RESIDUE 000 9 CONECT C 3 O OA OXT CONECT O 1 C CONECT OA 2 C CB CONECT CB 4 OA HB HBA HBB CONECT OXT 2 C HXT CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT HXT 1 OXT END HET 000 9 HETNAM 000 methyl hydrogen carbonate FORMUL 000 C2 H4 O3 RESIDUE 001 87 CONECT C01 3 C02 C06 C10 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 O03 CONECT C04 3 C03 C05 O04 CONECT C05 3 C04 C06 O05 CONECT C06 3 C01 C05 H061 CONECT O03 2 C03 C07 CONECT C07 4 O03 H071 H072 H073 CONECT O04 2 C04 C08 CONECT C08 4 O04 H081 H082 H083 CONECT O05 2 C05 C09 CONECT C09 4 O05 H091 H092 H093 CONECT C10 4 C01 F10 F11 C11 CONECT F10 1 C10 CONECT F11 1 C10 CONECT C11 3 C10 O11 N12 CONECT O11 1 C11 CONECT N12 3 C11 C12 C16 CONECT C12 4 N12 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N12 C15 C17 H161 CONECT C17 3 C16 O17 O18 CONECT O17 1 C17 CONECT O18 2 C17 C18 CONECT C18 4 O18 C19 C27 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 N23 H231 CONECT N23 2 C23 C24 CONECT C24 3 N23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C22 C25 H261 CONECT C27 4 C18 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C30 C34 H351 CONECT H021 1 C02 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H073 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H093 1 C09 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 C35 END HET 001 87 HETSYN 001 FKB-001 HETNAM 001 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIP HETNAM 2 001 ERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PR HETNAM 3 001 OPYL)-BUTYL ESTER FORMUL 001 C35 H42 F2 N2 O6 RESIDUE 002 67 CONECT C1 4 C2 C6 N3 H1 CONECT C2 4 C1 C3 C12 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 N3 C22 O4 CONECT C6 3 C1 O6 N2 CONECT C7 4 C8 C11 N2 H7 CONECT C8 4 C7 C13 H81 H82 CONECT C9 3 C10 N1 O3 CONECT C10 4 C9 C22 H101 H102 CONECT C11 3 C7 O1 O5 CONECT C12 4 C2 H121 H122 H123 CONECT N3 3 C1 C5 HN3 CONECT O6 1 C6 CONECT O1 1 C11 CONECT O2 2 N1 HO2 CONECT C13 4 C8 C20 C21 H13 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT N1 3 C9 O2 HN1 CONECT O3 1 C9 CONECT C22 4 C5 C10 C23 H22 CONECT C23 4 C22 C14 H231 H232 CONECT O4 1 C5 CONECT N2 3 C6 C7 HN2 CONECT O5 2 C11 HO5 CONECT C14 3 C23 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N3 CONECT HO2 1 O2 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN1 1 N1 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN2 1 N2 CONECT HO5 1 O5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET 002 67 HETNAM 002 N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOL HETNAM 2 002 EUCYL-L-LEUCINE FORMUL 002 C23 H35 N3 O6 RESIDUE 003 58 CONECT C2 3 O11 N3 N1 CONECT O11 1 C2 CONECT N3 3 C2 C7 C4 CONECT C7 4 N3 C8 H7C1 H7C2 CONECT C8 4 C7 C10 C9 H8 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C4 3 N3 N16 C5 CONECT N16 2 C4 N15 CONECT N15 3 N16 C23 C14 CONECT C23 4 N15 C24 H231 H232 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C30 C28 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C28 H33 CONECT C28 3 C29 C33 C27 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C14 3 N15 C17 C5 CONECT C17 3 C14 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 N20 H21 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C5 3 C4 C14 C6 CONECT C6 3 C5 O13 N1 CONECT O13 1 C6 CONECT N1 3 C2 C6 C12 CONECT C12 4 N1 H121 H122 H123 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET 003 58 HETNAM 003 5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3 HETNAM 2 003 -PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-D HETNAM 3 003 IONE FORMUL 003 C26 H25 N5 O2 RESIDUE 004 20 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 3 CA CG1 CG2 CONECT CE 3 CD1 CD2 HE CONECT CD1 3 CE CG1 HD1 CONECT CD2 3 CE CG2 HD2 CONECT CG1 3 CB CD1 HG1 CONECT CG2 3 CB CD2 HG2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HE 1 CE CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HXT 1 OXT END HET 004 20 HETSYN 004 L-Phenylglycine HETNAM 004 (2S)-amino(phenyl)ethanoic acid FORMUL 004 C8 H9 N1 O2 RESIDUE 005 27 CONECT C 3 O CA OXT CONECT N 3 CB1 HN HNA CONECT O 1 C CONECT CA 4 C CB1 OB2 HA CONECT CD 3 CG CE1 CE2 CONECT CG 4 CD CB1 HG HGA CONECT CH 3 CZ1 CZ2 HH CONECT CB1 4 N CA CG HB1 CONECT OB2 2 CA HOB2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CH CE1 HZ1 CONECT CZ2 3 CH CE2 HZ2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HG 1 CG CONECT HGA 1 CG CONECT HH 1 CH CONECT HB1 1 CB1 CONECT HOB2 1 OB2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HXT 1 OXT END HET 005 27 HETNAM 005 (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid FORMUL 005 C10 H13 N1 O3 RESIDUE 006 86 CONECT N2 3 C20 C48 HN2 CONECT C20 4 N2 C21 C28 H20 CONECT O20 2 C28 HO20 CONECT C21 4 C20 C22 H21 H21A CONECT O21 1 C29 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 4 C20 O20 C29 H28 CONECT C29 3 O21 C28 N50 CONECT N30 3 C31 C55 HN30 CONECT O30 2 C35 HO30 CONECT C31 4 N30 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O30 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H39 H39A CONECT C40 3 C41 C47 H40 CONECT O40 1 C48 CONECT C41 3 C40 C42 H41 CONECT O41 2 C45 C49 CONECT C42 3 C41 C43 C45 CONECT C43 4 C42 H43 H43A H43B CONECT C44 4 C46 H44 H44A H44B CONECT C45 3 O41 C42 C46 CONECT C46 3 C44 C45 C47 CONECT C47 3 C40 C46 H47 CONECT C48 3 N2 O40 C49 CONECT C49 4 O41 C48 H49 H49A CONECT C50 4 N50 S50 H50 H50A CONECT N50 3 C29 C50 C54 CONECT O50 1 C55 CONECT S50 2 C50 C51 CONECT C51 4 S50 C52 C53 C54 CONECT C52 4 C51 H52 H52A H52B CONECT C53 4 C51 H53 H53A H53B CONECT C54 4 N50 C51 C55 H54 CONECT C55 3 N30 O50 C54 CONECT HN2 1 N2 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN30 1 N30 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H54 1 C54 END HET 006 86 HETSYN 006 KNI-10006 HETNAM 006 (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}- HETNAM 2 006 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di HETNAM 3 006 hydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-ca HETNAM 4 006 rboxamide FORMUL 006 C35 H41 N3 O6 S1 RESIDUE 007 30 CONECT C1 4 C2 C3 H1C1 H1C2 CONECT C2 4 C1 C4 H2C1 H2C2 CONECT C3 4 C1 C5 C6 C12 CONECT C4 4 C2 C5 H4C1 H4C2 CONECT C5 4 C3 C4 H5C1 H5C2 CONECT C6 3 C3 C7 C8 CONECT C7 3 C6 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C9 C10 H11 CONECT C12 4 C3 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET 007 30 HETSYN 007 1-(1-PHENYLCYCLOPENTYL)METHANAMINE HETNAM 007 1-METHYLAMINE-1-BENZYL-CYCLOPENTANE FORMUL 007 C12 H17 N1 RESIDUE 008 48 CONECT F7 1 C1 CONECT C1 3 F7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT C8 4 C6 C9 H8C1 H8C2 CONECT C9 4 C8 N10 C11 H9 CONECT N10 3 C9 H101 H102 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C19 C15 CONECT C19 4 N14 C18 H191 H192 CONECT C18 3 C19 C20 C17 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C17 3 C18 C23 C16 CONECT C23 3 C22 C17 H23 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 N14 C16 C24 H15 CONECT C24 3 C15 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 H261 H262 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H261 1 N26 CONECT H262 1 N26 END HET 008 48 HETNAM 008 (S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4 HETNAM 2 008 -TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE FORMUL 008 C20 H22 F1 N3 O2 RESIDUE 009 88 CONECT C 3 O N C30 CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB C1 HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C1 4 CA OG C2 H1 CONECT OG 2 C1 HOG CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C20 HN2 CONECT C20 4 N2 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N27 CONECT C26 3 C21 C25 H26 CONECT N27 3 C25 C28 C29 CONECT C28 4 N27 H28 H28A H28B CONECT C29 4 N27 H29 H29A H29B CONECT C30 4 C N31 C35 C51 CONECT N31 3 C30 C32 HN31 CONECT C32 3 N31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 C36 CONECT C35 4 C30 N34 H35 H35A CONECT C36 4 N34 C41 H36 H36A CONECT C41 3 C36 C42 C43 CONECT C42 3 C41 C45 H42 CONECT C43 3 C41 C44 H43 CONECT C44 3 C43 C46 H44 CONECT C45 3 C42 C46 H45 CONECT C46 3 C44 C45 H46 CONECT C51 4 C30 C56 H51 H51A CONECT C52 3 C53 C57 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C51 C55 C57 CONECT C57 3 C52 C56 H57 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 C1 CONECT HOG 1 OG CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN31 1 N31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H57 1 C57 END HET 009 88 HETNAM 009 (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylam HETNAM 2 009 ino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4 HETNAM 3 009 -carboxamide FORMUL 009 C37 H43 N5 O3 RESIDUE 00A 49 CONECT O2P 2 P HO2P CONECT P 4 O2P O1P O3P O5' CONECT O1P 1 P CONECT O3P 2 P CC CONECT CC 3 O3P C1C O2 CONECT C1C 3 CC C2C C6C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 C3C CL4A C5C CONECT CL4A 1 C4C CONECT C5C 3 C4C C6C H5C CONECT C6C 3 C1C C5C H6C CONECT O2 1 CC CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT HO2P 1 O2P CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 END HET 00A 49 HETNAM 00A 5'-O-[(S)-{[(4-chlorophenyl)carbonyl]oxy}(hydroxy)phosp HETNAM 2 00A horyl]adenosine FORMUL 00A C17 H17 Cl1 N5 O8 P1 RESIDUE 00B 21 CONECT C 3 O CA OXT CONECT N 3 CA CD HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 SG3 CONECT CD 4 N SG3 HD HDA CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT SG3 2 CB CD CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HD 1 CD CONECT HDA 1 CD CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HXT 1 OXT END HET 00B 21 HETNAM 00B (4R)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid FORMUL 00B C6 H11 N1 O2 S1 RESIDUE 00C 17 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O O4 CONECT O 1 C CONECT CB 4 CA SG HB HBA CONECT SG 4 CB OD2 O3 OD1 CONECT OD2 1 SG CONECT O3 1 SG CONECT O4 2 C H6 CONECT OD1 2 SG HOD1 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H6 1 O4 CONECT HOD1 1 OD1 END HET 00C 17 HETSYN 00C D-Cysteine sulfinic acid HETNAM 00C 3-sulfo-D-alanine FORMUL 00C C3 H7 N1 O5 S1 RESIDUE 00D 22 CONECT N 3 CA HN HNA CONECT CA 4 N CB1 CB2 HA CONECT CB1 4 CA CD1 CD2 CD3 CONECT CB2 4 CA HB2 HB2A HB2B CONECT CD1 4 CB1 HD1 HD1A HD1B CONECT CD2 4 CB1 HD2 HD2A HD2B CONECT CD3 4 CB1 HD3 HD3A HD3B CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB2B 1 CB2 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HD3B 1 CD3 END HET 00D 22 HETNAM 00D (2R)-3,3-dimethylbutan-2-amine FORMUL 00D C6 H15 N1 RESIDUE 00E 21 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C NB HAA HAB CONECT NB 3 CA CD1 CD2 CONECT OZ 2 CE1 CE2 CONECT CD1 4 NB CE1 HD1 HD1A CONECT CD2 4 NB CE2 HD2 HD2A CONECT CE1 4 OZ CD1 HE1 HE1A CONECT CE2 4 OZ CD2 HE2 HE2A CONECT OXT 2 C HXT CONECT HAA 1 CA CONECT HAB 1 CA CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HE1 1 CE1 CONECT HE1A 1 CE1 CONECT HE2 1 CE2 CONECT HE2A 1 CE2 CONECT HXT 1 OXT END HET 00E 21 HETNAM 00E morpholin-4-ylacetic acid FORMUL 00E C6 H11 N1 O3 RESIDUE 00F 36 CONECT N13 3 C15 HN13 HN1A CONECT C15 4 N13 C16 P33 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT P33 4 C15 O36 C37 OP3 CONECT O36 2 P33 HO36 CONECT C37 4 P33 C39 H37 H37A CONECT C39 4 C37 C40 C45 H39 CONECT C40 4 C39 H40 H40A H40B CONECT C45 3 C39 O46 OXT CONECT O46 1 C45 CONECT OP3 1 P33 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO36 1 O36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT OXT 2 C45 HXT CONECT HXT 1 OXT END HET 00F 36 HETNAM 00F (2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosph HETNAM 2 00F oryl]-2-methylpropanoic acid FORMUL 00F C12 H18 N1 O4 P1 RESIDUE 00G 31 CONECT C17 3 C16 N13 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 N13 H14 CONECT N13 3 C17 C14 C12 CONECT C12 4 N13 C11 H12 H12A CONECT C11 4 C12 O10 H11 H11A CONECT O10 2 C11 C3 CONECT C3 3 O10 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C9 C6 CONECT C9 3 C5 C8 H9 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C1 CONECT C1 3 C2 C6 H1 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H1 1 C1 CONECT HN7 1 N7 END HET 00G 31 HETNAM 00G 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole FORMUL 00G C14 H14 N2 O1 RESIDUE 00H 33 CONECT N12 3 C13 HN12 HN1A CONECT C13 4 N12 C14 P21 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT P21 4 C13 O22 O23 C24 CONECT O22 2 P21 HO22 CONECT O23 1 P21 CONECT C24 4 P21 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 O27 OXT CONECT O27 1 C26 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO22 1 O22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT OXT 2 C26 HXT CONECT HXT 1 OXT END HET 00H 33 HETNAM 00H 3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl] HETNAM 2 00H propanoic acid FORMUL 00H C11 H16 N1 O4 P1 RESIDUE 00I 77 CONECT C 3 O N1 CA CONECT N 3 S CA HN CONECT O 1 C CONECT S 4 N C2 O1S O2S CONECT C1 3 C2 C9 H1 CONECT N1 3 C CA1 HN1 CONECT O1 1 C21 CONECT C2 3 S C1 C3 CONECT N2 3 C21 C22 C62 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CF 3 CZ NG1 NG2 CONECT CG 4 CB CD HG HGA CONECT CZ 3 CF CE1 CE2 CONECT C10 3 C4 C5 C9 CONECT O1S 1 S CONECT C21 3 O1 N2 CA1 CONECT C22 4 N2 C32 H22 H22A CONECT O2S 1 S CONECT C32 4 C22 C42 H32 H32A CONECT C42 4 C32 C52 H42 H42A CONECT C52 4 C42 C62 H52 H52A CONECT C62 4 N2 C52 H62 H62A CONECT CA1 4 N1 C21 CB1 HA1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CD1 3 CE1 CG1 HD1 CONECT CD2 3 CE2 CG1 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT OE1 1 CD CONECT CE2 3 CZ CD2 HE2 CONECT CG1 3 CB1 CD1 CD2 CONECT NG1 2 CF HNG1 CONECT NG2 3 CF HNG2 HNGA CONECT HN 1 N CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT OE2 2 CD HOE2 CONECT HG 1 CG CONECT HGA 1 CG CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HNG1 1 NG1 CONECT HNG2 1 NG2 CONECT HNGA 1 NG2 CONECT HOE2 1 OE2 END HET 00I 77 HETNAM 00I N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-y HETNAM 2 00I lethyl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamin HETNAM 3 00I e FORMUL 00I C30 H35 N5 O6 S1 RESIDUE 00J 61 CONECT O30 1 C26 CONECT C26 3 O30 N28 C25 CONECT N28 3 C26 C2 H28 CONECT C2 4 N28 H21C H22C H23C CONECT C25 3 C26 C21 C17 CONECT C21 3 C25 C6 C24 CONECT C6 3 C21 C4 H6 CONECT C24 3 C21 O31 C10 CONECT O31 2 C24 C17 CONECT C17 3 C25 O31 C1 CONECT C1 4 C17 H11C H12C H13C CONECT C10 3 C24 C19 H10 CONECT C19 3 C10 C4 O34 CONECT C4 3 C6 C19 H4 CONECT O34 2 C19 C22 CONECT C22 3 O34 C7 C20 CONECT C7 3 C22 C8 H7 CONECT C20 3 C22 C5 C23 CONECT C5 3 C20 C3 H5 CONECT C23 3 C20 N27 C9 CONECT N27 2 C23 C8 CONECT C8 3 C7 N27 H8 CONECT C9 3 C23 C18 H9 CONECT C18 3 C9 C3 O33 CONECT C3 3 C5 C18 H3 CONECT O33 2 C18 C16 CONECT C16 4 O33 C15 H161 H162 CONECT C15 4 C16 N29 H151 H152 CONECT N29 3 C15 C11 C12 CONECT C11 4 N29 C13 H111 H112 CONECT C12 4 N29 C14 H121 H122 CONECT C14 4 C12 O32 H141 H142 CONECT O32 2 C14 C13 CONECT C13 4 C11 O32 H131 H132 CONECT H28 1 N28 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET 00J 61 HETSYN 00J PF-00337210 HETNAM 00J N,2-DIMETHYL-6-{[7-(2-MORPHOLIN-4-YLETHOXY)QUINOLIN-4-Y HETNAM 2 00J L]OXY}-1-BENZOFURAN-3-CARBOXAMIDE FORMUL 00J C26 H27 N3 O5 RESIDUE 00K 82 CONECT C1 4 C2 N2 C8 H1 CONECT N1 3 N2 C3 C4 CONECT O1 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C1 N1 C7 CONECT O2 1 C8 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 C7 C9 CONECT C7 3 O1 N2 C6 CONECT C8 3 C1 O2 N CONECT C9 4 C6 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C 4 O CA CX H40 CONECT N 3 C8 CA HN CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB H41 CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE H42 CONECT CG 4 CB CD HG H43 CONECT CX 3 C OX NX CONECT OX 1 CX CONECT NZ 3 CE HNZ H44 CONECT C1X 4 C6X C2X NX H1X CONECT C6X 4 C1X C5X H6X H6XA CONECT C5X 4 C6X C4X H5X H5XA CONECT C4X 4 C5X C3X H4X H4XA CONECT C3X 4 C4X C2X H3X H3XA CONECT C2X 4 C1X C3X H2X H2XA CONECT NX 3 CX C1X HNX CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HG 1 CG CONECT HNZ 1 NZ CONECT H40 1 C CONECT H41 1 CB CONECT H42 1 CE CONECT H43 1 CG CONECT H44 1 NZ CONECT H6X 1 C6X CONECT H5X 1 C5X CONECT H4X 1 C4X CONECT H3X 1 C3X CONECT H2X 1 C2X CONECT HNX 1 NX CONECT H1X 1 C1X CONECT H2XA 1 C2X CONECT H3XA 1 C3X CONECT H4XA 1 C4X CONECT H5XA 1 C5X CONECT H6XA 1 C6X END HET 00K 82 HETSYN 00K MOL-106 HETNAM 00K (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)- HETNAM 2 00K 2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H- HETNAM 3 00K pyrazolo[1,2-a]pyridazine-1-carboxamide FORMUL 00K C28 H44 N6 O4 RESIDUE 00L 84 CONECT C1 4 C2 N2 C8 H1 CONECT N1 3 N2 C3 C4 CONECT O1 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C1 N1 C7 CONECT O2 1 C8 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 C7 C9 CONECT C7 3 O1 N2 C6 CONECT C8 3 C1 O2 N CONECT C9 4 C6 C10 H9 H9A CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C 4 O CA C9X H41 CONECT N 3 C8 CA HN CONECT O 2 C H42 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT O1X 1 C9X CONECT C9X 3 C O1X N1X CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT C1X 3 C6X C2X C7X CONECT C6X 3 C1X C5X H6X CONECT C5X 3 C6X C4X H5X CONECT C4X 3 C5X C3X H4X CONECT C3X 3 C4X C2X H3X CONECT C2X 3 C1X C3X H2X CONECT C7X 4 C1X C8X H7X H7XA CONECT C8X 4 C7X N1X H8X H8XA CONECT N1X 3 C9X C8X HN1X CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H41 1 C CONECT H42 1 O CONECT H6X 1 C6X CONECT H5X 1 C5X CONECT H4X 1 C4X CONECT H3X 1 C3X CONECT H2X 1 C2X CONECT H7X 1 C7X CONECT H7XA 1 C7X CONECT H8X 1 C8X CONECT H8XA 1 C8X CONECT HN1X 1 N1X END HET 00L 84 HETSYN 00L MOL-126 HETNAM 00L (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{( HETNAM 2 00L 1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl HETNAM 3 00L ]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxa HETNAM 4 00L mide FORMUL 00L C30 H42 N8 O4 RESIDUE 00M 27 CONECT C60 4 N C61 C68 H60 CONECT N 3 C60 H H2 CONECT O60 2 C68 HO60 CONECT C61 4 C60 C62 H61 H61A CONECT O 1 C CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C68 4 C60 O60 C H68 CONECT C 3 O C68 OXT CONECT H60 1 C60 CONECT H 1 N CONECT H2 1 N CONECT HO60 1 O60 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 00M 27 HETNAM 00M (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid FORMUL 00M C10 H13 N1 O3 RESIDUE 00N 70 CONECT C1 4 C2 N2 C8 H1 CONECT N1 3 N2 C3 C4 CONECT O1 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C1 N1 C7 CONECT O2 1 C8 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 C7 C9 CONECT C7 3 O1 N2 C6 CONECT C8 3 C1 O2 N CONECT C9 4 C6 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C 4 O CA C1X H33 CONECT N 3 C8 CA HN CONECT O 2 C H34 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT C1X 3 C N1X S1X CONECT N1X 2 C1X C2X CONECT S1X 2 C1X C3X CONECT C2X 3 N1X C3X H2X CONECT C3X 3 S1X C2X H3X CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT H2X 1 C2X CONECT H3X 1 C3X CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H33 1 C CONECT H34 1 O END HET 00N 70 HETSYN 00N MOL-127 HETNAM 00N (1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[( HETNAM 2 00N S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydr HETNAM 3 00N o-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide FORMUL 00N C24 H34 N8 O3 S1 RESIDUE 00O 33 CONECT C37 3 C26 C7 H37 CONECT C26 3 C37 C25 H26 CONECT C25 3 C26 C34 H25 CONECT C34 3 C25 C23 H34 CONECT C23 3 C34 C7 H23 CONECT C7 3 C37 C23 CB CONECT CB 4 C7 CA C1 HB1 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA H H2 CONECT C1 3 CB C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2A CONECT H37 1 C37 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H34 1 C34 CONECT H23 1 C23 CONECT HB1 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2A 1 C2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 00O 33 HETNAM 00O beta-phenyl-D-phenylalanine FORMUL 00O C15 H15 N1 O2 RESIDUE 00P 62 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C18 HN1 CONECT C2 4 C1 C3 C7 H2 CONECT N2 3 C5 HN2 HN2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 N2 C4 C6 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C2 C6 H7 H7A CONECT N07 3 C08 C12 C31 CONECT C08 3 N07 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 N11 C14 CONECT N11 3 N10 C12 C17 CONECT C12 3 N07 N11 O13 CONECT O13 1 C12 CONECT C14 4 N10 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 N11 C16 C18 H17 CONECT C18 3 N1 C17 O19 CONECT O19 1 C18 CONECT C31 4 N07 C32 H31 H31A CONECT C32 4 C31 S33 H32 H32A CONECT S33 4 C32 O34 O35 C36 CONECT O34 1 S33 CONECT O35 1 S33 CONECT C36 3 S33 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET 00P 62 HETNAM 00P (5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2 HETNAM 2 00P -(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]tr HETNAM 3 00P iazolo[1,2-a]pyridazine-5-carboxamide FORMUL 00P C22 H29 N5 O5 S1 RESIDUE 00Q 73 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O NX CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT NX 3 C CAX CDX CONECT CAX 4 NX CX CBX HAX CONECT CX 3 CAX OX NY CONECT OX 1 CX CONECT CBX 4 CAX CGX HBX HBXA CONECT CGX 4 CBX CDX HGX H17 CONECT CDX 4 NX CGX HDX H12 CONECT CY 4 OY CAY C17 HY CONECT NY 3 CX CAY HNY CONECT OY 2 CY HOY CONECT CAY 4 CY NY CBY HAY CONECT CBY 4 CAY CGY HBY HBYA CONECT CDY 4 NEY CGY HDY HDYA CONECT NEY 3 CDY CZY HNEY CONECT CGY 4 CBY CDY HGY HGYA CONECT NH1 2 CZY HNH1 CONECT NH2 3 CZY HNH2 HNHA CONECT CZY 3 NEY NH1 NH2 CONECT S1 2 C17 C71 CONECT N11 2 C17 C21 CONECT C17 3 CY S1 N11 CONECT C21 3 N11 C31 C71 CONECT C31 3 C21 C41 H31 CONECT C41 3 C31 C51 H41 CONECT C51 3 C41 C61 H51 CONECT C61 3 C51 C71 H61 CONECT C71 3 S1 C21 C61 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HAX 1 CAX CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HGX 1 CGX CONECT H17 1 CGX CONECT HDX 1 CDX CONECT H12 1 CDX CONECT HNH1 1 NH1 CONECT HY 1 CY CONECT HNY 1 NY CONECT HOY 1 OY CONECT HAY 1 CAY CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HDY 1 CDY CONECT HDYA 1 CDY CONECT HNEY 1 NEY CONECT HGY 1 CGY CONECT HGYA 1 CGY CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H31 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H61 1 C61 END HET 00Q 73 HETSYN 00Q RWJ-30353 HETNAM 00Q D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hyd HETNAM 2 00Q roxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide FORMUL 00Q C27 H35 N7 O3 S1 RESIDUE 00R 66 CONECT C01 4 C02 C06 H01 H01A CONECT C02 4 C01 C03 N20 H02 CONECT C03 4 C02 C04 H03 H03A CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 C06 C22 H05 CONECT C06 4 C01 C05 H06 H06A CONECT N07 3 C08 C12 C31 CONECT C08 3 N07 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 N11 C14 CONECT N11 3 N10 C12 C17 CONECT C12 3 N07 N11 O13 CONECT O13 1 C12 CONECT C14 4 N10 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 N11 C16 C18 H17 CONECT C18 3 C17 O19 N20 CONECT O19 1 C18 CONECT N20 3 C02 C18 HN20 CONECT C22 3 C05 N23 C26 CONECT N23 3 C22 C24 HN23 CONECT C24 3 N23 N25 N27 CONECT N25 2 C24 C26 CONECT C26 3 C22 N25 H26 CONECT N27 3 C24 HN27 HN2A CONECT C31 4 N07 C32 H31 H31A CONECT C32 4 C31 S33 H32 H32A CONECT S33 4 C32 O34 O35 C36 CONECT O34 1 S33 CONECT O35 1 S33 CONECT C36 3 S33 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT HN23 1 N23 END HET 00R 66 HETNAM 00R (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1 HETNAM 2 00R ,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro HETNAM 3 00R -1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide FORMUL 00R C24 H29 N7 O5 S1 RESIDUE 00S 22 CONECT N23 3 C16 HN23 H2 CONECT C16 4 N23 C17 H16 H16A CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C24 H21 CONECT C24 3 C21 C27 C19 CONECT C27 3 C24 N35 N34 CONECT N35 2 C27 HN35 CONECT N34 3 C27 HN34 HN3A CONECT C19 3 C24 C18 H19 CONECT C18 3 C17 C19 H18 CONECT HN23 1 N23 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HN35 1 N35 CONECT HN34 1 N34 CONECT HN3A 1 N34 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H2 1 N23 END HET 00S 22 HETNAM 00S 4-(aminomethyl)benzenecarboximidamide FORMUL 00S C8 H11 N3 RESIDUE 00T 22 CONECT N19 3 C10 HN19 H2 CONECT C10 4 N19 C6 H10 H10A CONECT C6 3 C10 C5 C7 CONECT C5 3 C6 C32 C4 CONECT C32 4 C5 N33 H32 H32A CONECT N33 3 C32 HN33 HN3A CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL1 C7 CONECT CL1 1 C2 CONECT C7 3 C6 C2 H7 CONECT HN19 1 N19 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H2 1 N19 END HET 00T 22 HETNAM 00T (4-chlorobenzene-1,2-diyl)dimethanamine FORMUL 00T C8 H11 Cl1 N2 RESIDUE 00U 40 CONECT C1 4 C2 N2 C8 H1 CONECT N1 3 N2 C3 C4 CONECT O1 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C1 N1 C7 CONECT O2 1 C8 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 C7 C9 CONECT C7 3 O1 N2 C6 CONECT C8 3 C1 O2 OXT CONECT C9 4 C6 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT OXT 2 C8 HXT CONECT HXT 1 OXT END HET 00U 40 HETNAM 00U (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2 HETNAM 2 00U -a]pyridazine-1-carboxylic acid FORMUL 00U C15 H19 N3 O3 RESIDUE 00V 28 CONECT C 4 O CA CX H40 CONECT N 3 CA HN H2 CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB H41 CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE H42 CONECT CG 4 CB CD HG H43 CONECT CX 3 C OX OXT CONECT OX 1 CX CONECT NZ 3 CE HNZ H44 CONECT HN 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HG 1 CG CONECT HNZ 1 NZ CONECT H40 1 C CONECT H41 1 CB CONECT H42 1 CE CONECT H43 1 CG CONECT H44 1 NZ CONECT H2 1 N CONECT OXT 2 CX HXT CONECT HXT 1 OXT END HET 00V 28 HETNAM 00V (2S,3S)-3,7-diamino-2-hydroxyheptanoic acid FORMUL 00V C7 H16 N2 O3 RESIDUE 00W 30 CONECT C 4 O CA CX H41 CONECT N 3 CA HN H2 CONECT O 2 C H42 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT OX 1 CX CONECT CX 3 C OX OXT CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H41 1 C CONECT H42 1 O CONECT H2 1 N CONECT OXT 2 CX HXT CONECT HXT 1 OXT END HET 00W 30 HETNAM 00W 3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-L-erythro- HETNAM 2 00W hexonic acid FORMUL 00W C7 H16 N4 O3 RESIDUE 00X 22 CONECT N30 3 C31 HN30 HN3A CONECT O30 2 C35 HO30 CONECT C31 4 N30 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O30 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H39 H39A CONECT HN30 1 N30 CONECT HN3A 1 N30 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 END HET 00X 22 HETNAM 00X (1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol FORMUL 00X C9 H11 N1 O1 RESIDUE 00Y 33 CONECT C 4 O CA C1X H33 CONECT N 3 CA HN H2 CONECT O 2 C H34 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT C1X 3 C N1X S1X CONECT N1X 2 C1X C2X CONECT S1X 2 C1X C3X CONECT C2X 3 N1X C3X H2X CONECT C3X 3 S1X C2X H3X CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT H2X 1 C2X CONECT H3X 1 C3X CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H33 1 C CONECT H34 1 O CONECT H2 1 N END HET 00Y 33 HETNAM 00Y 1-[(4S,5S)-4-amino-5-hydroxy-5-(1,3-thiazol-2-yl)pentyl HETNAM 2 00Y ]guanidine FORMUL 00Y C9 H17 N5 O1 S1 RESIDUE 010 16 CONECT C 4 O C6 H HA CONECT O 2 C HO CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C C1 C5 CONECT H 1 C CONECT HA 1 C CONECT HO 1 O CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET 010 16 HETNAM 010 phenylmethanol FORMUL 010 C7 H8 O1 RESIDUE 011 25 CONECT C5 4 C4 C6 HAA HAAA CONECT C4 4 C5 C3 HAB HABA CONECT O 1 C1 CONECT C6 4 C5 C7 HAU HAUA CONECT C3 4 C4 C2 HAV HAVA CONECT C7 4 C6 N HAW HAWA CONECT C2 4 C3 C1 HAX HAXA CONECT N 3 C7 HNBA H2 CONECT C1 3 O C2 OXT CONECT HAA 1 C5 CONECT HAAA 1 C5 CONECT HAB 1 C4 CONECT HABA 1 C4 CONECT HAU 1 C6 CONECT HAUA 1 C6 CONECT HAV 1 C3 CONECT HAVA 1 C3 CONECT HAW 1 C7 CONECT HAWA 1 C7 CONECT HAX 1 C2 CONECT HAXA 1 C2 CONECT HNBA 1 N CONECT H2 1 N CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 011 25 HETNAM 011 7-aminoheptanoic acid FORMUL 011 C7 H15 N1 O2 RESIDUE 012 79 CONECT C 3 O N C30 CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB C1 HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C1 4 CA OG C2 H1 CONECT OG 2 C1 HOG CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C20 HN2 CONECT C20 4 N2 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N27 CONECT C26 3 C21 C25 H26 CONECT N27 3 C25 C28 C29 CONECT C28 4 N27 H28 H28A H28B CONECT C29 4 N27 H29 H29A H29B CONECT C30 4 C N31 C35 H30 CONECT N31 3 C30 C32 HN31 CONECT C32 3 N31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 C36 CONECT C35 4 C30 N34 H35 H35A CONECT C36 4 N34 C41 H36 H36A CONECT C41 3 C36 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 O47 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT O47 2 C43 C48 CONECT C48 4 O47 H48 H48A H48B CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 C1 CONECT HOG 1 OG CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT HN31 1 N31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 END HET 012 79 HETSYN 012 (S)-1-(3-methoxy-benzyl)-2-oxo-imidazolidine-4-carboxyl HETSYN 2 012 ic acid[(1S,2R)-1-benzyl-3-(3-dimethylamino-benzylamino HETSYN 3 012 )-2-hydroxy-propyl]-amide HETNAM 012 (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]am HETNAM 2 012 ino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazol HETNAM 3 012 idine-4-carboxamide FORMUL 012 C31 H39 N5 O4 RESIDUE 013 15 CONECT C1 3 C2 N5 H1 CONECT C2 3 C1 S3 C6 CONECT S3 2 C2 C4 CONECT C4 3 S3 N5 H4 CONECT N5 2 C1 C4 CONECT C6 4 C2 O7 H61 H62A CONECT O7 2 C6 C10 CONECT C10 3 O7 O24 OXT CONECT O24 1 C10 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT OXT 2 C10 HXT CONECT HXT 1 OXT END HET 013 15 HETNAM 013 1,3-thiazol-5-ylmethyl hydrogen carbonate FORMUL 013 C5 H5 N1 O3 S1 RESIDUE 014 25 CONECT F 1 C8 CONECT CL 1 C10 CONECT C1 3 O1 C2 O2 CONECT N1 2 N2 C3 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C4 CONECT N2 3 N1 C4 C5 CONECT O2 1 C1 CONECT C3 3 N1 C2 H3 CONECT N3 3 C5 C6 HN3 CONECT C4 3 C2 N2 H4 CONECT N4 2 C5 C12 CONECT C5 3 N2 N3 N4 CONECT C6 3 N3 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 F C7 C10 CONECT C10 3 CL C8 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 N4 C6 C11 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H11 1 C11 CONECT HN3 1 N3 END HET 014 25 HETNAM 014 1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole- HETNAM 2 014 4-carboxylic acid FORMUL 014 C11 H6 Cl1 F1 N4 O2 RESIDUE 015 45 CONECT N11 3 C12 H11 H2 CONECT C12 4 N11 C13 C26 H12 CONECT C13 4 C12 C14 O41 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C44 N58 H15 CONECT C26 4 C12 C28 H261 H262 CONECT C28 3 C26 C31 C35 CONECT C31 3 C28 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C28 C34 H35 CONECT O41 2 C13 HO4 CONECT C44 4 C15 C45 H441 H442 CONECT C45 3 C44 C48 C52 CONECT C48 3 C45 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C45 C51 H52 CONECT N58 3 C15 H58 H1 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HO4 1 O41 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H58 1 N58 CONECT H2 1 N11 CONECT H1 1 N58 END HET 015 45 HETNAM 015 (2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol FORMUL 015 C18 H24 N2 O1 RESIDUE 016 86 CONECT N30 3 C31 C55 HN30 CONECT O30 2 C35 HO30 CONECT C31 4 N30 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O30 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H39 H39A CONECT C40 3 O40 C41 N60 CONECT O40 1 C40 CONECT C41 4 C40 O41 H41 H41A CONECT O41 2 C41 C42 CONECT C42 3 O41 C43 C48 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 H44 H44A H44B CONECT C45 3 C43 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C42 C47 C49 CONECT C49 4 C48 H49 H49A H49B CONECT C50 4 N50 S50 H50 H50A CONECT N50 3 C50 C54 C69 CONECT O50 1 C55 CONECT S50 2 C50 C51 CONECT C51 4 S50 C52 C53 C54 CONECT C52 4 C51 H52 H52A H52B CONECT C53 4 C51 H53 H53A H53B CONECT C54 4 N50 C51 C55 H54 CONECT C55 3 N30 O50 C54 CONECT C60 4 N60 C61 C68 H60 CONECT N60 3 C40 C60 HN60 CONECT O60 2 C68 HO60 CONECT C61 4 C60 C62 H61 H61A CONECT O61 1 C69 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C68 4 C60 O60 C69 H68 CONECT C69 3 N50 O61 C68 CONECT HN30 1 N30 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H54 1 C54 CONECT H60 1 C60 CONECT HN60 1 N60 CONECT HO60 1 O60 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 END HET 016 86 HETSYN 016 KNI-10772 HETNAM 016 (4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}- HETNAM 2 016 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di HETNAM 3 016 hydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-ca HETNAM 4 016 rboxamide FORMUL 016 C35 H41 N3 O6 S1 RESIDUE 017 75 CONECT N1 3 C2 H11 H12 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H321 H322 CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H20 1 N20 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET 017 75 HETSYN 017 Darunavir, TMC114, UIC-94017 HETNAM 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[ HETNAM 2 017 (4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYD HETNAM 3 017 ROXYPROPYLCARBAMATE FORMUL 017 C27 H37 N3 O7 S1 RESIDUE 018 29 CONECT OAR 1 NAQ CONECT NAQ 3 OAR OAP CAI CONECT OAP 1 NAQ CONECT CAI 3 NAQ CAH CAJ CONECT CAH 3 CAI CAD HAH CONECT CAD 3 CAH CAC CAE CONECT CAC 4 CAD FAA FAG FAB CONECT FAA 1 CAC CONECT FAG 1 CAC CONECT FAB 1 CAC CONECT CAJ 3 CAI CAF NAK CONECT CAF 3 CAJ CAE HAF CONECT CAE 3 CAD CAF HAE CONECT NAK 3 CAJ CAL HNAK CONECT CAL 4 NAK CAM HAL HALA CONECT CAM 3 CAL CAN CAS CONECT CAN 3 CAM SAO HAN CONECT SAO 2 CAN CAT CONECT CAT 3 SAO CAS HAT CONECT CAS 3 CAM CAT HAS CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HNAK 1 NAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAN 1 CAN CONECT HAT 1 CAT CONECT HAS 1 CAS END HET 018 29 HETNAM 018 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)anil HETNAM 2 018 ine FORMUL 018 C12 H9 F3 N2 O2 S1 RESIDUE 019 28 CONECT C21 3 N74 O76 OXT CONECT N74 3 C21 C75 C95 CONECT C75 4 N74 C77 H751 H752 CONECT O76 1 C21 CONECT C77 3 C75 C80 N83 CONECT C80 3 C77 S81 H80 CONECT S81 2 C80 C82 CONECT C82 3 S81 N83 C85 CONECT N83 2 C77 C82 CONECT C85 4 C82 C86 C90 H85 CONECT C86 4 C85 H861 H862 H863 CONECT C90 4 C85 H901 H902 H903 CONECT C95 4 N74 H951 H952 H953 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H80 1 C80 CONECT H85 1 C85 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 CONECT H901 1 C90 CONECT H902 1 C90 CONECT H903 1 C90 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H953 1 C95 CONECT OXT 2 C21 HXT CONECT HXT 1 OXT END HET 019 28 HETNAM 019 methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbami HETNAM 2 019 c acid FORMUL 019 C9 H14 N2 O2 S1 RESIDUE 01A 99 CONECT O7A 2 P3A HO7A CONECT P3A 4 O7A O9A O8A O3A' CONECT O9A 2 P3A HO9A CONECT O8A 1 P3A CONECT O3A' 2 P3A C3A' CONECT C3A' 4 O3A' C2A' C4A' H3A' CONECT C2A' 4 C3A' O2A' C1A' H2A' CONECT O2A' 2 C2A' H2AA CONECT C1A' 4 C2A' N9A O4A' H1A' CONECT N9A 3 C1A' C4A C8A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN6A HN6B CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C4A C2A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT O4A' 2 C1A' C4A' CONECT C4A' 4 C3A' O4A' C5A' H4A' CONECT C5A' 4 C4A' O5A' H5A' H5AA CONECT O5A' 2 C5A' P1A CONECT P1A 4 O5A' O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5A CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP HCP HCPA CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT CAP 4 CBP OAP C9P HAP CONECT OAP 2 CAP HOAP CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8P CONECT C7P 4 N8P C6P H7P H7PA CONECT C6P 4 C7P C5P H6P H6PA CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4P CONECT C3P 4 N4P C2P H3P H3PA CONECT C2P 4 C3P S1P H2P H2PA CONECT S1P 2 C2P C1 CONECT C1 4 S1P C H1 H1A CONECT C 3 C1 O2 C1' CONECT O2 1 C CONECT C1' 3 C C6 C2 CONECT C6 3 C1' C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1' C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 CL4A CONECT CL4A 1 C4 CONECT HO7A 1 O7A CONECT HO9A 1 O9A CONECT H3A' 1 C3A' CONECT H2A' 1 C2A' CONECT H2AA 1 O2A' CONECT H1A' 1 C1A' CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT H4A' 1 C4A' CONECT H5A' 1 C5A' CONECT H5AA 1 C5A' CONECT HO2A 1 O2A CONECT HO5A 1 O5A CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HN8P 1 N8P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT HN4P 1 N4P CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 END HET 01A 99 HETNAM 01A 4-Chlorophenacyl-coenzyme A FORMUL 01A C29 H41 Cl1 N7 O17 P3 S1 RESIDUE 01B 27 CONECT C1 4 C2 N2 C6 H1 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 C1 HN2 HN2A CONECT O2 2 C2 HO2 CONECT C3 3 C2 OXT O3 CONECT OXT 2 C3 HXT CONECT C6 4 C1 C7 H6 H6A CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O3 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO2 1 O2 CONECT HXT 1 OXT CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET 01B 27 HETNAM 01B (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid FORMUL 01B C10 H13 N1 O3 RESIDUE 01C 32 CONECT N 3 CA HN3 H2 CONECT CA 4 N CB C H25 CONECT CB 4 CA CG H261 H262 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 H30 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE1 3 CD1 CE2 HN33 CONECT CZ2 3 CE2 CH2 H34 CONECT CH2 3 CZ2 CZ3 H35 CONECT CZ3 3 CH2 CE3 H36 CONECT CE3 3 CD2 CZ3 H37 CONECT C 3 CA O C1 CONECT O 1 C CONECT C1 4 C F11 F12 C2 CONECT F11 1 C1 CONECT F12 1 C1 CONECT C2 4 C1 F21 F22 F23 CONECT F21 1 C2 CONECT F22 1 C2 CONECT F23 1 C2 CONECT HN3 1 N CONECT H25 1 CA CONECT H261 1 CB CONECT H262 1 CB CONECT H30 1 CD1 CONECT HN33 1 NE1 CONECT H34 1 CZ2 CONECT H35 1 CH2 CONECT H36 1 CZ3 CONECT H37 1 CE3 CONECT H2 1 N END HET 01C 32 HETNAM 01C (4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pen HETNAM 2 01C tan-3-one FORMUL 01C C13 H11 F5 N2 O1 RESIDUE 01E 87 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB H11 H12 H13 CONECT CG2 4 CB H21 H22 H23 CONECT CG3 4 CB H31 H32 H33 CONECT C 3 CA O N CONECT O 1 C CONECT N 3 C CA1 H CONECT CA1 4 N CB1 C1 HA CONECT CB1 4 CA1 CG11 CG21 CG31 CONECT CG11 4 CB1 HG11 HG12 HG13 CONECT CG21 4 CB1 HG21 HG22 HG23 CONECT CG31 4 CB1 HG31 HG32 HG33 CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 CB2 C2 HA3 CONECT CB2 4 CA2 CG HB2 HB3 CONECT CG 3 CB2 OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE1 CE2 CONECT CE1 3 ND2 CH1 HE1 CONECT CH1 3 CE1 CH2 HH1 CONECT CE2 3 ND2 CH2 HE2 CONECT CH2 3 CH1 CE2 HH2 CONECT C2 3 CA2 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 H2 CONECT CA3 4 N2 C3 CB3 HA4 CONECT C3 4 CA3 O3 C11 H43 CONECT O3 2 C3 H44 CONECT CB3 4 CA3 HB1 HB21 HB31 CONECT C11 3 C3 O11 N21 CONECT O11 1 C11 CONECT N21 3 C11 C31 HN2 CONECT C31 4 N21 C4 H311 H321 CONECT C4 3 C31 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 I7 C8 CONECT I7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H11 1 CG1 CONECT H12 1 CG1 CONECT H13 1 CG1 CONECT H21 1 CG2 CONECT H22 1 CG2 CONECT H23 1 CG2 CONECT H31 1 CG3 CONECT H32 1 CG3 CONECT H33 1 CG3 CONECT H 1 N CONECT HA 1 CA1 CONECT HG11 1 CG11 CONECT HG12 1 CG11 CONECT HG13 1 CG11 CONECT HG21 1 CG21 CONECT HG22 1 CG21 CONECT HG23 1 CG21 CONECT HG31 1 CG31 CONECT HG32 1 CG31 CONECT HG33 1 CG31 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB2 1 CB2 CONECT HB3 1 CB2 CONECT HE1 1 CE1 CONECT HH1 1 CH1 CONECT HE2 1 CE2 CONECT HH2 1 CH2 CONECT H2 1 N2 CONECT HA4 1 CA3 CONECT HB1 1 CB3 CONECT HB21 1 CB3 CONECT HB31 1 CB3 CONECT HN2 1 N21 CONECT H311 1 C31 CONECT H321 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H43 1 C3 CONECT H44 1 O3 END HET 01E 87 HETSYN 01E BILC 821 HETNAM 01E (2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)- HETNAM 2 01E 3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-y HETNAM 3 01E l]amino]-1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimeth HETNAM 4 01E yl-butanamide FORMUL 01E C31 H44 I1 N5 O6 RESIDUE 01F 12 CONECT C 3 O O1 OXT CONECT O 1 C CONECT O1 2 C C1 CONECT C1 4 O1 C2 H241 H242 CONECT C2 4 C1 H251 H252 H253 CONECT H241 1 C1 CONECT H242 1 C1 CONECT H251 1 C2 CONECT H252 1 C2 CONECT H253 1 C2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 01F 12 HETNAM 01F ethyl hydrogen carbonate FORMUL 01F C3 H6 O3 RESIDUE 01G 61 CONECT CAA 4 CAC NAE HAA1 HAA2 CONECT CAC 4 CAA OAF HAC1 HAC2 CONECT OAF 2 CAC CAD CONECT CAD 4 OAF CAB HAD1 HAD2 CONECT CAB 4 CAD NAE HAB1 HAB2 CONECT NAE 3 CAA CAB C8 CONECT C8 3 NAE N7 N9 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O2A O1A O3A CONECT O2A 2 PA HO2A CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O3B CONECT O2B 2 PB HO2B CONECT O1B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O3G O1G CONECT O2G 2 PG HO2G CONECT O3G 1 PG CONECT O1G 2 PG HO1G CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO2G 1 O2G CONECT HO1G 1 O1G END HET 01G 61 HETNAM 01G 8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphat HETNAM 2 01G e) FORMUL 01G C14 H23 N6 O15 P3 RESIDUE 01H 20 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 N7 HN6 CONECT N7 3 N6 HN7 H2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H2 1 N7 END HET 01H 20 HETNAM 01H 4-hydrazinylbutan-1-amine FORMUL 01H C4 H13 N3 RESIDUE 01I 30 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC CAK CONECT CAC 3 CAB CAD OAM CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF CAG CONECT CAF 3 CAA CAE CAJ CONECT CAG 3 CAE CAH CAN CONECT CAH 3 CAG CAI OAP CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAF CAI HAJ CONECT CAK 3 CAB CAL HAK CONECT CAL 3 CAK OAM CAR CONECT OAM 2 CAC CAL CONECT CAN 3 CAG CAO HAN CONECT CAO 3 CAN OAP CAQ CONECT OAP 2 CAH CAO CONECT CAQ 3 CAO OAT OAU CONECT CAR 3 CAL OAS OAV CONECT OAS 1 CAR CONECT OAT 2 CAQ HOAT CONECT OAU 1 CAQ CONECT OAV 2 CAR HOAV CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HOAT 1 OAT CONECT HOAV 1 OAV END HET 01I 30 HETNAM 01I naphtho[2,1-b:7,6-b']difuran-2,8-dicarboxylic acid FORMUL 01I C16 H8 O6 RESIDUE 01J 50 CONECT C10 3 O10 C11 OXT CONECT O10 1 C10 CONECT C11 4 C10 C12 N13 H11 CONECT C12 4 C11 C21 C31 H12 CONECT N13 3 C11 C14 HN3 CONECT C14 4 N13 O14 N41 H14 CONECT O14 2 C14 HO4 CONECT C21 3 C12 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C31 3 C12 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT N41 3 C14 C42 C46 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 O44 H431 H432 CONECT O44 2 C43 C45 CONECT C45 4 O44 C46 H451 H452 CONECT C46 4 N41 C45 H461 H462 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN3 1 N13 CONECT H14 1 C14 CONECT HO4 1 O14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT OXT 2 C10 HXT CONECT HXT 1 OXT END HET 01J 50 HETNAM 01J N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phe HETNAM 2 01J nylalanine FORMUL 01J C20 H24 N2 O4 RESIDUE 01K 117 CONECT O1 2 P2 HO1 CONECT P2 4 O1 O3 O37 O38 CONECT O3 2 P2 P4 CONECT P4 4 O3 O5 O35 O36 CONECT O5 2 P4 C6 CONECT C6 4 O5 C7 H6 H6A CONECT C7 4 C6 C8 C9 C10 CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C7 H9 H9A H9B CONECT C10 4 C7 O11 C12 H10 CONECT O11 2 C10 HO11 CONECT C12 3 C10 N13 O34 CONECT N13 3 C12 C14 HN13 CONECT C14 4 N13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 N17 O33 CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C18 S20 H19 H19A CONECT S20 2 C19 C21 CONECT C21 4 S20 C22 H21 H21A CONECT C22 3 C21 NZ O32 CONECT NZ 3 C22 CE HNZ CONECT CE 4 NZ CD HE HEA CONECT CD 4 CE CG HD HDA CONECT CG 4 CD CB HG HGA CONECT CB 4 CG CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA C61 HN CONECT C 3 CA O N64 CONECT O 1 C CONECT O33 1 C16 CONECT O34 1 C12 CONECT O35 1 P4 CONECT O36 2 P4 HO36 CONECT O37 1 P2 CONECT O38 2 P2 C39 CONECT C40 4 C41 C39 O60 H40 CONECT C41 4 C40 O42 C47 H41 CONECT O45 2 P43 HO45 CONECT O46 2 P43 HO46 CONECT C54 3 N50 C53 N55 CONECT C63 4 C61 H63 H63A H63B CONECT C61 3 N C63 O62 CONECT O62 1 C61 CONECT N64 3 C HN64 HN6A CONECT O32 1 C22 CONECT C39 4 O38 C40 H39 H39A CONECT O60 2 C40 C49 CONECT O42 2 C41 P43 CONECT P43 4 O45 O46 O42 O44 CONECT O44 1 P43 CONECT C47 4 C41 O48 C49 H47 CONECT O48 2 C47 HO48 CONECT C49 4 O60 C47 N50 H49 CONECT N50 3 C54 C49 C51 CONECT C51 3 N50 N52 H51 CONECT N52 2 C51 C53 CONECT C53 3 C54 N52 C58 CONECT N55 2 C54 C56 CONECT C56 3 N55 N57 H56 CONECT N57 2 C56 C58 CONECT C58 3 C53 N57 N59 CONECT N59 3 C58 HN59 HN5A CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT HO11 1 O11 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HNZ 1 NZ CONECT HE 1 CE CONECT HEA 1 CE CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HO36 1 O36 CONECT H40 1 C40 CONECT H41 1 C41 CONECT HO45 1 O45 CONECT HO46 1 O46 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H63B 1 C63 CONECT HN64 1 N64 CONECT HN6A 1 N64 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H47 1 C47 CONECT HO48 1 O48 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H56 1 C56 CONECT HN59 1 N59 CONECT HN5A 1 N59 END HET 01K 117 HETSYN 01K Lysine-COENZYME A derivative HETNAM 01K [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(p HETNAM 2 01K hosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-car HETNAM 3 01K bamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thi HETNAM 4 01K a-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate FORMUL 01K C31 H53 N10 O19 P3 S1 RESIDUE 01L 24 CONECT C1 4 O2 H11A H12A H13 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22A CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 B N6 H5 CONECT B 3 C5 O1A O1B CONECT O1A 2 B HOA CONECT O1B 2 B HOB CONECT N6 3 C5 HN6 H2 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HOA 1 O1A CONECT HOB 1 O1B CONECT HN6 1 N6 CONECT H2 1 N6 END HET 01L 24 HETNAM 01L [(1R)-1-amino-4-methoxybutyl]boronic acid FORMUL 01L C5 H14 B1 N1 O3 RESIDUE 01M 25 CONECT C27 3 O28 C29 OXT CONECT O28 1 C27 CONECT C29 4 C27 C30 C34 H29 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C32 C35 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 3 N31 N37 N36 CONECT N37 2 C35 HN7 CONECT N36 3 C35 HN61 HN62 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT HN7 1 N37 CONECT HN61 1 N36 CONECT HN62 1 N36 CONECT OXT 2 C27 HXT CONECT HXT 1 OXT END HET 01M 25 HETNAM 01M (3S)-1-carbamimidoylpiperidine-3-carboxylic acid FORMUL 01M C7 H13 N3 O2 RESIDUE 01N 35 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C CB N H13 CONECT CB 4 CA CG H141 H142 CONECT CG 4 CB CD1 CD2 H15 CONECT CD1 4 CG CE1 H161 H162 CONECT CE1 4 CD1 CZ H171 H172 CONECT CZ 4 CE1 CE2 H181 H182 CONECT CE2 4 CZ CD2 H191 H192 CONECT CD2 4 CG CE2 H201 H202 CONECT N 3 CA C1 H5 CONECT C1 4 N C2 H211 H212 CONECT C2 3 C1 O21 O22 CONECT O21 2 C2 HO2 CONECT O22 1 C2 CONECT H13 1 CA CONECT H141 1 CB CONECT H142 1 CB CONECT H15 1 CG CONECT H161 1 CD1 CONECT H162 1 CD1 CONECT H171 1 CE1 CONECT H172 1 CE1 CONECT H181 1 CZ CONECT H182 1 CZ CONECT H191 1 CE2 CONECT H192 1 CE2 CONECT H201 1 CD2 CONECT H202 1 CD2 CONECT H5 1 N CONECT H211 1 C1 CONECT H212 1 C1 CONECT HO2 1 O21 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 01N 35 HETNAM 01N N-(carboxymethyl)-3-cyclohexyl-D-alanine FORMUL 01N C11 H19 N1 O4 RESIDUE 01O 23 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C H11A H12 CONECT C1 3 C N2 C4 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 H21 H22 H23 CONECT C3 3 N2 C5 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C3 C4 C6 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C6 HN3 H2 CONECT H 1 N CONECT H11A 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H2 1 N3 END HET 01O 23 HETNAM 01O 4-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide FORMUL 01O C7 H12 N4 RESIDUE 01P 56 CONECT C1 3 C23 C24 H1 CONECT N1 3 C3 C5 C15 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H2 H2A CONECT N2 3 C18 C24 HN2 CONECT O2 2 C14 C17 CONECT C3 4 N1 C2 H3 H3A CONECT N3 2 C21 C22 CONECT C4 3 N4 N5 N6 CONECT N4 2 C4 C23 CONECT C5 4 N1 C6 H5 H5A CONECT N5 2 C4 C24 CONECT C6 4 O1 C5 H6 H6A CONECT N6 3 C4 C12 HN6 CONECT C7 3 C8 C20 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C21 H10 CONECT C11 3 C12 C16 H11 CONECT C12 3 N6 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 O2 C13 C15 CONECT C15 3 N1 C14 C16 CONECT C16 3 C11 C15 H16 CONECT C17 4 O2 H17 H17A H17B CONECT C18 3 N2 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C7 C19 C21 CONECT C21 3 N3 C10 C20 CONECT C22 3 N3 C18 H22 CONECT C23 3 C1 N4 H23 CONECT C24 3 C1 N2 N5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 END HET 01P 56 HETSYN 01P None HETNAM 01P N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinoli HETNAM 2 01P n-3-yl)pyrimidine-2,4-diamine FORMUL 01P C24 H24 N6 O2 RESIDUE 01Q 23 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C H11A H12 CONECT C1 3 C N2 C3 CONECT N2 3 C1 C2 C5 CONECT C2 4 N2 H21 H22 H23 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C6 HN3 H2 CONECT H 1 N CONECT H11A 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H2 1 N3 END HET 01Q 23 HETNAM 01Q 5-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide FORMUL 01Q C7 H12 N4 RESIDUE 01R 21 CONECT N19 3 C20 H19 H2 CONECT C20 4 N19 C30 H201 H202 CONECT C30 4 C20 N27 H301 H302 CONECT N27 3 C30 C21 H27 CONECT C21 3 N27 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H27 1 N27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H2 1 N19 END HET 01R 21 HETNAM 01R N-(pyridin-4-yl)ethane-1,2-diamine FORMUL 01R C7 H11 N3 RESIDUE 01S 43 CONECT N 3 OH C1 HN CONECT OH 2 N HOH CONECT C1 3 N O1 CA CONECT O1 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 HB11 HB21 HB3 CONECT N2 3 C2 CA2 H1 CONECT CA2 4 N2 C3 HA2 HA3 CONECT C3 3 CA2 O3 N3 CONECT O3 1 C3 CONECT N3 3 C3 HN1 HN2 CONECT HN 1 N CONECT HOH 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HN1 1 N3 CONECT HN2 1 N3 END HET 01S 43 HETNAM 01S N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alany HETNAM 2 01S lglycinamide FORMUL 01S C12 H22 N4 O5 RESIDUE 01T 56 CONECT C5 3 C6 N4 C11 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 C10 C9 CONECT C8 4 C7 H8 H8A H8B CONECT C10 4 C7 H10 H10A H10B CONECT C15 3 C16 C3 C14 CONECT C17 3 O19 O18 C16 CONECT C20 3 C21 C26 C14 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 4 C23 H24 H24A H24B CONECT C26 3 C20 C25 H26 CONECT O19 2 C17 HO19 CONECT O18 1 C17 CONECT C16 4 C15 C17 H16 H16A CONECT C3 3 C15 C2 N4 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT N4 2 C5 C3 CONECT C9 4 C7 H9 H9A H9B CONECT C11 3 C5 C12 C14 CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 HN13 HN1A CONECT C14 3 C15 C20 C11 CONECT C25 3 C26 C23 H25 CONECT C23 3 C22 C24 C25 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT HO19 1 O19 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H25 1 C25 END HET 01T 56 HETSYN 01T TAK-100 HETNAM 01T [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-me HETNAM 2 01T thylphenyl)pyridin-3-yl]acetic acid FORMUL 01T C22 H30 N2 O2 RESIDUE 01U 18 CONECT N25 3 C26 H25 H2 CONECT C26 3 N25 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 S34 C29 CONECT S34 2 C30 C33 CONECT C33 3 S34 N35 N32 CONECT N35 3 C33 H351 H352 CONECT N32 2 C33 C29 CONECT C29 3 C30 N32 C28 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT H25 1 N25 CONECT H31 1 C31 CONECT H351 1 N35 CONECT H352 1 N35 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H2 1 N25 END HET 01U 18 HETNAM 01U 1,3-benzothiazole-2,6-diamine FORMUL 01U C7 H7 N3 S1 RESIDUE 01V 17 CONECT N' 3 CA' HN' H2 CONECT CA' 4 N' CB' HA11 HA12 CONECT CB' 3 CA' CG' CGB CONECT CG' 3 CB' CD' CL1 CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CDB HE' CONECT CDB 3 CE' CGB CL2 CONECT CGB 3 CB' CDB HG' CONECT CL1 1 CG' CONECT CL2 1 CDB CONECT HN' 1 N' CONECT HA11 1 CA' CONECT HA12 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG' 1 CGB CONECT H2 1 N' END HET 01V 17 HETNAM 01V 1-(2,5-dichlorophenyl)methanamine FORMUL 01V C7 H7 Cl2 N1 RESIDUE 01W 32 CONECT O52 1 N5 CONECT N5 3 O52 O5 C5 CONECT O5 1 N5 CONECT C5 3 N5 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N3 C2 CONECT N3 3 C3 O32 O3 CONECT O32 1 N3 CONECT O3 1 N3 CONECT C2 3 C7 C3 N13 CONECT N13 3 C2 C1 HN13 CONECT C1 4 N13 CB H11 H21 CONECT CB 4 C1 CA H1B H2B CONECT CA 4 CB N C HA CONECT N 4 CA H1N H2N H3N CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT HN13 1 N13 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H1B 1 CB CONECT H2B 1 CB CONECT HA 1 CA CONECT H1N 1 N CONECT H2N 1 N CONECT H3N 1 N END HET 01W 32 HETNAM 01W (2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate FORMUL 01W C10 H12 N4 O6 RESIDUE 01X 24 CONECT N' 3 CA' H' H2 CONECT CA' 4 N' CB' HA'1 HA'2 CONECT CB' 3 CA' CG' CGB CONECT CG' 3 CB' CD' OL CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CDB HE' CONECT CDB 3 CE' CGB CL CONECT CGB 3 CB' CDB HG' CONECT CL 1 CDB CONECT OL 2 CG' CF CONECT CF 4 OL CH HF1 HF2 CONECT CH 3 CF OH OXT CONECT OH 1 CH CONECT H' 1 N' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG' 1 CGB CONECT HF1 1 CF CONECT HF2 1 CF CONECT H2 1 N' CONECT OXT 2 CH HXT CONECT HXT 1 OXT END HET 01X 24 HETNAM 01X [2-(aminomethyl)-4-chlorophenoxy]acetic acid FORMUL 01X C9 H10 Cl1 N1 O3 RESIDUE 01Y 22 CONECT O32 1 C14 CONECT C14 3 O32 C5 OXT CONECT C5 4 C14 O21 H5 H5A CONECT O21 2 C5 C44 CONECT C44 4 O21 C49 C45 H44 CONECT C49 4 C44 C48 H49 H49A CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C45 H47 H47A CONECT C45 4 C44 C47 H45 H45A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 01Y 22 HETNAM 01Y (cyclopentyloxy)acetic acid FORMUL 01Y C7 H12 O3 RESIDUE 01Z 25 CONECT O32 1 C14 CONECT C14 3 O32 C5 OXT CONECT C5 4 C14 O21 H5 H5A CONECT O21 2 C5 C44 CONECT C44 4 O21 C49 C45 H44 CONECT C49 4 C44 C48 H49 H49A CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C45 H46 H46A CONECT C45 4 C44 C46 H45 H45A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 01Z 25 HETNAM 01Z (cyclohexyloxy)acetic acid FORMUL 01Z C8 H14 O3 RESIDUE 020 29 CONECT FAB 1 CAC CONECT CAC 4 FAB FAG FAA CAD CONECT FAG 1 CAC CONECT FAA 1 CAC CONECT CAD 3 CAC CAE CAH CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAJ HAF CONECT CAH 3 CAD CAI HAH CONECT CAI 3 CAH NAQ CAJ CONECT NAQ 3 CAI OAR OAP CONECT OAR 1 NAQ CONECT OAP 1 NAQ CONECT CAJ 3 CAF CAI NAK CONECT NAK 3 CAJ CAL HNAK CONECT CAL 4 NAK CAM HAL HALA CONECT CAM 3 CAL CAS OAN CONECT CAS 3 CAM CAT HAS CONECT OAN 2 CAM CAO CONECT CAO 3 OAN CAT HAO CONECT CAT 3 CAS CAO HAT CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HNAK 1 NAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAS 1 CAS CONECT HAO 1 CAO CONECT HAT 1 CAT END HET 020 29 HETNAM 020 N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline FORMUL 020 C12 H9 F3 N2 O3 RESIDUE 021 23 CONECT C14 3 O32 C15 OXT CONECT O32 1 C14 CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C21 C18 H17 CONECT C21 4 C17 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C17 C19 H18 H18A CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 021 23 HETNAM 021 N-cyclopentylglycine FORMUL 021 C7 H13 N1 O2 RESIDUE 022 53 CONECT C1 3 N2 N5 H1 CONECT N2 3 C1 C3 C11 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 2 C1 C4 CONECT C11 3 N2 C13 C17 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C24 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 H17 CONECT C24 3 C15 C26 N29 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 N29 C35 CONECT N29 3 C24 C28 C45 CONECT C35 4 C28 C37 H35 H35A CONECT C37 4 C35 C38 H37 H37A CONECT C38 3 C37 O41 O43 CONECT O41 1 C38 CONECT O43 2 C38 HO43 CONECT C45 3 N29 C47 C51 CONECT C47 3 C45 C48 C64 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C58 CONECT C50 3 C49 C51 H50 CONECT C51 3 C45 C50 H51 CONECT C58 3 C49 O59 N62 CONECT O59 1 C58 CONECT N62 3 C58 HN62 HN6A CONECT C64 4 C47 H64 H64A H64B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HO43 1 O43 CONECT H48 1 C48 CONECT H50 1 C50 CONECT H51 1 C51 CONECT HN62 1 N62 CONECT HN6A 1 N62 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H64B 1 C64 END HET 022 53 HETSYN 022 N6022 HETNAM 022 3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-y HETNAM 2 022 l)phenyl]-1H-pyrrol-2-yl}propanoic acid FORMUL 022 C24 H22 N4 O3 RESIDUE 023 61 CONECT C25 4 N18 H251 H252 H253 CONECT N18 3 C25 C14 H18 CONECT C14 3 N18 O19 C10 CONECT O19 1 C14 CONECT C10 4 C14 C15 N5 H10 CONECT C15 4 C10 C22 C21 C20 CONECT C22 4 C15 H221 H222 H223 CONECT C21 4 C15 H211 H212 H213 CONECT C20 4 C15 H201 H202 H203 CONECT N5 3 C10 C2 H5 CONECT C2 3 N5 O6 C1 CONECT O6 1 C2 CONECT C1 4 C2 C3 C4 H1 CONECT C3 4 C1 C8 N7 H3 CONECT C8 4 C3 H81C H82C H83C CONECT N7 3 C3 O12 C11 CONECT O12 2 N7 H12 CONECT C11 3 N7 O16 H11 CONECT O16 1 C11 CONECT C4 4 C1 C9 H41C H42C CONECT C9 4 C4 C13 H91C H92C CONECT C13 4 C9 C17 H131 H132 CONECT C17 3 C13 C23 C24 CONECT C23 3 C17 C26 H23 CONECT C26 3 C23 C28 H26 CONECT C28 3 C26 C27 H28 CONECT C27 3 C28 C24 H27 CONECT C24 3 C17 C27 H24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H18 1 N18 CONECT H10 1 C10 CONECT H5 1 N5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H12 1 O12 CONECT H11 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H27 1 C27 END HET 023 61 HETNAM 023 N^2^-[(2R)-2-{(1S)-1-[FORMYL(HYDROXY)AMINO]ETHYL}-5-PHE HETNAM 2 023 NYLPENTANOYL]-N,3-DIMETHYL-L-VALINAMIDE FORMUL 023 C21 H33 N3 O4 RESIDUE 024 47 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 BR19 CONECT C5 3 S1 C4 C9 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N27 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT BR19 1 C4 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O25 O26 CONECT O25 2 C22 HO25 CONECT O26 1 C22 CONECT N27 3 C11 C28 HN27 CONECT C28 4 N27 C30 C34 H28 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C28 C33 H341 H342 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO25 1 O25 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET 024 47 HETNAM 024 4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL HETNAM 2 024 ]THIOPHENE-2-CARBOXYLIC ACID FORMUL 024 C19 H20 Br1 N1 O5 S1 RESIDUE 025 19 CONECT C1 3 S11 C2 C10 CONECT S11 4 C1 O24 O25 O1 CONECT O24 1 S11 CONECT O25 1 S11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 F61 F1 F6 CONECT F61 1 C6 CONECT F1 1 C6 CONECT F6 1 C6 CONECT C10 3 C1 C5 H10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT O1 2 S11 H1 CONECT H1 1 O1 END HET 025 19 HETNAM 025 3-(trifluoromethyl)benzenesulfonic acid FORMUL 025 C7 H5 F3 O3 S1 RESIDUE 026 27 CONECT N26 3 C27 C31 H2 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 N29 H281 H282 CONECT N29 3 C28 C30 C32 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT C32 4 N29 C33 H321 H322 CONECT C33 4 C32 C8 H331 H332 CONECT C8 4 C33 N9 H8C1 H8C2 CONECT N9 3 C8 H9N1 H9N2 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9N1 1 N9 CONECT H9N2 1 N9 CONECT H2 1 N26 END HET 026 27 HETNAM 026 3-(piperazin-1-yl)propan-1-amine FORMUL 026 C7 H17 N3 RESIDUE 027 55 CONECT N1 2 N2 C3 CONECT N2 3 N1 C4 C19 CONECT C3 3 N1 C6 N8 CONECT C4 3 N2 C5 O18 CONECT C5 3 C4 C6 C13 CONECT C6 3 C3 C5 C16 CONECT C7 3 N8 C9 N11 CONECT N8 3 C3 C7 HN8 CONECT C9 3 C7 C15 H9 CONECT N10 3 N11 C15 HN10 CONECT N11 2 C7 N10 CONECT N12 3 C14 C21 C22 CONECT C13 3 C5 C14 H13 CONECT C14 3 N12 C13 C20 CONECT C15 3 C9 N10 C26 CONECT C16 3 C6 C20 H16 CONECT N17 3 C23 C24 C25 CONECT O18 1 C4 CONECT C19 4 N2 C27 C28 H19 CONECT C20 3 C14 C16 H20 CONECT C21 4 N12 C24 H21 H21A CONECT C22 4 N12 C23 H22 H22A CONECT C23 4 N17 C22 H23 H23A CONECT C24 4 N17 C21 H24 H24A CONECT C25 4 N17 H25 H25A H25B CONECT C26 4 C15 H26 H26A H26B CONECT C27 4 C19 H27 H27A H27B CONECT C28 4 C19 H28 H28A H28B CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN10 1 N10 END HET 027 55 HETNAM 027 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl HETNAM 2 027 )amino]-2-(propan-2-yl)phthalazin-1(2H)-one FORMUL 027 C20 H27 N7 O1 RESIDUE 028 34 CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT CAI 4 CAA CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM PAO PAP OAD CONECT PAO 4 CAN OAE OAF OAB CONECT OAE 1 PAO CONECT OAF 2 PAO HOAF CONECT OAB 2 PAO HOAB CONECT PAP 4 CAN OAG OAH OAC CONECT OAG 2 PAP HOAG CONECT OAH 2 PAP HOAH CONECT OAC 1 PAP CONECT OAD 2 CAN HOAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HOAF 1 OAF CONECT HOAB 1 OAB CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HOAD 1 OAD END HET 028 34 HETNAM 028 (1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID) FORMUL 028 C7 H18 O7 P2 RESIDUE 029 31 CONECT C1 4 C6 C2 H11A H12 CONECT C6 4 C1 C7 C5 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N11 N10 CONECT N11 2 C9 H11 CONECT N10 3 C9 H101 H102 CONECT C5 4 C6 C4 H51 H52A CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C12 C2 H3 CONECT C12 3 C3 O13 OXT CONECT O13 1 C12 CONECT C2 4 C1 C3 H21 H22 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H11 1 N11 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT END HET 029 31 HETNAM 029 cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid FORMUL 029 C9 H17 N3 O2 RESIDUE 02A 14 CONECT N25 3 C28 C26 H2 CONECT C28 4 N25 C29 C27 H28 CONECT C29 3 C28 O30 OXT CONECT O30 1 C29 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 N25 C27 H261 H262 CONECT H28 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H2 1 N25 CONECT OXT 2 C29 HXT CONECT HXT 1 OXT END HET 02A 14 HETNAM 02A (2S)-azetidine-2-carboxylic acid FORMUL 02A C4 H7 N1 O2 RESIDUE 02B 29 CONECT S20 4 O21 O22 C11 O1 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C11 3 S20 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 O11 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 C10 CONECT C17 4 C12 H171 H172 H173 CONECT C18 4 C13 H181 H182 H183 CONECT C10 4 C16 H101 H102 H103 CONECT O11 2 C14 C19 CONECT C19 4 O11 H191 H192 H193 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT O1 2 S20 H1 CONECT H1 1 O1 END HET 02B 29 HETNAM 02B 4-methoxy-2,3,6-trimethylbenzenesulfonic acid FORMUL 02B C10 H14 O4 S1 RESIDUE 02C 18 CONECT C1 3 C2 S5 H1 CONECT C2 3 C1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 C7 CONECT S5 2 C1 C4 CONECT C6 3 C2 N28 N29 CONECT C7 4 C4 N8 H71 H72 CONECT N8 3 C7 HN8 H2 CONECT N28 2 C6 HN28 CONECT N29 3 C6 H291 H292 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT HN28 1 N28 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H2 1 N8 END HET 02C 18 HETNAM 02C 2-(aminomethyl)-1,3-thiazole-4-carboximidamide FORMUL 02C C5 H8 N4 S1 RESIDUE 02D 19 CONECT C1 3 C2 S5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S5 C9 CONECT S5 2 C1 C4 CONECT C6 3 C1 N7 N8 CONECT N7 2 C6 HN7 CONECT N8 3 C6 HN81 HN82 CONECT C9 4 C4 N10 H91 H92 CONECT N10 3 C9 HN10 H1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN10 1 N10 CONECT H1 1 N10 END HET 02D 19 HETNAM 02D 5-(aminomethyl)thiophene-2-carboximidamide FORMUL 02D C6 H9 N3 S1 RESIDUE 02E 46 CONECT OP1 2 P HOP1 CONECT OP4 2 P H50 CONECT OP3 2 P C61 CONECT C1 4 O2 HC11 HC12 HC13 CONECT C2 3 C3 O2 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 P N6 HC5 CONECT O2 2 C1 C2 CONECT C61 3 OP3 C411 C421 CONECT OP2 2 P C51 CONECT C51 3 OP2 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C51 C55 H56 CONECT N6 3 C5 HN6 H1 CONECT C411 3 C61 C451 H441 CONECT C421 3 C61 C431 H451 CONECT C431 3 C421 C441 H461 CONECT C441 3 C431 C451 H47 CONECT C451 3 C411 C441 H48 CONECT HOP1 1 OP1 CONECT H50 1 OP4 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT HN6 1 N6 CONECT H441 1 C411 CONECT H451 1 C421 CONECT H461 1 C431 CONECT H47 1 C441 CONECT H48 1 C451 CONECT H1 1 N6 END HET 02E 46 HETNAM 02E (E,1S)-1-[dihydroxy(diphenoxy)-$l^{5}-phosphanyl]-4-met HETNAM 2 02E hoxy-but-3-en-1-amine FORMUL 02E C17 H22 N1 O5 P1 RESIDUE 02F 25 CONECT P 4 C5 OP1 OP2 OP3 CONECT C1 4 O2 H1 H1A H1B CONECT C2 4 O2 C3 H2 H2A CONECT O2 2 C1 C2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 P C4 N6 H5 CONECT N6 3 C5 HN6 H6 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H6 1 N6 END HET 02F 25 HETNAM 02F [(1S)-1-amino-4-methoxybutyl]phosphonic acid FORMUL 02F C5 H14 N1 O4 P1 RESIDUE 02G 23 CONECT C2 4 C3 C1 H01 H01A CONECT C7 4 C6 S H02 H02A CONECT C6 4 C7 C5 H03 H03A CONECT C5 3 C6 C4 H04 CONECT C4 3 C5 C3 H05 CONECT C3 4 C2 C4 O2 H06 CONECT C1 3 C2 O1 OXT CONECT O2 2 C3 H2 CONECT O1 1 C1 CONECT S 2 C7 HS30 CONECT H01 1 C2 CONECT H01A 1 C2 CONECT H02 1 C7 CONECT H02A 1 C7 CONECT H03 1 C6 CONECT H03A 1 C6 CONECT H04 1 C5 CONECT H05 1 C4 CONECT H06 1 C3 CONECT HS30 1 S CONECT H2 1 O2 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 02G 23 HETNAM 02G (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid FORMUL 02G C7 H12 O3 S1 RESIDUE 02H 54 CONECT N1 3 C2 HN1 H1 CONECT C4 4 C7 C3 H4 H4A CONECT C5 4 C15 C2 H5 H5A CONECT C7 4 C4 C8 N6 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C10 3 C9 C11 H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C5 C20 C16 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 H20 CONECT C2 4 N1 C5 C3 H2 CONECT C3 4 C4 C2 O51 H3 CONECT N6 3 C7 HN6 H6 CONECT C9 3 C8 C10 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C9 H14 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C19 C44 CONECT C19 3 C20 C18 H19 CONECT C44 3 C18 C45 C49 CONECT C45 3 C44 N46 H45 CONECT N46 2 C45 C47 CONECT C47 3 N46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT O51 2 C3 HO51 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT HO51 1 O51 CONECT H1 1 N1 CONECT H6 1 N6 END HET 02H 54 HETNAM 02H (2S,3S,5S)-2,5-diamino-6-phenyl-1-[4-(pyridin-3-yl)phen HETNAM 2 02H yl]hexan-3-ol FORMUL 02H C23 H27 N3 O1 RESIDUE 02I 34 CONECT P 4 OP3 OP2 O5' OP1 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H1N6 H2N6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 C5' CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT OP3 2 P HOP3 CONECT C2' 4 C1' C3' H12' H22' CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C8 C4' O5' H5' CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT H1N6 1 N6 CONECT H2N6 1 N6 CONECT H1' 1 C1' CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT OP1 1 P END HET 02I 34 HETNAM 02I (6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H HETNAM 2 02I -7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphat HETNAM 3 02I e FORMUL 02I C10 H12 N5 O6 P1 RESIDUE 02J 14 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 O1 CONECT C6 4 C5 H6 H6A H6B CONECT O1 2 C5 N2 CONECT N2 2 O1 C3 CONECT C3 3 C4 N2 C41 CONECT C41 3 C3 O42 OXT CONECT O42 1 C41 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT OXT 2 C41 HXT CONECT HXT 1 OXT END HET 02J 14 HETNAM 02J 5-methyl-1,2-oxazole-3-carboxylic acid FORMUL 02J C5 H5 N1 O3 RESIDUE 02K 23 CONECT O 1 C CONECT CD 4 CG CE HAP HAPA CONECT CG 4 CD CB HAQ HAQA CONECT CE 4 CD CH HAR HARA CONECT CB 4 CG CA HB1 HB2 CONECT CH 4 CE CA HAT HATA CONECT N 3 CA H H2 CONECT C 3 O CA OXT CONECT CA 4 CB CH N C CONECT HAP 1 CD CONECT HAPA 1 CD CONECT HAQ 1 CG CONECT HAQA 1 CG CONECT HAR 1 CE CONECT HARA 1 CE CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAT 1 CH CONECT HATA 1 CH CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 02K 23 HETNAM 02K 1-aminocyclohexanecarboxylic acid FORMUL 02K C7 H13 N1 O2 RESIDUE 02L 32 CONECT CA 4 C N CB HA CONECT C 3 CA O OXT CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG C36 HD21 CONECT C36 4 ND2 C37 H36 H36A CONECT C37 4 C36 C40 C38 C39 CONECT C40 4 C37 H40 H40A H40B CONECT C38 4 C37 H38 H38A H38B CONECT C39 4 C37 H39 H39A H39B CONECT O 1 C CONECT HA 1 CA CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 02L 32 HETSYN 02L N-beta-neopentyl asparagine HETNAM 02L N-(2,2-dimethylpropyl)-L-asparagine FORMUL 02L C9 H18 N2 O3 RESIDUE 02N 20 CONECT C20 4 C21 N16 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C27 C25 CONECT C26 3 C21 C25 H26 CONECT N16 3 C20 HN16 H2 CONECT C23 3 C22 C24 H23 CONECT C27 4 C24 H27 H27A H27B CONECT C25 3 C24 C26 H25 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H26 1 C26 CONECT HN16 1 N16 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H25 1 C25 CONECT H2 1 N16 END HET 02N 20 HETNAM 02N 1-(4-methylphenyl)methanamine FORMUL 02N C8 H11 N1 RESIDUE 02O 30 CONECT C 3 CA O OXT CONECT C41 4 C40 H41 H41A H41B CONECT C40 4 C41 C42 C43 C37 CONECT C42 4 C40 H42 H42A H42B CONECT C43 4 C40 H43 H43A H43B CONECT C37 3 C40 N36 N38 CONECT N36 2 C37 C1 CONECT N38 2 C37 O39 CONECT O39 2 N38 C1 CONECT C1 3 N36 O39 CB CONECT CB 4 C1 CA HB1 HB2 CONECT CA 4 C CB N HA CONECT N 3 CA H H2 CONECT O 1 C CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 02O 30 HETNAM 02O 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-L-alanine FORMUL 02O C9 H15 N3 O3 RESIDUE 02P 54 CONECT N10 3 C8 HN10 HN1A CONECT C8 4 N10 C9 C7 H8 CONECT C9 3 C8 O12 N11 CONECT O12 1 C9 CONECT C7 4 C8 C4 H7 H7A CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C26 H3 CONECT C5 3 C4 C6 H5 CONECT C26 3 C3 C1 H26 CONECT C6 3 C5 C1 H6 CONECT C1 3 C26 C6 H1 CONECT N11 3 C9 C13 C14 CONECT C13 4 N11 C17 C15 H13 CONECT C17 3 C13 O28 N18 CONECT O28 1 C17 CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C14 H16 H16A CONECT C14 4 N11 C16 H14 H14A CONECT CL2 1 C23 CONECT N18 3 C17 C19 HN18 CONECT C19 4 N18 C20 H19 H19A CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 C25 C27 CONECT C22 3 C20 C23 H22 CONECT C23 3 CL2 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 N21 C24 H25 CONECT C27 4 N21 H27 H27A H27B CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H26 1 C26 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 02P 54 HETNAM 02P D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)met HETNAM 2 02P hyl]-L-prolinamide FORMUL 02P C21 H26 Cl1 N4 O2 1+ RESIDUE 02Q 24 CONECT C28 3 C9 O29 OXT CONECT C38 4 C33 H38 H38A H38B CONECT C33 3 C38 C34 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C37 H35 CONECT C37 3 C35 C36 H37 CONECT C36 3 C37 C32 H36 CONECT C32 3 C33 C36 C31 CONECT C31 4 C32 C9 H31 H31A CONECT C9 4 C28 C31 H9 H9A CONECT O29 1 C28 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT OXT 2 C28 HXT CONECT HXT 1 OXT END HET 02Q 24 HETNAM 02Q 3-(2-methylphenyl)propanoic acid FORMUL 02Q C10 H12 O2 RESIDUE 02R 17 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 CL7 CONECT C8 4 N30 C1 H8 H8A CONECT N30 3 C8 HN30 H1 CONECT C1 3 C6 C8 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT CL7 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN30 1 N30 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 N30 END HET 02R 17 HETNAM 02R 1-(2-chlorophenyl)methanamine FORMUL 02R C7 H8 Cl1 N1 RESIDUE 02S 29 CONECT C8 3 C27 C34 C30 CONECT C27 3 C8 O28 OXT CONECT O28 1 C27 CONECT C34 3 C8 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C30 3 C8 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C33 C31 O35 CONECT O35 2 C32 C36 CONECT C36 4 O35 C37 H36 H36A CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT OXT 2 C27 HXT CONECT HXT 1 OXT END HET 02S 29 HETNAM 02S 4-(benzyloxy)benzoic acid FORMUL 02S C14 H12 O3 RESIDUE 02T 17 CONECT C4 3 C5 S3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 H7 H7A H7B CONECT S3 2 C4 C1 CONECT C1 3 C6 S3 C2 CONECT C2 4 C1 N29 H2 H2A CONECT N29 3 C2 HN29 H1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN29 1 N29 CONECT H1 1 N29 END HET 02T 17 HETNAM 02T 1-(3-methylthiophen-2-yl)methanamine FORMUL 02T C6 H9 N1 S1 RESIDUE 02U 51 CONECT C 3 O OXT CH3 CONECT O 1 C CONECT OXT 2 C HXT CONECT CH3 4 C H1 H2 C1 CONECT HXT 1 OXT CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT C1 4 CH3 C2 H3 H4 CONECT C2 4 C1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 C6 H11 H12 CONECT C6 4 C5 C7 H13 H14 CONECT C7 3 C6 C8 H15 CONECT C8 3 C7 C9 H16 CONECT C9 4 C8 C10 H17 H18 CONECT C10 4 C9 C11 H19 H20 CONECT C11 4 C10 C12 H21 H22 CONECT C12 4 C11 C13 C14 H23 CONECT C13 4 C12 H24 H25 H26 CONECT C14 4 C12 C15 H27 H28 CONECT C15 4 C14 H29 H30 H31 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C15 END HET 02U 51 HETNAM 02U 14-methylhexadec-9-enoic acid FORMUL 02U C17 H32 O2 RESIDUE 02V 25 CONECT N 3 C1 CA H2 CONECT C1 4 N H17 H17A H17B CONECT CA 4 N C19 C H18 CONECT C19 3 CA C20 C21 CONECT C20 3 C19 C22 H20 CONECT C21 3 C19 C23 H21 CONECT C22 3 C20 C24 H1 CONECT C23 3 C21 C24 O2 CONECT C24 3 C22 C23 O1 CONECT C 3 CA O OXT CONECT O 1 C CONECT O2 2 C23 HO81 CONECT H17 1 C1 CONECT H17A 1 C1 CONECT H17B 1 C1 CONECT H18 1 CA CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO81 1 O2 CONECT H2 1 N CONECT H1 1 C22 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT O1 2 C24 H3 CONECT H3 1 O1 END HET 02V 25 HETNAM 02V (2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid FORMUL 02V C9 H11 N1 O4 RESIDUE 02W 26 CONECT C1 4 C2 N4 H1 H1A CONECT C2 4 C1 N1 H2 H2A CONECT N1 3 C2 HN1 H3 CONECT C14 3 C15 C19 N3 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 N4 CONECT N3 2 C14 C20 CONECT N4 3 C1 C19 C20 CONECT C20 3 N3 N4 C21 CONECT C21 4 C20 H21 H21A H21B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN1 1 N1 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H3 1 N1 END HET 02W 26 HETNAM 02W 2-(2-methyl-1H-benzimidazol-1-yl)ethanamine FORMUL 02W C10 H13 N3 RESIDUE 02X 23 CONECT C3 3 O1 C4 OXT CONECT O1 1 C3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 C8 C9 H6 CONECT C7 3 C5 O2 O3 CONECT O2 1 C7 CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT OXT 2 C3 HXT CONECT HXT 1 OXT CONECT O3 2 C7 H1 CONECT H1 1 O3 END HET 02X 23 HETNAM 02X (2S)-2-(propan-2-yl)butanedioic acid FORMUL 02X C7 H12 O4 RESIDUE 02Y 22 CONECT N 3 CA H H2 CONECT CA 4 N C2 HA C1 CONECT C2 4 CA C3 HB1 HB2 CONECT C3 4 C2 C4 H8 H9 CONECT C4 3 C3 O2 C6 CONECT O 1 C1 CONECT O2 1 C4 CONECT C6 4 C4 N2 H42 H10 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 C2 CONECT HB2 1 C2 CONECT H8 1 C3 CONECT H9 1 C3 CONECT N2 2 C6 N3 CONECT N3 1 N2 CONECT H42 1 C6 CONECT H2 1 N CONECT H10 1 C6 CONECT C1 3 CA O OXT CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 02Y 22 HETNAM 02Y 6-diazonio-5-oxo-L-norleucine FORMUL 02Y C6 H10 N3 O3 1+ RESIDUE 02Z 26 CONECT C1 3 C12 O21 N22 CONECT N1 2 C13 C14 CONECT S1 2 C12 C14 CONECT N2 3 C13 HN2 HN2A CONECT N3 3 C14 C15 HN3 CONECT C12 3 C1 S1 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 1 C1 CONECT N22 3 C1 HN22 HN2B CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN22 1 N22 CONECT HN2B 1 N22 END HET 02Z 26 HETNAM 02Z 4-amino-2-(phenylamino)-1,3-thiazole-5-carboxamide FORMUL 02Z C10 H10 N4 O1 S1 RESIDUE 030 25 CONECT C21 3 O22 O23 OXT CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 O27 C30 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 O41 H29 CONECT C30 4 C26 C29 C31 H30 CONECT C31 4 C24 C30 H31 H31A CONECT O41 2 C29 HO41 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO41 1 O41 CONECT OXT 2 C21 HXT CONECT HXT 1 OXT END HET 030 25 HETNAM 030 (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]fura HETNAM 2 030 n-5-yl hydrogen carbonate FORMUL 030 C8 H12 O5 RESIDUE 031 81 CONECT O39 2 C40 C2 CONECT C40 4 O39 H40 H40A H40B CONECT C2 3 O39 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 N15 H13 CONECT C14 4 C13 C47 H14 H14A CONECT N15 3 C13 C45 HN15 CONECT C45 3 N15 O46 C47 CONECT O46 1 C45 CONECT C47 4 C14 C45 H47 H47A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C25 CONECT C24 4 C25 C31 H24 H24A CONECT C25 4 O23 C24 C26 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET 031 81 HETNAM 031 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S, HETNAM 2 031 2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[ HETNAM 3 031 (2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate FORMUL 031 C30 H39 N3 O8 S1 RESIDUE 032 51 CONECT C10 3 C09 C11 CL13 CONECT C15 3 N14 C16 H15 CONECT C17 3 C16 C18 O19 CONECT C20 3 C21 C18 F26 CONECT C21 3 C20 C22 N27 CONECT C22 3 C21 C23 H22 CONECT C24 3 C18 C23 F25 CONECT C01 3 C02 C04 C07 CONECT C02 3 C01 N03 H02 CONECT N03 2 C02 C06 CONECT C04 3 C01 C05 H04 CONECT N14 3 C15 C06 H18 CONECT C16 3 C15 C17 C05 CONECT C05 3 C04 C16 C06 CONECT C06 3 N03 N14 C05 CONECT C07 3 C01 C08 C12 CONECT C18 3 C17 C20 C24 CONECT C23 3 C22 C24 H23 CONECT F25 1 C24 CONECT F26 1 C20 CONECT N27 3 C21 S28 HN27 CONECT S28 4 N27 O29 O30 C31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C31 4 S28 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 H33 H33A H33B CONECT C08 3 C07 C09 H08 CONECT C09 3 C10 C08 H09 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT CL13 1 C10 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H02 1 C02 CONECT H04 1 C04 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT O19 1 C17 CONECT H18 1 N14 END HET 032 51 HETSYN 032 PLX4032 HETNAM 032 N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl HETNAM 2 032 ]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide FORMUL 032 C23 H18 Cl1 F2 N3 O3 S1 RESIDUE 033 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 O13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 C9 C41 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 O13 C14 CONECT O13 2 C4 C12 CONECT C14 3 C12 N15 O17 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C18 C22 CONECT O17 1 C14 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C16 C21 H22 CONECT C27 3 C20 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 S37 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT S37 4 C30 N38 O39 O40 CONECT N38 3 S37 C41 H38 CONECT O39 1 S37 CONECT O40 1 S37 CONECT C41 4 C7 N38 C42 H41 CONECT C42 3 C41 O45 O50 CONECT O45 1 C42 CONECT O50 2 C42 H50 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H38 1 N38 CONECT H41 1 C41 CONECT H50 1 O50 END HET 033 59 HETSYN 033 WAY033 HETNAM 033 N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL HETNAM 2 033 -4-YL}SULFONYL)-L-VALINE FORMUL 033 C26 H24 N2 O6 S1 RESIDUE 034 58 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT CL3 1 C30 CONECT C4 3 C2 O5 C8 CONECT O5 2 C4 N6 CONECT N6 2 O5 C7 CONECT CL6 1 C35 CONECT C7 3 N6 C8 C29 CONECT C8 3 C4 C7 C9 CONECT C9 4 C8 O10 H9 H9A CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C25 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C24 CONECT N21 3 C20 C22 HN21 CONECT C22 3 N21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C20 C23 C25 CONECT C25 3 C17 C24 H25 CONECT C26 3 C22 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 HO28 CONECT C29 3 C7 C30 C35 CONECT C30 3 CL3 C29 C32 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 CL6 C29 C34 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HO28 1 O28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HN21 1 N21 END HET 034 58 HETNAM 034 5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazo HETNAM 2 034 l-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid FORMUL 034 C28 H22 Cl2 N2 O4 RESIDUE 035 35 CONECT C1 3 C2 O8 O9 CONECT C2 4 C1 C3 O10 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O11 H7 H7A CONECT O8 2 C1 HO8 CONECT O9 1 C1 CONECT O10 2 C2 P12 CONECT O11 2 C7 P16 CONECT P12 4 O10 O13 O14 O15 CONECT O13 1 P12 CONECT O14 2 P12 HO14 CONECT O15 2 P12 HO15 CONECT P16 4 O11 O17 O18 O19 CONECT O17 2 P16 HO17 CONECT O18 2 P16 HO18 CONECT O19 1 P16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO8 1 O8 CONECT HO14 1 O14 CONECT HO15 1 O15 CONECT HO17 1 O17 CONECT HO18 1 O18 END HET 035 35 HETNAM 035 (2S)-2,7-bis(phosphonooxy)heptanoic acid FORMUL 035 C7 H16 O10 P2 RESIDUE 036 35 CONECT C1 3 C2 O8 O9 CONECT C2 4 C1 C3 O10 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O11 H7 H7A CONECT O8 1 C1 CONECT O9 2 C1 HO9 CONECT O10 2 C2 P12 CONECT O11 2 C7 P16 CONECT P12 4 O10 O13 O14 O15 CONECT O13 2 P12 HO13 CONECT O14 1 P12 CONECT O15 2 P12 HO15 CONECT P16 4 O11 O17 O18 O19 CONECT O17 2 P16 HO17 CONECT O18 2 P16 HO18 CONECT O19 1 P16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO9 1 O9 CONECT HO13 1 O13 CONECT HO15 1 O15 CONECT HO17 1 O17 CONECT HO18 1 O18 END HET 036 35 HETNAM 036 (2R)-2,7-bis(phosphonooxy)heptanoic acid FORMUL 036 C7 H16 O10 P2 RESIDUE 037 24 CONECT C 3 O CA OXT CONECT N 3 CA CD H CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG CBE HB2 CONECT CG 4 CB CD CD2 HG2 CONECT CBE 4 CB CBF HBE HBEA CONECT CBF 4 CBE CD2 HBF HBFA CONECT CD 4 N CG HD2 HD3 CONECT CD2 4 CG CBF H1 HD2A CONECT HA 1 CA CONECT HB2 1 CB CONECT HG2 1 CG CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 CD2 CONECT HD2A 1 CD2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N END HET 037 24 HETNAM 037 (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylic HETNAM 2 037 acid FORMUL 037 C8 H13 N1 O2 RESIDUE 038 98 CONECT O1 1 C7 CONECT O2 1 C4 CONECT N3 3 C6 C7 HN3 CONECT C4 3 O2 C5 N2 CONECT N7 2 N6 C8 CONECT C5 4 C4 C6 N8 H5 CONECT N6 2 N7 N5 CONECT C6 4 N3 C5 H6 H6A CONECT N5 2 N6 N4 CONECT C7 3 O1 N3 C8 CONECT N4 3 N5 C8 HN4 CONECT C8 3 N7 C7 N4 CONECT N8 3 C5 HN8 HN8A CONECT N2 3 C4 C3 HN2 CONECT C3 4 N2 C2 C9 H3 CONECT C2 3 C3 O3 N1 CONECT O3 1 C2 CONECT C9 4 C3 C10 C11 H9 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT N1 3 C2 C1 HN1 CONECT C1 4 N1 C19 C12 H1 CONECT C19 3 C1 O4 N9 CONECT O4 1 C19 CONECT C12 4 C1 C13 H12 H12A CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C18 4 C13 H18 H18A H18B CONECT O5 2 C20 HO5 CONECT O6 1 C29 CONECT N9 3 C19 C21 HN9 CONECT C20 4 O5 C21 C22 C29 CONECT C21 4 N9 C20 H21 H21A CONECT C22 4 C20 C52 H22 H22A CONECT C23 3 C24 C28 C52 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 3 O6 C20 N10 CONECT C52 4 C22 C23 H52 H52A CONECT C36 3 O8 O7 C34 CONECT O8 1 C36 CONECT O7 2 C36 HO7 CONECT C34 3 C36 C33 C35 CONECT C33 3 C34 C30 H33 CONECT C30 3 C33 C31 N10 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C35 H32 CONECT C35 3 C34 C32 H35 CONECT N10 3 C29 C30 HN10 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN4 1 N4 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO5 1 O5 CONECT HN9 1 N9 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT HO7 1 O7 CONECT H33 1 C33 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT HN10 1 N10 END HET 038 98 HETNAM 038 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2 HETNAM 2 038 ,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-meth HETNAM 3 038 yl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-h HETNAM 4 038 ydroxy-4-phenyl-butanoyl]amino]benzoic acid FORMUL 038 C34 H46 N10 O8 RESIDUE 039 46 CONECT CAU 4 OAT HAU1 HAU2 HAU3 CONECT OAT 2 CAU CAP CONECT CAP 3 OAT CAQ CAH CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAJ HAR CONECT CAJ 3 CAR CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAP CAI NAG CONECT NAG 3 CAH CAF CAO CONECT CAF 3 NAG OAB CAE CONECT OAB 1 CAF CONECT CAE 3 CAF CAD CAM CONECT CAD 3 CAE CL CAC CONECT CL 1 CAD CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAC CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAE CAL NAN CONECT NAN 2 CAM CAO CONECT CAO 3 NAG NAN CAS CONECT CAS 4 CAO S6 HAS1 HAS2 CONECT S6 2 CAS C6 CONECT C6 3 S6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAU3 1 CAU CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H8 1 C8 CONECT H9 1 N9 CONECT H2 1 C2 END HET 039 46 HETSYN 039 PIK-39 HETNAM 039 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHEN HETNAM 2 039 YL)QUINAZOLIN-4(3H)-ONE FORMUL 039 C21 H15 Cl1 N6 O2 S1 RESIDUE 03A 29 CONECT NAA 3 CAM CAN HNAA CONECT NAE 3 CAH HNAE H2 CONECT CAH 4 NAE CAI CAJ HAH CONECT CAI 3 CAH CAM OBR CONECT CAJ 4 CAH CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK HAL HALA HALB CONECT CAM 3 NAA CAI OBS CONECT CAN 4 NAA CAO CAP HAN CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAN CAO HAP HAPA CONECT OBS 1 CAM CONECT HNAA 1 NAA CONECT HNAE 1 NAE CONECT H2 1 NAE CONECT HAH 1 CAH CONECT OBR 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET 03A 29 HETNAM 03A (3S)-3-amino-N-cyclopropyl-2-oxohexanamide FORMUL 03A C9 H16 N2 O2 RESIDUE 03B 113 CONECT N1 3 C2 C3 C26 CONECT N2 3 C27 C28 C39 CONECT N3 3 C29 C30 C40 CONECT N4 3 C4 C36 C46 CONECT N5 3 O2 O6 C43 CONECT S1 4 N7 O3 O4 C42 CONECT N6 3 C41 C47 H46 CONECT N7 3 S1 C34 H62 CONECT S2 2 C31 C35 CONECT C1 4 C36 HAA HAAA HAAB CONECT C2 4 N1 HAB HABA HABB CONECT C3 4 N1 HAC HACA HACB CONECT C4 4 N4 HAD HADA HADB CONECT O1 1 C32 CONECT O2 1 N5 CONECT O3 1 S1 CONECT O4 1 S1 CONECT O5 2 C32 HOAI CONECT O6 1 N5 CONECT CL1 1 C33 CONECT C5 3 C6 C7 HAL CONECT C6 3 C5 C13 HAM CONECT C7 3 C5 C14 HAN CONECT C8 3 C15 C18 HAO CONECT C9 3 C16 C33 HAP CONECT C10 3 C17 C33 HAQ CONECT C11 3 C19 C34 HAR CONECT C12 3 C20 C34 HAS CONECT C13 3 C6 C35 HAT CONECT C14 3 C7 C35 HAU CONECT C15 3 C8 C38 HAV CONECT C16 3 C9 C37 HAW CONECT C17 3 C10 C37 HAX CONECT C18 3 C8 C40 HAY CONECT C19 3 C11 C39 HAZ CONECT C20 3 C12 C39 HBA CONECT C21 3 C22 C41 HBB CONECT C22 3 C21 C42 HBC CONECT C23 3 C38 C40 HBD CONECT C24 3 C42 C43 HBE CONECT C25 4 C26 C47 HBF HBFA CONECT C26 4 N1 C25 HBG HBGA CONECT C27 4 N2 C29 HBH HBHA CONECT C28 4 N2 C30 HBI HBIA CONECT C29 4 N3 C27 HBJ HBJA CONECT C30 4 N3 C28 HBK HBKA CONECT C31 4 S2 C47 HBL HBLA CONECT C32 3 O1 O5 C44 CONECT C33 3 CL1 C9 C10 CONECT C34 3 N7 C11 C12 CONECT C35 3 S2 C13 C14 CONECT C36 3 N4 C1 C44 CONECT C37 3 C16 C17 C46 CONECT C38 3 C15 C23 C45 CONECT C39 3 N2 C19 C20 CONECT C40 3 N3 C18 C23 CONECT C41 3 N6 C21 C43 CONECT C42 3 S1 C22 C24 CONECT C43 3 N5 C24 C41 CONECT C44 3 C32 C36 C45 CONECT C45 3 C38 C44 C46 CONECT C46 3 N4 C37 C45 CONECT C47 4 N6 C25 C31 HCE CONECT HAA 1 C1 CONECT HAAA 1 C1 CONECT HAAB 1 C1 CONECT HAB 1 C2 CONECT HABA 1 C2 CONECT HABB 1 C2 CONECT HAC 1 C3 CONECT HACA 1 C3 CONECT HACB 1 C3 CONECT HAD 1 C4 CONECT HADA 1 C4 CONECT HADB 1 C4 CONECT HOAI 1 O5 CONECT HAL 1 C5 CONECT HAM 1 C6 CONECT HAN 1 C7 CONECT HAQ 1 C10 CONECT HAR 1 C11 CONECT HAS 1 C12 CONECT HAT 1 C13 CONECT HAU 1 C14 CONECT HAV 1 C15 CONECT HAW 1 C16 CONECT HAY 1 C18 CONECT HAZ 1 C19 CONECT HBA 1 C20 CONECT HBB 1 C21 CONECT HBC 1 C22 CONECT HBE 1 C24 CONECT HBF 1 C25 CONECT HBFA 1 C25 CONECT HBG 1 C26 CONECT HBGA 1 C26 CONECT HBH 1 C27 CONECT HBHA 1 C27 CONECT HBI 1 C28 CONECT HBIA 1 C28 CONECT HBJ 1 C29 CONECT HBJA 1 C29 CONECT HBK 1 C30 CONECT HBKA 1 C30 CONECT HBL 1 C31 CONECT HBLA 1 C31 CONECT HCE 1 C47 CONECT H62 1 N7 CONECT H46 1 N6 CONECT HAO 1 C8 CONECT HAP 1 C9 CONECT HAX 1 C17 CONECT HBD 1 C23 END HET 03B 113 HETNAM 03B 5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylam HETNAM 2 03B ino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl) HETNAM 3 03B sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimeth HETNAM 4 03B yl-1H-pyrrole-3-carboxylic acid FORMUL 03B C47 H50 Cl1 N7 O6 S2 RESIDUE 03C 57 CONECT N1 3 C2 C3 N4 CONECT C2 3 N1 C5 C6 CONECT C3 3 N1 C7 N8 CONECT N4 2 N1 C9 CONECT C5 3 C2 C10 C11 CONECT C6 3 C2 C12 H6 CONECT C7 3 C3 C9 C13 CONECT N8 3 C3 HN8 HN8A CONECT C9 3 N4 C7 H9 CONECT C10 3 C5 C14 H10 CONECT C11 4 C5 H11 H11A H11B CONECT C12 3 C6 C14 H12 CONECT C13 3 C7 C15 O16 CONECT C14 3 C10 C12 H14 CONECT C15 3 C13 C17 C18 CONECT O16 1 C13 CONECT C17 3 C15 C19 H17 CONECT C18 3 C15 C20 H18 CONECT C19 3 C17 C21 C22 CONECT C20 3 C18 C22 H20 CONECT C21 4 C19 C23 C24 H21 CONECT C22 3 C19 C20 H22 CONECT C23 4 C21 C25 H23 H23A CONECT C24 4 C21 C26 H24 H24A CONECT C25 4 C23 N27 H25 H25A CONECT C26 4 C24 N27 H26 H26A CONECT N27 3 C25 C26 S28 CONECT S28 4 N27 O29 O30 C31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C31 4 S28 H31 H31A H31B CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET 03C 57 HETNAM 03C [5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(meth HETNAM 2 03C ylsulfonyl)piperidin-4-yl]phenyl}methanone FORMUL 03C C23 H26 N4 O3 S1 RESIDUE 03D 85 CONECT C1 4 C2 O10 C14 H1 CONECT C2 4 C1 C3 O11 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT O10 2 C1 HO10 CONECT O11 2 C2 HO11 CONECT C12 3 C13 O19 N29 CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 C1 C13 H14 H14A CONECT C15 4 C16 C17 C18 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C15 C16 H17 H17A CONECT C18 4 C13 C15 H18 H18A CONECT O19 1 C12 CONECT C20 4 C21 O30 C31 H20 CONECT C21 4 C20 C22 N29 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 C28 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C23 C27 H28 H28A CONECT N29 3 C12 C21 HN29 CONECT O30 2 C20 HO30 CONECT C31 4 C20 C32 O36 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 4 C33 H35 H35A H35B CONECT O36 2 C31 HO36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO10 1 O10 CONECT HO11 1 O11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN29 1 N29 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT HO36 1 O36 END HET 03D 85 HETNAM 03D (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-m HETNAM 2 03D ethylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6 HETNAM 3 03D -phenylhexanamide FORMUL 03D C30 H49 N1 O5 RESIDUE 03E 26 CONECT O 1 C CONECT CAO 4 CAP CAQ HAO HAOA CONECT CAP 4 CAO CAR HAP H12 CONECT CAQ 4 CAO CAS HAQ HAQA CONECT CAR 4 CAP CAT HAR H13 CONECT CAS 4 CAQ CA HAS HASA CONECT CAT 4 CAR CA HAT HATA CONECT N 3 CA HN H2 CONECT C 3 O CA OXT CONECT CA 4 CAS CAT N C CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HN 1 N CONECT OXT 2 C HXT CONECT H12 1 CAP CONECT H13 1 CAR CONECT H2 1 N CONECT HXT 1 OXT END HET 03E 26 HETNAM 03E 1-aminocycloheptanecarboxylic acid FORMUL 03E C8 H15 N1 O2 RESIDUE 03F 130 CONECT C1 4 C2 O1A H1 H1A CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAA HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C1A 4 O1A C2A O6A H1AA CONECT O1A 2 C1 C1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT O5A 2 C6A HO5A CONECT C5M 4 C4A C6A O6A H5M CONECT C6A 4 O5A C5M H6AA H6AB CONECT O6A 2 C1A C5M CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ H1AR HAR HARA CONECT HO4A 1 O4A CONECT H2 1 C2 CONECT HO3A 1 O3A CONECT HO2A 1 O2A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H1A 1 C1 CONECT H11A 1 C11 CONECT H1AA 1 C1A CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H1AR 1 CAR CONECT H2A 1 C2A CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H3A 1 C3A CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H4A 1 C4A CONECT H15 1 C15 CONECT H5 1 C5 CONECT H15A 1 C15 CONECT HO5A 1 O5A CONECT H5M 1 C5M CONECT H6 1 C6 CONECT H16 1 C16 CONECT H6A 1 C6 CONECT H16A 1 C16 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H7A 1 C7 CONECT H17A 1 C17 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H8A 1 C8 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HN2 1 N2 CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HO3 1 O3 CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR END HET 03F 130 HETSYN 03F N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine HETNAM 03F (9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydro HETNAM 2 03F xyoctadec-4-en-2-yl]octadec-9-enamide FORMUL 03F C42 H79 N1 O8 RESIDUE 03G 47 CONECT C1 3 C2 C6 CL1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT N1 3 C4 C7 H5 CONECT C7 3 N1 C8 O2 CONECT CL1 1 C1 CONECT C8 3 C7 N2 O1 CONECT N2 3 C8 C9 H6 CONECT C9 4 N2 C10 C13 H7 CONECT C10 4 C9 C11 H8 H9 CONECT C11 4 C10 N3 C14 C15 CONECT N3 3 C11 C12 H10 CONECT C12 4 N3 C13 C16 C17 CONECT C13 4 C9 C12 H11 H12 CONECT C14 4 C11 H13 H14 H15 CONECT C15 4 C11 H16 H17 H18 CONECT C16 4 C12 H19 H20 H21 CONECT C17 4 C12 H22 H23 H24 CONECT O1 1 C8 CONECT O2 1 C7 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N1 CONECT H6 1 N2 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 N3 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C17 END HET 03G 47 HETSYN 03G NBD-556 HETNAM 03G N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-y HETNAM 2 03G l)ethanediamide FORMUL 03G C17 H24 Cl1 N3 O2 RESIDUE 03H 20 CONECT CL 1 C2 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 4 CL C1 C3 H2 CONECT O2 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 H6 H6A H6B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET 03H 20 HETSYN 03H (S)-alpha-chloroisocaproate HETNAM 03H (2S)-2-chloro-4-methylpentanoic acid FORMUL 03H C6 H11 Cl1 O2 RESIDUE 03I 68 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 C25 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C11 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 S18 C22 CONECT C17 3 C16 N23 O24 CONECT S18 4 C16 C19 O20 O21 CONECT C19 4 S18 H19 H19A H19B CONECT O20 1 S18 CONECT O21 1 S18 CONECT C22 4 C16 H22 H22A H22B CONECT N23 3 C17 O28 HN23 CONECT O24 1 C17 CONECT C25 4 O7 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 N29 H27 H27A CONECT O28 2 N23 HO28 CONECT N29 3 C27 C30 C34 CONECT C30 4 N29 C31 H30 H30A CONECT C31 4 C30 O32 H31 H31A CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 H33 H33A CONECT C34 4 N29 C33 H34 H34A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO28 1 O28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 END HET 03I 68 HETNAM 03I (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{4'-[3-(mo HETNAM 2 03I rpholin-4-yl)propoxy]biphenyl-4-yl}butanamide FORMUL 03I C25 H34 N2 O6 S1 RESIDUE 03J 38 CONECT O2 1 C11 CONECT S7 2 C18 C29 CONECT C11 3 O2 C12 OXT CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C27 H13 H13A CONECT C14 3 C17 C27 H14 CONECT C15 3 C16 C28 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C14 C16 H17 CONECT C18 3 S7 C16 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C29 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C13 C14 C28 CONECT C28 3 C15 C27 H28 CONECT C29 3 S7 C20 H29 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT OXT 2 C11 HXT CONECT HXT 1 OXT END HET 03J 38 HETNAM 03J 3-[4-(4-phenylthiophen-2-yl)phenyl]propanoic acid FORMUL 03J C19 H16 O2 S1 RESIDUE 03K 34 CONECT N1L 3 CAO CAR HN1L CONECT N2A 3 CAN HN2A HN2B CONECT N3K 3 N4M CAS HN3K CONECT N4M 2 N3K CAR CONECT OAB 1 CAN CONECT OAC 1 CAO CONECT CAD 3 CAF CAP HAD CONECT CAE 3 CAG CAP HAE CONECT CAF 3 CAD CAQ HAF CONECT CAG 3 CAE CAQ HAG CONECT CAH 3 CAR CAS HAH CONECT CAI 4 CAJ CAT HAI HAIA CONECT CAJ 4 CAI CAT HAJ HAJA CONECT CAN 3 N2A OAB CAP CONECT CAO 3 N1L OAC CAQ CONECT CAP 3 CAD CAE CAN CONECT CAQ 3 CAF CAG CAO CONECT CAR 3 N1L N4M CAH CONECT CAS 3 N3K CAH CAT CONECT CAT 4 CAI CAJ CAS HAT CONECT HN1L 1 N1L CONECT HN2A 1 N2A CONECT HN2B 1 N2A CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAT 1 CAT CONECT HN3K 1 N3K END HET 03K 34 HETNAM 03K N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxam HETNAM 2 03K ide FORMUL 03K C14 H14 N4 O2 RESIDUE 03L 43 CONECT OAA 1 CAT CONECT OAB 1 CAU CONECT OAC 2 CAT HOAC CONECT CLAD 1 CAV CONECT CLAE 1 CAW CONECT CAF 3 CAG CAK HAF CONECT CLAF 1 CAP CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAW HAI CONECT CAJ 3 CAH CAY HAJ CONECT CAK 3 CAF CAZ HAK CONECT CAL 3 CAG CBA HAL CONECT CAM 3 CAO CAV HAM CONECT CAN 3 CAP CAV HAN CONECT CAO 3 CAM CAX HAO CONECT CAP 3 CLAF CAN CAX CONECT CAQ 4 NAR CBB HAQ HAQA CONECT NAR 3 CAQ CAU HNAR CONECT SAS 2 CAX CAY CONECT CAT 3 OAA OAC CAZ CONECT CAU 3 OAB NAR CBA CONECT CAV 3 CLAD CAM CAN CONECT CAW 3 CLAE CAI CBB CONECT CAX 3 CAO CAP SAS CONECT CAY 3 CAJ SAS CBB CONECT CAZ 3 CAK CAT CBA CONECT CBA 3 CAL CAU CAZ CONECT CBB 3 CAQ CAW CAY CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAR 1 NAR END HET 03L 43 HETNAM 03L 2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}car HETNAM 2 03L bamoyl)benzoic acid FORMUL 03L C21 H14 Cl3 N1 O3 S1 RESIDUE 03M 42 CONECT C4 3 C8 C1 H4 CONECT C6 3 C7 N5 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C4 C7 C9 CONECT C10 3 C7 C11 H10 CONECT N12 3 C13 C11 H14 CONECT C13 3 N12 N14 O16 CONECT C15 3 C11 N14 O17 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 F26 CONECT C24 3 C19 C23 H24 CONECT C1 3 C4 C2 H1 CONECT C2 3 C1 C3 CL CONECT C3 3 C2 C9 C27 CONECT N5 3 C6 C9 HN5 CONECT C9 3 C8 C3 N5 CONECT C11 3 C10 N12 C15 CONECT N14 3 C13 C15 C18 CONECT O16 1 C13 CONECT O17 1 C15 CONECT C18 4 N14 C19 H18 H18A CONECT C19 3 C20 C24 C18 CONECT C23 3 C22 C24 F25 CONECT F25 1 C23 CONECT F26 1 C22 CONECT C27 4 C3 H27 H27A H27B CONECT CL 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H1 1 C1 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HN5 1 N5 CONECT H14 1 N12 END HET 03M 42 HETNAM 03M (5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3 HETNAM 2 03M -(3,4-difluorobenzyl)imidazolidine-2,4-dione FORMUL 03M C20 H14 Cl1 F2 N3 O2 RESIDUE 03N 27 CONECT N24 3 C25 HN24 H2 CONECT C25 4 N24 C26 H125 H225 CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 H127 H227 CONECT C28 4 C27 N29 H128 H228 CONECT N29 3 C28 C30 C32 CONECT C30 4 N29 C31 H130 H230 CONECT C31 4 C26 C30 H131 H231 CONECT C32 3 N29 N33 N34 CONECT N33 3 C32 H133 H233 CONECT N34 2 C32 H134 CONECT HN24 1 N24 CONECT H125 1 C25 CONECT H225 1 C25 CONECT H26 1 C26 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT H130 1 C30 CONECT H230 1 C30 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H133 1 N33 CONECT H233 1 N33 CONECT H134 1 N34 CONECT H2 1 N24 END HET 03N 27 HETNAM 03N 4-(aminomethyl)piperidine-1-carboximidamide FORMUL 03N C7 H16 N4 RESIDUE 03O 42 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C11 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C15 HN1 CONECT C11 4 N5 H111 H112 H113 CONECT C12 3 C13 C17 C CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N10 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C 3 C12 O OXT CONECT O 1 C CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 03O 42 HETSYN 03O 5-methyl tetrahydropteroic acid HETNAM 03O 4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydrop HETNAM 2 03O teridin-6-yl]methyl}amino)benzoic acid FORMUL 03O C15 H18 N6 O3 RESIDUE 03P 63 CONECT N1 2 C1 C CONECT N3 3 C7 C8 HN3 CONECT C4 3 C5 N2 H4 CONECT C5 3 C4 C2 H5 CONECT C6 4 C7 N2 H6 H6A CONECT C7 4 N3 C6 H7 H7A CONECT C8 3 N3 O C9 CONECT C10 3 C15 C11 N4 CONECT C13 3 O1 C12 C14 CONECT C15 3 C10 C14 H15 CONECT C17 3 C18 C16 H17 CONECT C20 3 C21 C22 C19 CONECT C21 3 C20 C16 H21 CONECT C22 4 C20 F2 F F1 CONECT C24 4 C23 H24 H24A H24B CONECT F2 1 C22 CONECT F 1 C22 CONECT F1 1 C22 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C16 3 C17 C21 O1 CONECT O1 2 C13 C16 CONECT C12 3 C13 CL C11 CONECT CL 1 C12 CONECT C11 3 C10 C12 H11 CONECT C14 3 C13 C15 H14 CONECT N4 3 C10 C1 HN4 CONECT C1 3 N1 N4 C3 CONECT C 3 N1 N H CONECT C3 3 C1 C2 N2 CONECT C2 3 C5 C3 N CONECT N 2 C C2 CONECT N2 3 C4 C6 C3 CONECT O 1 C8 CONECT C9 4 C8 C23 H9 H9A CONECT C23 4 C24 C9 O2 C25 CONECT O2 2 C23 HO2 CONECT C25 4 C23 H25 H25A H25B CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN4 1 N4 CONECT H 1 C CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO2 1 O2 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET 03P 63 HETSYN 03P TAK-285 HETNAM 03P N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl HETNAM 2 03P }amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydrox HETNAM 3 03P y-3-methylbutanamide FORMUL 03P C26 H25 Cl1 F3 N5 O3 RESIDUE 03Q 53 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 O4 H3 H3A CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H5 H5A CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 C34 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 C34 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 H12 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 C34 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C33 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 O20 C31 CONECT O20 2 C19 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 4 C25 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT C31 3 C19 CL32 C33 CONECT CL32 1 C31 CONECT C33 3 C16 C31 H33 CONECT C34 3 N7 C10 C14 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H33 1 C33 END HET 03Q 53 HETNAM 03Q 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridi HETNAM 2 03Q n-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}et HETNAM 3 03Q hanol FORMUL 03Q C22 H19 Cl1 F3 N5 O3 RESIDUE 03R 65 CONECT C1 3 N2 C3 O4 CONECT N2 2 C1 C5 CONECT C3 3 C1 C6 F7 CONECT O4 2 C1 C8 CONECT C5 3 N2 C9 O10 CONECT C6 3 C3 C9 N11 CONECT F7 1 C3 CONECT C8 3 O4 C12 C13 CONECT C9 3 C5 C6 F14 CONECT O10 2 C5 C15 CONECT N11 3 C6 C16 H11 CONECT C12 3 C8 C17 C18 CONECT C13 3 C8 C19 H13 CONECT F14 1 C9 CONECT C15 3 O10 C20 C21 CONECT C16 4 N11 C22 C23 H16 CONECT C17 3 C12 C24 H17 CONECT C18 3 C12 O25 O26 CONECT C19 3 C13 C24 H19 CONECT C20 3 C15 C27 H20 CONECT C21 3 C15 C28 H21 CONECT C22 4 C16 C29 H221 H222 CONECT C23 4 C16 H231 H232 H233 CONECT C24 3 C17 C19 H24 CONECT O25 1 C18 CONECT O26 2 C18 H26 CONECT C27 3 C20 C30 C31 CONECT C28 3 C21 C30 H28 CONECT C29 4 C22 C32 H291 H292 CONECT C30 3 C27 C28 H30 CONECT C31 3 C27 N33 N34 CONECT C32 3 C29 C35 C36 CONECT N33 2 C31 H33 CONECT N34 3 C31 H341 H342 CONECT C35 3 C32 C37 H35 CONECT C36 3 C32 C38 H36 CONECT C37 3 C35 C39 H37 CONECT C38 3 C36 C39 H38 CONECT C39 3 C37 C38 H39 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H26 1 O26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H33 1 N33 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 END HET 03R 65 HETNAM 03R 2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[( HETNAM 2 03R 1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC HETNAM 3 03R ACID FORMUL 03R C29 H26 F2 N4 O4 RESIDUE 03S 9 CONECT S10 4 O11 O12 C13 OXT CONECT O11 1 S10 CONECT O12 1 S10 CONECT C13 4 S10 H113 H213 H313 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H313 1 C13 CONECT OXT 2 S10 HXT CONECT HXT 1 OXT END HET 03S 9 HETNAM 03S methanesulfonic acid FORMUL 03S C1 H4 O3 S1 RESIDUE 03T 20 CONECT N 3 S HN HNA CONECT S 4 N O1 C2 O2 CONECT O1 1 S CONECT S1 2 C2 C8 CONECT C2 3 S S1 C3 CONECT O2 1 S CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT HN 1 N CONECT HNA 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET 03T 20 HETNAM 03T 1-benzothiophene-2-sulfonamide FORMUL 03T C8 H7 N1 O2 S2 RESIDUE 03U 44 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 C7 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 F13 CONECT C6 3 C4 C5 H6 CONECT C7 3 C2 C8 C9 CONECT C8 3 C7 C10 C14 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C12 H11 CONECT C12 3 C10 C11 N18 CONECT F13 1 C5 CONECT C14 3 C8 O15 O16 CONECT O15 2 C14 C17 CONECT O16 1 C14 CONECT C17 4 O15 H17 H17A H17B CONECT N18 3 C12 C19 HN18 CONECT C19 3 N18 C20 O21 CONECT C20 3 C19 C22 C23 CONECT O21 1 C19 CONECT C22 3 C20 O25 C26 CONECT C23 2 C20 N24 CONECT N24 1 C23 CONECT O25 2 C22 H171 CONECT C26 4 C22 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN18 1 N18 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H171 1 O25 END HET 03U 44 HETNAM 03U methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4' HETNAM 2 03U -fluorobiphenyl-2-carboxylate FORMUL 03U C20 H17 F1 N2 O4 RESIDUE 03V 19 CONECT C1 3 C2 C7 H1 CONECT O1 2 C2 HO1 CONECT C2 3 C1 O1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C7 C8 CONECT C7 3 C1 C5 H7 CONECT C8 3 C5 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C4 C10 H11 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET 03V 19 HETSYN 03V 2-Naphtol HETNAM 03V naphthalen-2-ol FORMUL 03V C10 H8 O1 RESIDUE 03W 15 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H3 H3A CONECT O3 2 C3 HO3 CONECT O5 2 C1 HO5 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H1 1 C1 END HET 03W 15 HETNAM 03W (2R)-propane-1,1,2,3-tetrol FORMUL 03W C3 H8 O4 RESIDUE 03X 64 CONECT N1 2 C6 C7 CONECT N3 3 C20 C23 N4 CONECT C4 3 C5 C1 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 N1 C5 C3 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C13 C17 O1 CONECT C13 3 C10 C14 F1 CONECT C15 3 C14 C16 N2 CONECT C17 3 C10 C16 H17 CONECT C20 3 N3 C22 C19 CONECT C21 3 C19 O5 N4 CONECT C22 4 C20 H22 H22A H22B CONECT C24 3 N4 C25 C29 CONECT C26 3 C25 C27 H26 CONECT C28 3 C27 C29 H28 CONECT C11 4 O3 H11 H11A H11B CONECT O3 2 C11 C2 CONECT C2 3 O3 C3 C1 CONECT C3 3 C6 C2 H3 CONECT C1 3 C4 C2 O2 CONECT O2 2 C1 C12 CONECT C12 4 O2 H12 H12A H12B CONECT C9 3 C5 C8 O1 CONECT O1 2 C10 C9 CONECT C14 3 C13 C15 H14 CONECT F1 1 C13 CONECT C16 3 C15 C17 H16 CONECT N2 3 C15 C18 HN2 CONECT C18 3 N2 O4 C19 CONECT O4 1 C18 CONECT C19 3 C20 C21 C18 CONECT O5 1 C21 CONECT C23 4 N3 H23 H23A H23B CONECT N4 3 N3 C21 C24 CONECT C25 3 C24 C26 H25 CONECT C27 3 C26 C28 H27 CONECT C29 3 C24 C28 H29 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 END HET 03X 64 HETNAM 03X N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}- HETNAM 2 03X 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-c HETNAM 3 03X arboxamide FORMUL 03X C29 H25 F1 N4 O5 RESIDUE 03Y 17 CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT CA 4 CB C CM N CONECT CM 4 CA H21 H21A H21B CONECT N 3 CA H H2 CONECT O 1 C CONECT SG 2 CB HG CONECT HB2 1 CB CONECT HB3 1 CB CONECT H21 1 CM CONECT H21A 1 CM CONECT H21B 1 CM CONECT H 1 N CONECT H2 1 N CONECT HG 1 SG CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 03Y 17 HETNAM 03Y 2-methyl-L-cysteine FORMUL 03Y C4 H9 N1 O2 S1 RESIDUE 03Z 39 CONECT C1 3 C2 C5 H1 CONECT N1 2 C13 C14 CONECT O1 1 S2 CONECT S1 2 C12 C14 CONECT C2 3 C1 C3 H2 CONECT N2 3 C13 HN2 HN2A CONECT O2 1 S2 CONECT S2 4 O1 O2 N4 C18 CONECT C3 3 C2 C10 H3 CONECT N3 3 C14 C15 HN3 CONECT O3 1 C11 CONECT C4 3 C5 C10 H4 CONECT N4 3 S2 HN4 HN4A CONECT C5 3 C1 C4 H5 CONECT C10 3 C3 C4 C11 CONECT C11 3 O3 C10 C12 CONECT C12 3 S1 C11 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 S2 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET 03Z 39 HETNAM 03Z 4-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesul HETNAM 2 03Z fonamide FORMUL 03Z C16 H14 N4 O3 S2 RESIDUE 040 25 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 C15 CONECT C03 3 C02 C04 C12 CONECT C04 3 C03 O05 C06 CONECT O05 1 C04 CONECT C06 4 C04 C07 H06 H06A CONECT C07 3 C06 C08 O11 CONECT C08 3 C07 O09 O10 CONECT O09 1 C08 CONECT O10 2 C08 HO10 CONECT O11 1 C07 CONECT C12 3 C03 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C02 C14 H15 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 040 25 HETNAM 040 4-(2-methylphenyl)-2,4-dioxobutanoic acid FORMUL 040 C11 H10 O4 RESIDUE 041 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C24 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O21 CONECT O9 2 C3 C10 CONECT C10 3 O9 N11 C12 CONECT N11 2 C4 C10 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O23 CONECT C16 3 C15 C17 F22 CONECT C17 3 C12 C16 H17 CONECT O21 2 C6 H21 CONECT F22 1 C16 CONECT O23 2 C15 H23 CONECT C24 3 C2 C25 H24 CONECT C25 3 C24 H251 H252 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H21 1 O21 CONECT H23 1 O23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 END HET 041 30 HETNAM 041 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-O HETNAM 2 041 L FORMUL 041 C15 H10 F1 N1 O3 RESIDUE 042 52 CONECT C10 4 C11 O3 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C3 4 C2 O1 C4 H3 CONECT C2 4 C3 O1 C9 H2 CONECT O1 2 C3 C2 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C12 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C12 4 C5 O8 C13 H12 CONECT O8 2 C12 HO8 CONECT C13 4 C12 H131 H132 H133 CONECT N2 3 C6 C7 HN2 CONECT C7 4 N2 C8 C14 H7 CONECT C8 3 C7 O7 O6 CONECT O7 2 C8 HO7 CONECT C14 4 C7 C16 C15 H14 CONECT C16 4 C14 C17 H161 H162 CONECT C15 4 C14 H151 H152 H153 CONECT C17 4 C16 H171 H172 H173 CONECT O6 1 C8 CONECT C9 3 C2 O2 O3 CONECT O2 1 C9 CONECT O3 2 C10 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H12 1 C12 CONECT HO8 1 O8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 042 52 HETSYN 042 CA042, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L HETSYN 2 042 -THREONYL-L-ISOLEUCINE HETNAM 042 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-T HETNAM 2 042 HREONYL-L-ISOLEUCINE FORMUL 042 C16 H26 N2 O8 RESIDUE 043 22 CONECT O01 1 C02 CONECT C02 3 O01 O03 C04 CONECT O03 2 C02 HO03 CONECT C04 3 C02 O05 C06 CONECT O05 1 C04 CONECT C06 4 C04 C07 H06 H06A CONECT C07 3 C06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C15 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 BR14 C15 CONECT BR14 1 C13 CONECT C15 3 C09 C13 H15 CONECT HO03 1 O03 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 END HET 043 22 HETNAM 043 4-(3-bromophenyl)-2,4-dioxobutanoic acid FORMUL 043 C10 H7 Br1 O4 RESIDUE 044 67 CONECT CAA 3 CAH CAI OBM CONECT CAB 3 CAC CAG HAB CONECT CAC 3 CAB NAD HAC CONECT NAD 2 CAC CAE CONECT CAE 3 NAD CAF CAH CONECT CAF 3 CAE CAG CAJ CONECT CAG 3 CAB CAF OAK CONECT CAH 3 CAA CAE HAH CONECT CAI 3 CAA CAJ HAI CONECT CAJ 3 CAF CAI HAJ CONECT OAK 2 CAG CAL CONECT CAL 3 OAK CAM CAN CONECT CAM 3 CAL CAQ HAM CONECT CAN 3 CAL CAO FBG CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ NAR CONECT CAQ 3 CAM CAP HAQ CONECT NAR 3 CAP CAU HNAR CONECT CAS 3 CAT NAY OAZ CONECT CAT 3 CAS CAU CAX CONECT CAU 3 NAR CAT OAV CONECT OAV 1 CAU CONECT NAW 3 CAX NAY CBI CONECT CAX 3 CAT NAW CBH CONECT NAY 3 CAS NAW CBA CONECT OAZ 1 CAS CONECT CBA 3 NAY CBB CBC CONECT CBB 3 CBA CBE HBB CONECT CBC 3 CBA CBD HBC CONECT CBD 3 CBC CBF HBD CONECT CBE 3 CBB CBF HBE CONECT CBF 3 CBD CBE HBF CONECT FBG 1 CAN CONECT CBH 4 CAX HBH HBHA HBHB CONECT CBI 4 NAW CBJ HBI HBIA CONECT CBJ 4 CBI CBK OBL HBJ CONECT CBK 4 CBJ HBK HBKA HBKB CONECT OBL 2 CBJ HOBL CONECT OBM 2 CAA CBN CONECT CBN 4 OBM HBN HBNA HBNB CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HNAR 1 NAR CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBHB 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBKB 1 CBK CONECT HOBL 1 OBL CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBNB 1 CBN END HET 044 67 HETNAM 044 N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[( HETNAM 2 044 2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydr HETNAM 3 044 o-1H-pyrazole-4-carboxamide FORMUL 044 C30 H27 F1 N4 O5 RESIDUE 045 66 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAQ CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAA 2 CAQ CAR CONECT OAC 2 CAU CAW CONECT OAD 2 CAU CAZ CONECT OAF 2 CAS HOAF CONECT OAG 2 CAT HOAG CONECT OAH 2 CAV HOAH CONECT OAI 2 CAX HOAI CONECT OAJ 2 CBA HOAJ CONECT OAN 2 CBF HOAN CONECT OAO 2 CBG HOAO CONECT CAQ 4 O1 OAA CAS CBA CONECT CAR 4 OAA CAT CAW HAR CONECT CAS 4 OAF CAQ CAT HAS CONECT CAT 4 OAG CAR CAS HAT CONECT CAU 4 OAC OAD CAV CBF CONECT CAV 4 OAH CAU CAX HAV CONECT CAW 4 OAC CAR HAW HAWA CONECT CAX 4 OAI CAV CAZ HAX CONECT CAZ 4 OAD CAX CBG HAZ CONECT CBA 4 OAJ CAQ HBA HBAA CONECT CBF 4 OAN CAU HBF HBFA CONECT CBG 4 OAO CAZ HBG HBGA CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HOAI 1 OAI CONECT HOAJ 1 OAJ CONECT HOAN 1 OAN CONECT HOAO 1 OAO CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG END HET 045 66 HETSYN 045 6-KESTOSE HETNAM 045 beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl al HETNAM 2 045 pha-D-glucopyranoside FORMUL 045 C18 H32 O16 RESIDUE 046 71 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C12 CONECT C6 3 C5 C7 C51 CONECT C7 3 C6 C9 H1 CONECT C9 3 C7 C11 H2 CONECT C11 3 C9 C12 N14 CONECT C12 3 C5 C11 H3 CONECT N14 3 C11 C16 H4 CONECT C16 3 N14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C26 CONECT C19 4 N18 C22 H5 H31 CONECT C22 4 C19 C25 H6 H32 CONECT C25 3 C22 C26 C32 CONECT C26 3 N18 C25 C27 CONECT C27 3 C26 C29 H7 CONECT C29 3 C27 C31 H8 CONECT C31 3 C29 C32 O34 CONECT C32 3 C25 C31 H9 CONECT O34 2 C31 C35 CONECT C35 3 O34 N36 C41 CONECT N36 2 C35 C37 CONECT C37 3 N36 N39 H10 CONECT N39 2 C37 C40 CONECT C40 3 N39 C41 N43 CONECT C41 3 C35 C40 H11 CONECT N43 3 C40 C45 H12 CONECT C45 3 N43 O46 C47 CONECT O46 1 C45 CONECT C47 4 C45 H13 H14 H15 CONECT C51 4 C6 N54 H16 H17 CONECT N54 3 C51 C55 C65 CONECT C55 4 N54 C58 H19 H20 CONECT C58 4 C55 N61 H21 H22 CONECT N61 3 C58 C62 C68 CONECT C62 4 N61 C65 H24 H25 CONECT C65 4 N54 C62 H26 H27 CONECT C68 4 N61 H28 H29 H30 CONECT H1 1 C7 CONECT H2 1 C9 CONECT H3 1 C12 CONECT H4 1 N14 CONECT H5 1 C19 CONECT H6 1 C22 CONECT H7 1 C27 CONECT H8 1 C29 CONECT H9 1 C32 CONECT H10 1 C37 CONECT H11 1 C41 CONECT H12 1 N43 CONECT H13 1 C47 CONECT H14 1 C47 CONECT H15 1 C47 CONECT H16 1 C51 CONECT H17 1 C51 CONECT H19 1 C55 CONECT H20 1 C55 CONECT H21 1 C58 CONECT H22 1 C58 CONECT H24 1 C62 CONECT H25 1 C62 CONECT H26 1 C65 CONECT H27 1 C65 CONECT H28 1 C68 CONECT H29 1 C68 CONECT H30 1 C68 CONECT H31 1 C19 CONECT H32 1 C22 END HET 046 71 HETNAM 046 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylp HETNAM 2 046 iperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-di HETNAM 3 046 hydro-1H-indole-1-carboxamide FORMUL 046 C28 H30 F3 N7 O3 RESIDUE 047 53 CONECT N1 3 C2 C5 C40 CONECT C2 3 N1 C3 C38 CONECT C3 3 C2 C4 C32 CONECT C4 3 C3 C5 C7 CONECT C5 3 N1 C4 H5 CONECT C7 4 C4 N10 H71 H72 CONECT N10 3 C7 C12 HN10 CONECT C12 4 N10 C15 H121 H122 CONECT C15 4 C12 C17 C29 H15 CONECT C17 4 C15 C20 H171 H172 CONECT C20 4 C17 C23 H201 H202 CONECT C23 4 C20 C26 H231 H232 CONECT C26 4 C23 C29 H261 H262 CONECT C29 4 C15 C26 H291 H292 CONECT C32 3 C3 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 3 C34 C38 H36 CONECT C38 3 C2 C36 H38 CONECT C40 3 N1 C41 C48 CONECT C41 3 C40 C43 H41 CONECT C43 3 C41 C45 H43 CONECT C45 3 C43 C46 C50 CONECT C46 3 C45 C48 H46 CONECT C48 3 C40 C46 H48 CONECT C50 4 C45 H501 H502 H503 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 END HET 047 53 HETNAM 047 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHY HETNAM 2 047 L}METHANAMINE FORMUL 047 C23 H28 N2 RESIDUE 048 50 CONECT OAA 1 CAU CONECT OAB 1 CAV CONECT FAC 1 CAW CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CAE CAZ HAG CONECT CAH 3 CAF CAZ HAH CONECT CAI 3 CAJ CAW HAI CONECT CAJ 3 CAI CAY HAJ CONECT CAK 3 CAL CAX HAK CONECT CAL 3 CAK CBC HAL CONECT CAM 3 CAX CBA HAM CONECT CAN 3 CAY CBB HAN CONECT CAO 4 CAP CAQ HAO HAOA CONECT CAP 4 CAO CAR HAP HAPA CONECT CAQ 4 CAO CAU HAQ HAQA CONECT CAR 4 CAP CBA HAR HARA CONECT NAS 3 CAV CBB HNAS CONECT NAT 3 CAX CAY HNAT CONECT CAU 3 OAA CAQ CBC CONECT CAV 3 OAB NAS CAZ CONECT CAW 3 FAC CAI CBB CONECT CAX 3 CAK CAM NAT CONECT CAY 3 CAJ CAN NAT CONECT CAZ 3 CAG CAH CAV CONECT CBA 3 CAM CAR CBC CONECT CBB 3 CAN NAS CAW CONECT CBC 3 CAL CAU CBA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HNAT 1 NAT END HET 048 50 HETNAM 048 N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]ann HETNAM 2 048 ulen-2-yl)amino]phenyl}benzamide FORMUL 048 C24 H21 F1 N2 O2 RESIDUE 049 37 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C8 C1 CONECT C7 4 C8 C9 N22 H7 CONECT C8 4 C6 C7 H8 H8A CONECT C10 4 C9 C12 O13 C11 CONECT O21 2 C9 HO21 CONECT C9 4 C7 C10 O21 H9 CONECT C12 4 C10 O13 H12 H12A CONECT O13 2 C10 C12 CONECT C11 4 C10 H11 H11A H11B CONECT N22 3 C7 C23 HN22 CONECT C23 3 N22 C18 O49 CONECT C18 4 C23 H18 H18A H18B CONECT O49 1 C23 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO21 1 O21 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN22 1 N22 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 049 37 HETNAM 049 2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phen HETNAM 2 049 yl-D-xylitol FORMUL 049 C14 H19 N1 O3 RESIDUE 04A 59 CONECT OAA 1 CBB CONECT OAB 1 CBC CONECT CAC 3 CAE CAF HAC CONECT CAD 3 CAG CAH HAD CONECT CAE 3 CAC CAI HAE CONECT CAF 3 CAC CAJ HAF CONECT CAG 3 CAD CAK HAG CONECT CAH 3 CAD CAL HAH CONECT CAI 3 CAE CBD HAI CONECT CAJ 3 CAF CBD HAJ CONECT CAK 3 CAG CBE HAK CONECT CAL 3 CAH CBE HAL CONECT CAM 4 CAO SAY HAM HAMA CONECT CAN 4 CAP SAY HAN HANA CONECT CAO 4 CAM CBF HAO HAOA CONECT CAP 4 CAN CBG HAP HAPA CONECT CAQ 4 CBB CBD HAQ HAQA CONECT CAR 4 CBC CBE HAR HARA CONECT NAS 2 NAU CBF CONECT NAT 2 NAV CBG CONECT NAU 2 NAS CBH CONECT NAV 2 NAT CBI CONECT NAW 3 CBB CBH HNAW CONECT NAX 3 CBC CBI HNAX CONECT SAY 2 CAM CAN CONECT SAZ 2 CBF CBH CONECT SBA 2 CBG CBI CONECT CBB 3 OAA CAQ NAW CONECT CBC 3 OAB CAR NAX CONECT CBD 3 CAI CAJ CAQ CONECT CBE 3 CAK CAL CAR CONECT CBF 3 CAO NAS SAZ CONECT CBG 3 CAP NAT SBA CONECT CBH 3 NAU NAW SAZ CONECT CBI 3 NAV NAX SBA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAW 1 NAW CONECT HNAX 1 NAX END HET 04A 59 HETSYN 04A BPTES HETNAM 04A N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole- HETNAM 2 04A 5,2-diyl)]bis(2-phenylacetamide) FORMUL 04A C24 H24 N6 O2 S3 RESIDUE 04B 34 CONECT N22 3 C8 H28 H2 CONECT C8 4 N22 C9 C7 H29 CONECT C9 4 C8 H3 O20 C10 CONECT H3 1 C9 CONECT O20 2 C9 H1 CONECT C10 4 C9 C11 C12 H32 CONECT C11 4 C10 H35 H36 H37 CONECT C12 4 C10 O13 H38 H39 CONECT O13 2 C12 H40 CONECT C7 4 C8 C6 H45 H46 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H47 CONECT C4 3 C5 C3 H48 CONECT C3 3 C4 C2 H49 CONECT C2 3 C3 C1 H50 CONECT C1 3 C6 C2 H51 CONECT H28 1 N22 CONECT H29 1 C8 CONECT H35 1 C11 CONECT H36 1 C11 CONECT H37 1 C11 CONECT H38 1 C12 CONECT H39 1 C12 CONECT H40 1 O13 CONECT H45 1 C7 CONECT H46 1 C7 CONECT H47 1 C5 CONECT H48 1 C4 CONECT H49 1 C3 CONECT H50 1 C2 CONECT H51 1 C1 CONECT H2 1 N22 CONECT H1 1 O20 CONECT H32 1 C10 END HET 04B 34 HETNAM 04B 2-amino-1,2,4-trideoxy-4-methyl-1-phenyl-D-xylitol FORMUL 04B C12 H19 N1 O2 RESIDUE 04C 86 CONECT C29 3 O37 C30 N28 CONECT O37 1 C29 CONECT C30 4 C29 N31 H1 H2 CONECT N31 3 C30 C36 C32 CONECT O34 2 C35 C33 CONECT C36 4 N31 C35 H4 H5 CONECT C32 4 N31 C33 H10 H11 CONECT C35 4 O34 C36 H6 H7 CONECT C33 4 O34 C32 H8 H9 CONECT N28 3 C29 C27 H12 CONECT C27 4 N28 C26 C38 H13 CONECT C26 3 C27 O39 N25 CONECT O39 1 C26 CONECT C38 4 C27 H14 H15 H16 CONECT N25 3 C26 C24 H17 CONECT C24 4 N25 C40 C23 H18 CONECT C40 4 C24 C41 H19 H20 CONECT C41 3 C40 C48 C42 CONECT C48 3 C41 C47 H21 CONECT C47 3 C48 C44 H22 CONECT C44 3 C47 O45 C43 CONECT O45 2 C44 C46 CONECT C46 4 O45 H23 H24 H25 CONECT C43 3 C44 C42 H26 CONECT C42 3 C41 C43 H27 CONECT C23 3 C24 O49 N22 CONECT O49 1 C23 CONECT N22 3 C23 C8 H28 CONECT C8 4 N22 C9 C7 H29 CONECT C9 4 C8 O21 C10 H30 CONECT O21 2 C9 H31 CONECT C10 4 C9 C11 C12 H32 CONECT C11 4 C10 H33 H34 H35 CONECT C12 4 C10 O13 H36 H37 CONECT O13 2 C12 H38 CONECT C7 4 C8 C6 H39 H40 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H41 CONECT C4 3 C5 C3 H42 CONECT C3 3 C4 C2 H43 CONECT C2 3 C3 C1 H44 CONECT C1 3 C6 C2 H45 CONECT H1 1 C30 CONECT H2 1 C30 CONECT H4 1 C36 CONECT H5 1 C36 CONECT H10 1 C32 CONECT H11 1 C32 CONECT H6 1 C35 CONECT H7 1 C35 CONECT H8 1 C33 CONECT H9 1 C33 CONECT H12 1 N28 CONECT H13 1 C27 CONECT H14 1 C38 CONECT H15 1 C38 CONECT H16 1 C38 CONECT H17 1 N25 CONECT H18 1 C24 CONECT H19 1 C40 CONECT H20 1 C40 CONECT H21 1 C48 CONECT H27 1 C42 CONECT H22 1 C47 CONECT H26 1 C43 CONECT H23 1 C46 CONECT H24 1 C46 CONECT H25 1 C46 CONECT H30 1 C9 CONECT H28 1 N22 CONECT H29 1 C8 CONECT H33 1 C11 CONECT H34 1 C11 CONECT H35 1 C11 CONECT H36 1 C12 CONECT H37 1 C12 CONECT H38 1 O13 CONECT H39 1 C7 CONECT H40 1 C7 CONECT H41 1 C5 CONECT H42 1 C4 CONECT H43 1 C3 CONECT H44 1 C2 CONECT H45 1 C1 CONECT H31 1 O21 CONECT H32 1 C10 END HET 04C 86 HETNAM 04C 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L- HETNAM 2 04C alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol FORMUL 04C C31 H44 N4 O7 RESIDUE 04D 33 CONECT N5 3 C20 HN5 H2 CONECT O6 2 C21 HO6 CONECT O7 2 C27 HO7 CONECT C20 4 N5 C21 C26 H20 CONECT C21 4 O6 C20 C29 H21 CONECT C23 4 C24 C25 C26 H23 CONECT C24 4 C23 H24 H24A H24B CONECT C25 4 C23 H25 H25A H25B CONECT C26 4 C20 C23 H26 H26A CONECT C27 4 O7 C29 H27 H27A CONECT C28 4 C29 H28 H28A H28B CONECT C29 4 C21 C27 C28 H29 CONECT HN5 1 N5 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H2 1 N5 END HET 04D 33 HETNAM 04D (2R,3R,4S)-4-amino-2,6-dimethylheptane-1,3-diol FORMUL 04D C9 H21 N1 O2 RESIDUE 04E 8 CONECT C1 3 O1 CH3 OXT CONECT O1 1 C1 CONECT CH3 4 C1 H1 H2 I1 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT I1 1 CH3 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 04E 8 HETNAM 04E iodoacetic acid FORMUL 04E C2 H3 I1 O2 RESIDUE 04F 29 CONECT N19 3 C20 H15 H2 CONECT C20 4 N19 C21 C24 H16 CONECT C21 4 C20 O22 H17 S1 CONECT O22 2 C21 H19 CONECT C24 4 C20 C25 H20 H21 CONECT C25 4 C24 C26 C29 H22 CONECT C26 4 C25 C27 H23 H24 CONECT C27 4 C26 N28 H25 H26 CONECT N28 3 C27 C29 H27 CONECT C29 3 C25 N28 O30 CONECT O30 1 C29 CONECT H15 1 N19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H19 1 O22 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 N28 CONECT S1 4 C21 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 H31 CONECT H31 1 O3 CONECT H2 1 N19 END HET 04F 29 HETNAM 04F (1S,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl] HETNAM 2 04F propane-1-sulfonic acid FORMUL 04F C7 H14 N2 O5 S1 RESIDUE 04G 23 CONECT O4 2 C23 HO4 CONECT O5 2 C25 C28 CONECT N6 2 C26 C27 CONECT O6 1 C30 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 O4 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 O5 C24 C26 CONECT C26 3 N6 C21 C25 CONECT C27 3 N6 C28 C32 CONECT C28 3 O5 C27 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 O6 C29 C31 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT HO4 1 O4 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 END HET 04G 23 HETSYN 04G RESORUFIN HETNAM 04G 7-hydroxy-3H-phenoxazin-3-one FORMUL 04G C12 H7 N1 O3 RESIDUE 04H 27 CONECT N19 3 C23 H19 H2 CONECT C23 4 N19 C26 H231 H232 CONECT C26 4 C23 C28 C29 H26 CONECT C28 4 C26 N30 H281 H282 CONECT C29 4 C26 C31 H291 H292 CONECT N30 3 C28 C32 C33 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 N30 C31 H321 H322 CONECT C33 3 N30 N34 N35 CONECT N34 3 C33 H341 H342 CONECT N35 2 C33 H35 CONECT H19 1 N19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H35 1 N35 CONECT H2 1 N19 END HET 04H 27 HETNAM 04H (3S)-3-(aminomethyl)piperidine-1-carboximidamide FORMUL 04H C7 H16 N4 RESIDUE 04J 52 CONECT C 3 N O C11 CONECT N 3 C CA HN CONECT O 1 C CONECT N1 2 C2 C8A CONECT O1 1 CT CONECT C2 3 N1 N3 NA2 CONECT O2 2 CT HO2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A NA4 CONECT N5 2 C6 C4A CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C9 4 C6 N10 H9 H9A CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CG 4 CB CD HG HGA CONECT CT 3 O1 O2 CA CONECT N10 3 C9 C14 HN10 CONECT C11 3 C C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C4A 3 C4 N5 C8A CONECT C8A 3 N1 N8 C4A CONECT NA2 3 C2 HNA2 HNAA CONECT NA4 3 C4 HNA4 HNAB CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN 1 N CONECT HO2 1 O2 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HNA4 1 NA4 CONECT HNAB 1 NA4 CONECT HOE2 1 OE2 END HET 04J 52 HETSYN 04J N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)- HETSYN 2 04J L-glutamic acid HETNAM 04J Aminopterin FORMUL 04J C19 H20 N8 O5 RESIDUE 04K 63 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 N13 CONECT N3 2 C2 C6 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 N3 C5 N7 CONECT N7 3 C6 C8 C29 CONECT C8 3 N7 C9 O28 CONECT C9 3 C8 C10 O11 CONECT C10 3 C5 C9 H10 CONECT O11 2 C9 C12 CONECT C12 3 O11 C30 C34 CONECT N13 3 C2 C14 HN13 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O20 2 C17 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 C24 C26 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 N23 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT O28 1 C8 CONECT C29 4 N7 H29 H29A H29B CONECT C30 3 C12 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 F35 CONECT C33 3 C32 C34 H33 CONECT C34 3 C12 C33 H34 CONECT F35 1 C32 CONECT H4 1 C4 CONECT H10 1 C10 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 END HET 04K 63 HETNAM 04K 2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluoro HETNAM 2 04K phenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one FORMUL 04K C26 H28 F1 N5 O3 RESIDUE 04L 59 CONECT C1 3 N2 N3 C17 CONECT N2 3 C1 C4 HN2 CONECT N3 2 C1 C6 CONECT C4 3 N2 C6 N8 CONECT C5 3 C7 N9 O18 CONECT C6 3 N3 C4 C10 CONECT C7 3 C5 C16 C19 CONECT N8 2 C4 C22 CONECT N9 3 C5 C14 HN9 CONECT C10 3 C6 C14 H10 CONECT C11 3 C12 N13 O21 CONECT C12 3 C11 C15 H12 CONECT N13 3 C11 C20 HN13 CONECT C14 3 N9 C10 C22 CONECT C15 3 C12 C25 H15 CONECT C16 3 C7 C20 H16 CONECT C17 3 C1 C27 C28 CONECT O18 1 C5 CONECT C19 3 C7 C23 C26 CONECT C20 3 N13 C16 C24 CONECT O21 1 C11 CONECT C22 3 N8 C14 H22 CONECT C23 3 C19 C24 H23 CONECT C24 3 C20 C23 H24 CONECT C25 3 C15 C29 C30 CONECT C26 4 C19 H26 H26A H26B CONECT C27 3 C17 C31 H27 CONECT C28 3 C17 C32 H28 CONECT C29 3 C25 C33 H29 CONECT C30 3 C25 C34 H30 CONECT C31 3 C27 C35 H31 CONECT C32 3 C28 C35 H32 CONECT C33 3 C29 C36 H33 CONECT C34 3 C30 C36 H34 CONECT C35 3 C31 C32 H35 CONECT C36 3 C33 C34 H36 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HN2 1 N2 END HET 04L 59 HETNAM 04L 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{ HETNAM 2 04L [(2E)-3-phenylprop-2-enoyl]amino}benzamide FORMUL 04L C29 H23 N5 O2 RESIDUE 04N 36 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 H7 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CBP CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 CBP CONECT CAL 3 CAM CAN HAL CONECT CAM 3 CAL CAO HAM CONECT CAN 3 CAL CAP HAN CONECT CAO 3 CAM CBC HAO CONECT CAP 3 CAN CBC HAP CONECT CBC 3 CAO CAP CBP CONECT CBP 4 O4 O6 CBC HBP CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HBP 1 CBP CONECT H7 1 O1 END HET 04N 36 HETNAM 04N 2-amino-2-deoxy-4,6-O-(phenylmethylidene)-alpha-D-gluco HETNAM 2 04N pyranose FORMUL 04N C13 H17 N1 O5 RESIDUE 04O 42 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 H2 CONECT C16 3 C26 C45 C66 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 HN21 HN2A CONECT C26 3 C16 C36 H26 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C35 4 C45 CBJ H35 H35A CONECT C36 3 C26 C46 H36 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 CBJ CONECT C45 4 C16 C35 H45 H45A CONECT C46 3 C36 C56 H46 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C56 3 C46 C66 H56 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 CBJ CONECT C66 3 C16 C56 H66 CONECT CBJ 4 C35 O41 O61 HBJ CONECT H11 1 C11 CONECT H21 1 C21 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H26 1 C26 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H41 1 C41 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H51 1 C51 CONECT H56 1 C56 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H66 1 C66 CONECT HBJ 1 CBJ CONECT H2 1 O11 END HET 04O 42 HETNAM 04O 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha- HETNAM 2 04O D-glucopyranose FORMUL 04O C15 H21 N1 O5 RESIDUE 04P 26 CONECT C20 4 C27 H201 H202 OXT CONECT C27 4 C20 C32 C33 H27 CONECT C32 4 C27 N37 H321 H322 CONECT C33 4 C27 C38 H331 H332 CONECT N37 3 C32 C40 C41 CONECT C38 4 C33 C40 H381 H382 CONECT C40 4 N37 C38 H401 H402 CONECT C41 3 N37 N42 N43 CONECT N42 2 C41 H42 CONECT N43 3 C41 H431 H432 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H42 1 N42 CONECT H431 1 N43 CONECT H432 1 N43 CONECT OXT 2 C20 HXT CONECT HXT 1 OXT END HET 04P 26 HETNAM 04P (3R)-3-(hydroxymethyl)piperidine-1-carboximidamide FORMUL 04P C7 H15 N3 O1 RESIDUE 04Q 23 CONECT N5 3 C9 C10 H2 CONECT C9 4 N5 C16 H91C H92C CONECT C10 4 N5 C17 H101 H102 CONECT C16 3 C9 C21 C22 CONECT C17 3 C10 O23 O24 CONECT C21 3 C16 C28 H21 CONECT C22 3 C16 C29 H22 CONECT O23 2 C17 H23 CONECT O24 1 C17 CONECT C28 3 C21 C34 H28 CONECT C29 3 C22 C34 H29 CONECT C34 3 C28 C29 H34 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 O23 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H34 1 C34 CONECT H2 1 N5 END HET 04Q 23 HETNAM 04Q N-benzylglycine FORMUL 04Q C9 H11 N1 O2 RESIDUE 04R 28 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 N6 C9 CONECT N6 2 C5 N CONECT N 3 N6 C8 CA CONECT C8 3 N C9 C13 CONECT C9 3 C5 C8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT CA 4 N C H14 H14A CONECT C 3 CA O OXT CONECT O 1 C CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 CA CONECT H14A 1 CA CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 04R 28 HETNAM 04R [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl HETNAM 2 04R ]acetic acid FORMUL 04R C10 H11 F3 N2 O2 RESIDUE 04S 16 CONECT N29 3 C30 HN29 H2 CONECT C30 4 N29 C31 C34 H30 CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 HN32 CONECT C33 4 N32 C34 H33 H33A CONECT C34 4 C30 C33 H34 H34A CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H2 1 N29 END HET 04S 16 HETNAM 04S (3R)-pyrrolidin-3-amine FORMUL 04S C4 H10 N2 RESIDUE 04T 39 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N14 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S7 CONECT S7 4 C6 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 4 S7 H10 H10A H10B CONECT N11 3 C4 O12 O13 CONECT O12 1 N11 CONECT O13 1 N11 CONECT N14 3 C3 C15 HN14 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C18 C22 HN21 CONECT C22 3 N21 C23 O24 CONECT C23 4 C22 H23 H23A H23B CONECT O24 1 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET 04T 39 HETNAM 04T N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)ac HETNAM 2 04T etamide FORMUL 04T C15 H15 N3 O5 S1 RESIDUE 04U 20 CONECT O9 1 C8 CONECT C8 3 O9 C10 OXT CONECT C10 4 C8 C25 N11 H10 CONECT C25 4 C10 C24 H251 H252 CONECT C24 4 C25 N26 C23 H24 CONECT N26 2 C24 N27 CONECT N27 2 N26 N28 CONECT N28 2 N27 H28 CONECT C23 4 C24 N11 H231 H232 CONECT N11 3 C10 C23 H2 CONECT H10 1 C10 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H28 1 N28 CONECT OXT 2 C8 HXT CONECT HXT 1 OXT CONECT H2 1 N11 END HET 04U 20 HETNAM 04U azanylidene-[(3S,5S)-5-carboxypyrrolidin-3-yl]imino-aza HETNAM 2 04U nium FORMUL 04U C5 H9 N4 O2 1+ RESIDUE 04V 18 CONECT N7 3 C6 C3 H2 CONECT C6 4 N7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 N7 C4 C1 H3 CONECT C1 3 C3 N2 OXT CONECT N2 2 C1 H21N CONECT OXT 2 C1 HXT CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21N 1 N2 CONECT HXT 1 OXT CONECT H2 1 N7 END HET 04V 18 HETNAM 04V (2S)-pyrrolidine-2-carboximidic acid FORMUL 04V C5 H10 N2 O1 RESIDUE 04X 34 CONECT C2 4 C1 O1 H4 H5 CONECT C 3 CA O OXT CONECT N1 3 C1 C4 C0 CONECT C1 4 C2 N1 H15 H16 CONECT O1 2 C2 C3 CONECT CA 4 C N CB H18 CONECT N 3 CA CE H2 CONECT O 1 C CONECT C4 4 N1 C3 H32 H33 CONECT CB 4 CA CG H39 H40 CONECT CG 3 CB CD H41 CONECT CD 3 CG CE C0 CONECT CE 4 N CD H44 H45 CONECT C0 4 N1 CD H55 H56 CONECT C3 4 O1 C4 H63 H64 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H18 1 CA CONECT H32 1 C4 CONECT H33 1 C4 CONECT H39 1 CB CONECT H40 1 CB CONECT H41 1 CG CONECT H44 1 CE CONECT H45 1 CE CONECT H55 1 C0 CONECT H56 1 C0 CONECT H63 1 C3 CONECT H64 1 C3 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 04X 34 HETNAM 04X (2S)-5-(morpholin-4-ylmethyl)-1,2,3,6-tetrahydropyridin HETNAM 2 04X e-2-carboxylic acid FORMUL 04X C11 H18 N2 O3 RESIDUE 04Z 43 CONECT C1 3 C2 C5 H1 CONECT N1 2 C13 C14 CONECT O1 1 S2 CONECT S1 2 C12 C14 CONECT C2 3 C1 C3 O6 CONECT N2 3 C13 HN2 HN2A CONECT O2 1 S2 CONECT S2 4 O1 O2 N4 C18 CONECT C3 3 C2 C10 H3 CONECT N3 3 C14 C15 HN3 CONECT O3 1 C11 CONECT C4 3 C5 C10 H4 CONECT N4 3 S2 HN4 HN4A CONECT C5 3 C1 C4 H5 CONECT O6 2 C2 C7 CONECT C7 4 O6 H7 H7A H7B CONECT C10 3 C3 C4 C11 CONECT C11 3 O3 C10 C12 CONECT C12 3 S1 C11 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 S2 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET 04Z 43 HETNAM 04Z 4-{[4-amino-5-(3-methoxybenzoyl)-1,3-thiazol-2-yl]amino HETNAM 2 04Z }benzenesulfonamide FORMUL 04Z C17 H16 N4 O4 S2 RESIDUE 051 60 CONECT N30 1 C30 CONECT C30 2 N30 C27 CONECT C27 3 C30 C26 C28 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 F25 C24 CONECT F25 1 C25 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C24 H29 CONECT C24 3 C25 C29 C23 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C20 CONECT C20 3 O22 C21 C19 CONECT C21 3 C20 C15 H21 CONECT C15 3 C21 C14 C16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C16 H18 CONECT C16 3 C15 C18 C17 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 S11 CONECT S11 4 C12 O32 O33 N CONECT O32 1 S11 CONECT O33 1 S11 CONECT N 3 S11 C1 H CONECT C1 4 N C3 C2 H1 CONECT C3 4 C1 C6 H31C H32C CONECT C6 4 C3 C4 H61C H62C CONECT C4 4 C6 C8 C5 H4 CONECT C8 3 C4 O4 O3 CONECT O4 2 C8 HA CONECT O3 1 C8 CONECT C5 4 C4 C2 H51C H52C CONECT C2 4 C1 C5 C7 H2 CONECT C7 3 C2 O1 O2 CONECT O1 2 C7 HB CONECT O2 1 C7 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H 1 N CONECT H1 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT HA 1 O4 CONECT HB 1 O1 END HET 051 60 HETNAM 051 (1R,3R,4S)-4-[({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHAL HETNAM 2 051 EN-2-YL}SULFONYL)AMINO]CYCLOHEXANE-1,3-DICARBOXYLIC ACI HETNAM 3 051 D FORMUL 051 C26 H23 F1 N2 O7 S1 RESIDUE 053 46 CONECT C1 3 C2 C6 C21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 C1 N5 O30 CONECT C7 3 C8 C12 C24 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 N31 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C14 C16 C25 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C18 H15 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C15 C17 N19 CONECT N19 3 C18 C20 C24 CONECT C20 3 N19 C21 C22 CONECT C21 3 C1 C17 C20 CONECT C22 3 C20 O23 O26 CONECT O23 1 C22 CONECT C24 4 C7 N19 H24 H24A CONECT C25 4 C13 F27 F28 F29 CONECT O26 2 C22 HO26 CONECT F27 1 C25 CONECT F28 1 C25 CONECT F29 1 C25 CONECT O30 1 C6 CONECT N31 3 C9 HN31 HN3A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO26 1 O26 CONECT HN31 1 N31 CONECT HN3A 1 N31 END HET 053 46 HETNAM 053 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyr HETNAM 2 053 idin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic a HETNAM 3 053 cid FORMUL 053 C21 H15 F3 N4 O3 RESIDUE 054 49 CONECT C1 3 C2 C4 C15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C3 C5 N7 CONECT N7 3 C6 C8 C13 CONECT C8 3 N7 C9 C10 CONECT C9 3 C5 C8 N21 CONECT C10 3 C8 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT C13 4 N7 C14 H13 H13A CONECT C14 3 C13 C16 C20 CONECT C15 4 C1 F32 F33 F34 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 N35 CONECT C20 3 C14 C19 H20 CONECT N21 3 C9 C22 C24 CONECT C22 3 N21 N23 O26 CONECT N23 3 C22 C29 HN23 CONECT C24 3 N21 O25 C28 CONECT O25 1 C24 CONECT O26 1 C22 CONECT C27 3 C28 S31 H27 CONECT C28 3 C24 C27 C29 CONECT C29 3 N23 C28 C30 CONECT C30 3 C29 S31 H30 CONECT S31 2 C27 C30 CONECT F32 1 C15 CONECT F33 1 C15 CONECT F34 1 C15 CONECT N35 3 C19 HN35 HN3A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H27 1 C27 CONECT H30 1 C30 CONECT HN35 1 N35 CONECT HN3A 1 N35 END HET 054 49 HETNAM 054 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydr HETNAM 2 054 othieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1 HETNAM 3 054 H-indole-2-carboxylic acid FORMUL 054 C22 H14 F3 N5 O4 S1 RESIDUE 055 57 CONECT CL1 1 C30 CONECT C30 3 CL1 C29 C25 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C31 C25 CONECT C31 4 C26 H31 H31A H31B CONECT C25 3 C30 C26 N24 CONECT N24 3 C25 C23 HN24 CONECT C23 3 N24 O33 N22 CONECT O33 1 C23 CONECT N22 3 C23 C5 HN22 CONECT C5 3 N22 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C7 C2 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C2 3 C1 C10 C3 CONECT C10 3 C9 C2 H10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 C11 CONECT C11 3 C4 O14 N12 CONECT O14 1 C11 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C16 C46 H13 CONECT C16 3 C13 O21 O20 CONECT O21 2 C16 HO21 CONECT O20 1 C16 CONECT C46 3 C13 C47 C51 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C46 C50 H51 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HN24 1 N24 CONECT HN22 1 N22 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 C3 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT HO21 1 O21 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 END HET 055 57 HETNAM 055 (2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}na HETNAM 2 055 phthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid FORMUL 055 C27 H22 Cl1 N3 O4 RESIDUE 056 32 CONECT O17 2 C16 H17 CONECT C16 3 O17 O18 C12 CONECT O18 1 C16 CONECT C12 3 C16 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C15 C9 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT S8 2 C9 C7 CONECT C6 3 C1 C5 H6 CONECT C9 4 C10 S8 H91C H92C CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C7 C3 CONECT C7 4 S8 C2 H71C H72C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 CL2 CONECT CL2 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H17 1 O17 END HET 056 32 HETNAM 056 3-[(2,4-DICHLOROPHENYL)METHYLSULFANYLMETHYL]BENZOIC ACI HETNAM 2 056 D FORMUL 056 C15 H12 Cl2 O2 S1 RESIDUE 057 49 CONECT O21 1 C20 CONECT C20 3 O21 N22 C15 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C26 C27 C24 CONECT C26 4 C23 H26 H26A H26B CONECT C27 4 C23 H27 H27A H27B CONECT C24 4 C23 O25 H24 H24A CONECT O25 2 C24 HO25 CONECT C15 3 C20 C16 C17 CONECT C16 3 C15 C18 H16 CONECT C18 3 C16 C13 H18 CONECT C13 3 C18 N11 C14 CONECT N11 3 C13 C19 C12 CONECT C19 4 N11 H19 H19A H19B CONECT C12 3 N11 C10 H12 CONECT C17 3 C15 C14 H17 CONECT C14 3 C13 C17 C10 CONECT C10 3 C12 C14 C9 CONECT C9 3 C10 N5 C8 CONECT N5 3 C9 C6 HN5 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C3 C6 CONECT C3 3 C7 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C6 3 N5 C7 N4 CONECT N4 2 C6 C1 CONECT C1 3 C2 N4 H1 CONECT HN22 1 N22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO25 1 O25 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H12 1 C12 CONECT H17 1 C17 CONECT HN5 1 N5 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 057 49 HETNAM 057 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[ HETNAM 2 057 2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide FORMUL 057 C21 H22 N4 O2 RESIDUE 058 42 CONECT C1 3 CL1 C2 C4 CONECT F1 1 C16 CONECT N1 3 C5 C8 C9 CONECT O1 2 C10 HO1 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT O2 1 C10 CONECT C3 3 C2 C8 H3 CONECT C4 3 C1 C7 H4 CONECT C5 3 N1 C6 C10 CONECT C6 3 C5 C7 C11 CONECT C7 3 C4 C6 C8 CONECT C8 3 N1 C3 C7 CONECT C9 4 N1 C17 H9 H9A CONECT C10 3 O1 O2 C5 CONECT C11 3 C6 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 F1 C11 C15 CONECT C17 3 C9 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 058 42 HETNAM 058 1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carbox HETNAM 2 058 ylic acid FORMUL 058 C22 H15 Cl1 F1 N1 O2 RESIDUE 059 63 CONECT C36 3 C37 C35 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C35 H40 CONECT C35 3 C36 C40 C34 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 S32 H331 H332 CONECT S32 4 C33 O32 O33 N31 CONECT O32 1 S32 CONECT O33 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 2 P24 HO25 CONECT O26 1 P24 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HO25 1 O25 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 059 63 HETNAM 059 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-ME HETNAM 2 059 THYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORY HETNAM 3 059 L}PROPANOIC ACID FORMUL 059 C22 H31 N2 O6 P1 S1 RESIDUE 05B 51 CONECT C1 4 C2 C6 C7 C11 CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O10 C12 CONECT N5 3 C8 C9 HN5 CONECT C6 4 C1 C9 H6 H6A CONECT C7 4 C1 C8 H7 H7A CONECT C8 4 N5 C7 H8 H8A CONECT C9 4 N5 C6 H9 H9A CONECT O10 1 C4 CONECT C11 3 C1 C12 N15 CONECT C12 3 C4 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 C16 CONECT N15 3 C11 C14 HN15 CONECT C16 3 C14 C17 N21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 C22 CONECT N21 2 C16 C20 CONECT C22 3 C20 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C27 H24 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 O30 CONECT C27 3 C24 C26 O28 CONECT O28 2 C27 C29 CONECT C29 4 O28 O30 H29 H29A CONECT O30 2 C26 C29 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H13 1 C13 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 END HET 05B 51 HETNAM 05B 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihyd HETNAM 2 05B rospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)- HETNAM 3 05B one FORMUL 05B C22 H21 N5 O3 RESIDUE 05L 45 CONECT SE 2 C1 C1' CONECT C1 4 SE C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C1' 4 SE C2' H1' H1'A CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' C4' H3' H3'A CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' H5' H5'A CONECT C6' 4 C5' C7' H6' H6'A CONECT C7' 4 C6' H7' H7'A H7'B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' END HET 05L 45 HETNAM 05L heptyl 1-seleno-beta-D-glucopyranoside FORMUL 05L C13 H26 O5 Se1 RESIDUE 05N 21 CONECT N3 3 C19 C52 H2 CONECT C19 4 N3 C20 C22 H15 CONECT C20 4 C19 C21 C53 H16 CONECT C21 4 C20 O9 C52 H17 CONECT C22 3 C19 O2 O3 CONECT O9 2 C21 H40 CONECT C52 4 N3 C21 H41 H42 CONECT C53 4 C20 H43 H44 H45 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H40 1 O9 CONECT H41 1 C52 CONECT H42 1 C52 CONECT H43 1 C53 CONECT H44 1 C53 CONECT H45 1 C53 CONECT H2 1 N3 CONECT O2 2 C22 H11 CONECT O3 1 C22 CONECT H11 1 O2 END HET 05N 21 HETNAM 05N (3R,4R)-4-hydroxy-3-methyl-L-proline FORMUL 05N C6 H11 N1 O3 RESIDUE 05R 18 CONECT CBE 3 OBF CBG OXT CONECT OBF 1 CBE CONECT CBG 4 CBE CBH HBG HBGA CONECT CBH 3 CBG CBI CBO CONECT CBI 3 CBH CBJ HBI CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CLL CBM CONECT CLL 1 CBK CONECT CBM 3 CBK CLN CBO CONECT CLN 1 CBM CONECT CBO 3 CBH CBM HBO CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBO 1 CBO CONECT OXT 2 CBE HXT CONECT HXT 1 OXT END HET 05R 18 HETNAM 05R 2-(3,4-dichlorophenyl)ethanoic acid FORMUL 05R C8 H6 Cl2 O2 RESIDUE 05S 62 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C22 CONECT N1 3 C3 C4 C12 CONECT C4 3 N1 C5 C9 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 O1 C7 CONECT O1 1 C6 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C4 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C11 4 C8 H11 H12 H13 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C24 CONECT C16 3 C15 C17 N2 CONECT C17 3 C12 C16 H16 CONECT N2 3 C16 C18 H17 CONECT C18 4 N2 C19 C23 H18 CONECT C19 4 C18 N3 H19 H20 CONECT N3 3 C19 C20 H21 CONECT C20 4 N3 C21 H23 H24 CONECT C21 4 C20 C22 H25 H26 CONECT C22 4 C3 C21 H27 H28 CONECT C23 4 C18 H29 H30 H31 CONECT C24 3 C15 O2 N4 CONECT O2 1 C24 CONECT N4 3 C24 H32 H33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 N2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 N3 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 N4 CONECT H33 1 N4 END HET 05S 62 HETNAM 05S (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16 HETNAM 2 05S ,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetrad HETNAM 3 05S ecino[9,8-a]indole-9-carboxamide FORMUL 05S C24 H32 N4 O2 RESIDUE 05T 30 CONECT CAA 4 CAB CAJ HAA HAAA CONECT CAB 4 CAA NAC CAG HAB CONECT NAC 3 CAB CAD HNAC CONECT CAD 3 NAC NAE NAF CONECT NAE 3 CAD HNAE HNAA CONECT NAF 2 CAD HNAF CONECT CAG 4 CAB CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ CAK HAI CONECT CAJ 4 CAA CAI HAJ HAJA CONECT CAK 4 CAI NAL HAK HAKA CONECT NAL 3 CAK HNAL H2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HNAC 1 NAC CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HNAF 1 NAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAL 1 NAL CONECT H2 1 NAL END HET 05T 30 HETNAM 05T 1-[4-(aminomethyl)cyclohexyl]guanidine FORMUL 05T C8 H18 N4 RESIDUE 05U 32 CONECT N3 3 C11 H33 H2 CONECT C11 4 N3 C12 C16 H34 CONECT C12 4 C11 C13 H35 H36 CONECT C13 4 C12 C15 C14 H37 CONECT C15 4 C13 H38 H39 H40 CONECT C14 4 C13 H41 H42 H43 CONECT C16 4 C11 O6 C17 H44 CONECT O6 2 C16 H45 CONECT C17 4 C16 C23 C18 H46 CONECT C23 4 C17 H47 H48 H49 CONECT C18 4 C17 H50 H51 H52 CONECT H33 1 N3 CONECT H34 1 C11 CONECT H35 1 C12 CONECT H36 1 C12 CONECT H37 1 C13 CONECT H38 1 C15 CONECT H39 1 C15 CONECT H40 1 C15 CONECT H41 1 C14 CONECT H42 1 C14 CONECT H43 1 C14 CONECT H44 1 C16 CONECT H45 1 O6 CONECT H46 1 C17 CONECT H47 1 C23 CONECT H48 1 C23 CONECT H49 1 C23 CONECT H50 1 C18 CONECT H51 1 C18 CONECT H52 1 C18 CONECT H2 1 N3 END HET 05U 32 HETNAM 05U (3S,4S)-4-azanyl-2,6-dimethyl-heptan-3-ol FORMUL 05U C9 H21 N1 O1 RESIDUE 05W 33 CONECT N4 3 C16 H12 H2 CONECT C16 4 N4 C25 C17 H13 CONECT C25 4 C16 C26 H14 H15 CONECT C26 4 C25 C28 C27 H16 CONECT C28 4 C26 H17 H18 H19 CONECT C27 4 C26 H20 H21 H22 CONECT C17 4 C16 C22 O4 H23 CONECT C22 4 C17 C23 C24 H24 CONECT C23 4 C22 H25 H26 H27 CONECT C24 4 C22 O7 H28 H29 CONECT O7 2 C24 H30 CONECT O4 2 C17 H31 CONECT H12 1 N4 CONECT H13 1 C16 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C28 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C17 CONECT H24 1 C22 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 O7 CONECT H31 1 O4 CONECT H2 1 N4 END HET 05W 33 HETNAM 05W (2R,3S,4S)-4-azanyl-2,6-dimethyl-heptane-1,3-diol FORMUL 05W C9 H21 N1 O2 RESIDUE 060 17 CONECT C 4 S H HA HB CONECT N 3 C2 HN H3 CONECT S 2 C C1 CONECT C1 4 S C2 H1 H1A CONECT C2 4 N C1 C13 H2 CONECT O4 2 C13 HO4 CONECT O5 1 C13 CONECT C13 3 C2 O4 O5 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H3 1 N END HET 060 17 HETNAM 060 S-methyl-D-cysteine FORMUL 060 C4 H9 N1 O2 S1 RESIDUE 061 58 CONECT N1 2 N2 C5 CONECT N2 2 N1 N3 CONECT N3 2 N2 N4 CONECT N4 3 N3 C5 HN4 CONECT C5 3 N1 N4 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C7 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 C15 N19 H181 H182 CONECT N19 3 C18 C20 C33 CONECT C20 3 N19 C21 N25 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT N25 2 C20 C26 CONECT C26 3 N25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 O30 C31 CONECT O30 2 C29 HOU CONECT C31 3 C29 C32 H31 CONECT C32 3 C26 C31 C33 CONECT C33 3 N19 C32 O34 CONECT O34 1 C33 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HOU 1 O30 CONECT H31 1 C31 END HET 061 58 HETSYN 061 L-159,061 HETNAM 061 2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-Y HETNAM 2 061 LMETHYL]-3H-QUINAZOLIN-4-ONE FORMUL 061 C26 H24 N6 O2 RESIDUE 062 60 CONECT N1 3 C2 C6 O60 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C10 3 C3 C11 C13 CONECT C11 3 C10 C12 C16 CONECT C12 4 C4 C11 O21 C22 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O21 2 C12 H21 CONECT C22 3 C12 N23 O63 CONECT N23 3 C22 C24 C27 CONECT C24 4 N23 C25 C34 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 N23 C26 H271 H272 CONECT C34 3 C24 N36 O64 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 3 C37 C41 C45 CONECT C41 3 C38 C42 H41 CONECT C42 3 C41 C43 CL1 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C38 C44 C53 CONECT CL1 1 C42 CONECT C53 4 C45 N54 H531 H532 CONECT N54 3 C53 H541 H542 CONECT O60 1 N1 CONECT O63 1 C22 CONECT O64 1 C34 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 O21 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 N54 CONECT H542 1 N54 END HET 062 60 HETNAM 062 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMET HETNAM 2 062 HYL-5-CHLOROBENZYLAMIDE, N-OXIDE FORMUL 062 C26 H25 Cl1 N4 O4 RESIDUE 064 58 CONECT C1 3 N4 C2 C3 CONECT N4 2 C1 O9 CONECT C5 3 C10 C2 O9 CONECT C6 4 C2 O11 H6 H6A CONECT C7 3 C3 C12 CL13 CONECT C8 3 C3 C14 CL15 CONECT C10 4 C5 C16 C17 H10 CONECT C16 4 C10 H16 H16A H16B CONECT C17 4 C10 H17 H17A H17B CONECT C18 3 C20 C21 O11 CONECT C19 3 C12 C14 H19 CONECT C20 3 C18 C22 H20 CONECT C21 3 C18 C23 H21 CONECT C22 3 C20 C24 CL25 CONECT C23 3 C21 C24 H23 CONECT C24 3 C22 C23 C26 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 3 C28 C31 H29 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 C33 H32 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 C8 CONECT O9 2 N4 C5 CONECT O11 2 C6 C18 CONECT C12 3 C7 C19 H12 CONECT CL13 1 C7 CONECT C14 3 C8 C19 H14 CONECT CL15 1 C8 CONECT CL25 1 C22 CONECT C31 3 C29 C33 C34 CONECT C33 3 C32 C31 H33 CONECT C34 3 C31 O35 O36 CONECT O35 1 C34 CONECT O36 2 C34 HO36 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H33 1 C33 CONECT HO36 1 O36 END HET 064 58 HETNAM 064 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-meth HETNAM 2 064 ylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic ac HETNAM 3 064 id FORMUL 064 C28 H22 Cl3 N1 O4 RESIDUE 065 76 CONECT C2 3 O39 C3 C7 CONECT O39 2 C2 C40 CONECT C40 4 O39 O41 H401 H402 CONECT O41 2 C40 C3 CONECT C3 3 C2 O41 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H321 H322 CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H24 1 C24 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H20 1 N20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H4 1 C4 END HET 065 76 HETSYN 065 RL-98065, [(1R,5S,6R)-2,8-DIOXABICYCLO[3.3.0]OCT-6-YL]N HETSYN 2 065 -[(2S,3R)-4-[(3,4-METHYLENEDIOXYPHENYL)SULFONYL-(2-METH HETSYN 3 065 YLPROPYL)AMINO]-3-HYDROXY-1-PHENYL-BUTAN-2-YL] CARBAMAT HETSYN 4 065 E HETNAM 065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HY HETNAM 2 065 DROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)- HETNAM 3 065 1-PHENYLBUTAN-2-YLCARBAMATE FORMUL 065 C28 H36 N2 O9 S1 RESIDUE 066 63 CONECT O5 1 C26 CONECT C26 3 O5 N4 C8 CONECT N4 3 C26 HN4 HN4A CONECT C8 3 C26 C9 C7 CONECT C9 3 C8 N2 H9 CONECT N2 2 C9 C10 CONECT C10 3 N2 C16 C11 CONECT C16 3 C10 C15 C7 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 S C13 CONECT S 4 C14 O3 C17 O2 CONECT O3 1 S CONECT C17 3 S C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C23 C20 CONECT C23 3 C21 N3 O4 CONECT N3 3 C23 C25 C24 CONECT C25 4 N3 H25 H25A H25B CONECT C24 4 N3 H24 H24A H24B CONECT O4 1 C23 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT O2 1 S CONECT C13 3 C14 C11 H13 CONECT C11 3 C10 C13 C12 CONECT C12 4 C11 H12 H12A H12B CONECT C7 3 C8 C16 N1 CONECT N1 3 C7 C6 HN1 CONECT C6 3 N1 C27 C5 CONECT C27 3 C6 C2 H27 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C27 C3 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H1 H1A H1B CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN1 1 N1 CONECT H27 1 C27 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 066 63 HETNAM 066 6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxy HETNAM 2 066 phenyl)amino]-8-methylquinoline-3-carboxamide FORMUL 066 C27 H26 N4 O5 S1 RESIDUE 067 34 CONECT NAA 2 NAB CAF CONECT NAB 2 NAA NAG CONECT CAC 3 CAD CAH HAC CONECT CAD 3 CAC CAI HAD CONECT OAE 1 SAJ CONECT CAF 3 NAA CAL CAP CONECT NAG 3 NAB CAH CAL CONECT CAH 3 CAC NAG CAM CONECT CAI 3 CAD SAJ CAN CONECT SAJ 4 OAE CAI NAK OAO CONECT NAK 3 SAJ HNAK HNAA CONECT CAL 3 CAF NAG HAL CONECT CAM 3 CAH CAN HAM CONECT CAN 3 CAI CAM HAN CONECT OAO 1 SAJ CONECT CAP 4 RU CAF CAQ CAT CONECT CAQ 3 RU CAP CAR CONECT CAR 3 RU CAQ CAS CONECT CAS 3 RU CAR CAT CONECT CAT 3 RU CAP CAS CONECT CAU 4 RU CAV CAY HAU CONECT CAV 3 RU CAU CAW CONECT CAW 3 RU CAV CAX CONECT CAX 3 RU CAW CAY CONECT CAY 3 RU CAU CAX CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HNAK 1 NAK CONECT HNAA 1 NAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAU 1 CAU END HET 067 34 HETNAM 067 p-(4-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonam HETNAM 2 067 ide FORMUL 067 C18 H8 N4 O2 Ru1 S1 RESIDUE 068 43 CONECT C19 4 C1 H191 H192 H193 CONECT C1 3 C19 O2 C14 CONECT O2 1 C1 CONECT C14 3 C1 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C8 CONECT C8 3 C11 C9 C7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C10 C6 C4 CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 O1 C17 H2 CONECT O1 2 C2 H1 CONECT C17 4 C2 C18 H171 H172 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 C2 CONECT H1 1 O1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 O19 END HET 068 43 HETNAM 068 (3S)-5-(4'-ACETYLBIPHENYL-4-YL)-3-HYDROXYPENTANOIC ACID FORMUL 068 C19 H20 O4 RESIDUE 069 18 CONECT C3 3 O3 C2 C4 CONECT O3 2 C3 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C C6 CONECT C 3 C1 O N CONECT O 1 C CONECT N 3 C O2 H CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT O2 2 N HA CONECT H3 1 O3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H 1 N CONECT HA 1 O2 CONECT H5 1 C5 END HET 069 18 HETNAM 069 N,3-DIHYDROXYBENZAMIDE FORMUL 069 C7 H7 N1 O3 RESIDUE 06B 23 CONECT BR 1 C10 CONECT C10 3 BR C12 C9 CONECT C12 3 C10 O13 C4 CONECT O13 2 C12 C14 CONECT C14 4 O13 H1 H2 H3 CONECT C4 3 C12 C2 C5 CONECT C2 3 C4 O3 O1 CONECT O3 2 C2 H4 CONECT O1 1 C2 CONECT C9 3 C10 C8 H5 CONECT C8 3 C9 C5 H6 CONECT C5 3 C4 C8 O6 CONECT O6 2 C5 C7 CONECT C7 4 O6 H7 H8 H9 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 O3 CONECT H5 1 C9 CONECT H6 1 C8 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C7 END HET 06B 23 HETNAM 06B 3-bromo-2,6-dimethoxybenzoic acid FORMUL 06B C9 H9 Br1 O4 RESIDUE 06C 5 CONECT C1 4 H HA HB I1 CONECT H 1 C1 CONECT HA 1 C1 CONECT HB 1 C1 CONECT I1 1 C1 END HET 06C 5 HETSYN 06C Methyl iodine HETNAM 06C Iodomethane FORMUL 06C C1 H3 I1 RESIDUE 06F 74 CONECT CAA 4 CBC HAA HAAA HAAB CONECT CAB 4 CBM HAB HABA HABB CONECT CAC 4 CBM HAC HACA HACB CONECT CAD 4 CBM HAD HADA HADB CONECT OAE 1 CBA CONECT OAF 1 CBB CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CBD HAH CONECT CAI 3 CAG CBE HAI CONECT CAJ 3 CAM CBC HAJ CONECT CAK 3 CAN CBC HAK CONECT CAL 3 CAO CBF HAL CONECT CAM 3 CAJ CBG HAM CONECT CAN 3 CAK CBG HAN CONECT CAO 3 CAL CBK HAO CONECT CAP 3 CBD CBE HAP CONECT CAQ 3 CBF CBH HAQ CONECT CAR 3 CBI CBJ HAR CONECT CAS 4 CAT CAU HAS HASA CONECT CAT 4 CAS CAV HAT HATA CONECT CAU 4 CAS CBA HAU HAUA CONECT CAV 4 CAT CBH HAV HAVA CONECT NAW 2 CBJ NBL CONECT NAX 3 CBB CBD HNAX CONECT NAY 3 CBB CBI HNAY CONECT NAZ 3 CBE CBF HNAZ CONECT CBA 3 OAE CAU CBK CONECT CBB 3 OAF NAX NAY CONECT CBC 3 CAA CAJ CAK CONECT CBD 3 CAH CAP NAX CONECT CBE 3 CAI CAP NAZ CONECT CBF 3 CAL CAQ NAZ CONECT CBG 3 CAM CAN NBL CONECT CBH 3 CAQ CAV CBK CONECT CBI 3 CAR NAY NBL CONECT CBJ 3 CAR NAW CBM CONECT CBK 3 CAO CBA CBH CONECT NBL 3 NAW CBG CBI CONECT CBM 4 CAB CAC CAD CBJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HNAX 1 NAX CONECT HNAY 1 NAY CONECT HNAZ 1 NAZ END HET 06F 74 HETNAM 06F 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{ HETNAM 2 06F 3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)am HETNAM 3 06F ino]phenyl}urea FORMUL 06F C32 H35 N5 O2 RESIDUE 06H 64 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C22 CONECT N1 3 C3 C4 C12 CONECT C4 3 N1 C5 C9 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 O1 C7 CONECT O1 1 C6 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C4 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C11 4 C8 H11 H12 H13 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C25 CONECT C16 3 C15 C17 N2 CONECT C17 3 C12 C16 H16 CONECT N2 3 C16 C18 H17 CONECT C18 4 N2 C19 C24 H18 CONECT C19 3 C18 O2 N3 CONECT O2 1 C19 CONECT N3 3 C19 C20 C23 CONECT C20 4 N3 C21 H19 H20 CONECT C21 4 C20 C22 H21 H22 CONECT C22 4 C3 C21 H23 H24 CONECT C23 4 N3 H25 H26 H27 CONECT C24 4 C18 H28 H29 H30 CONECT C25 3 C15 O3 N4 CONECT O3 1 C25 CONECT N4 3 C25 H31 H32 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 N2 CONECT H18 1 C18 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 N4 CONECT H32 1 N4 END HET 06H 64 HETNAM 06H (6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14 HETNAM 2 06H ,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclo HETNAM 3 06H tetradecino[9,8-a]indole-9-carboxamide FORMUL 06H C25 H32 N4 O3 RESIDUE 06J 66 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C25 CONECT N1 3 C3 C4 C12 CONECT C4 3 N1 C5 C9 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 O1 C7 CONECT O1 1 C6 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C4 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C11 4 C8 H11 H12 H13 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C26 CONECT C16 3 C15 C17 N2 CONECT C17 3 C12 C16 H16 CONECT N2 3 C16 C18 H17 CONECT C18 4 N2 C19 H18 H19 CONECT C19 4 C18 C20 N3 H20 CONECT C20 4 C19 C21 H21 H22 CONECT C21 4 C20 C22 H23 H24 CONECT C22 4 C21 N3 H25 H26 CONECT N3 3 C19 C22 C23 CONECT C23 4 N3 C24 H28 H29 CONECT C24 4 C23 C25 H30 H31 CONECT C25 4 C3 C24 H32 H33 CONECT C26 3 C15 O2 N4 CONECT O2 1 C26 CONECT N4 3 C26 H34 H35 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 N2 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C24 CONECT H31 1 C24 CONECT H32 1 C25 CONECT H33 1 C25 CONECT H34 1 N4 CONECT H35 1 N4 END HET 06J 66 HETNAM 06J (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,1 HETNAM 2 06J 7,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4 HETNAM 3 06J ][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxami HETNAM 4 06J de FORMUL 06J C26 H34 N4 O2 RESIDUE 06P 54 CONECT N4 3 C3 HN4 HN4A CONECT C3 4 N4 C5 C2 H3 CONECT C5 3 C3 O7 N6 CONECT O7 1 C5 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 C8 C12 CONECT C8 3 C1 C9 H8 CONECT C12 3 C1 C11 H12 CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT N6 3 C5 C13 C21 CONECT C13 4 N6 C14 C19 H13 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT C19 4 C13 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N6 C20 H21 H21A CONECT N16 3 C14 C17 HN16 CONECT C17 4 N16 C18 H17 H17A CONECT C18 3 C17 C22 C27 CONECT C22 3 C18 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 3 C23 C25 C26 CONECT C25 4 N24 H25 H25A H25B CONECT C26 3 N24 C27 H26 CONECT C27 3 C18 C26 H27 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 06P 54 HETNAM 06P D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-pr HETNAM 2 06P olinamide FORMUL 06P C21 H27 N4 O2 1+ RESIDUE 06S 74 CONECT O13 1 C12 CONECT C12 3 O13 C10 N3 CONECT C10 3 C12 N4 C11 CONECT N4 2 C10 C14 CONECT C14 3 N4 N1 H1 CONECT N3 2 C12 C13 CONECT C13 3 N3 N5 N2 CONECT N5 3 C13 H2 H3 CONECT N2 3 C13 C11 H4 CONECT C11 3 C10 N2 N1 CONECT N1 3 C14 C11 C5 CONECT C5 4 N1 C6 O6 H5 CONECT C6 4 C5 O8 C7 H6 CONECT O8 2 C6 H7 CONECT C7 4 C6 O9 C8 H8 CONECT O9 2 C7 P2 CONECT P2 4 O9 S2 O11 O12 CONECT S2 2 P2 H9 CONECT O11 1 P2 CONECT O12 2 P2 H10 CONECT O6 2 C5 C8 CONECT C8 4 C7 O6 C9 H11 CONECT C9 4 C8 O7 H12 H13 CONECT O7 2 C9 P1 CONECT P1 4 O7 O10 S1 O3 CONECT O10 1 P1 CONECT S1 2 P1 H14 CONECT O3 2 P1 C2 CONECT C2 4 O3 C3 C1 H15 CONECT C3 4 C2 C4 O H16 CONECT C4 4 C3 O1 H17 H18 CONECT O1 2 C4 P CONECT P 4 O1 S O4 O5 CONECT S 2 P H19 CONECT O4 2 P H20 CONECT O5 1 P CONECT O 2 C3 C CONECT C1 4 C2 O2 C H21 CONECT O2 2 C1 H22 CONECT C 4 O C1 N H23 CONECT N 3 C C18 C16 CONECT C18 3 N O15 N6 CONECT O15 1 C18 CONECT C16 3 N C15 H24 CONECT C15 3 C16 C17 H25 CONECT C17 3 C15 N6 O14 CONECT N6 3 C18 C17 H26 CONECT O14 1 C17 CONECT H1 1 C14 CONECT H2 1 N5 CONECT H3 1 N5 CONECT H4 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 O8 CONECT H8 1 C7 CONECT H9 1 S2 CONECT H10 1 O12 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 S1 CONECT H15 1 C2 CONECT H16 1 C3 CONECT H17 1 C4 CONECT H18 1 C4 CONECT H19 1 S CONECT H20 1 O4 CONECT H21 1 C1 CONECT H22 1 O2 CONECT H23 1 C CONECT H24 1 C16 CONECT H25 1 C15 CONECT H26 1 N6 END HET 06S 74 HETNAM 06S O-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin- HETNAM 2 06S 9-yl)-2-({[(S)-({(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro HETNAM 3 06S pyrimidin-1(2H)-yl)-4-hydroxy-2-[(thiophosphonooxy)meth HETNAM 4 06S yl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}me HETNAM 5 06S thyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (S)-pho HETNAM 6 06S sphorothioate FORMUL 06S C19 H26 N7 O16 P3 S3 RESIDUE 06T 75 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C22 CONECT N1 3 C3 C4 C12 CONECT C4 3 N1 C5 C9 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 O1 C7 CONECT O1 1 C6 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C4 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C11 4 C8 H11 H12 H13 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C28 CONECT C16 3 C15 C17 N2 CONECT C17 3 C12 C16 H16 CONECT N2 3 C16 C18 H17 CONECT C18 4 N2 C19 C27 H18 CONECT C19 4 C18 C20 C26 H19 CONECT C20 4 C19 N3 H20 H21 CONECT N3 3 C20 C21 C23 CONECT C21 4 N3 C22 H22 H23 CONECT C22 4 C3 C21 H24 H25 CONECT C23 3 N3 O2 C24 CONECT O2 1 C23 CONECT C24 4 C23 C25 N4 H26 CONECT C25 4 C24 H27 H28 H29 CONECT N4 3 C24 H30 H31 CONECT C26 4 C19 H33 H34 H35 CONECT C27 4 C18 H36 H37 H38 CONECT C28 3 C15 O3 N5 CONECT O3 1 C28 CONECT N5 3 C28 H39 H40 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 N2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 N4 CONECT H31 1 N4 CONECT H33 1 C26 CONECT H34 1 C26 CONECT H35 1 C26 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H38 1 C27 CONECT H39 1 N5 CONECT H40 1 N5 END HET 06T 75 HETNAM 06T (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2, HETNAM 2 06T 3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9 HETNAM 3 06T ]triazacyclotetradecino[1,2-a]indole-9-carboxamide FORMUL 06T C28 H39 N5 O3 RESIDUE 06U 51 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAH CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAI CONECT C5 3 C4 C6 CAK CONECT C6 3 N1 C5 NAJ CONECT CAA 3 CAU CAY HAA CONECT NAH 3 C2 HNAH HNAA CONECT CAI 4 C4 CAZ HAI HAIA CONECT NAJ 3 C6 HNAJ HNAB CONECT CAK 2 C5 CAL CONECT CAL 2 CAK CAM CONECT CAM 4 CAL CAN CAO HAM CONECT CAN 4 CAM HAN HANA HANB CONECT CAO 3 CAM CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR OBA CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT CAU CONECT CAT 3 CAO CAS HAT CONECT CAU 3 CAA CAS CAV CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV NAX HAW CONECT NAX 2 CAW CAY CONECT CAY 3 CAA NAX HAY CONECT CAZ 4 CAI HAZ HAZA HAZB CONECT OBA 2 CAQ CBB CONECT CBB 4 OBA HBB HBBA HBBB CONECT HAA 1 CAA CONECT HNAH 1 NAH CONECT HNAA 1 NAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAJ 1 NAJ CONECT HNAB 1 NAJ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB END HET 06U 51 HETNAM 06U 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but HETNAM 2 06U -1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 06U C22 H23 N5 O1 RESIDUE 06V 55 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAH CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAI CONECT C5 3 C4 C6 CAK CONECT C6 3 N1 C5 NAJ CONECT CAA 4 NAU CAY HAA HAAA CONECT NAH 3 C2 HNAH HNAA CONECT CAI 4 C4 CAZ HAI HAIA CONECT NAJ 3 C6 HNAJ HNAB CONECT CAK 2 C5 CAL CONECT CAL 2 CAK CAM CONECT CAM 4 CAL CAN CAO HAM CONECT CAN 4 CAM HAN HANA HANB CONECT CAO 3 CAM CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR OBA CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT NAU CONECT CAT 3 CAO CAS HAT CONECT NAU 3 CAA CAS CAV CONECT CAV 4 NAU CAW HAV HAVA CONECT CAW 4 CAV OAX HAW HAWA CONECT OAX 2 CAW CAY CONECT CAY 4 CAA OAX HAY HAYA CONECT CAZ 4 CAI HAZ HAZA HAZB CONECT OBA 2 CAQ CBB CONECT CBB 4 OBA HBB HBBA HBBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HNAH 1 NAH CONECT HNAA 1 NAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAJ 1 NAJ CONECT HNAB 1 NAJ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB END HET 06V 55 HETNAM 06V 6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]b HETNAM 2 06V ut-1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 06V C21 H27 N5 O2 RESIDUE 06W 51 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAH CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAI CONECT C5 3 C4 C6 CAK CONECT C6 3 N1 C5 NAJ CONECT CAA 3 CAU CAY HAA CONECT NAH 3 C2 HNAH HNAA CONECT CAI 4 C4 CAZ HAI HAIA CONECT NAJ 3 C6 HNAJ HNAB CONECT CAK 2 C5 CAL CONECT CAL 2 CAK CAM CONECT CAM 4 CAL CAN CAO HAM CONECT CAN 4 CAM HAN HANA HANB CONECT CAO 3 CAM CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR OBA CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT CAU CONECT CAT 3 CAO CAS HAT CONECT CAU 3 CAA CAS CAV CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV NAX HAW CONECT NAX 2 CAW CAY CONECT CAY 3 CAA NAX HAY CONECT CAZ 4 CAI HAZ HAZA HAZB CONECT OBA 2 CAQ CBB CONECT CBB 4 OBA HBB HBBA HBBB CONECT HAA 1 CAA CONECT HNAH 1 NAH CONECT HNAA 1 NAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAJ 1 NAJ CONECT HNAB 1 NAJ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB END HET 06W 51 HETNAM 06W 6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but HETNAM 2 06W -1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 06W C22 H23 N5 O1 RESIDUE 06X 53 CONECT CLAG 1 CAZ CONECT CAZ 3 CLAG CAJ CBA CONECT CAJ 3 CAZ CAH H1 CONECT CAH 3 CAJ CAI H2 CONECT CAI 3 CAH CAK H3 CONECT CAK 3 CAI CBA H4 CONECT CBA 3 CAZ CAK CBB CONECT CBB 4 CBA CAY CAX H25 CONECT CAY 3 CBB CAV CAW CONECT CAV 3 CAY OAF OAS CONECT OAF 1 CAV CONECT OAS 2 CAV CAL CONECT CAL 4 OAS CAA H5 H6 CONECT CAA 4 CAL H7 H8 H9 CONECT CAX 3 CBB CAU CAT CONECT CAU 3 CAX OAE OAQ CONECT OAE 1 CAU CONECT OAQ 2 CAU CAB CONECT CAB 4 OAQ H10 H11 H12 CONECT CAT 3 CAX CAC NAP CONECT CAC 4 CAT H13 H14 H15 CONECT NAP 3 CAT CAW H26 CONECT CAW 3 CAY NAP CAO CONECT CAO 4 CAW OAR H16 H17 CONECT OAR 2 CAO CAN CONECT CAN 4 OAR CAM H18 H19 CONECT CAM 4 CAN NAD H20 H21 CONECT NAD 3 CAM H22 H23 CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAK CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 NAD CONECT H23 1 NAD CONECT H25 1 CBB CONECT H26 1 NAP END HET 06X 53 HETSYN 06X O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chloro HETSYN 2 06X phenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate HETNAM 06X Amlodipine FORMUL 06X C20 H25 Cl1 N2 O5 RESIDUE 06Y 19 CONECT C1 3 O1 C2 OXT CONECT O1 1 C1 CONECT C2 4 C1 O2 H30 H31 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H32 CONECT C5 3 C4 C6 H33 CONECT C6 3 C5 C7 H34 CONECT C7 3 C6 C8 H35 CONECT C8 3 C3 C7 H36 CONECT H30 1 C2 CONECT H31 1 C2 CONECT H32 1 C4 CONECT H33 1 C5 CONECT H34 1 C6 CONECT H35 1 C7 CONECT H36 1 C8 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 06Y 19 HETNAM 06Y 2-phenoxyethanoic acid FORMUL 06Y C8 H8 O3 RESIDUE 06Z 34 CONECT F 1 C18 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 F C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 06Z 34 HETNAM 06Z {4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(ph HETNAM 2 06Z enyl)methanone FORMUL 06Z C16 H12 F1 N3 O1 S1 RESIDUE 070 42 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C30 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C26 H5 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 C24 H6 H7 CONECT C24 4 C25 O5 C23 H8 CONECT O5 2 C24 C23 CONECT C23 4 C24 O5 C22 H9 CONECT C22 4 C23 O4 C14 H10 CONECT O4 2 C22 H11 CONECT C14 4 C22 C15 N2 H12 CONECT C15 4 C14 C16 H13 H14 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 H18 CONECT C21 3 C16 C20 H19 CONECT N2 3 C14 H20 H21 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 C23 CONECT H10 1 C22 CONECT H11 1 O4 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 N2 CONECT H21 1 N2 END HET 070 42 HETNAM 070 (1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)ox HETNAM 2 070 iran-2-yl]propan-1-ol FORMUL 070 C18 H21 N1 O2 RESIDUE 071 61 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 N18 CONECT N3 2 C2 C6 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 N3 C5 C10 CONECT C7 4 C8 C9 H7 H7A CONECT C8 4 C5 C7 H8 H8A CONECT C9 3 C7 C10 C13 CONECT C10 3 C6 C9 N11 CONECT N11 3 C10 N12 C17 CONECT N12 2 N11 C13 CONECT C13 3 C9 N12 C14 CONECT C14 3 C13 N15 O16 CONECT N15 3 C14 HN15 HN1A CONECT O16 1 C14 CONECT C17 4 N11 H17 H17A H17B CONECT N18 3 C2 C19 HN18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N30 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 O25 CONECT O25 2 C24 C26 CONECT C26 4 O25 H26 H26A H26B CONECT N30 3 C21 C31 C35 CONECT C31 4 N30 C32 H31 H31A CONECT C32 4 C31 N33 H32 H32A CONECT N33 3 C32 C34 C36 CONECT C34 4 N33 C35 H34 H34A CONECT C35 4 N30 C34 H35 H35A CONECT C36 4 N33 H36 H36A H36B CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 071 61 HETNAM 071 8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1 HETNAM 2 071 -methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-car HETNAM 3 071 boxamide FORMUL 071 C23 H28 N8 O2 RESIDUE 072 90 CONECT S1B 2 C1B C2A CONECT C1A 3 C1B O1A N3A CONECT C1B 4 S1B C1A C1C H1B CONECT O1A 1 C1A CONECT C1C 4 C1B C1D H1C1 H1C2 CONECT C1D 3 C1C O1D N4A CONECT O1D 1 C1D CONECT C2A 4 S1B C2B N3A H2A CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G H2H1 H2H2 H2H3 CONECT N3A 3 C1A C2A C3B CONECT C3B 4 N3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 3 C3E C3G C3H CONECT C3G 3 C3F C3I H3G CONECT C3H 3 C3F C3J H3H CONECT C3I 3 C3G C3K H3I CONECT C3J 3 C3H C3K H3J CONECT C3K 3 C3I C3J C3L CONECT C3L 3 C3K O3M O3N CONECT O3M 2 C3L HOM3 CONECT O3N 1 C3L CONECT N4A 3 C1D C4B C5B CONECT C4B 4 N4A C4C H4B1 H4B2 CONECT C4C 3 C4B C4E C4D CONECT C4E 3 C4C C4G H4E CONECT C4D 3 C4C C4F H4D CONECT C4G 3 C4E C4H H4G CONECT C4F 3 C4D C4H H4F CONECT C4H 3 C4G C4F H4H CONECT C5B 4 N4A C5C H5B1 H5B2 CONECT C5C 3 C5B C5D C5E CONECT C5D 3 C5C C5F H5D CONECT C5E 3 C5C C5G H5E CONECT C5F 3 C5D C5H H5F CONECT C5G 3 C5E C5H H5G CONECT C5H 3 C5F C5G H5H CONECT H1B 1 C1B CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2A 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2H3 1 C2H CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3G 1 C3G CONECT H3H 1 C3H CONECT H3I 1 C3I CONECT H3J 1 C3J CONECT HOM3 1 O3M CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4E 1 C4E CONECT H4D 1 C4D CONECT H4G 1 C4G CONECT H4F 1 C4F CONECT H4H 1 C4H CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5D 1 C5D CONECT H5E 1 C5E CONECT H5F 1 C5F CONECT H5G 1 C5G CONECT H5H 1 C5H END HET 072 90 HETSYN 072 THIAZOLIDINONE; GW0072 HETNAM 072 (+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OX HETNAM 2 072 O-5-THIAZOLIDINE FORMUL 072 C37 H46 N2 O4 S1 RESIDUE 073 71 CONECT O71 1 C65 CONECT C65 3 O71 O66 C58 CONECT O66 2 C65 C67 CONECT C67 4 O66 H671 H672 H673 CONECT C58 3 C65 C57 C59 CONECT C57 3 C58 C56 H57 CONECT C56 3 C57 C55 H56 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C55 H60 CONECT C55 3 C56 C60 C11 CONECT C11 4 C55 N12 C13 C37 CONECT N12 3 C11 N23 C19 CONECT N23 2 N12 N22 CONECT N22 2 N23 C18 CONECT C18 3 N22 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C19 3 N12 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 H16 CONECT C13 4 C11 C2 H131 H132 CONECT C2 3 C13 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C28 C6 CONECT C28 4 C5 F30 P31 F29 CONECT F30 1 C28 CONECT P31 4 C28 O34 O33 O32 CONECT O34 2 P31 H34 CONECT O33 1 P31 CONECT O32 2 P31 H32 CONECT F29 1 C28 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C37 4 C11 C38 H371 H372 CONECT C38 3 C37 C41 H38 CONECT C41 3 C38 C43 H41 CONECT C43 3 C41 C49 C45 CONECT C49 3 C43 C48 H49 CONECT C48 3 C49 C47 H48 CONECT C47 3 C48 C46 H47 CONECT C46 3 C47 C45 H46 CONECT C45 3 C43 C46 H45 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT H57 1 C57 CONECT H56 1 C56 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H34 1 O34 CONECT H32 1 O32 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H45 1 C45 END HET 073 71 HETNAM 073 (4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOX HETNAM 2 073 YCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO) HETNAM 3 073 METHYLPHOSPHONIC ACID FORMUL 073 C32 H28 F2 N3 O5 P1 RESIDUE 074 58 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C4 HN11 CONECT C4 3 N1 O1 C5 CONECT O1 1 C4 CONECT C5 4 C4 O2 C6 H51 CONECT O2 2 C5 HO21 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN21 CONECT C8 4 N2 C13 C9 H81 CONECT C13 3 C8 O4 N3 CONECT O4 1 C13 CONECT C9 4 C8 C11 C10 H91 CONECT C11 4 C9 C12 H111 H112 CONECT C10 4 C9 H101 H102 H103 CONECT C12 4 C11 H121 H122 H123 CONECT N3 3 C13 C17 C14 CONECT C17 4 N3 C18 C16 H171 CONECT C18 3 C17 O OT CONECT O 1 C18 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 N3 C15 H141 H142 CONECT OT 2 C18 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN11 1 N1 CONECT H51 1 C5 CONECT HO21 1 O2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H171 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HXT 1 OT END HET 074 58 HETSYN 074 CA-074; [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONY HETSYN 2 074 L)-L-ISOLEUCYL-L-PROLINE] HETNAM 074 [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROL HETNAM 2 074 INE FORMUL 074 C18 H31 N3 O6 RESIDUE 075 101 CONECT C 3 C1 N H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 N H4 CONECT C5 3 C2 C6 O CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 4 C10 O H91 H92 CONECT C10 3 C9 O2 N1 CONECT N 2 C C4 CONECT O 2 C5 C9 CONECT O2 1 C10 CONECT C12 3 O5 C21 N2 CONECT O5 1 C12 CONECT C21 4 C12 C11 N1 H21 CONECT C11 4 C21 S H111 H112 CONECT S 4 C11 O8 C28 O6 CONECT O8 1 S CONECT C28 4 S H281 H282 H283 CONECT O6 1 S CONECT N1 3 C10 C21 HN1 CONECT C16 3 O3 C14 N3 CONECT N2 3 C12 C13 HN2 CONECT O3 1 C16 CONECT C14 4 C16 C13 O1 H14 CONECT C22 3 C15 C23 C27 CONECT C15 4 C22 C13 H151 H152 CONECT C25 3 C24 C26 H25 CONECT C13 4 N2 C14 C15 H13 CONECT O1 2 C14 HO1 CONECT C23 3 C22 C24 H23 CONECT C27 3 C22 C26 H27 CONECT C24 3 C25 C23 H24 CONECT C26 3 C25 C27 H26 CONECT C20 3 O4 C17 N4 CONECT N3 3 C16 C17 C19 CONECT O4 1 C20 CONECT C17 4 C20 N3 C18 H17 CONECT C18 4 C17 C29 C30 S1 CONECT C19 4 N3 S1 H191 H192 CONECT C29 4 C18 H291 H292 H293 CONECT C30 4 C18 H301 H302 H303 CONECT S1 2 C18 C19 CONECT N4 3 C20 C31 HN4 CONECT O7 2 C35 HO7 CONECT C31 4 N4 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O7 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H391 H392 CONECT H 1 C CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H21 1 C21 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H25 1 C25 CONECT H13 1 C13 CONECT HO1 1 O1 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN4 1 N4 CONECT HO7 1 O7 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 END HET 075 101 HETSYN 075 KNI-10075 HETNAM 075 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3- HETNAM 2 075 [(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]- HETNAM 3 075 3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5, HETNAM 4 075 5-dimethyl-1,3-thiazolidine-4-carboxamide FORMUL 075 C40 H45 N5 O9 S2 RESIDUE 076 74 CONECT C1 3 O1 C2 N1 CONECT O1 1 C1 CONECT C2 4 C1 O2 H30 H31 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H32 CONECT C5 3 C4 C6 H33 CONECT C6 3 C5 C7 H34 CONECT C7 3 C6 C8 H35 CONECT C8 3 C3 C7 H36 CONECT N1 3 C1 C9 H29 CONECT C9 4 N1 C13 C10 H21 CONECT C13 3 C9 O3 N2 CONECT O3 1 C13 CONECT C10 4 C9 C11 C12 H22 CONECT C11 4 C10 H26 H27 H28 CONECT C12 4 C10 H23 H24 H25 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C30 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C26 H5 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 C24 H6 H7 CONECT C24 4 C25 O5 C23 H8 CONECT O5 2 C24 C23 CONECT C23 4 C24 O5 C22 H9 CONECT C22 4 C23 O4 C14 H10 CONECT O4 2 C22 H11 CONECT C14 4 C22 C15 N2 H12 CONECT C15 4 C14 C16 H13 H14 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 H18 CONECT C21 3 C16 C20 H19 CONECT N2 3 C13 C14 H20 CONECT H30 1 C2 CONECT H31 1 C2 CONECT H32 1 C4 CONECT H33 1 C5 CONECT H34 1 C6 CONECT H35 1 C7 CONECT H36 1 C8 CONECT H29 1 N1 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H26 1 C11 CONECT H27 1 C11 CONECT H28 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C12 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 C23 CONECT H10 1 C22 CONECT H11 1 O4 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 N2 END HET 076 74 HETNAM 076 (S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydrox HETNAM 2 076 y-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)b HETNAM 3 076 utanamide FORMUL 076 C31 H36 N2 O5 RESIDUE 077 38 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C2 C3 C8 CONECT C8 3 C6 C10 C14 CONECT O1 2 C20 HA CONECT C10 3 C8 C60 H10 CONECT C11 3 C13 C14 H11 CONECT C12 4 C20 C16 H121 H122 CONECT C20 4 O1 C12 C17 H20 CONECT C13 3 C11 C60 C16 CONECT C14 3 C8 C11 H14 CONECT C60 3 C10 C13 H60 CONECT C16 4 C12 C13 H161 H162 CONECT C17 4 C20 C18 H171 H172 CONECT C18 3 C17 O3 O4 CONECT O3 1 C18 CONECT O4 2 C18 HB CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H14 1 C14 CONECT HA 1 O1 CONECT H20 1 C20 CONECT H60 1 C60 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HB 1 O4 END HET 077 38 HETNAM 077 (3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid FORMUL 077 C17 H18 O3 RESIDUE 078 46 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C30 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C26 H5 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 C24 H6 H7 CONECT C24 4 C25 O5 C23 H8 CONECT O5 2 C24 H9 CONECT C23 4 C24 N3 C22 H10 CONECT N3 3 C23 H11 H12 CONECT C22 4 C23 O4 C14 H14 CONECT O4 2 C22 H15 CONECT C14 4 C22 C15 N2 H16 CONECT C15 4 C14 C16 H17 H18 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H19 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C16 C20 H23 CONECT N2 3 C14 H24 H25 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 O5 CONECT H10 1 C23 CONECT H11 1 N3 CONECT H12 1 N3 CONECT H14 1 C22 CONECT H15 1 O4 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 N2 CONECT H25 1 N2 END HET 078 46 HETNAM 078 (2R,3R,4R,5S)-3,5-bis(azanyl)-1,6-diphenyl-hexane-2,4-d HETNAM 2 078 iol FORMUL 078 C18 H24 N2 O2 RESIDUE 079 78 CONECT C1 3 O1 C2 N1 CONECT O1 1 C1 CONECT C2 4 C1 O2 H34 H35 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H36 CONECT C5 3 C4 C6 H37 CONECT C6 3 C5 C7 H38 CONECT C7 3 C6 C8 H39 CONECT C8 3 C3 C7 H40 CONECT N1 3 C1 C9 H33 CONECT C9 4 N1 C13 C10 H25 CONECT C13 3 C9 O3 N2 CONECT O3 1 C13 CONECT C10 4 C9 C11 C12 H26 CONECT C11 4 C10 H30 H31 H32 CONECT C12 4 C10 H27 H28 H29 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C30 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C26 H5 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 C24 H6 H7 CONECT C24 4 C25 O5 C23 H8 CONECT O5 2 C24 H9 CONECT C23 4 C24 N3 C22 H10 CONECT N3 3 C23 H11 H12 CONECT C22 4 C23 O4 C14 H14 CONECT O4 2 C22 H15 CONECT C14 4 C22 C15 N2 H16 CONECT C15 4 C14 C16 H17 H18 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H19 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C16 C20 H23 CONECT N2 3 C13 C14 H24 CONECT H34 1 C2 CONECT H35 1 C2 CONECT H36 1 C4 CONECT H37 1 C5 CONECT H38 1 C6 CONECT H39 1 C7 CONECT H40 1 C8 CONECT H33 1 N1 CONECT H25 1 C9 CONECT H26 1 C10 CONECT H30 1 C11 CONECT H31 1 C11 CONECT H32 1 C11 CONECT H27 1 C12 CONECT H28 1 C12 CONECT H29 1 C12 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 O5 CONECT H10 1 C23 CONECT H11 1 N3 CONECT H12 1 N3 CONECT H14 1 C22 CONECT H15 1 O4 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 N2 END HET 079 78 HETNAM 079 (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenyl HETNAM 2 079 hexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide FORMUL 079 C31 H39 N3 O5 RESIDUE 07B 32 CONECT CBK 4 CAR CBJ OX0 HBK CONECT CAR 4 CBK CBO HAR1 HAR2 CONECT CBO 4 CAR CBA CBN HBO CONECT CBA 3 CBO OAE OAT CONECT OAE 1 CBA CONECT OAT 2 CBA CAB CONECT CAB 4 OAT HAB1 HAB2 HAB3 CONECT CBN 4 CBO CAZ CAQ HBN CONECT CAZ 3 CBN OAD OAS CONECT OAD 1 CAZ CONECT OAS 2 CAZ CAA CONECT CAA 4 OAS HAA1 HAA2 HAA3 CONECT CAQ 4 CBN CBJ HAQ1 HAQ2 CONECT CBJ 4 CBK CAQ OAV HBJ CONECT OAV 2 CBJ HAV CONECT OX0 2 CBK HX0 CONECT HBK 1 CBK CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBJ 1 CBJ CONECT HX0 1 OX0 CONECT HBO 1 CBO CONECT HBN 1 CBN CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAV 1 OAV END HET 07B 32 HETNAM 07B dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dic HETNAM 2 07B arboxylate FORMUL 07B C10 H16 O6 RESIDUE 07G 54 CONECT C3 3 C4 C2 H1 CONECT C4 3 C3 F1 C5 CONECT F1 1 C4 CONECT C5 3 C4 F2 C6 CONECT F2 1 C5 CONECT C6 3 C5 C1 H2 CONECT C1 3 C6 C2 H3 CONECT C2 3 C3 C1 C7 CONECT C7 4 C2 N1 H4 H5 CONECT N1 3 C7 C8 C9 CONECT C8 3 N1 O1 H6 CONECT O1 1 C8 CONECT C9 3 N1 C10 C11 CONECT C10 3 C9 O2 N3 CONECT O2 1 C10 CONECT N3 3 C10 C20 H8 CONECT C20 4 N3 C22 C23 C21 CONECT C22 4 C20 H9 H10 H11 CONECT C23 4 C20 H12 H13 H14 CONECT C21 4 C20 H15 H16 H17 CONECT C11 3 C9 C14 C12 CONECT C14 3 C11 C15 C13 CONECT C15 3 C14 C16 H18 CONECT C16 3 C15 C17 H19 CONECT C17 3 C16 CL1 C18 CONECT CL1 1 C17 CONECT C18 3 C17 C13 H20 CONECT C13 3 C14 C18 N2 CONECT N2 3 C13 C12 H21 CONECT C12 3 C11 N2 C19 CONECT C19 3 C12 O4 O3 CONECT O4 2 C19 H22 CONECT O3 1 C19 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H8 1 N3 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C18 CONECT H21 1 N2 CONECT H22 1 O4 END HET 07G 54 HETNAM 07G 2-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl HETNAM 2 07G )-1-[(3,4-difluorobenzyl)(formyl)amino]-2-oxoethylium FORMUL 07G C23 H21 Cl1 F2 N3 O4 1+ RESIDUE 07H 54 CONECT C1 3 C4 C2 C3 CONECT C4 3 C1 C8 H1 CONECT C8 3 C4 C10 H2 CONECT C10 3 C8 C6 H3 CONECT C6 3 C10 C2 H4 CONECT C2 3 C1 C6 O5 CONECT O5 2 C2 C9 CONECT C9 4 O5 C7 H5 H6 CONECT C7 3 C9 C3 C26 CONECT C3 3 C1 C7 H7 CONECT C26 4 C7 N23 H8 H9 CONECT N23 3 C26 C22 C24 CONECT C22 4 N23 C21 H11 H12 CONECT C21 4 C22 N19 H13 H14 CONECT N19 3 C21 C25 C18 CONECT C25 4 N19 C24 H15 H16 CONECT C24 4 N23 C25 H17 H18 CONECT C18 3 N19 O20 C14 CONECT O20 1 C18 CONECT C14 3 C18 C13 C16 CONECT C13 3 C14 C12 H19 CONECT C12 3 C13 C11 H20 CONECT C11 3 C12 C15 H21 CONECT C15 3 C11 C16 C17 CONECT C16 3 C14 C15 H22 CONECT C17 3 C15 N27 C30 CONECT N27 3 C17 N28 H23 CONECT N28 2 N27 C29 CONECT C29 3 N28 C30 H24 CONECT C30 3 C17 C29 H25 CONECT H1 1 C4 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C3 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C13 CONECT H20 1 C12 CONECT H21 1 C11 CONECT H22 1 C16 CONECT H23 1 N27 CONECT H24 1 C29 CONECT H25 1 C30 END HET 07H 54 HETNAM 07H [4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1H-pyrazo HETNAM 2 07H l-5-yl)phenyl]methanone FORMUL 07H C24 H24 N4 O2 RESIDUE 07J 69 CONECT O1 1 C2 CONECT C2 3 O1 N3 N16 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 C5 C14 CONECT C5 3 C4 CL1 C7 CONECT CL1 1 C5 CONECT C7 3 C5 O8 C10 CONECT O8 2 C7 C9 CONECT C9 4 O8 H2 H3 H4 CONECT C10 3 C7 C11 H5 CONECT C11 3 C10 O12 C14 CONECT O12 2 C11 C13 CONECT C13 4 O12 H6 H7 H8 CONECT C14 3 C4 C11 CL2 CONECT CL2 1 C14 CONECT N16 3 C2 C17 C18 CONECT C17 4 N16 H9 H10 H11 CONECT C18 3 N16 C19 N23 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 N21 N24 CONECT N21 2 C20 C22 CONECT C22 3 N21 N23 H13 CONECT N23 2 C18 C22 CONECT N24 3 C20 C25 H14 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H15 CONECT C27 3 C26 C28 H16 CONECT C28 3 C27 C29 N31 CONECT C29 3 C28 C30 H17 CONECT C30 3 C25 C29 H18 CONECT N31 3 C28 C32 C38 CONECT C32 4 N31 C33 H19 H20 CONECT C33 4 C32 N34 H21 H22 CONECT N34 3 C33 C35 C37 CONECT C35 4 N34 C36 H24 H25 CONECT C36 4 C35 H26 H27 H28 CONECT C37 4 N34 C38 H29 H30 CONECT C38 4 N31 C37 H31 H32 CONECT H1 1 N3 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C19 CONECT H13 1 C22 CONECT H14 1 N24 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C32 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C33 CONECT H24 1 C35 CONECT H25 1 C35 CONECT H26 1 C36 CONECT H27 1 C36 CONECT H28 1 C36 CONECT H29 1 C37 CONECT H30 1 C37 CONECT H31 1 C38 CONECT H32 1 C38 END HET 07J 69 HETSYN 07J BGJ398 HETNAM 07J 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylp HETNAM 2 07J iperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea FORMUL 07J C26 H31 Cl2 N7 O3 RESIDUE 07K 22 CONECT C10 3 C09 C11 H1 CONECT C01 3 C02 C06 C11 CONECT C02 3 C01 N03 C08 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 N07 CONECT N07 3 C06 H4 H5 CONECT C08 3 C02 C09 C12 CONECT C09 3 C10 C08 H6 CONECT C11 3 C10 C01 H7 CONECT C12 4 C08 H8 H9 H10 CONECT H1 1 C10 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 N07 CONECT H5 1 N07 CONECT H6 1 C09 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C12 END HET 07K 22 HETNAM 07K 8-methylquinolin-4-amine FORMUL 07K C10 H10 N2 RESIDUE 07L 18 CONECT O11 1 C9 CONECT C9 3 O11 C8 O10 CONECT C8 3 C9 C7 H1 CONECT C7 3 C8 C2 H2 CONECT C2 3 C7 C3 C1 CONECT O10 2 C9 C3 CONECT C3 3 C2 O10 C4 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 O12 C6 CONECT O12 2 C5 H4 CONECT C6 3 C5 C1 H5 CONECT C1 3 C2 C6 H6 CONECT H1 1 C8 CONECT H2 1 C7 CONECT H3 1 C4 CONECT H4 1 O12 CONECT H5 1 C6 CONECT H6 1 C1 END HET 07L 18 HETSYN 07L 7-hydroxycoumarin HETNAM 07L 7-hydroxy-2H-chromen-2-one FORMUL 07L C9 H6 O3 RESIDUE 07M 35 CONECT C1 3 C2 C17 C21 CONECT C2 4 C1 S16 H1 H2 CONECT C3 4 O4 C6 H3 H4 CONECT O4 2 C3 C5 CONECT C5 4 O4 C8 H5 H6 CONECT C6 4 C3 C7 H7 H8 CONECT C7 3 C6 C8 C12 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 N10 S16 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 O15 CONECT C12 3 C7 C11 C13 CONECT C13 2 C12 N14 CONECT N14 1 C13 CONECT O15 2 C11 H9 CONECT S16 2 C2 C9 CONECT C17 3 C1 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H10 CONECT C20 3 C19 C21 H11 CONECT C21 3 C1 C20 H12 CONECT C22 2 C17 N23 CONECT N23 1 C22 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H9 1 O15 END HET 07M 35 HETNAM 07M 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4 HETNAM 2 07M -dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile FORMUL 07M C16 H12 N4 O2 S1 RESIDUE 07N 41 CONECT C1 4 C2 H1 H1A H1B CONECT CL1 1 C4 CONECT C2 3 C1 C3 N6 CONECT CL2 1 C3 CONECT C3 3 C2 CL2 C4 CONECT C4 3 CL1 C3 C5 CONECT C5 3 C4 N6 C8 CONECT N6 3 C2 C5 HN6 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 4 N10 C13 C17 H11 CONECT C13 4 C11 C14 H13 H13A CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 C16 C20 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C11 C16 F19 H17 CONECT F19 1 C17 CONECT C20 3 N15 N21 S24 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 S24 C25 CONECT S24 2 C20 C23 CONECT C25 3 C23 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 HO27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT HO27 1 O27 CONECT HN6 1 N6 END HET 07N 41 HETNAM 07N 2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)ca HETNAM 2 07N rbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-ca HETNAM 3 07N rboxylic acid FORMUL 07N C15 H15 Cl2 F1 N4 O3 S1 RESIDUE 07O 32 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA SG H5 H6 CONECT SG 2 CB CD CONECT CD 3 SG OD C1 CONECT OD 1 CD CONECT C1 4 CD C1A C2 H7 CONECT C1A 4 C1 H8 H9 H10 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H11 CONECT C4 3 C3 C5 H12 CONECT C5 3 C4 C6 H13 CONECT C6 3 C5 C7 H14 CONECT C7 3 C2 C6 H15 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 C1 CONECT H8 1 C1A CONECT H9 1 C1A CONECT H10 1 C1A CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C7 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 07O 32 HETNAM 07O S-[(2S)-2-phenylpropanoyl]-L-cysteine FORMUL 07O C12 H15 N1 O3 S1 RESIDUE 07P 171 CONECT CCL 4 CCK H1 H2 H3 CONECT CCK 4 CCL CCJ H4 H5 CONECT CCJ 4 CCK CCI H6 H7 CONECT CCI 4 CCJ CCH H8 H9 CONECT CCH 4 CCI CCG H10 H11 CONECT CCG 4 CCH CCF H12 H13 CONECT CCF 4 CCG CCE H14 H15 CONECT CCE 4 CCF CCD H16 H17 CONECT CCD 4 CCE CCC H18 H19 CONECT CCC 4 CCD CCB H20 H21 CONECT CCB 4 CCC CCA CBZ H22 CONECT CCA 4 CCB CBZ H23 H24 CONECT CBZ 4 CCB CCA CBY H25 CONECT CBY 4 CBZ CAH H26 H27 CONECT CAH 4 CBY CAI H28 H29 CONECT CAI 4 CAH CAJ H30 H31 CONECT CAJ 4 CAI CAF H32 H33 CONECT CAF 4 CAJ CAE H34 H35 CONECT CAE 4 CAF CAD H36 H37 CONECT CAD 4 CAE CAC H38 H39 CONECT CAC 4 CAD OAG CAB H40 CONECT OAG 2 CAC H41 CONECT CAB 4 CAC CAA NAW H42 CONECT CAA 4 CAB O1 H43 H44 CONECT O1 2 CAA C1 CONECT C1 4 O1 O5 C2 H45 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H46 CONECT C6 4 C5 O6 H47 H48 CONECT O6 2 C6 H49 CONECT C4 4 C5 O4 C3 H50 CONECT O4 2 C4 H51 CONECT C3 4 C4 O3 C2 H52 CONECT O3 2 C3 H53 CONECT C2 4 C1 C3 O2 H54 CONECT O2 2 C2 H55 CONECT NAW 3 CAB CAX H56 CONECT CAX 3 NAW OAY CAZ CONECT OAY 1 CAX CONECT CAZ 4 CAX CBA H57 H58 CONECT CBA 4 CAZ CBB H59 H60 CONECT CBB 4 CBA CBC H61 H62 CONECT CBC 4 CBB CBD H63 H64 CONECT CBD 4 CBC CBE H65 H66 CONECT CBE 4 CBD CBF H67 H68 CONECT CBF 4 CBE CBG H69 H70 CONECT CBG 4 CBF CBH H71 H72 CONECT CBH 4 CBG CBI H73 H74 CONECT CBI 4 CBH CBJ H75 H76 CONECT CBJ 4 CBI CBK H77 H78 CONECT CBK 4 CBJ CBL H79 H80 CONECT CBL 4 CBK CBM H81 H82 CONECT CBM 4 CBL CBN H83 H84 CONECT CBN 4 CBM CBO H85 H86 CONECT CBO 4 CBN CBP H87 H88 CONECT CBP 4 CBO CBQ H89 H90 CONECT CBQ 4 CBP CBR H91 H92 CONECT CBR 4 CBQ CBS H93 H94 CONECT CBS 4 CBR CBT H95 H96 CONECT CBT 4 CBS CBU H97 H98 CONECT CBU 4 CBT CBV H99 H100 CONECT CBV 4 CBU CBW H101 H102 CONECT CBW 4 CBV CBX H103 H104 CONECT CBX 4 CBW H105 H106 H107 CONECT H1 1 CCL CONECT H2 1 CCL CONECT H3 1 CCL CONECT H4 1 CCK CONECT H5 1 CCK CONECT H6 1 CCJ CONECT H7 1 CCJ CONECT H8 1 CCI CONECT H9 1 CCI CONECT H10 1 CCH CONECT H11 1 CCH CONECT H12 1 CCG CONECT H13 1 CCG CONECT H14 1 CCF CONECT H15 1 CCF CONECT H16 1 CCE CONECT H17 1 CCE CONECT H18 1 CCD CONECT H19 1 CCD CONECT H20 1 CCC CONECT H21 1 CCC CONECT H22 1 CCB CONECT H23 1 CCA CONECT H24 1 CCA CONECT H25 1 CBZ CONECT H26 1 CBY CONECT H27 1 CBY CONECT H28 1 CAH CONECT H29 1 CAH CONECT H30 1 CAI CONECT H31 1 CAI CONECT H32 1 CAJ CONECT H33 1 CAJ CONECT H34 1 CAF CONECT H35 1 CAF CONECT H36 1 CAE CONECT H37 1 CAE CONECT H38 1 CAD CONECT H39 1 CAD CONECT H40 1 CAC CONECT H41 1 OAG CONECT H42 1 CAB CONECT H43 1 CAA CONECT H44 1 CAA CONECT H45 1 C1 CONECT H46 1 C5 CONECT H47 1 C6 CONECT H48 1 C6 CONECT H49 1 O6 CONECT H50 1 C4 CONECT H51 1 O4 CONECT H52 1 C3 CONECT H53 1 O3 CONECT H54 1 C2 CONECT H55 1 O2 CONECT H56 1 NAW CONECT H57 1 CAZ CONECT H58 1 CAZ CONECT H59 1 CBA CONECT H60 1 CBA CONECT H61 1 CBB CONECT H62 1 CBB CONECT H63 1 CBC CONECT H64 1 CBC CONECT H65 1 CBD CONECT H66 1 CBD CONECT H67 1 CBE CONECT H68 1 CBE CONECT H69 1 CBF CONECT H70 1 CBF CONECT H71 1 CBG CONECT H72 1 CBG CONECT H73 1 CBH CONECT H74 1 CBH CONECT H75 1 CBI CONECT H76 1 CBI CONECT H77 1 CBJ CONECT H78 1 CBJ CONECT H79 1 CBK CONECT H80 1 CBK CONECT H81 1 CBL CONECT H82 1 CBL CONECT H83 1 CBM CONECT H84 1 CBM CONECT H85 1 CBN CONECT H86 1 CBN CONECT H87 1 CBO CONECT H88 1 CBO CONECT H89 1 CBP CONECT H90 1 CBP CONECT H91 1 CBQ CONECT H92 1 CBQ CONECT H93 1 CBR CONECT H94 1 CBR CONECT H95 1 CBS CONECT H96 1 CBS CONECT H97 1 CBT CONECT H98 1 CBT CONECT H99 1 CBU CONECT H100 1 CBU CONECT H101 1 CBV CONECT H102 1 CBV CONECT H103 1 CBW CONECT H104 1 CBW CONECT H105 1 CBX CONECT H106 1 CBX CONECT H107 1 CBX END HET 07P 171 HETSYN 07P SMC124 HETNAM 07P N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-g HETNAM 2 07P alactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide FORMUL 07P C55 H107 N1 O8 RESIDUE 07Q 43 CONECT O01 1 C02 CONECT C02 3 O01 N03 N14 CONECT N03 3 C02 C04 H1 CONECT C04 4 N03 C05 C06 H2 CONECT C05 4 C04 H3 H4 H5 CONECT C06 3 C04 C07 C13 CONECT C07 3 C06 C08 H6 CONECT C08 3 C07 C09 H7 CONECT C09 3 C08 C10 H8 CONECT C10 3 C09 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H9 H10 H11 CONECT C13 3 C06 C10 H12 CONECT N14 3 C02 C15 H13 CONECT C15 3 N14 N16 S25 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 C24 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 N21 H15 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H16 CONECT C23 3 C18 C22 H17 CONECT C24 3 C17 S25 H18 CONECT S25 2 C15 C24 CONECT H1 1 N03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C05 CONECT H5 1 C05 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 N14 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 END HET 07Q 43 HETNAM 07Q 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3 HETNAM 2 07Q -thiazol-2-yl)urea FORMUL 07Q C18 H18 N4 O2 S1 RESIDUE 07R 37 CONECT O01 1 C02 CONECT C02 3 O01 N03 N12 CONECT N03 3 C02 C04 H1 CONECT C04 4 N03 C05 H2 H3 CONECT C05 3 C04 C06 C11 CONECT C06 3 C05 C07 H4 CONECT C07 3 C06 O08 C09 CONECT O08 2 C07 H5 CONECT C09 3 C07 C10 H6 CONECT C10 3 C09 C11 H7 CONECT C11 3 C05 C10 H8 CONECT N12 3 C02 C13 H9 CONECT C13 3 N12 N14 S23 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C22 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H10 CONECT C18 3 C17 N19 H11 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H12 CONECT C21 3 C16 C20 H13 CONECT C22 3 C15 S23 H14 CONECT S23 2 C13 C22 CONECT H1 1 N03 CONECT H2 1 C04 CONECT H3 1 C04 CONECT H4 1 C06 CONECT H5 1 O08 CONECT H6 1 C09 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 N12 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C22 END HET 07R 37 HETNAM 07R 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiaz HETNAM 2 07R ol-2-yl)urea FORMUL 07R C16 H14 N4 O2 S1 RESIDUE 07S 60 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N6 H4 CONECT N6 2 C1 C5 CONECT C11 3 C4 S12 C15 CONECT S12 2 C11 C13 CONECT C13 3 S12 N14 N16 CONECT N14 2 C13 C15 CONECT C15 3 C11 N14 H5 CONECT N16 3 C13 C17 H6 CONECT C17 3 N16 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H7 CONECT C20 3 C19 C21 H8 CONECT C21 3 C20 C22 N26 CONECT C22 3 C17 C21 H9 CONECT N26 3 C21 C27 C31 CONECT C27 4 N26 C28 H10 H11 CONECT C28 4 C27 N29 H12 H13 CONECT N29 3 C28 C30 C40 CONECT C30 4 N29 C31 H15 H16 CONECT C31 4 N26 C30 H17 H18 CONECT C40 4 N29 C41 H19 H20 CONECT C41 3 C40 N44 O58 CONECT N44 3 C41 C45 C49 CONECT C45 4 N44 C46 H21 H22 CONECT C46 4 C45 O47 H23 H24 CONECT O47 2 C46 C48 CONECT C48 4 O47 C49 H25 H26 CONECT C49 4 N44 C48 H27 H28 CONECT O58 1 C41 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C15 CONECT H6 1 N16 CONECT H7 1 C19 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C31 CONECT H18 1 C31 CONECT H19 1 C40 CONECT H20 1 C40 CONECT H21 1 C45 CONECT H22 1 C45 CONECT H23 1 C46 CONECT H24 1 C46 CONECT H25 1 C48 CONECT H26 1 C48 CONECT H27 1 C49 CONECT H28 1 C49 END HET 07S 60 HETNAM 07S 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiaz HETNAM 2 07S ol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone FORMUL 07S C23 H27 N7 O2 S1 RESIDUE 07T 41 CONECT OAD 1 CAR CONECT CAR 3 OAD CAV NAX CONECT CAV 3 CAR NAW CAS CONECT NAW 3 CAV CAA CAT CONECT CAA 4 NAW H1 H2 H3 CONECT CAT 3 NAW CAK CAU CONECT CAK 3 CAT CAQ H4 CONECT CAQ 3 CAK SAY SAN CONECT SAY 3 CAQ CAB OAE CONECT CAB 4 SAY H5 H6 H7 CONECT OAE 1 SAY CONECT SAN 2 CAQ CAU CONECT CAU 3 CAT SAN CAS CONECT CAS 3 CAV CAU CAJ CONECT CAJ 3 CAS NAM H9 CONECT NAM 2 CAJ NAX CONECT NAX 3 CAR NAM CAL CONECT CAL 4 NAX CAP H10 H11 CONECT CAP 3 CAL CAI CAH CONECT CAI 3 CAP CAO H12 CONECT CAH 3 CAP CAF H13 CONECT CAF 3 CAH CAG H14 CONECT CAG 3 CAF CAO H15 CONECT CAO 3 CAI CAG NAC CONECT NAC 3 CAO H16 H17 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H9 1 CAJ CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAI CONECT H13 1 CAH CONECT H14 1 CAF CONECT H15 1 CAG CONECT H16 1 NAC CONECT H17 1 NAC END HET 07T 41 HETNAM 07T 6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro HETNAM 2 07T -5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one FORMUL 07T C17 H16 N4 O2 S2 RESIDUE 07U 41 CONECT N1 3 C3 C18 H1 CONECT C6 4 C10 C3 N7 C14 CONECT C10 4 C6 H2 H3 H4 CONECT C20 3 C21 N19 C32 CONECT C21 3 C20 C23 H5 CONECT C24 3 C23 N26 H6 CONECT C3 4 N1 C6 H7 H8 CONECT N7 3 C6 H9 H10 CONECT C14 4 C6 H12 H13 H14 CONECT C18 3 N1 N19 C31 CONECT N19 2 C20 C18 CONECT C23 3 C21 C24 C31 CONECT N26 2 C24 C27 CONECT C27 3 N26 C29 H15 CONECT C29 3 C27 C31 H16 CONECT C31 3 C18 C23 C29 CONECT C32 3 C20 C33 C40 CONECT C33 3 C32 C35 H17 CONECT C35 3 C33 N37 H18 CONECT N37 2 C35 C38 CONECT C38 3 N37 C40 H19 CONECT C40 3 C32 C38 H20 CONECT H1 1 N1 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C21 CONECT H6 1 C24 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 N7 CONECT H10 1 N7 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C27 CONECT H16 1 C29 CONECT H17 1 C33 CONECT H18 1 C35 CONECT H19 1 C38 CONECT H20 1 C40 END HET 07U 41 HETNAM 07U 2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]p HETNAM 2 07U ropane-1,2-diamine FORMUL 07U C17 H19 N5 RESIDUE 07V 25 CONECT CAG 4 CAJ CAK H1 H2 CONECT CAJ 3 CAG OAD CAI CONECT OAD 1 CAJ CONECT CAI 3 CAJ CAC CAE CONECT CAC 4 CAI H3 H4 H5 CONECT CAE 3 CAI CAF H6 CONECT CAF 4 CAE CAK H7 H8 CONECT CAK 4 CAG CAF CAH H9 CONECT CAH 3 CAK CAB CAA CONECT CAB 4 CAH H10 H11 H12 CONECT CAA 3 CAH H13 H14 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 CAC CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAF CONECT H9 1 CAK CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAA CONECT H14 1 CAA END HET 07V 25 HETSYN 07V R-carvone HETNAM 07V (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one FORMUL 07V C10 H14 O1 RESIDUE 07Z 36 CONECT C1 3 N2 C17 C21 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 S7 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N8 CONECT C6 3 C5 S7 C9 CONECT S7 2 C3 C6 CONECT N8 3 C5 HN8 HN8A CONECT C9 3 C6 C10 O16 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 C10 N14 H15 CONECT O16 1 C9 CONECT C17 3 C1 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C1 C20 H21 CONECT C22 3 C19 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 HO24 CONECT HN2 1 N2 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO24 1 O24 END HET 07Z 36 HETNAM 07Z 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]a HETNAM 2 07Z mino}benzoic acid FORMUL 07Z C16 H12 N4 O3 S1 RESIDUE 082 56 CONECT C11 3 C10 C12 H1 CONECT C10 3 C11 C13 H2 CONECT C21 3 C20 C22 H3 CONECT C2 3 C3 C1 H4 CONECT C20 3 C21 C19 H5 CONECT C22 3 C21 C17 H6 CONECT C12 3 C11 C8 H7 CONECT C13 3 C10 C7 H8 CONECT C3 3 C2 C4 H9 CONECT C18 3 C19 C17 H10 CONECT C5 3 C6 C4 H11 CONECT C1 3 C2 C6 C14 CONECT C19 3 C20 C18 C23 CONECT C17 3 C22 C18 C16 CONECT C8 3 C12 C7 N1 CONECT C7 3 C13 C8 N2 CONECT C6 3 C5 C1 O2 CONECT C4 3 C3 C5 O3 CONECT C14 3 C1 N3 N1 CONECT C24 3 C23 N4 O6 CONECT C25 3 N4 O5 O4 CONECT C9 3 N1 N2 O1 CONECT C23 4 C19 C24 C26 O4 CONECT C26 4 C23 H12 H13 H14 CONECT C15 4 O3 H15 H16 H17 CONECT C16 4 C17 N2 H18 H19 CONECT N3 2 C14 O2 CONECT N4 3 C24 C25 H20 CONECT N1 3 C8 C14 C9 CONECT N2 3 C7 C9 C16 CONECT O6 1 C24 CONECT O5 1 C25 CONECT O1 1 C9 CONECT O2 2 C6 N3 CONECT O4 2 C25 C23 CONECT O3 2 C4 C15 CONECT H1 1 C11 CONECT H2 1 C10 CONECT H3 1 C21 CONECT H4 1 C2 CONECT H5 1 C20 CONECT H6 1 C22 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C3 CONECT H10 1 C18 CONECT H11 1 C5 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 N4 END HET 082 56 HETNAM 082 (5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3 HETNAM 2 082 -dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1 HETNAM 3 082 ,3-oxazolidine-2,4-dione FORMUL 082 C26 H20 N4 O6 RESIDUE 083 45 CONECT N2 3 C7 H21N H22N CONECT C7 3 N2 C6 N3 CONECT C6 3 C7 N1 N6 CONECT N1 2 C6 C4 CONECT C4 3 N1 C5 C3 CONECT C5 4 C4 H51C H52C H53C CONECT C3 3 C4 C2 H3 CONECT N6 2 C6 C2 CONECT C2 3 C3 N6 C1 CONECT C1 4 C2 H11C H12C H13C CONECT N3 2 C7 C8 CONECT C8 3 N3 C21 N4 CONECT C21 3 C8 C20 C16 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C21 C17 C15 CONECT C15 3 C16 C9 H15 CONECT C9 3 C15 N4 C10 CONECT N4 2 C8 C9 CONECT C10 3 C9 N5 C11 CONECT N5 2 C10 C14 CONECT C14 3 N5 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H3 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET 083 45 HETNAM 083 4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimid HETNAM 2 083 ine-2-carboximidamide FORMUL 083 C21 H18 N6 RESIDUE 084 66 CONECT C50 4 C49 H501 H502 H503 CONECT C49 4 C50 N48 C54 H49 CONECT N48 3 C49 C40 H48 CONECT C40 3 N48 N39 N41 CONECT N39 2 C40 C38 CONECT C38 3 N39 C37 H38 CONECT C37 3 C38 C12 H37 CONECT C12 3 C37 N41 C1 CONECT N41 2 C40 C12 CONECT C1 3 C12 C5 N2 CONECT C5 3 C1 N4 C11 CONECT N4 2 C5 C3 CONECT C3 3 N4 C10 N2 CONECT C10 4 C3 C13 C17 H10 CONECT C13 4 C10 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C10 C16 H171 H172 CONECT N2 3 C1 C3 C6 CONECT C6 4 N2 H61 H62 H63 CONECT C11 3 C5 C28 C32 CONECT C28 3 C11 C29 H28 CONECT C29 3 C28 C30 C44 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C11 C31 H32 CONECT C44 4 C29 F45 F46 F47 CONECT F45 1 C44 CONECT F46 1 C44 CONECT F47 1 C44 CONECT C54 3 C49 C60 C56 CONECT C60 3 C54 C59 H60 CONECT C59 3 C60 C58 H59 CONECT C58 3 C59 C57 H58 CONECT C57 3 C58 C56 H57 CONECT C56 3 C54 C57 H56 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H49 1 C49 CONECT H48 1 N48 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H58 1 C58 CONECT H57 1 C57 CONECT H56 1 C56 END HET 084 66 HETNAM 084 4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL- HETNAM 2 084 4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDIN HETNAM 3 084 E FORMUL 084 C28 H29 F3 N6 RESIDUE 085 45 CONECT CAM 3 CAZ CAW H1 CONECT CAZ 3 CAM OAS CAY CONECT OAS 2 CAZ CAN CONECT CAN 4 OAS OAR H2 H17 CONECT OAR 2 CAN CAY CONECT CAY 3 CAZ OAR CAL CONECT CAL 3 CAY CAK H3 CONECT CAK 3 CAL CAW H4 CONECT CAW 3 CAM CAK CBB CONECT CBB 3 CAW NAP CBC CONECT NAP 3 CBB CBA H5 CONECT CBA 3 NAP CAV NAQ CONECT CAV 3 CBA CAJ CAI CONECT CAJ 3 CAV CAH H6 CONECT CAH 3 CAJ CAU H7 CONECT CAI 3 CAV CAG H8 CONECT CAG 3 CAI CAU H9 CONECT CAU 3 CAH CAG CAT CONECT CAT 3 CAU OAB NAA CONECT OAB 1 CAT CONECT NAA 3 CAT H10 H11 CONECT NAQ 2 CBA CBC CONECT CBC 3 CBB NAQ CAX CONECT CAX 3 CBC CAF NAO CONECT CAF 3 CAX CAD H13 CONECT CAD 3 CAF CAC H14 CONECT CAC 3 CAD CAE H15 CONECT CAE 3 CAC NAO H16 CONECT NAO 2 CAX CAE CONECT H1 1 CAM CONECT H2 1 CAN CONECT H3 1 CAL CONECT H4 1 CAK CONECT H5 1 NAP CONECT H6 1 CAJ CONECT H7 1 CAH CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 NAA CONECT H11 1 NAA CONECT H13 1 CAF CONECT H14 1 CAD CONECT H15 1 CAC CONECT H16 1 CAE CONECT H17 1 CAN END HET 085 45 HETSYN 085 SB431542 HETNAM 085 4-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazo HETNAM 2 085 l-2-yl]benzamide FORMUL 085 C22 H16 N4 O3 RESIDUE 087 45 CONECT C1 4 C2 H1 H1A H1B CONECT CL1 1 C21 CONECT C2 3 C1 C3 N6 CONECT CL2 1 C4 CONECT C3 3 C2 CL3 C4 CONECT CL3 1 C3 CONECT C4 3 CL2 C3 C5 CONECT C5 3 C4 N6 C8 CONECT N6 3 C2 C5 HN6 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 4 N10 C12 C16 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C11 C15 H16 H16A CONECT C17 3 N14 C18 N22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 CL1 C20 N22 CONECT N22 2 C17 C21 CONECT C24 3 C19 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 HN26 HN2A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN26 1 N26 CONECT HN2A 1 N26 CONECT HN6 1 N6 END HET 087 45 HETNAM 087 2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)c HETNAM 2 087 arbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide FORMUL 087 C17 H18 Cl3 N5 O2 RESIDUE 088 61 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C2 O5 C8 CONECT O5 2 C4 N6 CONECT N6 2 O5 C7 CONECT C7 3 N6 C8 C30 CONECT C8 3 C4 C7 C9 CONECT C9 4 C8 O10 H9 H9A CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 C29 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 C28 CONECT N15 3 C14 C16 C26 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 3 C17 C21 H22 CONECT C23 3 C21 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT C26 3 N15 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C14 C27 C29 CONECT C29 3 C11 C28 H29 CONECT C30 3 C7 C31 C36 CONECT C31 3 C30 CL32 C33 CONECT CL32 1 C31 CONECT C33 3 C31 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C30 C35 CL37 CONECT CL37 1 C36 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HO24 1 O24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 088 61 HETNAM 088 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazo HETNAM 2 088 l-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid FORMUL 088 C29 H24 Cl2 N2 O4 RESIDUE 08B 43 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 N6 CONECT C3 3 C2 C4 BR CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C8 CONECT N6 3 C2 C5 H5 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H6 CONECT C11 4 N10 C12 C16 H7 CONECT C12 4 C11 C13 H8 H9 CONECT C13 4 C12 N14 H10 H11 CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H12 H13 CONECT C16 4 C11 C15 H14 H15 CONECT C17 3 N14 C18 N22 CONECT C18 3 C17 C19 N23 CONECT C19 3 C18 C20 H16 CONECT C20 3 C19 C21 H17 CONECT C21 3 C20 N22 H18 CONECT N22 2 C17 C21 CONECT N23 3 C18 O24 O25 CONECT O24 1 N23 CONECT O25 1 N23 CONECT BR 1 C3 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 N6 CONECT H6 1 N10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 END HET 08B 43 HETNAM 08B 4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4- HETNAM 2 08B yl]-1H-pyrrole-2-carboxamide FORMUL 08B C16 H18 Br1 N5 O3 RESIDUE 08C 31 CONECT O1 1 C13 CONECT C13 3 O1 N1 C8 CONECT N1 3 C13 C6 H1 CONECT C6 3 N1 C3 N CONECT C3 3 C6 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C H5 CONECT C 3 C5 O C1 CONECT O 2 C CAA CONECT C1 3 C C2 HA CONECT C2 3 C3 C1 H2 CONECT N 2 C6 C7 CONECT C7 3 N C8 C12 CONECT C8 3 C13 C7 C9 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT CAA 4 O HAA1 HAA2 HAA3 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HA 1 C1 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 END HET 08C 31 HETNAM 08C 2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one FORMUL 08C C15 H12 N2 O2 RESIDUE 08D 28 CONECT O12 1 S10 CONECT S10 4 O12 O11 C4 N13 CONECT O11 1 S10 CONECT C4 3 S10 C3 C5 CONECT C3 3 C4 C2 H1 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 H4 CONECT C1 3 C2 C6 N7 CONECT N7 3 C1 H5 H6 CONECT N13 3 S10 C15 H7 CONECT C15 3 N13 N19 C16 CONECT N19 2 C15 O18 CONECT O18 2 N19 C17 CONECT C17 3 O18 C16 C20 CONECT C16 3 C15 C17 H8 CONECT C20 4 C17 H9 H10 H11 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N7 CONECT H6 1 N7 CONECT H7 1 N13 CONECT H8 1 C16 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C20 END HET 08D 28 HETSYN 08D 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide, HETSYN 2 08D SMX, SMZ HETNAM 08D Sulfamethoxazole FORMUL 08D C10 H11 N3 O3 S1 RESIDUE 08E 43 CONECT C10 3 C9 C5 H1 CONECT C9 3 C10 C3 H2 CONECT C21 3 C22 C20 H3 CONECT C2 3 C4 C3 H4 CONECT C25 3 C20 C24 H5 CONECT C22 3 C21 N23 H6 CONECT C4 3 C2 C8 C5 CONECT C8 3 C4 C7 C1 CONECT C20 3 C21 C25 C12 CONECT C5 3 C10 C4 N6 CONECT C3 3 C9 C2 CL2 CONECT C7 3 C8 C11 N6 CONECT C24 3 C25 N23 N27 CONECT C18 3 C17 C19 H7 CONECT C17 3 C18 C1 H8 CONECT C19 3 C18 N16 H9 CONECT C1 3 C8 C17 C15 CONECT C15 3 C1 N16 O28 CONECT C11 3 C7 O13 O14 CONECT C12 4 C20 N6 H11 H12 CONECT N23 2 C22 C24 CONECT N6 3 C5 C7 C12 CONECT N16 3 C19 C15 H10 CONECT N27 3 C24 H13 H14 CONECT O28 1 C15 CONECT O13 1 C11 CONECT O14 2 C11 H15 CONECT CL2 1 C3 CONECT H1 1 C10 CONECT H2 1 C9 CONECT H3 1 C21 CONECT H4 1 C2 CONECT H5 1 C25 CONECT H6 1 C22 CONECT H7 1 C18 CONECT H8 1 C17 CONECT H9 1 C19 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 N27 CONECT H14 1 N27 CONECT H15 1 O14 CONECT H10 1 N16 END HET 08E 43 HETNAM 08E 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-d HETNAM 2 08E ihydropyridin-3-yl)-1H-indole-2-carboxylic acid FORMUL 08E C20 H15 Cl1 N4 O3 RESIDUE 08F 65 CONECT S1 4 O1 O2 N6 C27 CONECT O1 1 S1 CONECT O2 1 S1 CONECT S2 4 O3 O4 N3 C16 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C1 3 C7 C12 C15 CONECT C2 3 C3 C4 H2 CONECT C3 3 C2 C8 CL1 CONECT C4 3 C2 C5 C7 CONECT C5 3 C4 N1 C9 CONECT N1 3 C5 C6 C11 CONECT C6 3 N1 C7 C10 CONECT C7 3 C1 C4 C6 CONECT C8 3 C3 C9 H3 CONECT C9 3 C5 C8 H4 CONECT C10 3 C6 O5 N3 CONECT C11 4 N1 C17 H5 H6 CONECT O5 1 C10 CONECT C12 3 C1 N2 O6 CONECT N2 3 C12 C13 H1 CONECT C13 3 N2 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C1 C14 H9 CONECT O6 1 C12 CONECT N3 3 S2 C10 H10 CONECT C16 3 S2 C22 C26 CONECT C17 3 C11 C18 C21 CONECT C18 3 C17 C19 H11 CONECT C19 3 C18 N4 H12 CONECT N4 2 C19 C20 CONECT C20 3 N4 C21 N5 CONECT C21 3 C17 C20 H13 CONECT N5 3 C20 H14 H15 CONECT CL1 1 C3 CONECT C22 3 C16 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 N6 CONECT C26 3 C16 C25 H19 CONECT N6 3 S1 C25 H20 CONECT C27 4 S1 H21 H22 H23 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 N3 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C21 CONECT H14 1 N5 CONECT H15 1 N5 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C26 CONECT H20 1 N6 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H1 1 N2 END HET 08F 65 HETNAM 08F 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methyl HETNAM 2 08F sulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyr HETNAM 3 08F idin-3-yl)-1H-indole-2-carboxamide FORMUL 08F C27 H23 Cl1 N6 O6 S2 RESIDUE 08H 35 CONECT CAS 3 CAJ CAU CAO CONECT CAJ 3 CAS CAP H1 CONECT CAP 3 CAJ CLAB CAH CONECT CLAB 1 CAP CONECT CAH 3 CAP CAI H2 CONECT CAI 3 CAH CAU H3 CONECT CAU 3 CAS CAI NAV CONECT NAV 3 CAU CAR CAT CONECT CAR 3 NAV CAA NAM CONECT CAA 4 CAR H4 H5 H6 CONECT NAM 2 CAR NAN CONECT NAN 2 NAM CAT CONECT CAT 3 NAV NAN CAK CONECT CAK 4 CAT NAL H7 H8 CONECT NAL 2 CAK CAO CONECT CAO 3 CAS NAL CAQ CONECT CAQ 3 CAO CAF CAG CONECT CAF 3 CAQ CAD H12 CONECT CAD 3 CAF CAC H13 CONECT CAC 3 CAD CAE H14 CONECT CAE 3 CAC CAG H15 CONECT CAG 3 CAQ CAE H16 CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAK CONECT H8 1 CAK CONECT H12 1 CAF CONECT H13 1 CAD CONECT H14 1 CAC CONECT H15 1 CAE CONECT H16 1 CAG END HET 08H 35 HETSYN 08H ALPRAZOLAM HETNAM 08H 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1, HETNAM 2 08H 4]benzodiazepine FORMUL 08H C17 H13 Cl1 N4 RESIDUE 08J 36 CONECT CAU 3 CAK CAV CAO CONECT CAK 3 CAU CAP H1 CONECT CAP 3 CAK CLAC CAH CONECT CLAC 1 CAP CONECT CAH 3 CAP CAI H2 CONECT CAI 3 CAH CAV H3 CONECT CAV 3 CAU CAI NAW CONECT NAW 3 CAV CAR CAS CONECT CAR 3 NAW CAA NAN CONECT CAA 4 CAR H4 H5 H6 CONECT NAN 2 CAR CAJ CONECT CAJ 3 NAN CAS H7 CONECT CAS 3 NAW CAJ CAL CONECT CAL 4 CAS NAM H8 H9 CONECT NAM 2 CAL CAO CONECT CAO 3 CAU NAM CAT CONECT CAT 3 CAO CAG CAQ CONECT CAG 3 CAT CAE H10 CONECT CAE 3 CAG CAD H11 CONECT CAD 3 CAE CAF H12 CONECT CAF 3 CAD CAQ H13 CONECT CAQ 3 CAT CAF FAB CONECT FAB 1 CAQ CONECT H1 1 CAK CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAJ CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAG CONECT H11 1 CAE CONECT H12 1 CAD CONECT H13 1 CAF END HET 08J 36 HETSYN 08J Midazolam HETNAM 08J 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][ HETNAM 2 08J 1,4]benzodiazepine FORMUL 08J C18 H13 Cl1 F1 N3 RESIDUE 08K 37 CONECT CLA 1 CAP CONECT CAP 3 CLA CAJ CAH CONECT CAJ 3 CAP CAS H1 CONECT CAS 3 CAJ CAO CAU CONECT CAO 3 CAS CAQ NAL CONECT CAQ 3 CAO CAG CAF CONECT CAG 3 CAQ CAE H2 CONECT CAE 3 CAG CAC H3 CONECT CAC 3 CAE CAD H4 CONECT CAD 3 CAC CAF H5 CONECT CAF 3 CAQ CAD H6 CONECT NAL 2 CAO NAK CONECT NAK 3 NAL C23 CAT CONECT C23 4 NAK H7 H8 H9 CONECT CAT 3 NAK NAV NAN CONECT NAV 3 CAT CAR CAU CONECT CAR 3 NAV CAA NAM CONECT CAA 4 CAR H10 H11 H12 CONECT NAM 2 CAR NAN CONECT NAN 2 CAT NAM CONECT CAU 3 CAS NAV CAI CONECT CAI 3 CAU CAH H13 CONECT CAH 3 CAP CAI H14 CONECT H1 1 CAJ CONECT H2 1 CAG CONECT H3 1 CAE CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 CAF CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAI CONECT H14 1 CAH END HET 08K 37 HETNAM 08K 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a HETNAM 2 08K ][1,3,4]benzotriazepine FORMUL 08K C17 H14 Cl1 N5 RESIDUE 08L 98 CONECT C6 3 O7 C8 N5 CONECT O7 1 C6 CONECT C8 3 C6 C9 H4 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H8 CONECT C13 4 N12 C14 C16 H9 CONECT C14 3 C13 O15 N28 CONECT O15 1 C14 CONECT C16 4 C13 C17 H10 H11 CONECT C17 4 C16 C52 C48 H12 CONECT C52 4 C17 C51 H47 H48 CONECT C51 4 C52 C50 H45 H46 CONECT C50 4 C51 C49 H43 H44 CONECT C49 4 C50 C48 H41 H42 CONECT C48 4 C17 C49 H39 H40 CONECT N28 3 C14 C27 H21 CONECT C27 4 N28 C25 C29 H20 CONECT C25 3 C27 O26 N24 CONECT O26 1 C25 CONECT C29 4 C27 C30 H22 H23 CONECT C30 3 C29 C47 C43 CONECT C47 3 C30 C46 H38 CONECT C43 3 C30 C44 H34 CONECT C46 3 C47 C45 H37 CONECT C44 3 C43 C45 H35 CONECT C45 3 C46 C44 H36 CONECT C21 3 O22 C23 N20 CONECT O22 1 C21 CONECT C23 4 C21 N24 C31 H18 CONECT N24 3 C25 C23 H19 CONECT C31 4 C23 C32 H24 H25 CONECT C32 4 C31 C33 H26 H27 CONECT C33 4 C32 N34 H28 H29 CONECT N34 3 C33 C35 H30 CONECT C35 3 N34 O36 C37 CONECT O36 1 C35 CONECT C37 3 C35 N38 C42 CONECT N38 2 C37 C39 CONECT C39 3 N38 C40 H31 CONECT C40 3 C39 N41 H32 CONECT N41 2 C40 C42 CONECT C42 3 C37 N41 H33 CONECT N5 3 C6 C3 H3 CONECT C3 4 N5 C2 C18 H2 CONECT C2 3 C3 O4 O1 CONECT O4 1 C2 CONECT C18 4 C3 C19 H13 H14 CONECT C19 4 C18 N20 H15 H16 CONECT N20 3 C21 C19 H17 CONECT O1 2 C2 H1 CONECT H8 1 N12 CONECT H9 1 C13 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H47 1 C52 CONECT H48 1 C52 CONECT H45 1 C51 CONECT H46 1 C51 CONECT H43 1 C50 CONECT H44 1 C50 CONECT H41 1 C49 CONECT H42 1 C49 CONECT H39 1 C48 CONECT H40 1 C48 CONECT H21 1 N28 CONECT H20 1 C27 CONECT H22 1 C29 CONECT H23 1 C29 CONECT H38 1 C47 CONECT H34 1 C43 CONECT H37 1 C46 CONECT H35 1 C44 CONECT H36 1 C45 CONECT H18 1 C23 CONECT H19 1 N24 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 N34 CONECT H31 1 C39 CONECT H32 1 C40 CONECT H33 1 C42 CONECT H3 1 N5 CONECT H2 1 C3 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 N20 CONECT H1 1 O1 CONECT H4 1 C8 CONECT H6 1 C9 END HET 08L 98 HETNAM 08L (2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9, HETNAM 2 08L 15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl HETNAM 3 08L }-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic HETNAM 4 08L acid FORMUL 08L C36 H46 N8 O8 RESIDUE 08M 31 CONECT C21 3 O22 C23 OXT CONECT O22 1 C21 CONECT C23 4 C21 N24 C31 H18 CONECT N24 3 C23 H19 H2 CONECT C31 4 C23 C32 H24 H25 CONECT C32 4 C31 C33 H26 H27 CONECT C33 4 C32 N34 H28 H29 CONECT N34 3 C33 C35 H30 CONECT C35 3 N34 O36 C37 CONECT O36 1 C35 CONECT C37 3 C35 N38 C42 CONECT N38 2 C37 C39 CONECT C39 3 N38 C40 H31 CONECT C40 3 C39 N41 H32 CONECT N41 2 C40 C42 CONECT C42 3 C37 N41 H33 CONECT H18 1 C23 CONECT H19 1 N24 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 N34 CONECT H31 1 C39 CONECT H32 1 C40 CONECT H33 1 C42 CONECT H2 1 N24 CONECT OXT 2 C21 HXT CONECT HXT 1 OXT END HET 08M 31 HETNAM 08M N~5~-(pyrazin-2-ylcarbonyl)-L-ornithine FORMUL 08M C10 H14 N4 O3 RESIDUE 08P 19 CONECT OAY 2 CAS H1 CONECT CAS 3 OAY OAX CAR CONECT OAX 1 CAS CONECT CAR 3 CAS OAW N CONECT OAW 1 CAR CONECT N 3 CAR CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H2 CONECT CB 4 CA S HB2 HB3 CONECT S 2 CB H3 CONECT H1 1 OAY CONECT H 1 N CONECT HA 1 CA CONECT H2 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT H3 1 S END HET 08P 19 HETSYN 08P N-oxalyl-D-cysteine HETNAM 08P N-(carboxycarbonyl)-D-cysteine FORMUL 08P C5 H7 N1 O5 S1 RESIDUE 08Q 44 CONECT P 4 OP1 O5' N4 OP3 CONECT OP1 1 P CONECT C8' 4 C7' S H1 H2 CONECT C7' 4 C8' N4 H3 H4 CONECT C5' 4 O5' C4' H5 H6 CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' H7 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' C1' H10 H11 CONECT C1' 4 O4' C2' N1 H12 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H13 CONECT C4 3 N3 O4 C5 CONECT N4 3 P C7' H14 CONECT O4 1 C4 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 H15 H16 H17 CONECT C6 3 N1 C5 H18 CONECT S 2 C8' H19 CONECT OP3 2 P HOP3 CONECT H1 1 C8' CONECT H2 1 C8' CONECT H3 1 C7' CONECT H4 1 C7' CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C1' CONECT H13 1 N3 CONECT H14 1 N4 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C6 CONECT H19 1 S CONECT HOP3 1 OP3 END HET 08Q 44 HETNAM 08Q 5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thy HETNAM 2 08Q midine FORMUL 08Q C12 H20 N3 O7 P1 S1 RESIDUE 08R 57 CONECT N02 3 C02 H1 H2 CONECT C02 3 N02 C03 N01 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C07 C05 CONECT C07 4 C04 H4 H5 H6 CONECT C05 3 C04 C06 H7 CONECT N01 2 C02 C06 CONECT C06 3 C05 N01 C08 CONECT C08 4 C06 C3' H8 H9 CONECT C3' 4 C08 C2' C4' H10 CONECT C2' 4 C3' N1' H11 H12 CONECT N1' 3 C2' C5' H13 CONECT C5' 4 N1' C4' H15 H16 CONECT C4' 4 C3' C5' O09 H17 CONECT O09 2 C4' C10 CONECT C10 4 O09 C11 H18 H19 CONECT C11 4 C10 N12 H20 H21 CONECT N12 3 C11 C13 H22 CONECT C13 4 N12 C21 H24 H25 CONECT C21 3 C13 C22 C26 CONECT C22 3 C21 O22 C23 CONECT O22 2 C22 C27 CONECT C27 4 O22 H26 H27 H28 CONECT C26 3 C21 C25 H29 CONECT C25 3 C26 C24 H30 CONECT C24 3 C25 C23 H31 CONECT C23 3 C22 C24 H32 CONECT H1 1 N02 CONECT H2 1 N02 CONECT H3 1 C03 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C05 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C3' CONECT H11 1 C2' CONECT H12 1 C2' CONECT H13 1 N1' CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 C4' CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 N12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C26 CONECT H30 1 C25 CONECT H31 1 C24 CONECT H32 1 C23 END HET 08R 57 HETNAM 08R 6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrroli HETNAM 2 08R din-3-yl]methyl}-4-methylpyridin-2-amine FORMUL 08R C21 H30 N4 O2 RESIDUE 08S 54 CONECT C1 4 C21 H11C H12C H13C CONECT C2 4 C21 H21C H22C H23C CONECT C3 3 C5 C12 H3 CONECT C4 3 C6 C12 H4 CONECT C5 3 C3 C13 H5 CONECT C6 3 C4 C13 H6 CONECT C7 3 C8 C14 H7 CONECT C8 3 C7 C15 H8 CONECT C9 3 C14 C16 H9 CONECT C10 4 C11 C12 H101 H102 CONECT C11 4 C10 N25 H111 H112 CONECT C12 3 C3 C4 C10 CONECT C13 3 C5 C6 S33 CONECT C14 3 C7 C9 F30 CONECT C15 3 C8 C16 C17 CONECT C16 3 C9 C15 S31 CONECT C17 3 C15 C18 CL CONECT C18 3 C17 C22 S31 CONECT C19 3 C21 N23 S32 CONECT C20 3 N24 N26 S32 CONECT C21 4 C1 C2 C19 H21 CONECT C22 3 C18 N25 O27 CONECT N23 2 C19 N24 CONECT N24 2 C20 N23 CONECT N25 3 C11 C22 H25 CONECT N26 3 C20 S33 H26 CONECT O27 1 C22 CONECT O28 1 S33 CONECT O29 1 S33 CONECT F30 1 C14 CONECT S31 2 C16 C18 CONECT S32 2 C19 C20 CONECT S33 4 C13 N26 O28 O29 CONECT CL 1 C17 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21 1 C21 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H25 1 N25 CONECT H26 1 N26 END HET 08S 54 HETNAM 08S 3-CHLORO-6-FLUORO-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIA HETNAM 2 08S ZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]-1-BENZOTHIOPHENE-2-CAR HETNAM 3 08S BOXAMIDE FORMUL 08S C22 H20 Cl1 F1 N4 O3 S3 RESIDUE 08T 45 CONECT PA 4 O5' O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT BE 4 F1 F2 O3B F3 CONECT C5' 4 O5' C4' H1 H2 CONECT O5' 2 PA C5' CONECT C4' 4 C5' O4' C3' H3 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H4 CONECT O3' 2 C3' H5 CONECT C2' 4 C3' O2' C1' H6 CONECT O2' 2 C2' H7 CONECT C1' 4 O4' C2' N9 H8 CONECT N1 2 C2 C6 CONECT O1A 2 PA H9 CONECT O1B 1 PB CONECT F1 1 BE CONECT C2 3 N1 N3 H10 CONECT O2A 1 PA CONECT O2B 2 PB H11 CONECT F2 1 BE CONECT N3 2 C2 C4 CONECT O3A 2 PA PB CONECT O3B 2 PB BE CONECT F3 1 BE CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H12 H13 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H14 CONECT N9 3 C1' C4 C8 CONECT H1 1 C5' CONECT H2 1 C5' CONECT H3 1 C4' CONECT H4 1 C3' CONECT H5 1 O3' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C1' CONECT H9 1 O1A CONECT H10 1 C2 CONECT H11 1 O2B CONECT H12 1 N6 CONECT H13 1 N6 CONECT H14 1 C8 END HET 08T 45 HETNAM 08T [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl HETNAM 2 08T )oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-p HETNAM 3 08T hosphoryl]oxy-tris(fluoranyl)beryllium FORMUL 08T C10 H14 Be1 F3 N5 O10 P2 RESIDUE 08W 43 CONECT O37 1 C36 CONECT C36 3 O37 N38 C33 CONECT N38 3 C36 C40 H1 CONECT C40 4 N38 H2 H3 H4 CONECT C33 3 C36 N32 C34 CONECT N32 2 C33 C30 CONECT C30 3 N32 N29 H5 CONECT C34 3 C33 N29 H6 CONECT N29 3 C30 C34 C6 CONECT C6 3 N29 C7 C5 CONECT C7 3 C6 C9 H7 CONECT C9 3 C7 C17 C10 CONECT C17 3 C9 O18 N16 CONECT O18 1 C17 CONECT N16 3 C17 N19 C15 CONECT N19 3 N16 S21 H8 CONECT S21 4 N19 O23 C24 O22 CONECT O23 1 S21 CONECT C24 4 S21 H9 H10 H11 CONECT O22 1 S21 CONECT C15 3 N16 O28 N13 CONECT O28 1 C15 CONECT N13 3 C15 C10 H12 CONECT C10 3 C9 N13 C11 CONECT C11 3 C10 C5 H13 CONECT C5 3 C6 C11 C2 CONECT C2 4 C5 F1 F3 F4 CONECT F1 1 C2 CONECT F3 1 C2 CONECT F4 1 C2 CONECT H1 1 N38 CONECT H2 1 C40 CONECT H3 1 C40 CONECT H4 1 C40 CONECT H5 1 C30 CONECT H6 1 C34 CONECT H7 1 C7 CONECT H8 1 N19 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 N13 CONECT H13 1 C11 END HET 08W 43 HETNAM 08W N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trif HETNAM 2 08W luoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imid HETNAM 3 08W azole-4-carboxamide FORMUL 08W C15 H13 F3 N6 O5 S1 RESIDUE 08X 103 CONECT C26 3 O27 C28 N25 CONECT O27 1 C26 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 O31 N32 CONECT O31 1 C30 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 3 C04 C08 H107 CONECT C08 3 C07 C09 H108 CONECT C09 4 C08 C10 H109 H209 CONECT C10 4 C09 C11 N32 H10 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N32 3 C30 C10 HN32 CONECT N13 3 C11 C14 HN13 CONECT C14 4 N13 C15 C48 H14 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT C48 4 C14 C49 H148 H248 CONECT C49 4 C48 C50 C54 H49 CONECT C50 4 C49 C51 H150 H250 CONECT C51 4 C50 C52 H151 H251 CONECT C52 4 C51 C53 H152 H252 CONECT C53 4 C52 C54 H153 H253 CONECT C54 4 C49 C53 H154 H254 CONECT C19 3 O20 C18 N21 CONECT O20 1 C19 CONECT C18 4 C19 N17 C36 H18 CONECT N17 3 C15 C18 HN17 CONECT C36 4 C18 C37 H136 H236 CONECT C37 4 C36 C38 H137 H237 CONECT C38 4 C37 N39 H138 H238 CONECT N39 3 C38 C40 HN39 CONECT C40 3 N39 O41 C42 CONECT O41 1 C40 CONECT C42 3 C40 N47 C43 CONECT N47 2 C42 C46 CONECT C46 3 N47 C45 H46 CONECT C45 3 C46 N44 H45 CONECT N44 2 C45 C43 CONECT C43 3 C42 N44 H43 CONECT N25 3 C26 C24 HN25 CONECT C24 4 N25 C33 C23 H24 CONECT C33 3 C24 O34 N35 CONECT O34 1 C33 CONECT C23 4 C24 C22 H123 H223 CONECT C22 4 C23 N21 H122 H222 CONECT N21 3 C19 C22 HN21 CONECT N35 3 C33 H135 H235 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H109 1 C09 CONECT H209 1 C09 CONECT H10 1 C10 CONECT HN32 1 N32 CONECT H107 1 C07 CONECT H108 1 C08 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H148 1 C48 CONECT H248 1 C48 CONECT H49 1 C49 CONECT H150 1 C50 CONECT H250 1 C50 CONECT H151 1 C51 CONECT H251 1 C51 CONECT H152 1 C52 CONECT H252 1 C52 CONECT H153 1 C53 CONECT H253 1 C53 CONECT H154 1 C54 CONECT H254 1 C54 CONECT H18 1 C18 CONECT HN17 1 N17 CONECT H136 1 C36 CONECT H236 1 C36 CONECT H137 1 C37 CONECT H237 1 C37 CONECT H138 1 C38 CONECT H238 1 C38 CONECT HN39 1 N39 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H43 1 C43 CONECT HN25 1 N25 CONECT H24 1 C24 CONECT H123 1 C23 CONECT H223 1 C23 CONECT H122 1 C22 CONECT H222 1 C22 CONECT HN21 1 N21 CONECT H135 1 N35 CONECT H235 1 N35 END HET 08X 103 HETNAM 08X (2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pen HETNAM 2 08X taoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcar HETNAM 3 08X bonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16 HETNAM 4 08X -ene-13-carboxamide FORMUL 08X C38 H49 N9 O7 RESIDUE 08Y 83 CONECT O5 1 C15 CONECT C15 3 O5 C16 N3 CONECT C16 4 C15 C18 C22 H1 CONECT C18 4 C16 N4 H2 H3 CONECT N4 3 C18 C27 C17 CONECT C27 4 N4 H5 H6 H7 CONECT C22 3 C16 C21 H8 CONECT C21 3 C22 C24 C17 CONECT C24 3 C21 C30 C26 CONECT C30 3 C24 C32 H9 CONECT C32 3 C30 C31 H10 CONECT C31 3 C32 C28 H11 CONECT C28 3 C31 C26 N5 CONECT C26 3 C24 C28 C25 CONECT C25 3 C26 C23 C29 CONECT C23 4 C25 C17 H12 H13 CONECT C17 4 N4 C21 C23 H14 CONECT C29 3 C25 N5 BR CONECT N5 3 C28 C29 H15 CONECT BR 1 C29 CONECT N3 3 C15 C5 H16 CONECT C5 4 N3 O1 C11 C8 CONECT O1 2 C5 C2 CONECT C11 4 C5 C14 C13 H17 CONECT C14 4 C11 H18 H19 H20 CONECT C13 4 C11 H21 H22 H23 CONECT C8 3 C5 O3 N1 CONECT O3 1 C8 CONECT N1 3 C8 C3 C2 CONECT C3 4 N1 C10 C9 H24 CONECT C10 4 C3 C12 H25 H26 CONECT C12 4 C10 C20 C19 H27 CONECT C20 4 C12 H28 H29 H30 CONECT C19 4 C12 H31 H32 H33 CONECT C9 3 C3 O4 N2 CONECT O4 1 C9 CONECT N2 3 C9 C6 C1 CONECT C6 4 N2 C7 H34 H35 CONECT C7 4 C6 C4 H36 H37 CONECT C4 4 C7 C1 H38 H39 CONECT C1 4 N2 C4 C2 H40 CONECT C2 4 O1 N1 C1 O2 CONECT O2 2 C2 H41 CONECT H1 1 C16 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C22 CONECT H9 1 C30 CONECT H10 1 C32 CONECT H11 1 C31 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C17 CONECT H15 1 N5 CONECT H16 1 N3 CONECT H17 1 C11 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C3 CONECT H25 1 C10 CONECT H26 1 C10 CONECT H27 1 C12 CONECT H28 1 C20 CONECT H29 1 C20 CONECT H30 1 C20 CONECT H31 1 C19 CONECT H32 1 C19 CONECT H33 1 C19 CONECT H34 1 C6 CONECT H35 1 C6 CONECT H36 1 C7 CONECT H37 1 C7 CONECT H38 1 C4 CONECT H39 1 C4 CONECT H40 1 C1 CONECT H41 1 O2 END HET 08Y 83 HETSYN 08Y bromocriptine HETNAM 08Y bromoergocryptine FORMUL 08Y C32 H40 Br1 N5 O5 RESIDUE 08Z 37 CONECT C1 3 N2 C17 C21 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 S7 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N8 CONECT C6 3 C5 S7 C9 CONECT S7 2 C3 C6 CONECT N8 3 C5 HN8 HN8A CONECT C9 3 C6 C10 O16 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 C10 N14 H15 CONECT O16 1 C9 CONECT C17 3 C1 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C1 C20 H21 CONECT C22 3 C19 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 HN24 HN2A CONECT HN2 1 N2 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN24 1 N24 CONECT HN2A 1 N24 END HET 08Z 37 HETNAM 08Z 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]a HETNAM 2 08Z mino}benzamide FORMUL 08Z C16 H13 N5 O2 S1 RESIDUE 090 42 CONECT OAU 1 CAO CONECT CAO 3 OAU CAP NAN CONECT CAP 3 CAO CAQ CAV CONECT CAQ 3 CAP NAR HAQ CONECT NAR 2 CAQ CAX CONECT CAX 3 NAR CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAP CAW HAV CONECT NAN 3 CAO CAM HAN CONECT CAM 3 NAN NAL NAG CONECT NAL 2 CAM CAK CONECT CAK 3 NAL CAJ CAE CONECT CAJ 3 CAK OAT CAI CONECT OAT 2 CAJ CAZ CONECT CAZ 4 OAT HAZ1 HAZ2 HAZ3 CONECT CAE 3 CAK CAF CAD CONECT CAF 3 CAE NAG NAA CONECT NAG 3 CAM CAF CAH CONECT CAH 3 NAG CAB HAH CONECT CAB 3 CAH NAA HAB CONECT NAA 3 CAF CAB HAA CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAI HAC CONECT CAI 3 CAJ CAC OAS CONECT OAS 2 CAI CAY CONECT CAY 4 OAS HAY1 HAY2 HAY3 CONECT HAQ 1 CAQ CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAN 1 NAN CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAH 1 CAH CONECT HAB 1 CAB CONECT HAA 1 NAA CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY END HET 090 42 HETSYN 090 N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5- HETSYN 2 090 YL)NICOTINAMIDE, PIK-90 HETNAM 090 N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5 HETNAM 2 090 -YL)NICOTINAMIDE FORMUL 090 C18 H16 N5 O3 1+ RESIDUE 091 26 CONECT C1 4 C2 C3 C4 C5 CONECT C2 3 C1 C6 C7 CONECT C3 3 C1 N1 O1 CONECT C4 4 C1 C8 H1 H2 CONECT C5 4 C1 N2 H3 H4 CONECT C6 3 C2 N1 C9 CONECT C7 3 C2 C10 H5 CONECT N1 3 C3 C6 H6 CONECT O1 1 C3 CONECT C8 4 C4 N2 H7 H8 CONECT N2 3 C5 C8 H9 CONECT C9 3 C6 C11 H11 CONECT C10 3 C7 C11 H12 CONECT C11 3 C9 C10 H13 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 N1 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 N2 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C11 END HET 091 26 HETNAM 091 (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one FORMUL 091 C11 H12 N2 O1 RESIDUE 092 32 CONECT C5 3 C8 C3 H1 CONECT C8 3 C5 C6 H2 CONECT C3 3 C5 C1 H3 CONECT C6 3 C8 C17 H4 CONECT C1 3 C3 C17 C2 CONECT C17 3 C6 C1 N16 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C4 4 C7 C2 H5 H6 CONECT C13 4 C2 N10 H7 H8 CONECT C7 4 C9 C4 N10 H9 CONECT C2 4 C1 C14 C4 C13 CONECT C18 4 O11 H10 H11 H12 CONECT N16 3 C17 C14 H13 CONECT N10 3 C13 C7 H14 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O11 2 C9 C18 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C7 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 N16 CONECT H14 1 N10 END HET 092 32 HETNAM 092 methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrr HETNAM 2 092 olidine]-5'-carboxylate FORMUL 092 C13 H14 N2 O3 RESIDUE 093 40 CONECT OAM 1 SAN CONECT SAN 4 OAM OAO NAU CAF CONECT OAO 1 SAN CONECT NAU 3 SAN CAV HAU CONECT CAV 4 NAU CAW HAV1 HAV2 CONECT CAW 4 CAV OAX HAW1 HAW2 CONECT OAX 2 CAW HAX CONECT CAF 3 SAN CAB CAG CONECT CAB 3 CAF CL CAC CONECT CL 1 CAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAH HAD CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAD CAG CAI CONECT CAI 3 CAH CAJ SAP CONECT CAJ 3 CAI CAE NAK CONECT CAE 4 CAJ HAE1 HAE2 HAE3 CONECT NAK 3 CAJ CAQ HAK CONECT SAP 2 CAI CAQ CONECT CAQ 3 NAK SAP NAR CONECT NAR 2 CAQ CAS CONECT CAS 3 NAR OAL CAT CONECT OAL 1 CAS CONECT CAT 4 CAS HAT1 HAT2 HAT3 CONECT HAU 1 NAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX 1 OAX CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAK 1 NAK CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT END HET 093 40 HETSYN 093 PIK-93; N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]S HETSYN 2 093 ULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACET HETSYN 3 093 AMIDE HETNAM 093 N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIA HETNAM 2 093 ZOLE-2-YL)-ACETAMIDE FORMUL 093 C14 H16 Cl1 N3 O4 S2 RESIDUE 094 52 CONECT F1 1 C1 CONECT C1 3 F1 C2 C24 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S1 C23 CONECT S1 2 C4 C5 CONECT C5 3 S1 C6 N3 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N1 C11 CONECT N1 3 C8 C9 C12 CONECT C9 3 N1 O1 N2 CONECT O1 1 C9 CONECT N2 3 C9 C10 HN2 CONECT C10 4 N2 C11 H101 H102 CONECT C11 3 C8 C10 N3 CONECT N3 2 C5 C11 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 CL1 C14 CONECT CL1 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 CL2 CONECT CL2 1 C17 CONECT C18 3 C6 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 N4 H201 H202 CONECT N4 3 C20 C21 HN4 CONECT C21 4 N4 C22 H211 H212 CONECT C22 4 C18 C21 H221 H222 CONECT C23 3 C4 F2 C24 CONECT F2 1 C23 CONECT C24 3 C1 C23 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN4 1 N4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 END HET 094 52 HETNAM 094 1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL] HETNAM 2 094 -7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3 HETNAM 3 094 ,2-D]PYRIMIDIN-2(1H)-ONE FORMUL 094 C24 H18 Cl2 F2 N4 O1 S1 RESIDUE 095 43 CONECT C5 3 C8 C3 H1 CONECT C8 3 C5 C6 H2 CONECT C3 3 C5 C1 H3 CONECT C6 3 C8 C17 H4 CONECT C1 3 C3 C17 C2 CONECT C17 3 C6 C1 N16 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C19 4 C20 C18 H5 H6 CONECT C23 4 C22 C18 H7 H8 CONECT C4 4 C7 C2 H9 H10 CONECT C13 4 C2 N10 H11 H12 CONECT C20 4 C19 O21 H13 H14 CONECT C22 4 C23 O21 H15 H16 CONECT C7 4 C9 C4 N10 H17 CONECT C18 4 C19 C23 O11 H18 CONECT C2 4 C1 C14 C4 C13 CONECT N16 3 C17 C14 H19 CONECT N10 3 C13 C7 H20 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O21 2 C20 C22 CONECT O11 2 C9 C18 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C19 CONECT H6 1 C19 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C7 CONECT H18 1 C18 CONECT H19 1 N16 CONECT H20 1 N10 END HET 095 43 HETNAM 095 tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospir HETNAM 2 095 o[indole-3,3'-pyrrolidine]-5'-carboxylate FORMUL 095 C17 H20 N2 O4 RESIDUE 096 61 CONECT S 2 C5 C6 CONECT C1 4 O1 H1 H1A H1B CONECT N1 3 C5 C7 C8 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C23 CONECT N2 2 C11 C12 CONECT O2 1 C7 CONECT C3 3 C2 C4 H3 CONECT N3 3 C16 C17 C21 CONECT O3 2 C23 HO3 CONECT C4 3 C3 C5 C13 CONECT N4 3 C18 C19 C20 CONECT C5 4 S N1 C4 H5 CONECT C6 4 S C7 H6 H6A CONECT C7 3 N1 O2 C6 CONECT C8 3 N1 C9 C12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 N2 C10 H11 CONECT C12 3 N2 C8 H12 CONECT C13 3 C4 C14 C22 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N3 C15 H16 H16A CONECT C17 4 N3 C18 H17 H17A CONECT C18 4 N4 C17 H18 H18A CONECT C19 4 N4 H19 H19A H19B CONECT C20 4 N4 C21 H20 H20A CONECT C21 4 N3 C20 H21 H21A CONECT C22 3 C13 C23 H22 CONECT C23 3 C2 O3 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 END HET 096 61 HETNAM 096 (2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-y HETNAM 2 096 l)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one FORMUL 096 C23 H30 N4 O3 S1 RESIDUE 097 52 CONECT N1 3 C4 C5 HN1 CONECT C2 4 C1 H21 H22 H23 CONECT O2 1 C10 CONECT C4 3 N1 C14 O1 CONECT O3 2 N3 HO3 CONECT C5 4 N1 C6 C10 H5 CONECT C6 4 C5 C8 C9 C7 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT C10 3 O2 C5 N2 CONECT C11 4 N2 H111 H112 H113 CONECT N3 3 O3 C12 HN3 CONECT C12 3 N3 O4 C13 CONECT O4 1 C12 CONECT C13 4 C12 O5 C14 H28 CONECT O5 2 C13 HO5 CONECT C14 4 C4 C13 C15 H29 CONECT C15 4 C14 C1 H151 H152 CONECT C1 4 C2 C15 C3 H1 CONECT C3 4 C1 H31 H32 H33 CONECT O1 1 C4 CONECT C7 4 C6 H71 H72 H73 CONECT N2 3 C10 C11 HN2 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN2 1 N2 CONECT H28 1 C13 CONECT H29 1 C14 END HET 097 52 HETSYN 097 MARIMASTAT HETNAM 097 (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)prop HETNAM 2 097 yl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide FORMUL 097 C15 H29 N3 O5 RESIDUE 098 61 CONECT C5 4 C3 N6 C11 H5 CONECT C7 4 C8 N6 H7 H7A CONECT C8 4 C7 C10 C9 H8 CONECT C10 4 C8 C9 H10 H10A CONECT C13 3 C12 C14 C19 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 O18 C19 CONECT C20 3 C11 O21 N22 CONECT C24 4 C26 C23 O25 H24 CONECT C26 4 C24 C27 H26 H26A CONECT C28 3 C27 C29 H28 CONECT O1 2 N2 HO1 CONECT N2 3 O1 C3 HN2 CONECT C3 3 C5 N2 O4 CONECT O4 1 C3 CONECT N6 3 C5 C7 HN6 CONECT C9 4 C8 C10 H9 H9A CONECT C11 4 C5 C20 C12 H11 CONECT C12 4 C13 C11 H12 H12A CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 H16 CONECT O18 2 C17 HO18 CONECT C19 3 C13 C17 H19 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 C24 N22 C32 H23 CONECT O25 2 C24 HO25 CONECT C27 3 C26 C28 C32 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C23 C27 C31 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H15 1 C15 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT HO25 1 O25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET 098 61 HETNAM 098 (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxy HETNAM 2 098 benzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1- HETNAM 3 098 yl]-L-aspartamide FORMUL 098 C24 H29 N3 O5 RESIDUE 099 49 CONECT C4 3 C1 C14 H4 CONECT C5 3 C15 C2 H5 CONECT C6 3 C3 C12 H6 CONECT C7 3 C13 C3 H7 CONECT C8 3 C13 C12 H8 CONECT C10 4 C20 C12 H10 H10A CONECT C13 3 C7 C8 O23 CONECT C15 3 C5 C14 C19 CONECT C17 3 C20 N22 O27 CONECT C20 4 C10 C17 C11 H20 CONECT C1 3 C4 C2 H1 CONECT C2 3 C5 C1 H2 CONECT C3 3 C6 C7 H3 CONECT C9 4 C14 C18 H9 H9A CONECT C11 4 C20 C16 H11 H11A CONECT C12 3 C6 C8 C10 CONECT C14 3 C4 C15 C9 CONECT C16 3 C11 N21 O26 CONECT C18 4 C9 C19 O24 H18 CONECT C19 4 C15 C18 N22 H19 CONECT N21 3 C16 O25 HN21 CONECT N22 3 C17 C19 HN22 CONECT O23 2 C13 HO23 CONECT O24 2 C18 HO24 CONECT O25 2 N21 HO25 CONECT O26 1 C16 CONECT O27 1 C17 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H20 1 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT HN22 1 N22 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT HO25 1 O25 END HET 099 49 HETNAM 099 (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-h HETNAM 2 099 ydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide FORMUL 099 C20 H22 N2 O5 RESIDUE 09A 42 CONECT C22 3 C21 C23 H1 CONECT C5 3 C8 C3 H2 CONECT C21 3 C22 C20 H3 CONECT C23 3 C22 C24 H4 CONECT C8 3 C5 C6 H5 CONECT C3 3 C5 C1 H6 CONECT C20 3 C21 C19 H7 CONECT C24 3 C23 C19 H8 CONECT C6 3 C8 C17 H9 CONECT C1 3 C3 C17 C2 CONECT C19 3 C20 C24 C18 CONECT C17 3 C6 C1 N16 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C4 4 C7 C2 H10 H11 CONECT C13 4 C2 N10 H12 H13 CONECT C7 4 C9 C4 N10 H14 CONECT C2 4 C1 C14 C4 C13 CONECT C18 4 C19 O11 H15 H16 CONECT N16 3 C17 C14 H17 CONECT N10 3 C13 C7 H18 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O11 2 C9 C18 CONECT H1 1 C22 CONECT H2 1 C5 CONECT H3 1 C21 CONECT H4 1 C23 CONECT H5 1 C8 CONECT H6 1 C3 CONECT H7 1 C20 CONECT H8 1 C24 CONECT H9 1 C6 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C7 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 N16 CONECT H18 1 N10 END HET 09A 42 HETNAM 09A benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrr HETNAM 2 09A olidine]-5'-carboxylate FORMUL 09A C19 H18 N2 O3 RESIDUE 09B 43 CONECT C4 2 C1 N7 CONECT C13 3 C14 C12 H1 CONECT C14 3 C13 C15 H2 CONECT C2 3 C5 C1 H3 CONECT C3 3 C6 C1 H4 CONECT C12 3 C13 C11 H5 CONECT C5 3 C2 C8 H6 CONECT C6 3 C3 C8 H7 CONECT C15 3 C14 C10 H8 CONECT C1 3 C4 C2 C3 CONECT C11 3 C12 C10 C16 CONECT C8 3 C5 C6 C9 CONECT C10 3 C15 C11 N17 CONECT C18 3 C16 N17 O23 CONECT C24 3 C22 O25 O26 CONECT C21 4 C22 C16 H9 H10 CONECT C20 4 C16 N19 H11 H12 CONECT C22 4 C24 C21 N19 H13 CONECT C16 4 C11 C18 C21 C20 CONECT C9 4 C8 O26 H14 H15 CONECT N7 1 C4 CONECT N17 3 C10 C18 H16 CONECT N19 3 C20 C22 H17 CONECT O23 1 C18 CONECT O25 1 C24 CONECT O26 2 C24 C9 CONECT H1 1 C13 CONECT H2 1 C14 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C12 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C15 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 N17 CONECT H17 1 N19 END HET 09B 43 HETNAM 09B 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3, HETNAM 2 09B 3'-pyrrolidine]-5'-carboxylate FORMUL 09B C20 H17 N3 O3 RESIDUE 09C 43 CONECT C1 3 O1 C2 N2 CONECT N1 3 C2 C12 H12 CONECT O1 1 C1 CONECT C2 4 C1 N1 C16 HA CONECT N2 3 C1 C11 H13 CONECT N3 3 C7 C17 H14 CONECT N4 3 C8 C18 H15 CONECT BR1 1 C13 CONECT BR2 1 C14 CONECT C3 3 C5 C13 HAD CONECT C4 3 C6 C14 HAE CONECT C5 3 C3 C19 HAF CONECT C6 3 C4 C20 HAG CONECT C7 3 N3 C15 HAH CONECT C8 3 N4 C16 HAI CONECT C9 3 C13 C17 HAJ CONECT C10 3 C14 C18 HAK CONECT C11 4 N2 C12 H1AL H2AL CONECT C12 4 N1 C11 C15 H16 CONECT C13 3 BR1 C3 C9 CONECT C14 3 BR2 C4 C10 CONECT C15 3 C7 C12 C19 CONECT C16 3 C2 C8 C20 CONECT C17 3 N3 C9 C19 CONECT C18 3 N4 C10 C20 CONECT C19 3 C5 C15 C17 CONECT C20 3 C6 C16 C18 CONECT HA 1 C2 CONECT HAD 1 C3 CONECT HAE 1 C4 CONECT HAF 1 C5 CONECT HAG 1 C6 CONECT HAH 1 C7 CONECT HAI 1 C8 CONECT HAJ 1 C9 CONECT HAK 1 C10 CONECT H1AL 1 C11 CONECT H2AL 1 C11 CONECT H12 1 N1 CONECT H13 1 N2 CONECT H14 1 N3 CONECT H15 1 N4 CONECT H16 1 C12 END HET 09C 43 HETSYN 09C cis-3,4-dihydrohamacanthin B HETNAM 09C (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one FORMUL 09C C20 H16 Br2 N4 O1 RESIDUE 09D 47 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C2 C10 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C12 H6 CONECT C7 3 C9 C12 H7 CONECT C8 3 C3 C10 C21 CONECT C9 3 C7 C11 C19 CONECT C10 3 C4 C8 N22 CONECT C11 3 C5 C9 S27 CONECT C12 3 C6 C7 BR2 CONECT C13 3 C21 N22 O24 CONECT C14 3 C20 O25 O26 CONECT C15 4 C18 C19 H8 H9 CONECT C16 4 C20 C21 H10 H11 CONECT C17 4 C21 N23 H12 H13 CONECT C18 4 C15 S27 H14 H15 CONECT C19 4 C9 C15 O26 H16 CONECT C20 4 C14 C16 N23 H17 CONECT C21 4 C8 C13 C16 C17 CONECT N22 3 C10 C13 H18 CONECT N23 3 C17 C20 H19 CONECT O24 1 C13 CONECT O25 1 C14 CONECT O26 2 C14 C19 CONECT S27 2 C11 C18 CONECT BR2 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 N22 CONECT H19 1 N23 CONECT H7 1 C7 END HET 09D 47 HETNAM 09D (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2 HETNAM 2 09D -oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carbo HETNAM 3 09D xylate FORMUL 09D C21 H19 Br1 N2 O3 S1 RESIDUE 09E 49 CONECT C1 3 C2 C3 C12 CONECT C2 4 C1 C4 C10 C11 CONECT C3 3 C1 C5 H1 CONECT C4 4 C2 C7 H2 H3 CONECT C5 3 C3 C8 H4 CONECT C6 3 C8 C12 H5 CONECT C7 4 C4 C9 N1 H6 CONECT C8 3 C5 C6 H7 CONECT C9 3 C7 O1 O3 CONECT N1 3 C7 C10 H8 CONECT O1 1 C9 CONECT C10 4 C2 N1 H10 H11 CONECT C11 3 C2 O2 N2 CONECT O2 1 C11 CONECT N2 3 C11 C12 H12 CONECT C12 3 C1 C6 N2 CONECT C13 4 C14 O3 C17 H13 CONECT C14 4 C13 C15 H14 H15 CONECT O3 2 C9 C13 CONECT C15 4 C14 S1 H16 H17 CONECT S1 4 C15 C16 O4 O5 CONECT C16 3 S1 C17 C21 CONECT C17 3 C13 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 BR1 CONECT C20 3 C19 C21 H19 CONECT C21 3 C16 C20 H20 CONECT BR1 1 C19 CONECT O4 1 S1 CONECT O5 1 S1 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 N1 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 N2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C18 CONECT H19 1 C20 CONECT H20 1 C21 END HET 09E 49 HETNAM 09E (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-y HETNAM 2 09E l (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidi HETNAM 3 09E ne]-5'-carboxylate FORMUL 09E C21 H19 Br1 N2 O5 S1 RESIDUE 09F 46 CONECT C24 2 C18 N25 CONECT C5 3 C8 C3 H1 CONECT C8 3 C5 C6 H2 CONECT C3 3 C5 C1 H3 CONECT C6 3 C8 C17 H4 CONECT C1 3 C3 C17 C2 CONECT C17 3 C6 C1 N16 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C21 4 C20 C22 H5 H6 CONECT C20 4 C21 C19 H7 H8 CONECT C22 4 C21 C23 H9 H10 CONECT C19 4 C20 C18 H11 H12 CONECT C23 4 C22 C18 H13 H14 CONECT C4 4 C7 C2 H15 H16 CONECT C13 4 C2 N10 H17 H18 CONECT C7 4 C9 C4 N10 H19 CONECT C18 4 C24 C19 C23 O11 CONECT C2 4 C1 C14 C4 C13 CONECT N25 1 C24 CONECT N16 3 C17 C14 H20 CONECT N10 3 C13 C7 H21 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O11 2 C9 C18 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C4 CONECT H16 1 C4 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C7 CONECT H20 1 N16 CONECT H21 1 N10 END HET 09F 46 HETNAM 09F 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indol HETNAM 2 09F e-3,3'-pyrrolidine]-5'-carboxylate FORMUL 09F C19 H21 N3 O3 RESIDUE 09G 43 CONECT C25 2 C22 N26 CONECT C5 3 C8 C3 H1 CONECT C8 3 C5 C6 H2 CONECT C23 3 C24 C22 H3 CONECT C3 3 C5 C1 H4 CONECT C24 3 C23 C19 H5 CONECT C6 3 C8 C17 H6 CONECT C20 3 C19 C21 H7 CONECT C22 3 C25 C23 C21 CONECT C1 3 C3 C17 C2 CONECT C19 3 C24 C20 C18 CONECT C17 3 C6 C1 N16 CONECT C21 3 C20 C22 BR2 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C4 4 C7 C2 H8 H9 CONECT C13 4 C2 N10 H10 H11 CONECT C7 4 C9 C4 N10 H12 CONECT C2 4 C1 C14 C4 C13 CONECT C18 4 C19 O11 H13 H14 CONECT N26 1 C25 CONECT N16 3 C17 C14 H15 CONECT N10 3 C13 C7 H16 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O11 2 C9 C18 CONECT BR2 1 C21 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C23 CONECT H4 1 C3 CONECT H5 1 C24 CONECT H6 1 C6 CONECT H7 1 C20 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C7 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 N16 CONECT H16 1 N10 END HET 09G 43 HETNAM 09G 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[i HETNAM 2 09G ndole-3,3'-pyrrolidine]-5'-carboxylate FORMUL 09G C20 H16 Br1 N3 O3 RESIDUE 09H 51 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N13 CONECT C05 3 C04 C06 N07 CONECT C06 3 C01 C05 H4 CONECT N07 3 C05 C08 C12 CONECT C08 4 N07 C09 H5 H6 CONECT C09 4 C08 N10 H7 H8 CONECT N10 3 C09 C11 H9 CONECT C11 4 N10 C12 H11 H12 CONECT C12 4 N07 C11 H13 H14 CONECT N13 3 C04 C14 H15 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 N17 C20 CONECT N17 2 C16 C18 CONECT C18 3 N17 S19 C21 CONECT S19 2 C18 C20 CONECT C20 3 C16 S19 H16 CONECT C21 3 C18 C22 C26 CONECT C22 3 C21 C23 H17 CONECT C23 3 C22 C24 H18 CONECT C24 3 C23 C25 O27 CONECT C25 3 C24 C26 C29 CONECT C26 3 C21 C25 H19 CONECT O27 2 C24 C28 CONECT C28 4 O27 C29 H20 H21 CONECT C29 4 C25 C28 H22 H23 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C09 CONECT H9 1 N10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 N13 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C26 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 C29 END HET 09H 51 HETNAM 09H 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl) HETNAM 2 09H phenyl]-1,3-thiazole-4-carboxamide FORMUL 09H C22 H22 N4 O2 S1 RESIDUE 09J 54 CONECT C23 4 C24 C22 H1 H2 CONECT C24 4 C23 C22 H3 H4 CONECT C22 4 C23 C24 N5 H5 CONECT N5 3 C22 C21 H6 CONECT C21 3 N5 O2 C11 CONECT O2 1 C21 CONECT C11 3 C21 C10 C12 CONECT C10 3 C11 C9 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C14 H9 CONECT C14 3 C13 C20 C9 CONECT C20 4 C14 H10 H11 H12 CONECT C9 3 C10 C14 C4 CONECT C4 3 C9 C5 C3 CONECT C5 3 C4 C1 H13 CONECT C3 3 C4 O1 N4 CONECT O1 1 C3 CONECT N4 3 C3 C7 N3 CONECT C7 4 N4 C8 H14 H15 CONECT C8 4 C7 H16 H17 H18 CONECT N3 3 N4 C1 C2 CONECT C1 3 C5 N3 N1 CONECT N1 2 C1 N2 CONECT N2 2 N1 C2 CONECT C2 3 N3 N2 C6 CONECT C6 3 C2 C15 C19 CONECT C15 3 C6 CL1 C16 CONECT CL1 1 C15 CONECT C16 3 C15 C17 H19 CONECT C17 3 C16 C18 H20 CONECT C18 3 C17 C19 H21 CONECT C19 3 C6 C18 F1 CONECT F1 1 C19 CONECT H1 1 C23 CONECT H2 1 C23 CONECT H3 1 C24 CONECT H4 1 C24 CONECT H5 1 C22 CONECT H6 1 N5 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C5 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C18 END HET 09J 54 HETNAM 09J 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydr HETNAM 2 09J o[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4- HETNAM 3 09J methylbenzamide FORMUL 09J C24 H21 Cl1 F1 N5 O2 RESIDUE 09K 37 CONECT C1 4 F1 O1 F2 F3 CONECT F1 1 C1 CONECT N1 3 C9 C10 HN1 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT F2 1 C1 CONECT N2 3 N3 C10 HN2 CONECT O2 1 C9 CONECT C3 3 C2 C4 H3 CONECT F3 1 C1 CONECT N3 2 N2 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 H8 H8A CONECT C9 3 N1 O2 C8 CONECT C10 3 N1 N2 C12 CONECT C11 3 N3 C12 C13 CONECT C12 3 C10 C11 H12 CONECT C13 4 C11 C14 C15 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C13 C14 H15 H15A CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN2 1 N2 END HET 09K 37 HETNAM 09K N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethox HETNAM 2 09K y)phenyl]acetamide FORMUL 09K C15 H14 F3 N3 O2 RESIDUE 09L 55 CONECT CAJ 4 CAK CAI H1 H2 CONECT CAK 4 CAJ CAI H3 H4 CONECT CAI 4 CAJ CAK CAL H5 CONECT CAL 3 CAI OAB NAE CONECT OAB 1 CAL CONECT NAE 3 CAL CAM CAN CONECT CAM 4 NAE CAO H6 H7 CONECT CAO 4 CAM NAF H8 H9 CONECT CAN 4 NAE CAP H10 H11 CONECT CAP 4 CAN NAF H12 H13 CONECT NAF 3 CAO CAP CAQ CONECT CAQ 3 NAF OAC CAR CONECT OAC 1 CAQ CONECT CAR 3 CAQ CAS CAU CONECT CAS 3 CAR CAT H14 CONECT CAU 3 CAR FAA CAX CONECT FAA 1 CAU CONECT CAX 3 CAU CAW H15 CONECT CAW 3 CAX CAT H16 CONECT CAT 3 CAS CAW CAV CONECT CAV 4 CAT CAY H17 H18 CONECT CAY 3 CAV CAZ NAG CONECT CAZ 3 CAY CBB CBA CONECT CBB 3 CAZ CBE H19 CONECT CBE 3 CBB CBF H20 CONECT CBF 3 CBE CBD H21 CONECT CBD 3 CBF CBA H22 CONECT CBA 3 CAZ CBD CBC CONECT CBC 3 CBA OAD NAH CONECT OAD 1 CBC CONECT NAH 3 CBC NAG H23 CONECT NAG 2 CAY NAH CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAK CONECT H4 1 CAK CONECT H5 1 CAI CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAP CONECT H13 1 CAP CONECT H14 1 CAS CONECT H15 1 CAX CONECT H16 1 CAW CONECT H17 1 CAV CONECT H18 1 CAV CONECT H19 1 CBB CONECT H20 1 CBE CONECT H21 1 CBF CONECT H22 1 CBD CONECT H23 1 NAH END HET 09L 55 HETSYN 09L Olaparib HETNAM 09L 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}- HETNAM 2 09L 4-fluorobenzyl)phthalazin-1(2H)-one FORMUL 09L C24 H23 F1 N4 O3 RESIDUE 09M 46 CONECT N3 3 C7 C10 O5 CONECT C4 3 C2 C15 C5 CONECT N2 3 C6 C5 H1 CONECT C7 3 N3 C6 O4 CONECT C6 3 N2 C7 C8 CONECT C9 3 C8 C14 C10 CONECT C13 3 C14 C12 H2 CONECT C8 3 C6 C9 H3 CONECT C16 3 N1 C17 C15 CONECT O7 2 P H4 CONECT P 4 O7 O1 O2 O3 CONECT O1 2 P H5 CONECT O2 1 P CONECT O3 2 P C1 CONECT C1 4 O3 C2 H6 H7 CONECT C2 3 C4 C1 C3 CONECT C3 3 C2 N1 H8 CONECT N1 2 C16 C3 CONECT C17 4 C16 H9 H10 H11 CONECT C15 3 C4 C16 O6 CONECT O6 2 C15 H12 CONECT C5 4 C4 N2 H13 H14 CONECT C14 3 C9 C13 H15 CONECT C12 3 C13 C11 H16 CONECT C11 3 C12 C10 H17 CONECT C10 3 N3 C9 C11 CONECT O5 2 N3 H18 CONECT O4 1 C7 CONECT H1 1 N2 CONECT H2 1 C13 CONECT H3 1 C8 CONECT H4 1 O7 CONECT H5 1 O1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C3 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 O6 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C14 CONECT H16 1 C12 CONECT H17 1 C11 CONECT H18 1 O5 END HET 09M 46 HETNAM 09M (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-y HETNAM 2 09M l)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen HETNAM 3 09M phosphate FORMUL 09M C17 H18 N3 O7 P1 RESIDUE 09N 137 CONECT CAR 4 CAQ H1 H2 H3 CONECT CAQ 4 CAR CAP H4 H5 CONECT CAP 4 CAQ CAO H6 H7 CONECT CAO 4 CAP CAN H8 H9 CONECT CAN 4 CAO CAM H10 H11 CONECT CAM 4 CAN CAL H12 H13 CONECT CAL 4 CAM CAK H14 H15 CONECT CAK 4 CAL CAJ H16 H17 CONECT CAJ 4 CAK CAI H18 H19 CONECT CAI 4 CAJ CAH H20 H21 CONECT CAH 4 CAI CAG H22 H23 CONECT CAG 4 CAH CAF H24 H25 CONECT CAF 4 CAG CAE H26 H27 CONECT CAE 4 CAF CAD H28 H29 CONECT CAD 4 CAE OAX CAC H30 CONECT OAX 2 CAD H31 CONECT CAC 4 CAD OAV CAB H32 CONECT OAV 2 CAC H33 CONECT CAB 4 CAC CAA NAS H34 CONECT CAA 4 CAB O1 H35 H36 CONECT O1 2 CAA C1 CONECT C1 4 O1 O5 C2 H37 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H38 CONECT C6 4 C5 O6 H39 H40 CONECT O6 2 C6 H41 CONECT C4 4 C5 O4 C3 H42 CONECT O4 2 C4 H43 CONECT C3 4 C4 O3 C2 H44 CONECT O3 2 C3 H45 CONECT C2 4 C1 C3 O2 H46 CONECT O2 2 C2 H47 CONECT NAS 3 CAB CAT H48 CONECT CAT 3 NAS OAW CAU CONECT OAW 1 CAT CONECT CAU 4 CAT CAY H49 H50 CONECT CAY 4 CAU CAZ H51 H52 CONECT CAZ 4 CAY CBA H53 H54 CONECT CBA 4 CAZ CBB H55 H56 CONECT CBB 4 CBA CBC H57 H58 CONECT CBC 4 CBB CBD H59 H60 CONECT CBD 4 CBC CBE H61 H62 CONECT CBE 4 CBD CBF H63 H64 CONECT CBF 4 CBE CBG H65 H66 CONECT CBG 3 CBF CBJ H67 CONECT CBJ 3 CBG CBH H68 CONECT CBH 4 CBJ CBI H69 H70 CONECT CBI 3 CBH CBP H71 CONECT CBP 3 CBI CBK H72 CONECT CBK 4 CBP CBL H73 H74 CONECT CBL 4 CBK CBM H75 H76 CONECT CBM 4 CBL CBN H77 H78 CONECT CBN 4 CBM CBO H79 H80 CONECT CBO 4 CBN H81 H82 H83 CONECT H1 1 CAR CONECT H2 1 CAR CONECT H3 1 CAR CONECT H4 1 CAQ CONECT H5 1 CAQ CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAL CONECT H15 1 CAL CONECT H16 1 CAK CONECT H17 1 CAK CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H20 1 CAI CONECT H21 1 CAI CONECT H22 1 CAH CONECT H23 1 CAH CONECT H24 1 CAG CONECT H25 1 CAG CONECT H26 1 CAF CONECT H27 1 CAF CONECT H28 1 CAE CONECT H29 1 CAE CONECT H30 1 CAD CONECT H31 1 OAX CONECT H32 1 CAC CONECT H33 1 OAV CONECT H34 1 CAB CONECT H35 1 CAA CONECT H36 1 CAA CONECT H37 1 C1 CONECT H38 1 C5 CONECT H39 1 C6 CONECT H40 1 C6 CONECT H41 1 O6 CONECT H42 1 C4 CONECT H43 1 O4 CONECT H44 1 C3 CONECT H45 1 O3 CONECT H46 1 C2 CONECT H47 1 O2 CONECT H48 1 NAS CONECT H49 1 CAU CONECT H50 1 CAU CONECT H51 1 CAY CONECT H52 1 CAY CONECT H53 1 CAZ CONECT H54 1 CAZ CONECT H55 1 CBA CONECT H56 1 CBA CONECT H57 1 CBB CONECT H58 1 CBB CONECT H59 1 CBC CONECT H60 1 CBC CONECT H61 1 CBD CONECT H62 1 CBD CONECT H63 1 CBE CONECT H64 1 CBE CONECT H65 1 CBF CONECT H66 1 CBF CONECT H67 1 CBG CONECT H68 1 CBJ CONECT H69 1 CBH CONECT H70 1 CBH CONECT H71 1 CBI CONECT H72 1 CBP CONECT H73 1 CBK CONECT H74 1 CBK CONECT H75 1 CBL CONECT H76 1 CBL CONECT H77 1 CBM CONECT H78 1 CBM CONECT H79 1 CBN CONECT H80 1 CBN CONECT H81 1 CBO CONECT H82 1 CBO CONECT H83 1 CBO END HET 09N 137 HETSYN 09N C20:2-alpha-galactosylceramide HETNAM 09N (11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy) HETNAM 2 09N -3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide FORMUL 09N C44 H83 N1 O9 RESIDUE 09O 28 CONECT C1 4 C2 N2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 3 C2 C3 H5 CONECT C3 4 N1 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 N2 H11 H12 CONECT N2 3 C1 C5 C8 CONECT C6 3 N3 C10 H13 CONECT N3 2 C6 C7 CONECT C7 3 N3 C8 H14 CONECT C8 3 N2 C7 C9 CONECT C9 3 C8 C10 H15 CONECT C10 3 C6 C9 H16 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 N1 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C9 CONECT H16 1 C10 END HET 09O 28 HETNAM 09O 1-(pyridin-3-yl)-1,4-diazepane FORMUL 09O C10 H15 N3 RESIDUE 09P 35 CONECT C1 4 N1 C5 H1 H2 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 N2 H9 H10 CONECT N2 3 C4 C5 C9 CONECT C5 4 C1 N2 H11 H12 CONECT C6 3 C7 N3 H13 CONECT C7 3 C6 C8 O1 CONECT C8 3 C7 C9 H14 CONECT C9 3 N2 C8 C10 CONECT C10 3 C9 N3 H15 CONECT N3 2 C6 C10 CONECT O1 2 C7 C11 CONECT C11 4 O1 C12 H16 H17 CONECT C12 4 C11 H18 H19 H20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C8 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C12 END HET 09P 35 HETNAM 09P 1-(5-ethoxypyridin-3-yl)-1,4-diazepane FORMUL 09P C12 H19 N3 O1 RESIDUE 09Q 38 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C7 3 C11 N3 H6 CONECT C8 3 C9 N3 H7 CONECT C9 3 C1 C8 C10 CONECT C10 3 C9 C11 H8 CONECT C11 3 C7 C10 N1 CONECT C12 4 C13 N1 H9 H10 CONECT C13 4 C12 C14 H11 H12 CONECT C14 4 C13 N2 H13 H14 CONECT C15 4 C16 N2 H15 H16 CONECT C16 4 C15 N1 H17 H18 CONECT N1 3 C11 C12 C16 CONECT N2 3 C14 C15 H19 CONECT N3 2 C7 C8 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 N2 END HET 09Q 38 HETNAM 09Q 1-(5-phenylpyridin-3-yl)-1,4-diazepane FORMUL 09Q C16 H19 N3 RESIDUE 09R 28 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 N1 BR1 CONECT N1 2 C1 C5 CONECT BR1 1 C5 CONECT N2 3 C2 C6 C10 CONECT C6 4 N2 C7 H4 H5 CONECT C7 4 C6 N3 H6 H7 CONECT N3 3 C7 C8 H8 CONECT C8 4 N3 C9 H9 H121 CONECT C9 4 C8 C10 H10 H14 CONECT C10 4 N2 C9 H11 H12 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 N3 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H9 1 C8 CONECT H121 1 C8 CONECT H10 1 C9 CONECT H14 1 C9 END HET 09R 28 HETNAM 09R 1-(6-bromopyridin-3-yl)-1,4-diazepane FORMUL 09R C10 H14 Br1 N3 RESIDUE 09S 35 CONECT C1 4 C2 N2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 3 C2 C3 H5 CONECT C3 4 N1 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 N2 H11 H12 CONECT N2 3 C1 C5 C8 CONECT C6 3 N3 C10 BR1 CONECT N3 2 C6 C7 CONECT C7 3 N3 C8 H13 CONECT C8 3 N2 C7 C9 CONECT C9 3 C8 C10 H14 CONECT C10 3 C6 C9 O1 CONECT BR1 1 C6 CONECT O1 2 C10 C11 CONECT C11 4 O1 C12 H15 H16 CONECT C12 4 C11 H17 H18 H19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 N1 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C7 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 END HET 09S 35 HETNAM 09S 1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane FORMUL 09S C12 H18 Br1 N3 O1 RESIDUE 09T 34 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 CL8 C2 CONECT N12 2 C13 C11 CONECT C13 3 N12 C20 C14 CONECT C15 3 C17 C16 C14 CONECT C17 3 C15 C19 C18 CONECT C20 3 C13 N10 C19 CONECT CL8 1 C7 CONECT C2 3 C7 CL1 C3 CONECT CL1 1 C2 CONECT C3 3 C4 C2 H3 CONECT C9 4 C5 N10 H4 H5 CONECT N10 3 C20 C9 C11 CONECT C11 3 N12 N10 H6 CONECT C19 3 C17 C20 H7 CONECT C18 4 C17 H8 H9 H10 CONECT C16 4 C15 H11 H12 H13 CONECT C14 3 C13 C15 H14 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C3 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C14 END HET 09T 34 HETNAM 09T 1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole FORMUL 09T C16 H14 Cl2 N2 RESIDUE 09U 16 CONECT C1 4 C2 O1 H1 H2 CONECT C2 4 C1 C3 C4 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C2 C3 H6 H7 CONECT C5 4 O1 H8 H9 H10 CONECT O1 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C5 END HET 09U 16 HETNAM 09U (methoxymethyl)cyclopropane FORMUL 09U C5 H10 O1 RESIDUE 09V 13 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 H2 H3 CONECT C2 4 C1 C3 C4 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 4 C2 C3 H7 H8 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 END HET 09V 13 HETNAM 09V cyclopropylmethanol FORMUL 09V C4 H8 O1 RESIDUE 09Z 32 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 N4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT N4 3 C2 C5 HN4 CONECT C5 3 N4 N6 S9 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 N10 CONECT C8 3 C7 S9 C11 CONECT S9 2 C5 C8 CONECT N10 3 C7 HN10 HN1A CONECT C11 3 C8 C12 O18 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 C12 N16 H17 CONECT O18 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HN4 1 N4 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 END HET 09Z 32 HETNAM 09Z [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin HETNAM 2 09Z -3-yl)methanone FORMUL 09Z C12 H14 N4 O1 S1 RESIDUE 0A0 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB CM CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG H8 CONECT OXT 2 C HXT CONECT CM 4 CA HMC1 HMC2 HMC3 CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H8 1 OD2 CONECT HXT 1 OXT END HET 0A0 19 HETNAM 0A0 2-methyl-L-aspartic acid FORMUL 0A0 C5 H9 N1 O4 RESIDUE 0A1 27 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ CM CONECT CM 4 OH HMC1 HMC2 HMC3 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET 0A1 27 HETNAM 0A1 O-methyl-L-tyrosine FORMUL 0A1 C10 H13 N1 O3 RESIDUE 0A2 39 CONECT C01 4 C02 O11 H011 H012 CONECT C02 4 C01 H021 H022 H023 CONECT N03 3 C04 H031 H032 CONECT C04 4 N03 C05 B10 H04 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 H091 H092 CONECT B10 4 C04 O11 O12 OXT CONECT O11 2 C01 B10 CONECT O12 2 B10 C18 CONECT C18 4 O12 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT OXT 2 B10 HXT CONECT H011 1 C01 CONECT H012 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H023 1 C02 CONECT H031 1 N03 CONECT H032 1 N03 CONECT H04 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 N09 CONECT H092 1 N09 CONECT HXT 1 OXT CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 0A2 39 HETNAM 0A2 [(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate( HETNAM 2 0A2 1-) FORMUL 0A2 C9 H24 B1 N2 O3 1- RESIDUE 0A3 44 CONECT OG 2 C8 H17 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2C1 H2C2 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3'1 H3'2 H3'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' H4B CONECT N5 3 C4 C6 H5 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 OG C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 HA1 HB2 CONECT N19 2 C14 C17 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6 1 C6 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H5 1 N5 CONECT H4B 1 O4B CONECT H7 1 C7 CONECT H10 1 N10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H15 1 C15 CONECT HA1 1 N18 CONECT HB2 1 N18 CONECT H17 1 OG END HET 0A3 44 HETNAM 0A3 (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(meth HETNAM 2 0A3 oxyimino)acetyl]amino}(carboxy)methyl]-5-methyl-3,6-dih HETNAM 3 0A3 ydro-2H-1,3-thiazine-4-carboxylic acid FORMUL 0A3 C14 H17 N5 O6 S2 RESIDUE 0A4 37 CONECT OG 2 C8 H14 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2C1 H2C2 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 H3'1 H3'2 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4A CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 OG C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6 1 C6 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4A 1 O4A CONECT H7 1 C7 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H14 1 OG END HET 0A4 37 HETNAM 0A4 (2R)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}- HETNAM 2 0A4 5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic HETNAM 3 0A4 acid FORMUL 0A4 C14 H14 N2 O5 S2 RESIDUE 0A5 14 CONECT C1 4 C4 BR1 H HA CONECT C2 3 O1 C3 OXT CONECT O1 1 C2 CONECT C3 4 C2 C4 H2 H2A CONECT C4 4 C1 C3 H3 H3A CONECT OXT 2 C2 HXT CONECT BR1 1 C1 CONECT H 1 C1 CONECT HA 1 C1 CONECT H2 1 C3 CONECT H2A 1 C3 CONECT H3 1 C4 CONECT H3A 1 C4 CONECT HXT 1 OXT END HET 0A5 14 HETNAM 0A5 4-bromobutanoic acid FORMUL 0A5 C4 H7 Br1 O2 RESIDUE 0A6 21 CONECT O01 1 C02 CONECT C02 3 O01 C03 O10 CONECT C03 4 C02 O04 C05 H03 CONECT O04 2 C03 H04 CONECT C05 4 C03 C06 H051 H052 CONECT C06 3 C05 O07 OXT CONECT O07 1 C06 CONECT C08 4 C09 O10 H081 H082 CONECT C09 4 C08 H091 H092 H093 CONECT O10 2 C02 C08 CONECT OXT 2 C06 HOT CONECT H03 1 C03 CONECT H04 1 O04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT HOT 1 OXT CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H093 1 C09 END HET 0A6 21 HETNAM 0A6 (3R)-4-ethoxy-3-hydroxy-4-oxobutanoic acid FORMUL 0A6 C6 H10 O5 RESIDUE 0A7 21 CONECT O01 1 C11 CONECT C02 3 C03 C07 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C10 CONECT C05 3 C04 C06 C08 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 H07 CONECT C08 3 C05 O09 OXT CONECT O09 1 C08 CONECT C10 4 C04 C11 H101 H102 CONECT C11 3 O01 C10 O12 CONECT O12 2 C11 H12 CONECT OXT 2 C08 HOT CONECT H02 1 C02 CONECT H03 1 C03 CONECT H07 1 C07 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H06 1 C06 CONECT HOT 1 OXT CONECT H12 1 O12 END HET 0A7 21 HETNAM 0A7 2-(carboxymethyl)benzoic acid FORMUL 0A7 C9 H8 O4 RESIDUE 0A8 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HBC1 HBC2 CONECT SG 2 CB C1 CONECT C1 3 SG O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C2 H1 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 CL1 H3C1 H3C2 CONECT CL1 1 C3 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT H1 1 N1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET 0A8 24 HETNAM 0A8 S-[(2-chloroethyl)carbamoyl]-L-cysteine FORMUL 0A8 C6 H11 Cl1 N2 O3 S1 RESIDUE 0A9 26 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT O 1 C CONECT CM 4 OXT HMC1 HMC2 HMC3 CONECT OXT 2 C CM CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET 0A9 26 HETNAM 0A9 methyl L-phenylalaninate FORMUL 0A9 C10 H13 N1 O2 RESIDUE 0AA 22 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C CB HB CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HA CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT O1 2 C C1 CONECT C1 4 O1 H1C1 H1C2 H1C3 CONECT HN1 1 N CONECT HA2 1 N CONECT HB 1 CA CONECT HA 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET 0AA 22 HETNAM 0AA methyl L-valinate FORMUL 0AA C6 H13 N1 O2 RESIDUE 0AB 18 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C CB HB CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HA CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 3 CB C1 HG2 CONECT O1 2 C C1 CONECT C1 3 CG2 O1 H1 CONECT HN1 1 N CONECT HA2 1 N CONECT HB 1 CA CONECT HA 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG2 1 CG2 CONECT H1 1 C1 END HET 0AB 18 HETNAM 0AB (3S,4S)-3-amino-4-methyl-3,4-dihydro-2H-pyran-2-one FORMUL 0AB C6 H9 N1 O2 RESIDUE 0AC 33 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C2 HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C1 4 C2 CA1 H1C1 H1C2 CONECT C2 4 CA C1 O H2 CONECT O 2 C2 H CONECT CA1 4 C1 C HA11 HA12 CONECT C 3 CA1 O1 OXT CONECT O1 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H2 1 C2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H 1 O CONECT HXT 1 OXT END HET 0AC 33 HETNAM 0AC (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid FORMUL 0AC C12 H17 N1 O3 RESIDUE 0AD 46 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P HP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C4A H2 CONECT C4A 4 N2 C5A H4A1 H4A2 CONECT C5A 4 C4A C6A H5A1 H5A2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6A 4 C5A H17 H18 H19 CONECT OP3 2 P H20 CONECT HP1 1 OP1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H17 1 C6A CONECT H18 1 C6A CONECT H19 1 C6A CONECT H20 1 OP3 END HET 0AD 46 HETNAM 0AD 2'-deoxy-N-propylguanosine 5'-(dihydrogen phosphate) FORMUL 0AD C13 H20 N5 O7 P1 RESIDUE 0AF 28 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 O1 CH2 CONECT O1 2 CZ2 H1 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT H1 1 O1 CONECT HH2 1 CH2 END HET 0AF 28 HETNAM 0AF 7-hydroxy-L-tryptophan FORMUL 0AF C11 H12 N2 O3 RESIDUE 0AG 31 CONECT C3 4 C4 H31 H32 H33 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C1 CONECT C1 3 O2 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 END HET 0AG 31 HETNAM 0AG N-(ethoxycarbonyl)-L-leucine FORMUL 0AG C9 H17 N1 O4 RESIDUE 0AH 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA O2 HBC1 HBC2 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 CB C1 CONECT C2 4 C1 BR2 H2C1 H2C2 CONECT BR2 1 C2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT H2C1 1 C2 CONECT H2C2 1 C2 END HET 0AH 19 HETNAM 0AH O-(bromoacetyl)-L-serine FORMUL 0AH C5 H8 Br1 N1 O4 RESIDUE 0AI 32 CONECT O6 1 C6 CONECT C6 3 O6 C5 O71 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 C2 H1 CONECT C5 4 C6 O5 C4 H5 CONECT O1 2 C1 CM CONECT CM 4 O1 HMC1 HMC2 HMC3 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HA CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HC CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 N2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT O71 2 C6 H15 CONECT H15 1 O71 END HET 0AI 32 HETNAM 0AI methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosid HETNAM 2 0AI uronic acid FORMUL 0AI C9 H15 N1 O7 RESIDUE 0AJ 19 CONECT CA 4 CB HAC1 HAC2 HAC3 CONECT CB 4 CA SG S HB CONECT SG 2 CB CD CONECT CD 4 SG HDC1 HDC2 HDC3 CONECT S 2 CB C1 CONECT C1 4 S C2 H1C1 H1C2 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HAC3 1 CA CONECT HB 1 CB CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HDC3 1 CD CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 END HET 0AJ 19 HETNAM 0AJ (1R)-1-(ethylsulfanyl)-1-(methylsulfanyl)ethane FORMUL 0AJ C5 H12 S2 RESIDUE 0AK 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG C1 CONECT C1 4 OD2 C2 H1C1 H1C2 CONECT C2 4 C1 CL H2C1 H2C2 CONECT CL 1 C2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 END HET 0AK 22 HETNAM 0AK (2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid FORMUL 0AK C6 H10 Cl1 N1 O4 RESIDUE 0AL 33 CONECT C1 4 C2 O5 OXT H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H7C1 H7C2 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 P CONECT O5 2 C1 C5 CONECT O6 2 C6 HC CONECT O7 2 C7 H7 CONECT P 4 O4 O2P O3P O4P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O4P 2 P H4P CONECT OXT 2 C1 HOT CONECT H1 1 C1 CONECT H2 1 C2 CONECT HOT 1 OXT CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HC 1 O6 CONECT H7 1 O7 CONECT H2P 1 O2P CONECT H4P 1 O4P END HET 0AL 33 HETNAM 0AL 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose FORMUL 0AL C7 H15 O10 P1 RESIDUE 0AM 56 CONECT P1 4 O1 O2 O3 O6 CONECT O1 1 P1 CONECT O2 2 P1 H1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H3 H4 CONECT C2 4 C1 O4 C3 H5 CONECT O4 2 C2 C5 CONECT C3 4 C2 O5 C4 H6 CONECT O5 2 C3 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 O4 C4 N1 H7 CONECT N1 3 C5 C6 C16 CONECT C6 3 N1 N2 H11 CONECT N2 2 C6 C7 CONECT C7 3 N2 C8 C16 CONECT C8 3 C7 N3 N4 CONECT N3 3 C8 C9 H26 CONECT S1 2 S2 C11 CONECT S2 2 S1 C14 CONECT C9 4 N3 C10 H12 H13 CONECT C10 4 C9 C11 H18 H19 CONECT C11 4 S1 C10 H14 H15 CONECT C12 4 C13 H20 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 S2 C13 H16 H17 CONECT N4 2 C8 C15 CONECT C15 3 N4 N5 H25 CONECT C16 3 N1 C7 N5 CONECT N5 2 C15 C16 CONECT O6 2 P1 H2 CONECT H1 1 O2 CONECT H2 1 O6 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 O5 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C6 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C15 CONECT H26 1 N3 END HET 0AM 56 HETNAM 0AM 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(di HETNAM 2 0AM hydrogen phosphate) FORMUL 0AM C16 H26 N5 O6 P1 S2 RESIDUE 0AO 28 CONECT N1 3 C1 HN1 HN2 CONECT C1 4 N1 C2 C3 H8 CONECT C2 3 C1 O1 H10 CONECT C3 4 C1 C4 H11 H12 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 HXT CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H13 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C4 C8 C12 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT HXT 1 C5 CONECT H2 1 C6 CONECT H3 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT O1 1 C2 CONECT H8 1 C1 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C7 END HET 0AO 28 HETNAM 0AO (2S)-2-amino-3-naphthalen-1-ylpropanal FORMUL 0AO C13 H13 N1 O1 RESIDUE 0AP 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H10 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P1 CONECT P1 4 O3' O11 O21 O31 CONECT O11 1 P1 CONECT O21 2 P1 H11 CONECT O31 2 P1 H12 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H13 CONECT C6 3 N1 C5 H14 CONECT OP3 2 P H15 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H10 1 OP2 CONECT H11 1 O21 CONECT H12 1 O31 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 OP3 END HET 0AP 39 HETNAM 0AP 2'-deoxycytidine 3',5'-bis(dihydrogen phosphate) FORMUL 0AP C9 H15 N3 O10 P2 RESIDUE 0AR 31 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT C0B 3 O0C C1B NH2 CONECT O0C 1 C0B CONECT C1B 4 C0B H1B H1BA H1BB CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ C0B HNH2 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0AR 31 HETNAM 0AR N-[N-[(4S)-4-azanyl-5-hydroxy-5-oxo-pentyl]carbamimidoy HETNAM 2 0AR l]ethanamide FORMUL 0AR C8 H16 N4 O3 RESIDUE 0AS 83 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C2 C4 H3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 C10 H11 H12A CONECT C10 4 C1 C25 C9 C5 CONECT C25 4 C10 H251 H252 H253 CONECT C9 4 C10 C11 C8 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C18 C14 CONECT C18 4 C13 C19 C17 H18 CONECT C19 4 C18 C29 C20 H19 CONECT C29 4 C19 H291 H292 H293 CONECT C20 4 C19 C30 C21 H20 CONECT C30 4 C20 H301 H302 H303 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C17 H221 H222 CONECT C17 4 C18 C22 C28 C16 CONECT C28 3 C17 O29 O28 CONECT O29 2 C28 HO29 CONECT O28 1 C28 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C13 C15 C27 C8 CONECT C27 4 C14 H271 H272 H273 CONECT C8 4 C9 C14 C26 C7 CONECT C26 4 C8 H261 H262 H263 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C10 C6 C4 H5 CONECT C4 4 C3 C5 C24 C23 CONECT C24 4 C4 H241 H242 H243 CONECT C23 4 C4 O23 H231 H232 CONECT O23 2 C23 HO23 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H20 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO29 1 O29 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO23 1 O23 END HET 0AS 83 HETSYN 0AS (2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en- HETSYN 2 0AS 28-oic acid HETNAM 0AS asiatic acid FORMUL 0AS C30 H48 O5 RESIDUE 0AT 35 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N2 O71 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N2 3 C2 C7 HB CONECT O1 2 C1 HA CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT O71 1 C7 CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H15 CONECT O3P 2 P H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O1 CONECT H3 1 C3 CONECT HB 1 N2 CONECT H4 1 C4 CONECT HC 1 O3 CONECT H5 1 C5 CONECT HD 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H15 1 O2P CONECT H16 1 O3P END HET 0AT 35 HETNAM 0AT 2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-glucopyra HETNAM 2 0AT nose FORMUL 0AT C8 H16 N1 O9 P1 RESIDUE 0AU 34 CONECT P 4 OP1 OP2 O5' OXT CONECT OP1 1 P CONECT OP2 2 P H11 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 I CONECT C6 3 N1 C5 H6 CONECT I 1 C5 CONECT OXT 2 P H12 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H11 1 OP2 CONECT H12 1 OXT END HET 0AU 34 HETNAM 0AU 5-iodouridine 5'-(dihydrogen phosphate) FORMUL 0AU C9 H12 I1 N2 O9 P1 RESIDUE 0AV 40 CONECT P 4 OP1 OP2 O5' OXT CONECT OP1 1 P CONECT OP2 2 P H15 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 HA2 CONECT C4' 4 C5' O4' C3' HA CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HB CONECT O3' 2 C3' H3' CONECT C2' 4 C3' O2' C1' HD CONECT O2' 2 C2' CM CONECT C1' 4 O4' C2' N9 HC CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CM 4 O2' HMC1 HMC2 HMC3 CONECT OXT 2 P H16 CONECT H5'1 1 C5' CONECT HA2 1 C5' CONECT HA 1 C4' CONECT HB 1 C3' CONECT HC 1 C1' CONECT H3' 1 O3' CONECT HD 1 C2' CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT H15 1 OP2 CONECT H16 1 OXT END HET 0AV 40 HETNAM 0AV 2'-O-methyladenosine 5'-(dihydrogen phosphate) FORMUL 0AV C11 H16 N5 O7 P1 RESIDUE 0AY 37 CONECT N 3 CA H1N H2N CONECT CA 4 N CB B HA CONECT CB 4 CA CG H1B H2B CONECT CG 4 CB CD H1G H2G CONECT CD 4 CG CE H1D H2D CONECT CE 4 CD NZ H1E H2E CONECT NZ 3 CE H1NZ H2NZ CONECT B 3 CA OXT O CONECT OXT 2 B C1 CONECT C1 4 OXT C2 H11 H21 CONECT C2 4 C1 H12 H22 H32 CONECT O 2 B C3 CONECT C3 4 O C5 H13 H23 CONECT C5 4 C3 H15 H25 H35 CONECT H1N 1 N CONECT H2N 1 N CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1D 1 CD CONECT H2D 1 CD CONECT H1E 1 CE CONECT H2E 1 CE CONECT H1NZ 1 NZ CONECT H2NZ 1 NZ CONECT H11 1 C1 CONECT H21 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H32 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H35 1 C5 END HET 0AY 37 HETNAM 0AY diethyl [(1R)-1,5-diaminopentyl]boronate FORMUL 0AY C9 H23 B1 N2 O2 RESIDUE 0AZ 18 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD OD1 HG CONECT CD 4 N CG HD22 HD23 CONECT OD1 2 CG HD1 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD22 1 CD CONECT HD23 1 CD CONECT HD1 1 OD1 CONECT HXT 1 OXT END HET 0AZ 18 HETNAM 0AZ (4R)-4-hydroxy-D-proline FORMUL 0AZ C5 H9 N1 O3 RESIDUE 0B1 47 CONECT O1 1 C1 CONECT C1 3 O1 N2 C2 CONECT N2 3 C1 C5 C4 CONECT C5 4 N2 H1 H2 H3 CONECT C4 3 N2 N3 N1 CONECT N3 3 C4 H5 H6 CONECT N1 2 C4 C3 CONECT C3 3 N1 C2 C6 CONECT C2 3 C1 C3 H8 CONECT C6 4 C3 C21 C7 H10 CONECT C21 4 C6 C7 H11 H12 CONECT C7 4 C6 C21 C8 H13 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H14 CONECT C12 3 C13 C11 H15 CONECT C11 3 C12 C10 H16 CONECT C10 3 C11 C9 C14 CONECT C9 3 C8 C10 H17 CONECT C14 3 C10 C20 C15 CONECT C20 3 C14 C19 H18 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C16 H20 CONECT C16 3 C18 C15 O2 CONECT C15 3 C14 C16 H21 CONECT O2 2 C16 C17 CONECT C17 4 O2 H22 H23 H24 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H5 1 N3 CONECT H6 1 N3 CONECT H8 1 C2 CONECT H10 1 C6 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C7 CONECT H14 1 C13 CONECT H15 1 C12 CONECT H16 1 C11 CONECT H17 1 C9 CONECT H18 1 C20 CONECT H19 1 C19 CONECT H20 1 C18 CONECT H21 1 C15 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C17 END HET 0B1 47 HETNAM 0B1 2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cycloprop HETNAM 2 0B1 yl]-3-methylpyrimidin-4(3H)-one FORMUL 0B1 C21 H21 N3 O2 RESIDUE 0B2 38 CONECT N28 3 C29 H28 H2 CONECT C29 4 N28 C30 C31 H29 CONECT C30 4 C29 C41 H30 H31 CONECT C41 4 C30 C42 C46 H32 CONECT C42 4 C41 C43 H33 H34 CONECT C43 4 C42 C44 H35 H36 CONECT C44 4 C43 C45 H37 H38 CONECT C45 4 C44 C46 H39 H40 CONECT C46 4 C41 C45 H41 H42 CONECT C31 3 C29 O32 C37 CONECT O32 1 C31 CONECT C37 4 C31 C38 C39 H45 CONECT C38 4 C37 H46 H47 H48 CONECT C39 4 C37 O40 H49 H50 CONECT O40 2 C39 H51 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C30 CONECT H32 1 C41 CONECT H33 1 C42 CONECT H34 1 C42 CONECT H35 1 C43 CONECT H36 1 C43 CONECT H37 1 C44 CONECT H38 1 C44 CONECT H39 1 C45 CONECT H40 1 C45 CONECT H41 1 C46 CONECT H42 1 C46 CONECT H45 1 C37 CONECT H46 1 C38 CONECT H47 1 C38 CONECT H48 1 C38 CONECT H49 1 C39 CONECT H50 1 C39 CONECT H51 1 O40 CONECT H2 1 N28 END HET 0B2 38 HETNAM 0B2 (2S,4R)-2-amino-1-cyclohexyl-5-hydroxy-4-methylpentan-3 HETNAM 2 0B2 -one FORMUL 0B2 C12 H23 N1 O2 RESIDUE 0B3 37 CONECT O 1 C5 CONECT C5 3 O N3 C6 CONECT N3 3 C5 C4 C3 CONECT C4 4 N3 H1 H2 H3 CONECT C3 3 N3 N2 N1 CONECT N2 3 C3 H4 H5 CONECT N1 2 C3 C2 CONECT C6 4 C5 C2 H6 H7 CONECT C2 4 N1 C6 C1 C7 CONECT C1 4 C2 H8 H9 H10 CONECT C7 4 C2 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H15 CONECT C13 3 C14 C12 H16 CONECT C12 3 C13 C11 H17 CONECT C11 3 C12 C10 H18 CONECT C10 3 C9 C11 H19 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 N2 CONECT H5 1 N2 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C14 CONECT H16 1 C13 CONECT H17 1 C12 CONECT H18 1 C11 CONECT H19 1 C10 END HET 0B3 37 HETNAM 0B3 (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydro HETNAM 2 0B3 pyrimidin-4(3H)-one FORMUL 0B3 C14 H19 N3 O1 RESIDUE 0B4 38 CONECT O 1 C5 CONECT C5 3 O N3 C6 CONECT N3 3 C5 C4 C3 CONECT C4 4 N3 H1 H2 H3 CONECT C3 3 N3 N2 N1 CONECT N2 3 C3 H5 H6 CONECT N1 2 C3 C2 CONECT C6 4 C5 C2 H10 H11 CONECT C2 4 N1 C6 C1 C7 CONECT C1 4 C2 H12 H13 H14 CONECT C7 4 C2 C9 C8 H15 CONECT C9 4 C7 C8 H16 H17 CONECT C8 4 C7 C9 C10 H18 CONECT C10 3 C8 C15 C11 CONECT C15 3 C10 C14 H19 CONECT C14 3 C15 C13 H20 CONECT C13 3 C14 C12 H21 CONECT C12 3 C13 C11 H22 CONECT C11 3 C10 C12 H23 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H5 1 N2 CONECT H6 1 N2 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C7 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C8 CONECT H19 1 C15 CONECT H20 1 C14 CONECT H21 1 C13 CONECT H22 1 C12 CONECT H23 1 C11 END HET 0B4 38 HETNAM 0B4 (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropy HETNAM 2 0B4 l]-5,6-dihydropyrimidin-4(3H)-one FORMUL 0B4 C15 H19 N3 O1 RESIDUE 0BB 47 CONECT C1 4 N11 C12 H1 H1A CONECT O1 1 C10 CONECT C3 3 C4 C8 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N11 CONECT C8 3 C3 C7 N9 CONECT N9 3 C8 C10 C17 CONECT C10 3 O1 N9 N11 CONECT N11 3 C1 C7 C10 CONECT C12 4 C1 C13 H12 H12A CONECT C13 4 C12 C39 H13 H13A CONECT C17 4 N9 C18 H17 H17A CONECT C18 3 C17 C19 C22 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 S21 C26 CONECT S21 2 C20 C22 CONECT C22 3 C18 S21 H22 CONECT C23 3 C19 C24 C34 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C20 C25 H26 CONECT C34 4 C23 H34 H34A H34B CONECT C39 3 C13 O40 O41 CONECT O40 1 C39 CONECT O41 2 C39 HO41 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT HO41 1 O41 END HET 0BB 47 HETNAM 0BB 4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3- HETNAM 2 0BB dihydro-1H-benzimidazol-1-yl}butanoic acid FORMUL 0BB C21 H20 N2 O3 S1 RESIDUE 0BD 72 CONECT C1 4 C2 C6 O49 H1 CONECT C2 4 C1 C3 O55 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 O5 C57 H4 CONECT O5 2 C4 C6 CONECT C6 4 C1 O5 O16 H6 CONECT O7 2 C3 C10 CONECT O16 2 C6 C18 CONECT C18 4 O16 C19 C H18 CONECT C19 4 C18 C22 H19 H19A CONECT C22 4 C19 C14 C13 H22 CONECT O49 2 C1 HO49 CONECT O55 2 C2 HO55 CONECT C57 4 C4 O61 H57 H57A CONECT O61 2 C57 HO61 CONECT C10 4 O7 O71 C17 H10 CONECT C14 4 C22 H14 H14A H14B CONECT C13 4 C22 H13 H13A H13B CONECT C 4 C18 C12 H HA CONECT C12 4 C C16 C15 H12 CONECT C16 4 C12 H16 H16A H16B CONECT C15 4 C12 H15 H15A H15B CONECT O71 2 C10 C181 CONECT C17 4 C10 C191 O8 H31 CONECT C181 4 O71 C20 C21 H32 CONECT C191 4 C17 C20 O9 H33 CONECT C20 4 C181 C191 O10 H34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT HO49 1 O49 CONECT HO55 1 O55 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT HO61 1 O61 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H 1 C CONECT HA 1 C CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT O8 2 C17 H37 CONECT H31 1 C17 CONECT C21 4 C181 H35 O11 H36 CONECT H32 1 C181 CONECT O9 2 C191 H38 CONECT H33 1 C191 CONECT O10 2 C20 H39 CONECT H34 1 C20 CONECT H35 1 C21 CONECT O11 2 C21 H40 CONECT H36 1 C21 CONECT H37 1 O8 CONECT H38 1 O9 CONECT H39 1 O10 CONECT H40 1 O11 END HET 0BD 72 HETSYN 0BD 2,6-dimethyl-4-heptyl 4-O-methyl-beta-D-glucopyranoside HETNAM 0BD 3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranos HETNAM 2 0BD yl-beta-D-glucopyranoside FORMUL 0BD C21 H40 O11 RESIDUE 0BE 1 END HET 0BE 1 HETNAM 0BE BERYLLIUM FORMUL 0BE Be1 2+ RESIDUE 0BI 87 CONECT N1 3 C3 C50 HN1 CONECT C3 4 N1 C5 C52 H3 CONECT C5 4 C3 C8 H5 H5A CONECT C8 3 C5 C9 C16 CONECT C9 3 C8 C11 H9 CONECT C11 3 C9 C12 O18 CONECT C12 3 C11 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C8 C14 H16 CONECT O18 2 C11 C19 CONECT C19 4 O18 C22 H19 H19A CONECT C22 4 C19 C25 H22 H22A CONECT C25 4 C22 C28 H25 H25A CONECT C28 4 C25 N31 H28 H28A CONECT N31 3 C28 C33 HN31 CONECT C33 3 N31 C34 C40 CONECT C34 3 C33 C36 H34 CONECT C36 3 C34 C37 C50 CONECT C37 3 C36 C39 H37 CONECT C39 3 C37 C40 C42 CONECT C40 3 C33 C39 H40 CONECT C42 4 C39 O45 H42 H42A CONECT O45 2 C42 C46 CONECT C46 4 O45 H46 H46A H46B CONECT C50 3 N1 C36 O51 CONECT O51 1 C50 CONECT C52 4 C3 O54 C56 H52 CONECT O54 2 C52 HO54 CONECT C56 4 C52 N59 H56 H56A CONECT N59 3 C56 C61 HN59 CONECT C61 4 N59 C62 C65 C68 CONECT C62 4 C61 C65 H62 H62A CONECT C65 4 C61 C62 H65 H65A CONECT C68 3 C61 C69 C76 CONECT C69 3 C68 C71 H69 CONECT C71 3 C69 C72 C78 CONECT C72 3 C71 C74 H72 CONECT C74 3 C72 C76 H74 CONECT C76 3 C68 C74 H76 CONECT C78 4 C71 C80 C84 H78 CONECT C80 4 C78 H80 H80A H80B CONECT C84 4 C78 H84 H84A H84B CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN31 1 N31 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H52 1 C52 CONECT HO54 1 O54 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT HN59 1 N59 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT H69 1 C69 CONECT H72 1 C72 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H78 1 C78 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H80B 1 C80 CONECT H84 1 C84 CONECT H84A 1 C84 CONECT H84B 1 C84 END HET 0BI 87 HETSYN 0BI (S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyclopro HETSYN 2 0BI pylamino]-ethyl}-19-methoxymethyl-11-oxa 3,16-diaza-tri HETSYN 3 0BI cyclo[15.3.1.1*6,10*]docosa-1(21),6,8,10(22),17 ,19-hex HETSYN 4 0BI aen-2-one HETNAM 0BI (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]c HETNAM 2 0BI yclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16- HETNAM 3 0BI diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17, HETNAM 4 0BI 19-hexaen-2-one FORMUL 0BI C35 H45 N3 O4 RESIDUE 0BM 67 CONECT S10 4 O11 O12 C13 N9 CONECT O11 1 S10 CONECT O12 1 S10 CONECT C13 4 S10 H113 H213 H313 CONECT N9 3 S10 C8 HN9 CONECT C8 4 N9 C15 C7 H8 CONECT C15 3 C8 O16 N17 CONECT O16 1 C15 CONECT C7 4 C8 C6 H17 H27 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N17 3 C15 C21 C18 CONECT C21 4 N17 C22 C20 H21 CONECT C22 3 C21 O23 N24 CONECT O23 1 C22 CONECT C20 4 C21 C19 H120 H220 CONECT C19 4 C20 C18 H119 H219 CONECT C18 4 N17 C19 H118 H218 CONECT N24 3 C22 C25 HN24 CONECT C25 4 N24 C26 H125 H225 CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 H127 H227 CONECT C28 4 C27 N29 H128 H228 CONECT N29 3 C28 C30 C32 CONECT C30 4 N29 C31 H130 H230 CONECT C31 4 C26 C30 H131 H231 CONECT C32 3 N29 N33 N34 CONECT N33 3 C32 H133 H233 CONECT N34 2 C32 H134 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H313 1 C13 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H21 1 C21 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H118 1 C18 CONECT H218 1 C18 CONECT HN24 1 N24 CONECT H125 1 C25 CONECT H225 1 C25 CONECT H26 1 C26 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT H130 1 C30 CONECT H230 1 C30 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H133 1 N33 CONECT H233 1 N33 CONECT H134 1 N34 END HET 0BM 67 HETNAM 0BM N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpi HETNAM 2 0BM peridin-4-yl)methyl]-L-prolinamide FORMUL 0BM C22 H34 N6 O4 S1 RESIDUE 0BN 28 CONECT N 3 CA H H2 CONECT CA 4 N C C9 H1 CONECT C 3 CA O OXT CONECT O 1 C CONECT N2 3 C10 H3 H4 CONECT N3 2 C10 H5 CONECT C3 3 C4 C8 C9 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H8 CONECT C8 3 C3 C7 H9 CONECT C9 4 CA C3 H10 H11 CONECT C10 3 N2 N3 C6 CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 CA CONECT H3 1 N2 CONECT H4 1 N2 CONECT H5 1 N3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT HXT 1 OXT CONECT H2 1 N END HET 0BN 28 HETNAM 0BN 4-carbamimidoyl-L-phenylalanine FORMUL 0BN C10 H13 N3 O2 RESIDUE 0BR 50 CONECT CAX 4 OAB H1 H2 H3 CONECT OAB 2 CAX CAV CONECT CAV 3 OAB CAS CAW CONECT CAS 3 CAV CAP H4 CONECT CAP 3 CAS CAR CAN CONECT CAW 3 CAV CAU H5 CONECT CAU 3 CAW CAR H6 CONECT CAR 3 CAP CAU NAD CONECT NAD 2 CAR CAT CONECT CAT 3 NAD CAQ H7 CONECT CAQ 3 CAT CAN H8 CONECT CAN 3 CAP CAQ CAL CONECT CAL 4 CAN OAA CAF H9 CONECT OAA 2 CAL H10 CONECT CAF 4 CAL CAG NAC H11 CONECT CAG 4 CAF CAE H12 H13 CONECT CAE 4 CAG CAI CAH H14 CONECT CAI 4 CAE CAK H15 H16 CONECT CAK 4 CAI NAC H17 H18 CONECT NAC 3 CAF CAK CAJ CONECT CAJ 4 NAC CAH H20 H21 CONECT CAH 4 CAE CAJ CAM H22 CONECT CAM 4 CAH CAO H23 H24 CONECT CAO 4 CAM H25 H26 H27 CONECT H1 1 CAX CONECT H2 1 CAX CONECT H3 1 CAX CONECT H4 1 CAS CONECT H5 1 CAW CONECT H6 1 CAU CONECT H7 1 CAT CONECT H8 1 CAQ CONECT H9 1 CAL CONECT H10 1 OAA CONECT H11 1 CAF CONECT H12 1 CAG CONECT H13 1 CAG CONECT H14 1 CAE CONECT H15 1 CAI CONECT H16 1 CAI CONECT H17 1 CAK CONECT H18 1 CAK CONECT H20 1 CAJ CONECT H21 1 CAJ CONECT H22 1 CAH CONECT H23 1 CAM CONECT H24 1 CAM CONECT H25 1 CAO CONECT H26 1 CAO CONECT H27 1 CAO END HET 0BR 50 HETNAM 0BR (4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-o HETNAM 2 0BR l FORMUL 0BR C20 H26 N2 O2 RESIDUE 0BT 47 CONECT CAV 3 CAW CAU H1 CONECT CAW 3 CAV CAX H2 CONECT CAX 3 CAW I1 CAY CONECT I1 1 CAX CONECT CAY 3 CAX CAZ H3 CONECT CAZ 3 CAY CAU H4 CONECT CAU 3 CAV CAZ CAB CONECT CAB 4 CAU PAA OAH OAD CONECT PAA 4 CAB OBC OBA OBB CONECT OBC 2 PAA H5 CONECT OBA 1 PAA CONECT OBB 2 PAA H6 CONECT OAH 2 CAB CAG CONECT OAD 2 CAB CAC CONECT CAC 4 OAD CAE H7 H8 CONECT CAE 4 CAC OAF CAG H9 CONECT OAF 2 CAE CAJ CONECT CAG 4 OAH CAE CAI H10 CONECT CAI 4 CAG CAJ H11 H12 CONECT CAJ 4 OAF CAI N1 H13 CONECT N1 3 CAJ C6 C2 CONECT C6 3 N1 C5 H14 CONECT C5 3 C6 CAR C4 CONECT CAR 4 C5 H15 H16 H17 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H18 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H1 1 CAV CONECT H2 1 CAW CONECT H3 1 CAY CONECT H4 1 CAZ CONECT H5 1 OBC CONECT H6 1 OBB CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAE CONECT H10 1 CAG CONECT H11 1 CAI CONECT H12 1 CAI CONECT H13 1 CAJ CONECT H14 1 C6 CONECT H15 1 CAR CONECT H16 1 CAR CONECT H17 1 CAR CONECT H18 1 N3 END HET 0BT 47 HETNAM 0BT 1-{2-deoxy-3,5-O-[(4-iodophenyl)(phosphono)methylidene] HETNAM 2 0BT -beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H HETNAM 3 0BT ,3H)-dione FORMUL 0BT C17 H18 I1 N2 O8 P1 RESIDUE 0BU 92 CONECT OAA 1 CBP CONECT OAB 1 CBQ CONECT OAC 1 CBR CONECT OAD 2 SCI HOAD CONECT OAE 1 SCI CONECT OAF 1 SCJ CONECT OAG 1 SCJ CONECT OAH 1 SCK CONECT OAI 1 SCK CONECT OAJ 1 SCL CONECT OAK 2 SCL HOAK CONECT OAL 1 SCM CONECT OAM 1 SCM CONECT OAN 1 SCN CONECT OAO 2 SCN HOAO CONECT OAP 1 SCI CONECT OAQ 2 SCJ HOAQ CONECT OAR 2 SCK HOAR CONECT OAS 1 SCL CONECT OAT 2 SCM HOAT CONECT OAU 1 SCN CONECT CAV 3 CAX CAZ HAV CONECT CAW 3 CAY CBA HAW CONECT CAX 3 CAV CBS HAX CONECT CAY 3 CAW CBT HAY CONECT CAZ 3 CAV CBU HAZ CONECT CBA 3 CAW CBV HBA CONECT CBB 3 CBD CBY HBB CONECT CBC 3 CBE CBZ HBC CONECT CBD 3 CBB CCA HBD CONECT CBE 3 CBC CCB HBE CONECT CBF 3 CBS CBU HBF CONECT CBG 3 CBT CBV HBG CONECT CBH 3 CBW CCC HBH CONECT CBI 3 CBX CCD HBI CONECT CBJ 3 CBW CCE HBJ CONECT CBK 3 CBX CCF HBK CONECT NBL 3 CBP CBS HNBL CONECT NBM 3 CBP CBT HNBM CONECT NBN 3 CBQ CBY HNBN CONECT NBO 3 CBR CBZ HNBO CONECT CBP 3 OAA NBL NBM CONECT CBQ 3 OAB NBN CBU CONECT CBR 3 OAC NBO CBV CONECT CBS 3 CAX CBF NBL CONECT CBT 3 CAY CBG NBM CONECT CBU 3 CAZ CBF CBQ CONECT CBV 3 CBA CBG CBR CONECT CBW 3 CBH CBJ SCI CONECT CBX 3 CBI CBK SCJ CONECT CBY 3 CBB NBN CCG CONECT CBZ 3 CBC NBO CCH CONECT CCA 3 CBD CCE SCK CONECT CCB 3 CBE CCF SCL CONECT CCC 3 CBH CCG SCM CONECT CCD 3 CBI CCH SCN CONECT CCE 3 CBJ CCA CCG CONECT CCF 3 CBK CCB CCH CONECT CCG 3 CBY CCC CCE CONECT CCH 3 CBZ CCD CCF CONECT SCI 4 OAD OAE OAP CBW CONECT SCJ 4 OAF OAG OAQ CBX CONECT SCK 4 OAH OAI OAR CCA CONECT SCL 4 OAJ OAK OAS CCB CONECT SCM 4 OAL OAM OAT CCC CONECT SCN 4 OAN OAO OAU CCD CONECT HOAD 1 OAD CONECT HOAK 1 OAK CONECT HOAO 1 OAO CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HOAT 1 OAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HNBL 1 NBL CONECT HNBM 1 NBM CONECT HNBN 1 NBN CONECT HNBO 1 NBO END HET 0BU 92 HETSYN 0BU NF023 HETNAM 0BU 8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]ph HETNAM 2 0BU enyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-tr HETNAM 3 0BU isulfonic acid FORMUL 0BU C35 H26 N4 O21 S6 RESIDUE 0BV 29 CONECT OAA 1 CAB CONECT CAB 3 OAA CAL H1 CONECT CAL 4 CAB CAM H2 H3 CONECT CAM 3 CAL CAO CAK CONECT CAO 3 CAM CAH CAQ CONECT CAH 3 CAO CAD H4 CONECT CAD 3 CAH CAF H5 CONECT CAF 3 CAD CAJ H6 CONECT CAJ 3 CAF CAQ H7 CONECT CAQ 3 CAO CAJ CAP CONECT CAP 3 CAQ CAI CAN CONECT CAI 3 CAP CAE H8 CONECT CAE 3 CAI CAC H9 CONECT CAC 3 CAE CAG H10 CONECT CAG 3 CAC CAN H11 CONECT CAN 3 CAP CAG CAK CONECT CAK 3 CAM CAN H12 CONECT H1 1 CAB CONECT H2 1 CAL CONECT H3 1 CAL CONECT H4 1 CAH CONECT H5 1 CAD CONECT H6 1 CAF CONECT H7 1 CAJ CONECT H8 1 CAI CONECT H9 1 CAE CONECT H10 1 CAC CONECT H11 1 CAG CONECT H12 1 CAK END HET 0BV 29 HETSYN 0BV 9-ethylphenanthrene, oxidized and bound form HETNAM 0BV phenanthren-9-ylacetaldehyde FORMUL 0BV C16 H12 O1 RESIDUE 0BW 53 CONECT CAO 4 CAM NBB H1 H2 CONECT CAM 4 CAO NBA H3 H4 CONECT NBA 3 CAM CAC CAN CONECT CAC 4 NBA H6 H7 H8 CONECT CAN 4 NBA CAP H9 H10 CONECT CAP 4 CAN NBB H11 H12 CONECT NBB 3 CAO CAP CAZ CONECT CAZ 3 NBB CAJ CAY CONECT CAJ 3 CAZ CAI H13 CONECT CAI 3 CAJ CAX H14 CONECT CAX 3 CAI CAU CAL CONECT CAU 3 CAX OAE OAR CONECT OAE 1 CAU CONECT OAR 2 CAU CAA CONECT CAA 4 OAR H15 H16 H17 CONECT CAL 3 CAX CAY H18 CONECT CAY 3 CAZ CAL NAQ CONECT NAQ 3 CAY CAT H19 CONECT CAT 3 NAQ OAD CAW CONECT OAD 1 CAT CONECT CAW 3 CAT CAK CAH CONECT CAK 3 CAW CAV H20 CONECT CAH 3 CAW CAF H21 CONECT CAF 3 CAH CAG H22 CONECT CAG 3 CAF CAV H23 CONECT CAV 3 CAK CAG OAS CONECT OAS 2 CAV CAB CONECT CAB 4 OAS H24 H25 H26 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAM CONECT H4 1 CAM CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAP CONECT H12 1 CAP CONECT H13 1 CAJ CONECT H14 1 CAI CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAL CONECT H19 1 NAQ CONECT H20 1 CAK CONECT H21 1 CAH CONECT H22 1 CAF CONECT H23 1 CAG CONECT H24 1 CAB CONECT H25 1 CAB CONECT H26 1 CAB END HET 0BW 53 HETNAM 0BW methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin HETNAM 2 0BW -1-yl)benzoate FORMUL 0BW C21 H25 N3 O4 RESIDUE 0BX 37 CONECT C06 3 C11 C05 C07 CONECT C11 3 C06 O22 O23 CONECT C05 3 C06 C10 H1 CONECT C10 3 C05 C09 H2 CONECT C09 3 C10 C08 N01 CONECT C08 3 C09 C07 H3 CONECT C07 3 C06 C08 H4 CONECT N01 3 C09 C12 H5 CONECT C12 3 N01 N03 N02 CONECT N03 2 C12 C15 CONECT C15 3 N03 C14 H6 CONECT C14 3 C15 C13 H7 CONECT C13 3 C14 N02 N04 CONECT N02 2 C12 C13 CONECT N04 3 C13 C16 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C16 C20 H13 CONECT O22 2 C11 H14 CONECT O23 1 C11 CONECT H1 1 C05 CONECT H2 1 C10 CONECT H3 1 C08 CONECT H4 1 C07 CONECT H5 1 N01 CONECT H6 1 C15 CONECT H7 1 C14 CONECT H8 1 N04 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 O22 END HET 0BX 37 HETNAM 0BX 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid FORMUL 0BX C17 H14 N4 O2 RESIDUE 0BY 37 CONECT N01 3 C09 C12 H1 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 H2 CONECT C05 3 C06 C10 H3 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H6 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 N03 C14 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C16 C20 CL2 CONECT O25 1 C11 CONECT O26 2 C11 H13 CONECT CL2 1 C21 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 O26 END HET 0BY 37 HETNAM 0BY 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzo HETNAM 2 0BY ic acid FORMUL 0BY C17 H13 Cl1 N4 O2 RESIDUE 0BZ 37 CONECT F24 1 C21 CONECT N01 3 C09 C12 H1 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 H2 CONECT C05 3 C06 C10 H3 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H6 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 N03 C14 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 F24 C16 C20 CONECT O25 2 C11 H13 CONECT O26 1 C11 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 O25 END HET 0BZ 37 HETNAM 0BZ 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzo HETNAM 2 0BZ ic acid FORMUL 0BZ C17 H13 F1 N4 O2 RESIDUE 0C 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0C 35 HETNAM 0C L-CYTIDINE-5'-MONOPHOSPHATE FORMUL 0C C9 H14 N3 O8 P1 RESIDUE 0C0 47 CONECT N01 2 C05 C06 CONECT N02 2 C06 C07 CONECT N03 3 C07 C09 H1 CONECT N04 3 C06 C16 H2 CONECT C05 3 N01 C08 H3 CONECT C06 3 N01 N02 N04 CONECT C07 3 N02 N03 C08 CONECT C08 3 C05 C07 H4 CONECT C09 3 N03 C10 C14 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C09 C13 C15 CONECT C15 3 C14 C23 C27 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H11 CONECT C21 3 C16 C20 H12 CONECT C22 3 C19 O28 O29 CONECT C23 3 C15 C24 H13 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 C26 H15 CONECT C26 3 C25 C27 H16 CONECT C27 3 C15 C26 H17 CONECT O28 1 C22 CONECT O29 2 C22 H18 CONECT H1 1 N03 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 O29 END HET 0C0 47 HETNAM 0C0 4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic HETNAM 2 0C0 acid FORMUL 0C0 C23 H18 N4 O2 RESIDUE 0C1 54 CONECT C1 3 C2 C8 H1 CONECT C2 3 C1 C10 H2 CONECT C3 3 C4 C12 H3 CONECT C4 3 C3 C13 H4 CONECT C5 3 C9 C12 H5 CONECT C6 3 C7 C10 C11 CONECT C7 3 C6 C14 C18 CONECT C8 3 C1 C11 C21 CONECT C9 3 C5 C13 C24 CONECT C10 3 C2 C6 N1 CONECT C11 3 C6 C8 O5 CONECT C12 3 C3 C5 F1 CONECT C13 3 C4 C9 F2 CONECT C14 3 C7 C20 N1 CONECT C15 3 C16 C17 H6 CONECT C16 3 C15 C18 H7 CONECT C17 3 C15 N2 H8 CONECT C18 3 C7 C16 C19 CONECT C19 3 C18 N2 O1 CONECT C20 3 C14 N3 O2 CONECT C21 4 C8 C22 H10 H11 CONECT C22 4 C21 O5 H12 H13 CONECT C23 4 S1 H14 H15 H16 CONECT C24 4 C9 N1 H17 H18 CONECT N1 3 C10 C14 C24 CONECT N2 3 C17 C19 H9 CONECT N3 3 C20 S1 H19 CONECT O1 1 C19 CONECT O2 1 C20 CONECT O3 1 S1 CONECT O4 1 S1 CONECT O5 2 C11 C22 CONECT F1 1 C12 CONECT F2 1 C13 CONECT S1 4 C23 N3 O3 O4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 N3 CONECT H9 1 N2 END HET 0C1 54 HETNAM 0C1 6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2- HETNAM 2 0C1 dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7 HETNAM 3 0C1 -carboxamide FORMUL 0C1 C24 H19 F2 N3 O5 S1 RESIDUE 0C2 57 CONECT C1 3 C2 C8 H1 CONECT C2 3 C1 C10 H2 CONECT C3 3 C4 C12 H3 CONECT C4 3 C3 C13 H4 CONECT C5 3 C9 C12 H5 CONECT C6 3 C7 C10 C11 CONECT C7 3 C6 C14 C18 CONECT C8 3 C1 C11 C22 CONECT C9 3 C5 C13 C25 CONECT C10 3 C2 C6 N1 CONECT C11 3 C6 C8 O5 CONECT C12 3 C3 C5 F1 CONECT C13 3 C4 C9 F2 CONECT C14 3 C7 C20 N1 CONECT C15 3 C16 C17 H6 CONECT C16 3 C15 C18 H7 CONECT C17 3 C15 N2 H8 CONECT C18 3 C7 C16 C19 CONECT C19 3 C18 N2 O1 CONECT C20 3 C14 N3 O2 CONECT C21 4 C22 O5 H10 H11 CONECT C22 4 C8 C21 C23 H12 CONECT C23 4 C22 H13 H14 H15 CONECT C24 4 S1 H16 H17 H18 CONECT C25 4 C9 N1 H19 H20 CONECT N1 3 C10 C14 C25 CONECT N2 3 C17 C19 H9 CONECT N3 3 C20 S1 H21 CONECT O1 1 C19 CONECT O2 1 C20 CONECT O3 1 S1 CONECT O4 1 S1 CONECT O5 2 C11 C21 CONECT F1 1 C12 CONECT F2 1 C13 CONECT S1 4 C24 N3 O3 O4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 N3 CONECT H9 1 N2 END HET 0C2 57 HETNAM 0C2 (3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl) HETNAM 2 0C2 -8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[ HETNAM 3 0C2 2,3-e]indole-7-carboxamide FORMUL 0C2 C25 H21 F2 N3 O5 S1 RESIDUE 0C3 40 CONECT N01 2 C05 C06 CONECT N02 2 C06 C07 CONECT N03 3 C07 C09 H1 CONECT N04 3 C06 C16 H2 CONECT C05 3 N01 C08 H3 CONECT C06 3 N01 N02 N04 CONECT C07 3 N02 N03 C08 CONECT C08 3 C05 C07 H4 CONECT C09 3 N03 C10 C14 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C09 C13 C15 CONECT C15 4 C14 F25 F26 F27 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H11 CONECT C21 3 C16 C20 H12 CONECT C22 3 C19 O23 O24 CONECT O23 2 C22 H13 CONECT O24 1 C22 CONECT F25 1 C15 CONECT F26 1 C15 CONECT F27 1 C15 CONECT H1 1 N03 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 O23 END HET 0C3 40 HETNAM 0C3 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl) HETNAM 2 0C3 amino]benzoic acid FORMUL 0C3 C18 H13 F3 N4 O2 RESIDUE 0C4 37 CONECT BR2 1 C21 CONECT N01 3 C09 C12 H1 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 H2 CONECT C05 3 C06 C10 H3 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H6 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 N03 C14 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 BR2 C16 C20 CONECT O25 2 C11 H13 CONECT O26 1 C11 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 O25 END HET 0C4 37 HETNAM 0C4 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoi HETNAM 2 0C4 c acid FORMUL 0C4 C17 H13 Br1 N4 O2 RESIDUE 0C5 38 CONECT O01 1 C02 CONECT C02 3 O01 C03 O25 CONECT C03 3 C02 C04 C06 CONECT C04 3 C03 C05 H1 CONECT C05 3 C04 C08 H2 CONECT C06 3 C03 C07 H3 CONECT C07 3 C06 C08 H4 CONECT C08 3 C05 C07 N09 CONECT N09 3 C08 C10 H5 CONECT C10 3 N09 N11 N24 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 C22 CONECT N13 3 C12 C14 H6 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H7 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C14 C18 C20 CONECT C20 2 C19 N21 CONECT N21 1 C20 CONECT C22 3 C12 C23 H11 CONECT C23 3 C22 N24 H12 CONECT N24 2 C10 C23 CONECT O25 2 C02 H13 CONECT H1 1 C04 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 C07 CONECT H5 1 N09 CONECT H6 1 N13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 O25 END HET 0C5 38 HETNAM 0C5 4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoi HETNAM 2 0C5 c acid FORMUL 0C5 C18 H13 N5 O2 RESIDUE 0C6 37 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C07 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C05 C07 H4 CONECT C07 3 C02 C06 N08 CONECT N08 3 C07 C09 H5 CONECT C09 3 N08 C10 N25 CONECT C10 3 C09 C12 F11 CONECT C12 3 C10 N13 H6 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 N25 CONECT N15 3 C14 C16 H7 CONECT C16 3 N15 C17 C24 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 H9 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 O21 O22 CONECT O21 2 C20 H10 CONECT O22 1 C20 CONECT C23 3 C19 C24 H11 CONECT C24 3 C16 C23 H12 CONECT N25 2 C09 C14 CONECT F11 1 C10 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 C12 CONECT H7 1 N15 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 O21 CONECT H11 1 C23 CONECT H12 1 C24 END HET 0C6 37 HETNAM 0C6 4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}am HETNAM 2 0C6 ino)benzoic acid FORMUL 0C6 C17 H12 Cl1 F1 N4 O2 RESIDUE 0C7 39 CONECT CL2 1 C02 CONECT C02 3 CL2 C03 C07 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C05 C07 H4 CONECT C07 3 C02 C06 N08 CONECT N08 3 C07 C09 H5 CONECT C09 3 N08 C10 N26 CONECT C10 3 C09 C11 H6 CONECT C11 3 C10 N12 H7 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 N26 CONECT N14 3 C13 C15 H8 CONECT C15 3 N14 C16 C25 CONECT C16 3 C15 C17 H9 CONECT C17 3 C16 C18 H10 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 N20 N23 CONECT N20 3 C19 N21 H11 CONECT N21 2 N20 N22 CONECT N22 2 N21 N23 CONECT N23 2 C19 N22 CONECT C24 3 C18 C25 H12 CONECT C25 3 C15 C24 H13 CONECT N26 2 C09 C13 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 N14 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 N20 CONECT H12 1 C24 CONECT H13 1 C25 END HET 0C7 39 HETNAM 0C7 N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl] HETNAM 2 0C7 pyrimidine-2,4-diamine FORMUL 0C7 C17 H13 Cl1 N8 RESIDUE 0C8 41 CONECT N01 2 C05 C06 CONECT N02 2 C06 C07 CONECT N03 3 C07 C09 H1 CONECT N04 3 C06 C16 H2 CONECT C05 3 N01 C08 H3 CONECT C06 3 N01 N02 N04 CONECT C07 3 N02 N03 C08 CONECT C08 3 C05 C07 H4 CONECT C09 3 N03 C10 C14 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C09 C13 O25 CONECT C15 4 O25 F26 F27 F28 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H11 CONECT C21 3 C16 C20 H12 CONECT C22 3 C19 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 H13 CONECT O25 2 C14 C15 CONECT F26 1 C15 CONECT F27 1 C15 CONECT F28 1 C15 CONECT H1 1 N03 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 O24 END HET 0C8 41 HETNAM 0C8 4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl HETNAM 2 0C8 )amino]benzoic acid FORMUL 0C8 C18 H13 F3 N4 O3 RESIDUE 0C9 40 CONECT N01 3 C09 C12 H1 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 H2 CONECT C05 3 C06 C10 H3 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H6 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 N03 C14 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C16 C20 C22 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 H13 CONECT O24 1 C22 CONECT O25 1 C11 CONECT O26 2 C11 H14 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 O23 CONECT H14 1 O26 END HET 0C9 40 HETNAM 0C9 2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benz HETNAM 2 0C9 oic acid FORMUL 0C9 C18 H14 N4 O4 RESIDUE 0CA 74 CONECT C13 3 C14 C18 C35 CONECT C30 3 C31 C32 C29 CONECT C14 3 C13 C11 H1 CONECT C16 3 C21 N15 C17 CONECT C21 4 C16 C38 C39 H2 CONECT C22 3 C23 C25 C20 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 H4 CONECT C25 3 C22 C26 H5 CONECT C26 3 C25 C27 C31 CONECT C27 3 C24 C26 C28 CONECT C11 3 C14 C12 O10 CONECT N9 2 C7 H6 CONECT C2 4 C3 N1 H9 H10 CONECT C3 4 C2 C4 H11 H12 CONECT C4 4 C3 C5 O10 H13 CONECT C5 4 C4 C6 H14 H15 CONECT C6 4 C5 N1 H16 H17 CONECT C7 3 N9 N1 C8 CONECT C31 3 C30 C26 H19 CONECT C32 3 C30 N33 N34 CONECT N33 2 C32 H20 CONECT N34 3 C32 H21 H22 CONECT C29 3 C30 C28 H23 CONECT C28 3 C27 C29 H24 CONECT C20 4 C22 N15 H25 H26 CONECT N15 3 C16 C20 C19 CONECT C38 4 C21 H27 H28 H29 CONECT C39 4 C21 H30 H31 H32 CONECT C17 3 C16 C18 H33 CONECT C18 3 C13 C17 C19 CONECT C35 3 C13 O36 O37 CONECT O36 2 C35 H34 CONECT O37 1 C35 CONECT C19 3 N15 C18 C12 CONECT C12 3 C11 C19 H35 CONECT O10 2 C11 C4 CONECT N1 3 C2 C6 C7 CONECT C8 4 C7 H37 H38 H39 CONECT H1 1 C14 CONECT H2 1 C21 CONECT H3 1 C23 CONECT H4 1 C24 CONECT H5 1 C25 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C4 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H19 1 C31 CONECT H20 1 N33 CONECT H21 1 N34 CONECT H22 1 N34 CONECT H23 1 C29 CONECT H24 1 C28 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C38 CONECT H28 1 C38 CONECT H29 1 C38 CONECT H30 1 C39 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C17 CONECT H34 1 O36 CONECT H35 1 C12 CONECT H37 1 C8 CONECT H38 1 C8 CONECT H39 1 C8 CONECT H6 1 N9 END HET 0CA 74 HETNAM 0CA 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)- HETNAM 2 0CA ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-ind HETNAM 3 0CA ole-4-carboxylic acid FORMUL 0CA C31 H35 N5 O3 RESIDUE 0CB 69 CONECT C13 3 C14 C6 H1 CONECT C14 3 C13 C15 H2 CONECT C16 3 C5 C15 H3 CONECT C22 3 C15 N26 N24 CONECT C1 3 C2 C6 H4 CONECT C2 3 C1 C3 H5 CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H6 CONECT C5 3 C16 C4 C6 CONECT C6 3 C13 C1 C5 CONECT O36 1 S32 CONECT S32 4 O36 O38 C34 N30 CONECT O38 1 S32 CONECT C34 4 S32 C53 H7 H8 CONECT C53 3 C34 O57 O54 CONECT O57 2 C53 H9 CONECT O54 1 C53 CONECT N30 3 S32 C28 C40 CONECT C28 4 C3 N30 H10 H11 CONECT C15 3 C14 C16 C22 CONECT N26 3 C22 H12 H13 CONECT N24 2 C22 H14 CONECT C40 3 N30 C46 C42 CONECT C46 3 C40 C45 H15 CONECT C45 3 C46 C44 H16 CONECT C44 3 C45 C43 O59 CONECT C43 3 C44 C42 H17 CONECT C42 3 C40 C43 H18 CONECT O59 2 C44 C61 CONECT C61 4 O59 C67 C63 H19 CONECT C67 4 C61 C66 H20 H21 CONECT C66 4 C67 N65 H22 H23 CONECT N65 3 C66 C74 C64 CONECT C74 3 N65 C76 N82 CONECT C76 4 C74 H24 H25 H26 CONECT N82 2 C74 H27 CONECT C64 4 N65 C63 H28 H29 CONECT C63 4 C61 C64 H30 H31 CONECT H1 1 C13 CONECT H2 1 C14 CONECT H3 1 C16 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C34 CONECT H8 1 C34 CONECT H9 1 O57 CONECT H10 1 C28 CONECT H11 1 C28 CONECT H12 1 N26 CONECT H13 1 N26 CONECT H14 1 N24 CONECT H15 1 C46 CONECT H16 1 C45 CONECT H17 1 C43 CONECT H18 1 C42 CONECT H19 1 C61 CONECT H20 1 C67 CONECT H21 1 C67 CONECT H22 1 C66 CONECT H23 1 C66 CONECT H24 1 C76 CONECT H25 1 C76 CONECT H26 1 C76 CONECT H27 1 N82 CONECT H28 1 C64 CONECT H29 1 C64 CONECT H30 1 C63 CONECT H31 1 C63 END HET 0CB 69 HETNAM 0CB {[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-e HETNAM 2 0CB thanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic HETNAM 3 0CB acid FORMUL 0CB C27 H31 N5 O5 S1 RESIDUE 0CE 62 CONECT C1 3 C2 C12 C19 CONECT N1 2 N2 C6 CONECT O1 1 C14 CONECT C2 3 C1 C3 N4 CONECT N2 3 N1 C7 C8 CONECT O2 2 C22 C26 CONECT C3 3 C2 C4 C10 CONECT N3 2 C13 C14 CONECT C4 3 C3 C5 C11 CONECT N4 3 C2 C15 C18 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 C9 CONECT C7 3 N2 C5 H7 CONECT C8 4 N2 H8 H8A H8B CONECT C9 4 C6 C10 H9 H9A CONECT C10 4 C3 C9 H10 H10A CONECT C11 3 C4 C12 C14 CONECT C12 3 C1 C11 C13 CONECT C13 3 N3 C12 H13 CONECT C14 3 O1 N3 C11 CONECT C15 4 N4 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT C18 3 N4 C19 C28 CONECT C19 3 C1 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C27 CONECT C22 4 O2 C21 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 O2 C25 H26 H26A CONECT C27 3 C21 C28 H27 CONECT C28 3 C18 C27 H28 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 0CE 62 HETNAM 0CE 2-methyl-11-(1-methylethyl)-8-[(2S)-tetrahydro-2H-pyran HETNAM 2 0CE -2-yl]-2,11,12,13-tetrahydro-4H-indazolo[5,4-a]pyrrolo[ HETNAM 3 0CE 3,4-c]carbazol-4-one FORMUL 0CE C28 H28 N4 O2 RESIDUE 0CG 18 CONECT O20 1 P17 CONECT P17 4 O20 O18 O19 O16 CONECT O18 2 P17 H1 CONECT O19 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O14 O15 O29 CONECT O14 1 P13 CONECT O15 2 P13 H3 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 2 C28 C30 CONECT C30 2 C27 H6 CONECT H1 1 O18 CONECT H2 1 O19 CONECT H3 1 O15 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C30 END HET 0CG 18 HETNAM 0CG prop-2-yn-1-yl trihydrogen diphosphate FORMUL 0CG C3 H6 O7 P2 RESIDUE 0CH 26 CONECT O20 1 P17 CONECT P17 4 O20 O19 O18 O16 CONECT O19 2 P17 H1 CONECT O18 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O15 O14 O29 CONECT O15 2 P13 H3 CONECT O14 1 P13 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 4 C28 C30 H6 H7 CONECT C30 4 C27 C13 H8 H9 CONECT C13 4 C30 O33 H10 H11 CONECT O33 2 C13 H12 CONECT H1 1 O19 CONECT H2 1 O18 CONECT H3 1 O15 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C30 CONECT H9 1 C30 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 O33 END HET 0CH 26 HETNAM 0CH 4-hydroxybutyl trihydrogen diphosphate FORMUL 0CH C4 H12 O8 P2 RESIDUE 0CJ 27 CONECT O25 1 C13 CONECT C13 3 O25 C22 C30 CONECT C22 4 C13 H1 H2 H3 CONECT C30 4 C13 C27 H4 H5 CONECT C27 4 C30 C28 H6 H7 CONECT C28 4 C27 O29 H8 H9 CONECT O29 2 C28 P13 CONECT P13 4 O29 O15 O14 O16 CONECT O15 2 P13 H10 CONECT O14 1 P13 CONECT O16 2 P13 P17 CONECT P17 4 O16 O20 O18 O19 CONECT O20 1 P17 CONECT O18 2 P17 H11 CONECT O19 2 P17 H12 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C22 CONECT H4 1 C30 CONECT H5 1 C30 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 O15 CONECT H11 1 O18 CONECT H12 1 O19 END HET 0CJ 27 HETNAM 0CJ 4-oxopentyl trihydrogen diphosphate FORMUL 0CJ C5 H12 O8 P2 RESIDUE 0CK 45 CONECT C7 3 N2 C9 C13 CONECT N2 3 C7 C8 C15 CONECT C8 3 N2 N3 H1 CONECT N3 2 C8 C9 CONECT C9 3 C7 N3 C5 CONECT C10 3 C11 C13 H2 CONECT C11 3 C10 N4 H3 CONECT N4 2 C11 C12 CONECT C12 3 N4 N5 N1 CONECT N5 2 C12 C13 CONECT C13 3 C7 C10 N5 CONECT N1 3 C12 H4 H5 CONECT C14 4 C15 C19 H6 H7 CONECT C15 4 N2 C14 C16 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 4 C16 C18 H11 H12 CONECT C18 4 C17 C19 H13 H14 CONECT C19 4 C14 C18 H15 H16 CONECT C1 3 C2 C6 H17 CONECT C2 3 C1 C3 F1 CONECT C3 3 C2 C4 H18 CONECT C4 3 C3 C5 H19 CONECT C5 3 C9 C4 C6 CONECT C6 3 C1 C5 H20 CONECT F1 1 C2 CONECT H1 1 C8 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 N1 CONECT H5 1 N1 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C1 CONECT H18 1 C3 CONECT H19 1 C4 CONECT H20 1 C6 END HET 0CK 45 HETNAM 0CK 4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyr HETNAM 2 0CK imidin-2-amine FORMUL 0CK C19 H20 F1 N5 RESIDUE 0CL 11 CONECT CL1 1 C2 CONECT C2 4 CL1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 CL5 H4 H4A CONECT CL5 1 C4 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 END HET 0CL 11 HETNAM 0CL 1,3-dichloropropane FORMUL 0CL C3 H6 Cl2 RESIDUE 0CM 21 CONECT O12 2 P8 H1 CONECT P8 4 O12 O13 O9 O7 CONECT O13 1 P8 CONECT O9 2 P8 H2 CONECT O7 2 P8 P6 CONECT P6 4 O7 O10 O11 O5 CONECT O10 1 P6 CONECT O11 2 P6 H3 CONECT O5 2 P6 C4 CONECT C4 4 O5 C3 H4 H5 CONECT C3 2 C4 C2 CONECT C2 2 C3 C1 CONECT C1 4 C2 H6 H7 H8 CONECT H1 1 O12 CONECT H2 1 O9 CONECT H3 1 O11 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 END HET 0CM 21 HETNAM 0CM but-2-yn-1-yl trihydrogen diphosphate FORMUL 0CM C4 H8 O7 P2 RESIDUE 0CN 21 CONECT O15 2 P13 H1 CONECT P13 4 O15 O14 O16 O29 CONECT O14 1 P13 CONECT O16 2 P13 P17 CONECT P17 4 O16 O19 O18 O20 CONECT O19 1 P17 CONECT O18 2 P17 H2 CONECT O20 2 P17 H3 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 3 C28 C30 H6 CONECT C30 2 C27 C13 CONECT C13 3 C30 H10 H11 CONECT H1 1 O15 CONECT H2 1 O18 CONECT H3 1 O20 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H10 1 C13 CONECT H11 1 C13 END HET 0CN 21 HETNAM 0CN buta-2,3-dien-1-yl trihydrogen diphosphate FORMUL 0CN C4 H8 O7 P2 RESIDUE 0CO 76 CONECT C5 3 C4 C10 C6 CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 O3 H3 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 C10 O1 H1 CONECT C10 3 C5 C1 C19 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C17 C18 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 4 C8 C11 H9 H9A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C19 3 C10 H19 H19A CONECT O3 2 C3 HO3 CONECT O1 2 C1 HO1 CONECT C20 4 C17 C22 O21 C21 CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C28 C24 H23 CONECT C28 4 C23 O21 H28 H28A CONECT O21 2 C20 C28 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 O25 C27 CONECT C26 4 C25 H26 H26A H26B CONECT O25 2 C25 HO25 CONECT C27 4 C25 H27 H27A H27B CONECT C18 4 C13 H18 H18A H18B CONECT C21 4 C20 H21 H21A H21B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO3 1 O3 CONECT HO1 1 O1 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO25 1 O25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 0CO 76 HETNAM 0CO (1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methyl HETNAM 2 0CO propyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-di HETNAM 3 0CO ol FORMUL 0CO C28 H44 O4 RESIDUE 0CP 47 CONECT C1 4 O1 H1 H1A H1B CONECT N1 3 C16 C17 HN1 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C14 CONECT N2 3 C17 C18 HN2 CONECT O2 2 C3 C4 CONECT C3 3 C2 O2 C11 CONECT O3 1 C17 CONECT C4 4 O2 C5 C9 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 C10 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 C6 C9 H10 H10A CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C2 C13 H14 CONECT C15 4 C12 C16 C18 H15 CONECT C16 4 N1 C15 H16 H16A CONECT C17 3 N1 N2 O3 CONECT C18 4 N2 C15 H18 H18A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 END HET 0CP 47 HETNAM 0CP 5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp HETNAM 2 0CP henyl}tetrahydropyrimidin-2(1H)-one FORMUL 0CP C18 H24 N2 O3 RESIDUE 0CR 177 CONECT N1 3 S1 HN1 HN1A CONECT N2 2 N3 C71 CONECT N3 2 N2 N4 CONECT C01 4 C02 C21 H01 H01A CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 O01 CONECT C05 3 C04 C06 O02 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 C08 CONECT C08 4 C07 C09 H08 H08A CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 O04 CONECT C12 3 C11 C13 O05 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 C15 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O07 CONECT C19 3 C18 C20 O08 CONECT C20 3 C19 C21 H20 CONECT C21 3 C01 C16 C20 CONECT C22 4 C23 C42 H22 H22A CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O09 CONECT C26 3 C25 C27 O10 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C29 CONECT C29 4 C28 C30 H29 H29A CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 O03 CONECT C33 3 C32 C34 O11 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 C36 CONECT C36 4 C35 C37 H36 H36A CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 O06 CONECT C40 3 C39 C41 O12 CONECT C41 3 C40 C42 H41 CONECT C42 3 C22 C37 C41 CONECT C46 4 C47 O11 H46 H71 CONECT C47 4 C46 O01 H47 H721 CONECT C51 4 O03 H51 H51A H51B CONECT C52 4 C60 O12 H52 H73 CONECT C56 4 O09 H56 H56A H56B CONECT C57 4 O07 C70 H57 H57A CONECT C58 4 O02 C71 H58 H58A CONECT C59 4 O06 H59 H59A H59B CONECT C60 4 C52 O04 H60 H74 CONECT O01 2 C04 C47 CONECT O02 2 C05 C58 CONECT O03 2 C32 C51 CONECT O04 2 C11 C60 CONECT O05 2 C12 CT5 CONECT O06 2 C39 C59 CONECT O07 2 C18 C57 CONECT O08 2 C19 CT3 CONECT O09 2 C25 C56 CONECT O10 2 C26 C70 CONECT O11 2 C33 C46 CONECT O12 2 C40 C52 CONECT C61 3 C62 C67 S1 CONECT C62 3 C61 C64 H62 CONECT C64 3 C62 C65 H64 CONECT C65 3 C64 C66 C68 CONECT C66 3 C65 C67 H66 CONECT C67 3 C61 C66 H67 CONECT C68 4 C65 C69 H68 H68A CONECT C69 4 C68 N4 H69 H69A CONECT O13 1 S1 CONECT O14 1 S1 CONECT S1 4 N1 C61 O13 O14 CONECT C70 4 C57 O10 H70 H70A CONECT C71 3 N2 C58 C72 CONECT C72 3 C71 N4 H72 CONECT N4 3 N3 C69 C72 CONECT CT5 4 O05 CN5 HT5 HT5A CONECT CN5 3 CT5 CN6 NN7 CONECT CN6 3 CN5 NN9 HN6 CONECT NN7 2 CN5 NN8 CONECT NN8 2 NN7 NN9 CONECT NN9 3 CN6 NN8 CI5 CONECT CI5 4 NN9 CI6 HI5 HI5A CONECT CI6 4 CI5 CO5 HI6 HI6A CONECT CO5 3 CI6 O51 O52 CONECT O51 2 CO5 HO51 CONECT O52 1 CO5 CONECT CO3 3 O31 O32 CI4 CONECT O31 2 CO3 HO31 CONECT O32 1 CO3 CONECT CI3 4 CI4 NN6 HI3 HI3A CONECT CI4 4 CO3 CI3 HI4 HI4A CONECT NN4 2 NN5 CN3 CONECT NN5 2 NN4 NN6 CONECT NN6 3 CI3 NN5 CN4 CONECT CT3 4 O08 CN3 HT3 HT3A CONECT CN3 3 NN4 CT3 CN4 CONECT CN4 3 NN6 CN3 HN4 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H52 1 C52 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H56B 1 C56 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H59B 1 C59 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H70 1 C70 CONECT H70A 1 C70 CONECT H72 1 C72 CONECT HT5 1 CT5 CONECT HT5A 1 CT5 CONECT HN6 1 CN6 CONECT HI5 1 CI5 CONECT HI5A 1 CI5 CONECT HI6 1 CI6 CONECT HI6A 1 CI6 CONECT HO51 1 O51 CONECT HO31 1 O31 CONECT HI3 1 CI3 CONECT HI3A 1 CI3 CONECT HI4 1 CI4 CONECT HI4A 1 CI4 CONECT HT3 1 CT3 CONECT HT3A 1 CT3 CONECT HN4 1 CN4 CONECT H71 1 C46 CONECT H721 1 C47 CONECT H73 1 C52 CONECT H74 1 C60 END HET 0CR 177 HETSYN 0CR 3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl HETSYN 2 0CR )ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46 HETSYN 3 0CR -hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~3 HETSYN 4 0CR 4,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta HETSYN 5 0CR -1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,4 HETSYN 6 0CR 0,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2 HETSYN 7 0CR ,3-triazole-4,1-diyl)}dipropanoic acid HETNAM 0CR MoMo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)b HETNAM 2 0CR enzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-tr HETNAM 3 0CR iazol-1-yl)propanoic acid]-cryptophane-A FORMUL 0CR C74 H74 N10 O18 S1 RESIDUE 0CS 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT SG 3 CB OD1 OD2 CONECT OD1 1 SG CONECT OD2 2 SG OD3 CONECT OD3 2 OD2 HD3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD3 1 OD3 CONECT HXT 1 OXT END HET 0CS 17 HETNAM 0CS 3-[(S)-HYDROPEROXYSULFINYL]-L-ALANINE FORMUL 0CS C3 H7 N1 O5 S1 RESIDUE 0CT 14 CONECT NAF 3 CAH NAE H1 CONECT CAH 3 NAF CAC CAI CONECT CAC 3 CAH CAA H2 CONECT CAA 3 CAC CAB H3 CONECT CAB 3 CAA CAD H4 CONECT CAD 3 CAB CAI H5 CONECT CAI 3 CAH CAD NAG CONECT NAG 2 CAI NAE CONECT NAE 2 NAF NAG CONECT H1 1 NAF CONECT H2 1 CAC CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAD END HET 0CT 14 HETNAM 0CT 1H-benzotriazole FORMUL 0CT C6 H5 N3 RESIDUE 0CU 14 CONECT CAK 3 NAG CAJ CAI CONECT NAG 3 CAK NAE H1 CONECT NAE 2 NAG NAF CONECT NAF 2 NAE CAJ CONECT CAJ 3 CAK NAF CAD CONECT CAD 3 CAJ CAH H2 CONECT CAH 3 CAD CLA CAC CONECT CLA 1 CAH CONECT CAC 3 CAH CAI H3 CONECT CAI 3 CAK CAC CLB CONECT CLB 1 CAI CONECT H1 1 NAG CONECT H2 1 CAD CONECT H3 1 CAC END HET 0CU 14 HETNAM 0CU 5,7-dichloro-1H-benzotriazole FORMUL 0CU C6 H3 Cl2 N3 RESIDUE 0CV 44 CONECT C11 3 C8 C16 H11 CONECT C20 3 C15 C16 H20 CONECT C8 3 C11 C10 C7 CONECT C9 3 C7 C13 C12 CONECT C15 3 C20 C10 C23 CONECT C10 3 C8 C15 N14 CONECT C7 3 C8 C9 N1 CONECT C16 3 C11 C20 O21 CONECT C13 3 C9 C19 N18 CONECT C12 3 C9 N17 N14 CONECT C2 4 C3 N1 H21 H22 CONECT C6 4 C5 N1 H62 H61 CONECT C3 4 C2 N4 H32 H31 CONECT C5 4 C6 N4 H51 H52 CONECT C23 4 C15 H233 H232 H231 CONECT C19 4 C13 H193 H191 H192 CONECT C22 4 O21 H221 H223 H222 CONECT N18 2 C13 N17 CONECT N17 3 C12 N18 H17 CONECT N14 2 C10 C12 CONECT N1 3 C7 C2 C6 CONECT N4 3 C3 C5 H1 CONECT O21 2 C16 C22 CONECT H11 1 C11 CONECT H20 1 C20 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H233 1 C23 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H193 1 C19 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H223 1 C22 CONECT H222 1 C22 CONECT H17 1 N17 CONECT H1 1 N4 END HET 0CV 44 HETNAM 0CV 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3 HETNAM 2 0CV ,4-b]quinoline FORMUL 0CV C17 H21 N5 O1 RESIDUE 0CX 63 CONECT O4 1 C15 CONECT C15 3 O4 C16 C14 CONECT C16 4 C15 C24 C17 H1 CONECT C24 4 C16 H2 H3 H4 CONECT C17 4 C16 O5 C18 H5 CONECT O5 2 C17 H6 CONECT C18 4 C17 C19 H7 H8 CONECT C19 4 C18 C20 H9 H10 CONECT C20 4 C19 C21 H11 H12 CONECT C21 4 C20 C22 O1 H13 CONECT C22 4 C21 C23 H14 H15 CONECT C23 4 C22 H16 H17 H18 CONECT O1 2 C21 C1 CONECT C14 3 C15 C13 C3 CONECT C13 3 C14 C12 H20 CONECT C12 4 C13 C11 C4 H22 CONECT C11 4 C12 C10 C7 H23 CONECT C10 4 C11 C9 H24 H25 CONECT C9 4 C10 C8 O2 H26 CONECT C8 4 C9 C7 H27 H28 CONECT O2 2 C9 H29 CONECT C7 4 C11 C8 C6 H30 CONECT C6 3 C7 C5 H31 CONECT C5 3 C6 C4 H32 CONECT C4 4 C12 C5 C3 H33 CONECT C3 4 C14 C4 C2 H34 CONECT C2 4 C3 C1 H35 H36 CONECT C1 3 O1 C2 O3 CONECT O3 1 C1 CONECT H1 1 C16 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C24 CONECT H5 1 C17 CONECT H6 1 O5 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H20 1 C13 CONECT H22 1 C12 CONECT H23 1 C11 CONECT H24 1 C10 CONECT H25 1 C10 CONECT H26 1 C9 CONECT H27 1 C8 CONECT H28 1 C8 CONECT H29 1 O2 CONECT H30 1 C7 CONECT H31 1 C6 CONECT H32 1 C5 CONECT H33 1 C4 CONECT H34 1 C3 CONECT H35 1 C2 CONECT H36 1 C2 END HET 0CX 63 HETNAM 0CX (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-2,13-dihy HETNAM 2 0CX droxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b HETNAM 3 0CX -tetradecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7 HETNAM 4 0CX ,15-dione FORMUL 0CX C24 H34 O5 RESIDUE 0CZ 33 CONECT CAM 3 CAI CAS H1 CONECT CAI 3 CAM CAQ H2 CONECT CAQ 3 CAI OAA CAJ CONECT OAA 2 CAQ H3 CONECT CAJ 3 CAQ CAN H4 CONECT CAN 3 CAJ CAS H5 CONECT CAS 3 CAM CAN CAW CONECT CAW 4 CAS CAU CAV CAT CONECT CAU 4 CAW FAD FAE FAC CONECT FAD 1 CAU CONECT FAE 1 CAU CONECT FAC 1 CAU CONECT CAV 4 CAW FAG FAH FAF CONECT FAG 1 CAV CONECT FAH 1 CAV CONECT FAF 1 CAV CONECT CAT 3 CAW CAO CAP CONECT CAO 3 CAT CAK H6 CONECT CAK 3 CAO CAR H7 CONECT CAR 3 CAK OAB CAL CONECT OAB 2 CAR H8 CONECT CAL 3 CAR CAP H9 CONECT CAP 3 CAT CAL H10 CONECT H1 1 CAM CONECT H2 1 CAI CONECT H3 1 OAA CONECT H4 1 CAJ CONECT H5 1 CAN CONECT H6 1 CAO CONECT H7 1 CAK CONECT H8 1 OAB CONECT H9 1 CAL CONECT H10 1 CAP END HET 0CZ 33 HETSYN 0CZ BISPHENOL AF HETNAM 0CZ 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol FORMUL 0CZ C15 H10 F6 O2 RESIDUE 0D1 28 CONECT CAI 3 CAE CAQ H1 CONECT CAE 3 CAI CAO H2 CONECT CAO 3 CAE OAA CAF CONECT OAA 2 CAO H3 CONECT CAF 3 CAO CAJ H4 CONECT CAJ 3 CAF CAQ H5 CONECT CAQ 3 CAI CAJ CAN CONECT CAN 3 CAQ CAM CAR CONECT CAM 3 CAN CLD CLC CONECT CLD 1 CAM CONECT CLC 1 CAM CONECT CAR 3 CAN CAK CAL CONECT CAK 3 CAR CAG H6 CONECT CAG 3 CAK CAP H7 CONECT CAP 3 CAG OAB CAH CONECT OAB 2 CAP H8 CONECT CAH 3 CAP CAL H9 CONECT CAL 3 CAR CAH H10 CONECT H1 1 CAI CONECT H2 1 CAE CONECT H3 1 OAA CONECT H4 1 CAF CONECT H5 1 CAJ CONECT H6 1 CAK CONECT H7 1 CAG CONECT H8 1 OAB CONECT H9 1 CAH CONECT H10 1 CAL END HET 0D1 28 HETNAM 0D1 4,4'-(2,2-dichloroethene-1,1-diyl)diphenol FORMUL 0D1 C14 H10 Cl2 O2 RESIDUE 0D2 40 CONECT O20 1 C19 CONECT C19 3 O20 N16 C18 CONECT N16 3 C19 C15 H1 CONECT C18 4 C19 N17 C21 C5 CONECT N17 3 C18 C15 H2 CONECT C15 3 N16 N17 O14 CONECT O14 1 C15 CONECT C21 3 C18 C26 C22 CONECT C26 3 C21 C25 H3 CONECT C25 3 C26 C24 H4 CONECT C24 3 C25 C23 H5 CONECT C23 3 C24 C22 H6 CONECT C22 3 C21 C23 H7 CONECT C5 4 C18 N4 C1 C6 CONECT N4 3 C5 C3 H8 CONECT C3 3 N4 O13 N2 CONECT O13 1 C3 CONECT C1 3 C5 O12 N2 CONECT O12 1 C1 CONECT N2 3 C3 C1 H9 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C9 C11 H13 CONECT C11 3 C6 C10 H14 CONECT H1 1 N16 CONECT H2 1 N17 CONECT H3 1 C26 CONECT H4 1 C25 CONECT H5 1 C24 CONECT H6 1 C23 CONECT H7 1 C22 CONECT H8 1 N4 CONECT H9 1 N2 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C11 END HET 0D2 40 HETNAM 0D2 (4R,4'S)-4,4'-diphenyl-4,4'-biimidazolidine-2,2',5,5'-t HETNAM 2 0D2 etrone FORMUL 0D2 C18 H14 N4 O4 RESIDUE 0D3 43 CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C1 C3 C' H2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C' 4 C2 S' H'1 H'2 CONECT S' 2 C' HS' CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C4 HA2 HA3 CONECT C4 3 CA1 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 HN1 HN2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H'1 1 C' CONECT H'2 1 C' CONECT HS' 1 S' CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT HN1 1 N2 CONECT HN2 1 N2 END HET 0D3 43 HETNAM 0D3 N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinami HETNAM 2 0D3 de FORMUL 0D3 C15 H21 N3 O3 S1 RESIDUE 0D6 77 CONECT N1 3 C1 C2 C6 CONECT C1 3 N1 O1 N CONECT O1 1 C1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C11 4 C21 S1 H11 H12 CONECT C21 4 C11 C31 H211 H221 CONECT C31 4 C21 N2 C4 H3 CONECT N2 3 C C31 HN2 CONECT C4 4 C31 C51 H41 H42 CONECT C51 4 C4 C1' H511 H521 CONECT C1' 3 C51 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C12 3 C22 C61 H1 CONECT C22 3 C12 C32 H2 CONECT C32 3 C22 C41 H33 CONECT C41 3 C32 S1 C52 CONECT S1 4 C11 C41 O11 O2 CONECT O11 1 S1 CONECT O2 1 S1 CONECT C52 3 C41 C61 H5 CONECT C61 3 C12 C52 H6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H211 1 C21 CONECT H221 1 C21 CONECT H3 1 C31 CONECT HN2 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H511 1 C51 CONECT H521 1 C51 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1 1 C12 CONECT H2 1 C22 CONECT H33 1 C32 CONECT H5 1 C52 CONECT H6 1 C61 END HET 0D6 77 HETSYN 0D6 APC3328 HETNAM 0D6 N-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-N~2 HETNAM 2 0D6 ~-(piperazin-1-ylcarbonyl)-L-leucinamide FORMUL 0D6 C28 H40 N4 O4 S1 RESIDUE 0D8 14 CONECT OH 2 C8 H2 CONECT N3 3 CA3 H3 H1 CONECT CA3 4 N3 C7 HA21 HA3 CONECT C7 4 CA3 C8 H89 H99 CONECT C8 4 OH C7 H14 H24 CONECT H3 1 N3 CONECT HA21 1 CA3 CONECT HA3 1 CA3 CONECT H14 1 C8 CONECT H24 1 C8 CONECT H89 1 C7 CONECT H99 1 C7 CONECT H2 1 OH CONECT H1 1 N3 END HET 0D8 14 HETNAM 0D8 3-aminopropan-1-ol FORMUL 0D8 C3 H9 N1 O1 RESIDUE 0DB 67 CONECT CA 4 CB1 CB2 CH2 HA1 CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH CONECT CB2 3 CA OG1 OG2 CONECT OG1 1 CB2 CONECT OG2 2 CB2 HO2 CONECT CH2 4 CA CA1 HH21 HH22 CONECT CA1 4 CH2 CB11 CB21 C CONECT CB11 4 CA1 CG1 HB13 HB14 CONECT CB21 4 CA1 CG2 HB21 HB22 CONECT CG1 4 CB11 CG2 HG11 HG12 CONECT CG2 4 CB21 CG1 HG21 HG22 CONECT C 3 CA1 O N CONECT O 1 C CONECT N 3 C CA2 H CONECT CA2 4 N C1 CB HA CONECT C1 3 CA2 O1 OXT CONECT O1 1 C1 CONECT CB 4 CA2 CG3 HB2 HB3 CONECT CG3 3 CB CD1 CD2 CONECT CD1 3 CG3 NE1 HD1 CONECT CD2 3 CG3 CE21 CE3 CONECT NE1 3 CD1 CE21 HE11 CONECT CE21 3 CD2 NE1 CZ21 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ21 3 CE21 CH21 HZ21 CONECT CZ3 3 CE3 CH21 HZ3 CONECT CH21 3 CZ21 CZ3 HH2 CONECT OXT 2 C1 HXT CONECT HA1 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH 1 CH CONECT HO2 1 OG2 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HB13 1 CB11 CONECT HB14 1 CB11 CONECT HB21 1 CB21 CONECT HB22 1 CB21 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT H 1 N CONECT HA 1 CA2 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE11 1 NE1 CONECT HE3 1 CE3 CONECT HZ21 1 CZ21 CONECT HZ3 1 CZ3 CONECT HH2 1 CH21 CONECT HXT 1 OXT END HET 0DB 67 HETSYN 0DB CCT HETNAM 0DB N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbony HETNAM 2 0DB l)-L-tryptophan FORMUL 0DB C28 H32 N2 O5 RESIDUE 0DC 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0DC 34 HETNAM 0DC 2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE FORMUL 0DC C9 H14 N3 O7 P1 RESIDUE 0DF 28 CONECT O1 1 C3 CONECT C3 3 O1 N1 N2 CONECT N1 3 C3 C7 C2 CONECT C7 4 N1 H1 H2 H3 CONECT C2 3 N1 C6 C1 CONECT C6 3 C2 C5 H4 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 N3 H5 CONECT N3 2 C4 C1 CONECT C1 3 C2 N3 N2 CONECT N2 3 C3 C1 H6 CONECT C8 3 C5 C13 C9 CONECT C13 3 C8 C12 H7 CONECT C12 3 C13 C11 H8 CONECT C11 3 C12 C10 H9 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H11 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 C4 CONECT H6 1 N2 CONECT H7 1 C13 CONECT H8 1 C12 CONECT H9 1 C11 CONECT H10 1 C10 CONECT H11 1 C9 END HET 0DF 28 HETNAM 0DF 1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin- HETNAM 2 0DF 2-one FORMUL 0DF C13 H11 N3 O1 RESIDUE 0DG 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET 0DG 37 HETNAM 0DG 2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE FORMUL 0DG C10 H14 N5 O7 P1 RESIDUE 0DI 48 CONECT C1 4 N1 C2 H1 H1A CONECT F1 1 C19 CONECT N1 3 C1 C4 C14 CONECT O1 1 C5 CONECT CL1 1 C10 CONECT C2 4 C1 N2 H2 H2A CONECT F2 1 C16 CONECT N2 3 C2 C3 C5 CONECT O2 1 C14 CONECT C3 4 N2 C4 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C3 H4 H4A CONECT C5 3 O1 N2 C6 CONECT C6 4 N3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 CL1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 N1 O2 C15 CONECT C15 3 C14 C16 C20 CONECT C16 3 F2 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 F1 C18 C20 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 END HET 0DI 48 HETNAM 0DI (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzo HETNAM 2 0DI yl)piperazin-1-yl]propan-1-one FORMUL 0DI C20 H20 Cl1 F2 N3 O2 RESIDUE 0DJ 32 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 N6 N9 CONECT N6 2 C1 C5 CONECT N7 3 C4 C8 C10 CONECT C8 3 N7 N9 O11 CONECT N9 3 C5 C8 H3 CONECT C10 4 N7 H4 H5 H6 CONECT O11 1 C8 CONECT C12 3 C2 C13 C17 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H10 CONECT C18 3 C16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 H11 H12 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 N9 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 N20 CONECT H12 1 N20 END HET 0DJ 32 HETNAM 0DJ 3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin- HETNAM 2 0DJ 6-yl)benzamide FORMUL 0DJ C14 H12 N4 O2 RESIDUE 0DN 30 CONECT O4 1 C6 CONECT C6 3 O4 N2 N1 CONECT N2 3 C6 C7 H1 CONECT C7 3 N2 O3 C8 CONECT O3 1 C7 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 H2 H3 H4 CONECT C9 3 C8 N1 H5 CONECT N1 3 C6 C9 C4 CONECT C4 4 N1 C3 O1 H6 CONECT C3 4 C4 C2 H7 H8 CONECT C2 4 C3 O2 C1 H9 CONECT O2 2 C2 H10 CONECT O1 2 C4 C1 CONECT C1 4 C2 O1 C5 H11 CONECT C5 4 C1 F1 H12 H13 CONECT F1 1 C5 CONECT H1 1 N2 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C9 CONECT H6 1 C4 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 O2 CONECT H11 1 C1 CONECT H12 1 C5 CONECT H13 1 C5 END HET 0DN 30 HETNAM 0DN 5'-deoxy-5'-fluorothymidine FORMUL 0DN C10 H13 F1 N2 O4 RESIDUE 0DO 92 CONECT C1 3 C2 O1 N CONECT C2 4 C1 O1' H21 H22 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' CM2 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' CM6 CONECT CM2 4 C2' HM21 HM22 HM23 CONECT CM6 4 C6' HM61 HM62 HM63 CONECT O1 1 C1 CONECT O1' 2 C2 C1' CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 4 CA OXT CM HC CONECT OXT 2 C HOR CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C N1 HM2 HM3 CONECT N1 3 CM C21 C6 CONECT C21 4 N1 C3 C7 H2 CONECT C3 4 C21 C4 H31 H32 CONECT C4 4 C3 C5 S H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 3 C21 O N2 CONECT O 1 C7 CONECT N11 2 C22 C61 CONECT C22 3 N11 C31 H23 CONECT C31 3 C22 C41 H3 CONECT C41 3 C31 C51 S CONECT C51 3 C41 C61 H5 CONECT C61 3 N11 C51 H6 CONECT S 4 C4 C41 O1S O2S CONECT O1S 1 S CONECT O2S 1 S CONECT N2 3 C7 C1'1 HN CONECT C1'1 4 N2 C2'1 C3'1 C4'1 CONECT C2'1 4 C1'1 H2'1 H2'2 H2'3 CONECT C3'1 4 C1'1 H3'1 H3'2 H3'3 CONECT C4'1 4 C1'1 H4'1 H4'2 H4'3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HOR 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C21 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H23 1 C22 CONECT H3 1 C31 CONECT H5 1 C51 CONECT H6 1 C61 CONECT HN 1 N2 CONECT H2'1 1 C2'1 CONECT H2'2 1 C2'1 CONECT H2'3 1 C2'1 CONECT H3'1 1 C3'1 CONECT H3'2 1 C3'1 CONECT H3'3 1 C3'1 CONECT H4'1 1 C4'1 CONECT H4'2 1 C4'1 CONECT H4'3 1 C4'1 END HET 0DO 92 HETNAM 0DO (2R,4S)-N-tert-butyl-1-[(2S,3S)-3-{[(2,6-dimethylphenox HETNAM 2 0DO y)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-y HETNAM 3 0DO lsulfonyl)piperidine-2-carboxamide FORMUL 0DO C35 H46 N4 O6 S1 RESIDUE 0DQ 19 CONECT N25 3 C26 H25 H2 CONECT C26 3 N25 C27 S30 CONECT C27 3 C26 N28 C31 CONECT N28 2 C27 N29 CONECT N29 2 N28 S30 CONECT S30 2 C26 N29 CONECT C31 3 C27 C32 C36 CONECT C32 3 C31 C33 H26 CONECT C33 3 C32 C34 H27 CONECT C34 3 C33 C35 H28 CONECT C35 3 C34 C36 H29 CONECT C36 3 C31 C35 H30 CONECT H25 1 N25 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C34 CONECT H29 1 C35 CONECT H30 1 C36 CONECT H2 1 N25 END HET 0DQ 19 HETNAM 0DQ 4-phenyl-1,2,3-thiadiazol-5-amine FORMUL 0DQ C8 H7 N3 S1 RESIDUE 0DS 68 CONECT C11 4 C21 C2 H12 H13 CONECT C21 3 C11 O21 N3 CONECT O21 1 C21 CONECT N3 3 C21 O3 HN CONECT O3 2 N3 HO CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C11 C1 C3 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 CM4 H4 CONECT C5 4 C4 H51 H52 H53 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C6 CB1 HA1 CONECT C6 3 CA1 O2 N2 CONECT O2 1 C6 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE1 HD1 CONECT CD21 3 CG1 CE2 HD2 CONECT CE1 3 CD11 CZ HE1 CONECT CE2 3 CD21 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N2 3 C6 HN1 HN2 CONECT H12 1 C11 CONECT H13 1 C11 CONECT HN 1 N3 CONECT HO 1 O3 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1 CD11 CONECT HD2 1 CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN1 1 N2 CONECT HN2 1 N2 END HET 0DS 68 HETSYN 0DS ICI U24522 HETNAM 0DS N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentano HETNAM 2 0DS yl}-L-leucyl-L-phenylalaninamide FORMUL 0DS C23 H36 N4 O5 RESIDUE 0DT 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET 0DT 36 HETNAM 0DT 2'-DEOXY-L-RIBO-FURANOSYL THYMIDINE-5'-MONOPHOSPHATE FORMUL 0DT C10 H15 N2 O8 P1 RESIDUE 0DU 54 CONECT C10 3 C09 C11 C31 CONECT C13 3 C12 C14 C30 CONECT C15 4 C14 N16 C27 H15 CONECT C17 3 N16 O18 C19 CONECT C20 3 C22 C19 CL1 CONECT C22 3 C20 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 N34 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C09 CONECT C05 4 C04 F06 F07 F08 CONECT F06 1 C05 CONECT F07 1 C05 CONECT F08 1 C05 CONECT C09 3 C10 C04 C32 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 4 C13 C15 H14 H14A CONECT N16 3 C15 C17 HN16 CONECT O18 1 C17 CONECT C19 3 C17 C20 C25 CONECT CL1 1 C20 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C19 CL2 CONECT CL2 1 C25 CONECT C27 3 C15 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 HO29 CONECT C30 3 C13 C31 H30 CONECT C31 3 C10 C30 H31 CONECT C32 3 C09 O33 N34 CONECT O33 1 C32 CONECT N34 3 C02 C32 C35 CONECT C35 4 N34 H35 H35A H35B CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN16 1 N16 CONECT H23 1 C23 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET 0DU 54 HETNAM 0DU N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(triflu HETNAM 2 0DU oromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine FORMUL 0DU C24 H19 Cl2 F3 N2 O4 RESIDUE 0DV 76 CONECT CAQ 4 CAP H1 H2 H3 CONECT CAP 4 CAQ CAR CAN H4 CONECT CAR 4 CAP H5 H6 H7 CONECT CAN 3 CAP CAF CAM CONECT CAF 3 CAN CAE CAG CONECT CAM 4 CAN CAL H8 H9 CONECT CAL 4 CAM CAE H10 H11 CONECT CAE 4 CAF CAL CAO CAD CONECT CAO 4 CAE H12 H13 H14 CONECT CAD 3 CAE CAC H15 CONECT CAC 3 CAD CAK CAB CONECT CAK 4 CAC CAV CAJ H16 CONECT CAV 4 CAK OBH H17 H18 CONECT OBH 2 CAV H19 CONECT CAJ 4 CAK CAI H20 H21 CONECT CAI 4 CAJ CAB H22 H23 CONECT CAB 4 CAC CAI CAA H24 CONECT CAA 4 CAB CAS CAH H25 CONECT CAS 4 CAA H26 H27 H28 CONECT CAH 4 CAA OAU CAG H29 CONECT OAU 2 CAH H30 CONECT CAG 4 CAF CAH O1 H31 CONECT O1 2 CAG C1 CONECT C1 4 O1 O5 C2 H32 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H33 CONECT C6 4 C5 O6 H34 H35 CONECT O6 2 C6 H36 CONECT C4 4 C5 O4 C3 H37 CONECT O4 2 C4 H38 CONECT C3 4 C4 O3 C2 H39 CONECT O3 2 C3 H40 CONECT C2 4 C1 C3 O2 H41 CONECT O2 2 C2 H42 CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAQ CONECT H4 1 CAP CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 CAR CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAD CONECT H16 1 CAK CONECT H17 1 CAV CONECT H18 1 CAV CONECT H19 1 OBH CONECT H20 1 CAJ CONECT H21 1 CAJ CONECT H22 1 CAI CONECT H23 1 CAI CONECT H24 1 CAB CONECT H25 1 CAA CONECT H26 1 CAS CONECT H27 1 CAS CONECT H28 1 CAS CONECT H29 1 CAH CONECT H30 1 OAU CONECT H31 1 CAG CONECT H32 1 C1 CONECT H33 1 C5 CONECT H34 1 C6 CONECT H35 1 C6 CONECT H36 1 O6 CONECT H37 1 C4 CONECT H38 1 O4 CONECT H39 1 C3 CONECT H40 1 O3 CONECT H41 1 C2 CONECT H42 1 O2 END HET 0DV 76 HETSYN 0DV Fusicoccin H HETNAM 0DV (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(hydroxymethyl)- HETNAM 2 0DV 6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-d HETNAM 3 0DV ecahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-gulopy HETNAM 4 0DV ranoside FORMUL 0DV C26 H42 O8 RESIDUE 0DX 126 CONECT CAA 4 NCA HAA HAAA HAAB CONECT CAB 4 NCB HAB HABA HABB CONECT OAE 1 CBQ CONECT OAF 1 CBR CONECT OAG 1 CBS CONECT OAH 1 CBT CONECT CAI 3 CBP CBU HAI CONECT CAJ 3 CBO CBV HAJ CONECT CAK 4 CAO CAQ HAK HAKA CONECT CAL 4 CAP CAR HAL HALA CONECT CAM 4 CAS CBK HAM HAMA CONECT CAN 4 CAT CBL HAN HANA CONECT CAO 4 CAK NBM HAO HAOA CONECT CAP 4 CAL NBN HAP HAPA CONECT CAQ 4 CAK NCE HAQ HAQA CONECT CAR 4 CAL NCF HAR HARA CONECT CAS 4 CAM NCG HAS HASA CONECT CAT 4 CAN NCH HAT HATA CONECT CAU 4 CBC NCA HAU HAUA CONECT CAV 4 CBD NCA HAV HAVA CONECT CAW 4 CBE NCB HAW HAWA CONECT CAX 4 CBF NCB HAX HAXA CONECT CAY 4 CBG OCC HAY HAYA CONECT CAZ 4 CBH OCC HAZ HAZA CONECT CBA 4 CBI OCD HBA HBAA CONECT CBB 4 CBJ OCD HBB HBBA CONECT CBC 4 CAU NCE HBC HBCA CONECT CBD 4 CAV NCE HBD HBDA CONECT CBE 4 CAW NCF HBE HBEA CONECT CBF 4 CAX NCF HBF HBFA CONECT CBG 4 CAY NCG HBG HBGA CONECT CBH 4 CAZ NCG HBH HBHA CONECT CBI 4 CBA NCH HBI HBIA CONECT CBJ 4 CBB NCH HBJ HBJA CONECT CBK 4 CAM NCI HBK HBKA CONECT CBL 4 CAN NCJ HBL HBLA CONECT NBM 3 CAO CBO HNBM CONECT NBN 3 CAP CBP HNBN CONECT CBO 3 CAJ NBM CBW CONECT CBP 3 CAI NBN CBX CONECT CBQ 3 OAE CBU NCI CONECT CBR 3 OAF CBV NCJ CONECT CBS 3 OAG CBW NCI CONECT CBT 3 OAH CBX NCJ CONECT CBU 3 CAI CBQ CBY CONECT CBV 3 CAJ CBR CBZ CONECT CBW 3 CBO CBS CBY CONECT CBX 3 CBP CBT CBZ CONECT CBY 3 CBU CBW CBZ CONECT CBZ 3 CBV CBX CBY CONECT NCA 3 CAA CAU CAV CONECT NCB 3 CAB CAW CAX CONECT OCC 2 CAY CAZ CONECT OCD 2 CBA CBB CONECT NCE 3 CAQ CBC CBD CONECT NCF 3 CAR CBE CBF CONECT NCG 3 CAS CBG CBH CONECT NCH 3 CAT CBI CBJ CONECT NCI 3 CBK CBQ CBS CONECT NCJ 3 CBL CBR CBT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HNBM 1 NBM CONECT HNBN 1 NBN END HET 0DX 126 HETNAM 0DX 4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bi HETNAM 2 0DX s[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthrolin HETNAM 3 0DX e-1,3,6,8(2H,7H)-tetrone FORMUL 0DX C44 H66 N10 O6 RESIDUE 0DY 55 CONECT N 3 OH C1 HN CONECT OH 2 N HOH CONECT C1 3 N O1 CA CONECT O1 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 OD1 ND2 CONECT OD1 1 CG1 CONECT ND2 3 CG1 HD24 HD25 CONECT N2 3 C2 CB2 HN1 CONECT CB2 4 N2 CG2 HB11 HB22 CONECT CG2 3 CB2 CD11 CD21 CONECT CD11 3 CG2 CE1 HD14 CONECT CE1 3 CD11 CZ HC11 CONECT CD21 3 CG2 CE2 HC21 CONECT CE2 3 CD21 CZ NE2 CONECT CZ 3 CE1 CE2 HCZ1 CONECT NE2 3 CE2 HE21 HE22 CONECT HN 1 N CONECT HOH 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD24 1 ND2 CONECT HD25 1 ND2 CONECT HN1 1 N2 CONECT HB11 1 CB2 CONECT HB22 1 CB2 CONECT HD14 1 CD11 CONECT HC11 1 CE1 CONECT HC21 1 CD21 CONECT HCZ1 1 CZ CONECT HE21 1 NE2 CONECT HE22 1 NE2 END HET 0DY 55 HETSYN 0DY HONH-iBM-Asn-NHBn(m-NH2) HETNAM 0DY N~1~-(3-aminobenzyl)-N~2~-[(2R)-2-(hydroxycarbamoyl)-4- HETNAM 2 0DY methylpentanoyl]-L-aspartamide FORMUL 0DY C18 H27 N5 O5 RESIDUE 0E5 23 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 C19 O3 CONECT C4 4 C3 H6 H7 H8 CONECT N1 3 C19 H30 H10 CONECT C19 4 C3 N1 C20 H31 CONECT C20 3 C19 O6 OXT CONECT O6 1 C20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H30 1 N1 CONECT H31 1 C19 CONECT OXT 2 C20 HXT CONECT HXT 1 OXT CONECT H10 1 N1 CONECT O3 2 C3 H9 CONECT H9 1 O3 END HET 0E5 23 HETNAM 0E5 (2S,3R)-2-azanyl-3-methyl-3-oxidanyl-pentanoic acid FORMUL 0E5 C6 H13 N1 O3 RESIDUE 0E6 69 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N3 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C21 3 O21 C31 C11 CONECT O21 1 C21 CONECT C31 4 C21 N3 C41 H3 CONECT N3 3 C C31 HN32 CONECT C41 4 C31 O' H411 H42 CONECT O' 2 C41 C' CONECT C' 4 O' C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C11 4 C21 CL H11 H12 CONECT CL 1 C11 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H3 1 C31 CONECT HN32 1 N3 CONECT H411 1 C41 CONECT H42 1 C41 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H11 1 C11 CONECT H12 1 C11 END HET 0E6 69 HETSYN 0E6 benzyloxycarbonyl-Arg-Ser(O-Bzl) chloromethylketone HETNAM 0E6 amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-( HETNAM 2 0E6 benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl] HETNAM 3 0E6 amino}methaniminium FORMUL 0E6 C25 H33 Cl1 N5 O5 1+ RESIDUE 0E7 78 CONECT C 3 O CA N CONECT O 1 C CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CD HB1 HB2 CONECT CD 4 CB NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT N 3 C CA1 H CONECT CA1 4 N C1 CB1 HA CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT CB1 4 CA1 CG HB21 HB3 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 CB2 C2 HA3 CONECT CB2 4 CA2 CG2 OG1 HB CONECT CG2 4 CB2 HG21 HG22 HG23 CONECT OG1 2 CB2 HG1 CONECT C2 3 CA2 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 HN2 CONECT CA3 4 N2 C3 CB3 HA4 CONECT C3 3 CA3 O3 OXT CONECT CB3 4 CA3 CG1 HBC1 HBC2 CONECT CG1 3 CB3 CD11 CD21 CONECT CD11 3 CG1 CE11 HD12 CONECT CD21 3 CG1 CE21 HD22 CONECT CE11 3 CD11 CZ2 HE11 CONECT CE21 3 CD21 CZ2 HE21 CONECT CZ2 3 CE11 CE21 HZ1 CONECT O3 1 C3 CONECT CM 4 OXT HMC1 HMC2 HMC3 CONECT OXT 2 C3 CM CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H 1 N CONECT HA 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ1 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 OG1 CONECT HN2 1 N2 CONECT HA4 1 CA3 CONECT HBC1 1 CB3 CONECT HBC2 1 CB3 CONECT HD12 1 CD11 CONECT HD22 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET 0E7 78 HETSYN 0E7 BMS-183507 HETNAM 0E7 methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-a HETNAM 2 0E7 llothreonyl-L-phenylalaninate FORMUL 0E7 C28 H38 N6 O6 RESIDUE 0E8 84 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT C4 4 O CA C21 HC CONECT O 2 C4 HO CONECT CA 4 C4 N CB HA CONECT N 3 C CA H CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C21 C31 HN1 CONECT C21 4 C4 N1 H221 H231 CONECT C31 4 N1 C5 H321 H331 CONECT C5 4 C31 O3 CA1 HC1 CONECT O3 2 C5 HO1 CONECT CA1 4 C5 N2 CB1 HA1 CONECT N2 3 CA1 C6 H1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 HZ1 CONECT O11 1 C6 CONECT C6 3 N2 O11 O21 CONECT O21 2 C6 CT1 CONECT CT1 4 O21 C11 C22 C32 CONECT C11 4 CT1 H111 H121 H131 CONECT C22 4 CT1 H211 H222 H232 CONECT C32 4 CT1 H311 H322 H332 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HC 1 C4 CONECT HO 1 O CONECT HA 1 CA CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN1 1 N1 CONECT H221 1 C21 CONECT H231 1 C21 CONECT H321 1 C31 CONECT H331 1 C31 CONECT HC1 1 C5 CONECT HO1 1 O3 CONECT HA1 1 CA1 CONECT H1 1 N2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ1 CONECT H111 1 C11 CONECT H121 1 C11 CONECT H131 1 C11 CONECT H211 1 C22 CONECT H222 1 C22 CONECT H232 1 C22 CONECT H311 1 C32 CONECT H322 1 C32 CONECT H332 1 C32 END HET 0E8 84 HETSYN 0E8 BMS-182193 HETNAM 0E8 di-tert-butyl {iminobis[(2S,3S)-3-hydroxy-1-phenylbutan HETNAM 2 0E8 e-4,2-diyl]}biscarbamate FORMUL 0E8 C30 H45 N3 O6 RESIDUE 0E9 106 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C11 4 C21 C1A H11 H12 CONECT C21 4 C11 N2 C31 H2 CONECT N2 3 C C21 HN22 CONECT C31 4 C21 O3 C41 H3 CONECT O3 2 C31 HO3 CONECT C41 4 C31 N4 C51 H4 CONECT N4 3 C41 C9 HN42 CONECT C51 4 C41 C1B H511 H52 CONECT C1A 3 C11 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1B 3 C51 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT N1 3 CA1 C12 H1 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 3 N4 CA1 O4 CONECT O4 1 C9 CONECT CB1 4 CA1 CG11 CG21 HB1 CONECT CG11 4 CB1 HG14 HG15 HG16 CONECT CG21 4 CB1 HG24 HG25 HG26 CONECT C12 3 N1 O11 O21 CONECT O11 1 C12 CONECT O21 2 C12 C22 CONECT C22 4 O21 C32 H211 H221 CONECT C32 3 C22 C42 C81 CONECT C42 3 C32 C52 H411 CONECT C52 3 C42 C61 H512 CONECT C61 3 C52 C71 H611 CONECT C71 3 C61 C81 H711 CONECT C81 3 C32 C71 H811 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H2 1 C21 CONECT HN22 1 N2 CONECT H3 1 C31 CONECT HO3 1 O3 CONECT H4 1 C41 CONECT HN42 1 N4 CONECT H511 1 C51 CONECT H52 1 C51 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG14 1 CG11 CONECT HG15 1 CG11 CONECT HG16 1 CG11 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT H211 1 C22 CONECT H221 1 C22 CONECT H411 1 C42 CONECT H512 1 C52 CONECT H611 1 C61 CONECT H711 1 C71 CONECT H811 1 C81 END HET 0E9 106 HETSYN 0E9 A-74704 HETNAM 0E9 benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1- HETNAM 2 0E9 methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-tria HETNAM 3 0E9 zatridec-1-yl]carbamate FORMUL 0E9 C43 H52 N4 O7 RESIDUE 0EA 29 CONECT O1 2 C5 H2 CONECT C5 3 O1 C6 C7 CONECT C6 3 C5 C10 H9 CONECT C7 3 C5 O5 C8 CONECT O5 2 C7 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C6 C9 C11 CONECT C11 4 C10 O8 C12 H13 CONECT O8 2 C11 H14 CONECT C12 4 C11 N6 C14 H15 CONECT N6 3 C12 C13 H16 CONECT C13 4 N6 H18 H19 H20 CONECT C14 3 C12 O3 OXT CONECT O3 1 C14 CONECT H9 1 C6 CONECT H10 1 O5 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C11 CONECT H14 1 O8 CONECT H15 1 C12 CONECT H16 1 N6 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H2 1 O1 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 0EA 29 HETNAM 0EA (betaR)-beta,3-dihydroxy-N-methyl-L-tyrosine FORMUL 0EA C10 H13 N1 O5 RESIDUE 0EC 40 CONECT C1 3 N2 N6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 N5 N6 CONECT N5 3 C5 HN5 HN5A CONECT N6 2 C1 C5 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 C8A CONECT C9 3 C8 O9 C10 CONECT O9 2 C9 C9A CONECT C10 3 C4 C9 H10 CONECT N11 3 C1 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 N11 C15 H16 H16A CONECT C8A 4 O8 H8A H8AA H8AB CONECT C9A 4 O9 H9A H9AA H9AB CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN14 1 N14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT HN5A 1 N5 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A CONECT H9A 1 C9A CONECT H9AA 1 C9A CONECT H9AB 1 C9A END HET 0EC 40 HETNAM 0EC 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine FORMUL 0EC C14 H19 N5 O2 RESIDUE 0ED 92 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD N1 HG1 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N1 3 CG CA1 H1 CONECT CA1 4 N1 C CB1 HA CONECT C 3 CA1 O N2 CONECT O 1 C CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 4 CB1 CD1 CD2 HG CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT N2 3 C CA2 H2 CONECT CA2 4 N2 C9 CB2 HA3 CONECT C9 3 CA2 O3 N2' CONECT O3 1 C9 CONECT CB2 4 CA2 CG2 HB22 HB31 CONECT CG2 3 CB2 CD11 CD21 CONECT CD11 3 CG2 CE1 HD1 CONECT CD21 3 CG2 CE2 HD2 CONECT CE1 3 CD11 CZ HE1 CONECT CE2 3 CD21 CZ HE21 CONECT CZ 3 CE1 CE2 HZ CONECT O11 2 C21 C61 CONECT C21 4 O11 C31 H211 H221 CONECT C31 4 C21 N4 H31 H32 CONECT N4 3 C31 C51 C1' CONECT C51 4 N4 C61 H511 H52 CONECT C61 4 O11 C51 H611 H62 CONECT C1' 4 N4 C2' H1'1 H1'2 CONECT C2' 4 C1' N2' H2'1 H2'2 CONECT N2' 3 C9 C2' HN21 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HE2 1 OE2 CONECT H1 1 N1 CONECT HA 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HG 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H2 1 N2 CONECT HA3 1 CA2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HD1 1 CD11 CONECT HD2 1 CD21 CONECT HE1 1 CE1 CONECT HE21 1 CE2 CONECT HZ 1 CZ CONECT H211 1 C21 CONECT H221 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H511 1 C51 CONECT H52 1 C51 CONECT H611 1 C61 CONECT H62 1 C61 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN21 1 N2' END HET 0ED 92 HETNAM 0ED N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl] HETNAM 2 0ED -L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide FORMUL 0ED C33 H47 N5 O7 RESIDUE 0EF 64 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG HB21 HB31 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C5 CA2 H1 CONECT CA2 4 N2 CB2 NHO HA2 CONECT CB2 4 CA2 CG1 HB22 HB32 CONECT CG1 3 CB2 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD21 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT NHO 3 CA2 C6 HN CONECT C6 3 NHO O4 OXT CONECT O4 1 C6 CONECT OXT 2 C6 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HD1 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN 1 NHO CONECT HXT 1 OXT END HET 0EF 64 HETSYN 0EF N-(TERT-BUTOXYCARBONYL-ALANYL-PROLYL-PHENYLALANYL)-O-BE HETSYN 2 0EF NZOYL HYDROXYLAMINE HETNAM 0EF N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamin HETNAM 2 0EF o)-2-phenylethyl]-L-prolinamide FORMUL 0EF C22 H32 N4 O6 RESIDUE 0EG 59 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG HB21 HB31 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C5 CA2 HN2 CONECT CA2 4 N2 CB2 B HA2 CONECT CB2 4 CA2 CG1 CG2 HB CONECT CG1 4 CB2 HG11 HG12 HG13 CONECT CG2 4 CB2 HG21 HG22 HG23 CONECT B 3 CA2 O11 O21 CONECT O11 2 B HO1 CONECT O21 2 B HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB 1 CB2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HO1 1 O11 CONECT HO2 1 O21 END HET 0EG 59 HETSYN 0EG N-tert-butyloxycarbonylalanylprolylvaline boronic acid HETNAM 0EG N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxybo HETNAM 2 0EG ranyl)-2-methylpropyl]-L-prolinamide FORMUL 0EG C17 H32 B1 N3 O6 RESIDUE 0EH 34 CONECT OAD 1 CAE CONECT CAE 3 OAD CAF O1 CONECT CAF 4 CAE CAA CAB NAC CONECT CAA 4 CAF H2 H3 H4 CONECT CAB 4 CAF CAO H5 H6 CONECT NAC 3 CAF H7 H8 CONECT CAO 4 CAB CAP H10 H11 CONECT CAP 4 CAO CAQ H12 H13 CONECT CAQ 4 CAP CAR H14 H15 CONECT CAR 4 CAQ CAS H16 H17 CONECT CAS 4 CAR CAT H18 H19 CONECT CAT 4 CAS H20 H21 H22 CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 NAC CONECT H8 1 NAC CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAP CONECT H13 1 CAP CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 CAR CONECT H17 1 CAR CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CAT CONECT H21 1 CAT CONECT H22 1 CAT CONECT O1 2 CAE H1 CONECT H1 1 O1 END HET 0EH 34 HETNAM 0EH (2R)-2-amino-2-methylnonanoic acid FORMUL 0EH C10 H21 N1 O2 RESIDUE 0EJ 59 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 O12 H2 CONECT C3 4 C2 C4 O13 H3 CONECT C4 4 C3 C5 O14 H4 CONECT C5 4 C4 C6 O15 H5 CONECT C6 4 C1 C5 O16 H6 CONECT O11 2 C1 PA1 CONECT O12 2 C2 PA2 CONECT O13 2 C3 PA3 CONECT O14 2 C4 PA4 CONECT O15 2 C5 CA5 CONECT O16 2 C6 PA6 CONECT O21 2 PA1 HO21 CONECT O22 2 PA2 HO22 CONECT O23 2 PA3 HO23 CONECT O24 2 PA4 HO24 CONECT O25 1 CA5 CONECT O26 2 PA6 HO26 CONECT O31 2 PA1 HO31 CONECT O32 1 PA2 CONECT O33 1 PA3 CONECT O34 1 PA4 CONECT O36 2 PA6 HO36 CONECT O41 1 PA1 CONECT O42 2 PA2 HO42 CONECT O43 2 PA3 HO43 CONECT O44 2 PA4 HO44 CONECT O45 2 PB5 HO45 CONECT O46 1 PA6 CONECT O55 2 PB5 HO55 CONECT O65 1 PB5 CONECT PA1 4 O11 O21 O31 O41 CONECT PA2 4 O12 O22 O32 O42 CONECT PA3 4 O13 O23 O33 O43 CONECT PA4 4 O14 O24 O34 O44 CONECT CA5 3 O15 O25 CB5 CONECT PA6 4 O16 O26 O36 O46 CONECT CB5 4 CA5 PB5 HB5 HB5A CONECT PB5 4 O45 O55 O65 CB5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT HO26 1 O26 CONECT HO31 1 O31 CONECT HO36 1 O36 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO44 1 O44 CONECT HO45 1 O45 CONECT HO55 1 O55 CONECT HB5 1 CB5 CONECT HB5A 1 CB5 END HET 0EJ 59 HETNAM 0EJ (2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosp HETNAM 2 0EJ honooxy)cyclohexyl]oxy}ethyl)phosphonic acid FORMUL 0EJ C8 H20 O25 P6 RESIDUE 0EK 145 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 ND1 CD21 CONECT ND1 3 CG1 CE11 HD11 CONECT CD21 3 CG1 NE2 HD21 CONECT CE11 3 ND1 NE2 HE11 CONECT NE2 3 CD21 CE11 HE21 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 CB2 CH HA2 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD11 CD22 HG CONECT CD11 4 CG2 CE12 HD12 HD13 CONECT CD22 4 CG2 CE21 HD23 HD22 CONECT CE12 4 CD11 CZ1 HE12 HE13 CONECT CE21 4 CD22 CZ1 HE23 HE22 CONECT CZ1 4 CE12 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH N11 HM1 HM2 CONECT N11 3 CM CB21 C6 CONECT CB21 4 N11 CG21 HB23 HB24 CONECT CG21 4 CB21 CD3 CD4 HG2 CONECT CD3 4 CG21 HD31 HD32 HD33 CONECT CD4 4 CG21 HD41 HD42 HD43 CONECT C6 3 N11 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O5 N4 CONECT O5 1 C7 CONECT CB3 4 CA3 CG3 HB25 HB33 CONECT CG3 4 CB3 CD HG21 HG3 CONECT CD 4 CG3 CE HD24 HD3 CONECT CE 4 CD NZ HE24 HE3 CONECT NZ 4 CE HZ1 HZ21 HZ31 CONECT N4 3 C7 CA4 H4 CONECT CA4 4 N4 C8 CB4 HA4 CONECT C8 3 CA4 O6 OXT CONECT O6 1 C8 CONECT CB4 4 CA4 CG4 HB26 HB34 CONECT CG4 3 CB4 CD12 CD23 CONECT CD12 3 CG4 CE13 HD14 CONECT CD23 3 CG4 CE22 HD25 CONECT CE13 3 CD12 CZ2 HE14 CONECT CE22 3 CD23 CZ2 HE25 CONECT CZ2 3 CE13 CE22 HZ4 CONECT OXT 2 C8 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 ND1 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 NE2 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG2 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD23 1 CD22 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE13 1 CE12 CONECT HE23 1 CE21 CONECT HE22 1 CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HB23 1 CB21 CONECT HB24 1 CB21 CONECT HG2 1 CG21 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB25 1 CB3 CONECT HB33 1 CB3 CONECT HG21 1 CG3 CONECT HG3 1 CG3 CONECT HD24 1 CD CONECT HD3 1 CD CONECT HE24 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ21 1 NZ CONECT HZ31 1 NZ CONECT H4 1 N4 CONECT HA4 1 CA4 CONECT HB26 1 CB4 CONECT HB34 1 CB4 CONECT HD14 1 CD12 CONECT HD25 1 CD23 CONECT HE14 1 CE13 CONECT HE25 1 CE22 CONECT HZ4 1 CZ2 CONECT HXT 1 OXT END HET 0EK 145 HETSYN 0EK CP-69,799 HETNAM 0EK 6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phe HETNAM 2 0EK nylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4- HETNAM 3 0EK cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L- HETNAM 4 0EK norleucyl-L-phenylalanine FORMUL 0EK C50 H77 N9 O9 2+ RESIDUE 0EL 146 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 ND1 CD21 CONECT ND1 3 CG1 CE11 HD11 CONECT CD21 3 CG1 NE2 HD21 CONECT CE11 3 ND1 NE2 HE11 CONECT NE2 3 CD21 CE11 HE21 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 CB2 CH HA2 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD11 CD22 HG CONECT CD11 4 CG2 CE12 HD12 HD13 CONECT CD22 4 CG2 CE21 HD23 HD22 CONECT CE12 4 CD11 CZ1 HE12 HE13 CONECT CE21 4 CD22 CZ1 HE23 HE22 CONECT CZ1 4 CE12 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH CA21 HM1 HM2 CONECT CA21 4 CM CB21 C6 HA21 CONECT CB21 4 CA21 CG21 HB23 HB24 CONECT CG21 4 CB21 CD3 CD4 HG2 CONECT CD3 4 CG21 HD31 HD32 HD33 CONECT CD4 4 CG21 HD41 HD42 HD43 CONECT C6 3 CA21 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O5 N4 CONECT O5 1 C7 CONECT CB3 4 CA3 CG3 HB25 HB33 CONECT CG3 4 CB3 CD HG21 HG3 CONECT CD 4 CG3 CE HD24 HD3 CONECT CE 4 CD NZ HE24 HE3 CONECT NZ 4 CE HZ1 HZ21 HZ31 CONECT N4 3 C7 CA4 H4 CONECT CA4 4 N4 C8 CB4 HA4 CONECT C8 3 CA4 O6 OXT CONECT O6 1 C8 CONECT CB4 4 CA4 CG4 HB26 HB34 CONECT CG4 3 CB4 CD12 CD23 CONECT CD12 3 CG4 CE13 HD14 CONECT CD23 3 CG4 CE22 HD25 CONECT CE13 3 CD12 CZ2 HE14 CONECT CE22 3 CD23 CZ2 HE25 CONECT CZ2 3 CE13 CE22 HZ4 CONECT OXT 2 C8 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 ND1 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 NE2 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG2 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD23 1 CD22 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE13 1 CE12 CONECT HE23 1 CE21 CONECT HE22 1 CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA21 1 CA21 CONECT HB23 1 CB21 CONECT HB24 1 CB21 CONECT HG2 1 CG21 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB25 1 CB3 CONECT HB33 1 CB3 CONECT HG21 1 CG3 CONECT HG3 1 CG3 CONECT HD24 1 CD CONECT HD3 1 CD CONECT HE24 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ21 1 NZ CONECT HZ31 1 NZ CONECT H4 1 N4 CONECT HA4 1 CA4 CONECT HB26 1 CB4 CONECT HB34 1 CB4 CONECT HD14 1 CD12 CONECT HD25 1 CD23 CONECT HE14 1 CE13 CONECT HE25 1 CE22 CONECT HZ4 1 CZ2 CONECT HXT 1 OXT END HET 0EL 146 HETNAM 0EL 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-p HETNAM 2 0EL henylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}- HETNAM 3 0EL 6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-no HETNAM 4 0EL rleucylphenylalanine FORMUL 0EL C51 H78 N8 O9 2+ RESIDUE 0EM 98 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 ND1 CD21 CONECT ND1 3 CG1 CE11 HD11 CONECT CD21 3 CG1 NE2 HD21 CONECT CE11 3 ND1 NE2 HE11 CONECT NE2 3 CD21 CE11 HE21 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 CB2 P HA2 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD11 CD22 HG CONECT CD11 4 CG2 HD12 HD13 HD14 CONECT CD22 4 CG2 HD22 HD23 HD24 CONECT P 4 CA2 O1P O2P CM CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CM 4 P C6 HM1 HM2 CONECT C6 3 CM O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 CA3 HN2 CONECT CA3 4 N3 CB3 HA11 HA21 CONECT CB3 4 CA3 CG11 CG21 HB CONECT CG11 4 CB3 CD12 HG11 HG12 CONECT CG21 4 CB3 HG21 HG22 HG23 CONECT CD12 4 CG11 HD15 HD25 HD3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 ND1 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 NE2 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG2 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD14 1 CD11 CONECT HD22 1 CD22 CONECT HD23 1 CD22 CONECT HD24 1 CD22 CONECT HOP2 1 O2P CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN2 1 N3 CONECT HA11 1 CA3 CONECT HA21 1 CA3 CONECT HB 1 CB3 CONECT HG11 1 CG11 CONECT HG12 1 CG11 CONECT HG21 1 CG21 CONECT HG22 1 CG21 CONECT HG23 1 CG21 CONECT HD15 1 CD12 CONECT HD25 1 CD12 CONECT HD3 1 CD12 END HET 0EM 98 HETSYN 0EM PD-130,328 HETNAM 0EM N-(tert-butoxycarbonyl)-L-phenylalanyl-N-{(1S)-1-[(R)-h HETNAM 2 0EM ydroxy(2-{[(2S)-2-methylbutyl]amino}-2-oxoethyl)phospho HETNAM 3 0EM ryl]-3-methylbutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alanin HETNAM 4 0EM amide FORMUL 0EM C32 H52 N6 O7 P1 1+ RESIDUE 0EN 63 CONECT O1 1 C1 CONECT C1 3 O1 C4 N1 CONECT C4 3 C1 C5 O3 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 O3 H3 CONECT O3 2 C4 C7 CONECT N1 3 C1 C8 C2 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C14 C12 CONECT C14 4 C11 C15 C16 C17 CONECT C15 4 C14 H6 H7 H8 CONECT C16 4 C14 H9 H10 H11 CONECT C17 4 C14 H12 H13 H14 CONECT C12 3 C11 C13 H15 CONECT C13 3 C8 C12 H16 CONECT C2 4 N1 C3 C18 H17 CONECT C3 3 C2 N2 O2 CONECT N2 3 C3 C23 H18 CONECT C23 4 N2 C24 C25 C26 CONECT C24 4 C23 H19 H20 H21 CONECT C25 4 C23 H22 H23 H24 CONECT C26 4 C23 H25 H26 H27 CONECT O2 1 C3 CONECT C18 3 C2 C19 C22 CONECT C19 3 C18 C20 H28 CONECT C20 3 C19 C21 H29 CONECT C21 3 C20 N3 H30 CONECT N3 2 C21 C22 CONECT C22 3 C18 N3 H31 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C2 CONECT H18 1 N2 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C19 CONECT H29 1 C20 CONECT H30 1 C21 CONECT H31 1 C22 END HET 0EN 63 HETNAM 0EN N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl HETNAM 2 0EN ]-N-(4-tert-butylphenyl)furan-2-carboxamide FORMUL 0EN C26 H31 N3 O3 RESIDUE 0EO 100 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT C4 3 O11 CA1 N1 CONECT O11 1 C4 CONECT CA1 4 C4 CM HA1 HA2 CONECT CM 4 CA1 CH HM HM1 CONECT CH 4 CM OH CA HCH CONECT OH 2 CH HO1 CONECT CA 4 CH N CB HA CONECT N 3 C CA H CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C4 CA2 H1 CONECT CA2 4 N1 CB1 CH1 HA3 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD11 CD21 HG CONECT CD11 4 CG1 CE11 HD12 HD13 CONECT CD21 4 CG1 CE21 HD23 HD22 CONECT CE11 4 CD11 CZ1 HE12 HE13 CONECT CE21 4 CD21 CZ1 HE23 HE22 CONECT CZ1 4 CE11 CE21 HZ2 HZ3 CONECT CH1 4 CA2 OH1 CM1 HH CONECT OH1 2 CH1 HO CONECT CM1 4 CH1 C5 HM11 HM2 CONECT C5 3 CM1 O N2 CONECT O 1 C5 CONECT N2 3 C5 CA3 H2 CONECT CA3 4 N2 C6 CB2 HA4 CONECT C6 3 CA3 O3 OXT CONECT O3 1 C6 CONECT CB2 4 CA3 CG2 HB22 HB32 CONECT CG2 4 CB2 CD12 CD22 HG1 CONECT CD12 4 CG2 HD11 HD14 HD15 CONECT CD22 4 CG2 HD21 HD24 HD25 CONECT OXT 2 C6 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HA1 1 CA1 CONECT HM 1 CM CONECT HA 1 CA CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HCH 1 CH CONECT HO1 1 OH CONECT HM1 1 CM CONECT HA2 1 CA1 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG1 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD23 1 CD21 CONECT HD22 1 CD21 CONECT HE12 1 CE11 CONECT HE13 1 CE11 CONECT HE23 1 CE21 CONECT HE22 1 CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH 1 CH1 CONECT HO 1 OH1 CONECT HM11 1 CM1 CONECT HM2 1 CM1 CONECT H2 1 N2 CONECT HA4 1 CA3 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG1 1 CG2 CONECT HD11 1 CD12 CONECT HD14 1 CD12 CONECT HD15 1 CD12 CONECT HD21 1 CD22 CONECT HD24 1 CD22 CONECT HD25 1 CD22 CONECT HXT 1 OXT END HET 0EO 100 HETSYN 0EO PD125754 HETNAM 0EO (2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylp HETNAM 2 0EO ropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexano HETNAM 3 0EO yl]amino]-3-oxidanyl-pentanoyl]amino]-4-methyl-pentanoi HETNAM 4 0EO c acid FORMUL 0EO C34 H55 N3 O8 RESIDUE 0ET 118 CONECT S1 2 C2 CP CONECT C2 4 S1 C3 H1 H2 CONECT C3 4 C2 N4 H3 H4 CONECT N4 3 C3 C5 H5 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H6 H7 CONECT C7 4 C6 N8 H8 H9 CONECT N8 3 C7 C9 H10 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT CP 4 S1 C1M H11 H12 CONECT C10 4 C9 O10 C11 H13 CONECT O10 2 C10 H14 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 O6A H15 H16 CONECT C13 4 C11 H17 H18 H19 CONECT C14 4 C11 H20 H21 H22 CONECT N1A 2 C2A C6A CONECT O1A 2 P1A H23 CONECT P1A 4 O1A O2A O3A O5X CONECT C1M 4 CP O1M C2M H24 CONECT O1M 2 C1M H25 CONECT C1X 4 C2X O4X N9A H26 CONECT C2A 3 N1A N3A H27 CONECT O2A 1 P1A CONECT P2A 4 O3A O4A O5A O6A CONECT C2M 4 C1M C3M H28 H29 CONECT C2X 4 C1X O2X C3X H30 CONECT O2X 2 C2X H31 CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3M 4 C2M C4M H32 H33 CONECT C3X 4 C2X O3X C4X H34 CONECT O3X 2 C3X P3X CONECT P3X 4 O3X O7A O8A O9A CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A H35 CONECT C4M 4 C3M C5M H36 H57 CONECT C4X 4 C3X O4X C5X H37 CONECT O4X 2 C1X C4X CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5M 4 C4M C6M H38 H58 CONECT C5X 4 C4X O5X H39 H40 CONECT O5X 2 P1A C5X CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H41 H42 CONECT O6A 2 C12 P2A CONECT C6M 4 C5M C7M H43 H44 CONECT N7A 2 C5A C8A CONECT O7A 2 P3X H45 CONECT C7M 4 C6M C8M H46 H47 CONECT C8A 3 N7A N9A H48 CONECT O8A 1 P3X CONECT C8M 4 C7M C9M H49 H50 CONECT N9A 3 C1X C4A C8A CONECT O9A 2 P3X H51 CONECT C9M 4 C8M CAM H52 H53 CONECT CAM 4 C9M H54 H55 H56 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 N4 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 N8 CONECT H11 1 CP CONECT H12 1 CP CONECT H13 1 C10 CONECT H14 1 O10 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 O1A CONECT H24 1 C1M CONECT H25 1 O1M CONECT H26 1 C1X CONECT H27 1 C2A CONECT H28 1 C2M CONECT H29 1 C2M CONECT H30 1 C2X CONECT H31 1 O2X CONECT H32 1 C3M CONECT H33 1 C3M CONECT H34 1 C3X CONECT H35 1 O4A CONECT H36 1 C4M CONECT H37 1 C4X CONECT H38 1 C5M CONECT H39 1 C5X CONECT H40 1 C5X CONECT H41 1 N6A CONECT H42 1 N6A CONECT H43 1 C6M CONECT H44 1 C6M CONECT H45 1 O7A CONECT H46 1 C7M CONECT H47 1 C7M CONECT H48 1 C8A CONECT H49 1 C8M CONECT H50 1 C8M CONECT H51 1 O9A CONECT H52 1 C9M CONECT H53 1 C9M CONECT H54 1 CAM CONECT H55 1 CAM CONECT H56 1 CAM CONECT H57 1 C4M CONECT H58 1 C5M END HET 0ET 118 HETSYN 0ET undecan-2-one-CoA HETNAM 0ET [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos HETNAM 2 0ET phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R) HETNAM 3 0ET -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl HETNAM 4 0ET idene-3-[2-[(2R)-2-oxidanylundecyl]sulfanylethylamino]p HETNAM 5 0ET ropyl]amino]butyl] hydrogen phosphate FORMUL 0ET C32 H58 N7 O17 P3 S1 RESIDUE 0EU 72 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S7 CONECT S7 2 C6 C8 CONECT C8 3 S7 N9 C14 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O10 N11 CONECT O10 1 C10 CONECT N11 3 C10 C35 HN11 CONECT C14 3 C1 C8 C15 CONECT C15 3 C14 N15 O15 CONECT N15 3 C15 C16 C18 CONECT O15 1 C15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C20 H17 H17A CONECT C18 4 N15 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C17 C19 N20 H20 CONECT N20 3 C20 C21 C24 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C25 H23 H23A CONECT C24 4 N20 C25 H24 H24A CONECT C25 4 C23 C24 C26 C28 CONECT C26 3 C25 O26 O27 CONECT O26 1 C26 CONECT O27 2 C26 C29 CONECT C28 4 C25 C29 H28 H28A CONECT C29 4 O27 C28 C30 C31 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C35 4 N11 C36 H35 H35A CONECT C36 4 C35 H36 H36A H36B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT HN11 1 N11 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 0EU 72 HETNAM 0EU 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5] HETNAM 2 0EU dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl] HETNAM 3 0EU -3-ethylurea FORMUL 0EU C27 H36 N4 O4 S1 RESIDUE 0EV 65 CONECT C1 4 N1 H1 H2 C14 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N2 C8 CONECT N2 2 C5 C6 CONECT C6 3 N2 N3 H9 CONECT N3 3 C6 C7 H10 CONECT C7 3 N3 C8 O1 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 N5 CONECT C11 3 C4 C10 N4 CONECT N4 3 C11 C12 H12 CONECT C12 3 N4 N5 N6 CONECT N5 2 C10 C12 CONECT N6 3 C12 C13 H14 CONECT C13 4 N6 H15 H16 C20 CONECT O1 1 C7 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C6 CONECT H10 1 N3 CONECT H11 1 C9 CONECT H12 1 N4 CONECT H14 1 N6 CONECT H15 1 C13 CONECT H16 1 C13 CONECT C14 4 C1 C15 C19 H4 CONECT C15 4 C14 C16 H13 H17 CONECT C16 4 C15 C17 H18 H19 CONECT C17 4 C16 C18 H20 H21 CONECT C18 4 C17 C19 H22 H23 CONECT C19 4 C14 C18 H24 H25 CONECT C20 4 C13 C21 H26 H27 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H28 CONECT C23 3 C22 C24 H29 CONECT C24 3 C23 C25 H30 CONECT C25 3 C24 C26 H31 CONECT C26 3 C21 C25 H32 CONECT H4 1 C14 CONECT H13 1 C15 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C20 CONECT H27 1 C20 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C24 CONECT H31 1 C25 CONECT H32 1 C26 END HET 0EV 65 HETNAM 0EV 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl) HETNAM 2 0EV amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one FORMUL 0EV C26 H32 N6 O1 RESIDUE 0EX 61 CONECT N1 3 C3 C17 H1 CONECT C3 3 N1 C2 C16 CONECT C2 3 C3 C4 H2 CONECT C4 3 C2 C5 C19 CONECT C5 3 C4 C6 N5 CONECT C6 3 C5 C7 C16 CONECT C7 4 C6 C8 H3 H4 CONECT C8 4 C7 N2 H5 H6 CONECT N2 3 C8 C9 H7 CONECT C9 4 N2 C10 H9 H10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C3 C6 N3 CONECT N3 2 C16 C17 CONECT C17 3 N1 N3 N4 CONECT N4 3 C17 C1 H17 CONECT C1 4 N4 H18 H19 C20 CONECT N5 2 C5 C18 CONECT C18 3 N5 N6 N7 CONECT N6 3 C18 H21 H22 CONECT N7 3 C18 C19 H23 CONECT C19 3 C4 N7 O1 CONECT O1 1 C19 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 N2 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 N4 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H21 1 N6 CONECT H22 1 N6 CONECT H23 1 N7 CONECT C20 4 C1 C21 H8 H16 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 C24 H24 CONECT C24 3 C23 C25 H25 CONECT C25 3 C24 C26 H26 CONECT C26 3 C21 C25 H27 CONECT H8 1 C20 CONECT H16 1 C20 CONECT H20 1 C22 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C25 CONECT H27 1 C26 END HET 0EX 61 HETNAM 0EX 6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amin HETNAM 2 0EX o]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one FORMUL 0EX C26 H27 N7 O1 RESIDUE 0EY 38 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 N1 H2 CONECT C7 4 C8 N1 H3 H4 CONECT C8 3 C7 C9 N5 CONECT C9 3 C8 N7 H5 CONECT N1 3 C6 C7 C2 CONECT N3 3 C4 C2 H6 CONECT O2 1 C2 CONECT C2 3 N1 N3 O2 CONECT O4 1 C4 CONECT N5 2 C8 N6 CONECT N6 2 N5 N7 CONECT N7 3 C9 N6 C1' CONECT C1' 4 N7 O4' C2' H7 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H8 CONECT C5' 4 C4' O5' H9 H10 CONECT O5' 2 C5' H11 CONECT C3' 4 C4' O3' C2' H12 CONECT O3' 2 C3' H13 CONECT C2' 4 C1' C3' O2' H14 CONECT O2' 2 C2' H15 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 N3 CONECT H7 1 C1' CONECT H8 1 C4' CONECT H9 1 C5' CONECT H10 1 C5' CONECT H11 1 O5' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C2' CONECT H15 1 O2' END HET 0EY 38 HETNAM 0EY 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl] HETNAM 2 0EY methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine FORMUL 0EY C12 H15 N5 O6 RESIDUE 0EZ 91 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 4 CA OXT CM HC CONECT OXT 2 C4 HOR CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C4 N1 HM2 HM3 CONECT N1 3 CM CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O N2 CONECT O 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 OH CONECT OH 2 CZ1 C8 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG11 CG2 HB CONECT CG11 4 CB2 CD12 HG12 HG13 CONECT CG2 4 CB2 HG21 HG22 HG23 CONECT CD12 4 CG11 HD12 HD13 HD14 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 HA21 HA3 CONECT C7 4 CA3 C8 H89 H99 CONECT C8 4 OH C7 H14 H24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HC 1 C4 CONECT HOR 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM2 1 CM CONECT HM3 1 CM CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB 1 CB2 CONECT HG12 1 CG11 CONECT HG13 1 CG11 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD12 1 CD12 CONECT HD13 1 CD12 CONECT HD14 1 CD12 CONECT H3 1 N3 CONECT HA21 1 CA3 CONECT HA3 1 CA3 CONECT H14 1 C8 CONECT H24 1 C8 CONECT H89 1 C7 CONECT H99 1 C7 END HET 0EZ 91 HETNAM 0EZ tert-butyl [(1S,2S)-1-benzyl-2-hydroxy-3-{[(8S,11R)-8-[ HETNAM 2 0EZ (1R)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[ HETNAM 3 0EZ 11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]c HETNAM 4 0EZ arbamate FORMUL 0EZ C33 H48 N4 O6 RESIDUE 0F0 66 CONECT C01 3 N02 C06 H1 CONECT N02 2 C01 C03 CONECT C03 3 N02 C04 H2 CONECT C04 3 C03 C05 H3 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 N08 C09 CONECT N08 2 C07 C12 CONECT C09 3 C07 C10 H5 CONECT C10 3 C09 N11 H6 CONECT N11 2 C10 C12 CONECT C12 3 N08 N11 N13 CONECT N13 3 C12 C14 H7 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 C16 H8 CONECT C16 3 C15 C19 H9 CONECT C17 3 C14 C18 H10 CONECT C18 3 C17 C19 H11 CONECT C19 3 C16 C18 N20 CONECT N20 3 C19 C21 H12 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C25 C27 H15 CONECT C27 3 C26 C28 N29 CONECT C28 3 C23 C27 H16 CONECT N29 3 C27 C30 H17 CONECT C30 3 N29 O31 C32 CONECT O31 1 C30 CONECT C32 4 C30 C33 H18 H19 CONECT C33 4 C32 C34 H20 H30 CONECT C34 4 C33 N35 H21 H22 CONECT N35 3 C34 C36 C37 CONECT C36 4 N35 H24 H25 H26 CONECT C37 4 N35 H27 H28 H29 CONECT H1 1 C01 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C05 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 N13 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 N20 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C28 CONECT H17 1 N29 CONECT H18 1 C32 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C34 CONECT H24 1 C36 CONECT H25 1 C36 CONECT H26 1 C36 CONECT H27 1 C37 CONECT H28 1 C37 CONECT H29 1 C37 CONECT H30 1 C33 END HET 0F0 66 HETNAM 0F0 3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin- HETNAM 2 0F0 3-yl)pyrimidin-2-yl]amino}phenyl)benzamide FORMUL 0F0 C28 H29 N7 O2 RESIDUE 0F1 18 CONECT CL1 1 C2 CONECT C2 3 CL1 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C6 C4 C8 CONECT C8 3 C5 CL2 C7 CONECT CL2 1 C8 CONECT S 2 C4 C7 CONECT C7 3 C8 S C9 CONECT C9 3 C7 O1 O2 CONECT O1 2 C9 H4 CONECT O2 1 C9 CONECT H1 1 C1 CONECT H2 1 C6 CONECT H3 1 C3 CONECT H4 1 O1 END HET 0F1 18 HETNAM 0F1 3,6-dichloro-1-benzothiophene-2-carboxylic acid FORMUL 0F1 C9 H4 Cl2 O2 S1 RESIDUE 0F2 62 CONECT CAN 4 CAO NAM H1 H2 CONECT CAO 4 CAN OAP H3 H4 CONECT OAP 2 CAO CAQ CONECT CAQ 4 OAP CAR H5 H6 CONECT CAR 4 CAQ NAM H7 H8 CONECT NAM 3 CAN CAR CAL CONECT CAL 4 NAM CAK H10 H11 CONECT CAK 4 CAL OAJ H12 H13 CONECT OAJ 2 CAK CAD CONECT CAD 3 OAJ CAA CAE CONECT CAA 3 CAD CAB H14 CONECT CAB 3 CAA CAS CAC CONECT CAS 4 CAB CBB CBC OBF CONECT CBB 4 CAS CBD H15 H16 CONECT CBD 4 CBB H17 H18 H19 CONECT CBC 4 CAS CBE H20 H21 CONECT CBE 4 CBC H22 H23 H24 CONECT OBF 2 CAS H25 CONECT CAC 3 CAB CAF H26 CONECT CAF 3 CAC NAG CAE CONECT NAG 3 CAF CAH H27 CONECT CAE 3 CAD CAF CAI CONECT CAI 3 CAE CAH H28 CONECT CAH 3 NAG CAI CAT CONECT CAT 3 CAH CAW NAU CONECT CAW 3 CAT S1 CAX CONECT S1 3 CAW CAZ H9 CONECT CAZ 3 S1 CAY H29 CONECT CAY 3 CAZ CAX H30 CONECT CAX 3 CAW CAY NAV CONECT NAV 2 CAX NAU CONECT NAU 2 CAT NAV CONECT H1 1 CAN CONECT H2 1 CAN CONECT H3 1 CAO CONECT H4 1 CAO CONECT H5 1 CAQ CONECT H6 1 CAQ CONECT H7 1 CAR CONECT H8 1 CAR CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 CAA CONECT H15 1 CBB CONECT H16 1 CBB CONECT H17 1 CBD CONECT H18 1 CBD CONECT H19 1 CBD CONECT H20 1 CBC CONECT H21 1 CBC CONECT H22 1 CBE CONECT H23 1 CBE CONECT H24 1 CBE CONECT H25 1 OBF CONECT H26 1 CAC CONECT H27 1 NAG CONECT H28 1 CAI CONECT H29 1 CAZ CONECT H30 1 CAY CONECT H9 1 S1 END HET 0F2 62 HETNAM 0F2 3-{4-[2-(morpholin-4-yl)ethoxy]-2-(4lambda~4~-thieno[3, HETNAM 2 0F2 2-c]pyrazol-3-yl)-1H-indol-6-yl}pentan-3-ol FORMUL 0F2 C24 H30 N4 O3 S1 RESIDUE 0F3 24 CONECT S1 4 O1 O2 N1 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 H1 H2 CONECT C1 3 C2 C6 H3 CONECT C2 3 C1 C3 H4 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C1 C5 N2 CONECT N2 3 C6 S2 H7 CONECT S2 4 N2 O3 O4 N3 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N3 3 S2 H8 H9 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 N2 CONECT H8 1 N3 CONECT H9 1 N3 END HET 0F3 24 HETNAM 0F3 4-(sulfamoylamino)benzenesulfonamide FORMUL 0F3 C6 H9 N3 O4 S2 RESIDUE 0F4 57 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C38 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C38 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 3 N13 C15 C37 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 C37 CONECT N19 3 C18 C20 HN19 CONECT C20 3 N19 C21 C36 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 N25 C36 CONECT N25 3 C24 C26 HN25 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 3 C23 C26 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 N34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 N34 H33 CONECT N34 3 C30 C33 HN34 CONECT C36 3 C20 C24 H36 CONECT C37 3 C14 C18 H37 CONECT C38 3 C5 C9 H38 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN19 1 N19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN25 1 N25 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HN34 1 N34 END HET 0F4 57 HETNAM 0F4 1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dih HETNAM 2 0F4 ydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl) HETNAM 3 0F4 phenyl]urea FORMUL 0F4 C27 H20 F3 N5 O2 RESIDUE 0F5 51 CONECT C10 3 C12 C08 H10 CONECT C13 4 C14 C12 H13 H13A CONECT C15 3 O19 N16 C14 CONECT C17 3 N16 O20 S18 CONECT C21 4 C22 C26 N28 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C24 4 C23 N27 C25 H24 CONECT C26 4 C21 C25 H26 H26A CONECT O19 1 C15 CONECT N16 3 C15 C17 HN16 CONECT O20 1 C17 CONECT S18 3 C17 C14 HS18 CONECT C14 3 C13 C15 S18 CONECT C12 3 C10 C13 C11 CONECT C11 3 C12 C07 H11 CONECT C08 3 C10 C09 H08 CONECT C09 3 C08 C07 H09 CONECT C07 3 C11 C09 C03 CONECT C03 3 C07 N02 C01 CONECT N02 2 C03 C04 CONECT C01 3 C03 N05 H01 CONECT N05 2 C01 C06 CONECT C06 3 N05 C04 H06 CONECT C04 3 N02 C06 N28 CONECT N28 3 C21 C04 HN28 CONECT C23 4 C22 C24 H23 H23A CONECT N27 3 C24 HN27 HN2A CONECT C25 4 C24 C26 H25 H25A CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN16 1 N16 CONECT H11 1 C11 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H01 1 C01 CONECT H06 1 C06 CONECT HN28 1 N28 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HS18 1 S18 END HET 0F5 51 HETNAM 0F5 5-(3-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}be HETNAM 2 0F5 nzyl)-2H-1lambda~4~,3-thiazole-2,4(3H)-dione FORMUL 0F5 C20 H23 N5 O2 S1 RESIDUE 0F7 72 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 3 CA1 O3 N2 CONECT O3 1 C9 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD11 CD2 HG CONECT CD11 4 CG HD14 HD15 HD16 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N2 3 C9 CA2 H11 CONECT CA2 4 N2 CC CB2 HA2 CONECT CC 3 CA2 O4 CD CONECT O4 1 CC CONECT CB2 4 CA2 CG3 HB21 HB1 CONECT CG3 4 CB2 F1 F2 HG1 CONECT F1 1 CG3 CONECT F2 1 CG3 CONECT CD 3 CC OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG 1 CG CONECT HD14 1 CD11 CONECT HD15 1 CD11 CONECT HD16 1 CD11 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H11 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB1 1 CB2 CONECT HG1 1 CG3 CONECT HE1 1 OE1 END HET 0F7 72 HETNAM 0F7 N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxyc HETNAM 2 0F7 arbonyl)-3,3-difluoropropyl]-L-leucinamide FORMUL 0F7 C25 H35 F2 N3 O7 RESIDUE 0F9 20 CONECT CAC 3 CAD CAB H1 CONECT CAD 3 CAC NAE H2 CONECT NAE 3 CAD NAF H3 CONECT NAF 2 NAE CAB CONECT CAB 3 CAC NAF CAA CONECT CAA 3 CAB CAK CAG CONECT CAK 3 CAA CAJ H4 CONECT CAJ 3 CAK CL1 CAI CONECT CL1 1 CAJ CONECT CAI 3 CAJ CAH H5 CONECT CAH 3 CAI CAG H6 CONECT CAG 3 CAA CAH OAM CONECT OAM 2 CAG H7 CONECT H1 1 CAC CONECT H2 1 CAD CONECT H3 1 NAE CONECT H4 1 CAK CONECT H5 1 CAI CONECT H6 1 CAH CONECT H7 1 OAM END HET 0F9 20 HETNAM 0F9 4-chloro-2-(1H-pyrazol-3-yl)phenol FORMUL 0F9 C9 H7 Cl1 N2 O1 RESIDUE 0FA 28 CONECT C 3 O N1 CA CONECT N 3 P CA HN CONECT O 1 C CONECT P 4 N O1 O2 O3 CONECT N1 3 C HN1 HN1A CONECT O1 2 P HO1 CONECT O2 2 P HO2 CONECT O3 1 P CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT HN 1 N CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 END HET 0FA 28 HETNAM 0FA N~2~-phosphono-L-leucinamide FORMUL 0FA C6 H15 N2 O4 P1 RESIDUE 0FG 56 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE1 HD1 CONECT CD21 3 CG1 CE2 HD2 CONECT CE1 3 CD11 CZ HE1 CONECT CE2 3 CD21 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C11 3 C2 C6 C7 CONECT C2 3 C11 C3 H21 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 C11 N2 H11 H2A CONECT N2 3 C1 C7 HN2 CONECT F 1 C4 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1 CD11 CONECT HD2 1 CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H21 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C7 CONECT H2A 1 C7 CONECT HN2 1 N2 END HET 0FG 56 HETNAM 0FG D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide FORMUL 0FG C22 H28 F1 N3 O2 RESIDUE 0FI 16 CONECT N2 3 C4 C5 H8 CONECT S2 1 C4 CONECT C4 3 N2 S2 H2 CONECT C5 3 N2 C6 C10 CONECT C6 3 C5 C7 H3 CONECT C7 3 C6 C8 H4 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C5 C9 H7 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 N2 END HET 0FI 16 HETSYN 0FI PHENYL ISOTHIOCYANATE, bound form HETNAM 0FI N-phenylthioformamide FORMUL 0FI C7 H7 N1 S1 RESIDUE 0FK 22 CONECT CAG 3 CAI CAC H1 CONECT CAI 3 CAG CAH H2 CONECT CAH 3 CAI CAN CAB CONECT CAN 3 CAH CAL H3 CONECT CAL 3 CAN CAM H4 CONECT CAM 3 CAL CAE H5 CONECT CAE 3 CAM OAK CAB CONECT OAK 2 CAE H6 CONECT CAB 3 CAH CAE NAA CONECT NAA 2 CAB CAC CONECT CAC 3 CAG NAA CAD CONECT CAD 3 CAC OAF NAJ CONECT OAF 1 CAD CONECT NAJ 3 CAD H7 H8 CONECT H1 1 CAG CONECT H2 1 CAI CONECT H3 1 CAN CONECT H4 1 CAL CONECT H5 1 CAM CONECT H6 1 OAK CONECT H7 1 NAJ CONECT H8 1 NAJ END HET 0FK 22 HETNAM 0FK 8-hydroxyquinoline-2-carboxamide FORMUL 0FK C10 H8 N2 O2 RESIDUE 0FL 17 CONECT C1 3 O1 N H1 CONECT O1 1 C1 CONECT N 3 C1 CA H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA N2 HB1 HB2 CONECT OXT 2 C HXT CONECT N2 3 CB HA1 HB3 CONECT H1 1 C1 CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 N2 CONECT HXT 1 OXT CONECT HB3 1 N2 END HET 0FL 17 HETNAM 0FL 3-amino-N-formyl-L-alanine FORMUL 0FL C4 H8 N2 O3 RESIDUE 0FN 18 CONECT OAH 1 CAC CONECT CAC 3 OAH CAD CAA CONECT CAD 3 CAC CAK CAE CONECT CAK 3 CAD CAL H1 CONECT CAL 3 CAK CAM H2 CONECT CAM 3 CAL CAJ H3 CONECT CAJ 3 CAM CAE H4 CONECT CAE 3 CAD CAJ CAB CONECT CAB 3 CAE OAI CAA CONECT OAI 1 CAB CONECT CAA 4 CAC CAB CAF H5 CONECT CAF 2 CAA NAG CONECT NAG 1 CAF CONECT H1 1 CAK CONECT H2 1 CAL CONECT H3 1 CAM CONECT H4 1 CAJ CONECT H5 1 CAA END HET 0FN 18 HETNAM 0FN 1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile FORMUL 0FN C10 H5 N1 O2 RESIDUE 0FO 18 CONECT CAD 3 CAE CAC H1 CONECT CAE 3 CAD OAG OAF CONECT OAG 1 CAE CONECT OAF 2 CAE CAA CONECT CAA 3 OAF CAL CAB CONECT CAL 3 CAA CAK H2 CONECT CAK 3 CAL CAJ H3 CONECT CAJ 3 CAK BR1 CAI CONECT BR1 1 CAJ CONECT CAI 3 CAJ CAB H4 CONECT CAB 3 CAA CAI CAC CONECT CAC 3 CAD CAB OAH CONECT OAH 2 CAC H5 CONECT H1 1 CAD CONECT H2 1 CAL CONECT H3 1 CAK CONECT H4 1 CAI CONECT H5 1 OAH END HET 0FO 18 HETNAM 0FO 6-bromo-4-hydroxy-2H-chromen-2-one FORMUL 0FO C9 H5 Br1 O3 RESIDUE 0FP 114 CONECT CA 4 C CB HA2 HA CONECT C 3 CA O N CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT N 3 C CA1 H CONECT CA1 4 N CB1 C1 HA1 CONECT CB1 4 CA1 CG1 CG2 CG3 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT CG3 4 CB1 HG31 HG32 HG33 CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 CB2 C2 HA3 CONECT CB2 4 CA2 CG11 CG21 CG31 CONECT CG11 4 CB2 HG14 HG15 HG16 CONECT CG21 4 CB2 HG24 HG25 HG26 CONECT CG31 4 CB2 HG34 HG35 HG36 CONECT C2 3 CA2 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 H2 CONECT CA3 4 N2 CB3 C3 HA11 CONECT CB3 4 CA3 CG4 HB21 HB3 CONECT CG4 3 CB3 OD1 ND2 CONECT OD1 1 CG4 CONECT ND2 3 CG4 CE1 CE2 CONECT CE1 4 ND2 HE11 HE12 HE13 CONECT CE2 4 ND2 HE21 HE22 HE23 CONECT C3 3 CA3 O3 N3 CONECT O3 1 C3 CONECT N3 3 C3 CA4 H3 CONECT CA4 4 N3 C4 CB4 HA4 CONECT C4 4 CA4 O4 C11 H62 CONECT O4 2 C4 H63 CONECT CB4 4 CA4 HB11 HB22 HB31 CONECT C11 3 C4 O11 N21 CONECT O11 1 C11 CONECT N21 3 C11 C31 HN2 CONECT C31 4 N21 C311 C41 HC3 CONECT C311 4 C31 C32 H311 H312 CONECT C32 4 C311 H321 H322 H323 CONECT C41 3 C31 C5 C9 CONECT C5 3 C41 C6 HC5 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C41 C8 HC9 CONECT HA2 1 CA CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT H 1 N CONECT HA1 1 CA1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HG14 1 CG11 CONECT HG15 1 CG11 CONECT HG16 1 CG11 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT HG34 1 CG31 CONECT HG35 1 CG31 CONECT HG36 1 CG31 CONECT H2 1 N2 CONECT HA11 1 CA3 CONECT HB21 1 CB3 CONECT HB3 1 CB3 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT H3 1 N3 CONECT HA4 1 CA4 CONECT HB11 1 CB4 CONECT HB22 1 CB4 CONECT HB31 1 CB4 CONECT HN2 1 N21 CONECT HC3 1 C31 CONECT H311 1 C311 CONECT H312 1 C311 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H62 1 C4 CONECT H63 1 O4 END HET 0FP 114 HETSYN 0FP BILC 408 HETNAM 0FP N-(6-aminohexanoyl)-3-methyl-L-valyl-3-methyl-L-valyl-N HETNAM 2 0FP ~1~-[(2S,3S)-3-hydroxy-4-oxo-4-{[(1R)-1-phenylpropyl]am HETNAM 3 0FP ino}butan-2-yl]-N~4~,N~4~-dimethyl-L-aspartamide FORMUL 0FP C37 H63 N7 O7 RESIDUE 0FQ 99 CONECT CB 4 C1B S1P HB HBA CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5D CONECT C1B 3 CB O1B C2B CONECT O1B 1 C1B CONECT C1D 4 C2D O4D N9A H1D CONECT S1P 2 CB C2P CONECT C2A 3 N1A N3A H2A CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 3 C1B C3B C7B CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 3 C2B C4B H3B CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 1 P2A CONECT C4B 3 C3B C5B H4B CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 2 P2A HO5A CONECT C5B 3 C4B C6B H5B CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 P1A C5D CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6B 3 C5B C7B H6B CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 1 P3D CONECT C7B 3 C2B C6B H7B CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3D HO8A CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1D C4A C8A CONECT O9A 2 P3D HO9A CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT HB 1 CB CONECT HBA 1 CB CONECT H1D 1 C1D CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3D 1 C3D CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4B 1 C4B CONECT H4D 1 C4D CONECT HN4P 1 N4P CONECT HO5A 1 O5A CONECT H5B 1 C5B CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6B 1 C6B CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7B 1 C7B CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT HO8A 1 O8A CONECT HN8P 1 N8P CONECT HO9A 1 O9A CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET 0FQ 99 HETNAM 0FQ phenacyl coenzyme A FORMUL 0FQ C29 H42 N7 O17 P3 S1 RESIDUE 0FR 25 CONECT CAI 3 CAH CAD H1 CONECT CAH 3 CAI CAG H2 CONECT CAG 3 CAH CAF H3 CONECT CAF 3 CAG CAE H4 CONECT CAE 3 CAF CAD CAA CONECT CAD 3 CAI CAE NAC CONECT NAC 3 CAD CAB H5 CONECT CAB 3 NAC CAA H6 CONECT CAA 3 CAE CAB CAJ CONECT CAJ 3 CAA OAP CAK CONECT OAP 1 CAJ CONECT CAK 3 CAJ OAL CAO CONECT OAL 2 CAK CAM CONECT CAM 3 OAL CAN H7 CONECT CAN 3 CAM CAO H8 CONECT CAO 3 CAK CAN H9 CONECT H1 1 CAI CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CAF CONECT H5 1 NAC CONECT H6 1 CAB CONECT H7 1 CAM CONECT H8 1 CAN CONECT H9 1 CAO END HET 0FR 25 HETNAM 0FR furan-2-yl(1H-indol-3-yl)methanone FORMUL 0FR C13 H9 N1 O2 RESIDUE 0FS 24 CONECT C01 3 C03 C05 H1 CONECT C02 3 C03 C04 H2 CONECT C03 3 C01 C02 H3 CONECT C04 3 C02 C06 C12 CONECT C05 3 C01 C06 C13 CONECT C06 3 C04 C05 H4 CONECT C07 3 N08 C11 O14 CONECT N08 3 C07 C09 H5 CONECT C09 3 N08 S10 O15 CONECT S10 2 C09 C11 CONECT C11 3 C07 S10 C13 CONECT C12 4 C04 F16 F17 F18 CONECT C13 3 C05 C11 H6 CONECT O14 1 C07 CONECT O15 1 C09 CONECT F16 1 C12 CONECT F17 1 C12 CONECT F18 1 C12 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 C13 END HET 0FS 24 HETNAM 0FS (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidin HETNAM 2 0FS e-2,4-dione FORMUL 0FS C11 H6 F3 N1 O2 S1 RESIDUE 0FT 41 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 C5A CONECT C6 3 C5 N1 H1 CONECT C7 4 C8 N1 H2 H3 CONECT C8 3 C7 C9 N5 CONECT C9 3 C8 N7 H4 CONECT N1 3 C6 C7 C2 CONECT N3 3 C4 C2 H5 CONECT O2 1 C2 CONECT C2 3 N1 N3 O2 CONECT O4 1 C4 CONECT C5A 4 C5 H6 H7 H8 CONECT N5 2 C8 N6 CONECT N6 2 N5 N7 CONECT N7 3 C9 N6 C1' CONECT C1' 4 N7 O4' C2' H9 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H10 CONECT C5' 4 C4' O5' H11 H12 CONECT O5' 2 C5' H13 CONECT C3' 4 C4' O3' C2' H14 CONECT O3' 2 C3' H15 CONECT C2' 4 C1' C3' O2' H16 CONECT O2' 2 C2' H17 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 N3 CONECT H6 1 C5A CONECT H7 1 C5A CONECT H8 1 C5A CONECT H9 1 C1' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H13 1 O5' CONECT H14 1 C3' CONECT H15 1 O3' CONECT H16 1 C2' CONECT H17 1 O2' END HET 0FT 41 HETNAM 0FT 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl] HETNAM 2 0FT methyl}-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine FORMUL 0FT C13 H17 N5 O6 RESIDUE 0FU 17 CONECT C4 3 N3 C5 O4 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAA N1 CONECT NAA 3 C2 H1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAB C5 CONECT NAB 3 C6 H3 H4 CONECT C5 3 C4 C6 NAC CONECT NAC 3 C5 H7 H8 CONECT O4 2 C4 H71 CONECT H1 1 NAA CONECT H2 1 NAA CONECT H3 1 NAB CONECT H4 1 NAB CONECT H7 1 NAC CONECT H8 1 NAC CONECT H71 1 O4 END HET 0FU 17 HETSYN 0FU 4-hydroxy-2,5,6-triaminopyrimidine HETNAM 0FU 2,5,6-triaminopyrimidin-4-ol FORMUL 0FU C4 H7 N5 O1 RESIDUE 0FV 39 CONECT C1 4 O1 C2 H1 H2 CONECT O1 2 C1 PA CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H3 H4 H5 CONECT C5 4 C3 C6 H6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H11 H12 H13 CONECT C10 4 C8 H14 H15 H16 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H17 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H18 CONECT O2B 2 PB H19 CONECT O3B 1 PB CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 O2A CONECT H18 1 O1B CONECT H19 1 O2B END HET 0FV 39 HETSYN 0FV 2-fluorogeranyl diphosphate HETNAM 0FV (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydroge HETNAM 2 0FV n diphosphate FORMUL 0FV C10 H19 F1 O7 P2 RESIDUE 0FW 53 CONECT OAA 1 CAX CONECT OAB 2 CAY HOAB CONECT OAC 1 CAZ CONECT OAD 2 CAX HOAD CONECT OAE 1 CAY CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAF CAM HAH CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CBA HAJ CONECT CAK 3 CAI CBB HAK CONECT CAL 3 CAG CBE HAL CONECT CAM 3 CAH CBE HAM CONECT CAN 3 CAS CBC HAN CONECT CAO 3 CAQ CBD HAO CONECT CAP 3 CAR CBD HAP CONECT CAQ 3 CAO CBF HAQ CONECT CAR 3 CAP CBF HAR CONECT CAS 3 CAN CBG HAS CONECT CAT 3 CBA CBB HAT CONECT CAU 3 CBC CBH HAU CONECT NAV 3 CAZ CBA HNAV CONECT OAW 2 CBB CBC CONECT CAX 3 OAA OAD CBG CONECT CAY 3 OAB OAE CBH CONECT CAZ 3 OAC NAV CBD CONECT CBA 3 CAJ CAT NAV CONECT CBB 3 CAK CAT OAW CONECT CBC 3 CAN CAU OAW CONECT CBD 3 CAO CAP CAZ CONECT CBE 3 CAL CAM CBF CONECT CBF 3 CAQ CAR CBE CONECT CBG 3 CAS CAX CBH CONECT CBH 3 CAU CAY CBG CONECT HOAB 1 OAB CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HNAV 1 NAV END HET 0FW 53 HETNAM 0FW 4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2- HETNAM 2 0FW dicarboxylic acid FORMUL 0FW C27 H19 N1 O6 RESIDUE 0FX 62 CONECT O4P 2 P2 H1 CONECT P2 4 O4P O3P O1G OPP CONECT O3P 1 P2 CONECT O1G 2 P2 C1G CONECT C1G 4 O1G C2G O5G H2 CONECT C2G 4 C1G O2G C3G H3 CONECT O2G 2 C2G H4 CONECT C3G 4 C2G O3G C4G H5 CONECT O3G 2 C3G H6 CONECT C4G 4 C3G N4A C5G H7 CONECT N4A 3 C4G H8 H9 CONECT C5G 4 C4G C6G O5G H11 CONECT C6G 4 C5G H12 H13 H14 CONECT O5G 2 C1G C5G CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5 CONECT O1P 2 P H15 CONECT O2P 1 P CONECT O5 2 P C5 CONECT C5 4 O5 C4 H16 H17 CONECT C4 4 C5 O4 C3 H18 CONECT O4 2 C4 C1 CONECT C3 4 C4 O3 C2 H19 CONECT O3 2 C3 H20 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 O4 C2 N11 H23 CONECT N11 3 C1 C61 C21 CONECT C61 3 N11 C51 H24 CONECT C51 3 C61 C5A C41 CONECT C5A 4 C51 H25 H26 H27 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H28 CONECT C41 3 C51 N31 O41 CONECT O41 1 C41 CONECT H1 1 O4P CONECT H2 1 C1G CONECT H3 1 C2G CONECT H4 1 O2G CONECT H5 1 C3G CONECT H6 1 O3G CONECT H7 1 C4G CONECT H8 1 N4A CONECT H9 1 N4A CONECT H11 1 C5G CONECT H12 1 C6G CONECT H13 1 C6G CONECT H14 1 C6G CONECT H15 1 O1P CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 C4 CONECT H19 1 C3 CONECT H20 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C1 CONECT H24 1 C61 CONECT H25 1 C5A CONECT H26 1 C5A CONECT H27 1 C5A CONECT H28 1 N31 END HET 0FX 62 HETNAM 0FX dTDP-4-amino-4,6-dideoxyglucose FORMUL 0FX C16 H27 N3 O14 P2 RESIDUE 0FY 72 CONECT C34 3 C35 C33 H34 CONECT C14 3 C15 C13 H14 CONECT C28 3 C10 N27 H28 CONECT C25 3 C10 N26 H25 CONECT C35 3 C34 N36 H35 CONECT C37 3 C38 N36 H37 CONECT C8 3 C9 N7 H8 CONECT C10 3 C28 C25 C9 CONECT C33 3 C34 C38 N32 CONECT C38 3 C37 C33 F39 CONECT C9 3 C8 C10 N5 CONECT C15 3 C14 C18 N16 CONECT C13 3 C14 N12 S17 CONECT C4 3 C3 N5 N7 CONECT C6 3 C1 N5 H6 CONECT C3 3 C4 N2 N12 CONECT C1 3 C6 C11 N2 CONECT C30 3 C29 N32 O31 CONECT C21 4 C22 C20 H211 H212 CONECT C22 4 C21 C23 H222 H221 CONECT C20 4 C21 N19 H201 H202 CONECT C24 4 C23 N19 H242 H241 CONECT C23 4 C22 C24 C40 H23 CONECT C11 4 C1 H111 H113 H112 CONECT C40 4 C23 H402 H403 H401 CONECT C18 4 C15 N19 H181 H182 CONECT C29 4 C30 N26 H292 H291 CONECT N27 2 C28 N26 CONECT N16 2 C15 S17 CONECT N2 2 C3 C1 CONECT N26 3 C25 C29 N27 CONECT N5 3 C9 C4 C6 CONECT N36 3 C35 C37 H36 CONECT N7 3 C8 C4 H7 CONECT N32 3 C33 C30 H32 CONECT N12 3 C13 C3 H12 CONECT N19 4 C20 C24 C18 H19 CONECT O31 1 C30 CONECT F39 1 C38 CONECT S17 2 C13 N16 CONECT H34 1 C34 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H23 1 C23 CONECT H111 1 C11 CONECT H113 1 C11 CONECT H112 1 C11 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H401 1 C40 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H32 1 N32 CONECT H12 1 N12 CONECT H36 1 N36 CONECT H7 1 N7 CONECT H19 1 N19 END HET 0FY 72 HETNAM 0FY 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H HETNAM 2 0FY -pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperid HETNAM 3 0FY inium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a HETNAM 4 0FY ]pyrazin-1-ium FORMUL 0FY C27 H32 F1 N10 O1 S1 3+ RESIDUE 0FZ 38 CONECT CAB 4 OAR H1 H2 H3 CONECT OAR 2 CAB CAX CONECT CAX 3 OAR CAM CAW CONECT CAM 3 CAX CAT H4 CONECT CAW 3 CAX CAL H5 CONECT CAL 3 CAW CAG H6 CONECT CAG 3 CAL CAT CAS CONECT CAT 3 CAM CAG CAO CONECT CAO 4 CAT CAN H7 H8 CONECT CAN 4 CAO NAP H9 H10 CONECT NAP 2 CAN CAS CONECT CAS 3 CAG NAP CAU CONECT CAU 3 CAS CAI CAH CONECT CAI 3 CAU CAK H14 CONECT CAK 3 CAI CAV H15 CONECT CAH 3 CAU CAJ H16 CONECT CAJ 3 CAH CAV H17 CONECT CAV 3 CAK CAJ SAY CONECT SAY 4 CAV OAE OAF NAC CONECT OAE 1 SAY CONECT OAF 1 SAY CONECT NAC 3 SAY H18 H19 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAM CONECT H5 1 CAW CONECT H6 1 CAL CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAN CONECT H10 1 CAN CONECT H14 1 CAI CONECT H15 1 CAK CONECT H16 1 CAH CONECT H17 1 CAJ CONECT H18 1 NAC CONECT H19 1 NAC END HET 0FZ 38 HETNAM 0FZ 4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfona HETNAM 2 0FZ mide FORMUL 0FZ C16 H16 N2 O3 S1 RESIDUE 0G 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 O6 C5 N1 CONECT O6 1 C6 CONECT C5 3 N7 C6 C4 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET 0G 38 HETNAM 0G L-GUANOSINE-5'-MONOPHOSPHATE FORMUL 0G C10 H14 N5 O8 P1 RESIDUE 0G0 38 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 F5A CONECT C6 3 C5 N1 H1 CONECT C7 4 C8 N1 H2 H3 CONECT C8 3 C7 C9 N5 CONECT C9 3 C8 N7 H4 CONECT N1 3 C6 C7 C2 CONECT N3 3 C4 C2 H5 CONECT O2 1 C2 CONECT C2 3 N1 N3 O2 CONECT O4 1 C4 CONECT F5A 1 C5 CONECT N5 2 C8 N6 CONECT N6 2 N5 N7 CONECT N7 3 C9 N6 C1' CONECT C1' 4 N7 O4' C2' H6 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H7 CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' H10 CONECT C3' 4 C4' O3' C2' H11 CONECT O3' 2 C3' H12 CONECT C2' 4 C1' C3' O2' H13 CONECT O2' 2 C2' H14 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 N3 CONECT H6 1 C1' CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 O5' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C2' CONECT H14 1 O2' END HET 0G0 38 HETNAM 0G0 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl] HETNAM 2 0G0 methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine FORMUL 0G0 C12 H14 F1 N5 O6 RESIDUE 0G1 56 CONECT CBE 4 OBD H1 H2 H3 CONECT OBD 2 CBE CBA CONECT CBA 3 OBD CBB CAZ CONECT CBB 3 CBA CBC H4 CONECT CBC 3 CBB CAX H5 CONECT CAZ 3 CBA CAY H6 CONECT CAY 3 CAZ CAX H7 CONECT CAX 3 CBC CAY CAG CONECT CAG 3 CAX CAH CAF CONECT CAH 3 CAG CAA CAI CONECT CAA 3 CAH CAB H8 CONECT CAB 3 CAA CAC H9 CONECT CAC 3 CAB CAJ CAD CONECT CAJ 4 CAC CAK CAM OAL CONECT CAK 4 CAJ CAO H10 H11 CONECT CAO 4 CAK H12 H13 H14 CONECT CAM 4 CAJ CAN H15 H16 CONECT CAN 4 CAM H17 H18 H19 CONECT OAL 2 CAJ H20 CONECT CAD 3 CAC CAI H21 CONECT CAI 3 CAH CAD NAE CONECT NAE 3 CAI CAF H22 CONECT CAF 3 CAG NAE CAP CONECT CAP 3 CAF CAT NAQ CONECT CAT 3 CAP SAS CAU CONECT SAS 2 CAT CAW CONECT CAW 3 SAS CAV H23 CONECT CAV 3 CAW CAU H24 CONECT CAU 3 CAT CAV NAR CONECT NAR 3 CAU NAQ H25 CONECT NAQ 2 CAP NAR CONECT H1 1 CBE CONECT H2 1 CBE CONECT H3 1 CBE CONECT H4 1 CBB CONECT H5 1 CBC CONECT H6 1 CAZ CONECT H7 1 CAY CONECT H8 1 CAA CONECT H9 1 CAB CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 CAN CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 OAL CONECT H21 1 CAD CONECT H22 1 NAE CONECT H23 1 CAW CONECT H24 1 CAV CONECT H25 1 NAR END HET 0G1 56 HETNAM 0G1 3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl) HETNAM 2 0G1 -1H-indol-6-yl]pentan-3-ol FORMUL 0G1 C25 H25 N3 O2 S1 RESIDUE 0G2 52 CONECT CBB 4 CAY H1 H2 H3 CONECT CAY 4 CBB CAS H4 H5 CONECT CAS 4 CAY CAZ OBA CAH CONECT CAZ 4 CAS CBC H6 H7 CONECT CBC 4 CAZ H8 H9 H10 CONECT OBA 2 CAS H11 CONECT CAH 3 CAS CAI CAG CONECT CAI 3 CAH CAD H12 CONECT CAG 3 CAH CAF H13 CONECT CAF 3 CAG CAE H14 CONECT CAE 3 CAF CAB CAD CONECT CAB 3 CAE CAA H15 CONECT CAD 3 CAI CAE NAC CONECT NAC 3 CAD CAA H16 CONECT CAA 3 CAB NAC CAJ CONECT CAJ 3 CAA NAK CAM CONECT NAK 3 CAJ NAL H17 CONECT NAL 2 NAK CAN CONECT CAN 3 NAL CAO CAM CONECT CAO 3 CAN CAP H18 CONECT CAM 3 CAJ CAN SAQ CONECT SAQ 2 CAM CAP CONECT CAP 3 CAO SAQ CAR CONECT CAR 3 CAP CAT CAX CONECT CAT 3 CAR CAU H19 CONECT CAU 3 CAT CAV H20 CONECT CAV 3 CAU CAW H21 CONECT CAW 3 CAV CAX H22 CONECT CAX 3 CAR CAW H23 CONECT H1 1 CBB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CAY CONECT H5 1 CAY CONECT H6 1 CAZ CONECT H7 1 CAZ CONECT H8 1 CBC CONECT H9 1 CBC CONECT H10 1 CBC CONECT H11 1 OBA CONECT H12 1 CAI CONECT H13 1 CAG CONECT H14 1 CAF CONECT H15 1 CAB CONECT H16 1 NAC CONECT H17 1 NAK CONECT H18 1 CAO CONECT H19 1 CAT CONECT H20 1 CAU CONECT H21 1 CAV CONECT H22 1 CAW CONECT H23 1 CAX END HET 0G2 52 HETNAM 0G2 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6 HETNAM 2 0G2 -yl]pentan-3-ol FORMUL 0G2 C24 H23 N3 O1 S1 RESIDUE 0G4 42 CONECT F5 1 C5 CONECT C5 3 F5 C4 C6 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H1 H2 CONECT N3 2 C4 C2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H3 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H4 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' S3' H5 H6 CONECT S3' 2 C2' C4' CONECT C4' 4 O4' S3' C5' H7 CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H10 CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B N3B CONECT O2B 2 PB H11 CONECT O1B 1 PB CONECT N3B 3 PB PG H12 CONECT PG 4 N3B O3G O1G O2C CONECT O3G 2 PG H13 CONECT O1G 1 PG CONECT O2C 2 PG H14 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H3 1 C6 CONECT H4 1 C1' CONECT H5 1 C2' CONECT H6 1 C2' CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 O2A CONECT H11 1 O2B CONECT H12 1 N3B CONECT H13 1 O3G CONECT H14 1 O2C END HET 0G4 42 HETSYN 0G4 dCTP analog HETNAM 0G4 [[[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyr HETNAM 2 0G4 imidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosp HETNAM 3 0G4 horyl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid FORMUL 0G4 C8 H14 F1 N4 O11 P3 S1 RESIDUE 0G5 33 CONECT N2 3 C11 H2 H1 CONECT N4 3 C15 C16 H5 CONECT C11 4 N2 C12 C13 H13 CONECT C12 3 C11 O5 OXT CONECT C13 4 C11 C14 H14 H15 CONECT C14 4 C13 C15 H16 H17 CONECT C15 4 N4 C14 H18 H19 CONECT C16 3 N4 C17 O6 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C20 C22 I CONECT C22 3 C17 C21 H23 CONECT O5 1 C12 CONECT O6 1 C16 CONECT I 1 C21 CONECT H2 1 N2 CONECT H5 1 N4 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C22 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT CONECT H1 1 N2 END HET 0G5 33 HETNAM 0G5 N~5~-(3-iodobenzoyl)-L-ornithine FORMUL 0G5 C12 H15 I1 N2 O3 RESIDUE 0G6 65 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG1 HD21 HD3 CONECT N2 3 C1 CA2 H1 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 4 CA2 O2 C3 H33 CONECT O2 2 C2 H34 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD3 HG21 HG31 CONECT CD3 4 CG2 NE HD22 HD31 CONECT NE 3 CD3 CZ1 HE CONECT CZ1 3 NE NH1 NH2 CONECT NH1 3 CZ1 HH11 HH12 CONECT NH2 3 CZ1 HH21 HH22 CONECT C3 4 C2 CL H11 H21 CONECT CL 1 C3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG1 CONECT HG3 1 CG1 CONECT HD21 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG21 1 CG2 CONECT HG31 1 CG2 CONECT HD22 1 CD3 CONECT HD31 1 CD3 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C3 CONECT H21 1 C3 CONECT H33 1 C2 CONECT H34 1 O2 END HET 0G6 65 HETSYN 0G6 PPACK HETNAM 0G6 D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino HETNAM 2 0G6 }-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide FORMUL 0G6 C21 H34 Cl1 N6 O3 1+ RESIDUE 0G7 62 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CG1 4 CB1 CD HG1 H31 CONECT CD 4 N1 CG1 HD H29 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 C3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG2 HB2 HB2A CONECT CG2 4 CB2 CD3 HG2 HG2A CONECT CD3 4 CG2 NE HD3 HD3A CONECT NE 3 CD3 CZ1 HNE CONECT CZ1 3 NE NH1 NH2 CONECT NH1 3 CZ1 HNH1 HNHA CONECT NH2 2 CZ1 HNH2 CONECT C3 4 C2 CL1 H3 H3A CONECT CL1 1 C3 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG1 1 CG1 CONECT H31 1 CG1 CONECT HD 1 CD CONECT H29 1 CD CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HNHA 1 NH1 CONECT HNH2 1 NH2 CONECT H3 1 C3 CONECT H3A 1 C3 END HET 0G7 62 HETSYN 0G7 d-Phe-Pro-Arg chloromethylketone (PPACK) HETNAM 0G7 D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxo HETNAM 2 0G7 hexan-3-yl]-L-prolinamide FORMUL 0G7 C21 H31 Cl1 N6 O3 RESIDUE 0G8 36 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H1 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 N1 H4 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H5 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' S3' H6 H7 CONECT S3' 2 C2' C4' CONECT C4' 4 O4' S3' C5' H8 CONECT C5' 4 C4' O5' H9 H10 CONECT O5' 2 C5' PA CONECT PA 4 O5' O2A O1A O3A CONECT O2A 1 PA CONECT O1A 2 PA H11 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O3B O2B CONECT O1B 2 PB H12 CONECT O3B 2 PB H13 CONECT O2B 1 PB CONECT H1 1 N4 CONECT H2 1 N4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 C2' CONECT H8 1 C4' CONECT H9 1 C5' CONECT H10 1 C5' CONECT H11 1 O1A CONECT H12 1 O1B CONECT H13 1 O3B END HET 0G8 36 HETNAM 0G8 [(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathi HETNAM 2 0G8 olan-2-yl]methyl trihydrogen diphosphate FORMUL 0G8 C8 H13 N3 O9 P2 S1 RESIDUE 0GA 27 CONECT OAD 1 CAL CONECT CAL 3 OAD OAB CAN CONECT OAB 2 CAL H1 CONECT CAN 3 CAL CAG OAK CONECT CAG 3 CAN CAA H2 CONECT CAA 4 CAG H3 H4 H5 CONECT OAK 2 CAN CAP CONECT CAP 3 OAK CAI CAO CONECT CAI 3 CAP CAH H6 CONECT CAH 3 CAI CAJ H7 CONECT CAJ 3 CAH CAQ H8 CONECT CAO 3 CAP OAF CAQ CONECT OAF 2 CAO H9 CONECT CAQ 3 CAJ CAO CAM CONECT CAM 3 CAQ OAC OAE CONECT OAC 2 CAM H10 CONECT OAE 1 CAM CONECT H1 1 OAB CONECT H2 1 CAG CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAI CONECT H7 1 CAH CONECT H8 1 CAJ CONECT H9 1 OAF CONECT H10 1 OAC END HET 0GA 27 HETNAM 0GA 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic HETNAM 2 0GA acid FORMUL 0GA C11 H10 O6 RESIDUE 0GE 80 CONECT C11 3 C21 C8A S CONECT C21 3 C11 C3 H21 CONECT C3 3 C21 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C11 C4A C8 CONECT N3 3 C5 CM1 CM2 CONECT CM1 4 N3 HM11 HM12 HM13 CONECT CM2 4 N3 HM21 HM22 HM23 CONECT S 4 C11 O1S O2S N CONECT O1S 1 S CONECT O2S 1 S CONECT N 3 S CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 HA2 HA3 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 H2 CONECT CA2 4 N2 C2 CB1 HA1 CONECT C2 4 CA2 O2 CM H37 CONECT O2 2 C2 H38 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD2 HD3 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT CM 4 C2 CL HM1 HM2 CONECT CL 1 CM CONECT H21 1 C21 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT H1 1 N1 CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT H2 1 N2 CONECT HA1 1 CA2 CONECT H37 1 C2 CONECT H38 1 O2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HM1 1 CM CONECT HM2 1 CM END HET 0GE 80 HETSYN 0GE 1,5-DANSYL-GLU-GLY-ARG-CHLOROMETHYL KETONE, bound form HETNAM 0GE N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha- HETNAM 2 0GE glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydrox HETNAM 3 0GE yhexan-3-yl]glycinamide FORMUL 0GE C26 H38 Cl1 N7 O7 S1 RESIDUE 0GF 18 CONECT C23 3 C24 O7 OXT CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 C28 BR CONECT C28 3 C27 C29 H25 CONECT C29 3 C24 C28 H26 CONECT C30 4 C26 H27 H28 H29 CONECT O7 1 C23 CONECT BR 1 C27 CONECT H24 1 C25 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C30 CONECT OXT 2 C23 HXT CONECT HXT 1 OXT END HET 0GF 18 HETNAM 0GF 4-bromo-3-methylbenzoic acid FORMUL 0GF C8 H7 Br1 O2 RESIDUE 0GG 35 CONECT N4 3 C31 H4 H2 CONECT N6 3 C33 C34 H7 CONECT C31 4 N4 C32 C33 H32 CONECT C32 3 C31 O8 OXT CONECT C33 4 N6 C31 H33 H34 CONECT C34 3 N6 C35 O9 CONECT C35 4 C34 C36 H35 H36 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 O10 CONECT C39 3 C38 C40 O11 CONECT C40 3 C39 C41 H38 CONECT C41 3 C36 C40 H39 CONECT C42 4 O10 H40 H41 H42 CONECT O8 1 C32 CONECT O9 1 C34 CONECT O10 2 C38 C42 CONECT O11 2 C39 H45 CONECT H4 1 N4 CONECT H7 1 N6 CONECT H32 1 C31 CONECT H33 1 C33 CONECT H34 1 C33 CONECT H35 1 C35 CONECT H36 1 C35 CONECT H37 1 C37 CONECT H38 1 C40 CONECT H39 1 C41 CONECT H40 1 C42 CONECT H41 1 C42 CONECT H42 1 C42 CONECT H45 1 O11 CONECT H2 1 N4 CONECT OXT 2 C32 HXT CONECT HXT 1 OXT END HET 0GG 35 HETNAM 0GG 3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alanine FORMUL 0GG C12 H16 N2 O5 RESIDUE 0GH 94 CONECT CBK 4 CBL H1 H2 H3 CONECT CBL 4 CBK CBM CBN H4 CONECT CBM 4 CBL H5 H6 H7 CONECT CBN 4 CBL NBO H8 H9 CONECT NBO 3 CBN CBP H10 CONECT CBP 3 NBO OBV CBG CONECT OBV 1 CBP CONECT CBG 4 CBP CBH NBF H11 CONECT CBH 4 CBG CBJ OBI H12 CONECT CBJ 4 CBH H13 H14 H15 CONECT OBI 2 CBH H16 CONECT NBF 3 CBG CAX H17 CONECT CAX 4 NBF CAW H19 H20 CONECT CAW 4 CAX CAY NAV H21 CONECT CAY 4 CAW CAZ H22 H23 CONECT CAZ 3 CAY CBA CBE CONECT CBA 3 CAZ CBB H24 CONECT CBB 3 CBA CBC H25 CONECT CBC 3 CBB CBD H26 CONECT CBD 3 CBC CBE H27 CONECT CBE 3 CAZ CBD H28 CONECT NAV 3 CAW CAT H29 CONECT CAT 3 NAV OAU CAP CONECT OAU 1 CAT CONECT CAP 3 CAT CAQ CAO CONECT CAQ 3 CAP CAR H30 CONECT CAO 3 CAP CAN H31 CONECT CAN 3 CAO NAE CAS CONECT NAE 3 CAN CBT SAB CONECT CBT 4 NAE H32 H33 H34 CONECT SAB 4 NAE OAC OAD CAA CONECT OAC 1 SAB CONECT OAD 1 SAB CONECT CAA 4 SAB H35 H36 H37 CONECT CAS 3 CAN CAR H38 CONECT CAR 3 CAQ CAS CAL CONECT CAL 3 CAR OAM NBQ CONECT OAM 1 CAL CONECT NBQ 3 CAL CBR H39 CONECT CBR 4 NBQ CBS CAI H40 CONECT CBS 4 CBR H41 H42 H43 CONECT CAI 3 CBR CAH CAJ CONECT CAH 3 CAI CAG H44 CONECT CAG 3 CAH CAF H45 CONECT CAF 3 CAG CAK H46 CONECT CAK 3 CAF CAJ H47 CONECT CAJ 3 CAI CAK H48 CONECT H1 1 CBK CONECT H2 1 CBK CONECT H3 1 CBK CONECT H4 1 CBL CONECT H5 1 CBM CONECT H6 1 CBM CONECT H7 1 CBM CONECT H8 1 CBN CONECT H9 1 CBN CONECT H10 1 NBO CONECT H11 1 CBG CONECT H12 1 CBH CONECT H13 1 CBJ CONECT H14 1 CBJ CONECT H15 1 CBJ CONECT H16 1 OBI CONECT H17 1 NBF CONECT H19 1 CAX CONECT H20 1 CAX CONECT H21 1 CAW CONECT H22 1 CAY CONECT H23 1 CAY CONECT H24 1 CBA CONECT H25 1 CBB CONECT H26 1 CBC CONECT H27 1 CBD CONECT H28 1 CBE CONECT H29 1 NAV CONECT H30 1 CAQ CONECT H31 1 CAO CONECT H32 1 CBT CONECT H33 1 CBT CONECT H34 1 CBT CONECT H35 1 CAA CONECT H36 1 CAA CONECT H37 1 CAA CONECT H38 1 CAS CONECT H39 1 NBQ CONECT H40 1 CBR CONECT H41 1 CBS CONECT H42 1 CBS CONECT H43 1 CBS CONECT H44 1 CAH CONECT H45 1 CAG CONECT H46 1 CAF CONECT H47 1 CAK CONECT H48 1 CAJ END HET 0GH 94 HETNAM 0GH N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino] HETNAM 2 0GH -1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl( HETNAM 3 0GH methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1, HETNAM 4 0GH 3-dicarboxamide FORMUL 0GH C35 H47 N5 O6 S1 RESIDUE 0GJ 54 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 HA2 HA3 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 H3 CONECT CA2 4 N2 C2 CB1 HA1 CONECT C2 4 CA2 O2 C3 H27 CONECT O2 2 C2 H28 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD2 HD3 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C3 4 C2 CL H11 H21 CONECT CL 1 C3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT H1 1 N1 CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT H3 1 N2 CONECT HA1 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H27 1 C2 CONECT H28 1 O2 CONECT H11 1 C3 CONECT H21 1 C3 END HET 0GJ 54 HETNAM 0GJ L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino} HETNAM 2 0GJ -1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide FORMUL 0GJ C14 H28 Cl1 N6 O5 1+ RESIDUE 0GM 123 CONECT C 3 O CA N CONECT O 1 C CONECT CA 4 C CB1 CB2 HA CONECT CB1 4 CA C1A HB1 HB1A CONECT C1A 3 CB1 C2A C12 CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C11 H4A CONECT C11 3 C4A C5A C12 CONECT C5A 3 C11 C6A H5A CONECT C6A 3 C5A C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C12 H8A CONECT C12 3 C1A C11 C8A CONECT CB2 4 CA C1B HB2 HB2A CONECT C1B 3 CB2 C2B C14 CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C13 H4B CONECT C13 3 C4B C5B C14 CONECT C5B 3 C13 C6B H5B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B C14 H8B CONECT C14 3 C1B C13 C8B CONECT N 3 C CA1 HN CONECT CA1 4 N C1 CB HA1 CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT CB 4 CA1 CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 3 CG OE1 N4 CONECT OE1 1 CD CONECT N1 3 C1 CA2 HN1 CONECT CA2 4 N1 CB3 CH HA2 CONECT CB3 4 CA2 CG1 HB3 HB3A CONECT CG1 4 CB3 CD1 CD2 HG1 CONECT CD1 4 CG1 HD1 HD1A HD1B CONECT CD2 4 CG1 HD2 HD2A HD2B CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HOH CONECT CM 4 CH C2 HM HMA CONECT C2 3 CM O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 HN2 CONECT CA3 4 N2 C3 CB4 HA3 CONECT C3 3 CA3 O3 N3 CONECT O3 1 C3 CONECT CB4 4 CA3 CG2 HB4 HB4A CONECT CG2 4 CB4 CD3 CD4 H17 CONECT CD3 4 CG2 HD3 HD3A H13 CONECT CD4 4 CG2 HD4 HD4A HD4B CONECT N3 3 C3 CA4 HN3 CONECT CA4 4 N3 CG3 HA4 HA4A CONECT CG3 3 CA4 CD5 CD6 CONECT CD5 3 CG3 CE1 HD5 CONECT CD6 3 CG3 CE2 HD6 CONECT CE1 3 CD5 CZ CB5 CONECT CE2 3 CD6 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CB5 4 CE1 N4 HB5 HB5A CONECT N4 3 CD CB5 HN4 CONECT HA 1 CA CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT HN 1 N CONECT HA1 1 CA1 CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HG1 1 CG1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HH 1 CH CONECT HOH 1 OH CONECT HM 1 CM CONECT HMA 1 CM CONECT HN2 1 N2 CONECT HA3 1 CA3 CONECT HB4 1 CB4 CONECT HB4A 1 CB4 CONECT H17 1 CG2 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT H13 1 CD3 CONECT HD4 1 CD4 CONECT HD4A 1 CD4 CONECT HD4B 1 CD4 CONECT HN3 1 N3 CONECT HA4 1 CA4 CONECT HA4A 1 CA4 CONECT HD5 1 CD5 CONECT HD6 1 CD6 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HB5 1 CB5 CONECT HB5A 1 CB5 CONECT HN4 1 N4 END HET 0GM 123 HETSYN 0GM CP-129,541 HETNAM 0GM N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4 HETNAM 2 0GM ,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tric HETNAM 3 0GM osa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(nap HETNAM 4 0GM hthalen-1-ylmethyl)propanamide FORMUL 0GM C51 H61 N5 O6 RESIDUE 0GO 88 CONECT N1 3 C2 C5 C15 CONECT C2 4 N1 C3 C6 C9 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 N1 C4 H6 H7 CONECT C6 4 C2 C7 H8 H9 CONECT C7 4 C6 N8 H10 H11 CONECT N8 3 C7 C9 C11 CONECT C9 3 C2 N8 O10 CONECT O10 1 C9 CONECT C11 4 N8 C12 C18 H12 CONECT C12 3 C11 N13 O14 CONECT N13 3 C12 C19 H13 CONECT O14 1 C12 CONECT C15 4 N1 C16 H14 H15 CONECT C16 4 C15 C17 H16 H17 CONECT C17 4 C16 H18 H19 H20 CONECT C18 4 C11 H21 H22 H23 CONECT C19 4 N13 C20 C24 H24 CONECT C20 4 C19 C21 O31 H25 CONECT C21 4 C20 N22 H26 H27 CONECT N22 3 C21 C23 H28 CONECT C23 4 N22 C32 H30 H31 CONECT C24 4 C19 C25 H32 H33 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H34 CONECT C27 3 C26 C28 H35 CONECT C28 3 C27 C29 H36 CONECT C29 3 C28 C30 H37 CONECT C30 3 C25 C29 H38 CONECT O31 2 C20 H39 CONECT C32 3 C23 C33 C37 CONECT C33 3 C32 C34 H40 CONECT C34 3 C33 C35 H41 CONECT C35 3 C34 C36 H42 CONECT C36 3 C35 C37 C38 CONECT C37 3 C32 C36 H43 CONECT C38 4 C36 C39 C40 H44 CONECT C39 4 C38 H45 H46 H47 CONECT C40 4 C38 H48 H49 H50 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C11 CONECT H13 1 N13 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C21 CONECT H28 1 N22 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 C24 CONECT H33 1 C24 CONECT H34 1 C26 CONECT H35 1 C27 CONECT H36 1 C28 CONECT H37 1 C29 CONECT H38 1 C30 CONECT H39 1 O31 CONECT H40 1 C33 CONECT H41 1 C34 CONECT H42 1 C35 CONECT H43 1 C37 CONECT H44 1 C38 CONECT H45 1 C39 CONECT H46 1 C39 CONECT H47 1 C39 CONECT H48 1 C40 CONECT H49 1 C40 CONECT H50 1 C40 END HET 0GO 88 HETNAM 0GO (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)b HETNAM 2 0GO enzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diaz HETNAM 3 0GO aspiro[4.4]non-7-yl]propanamide FORMUL 0GO C33 H48 N4 O3 RESIDUE 0GQ 121 CONECT NB 3 CM1 HNB1 HNB2 CONECT CM1 4 NB CM2 CM5 HM1 CONECT CM2 4 CM1 CM3 HM21 HM22 CONECT CM5 4 CM1 CM4 HM51 HM52 CONECT CM3 4 CM2 NM HM31 HM32 CONECT NM 3 CM3 CM4 C CONECT CM4 4 CM5 NM HM41 HM42 CONECT C 3 NM O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N1 CONECT O1 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C1 CB1 H1 CONECT CB1 4 N1 CA1 HB31 HB21 CONECT CA1 4 CB1 C2 HA1 HA2 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA2 H2 CONECT CA2 4 N2 CB2 CH HA3 CONECT CB2 4 CA2 CG1 HB22 HB32 CONECT CG1 4 CB2 CD11 CD21 HG CONECT CD11 4 CG1 CE11 HD12 HD13 CONECT CD21 4 CG1 CE21 HD23 HD22 CONECT CE11 4 CD11 CZ1 HE12 HE13 CONECT CE21 4 CD21 CZ1 HE23 HE22 CONECT CZ1 4 CE11 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH C3 HM11 HM2 CONECT C3 3 CM O3 N3 CONECT O3 1 C3 CONECT N3 3 C3 CA3 H3 CONECT CA3 4 N3 C4 CB3 HA4 CONECT C4 3 CA3 O4 N4 CONECT O4 1 C4 CONECT CB3 4 CA3 CG11 CG2 HB CONECT CG11 4 CB3 CD12 HG12 HG13 CONECT CG2 4 CB3 HG21 HG22 HG23 CONECT CD12 4 CG11 HD11 HD14 HD15 CONECT N4 3 C4 CA4 HN2 CONECT CA4 4 N4 CP HCA1 HCA2 CONECT CP 3 CA4 CQ1 CQ2 CONECT CQ1 3 CP NR1 HQ1 CONECT CQ2 3 CP NQ2 NR2 CONECT NR1 2 CQ1 CS CONECT NQ2 3 CQ2 HQ21 HQ22 CONECT NR2 2 CQ2 CS CONECT CS 3 NR1 NR2 CS1 CONECT CS1 4 CS HS11 HS12 HS13 CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT HM1 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HB31 1 CB1 CONECT HB21 1 CB1 CONECT HA1 1 CA1 CONECT HA2 1 CA1 CONECT H2 1 N2 CONECT HA3 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG1 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD23 1 CD21 CONECT HD22 1 CD21 CONECT HE12 1 CE11 CONECT HE13 1 CE11 CONECT HE23 1 CE21 CONECT HE22 1 CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH 1 CH CONECT HO 1 OH CONECT HM11 1 CM CONECT HM2 1 CM CONECT H3 1 N3 CONECT HA4 1 CA3 CONECT HB 1 CB3 CONECT HG12 1 CG11 CONECT HG13 1 CG11 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD12 CONECT HD14 1 CD12 CONECT HD15 1 CD12 CONECT HN2 1 N4 CONECT HCA1 1 CA4 CONECT HCA2 1 CA4 CONECT HQ1 1 CQ1 CONECT HQ21 1 NQ2 CONECT HQ22 1 NQ2 CONECT HS11 1 CS1 CONECT HS12 1 CS1 CONECT HS13 1 CS1 END HET 0GQ 121 HETNAM 0GQ 4-amino-N-{(1R,8R,9R,13R)-16-(4-amino-2-methylpyrimidin HETNAM 2 0GQ -5-yl)-1-benzyl-8-(cyclohexylmethyl)-9-hydroxy-13-[(1S) HETNAM 3 0GQ -1-methylpropyl]-2,6,11,14-tetraoxo-3,7,12,15-tetraazah HETNAM 4 0GQ exadec-1-yl}piperidine-1-carboxamide FORMUL 0GQ C41 H64 N10 O6 RESIDUE 0GR 55 CONECT C2 3 C4 O3 N CONECT C4 3 C2 C5 O8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H7 CONECT O3 1 C2 CONECT O8 2 C4 C7 CONECT N 3 C2 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 OXT CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 NE1 HD1 CONECT CD21 3 CG1 CE2 CE3 CONECT NE1 3 CD11 CE2 HE1 CONECT CE2 3 CD21 NE1 CZ2 CONECT CE3 3 CD21 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C1 HXT CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1 CD11 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET 0GR 55 HETNAM 0GR N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan FORMUL 0GR C22 H25 N3 O5 RESIDUE 0GS 55 CONECT BR1 1 C2 CONECT C2 3 BR1 C3 C8 CONECT C3 3 C2 C4 N53 CONECT C4 3 C3 C5 F52 CONECT C5 3 C4 C7 H1 CONECT C7 3 C5 C8 C10 CONECT C8 3 C2 C7 H2 CONECT C10 4 C7 C13 H3 H4 CONECT C13 4 C10 C15 C23 H5 CONECT C15 4 C13 C17 O50 H6 CONECT C17 4 C15 C19 N28 H7 CONECT C19 4 C17 S22 H8 H9 CONECT S22 4 C19 C23 O26 O27 CONECT C23 4 C13 S22 H10 H11 CONECT O26 1 S22 CONECT O27 1 S22 CONECT N28 3 C17 C30 H12 CONECT C30 4 N28 C33 H14 H15 CONECT C33 3 C30 C34 C41 CONECT C34 3 C33 C36 H16 CONECT C36 3 C34 C37 C43 CONECT C37 3 C36 C39 H17 CONECT C39 3 C37 C41 H18 CONECT C41 3 C33 C39 H19 CONECT C43 4 C36 F44 F45 C46 CONECT F44 1 C43 CONECT F45 1 C43 CONECT C46 4 C43 H20 H21 H22 CONECT O50 2 C15 H23 CONECT F52 1 C4 CONECT N53 3 C3 H24 H25 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C13 CONECT H6 1 C15 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 N28 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C34 CONECT H17 1 C37 CONECT H18 1 C39 CONECT H19 1 C41 CONECT H20 1 C46 CONECT H21 1 C46 CONECT H22 1 C46 CONECT H23 1 O50 CONECT H24 1 N53 CONECT H25 1 N53 END HET 0GS 55 HETNAM 0GS (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1, HETNAM 2 0GS 1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4- HETNAM 3 0GS ol 1,1-dioxide FORMUL 0GS C21 H24 Br1 F3 N2 O3 S1 RESIDUE 0GT 69 CONECT F1 1 C2 CONECT C2 4 F1 F4 C5 H1 CONECT F4 1 C2 CONECT C5 4 C2 C8 H2 H3 CONECT C8 3 C5 C9 C14 CONECT C9 3 C8 N11 H4 CONECT N11 3 C9 C13 H5 CONECT C13 3 N11 C14 C20 CONECT C14 3 C8 C13 C15 CONECT C15 3 C14 C17 H6 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C20 H7 CONECT C20 3 C13 C18 H8 CONECT C22 4 C17 C25 H9 H10 CONECT C25 4 C22 C27 C35 H11 CONECT C27 4 C25 C29 O68 H12 CONECT C29 4 C27 C31 N40 H13 CONECT C31 4 C29 S34 H14 H15 CONECT S34 4 C31 C35 O38 O39 CONECT C35 4 C25 S34 H16 H17 CONECT O38 1 S34 CONECT O39 1 S34 CONECT N40 3 C29 C42 H18 CONECT C42 4 N40 C45 H20 H21 CONECT C45 3 C42 C46 C53 CONECT C46 3 C45 C48 H22 CONECT C48 3 C46 C49 C55 CONECT C49 3 C48 C51 H23 CONECT C51 3 C49 C53 H24 CONECT C53 3 C45 C51 H25 CONECT C55 4 C48 C56 C60 C64 CONECT C56 4 C55 H26 H27 H28 CONECT C60 4 C55 H29 H30 H31 CONECT C64 4 C55 H32 H33 H34 CONECT O68 2 C27 H35 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C9 CONECT H5 1 N11 CONECT H6 1 C15 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C25 CONECT H12 1 C27 CONECT H13 1 C29 CONECT H14 1 C31 CONECT H15 1 C31 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 N40 CONECT H20 1 C42 CONECT H21 1 C42 CONECT H22 1 C46 CONECT H23 1 C49 CONECT H24 1 C51 CONECT H25 1 C53 CONECT H26 1 C56 CONECT H27 1 C56 CONECT H28 1 C56 CONECT H29 1 C60 CONECT H30 1 C60 CONECT H31 1 C60 CONECT H32 1 C64 CONECT H33 1 C64 CONECT H34 1 C64 CONECT H35 1 O68 END HET 0GT 69 HETNAM 0GT (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-dif HETNAM 2 0GT luoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyra HETNAM 3 0GT n-4-ol 1,1-dioxide FORMUL 0GT C27 H34 F2 N2 O3 S1 RESIDUE 0GU 78 CONECT F1 1 C2 CONECT C2 4 F1 C3 C75 F78 CONECT C3 4 C2 C6 H1 H2 CONECT C6 4 C3 C9 H3 H4 CONECT C9 4 C6 C10 C16 C72 CONECT C10 4 C9 N13 H5 H6 CONECT N13 3 C10 C15 H7 CONECT C15 3 N13 C16 C22 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C19 H8 CONECT C19 3 C17 C20 C24 CONECT C20 3 C19 C22 H9 CONECT C22 3 C15 C20 F23 CONECT F23 1 C22 CONECT C24 4 C19 C27 H10 H11 CONECT C27 4 C24 C29 C37 H12 CONECT C29 4 C27 C31 O70 H13 CONECT C31 4 C29 C33 N42 H14 CONECT C33 4 C31 S36 H15 H16 CONECT S36 4 C33 C37 O40 O41 CONECT C37 4 C27 S36 H17 H18 CONECT O40 1 S36 CONECT O41 1 S36 CONECT N42 3 C31 C44 H19 CONECT C44 4 N42 C47 H21 H22 CONECT C47 3 C44 C48 C55 CONECT C48 3 C47 C50 H23 CONECT C50 3 C48 C51 C57 CONECT C51 3 C50 C53 H24 CONECT C53 3 C51 C55 H25 CONECT C55 3 C47 C53 H26 CONECT C57 4 C50 C58 C62 C66 CONECT C58 4 C57 H27 H28 H29 CONECT C62 4 C57 H30 H31 H32 CONECT C66 4 C57 H33 H34 H35 CONECT O70 2 C29 H36 CONECT C72 4 C9 C75 H37 H38 CONECT C75 4 C2 C72 H39 H40 CONECT F78 1 C2 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 N13 CONECT H8 1 C17 CONECT H9 1 C20 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C27 CONECT H13 1 C29 CONECT H14 1 C31 CONECT H15 1 C33 CONECT H16 1 C33 CONECT H17 1 C37 CONECT H18 1 C37 CONECT H19 1 N42 CONECT H21 1 C44 CONECT H22 1 C44 CONECT H23 1 C48 CONECT H24 1 C51 CONECT H25 1 C53 CONECT H26 1 C55 CONECT H27 1 C58 CONECT H28 1 C58 CONECT H29 1 C58 CONECT H30 1 C62 CONECT H31 1 C62 CONECT H32 1 C62 CONECT H33 1 C66 CONECT H34 1 C66 CONECT H35 1 C66 CONECT H36 1 O70 CONECT H37 1 C72 CONECT H38 1 C72 CONECT H39 1 C75 CONECT H40 1 C75 END HET 0GU 78 HETNAM 0GU (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-tri HETNAM 2 0GU fluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl HETNAM 3 0GU )methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide FORMUL 0GU C30 H39 F3 N2 O3 S1 RESIDUE 0GV 73 CONECT C10 4 C9 C19 C1 C5 CONECT C11 4 C12 C9 H1 H2 CONECT C12 4 C11 C13 H3 H4 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H5 CONECT C15 4 C14 C16 H6 H7 CONECT C16 4 C15 C17 H8 H9 CONECT C17 4 C13 C16 C20 H10 CONECT C18 4 C13 H11 H12 H13 CONECT C9 4 C10 C11 C8 H14 CONECT C19 4 C10 H15 H16 H17 CONECT C1 4 C10 C2 H18 H19 CONECT C2 4 C1 C3 H20 H21 CONECT C3 4 C2 O1 C4 H22 CONECT O1 2 C3 H23 CONECT C4 4 C3 C5 H24 H25 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H26 CONECT C7 3 C6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C14 C9 C7 H27 CONECT C20 4 C17 C21 C22 H28 CONECT C21 4 C20 H29 H30 H31 CONECT C22 4 C20 C23 H32 H33 CONECT C23 4 C22 C24 H34 H35 CONECT C24 4 C23 C25 H36 H37 CONECT C25 4 C24 C26 C27 H38 CONECT C26 4 C25 H39 H40 H41 CONECT C27 4 C25 H42 H43 H44 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C9 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 C3 CONECT H23 1 O1 CONECT H24 1 C4 CONECT H25 1 C4 CONECT H26 1 C6 CONECT H27 1 C8 CONECT H28 1 C20 CONECT H29 1 C21 CONECT H30 1 C21 CONECT H31 1 C21 CONECT H32 1 C22 CONECT H33 1 C22 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C24 CONECT H37 1 C24 CONECT H38 1 C25 CONECT H39 1 C26 CONECT H40 1 C26 CONECT H41 1 C26 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C27 END HET 0GV 73 HETSYN 0GV 7-ketocholesterol HETNAM 0GV (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one FORMUL 0GV C27 H44 O2 RESIDUE 0GX 58 CONECT CBD 4 CAT H1 H2 H3 CONECT CAT 4 CBD CAS H4 H5 CONECT CAS 4 CAT OAR H6 H7 CONECT OAR 2 CAS CAN CONECT CAN 3 OAR SAO CAM CONECT SAO 2 CAN CAK CONECT CAM 3 CAN BR1 CAL CONECT BR1 1 CAM CONECT CAL 3 CAM CAP CAK CONECT CAP 4 CAL H8 H9 H10 CONECT CAK 3 SAO CAL CAI CONECT CAI 3 CAK OAJ NAE CONECT OAJ 1 CAI CONECT NAE 3 CAI CAD CAA CONECT CAD 4 NAE CAC CAG H11 CONECT CAC 4 CAD CAB H12 H13 CONECT CAG 4 CAD CAH H14 H15 CONECT CAH 4 CAG CAA H16 H17 CONECT CAA 4 NAE CAH CAF H18 CONECT CAF 4 CAA CAB H19 H20 CONECT CAB 4 CAC CAF CAU H21 CONECT CAU 3 CAB CAZ CAV CONECT CAZ 3 CAU CAY H22 CONECT CAV 3 CAU FBA CAW CONECT FBA 1 CAV CONECT CAW 3 CAV CAX H23 CONECT CAX 3 CAW CAY H24 CONECT CAY 3 CAZ CAX CBB CONECT CBB 4 CAY NBC H25 H26 CONECT NBC 3 CBB H27 H28 CONECT H1 1 CBD CONECT H2 1 CBD CONECT H3 1 CBD CONECT H4 1 CAT CONECT H5 1 CAT CONECT H6 1 CAS CONECT H7 1 CAS CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAD CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAG CONECT H15 1 CAG CONECT H16 1 CAH CONECT H17 1 CAH CONECT H18 1 CAA CONECT H19 1 CAF CONECT H20 1 CAF CONECT H21 1 CAB CONECT H22 1 CAZ CONECT H23 1 CAW CONECT H24 1 CAX CONECT H25 1 CBB CONECT H26 1 CBB CONECT H27 1 NBC CONECT H28 1 NBC END HET 0GX 58 HETNAM 0GX {(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicycl HETNAM 2 0GX o[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2- HETNAM 3 0GX yl)methanone FORMUL 0GX C23 H28 Br1 F1 N2 O2 S1 RESIDUE 0GY 20 CONECT C2 3 C3 O2 O1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C6A O6 CONECT O6B 2 C6A H3 CONECT C6A 3 C6 O6B O6A CONECT O6A 1 C6A CONECT O6 2 C6 H4 CONECT C4A 3 C4 O4A O4B CONECT O4A 2 C4A H5 CONECT O4B 1 C4A CONECT O2 2 C2 H6 CONECT O1 1 C2 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 O6B CONECT H4 1 O6 CONECT H5 1 O4A CONECT H6 1 O2 END HET 0GY 20 HETNAM 0GY (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic aci HETNAM 2 0GY d FORMUL 0GY C7 H6 O7 RESIDUE 0GZ 17 CONECT C8 3 C4 O10 O9 CONECT C11 3 C6 O13 O12 CONECT C6 3 C11 C5 O1 CONECT C4 3 C8 C5 C3 CONECT C2 3 C3 O7 O1 CONECT C5 3 C6 C4 H1 CONECT C3 3 C4 C2 H2 CONECT O10 2 C8 H3 CONECT O9 1 C8 CONECT O7 1 C2 CONECT O1 2 C6 C2 CONECT O13 2 C11 H4 CONECT O12 1 C11 CONECT H1 1 C5 CONECT H2 1 C3 CONECT H3 1 O10 CONECT H4 1 O13 END HET 0GZ 17 HETNAM 0GZ 2-oxo-2H-pyran-4,6-dicarboxylic acid FORMUL 0GZ C7 H4 O6 RESIDUE 0H2 49 CONECT O47 1 C45 CONECT C45 3 O47 C26 N46 CONECT C26 3 C45 C29 C25 CONECT N46 3 C45 C27 H1 CONECT C27 3 N46 O28 C29 CONECT O28 1 C27 CONECT C29 3 C26 C27 C30 CONECT C30 3 C29 C32 H2 CONECT C32 3 C30 C34 RU1 CONECT C34 3 C32 C25 C35 CONECT C25 3 C26 C34 H3 CONECT C35 3 C34 N49 C37 CONECT N49 3 C35 C40 RU1 CONECT C40 3 N49 C39 H4 CONECT C39 3 C40 C38 H5 CONECT C38 3 C39 C37 H6 CONECT C37 3 C35 C38 H7 CONECT N23 2 RU1 C24 CONECT C24 2 N23 S44 CONECT S44 1 C24 CONECT S2 3 RU1 C7 C3 CONECT C7 4 S2 C8 H12 H13 CONECT C8 4 C7 S9 H14 H15 CONECT S9 3 RU1 C8 C10 CONECT C10 4 S9 C6 H16 H17 CONECT C6 4 C10 S5 H18 H19 CONECT S5 3 RU1 C6 C4 CONECT C4 4 S5 C3 H20 H21 CONECT C3 4 S2 C4 H22 H23 CONECT H1 1 N46 CONECT H2 1 C30 CONECT H3 1 C25 CONECT H4 1 C40 CONECT H5 1 C39 CONECT H6 1 C38 CONECT H7 1 C37 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C4 CONECT H21 1 C4 CONECT H22 1 C3 CONECT H23 1 C3 END HET 0H2 49 HETNAM 0H2 [1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoin HETNAM 2 0H2 dol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN]( HETNAM 3 0H2 1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium FORMUL 0H2 C20 H19 N3 O2 Ru1 S4 RESIDUE 0H3 63 CONECT N3 3 C13 C10 C11 CONECT C4 4 C1 H8 H9 H7 CONECT N2 2 C7 C6 CONECT C7 3 N2 C8 C18 CONECT C6 3 N2 C9 H12 CONECT C9 3 C6 C10 C12 CONECT C13 4 N3 C14 H15 H16 CONECT C20 3 N5 C18 H27 CONECT C21 3 C19 C22 H28 CONECT C8 3 C7 C10 H14 CONECT N5 2 C20 C22 CONECT C18 3 C7 C20 C19 CONECT C16 4 C15 C17 H22 H21 CONECT C19 3 C21 C18 H26 CONECT O1 2 C1 C2 CONECT C1 4 C4 O1 C3 H1 CONECT C2 4 O1 C5 H3 H2 CONECT C3 4 C1 H5 H6 H4 CONECT C5 4 C2 N1 H11 H10 CONECT N1 3 C5 C12 H13 CONECT C10 3 N3 C9 C8 CONECT C11 3 N3 N4 O2 CONECT N4 2 C11 C12 CONECT C12 3 C9 N1 N4 CONECT O2 1 C11 CONECT C14 4 C13 O3 H18 H17 CONECT O3 2 C14 C15 CONECT C15 4 C16 O3 H19 H20 CONECT C17 4 C16 H25 H24 H23 CONECT C22 3 C21 N5 O4 CONECT O4 2 C22 C23 CONECT C23 4 O4 H31 H29 H30 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H7 1 C4 CONECT H12 1 C6 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H27 1 C20 CONECT H28 1 C21 CONECT H14 1 C8 CONECT H22 1 C16 CONECT H21 1 C16 CONECT H26 1 C19 CONECT H1 1 C1 CONECT H3 1 C2 CONECT H2 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H4 1 C3 CONECT H11 1 C5 CONECT H10 1 C5 CONECT H13 1 N1 CONECT H18 1 C14 CONECT H17 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H25 1 C17 CONECT H24 1 C17 CONECT H23 1 C17 CONECT H31 1 C23 CONECT H29 1 C23 CONECT H30 1 C23 END HET 0H3 63 HETNAM 0H3 7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]a HETNAM 2 0H3 mino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-on HETNAM 3 0H3 e FORMUL 0H3 C23 H31 N5 O4 RESIDUE 0H4 50 CONECT N3 2 C19 C3 CONECT C4 3 N1 C5 H3 CONECT N2 3 C2 C3 H2 CONECT C7 3 C6 C9 H5 CONECT C6 3 C7 C8 C5 CONECT C9 3 C7 N1 O2 CONECT C13 4 C12 C14 H12 H11 CONECT C20 4 C18 H22 H21 H20 CONECT C8 4 C6 F1 F2 F3 CONECT C18 3 C20 C19 C17 CONECT C16 3 C3 C17 H17 CONECT C19 3 N3 C18 H19 CONECT N1 3 C4 C9 C1 CONECT C1 4 N1 C2 C10 H1 CONECT C2 3 N2 C1 O1 CONECT O1 1 C2 CONECT C3 3 N3 N2 C16 CONECT C5 3 C4 C6 H4 CONECT O2 1 C9 CONECT C10 4 C1 C11 H6 H7 CONECT C11 4 C10 C12 C15 H8 CONECT C12 4 C13 C11 H9 H10 CONECT C14 4 C13 C15 H14 H13 CONECT C15 4 C11 C14 H16 H15 CONECT C17 3 C18 C16 H18 CONECT F1 1 C8 CONECT F2 1 C8 CONECT F3 1 C8 CONECT H3 1 C4 CONECT H2 1 N2 CONECT H5 1 C7 CONECT H12 1 C13 CONECT H11 1 C13 CONECT H22 1 C20 CONECT H21 1 C20 CONECT H20 1 C20 CONECT H17 1 C16 CONECT H19 1 C19 CONECT H1 1 C1 CONECT H4 1 C5 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H14 1 C14 CONECT H13 1 C14 CONECT H16 1 C15 CONECT H15 1 C15 CONECT H18 1 C17 END HET 0H4 50 HETNAM 0H4 (2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4- HETNAM 2 0H4 (trifluoromethyl)pyridin-1(2H)-yl]propanamide FORMUL 0H4 C20 H22 F3 N3 O2 RESIDUE 0H5 32 CONECT C4 3 C3 C5 N7 CONECT C6 3 C1 C5 H1 CONECT C13 4 O11 H2 H3 H4 CONECT C8 3 N7 N9 H5 CONECT C18 3 C14 C17 H6 CONECT C19 4 N16 H7 H8 H9 CONECT C1 3 C6 C2 O11 CONECT C2 3 C1 C3 H10 CONECT C3 3 C4 C2 H11 CONECT C5 3 C4 C6 C10 CONECT N7 2 C4 C8 CONECT N9 2 C8 C10 CONECT C10 3 C5 N9 N12 CONECT O11 2 C13 C1 CONECT N12 3 C10 C14 H12 CONECT C14 3 C18 N12 N15 CONECT N15 2 C14 N16 CONECT N16 3 C19 N15 C17 CONECT C17 3 C18 N16 H13 CONECT H1 1 C6 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C8 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 N12 CONECT H13 1 C17 END HET 0H5 32 HETNAM 0H5 6-methoxy-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amin HETNAM 2 0H5 e FORMUL 0H5 C13 H13 N5 O1 RESIDUE 0H6 47 CONECT C4 4 C2 C5 H1 H2 CONECT C7 4 C6 C8 H3 H4 CONECT C6 4 C7 C5 H5 H6 CONECT C9 4 C8 C5 H7 H8 CONECT C13 3 C12 C14 H9 CONECT C21 3 N1 C22 H10 CONECT C8 4 C7 C9 H11 H12 CONECT C18 3 C15 O19 O20 CONECT C16 3 C15 N17 H13 CONECT N1 3 C21 C2 C24 CONECT C2 4 C4 N1 C3 H14 CONECT C3 3 C2 N10 O11 CONECT C5 4 C4 C6 C9 H15 CONECT N10 3 C3 C12 H16 CONECT O11 1 C3 CONECT C12 3 C13 N10 N17 CONECT C14 3 C13 C15 H17 CONECT C15 3 C18 C16 C14 CONECT N17 2 C16 C12 CONECT O19 1 C18 CONECT O20 2 C18 H18 CONECT C22 3 C21 N23 C25 CONECT N23 2 C22 C24 CONECT C24 3 N1 N23 H19 CONECT C25 4 C22 F26 F27 F28 CONECT F26 1 C25 CONECT F27 1 C25 CONECT F28 1 C25 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C13 CONECT H10 1 C21 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C16 CONECT H14 1 C2 CONECT H15 1 C5 CONECT H16 1 N10 CONECT H17 1 C14 CONECT H18 1 O20 CONECT H19 1 C24 END HET 0H6 47 HETNAM 0H6 6-({(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidaz HETNAM 2 0H6 ol-1-yl]propanoyl}amino)pyridine-3-carboxylic acid FORMUL 0H6 C18 H19 F3 N4 O3 RESIDUE 0H7 39 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 C11 C17 CONECT C3 4 C2 C4 C8 H2 CONECT C4 4 C3 N5 H3 H4 CONECT N5 3 C4 C6 C10 CONECT C6 4 N5 C7 H6 H7 CONECT C7 4 C6 C8 H8 H9 CONECT C8 4 C3 C7 C9 H10 CONECT C9 4 C8 C10 H11 H12 CONECT C10 4 N5 C9 H13 H14 CONECT C11 3 C2 C12 S16 CONECT C12 3 C11 C13 H15 CONECT C13 3 C12 C14 H16 CONECT C14 3 C13 CL1 S16 CONECT CL1 1 C14 CONECT S16 2 C11 C14 CONECT C17 3 C2 C18 S22 CONECT C18 3 C17 C19 H17 CONECT C19 3 C18 C20 H18 CONECT C20 3 C19 CL2 S22 CONECT CL2 1 C20 CONECT S22 2 C17 C20 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C18 CONECT H18 1 C19 END HET 0H7 39 HETNAM 0H7 (3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2 HETNAM 2 0H7 -yl)]methanol FORMUL 0H7 C16 H17 Cl2 N1 O1 S2 RESIDUE 0H8 67 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 N CONECT O4 1 C4 CONECT N 3 C4 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C5 CA2 HN2 CONECT CA2 4 N2 P CB2 HA2 CONECT P 4 CA2 O1P O2P O8 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CB2 4 CA2 CG3 HB1 HB21 CONECT CG3 4 CB2 CD1 HG1 HG24 CONECT CD1 4 CG3 CE HD1 HD21 CONECT CE 4 CD1 NZ HE1 HE2 CONECT NZ 3 CE HNZ1 HNZ2 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HOP2 1 O2P CONECT HB1 1 CB2 CONECT HB21 1 CB2 CONECT HG1 1 CG3 CONECT HG24 1 CG3 CONECT HD1 1 CD1 CONECT HD21 1 CD1 CONECT HE1 1 CE CONECT HE2 1 CE CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT O8 2 P H35 CONECT H35 1 O8 END HET 0H8 67 HETNAM 0H8 N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosph HETNAM 2 0H8 onopentyl]-L-prolinamide FORMUL 0H8 C19 H35 N4 O8 P1 RESIDUE 0H9 31 CONECT CAA 4 OAM H1 H2 H3 CONECT CAE 3 CAG CAN H4 CONECT CAF 3 CAH CAN H5 CONECT CAG 3 CAE CAO H6 CONECT CAH 3 CAF CAO H7 CONECT CAI 4 CAK NAL H8 H9 CONECT CAJ 4 CAN NAL H10 H11 CONECT CAK 4 CAI SAP H12 H13 CONECT CAN 3 CAE CAF CAJ CONECT CAO 3 CAG CAH OAM CONECT NAL 3 CAI CAJ H14 CONECT OAB 1 SAP CONECT OAC 2 SAP H15 CONECT OAD 1 SAP CONECT OAM 2 CAA CAO CONECT SAP 4 CAK OAB OAC OAD CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 CAH CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 NAL CONECT H15 1 OAC END HET 0H9 31 HETNAM 0H9 2-[(4-methoxybenzyl)amino]ethanesulfonic acid FORMUL 0H9 C10 H15 N1 O4 S1 RESIDUE 0HD 37 CONECT C10 3 C09 C11 H1 CONECT N12 3 C13 C02 H2 CONECT C13 3 N12 C21 C14 CONECT C15 3 C14 C16 C19 CONECT C20 3 C21 C16 H3 CONECT C21 3 C13 C20 H4 CONECT O01 1 C02 CONECT C02 3 N12 O01 N03 CONECT N03 3 C02 C04 H5 CONECT C04 4 N03 C05 H6 H7 CONECT C05 4 C04 C06 H8 H9 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H10 CONECT C08 3 C07 C09 H11 CONECT C09 3 C10 C08 H12 CONECT C11 3 C10 C06 H13 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C20 N17 CONECT N17 3 C16 N18 H15 CONECT N18 2 N17 C19 CONECT C19 3 C15 N18 H16 CONECT H1 1 C10 CONECT H2 1 N12 CONECT H3 1 C20 CONECT H4 1 C21 CONECT H5 1 N03 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C05 CONECT H9 1 C05 CONECT H10 1 C07 CONECT H11 1 C08 CONECT H12 1 C09 CONECT H13 1 C11 CONECT H14 1 C14 CONECT H15 1 N17 CONECT H16 1 C19 END HET 0HD 37 HETNAM 0HD 1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea FORMUL 0HD C16 H16 N4 O1 RESIDUE 0HG 51 CONECT N 4 CA H H2 H3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT CA1 4 C1 N1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N1 3 CD CA1 H1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 C7 CONECT BR 1 C4 CONECT C11 3 C2 C6 C7 CONECT C2 3 C11 C3 HC2 CONECT C3 3 C2 C4 H31 CONECT C4 3 BR C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 SG C11 H71 H72 CONECT N2 3 C1 CA2 H4 CONECT CA2 4 N2 C8 HA2 HA3 CONECT C8 3 CA2 O2 OXT1 CONECT O2 1 C8 CONECT OXT1 2 C8 HXT1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT CONECT H3 1 N CONECT HA1 1 CA1 CONECT H1 1 N1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HC2 1 C2 CONECT H31 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HXT1 1 OXT1 END HET 0HG 51 HETSYN 0HG S-(p-bromobenzyl)-glutathione HETNAM 0HG N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)- HETNAM 2 0HG L-cysteinylglycine FORMUL 0HG C17 H23 Br1 N3 O6 S1 1+ RESIDUE 0HH 64 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT N1 3 CD CA1 H1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 C11 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT C11 4 SG C2 H11 H12 CONECT C2 4 C11 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT N2 3 C1 CA2 H3 CONECT CA2 4 N2 CC HA2 HA3 CONECT CC 3 CA2 O2 OXT1 CONECT O2 1 CC CONECT OXT1 2 CC HXT1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H3 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HXT1 1 OXT1 END HET 0HH 64 HETNAM 0HH L-gamma-glutamyl-S-nonyl-L-cysteinylglycine FORMUL 0HH C19 H35 N3 O6 S1 RESIDUE 0HK 48 CONECT C28 3 O29 O11 C30 CONECT O29 1 C28 CONECT C31 3 C34 S37 C30 CONECT C32 3 C41 S44 C30 CONECT C34 3 C31 C35 H1 CONECT C35 3 C34 C36 H2 CONECT C36 3 C35 S37 H3 CONECT C41 3 C32 C42 H4 CONECT C42 3 C41 C43 H5 CONECT C43 3 C42 S44 H6 CONECT O10 2 C8 C9 CONECT O11 2 C28 C5 CONECT O33 2 C30 H7 CONECT S37 2 C31 C36 CONECT S44 2 C32 C43 CONECT C1 4 N2 H8 H9 H10 CONECT C3 4 C4 C9 N2 H11 CONECT C4 4 C3 C5 H12 H13 CONECT C5 4 O11 C4 C6 H14 CONECT C6 4 C5 C7 H15 H16 CONECT C7 4 C6 C8 N2 H17 CONECT C8 4 O10 C7 C9 H18 CONECT C9 4 O10 C3 C8 H19 CONECT C12 4 N2 H20 H21 H22 CONECT C30 4 C28 C31 C32 O33 CONECT N2 4 C1 C3 C7 C12 CONECT H1 1 C34 CONECT H2 1 C35 CONECT H3 1 C36 CONECT H4 1 C41 CONECT H5 1 C42 CONECT H6 1 C43 CONECT H7 1 O33 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 C7 CONECT H18 1 C8 CONECT H19 1 C9 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C12 END HET 0HK 48 HETSYN 0HK Tiotropium HETNAM 0HK (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy HETNAM 2 0HK }-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nona HETNAM 3 0HK ne FORMUL 0HK C19 H22 N1 O4 S2 1+ RESIDUE 0HL 63 CONECT CAN 3 CAS CAG H1 CONECT CAS 3 CAN CAY CAX CONECT CAY 3 CAS CBC H2 CONECT CBC 3 CAY OBG CBF CONECT OBG 2 CBC CBI CONECT CBI 4 OBG H3 H4 H5 CONECT CBF 3 CBC CBB H6 CONECT CBB 3 CBF CAX H7 CONECT CAX 3 CAS CBB CAT CONECT CAT 3 CAX CAO H8 CONECT CAO 3 CAT CAG H9 CONECT CAG 3 CAN CAO SAC CONECT SAC 4 CAG OAH OAI N CONECT OAH 1 SAC CONECT OAI 1 SAC CONECT N 3 SAC CAD CA CONECT CAD 4 N CAJ H10 H11 CONECT CAJ 3 CAD CAP CAQ CONECT CAP 3 CAJ CAU H12 CONECT CAU 3 CAP SAV H13 CONECT SAV 2 CAU CAQ CONECT CAQ 3 CAJ SAV H14 CONECT CA 4 N C CB H15 CONECT C 3 CA O NAK CONECT O 1 C CONECT CB 4 CA CAM H16 H17 CONECT CAM 4 CB NAK H18 H19 CONECT NAK 3 C CAM CAR CONECT CAR 4 NAK CAW H20 H21 CONECT CAW 3 CAR CAZ CBA CONECT CAZ 3 CAW CBD H22 CONECT CBA 3 CAW SBE H23 CONECT SBE 2 CBA CBD CONECT CBD 3 CAZ SBE CBH CONECT CBH 3 CBD NBK NBJ CONECT NBK 2 CBH H24 CONECT NBJ 3 CBH H25 H26 CONECT H1 1 CAN CONECT H2 1 CAY CONECT H3 1 CBI CONECT H4 1 CBI CONECT H5 1 CBI CONECT H6 1 CBF CONECT H7 1 CBB CONECT H8 1 CAT CONECT H9 1 CAO CONECT H10 1 CAD CONECT H11 1 CAD CONECT H12 1 CAP CONECT H13 1 CAU CONECT H14 1 CAQ CONECT H15 1 CA CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 CAM CONECT H19 1 CAM CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CAZ CONECT H23 1 CBA CONECT H24 1 NBK CONECT H25 1 NBJ CONECT H26 1 NBJ END HET 0HL 63 HETNAM 0HL 4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thioph HETNAM 2 0HL en-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thioph HETNAM 3 0HL ene-2-carboximidamide FORMUL 0HL C26 H26 N4 O4 S3 RESIDUE 0HM 55 CONECT CAB 3 CAC CAA H1 CONECT CAC 3 CAB CAD H2 CONECT CAD 3 CAC CAE H3 CONECT CAE 3 CAD CAF H4 CONECT CAF 3 CAE CAA H5 CONECT CAA 3 CAB CAF CAL CONECT CAL 4 CAA NAG H6 H7 CONECT NAG 3 CAL CAK CAH CONECT CAK 3 NAG CAJ H8 CONECT CAJ 3 CAK NAI H9 CONECT NAI 2 CAJ CAH CONECT CAH 3 NAG NAI CBD CONECT CBD 4 CAH NAN H10 H11 CONECT NAN 3 CBD CAM CAO CONECT CAM 3 NAN CAQ H12 CONECT CAQ 3 CAM CAR H13 CONECT CAR 3 CAQ CAP H14 CONECT CAP 3 CAR OBE CAO CONECT OBE 2 CAP H15 CONECT CAO 3 NAN CAP CAS CONECT CAS 3 CAO OAU NAT CONECT OAU 1 CAS CONECT NAT 3 CAS CAX H16 CONECT CAX 3 NAT CAY CAW CONECT CAY 3 CAX CAZ H17 CONECT CAZ 3 CAY CBA H18 CONECT CAW 3 CAX CAV H19 CONECT CAV 3 CAW CBA H20 CONECT CBA 3 CAZ CAV CBB CONECT CBB 4 CBA NBC H21 H22 CONECT NBC 3 CBB H23 H24 CONECT H1 1 CAB CONECT H2 1 CAC CONECT H3 1 CAD CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAK CONECT H9 1 CAJ CONECT H10 1 CBD CONECT H11 1 CBD CONECT H12 1 CAM CONECT H13 1 CAQ CONECT H14 1 CAR CONECT H15 1 OBE CONECT H16 1 NAT CONECT H17 1 CAY CONECT H18 1 CAZ CONECT H19 1 CAW CONECT H20 1 CAV CONECT H21 1 CBB CONECT H22 1 CBB CONECT H23 1 NBC CONECT H24 1 NBC END HET 0HM 55 HETNAM 0HM 2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-im HETNAM 2 0HM idazol-2-yl)methyl]-3-hydroxypyridinium FORMUL 0HM C24 H24 N5 O2 1+ RESIDUE 0HN 18 CONECT OAA 1 CAI CONECT CAI 3 OAA OAB CAJ CONECT OAB 2 CAI H1 CONECT CAJ 3 CAI CAE CAC CONECT CAE 3 CAJ CAL H2 CONECT CAL 3 CAE OAH CAK CONECT OAH 2 CAL CAF CONECT CAF 4 OAH OAG H3 H6 CONECT OAG 2 CAF CAK CONECT CAK 3 CAL OAG CAD CONECT CAD 3 CAK CAC H4 CONECT CAC 3 CAJ CAD H5 CONECT H1 1 OAB CONECT H2 1 CAE CONECT H3 1 CAF CONECT H4 1 CAD CONECT H5 1 CAC CONECT H6 1 CAF END HET 0HN 18 HETSYN 0HN benzo[d][1,3]dioxole-5-carboxylic acid HETNAM 0HN 1,3-benzodioxole-5-carboxylic acid FORMUL 0HN C8 H6 O4 RESIDUE 0HO 16 CONECT OAA 1 CAI CONECT CAI 3 OAA OAB CAJ CONECT OAB 2 CAI H1 CONECT CAJ 3 CAI CAE CAC CONECT CAE 3 CAJ CAL H2 CONECT CAL 3 CAE NAG CAK CONECT NAG 2 CAL SAH CONECT SAH 2 NAG NAF CONECT NAF 2 SAH CAK CONECT CAK 3 CAL NAF CAD CONECT CAD 3 CAK CAC H3 CONECT CAC 3 CAJ CAD H4 CONECT H1 1 OAB CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAC END HET 0HO 16 HETNAM 0HO 2,1,3-benzothiadiazole-5-carboxylic acid FORMUL 0HO C7 H4 N2 O2 S1 RESIDUE 0HQ 5 CONECT C1 3 N1 H1 H2 CONECT N1 2 C1 N2 CONECT N2 1 N1 CONECT H1 1 C1 CONECT H2 1 C1 END HET 0HQ 5 HETSYN 0HQ DIAZOMETHYL GROUP HETNAM 0HQ diazomethane FORMUL 0HQ C1 H2 N2 RESIDUE 0HT 85 CONECT O 2 C H47 CONECT C 4 O CZ CA H48 CONECT CZ 4 C N1 HZA HZB CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD2 HD2A HD2B CONECT CD1 4 CG HD1 HD1A HD1B CONECT N1 3 CZ CA1 H CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 CG2 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT N2 3 C1 CA2 H1 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG11 CG21 HB2 CONECT CG11 4 CB2 CD11 HG14 HG15 CONECT CG21 4 CB2 HG24 HG25 HG26 CONECT CD11 4 CG11 HD11 HD12 HD13 CONECT N3 3 C2 CA3 HN2 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 3 CA3 O3 OXT CONECT CB3 4 CA3 CG3 HBC1 HBC2 CONECT CG3 3 CB3 CD12 CD21 CONECT CD12 3 CG3 CE1 HD14 CONECT CD21 3 CG3 CE2 HD21 CONECT CE1 3 CD12 CZ1 HE1 CONECT CE2 3 CD21 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ CONECT O3 1 C3 CONECT CM 4 OXT HMC1 HMC2 HMC3 CONECT OXT 2 C3 CM CONECT HZA 1 CZ CONECT HZB 1 CZ CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HG14 1 CG11 CONECT HG15 1 CG11 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT HD11 1 CD11 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HN2 1 N3 CONECT HA3 1 CA3 CONECT HBC1 1 CB3 CONECT HBC2 1 CB3 CONECT HD14 1 CD12 CONECT HD21 1 CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ1 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H47 1 O CONECT H48 1 C END HET 0HT 85 HETNAM 0HT methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-va HETNAM 2 0HT lyl-L-isoleucyl-L-phenylalaninate FORMUL 0HT C28 H48 N4 O5 RESIDUE 0HV 35 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N07 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 C18 CONECT N07 3 C04 C08 H5 CONECT C08 3 N07 C09 C13 CONECT C09 3 C08 C10 H6 CONECT C10 3 C09 C11 H7 CONECT C11 3 C10 C12 N21 CONECT C12 3 C11 C13 C14 CONECT C13 3 C08 C12 C17 CONECT C14 3 C12 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 H10 CONECT C17 3 C13 C16 H11 CONECT C18 3 C06 O19 O20 CONECT O19 2 C18 H12 CONECT O20 1 C18 CONECT N21 3 C11 O22 O23 CONECT O22 1 N21 CONECT O23 1 N21 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C05 CONECT H5 1 N07 CONECT H6 1 C09 CONECT H7 1 C10 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 O19 END HET 0HV 35 HETNAM 0HV 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid FORMUL 0HV C17 H12 N2 O4 RESIDUE 0HW 52 CONECT C11 4 C21 O5 H11 H12 CONECT C21 4 C11 H21 H22 H23 CONECT O5 2 C11 C1 CONECT O1 1 C1 CONECT C1 3 O5 O1 C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C3 CONECT C3 4 C2 O2 C4 H31 CONECT C4 3 C3 O4 N CONECT O4 1 C4 CONECT N 3 C4 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 OXT CONECT O3 1 C5 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT OXT 2 C5 HXT CONECT H11 1 C11 CONECT H12 1 C11 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET 0HW 52 HETSYN 0HW CA030 HETNAM 0HW N-[(3S)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L HETNAM 2 0HW -proline FORMUL 0HW C17 H26 N2 O7 RESIDUE 0HX 41 CONECT C4 4 C5 C3 H1 H2 CONECT C5 4 C4 H3 H4 H5 CONECT C6 4 C11 O1 O2 H6 CONECT C11 4 C6 C10 N1 H7 CONECT C7 3 C8 C9 O2 CONECT C8 3 C7 O3 O4 CONECT C9 3 C7 C10 H8 CONECT C10 4 C11 C9 O5 H9 CONECT C12 3 C13 N1 O6 CONECT C13 4 C12 H10 H11 H12 CONECT N1 3 C11 C12 H13 CONECT C3 4 C4 C2 O1 H14 CONECT C1 4 C2 H15 H16 H17 CONECT C2 4 C3 C1 H18 H19 CONECT O1 2 C6 C3 CONECT O2 2 C6 C7 CONECT O3 2 C8 H20 CONECT O4 1 C8 CONECT O5 2 C10 H21 CONECT O6 1 C12 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C11 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 N1 CONECT H14 1 C3 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C2 CONECT H19 1 C2 CONECT H20 1 O3 CONECT H21 1 O5 END HET 0HX 41 HETNAM 0HX pentan-3-yl 2-(acetylamino)-2,4-dideoxy-alpha-L-threo-h HETNAM 2 0HX ex-4-enopyranosiduronic acid FORMUL 0HX C13 H21 N1 O6 RESIDUE 0HY 33 CONECT O1 1 C2 CONECT N1 3 C9 H1 H2 CONECT C1 3 C2 C6 C7 CONECT C2 3 O1 C1 N5 CONECT N2 2 C6 C9 CONECT C3 3 C8 O2 O3 CONECT N3 2 C4 N4 CONECT C4 3 N3 C7 C11 CONECT C5 4 O3 H3 H4 H5 CONECT C6 3 C1 N2 N4 CONECT C7 3 C1 C4 O4 CONECT C8 4 C3 C11 H6 H7 CONECT N4 3 N3 C6 H14 CONECT C9 3 N1 N2 N5 CONECT C10 4 C11 H8 H9 H10 CONECT N5 3 C2 C9 H11 CONECT O2 1 C3 CONECT O3 2 C3 C5 CONECT C11 4 C4 C8 C10 H12 CONECT O4 1 C7 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 N5 CONECT H12 1 C11 CONECT H14 1 N4 END HET 0HY 33 HETNAM 0HY methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyri HETNAM 2 0HY mido[4,5-c]pyridazin-3-yl)butanoate FORMUL 0HY C11 H13 N5 O4 RESIDUE 0HZ 38 CONECT N 3 CA CD C1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 N CA1 O1 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD21 HD31 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD21 1 CD1 CONECT HD31 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET 0HZ 38 HETSYN 0HZ CI-4; [cyclo-(l-Arg-d-Pro)] HETNAM 0HZ amino({3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyra HETNAM 2 0HZ zin-3-yl]propyl}amino)methaniminium FORMUL 0HZ C11 H20 N5 O2 1+ RESIDUE 0I5 62 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C 3 N4 O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O2 N1 CONECT O2 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C1 CA1 H1 CONECT CA1 4 N1 C4 CB1 HA1 CONECT C4 3 CA1 O3 CM CONECT O3 1 C4 CONECT CB1 4 CA1 CG1 HB1 HB21 CONECT CG1 4 CB1 CD HG1 HG2 CONECT CD 3 CG1 CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH1 CONECT CM 4 C4 F1 HM1 HM2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HG1 1 CG1 CONECT HG2 1 CG1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH1 1 CH CONECT F1 1 CM CONECT HM1 1 CM CONECT HM2 1 CM END HET 0I5 62 HETSYN 0I5 Morpholino-Leu-homoPhe-FMK HETNAM 0I5 N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morph HETNAM 2 0I5 olin-4-ylcarbonyl)-L-leucinamide FORMUL 0I5 C22 H32 F1 N3 O4 RESIDUE 0IN 30 CONECT CAE 3 CAF CAG CAI CONECT CAF 4 CAE CAJ HAF HAFA CONECT CAG 3 CAE CAH OAO CONECT CAH 3 CAG NAK CAM CONECT CAI 3 CAE CAN HAI CONECT CAJ 3 CAF CAP CAR CONECT NAK 2 CAH CAQ CONECT NAL 2 CAP CAS CONECT CAM 3 CAH CAN CAT CONECT CAN 3 CAI CAM HAN CONECT OAO 2 CAG HOAO CONECT CAP 3 CAJ NAL HAP CONECT CAQ 3 NAK CAV HAQ CONECT CAR 3 CAJ CAU HAR CONECT CAS 3 NAL CAU HAS CONECT CAT 3 CAM CAV HAT CONECT CAU 3 CAR CAS HAU CONECT CAV 3 CAQ CAT HAV CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAI 1 CAI CONECT HAN 1 CAN CONECT HOAO 1 OAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV END HET 0IN 30 HETNAM 0IN 7-(pyridin-3-ylmethyl)quinolin-8-ol FORMUL 0IN C15 H12 N2 O1 RESIDUE 0IT 63 CONECT C3 4 S C11 H11 H2A CONECT S 4 C3 O2S O1S N CONECT C11 3 C3 C6 C21 CONECT C6 3 C11 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C31 H4 CONECT C31 3 C4 C21 H3 CONECT C21 3 C11 C31 H21 CONECT O2S 1 S CONECT O1S 1 S CONECT N 3 S CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG N1 HD1 HD2 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 CD C CA1 CONECT CA1 4 N1 C1 HA2 HA3 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 H2 CONECT CA2 4 N2 C2 CB1 HA1 CONECT C2 3 CA2 O2 HXT CONECT O2 1 C2 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD21 HD31 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT H11 1 C3 CONECT H2A 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C31 CONECT H21 1 C21 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT HXT 1 C2 CONECT H2 1 N2 CONECT HA1 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD21 1 CD1 CONECT HD31 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET 0IT 63 HETSYN 0IT CVS1578 HETNAM 0IT amino({(4S)-4-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxopi HETNAM 2 0IT peridin-1-yl}acetyl)amino]-5-oxopentyl}amino)methanimin HETNAM 3 0IT ium FORMUL 0IT C20 H31 N6 O5 S1 1+ RESIDUE 0IU 98 CONECT C1 4 N H11 H12 H13 CONECT C2 4 N H21 H22 H23 CONECT C 3 O N CA CONECT O 1 C CONECT N 3 C1 C2 C CONECT N1 3 C3 CA CB CONECT C3 3 N1 O1 CN CONECT O1 1 C3 CONECT CA 4 C N1 HA2 HA3 CONECT CB 4 N1 CG2 CG HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C4 3 O2 CA1 N2 CONECT O2 1 C4 CONECT CA1 4 C4 CN CB1 HA CONECT CN 4 C3 CA1 HN2 HN3 CONECT CB1 4 CA1 CG1 HB1 HB2 CONECT CG1 3 CB1 CD21 ND1 CONECT CD21 3 CG1 SE2 HD21 CONECT SE2 2 CD21 CE11 CONECT CE11 3 SE2 ND1 NZ CONECT ND1 2 CG1 CE11 CONECT NZ 3 CE11 HNZ1 HNZ2 CONECT C11 4 C21 O11 C12 H121 CONECT C21 4 C11 C31 N2 H2 CONECT C31 4 C21 C1' H31 H32 CONECT C1' 4 C31 C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N2 3 C4 C21 HN22 CONECT O11 2 C11 HO1 CONECT C12 4 C11 C22 O12 H122 CONECT C22 4 C12 C32 H211 H221 CONECT C32 4 C22 C41 C5 H3 CONECT C41 4 C32 H41 H42 H43 CONECT C5 4 C32 H51 H52 H53 CONECT O12 2 C12 HO11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA 1 CA1 CONECT HN2 1 CN CONECT HN3 1 CN CONECT HB1 1 CB1 CONECT HB2 1 CB1 CONECT HD21 1 CD21 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT H121 1 C11 CONECT H2 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN22 1 N2 CONECT HO1 1 O11 CONECT H122 1 C12 CONECT H211 1 C22 CONECT H221 1 C22 CONECT H3 1 C32 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H43 1 C41 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HO11 1 O12 END HET 0IU 98 HETSYN 0IU P2-P3 butanediamide renin inhibitor (1) HETNAM 0IU (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R, HETNAM 2 0IU 3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N HETNAM 3 0IU ~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenyle HETNAM 4 0IU thyl]butanediamide FORMUL 0IU C34 H53 N5 O5 S1 RESIDUE 0IV 69 CONECT C 4 C1 S H1 H2A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C O1S O2S N CONECT O1S 1 S CONECT O2S 1 S CONECT N 3 S CA H CONECT CA 4 N CB C7 HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG N1 HD1 HD2 CONECT C7 3 CA O N1 CONECT O 1 C7 CONECT N1 3 CD C7 CA1 CONECT CA1 4 N1 C8 HA2 HA3 CONECT C8 3 CA1 O1 N2 CONECT O1 1 C8 CONECT C21 4 C31 C11 H21 H22 CONECT C31 4 C21 NE H31 H32 CONECT N2 3 C8 CA2 HN2 CONECT CA2 4 N2 C9 CB1 HA1 CONECT C9 3 CA2 O2 H99 CONECT O2 1 C9 CONECT CB1 4 CA2 CG1 HB1 HB21 CONECT CZ 3 NE NH1 NH2 CONECT NE 3 C31 CZ CD1 CONECT C11 4 C21 CG1 H11 H12 CONECT CG1 4 CB1 C11 CD1 HG CONECT CD1 4 NE CG1 HD11 HD21 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT H1 1 C CONECT H2A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT HN2 1 N2 CONECT HA1 1 CA2 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT H11 1 C11 CONECT H12 1 C11 CONECT HG 1 CG1 CONECT HD11 1 CD1 CONECT HD21 1 CD1 CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT H99 1 C9 END HET 0IV 69 HETSYN 0IV CVS1694 HETNAM 0IV 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}- HETNAM 2 0IV N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopro HETNAM 3 0IV pan-2-yl}acetamide FORMUL 0IV C23 H34 N6 O5 S1 RESIDUE 0IW 81 CONECT N1 3 C C2 C6 CONECT C 3 N1 O N CONECT O 1 C CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 CM C5 CONECT CM 4 N4 HM1 HM2 HM3 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C11 4 C21 S1 H11 H221 CONECT C21 4 C11 C31 H211 H24 CONECT C31 4 C21 N2 C4 H3 CONECT N2 3 C1 C31 HN2 CONECT C4 4 C31 C51 H41 H42 CONECT C51 4 C4 C1' H511 H521 CONECT C1' 3 C51 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C12 3 C22 C61 H1 CONECT C22 3 C12 C32 H2 CONECT C32 3 C22 C41 H33 CONECT C41 3 C32 S1 C52 CONECT S1 4 C11 C41 O11 O2 CONECT O11 1 S1 CONECT O2 1 S1 CONECT C52 3 C41 C61 H5 CONECT C61 3 C12 C52 H6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H11 1 C11 CONECT H221 1 C11 CONECT H211 1 C21 CONECT H24 1 C21 CONECT H3 1 C31 CONECT HN2 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H511 1 C51 CONECT H521 1 C51 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1 1 C12 CONECT H2 1 C22 CONECT H33 1 C32 CONECT H5 1 C52 CONECT H6 1 C61 END HET 0IW 81 HETSYN 0IW APC-3316, bound form; 4-Methylpiperazine-1-carboxylic a HETSYN 2 0IW cid [1-[(3-benzenesulfonyl-1-phenethylallyl)carbamoyl]- HETSYN 3 0IW 2-phenylethyl]amide, bound form HETNAM 0IW Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phe HETNAM 2 0IW nyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide FORMUL 0IW C32 H40 N4 O4 S1 RESIDUE 0J0 57 CONECT C13 3 C12 N14 H13 CONECT C15 4 C21 N14 C16 H15 CONECT C17 4 C18 N22 C16 H17 CONECT C20 4 C21 C19 N22 H20 CONECT C21 4 C15 C20 H21 H21A CONECT C24 4 N22 H24 H24A H24B CONECT C28 3 O29 N02 C27 CONECT O29 1 C28 CONECT N02 3 C28 C01 C03 CONECT C01 4 N02 H01 H01A H01B CONECT C27 3 C28 C09 H27 CONECT C09 3 C27 C08 O10 CONECT C08 3 C09 C07 C03 CONECT C07 3 C08 C06 H07 CONECT C06 3 C07 C05 H06 CONECT C05 3 C06 C04 H05 CONECT C04 3 C05 C03 H04 CONECT C03 3 N02 C08 C04 CONECT O10 2 C09 C11 CONECT C11 4 O10 C12 H11 H11A CONECT C12 3 C13 C11 N26 CONECT N26 2 C12 N25 CONECT N25 2 N26 N14 CONECT N14 3 C13 C15 N25 CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C17 C19 H18 H18A CONECT N22 4 C17 C20 C24 C23 CONECT C23 4 N22 H23 H23A H23B CONECT C16 4 C15 C17 H16 H16A CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H27 1 C27 CONECT H07 1 C07 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H04 1 C04 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H16 1 C16 CONECT H16A 1 C16 END HET 0J0 57 HETNAM 0J0 (3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydro HETNAM 2 0J0 quinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azon HETNAM 3 0J0 iabicyclo[3.2.1]octane FORMUL 0J0 C22 H28 N5 O2 1+ RESIDUE 0J2 30 CONECT C1 4 C3 C4 H1 H2 CONECT C2 4 C4 H3 H4 H5 CONECT C3 3 C1 O1 O2 CONECT O1 2 C3 H6 CONECT O2 1 C3 CONECT N1 2 N2 C8 CONECT N2 3 N1 C7 H11 CONECT O3 1 C5 CONECT C4 4 C1 C2 C8 H7 CONECT N3 3 C10 H8 H9 CONECT C5 3 O3 C6 N4 CONECT C6 3 C5 C7 C9 CONECT N4 3 C5 C10 H10 CONECT C7 3 N2 C6 N5 CONECT C8 3 N1 C4 C9 CONECT C9 3 C6 C8 O4 CONECT N5 2 C7 C10 CONECT O4 1 C9 CONECT C10 3 N3 N4 N5 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 O1 CONECT H7 1 C4 CONECT H8 1 N3 CONECT H9 1 N3 CONECT H10 1 N4 CONECT H11 1 N2 END HET 0J2 30 HETNAM 0J2 (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4, HETNAM 2 0J2 5-c]pyridazin-3-yl)butanoic acid FORMUL 0J2 C10 H11 N5 O4 RESIDUE 0J3 54 CONECT CAQ 4 CAO NBE H1 H2 CONECT CAO 4 CAQ NBD H3 H4 CONECT NBD 3 CAO CAA CAP CONECT CAA 4 NBD H6 H7 H8 CONECT CAP 4 NBD CAR H9 H10 CONECT CAR 4 CAP NBE H11 H12 CONECT NBE 3 CAQ CAR CAX CONECT CAX 3 NBE CAM CAJ CONECT CAM 3 CAX CBB H13 CONECT CBB 3 CAM CBA CAZ CONECT CAJ 3 CAX NAT H14 CONECT NAT 2 CAJ CBA CONECT CBA 3 CBB NAT CAN CONECT CAN 3 CBA CAY H15 CONECT CAY 3 CAN CBF CAL CONECT CBF 4 CAY FAE FAF FAD CONECT FAE 1 CBF CONECT FAF 1 CBF CONECT FAD 1 CBF CONECT CAL 3 CAY CAZ H16 CONECT CAZ 3 CBB CAL NAU CONECT NAU 3 CAZ CAS H17 CONECT CAS 4 NAU CAV H18 H19 CONECT CAV 3 CAS CAK CAH CONECT CAK 3 CAV CAW H20 CONECT CAH 3 CAV CAG H21 CONECT CAG 3 CAH CAI H22 CONECT CAI 3 CAG CAW H23 CONECT CAW 3 CAK CAI NBC CONECT NBC 3 CAW OAC OAB CONECT OAC 1 NBC CONECT OAB 1 NBC CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAO CONECT H4 1 CAO CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAR CONECT H12 1 CAR CONECT H13 1 CAM CONECT H14 1 CAJ CONECT H15 1 CAN CONECT H16 1 CAL CONECT H17 1 NAU CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CAK CONECT H21 1 CAH CONECT H22 1 CAG CONECT H23 1 CAI END HET 0J3 54 HETNAM 0J3 3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluo HETNAM 2 0J3 romethyl)quinolin-5-amine FORMUL 0J3 C22 H22 F3 N5 O2 RESIDUE 0J4 27 CONECT O1 1 C4 CONECT C4 3 O1 N1 C3 CONECT N1 3 C4 C1 H4 CONECT C1 3 N1 N5 N2 CONECT N5 3 C1 H1 H2 CONECT N2 2 C1 C2 CONECT C2 3 N2 C3 N3 CONECT C3 3 C4 C2 C6 CONECT C6 3 C3 O2 C5 CONECT O2 1 C6 CONECT N3 3 C2 N4 H3 CONECT N4 2 N3 C5 CONECT C5 3 C6 N4 C7 CONECT C7 4 C5 C10 C8 H5 CONECT C10 4 C7 H6 H7 H8 CONECT C8 3 C7 O4 O3 CONECT O4 2 C8 H9 CONECT O3 1 C8 CONECT H1 1 N5 CONECT H2 1 N5 CONECT H5 1 C7 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 O4 CONECT H4 1 N1 CONECT H3 1 N3 END HET 0J4 27 HETNAM 0J4 (2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4, HETNAM 2 0J4 5-c]pyridazin-3-yl)propanoic acid FORMUL 0J4 C9 H9 N5 O4 RESIDUE 0J5 24 CONECT O4 2 C8 H1 CONECT C8 3 O4 O3 C7 CONECT O3 1 C8 CONECT C7 4 C8 C5 H2 H3 CONECT C5 3 C7 C6 N4 CONECT C6 3 C5 O2 C3 CONECT O2 1 C6 CONECT C3 3 C6 C4 C2 CONECT C4 3 C3 O1 N1 CONECT O1 1 C4 CONECT N4 2 C5 N3 CONECT N3 3 N4 C2 H4 CONECT C2 3 C3 N3 N2 CONECT N2 2 C2 C1 CONECT C1 3 N2 N5 N1 CONECT N5 3 C1 H5 H6 CONECT N1 3 C4 C1 H7 CONECT H1 1 O4 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H5 1 N5 CONECT H6 1 N5 CONECT H7 1 N1 CONECT H4 1 N3 END HET 0J5 24 HETNAM 0J5 (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyr HETNAM 2 0J5 idazin-3-yl)acetic acid FORMUL 0J5 C8 H7 N5 O4 RESIDUE 0J6 34 CONECT O14 1 C13 CONECT C13 3 O14 C15 N12 CONECT C15 3 C13 C20 C16 CONECT C20 3 C15 C19 H1 CONECT C19 3 C20 C23 C18 CONECT C23 3 C19 N22 H2 CONECT N22 3 C23 N21 H3 CONECT N21 2 N22 C18 CONECT C18 3 C19 N21 C17 CONECT C17 3 C18 C16 H4 CONECT C16 3 C15 C17 H5 CONECT N12 3 C13 C8 H6 CONECT C8 3 N12 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C6 H10 CONECT C6 3 C7 C11 C2 CONECT C2 3 C6 N3 N1 CONECT N3 3 C2 N4 H11 CONECT N4 2 N3 N5 CONECT N5 2 N4 N1 CONECT N1 2 C2 N5 CONECT H1 1 C20 CONECT H2 1 C23 CONECT H3 1 N22 CONECT H4 1 C17 CONECT H5 1 C16 CONECT H6 1 N12 CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 N3 END HET 0J6 34 HETNAM 0J6 N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamid HETNAM 2 0J6 e FORMUL 0J6 C15 H11 N7 O1 RESIDUE 0J7 39 CONECT O26 1 C13 CONECT C13 3 O26 N12 C14 CONECT N12 3 C13 C8 H1 CONECT C8 3 N12 C7 C9 CONECT C7 3 C8 C6 H2 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C6 H5 CONECT C6 3 C7 C11 C5 CONECT C5 3 C6 N4 N1 CONECT N4 3 C5 N3 H6 CONECT N3 2 N4 N2 CONECT N2 2 N3 N1 CONECT N1 2 C5 N2 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H7 CONECT C18 3 C19 C17 H8 CONECT C17 3 C18 C16 H9 CONECT C16 3 C17 C15 C20 CONECT C15 3 C14 C16 H10 CONECT C20 3 C16 N25 N21 CONECT N25 2 C20 C24 CONECT C24 3 N25 C23 H11 CONECT C23 3 C24 C22 H12 CONECT C22 3 C23 N21 H13 CONECT N21 2 C20 C22 CONECT H1 1 N12 CONECT H2 1 C7 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 N4 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 C17 CONECT H10 1 C15 CONECT H11 1 C24 CONECT H12 1 C23 CONECT H13 1 C22 END HET 0J7 39 HETNAM 0J7 3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzam HETNAM 2 0J7 ide FORMUL 0J7 C18 H13 N7 O1 RESIDUE 0J8 57 CONECT C4 3 C5 N3 NAS CONECT C5 3 C4 C6 CAL CONECT C6 3 C5 N1 NAX CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAP 4 CAN CBG H1 H2 CONECT CAN 4 CAP NAW H3 H4 CONECT NAW 3 CAN CAO H5 CONECT CAO 4 NAW CAQ H7 H8 CONECT CAQ 4 CAO CBG H9 H10 CONECT CBG 4 CAP CAQ NBI H11 CONECT NBI 3 CBG CAM NAT CONECT CAM 3 NBI CBA H12 CONECT NAT 2 NBI CAJ CONECT CAJ 3 NAT CBA H13 CONECT CBA 3 CAM CAJ CAZ CONECT CAZ 3 CBA CAL CAI CONECT CAL 3 C5 CAZ H14 CONECT CAI 3 CAZ NAS H15 CONECT NAS 2 C4 CAI CONECT C2 3 N1 N3 CBJ CONECT CBJ 4 C2 FAD FAE FAC CONECT FAD 1 CBJ CONECT FAE 1 CBJ CONECT FAC 1 CBJ CONECT NAX 3 C6 CAR H16 CONECT CAR 4 NAX CAY H17 H18 CONECT CAY 3 CAR CAK CAG CONECT CAK 3 CAY CBB H19 CONECT CAG 3 CAY CAF H20 CONECT CAF 3 CAG CAH H21 CONECT CAH 3 CAF CBB H22 CONECT CBB 3 CAK CAH NBH CONECT NBH 3 CBB OAB OAA CONECT OAB 1 NBH CONECT OAA 1 NBH CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAN CONECT H4 1 CAN CONECT H5 1 NAW CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAQ CONECT H10 1 CAQ CONECT H11 1 CBG CONECT H12 1 CAM CONECT H13 1 CAJ CONECT H14 1 CAL CONECT H15 1 CAI CONECT H16 1 NAX CONECT H17 1 CAR CONECT H18 1 CAR CONECT H19 1 CAK CONECT H20 1 CAG CONECT H21 1 CAF CONECT H22 1 CAH END HET 0J8 57 HETNAM 0J8 N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl HETNAM 2 0J8 ]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine FORMUL 0J8 C23 H21 F3 N8 O2 RESIDUE 0J9 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAW CONECT C5 3 C4 C6 CAR CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAX H2 H3 H4 CONECT CAB 4 CAX H5 H6 H7 CONECT CAC 4 CAX H8 H9 H10 CONECT NAD 3 C6 H11 H12 CONECT CAE 3 CAF CAJ H13 CONECT CAF 3 CAE CAL H14 CONECT CAI 3 CAQ CAG H15 CONECT CAJ 3 CAE CAS H16 CONECT CAK 3 CAS CAG H17 CONECT CAL 3 CAF CAT H18 CONECT NAO 2 CAR NAW CONECT CAQ 3 CAI CAR CAT CONECT CAR 3 C5 NAO CAQ CONECT CAS 3 CAJ CAK CAT CONECT CAT 3 CAL CAQ CAS CONECT NAW 3 C4 NAO CAX CONECT CAX 4 CAA CAB CAC NAW CONECT CAG 3 CAI CAK H19 CONECT H1 1 C2 CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 NAD CONECT H12 1 NAD CONECT H13 1 CAE CONECT H14 1 CAF CONECT H15 1 CAI CONECT H16 1 CAJ CONECT H17 1 CAK CONECT H18 1 CAL CONECT H19 1 CAG END HET 0J9 43 HETNAM 0J9 1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyri HETNAM 2 0J9 midin-4-amine FORMUL 0J9 C19 H19 N5 RESIDUE 0JA 57 CONECT F1 1 C2 CONECT C2 3 F1 C3 C23 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 O6 C22 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 N21 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 N11 C20 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 S19 CONECT N13 3 C12 C14 H5 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 C17 C18 H6 CONECT C17 4 C16 C18 H7 H8 CONECT C18 4 C16 C17 H9 H10 CONECT S19 2 C12 C20 CONECT C20 3 C10 S19 N21 CONECT N21 2 C7 C20 CONECT C22 3 C5 C23 H11 CONECT C23 3 C2 C22 N24 CONECT N24 3 C23 C25 H12 CONECT C25 3 N24 O26 C27 CONECT O26 1 C25 CONECT C27 3 C25 C28 C32 CONECT C28 3 C27 C29 H13 CONECT C29 3 C28 C30 H14 CONECT C30 3 C29 C31 H15 CONECT C31 3 C30 C32 C34 CONECT C32 3 C27 C31 CL3 CONECT CL3 1 C32 CONECT C34 4 C31 C35 C36 C37 CONECT C35 4 C34 C36 H16 H17 CONECT C36 4 C34 C35 H18 H19 CONECT C37 2 C34 N38 CONECT N38 1 C37 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 N13 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C22 CONECT H12 1 N24 CONECT H13 1 C28 CONECT H14 1 C29 CONECT H15 1 C30 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C36 CONECT H19 1 C36 END HET 0JA 57 HETNAM 0JA 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylc HETNAM 2 0JA arbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-f HETNAM 3 0JA luorophenyl]benzamide FORMUL 0JA C27 H19 Cl1 F1 N5 O3 S1 RESIDUE 0JB 34 CONECT O14 1 C13 CONECT C13 3 O14 C15 N12 CONECT C15 3 C13 C20 C16 CONECT C20 3 C15 N21 C19 CONECT N21 3 C20 C22 H1 CONECT C22 3 N21 N23 H2 CONECT N23 2 C22 C19 CONECT C19 3 C20 N23 C18 CONECT C18 3 C19 C17 H4 CONECT C17 3 C18 C16 H5 CONECT C16 3 C15 C17 H6 CONECT N12 3 C13 C8 H7 CONECT C8 3 N12 C7 C9 CONECT C7 3 C8 C6 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C11 C2 CONECT C2 3 C6 N3 N1 CONECT N3 3 C2 N4 H12 CONECT N4 2 N3 N5 CONECT N5 2 N4 N1 CONECT N1 2 C2 N5 CONECT H1 1 N21 CONECT H2 1 C22 CONECT H4 1 C18 CONECT H5 1 C17 CONECT H6 1 C16 CONECT H7 1 N12 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 N3 END HET 0JB 34 HETNAM 0JB N-[3-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazole-7-carbo HETNAM 2 0JB xamide FORMUL 0JB C15 H11 N7 O1 RESIDUE 0JC 28 CONECT PT1 4 N1 N2 I1 I2 CONECT N1 4 PT1 C1 H1 H14 CONECT N2 4 PT1 C2 H2 H16 CONECT C1 4 N1 C2 H3 H4 CONECT C2 4 N2 C1 H5 H6 CONECT I1 2 PT1 PT2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H1 1 N1 CONECT H14 1 N1 CONECT H2 1 N2 CONECT H16 1 N2 CONECT I2 2 PT1 PT2 CONECT PT2 4 I1 I2 N3 N4 CONECT N3 4 PT2 C8 H9 H10 CONECT N4 4 PT2 C9 H11 H12 CONECT C8 4 N3 C9 H51 H7 CONECT C9 4 N4 C8 H61 H8 CONECT H51 1 C8 CONECT H61 1 C9 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H11 1 N4 CONECT H12 1 N4 END HET 0JC 28 HETNAM 0JC Di-mu-iodobis(ethylenediamine)diplatinum(II) FORMUL 0JC C4 H16 I2 N4 Pt2 2+ RESIDUE 0JD 21 CONECT OAA 2 CAJ H1 CONECT CAJ 3 OAA OAB CAM CONECT OAB 1 CAJ CONECT CAM 4 CAJ OAI CAG H2 CONECT OAI 2 CAM CAL CONECT CAL 3 OAI CAF CAK CONECT CAF 3 CAL CAD H3 CONECT CAD 3 CAF CAC H4 CONECT CAC 3 CAD CAE H5 CONECT CAE 3 CAC CAK H6 CONECT CAK 3 CAL CAE OAH CONECT OAH 2 CAK CAG CONECT CAG 4 CAM OAH H7 H8 CONECT H1 1 OAA CONECT H2 1 CAM CONECT H3 1 CAF CONECT H4 1 CAD CONECT H5 1 CAC CONECT H6 1 CAE CONECT H7 1 CAG CONECT H8 1 CAG END HET 0JD 21 HETNAM 0JD (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid FORMUL 0JD C9 H8 O4 RESIDUE 0JE 47 CONECT CAZ 4 CAY H1 H2 H3 CONECT CAY 4 CAZ OAX H4 H5 CONECT OAX 2 CAY CAB CONECT CAB 3 OAX CAC CAA CONECT CAC 3 CAB CAI H6 CONECT CAA 3 CAB FAW CAD CONECT FAW 1 CAA CONECT CAD 3 CAA CAH H7 CONECT CAH 3 CAD NAG CAI CONECT NAG 3 CAH CAF H8 CONECT CAI 3 CAC CAH NAE CONECT NAE 2 CAI CAF CONECT CAF 3 NAG NAE CAJ CONECT CAJ 3 CAF NAK CAN CONECT NAK 3 CAJ NAL H10 CONECT NAL 2 NAK CAM CONECT CAM 3 NAL CAN H11 CONECT CAN 3 CAJ CAM NAO CONECT NAO 3 CAN CAP H12 CONECT CAP 3 NAO OAR NAQ CONECT OAR 1 CAP CONECT NAQ 3 CAP CAU CAS CONECT CAU 4 NAQ CAV H13 H14 CONECT CAV 4 CAU H15 H16 H17 CONECT CAS 4 NAQ CAT H18 H19 CONECT CAT 4 CAS H20 H21 H22 CONECT H1 1 CAZ CONECT H2 1 CAZ CONECT H3 1 CAZ CONECT H4 1 CAY CONECT H5 1 CAY CONECT H6 1 CAC CONECT H7 1 CAD CONECT H8 1 NAG CONECT H10 1 NAK CONECT H11 1 CAM CONECT H12 1 NAO CONECT H13 1 CAU CONECT H14 1 CAU CONECT H15 1 CAV CONECT H16 1 CAV CONECT H17 1 CAV CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CAT CONECT H21 1 CAT CONECT H22 1 CAT END HET 0JE 47 HETNAM 0JE 3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazo HETNAM 2 0JE l-4-yl]-1,1-diethylurea FORMUL 0JE C17 H21 F1 N6 O2 RESIDUE 0JF 69 CONECT C24 4 O2 H1 H2 H3 CONECT O2 2 C24 C5 CONECT C5 3 O2 C6 C4 CONECT C6 3 C5 C1 H4 CONECT C4 3 C5 O3 C3 CONECT O3 2 C4 C25 CONECT C25 4 O3 H5 H6 H7 CONECT C3 3 C4 O4 C2 CONECT O4 2 C3 C26 CONECT C26 4 O4 H8 H9 H10 CONECT C2 3 C3 C1 H11 CONECT C1 3 C6 C2 N5 CONECT N5 3 C1 C16 H12 CONECT C16 3 N5 N2 N1 CONECT N2 2 C16 C13 CONECT N1 2 C16 C15 CONECT C15 3 N1 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C13 3 N2 C14 N3 CONECT N3 3 C13 C19 C18 CONECT C19 4 N3 C20 H15 H16 CONECT C18 4 N3 C17 H17 H18 CONECT C17 4 C18 C21 H19 H20 CONECT C21 4 C17 C20 H21 H22 CONECT C20 4 C19 C21 C22 H23 CONECT C22 3 C20 O1 N4 CONECT O1 1 C22 CONECT N4 3 C22 C23 H24 CONECT C23 4 N4 C7 H25 H26 CONECT C7 3 C23 C8 C12 CONECT C8 3 C7 C9 H27 CONECT C9 3 C8 C10 H28 CONECT C10 3 C9 C27 C11 CONECT C27 4 C10 H29 H30 H31 CONECT C11 3 C10 C12 H32 CONECT C12 3 C7 C11 H33 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C6 CONECT H5 1 C25 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H10 1 C26 CONECT H11 1 C2 CONECT H12 1 N5 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C20 CONECT H24 1 N4 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C8 CONECT H28 1 C9 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C27 CONECT H32 1 C11 CONECT H33 1 C12 END HET 0JF 69 HETNAM 0JF (3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)a HETNAM 2 0JF mino]pyrimidin-4-yl}piperidine-3-carboxamide FORMUL 0JF C27 H33 N5 O4 RESIDUE 0JG 50 CONECT N01 3 C02 H1 H2 CONECT C02 3 N01 C03 N29 CONECT C03 3 C02 C04 C19 CONECT C04 3 C03 N05 N27 CONECT N05 3 C04 C06 C10 CONECT C06 3 N05 C07 H3 CONECT C07 3 C06 C08 H4 CONECT C08 4 C07 O09 H5 H6 CONECT O09 2 C08 H7 CONECT C10 3 N05 C11 C19 CONECT C11 4 C10 C12 H8 H9 CONECT C12 4 C11 C13 C17 H10 CONECT C13 3 C12 O14 O16 CONECT O14 2 C13 C15 CONECT C15 4 O14 H11 H12 H13 CONECT O16 1 C13 CONECT C17 2 C12 N18 CONECT N18 1 C17 CONECT C19 3 C03 C10 C20 CONECT C20 3 C19 C21 C26 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 C23 H15 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H16 H17 H18 CONECT C25 3 C23 C26 H19 CONECT C26 3 C20 C25 H20 CONECT N27 2 C04 C28 CONECT C28 3 N27 N29 H21 CONECT N29 2 C02 C28 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H3 1 C06 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 O09 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C28 END HET 0JG 50 HETSYN 0JG (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H- HETSYN 2 0JG pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate HETNAM 0JG methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl] HETNAM 2 0JG -5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2- HETNAM 3 0JG cyanopropanoate FORMUL 0JG C21 H21 N5 O3 RESIDUE 0JH 61 CONECT N01 3 C02 H1 H2 CONECT C02 3 N01 C03 N32 CONECT C03 3 C02 C04 C22 CONECT C04 3 C03 N05 N30 CONECT N05 3 C04 C06 C10 CONECT C06 4 N05 C07 H3 H4 CONECT C07 4 C06 C08 H5 H6 CONECT C08 4 C07 O09 H7 H8 CONECT O09 2 C08 H9 CONECT C10 3 N05 C11 C22 CONECT C11 4 C10 C12 H10 H11 CONECT C12 4 C11 C13 C20 H12 CONECT C13 3 C12 O14 O19 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C17 C18 CONECT C16 4 C15 H13 H14 H15 CONECT C17 4 C15 H16 H17 H18 CONECT C18 4 C15 H19 H20 H21 CONECT O19 1 C13 CONECT C20 2 C12 N21 CONECT N21 1 C20 CONECT C22 3 C03 C10 C23 CONECT C23 3 C22 C24 C29 CONECT C24 3 C23 C25 H22 CONECT C25 3 C24 C26 H23 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H24 H25 H26 CONECT C28 3 C26 C29 H27 CONECT C29 3 C23 C28 H28 CONECT N30 2 C04 C31 CONECT C31 3 N30 N32 H29 CONECT N32 2 C02 C31 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C08 CONECT H9 1 O09 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C24 CONECT H23 1 C25 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C28 CONECT H28 1 C29 CONECT H29 1 C31 END HET 0JH 61 HETSYN 0JH (E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl HETSYN 2 0JH -7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate, boun HETSYN 3 0JH d form HETNAM 0JH tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-met HETNAM 2 0JH hylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop HETNAM 3 0JH anoate FORMUL 0JH C24 H29 N5 O3 RESIDUE 0JJ 45 CONECT C7 4 C5 H1 H2 H3 CONECT C5 3 C7 C6 N2 CONECT C6 3 C5 C4 H4 CONECT N2 2 C5 S1 CONECT S1 2 N2 C4 CONECT C4 3 C6 S1 C3 CONECT C3 3 C4 C1 N1 CONECT C1 3 C3 C2 H5 CONECT C2 3 C1 C8 H6 CONECT N1 2 C3 N3 CONECT N3 3 N1 C8 C9 CONECT C8 3 C2 N3 N4 CONECT N4 2 C8 N5 CONECT N5 2 N4 C9 CONECT C9 3 N3 N5 C10 CONECT C10 4 C9 N6 H7 H8 CONECT N6 3 C10 C11 H9 CONECT C11 3 N6 C12 C14 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 N7 H11 CONECT N7 2 C13 C15 CONECT C15 3 N7 C16 C14 CONECT C16 3 C15 C17 H12 CONECT C14 3 C11 C15 N8 CONECT N8 2 C14 C18 CONECT C18 3 N8 C17 H13 CONECT C17 3 C16 C18 O1 CONECT O1 2 C17 C19 CONECT C19 4 O1 H14 H15 H16 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 C1 CONECT H6 1 C2 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 N6 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C16 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 END HET 0JJ 45 HETNAM 0JJ 7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triaz HETNAM 2 0JJ olo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-ami HETNAM 3 0JJ ne FORMUL 0JJ C19 H16 N8 O1 S1 RESIDUE 0JK 44 CONECT C18 3 C17 C13 H1 CONECT C17 3 C18 C21 C16 CONECT C21 3 C17 C20 H2 CONECT C20 3 C21 C19 H3 CONECT C19 3 C20 N5 H4 CONECT N5 2 C19 C16 CONECT C16 3 C17 N5 C15 CONECT C15 3 C16 C14 H5 CONECT C14 3 C15 C13 H6 CONECT C13 3 C18 C14 C12 CONECT C12 4 C13 N4 H7 H8 CONECT N4 3 C12 C10 N3 CONECT C10 3 N4 C11 C9 CONECT C11 3 C10 O1 N1 CONECT O1 1 C11 CONECT N3 2 N4 N2 CONECT N2 2 N3 C9 CONECT C9 3 C10 N2 C8 CONECT C8 4 C9 C7 H9 H10 CONECT C7 4 C8 N1 H11 H12 CONECT N1 3 C11 C7 C4 CONECT C4 3 N1 C3 C5 CONECT C3 3 C4 C2 H13 CONECT C2 3 C3 C1 H14 CONECT C1 3 C2 C6 H15 CONECT C6 3 C1 C5 H16 CONECT C5 3 C4 C6 H17 CONECT H1 1 C18 CONECT H2 1 C21 CONECT H3 1 C20 CONECT H4 1 C19 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C6 CONECT H17 1 C5 END HET 0JK 44 HETNAM 0JK 5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H- HETNAM 2 0JK [1,2,3]triazolo[4,5-c]pyridin-4-one FORMUL 0JK C21 H17 N5 O1 RESIDUE 0JL 55 CONECT CBF 4 CBE H1 H2 H3 CONECT CBE 3 CBF CBB NBD CONECT CBB 3 CBE CBA H4 CONECT NBD 2 CBE S CONECT S 2 NBD CBA CONECT CBA 3 CBB S NAZ CONECT NAZ 3 CBA CAT CAY CONECT CAT 3 NAZ CAS OBG CONECT CAS 3 CAT CAW NAR CONECT OBG 1 CAT CONECT CAY 3 NAZ CAX H6 CONECT CAX 3 CAY CAW H7 CONECT CAW 3 CAS CAX NAV CONECT NAV 2 CAW NAU CONECT NAU 2 NAV NAR CONECT NAR 3 CAS NAU CAP CONECT CAP 4 NAR CAQ CAO H8 CONECT CAQ 4 CAP H9 H10 H11 CONECT CAO 3 CAP CAI CAN CONECT CAI 3 CAO CAH H12 CONECT CAH 3 CAI CAG CAL CONECT CAG 3 CAH CAF H13 CONECT CAN 3 CAO CAM H14 CONECT CAM 3 CAN CAL H15 CONECT CAL 3 CAH CAM NAK CONECT NAK 2 CAL CAJ CONECT CAJ 3 NAK CAF H16 CONECT CAF 3 CAG CAJ OAE CONECT OAE 2 CAF CAD CONECT CAD 4 OAE CAC H17 H18 CONECT CAC 4 CAD OAB H19 H20 CONECT OAB 2 CAC CAA CONECT CAA 4 OAB H21 H22 H23 CONECT H1 1 CBF CONECT H2 1 CBF CONECT H3 1 CBF CONECT H4 1 CBB CONECT H6 1 CAY CONECT H7 1 CAX CONECT H8 1 CAP CONECT H9 1 CAQ CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAI CONECT H13 1 CAG CONECT H14 1 CAN CONECT H15 1 CAM CONECT H16 1 CAJ CONECT H17 1 CAD CONECT H18 1 CAD CONECT H19 1 CAC CONECT H20 1 CAC CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAA END HET 0JL 55 HETNAM 0JL 3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3 HETNAM 2 0JL -methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazol HETNAM 3 0JL o[4,5-c]pyridin-4-one FORMUL 0JL C23 H22 N6 O3 S1 RESIDUE 0JM 46 CONECT O5 2 C16 H1 CONECT C16 3 O5 O1 C13 CONECT O1 1 C16 CONECT C13 4 C16 C12 N2 H2 CONECT C12 4 C13 C14 C15 S1 CONECT C14 4 C12 H3 H4 H5 CONECT C15 4 C12 H6 H7 H8 CONECT S1 2 C12 C11 CONECT N2 3 C13 C11 C10 CONECT C11 4 S1 N2 C9 H10 CONECT C10 4 N2 O4 C9 H11 CONECT O4 2 C10 H12 CONECT C9 4 C11 C10 N1 H13 CONECT N1 3 C9 C8 H14 CONECT C8 3 N1 O6 C7 CONECT O6 1 C8 CONECT C7 4 C8 C17 C1 H15 CONECT C17 3 C7 O2 O3 CONECT O2 2 C17 H16 CONECT O3 1 C17 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H17 CONECT C2 3 C1 C3 H18 CONECT C3 3 C2 C4 H19 CONECT C4 3 C3 C5 H20 CONECT C5 3 C6 C4 H21 CONECT H1 1 O5 CONECT H2 1 C13 CONECT H3 1 C14 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H10 1 C11 CONECT H11 1 C10 CONECT H12 1 O4 CONECT H13 1 C9 CONECT H14 1 N1 CONECT H15 1 C7 CONECT H16 1 O2 CONECT H17 1 C6 CONECT H18 1 C2 CONECT H19 1 C3 CONECT H20 1 C4 CONECT H21 1 C5 END HET 0JM 46 HETSYN 0JM Carbenicillin HETNAM 0JM (2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}- HETNAM 2 0JM 7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan HETNAM 3 0JM e-2-carboxylic acid FORMUL 0JM C17 H20 N2 O6 S1 RESIDUE 0JN 46 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAX CONECT C5 3 C4 C6 CAS CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAY H2 H3 H4 CONECT CAB 4 CAY H5 H6 H7 CONECT CAE 3 CAF CAI H8 CONECT CAF 3 CAE CAK H9 CONECT CAG 3 CAH CAJ H10 CONECT CAH 3 CAG CAR H11 CONECT CAI 3 CAE CAT H12 CONECT CAJ 3 CAG CAT H13 CONECT CAR 3 CAH CAM CAU CONECT CAS 3 C5 NAP CAM CONECT CAT 3 CAI CAJ CAU CONECT NAX 3 C4 CAY NAP CONECT CAY 4 CAA CAB NAX CAC CONECT CAC 4 CAY H14 H15 H16 CONECT NAP 2 CAS NAX CONECT NAD 3 C6 H17 H18 CONECT CAM 4 CAR CAS H19 H20 CONECT CAU 3 CAR CAT CAK CONECT CAK 3 CAF CAU H21 CONECT H1 1 C2 CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAG CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 CAJ CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAC CONECT H17 1 NAD CONECT H18 1 NAD CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAK END HET 0JN 46 HETNAM 0JN 1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4- HETNAM 2 0JN d]pyrimidin-4-amine FORMUL 0JN C20 H21 N5 RESIDUE 0JO 34 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 3 C CB N CONECT CB 3 CA H2 H3 CONECT N 2 CA C4A CONECT C4A 3 N C4 H4 CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 H5 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H6 H7 H8 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H9 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 OP4 H10 H11 CONECT OP4 2 C5A P CONECT P 4 OP4 OP3 OP1 OP2 CONECT OP3 1 P CONECT OP1 2 P H12 CONECT OP2 2 P H13 CONECT H1 1 OXT CONECT H2 1 CB CONECT H3 1 CB CONECT H4 1 C4A CONECT H5 1 O3 CONECT H6 1 C2A CONECT H7 1 C2A CONECT H8 1 C2A CONECT H9 1 C6 CONECT H10 1 C5A CONECT H11 1 C5A CONECT H12 1 OP1 CONECT H13 1 OP2 END HET 0JO 34 HETNAM 0JO 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyr HETNAM 2 0JO idin-4-yl}methylidene]amino}prop-2-enoic acid FORMUL 0JO C11 H13 N2 O7 P1 RESIDUE 0JP 37 CONECT C17 3 C16 C18 H17 CONECT C2 3 C3 C1 H2 CONECT C11 3 C10 N12 H11 CONECT C7 3 N8 N6 H7 CONECT C13 3 N12 S14 H13 CONECT C16 3 C17 C3 C15 CONECT C3 3 C2 C16 C4 CONECT C18 3 C17 C1 O19 CONECT C1 3 C2 C18 O20 CONECT C9 3 C15 C10 N8 CONECT C15 3 C16 C9 N6 CONECT C10 3 C11 C9 S14 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 N6 H52 H51 CONECT C22 4 O19 H223 H221 H222 CONECT C21 4 O20 H213 H212 H211 CONECT N12 2 C11 C13 CONECT N8 2 C7 C9 CONECT N6 3 C7 C15 C5 CONECT O19 2 C18 C22 CONECT O20 2 C1 C21 CONECT S14 2 C13 C10 CONECT H17 1 C17 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H223 1 C22 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H213 1 C21 CONECT H212 1 C21 CONECT H211 1 C21 END HET 0JP 37 HETNAM 0JP 8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5 HETNAM 2 0JP ,1-a]isoquinoline FORMUL 0JP C16 H15 N3 O2 S1 RESIDUE 0JQ 61 CONECT C11 4 O2 H1 H2 H3 CONECT O2 2 C11 C9 CONECT C9 3 O2 C5 C6 CONECT C5 3 C9 C2 H4 CONECT C6 3 C9 O1 C3 CONECT O1 2 C6 C10 CONECT C10 4 O1 H5 H6 H7 CONECT C3 3 C6 C1 H8 CONECT C1 3 C3 C2 C4 CONECT C2 3 C5 C1 N1 CONECT N1 2 C2 N2 CONECT N2 2 N1 C7 CONECT C7 3 N2 C4 H9 CONECT C4 3 C1 C7 C8 CONECT C8 3 C4 C12 C15 CONECT C12 3 C8 C13 H10 CONECT C13 3 C12 C16 C14 CONECT C16 4 C13 H11 H12 H13 CONECT C15 3 C8 N3 H14 CONECT N3 2 C15 C14 CONECT C14 3 C13 N3 N4 CONECT N4 3 C14 C24 C20 CONECT C24 4 N4 C23 H15 H16 CONECT C23 4 C24 C22 H17 H18 CONECT C20 4 N4 C21 H19 H20 CONECT C21 4 C20 C22 H21 H22 CONECT C22 4 C23 C21 C18 H23 CONECT C18 4 C22 C17 C19 O3 CONECT C17 4 C18 H24 H25 H26 CONECT C19 4 C18 H27 H28 H29 CONECT O3 2 C18 H30 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C5 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C3 CONECT H9 1 C7 CONECT H10 1 C12 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C15 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H24 1 C17 CONECT H25 1 C17 CONECT H26 1 C17 CONECT H27 1 C19 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 O3 END HET 0JQ 61 HETNAM 0JQ 2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2- HETNAM 2 0JQ yl]piperidin-4-yl}propan-2-ol FORMUL 0JQ C24 H30 N4 O3 RESIDUE 0JR 45 CONECT OAE 1 CAU CONECT CAU 3 OAE CAV NAR CONECT CAV 4 CAU OAG CAW H13 CONECT OAG 2 CAV H14 CONECT CAW 4 CAV CAB CAC CAP CONECT CAB 4 CAW H15 H16 H17 CONECT CAC 4 CAW H18 H19 H20 CONECT CAP 4 CAW OAS H21 H22 CONECT OAS 2 CAP H23 CONECT NAR 3 CAU CAN H12 CONECT CAN 4 NAR CAO H11 H10 CONECT CAO 4 CAN CAT H8 H9 CONECT CAT 3 CAO OAD NAQ CONECT OAD 1 CAT CONECT NAQ 3 CAT CAM H7 CONECT CAM 4 NAQ CAL H5 H6 CONECT CAL 3 CAM C2 C4 CONECT C2 3 CAL N1 H4 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H3 CONECT C5 3 C6 C4 H2 CONECT C4 3 CAL C5 H1 CONECT H13 1 CAV CONECT H14 1 OAG CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAC CONECT H19 1 CAC CONECT H20 1 CAC CONECT H21 1 CAP CONECT H22 1 CAP CONECT H23 1 OAS CONECT H12 1 NAR CONECT H11 1 CAN CONECT H10 1 CAN CONECT H8 1 CAO CONECT H9 1 CAO CONECT H7 1 NAQ CONECT H5 1 CAM CONECT H6 1 CAM CONECT H4 1 C2 CONECT H3 1 C6 CONECT H2 1 C5 CONECT H1 1 C4 END HET 0JR 45 HETNAM 0JR (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(pyridin-3- HETNAM 2 0JR ylmethyl)amino]propyl}butanamide FORMUL 0JR C15 H23 N3 O4 RESIDUE 0JT 25 CONECT N22 3 C18 H29 H2 CONECT C18 4 N22 C19 C17 H30 CONECT C19 4 C18 C21 C20 H31 CONECT C21 4 C19 H32 H33 H34 CONECT C20 4 C19 H35 H36 H37 CONECT C17 4 C18 C16 H38 H39 CONECT C16 4 C17 C14 H40 H41 CONECT C14 3 C16 O15 OXT CONECT O15 1 C14 CONECT H29 1 N22 CONECT H30 1 C18 CONECT H31 1 C19 CONECT H32 1 C21 CONECT H33 1 C21 CONECT H34 1 C21 CONECT H35 1 C20 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C17 CONECT H39 1 C17 CONECT H40 1 C16 CONECT H41 1 C16 CONECT H2 1 N22 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 0JT 25 HETNAM 0JT (4R)-4-amino-5-methylhexanoic acid FORMUL 0JT C7 H15 N1 O2 RESIDUE 0JU 20 CONECT C 3 NF CA H1 CONECT NF 2 C H2 CONECT CA 4 C N CB H3 CONECT N 3 CA H4 H5 CONECT CB 4 CA CG H7 H8 CONECT CG 4 CB CD H9 H10 CONECT CD 3 CG OE NE CONECT OE 1 CD CONECT NE 3 CD H11 H12 CONECT H1 1 C CONECT H2 1 NF CONECT H3 1 CA CONECT H4 1 N CONECT H5 1 N CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CG CONECT H10 1 CG CONECT H11 1 NE CONECT H12 1 NE END HET 0JU 20 HETNAM 0JU (4S,5Z)-4-amino-5-iminopentanamide FORMUL 0JU C5 H11 N3 O1 RESIDUE 0JV 87 CONECT O39 2 C40 C2 CONECT C40 4 O39 H1 H2 H3 CONECT C2 3 O39 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H8 H9 CONECT C13 4 C12 C14 C15 H10 CONECT C14 4 C13 H11 H12 H13 CONECT C15 4 C13 H14 H15 H16 CONECT C16 4 N11 C17 H17 H18 CONECT C17 4 C16 O18 C19 H19 CONECT O18 2 C17 H20 CONECT C19 4 C17 N20 C32 H21 CONECT N20 3 C19 C21 H22 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H23 CONECT C25 4 C24 C26 H24 H25 CONECT C26 4 C25 O27 C30 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H27 H28 CONECT C29 4 C28 C30 N41 H29 CONECT C30 4 C26 C29 C31 H30 CONECT C31 4 C24 C30 H31 H32 CONECT N41 3 C29 C42 H33 CONECT C42 3 N41 O43 O44 CONECT O43 1 C42 CONECT O44 2 C42 C45 CONECT C45 4 O44 H34 H35 H36 CONECT C32 4 C19 C38 H37 H38 CONECT C33 3 C34 C38 H39 CONECT C34 3 C33 C35 H40 CONECT C35 3 C34 C36 H41 CONECT C36 3 C35 C37 H42 CONECT C37 3 C36 C38 H43 CONECT C38 3 C32 C33 C37 CONECT H1 1 C40 CONECT H2 1 C40 CONECT H3 1 C40 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 O18 CONECT H21 1 C19 CONECT H22 1 N20 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C28 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 N41 CONECT H34 1 C45 CONECT H35 1 C45 CONECT H36 1 C45 CONECT H37 1 C32 CONECT H38 1 C32 CONECT H39 1 C33 CONECT H40 1 C34 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C37 END HET 0JV 87 HETNAM 0JV methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-4-[(4-methoxyphen HETNAM 2 0JV yl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl- HETNAM 3 0JV butan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyc HETNAM 4 0JV lopenta[b]furan-3-yl]carbamate FORMUL 0JV C31 H43 N3 O9 S1 RESIDUE 0JW 25 CONECT N2 1 C12 CONECT C12 2 N2 C10 CONECT C10 3 C12 C11 C9 CONECT C11 4 C10 O14 N12 H1 CONECT O14 2 C11 H2 CONECT N12 3 C11 H3 H4 CONECT C9 3 C10 C5 H6 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H7 CONECT C1 3 C6 O7 C2 CONECT O7 2 C1 H8 CONECT C4 3 C5 C3 H9 CONECT C3 3 C4 C2 H10 CONECT C2 3 C1 C3 O8 CONECT O8 2 C2 H11 CONECT H1 1 C11 CONECT H2 1 O14 CONECT H3 1 N12 CONECT H4 1 N12 CONECT H6 1 C9 CONECT H7 1 C6 CONECT H8 1 O7 CONECT H9 1 C4 CONECT H10 1 C3 CONECT H11 1 O8 END HET 0JW 25 HETNAM 0JW (2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxypheny HETNAM 2 0JW l)prop-2-enenitrile FORMUL 0JW C10 H10 N2 O3 RESIDUE 0JX 24 CONECT O20 1 P17 CONECT P17 4 O20 O19 O18 O16 CONECT O19 2 P17 H1 CONECT O18 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O15 O14 O29 CONECT O15 2 P13 H3 CONECT O14 1 P13 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 4 C28 C30 H6 H7 CONECT C30 3 C27 C13 H9 CONECT C13 3 C30 O33 H11 CONECT O33 2 C13 H12 CONECT H1 1 O19 CONECT H2 1 O18 CONECT H3 1 O15 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H9 1 C30 CONECT H11 1 C13 CONECT H12 1 O33 END HET 0JX 24 HETNAM 0JX (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate FORMUL 0JX C4 H10 O8 P2 RESIDUE 0JY 25 CONECT O 1 C CONECT C 3 O CA O1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CAI H6 H7 CONECT CAI 4 CB CAB CAC CAA CONECT CAB 4 CAI H8 H9 H10 CONECT CAC 4 CAI H11 H12 H13 CONECT CAA 4 CAI H14 H15 H16 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA CONECT O1 2 C H1 CONECT H1 1 O1 END HET 0JY 25 HETNAM 0JY 4-methyl-L-leucine FORMUL 0JY C7 H15 N1 O2 RESIDUE 0JZ 66 CONECT SE1 2 C05 C07 CONECT SE2 2 C12 C14 CONECT SE3 2 C19 C21 CONECT C01 3 C02 C21 N22 CONECT C02 3 C01 N03 O25 CONECT N03 3 C02 C04 HN03 CONECT C04 4 N03 C05 C28 H04 CONECT C05 3 SE1 C04 N24 CONECT C07 3 SE1 C08 H07 CONECT C08 3 C07 C09 N24 CONECT C09 3 C08 N10 O26 CONECT N10 3 C09 C11 HN10 CONECT C11 4 N10 C12 C31 H11 CONECT C12 3 SE2 C11 N23 CONECT C14 3 SE2 C15 H14 CONECT C15 3 C14 C16 N23 CONECT C16 3 C15 N17 O27 CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 C34 H18 CONECT C19 3 SE3 C18 N22 CONECT C21 3 SE3 C01 H21 CONECT N22 2 C01 C19 CONECT N23 2 C12 C15 CONECT N24 2 C05 C08 CONECT O25 1 C02 CONECT O26 1 C09 CONECT O27 1 C16 CONECT C28 4 C04 C29 C30 H28 CONECT C29 4 C28 H29 H29A H29B CONECT C30 4 C28 H30 H30A H30B CONECT C31 4 C11 C32 C33 H31 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT C34 4 C18 C35 C36 H34 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 H36 H36A H36B CONECT HN03 1 N03 CONECT H04 1 C04 CONECT H07 1 C07 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 0JZ 66 HETSYN 0JZ cyclic-tris-(R)-valineselenazole, QZ59-RRR HETNAM 0JZ (4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena HETNAM 2 0JZ -3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12, HETNAM 3 0JZ 15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2, HETNAM 4 0JZ 9,16-trione FORMUL 0JZ C24 H30 N6 O3 Se3 RESIDUE 0K0 52 CONECT C1 3 C2 C3 C7 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 N24 CONECT C5 3 C3 C6 H3 CONECT C6 3 C4 C5 H4 CONECT C7 3 C1 C8 N9 CONECT C8 3 C7 N10 H5 CONECT N10 2 C8 C12 CONECT C11 3 C12 N9 C13 CONECT C12 3 N10 C11 N23 CONECT O14 1 C13 CONECT C16 4 C17 N15 H6 H7 CONECT C17 4 C16 C18 C19 H8 CONECT C18 4 C17 C20 H9 H10 CONECT C19 4 C17 C21 H11 H12 CONECT C21 4 C19 N22 H13 H14 CONECT N22 3 C21 C20 H15 CONECT O26 1 S25 CONECT C27 4 S25 H17 H18 H19 CONECT O28 1 S25 CONECT S25 4 O26 C27 O28 N24 CONECT N24 3 C4 S25 H20 CONECT N9 2 C7 C11 CONECT N23 3 C12 H21 H22 CONECT C13 3 C11 O14 N15 CONECT N15 3 C16 C13 H23 CONECT C20 4 C18 N22 H24 H25 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 N22 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 N24 CONECT H21 1 N23 CONECT H22 1 N23 CONECT H23 1 N15 CONECT H24 1 C20 CONECT H25 1 C20 END HET 0K0 52 HETNAM 0K0 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidi HETNAM 2 0K0 n-4-ylmethyl)pyrazine-2-carboxamide FORMUL 0K0 C18 H24 N6 O3 S1 RESIDUE 0K1 61 CONECT C1 3 C2 C3 C12 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 C17 CONECT C5 3 C3 C6 H3 CONECT C6 3 C4 C5 H4 CONECT C7 3 C8 N13 N9 CONECT C8 3 C7 N10 C14 CONECT N10 2 C8 C12 CONECT C11 3 C12 N9 H5 CONECT C12 3 C1 N10 C11 CONECT N13 3 C7 H6 H7 CONECT C17 3 C4 C18 C19 CONECT C18 3 C17 N20 H8 CONECT C19 3 C17 N21 H9 CONECT C23 4 C24 C27 N16 H10 CONECT C24 4 C23 C25 C26 H11 CONECT C27 4 C23 C29 C28 H12 CONECT C30 4 C32 O33 C28 C25 CONECT C31 4 C32 C29 C26 H13 CONECT C32 4 C30 C31 H14 H15 CONECT O15 1 C14 CONECT C14 3 C8 O15 N16 CONECT N16 3 C23 C14 H16 CONECT C29 4 C27 C31 H17 H18 CONECT O33 2 C30 H19 CONECT C28 4 C27 C30 H20 H21 CONECT C25 4 C24 C30 H22 H23 CONECT C26 4 C24 C31 H24 H25 CONECT N9 2 C7 C11 CONECT N21 2 C19 N20 CONECT N20 3 C18 N21 C22 CONECT C22 4 N20 H26 H27 H28 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 N13 CONECT H7 1 N13 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C27 CONECT H13 1 C31 CONECT H14 1 C32 CONECT H15 1 C32 CONECT H16 1 N16 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H19 1 O33 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C22 END HET 0K1 61 HETNAM 0K1 3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2 HETNAM 2 0K1 r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxam HETNAM 3 0K1 ide FORMUL 0K1 C25 H28 N6 O2 RESIDUE 0K2 24 CONECT O20 1 P17 CONECT P17 4 O20 O18 O19 O16 CONECT O18 2 P17 H1 CONECT O19 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O15 O14 O29 CONECT O15 1 P13 CONECT O14 2 P13 H3 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 4 C28 C30 H6 H7 CONECT C30 4 C27 C13 H8 H9 CONECT C13 3 C30 O33 H10 CONECT O33 1 C13 CONECT H1 1 O18 CONECT H2 1 O19 CONECT H3 1 O14 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C30 CONECT H9 1 C30 CONECT H10 1 C13 END HET 0K2 24 HETNAM 0K2 4-oxobutyl trihydrogen diphosphate FORMUL 0K2 C4 H10 O8 P2 RESIDUE 0K3 112 CONECT O2 1 P CONECT P 4 O2 O O1 O3 CONECT O 2 P H1 CONECT O1 2 P H2 CONECT O3 2 P C CONECT C 4 O3 C1 H3 H4 CONECT C1 3 C C2 H5 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H6 H7 H8 CONECT C4 4 C2 C5 H9 H10 CONECT C5 4 C4 C6 H11 H12 CONECT C6 3 C5 C7 H13 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H14 H15 H16 CONECT C9 4 C7 C10 H17 H18 CONECT C10 4 C9 C11 H19 H20 CONECT C11 3 C10 C12 H21 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H22 H23 H24 CONECT C14 4 C12 C15 H25 H26 CONECT C15 4 C14 C16 H27 H28 CONECT C16 3 C15 C17 H29 CONECT C17 3 C16 C39 C18 CONECT C39 4 C17 H30 H31 H32 CONECT C18 4 C17 C19 H33 H34 CONECT C19 4 C18 C20 H35 H36 CONECT C20 3 C19 C21 H37 CONECT C21 3 C20 C22 C23 CONECT C22 4 C21 H38 H39 H40 CONECT C23 4 C21 C24 H41 H42 CONECT C24 4 C23 C25 H43 H44 CONECT C25 3 C24 C26 H45 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H46 H47 H48 CONECT C28 4 C26 C29 H49 H50 CONECT C29 4 C28 C30 H51 H52 CONECT C30 3 C29 C31 H53 CONECT C31 3 C30 C32 C33 CONECT C32 4 C31 H54 H55 H56 CONECT C33 4 C31 C34 H57 H58 CONECT C34 4 C33 C35 H59 H60 CONECT C35 3 C34 C36 H61 CONECT C36 3 C35 C38 C37 CONECT C38 4 C36 H62 H63 H64 CONECT C37 4 C36 H65 H66 H67 CONECT H1 1 O CONECT H2 1 O1 CONECT H3 1 C CONECT H4 1 C CONECT H5 1 C1 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C39 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C19 CONECT H36 1 C19 CONECT H37 1 C20 CONECT H38 1 C22 CONECT H39 1 C22 CONECT H40 1 C22 CONECT H41 1 C23 CONECT H42 1 C23 CONECT H43 1 C24 CONECT H44 1 C24 CONECT H45 1 C25 CONECT H46 1 C27 CONECT H47 1 C27 CONECT H48 1 C27 CONECT H49 1 C28 CONECT H50 1 C28 CONECT H51 1 C29 CONECT H52 1 C29 CONECT H53 1 C30 CONECT H54 1 C32 CONECT H55 1 C32 CONECT H56 1 C32 CONECT H57 1 C33 CONECT H58 1 C33 CONECT H59 1 C34 CONECT H60 1 C34 CONECT H61 1 C35 CONECT H62 1 C38 CONECT H63 1 C38 CONECT H64 1 C38 CONECT H65 1 C37 CONECT H66 1 C37 CONECT H67 1 C37 END HET 0K3 112 HETNAM 0K3 (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octam HETNAM 2 0K3 ethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl dihy HETNAM 3 0K3 drogen phosphate FORMUL 0K3 C40 H67 O4 P1 RESIDUE 0K5 57 CONECT C35 3 C34 C30 H1 CONECT C33 3 C34 C32 H2 CONECT C34 3 C35 C33 H3 CONECT C32 3 C33 C31 H4 CONECT C4 3 C7 N18 H5 CONECT C7 3 C4 C5 C17 CONECT C6 3 C8 C1 C14 CONECT C9 3 C3 C2 H6 CONECT C13 4 C5 N19 H7 H8 CONECT C8 3 C6 C3 N20 CONECT C16 4 C11 H9 H10 H11 CONECT C3 3 C9 C8 H12 CONECT C31 3 C32 C30 H13 CONECT C1 3 C6 C2 H14 CONECT C5 3 C7 C13 C10 CONECT C30 3 C35 C31 O29 CONECT C2 3 C9 C1 O29 CONECT C10 3 C5 C11 O25 CONECT C11 3 C16 C10 N18 CONECT C14 3 C6 C15 H15 CONECT C15 3 C14 C12 N19 CONECT C12 3 C15 N20 O23 CONECT C17 4 C7 O27 H16 H17 CONECT N18 2 C4 C11 CONECT N20 3 C8 C12 O26 CONECT N19 3 C13 C15 H18 CONECT O22 2 P28 H19 CONECT O24 1 P28 CONECT O23 1 C12 CONECT O21 2 P28 H20 CONECT O25 2 C10 H21 CONECT O26 2 N20 H22 CONECT O29 2 C30 C2 CONECT O27 2 C17 P28 CONECT P28 4 O22 O24 O21 O27 CONECT H1 1 C35 CONECT H2 1 C33 CONECT H3 1 C34 CONECT H4 1 C32 CONECT H5 1 C4 CONECT H6 1 C9 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C3 CONECT H13 1 C31 CONECT H14 1 C1 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 N19 CONECT H19 1 O22 CONECT H20 1 O21 CONECT H21 1 O25 CONECT H22 1 O26 END HET 0K5 57 HETNAM 0K5 (5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroqu HETNAM 2 0K5 inolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl d HETNAM 3 0K5 ihydrogen phosphate FORMUL 0K5 C23 H22 N3 O8 P1 RESIDUE 0K6 63 CONECT O2 1 C19 CONECT C19 3 O2 N7 C18 CONECT N7 3 C19 H1 H2 CONECT C18 3 C19 N6 C20 CONECT N6 3 C18 C13 C12 CONECT C13 4 N6 C17 C14 H3 CONECT C17 4 C13 C16 H4 H5 CONECT C16 4 C17 C15 H6 H7 CONECT C15 4 C16 C14 H8 H9 CONECT C14 4 C13 C15 H10 H11 CONECT C20 3 C18 C21 H12 CONECT C21 3 C20 C12 C22 CONECT C12 3 N6 C21 N5 CONECT N5 2 C12 C11 CONECT C22 3 C21 N8 H13 CONECT N8 2 C22 C11 CONECT C11 3 N5 N8 N4 CONECT N4 3 C11 C10 H14 CONECT C10 3 N4 C9 C23 CONECT C9 3 C10 N3 H15 CONECT N3 3 C9 C8 C7 CONECT C8 4 N3 H16 H17 H18 CONECT C23 3 C10 C7 H19 CONECT C7 3 N3 C23 C1 CONECT C1 3 C7 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C6 C2 CONECT C6 4 N1 C5 H20 H21 CONECT C5 4 C6 N2 H22 H23 CONECT N2 3 C5 C4 C3 CONECT C4 4 N2 H25 H26 H27 CONECT C3 4 N2 C2 H28 H29 CONECT C2 4 N1 C3 H30 H31 CONECT H1 1 N7 CONECT H2 1 N7 CONECT H3 1 C13 CONECT H4 1 C17 CONECT H5 1 C17 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 N4 CONECT H15 1 C9 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C23 CONECT H20 1 C6 CONECT H21 1 C6 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H25 1 C4 CONECT H26 1 C4 CONECT H27 1 C4 CONECT H28 1 C3 CONECT H29 1 C3 CONECT H30 1 C2 CONECT H31 1 C2 END HET 0K6 63 HETNAM 0K6 7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)c HETNAM 2 0K6 arbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimid HETNAM 3 0K6 ine-6-carboxamide FORMUL 0K6 C23 H30 N8 O2 RESIDUE 0K7 24 CONECT CAF 3 CAD CAM H1 CONECT CAD 3 CAF CAL H2 CONECT CAL 3 CAD CAA CAE CONECT CAA 4 CAL H3 H4 H5 CONECT CAE 3 CAL CAG H6 CONECT CAG 3 CAE CAM H7 CONECT CAM 3 CAF CAG CAO CONECT CAO 3 CAM NAI SAJ CONECT NAI 2 CAO CAN CONECT SAJ 2 CAO CAH CONECT CAH 3 SAJ CAN H8 CONECT CAN 3 NAI CAH CAK CONECT CAK 3 CAN OAC OAB CONECT OAC 2 CAK H9 CONECT OAB 1 CAK CONECT H1 1 CAF CONECT H2 1 CAD CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAE CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 OAC END HET 0K7 24 HETSYN 0K7 MO07123 HETNAM 0K7 2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid FORMUL 0K7 C11 H9 N1 O2 S1 RESIDUE 0K9 86 CONECT C24 4 C25 C18 H1 H2 CONECT C25 4 C24 C26 H3 H4 CONECT C26 4 C25 C18 H5 H6 CONECT C18 4 C24 C26 C19 O17 CONECT C19 4 C18 C14 H7 H8 CONECT O17 2 C18 C16 CONECT C16 3 O17 N23 C15 CONECT N23 2 C16 C22 CONECT C22 3 N23 C21 H9 CONECT C21 3 C22 C27 C20 CONECT C27 4 C21 C28 H10 H11 CONECT C28 4 C27 C30 C31 C29 CONECT C30 4 C28 H12 H13 H14 CONECT C31 4 C28 H15 H16 H17 CONECT C29 4 C28 H18 H19 H20 CONECT C20 3 C21 C15 H21 CONECT C15 3 C16 C20 C14 CONECT C14 4 C19 C15 N4 H22 CONECT N4 3 C14 C3 H23 CONECT C3 4 N4 C2 H25 H26 CONECT C2 4 C3 O5 C1 H27 CONECT O5 2 C2 H28 CONECT C1 4 C2 N6 C7 H29 CONECT N6 3 C1 C33 H30 CONECT C33 3 N6 O34 C35 CONECT O34 1 C33 CONECT C35 4 C33 C42 O36 H31 CONECT C42 4 C35 H32 H33 H34 CONECT O36 2 C35 C37 CONECT C37 4 O36 H35 H36 H37 CONECT C7 4 C1 C8 H38 H39 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H40 CONECT C13 3 C8 C12 H41 CONECT C12 3 C13 C11 H42 CONECT C11 3 C12 C10 H43 CONECT C10 3 C9 C11 C32 CONECT C32 3 C10 N38 S41 CONECT N38 2 C32 C39 CONECT C39 3 N38 C40 H44 CONECT C40 3 C39 S41 H45 CONECT S41 2 C32 C40 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C25 CONECT H4 1 C25 CONECT H5 1 C26 CONECT H6 1 C26 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C22 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C30 CONECT H13 1 C30 CONECT H14 1 C30 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C20 CONECT H22 1 C14 CONECT H23 1 N4 CONECT H25 1 C3 CONECT H26 1 C3 CONECT H27 1 C2 CONECT H28 1 O5 CONECT H29 1 C1 CONECT H30 1 N6 CONECT H31 1 C35 CONECT H32 1 C42 CONECT H33 1 C42 CONECT H34 1 C42 CONECT H35 1 C37 CONECT H36 1 C37 CONECT H37 1 C37 CONECT H38 1 C7 CONECT H39 1 C7 CONECT H40 1 C9 CONECT H41 1 C13 CONECT H42 1 C12 CONECT H43 1 C11 CONECT H44 1 C39 CONECT H45 1 C40 END HET 0K9 86 HETNAM 0K9 (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4' HETNAM 2 0K9 -dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4' HETNAM 3 0K9 -yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]buta HETNAM 4 0K9 n-2-yl}-2-methoxypropanamide FORMUL 0K9 C33 H44 N4 O4 S1 RESIDUE 0KA 8 CONECT AG1 3 S1 S3 S4 CONECT FE1 3 S1 S2 S4 CONECT FE2 3 S2 S3 S4 CONECT FE3 3 S1 S2 S3 CONECT S1 3 AG1 FE1 FE3 CONECT S2 3 FE1 FE2 FE3 CONECT S3 3 AG1 FE2 FE3 CONECT S4 3 AG1 FE1 FE2 END HET 0KA 8 HETNAM 0KA SILVER/IRON/SULFUR CLUSTER FORMUL 0KA Ag1 Fe3 S4 RESIDUE 0KB 38 CONECT OAW 2 PAV H1 CONECT PAV 4 OAW OAY OAX CAQ CONECT OAY 1 PAV CONECT OAX 2 PAV H2 CONECT CAQ 3 PAV CAR CAP CONECT CAR 3 CAQ CAS H3 CONECT CAS 3 CAR CAT H4 CONECT CAT 3 CAS CAU H5 CONECT CAU 3 CAT CAP H6 CONECT CAP 3 CAQ CAU OAO CONECT OAO 2 CAP CAA CONECT CAA 4 OAO CAB H7 H8 CONECT CAB 3 CAA OAD NAC CONECT OAD 1 CAB CONECT NAC 3 CAB CAE H9 CONECT CAE 3 NAC CAF CAJ CONECT CAF 3 CAE CAG H10 CONECT CAG 3 CAF CAK CAH CONECT CAK 4 CAG FAM FAN FAL CONECT FAM 1 CAK CONECT FAN 1 CAK CONECT FAL 1 CAK CONECT CAH 3 CAG CAI H11 CONECT CAI 3 CAH CAJ H12 CONECT CAJ 3 CAE CAI H13 CONECT H1 1 OAW CONECT H2 1 OAX CONECT H3 1 CAR CONECT H4 1 CAS CONECT H5 1 CAT CONECT H6 1 CAU CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 NAC CONECT H10 1 CAF CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 CAJ END HET 0KB 38 HETNAM 0KB [2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)ph HETNAM 2 0KB enyl]phosphonic acid FORMUL 0KB C15 H13 F3 N1 O5 P1 RESIDUE 0KC 38 CONECT CAS 4 CAR CAP H1 H2 CONECT CAR 4 CAS CAQ H3 H4 CONECT CAQ 4 CAR CAT H5 H6 CONECT CAT 4 CAQ CAP H7 H8 CONECT CAP 4 CAS CAT NAN H9 CONECT NAN 3 CAP CAM H10 CONECT CAM 3 NAN OAO CAL CONECT OAO 1 CAM CONECT CAL 4 CAM OAK H11 H12 CONECT OAK 2 CAL CAB CONECT CAB 3 OAK CAA CAC CONECT CAA 3 CAB CAF H13 CONECT CAF 3 CAA CAE H14 CONECT CAE 3 CAF CAD H15 CONECT CAD 3 CAE CAC H16 CONECT CAC 3 CAB CAD PAG CONECT PAG 4 CAC OAI OAJ OAH CONECT OAI 2 PAG H17 CONECT OAJ 1 PAG CONECT OAH 2 PAG H18 CONECT H1 1 CAS CONECT H2 1 CAS CONECT H3 1 CAR CONECT H4 1 CAR CONECT H5 1 CAQ CONECT H6 1 CAQ CONECT H7 1 CAT CONECT H8 1 CAT CONECT H9 1 CAP CONECT H10 1 NAN CONECT H11 1 CAL CONECT H12 1 CAL CONECT H13 1 CAA CONECT H14 1 CAF CONECT H15 1 CAE CONECT H16 1 CAD CONECT H17 1 OAI CONECT H18 1 OAH END HET 0KC 38 HETNAM 0KC {2-[2-(cyclopentylamino)-2-oxoethoxy]phenyl}phosphonic HETNAM 2 0KC acid FORMUL 0KC C13 H18 N1 O5 P1 RESIDUE 0KD 34 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 S3 H2 CONECT S3 2 C2 C4 CONECT C4 3 S3 C5 H3 CONECT C5 3 C1 C4 C6 CONECT C6 3 C5 N7 N10 CONECT N7 3 C6 C8 H4 CONECT C8 3 N7 C9 N11 CONECT C9 3 C8 N10 C14 CONECT N10 2 C6 C9 CONECT N11 2 C8 C12 CONECT C12 3 N11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C9 C13 C15 CONECT C15 3 C14 N16 O23 CONECT N16 3 C15 C17 H8 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H9 CONECT C19 3 C18 C20 H10 CONECT C20 3 C19 N21 H11 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H12 CONECT O23 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 N7 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 N16 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C22 END HET 0KD 34 HETNAM 0KD N-(pyridin-3-yl)-2-(thiophen-3-yl)-3H-imidazo[4,5-b]pyr HETNAM 2 0KD idine-7-carboxamide FORMUL 0KD C16 H11 N5 O1 S1 RESIDUE 0KE 50 CONECT C14 3 C13 C1 H1 CONECT C13 3 C14 C12 H2 CONECT C15 3 C16 C12 H3 CONECT C21 3 C22 N20 H4 CONECT C1 3 C14 C16 C2 CONECT C22 3 C21 C17 C25 CONECT C17 3 C22 C18 C11 CONECT C16 3 C15 C1 N5 CONECT C12 3 C13 C15 O9 CONECT C18 3 C17 C19 O23 CONECT C19 3 C18 C24 N20 CONECT C2 3 C1 C3 H5 CONECT C3 3 C2 C4 N8 CONECT C4 3 C3 N5 O7 CONECT C24 4 C19 H6 H7 H8 CONECT C10 4 O9 H9 H10 H11 CONECT C11 4 C17 N8 H12 H13 CONECT C25 4 C22 O26 H14 H15 CONECT N20 2 C21 C19 CONECT N5 3 C16 C4 O6 CONECT N8 3 C3 C11 H16 CONECT O29 2 P27 H17 CONECT O30 2 P27 H18 CONECT O7 1 C4 CONECT O28 1 P27 CONECT O23 2 C18 H19 CONECT O6 2 N5 H20 CONECT O9 2 C12 C10 CONECT O26 2 C25 P27 CONECT P27 4 O29 O30 O28 O26 CONECT H1 1 C14 CONECT H2 1 C13 CONECT H3 1 C15 CONECT H4 1 C21 CONECT H5 1 C2 CONECT H6 1 C24 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 N8 CONECT H17 1 O29 CONECT H18 1 O30 CONECT H19 1 O23 CONECT H20 1 O6 END HET 0KE 50 HETNAM 0KE (5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroqu HETNAM 2 0KE inolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl d HETNAM 3 0KE ihydrogen phosphate FORMUL 0KE C18 H20 N3 O8 P1 RESIDUE 0KF 53 CONECT C3 3 C4 C2 H1 CONECT C4 3 C3 C5 H2 CONECT C2 3 C3 C1 H3 CONECT C6 3 C5 C1 H4 CONECT C11 3 C10 C12 H5 CONECT C23 3 C24 N22 H6 CONECT C5 3 C4 C6 N7 CONECT C1 3 C2 C6 O17 CONECT C10 3 C11 C8 N14 CONECT C12 3 C11 C16 N13 CONECT C24 3 C23 N25 N26 CONECT C21 3 C20 N25 N22 CONECT C20 3 C21 C19 H7 CONECT C19 3 C20 C18 H8 CONECT C18 3 C19 N32 O17 CONECT C8 3 C10 N7 O9 CONECT C27 3 C29 N26 O28 CONECT C30 4 C31 C29 H9 H10 CONECT C31 4 C30 C29 H11 H12 CONECT C29 4 C27 C30 C31 H13 CONECT C16 4 C12 H14 H15 H16 CONECT C15 4 N14 H17 H18 H19 CONECT N13 2 C12 N14 CONECT N25 2 C24 C21 CONECT N32 2 C18 N22 CONECT N22 3 C23 C21 N32 CONECT N14 3 C10 C15 N13 CONECT N7 3 C5 C8 H20 CONECT N26 3 C24 C27 H21 CONECT O9 1 C8 CONECT O28 1 C27 CONECT O17 2 C1 C18 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C2 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C23 CONECT H7 1 C20 CONECT H8 1 C19 CONECT H9 1 C30 CONECT H10 1 C30 CONECT H11 1 C31 CONECT H12 1 C31 CONECT H13 1 C29 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 N7 CONECT H21 1 N26 END HET 0KF 53 HETNAM 0KF N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyri HETNAM 2 0KF dazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carbo HETNAM 3 0KF xamide FORMUL 0KF C22 H21 N7 O3 RESIDUE 0KG 41 CONECT CAT 4 CAS CAP H1 H2 CONECT CAS 4 CAT CAR H3 H4 CONECT CAR 4 CAS CAQ H5 H6 CONECT CAQ 4 CAR CAU H7 H8 CONECT CAU 4 CAQ CAP H9 H10 CONECT CAP 4 CAT CAU NAN H11 CONECT NAN 3 CAP CAM H12 CONECT CAM 3 NAN OAO CAL CONECT OAO 1 CAM CONECT CAL 4 CAM OAK H13 H14 CONECT OAK 2 CAL CAB CONECT CAB 3 OAK CAA CAC CONECT CAA 3 CAB CAF H15 CONECT CAF 3 CAA CAE H16 CONECT CAE 3 CAF CAD H17 CONECT CAD 3 CAE CAC H18 CONECT CAC 3 CAB CAD PAG CONECT PAG 4 CAC OAI OAJ OAH CONECT OAI 2 PAG H19 CONECT OAJ 2 PAG H20 CONECT OAH 1 PAG CONECT H1 1 CAT CONECT H2 1 CAT CONECT H3 1 CAS CONECT H4 1 CAS CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 CAQ CONECT H8 1 CAQ CONECT H9 1 CAU CONECT H10 1 CAU CONECT H11 1 CAP CONECT H12 1 NAN CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAA CONECT H16 1 CAF CONECT H17 1 CAE CONECT H18 1 CAD CONECT H19 1 OAI CONECT H20 1 OAJ END HET 0KG 41 HETNAM 0KG {2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic a HETNAM 2 0KG cid FORMUL 0KG C14 H20 N1 O5 P1 RESIDUE 0KH 35 CONECT OAC 2 PAW H1 CONECT PAW 4 OAC OAD OAB CAV CONECT OAD 2 PAW H2 CONECT OAB 1 PAW CONECT CAV 3 PAW CAM CAU CONECT CAM 3 CAV CAH H3 CONECT CAH 3 CAM CAG H4 CONECT CAG 3 CAH CAL H5 CONECT CAL 3 CAG CAU H6 CONECT CAU 3 CAV CAL OAP CONECT OAP 2 CAU CAN CONECT CAN 4 OAP CAQ H7 H8 CONECT CAQ 3 CAN OAA NAO CONECT OAA 1 CAQ CONECT NAO 3 CAQ CAS H9 CONECT CAS 3 NAO CAT CAK CONECT CAT 3 CAS CL1 CAR CONECT CL1 1 CAT CONECT CAR 3 CAT CL2 CAJ CONECT CL2 1 CAR CONECT CAJ 3 CAR CAI H10 CONECT CAI 3 CAJ CAK H11 CONECT CAK 3 CAS CAI H12 CONECT H1 1 OAC CONECT H2 1 OAD CONECT H3 1 CAM CONECT H4 1 CAH CONECT H5 1 CAG CONECT H6 1 CAL CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 NAO CONECT H10 1 CAJ CONECT H11 1 CAI CONECT H12 1 CAK END HET 0KH 35 HETNAM 0KH (2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)ph HETNAM 2 0KH osphonic acid FORMUL 0KH C14 H12 Cl2 N1 O5 P1 RESIDUE 0KJ 76 CONECT O28 1 C27 CONECT C27 3 O28 N29 C26 CONECT N29 3 C27 C24 H1 CONECT C24 4 N29 C25 C22 H2 CONECT C25 4 C24 C26 H3 H4 CONECT C26 4 C27 C25 H5 H6 CONECT C22 4 C24 O23 H7 H8 CONECT O23 2 C22 C21 CONECT C21 3 O23 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 H9 CONECT C19 4 N20 C32 C17 H10 CONECT C32 4 C19 C38 H11 H12 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H13 CONECT C36 3 C37 C35 H14 CONECT C35 3 C36 C34 H15 CONECT C34 3 C35 C33 H16 CONECT C33 3 C38 C34 H17 CONECT C17 4 C19 O18 C16 H18 CONECT O18 2 C17 H19 CONECT C16 4 C17 N11 H20 H21 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H22 H23 CONECT C13 4 C12 C14 C15 H24 CONECT C14 4 C13 H25 H26 H27 CONECT C15 4 C13 C18 H28 H29 CONECT C18 4 C15 H30 H31 H32 CONECT S8 4 N11 O10 O9 C5 CONECT O10 1 S8 CONECT O9 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H33 CONECT C7 3 C6 C2 H34 CONECT C4 3 C5 C3 H35 CONECT C3 3 C4 S1 C2 CONECT S1 2 C3 C1 CONECT C1 3 S1 N1 H36 CONECT N1 2 C1 C2 CONECT C2 3 C7 C3 N1 CONECT H1 1 N29 CONECT H2 1 C24 CONECT H3 1 C25 CONECT H4 1 C25 CONECT H5 1 C26 CONECT H6 1 C26 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 N20 CONECT H10 1 C19 CONECT H11 1 C32 CONECT H12 1 C32 CONECT H13 1 C37 CONECT H14 1 C36 CONECT H15 1 C35 CONECT H16 1 C34 CONECT H17 1 C33 CONECT H18 1 C17 CONECT H19 1 O18 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C15 CONECT H29 1 C15 CONECT H30 1 C18 CONECT H31 1 C18 CONECT H32 1 C18 CONECT H33 1 C6 CONECT H34 1 C7 CONECT H35 1 C4 CONECT H36 1 C1 END HET 0KJ 76 HETNAM 0KJ [(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benz HETNAM 2 0KJ othiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydr HETNAM 3 0KJ oxy-1-phenylbutan-2-yl]carbamate FORMUL 0KJ C28 H36 N4 O6 S2 RESIDUE 0KK 35 CONECT O1 1 C1 CONECT C1 3 O1 C2 N2 CONECT C2 4 C1 N1 C5 C11 CONECT N1 3 C2 C3 H16 CONECT C3 3 N1 N2 N3 CONECT N2 3 C1 C3 C4 CONECT N3 2 C3 H1 CONECT C4 4 N2 H3 H4 H5 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C11 C15 H15 CONECT H1 1 N3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 N1 END HET 0KK 35 HETNAM 0KK (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one FORMUL 0KK C16 H15 N3 O1 RESIDUE 0KL 56 CONECT O3G 2 PG H1 CONECT PG 4 O3G O2G O1G O3B CONECT O2G 2 PG H2 CONECT O1G 1 PG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 2 PB H3 CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H4 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' C3' O4' H7 CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' C1' H10 H11 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H12 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H13 CONECT C6 3 N1 C5 H14 CONECT C5 3 C6 C4 C29 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C29 2 C5 C30 CONECT C30 2 C29 C31 CONECT C31 4 C30 C32 H15 H16 CONECT C32 4 C31 C33 H17 H18 CONECT C33 4 C32 N34 H19 H20 CONECT N34 3 C33 H21 H22 CONECT H1 1 O3G CONECT H2 1 O2G CONECT H3 1 O1B CONECT H4 1 O2A CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C1' CONECT H13 1 N3 CONECT H14 1 C6 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 N34 CONECT H22 1 N34 END HET 0KL 56 HETNAM 0KL 5-(5-aminopent-1-yn-1-yl)-2'-deoxyuridine 5'-(tetrahydr HETNAM 2 0KL ogen triphosphate) FORMUL 0KL C14 H22 N3 O14 P3 RESIDUE 0KM 49 CONECT O1 1 C1 CONECT C1 3 O1 C2 N2 CONECT C2 4 C1 N1 C5 C11 CONECT N1 3 C2 C3 H22 CONECT C3 3 N1 N2 N3 CONECT N2 3 C1 C3 C4 CONECT N3 2 C3 H1 CONECT C4 4 N2 H3 H4 H5 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 C19 CONECT C16 3 C11 C15 H14 CONECT C17 3 C21 C22 H15 CONECT C18 3 C19 C22 H16 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 H17 CONECT C21 3 C17 C20 H18 CONECT C22 3 C17 C18 O2 CONECT O2 2 C22 C23 CONECT C23 4 O2 H19 H20 H21 CONECT H1 1 N3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 N1 END HET 0KM 49 HETNAM 0KM (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5- HETNAM 2 0KM phenylimidazolidin-4-one FORMUL 0KM C23 H21 N3 O2 RESIDUE 0KN 83 CONECT C29 4 C30 C18 H1 H2 CONECT C30 4 C29 C31 H3 H4 CONECT C31 4 C30 C18 H5 H6 CONECT C18 4 C29 C31 C19 O17 CONECT C19 4 C18 C6 H7 H8 CONECT O17 2 C18 C16 CONECT C16 3 O17 N23 C15 CONECT N23 2 C16 C22 CONECT C22 3 N23 C21 H9 CONECT C21 3 C22 C24 C20 CONECT C24 4 C21 C25 H10 H11 CONECT C25 4 C24 C27 C28 C26 CONECT C27 4 C25 H12 H13 H14 CONECT C28 4 C25 H15 H16 H17 CONECT C26 4 C25 H18 H19 H20 CONECT C20 3 C21 C15 H21 CONECT C15 3 C16 C20 C6 CONECT C6 4 C19 C15 N5 H22 CONECT N5 3 C6 C4 H23 CONECT C4 4 N5 C3 H25 H26 CONECT C3 4 C4 O14 C2 H27 CONECT O14 2 C3 H28 CONECT C2 4 C3 N1 C7 H29 CONECT N1 3 C2 C35 H30 CONECT C35 3 N1 O36 C37 CONECT O36 1 C35 CONECT C37 4 C35 C38 O39 H31 CONECT C38 4 C37 H32 H33 H34 CONECT O39 2 C37 C40 CONECT C40 4 O39 H35 H36 H37 CONECT C7 4 C2 C8 H38 H39 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H40 CONECT C10 3 C9 O32 C11 CONECT O32 2 C10 C33 CONECT C33 4 O32 O34 H41 H42 CONECT O34 2 C33 C11 CONECT C11 3 C10 O34 C12 CONECT C12 3 C11 C13 H43 CONECT C13 3 C8 C12 H44 CONECT H1 1 C29 CONECT H2 1 C29 CONECT H3 1 C30 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C31 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C22 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C27 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C20 CONECT H22 1 C6 CONECT H23 1 N5 CONECT H25 1 C4 CONECT H26 1 C4 CONECT H27 1 C3 CONECT H28 1 O14 CONECT H29 1 C2 CONECT H30 1 N1 CONECT H31 1 C37 CONECT H32 1 C38 CONECT H33 1 C38 CONECT H34 1 C38 CONECT H35 1 C40 CONECT H36 1 C40 CONECT H37 1 C40 CONECT H38 1 C7 CONECT H39 1 C7 CONECT H40 1 C9 CONECT H41 1 C33 CONECT H42 1 C33 CONECT H43 1 C12 CONECT H44 1 C13 END HET 0KN 83 HETSYN 0KN (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy- HETSYN 2 0KN 4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2' HETSYN 3 0KN -pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methox HETSYN 4 0KN ypropanamide HETNAM 0KN (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-( HETNAM 2 0KN 2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2' HETNAM 3 0KN -pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl HETNAM 4 0KN ]-2-methoxypropanamide FORMUL 0KN C31 H43 N3 O6 RESIDUE 0KO 61 CONECT C31 4 O30 H1 H2 H3 CONECT O30 2 C31 C27 CONECT C27 3 O30 C28 N26 CONECT C28 3 C27 C29 H4 CONECT C29 3 C28 C24 H5 CONECT N26 2 C27 C25 CONECT C25 3 N26 C24 H6 CONECT C24 3 C29 C25 N7 CONECT N7 3 C24 C2 H7 CONECT C2 3 N7 N1 C3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H8 CONECT C5 3 C6 C9 C4 CONECT C9 4 C5 N10 H9 H10 CONECT N10 3 C9 C15 C11 CONECT C15 4 N10 C14 H12 H13 CONECT C14 4 C15 N13 H14 H15 CONECT C11 4 N10 C12 H16 H17 CONECT C12 4 C11 N13 H18 H19 CONECT N13 3 C14 C12 S16 CONECT S16 4 N13 C32 O34 O33 CONECT C32 4 S16 H20 H21 H22 CONECT O34 1 S16 CONECT O33 1 S16 CONECT C4 3 C5 C3 H23 CONECT C3 3 C2 C4 C8 CONECT C8 3 C3 N21 N17 CONECT N21 2 C8 C20 CONECT N17 2 C8 C18 CONECT C18 3 N17 C22 N19 CONECT C22 4 C18 H24 H25 H26 CONECT N19 2 C18 C20 CONECT C20 3 N21 N19 N23 CONECT N23 3 C20 H27 H28 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C31 CONECT H4 1 C28 CONECT H5 1 C29 CONECT H6 1 C25 CONECT H7 1 N7 CONECT H8 1 C6 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C32 CONECT H21 1 C32 CONECT H22 1 C32 CONECT H23 1 C4 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H27 1 N23 CONECT H28 1 N23 END HET 0KO 61 HETNAM 0KO 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfon HETNAM 2 0KO yl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-t HETNAM 3 0KO riazin-2-amine FORMUL 0KO C21 H27 N9 O3 S1 RESIDUE 0KP 44 CONECT O1 1 C1 CONECT C1 3 O1 C2 N2 CONECT C2 4 C1 N1 C5 C11 CONECT N1 3 C2 C3 H19 CONECT C3 3 N1 N2 N3 CONECT N2 3 C1 C3 C4 CONECT N3 2 C3 H1 CONECT C4 4 N2 H3 H4 H5 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 C19 CONECT C16 3 C11 C15 H14 CONECT C17 3 N4 C21 H15 CONECT N4 2 C17 C18 CONECT C18 3 N4 C19 H16 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 H17 CONECT C21 3 C17 C20 H18 CONECT H1 1 N3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 N1 END HET 0KP 44 HETNAM 0KP (2E,5R)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)ph HETNAM 2 0KP enyl]imidazolidin-4-one FORMUL 0KP C21 H18 N4 O1 RESIDUE 0KQ 41 CONECT C1 3 C2 N2 O1 CONECT C2 4 C1 N1 C5 C6 CONECT N1 3 C2 C3 H18 CONECT C3 3 N1 N2 N3 CONECT N2 3 C1 C3 C4 CONECT N3 2 C3 H1 CONECT C4 4 N2 H3 H4 H5 CONECT O1 1 C1 CONECT C5 3 C2 C7 C11 CONECT C6 4 C2 C17 C18 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C5 C10 H10 CONECT C12 3 C10 C13 C16 CONECT C13 3 C12 N5 H11 CONECT C15 3 N5 C19 H12 CONECT C16 3 C12 C19 H13 CONECT N5 2 C13 C15 CONECT C17 4 C6 C18 H14 H15 CONECT C18 4 C6 C17 H16 H17 CONECT C19 3 C15 C16 CL1 CONECT CL1 1 C19 CONECT H1 1 N3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C11 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 N1 END HET 0KQ 41 HETNAM 0KQ (2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropy HETNAM 2 0KQ l-2-imino-3-methylimidazolidin-4-one FORMUL 0KQ C18 H17 Cl1 N4 O1 RESIDUE 0KR 46 CONECT C1 4 N1 C3 C4 C5 CONECT N1 3 C1 C2 H21 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C3 C11 CONECT C3 3 C1 N2 O1 CONECT C4 4 C1 C12 C13 H1 CONECT O1 1 C3 CONECT C5 3 C1 C6 C10 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C5 C9 H5 CONECT N3 2 C2 H6 CONECT C11 4 N2 H8 H9 H10 CONECT C12 4 C4 C13 H11 H12 CONECT C13 4 C4 C12 H13 H14 CONECT C14 3 C7 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 N5 H16 CONECT C19 3 C14 N5 H17 CONECT C21 2 C16 C22 CONECT N5 2 C17 C19 CONECT C22 2 C21 C23 CONECT C23 4 C22 H18 H19 H20 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 N3 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 N1 END HET 0KR 46 HETNAM 0KR (2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1- HETNAM 2 0KR yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one FORMUL 0KR C21 H20 N4 O1 RESIDUE 0KS 40 CONECT C1 3 C2 C3 C18 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 H3 CONECT C5 3 C3 C6 H4 CONECT C6 3 C4 C5 N1 CONECT N1 3 C6 S2 C7 CONECT S2 4 N1 O4 O5 C8 CONECT O4 1 S2 CONECT O5 1 S2 CONECT C8 3 S2 C9 C10 CONECT C9 3 C8 C12 H5 CONECT C10 3 C8 C11 H6 CONECT C11 3 C10 C13 H7 CONECT C12 3 C9 C13 H8 CONECT C13 3 C11 C12 H9 CONECT C7 4 N1 H10 H11 H12 CONECT C18 4 C1 C19 C20 O1 CONECT C19 4 C18 F5 F4 F6 CONECT C20 4 C18 F7 F9 F8 CONECT F5 1 C19 CONECT F4 1 C19 CONECT F6 1 C19 CONECT F7 1 C20 CONECT F9 1 C20 CONECT F8 1 C20 CONECT O1 2 C18 H13 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 O1 END HET 0KS 40 HETNAM 0KS N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pheny HETNAM 2 0KS l]-N-methylbenzenesulfonamide FORMUL 0KS C16 H13 F6 N1 O3 S1 RESIDUE 0KT 55 CONECT C1 3 C2 C3 C18 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 H3 CONECT C5 3 C3 C6 H4 CONECT C6 3 C4 C5 N1 CONECT N1 3 C6 S2 C7 CONECT S2 4 N1 O4 O5 C8 CONECT O4 1 S2 CONECT O5 1 S2 CONECT C8 3 S2 C9 C10 CONECT C9 3 C8 C12 H5 CONECT C10 3 C8 C11 H6 CONECT C11 3 C10 C13 H7 CONECT C12 3 C9 C13 H8 CONECT C13 3 C11 C12 H9 CONECT C7 4 N1 H10 H11 H12 CONECT C18 4 C1 C19 C20 O1 CONECT C19 3 C18 C14 N2 CONECT C20 4 C18 F7 F9 F8 CONECT F7 1 C20 CONECT F9 1 C20 CONECT F8 1 C20 CONECT O1 2 C18 H13 CONECT C14 3 C19 C17 H14 CONECT N2 3 C19 C16 C15 CONECT C16 3 N2 C17 H15 CONECT C17 3 C14 C16 H16 CONECT C15 4 N2 C21 H17 H18 CONECT C21 4 C15 O2 H19 H20 CONECT O2 2 C21 C23 CONECT C23 4 O2 H21 H22 H23 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 O1 CONECT H14 1 C14 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C23 END HET 0KT 55 HETNAM 0KT N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-m HETNAM 2 0KT ethoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfona HETNAM 3 0KT mide FORMUL 0KT C22 H23 F3 N2 O4 S1 RESIDUE 0KU 51 CONECT C01 3 C02 C06 CL1 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 N08 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 H4 CONECT CL1 1 C01 CONECT N08 3 C04 C09 H5 CONECT C09 3 N08 C10 O13 CONECT C10 3 C09 N11 O12 CONECT N11 3 C10 C14 H6 CONECT O12 1 C10 CONECT O13 1 C09 CONECT C14 4 N11 C15 C16 H7 CONECT C15 4 C14 C17 N21 H8 CONECT C16 3 C14 N22 S25 CONECT C17 4 C15 C18 H9 H10 CONECT C18 4 C17 C19 H12 H11 CONECT C19 4 C18 C20 H13 H14 CONECT C20 4 C19 N21 H16 H15 CONECT N21 3 C15 C20 H17 CONECT N22 2 C16 C23 CONECT C23 3 N22 C24 C26 CONECT C24 3 C23 S25 C27 CONECT S25 2 C16 C24 CONECT C26 4 C23 H21 H19 H20 CONECT C27 4 C24 O28 H23 H22 CONECT O28 2 C27 H24 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 N11 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H12 1 C18 CONECT H11 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H16 1 C20 CONECT H15 1 C20 CONECT H17 1 N21 CONECT H21 1 C26 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H23 1 C27 CONECT H22 1 C27 CONECT H24 1 O28 END HET 0KU 51 HETNAM 0KU N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl- HETNAM 2 0KU 1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediam HETNAM 3 0KU ide FORMUL 0KU C19 H23 Cl1 N4 O3 S1 RESIDUE 0KV 69 CONECT C7 4 C8 S H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S 4 C7 O1S O2S N1 CONECT O1S 1 S CONECT O2S 1 S CONECT N1 3 S CA1 HN1 CONECT C1 3 O1 CA1 N2 CONECT O1 1 C1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CD1 4 CG1 N2 HD1 HD1A CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT C2 3 O2 CA2 N3 CONECT N2 3 C1 CD1 CA2 CONECT O2 1 C2 CONECT CA2 4 C2 N2 HA2 HA2A CONECT C3 3 O3 CA3 H3 CONECT N3 3 C2 CA3 HN3 CONECT O3 1 C3 CONECT C4 4 C5 CG3 H4A H4 CONECT C5 4 C4 C6 H5A H5 CONECT C6 4 C5 NE3 H6A H6 CONECT CA3 4 C3 N3 CB3 HA3 CONECT CB3 4 CA3 CG3 HB3 HB3A CONECT CD3 4 NE3 CG3 HD3 HD3A CONECT NE3 3 C6 CD3 CZ3 CONECT CG3 4 C4 CB3 CD3 HG3 CONECT CZ3 3 NE3 NH1 NH2 CONECT NH1 3 CZ3 HNH1 HNHA CONECT NH2 2 CZ3 HNH2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HA1 1 CA1 CONECT HN1 1 N1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HA2 1 CA2 CONECT HA2A 1 CA2 CONECT HN3 1 N3 CONECT H4A 1 C4 CONECT H5A 1 C5 CONECT H6A 1 C6 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HG3 1 CG3 CONECT HNH1 1 NH1 CONECT HNHA 1 NH1 CONECT HNH2 1 NH2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0KV 69 HETSYN 0KV CVS1695 HETNAM 0KV 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}- HETNAM 2 0KV N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopro HETNAM 3 0KV pan-2-yl}acetamide FORMUL 0KV C23 H34 N6 O5 S1 RESIDUE 0KW 54 CONECT C01 3 C02 C06 CL1 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 N08 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 H4 CONECT CL1 1 C01 CONECT N08 3 C04 C09 H5 CONECT C09 3 N08 C10 O13 CONECT C10 3 C09 N11 O12 CONECT N11 3 C10 C14 H6 CONECT O12 1 C10 CONECT O13 1 C09 CONECT C14 4 N11 C15 C16 H7 CONECT C15 4 C14 C17 N21 H8 CONECT C16 3 C14 N22 S25 CONECT C17 4 C15 C18 H9 H10 CONECT C18 4 C17 C19 H12 H11 CONECT C19 4 C18 C20 H13 H14 CONECT C20 4 C19 N21 H16 H15 CONECT N21 3 C15 C20 H17 CONECT N22 2 C16 C23 CONECT C23 3 N22 C24 C26 CONECT C24 3 C23 S25 C27 CONECT S25 2 C16 C24 CONECT C26 4 C23 H20 H19 H21 CONECT C27 4 C24 C28 H22 H23 CONECT C28 4 C27 O29 H25 H24 CONECT O29 2 C28 H26 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 N11 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H12 1 C18 CONECT H11 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H16 1 C20 CONECT H15 1 C20 CONECT H17 1 N21 CONECT H20 1 C26 CONECT H19 1 C26 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H25 1 C28 CONECT H24 1 C28 CONECT H26 1 O29 END HET 0KW 54 HETNAM 0KW N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl HETNAM 2 0KW -1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanedia HETNAM 3 0KW mide FORMUL 0KW C20 H25 Cl1 N4 O3 S1 RESIDUE 0KX 45 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG H1 CONECT O2G 1 PG CONECT O3G 2 PG H2 CONECT PB 4 O1B O2B O3B N3A CONECT O1B 2 PB H3 CONECT O2B 1 PB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A N3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H4 CONECT N3A 3 PB PA H5 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H6 H7 CONECT C4' 4 C5' O4' C3' H8 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H9 CONECT O3' 2 C3' H10 CONECT C2' 4 C3' C1' H11 H12 CONECT C1' 4 O4' C2' N1 H13 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H14 CONECT C6 3 N1 C5 H15 CONECT O2 1 C2 CONECT N4 3 C4 H16 H17 CONECT H1 1 O1G CONECT H2 1 O3G CONECT H3 1 O1B CONECT H4 1 O2A CONECT H5 1 N3A CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 C4' CONECT H9 1 C3' CONECT H10 1 O3' CONECT H11 1 C2' CONECT H12 1 C2' CONECT H13 1 C1' CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 N4 CONECT H17 1 N4 END HET 0KX 45 HETNAM 0KX 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)ph HETNAM 2 0KX osphoryl]amino}phosphoryl]cytidine FORMUL 0KX C9 H17 N4 O12 P3 RESIDUE 0KY 31 CONECT S 1 C9 CONECT C9 3 S N2 N1 CONECT N2 3 C9 C8 H1 CONECT N1 3 C9 C5 C6 CONECT C5 4 N1 C3 H2 H3 CONECT C3 4 C5 O1 C4 H4 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H5 H6 CONECT C1 4 C2 H7 H8 H9 CONECT C4 4 C3 H10 H11 H12 CONECT C6 3 N1 N4 C7 CONECT N4 3 C6 C10 H13 CONECT C10 3 N4 N3 H14 CONECT N3 2 C10 C7 CONECT C7 3 C6 N3 C8 CONECT C8 3 N2 C7 O2 CONECT O2 1 C8 CONECT H1 1 N2 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 N4 CONECT H14 1 C10 END HET 0KY 31 HETNAM 0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H- HETNAM 2 0KY purin-6-one FORMUL 0KY C10 H14 N4 O2 S1 RESIDUE 0KZ 39 CONECT C2 3 N3 N1 O2 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 N1 H2 CONECT C7 4 C5 H3 H4 H5 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H7 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H8 H9 CONECT C4' 4 C5' C6' C7' C3' CONECT C6' 4 C4' C7' C1' H10 CONECT C7' 4 C4' C6' H11 H12 CONECT C1' 4 C6' N1 C2' H13 CONECT N1 3 C2 C6 C1' CONECT O2 1 C2 CONECT O4 1 C4 CONECT C2' 4 C1' C3' H14 H15 CONECT C3' 4 C4' C2' O3' H16 CONECT O3' 2 C3' H17 CONECT H1 1 N3 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H7 1 OP2 CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 C6' CONECT H11 1 C7' CONECT H12 1 C7' CONECT H13 1 C1' CONECT H14 1 C2' CONECT H15 1 C2' CONECT H16 1 C3' CONECT H17 1 O3' CONECT OP3 2 P H19 CONECT H19 1 OP3 END HET 0KZ 39 HETSYN 0KZ 2'-exo-methanocarba-thymidine monophosphate; North-meth HETSYN 2 0KZ anocarba-thymidine monophosphate HETNAM 0KZ [(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihy HETNAM 2 0KZ dropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dih HETNAM 3 0KZ ydrogen phosphate FORMUL 0KZ C12 H17 N2 O7 P1 RESIDUE 0L0 63 CONECT N44 3 C26 C30 O31 CONECT C33 4 C1 N10 H1 H2 CONECT C7 4 C3 H3 H4 H5 CONECT C6 3 C8 C1 C5 CONECT C13 3 C12 C14 H6 CONECT C8 4 C6 O47 H7 H8 CONECT C16 3 C15 C17 H9 CONECT C19 4 O18 H10 H11 H12 CONECT C26 3 N44 C25 C27 CONECT C1 3 C33 C6 C2 CONECT C2 3 C1 C3 O45 CONECT C3 3 C7 C2 N4 CONECT N4 2 C3 C5 CONECT C5 3 C6 N4 H13 CONECT O9 1 C30 CONECT N10 3 C33 C29 H14 CONECT C11 4 C12 C23 H15 H16 CONECT C12 3 C13 C11 C17 CONECT C14 3 C13 C15 H17 CONECT C15 3 C16 C14 H18 CONECT C17 3 C16 C12 H19 CONECT O18 2 C19 C22 CONECT C22 3 O18 C23 C25 CONECT C23 3 C11 C22 C24 CONECT C24 3 C23 C27 H20 CONECT C25 3 C26 C22 H21 CONECT C27 3 C26 C24 C28 CONECT C28 3 C27 C29 H22 CONECT C29 3 N10 C28 C30 CONECT C30 3 N44 O9 C29 CONECT O31 2 N44 H23 CONECT O45 2 C2 H24 CONECT P46 4 O47 O48 O49 O50 CONECT O47 2 C8 P46 CONECT O48 1 P46 CONECT O49 2 P46 H25 CONECT O50 2 P46 H26 CONECT H1 1 C33 CONECT H2 1 C33 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C13 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C16 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C5 CONECT H14 1 N10 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C28 CONECT H23 1 O31 CONECT H24 1 O45 CONECT H25 1 O49 CONECT H26 1 O50 END HET 0L0 63 HETNAM 0L0 (4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroqui HETNAM 2 0L0 nolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl HETNAM 3 0L0 )methyl dihydrogen phosphate FORMUL 0L0 C25 H26 N3 O8 P1 RESIDUE 0L1 20 CONECT O1 2 C2 H1 CONECT C2 3 O1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 C4 C6 H6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 3 C6 O4 O3 CONECT O4 1 C7 CONECT O3 2 C7 H10 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 O3 END HET 0L1 20 HETSYN 0L1 Adipic acid HETNAM 0L1 hexanedioic acid FORMUL 0L1 C6 H10 O4 RESIDUE 0L3 90 CONECT O1G 1 PG CONECT PG 4 O1G O3G O2G O3B CONECT O3G 2 PG H1 CONECT O2G 2 PG H2 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 2 PB H3 CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O2A O1A O5' CONECT O2A 1 PA CONECT O1A 2 PA H4 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' C3' O4' H7 CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' C1' H10 H11 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H12 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H13 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H14 H15 CONECT C5 3 C4 C6 C7 CONECT C8 3 N9 C7 H16 CONECT C7 3 C5 C8 C31 CONECT C31 2 C7 C32 CONECT C32 2 C31 C33 CONECT C33 4 C32 C34 H17 H18 CONECT C34 4 C33 C35 H19 H20 CONECT C35 4 C34 N36 H21 H22 CONECT N36 3 C35 C37 H23 CONECT C37 3 N36 O38 C39 CONECT O38 1 C37 CONECT C39 4 C37 C40 H24 H25 CONECT C40 4 C39 C41 H26 H27 CONECT C41 4 C40 C42 H28 H29 CONECT C42 4 C41 C43 H30 H31 CONECT C43 4 C42 C44 H32 H33 CONECT C44 4 C43 C45 H34 H35 CONECT C45 4 C44 C46 H36 H37 CONECT C46 4 C45 C47 H38 H39 CONECT C47 4 C46 O48 H40 H41 CONECT O48 2 C47 H42 CONECT H1 1 O3G CONECT H2 1 O2G CONECT H3 1 O1B CONECT H4 1 O1A CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C1' CONECT H13 1 C2 CONECT H14 1 N6 CONECT H15 1 N6 CONECT H16 1 C8 CONECT H17 1 C33 CONECT H18 1 C33 CONECT H19 1 C34 CONECT H20 1 C34 CONECT H21 1 C35 CONECT H22 1 C35 CONECT H23 1 N36 CONECT H24 1 C39 CONECT H25 1 C39 CONECT H26 1 C40 CONECT H27 1 C40 CONECT H28 1 C41 CONECT H29 1 C41 CONECT H30 1 C42 CONECT H31 1 C42 CONECT H32 1 C43 CONECT H33 1 C43 CONECT H34 1 C44 CONECT H35 1 C44 CONECT H36 1 C45 CONECT H37 1 C45 CONECT H38 1 C46 CONECT H39 1 C46 CONECT H40 1 C47 CONECT H41 1 C47 CONECT H42 1 O48 END HET 0L3 90 HETNAM 0L3 7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)p HETNAM 2 0L3 hosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl HETNAM 3 0L3 }-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7H-py HETNAM 4 0L3 rrolo[2,3-d]pyrimidin-4-amine FORMUL 0L3 C26 H42 N5 O14 P3 RESIDUE 0L4 60 CONECT O2A 1 PA CONECT PA 4 O2A O1A O3A O5' CONECT O1A 2 PA H1 CONECT O3A 2 PA PB CONECT PB 4 O3A O3B O1B O2B CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O3T O1G CONECT O2G 2 PG H2 CONECT O3T 2 PG H3 CONECT O1G 1 PG CONECT O1B 2 PB H4 CONECT O2B 1 PB CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' O4' C3' H7 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H8 CONECT C2' 4 C1' C3' H9 H10 CONECT C3' 4 C4' C2' O3' H11 CONECT O3' 2 C3' H12 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 H13 CONECT C7 3 C8 C5 C42 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H14 H15 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H16 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C42 2 C7 C43 CONECT C43 2 C42 C44 CONECT C44 4 C43 C45 H17 H18 CONECT C45 4 C44 C46 H19 H20 CONECT C46 4 C45 N47 H21 H22 CONECT N47 3 C46 H23 H24 CONECT H1 1 O1A CONECT H2 1 O2G CONECT H3 1 O3T CONECT H4 1 O1B CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C1' CONECT H9 1 C2' CONECT H10 1 C2' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C8 CONECT H14 1 N6 CONECT H15 1 N6 CONECT H16 1 C2 CONECT H17 1 C44 CONECT H18 1 C44 CONECT H19 1 C45 CONECT H20 1 C45 CONECT H21 1 C46 CONECT H22 1 C46 CONECT H23 1 N47 CONECT H24 1 N47 END HET 0L4 60 HETNAM 0L4 5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[ HETNAM 2 0L4 (S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-bet HETNAM 3 0L4 a-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin- HETNAM 4 0L4 4-amine FORMUL 0L4 C16 H24 N5 O12 P3 RESIDUE 0L5 86 CONECT O36 1 C35 CONECT C35 3 O36 C37 N34 CONECT C37 4 C35 C38 H1 H2 CONECT C38 4 C37 C39 H3 H4 CONECT C39 4 C38 C40 H5 H6 CONECT C40 4 C39 C41 H7 H8 CONECT C41 4 C40 C42 H9 H10 CONECT C42 4 C41 C43 H11 H12 CONECT C43 4 C42 C44 H13 H14 CONECT C44 4 C43 C45 H15 H16 CONECT C45 4 C44 O46 H17 H18 CONECT O46 2 C45 H19 CONECT N34 3 C35 C33 H20 CONECT C33 4 N34 C32 H21 H22 CONECT C32 4 C33 C31 H23 H24 CONECT C31 4 C32 C30 H25 H26 CONECT C30 2 C31 C29 CONECT C29 2 C30 C5 CONECT C5 3 C29 C6 C4 CONECT C6 3 C5 N1 H27 CONECT N1 3 C6 C2 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H28 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT C1' 4 N1 O4' C2' H29 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H30 CONECT C3' 4 C4' O3' C2' H31 CONECT O3' 2 C3' H32 CONECT C2' 4 C1' C3' H33 H34 CONECT C5' 4 C4' O5' H35 H36 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H37 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H38 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O3G O2G CONECT O1G 1 PG CONECT O3G 2 PG H39 CONECT O2G 2 PG H40 CONECT H1 1 C37 CONECT H2 1 C37 CONECT H3 1 C38 CONECT H4 1 C38 CONECT H5 1 C39 CONECT H6 1 C39 CONECT H7 1 C40 CONECT H8 1 C40 CONECT H9 1 C41 CONECT H10 1 C41 CONECT H11 1 C42 CONECT H12 1 C42 CONECT H13 1 C43 CONECT H14 1 C43 CONECT H15 1 C44 CONECT H16 1 C44 CONECT H17 1 C45 CONECT H18 1 C45 CONECT H19 1 O46 CONECT H20 1 N34 CONECT H21 1 C33 CONECT H22 1 C33 CONECT H23 1 C32 CONECT H24 1 C32 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C6 CONECT H28 1 N3 CONECT H29 1 C1' CONECT H30 1 C4' CONECT H31 1 C3' CONECT H32 1 O3' CONECT H33 1 C2' CONECT H34 1 C2' CONECT H35 1 C5' CONECT H36 1 C5' CONECT H37 1 O1A CONECT H38 1 O2B CONECT H39 1 O3G CONECT H40 1 O2G END HET 0L5 86 HETNAM 0L5 2'-deoxy-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl HETNAM 2 0L5 }uridine 5'-(tetrahydrogen triphosphate) FORMUL 0L5 C24 H40 N3 O16 P3 RESIDUE 0L6 59 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H2 H3 CONECT C5 3 C4 C29 C6 CONECT C29 2 C5 C30 CONECT C30 2 C29 C31 CONECT C31 4 C30 C32 H4 H5 CONECT C32 4 C31 C33 H6 H7 CONECT C33 4 C32 N34 H8 H9 CONECT N34 3 C33 H10 H11 CONECT C6 4 C5 N1 H13 H14 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H15 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H16 H17 CONECT C3' 4 C2' O3' C4' H18 CONECT O3' 2 C3' H19 CONECT C4' 4 O4' C3' C5' H20 CONECT C5' 4 C4' O5' H21 H22 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H23 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H24 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG H25 CONECT O2G 2 PG H26 CONECT O3G 1 PG CONECT H1 1 N3 CONECT H2 1 N4 CONECT H3 1 N4 CONECT H4 1 C31 CONECT H5 1 C31 CONECT H6 1 C32 CONECT H7 1 C32 CONECT H8 1 C33 CONECT H9 1 C33 CONECT H10 1 N34 CONECT H11 1 N34 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 C1' CONECT H16 1 C2' CONECT H17 1 C2' CONECT H18 1 C3' CONECT H19 1 O3' CONECT H20 1 C4' CONECT H21 1 C5' CONECT H22 1 C5' CONECT H23 1 O1A CONECT H24 1 O2B CONECT H25 1 O1G CONECT H26 1 O2G END HET 0L6 59 HETNAM 0L6 5-(5-aminopent-1-yn-1-yl)-2'-deoxycytidine 5'-(tetrahyd HETNAM 2 0L6 rogen triphosphate) FORMUL 0L6 C14 H25 N4 O13 P3 RESIDUE 0L7 61 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2 H3 CONECT N3 2 C2 C4 CONECT C5 3 C6 C4 C7 CONECT C4 3 N3 C5 N9 CONECT C7 3 C5 C32 C8 CONECT C32 2 C7 C33 CONECT C33 2 C32 C34 CONECT C34 4 C33 C35 H4 H5 CONECT C35 4 C34 C36 H6 H7 CONECT C36 4 C35 N37 H8 H9 CONECT N37 3 C36 H10 H11 CONECT C8 3 C7 N9 H13 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H14 CONECT C2' 4 C1' C3' H15 H16 CONECT C3' 4 C2' O3' C4' H17 CONECT O3' 2 C3' H18 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H19 CONECT C5' 4 C4' O5' H20 H21 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H22 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H23 CONECT O3B 2 PB PG CONECT PG 4 O3B O3G O2G O1G CONECT O3G 1 PG CONECT O2G 2 PG H24 CONECT O1G 2 PG H25 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H4 1 C34 CONECT H5 1 C34 CONECT H6 1 C35 CONECT H7 1 C35 CONECT H8 1 C36 CONECT H9 1 C36 CONECT H10 1 N37 CONECT H11 1 N37 CONECT H13 1 C8 CONECT H14 1 C1' CONECT H15 1 C2' CONECT H16 1 C2' CONECT H17 1 C3' CONECT H18 1 O3' CONECT H19 1 C4' CONECT H20 1 C5' CONECT H21 1 C5' CONECT H22 1 O1A CONECT H23 1 O2B CONECT H24 1 O2G CONECT H25 1 O1G END HET 0L7 61 HETNAM 0L7 2-amino-5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-h HETNAM 2 0L7 ydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phospho HETNAM 3 0L7 ryl]-beta-D-erythro-pentofuranosyl}-3,7-dihydro-4H-pyrr HETNAM 4 0L7 olo[2,3-d]pyrimidin-4-one FORMUL 0L7 C16 H24 N5 O13 P3 RESIDUE 0L8 34 CONECT C1 3 C2 C6 C16 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 BR1 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H2 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 O14 CONECT C11 3 C10 C12 H5 CONECT C12 3 C7 C11 H6 CONECT C13 3 C5 C14 C17 CONECT O14 2 C10 H7 CONECT BR1 1 C3 CONECT C16 4 C1 O17 H8 H9 CONECT O17 2 C16 H10 CONECT C14 3 C13 C15 H11 CONECT C17 3 C13 O1 H12 CONECT C15 3 C14 O1 H13 CONECT O1 2 C17 C15 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 O14 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 O17 CONECT H11 1 C14 CONECT H12 1 C17 CONECT H13 1 C15 END HET 0L8 34 HETNAM 0L8 2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-o HETNAM 2 0L8 l FORMUL 0L8 C17 H13 Br1 O3 RESIDUE 0L9 40 CONECT CL1 1 C19 CONECT C19 3 CL1 C20 C18 CONECT C20 3 C19 C21 H1 CONECT C21 3 C20 C10 H2 CONECT C18 3 C19 C17 H3 CONECT C17 3 C18 C10 H4 CONECT C10 3 C21 C17 C9 CONECT C9 3 C10 C8 C5 CONECT C8 3 C9 C11 C7 CONECT C11 4 C8 O13 C12 H5 CONECT O13 2 C11 C14 CONECT C14 4 O13 H6 H7 H8 CONECT C12 3 C11 O1 O2 CONECT O1 2 C12 H9 CONECT O2 1 C12 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H10 CONECT C1 3 C6 BR C2 CONECT BR 1 C1 CONECT C2 3 C1 C3 H11 CONECT C3 3 C2 C4 H12 CONECT C4 3 C5 C3 N CONECT N 2 C4 C7 CONECT C7 3 C8 N C16 CONECT C16 4 C7 H13 H14 H15 CONECT H1 1 C20 CONECT H2 1 C21 CONECT H3 1 C18 CONECT H4 1 C17 CONECT H5 1 C11 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 O1 CONECT H10 1 C6 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 END HET 0L9 40 HETNAM 0L9 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl] HETNAM 2 0L9 (methoxy)ethanoic acid FORMUL 0L9 C19 H15 Br1 Cl1 N1 O3 RESIDUE 0LA 31 CONECT CL 1 C3 CONECT C3 3 CL C2 C4 CONECT C2 3 C3 C1 H1 CONECT C1 3 C2 C9A H2 CONECT C9A 3 C1 N9 C4A CONECT N9 3 C9A C8A H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C9A C4 C4B CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 H6 CONECT C8A 3 N9 C4B C8 CONECT C8 3 C8A C7 H7 CONECT C7 3 C6 C8 C10 CONECT C10 4 C7 C14 C11 H8 CONECT C14 4 C10 H9 H10 H11 CONECT C11 3 C10 O13 O12 CONECT O13 1 C11 CONECT O12 2 C11 H12 CONECT H1 1 C2 CONECT H2 1 C1 CONECT H3 1 N9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 O12 END HET 0LA 31 HETSYN 0LA (S)-carprofen HETNAM 0LA (2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid FORMUL 0LA C15 H12 Cl1 N1 O2 RESIDUE 0LB 56 CONECT N29 1 C28 CONECT C28 2 N29 C25 CONECT C25 4 C28 C27 C26 N24 CONECT C27 4 C25 C26 H3 H4 CONECT C26 4 C25 C27 H5 H6 CONECT N24 3 C25 C22 H7 CONECT C22 3 N24 O23 C18 CONECT O23 1 C22 CONECT C18 4 C22 C16 C20 H8 CONECT C16 4 C18 C17 H9 H10 CONECT C20 4 C18 C21 C14 H11 CONECT C21 4 C20 C19 H12 H13 CONECT C19 4 C21 C17 H14 H15 CONECT C17 4 C16 C19 H16 H17 CONECT C14 3 C20 O15 N8 CONECT O15 1 C14 CONECT N8 3 C14 C10 C7 CONECT C10 4 N8 C12 H18 H19 CONECT C12 4 C10 N11 H20 H21 CONECT N11 3 C12 C9 C2 CONECT C9 4 N11 C7 H22 H23 CONECT C7 4 N8 C9 H24 H25 CONECT C2 3 N11 C4 C1 CONECT C4 3 C2 C6 H26 CONECT C6 3 C4 C5 H27 CONECT C5 3 C6 F13 C3 CONECT F13 1 C5 CONECT C3 3 C5 C1 H28 CONECT C1 3 C2 C3 H29 CONECT H3 1 C27 CONECT H4 1 C27 CONECT H5 1 C26 CONECT H6 1 C26 CONECT H7 1 N24 CONECT H8 1 C18 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H24 1 C7 CONECT H25 1 C7 CONECT H26 1 C4 CONECT H27 1 C6 CONECT H28 1 C3 CONECT H29 1 C1 END HET 0LB 56 HETNAM 0LB (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)pi HETNAM 2 0LB perazin-1-yl]carbonyl}cyclohexanecarboxamide FORMUL 0LB C22 H27 F1 N4 O2 RESIDUE 0LC 55 CONECT O24 1 C23 CONECT C23 3 O24 N25 C18 CONECT N25 3 C23 C26 H1 CONECT C26 4 N25 C29 C28 C27 CONECT C29 2 C26 N30 CONECT N30 1 C29 CONECT C28 4 C26 C27 H4 H5 CONECT C27 4 C26 C28 H6 H7 CONECT C18 4 C23 C19 C17 H8 CONECT C19 4 C18 C20 H9 H10 CONECT C20 4 C19 C22 H11 H12 CONECT C22 4 C20 C21 H13 H14 CONECT C21 4 C22 C17 H15 H16 CONECT C17 4 C18 C21 C15 H17 CONECT C15 3 C17 O16 N10 CONECT O16 1 C15 CONECT N10 3 C15 C12 C11 CONECT C12 4 N10 C13 H18 H19 CONECT C13 4 C12 C1 H20 H21 CONECT C1 3 C13 C2 N3 CONECT C11 4 N10 C2 H22 H23 CONECT C2 3 C1 C11 C5 CONECT C5 3 C2 C7 C4 CONECT C7 3 C5 C6 H24 CONECT C6 3 C7 F14 C8 CONECT F14 1 C6 CONECT C8 3 C6 C9 H25 CONECT C9 3 C8 C4 H26 CONECT C4 3 C5 C9 N3 CONECT N3 3 C1 C4 H27 CONECT H1 1 N25 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C17 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C7 CONECT H25 1 C8 CONECT H26 1 C9 CONECT H27 1 N3 END HET 0LC 55 HETNAM 0LC (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tet HETNAM 2 0LC rahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexane HETNAM 3 0LC carboxamide FORMUL 0LC C23 H25 F1 N4 O2 RESIDUE 0LD 53 CONECT C33 3 C32 C28 H1 CONECT C32 3 C33 C31 H2 CONECT C4 3 C20 C3 H3 CONECT C13 4 C19 O24 H4 H5 CONECT C20 3 C4 C16 C22 CONECT C21 3 C19 N12 H6 CONECT C18 3 C19 C17 C14 CONECT C16 3 C20 N11 H7 CONECT C19 3 C13 C21 C18 CONECT C31 3 C32 C30 H8 CONECT C30 3 C31 C29 H9 CONECT C29 3 C30 C28 H10 CONECT C28 3 C33 C29 N11 CONECT C17 3 C18 C15 O26 CONECT C15 3 C17 C1 N12 CONECT C22 3 C20 N10 N9 CONECT C3 3 C4 C2 N8 CONECT C2 3 C3 N9 O5 CONECT C1 4 C15 H11 H12 H13 CONECT C14 4 C18 N8 H14 H15 CONECT N12 2 C21 C15 CONECT N10 2 C22 N11 CONECT N11 3 C16 C28 N10 CONECT N9 3 C22 C2 O25 CONECT N8 3 C3 C14 H16 CONECT O6 2 P23 H17 CONECT O27 1 P23 CONECT O5 1 C2 CONECT O7 2 P23 H18 CONECT O26 2 C17 H19 CONECT O25 2 N9 H20 CONECT O24 2 C13 P23 CONECT P23 4 O6 O27 O7 O24 CONECT H1 1 C33 CONECT H2 1 C32 CONECT H3 1 C4 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C21 CONECT H7 1 C16 CONECT H8 1 C31 CONECT H9 1 C30 CONECT H10 1 C29 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 N8 CONECT H17 1 O6 CONECT H18 1 O7 CONECT H19 1 O26 CONECT H20 1 O25 END HET 0LD 53 HETNAM 0LD (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H HETNAM 2 0LD -pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyri HETNAM 3 0LD din-3-yl)methyl dihydrogen phosphate FORMUL 0LD C20 H20 N5 O7 P1 RESIDUE 0LF 40 CONECT N 3 CA CD H2 CONECT CA 4 N C CB H02 CONECT C 3 CA O OXT CONECT O 1 C CONECT CD 4 N CG H33 H32 CONECT CG 4 CD CB O26 H34 CONECT CB 4 CA CG H36 H35 CONECT O26 2 CG C27 CONECT C27 4 O26 C28 H44 H43 CONECT C28 4 C27 C29 H46 H45 CONECT C29 4 C28 C30 H48 H47 CONECT C30 4 C29 C31 H49 H50 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H51 CONECT C33 3 C32 C34 H52 CONECT C34 3 C33 C35 H53 CONECT C35 3 C34 C36 H54 CONECT C36 3 C31 C35 H CONECT H02 1 CA CONECT H33 1 CD CONECT H32 1 CD CONECT H34 1 CG CONECT H36 1 CB CONECT H35 1 CB CONECT H44 1 C27 CONECT H43 1 C27 CONECT H46 1 C28 CONECT H45 1 C28 CONECT H48 1 C29 CONECT H47 1 C29 CONECT H49 1 C30 CONECT H50 1 C30 CONECT H51 1 C32 CONECT H52 1 C33 CONECT H53 1 C34 CONECT H54 1 C35 CONECT H 1 C36 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 0LF 40 HETNAM 0LF (4R)-4-(4-phenylbutoxy)-L-proline FORMUL 0LF C15 H21 N1 O3 RESIDUE 0LG 90 CONECT O14 1 S11 CONECT S11 4 O14 O13 C12 N7 CONECT O13 1 S11 CONECT C12 4 S11 H1 H2 H3 CONECT N7 3 S11 C10 C6 CONECT C10 4 N7 H4 H5 H6 CONECT C6 3 N7 C1 C5 CONECT C1 3 C6 C2 H7 CONECT C2 3 C1 C3 C9 CONECT C5 3 C6 C4 H8 CONECT C4 3 C5 C3 C8 CONECT C3 3 C2 C4 H9 CONECT C8 3 C4 O15 N16 CONECT O15 1 C8 CONECT N16 3 C8 C17 H10 CONECT C17 4 N16 C18 C22 H11 CONECT C18 4 C17 C19 O21 H12 CONECT C19 4 C18 N20 H13 H14 CONECT N20 3 C19 C37 H15 CONECT C37 4 N20 C38 H17 H18 CONECT C38 3 C37 C39 C43 CONECT C39 3 C38 C40 H19 CONECT C40 3 C39 C44 C41 CONECT C44 4 C40 C45 C46 H20 CONECT C45 4 C44 H21 H22 H23 CONECT C46 4 C44 H24 H25 H26 CONECT C41 3 C40 C42 H27 CONECT C42 3 C41 C43 H28 CONECT C43 3 C38 C42 H29 CONECT O21 2 C18 H30 CONECT C22 4 C17 O34 H31 H32 CONECT O34 2 C22 C35 CONECT C35 4 O34 C36 H33 H34 CONECT C36 3 C35 C33 H35 CONECT C33 3 C36 C26 H36 CONECT C26 4 C33 C25 H37 H38 CONECT C25 4 C26 N23 C27 H39 CONECT N23 3 C25 C9 H40 CONECT C9 3 C2 N23 O24 CONECT O24 1 C9 CONECT C27 3 C25 C28 C32 CONECT C28 3 C27 C29 H41 CONECT C29 3 C28 C30 H42 CONECT C30 3 C29 C31 H43 CONECT C31 3 C30 C32 H44 CONECT C32 3 C27 C31 H45 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C1 CONECT H8 1 C5 CONECT H9 1 C3 CONECT H10 1 N16 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 N20 CONECT H17 1 C37 CONECT H18 1 C37 CONECT H19 1 C39 CONECT H20 1 C44 CONECT H21 1 C45 CONECT H22 1 C45 CONECT H23 1 C45 CONECT H24 1 C46 CONECT H25 1 C46 CONECT H26 1 C46 CONECT H27 1 C41 CONECT H28 1 C42 CONECT H29 1 C43 CONECT H30 1 O21 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 C35 CONECT H34 1 C35 CONECT H35 1 C36 CONECT H36 1 C33 CONECT H37 1 C26 CONECT H38 1 C26 CONECT H39 1 C25 CONECT H40 1 N23 CONECT H41 1 C28 CONECT H42 1 C29 CONECT H43 1 C30 CONECT H44 1 C31 CONECT H45 1 C32 END HET 0LG 90 HETNAM 0LG N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)ben HETNAM 2 0LG zyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazab HETNAM 3 0LG icyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-m HETNAM 4 0LG ethylmethanesulfonamide FORMUL 0LG C35 H44 N4 O6 S1 RESIDUE 0LH 24 CONECT CAG 3 CAF NAL H1 CONECT CAF 3 CAG CAJ H2 CONECT CAJ 3 CAF CAD CAK CONECT CAD 3 CAJ CAB H3 CONECT CAB 3 CAD CAC H4 CONECT CAC 3 CAB CAE H5 CONECT CAE 3 CAC CAK H6 CONECT CAK 3 CAJ CAE NAL CONECT NAL 3 CAG CAK CAI CONECT CAI 4 NAL CAH H7 H8 CONECT CAH 4 CAI NAA H9 H10 CONECT NAA 3 CAH H11 H12 CONECT H1 1 CAG CONECT H2 1 CAF CONECT H3 1 CAD CONECT H4 1 CAB CONECT H5 1 CAC CONECT H6 1 CAE CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAH CONECT H10 1 CAH CONECT H11 1 NAA CONECT H12 1 NAA END HET 0LH 24 HETNAM 0LH 2-(1H-indol-1-yl)ethanamine FORMUL 0LH C10 H12 N2 RESIDUE 0LI 66 CONECT N1 2 C84 C1 CONECT N3 3 C20 C21 C24 CONECT C4 2 C5 C3 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 H10 CONECT C13 3 N2 C14 C18 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 C18 C19 CONECT C20 4 N3 C16 H20 H20A CONECT C21 4 N3 C22 H21 H21A CONECT C22 4 C21 N4 H22 H22A CONECT C24 4 N3 C23 H24 H24A CONECT C81 3 C82 C84 H81 CONECT C82 3 C81 C83 H82 CONECT C83 3 C82 N81 H83 CONECT N81 2 C83 N82 CONECT N82 3 N81 C84 C2 CONECT C84 3 N1 C81 N82 CONECT C1 3 N1 C2 H1 CONECT C2 3 N82 C1 C3 CONECT C3 2 C4 C2 CONECT C9 3 C8 C10 C12 CONECT C11 4 C6 H11 H11A H11B CONECT C12 3 C9 O1 N2 CONECT O1 1 C12 CONECT N2 3 C13 C12 HN2 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 C20 CONECT C18 3 C13 C17 H18 CONECT C19 4 C17 F1 F2 F3 CONECT F1 1 C19 CONECT F2 1 C19 CONECT F3 1 C19 CONECT C23 4 C24 N4 H23 H23A CONECT C25 4 N4 H25 H25A H25B CONECT N4 3 C22 C23 C25 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H81 1 C81 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET 0LI 66 HETSYN 0LI Ponatinib HETNAM 0LI 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[ HETNAM 2 0LI (4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phen HETNAM 3 0LI yl}benzamide FORMUL 0LI C29 H27 F3 N6 O1 RESIDUE 0LJ 44 CONECT C10 3 N09 O11 C12 CONECT C15 4 N13 C16 C19 H1 CONECT C17 4 C16 C18 H2 H3 CONECT C21 3 C22 C18 H4 CONECT C22 3 C21 C23 H5 CONECT C24 3 C19 C23 H6 CONECT C01 3 C02 C06 H7 CONECT C02 3 C01 C03 CL7 CONECT C03 3 C02 C04 F08 CONECT C04 3 C03 C05 H8 CONECT C05 3 C04 C06 N09 CONECT C06 3 C01 C05 H9 CONECT CL7 1 C02 CONECT F08 1 C03 CONECT N09 3 C10 C05 H10 CONECT O11 1 C10 CONECT C12 3 C10 N13 O14 CONECT N13 3 C15 C12 H11 CONECT O14 1 C12 CONECT C16 4 C15 C17 N20 H12 CONECT C18 3 C17 C21 C19 CONECT C19 3 C15 C24 C18 CONECT N20 3 C16 C25 H13 CONECT C23 3 C22 C24 H14 CONECT C25 3 N20 N26 N27 CONECT N26 2 C25 H15 CONECT N27 3 C25 H16 H17 CONECT H1 1 C15 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C24 CONECT H7 1 C01 CONECT H8 1 C04 CONECT H9 1 C06 CONECT H10 1 N09 CONECT H11 1 N13 CONECT H12 1 C16 CONECT H13 1 N20 CONECT H14 1 C23 CONECT H15 1 N26 CONECT H16 1 N27 CONECT H17 1 N27 END HET 0LJ 44 HETNAM 0LJ N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl] HETNAM 2 0LJ -N'-(4-chloro-3-fluorophenyl)ethanediamide FORMUL 0LJ C18 H17 Cl1 F1 N5 O2 RESIDUE 0LK 44 CONECT C13 3 C12 N14 O16 CONECT C15 3 C22 N14 C18 CONECT C20 3 C21 C19 CL CONECT C21 3 C20 C22 F24 CONECT C22 3 C15 C21 H1 CONECT C01 3 C02 C06 H2 CONECT C02 3 C01 C03 H3 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 H5 CONECT C07 4 C03 C08 N11 H6 CONECT C08 4 C07 C09 N10 H7 CONECT C09 4 C04 C08 H8 H9 CONECT N10 3 C08 C25 H10 CONECT N11 3 C07 C12 H11 CONECT C12 3 C13 N11 O17 CONECT N14 3 C13 C15 H12 CONECT O16 1 C13 CONECT O17 1 C12 CONECT C18 3 C15 C19 H13 CONECT C19 3 C20 C18 H14 CONECT CL 1 C20 CONECT F24 1 C21 CONECT C25 3 N10 N26 N27 CONECT N26 3 C25 H15 H16 CONECT N27 2 C25 H17 CONECT H1 1 C22 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C05 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 C09 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H12 1 N14 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 N26 CONECT H16 1 N26 CONECT H17 1 N27 END HET 0LK 44 HETNAM 0LK N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl] HETNAM 2 0LK -N'-(4-chloro-3-fluorophenyl)ethanediamide FORMUL 0LK C18 H17 Cl1 F1 N5 O2 RESIDUE 0LL 39 CONECT C13 3 C12 N14 O16 CONECT C15 3 C22 N14 C18 CONECT C20 3 C21 C19 CL CONECT C21 3 C20 C22 F24 CONECT C22 3 C15 C21 H1 CONECT C01 3 C02 C06 H2 CONECT C02 3 C01 C03 H3 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 H5 CONECT C07 4 C03 C08 N11 H6 CONECT C08 4 C07 C09 N10 H7 CONECT C09 4 C04 C08 H8 H9 CONECT N10 3 C08 H10 H11 CONECT N11 3 C07 C12 H13 CONECT C12 3 C13 N11 O17 CONECT N14 3 C13 C15 H14 CONECT O16 1 C13 CONECT O17 1 C12 CONECT C18 3 C15 C19 H15 CONECT C19 3 C20 C18 H16 CONECT CL 1 C20 CONECT F24 1 C21 CONECT H1 1 C22 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C05 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 C09 CONECT H10 1 N10 CONECT H11 1 N10 CONECT H13 1 N11 CONECT H14 1 N14 CONECT H15 1 C18 CONECT H16 1 C19 END HET 0LL 39 HETNAM 0LL N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chl HETNAM 2 0LL oro-3-fluorophenyl)ethanediamide FORMUL 0LL C17 H15 Cl1 F1 N3 O2 RESIDUE 0LM 50 CONECT C10 3 C08 N11 O12 CONECT C13 4 N11 C14 C18 H1 CONECT C15 4 C21 C22 C14 N16 CONECT C17 4 C20 N16 C18 C19 CONECT C20 4 C17 H2 H3 H4 CONECT C21 4 C15 H5 H6 H7 CONECT C22 4 C15 H8 H9 H10 CONECT C01 3 C02 C06 H11 CONECT C02 3 C01 C03 CL CONECT C03 3 C02 C04 F25 CONECT C04 3 C03 C05 H12 CONECT C05 3 C04 C06 N07 CONECT C06 3 C01 C05 H13 CONECT N07 3 C05 C08 H14 CONECT C08 3 C10 N07 O09 CONECT O09 1 C08 CONECT N11 3 C10 C13 H15 CONECT O12 1 C10 CONECT C14 4 C13 C15 H16 H17 CONECT N16 3 C15 C17 C23 CONECT C18 4 C13 C17 H19 H20 CONECT C19 4 C17 H21 H22 H23 CONECT C23 4 N16 H24 H25 H26 CONECT CL 1 C02 CONECT F25 1 C03 CONECT H1 1 C13 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C20 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C01 CONECT H12 1 C04 CONECT H13 1 C06 CONECT H14 1 N07 CONECT H15 1 N11 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C23 END HET 0LM 50 HETNAM 0LM N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpi HETNAM 2 0LM peridin-4-yl)ethanediamide FORMUL 0LM C18 H25 Cl1 F1 N3 O2 RESIDUE 0LN 80 CONECT O36 1 C34 CONECT C34 3 O36 N35 C19 CONECT N35 3 C34 C38 C37 CONECT C38 4 N35 H1 H2 H3 CONECT C37 4 N35 C39 H4 H5 CONECT C39 4 C37 C40 H6 H7 CONECT C40 4 C39 C41 H8 H9 CONECT C41 4 C40 N31 H10 H11 CONECT N31 3 C41 C42 S30 CONECT C42 4 N31 H12 H13 H14 CONECT S30 4 N31 O32 O33 N29 CONECT O32 1 S30 CONECT O33 1 S30 CONECT N29 3 S30 C27 H15 CONECT C27 3 N29 O28 C1 CONECT O28 1 C27 CONECT C1 3 C27 C6 C2 CONECT C19 3 C34 C20 C18 CONECT C20 4 C19 N9 H16 H17 CONECT N9 3 C20 C5 C8 CONECT C5 3 N9 C6 C4 CONECT C6 3 C1 C5 H18 CONECT C18 3 C19 C17 H19 CONECT C17 3 C18 C24 C16 CONECT C24 3 C17 C23 H20 CONECT C23 3 C24 O25 C22 CONECT O25 2 C23 C26 CONECT C26 4 O25 H21 H22 H23 CONECT C22 3 C23 C21 H24 CONECT C21 3 C22 C16 H25 CONECT C16 3 C17 C21 C8 CONECT C8 3 N9 C16 C7 CONECT C7 3 C8 C4 C10 CONECT C4 3 C5 C7 C3 CONECT C3 3 C4 C2 H26 CONECT C2 3 C1 C3 H27 CONECT C10 4 C7 C15 C11 H28 CONECT C15 4 C10 C14 H29 H30 CONECT C14 4 C15 C13 H31 H32 CONECT C13 4 C14 C12 H33 H34 CONECT C12 4 C13 C11 H35 H36 CONECT C11 4 C10 C12 H37 H38 CONECT H1 1 C38 CONECT H2 1 C38 CONECT H3 1 C38 CONECT H4 1 C37 CONECT H5 1 C37 CONECT H6 1 C39 CONECT H7 1 C39 CONECT H8 1 C40 CONECT H9 1 C40 CONECT H10 1 C41 CONECT H11 1 C41 CONECT H12 1 C42 CONECT H13 1 C42 CONECT H14 1 C42 CONECT H15 1 N29 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C6 CONECT H19 1 C18 CONECT H20 1 C24 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C22 CONECT H25 1 C21 CONECT H26 1 C3 CONECT H27 1 C2 CONECT H28 1 C10 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C14 CONECT H32 1 C14 CONECT H33 1 C13 CONECT H34 1 C13 CONECT H35 1 C12 CONECT H36 1 C12 CONECT H37 1 C11 CONECT H38 1 C11 END HET 0LN 80 HETNAM 0LN 13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methano HETNAM 2 0LN iminothioiminobutanoiminomethano)indolo[2,1-a][2]benzaz HETNAM 3 0LN epine-14,23-dione 16,16-dioxide FORMUL 0LN C32 H38 N4 O5 S1 RESIDUE 0LO 24 CONECT CAF 3 CAD CAN H1 CONECT CAD 3 CAF CAC H2 CONECT CAC 3 CAD CAE H3 CONECT CAE 3 CAC CAG H4 CONECT CAG 3 CAE CAN H5 CONECT CAN 3 CAF CAG CAO CONECT CAO 3 CAN CAJ CAI CONECT CAJ 3 CAO CAM H6 CONECT CAI 3 CAO NAK H7 CONECT NAK 2 CAI CAH CONECT CAH 3 NAK CAM H8 CONECT CAM 3 CAJ CAH CAL CONECT CAL 3 CAM OAB OAA CONECT OAB 2 CAL H9 CONECT OAA 1 CAL CONECT H1 1 CAF CONECT H2 1 CAD CONECT H3 1 CAC CONECT H4 1 CAE CONECT H5 1 CAG CONECT H6 1 CAJ CONECT H7 1 CAI CONECT H8 1 CAH CONECT H9 1 OAB END HET 0LO 24 HETNAM 0LO 5-phenylpyridine-3-carboxylic acid FORMUL 0LO C12 H9 N1 O2 RESIDUE 0LP 54 CONECT CAA 4 CAT H1 H2 H3 CONECT CAT 3 CAA OAB NAR CONECT OAB 1 CAT CONECT NAR 3 CAT CBB H4 CONECT CBB 4 NAR CAZ CBC H5 CONECT CAZ 4 CBB OAG CAV H6 CONECT OAG 2 CAZ H7 CONECT CBC 4 CBB CBA OAS H8 CONECT CBA 4 CBC OAH CAY H9 CONECT OAH 2 CBA H10 CONECT CAY 4 CBA OAF CAP H11 CONECT OAF 2 CAY H12 CONECT CAP 4 CAY OAD H13 H14 CONECT OAD 2 CAP H15 CONECT OAS 2 CBC CAW CONECT CAW 3 OAS CAU CAV CONECT CAU 3 CAW OAE OAC CONECT OAE 2 CAU H16 CONECT OAC 1 CAU CONECT CAV 3 CAZ CAW CAQ CONECT CAQ 4 CAV CAI H17 H18 CONECT CAI 3 CAQ CAJ H19 CONECT CAJ 3 CAI CAX H20 CONECT CAX 3 CAJ CAN CAO CONECT CAN 3 CAX CAL H21 CONECT CAL 3 CAN CAK H22 CONECT CAK 3 CAL CAM H23 CONECT CAM 3 CAK CAO H24 CONECT CAO 3 CAX CAM H25 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 NAR CONECT H5 1 CBB CONECT H6 1 CAZ CONECT H7 1 OAG CONECT H8 1 CBC CONECT H9 1 CBA CONECT H10 1 OAH CONECT H11 1 CAY CONECT H12 1 OAF CONECT H13 1 CAP CONECT H14 1 CAP CONECT H15 1 OAD CONECT H16 1 OAE CONECT H17 1 CAQ CONECT H18 1 CAQ CONECT H19 1 CAI CONECT H20 1 CAJ CONECT H21 1 CAN CONECT H22 1 CAL CONECT H23 1 CAK CONECT H24 1 CAM CONECT H25 1 CAO END HET 0LP 54 HETNAM 0LP 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-pheny HETNAM 2 0LP lprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid FORMUL 0LP C20 H25 N1 O8 RESIDUE 0LQ 66 CONECT C1 4 N1 C17 C19 H1 CONECT N1 3 C1 C2 C20 CONECT C2 3 N1 O1 C3 CONECT O1 1 C2 CONECT C3 3 C2 O2 N2 CONECT O2 1 C3 CONECT N2 3 C3 C4 C17 CONECT C4 4 N2 C5 C11 H2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H3 CONECT C7 3 C6 C8 H4 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C5 C9 H7 CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C14 H9 CONECT C14 3 C13 C15 H10 CONECT C15 3 C14 C16 H11 CONECT C16 3 C11 C15 H12 CONECT C17 4 C1 N2 C18 H13 CONECT C18 4 C17 N3 H14 H15 CONECT N3 3 C18 C19 H16 CONECT C19 4 C1 N3 H18 H19 CONECT C20 4 N1 C21 C27 H20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H21 CONECT C23 3 C22 C24 H22 CONECT C24 3 C23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C21 C25 H25 CONECT C27 3 C20 C28 C32 CONECT C28 3 C27 C29 H26 CONECT C29 3 C28 C30 H27 CONECT C30 3 C29 C31 H28 CONECT C31 3 C30 C32 H29 CONECT C32 3 C27 C31 H30 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 N3 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C32 END HET 0LQ 66 HETNAM 0LQ (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3 HETNAM 2 0LQ ,4-b]pyrazine-2,3-dione FORMUL 0LQ C32 H29 N3 O2 RESIDUE 0LR 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C7 4 C3 C8 C10 H6 CONECT C8 4 C7 C12 O13 H7 CONECT C9 4 C10 N11 H8 H9 CONECT C10 4 C7 C9 H10 H11 CONECT N11 3 C9 C12 H12 CONECT C12 4 C8 N11 H14 H15 CONECT O13 2 C8 C14 CONECT C14 4 O13 C15 H16 H17 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H18 CONECT C17 3 C16 C20 H19 CONECT C18 3 C15 C19 H20 CONECT C19 3 C18 C20 C24 CONECT C20 3 C17 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 N11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET 0LR 47 HETNAM 0LR (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine FORMUL 0LR C22 H23 N1 O1 RESIDUE 0LS 52 CONECT N1 3 C2 C5 H1 CONECT C2 4 N1 C3 H3 H4 CONECT C3 4 C2 C4 C8 H5 CONECT C4 4 C3 C5 C6 H6 CONECT C5 4 N1 C4 H7 H8 CONECT C6 4 C4 C7 H9 H10 CONECT C7 3 C6 C22 C26 CONECT C8 4 C3 N9 H11 H12 CONECT N9 3 C8 C10 C11 CONECT C10 3 N9 C12 C16 CONECT C11 3 N9 C17 C21 CONECT C12 3 C10 C13 H13 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 CL2 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 H16 CONECT C17 3 C11 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C11 C20 H21 CONECT C22 3 C7 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C7 C25 H26 CONECT CL2 1 C14 CONECT H1 1 N1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET 0LS 52 HETNAM 0LS N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N- HETNAM 2 0LS phenylaniline FORMUL 0LS C24 H25 Cl1 N2 RESIDUE 0LT 71 CONECT C1 3 N2 C4 O10 CONECT N2 3 C1 C3 C14 CONECT C3 4 N2 C5 H1 H2 CONECT C4 3 C1 C6 C12 CONECT C5 4 C3 C9 C16 H3 CONECT C6 3 C4 C7 H4 CONECT C7 3 C6 C11 O18 CONECT N8 3 C16 C17 H5 CONECT C9 4 C5 C13 C17 H7 CONECT O10 1 C1 CONECT C11 3 C7 C15 O20 CONECT C12 3 C4 C15 H8 CONECT C13 4 C9 C19 H9 H10 CONECT C14 4 N2 C25 C26 H11 CONECT C15 3 C11 C12 H12 CONECT C16 4 C5 N8 H13 H14 CONECT C17 4 N8 C9 H15 H16 CONECT O18 2 C7 C23 CONECT C19 3 C13 C27 C28 CONECT O20 2 C11 C29 CONECT C21 4 C23 C24 H17 H18 CONECT O22 2 C24 C30 CONECT C23 4 O18 C21 H19 H20 CONECT C24 4 C21 O22 H21 H22 CONECT C25 4 C14 H23 H24 H25 CONECT C26 4 C14 H26 H27 H28 CONECT C27 3 C19 C31 H29 CONECT C28 3 C19 C32 H30 CONECT C29 4 O20 H31 H32 H33 CONECT C30 4 O22 H34 H35 H36 CONECT C31 3 C27 C33 H37 CONECT C32 3 C28 C33 H38 CONECT C33 3 C31 C32 H39 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N8 CONECT H7 1 C9 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C28 CONECT H31 1 C29 CONECT H32 1 C29 CONECT H33 1 C29 CONECT H34 1 C30 CONECT H35 1 C30 CONECT H36 1 C30 CONECT H37 1 C31 CONECT H38 1 C32 CONECT H39 1 C33 END HET 0LT 71 HETNAM 0LT N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3 HETNAM 2 0LT -(3-methoxypropoxy)-N-(propan-2-yl)benzamide FORMUL 0LT C27 H38 N2 O4 RESIDUE 0LU 46 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 C5 C6 H1 CONECT C3 3 C1 S7 C8 CONECT C4 3 C1 C9 H2 CONECT C5 3 C2 C10 C11 CONECT C6 4 C2 C12 H3 H4 CONECT S7 2 C3 C10 CONECT C8 3 C3 C13 H5 CONECT C9 3 C4 C13 H6 CONECT C10 3 C5 S7 C14 CONECT C11 3 C5 C15 H7 CONECT C12 4 C6 C16 O17 H8 CONECT C13 3 C8 C9 H9 CONECT C14 3 C10 C18 H10 CONECT C15 3 C11 C18 H11 CONECT C16 4 C12 N19 H12 H13 CONECT O17 2 C12 H14 CONECT C18 3 C14 C15 H15 CONECT N19 3 C16 C20 C21 CONECT C20 4 N19 C22 H17 H18 CONECT C21 4 N19 C23 H19 H20 CONECT C22 4 C20 C23 H21 H22 CONECT C23 4 C21 C22 H23 H24 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 O17 CONECT H15 1 C18 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C23 END HET 0LU 46 HETNAM 0LU (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan- HETNAM 2 0LU 2-ol FORMUL 0LU C20 H23 N1 O1 S1 RESIDUE 0LV 27 CONECT CAH 4 CAM CAK H1 H2 CONECT CAM 4 CAH CAA CAB OAI CONECT CAA 4 CAM H3 H4 H5 CONECT CAB 4 CAM H6 H7 H8 CONECT OAI 2 CAM CAL CONECT CAL 3 OAI CAK CAJ CONECT CAK 3 CAH CAL CAF CONECT CAF 3 CAK CAD H9 CONECT CAD 3 CAF CAE H10 CONECT CAE 3 CAD CAJ H11 CONECT CAJ 3 CAL CAE CAG CONECT CAG 4 CAJ OAC H12 H13 CONECT OAC 2 CAG H14 CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAF CONECT H10 1 CAD CONECT H11 1 CAE CONECT H12 1 CAG CONECT H13 1 CAG CONECT H14 1 OAC END HET 0LV 27 HETNAM 0LV (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol FORMUL 0LV C11 H14 O2 RESIDUE 0LW 46 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 C5 C6 H1 CONECT C3 3 C1 S7 C8 CONECT C4 3 C1 C9 H2 CONECT C5 3 C2 C10 C11 CONECT C6 4 C2 C12 H3 H4 CONECT S7 2 C3 C10 CONECT C8 3 C3 C13 H5 CONECT C9 3 C4 C13 H6 CONECT C10 3 C5 S7 C14 CONECT C11 3 C5 C15 H7 CONECT C12 4 C6 C16 O17 H8 CONECT C13 3 C8 C9 H9 CONECT C14 3 C10 C18 H10 CONECT C15 3 C11 C18 H11 CONECT C16 4 C12 N19 H12 H13 CONECT O17 2 C12 H14 CONECT C18 3 C14 C15 H15 CONECT N19 3 C16 C20 C21 CONECT C20 4 N19 C22 H17 H18 CONECT C21 4 N19 C23 H19 H20 CONECT C22 4 C20 C23 H21 H22 CONECT C23 4 C21 C22 H23 H24 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 O17 CONECT H15 1 C18 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C23 END HET 0LW 46 HETNAM 0LW (2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan- HETNAM 2 0LW 2-ol FORMUL 0LW C20 H23 N1 O1 S1 RESIDUE 0LX 57 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 3 C02 O04 H1 CONECT O04 2 N03 H2 CONECT C05 4 C02 C06 C19 H3 CONECT C06 4 C05 C07 H4 H5 CONECT C07 4 C06 C08 H6 H7 CONECT C08 4 C07 C09 H8 H9 CONECT C09 4 C08 N10 H10 H11 CONECT N10 3 C09 C11 H12 CONECT C11 4 N10 C12 H14 H15 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H16 CONECT C14 3 C13 C15 H17 CONECT C15 3 C14 C16 F18 CONECT C16 3 C15 C17 H18 CONECT C17 3 C12 C16 H19 CONECT F18 1 C15 CONECT C19 4 C05 C20 H20 H21 CONECT C20 4 C19 O21 C23 H22 CONECT O21 2 C20 C22 CONECT C22 4 O21 H23 H24 H25 CONECT C23 3 C20 C24 C28 CONECT C24 3 C23 C25 H26 CONECT C25 3 C24 C26 H27 CONECT C26 3 C25 C27 F29 CONECT C27 3 C26 C28 H28 CONECT C28 3 C23 C27 H29 CONECT F29 1 C26 CONECT H1 1 N03 CONECT H2 1 O04 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C09 CONECT H11 1 C09 CONECT H12 1 N10 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H28 1 C27 CONECT H29 1 C28 END HET 0LX 57 HETNAM 0LX (2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluoropheny HETNAM 2 0LX l)-2-methoxyethyl]-N-hydroxyhexanamide FORMUL 0LX C22 H28 F2 N2 O3 RESIDUE 0LY 47 CONECT C2 3 C7 C3 BR CONECT C7 3 C2 C6 H1 CONECT C6 3 C7 C5 H2 CONECT C5 3 C6 N8 C4 CONECT N8 3 C5 C9 H3 CONECT C9 3 N8 O23 C10 CONECT O23 1 C9 CONECT C10 3 C9 O22 N11 CONECT O22 1 C10 CONECT N11 3 C10 C12 H4 CONECT C12 4 N11 C17 C13 H5 CONECT C17 4 C12 C16 H6 H7 CONECT C16 4 C17 C21 C20 N15 CONECT C21 4 C16 H8 H9 H10 CONECT C20 4 C16 H11 H12 H13 CONECT N15 3 C16 C14 H14 CONECT C14 4 N15 C19 C18 C13 CONECT C19 4 C14 H16 H17 H18 CONECT C18 4 C14 H19 H20 H21 CONECT C13 4 C12 C14 H22 H23 CONECT C4 3 C5 C3 H24 CONECT C3 3 C2 C4 H25 CONECT BR 1 C2 CONECT H1 1 C7 CONECT H2 1 C6 CONECT H3 1 N8 CONECT H4 1 N11 CONECT H5 1 C12 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 N15 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C4 CONECT H25 1 C3 END HET 0LY 47 HETSYN 0LY NBD-557 HETNAM 0LY N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl HETNAM 2 0LY )ethanediamide FORMUL 0LY C17 H24 Br1 N3 O2 RESIDUE 0LZ 42 CONECT N01 3 C02 C15 H1 CONECT C02 3 N01 C03 O07 CONECT C03 3 C02 N04 O06 CONECT N04 3 C03 C05 H2 CONECT C05 3 N04 C08 C12 CONECT O06 1 C03 CONECT O07 1 C02 CONECT C08 3 C05 C09 H3 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 CL1 CONECT C11 3 C10 C12 F14 CONECT C12 3 C05 C11 H5 CONECT CL1 1 C10 CONECT F14 1 C11 CONECT C15 4 N01 C16 H7 H6 CONECT C16 4 C15 N17 C21 H8 CONECT N17 3 C16 C18 H9 CONECT C18 4 N17 C19 H11 H12 CONECT C19 4 C18 C20 H13 H14 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 C25 CONECT C22 3 C20 C23 H15 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 C25 H17 CONECT C25 3 C21 C24 H18 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C08 CONECT H4 1 C09 CONECT H5 1 C12 CONECT H7 1 C15 CONECT H6 1 C15 CONECT H8 1 C16 CONECT H9 1 N17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C25 END HET 0LZ 42 HETNAM 0LZ N-(4-chloro-3-fluorophenyl)-N'-[(1S)-1,2,3,4-tetrahydro HETNAM 2 0LZ isoquinolin-1-ylmethyl]ethanediamide FORMUL 0LZ C18 H17 Cl1 F1 N3 O2 RESIDUE 0M1 43 CONECT C01 3 C02 C06 CL1 CONECT C02 3 C01 C03 F08 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 N09 CONECT C05 3 C04 C06 H2 CONECT C06 3 C01 C05 H3 CONECT CL1 1 C01 CONECT F08 1 C02 CONECT N09 3 C04 C10 H4 CONECT C10 3 N09 C11 O14 CONECT C11 3 C10 N12 O13 CONECT N12 3 C11 C15 H5 CONECT O13 1 C11 CONECT O14 1 C10 CONECT C15 4 N12 C16 H6 H7 CONECT C16 4 C15 C17 O20 H8 CONECT C17 4 C16 O18 C21 H9 CONECT O18 2 C17 C19 CONECT C19 4 O18 O20 C23 C24 CONECT O20 2 C16 C19 CONECT C21 4 C17 N22 H10 H11 CONECT N22 3 C21 H12 H13 CONECT C23 4 C19 H15 H16 H17 CONECT C24 4 C19 H18 H19 H20 CONECT H1 1 C03 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 N09 CONECT H5 1 N12 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 N22 CONECT H13 1 N22 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C24 END HET 0M1 43 HETNAM 0M1 N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4 HETNAM 2 0M1 -yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide FORMUL 0M1 C15 H19 Cl1 F1 N3 O4 RESIDUE 0M2 42 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 C8 CONECT C4 4 C1 N9 H1 H2 CONECT C5 3 C2 C10 C11 CONECT C6 4 C2 N9 H3 H4 CONECT C7 3 C3 N12 C13 CONECT C8 3 C3 C14 H5 CONECT N9 3 C4 C6 C15 CONECT C10 3 C5 N12 C16 CONECT C11 3 C5 C17 H7 CONECT N12 3 C7 C10 H8 CONECT C13 3 C7 C18 H9 CONECT C14 3 C8 C18 H10 CONECT C15 4 N9 C19 H11 H12 CONECT C16 3 C10 C20 H13 CONECT C17 3 C11 C20 H14 CONECT C18 3 C13 C14 H15 CONECT C19 4 C15 C21 O22 H16 CONECT C20 3 C16 C17 H17 CONECT C21 4 C19 H18 H19 H20 CONECT O22 2 C19 H21 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H7 1 C11 CONECT H8 1 N12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 O22 END HET 0M2 42 HETNAM 0M2 (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1 HETNAM 2 0M2 H)-yl)propan-2-ol FORMUL 0M2 C19 H20 N2 O1 RESIDUE 0M3 65 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 H8 CONECT C12 4 N11 C13 C17 H9 CONECT C13 4 C12 N14 H10 H11 CONECT N14 3 C13 C15 H12 CONECT C15 4 N14 C16 H14 H15 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C12 C16 H17 H18 CONECT C18 3 C16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H19 CONECT C21 4 N20 C22 H20 H21 CONECT C22 4 C21 C23 C29 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 H25 CONECT C27 3 C26 C28 H26 CONECT C28 3 C23 C27 H27 CONECT C29 3 C22 C30 C34 CONECT C30 3 C29 C31 H28 CONECT C31 3 C30 C32 H29 CONECT C32 3 C31 C33 H30 CONECT C33 3 C32 C34 H31 CONECT C34 3 C29 C33 H32 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 N11 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 N14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 N20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C27 CONECT H27 1 C28 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C32 CONECT H31 1 C33 CONECT H32 1 C34 END HET 0M3 65 HETNAM 0M3 (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfo HETNAM 2 0M3 nyl]amino}piperidine-3-carboxamide FORMUL 0M3 C27 H31 N3 O3 S1 RESIDUE 0M4 42 CONECT C01 3 C02 C06 CL1 CONECT C02 3 C01 C03 F08 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 N09 CONECT C05 3 C04 C06 H2 CONECT C06 3 C01 C05 H3 CONECT CL1 1 C01 CONECT F08 1 C02 CONECT N09 3 C04 C10 H4 CONECT C10 3 N09 C11 O14 CONECT C11 3 C10 N12 O13 CONECT N12 3 C11 C15 H5 CONECT O13 1 C11 CONECT O14 1 C10 CONECT C15 4 N12 C16 H6 H7 CONECT C16 4 C15 C17 C20 C21 CONECT C17 4 C16 N18 H9 H8 CONECT N18 3 C17 C19 H10 CONECT C19 4 N18 C20 H12 H13 CONECT C20 4 C16 C19 C22 H14 CONECT C21 4 C16 C23 H15 H16 CONECT C22 4 C20 C23 H18 H17 CONECT C23 4 C21 C22 H20 H19 CONECT H1 1 C03 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 N09 CONECT H5 1 N12 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H9 1 C17 CONECT H8 1 C17 CONECT H10 1 N18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H18 1 C22 CONECT H17 1 C22 CONECT H20 1 C23 CONECT H19 1 C23 END HET 0M4 42 HETNAM 0M4 N-(4-chloro-3-fluorophenyl)-N'-[(3aS,6aS)-hexahydrocycl HETNAM 2 0M4 openta[c]pyrrol-3a(1H)-ylmethyl]ethanediamide FORMUL 0M4 C16 H19 Cl1 F1 N3 O2 RESIDUE 0M5 42 CONECT C01 3 C02 C06 F CONECT C02 3 C01 C03 CL CONECT C03 3 C02 C04 H01 CONECT C04 3 C03 C05 H02 CONECT C05 3 C04 C06 N01 CONECT C06 3 C01 C05 H03 CONECT C10 4 C11 C09 C13 H08 CONECT C11 4 C10 C12 H09 H10 CONECT C15 4 C14 C H17 H16 CONECT CL 1 C02 CONECT F 1 C01 CONECT N01 3 C05 C07 H04 CONECT C07 3 N01 O01 C08 CONECT O01 1 C07 CONECT C08 3 C07 N02 O CONECT N02 3 C08 C09 H05 CONECT O 1 C08 CONECT C09 4 C10 N02 H06 H07 CONECT C12 4 C11 N H11 H12 CONECT N 3 C12 C13 C14 CONECT C13 4 C10 N H13 H14 CONECT C14 4 C15 N C H15 CONECT C 4 C15 C14 H H18 CONECT H01 1 C03 CONECT H02 1 C04 CONECT H03 1 C06 CONECT H08 1 C10 CONECT H09 1 C11 CONECT H10 1 C11 CONECT H17 1 C15 CONECT H16 1 C15 CONECT H04 1 N01 CONECT H05 1 N02 CONECT H06 1 C09 CONECT H07 1 C09 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H 1 C CONECT H18 1 C END HET 0M5 42 HETNAM 0M5 N-(4-chloro-3-fluorophenyl)-N'-{[(3R)-1-cyclopropylpyrr HETNAM 2 0M5 olidin-3-yl]methyl}ethanediamide FORMUL 0M5 C16 H19 Cl1 F1 N3 O2 RESIDUE 0M6 51 CONECT CAK 3 CAI CAV H1 CONECT CAI 3 CAK CAH H2 CONECT CAH 3 CAI CAJ H3 CONECT CAJ 3 CAH CAL H4 CONECT CAL 3 CAJ CAV H5 CONECT CAV 3 CAK CAL NAP CONECT NAP 3 CAV CAU H6 CONECT CAU 3 NAP SAG N CONECT SAG 1 CAU CONECT N 3 CAU CA H7 CONECT CA 4 N CB C H8 CONECT CB 4 CA CG H9 H10 CONECT CG 4 CB CD2 CD1 H11 CONECT CD2 4 CG H12 H13 H14 CONECT CD1 4 CG H15 H16 H17 CONECT C 3 CA O NAQ CONECT O 1 C CONECT NAQ 3 C CAZ H18 CONECT CAZ 4 NAQ CAX CAN H19 CONECT CAX 4 CAZ OAF H20 H21 CONECT OAF 2 CAX H22 CONECT CAN 4 CAZ CAM H23 H24 CONECT CAM 4 CAN OAE H25 H26 CONECT OAE 2 CAM H27 CONECT H1 1 CAK CONECT H2 1 CAI CONECT H3 1 CAH CONECT H4 1 CAJ CONECT H5 1 CAL CONECT H6 1 NAP CONECT H7 1 N CONECT H8 1 CA CONECT H9 1 CB CONECT H10 1 CB CONECT H11 1 CG CONECT H12 1 CD2 CONECT H13 1 CD2 CONECT H14 1 CD2 CONECT H15 1 CD1 CONECT H16 1 CD1 CONECT H17 1 CD1 CONECT H18 1 NAQ CONECT H19 1 CAZ CONECT H20 1 CAX CONECT H21 1 CAX CONECT H22 1 OAF CONECT H23 1 CAN CONECT H24 1 CAN CONECT H25 1 CAM CONECT H26 1 CAM CONECT H27 1 OAE END HET 0M6 51 HETSYN 0M6 SNJ-1715, bound form HETNAM 0M6 N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothi HETNAM 2 0M6 oyl)-L-leucinamide FORMUL 0M6 C17 H27 N3 O3 S1 RESIDUE 0M7 35 CONECT O11 2 P3 H1 CONECT P3 4 O11 O13 O12 C2 CONECT O13 1 P3 CONECT O12 2 P3 H2 CONECT C2 4 P3 P1 C4 H3 CONECT P1 4 C2 O15 O14 O16 CONECT O15 2 P1 H4 CONECT O14 1 P1 CONECT O16 2 P1 H5 CONECT C4 4 C2 N5 H6 H7 CONECT N5 3 C4 C6 H8 CONECT C6 4 N5 C7 H10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C8 4 C7 C9 H14 H15 CONECT C9 4 C8 C10 H16 H17 CONECT C10 4 C9 H18 H19 H20 CONECT H1 1 O11 CONECT H2 1 O12 CONECT H3 1 C2 CONECT H4 1 O15 CONECT H5 1 O16 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 N5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C10 END HET 0M7 35 HETNAM 0M7 [2-(pentylamino)ethane-1,1-diyl]bis(phosphonic acid) FORMUL 0M7 C7 H19 N1 O6 P2 RESIDUE 0M8 41 CONECT O1 2 P1 H1 CONECT P1 4 O1 O2 O3 C9 CONECT O2 1 P1 CONECT O3 2 P1 H2 CONECT C9 4 P1 P2 C8 H3 CONECT P2 4 C9 O5 O4 O6 CONECT O5 1 P2 CONECT O4 2 P2 H4 CONECT O6 2 P2 H5 CONECT C8 4 C9 N1 H6 H7 CONECT N1 3 C8 C7 H8 CONECT C7 4 N1 C6 H10 H11 CONECT C6 4 C7 C5 H12 H13 CONECT C5 4 C6 C4 H14 H15 CONECT C4 4 C5 C3 H16 H17 CONECT C3 4 C4 C2 H18 H19 CONECT C2 4 C3 C1 H20 H21 CONECT C1 4 C2 H22 H23 H24 CONECT H1 1 O1 CONECT H2 1 O3 CONECT H3 1 C9 CONECT H4 1 O4 CONECT H5 1 O6 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N1 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 C1 CONECT H23 1 C1 CONECT H24 1 C1 END HET 0M8 41 HETNAM 0M8 [2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid) FORMUL 0M8 C9 H23 N1 O6 P2 RESIDUE 0M9 29 CONECT O1 2 P1 H1 CONECT P1 4 O1 O3 O2 C9 CONECT O3 2 P1 H2 CONECT O2 1 P1 CONECT C9 4 P1 P2 C8 H3 CONECT P2 4 C9 O4 O5 O6 CONECT O4 2 P2 H4 CONECT O5 2 P2 H5 CONECT O6 1 P2 CONECT C8 4 C9 N1 H6 H7 CONECT N1 3 C8 C7 H8 CONECT C7 4 N1 C6 H10 H11 CONECT C6 4 C7 C5 H12 H13 CONECT C5 4 C6 H14 H15 H16 CONECT H1 1 O1 CONECT H2 1 O3 CONECT H3 1 C9 CONECT H4 1 O4 CONECT H5 1 O5 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N1 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C5 END HET 0M9 29 HETNAM 0M9 [2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid) FORMUL 0M9 C5 H15 N1 O6 P2 RESIDUE 0MA 80 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C4 C2 H3 CONECT C4 4 C3 C23 C24 C5 CONECT C23 4 C4 H231 H232 H233 CONECT C24 4 C4 H241 H242 H243 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C26 C14 C9 CONECT C26 4 C8 H261 H262 H263 CONECT C14 4 C8 C27 C15 C13 CONECT C27 4 C14 H271 H272 H273 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C28 C22 C18 CONECT C28 3 C17 O28 O29 CONECT O28 1 C28 CONECT O29 2 C28 HO29 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 4 C21 C29 C30 C19 CONECT C29 4 C20 H291 H292 H293 CONECT C30 4 C20 H301 H302 H303 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C17 C19 C13 H18 CONECT C13 3 C14 C18 C12 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C8 C11 C10 H9 CONECT C10 4 C5 C9 C25 C1 CONECT C25 4 C10 H251 H252 H253 CONECT C1 4 C10 C2 H11 H12A CONECT C2 4 C3 C1 O2 H2 CONECT O2 2 C2 HO2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO29 1 O29 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 0MA 80 HETSYN 0MA (2beta,3beta,5beta,18alpha)-2,3-dihydroxyoleana-12,21-d HETSYN 2 0MA ien-28-oic acid HETNAM 0MA maslinic acid FORMUL 0MA C30 H46 O4 RESIDUE 0MB 34 CONECT NJ 2 SAM CAO CONECT NK 2 CAO CAP CONECT NL 3 CAF CAG HL CONECT NQ 3 CAI CAP C10 CONECT CAA 3 CAC CAB HAA CONECT CAC 3 CAA CAE HAC CONECT CAB 3 CAA CAD HAB CONECT CAE 3 CAC CAN HAE CONECT CAD 3 CAB CAN HAD CONECT CAF 4 NL C9 HAF1 HAF2 CONECT CAG 4 NL CAI HAG1 HAG2 CONECT CAI 4 NQ CAG HAI1 HAI2 CONECT SAM 2 NJ CAP CONECT CAN 3 CAE CAD CAO CONECT CAO 3 NJ NK CAN CONECT C9 4 CAF C10 H91C H92C CONECT CAP 3 NK NQ SAM CONECT C10 4 NQ C9 H101 H102 CONECT HL 1 NL CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT H101 1 C10 CONECT H102 1 C10 CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT H91C 1 C9 CONECT H92C 1 C9 END HET 0MB 34 HETNAM 0MB 1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE FORMUL 0MB C13 H16 N4 S1 RESIDUE 0MC 91 CONECT CAA 4 CAQ H1 H2 H3 CONECT CAQ 4 CAA CBQ H4 H5 CONECT CBQ 4 CAQ CAX CBT H6 CONECT CAX 4 CBQ CAS H7 H8 CONECT CAS 4 CAX CAU H9 H10 CONECT CAU 4 CAS CBB H11 H12 CONECT CBB 4 CAU CBT H13 H14 CONECT CBT 4 CBQ CBB OAI CBJ CONECT OAI 2 CBT H15 CONECT CBJ 3 CBT OAG CBI CONECT OAG 1 CBJ CONECT CBI 3 CBJ OAF N CONECT OAF 1 CBI CONECT N 3 CBI CBA CA CONECT CBA 4 N CAT H16 H17 CONECT CAT 4 CBA CAR H18 H19 CONECT CAR 4 CAT CB H20 H21 CONECT CB 4 CAR CA H22 H23 CONECT CA 4 N CB C H24 CONECT C 3 CA O OBF CONECT O 1 C CONECT OBF 2 C CBP CONECT CBP 4 OBF CAZ CBM H25 CONECT CAZ 4 CBP CAV H26 H27 CONECT CAV 4 CAZ CBK H28 H29 CONECT CBK 3 CAV CAO CAM CONECT CAO 3 CBK CBO H30 CONECT CAM 3 CBK CAN H31 CONECT CAN 3 CAM CBN H32 CONECT CBN 3 CAN OBC CBO CONECT OBC 2 CBN CAB CONECT CAB 4 OBC H33 H34 H35 CONECT CBO 3 CAO CBN OBD CONECT OBD 2 CBO CAC CONECT CAC 4 OBD H36 H37 H38 CONECT CBM 3 CBP CAP CAL CONECT CAP 3 CBM CBL H39 CONECT CAL 3 CBM CAJ H40 CONECT CAJ 3 CAL CAK H41 CONECT CAK 3 CAJ CBL H42 CONECT CBL 3 CAP CAK OBE CONECT OBE 2 CBL CAW CONECT CAW 4 OBE CBG H43 H44 CONECT CBG 3 CAW OAH OAD CONECT OAH 1 CBG CONECT OAD 2 CBG H45 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAQ CONECT H5 1 CAQ CONECT H6 1 CBQ CONECT H7 1 CAX CONECT H8 1 CAX CONECT H9 1 CAS CONECT H10 1 CAS CONECT H11 1 CAU CONECT H12 1 CAU CONECT H13 1 CBB CONECT H14 1 CBB CONECT H15 1 OAI CONECT H16 1 CBA CONECT H17 1 CBA CONECT H18 1 CAT CONECT H19 1 CAT CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CB CONECT H23 1 CB CONECT H24 1 CA CONECT H25 1 CBP CONECT H26 1 CAZ CONECT H27 1 CAZ CONECT H28 1 CAV CONECT H29 1 CAV CONECT H30 1 CAO CONECT H31 1 CAM CONECT H32 1 CAN CONECT H33 1 CAB CONECT H34 1 CAB CONECT H35 1 CAB CONECT H36 1 CAC CONECT H37 1 CAC CONECT H38 1 CAC CONECT H39 1 CAP CONECT H40 1 CAL CONECT H41 1 CAJ CONECT H42 1 CAK CONECT H43 1 CAW CONECT H44 1 CAW CONECT H45 1 OAD END HET 0MC 91 HETNAM 0MC {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)- HETNAM 2 0MC 2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl] HETNAM 3 0MC carbonyl}oxy)propyl]phenoxy}acetic acid FORMUL 0MC C35 H45 N1 O10 RESIDUE 0MD 91 CONECT CAA 4 CAQ H1 H2 H3 CONECT CAQ 4 CAA CBQ H4 H5 CONECT CBQ 4 CAQ CAX CBT H6 CONECT CAX 4 CBQ CAS H7 H8 CONECT CAS 4 CAX CAU H9 H10 CONECT CAU 4 CAS CBB H11 H12 CONECT CBB 4 CAU CBT H13 H14 CONECT CBT 4 CBQ CBB OAI CBJ CONECT OAI 2 CBT H15 CONECT CBJ 3 CBT OAG CBI CONECT OAG 1 CBJ CONECT CBI 3 CBJ OAF N CONECT OAF 1 CBI CONECT N 3 CBI CBA CA CONECT CBA 4 N CAT H16 H17 CONECT CAT 4 CBA CAR H18 H19 CONECT CAR 4 CAT CB H20 H21 CONECT CB 4 CAR CA H22 H23 CONECT CA 4 N CB C H24 CONECT C 3 CA O OBF CONECT O 1 C CONECT OBF 2 C CBP CONECT CBP 4 OBF CAZ CBM H25 CONECT CAZ 4 CBP CAV H26 H27 CONECT CAV 4 CAZ CBK H28 H29 CONECT CBK 3 CAV CAO CAM CONECT CAO 3 CBK CBO H30 CONECT CAM 3 CBK CAN H31 CONECT CAN 3 CAM CBN H32 CONECT CBN 3 CAN OBC CBO CONECT OBC 2 CBN CAB CONECT CAB 4 OBC H33 H34 H35 CONECT CBO 3 CAO CBN OBD CONECT OBD 2 CBO CAC CONECT CAC 4 OBD H36 H37 H38 CONECT CBM 3 CBP CAP CAL CONECT CAP 3 CBM CBL H39 CONECT CAL 3 CBM CAJ H40 CONECT CAJ 3 CAL CAK H41 CONECT CAK 3 CAJ CBL H42 CONECT CBL 3 CAP CAK OBE CONECT OBE 2 CBL CAW CONECT CAW 4 OBE CBG H43 H44 CONECT CBG 3 CAW OAH OAD CONECT OAH 1 CBG CONECT OAD 2 CBG H45 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAQ CONECT H5 1 CAQ CONECT H6 1 CBQ CONECT H7 1 CAX CONECT H8 1 CAX CONECT H9 1 CAS CONECT H10 1 CAS CONECT H11 1 CAU CONECT H12 1 CAU CONECT H13 1 CBB CONECT H14 1 CBB CONECT H15 1 OAI CONECT H16 1 CBA CONECT H17 1 CBA CONECT H18 1 CAT CONECT H19 1 CAT CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CB CONECT H23 1 CB CONECT H24 1 CA CONECT H25 1 CBP CONECT H26 1 CAZ CONECT H27 1 CAZ CONECT H28 1 CAV CONECT H29 1 CAV CONECT H30 1 CAO CONECT H31 1 CAM CONECT H32 1 CAN CONECT H33 1 CAB CONECT H34 1 CAB CONECT H35 1 CAB CONECT H36 1 CAC CONECT H37 1 CAC CONECT H38 1 CAC CONECT H39 1 CAP CONECT H40 1 CAL CONECT H41 1 CAJ CONECT H42 1 CAK CONECT H43 1 CAW CONECT H44 1 CAW CONECT H45 1 OAD END HET 0MD 91 HETNAM 0MD {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)- HETNAM 2 0MD 2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl] HETNAM 3 0MD carbonyl}oxy)propyl]phenoxy}acetic acid FORMUL 0MD C35 H45 N1 O10 RESIDUE 0ME 46 CONECT C1 3 C2 C4 C8 CONECT C2 3 C1 O3 C7 CONECT O3 2 C2 C10 CONECT C4 4 C1 C9 C15 H1 CONECT C5 3 C6 C8 H2 CONECT C6 3 C5 C7 H3 CONECT C7 3 C2 C6 H4 CONECT C8 3 C1 C5 H5 CONECT C9 3 C4 C10 C14 CONECT C10 3 O3 C9 C11 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C9 C13 H9 CONECT C15 4 C4 N16 H10 H11 CONECT N16 3 C15 C17 H12 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 C24 H13 CONECT C20 4 C19 C21 H14 H15 CONECT C21 4 C20 C22 H16 H17 CONECT C22 4 C21 N23 H18 H19 CONECT N23 3 C22 C24 H20 CONECT C24 4 C19 N23 H22 H23 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 N16 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 N23 CONECT H22 1 C24 CONECT H23 1 C24 END HET 0ME 46 HETNAM 0ME (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide FORMUL 0ME C20 H22 N2 O2 RESIDUE 0MF 64 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C6 C9 H3 CONECT C4 3 C1 C10 H4 CONECT C5 3 C2 C15 H5 CONECT C6 3 C3 C18 H6 CONECT C7 3 C12 C13 H7 CONECT C8 3 C14 C16 H8 CONECT C9 3 C3 O37 H9 CONECT C10 3 C4 C15 C17 CONECT C11 3 C17 C19 C20 CONECT C12 3 C7 C16 N29 CONECT C13 3 C7 C14 N31 CONECT C14 3 C8 C13 N32 CONECT C15 3 C5 C10 O39 CONECT C16 3 C8 C12 CL4 CONECT C17 3 C10 C11 N28 CONECT C18 3 C6 C21 O37 CONECT C19 3 C11 C26 O38 CONECT C20 3 C11 N30 O34 CONECT C21 3 C18 N31 O35 CONECT C22 4 C24 N29 H10 H11 CONECT C23 4 C25 N29 H12 H13 CONECT C24 4 C22 N30 H14 H15 CONECT C25 4 C23 N30 H16 H17 CONECT C26 4 C19 H18 H19 H20 CONECT C27 4 O39 H21 H22 H23 CONECT N28 2 C17 O38 CONECT N29 3 C12 C22 C23 CONECT N30 3 C20 C24 C25 CONECT N31 3 C13 C21 H24 CONECT N32 3 C14 O33 O36 CONECT O33 1 N32 CONECT O34 1 C20 CONECT O35 1 C21 CONECT O36 1 N32 CONECT O37 2 C9 C18 CONECT O38 2 C19 N28 CONECT O39 2 C15 C27 CONECT CL4 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 N31 END HET 0MF 64 HETNAM 0MF N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2- HETNAM 2 0MF oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]fur HETNAM 3 0MF an-2-carboxamide FORMUL 0MF C27 H24 Cl1 N5 O7 RESIDUE 0MG 29 CONECT N 3 CA H H2 CONECT CA 4 N C2 C3 H1 CONECT C2 3 CA O1 C CONECT O1 1 C2 CONECT C3 4 CA C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C4 N2 H7 H8 CONECT N2 3 C5 C6 H9 CONECT C6 3 N2 N3 N4 CONECT N3 3 C6 H10 H11 CONECT N4 3 C6 H12 H13 CONECT C 3 C2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 CA CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 N2 CONECT H10 1 N3 CONECT H11 1 N3 CONECT H12 1 N4 CONECT H13 1 N4 CONECT HXT 1 OXT CONECT H2 1 N END HET 0MG 29 HETNAM 0MG amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methani HETNAM 2 0MG minium FORMUL 0MG C7 H15 N4 O3 1+ RESIDUE 0MH 64 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C6 C9 H3 CONECT C4 3 C1 C10 H4 CONECT C5 3 C2 C15 H5 CONECT C6 3 C3 C18 H6 CONECT C7 3 C12 C13 H7 CONECT C8 3 C14 C16 H8 CONECT C9 3 C3 S39 H9 CONECT C10 3 C4 C15 C17 CONECT C11 3 C17 C19 C20 CONECT C12 3 C7 C16 N29 CONECT C13 3 C7 C14 N31 CONECT C14 3 C8 C13 N32 CONECT C15 3 C5 C10 O38 CONECT C16 3 C8 C12 CL4 CONECT C17 3 C10 C11 N28 CONECT C18 3 C6 C21 S39 CONECT C19 3 C11 C26 O37 CONECT C20 3 C11 N30 O34 CONECT C21 3 C18 N31 O35 CONECT C22 4 C24 N29 H10 H11 CONECT C23 4 C25 N29 H12 H13 CONECT C24 4 C22 N30 H14 H15 CONECT C25 4 C23 N30 H16 H17 CONECT C26 4 C19 H18 H19 H20 CONECT C27 4 O38 H21 H22 H23 CONECT N28 2 C17 O37 CONECT N29 3 C12 C22 C23 CONECT N30 3 C20 C24 C25 CONECT N31 3 C13 C21 H24 CONECT N32 3 C14 O33 O36 CONECT O33 1 N32 CONECT O34 1 C20 CONECT O35 1 C21 CONECT O36 1 N32 CONECT O37 2 C19 N28 CONECT O38 2 C15 C27 CONECT S39 2 C9 C18 CONECT CL4 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 N31 END HET 0MH 64 HETNAM 0MH N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2- HETNAM 2 0MH oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]thi HETNAM 3 0MH ophene-2-carboxamide FORMUL 0MH C27 H24 Cl1 N5 O6 S1 RESIDUE 0MJ 64 CONECT C1 4 C3 C4 C7 H1 CONECT O2 2 C5 C6 CONECT C3 3 C1 C5 C9 CONECT C4 3 C1 C6 C8 CONECT C5 3 O2 C3 C10 CONECT C6 3 O2 C4 C11 CONECT C7 4 C1 N16 H2 H3 CONECT C8 3 C4 C13 H4 CONECT C9 3 C3 C12 H5 CONECT C10 3 C5 C14 H6 CONECT C11 3 C6 C15 H7 CONECT C12 3 C9 C14 H8 CONECT C13 3 C8 C15 H9 CONECT C14 3 C10 C12 H10 CONECT C15 3 C11 C13 H11 CONECT N16 3 C7 C17 H12 CONECT C17 3 N16 C18 O24 CONECT C18 4 C17 C19 C23 H13 CONECT C19 4 C18 C22 H14 H15 CONECT C20 4 N21 C22 H16 H17 CONECT N21 3 C20 C23 H18 CONECT C22 4 C19 C20 N25 H20 CONECT C23 4 C18 N21 H21 H22 CONECT O24 1 C17 CONECT N25 3 C22 S26 H23 CONECT S26 4 N25 O27 O28 C29 CONECT O27 1 S26 CONECT O28 1 S26 CONECT C29 3 S26 C30 C34 CONECT C30 3 C29 C33 H24 CONECT C31 3 C32 C33 C35 CONECT C32 3 C31 C34 H25 CONECT C33 3 C30 C31 H26 CONECT C34 3 C29 C32 H27 CONECT C35 4 C31 H28 H29 H30 CONECT H1 1 C1 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 N16 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 N21 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 N25 CONECT H24 1 C30 CONECT H25 1 C32 CONECT H26 1 C33 CONECT H27 1 C34 CONECT H28 1 C35 CONECT H29 1 C35 CONECT H30 1 C35 END HET 0MJ 64 HETNAM 0MJ (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanth HETNAM 2 0MJ en-9-ylmethyl)piperidine-3-carboxamide FORMUL 0MJ C27 H29 N3 O4 S1 RESIDUE 0MK 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H5 H6 CONECT O1 2 C1 H7 CONECT O2 2 C2 H8 CONECT O3 2 C3 H9 CONECT O4 2 C4 H10 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 O1 CONECT H8 1 O2 CONECT H9 1 O3 CONECT H10 1 O4 END HET 0MK 20 HETNAM 0MK L-ribopyranose FORMUL 0MK C5 H10 O5 RESIDUE 0ML 31 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H1 CONECT C2 4 C1 O1 C4 H14 CONECT O1 2 C2 H15 CONECT C3 4 C1 H3 H4 H5 CONECT C4 3 C2 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 C5 H6 CONECT C5 4 N2 C6 H7 H8 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H9 CONECT C8 3 C7 C9 H10 CONECT C9 3 C8 I1 C10 CONECT I1 1 C9 CONECT C10 3 C9 C11 H11 CONECT C11 3 C6 C10 H12 CONECT H 1 N CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 N2 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H2 1 N CONECT H14 1 C2 CONECT H15 1 O1 END HET 0ML 31 HETNAM 0ML (2S,3S)-3-amino-2-hydroxy-N-(4-iodobenzyl)butanamide FORMUL 0ML C11 H15 I1 N2 O2 RESIDUE 0MM 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C7 H2 CONECT C3 3 C4 C9 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C10 C11 H5 CONECT C6 3 C1 N21 H6 CONECT C7 3 C2 C12 C14 CONECT C8 3 C12 C13 C15 CONECT C9 3 C3 C11 N23 CONECT C10 3 C4 C5 N25 CONECT C11 3 C5 C9 CL30 CONECT C12 3 C7 C8 N22 CONECT C13 3 C8 C20 O29 CONECT C14 3 C7 N21 CL31 CONECT C15 3 C8 N24 O27 CONECT C16 4 C18 N23 H16 H16A CONECT C17 4 C19 N23 H17 H17A CONECT C18 4 C16 N24 H18 H18A CONECT C19 4 C17 N24 H19 H19A CONECT C20 4 C13 H20 H20A H20B CONECT N21 2 C6 C14 CONECT N22 2 C12 O29 CONECT N23 3 C9 C16 C17 CONECT N24 3 C15 C18 C19 CONECT N25 3 C10 O26 O28 CONECT O26 1 N25 CONECT O27 1 C15 CONECT O28 1 N25 CONECT O29 2 C13 N22 CONECT CL30 1 C11 CONECT CL31 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET 0MM 48 HETNAM 0MM [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chlorop HETNAM 2 0MM yridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone FORMUL 0MM C20 H17 Cl2 N5 O4 RESIDUE 0MN 46 CONECT O3 1 C8 CONECT C8 3 O3 C7 N1 CONECT C7 4 C8 O2 H1 H2 CONECT O2 2 C7 C6 CONECT C6 3 O2 C5 C22 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H5 CONECT C22 3 C6 C2 H6 CONECT C2 3 C3 C22 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H7 H8 H9 CONECT N1 3 C8 C9 H10 CONECT C9 3 N1 C14 C10 CONECT C14 3 C9 C13 H11 CONECT C13 3 C14 C12 H12 CONECT C12 3 C13 C11 C15 CONECT C11 3 C12 C10 H13 CONECT C10 3 C9 C11 H14 CONECT C15 3 C12 S N2 CONECT S 2 C15 C21 CONECT C21 3 S C16 C20 CONECT C16 3 C21 N2 C17 CONECT N2 2 C15 C16 CONECT C20 3 C21 C19 H15 CONECT C19 3 C20 C18 H16 CONECT C18 3 C19 C17 H17 CONECT C17 3 C16 C18 H18 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 C3 CONECT H6 1 C22 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 N1 CONECT H11 1 C14 CONECT H12 1 C13 CONECT H13 1 C11 CONECT H14 1 C10 CONECT H15 1 C20 CONECT H16 1 C19 CONECT H17 1 C18 CONECT H18 1 C17 END HET 0MN 46 HETNAM 0MN N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy HETNAM 2 0MN )acetamide FORMUL 0MN C22 H18 N2 O3 S1 RESIDUE 0MO 42 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C13 C14 H41 CONECT O1 2 C4 C5 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C12 C14 HN2 CONECT O2 2 C6 C7 CONECT C3 4 C2 C4 H3 H3A CONECT O3 1 C14 CONECT C4 4 O1 C3 H4 H4A CONECT C5 3 O1 C6 C15 CONECT C6 3 O2 C5 C8 CONECT C7 4 O2 H7 H7A H7B CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C15 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 N2 C11 C13 H12 CONECT C13 4 N1 C12 H13 H22 CONECT C14 3 N1 N2 O3 CONECT C15 3 C5 C10 H15 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H41 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H22 1 C13 END HET 0MO 42 HETSYN 0MO 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone HETNAM 0MO (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one FORMUL 0MO C15 H22 N2 O3 RESIDUE 0MP 73 CONECT C2 4 C3 C1 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C1 H5 H6 CONECT C1 4 C2 C4 C13 O12 CONECT C13 4 C1 C11 H7 H8 CONECT O12 2 C1 C5 CONECT C5 3 O12 N10 C6 CONECT N10 2 C5 C9 CONECT C9 3 N10 C8 H9 CONECT C8 3 C9 C14 C7 CONECT C14 4 C8 C15 H10 H11 CONECT C15 4 C14 C17 C18 C16 CONECT C17 4 C15 H12 H13 H14 CONECT C18 4 C15 H15 H16 H17 CONECT C16 4 C15 H18 H19 H20 CONECT C7 3 C8 C6 H21 CONECT C6 3 C5 C7 C11 CONECT C11 4 C13 C6 N29 H22 CONECT N29 3 C11 C28 H23 CONECT C28 4 N29 C26 H25 H26 CONECT C26 4 C28 O30 C25 H27 CONECT O30 2 C26 H28 CONECT C25 4 C26 N27 C31 H29 CONECT N27 3 C25 C33 H30 CONECT C33 3 N27 C35 O34 CONECT C35 4 C33 H31 H32 H33 CONECT O34 1 C33 CONECT C31 4 C25 C19 H34 H35 CONECT C19 3 C31 C20 C24 CONECT C20 3 C19 C21 H36 CONECT C21 3 C20 C22 H37 CONECT C22 3 C21 F32 C23 CONECT F32 1 C22 CONECT C23 3 C22 C24 H38 CONECT C24 3 C19 C23 H39 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C9 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C7 CONECT H22 1 C11 CONECT H23 1 N29 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C26 CONECT H28 1 O30 CONECT H29 1 C25 CONECT H30 1 N27 CONECT H31 1 C35 CONECT H32 1 C35 CONECT H33 1 C35 CONECT H34 1 C31 CONECT H35 1 C31 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C23 CONECT H39 1 C24 END HET 0MP 73 HETNAM 0MP N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopenty HETNAM 2 0MP l-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyri HETNAM 3 0MP din]-4'-yl)amino)butan-2-yl)acetamide FORMUL 0MP C28 H38 F1 N3 O3 RESIDUE 0MQ 36 CONECT O6 2 P2 H1 CONECT P2 4 O6 O4 O5 C1 CONECT O4 2 P2 H2 CONECT O5 1 P2 CONECT C1 4 P2 P1 C2 H3 CONECT P1 4 C1 O3 O2 O1 CONECT O3 1 P1 CONECT O2 2 P1 H4 CONECT O1 2 P1 H5 CONECT C2 4 C1 N1 H6 H7 CONECT N1 3 C2 C3 H8 CONECT C3 4 N1 C4 C8 H10 CONECT C4 4 C3 C5 H11 H12 CONECT C5 4 C4 C6 H13 H14 CONECT C6 4 C5 C7 H15 H16 CONECT C7 4 C6 C8 H17 H18 CONECT C8 4 C3 C7 H19 H20 CONECT H1 1 O6 CONECT H2 1 O4 CONECT H3 1 C1 CONECT H4 1 O2 CONECT H5 1 O1 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 N1 CONECT H10 1 C3 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H19 1 C8 CONECT H20 1 C8 END HET 0MQ 36 HETNAM 0MQ [2-(cyclohexylamino)ethane-1,1-diyl]bisphosphonic acid FORMUL 0MQ C8 H19 N1 O6 P2 RESIDUE 0MR 66 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C4 C7 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C1 C11 H5 CONECT C6 3 C2 C16 H6 CONECT C7 3 C3 C19 H7 CONECT C8 3 C13 C14 H8 CONECT C9 3 C15 C17 H9 CONECT C10 3 C4 N29 H10 CONECT C11 3 C5 C16 C18 CONECT C12 3 C18 C20 C21 CONECT C13 3 C8 C17 N31 CONECT C14 3 C8 C15 N33 CONECT C15 3 C9 C14 N34 CONECT C16 3 C6 C11 O40 CONECT C17 3 C9 C13 CL4 CONECT C18 3 C11 C12 N30 CONECT C19 3 C7 C22 N29 CONECT C20 3 C12 C27 O39 CONECT C21 3 C12 N32 O36 CONECT C22 3 C19 N33 O37 CONECT C23 4 C25 N31 H11 H12 CONECT C24 4 C26 N31 H13 H14 CONECT C25 4 C23 N32 H15 H16 CONECT C26 4 C24 N32 H17 H18 CONECT C27 4 C20 H19 H20 H21 CONECT C28 4 O40 H22 H23 H24 CONECT N29 2 C10 C19 CONECT N30 2 C18 O39 CONECT N31 3 C13 C23 C24 CONECT N32 3 C21 C25 C26 CONECT N33 3 C14 C22 H25 CONECT N34 3 C15 O35 O38 CONECT O35 1 N34 CONECT O36 1 C21 CONECT O37 1 C22 CONECT O38 1 N34 CONECT O39 2 C20 N30 CONECT O40 2 C16 C28 CONECT CL4 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 N33 END HET 0MR 66 HETNAM 0MR N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2- HETNAM 2 0MR oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyr HETNAM 3 0MR idine-2-carboxamide FORMUL 0MR C28 H25 Cl1 N6 O6 RESIDUE 0MS 49 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C10 H4 CONECT C5 3 C9 C11 H5 CONECT C6 3 C11 N22 H6 CONECT C7 3 C3 C10 C12 CONECT C8 3 C12 C13 C15 CONECT C9 3 C5 C14 C20 CONECT C10 3 C4 C7 CL2 CONECT C11 3 C5 C6 BR2 CONECT C12 3 C7 C8 N23 CONECT C13 3 C8 C21 O27 CONECT C14 3 C9 N22 N24 CONECT C15 3 C8 N25 O26 CONECT C16 4 C18 N24 H7 H8 CONECT C17 4 C19 N24 H9 H10 CONECT C18 4 C16 N25 H11 H12 CONECT C19 4 C17 N25 H13 H14 CONECT C20 4 C9 H15 H16 H17 CONECT C21 4 C13 H18 H19 H20 CONECT N22 2 C6 C14 CONECT N23 2 C12 O27 CONECT N24 3 C14 C16 C17 CONECT N25 3 C15 C18 C19 CONECT O26 1 C15 CONECT O27 2 C13 N23 CONECT CL2 1 C10 CONECT BR2 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 END HET 0MS 49 HETNAM 0MS [4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3 HETNAM 2 0MS -(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone FORMUL 0MS C21 H20 Br1 Cl1 N4 O2 RESIDUE 0MT 49 CONECT CAO 3 CAI CAZ H1 CONECT CAI 3 CAO CAW H2 CONECT CAW 3 CAI CAU CAJ CONECT CAU 3 CAW OAD OAA CONECT OAD 2 CAU H3 CONECT OAA 1 CAU CONECT CAJ 3 CAW CAP H4 CONECT CAP 3 CAJ CAZ H5 CONECT CAZ 3 CAO CAP NBF CONECT NBF 3 CAZ CAV CBE CONECT CAV 3 NBF OAB CBC CONECT OAB 1 CAV CONECT CBC 3 CAV NAT CBD CONECT NAT 3 CBC NAS H6 CONECT NAS 2 NAT CBB CONECT CBB 3 NAS CAX CBD CONECT CAX 3 CBB CAK CAL CONECT CAK 3 CAX CAG H7 CONECT CAG 3 CAK CAF H8 CONECT CAF 3 CAG CAH H9 CONECT CAH 3 CAF CAL H10 CONECT CAL 3 CAX CAH H11 CONECT CBD 3 CBC CBB CBE CONECT CBE 4 NBF CBD CAY H12 CONECT CAY 3 CBE CAM CAN CONECT CAM 3 CAY CAQ H13 CONECT CAQ 3 CAM CBA H14 CONECT CBA 3 CAQ NBG CAR CONECT NBG 3 CBA OAE OAC CONECT OAE 1 NBG CONECT OAC 1 NBG CONECT CAR 3 CBA CAN H15 CONECT CAN 3 CAY CAR H16 CONECT H1 1 CAO CONECT H2 1 CAI CONECT H3 1 OAD CONECT H4 1 CAJ CONECT H5 1 CAP CONECT H6 1 NAT CONECT H7 1 CAK CONECT H8 1 CAG CONECT H9 1 CAF CONECT H10 1 CAH CONECT H11 1 CAL CONECT H12 1 CBE CONECT H13 1 CAM CONECT H14 1 CAQ CONECT H15 1 CAR CONECT H16 1 CAN END HET 0MT 49 HETNAM 0MT 4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4- HETNAM 2 0MT dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid FORMUL 0MT C24 H16 N4 O5 RESIDUE 0MV 38 CONECT O 1 C CONECT C 3 O NAM CA CONECT NAM 3 C CAS H1 CONECT CAS 3 NAM CAG CAT CONECT CAG 3 CAS CAC H2 CONECT CAC 3 CAG CAD H3 CONECT CAD 3 CAC CAH H4 CONECT CAH 3 CAD CAT H5 CONECT CAT 3 CAS CAH CAP CONECT CAP 3 CAT OAA N CONECT OAA 1 CAP CONECT N 3 CAP CA H6 CONECT CA 4 C N CB H7 CONECT CB 4 CA CG H8 H9 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 H10 CONECT CZ3 3 CE3 CH2 H11 CONECT CH2 3 CZ3 CZ2 H12 CONECT CZ2 3 CH2 CE2 H13 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 H14 CONECT CD1 3 CG NE1 H15 CONECT H1 1 NAM CONECT H2 1 CAG CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAH CONECT H6 1 N CONECT H7 1 CA CONECT H8 1 CB CONECT H9 1 CB CONECT H10 1 CE3 CONECT H11 1 CZ3 CONECT H12 1 CH2 CONECT H13 1 CZ2 CONECT H14 1 NE1 CONECT H15 1 CD1 END HET 0MV 38 HETNAM 0MV (3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodi HETNAM 2 0MV azepine-2,5-dione FORMUL 0MV C18 H15 N3 O2 RESIDUE 0MW 38 CONECT O1 1 P1 CONECT P1 4 O1 O2 O3 C9 CONECT O2 2 P1 H1 CONECT O3 2 P1 H2 CONECT C9 4 P1 P2 C8 H3 CONECT P2 4 C9 O5 O4 O6 CONECT O5 2 P2 H4 CONECT O4 1 P2 CONECT O6 2 P2 H5 CONECT C8 4 C9 N1 H6 H7 CONECT N1 3 C8 C7 H8 CONECT C7 4 N1 C6 H10 H11 CONECT C6 4 C7 C5 H12 H13 CONECT C5 4 C6 C4 H14 H15 CONECT C4 4 C5 C3 H16 H17 CONECT C3 4 C4 C2 H18 H19 CONECT C2 4 C3 H20 H21 H22 CONECT H1 1 O2 CONECT H2 1 O3 CONECT H3 1 C9 CONECT H4 1 O5 CONECT H5 1 O6 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N1 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 C2 END HET 0MW 38 HETNAM 0MW [2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid) FORMUL 0MW C8 H21 N1 O6 P2 RESIDUE 0MX 51 CONECT C1 3 C2 C4 C8 CONECT N1 3 N2 C6 HN1 CONECT O1 1 S1 CONECT S1 4 O1 O2 N4 C14 CONECT CL1 1 C18 CONECT C2 3 C1 C3 H2 CONECT N2 2 N1 C7 CONECT O2 1 S1 CONECT C3 3 C2 C6 H3 CONECT N3 3 C7 C20 HN3 CONECT O3 1 C20 CONECT C4 3 C1 C5 H4 CONECT N4 3 S1 C11 HN4 CONECT O4 2 C21 C22 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C3 C5 CONECT C7 3 N2 N3 C5 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 N4 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 S1 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 CL1 C17 C19 CONECT C19 3 C14 C18 H19 CONECT C20 3 N3 O3 C21 CONECT C21 3 O4 C20 C24 CONECT C22 3 O4 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C21 C23 H24 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET 0MX 51 HETNAM 0MX N-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-ind HETNAM 2 0MX azol-3-yl]furan-2-carboxamide FORMUL 0MX C24 H17 Cl1 N4 O4 S1 RESIDUE 0MY 42 CONECT O2 1 S1 CONECT S1 4 O2 O1 C14 N4 CONECT O1 1 S1 CONECT C14 3 S1 C17 C15 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 CL1 C19 CONECT CL1 1 C18 CONECT C19 3 C18 C16 H19 CONECT C16 3 C19 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N4 3 S1 C11 HN4 CONECT C11 3 N4 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 C1 CONECT C1 3 C8 C4 C2 CONECT C4 3 C1 C6 H4 CONECT C6 3 C4 C5 C7 CONECT C5 3 C6 N3 N2 CONECT N3 3 C5 HN3 HN3A CONECT N2 2 C5 N1 CONECT C7 3 C6 N1 C3 CONECT N1 3 N2 C7 HN1 CONECT C3 3 C7 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HN4 1 N4 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H4 1 C4 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H2 1 C2 END HET 0MY 42 HETNAM 0MY N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesu HETNAM 2 0MY lfonamide FORMUL 0MY C19 H15 Cl1 N4 O2 S1 RESIDUE 0MZ 45 CONECT F28 1 C27 CONECT C27 4 F28 F30 F29 C25 CONECT F30 1 C27 CONECT F29 1 C27 CONECT C25 3 C27 C26 C24 CONECT C26 3 C25 C21 H26 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C26 C22 N18 CONECT N18 3 C21 C17 H1 CONECT C17 3 N18 O19 C16 CONECT O19 1 C17 CONECT C16 4 C17 C13 H161 H162 CONECT C13 4 C16 C14 S12 H13 CONECT C14 3 C13 O20 N15 CONECT O20 2 C14 HO20 CONECT N15 2 C14 C11 CONECT C11 3 N15 S12 N10 CONECT S12 2 C13 C11 CONECT N10 2 C11 N9 CONECT N9 2 N10 C8 CONECT C8 3 N9 C6 H8 CONECT C6 3 C8 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 HO1 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H1 1 N18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H13 1 C13 CONECT HO20 1 O20 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO1 1 O1 END HET 0MZ 45 HETNAM 0MZ 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydr HETNAM 2 0MZ azinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(triflu HETNAM 3 0MZ oromethyl)phenyl]acetamide FORMUL 0MZ C19 H15 F3 N4 O3 S1 RESIDUE 0N0 80 CONECT C1 4 C2 N6 H1 H2 CONECT C2 4 C1 C3 N7 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 C5 C8 H6 CONECT C5 4 C4 N6 H7 H8 CONECT N6 3 C1 C5 H9 CONECT N7 3 C2 S9 H11 CONECT C8 3 C4 O19 N20 CONECT S9 4 N7 C10 O11 O12 CONECT C10 3 S9 C13 C17 CONECT O11 1 S9 CONECT O12 1 S9 CONECT C13 3 C10 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H14 CONECT C17 3 C10 C16 H15 CONECT C18 4 C15 H16 H17 H18 CONECT O19 1 C8 CONECT N20 3 C8 C21 H19 CONECT C21 4 N20 C22 H20 H21 CONECT C22 4 C21 C24 C31 C36 CONECT O23 2 C25 C30 CONECT C24 3 C22 C25 C29 CONECT C25 3 O23 C24 C26 CONECT C26 3 C25 C27 H22 CONECT C27 3 C26 C28 H23 CONECT C28 3 C27 C29 H24 CONECT C29 3 C24 C28 H25 CONECT C30 3 O23 C31 C35 CONECT C31 3 C22 C30 C32 CONECT C32 3 C31 C33 H26 CONECT C33 3 C32 C34 H27 CONECT C34 3 C33 C35 H28 CONECT C35 3 C30 C34 H29 CONECT C36 4 C22 C37 H30 H31 CONECT C37 4 C36 C38 H32 H33 CONECT C38 4 C37 C39 H34 H35 CONECT C39 4 C38 O40 H36 H37 CONECT O40 2 C39 C41 CONECT C41 4 O40 H38 H39 H40 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 N6 CONECT H11 1 N7 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 N20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C34 CONECT H29 1 C35 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C38 CONECT H35 1 C38 CONECT H36 1 C39 CONECT H37 1 C39 CONECT H38 1 C41 CONECT H39 1 C41 CONECT H40 1 C41 END HET 0N0 80 HETNAM 0N0 (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}- HETNAM 2 0N0 5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxa HETNAM 3 0N0 mide FORMUL 0N0 C32 H39 N3 O5 S1 RESIDUE 0N1 82 CONECT C12 3 C17 C11 C13 CONECT C6 3 C1 C5 H1 CONECT C1 3 C6 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 C3 H3 CONECT C3 3 C2 C4 C25 CONECT C8 3 C5 N10 O9 CONECT C17 3 C12 C16 H4 CONECT C18 4 C19 C11 H5 H6 CONECT C19 3 C18 C20 H7 CONECT C37 3 C36 C32 H8 CONECT C38 4 C39 C40 C36 H9 CONECT C39 4 C38 H10 H11 H12 CONECT C40 4 C38 H13 H14 H15 CONECT C41 4 C23 O22 H16 H17 CONECT C35 3 C36 C34 H18 CONECT C36 3 C37 C38 C35 CONECT C33 3 C32 C34 H19 CONECT C25 3 C3 O26 N24 CONECT C27 4 C29 C23 O28 H20 CONECT C29 4 C27 N30 H21 H22 CONECT C31 4 C32 N30 H23 H24 CONECT C32 3 C37 C33 C31 CONECT O26 1 C25 CONECT N24 3 C25 C23 H25 CONECT C23 4 C41 C27 N24 H26 CONECT N30 3 C29 C31 H27 CONECT C34 3 C35 C33 H29 CONECT O28 2 C27 H30 CONECT O22 2 C41 C21 CONECT C21 4 O22 C20 H31 H32 CONECT C20 3 C19 C21 H33 CONECT C11 4 C12 C18 N10 H34 CONECT C16 3 C17 C15 H35 CONECT C15 3 C16 C14 H36 CONECT C14 3 C15 C13 H37 CONECT C13 3 C12 C14 H38 CONECT N10 3 C8 C11 H39 CONECT O9 1 C8 CONECT C7 4 C1 H40 H41 H42 CONECT H1 1 C6 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C17 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C37 CONECT H9 1 C38 CONECT H10 1 C39 CONECT H11 1 C39 CONECT H12 1 C39 CONECT H13 1 C40 CONECT H14 1 C40 CONECT H15 1 C40 CONECT H16 1 C41 CONECT H17 1 C41 CONECT H18 1 C35 CONECT H19 1 C33 CONECT H20 1 C27 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 N24 CONECT H26 1 C23 CONECT H27 1 N30 CONECT H29 1 C34 CONECT H30 1 O28 CONECT H31 1 C21 CONECT H32 1 C21 CONECT H33 1 C20 CONECT H34 1 C11 CONECT H35 1 C16 CONECT H36 1 C15 CONECT H37 1 C14 CONECT H38 1 C13 CONECT H39 1 N10 CONECT H40 1 C7 CONECT H41 1 C7 CONECT H42 1 C7 END HET 0N1 82 HETNAM 0N1 (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl HETNAM 2 0N1 ]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyc HETNAM 3 0N1 lo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione FORMUL 0N1 C34 H41 N3 O4 RESIDUE 0N2 61 CONECT O41 1 C41 CONECT C41 3 O41 C51 N31 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 H1 H2 H3 CONECT C61 3 C51 N11 H4 CONECT N31 3 C41 C21 H5 CONECT C21 3 N31 O21 N11 CONECT O21 1 C21 CONECT N11 3 C61 C21 C1X CONECT C1X 4 N11 O4X C2X H6 CONECT O4X 2 C1X C4X CONECT C2X 4 C1X C3X H7 H8 CONECT C3X 4 C2X O3X C4X H9 CONECT O3X 2 C3X H10 CONECT C4X 4 O4X C3X C5X H11 CONECT C5X 4 C4X O5X H12 H13 CONECT O5X 2 C5X P CONECT P 4 O5X O1P O2P OPP CONECT O1P 2 P H14 CONECT O2P 1 P CONECT OPP 2 P P2 CONECT P2 4 OPP O3P O4P O1 CONECT O3P 1 P2 CONECT O4P 2 P2 H15 CONECT O1 2 P2 C1 CONECT C1 4 O1 C2 O5 H16 CONECT C2 4 C1 C3 H17 H18 CONECT C3 4 C2 N3 C4 H19 CONECT N3 3 C3 H20 H21 CONECT C4 4 C3 O4 C5 H23 CONECT O4 2 C4 H24 CONECT C5 4 C4 O5 C6 H25 CONECT O5 2 C1 C5 CONECT C6 4 C5 H26 H27 H28 CONECT H1 1 C5A CONECT H2 1 C5A CONECT H3 1 C5A CONECT H4 1 C61 CONECT H5 1 N31 CONECT H6 1 C1X CONECT H7 1 C2X CONECT H8 1 C2X CONECT H9 1 C3X CONECT H10 1 O3X CONECT H11 1 C4X CONECT H12 1 C5X CONECT H13 1 C5X CONECT H14 1 O1P CONECT H15 1 O4P CONECT H16 1 C1 CONECT H17 1 C2 CONECT H18 1 C2 CONECT H19 1 C3 CONECT H20 1 N3 CONECT H21 1 N3 CONECT H23 1 C4 CONECT H24 1 O4 CONECT H25 1 C5 CONECT H26 1 C6 CONECT H27 1 C6 CONECT H28 1 C6 END HET 0N2 61 HETNAM 0N2 (2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyltetrahydro-2H-p HETNAM 2 0N2 yran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3 HETNAM 3 0N2 ,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methy HETNAM 4 0N2 l dihydrogen diphosphate FORMUL 0N2 C16 H27 N3 O13 P2 RESIDUE 0N3 30 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H4 CONECT N07 3 C06 S08 H5 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 4 S08 C12 H6 H7 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 C14 H8 CONECT C14 3 C13 C15 H9 CONECT C15 3 C14 C16 H10 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 O18 O19 CONECT O18 2 C17 H11 CONECT O19 1 C17 CONECT C20 3 C12 C16 H12 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 O18 CONECT H12 1 C20 END HET 0N3 30 HETNAM 0N3 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic HETNAM 2 0N3 acid FORMUL 0N3 C9 H12 B1 N1 O6 S1 RESIDUE 0N4 29 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H9 CONECT N07 3 C06 S08 H10 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 3 S08 C12 C21 CONECT C12 3 C11 C13 H4 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 N17 H6 CONECT N17 2 N16 N18 CONECT N18 2 N17 N19 CONECT N19 2 C15 N18 CONECT C20 3 C14 C21 H7 CONECT C21 3 C11 C20 H8 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 N16 CONECT H7 1 C20 CONECT H8 1 C21 CONECT H9 1 C06 CONECT H10 1 N07 END HET 0N4 29 HETNAM 0N4 [({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]bo HETNAM 2 0N4 ronic acid FORMUL 0N4 C8 H10 B1 N5 O4 S1 RESIDUE 0N5 47 CONECT C1 4 O1 H1 H2 H3 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 C7 H5 CONECT C7 3 C2 C6 O2 CONECT O2 2 C7 H6 CONECT N1 2 C5 C8 CONECT C8 3 N1 N2 H7 CONECT N2 2 C8 C9 CONECT C9 3 C4 N2 N3 CONECT N3 3 C9 C10 H8 CONECT C10 3 N3 C11 C15 CONECT C11 3 C10 C12 H9 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 N4 CONECT C14 3 C13 C15 H11 CONECT C15 3 C10 C14 H12 CONECT N4 3 C13 C16 H13 CONECT C16 3 N4 O3 C17 CONECT O3 1 C16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H14 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 H17 CONECT C22 3 C17 C21 H18 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C6 CONECT H6 1 O2 CONECT H7 1 C8 CONECT H8 1 N3 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 N4 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 END HET 0N5 47 HETNAM 0N5 N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl} HETNAM 2 0N5 benzamide FORMUL 0N5 C22 H18 N4 O3 RESIDUE 0N6 57 CONECT C9 3 C5 C8 H1 CONECT C5 3 C9 C3 C4 CONECT C3 4 C5 C2 H2 H3 CONECT C2 4 C3 N1 H4 H5 CONECT N1 3 C2 C1 H6 CONECT C1 4 N1 C4 H8 H9 CONECT C4 3 C5 C1 C6 CONECT C6 3 C4 C7 H10 CONECT C7 3 C6 C8 H11 CONECT C8 3 C9 C7 S1 CONECT S1 4 C8 O1 O3 N2 CONECT O1 1 S1 CONECT O3 1 S1 CONECT N2 3 S1 C10 H12 CONECT C10 4 N2 C12 C11 H13 CONECT C12 3 C10 O2 N3 CONECT O2 1 C12 CONECT N3 3 C12 C13 C16 CONECT C13 4 N3 C14 H14 H15 CONECT C14 4 C13 C15 H16 H17 CONECT C15 4 C14 C16 H18 H19 CONECT C16 4 N3 C15 H20 H21 CONECT C11 4 C10 C17 H22 H23 CONECT C17 3 C11 C22 C18 CONECT C22 3 C17 C21 H24 CONECT C18 3 C17 C19 H25 CONECT C19 3 C18 C20 H26 CONECT C20 3 C19 C21 H27 CONECT C21 3 C22 C20 C23 CONECT C23 2 C21 N4 CONECT N4 1 C23 CONECT H1 1 C9 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 N2 CONECT H13 1 C10 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C22 CONECT H25 1 C18 CONECT H26 1 C19 CONECT H27 1 C20 END HET 0N6 57 HETNAM 0N6 (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan- HETNAM 2 0N6 2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide FORMUL 0N6 C23 H26 N4 O3 S1 RESIDUE 0N7 20 CONECT O13 1 C10 CONECT C10 3 O13 N9 C3 CONECT N9 3 C10 O12 C8 CONECT O12 2 N9 H1 CONECT C8 3 N9 O11 C7 CONECT O11 1 C8 CONECT C7 4 C8 C2 H2 H3 CONECT C2 3 C7 C3 C1 CONECT C3 3 C10 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H7 CONECT H1 1 O12 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C1 END HET 0N7 20 HETNAM 0N7 2-hydroxyisoquinoline-1,3(2H,4H)-dione FORMUL 0N7 C9 H7 N1 O3 RESIDUE 0N8 53 CONECT CL2 1 C19 CONECT C19 3 CL2 C18 C20 CONECT C18 3 C19 C17 H1 CONECT C17 3 C18 C16 H2 CONECT C20 3 C19 C21 H3 CONECT C21 3 C20 C16 H4 CONECT C16 3 C17 C21 C15 CONECT C15 4 C16 C11 H5 H6 CONECT C11 4 C15 C10 C14 C12 CONECT C10 4 C11 C9 H7 H8 CONECT C9 4 C10 N8 H9 H10 CONECT C14 3 C11 O27 C22 CONECT O27 1 C14 CONECT C22 3 C14 C23 H11 CONECT C23 3 C22 O28 C24 CONECT O28 2 C23 H14 CONECT C24 3 C23 O26 O25 CONECT O26 2 C24 H15 CONECT O25 1 C24 CONECT C12 4 C11 C13 H16 H17 CONECT C13 4 C12 N8 H18 H19 CONECT N8 3 C9 C13 C7 CONECT C7 4 N8 C2 H21 H22 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 H23 CONECT C4 3 C3 C5 H24 CONECT C5 3 C4 C6 H25 CONECT C6 3 C5 C1 H26 CONECT C1 3 C2 C6 H27 CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C20 CONECT H4 1 C21 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C22 CONECT H14 1 O28 CONECT H15 1 O26 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H21 1 C7 CONECT H22 1 C7 CONECT H23 1 C3 CONECT H24 1 C4 CONECT H25 1 C5 CONECT H26 1 C6 CONECT H27 1 C1 END HET 0N8 53 HETNAM 0N8 (2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hy HETNAM 2 0N8 droxy-4-oxobut-2-enoic acid FORMUL 0N8 C23 H24 Cl1 N1 O4 RESIDUE 0N9 25 CONECT O16 2 C14 H1 CONECT C14 3 O16 O15 C3 CONECT O15 1 C14 CONECT C3 3 C14 C2 N4 CONECT C2 3 C3 O13 C1 CONECT O13 2 C2 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 C7 CONECT N6 3 C5 C1 H2 CONECT C1 3 C2 N6 O12 CONECT O12 1 C1 CONECT C7 3 C5 N11 C8 CONECT N11 2 C7 C10 CONECT C10 3 N11 N9 H4 CONECT N9 3 C10 C17 C8 CONECT C17 4 N9 H5 H6 H7 CONECT C8 3 C7 N9 H8 CONECT H1 1 O16 CONECT H3 1 O13 CONECT H4 1 C10 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C8 CONECT H2 1 N6 END HET 0N9 25 HETNAM 0N9 5-hydroxy-2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihyd HETNAM 2 0N9 ropyrimidine-4-carboxylic acid FORMUL 0N9 C9 H8 N4 O4 RESIDUE 0NA 28 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H8 CONECT N07 3 C06 S08 H9 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 3 S08 C12 C21 CONECT C12 3 C11 C13 H4 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C15 N20 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 N17 H6 CONECT N17 2 N16 N18 CONECT N18 2 N17 N19 CONECT N19 2 C15 N18 CONECT N20 2 C14 C21 CONECT C21 3 C11 N20 H7 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 N16 CONECT H7 1 C21 CONECT H8 1 C06 CONECT H9 1 N07 END HET 0NA 28 HETNAM 0NA [({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)met HETNAM 2 0NA hyl]boronic acid FORMUL 0NA C7 H9 B1 N6 O4 S1 RESIDUE 0NB 29 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H4 CONECT N07 3 C06 S08 H5 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 3 S08 C12 C22 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 N17 H8 CONECT N17 2 N16 N18 CONECT N18 2 N17 N19 CONECT N19 2 C15 N18 CONECT C20 3 C14 CL2 C22 CONECT CL2 1 C20 CONECT C22 3 C11 C20 H9 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 N16 CONECT H9 1 C22 END HET 0NB 29 HETNAM 0NB [({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino) HETNAM 2 0NB methyl]boronic acid FORMUL 0NB C8 H9 B1 Cl1 N5 O4 S1 RESIDUE 0NC 17 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB HBA HBB CONECT HN 1 N CONECT N1 3 C C1 HN1 CONECT C1 4 N1 H1 H1A H1B CONECT HN1 1 N1 CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 0NC 17 HETNAM 0NC N-methyl-L-alaninamide FORMUL 0NC C4 H10 N2 O1 RESIDUE 0ND 29 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H4 CONECT N07 3 C06 S08 H5 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 3 S08 C12 C21 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 N17 H8 CONECT N17 2 N16 N18 CONECT N18 2 N17 N19 CONECT N19 2 C15 N18 CONECT C20 3 C14 C21 H9 CONECT C21 3 C11 C20 CL2 CONECT CL2 1 C21 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 N16 CONECT H9 1 C20 END HET 0ND 29 HETNAM 0ND [({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino) HETNAM 2 0ND methyl]boronic acid FORMUL 0ND C8 H9 B1 Cl1 N5 O4 S1 RESIDUE 0NE 32 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H4 CONECT N07 3 C06 S08 H5 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 3 S08 C12 C21 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 N17 H8 CONECT N17 2 N16 N18 CONECT N18 2 N17 N19 CONECT N19 2 C15 N18 CONECT C20 3 C14 C21 H9 CONECT C21 3 C11 C20 C22 CONECT C22 4 C21 F23 F24 F25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 N16 CONECT H9 1 C20 END HET 0NE 32 HETNAM 0NE [({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulf HETNAM 2 0NE onyl}amino)methyl]boronic acid FORMUL 0NE C9 H9 B1 F3 N5 O4 S1 RESIDUE 0NF 68 CONECT C4 3 C5 C10 C3 CONECT C5 3 C4 C6 O11 CONECT C6 3 C5 C1 H6 CONECT C8 3 C9 O31 N7 CONECT C10 4 C4 C9 H10 H10A CONECT C13 3 C14 C12 H13 CONECT C15 3 C18 C16 C14 CONECT C17 3 C16 C12 H17 CONECT C20 4 C21 C22 C19 H20 CONECT C21 4 C20 C16 H21 H21A CONECT C22 3 C20 N24 O23 CONECT C26 3 C27 C25 H26 CONECT C28 3 C29 C27 H28 CONECT N33 3 C32 HN33 HN3A CONECT C32 4 N33 C38 C39 C29 CONECT C38 4 C32 H38 H38A H38B CONECT C39 4 C32 H39 H39A H39B CONECT C29 3 C28 C32 C30 CONECT C30 3 C29 C25 H30 CONECT C27 3 C26 C28 C34 CONECT C34 4 C27 F37 F35 F36 CONECT F37 1 C34 CONECT F35 1 C34 CONECT F36 1 C34 CONECT C25 3 C26 C30 N24 CONECT N24 3 C22 C25 HN24 CONECT O23 1 C22 CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C15 C19 H18 H18A CONECT C16 3 C15 C17 C21 CONECT C14 3 C13 C15 H14 CONECT C12 3 C13 C17 O11 CONECT O11 2 C5 C12 CONECT C1 3 C6 N2 H1 CONECT N2 2 C1 C3 CONECT C3 3 C4 N2 N7 CONECT C9 4 C8 C10 H9 H9A CONECT O31 1 C8 CONECT N7 3 C8 C3 HN7 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H30 1 C30 CONECT HN24 1 N24 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H14 1 C14 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN7 1 N7 END HET 0NF 68 HETNAM 0NF (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)pheny HETNAM 2 0NF l]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)o HETNAM 3 0NF xy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide FORMUL 0NF C29 H29 F3 N4 O3 RESIDUE 0NG 17 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H4 CONECT N07 3 C06 S08 H5 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 4 S08 CL1 H6 H7 CONECT CL1 1 C11 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C11 CONECT H7 1 C11 END HET 0NG 17 HETNAM 0NG ({[(chloromethyl)sulfonyl]amino}methyl)boronic acid FORMUL 0NG C2 H7 B1 Cl1 N1 O4 S1 RESIDUE 0NH 42 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C7 N12 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 S8 CONECT C6 4 N5 C7 H6 H6A CONECT C7 4 C2 C6 H7 H7A CONECT S8 4 N5 O9 O10 C11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C11 4 S8 H11 H11A H11B CONECT N12 3 C2 C13 C16 CONECT C13 3 N12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C24 CONECT C16 3 N12 C15 C17 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 3 C19 C22 HN20 CONECT C22 3 C17 N20 N23 CONECT N23 2 C22 C24 CONECT C24 3 C15 N23 H24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 END HET 0NH 42 HETNAM 0NH 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihyd HETNAM 2 0NH roimidazo[4,5-d]pyrrolo[2,3-b]pyridine FORMUL 0NH C15 H19 N5 O2 S1 RESIDUE 0NJ 28 CONECT F16 1 C11 CONECT C11 3 F16 C12 C10 CONECT C12 3 C11 C13 H1 CONECT C13 3 C12 C14 H2 CONECT C14 3 C13 C15 H3 CONECT C15 3 C14 C10 H4 CONECT C10 3 C11 C15 C8 CONECT C8 3 C10 S7 N9 CONECT S7 2 C8 C2 CONECT C2 3 S7 C3 C1 CONECT N9 2 C8 C3 CONECT C3 3 C2 N9 C4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C1 O17 CONECT C1 3 C2 C6 H7 CONECT O17 2 C6 C18 CONECT C18 4 O17 H8 H9 H10 CONECT H1 1 C12 CONECT H2 1 C13 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C1 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C18 END HET 0NJ 28 HETNAM 0NJ 2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole FORMUL 0NJ C14 H10 F1 N1 O1 S1 RESIDUE 0NK 45 CONECT N1 3 C5 C12 H1 CONECT C1 3 C2 C3 N2 CONECT C2 3 C1 C4 C5 CONECT C3 3 C1 C6 O1 CONECT N2 2 C1 C7 CONECT C4 3 C2 C8 H2 CONECT C5 3 N1 C2 N3 CONECT C6 3 C3 C8 O2 CONECT O1 2 C3 C9 CONECT C7 3 N2 N3 H3 CONECT C8 3 C4 C6 O3 CONECT N3 2 C5 C7 CONECT O2 2 C6 C10 CONECT C9 4 O1 H4 H5 H6 CONECT O3 2 C8 C11 CONECT C10 4 O2 H7 H8 H9 CONECT C11 4 O3 H10 H11 H12 CONECT C12 4 N1 C13 C14 H13 CONECT C13 4 C12 C15 H14 H15 CONECT C14 4 C12 C16 H16 H17 CONECT C15 4 C13 H18 H19 H20 CONECT C16 4 C14 H21 H22 H23 CONECT H1 1 N1 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C16 END HET 0NK 45 HETNAM 0NK 6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine FORMUL 0NK C16 H23 N3 O3 RESIDUE 0NL 48 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 O5 CONECT C3 4 C2 H3 H3A H3B CONECT C4 4 C2 H4 H4A H4B CONECT O5 2 C2 C6 CONECT C6 3 O5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 HN8 CONECT C9 4 N8 C11 C15 H9 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C15 N16 H13 CONECT C15 4 C9 C13 H15 H15A CONECT N16 3 C13 C17 C20 CONECT C17 3 N16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C28 CONECT C20 3 N16 C19 C21 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 3 C23 C26 HN24 CONECT C26 3 C21 N24 N27 CONECT N27 2 C26 C28 CONECT C28 3 C19 N27 H28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN24 1 N24 CONECT H28 1 C28 END HET 0NL 48 HETNAM 0NL tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyri HETNAM 2 0NL din-1(6H)-yl)cyclopentyl]carbamate FORMUL 0NL C18 H23 N5 O2 RESIDUE 0NM 4 CONECT N 1 C CONECT C 2 N O CONECT O 2 C H CONECT H 1 O END HET 0NM 4 HETNAM 0NM cyanic acid FORMUL 0NM C1 H1 N1 O1 RESIDUE 0NN 67 CONECT C4 3 C3 C5 H1 CONECT C3 3 C4 C2 H2 CONECT C2 3 C3 C1 H3 CONECT O2 1 C16 CONECT C1 3 C2 C6 C8 CONECT O1 2 C7 C8 CONECT N1 3 C10 C12 C13 CONECT C10 4 N1 C9 H5 H6 CONECT C11 4 C12 C8 H7 H8 CONECT C12 4 N1 C11 H9 H10 CONECT C13 4 N1 C14 H11 H12 CONECT C14 4 C13 C15 H13 H14 CONECT C15 4 C14 N2 H15 H16 CONECT C16 3 O2 C17 N2 CONECT C17 4 C16 C18 N3 H17 CONECT C18 4 C17 C19 H18 H19 CONECT C19 4 C18 C20 H20 H21 CONECT N2 3 C15 C16 H22 CONECT C20 4 C19 N3 H23 H24 CONECT C21 4 C22 N3 H25 H26 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H27 CONECT C24 3 C23 C25 H28 CONECT C25 3 C24 C26 H29 CONECT C26 3 C25 C27 H30 CONECT C27 3 C22 C26 H31 CONECT N3 3 C17 C20 C21 CONECT C5 3 C4 C6 H33 CONECT C6 3 C1 C5 C7 CONECT C7 4 O1 C6 H34 H35 CONECT C8 4 C1 O1 C11 C9 CONECT C9 4 C10 C8 H36 H37 CONECT H1 1 C4 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 N2 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C25 CONECT H30 1 C26 CONECT H31 1 C27 CONECT H33 1 C5 CONECT H34 1 C7 CONECT H35 1 C7 CONECT H36 1 C9 CONECT H37 1 C9 END HET 0NN 67 HETNAM 0NN 1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin HETNAM 2 0NN ]-1'-yl)propyl]-D-prolinamide FORMUL 0NN C27 H35 N3 O2 RESIDUE 0NP 30 CONECT C2 3 O2 N1 N3 CONECT O2 1 C2 CONECT C6 3 N1 C5 H1 CONECT N19 2 N18 H2 CONECT N18 2 N19 N3' CONECT N3' 2 N18 C3' CONECT C3' 4 N3' C4' C2' H3 CONECT C4' 4 C3' C5' O4' H4 CONECT C5' 4 C4' O5' H5 H6 CONECT O5' 2 C5' H7 CONECT O4' 2 C4' C1' CONECT C2' 4 C3' F2' C1' H8 CONECT F2' 1 C2' CONECT C1' 4 O4' C2' N1 H9 CONECT N1 3 C2 C6 C1' CONECT N3 3 C2 C4 H10 CONECT C5 3 C6 C4 H11 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT H1 1 C6 CONECT H2 1 N19 CONECT H3 1 C3' CONECT H4 1 C4' CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 O5' CONECT H8 1 C2' CONECT H9 1 C1' CONECT H10 1 N3 CONECT H11 1 C5 END HET 0NP 30 HETNAM 0NP 2',3'-dideoxy-2'-fluoro-3'-triaza-1,2-dien-2-ium-1-ylur HETNAM 2 0NP idine FORMUL 0NP C9 H11 F1 N5 O4 1+ RESIDUE 0NQ 73 CONECT O26 1 C24 CONECT C24 3 O26 N23 C1 CONECT N23 3 C24 C31 C22 CONECT C31 4 N23 C32 H1 H2 CONECT C32 4 C31 C33 H3 H4 CONECT C33 4 C32 C36 C35 C34 CONECT C36 4 C33 H5 H6 H7 CONECT C35 4 C33 H8 H9 H10 CONECT C34 4 C33 H11 H12 H13 CONECT C22 4 N23 C27 C21 H14 CONECT C27 4 C22 C30 C29 C28 CONECT C30 4 C27 H15 H16 H17 CONECT C29 4 C27 H18 H19 H20 CONECT C28 4 C27 H21 H22 H23 CONECT C21 3 C22 O25 C1 CONECT O25 2 C21 H24 CONECT C1 3 C24 C21 C2 CONECT C2 3 C1 N5 N3 CONECT N5 2 C2 P4 CONECT P4 4 N5 O6 O7 C8 CONECT O6 1 P4 CONECT O7 2 P4 C19 CONECT C19 4 O7 C20 H25 H26 CONECT C20 4 C19 H27 H28 H29 CONECT C8 3 P4 C13 C9 CONECT C13 3 C8 C12 H30 CONECT C12 3 C13 N14 C11 CONECT N14 3 C12 S15 H31 CONECT S15 4 N14 C18 O17 O16 CONECT C18 4 S15 H32 H33 H34 CONECT O17 1 S15 CONECT O16 1 S15 CONECT C11 3 C12 C10 H35 CONECT C10 3 C11 C9 H36 CONECT C9 3 C8 C10 N3 CONECT N3 3 C2 C9 H37 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C32 CONECT H4 1 C32 CONECT H5 1 C36 CONECT H6 1 C36 CONECT H7 1 C36 CONECT H8 1 C35 CONECT H9 1 C35 CONECT H10 1 C35 CONECT H11 1 C34 CONECT H12 1 C34 CONECT H13 1 C34 CONECT H14 1 C22 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C30 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 O25 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H29 1 C20 CONECT H30 1 C13 CONECT H31 1 N14 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C11 CONECT H36 1 C10 CONECT H37 1 N3 END HET 0NQ 73 HETSYN 0NQ IDX375 HETNAM 0NQ N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hy HETNAM 2 0NQ droxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxid HETNAM 3 0NQ o-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesu HETNAM 4 0NQ lfonamide FORMUL 0NQ C24 H37 N4 O6 P1 S1 RESIDUE 0NR 76 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 N5 H3 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 N7 CONECT N7 3 C6 C8 C9 CONECT C8 3 N7 C15 C19 CONECT C9 3 N7 C10 C20 CONECT C10 3 C9 C11 C13 CONECT C11 4 C10 C12 H4 H5 CONECT C12 3 C11 C24 C28 CONECT C13 3 C1 C10 O14 CONECT O14 1 C13 CONECT C15 3 C8 C16 H6 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 H9 CONECT C19 3 C8 C18 H10 CONECT C20 3 C9 O21 O22 CONECT O21 1 C20 CONECT O22 2 C20 C23 CONECT C23 4 O22 H11 H12 H13 CONECT C24 3 C12 C25 H14 CONECT C25 3 C24 C26 H15 CONECT C26 3 C25 C27 C29 CONECT C27 3 C26 C28 H16 CONECT C28 3 C12 C27 H17 CONECT C29 3 C26 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H18 CONECT C32 4 N31 C33 C37 H19 CONECT C33 4 C32 C34 C41 H20 CONECT C34 4 C33 C35 H21 H22 CONECT C35 4 C34 C36 C38 H23 CONECT C36 4 C35 C37 H24 H25 CONECT C37 4 C32 C36 C40 H26 CONECT C38 4 C35 C39 H27 H28 CONECT C39 4 C38 C40 C41 N42 CONECT C40 4 C37 C39 H29 H30 CONECT C41 4 C33 C39 H31 H32 CONECT N42 3 C39 H33 H34 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 N31 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C34 CONECT H23 1 C35 CONECT H24 1 C36 CONECT H25 1 C36 CONECT H26 1 C37 CONECT H27 1 C38 CONECT H28 1 C38 CONECT H29 1 C40 CONECT H30 1 C40 CONECT H31 1 C41 CONECT H32 1 C41 CONECT H33 1 N42 CONECT H34 1 N42 END HET 0NR 76 HETNAM 0NR methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~ HETNAM 2 0NR 3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihy HETNAM 3 0NR dro-1,8-naphthyridine-2-carboxylate FORMUL 0NR C34 H34 N4 O4 RESIDUE 0NS 41 CONECT CAX 4 OAW H1 H2 H3 CONECT OAW 2 CAX CAE CONECT CAE 3 OAW CAF CAD CONECT CAF 3 CAE CAA H4 CONECT CAA 3 CAF CAB H5 CONECT CAB 3 CAA CAC H6 CONECT CAC 3 CAB CAD H7 CONECT CAD 3 CAE CAC SAT CONECT SAT 4 CAD OAU OAV NAG CONECT OAU 1 SAT CONECT OAV 1 SAT CONECT NAG 3 SAT CAH H8 CONECT CAH 3 NAG CAM CAI CONECT CAM 3 CAH CAL H9 CONECT CAL 3 CAM CAQ CAK CONECT CAQ 4 CAL NAP H10 H11 CONECT NAP 3 CAQ CAS CAO CONECT CAS 4 NAP H12 H13 H14 CONECT CAO 3 NAP OAR NAN CONECT OAR 1 CAO CONECT NAN 3 CAO CAK H15 CONECT CAK 3 CAL NAN CAJ CONECT CAJ 3 CAK CAI H16 CONECT CAI 3 CAH CAJ H17 CONECT H1 1 CAX CONECT H2 1 CAX CONECT H3 1 CAX CONECT H4 1 CAF CONECT H5 1 CAA CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 NAG CONECT H9 1 CAM CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAS CONECT H13 1 CAS CONECT H14 1 CAS CONECT H15 1 NAN CONECT H16 1 CAJ CONECT H17 1 CAI END HET 0NS 41 HETNAM 0NS 2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoli HETNAM 2 0NS n-6-yl)benzenesulfonamide FORMUL 0NS C16 H17 N3 O4 S1 RESIDUE 0NT 56 CONECT C7 4 C6 C8 H1 H2 CONECT C2 4 C1 C3 N4 H3 CONECT C10 3 C8 O11 N12 CONECT C6 4 C7 C5 H4 H5 CONECT C1 4 C2 H6 H7 H8 CONECT C3 4 C2 H10 H11 H12 CONECT N4 3 C2 C5 C8 CONECT C5 4 C6 N4 H14 H15 CONECT C8 4 C7 C10 N4 H9 CONECT O11 1 C10 CONECT N12 3 C10 C13 C17 CONECT C13 4 N12 C14 H16 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 C14 C16 N18 H20 CONECT C16 4 C15 C17 H21 H22 CONECT C17 4 N12 C16 H23 H24 CONECT N18 3 C15 C19 C22 CONECT C19 3 N18 N20 H25 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 C30 CONECT C22 3 N18 C21 C23 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H26 CONECT C25 3 C24 N26 H28 CONECT N26 3 C25 C28 H27 CONECT C28 3 C23 N26 N29 CONECT N29 2 C28 C30 CONECT C30 3 C21 N29 H29 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C2 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H9 1 C8 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C19 CONECT H26 1 C24 CONECT H28 1 C25 CONECT H27 1 N26 CONECT H29 1 C30 END HET 0NT 56 HETNAM 0NT [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperi HETNAM 2 0NT din-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone FORMUL 0NT C21 H28 N6 O1 RESIDUE 0NU 39 CONECT N5 1 C15 CONECT C15 2 N5 C14 CONECT C14 4 C15 C13 H14 H15 CONECT C13 3 C14 O N4 CONECT O 1 C13 CONECT N4 3 C13 C11 C12 CONECT C11 4 N4 C10 H11 H10 CONECT C10 4 C11 C9 H8 H9 CONECT C9 4 C10 C8 H6 H7 CONECT C12 4 N4 C8 H13 H12 CONECT C8 4 C9 C12 N3 H1 CONECT N3 3 C8 C4 C7 CONECT C4 3 N3 C3 C5 CONECT C3 3 C4 C C2 CONECT C 3 C3 C1 H2 CONECT C7 3 N3 N2 H5 CONECT N2 2 C7 C5 CONECT C5 3 C4 N2 C6 CONECT C6 3 C5 N1 H4 CONECT N1 2 C6 C2 CONECT C2 3 C3 N1 N CONECT N 3 C2 C1 H CONECT C1 3 C N H3 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H11 1 C11 CONECT H10 1 C11 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H13 1 C12 CONECT H12 1 C12 CONECT H1 1 C8 CONECT H2 1 C CONECT H5 1 C7 CONECT H4 1 C6 CONECT H 1 N CONECT H3 1 C1 END HET 0NU 39 HETNAM 0NU 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl HETNAM 2 0NU )piperidin-1-yl]-3-oxopropanenitrile FORMUL 0NU C16 H16 N6 O1 RESIDUE 0NV 46 CONECT C1 4 C2 C6 H1 H2 CONECT C2 4 C1 N3 H3 H4 CONECT N3 3 C2 C4 C19 CONECT C4 4 N3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C1 C5 N7 H10 CONECT N7 3 C6 C8 C18 CONECT C8 3 N7 N9 H11 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 C18 CONECT C11 3 C10 N12 H12 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 C17 CONECT N14 3 C13 C15 H5 CONECT C15 3 N14 C16 H13 CONECT C16 3 C15 C17 H14 CONECT C17 3 C13 C16 C18 CONECT C18 3 N7 C10 C17 CONECT C19 4 N3 C20 H16 H17 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H18 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C24 H20 CONECT C24 3 C23 C25 H21 CONECT C25 3 C20 C24 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C8 CONECT H12 1 C11 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H5 1 N14 END HET 0NV 46 HETNAM 0NV 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyr HETNAM 2 0NV rolo[2,3-b]pyridine FORMUL 0NV C20 H21 N5 RESIDUE 0NW 73 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C44 C4 CONECT C7 4 C8 C5 H3 H4 CONECT C8 4 C7 C9 N24 H5 CONECT C9 3 C8 N11 O10 CONECT C12 4 C13 N11 H6 H7 CONECT C13 4 C12 C14 H8 H9 CONECT C14 4 C13 C15 C17 H10 CONECT C15 4 C14 C16 H11 H12 CONECT C16 4 C15 N11 H13 H14 CONECT C30 3 C31 C29 H15 CONECT C31 3 C30 C32 H16 CONECT C32 3 C31 C33 C34 CONECT C33 3 C32 C28 H17 CONECT C34 3 C32 C35 C39 CONECT C35 3 C34 C36 CL1 CONECT C44 3 C3 N46 N45 CONECT N46 2 C44 H18 CONECT N45 3 C44 H19 H20 CONECT C4 3 C3 C5 H21 CONECT C5 3 C7 C4 C6 CONECT N24 3 C8 S25 H22 CONECT S25 4 N24 C28 O27 O26 CONECT C28 3 C33 S25 C29 CONECT C39 3 C34 C38 H23 CONECT C38 3 C39 C37 H24 CONECT C37 3 C38 CL2 C36 CONECT CL2 1 C37 CONECT C36 3 C35 C37 H25 CONECT CL1 1 C35 CONECT C29 3 C30 C28 H26 CONECT O27 1 S25 CONECT O26 1 S25 CONECT N11 3 C9 C12 C16 CONECT C17 4 C14 C18 H27 H28 CONECT C18 4 C17 N19 H29 H30 CONECT N19 3 C18 H31 H32 CONECT O10 1 C9 CONECT C6 3 C1 C5 H34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 C33 CONECT H18 1 N46 CONECT H19 1 N45 CONECT H20 1 N45 CONECT H21 1 C4 CONECT H22 1 N24 CONECT H23 1 C39 CONECT H24 1 C38 CONECT H25 1 C36 CONECT H26 1 C29 CONECT H27 1 C17 CONECT H28 1 C17 CONECT H29 1 C18 CONECT H30 1 C18 CONECT H31 1 N19 CONECT H32 1 N19 CONECT H34 1 C6 END HET 0NW 73 HETNAM 0NW 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-d HETNAM 2 0NW ichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzen HETNAM 3 0NW ecarboximidamide FORMUL 0NW C29 H33 Cl2 N5 O3 S1 RESIDUE 0NX 22 CONECT O13 2 C12 H1 CONECT C12 4 O13 C9 H2 H3 CONECT C9 3 C12 C8 N10 CONECT C8 3 C9 C7 H4 CONECT N10 2 C9 O11 CONECT O11 2 N10 C7 CONECT C7 3 C8 O11 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H5 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C1 H8 CONECT C1 3 C2 C6 H9 CONECT H1 1 O13 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C8 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C1 END HET 0NX 22 HETNAM 0NX (5-phenyl-1,2-oxazol-3-yl)methanol FORMUL 0NX C10 H9 N1 O2 RESIDUE 0NY 45 CONECT C1 3 C2 N2 C8 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 N1 N3 CONECT N1 2 C3 C4 CONECT C4 3 N1 N2 H1 CONECT N2 2 C1 C4 CONECT C5 3 C6 C8 O2 CONECT C6 3 C5 C7 H2 CONECT C7 3 C2 C6 H3 CONECT C8 3 C1 C5 O1 CONECT O1 2 C8 C9 CONECT C9 4 O1 H4 H5 H6 CONECT O2 2 C5 C10 CONECT C10 4 O2 H7 H8 H9 CONECT N3 3 C3 C11 H10 CONECT C11 4 N3 C12 C13 H11 CONECT C12 4 C11 H12 H13 H14 CONECT C13 4 C11 C14 H15 H16 CONECT C14 3 C13 N4 C16 CONECT N4 3 C14 N5 H17 CONECT N5 2 N4 C15 CONECT C15 3 N5 C16 C17 CONECT C16 3 C14 C15 H18 CONECT C17 4 C15 H19 H20 H21 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 N3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 N4 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C17 END HET 0NY 45 HETNAM 0NY 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propa HETNAM 2 0NY n-2-yl]quinazolin-4-amine FORMUL 0NY C17 H21 N5 O2 RESIDUE 0NZ 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 O3 H4 CONECT C4 4 C3 C5 O4 H5 CONECT C5 4 C4 C6 O5 H6 CONECT C6 4 C5 O6 H7 H8 CONECT O1 2 C1 H9 CONECT O3 2 C3 H10 CONECT O4 2 C4 H11 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H12 CONECT O3P 2 P H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 O1 CONECT H10 1 O3 CONECT H11 1 O4 CONECT H12 1 O2P CONECT H13 1 O3P END HET 0NZ 28 HETSYN 0NZ 2-deoxy-beta-D-glucopyranose 6-phosphate HETNAM 0NZ 2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose FORMUL 0NZ C6 H13 O8 P1 RESIDUE 0O1 64 CONECT C1 4 N1 C14 H1 H2 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N2 C8 CONECT N2 2 C5 C6 CONECT C6 3 N2 N3 N7 CONECT N3 3 C6 C7 H9 CONECT C7 3 N3 C8 O1 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 H10 CONECT C10 3 C9 C11 N5 CONECT C11 3 C4 C10 N4 CONECT N4 3 C11 C12 H11 CONECT C12 3 N4 N5 N6 CONECT N5 2 C10 C12 CONECT N6 3 C12 C13 H13 CONECT C13 4 N6 C15 H14 H15 CONECT O1 1 C7 CONECT C14 4 C1 C22 C23 H16 CONECT N7 3 C6 H17 H18 CONECT C15 4 C13 C16 H19 H20 CONECT C16 3 C15 C18 C20 CONECT C17 3 C18 C19 H21 CONECT C18 3 C16 C17 H22 CONECT C19 3 C17 C21 H23 CONECT C20 3 C16 C21 H24 CONECT C21 3 C19 C20 H25 CONECT C22 4 C14 C24 H26 H27 CONECT C23 4 C14 C25 H28 H29 CONECT C24 4 C22 C25 H30 H31 CONECT C25 4 C23 C24 H32 H33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 N3 CONECT H10 1 C9 CONECT H11 1 N4 CONECT H13 1 N6 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 N7 CONECT H18 1 N7 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C24 CONECT H31 1 C24 CONECT H32 1 C25 CONECT H33 1 C25 END HET 0O1 64 HETNAM 0O1 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phe HETNAM 2 0O1 nylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin HETNAM 3 0O1 -8-one FORMUL 0O1 C25 H31 N7 O1 RESIDUE 0O2 58 CONECT PD 4 O1D O2D O3D O3C CONECT O1D 2 PD H1 CONECT O2D 1 PD CONECT O3D 2 PD H2 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG H3 CONECT O3G 2 PG H4 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 2 PB H5 CONECT O2B 1 PB CONECT O3B 2 PG PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA H6 CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H7 H8 CONECT C4' 4 C5' O4' C3' H9 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H10 CONECT O3' 2 C3' PC CONECT C2' 4 C3' O2' C1' H11 CONECT O2' 2 C2' H12 CONECT C1' 4 O4' C2' N9 H13 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H14 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H19 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H15 H16 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT PC 4 O3' O1C O2C O3C CONECT O1C 2 PC H18 CONECT O2C 1 PC CONECT O3C 2 PD PC CONECT H1 1 O1D CONECT H2 1 O3D CONECT H3 1 O2G CONECT H4 1 O3G CONECT H5 1 O1B CONECT H6 1 O1A CONECT H7 1 C5' CONECT H8 1 C5' CONECT H9 1 C4' CONECT H10 1 C3' CONECT H11 1 C2' CONECT H12 1 O2' CONECT H13 1 C1' CONECT H14 1 C8 CONECT H15 1 N2 CONECT H16 1 N2 CONECT H18 1 O1C CONECT H19 1 N1 END HET 0O2 58 HETNAM 0O2 guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrog HETNAM 2 0O2 en diphosphate) FORMUL 0O2 C10 H18 N5 O20 P5 RESIDUE 0O3 27 CONECT O20 2 P17 H1 CONECT P17 4 O20 O19 O18 O16 CONECT O19 1 P17 CONECT O18 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O15 O14 O29 CONECT O15 2 P13 H3 CONECT O14 1 P13 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 4 C28 C30 H6 H7 CONECT C30 3 C27 C1 C13 CONECT C1 3 C30 H8 H9 CONECT C13 4 C30 O3 H10 H11 CONECT O3 2 C13 H12 CONECT H1 1 O20 CONECT H2 1 O18 CONECT H3 1 O15 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 O3 END HET 0O3 27 HETNAM 0O3 3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate FORMUL 0O3 C5 H12 O8 P2 RESIDUE 0O4 50 CONECT O1 1 C2 CONECT C2 3 O1 N3 C12 CONECT N3 3 C2 C4 H1 CONECT C4 4 N3 C5 H2 H3 CONECT C5 4 C4 N6 H4 H5 CONECT N6 3 C5 C11 C7 CONECT C11 4 N6 C10 H7 H8 CONECT C10 4 C11 O9 H9 H10 CONECT O9 2 C10 C8 CONECT C8 4 O9 C7 H11 H12 CONECT C7 4 N6 C8 H13 H14 CONECT C12 3 C2 C13 C17 CONECT C13 3 C12 C14 H15 CONECT C17 3 C12 C16 H16 CONECT C16 3 C17 C15 H17 CONECT C15 3 C16 C14 C18 CONECT C14 3 C13 C15 H18 CONECT C18 3 C15 N19 C27 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H19 CONECT C27 3 C18 C26 C22 CONECT C26 3 C27 C25 H20 CONECT C25 3 C26 C24 H21 CONECT C22 3 C27 C21 C23 CONECT C21 3 C20 C22 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C25 C23 H24 CONECT H1 1 N3 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C13 CONECT H16 1 C17 CONECT H17 1 C16 CONECT H18 1 C14 CONECT H19 1 C20 CONECT H20 1 C26 CONECT H21 1 C25 CONECT H22 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 END HET 0O4 50 HETNAM 0O4 4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzami HETNAM 2 0O4 de FORMUL 0O4 C22 H23 N3 O2 RESIDUE 0O5 53 CONECT O19 1 C18 CONECT C18 3 O19 N20 C13 CONECT N20 3 C18 C21 H1 CONECT C21 4 N20 C22 H2 H3 CONECT C22 4 C21 N23 H4 H5 CONECT N23 3 C22 C28 C27 CONECT C28 4 N23 C24 H7 H8 CONECT C24 4 C28 O26 H9 H10 CONECT O26 2 C24 C25 CONECT C25 4 O26 C27 H11 H12 CONECT C27 4 N23 C25 H13 H14 CONECT C13 3 C18 C17 C16 CONECT C17 3 C13 C14 H15 CONECT C14 3 C17 C9 H16 CONECT C16 3 C13 C15 H17 CONECT C15 3 C16 C9 H18 CONECT C9 3 C14 C15 C4 CONECT C4 3 C9 N6 C7 CONECT N6 2 C4 C2 CONECT C2 3 N6 C1 C3 CONECT C1 4 C2 H19 H20 H21 CONECT C7 3 C4 C12 C5 CONECT C12 3 C7 C11 H22 CONECT C11 3 C12 C10 H23 CONECT C10 3 C11 C8 H24 CONECT C8 3 C10 C5 H25 CONECT C5 3 C7 C8 C3 CONECT C3 3 C2 C5 H26 CONECT H1 1 N20 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C25 CONECT H12 1 C25 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C17 CONECT H16 1 C14 CONECT H17 1 C16 CONECT H18 1 C15 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C12 CONECT H23 1 C11 CONECT H24 1 C10 CONECT H25 1 C8 CONECT H26 1 C3 END HET 0O5 53 HETNAM 0O5 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl HETNAM 2 0O5 ]benzamide FORMUL 0O5 C23 H25 N3 O2 RESIDUE 0O6 174 CONECT C 3 O CA NCE CONECT N 3 CA CAC HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAA HB HBA CONECT CAA 4 CB HAA HAAA HAAB CONECT CAB 4 CBD HAB HABA HABB CONECT CAC 4 N HAC HACA HACB CONECT CAD 4 NCB HAD HADA HADB CONECT OAF 1 CCH CONECT OAG 1 CCI CONECT OAH 1 CCJ CONECT OAI 1 CCK CONECT OAJ 1 CCL CONECT OAK 2 CBI HOAK CONECT OAL 2 CBJ HOAL CONECT CAM 3 CAO CAP HAM CONECT CAN 3 CAQ CAR HAN CONECT CAO 3 CAM CAS HAO CONECT CAP 3 CAM CAT HAP CONECT CAQ 3 CAN CAU HAQ CONECT CAR 3 CAN CAV HAR CONECT CAS 3 CAO CCO HAS CONECT CAT 3 CAP CCO HAT CONECT CAU 3 CAQ CCP HAU CONECT CAV 3 CAR CCP HAV CONECT CAW 3 CAX CCM HAW CONECT CAX 3 CAW CCN HAX CONECT CAY 3 CAZ CCM HAY CONECT CAZ 3 CAY CCN HAZ CONECT CBA 3 CCQ NDG HBAA CONECT CBB 3 CCR NDH HBB CONECT CBD 4 CAB CCV HBD HBDA CONECT CBE 4 CBG CBK HBE HBEA CONECT CBF 4 CBH CBL HBF HBFA CONECT CBG 4 CBE CBU HBG HBGA CONECT CBH 4 CBF CBV HBH HBHA CONECT CBI 4 OAK CCS HBI HBIA CONECT CBJ 4 OAL CCT HBJ HBJA CONECT CBK 4 CBE CCM HBK HBKA CONECT CBL 4 CBF CCN HBL HBLA CONECT CBM 4 CBO CCS HBM HBMA CONECT CBN 4 CBP CCT HBN HBNA CONECT CBO 4 CBM CCW HBO HBOA CONECT CBP 4 CBN CCX HBP HBPA CONECT CBQ 4 CBS CCW HBQ HBQA CONECT CBR 4 CBT CCX HBR HBRA CONECT CBS 4 CBQ CCY HBS HBSA CONECT CBT 4 CBR CCZ HBT HBTA CONECT CBU 4 CBG NDG HBU HBUA CONECT CBV 4 CBH NDH HBV HBVA CONECT NBW 2 NBY CCQ CONECT NBX 2 NBZ CCR CONECT NBY 2 NBW NDG CONECT NBZ 2 NBX NDH CONECT NCB 3 CAD CCV HNCB CONECT NCC 3 CCI CDA HNCC CONECT NCD 3 CCJ CDB HNCD CONECT NCE 3 C CDC HNCE CONECT NCF 3 CCH CDD HNCF CONECT CCH 3 OAF NCF CCV CONECT CCI 3 OAG NCC CCY CONECT CCJ 3 OAH NCD CCZ CONECT CCK 3 OAI CDC NDE CONECT CCL 3 OAJ CDD NDF CONECT CCM 3 CAW CAY CBK CONECT CCN 3 CAX CAZ CBL CONECT CCO 3 CAS CAT CDA CONECT CCP 3 CAU CAV CDB CONECT CCQ 3 CBA NBW CDA CONECT CCR 3 CBB NBX CDB CONECT CCS 4 CBI CBM CDC HCS CONECT CCT 4 CBJ CBN CDD HCT CONECT CCV 4 CBD NCB CCH HCV CONECT CCW 4 CBO CBQ NDE HCW CONECT CCX 4 CBP CBR NDF HCX CONECT CCY 4 CBS CCI NDE HCY CONECT CCZ 4 CBT CCJ NDF HCZ CONECT CDA 4 NCC CCO CCQ HDA CONECT CDB 4 NCD CCP CCR HDB CONECT CDC 4 NCE CCK CCS HDC CONECT CDD 4 NCF CCL CCT HDD CONECT NDE 3 CCK CCW CCY CONECT NDF 3 CCL CCX CCZ CONECT NDG 3 CBA CBU NBY CONECT NDH 3 CBB CBV NBZ CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HNCB 1 NCB CONECT HNCC 1 NCC CONECT HNCD 1 NCD CONECT HNCE 1 NCE CONECT HNCF 1 NCF CONECT HCS 1 CCS CONECT HCT 1 CCT CONECT HCV 1 CCV CONECT HCW 1 CCW CONECT HCX 1 CCX CONECT HCY 1 CCY CONECT HCZ 1 CCZ CONECT HDA 1 CDA CONECT HDB 1 CDB CONECT HDC 1 CDC CONECT HDD 1 CDD END HET 0O6 174 HETNAM 0O6 (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylb HETNAM 2 0O6 is{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-pheny HETNAM 3 0O6 lmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methyl HETNAM 4 0O6 amino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]a HETNAM 5 0O6 zepine-3-carboxamide] FORMUL 0O6 C64 H88 N14 O8 RESIDUE 0O7 41 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H8 CONECT C8 3 C3 C7 H9 CONECT C9 3 C6 C10 C25 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 C24 CONECT N13 3 C12 C14 S15 CONECT C14 4 N13 H12 H13 H14 CONECT S15 4 N13 O16 O17 C18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 S15 C19 C23 CONECT C19 3 C18 N20 H15 CONECT N20 3 C19 N22 H16 CONECT N22 2 N20 C23 CONECT C23 3 C18 N22 C24 CONECT C24 3 C12 C23 C25 CONECT C25 3 C9 C24 H17 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C19 CONECT H16 1 N20 CONECT H17 1 C25 END HET 0O7 41 HETNAM 0O7 8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2 HETNAM 2 0O7 ,1]benzothiazine 4,4-dioxide FORMUL 0O7 C18 H17 N3 O2 S1 RESIDUE 0O8 84 CONECT O1 2 P1 H1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 1 P1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 H21 H22 C11 CONECT O4 2 P1 C4 CONECT C4 4 O4 C5 C10 H6 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 N1 H9 H10 CONECT N1 4 C6 C7 C8 C9 CONECT C7 4 N1 H11 H12 H13 CONECT C8 4 N1 H14 H15 H16 CONECT C9 4 N1 C10 H17 H18 CONECT C10 4 C4 C9 H19 H20 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C3 CONECT H22 1 C3 CONECT C11 4 C3 C12 H23 H24 CONECT C12 4 C11 C13 H25 H26 CONECT C13 4 C12 C14 H27 H28 CONECT C14 4 C13 C15 H29 H30 CONECT C15 4 C14 C16 H31 H32 CONECT C16 4 C15 C17 H33 H34 CONECT C17 4 C16 C18 H35 H36 CONECT C18 4 C17 C19 H37 H38 CONECT C19 4 C18 C20 H39 H40 CONECT C20 4 C19 C21 H41 H42 CONECT C21 4 C20 C22 H43 H44 CONECT C22 4 C21 C23 H45 H46 CONECT C23 4 C22 C24 H47 H48 CONECT C24 4 C23 C25 H49 H50 CONECT C25 4 C24 H51 H52 H53 CONECT H23 1 C11 CONECT H24 1 C11 CONECT H25 1 C12 CONECT H26 1 C12 CONECT H27 1 C13 CONECT H28 1 C13 CONECT H29 1 C14 CONECT H30 1 C14 CONECT H31 1 C15 CONECT H32 1 C15 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C17 CONECT H36 1 C17 CONECT H37 1 C18 CONECT H38 1 C18 CONECT H39 1 C19 CONECT H40 1 C19 CONECT H41 1 C20 CONECT H42 1 C20 CONECT H43 1 C21 CONECT H44 1 C21 CONECT H45 1 C22 CONECT H46 1 C22 CONECT H47 1 C23 CONECT H48 1 C23 CONECT H49 1 C24 CONECT H50 1 C24 CONECT H51 1 C25 CONECT H52 1 C25 CONECT H53 1 C25 END HET 0O8 84 HETSYN 0O8 PERIFOSINE HETNAM 0O8 (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen p HETNAM 2 0O8 hosphate FORMUL 0O8 C25 H53 N1 O4 P1 1+ RESIDUE 0O9 108 CONECT C5 4 C6 C4 O10 H1 CONECT C6 4 C5 C1 H2 H3 CONECT O7 2 C3 H4 CONECT O19 1 P16 CONECT P16 4 O19 O18 O17 O15 CONECT O18 2 P16 H5 CONECT O17 2 P16 C20 CONECT C20 4 O17 C21 H6 H7 CONECT C21 4 C20 O26 C22 H8 CONECT O26 2 C21 C27 CONECT C27 4 O26 H9 H10 H11 CONECT C22 4 C21 O23 H12 H13 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H14 H15 CONECT C25 4 C24 H16 H17 C7 CONECT O15 2 P16 C4 CONECT C4 4 C5 O15 C3 H19 CONECT C3 4 O7 C4 C2 H20 CONECT C2 4 C3 O8 C1 H21 CONECT O8 2 C2 H22 CONECT C1 4 C6 C2 O9 H23 CONECT O9 2 C1 H24 CONECT O10 2 C5 C11 CONECT C11 4 O10 C12 H25 H26 CONECT C12 4 C11 C14 C13 H27 CONECT C14 4 C12 H28 H29 H30 CONECT C13 4 C12 H31 H32 H33 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 O7 CONECT H5 1 O18 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C21 CONECT H9 1 C27 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H19 1 C4 CONECT H20 1 C3 CONECT H21 1 C2 CONECT H22 1 O8 CONECT H23 1 C1 CONECT H24 1 O9 CONECT H25 1 C11 CONECT H26 1 C11 CONECT H27 1 C12 CONECT H28 1 C14 CONECT H29 1 C14 CONECT H30 1 C14 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H33 1 C13 CONECT C7 4 C25 C8 H18 H34 CONECT C8 4 C7 C9 H35 H36 CONECT C9 4 C8 C10 H37 H38 CONECT C10 4 C9 C15 H39 H40 CONECT C15 4 C10 C16 H41 H42 CONECT C16 4 C15 C17 H43 H44 CONECT C17 4 C16 C18 H45 H46 CONECT C18 4 C17 C19 H47 H48 CONECT C19 4 C18 C23 H49 H50 CONECT C23 4 C19 C26 H51 H52 CONECT C26 4 C23 C28 H53 H54 CONECT C28 4 C26 C29 H55 H56 CONECT C29 4 C28 C30 H57 H58 CONECT C30 4 C29 C31 H59 H60 CONECT C31 4 C30 C32 H61 H62 CONECT C32 4 C31 H63 H64 H65 CONECT H18 1 C7 CONECT H34 1 C7 CONECT H35 1 C8 CONECT H36 1 C8 CONECT H37 1 C9 CONECT H38 1 C9 CONECT H39 1 C10 CONECT H40 1 C10 CONECT H41 1 C15 CONECT H42 1 C15 CONECT H43 1 C16 CONECT H44 1 C16 CONECT H45 1 C17 CONECT H46 1 C17 CONECT H47 1 C18 CONECT H48 1 C18 CONECT H49 1 C19 CONECT H50 1 C19 CONECT H51 1 C23 CONECT H52 1 C23 CONECT H53 1 C26 CONECT H54 1 C26 CONECT H55 1 C28 CONECT H56 1 C28 CONECT H57 1 C29 CONECT H58 1 C29 CONECT H59 1 C30 CONECT H60 1 C30 CONECT H61 1 C31 CONECT H62 1 C31 CONECT H63 1 C32 CONECT H64 1 C32 CONECT H65 1 C32 END HET 0O9 108 HETNAM 0O9 (2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)- HETNAM 2 0O9 2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen HETNAM 3 0O9 (S)-phosphate FORMUL 0O9 C32 H65 O10 P1 RESIDUE 0OA 115 CONECT O15 2 P12 H1 CONECT P12 4 O15 O14 O13 O11 CONECT O14 1 P12 CONECT O13 2 P12 C16 CONECT C16 4 O13 C17 H2 H3 CONECT C17 4 C16 O22 C18 H4 CONECT O22 2 C17 C23 CONECT C23 4 O22 H5 H6 H7 CONECT C18 4 C17 O19 H8 H9 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H10 H11 CONECT C21 4 C20 H12 H13 C13 CONECT O11 2 P12 C4 CONECT C4 4 O11 C3 C5 H15 CONECT C3 4 C4 O7 C2 H16 CONECT O7 2 C3 H17 CONECT C2 4 C3 O8 C1 H18 CONECT O8 2 C2 H19 CONECT C5 4 C4 C6 O10 H20 CONECT C6 4 C5 C1 H21 H22 CONECT C1 4 C2 C6 O9 H23 CONECT O9 2 C1 H24 CONECT O10 2 C5 C7 CONECT H1 1 O15 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C17 CONECT H5 1 C23 CONECT H6 1 C23 CONECT H7 1 C23 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H15 1 C4 CONECT H16 1 C3 CONECT H17 1 O7 CONECT H18 1 C2 CONECT H19 1 O8 CONECT H20 1 C5 CONECT H21 1 C6 CONECT H22 1 C6 CONECT H23 1 C1 CONECT H24 1 O9 CONECT C7 4 O10 C8 H14 H25 CONECT C13 4 C21 C14 H35 H36 CONECT C14 4 C13 C15 H37 H38 CONECT C15 4 C14 C19 H39 H40 CONECT C19 4 C15 C22 H41 H42 CONECT C22 4 C19 C24 H43 H44 CONECT C24 4 C22 C25 H45 H46 CONECT C25 4 C24 C26 H47 H48 CONECT C26 4 C25 C27 H49 H50 CONECT C27 4 C26 C28 H51 H52 CONECT C28 4 C27 C29 H53 H54 CONECT C29 4 C28 C30 H55 H56 CONECT C30 4 C29 C31 H57 H58 CONECT C31 4 C30 C32 H59 H60 CONECT C32 4 C31 C33 H61 H62 CONECT C33 4 C32 C34 H541 H551 CONECT C34 4 C33 H561 H571 H581 CONECT H35 1 C13 CONECT H36 1 C13 CONECT H37 1 C14 CONECT H38 1 C14 CONECT H39 1 C15 CONECT H40 1 C15 CONECT H41 1 C19 CONECT H42 1 C19 CONECT H43 1 C22 CONECT H44 1 C22 CONECT H45 1 C24 CONECT H46 1 C24 CONECT H47 1 C25 CONECT H48 1 C25 CONECT H49 1 C26 CONECT H50 1 C26 CONECT H51 1 C27 CONECT H52 1 C27 CONECT H53 1 C28 CONECT H54 1 C28 CONECT H55 1 C29 CONECT H56 1 C29 CONECT H57 1 C30 CONECT H58 1 C30 CONECT H59 1 C31 CONECT H60 1 C31 CONECT H61 1 C32 CONECT H62 1 C32 CONECT C8 4 C7 C9 C35 H591 CONECT C9 4 C8 C10 H601 H611 CONECT C10 4 C9 C11 H621 H63 CONECT C11 4 C10 C12 H64 H65 CONECT C12 4 C11 C35 H66 H67 CONECT C35 4 C8 C12 H68 H69 CONECT H14 1 C7 CONECT H25 1 C7 CONECT H541 1 C33 CONECT H551 1 C33 CONECT H561 1 C34 CONECT H571 1 C34 CONECT H581 1 C34 CONECT H591 1 C8 CONECT H601 1 C9 CONECT H611 1 C9 CONECT H621 1 C10 CONECT H63 1 C10 CONECT H64 1 C11 CONECT H65 1 C11 CONECT H66 1 C12 CONECT H67 1 C12 CONECT H68 1 C35 CONECT H69 1 C35 END HET 0OA 115 HETSYN 0OA phosphatidylinositol ether lipid analogue 24 (PIA24) HETNAM 0OA (1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxy HETNAM 2 0OA cyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrog HETNAM 3 0OA en (S)-phosphate FORMUL 0OA C35 H69 O10 P1 RESIDUE 0OB 24 CONECT CAU 3 OAC CAM O1 CONECT OAC 1 CAU CONECT CAM 4 CAU CAN H2 H3 CONECT CAN 4 CAM CAW H4 H5 CONECT CAW 3 CAN CAK SAS CONECT CAK 3 CAW CAX H6 CONECT SAS 2 CAW CAY CONECT CAX 3 CAK CAY CAI CONECT CAY 3 SAS CAX CAJ CONECT CAJ 3 CAY CAH H7 CONECT CAH 3 CAJ CAG H8 CONECT CAG 3 CAH CAI H9 CONECT CAI 3 CAX CAG H10 CONECT H2 1 CAM CONECT H3 1 CAM CONECT H4 1 CAN CONECT H5 1 CAN CONECT H6 1 CAK CONECT H7 1 CAJ CONECT H8 1 CAH CONECT H9 1 CAG CONECT H10 1 CAI CONECT O1 2 CAU H1 CONECT H1 1 O1 END HET 0OB 24 HETNAM 0OB 3-(1-benzothiophen-2-yl)propanoic acid FORMUL 0OB C11 H10 O2 S1 RESIDUE 0OC 20 CONECT CAA 4 NAJ H1 H2 H3 CONECT NAJ 3 CAA CAB SAK CONECT CAB 4 NAJ H4 H5 H6 CONECT SAK 4 NAJ OAC OAD CAI CONECT OAC 1 SAK CONECT OAD 1 SAK CONECT CAI 3 SAK CAF CAG CONECT CAF 3 CAI CAE H7 CONECT CAE 3 CAF SAH H8 CONECT SAH 2 CAE CAG CONECT CAG 3 CAI SAH H9 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAF CONECT H8 1 CAE CONECT H9 1 CAG END HET 0OC 20 HETNAM 0OC N,N-dimethylthiophene-3-sulfonamide FORMUL 0OC C6 H9 N1 O2 S2 RESIDUE 0OD 63 CONECT CL1 1 RH CONECT C1 3 N1 O1 N2 CONECT N1 3 C1 C2 H1 CONECT O1 1 C1 CONECT S1 2 C3 C5 CONECT C2 4 N1 C3 C4 H2 CONECT N2 3 C1 C4 H3 CONECT O2 1 C10 CONECT C3 4 S1 C2 H4 H5 CONECT N3 3 C10 C11 H6 CONECT C4 4 C2 N2 C5 H7 CONECT C5 4 S1 C4 C6 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 3 O2 N3 C9 CONECT C11 4 N3 C12 H17 H18 CONECT C12 4 C11 C13 H19 H20 CONECT C13 4 RH C12 C14 C17 CONECT C14 4 RH C13 C15 C18 CONECT C15 4 RH C14 C16 C19 CONECT C16 4 RH C15 C17 C20 CONECT C17 4 RH C13 C16 C21 CONECT C18 4 C14 H21 H22 H23 CONECT C19 4 C15 H24 H25 H26 CONECT C20 4 C16 H27 H28 H29 CONECT C21 4 C17 H30 H31 H32 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 N2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 N3 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H29 1 C20 CONECT H30 1 C21 CONECT H31 1 C21 CONECT H32 1 C21 CONECT CL2 1 RH CONECT CL3 1 RH END HET 0OD 63 HETSYN 0OD [Cp*(Biot-methylene)RhCl(H2O)2]+ HETNAM 0OD trichloro{(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-[2-({5- HETNAM 2 0OD [(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4 HETNAM 3 0OD -yl]pentanoyl}amino)ethyl]cyclopentadienyl}rhodium(1+) FORMUL 0OD C21 H32 Cl3 N3 O2 Rh1 S1 1+ RESIDUE 0OE 61 CONECT N1 3 N2 C5 H1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 H2 CONECT C4 3 C3 C5 C12 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C9 CL CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C6 C10 H6 CONECT C12 3 C4 N13 N16 CONECT N13 3 C12 C14 C31 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 N16 C20 CONECT N16 2 C12 C15 CONECT C17 3 C14 C18 H7 CONECT C18 3 C17 C19 H8 CONECT C19 3 C18 C20 C21 CONECT C20 3 C15 C19 H9 CONECT C21 3 C19 C22 C26 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H12 CONECT C26 3 C21 C25 H13 CONECT C27 3 C24 O28 O29 CONECT O28 2 C27 H14 CONECT O29 1 C27 CONECT CL 1 C8 CONECT C31 4 N13 C32 H15 H16 CONECT C32 4 C31 C33 H17 H18 CONECT C33 4 C32 N34 H19 H20 CONECT N34 3 C33 C35 C38 CONECT C35 3 N34 N36 H21 CONECT N36 2 C35 C37 CONECT C37 3 N36 C38 H22 CONECT C38 3 N34 C37 H23 CONECT H1 1 N1 CONECT H2 1 C3 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C17 CONECT H8 1 C18 CONECT H9 1 C20 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C25 CONECT H13 1 C26 CONECT H14 1 O28 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 C35 CONECT H22 1 C37 CONECT H23 1 C38 END HET 0OE 61 HETNAM 0OE 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imid HETNAM 2 0OE azol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid FORMUL 0OE C29 H23 Cl1 N6 O2 RESIDUE 0OF 60 CONECT C1 4 C2 C7 C26 H1 CONECT C2 3 C1 N3 O8 CONECT N3 3 C2 C4 C24 CONECT C4 3 N3 C5 C13 CONECT C5 3 C4 N6 C10 CONECT N6 3 C5 C7 C14 CONECT C7 3 C1 N6 O9 CONECT O8 1 C2 CONECT O9 1 C7 CONECT C10 3 C5 C11 H2 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H3 CONECT C13 3 C4 C12 H4 CONECT C14 3 N6 C15 C19 CONECT C15 3 C14 C16 H5 CONECT C16 3 C15 C17 H6 CONECT C17 3 C16 C18 H7 CONECT C18 3 C17 C19 H8 CONECT C19 3 C14 C18 H9 CONECT C20 4 C11 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT C24 4 N3 C25 H10 H11 CONECT C25 4 C24 H12 H13 H14 CONECT C26 3 C1 C27 C31 CONECT C27 3 C26 C28 H15 CONECT C28 3 C27 C29 O32 CONECT C29 3 C28 C30 H16 CONECT C30 3 C29 C31 C33 CONECT C31 3 C26 C30 H17 CONECT O32 2 C28 H18 CONECT C33 3 C30 C34 C38 CONECT C34 3 C33 N35 H19 CONECT N35 2 C34 C36 CONECT C36 3 N35 C37 H20 CONECT C37 3 C36 C38 H21 CONECT C38 3 C33 C37 H22 CONECT H1 1 C1 CONECT H2 1 C10 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C27 CONECT H16 1 C29 CONECT H17 1 C31 CONECT H18 1 O32 CONECT H19 1 C34 CONECT H20 1 C36 CONECT H21 1 C37 CONECT H22 1 C38 END HET 0OF 60 HETNAM 0OF (3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phe HETNAM 2 0OF nyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H HETNAM 3 0OF )-dione FORMUL 0OF C29 H22 F3 N3 O3 RESIDUE 0OG 65 CONECT C01 3 C02 N05 C27 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 N04 C21 CONECT N04 3 C03 N05 C06 CONECT N05 2 C01 N04 CONECT C06 3 N04 C07 C11 CONECT C07 3 C06 C08 H2 CONECT C08 3 C07 C09 H3 CONECT C09 3 C08 C10 N12 CONECT C10 3 C09 C11 N14 CONECT C11 3 C06 C10 H4 CONECT N12 3 C09 C13 C29 CONECT C13 3 N12 N14 C15 CONECT N14 2 C10 C13 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H5 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 H6 CONECT C19 3 C18 C20 H7 CONECT C20 3 C15 C19 O37 CONECT C21 3 C03 C22 O25 CONECT C22 3 C21 C23 H8 CONECT C23 3 C22 C24 H9 CONECT C24 3 C23 O25 C26 CONECT O25 2 C21 C24 CONECT C26 4 C24 H10 H11 H12 CONECT C27 4 C01 C28 H13 H14 CONECT C28 4 C27 H15 H16 H17 CONECT C29 4 N12 C30 H18 H19 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 N32 H21 CONECT N32 3 C31 C33 H20 CONECT C33 3 N32 C34 O36 CONECT C34 3 C33 C35 H22 CONECT C35 3 C30 C34 H23 CONECT O36 1 C33 CONECT O37 2 C20 H24 CONECT C38 3 C17 O39 O40 CONECT O39 2 C38 H25 CONECT O40 1 C38 CONECT H1 1 C02 CONECT H2 1 C07 CONECT H3 1 C08 CONECT H4 1 C11 CONECT H5 1 C16 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C22 CONECT H9 1 C23 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H21 1 C31 CONECT H22 1 C34 CONECT H23 1 C35 CONECT H24 1 O37 CONECT H25 1 O39 CONECT H20 1 N32 END HET 0OG 65 HETNAM 0OG 3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1 HETNAM 2 0OG -[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazo HETNAM 3 0OG l-2-yl}-4-hydroxybenzoic acid FORMUL 0OG C30 H25 N5 O5 RESIDUE 0OH 49 CONECT OAF 2 PBC H1 CONECT PBC 4 OAF OAG OAB OAS CONECT OAG 1 PBC CONECT OAB 2 PBC H2 CONECT OAS 2 PBC PBE CONECT PBE 4 OAS OAI OAD OAT CONECT OAI 2 PBE H3 CONECT OAD 1 PBE CONECT OAT 2 PBE PBD CONECT PBD 4 OAT OAH OAC OAR CONECT OAH 2 PBD H4 CONECT OAC 1 PBD CONECT OAR 2 PBD CAL CONECT CAL 4 OAR CBB H5 H6 CONECT CBB 4 CAL CAZ CAN CAX CONECT CAZ 4 CBB CAN CAY H7 CONECT CAN 4 CBB CAZ H8 H9 CONECT CAX 4 CBB OAE CAM H10 CONECT OAE 2 CAX H11 CONECT CAM 4 CAX CAY H12 H13 CONECT CAY 4 CAZ CAM N9 H14 CONECT N9 3 CAY C8 C4 CONECT C8 3 N9 N7 H15 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H16 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H17 H18 CONECT H1 1 OAF CONECT H2 1 OAB CONECT H3 1 OAI CONECT H4 1 OAH CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAZ CONECT H8 1 CAN CONECT H9 1 CAN CONECT H10 1 CAX CONECT H11 1 OAE CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAY CONECT H15 1 C8 CONECT H16 1 C2 CONECT H17 1 N6 CONECT H18 1 N6 END HET 0OH 49 HETNAM 0OH North-methanocarba-2'-deoxyadenosine triphosphate FORMUL 0OH C12 H18 N5 O11 P3 RESIDUE 0OJ 49 CONECT OAF 2 PBC H1 CONECT PBC 4 OAF OAG OAB OAS CONECT OAG 2 PBC H2 CONECT OAB 1 PBC CONECT OAS 2 PBC PBE CONECT PBE 4 OAS OAI OAD OAT CONECT OAI 1 PBE CONECT OAD 2 PBE H3 CONECT OAT 2 PBE PBD CONECT PBD 4 OAT OAH OAC OAR CONECT OAH 1 PBD CONECT OAC 2 PBD H4 CONECT OAR 2 PBD CAL CONECT CAL 4 OAR CAY H5 H6 CONECT CAY 4 CAL CAZ CAX H7 CONECT CAZ 4 CAY CAN CBB H8 CONECT CAN 4 CAZ CBB H9 H10 CONECT CAX 4 CAY OAE CAM H11 CONECT OAE 2 CAX H12 CONECT CAM 4 CAX CBB H13 H14 CONECT CBB 4 CAZ CAN CAM N9 CONECT N9 3 CBB C8 C4 CONECT C8 3 N9 N7 H15 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H16 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H17 H18 CONECT H1 1 OAF CONECT H2 1 OAG CONECT H3 1 OAD CONECT H4 1 OAC CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAY CONECT H8 1 CAZ CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAX CONECT H12 1 OAE CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 C8 CONECT H16 1 C2 CONECT H17 1 N6 CONECT H18 1 N6 END HET 0OJ 49 HETNAM 0OJ South-methanocarba-2'-deoxyadenosine triphosphate FORMUL 0OJ C12 H18 N5 O11 P3 RESIDUE 0OK 27 CONECT CAG 3 CAC CAM H1 CONECT CAC 3 CAG CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAH H4 CONECT CAH 3 CAD CAM H5 CONECT CAM 3 CAG CAH NAQ CONECT NAQ 3 CAM CAK CAN CONECT CAK 3 NAQ NAL H6 CONECT NAL 2 CAK CAO CONECT CAO 3 NAL CAI CAP CONECT CAI 3 CAO CAE H7 CONECT CAE 3 CAI CAF H8 CONECT CAF 3 CAE CAJ H9 CONECT CAJ 3 CAF CAP H10 CONECT CAP 3 CAO CAJ CAN CONECT CAN 3 NAQ CAP OAA CONECT OAA 1 CAN CONECT H1 1 CAG CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAH CONECT H6 1 CAK CONECT H7 1 CAI CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAJ END HET 0OK 27 HETNAM 0OK 3-phenylquinazolin-4(3H)-one FORMUL 0OK C14 H10 N2 O1 RESIDUE 0OL 29 CONECT CAJ 4 CAH NAN H1 H2 CONECT CAH 4 CAJ CAG H3 H4 CONECT CAG 4 CAH CAI H5 H6 CONECT CAI 4 CAG CAK H7 H8 CONECT CAK 4 CAI NAN H9 H10 CONECT NAN 3 CAJ CAK CAL CONECT CAL 3 NAN OAA CAM CONECT OAA 1 CAL CONECT CAM 3 CAL CAE CAF CONECT CAE 3 CAM CAC H11 CONECT CAC 3 CAE CAB H12 CONECT CAB 3 CAC CAD H13 CONECT CAD 3 CAB CAF H14 CONECT CAF 3 CAM CAD H15 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 CAG CONECT H6 1 CAG CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAE CONECT H12 1 CAC CONECT H13 1 CAB CONECT H14 1 CAD CONECT H15 1 CAF END HET 0OL 29 HETNAM 0OL phenyl(piperidin-1-yl)methanone FORMUL 0OL C12 H15 N1 O1 RESIDUE 0OM 27 CONECT CAG 3 CAC CAO H1 CONECT CAC 3 CAG CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAH H4 CONECT CAH 3 CAD CAO H5 CONECT CAO 3 CAG CAH CAK CONECT CAK 4 CAO OAM H6 H7 CONECT OAM 2 CAK CAN CONECT CAN 3 OAM OAA CAP CONECT OAA 1 CAN CONECT CAP 3 CAN CAI CAJ CONECT CAI 3 CAP CAE H8 CONECT CAE 3 CAI CAF H9 CONECT CAF 3 CAE NAL H10 CONECT NAL 2 CAF CAJ CONECT CAJ 3 CAP NAL H11 CONECT H1 1 CAG CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAH CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAI CONECT H9 1 CAE CONECT H10 1 CAF CONECT H11 1 CAJ END HET 0OM 27 HETSYN 0OM Benzyl nicotinate HETNAM 0OM benzyl pyridine-3-carboxylate FORMUL 0OM C13 H11 N1 O2 RESIDUE 0ON 25 CONECT CAG 3 CAC CAN H1 CONECT CAC 3 CAG CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAH H4 CONECT CAH 3 CAD CAN H5 CONECT CAN 3 CAG CAH NAL CONECT NAL 3 CAN CAM H6 CONECT CAM 3 NAL OAA CAO CONECT OAA 1 CAM CONECT CAO 3 CAM CAI CAJ CONECT CAI 3 CAO CAE H7 CONECT CAE 3 CAI CAF H8 CONECT CAF 3 CAE NAK H9 CONECT NAK 2 CAF CAJ CONECT CAJ 3 CAO NAK H10 CONECT H1 1 CAG CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAH CONECT H6 1 NAL CONECT H7 1 CAI CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAJ END HET 0ON 25 HETSYN 0ON N-phenylnicotinamide HETNAM 0ON N-phenylpyridine-3-carboxamide FORMUL 0ON C12 H10 N2 O1 RESIDUE 0OO 27 CONECT CAG 3 CAC CAN H1 CONECT CAC 3 CAG CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAH H4 CONECT CAH 3 CAD CAN H5 CONECT CAN 3 CAG CAH OAL CONECT OAL 2 CAN CAO CONECT CAO 3 OAL CAJ CAI CONECT CAJ 3 CAO CAM H6 CONECT CAI 3 CAO CAE H7 CONECT CAE 3 CAI CAF H8 CONECT CAF 3 CAE CAM H9 CONECT CAM 3 CAJ CAF CAK CONECT CAK 4 CAM OAA H10 H11 CONECT OAA 2 CAK H12 CONECT H1 1 CAG CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAH CONECT H6 1 CAJ CONECT H7 1 CAI CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 OAA END HET 0OO 27 HETNAM 0OO (3-phenoxyphenyl)methanol FORMUL 0OO C13 H12 O2 RESIDUE 0OP 30 CONECT CAF 3 CAC CAN H1 CONECT CAC 3 CAF CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAG H4 CONECT CAG 3 CAD CAN H5 CONECT CAN 3 CAF CAG CAL CONECT CAL 4 CAN OAM H6 H7 CONECT OAM 2 CAL CAP CONECT CAP 3 OAM CAJ CAI CONECT CAJ 3 CAP CAO H8 CONECT CAI 3 CAP CAE H9 CONECT CAE 3 CAI CAH H10 CONECT CAH 3 CAE CAO H11 CONECT CAO 3 CAJ CAH CAK CONECT CAK 4 CAO OAA H12 H13 CONECT OAA 2 CAK H14 CONECT H1 1 CAF CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAG CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAJ CONECT H9 1 CAI CONECT H10 1 CAE CONECT H11 1 CAH CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 OAA END HET 0OP 30 HETNAM 0OP [3-(benzyloxy)phenyl]methanol FORMUL 0OP C14 H14 O2 RESIDUE 0OQ 43 CONECT OAB 1 CAU CONECT CAU 3 OAB CAL NAY CONECT CAL 3 CAU CAF H1 CONECT CAF 3 CAL CAG H2 CONECT CAG 3 CAF CAT H3 CONECT CAT 3 CAG NAY CAW CONECT NAY 3 CAU CAT CAP CONECT CAP 4 NAY CAV H4 H5 CONECT CAV 4 CAP CAN CAM H6 CONECT CAN 4 CAV NAX H7 H8 CONECT CAM 4 CAV CAW H9 H10 CONECT CAW 4 CAT CAM CAO H11 CONECT CAO 4 CAW NAX H12 H13 CONECT NAX 3 CAN CAO CAQ CONECT CAQ 3 NAX OAA CAR CONECT OAA 1 CAQ CONECT CAR 3 CAQ CAH CAI CONECT CAH 3 CAR CAJ H14 CONECT CAJ 3 CAH CAS H15 CONECT CAS 3 CAJ CAZ CAK CONECT CAZ 4 CAS FAD FAE FAC CONECT FAD 1 CAZ CONECT FAE 1 CAZ CONECT FAC 1 CAZ CONECT CAK 3 CAS CAI H16 CONECT CAI 3 CAR CAK H17 CONECT H1 1 CAL CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CAV CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAW CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAH CONECT H15 1 CAJ CONECT H16 1 CAK CONECT H17 1 CAI END HET 0OQ 43 HETNAM 0OQ (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexa HETNAM 2 0OQ hydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one FORMUL 0OQ C19 H17 F3 N2 O2 RESIDUE 0OR 43 CONECT O19 2 P20 H1 CONECT P20 4 O19 O21 O22 O23 CONECT O21 1 P20 CONECT O22 2 P20 H2 CONECT O23 2 P20 P24 CONECT P24 4 O23 O25 O26 O27 CONECT O25 1 P24 CONECT O26 2 P24 H3 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H4 H5 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H6 H7 H8 CONECT C31 4 C29 H9 H10 H11 CONECT C32 4 C29 O33 C34 H12 CONECT O33 2 C32 H13 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H14 CONECT C37 4 N36 C38 H15 H16 CONECT C38 4 C37 C39 H17 H18 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 H19 H20 CONECT H1 1 O19 CONECT H2 1 O22 CONECT H3 1 O26 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C30 CONECT H7 1 C30 CONECT H8 1 C30 CONECT H9 1 C31 CONECT H10 1 C31 CONECT H11 1 C31 CONECT H12 1 C32 CONECT H13 1 O33 CONECT H14 1 N36 CONECT H15 1 C37 CONECT H16 1 C37 CONECT H17 1 C38 CONECT H18 1 C38 CONECT H19 1 N41 CONECT H20 1 N41 END HET 0OR 43 HETNAM 0OR N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosp HETNAM 2 0OR horyl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide FORMUL 0OR C9 H20 N2 O10 P2 RESIDUE 0OS 77 CONECT CBM 3 CAQ CBL O5 CONECT CAQ 3 CBM CBI H2 CONECT CBL 3 CBM CAN O4 CONECT CAN 3 CBL CAM H1 CONECT CAM 3 CAN CBI H5 CONECT CBI 3 CAQ CAM CAV CONECT CAV 4 CBI CAY H6 H7 CONECT CAY 4 CAV CBO H8 H9 CONECT CBO 4 CAY CBK OBD H10 CONECT CBK 3 CBO CAP CAL CONECT CAP 3 CBK CBJ H11 CONECT CAL 3 CBK CAJ H12 CONECT CAJ 3 CAL CAK H13 CONECT CAK 3 CAJ CBJ H14 CONECT CBJ 3 CAP CAK O1 CONECT OBD 2 CBO C CONECT C 3 OBD O CA CONECT O 1 C CONECT CA 4 C CB N H16 CONECT CB 4 CA CAT H17 H18 CONECT CAT 4 CB CAU H19 H20 CONECT CAU 4 CAT CAZ H21 H22 CONECT CAZ 4 CAU N H23 H24 CONECT N 3 CA CAZ S1 CONECT S1 4 N OAE OAF CBN CONECT OAE 1 S1 CONECT OAF 1 S1 CONECT CBN 3 S1 CAR CAS CONECT CAR 3 CBN CBG H27 CONECT CBG 3 CAR CL2 CAO CONECT CL2 1 CBG CONECT CAO 3 CBG CBH H28 CONECT CBH 3 CAO CL1 CAS CONECT CL1 1 CBH CONECT CAS 3 CBN CBH H29 CONECT H2 1 CAQ CONECT H5 1 CAM CONECT H6 1 CAV CONECT H7 1 CAV CONECT H8 1 CAY CONECT H9 1 CAY CONECT H10 1 CBO CONECT H11 1 CAP CONECT H12 1 CAL CONECT H13 1 CAJ CONECT H14 1 CAK CONECT H16 1 CA CONECT H17 1 CB CONECT H18 1 CB CONECT H19 1 CAT CONECT H20 1 CAT CONECT H21 1 CAU CONECT H22 1 CAU CONECT H23 1 CAZ CONECT H24 1 CAZ CONECT H27 1 CAR CONECT H28 1 CAO CONECT H29 1 CAS CONECT O1 2 CBJ C2 CONECT C2 4 O1 H26 H30 C3 CONECT H26 1 C2 CONECT H30 1 C2 CONECT C3 3 C2 O2 O3 CONECT O2 2 C3 H33 CONECT H33 1 O2 CONECT O3 1 C3 CONECT O4 2 CBL C4 CONECT C4 4 O4 H3 H4 H15 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H15 1 C4 CONECT O5 2 CBM C5 CONECT C5 4 O5 H25 H31 H32 CONECT H1 1 CAN CONECT H25 1 C5 CONECT H31 1 C5 CONECT H32 1 C5 END HET 0OS 77 HETNAM 0OS {3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]pipe HETNAM 2 0OS ridin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl] HETNAM 3 0OS phenoxy}acetic acid FORMUL 0OS C31 H33 Cl2 N1 O9 S1 RESIDUE 0OT 51 CONECT CAA 4 CAL H1 H2 H3 CONECT CAL 4 CAA OAT H4 H5 CONECT OAT 2 CAL CAY CONECT CAY 3 OAT CAV CAX CONECT CAV 3 CAY BR2 CAI CONECT BR2 1 CAV CONECT CAI 3 CAV CAU H6 CONECT CAU 3 CAI BR1 CAJ CONECT BR1 1 CAU CONECT CAJ 3 CAU CAX H7 CONECT CAX 3 CAY CAJ CAP CONECT CAP 4 CAX NAQ H8 H9 CONECT NAQ 3 CAP CAN H10 CONECT CAN 4 NAQ CAM H12 H13 CONECT CAM 4 CAN CAO H14 H15 CONECT CAO 4 CAM NAR H16 H17 CONECT NAR 3 CAO CAW H18 CONECT CAW 3 NAR CAK NAS CONECT CAK 3 CAW CAZ H19 CONECT CAZ 3 CAK OAB CBB CONECT OAB 1 CAZ CONECT CBB 3 CAZ CAH CBA CONECT CAH 3 CBB CAF H21 CONECT CAF 3 CAH CAE H22 CONECT CAE 3 CAF CAG H23 CONECT CAG 3 CAE CBA H24 CONECT CBA 3 CBB CAG NAS CONECT NAS 3 CAW CBA H11 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAI CONECT H7 1 CAJ CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 NAQ CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 NAR CONECT H19 1 CAK CONECT H21 1 CAH CONECT H22 1 CAF CONECT H23 1 CAE CONECT H24 1 CAG CONECT H11 1 NAS END HET 0OT 51 HETNAM 0OT 2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)q HETNAM 2 0OT uinolin-4(1H)-one FORMUL 0OT C21 H23 Br2 N3 O2 RESIDUE 0OU 44 CONECT CAI 3 CAS CAU H1 CONECT CAS 3 CAI CL1 CAH CONECT CL1 1 CAS CONECT CAH 3 CAS CAT H2 CONECT CAT 3 CAH CL2 CAJ CONECT CL2 1 CAT CONECT CAJ 3 CAT CAU H3 CONECT CAU 3 CAI CAJ CAO CONECT CAO 4 CAU NAP H4 H5 CONECT NAP 3 CAO CAM H6 CONECT CAM 4 NAP CAL H8 H9 CONECT CAL 4 CAM CAN H10 H11 CONECT CAN 4 CAL NAQ H12 H13 CONECT NAQ 3 CAN CAV H14 CONECT CAV 3 NAQ CAK NAR CONECT CAK 3 CAV CAW H15 CONECT CAW 3 CAK OAA CAY CONECT OAA 1 CAW CONECT CAY 3 CAW CAG CAX CONECT CAG 3 CAY CAE H17 CONECT CAE 3 CAG CAD H18 CONECT CAD 3 CAE CAF H19 CONECT CAF 3 CAD CAX H20 CONECT CAX 3 CAY CAF NAR CONECT NAR 3 CAV CAX H7 CONECT H1 1 CAI CONECT H2 1 CAH CONECT H3 1 CAJ CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 NAP CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 NAQ CONECT H15 1 CAK CONECT H17 1 CAG CONECT H18 1 CAE CONECT H19 1 CAD CONECT H20 1 CAF CONECT H7 1 NAR END HET 0OU 44 HETNAM 0OU 2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin- HETNAM 2 0OU 4(1H)-one FORMUL 0OU C19 H19 Cl2 N3 O1 RESIDUE 0OV 42 CONECT C24 3 C15 N20 N25 CONECT C22 2 C21 N23 CONECT C21 4 C22 N20 H1 H2 CONECT C18 3 C16 C19 H3 CONECT C16 3 C18 C15 O17 CONECT C15 3 C24 C16 C13 CONECT C6 4 C5 C7 H4 H5 CONECT C4 4 C2 C5 H6 H7 CONECT C2 4 C4 C1 C8 H8 CONECT C1 4 C2 H9 H10 H11 CONECT C11 3 O10 N12 N25 CONECT C5 4 C6 C4 H12 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 4 C2 C7 O10 H16 CONECT O10 2 C11 C8 CONECT N12 2 C11 C13 CONECT C13 3 C15 N12 N14 CONECT N14 3 C13 H17 H18 CONECT O17 1 C16 CONECT C19 3 C18 N20 H19 CONECT N20 3 C24 C21 C19 CONECT N23 1 C22 CONECT N25 2 C24 C11 CONECT H1 1 C21 CONECT H2 1 C21 CONECT H3 1 C18 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C2 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 N14 CONECT H18 1 N14 CONECT H19 1 C19 END HET 0OV 42 HETNAM 0OV [4-amino-2-{[(1S,2R)-2-methylcyclohexyl]oxy}-5-oxopyrid HETNAM 2 0OV o[2,3-d]pyrimidin-8(5H)-yl]acetonitrile FORMUL 0OV C16 H19 N5 O2 RESIDUE 0OW 45 CONECT N1 3 C2 H1 H2 CONECT C2 3 N1 C4 O3 CONECT C4 3 C2 C5 C16 CONECT C5 3 C4 N6 N7 CONECT C10 4 C11 C14 O9 H3 CONECT C11 4 C10 C12 H4 H5 CONECT C12 4 C11 C13 H6 H7 CONECT C13 4 C12 C14 H8 H9 CONECT C14 4 C10 C13 H10 H11 CONECT O3 1 C2 CONECT N6 3 C5 H12 H13 CONECT N7 2 C5 C8 CONECT C8 3 N7 O9 N15 CONECT O9 2 C10 C8 CONECT N15 2 C8 C16 CONECT C16 3 C4 N15 O17 CONECT O17 2 C16 C18 CONECT C18 4 O17 C20 C23 H14 CONECT C20 4 C18 C21 H15 H16 CONECT C21 4 C20 C22 H17 H18 CONECT C22 4 C21 C23 H19 H20 CONECT C23 4 C18 C22 O25 H21 CONECT O25 2 C23 H22 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 N6 CONECT H13 1 N6 CONECT H14 1 C18 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 O25 END HET 0OW 45 HETNAM 0OW 4-amino-2-(cyclopentyloxy)-6-{[(1R,2S)-2-hydroxycyclope HETNAM 2 0OW ntyl]oxy}pyrimidine-5-carboxamide FORMUL 0OW C15 H22 N4 O4 RESIDUE 0OX 30 CONECT C2 3 C4 N1 O3 CONECT C4 3 C2 C5 C15 CONECT C5 3 C4 N6 H1 CONECT C10 4 C11 C9 H2 H3 CONECT C11 4 C10 C12 H4 H5 CONECT C12 4 C11 C13 H6 H7 CONECT C13 4 C12 C9 H8 H9 CONECT N1 3 C2 H10 H11 CONECT O3 1 C2 CONECT N6 2 C5 C7 CONECT C7 3 N6 O8 N14 CONECT O8 2 C7 C9 CONECT C9 4 C10 C13 O8 H12 CONECT N14 2 C7 C15 CONECT C15 3 C4 N14 N16 CONECT N16 3 C15 H13 H14 CONECT H1 1 C5 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 N1 CONECT H11 1 N1 CONECT H12 1 C9 CONECT H13 1 N16 CONECT H14 1 N16 END HET 0OX 30 HETNAM 0OX 4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide FORMUL 0OX C10 H14 N4 O2 RESIDUE 0OY 28 CONECT O1 1 C1 CONECT C1 3 O1 N C2 CONECT N 3 C1 C11 C8 CONECT C11 4 N C10 H1 H2 CONECT C10 4 C11 O3 H3 H4 CONECT O3 2 C10 C9 CONECT C9 4 O3 C8 H5 H6 CONECT C8 4 N C9 H7 H8 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H9 CONECT C6 3 C7 C5 H10 CONECT C5 3 C6 O2 C4 CONECT O2 2 C5 H11 CONECT C4 3 C5 C3 H12 CONECT C3 3 C2 C4 H13 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C6 CONECT H11 1 O2 CONECT H12 1 C4 CONECT H13 1 C3 END HET 0OY 28 HETNAM 0OY (4-hydroxyphenyl)(morpholin-4-yl)methanone FORMUL 0OY C11 H13 N1 O3 RESIDUE 0P0 38 CONECT N 4 CA H H2 H3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT N1 3 CD CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 HG CONECT N2 3 C1 CA2 H4 CONECT CA2 4 N2 C2 HA2 HA3 CONECT C2 3 CA2 O2 OXT1 CONECT O2 1 C2 CONECT OXT1 2 C2 HXT1 CONECT H 1 N CONECT H2 1 N CONECT H3 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 SG CONECT H4 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HXT1 1 OXT1 END HET 0P0 38 HETSYN 0P0 glutathione HETNAM 0P0 N-[(4R)-4-ammonio-4-carboxybutanoyl]-L-cysteinylglycine FORMUL 0P0 C10 H18 N3 O6 S1 1+ RESIDUE 0P1 82 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 3 CA1 O3 N2 CONECT O3 1 C9 CONECT CB1 4 CA1 HB11 HB21 HB31 CONECT CA2 4 CB2 N2 P HA2 CONECT CB2 4 CA2 CG HB12 HB22 CONECT CG 4 CB2 CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N2 3 C9 CA2 HN2 CONECT P 4 CA2 O11 O21 OP CONECT O11 1 P CONECT O21 2 P HO2 CONECT CA3 4 CB3 CC OP HA3 CONECT CB3 4 CA3 CG1 HB13 HB23 CONECT CG1 3 CB3 CD11 CD21 CONECT CD11 3 CG1 CE1 HD1 CONECT CD21 3 CG1 CE2 HD2 CONECT CE1 3 CD11 CZ HE1 CONECT CE2 3 CD21 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CC 3 CA3 OS O4 CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 P CA3 CONECT OS 2 CC CS CONECT O4 1 CC CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HA2 1 CA2 CONECT HB12 1 CB2 CONECT HB22 1 CB2 CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN2 1 N2 CONECT HO2 1 O21 CONECT HA3 1 CA3 CONECT HB13 1 CB3 CONECT HB23 1 CB3 CONECT HD1 1 CD11 CONECT HD2 1 CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET 0P1 82 HETSYN 0P1 Cbz-Ala-Ala-Leu(P)-(O)-Phe-OMe HETNAM 0P1 N-[(benzyloxy)carbonyl]-L-alanyl-N-{(1S)-1-[(R)-[(1R)-1 HETNAM 2 0P1 -benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-me HETNAM 3 0P1 thylbutyl}-L-alaninamide FORMUL 0P1 C29 H40 N3 O9 P1 RESIDUE 0P2 49 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C CA1 HN2 CONECT CA1 4 N1 CB1 B HA1 CONECT CB1 4 CA1 CG1 CG2 HB CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT B 3 CA1 O11 O21 CONECT O11 2 B HO1 CONECT O21 2 B HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN2 1 N1 CONECT HA1 1 CA1 CONECT HB 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HO1 1 O11 CONECT HO2 1 O21 END HET 0P2 49 HETSYN 0P2 ZAIB HETNAM 0P2 N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboran HETNAM 2 0P2 yl)-2-methylbutyl]-L-alaninamide FORMUL 0P2 C16 H25 B1 N2 O5 RESIDUE 0P4 41 CONECT CAH 3 CAR CAT H1 CONECT CAR 3 CAH CL1 CAG CONECT CL1 1 CAR CONECT CAG 3 CAR CAS H2 CONECT CAS 3 CAG CL2 CAI CONECT CL2 1 CAS CONECT CAI 3 CAS CAT H3 CONECT CAT 3 CAH CAI CAM CONECT CAM 4 CAT NAO H4 H5 CONECT NAO 3 CAM CAK H6 CONECT CAK 4 NAO CAJ H8 H9 CONECT CAJ 4 CAK CAL H10 H11 CONECT CAL 4 CAJ NAP H12 H13 CONECT NAP 3 CAL CAU H14 CONECT CAU 3 NAP NAQ NAN CONECT NAQ 3 CAU CAW H15 CONECT CAW 3 NAQ CAF CAV CONECT CAF 3 CAW CAD H16 CONECT CAD 3 CAF CAC H17 CONECT CAC 3 CAD CAE H18 CONECT CAE 3 CAC CAV H19 CONECT CAV 3 CAW CAE NAN CONECT NAN 2 CAU CAV CONECT H1 1 CAH CONECT H2 1 CAG CONECT H3 1 CAI CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 NAO CONECT H8 1 CAK CONECT H9 1 CAK CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 NAP CONECT H15 1 NAQ CONECT H16 1 CAF CONECT H17 1 CAD CONECT H18 1 CAC CONECT H19 1 CAE END HET 0P4 41 HETNAM 0P4 N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane HETNAM 2 0P4 -1,3-diamine FORMUL 0P4 C17 H18 Cl2 N4 RESIDUE 0P5 56 CONECT CL1 1 CAY CONECT CAY 3 CL1 CAJ CBD CONECT CAJ 3 CAY CAZ H1 CONECT CAZ 3 CAJ OAV CAF CONECT OAV 2 CAZ CAA CONECT CAA 4 OAV H2 H3 H4 CONECT CAF 3 CAZ CAG H5 CONECT CAG 3 CAF CBD H6 CONECT CBD 3 CAY CAG OAW CONECT OAW 2 CBD C4 CONECT C4 3 OAW C5 N3 CONECT C5 3 C4 C6 H7 CONECT N3 2 C4 C2 CONECT C2 3 N3 N N1 CONECT N 3 C2 CA CAM CONECT CA 4 N C H8 H9 CONECT CAM 4 N CAL H10 H11 CONECT CAL 4 CAM NAS H12 H13 CONECT NAS 3 CAL C H14 CONECT C 3 CA NAS O CONECT O 1 C CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAT CONECT NAT 3 C6 CAN H15 CONECT CAN 4 NAT CBC H16 H17 CONECT CBC 3 CAN NAU NAR CONECT NAU 3 CBC CBG H18 CONECT CBG 3 NAU CAI CBF CONECT CAI 3 CBG CAE H19 CONECT CAE 3 CAI CAD H20 CONECT CAD 3 CAE CAH H21 CONECT CAH 3 CAD CBF H22 CONECT CBF 3 CBG CAH NAR CONECT NAR 2 CBC CBF CONECT H1 1 CAJ CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 C5 CONECT H8 1 CA CONECT H9 1 CA CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 NAS CONECT H15 1 NAT CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 NAU CONECT H19 1 CAI CONECT H20 1 CAE CONECT H21 1 CAD CONECT H22 1 CAH END HET 0P5 56 HETNAM 0P5 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4- HETNAM 2 0P5 methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one FORMUL 0P5 C23 H22 Cl1 N7 O3 RESIDUE 0P6 20 CONECT CAE 3 CAG CAI H1 CONECT CAG 3 CAE CAK H2 CONECT CAK 3 CAG CAF CAL CONECT CAF 3 CAK CAC H3 CONECT CAC 3 CAF CAD H4 CONECT CAD 3 CAC CAJ H5 CONECT CAJ 3 CAD OAB CAL CONECT OAB 2 CAJ H6 CONECT CAL 3 CAK CAJ NAH CONECT NAH 2 CAL CAI CONECT CAI 3 CAE NAH NAA CONECT NAA 3 CAI H7 H8 CONECT H1 1 CAE CONECT H2 1 CAG CONECT H3 1 CAF CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 OAB CONECT H7 1 NAA CONECT H8 1 NAA END HET 0P6 20 HETNAM 0P6 2-aminoquinolin-8-ol FORMUL 0P6 C9 H8 N2 O1 RESIDUE 0P8 48 CONECT CAA 4 OAS H1 H2 H3 CONECT OAS 2 CAA CAX CONECT CAX 3 OAS CAU CAW CONECT CAU 3 CAX BR1 CAI CONECT BR1 1 CAU CONECT CAI 3 CAU CAT H4 CONECT CAT 3 CAI BR2 CAJ CONECT BR2 1 CAT CONECT CAJ 3 CAT CAW H5 CONECT CAW 3 CAX CAJ CAO CONECT CAO 4 CAW NAP H6 H7 CONECT NAP 3 CAO CAM H8 CONECT CAM 4 NAP CAL H10 H11 CONECT CAL 4 CAM CAN H12 H13 CONECT CAN 4 CAL NAQ H14 H15 CONECT NAQ 3 CAN CAV H16 CONECT CAV 3 NAQ CAK NAR CONECT CAK 3 CAV CAY H17 CONECT CAY 3 CAK OAB CBA CONECT OAB 1 CAY CONECT CBA 3 CAY CAH CAZ CONECT CAH 3 CBA CAF H19 CONECT CAF 3 CAH CAE H20 CONECT CAE 3 CAF CAG H21 CONECT CAG 3 CAE CAZ H22 CONECT CAZ 3 CBA CAG NAR CONECT NAR 3 CAV CAZ H9 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAI CONECT H5 1 CAJ CONECT H6 1 CAO CONECT H7 1 CAO CONECT H8 1 NAP CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 NAQ CONECT H17 1 CAK CONECT H19 1 CAH CONECT H20 1 CAF CONECT H21 1 CAE CONECT H22 1 CAG CONECT H9 1 NAR END HET 0P8 48 HETNAM 0P8 2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino) HETNAM 2 0P8 quinolin-4(1H)-one FORMUL 0P8 C20 H21 Br2 N3 O2 RESIDUE 0PA 21 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C3 C6 H7 H7A CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 END HET 0PA 21 HETNAM 0PA cyclopentylacetic acid FORMUL 0PA C7 H12 O2 RESIDUE 0PC 51 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 3 CA1 O3 CM CONECT O3 1 C9 CONECT CB1 4 CA1 HB1 HB21 HB31 CONECT CM 4 C9 CL1 HM1 HM2 CONECT CL1 1 CM CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HM1 1 CM CONECT HM2 1 CM END HET 0PC 51 HETSYN 0PC ZPACK HETNAM 0PC Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-chloro-1-methyl- HETNAM 2 0PC 2-oxopropyl]-L-phenylalaninamide FORMUL 0PC C21 H23 Cl1 N2 O4 RESIDUE 0PF 47 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H8 CONECT C8 3 C3 C7 H9 CONECT C9 3 C6 C10 C26 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 C25 CONECT N13 3 C12 C14 S15 CONECT C14 4 N13 H12 H13 H14 CONECT S15 4 N13 O16 O17 C18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 S15 C19 C24 CONECT C19 3 C18 N20 H15 CONECT N20 2 C19 N21 CONECT N21 3 N20 C22 C24 CONECT C22 4 N21 C23 H16 H17 CONECT C23 4 C22 H18 H19 H20 CONECT C24 3 C18 N21 C25 CONECT C25 3 C12 C24 C26 CONECT C26 3 C9 C25 H21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C19 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C26 END HET 0PF 47 HETNAM 0PF 1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[ HETNAM 2 0PF 4,3-c][2,1]benzothiazine 4,4-dioxide FORMUL 0PF C20 H21 N3 O2 S1 RESIDUE 0PI 65 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 C HN2 CONECT C 4 N P H1 H2 CONECT P 4 C O11 O21 OS CONECT O11 1 P CONECT O21 2 P HO2 CONECT OS 2 P CA CONECT CA 4 OS C9 CB HA CONECT C9 3 CA O N1 CONECT O 1 C9 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C9 CA1 H CONECT CA1 4 N1 CC CB1 HA1 CONECT CC 3 CA1 O3 OXT CONECT O3 1 CC CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 4 CB1 CD11 CD21 HG1 CONECT CD11 4 CG1 HD14 HD15 HD16 CONECT CD21 4 CG1 HD24 HD25 HD26 CONECT OXT 2 CC HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT HN2 1 N CONECT H1 1 C CONECT H2 1 C CONECT HO2 1 O21 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HG1 1 CG1 CONECT HD14 1 CD11 CONECT HD15 1 CD11 CONECT HD16 1 CD11 CONECT HD24 1 CD21 CONECT HD25 1 CD21 CONECT HD26 1 CD21 CONECT HXT 1 OXT END HET 0PI 65 HETSYN 0PI ZGP(O)LL HETNAM 0PI N-[(2R,4S)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9 HETNAM 2 0PI -phenyl-3,8-dioxa-6-aza-4-phosphanonan-1-oyl]-L-leucine FORMUL 0PI C21 H33 N2 O8 P1 RESIDUE 0PJ 66 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 C HN2 CONECT C 4 N P H1 H2 CONECT P 4 C O11 O21 N1 CONECT O11 1 P CONECT O21 2 P HO2 CONECT N1 3 P CA H CONECT CA 4 N1 C9 CB HA CONECT C9 3 CA O N2 CONECT O 1 C9 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N2 3 C9 CA1 H3 CONECT CA1 4 N2 CC CB1 HA1 CONECT CC 3 CA1 O3 OXT CONECT O3 1 CC CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD11 CD21 HG1 CONECT CD11 4 CG1 HD14 HD15 HD16 CONECT CD21 4 CG1 HD24 HD25 HD26 CONECT OXT 2 CC HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT HN2 1 N CONECT H1 1 C CONECT H2 1 C CONECT HO2 1 O21 CONECT H 1 N1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H3 1 N2 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG1 1 CG1 CONECT HD14 1 CD11 CONECT HD15 1 CD11 CONECT HD16 1 CD11 CONECT HD24 1 CD21 CONECT HD25 1 CD21 CONECT HD26 1 CD21 CONECT HXT 1 OXT END HET 0PJ 66 HETSYN 0PJ ZGPLL HETNAM 0PJ N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 0PJ sphoryl]-L-leucyl-L-leucine FORMUL 0PJ C21 H34 N3 O7 P1 RESIDUE 0PK 70 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA HN2 CONECT CA 4 N P CB HA CONECT P 4 CA O1P O2P N1 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 P CA1 H CONECT CA1 4 N1 C CB1 HA1 CONECT C 3 CA1 O N2 CONECT O 1 C CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 4 CB1 CD11 CD21 HG CONECT CD11 4 CG1 HD11 HD12 HD13 CONECT CD21 4 CG1 HD21 HD22 HD23 CONECT N2 3 C CA2 H1 CONECT CA2 4 N2 C9 CB2 HA2 CONECT C9 3 CA2 O3 OXT CONECT O3 1 C9 CONECT CB2 4 CA2 HB11 HB22 HB31 CONECT OXT 2 C9 HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT HN2 1 N CONECT HA 1 CA CONECT HOP2 1 O2P CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HG 1 CG1 CONECT HD11 1 CD11 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD21 1 CD21 CONECT HD22 1 CD21 CONECT HD23 1 CD21 CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB11 1 CB2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HXT 1 OXT END HET 0PK 70 HETSYN 0PK ZFPLA HETNAM 0PK N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenyleth HETNAM 2 0PK yl](hydroxy)phosphoryl]-L-leucyl-L-alanine FORMUL 0PK C25 H34 N3 O7 P1 RESIDUE 0PO 104 CONECT C 3 O1 C2 N CONECT O1 1 C CONECT N1 2 C2 C10 CONECT C2 3 C N1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 H4 CONECT C5 3 C6 C9 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 C4 C5 C10 CONECT C10 3 N1 C8 C9 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O N2 CONECT O 1 C1 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N2 3 C1 CA1 H1 CONECT CA1 4 N2 CC CB1 HA1 CONECT CC 4 CA1 OXT CM HC CONECT OXT 2 CC HOR CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 CC N11 HM1 HM2 CONECT N11 3 CM C21 C61 CONECT C21 4 N11 C31 CD H2 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 S H41 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N11 C51 H61 H62 CONECT CD 3 C21 O2 N3 CONECT O2 1 CD CONECT N12 2 C22 C62 CONECT C22 3 N12 C32 H21 CONECT C32 3 C22 C42 CE CONECT C42 3 C32 C52 H42 CONECT C52 3 C42 C62 H53 CONECT C62 3 N12 C52 H63 CONECT CE 4 C32 S H11 H2A CONECT S 2 C41 CE CONECT N3 3 CD C1' HN CONECT C1' 4 N3 C2' C3' C4' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT C4' 4 C1' H4'1 H4'2 H4'3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1 1 N2 CONECT HA1 1 CA1 CONECT HC 1 CC CONECT HOR 1 OXT CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT H2 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H21 1 C22 CONECT H42 1 C42 CONECT H53 1 C52 CONECT H63 1 C62 CONECT H11 1 CE CONECT H2A 1 CE CONECT HN 1 N3 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET 0PO 104 HETNAM 0PO N-[(1R)-1-{[(1S,2S)-1-benzyl-3-{(2R,4S)-2-(tert-butylca HETNAM 2 0PO rbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl HETNAM 3 0PO }-2-hydroxypropyl]carbamoyl}-2-methylpropyl]quinoline-2 HETNAM 4 0PO -carboxamide FORMUL 0PO C41 H52 N6 O4 S1 RESIDUE 0PP 99 CONECT C 3 O C2 N CONECT O 1 C CONECT N1 2 C2 C8A CONECT C2 3 C N1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N2 3 C1 CA1 H1 CONECT CA1 4 N2 C9 CB1 HA1 CONECT C9 4 CA1 OXT CM HC CONECT OXT 2 C9 HOR CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C9 N' HM2 HM3 CONECT N' 3 CM C' HN'2 CONECT C' 3 N' O' C2' CONECT O' 1 C' CONECT C2' 4 C' CT1 C1' H2' CONECT CT1 4 C2' CT2 CT3 CT4 CONECT CT2 4 CT1 HT21 HT22 HT23 CONECT CT3 4 CT1 HT31 HT32 HT33 CONECT CT4 4 CT1 HT41 HT42 HT43 CONECT C1' 4 C2' CC H1'1 H1'2 CONECT CC 3 C1' O2 N3 CONECT O2 1 CC CONECT N3 3 CC C31 HN CONECT C31 4 N3 C41 C21 H31 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 C41 H51 H52 H53 CONECT C21 4 C31 C11 H21 H22 CONECT C11 4 C21 H11 H12 H13 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1 1 N2 CONECT HA1 1 CA1 CONECT HC 1 C9 CONECT HOR 1 OXT CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN'2 1 N' CONECT H2' 1 C2' CONECT HT21 1 CT2 CONECT HT22 1 CT2 CONECT HT23 1 CT2 CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HT33 1 CT3 CONECT HT41 1 CT4 CONECT HT42 1 CT4 CONECT HT43 1 CT4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HN 1 N3 CONECT H31 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H53 1 C51 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 END HET 0PP 99 HETNAM 0PP (2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2- HETNAM 2 0PP hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threon HETNAM 3 0PP yl]amino}butyl]butanediamide FORMUL 0PP C37 H51 N5 O6 RESIDUE 0PQ 66 CONECT N 3 C20 HN1 HN2 CONECT C20 4 N P CB HA CONECT P 4 C20 O1P O2P CM CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CB 4 C20 CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 P CA1 HM1 HM2 CONECT CA1 4 CM CB1 C21 HA1 CONECT CB1 4 CA1 CG1 HB11 HB21 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 HZ1 CONECT C21 3 CA1 O7 N1 CONECT O7 1 C21 CONECT N1 3 C21 CA H CONECT CA 4 N1 C CB2 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB2 4 CA CG2 HB22 HB3 CONECT CG2 3 CB2 CD12 CD22 CONECT CD12 3 CG2 CE12 HD12 CONECT CD22 3 CG2 CE22 HD22 CONECT CE12 3 CD12 CZ2 HE12 CONECT CE22 3 CD22 CZ2 HE22 CONECT CZ2 3 CE12 CE22 HZ2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 C20 CONECT HOP2 1 O2P CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ1 CONECT H 1 N1 CONECT HA2 1 CA CONECT HB22 1 CB2 CONECT HB3 1 CB2 CONECT HD12 1 CD12 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE22 1 CE22 CONECT HZ2 1 CZ2 CONECT HXT 1 OXT END HET 0PQ 66 HETNAM 0PQ N-{(2R)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)pho HETNAM 2 0PQ sphoryl]-2-benzylpropanoyl}-L-phenylalanine FORMUL 0PQ C27 H31 N2 O5 P1 RESIDUE 0PX 95 CONECT O 1 C CONECT C 3 O C2 N CONECT N1 2 C2 C8A CONECT C2 3 C N1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 N1 C4A C8 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT N2 3 C1 CA1 H1 CONECT CA1 4 N2 CB1 CH HA1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 CD2 HG CONECT CD1 4 CG1 CE1 HD12 HD13 CONECT CD2 4 CG1 CE2 HD23 HD24 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA1 OH CB11 HH CONECT OH 2 CH HO CONECT CB11 4 CH CA' HB11 HB12 CONECT CA' 4 CB11 CB' C9 HA' CONECT CB' 4 CA' CG11 CG2 HB' CONECT CG11 4 CB' HG11 HG12 HG13 CONECT CG2 4 CB' HG21 HG22 HG23 CONECT C9 3 CA' O2 N3 CONECT O2 1 C9 CONECT N3 3 C9 C11 HN2 CONECT C11 4 N3 C21 H11 H12 CONECT C21 4 C11 C31 C41 C51 CONECT C31 4 C21 H31 H32 H33 CONECT C41 4 C21 H41 H42 H43 CONECT C51 4 C21 H51 H52 H53 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT H1 1 N2 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD24 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HB11 1 CB11 CONECT HB12 1 CB11 CONECT HA' 1 CA' CONECT HB' 1 CB' CONECT HG11 1 CG11 CONECT HG12 1 CG11 CONECT HG13 1 CG11 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN2 1 N3 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H43 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H53 1 C51 END HET 0PX 95 HETSYN 0PX U92163 HETNAM 0PX N~1~-{(1S,2S,4S)-1-(cyclohexylmethyl)-4-[(2,2-dimethylp HETNAM 2 0PX ropyl)carbamoyl]-2-hydroxy-5-methylhexyl}-N~2~-(quinoli HETNAM 3 0PX n-2-ylcarbonyl)-L-aspartamide FORMUL 0PX C34 H51 N5 O5 RESIDUE 0PY 11 CONECT C5 3 N1 C4 H5 CONECT N1 2 C5 C1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 N1 C2 H1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 0PY 11 HETSYN 0PY Azabenzene, Azine HETNAM 0PY pyridine FORMUL 0PY C5 H5 N1 RESIDUE 0PZ 19 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C5 H8 H9 CONECT C5 4 C4 O C6 H10 CONECT O 2 C5 C6 CONECT C6 4 C5 O H11 H12 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 END HET 0PZ 19 HETNAM 0PZ (2R)-2-butyloxirane FORMUL 0PZ C6 H12 O1 RESIDUE 0Q1 42 CONECT CAU 4 CAT H1 H2 H3 CONECT CAT 3 CAU OAV CAC CONECT OAV 2 CAT NAW CONECT NAW 2 OAV CAB CONECT CAB 3 NAW CAA CAC CONECT CAA 4 CAB H4 H5 H6 CONECT CAC 3 CAT CAB CAD CONECT CAD 3 CAC CAR CAE CONECT CAR 3 CAD CAQ H7 CONECT CAQ 3 CAR CAG CAJ CONECT CAE 3 CAD CAF H8 CONECT CAF 3 CAE CAG H9 CONECT CAG 3 CAQ CAF CAH CONECT CAH 4 CAG CAI H10 H11 CONECT CAI 4 CAH CAJ H12 H13 CONECT CAJ 4 CAQ CAI OAS CAK CONECT OAS 2 CAJ H14 CONECT CAK 3 CAJ CAL CAP CONECT CAL 3 CAK CAM H15 CONECT CAM 3 CAL CAN H16 CONECT CAN 3 CAM CAO H17 CONECT CAO 3 CAN CAP H18 CONECT CAP 3 CAK CAO H19 CONECT H1 1 CAU CONECT H2 1 CAU CONECT H3 1 CAU CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAR CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAH CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 CAI CONECT H14 1 OAS CONECT H15 1 CAL CONECT H16 1 CAM CONECT H17 1 CAN CONECT H18 1 CAO CONECT H19 1 CAP END HET 0Q1 42 HETNAM 0Q1 (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihy HETNAM 2 0Q1 dro-1H-inden-1-ol FORMUL 0Q1 C20 H19 N1 O2 RESIDUE 0Q2 38 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 N3 N10 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 N6 H4 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 N22 CONECT C8 3 C7 C9 C20 CONECT C9 3 C4 C8 N10 CONECT N10 3 C2 C9 C11 CONECT C11 4 N10 C13 C18 H6 CONECT C13 4 C11 C14 H7 H8 CONECT C14 4 C13 C15 H9 H10 CONECT C15 4 C14 C16 H11 H12 CONECT C16 4 C15 C18 O19 H13 CONECT C18 4 C11 C16 H14 H15 CONECT O19 2 C16 H16 CONECT C20 4 C8 C21 H17 H5 CONECT C21 3 C20 N22 H18 CONECT N22 2 C7 C21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C5 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 O19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H5 1 C20 END HET 0Q2 38 HETNAM 0Q2 (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin- HETNAM 2 0Q2 1(8H)-yl)cyclohexanol FORMUL 0Q2 C15 H18 N4 O1 RESIDUE 0Q4 129 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 CG2 HB CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 4 CA2 N3 HC1 HC2 CONECT CB2 4 CA2 CG3 HB1 HB21 CONECT CG3 4 CB2 CD1 CD2 HG CONECT CD1 4 CG3 HD11 HD12 HD13 CONECT CD2 4 CG3 HD21 HD22 HD23 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 3 CA3 O2 N4 CONECT O2 1 C3 CONECT CB3 4 CA3 CG4 HB22 HB31 CONECT CG4 3 CB3 CD11 CD21 CONECT CD11 3 CG4 CE1 HD1 CONECT CD21 3 CG4 CE2 HD24 CONECT CE1 3 CD11 CZ1 HE1 CONECT CE2 3 CD21 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ CONECT N4 3 C3 CA4 H4 CONECT CA4 4 N4 C4 CB4 HA4 CONECT C4 3 CA4 O3 N5 CONECT O3 1 C4 CONECT CB4 4 CA4 CG5 HB23 HB32 CONECT CG5 4 CB4 CD3 HG24 HG31 CONECT CD3 3 CG5 OE1 OE2 CONECT OE1 1 CD3 CONECT OE2 2 CD3 HE21 CONECT N5 3 C4 CA5 H5 CONECT CA5 4 N5 C5 CB5 HA5 CONECT C5 3 CA5 O4 N6 CONECT O4 1 C5 CONECT CB5 4 CA5 HB11 HB24 HB33 CONECT N6 3 C5 CA6 H6 CONECT CA6 4 N6 C6 CB6 HA6 CONECT C6 3 CA6 O5 N7 CONECT O5 1 C6 CONECT CB6 4 CA6 CG6 HB25 HB34 CONECT CG6 4 CB6 CD4 HG25 HG32 CONECT CD4 4 CG6 CE HD25 HD31 CONECT CE 4 CD4 HE11 HE22 HE3 CONECT N7 3 C6 HN1 HN21 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HC1 1 C2 CONECT HC2 1 C2 CONECT HB1 1 CB2 CONECT HB21 1 CB2 CONECT HG 1 CG3 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB22 1 CB3 CONECT HB31 1 CB3 CONECT HD1 1 CD11 CONECT HD24 1 CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ1 CONECT H4 1 N4 CONECT HA4 1 CA4 CONECT HB23 1 CB4 CONECT HB32 1 CB4 CONECT HG24 1 CG5 CONECT HG31 1 CG5 CONECT HE21 1 OE2 CONECT H5 1 N5 CONECT HA5 1 CA5 CONECT HB11 1 CB5 CONECT HB24 1 CB5 CONECT HB33 1 CB5 CONECT H6 1 N6 CONECT HA6 1 CA6 CONECT HB25 1 CB6 CONECT HB34 1 CB6 CONECT HG25 1 CG6 CONECT HG32 1 CG6 CONECT HD25 1 CD4 CONECT HD31 1 CD4 CONECT HE11 1 CE CONECT HE22 1 CE CONECT HE3 1 CE CONECT HN1 1 N7 CONECT HN21 1 N7 END HET 0Q4 129 HETSYN 0Q4 Inhibitor analogues of CA-p2 HETNAM 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-val HETNAM 2 0Q4 yl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutam HETNAM 3 0Q4 yl-L-alanyl-L-norleucinamide FORMUL 0Q4 C40 H70 N11 O8 1+ RESIDUE 0Q5 91 CONECT O4 1 C27 CONECT C27 3 O4 N3 C CONECT N3 3 C27 C36 C28 CONECT C36 4 N3 C35 H1 H2 CONECT C35 4 C36 C30 H3 H4 CONECT C30 3 C35 C31 C29 CONECT C31 3 C30 C32 H5 CONECT C32 3 C31 C33 H6 CONECT C33 3 C32 C34 H7 CONECT C34 3 C33 C29 H8 CONECT C29 3 C30 C34 C28 CONECT C28 4 N3 C29 H9 H10 CONECT C 3 C27 C5 C1 CONECT C5 3 C C6 C4 CONECT C6 3 C5 C8 C7 CONECT C8 3 C6 C9 N1 CONECT C9 4 C8 C10 H11 H12 CONECT C10 4 C9 C11 H13 H14 CONECT C11 4 C10 C12 H15 H16 CONECT C12 4 C11 H17 H18 H19 CONECT N1 3 C8 C13 N CONECT C13 3 N1 C18 C14 CONECT C18 3 C13 C17 H20 CONECT C17 3 C18 C16 H21 CONECT C16 3 C17 C15 H22 CONECT C15 3 C16 C14 H23 CONECT C14 3 C13 C15 H24 CONECT N 2 N1 C7 CONECT C7 3 C6 N C19 CONECT C19 4 C7 O H25 H26 CONECT O 2 C19 H27 CONECT C4 3 C5 C3 H28 CONECT C3 3 C4 C2 H29 CONECT C2 3 C3 C1 C20 CONECT C1 3 C C2 H30 CONECT C20 3 C2 O1 N2 CONECT O1 1 C20 CONECT N2 3 C20 S H31 CONECT S 4 N2 O2 O3 C21 CONECT O2 1 S CONECT O3 1 S CONECT C21 4 S C22 H32 H33 CONECT C22 4 C21 SI1 H34 H35 CONECT SI1 4 C22 C26 C25 C24 CONECT C26 4 SI1 H36 H37 H38 CONECT C25 4 SI1 H39 H40 H41 CONECT C24 4 SI1 H42 H43 H44 CONECT H1 1 C36 CONECT H2 1 C36 CONECT H3 1 C35 CONECT H4 1 C35 CONECT H5 1 C31 CONECT H6 1 C32 CONECT H7 1 C33 CONECT H8 1 C34 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C18 CONECT H21 1 C17 CONECT H22 1 C16 CONECT H23 1 C15 CONECT H24 1 C14 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 O CONECT H28 1 C4 CONECT H29 1 C3 CONECT H30 1 C1 CONECT H31 1 N2 CONECT H32 1 C21 CONECT H33 1 C21 CONECT H34 1 C22 CONECT H35 1 C22 CONECT H36 1 C26 CONECT H37 1 C26 CONECT H38 1 C26 CONECT H39 1 C25 CONECT H40 1 C25 CONECT H41 1 C25 CONECT H42 1 C24 CONECT H43 1 C24 CONECT H44 1 C24 END HET 0Q5 91 HETNAM 0Q5 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]- HETNAM 2 0Q5 3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trim HETNAM 3 0Q5 ethylsilyl)ethyl]sulfonyl}benzamide FORMUL 0Q5 C36 H44 N4 O5 S1 Si1 RESIDUE 0QA 28 CONECT O2 1 N3 CONECT N3 2 O2 N2 CONECT N2 3 N3 C10 C9 CONECT C10 4 N2 H1 H2 H3 CONECT C9 4 N2 C8 H4 H5 CONECT C8 4 C9 C7 H6 H7 CONECT C7 4 C8 C6 H8 H9 CONECT C6 3 C7 O1 C5 CONECT O1 1 C6 CONECT C5 3 C6 C1 C4 CONECT C1 3 C5 C2 H10 CONECT C2 3 C1 C3 H11 CONECT C3 3 C2 N1 H12 CONECT N1 2 C3 C4 CONECT C4 3 C5 N1 H13 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C4 END HET 0QA 28 HETNAM 0QA 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one FORMUL 0QA C10 H13 N3 O2 RESIDUE 0QB 102 CONECT C1 4 N H11 H12 H13 CONECT C2 4 N H21 H22 H23 CONECT C 3 O N CA CONECT O 1 C CONECT N 3 C1 C2 C CONECT N1 3 C3 CA CB CONECT C3 3 N1 O1 CN CONECT O1 1 C3 CONECT CA 4 C N1 HA2 HA3 CONECT CB 4 N1 CG2 CG HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C4 3 O2 CA1 N2 CONECT O2 1 C4 CONECT CA1 4 C4 CN CB1 HA CONECT CN 4 C3 CA1 HN2 HN3 CONECT CB1 4 CA1 CG1 HB1 HB2 CONECT CG1 3 CB1 CD21 ND1 CONECT CD21 3 CG1 SE2 HD21 CONECT SE2 2 CD21 CE11 CONECT CE11 3 SE2 ND1 NZ CONECT ND1 2 CG1 CE11 CONECT NZ 3 CE11 HNZ1 HNZ2 CONECT C11 4 C21 O11 C32 H121 CONECT C21 4 C11 C31 N2 H2 CONECT C31 4 C21 C1' H31 H32 CONECT C1' 4 C31 C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N2 3 C4 C21 HN22 CONECT O11 2 C11 HO1 CONECT N11 3 C22 C5 CM1 CONECT C22 3 N11 O21 C32 CONECT O21 1 C22 CONECT C32 4 C11 C22 C41 H321 CONECT C41 4 C32 C5 H41 H42 CONECT C5 4 N11 C41 CM2 CM3 CONECT CM1 4 N11 HM11 HM12 HM13 CONECT CM2 4 C5 HM21 HM22 HM23 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA 1 CA1 CONECT HN2 1 CN CONECT HN3 1 CN CONECT HB1 1 CB1 CONECT HB2 1 CB1 CONECT HD21 1 CD21 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT H121 1 C11 CONECT H2 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN22 1 N2 CONECT HO1 1 O11 CONECT H321 1 C32 CONECT H41 1 C41 CONECT H42 1 C41 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET 0QB 102 HETSYN 0QB P2-P3 butanediamide renin inhibitor (3) HETNAM 0QB (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S) HETNAM 2 0QB -1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl HETNAM 3 0QB -2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2- HETNAM 4 0QB oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide FORMUL 0QB C36 H54 N6 O5 S1 RESIDUE 0QE 5 CONECT C1 4 CL1 H HA HB CONECT CL1 1 C1 CONECT H 1 C1 CONECT HA 1 C1 CONECT HB 1 C1 END HET 0QE 5 HETSYN 0QE Chloro Methyl group HETNAM 0QE chloromethane FORMUL 0QE C1 H3 Cl1 RESIDUE 0QF 96 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 S CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT S 4 N4 O1S O2S N CONECT O1S 1 S CONECT O2S 1 S CONECT N 3 S CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 S1 HA1 CONECT C1 3 CA1 O2 N2 CONECT O2 1 C1 CONECT S1 2 CA1 C11 CONECT C11 4 S1 C21 H11 H12 CONECT C21 4 C11 H211 H221 H23 CONECT C12 4 N2 C22 C7' H13 CONECT N2 3 C1 C12 HN1 CONECT C22 4 C12 O21 C31 H2 CONECT O21 2 C22 HO2 CONECT C31 4 C22 O3 C4 H3 CONECT O3 2 C31 HO3 CONECT C4 4 C31 C51 H41 H42 CONECT C51 4 C4 C61 C7 H5 CONECT C61 4 C51 H611 H621 H63 CONECT C7 4 C51 H71 H72 H73 CONECT C7' 4 C12 C1' H7'1 H7'2 CONECT C1' 4 C7' C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C5' 4 C6' C4' H5'1 H5'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H211 1 C21 CONECT H221 1 C21 CONECT H23 1 C21 CONECT H13 1 C12 CONECT HN1 1 N2 CONECT H2 1 C22 CONECT HO2 1 O21 CONECT H3 1 C31 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C51 CONECT H611 1 C61 CONECT H621 1 C61 CONECT H63 1 C61 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET 0QF 96 HETSYN 0QF PD-133,450 HETNAM 0QF N-[(1R)-2-{[(1R,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydro HETNAM 2 0QF xy-5-methylhexyl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-N HETNAM 3 0QF alpha-(morpholin-4-ylsulfonyl)-D-phenylalaninamide FORMUL 0QF C31 H52 N4 O7 S2 RESIDUE 0QG 55 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C1 CA2 H1 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 OXT CONECT O2 1 C2 CONECT CB2 4 CA2 CG11 CG21 HB CONECT CG11 4 CB2 CD1 HG14 HG15 CONECT CG21 4 CB2 HG24 HG25 HG26 CONECT CD1 4 CG11 HD11 HD12 HD13 CONECT OXT 2 C2 HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB 1 CB2 CONECT HG14 1 CG11 CONECT HG15 1 CG11 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET 0QG 55 HETNAM 0QG 3-methyl-L-valyl-L-prolyl-L-isoleucine FORMUL 0QG C17 H31 N3 O4 RESIDUE 0QH 73 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N2 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 4 N2 C3 C1M CA2 CONECT N2 3 C N1 HN22 CONECT C3 4 N1 C11 H1 H2A CONECT C11 3 C3 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C1M 4 N1 H1M1 H1M2 H1M3 CONECT CA2 4 N1 CA1 HA21 HA22 CONECT CA1 3 CA2 O2 N11 CONECT O2 1 CA1 CONECT C12 3 N11 C22 C61 CONECT N11 3 CA1 C12 HN12 CONECT C22 3 C12 C32 H21 CONECT C32 3 C22 C41 H31 CONECT C41 3 C32 C51 C1' CONECT C51 3 C41 C61 H51 CONECT C61 3 C12 C51 H61 CONECT C1' 4 C41 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN22 1 N2 CONECT H1 1 C3 CONECT H2A 1 C3 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HN12 1 N11 CONECT H21 1 C22 CONECT H31 1 C32 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET 0QH 73 HETNAM 0QH (1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]a HETNAM 2 0QH mino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl) HETNAM 3 0QH amino]pentanoyl}diazanium FORMUL 0QH C27 H36 F3 N4 O3 1+ RESIDUE 0QI 48 CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C1 CH C3 H2 CONECT CH 4 C2 S HH1 HH2 CONECT S 2 CH HS CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 CM C5 H4 CONECT CM 4 C4 HM1 HM2 HM3 CONECT C5 4 C4 H51 H52 H53 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C6 CONECT OXT 2 C HXT CONECT C6 4 OH HC1 HC2 HC3 CONECT H2 1 C2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT HS 1 S CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT HC1 1 C6 CONECT HC2 1 C6 CONECT HC3 1 C6 END HET 0QI 48 HETNAM 0QI O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]- HETNAM 2 0QI L-tyrosine FORMUL 0QI C17 H25 N1 O4 S1 RESIDUE 0QJ 73 CONECT C2 3 N3 N1 H1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H2 CONECT CBA 4 CAZ H3 H4 H5 CONECT CAZ 4 CBA CBB CBC CAY CONECT CBB 4 CAZ H6 H7 H8 CONECT CBC 4 CAZ H9 H10 H11 CONECT CAY 3 CAZ CBD CAX CONECT CBD 3 CAY CBE H12 CONECT CBE 3 CBD CAV H13 CONECT CAX 3 CAY CAW H14 CONECT CAW 3 CAX CAV H15 CONECT CAV 3 CBE CAW NAU CONECT NAU 3 CAV CAT H16 CONECT CAT 3 NAU OBF NAS CONECT OBF 1 CAT CONECT NAS 3 CAT CAR H17 CONECT CAR 4 NAS CAQ H18 H19 CONECT CAQ 4 CAR CAP H20 H21 CONECT CAP 4 CAQ NAN H22 H23 CONECT NAN 3 CAP CAO CAM CONECT CAO 4 NAN H25 H26 H27 CONECT CAM 4 NAN CAL H28 H29 CONECT CAL 4 CAM OBG CAJ H30 CONECT OBG 2 CAL CAG CONECT CAJ 4 CAL OAK CAH H31 CONECT OAK 2 CAJ H32 CONECT CAH 4 CAJ OAI CAG H33 CONECT OAI 2 CAH H34 CONECT CAG 4 OBG CAH N9 H35 CONECT N9 3 C4 C8 CAG CONECT N7 2 C5 C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT N6 3 C6 H36 H37 CONECT H1 1 C2 CONECT H2 1 C8 CONECT H3 1 CBA CONECT H4 1 CBA CONECT H5 1 CBA CONECT H6 1 CBB CONECT H7 1 CBB CONECT H8 1 CBB CONECT H9 1 CBC CONECT H10 1 CBC CONECT H11 1 CBC CONECT H12 1 CBD CONECT H13 1 CBE CONECT H14 1 CAX CONECT H15 1 CAW CONECT H16 1 NAU CONECT H17 1 NAS CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAQ CONECT H21 1 CAQ CONECT H22 1 CAP CONECT H23 1 CAP CONECT H25 1 CAO CONECT H26 1 CAO CONECT H27 1 CAO CONECT H28 1 CAM CONECT H29 1 CAM CONECT H30 1 CAL CONECT H31 1 CAJ CONECT H32 1 OAK CONECT H33 1 CAH CONECT H34 1 OAI CONECT H35 1 CAG CONECT H36 1 N6 CONECT H37 1 N6 END HET 0QJ 73 HETNAM 0QJ 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(me HETNAM 2 0QJ thyl)amino]-5'-deoxyadenosine FORMUL 0QJ C25 H36 N8 O4 RESIDUE 0QK 80 CONECT C2 3 N3 N1 H1 CONECT C4 3 C5 NAG N3 CONECT C5 3 C4 C6 CAI CONECT C6 3 C5 N1 NAJ CONECT CBI 4 CBH H2 H3 H4 CONECT CBH 4 CBI CBJ CBK CBE CONECT CBJ 4 CBH H5 H6 H7 CONECT CBK 4 CBH H8 H9 H10 CONECT CBE 3 CBH CBF CBD CONECT CBF 3 CBE CBG H11 CONECT CBG 3 CBF CBB H12 CONECT CBD 3 CBE CBC H13 CONECT CBC 3 CBD CBB H14 CONECT CBB 3 CBG CBC NAZ CONECT NAZ 3 CBB CAY H15 CONECT CAY 3 NAZ OBA NAX CONECT OBA 1 CAY CONECT NAX 3 CAY CAW H16 CONECT CAW 4 NAX CAV H17 H18 CONECT CAV 4 CAW CAT H19 H20 CONECT CAT 4 CAV NAS H21 H22 CONECT NAS 3 CAT CAU CAR CONECT CAU 4 NAS CBM CBL H24 CONECT CBM 4 CAU H25 H26 H27 CONECT CBL 4 CAU H28 H29 H30 CONECT CAR 4 NAS CAN H31 H32 CONECT CAN 4 CAR OAO CAM H33 CONECT OAO 2 CAN CAK CONECT CAM 4 CAN OAQ CAL H34 CONECT OAQ 2 CAM H35 CONECT CAL 4 CAM OAP CAK H36 CONECT OAP 2 CAL H37 CONECT CAK 4 OAO CAL NAG H38 CONECT NAG 3 C4 CAK CAH CONECT CAH 3 NAG CAI H39 CONECT CAI 3 C5 CAH H40 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT NAJ 3 C6 H41 H42 CONECT H1 1 C2 CONECT H2 1 CBI CONECT H3 1 CBI CONECT H4 1 CBI CONECT H5 1 CBJ CONECT H6 1 CBJ CONECT H7 1 CBJ CONECT H8 1 CBK CONECT H9 1 CBK CONECT H10 1 CBK CONECT H11 1 CBF CONECT H12 1 CBG CONECT H13 1 CBD CONECT H14 1 CBC CONECT H15 1 NAZ CONECT H16 1 NAX CONECT H17 1 CAW CONECT H18 1 CAW CONECT H19 1 CAV CONECT H20 1 CAV CONECT H21 1 CAT CONECT H22 1 CAT CONECT H24 1 CAU CONECT H25 1 CBM CONECT H26 1 CBM CONECT H27 1 CBM CONECT H28 1 CBL CONECT H29 1 CBL CONECT H30 1 CBL CONECT H31 1 CAR CONECT H32 1 CAR CONECT H33 1 CAN CONECT H34 1 CAM CONECT H35 1 OAQ CONECT H36 1 CAL CONECT H37 1 OAP CONECT H38 1 CAK CONECT H39 1 CAH CONECT H40 1 CAI CONECT H41 1 NAJ CONECT H42 1 NAJ END HET 0QK 80 HETNAM 0QK 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)( HETNAM 2 0QK propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyr HETNAM 3 0QK rolo[2,3-d]pyrimidin-4-amine FORMUL 0QK C28 H41 N7 O4 RESIDUE 0QL 23 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA SG H5 H6 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 H7 H8 CONECT C2 4 C1 N3 H9 H10 CONECT N3 3 C2 H11 H12 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 N3 CONECT H12 1 N3 CONECT HXT 1 OXT END HET 0QL 23 HETSYN 0QL CYS-MTSEA HETNAM 0QL 3-[(2-aminoethyl)disulfanyl]-L-alanine FORMUL 0QL C5 H12 N2 O2 S2 RESIDUE 0QN 48 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N2 CONECT O2 1 C3 CONECT CB1 4 CA1 HB1 HB2 HB3 CONECT N2 3 C3 C11 HN2 CONECT C11 3 N2 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 C4 F11 F21 F31 CONECT F11 1 C7 CONECT F21 1 C7 CONECT F31 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HN2 1 N2 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0QN 48 HETNAM 0QN N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)pheny HETNAM 2 0QN l]-L-alaninamide FORMUL 0QN C17 H19 F6 N3 O3 RESIDUE 0QR 28 CONECT CAD 3 CAE CAC H1 CONECT CAE 3 CAD CAF H2 CONECT CAF 3 CAE FAG CAH CONECT FAG 1 CAF CONECT CAH 3 CAF CAI H3 CONECT CAI 3 CAH CAC H4 CONECT CAC 3 CAD CAI SAB CONECT SAB 4 CAC OAA OAR NA2 CONECT OAA 1 SAB CONECT OAR 1 SAB CONECT NA2 3 SAB CAK H5 CONECT CAK 3 NA2 NA3 CAQ CONECT NA3 2 CAK CAM CONECT CAQ 3 CAK CAP H6 CONECT CAP 3 CAQ CAO H7 CONECT CAO 3 CAP CAM H8 CONECT CAM 3 NA3 CAO NA1 CONECT NA1 3 CAM H9 H10 CONECT H1 1 CAD CONECT H2 1 CAE CONECT H3 1 CAH CONECT H4 1 CAI CONECT H5 1 NA2 CONECT H6 1 CAQ CONECT H7 1 CAP CONECT H8 1 CAO CONECT H9 1 NA1 CONECT H10 1 NA1 END HET 0QR 28 HETNAM 0QR N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide FORMUL 0QR C11 H10 F1 N3 O2 S1 RESIDUE 0QS 110 CONECT S 4 O1S O2S C N3 CONECT O1S 1 S CONECT O2S 1 S CONECT C 4 S C1 C2 C3 CONECT C1 4 C H11 H12 H13 CONECT C2 4 C H21 H22 H23 CONECT C3 4 C H31 H32 H33 CONECT N3 3 S CA HM2 CONECT CA 4 N3 CB C4 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C4 3 CA O N CONECT O 1 C4 CONECT N 3 C4 CA1 H CONECT CA1 4 N C5 CB1 HA1 CONECT C5 3 CA1 O1 N1 CONECT O1 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 ND1 CD21 CONECT ND1 3 CG1 CE11 HD11 CONECT CD21 3 CG1 NE2 HD21 CONECT CE11 3 ND1 NE2 HE11 CONECT NE2 3 CD21 CE11 HE21 CONECT N1 3 C5 CA2 H1 CONECT CA2 4 N1 CB2 CH HA2 CONECT CB2 4 CA2 CG2 HB22 HB31 CONECT CG2 4 CB2 CD11 CD22 HG CONECT CD11 4 CG2 CE12 HD12 HD13 CONECT CD22 4 CG2 CE21 HD23 HD22 CONECT CE12 4 CD11 CZ1 HE12 HE13 CONECT CE21 4 CD22 CZ1 HE23 HE22 CONECT CZ1 4 CE12 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH1 OH2 CM1 CONECT OH1 2 CH HH1 CONECT OH2 2 CH HH2 CONECT CM1 4 CH F1 F2 C6 CONECT F1 1 CM1 CONECT F2 1 CM1 CONECT C6 3 CM1 O2 N2' CONECT O2 1 C6 CONECT O11 2 C21 C61 CONECT C21 4 O11 C31 H211 H221 CONECT C31 4 C21 N4 H311 H321 CONECT N4 3 C31 C51 C1' CONECT C51 4 N4 C61 H51 H52 CONECT C61 4 O11 C51 H61 H62 CONECT C1' 4 N4 C2' H1'1 H1'2 CONECT C2' 4 C1' N2' H2'1 H2'2 CONECT N2' 3 C6 C2' HN21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HM2 1 N3 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H 1 N CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD11 1 ND1 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 NE2 CONECT H1 1 N1 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HG 1 CG2 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD23 1 CD22 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE13 1 CE12 CONECT HE23 1 CE21 CONECT HE22 1 CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT H211 1 C21 CONECT H221 1 C21 CONECT H311 1 C31 CONECT H321 1 C31 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN21 1 N2' END HET 0QS 110 HETSYN 0QS PD-135,040 HETNAM 0QS N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N- HETNAM 2 0QS {(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4 HETNAM 3 0QS -[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imida HETNAM 4 0QS zol-3-ium-4-yl)-L-alaninamide FORMUL 0QS C36 H56 F2 N7 O8 S1 1+ RESIDUE 0QV 34 CONECT CAJ 4 CAH NAR H1 H2 CONECT CAH 4 CAJ CAQ H3 H4 CONECT CAQ 4 CAH OAA CAI H5 CONECT OAA 2 CAQ H6 CONECT CAI 4 CAQ CAK H7 H8 CONECT CAK 4 CAI NAR H9 H10 CONECT NAR 3 CAJ CAK CAM CONECT CAM 3 NAR SAB CAN CONECT SAB 1 CAM CONECT CAN 3 CAM CAP CAG CONECT CAP 3 CAN CAF CAO CONECT CAF 3 CAP CAD H11 CONECT CAD 3 CAF CAC H12 CONECT CAC 3 CAD CAE H13 CONECT CAE 3 CAC CAO H14 CONECT CAO 3 CAP CAE NAL CONECT NAL 3 CAO CAG H15 CONECT CAG 3 CAN NAL H16 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 CAQ CONECT H6 1 OAA CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAF CONECT H12 1 CAD CONECT H13 1 CAC CONECT H14 1 CAE CONECT H15 1 NAL CONECT H16 1 CAG END HET 0QV 34 HETNAM 0QV (4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione FORMUL 0QV C14 H16 N2 O1 S1 RESIDUE 0QW 27 CONECT C8 4 C9 N1 H1 H2 CONECT C9 4 C8 C10 H3 H4 CONECT C10 4 C9 C11 H5 H6 CONECT C11 4 C10 N1 H7 H8 CONECT N1 3 C8 C11 C7 CONECT C7 3 N1 S1 C6 CONECT S1 1 C7 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H9 CONECT C4 3 C5 C3 H10 CONECT C3 3 C4 C2 H11 CONECT C2 3 C3 C1 H12 CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 H13 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C5 CONECT H10 1 C4 CONECT H11 1 C3 CONECT H12 1 C2 CONECT H13 1 O1 END HET 0QW 27 HETNAM 0QW (2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione FORMUL 0QW C11 H13 N1 O1 S1 RESIDUE 0QX 31 CONECT CAS 3 CAE CAQ CAN CONECT CAE 3 CAS CAB H1 CONECT CAB 3 CAE CAA H2 CONECT CAA 3 CAB CAD H3 CONECT CAD 3 CAA CAQ H4 CONECT CAQ 3 CAS CAD NAL CONECT NAL 3 CAQ CAH H5 CONECT CAH 3 NAL CAN H6 CONECT CAN 3 CAS CAH CAI CONECT CAI 4 CAN CAO H7 H8 CONECT CAO 3 CAI NAM NAK CONECT NAM 3 CAO CAR H9 CONECT CAR 3 NAM CAF CAP CONECT CAF 3 CAR CAC H10 CONECT CAC 3 CAF NAJ H11 CONECT NAJ 2 CAC CAG CONECT CAG 3 NAJ CAP H12 CONECT CAP 3 CAR CAG NAK CONECT NAK 2 CAO CAP CONECT H1 1 CAE CONECT H2 1 CAB CONECT H3 1 CAA CONECT H4 1 CAD CONECT H5 1 NAL CONECT H6 1 CAH CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 NAM CONECT H10 1 CAF CONECT H11 1 CAC CONECT H12 1 CAG END HET 0QX 31 HETNAM 0QX 2-(1H-indol-3-ylmethyl)-1H-imidazo[4,5-c]pyridine FORMUL 0QX C15 H12 N4 RESIDUE 0QY 48 CONECT O01 1 C02 CONECT C02 3 O01 C03 N08 CONECT C03 4 C02 N04 C07 H1 CONECT N04 3 C03 C05 H2 CONECT C05 4 N04 C06 H4 H5 CONECT C06 4 C05 C07 H6 H7 CONECT C07 4 C03 C06 H8 H9 CONECT N08 3 C02 C09 H10 CONECT C09 3 N08 C10 C12 CONECT C10 3 C09 C11 H11 CONECT C11 3 C10 C14 H12 CONECT C12 3 C09 C13 H13 CONECT C13 3 C12 C14 N27 CONECT C14 3 C11 C13 N15 CONECT N15 3 C14 C16 H14 CONECT C16 3 N15 C17 N27 CONECT C17 4 C16 C18 H15 H16 CONECT C18 3 C17 C19 C26 CONECT C19 3 C18 N20 H17 CONECT N20 3 C19 C21 H18 CONECT C21 3 N20 C22 C26 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C24 H20 CONECT C24 3 C23 C25 H21 CONECT C25 3 C24 C26 H22 CONECT C26 3 C18 C21 C25 CONECT N27 2 C13 C16 CONECT H1 1 C03 CONECT H2 1 N04 CONECT H4 1 C05 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C06 CONECT H8 1 C07 CONECT H9 1 C07 CONECT H10 1 N08 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 N15 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 N20 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C25 END HET 0QY 48 HETNAM 0QY N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prol HETNAM 2 0QY inamide FORMUL 0QY C21 H21 N5 O1 RESIDUE 0QZ 14 CONECT N 3 C1 H H2 CONECT C1 4 N CA H11 H12 CONECT CA 4 C1 C OB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OB 2 CA HOB CONECT H 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT HA 1 CA CONECT HOB 1 OB CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0QZ 14 HETSYN 0QZ (2R)-3-amino-2-hydroxypropanoic acid HETNAM 0QZ D-Isoserine FORMUL 0QZ C3 H7 N1 O3 RESIDUE 0R0 14 CONECT NAA 1 CAC CONECT CAC 2 NAA CAI CONECT CAI 3 CAC CAG CAH CONECT CAG 3 CAI CAE H1 CONECT CAE 3 CAG CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAH H4 CONECT CAH 3 CAI CAF OAB CONECT OAB 2 CAH H5 CONECT H1 1 CAG CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 OAB END HET 0R0 14 HETSYN 0R0 2-Cyanophenol HETNAM 0R0 2-hydroxybenzonitrile FORMUL 0R0 C7 H5 N1 O1 RESIDUE 0R1 14 CONECT CAI 3 CAD CAH OAG CONECT CAD 3 CAI CAB H1 CONECT CAB 3 CAD CAA H2 CONECT CAA 3 CAB CAC H3 CONECT CAC 3 CAA CAH H4 CONECT CAH 3 CAI CAC CAE CONECT CAE 3 CAH NAF H5 CONECT NAF 2 CAE OAG CONECT OAG 2 CAI NAF CONECT H1 1 CAD CONECT H2 1 CAB CONECT H3 1 CAA CONECT H4 1 CAC CONECT H5 1 CAE END HET 0R1 14 HETNAM 0R1 1,2-benzisoxazole FORMUL 0R1 C7 H5 N1 O1 RESIDUE 0R2 66 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C4 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C6 H2 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 N1 C16 H5 CONECT N1 3 C7 C8 C11 CONECT C8 4 N1 C9 C10 H6 CONECT C9 3 C8 O4 O5 CONECT O4 1 C9 CONECT C11 3 N1 O1 C12 CONECT O1 1 C11 CONECT C12 4 C11 C13 C15 H7 CONECT C13 4 C12 C14 H8 H9 CONECT C14 3 C13 O2 O3 CONECT O2 2 C14 H10 CONECT O3 1 C14 CONECT C15 4 C12 C16 H11 H12 CONECT C16 4 C7 C15 C17 H13 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H14 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 CL2 C22 CONECT CL2 1 C21 CONECT C22 3 C17 C21 H17 CONECT C10 4 C8 C23 H18 H19 CONECT C23 4 C10 H20 H21 H22 CONECT O5 2 C9 C24 CONECT C24 4 O5 C25 C26 C27 CONECT C25 4 C24 H23 H24 H25 CONECT C26 4 C24 H26 H27 H28 CONECT C27 4 C24 H29 H30 H31 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 O2 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C27 END HET 0R2 66 HETNAM 0R2 [(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3 HETNAM 2 0R2 -chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]a HETNAM 3 0R2 cetic acid FORMUL 0R2 C27 H31 Cl2 N1 O5 RESIDUE 0R3 61 CONECT C17 3 C16 C6 H1 CONECT C16 3 C17 CL2 C15 CONECT CL2 1 C16 CONECT C15 3 C16 C14 H2 CONECT C14 3 C15 C13 H3 CONECT C13 3 C14 C6 H4 CONECT C6 3 C17 C13 C2 CONECT C2 4 C6 C3 C1 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C23 C24 C5 CONECT C23 4 C4 C25 H8 H9 CONECT C25 3 C23 O3 O2 CONECT O3 1 C25 CONECT O2 2 C25 H10 CONECT C24 4 C4 H11 H12 H13 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C18 C1 CONECT C18 4 N1 C19 C20 H14 CONECT C19 4 C18 C22 H15 H16 CONECT C22 4 C19 H17 H18 H19 CONECT C20 4 C18 O4 C21 H20 CONECT O4 2 C20 H21 CONECT C21 4 C20 H22 H23 H24 CONECT C1 4 C2 N1 C7 H25 CONECT C7 3 C1 C8 C12 CONECT C8 3 C7 C9 H26 CONECT C9 3 C8 C10 H27 CONECT C10 3 C9 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C10 C12 H28 CONECT C12 3 C7 C11 H29 CONECT H1 1 C17 CONECT H2 1 C15 CONECT H3 1 C14 CONECT H4 1 C13 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 O2 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C20 CONECT H21 1 O4 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C1 CONECT H26 1 C8 CONECT H27 1 C9 CONECT H28 1 C11 CONECT H29 1 C12 END HET 0R3 61 HETNAM 0R3 {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2 HETNAM 2 0R3 S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-y HETNAM 3 0R3 l}acetic acid FORMUL 0R3 C25 H29 Cl2 N1 O4 RESIDUE 0R4 69 CONECT O1 1 C21 CONECT C21 3 O1 C22 N5 CONECT C22 4 C21 H1 H2 H3 CONECT N5 3 C21 C17 H4 CONECT C17 3 N5 C18 C16 CONECT C18 3 C17 C19 H5 CONECT C19 3 C18 C20 H6 CONECT C20 3 C19 C15 H7 CONECT C16 3 C17 C15 H8 CONECT C15 3 C20 C16 C3 CONECT C3 3 C15 C2 N1 CONECT C2 3 C3 C1 H9 CONECT C1 3 C2 C4 H10 CONECT N1 2 C3 C5 CONECT C5 3 N1 C4 N3 CONECT C4 3 C1 C5 N2 CONECT N2 2 C4 C6 CONECT C6 3 N2 C23 N3 CONECT C23 3 C6 C24 C27 CONECT C24 3 C23 N7 N6 CONECT N7 3 C24 H11 H12 CONECT N6 2 C24 C25 CONECT C25 3 N6 C26 H13 CONECT C26 3 C25 C27 H14 CONECT C27 3 C23 C26 H15 CONECT N3 3 C5 C6 C7 CONECT C7 3 N3 C8 C12 CONECT C8 3 C7 C9 H16 CONECT C9 3 C8 C10 H17 CONECT C12 3 C7 C11 H18 CONECT C11 3 C12 C10 H19 CONECT C10 3 C9 C11 C13 CONECT C13 4 C10 N4 H20 H21 CONECT N4 3 C13 C14 H22 CONECT C14 3 N4 O2 C28 CONECT O2 1 C14 CONECT C28 3 C14 C33 C29 CONECT C33 3 C28 C32 H23 CONECT C29 3 C28 C30 H24 CONECT C30 3 C29 C31 H25 CONECT C31 3 C30 C32 H26 CONECT C32 3 C33 C31 F1 CONECT F1 1 C32 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C22 CONECT H4 1 N5 CONECT H5 1 C18 CONECT H6 1 C19 CONECT H7 1 C20 CONECT H8 1 C16 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 N7 CONECT H12 1 N7 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C27 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C12 CONECT H19 1 C11 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 N4 CONECT H23 1 C33 CONECT H24 1 C29 CONECT H25 1 C30 CONECT H26 1 C31 END HET 0R4 69 HETNAM 0R4 N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl) HETNAM 2 0R4 -3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamid HETNAM 3 0R4 e FORMUL 0R4 C33 H26 F1 N7 O2 RESIDUE 0R5 57 CONECT O2G 2 PG H1 CONECT PG 4 O2G O1G O3G O3B CONECT O1G 2 PG H2 CONECT O3G 1 PG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 2 PB H3 CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H4 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' C3' O4' H7 CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' C1' H10 H11 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H12 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H13 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C6 3 N1 C5 H14 CONECT C5 3 C4 C6 C5M CONECT C5M 2 C5 C30 CONECT C30 2 C5M C31 CONECT C31 3 C30 C36 C32 CONECT C36 3 C31 C35 H15 CONECT C35 3 C36 C34 H16 CONECT C34 3 C35 C37 C33 CONECT C37 2 C34 C38 CONECT C38 2 C37 H17 CONECT C33 3 C34 C32 H18 CONECT C32 3 C31 C33 H19 CONECT H1 1 O2G CONECT H2 1 O1G CONECT H3 1 O1B CONECT H4 1 O2A CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C1' CONECT H13 1 N3 CONECT H14 1 C6 CONECT H15 1 C36 CONECT H16 1 C35 CONECT H17 1 C38 CONECT H18 1 C33 CONECT H19 1 C32 END HET 0R5 57 HETNAM 0R5 2'-deoxy-5-[(4-ethynylphenyl)ethynyl]uridine 5'-(tetrah HETNAM 2 0R5 ydrogen triphosphate) FORMUL 0R5 C19 H19 N2 O14 P3 RESIDUE 0R6 58 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H1 H2 CONECT C5 3 C4 C29 C6 CONECT C29 2 C5 C30 CONECT C30 2 C29 C31 CONECT C31 3 C30 C36 C32 CONECT C36 3 C31 C35 H3 CONECT C35 3 C36 C34 H4 CONECT C34 3 C35 C37 C33 CONECT C37 2 C34 C38 CONECT C38 2 C37 H5 CONECT C33 3 C34 C32 H6 CONECT C32 3 C31 C33 H7 CONECT C6 3 C5 N1 H8 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 C2' O4' H9 CONECT C2' 4 C1' C3' H10 H11 CONECT C3' 4 C2' O3' C4' H12 CONECT O3' 2 C3' H13 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H14 CONECT C5' 4 C4' O5' H15 H16 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H17 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H18 CONECT O3B 2 PB PG CONECT PG 4 O3B O3G O1G O2G CONECT O3G 2 PG H19 CONECT O1G 1 PG CONECT O2G 2 PG H20 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H3 1 C36 CONECT H4 1 C35 CONECT H5 1 C38 CONECT H6 1 C33 CONECT H7 1 C32 CONECT H8 1 C6 CONECT H9 1 C1' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C4' CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 O2A CONECT H18 1 O2B CONECT H19 1 O3G CONECT H20 1 O2G END HET 0R6 58 HETNAM 0R6 2'-deoxy-5-[(4-ethynylphenyl)ethynyl]cytidine 5'-(tetra HETNAM 2 0R6 hydrogen triphosphate) FORMUL 0R6 C19 H20 N3 O13 P3 RESIDUE 0R7 57 CONECT O5' 2 P1 C5' CONECT P1 4 O5' O1 O10 O11 CONECT O1 2 P1 P2 CONECT P2 4 O1 O3 O8 O9 CONECT O3 2 P2 P3 CONECT P3 4 O3 O5 O6 O7 CONECT O5 2 P3 H1 CONECT O6 2 P3 H2 CONECT O7 1 P3 CONECT O8 2 P2 H3 CONECT O9 1 P2 CONECT O10 2 P1 H4 CONECT O11 1 P1 CONECT C1' 4 N1 O4' C2' H5 CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C1 C4 CONECT C1 2 C5 C3 CONECT C3 2 C1 C01 CONECT N2 2 C4 C2 CONECT C4 3 C5 N2 N3 CONECT C2 3 N1 N2 O2 CONECT O2 1 C2 CONECT N3 3 C4 H7 H8 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H9 CONECT C3' 4 C4' C2' H10 H11 CONECT C2' 4 C1' C3' H12 H13 CONECT C5' 4 O5' C4' H14 H15 CONECT C01 3 C3 C02 C CONECT C02 3 C01 C03 H16 CONECT C03 3 C02 C04 H17 CONECT C04 3 C03 C05 C7 CONECT C05 3 C04 C H18 CONECT C 3 C01 C05 H19 CONECT C7 2 C04 C8 CONECT C8 2 C7 H20 CONECT H1 1 O5 CONECT H2 1 O6 CONECT H3 1 O8 CONECT H4 1 O10 CONECT H5 1 C1' CONECT H6 1 C6 CONECT H7 1 N3 CONECT H8 1 N3 CONECT H9 1 C4' CONECT H10 1 C3' CONECT H11 1 C3' CONECT H12 1 C2' CONECT H13 1 C2' CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 C02 CONECT H17 1 C03 CONECT H18 1 C05 CONECT H19 1 C CONECT H20 1 C8 END HET 0R7 57 HETNAM 0R7 [[(2S,5R)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2- HETNAM 2 0R7 oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidan HETNAM 3 0R7 yl-phosphoryl] phosphono hydrogen phosphate FORMUL 0R7 C19 H20 N3 O12 P3 RESIDUE 0R8 47 CONECT O5' 2 P C5' CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT C1' 4 N1 O4' C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C1 C4 CONECT C1 2 C5 C3 CONECT C3 2 C1 C01 CONECT N3 2 C4 C2 CONECT C4 3 C5 N3 N4 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H7 CONECT C3' 4 C4' C2' H3' H3'' CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C01 3 C3 C02 C CONECT C02 3 C01 C03 H14 CONECT C03 3 C02 C04 H15 CONECT C04 3 C03 C05 C7 CONECT C05 3 C04 C H16 CONECT C 3 C01 C05 H17 CONECT C7 2 C04 C8 CONECT C8 2 C7 H18 CONECT HOP2 1 OP2 CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H7 1 C4' CONECT H3' 1 C3' CONECT H3'' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H14 1 C02 CONECT H15 1 C03 CONECT H16 1 C05 CONECT H17 1 C CONECT H18 1 C8 CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET 0R8 47 HETNAM 0R8 [(2S,5R)-5-{4-amino-5-[(4-ethynylphenyl)ethynyl]-2-oxop HETNAM 2 0R8 yrimidin-1(2H)-yl}tetrahydrofuran-2-yl]methyl dihydroge HETNAM 3 0R8 n phosphate FORMUL 0R8 C19 H18 N3 O6 P1 RESIDUE 0R9 47 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N3 H4 H5 CONECT N3 3 C2 C4 H6 CONECT C4 3 N3 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 N14 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 N24 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 N12 H8 CONECT N12 2 C11 C13 CONECT C13 3 C8 N12 N14 CONECT N14 3 C6 C13 H9 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H10 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 H11 CONECT N19 2 C18 C20 CONECT C20 3 C15 N19 H12 CONECT C21 3 C17 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 H13 CONECT N24 3 C9 C25 N28 CONECT C25 3 N24 C26 H14 CONECT C26 3 C25 C27 H15 CONECT C27 3 C26 N28 C29 CONECT N28 2 N24 C27 CONECT C29 4 C27 F30 F31 F32 CONECT F30 1 C29 CONECT F31 1 C29 CONECT F32 1 C29 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N3 CONECT H7 1 C7 CONECT H8 1 C11 CONECT H9 1 N14 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C20 CONECT H13 1 O23 CONECT H14 1 C25 CONECT H15 1 C26 END HET 0R9 47 HETNAM 0R9 5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol HETNAM 2 0R9 -1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxy HETNAM 3 0R9 lic acid FORMUL 0R9 C20 H15 F3 N6 O3 RESIDUE 0RA 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 C8 C13 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 N1 H7 CONECT N1 3 C11 C12 H8 CONECT C12 3 C9 N1 N2 CONECT N2 2 C12 C13 CONECT C13 3 C7 N2 H9 CONECT C14 4 C3 C15 H10 H11 CONECT C15 4 C14 C16 H12 H13 CONECT C16 3 C15 O1 O2 CONECT O1 1 C16 CONECT O2 2 C16 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 N1 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 O2 END HET 0RA 34 HETNAM 0RA 3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic ac HETNAM 2 0RA id FORMUL 0RA C16 H14 N2 O2 RESIDUE 0RB 30 CONECT C1 3 N2 N3 N1 CONECT C2 3 C3 O1 N2 CONECT C3 3 C2 C4 N5 CONECT C4 3 C3 N4 N3 CONECT C5 3 C6 C7 N4 CONECT C6 3 C5 N5 H1 CONECT O2 1 C7 CONECT C7 3 C5 O2 N6 CONECT N5 2 C3 C6 CONECT O1 1 C2 CONECT N2 2 C1 C2 CONECT N4 2 C4 C5 CONECT N3 3 C1 C4 H2 CONECT N1 3 C1 H3 H4 CONECT N6 3 C7 C8 H5 CONECT C8 4 N6 C9 H6 H7 CONECT C9 3 C8 N9 C10 CONECT N9 3 C9 N8 H8 CONECT N8 2 N9 N7 CONECT N7 2 N8 C10 CONECT C10 3 C9 N7 H9 CONECT H1 1 C6 CONECT H2 1 N3 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 N6 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N9 CONECT H9 1 C10 END HET 0RB 30 HETNAM 0RB 2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihyd HETNAM 2 0RB ropteridine-7-carboxamide FORMUL 0RB C10 H9 N9 O2 RESIDUE 0RD 55 CONECT CL1 1 C23 CONECT C23 3 CL1 C11 C30 CONECT C11 3 C23 C3 H1 CONECT C30 3 C23 C22 H2 CONECT C22 3 C30 C18 H3 CONECT C18 3 C22 O32 C3 CONECT O32 2 C18 C34 CONECT C34 4 O32 H4 H5 H6 CONECT C3 3 C11 C18 S1 CONECT S1 4 C3 O12 O13 N2 CONECT O12 1 S1 CONECT O13 1 S1 CONECT N2 3 S1 C9 C4 CONECT C9 4 N2 C17 H7 H8 CONECT C17 4 C9 C5 H9 H10 CONECT C5 3 C17 C4 C10 CONECT C4 3 N2 C5 C7 CONECT C10 3 C5 C33 C16 CONECT C33 4 C10 H11 H12 H13 CONECT C16 3 C10 C8 H14 CONECT C8 3 C16 C7 C6 CONECT C7 3 C4 C8 H15 CONECT C6 3 C8 O20 N14 CONECT O20 1 C6 CONECT N14 3 C6 C24 H16 CONECT C24 3 N14 C28 C29 CONECT C28 3 C24 C25 H17 CONECT C25 3 C28 C19 H18 CONECT C29 3 C24 C26 H19 CONECT C26 3 C29 C19 H20 CONECT C19 3 C25 C26 C15 CONECT C15 3 C19 O21 O27 CONECT O21 1 C15 CONECT O27 2 C15 H21 CONECT H1 1 C11 CONECT H2 1 C30 CONECT H3 1 C22 CONECT H4 1 C34 CONECT H5 1 C34 CONECT H6 1 C34 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C33 CONECT H12 1 C33 CONECT H13 1 C33 CONECT H14 1 C16 CONECT H15 1 C7 CONECT H16 1 N14 CONECT H17 1 C28 CONECT H18 1 C25 CONECT H19 1 C29 CONECT H20 1 C26 CONECT H21 1 O27 END HET 0RD 55 HETNAM 0RD 4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2, HETNAM 2 0RD 3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid FORMUL 0RD C24 H21 Cl1 N2 O6 S1 RESIDUE 0RE 22 CONECT O01 2 C02 H1 CONECT C02 4 O01 C03 H2 H3 CONECT C03 4 C02 O04 C05 H4 CONECT O04 2 C03 H5 CONECT C05 4 C03 C06 H6 H7 CONECT C06 4 C05 C07 H8 H9 CONECT C07 4 C06 C08 H10 H11 CONECT C08 4 C07 H12 H13 H14 CONECT H1 1 O01 CONECT H2 1 C02 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 O04 CONECT H6 1 C05 CONECT H7 1 C05 CONECT H8 1 C06 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 C07 CONECT H12 1 C08 CONECT H13 1 C08 CONECT H14 1 C08 END HET 0RE 22 HETNAM 0RE (2S)-hexane-1,2-diol FORMUL 0RE C6 H14 O2 RESIDUE 0RF 64 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 C9 CONECT C6 3 N1 C5 N10 CONECT C7 4 C4 C8 O12 H2 CONECT C8 4 C7 C9 H3 H4 CONECT C9 4 C5 C8 C11 H5 CONECT N10 3 C6 C13 C17 CONECT C11 4 C9 H6 H7 H8 CONECT O12 2 C7 H9 CONECT C13 4 N10 C14 H10 H11 CONECT C14 4 C13 N15 H12 H13 CONECT N15 3 C14 C16 C18 CONECT C16 4 N15 C17 H14 H15 CONECT C17 4 N10 C16 H16 H17 CONECT C18 3 N15 C19 O20 CONECT C19 4 C18 C21 C22 H18 CONECT O20 1 C18 CONECT C21 3 C19 C24 C28 CONECT C22 4 C19 N23 H19 H20 CONECT N23 3 C22 C29 H21 CONECT C24 3 C21 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 CL1 CONECT C27 3 C26 C28 H25 CONECT C28 3 C21 C27 H26 CONECT CL1 1 C26 CONECT C29 4 N23 C30 C31 H27 CONECT C30 4 C29 H28 H29 H30 CONECT C31 4 C29 H31 H32 H33 CONECT H1 1 C2 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 O12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C19 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 N23 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C27 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C30 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 C31 END HET 0RF 64 HETNAM 0RF (2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methy HETNAM 2 0RF l-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin- HETNAM 3 0RF 1-yl}-3-(propan-2-ylamino)propan-1-one FORMUL 0RF C24 H32 Cl1 N5 O2 RESIDUE 0RJ 17 CONECT C 3 O CA OXT CONECT O 1 C CONECT N 3 CA H2 H CONECT CA 4 C N CB HA CONECT CB 4 CA NG HB2 HB3 CONECT NG 3 CB CD HG1 CONECT CD 3 NG OE HD1 CONECT OE 1 CD CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG1 1 NG CONECT HD1 1 CD CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0RJ 17 HETNAM 0RJ 3-(formylamino)-L-alanine FORMUL 0RJ C4 H8 N2 O3 RESIDUE 0RK 55 CONECT CL2 1 C27 CONECT C27 3 CL2 C14 C31 CONECT C14 3 C27 C3 H1 CONECT C31 3 C27 C26 H2 CONECT C26 3 C31 C21 H3 CONECT C21 3 C26 O33 C3 CONECT O33 2 C21 C35 CONECT C35 4 O33 H4 H5 H6 CONECT C3 3 C14 C21 S1 CONECT S1 4 C3 O16 O17 N2 CONECT O16 1 S1 CONECT O17 1 S1 CONECT N2 3 S1 C12 C4 CONECT C12 4 N2 C19 H7 H8 CONECT C19 4 C12 C6 H9 H10 CONECT C6 3 C19 C4 C13 CONECT C4 3 N2 C6 C8 CONECT C13 3 C6 C34 C18 CONECT C34 4 C13 H11 H12 H13 CONECT C18 3 C13 C9 H14 CONECT C9 3 C18 C8 C7 CONECT C8 3 C4 C9 H15 CONECT C7 3 C9 O24 N15 CONECT O24 1 C7 CONECT N15 3 C7 C23 H16 CONECT C23 3 N15 C20 C29 CONECT C20 3 C23 C10 H17 CONECT C10 3 C20 CL1 C5 CONECT CL1 1 C10 CONECT C29 3 C23 C22 H18 CONECT C22 3 C29 C5 H19 CONECT C5 3 C10 C22 C11 CONECT C11 3 C5 O25 O30 CONECT O25 2 C11 H20 CONECT O30 1 C11 CONECT H1 1 C14 CONECT H2 1 C31 CONECT H3 1 C26 CONECT H4 1 C35 CONECT H5 1 C35 CONECT H6 1 C35 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C34 CONECT H12 1 C34 CONECT H13 1 C34 CONECT H14 1 C18 CONECT H15 1 C8 CONECT H16 1 N15 CONECT H17 1 C20 CONECT H18 1 C29 CONECT H19 1 C22 CONECT H20 1 O25 END HET 0RK 55 HETNAM 0RK 2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4- HETNAM 2 0RK methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic HETNAM 3 0RK acid FORMUL 0RK C24 H20 Cl2 N2 O6 S1 RESIDUE 0RM 49 CONECT O16 1 C15 CONECT C15 3 O16 N14 C17 CONECT N14 3 C15 C9 H1 CONECT C9 4 N14 C5 C7 H2 CONECT C5 4 C9 S1 N4 H3 CONECT S1 2 C5 C2 CONECT C2 4 S1 C10 C6 C3 CONECT C10 4 C2 H4 H5 H6 CONECT C6 4 C2 H7 H8 H9 CONECT C3 4 C2 C11 N4 H10 CONECT C11 3 C3 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H11 CONECT N4 3 C5 C3 H12 CONECT C7 3 C9 O8 OG CONECT O8 1 C7 CONECT OG 2 C7 H14 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 O25 C19 CONECT O25 2 C18 C26 CONECT C26 4 O25 H15 H16 H17 CONECT C19 3 C18 C20 H18 CONECT C20 3 C19 C21 H19 CONECT C21 3 C20 C22 H20 CONECT C22 3 C17 C21 O23 CONECT O23 2 C22 C24 CONECT C24 4 O23 H21 H22 H23 CONECT H1 1 N14 CONECT H2 1 C9 CONECT H3 1 C5 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C3 CONECT H11 1 O13 CONECT H12 1 N4 CONECT H14 1 OG CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C24 END HET 0RM 49 HETSYN 0RM METHICILLIN, hydroxylated form HETNAM 0RM (2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]meth HETNAM 2 0RM yl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid FORMUL 0RM C17 H22 N2 O7 S1 RESIDUE 0RN 26 CONECT CG2 4 CB H1 H2 H3 CONECT CB 4 CG2 CG1 SAO CA CONECT CG1 4 CB H4 H5 H6 CONECT SAO 4 CB OAE OAF CAK CONECT OAE 1 SAO CONECT OAF 1 SAO CONECT CAK 4 SAO CAH N H7 CONECT CAH 4 CAK CAJ H8 H9 CONECT CAJ 3 CAH OAD N CONECT OAD 1 CAJ CONECT N 3 CAK CAJ CA CONECT CA 4 CB N C H10 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H11 CONECT H1 1 CG2 CONECT H2 1 CG2 CONECT H3 1 CG2 CONECT H4 1 CG1 CONECT H5 1 CG1 CONECT H6 1 CG1 CONECT H7 1 CAK CONECT H8 1 CAH CONECT H9 1 CAH CONECT H10 1 CA CONECT H11 1 O END HET 0RN 26 HETSYN 0RN (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]he HETSYN 2 0RN ptane-2-carboxylic acid 4,4-dioxide HETNAM 0RN SULBACTAM FORMUL 0RN C8 H11 N1 O5 S1 RESIDUE 0RO 50 CONECT CAB 4 CAY H1 H2 H3 CONECT CAY 4 CAB CAC SAP CAL CONECT CAC 4 CAY H4 H5 H6 CONECT SAP 2 CAY CAR CONECT CAL 4 CAY NAM H7 H8 CONECT NAM 2 CAL CAR CONECT CAR 3 SAP NAM NAW CONECT NAW 3 CAR CAI CAH CONECT CAI 4 NAW CAK H13 H14 CONECT CAK 4 CAI NAX H15 H16 CONECT CAH 4 NAW CAJ H17 H18 CONECT CAJ 4 CAH NAX H19 H20 CONECT NAX 3 CAK CAJ C6 CONECT C6 3 NAX N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H21 CONECT N3 2 C2 C4 CONECT C4 3 N3 SAQ C5 CONECT SAQ 2 C4 CAS CONECT C5 3 C6 C4 CAE CONECT CAE 3 C5 CAS H22 CONECT CAS 3 SAQ CAE CAG CONECT CAG 4 CAS CAF H23 H24 CONECT CAF 4 CAG CAA H25 H26 CONECT CAA 4 CAF H27 H28 H29 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAL CONECT H8 1 CAL CONECT H13 1 CAI CONECT H14 1 CAI CONECT H15 1 CAK CONECT H16 1 CAK CONECT H17 1 CAH CONECT H18 1 CAH CONECT H19 1 CAJ CONECT H20 1 CAJ CONECT H21 1 C2 CONECT H22 1 CAE CONECT H23 1 CAG CONECT H24 1 CAG CONECT H25 1 CAF CONECT H26 1 CAF CONECT H27 1 CAA CONECT H28 1 CAA CONECT H29 1 CAA END HET 0RO 50 HETNAM 0RO 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperaz HETNAM 2 0RO in-1-yl]-6-propylthieno[2,3-d]pyrimidine FORMUL 0RO C18 H25 N5 S2 RESIDUE 0RP 66 CONECT C1 4 C2 H4 H5 H3 CONECT C2 4 C1 C3 H6 H7 CONECT C3 4 C2 C4 N1 H1 CONECT C4 4 C3 C5 H9 H8 CONECT C5 4 C4 C6 N2 H2 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 C15 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 H12 CONECT C11 3 C6 C10 N1 CONECT N1 3 C3 C11 C12 CONECT C12 3 N1 O1 O2 CONECT O1 1 C12 CONECT O2 2 C12 C13 CONECT C13 4 O2 C14 H14 H13 CONECT C14 4 C13 H17 H16 H15 CONECT C15 4 C8 F1 F2 F3 CONECT F1 1 C15 CONECT F2 1 C15 CONECT F3 1 C15 CONECT N2 3 C5 C16 C25 CONECT C16 4 N2 C17 H19 H18 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H21 CONECT C21 3 C20 C22 C23 CONECT C22 3 C17 C21 H22 CONECT C23 4 C21 F4 F5 F6 CONECT F4 1 C23 CONECT F5 1 C23 CONECT F6 1 C23 CONECT C24 4 C19 F7 F8 F9 CONECT F7 1 C24 CONECT F8 1 C24 CONECT F9 1 C24 CONECT C25 3 N2 O3 O4 CONECT O3 1 C25 CONECT O4 2 C25 C26 CONECT C26 4 O4 H24 H25 H23 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H3 1 C1 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H1 1 C3 CONECT H9 1 C4 CONECT H8 1 C4 CONECT H2 1 C5 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H14 1 C13 CONECT H13 1 C13 CONECT H17 1 C14 CONECT H16 1 C14 CONECT H15 1 C14 CONECT H19 1 C16 CONECT H18 1 C16 CONECT H20 1 C18 CONECT H21 1 C20 CONECT H22 1 C22 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H23 1 C26 END HET 0RP 66 HETSYN 0RP Torcetrapib HETNAM 0RP ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](metho HETNAM 2 0RP xycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihyd HETNAM 3 0RP roquinoline-1(2H)-carboxylate FORMUL 0RP C26 H25 F9 N2 O4 RESIDUE 0RQ 91 CONECT O3B 2 C3B P3B CONECT O7A 1 P3B CONECT O8A 2 P3B H1 CONECT O9A 2 P3B H2 CONECT O4B 2 C1B C4B CONECT O5B 2 C5B P1A CONECT O1A 2 P1A H3 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT O4A 1 P2A CONECT O5A 2 P2A H4 CONECT O6A 2 CCP P2A CONECT CDP 4 CBP H5 H6 H7 CONECT CEP 4 CBP H8 H9 H10 CONECT CCP 4 O6A CBP H11 H12 CONECT CAP 4 CBP C9P OAP H13 CONECT CBP 4 CDP CEP CCP CAP CONECT C1B 4 O4B C2B N9A H14 CONECT C2B 4 C1B C3B O2B H15 CONECT C3B 4 O3B C2B C4B H16 CONECT C5B 4 O5B C4B H17 H18 CONECT P3B 4 O3B O7A O8A O9A CONECT P1A 4 O5B O1A O2A O3A CONECT P2A 4 O3A O4A O5A O6A CONECT C2P 4 C3P C1P H19 H20 CONECT C3P 4 C2P N4P H21 H39 CONECT C7P 4 C6P N8P H22 H23 CONECT C6P 4 C7P C5P H24 H25 CONECT C5P 3 C6P O5P N4P CONECT C9P 3 CAP O9P N8P CONECT C4B 4 O4B C3B C5B H26 CONECT OAP 2 CAP H27 CONECT O9P 1 C9P CONECT O5P 1 C5P CONECT N8P 3 C7P C9P H28 CONECT N4P 3 C3P C5P H40 CONECT O2B 2 C2B H29 CONECT C2A 3 N1A N3A H30 CONECT C6A 3 C5M N6A N1A CONECT C5M 3 C6A C4A N7A CONECT C4A 3 C5M N3A N9A CONECT C8A 3 N9A N7A H31 CONECT N6A 3 C6A H32 H33 CONECT N1A 2 C2A C6A CONECT N3A 2 C2A C4A CONECT N9A 3 C1B C4A C8A CONECT N7A 2 C5M C8A CONECT C1P 4 C2P C H34 H35 CONECT C 3 C1P O CH3 CONECT O 1 C CONECT CH3 4 C H36 H37 H38 CONECT H1 1 O8A CONECT H2 1 O9A CONECT H3 1 O1A CONECT H4 1 O5A CONECT H5 1 CDP CONECT H6 1 CDP CONECT H7 1 CDP CONECT H8 1 CEP CONECT H9 1 CEP CONECT H10 1 CEP CONECT H11 1 CCP CONECT H12 1 CCP CONECT H13 1 CAP CONECT H14 1 C1B CONECT H15 1 C2B CONECT H16 1 C3B CONECT H17 1 C5B CONECT H18 1 C5B CONECT H19 1 C2P CONECT H20 1 C2P CONECT H21 1 C3P CONECT H22 1 C7P CONECT H23 1 C7P CONECT H24 1 C6P CONECT H25 1 C6P CONECT H26 1 C4B CONECT H27 1 OAP CONECT H28 1 N8P CONECT H29 1 O2B CONECT H30 1 C2A CONECT H31 1 C8A CONECT H32 1 N6A CONECT H33 1 N6A CONECT H34 1 C1P CONECT H35 1 C1P CONECT H36 1 CH3 CONECT H37 1 CH3 CONECT H38 1 CH3 CONECT H39 1 C3P CONECT H40 1 N4P END HET 0RQ 91 HETSYN 0RQ dethiaacetyl-coenzyme A HETNAM 0RQ [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos HETNAM 2 0RQ phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R) HETNAM 3 0RQ -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl HETNAM 4 0RQ idene-3-(4-oxidanylidenepentylamino)propyl]amino]butyl] HETNAM 5 0RQ hydrogen phosphate FORMUL 0RQ C24 H40 N7 O17 P3 RESIDUE 0RR 45 CONECT OAA 2 CAS H1 CONECT CAS 3 OAA OAD CAO CONECT OAD 1 CAS CONECT CAO 4 CAS CAP H2 H3 CONECT CAP 4 CAO NBE H4 H5 CONECT NBE 3 CAP CAX CAZ CONECT CAX 3 NBE OAB CBA CONECT OAB 1 CAX CONECT CAZ 3 NBE SAE SAR CONECT SAE 1 CAZ CONECT SAR 2 CAZ CBA CONECT CBA 3 CAX SAR CBB CONECT CBB 3 CBA CAY CBC CONECT CAY 3 CBB OAC NBF CONECT OAC 1 CAY CONECT CBC 3 CBB CAN CBD CONECT CAN 3 CBC CAT H6 CONECT CAT 3 CAN CLF CAL CONECT CLF 1 CAT CONECT CAL 3 CAT CAM H7 CONECT CAM 3 CAL CBD H8 CONECT CBD 3 CBC CAM NBF CONECT NBF 3 CAY CBD CAQ CONECT CAQ 4 NBF CAW H9 H10 CONECT CAW 3 CAQ CAU CAV CONECT CAU 3 CAW CLG CAJ CONECT CLG 1 CAU CONECT CAJ 3 CAU CAI H11 CONECT CAI 3 CAJ CAK H12 CONECT CAK 3 CAI CAV H13 CONECT CAV 3 CAW CAK CLH CONECT CLH 1 CAV CONECT H1 1 OAA CONECT H2 1 CAO CONECT H3 1 CAO CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CAN CONECT H7 1 CAL CONECT H8 1 CAM CONECT H9 1 CAQ CONECT H10 1 CAQ CONECT H11 1 CAJ CONECT H12 1 CAI CONECT H13 1 CAK END HET 0RR 45 HETNAM 0RR 3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-di HETNAM 2 0RR hydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidi HETNAM 3 0RR n-3-yl}propanoic acid FORMUL 0RR C21 H13 Cl3 N2 O4 S2 RESIDUE 0RS 63 CONECT C1 4 N1 H1 H2 H3 CONECT C2 4 N1 H4 H5 H6 CONECT C3 4 N1 C4 C7 H7 CONECT O1 1 C14 CONECT C11 3 C13 C10 N3 CONECT C12 3 C14 N3 N4 CONECT C13 3 C11 N4 N5 CONECT C14 3 O1 C12 C15 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 N6 H9 CONECT C18 3 C19 C20 N6 CONECT C19 3 C15 C18 H10 CONECT C20 3 C18 C21 C28 CONECT C21 3 C20 N7 H11 CONECT C22 3 C23 N7 H12 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C25 C27 H15 CONECT C27 3 C26 C28 H16 CONECT C28 3 C20 C23 C27 CONECT N1 3 C1 C2 C3 CONECT C4 4 C3 C5 H18 H19 CONECT C5 4 C4 N2 H20 H21 CONECT N2 3 C5 C6 C8 CONECT C6 4 N2 C7 H22 H23 CONECT C7 4 C3 C6 H24 H25 CONECT C8 3 N2 C9 N5 CONECT C9 3 C8 C10 H26 CONECT C10 3 C11 C9 H27 CONECT N3 3 C11 C12 H28 CONECT N4 2 C12 C13 CONECT N5 2 C13 C8 CONECT N6 2 C17 C18 CONECT N7 2 C21 C22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C19 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H18 1 C4 CONECT H19 1 C4 CONECT H20 1 C5 CONECT H21 1 C5 CONECT H22 1 C6 CONECT H23 1 C6 CONECT H24 1 C7 CONECT H25 1 C7 CONECT H26 1 C9 CONECT H27 1 C10 CONECT H28 1 N3 END HET 0RS 63 HETNAM 0RS {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]p HETNAM 2 0RS yridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone FORMUL 0RS C28 H27 N7 O1 RESIDUE 0RT 47 CONECT FAC 1 CAZ CONECT CAZ 4 FAC FAD FAE CAM CONECT FAD 1 CAZ CONECT FAE 1 CAZ CONECT CAM 4 CAZ CAT H1 H2 CONECT CAT 3 CAM SAR CAG CONECT SAR 2 CAT C4 CONECT CAG 3 CAT C5 H3 CONECT C5 3 CAG C4 C6 CONECT C4 3 SAR C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H4 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAY CONECT NAY 3 C6 CAK CAJ CONECT CAK 4 NAY CAI H5 H6 CONECT CAI 4 CAK NAX H7 H8 CONECT CAJ 4 NAY CAH H9 H10 CONECT CAH 4 CAJ NAX H11 H12 CONECT NAX 3 CAI CAH CAS CONECT CAS 3 NAX SAQ NAN CONECT SAQ 2 CAS CBA CONECT CBA 4 SAQ CAA CAB CAL CONECT CAA 4 CBA H15 H16 H17 CONECT CAB 4 CBA H18 H19 H20 CONECT CAL 4 CBA NAN H21 H22 CONECT NAN 2 CAS CAL CONECT H1 1 CAM CONECT H2 1 CAM CONECT H3 1 CAG CONECT H4 1 C2 CONECT H5 1 CAK CONECT H6 1 CAK CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 CAJ CONECT H11 1 CAH CONECT H12 1 CAH CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAB CONECT H19 1 CAB CONECT H20 1 CAB CONECT H21 1 CAL CONECT H22 1 CAL END HET 0RT 47 HETNAM 0RT 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperaz HETNAM 2 0RT in-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin HETNAM 3 0RT e FORMUL 0RT C17 H20 F3 N5 S2 RESIDUE 0RU 32 CONECT NAJ 2 CAE CAQ CONECT CAE 3 NAJ CAC H1 CONECT CAC 3 CAE CAF H2 CONECT CAF 3 CAC NAK H3 CONECT NAK 2 CAF CAQ CONECT CAQ 3 NAJ NAK SAN CONECT SAN 2 CAQ CAI CONECT CAI 4 SAN CAP H4 H5 CONECT CAP 3 CAI NAL NAM CONECT NAL 3 CAP CAT H6 CONECT CAT 3 NAL CAO CAS CONECT CAO 3 CAT CAA CAG CONECT CAA 4 CAO H7 H8 H9 CONECT CAG 3 CAO CAD H10 CONECT CAD 3 CAG CAH H11 CONECT CAH 3 CAD CAS H12 CONECT CAS 3 CAT CAH CAR CONECT CAR 3 CAS OAB NAM CONECT OAB 1 CAR CONECT NAM 2 CAP CAR CONECT H1 1 CAE CONECT H2 1 CAC CONECT H3 1 CAF CONECT H4 1 CAI CONECT H5 1 CAI CONECT H6 1 NAL CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAG CONECT H11 1 CAD CONECT H12 1 CAH END HET 0RU 32 HETNAM 0RU 8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4 HETNAM 2 0RU (1H)-one FORMUL 0RU C14 H12 N4 O1 S1 RESIDUE 0RV 52 CONECT O 1 C CONECT C 3 O NAY CA CONECT NAY 3 C CAC CAD CONECT CAC 4 NAY H1 H2 H3 CONECT CAD 4 NAY H4 H5 H6 CONECT CA 4 C CB N H7 CONECT CB 4 CA CG H8 H9 CONECT N 3 CA CD H10 CONECT CD 4 N CG H12 H13 CONECT CG 4 CB CD SAO H14 CONECT SAO 2 CG CAT CONECT CAT 3 SAO CAV CAS CONECT CAV 3 CAT CAB CAZ CONECT CAB 4 CAV H15 H16 H17 CONECT CAS 3 CAT CAP NAN CONECT CAP 3 CAS OAE OAH CONECT OAE 2 CAP H18 CONECT OAH 1 CAP CONECT NAN 2 CAS CAZ CONECT CAZ 4 CAV NAN CBA H19 CONECT CBA 4 CAZ CAQ CAU H20 CONECT CAQ 3 CBA OAF OAI CONECT OAF 1 CAQ CONECT OAI 2 CAQ H21 CONECT CAU 4 CBA OAJ CAA H22 CONECT OAJ 2 CAU H23 CONECT CAA 4 CAU H24 H25 H26 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 CAD CONECT H7 1 CA CONECT H8 1 CB CONECT H9 1 CB CONECT H10 1 N CONECT H12 1 CD CONECT H13 1 CD CONECT H14 1 CG CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 OAE CONECT H19 1 CAZ CONECT H20 1 CBA CONECT H21 1 OAI CONECT H22 1 CAU CONECT H23 1 OAJ CONECT H24 1 CAA CONECT H25 1 CAA CONECT H26 1 CAA END HET 0RV 52 HETSYN 0RV Meropenem, hydroxylated form HETNAM 0RV (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)- HETNAM 2 0RV 5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl HETNAM 3 0RV -2H-pyrrole-5-carboxylic acid FORMUL 0RV C17 H25 N3 O6 S1 RESIDUE 0RX 48 CONECT O1 1 C1 CONECT C1 3 O1 C13 N1 CONECT C13 3 C1 C21 C14 CONECT C21 3 C13 C16 H1 CONECT C16 3 C21 N4 N3 CONECT N4 3 C16 C20 C17 CONECT C20 4 N4 C19 H2 H3 CONECT C19 4 C20 O3 H4 H5 CONECT O3 2 C19 C18 CONECT C18 4 O3 C17 H6 H7 CONECT C17 4 N4 C18 H8 H9 CONECT N3 2 C16 C15 CONECT C15 3 N3 C14 H10 CONECT C14 3 C13 C15 H11 CONECT N1 3 C1 C2 H12 CONECT C2 3 N1 C12 C3 CONECT C12 3 C2 C11 H13 CONECT C11 3 C12 C5 H14 CONECT C5 3 C11 C4 O2 CONECT C4 3 C5 C3 H15 CONECT C3 3 C2 C4 H16 CONECT O2 2 C5 C6 CONECT C6 3 O2 C10 C7 CONECT C10 3 C6 C9 H17 CONECT C9 3 C10 N2 H18 CONECT N2 2 C9 C8 CONECT C8 3 N2 C7 H19 CONECT C7 3 C6 C8 H20 CONECT H1 1 C21 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C19 CONECT H5 1 C19 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C15 CONECT H11 1 C14 CONECT H12 1 N1 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C4 CONECT H16 1 C3 CONECT H17 1 C10 CONECT H18 1 C9 CONECT H19 1 C8 CONECT H20 1 C7 END HET 0RX 48 HETNAM 0RX 2-(morpholin-4-yl)-N-[4-(pyridin-4-yloxy)phenyl]pyridin HETNAM 2 0RX e-4-carboxamide FORMUL 0RX C21 H20 N4 O3 RESIDUE 0RY 27 CONECT OAB 1 CAM CONECT CAM 3 OAB OAE CAF CONECT OAE 2 CAM H1 CONECT CAF 3 CAM CAG H2 CONECT CAG 3 CAF CAO H3 CONECT CAO 3 CAG OAD NAL CONECT OAD 1 CAO CONECT NAL 3 CAO CAP H4 CONECT CAP 3 NAL CAK CAI CONECT CAK 3 CAP CAQ H5 CONECT CAI 3 CAP CAH H6 CONECT CAH 3 CAI CAJ H7 CONECT CAJ 3 CAH CAQ H8 CONECT CAQ 3 CAK CAJ CAN CONECT CAN 3 CAQ OAC NAA CONECT OAC 1 CAN CONECT NAA 3 CAN H9 H10 CONECT H1 1 OAE CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 NAL CONECT H5 1 CAK CONECT H6 1 CAI CONECT H7 1 CAH CONECT H8 1 CAJ CONECT H9 1 NAA CONECT H10 1 NAA END HET 0RY 27 HETNAM 0RY (2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid FORMUL 0RY C11 H10 N2 O4 RESIDUE 0RZ 27 CONECT OAB 1 CAM CONECT CAM 3 OAB OAE CAF CONECT OAE 2 CAM H1 CONECT CAF 3 CAM CAG H2 CONECT CAG 3 CAF CAO H3 CONECT CAO 3 CAG OAD NAL CONECT OAD 1 CAO CONECT NAL 3 CAO CAP H4 CONECT CAP 3 NAL CAK CAI CONECT CAK 3 CAP CAQ H5 CONECT CAI 3 CAP CAH H6 CONECT CAH 3 CAI CAJ H7 CONECT CAJ 3 CAH CAQ H8 CONECT CAQ 3 CAK CAJ CAN CONECT CAN 3 CAQ OAC NAA CONECT OAC 1 CAN CONECT NAA 3 CAN H9 H10 CONECT H1 1 OAE CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 NAL CONECT H5 1 CAK CONECT H6 1 CAI CONECT H7 1 CAH CONECT H8 1 CAJ CONECT H9 1 NAA CONECT H10 1 NAA END HET 0RZ 27 HETNAM 0RZ (2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid FORMUL 0RZ C11 H10 N2 O4 RESIDUE 0S0 30 CONECT O01 1 C02 CONECT C02 3 O01 N03 C08 CONECT N03 3 C02 C04 H1 CONECT C04 3 N03 O05 C06 CONECT O05 2 C04 H11 CONECT C06 3 C04 C07 H2 CONECT C07 3 C06 C08 H3 CONECT C08 3 C02 C07 N09 CONECT N09 2 C08 N10 CONECT N10 2 N09 C11 CONECT C11 3 N10 C12 C20 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 S15 C19 CONECT S15 4 C14 O16 N17 O18 CONECT O16 1 S15 CONECT N17 3 S15 H7 H8 CONECT O18 1 S15 CONECT C19 3 C14 C20 H9 CONECT C20 3 C11 C19 H10 CONECT H1 1 N03 CONECT H2 1 C06 CONECT H3 1 C07 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 N17 CONECT H8 1 N17 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 O05 END HET 0S0 30 HETNAM 0S0 4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazeny HETNAM 2 0S0 l]benzenesulfonamide FORMUL 0S0 C11 H10 N4 O4 S1 RESIDUE 0S1 38 CONECT C1 4 O1 C3 C4 H CONECT O1 2 C1 HO CONECT C2 4 C3 C4 C5 HG CONECT C3 4 C1 C2 HGA H14 CONECT C4 4 C1 C2 N1 HB1 CONECT H 1 C1 CONECT HO 1 O1 CONECT C5 4 C2 C13 H15 H16 CONECT HG 1 C2 CONECT HGA 1 C3 CONECT N1 3 C4 S1 HB2 CONECT HB1 1 C4 CONECT S1 4 N1 C6 O2 O3 CONECT C6 3 S1 C7 C11 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H9 CONECT C11 3 C6 C10 H10 CONECT C12 4 C9 H11 H12 H13 CONECT HB2 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C12 CONECT C13 3 C5 C14 H17 CONECT C14 3 C13 H18 H19 CONECT H14 1 C3 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 END HET 0S1 38 HETNAM 0S1 N-((1R,2S)-2-allyl-4-oxocyclobutyl)-4-methylbenzenesulf HETNAM 2 0S1 onamide, bound form FORMUL 0S1 C14 H19 N1 O3 S1 RESIDUE 0S2 58 CONECT C12 4 C11 H1 H2 H3 CONECT C11 4 C12 C13 N07 H4 CONECT C14 3 C15 N07 O16 CONECT C13 4 C11 H5 H6 H7 CONECT C15 4 C14 C17 C21 H8 CONECT C17 4 C15 C18 H9 H10 CONECT C18 4 C17 C19 H11 H12 CONECT C19 4 C18 C20 C22 H13 CONECT C20 4 C19 C21 H14 H15 CONECT C21 4 C15 C20 H16 H17 CONECT C01 2 C03 C23 CONECT C02 3 C03 C06 H18 CONECT C03 3 C01 C02 S04 CONECT S04 2 C03 C05 CONECT C05 3 S04 C06 C08 CONECT C06 3 C02 C05 N07 CONECT N07 3 C11 C14 C06 CONECT C08 3 C05 O09 O10 CONECT O09 1 C08 CONECT O10 2 C08 H19 CONECT O16 1 C14 CONECT C22 4 C19 H20 H21 H22 CONECT C23 2 C01 C24 CONECT C24 4 C23 C25 C26 C27 CONECT C25 4 C24 H23 H24 H25 CONECT C26 4 C24 H26 H27 H28 CONECT C27 4 C24 H29 H30 H31 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C02 CONECT H19 1 O10 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C27 END HET 0S2 58 HETNAM 0S2 5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcycloh HETNAM 2 0S2 exyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic HETNAM 3 0S2 acid FORMUL 0S2 C22 H31 N1 O3 S1 RESIDUE 0S3 57 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 C03 N12 CONECT C03 3 C02 S04 C25 CONECT S04 2 C03 C05 CONECT C05 3 C01 S04 C06 CONECT C06 2 C05 C07 CONECT C07 2 C06 C08 CONECT C08 4 C07 C09 C10 C11 CONECT C09 4 C08 H2 H3 H4 CONECT C10 4 C08 H5 H6 H7 CONECT C11 4 C08 H8 H9 H10 CONECT N12 3 C02 C13 N14 CONECT C13 3 N12 C15 O16 CONECT N14 3 N12 C23 C24 CONECT C15 4 C13 C17 C21 H11 CONECT O16 1 C13 CONECT C17 4 C15 C18 H12 H13 CONECT C18 4 C17 C19 H14 H15 CONECT C19 4 C18 C20 C22 H16 CONECT C20 4 C19 C21 H17 H18 CONECT C21 4 C15 C20 H19 H20 CONECT C22 4 C19 H21 H22 H23 CONECT C23 4 N14 H24 H25 H26 CONECT C24 4 N14 H27 H28 H29 CONECT C25 3 C03 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 H30 CONECT H1 1 C01 CONECT H2 1 C09 CONECT H3 1 C09 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C15 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C24 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 O27 END HET 0S3 57 HETNAM 0S3 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans HETNAM 2 0S3 -4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-car HETNAM 3 0S3 boxylic acid FORMUL 0S3 C21 H30 N2 O3 S1 RESIDUE 0S4 72 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O19 CONECT C3 3 C2 C4 C33 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H3 CONECT C7 4 C5 C8 C9 C10 CONECT C8 3 C7 C13 C18 CONECT C9 4 C7 C12 H4 H5 CONECT C10 4 C7 C11 H6 H7 CONECT C11 4 C10 H8 H9 H10 CONECT C12 4 C9 H11 H12 H13 CONECT C13 3 C8 C14 H14 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 O30 CONECT C16 4 C14 H15 H16 H17 CONECT C17 3 C15 C18 H18 CONECT C18 3 C8 C17 H19 CONECT O19 2 C2 C20 CONECT O22 2 N23 H20 CONECT C20 4 O19 C21 H21 H22 CONECT C21 3 C20 N23 O24 CONECT N23 3 O22 C21 H23 CONECT O24 1 C21 CONECT C25 4 C26 C27 C28 C31 CONECT C26 4 C25 H24 H25 H26 CONECT C27 4 C25 H27 H28 H29 CONECT C28 4 C25 H30 H31 H32 CONECT C29 4 O30 C31 H33 H34 CONECT O30 2 C15 C29 CONECT C31 4 C25 C29 O32 H35 CONECT O32 2 C31 H36 CONECT C33 4 C3 H37 H38 H39 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 O22 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 N23 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C31 CONECT H36 1 O32 CONECT H37 1 C33 CONECT H38 1 C33 CONECT H39 1 C33 END HET 0S4 72 HETNAM 0S4 N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl HETNAM 2 0S4 ]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}aceta HETNAM 3 0S4 mide FORMUL 0S4 C27 H39 N1 O5 RESIDUE 0S5 59 CONECT C26 3 C25 C27 H1 CONECT C25 3 C26 C24 H2 CONECT C27 3 C26 C28 H3 CONECT C24 3 C25 C23 H4 CONECT C28 3 C27 C23 H5 CONECT C23 3 C24 C28 C21 CONECT C29 3 N2 O30 H6 CONECT C21 3 C23 N20 O22 CONECT C18 3 C17 N20 O19 CONECT C11 3 C4 N13 O12 CONECT C8 4 C9 C7 H7 H8 CONECT C9 4 C8 C10 H9 H10 CONECT C15 4 C16 C14 H11 H28 CONECT C16 4 C15 C17 H12 H13 CONECT C7 4 C8 C6 H14 H15 CONECT C10 4 C9 C6 H16 H17 CONECT C14 4 C15 N13 H18 H29 CONECT C17 4 C18 C16 N13 H19 CONECT C6 4 C7 C10 C5 H20 CONECT C5 4 C6 C4 H21 H22 CONECT C3 4 C4 N2 H23 H24 CONECT C4 4 C11 C5 C3 H25 CONECT N13 3 C11 C14 C17 CONECT N20 3 C21 C18 H26 CONECT N2 3 C29 C3 O1 CONECT O30 1 C29 CONECT O22 1 C21 CONECT O19 1 C18 CONECT O12 1 C11 CONECT O1 2 N2 H27 CONECT H1 1 C26 CONECT H2 1 C25 CONECT H3 1 C27 CONECT H4 1 C24 CONECT H5 1 C28 CONECT H6 1 C29 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C14 CONECT H19 1 C17 CONECT H20 1 C6 CONECT H21 1 C5 CONECT H22 1 C5 CONECT H23 1 C3 CONECT H24 1 C3 CONECT H25 1 C4 CONECT H26 1 N20 CONECT H27 1 O1 CONECT H28 1 C15 CONECT H29 1 C14 END HET 0S5 59 HETNAM 0S5 N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amin HETNAM 2 0S5 o]methyl}propanoyl]-L-prolinamide FORMUL 0S5 C22 H29 N3 O5 RESIDUE 0S6 47 CONECT CL1 1 C15 CONECT C15 3 CL1 C16 C13 CONECT C16 3 C15 C17 H1 CONECT C17 3 C16 C12 H2 CONECT C13 3 C15 C14 H3 CONECT C14 3 C13 C12 H4 CONECT C12 3 C17 C14 C8 CONECT C8 3 C12 C5 N10 CONECT C5 3 C8 C4 C3 CONECT C4 3 C5 C7 C2 CONECT C7 4 C4 H6 H7 H8 CONECT C2 3 C4 C6 S1 CONECT C6 4 C2 H9 H10 H11 CONECT S1 2 C2 C3 CONECT C3 3 C5 S1 N9 CONECT N9 3 C3 C11 C19 CONECT C11 3 N9 C28 N27 CONECT C28 4 C11 H12 H13 H14 CONECT N27 2 C11 N21 CONECT N21 2 N27 C19 CONECT C19 3 N9 N21 C20 CONECT N10 2 C8 C20 CONECT C20 4 C19 N10 C22 H17 CONECT C22 4 C20 C23 H18 H19 CONECT C23 3 C22 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 C26 CONECT C26 4 O25 H20 H21 H22 CONECT H1 1 C16 CONECT H2 1 C17 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H17 1 C20 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C26 END HET 0S6 47 HETNAM 0S6 methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thie HETNAM 2 0S6 no[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]aceta HETNAM 3 0S6 te FORMUL 0S6 C20 H19 Cl1 N4 O2 S1 RESIDUE 0S7 39 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 N24 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 N5 N22 CONECT N5 3 C4 C6 H5 CONECT C6 3 N5 N7 C20 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 N18 CONECT N9 3 C8 C10 H6 CONECT C10 4 N9 C11 H7 H8 CONECT C11 4 C10 C12 H9 H10 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 N16 H13 CONECT N16 2 C15 C17 CONECT C17 3 C12 N16 H14 CONECT N18 2 C8 C19 CONECT C19 3 N18 C20 H15 CONECT C20 3 C6 C19 BR1 CONECT BR1 1 C20 CONECT N22 3 C4 N24 H16 CONECT N24 2 C2 N22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N5 CONECT H6 1 N9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 N22 END HET 0S7 39 HETNAM 0S7 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridi HETNAM 2 0S7 n-3-yl)ethyl]pyrimidine-2,4-diamine FORMUL 0S7 C15 H16 Br1 N7 RESIDUE 0S8 46 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 3 C5 C7 N27 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 N9 N25 CONECT N9 3 C8 C10 H11 CONECT C10 3 N9 N11 C23 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N21 CONECT N13 3 C12 C14 H12 CONECT C14 4 N13 C15 H13 H14 CONECT C15 3 C14 C16 O20 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 C18 N19 CONECT C18 4 C17 H16 H17 H18 CONECT N19 2 C17 O20 CONECT O20 2 C15 N19 CONECT N21 2 C12 C22 CONECT C22 3 N21 C23 H19 CONECT C23 3 C10 C22 BR1 CONECT BR1 1 C23 CONECT N25 3 C8 N27 H20 CONECT N27 2 C6 N25 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C7 CONECT H11 1 N9 CONECT H12 1 N13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C16 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C22 CONECT H20 1 N25 END HET 0S8 46 HETNAM 0S8 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~ HETNAM 2 0S8 -[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diami HETNAM 3 0S8 ne FORMUL 0S8 C16 H20 Br1 N7 O2 RESIDUE 0S9 49 CONECT C26 3 C25 C27 H1 CONECT C25 3 C26 C24 H2 CONECT C27 3 C26 C28 H3 CONECT C24 3 C25 C23 H4 CONECT C28 3 C27 C23 H5 CONECT C3 3 C2 C4 H6 CONECT C17 3 C18 C16 H7 CONECT C11 3 C12 N10 H8 CONECT C23 3 C24 C28 C22 CONECT C12 3 C11 C13 BR1 CONECT C2 3 C3 C1 N6 CONECT C18 3 C17 C21 N19 CONECT C4 3 C3 C7 O5 CONECT C16 3 C17 N20 N15 CONECT C13 3 C12 N14 N15 CONECT C9 3 N10 N14 N8 CONECT C1 4 C2 H9 H10 H11 CONECT C22 4 C23 C21 H12 H13 CONECT C21 4 C18 C22 H14 H15 CONECT C7 4 C4 N8 H16 H17 CONECT N10 2 C11 C9 CONECT N6 2 C2 O5 CONECT N14 2 C13 C9 CONECT N20 3 C16 N19 H18 CONECT N19 2 C18 N20 CONECT N15 3 C16 C13 H19 CONECT N8 3 C9 C7 H20 CONECT O5 2 C4 N6 CONECT BR1 1 C12 CONECT H1 1 C26 CONECT H2 1 C25 CONECT H3 1 C27 CONECT H4 1 C24 CONECT H5 1 C28 CONECT H6 1 C3 CONECT H7 1 C17 CONECT H8 1 C11 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 N20 CONECT H19 1 N15 CONECT H20 1 N8 END HET 0S9 49 HETNAM 0S9 5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3 HETNAM 2 0S9 -(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine FORMUL 0S9 C20 H20 Br1 N7 O1 RESIDUE 0SA 78 CONECT CL 4 CK H1 H2 H3 CONECT CK 4 CL CJ H4 H5 CONECT CJ 4 CK CI H6 H7 CONECT CI 4 CJ CH H8 H9 CONECT CH 4 CI CG H10 H11 CONECT CG 4 CH CF H12 H13 CONECT CF 4 CG CD H14 H15 CONECT CD 4 CF CC H16 H17 CONECT CC 4 CD CB H18 H19 CONECT CB 4 CC CA H20 H21 CONECT CA 4 CB S1' H22 H23 CONECT S1' 2 CA C1' CONECT C1' 4 S1' C2' O5' H24 CONECT C2' 4 C1' O2' C3' H25 CONECT O2' 2 C2' H26 CONECT C3' 4 C2' O3' C4' H27 CONECT O3' 2 C3' H28 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H29 CONECT C6' 4 C5' O6' H30 H31 CONECT O6' 2 C6' H32 CONECT C4' 4 C3' C5' O1 H33 CONECT O1 2 C4' C1 CONECT C1 4 O1 O5 C2 H34 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H35 CONECT C6 4 C5 O6 H36 H37 CONECT O6 2 C6 H38 CONECT C4 4 C5 O4 C3 H39 CONECT O4 2 C4 H40 CONECT C3 4 C4 O3 C2 H41 CONECT O3 2 C3 H42 CONECT C2 4 C1 C3 O2 H43 CONECT O2 2 C2 H44 CONECT H1 1 CL CONECT H2 1 CL CONECT H3 1 CL CONECT H4 1 CK CONECT H5 1 CK CONECT H6 1 CJ CONECT H7 1 CJ CONECT H8 1 CI CONECT H9 1 CI CONECT H10 1 CH CONECT H11 1 CH CONECT H12 1 CG CONECT H13 1 CG CONECT H14 1 CF CONECT H15 1 CF CONECT H16 1 CD CONECT H17 1 CD CONECT H18 1 CC CONECT H19 1 CC CONECT H20 1 CB CONECT H21 1 CB CONECT H22 1 CA CONECT H23 1 CA CONECT H24 1 C1' CONECT H25 1 C2' CONECT H26 1 O2' CONECT H27 1 C3' CONECT H28 1 O3' CONECT H29 1 C5' CONECT H30 1 C6' CONECT H31 1 C6' CONECT H32 1 O6' CONECT H33 1 C4' CONECT H34 1 C1 CONECT H35 1 C5 CONECT H36 1 C6 CONECT H37 1 C6 CONECT H38 1 O6 CONECT H39 1 C4 CONECT H40 1 O4 CONECT H41 1 C3 CONECT H42 1 O3 CONECT H43 1 C2 CONECT H44 1 O2 END HET 0SA 78 HETNAM 0SA undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucop HETNAM 2 0SA yranoside FORMUL 0SA C23 H44 O10 S1 RESIDUE 0SB 49 CONECT C1 3 C2 C3 N24 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 C7 CONECT C5 3 C3 C6 H3 CONECT C6 3 C4 C5 H4 CONECT C7 3 C4 N8 C9 CONECT C11 3 C12 C9 H5 CONECT C12 3 C11 C10 H6 CONECT N13 3 C14 C10 H7 CONECT C15 3 C17 C14 H8 CONECT C17 3 C15 C19 C20 CONECT C18 3 C19 N16 H9 CONECT C19 3 C17 C18 H10 CONECT C27 4 N29 C25 H11 H12 CONECT F23 1 C20 CONECT C20 4 C17 F23 F21 F22 CONECT F21 1 C20 CONECT F22 1 C20 CONECT N16 2 C18 C14 CONECT C14 3 N13 C15 N16 CONECT C10 3 C12 N13 N8 CONECT N8 2 C7 C10 CONECT C9 3 C7 C11 H13 CONECT N24 3 C1 C26 C25 CONECT C26 4 N24 C28 H14 H15 CONECT C28 4 C26 N29 H16 H17 CONECT N29 3 C27 C28 H18 CONECT C25 4 C27 N24 H20 H21 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 N13 CONECT H8 1 C15 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C9 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 N29 CONECT H20 1 C25 CONECT H21 1 C25 END HET 0SB 49 HETNAM 0SB N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluo HETNAM 2 0SB romethyl)pyridin-2-amine FORMUL 0SB C21 H20 F3 N5 RESIDUE 0SC 70 CONECT F 1 C24 CONECT C24 3 F C23 C17 CONECT C23 3 C24 C22 H1 CONECT C22 3 C23 C21 H2 CONECT C21 3 C22 N5 C18 CONECT N5 3 C21 C20 H3 CONECT C20 3 N5 C19 H4 CONECT C19 3 C20 C18 H5 CONECT C18 3 C21 C19 C17 CONECT C17 3 C24 C18 C16 CONECT C16 3 C17 N4 N3 CONECT N4 2 C16 C13 CONECT C13 3 N4 C12 C14 CONECT C12 3 C13 C11 H6 CONECT C11 3 C12 C10 H7 CONECT N3 2 C16 C15 CONECT C15 3 N3 N6 C14 CONECT N6 3 C15 C28 C25 CONECT C28 4 N6 C27 H8 H9 CONECT C27 4 C28 O1 H10 H11 CONECT O1 2 C27 C26 CONECT C26 4 O1 C25 H12 H13 CONECT C25 4 N6 C26 H14 H15 CONECT C14 3 C13 C15 N2 CONECT N2 2 C14 C10 CONECT C10 3 C11 N2 C9 CONECT C9 4 C10 N1 H16 H17 CONECT N1 3 C9 C6 C7 CONECT C6 4 N1 C5 H19 H20 CONECT C5 4 C6 C4 H21 H22 CONECT C7 4 N1 C8 H23 H24 CONECT C8 4 C7 C4 H25 H26 CONECT C4 4 C5 C8 C2 H27 CONECT C2 4 C4 O2 C3 C1 CONECT O2 2 C2 H28 CONECT C3 4 C2 H29 H30 H31 CONECT C1 4 C2 H32 H33 H34 CONECT H1 1 C23 CONECT H2 1 C22 CONECT H3 1 N5 CONECT H4 1 C20 CONECT H5 1 C19 CONECT H6 1 C12 CONECT H7 1 C11 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H19 1 C6 CONECT H20 1 C6 CONECT H21 1 C5 CONECT H22 1 C5 CONECT H23 1 C7 CONECT H24 1 C7 CONECT H25 1 C8 CONECT H26 1 C8 CONECT H27 1 C4 CONECT H28 1 O2 CONECT H29 1 C3 CONECT H30 1 C3 CONECT H31 1 C3 CONECT H32 1 C1 CONECT H33 1 C1 CONECT H34 1 C1 END HET 0SC 70 HETNAM 0SC 2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyr HETNAM 2 0SC ido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2 HETNAM 3 0SC -ol FORMUL 0SC C28 H33 F1 N6 O2 RESIDUE 0SD 69 CONECT N 3 C5 C6 C8 CONECT C 4 C1 H2 H3 H4 CONECT O 2 C24 C25 CONECT C1 4 C O1 C2 C3 CONECT N1 2 C9 C13 CONECT O1 2 C1 H5 CONECT C2 4 C1 H6 H7 H8 CONECT N2 2 C14 C15 CONECT C3 4 C1 C4 C7 H9 CONECT N3 2 C12 C15 CONECT C4 4 C3 C5 H10 H11 CONECT N4 3 N5 C22 H12 CONECT C5 4 N C4 H13 H14 CONECT N5 2 N4 C20 CONECT C6 4 N C7 H15 H16 CONECT N6 3 C14 C23 C26 CONECT C7 4 C3 C6 H17 H18 CONECT C8 4 N C9 H19 H20 CONECT C9 3 N1 C8 C10 CONECT C10 3 C9 C11 H21 CONECT C11 3 C10 C12 H22 CONECT C12 3 N3 C11 C13 CONECT C13 3 N1 C12 C14 CONECT C14 3 N2 N6 C13 CONECT C15 3 N2 N3 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H23 CONECT C18 3 C17 C19 H24 CONECT C19 3 C18 C20 H25 CONECT C20 3 N5 C19 C21 CONECT C21 3 C16 C20 C22 CONECT C22 3 N4 C21 H26 CONECT C23 4 N6 C24 H27 H28 CONECT C24 4 O C23 H29 H30 CONECT C25 4 O C26 H31 H32 CONECT C26 4 N6 C25 H33 H34 CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C CONECT H5 1 O1 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 N4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H19 1 C8 CONECT H20 1 C8 CONECT H21 1 C10 CONECT H22 1 C11 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C22 CONECT H27 1 C23 CONECT H28 1 C23 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C26 CONECT H34 1 C26 END HET 0SD 69 HETNAM 0SD 2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2 HETNAM 2 0SD -d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol FORMUL 0SD C27 H33 N7 O2 RESIDUE 0SE 66 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 O34 CONECT C3 4 C2 H4 H5 H6 CONECT C4 4 C2 C5 C9 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C5 N7 H10 H11 CONECT N7 3 C6 C8 C10 CONECT C8 4 N7 C9 H13 H14 CONECT C9 4 C4 C8 H15 H16 CONECT C10 4 N7 C11 H17 H18 CONECT C11 3 C10 C12 N16 CONECT C12 3 C11 C13 H19 CONECT C13 3 C12 C14 H20 CONECT C14 3 C13 C15 N20 CONECT C15 3 C14 N16 C17 CONECT N16 2 C11 C15 CONECT C17 3 C15 N18 N28 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 C21 CONECT N20 2 C14 C19 CONECT C21 3 C19 C22 C26 CONECT C22 3 C21 N23 H21 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 N27 CONECT N25 2 C24 C26 CONECT C26 3 C21 N25 H22 CONECT N27 3 C24 H23 H24 CONECT N28 3 C17 C29 C33 CONECT C29 4 N28 C30 H25 H26 CONECT C30 4 C29 O31 H27 H28 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H29 H30 CONECT C33 4 N28 C32 H31 H32 CONECT O34 2 C2 H33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C22 CONECT H22 1 C26 CONECT H23 1 N27 CONECT H24 1 N27 CONECT H25 1 C29 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C32 CONECT H30 1 C32 CONECT H31 1 C33 CONECT H32 1 C33 CONECT H33 1 O34 END HET 0SE 66 HETNAM 0SE 2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyri HETNAM 2 0SE do[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2- HETNAM 3 0SE ol FORMUL 0SE C24 H32 N8 O2 RESIDUE 0SF 59 CONECT C1 4 C2 H2 H3 H4 CONECT C2 4 C1 C3 H6 H5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C5 C7 H8 CONECT C7 3 C6 C8 H9 CONECT C8 3 C3 C7 CL1 CONECT CL1 1 C8 CONECT O1 2 C5 C9 CONECT C9 3 O1 C10 N2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N1 H11 CONECT N1 2 C11 C12 CONECT C12 3 N1 N2 N3 CONECT N2 2 C9 C12 CONECT N3 3 C12 C13 C22 CONECT C13 4 N3 C14 H12 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 C18 H16 CONECT C18 3 C17 C19 O2 CONECT C19 3 C14 C18 H17 CONECT O2 2 C18 C20 CONECT C20 4 O2 C21 F3 F4 CONECT C21 4 C20 F1 F2 H18 CONECT F1 1 C21 CONECT F2 1 C21 CONECT F3 1 C20 CONECT F4 1 C20 CONECT C22 4 N3 C23 H20 H19 CONECT C23 4 C22 C24 O3 H1 CONECT C24 4 C23 F5 F6 F7 CONECT F5 1 C24 CONECT F6 1 C24 CONECT F7 1 C24 CONECT O3 2 C23 H21 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H6 1 C2 CONECT H5 1 C2 CONECT H7 1 C4 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 C21 CONECT H20 1 C22 CONECT H19 1 C22 CONECT H1 1 C23 CONECT H21 1 O3 END HET 0SF 59 HETNAM 0SF (2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-( HETNAM 2 0SF 1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoro HETNAM 3 0SF propan-2-ol FORMUL 0SF C24 H21 Cl1 F7 N3 O3 RESIDUE 0SG 122 CONECT C17 4 C16 H1 H2 H3 CONECT C16 4 C17 C15 H4 H5 CONECT C15 4 C16 C14 H6 H7 CONECT C14 4 C15 C13 H8 H9 CONECT C13 4 C14 C12 H10 H11 CONECT C12 4 C13 C11 H12 H13 CONECT C11 4 C12 C10 H14 H15 CONECT C10 4 C11 C9 H16 H17 CONECT C9 4 C10 C8 H18 H19 CONECT C8 4 C9 C7 H20 H21 CONECT C7 4 C8 C6 H22 H23 CONECT C6 4 C7 C5 H24 H25 CONECT C5 4 C6 C4 H26 H27 CONECT C4 3 C5 C3 H28 CONECT C3 3 C4 C2 H30 CONECT C2 4 C3 O1 C1 H32 CONECT O1 2 C2 H33 CONECT C1 4 C2 C N H34 CONECT C 4 C1 O H35 H36 CONECT O 2 C C43 CONECT C43 4 O O6 C44 H37 CONECT O6 2 C43 C47 CONECT C44 4 C43 O3 C45 H38 CONECT O3 2 C44 H39 CONECT C45 4 C44 O4 C46 H40 CONECT O4 2 C45 S CONECT S 4 O4 O9 O8 O10 CONECT O9 1 S CONECT O8 1 S CONECT O10 2 S H29 CONECT C46 4 C45 O5 C47 H41 CONECT O5 2 C46 H42 CONECT C47 4 O6 C46 C48 H43 CONECT C48 4 C47 O11 H44 H45 CONECT O11 2 C48 S1 CONECT S1 4 O11 O13 O14 O12 CONECT O13 1 S1 CONECT O14 2 S1 H31 CONECT O12 1 S1 CONECT N 3 C1 C18 H46 CONECT C18 3 N O2 C19 CONECT O2 1 C18 CONECT C19 4 C18 C20 H47 H48 CONECT C20 4 C19 C21 H49 H50 CONECT C21 4 C20 C22 H51 H52 CONECT C22 4 C21 C23 H53 H54 CONECT C23 4 C22 C24 H55 H56 CONECT C24 4 C23 C25 H57 H58 CONECT C25 4 C24 C26 H59 H60 CONECT C26 4 C25 C27 H61 H62 CONECT C27 4 C26 C28 H63 H64 CONECT C28 4 C27 C29 H65 H66 CONECT C29 4 C28 H67 H68 H69 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C8 CONECT H21 1 C8 CONECT H22 1 C7 CONECT H23 1 C7 CONECT H24 1 C6 CONECT H25 1 C6 CONECT H26 1 C5 CONECT H27 1 C5 CONECT H28 1 C4 CONECT H30 1 C3 CONECT H32 1 C2 CONECT H33 1 O1 CONECT H34 1 C1 CONECT H35 1 C CONECT H36 1 C CONECT H37 1 C43 CONECT H38 1 C44 CONECT H39 1 O3 CONECT H40 1 C45 CONECT H41 1 C46 CONECT H42 1 O5 CONECT H43 1 C47 CONECT H44 1 C48 CONECT H45 1 C48 CONECT H46 1 N CONECT H47 1 C19 CONECT H48 1 C19 CONECT H49 1 C20 CONECT H50 1 C20 CONECT H51 1 C21 CONECT H52 1 C21 CONECT H53 1 C22 CONECT H54 1 C22 CONECT H55 1 C23 CONECT H56 1 C23 CONECT H57 1 C24 CONECT H58 1 C24 CONECT H59 1 C25 CONECT H60 1 C25 CONECT H61 1 C26 CONECT H62 1 C26 CONECT H63 1 C27 CONECT H64 1 C27 CONECT H65 1 C28 CONECT H66 1 C28 CONECT H67 1 C29 CONECT H68 1 C29 CONECT H69 1 C29 CONECT H29 1 O10 CONECT H31 1 O14 END HET 0SG 122 HETNAM 0SG N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosy HETNAM 2 0SG l)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide FORMUL 0SG C36 H69 N1 O14 S2 RESIDUE 0SH 129 CONECT C18 4 C17 H1 H2 H3 CONECT C17 4 C18 C16 H4 H5 CONECT C16 4 C17 C15 H6 H7 CONECT C15 4 C16 C14 H8 H9 CONECT C14 4 C15 C13 H10 H11 CONECT C13 4 C14 C12 H12 H13 CONECT C12 4 C13 C11 H14 H15 CONECT C11 4 C12 C10 H16 H17 CONECT C10 4 C11 C9 H18 H19 CONECT C9 4 C10 C8 H20 H21 CONECT C8 4 C9 C7 H22 H23 CONECT C7 4 C8 C6 H24 H25 CONECT C6 4 C7 C5 H26 H27 CONECT C5 4 C6 C4 H28 H29 CONECT C4 4 C5 O4 C3 H30 CONECT O4 2 C4 H31 CONECT C3 4 C4 O3 C2 H32 CONECT O3 2 C3 H33 CONECT C2 4 C3 C1 N2 H34 CONECT C1 4 C2 O1A H35 H36 CONECT O1A 2 C1 C1A CONECT C1A 4 O1A O6A C2A H37 CONECT O6A 2 C1A C5M CONECT C5M 4 O6A C6A C4A H38 CONECT C6A 4 C5M O5A H39 H40 CONECT O5A 2 C6A H41 CONECT C4A 4 C5M O4A C3A H42 CONECT O4A 2 C4A H43 CONECT C3A 4 C4A O3A C2A H44 CONECT O3A 2 C3A H45 CONECT C2A 4 C1A C3A O2A H46 CONECT O2A 2 C2A H47 CONECT N2 3 C2 CAA H48 CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC H49 H50 CONECT CAC 4 CAB CAD H51 H52 CONECT CAD 4 CAC CAE H53 H54 CONECT CAE 4 CAD CAF H55 H56 CONECT CAF 4 CAE CAG H57 H58 CONECT CAG 4 CAF CAH H59 H60 CONECT CAH 4 CAG CAI H61 H62 CONECT CAI 4 CAH CAJ H63 H64 CONECT CAJ 4 CAI CAK H65 H66 CONECT CAK 4 CAJ CAL H67 H68 CONECT CAL 4 CAK CAM H69 H70 CONECT CAM 4 CAL CAN H71 H72 CONECT CAN 4 CAM CAO H73 H74 CONECT CAO 4 CAN CAP H75 H76 CONECT CAP 4 CAO H77 H78 H79 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C17 CONECT H5 1 C17 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C8 CONECT H23 1 C8 CONECT H24 1 C7 CONECT H25 1 C7 CONECT H26 1 C6 CONECT H28 1 C5 CONECT H30 1 C4 CONECT H31 1 O4 CONECT H32 1 C3 CONECT H33 1 O3 CONECT H34 1 C2 CONECT H35 1 C1 CONECT H36 1 C1 CONECT H37 1 C1A CONECT H38 1 C5M CONECT H39 1 C6A CONECT H40 1 C6A CONECT H41 1 O5A CONECT H42 1 C4A CONECT H43 1 O4A CONECT H44 1 C3A CONECT H45 1 O3A CONECT H46 1 C2A CONECT H47 1 O2A CONECT H48 1 N2 CONECT H49 1 CAB CONECT H50 1 CAB CONECT H51 1 CAC CONECT H52 1 CAC CONECT H53 1 CAD CONECT H54 1 CAD CONECT H55 1 CAE CONECT H56 1 CAE CONECT H57 1 CAF CONECT H58 1 CAF CONECT H59 1 CAG CONECT H60 1 CAG CONECT H61 1 CAH CONECT H62 1 CAH CONECT H63 1 CAI CONECT H64 1 CAI CONECT H65 1 CAJ CONECT H66 1 CAJ CONECT H67 1 CAK CONECT H68 1 CAK CONECT H69 1 CAL CONECT H70 1 CAL CONECT H71 1 CAM CONECT H72 1 CAM CONECT H73 1 CAN CONECT H74 1 CAN CONECT H75 1 CAO CONECT H76 1 CAO CONECT H77 1 CAP CONECT H78 1 CAP CONECT H79 1 CAP CONECT H27 1 C6 CONECT H29 1 C5 END HET 0SH 129 HETNAM 0SH N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihyd HETNAM 2 0SH roxyoctadecan-2-yl]hexadecanamide FORMUL 0SH C40 H79 N1 O9 RESIDUE 0SJ 40 CONECT OAB 1 CAU CONECT CAU 3 OAB CAL NAY CONECT CAL 3 CAU CAF H1 CONECT CAF 3 CAL CAG H2 CONECT CAG 3 CAF CAT H3 CONECT CAT 3 CAG NAY CAW CONECT NAY 3 CAU CAT CAP CONECT CAP 4 NAY CAV H4 H5 CONECT CAV 4 CAP CAN CAM H6 CONECT CAN 4 CAV NAX H7 H8 CONECT CAM 4 CAV CAW H9 H10 CONECT CAW 4 CAT CAM CAO H11 CONECT CAO 4 CAW NAX H12 H13 CONECT NAX 3 CAN CAO CAQ CONECT CAQ 3 NAX OAA CAR CONECT OAA 1 CAQ CONECT CAR 3 CAQ CAH CAI CONECT CAH 3 CAR CAJ H14 CONECT CAJ 3 CAH CAS H15 CONECT CAS 3 CAJ CL1 CAK CONECT CL1 1 CAS CONECT CAK 3 CAS CAI H19 CONECT CAI 3 CAR CAK H20 CONECT H1 1 CAL CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CAV CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAW CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAH CONECT H15 1 CAJ CONECT H19 1 CAK CONECT H20 1 CAI END HET 0SJ 40 HETNAM 0SJ (1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1, HETNAM 2 0SJ 5-methanopyrido[1,2-a][1,5]diazocin-8-one FORMUL 0SJ C18 H17 Cl1 N2 O2 RESIDUE 0SK 46 CONECT NBE 3 OAE CAX H1 CONECT OAE 2 NBE H2 CONECT CAX 3 NBE CBB CAJ CONECT CBB 3 CAX SAV CBA CONECT SAV 2 CBB CAY CONECT CAJ 3 CAX CAW H3 CONECT CAW 3 CAJ CBG CAK CONECT CBG 4 CAW FAG FAH FAF CONECT FAG 1 CBG CONECT FAH 1 CBG CONECT FAF 1 CBG CONECT CAK 3 CAW CBA H4 CONECT CBA 3 CBB CAK CAZ CONECT CAZ 3 CBA OAD NAR CONECT OAD 1 CAZ CONECT NAR 2 CAZ CAY CONECT CAY 3 SAV NAR NBF CONECT NBF 3 CAY CAM CAL CONECT CAM 4 NBF CAO H5 H6 CONECT CAO 4 CAM CBH H7 H8 CONECT CAL 4 NBF CAN H9 H10 CONECT CAN 4 CAL CBH H11 H12 CONECT CBH 4 CAO CAN OAT OAS CONECT OAT 2 CBH CBD CONECT OAS 2 CBH CAP CONECT CAP 4 OAS CBD H13 H14 CONECT CBD 4 OAT CAP CAA H15 CONECT CAA 4 CBD H16 H17 H18 CONECT H1 1 NBE CONECT H2 1 OAE CONECT H3 1 CAJ CONECT H4 1 CAK CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAL CONECT H10 1 CAL CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAP CONECT H14 1 CAP CONECT H15 1 CBD CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA END HET 0SK 46 HETNAM 0SK 8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[ HETNAM 2 0SK 4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4 HETNAM 3 0SK -one FORMUL 0SK C17 H18 F3 N3 O4 S1 RESIDUE 0SL 39 CONECT CAK 3 CAS CAQ H1 CONECT CAS 3 CAK CAI CAR CONECT CAI 3 CAS CAF H2 CONECT CAF 3 CAI CAE H3 CONECT CAE 3 CAF CAH H4 CONECT CAH 3 CAE CAR H5 CONECT CAR 3 CAS CAH CAJ CONECT CAJ 3 CAR CAG H6 CONECT CAG 3 CAJ CAQ H7 CONECT CAQ 3 CAK CAG SAV CONECT SAV 4 CAQ OAB OAC NAU CONECT OAB 1 SAV CONECT OAC 1 SAV CONECT NAU 3 SAV CAO CAN CONECT CAO 4 NAU CAT H8 H9 CONECT CAN 4 NAU CAL H10 H11 CONECT CAL 4 CAN CAM H12 H13 CONECT CAM 4 CAL CAT H14 H15 CONECT CAT 4 CAO CAM CAP H16 CONECT CAP 3 CAT OAD OAA CONECT OAD 1 CAP CONECT OAA 2 CAP H17 CONECT H1 1 CAK CONECT H2 1 CAI CONECT H3 1 CAF CONECT H4 1 CAE CONECT H5 1 CAH CONECT H6 1 CAJ CONECT H7 1 CAG CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAT CONECT H17 1 OAA END HET 0SL 39 HETNAM 0SL (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic HETNAM 2 0SL acid FORMUL 0SL C16 H17 N1 O4 S1 RESIDUE 0SM 94 CONECT C1 4 O3P CBV H11C H12C CONECT C3 4 CBU H31C H32C H33C CONECT C4 4 C5 O4P H41C H42C CONECT C5 4 C4 N H51C H52C CONECT C6 4 N H61C H62C H63C CONECT C7 4 N H71C H72C H73C CONECT C8 4 N H81C H82C H83C CONECT C11 3 C12 O11 NBQ CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 CBU H2 CONECT O11 1 C11 CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT NBQ 3 C11 CBV HBQ CONECT O4P 2 C4 P CONECT CBV 4 C1 NBQ CBU HBV CONECT P 4 O1P O2P O3P O4P CONECT CBU 4 C3 O2 CBV HBU CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HBV 1 CBV CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT HBU 1 CBU CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HBQ 1 NBQ CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H2 1 O2 CONECT H1P 1 O1P END HET 0SM 94 HETSYN 0SM N-OCTADECANOYL-D-ERYTHRO-SPHINGOSYLPHOSPHORYLCHOLINE HETNAM 0SM TRIMETHYL-[2-[[(2S,3S)-2-(OCTADECANOYLAMINO)-3-OXIDANYL HETNAM 2 0SM -BUTOXY]-OXIDANYL-PHOSPHORYL]OXYETHYL]AZANIUM FORMUL 0SM C27 H58 N2 O6 P1 1+ RESIDUE 0SN 62 CONECT C23 3 C24 C22 H23 CONECT C27 3 C26 C22 H27 CONECT C24 3 C23 C25 H24 CONECT C26 3 C27 C25 H26 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C7 H6 CONECT C8 3 C7 C9 H8 CONECT C22 3 C23 C27 C21 CONECT C25 3 C24 C26 C28 CONECT C4 3 C5 C9 N3 CONECT C7 3 C6 C8 N11 CONECT C9 3 C8 C4 S10 CONECT C2 3 C1 N3 S10 CONECT C12 3 C14 N11 O13 CONECT C17 3 C19 N16 O18 CONECT C30 3 C29 O31 O32 CONECT C33 3 C29 O34 O35 CONECT C1 4 C2 H11C H12C H13C CONECT C21 4 C22 C20 H211 H212 CONECT C28 4 C25 C29 H281 H282 CONECT C14 4 C12 C15 H141 H142 CONECT C19 4 C17 C20 H191 H192 CONECT C20 4 C21 C19 H201 H202 CONECT C15 4 C14 N16 H151 H152 CONECT C29 4 C30 C33 C28 H29 CONECT N3 2 C4 C2 CONECT N11 3 C7 C12 H11 CONECT N16 3 C17 C15 H16 CONECT O13 1 C12 CONECT O18 1 C17 CONECT O31 1 C30 CONECT O34 1 C33 CONECT O32 2 C30 H32 CONECT O35 2 C33 H35 CONECT S10 2 C9 C2 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H11 1 N11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H16 1 N16 CONECT H29 1 C29 CONECT H32 1 O32 CONECT H35 1 O35 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 END HET 0SN 62 HETNAM 0SN {4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXO HETNAM 2 0SN PROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID FORMUL 0SN C25 H27 N3 O6 S1 RESIDUE 0SO 66 CONECT O27 1 C25 CONECT C25 3 O27 O26 N24 CONECT O26 2 C25 C28 CONECT C28 4 O26 C31 C30 C29 CONECT C31 4 C28 H1 H2 H3 CONECT C30 4 C28 H4 H5 H6 CONECT C29 4 C28 H7 H8 H9 CONECT N24 3 C25 C23 H34 CONECT C23 4 N24 C22 H10 H35 CONECT C22 4 C23 C21 H11 H12 CONECT C21 4 C22 N19 H13 H14 CONECT N19 3 C21 C18 H15 CONECT C18 3 N19 O20 N17 CONECT O20 1 C18 CONECT N17 3 C18 C11 H16 CONECT C11 3 N17 C12 N8 CONECT C12 3 C11 C10 H17 CONECT C10 3 C12 C13 N9 CONECT C13 4 C10 C16 C15 C14 CONECT C16 4 C13 H18 H19 H20 CONECT C15 4 C13 H21 H22 H23 CONECT C14 4 C13 H24 H25 H26 CONECT N9 2 C10 N8 CONECT N8 3 C11 N9 C4 CONECT C4 3 N8 C2 C6 CONECT C2 3 C4 C1 H27 CONECT C6 3 C4 C5 H28 CONECT C5 3 C6 C3 H29 CONECT C3 3 C5 C7 C1 CONECT C7 4 C3 H30 H31 H32 CONECT C1 3 C2 C3 H33 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C31 CONECT H4 1 C30 CONECT H5 1 C30 CONECT H6 1 C30 CONECT H7 1 C29 CONECT H8 1 C29 CONECT H9 1 C29 CONECT H10 1 C23 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 N19 CONECT H16 1 N17 CONECT H17 1 C12 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C15 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C2 CONECT H28 1 C6 CONECT H29 1 C5 CONECT H30 1 C7 CONECT H31 1 C7 CONECT H32 1 C7 CONECT H33 1 C1 CONECT H34 1 N24 CONECT H35 1 C23 END HET 0SO 66 HETNAM 0SO tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyr HETNAM 2 0SO azol-5-yl]carbamoyl}amino)propyl]carbamate FORMUL 0SO C23 H35 N5 O3 RESIDUE 0SP 56 CONECT OXT 2 P HOXT CONECT P 4 OXT OP1 OP2 O5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CA1 HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT S1 2 S2 CG1 CONECT S2 2 S1 CG2 CONECT CA1 4 N6 CB1 HA1 HA1A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CG1 4 S1 CB1 HG1 HG1A CONECT CA2 4 CB2 HA2 HA2A HA2B CONECT CB2 4 CA2 CG2 HB2 HB2A CONECT CG2 4 S2 CB2 HG2 HG2A CONECT HOXT 1 OXT CONECT HOP1 1 OP1 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H2 1 C2 CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HA2 1 CA2 CONECT HA2A 1 CA2 CONECT HA2B 1 CA2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 END HET 0SP 56 HETNAM 0SP 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(di HETNAM 2 0SP hydrogen phosphate) FORMUL 0SP C16 H26 N5 O6 P1 S2 RESIDUE 0SQ 40 CONECT O14 1 C12 CONECT C12 3 O14 N13 N11 CONECT N13 3 C12 H1 H2 CONECT N11 3 C12 C1 H3 CONECT C1 3 N11 C3 N2 CONECT C3 3 C1 C5 H4 CONECT C5 3 C3 C6 N4 CONECT C6 4 C5 C9 C8 C7 CONECT C9 4 C6 H5 H6 H7 CONECT C8 4 C6 H8 H9 H10 CONECT C7 4 C6 H11 H12 H13 CONECT N4 2 C5 N2 CONECT N2 3 C1 N4 C10 CONECT C10 3 N2 C19 C16 CONECT C19 3 C10 C18 H14 CONECT C18 3 C19 C17 H15 CONECT C17 3 C18 C20 C15 CONECT C20 4 C17 H16 H17 H18 CONECT C15 3 C17 C16 H19 CONECT C16 3 C10 C15 H20 CONECT H1 1 N13 CONECT H2 1 N13 CONECT H3 1 N11 CONECT H4 1 C3 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C19 CONECT H15 1 C18 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C15 CONECT H20 1 C16 END HET 0SQ 40 HETNAM 0SQ 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL 0SQ C15 H20 N4 O1 RESIDUE 0SR 62 CONECT O28 1 C17 CONECT C17 3 O28 N16 N18 CONECT N16 3 C17 C10 H1 CONECT C10 3 N16 C11 N7 CONECT C11 3 C10 C9 H2 CONECT C9 3 C11 C12 N8 CONECT C12 4 C9 C15 C14 C13 CONECT C15 4 C12 H3 H4 H5 CONECT C14 4 C12 H6 H7 H8 CONECT C13 4 C12 H9 H10 H11 CONECT N8 2 C9 N7 CONECT N7 3 C10 N8 C4 CONECT C4 3 N7 C2 C6 CONECT C2 3 C4 C1 H12 CONECT C6 3 C4 C5 H13 CONECT C5 3 C6 C3 H14 CONECT C3 3 C5 C29 C1 CONECT C29 4 C3 H15 H16 H17 CONECT C1 3 C2 C3 H18 CONECT N18 3 C17 C19 H19 CONECT C19 4 N18 C20 H20 H21 CONECT C20 4 C19 C21 H22 H23 CONECT C21 4 C20 N22 H24 H25 CONECT N22 3 C21 C27 C25 CONECT C27 4 N22 C26 H27 H28 CONECT C26 4 C27 O24 H29 H30 CONECT O24 2 C26 C23 CONECT C23 4 O24 C25 H31 H32 CONECT C25 4 N22 C23 H33 H34 CONECT H1 1 N16 CONECT H2 1 C11 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C2 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C1 CONECT H19 1 N18 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C23 CONECT H32 1 C23 CONECT H33 1 C25 CONECT H34 1 C25 END HET 0SR 62 HETNAM 0SR 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[ HETNAM 2 0SR 3-(morpholin-4-yl)propyl]urea FORMUL 0SR C22 H33 N5 O2 RESIDUE 0SS 96 CONECT O31 1 C29 CONECT C29 3 O31 N30 N28 CONECT N30 3 C29 C32 H1 CONECT C32 3 N30 N35 C33 CONECT N35 3 C32 C41 N36 CONECT C41 3 N35 C46 C42 CONECT C46 3 C41 C45 H2 CONECT C45 3 C46 C44 H3 CONECT C44 3 C45 C47 C43 CONECT C47 4 C44 H4 H5 H6 CONECT C43 3 C44 C42 H7 CONECT C42 3 C41 C43 H8 CONECT N36 2 N35 C34 CONECT C34 3 N36 C37 C33 CONECT C37 4 C34 C40 C39 C38 CONECT C40 4 C37 H9 H10 H11 CONECT C39 4 C37 H12 H13 H14 CONECT C38 4 C37 H15 H16 H17 CONECT C33 3 C32 C34 H18 CONECT N28 3 C29 C27 H19 CONECT C27 4 N28 C26 H20 H21 CONECT C26 4 C27 N24 H22 H23 CONECT N24 3 C26 C23 C25 CONECT C23 4 N24 C21 H25 H26 CONECT C21 4 C23 N19 H27 H28 CONECT C25 4 N24 C22 H29 H30 CONECT C22 4 C25 N19 H31 H32 CONECT N19 3 C21 C22 C18 CONECT C18 3 N19 O20 N17 CONECT O20 1 C18 CONECT N17 3 C18 C10 H33 CONECT C10 3 N17 C12 N8 CONECT C12 3 C10 C11 H34 CONECT C11 3 C12 C13 N9 CONECT C13 4 C11 C16 C15 C14 CONECT C16 4 C13 H35 H36 H37 CONECT C15 4 C13 H38 H39 H40 CONECT C14 4 C13 H41 H42 H43 CONECT N9 2 C11 N8 CONECT N8 3 C10 N9 C4 CONECT C4 3 N8 C2 C6 CONECT C2 3 C4 C1 H44 CONECT C6 3 C4 C5 H45 CONECT C5 3 C6 C3 H46 CONECT C3 3 C5 C7 C1 CONECT C7 4 C3 H47 H48 H49 CONECT C1 3 C2 C3 H50 CONECT H1 1 N30 CONECT H2 1 C46 CONECT H3 1 C45 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C47 CONECT H7 1 C43 CONECT H8 1 C42 CONECT H9 1 C40 CONECT H10 1 C40 CONECT H11 1 C40 CONECT H12 1 C39 CONECT H13 1 C39 CONECT H14 1 C39 CONECT H15 1 C38 CONECT H16 1 C38 CONECT H17 1 C38 CONECT H18 1 C33 CONECT H19 1 N28 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 N17 CONECT H34 1 C12 CONECT H35 1 C16 CONECT H36 1 C16 CONECT H37 1 C16 CONECT H38 1 C15 CONECT H39 1 C15 CONECT H40 1 C15 CONECT H41 1 C14 CONECT H42 1 C14 CONECT H43 1 C14 CONECT H44 1 C2 CONECT H45 1 C6 CONECT H46 1 C5 CONECT H47 1 C7 CONECT H48 1 C7 CONECT H49 1 C7 CONECT H50 1 C1 END HET 0SS 96 HETNAM 0SS N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[ HETNAM 2 0SS 2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]ca HETNAM 3 0SS rbamoyl}amino)ethyl]piperazine-1-carboxamide FORMUL 0SS C36 H49 N9 O2 RESIDUE 0ST 59 CONECT O21 1 C18 CONECT C18 3 O21 N17 N19 CONECT N17 3 C18 C11 H1 CONECT C11 3 N17 C12 N8 CONECT C12 3 C11 C10 H2 CONECT C10 3 C12 C13 N9 CONECT C13 4 C10 C16 C15 C14 CONECT C16 4 C13 H3 H4 H5 CONECT C15 4 C13 H6 H7 H8 CONECT C14 4 C13 H9 H10 H11 CONECT N9 2 C10 N8 CONECT N8 3 C11 N9 C4 CONECT C4 3 N8 C2 C6 CONECT C2 3 C4 C1 H12 CONECT C6 3 C4 C5 H13 CONECT C5 3 C6 C3 H14 CONECT C3 3 C5 C7 C1 CONECT C7 4 C3 H15 H16 H17 CONECT C1 3 C2 C3 H18 CONECT N19 3 C18 C20 H19 CONECT C20 4 N19 C22 H20 H21 CONECT C22 4 C20 N23 H22 H23 CONECT N23 3 C22 C28 C26 CONECT C28 4 N23 C27 H25 H26 CONECT C27 4 C28 O25 H27 H28 CONECT O25 2 C27 C24 CONECT C24 4 O25 C26 H29 H30 CONECT C26 4 N23 C24 H31 H32 CONECT H1 1 N17 CONECT H2 1 C12 CONECT H3 1 C16 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C2 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C1 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 C26 CONECT H32 1 C26 END HET 0ST 59 HETNAM 0ST 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[ HETNAM 2 0ST 2-(morpholin-4-yl)ethyl]urea FORMUL 0ST C21 H31 N5 O2 RESIDUE 0SU 47 CONECT O23 1 C18 CONECT C18 3 O23 N19 N17 CONECT N19 3 C18 C20 H1 CONECT C20 4 N19 C21 H2 H3 CONECT C21 4 C20 O22 H4 H5 CONECT O22 2 C21 H6 CONECT N17 3 C18 C10 H7 CONECT C10 3 N17 C11 N7 CONECT C11 3 C10 C9 H8 CONECT C9 3 C11 C12 N8 CONECT C12 4 C9 C15 C14 C13 CONECT C15 4 C12 H9 H10 H11 CONECT C14 4 C12 H12 H13 H14 CONECT C13 4 C12 H15 H16 H17 CONECT N8 2 C9 N7 CONECT N7 3 C10 N8 C4 CONECT C4 3 N7 C2 C6 CONECT C2 3 C4 C1 H18 CONECT C6 3 C4 C5 H19 CONECT C5 3 C6 C3 H20 CONECT C3 3 C5 C16 C1 CONECT C16 4 C3 H21 H22 H23 CONECT C1 3 C2 C3 H24 CONECT H1 1 N19 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 O22 CONECT H7 1 N17 CONECT H8 1 C11 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C2 CONECT H19 1 C6 CONECT H20 1 C5 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C1 END HET 0SU 47 HETNAM 0SU 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-( HETNAM 2 0SU 2-hydroxyethyl)urea FORMUL 0SU C17 H24 N4 O2 RESIDUE 0SV 56 CONECT O20 1 C18 CONECT C18 3 O20 N19 N17 CONECT N19 3 C18 C21 H1 CONECT C21 4 N19 C22 H2 H3 CONECT C22 4 C21 C23 H4 H5 CONECT C23 4 C22 C24 H6 H7 CONECT C24 4 C23 C25 H8 H9 CONECT C25 4 C24 O26 H10 H11 CONECT O26 2 C25 H12 CONECT N17 3 C18 C1 H13 CONECT C1 3 N17 N5 C2 CONECT N5 3 C1 N4 C6 CONECT N4 2 N5 C3 CONECT C3 3 N4 C12 C2 CONECT C12 4 C3 C15 C14 C13 CONECT C15 4 C12 H14 H15 H16 CONECT C14 4 C12 H17 H18 H19 CONECT C13 4 C12 H20 H21 H22 CONECT C2 3 C1 C3 H23 CONECT C6 3 N5 C11 C10 CONECT C11 3 C6 C9 H24 CONECT C9 3 C11 C7 H25 CONECT C7 3 C9 C16 C8 CONECT C16 4 C7 H26 H27 H28 CONECT C8 3 C7 C10 H29 CONECT C10 3 C6 C8 H30 CONECT H1 1 N19 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C23 CONECT H7 1 C23 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 O26 CONECT H13 1 N17 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C2 CONECT H24 1 C11 CONECT H25 1 C9 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C16 CONECT H29 1 C8 CONECT H30 1 C10 END HET 0SV 56 HETNAM 0SV 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-( HETNAM 2 0SV 5-hydroxypentyl)urea FORMUL 0SV C20 H30 N4 O2 RESIDUE 0SW 34 CONECT N11 3 C10 C12 H1 CONECT C10 3 N11 C2 N8 CONECT C2 3 C10 C4 C1 CONECT C4 3 C2 C6 H2 CONECT C6 3 C4 C5 H3 CONECT C5 3 C6 C3 H4 CONECT C3 3 C5 C1 H5 CONECT N8 2 C10 C7 CONECT C7 3 N8 N9 H6 CONECT N9 2 C7 C1 CONECT C1 3 C2 C3 N9 CONECT C12 4 N11 C13 H7 H8 CONECT C13 4 C12 C14 H9 H10 CONECT C14 3 C13 C19 C17 CONECT C19 3 C14 C18 H11 CONECT C18 3 C19 C16 H12 CONECT C16 3 C18 C15 H13 CONECT C15 3 C16 C17 H14 CONECT C17 3 C14 C15 H15 CONECT H1 1 N11 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C3 CONECT H6 1 C7 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C19 CONECT H12 1 C18 CONECT H13 1 C16 CONECT H14 1 C15 CONECT H15 1 C17 END HET 0SW 34 HETNAM 0SW N-(2-phenylethyl)quinazolin-4-amine FORMUL 0SW C16 H15 N3 RESIDUE 0SX 32 CONECT CAH 4 CAF CAT H1 H2 CONECT CAF 4 CAH CAG H3 H4 CONECT CAG 4 CAF NAJ H5 H6 CONECT NAJ 3 CAG CAT H7 CONECT CAT 4 CAH NAJ CAN H9 CONECT CAN 3 CAT NAI NAK CONECT NAI 2 CAN CAR CONECT CAR 3 NAI CAQ CAS CONECT CAQ 3 CAR CAE CAP CONECT CAE 3 CAQ CAM H10 CONECT CAM 3 CAE CL CAC CONECT CL 1 CAM CONECT CAC 3 CAM CAD H11 CONECT CAD 3 CAC CAP H12 CONECT CAP 3 CAQ CAD OAL CONECT OAL 2 CAP CAS CONECT CAS 3 CAR OAL CAO CONECT CAO 3 CAS OAA NAK CONECT OAA 1 CAO CONECT NAK 3 CAN CAO H13 CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAF CONECT H4 1 CAF CONECT H5 1 CAG CONECT H6 1 CAG CONECT H7 1 NAJ CONECT H9 1 CAT CONECT H10 1 CAE CONECT H11 1 CAC CONECT H12 1 CAD CONECT H13 1 NAK END HET 0SX 32 HETNAM 0SX 8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyr HETNAM 2 0SX imidin-4(3H)-one FORMUL 0SX C14 H12 Cl1 N3 O2 RESIDUE 0SY 27 CONECT CAF 3 CAO CAN H1 CONECT CAO 3 CAF CAL CAP CONECT CAL 3 CAO OAA NAJ CONECT OAA 1 CAL CONECT NAJ 3 CAL CAG H2 CONECT CAG 4 NAJ CAH H3 H10 CONECT CAH 4 CAG CAP H4 H11 CONECT CAP 3 CAO CAH NAK CONECT NAK 3 CAP CAN H5 CONECT CAN 3 CAF NAK CAM CONECT CAM 3 CAN CAD CAE CONECT CAD 3 CAM CAB H6 CONECT CAB 3 CAD NAI H7 CONECT NAI 2 CAB CAC CONECT CAC 3 NAI CAE H8 CONECT CAE 3 CAM CAC H9 CONECT H1 1 CAF CONECT H2 1 NAJ CONECT H3 1 CAG CONECT H4 1 CAH CONECT H5 1 NAK CONECT H6 1 CAD CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAE CONECT H10 1 CAG CONECT H11 1 CAH END HET 0SY 27 HETNAM 0SY 2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]py HETNAM 2 0SY ridin-4-one FORMUL 0SY C12 H11 N3 O1 RESIDUE 0SZ 37 CONECT OAA 2 CAP H1 CONECT CAP 3 OAA OAD CAQ CONECT OAD 1 CAP CONECT CAQ 3 CAP CAL CAH CONECT CAL 3 CAQ CAT H2 CONECT CAH 3 CAQ CAG H3 CONECT CAG 3 CAH CAK H4 CONECT CAK 3 CAG CAT H5 CONECT CAT 3 CAL CAK SAV CONECT SAV 4 CAT OAB OAC NAU CONECT OAB 1 SAV CONECT OAC 1 SAV CONECT NAU 3 SAV CAN CAO CONECT CAN 4 NAU CAM H6 H7 CONECT CAM 4 CAN CAR H8 H9 CONECT CAR 3 CAM CAI CAS CONECT CAI 3 CAR CAE H10 CONECT CAE 3 CAI CAF H11 CONECT CAF 3 CAE CAJ H12 CONECT CAJ 3 CAF CAS H13 CONECT CAS 3 CAR CAJ CAO CONECT CAO 4 NAU CAS H14 H15 CONECT H1 1 OAA CONECT H2 1 CAL CONECT H3 1 CAH CONECT H4 1 CAG CONECT H5 1 CAK CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAI CONECT H11 1 CAE CONECT H12 1 CAF CONECT H13 1 CAJ CONECT H14 1 CAO CONECT H15 1 CAO END HET 0SZ 37 HETNAM 0SZ 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid FORMUL 0SZ C16 H15 N1 O4 S1 RESIDUE 0T0 41 CONECT CAN 4 CAM NAV H1 H2 CONECT CAM 4 CAN CAT H3 H4 CONECT CAT 3 CAM CAJ CAU CONECT CAJ 3 CAT CAE H5 CONECT CAE 3 CAJ CAF H6 CONECT CAF 3 CAE CAK H7 CONECT CAK 3 CAF CAU H8 CONECT CAU 3 CAT CAK CAO CONECT CAO 4 CAU NAV H9 H10 CONECT NAV 3 CAN CAO SAW CONECT SAW 4 NAV OAC OAD CAS CONECT OAC 1 SAW CONECT OAD 1 SAW CONECT CAS 3 SAW CAL CAI CONECT CAL 3 CAS CAR H11 CONECT CAI 3 CAS CAG H12 CONECT CAG 3 CAI CAH H13 CONECT CAH 3 CAG CAR H14 CONECT CAR 3 CAL CAH CAQ CONECT CAQ 3 CAR OAB NAP CONECT OAB 1 CAQ CONECT NAP 3 CAQ CAA H15 CONECT CAA 4 NAP H16 H17 H18 CONECT H1 1 CAN CONECT H2 1 CAN CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 CAJ CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAK CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAL CONECT H12 1 CAI CONECT H13 1 CAG CONECT H14 1 CAH CONECT H15 1 NAP CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA END HET 0T0 41 HETNAM 0T0 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylben HETNAM 2 0T0 zamide FORMUL 0T0 C17 H18 N2 O3 S1 RESIDUE 0T1 86 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H1 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5M N9A CONECT C5M 3 C4A C6A N7A CONECT C6A 3 N1A C5M N6A CONECT N6A 3 C6A H2 H3 CONECT N7A 2 C5M C8A CONECT C8A 3 N7A N9A H4 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H5 CONECT C2B 4 C1B O2B C3B H6 CONECT O2B 2 C2B H7 CONECT C3B 4 C2B O3B C4B H8 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 2 P3B H9 CONECT O8A 1 P3B CONECT O9A 2 P3B H10 CONECT C4B 4 C3B O4B C5B H11 CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H12 H13 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A H14 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A H15 CONECT O5A 1 P2A CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H16 H17 CONECT CDP 4 CBP H18 H19 H20 CONECT CEP 4 CBP H21 H22 H23 CONECT CAP 4 CBP OAP C9P H24 CONECT OAP 2 CAP H25 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P H26 CONECT C7P 4 N8P C6P H27 H28 CONECT C6P 4 C7P C5P H29 H30 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P H31 CONECT C3P 4 N4P C2P H32 H33 CONECT C2P 4 C3P C1P H34 H35 CONECT C1P 4 C2P H36 H37 H38 CONECT H1 1 C2A CONECT H2 1 N6A CONECT H3 1 N6A CONECT H4 1 C8A CONECT H5 1 C1B CONECT H6 1 C2B CONECT H7 1 O2B CONECT H8 1 C3B CONECT H9 1 O7A CONECT H10 1 O9A CONECT H11 1 C4B CONECT H12 1 C5B CONECT H13 1 C5B CONECT H14 1 O2A CONECT H15 1 O4A CONECT H16 1 CCP CONECT H17 1 CCP CONECT H18 1 CDP CONECT H19 1 CDP CONECT H20 1 CDP CONECT H21 1 CEP CONECT H22 1 CEP CONECT H23 1 CEP CONECT H24 1 CAP CONECT H25 1 OAP CONECT H26 1 N8P CONECT H27 1 C7P CONECT H28 1 C7P CONECT H29 1 C6P CONECT H30 1 C6P CONECT H31 1 N4P CONECT H32 1 C3P CONECT H33 1 C3P CONECT H34 1 C2P CONECT H35 1 C2P CONECT H36 1 C1P CONECT H37 1 C1P CONECT H38 1 C1P END HET 0T1 86 HETSYN 0T1 DETHIACOENZYME A HETNAM 0T1 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos HETNAM 2 0T1 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R) HETNAM 3 0T1 -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl HETNAM 4 0T1 idene-3-(propylamino)propyl]amino]butyl] hydrogen phosp HETNAM 5 0T1 hate FORMUL 0T1 C22 H38 N7 O16 P3 RESIDUE 0T2 64 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 C26 CONECT C3 3 N2 C4 C25 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 F7 C8 CONECT F7 1 C6 CONECT C8 3 C6 N9 C25 CONECT N9 3 C8 C10 H6 CONECT C10 3 N9 O11 C12 CONECT O11 1 C10 CONECT C12 3 C10 C13 C23 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 O17 C23 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 C20 C21 CONECT C19 4 C18 H10 H11 H12 CONECT C20 4 C18 H13 H14 H15 CONECT C21 2 C18 N22 CONECT N22 1 C21 CONECT C23 3 C12 C16 CL2 CONECT CL2 1 C23 CONECT C25 3 C3 C8 H16 CONECT C26 3 N2 C27 N40 CONECT C27 3 C26 C28 H17 CONECT C28 3 C27 C29 H18 CONECT C29 3 C28 N30 C39 CONECT N30 2 C29 C31 CONECT C31 3 N30 N32 S38 CONECT N32 3 C31 C33 H19 CONECT C33 3 N32 O34 C35 CONECT O34 1 C33 CONECT C35 4 C33 C36 C37 H20 CONECT C36 4 C35 C37 H21 H22 CONECT C37 4 C35 C36 H23 H24 CONECT S38 2 C31 C39 CONECT C39 3 C29 S38 N40 CONECT N40 2 C26 C39 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 N9 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C25 CONECT H17 1 C27 CONECT H18 1 C28 CONECT H19 1 N32 CONECT H20 1 C35 CONECT H21 1 C36 CONECT H22 1 C36 CONECT H23 1 C37 CONECT H24 1 C37 END HET 0T2 64 HETNAM 0T2 2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopr HETNAM 2 0T2 opylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(me HETNAM 3 0T2 thyl)amino]-2-fluorophenyl}benzamide FORMUL 0T2 C28 H24 Cl1 F1 N6 O3 S1 RESIDUE 0T3 30 CONECT C01 4 C02 C09 H1 H2 CONECT C02 4 C01 C03 H3 H4 CONECT C03 4 C02 N04 C10 H5 CONECT N04 3 C03 C05 C08 CONECT C05 3 N04 N06 H6 CONECT N06 2 C05 C07 CONECT C07 3 N06 C08 H7 CONECT C08 3 N04 C07 C09 CONECT C09 4 C01 C08 H8 H9 CONECT C10 3 C03 C11 C15 CONECT C11 3 C10 C12 H10 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H12 CONECT C15 3 C10 C14 H13 CONECT C16 2 C13 N17 CONECT N17 1 C16 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C05 CONECT H7 1 C07 CONECT H8 1 C09 CONECT H9 1 C09 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C14 CONECT H13 1 C15 END HET 0T3 30 HETSYN 0T3 fadrozole HETNAM 0T3 4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]be HETNAM 2 0T3 nzonitrile FORMUL 0T3 C14 H13 N3 RESIDUE 0T4 38 CONECT O15 1 C14 CONECT C14 3 O15 C4 N13 CONECT C4 3 C14 C5 C3 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 F29 F27 F28 CONECT F29 1 C7 CONECT F27 1 C7 CONECT F28 1 C7 CONECT C1 3 C6 C2 H2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 N8 CONECT N8 3 C2 O10 H141 CONECT O10 2 N8 H151 CONECT N13 3 C14 C12 H6 CONECT C12 4 N13 C13 C20 H7 CONECT C13 4 C12 H8 H9 H10 CONECT C20 3 C12 C21 C25 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 C23 H12 CONECT C23 3 C22 C24 H13 CONECT C24 3 C23 C25 H14 CONECT C25 3 C20 C24 H15 CONECT H1 1 C5 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H6 1 N13 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H141 1 N8 CONECT H151 1 O10 END HET 0T4 38 HETNAM 0T4 3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromet HETNAM 2 0T4 hyl)benzamide FORMUL 0T4 C16 H15 F3 N2 O2 RESIDUE 0T5 37 CONECT O38 1 N8 CONECT N8 3 O38 O10 C2 CONECT O10 1 N8 CONECT C2 3 N8 C1 C3 CONECT C1 3 C2 C6 H11 CONECT C6 3 C1 C7 C5 CONECT C7 4 C6 F28 F27 F29 CONECT F28 1 C7 CONECT F27 1 C7 CONECT F29 1 C7 CONECT C5 3 C6 C4 H51 CONECT C3 3 C2 C4 H31 CONECT C4 3 C5 C3 C14 CONECT C14 3 C4 O15 N13 CONECT O15 1 C14 CONECT N13 3 C14 C12 H131 CONECT C12 4 N13 C13 C20 H121 CONECT C13 4 C12 H132 H134 H133 CONECT C20 3 C12 C25 C21 CONECT C25 3 C20 C24 H251 CONECT C24 3 C25 C23 H241 CONECT C23 3 C24 C22 H231 CONECT C22 3 C23 C21 H221 CONECT C21 3 C20 C22 H211 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H31 1 C3 CONECT H131 1 N13 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H134 1 C13 CONECT H133 1 C13 CONECT H251 1 C25 CONECT H241 1 C24 CONECT H231 1 C23 CONECT H221 1 C22 CONECT H211 1 C21 END HET 0T5 37 HETNAM 0T5 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benza HETNAM 2 0T5 mide FORMUL 0T5 C16 H13 F3 N2 O3 RESIDUE 0T6 40 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 N4 CONECT C3 3 C2 N1 N3 CONECT N1 2 C3 N2 CONECT N2 2 N1 C4 CONECT C4 3 N2 C5 C16 CONECT C5 3 C4 N3 C13 CONECT N3 3 C3 C5 C6 CONECT C6 3 N3 N4 C7 CONECT N4 2 C2 C6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C7 C11 CL1 CONECT CL1 1 C12 CONECT C13 3 C5 C14 H8 CONECT C14 3 C13 C15 O2 CONECT C15 3 C14 C16 H9 CONECT C16 3 C4 C15 O1 CONECT O1 2 C16 C17 CONECT C17 4 O1 H10 H11 H12 CONECT O2 2 C14 C18 CONECT C18 4 O2 H13 H14 H15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C13 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C18 END HET 0T6 40 HETNAM 0T6 1-(2-chlorophenyl)-6,8-dimethoxy-3-methylimidazo[5,1-c] HETNAM 2 0T6 [1,2,4]benzotriazine FORMUL 0T6 C18 H15 Cl1 N4 O2 RESIDUE 0T7 54 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 3 C3 N1 N2 CONECT N1 2 C4 C5 CONECT C5 3 N1 C6 C25 CONECT C6 3 C5 N2 C13 CONECT N2 3 C4 C6 C7 CONECT C7 3 N2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O1 CONECT C11 3 C10 C12 H10 CONECT C12 3 C7 C11 N3 CONECT N3 2 C12 C13 CONECT C13 3 C6 N3 C14 CONECT C14 4 C13 H11 H12 H13 CONECT O1 2 C10 C15 CONECT C15 4 O1 C16 H14 H15 CONECT C16 3 C15 C17 N4 CONECT C17 3 C16 C18 H16 CONECT C18 3 C17 C19 H17 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 C24 H21 CONECT C24 3 C19 C23 N4 CONECT N4 2 C16 C24 CONECT C25 4 C5 H22 H23 H24 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C11 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 END HET 0T7 54 HETNAM 0T7 3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1 HETNAM 2 0T7 ,5-a]quinoxaline FORMUL 0T7 C25 H24 N4 O1 RESIDUE 0T8 66 CONECT N1 2 C5 C1 CONECT N3 2 C5 C3 CONECT C4 3 N4 O1 C2 CONECT C5 3 N1 N3 N5 CONECT C6 4 C7 C8 N2 H6 CONECT C7 4 C6 C11 H7 H7A CONECT C8 4 C6 C12 H8 H8A CONECT C10 4 N5 C14 H10 H10A CONECT C13 4 C15 C9 H13 H13A CONECT C15 4 C13 N6 H15 H15A CONECT C20 3 C24 O25 N6 CONECT C21 4 C26 N6 H21 H21A CONECT C22 3 N7 C18 H22 CONECT C24 4 C20 C26 H24 H24A CONECT C26 4 C21 C24 H26 H26A CONECT O25 1 C20 CONECT N6 3 C15 C20 C21 CONECT C9 4 C13 N4 H9 H9A CONECT N4 3 C4 C9 HN4 CONECT O1 1 C4 CONECT C2 3 C4 C1 C3 CONECT C1 3 N1 C2 N2 CONECT N2 3 C6 C1 HN2 CONECT C12 4 C8 C11 H12 H12A CONECT C11 4 C7 C12 H11 H11A CONECT C3 3 N3 C2 H3 CONECT N5 3 C5 C10 HN5 CONECT C14 4 C10 C16 H14 H14A CONECT C16 3 C14 C19 C18 CONECT C19 3 C16 C23 H19 CONECT C23 3 C19 N7 H23 CONECT N7 2 C22 C23 CONECT C18 3 C22 C16 H18 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN4 1 N4 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H18 1 C18 END HET 0T8 66 HETNAM 0T8 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl] HETNAM 2 0T8 -2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxami HETNAM 3 0T8 de FORMUL 0T8 C24 H33 N7 O2 RESIDUE 0T9 75 CONECT C2 4 C6 C1 H1 H2 CONECT C4 3 C5 C3 C11 CONECT C5 4 C4 C6 C8 C7 CONECT C6 4 C2 C5 H3 H4 CONECT C8 4 C5 C12 C9 H5 CONECT C16 4 C14 H6 H7 H8 CONECT C14 4 C16 C13 C15 C17 CONECT C13 4 C14 C12 H9 H10 CONECT C12 4 C8 C13 H11 H12 CONECT C7 4 C5 H13 H14 H15 CONECT C1 4 C2 O1 C3 H16 CONECT O1 2 C1 H17 CONECT C3 4 C4 C1 H18 H19 CONECT C11 3 C4 C10 H20 CONECT C10 4 C11 C9 H21 H22 CONECT C9 4 C8 C10 C15 H23 CONECT C15 4 C14 C9 C21 H24 CONECT C21 4 C15 C18 H25 H26 CONECT C18 3 C21 O2 C17 CONECT O2 1 C18 CONECT C17 4 C14 C18 C19 H27 CONECT C19 4 C17 C22 C20 H28 CONECT C22 4 C19 H29 H30 H31 CONECT C20 3 C19 O3 C23 CONECT O3 1 C20 CONECT C23 4 C20 C24 H32 H33 CONECT C24 4 C23 C25 H34 H35 CONECT C25 4 C24 C27 C26 H36 CONECT C27 4 C25 H37 H38 H39 CONECT C26 4 C25 C28 H40 H41 CONECT C28 4 C26 H42 H43 H44 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C1 CONECT H17 1 O1 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C11 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C9 CONECT H24 1 C15 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C17 CONECT H28 1 C19 CONECT H29 1 C22 CONECT H30 1 C22 CONECT H31 1 C22 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H34 1 C24 CONECT H35 1 C24 CONECT H36 1 C25 CONECT H37 1 C27 CONECT H38 1 C27 CONECT H39 1 C27 CONECT H40 1 C26 CONECT H41 1 C26 CONECT H42 1 C28 CONECT H43 1 C28 CONECT H44 1 C28 END HET 0T9 75 HETNAM 0T9 (3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17 HETNAM 2 0T9 -[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11 HETNAM 3 0T9 ,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenant HETNAM 4 0T9 hren-16-one FORMUL 0T9 C28 H44 O3 RESIDUE 0TA 41 CONECT N1 3 C2 H5 H4 CONECT N3 3 C4 C9 C3 CONECT C4 4 N3 C5 C8 H6 CONECT C5 4 C4 C6 H8 H7 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H12 H11 CONECT C8 4 C4 C7 H13 H14 CONECT C10 3 C13 C9 C11 CONECT C13 3 C10 C15 C14 CONECT C15 3 C13 N5 H17 CONECT O 1 C9 CONECT C9 3 N3 C10 O CONECT N5 3 C15 N4 H CONECT N4 2 N5 C14 CONECT C14 3 C13 N4 H16 CONECT C11 3 C10 C12 H15 CONECT C12 3 C11 C1 C3 CONECT C1 3 C12 C N CONECT C 4 C1 H2 H1 H3 CONECT C3 3 N3 C12 N2 CONECT N2 2 C3 C2 CONECT C2 3 N1 N2 N CONECT N 2 C1 C2 CONECT H5 1 N1 CONECT H4 1 N1 CONECT H6 1 C4 CONECT H8 1 C5 CONECT H7 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H12 1 C7 CONECT H11 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H17 1 C15 CONECT H 1 N5 CONECT H16 1 C14 CONECT H15 1 C11 CONECT H2 1 C CONECT H1 1 C CONECT H3 1 C END HET 0TA 41 HETNAM 0TA 2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrid HETNAM 2 0TA o[2,3-d]pyrimidin-7(8H)-one FORMUL 0TA C16 H18 N6 O1 RESIDUE 0TB 46 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C11 CONECT C6 3 N1 C5 C8 CONECT C8 4 C6 H1 H2 H3 CONECT C13 3 C15 C11 C12 CONECT C15 3 C13 C20 C16 CONECT C17 3 C16 C18 F27 CONECT C20 3 C15 N19 H4 CONECT C22 4 O21 H5 H6 H7 CONECT C24 4 C23 C25 H8 H9 CONECT C26 4 N10 C25 H10 H11 CONECT C2 3 N1 N3 N7 CONECT N7 3 C2 H12 H13 CONECT N9 3 C4 N10 C12 CONECT N10 3 C26 N9 C23 CONECT C11 3 C5 C13 H14 CONECT C12 3 C13 N9 O14 CONECT O14 1 C12 CONECT C16 3 C15 C17 H15 CONECT C18 3 C17 N19 O21 CONECT N19 2 C20 C18 CONECT O21 2 C22 C18 CONECT C23 4 C24 N10 H16 H17 CONECT C25 4 C24 C26 H18 H19 CONECT F27 1 C17 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C20 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 N7 CONECT H13 1 N7 CONECT H14 1 C11 CONECT H15 1 C16 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C25 CONECT H19 1 C25 END HET 0TB 46 HETNAM 0TB 2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-( HETNAM 2 0TB pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one FORMUL 0TB C18 H19 F1 N6 O2 RESIDUE 0TD 20 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT CSB 4 SB H3 H5 H8 CONECT SB 2 CSB CB CONECT CB 4 CA SB CG H6 CONECT CG 3 CB OD2 OD1 CONECT OD2 2 CG H7 CONECT OD1 1 CG CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H6 1 CB CONECT H7 1 OD2 CONECT OXT 2 C H9 CONECT H3 1 CSB CONECT H5 1 CSB CONECT H8 1 CSB CONECT H9 1 OXT END HET 0TD 20 HETNAM 0TD (3S)-3-(methylsulfanyl)-L-aspartic acid FORMUL 0TD C5 H9 N1 O4 S1 RESIDUE 0TE 32 CONECT CL1 1 CU1 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 C5 CU1 CONECT S1 2 C12 CU1 CONECT C2 3 C1 C3 H2 CONECT N2 2 C7 C11 CONECT S2 2 C12 C13 CONECT C3 3 C2 C4 H3 CONECT N3 3 N4 C6 CU1 CONECT C4 3 C3 C5 H4 CONECT N4 2 N3 C12 CONECT C5 3 N1 C4 C6 CONECT C6 3 N3 C5 C7 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 H7 CONECT C11 3 N2 C10 H8 CONECT C12 3 S1 S2 N4 CONECT C13 4 S2 H9 H10 H11 CONECT CU1 4 CL1 N1 S1 N3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C13 END HET 0TE 32 HETNAM 0TE chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl HETNAM 2 0TE (pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydra HETNAM 3 0TE zonate}copper FORMUL 0TE C13 H11 Cl1 Cu1 N4 S2 RESIDUE 0TF 42 CONECT O18 1 C11 CONECT C11 3 O18 C12 N6 CONECT C12 4 C11 C14 N13 H1 CONECT C14 4 C12 C15 H2 H3 CONECT C15 4 C14 C16 H4 H5 CONECT C16 4 C15 N17 H6 H7 CONECT N17 3 C16 H8 H9 CONECT N13 3 C12 H11 H12 CONECT N6 3 C11 C5 H14 CONECT C5 4 N6 C4 H15 H16 CONECT C4 4 C5 C3 H17 H18 CONECT C3 4 C4 C2 H19 H20 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N7 C8 H23 CONECT N7 3 C1 H24 H25 CONECT C8 3 C1 O10 O9 CONECT O10 2 C8 H27 CONECT O9 1 C8 CONECT H1 1 C12 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 N17 CONECT H9 1 N17 CONECT H11 1 N13 CONECT H12 1 N13 CONECT H14 1 N6 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C4 CONECT H18 1 C4 CONECT H19 1 C3 CONECT H20 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C1 CONECT H24 1 N7 CONECT H25 1 N7 CONECT H27 1 O10 END HET 0TF 42 HETNAM 0TF N~6~-D-ornithyl-L-lysine FORMUL 0TF C11 H24 N4 O3 RESIDUE 0TH 29 CONECT C15 3 O1 C5 OXT CONECT O1 1 C15 CONECT C1 4 O2 C5 C3 H1 CONECT O2 2 C1 HO2 CONECT N4 3 C5 S1 HN4 CONECT C5 4 C15 C1 N4 H5 CONECT C3 4 C1 H31A H32 H33 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 H71 H72 H73 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT OXT 2 C15 HXT CONECT HXT 1 OXT END HET 0TH 29 HETNAM 0TH N-(propylsulfonyl)-D-threonine FORMUL 0TH C7 H15 N1 O5 S1 RESIDUE 0TJ 39 CONECT BR1 1 CAM CONECT CAM 3 BR1 CAK CAO CONECT CAK 3 CAM BR2 CAL CONECT BR2 1 CAK CONECT CAL 3 CAK BR3 CAN CONECT BR3 1 CAL CONECT CAN 3 CAL BR4 CAP CONECT BR4 1 CAN CONECT CAP 3 CAN CAO N CONECT CAO 3 CAM CAP NAI CONECT NAI 2 CAO CAG CONECT CAG 3 NAI N H1 CONECT N 3 CAP CAG CA CONECT CA 4 N C H2 H3 CONECT C 3 CA O NAA CONECT O 1 C CONECT NAA 3 C H4 C1 CONECT H1 1 CAG CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 NAA CONECT C1 4 NAA C2 H5 H6 CONECT C2 4 C1 C3 H7 H8 CONECT C3 4 C2 C4 H9 H10 CONECT C4 4 C3 C5 H11 H12 CONECT C5 4 C4 H13 H14 C6 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT C6 3 C5 O1 H15 CONECT O1 1 C6 CONECT H15 1 C6 END HET 0TJ 39 HETNAM 0TJ N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1- HETNAM 2 0TJ yl)acetamide FORMUL 0TJ C15 H15 Br4 N3 O2 RESIDUE 0TK 26 CONECT C1 4 C2 C8 N7 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT O12 2 P11 H6 CONECT P11 4 O12 O13 O14 O10 CONECT O13 2 P11 H7 CONECT O14 1 P11 CONECT O10 2 P11 C8 CONECT C8 3 C1 O10 O9 CONECT O9 1 C8 CONECT N7 3 C1 H8 H9 CONECT C4 4 C3 N5 H11 H12 CONECT N5 3 C4 H13 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 O12 CONECT H7 1 O13 CONECT H8 1 N7 CONECT H9 1 N7 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 N5 CONECT H14 1 N5 END HET 0TK 26 HETSYN 0TK phosphorylated D-ornithine HETNAM 0TK (2R)-2,5-diaminopentanoyl dihydrogen phosphate FORMUL 0TK C5 H13 N2 O5 P1 RESIDUE 0TM 47 CONECT C14 4 O1 H1 H2 H3 CONECT O1 2 C14 C5 CONECT C5 3 O1 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 O2 C1 CONECT O2 2 C6 C17 CONECT C17 4 O2 H5 H6 H7 CONECT C1 3 C6 C2 H8 CONECT C2 3 C1 CL C3 CONECT CL 1 C2 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 N1 C9 CONECT N1 2 C7 C8 CONECT C9 3 C7 C12 C10 CONECT C12 3 C9 C13 C11 CONECT C13 2 C12 N4 CONECT N4 1 C13 CONECT C11 3 C12 N3 H9 CONECT N3 3 C11 C10 H10 CONECT C10 3 C9 N3 N2 CONECT N2 2 C10 C8 CONECT C8 3 N1 N2 S CONECT S 2 C8 C15 CONECT C15 4 S C16 H11 H12 CONECT C16 3 C15 O3 N5 CONECT O3 1 C16 CONECT N5 3 C16 C18 C19 CONECT C18 4 N5 H13 H14 H15 CONECT C19 4 N5 H16 H17 H18 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C4 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C1 CONECT H9 1 C11 CONECT H10 1 N3 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 END HET 0TM 47 HETNAM 0TM 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo HETNAM 2 0TM [2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide FORMUL 0TM C19 H18 Cl1 N5 O3 S1 RESIDUE 0TN 77 CONECT C1 3 N2 C5 C10 CONECT N1 3 RU C10 C12 CONECT C2 3 N2 C3 H1 CONECT N2 3 RU C1 C2 CONECT C3 3 C2 C4 H2 CONECT N3 2 C6 C15 CONECT C4 3 C3 C5 H3 CONECT N4 2 C7 C13 CONECT C5 3 C1 C4 C6 CONECT N5 3 RU C19 C20 CONECT C6 3 N3 C5 C7 CONECT C7 3 N4 C6 C8 CONECT C8 3 C7 C9 C10 CONECT N8 3 RU C26 C28 CONECT C9 3 C8 C11 H4 CONECT N9 3 RU C29 C30 CONECT C10 3 C1 N1 C8 CONECT C11 3 C9 C12 H5 CONECT C12 3 N1 C11 H6 CONECT N12 3 RU C36 C38 CONECT C13 3 N4 C14 C15 CONECT C14 3 C13 C18 H7 CONECT C15 3 N3 C13 C16 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C14 C17 H10 CONECT C19 3 N5 C22 C26 CONECT C20 3 N5 C21 H11 CONECT C21 3 C20 C41 H12 CONECT C22 3 C19 C23 C41 CONECT C23 3 C22 C24 H13 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 C26 C42 CONECT C26 3 N8 C19 C25 CONECT C27 3 C28 C42 H15 CONECT C28 3 N8 C27 H16 CONECT C29 3 N9 C32 C36 CONECT C30 3 N9 C31 H17 CONECT C31 3 C30 C43 H18 CONECT C32 3 C29 C33 C43 CONECT C33 3 C32 C34 H19 CONECT C34 3 C33 C35 H20 CONECT C35 3 C34 C36 C44 CONECT C36 3 N12 C29 C35 CONECT C37 3 C38 C44 H21 CONECT C38 3 N12 C37 H22 CONECT C41 3 C21 C22 H23 CONECT C42 3 C25 C27 H24 CONECT C43 3 C31 C32 H25 CONECT C44 3 C35 C37 H26 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C9 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 C33 CONECT H20 1 C34 CONECT H21 1 C37 CONECT H22 1 C38 CONECT H23 1 C41 CONECT H24 1 C42 CONECT H25 1 C43 CONECT H26 1 C44 END HET 0TN 77 HETNAM 0TN Delta-Ru(phen)2(dppz) complex FORMUL 0TN C42 H26 N8 Ru1 RESIDUE 0TO 36 CONECT C21 3 C20 C19 H1 CONECT C20 3 C21 CL C18 CONECT CL 1 C20 CONECT C18 3 C20 C7 H2 CONECT C19 3 C21 C17 H3 CONECT C17 3 C19 C7 H4 CONECT C7 3 C18 C17 N6 CONECT N6 3 C7 C4 H5 CONECT C4 3 N6 N5 C2 CONECT N5 2 C4 C8 CONECT C8 3 N5 N9 H6 CONECT N9 2 C8 C1 CONECT C2 3 C4 C1 C3 CONECT C1 3 N9 C2 C15 CONECT C3 3 C2 C10 H7 CONECT C10 3 C3 O11 C12 CONECT O11 2 C10 C14 CONECT C14 4 O11 H8 H9 H10 CONECT C12 3 C10 C15 O13 CONECT C15 3 C1 C12 H11 CONECT O13 2 C12 C16 CONECT C16 4 O13 H12 H13 H14 CONECT H1 1 C21 CONECT H2 1 C18 CONECT H3 1 C19 CONECT H4 1 C17 CONECT H5 1 N6 CONECT H6 1 C8 CONECT H7 1 C3 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C16 END HET 0TO 36 HETNAM 0TO N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine FORMUL 0TO C16 H14 Cl1 N3 O2 RESIDUE 0TP 46 CONECT C1 4 O1 C6 H1 H1A CONECT N1 2 C10 C13 CONECT O1 2 C1 C3 CONECT S1 2 C9 C14 CONECT C2 3 C16 C17 H2 CONECT N2 3 C10 HN2 HN2A CONECT O2 1 C12 CONECT C3 4 O1 C4 H3 H3A CONECT N3 3 C12 C15 HN3 CONECT C4 4 C3 N4 H4 H4A CONECT N4 3 C4 C6 C18 CONECT C5 3 C18 C19 H5 CONECT C6 4 C1 N4 H6 H6A CONECT C7 3 C8 C14 H7 CONECT C8 3 C7 C9 C10 CONECT C9 3 S1 C8 C11 CONECT C10 3 N1 N2 C8 CONECT C11 3 C9 C12 C13 CONECT C12 3 O2 N3 C11 CONECT C13 3 N1 C11 H13 CONECT C14 3 S1 C7 C16 CONECT C15 4 N3 H15 H15A H15B CONECT C16 3 C2 C14 C19 CONECT C17 3 C2 C18 H17 CONECT C18 3 N4 C5 C17 CONECT C19 3 C5 C16 H19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 END HET 0TP 46 HETNAM 0TP 4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2 HETNAM 2 0TP -c]pyridine-7-carboxamide FORMUL 0TP C19 H20 N4 O2 S1 RESIDUE 0TQ 87 CONECT O8 1 C34 CONECT C34 3 O8 N3 C35 CONECT N3 3 C34 C31 H1 CONECT C35 3 C34 C36 C32 CONECT C36 3 C35 C37 N4 CONECT C37 4 C36 H2 H3 H4 CONECT N4 3 C36 C38 H5 CONECT C38 4 N4 H6 H7 H8 CONECT C32 3 C35 C31 C33 CONECT C31 3 N3 C32 C30 CONECT C30 3 C31 C29 H9 CONECT C29 3 C30 C28 H10 CONECT C33 3 C32 C28 H11 CONECT C28 3 C29 C33 S1 CONECT S1 4 C28 O4 O5 N2 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N2 3 S1 C15 C14 CONECT C15 4 N2 C16 H12 H13 CONECT C16 4 C15 C24 C23 H14 CONECT C24 4 C16 H15 H16 H17 CONECT C23 4 C16 H18 H19 H20 CONECT C14 4 N2 C6 H21 H22 CONECT C6 4 C14 O3 C5 H23 CONECT O3 2 C6 H24 CONECT C5 4 C6 C7 N1 H25 CONECT C7 4 C5 C8 H26 H27 CONECT C8 3 C7 C10 C9 CONECT C10 3 C8 C12 H28 CONECT C12 3 C10 C13 H29 CONECT C13 3 C12 C11 H30 CONECT C11 3 C13 C9 H31 CONECT C9 3 C8 C11 H32 CONECT N1 3 C5 C3 H33 CONECT C3 3 N1 O2 O1 CONECT O2 1 C3 CONECT O1 2 C3 C4 CONECT C4 4 O1 C2 C1 H34 CONECT C2 4 C4 C26 C25 H35 CONECT C26 4 C2 C27 H36 H37 CONECT C27 4 C26 O7 H38 H39 CONECT O7 2 C27 C25 CONECT C25 4 C2 O7 O6 H40 CONECT O6 2 C25 C1 CONECT C1 4 C4 O6 H41 H42 CONECT H1 1 N3 CONECT H2 1 C37 CONECT H3 1 C37 CONECT H4 1 C37 CONECT H5 1 N4 CONECT H6 1 C38 CONECT H7 1 C38 CONECT H8 1 C38 CONECT H9 1 C30 CONECT H10 1 C29 CONECT H11 1 C33 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 C6 CONECT H24 1 O3 CONECT H25 1 C5 CONECT H26 1 C7 CONECT H27 1 C7 CONECT H28 1 C10 CONECT H29 1 C12 CONECT H30 1 C13 CONECT H31 1 C11 CONECT H32 1 C9 CONECT H33 1 N1 CONECT H34 1 C4 CONECT H35 1 C2 CONECT H36 1 C26 CONECT H37 1 C26 CONECT H38 1 C27 CONECT H39 1 C27 CONECT H40 1 C25 CONECT H41 1 C1 CONECT H42 1 C1 END HET 0TQ 87 HETNAM 0TQ (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3- HETNAM 2 0TQ hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2 HETNAM 3 0TQ ,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino HETNAM 4 0TQ ]-1-phenylbutan-2-yl}carbamate FORMUL 0TQ C32 H42 N4 O8 S1 RESIDUE 0TR 15 CONECT CA1 3 OA1 CA2 CA6 CONECT OA1 1 CA1 CONECT CA2 3 CA1 OA2 CA3 CONECT OA2 2 CA2 HA2 CONECT CA3 3 CA2 CB3 HA3 CONECT CB3 3 CA3 CAE HB3 CONECT CA5 3 CA6 CAE HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CAE 3 CB3 CA5 HAE CONECT HA6 1 CA6 CONECT HA2 1 OA2 CONECT HAE 1 CAE CONECT HA5 1 CA5 CONECT HA3 1 CA3 CONECT HB3 1 CB3 END HET 0TR 15 HETSYN 0TR TROPOLONE HETNAM 0TR 2-HYDROXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE FORMUL 0TR C7 H6 O2 RESIDUE 0TS 108 CONECT C1A 4 C2A O5A S1A H1 CONECT C2A 4 C1A C3A O2A H2 CONECT C3A 4 C2A C4A O3A H3 CONECT C4A 4 C3A C5A O4A H4 CONECT C5A 4 C4A C6A O5A H5 CONECT C6A 4 C5A O6A H6 H7 CONECT O2A 2 C2A H8 CONECT O3A 2 C3A H9 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A H10 CONECT C1B 4 O4A C2B O5B H11 CONECT C2B 4 C1B C3B O2B H12 CONECT C3B 4 C2B C4B O3B H13 CONECT C4B 4 C3B C5B S4B H14 CONECT C5B 4 C4B C6B O5B H15 CONECT C6B 4 C5B O6B H16 H17 CONECT O2B 2 C2B H18 CONECT O3B 2 C3B H19 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H20 CONECT C1C 4 C2C O5C S4B H21 CONECT C2C 4 C1C C3C O2C H22 CONECT C3C 4 C2C C4C O3C H23 CONECT C4C 4 C3C C5C O4C H24 CONECT C5C 4 C4C C6C O5C H25 CONECT C6C 4 C5C O6C H26 H27 CONECT O2C 2 C2C H28 CONECT O3C 2 C3C H29 CONECT O4C 2 C4C C1D CONECT O5C 2 C1C C5C CONECT O6C 2 C6C H30 CONECT C1D 4 O4C C2D O5D H31 CONECT C2D 4 C1D C3D O2D H32 CONECT C3D 4 C2D C4D O3D H33 CONECT C4D 4 C3D C5D S4D H34 CONECT C5D 4 C4D C6D O5D H35 CONECT C6D 4 C5D O6D H36 H37 CONECT O2D 2 C2D H38 CONECT O3D 2 C3D H39 CONECT O5D 2 C1D C5D CONECT O6D 2 C6D H40 CONECT O4E 2 C4E H41 CONECT C4E 4 O4E C5E C3E H42 CONECT C5E 4 C4E O5E C6E H43 CONECT O5E 2 C5E C1E CONECT C6E 4 C5E O6E H44 H45 CONECT O6E 2 C6E H46 CONECT C3E 4 C4E O3E C2E H47 CONECT O3E 2 C3E H48 CONECT C2E 4 C3E O2E C1E H49 CONECT O2E 2 C2E H50 CONECT C1E 4 O5E C2E S4D H51 CONECT S4B 2 C4B C1C CONECT S4D 2 C4D C1E CONECT S1A 2 C1A H52 CONECT H1 1 C1A CONECT H2 1 C2A CONECT H3 1 C3A CONECT H4 1 C4A CONECT H5 1 C5A CONECT H6 1 C6A CONECT H7 1 C6A CONECT H8 1 O2A CONECT H9 1 O3A CONECT H10 1 O6A CONECT H11 1 C1B CONECT H12 1 C2B CONECT H13 1 C3B CONECT H14 1 C4B CONECT H15 1 C5B CONECT H16 1 C6B CONECT H17 1 C6B CONECT H18 1 O2B CONECT H19 1 O3B CONECT H20 1 O6B CONECT H21 1 C1C CONECT H22 1 C2C CONECT H23 1 C3C CONECT H24 1 C4C CONECT H25 1 C5C CONECT H26 1 C6C CONECT H27 1 C6C CONECT H28 1 O2C CONECT H29 1 O3C CONECT H30 1 O6C CONECT H31 1 C1D CONECT H32 1 C2D CONECT H33 1 C3D CONECT H34 1 C4D CONECT H35 1 C5D CONECT H36 1 C6D CONECT H37 1 C6D CONECT H38 1 O2D CONECT H39 1 O3D CONECT H40 1 O6D CONECT H41 1 O4E CONECT H42 1 C4E CONECT H43 1 C5E CONECT H44 1 C6E CONECT H45 1 C6E CONECT H46 1 O6E CONECT H47 1 C3E CONECT H48 1 O3E CONECT H49 1 C2E CONECT H50 1 O2E CONECT H51 1 C1E CONECT H52 1 S1A END HET 0TS 108 HETSYN 0TS hemithiocellodextrin HETNAM 0TS beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranos HETNAM 2 0TS yl-(1->4)-beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-gl HETNAM 3 0TS ucopyranosyl-(1->4)-1-thio-beta-D-glucopyranose FORMUL 0TS C30 H52 O23 S3 RESIDUE 0TT 62 CONECT O8 2 C6 H1 CONECT C6 4 O8 C5 H2 H3 CONECT C5 4 C6 O7 C4 H4 CONECT O7 2 C5 C2 CONECT C4 4 C5 O9 C3 H5 CONECT O9 2 C4 H6 CONECT C3 4 C4 C2 H7 H8 CONECT C2 4 O7 C3 N3 H9 CONECT N3 3 C2 CJ CK CONECT CJ 4 N3 CI H10 H11 CONECT CK 3 N3 O5 N4 CONECT O5 1 CK CONECT N4 3 CK CL H12 CONECT CL 3 N4 O6 CI CONECT O6 1 CL CONECT CI 4 CJ CL C1 CH CONECT C1 4 CI H13 H14 H15 CONECT CH 4 CI CF H16 H17 CONECT CF 3 CH CE CG CONECT CE 3 CF N1 H18 CONECT CG 3 CF O4 N2 CONECT O4 1 CG CONECT N2 3 CG CB H19 CONECT CB 3 N2 O3 N1 CONECT O3 1 CB CONECT N1 3 CE CB CD CONECT CD 4 N1 OB CM H20 CONECT OB 2 CD C9 CONECT CM 4 CD CA H21 H22 CONECT CA 4 CM O1 C9 H23 CONECT O1 2 CA H24 CONECT C9 4 OB CA C8 H25 CONECT C8 4 C9 OA H26 H27 CONECT OA 2 C8 H28 CONECT H1 1 O8 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 O9 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 CJ CONECT H11 1 CJ CONECT H12 1 N4 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 CH CONECT H17 1 CH CONECT H18 1 CE CONECT H19 1 N2 CONECT H20 1 CD CONECT H21 1 CM CONECT H22 1 CM CONECT H23 1 CA CONECT H24 1 O1 CONECT H25 1 C9 CONECT H26 1 C8 CONECT H27 1 C8 CONECT H28 1 OA END HET 0TT 62 HETNAM 0TT 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl] HETNAM 2 0TT -5-[[(5R)-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-ox HETNAM 3 0TT olan-2-yl]-5-methyl-2,4-bis(oxidanylidene)-1,3-diazinan HETNAM 4 0TT -5-yl]methyl]pyrimidine-2,4-dione FORMUL 0TT C20 H28 N4 O10 RESIDUE 0TU 18 CONECT CL 1 C6 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C4 C6 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C1 C4 N10 CONECT C6 3 CL C2 C3 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C5 C9 HN10 CONECT O11 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN10 1 N10 END HET 0TU 18 HETNAM 0TU 6-chloroquinolin-2(1H)-one FORMUL 0TU C9 H6 Cl1 N1 O1 RESIDUE 0TX 48 CONECT CL 1 C7 CONECT N1 2 C1 C9 CONECT C1 3 N1 C2 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 CL C6 C8 CONECT C8 3 C7 C9 H81 CONECT C9 3 N1 C4 C8 CONECT N2 3 C3 C10 HN21 CONECT C10 4 N2 C11 C18 H101 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N3 H132 H131 CONECT N3 3 C13 C14 C16 CONECT C14 4 N3 C15 H142 H141 CONECT C15 4 C14 H151 H153 H152 CONECT C16 4 N3 C17 H162 H161 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C10 H182 H181 H183 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H81 1 C8 CONECT HN21 1 N2 CONECT H101 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H153 1 C15 CONECT H152 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H183 1 C18 END HET 0TX 48 HETNAM 0TX (4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpent HETNAM 2 0TX ane-1,4-diamine FORMUL 0TX C18 H26 Cl1 N3 RESIDUE 0TZ 36 CONECT N8 3 N9 C11 H1 CONECT N9 2 N8 C12 CONECT C12 3 N9 C13 H2 CONECT C13 3 C12 C11 H3 CONECT C11 3 N8 C13 N7 CONECT N7 3 C11 C6 H4 CONECT C6 3 N7 N6 C4 CONECT N6 2 C6 C5 CONECT C5 3 N6 C10 N5 CONECT C10 3 C5 C9 H5 CONECT C9 3 C10 C8 H6 CONECT C8 3 C9 C7 H7 CONECT C7 3 C8 N5 H8 CONECT N5 3 C5 C7 C4 CONECT C4 3 C6 N5 C3 CONECT C3 3 C4 N3 N1 CONECT N3 2 C3 C2 CONECT N1 2 C3 C1 CONECT C1 3 N1 C14 N2 CONECT C14 4 C1 H9 H10 H11 CONECT N2 2 C1 C2 CONECT C2 3 N3 N2 N4 CONECT N4 3 C2 H12 H13 CONECT H1 1 N8 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 N7 CONECT H5 1 C10 CONECT H6 1 C9 CONECT H7 1 C8 CONECT H8 1 C7 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 N4 CONECT H13 1 N4 END HET 0TZ 36 HETNAM 0TZ 3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5 HETNAM 2 0TZ -yl)imidazo[1,2-a]pyridin-2-amine FORMUL 0TZ C14 H13 N9 RESIDUE 0U 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0U 34 HETNAM 0U L-URIDINE-5'-MONOPHOSPHATE FORMUL 0U C9 H13 N2 O9 P1 RESIDUE 0U0 44 CONECT C15 3 N10 C14 H1 CONECT N10 2 C15 C16 CONECT C16 3 N10 C17 H2 CONECT C17 3 C16 N11 H3 CONECT N11 2 C17 C14 CONECT C14 3 C15 N11 N7 CONECT N7 3 C14 C9 H4 CONECT C9 3 N7 C8 N5 CONECT C8 3 C9 C7 H5 CONECT N5 2 C9 C10 CONECT C10 3 N5 C18 N6 CONECT C18 4 C10 H6 H7 H8 CONECT N6 2 C10 C7 CONECT C7 3 C8 N6 C5 CONECT C5 3 C7 N2 C6 CONECT N2 3 C5 N1 C3 CONECT N1 2 N2 C2 CONECT C2 3 N1 C1 H9 CONECT C1 3 C2 C4 H10 CONECT C4 3 C1 C3 H11 CONECT C3 3 N2 C4 N3 CONECT N3 2 C3 C6 CONECT C6 3 C5 N3 N4 CONECT N4 3 C6 C11 H12 CONECT C11 3 N4 C13 N8 CONECT C13 3 C11 C12 H13 CONECT C12 3 C13 N9 H14 CONECT N9 3 C12 N8 H15 CONECT N8 2 C11 N9 CONECT H1 1 C15 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 N7 CONECT H5 1 C8 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C4 CONECT H12 1 N4 CONECT H13 1 C13 CONECT H14 1 C12 CONECT H15 1 N9 END HET 0U0 44 HETNAM 0U0 3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H- HETNAM 2 0U0 pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine FORMUL 0U0 C18 H15 N11 RESIDUE 0U3 72 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O19 CONECT C3 3 C2 C4 C33 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H3 CONECT C7 4 C5 C8 C9 C10 CONECT C8 3 C7 C13 C18 CONECT C9 4 C7 C12 H4 H5 CONECT C10 4 C7 C11 H6 H7 CONECT C11 4 C10 H8 H9 H10 CONECT C12 4 C9 H11 H12 H13 CONECT C13 3 C8 C14 H14 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 O30 CONECT C16 4 C14 H15 H16 H17 CONECT C17 3 C15 C18 H18 CONECT C18 3 C8 C17 H19 CONECT O19 2 C2 C20 CONECT O22 2 N23 H20 CONECT C20 4 O19 C21 H21 H22 CONECT C21 3 C20 N23 O24 CONECT N23 3 O22 C21 H23 CONECT O24 1 C21 CONECT C25 4 C26 C27 C28 C31 CONECT C26 4 C25 H24 H25 H26 CONECT C27 4 C25 H27 H28 H29 CONECT C28 4 C25 H30 H31 H32 CONECT C29 4 O30 C31 H33 H34 CONECT O30 2 C15 C29 CONECT C31 4 C25 C29 O32 H35 CONECT O32 2 C31 H36 CONECT C33 4 C3 H37 H38 H39 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 O22 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 N23 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C31 CONECT H36 1 O32 CONECT H37 1 C33 CONECT H38 1 C33 CONECT H39 1 C33 END HET 0U3 72 HETNAM 0U3 N-hydroxy-2-{4-[3-(4-{[(2S)-2-hydroxy-3,3-dimethylbutyl HETNAM 2 0U3 ]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}aceta HETNAM 3 0U3 mide FORMUL 0U3 C27 H39 N1 O5 RESIDUE 0U4 106 CONECT CAV 3 CAP CBS H1 CONECT CAP 3 CAV CAK H2 CONECT CAK 3 CAP CAQ H3 CONECT CAQ 3 CAK CAW H4 CONECT CAW 3 CAQ CBS H5 CONECT CBS 3 CAV CAW CBU CONECT CBU 4 CBS CAA NBK H6 CONECT CAA 4 CBU H7 H8 H9 CONECT NBK 3 CBU CBM H10 CONECT CBM 3 NBK OAD CBQ CONECT OAD 1 CBM CONECT CBQ 3 CBM CAX CAY CONECT CAX 3 CBQ CBR H11 CONECT CAY 3 CBQ CBT H12 CONECT CBT 3 CAY NBY CAZ CONECT NBY 3 CBT CAB SCA CONECT CAB 4 NBY H13 H14 H15 CONECT SCA 4 NBY CAC OAG OAF CONECT CAC 4 SCA H16 H17 H18 CONECT OAG 1 SCA CONECT OAF 1 SCA CONECT CAZ 3 CBT CBR H19 CONECT CBR 3 CAX CAZ CBN CONECT CBN 3 CBR OAE NBL CONECT OAE 1 CBN CONECT NBL 3 CBN CBX H20 CONECT CBX 4 NBL CBH CBV H21 CONECT CBH 4 CBX CBO H22 H23 CONECT CBO 3 CBH CAR CAS CONECT CAR 3 CBO CAL H24 CONECT CAL 3 CAR CAI H25 CONECT CAI 3 CAL CAM H26 CONECT CAM 3 CAI CAS H27 CONECT CAS 3 CBO CAM H28 CONECT CBV 4 CBX OAH CBE H29 CONECT OAH 2 CBV H30 CONECT CBE 4 CBV NBJ H31 H32 CONECT NBJ 3 CBE CBA H33 CONECT CBA 4 NBJ CBB H35 H36 CONECT CBB 4 CBA CBW H37 H38 CONECT CBW 4 CBB CBD CBC H39 CONECT CBD 4 CBW CBG H40 H41 CONECT CBG 4 CBD NBZ H42 H43 CONECT CBC 4 CBW CBF H44 H45 CONECT CBF 4 CBC NBZ H46 H47 CONECT NBZ 3 CBG CBF CBI CONECT CBI 4 NBZ CBP H49 H50 CONECT CBP 3 CBI CAT CAU CONECT CAT 3 CBP CAN H51 CONECT CAN 3 CAT CAJ H52 CONECT CAJ 3 CAN CAO H53 CONECT CAO 3 CAJ CAU H54 CONECT CAU 3 CBP CAO H55 CONECT H1 1 CAV CONECT H2 1 CAP CONECT H3 1 CAK CONECT H4 1 CAQ CONECT H5 1 CAW CONECT H6 1 CBU CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 NBK CONECT H11 1 CAX CONECT H12 1 CAY CONECT H13 1 CAB CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAC CONECT H17 1 CAC CONECT H18 1 CAC CONECT H19 1 CAZ CONECT H20 1 NBL CONECT H21 1 CBX CONECT H22 1 CBH CONECT H23 1 CBH CONECT H24 1 CAR CONECT H25 1 CAL CONECT H26 1 CAI CONECT H27 1 CAM CONECT H28 1 CAS CONECT H29 1 CBV CONECT H30 1 OAH CONECT H31 1 CBE CONECT H32 1 CBE CONECT H33 1 NBJ CONECT H35 1 CBA CONECT H36 1 CBA CONECT H37 1 CBB CONECT H38 1 CBB CONECT H39 1 CBW CONECT H40 1 CBD CONECT H41 1 CBD CONECT H42 1 CBG CONECT H43 1 CBG CONECT H44 1 CBC CONECT H45 1 CBC CONECT H46 1 CBF CONECT H47 1 CBF CONECT H49 1 CBI CONECT H50 1 CBI CONECT H51 1 CAT CONECT H52 1 CAN CONECT H53 1 CAJ CONECT H54 1 CAO CONECT H55 1 CAU END HET 0U4 106 HETNAM 0U4 N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3 HETNAM 2 0U4 -hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)a HETNAM 3 0U4 mino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide FORMUL 0U4 C42 H53 N5 O5 S1 RESIDUE 0U5 76 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 C03 N36 CONECT C03 3 C02 C04 C32 CONECT C04 4 C03 C05 H04 H04A CONECT C05 3 C04 C06 C31 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 O08 C10 CONECT O08 2 C07 C09 CONECT C09 4 O08 H09 H09A H09B CONECT C10 3 C07 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H12 H12A H12B CONECT C13 3 C10 C14 C31 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 O30 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C25 H19 CONECT C20 4 N17 C21 C24 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C37 CONECT C23 4 C22 H23 H23A H22 CONECT C24 3 C20 C25 C29 CONECT C25 3 C19 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 1 C16 CONECT C31 3 C05 C13 H31 CONECT C32 3 C03 N33 C38 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 HN35 HN3A CONECT N36 2 C02 C34 CONECT C37 4 C22 H37 H37A H37B CONECT C38 4 C32 C39 H38 H38A CONECT C39 4 C38 C40 H39 H36 CONECT C40 4 C39 H40 H40A H391 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H36 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H391 1 C40 CONECT H21 1 C21 CONECT H19 1 C19 END HET 0U5 76 HETNAM 0U5 (2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]- HETNAM 2 0U5 2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl) HETNAM 3 0U5 phthalazin-2(1H)-yl]prop-2-en-1-one FORMUL 0U5 C31 H36 N6 O3 RESIDUE 0U6 73 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 C03 N36 CONECT C03 3 C02 C04 C32 CONECT C04 4 C03 C05 H04 H04A CONECT C05 3 C04 C06 C31 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 O08 C10 CONECT O08 2 C07 C09 CONECT C09 4 O08 H09 H09A H09B CONECT C10 3 C07 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H12 H12A H12B CONECT C13 3 C10 C14 C31 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 O30 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C25 H19 CONECT C20 4 N17 C21 C24 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C37 CONECT C23 4 C22 H23 H23A H33 CONECT C24 3 C20 C25 C29 CONECT C25 3 C19 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 1 C16 CONECT C31 3 C05 C13 H31 CONECT C32 3 C03 N33 C38 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 HN35 HN3A CONECT N36 2 C02 C34 CONECT C37 4 C22 H37 H37A H37B CONECT C38 4 C32 C39 H38 H38A CONECT C39 4 C38 H39 H39A H39B CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H33 1 C23 CONECT H19 1 C19 END HET 0U6 73 HETNAM 0U6 (2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2 HETNAM 2 0U6 ,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)p HETNAM 3 0U6 hthalazin-2(1H)-yl]prop-2-en-1-one FORMUL 0U6 C30 H34 N6 O3 RESIDUE 0U7 30 CONECT C7 3 C8 S3 C12 CONECT C8 3 C7 C9 H1 CONECT O4 1 S3 CONECT O5 1 S3 CONECT S3 4 C7 O4 O5 F1 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H6 CONECT C13 3 C11 O14 N17 CONECT O14 2 C13 C15 CONECT C15 3 O14 N16 C19 CONECT N16 2 C15 N17 CONECT N17 2 C13 N16 CONECT C19 3 C15 C20 C24 CONECT C20 3 C19 C21 H7 CONECT C21 3 C20 C22 CL1 CONECT C22 3 C21 C23 H8 CONECT C23 3 C22 C24 CL2 CONECT C24 3 C19 C23 H9 CONECT CL1 1 C21 CONECT CL2 1 C23 CONECT H1 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C20 CONECT H8 1 C22 CONECT H9 1 C24 CONECT F1 1 S3 END HET 0U7 30 HETNAM 0U7 3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenes HETNAM 2 0U7 ulfonyl fluoride FORMUL 0U7 C14 H7 Cl2 F1 N2 O3 S1 RESIDUE 0U8 42 CONECT O1' 2 C1' H1 CONECT C1' 4 O1' C2' H2 H3 CONECT C2' 4 C1' O6 O5' C3' CONECT O6 2 C2' C6 CONECT C6 4 O6 C5 H4 H5 CONECT C5 4 C6 O5 C4 H6 CONECT O5 2 C5 C2 CONECT C2 4 O5 C1 O2 C3 CONECT C1 4 C2 O1 H7 H8 CONECT O1 2 C1 H9 CONECT O2 2 C2 C6' CONECT C6' 4 O2 C5' H10 H11 CONECT C5' 4 C6' O5' C4' H12 CONECT O5' 2 C2' C5' CONECT C4' 4 C5' O4' C3' H13 CONECT O4' 2 C4' H14 CONECT C3' 4 C2' C4' O3' H15 CONECT O3' 2 C3' H16 CONECT C3 4 C2 O3 C4 H17 CONECT O3 2 C3 H18 CONECT C4 4 C5 C3 O4 H19 CONECT O4 2 C4 H20 CONECT H1 1 O1' CONECT H2 1 C1' CONECT H3 1 C1' CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 O1 CONECT H10 1 C6' CONECT H11 1 C6' CONECT H12 1 C5' CONECT H13 1 C4' CONECT H14 1 O4' CONECT H15 1 C3' CONECT H16 1 O3' CONECT H17 1 C3 CONECT H18 1 O3 CONECT H19 1 C4 CONECT H20 1 O4 END HET 0U8 42 HETNAM 0U8 (1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8 HETNAM 2 0U8 ,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11 HETNAM 3 0U8 ,12-tetrol FORMUL 0U8 C12 H20 O10 RESIDUE 0U9 43 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C7 CONECT C6 3 C5 C12 H1 CONECT C7 3 C5 C8 C10 CONECT C8 2 C7 N9 CONECT N9 1 C8 CONECT C10 3 C7 C11 H2 CONECT C11 3 C10 C12 H3 CONECT C12 3 C6 C11 N13 CONECT N13 3 C12 C14 H4 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 O17 C18 C19 CONECT O17 2 C16 H5 CONECT C18 4 C16 H6 H7 H8 CONECT C19 4 C16 S20 H9 H10 CONECT S20 4 C19 O21 O22 C23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 3 S20 C24 C25 CONECT C24 3 C23 C29 H11 CONECT C25 3 C23 C26 H12 CONECT C26 3 C25 C27 H13 CONECT C27 3 C26 F28 C29 CONECT F28 1 C27 CONECT C29 3 C24 C27 H14 CONECT H1 1 C6 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 N13 CONECT H5 1 O17 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C24 CONECT H12 1 C25 CONECT H13 1 C26 CONECT H14 1 C29 END HET 0U9 43 HETSYN 0U9 (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluoro HETSYN 2 0U9 phenyl)sulfonyl]-2-hydroxy-2-methylpropanamide HETNAM 0U9 S-bicalutamide FORMUL 0U9 C18 H14 F4 N2 O4 S1 RESIDUE 0UA 31 CONECT O1 2 C2 H1 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 CL9 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H3 CONECT CL8 1 C7 CONECT C7 3 C2 C6 CL8 CONECT CL9 1 C3 CONECT C10 3 C5 O11 N14 CONECT O11 2 C10 C12 CONECT N14 2 C10 N13 CONECT N13 2 N14 C12 CONECT C12 3 O11 N13 C15 CONECT C15 3 C12 C16 C20 CONECT C16 3 C15 C17 H4 CONECT C17 3 C16 C18 H5 CONECT C18 3 C17 C19 H6 CONECT C20 3 C15 C19 H7 CONECT C19 3 C18 C20 S21 CONECT S21 4 C19 O23 O22 F1 CONECT O23 1 S21 CONECT O22 1 S21 CONECT H1 1 O1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C16 CONECT H5 1 C17 CONECT H6 1 C18 CONECT H7 1 C20 CONECT F1 1 S21 END HET 0UA 31 HETNAM 0UA 3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-y HETNAM 2 0UA l]benzenesulfonyl fluoride FORMUL 0UA C14 H7 Cl2 F1 N2 O4 S1 RESIDUE 0UB 66 CONECT O6A 2 C6A H1 CONECT C6A 4 O6A C5A H2 H3 CONECT C5A 4 C6A O5A C4A H4 CONECT O5A 2 C5A C2A CONECT C2A 4 O5A C1A O2A C3A CONECT C1A 4 C2A O1A H5 H6 CONECT O1A 2 C1A H7 CONECT O2A 2 C2A C6 CONECT C6 4 O2A C5 H8 H9 CONECT C5 4 C6 O5 C4 H10 CONECT O5 2 C5 C2 CONECT C2 4 O5 C1 O2 C3 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 H13 CONECT O2 2 C2 C6' CONECT C6' 4 O2 C5' H14 H15 CONECT C5' 4 C6' O5' C4' H16 CONECT O5' 2 C5' C2' CONECT C2' 4 O5' O2' C1' C3' CONECT O2' 2 C2' H17 CONECT C1' 4 C2' O1' H18 H19 CONECT O1' 2 C1' H20 CONECT C3' 4 C2' O3' C4' H21 CONECT O3' 2 C3' H22 CONECT C4' 4 C5' C3' O4' H23 CONECT O4' 2 C4' H24 CONECT C3 4 C2 O3 C4 H25 CONECT O3 2 C3 H26 CONECT C4 4 C5 C3 O4 H27 CONECT O4 2 C4 H28 CONECT C3A 4 C2A O3A C4A H29 CONECT O3A 2 C3A H30 CONECT C4A 4 C5A C3A O4A H31 CONECT O4A 2 C4A H32 CONECT H1 1 O6A CONECT H2 1 C6A CONECT H3 1 C6A CONECT H4 1 C5A CONECT H5 1 C1A CONECT H6 1 C1A CONECT H7 1 O1A CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 O1 CONECT H14 1 C6' CONECT H15 1 C6' CONECT H16 1 C5' CONECT H17 1 O2' CONECT H18 1 C1' CONECT H19 1 C1' CONECT H20 1 O1' CONECT H21 1 C3' CONECT H22 1 O3' CONECT H23 1 C4' CONECT H24 1 O4' CONECT H25 1 C3 CONECT H26 1 O3 CONECT H27 1 C4 CONECT H28 1 O4 CONECT H29 1 C3A CONECT H30 1 O3A CONECT H31 1 C4A CONECT H32 1 O4A END HET 0UB 66 HETSYN 0UB Levantriose HETNAM 0UB beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl-(2 HETNAM 2 0UB ->6)-beta-D-fructofuranose FORMUL 0UB C18 H32 O16 RESIDUE 0UC 31 CONECT CL8 1 C7 CONECT C7 3 CL8 C2 C6 CONECT C2 3 C7 O1 C3 CONECT O1 2 C2 H1 CONECT C3 3 C2 CL9 C4 CONECT CL9 1 C3 CONECT C4 3 C3 C5 H2 CONECT C6 3 C7 C5 H3 CONECT C5 3 C4 C6 C10 CONECT C10 3 C5 O11 N14 CONECT O11 2 C10 C12 CONECT N14 2 C10 N13 CONECT N13 2 N14 C12 CONECT C12 3 O11 N13 C15 CONECT C15 3 C12 C16 C20 CONECT C16 3 C15 C17 BR1 CONECT C17 3 C16 C18 H4 CONECT C18 3 C17 C19 H5 CONECT C20 3 C15 C19 H6 CONECT C19 3 C18 C20 S21 CONECT S21 4 C19 O23 O22 F1 CONECT O23 1 S21 CONECT O22 1 S21 CONECT BR1 1 C16 CONECT H1 1 O1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C17 CONECT H5 1 C18 CONECT H6 1 C20 CONECT F1 1 S21 END HET 0UC 31 HETNAM 0UC 4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadi HETNAM 2 0UC azol-2-yl]benzenesulfonyl fluoride FORMUL 0UC C14 H6 Br1 Cl2 F1 N2 O4 S1 RESIDUE 0UE 85 CONECT O11 2 FE N11 CONECT O12 2 FE C11 CONECT O21 2 FE N21 CONECT O22 2 FE C21 CONECT O31 2 FE N31 CONECT O32 2 FE C31 CONECT N11 3 O11 C11 C39 CONECT C11 3 O12 N11 C12 CONECT C12 4 C11 C13 H2 H3 CONECT C13 4 C12 C14 H4 H5 CONECT C14 3 C13 O13 N12 CONECT O13 1 C14 CONECT N12 3 C14 C15 H6 CONECT C15 4 N12 C16 H7 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C18 4 C17 C19 H11 H12 CONECT C17 4 C16 C18 H13 H14 CONECT C19 4 C18 N21 H15 H16 CONECT N21 3 O21 C19 C21 CONECT C21 3 O22 N21 C22 CONECT C22 4 C21 C23 H18 H19 CONECT C23 4 C22 C24 H20 H21 CONECT C24 3 C23 O23 N22 CONECT O23 1 C24 CONECT N22 3 C24 C25 H22 CONECT C25 4 N22 C26 H23 H24 CONECT C26 4 C25 C27 H25 H26 CONECT C27 4 C26 C28 H27 H28 CONECT C28 4 C27 C29 H29 H30 CONECT C29 4 C28 N31 H31 H32 CONECT N31 3 O31 C29 C31 CONECT C31 3 O32 N31 C32 CONECT C32 4 C31 H34 H35 H36 CONECT C39 4 N11 C40 H37 H38 CONECT C40 4 C39 C41 H39 H40 CONECT C41 4 C40 C42 H41 H42 CONECT C42 4 C41 C43 H43 H44 CONECT C43 4 C42 N44 H45 H46 CONECT N44 3 C43 H47 H48 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 N12 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 N22 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C28 CONECT H30 1 C28 CONECT H31 1 C29 CONECT H32 1 C29 CONECT H34 1 C32 CONECT H35 1 C32 CONECT H36 1 C32 CONECT H37 1 C39 CONECT H38 1 C39 CONECT H39 1 C40 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H43 1 C42 CONECT H44 1 C42 CONECT H45 1 C43 CONECT H46 1 C43 CONECT H47 1 N44 CONECT H48 1 N44 END HET 0UE 85 HETNAM 0UE Ferrioxamine B FORMUL 0UE C25 H45 Fe1 N6 O8 RESIDUE 0UF 70 CONECT O5 1 S1 CONECT S1 4 O5 O4 O6 C13 CONECT O4 1 S1 CONECT O6 2 S1 H38 CONECT C13 4 S1 C4 H1 H2 CONECT C4 4 C13 C1 H3 H4 CONECT C1 4 C4 N1 H5 H6 CONECT N1 3 C1 C8 C9 CONECT C8 3 N1 C17 C14 CONECT C17 3 C8 C23 H7 CONECT C23 3 C17 C26 H8 CONECT C26 3 C23 C20 H9 CONECT C20 3 C26 C14 H10 CONECT C14 3 C8 C20 O1 CONECT O1 2 C14 C9 CONECT C9 3 N1 O1 C18 CONECT C18 3 C9 C24 H11 CONECT C24 3 C18 C25 H13 CONECT C25 3 C24 C19 H15 CONECT C19 3 C25 C10 H17 CONECT C10 3 C19 C12 C11 CONECT C12 3 C10 O3 N3 CONECT O3 1 C12 CONECT C11 3 C10 O2 N2 CONECT O2 1 C11 CONECT N2 3 C11 C2 C7 CONECT C2 4 N2 C5 H20 H21 CONECT C5 4 C2 C15 H22 H23 CONECT C15 4 C5 C21 H24 H25 CONECT C21 4 C15 H26 H27 H28 CONECT C7 3 N2 S2 N3 CONECT S2 1 C7 CONECT N3 3 C12 C7 C3 CONECT C3 4 N3 C6 H29 H30 CONECT C6 4 C3 C16 H31 H32 CONECT C16 4 C6 C22 H33 H34 CONECT C22 4 C16 H35 H36 H37 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C17 CONECT H8 1 C23 CONECT H9 1 C26 CONECT H10 1 C20 CONECT H11 1 C18 CONECT H13 1 C24 CONECT H15 1 C25 CONECT H17 1 C19 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C21 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C3 CONECT H30 1 C3 CONECT H31 1 C6 CONECT H32 1 C6 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C22 CONECT H36 1 C22 CONECT H37 1 C22 CONECT H38 1 O6 END HET 0UF 70 HETNAM 0UF 3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrah HETNAM 2 0UF ydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-ben HETNAM 3 0UF zoxazol-3(2H)-yl]propane-1-sulfonic acid FORMUL 0UF C26 H33 N3 O6 S2 RESIDUE 0UH 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 N7 C6 C4 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN1 1 N1 CONECT OP3 2 P H1 CONECT H1 1 OP3 END HET 0UH 37 HETNAM 0UH 2'-deoxy-2-oxoadenosine 5'-(dihydrogen phosphate) FORMUL 0UH C10 H14 N5 O7 P1 RESIDUE 0UJ 46 CONECT C4 4 C5 N3 H1 H2 CONECT C14 4 C7 C12 H3 H4 CONECT C5 3 C4 N6 N27 CONECT C11 4 C9 C12 H5 H6 CONECT C7 4 C14 C9 N6 H7 CONECT C9 4 C11 C7 C15 H8 CONECT C12 4 C14 C11 C16 H9 CONECT N3 3 C4 S2 H10 CONECT C1 4 S2 H11 H12 H13 CONECT S2 4 N3 C1 O28 O29 CONECT N6 3 C5 C7 C17 CONECT C15 4 C9 C16 H14 H15 CONECT C16 4 C12 C15 H16 H17 CONECT C17 3 N6 C18 C26 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H18 CONECT C20 3 C19 N21 H19 CONECT N21 3 C20 C23 H20 CONECT C23 3 C18 N21 N24 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H21 CONECT C26 3 C17 C25 N27 CONECT N27 2 C5 C26 CONECT O28 1 S2 CONECT O29 1 S2 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C14 CONECT H4 1 C14 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C12 CONECT H10 1 N3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 N21 CONECT H21 1 C25 END HET 0UJ 46 HETNAM 0UJ N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroi HETNAM 2 0UJ midazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanes HETNAM 3 0UJ ulfonamide FORMUL 0UJ C17 H21 N5 O2 S1 RESIDUE 0UK 125 CONECT C1 4 C2 C19 C20 N21 CONECT C2 4 C1 C3 C25 C26 CONECT C3 4 C2 C4 C30 H3 CONECT C4 3 C3 C5 N21 CONECT C5 3 C4 C6 C35 CONECT C6 3 C5 C7 N22 CONECT C7 4 C6 C8 C36 C37 CONECT C8 4 C7 C9 C41 H8 CONECT C9 3 C8 C10 N22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N23 CONECT C12 4 C11 C13 C46 C47 CONECT C13 4 C12 C14 C48 H13 CONECT C14 4 C13 C15 N23 H14 CONECT C15 4 C14 C16 C64 H15 CONECT C16 3 C15 C17 N24 CONECT C17 4 C16 C18 C54 C55 CONECT C18 4 C17 C19 C60 H18 CONECT C19 4 C1 C18 N24 H19 CONECT C20 4 C1 H20 H20A H20B CONECT N21 2 C1 C4 CONECT N22 2 C6 C9 CONECT N23 3 C11 C14 HN23 CONECT N24 2 C16 C19 CONECT C25 4 C2 H25 H25A H25B CONECT C26 4 C2 C27 H26 H26A CONECT C27 3 C26 O28 O29 CONECT O28 2 C27 HO28 CONECT O29 1 C27 CONECT C30 4 C3 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 3 C31 O33 O34 CONECT O33 2 C32 HO33 CONECT O34 1 C32 CONECT C35 4 C5 H35 H35A H35B CONECT C36 4 C7 H36 H36A H36B CONECT C37 4 C7 C38 H37 H37A CONECT C38 3 C37 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 HO40 CONECT C41 4 C8 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 O44 O45 CONECT O44 1 C43 CONECT O45 2 C43 HO45 CONECT C46 4 C12 H46 H46A H46B CONECT C47 4 C12 H47 H47A H47B CONECT C48 4 C13 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 3 C49 O51 O52 CONECT O51 1 C50 CONECT O52 2 C50 HO52 CONECT C54 4 C17 H54 H54A H54B CONECT C55 4 C17 C56 H55 H55A CONECT C56 4 C55 C57 H56 H56A CONECT C57 3 C56 O58 O59 CONECT O58 2 C57 HO58 CONECT O59 1 C57 CONECT C60 4 C18 C61 H60 H60A CONECT C61 3 C60 O62 O63 CONECT O62 2 C61 HO62 CONECT O63 1 C61 CONECT C64 4 C15 H64 H64A H64B CONECT H3 1 C3 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO28 1 O28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO33 1 O33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HO40 1 O40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HO45 1 O45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT HO52 1 O52 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT HO58 1 O58 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT HO62 1 O62 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H64B 1 C64 END HET 0UK 125 HETNAM 0UK 3-[(1R,2R,3R,5R,6S,7R,9Z,12S,13S,14Z,17S,18S,19R)-2,13, HETNAM 2 0UK 18-tris(2-hydroxy-2-oxoethyl)-3,12,17-tris(3-hydroxy-3- HETNAM 3 0UK oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,12, HETNAM 4 0UK 17,22-octahydrocorrin-7-yl]propanoic acid FORMUL 0UK C45 H62 N4 O14 RESIDUE 0UL 25 CONECT CAE 3 CAC CAM H1 CONECT CAC 3 CAE CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAF H4 CONECT CAF 3 CAD CAM H5 CONECT CAM 3 CAE CAF CAN CONECT CAN 3 CAM NAI CAH CONECT NAI 2 CAN CAG CONECT CAG 3 NAI CAO H6 CONECT CAO 3 CAG NAJ NAP CONECT NAJ 2 CAO CAL CONECT CAL 3 NAJ NAA NAK CONECT NAA 3 CAL H7 H8 CONECT NAK 2 CAL NAP CONECT NAP 3 CAO NAK CAH CONECT CAH 3 CAN NAP H9 CONECT H1 1 CAE CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 NAA CONECT H8 1 NAA CONECT H9 1 CAH END HET 0UL 25 HETNAM 0UL 6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine FORMUL 0UL C11 H9 N5 RESIDUE 0UM 59 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H1 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT O 2 C H2 CONECT C 3 O CA OXT CONECT CA 4 C N CB H3 CONECT N 3 CA H4 H5 CONECT CB 4 CA CAM H7 H8 CONECT CAM 4 CB CAY H9 H10 CONECT CAY 4 CAM NAR CAN H11 CONECT NAR 3 CAY CAK H12 CONECT CAK 4 NAR CAJ H14 H15 CONECT CAJ 4 CAK CAA H16 H17 CONECT CAA 4 CAJ H18 H19 H20 CONECT CAN 4 CAY CBB H21 H22 CONECT CBB 4 CAN OAS CAZ H23 CONECT OAS 2 CBB CBC CONECT CAZ 4 CBB OAF CBA H24 CONECT OAF 2 CAZ H25 CONECT CBA 4 CAZ OAG CBC H26 CONECT OAG 2 CBA H27 CONECT CBC 4 OAS CBA N9 H28 CONECT N9 3 C4 C8 CBC CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H29 CONECT N6 3 C6 H30 H31 CONECT OXT 1 C CONECT H1 1 C8 CONECT H2 1 O CONECT H3 1 CA CONECT H4 1 N CONECT H5 1 N CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAY CONECT H12 1 NAR CONECT H14 1 CAK CONECT H15 1 CAK CONECT H16 1 CAJ CONECT H17 1 CAJ CONECT H18 1 CAA CONECT H19 1 CAA CONECT H20 1 CAA CONECT H21 1 CAN CONECT H22 1 CAN CONECT H23 1 CBB CONECT H24 1 CAZ CONECT H25 1 OAF CONECT H26 1 CBA CONECT H27 1 OAG CONECT H28 1 CBC CONECT H29 1 C2 CONECT H30 1 N6 CONECT H31 1 N6 END HET 0UM 59 HETNAM 0UM (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9- HETNAM 2 0UM yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-(propylamino)h HETNAM 3 0UM exanoic acid FORMUL 0UM C18 H29 N7 O5 RESIDUE 0UN 62 CONECT CAT 4 CAR NBO HAT HATA CONECT CAR 4 CAT NBN HAR HARA CONECT NBN 3 CAR CAB CAS CONECT CAB 4 NBN HAB HABA HABB CONECT CAS 4 NBN CAU HAS HASA CONECT CAU 4 CAS NBO HAU HAUA CONECT NBO 3 CAT CAU CBH CONECT CBH 3 NBO CAO CAK CONECT CAO 3 CBH CBK HAO CONECT CBK 3 CAO OBA CBJ CONECT OBA 2 CBK CAA CONECT CAA 4 OBA HAA HAAA HAAB CONECT CAK 3 CBH CAL HAK CONECT CAL 3 CAK CBJ HAL CONECT CBJ 3 CBK CAL NAZ CONECT NAZ 3 CBJ C2 HNAZ CONECT C2 3 NAZ N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 CL5 C4 CONECT CL5 1 C5 CONECT C4 3 N3 C5 OBB CONECT OBB 2 C4 CBG CONECT CBG 3 OBB CAN CAJ CONECT CAN 3 CBG CBF HAN CONECT CAJ 3 CBG CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH CBF HAI CONECT CBF 3 CAN CAI NAY CONECT NAY 3 CBF CBD HNAY CONECT CBD 3 NAY OAE CAQ CONECT OAE 1 CBD CONECT CAQ 3 CBD CAP HAQ CONECT CAP 3 CAQ HAP HAPA CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAO 1 CAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAZ 1 NAZ CONECT H6 1 C6 CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HNAY 1 NAY CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET 0UN 62 HETNAM 0UN N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl HETNAM 2 0UN )phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide FORMUL 0UN C25 H27 Cl1 N6 O3 RESIDUE 0UO 31 CONECT O3 2 C17 C19 CONECT C11 3 C10 N6 H7 CONECT C13 3 C14 C18 N6 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 H10 CONECT C17 3 O3 C16 C18 CONECT C18 3 C13 C17 C10 CONECT C19 4 O3 H11 H12 H13 CONECT C 3 CA O OXT CONECT CA 4 C C9 N H28 CONECT C9 4 CA C10 H29 H30 CONECT C10 3 C11 C18 C9 CONECT N 3 CA H35 H2 CONECT O 1 C CONECT N6 3 C11 C13 H41 CONECT H7 1 C11 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H28 1 CA CONECT H29 1 C9 CONECT H30 1 C9 CONECT H35 1 N CONECT H41 1 N6 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 0UO 31 HETNAM 0UO 4-methoxy-L-tryptophan FORMUL 0UO C12 H14 N2 O3 RESIDUE 0UP 65 CONECT C1 3 C3 C5 H1 CONECT C2 3 C4 C8 H2 CONECT C3 3 C1 C9 H3 CONECT C4 3 C2 C10 H4 CONECT C5 3 C1 C12 H5 CONECT C6 3 C8 C11 H6 CONECT C7 3 C9 C12 H7 CONECT C8 3 C2 C6 C23 CONECT C9 3 C3 C7 N25 CONECT C10 3 C4 C11 O30 CONECT C11 3 C6 C10 O31 CONECT C12 3 C5 C7 F32 CONECT C13 4 C16 C18 H8 H9 CONECT C14 4 C17 C18 H10 H11 CONECT C15 4 C18 N26 H12 H13 CONECT C16 4 C13 N27 H14 H15 CONECT C17 4 C14 C19 N27 H16 CONECT C18 4 C13 C14 C15 N25 CONECT C19 4 C17 H17 H18 H19 CONECT C20 4 C24 H20 H21 H22 CONECT C21 4 C24 H23 H24 H25 CONECT C22 4 N26 H26 H27 H28 CONECT C23 4 C8 N27 H29 H30 CONECT C24 4 C20 C21 O31 H31 CONECT N25 3 C9 C18 S33 CONECT N26 3 C15 C22 S33 CONECT N27 3 C16 C17 C23 CONECT O28 1 S33 CONECT O29 1 S33 CONECT O30 2 C10 H33 CONECT O31 2 C11 C24 CONECT F32 1 C12 CONECT S33 4 N25 N26 O28 O29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C24 CONECT H33 1 O30 END HET 0UP 65 HETNAM 0UP 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido HETNAM 2 0UP -2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propa HETNAM 3 0UP n-2-yloxy)phenol FORMUL 0UP C24 H32 F1 N3 O4 S1 RESIDUE 0UQ 64 CONECT C1 4 C2 C5 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 3 C2 C3 C14 CONECT C3 4 N1 C4 C6 H6 CONECT C4 4 C3 C5 H7 H8 CONECT C5 4 C1 C4 N2 C7 CONECT C6 4 C3 H9 H10 H11 CONECT N2 3 C5 C8 S1 CONECT C7 4 C5 N3 H12 H13 CONECT C8 3 N2 C9 C13 CONECT C9 3 C8 C10 H14 CONECT C10 3 C9 C11 H15 CONECT C11 3 C10 C12 H16 CONECT C12 3 C11 C13 F1 CONECT C13 3 C8 C12 H17 CONECT F1 1 C12 CONECT C14 4 N1 C15 H18 H19 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H20 CONECT C17 3 C16 C18 O1 CONECT C18 3 C17 C19 H21 CONECT C19 3 C18 C20 H22 CONECT C20 3 C15 C19 H23 CONECT O1 2 C17 C21 CONECT C21 4 O1 C22 C23 H24 CONECT C22 4 C21 H25 H26 H27 CONECT C23 4 C21 H28 H29 H30 CONECT S1 4 N2 N3 O2 O3 CONECT N3 3 C7 S1 C24 CONECT O2 1 S1 CONECT C24 4 N3 H31 H32 H33 CONECT O3 1 S1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C16 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C24 CONECT H32 1 C24 CONECT H33 1 C24 END HET 0UQ 64 HETNAM 0UQ (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2- HETNAM 2 0UQ yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-d HETNAM 3 0UQ ioxide FORMUL 0UQ C24 H32 F1 N3 O3 S1 RESIDUE 0US 79 CONECT C16 3 C15 H16 H16A CONECT C15 3 C16 C21 H15 CONECT C21 4 C15 N5 H21 H21A CONECT N5 3 C21 S1 HN5 CONECT S1 4 N5 O1 O2 C5 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C5 3 S1 C7 C22 CONECT C7 3 C5 C6 H7 CONECT C22 3 C5 C26 H22 CONECT C26 3 C22 C23 H26 CONECT C23 3 C26 C6 H23 CONECT C6 3 C7 C23 C4 CONECT C4 3 C6 O3 N3 CONECT O3 1 C4 CONECT N3 3 C4 C1 HN3 CONECT C1 3 N3 N1 N2 CONECT N1 2 C1 C2 CONECT C2 3 N1 C10 C3 CONECT C10 3 C2 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 4 C11 N4 H12 H12A CONECT N4 3 C12 C24 C25 CONECT C24 4 N4 C29 H24 H24A CONECT C29 4 C24 C30 H29 H29A CONECT C30 4 C29 C28 H30 H30A CONECT C28 4 C30 C25 H28 H28A CONECT C25 4 N4 C28 H25 H25A CONECT C17 3 C11 C9 H17 CONECT C9 3 C17 C3 H9 CONECT C3 3 C2 C9 N2 CONECT N2 3 C1 C3 C8 CONECT C8 4 N2 C14 C13 H8 CONECT C14 4 C8 C19 H14 H14A CONECT C19 4 C14 C20 H19 H19A CONECT C13 4 C8 C18 H13 H13A CONECT C18 4 C13 C20 H18 H18A CONECT C20 4 C19 C18 C27 H20 CONECT C27 4 C20 O4 H27 H27A CONECT O4 2 C27 HO4 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H23 1 C23 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO4 1 O4 END HET 0US 79 HETNAM 0US N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-y HETNAM 2 0US lmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamo HETNAM 3 0US yl)benzamide FORMUL 0US C30 H39 N5 O4 S1 RESIDUE 0UT 29 CONECT O01 1 C02 CONECT C02 3 O01 O03 C04 CONECT O03 2 C02 H1 CONECT C04 4 C02 O05 C07 C06 CONECT O05 2 C04 H2 CONECT C07 3 C04 C6 C10 CONECT H1 1 O03 CONECT H2 1 O05 CONECT C1 3 C2 C06 H9 CONECT C2 3 C1 C3 H10 CONECT C3 3 C2 C4 H11 CONECT C4 3 C3 C5 H12 CONECT C5 3 C4 C06 H13 CONECT C06 3 C04 C1 C5 CONECT H9 1 C1 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C5 CONECT C6 3 C07 C7 H3 CONECT C7 3 C6 C8 H4 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C07 C9 H7 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 END HET 0UT 29 HETSYN 0UT Benzillic acid HETNAM 0UT hydroxy(diphenyl)acetic acid FORMUL 0UT C14 H12 O3 RESIDUE 0UU 69 CONECT C28 4 O2 H1 H2 H3 CONECT O2 2 C28 C27 CONECT C27 3 O2 O3 C15 CONECT O3 1 C27 CONECT C15 4 C27 C16 C14 H4 CONECT C16 4 C15 C17 H5 H6 CONECT C17 4 C16 C12 H7 H8 CONECT C14 4 C15 C13 H9 H10 CONECT C13 4 C14 C12 H11 H12 CONECT C12 4 C17 C13 N2 H13 CONECT N2 3 C12 C3 C19 CONECT C3 3 N2 C5 C1 CONECT C5 3 C3 C6 H14 CONECT C6 3 C5 C18 C4 CONECT C18 4 C6 N3 H15 H16 CONECT N3 3 C18 C7 C11 CONECT C7 4 N3 C8 H18 H19 CONECT C8 4 C7 C9 H20 H21 CONECT C9 4 C8 C10 H22 H23 CONECT C10 4 C9 C11 H24 H25 CONECT C11 4 N3 C10 H26 H27 CONECT C4 3 C6 C2 H28 CONECT C2 3 C4 C1 H29 CONECT C1 3 C3 C2 N1 CONECT N1 2 C1 C19 CONECT C19 3 N2 N1 N4 CONECT N4 3 C19 C20 H30 CONECT C20 3 N4 O1 C21 CONECT O1 1 C20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H31 CONECT C23 3 C22 C24 H32 CONECT C24 3 C23 C25 H33 CONECT C25 3 C24 C26 H34 CONECT C26 3 C21 C25 H35 CONECT H1 1 C28 CONECT H2 1 C28 CONECT H3 1 C28 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C12 CONECT H14 1 C5 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H21 1 C8 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H24 1 C10 CONECT H25 1 C10 CONECT H26 1 C11 CONECT H27 1 C11 CONECT H28 1 C4 CONECT H29 1 C2 CONECT H30 1 N4 CONECT H31 1 C22 CONECT H32 1 C23 CONECT H33 1 C24 CONECT H34 1 C25 CONECT H35 1 C26 END HET 0UU 69 HETNAM 0UU methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl) HETNAM 2 0UU -1H-benzimidazol-1-yl]cyclohexanecarboxylate FORMUL 0UU C28 H34 N4 O3 RESIDUE 0UV 86 CONECT C24 4 C23 H1 H2 H3 CONECT C23 4 C24 C25 N5 H4 CONECT C25 4 C23 H5 H6 H7 CONECT N5 3 C23 C22 H8 CONECT C22 3 N5 O2 C19 CONECT O2 1 C22 CONECT C19 4 C22 C20 C18 H9 CONECT C20 4 C19 C21 H10 H11 CONECT C21 4 C20 C16 H12 H13 CONECT C18 4 C19 C17 H14 H15 CONECT C17 4 C18 C16 H16 H17 CONECT C16 4 C21 C17 N1 H18 CONECT N1 3 C16 C4 C7 CONECT C4 3 N1 C3 C5 CONECT C3 3 C4 C2 H19 CONECT C2 3 C3 C15 C1 CONECT C15 4 C2 N4 H20 H21 CONECT N4 3 C15 C30 C26 CONECT C30 4 N4 C29 H23 H24 CONECT C29 4 C30 C28 H25 H26 CONECT C26 4 N4 C27 H27 H28 CONECT C27 4 C26 C28 H29 H30 CONECT C28 4 C29 C27 C31 H31 CONECT C31 4 C28 C32 C33 O3 CONECT C32 4 C31 H32 H33 H34 CONECT C33 4 C31 H35 H36 H37 CONECT O3 2 C31 H38 CONECT C1 3 C2 C6 H39 CONECT C6 3 C1 C5 H40 CONECT C5 3 C4 C6 N2 CONECT N2 3 C5 C7 H22 CONECT C7 3 N1 N2 N3 CONECT N3 2 C7 C8 CONECT C8 3 N3 O1 C9 CONECT O1 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H42 CONECT C11 3 C10 C12 H43 CONECT C12 3 C11 F1 C13 CONECT F1 1 C12 CONECT C13 3 C12 C14 H44 CONECT C14 3 C9 C13 H45 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C23 CONECT H5 1 C25 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 N5 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C16 CONECT H19 1 C3 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H23 1 C30 CONECT H24 1 C30 CONECT H25 1 C29 CONECT H26 1 C29 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C28 CONECT H32 1 C32 CONECT H33 1 C32 CONECT H34 1 C32 CONECT H35 1 C33 CONECT H36 1 C33 CONECT H37 1 C33 CONECT H38 1 O3 CONECT H39 1 C1 CONECT H40 1 C6 CONECT H42 1 C10 CONECT H43 1 C11 CONECT H44 1 C13 CONECT H45 1 C14 CONECT H22 1 N2 END HET 0UV 86 HETNAM 0UV 4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin- HETNAM 2 0UV 1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl] HETNAM 3 0UV -1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide FORMUL 0UV C33 H44 F1 N5 O3 RESIDUE 0UX 62 CONECT N1 3 C1 C4 H1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N2 C8 CONECT N2 2 C3 C4 CONECT C4 3 N1 N2 N3 CONECT N3 3 C4 H2 H3 CONECT C5 3 C2 C6 H4 CONECT C6 3 C5 C7 N5 CONECT C7 3 C6 C8 N7 CONECT C8 3 C3 C7 C9 CONECT C9 4 C8 C10 H5 H6 CONECT C10 4 C9 N4 H7 H8 CONECT N4 3 C10 C11 H9 CONECT C11 4 N4 C14 H11 H12 CONECT N5 3 C6 C12 H13 CONECT C12 3 N5 N6 N7 CONECT N6 3 C12 C13 H14 CONECT C13 4 N6 H15 H16 H17 CONECT N7 2 C7 C12 CONECT C14 4 C11 C15 C19 C21 CONECT C15 4 C14 C16 H19 H20 CONECT C16 4 C15 C17 C22 H21 CONECT C17 4 C16 C18 H22 H23 CONECT C18 4 C17 C19 C20 H24 CONECT C19 4 C14 C18 H25 H26 CONECT C20 4 C18 C23 H27 H28 CONECT C21 4 C14 C23 H29 H30 CONECT C22 4 C16 C23 H31 H32 CONECT C23 4 C20 C21 C22 H33 CONECT H1 1 N1 CONECT H2 1 N3 CONECT H3 1 N3 CONECT H4 1 C5 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 N4 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 N5 CONECT H14 1 N6 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H29 1 C21 CONECT H30 1 C21 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 C23 END HET 0UX 62 HETNAM 0UX 6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3. HETNAM 2 0UX 1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imi HETNAM 3 0UX dazo[4,5-g]quinazolin-8-one FORMUL 0UX C23 H31 N7 O1 RESIDUE 0UZ 21 CONECT N 3 CA H1 H2 CONECT CA 4 N C C1 H4 CONECT C 3 CA O O1 CONECT O 1 C CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 H6 CONECT C3 3 C2 CL3 C4 CONECT CL3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 H7 CONECT C5 3 C4 C6 H8 CONECT C6 3 C1 C5 H9 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H6 1 C2 CONECT H7 1 O4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT O1 2 C H3 CONECT H3 1 O1 END HET 0UZ 21 HETNAM 0UZ (2R)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid FORMUL 0UZ C8 H8 Cl1 N1 O3 RESIDUE 0V0 46 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 O3 H2 H2A CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C23 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O7 C21 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 2 C8 C10 CONECT C10 2 C9 C11 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C11 C19 H20 CONECT C21 3 C6 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C4 C22 C24 CONECT C24 4 C23 N25 H24 H24A CONECT N25 4 C24 HN25 HN2A HN2B CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT HN2B 1 N25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 END HET 0V0 46 HETNAM 0V0 (2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}ph HETNAM 2 0V0 enyl)methanaminium FORMUL 0V0 C21 H21 N2 O2 1+ RESIDUE 0V2 76 CONECT N1 2 C1 C42 CONECT C1 3 N1 C2 C40 CONECT C2 3 C1 C3 C26 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 N2 H4 H5 CONECT N2 3 C4 C5 H6 CONECT C5 4 N2 C6 H8 H9 CONECT C6 4 C5 C7 C25 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C24 H15 C10 CONECT C24 4 C9 C25 H17 H18 CONECT C25 4 C6 C24 H19 H20 CONECT C26 3 C2 C27 N5 CONECT C27 3 C26 N3 C30 CONECT N3 3 C27 C28 H21 CONECT C28 3 N3 N4 N5 CONECT N4 3 C28 C29 H22 CONECT C29 4 N4 H23 H24 H25 CONECT N5 2 C26 C28 CONECT C30 3 C27 C40 H27 CONECT C40 3 C1 C30 C41 CONECT C41 3 C40 O1 N6 CONECT O1 1 C41 CONECT N6 3 C41 C42 H351 CONECT C42 3 N1 N6 N7 CONECT N7 3 C42 H28 H29 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 N2 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 N3 CONECT H22 1 N4 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H27 1 C30 CONECT H28 1 N7 CONECT H29 1 N7 CONECT C10 2 C9 C11 CONECT C11 2 C10 C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H16 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H30 CONECT C17 3 C12 C16 H31 CONECT H7 1 C13 CONECT H16 1 C14 CONECT H30 1 C16 CONECT H31 1 C17 CONECT C18 3 C15 C19 C23 CONECT C19 3 C18 C20 H26 CONECT C20 3 C19 C21 H32 CONECT C21 3 C20 C22 H33 CONECT C22 3 C21 C23 H34 CONECT C23 3 C18 C22 H35 CONECT H26 1 C19 CONECT H32 1 C20 CONECT H33 1 C21 CONECT H34 1 C22 CONECT H35 1 C23 CONECT H351 1 N6 END HET 0V2 76 HETNAM 0V2 6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexy HETNAM 2 0V2 l]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-im HETNAM 3 0V2 idazo[4,5-g]quinazolin-8-one FORMUL 0V2 C33 H35 N7 O1 RESIDUE 0V3 65 CONECT N2 2 C1 C26 CONECT C1 3 N2 C2 C8 CONECT C2 3 C1 C3 C25 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 N3 C7 CONECT N3 3 C4 C5 H3 CONECT C5 3 N3 N4 N5 CONECT N4 3 C5 C6 H4 CONECT C6 4 N4 H5 H6 H7 CONECT N5 2 C5 C7 CONECT C7 3 C4 N5 C8 CONECT C8 3 C1 C7 C9 CONECT C9 4 C8 C10 H9 H10 CONECT C10 4 C9 N6 H11 H12 CONECT N6 3 C10 C11 H13 CONECT C11 4 N6 C12 H15 H16 CONECT C12 4 C11 C13 C24 H17 CONECT C13 4 C12 C14 H18 H19 CONECT C14 4 C13 C15 H20 H21 CONECT C15 4 C14 C16 C23 H22 CONECT C16 2 C15 C17 CONECT C17 2 C16 C18 CONECT C23 4 C15 C24 H24 H25 CONECT C24 4 C12 C23 H26 H27 CONECT C25 3 C2 O1 N8 CONECT O1 1 C25 CONECT N8 3 C25 C26 H1 CONECT C26 3 N2 N8 N9 CONECT N9 3 C26 H28 H29 CONECT H2 1 C3 CONECT H3 1 N3 CONECT H4 1 N4 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 N6 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C15 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 N9 CONECT H29 1 N9 CONECT C18 3 C17 C19 C27 CONECT C19 3 C18 N1 H8 CONECT N1 2 C19 C21 CONECT C21 3 N1 C22 H14 CONECT C22 3 C21 C27 H23 CONECT C27 3 C18 C22 H30 CONECT H8 1 C19 CONECT H14 1 C21 CONECT H23 1 C22 CONECT H30 1 C27 CONECT H1 1 N8 END HET 0V3 65 HETNAM 0V3 6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylet HETNAM 2 0V3 hynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imi HETNAM 3 0V3 dazo[4,5-g]quinazolin-8-one FORMUL 0V3 C26 H30 N8 O1 RESIDUE 0V4 79 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAH CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAA 2 CAP CBI CONECT CAB 4 CAC CAI CAQ HAB CONECT CAC 4 CAB CAD CAM HAC CONECT CAD 3 CAC CAE CAO CONECT CAE 3 CAD CAF HAE CONECT CAF 4 CAE CAG CAJ CAW CONECT CAG 3 CAF CAH CAL CONECT CAH 4 O1 CAG CAI HAH CONECT CAI 4 CAB CAH OAR HAI CONECT CAJ 4 CAF CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 3 CAG CAK CAT CONECT CAM 4 CAC CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAD CAN CAP HAO CONECT CAP 4 OAA CAO HAP HAPA CONECT CAQ 4 CAB HAQ HAQA HAQB CONECT OAR 2 CAI HOAR CONECT CAT 4 CAL CAU CAV HAT CONECT CAU 4 CAT HAU HAUA HAUB CONECT CAV 4 CAT HAV HAVA HAVB CONECT CAW 4 CAF HAW HAWA HAWB CONECT CBI 4 OAA HBI HBIA HBIB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HOAR 1 OAR CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAUB 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAWB 1 CAW CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBIB 1 CBI END HET 0V4 79 HETSYN 0V4 16-O-Me-Fusicoccin H HETNAM 0V4 (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)- HETNAM 2 0V4 6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-d HETNAM 3 0V4 ecahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucop HETNAM 4 0V4 yranoside FORMUL 0V4 C27 H44 O8 RESIDUE 0V5 17 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H3 H4 H5 CONECT O2 2 C2 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H6 CONECT O3P 2 P H7 CONECT H1 1 O2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 O2P CONECT H7 1 O3P END HET 0V5 17 HETNAM 0V5 (2R)-2-(phosphonooxy)propanoic acid FORMUL 0V5 C3 H7 O6 P1 RESIDUE 0V6 42 CONECT C2 3 S1 C3 C11 CONECT S1 2 C2 C5 CONECT C3 3 C2 C4 CL CONECT C4 3 C3 C5 H1 CONECT C5 3 S1 C4 C14 CONECT C6 4 C7 C11 H2 H3 CONECT C7 3 C6 N8 O21 CONECT N8 3 C7 C9 C22 CONECT C9 3 N8 N10 N20 CONECT N10 3 C9 C11 H4 CONECT C11 4 C2 C6 N10 C12 CONECT C12 4 C11 H5 H6 H7 CONECT CL 1 C3 CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 C23 CONECT C17 3 C16 N18 H12 CONECT N18 2 C17 C19 CONECT C19 3 C14 N18 H13 CONECT N20 2 C9 H14 CONECT O21 1 C7 CONECT C22 4 N8 H15 H16 H17 CONECT C23 2 C16 C24 CONECT C24 2 C23 C25 CONECT C25 4 C24 H18 H19 H20 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 N10 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H11 1 C15 CONECT H12 1 C17 CONECT H13 1 C19 CONECT H14 1 N20 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C25 END HET 0V6 42 HETNAM 0V6 (2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]t HETNAM 2 0V6 hiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4 HETNAM 3 0V6 (1H)-one FORMUL 0V6 C18 H17 Cl1 N4 O1 S1 RESIDUE 0V7 27 CONECT OAC 2 SAO H13 CONECT SAO 4 OAC OAA OAB CAJ CONECT OAA 1 SAO CONECT OAB 1 SAO CONECT CAJ 4 SAO CAI H1 H2 CONECT CAI 4 CAJ NAL H3 H4 CONECT NAL 3 CAI CAK H5 CONECT CAK 4 NAL CAN H7 H8 CONECT CAN 3 CAK CAH CAG CONECT CAH 3 CAN CAM H9 CONECT CAM 3 CAH FAD CAF CONECT FAD 1 CAM CONECT CAF 3 CAM CAE H10 CONECT CAE 3 CAF CAG H11 CONECT CAG 3 CAN CAE H12 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 NAL CONECT H7 1 CAK CONECT H8 1 CAK CONECT H9 1 CAH CONECT H10 1 CAF CONECT H11 1 CAE CONECT H12 1 CAG CONECT H13 1 OAC END HET 0V7 27 HETNAM 0V7 2-[(3-fluorobenzyl)amino]ethanesulfonic acid FORMUL 0V7 C9 H12 F1 N1 O3 S1 RESIDUE 0V8 27 CONECT CAE 3 CAF CAG H1 CONECT CAF 3 CAE CAM H2 CONECT CAG 3 CAE CAN H3 CONECT CAH 3 CAM CAN H4 CONECT CAI 4 CAJ NAL H5 H6 CONECT CAJ 4 CAI SAO H7 H8 CONECT CAK 4 CAN NAL H9 H10 CONECT CAM 3 CAF CAH BR CONECT CAN 3 CAG CAH CAK CONECT NAL 3 CAI CAK H11 CONECT OAA 2 SAO H12 CONECT OAB 1 SAO CONECT OAC 1 SAO CONECT SAO 4 CAJ OAA OAB OAC CONECT BR 1 CAM CONECT H1 1 CAE CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 CAH CONECT H5 1 CAI CONECT H6 1 CAI CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 NAL CONECT H12 1 OAA END HET 0V8 27 HETNAM 0V8 2-[(3-bromobenzyl)amino]ethanesulfonic acid FORMUL 0V8 C9 H12 Br1 N1 O3 S1 RESIDUE 0VA 49 CONECT C01 3 C03 C07 H1 CONECT C02 3 C04 C07 H2 CONECT C03 3 C01 C11 H3 CONECT C04 3 C02 C11 H4 CONECT C05 3 C09 C12 H5 CONECT C06 3 C09 C13 H6 CONECT C07 3 C01 C02 C14 CONECT C08 3 C14 C15 C16 CONECT C09 3 C05 C06 C20 CONECT C10 3 C12 C13 N23 CONECT C11 3 C03 C04 O27 CONECT C12 3 C05 C10 CL1 CONECT C13 3 C06 C10 CL2 CONECT C14 3 C07 C08 N21 CONECT C15 3 C08 C18 S28 CONECT C16 3 C08 N22 O26 CONECT C17 3 N22 N24 N25 CONECT C18 4 C15 H7 H8 H9 CONECT C19 4 O27 H10 H11 H12 CONECT C20 4 C09 N25 H13 H14 CONECT N21 2 C14 S28 CONECT N22 3 C16 C17 H15 CONECT N23 3 C10 H16 H17 CONECT N24 2 C17 H18 CONECT N25 3 C17 C20 H19 CONECT O26 1 C16 CONECT O27 2 C11 C19 CONECT S28 2 C15 N21 CONECT CL1 1 C12 CONECT CL2 1 C13 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 N22 CONECT H16 1 N23 CONECT H17 1 N23 CONECT H18 1 N24 CONECT H19 1 N25 END HET 0VA 49 HETNAM 0VA N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-me HETNAM 2 0VA thoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide FORMUL 0VA C20 H19 Cl2 N5 O2 S1 RESIDUE 0VB 57 CONECT C01 3 C03 C07 H1 CONECT C02 3 C04 C07 H2 CONECT C03 3 C01 C12 H3 CONECT C04 3 C02 C12 H4 CONECT C05 3 C09 C10 H5 CONECT C06 3 C09 C13 H6 CONECT C07 3 C01 C02 C14 CONECT C08 3 C14 C15 C16 CONECT C09 3 C05 C06 C23 CONECT C10 3 C05 C11 C19 CONECT C11 3 C10 C13 N27 CONECT C12 3 C03 C04 O31 CONECT C13 3 C06 C11 CL1 CONECT C14 3 C07 C08 N24 CONECT C15 3 C08 C20 S32 CONECT C16 3 C08 N25 O29 CONECT C17 3 C21 N27 O30 CONECT C18 3 N25 N26 N28 CONECT C19 4 C10 H7 H8 H9 CONECT C20 4 C15 H10 H11 H12 CONECT C21 4 C17 H13 H14 H15 CONECT C22 4 O31 H16 H17 H18 CONECT C23 4 C09 N28 H19 H20 CONECT N24 2 C14 S32 CONECT N25 3 C16 C18 H21 CONECT N26 2 C18 H22 CONECT N27 3 C11 C17 H23 CONECT N28 3 C18 C23 H24 CONECT O29 1 C16 CONECT O30 1 C17 CONECT O31 2 C12 C22 CONECT S32 2 C15 N24 CONECT CL1 1 C13 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 N25 CONECT H22 1 N26 CONECT H23 1 N27 CONECT H24 1 N28 END HET 0VB 57 HETNAM 0VB N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimi HETNAM 2 0VB doyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbo HETNAM 3 0VB xamide FORMUL 0VB C23 H24 Cl1 N5 O3 S1 RESIDUE 0VC 41 CONECT C18 4 O17 H1 H2 H3 CONECT O17 2 C18 C16 CONECT C16 4 O17 C15 H4 H5 CONECT C15 4 C16 C13 H6 H7 CONECT C13 4 C15 C12 C14 H8 CONECT C12 4 C13 C14 C6 H9 CONECT C14 4 C13 C12 H10 H11 CONECT C6 3 C12 C5 C1 CONECT C5 3 C6 N4 H12 CONECT N4 2 C5 C3 CONECT C3 3 N4 C2 H13 CONECT C2 3 C3 C1 O7 CONECT C1 3 C6 C2 H14 CONECT O7 2 C2 C39 CONECT C39 4 O7 C8 H15 H16 CONECT C8 4 C39 C9 N11 H17 CONECT C9 4 C8 C10 H18 H19 CONECT C10 4 C9 N11 H20 H21 CONECT N11 3 C8 C10 H22 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C13 CONECT H9 1 C12 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C5 CONECT H13 1 C3 CONECT H14 1 C1 CONECT H15 1 C39 CONECT H16 1 C39 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C10 CONECT H21 1 C10 CONECT H22 1 N11 END HET 0VC 41 HETNAM 0VC 3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyet HETNAM 2 0VC hyl)cyclopropyl]pyridine FORMUL 0VC C15 H22 N2 O2 RESIDUE 0VD 46 CONECT C1 3 N1 C3 H1 CONECT N1 3 C1 C2 H2 CONECT C2 3 N1 N2 H3 CONECT N2 2 C2 C3 CONECT C12 3 C13 C11 H5 CONECT C13 3 C12 C8 H6 CONECT C4 4 C5 C3 H7 H8 CONECT C5 4 C4 C6 N3 H9 CONECT C6 3 C5 C7 O1 CONECT C8 3 C13 C9 C7 CONECT C10 3 C9 C11 H10 CONECT C9 3 C8 C10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C11 3 C12 C10 O2 CONECT C19 3 C18 C20 H14 CONECT C18 3 C19 C17 H15 CONECT C17 3 C18 C16 H16 CONECT C20 3 C19 C15 H17 CONECT C16 3 C17 C15 H18 CONECT C15 3 C20 C16 C14 CONECT C14 4 C15 O2 H19 H20 CONECT N3 3 C5 H21 H22 CONECT C3 3 C1 N2 C4 CONECT O1 1 C6 CONECT O2 2 C11 C14 CONECT H1 1 C1 CONECT H2 1 N1 CONECT H3 1 C2 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C10 CONECT H11 1 C9 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C19 CONECT H15 1 C18 CONECT H16 1 C17 CONECT H17 1 C20 CONECT H18 1 C16 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 N3 CONECT H22 1 N3 END HET 0VD 46 HETNAM 0VD (3S)-3-amino-1-[4-(benzyloxy)phenyl]-4-(1H-imidazol-4-y HETNAM 2 0VD l)butan-2-one FORMUL 0VD C20 H21 N3 O2 RESIDUE 0VE 52 CONECT N1 3 C2 C4 C10 CONECT C2 3 N1 C3 N7 CONECT C3 3 C2 N5 N9 CONECT C4 3 N1 C6 C8 CONECT N5 2 C3 C6 CONECT C6 3 C4 N5 H1 CONECT N7 2 C2 C11 CONECT C8 3 C4 C13 C22 CONECT N9 3 C3 C15 H2 CONECT C10 3 N1 C11 H3 CONECT C11 3 N7 C10 H4 CONECT C12 3 N14 C16 C17 CONECT C13 3 C8 C18 H5 CONECT N14 3 C12 C25 C26 CONECT C15 3 N9 C19 C20 CONECT C16 3 C12 C19 H6 CONECT C17 3 C12 C20 H7 CONECT C18 3 C13 O21 C27 CONECT C19 3 C15 C16 H8 CONECT C20 3 C15 C17 H9 CONECT O21 2 C18 H10 CONECT C22 3 C8 C24 H11 CONECT O23 2 C28 H12 CONECT C24 3 C22 C27 H13 CONECT C25 4 N14 C28 H14 H15 CONECT C26 4 N14 C29 H16 H17 CONECT C27 3 C18 C24 H18 CONECT C28 4 O23 C25 H19 H20 CONECT C29 4 C26 H21 H22 H23 CONECT H1 1 C6 CONECT H2 1 N9 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C13 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 O21 CONECT H11 1 C22 CONECT H12 1 O23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C29 END HET 0VE 52 HETNAM 0VE 3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imida HETNAM 2 0VE zo[1,2-a]pyrazin-5-yl]phenol FORMUL 0VE C22 H23 N5 O2 RESIDUE 0VF 61 CONECT C1 3 N2 N3 N7 CONECT N2 2 C1 C4 CONECT N3 2 C1 C5 CONECT C4 3 N2 C6 N11 CONECT C5 3 N3 C6 S9 CONECT C6 3 C4 C5 N8 CONECT N7 3 C1 C17 C21 CONECT N8 2 C6 C12 CONECT S9 2 C5 C12 CONECT C10 3 N13 C18 O24 CONECT N11 3 C4 C19 H1 CONECT C12 3 N8 S9 H2 CONECT N13 3 C10 C22 H3 CONECT C14 3 C20 O25 O32 CONECT C15 3 C16 C19 H4 CONECT C16 3 C15 C23 O34 CONECT C17 4 N7 C22 H5 H6 CONECT C18 3 C10 C27 C28 CONECT C19 3 N11 C15 C33 CONECT C20 3 C14 C29 C30 CONECT C21 4 N7 C26 H7 H8 CONECT C22 4 N13 C17 C26 H9 CONECT C23 3 C16 C31 O35 CONECT O24 1 C10 CONECT O25 1 C14 CONECT C26 4 C21 C22 H10 H11 CONECT C27 3 C18 C30 H12 CONECT C28 3 C18 C29 H13 CONECT C29 3 C20 C28 H14 CONECT C30 3 C20 C27 H15 CONECT C31 3 C23 C33 H16 CONECT O32 2 C14 H17 CONECT C33 3 C19 C31 H18 CONECT O34 2 C16 C36 CONECT O35 2 C23 C37 CONECT C36 4 O34 H19 H20 H21 CONECT C37 4 O35 H22 H23 H24 CONECT H1 1 N11 CONECT H2 1 C12 CONECT H3 1 N13 CONECT H4 1 C15 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C22 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C27 CONECT H13 1 C28 CONECT H14 1 C29 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 O32 CONECT H18 1 C33 CONECT H19 1 C36 CONECT H20 1 C36 CONECT H21 1 C36 CONECT H22 1 C37 CONECT H23 1 C37 CONECT H24 1 C37 END HET 0VF 61 HETNAM 0VF 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo HETNAM 2 0VF [5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic HETNAM 3 0VF acid FORMUL 0VF C25 H24 N6 O5 S1 RESIDUE 0VG 50 CONECT C1 3 N2 C3 N10 CONECT N2 3 C1 N4 C13 CONECT C3 3 C1 C5 N11 CONECT N4 2 N2 C6 CONECT C5 3 C3 C6 H1 CONECT C6 3 N4 C5 C15 CONECT N7 2 C8 C12 CONECT C8 3 N7 N9 C18 CONECT N9 3 C8 C16 C17 CONECT N10 2 C1 C14 CONECT N11 3 C3 C12 H2 CONECT C12 3 N7 N11 C19 CONECT C13 3 N2 C14 H3 CONECT C14 3 N10 C13 H4 CONECT C15 3 C6 C23 C24 CONECT C16 4 N9 C22 C25 H5 CONECT C17 4 N9 C21 H6 H7 CONECT C18 3 C8 C20 H8 CONECT C19 3 C12 C20 H9 CONECT C20 3 C18 C19 H10 CONECT C21 4 C17 C22 H11 H12 CONECT C22 4 C16 C21 H13 H14 CONECT C23 3 C15 C26 H15 CONECT C24 3 C15 C27 H16 CONECT C25 4 C16 H17 H18 H19 CONECT C26 3 C23 C28 H20 CONECT C27 3 C24 C28 H21 CONECT C28 3 C26 C27 H22 CONECT H1 1 C5 CONECT H2 1 N11 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 C16 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C28 END HET 0VG 50 HETNAM 0VG N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phen HETNAM 2 0VG ylimidazo[1,2-b]pyridazin-8-amine FORMUL 0VG C22 H22 N6 RESIDUE 0VH 51 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C8 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 N7 CONECT N7 3 C6 C9 H4 CONECT C8 4 C4 C26 H5 H6 CONECT C9 3 N7 C10 C14 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 N12 N18 CONECT N12 2 C11 N13 CONECT N13 2 N12 C14 CONECT C14 3 C9 N13 C15 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 H8 H9 CONECT N18 3 C11 C19 H10 CONECT C19 4 N18 C20 C24 H11 CONECT C20 4 C19 C21 N25 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C21 C23 H15 H16 CONECT C23 4 C22 C24 H17 H18 CONECT C24 4 C19 C23 H19 H20 CONECT N25 3 C20 H21 H22 CONECT C26 4 C8 H24 H25 H26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 N7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 N17 CONECT H9 1 N17 CONECT H10 1 N18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 N25 CONECT H22 1 N25 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C26 END HET 0VH 51 HETNAM 0VH 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(6-ethylpyridin HETNAM 2 0VH -2-yl)amino]pyridazine-3-carboxamide FORMUL 0VH C18 H25 N7 O1 RESIDUE 0VJ 36 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 C10 CONECT C06 3 C01 C05 H4 CONECT C07 3 C04 C08 O03 CONECT C08 3 C07 C09 O CONECT C09 3 C08 C10 C11 CONECT C10 3 C05 C09 O02 CONECT C11 4 C09 C12 H5 H6 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 O01 CONECT C16 3 C15 C17 H9 CONECT C17 3 C12 C16 H10 CONECT O01 2 C15 C CONECT O02 1 C10 CONECT O03 1 C07 CONECT O 2 C08 H11 CONECT C 4 O01 H12 H13 H14 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 O CONECT H12 1 C CONECT H13 1 C CONECT H14 1 C END HET 0VJ 36 HETNAM 0VJ 2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione FORMUL 0VJ C18 H14 O4 RESIDUE 0VK 72 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C52 CONECT C3 3 C2 C4 C48 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H3 CONECT C48 4 C3 O49 H4 H5 CONECT O49 2 C48 H6 CONECT C52 4 C2 O53 H7 H8 CONECT O53 2 C52 H9 CONECT C10 4 C5 O1 H10 H11 CONECT O1 2 C10 C14 CONECT C14 3 O1 C17 C21 CONECT C17 3 C14 C18 H12 CONECT C18 3 C17 C19 C7 CONECT C19 3 C18 C20 C8 CONECT C20 3 C19 C21 H13 CONECT C21 3 C14 C20 H14 CONECT C8 4 C19 H15 H16 H17 CONECT C7 3 C18 C9 C11 CONECT C9 3 C7 C13 H18 CONECT C11 3 C7 C12 C15 CONECT C12 3 C11 C16 H19 CONECT C13 3 C9 C16 H20 CONECT C16 3 C12 C13 C24 CONECT C15 4 C11 C22 H21 H22 CONECT C22 4 C15 C23 H23 H24 CONECT C24 4 C16 C25 C26 O2 CONECT C25 4 C24 C29 H25 H26 CONECT C26 4 C24 C28 H27 H28 CONECT O2 2 C24 H29 CONECT C28 4 C26 H30 H31 H32 CONECT C29 4 C25 H33 H34 H35 CONECT C23 4 C22 H36 H37 H38 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C48 CONECT H5 1 C48 CONECT H6 1 O49 CONECT H7 1 C52 CONECT H8 1 C52 CONECT H9 1 O53 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C17 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 O2 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C29 CONECT H36 1 C23 CONECT H37 1 C23 CONECT H38 1 C23 END HET 0VK 72 HETNAM 0VK 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-p HETNAM 2 0VK ropylbiphenyl-4-yl)pentan-3-ol FORMUL 0VK C30 H38 O4 RESIDUE 0VM 41 CONECT C8 3 C9 C14 C7 CONECT C9 3 C8 C10 H1 CONECT C10 3 C9 C11 N3 CONECT C11 3 C10 C13 N4 CONECT C13 3 C11 C14 H2 CONECT C14 3 C8 C13 H3 CONECT N3 3 C10 C12 H4 CONECT C12 3 N3 N4 N1 CONECT N4 2 C11 C12 CONECT C15 3 C16 C20 O1 CONECT C16 3 C15 C17 H6 CONECT C17 3 C16 C18 H7 CONECT C18 3 C17 C19 N1 CONECT C19 3 C18 C20 H8 CONECT C20 3 C15 C19 H9 CONECT N1 3 C12 C18 H10 CONECT C7 2 C8 N2 CONECT N2 1 C7 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H12 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 N5 O1 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H13 CONECT O1 2 C15 C4 CONECT C5 4 C3 F1 F3 F2 CONECT F1 1 C5 CONECT F3 1 C5 CONECT F2 1 C5 CONECT H1 1 C9 CONECT H2 1 C13 CONECT H3 1 C14 CONECT H4 1 N3 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 N1 CONECT H11 1 C1 CONECT H12 1 C2 CONECT H13 1 C6 END HET 0VM 41 HETNAM 0VM 2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amin HETNAM 2 0VM o]-1H-benzimidazole-6-carbonitrile FORMUL 0VM C20 H12 F3 N5 O1 RESIDUE 0VN 40 CONECT C4 3 C5 C10 C7 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C8 N3 CONECT C8 3 C6 C9 N4 CONECT C9 3 C8 C10 H2 CONECT C10 3 C4 C9 H3 CONECT N3 3 C6 C11 H4 CONECT C11 3 N3 N4 N1 CONECT N4 2 C8 C11 CONECT N1 3 C11 C15 H6 CONECT C7 2 C4 N2 CONECT N2 1 C7 CONECT C12 3 C13 C17 C18 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 N1 C14 C16 CONECT C16 3 C15 C17 H9 CONECT C17 3 C12 C16 H10 CONECT C18 4 C12 C1 C2 C3 CONECT C1 4 C18 H11 H12 H13 CONECT C2 4 C18 H14 H15 H16 CONECT C3 4 C18 H17 H18 H19 CONECT H1 1 C5 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 N3 CONECT H6 1 N1 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 C2 CONECT H17 1 C3 CONECT H18 1 C3 CONECT H19 1 C3 END HET 0VN 40 HETNAM 0VN 2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbon HETNAM 2 0VN itrile FORMUL 0VN C18 H18 N4 RESIDUE 0VO 64 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C10 C4 CONECT C6 3 C1 C5 H2 CONECT C7 3 C9 C11 C18 CONECT C9 4 C7 C8 H4 H5 CONECT C10 4 C5 O1 H6 H7 CONECT C11 3 C7 C12 H8 CONECT C12 3 C11 C16 H10 CONECT C16 3 C12 C24 H12 CONECT C18 3 C7 C19 C17 CONECT C19 3 C18 C20 H14 CONECT C24 4 C16 C25 C26 O2 CONECT C25 4 C24 C29 H15 H16 CONECT C2 3 C1 C3 C52 CONECT C3 3 C2 C4 C48 CONECT C4 3 C5 C3 H17 CONECT C48 4 C3 O49 H18 H19 CONECT O49 2 C48 H20 CONECT C52 4 C2 O53 H21 H22 CONECT O53 2 C52 H23 CONECT O1 2 C10 C14 CONECT C14 3 O1 C17 C21 CONECT C17 3 C18 C14 H24 CONECT C20 3 C19 C21 H25 CONECT C21 3 C14 C20 H26 CONECT C26 4 C24 C28 H27 H28 CONECT O2 2 C24 H29 CONECT C28 4 C26 H30 H31 H32 CONECT C29 4 C25 H33 H34 H35 CONECT C8 4 C9 H36 H37 H38 CONECT H1 1 C1 CONECT H2 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H10 1 C12 CONECT H12 1 C16 CONECT H14 1 C19 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C4 CONECT H18 1 C48 CONECT H19 1 C48 CONECT H20 1 O49 CONECT H21 1 C52 CONECT H22 1 C52 CONECT H23 1 O53 CONECT H24 1 C17 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 O2 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C29 CONECT H36 1 C8 CONECT H37 1 C8 CONECT H38 1 C8 END HET 0VO 64 HETNAM 0VO (4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl) HETNAM 2 0VO -3-ethylnona-4,6-dien-3-ol FORMUL 0VO C26 H34 O4 RESIDUE 0VP 75 CONECT O1 2 C10 C14 CONECT O2 2 C24 H1 CONECT C9 3 C13 C7 H2 CONECT C10 4 O1 C5 H3 H4 CONECT C11 3 C12 C15 C7 CONECT C12 3 C11 C16 H5 CONECT C13 3 C9 C16 H6 CONECT C14 3 O1 C17 C21 CONECT C15 4 C11 C22 H7 H8 CONECT C16 3 C12 C13 C24 CONECT C17 3 C14 C18 H9 CONECT C18 3 C17 C19 C7 CONECT C19 3 C18 C20 C8 CONECT C20 3 C19 C21 H10 CONECT C21 3 C14 C20 H11 CONECT C22 4 C15 C23 H12 H13 CONECT C23 4 C22 H14 H15 H16 CONECT C24 4 O2 C16 C25 C26 CONECT C25 4 C24 C29 H17 H18 CONECT C26 4 C24 C28 H19 H20 CONECT C27 4 C8 H21 H22 H23 CONECT C28 4 C26 H24 H25 H26 CONECT C29 4 C25 H27 H28 H29 CONECT C1 3 C2 C6 H30 CONECT C2 3 C1 C3 C52 CONECT C3 3 C2 C4 C48 CONECT C4 3 C3 C5 H31 CONECT C5 3 C10 C4 C6 CONECT C6 3 C1 C5 H32 CONECT C48 4 C3 O49 H33 H34 CONECT O49 2 C48 H35 CONECT C52 4 C2 O53 H36 H37 CONECT O53 2 C52 H38 CONECT C8 4 C19 C27 H39 H40 CONECT C7 3 C9 C11 C18 CONECT H1 1 O2 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 C1 CONECT H31 1 C4 CONECT H32 1 C6 CONECT H33 1 C48 CONECT H34 1 C48 CONECT H35 1 O49 CONECT H36 1 C52 CONECT H37 1 C52 CONECT H38 1 O53 CONECT H39 1 C8 CONECT H40 1 C8 END HET 0VP 75 HETNAM 0VP 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-pr HETNAM 2 0VP opylbiphenyl-4-yl)pentan-3-ol FORMUL 0VP C31 H40 O4 RESIDUE 0VQ 60 CONECT C10 4 C5 C11 H1 H2 CONECT C1 3 C2 C6 H3 CONECT C2 3 C1 C3 C52 CONECT C3 3 C2 C4 C48 CONECT C4 3 C3 C5 H4 CONECT C6 3 C1 C5 H5 CONECT C5 3 C10 C4 C6 CONECT C26 3 C27 C34 C18 CONECT C27 4 C26 C28 H6 H7 CONECT C28 4 C27 H8 H9 H10 CONECT C34 3 C26 C35 H11 CONECT C35 3 C34 C37 H12 CONECT C37 3 C35 C38 H13 CONECT C38 4 C37 O39 C40 C44 CONECT O39 2 C38 H14 CONECT C40 4 C38 F41 F42 F43 CONECT F41 1 C40 CONECT F42 1 C40 CONECT F43 1 C40 CONECT C44 4 C38 F45 F46 F47 CONECT F45 1 C44 CONECT F46 1 C44 CONECT F47 1 C44 CONECT C14 3 C17 C21 C11 CONECT C17 3 C14 C18 H15 CONECT C18 3 C26 C17 C19 CONECT C19 3 C18 C20 H16 CONECT C20 3 C19 C21 H17 CONECT C21 3 C14 C20 H18 CONECT C11 4 C10 C14 H19 H20 CONECT C48 4 C3 O49 H21 H22 CONECT O49 2 C48 H23 CONECT C52 4 C2 O53 H24 H25 CONECT O53 2 C52 H26 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C34 CONECT H12 1 C35 CONECT H13 1 C37 CONECT H14 1 O39 CONECT H15 1 C17 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C48 CONECT H22 1 C48 CONECT H23 1 O49 CONECT H24 1 C52 CONECT H25 1 C52 CONECT H26 1 O53 END HET 0VQ 60 HETNAM 0VQ (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phe HETNAM 2 0VQ nyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2 HETNAM 3 0VQ -ol FORMUL 0VQ C25 H26 F6 O3 RESIDUE 0VR 41 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H1 CONECT O3P 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' H6 CONECT C3' 4 C4' O3' C2' H7 CONECT O3' 2 C3' H8 CONECT C2' 4 C3' O2' C1' H9 CONECT O2' 2 C2' H10 CONECT C1' 4 C2' NH H11 H12 CONECT NH 3 C1' C2 H13 CONECT C1 3 C2 C6 C7 CONECT C2 3 NH C1 C3 CONECT C3 3 C2 C4 H14 CONECT C4 3 C3 C5 H15 CONECT C5 3 C4 C6 H16 CONECT C6 3 C1 C5 H17 CONECT C7 3 C1 O71 O72 CONECT O71 2 C7 H18 CONECT O72 1 C7 CONECT H1 1 O2P CONECT H2 1 O3P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 O4' CONECT H7 1 C3' CONECT H8 1 O3' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H11 1 C1' CONECT H12 1 C1' CONECT H13 1 NH CONECT H14 1 C3 CONECT H15 1 C4 CONECT H16 1 C5 CONECT H17 1 C6 CONECT H18 1 O71 END HET 0VR 41 HETSYN 0VR 1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribi HETSYN 2 0VR tol HETNAM 0VR 1-(O-carboxy-phenylamino)-1-deoxy-D-ribulose-5-phosphat HETNAM 2 0VR e FORMUL 0VR C12 H18 N1 O9 P1 RESIDUE 0VS 56 CONECT C13 4 C12 C14 H1 H2 CONECT C15 3 C14 O16 O17 CONECT C20 3 C09 N21 O26 CONECT C22 4 N21 C23 H3 H4 CONECT C28 4 C27 H5 H6 H7 CONECT O01 1 C02 CONECT C02 3 O01 C03 C27 CONECT C03 3 C02 C04 C33 CONECT C04 3 C03 C05 C30 CONECT C05 3 C04 C06 O29 CONECT C06 3 C05 S07 C27 CONECT S07 2 C06 C08 CONECT C08 4 S07 C09 H8 H9 CONECT C09 4 C20 C08 N10 H10 CONECT N10 3 C09 C11 H11 CONECT C11 3 N10 C12 O19 CONECT C12 4 C13 C11 H12 H13 CONECT C14 4 C13 C15 N18 H14 CONECT O16 2 C15 H15 CONECT O17 1 C15 CONECT N18 3 C14 H16 H17 CONECT O19 1 C11 CONECT N21 3 C20 C22 H19 CONECT C23 3 C22 O24 O25 CONECT O24 2 C23 H20 CONECT O25 1 C23 CONECT O26 1 C20 CONECT C27 3 C28 C02 C06 CONECT O29 1 C05 CONECT C30 3 C04 C31 H21 CONECT C31 3 C30 C32 H22 CONECT C32 3 C31 C33 H23 CONECT C33 3 C03 C32 H24 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C22 CONECT H4 1 C22 CONECT H5 1 C28 CONECT H6 1 C28 CONECT H7 1 C28 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C09 CONECT H11 1 N10 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H15 1 O16 CONECT H16 1 N18 CONECT H17 1 N18 CONECT H19 1 N21 CONECT H20 1 O24 CONECT H21 1 C30 CONECT H22 1 C31 CONECT H23 1 C32 CONECT H24 1 C33 END HET 0VS 56 HETNAM 0VS L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronapht HETNAM 2 0VS halen-2-yl)-L-cysteinylglycine FORMUL 0VS C21 H23 N3 O8 S1 RESIDUE 0VT 23 CONECT C4 4 C5 C3 H42 H41 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C8 O9 CONECT C7 4 C2 H73 H72 H71 CONECT C8 4 C6 H83 H82 H81 CONECT C1 4 C2 H11 H13 H12 CONECT C2 3 C7 C1 C3 CONECT C3 3 C4 C2 H31 CONECT O9 1 C6 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H73 1 C7 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H83 1 C8 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H11 1 C1 CONECT H13 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 END HET 0VT 23 HETSYN 0VT 6-methyl-5-hepten-2-one HETNAM 0VT 6-methylhept-5-en-2-one FORMUL 0VT C8 H14 O1 RESIDUE 0VU 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 N1 O1 CONECT N1 3 C7 C8 C12 CONECT N2 2 C15 C16 CONECT N3 2 C13 C16 CONECT N4 3 C16 C17 H5 CONECT C8 4 N1 C9 H6 H7 CONECT O1 1 C7 CONECT C9 4 C8 C10 H8 H9 CONECT C10 4 C9 C11 H10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 N1 C11 H14 H15 CONECT C13 3 C3 N3 C14 CONECT C14 3 C13 C15 H16 CONECT C15 3 N2 C14 H17 CONECT C16 3 N2 N3 N4 CONECT C17 3 N4 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S1 CONECT C21 3 C20 C22 H20 CONECT C22 3 C17 C21 H21 CONECT S1 4 C20 O2 O3 N5 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N5 3 S1 H22 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 N4 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 N5 CONECT H23 1 N5 END HET 0VU 54 HETNAM 0VU 4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl} HETNAM 2 0VU amino)benzenesulfonamide FORMUL 0VU C22 H23 N5 O3 S1 RESIDUE 0VV 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C8 4 C5 N9 H4 H5 CONECT C10 3 N7 N9 N11 CONECT C4 3 C3 C5 N7 CONECT C5 3 C8 C4 C6 CONECT C6 3 C1 C5 H6 CONECT N7 3 C10 C4 H7 CONECT N9 3 C8 C10 H11 CONECT N11 2 C10 S12 CONECT S12 4 N11 N13 O14 O15 CONECT N13 3 S12 H9 H10 CONECT O14 1 S12 CONECT O15 1 S12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H9 1 N13 CONECT H10 1 N13 CONECT H11 1 N9 END HET 0VV 25 HETNAM 0VV N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric di HETNAM 2 0VV amide FORMUL 0VV C8 H10 N4 O2 S1 RESIDUE 0VW 21 CONECT C1 3 N2 N3 N7 CONECT N2 2 C1 S8 CONECT N3 3 C1 C4 H1 CONECT C4 4 N3 C5 H2 H3 CONECT C5 4 C4 C6 H4 H5 CONECT C6 4 C5 N7 H6 H7 CONECT N7 3 C1 C6 H8 CONECT S8 4 N2 N9 O10 O11 CONECT N9 3 S8 H9 H10 CONECT O10 1 S8 CONECT O11 1 S8 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 N7 CONECT H9 1 N9 CONECT H10 1 N9 CONECT H1 1 N3 END HET 0VW 21 HETNAM 0VW N-(tetrahydropyrimidin-2(1H)-ylidene)sulfuric diamide FORMUL 0VW C4 H10 N4 O2 S1 RESIDUE 0VX 17 CONECT C2 3 O4 N1 N3 CONECT O4 2 C2 C6 CONECT N1 3 C2 C5 H1 CONECT N3 2 C2 S7 CONECT C5 4 N1 C6 H2 H3 CONECT C6 4 O4 C5 H4 H5 CONECT S7 4 N3 N8 O9 O10 CONECT N8 3 S7 H6 H7 CONECT O9 1 S7 CONECT O10 1 S7 CONECT H1 1 N1 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 N8 CONECT H7 1 N8 END HET 0VX 17 HETNAM 0VX N-[(2Z)-1,3-oxazolidin-2-ylidene]sulfuric diamide FORMUL 0VX C3 H7 N3 O3 S1 RESIDUE 0VY 24 CONECT C2 3 N1 N3 N4 CONECT C7 4 C8 C6 H1 H9 CONECT C8 4 C7 N1 H2 H10 CONECT N1 3 C2 C8 C5 CONECT N3 2 C2 S9 CONECT N4 3 C2 H4 H3 CONECT C5 4 N1 C6 H5 H11 CONECT C6 4 C7 C5 H6 H12 CONECT S9 4 N3 N10 O11 O12 CONECT N10 3 S9 H7 H8 CONECT O11 1 S9 CONECT O12 1 S9 CONECT H1 1 C7 CONECT H2 1 C8 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 N10 CONECT H8 1 N10 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H3 1 N4 CONECT H11 1 C5 CONECT H12 1 C6 END HET 0VY 24 HETNAM 0VY N'-sulfamoylpyrrolidine-1-carboximidamide FORMUL 0VY C5 H12 N4 O2 S1 RESIDUE 0VZ 26 CONECT C2 3 S1 N3 N4 CONECT C11 3 C5 O12 O13 CONECT C14 4 C15 O13 H1 H2 CONECT C15 4 C14 H3 H4 H5 CONECT S1 2 C2 C6 CONECT N3 2 C2 S7 CONECT N4 3 C2 C5 H6 CONECT C5 4 C11 N4 C6 H7 CONECT C6 4 S1 C5 H8 H9 CONECT S7 4 N3 N8 O9 O10 CONECT N8 3 S7 H10 H11 CONECT O9 1 S7 CONECT O10 1 S7 CONECT O12 1 C11 CONECT O13 2 C11 C14 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 N4 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 N8 CONECT H11 1 N8 END HET 0VZ 26 HETNAM 0VZ ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-car HETNAM 2 0VZ boxylate FORMUL 0VZ C6 H11 N3 O4 S2 RESIDUE 0W0 69 CONECT C 3 CA O H1 CONECT CA 4 C N C23 H2 CONECT N 3 CA C24 H3 CONECT O 1 C CONECT C2 3 C1 C3 H4 CONECT C21 3 C35 S20 H5 CONECT C1 3 C2 C6 N5 CONECT C35 3 C21 C26 N18 CONECT C3 3 C2 C14 O4 CONECT C19 3 N18 N36 S20 CONECT C11 3 C6 C10 H6 CONECT C8 3 C9 N7 H7 CONECT C6 3 C1 C11 N7 CONECT C9 3 C8 C10 O13 CONECT C10 3 C11 C9 O12 CONECT C26 3 C35 C24 N27 CONECT C14 3 C3 N15 O16 CONECT C24 3 N C26 O25 CONECT C30 3 C29 O34 O33 CONECT C31 4 C29 H8 H9 H10 CONECT C32 4 C29 H11 H12 H13 CONECT C37 4 C23 N15 H14 H15 CONECT C23 4 CA C37 N22 H16 CONECT C29 4 C30 C31 C32 O28 CONECT N5 2 C1 O4 CONECT N18 2 C35 C19 CONECT N27 2 C26 O28 CONECT N7 3 C8 C6 O17 CONECT N36 3 C19 H17 H18 CONECT N15 3 C14 C37 H19 CONECT N22 3 C23 S38 H20 CONECT O34 2 C30 H21 CONECT O41 2 S38 H24 CONECT O12 1 C10 CONECT O16 1 C14 CONECT O25 1 C24 CONECT O33 1 C30 CONECT O39 1 S38 CONECT O40 1 S38 CONECT O4 2 C3 N5 CONECT O13 2 C9 H22 CONECT O17 2 N7 H23 CONECT O28 2 C29 N27 CONECT S20 2 C21 C19 CONECT S38 4 N22 O41 O39 O40 CONECT H1 1 C CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 C2 CONECT H5 1 C21 CONECT H6 1 C11 CONECT H7 1 C8 CONECT H8 1 C31 CONECT H9 1 C31 CONECT H10 1 C31 CONECT H11 1 C32 CONECT H12 1 C32 CONECT H13 1 C32 CONECT H14 1 C37 CONECT H15 1 C37 CONECT H16 1 C23 CONECT H17 1 N36 CONECT H18 1 N36 CONECT H19 1 N15 CONECT H20 1 N22 CONECT H21 1 O34 CONECT H22 1 O13 CONECT H23 1 O17 CONECT H24 1 O41 END HET 0W0 69 HETNAM 0W0 (4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihyd HETNAM 2 0W0 roxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5- HETNAM 3 0W0 formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2 HETNAM 4 0W0 ,6,9-triazadodec-8-en-12-oic acid FORMUL 0W0 C22 H24 N8 O13 S2 RESIDUE 0W1 21 CONECT OAC 1 CAH CONECT CAH 3 OAC OAD CAJ CONECT OAD 2 CAH H1 CONECT CAJ 3 CAH CAE SAG CONECT CAE 3 CAJ CAK H2 CONECT SAG 2 CAJ CAL CONECT CAL 3 SAG CAK NAM CONECT CAK 3 CAE CAL CAI CONECT CAI 3 CAK CAA NAF CONECT CAA 4 CAI H3 H4 H5 CONECT NAF 2 CAI NAM CONECT NAM 3 CAL NAF CAB CONECT CAB 4 NAM H6 H7 H8 CONECT H1 1 OAD CONECT H2 1 CAE CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB END HET 0W1 21 HETNAM 0W1 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid FORMUL 0W1 C8 H8 N2 O2 S1 RESIDUE 0W2 71 CONECT C5 4 N3 C4 C66 H1 CONECT C6 3 N3 N4 O1 CONECT N1 3 C11 N2 C1 CONECT C2 4 C1 C3 H2 H3 CONECT N3 3 C5 C6 H4 CONECT C4 3 C5 O2 N2 CONECT C11 3 N1 C12 C16 CONECT C12 3 C11 C13 F1 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C15 H6 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C31 4 N4 C36 C32 H9 CONECT N4 3 C6 C31 H10 CONECT O1 1 C6 CONECT C66 4 C5 H11 H12 H13 CONECT O2 1 C4 CONECT N2 3 N1 C4 C3 CONECT F1 1 C12 CONECT C1 4 N1 C2 C21 H14 CONECT C21 3 C1 C26 C22 CONECT C26 3 C21 C25 H15 CONECT C25 3 C26 C24 H16 CONECT C24 3 C25 C23 H17 CONECT C23 3 C24 C22 H18 CONECT C22 3 C21 C23 CL1 CONECT CL1 1 C22 CONECT C3 4 C2 N2 H19 H20 CONECT C36 4 C31 C37 C35 H21 CONECT C37 4 C36 C38 H22 H23 CONECT C38 4 C37 C40 C39 H24 CONECT C40 4 C38 C32 H25 H26 CONECT C32 4 C31 C40 C33 H27 CONECT C33 4 C32 C34 H28 H29 CONECT C34 4 C33 C39 C35 H30 CONECT C39 4 C38 C34 H31 H32 CONECT C35 4 C36 C34 H33 H34 CONECT H1 1 C5 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 N3 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C31 CONECT H10 1 N4 CONECT H11 1 C66 CONECT H12 1 C66 CONECT H13 1 C66 CONECT H14 1 C1 CONECT H15 1 C26 CONECT H16 1 C25 CONECT H17 1 C24 CONECT H18 1 C23 CONECT H19 1 C3 CONECT H20 1 C3 CONECT H21 1 C36 CONECT H22 1 C37 CONECT H23 1 C37 CONECT H24 1 C38 CONECT H25 1 C40 CONECT H26 1 C40 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C34 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C35 CONECT H34 1 C35 END HET 0W2 71 HETNAM 0W2 1-{(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(2-fluorophenyl)py HETNAM 2 0W2 razolidin-1-yl]-1-oxopropan-2-yl}-3-[(1R,3S,5R,7R)-tric HETNAM 3 0W2 yclo[3.3.1.1~3,7~]dec-2-yl]urea FORMUL 0W2 C29 H34 Cl1 F1 N4 O2 RESIDUE 0W3 122 CONECT O0 2 C2 C4 CONECT O1 2 C3 C5 CONECT C2 4 O0 C3 C6 H2 CONECT O2 2 C11 HO2 CONECT C3 4 O1 C2 C7 C10 CONECT O3 2 C14 HO3 CONECT C4 4 O0 C8 C11 C13 CONECT O4 2 C17 HO4 CONECT C5 4 O1 C9 C12 H5 CONECT O5 1 C26 CONECT C6 4 C2 C8 H6 H6A CONECT O6 1 C27 CONECT C7 4 C3 C9 H7 H7A CONECT O7 1 C42 CONECT C8 4 C4 C6 H8 H8A CONECT O8 2 C42 HO8 CONECT C9 4 C5 C7 H9 H9A CONECT C10 4 C3 H10 H10A H10B CONECT C11 4 O2 C4 C15 H11 CONECT C12 4 C5 C14 H12 H12A CONECT C13 4 C4 H13 H13A H13B CONECT C14 4 O3 C12 C16 H14 CONECT C15 4 C11 H15 H15A H15B CONECT C16 4 C14 C17 C18 H16 CONECT C17 4 O4 C16 C19 H17 CONECT C18 4 C16 H18 H18A H18B CONECT C19 4 C17 C20 C21 H19 CONECT C20 3 C19 C22 H20 CONECT C21 4 C19 H21 H21A H21B CONECT C22 3 C20 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C28 C33 H24 CONECT C25 4 C26 C28 C34 H25 CONECT C26 3 O5 C25 C30 CONECT C27 3 O6 C29 C30 CONECT C28 4 C24 C25 H28 H28A CONECT C29 4 C27 C31 C36 H29 CONECT C30 4 C26 C27 H30 H30A CONECT C31 4 C29 C32 H31 H31A CONECT C32 4 C31 C35 C38 H32 CONECT C33 4 C24 H33 H33A H33B CONECT C34 4 C25 H34 H34A H34B CONECT C35 4 C32 C37 H35 H35A CONECT C36 4 C29 H36 H36A H36B CONECT C37 4 C35 C39 C40 H37 CONECT C38 4 C32 H38 H38A H38B CONECT C39 4 C37 C41 H39 H39A CONECT C40 4 C37 H40 H40A H40B CONECT C41 4 C39 C42 H41 H41A CONECT C42 3 O7 O8 C41 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 END HET 0W3 122 HETSYN 0W3 Ionomycin HETNAM 0W3 (4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy- HETNAM 2 0W3 22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimet HETNAM 3 0W3 hyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-hepta HETNAM 4 0W3 methyl-9,11-dioxodocos-16-enoic acid FORMUL 0W3 C41 H72 O9 RESIDUE 0W5 37 CONECT O1 1 C2 CONECT C2 3 O1 C27 OXT CONECT C27 3 C2 C28 H28 CONECT C28 3 C27 C29 H29 CONECT C29 3 C28 C30 H30 CONECT C30 3 C29 C31 H31 CONECT C31 4 C30 C32 H32 H33 CONECT C32 4 C31 C33 H34 H35 CONECT C33 4 C32 C34 H36 H37 CONECT C34 4 C33 C35 H38 H39 CONECT C35 4 C34 C36 H40 H41 CONECT C36 4 C35 C37 C38 H42 CONECT C37 4 C36 H43 H44 H45 CONECT C38 4 C36 H46 H47 H48 CONECT H28 1 C27 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 C30 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H34 1 C32 CONECT H35 1 C32 CONECT H36 1 C33 CONECT H37 1 C33 CONECT H38 1 C34 CONECT H39 1 C34 CONECT H40 1 C35 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C37 CONECT H44 1 C37 CONECT H45 1 C37 CONECT H46 1 C38 CONECT H47 1 C38 CONECT H48 1 C38 CONECT OXT 2 C2 HXT CONECT HXT 1 OXT END HET 0W5 37 HETNAM 0W5 (2E,4E)-11-methyldodeca-2,4-dienoic acid FORMUL 0W5 C13 H22 O2 RESIDUE 0W6 19 CONECT N14 3 C15 H10 H2 CONECT C15 4 N14 C16 C17 H11 CONECT C16 4 C15 H12 H13 H14 CONECT C17 4 C15 C18 H15 H16 CONECT C18 4 C17 C19 H17 H18 CONECT C19 3 C18 O20 OXT CONECT O20 1 C19 CONECT H10 1 N14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C18 CONECT OXT 2 C19 HXT CONECT HXT 1 OXT CONECT H2 1 N14 END HET 0W6 19 HETSYN 0W6 (2E,4S)-4-aminopent-2-enoic acid, Bound form HETNAM 0W6 (4S)-4-aminopentanoic acid FORMUL 0W6 C5 H11 N1 O2 RESIDUE 0W7 41 CONECT O17 1 C14 CONECT C14 3 O17 N15 C13 CONECT N15 3 C14 C16 H1 CONECT C16 3 N15 C19 C23 CONECT C19 3 C16 C20 H2 CONECT C20 3 C19 C21 H3 CONECT C23 3 C16 C22 H4 CONECT C22 3 C23 C21 H5 CONECT C21 3 C20 C22 H6 CONECT C13 4 C14 C2 H7 H8 CONECT C2 3 C13 N3 N1 CONECT N3 3 C2 C4 H9 CONECT C4 3 N3 O18 C5 CONECT O18 1 C4 CONECT C5 3 C4 C6 H10 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N7 CONECT N7 3 C6 C8 C12 CONECT C8 4 N7 C9 H11 H12 CONECT C12 4 N7 C11 H13 H14 CONECT C11 4 C12 O10 H15 H16 CONECT O10 2 C11 C9 CONECT C9 4 C8 O10 H17 H18 CONECT H1 1 N15 CONECT H2 1 C19 CONECT H3 1 C20 CONECT H4 1 C23 CONECT H5 1 C22 CONECT H6 1 C21 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 N3 CONECT H10 1 C5 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C9 CONECT H18 1 C9 END HET 0W7 41 HETNAM 0W7 2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]- HETNAM 2 0W7 N-phenylacetamide FORMUL 0W7 C16 H18 N4 O3 RESIDUE 0W8 22 CONECT O 1 C8 CONECT C8 3 O N N1 CONECT N 3 C8 C1 C2 CONECT C1 4 N C H3 H4 CONECT C 4 C1 H2 H H1 CONECT N1 3 C8 C7 H9 CONECT C7 3 N1 C2 C6 CONECT C2 3 N C7 C3 CONECT C6 3 C7 C5 H5 CONECT C5 3 C6 C4 H6 CONECT C4 3 C5 C3 H7 CONECT C3 3 C2 C4 H8 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H2 1 C CONECT H 1 C CONECT H1 1 C CONECT H9 1 N1 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C3 END HET 0W8 22 HETNAM 0W8 1-ethyl-1,3-dihydro-2H-benzimidazol-2-one FORMUL 0W8 C9 H10 N2 O1 RESIDUE 0WA 30 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C7 F6 CONECT C7 3 C5 C8 H2 CONECT C8 3 C7 C2 N9 CONECT C10 3 N9 N11 S14 CONECT C13 3 C12 S14 H3 CONECT C15 3 C20 C12 C16 CONECT C17 3 C16 N18 H4 CONECT C20 3 C15 C19 H5 CONECT O1 2 C2 H6 CONECT C2 3 C8 O1 C3 CONECT C3 3 C4 C2 H7 CONECT F6 1 C5 CONECT N9 3 C8 C10 H8 CONECT N11 2 C10 C12 CONECT C12 3 C13 C15 N11 CONECT S14 2 C10 C13 CONECT C16 3 C15 C17 H9 CONECT N18 2 C17 C19 CONECT C19 3 C20 N18 H10 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C13 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 O1 CONECT H7 1 C3 CONECT H8 1 N9 CONECT H9 1 C16 CONECT H10 1 C19 END HET 0WA 30 HETNAM 0WA 4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}ph HETNAM 2 0WA enol FORMUL 0WA C14 H10 F1 N3 O1 S1 RESIDUE 0WB 32 CONECT C7 3 C5 C8 H1 CONECT C2 3 O1 C3 C8 CONECT C10 3 N9 N11 S14 CONECT C4 3 C3 C5 H2 CONECT O1 2 C2 H3 CONECT C3 3 C2 C4 H4 CONECT C5 3 C7 C4 F6 CONECT F6 1 C5 CONECT C8 3 C7 C2 N9 CONECT N9 3 C10 C8 H5 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 C15 CONECT C13 3 C12 S14 H6 CONECT S14 2 C10 C13 CONECT C15 3 C12 C16 C20 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 H8 CONECT C19 3 C18 C20 H9 CONECT C20 3 C15 C19 H10 CONECT C21 2 C17 N22 CONECT N22 1 C21 CONECT H1 1 C7 CONECT H2 1 C4 CONECT H3 1 O1 CONECT H4 1 C3 CONECT H5 1 N9 CONECT H6 1 C13 CONECT H7 1 C16 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C20 END HET 0WB 32 HETNAM 0WB 3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl HETNAM 2 0WB }benzonitrile FORMUL 0WB C16 H10 F1 N3 O1 S1 RESIDUE 0WC 43 CONECT C4 2 C5 C2 CONECT C5 2 C4 C6 CONECT C6 3 C5 C7 C14 CONECT C7 3 C6 C8 H1 CONECT C8 3 C7 C9 H2 CONECT C10 4 C9 C11 H3 H4 CONECT N12 3 C13 C15 C11 CONECT C13 3 N12 C9 C14 CONECT C15 3 N12 C21 N16 CONECT C17 3 N16 N18 N19 CONECT C20 3 C21 N19 H5 CONECT C21 3 C15 C20 CL CONECT C26 3 C25 S27 H6 CONECT C1 4 C2 H7 H8 H9 CONECT C2 4 C4 C1 O3 C23 CONECT O3 2 C2 H10 CONECT C9 3 C8 C10 C13 CONECT C11 4 C10 N12 H11 H12 CONECT C14 3 C6 C13 H13 CONECT N16 2 C15 C17 CONECT N18 3 C17 H14 H15 CONECT N19 2 C17 C20 CONECT CL 1 C21 CONECT C23 3 C2 N24 S27 CONECT N24 2 C23 C25 CONECT C25 3 C26 N24 H16 CONECT S27 2 C26 C23 CONECT H1 1 C7 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C20 CONECT H6 1 C26 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 O3 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C14 CONECT H14 1 N18 CONECT H15 1 N18 CONECT H16 1 C25 END HET 0WC 43 HETNAM 0WC (2R)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro- HETNAM 2 0WC 1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol FORMUL 0WC C19 H16 Cl1 N5 O1 S1 RESIDUE 0WD 78 CONECT O7N 1 C7N CONECT C7N 3 O7N N7N C3N CONECT N7N 3 C7N H1 H2 CONECT C3N 3 C7N C2N C4N CONECT C2N 3 C3N N1N H3 CONECT C4N 4 C3N C5N H4 H30 CONECT C5N 3 C4N C6N H5 CONECT C6N 3 C5N N1N H6 CONECT N1N 3 C2N C6N C1M CONECT C1M 4 N1N C2M O4M H7 CONECT C2M 4 C1M O2M C3M H8 CONECT O2M 2 C2M H9 CONECT C3M 4 C2M O3M C4M H10 CONECT O3M 2 C3M H11 CONECT O4M 2 C1M C4M CONECT C4M 4 C3M O4M C5M H12 CONECT C5M 4 C4M O5M H13 H14 CONECT O5M 2 C5M PN CONECT PN 4 O5M O1N O2N O3P CONECT O1N 2 PN H15 CONECT O2N 1 PN CONECT O3P 2 PN PA CONECT PA 4 O3P O1A O2A O5B CONECT O1A 1 PA CONECT O2A 2 PA H16 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H17 H18 CONECT C4B 4 C5B C3B O4B H19 CONECT C3B 4 C4B O3B C2B H20 CONECT O3B 2 C3B P2' CONECT P2' 4 O3B OP2 OP1 OP3 CONECT OP2 2 P2' H21 CONECT OP1 2 P2' H22 CONECT OP3 1 P2' CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H23 CONECT C2B 4 C3B C1B O2B H24 CONECT O2B 2 C2B H25 CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H26 CONECT N1A 2 C2A C6A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H27 H28 CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H29 CONECT H1 1 N7N CONECT H2 1 N7N CONECT H3 1 C2N CONECT H4 1 C4N CONECT H5 1 C5N CONECT H6 1 C6N CONECT H7 1 C1M CONECT H8 1 C2M CONECT H9 1 O2M CONECT H10 1 C3M CONECT H11 1 O3M CONECT H12 1 C4M CONECT H13 1 C5M CONECT H14 1 C5M CONECT H15 1 O1N CONECT H16 1 O2A CONECT H17 1 C5B CONECT H18 1 C5B CONECT H19 1 C4B CONECT H20 1 C3B CONECT H21 1 OP2 CONECT H22 1 OP1 CONECT H23 1 C1B CONECT H24 1 C2B CONECT H25 1 O2B CONECT H26 1 C2A CONECT H27 1 N6A CONECT H28 1 N6A CONECT H29 1 C8A CONECT H30 1 C4N END HET 0WD 78 HETNAM 0WD [[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4 HETNAM 2 0WD -bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] HETNAM 3 0WD [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosp HETNAM 4 0WD honooxy-oxolan-2-yl]methyl hydrogen phosphate FORMUL 0WD C21 H30 N7 O17 P3 RESIDUE 0WE 51 CONECT O2 1 C1 CONECT C1 3 O2 C17 N3 CONECT C17 4 C1 C18 H1 H2 CONECT C18 4 C17 C19 H3 H4 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H5 CONECT C23 3 C24 C26 C22 CONECT C26 4 C23 C25 H6 H7 CONECT C25 4 C26 C37 H8 H9 CONECT C20 3 C19 N21 H10 CONECT N21 2 C20 C22 CONECT C22 3 C23 N21 N36 CONECT N36 3 C22 C37 H11 CONECT C37 3 C25 N36 O28 CONECT O28 1 C37 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 O10 C7 CONECT O10 2 C6 C9 CONECT C9 3 O10 C8 C14 CONECT C8 3 C9 C7 C11 CONECT C7 3 C6 C8 C38 CONECT C38 4 C7 H17 H18 H19 CONECT C14 3 C9 C13 H20 CONECT C13 3 C14 C12 H21 CONECT C12 3 C13 C11 H22 CONECT C11 3 C8 C12 H23 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C24 CONECT H6 1 C26 CONECT H7 1 C26 CONECT H8 1 C25 CONECT H9 1 C25 CONECT H10 1 C20 CONECT H11 1 N36 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C38 CONECT H18 1 C38 CONECT H19 1 C38 CONECT H20 1 C14 CONECT H21 1 C13 CONECT H22 1 C12 CONECT H23 1 C11 END HET 0WE 51 HETNAM 0WE N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-ox HETNAM 2 0WE o-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide FORMUL 0WE C22 H23 N3 O3 RESIDUE 0WF 53 CONECT C1 4 C2 H3 H4 H2 CONECT C2 4 C1 C3 N5 H5 CONECT C3 3 C2 N1 N4 CONECT N1 3 C3 C4 H1 CONECT C4 3 N1 O1 C5 CONECT O1 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 N2 H6 CONECT N2 2 C6 N3 CONECT N3 3 N2 C7 C8 CONECT C7 3 C5 N3 N4 CONECT N4 2 C3 C7 CONECT C8 4 N3 C9 C12 H7 CONECT C9 4 C8 C10 H8 H9 CONECT C10 4 C9 C11 H10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C8 C11 H15 H14 CONECT N5 3 C2 C13 C15 CONECT C13 4 N5 C14 H17 H16 CONECT C14 4 C13 C15 O2 H18 CONECT C15 4 N5 C14 H19 H20 CONECT O2 2 C14 C16 CONECT C16 3 O2 C17 C21 CONECT C17 3 C16 C18 H21 CONECT C18 3 C17 C19 H22 CONECT C19 3 C18 C20 H23 CONECT C20 3 C19 C21 H24 CONECT C21 3 C16 C20 H25 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H2 1 C1 CONECT H5 1 C2 CONECT H1 1 N1 CONECT H6 1 C6 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H15 1 C12 CONECT H14 1 C12 CONECT H17 1 C13 CONECT H16 1 C13 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C21 END HET 0WF 53 HETNAM 0WF 1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]- HETNAM 2 0WF 1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one FORMUL 0WF C21 H25 N5 O2 RESIDUE 0WG 40 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 C23 CONECT C3 3 N2 N4 C18 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 C7 CONECT N6 3 C5 H4 H5 CONECT C7 3 C5 C8 C10 CONECT C8 4 C7 N9 H6 H7 CONECT N9 3 C8 H8 H9 CONECT C10 3 C7 C11 C18 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C11 C15 BR1 CONECT BR1 1 C16 CONECT C18 3 C3 C10 C19 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C23 CONECT C22 4 N21 H15 H16 H17 CONECT C23 3 N2 N21 O24 CONECT O24 1 C23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N6 CONECT H5 1 N6 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N9 CONECT H9 1 N9 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C22 END HET 0WG 40 HETNAM 0WG 7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylp HETNAM 2 0WG yrido[2,3-d]pyrimidine-2,4(1H,3H)-dione FORMUL 0WG C16 H16 Br1 N5 O2 RESIDUE 0WH 53 CONECT C 3 N N01 C21 CONECT F 1 C20 CONECT N 2 C C23 CONECT O 1 C12 CONECT C01 4 N01 H01 H01A H01B CONECT F01 1 C20 CONECT N01 3 C C01 C02 CONECT C02 3 N01 C03 H02 CONECT F02 1 C20 CONECT N02 3 C07 C08 C12 CONECT C03 3 C02 C04 C21 CONECT N03 3 C22 HN03 HN0A CONECT C04 3 C03 C05 C11 CONECT N04 2 C22 C23 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 N02 C06 C10 CONECT C08 4 N02 C09 H08 H191 CONECT C09 4 C08 C10 H09 H20 CONECT C10 3 C07 C09 C11 CONECT C11 3 C04 C10 H11 CONECT C12 3 O N02 C13 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 4 F F01 F02 C18 CONECT C21 3 C C03 C22 CONECT C22 3 N03 N04 C21 CONECT C23 3 N N04 H23 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H191 1 C08 CONECT H20 1 C09 END HET 0WH 53 HETNAM 0WH 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl) HETNAM 2 0WH -2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)pheny HETNAM 3 0WH l]ethanone FORMUL 0WH C24 H20 F3 N5 O1 RESIDUE 0WK 28 CONECT C1 4 C2 O5 H1 H2 CONECT C2 4 C1 C3 O2 H3 CONECT C3 4 C2 C4 O3 H4 CONECT C4 4 C3 C5 O4 H5 CONECT C5 4 C4 C6 O5 H6 CONECT C6 4 C5 O6 H7 H8 CONECT O2 2 C2 H9 CONECT O3 2 C3 H10 CONECT O4 2 C4 H11 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H12 CONECT O3P 2 P H13 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 O2 CONECT H10 1 O3 CONECT H11 1 O4 CONECT H12 1 O2P CONECT H13 1 O3P END HET 0WK 28 HETNAM 0WK 1,5-anhydro-6-O-phosphono-D-glucitol FORMUL 0WK C6 H13 O8 P1 RESIDUE 0WL 50 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 N20 H2 CONECT C3 3 C1 N21 H3 CONECT C4 3 C5 N22 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 N23 N24 CONECT C7 3 C16 N20 N21 CONECT C8 3 C5 N25 O27 CONECT C9 3 C19 N23 N25 CONECT C10 4 C11 C12 H5 H6 CONECT C11 4 C10 C13 H7 H8 CONECT C12 4 C10 C17 H9 H10 CONECT C13 4 C11 C17 H11 H12 CONECT C14 4 C16 N26 H13 H14 CONECT C15 4 C16 N26 H15 H16 CONECT C16 4 C7 C14 C15 H17 CONECT C17 4 C12 C13 N24 H18 CONECT C18 4 C19 H19 H20 H21 CONECT C19 4 C9 C18 N26 H22 CONECT N20 2 C2 C7 CONECT N21 2 C3 C7 CONECT N22 2 C4 N24 CONECT N23 2 C6 C9 CONECT N24 3 C6 C17 N22 CONECT N25 3 C8 C9 H23 CONECT N26 3 C14 C15 C19 CONECT O27 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 N25 END HET 0WL 50 HETNAM 0WL 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-y HETNAM 2 0WL l]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one FORMUL 0WL C19 H23 N7 O1 RESIDUE 0WM 59 CONECT C1 3 N2 N3 H1 CONECT N2 2 C1 C4 CONECT N3 2 C1 C5 CONECT C4 3 N2 C6 N11 CONECT C5 3 N3 C6 C10 CONECT C6 3 C4 C5 C8 CONECT C7 3 C8 C9 N26 CONECT C8 3 C6 C7 H8 CONECT C9 3 C7 C10 O20 CONECT C10 3 C5 C9 H10 CONECT N11 3 C4 C16 HN11 CONECT C12 3 C13 C14 CL1 CONECT C13 3 C12 C15 F18 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 N11 C14 C17 CONECT C17 3 C15 C16 H17 CONECT F18 1 C13 CONECT CL1 1 C12 CONECT O20 2 C9 C21 CONECT C21 4 O20 C22 C25 H21 CONECT C22 4 C21 O23 H22 H22A CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H24 H24A CONECT C25 4 C21 C24 H25 H25A CONECT N26 3 C7 C27 HN26 CONECT C27 3 N26 C28 O29 CONECT C28 3 C27 C30 H28 CONECT O29 1 C27 CONECT C30 3 C28 C31 H30 CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 H33 H33A H33B CONECT C34 4 N32 H34 H34A H34B CONECT H1 1 C1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN26 1 N26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 0WM 59 HETSYN 0WM Afatinib HETNAM 0WM (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetr HETNAM 2 0WM ahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)b HETNAM 3 0WM ut-2-enamide FORMUL 0WM C24 H25 Cl1 F1 N5 O3 RESIDUE 0WN 61 CONECT C1 3 N2 N3 H1 CONECT N2 2 C1 C4 CONECT N3 2 C1 C5 CONECT C4 3 N2 C6 N11 CONECT C5 3 N3 C6 C10 CONECT C6 3 C4 C5 C8 CONECT C7 3 C8 C9 N26 CONECT C8 3 C6 C7 H2 CONECT C9 3 C7 C10 O20 CONECT C10 3 C5 C9 H3 CONECT N11 3 C4 C16 H4 CONECT C12 3 C13 C14 CL1 CONECT C13 3 C12 C15 F18 CONECT C14 3 C12 C16 H5 CONECT C15 3 C13 C17 H6 CONECT C16 3 N11 C14 C17 CONECT C17 3 C15 C16 H7 CONECT F18 1 C13 CONECT CL1 1 C12 CONECT O20 2 C9 C21 CONECT C21 4 O20 C22 C25 H8 CONECT C22 4 C21 O23 H9 H10 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H11 H12 CONECT C25 4 C21 C24 H13 H14 CONECT N26 3 C7 C27 H15 CONECT C27 3 N26 C28 O29 CONECT C28 4 C27 C30 H16 H17 CONECT O29 1 C27 CONECT C30 4 C28 C31 H18 H19 CONECT C31 4 C30 N32 H20 H21 CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 H23 H24 H25 CONECT C34 4 N32 H26 H27 H28 CONECT H1 1 C1 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 N11 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C17 CONECT H8 1 C21 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 N26 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C30 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C31 CONECT H23 1 C33 CONECT H24 1 C33 CONECT H25 1 C33 CONECT H26 1 C34 CONECT H27 1 C34 CONECT H28 1 C34 END HET 0WN 61 HETSYN 0WN Afatinib, bound form HETNAM 0WN N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydr HETNAM 2 0WN ofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butana HETNAM 3 0WN mide FORMUL 0WN C24 H27 Cl1 F1 N5 O3 RESIDUE 0WO 50 CONECT C 3 O CA OXT CONECT N 3 CA CAU HN CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA NAP SAR HB CONECT CAA 4 CAV HAA HAAA HAAB CONECT CAB 4 CBC HAB HABA HABB CONECT CAC 4 CBC HAC HACA HACB CONECT OAE 1 CAT CONECT OAF 1 CAU CONECT OAH 2 CAT HOAH CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CAL HAJ CONECT CAK 3 CAI CAM HAK CONECT CAL 3 CAJ CAW HAL CONECT CAM 3 CAK CAW HAM CONECT NAN 2 OAQ CAX CONECT NAP 3 CB CBB HNAP CONECT OAQ 2 NAN CAV CONECT SAR 2 CB CBC CONECT CAT 3 OAE OAH CBB CONECT CAU 3 N OAF CAY CONECT CAV 3 CAA OAQ CAY CONECT CAW 3 CAL CAM CAX CONECT CAX 3 NAN CAW CAY CONECT CAY 3 CAU CAV CAX CONECT CBB 4 NAP CAT CBC HBB CONECT CBC 4 CAB CAC SAR CBB CONECT OXT 1 C CONECT HN 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HNAP 1 NAP CONECT HBB 1 CBB END HET 0WO 50 HETSYN 0WO Oxacillin, hydroxylated form HETNAM 0WO (2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4 HETNAM 2 0WO -yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidin HETNAM 3 0WO e-4-carboxylic acid FORMUL 0WO C19 H21 N3 O6 S1 RESIDUE 0WP 56 CONECT C1 3 C2 O3 N12 CONECT C2 3 C1 C4 C8 CONECT O3 1 C1 CONECT C4 3 C2 C5 F10 CONECT C5 3 C4 C6 N11 CONECT C6 3 C5 C7 H1 CONECT C7 3 C6 C8 H2 CONECT C8 3 C2 C7 F9 CONECT F9 1 C8 CONECT F10 1 C4 CONECT N11 3 C5 C13 H3 CONECT N12 3 C1 C24 H4 CONECT C13 3 N11 C14 O15 CONECT C14 3 C13 C16 C20 CONECT O15 1 C13 CONECT C16 3 C14 C17 H5 CONECT C17 3 C16 C18 H6 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 C21 CONECT C20 3 C14 C19 H8 CONECT C21 4 C19 C22 C23 C33 CONECT C22 4 C21 H9 H10 H11 CONECT C23 4 C21 H12 H13 H14 CONECT C24 3 N12 C25 C29 CONECT C25 3 C24 C26 H15 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 N28 N32 CONECT N28 2 C27 C29 CONECT C29 3 C24 N28 H16 CONECT C30 3 C26 N31 O35 CONECT N31 3 C30 N32 H17 CONECT N32 2 C27 N31 CONECT C33 2 C21 N34 CONECT N34 1 C33 CONECT O35 2 C30 C36 CONECT C36 4 O35 H18 H19 H20 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 N11 CONECT H4 1 N12 CONECT H5 1 C16 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C25 CONECT H16 1 C29 CONECT H17 1 N31 CONECT H18 1 C36 CONECT H19 1 C36 CONECT H20 1 C36 END HET 0WP 56 HETNAM 0WP 3-{[3-(2-cyanopropan-2-yl)benzoyl]amino}-2,6-difluoro-N HETNAM 2 0WP -(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)benzamide FORMUL 0WP C25 H20 F2 N6 O3 RESIDUE 0WR 78 CONECT C1 4 C2 H1 H2 H3 CONECT N1 3 C6 C7 C9 CONECT O1 2 C17 C18 CONECT C2 4 C1 O2 C3 C4 CONECT N2 2 C10 C11 CONECT O2 2 C2 H5 CONECT C3 4 C2 H6 H7 H8 CONECT N3 3 C10 C12 C13 CONECT C4 4 C2 C5 C8 H9 CONECT N4 2 C12 C14 CONECT C5 4 C4 C6 H10 H11 CONECT N5 2 C14 C15 CONECT C6 4 N1 C5 H12 H13 CONECT N6 3 C15 C16 C19 CONECT C7 4 N1 C8 H14 H15 CONECT C8 4 C4 C7 H16 H17 CONECT C9 4 N1 C10 H18 H19 CONECT C10 3 N2 N3 C9 CONECT C11 3 N2 C12 C15 CONECT C12 3 N3 N4 C11 CONECT C13 4 N3 H20 H21 H22 CONECT C14 3 N4 N5 N7 CONECT C15 3 N5 N6 C11 CONECT C16 4 N6 C17 H23 H24 CONECT C17 4 O1 C16 H25 H26 CONECT C18 4 O1 C19 H27 H28 CONECT C19 4 N6 C18 H29 H30 CONECT N7 3 C14 C20 C26 CONECT C20 3 N7 C21 C25 CONECT C21 3 C20 C22 H31 CONECT C22 3 C21 C23 H32 CONECT C23 3 C22 C24 H33 CONECT C24 3 C23 C25 H34 CONECT C25 3 C20 C24 N8 CONECT N8 2 C25 C26 CONECT C26 3 N7 N8 N9 CONECT N9 3 C26 C27 C28 CONECT C27 4 N9 H35 H36 H37 CONECT C28 4 N9 H38 H39 H40 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 O2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C17 CONECT H26 1 C17 CONECT H27 1 C18 CONECT H28 1 C18 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H31 1 C21 CONECT H32 1 C22 CONECT H33 1 C23 CONECT H34 1 C24 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H38 1 C28 CONECT H39 1 C28 CONECT H40 1 C28 END HET 0WR 78 HETNAM 0WR 2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-met HETNAM 2 0WR hyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4 HETNAM 3 0WR -yl]propan-2-ol FORMUL 0WR C28 H39 N9 O2 RESIDUE 0WS 21 CONECT C5 3 C4 C1 H4 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C6 N CONECT C4 3 C5 N H3 CONECT C6 3 C3 C8 N1 CONECT O 2 C H1 CONECT C1 3 C5 C2 C CONECT O1 1 C CONECT C 3 O C1 O1 CONECT N 2 C3 C4 CONECT C8 3 C6 C7 H6 CONECT C7 3 C8 N2 H5 CONECT N2 3 C7 N1 H CONECT N1 2 C6 N2 CONECT H4 1 C5 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H1 1 O CONECT H6 1 C8 CONECT H5 1 C7 CONECT H 1 N2 END HET 0WS 21 HETNAM 0WS 2-(1H-pyrazol-3-yl)pyridine-4-carboxylic acid FORMUL 0WS C9 H7 N3 O2 RESIDUE 0WT 44 CONECT CL1 1 C4 CONECT C4 3 CL1 C5 C3 CONECT C5 3 C4 C10 N1 CONECT C10 4 C5 C11 H1 H2 CONECT C11 4 C10 H3 H4 H5 CONECT N1 3 C5 C2 H6 CONECT C3 3 C4 C6 C2 CONECT C6 3 C3 N13 N7 CONECT N13 3 C6 C17 C14 CONECT C17 4 N13 C16 H7 H8 CONECT C16 4 C17 C18 C15 H9 CONECT C18 4 C16 N19 C15 H10 CONECT N19 3 C18 H11 H12 CONECT C15 4 C16 C18 C14 H14 CONECT C14 4 N13 C15 H15 H16 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 O20 CONECT N9 2 C8 C2 CONECT C2 3 N1 C3 N9 CONECT O20 2 C8 C21 CONECT C21 3 O20 C26 C22 CONECT C26 3 C21 N25 H17 CONECT N25 2 C26 C24 CONECT C24 3 N25 N23 H18 CONECT N23 2 C24 C22 CONECT C22 3 C21 N23 H19 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 N1 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C16 CONECT H10 1 C18 CONECT H11 1 N19 CONECT H12 1 N19 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C26 CONECT H18 1 C24 CONECT H19 1 C22 END HET 0WT 44 HETNAM 0WT (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H HETNAM 2 0WT -pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan HETNAM 3 0WT -6-amine FORMUL 0WT C17 H18 Cl1 N7 O1 RESIDUE 0WU 25 CONECT C4 4 C5 C3 H1 H2 CONECT C5 4 C4 C6 C8 H3 CONECT C6 4 C5 C1 H4 H5 CONECT C7 4 C2 H6 H7 H8 CONECT C8 3 C5 C9 C10 CONECT C9 3 C8 H9 H10 CONECT C10 4 C8 H11 H12 H13 CONECT C3 3 C4 C2 H14 CONECT C1 3 C6 O1 C2 CONECT O1 1 C1 CONECT C2 3 C7 C3 C1 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C3 END HET 0WU 25 HETSYN 0WU S-carvone HETNAM 0WU (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one FORMUL 0WU C10 H14 O1 RESIDUE 0WV 23 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C1 H2 CONECT C7 4 C2 H3 H4 H5 CONECT C8 3 C5 C9 C10 CONECT C9 3 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C3 3 C4 C2 H11 CONECT C1 3 C6 O1 C2 CONECT O1 2 C1 H12 CONECT C2 3 C7 C3 C1 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C3 CONECT H12 1 O1 END HET 0WV 23 HETNAM 0WV 2-methyl-5-(prop-1-en-2-yl)phenol FORMUL 0WV C10 H12 O1 RESIDUE 0WW 59 CONECT C1 4 N1 C14 H1 H2 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N2 C8 CONECT N2 2 C5 C6 CONECT C6 3 N2 N3 H9 CONECT N3 3 C6 C7 H10 CONECT C7 3 N3 C8 O1 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 N5 CONECT C11 3 C4 C10 N4 CONECT N4 3 C11 C12 H12 CONECT C12 3 N4 N5 N6 CONECT N5 2 C10 C12 CONECT N6 3 C12 C13 H14 CONECT C13 4 N6 C23 H15 H16 CONECT O1 1 C7 CONECT C14 4 C1 C15 C19 H17 CONECT C15 4 C14 C16 H18 H19 CONECT C16 4 C15 C17 H20 H21 CONECT C17 4 C16 C18 H22 H23 CONECT C18 4 C17 C19 H24 H25 CONECT C19 4 C14 C18 H26 H27 CONECT S1 2 C20 C23 CONECT C20 3 S1 C21 H28 CONECT C21 3 C20 C22 H29 CONECT C22 3 C21 C23 H30 CONECT C23 3 C13 S1 C22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C6 CONECT H10 1 N3 CONECT H11 1 C9 CONECT H12 1 N4 CONECT H14 1 N6 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C19 CONECT H27 1 C19 CONECT H28 1 C20 CONECT H29 1 C21 CONECT H30 1 C22 END HET 0WW 59 HETNAM 0WW 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(thiophen-2-ylm HETNAM 2 0WW ethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8- HETNAM 3 0WW one FORMUL 0WW C23 H28 N6 O1 S1 RESIDUE 0WX 68 CONECT C2 3 O14 N3 C1 CONECT O14 1 C2 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 N5 H2 CONECT N5 2 C4 C6 CONECT C6 3 N5 C10 C1 CONECT C10 3 C6 C18 C9 CONECT C18 4 C10 C19 H3 H4 CONECT C19 4 C18 N20 H5 H26 CONECT N20 3 C19 C21 H27 CONECT C21 4 N20 C22 H6 H7 CONECT C22 4 C21 C27 C23 H8 CONECT C27 4 C22 C26 H9 H10 CONECT C26 4 C27 C25 H11 H12 CONECT C25 4 C26 C24 H13 H14 CONECT C24 4 C25 C23 H15 H16 CONECT C23 4 C22 C24 H17 H18 CONECT C9 3 C10 N11 C8 CONECT N11 3 C9 C12 H19 CONECT C12 3 N11 N16 N13 CONECT N16 3 C12 C17 H20 CONECT C17 4 N16 H21 H22 C3 CONECT N13 2 C12 C8 CONECT C8 3 C9 N13 C7 CONECT C7 3 C8 C1 H25 CONECT C1 3 C2 C6 C7 CONECT H1 1 N3 CONECT H2 1 C4 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C27 CONECT H10 1 C27 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 N11 CONECT H20 1 N16 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H25 1 C7 CONECT C3 4 C17 N1 H23 H24 CONECT N1 3 C3 C11 C16 CONECT C11 4 N1 C13 H28 H29 CONECT C13 4 C11 O1 H30 H31 CONECT O1 2 C13 C15 CONECT C15 4 O1 C16 H32 H33 CONECT C16 4 N1 C15 H34 H35 CONECT H26 1 C19 CONECT H27 1 N20 CONECT H23 1 C3 CONECT H24 1 C3 CONECT H28 1 C11 CONECT H29 1 C11 CONECT H30 1 C13 CONECT H31 1 C13 CONECT H32 1 C15 CONECT H33 1 C15 CONECT H34 1 C16 CONECT H35 1 C16 END HET 0WX 68 HETNAM 0WX 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4 HETNAM 2 0WX -yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazoli HETNAM 3 0WX n-8-one FORMUL 0WX C24 H35 N7 O2 RESIDUE 0WY 67 CONECT C1 4 N1 C14 H1 H2 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N2 C8 CONECT N2 2 C5 C6 CONECT C6 3 N2 N3 N7 CONECT N3 3 C6 C7 H9 CONECT C7 3 N3 C8 O1 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 H10 CONECT C10 3 C9 C11 N5 CONECT C11 3 C4 C10 N4 CONECT N4 3 C11 C12 H11 CONECT C12 3 N4 N5 N6 CONECT N5 2 C10 C12 CONECT N6 3 C12 C13 H13 CONECT C13 4 N6 C20 H14 H15 CONECT O1 1 C7 CONECT C14 4 C1 C15 C19 H16 CONECT C15 4 C14 C16 H17 H18 CONECT C16 4 C15 C17 H19 H20 CONECT C17 4 C16 C18 H21 H22 CONECT C18 4 C17 C19 H23 H24 CONECT C19 4 C14 C18 H25 H26 CONECT N7 3 C6 H27 H28 CONECT C20 4 C13 C21 H29 H30 CONECT C21 3 C20 C23 C25 CONECT C22 3 C23 C24 H31 CONECT C23 3 C21 C22 H32 CONECT C24 3 C22 C26 H33 CONECT C25 3 C21 C26 H34 CONECT C26 3 C24 C25 H35 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 N3 CONECT H10 1 C9 CONECT H11 1 N4 CONECT H13 1 N6 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 N7 CONECT H28 1 N7 CONECT H29 1 C20 CONECT H30 1 C20 CONECT H31 1 C22 CONECT H32 1 C23 CONECT H33 1 C24 CONECT H34 1 C25 CONECT H35 1 C26 END HET 0WY 67 HETNAM 0WY 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phen HETNAM 2 0WY ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin- HETNAM 3 0WY 8-one FORMUL 0WY C26 H33 N7 O1 RESIDUE 0WZ 31 CONECT C4 3 C3 C5 H1 CONECT C3 3 C4 N2 H2 CONECT N2 3 C3 N1 CE2 CONECT C5 3 C4 N1 H3 CONECT N1 2 N2 C5 CONECT N 3 CA H4 H5 CONECT CA 4 N CB C H7 CONECT CB 4 CA CG H8 H9 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H10 CONECT CE1 3 CD1 CZ H11 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ H12 CONECT CE2 3 N2 CZ CD2 CONECT CD2 3 CG CE2 H13 CONECT C 3 CA O1 OXT CONECT O1 1 C CONECT H1 1 C4 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 N CONECT H5 1 N CONECT H7 1 CA CONECT H8 1 CB CONECT H9 1 CB CONECT H10 1 CD1 CONECT H11 1 CE1 CONECT H12 1 OH CONECT H13 1 CD2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0WZ 31 HETNAM 0WZ 3-(1H-pyrazol-1-yl)-L-tyrosine FORMUL 0WZ C12 H13 N3 O3 RESIDUE 0X1 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C9 O28 CONECT C3 3 C8 C9 H3 CONECT C4 3 C7 N18 H4 CONECT C5 3 C7 C10 C13 CONECT C6 3 C1 C8 C14 CONECT C7 3 C4 C5 C17 CONECT C8 3 C3 C6 N20 CONECT C9 3 C2 C3 H9 CONECT C10 3 C5 C11 O24 CONECT C11 3 C10 C16 N18 CONECT C12 3 C15 N20 N37 CONECT C13 4 C5 N19 H113 H213 CONECT C14 3 C6 C15 H14 CONECT C15 3 C12 C14 N19 CONECT C16 4 C11 H116 H216 H316 CONECT C17 4 C7 O26 H117 H217 CONECT N18 2 C4 C11 CONECT N19 3 C13 C15 HN19 CONECT N20 3 C8 C12 C25 CONECT O21 2 P27 H21 CONECT O22 1 P27 CONECT O23 2 P27 H22 CONECT O24 2 C10 HO24 CONECT C25 3 N20 N35 O36 CONECT O26 2 C17 P27 CONECT P27 4 O21 O22 O23 O26 CONECT O28 2 C2 C29 CONECT C29 3 O28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT N35 3 C25 N37 HN35 CONECT O36 1 C25 CONECT N37 2 C12 N35 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H14 1 C14 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H316 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT HN19 1 N19 CONECT HO24 1 O24 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HN35 1 N35 CONECT H21 1 O21 CONECT H22 1 O23 END HET 0X1 59 HETNAM 0X1 (5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1, HETNAM 2 0X1 2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3 HETNAM 3 0X1 -yl)methyl dihydrogen phosphate FORMUL 0X1 C24 H22 N5 O7 P1 RESIDUE 0X2 26 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C5 C1 H1 CONECT C11 3 C12 N2 O2 CONECT C7 3 C4 N1 O1 CONECT C8 3 C9 C12 N1 CONECT C9 4 C8 C10 H2 H3 CONECT C10 3 C9 N2 H4 CONECT C12 3 C11 C8 H5 CONECT N1 3 C7 C8 H6 CONECT N2 2 C11 C10 CONECT C3 3 C4 CL2 C2 CONECT O2 1 C11 CONECT O1 1 C7 CONECT CL2 1 C3 CONECT C2 3 C3 C1 H7 CONECT CL1 1 C5 CONECT C1 3 C6 C2 H8 CONECT H1 1 C6 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 N1 CONECT H7 1 C2 CONECT H8 1 C1 END HET 0X2 26 HETNAM 0X2 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide FORMUL 0X2 C12 H8 Cl2 N2 O2 RESIDUE 0X3 27 CONECT CL1 1 CAH CONECT CAH 3 CL1 CAG CAI CONECT CAG 3 CAH CAO HAG CONECT CAI 3 CAH CAQ HAI CONECT CAQ 3 CAI FAR CAP CONECT FAR 1 CAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAG CAP NAN CONECT NAN 3 CAO CAM HNAN CONECT CAM 3 NAN CAL CAF CONECT CAL 3 CAM NAT CAK CONECT NAT 3 CAL OAS OAU CONECT OAS 1 NAT CONECT OAU 1 NAT CONECT CAF 3 CAM CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAK NAC CONECT CAK 3 CAL CAD NAJ CONECT NAC 2 CAD OAB CONECT OAB 2 NAC NAJ CONECT NAJ 2 CAK OAB CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAP 1 CAP CONECT HNAN 1 NAN CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 0X3 27 HETNAM 0X3 N-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol HETNAM 2 0X3 -5-amine FORMUL 0X3 C12 H6 Cl1 F1 N4 O3 RESIDUE 0X5 36 CONECT C4 3 C5 C8 C3 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C5 C1 H1 CONECT C11 3 C12 N10 C16 CONECT C8 3 C4 O9 N10 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 N14 H3 CONECT C3 3 C4 C2 CL2 CONECT C1 3 C6 C2 H4 CONECT C2 3 C3 C1 H5 CONECT CL1 1 C5 CONECT O9 1 C8 CONECT N10 3 C11 C8 H6 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 N17 CONECT C16 3 C11 C15 H7 CONECT N17 3 C15 C18 H8 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 C22 H9 CONECT C21 4 C20 C22 H10 H11 CONECT C22 4 C20 C21 H12 H13 CONECT CL2 1 C3 CONECT H1 1 C6 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 N10 CONECT H7 1 C16 CONECT H8 1 N17 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 END HET 0X5 36 HETNAM 0X5 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4 HETNAM 2 0X5 -yl}benzamide FORMUL 0X5 C16 H13 Cl2 N3 O2 RESIDUE 0X6 37 CONECT C4 3 C5 N3 N20 CONECT C14 3 C13 C15 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C1 N7 CONECT C11 3 C10 C12 CL2 CONECT C8 3 C10 N7 O9 CONECT C10 3 C11 C8 C15 CONECT C12 3 C11 C13 H3 CONECT C13 3 C14 C12 C17 CONECT N3 2 C4 C2 CONECT C1 3 C6 C2 H4 CONECT C2 3 N3 C1 H5 CONECT N7 3 C6 C8 H6 CONECT O9 1 C8 CONECT C15 3 C14 C10 CL1 CONECT CL1 1 C15 CONECT C17 2 C13 N18 CONECT N18 1 C17 CONECT CL2 1 C11 CONECT N20 3 C4 C21 H7 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 C25 H8 CONECT C24 4 C23 C25 H9 H10 CONECT C25 4 C23 C24 H11 H12 CONECT H1 1 C14 CONECT H2 1 C5 CONECT H3 1 C12 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 N7 CONECT H7 1 N20 CONECT H8 1 C23 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C25 CONECT H12 1 C25 END HET 0X6 37 HETNAM 0X6 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]p HETNAM 2 0X6 yridin-4-yl}benzamide FORMUL 0X6 C17 H12 Cl2 N4 O2 RESIDUE 0X9 31 CONECT O15 1 C14 CONECT C14 3 O15 O16 C13 CONECT O16 2 C14 H1 CONECT C13 4 C14 N17 C12 H2 CONECT N17 3 C13 S18 H3 CONECT S18 4 N17 O20 N19 O21 CONECT O20 1 S18 CONECT N19 3 S18 H4 H5 CONECT O21 1 S18 CONECT C12 4 C13 C11 H6 H7 CONECT C11 4 C12 C30 H8 H9 CONECT C30 4 C11 N13 H10 H11 CONECT N13 3 C30 C31 H12 CONECT C31 3 N13 N16 N15 CONECT N16 2 C31 H13 CONECT N15 3 C31 H15 H16 CONECT H1 1 O16 CONECT H2 1 C13 CONECT H3 1 N17 CONECT H4 1 N19 CONECT H5 1 N19 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C30 CONECT H11 1 C30 CONECT H12 1 N13 CONECT H13 1 N16 CONECT H15 1 N15 CONECT H16 1 N15 END HET 0X9 31 HETNAM 0X9 N~2~-sulfamoyl-L-arginine FORMUL 0X9 C6 H15 N5 O4 S1 RESIDUE 0XA 78 CONECT O21 1 C18 CONECT C18 3 O21 C3 N19 CONECT C3 3 C18 C2 C4 CONECT C2 3 C3 C1 H1 CONECT N19 3 C18 C20 H2 CONECT C20 4 N19 C22 C16 H3 CONECT C22 4 C20 O28 C23 H4 CONECT O28 2 C22 H5 CONECT C23 4 C22 N24 H6 H7 CONECT N24 3 C23 C25 H8 CONECT C25 4 N24 C27 C29 C26 CONECT C27 4 C25 H10 H11 H12 CONECT C29 3 C25 O33 N30 CONECT O33 2 C29 C32 CONECT C32 3 O33 C34 C31 CONECT C34 4 C32 C37 C36 C35 CONECT C37 4 C34 H13 H14 H15 CONECT C36 4 C34 H16 H17 H18 CONECT C35 4 C34 H19 H20 H21 CONECT C31 3 C32 N30 H22 CONECT N30 2 C29 C31 CONECT C26 4 C25 H23 H24 H25 CONECT C16 4 C20 O15 H26 H27 CONECT O15 2 C16 C14 CONECT C14 4 O15 C13 H28 H29 CONECT C13 3 C14 C12 H30 CONECT C12 3 C13 C11 H31 CONECT C11 4 C12 C10 H32 H33 CONECT C10 4 C11 C9 H34 H35 CONECT C9 4 C10 C8 H36 H37 CONECT C8 3 C9 O17 C5 CONECT O17 1 C8 CONECT C5 3 C8 C4 C6 CONECT C4 3 C3 C5 H38 CONECT C6 3 C5 C1 H39 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 H40 H41 H42 CONECT H1 1 C2 CONECT H2 1 N19 CONECT H3 1 C20 CONECT H4 1 C22 CONECT H5 1 O28 CONECT H6 1 C23 CONECT H7 1 C23 CONECT H8 1 N24 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C37 CONECT H14 1 C37 CONECT H15 1 C37 CONECT H16 1 C36 CONECT H17 1 C36 CONECT H18 1 C36 CONECT H19 1 C35 CONECT H20 1 C35 CONECT H21 1 C35 CONECT H22 1 C31 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C14 CONECT H29 1 C14 CONECT H30 1 C13 CONECT H31 1 C12 CONECT H32 1 C11 CONECT H33 1 C11 CONECT H34 1 C10 CONECT H35 1 C10 CONECT H36 1 C9 CONECT H37 1 C9 CONECT H38 1 C4 CONECT H39 1 C6 CONECT H40 1 C7 CONECT H41 1 C7 CONECT H42 1 C7 END HET 0XA 78 HETNAM 0XA (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)pro HETNAM 2 0XA pan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabi HETNAM 3 0XA cyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione FORMUL 0XA C29 H41 N3 O5 RESIDUE 0XB 27 CONECT CAH 3 CAG CAI HAH CONECT CAG 3 CAH CAO HAG CONECT CAI 3 CAH CAQ HAI CONECT CAQ 3 CAI FAR CAP CONECT FAR 1 CAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAG CAP NAN CONECT NAN 3 CAO CAM HNAN CONECT CAM 3 NAN CAL CAF CONECT CAL 3 CAM NAT CAK CONECT NAT 3 CAL OAS OAU CONECT OAS 1 NAT CONECT OAU 1 NAT CONECT CAF 3 CAM CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAK NAC CONECT CAK 3 CAL CAD NAJ CONECT NAC 2 CAD OAB CONECT OAB 2 NAC NAJ CONECT NAJ 2 CAK OAB CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAP 1 CAP CONECT HNAN 1 NAN CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 0XB 27 HETNAM 0XB N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine FORMUL 0XB C12 H7 F1 N4 O3 RESIDUE 0XC 22 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 3 C N CB CONECT N 2 CA H3 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG CE H10 H11 CONECT CE 4 CD NZ H12 H13 CONECT NZ 3 CE H14 H15 CONECT H1 1 O CONECT H3 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 CE CONECT H13 1 CE CONECT H14 1 NZ CONECT H15 1 NZ END HET 0XC 22 HETNAM 0XC (2E)-6-amino-2-iminohexanoic acid FORMUL 0XC C6 H12 N2 O2 RESIDUE 0XD 18 CONECT CE 4 SD H1 H2 H3 CONECT SD 2 CE CG CONECT CG 4 SD CB H4 H5 CONECT CB 4 CG CA H6 H7 CONECT CA 3 CB C N CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H9 CONECT N 2 CA H10 CONECT H1 1 CE CONECT H2 1 CE CONECT H3 1 CE CONECT H4 1 CG CONECT H5 1 CG CONECT H6 1 CB CONECT H7 1 CB CONECT H9 1 O CONECT H10 1 N END HET 0XD 18 HETNAM 0XD (2E)-2-imino-4-(methylsulfanyl)butanoic acid FORMUL 0XD C5 H9 N1 O2 S1 RESIDUE 0XE 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H5 CONECT C7 3 C5 C8 O12 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 O9 C10 CONECT O9 1 C9 CONECT O12 2 C7 C11 CONECT C11 3 O12 C10 C14 CONECT C10 3 C9 C11 C17 CONECT C17 3 C10 O17 C16 CONECT O17 2 C17 H8 CONECT C16 3 C17 O16 C15 CONECT O16 2 C16 H9 CONECT C14 3 C11 C15 H10 CONECT C15 3 C16 C14 O18 CONECT O18 2 C15 C18 CONECT C18 4 O18 O22 C19 H11 CONECT O22 2 C18 C22 CONECT C22 4 O22 C23 C21 H12 CONECT C23 3 C22 O24 O23 CONECT O24 1 C23 CONECT O23 2 C23 H13 CONECT C19 4 C18 O19 C20 H14 CONECT O19 2 C19 H15 CONECT C20 4 C19 O20 C21 H16 CONECT O20 2 C20 H17 CONECT C21 4 C22 C20 O21 H18 CONECT O21 2 C21 H19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C8 CONECT H8 1 O17 CONECT H9 1 O16 CONECT H10 1 C14 CONECT H11 1 C18 CONECT H12 1 C22 CONECT H13 1 O23 CONECT H14 1 C19 CONECT H15 1 O19 CONECT H16 1 C20 CONECT H17 1 O20 CONECT H18 1 C21 CONECT H19 1 O21 END HET 0XE 50 HETSYN 0XE Baicalin HETNAM 0XE 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glu HETNAM 2 0XE copyranosiduronic acid FORMUL 0XE C21 H18 O11 RESIDUE 0XF 51 CONECT N3 2 C1 N4 CONECT C5 3 C6 N4 C9 CONECT C6 3 C5 C8 N7 CONECT C8 3 C6 C1 H1 CONECT C13 4 C12 H2 H3 H4 CONECT C15 3 C14 C16 H5 CONECT C20 4 C21 C26 H6 H7 CONECT C21 4 C20 C22 H8 H9 CONECT C22 4 C21 C23 H10 H11 CONECT C24 4 C26 C23 N25 H12 CONECT C26 4 C20 C24 H13 H14 CONECT C1 3 N3 C8 N2 CONECT N2 3 C1 C23 H15 CONECT N4 2 N3 C5 CONECT N7 3 C6 C16 H16 CONECT C9 3 C5 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 H17 H18 CONECT C12 3 C13 C14 C18 CONECT C14 3 C15 C12 H19 CONECT C16 3 C15 N7 N17 CONECT N17 2 C16 C18 CONECT C18 3 C12 N17 C19 CONECT C19 4 C18 H20 H21 H22 CONECT C23 4 C22 C24 N2 H23 CONECT N25 3 C24 H24 H25 CONECT H1 1 C8 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C24 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 N2 CONECT H16 1 N7 CONECT H17 1 N11 CONECT H18 1 N11 CONECT H19 1 C14 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C23 CONECT H24 1 N25 CONECT H25 1 N25 END HET 0XF 51 HETNAM 0XF 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpy HETNAM 2 0XF ridin-2-yl)amino]pyridazine-3-carboxamide FORMUL 0XF C18 H25 N7 O1 RESIDUE 0XG 46 CONECT C1 4 N2 H1 H2 H3 CONECT C3 4 N2 H4 H5 H6 CONECT O5 1 C4 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N12 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C6 H10 CONECT C13 3 N18 N12 N14 CONECT C15 3 C16 N14 H11 CONECT C16 3 C15 C21 C17 CONECT N18 2 C13 C17 CONECT C20 4 O19 H12 H13 H14 CONECT C21 3 C16 C22 S25 CONECT C22 3 C21 C23 H15 CONECT C24 3 C23 S25 H16 CONECT O28 1 C26 CONECT N2 3 C1 C3 C4 CONECT C4 3 O5 N2 C6 CONECT C6 3 C7 C11 C4 CONECT N12 3 C9 C13 H17 CONECT N14 2 C13 C15 CONECT C17 3 C16 N18 O19 CONECT O19 2 C20 C17 CONECT C23 3 C22 C24 C26 CONECT S25 2 C21 C24 CONECT C26 3 O28 C23 O27 CONECT O27 2 C26 H18 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C15 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 N12 CONECT H18 1 O27 END HET 0XG 46 HETNAM 0XG 5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyri HETNAM 2 0XG midin-5-yl)thiophene-3-carboxylic acid FORMUL 0XG C19 H18 N4 O4 S1 RESIDUE 0XH 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL2 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C1 C5 H3 CONECT CL1 1 C5 CONECT C8 3 C4 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H4 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 N14 H6 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 N17 CONECT C16 3 C11 C15 H7 CONECT N17 3 C15 C18 H8 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C22 C23 H21 CONECT C22 4 C20 C23 H9 H10 CONECT C23 4 C20 C22 F1 H24 CONECT F1 1 C23 CONECT CL2 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 N10 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C16 CONECT H8 1 N17 CONECT H21 1 C20 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H24 1 C23 END HET 0XH 36 HETNAM 0XH 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbon HETNAM 2 0XH yl}amino)pyridin-4-yl]benzamide FORMUL 0XH C16 H12 Cl2 F1 N3 O2 RESIDUE 0XJ 57 CONECT C8 4 C14 C9 C7 H1 CONECT C5 3 C6 C4 C10 CONECT C6 4 C5 C7 O H2 CONECT C2 3 C1 C3 H3 CONECT C4 3 C5 C3 H4 CONECT O2 1 C17 CONECT C17 3 O2 C13 C16 CONECT C13 4 C17 C18 C12 C14 CONECT C18 4 C13 H5 H6 H7 CONECT C12 4 C13 C11 H8 H9 CONECT C11 4 C12 C9 H10 H11 CONECT C16 4 C17 C15 H12 H13 CONECT C15 4 C16 C14 H14 H15 CONECT C14 4 C8 C13 C15 H16 CONECT C9 4 C8 C11 C10 H17 CONECT C7 4 C8 C6 H18 H19 CONECT C10 4 C5 C9 C19 C1 CONECT C19 4 C10 H20 H21 H22 CONECT C1 3 C2 C10 H23 CONECT C3 3 C2 C4 O1 CONECT O1 1 C3 CONECT O 2 C6 C20 CONECT C20 4 O C21 H24 H25 CONECT C21 2 C20 C22 CONECT C22 2 C21 C23 CONECT C23 4 C22 C24 H26 H27 CONECT C24 4 C23 H28 H29 H30 CONECT H1 1 C8 CONECT H2 1 C6 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C14 CONECT H17 1 C9 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C1 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C24 END HET 0XJ 57 HETNAM 0XJ (6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene HETNAM 2 0XJ -3,17-dione FORMUL 0XJ C24 H30 O3 RESIDUE 0XL 22 CONECT CAD 4 CAE CAZ NAC CBA CONECT CAE 3 CAD OAG OXT CONECT CAZ 4 CAD CBE H8 H9 CONECT NAC 3 CAD H10 H2 CONECT OAG 1 CAE CONECT CBA 4 CAD CBD H14 H15 CONECT CBD 4 CBA H20 H21 H22 CONECT CBE 4 CAZ H23 H24 H25 CONECT H8 1 CAZ CONECT H9 1 CAZ CONECT H10 1 NAC CONECT H14 1 CBA CONECT H15 1 CBA CONECT H20 1 CBD CONECT H21 1 CBD CONECT H22 1 CBD CONECT H23 1 CBE CONECT H24 1 CBE CONECT H25 1 CBE CONECT H2 1 NAC CONECT OXT 2 CAE HXT CONECT HXT 1 OXT END HET 0XL 22 HETNAM 0XL 2-amino-2-ethylbutanoic acid FORMUL 0XL C6 H13 N1 O2 RESIDUE 0XM 27 CONECT NAV 3 CBF H12 H2 CONECT CBF 4 NAV CBG CBH H26 CONECT CBG 3 CBF CBN CBR CONECT CBH 3 CBF CBI CBM CONECT CBI 3 CBH CBJ H27 CONECT CBJ 3 CBI CBK H28 CONECT CBK 3 CBJ CBL H29 CONECT CBL 3 CBK CBM H30 CONECT CBM 3 CBH CBL H31 CONECT CBN 3 CBG CBO H32 CONECT CBO 3 CBN CBP H33 CONECT CBP 3 CBO CBQ H34 CONECT CBQ 3 CBP CBR H35 CONECT CBR 3 CBG CBQ H36 CONECT H12 1 NAV CONECT H26 1 CBF CONECT H27 1 CBI CONECT H28 1 CBJ CONECT H29 1 CBK CONECT H30 1 CBL CONECT H31 1 CBM CONECT H32 1 CBN CONECT H33 1 CBO CONECT H34 1 CBP CONECT H35 1 CBQ CONECT H36 1 CBR CONECT H2 1 NAV END HET 0XM 27 HETNAM 0XM 1,1-diphenylmethanamine FORMUL 0XM C13 H13 N1 RESIDUE 0XN 27 CONECT NAV 3 CBF H12 H2 CONECT CBF 4 NAV CBG CBH H27 CONECT CBG 3 CBF CBN CBR CONECT CBH 3 CBF CBI CBM CONECT CBI 3 CBH CBJ H28 CONECT CBJ 3 CBI CBK H29 CONECT CBK 3 CBJ CBL F01 CONECT CBL 3 CBK CBM H30 CONECT CBM 3 CBH CBL H31 CONECT CBN 3 CBG CBO H32 CONECT CBO 3 CBN CBP H33 CONECT CBP 3 CBO CBQ F02 CONECT CBQ 3 CBP CBR H34 CONECT CBR 3 CBG CBQ H35 CONECT F01 1 CBK CONECT F02 1 CBP CONECT H12 1 NAV CONECT H27 1 CBF CONECT H28 1 CBI CONECT H29 1 CBJ CONECT H30 1 CBL CONECT H31 1 CBM CONECT H32 1 CBN CONECT H33 1 CBO CONECT H34 1 CBQ CONECT H35 1 CBR CONECT H2 1 NAV END HET 0XN 27 HETNAM 0XN 1,1-bis(4-fluorophenyl)methanamine FORMUL 0XN C13 H11 F2 N1 RESIDUE 0XO 27 CONECT CAD 4 CAE CAZ NAC CBA CONECT CAE 3 CAD OAG OXT CONECT CAZ 4 CAD C4 H7 H8 CONECT NAC 3 CAD H9 H2 CONECT OAG 1 CAE CONECT CBA 4 CAD H14 H15 H16 CONECT C02 4 N02 C3 H41 H42 CONECT N02 3 C02 H43 H1 CONECT C3 4 C02 C4 H44 H45 CONECT C4 4 CAZ C3 H46 H47 CONECT H7 1 CAZ CONECT H8 1 CAZ CONECT H9 1 NAC CONECT H14 1 CBA CONECT H15 1 CBA CONECT H16 1 CBA CONECT H41 1 C02 CONECT H42 1 C02 CONECT H43 1 N02 CONECT H44 1 C3 CONECT H45 1 C3 CONECT H46 1 C4 CONECT H47 1 C4 CONECT OXT 2 CAE HXT CONECT HXT 1 OXT CONECT H2 1 NAC CONECT H1 1 N02 END HET 0XO 27 HETNAM 0XO 2-methyl-D-lysine FORMUL 0XO C7 H16 N2 O2 RESIDUE 0XP 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N20 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 H4 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 CL2 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H6 CONECT C15 3 C10 C14 CL1 CONECT CL1 1 C15 CONECT C17 2 C13 N18 CONECT N18 1 C17 CONECT CL2 1 C11 CONECT N20 3 C4 C21 H7 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C25 C26 H24 CONECT C25 4 C23 C26 H8 H9 CONECT C26 4 C23 C25 F1 H27 CONECT F1 1 C26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 N7 CONECT H5 1 C12 CONECT H6 1 C14 CONECT H7 1 N20 CONECT H24 1 C23 CONECT H8 1 C25 CONECT H9 1 C25 CONECT H27 1 C26 END HET 0XP 37 HETNAM 0XP 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropy HETNAM 2 0XP l]carbonyl}amino)pyridin-4-yl]benzamide FORMUL 0XP C17 H11 Cl2 F1 N4 O2 RESIDUE 0XQ 33 CONECT CAD 4 CAE CAZ NAC CBA CONECT CAE 3 CAD OAG OXT CONECT CAZ 4 CAD C05 H7 H51 CONECT NAC 3 CAD H8 H2 CONECT OAG 1 CAE CONECT CBA 4 CAD H13 H14 H15 CONECT C01 4 C02 C3 H41 H42 CONECT C02 4 C01 N02 H43 H44 CONECT N02 3 C02 H45 H1 CONECT C3 4 C01 C06 H46 H47 CONECT C05 4 CAZ C06 H48 H34 CONECT C06 4 C3 C05 H49 H50 CONECT H7 1 CAZ CONECT H8 1 NAC CONECT H13 1 CBA CONECT H14 1 CBA CONECT H15 1 CBA CONECT H41 1 C01 CONECT H42 1 C01 CONECT H43 1 C02 CONECT H44 1 C02 CONECT H45 1 N02 CONECT H46 1 C3 CONECT H47 1 C3 CONECT H48 1 C05 CONECT H49 1 C06 CONECT H50 1 C06 CONECT H51 1 CAZ CONECT H34 1 C05 CONECT OXT 2 CAE HXT CONECT HXT 1 OXT CONECT H2 1 NAC CONECT H1 1 N02 END HET 0XQ 33 HETNAM 0XQ (2R)-2,8-diamino-2-methyloctanoic acid FORMUL 0XQ C9 H20 N2 O2 RESIDUE 0XR 27 CONECT C5' 4 C4' H1 H2 H3 CONECT C4' 4 C5' O2' H4 H5 CONECT O2' 2 C4' C3' CONECT C3' 3 O2' O1' C2' CONECT O1' 1 C3' CONECT C2' 3 C3' C1' H6 CONECT C1' 3 C2' C1 H8 CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H10 CONECT C6 3 C1 C5 H11 CONECT C5 3 C6 C4 H12 CONECT C4 3 C5 O4 C3 CONECT O4 2 C4 H13 CONECT C3 3 C2 C4 O3 CONECT O3 2 C3 H14 CONECT H1 1 C5' CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C4' CONECT H6 1 C2' CONECT H8 1 C1' CONECT H10 1 C2 CONECT H11 1 C6 CONECT H12 1 C5 CONECT H13 1 O4 CONECT H14 1 O3 END HET 0XR 27 HETSYN 0XR ethyl caffeate HETNAM 0XR ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate FORMUL 0XR C11 H12 O4 RESIDUE 0XS 25 CONECT C4 3 C7 C2 H1 CONECT C6 4 C3 F9 F10 F11 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 N13 N5 CONECT C12 3 C7 C14 H2 CONECT C14 3 C12 C15 C16 CONECT C15 3 C14 N17 N13 CONECT O18 1 C16 CONECT C16 3 C14 O18 N19 CONECT N19 3 C16 H3 H4 CONECT C2 3 C4 BR1 C3 CONECT BR1 1 C2 CONECT N17 3 C15 H5 H6 CONECT N13 2 C8 C15 CONECT N5 2 C8 C3 CONECT C3 3 C6 C2 N5 CONECT F9 1 C6 CONECT F10 1 C6 CONECT F11 1 C6 CONECT H1 1 C4 CONECT H2 1 C12 CONECT H3 1 N19 CONECT H4 1 N19 CONECT H5 1 N17 CONECT H6 1 N17 END HET 0XS 25 HETNAM 0XS 2-amino-6-bromo-7-(trifluoromethyl)-1,8-naphthyridine-3 HETNAM 2 0XS -carboxamide FORMUL 0XS C10 H6 Br1 F3 N4 O1 RESIDUE 0XT 25 CONECT C5 3 C8 C2 N7 CONECT C6 3 C10 N4 N9 CONECT C8 4 C5 H1 H2 H3 CONECT C10 3 C6 C12 N7 CONECT C11 3 N14 N13 N9 CONECT C12 3 C10 N13 N15 CONECT N4 2 C6 C2 CONECT N14 3 C11 H4 H5 CONECT N13 2 C11 C12 CONECT N9 2 C6 C11 CONECT C2 3 C5 N4 O1 CONECT O1 2 C2 C3 CONECT C3 4 O1 H6 H7 H8 CONECT N7 2 C5 C10 CONECT N15 3 C12 H9 H10 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 N14 CONECT H5 1 N14 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 N15 CONECT H10 1 N15 END HET 0XT 25 HETNAM 0XT 7-methoxy-6-methylpteridine-2,4-diamine FORMUL 0XT C8 H10 N6 O1 RESIDUE 0XU 48 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H5 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG NE C5' H10 CONECT NE 3 CD H11 H12 CONECT C5' 3 CD C4' H14 CONECT C4' 3 C5' O4' C3' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H15 CONECT O3' 2 C3' H16 CONECT C2' 4 C3' O2' C1' H17 CONECT O2' 2 C2' H18 CONECT C1' 4 O4' C2' N9 H19 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H20 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H21 H22 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H23 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 OXT CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 NE CONECT H12 1 NE CONECT H14 1 C5' CONECT H15 1 C3' CONECT H16 1 O3' CONECT H17 1 C2' CONECT H18 1 O2' CONECT H19 1 C1' CONECT H20 1 C8 CONECT H21 1 N6 CONECT H22 1 N6 CONECT H23 1 C2 END HET 0XU 48 HETNAM 0XU (2S,5S,6E)-2,5-diamino-6-[(3S,4R,5R)-5-(6-amino-9H-puri HETNAM 2 0XU n-9-yl)-3,4-dihydroxydihydrofuran-2(3H)-ylidene]hexanoi HETNAM 3 0XU c acid FORMUL 0XU C15 H21 N7 O5 RESIDUE 0XV 37 CONECT CAV 4 CAI H1 H2 H3 CONECT CAI 3 CAV OAH CAG CONECT OAH 2 CAI CAB CONECT CAB 3 OAH CAC CAA CONECT CAC 3 CAB CAD H4 CONECT CAD 3 CAC CAE H5 CONECT CAE 3 CAD CAF H6 CONECT CAF 3 CAE CAA H7 CONECT CAA 3 CAB CAF CAG CONECT CAG 3 CAI CAA CAJ CONECT CAJ 3 CAG OAK CAL CONECT OAK 1 CAJ CONECT CAL 3 CAJ CAM CAU CONECT CAM 3 CAL CAN H8 CONECT CAN 3 CAM CAO CAP CONECT CAO 4 CAN H9 H10 H11 CONECT CAP 3 CAN OAW CAQ CONECT OAW 2 CAP H12 CONECT CAQ 3 CAP CAT CAU CONECT CAT 4 CAQ H13 H14 H15 CONECT CAU 3 CAL CAQ H16 CONECT H1 1 CAV CONECT H2 1 CAV CONECT H3 1 CAV CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAM CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 OAW CONECT H13 1 CAT CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAU END HET 0XV 37 HETNAM 0XV (4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3- HETNAM 2 0XV yl)methanone FORMUL 0XV C18 H16 O3 RESIDUE 0XW 24 CONECT C01 4 N02 H1 H2 H3 CONECT N02 4 C01 C03 C04 C08 CONECT C03 4 N02 H4 H5 H6 CONECT C04 4 N02 C05 H7 H8 CONECT C05 4 C04 O06 C07 H9 CONECT O06 2 C05 H10 CONECT C07 4 C05 C08 H11 H12 CONECT C08 4 N02 C07 C09 H13 CONECT C09 3 C08 O10 O11 CONECT O10 1 C09 CONECT O11 1 C09 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C04 CONECT H8 1 C04 CONECT H9 1 C05 CONECT H10 1 O06 CONECT H11 1 C07 CONECT H12 1 C07 CONECT H13 1 C08 END HET 0XW 24 HETSYN 0XW Betonicine, L-4-Hydroxyproline betaine HETNAM 0XW (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxyla HETNAM 2 0XW te FORMUL 0XW C7 H13 N1 O3 RESIDUE 0XX 144 CONECT C2 3 C3 C7 S1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H3 CONECT C7 3 C2 C6 H4 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H5 CONECT C11 3 C12 C10 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C8 C12 H8 CONECT N16 3 C20 O17 S1 CONECT O78 1 C75 CONECT C75 3 O78 N76 C54 CONECT N76 3 C75 O77 H9 CONECT O77 2 N76 H10 CONECT C54 4 C75 N55 C51 H11 CONECT N55 3 C54 S60 O56 CONECT S60 4 N55 O62 C63 O61 CONECT O62 1 S60 CONECT C63 3 S60 C68 C64 CONECT C68 3 C63 C67 H12 CONECT C67 3 C68 C66 H13 CONECT C66 3 C67 C69 C65 CONECT C69 3 C66 C74 C70 CONECT C74 3 C69 C73 H14 CONECT C73 3 C74 C72 H15 CONECT C72 3 C73 C71 H16 CONECT C71 3 C72 C70 H17 CONECT C70 3 C69 C71 H18 CONECT C65 3 C66 C64 H19 CONECT C64 3 C63 C65 H20 CONECT O61 1 S60 CONECT O56 2 N55 C57 CONECT C57 4 O56 C59 C58 H21 CONECT C59 4 C57 H22 H23 H24 CONECT C58 4 C57 H25 H26 H27 CONECT C51 4 C54 C50 H28 H29 CONECT C50 4 C51 N49 H30 H31 CONECT N49 3 C50 C48 H32 CONECT C48 3 N49 O53 C47 CONECT O53 1 C48 CONECT C47 4 C48 C46 H33 H34 CONECT C46 4 C47 C45 H35 H36 CONECT C45 4 C46 N44 H37 H38 CONECT N44 3 C45 C43 H39 CONECT C43 3 N44 O52 C39 CONECT O52 1 C43 CONECT C39 3 C43 C38 C40 CONECT C38 3 C39 C37 H40 CONECT C40 3 C39 C41 H41 CONECT C41 3 C40 C42 H42 CONECT C42 3 C41 C37 H43 CONECT C37 3 C38 C42 C34 CONECT C34 3 C37 O35 N33 CONECT O35 1 C34 CONECT N33 3 C34 C32 H44 CONECT C32 4 N33 C31 H45 H46 CONECT C31 4 C32 C30 H47 H48 CONECT C30 4 C31 C29 H49 H50 CONECT C29 3 C30 O36 N28 CONECT O36 1 C29 CONECT N28 3 C29 C27 H51 CONECT C27 4 N28 C26 H52 H53 CONECT C26 4 C27 C20 H54 H55 CONECT C20 4 N16 C26 C21 H56 CONECT C21 3 C20 O25 N22 CONECT O25 1 C21 CONECT N22 3 C21 O23 H57 CONECT O23 2 N22 H58 CONECT O17 2 N16 C19 CONECT C19 4 O17 C24 C23 H59 CONECT C24 4 C19 H60 H61 H62 CONECT C23 4 C19 H63 H64 H65 CONECT S1 4 C2 N16 O14 O15 CONECT O14 1 S1 CONECT O15 1 S1 CONECT C10 3 C9 C11 H66 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 N76 CONECT H10 1 O77 CONECT H11 1 C54 CONECT H12 1 C68 CONECT H13 1 C67 CONECT H14 1 C74 CONECT H15 1 C73 CONECT H16 1 C72 CONECT H17 1 C71 CONECT H18 1 C70 CONECT H19 1 C65 CONECT H20 1 C64 CONECT H21 1 C57 CONECT H22 1 C59 CONECT H23 1 C59 CONECT H24 1 C59 CONECT H25 1 C58 CONECT H26 1 C58 CONECT H27 1 C58 CONECT H28 1 C51 CONECT H29 1 C51 CONECT H30 1 C50 CONECT H31 1 C50 CONECT H32 1 N49 CONECT H33 1 C47 CONECT H34 1 C47 CONECT H35 1 C46 CONECT H36 1 C46 CONECT H37 1 C45 CONECT H38 1 C45 CONECT H39 1 N44 CONECT H40 1 C38 CONECT H41 1 C40 CONECT H42 1 C41 CONECT H43 1 C42 CONECT H44 1 N33 CONECT H45 1 C32 CONECT H46 1 C32 CONECT H47 1 C31 CONECT H48 1 C31 CONECT H49 1 C30 CONECT H50 1 C30 CONECT H51 1 N28 CONECT H52 1 C27 CONECT H53 1 C27 CONECT H54 1 C26 CONECT H55 1 C26 CONECT H56 1 C20 CONECT H57 1 N22 CONECT H58 1 O23 CONECT H59 1 C19 CONECT H60 1 C24 CONECT H61 1 C24 CONECT H62 1 C24 CONECT H63 1 C23 CONECT H64 1 C23 CONECT H65 1 C23 CONECT H66 1 C10 END HET 0XX 144 HETNAM 0XX N-(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)a HETNAM 2 0XX mino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-N' HETNAM 3 0XX -(4-{[(3S)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)am HETNAM 4 0XX ino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benz HETNAM 5 0XX ene-1,3-dicarboxamide FORMUL 0XX C54 H66 N8 O14 S2 RESIDUE 0XY 30 CONECT N2 3 C2 C7 H1 CONECT C1 4 C2 O5 H2 O1 CONECT C2 4 N2 C1 C3 H4 CONECT C3 4 C2 C4 O3 H5 CONECT C4 4 C3 C5 O4 H6 CONECT C5 4 C4 C6 O5 F CONECT C6 4 C5 O6 H7 H8 CONECT C7 3 N2 C8 O7 CONECT C8 4 C7 H9 H10 H11 CONECT O3 2 C3 H12 CONECT O4 2 C4 H13 CONECT O5 2 C1 C5 CONECT O6 2 C6 H14 CONECT O7 1 C7 CONECT F 1 C5 CONECT H1 1 N2 CONECT H2 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 O3 CONECT H13 1 O4 CONECT H14 1 O6 CONECT O1 2 C1 HO1 CONECT HO1 1 O1 END HET 0XY 30 HETNAM 0XY N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydrox HETNAM 2 0XY ymethyl)tetrahydro-2H-pyran-3-yl]acetamide FORMUL 0XY C8 H14 F1 N1 O6 RESIDUE 0XZ 55 CONECT CL3 1 C27 CONECT C27 3 CL3 C26 C28 CONECT C26 3 C27 C25 H1 CONECT C25 3 C26 C24 H2 CONECT C28 3 C27 C29 H3 CONECT C29 3 C28 C24 H4 CONECT C24 3 C25 C29 C20 CONECT C20 4 C24 C21 N19 H5 CONECT C21 4 C20 C22 H6 H7 CONECT C22 4 C21 O23 H8 H9 CONECT O23 2 C22 H10 CONECT N19 3 C20 C17 H11 CONECT C17 3 N19 O18 C13 CONECT O18 1 C17 CONECT C13 4 C17 C12 N16 C14 CONECT C12 4 C13 C11 H12 H13 CONECT C11 4 C12 N10 H14 H15 CONECT N16 3 C13 H16 H17 CONECT C14 4 C13 C15 H19 H20 CONECT C15 4 C14 N10 H21 H22 CONECT N10 3 C11 C15 C3 CONECT C3 3 N10 N5 C1 CONECT N5 2 C3 C6 CONECT C6 3 N5 N4 H23 CONECT N4 2 C6 C2 CONECT C1 3 C3 C9 C2 CONECT C9 3 C1 C8 H24 CONECT C8 3 C9 N7 H25 CONECT N7 3 C8 C2 H26 CONECT C2 3 N4 C1 N7 CONECT H1 1 C26 CONECT H2 1 C25 CONECT H3 1 C28 CONECT H4 1 C29 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 O23 CONECT H11 1 N19 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 N16 CONECT H17 1 N16 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C6 CONECT H24 1 C9 CONECT H25 1 C8 CONECT H26 1 N7 END HET 0XZ 55 HETNAM 0XZ 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-( HETNAM 2 0XZ 7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamid HETNAM 3 0XZ e FORMUL 0XZ C21 H25 Cl1 N6 O2 RESIDUE 0Y0 47 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CAS H6 H7 CONECT CAS 4 CB NAR H8 H9 CONECT NAR 3 CAS CAF H10 CONECT CAF 4 NAR CAA H12 H13 CONECT CAA 4 CAF OAE CAB H14 CONECT OAE 2 CAA CAD CONECT CAB 4 CAA OAH CAC H15 CONECT OAH 2 CAB H16 CONECT CAC 4 CAB OAI CAD H17 CONECT OAI 2 CAC H18 CONECT CAD 4 OAE CAC N9 H19 CONECT N9 3 CAD C8 C4 CONECT C8 3 N9 N7 H20 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H21 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H22 H23 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CAS CONECT H9 1 CAS CONECT H10 1 NAR CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 CAA CONECT H15 1 CAB CONECT H16 1 OAH CONECT H17 1 CAC CONECT H18 1 OAI CONECT H19 1 CAD CONECT H20 1 C8 CONECT H21 1 C2 CONECT H22 1 N6 CONECT H23 1 N6 END HET 0Y0 47 HETNAM 0Y0 5'-{[(3S)-3-amino-3-carboxypropyl]amino}-5'-deoxyadenos HETNAM 2 0Y0 ine FORMUL 0Y0 C14 H21 N7 O5 RESIDUE 0Y1 67 CONECT CBC 3 CBG CBD CBB CONECT CBG 3 CBC CBH H1 CONECT CBH 3 CBG CBI H2 CONECT CBI 3 CBH CBJ H3 CONECT CBJ 3 CBI CBD H4 CONECT CBD 3 CBC CBJ NBE CONECT NBE 3 CBD CBF H5 CONECT CBF 3 NBE CBB H6 CONECT CBB 3 CBC CBF CBA CONECT CBA 4 CBB CAZ H7 H8 CONECT CAZ 4 CBA NAR H9 H10 CONECT NAR 3 CAZ CAS CAF CONECT CAS 4 NAR CB H12 H13 CONECT CB 4 CAS CA H14 H15 CONECT CA 4 CB C N H16 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H17 CONECT N 3 CA H18 H19 CONECT CAF 4 NAR CAA H21 H22 CONECT CAA 4 CAF OAE CAB H23 CONECT OAE 2 CAA CAD CONECT CAB 4 CAA OAH CAC H24 CONECT OAH 2 CAB H25 CONECT CAC 4 CAB OAI CAD H26 CONECT OAI 2 CAC H27 CONECT CAD 4 OAE CAC N9 H28 CONECT N9 3 CAD C8 C4 CONECT C8 3 N9 N7 H29 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H30 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H31 H32 CONECT H1 1 CBG CONECT H2 1 CBH CONECT H3 1 CBI CONECT H4 1 CBJ CONECT H5 1 NBE CONECT H6 1 CBF CONECT H7 1 CBA CONECT H8 1 CBA CONECT H9 1 CAZ CONECT H10 1 CAZ CONECT H12 1 CAS CONECT H13 1 CAS CONECT H14 1 CB CONECT H15 1 CB CONECT H16 1 CA CONECT H17 1 O CONECT H18 1 N CONECT H19 1 N CONECT H21 1 CAF CONECT H22 1 CAF CONECT H23 1 CAA CONECT H24 1 CAB CONECT H25 1 OAH CONECT H26 1 CAC CONECT H27 1 OAI CONECT H28 1 CAD CONECT H29 1 C8 CONECT H30 1 C2 CONECT H31 1 N6 CONECT H32 1 N6 END HET 0Y1 67 HETNAM 0Y1 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)eth HETNAM 2 0Y1 yl]amino}-5'-deoxyadenosine FORMUL 0Y1 C24 H30 N8 O5 RESIDUE 0Y2 66 CONECT CBC 3 CBG CBD CBB CONECT CBG 3 CBC CBH H1 CONECT CBH 3 CBG CBI H2 CONECT CBI 3 CBH CBJ H3 CONECT CBJ 3 CBI CBD H4 CONECT CBD 3 CBC CBJ S1E CONECT S1E 2 CBD CBF CONECT CBF 3 S1E CBB H5 CONECT CBB 3 CBC CBF CBA CONECT CBA 4 CBB CAZ H6 H7 CONECT CAZ 4 CBA NAR H8 H9 CONECT NAR 3 CAZ CAS CAF CONECT CAS 4 NAR CB H11 H12 CONECT CB 4 CAS CA H13 H14 CONECT CA 4 CB C N H15 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H16 CONECT N 3 CA H17 H18 CONECT CAF 4 NAR CAA H20 H21 CONECT CAA 4 CAF OAE CAB H22 CONECT OAE 2 CAA CAD CONECT CAB 4 CAA OAH CAC H23 CONECT OAH 2 CAB H24 CONECT CAC 4 CAB OAI CAD H25 CONECT OAI 2 CAC H26 CONECT CAD 4 OAE CAC N9 H27 CONECT N9 3 CAD C8 C4 CONECT C8 3 N9 N7 H28 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H29 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H30 H31 CONECT H1 1 CBG CONECT H2 1 CBH CONECT H3 1 CBI CONECT H4 1 CBJ CONECT H5 1 CBF CONECT H6 1 CBA CONECT H7 1 CBA CONECT H8 1 CAZ CONECT H9 1 CAZ CONECT H11 1 CAS CONECT H12 1 CAS CONECT H13 1 CB CONECT H14 1 CB CONECT H15 1 CA CONECT H16 1 O CONECT H17 1 N CONECT H18 1 N CONECT H20 1 CAF CONECT H21 1 CAF CONECT H22 1 CAA CONECT H23 1 CAB CONECT H24 1 OAH CONECT H25 1 CAC CONECT H26 1 OAI CONECT H27 1 CAD CONECT H28 1 C8 CONECT H29 1 C2 CONECT H30 1 N6 CONECT H31 1 N6 END HET 0Y2 66 HETNAM 0Y2 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3 HETNAM 2 0Y2 -yl)ethyl]amino}-5'-deoxyadenosine FORMUL 0Y2 C24 H29 N7 O5 S1 RESIDUE 0Y3 144 CONECT C2 3 C3 C7 S1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H3 CONECT C7 3 C2 C6 H4 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H5 CONECT C11 3 C12 C10 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C8 C12 H8 CONECT N16 3 C20 O17 S1 CONECT O78 1 C75 CONECT C75 3 O78 N76 C54 CONECT N76 3 C75 O77 H9 CONECT O77 2 N76 H10 CONECT C54 4 C75 N55 C51 H11 CONECT N55 3 C54 S60 O56 CONECT S60 4 N55 O62 C63 O61 CONECT O62 1 S60 CONECT C63 3 S60 C68 C64 CONECT C68 3 C63 C67 H12 CONECT C67 3 C68 C66 H13 CONECT C66 3 C67 C69 C65 CONECT C69 3 C66 C74 C70 CONECT C74 3 C69 C73 H14 CONECT C73 3 C74 C72 H15 CONECT C72 3 C73 C71 H16 CONECT C71 3 C72 C70 H17 CONECT C70 3 C69 C71 H18 CONECT C65 3 C66 C64 H19 CONECT C64 3 C63 C65 H20 CONECT O61 1 S60 CONECT O56 2 N55 C57 CONECT C57 4 O56 C59 C58 H21 CONECT C59 4 C57 H22 H23 H24 CONECT C58 4 C57 H25 H26 H27 CONECT C51 4 C54 C50 H28 H29 CONECT C50 4 C51 N49 H30 H31 CONECT N49 3 C50 C48 H32 CONECT C48 3 N49 O53 C47 CONECT O53 1 C48 CONECT C47 4 C48 C46 H33 H34 CONECT C46 4 C47 C45 H35 H36 CONECT C45 4 C46 N44 H37 H38 CONECT N44 3 C45 C43 H39 CONECT C43 3 N44 O52 C39 CONECT O52 1 C43 CONECT C39 3 C43 C38 C40 CONECT C38 3 C39 C37 H40 CONECT C40 3 C39 C41 H41 CONECT C41 3 C40 C42 H42 CONECT C42 3 C41 C37 H43 CONECT C37 3 C38 C42 C34 CONECT C34 3 C37 O35 N33 CONECT O35 1 C34 CONECT N33 3 C34 C32 H44 CONECT C32 4 N33 C31 H45 H46 CONECT C31 4 C32 C30 H47 H48 CONECT C30 4 C31 C29 H49 H50 CONECT C29 3 C30 O36 N28 CONECT O36 1 C29 CONECT N28 3 C29 C27 H51 CONECT C27 4 N28 C26 H52 H53 CONECT C26 4 C27 C20 H54 H55 CONECT C20 4 N16 C26 C21 H56 CONECT C21 3 C20 O25 N22 CONECT O25 1 C21 CONECT N22 3 C21 O23 H57 CONECT O23 2 N22 H58 CONECT O17 2 N16 C19 CONECT C19 4 O17 C24 C23 H59 CONECT C24 4 C19 H60 H61 H62 CONECT C23 4 C19 H63 H64 H65 CONECT S1 4 C2 N16 O14 O15 CONECT O14 1 S1 CONECT O15 1 S1 CONECT C10 3 C9 C11 H66 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 N76 CONECT H10 1 O77 CONECT H11 1 C54 CONECT H12 1 C68 CONECT H13 1 C67 CONECT H14 1 C74 CONECT H15 1 C73 CONECT H16 1 C72 CONECT H17 1 C71 CONECT H18 1 C70 CONECT H19 1 C65 CONECT H20 1 C64 CONECT H21 1 C57 CONECT H22 1 C59 CONECT H23 1 C59 CONECT H24 1 C59 CONECT H25 1 C58 CONECT H26 1 C58 CONECT H27 1 C58 CONECT H28 1 C51 CONECT H29 1 C51 CONECT H30 1 C50 CONECT H31 1 C50 CONECT H32 1 N49 CONECT H33 1 C47 CONECT H34 1 C47 CONECT H35 1 C46 CONECT H36 1 C46 CONECT H37 1 C45 CONECT H38 1 C45 CONECT H39 1 N44 CONECT H40 1 C38 CONECT H41 1 C40 CONECT H42 1 C41 CONECT H43 1 C42 CONECT H44 1 N33 CONECT H45 1 C32 CONECT H46 1 C32 CONECT H47 1 C31 CONECT H48 1 C31 CONECT H49 1 C30 CONECT H50 1 C30 CONECT H51 1 N28 CONECT H52 1 C27 CONECT H53 1 C27 CONECT H54 1 C26 CONECT H55 1 C26 CONECT H56 1 C20 CONECT H57 1 N22 CONECT H58 1 O23 CONECT H59 1 C19 CONECT H60 1 C24 CONECT H61 1 C24 CONECT H62 1 C24 CONECT H63 1 C23 CONECT H64 1 C23 CONECT H65 1 C23 CONECT H66 1 C10 END HET 0Y3 144 HETNAM 0Y3 N,N'-bis(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-y HETNAM 2 0Y3 loxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobut HETNAM 3 0Y3 yl)benzene-1,3-dicarboxamide FORMUL 0Y3 C54 H66 N8 O14 S2 RESIDUE 0Y4 49 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C7 3 C2 C6 N8 CONECT C9 3 C11 N8 O10 CONECT C11 4 C9 H5 H6 H7 CONECT C13 3 C14 N18 N12 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 N16 N24 CONECT N18 2 C13 C17 CONECT C19 3 C20 C22 C17 CONECT C20 3 C19 N21 H9 CONECT C22 2 C19 N23 CONECT N23 1 C22 CONECT N29 2 C25 C28 CONECT C30 4 N27 H10 H11 H12 CONECT C4 3 C3 C5 H13 CONECT C5 3 C4 C6 N12 CONECT C6 3 C7 C5 H14 CONECT N8 3 C7 C9 H15 CONECT O10 1 C9 CONECT N12 3 C13 C5 H16 CONECT N16 3 C15 C17 N21 CONECT C17 3 N18 C19 N16 CONECT N21 2 C20 N16 CONECT N24 3 C15 C25 H17 CONECT C25 3 N29 N24 C26 CONECT C26 3 C25 N27 H18 CONECT N27 3 C30 C26 C28 CONECT C28 3 N29 N27 H19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C14 CONECT H9 1 C20 CONECT H10 1 C30 CONECT H11 1 C30 CONECT H12 1 C30 CONECT H13 1 C4 CONECT H14 1 C6 CONECT H15 1 N8 CONECT H16 1 N12 CONECT H17 1 N24 CONECT H18 1 C26 CONECT H19 1 C28 END HET 0Y4 49 HETNAM 0Y4 N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyra HETNAM 2 0Y4 zolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetami HETNAM 3 0Y4 de FORMUL 0Y4 C20 H19 N9 O1 RESIDUE 0Y5 60 CONECT C26 3 C27 C25 H1 CONECT C19 3 C18 C20 H2 CONECT C27 3 C26 C28 H3 CONECT C18 3 C19 C17 H4 CONECT C25 3 C26 C24 H5 CONECT C22 3 C17 C21 H6 CONECT C29 3 C28 C24 H7 CONECT C20 3 C19 C21 C34 CONECT C17 3 C18 C22 C16 CONECT C28 3 C27 C29 C30 CONECT C24 3 C25 C29 O23 CONECT C21 3 C22 C20 O23 CONECT C3 3 C2 N4 H8 CONECT C2 3 C3 C8 C1 CONECT C8 3 C2 N7 O9 CONECT C5 3 N7 N4 O6 CONECT C34 3 C20 O35 O36 CONECT C12 4 C11 C13 H9 H10 CONECT C11 4 C12 C10 H11 H12 CONECT C13 4 C12 N14 H13 H14 CONECT C15 4 C10 N14 H15 H16 CONECT C10 4 C11 C15 N4 H17 CONECT C1 4 C2 H18 H19 H20 CONECT C16 4 C17 N14 H21 H22 CONECT C30 4 C28 F31 F32 F33 CONECT N7 3 C8 C5 H23 CONECT N4 3 C3 C5 C10 CONECT N14 3 C13 C15 C16 CONECT O9 1 C8 CONECT O6 1 C5 CONECT O35 2 C34 H25 CONECT O36 1 C34 CONECT O23 2 C24 C21 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT H1 1 C26 CONECT H2 1 C19 CONECT H3 1 C27 CONECT H4 1 C18 CONECT H5 1 C25 CONECT H6 1 C22 CONECT H7 1 C29 CONECT H8 1 C3 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C10 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 N7 CONECT H25 1 O35 END HET 0Y5 60 HETNAM 0Y5 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2 HETNAM 2 0Y5 H)-yl)piperidin-1-yl]methyl}-2-[3-(trifluoromethyl)phen HETNAM 3 0Y5 oxy]benzoic acid FORMUL 0Y5 C25 H24 F3 N3 O5 RESIDUE 0Y7 55 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C4 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C6 H2 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 N1 C16 H5 CONECT N1 3 C7 C8 C11 CONECT C8 4 N1 C9 C10 H6 CONECT C9 4 C8 O4 H7 H8 CONECT O4 2 C9 H9 CONECT C11 3 N1 O1 C12 CONECT O1 1 C11 CONECT C12 4 C11 C13 C15 H10 CONECT C13 4 C12 C14 H11 H12 CONECT C14 3 C13 O2 O3 CONECT O2 2 C14 H13 CONECT O3 1 C14 CONECT C15 4 C12 C16 H14 H15 CONECT C16 4 C7 C15 C17 H16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H17 CONECT C19 3 C18 C20 H18 CONECT C20 3 C19 C21 H19 CONECT C21 3 C20 CL2 C22 CONECT CL2 1 C21 CONECT C22 3 C17 C21 H20 CONECT C10 4 C8 C23 H21 H22 CONECT C23 4 C10 H23 H24 H25 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 O4 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 O2 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C22 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C23 END HET 0Y7 55 HETNAM 0Y7 {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2 HETNAM 2 0Y7 S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid FORMUL 0Y7 C23 H25 Cl2 N1 O4 RESIDUE 0Y8 33 CONECT C1 3 N2 C3 H1 CONECT N2 2 C1 C4 CONECT C3 3 C1 C5 H2 CONECT C4 3 N2 C6 O12 CONECT C5 3 C3 C6 C10 CONECT C6 3 C4 C5 C8 CONECT C7 3 C8 C9 BR1 CONECT C8 3 C6 C7 H3 CONECT C9 3 C7 C10 H4 CONECT C10 3 C5 C9 H5 CONECT BR1 1 C7 CONECT O12 2 C4 C13 CONECT C13 4 O12 C14 C17 H6 CONECT C14 4 C13 C15 H7 H8 CONECT C15 4 C14 N16 C18 H9 CONECT N16 3 C15 C17 H12 CONECT C17 4 C13 N16 H10 H11 CONECT C18 3 C15 O19 OXT CONECT O19 1 C18 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 N16 CONECT OXT 2 C18 HXT CONECT HXT 1 OXT END HET 0Y8 33 HETNAM 0Y8 (4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline FORMUL 0Y8 C14 H13 Br1 N2 O3 RESIDUE 0Y9 18 CONECT N20 3 C21 H12 H2 CONECT C21 4 N20 C22 C23 C26 CONECT C22 4 C21 C23 C24 H13 CONECT C23 4 C21 C22 H14 H15 CONECT C24 3 C22 C25 H16 CONECT C25 3 C24 H17 H18 CONECT C26 3 C21 O27 OXT CONECT O27 1 C26 CONECT H12 1 N20 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H2 1 N20 CONECT OXT 2 C26 HXT CONECT HXT 1 OXT END HET 0Y9 18 HETNAM 0Y9 (1R,2S)-1-amino-2-ethenylcyclopropanecarboxylic acid FORMUL 0Y9 C6 H9 N1 O2 RESIDUE 0YA 14 CONECT N28 3 S29 H19 H2 CONECT S29 4 N28 O30 O31 C32 CONECT O30 1 S29 CONECT O31 1 S29 CONECT C32 4 S29 C33 C34 H20 CONECT C33 4 C32 C34 H21 H22 CONECT C34 4 C32 C33 H23 H24 CONECT H19 1 N28 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C33 CONECT H23 1 C34 CONECT H24 1 C34 CONECT H2 1 N28 END HET 0YA 14 HETNAM 0YA cyclopropanesulfonamide FORMUL 0YA C3 H7 N1 O2 S1 RESIDUE 0YB 72 CONECT C31 3 C30 C32 H1 CONECT C24 3 C23 C25 H2 CONECT C23 3 C24 C22 H3 CONECT C30 3 C31 C29 H4 CONECT C32 3 C31 C33 H5 CONECT C27 3 C22 C26 H6 CONECT C34 3 C29 C33 H7 CONECT C25 3 C24 C26 C36 CONECT C22 3 C23 C27 C16 CONECT C29 3 C30 C34 O28 CONECT C26 3 C27 C25 O28 CONECT C33 3 C32 C34 BR3 CONECT C3 3 C2 N4 H8 CONECT C2 3 C3 C8 C1 CONECT C8 3 C2 N7 O9 CONECT C5 3 N7 N4 O6 CONECT C36 3 C25 O37 O38 CONECT C12 4 C11 C13 H9 H10 CONECT C11 4 C12 C10 H11 H12 CONECT C13 4 C12 N14 H13 H14 CONECT C15 4 C10 N14 H15 H16 CONECT C10 4 C11 C15 N4 H17 CONECT C1 4 C2 H18 H19 H20 CONECT C19 4 C18 H21 H22 H23 CONECT C20 4 C18 H24 H25 H26 CONECT C21 4 C18 H27 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C16 4 C22 C17 N14 H32 CONECT C18 4 C19 C20 C21 C17 CONECT N7 3 C8 C5 H33 CONECT N4 3 C3 C5 C10 CONECT N14 3 C13 C15 C16 CONECT O9 1 C8 CONECT O6 1 C5 CONECT O37 1 C36 CONECT O38 2 C36 H35 CONECT O28 2 C29 C26 CONECT BR3 1 C33 CONECT H1 1 C31 CONECT H2 1 C24 CONECT H3 1 C23 CONECT H4 1 C30 CONECT H5 1 C32 CONECT H6 1 C27 CONECT H7 1 C34 CONECT H8 1 C3 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C10 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C21 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C16 CONECT H33 1 N7 CONECT H35 1 O38 END HET 0YB 72 HETNAM 0YB 2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-1-[(3S)-3-(5-me HETNAM 2 0YB thyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin- HETNAM 3 0YB 1-yl]butyl}benzoic acid FORMUL 0YB C29 H34 Br1 N3 O5 RESIDUE 0YC 16 CONECT N16 3 C17 H13 H2 CONECT C17 4 N16 C18 H14 H15 CONECT C18 3 C17 C22 C26 CONECT C22 3 C18 N23 H22 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C18 C25 H25 CONECT H13 1 N16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H22 1 C22 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H2 1 N16 END HET 0YC 16 HETNAM 0YC 1-(pyridin-3-yl)methanamine FORMUL 0YC C6 H8 N2 RESIDUE 0YD 37 CONECT C1 4 C2 C12 H1 H2 CONECT CL1 1 C20 CONECT C2 4 C1 C3 H4 H5 CONECT O2 1 C12 CONECT C3 3 C2 C4 O12 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 C6 N12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C9 H9 CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 C11 H12 CONECT C11 3 C6 C10 H13 CONECT C12 3 C1 O2 OXT CONECT N12 2 C5 O12 CONECT O12 2 C3 N12 CONECT C18 3 C9 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 CL1 C19 C21 CONECT C21 3 C20 C22 H20 CONECT C22 3 C21 C23 H21 CONECT C23 3 C18 C22 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H7 1 C4 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C23 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT END HET 0YD 37 HETNAM 0YD 3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoic HETNAM 2 0YD acid FORMUL 0YD C18 H14 Cl1 N1 O3 RESIDUE 0YE 27 CONECT O2 1 C11 CONECT N3 2 O5 C16 CONECT O5 2 N3 C27 CONECT C11 3 O2 C12 OXT CONECT C12 4 C11 C13 H16 H17 CONECT C13 4 C12 C27 H18 H19 CONECT C14 3 C16 C27 H20 CONECT C16 3 N3 C14 C21 CONECT C21 3 C16 C22 C26 CONECT C22 3 C21 C23 H21 CONECT C23 3 C22 C24 H22 CONECT C24 3 C23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C21 C25 H25 CONECT C27 3 O5 C13 C14 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C26 CONECT OXT 2 C11 HXT CONECT HXT 1 OXT END HET 0YE 27 HETNAM 0YE 3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid FORMUL 0YE C12 H11 N1 O3 RESIDUE 0YF 31 CONECT C1 4 C2 C14 H1 H2 CONECT C2 3 C1 O2 OXT CONECT O2 1 C2 CONECT C14 4 C1 C18 H16 H17 CONECT C15 3 C16 C18 H18 CONECT C16 3 C15 C17 H19 CONECT C17 3 C16 C19 C30 CONECT C18 3 C14 C15 C31 CONECT C19 3 C17 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C27 H21 CONECT C22 3 C23 C27 H22 CONECT C23 3 C19 C22 H23 CONECT C27 3 C21 C22 H24 CONECT C30 3 C17 C31 H25 CONECT C31 3 C18 C30 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C27 CONECT H25 1 C30 CONECT H26 1 C31 CONECT OXT 2 C2 HXT CONECT HXT 1 OXT END HET 0YF 31 HETNAM 0YF 3-(biphenyl-4-yl)propanoic acid FORMUL 0YF C15 H14 O2 RESIDUE 0YG 29 CONECT C 3 O CA3 O4 CONECT O 1 C CONECT C2 3 O2 N3 CA2 CONECT N2 3 CA2 HN2 HN2A CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT CA2 3 C2 N2 CB2 CONECT CA3 4 C N3 HA3 HA3A CONECT CB2 3 CA2 CG2 HB2 CONECT CD1 3 CE1 CG2 HD1 CONECT CD2 3 CE2 CG2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT CG2 3 CB2 CD1 CD2 CONECT O4 2 C H12 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HOH 1 OH CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT H12 1 O4 END HET 0YG 29 HETNAM 0YG N-[(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoyl]glycine FORMUL 0YG C11 H12 N2 O4 RESIDUE 0YH 64 CONECT C1 4 C16 H1 H2 H3 CONECT C2 4 C17 H4 H5 H6 CONECT C3 4 C26 H7 H8 H9 CONECT C4 4 C26 H10 H11 H12 CONECT C5 4 C26 H13 H14 H15 CONECT C6 4 O34 H16 H17 H18 CONECT C7 3 C9 C16 H19 CONECT C8 3 C10 C16 H20 CONECT C9 3 C7 C18 H21 CONECT C10 3 C8 C18 H22 CONECT C11 3 C12 C19 H23 CONECT C12 3 C11 C20 H24 CONECT C13 3 C17 C19 H25 CONECT C14 3 C21 C23 H26 CONECT C15 3 C22 C24 H27 CONECT C16 3 C1 C7 C8 CONECT C17 3 C2 C13 C20 CONECT C18 3 C9 C10 N32 CONECT C19 3 C11 C13 O34 CONECT C20 3 C12 C17 C21 CONECT C21 3 C14 C20 N28 CONECT C22 3 C15 C26 N29 CONECT C23 3 C14 N27 N30 CONECT C24 3 C15 N31 N32 CONECT C25 3 N30 N31 O33 CONECT C26 4 C3 C4 C5 C22 CONECT N27 3 C23 N28 H28 CONECT N28 2 C21 N27 CONECT N29 2 C22 N32 CONECT N30 3 C23 C25 H29 CONECT N31 3 C24 C25 H30 CONECT N32 3 C18 C24 N29 CONECT O33 1 C25 CONECT O34 2 C6 C19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H23 1 C11 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 N27 CONECT H29 1 N30 CONECT H30 1 N31 END HET 0YH 64 HETNAM 0YH 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[ HETNAM 2 0YH 3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL 0YH C26 H30 N6 O2 RESIDUE 0YJ 67 CONECT C1 4 C16 H1 H2 H3 CONECT C2 4 C24 H4 H5 H6 CONECT C3 4 C24 H7 H8 H9 CONECT C4 4 C27 H10 H11 H12 CONECT C5 4 C27 H13 H14 H15 CONECT C6 4 C27 H16 H17 H18 CONECT C7 3 C8 C9 H19 CONECT C8 3 C7 C18 H20 CONECT C9 3 C7 C19 H21 CONECT C10 3 C12 C16 H22 CONECT C11 3 C13 C16 H23 CONECT C12 3 C10 C17 H24 CONECT C13 3 C11 C17 H25 CONECT C14 3 C18 C20 H26 CONECT C15 3 C21 C22 H27 CONECT C16 3 C1 C10 C11 CONECT C17 3 C12 C13 N33 CONECT C18 3 C8 C14 C23 CONECT C19 3 C9 C23 N30 CONECT C20 3 C14 C25 N28 CONECT C21 3 C15 C27 N29 CONECT C22 3 C15 N31 N33 CONECT C23 3 C18 C19 N28 CONECT C24 4 C2 C3 N32 H28 CONECT C25 3 C20 N32 O34 CONECT C26 3 N30 N31 O35 CONECT C27 4 C4 C5 C6 C21 CONECT N28 3 C20 C23 H29 CONECT N29 2 C21 N33 CONECT N30 3 C19 C26 H30 CONECT N31 3 C22 C26 H31 CONECT N32 3 C24 C25 H32 CONECT N33 3 C17 C22 N29 CONECT O34 1 C25 CONECT O35 1 C26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H23 1 C11 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C24 CONECT H29 1 N28 CONECT H30 1 N30 CONECT H31 1 N31 CONECT H32 1 N32 END HET 0YJ 67 HETNAM 0YJ 7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]ca HETNAM 2 0YJ rbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide FORMUL 0YJ C27 H32 N6 O2 RESIDUE 0YL 54 CONECT O4 1 C25 CONECT N1 2 O1 C13 CONECT O1 2 N1 C15 CONECT C25 3 O4 C17 OXT CONECT C17 4 C25 C16 C18 H10 CONECT C16 4 C17 C15 H8 H9 CONECT C14 3 C13 C15 H7 CONECT C13 3 N1 C14 C12 CONECT C12 3 C13 C11 C9 CONECT C11 3 C12 C10 H17 CONECT C10 3 C11 C7 H18 CONECT C7 3 C10 C8 C6 CONECT C8 3 C7 C9 H5 CONECT C9 3 C12 C8 H6 CONECT C15 3 O1 C16 C14 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C3 CONECT C2 3 C1 C6 H1 CONECT C3 3 C1 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C7 C2 C5 CONECT C18 4 C17 P1 H12 H11 CONECT P1 4 C18 O2 O3 C19 CONECT O2 2 P1 H31 CONECT O3 1 P1 CONECT C19 3 P1 C20 C24 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 BR1 C23 CONECT BR1 1 C22 CONECT C23 3 C22 C24 H15 CONECT C24 3 C19 C23 H16 CONECT H10 1 C17 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H7 1 C14 CONECT H17 1 C11 CONECT H18 1 C10 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H12 1 C18 CONECT H11 1 C18 CONECT H31 1 O2 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT OXT 2 C25 HXT CONECT HXT 1 OXT END HET 0YL 54 HETNAM 0YL (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-( HETNAM 2 0YL 3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoi HETNAM 3 0YL c acid FORMUL 0YL C25 H20 Br1 Cl1 N1 O5 P1 RESIDUE 0YN 35 CONECT C2A 4 C2' H1 H2 H3 CONECT C35 4 C5' C3 H4 H5 CONECT C2 3 S1 C3 H6 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 C5 C4A C3 CONECT C4A 4 C4 H7 H8 H9 CONECT C5A 4 C5 C5B H10 H11 CONECT C5B 4 C5A O5G H12 H13 CONECT O5G 2 C5B H14 CONECT N1' 2 C2' C6' CONECT C2' 3 C2A N1' N3' CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H15 H16 CONECT C5' 3 C35 C4' C6' CONECT C6' 3 N1' C5' H17 CONECT C3 3 C35 C2 C4 CONECT H1 1 C2A CONECT H2 1 C2A CONECT H3 1 C2A CONECT H4 1 C35 CONECT H5 1 C35 CONECT H6 1 C2 CONECT H7 1 C4A CONECT H8 1 C4A CONECT H9 1 C4A CONECT H10 1 C5A CONECT H11 1 C5A CONECT H12 1 C5B CONECT H13 1 C5B CONECT H14 1 O5G CONECT H15 1 N4' CONECT H16 1 N4' CONECT H17 1 C6' END HET 0YN 35 HETNAM 0YN 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylt HETNAM 2 0YN hiophen-2-yl}ethanol FORMUL 0YN C13 H17 N3 O1 S1 RESIDUE 0YO 45 CONECT C1 3 N2 N1 C5 CONECT C2 3 C3 N1 H1 CONECT C3 3 C2 C4 O2 CONECT C7 3 C8 C5 H2 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 N3 CONECT C10 3 C9 C11 H3 CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 C13 H5 CONECT C13 3 C8 C12 H6 CONECT C14 3 C15 N4 C4 CONECT C15 3 C14 C17 H7 CONECT C16 3 C20 C17 N4 CONECT C19 4 C20 N5 H8 H16 CONECT C20 4 C16 C19 H9 H10 CONECT C21 4 O2 H11 H12 H13 CONECT C17 3 C15 C16 C18 CONECT C18 3 C17 O1 N5 CONECT O1 1 C18 CONECT N5 3 C19 C18 H17 CONECT N4 3 C14 C16 H14 CONECT C4 3 C3 C14 N2 CONECT N2 2 C1 C4 CONECT N1 2 C1 C2 CONECT C5 3 C1 C7 C6 CONECT N3 2 C9 C6 CONECT C6 3 C5 N3 H15 CONECT O2 2 C3 C21 CONECT H1 1 C2 CONECT H2 1 C7 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 N4 CONECT H15 1 C6 CONECT H16 1 C19 CONECT H17 1 N5 END HET 0YO 45 HETNAM 0YO 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-t HETNAM 2 0YO etrahydro-4H-pyrrolo[3,2-c]pyridin-4-one FORMUL 0YO C21 H17 N5 O2 RESIDUE 0YP 53 CONECT C1 3 N1 O1 C16 CONECT N1 3 C1 C2 H1 CONECT O1 1 C1 CONECT C2 3 N1 C3 C9 CONECT N2 3 C3 C4 C8 CONECT O2 1 C3 CONECT C3 3 C2 N2 O2 CONECT C4 4 N2 C5 H3 H4 CONECT C5 4 C4 C6 H5 H6 CONECT C6 4 C5 C7 H7 H8 CONECT C7 4 C6 C8 H9 H10 CONECT C8 4 N2 C7 H11 H12 CONECT C9 3 C2 C10 BR1 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 O03 CONECT C12 3 C11 C13 H14 CONECT C13 3 C12 C14 H15 CONECT C14 3 C13 C15 H16 CONECT C15 3 C10 C14 H17 CONECT C16 3 C1 C17 C21 CONECT C17 3 C16 C18 H18 CONECT C18 3 C17 C19 H19 CONECT C19 3 C18 C20 N01 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N01 3 C19 O01 O02 CONECT O01 1 N01 CONECT C02 4 O03 H01 H04 H05 CONECT O02 1 N01 CONECT O03 2 C11 C02 CONECT BR1 1 C9 CONECT H1 1 N1 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H01 1 C02 CONECT H04 1 C02 CONECT H05 1 C02 END HET 0YP 53 HETNAM 0YP N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin- HETNAM 2 0YP 1-yl)prop-1-en-2-yl]-4-nitrobenzamide FORMUL 0YP C22 H22 Br1 N3 O5 RESIDUE 0YQ 56 CONECT O33 1 C31 CONECT C31 3 O33 O32 C30 CONECT O32 2 C31 H1 CONECT C30 4 C31 N25 H2 H3 CONECT N25 3 C30 C26 C23 CONECT C26 4 N25 C27 H5 H6 CONECT C27 3 C26 O29 O28 CONECT O29 1 C27 CONECT O28 2 C27 H7 CONECT C23 4 N25 C22 H8 H9 CONECT C22 3 C23 O24 N21 CONECT O24 1 C22 CONECT N21 3 C22 C20 H10 CONECT C20 4 N21 C19 H11 H12 CONECT C19 4 C20 N17 H13 H14 CONECT N17 3 C19 C16 H15 CONECT C16 3 N17 O18 C12 CONECT O18 1 C16 CONECT C12 4 C16 C11 O13 H16 CONECT C11 4 C12 O15 C10 H17 CONECT O15 2 C11 H18 CONECT C10 4 C11 O14 C9 H19 CONECT O14 2 C10 H20 CONECT O13 2 C12 C9 CONECT C9 4 C10 O13 N5 H21 CONECT N5 3 C9 C6 C4 CONECT C6 3 N5 C1 H22 CONECT C1 3 C6 C2 H23 CONECT C4 3 N5 O8 N3 CONECT O8 1 C4 CONECT N3 3 C4 C2 H24 CONECT C2 3 C1 N3 O7 CONECT O7 1 C2 CONECT H1 1 O32 CONECT H2 1 C30 CONECT H3 1 C30 CONECT H5 1 C26 CONECT H6 1 C26 CONECT H7 1 O28 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 N21 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 N17 CONECT H16 1 C12 CONECT H17 1 C11 CONECT H18 1 O15 CONECT H19 1 C10 CONECT H20 1 O14 CONECT H21 1 C9 CONECT H22 1 C6 CONECT H23 1 C1 CONECT H24 1 N3 END HET 0YQ 56 HETNAM 0YQ 2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydrop HETNAM 2 0YQ yrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ca HETNAM 3 0YQ rbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic aci HETNAM 4 0YQ d (non-preferred name) FORMUL 0YQ C17 H23 N5 O11 RESIDUE 0YR 23 CONECT CAG 4 CAJ OAB H1 H2 CONECT NAH 3 CAI OAC H3 CONECT CAI 3 NAH CAK OAA CONECT CAJ 4 CAG CAL OAD H4 CONECT CAK 4 CAI CAL OAE H5 CONECT CAL 4 CAJ CAK OAF H6 CONECT OAB 2 CAG H7 CONECT OAD 2 CAJ H8 CONECT OAF 2 CAL H9 CONECT OAE 2 CAK H10 CONECT OAA 1 CAI CONECT OAC 2 NAH H11 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 NAH CONECT H4 1 CAJ CONECT H5 1 CAK CONECT H6 1 CAL CONECT H7 1 OAB CONECT H8 1 OAD CONECT H9 1 OAF CONECT H10 1 OAE CONECT H11 1 OAC END HET 0YR 23 HETSYN 0YR D-ribonohydroxamate HETNAM 0YR (2R,3R,4R)-N,2,3,4,5-pentakis(oxidanyl)pentanamide FORMUL 0YR C5 H11 N1 O6 RESIDUE 0YS 53 CONECT O7 1 C17 CONECT C17 3 O7 O8 C9 CONECT O8 2 C17 H1 CONECT C9 4 C17 N1 C8 H2 CONECT N1 3 C9 C10 H3 CONECT C10 3 N1 C11 O5 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H4 CONECT C15 3 C16 CL1 C14 CONECT CL1 1 C15 CONECT C14 3 C15 O6 C13 CONECT O6 2 C14 H5 CONECT C13 3 C14 CL C12 CONECT CL 1 C13 CONECT C12 3 C11 C13 H6 CONECT O5 1 C10 CONECT C8 4 C9 C7 H7 H8 CONECT C7 4 C8 C6 N2 H9 CONECT C6 4 C7 C5 H10 H11 CONECT C5 4 C6 C3 H12 H13 CONECT N2 3 C7 C3 H14 CONECT C3 4 C5 N2 C4 C2 CONECT C4 3 C3 O4 O3 CONECT O4 2 C4 H16 CONECT O3 1 C4 CONECT C2 4 C3 O2 C H17 CONECT O2 2 C2 H18 CONECT C 4 C2 N C1 H19 CONECT N 3 C H20 H21 CONECT C1 3 C O O1 CONECT O 2 C1 H23 CONECT O1 1 C1 CONECT H1 1 O8 CONECT H2 1 C9 CONECT H3 1 N1 CONECT H4 1 C16 CONECT H5 1 O6 CONECT H6 1 C12 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 N2 CONECT H16 1 O4 CONECT H17 1 C2 CONECT H18 1 O2 CONECT H19 1 C CONECT H20 1 N CONECT H21 1 N CONECT H23 1 O END HET 0YS 53 HETSYN 0YS (-)-kaitocephalin HETNAM 0YS (5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2 HETNAM 2 0YS S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]et HETNAM 3 0YS hyl}-L-proline FORMUL 0YS C18 H21 Cl2 N3 O9 RESIDUE 0YT 30 CONECT C1 4 C2 S5 O1 H1 CONECT C2 4 C1 N2 C3 H3 CONECT N2 3 C2 C7 H4 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H5 H6 H7 CONECT C3 4 C2 O3 C4 H8 CONECT O3 2 C3 H9 CONECT C4 4 C3 O4 C5 H10 CONECT O4 2 C4 H11 CONECT C5 4 C4 C6 S5 H12 CONECT C6 4 C5 O6 H13 H14 CONECT O6 2 C6 H15 CONECT S5 2 C1 C5 CONECT H3 1 C2 CONECT H4 1 N2 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C3 CONECT H9 1 O3 CONECT H10 1 C4 CONECT H11 1 O4 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 O6 CONECT O1 2 C1 H2 CONECT H1 1 C1 CONECT H2 1 O1 END HET 0YT 30 HETNAM 0YT 2-(acetylamino)-2-deoxy-5-thio-beta-D-glucopyranose FORMUL 0YT C8 H15 N1 O5 S1 RESIDUE 0YU 58 CONECT NAU 3 CAQ CBC H1 CONECT CAQ 3 NAU CAS H2 CONECT CAS 3 CAQ NAY H3 CONECT NAY 2 CAS CBC CONECT CBC 3 NAU NAY CBG CONECT CBG 3 CBC CAL CAK CONECT CAL 3 CBG CAH H5 CONECT CAH 3 CAL CBE H6 CONECT CAK 3 CBG CAG H7 CONECT CAG 3 CAK CBE H8 CONECT CBE 3 CAH CAG NAW CONECT NAW 3 CBE CBA H9 CONECT CBA 3 NAW OAB CBI CONECT OAB 1 CBA CONECT CBI 3 CBA CBJ CAN CONECT CBJ 3 CBI CAO NBK CONECT CAO 3 CBJ CBH H10 CONECT NBK 3 CBJ OAD OAC CONECT OAD 1 NBK CONECT OAC 1 NBK CONECT CAN 3 CBI CAM H11 CONECT CAM 3 CAN CBH H12 CONECT CBH 3 CAO CAM CAZ CONECT CAZ 3 CBH OAA NAV CONECT OAA 1 CAZ CONECT NAV 3 CAZ CBD H13 CONECT CBD 3 NAV CAF CAE CONECT CAF 3 CBD CAJ H14 CONECT CAJ 3 CAF CBF H15 CONECT CAE 3 CBD CAI H16 CONECT CAI 3 CAE CBF H17 CONECT CBF 3 CAJ CAI CBB CONECT CBB 3 CBF NAX NAT CONECT NAX 2 CBB CAR CONECT CAR 4 NAX CAP H21 H22 CONECT CAP 4 CAR NAT H23 H24 CONECT NAT 3 CBB CAP H25 CONECT H1 1 NAU CONECT H2 1 CAQ CONECT H3 1 CAS CONECT H5 1 CAL CONECT H6 1 CAH CONECT H7 1 CAK CONECT H8 1 CAG CONECT H9 1 NAW CONECT H10 1 CAO CONECT H11 1 CAN CONECT H12 1 CAM CONECT H13 1 NAV CONECT H14 1 CAF CONECT H15 1 CAJ CONECT H16 1 CAE CONECT H17 1 CAI CONECT H21 1 CAR CONECT H22 1 CAR CONECT H23 1 CAP CONECT H24 1 CAP CONECT H25 1 NAT END HET 0YU 58 HETNAM 0YU N~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-( HETNAM 2 0YU 1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxami HETNAM 3 0YU de FORMUL 0YU C26 H21 N7 O4 RESIDUE 0YV 52 CONECT NAA 3 CAS H1 H2 CONECT CAS 4 NAA CAU H4 H5 CONECT CAU 4 CAS CBC H6 H7 CONECT CBC 3 CAU CAQ CAN CONECT CAQ 3 CBC CBA H8 CONECT CAN 3 CBC CAW H9 CONECT CAW 3 CAN BRC CAL CONECT BRC 1 CAW CONECT CAL 3 CAW CBA H10 CONECT CBA 3 CAQ CAL CAG CONECT CAG 2 CBA CAE CONECT CAE 2 CAG CAY CONECT CAY 3 CAE CAP CAJ CONECT CAP 3 CAY CAZ H11 CONECT CAJ 3 CAY CAI H12 CONECT CAI 3 CAJ CAK H13 CONECT CAK 3 CAI CAZ H14 CONECT CAZ 3 CAP CAK CAF CONECT CAF 2 CAZ CAH CONECT CAH 2 CAF CBB CONECT CBB 3 CAH CAR CAM CONECT CAR 3 CBB CBD H15 CONECT CAM 3 CBB CAX H16 CONECT CAX 3 CAM BRD CAO CONECT BRD 1 CAX CONECT CAO 3 CAX CBD H17 CONECT CBD 3 CAR CAO CAV CONECT CAV 4 CBD CAT H18 H19 CONECT CAT 4 CAV NAB H20 H21 CONECT NAB 3 CAT H22 H23 CONECT H1 1 NAA CONECT H2 1 NAA CONECT H4 1 CAS CONECT H5 1 CAS CONECT H6 1 CAU CONECT H7 1 CAU CONECT H8 1 CAQ CONECT H9 1 CAN CONECT H10 1 CAL CONECT H11 1 CAP CONECT H12 1 CAJ CONECT H13 1 CAI CONECT H14 1 CAK CONECT H15 1 CAR CONECT H16 1 CAM CONECT H17 1 CAO CONECT H18 1 CAV CONECT H19 1 CAV CONECT H20 1 CAT CONECT H21 1 CAT CONECT H22 1 NAB CONECT H23 1 NAB END HET 0YV 52 HETNAM 0YV 2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzen HETNAM 2 0YV e-3,1-diyl)]}diethanamine FORMUL 0YV C26 H22 Br2 N2 RESIDUE 0YW 62 CONECT OAB 1 CAY CONECT CAY 3 OAB OAE CBE CONECT OAE 2 CAY H1 CONECT CBE 3 CAY CAM CBD CONECT CAM 3 CBE CBC H2 CONECT CBC 3 CAM NBF CAJ CONECT NBF 3 CBC OAF OAD CONECT OAF 1 NBF CONECT OAD 1 NBF CONECT CAJ 3 CBC CAK H3 CONECT CAK 3 CAJ CBD H4 CONECT CBD 3 CBE CAK NAW CONECT NAW 3 CBD CAZ H5 CONECT CAZ 3 NAW OAC CBB CONECT OAC 1 CAZ CONECT CBB 3 CAZ CAL CAI CONECT CAL 3 CBB CBA H6 CONECT CAI 3 CBB CAG H7 CONECT CAG 3 CAI CAH H8 CONECT CAH 3 CAG CBA H9 CONECT CBA 3 CAL CAH OAX CONECT OAX 2 CBA CAV CONECT CAV 4 OAX CAU H10 H11 CONECT CAU 4 CAV CAT H12 H13 CONECT CAT 4 CAU CAS H14 H15 CONECT CAS 4 CAT CAR H16 H17 CONECT CAR 4 CAS CAQ H18 H19 CONECT CAQ 4 CAR CAP H20 H21 CONECT CAP 4 CAQ CAO H22 H23 CONECT CAO 4 CAP CAN H24 H25 CONECT CAN 4 CAO CAA H26 H27 CONECT CAA 4 CAN H28 H29 H30 CONECT H1 1 OAE CONECT H2 1 CAM CONECT H3 1 CAJ CONECT H4 1 CAK CONECT H5 1 NAW CONECT H6 1 CAL CONECT H7 1 CAI CONECT H8 1 CAG CONECT H9 1 CAH CONECT H10 1 CAV CONECT H11 1 CAV CONECT H12 1 CAU CONECT H13 1 CAU CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAQ CONECT H21 1 CAQ CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAO CONECT H25 1 CAO CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAA CONECT H29 1 CAA CONECT H30 1 CAA END HET 0YW 62 HETNAM 0YW 2-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid FORMUL 0YW C24 H30 N2 O6 RESIDUE 0YX 56 CONECT OAC 2 PBB H1 CONECT PBB 4 OAC OAD OAB CBA CONECT OAD 2 PBB H2 CONECT OAB 1 PBB CONECT CBA 3 PBB CAL CAZ CONECT CAL 3 CBA CAW H3 CONECT CAW 3 CAL BRE CAI CONECT BRE 1 CAW CONECT CAI 3 CAW CAJ H4 CONECT CAJ 3 CAI CAZ H5 CONECT CAZ 3 CBA CAJ OAV CONECT OAV 2 CAZ CAT CONECT CAT 4 OAV CAX H6 H7 CONECT CAX 3 CAT CAK CAG CONECT CAK 3 CAX CAY H8 CONECT CAG 3 CAX CAF H9 CONECT CAF 3 CAG CAH H10 CONECT CAH 3 CAF CAY H11 CONECT CAY 3 CAK CAH OAU CONECT OAU 2 CAY CAS CONECT CAS 4 OAU CAR H12 H13 CONECT CAR 4 CAS CAQ H14 H15 CONECT CAQ 4 CAR CAP H16 H17 CONECT CAP 4 CAQ CAO H18 H19 CONECT CAO 4 CAP CAN H20 H21 CONECT CAN 4 CAO CAM H22 H23 CONECT CAM 4 CAN CAA H24 H25 CONECT CAA 4 CAM H26 H27 H28 CONECT H1 1 OAC CONECT H2 1 OAD CONECT H3 1 CAL CONECT H4 1 CAI CONECT H5 1 CAJ CONECT H6 1 CAT CONECT H7 1 CAT CONECT H8 1 CAK CONECT H9 1 CAG CONECT H10 1 CAF CONECT H11 1 CAH CONECT H12 1 CAS CONECT H13 1 CAS CONECT H14 1 CAR CONECT H15 1 CAR CONECT H16 1 CAQ CONECT H17 1 CAQ CONECT H18 1 CAP CONECT H19 1 CAP CONECT H20 1 CAO CONECT H21 1 CAO CONECT H22 1 CAN CONECT H23 1 CAN CONECT H24 1 CAM CONECT H25 1 CAM CONECT H26 1 CAA CONECT H27 1 CAA CONECT H28 1 CAA END HET 0YX 56 HETNAM 0YX (5-bromo-2-{[3-(octyloxy)benzyl]oxy}phenyl)phosphonic a HETNAM 2 0YX cid FORMUL 0YX C21 H28 Br1 O5 P1 RESIDUE 0YY 47 CONECT OAB 1 CAS CONECT CAS 3 OAB OAD CAU CONECT OAD 2 CAS H1 CONECT CAU 3 CAS OAE CAF CONECT OAE 2 CAU H2 CONECT CAF 3 CAU CAT H3 CONECT CAT 3 CAF OAC CAW CONECT OAC 1 CAT CONECT CAW 3 CAT CAJ CAI CONECT CAJ 3 CAW CAH H4 CONECT CAH 3 CAJ CAV H5 CONECT CAI 3 CAW CAG H6 CONECT CAG 3 CAI CAV H7 CONECT CAV 3 CAH CAG OAR CONECT OAR 2 CAV CAQ CONECT CAQ 4 OAR CAP H8 H9 CONECT CAP 4 CAQ CAO H10 H11 CONECT CAO 4 CAP CAN H12 H13 CONECT CAN 4 CAO CAM H14 H15 CONECT CAM 4 CAN CAL H16 H17 CONECT CAL 4 CAM CAK H18 H19 CONECT CAK 4 CAL CAA H20 H21 CONECT CAA 4 CAK H22 H23 H24 CONECT H1 1 OAD CONECT H2 1 OAE CONECT H3 1 CAF CONECT H4 1 CAJ CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAG CONECT H8 1 CAQ CONECT H9 1 CAQ CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 CAL CONECT H19 1 CAL CONECT H20 1 CAK CONECT H21 1 CAK CONECT H22 1 CAA CONECT H23 1 CAA CONECT H24 1 CAA END HET 0YY 47 HETNAM 0YY (2Z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic HETNAM 2 0YY acid FORMUL 0YY C18 H24 O5 RESIDUE 0YZ 53 CONECT OAB 1 CAU CONECT CAU 3 OAB OAD CAW CONECT OAD 2 CAU H1 CONECT CAW 3 CAU OAE CAF CONECT OAE 2 CAW H2 CONECT CAF 3 CAW CAV H3 CONECT CAV 3 CAF OAC CAY CONECT OAC 1 CAV CONECT CAY 3 CAV CAJ CAI CONECT CAJ 3 CAY CAX H4 CONECT CAI 3 CAY CAG H5 CONECT CAG 3 CAI CAH H6 CONECT CAH 3 CAG CAX H7 CONECT CAX 3 CAJ CAH OAT CONECT OAT 2 CAX CAS CONECT CAS 4 OAT CAR H8 H9 CONECT CAR 4 CAS CAQ H10 H11 CONECT CAQ 4 CAR CAP H12 H13 CONECT CAP 4 CAQ CAO H14 H15 CONECT CAO 4 CAP CAN H16 H17 CONECT CAN 4 CAO CAM H18 H19 CONECT CAM 4 CAN CAL H20 H21 CONECT CAL 4 CAM CAK H22 H23 CONECT CAK 4 CAL CAA H24 H25 CONECT CAA 4 CAK H26 H27 H28 CONECT H1 1 OAD CONECT H2 1 OAE CONECT H3 1 CAF CONECT H4 1 CAJ CONECT H5 1 CAI CONECT H6 1 CAG CONECT H7 1 CAH CONECT H8 1 CAS CONECT H9 1 CAS CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 CAL CONECT H23 1 CAL CONECT H24 1 CAK CONECT H25 1 CAK CONECT H26 1 CAA CONECT H27 1 CAA CONECT H28 1 CAA END HET 0YZ 53 HETNAM 0YZ (2Z)-4-[3-(decyloxy)phenyl]-2-hydroxy-4-oxobut-2-enoic HETNAM 2 0YZ acid FORMUL 0YZ C20 H28 O5 RESIDUE 0Z0 52 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N2 CONECT O2 1 C3 CONECT CB1 4 CA1 HB1 HB21 HB31 CONECT N2 3 C3 C11 HN1 CONECT C11 3 N2 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 C4 F11 F21 F31 CONECT F11 1 C7 CONECT F21 1 C7 CONECT F31 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HN1 1 N2 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0Z0 52 HETSYN 0Z0 TFAP HETNAM 0Z0 N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethy HETNAM 2 0Z0 l)phenyl]-L-alaninamide FORMUL 0Z0 C21 H19 F6 N3 O3 RESIDUE 0Z1 64 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT N1 3 C CA1 CD1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N11 CONECT O2 1 C3 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 N1 CG1 HD21 HD31 CONECT C11 3 N11 C21 C6 CONECT N11 3 C3 C11 HN11 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C1' CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C1' 4 C4 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD21 1 CD1 CONECT HD31 1 CD1 CONECT HN11 1 N11 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET 0Z1 64 HETNAM 0Z1 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methy HETNAM 2 0Z1 lethyl)phenyl]-L-prolinamide FORMUL 0Z1 C22 H32 F3 N4 O3 1+ RESIDUE 0Z2 51 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N2 CONECT O2 1 C3 CONECT CB1 4 CA1 HB1 HB21 HB31 CONECT N2 3 C3 C11 HN1 CONECT C11 3 N2 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 C4 F11 F21 F31 CONECT F11 1 C7 CONECT F21 1 C7 CONECT F31 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HN1 1 N2 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0Z2 51 HETSYN 0Z2 TFLA HETNAM 0Z2 N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phen HETNAM 2 0Z2 yl]-L-alaninamide FORMUL 0Z2 C18 H21 F6 N3 O3 RESIDUE 0Z3 70 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N11 CONECT O2 1 C3 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD21 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 HZ CONECT C11 3 N11 C21 C6 CONECT N11 3 C3 C11 HN11 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C1' CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C1' 4 C4 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE21 1 CE2 CONECT HZ 1 CZ CONECT HN11 1 N11 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET 0Z3 70 HETNAM 0Z3 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methy HETNAM 2 0Z3 lethyl)phenyl]-L-phenylalaninamide FORMUL 0Z3 C26 H34 F3 N4 O3 1+ RESIDUE 0Z4 69 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N11 CONECT O2 1 C3 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 CD2 HG CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT C11 3 N11 C21 C6 CONECT N11 3 C3 C11 HN11 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C1' CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C1' 4 C4 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN11 1 N11 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET 0Z4 69 HETNAM 0Z4 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methy HETNAM 2 0Z4 lethyl)phenyl]-L-leucinamide FORMUL 0Z4 C23 H36 F3 N4 O3 1+ RESIDUE 0Z6 71 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 HZ1 CONECT N2 3 C1 CA2 H3 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 4 CA2 O2 C3 H35 CONECT O2 2 C2 H36 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD HG2 HG3 CONECT CD 4 CG2 NE HD22 HD3 CONECT NE 3 CD CZ2 HE CONECT CZ2 3 NE NH1 NH2 CONECT NH1 3 CZ2 HH11 HH12 CONECT NH2 3 CZ2 HH21 HH22 CONECT C3 4 C2 CL H11 H21 CONECT CL 1 C3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ1 CONECT H3 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HD22 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C3 CONECT H21 1 C3 CONECT H35 1 C2 CONECT H36 1 O2 END HET 0Z6 71 HETSYN 0Z6 FFRCK HETNAM 0Z6 D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino HETNAM 2 0Z6 }-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide FORMUL 0Z6 C25 H36 Cl1 N6 O3 1+ RESIDUE 0Z9 50 CONECT O4 2 C11 C10 CONECT O5 1 C10 CONECT C11 4 O4 C12 H19 H20 CONECT C12 3 C11 C15 C16 CONECT C13 3 C14 C17 H21 CONECT C14 3 C13 C15 H22 CONECT C15 3 C12 C14 H23 CONECT C16 3 C12 C17 H24 CONECT C17 3 C13 C16 H25 CONECT C10 3 O4 O5 N CONECT N 3 C10 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 HN1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 HB1 HB21 HB31 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 OH HN2 CONECT OH 2 N2 HO CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C13 CONECT H22 1 C14 CONECT H23 1 C15 CONECT H24 1 C16 CONECT H25 1 C17 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HN2 1 N2 CONECT HO 1 OH END HET 0Z9 50 HETNAM 0Z9 N-[(benzyloxy)carbonyl]-L-leucyl-N-hydroxy-L-alaninamid HETNAM 2 0Z9 e FORMUL 0Z9 C17 H25 N3 O5 RESIDUE 0ZA 49 CONECT CL1 1 C6 CONECT C6 3 CL1 C5 C1 CONECT C5 3 C6 C4 H1 CONECT C4 3 C5 C3 H2 CONECT C3 3 C4 C2 C10 CONECT C2 3 C3 C1 C7 CONECT C1 3 C6 C2 H3 CONECT C10 3 C3 N9 N13 CONECT N9 2 C10 C8 CONECT C8 4 N9 C11 C12 C7 CONECT C11 4 C8 H4 H5 H6 CONECT C12 4 C8 H7 H8 H9 CONECT C7 4 C2 C8 H10 H11 CONECT N13 3 C10 C14 H12 CONECT C14 4 N13 C25 C18 H13 CONECT C25 3 C14 N24 N27 CONECT N24 2 C25 C29 CONECT C29 3 N24 O28 O26 CONECT O28 1 C29 CONECT O26 2 C29 N27 CONECT N27 3 C25 O26 H14 CONECT C18 4 C14 C19 H15 H16 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H17 CONECT C23 3 C24 C22 H18 CONECT C22 3 C23 C21 H19 CONECT C21 3 C22 C20 H20 CONECT C20 3 C19 C21 H21 CONECT H1 1 C5 CONECT H2 1 C4 CONECT H3 1 C1 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 N13 CONECT H13 1 C14 CONECT H14 1 N27 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C24 CONECT H18 1 C23 CONECT H19 1 C22 CONECT H20 1 C21 CONECT H21 1 C20 END HET 0ZA 49 HETNAM 0ZA 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinoli HETNAM 2 0ZA n-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one FORMUL 0ZA C21 H21 Cl1 N4 O2 RESIDUE 0ZB 52 CONECT N 3 OH C1 HN CONECT OH 2 N HOH CONECT C1 3 N O1 CA CONECT O1 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 OD1 OD2 CONECT OD1 1 CG1 CONECT OD2 2 CG1 HD2 CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C11 H1 H2A CONECT C11 3 C3 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT HN 1 N CONECT HOH 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD2 1 OD2 CONECT HN2 1 N2 CONECT H1 1 C3 CONECT H2A 1 C3 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0ZB 52 HETNAM 0ZB N-benzyl-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentan HETNAM 2 0ZB oyl]-L-alpha-asparagine FORMUL 0ZB C18 H25 N3 O6 RESIDUE 0ZC 56 CONECT N 3 CA C2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT C2 3 N O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 O8 C5 CONECT O8 2 C4 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 O8 C6 H7 CONECT N1 3 C CA1 C9 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB1 HB21 CONECT CG1 3 CB1 CD21 CD11 CONECT CD21 3 CG1 CE2 CE3 CONECT CE2 3 CD21 NE1 CZ2 CONECT CE3 3 CD21 CZ3 HE3 CONECT CD11 3 CG1 NE1 C9 CONECT NE1 3 CE2 CD11 HNE CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT C9 4 N1 CD11 H91 H92 CONECT C1 3 CA1 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HE3 1 CE3 CONECT HNE 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO2 1 O2 END HET 0ZC 56 HETSYN 0ZC Furoyl-LeusycloTrp; Po1656 HETNAM 0ZC (3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrah HETNAM 2 0ZC ydro-1H-beta-carboline-3-carboxylic acid FORMUL 0ZC C23 H25 N3 O5 RESIDUE 0ZD 112 CONECT O62 2 C60 H1 CONECT C60 3 O62 O61 C56 CONECT O61 1 C60 CONECT C56 4 C60 C57 N40 H2 CONECT C57 4 C56 C59 C58 H3 CONECT C59 4 C57 H4 H5 H6 CONECT C58 4 C57 H7 H8 H9 CONECT N40 3 C56 S41 C39 CONECT S41 4 N40 O43 C45 O42 CONECT O43 1 S41 CONECT C45 3 S41 C5A C46 CONECT C5A 3 C45 C49 H10 CONECT C49 3 C5A C48 H11 CONECT C48 3 C49 C50 C47 CONECT C50 3 C48 C55 C51 CONECT C55 3 C50 C54 H12 CONECT C54 3 C55 C53 H13 CONECT C53 3 C54 C52 H14 CONECT C52 3 C53 C51 H15 CONECT C51 3 C50 C52 H16 CONECT C47 3 C48 C46 H17 CONECT C46 3 C45 C47 H18 CONECT O42 1 S41 CONECT C39 4 N40 C38 H19 H20 CONECT C38 4 C39 N37 H21 H22 CONECT N37 3 C38 C35 H23 CONECT C35 3 N37 O36 C33 CONECT O36 1 C35 CONECT C33 3 C35 C32 C34 CONECT C32 3 C33 C31 H24 CONECT C31 3 C32 C30 H25 CONECT C30 3 C31 C29 H26 CONECT C34 3 C33 C29 H27 CONECT C29 3 C30 C34 C27 CONECT C27 3 C29 O28 N26 CONECT O28 1 C27 CONECT N26 3 C27 C25 H28 CONECT C25 4 N26 C24 H29 H30 CONECT C24 4 C25 N16 H31 H32 CONECT N16 3 C24 C17 S13 CONECT C17 4 N16 C21 C18 H33 CONECT C21 3 C17 O23 O22 CONECT O23 2 C21 H34 CONECT O22 1 C21 CONECT C18 4 C17 C20 C19 H35 CONECT C20 4 C18 H36 H37 H38 CONECT C19 4 C18 H39 H40 H41 CONECT S13 4 N16 O14 O15 C10 CONECT O14 1 S13 CONECT O15 1 S13 CONECT C10 3 S13 C9 C11 CONECT C9 3 C10 C8 H42 CONECT C8 3 C9 C7 H43 CONECT C11 3 C10 C12 H44 CONECT C12 3 C11 C7 H45 CONECT C7 3 C8 C12 C1 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H46 CONECT C5 3 C6 C4 H47 CONECT C4 3 C5 C3 H48 CONECT C3 3 C4 C2 H49 CONECT C2 3 C1 C3 H50 CONECT H1 1 O62 CONECT H2 1 C56 CONECT H3 1 C57 CONECT H4 1 C59 CONECT H5 1 C59 CONECT H6 1 C59 CONECT H7 1 C58 CONECT H8 1 C58 CONECT H9 1 C58 CONECT H10 1 C5A CONECT H11 1 C49 CONECT H12 1 C55 CONECT H13 1 C54 CONECT H14 1 C53 CONECT H15 1 C52 CONECT H16 1 C51 CONECT H17 1 C47 CONECT H18 1 C46 CONECT H19 1 C39 CONECT H20 1 C39 CONECT H21 1 C38 CONECT H22 1 C38 CONECT H23 1 N37 CONECT H24 1 C32 CONECT H25 1 C31 CONECT H26 1 C30 CONECT H27 1 C34 CONECT H28 1 N26 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C24 CONECT H32 1 C24 CONECT H33 1 C17 CONECT H34 1 O23 CONECT H35 1 C18 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C20 CONECT H39 1 C19 CONECT H40 1 C19 CONECT H41 1 C19 CONECT H42 1 C9 CONECT H43 1 C8 CONECT H44 1 C11 CONECT H45 1 C12 CONECT H46 1 C6 CONECT H47 1 C5 CONECT H48 1 C4 CONECT H49 1 C3 CONECT H50 1 C2 END HET 0ZD 112 HETNAM 0ZD N,N'-bis(2-[(biphenyl-4ylsulfonyl)[(2R)-1-hydroxy-3-met HETNAM 2 0ZD hyl-1-oxobutan-2-yl]-amino]ethyl)benzene-1,3-dicarboxam HETNAM 3 0ZD ide FORMUL 0ZD C46 H50 N4 O10 S2 RESIDUE 0ZE 78 CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 N2 C10 CONECT C9 3 C8 O2 N1 CONECT O2 1 C9 CONECT N1 3 C2 C5 C9 CONECT N2 3 C8 HN21 HN22 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 4 CA O C17 H37 CONECT O 2 C H38 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C17 3 C N11 S1 CONECT N11 2 C17 C21 CONECT C21 3 N11 C31 C71 CONECT C31 3 C21 C41 H3 CONECT C41 3 C31 C51 H4 CONECT C51 3 C41 C61 H51 CONECT C61 3 C51 C71 H6 CONECT C71 3 C21 C61 S1 CONECT S1 2 C17 C71 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H3 1 C31 CONECT H4 1 C41 CONECT H51 1 C51 CONECT H6 1 C61 CONECT H37 1 C CONECT H38 1 O END HET 0ZE 78 HETSYN 0ZE MOL-168 HETNAM 0ZE [[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmeth HETNAM 2 0ZE yl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino] HETNAM 3 0ZE -5-(1,3-benzothiazol-2-yl)-5-hydroxy-pentyl]amino]-azan HETNAM 4 0ZE yl-methylidene]azanium FORMUL 0ZE C29 H38 N7 O3 S1 1+ RESIDUE 0ZG 58 CONECT S 4 O1S O2S C1 N CONECT O1S 1 S CONECT O2S 1 S CONECT C1 3 S C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C4 H1 H2A H3A CONECT N1 3 C21 C61 C7 CONECT C21 4 N1 C31 H21 H22 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N1 C51 H61 H62 CONECT N 3 S CA H CONECT CA 4 N C7 CB HA CONECT C7 3 N1 CA O CONECT O 1 C7 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ CF CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CF 3 CE1 NG1 NG2 CONECT NG1 2 CF HG1 CONECT NG2 3 CF HG21 HG22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT H3A 1 C CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HG1 1 NG1 CONECT HG21 1 NG2 CONECT HG22 1 NG2 END HET 0ZG 58 HETSYN 0ZG 4-TAPAP HETNAM 0ZG 3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-pip HETNAM 2 0ZG eridin-1-ylpropyl]benzenecarboximidamide FORMUL 0ZG C22 H28 N4 O3 S1 RESIDUE 0ZI 74 CONECT C1 3 C2 C8A S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT N 3 C5 CM1 CM2 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT S 4 C1 O1S O2S N1 CONECT O1S 1 S CONECT O2S 1 S CONECT N1 3 S CA H CONECT CA 4 N1 C CB HA CONECT C 3 CA O N11 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT N11 3 C C21 C61 CONECT C21 4 N11 C31 H21 H22 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 C1' H41 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N11 C51 H61 H62 CONECT C1' 4 C41 C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H 1 N1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET 0ZI 74 HETSYN 0ZI DAPA HETNAM 0ZI amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfo HETNAM 2 0ZI nyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino} HETNAM 3 0ZI methaniminium FORMUL 0ZI C25 H39 N6 O3 S1 1+ RESIDUE 0ZJ 71 CONECT C1 3 O2 C2 N CONECT O2 1 C1 CONECT C2 4 C1 S2 H21 H22 CONECT S2 2 C2 HS2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O1 N2 CONECT O1 1 C3 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG1 HD21 HD3 CONECT N2 3 C3 CA2 H1 CONECT CA2 4 N2 C4 CB2 HA2 CONECT C4 4 CA2 O3 CM H35 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD3 HG21 HG31 CONECT CD3 4 CG2 NE HD22 HD31 CONECT NE 3 CD3 CZ1 HE CONECT CZ1 3 NE NH1 NH2 CONECT NH1 3 CZ1 HH1 H34 CONECT NH2 3 CZ1 HH21 HH22 CONECT O3 2 C4 H36 CONECT CM 4 C4 CL HM1 HM2 CONECT CL 1 CM CONECT H21 1 C2 CONECT H22 1 C2 CONECT HS2 1 S2 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG1 CONECT HG3 1 CG1 CONECT HD21 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT H35 1 C4 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG21 1 CG2 CONECT HG31 1 CG2 CONECT HD22 1 CD3 CONECT HD31 1 CD3 CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H36 1 O3 CONECT H34 1 NH1 CONECT HM1 1 CM CONECT HM2 1 CM END HET 0ZJ 71 HETSYN 0ZJ ATA-FPR-CH2Cl, ATA-PPACK HETNAM 0ZJ N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino( HETNAM 2 0ZJ iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-pr HETNAM 3 0ZJ olinamide FORMUL 0ZJ C23 H36 Cl1 N6 O4 S1 1+ RESIDUE 0ZL 93 CONECT C3 4 C4 H31 H32 H33 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C1 CONECT C1 3 O2 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O3 N2 CONECT O3 1 C2 CONECT CB1 4 CA1 CG1 HB2 HB3 CONECT CG1 4 CB1 CD11 CD21 HG1 CONECT CD11 4 CG1 HD14 HD15 HD16 CONECT CD21 4 CG1 HD24 HD25 HD26 CONECT C11 4 N2 C21 C7' H11 CONECT N2 3 C2 C11 HN2 CONECT C21 4 C11 O21 C31 H2 CONECT O21 2 C21 HO2 CONECT C31 4 C21 O31 C41 H3 CONECT O31 2 C31 HO3 CONECT C41 4 C31 C5 H411 H421 CONECT C5 4 C41 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C7' 4 C11 C1' H7'1 H7'2 CONECT C1' 4 C7' C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C5' 4 C6' C4' H5'1 H5'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG1 1 CG1 CONECT HD14 1 CD11 CONECT HD15 1 CD11 CONECT HD16 1 CD11 CONECT HD24 1 CD21 CONECT HD25 1 CD21 CONECT HD26 1 CD21 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT H2 1 C21 CONECT HO2 1 O21 CONECT H3 1 C31 CONECT HO3 1 O31 CONECT H411 1 C41 CONECT H421 1 C41 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET 0ZL 93 HETNAM 0ZL N-(ethoxycarbonyl)-L-leucyl-N-[(1R,2S,3S)-1-(cyclohexyl HETNAM 2 0ZL methyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide FORMUL 0ZL C29 H55 N3 O6 RESIDUE 0ZN 68 CONECT CA 4 CB1 CB2 N HA2 CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH CONECT CB2 3 CA OG1 OG2 CONECT OG1 1 CB2 CONECT OG2 2 CB2 HO2 CONECT N 3 CA CA1 H CONECT CA1 4 N C CB HA CONECT C 3 CA1 O N1 CONECT O 1 C CONECT CB 4 CA1 CG1 HB2 HB3 CONECT CG1 4 CB CD1 CD2 HG CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT N1 3 C CA2 H1 CONECT CA2 4 N1 C1 CB3 HA1 CONECT C1 3 CA2 O1 OXT CONECT O1 1 C1 CONECT CB3 4 CA2 CG2 HB21 HB31 CONECT CG2 3 CB3 CD11 CD21 CONECT CD11 3 CG2 NE1 HD1 CONECT CD21 3 CG2 CE21 CE3 CONECT NE1 3 CD11 CE21 HE11 CONECT CE21 3 CD21 NE1 CZ21 CONECT CE3 3 CD21 CZ3 HE3 CONECT CZ21 3 CE21 CH2 HZ21 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ21 CZ3 HH2 CONECT OXT 2 C1 HXT CONECT HA2 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH 1 CH CONECT HO2 1 OG2 CONECT H 1 N CONECT HA 1 CA1 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA2 CONECT HB21 1 CB3 CONECT HB31 1 CB3 CONECT HD1 1 CD11 CONECT HE11 1 NE1 CONECT HE3 1 CE3 CONECT HZ21 1 CZ21 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET 0ZN 68 HETNAM 0ZN N-[(1R)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan FORMUL 0ZN C27 H33 N3 O5 RESIDUE 0ZO 72 CONECT C6 3 O4 C4 N CONECT O4 1 C6 CONECT C4 4 C6 C7 H5 H6 CONECT C7 4 C4 C8 H7 H8 CONECT C8 3 C7 O5 O6 CONECT O5 1 C8 CONECT O6 2 C8 H9 CONECT N 3 C6 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 HB11 HB21 HB31 CONECT N2 3 C1 CA2 CD CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG HB22 HB32 CONECT CG 4 CB2 CD HG2 HG3 CONECT CD 4 N2 CG HD2 HD3 CONECT C3 4 O3 CA3 CM H2 CONECT O3 2 C3 H4 CONECT CA3 4 C3 N3 CB3 HA3 CONECT N3 3 C2 CA3 H3 CONECT CB3 4 CA3 CG1 HB23 HB33 CONECT CG1 3 CB3 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD21 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C3 CL1 HM1 HM2 CONECT CL1 1 CM CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 O6 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H4 1 O3 CONECT HA3 1 CA3 CONECT H3 1 N3 CONECT HB23 1 CB3 CONECT HB33 1 CB3 CONECT HD1 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H2 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM END HET 0ZO 72 HETSYN 0ZO AAPF-chloromethylketone, AAPF-cmk HETNAM 0ZO N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-c HETNAM 2 0ZO hloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide FORMUL 0ZO C25 H35 Cl1 N4 O7 RESIDUE 0ZP 128 CONECT C 3 O CA N CONECT O 1 C CONECT CA 4 C CB1 CB2 HA CONECT CB1 4 CA C1A HB11 HB12 CONECT C1A 3 CB1 C2A C12 CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C11 H4A CONECT C11 3 C4A C5A C12 CONECT C5A 3 C11 C6A H5A CONECT C6A 3 C5A C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C12 H8A CONECT C12 3 C1A C11 C8A CONECT CB2 4 CA C1B HB21 HB22 CONECT C1B 3 CB2 C2B C14 CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C13 H4B CONECT C13 3 C4B C5B C14 CONECT C5B 3 C13 C6B H5B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B C14 H8B CONECT C14 3 C1B C13 C8B CONECT N 3 C CA1 H CONECT CA1 4 N C1 CB HA1 CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT CB 4 CA1 CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 CB3 CH HA2 CONECT CB3 4 CA2 CG1 HB23 HB31 CONECT CG1 4 CB3 CD1 CD21 HG CONECT CD1 4 CG1 CE11 HD12 HD13 CONECT CD21 4 CG1 CE2 HD23 HD22 CONECT CE11 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD21 CZ HE23 HE22 CONECT CZ 4 CE11 CE2 HZ2 HZ3 CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH CA21 HM1 HM2 CONECT CA21 4 CM CB21 C2 HA21 CONECT CB21 4 CA21 CG2 HB24 HB25 CONECT CG2 4 CB21 CD3 CD4 HG2 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CD4 4 CG2 HD41 HD42 HD43 CONECT C2 3 CA21 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 HN1 CONECT CA3 4 N2 CB4 HA11 HA22 CONECT CB4 4 CA3 CG11 CG21 HB CONECT CG11 4 CB4 CD11 HG11 HG12 CONECT CG21 4 CB4 HG21 HG22 HG23 CONECT CD11 4 CG11 HD11 HD21 HD3 CONECT HA 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT H 1 N CONECT HA1 1 CA1 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT H1 1 N1 CONECT HA2 1 CA2 CONECT HB23 1 CB3 CONECT HB31 1 CB3 CONECT HG 1 CG1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD21 CONECT HD22 1 CD21 CONECT HE12 1 CE11 CONECT HE13 1 CE11 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA21 1 CA21 CONECT HB24 1 CB21 CONECT HB25 1 CB21 CONECT HG2 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HN1 1 N2 CONECT HA11 1 CA3 CONECT HA22 1 CA3 CONECT HB 1 CB4 CONECT HG11 1 CG11 CONECT HG12 1 CG11 CONECT HG21 1 CG21 CONECT HG22 1 CG21 CONECT HG23 1 CG21 CONECT HD11 1 CD11 CONECT HD21 1 CD11 CONECT HD3 1 CD11 END HET 0ZP 128 HETSYN 0ZP PD125967 HETNAM 0ZP N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4 HETNAM 2 0ZP -{[(2R)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol- HETNAM 3 0ZP 3-ium-4-yl)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylm HETNAM 4 0ZP ethyl)propanoyl]-L-alaninamide FORMUL 0ZP C51 H68 N5 O4 1+ RESIDUE 0ZQ 99 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 4 CA CM HC1 HC2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C4 N1 HM1 HM2 CONECT N1 3 CM CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O N2 CONECT O 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 HZ1 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG2 HB22 HB31 CONECT CG2 4 CB2 CD HG2 HG3 CONECT CD 3 CG2 OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE22 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O4 N4 CONECT O4 1 C7 CONECT CB3 4 CA3 CG3 HB23 HB32 CONECT CG3 3 CB3 CD12 CD22 CONECT CD12 3 CG3 CE12 HD12 CONECT CD22 3 CG3 CE22 HD22 CONECT CE12 3 CD12 CZ2 HE12 CONECT CE22 3 CD22 CZ2 HE23 CONECT CZ2 3 CE12 CE22 HZ2 CONECT N4 3 C7 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HC1 1 C4 CONECT HC2 1 C4 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HE22 1 OE2 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB23 1 CB3 CONECT HB32 1 CB3 CONECT HD12 1 CD12 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE23 1 CE22 CONECT HZ2 1 CZ2 CONECT HN1 1 N4 CONECT HN2 1 N4 END HET 0ZQ 99 HETNAM 0ZQ N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L HETNAM 2 0ZQ -phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide FORMUL 0ZQ C38 H49 N5 O7 RESIDUE 0ZR 101 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 4 CA OS CM HC CONECT OS 2 C4 HOS CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C4 N1 HM1 HM2 CONECT N1 3 CM CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O N2 CONECT O 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 HZ1 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG2 HB22 HB31 CONECT CG2 4 CB2 CD HG2 HG3 CONECT CD 3 CG2 OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE22 HE23 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O4 N4 CONECT O4 1 C7 CONECT CB3 4 CA3 CG3 HB23 HB32 CONECT CG3 3 CB3 CD12 CD22 CONECT CD12 3 CG3 CE12 HD12 CONECT CD22 3 CG3 CE22 HD22 CONECT CE12 3 CD12 CZ2 HE12 CONECT CE22 3 CD22 CZ2 HE24 CONECT CZ2 3 CE12 CE22 HZ2 CONECT N4 3 C7 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HC 1 C4 CONECT HOS 1 OS CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HE22 1 NE2 CONECT HE23 1 NE2 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB23 1 CB3 CONECT HB32 1 CB3 CONECT HD12 1 CD12 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE24 1 CE22 CONECT HZ2 1 CZ2 CONECT HN1 1 N4 CONECT HN2 1 N4 END HET 0ZR 101 HETNAM 0ZR N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-p HETNAM 2 0ZR henylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalanina HETNAM 3 0ZR mide FORMUL 0ZR C38 H50 N6 O7 RESIDUE 0ZS 100 CONECT O1 1 C CONECT C 3 O1 O2 N1 CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 4 CA1 OXT CM HC CONECT OXT 2 C5 HOR CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 HZ1 CONECT CM 4 C5 N HM1 HM2 CONECT N 3 CM CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N2 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N2 3 C4 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD HG2 HG3 CONECT CD 3 CG2 OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE22 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O4 N4 CONECT O4 1 C7 CONECT CB3 4 CA3 CG3 HB23 HB33 CONECT CG3 3 CB3 CD12 CD22 CONECT CD12 3 CG3 CE12 HD12 CONECT CD22 3 CG3 CE22 HD22 CONECT CE12 3 CD12 CZ2 HE12 CONECT CE22 3 CD22 CZ2 HE23 CONECT CZ2 3 CE12 CE22 HZ2 CONECT N4 3 C7 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HC 1 C5 CONECT HOR 1 OXT CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HE22 1 OE2 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB23 1 CB3 CONECT HB33 1 CB3 CONECT HD12 1 CD12 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE23 1 CE22 CONECT HZ2 1 CZ2 CONECT HN1 1 N4 CONECT HN2 1 N4 END HET 0ZS 100 HETNAM 0ZS N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-p HETNAM 2 0ZS henylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylala HETNAM 3 0ZS ninamide FORMUL 0ZS C38 H49 N5 O8 RESIDUE 0ZT 100 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 4 CA OS CM HC CONECT OS 2 C4 HOS CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C4 N1 HM1 HM2 CONECT N1 3 CM CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O N2 CONECT O 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 HZ1 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG2 HB22 HB31 CONECT CG2 4 CB2 CD HG2 HG3 CONECT CD 3 CG2 OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE22 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O4 N4 CONECT O4 1 C7 CONECT CB3 4 CA3 CG3 HB23 HB32 CONECT CG3 3 CB3 CD12 CD22 CONECT CD12 3 CG3 CE12 HD12 CONECT CD22 3 CG3 CE22 HD22 CONECT CE12 3 CD12 CZ2 HE12 CONECT CE22 3 CD22 CZ2 HE23 CONECT CZ2 3 CE12 CE22 HZ2 CONECT N4 3 C7 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HC 1 C4 CONECT HOS 1 OS CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HE22 1 OE2 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB23 1 CB3 CONECT HB32 1 CB3 CONECT HD12 1 CD12 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE23 1 CE22 CONECT HZ2 1 CZ2 CONECT HN1 1 N4 CONECT HN2 1 N4 END HET 0ZT 100 HETNAM 0ZT N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-p HETNAM 2 0ZT henylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylala HETNAM 3 0ZT ninamide FORMUL 0ZT C38 H49 N5 O8 RESIDUE 0ZW 77 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 CG2 HB CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT N2 3 C5 CA2 HN1 CONECT CA2 4 N2 CB2 B HA2 CONECT CB2 4 CA2 CG HB11 HB21 CONECT CG 4 CB2 CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT B 3 CA2 O4 O11 CONECT O4 2 B HO CONECT C11 4 O11 C21 H111 H121 CONECT O11 2 B C11 CONECT C21 4 C11 C31 H211 H221 CONECT C31 4 C21 O31 H311 H321 CONECT O31 2 C31 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN1 1 N2 CONECT HA2 1 CA2 CONECT HB11 1 CB2 CONECT HB21 1 CB2 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HO 1 O4 CONECT H111 1 C11 CONECT H121 1 C11 CONECT H211 1 C21 CONECT H221 1 C21 CONECT H311 1 C31 CONECT H321 1 C31 CONECT HO3 1 O31 END HET 0ZW 77 HETNAM 0ZW N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[h HETNAM 2 0ZW ydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide FORMUL 0ZW C21 H44 B1 N4 O7 1+ RESIDUE 0ZX 78 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 CG2 HB CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT N2 3 C5 CA2 H2N CONECT CA2 4 N2 CB2 B HA2 CONECT CB2 4 CA2 CG H1B H2B CONECT CG 4 CB2 CD H1G H2G CONECT CD 4 CG CE H1D H2D CONECT CE 4 CD NZ H1E H2E CONECT NZ 3 CE H1NZ H2NZ CONECT B 3 CA2 OXT O4 CONECT OXT 2 B C11 CONECT C11 4 OXT C21 H111 H211 CONECT C21 4 C11 H121 H221 H321 CONECT O4 2 B C31 CONECT C31 4 O4 C51 H131 H231 CONECT C51 4 C31 H15 H25 H35 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H2N 1 N2 CONECT HA2 1 CA2 CONECT H1B 1 CB2 CONECT H2B 1 CB2 CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1D 1 CD CONECT H2D 1 CD CONECT H1E 1 CE CONECT H2E 1 CE CONECT H1NZ 1 NZ CONECT H2NZ 1 NZ CONECT H111 1 C11 CONECT H211 1 C11 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H321 1 C21 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H15 1 C51 CONECT H25 1 C51 CONECT H35 1 C51 END HET 0ZX 78 HETNAM 0ZX N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(die HETNAM 2 0ZX thoxyboranyl)pentyl]-L-valinamide FORMUL 0ZX C22 H45 B1 N4 O6 RESIDUE 0ZY 70 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 CG2 HB CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT N2 3 C5 CA2 HN CONECT CA2 4 N2 CB2 B HA2 CONECT CB2 4 CA2 CG HB4 HBA CONECT CG 4 CB2 CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 4 CE HNZ HNZA HNZB CONECT B 3 CA2 O4 O21 CONECT O4 2 B HO CONECT O21 2 B C6 CONECT C6 4 O21 H2 HC HF CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN 1 N2 CONECT HNZ 1 NZ CONECT HNZA 1 NZ CONECT HNZB 1 NZ CONECT HO 1 O4 CONECT HA2 1 CA2 CONECT HB4 1 CB2 CONECT HBA 1 CB2 CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT H2 1 C6 CONECT HC 1 C6 CONECT HF 1 C6 END HET 0ZY 70 HETNAM 0ZY N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[h HETNAM 2 0ZY ydroxy(methoxy)boranyl]pentyl}-L-valinamide FORMUL 0ZY C19 H40 B1 N4 O6 1+ RESIDUE 0ZZ 69 CONECT C2 3 C3 O1 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 BR1 CONECT C6 3 C5 C1 H6 CONECT O1 2 C2 C7 CONECT C7 4 O1 H71 H72 H73 CONECT BR1 1 C5 CONECT C1 3 C2 C6 CH3 CONECT C 3 O CH3 N CONECT O 1 C CONECT CH3 4 C1 C H1 H2 CONECT N 3 C CA H CONECT CA 4 N C8 CB HA CONECT C8 3 CA O2 N1 CONECT O2 1 C8 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C8 CA1 H5 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 4 CA1 O3 C11 H80 CONECT O3 2 C9 H81 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 3 CB1 OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C11 4 C9 S2 H11 H12 CONECT S2 2 C11 C31 CONECT C31 4 S2 C41 H31 H32 CONECT C41 3 C31 C51 C91 CONECT C51 3 C41 C61 H51 CONECT C61 3 C51 C71 H61 CONECT C71 3 C61 C81 H7 CONECT C81 3 C71 C91 H8 CONECT C91 3 C41 C81 H9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H5 1 N1 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HD2 1 OD2 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H7 1 C71 CONECT H8 1 C81 CONECT H9 1 C91 CONECT H80 1 C9 CONECT H81 1 O3 END HET 0ZZ 69 HETNAM 0ZZ 5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-va HETNAM 2 0ZZ lyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid FORMUL 0ZZ C26 H33 Br1 N2 O6 S1 RESIDUE 100 28 CONECT N1 3 N3 N2 HN1 CONECT N3 2 N1 C3 CONECT C3 3 N3 N4 C8 CONECT N4 2 C3 N2 CONECT N2 2 N1 N4 CONECT C8 3 C3 C9 O1 CONECT C9 3 C8 C11 H9 CONECT O1 2 C8 HO1 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C10 CL1 CONECT C10 3 C2 C4 H10 CONECT C4 3 C10 C5 C7 CONECT C5 3 C4 C6 N9 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C12 C11 CONECT C12 3 C7 N9 H12 CONECT N9 3 C5 C12 HN9 CONECT C11 3 C9 C7 O2 CONECT O2 1 C11 CONECT CL1 1 C2 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H12 1 C12 CONECT HN9 1 N9 END HET 100 28 HETNAM 100 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-P HETNAM 2 100 ROPENONE FORMUL 100 C12 H8 Cl1 N5 O2 RESIDUE 101 36 CONECT P 4 O1P O2P O3P O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 101 36 HETNAM 101 2'-DEOXY-ADENOSINE 3'-MONOPHOSPHATE FORMUL 101 C10 H14 N5 O6 P1 RESIDUE 102 48 CONECT PG 4 S1G O2G O3G O3B CONECT S1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 102 48 HETNAM 102 GAMMA-DEOXY-GAMMA-SULFO-GUANOSINE-5'-TRIPHOSPHATE FORMUL 102 C10 H16 N5 O13 P3 S1 RESIDUE 103 35 CONECT P 4 O1P O2P O3P O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 103 35 HETNAM 103 2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE FORMUL 103 C10 H14 N5 O5 P1 RESIDUE 104 28 CONECT N1 3 C2 H11 H12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 104 28 HETSYN 104 TRIENTINE HETNAM 104 N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE FORMUL 104 C6 H18 N4 RESIDUE 105 32 CONECT B 3 O1 O2 C3 CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT C3 4 B N4 H31 H32 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C12 CONECT N11 2 O10 C12 CONECT O10 2 N11 C8 CONECT C8 3 C7 O10 C9 CONECT C12 3 C7 N11 C13 CONECT C9 4 C8 H91 H92 H93 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 CL1 C15 CONECT CL1 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 N4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET 105 32 HETSYN 105 CLOXACILLIN DERIVATIVE HETNAM 105 N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE HETNAM 2 105 ] BORONIC ACID FORMUL 105 C12 H12 B1 Cl1 N2 O4 RESIDUE 106 32 CONECT N1 2 C2 C8 CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 N12 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 BR4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O11 1 C2 CONECT N12 2 C3 N17 CONECT BR4 1 C5 CONECT N17 2 N12 C19 CONECT C19 3 N17 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 S27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT S27 4 C22 O28 O29 N30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT N30 3 S27 H301 H302 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H301 1 N30 CONECT H302 1 N30 END HET 106 32 HETNAM 106 4-(5-BROMO-2-OXO-2H-INDOL-3-YLAZO)-BENZENESULFONAMIDE FORMUL 106 C14 H9 Br1 N4 O3 S1 RESIDUE 107 46 CONECT O1 1 C2 CONECT C2 3 O1 N3 C13 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 C11 CONECT N8 2 C7 C9 CONECT C9 3 N8 S10 H9 CONECT S10 2 C9 C11 CONECT C11 3 C7 S10 C12 CONECT C12 3 C4 C11 C13 CONECT C13 3 C2 C12 C14 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 S22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT S22 4 C19 O23 O24 N25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT N25 3 S22 C31 H25 CONECT C27 3 C28 C32 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 H29 CONECT N30 2 C29 C31 CONECT C31 3 N25 N30 C32 CONECT C32 3 C27 C31 H32 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 N25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 END HET 107 46 HETNAM 107 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N- HETNAM 2 107 PYRIDIN-2-YL-BENZENESULFONAMIDE FORMUL 107 C21 H15 N5 O3 S2 RESIDUE 108 32 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 N H71 H72 CONECT C8 3 C1 N1 N2 CONECT O1 2 C4 HO1 CONECT N1 3 C8 HN11 HN12 CONECT N2 2 C8 HN2 CONECT N 3 C7 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET 108 32 HETNAM 108 2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI HETNAM 2 108 D FORMUL 108 C11 H15 N3 O3 RESIDUE 109 32 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N H71 H72 CONECT C8 3 C1 N1 N2 CONECT O1 2 C3 HO1 CONECT N1 3 C8 HN11 HN12 CONECT N2 2 C8 HN2 CONECT N 3 C7 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET 109 32 HETNAM 109 2-(4-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI HETNAM 2 109 D FORMUL 109 C11 H15 N3 O3 RESIDUE 10A 71 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N1 H101 H102 CONECT N1 4 C10 C11 C12 C13 CONECT C11 4 N1 H111 H112 H113 CONECT C12 4 N1 H121 H122 H123 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET 10A 71 HETNAM 10A DIDECYL-DIMETHYL-AMMONIUM FORMUL 10A C22 H48 N1 1+ RESIDUE 10B 45 CONECT O14 1 S13 CONECT S13 4 O14 O13 N12 C28 CONECT O13 1 S13 CONECT N12 3 S13 O15 C31 CONECT O15 2 N12 C67 CONECT C67 4 O15 C69 C68 H1 CONECT C69 4 C67 H2 H3 H4 CONECT C68 4 C67 H5 H6 H7 CONECT C31 4 N12 C11 H8 H9 CONECT C11 3 C31 O2 N2 CONECT O2 1 C11 CONECT N2 3 C11 O7 H10 CONECT O7 2 N2 H11 CONECT C28 3 S13 C14 C29 CONECT C14 3 C28 C17 H12 CONECT C17 3 C14 C16 H13 CONECT C16 3 C17 C15 C21 CONECT C15 3 C16 C29 H14 CONECT C29 3 C28 C15 H15 CONECT C21 3 C16 C26 C30 CONECT C26 3 C21 C25 H16 CONECT C25 3 C26 C24 H17 CONECT C24 3 C25 C23 H18 CONECT C23 3 C24 C30 H19 CONECT C30 3 C21 C23 H20 CONECT H1 1 C67 CONECT H2 1 C69 CONECT H3 1 C69 CONECT H4 1 C69 CONECT H5 1 C68 CONECT H6 1 C68 CONECT H7 1 C68 CONECT H8 1 C31 CONECT H9 1 C31 CONECT H10 1 N2 CONECT H11 1 O7 CONECT H12 1 C14 CONECT H13 1 C17 CONECT H14 1 C15 CONECT H15 1 C29 CONECT H16 1 C26 CONECT H17 1 C25 CONECT H18 1 C24 CONECT H19 1 C23 CONECT H20 1 C30 END HET 10B 45 HETSYN 10B N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-y HETSYN 2 10B loxy)glycinamide HETNAM 10B N-2-(biphenyl-4-ylsulfonyl)-N-2-(isopropyloxy)-acetohyd HETNAM 2 10B roxamic acid FORMUL 10B C17 H20 N2 O5 S1 RESIDUE 10C 36 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' C6' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H41 H42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' O2' H2'1 CONECT O2' 2 C2' C6' CONECT O3' 2 C3' H3T CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT O3P 1 P CONECT P 4 O5' O3P O1P O2P CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT HOP1 1 O1P CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3' 1 C3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H2'1 1 C2' CONECT H3T 1 O3' END HET 10C 36 HETNAM 10C 4-AMINO-1-{2,5-ANHYDRO-4-[(PHOSPHONOOXY)METHYL]-ALPHA-L HETNAM 2 10C -LYXOFURANOSYL}PYRIMIDIN-2(1H)-ONE FORMUL 10C C10 H14 N3 O8 P1 RESIDUE 10D 26 CONECT O14 2 P10 H1 CONECT P10 4 O14 O11 O15 O9 CONECT O11 1 P10 CONECT O15 2 P10 H2 CONECT O9 2 P10 P8 CONECT P8 4 O9 O12 O13 O7 CONECT O12 1 P8 CONECT O13 2 P8 H3 CONECT O7 2 P8 C6 CONECT C6 4 O7 C5 H4 H5 CONECT C5 3 C6 C3 H6 CONECT C3 3 C5 C4 C1 CONECT C4 4 C3 H9 H10 H11 CONECT C1 4 C3 F2 H12 H13 CONECT F2 1 C1 CONECT H1 1 O14 CONECT H2 1 O15 CONECT H3 1 O13 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C1 CONECT H13 1 C1 END HET 10D 26 HETNAM 10D (2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosp HETNAM 2 10D hate FORMUL 10D C5 H11 F1 O7 P2 RESIDUE 10E 28 CONECT O13 1 P12 CONECT P12 4 O13 O14 O15 O11 CONECT O14 2 P12 H1 CONECT O15 2 P12 H2 CONECT O11 2 P12 P8 CONECT P8 4 O11 O9 O10 O7 CONECT O9 1 P8 CONECT O10 2 P8 H3 CONECT O7 2 P8 C6 CONECT C6 4 O7 C5 H4 H5 CONECT C5 3 C6 C3 H6 CONECT C3 3 C5 C4 C1 CONECT C4 4 C3 H7 H8 H9 CONECT C1 4 C3 N2 H10 H11 CONECT N2 3 C1 H12 H13 CONECT H1 1 O14 CONECT H2 1 O15 CONECT H3 1 O10 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 N2 CONECT H13 1 N2 END HET 10E 28 HETNAM 10E (2E)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosph HETNAM 2 10E ate FORMUL 10E C5 H13 N1 O7 P2 RESIDUE 10F 63 CONECT N1 3 C2 C8A HN1 CONECT C2 4 N1 NA2 N3 H2 CONECT NA2 3 C2 HNA2 HNAA CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C4A H4 CONECT O4 2 C4 HO4 CONECT C4A 4 C4 N5 C8A H4A CONECT N5 3 C4A C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C8A HN8 CONECT C8A 4 N1 C4A N8 H8A CONECT C9 4 C6 N10 H9 H9A CONECT N10 3 C9 C14 C18 CONECT C11 3 C12 C16 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C11 N O CONECT N 3 C17 CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HOE1 CONECT OE2 1 CD CONECT CT 3 CA O2 O1 CONECT O2 1 CT CONECT O1 2 CT HO1 CONECT C18 3 N10 O5 H18 CONECT O5 1 C18 CONECT O 1 C17 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H4A 1 C4A CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT H8A 1 C8A CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HOE1 1 OE1 CONECT HO1 1 O1 CONECT H18 1 C18 END HET 10F 63 HETNAM 10F N-({4-[{[(2R,4S,4aR,6S,8aS)-2-amino-4-hydroxydecahydrop HETNAM 2 10F teridin-6-yl]methyl}(formyl)amino]phenyl}carbonyl)-D-gl HETNAM 3 10F utamic acid FORMUL 10F C20 H29 N7 O7 RESIDUE 10G 27 CONECT O13 1 P12 CONECT P12 4 O13 O14 O15 O11 CONECT O14 2 P12 H1 CONECT O15 2 P12 H2 CONECT O11 2 P12 P8 CONECT P8 4 O11 O9 O10 O7 CONECT O9 2 P8 H3 CONECT O10 1 P8 CONECT O7 2 P8 C6 CONECT C6 4 O7 C5 H4 H5 CONECT C5 3 C6 C3 H6 CONECT C3 3 C5 C4 C1 CONECT C4 4 C3 H7 H8 H9 CONECT C1 4 C3 S2 H10 H11 CONECT S2 2 C1 H12 CONECT H1 1 O14 CONECT H2 1 O15 CONECT H3 1 O9 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 S2 END HET 10G 27 HETNAM 10G (2E)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen dipho HETNAM 2 10G sphate FORMUL 10G C5 H12 O7 P2 S1 RESIDUE 10H 42 CONECT CAA 4 CAS H1 H2 H3 CONECT CAS 4 CAA CAM NAU H4 CONECT CAM 4 CAS CAI H5 H6 CONECT CAI 4 CAM CAJ H7 H8 CONECT CAJ 4 CAI CAO H9 H10 CONECT CAO 4 CAJ NAU H11 H12 CONECT NAU 3 CAS CAO SAV CONECT SAV 4 NAU OAC OAD CAR CONECT OAC 1 SAV CONECT OAD 1 SAV CONECT CAR 3 SAV CAH CAG CONECT CAH 3 CAR CAF H13 CONECT CAF 3 CAH CAQ H14 CONECT CAG 3 CAR CAE H15 CONECT CAE 3 CAG CAQ H16 CONECT CAQ 3 CAF CAE NAT CONECT NAT 3 CAQ CAN CAP CONECT CAN 3 NAT CAK H17 CONECT CAK 3 CAN CAL H18 CONECT CAL 4 CAK CAP H19 H20 CONECT CAP 3 NAT CAL OAB CONECT OAB 1 CAP CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAS CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 CAJ CONECT H11 1 CAO CONECT H12 1 CAO CONECT H13 1 CAH CONECT H14 1 CAF CONECT H15 1 CAG CONECT H16 1 CAE CONECT H17 1 CAN CONECT H18 1 CAK CONECT H19 1 CAL CONECT H20 1 CAL END HET 10H 42 HETNAM 10H 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3 HETNAM 2 10H -dihydro-2H-pyrrol-2-one FORMUL 10H C16 H20 N2 O3 S1 RESIDUE 10J 54 CONECT C1 4 C2 N6 C8 C9 CONECT C2 4 C1 C5 C11 H1 CONECT N3 3 C4 C5 C29 CONECT C4 3 N3 N6 N21 CONECT C5 3 C2 N3 O23 CONECT N6 3 C1 C4 H22 CONECT N7 3 C9 C10 C11 CONECT C8 3 C1 C12 S14 CONECT C9 4 C1 N7 H2 H3 CONECT C10 3 N7 C17 O25 CONECT C11 4 C2 N7 H4 H5 CONECT C12 3 C8 C13 H6 CONECT C13 3 C12 C15 C18 CONECT S14 2 C8 C15 CONECT C15 3 C13 S14 H7 CONECT C16 3 C20 C22 C24 CONECT C17 3 C10 C26 C31 CONECT C18 3 C13 C22 C27 CONECT N19 1 C20 CONECT C20 2 C16 N19 CONECT N21 2 C4 H8 CONECT C22 3 C16 C18 H10 CONECT O23 1 C5 CONECT C24 3 C16 C28 H11 CONECT O25 1 C10 CONECT C26 3 C17 C30 H12 CONECT C27 3 C18 C28 H13 CONECT C28 3 C24 C27 H14 CONECT C29 4 N3 H15 H16 H17 CONECT C30 3 C26 C33 H18 CONECT C31 3 C17 C32 H19 CONECT C32 3 C31 C33 H20 CONECT C33 3 C30 C32 H21 CONECT H1 1 C2 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C15 CONECT H8 1 N21 CONECT H10 1 C22 CONECT H11 1 C24 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C28 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C31 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 N6 END HET 10J 54 HETNAM 10J 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxoocta HETNAM 2 10J hydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}b HETNAM 3 10J enzonitrile FORMUL 10J C25 H21 N5 O2 S1 RESIDUE 10K 40 CONECT O 1 C12 CONECT S 2 C1 C4 CONECT C1 3 S C2 H1 CONECT N1 3 C12 C13 HN1 CONECT C2 3 C1 C3 H2 CONECT N2 3 N3 C13 HN2 CONECT C3 3 C2 C4 H3 CONECT N3 2 N2 C14 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 C8 C12 H11 H11A CONECT C12 3 O N1 C11 CONECT C13 3 N1 N2 C15 CONECT C14 3 N3 C15 C16 CONECT C15 3 C13 C14 H15 CONECT C16 4 C14 C17 C18 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C16 C17 H18 H18A CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN2 1 N2 END HET 10K 40 HETNAM 10K N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)p HETNAM 2 10K henyl]acetamide FORMUL 10K C18 H17 N3 O1 S1 RESIDUE 10L 17 CONECT N3 3 C3 H31N H32N CONECT C3 3 N3 C2 C4 CONECT C2 3 C3 C1 N9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C1' CONECT C1' 3 C1 N1' H1' CONECT N1' 2 C1' N9 CONECT N9 3 C2 N1' H9 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H4 1 C4 CONECT H9 1 N9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' END HET 10L 17 HETNAM 10L 1H-indazol-7-amine FORMUL 10L C7 H7 N3 RESIDUE 10M 75 CONECT O10 2 C22 HO10 CONECT C22 4 O10 C21 C11 H22 CONECT C21 4 C22 O9 C14 H21 CONECT O9 2 C21 HO9 CONECT C14 4 C21 O3 C12 H14 CONECT O3 2 C14 C15 CONECT C15 4 O3 C20 O4 H15 CONECT C20 4 C15 O8 C19 H20 CONECT O8 2 C20 HO8 CONECT C19 4 C20 O7 C18 H19 CONECT O7 2 C19 HO7 CONECT C18 4 C19 O6 C16 H18 CONECT O6 2 C18 HO6 CONECT C16 4 C18 C17 O4 H16 CONECT C17 4 C16 O5 H17 H17A CONECT O5 2 C17 HO5 CONECT O4 2 C15 C16 CONECT C12 4 C14 C13 O1 H12 CONECT C13 4 C12 O2 H13 H13A CONECT O2 2 C13 HO2 CONECT O1 2 C12 C11 CONECT C11 4 C22 O1 S H11 CONECT S 2 C11 C10 CONECT C10 4 S C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT HO10 1 O10 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HO9 1 O9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT HO8 1 O8 CONECT H19 1 C19 CONECT HO7 1 O7 CONECT H18 1 C18 CONECT HO6 1 O6 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO5 1 O5 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 10M 75 HETSYN 10M (2R,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-6-Decylsulfanyl-4, HETSYN 2 10M 5-dihydroxy-2-hydroxymethyl-tetrahydro-pyran-3-yloxy)-6 HETSYN 3 10M -hydroxymethyl-tetrahydro-pyran-3,4,5-triol, n-Decyl-be HETSYN 4 10M ta-D-thiomaltoside HETNAM 10M decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyr HETNAM 2 10M anoside FORMUL 10M C22 H42 O10 S1 RESIDUE 10N 51 CONECT N1 2 C2 C20 CONECT C2 3 N1 C3 H1 CONECT C3 3 C2 C4 C30 CONECT C4 3 C3 N5 C19 CONECT N5 3 C4 C6 H2 CONECT C6 4 N5 C7 H3 H4 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 N11 H7 CONECT N11 2 C10 C12 CONECT C12 3 C7 N11 N13 CONECT N13 3 C12 S14 C18 CONECT S14 4 N13 O15 O16 C17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT C17 4 S14 H8 H9 H10 CONECT C18 4 N13 H11 H12 H13 CONECT C19 3 C4 C20 C23 CONECT C20 3 N1 C19 N21 CONECT N21 3 C20 C22 H14 CONECT C22 3 N21 C23 C24 CONECT C23 3 C19 C22 H15 CONECT C24 3 C22 C25 C29 CONECT C25 3 C24 C26 H16 CONECT C26 3 C25 C27 H17 CONECT C27 3 C26 C28 H18 CONECT C28 3 C27 C29 H19 CONECT C29 3 C24 C28 H20 CONECT C30 2 C3 N31 CONECT N31 1 C30 CONECT H1 1 C2 CONECT H2 1 N5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 N21 CONECT H15 1 C23 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C29 END HET 10N 51 HETNAM 10N N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl) HETNAM 2 10N amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide FORMUL 10N C22 H20 N6 O2 S1 RESIDUE 10O 55 CONECT C1 4 C2 N2 C5 C6 CONECT C2 4 C1 C4 C7 H1 CONECT N1 3 C3 C4 C15 CONECT C3 3 N1 N2 N5 CONECT C4 3 C2 N1 O1 CONECT N2 3 C1 C3 H23 CONECT C5 3 C1 C8 S1 CONECT N3 3 C6 C7 C11 CONECT C6 4 C1 N3 H2 H3 CONECT C7 4 C2 N3 H4 H5 CONECT C8 3 C5 C9 H6 CONECT C9 3 C8 C10 C12 CONECT S1 2 C5 C10 CONECT C10 3 C9 S1 H7 CONECT C11 3 N3 N6 C18 CONECT N4 1 C13 CONECT N5 2 C3 H8 CONECT C12 3 C9 C14 C17 CONECT C13 2 N4 C16 CONECT O1 1 C4 CONECT N6 2 C11 C20 CONECT C14 3 C12 C16 H10 CONECT C15 4 N1 H11 H12 H13 CONECT C16 3 C13 C14 C21 CONECT C17 3 C12 C19 H14 CONECT C18 3 C11 C22 H15 CONECT C19 3 C17 C21 H16 CONECT C20 3 N6 C23 O2 CONECT C21 3 C16 C19 H17 CONECT C22 3 C18 C23 H18 CONECT C23 3 C20 C22 H19 CONECT O2 2 C20 C24 CONECT C24 4 O2 H20 H21 H22 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 N5 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 N2 END HET 10O 55 HETNAM 10O 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3- HETNAM 2 10O methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl HETNAM 3 10O ]thiophen-3-yl}benzonitrile FORMUL 10O C24 H22 N6 O2 S1 RESIDUE 10P 54 CONECT N22 3 C3 HN22 HN2A CONECT C3 4 N22 C4 C2 H3 CONECT C4 3 C3 O24 N23 CONECT O24 1 C4 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 C5 C9 CONECT C5 3 C1 C6 H5 CONECT C9 3 C1 C8 H9 CONECT C6 3 C5 C7 H6 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT N23 3 C4 C10 C16 CONECT C10 4 N23 C11 C14 H10 CONECT C11 3 C10 O25 N26 CONECT O25 1 C11 CONECT C14 4 C10 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N23 C15 H16 H16A CONECT C12 4 C13 N26 H12 H12A CONECT C13 3 C12 C17 C21 CONECT C17 3 C13 N27 H17 CONECT C18 4 N27 H18 H18A H18B CONECT C19 3 C20 N27 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 H21 CONECT N26 3 C11 C12 HN26 CONECT N27 3 C17 C18 C19 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN26 1 N26 END HET 10P 54 HETNAM 10P D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-pr HETNAM 2 10P olinamide FORMUL 10P C21 H27 N4 O2 1+ RESIDUE 10Q 52 CONECT C1 4 C2 N2 C5 C6 CONECT C2 4 C1 C4 C7 H1 CONECT N1 3 C3 C4 C17 CONECT C3 3 N1 N2 N5 CONECT C4 3 C2 N1 O1 CONECT N2 3 C1 C3 H20 CONECT C5 3 C1 C8 S1 CONECT N3 3 C6 C7 C11 CONECT C6 4 C1 N3 H2 H3 CONECT C7 4 C2 N3 H4 H5 CONECT C8 3 C5 C9 H6 CONECT C9 3 C8 C10 C12 CONECT S1 2 C5 C10 CONECT C10 3 C9 S1 H7 CONECT C11 3 N3 C13 N6 CONECT N4 1 C14 CONECT N5 2 C3 H8 CONECT C12 3 C9 C16 C19 CONECT C13 3 C11 C15 C24 CONECT C14 2 N4 C18 CONECT O1 1 C4 CONECT C15 3 C13 C22 H10 CONECT C16 3 C12 C18 H11 CONECT C17 4 N1 H12 H13 H14 CONECT C18 3 C14 C16 C23 CONECT N6 2 C11 C20 CONECT C19 3 C12 C21 H15 CONECT C20 3 N6 C22 H16 CONECT C21 3 C19 C23 H17 CONECT C22 3 C15 C20 H18 CONECT C23 3 C18 C21 H19 CONECT C24 2 C13 N7 CONECT N7 1 C24 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 N5 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 N2 END HET 10Q 52 HETNAM 10Q 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-i HETNAM 2 10Q mino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin HETNAM 3 10Q -6-yl}pyridine-3-carbonitrile FORMUL 10Q C24 H19 N7 O1 S1 RESIDUE 10R 73 CONECT O1 2 C9 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C23 C24 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C25 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C27 HO4 CONECT C5 4 C4 C9 H5 H5A CONECT C6 4 C9 C10 H6 H6A CONECT C7 4 C8 C9 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 O1 C5 C6 C7 CONECT C10 4 C6 H10 H10A H10B CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 O2 C22 H23 H23A CONECT C24 4 O2 C25 H24 H24A CONECT C25 4 O3 C24 C26 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 O4 C26 H27 H27A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HB10 1 B10 CONECT H25 1 C25 CONECT H2 1 C2 CONECT H22 1 C22 CONECT H2A 1 C2 CONECT H22A 1 C22 CONECT H3 1 C3 CONECT H23 1 C23 CONECT H3A 1 C3 CONECT H23A 1 C23 CONECT H4 1 C4 CONECT H24 1 C24 CONECT H4A 1 C4 CONECT H24A 1 C24 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H26 1 C26 CONECT H6A 1 C6 CONECT H26A 1 C26 CONECT H7 1 C7 CONECT H27 1 C27 CONECT H7A 1 C7 CONECT H27A 1 C27 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HB1 1 B1 CONECT HB2 1 B2 CONECT HB3 1 B3 CONECT HB4 1 B4 CONECT HB5 1 B5 CONECT HB6 1 B6 CONECT HB7 1 B7 CONECT HB8 1 B8 CONECT HB9 1 B9 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET 10R 73 HETNAM 10R 1-(2-[(R)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydr HETNAM 2 10R oxyheptyl)-1,12-dicarba-closo-dodecaborane FORMUL 10R C17 H42 B10 O4 RESIDUE 10S 73 CONECT O1 2 C9 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C23 C24 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C25 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C27 HO4 CONECT C5 4 C4 C9 H5 H5A CONECT C6 4 C9 C10 H6 H6A CONECT C7 4 C8 C9 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 O1 C5 C6 C7 CONECT C10 4 C6 H10 H10A H10B CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 O2 C22 H23 H23A CONECT C24 4 O2 C25 H24 H24A CONECT C25 4 O3 C24 C26 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 O4 C26 H27 H27A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HB10 1 B10 CONECT H25 1 C25 CONECT H2 1 C2 CONECT H22 1 C22 CONECT H2A 1 C2 CONECT H22A 1 C22 CONECT H3 1 C3 CONECT H23 1 C23 CONECT H3A 1 C3 CONECT H23A 1 C23 CONECT H4 1 C4 CONECT H24 1 C24 CONECT H4A 1 C4 CONECT H24A 1 C24 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H26 1 C26 CONECT H6A 1 C6 CONECT H26A 1 C26 CONECT H7 1 C7 CONECT H27 1 C27 CONECT H7A 1 C7 CONECT H27A 1 C27 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HB1 1 B1 CONECT HB2 1 B2 CONECT HB3 1 B3 CONECT HB4 1 B4 CONECT HB5 1 B5 CONECT HB6 1 B6 CONECT HB7 1 B7 CONECT HB8 1 B8 CONECT HB9 1 B9 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET 10S 73 HETNAM 10S 1-(2-[(S)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydr HETNAM 2 10S oxyheptyl)-1,12-dicarba-closo-dodecaborane FORMUL 10S C17 H42 B10 O4 RESIDUE 10T 47 CONECT C4 4 C5 C2 H4 H4A CONECT C5 3 C4 C17 N6 CONECT C7 3 C8 C12 N6 CONECT C8 4 C7 H8 H8A H8B CONECT C13 3 O14 O15 C12 CONECT C17 3 C5 C16 C18 CONECT C20 3 C21 C26 C16 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 4 C23 H24 H24A H24B CONECT C26 3 C20 C25 H26 CONECT O14 1 C13 CONECT O15 2 C13 HO15 CONECT C12 3 C7 C13 C16 CONECT C16 3 C17 C20 C12 CONECT C23 3 C22 C24 C25 CONECT C25 3 C26 C23 H25 CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 HN19 HN1A CONECT C2 4 C4 C1 C3 H2 CONECT C1 4 C2 H1 H1A H1B CONECT C3 4 C2 H3 H3A H3B CONECT N6 2 C5 C7 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT HO15 1 O15 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN19 1 N19 CONECT HN1A 1 N19 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 END HET 10T 47 HETSYN 10T TAK-986 HETNAM 10T 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methyl HETNAM 2 10T propyl)pyridine-3-carboxic acid FORMUL 10T C19 H24 N2 O2 RESIDUE 10U 56 CONECT C14 3 O32 C15 N1 CONECT O32 1 C14 CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C21 C18 H17 CONECT C21 4 C17 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C17 C19 H18 H18A CONECT N1 3 C14 C2 C5 CONECT C2 4 N1 C7 C3 H2 CONECT C7 3 C2 O22 N23 CONECT O22 1 C7 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 N1 C4 H5 H5A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C31 C27 CONECT C31 3 C28 N49 N48 CONECT N49 2 C31 HN49 CONECT N48 3 C31 HN48 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN49 1 N49 CONECT HN48 1 N48 CONECT HN4A 1 N48 CONECT H27 1 C27 CONECT H26 1 C26 END HET 10U 56 HETSYN 10U (2S)-1-[cyclopentylamino)acetyl-N-{4-[amino(imino)methy HETSYN 2 10U l]benzyl}pyrrolidine-2-carboxamide HETNAM 10U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)et HETNAM 2 10U hanoyl)pyrrolidine-2-carboxamide FORMUL 10U C20 H29 N5 O2 RESIDUE 10V 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C17 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 C8 C10 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 S1 C11 CONECT S1 2 C9 C10 CONECT C10 3 C7 S1 H6 CONECT C11 4 C9 C12 N2 C15 CONECT C12 4 C11 C13 C18 H7 CONECT C13 3 C12 N1 O1 CONECT N1 3 C13 C14 C16 CONECT C14 3 N1 N2 N3 CONECT N2 3 C11 C14 H23 CONECT N3 2 C14 H8 CONECT C15 4 C11 N5 H10 H11 CONECT C16 4 N1 H12 H13 H14 CONECT O1 1 C13 CONECT C17 2 C3 N4 CONECT N4 1 C17 CONECT C18 4 C12 N5 H15 H16 CONECT N5 3 C15 C18 C21 CONECT C19 3 C20 C24 H17 CONECT C20 3 C19 C21 O2 CONECT C21 3 N5 C20 N6 CONECT C23 3 C24 N6 H18 CONECT C24 3 C19 C23 H19 CONECT C25 4 O2 H20 H21 H22 CONECT O2 2 C20 C25 CONECT N6 2 C21 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 N3 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 N2 END HET 10V 55 HETNAM 10V 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3- HETNAM 2 10V methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl HETNAM 3 10V ]thiophen-3-yl}benzonitrile FORMUL 10V C24 H22 N6 O2 S1 RESIDUE 10W 52 CONECT C1 3 N1 O1 C4 CONECT N1 3 C1 C2 C3 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C5 H21 CONECT N3 2 C2 H1 CONECT C3 4 N1 H3 H4 H5 CONECT O1 1 C1 CONECT C4 4 C1 C5 C7 H6 CONECT C5 4 N2 C4 C6 C8 CONECT C6 4 C5 N4 H7 H8 CONECT N4 3 C6 C7 C19 CONECT C7 4 C4 N4 H9 H10 CONECT C8 3 C5 C9 S1 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 S1 C12 CONECT S1 2 C8 C11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 F1 CONECT C16 3 C15 C17 H14 CONECT C17 3 C12 C16 H15 CONECT C18 2 C14 N5 CONECT N5 1 C18 CONECT F1 1 C15 CONECT C19 3 N4 C20 C24 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 H17 CONECT C22 3 C21 C23 H18 CONECT C23 3 C22 C24 H19 CONECT C24 3 C19 C23 H20 CONECT H1 1 N3 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C13 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 N2 END HET 10W 52 HETNAM 10W 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-ph HETNAM 2 10W enyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophe HETNAM 3 10W n-2-yl}benzonitrile FORMUL 10W C24 H20 F1 N5 O1 S1 RESIDUE 10X 51 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 4 CAA CAD H4 H5 CONECT CAD 3 CAH CAF H6 CONECT CAF 3 CAD CAO H7 CONECT CAO 4 CAF CAT H8 H9 CONECT CAT 4 CAO OAR CAU H10 CONECT OAR 2 CAT CAU CONECT CAU 4 CAT OAR CAP H11 CONECT CAP 4 CAU CAG H12 H13 CONECT CAG 3 CAP CAE H14 CONECT CAE 3 CAG CAI H15 CONECT CAI 4 CAE CAJ H16 H17 CONECT CAJ 4 CAI CAK H18 H19 CONECT CAK 4 CAJ CAL H20 H21 CONECT CAL 4 CAK CAM H22 H23 CONECT CAM 4 CAL CAN H24 H25 CONECT CAN 4 CAM CAQ H26 H27 CONECT CAQ 4 CAN CAS H28 H29 CONECT CAS 3 CAQ OAC OAB CONECT OAC 1 CAS CONECT OAB 2 CAS H30 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAD CONECT H7 1 CAF CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAT CONECT H11 1 CAU CONECT H12 1 CAP CONECT H13 1 CAP CONECT H14 1 CAG CONECT H15 1 CAE CONECT H16 1 CAI CONECT H17 1 CAI CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H20 1 CAK CONECT H21 1 CAK CONECT H22 1 CAL CONECT H23 1 CAL CONECT H24 1 CAM CONECT H25 1 CAM CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAQ CONECT H29 1 CAQ CONECT H30 1 OAB END HET 10X 51 HETNAM 10X (9Z)-11-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}und HETNAM 2 10X ec-9-enoic acid FORMUL 10X C18 H30 O3 RESIDUE 10Y 51 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C5 C7 H10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C8 4 C7 C9 H14 H15 CONECT C9 3 C8 C10 H16 CONECT C10 3 C9 C11 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C12 4 C11 O3 C13 H20 CONECT O3 2 C12 C13 CONECT C13 4 C12 O3 C14 H21 CONECT C14 4 C13 C15 H22 H23 CONECT C15 3 C14 C16 H24 CONECT C16 3 C15 C17 H25 CONECT C17 4 C16 C18 H26 H27 CONECT C18 4 C17 H28 H29 H30 CONECT H1 1 O2 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C14 CONECT H23 1 C14 CONECT H24 1 C15 CONECT H25 1 C16 CONECT H26 1 C17 CONECT H27 1 C17 CONECT H28 1 C18 CONECT H29 1 C18 CONECT H30 1 C18 END HET 10Y 51 HETNAM 10Y (9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}und HETNAM 2 10Y ec-9-enoic acid FORMUL 10Y C18 H30 O3 RESIDUE 10Z 52 CONECT C29 4 O28 H1 H2 H3 CONECT O28 2 C29 C27 CONECT C27 4 O28 C26 H4 H5 CONECT C26 4 C27 N25 H6 H7 CONECT N25 3 C26 C24 H8 CONECT C24 4 N25 C18 H10 H11 CONECT C18 3 C24 C20 C19 CONECT C20 3 C18 C22 H12 CONECT C22 3 C20 C23 H13 CONECT C23 3 C22 C21 N17 CONECT C21 3 C23 C19 H14 CONECT C19 3 C18 C21 H15 CONECT N17 3 C23 C8 H16 CONECT C8 3 N17 N10 N7 CONECT N10 2 C8 C12 CONECT C12 3 N10 C14 C11 CONECT C14 3 C12 C13 H17 CONECT C13 3 C14 C15 H18 CONECT C15 3 C13 C16 C2 CONECT C16 3 C15 C11 H19 CONECT C11 3 C12 C16 C9 CONECT C9 3 C11 N7 H20 CONECT N7 2 C8 C9 CONECT C2 3 C15 C4 C1 CONECT C4 3 C2 C6 H21 CONECT C6 3 C4 N5 H22 CONECT N5 2 C6 C3 CONECT C3 3 N5 C1 H23 CONECT C1 3 C2 C3 H24 CONECT H1 1 C29 CONECT H2 1 C29 CONECT H3 1 C29 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C26 CONECT H7 1 C26 CONECT H8 1 N25 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C21 CONECT H15 1 C19 CONECT H16 1 N17 CONECT H17 1 C14 CONECT H18 1 C13 CONECT H19 1 C16 CONECT H20 1 C9 CONECT H21 1 C4 CONECT H22 1 C6 CONECT H23 1 C3 CONECT H24 1 C1 END HET 10Z 52 HETNAM 10Z N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin- HETNAM 2 10Z 4-yl)quinazolin-2-amine FORMUL 10Z C23 H23 N5 O1 RESIDUE 110 78 CONECT N1 3 C1 C14 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT O3 2 C10 C9 CONECT C10 4 O3 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C9 3 O3 O2 C3 CONECT O2 1 C9 CONECT C14 3 N1 O4 C15 CONECT O4 1 C14 CONECT C17 3 C18 C16 H17 CONECT C18 3 C17 N3 C19 CONECT N3 3 C18 C15 C20 CONECT C15 3 C14 N3 C16 CONECT C16 3 C17 C15 H16 CONECT C21 4 C20 N4 H211 H212 CONECT C20 3 N3 C21 O5 CONECT S1 4 O6 O7 C22 N4 CONECT O6 1 S1 CONECT O7 1 S1 CONECT C24 3 C23 C29 H24 CONECT C23 3 C24 C22 C26 CONECT C22 4 S1 C23 H221 H222 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O5 1 C20 CONECT C19 4 C18 N4 H191 H192 CONECT N4 3 C21 S1 C19 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C2 4 C1 C4 C8 H2 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N2 C7 H6 CONECT N2 3 C6 HD21 HD22 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C2 C7 H81 H82 CONECT C3 4 C1 C9 O1 H3 CONECT O1 2 C3 HO1 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HD21 1 N2 CONECT HD22 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT HO1 1 O1 END HET 110 78 HETSYN 110 BCH-10556 HETNAM 110 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETH HETNAM 2 110 ANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6 HETNAM 3 110 -CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER FORMUL 110 C28 H38 N4 O7 S1 RESIDUE 111 53 CONECT O5 1 S2 CONECT S2 4 O5 O4 C13 N2 CONECT O4 1 S2 CONECT C13 4 S2 H131 H132 H133 CONECT N2 3 S2 C17 HN2 CONECT C17 4 N2 C11 C9 H17 CONECT C11 4 C17 N1 H111 H112 CONECT C9 4 C17 C8 H91 H92 CONECT C8 4 C9 C20 N1 H8 CONECT C20 3 C8 OB NA CONECT OB 1 C20 CONECT NA 3 C20 OA HNA CONECT OA 2 NA HOA CONECT N1 3 C11 C8 S1 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3 2 C4 C7 CONECT C7 4 O3 C10 H71 H72 CONECT C10 4 C7 C12 H101 H102 CONECT C12 4 C10 C14 H121 H122 CONECT C14 4 C12 H141 H142 H143 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN2 1 N2 CONECT H17 1 C17 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT HNA 1 NA CONECT HOA 1 OA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET 111 53 HETNAM 111 (1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO HETNAM 2 111 -(4S)-METHANESULFONYLAMINO-PYRROLIDINE FORMUL 111 C16 H25 N3 O7 S2 RESIDUE 112 54 CONECT NS 3 C2S HNS1 HNS2 CONECT C2S 3 NS O2S C1S CONECT O2S 1 C2S CONECT C1S 4 C2S S1G H1S1 H1S2 CONECT PG 4 S1G O2G O3G O3B CONECT S1G 2 C1S PG CONECT O2G 2 PG HOG2 CONECT O3G 1 PG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HNS1 1 NS CONECT HNS2 1 NS CONECT H1S1 1 C1S CONECT H1S2 1 C1S CONECT HOG2 1 O2G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 112 54 HETNAM 112 THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACE HETNAM 2 112 TAMIDYL-DIESTER FORMUL 112 C12 H19 N6 O13 P3 S1 RESIDUE 113 37 CONECT C1 3 C2 C6 O17 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 O16 CONECT O8 2 C3 C9 CONECT C9 3 O8 C10 C12 CONECT C10 3 C9 C11 C15 CONECT C11 3 C4 C10 O31 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 O14 C26 H13 CONECT O14 2 C13 C15 CONECT C15 4 C10 O14 O20 H15 CONECT O16 2 C6 H16 CONECT O17 2 C1 H17 CONECT C18 3 C5 O19 O30 CONECT O19 2 C18 H19 CONECT O20 2 C15 C22 CONECT C22 4 O20 H221 H222 H223 CONECT C26 4 C13 H261 H262 H263 CONECT O30 1 C18 CONECT O31 1 C11 CONECT H2 1 C2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 O16 CONECT H17 1 O17 CONECT H19 1 O19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET 113 37 HETNAM 113 7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H HETNAM 2 113 ,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID FORMUL 113 C15 H14 O8 RESIDUE 114 65 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT O3 2 C3 HO3 CONECT O5 2 C5 HO5 CONECT O14 2 C14 C18 CONECT O18 1 C18 CONECT C1 3 O1A O1B C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C13 H8 CONECT C9 4 C8 C10 C9A H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 O14 C15 C13 H14 CONECT C13 4 C8 C12 C14 H13 CONECT C9A 4 C9 H9A1 H9A2 H9A3 CONECT C18 3 O14 O18 C19 CONECT C19 4 C18 C20 C22 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C19 H221 H222 H223 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9A3 1 C9A CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET 114 65 HETSYN 114 Hydrolyzed Compactin; Hydrolyzed Mevastatin HETNAM 114 (3R,5R)-3,5-dihydroxy-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2 HETNAM 2 114 S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthal HETNAM 3 114 en-1-yl]heptanoic acid FORMUL 114 C23 H36 O6 RESIDUE 115 58 CONECT C10 3 C15 C11 C8 CONECT C15 3 C10 C14 N1 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C8 3 C10 C9 C81 CONECT C9 3 C8 N1 C7 CONECT N1 3 C15 C9 C91 CONECT C83 3 C82 C84 H83 CONECT C82 3 C83 C81 H82 CONECT C81 3 C8 C82 C86 CONECT C86 3 C81 C85 H86 CONECT C85 3 C86 C84 H85 CONECT C84 3 C83 C85 F1 CONECT F1 1 C84 CONECT O1B 2 C1 H1B CONECT O1A 1 C1 CONECT O3 2 C3 HO3 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C9 C6 H71 H72 CONECT C91 4 N1 C92 C93 H91 CONECT C92 4 C91 H921 H922 H923 CONECT C93 4 C91 H931 H932 H933 CONECT O5 2 C5 HO5 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H83 1 C83 CONECT H82 1 C82 CONECT H86 1 C86 CONECT H85 1 C85 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT HO5 1 O5 END HET 115 58 HETSYN 115 FLUVASTATIN HETNAM 115 7-[3-(4-FLUORO-PHENYL)-1-ISOPROPYL-1H-INDOL-2-YL]-3,5-D HETNAM 2 115 IHYDROXY-HEPTANOIC ACID FORMUL 115 C24 H28 F1 N1 O4 RESIDUE 116 69 CONECT C14 4 O13 H141 H142 H143 CONECT O13 2 C14 C13 CONECT C13 4 O13 C11 H131 H132 CONECT C15 4 C17 C16 C12 H15 CONECT C17 4 C15 H171 H172 H173 CONECT C16 4 C15 H161 H162 H163 CONECT C8 3 C10 C11 C81 CONECT C10 3 C8 C9 C7 CONECT C9 3 C10 N1 C91 CONECT N1 2 C9 C12 CONECT C12 3 C15 N1 C11 CONECT C11 3 C13 C8 C12 CONECT C83 3 C82 C84 H83 CONECT C82 3 C83 C81 H82 CONECT C81 3 C8 C82 C86 CONECT C86 3 C81 C85 H86 CONECT C85 3 C86 C84 H85 CONECT C84 3 C83 C85 F1 CONECT F1 1 C84 CONECT O1B 1 C1 CONECT O1A 2 C1 H1A CONECT O3 2 C3 HO3 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C10 C6 H71 H72 CONECT C91 4 C9 C92 C93 H91 CONECT C92 4 C91 H921 H922 H923 CONECT C93 4 C91 H931 H932 H933 CONECT O5 2 C5 HO5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H83 1 C83 CONECT H82 1 C82 CONECT H86 1 C86 CONECT H85 1 C85 CONECT H1A 1 O1A CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT HO5 1 O5 END HET 116 69 HETSYN 116 CERIVASTATIN HETNAM 116 7-[4-(4-FLUORO-PHENYL)-5-HYDROXYMETHYL-2,6-DIISOPROPYL- HETNAM 2 116 PYRIDIN-3-YL]-3,5-DIHYDROXY-HEPTANOIC ACID FORMUL 116 C26 H36 F1 N1 O5 RESIDUE 117 76 CONECT C17 3 C12 C16 H17 CONECT C12 3 C17 C13 C10 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C17 C15 H16 CONECT C83 3 C82 C84 H83 CONECT C82 3 C83 C81 H82 CONECT C81 3 C82 C86 C8 CONECT C86 3 C81 C85 H86 CONECT C85 3 C86 C84 H85 CONECT C84 3 C83 C85 F1 CONECT F1 1 C84 CONECT C8 3 C81 N1 C10 CONECT C19 3 C20 C24 N2 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O1B 2 C1 H1B CONECT O1A 1 C1 CONECT O3 2 C3 HO3 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 C3 H21A H22A CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N1 H71 H72 CONECT N1 3 C8 C7 C9 CONECT C10 3 C12 C8 C11 CONECT C11 3 C10 C18 C9 CONECT C18 3 C11 N2 O18 CONECT N2 3 C19 C18 HN2 CONECT O18 1 C18 CONECT C9 3 N1 C11 C91 CONECT C91 4 C9 C93 C92 H91 CONECT C93 4 C91 H931 H932 H933 CONECT C92 4 C91 H921 H922 H923 CONECT O5 2 C5 HO5 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H83 1 C83 CONECT H82 1 C82 CONECT H86 1 C86 CONECT H85 1 C85 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H91 1 C91 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT HO5 1 O5 END HET 117 76 HETSYN 117 ATORVASTATIN HETNAM 117 7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCAR HETNAM 2 117 BAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID FORMUL 117 C33 H35 F1 N2 O5 RESIDUE 118 45 CONECT SB 4 C1A C1C C1D C1B CONECT C1A 3 SB C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1C 3 SB C6C C2C CONECT C6C 3 C1C C5C H6C CONECT C5C 3 C6C C4C H5C CONECT C4C 3 C5C C3C H4C CONECT C3C 3 C4C C2C H3C CONECT C2C 3 C1C C3C H2C CONECT C1D 3 SB C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D H4D CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT C6B 3 C5B C1B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B C2B H3B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 SB C6B C2B CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H6C 1 C6C CONECT H5C 1 C5C CONECT H4C 1 C4C CONECT H3C 1 C3C CONECT H2C 1 C2C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B END HET 118 45 HETNAM 118 TETRAPHENYLANTIMONIUM ION FORMUL 118 C24 H20 Sb1 1+ RESIDUE 119 45 CONECT P 4 C1A C1C C1D C1B CONECT C1A 3 P C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1C 3 P C6C C2C CONECT C6C 3 C1C C5C H6C CONECT C5C 3 C6C C4C H5C CONECT C4C 3 C5C C3C H4C CONECT C3C 3 C4C C2C H3C CONECT C2C 3 C1C C3C H2C CONECT C1D 3 P C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D H4D CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT C6B 3 C5B C1B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B C2B H3B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 P C6B C2B CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H6C 1 C6C CONECT H5C 1 C5C CONECT H4C 1 C4C CONECT H3C 1 C3C CONECT H2C 1 C2C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B END HET 119 45 HETNAM 119 TETRAPHENYLPHOSPHONIUM ION FORMUL 119 C24 H20 P1 1+ RESIDUE 11A 35 CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT CAD 4 CAA CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 3 CAL OAC OAB CONECT OAC 2 CAM HAC CONECT OAB 1 CAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAC 1 OAC END HET 11A 35 HETNAM 11A UNDECANOIC ACID FORMUL 11A C11 H22 O2 RESIDUE 11B 66 CONECT C39 3 C40 C38 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C38 H43 CONECT C38 3 C39 C43 C35 CONECT C35 4 C38 O34 H351 H352 CONECT O34 2 C35 C32 CONECT C32 3 O34 O33 N31 CONECT O33 1 C32 CONECT N31 3 C32 C25 HN31 CONECT C25 4 N31 C26 P24 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT P24 4 C25 O36 O37 O23 CONECT O36 1 P24 CONECT O37 2 P24 HO37 CONECT O23 2 P24 C1 CONECT C1 4 O23 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N9 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N12 N11 CONECT N12 2 C10 HN12 CONECT N11 3 C10 H111 H112 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN31 1 N31 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HO37 1 O37 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN12 1 N12 CONECT H111 1 N11 CONECT H112 1 N11 END HET 11B 66 HETNAM 11B (5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HY HETNAM 2 11B DROXY-3-OXO-5-PENTYL-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHA HETNAM 3 11B NONAN-9-OIC ACID 6-OXIDE FORMUL 11B C23 H31 N4 O7 P1 RESIDUE 11C 22 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAF HB HBA CONECT OAB 2 CAI HOAB CONECT OAD 1 CAI CONECT CAF 4 CB CAG HAF HAFA CONECT CAG 4 CAF CAI HAG HAGA CONECT CAI 3 OAB OAD CAG CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOAB 1 OAB CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HOXT 1 OXT END HET 11C 22 HETSYN 11C D-2-aminoadipate HETNAM 11C (2R)-2-aminohexanedioic acid FORMUL 11C C6 H11 N1 O4 RESIDUE 11D 64 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 S14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 N11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 H10 CONECT N11 3 C7 C12 C13 CONECT C12 4 N11 H12 H12A H12B CONECT C13 4 N11 H13 H13A H13B CONECT S14 4 C4 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 3 C27 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 HO30 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO30 1 O30 END HET 11D 64 HETSYN 11D 11-(Dansylamino)undecanoic acid HETNAM 11D 11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)u HETNAM 2 11D ndecanoic acid FORMUL 11D C23 H34 N2 O4 S1 RESIDUE 11E 26 CONECT O3 2 C9 H1 CONECT C9 3 O3 O2 C8 CONECT O2 1 C9 CONECT C8 4 C9 N1 H2 H3 CONECT N1 3 C8 C7 H4 CONECT C7 3 N1 O1 C3 CONECT O1 1 C7 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H5 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 S1 C6 CONECT S1 2 C5 C10 CONECT C6 3 C5 C1 N2 CONECT C1 3 C2 C6 H7 CONECT N2 2 C6 C10 CONECT C10 3 S1 N2 N3 CONECT N3 3 C10 H8 H9 CONECT H1 1 O3 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 N1 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C1 CONECT H8 1 N3 CONECT H9 1 N3 END HET 11E 26 HETNAM 11E N-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine FORMUL 11E C10 H9 N3 O3 S1 RESIDUE 11F 49 CONECT C1K 3 C1I C1V H1K CONECT C1I 3 C1K C1H H1I CONECT C1H 3 C1I C1J H1H CONECT C1J 3 C1H C1L H1J CONECT C1L 3 C1J C1V H1L CONECT C1V 3 C1K C1L C1Z CONECT C1Z 3 C1V C1Y C1N CONECT C1Y 3 C1Z C1O O1R CONECT C1O 3 C1Y C1W H1O CONECT O1R 2 C1Y C1A CONECT C1A 4 O1R H1A H1AA H1AB CONECT C1N 3 C1Z C1M H1N CONECT C1M 3 C1N C1W H1M CONECT C1W 3 C1O C1M C2A CONECT C2A 4 C1W C1C C1G H2A CONECT C1C 4 C2A H1C H1CA H1CB CONECT C1G 2 C2A C1F CONECT C1F 2 C1G C5 CONECT C5 3 C1F C6 C4 CONECT C6 3 C5 C1B N1 CONECT C1B 4 C6 H1B H1BA H1BB CONECT N1 2 C6 C2 CONECT C2 3 N1 N1D N3 CONECT N1D 3 C2 HN1D HN1A CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N1E CONECT N1E 3 C4 HN1E HN1B CONECT H1K 1 C1K CONECT H1I 1 C1I CONECT H1H 1 C1H CONECT H1J 1 C1J CONECT H1L 1 C1L CONECT H1O 1 C1O CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1N 1 C1N CONECT H1M 1 C1M CONECT H2A 1 C2A CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1CB 1 C1C CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT HN1D 1 N1D CONECT HN1A 1 N1D CONECT HN1E 1 N1E CONECT HN1B 1 N1E END HET 11F 49 HETSYN 11F 2,4-Diamino-5-[3S-(3-methoxy-4-phenylphenyl)but-1-ynyl] HETSYN 2 11F -6-methylpyrimidine HETNAM 11F 5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-meth HETNAM 2 11F ylpyrimidine-2,4-diamine FORMUL 11F C22 H22 N4 O1 RESIDUE 11G 39 CONECT O18 1 C8 CONECT C8 3 O18 N7 C9 CONECT N7 3 C8 C19 C2 CONECT C19 4 N7 H1 H2 H3 CONECT C2 3 N7 C3 C1 CONECT C9 4 C8 C16 N10 H4 CONECT C16 4 C9 C17 H5 H6 CONECT C17 4 C16 H7 H8 H9 CONECT N10 3 C9 C11 C3 CONECT C11 4 N10 C15 C12 H10 CONECT C15 4 C11 C14 H11 H12 CONECT C14 4 C15 C13 H13 H14 CONECT C13 4 C14 C12 H15 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C3 3 C2 N10 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 H19 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 H20 CONECT H1 1 C19 CONECT H2 1 C19 CONECT H3 1 C19 CONECT H4 1 C9 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C11 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C5 CONECT H20 1 C1 END HET 11G 39 HETNAM 11G (7R)-8-cyclopentyl-7-ethyl-5-methyl-7,8-dihydropteridin HETNAM 2 11G -6(5H)-one FORMUL 11G C14 H20 N4 O1 RESIDUE 11H 32 CONECT O01 1 S02 CONECT S02 4 O01 O03 O04 C05 CONECT O03 1 S02 CONECT O04 2 S02 H7 CONECT C05 3 S02 C06 C24 CONECT C06 3 C05 C07 H1 CONECT C07 3 C06 C08 H2 CONECT C08 3 C07 C09 C23 CONECT C09 3 C08 O10 C11 CONECT O10 1 C09 CONECT C11 3 C09 C12 C16 CONECT C12 3 C11 C13 C21 CONECT C13 3 C12 C14 H3 CONECT C14 3 C13 C15 H4 CONECT C15 3 C14 C16 S17 CONECT C16 3 C11 C15 H5 CONECT S17 4 C15 O18 O19 O20 CONECT O18 1 S17 CONECT O19 2 S17 H8 CONECT O20 1 S17 CONECT C21 3 C12 O22 C23 CONECT O22 1 C21 CONECT C23 3 C08 C21 C24 CONECT C24 3 C05 C23 H6 CONECT H1 1 C06 CONECT H2 1 C07 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 C16 CONECT H6 1 C24 CONECT H7 1 O04 CONECT H8 1 O19 END HET 11H 32 HETNAM 11H 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid FORMUL 11H C14 H8 O8 S2 RESIDUE 11J 36 CONECT I 1 C1 CONECT N 3 C7 C8 HN CONECT O 1 C7 CONECT C1 3 I C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N O C2 CONECT C8 3 N C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET 11J 36 HETNAM 11J N-biphenyl-3-yl-2-iodobenzamide FORMUL 11J C19 H14 I1 N1 O1 RESIDUE 11K 52 CONECT N1 3 N2 CAX HN1 CONECT N2 2 N1 CAW CONECT N3 3 CAT CAW HN3 CONECT N4 3 CAL CAM CAN CONECT OAA 1 CAT CONECT CAB 3 CAD CAU HAB CONECT CAC 3 CAE CAU HAC CONECT CAD 3 CAB CAV HAD CONECT CAE 3 CAC CAV HAE CONECT CAF 3 CAW CAX HAF CONECT CAG 4 CAH CAL HAG HAGA CONECT CAH 4 CAG CAM HAH HAHA CONECT CAI 4 CAN OAS HAI HAIA CONECT CAJ 4 CAK CAY HAJ HAJA CONECT CAK 4 CAJ CAY HAK HAKA CONECT CAL 4 N4 CAG HAL HALA CONECT CAM 4 N4 CAH HAM HAMA CONECT CAN 4 N4 CAI HAN HANA CONECT CAO 4 CAT CAU HAO HAOA CONECT OAS 2 CAI CAV CONECT CAT 3 N3 OAA CAO CONECT CAU 3 CAB CAC CAO CONECT CAV 3 CAD CAE OAS CONECT CAW 3 N2 N3 CAF CONECT CAX 3 N1 CAF CAY CONECT CAY 4 CAJ CAK CAX HAY CONECT HN3 1 N3 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAY 1 CAY CONECT HN1 1 N1 END HET 11K 52 HETNAM 11K N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(2-pyrrolidin-1- HETNAM 2 11K ylethoxy)phenyl]acetamide FORMUL 11K C20 H26 N4 O2 RESIDUE 11M 53 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C30 CONECT C8 4 C15 O13 H8 H8A CONECT C10 4 C15 C11 H10 H10A CONECT C13 4 N22 C14 H13 H13A CONECT C15 4 C8 C10 C2 C14 CONECT C17 3 N22 O61 C39 CONECT C22 3 C42 S44 S59 CONECT C24 3 C42 C25 H24 CONECT C26 3 C25 C27 H26 CONECT C1 3 C6 C2 H1 CONECT C2 3 C15 C1 C3 CONECT C3 3 C4 C2 O13 CONECT O13 2 C8 C3 CONECT C11 4 C10 N22 H11 H11A CONECT N22 3 C13 C17 C11 CONECT C14 4 C13 C15 H14 H14A CONECT O61 1 C17 CONECT C30 4 C6 N64 H30 H30A CONECT N64 3 C30 HN64 HN6A CONECT C39 3 C17 C41 S44 CONECT C41 3 C39 C42 C27 CONECT C42 3 C22 C24 C41 CONECT S44 2 C22 C39 CONECT C25 3 C24 C26 H25 CONECT C27 3 C26 C41 H27 CONECT S59 2 C22 C29 CONECT C29 4 S59 H29 H29A H29B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HN64 1 N64 CONECT HN6A 1 N64 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 11M 53 HETNAM 11M 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbony HETNAM 2 11M l}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine FORMUL 11M C23 H24 N2 O2 S2 RESIDUE 11N 50 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C15 CONECT C6 3 C5 C1 H6 CONECT C7 4 C8 C10 C3 C14 CONECT C8 4 C7 O15 H8 H8A CONECT C10 4 C7 C11 H10 H10A CONECT C13 4 N22 C14 H13 H13A CONECT C15 4 C5 N33 H15 H15A CONECT C17 3 N22 O37 C19 CONECT C20 3 C19 C41 H20 CONECT C22 3 C41 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C26 3 C41 C25 H26 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 O15 CONECT C3 3 C4 C7 C2 CONECT O15 2 C8 C2 CONECT C11 4 C10 N22 H11 H11A CONECT N22 3 C13 C17 C11 CONECT C14 4 C7 C13 H14 H14A CONECT N33 3 C15 HN33 HN3A CONECT O37 1 C17 CONECT C19 3 C17 C20 H19 CONECT C41 3 C20 C22 C26 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 END HET 11N 50 HETNAM 11N 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperid HETNAM 2 11N in]-5-yl]methanamine FORMUL 11N C22 H24 N2 O2 RESIDUE 11O 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 4 C10 C12 O21 H111 CONECT C12 4 C11 C13 O22 H121 CONECT C13 4 C12 C14 O22 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C1 CONECT O20 2 C1 H2O1 CONECT O21 2 C11 H211 CONECT O22 2 C12 C13 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H2O1 1 O20 CONECT H211 1 O21 END HET 11O 54 HETNAM 11O (TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID FORMUL 11O C18 H32 O4 RESIDUE 11P 32 CONECT O5 2 P4 HO5 CONECT O6 1 P4 CONECT O7 2 P4 HO7 CONECT O8 2 P1 HO8 CONECT P4 4 O5 O6 O7 C1 CONECT C1 4 P4 O2 P1 C3 CONECT O2 2 C1 HO2 CONECT P1 4 O8 C1 O10 O9 CONECT O10 1 P1 CONECT O9 2 P1 HO9 CONECT C3 4 C1 C16 C27 H3 CONECT C16 4 C3 C17 H161 H162 CONECT C17 4 C16 C23 H171 H172 CONECT C23 3 C17 C26 C27 CONECT C26 3 C23 C29 H26 CONECT C29 3 C26 N25 H29 CONECT N25 2 C29 C28 CONECT C28 3 N25 C27 H28 CONECT C27 3 C3 C23 C28 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO2 1 O2 CONECT HO9 1 O9 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H28 1 C28 END HET 11P 32 HETNAM 11P [(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl(hydroxy) HETNAM 2 11P methylene]bis(phosphonic acid) FORMUL 11P C9 H13 N1 O7 P2 RESIDUE 11Q 36 CONECT N 3 CA CX CD CONECT CA 4 N C CB H2 CONECT C 3 CA O OXT CONECT CB 4 CA CG H4 H5 CONECT O 1 C CONECT CX 4 N C1 H6 H7 CONECT C1 4 CX C6 C2 H8 CONECT C6 4 C1 C5 H9 H10 CONECT C5 4 C6 C4 H11 H12 CONECT C4 4 C5 C3 H13 H14 CONECT C3 4 C4 C2 H15 H16 CONECT C2 4 C1 C3 H17 H18 CONECT CD 4 N CG H19 H20 CONECT CG 4 CB CD H21 H22 CONECT H2 1 CA CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 CX CONECT H7 1 CX CONECT H8 1 C1 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C3 CONECT H16 1 C3 CONECT H17 1 C2 CONECT H18 1 C2 CONECT H19 1 CD CONECT H20 1 CD CONECT H21 1 CG CONECT H22 1 CG CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 11Q 36 HETNAM 11Q 1-(cyclohexylmethyl)-L-proline FORMUL 11Q C12 H21 N1 O2 RESIDUE 11R 135 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CX6 CONECT CX6 4 OL5 CX5 HX61 HX62 CONECT CX5 4 CX6 CX4 HX51 HX52 CONECT CX4 4 CX5 CX3 HX41 HX42 CONECT CX3 4 CX4 CX2 HX31 HX32 CONECT CX2 4 CX3 CL6 HX21 HX22 CONECT CL6 4 CX2 CL5 HL61 HL62 CONECT CL5 4 CL6 CL4 HL51 HL52 CONECT CL4 4 CL5 CL3 HL41 HL42 CONECT CL3 4 CL4 CL2 HL31 HL32 CONECT CL2 4 CL3 CL1 HL21 HL22 CONECT CL1 4 CL2 CAL HL11 HL12 CONECT CAL 3 CL1 CAK CAM CONECT CAK 4 CAL CAJ CAB HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CAI 3 CAJ CAH HAI CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 4 NAA CAM HAN HAN1 CONECT CAM 3 CAL CAN HAM CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HCK HCK1 CONECT CCJ 4 CCK CCI HCJ HCJ1 CONECT CCI 3 CCJ CCH HCI CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HCH CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HCE HCE1 CONECT CCD 4 CCE CCC HCD HCD1 CONECT CCC 4 CCD CCB HCC HCC1 CONECT CCB 4 CCC NCA HCB HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HBK HBK1 CONECT CBJ 4 CBK CBI HBJ HBJ1 CONECT CBI 4 CBJ CBH HBI HBI1 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HBH HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HBE HBE1 CONECT CBD 4 CBE CBC HBD HBD1 CONECT CBC 4 CBD CBB HBC HBC1 CONECT CBB 4 CBC NBA HBB HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HX61 1 CX6 CONECT HX62 1 CX6 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT HX41 1 CX4 CONECT HX42 1 CX4 CONECT HX31 1 CX3 CONECT HX32 1 CX3 CONECT HX21 1 CX2 CONECT HX22 1 CX2 CONECT HL61 1 CL6 CONECT HL62 1 CL6 CONECT HL51 1 CL5 CONECT HL52 1 CL5 CONECT HL41 1 CL4 CONECT HL42 1 CL4 CONECT HL31 1 CL3 CONECT HL32 1 CL3 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HL11 1 CL1 CONECT HL12 1 CL1 CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAN 1 CAN CONECT HAN1 1 CAN CONECT HAM 1 CAM CONECT HCK 1 CCK CONECT HCK1 1 CCK CONECT HCJ 1 CCJ CONECT HCJ1 1 CCJ CONECT HCI 1 CCI CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HCE1 1 CCE CONECT HCD 1 CCD CONECT HCD1 1 CCD CONECT HCC 1 CCC CONECT HCC1 1 CCC CONECT HCB 1 CCB CONECT HCB1 1 CCB CONECT HBK 1 CBK CONECT HBK1 1 CBK CONECT HBJ 1 CBJ CONECT HBJ1 1 CBJ CONECT HBI 1 CBI CONECT HBI1 1 CBI CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBE1 1 CBE CONECT HBD 1 CBD CONECT HBD1 1 CBD CONECT HBC 1 CBC CONECT HBC1 1 CBC CONECT HBB 1 CBB CONECT HBB1 1 CBB END HET 11R 135 HETSYN 11R BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 11R {[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~ HETSYN 3 11R ,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM 11R RUTHENIUM WIRE, 11 CARBON LINKER FORMUL 11R C51 H75 N7 O1 Ru1 RESIDUE 11S 16 CONECT C8 3 C9 N7 H8 CONECT C9 3 C8 C5 H9 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C9 C4 C6 CONECT C6 3 C1 C5 N7 CONECT CL10 1 C3 CONECT N7 3 C8 C6 HN7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN7 1 N7 END HET 11S 16 HETNAM 11S 5-chloro-1H-indole FORMUL 11S C8 H6 Cl1 N1 RESIDUE 11U 59 CONECT C14 3 O32 C15 N1 CONECT O32 1 C14 CONECT C15 4 C14 N5 H15 H15A CONECT N5 3 C15 C16 H20 CONECT C16 4 N5 C21 C17 H21 CONECT C21 4 C16 C20 H301 H31 CONECT C20 4 C21 C19 H28 H291 CONECT C19 4 C20 C18 H261 H271 CONECT C18 4 C19 C17 H241 H25 CONECT C17 4 C16 C18 H22 H23 CONECT N1 3 C14 C2 C5 CONECT C2 4 N1 C7 C3 H2 CONECT C7 3 C2 O22 N23 CONECT O22 1 C7 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 N1 C4 H5 H5A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C31 C29 CONECT C31 3 C28 N49 N48 CONECT N49 2 C31 HN49 CONECT N48 3 C31 HN48 HN4A CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H20 1 N5 CONECT H21 1 C16 CONECT H301 1 C21 CONECT H31 1 C21 CONECT H28 1 C20 CONECT H291 1 C20 CONECT H261 1 C19 CONECT H271 1 C19 CONECT H241 1 C18 CONECT H25 1 C18 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN49 1 N49 CONECT HN48 1 N48 CONECT HN4A 1 N48 CONECT H29 1 C29 CONECT H30 1 C30 END HET 11U 59 HETSYN 11U (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl HETSYN 2 11U ]benzyl}pyrrolidine-2-carboxamide HETNAM 11U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)eth HETNAM 2 11U anoyl)pyrrolidine-2-carboxamide FORMUL 11U C21 H31 N5 O2 RESIDUE 11V 61 CONECT CAP 4 CAM NBG H1 H2 CONECT CAM 4 CAP OAX H3 H4 CONECT OAX 2 CAM CAN CONECT CAN 4 OAX CAQ H5 H6 CONECT CAQ 4 CAN NBG H7 H8 CONECT NBG 3 CAP CAQ CAR CONECT CAR 4 NBG CAO H10 H11 CONECT CAO 4 CAR SAY H12 H13 CONECT SAY 2 CAO C2 CONECT C2 3 SAY N1 N3 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAW C5 CONECT NAW 3 C6 CAZ H14 CONECT CAZ 3 NAW CAH CAI CONECT CAH 3 CAZ CAD H15 CONECT CAD 3 CAH CAB H16 CONECT CAB 3 CAD CAE H17 CONECT CAE 3 CAB CAI H18 CONECT CAI 3 CAZ CAE H19 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NBH CONECT C5 3 C6 C4 CAL CONECT CAL 3 C5 NAT H20 CONECT NAT 2 CAL NBH CONECT NBH 3 C4 NAT CAS CONECT CAS 4 NBH CBF H21 H22 CONECT CBF 4 CAS CLA CBA H23 CONECT CLA 1 CBF CONECT CBA 3 CBF CAJ CAK CONECT CAJ 3 CBA CAF H24 CONECT CAF 3 CAJ CAC H25 CONECT CAC 3 CAF CAG H26 CONECT CAG 3 CAC CAK H27 CONECT CAK 3 CBA CAG H28 CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 CAN CONECT H6 1 CAN CONECT H7 1 CAQ CONECT H8 1 CAQ CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 NAW CONECT H15 1 CAH CONECT H16 1 CAD CONECT H17 1 CAB CONECT H18 1 CAE CONECT H19 1 CAI CONECT H20 1 CAL CONECT H21 1 CAS CONECT H22 1 CAS CONECT H23 1 CBF CONECT H24 1 CAJ CONECT H25 1 CAF CONECT H26 1 CAC CONECT H27 1 CAG CONECT H28 1 CAK END HET 11V 61 HETNAM 11V 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)e HETNAM 2 11V thyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-a HETNAM 3 11V mine FORMUL 11V C25 H27 Cl1 N6 O1 S1 RESIDUE 11W 48 CONECT CAK 3 CAI CAX H1 CONECT CAI 3 CAK CAH H2 CONECT CAH 3 CAI CAJ H3 CONECT CAJ 3 CAH CAL H4 CONECT CAL 3 CAJ CAX H5 CONECT CAX 3 CAK CAL NAS CONECT NAS 2 CAX NAT CONECT NAT 2 NAS CAY CONECT CAY 3 NAT CAP CAO CONECT CAP 3 CAY CAN H6 CONECT CAN 3 CAP CAW H7 CONECT CAO 3 CAY CAM H8 CONECT CAM 3 CAO CAW H9 CONECT CAW 3 CAN CAM CAG CONECT CAG 3 CAW CAF H10 CONECT CAF 3 CAG CD1 H11 CONECT CD1 4 CAF CG H12 H13 CONECT CG 4 CD1 CD2 CB H14 CONECT CD2 3 CG OAE OAC CONECT OAE 1 CD2 CONECT OAC 2 CD2 H15 CONECT CB 4 CG CA H16 H17 CONECT CA 4 CB C N H18 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H19 CONECT N 3 CA H20 H21 CONECT H1 1 CAK CONECT H2 1 CAI CONECT H3 1 CAH CONECT H4 1 CAJ CONECT H5 1 CAL CONECT H6 1 CAP CONECT H7 1 CAN CONECT H8 1 CAO CONECT H9 1 CAM CONECT H10 1 CAG CONECT H11 1 CAF CONECT H12 1 CD1 CONECT H13 1 CD1 CONECT H14 1 CG CONECT H15 1 OAC CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 CA CONECT H19 1 O CONECT H20 1 N CONECT H21 1 N END HET 11W 48 HETSYN 11W trans-GluAzo HETNAM 11W (4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en- HETNAM 2 11W 1-yl]-L-glutamic acid FORMUL 11W C20 H21 N3 O4 RESIDUE 11X 26 CONECT N1 2 C2 C6 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C9 3 C10 C14 N8 CONECT C14 3 C9 C13 H14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C14 C12 H13 CONECT C2 3 N1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 C3 N8 H7 H7A CONECT C3 3 C2 C4 C7 CONECT N8 3 C9 C7 HN8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 END HET 11X 26 HETSYN 11X PHENYL-PYRIDIN-3-YLMETHYL-AMINE HETNAM 11X N-(pyridin-3-ylmethyl)aniline FORMUL 11X C12 H12 N2 RESIDUE 11Y 44 CONECT OAA 1 CAS CONECT CAS 3 OAA OAD CBC CONECT OAD 2 CAS H1 CONECT CBC 3 CAS CAQ CAY CONECT CAQ 3 CBC CBB H2 CONECT CAY 3 CBC CLA CAM CONECT CLA 1 CAY CONECT CAM 3 CAY CAN H3 CONECT CAN 3 CAM CBB H4 CONECT CBB 3 CAQ CAN NBE CONECT NBE 3 CBB CBD CAV CONECT CBD 4 NBE CBA CAW H5 CONECT CBA 3 CBD SAR CAP CONECT SAR 2 CBA CAO CONECT CAO 3 SAR CAX H6 CONECT CAX 3 CAO BRA CAP CONECT BRA 1 CAX CONECT CAP 3 CBA CAX H7 CONECT CAV 3 NBE OAC CAU CONECT OAC 1 CAV CONECT CAU 3 CAV OAE CAW CONECT OAE 2 CAU H8 CONECT CAW 3 CBD CAU CAT CONECT CAT 3 CAW OAB CAZ CONECT OAB 1 CAT CONECT CAZ 3 CAT CAK CAL CONECT CAK 3 CAZ CAI H9 CONECT CAI 3 CAK CAH H10 CONECT CAH 3 CAI CAJ H11 CONECT CAJ 3 CAH CAL H12 CONECT CAL 3 CAZ CAJ H13 CONECT H1 1 OAD CONECT H2 1 CAQ CONECT H3 1 CAM CONECT H4 1 CAN CONECT H5 1 CBD CONECT H6 1 CAO CONECT H7 1 CAP CONECT H8 1 OAE CONECT H9 1 CAK CONECT H10 1 CAI CONECT H11 1 CAH CONECT H12 1 CAJ CONECT H13 1 CAL END HET 11Y 44 HETNAM 11Y 5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5- HETNAM 2 11Y oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-chlorobenzoic acid FORMUL 11Y C22 H13 Br1 Cl1 N1 O5 S1 RESIDUE 11Z 51 CONECT C4 4 C8 C1 H1 H2 CONECT C5 4 C7 C2 H3 H4 CONECT C6 4 C7 C3 H5 H6 CONECT C7 4 C5 C6 H7 H8 CONECT C8 4 C4 C9 H9 H10 CONECT C9 4 C8 C10 H11 H12 CONECT C10 4 C9 C11 H13 H14 CONECT C11 4 C10 C12 H15 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C13 4 C12 C14 H19 H20 CONECT C14 4 C13 C15 H21 H22 CONECT C15 4 C14 C16 H23 H24 CONECT O2 1 C17 CONECT C17 3 O2 O1 C16 CONECT O1 2 C17 H25 CONECT C16 4 C15 C17 H26 H27 CONECT C1 4 C4 C3 C2 H28 CONECT C3 4 C6 C1 H29 H30 CONECT C2 4 C5 C1 H31 H32 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 O1 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C1 CONECT H29 1 C3 CONECT H30 1 C3 CONECT H31 1 C2 CONECT H32 1 C2 END HET 11Z 51 HETNAM 11Z 11-cyclohexylundecanoic acid FORMUL 11Z C17 H32 O2 RESIDUE 120 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' N5' HC4' CONECT N5' 3 C4' C6' HN5' CONECT C6' 3 C1' N5' O6' CONECT O6' 1 C6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HN5' 1 N5' END HET 120 31 HETNAM 120 2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-1H-BENZOIMIDAZOLE-5- HETNAM 2 120 CARBOXAMIDINE FORMUL 120 C13 H12 N5 O1 1+ RESIDUE 121 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 N2' C6' CONECT N2' 2 C1' C3' CONECT C3' 3 N2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET 121 31 HETNAM 121 2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAM HETNAM 2 121 IDINE FORMUL 121 C13 H12 N5 O1 1+ RESIDUE 122 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN4 1 N4 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET 122 32 HETNAM 122 2-(2-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXAMIDINE FORMUL 122 C14 H13 N4 O1 1+ RESIDUE 123 36 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' CM3 CONECT CM3 4 O3' H3'1 H3'2 H3'3 CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H3'1 1 CM3 CONECT H3'2 1 CM3 CONECT H3'3 1 CM3 CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET 123 36 HETNAM 123 2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARB HETNAM 2 123 OXAMIDINE FORMUL 123 C15 H15 N4 O2 1+ RESIDUE 124 33 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT C9 3 C5 C8 HC9 CONECT C8 3 N3 C9 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC9 1 C9 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET 124 33 HETNAM 124 2-(2-HYDROXY-PHENYL)-1H-INDOLE-5-CARBOXAMIDINE FORMUL 124 C15 H14 N3 O1 1+ RESIDUE 125 43 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' FC' HB'1 HB'2 CONECT FC' 1 CB' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' END HET 125 43 HETNAM 125 2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE FORMUL 125 C12 H18 F1 N2 O9 P1 RESIDUE 126 61 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' CE' HD'1 HD'2 CONECT CE' 4 CD' OF' HE'1 HE'2 CONECT OF' 2 CE' CG' CONECT CG' 4 OF' CH' HG'1 HG'2 CONECT CH' 4 CG' OI' HH'1 HH'2 CONECT OI' 2 CH' CK' CONECT CK' 4 OI' HK'1 HK'2 HK'3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HE'1 1 CE' CONECT HE'2 1 CE' CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HH'1 1 CH' CONECT HH'2 1 CH' CONECT HK'1 1 CK' CONECT HK'2 1 CK' CONECT HK'3 1 CK' END HET 126 61 HETNAM 126 2'-O-METHYL-[TRI(OXYETHYL)]-5-METHYL-URIDINE-5'-MONOPHO HETNAM 2 126 SPHATE FORMUL 126 C17 H29 N2 O12 P1 RESIDUE 127 46 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' ND' CONECT ND' 3 OC' HD'1 HD'2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 ND' CONECT HD'2 1 ND' END HET 127 46 HETNAM 127 2'-O-AMINOOXY-ETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE FORMUL 127 C12 H20 N3 O10 P1 RESIDUE 128 63 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' C1F CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' C1F CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1F 4 O3' O2' C2F C6F CONECT C2F 3 C1F C3F N2F CONECT C3F 3 C2F C4F H3F CONECT C4F 4 C3F C5F N4F H4F CONECT C5F 3 C4F C6F H5F CONECT C6F 3 C1F C5F N6F CONECT N2F 3 C2F O2F O3F CONECT N4F 3 C4F O4F O5F CONECT N6F 3 C6F O6F O7F CONECT O2F 1 N2F CONECT O3F 1 N2F CONECT O4F 1 N4F CONECT O5F 1 N4F CONECT O6F 1 N6F CONECT O7F 1 N6F CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H3F 1 C3F CONECT H4F 1 C4F CONECT H5F 1 C5F END HET 128 63 HETNAM 128 SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADE HETNAM 2 128 NINE-TRIPHOSPHATE FORMUL 128 C16 H17 N8 O19 P3 RESIDUE 129 18 CONECT P 4 O1P O2P O3P C4 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C4 4 P C3 H41 H42 CONECT C3 4 C4 N2 H31 H32 CONECT N2 3 C3 C1 O2 CONECT C1 3 N2 O1 H1 CONECT O1 1 C1 CONECT O2 2 N2 HO2 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 CONECT HO2 1 O2 END HET 129 18 HETNAM 129 [2(FORMYL-HYDROXY-AMINO)-ETHYL]-PHOSPHONIC ACID FORMUL 129 C3 H8 N1 O5 P1 RESIDUE 12A 58 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CC HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 S2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT S2 2 C2 C2M CONECT C2M 4 S2 H2M1 H2M2 H2M3 CONECT CC 3 N6 OO N CONECT OO 1 CC CONECT N 3 CC CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 END HET 12A 58 HETNAM 12A 2-METHYLTHIO-N6-(AMINOCARBONYL-L-THREONYL)-ADENOSINE-5' HETNAM 2 12A -MONOPHOSPHATE FORMUL 12A C16 H23 N6 O11 P1 S1 RESIDUE 12B 20 CONECT CAA 3 CAB CAD CAC CONECT CAB 3 CAA CAF NAE CONECT CAF 3 CAB CAK HAF CONECT CAK 3 CAF CAJ HAK CONECT CAJ 3 CAK CAD HAJ CONECT CAD 3 CAA CAJ CAI CONECT CAI 3 CAD CAM HAI CONECT CAM 3 CAI CAH HAM CONECT CAH 3 CAM CAC HAH CONECT CAC 3 CAA CAH CAG CONECT CAG 3 CAC OAL NAE CONECT OAL 1 CAG CONECT NAE 3 CAB CAG HAE CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAE 1 NAE END HET 12B 20 HETNAM 12B BENZO[CD]INDOL-2(1H)-ONE FORMUL 12B C11 H7 N1 O1 RESIDUE 12C 52 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 CL C4 CONECT CL 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N1 CONECT N1 3 C6 C7 HN1 CONECT C7 3 N1 O1 C8 CONECT O1 1 C7 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 N3 N4 CONECT C10 3 C1 C8 N2 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C18 C23 H11 CONECT N3 3 C9 C12 HN3 CONECT C12 3 N3 C13 C14 CONECT C13 3 C12 N4 C17 CONECT N4 2 C9 C13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT C18 4 C11 N5 H181 H182 CONECT N5 3 C18 C19 C21 CONECT C19 4 N5 C20 H191 H192 CONECT C20 4 C19 C23 H201 H202 CONECT C21 4 N5 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C11 C20 C22 H23 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 END HET 12C 52 HETNAM 12C 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMI HETNAM 2 12C DAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE FORMUL 12C C23 H22 Cl1 N5 O1 RESIDUE 12D 58 CONECT P1 4 O1 O2 O3 O6 CONECT O1 2 P1 H14 CONECT O2 1 P1 CONECT O3 2 P1 H15 CONECT P2 4 O4 O5 O6 O7 CONECT O4 1 P2 CONECT O5 2 P2 H16 CONECT O6 2 P1 P2 CONECT O7 2 P2 C1 CONECT C1 4 O7 C2 H1 H2 CONECT C2 4 C1 O8 C3 H3 CONECT O8 2 C2 C5 CONECT C3 4 C2 O9 C4 H4 CONECT O9 2 C3 C11 CONECT C4 4 C3 O10 C5 H5 CONECT O10 2 C4 C11 CONECT C5 4 O8 C4 N1 H6 CONECT N1 3 C5 C6 C10 CONECT C6 3 N1 N2 H7 CONECT N2 2 C6 C7 CONECT C7 3 N2 C8 C10 CONECT C8 3 C7 N3 N4 CONECT N3 3 C8 H8 H9 CONECT N4 2 C8 C9 CONECT C9 3 N4 N5 H10 CONECT N5 2 C9 C10 CONECT C10 3 N1 C7 N5 CONECT C11 4 O9 O10 C12 C16 CONECT C12 4 C11 C13 N6 H11 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 N7 CONECT C15 3 C14 C16 H13 CONECT C16 3 C11 C15 N8 CONECT N6 3 C12 O11 O12 CONECT N7 3 C14 O13 O14 CONECT N8 3 C16 O15 O16 CONECT O11 1 N6 CONECT O12 1 N6 CONECT O13 1 N7 CONECT O14 1 N7 CONECT O15 1 N8 CONECT O16 1 N8 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 N3 CONECT H9 1 N3 CONECT H10 1 C9 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 O1 CONECT H15 1 O3 CONECT H16 1 O5 END HET 12D 58 HETNAM 12D 2',3'-O-[(1R,6R)-2,4,6-trinitrocyclohexa-2,4-diene-1,1- HETNAM 2 12D diyl]adenosine 5'-(trihydrogen diphosphate) FORMUL 12D C16 H16 N8 O16 P2 RESIDUE 12E 41 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT N4 2 C11 C12 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 N4 C10 H11 CONECT C12 3 N4 C13 H12 CONECT C13 3 C9 C12 H13 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET 12E 41 HETSYN 12E 4-pyridinecarboxaldehyde-4-(beta-D-glucopyranosyl) thio HETSYN 2 12E semicarbazone HETNAM 12E N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonoth HETNAM 2 12E ioyl}-beta-D-glucopyranosylamine FORMUL 12E C13 H18 N4 O5 S1 RESIDUE 12F 120 CONECT C01 3 C02 C06 C07 CONECT O01 2 C07 CAO CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 4 C01 O01 H07 H07A CONECT C1' 4 C2' O4' NBS H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PCR CONECT CAL 3 CAM CAN HAL CONECT CAM 3 CAL CAO CBL CONECT CAN 3 CAL CAP HAN CONECT CAO 3 O01 CAM CAQ CONECT CAP 3 CAN CAQ HAP CONECT CAQ 3 CAO CAP FBR CONECT CAR 3 CAU NBS NBT CONECT CAS 3 NBT NBU HAS CONECT CAT 3 CAU NBU NBV CONECT CAU 3 CAR CAT NBW CONECT CAV 3 NBS NBW HAV CONECT CAW 4 CAX OCK HAW HAWA CONECT CAX 4 CAW CAY OCL HAX CONECT CAY 4 CAX CAZ OCM HAY CONECT CAZ 4 CAY CBA OCN HAZ CONECT CBA 4 CAZ NBX HBA HBAA CONECT CBB 3 CBE NBX NBY CONECT CBC 3 NBY NBZ OCO CONECT CBD 3 CBE NBZ OCP CONECT CBE 4 CBB CBD CBL NCA CONECT CBF 3 CBG CBH NBX CONECT CBG 3 CBF CBI NCA CONECT CBH 3 CBF CBP HBH CONECT CBI 3 CBG CBJ HBI CONECT CBJ 3 CBI CBK CBP CONECT CBK 4 CBJ HBK HBKA HBKB CONECT CBL 4 CAM CBE CBM HBL CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM NCA OCQ HCBN CONECT CBO 4 CBP HBO HBOA HBOB CONECT CBP 3 CBH CBJ CBO CONECT FBR 1 CAQ CONECT NBS 3 C1' CAR CAV CONECT NBT 2 CAR CAS CONECT NBU 2 CAS CAT CONECT NBV 3 CAT HNBV HNBA CONECT NBW 2 CAU CAV CONECT NBX 3 CBA CBB CBF CONECT NBY 2 CBB CBC CONECT NBZ 3 CBC CBD HNBZ CONECT NCA 3 CBE CBG CBN CONECT OCF 2 PCR HOCF CONECT OCG 1 PCR CONECT OCH 2 PCR PCS CONECT OCI 1 PCS CONECT OCJ 2 PCS HOCJ CONECT OCK 2 CAW PCS CONECT OCL 2 CAX HOCL CONECT OCM 2 CAY HOCM CONECT OCN 2 CAZ HOCN CONECT OCO 1 CBC CONECT OCP 1 CBD CONECT OCQ 2 CBN HOCQ CONECT PCR 4 O5' OCF OCG OCH CONECT PCS 4 OCH OCI OCJ OCK CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAS 1 CAS CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBKB 1 CBK CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBOB 1 CBO CONECT HNBV 1 NBV CONECT HNBA 1 NBV CONECT HNBZ 1 NBZ CONECT HOCL 1 OCL CONECT HOCM 1 OCM CONECT HOCN 1 OCN CONECT HOCF 1 OCF CONECT HOCJ 1 OCJ CONECT HOCQ 1 OCQ CONECT HCBN 1 CBN END HET 12F 120 HETSYN 12F [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT HETSYN 2 12F ETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(1R,3R,3AS)-1- HETSYN 3 12F HYDROXY-10,11-DIMETHYL-4,6-DIOXO-3-(3-FLUORO-2-BENZYLOX HETSYN 4 12F YPHENYL)-2,3,5,6-TETRAHYDRO-1H-BENZO[G] PYRROLO[2,1-E]P HETSYN 5 12F TERIDIN-8(4H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIP HETSYN 6 12F HOSPHATE HETNAM 12F [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 12F etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3R,3aS)-3- HETNAM 3 12F [2-(benzyloxy)-3-fluorophenyl]-1-hydroxy-10,11-dimethyl HETNAM 4 12F -4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e] HETNAM 5 12F pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen di HETNAM 6 12F phosphate FORMUL 12F C43 H48 F1 N9 O17 P2 RESIDUE 12G 50 CONECT CLA 1 CBB CONECT CBB 3 CLA CAM CBE CONECT CAM 3 CBB CAI H1 CONECT CAI 3 CAM CAK H2 CONECT CAK 3 CAI CAO H3 CONECT CAO 3 CAK CBE H4 CONECT CBE 3 CBB CAO CBF CONECT CBF 4 CBE NBG CAY H5 CONECT NBG 3 CBF CBC CAX CONECT CBC 3 NBG CAR CAS CONECT CAR 3 CBC CAP H6 CONECT CAP 3 CAR CAZ H7 CONECT CAZ 3 CAP CAT CAQ CONECT CAT 4 CAZ CAU H8 H9 CONECT CAU 3 CAT OAD OAA CONECT OAD 1 CAU CONECT OAA 2 CAU H10 CONECT CAQ 3 CAZ CAS H11 CONECT CAS 3 CBC CAQ H12 CONECT CAX 3 NBG OAC CAW CONECT OAC 1 CAX CONECT CAW 3 CAX OAE CAY CONECT OAE 2 CAW H13 CONECT CAY 3 CBF CAW CAV CONECT CAV 3 CAY OAB CBD CONECT OAB 1 CAV CONECT CBD 3 CAV CBA CAN CONECT CBA 3 CBD CL2 CAL CONECT CL2 1 CBA CONECT CAL 3 CBA CAH H14 CONECT CAH 3 CAL CAJ H15 CONECT CAJ 3 CAH CAN H16 CONECT CAN 3 CBD CAJ H17 CONECT H1 1 CAM CONECT H2 1 CAI CONECT H3 1 CAK CONECT H4 1 CAO CONECT H5 1 CBF CONECT H6 1 CAR CONECT H7 1 CAP CONECT H8 1 CAT CONECT H9 1 CAT CONECT H10 1 OAA CONECT H11 1 CAQ CONECT H12 1 CAS CONECT H13 1 OAE CONECT H14 1 CAL CONECT H15 1 CAH CONECT H16 1 CAJ CONECT H17 1 CAN END HET 12G 50 HETNAM 12G {4-[(2R)-3-(2-chlorobenzoyl)-2-(2-chlorophenyl)-4-hydro HETNAM 2 12G xy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid FORMUL 12G C25 H17 Cl2 N1 O5 RESIDUE 12H 39 CONECT C1 4 C2 O13 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O14 O15 CONECT O13 2 C1 H13 CONECT O14 1 C12 CONECT O15 2 C12 H15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 O13 CONECT H15 1 O15 END HET 12H 39 HETNAM 12H 12-HYDROXYDODECANOIC ACID FORMUL 12H C12 H24 O3 RESIDUE 12I 33 CONECT N1 2 C2 C3 CONECT C2 3 N1 N9 H2 CONECT C3 3 N1 C4 C17 CONECT N3 3 C8 C9 C12 CONECT C4 3 C3 C5 C8 CONECT N4 3 C10 C11 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C17 H7 CONECT C8 3 N3 C4 N9 CONECT C9 4 N3 C10 H91C H92C CONECT C10 4 N4 C9 H101 H102 CONECT C11 4 N4 C12 H111 H112 CONECT C17 3 C3 C7 H17 CONECT C12 4 N3 C11 H121 H122 CONECT N9 2 C2 C8 CONECT C13 4 N4 H131 H132 H133 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H6 1 C6 CONECT H7 1 C7 END HET 12I 33 HETNAM 12I 4-(4-METHYLPIPERAZIN-1-YL)QUINAZOLINE FORMUL 12I C13 H16 N4 RESIDUE 12J 36 CONECT I 1 C1 CONECT N 3 C7 C8 HN CONECT C1 3 I C2 C6 CONECT O1 1 C7 CONECT C2 3 C1 C3 C7 CONECT O2 2 C10 C14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N O1 C2 CONECT C8 3 N C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 O2 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 O2 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET 12J 36 HETSYN 12J 2-Iodo-N-(3-isopropoxyphenyl)benzamide HETNAM 12J 2-iodo-N-[3-(1-methylethoxy)phenyl]benzamide FORMUL 12J C16 H16 I1 N1 O2 RESIDUE 12K 26 CONECT C1 3 O2 N3 OXT CONECT O2 1 C1 CONECT N3 3 C1 C4 H1 CONECT C4 4 N3 C5 C6 C10 CONECT C5 4 C4 H2 H3 H4 CONECT C6 4 C4 C7 H5 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C8 C10 H11 H12 CONECT C10 4 C4 C9 H13 H14 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 12K 26 HETNAM 12K (1-methylcyclohexyl)carbamic acid FORMUL 12K C8 H15 N1 O2 RESIDUE 12L 24 CONECT N19 3 C20 C21 H2 CONECT C20 4 N19 C23 H26 H27 CONECT C21 4 N19 C22 C27 H28 CONECT C22 4 C21 C23 C24 H29 CONECT C23 4 C20 C22 C24 H30 CONECT C24 4 C22 C23 C25 C26 CONECT C25 4 C24 H31 H32 H33 CONECT C26 4 C24 H34 H35 H36 CONECT C27 3 C21 O28 OXT CONECT O28 1 C27 CONECT H26 1 C20 CONECT H27 1 C20 CONECT H28 1 C21 CONECT H29 1 C22 CONECT H30 1 C23 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C25 CONECT H34 1 C26 CONECT H35 1 C26 CONECT H36 1 C26 CONECT H2 1 N19 CONECT OXT 2 C27 HXT CONECT HXT 1 OXT END HET 12L 24 HETNAM 12L (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-car HETNAM 2 12L boxylic acid FORMUL 12L C8 H13 N1 O2 RESIDUE 12M 22 CONECT CAH 4 CAD HAH1 HAH2 HAH3 CONECT CAD 4 CAH CAA HAD1 HAD2 CONECT CAA 3 CAD CAC CAB CONECT CAC 3 CAA CAG HAC CONECT CAG 3 CAC CAI HAG CONECT CAI 3 CAG CAE HAI CONECT CAE 3 CAI CAB HAE CONECT CAB 3 CAA CAE CAF CONECT CAF 4 CAB OAJ HAF1 HAF2 CONECT OAJ 2 CAF HAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAJ 1 OAJ END HET 12M 22 HETNAM 12M (2-ETHYLPHENYL)METHANOL FORMUL 12M C9 H12 O1 RESIDUE 12N 27 CONECT N29 3 C30 H37 H2 CONECT C30 4 N29 C31 C37 H38 CONECT C31 4 C30 C32 H39 H40 CONECT C32 4 C31 C33 C34 H41 CONECT C33 4 C32 C35 H42 H43 CONECT C34 4 C32 C35 H44 H45 CONECT C35 4 C33 C34 H46 H47 CONECT O36 2 C37 H48 CONECT C37 4 C30 O36 C40 H49 CONECT O38 1 C40 CONECT C40 3 C37 O38 OXT CONECT H37 1 N29 CONECT H38 1 C30 CONECT H39 1 C31 CONECT H40 1 C31 CONECT H41 1 C32 CONECT H42 1 C33 CONECT H43 1 C33 CONECT H44 1 C34 CONECT H45 1 C34 CONECT H46 1 C35 CONECT H47 1 C35 CONECT H48 1 O36 CONECT H49 1 C37 CONECT H2 1 N29 CONECT OXT 2 C40 HXT CONECT HXT 1 OXT END HET 12N 27 HETNAM 12N (2R,3S)-3-amino-4-cyclobutyl-2-hydroxybutanoic acid FORMUL 12N C8 H15 N1 O3 RESIDUE 12O 59 CONECT O33 2 C31 H1 CONECT C31 3 O33 O32 C26 CONECT O32 1 C31 CONECT C26 4 C31 C27 C25 H2 CONECT C27 4 C26 C28 H3 H4 CONECT C28 4 C27 C29 H5 H6 CONECT C29 4 C28 C30 H7 H8 CONECT C30 4 C29 C25 H9 H10 CONECT C25 4 C26 C30 C23 H11 CONECT C23 3 C25 O24 N14 CONECT O24 1 C23 CONECT N14 3 C23 C15 C13 CONECT C15 4 N14 C16 H12 H13 CONECT C16 4 C15 C17 H14 H15 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H16 CONECT C21 3 C22 C20 H17 CONECT C20 3 C21 C19 H18 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 C13 CONECT C13 4 N14 C18 C12 H20 CONECT C12 4 C13 N8 H21 H22 CONECT N8 3 C12 C7 C9 CONECT C7 3 N8 O11 C2 CONECT O11 1 C7 CONECT C2 3 C7 C3 C1 CONECT C9 3 N8 O10 C3 CONECT O10 1 C9 CONECT C3 3 C2 C9 C4 CONECT C4 3 C3 C5 H23 CONECT C5 3 C4 C6 H24 CONECT C6 3 C5 C1 H25 CONECT C1 3 C2 C6 H26 CONECT H1 1 O33 CONECT H2 1 C26 CONECT H3 1 C27 CONECT H4 1 C27 CONECT H5 1 C28 CONECT H6 1 C28 CONECT H7 1 C29 CONECT H8 1 C29 CONECT H9 1 C30 CONECT H10 1 C30 CONECT H11 1 C25 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C22 CONECT H17 1 C21 CONECT H18 1 C20 CONECT H19 1 C19 CONECT H20 1 C13 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C4 CONECT H24 1 C5 CONECT H25 1 C6 CONECT H26 1 C1 END HET 12O 59 HETNAM 12O (1R,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol- HETNAM 2 12O 2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}c HETNAM 3 12O yclohexanecarboxylic acid FORMUL 12O C26 H26 N2 O5 RESIDUE 12P 87 CONECT O37 2 C36 H37 CONECT C36 4 O37 C35 H361 H362 CONECT C35 4 C36 O34 H351 H352 CONECT O34 2 C35 C33 CONECT C33 4 O34 C32 H331 H332 CONECT C32 4 C33 O31 H321 H322 CONECT O31 2 C32 C30 CONECT C30 4 O31 C29 H301 H302 CONECT C29 4 C30 O28 H291 H292 CONECT O28 2 C29 C27 CONECT C27 4 O28 C26 H271 H272 CONECT C26 4 C27 O25 H261 H262 CONECT O25 2 C26 C24 CONECT C24 4 O25 C23 H241 H242 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C21 CONECT C21 4 O22 C20 H211 H212 CONECT C20 4 C21 O19 H201 H202 CONECT O19 2 C20 C18 CONECT C18 4 O19 C17 H181 H182 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 H151 H152 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H121 H122 CONECT C11 4 C12 O10 H111 H112 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 H91 H92 CONECT C8 4 C9 O7 H81 H82 CONECT O7 2 C8 C6 CONECT C6 4 O7 C5 H61 H62 CONECT C5 4 C6 O4 H51 H52 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 HO1 CONECT H37 1 O37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 END HET 12P 87 HETSYN 12P POLYETHYLENE GLYCOL PEG400 HETNAM 12P DODECAETHYLENE GLYCOL FORMUL 12P C24 H50 O13 RESIDUE 12Q 21 CONECT CAH 4 NAC HAH1 HAH2 HAH3 CONECT NAC 3 CAH CAA CAG CONECT CAA 3 NAC CAD CAB CONECT CAD 3 CAA CAI HAD CONECT CAI 3 CAD CAK HAI CONECT CAK 3 CAI CAF HAK CONECT CAF 3 CAK CAB HAF CONECT CAB 3 CAA CAF CAE CONECT CAE 3 CAB CAJ HAE CONECT CAJ 3 CAE CAG HAJ CONECT CAG 3 NAC CAJ OAL CONECT OAL 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAJ 1 CAJ END HET 12Q 21 HETSYN 12Q 1-METHYL-2-QUINOLONE HETNAM 12Q 1-METHYLQUINOLIN-2(1H)-ONE FORMUL 12Q C10 H9 N1 O1 RESIDUE 12R 27 CONECT C4 3 C5 N3 N11 CONECT C14 3 C13 C15 H1 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N1 N7 CONECT C10 3 C5 N9 H2 CONECT C13 3 C14 N12 C18 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H3 CONECT N7 3 C6 N9 H4 CONECT N9 2 C10 N7 CONECT N11 3 C4 N12 H5 CONECT N12 3 C13 N11 H6 CONECT C15 3 C14 C16 H7 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C13 C17 H10 CONECT H1 1 C14 CONECT H2 1 C10 CONECT H3 1 C2 CONECT H4 1 N7 CONECT H5 1 N11 CONECT H6 1 N12 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C18 END HET 12R 27 HETNAM 12R 4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine FORMUL 12R C11 H10 N6 RESIDUE 12S 63 CONECT N26 3 C26 H1 H2 CONECT C26 3 N26 C25 N21 CONECT C25 3 C26 C24 H3 CONECT C24 3 C25 C27 C23 CONECT C27 4 C24 H4 H5 H6 CONECT C23 3 C24 C22 H7 CONECT N21 2 C26 C22 CONECT C22 3 C23 N21 C28 CONECT C28 4 C22 C29 H8 H9 CONECT C29 4 C28 C5 H10 H11 CONECT C5 3 C29 C4 C6 CONECT C4 3 C5 C3 H12 CONECT C6 3 C5 C1 H13 CONECT C1 3 C6 C7 C2 CONECT C7 4 C1 C8 H14 H15 CONECT C8 4 C7 C9 H16 H17 CONECT C9 4 C8 N10 H18 H19 CONECT N10 3 C9 H20 H21 CONECT C2 3 C1 C3 H23 CONECT C3 3 C4 C2 C19 CONECT C19 4 C3 C18 H24 H25 CONECT C18 4 C19 C12 H26 H27 CONECT C12 3 C18 C13 N11 CONECT C13 3 C12 C14 H28 CONECT N11 2 C12 C16 CONECT C16 3 N11 N16 C15 CONECT N16 3 C16 H29 H30 CONECT C15 3 C16 C14 H31 CONECT C14 3 C13 C15 C17 CONECT C17 4 C14 H32 H33 H34 CONECT H1 1 N26 CONECT H2 1 N26 CONECT H3 1 C25 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C23 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H12 1 C4 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 N10 CONECT H21 1 N10 CONECT H23 1 C2 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C13 CONECT H29 1 N16 CONECT H30 1 N16 CONECT H31 1 C15 CONECT H32 1 C17 CONECT H33 1 C17 CONECT H34 1 C17 END HET 12S 63 HETNAM 12S 6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-d HETNAM 2 12S iyl}bis(4-methylpyridin-2-amine) FORMUL 12S C25 H33 N5 RESIDUE 12T 20 CONECT NAA 3 CAK HNAA HNAB CONECT OAB 2 CAI HOAB CONECT OAC 1 CAJ CONECT OAD 1 CAI CONECT OAE 2 CAJ HOAE CONECT CAF 3 CAG CAL HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAK CAL HAH CONECT CAI 3 OAB OAD CAL CONECT CAJ 3 OAC OAE CAM CONECT CAK 3 NAA CAH CAM CONECT CAL 3 CAF CAH CAI CONECT CAM 3 CAG CAJ CAK CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HOAB 1 OAB CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH END HET 12T 20 HETNAM 12T 2-aminobenzene-1,4-dicarboxylic acid FORMUL 12T C8 H7 N1 O4 RESIDUE 12U 62 CONECT C14 3 O32 C5 N1 CONECT O32 1 C14 CONECT C5 4 C14 N21 H5 H5A CONECT N21 3 C5 C49 HN21 CONECT C49 4 N21 C48 C50 H49 CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C52 H46 H46A CONECT C52 4 C46 C51 H52 H52A CONECT C51 4 C52 C50 H51 H51A CONECT C50 4 C49 C51 H50 H50A CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C9 C27 CONECT C9 3 C28 N10 N11 CONECT N10 2 C9 HN10 CONECT N11 3 C9 HN11 HN1A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN21 1 N21 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN10 1 N10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H27 1 C27 CONECT H26 1 C26 END HET 12U 62 HETSYN 12U (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohepty HETSYN 2 12U lamino)ethanoyl]pyrrolidine-2-carboxamide HETNAM 12U N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolina HETNAM 2 12U mide FORMUL 12U C22 H33 N5 O2 RESIDUE 12V 66 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5B CONECT PB 4 O1' O1B O2B O3A CONECT C1' 4 O1' C2' S5' H1' CONECT O1' 2 PB C1' CONECT O1A 1 PA CONECT C1B 4 N1 C2B O4B H1B CONECT O1B 1 PB CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' C7' HN2' CONECT O2' 2 C2B HO2' CONECT O2A 2 PA HO2A CONECT C2B 4 C1B O2' C3B H2B CONECT O2B 2 PB HO2B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5' 4 C4' S5' C6' H5' CONECT S5' 2 C1' C5' CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8' H8'A H8'B CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1B 1 C1B CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT HO2' 1 O2' CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT HN3 1 N3 END HET 12V 66 HETSYN 12V URIDINE DIPHOSPHO-5-THIO-N-ACETYLGLUCOSAMINE HETNAM 12V (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydro HETNAM 2 12V xymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5- HETNAM 3 12V (2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxy HETNAM 4 12V tetrahydrofuran-2-yl]methyl dihydrogen diphosphate FORMUL 12V C17 H27 N3 O16 P2 S1 RESIDUE 12W 19 CONECT C25 3 O26 O27 OXT CONECT O26 1 C25 CONECT O27 2 C25 C28 CONECT C28 4 O27 C29 C32 H26 CONECT C29 4 C28 C30 H27 H28 CONECT C30 4 C29 C31 H29 H30 CONECT C31 4 C30 C32 H31 H32 CONECT C32 4 C28 C31 H33 H34 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 C32 CONECT H34 1 C32 CONECT OXT 2 C25 HXT CONECT HXT 1 OXT END HET 12W 19 HETNAM 12W cyclopentyl hydrogen carbonate FORMUL 12W C6 H10 O3 RESIDUE 12X 56 CONECT C10 3 O11 C12 OXT CONECT O11 1 C10 CONECT C12 4 C10 C13 N16 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 O33 H12 CONECT C15 4 C14 N16 H13 H14 CONECT N16 3 C12 C15 H2 CONECT O33 2 C14 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 C47 CONECT N37 2 C36 C38 CONECT C38 3 N37 C39 C43 CONECT C39 3 C34 C38 C40 CONECT C40 3 C39 C41 H36 CONECT C41 3 C40 C42 H37 CONECT C42 3 C41 C43 O45 CONECT C43 3 C38 C42 BR44 CONECT BR44 1 C43 CONECT O45 2 C42 C46 CONECT C46 4 O45 H38 H39 H40 CONECT C47 3 C36 C48 N51 CONECT C48 3 C47 S49 H41 CONECT S49 2 C48 C50 CONECT C50 3 S49 N51 N52 CONECT N51 2 C47 C50 CONECT N52 3 C50 C53 H42 CONECT C53 3 N52 O54 C55 CONECT O54 1 C53 CONECT C55 4 C53 C56 C57 H43 CONECT C56 4 C55 H44 H45 H46 CONECT C57 4 C55 H47 H48 H49 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H35 1 C35 CONECT H36 1 C40 CONECT H37 1 C41 CONECT H38 1 C46 CONECT H39 1 C46 CONECT H40 1 C46 CONECT H41 1 C48 CONECT H42 1 N52 CONECT H43 1 C55 CONECT H44 1 C56 CONECT H45 1 C56 CONECT H46 1 C56 CONECT H47 1 C57 CONECT H48 1 C57 CONECT H49 1 C57 CONECT H2 1 N16 CONECT OXT 2 C10 HXT CONECT HXT 1 OXT END HET 12X 56 HETNAM 12X (4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)ami HETNAM 2 12X no]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline FORMUL 12X C22 H23 Br1 N4 O5 S1 RESIDUE 12Y 56 CONECT C10 3 O11 C12 OXT CONECT O11 1 C10 CONECT C12 4 C10 C13 N16 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 O33 H12 CONECT C15 4 C14 N16 H13 H14 CONECT N16 3 C12 C15 H2 CONECT O33 2 C14 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 C47 CONECT N37 2 C36 C38 CONECT C38 3 N37 C39 C43 CONECT C39 3 C34 C38 C40 CONECT C40 3 C39 C41 H36 CONECT C41 3 C40 C42 H37 CONECT C42 3 C41 C43 O45 CONECT C43 3 C38 C42 H38 CONECT O45 2 C42 C46 CONECT C46 4 O45 H39 H40 H41 CONECT C47 3 C36 C48 N51 CONECT C48 3 C47 S49 H42 CONECT S49 2 C48 C50 CONECT C50 3 S49 N51 N52 CONECT N51 2 C47 C50 CONECT N52 3 C50 C53 H43 CONECT C53 3 N52 O54 C55 CONECT O54 1 C53 CONECT C55 4 C53 C56 C57 H44 CONECT C56 4 C55 H45 H46 H47 CONECT C57 4 C55 H48 H49 H50 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H35 1 C35 CONECT H36 1 C40 CONECT H37 1 C41 CONECT H38 1 C43 CONECT H39 1 C46 CONECT H40 1 C46 CONECT H41 1 C46 CONECT H42 1 C48 CONECT H43 1 N52 CONECT H44 1 C55 CONECT H45 1 C56 CONECT H46 1 C56 CONECT H47 1 C56 CONECT H48 1 C57 CONECT H49 1 C57 CONECT H50 1 C57 CONECT OXT 2 C10 HXT CONECT HXT 1 OXT CONECT H2 1 N16 END HET 12Y 56 HETNAM 12Y (4R)-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3- HETNAM 2 12Y thiazol-4-yl}quinolin-4-yl)oxy]-L-proline FORMUL 12Y C22 H24 N4 O5 S1 RESIDUE 12Z 39 CONECT C1 3 C2 S5 C6 CONECT C2 3 C1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 N8 CONECT S5 2 C1 C4 CONECT C6 3 C1 O9 C13 CONECT N7 3 C2 HN7 HN7A CONECT N8 3 C4 C18 HN8 CONECT O9 1 C6 CONECT C10 3 N11 C15 H10 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C6 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C17 C21 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 N8 C17 C19 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C16 C20 H21 H21A CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 END HET 12Z 39 HETNAM 12Z [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](pyridin- HETNAM 2 12Z 3-yl)methanone FORMUL 12Z C15 H18 N4 O1 S1 RESIDUE 130 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC'2 CONECT C3' 3 C2' C4' HC'3 CONECT C4' 3 C3' C5' HC'4 CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2' CONECT C3B 3 C2B C4B H3' CONECT C4B 3 C3B C5B H4' CONECT C5B 3 C4B C6B H5' CONECT C6B 3 C1B C5B H6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT HC'2 1 C2' CONECT HC'3 1 C3' CONECT HC'4 1 C4' CONECT HO6 1 O6' CONECT H2' 1 C2B CONECT H3' 1 C3B CONECT H4' 1 C4B CONECT H5' 1 C5B CONECT H6' 1 C6B END HET 130 41 HETNAM 130 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDIN HETNAM 2 130 E FORMUL 130 C20 H16 N4 O1 RESIDUE 132 43 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT C9 3 C5 C8 HC9 CONECT C8 3 N3 C9 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC'2 CONECT C3' 3 C2' C4' HC'3 CONECT C4' 3 C3' C5' HC'4 CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2' CONECT C3B 3 C2B C4B H3' CONECT C4B 3 C3B C5B H4' CONECT C5B 3 C4B C6B H5' CONECT C6B 3 C1B C5B H6' CONECT CL2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC9 1 C9 CONECT HC'2 1 C2' CONECT HC'3 1 C3' CONECT HC'4 1 C4' CONECT HO6 1 O6' CONECT H2' 1 C2B CONECT H3' 1 C3B CONECT H4' 1 C4B CONECT H5' 1 C5B CONECT H6' 1 C6B END HET 132 43 HETNAM 132 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOX HETNAM 2 132 AMIDINE FORMUL 132 C21 H17 Cl1 N3 O1 1+ RESIDUE 133 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC'2 CONECT C3' 3 C2' C4' HC'3 CONECT C4' 3 C3' C5' HC'4 CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO'6 CONECT O5' 2 C5' C10 CONECT C10 4 O5' C20 H101 H102 CONECT C20 4 C10 C30 C40 H20 CONECT C30 4 C20 H301 H302 H303 CONECT C40 4 C20 H401 H402 H403 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT HC'2 1 C2' CONECT HC'3 1 C3' CONECT HC'4 1 C4' CONECT HO'6 1 O6' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H20 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET 133 44 HETNAM 133 6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDA HETNAM 2 133 ZOLE-5-CARBOXAMIDINE FORMUL 133 C18 H19 F1 N4 O2 RESIDUE 134 52 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC'2 CONECT C3' 3 C2' C4' HC'3 CONECT C4' 3 C3' C5' HC'4 CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO'6 CONECT O5' 2 C5' C6B CONECT C1B 4 C2B C6B CM H1' CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B C4B H3'1 H3'2 CONECT C4B 4 C3B C5B H4'1 H4'2 CONECT C5B 4 C4B C6B H5'1 H5'2 CONECT C6B 4 O5' C1B C5B H6' CONECT CM 4 C1B HM1 HM2 HM3 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT HN4 1 CN4 CONECT HC'2 1 C2' CONECT HC'3 1 C3' CONECT HC'4 1 C4' CONECT HO'6 1 O6' CONECT H1' 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H3'1 1 C3B CONECT H3'2 1 C3B CONECT H4'1 1 C4B CONECT H4'2 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H6' 1 C6B CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET 134 52 HETNAM 134 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL HETNAM 2 134 ]-1H-INDOLE-5-CARBOXAMIDINE FORMUL 134 C22 H24 F1 N3 O2 RESIDUE 135 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT C8 3 N3 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 O14 CONECT O14 2 C14 H14 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 END HET 135 32 HETNAM 135 N-(4-CARBAMIMIDOYL-PHENYL)-2-HYDROXY-BENZAMIDE FORMUL 135 C14 H13 N3 O2 RESIDUE 136 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT C8 3 N3 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C21 C12 CONECT C21 4 C11 H211 H212 H213 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 I13 C14 CONECT I13 1 C13 CONECT C14 3 C9 C13 O14 CONECT O14 2 C14 H14 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H12 1 C12 CONECT H14 1 O14 END HET 136 35 HETNAM 136 N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-M HETNAM 2 136 ETHYL-BENZAMIDE FORMUL 136 C15 H13 Cl1 I1 N3 O2 RESIDUE 137 41 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HO'4 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 C2' NH H1'1 H1'2 CONECT NH 3 C1' C2 HNH CONECT C1 3 C2 C6 C7 CONECT C2 3 NH C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O71 O72 CONECT O71 2 C7 HO7 CONECT O72 1 C7 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HO'4 1 O4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HNH 1 NH CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O71 END HET 137 41 HETNAM 137 1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-PHOSPHAT HETNAM 2 137 E FORMUL 137 C12 H18 N1 O9 P1 RESIDUE 138 89 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA21 HA22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 2 C4 HO4 CONECT C4A 3 C4 C8A C5 CONECT C8A 3 N1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C9 C5 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 OA2 CA1 C14 CONECT OA2 2 C10 HA2 CONECT CA1 4 C10 N18 HA11 HA12 CONECT C5 3 C4A C6 H5 CONECT C13 3 C12 C14 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C17 C16 CONECT C17 3 C11 O17 N CONECT O17 1 C17 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C10 C13 C15 CONECT N 3 C17 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OT CONECT O 2 C HO CONECT OT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD HE1 CONECT C24 4 O24 C23 C25 H24 CONECT O24 2 C24 HO5 CONECT C23 4 C24 O23 C22 H23 CONECT O23 2 C23 HO3 CONECT C22 4 C23 O26 N21 H22 CONECT O26 2 C22 C25 CONECT C25 4 C24 O26 C27 H25 CONECT C27 4 C25 O28 H271 H272 CONECT O28 2 C27 P29 CONECT N21 3 C22 C20 H21 CONECT C20 3 N21 O20 C19 CONECT O20 1 C20 CONECT C19 4 C20 N18 H191 H192 CONECT N18 3 CA1 C19 H18 CONECT P29 4 O28 O30 O31 O32 CONECT O30 2 P29 HO0 CONECT O31 2 P29 HO1 CONECT O32 1 P29 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT HO4 1 O4 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HA2 1 OA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 OE1 CONECT H24 1 C24 CONECT HO5 1 O24 CONECT H23 1 C23 CONECT HO3 1 O23 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H21 1 N21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 N18 CONECT HO0 1 O30 CONECT HO1 1 O31 END HET 138 89 HETNAM 138 N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLU HETNAM 2 138 TAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUIN HETNAM 3 138 AZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE FORMUL 138 C30 H37 N6 O15 P1 RESIDUE 139 67 CONECT PA 4 O1A O2A O5D O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5D 2 PA C5D CONECT PB 4 O1B O2B O3A O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PA PB CONECT N9A 3 C4A C8A C1D CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT C5D 4 O5D C4D HA51 HA52 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C1D 4 N9A O4D C2D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HD2 CONECT C3D 4 C4D C2D O3D H3D CONECT O3D 2 C3D HD3 CONECT O5B 2 C5B HB5 CONECT C5B 4 O5B C4B HU51 HU52 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N1U H1B CONECT C2B 4 C1B C3B HU21 HU22 CONECT C3B 4 C4B C2B O3B H3B CONECT O3B 2 PB C3B CONECT N1U 3 C1B C6U C2U CONECT C6U 3 N1U C5U H6U CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 3 C2U C4U HN3U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C6U C4U H5U CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A CONECT HA51 1 C5D CONECT HA52 1 C5D CONECT H4D 1 C4D CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HD2 1 O2D CONECT H3D 1 C3D CONECT HD3 1 O3D CONECT HB5 1 O5B CONECT HU51 1 C5B CONECT HU52 1 C5B CONECT H4B 1 C4B CONECT H1B 1 C1B CONECT HU21 1 C2B CONECT HU22 1 C2B CONECT H3B 1 C3B CONECT H6U 1 C6U CONECT HN3U 1 N3U CONECT H5U 1 C5U END HET 139 67 HETNAM 139 ADENOSINE-5'-[TRIHYDROGEN DIPHOSPHATE] P'-3'-ESTER WITH HETNAM 2 139 2'-DEOXYURIDINE FORMUL 139 C19 H25 N7 O14 P2 RESIDUE 13A 33 CONECT O21 1 S16 CONECT S16 4 O21 O20 N17 N15 CONECT O20 1 S16 CONECT N17 3 S16 C18 H17 CONECT C18 3 N17 O19 C13 CONECT O19 1 C18 CONECT C13 3 C18 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N10 H11 CONECT N15 3 S16 C14 H15 CONECT C14 3 C13 N15 N10 CONECT N10 3 C11 C14 C5 CONECT C5 4 N10 O1 C4 H5 CONECT O1 2 C5 C2 CONECT C4 4 C5 O7 C3 H4 CONECT O7 2 C4 HO7 CONECT C3 4 C4 O6 C2 H3 CONECT O6 2 C3 HO6 CONECT C2 4 O1 C3 C8 H2 CONECT C8 4 C2 O9 H81 H82 CONECT O9 2 C8 HO9 CONECT H17 1 N17 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 END HET 13A 33 HETNAM 13A 7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)- HETNAM 2 13A 2,2-DIOXO-1,2R,3R,7-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6 HETNAM 3 13A ]THIADIAZIN-4S-ONE FORMUL 13A C9 H12 N4 O7 S1 RESIDUE 13C 43 CONECT C1 3 C2 O2 N1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N1 H171 H172 CONECT O2 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT N1 3 C1 C17 H1 CONECT O5 1 C9 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H3 1 O3 CONECT HA 1 O4 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 END HET 13C 43 HETNAM 13C (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2 HETNAM 2 13C -BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE FORMUL 13C C17 H20 Cl1 N1 O4 RESIDUE 13D 15 CONECT CA 4 CB NAA HAC1 HAC2 CONECT CB 4 CA CC HBC1 HBC2 CONECT CC 4 CB ND HCC1 HCC2 CONECT ND 3 CC HDN1 HDN2 CONECT NAA 3 CA HAA1 HAA2 CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HDN1 1 ND CONECT HDN2 1 ND CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET 13D 15 HETNAM 13D 1,3-DIAMINOPROPANE FORMUL 13D C3 H10 N2 RESIDUE 13E 41 CONECT N 3 C1 H1 H2 CONECT C1 4 N C2 C9 H4 CONECT C2 4 C1 C3 H5 H6 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 H7 CONECT C5 3 C3 C7 H8 CONECT C6 3 C4 C8 H9 CONECT C7 3 C5 C8 H10 CONECT C8 3 C6 C7 H11 CONECT C9 4 C1 N2 H12 H13 CONECT N2 3 C9 C10 H14 CONECT C10 4 N2 C11 C H16 CONECT C11 4 C10 C12 H17 H18 CONECT C12 4 C11 SD H19 H20 CONECT SD 2 C12 C13 CONECT C13 4 SD H21 H22 H23 CONECT C 3 C10 O O1 CONECT O 1 C CONECT O1 2 C H24 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 N2 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 O1 END HET 13E 41 HETNAM 13E N-[(2S)-2-amino-3-phenylpropyl]-L-methionine FORMUL 13E C14 H22 N2 O2 S1 RESIDUE 13F 37 CONECT C4 3 C5 C3 H1 CONECT C14 4 C13 N H2 H3 CONECT C5 3 C4 C12 S CONECT C6 3 C11 C7 N2 CONECT C11 3 C6 C10 H4 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 H7 CONECT C10 3 C11 C9 H8 CONECT C12 3 C5 C13 H9 CONECT C13 3 C14 C12 C2 CONECT N1 3 C1 C2 H10 CONECT N2 3 C6 S H11 CONECT C3 3 C4 C2 H12 CONECT O2 1 C1 CONECT C1 3 N1 O2 N CONECT C2 3 C13 N1 C3 CONECT N 3 C14 C1 C CONECT C 4 N H13 H14 H15 CONECT S 4 C5 N2 O O1 CONECT O 1 S CONECT O1 1 S CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C11 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 N1 CONECT H11 1 N2 CONECT H12 1 C3 CONECT H13 1 C CONECT H14 1 C CONECT H15 1 C END HET 13F 37 HETNAM 13F 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6 HETNAM 2 13F -sulfonamide FORMUL 13F C15 H15 N3 O3 S1 RESIDUE 13H 53 CONECT C18 4 C17 H118 H218 H318 CONECT C17 4 C18 C16 H117 H217 CONECT C16 4 C17 C15 H116 H216 CONECT C15 4 C16 C14 H115 H215 CONECT C14 4 C15 C13 H114 H214 CONECT C13 4 C14 O3 C12 H13 CONECT O3 2 C13 H3 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 4 C9 C7 H18C H28C CONECT C7 4 C8 C6 H17C H27C CONECT C6 4 C7 C5 H16C H26C CONECT C5 4 C6 C4 H15C H25C CONECT C4 4 C5 C3 H14C H24C CONECT C3 4 C4 C2 H13C H23C CONECT C2 4 C3 C1 H12C H22C CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H13 1 C13 CONECT H3 1 O3 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H18C 1 C8 CONECT H28C 1 C8 CONECT H17C 1 C7 CONECT H27C 1 C7 CONECT H16C 1 C6 CONECT H26C 1 C6 CONECT H15C 1 C5 CONECT H25C 1 C5 CONECT H14C 1 C4 CONECT H24C 1 C4 CONECT H13C 1 C3 CONECT H23C 1 C3 CONECT H12C 1 C2 CONECT H22C 1 C2 CONECT H1 1 O1 END HET 13H 53 HETNAM 13H (9Z,11E,13S)-13-HYDROXYOCTADECA-9,11-DIENOIC ACID FORMUL 13H C18 H32 O3 RESIDUE 13I 54 CONECT C01 3 C02 C06 O28 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 O27 CONECT C04 3 C03 C05 CL CONECT C05 3 C04 C06 C19 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09 CONECT C10 4 N09 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C21 H17 CONECT C18 3 C17 C19 O20 CONECT C19 4 C05 C18 H191 H192 CONECT O20 1 C18 CONECT C21 4 C17 O22 O23 H21 CONECT O22 2 C21 H22 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT CL 1 C04 CONECT O27 2 C03 H27 CONECT O28 2 C01 H28 CONECT H02 1 C02 CONECT H28 1 O28 CONECT H27 1 O27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H09 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 O22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET 13I 54 HETNAM 13I (E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4, HETNAM 2 13I 7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE- HETNAM 3 13I 10-CARBOXYLATE FORMUL 13I C20 H26 Cl1 N1 O6 RESIDUE 13J 71 CONECT C4 3 C6 C13 H1 CONECT C7 3 C5 C14 H2 CONECT C6 3 C4 C14 H3 CONECT C9 3 N30 N31 H4 CONECT C13 3 C4 C5 C29 CONECT C20 4 C21 C22 H5 H6 CONECT C21 4 C20 C24 H7 H8 CONECT C8 3 C11 C12 H9 CONECT C18 3 C12 N36 O37 CONECT C16 3 C10 N30 N33 CONECT C19 3 C28 N34 O38 CONECT C26 4 C29 H10 H11 H12 CONECT C1 3 C2 C3 H13 CONECT C2 3 C1 C11 H14 CONECT C3 3 C1 C12 H15 CONECT C5 3 C7 C13 H16 CONECT C10 3 C16 C15 C17 CONECT C11 3 C8 C2 C15 CONECT C12 3 C8 C18 C3 CONECT C14 3 C7 C6 N36 CONECT C15 3 C10 C11 N32 CONECT C17 3 C10 N31 N35 CONECT C22 4 C20 N34 H17 H18 CONECT C23 4 C24 N34 H19 H20 CONECT C24 4 C21 C23 N33 H21 CONECT C25 4 C28 H22 H23 H24 CONECT C27 4 C29 H25 H26 H27 CONECT C28 4 C19 C25 H28 H29 CONECT C29 4 C13 C26 C27 H30 CONECT N30 2 C9 C16 CONECT N31 2 C9 C17 CONECT N32 2 C15 N33 CONECT N33 3 C16 C24 N32 CONECT N34 3 C19 C22 C23 CONECT N35 3 C17 H31 H32 CONECT N36 3 C18 C14 H33 CONECT O37 1 C18 CONECT O38 1 C19 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C8 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C5 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 N35 CONECT H32 1 N35 CONECT H33 1 N36 END HET 13J 71 HETNAM 13J 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazo HETNAM 2 13J lo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benza HETNAM 3 13J mide FORMUL 13J C29 H33 N7 O2 RESIDUE 13K 53 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 N03 N05 CONECT N03 2 C02 C04 CONECT C04 3 N03 C07 H04 CONECT N05 2 C02 C06 CONECT C06 3 N05 C07 H06 CONECT C07 3 C04 C06 C08 CONECT C08 3 C07 C09 N10 CONECT C09 3 C08 C19 H09 CONECT N10 2 C08 C11 CONECT C11 3 N10 N12 N18 CONECT N12 3 C11 C13 C17 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 4 N12 C16 H17 H17A CONECT N18 2 C11 C19 CONECT C19 3 C09 N18 N20 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C28 H23 CONECT C24 3 C21 C25 H24 CONECT C25 3 C24 O26 C28 CONECT O26 2 C25 C27 CONECT C27 4 O26 H27 H27A H27B CONECT C28 3 C23 C25 O29 CONECT O29 2 C28 C30 CONECT C30 4 O29 H30 H30A H30B CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET 13K 53 HETNAM 13K N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipy HETNAM 2 13K rimidine-2',6-diamine FORMUL 13K C20 H23 N7 O3 RESIDUE 13L 71 CONECT C4 3 C6 C13 H1 CONECT C7 3 C5 C14 H2 CONECT C6 3 C4 C14 H3 CONECT C9 3 N30 N31 H4 CONECT C13 3 C4 C5 C29 CONECT C20 4 C21 C22 H5 H6 CONECT C21 4 C20 C24 H7 H8 CONECT C8 3 C11 C12 H9 CONECT C18 3 C12 N36 O37 CONECT C16 3 C10 N30 N33 CONECT C19 3 C28 N34 O38 CONECT C26 4 C29 H10 H11 H12 CONECT C1 3 C2 C3 H13 CONECT C2 3 C1 C11 H14 CONECT C3 3 C1 C12 H15 CONECT C5 3 C7 C13 H16 CONECT C10 3 C16 C15 C17 CONECT C11 3 C8 C2 C15 CONECT C12 3 C8 C18 C3 CONECT C14 3 C7 C6 N36 CONECT C15 3 C10 C11 N32 CONECT C17 3 C10 N31 N35 CONECT C22 4 C20 N34 H17 H18 CONECT C23 4 C24 N34 H19 H20 CONECT C24 4 C21 C23 N33 H21 CONECT C25 4 C28 H22 H23 H24 CONECT C27 4 C29 H25 H26 H27 CONECT C28 4 C19 C25 H28 H29 CONECT C29 4 C13 C26 C27 H30 CONECT N30 2 C9 C16 CONECT N31 2 C9 C17 CONECT N32 2 C15 N33 CONECT N33 3 C16 C24 N32 CONECT N34 3 C19 C22 C23 CONECT N35 3 C17 H31 H32 CONECT N36 3 C18 C14 H33 CONECT O37 1 C18 CONECT O38 1 C19 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C8 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C5 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 N35 CONECT H32 1 N35 CONECT H33 1 N36 END HET 13L 71 HETNAM 13L 3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazo HETNAM 2 13L lo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benza HETNAM 3 13L mide FORMUL 13L C29 H33 N7 O2 RESIDUE 13M 62 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 C5 H2 CONECT O2 2 C1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C9 C12 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C2 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C15 CONECT C9 3 O3 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 O3 H12 H12A H12B CONECT C15 4 C8 N99 H15 H15A CONECT C17 3 C19 C87 C93 CONECT C19 3 C17 C96 C98 CONECT C22 3 C87 C99 H22 CONECT C85 3 C86 C95 H85 CONECT C86 3 C85 C88 H86 CONECT C87 3 C17 C22 C97 CONECT C88 3 C86 C89 H88 CONECT C89 3 C88 C91 C96 CONECT C91 3 C89 C92 H91 CONECT C92 3 C91 C98 H92 CONECT C93 3 C17 C94 H93 CONECT C94 3 C93 C95 H94 CONECT C95 3 C85 C94 C96 CONECT C96 3 C19 C89 C95 CONECT C97 3 C87 N99 O99 CONECT C98 3 C19 C92 C99 CONECT C99 3 C22 C98 H99 CONECT N99 3 C15 C97 HN99 CONECT O99 1 C97 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H22 1 C22 CONECT H85 1 C85 CONECT H86 1 C86 CONECT H88 1 C88 CONECT H91 1 C91 CONECT H92 1 C92 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H99 1 C99 CONECT HN99 1 N99 END HET 13M 62 HETNAM 13M (2S)-2-(4-methoxy-3-{[(pyren-1-ylcarbonyl)amino]methyl} HETNAM 2 13M benzyl)butanoic acid FORMUL 13M C30 H27 N1 O4 RESIDUE 13N 60 CONECT CAL 3 CAJ CBC HAL CONECT CAJ 3 CAL CAI HAJ CONECT CAI 3 CAJ CAK HAI CONECT CAK 3 CAI CAM HAK CONECT CAM 3 CAK CBC HAM CONECT CBC 3 CAL CAM CAT CONECT CAT 4 CBC NAW HAT1 HAT2 CONECT NAW 3 CAT CAZ HAW CONECT CAZ 3 NAW OAC CBG CONECT OAC 1 CAZ CONECT CBG 4 CAZ CAS CAX HBG CONECT CAS 4 CBG CAQ HAS1 HAS2 CONECT CAQ 4 CAS CAO HAQ1 HAQ2 CONECT CAO 4 CAQ CAG HAO1 HAO2 CONECT CAG 3 CAO CAH HAG CONECT CAH 3 CAG CAP HAH CONECT CAP 4 CAH CAR HAP1 HAP2 CONECT CAR 4 CAP NAV HAR1 HAR2 CONECT NAV 3 CAR CAY HAV CONECT CAY 3 NAV OAB CBF CONECT OAB 1 CAY CONECT CBF 3 CAY CBB CBE CONECT CBB 3 CBF OAE CAN CONECT OAE 2 CBB HAE CONECT CAN 3 CBB CBA HAN CONECT CBA 3 CAN OAD CBD CONECT OAD 2 CBA HAD CONECT CBD 3 CBA CL1 CBE CONECT CL1 1 CBD CONECT CBE 3 CBF CBD CAU CONECT CAU 4 CBE CAX HAU1 HAU2 CONECT CAX 3 CBG CAU OAA CONECT OAA 1 CAX CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAW 1 NAW CONECT HBG 1 CBG CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAV 1 NAV CONECT HAE 1 OAE CONECT HAN 1 CAN CONECT HAD 1 OAD CONECT HAU1 1 CAU CONECT HAU2 1 CAU END HET 13N 60 HETNAM 13N (5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO- HETNAM 2 13N 1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADEC HETNAM 3 13N INE-10-CARBOXAMIDE FORMUL 13N C25 H27 Cl1 N2 O5 RESIDUE 13P 17 CONECT P 4 O1P O2P O3P O1 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O1 2 P C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET 13P 17 HETNAM 13P 1,3-DIHYDROXYACETONEPHOSPHATE FORMUL 13P C3 H7 O6 P1 RESIDUE 13Q 52 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N1 C11 H5 CONECT N1 3 C7 C8 C18 CONECT O1 1 C8 CONECT C8 3 N1 O1 C9 CONECT O2 1 C23 CONECT C9 4 C8 C10 C22 H6 CONECT C10 4 C9 C11 H8 H7 CONECT C11 4 C7 C10 C12 H9 CONECT C12 3 C11 C13 C14 CONECT C13 3 C12 C17 H10 CONECT C14 3 C12 C15 H11 CONECT C15 3 C14 C16 CL2 CONECT O3 2 C23 H23 CONECT C16 3 C15 C17 H12 CONECT C17 3 C13 C16 H13 CONECT C18 4 N1 C19 H15 H14 CONECT C19 4 C18 C20 C21 H16 CONECT C20 4 C19 C21 H18 H17 CONECT C21 4 C19 C20 H20 H19 CONECT C22 4 C9 C23 H22 H21 CONECT C23 3 O2 O3 C22 CONECT CL1 1 C3 CONECT CL2 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H8 1 C10 CONECT H7 1 C10 CONECT H9 1 C11 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H23 1 O3 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H15 1 C18 CONECT H14 1 C18 CONECT H16 1 C19 CONECT H18 1 C20 CONECT H17 1 C20 CONECT H20 1 C21 CONECT H19 1 C21 CONECT H22 1 C22 CONECT H21 1 C22 END HET 13Q 52 HETNAM 13Q [(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cy HETNAM 2 13Q clopropylmethyl)-2-oxopiperidin-3-yl]acetic acid FORMUL 13Q C23 H23 Cl2 N1 O3 RESIDUE 13R 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 4 C12 C14 O21 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C1 CONECT O20 2 C1 H201 CONECT O21 2 C13 O22 CONECT O22 2 O21 H221 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 O20 CONECT H221 1 O22 END HET 13R 54 HETNAM 13R 13(R)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID FORMUL 13R C18 H32 O4 RESIDUE 13S 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 4 C12 C14 O21 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C1 CONECT O20 2 C1 H201 CONECT O21 2 C13 O22 CONECT O22 2 O21 H221 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 O20 CONECT H221 1 O22 END HET 13S 54 HETNAM 13S 13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID FORMUL 13S C18 H32 O4 RESIDUE 13T 92 CONECT O1 2 C1 C29 CONECT O2 1 C1 CONECT O3 2 C2 HO3 CONECT O4 2 C3 C32 CONECT O5 1 C5 CONECT O6 2 C7 HO6 CONECT O7 1 C11 CONECT O9 1 C15 CONECT O10 2 C17 HO10 CONECT C1 3 O1 O2 C2 CONECT C2 4 O3 C1 C3 H2 CONECT C3 4 O4 C2 C4 H3 CONECT C4 4 C3 C5 C24 H4 CONECT C5 3 O5 C4 C6 CONECT C6 4 C5 C7 C25 H6 CONECT C7 4 O6 C6 C8 H7 CONECT C8 3 C7 C9 C26 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 C27 H10 CONECT C11 3 O7 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C28 H14 CONECT C15 3 O9 C14 C16 CONECT C16 4 C15 C17 C29 H16 CONECT C17 4 O10 C16 C18 H17 CONECT C18 4 C17 C19 C30 O11 CONECT C19 4 C18 C20 O11 H19 CONECT C20 4 C19 C21 C31 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C4 H241 H242 H243 CONECT C25 4 C6 H251 H252 H253 CONECT C26 4 C8 H261 H262 H263 CONECT C27 4 C10 H271 H272 H273 CONECT C28 4 C14 H281 H282 H283 CONECT C29 4 O1 C16 H291 H292 CONECT C30 4 C18 H301 H302 H303 CONECT C31 4 C20 H311 H312 H313 CONECT C32 4 O4 H321 H322 H323 CONECT O11 2 C18 C19 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO10 1 O10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET 13T 92 HETNAM 13T 13-DEOXYTEDANOLIDE FORMUL 13T C32 H50 O10 RESIDUE 13U 65 CONECT C14 3 O32 C5 N1 CONECT O32 1 C14 CONECT C5 4 C14 N21 H5 H5A CONECT N21 3 C5 C49 HN21 CONECT C49 4 N21 C48 C42 H49 CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C45 H46 H46A CONECT C45 4 C46 C44 H45 H45A CONECT C44 4 C45 C43 H44 H44A CONECT C43 4 C44 C42 H43 H43A CONECT C42 4 C49 C43 H42 H42A CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C21 C27 CONECT C21 3 C28 N46 N47 CONECT N46 2 C21 HN46 CONECT N47 3 C21 HN47 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN21 1 N21 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H27 1 C27 CONECT H26 1 C26 END HET 13U 65 HETSYN 13U (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctyl HETSYN 2 13U amino)ethanoyl]pyrrolidine-2-carboxamide HETNAM 13U N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinam HETNAM 2 13U ide FORMUL 13U C23 H35 N5 O2 RESIDUE 13V 49 CONECT N3 3 C15 H1 H2 CONECT C15 3 N3 N2 N4 CONECT N2 2 C15 C14 CONECT N4 2 C15 C16 CONECT C16 3 N4 C17 H3 CONECT C17 3 C16 O2 C14 CONECT O2 2 C17 C18 CONECT C18 4 O2 C19 H4 H5 CONECT C19 4 C18 O3 H6 H7 CONECT O3 2 C19 C20 CONECT C20 4 O3 H8 H9 H10 CONECT C14 3 N2 C17 C11 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 N1 H11 CONECT N1 3 C10 C9 H12 CONECT C12 3 C11 C9 C13 CONECT C9 3 N1 C12 C8 CONECT C8 3 C9 C7 H13 CONECT C7 3 C8 C6 H14 CONECT C13 3 C12 C6 H15 CONECT C6 3 C7 C13 C5 CONECT C5 2 C6 C4 CONECT C4 2 C5 C1 CONECT C1 4 C4 C3 C2 O1 CONECT C3 4 C1 H16 H17 H18 CONECT C2 4 C1 H19 H20 H21 CONECT O1 2 C1 H22 CONECT H1 1 N3 CONECT H2 1 N3 CONECT H3 1 C16 CONECT H4 1 C18 CONECT H5 1 C18 CONECT H6 1 C19 CONECT H7 1 C19 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C10 CONECT H12 1 N1 CONECT H13 1 C8 CONECT H14 1 C7 CONECT H15 1 C13 CONECT H16 1 C3 CONECT H17 1 C3 CONECT H18 1 C3 CONECT H19 1 C2 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 O1 END HET 13V 49 HETNAM 13V 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-ind HETNAM 2 13V ol-5-yl}-2-methylbut-3-yn-2-ol FORMUL 13V C20 H22 N4 O3 RESIDUE 13W 39 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C17 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 C8 C10 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 S1 C11 CONECT S1 2 C9 C10 CONECT C10 3 C7 S1 H6 CONECT C11 4 C9 C12 N2 C15 CONECT C12 4 C11 C13 H7 H8 CONECT C13 3 C12 N1 O1 CONECT N1 3 C13 C14 C16 CONECT C14 3 N1 N2 N3 CONECT N2 3 C11 C14 H17 CONECT N3 2 C14 H9 CONECT C15 4 C11 H11 H12 H13 CONECT C16 4 N1 H14 H15 H16 CONECT O1 1 C13 CONECT C17 2 C3 N4 CONECT N4 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 N3 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 N2 END HET 13W 39 HETNAM 13W 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimi HETNAM 2 13W din-4-yl]thiophen-3-yl}benzonitrile FORMUL 13W C17 H16 N4 O1 S1 RESIDUE 13X 15 CONECT O9 2 C4 H1 CONECT C4 3 O9 C3 C5 CONECT C3 3 C4 C2 H2 CONECT C2 3 C3 O8 C1 CONECT O8 2 C2 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 O7 C1 CONECT O7 2 C6 H5 CONECT C1 3 C2 C6 H6 CONECT H1 1 O9 CONECT H2 1 C3 CONECT H3 1 O8 CONECT H4 1 C5 CONECT H5 1 O7 CONECT H6 1 C1 END HET 13X 15 HETSYN 13X Phloroglucinol HETNAM 13X benzene-1,3,5-triol FORMUL 13X C6 H6 O3 RESIDUE 13Y 69 CONECT C2 3 CL1 C3 C7 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 O8 CONECT CL1 1 C2 CONECT C3 3 C2 C4 H3 CONECT C7 3 C2 C6 H4 CONECT O8 2 C6 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 C37 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 C15 CONECT C14 3 C9 C13 H7 CONECT C15 4 C13 C16 N20 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 4 C16 C18 C19 H11 CONECT C18 4 C17 H12 H13 H14 CONECT C19 4 C17 H15 H16 H17 CONECT N20 3 C15 C22 C26 CONECT C22 4 N20 C23 H19 H20 CONECT C23 4 C22 C24 H21 H22 CONECT C24 4 C23 C25 H23 H24 CONECT C25 4 C24 C26 N27 H25 CONECT C26 4 N20 C25 H26 H27 CONECT N27 3 C25 C28 C34 CONECT C28 3 N27 C29 H28 CONECT C29 3 C28 C30 C36 CONECT C30 3 C29 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C34 H29 CONECT C34 3 N27 N32 O35 CONECT O35 1 C34 CONECT C36 4 C29 H30 H31 H32 CONECT C37 3 C10 O38 O39 CONECT O38 2 C37 H33 CONECT O39 1 C37 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C28 CONECT H29 1 N32 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C36 CONECT H33 1 O38 END HET 13Y 69 HETNAM 13Y 2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methy HETNAM 2 13Y l-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-y HETNAM 3 13Y l]butyl}benzoic acid FORMUL 13Y C28 H32 Cl1 N3 O5 RESIDUE 13Z 55 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 F1 H3 CONECT C4 4 C3 N1 H4 H4A CONECT C5 3 C6 N1 O1 CONECT C6 4 C5 N4 H6 H6A CONECT C7 4 C1 C8 O2 H7 CONECT N1 3 C1 C4 C5 CONECT N2 2 N3 C8 CONECT N3 2 N2 C9 CONECT N4 3 C6 C11 HN4 CONECT C8 3 C7 N2 O3 CONECT C10 4 C9 C12 C14 C16 CONECT F1 1 C3 CONECT O1 1 C5 CONECT O2 2 C7 HO2 CONECT C9 3 N3 C10 O3 CONECT O3 2 C8 C9 CONECT C12 4 C10 H12 H12A H12B CONECT C14 4 C10 H14 H14A H14B CONECT C16 4 C10 H16 H16A H16B CONECT C11 4 N4 C13 C15 C17 CONECT C13 4 C11 H13 H13A H13B CONECT C15 4 C11 O4 H15 H15A CONECT C17 4 C11 H17 H17A H17B CONECT O4 2 C15 HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT HN4 1 N4 CONECT HO2 1 O2 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HO4 1 O4 END HET 13Z 55 HETNAM 13Z 2-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-y HETNAM 2 13Z l)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl) HETNAM 3 13Z amino]-2-methylpropan-1-ol FORMUL 13Z C17 H29 F1 N4 O4 RESIDUE 140 57 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N H21 H22 CONECT N 3 C2 C3 HN CONECT C3 3 N O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN 1 N CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 140 57 HETSYN 140 N-HEXADECANOYLGLYCINE HETNAM 140 N-PALMITOYLGLYCINE FORMUL 140 C18 H35 N1 O3 RESIDUE 141 15 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 N8 H1 CONECT N8 3 C7 N9 H2 CONECT N9 3 N8 C4 H5 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT O2 1 C2 CONECT C2 3 N3 O2 N1 CONECT N1 3 C6 C2 H4 CONECT H1 1 C7 CONECT H2 1 N8 CONECT H4 1 N1 CONECT H5 1 N9 END HET 141 15 HETSYN 141 Alloxanthine HETNAM 141 Oxypurinol FORMUL 141 C5 H4 N4 O2 RESIDUE 142 30 CONECT NN 3 N CA HNN CONECT N 3 NN HN1 HN2 CONECT CA 4 NN CB CB1 C CONECT CB 4 CA CG HB1 HB2 CONECT CB1 4 CA HB11 HB12 HB13 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ OE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OE1 2 CE1 HE1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOX CONECT HNN 1 NN CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HE1 1 OE1 CONECT HOX 1 OXT END HET 142 30 HETSYN 142 KINSON, 3-(3,4-DIHYDROXY-PHENYL)-2-HYDRAZINO-2-METHYL-P HETSYN 2 142 ROPIONIC ACID HETNAM 142 CARBIDOPA FORMUL 142 C10 H14 N2 O4 RESIDUE 143 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT C 3 CA O OXT CONECT O 1 C CONECT CI 4 NI CJ CF HI CONECT NI 3 CI HI1 HI2 CONECT CJ 3 CI OJ1 OJ2 CONECT OJ1 2 CJ HJ1 CONECT OJ2 1 CJ CONECT CF 3 CI OF CE CONECT OF 2 CF NX CONECT NX 3 OF CD HX CONECT CD 4 SG NX CE HD CONECT CE 3 CF CD HE CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HI 1 CI CONECT HI1 1 NI CONECT HI2 1 NI CONECT HJ1 1 OJ1 CONECT HX 1 NX CONECT HD 1 CD CONECT HE 1 CE CONECT HXT 1 OXT END HET 143 30 HETSYN 143 2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO-ISOXAZO HETSYN 2 143 L-3-YLSULFANYL]-PROPIONIC ACID HETNAM 143 S-2,3-DIHYDRO-5-GLYCIN-2-YL-ISOXAZOL-3-YL-CYSTEINE FORMUL 143 C8 H13 N3 O5 S1 RESIDUE 144 20 CONECT C1 4 N H11 H12 H13 CONECT N 4 C1 C2 C3 C4 CONECT C2 4 N O2 H21 H22 CONECT O2 2 C2 HO2 CONECT C3 4 N O3 H31 H32 CONECT O3 2 C3 HO3 CONECT C4 4 N O4 H41 H42 CONECT O4 2 C4 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 END HET 144 20 HETNAM 144 TRIS-HYDROXYMETHYL-METHYL-AMMONIUM FORMUL 144 C4 H12 N1 O3 1+ RESIDUE 145 36 CONECT C1 4 C2 O5 O1' H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT O1' 2 C1 C1' CONECT C1' 3 O1' C2' C6' CONECT C2' 3 C1' C3' N1' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N1' 3 C2' O2' O3' CONECT O2' 1 N1' CONECT O3' 1 N1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 145 36 HETNAM 145 1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE FORMUL 145 C12 H15 N1 O8 RESIDUE 146 106 CONECT C1 3 N2 N7 O1 CONECT C2 4 C20 N2 H21A H22 CONECT C3 4 C4 C31 N2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C61 N7 H6 CONECT C7 4 C70 N7 H71A H72 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C22 N26 O26 CONECT C27 3 N26 N3 N27 CONECT C9 3 C11 C29 H9 CONECT C11 3 C9 C13 H11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C28 H14 CONECT C28 3 C14 C29 N27 CONECT C29 3 C9 C28 N3 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C75 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 C73 C76 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C70 C74 H75 CONECT C76 3 C72 N76 O76 CONECT C77 3 N76 N1 N77 CONECT C15 3 C8 C79 H15 CONECT C8 3 C15 C10 H8 CONECT C10 3 C8 C12 H10 CONECT C12 3 C10 C78 H12 CONECT C78 3 C12 C79 N77 CONECT C79 3 C15 C78 N1 CONECT N2 3 C1 C2 C3 CONECT N7 3 C1 C6 C7 CONECT N26 3 C26 C27 HN6 CONECT N3 3 C27 C29 HN3 CONECT N27 2 C27 C28 CONECT N76 3 C76 C77 HN7 CONECT N1 2 C77 C79 CONECT N77 3 C77 C78 HN77 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O26 1 C26 CONECT O76 1 C76 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN6 1 N26 CONECT HN3 1 N3 CONECT HN7 1 N76 CONECT HN77 1 N77 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 146 106 HETSYN 146 SD146 HETNAM 146 [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5, HETNAM 2 146 6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN HETNAM 3 146 E-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-Y HETNAM 4 146 LBENZAMIDE] FORMUL 146 C49 H44 N8 O5 RESIDUE 147 36 CONECT C1 4 C2 O5 O1' H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT O1' 2 C1 C1' CONECT C1' 3 O1' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N1' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N1' 3 C4' O2' O3' CONECT O2' 1 N1' CONECT O3' 1 N1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 147 36 HETNAM 147 1-O-[P-NITROPHENYL]-BETA-D-GALACTOPYRANOSE FORMUL 147 C12 H15 N1 O8 RESIDUE 148 33 CONECT O1 2 C2 HO1 CONECT O2 2 C3 HO2 CONECT O3 2 C4 HO3 CONECT O4 2 C6 HO4 CONECT O5 2 C8 HO5 CONECT N1 3 C1 C5 C7 CONECT C1 4 N1 C2 C3 C4 CONECT C2 4 O1 C1 H21 H22 CONECT C3 4 O2 C1 H31 H32 CONECT C4 4 O3 C1 H41 H42 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 O4 C5 H61 H62 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 O5 C7 H81 H82 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET 148 33 HETNAM 148 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE HETNAM 2 148 -1,3-DIOL FORMUL 148 C8 H19 N1 O5 RESIDUE 149 22 CONECT C1 3 C2 O1 O5 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 149 22 HETSYN 149 (3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2- HETSYN 2 149 one HETNAM 149 D-galactonolactone FORMUL 149 C6 H10 O6 RESIDUE 14A 54 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 HN31 HN32 CONECT N4 3 C2 O5 HN4 CONECT O5 2 N4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 O9 H81 H82 CONECT O9 2 C8 C10 CONECT C10 3 O9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 CL16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C10 C14 H15 CONECT CL16 1 C12 CONECT C17 3 C14 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C23 CONECT C20 4 N19 C21 H201 H202 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 H221 H222 CONECT C23 4 N19 C24 C27 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C23 C26 H271 H272 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 END HET 14A 54 HETNAM 14A N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPEN HETNAM 2 14A TYLBENZAMIDE FORMUL 14A C19 H27 Cl1 N4 O3 RESIDUE 14B 23 CONECT CAA 4 CAI HAA HAAA HAAB CONECT CAB 4 CAJ HAB HABA HABB CONECT NAC 3 CAK HNAC HNAA CONECT OAD 2 CAH HOAD CONECT OAE 1 CAH CONECT CAF 3 CAI CAJ HAF CONECT CAG 3 CAI CAL HAG CONECT CAH 3 OAD OAE CAL CONECT CAI 3 CAA CAF CAG CONECT CAJ 3 CAB CAF CAK CONECT CAK 3 NAC CAJ CAL CONECT CAL 3 CAG CAH CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG END HET 14B 23 HETNAM 14B 2-amino-3,5-dimethylbenzoic acid FORMUL 14B C9 H11 N1 O2 RESIDUE 14C 28 CONECT C10 3 C13 C8 C1 CONECT C13 4 C10 H13 H13A H13B CONECT CL39 1 C30 CONECT C30 3 CL39 C28 N32 CONECT C28 3 C30 C26 H28 CONECT N32 2 C30 C34 CONECT C34 3 N32 C36 H34 CONECT C36 3 C34 C26 H36 CONECT C26 3 C28 C36 N19 CONECT N19 3 C26 C21 C15 CONECT C21 3 N19 O23 C6 CONECT O23 1 C21 CONECT C6 3 C21 C4 C8 CONECT C4 3 C6 C2 H4 CONECT C2 3 C4 C1 H2 CONECT C15 3 N19 O17 C8 CONECT O17 1 C15 CONECT C8 3 C10 C6 C15 CONECT C1 3 C10 C2 H1 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 END HET 14C 28 HETNAM 14C 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)- HETNAM 2 14C dione FORMUL 14C C14 H9 Cl1 N2 O2 RESIDUE 14D 57 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 H4 CONECT N1 3 C3 C4 C6 CONECT C4 3 N1 O1 N2 CONECT O1 1 C4 CONECT N2 3 C4 C5 H5 CONECT C5 3 C2 N2 O2 CONECT O2 1 C5 CONECT C6 4 N1 C7 C10 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C8 N3 H11 H12 CONECT N3 3 C9 C10 C11 CONECT C10 4 C6 N3 H14 H15 CONECT C11 4 N3 C12 H16 H17 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H18 CONECT C14 3 C13 C15 H19 CONECT C15 3 C14 C16 H20 CONECT C16 3 C15 C17 O3 CONECT C17 3 C12 C16 H21 CONECT O3 2 C16 C18 CONECT C18 3 O3 C19 C23 CONECT C19 3 C18 C20 H22 CONECT C20 3 C19 C21 H23 CONECT C21 3 C20 C22 H24 CONECT C22 3 C21 C23 C24 CONECT C23 3 C18 C22 H25 CONECT C24 4 C22 F1 F2 F3 CONECT F1 1 C24 CONECT F2 1 C24 CONECT F3 1 C24 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C17 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C23 END HET 14D 57 HETNAM 14D 5-methyl-1-[(3S)-1-{3-[3-(trifluoromethyl)phenoxy]benzy HETNAM 2 14D l}piperidin-3-yl]pyrimidine-2,4(1H,3H)-dione FORMUL 14D C24 H24 F3 N3 O3 RESIDUE 14E 44 CONECT O4 1 C25 CONECT N1 2 O1 C13 CONECT O1 2 N1 C15 CONECT C25 3 O4 C17 OXT CONECT C17 4 C25 C16 C18 H1 CONECT C16 4 C17 C15 H2 H3 CONECT C14 3 C13 C15 H4 CONECT C13 3 N1 C14 C12 CONECT C12 3 C13 C11 C9 CONECT C11 3 C12 C10 H5 CONECT C10 3 C11 C7 H6 CONECT C7 3 C10 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C12 C8 H9 CONECT C15 3 O1 C16 C14 CONECT C18 4 C17 P1 H10 H11 CONECT P1 4 C18 O2 O3 C19 CONECT O2 2 P1 H12 CONECT O3 1 P1 CONECT C19 3 P1 C20 C24 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 BR1 C23 CONECT BR1 1 C22 CONECT C23 3 C22 C24 H15 CONECT C24 3 C19 C23 H16 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C14 CONECT H5 1 C11 CONECT H6 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 O2 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT OXT 2 C25 HXT CONECT HXT 1 OXT END HET 14E 44 HETNAM 14E (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-p HETNAM 2 14E henyl-1,2-oxazol-5-yl)methyl]propanoic acid FORMUL 14E C19 H17 Br1 N1 O5 P1 RESIDUE 14F 25 CONECT CAA 4 OAH HAA HAAA HAAB CONECT CAB 4 OAI HAB HABA HABB CONECT NAC 3 CAK HNAC HNAA CONECT OAD 2 CAJ HOAD CONECT OAE 1 CAJ CONECT CAF 3 CAK CAL HAF CONECT CAG 3 CAM CAN HAG CONECT OAH 2 CAA CAL CONECT OAI 2 CAB CAM CONECT CAJ 3 OAD OAE CAN CONECT CAK 3 NAC CAF CAN CONECT CAL 3 CAF OAH CAM CONECT CAM 3 CAG OAI CAL CONECT CAN 3 CAG CAJ CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG END HET 14F 25 HETNAM 14F 2-amino-4,5-dimethoxybenzoic acid FORMUL 14F C9 H11 N1 O4 RESIDUE 14H 69 CONECT O21 1 C21 CONECT C21 3 O21 N2 C22 CONECT N2 3 C21 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H1 H1A CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT O4 2 C4 HO4 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 H34 H34A H34B CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 14H 69 HETNAM 14H N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]t HETNAM 2 14H etradecanamide FORMUL 14H C24 H41 N1 O3 RESIDUE 14I 30 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD OAM CONECT CAD 3 CAC CAE CAK CONECT CAE 3 CAD CAF CAG CONECT CAF 3 CAA CAE CAJ CONECT CAG 3 CAE CAH CAN CONECT CAH 3 CAG CAI OAP CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAF CAI HAJ CONECT CAK 3 CAD CAL HAK CONECT CAL 3 CAK OAM CAR CONECT OAM 2 CAC CAL CONECT CAN 3 CAG CAO HAN CONECT CAO 3 CAN OAP CAQ CONECT OAP 2 CAH CAO CONECT CAQ 3 CAO OAT OAU CONECT CAR 3 CAL OAS OAV CONECT OAS 2 CAR HOAS CONECT OAT 1 CAQ CONECT OAU 2 CAQ HOAU CONECT OAV 1 CAR CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HOAS 1 OAS CONECT HOAU 1 OAU END HET 14I 30 HETNAM 14I naphtho[2,1-b:7,8-b']difuran-2,9-dicarboxylic acid FORMUL 14I C16 H8 O6 RESIDUE 14J 12 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 O03 C07 CONECT O03 2 C02 C04 CONECT C04 3 O03 C05 BR1 CONECT C05 3 C01 C04 H2 CONECT BR1 1 C04 CONECT C07 3 C02 O08 O09 CONECT O08 1 C07 CONECT O09 2 C07 H3 CONECT H1 1 C01 CONECT H2 1 C05 CONECT H3 1 O09 END HET 14J 12 HETNAM 14J 5-bromofuran-2-carboxylic acid FORMUL 14J C5 H3 Br1 O3 RESIDUE 14K 64 CONECT C15 4 O14 H1 H2 H3 CONECT O14 2 C15 C11 CONECT C11 3 O14 C12 N10 CONECT C12 3 C11 C13 F16 CONECT C13 3 C12 C8 H4 CONECT F16 1 C12 CONECT N10 2 C11 C9 CONECT C9 3 N10 C8 H5 CONECT C8 3 C13 C9 N7 CONECT N7 3 C8 C2 H6 CONECT C2 3 N7 N1 C3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H7 CONECT C5 3 C6 C25 C4 CONECT C25 4 C5 C36 N26 H8 CONECT C36 4 C25 H9 H10 H11 CONECT N26 3 C25 C31 C27 CONECT C31 4 N26 C30 H13 H14 CONECT C30 4 C31 N29 H15 H16 CONECT C27 4 N26 C28 H17 H18 CONECT C28 4 C27 N29 H19 H20 CONECT N29 3 C30 C28 S32 CONECT S32 4 N29 C33 O35 O34 CONECT C33 4 S32 H21 H22 H23 CONECT O35 1 S32 CONECT O34 1 S32 CONECT C4 3 C5 C3 H24 CONECT C3 3 C2 C4 C17 CONECT C17 3 C3 N22 N18 CONECT N22 2 C17 C21 CONECT N18 2 C17 C19 CONECT C19 3 N18 C23 N20 CONECT C23 4 C19 H25 H26 H27 CONECT N20 2 C19 C21 CONECT C21 3 N22 N20 N24 CONECT N24 3 C21 H28 H29 CONECT H1 1 C15 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C13 CONECT H5 1 C9 CONECT H6 1 N7 CONECT H7 1 C6 CONECT H8 1 C25 CONECT H9 1 C36 CONECT H10 1 C36 CONECT H11 1 C36 CONECT H13 1 C31 CONECT H14 1 C31 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C33 CONECT H22 1 C33 CONECT H23 1 C33 CONECT H24 1 C4 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 N24 CONECT H29 1 N24 END HET 14K 64 HETNAM 14K 4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1- HETNAM 2 14K [4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6 HETNAM 3 14K -methyl-1,3,5-triazin-2-amine FORMUL 14K C22 H28 F1 N9 O3 S1 RESIDUE 14L 45 CONECT C14 4 C13 C15 H14 H15 CONECT C13 4 C14 O13 C12 H13 CONECT O13 2 C13 HO13 CONECT C12 4 C13 O12 C11 H12 CONECT O12 2 C12 HO12 CONECT C11 4 C12 O11 C16 H11 CONECT O11 2 C11 HO11 CONECT C16 3 C11 C10 C15 CONECT C10 3 C16 C17 H10 CONECT C17 3 C10 C18 C9 CONECT C18 3 C17 C21 C19 CONECT C9 3 C17 C8 H9 CONECT C8 3 C9 C20 H8 CONECT C20 3 C8 C21 C7 CONECT C21 3 C18 C20 C22 CONECT C7 3 C20 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C22 H5 CONECT C22 3 C21 C5 C23 CONECT C23 3 C22 C4 C24 CONECT C4 3 C23 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C24 H1 CONECT C24 3 C23 C1 C19 CONECT C19 3 C18 C24 C15 CONECT C15 3 C14 C16 C19 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 14L 45 HETNAM 14L (11S,12S,13S)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr HETNAM 2 14L ]tetraphene-11,12,13-triol FORMUL 14L C24 H18 O3 RESIDUE 14M 62 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H1 H2 CONECT C3 4 C2 C7 C4 H3 CONECT C7 4 C3 C6 H4 H5 CONECT C8 3 C12 N1 N2 CONECT C9 3 C10 S1 N2 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H6 CONECT C12 3 C8 C11 H7 CONECT C13 3 C10 O3 N3 CONECT C14 4 C15 C19 N3 H8 CONECT C15 4 C14 C16 H9 H10 CONECT C16 4 C15 C17 H11 H12 CONECT C19 4 C14 C18 H13 H14 CONECT C20 4 C21 S1 H15 H16 CONECT C21 4 C20 C22 H17 H18 CONECT C22 4 C21 H19 H20 H21 CONECT S1 2 C9 C20 CONECT O1 1 C1 CONECT O2 2 C1 H22 CONECT O3 1 C13 CONECT N1 3 C8 C4 C5 CONECT N2 2 C8 C9 CONECT N3 3 C13 C14 H23 CONECT C4 4 C3 N1 H24 H25 CONECT C5 4 N1 C6 H26 H27 CONECT C6 4 C7 C5 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C19 C17 H32 H33 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 O2 CONECT H23 1 N3 CONECT H24 1 C4 CONECT H25 1 C4 CONECT H26 1 C5 CONECT H27 1 C5 CONECT H28 1 C6 CONECT H29 1 C6 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 END HET 14M 62 HETNAM 14M {(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyri HETNAM 2 14M din-2-yl]piperidin-3-yl}acetic acid FORMUL 14M C22 H33 N3 O3 S1 RESIDUE 14N 32 CONECT C3 4 C2 N2 H1 H2 CONECT C2 4 C3 N1 H3 H4 CONECT N1 3 C2 C1 C5 CONECT C1 4 N1 H6 H7 H8 CONECT C5 4 N1 C4 H9 H10 CONECT C4 4 C5 N2 H11 H12 CONECT N2 3 C3 C4 C6 CONECT C6 3 N2 C7 C11 CONECT C7 3 C6 C8 H13 CONECT C8 3 C7 C9 H14 CONECT C9 3 C8 C12 C10 CONECT C12 3 C9 O2 O1 CONECT O2 1 C12 CONECT O1 2 C12 H15 CONECT C10 3 C9 C11 H16 CONECT C11 3 C6 C10 H17 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 O1 CONECT H16 1 C10 CONECT H17 1 C11 END HET 14N 32 HETNAM 14N 4-(4-methylpiperazin-1-yl)benzoic acid FORMUL 14N C12 H16 N2 O2 RESIDUE 14O 16 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 F10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 N7 CONECT C8 3 C9 N7 H8 CONECT C9 3 C5 C8 H9 CONECT F10 1 C3 CONECT N7 3 C6 C8 HN7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN7 1 N7 END HET 14O 16 HETNAM 14O 5-fluoro-1H-indole FORMUL 14O C8 H6 F1 N1 RESIDUE 14Q 52 CONECT CAY 4 CAH H1 H2 H3 CONECT CAH 4 CAY C4 H4 H5 CONECT C4 3 CAH N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAG N1 CONECT NAG 3 C2 H6 H7 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAI C5 CONECT NAI 3 C6 H8 H9 CONECT C5 3 C4 C6 CAJ CONECT CAJ 2 C5 CAK CONECT CAK 2 CAJ CAL CONECT CAL 4 CAK CAM H10 H11 CONECT CAM 3 CAL CAR CAN CONECT CAR 3 CAM CAQ H12 CONECT CAN 3 CAM CAO H13 CONECT CAO 3 CAN OAZ CAP CONECT OAZ 2 CAO CBA CONECT CBA 4 OAZ H14 H15 H16 CONECT CAP 3 CAO CAQ H17 CONECT CAQ 3 CAR CAP CAS CONECT CAS 3 CAQ CAX CAT CONECT CAX 3 CAS CAW H18 CONECT CAW 3 CAX OBB CAV CONECT OBB 2 CAW CBC CONECT CBC 4 OBB OBD H19 H20 CONECT OBD 2 CBC CAV CONECT CAV 3 CAW OBD CAU CONECT CAU 3 CAV CAT H21 CONECT CAT 3 CAS CAU H22 CONECT H1 1 CAY CONECT H2 1 CAY CONECT H3 1 CAY CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 NAG CONECT H7 1 NAG CONECT H8 1 NAI CONECT H9 1 NAI CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAR CONECT H13 1 CAN CONECT H14 1 CBA CONECT H15 1 CBA CONECT H16 1 CBA CONECT H17 1 CAP CONECT H18 1 CAX CONECT H19 1 CBC CONECT H20 1 CBC CONECT H21 1 CAU CONECT H22 1 CAT END HET 14Q 52 HETNAM 14Q 5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-y HETNAM 2 14Q n-1-yl}-6-ethylpyrimidine-2,4-diamine FORMUL 14Q C23 H22 N4 O3 RESIDUE 14R 66 CONECT C1 4 C2 H5 H3 H4 CONECT C2 4 C1 C3 H7 H6 CONECT C3 3 C2 N1 N3 CONECT N1 2 C3 C4 CONECT C4 3 N1 C5 C8 CONECT C5 3 C4 C6 H8 CONECT C6 3 C5 N2 H9 CONECT N2 3 C6 C7 C25 CONECT C7 3 N2 O1 C8 CONECT O1 1 C7 CONECT C8 3 C4 C7 N3 CONECT N3 3 C3 C8 C9 CONECT C9 4 N3 C10 C13 H1 CONECT C10 4 C9 C11 H11 H10 CONECT C11 4 C10 C12 H13 H12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C9 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H16 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C18 C22 C24 CONECT C24 3 C23 N4 N7 CONECT N4 3 C24 N5 H2 CONECT N5 2 N4 N6 CONECT N6 2 N5 N7 CONECT N7 2 C24 N6 CONECT C25 4 N2 C26 H22 H21 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H23 CONECT C28 3 C27 C29 H24 CONECT C29 3 C28 C30 H25 CONECT C30 3 C29 C31 H26 CONECT C31 3 C26 C30 H27 CONECT H5 1 C1 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H7 1 C2 CONECT H6 1 C2 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H1 1 C9 CONECT H11 1 C10 CONECT H10 1 C10 CONECT H13 1 C11 CONECT H12 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H2 1 N4 CONECT H22 1 C25 CONECT H21 1 C25 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 C31 END HET 14R 66 HETNAM 14R 5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl] HETNAM 2 14R -2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5- HETNAM 3 14R c]pyridin-4-one FORMUL 14R C31 H27 N7 O1 RESIDUE 14S 68 CONECT O33 1 C28 CONECT C28 3 O33 C32 N24 CONECT C32 4 C28 C34 H1 H2 CONECT C34 4 C32 C29 H3 H4 CONECT C29 4 C34 N24 H5 H6 CONECT N24 3 C28 C29 C21 CONECT C21 4 N24 C19 H7 H8 CONECT C19 4 C21 C15 H9 H10 CONECT C15 4 C19 N10 H11 H12 CONECT N10 3 C15 C6 H13 CONECT C6 3 N10 O11 C2 CONECT O11 1 C6 CONECT C2 3 C6 C1 C5 CONECT C1 3 C2 N4 N3 CONECT N4 3 C1 C8 H14 CONECT C8 4 N4 C14 C13 H15 CONECT C14 4 C8 C18 H16 H17 CONECT C18 4 C14 C17 H18 H19 CONECT C17 4 C18 C13 H20 H21 CONECT C13 4 C8 C17 H22 H23 CONECT C5 3 C2 N9 H24 CONECT N9 2 C5 C7 CONECT C7 3 N9 N3 N12 CONECT N3 2 C1 C7 CONECT N12 3 C7 C16 H25 CONECT C16 4 N12 C20 H26 H27 CONECT C20 3 C16 C23 C22 CONECT C23 3 C20 C27 H28 CONECT C27 3 C23 C30 H29 CONECT C30 3 C27 C25 H30 CONECT C25 3 C30 C22 H31 CONECT C22 3 C20 C25 O26 CONECT O26 2 C22 C31 CONECT C31 4 O26 H32 H33 H34 CONECT H1 1 C32 CONECT H2 1 C32 CONECT H3 1 C34 CONECT H4 1 C34 CONECT H5 1 C29 CONECT H6 1 C29 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 N10 CONECT H14 1 N4 CONECT H15 1 C8 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C17 CONECT H21 1 C17 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C5 CONECT H25 1 N12 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C23 CONECT H29 1 C27 CONECT H30 1 C30 CONECT H31 1 C25 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H34 1 C31 END HET 14S 68 HETNAM 14S 4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2 HETNAM 2 14S -oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide FORMUL 14S C25 H34 N6 O3 RESIDUE 14T 40 CONECT F1 1 C7 CONECT C7 4 F1 F2 C8 H7 CONECT F2 1 C7 CONECT C8 3 C7 O5 N1 CONECT O5 1 C8 CONECT N1 3 C8 C5 H1 CONECT C5 4 N1 C6 C1 H5 CONECT C6 4 C5 O3 C2 H6 CONECT O3 2 C6 H3 CONECT C2 4 C6 O2 C3 H2 CONECT O2 2 C2 HB CONECT C3 4 C2 C4 O1 HC CONECT C4 4 C3 O4 H41C H42C CONECT O4 2 C4 H4 CONECT O1 2 C3 C1 CONECT C1 4 C5 O1 O6 HA CONECT O6 2 C1 C10 CONECT C10 3 O6 C9 C11 CONECT C9 3 C10 C14 H9 CONECT C14 3 C9 F3 C13 CONECT F3 1 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C14 C12 F4 CONECT F4 1 C13 CONECT H7 1 C7 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 C1 CONECT H3 1 O3 CONECT H2 1 C2 CONECT HB 1 O2 CONECT HC 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H4 1 O4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 END HET 14T 40 HETNAM 14T 3,4-DIFLUOROPHENYL 2-DEOXY-2-[(DIFLUOROACETYL)AMINO]-BE HETNAM 2 14T TA-D-GLUCOPYRANOSIDE FORMUL 14T C14 H15 F4 N1 O6 RESIDUE 14U 58 CONECT CAA 4 CAF HAA HAAA HAAB CONECT CAB 4 CAU HAB HABA HABB CONECT OAC 1 CAE CONECT OAD 1 CAT CONECT CAE 3 OAC CAU O3 CONECT CAF 4 CAA CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 3 OAD CAS CAU CONECT CAU 4 CAB CAE CAT HAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT O3 2 CAE H36 CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT H36 1 O3 END HET 14U 58 HETNAM 14U (2S)-2-methyl-3-oxooctadecanoic acid FORMUL 14U C19 H36 O3 RESIDUE 14V 60 CONECT CAA 4 CAF HAA HAAA HAAB CONECT OAB 1 CAE CONECT OAC 1 CAV CONECT OAD 1 CAW CONECT CAE 3 OAB CAS O4 CONECT CAF 4 CAA CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAT HAR HARA CONECT CAS 4 CAE CAV HAS HASA CONECT CAT 4 CAR CAW HAT HATA CONECT CAU 4 CAV CAW HAU HAUA CONECT CAV 3 OAC CAS CAU CONECT CAW 3 OAD CAT CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT O4 2 CAE H36 CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT H36 1 O4 END HET 14V 60 HETNAM 14V 3,5-dioxoicosanoic acid FORMUL 14V C20 H36 O4 RESIDUE 14W 28 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 N8 H71 H72 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 N11 CONECT C10 4 C9 H101 H102 H103 CONECT N11 2 C9 H11 CONECT C12 4 C3 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET 14W 28 HETNAM 14W N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE FORMUL 14W C10 H15 N3 RESIDUE 14X 37 CONECT C4 3 C5 C3 S CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C11 4 C10 C12 H3 H4 CONECT C7 3 C6 N1 C2 CONECT C8 3 N1 O N CONECT C9 4 C10 N2 H5 H6 CONECT C10 4 C11 C9 H7 H8 CONECT C12 4 C11 N2 H9 H10 CONECT N1 3 C7 C8 H11 CONECT N2 3 C9 C12 S CONECT C3 3 C4 C2 H12 CONECT O2 1 S CONECT S 4 C4 N2 O2 O1 CONECT O1 1 S CONECT C2 3 C7 C3 C1 CONECT C1 4 C2 N H13 H14 CONECT O 1 C8 CONECT N 3 C8 C1 C CONECT C 4 N H15 H16 H17 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 N1 CONECT H12 1 C3 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C END HET 14X 37 HETNAM 14X 3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazo HETNAM 2 14X lin-2(1H)-one FORMUL 14X C13 H17 N3 O3 S1 RESIDUE 14Y 57 CONECT O2 2 C1 CA4 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT CA4 4 O2 HA41 HA42 HA43 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA43 1 CA4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 14Y 57 HETNAM 14Y METHYL(E)-OCTADEC-9-ENOATE FORMUL 14Y C19 H36 O2 RESIDUE 14Z 33 CONECT CAO 4 CAN H1 H2 H3 CONECT CAN 4 CAO NAM H4 H5 CONECT NAM 3 CAN SAP H6 CONECT SAP 4 NAM OAQ OAR CAA CONECT OAQ 1 SAP CONECT OAR 1 SAP CONECT CAA 3 SAP CAF CAB CONECT CAF 3 CAA CAE H7 CONECT CAE 3 CAF CAJ CAD CONECT CAJ 4 CAE NAI H8 H9 CONECT NAI 3 CAJ CAL CAH CONECT CAL 4 NAI H10 H11 H12 CONECT CAH 3 NAI OAK NAG CONECT OAK 1 CAH CONECT NAG 3 CAH CAD H13 CONECT CAD 3 CAE NAG CAC CONECT CAC 3 CAD CAB H14 CONECT CAB 3 CAA CAC H15 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAO CONECT H4 1 CAN CONECT H5 1 CAN CONECT H6 1 NAM CONECT H7 1 CAF CONECT H8 1 CAJ CONECT H9 1 CAJ CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAL CONECT H13 1 NAG CONECT H14 1 CAC CONECT H15 1 CAB END HET 14Z 33 HETNAM 14Z N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6- HETNAM 2 14Z sulfonamide FORMUL 14Z C11 H15 N3 O3 S1 RESIDUE 150 22 CONECT N1 3 C1 HN11 HN12 CONECT N2 3 C2 HN21 HN22 CONECT C1 3 N1 C2 C6 CONECT C2 3 N2 C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C5 H81 H82 H83 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 150 22 HETNAM 150 4,5-DIMETHYL-1,2-PHENYLENEDIAMINE FORMUL 150 C8 H12 N2 RESIDUE 151 60 CONECT O3 1 C2 CONECT C2 3 O3 N1 C4 CONECT N1 3 C2 C26 C8 CONECT C26 4 N1 C28 H261 H262 CONECT C28 4 C26 C29 H281 H282 CONECT C29 4 C28 N2 C8 H29 CONECT N2 3 C29 S1 H2 CONECT S1 4 N2 C3 O1 O2 CONECT C3 4 S1 H3C1 H3C2 H3C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C8 4 N1 C29 C7 H8 CONECT C7 4 C8 C27 C30 H7 CONECT C27 4 C7 C1 C17 H27 CONECT C1 4 C27 H1C1 H1C2 H1C3 CONECT C17 4 C27 H171 H172 H173 CONECT C30 3 C7 O5 O51 CONECT O5 1 C30 CONECT C4 3 C2 N3 C6 CONECT N3 2 C4 C5 CONECT C5 3 N3 O4 C9 CONECT O4 2 C5 C6 CONECT C6 3 C4 O4 H6 CONECT C9 4 C5 N4 H9C1 H9C2 CONECT N4 3 C9 C11 C12 CONECT C11 4 N4 C13 H111 H112 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C12 H141 H142 CONECT C12 4 N4 C14 H121 H122 CONECT O51 2 C30 HO' CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H2 1 N2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H27 1 C27 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO' 1 O51 END HET 151 60 HETNAM 151 (2S)-3-METHYL-2-((2R,3S)-3-[(METHYLSULFONYL)AMINO]-1-{[ HETNAM 2 151 2-(PYRROLIDIN-1-YLMETHYL)-1,3-OXAZOL-4-YL]CARBONYL}PYRR HETNAM 3 151 OLIDIN-2-YL)BUTANOIC ACID FORMUL 151 C19 H30 N4 O6 S1 RESIDUE 152 27 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N5 H41 H42 CONECT N5 4 C4 C5A C5B C5C CONECT C5A 4 N5 H5A1 H5A2 H5A3 CONECT C5B 4 N5 H5B1 H5B2 H5B3 CONECT C5C 4 N5 H5C1 H5C2 H5C3 CONECT H1B 1 O1B CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H5C3 1 C5C END HET 152 27 HETSYN 152 (3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM HETNAM 152 CARNITINE FORMUL 152 C7 H16 N1 O3 1+ RESIDUE 153 51 CONECT N1 3 C2 C6 C23 CONECT C2 4 N1 C3 C16 H2 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT C6 3 N1 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 CL15 CONECT CL14 1 C11 CONECT CL15 1 C13 CONECT C16 4 C2 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N1 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 3 C24 C28 H29 CONECT C30 4 C28 F31 F32 F33 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT H2 1 C2 CONECT HO5 1 O5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 END HET 153 51 HETNAM 153 (2S)-2-[(2,4-DICHLORO-BENZOYL)-(3-TRIFLUOROMETHYL-BENZY HETNAM 2 153 L)-AMINO]-3-PHENYL-PROPIONIC ACID FORMUL 153 C24 H18 Cl2 F3 N1 O3 RESIDUE 154 58 CONECT N1 3 C2 C6 C23 CONECT C2 4 N1 C3 C16 H2 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT C6 3 N1 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 CL15 CONECT CL14 1 C11 CONECT CL15 1 C13 CONECT C16 4 C2 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N1 C24 H231 H232 CONECT C24 3 C23 C25 S28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 S28 C29 CONECT S28 2 C24 C27 CONECT C29 3 C27 C30 O37 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 O37 CONECT O37 2 C29 C36 CONECT H2 1 C2 CONECT HO5 1 O5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 154 58 HETNAM 154 (2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DI HETNAM 2 154 CHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID FORMUL 154 C29 H21 Cl2 N1 O4 S1 RESIDUE 155 53 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C12 CONECT N19 3 C17 H191 H192 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 C4 H13 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C20 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C10 CONECT C10 3 C3 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C20 3 C1 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 H22 CONECT C23 3 N22 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 C35 CONECT C26 3 C27 C25 C32 CONECT C25 3 C26 C24 H25 CONECT C24 3 C23 C25 H24 CONECT C32 4 C26 C33 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 2 C33 C35 CONECT C35 3 C27 N34 C40 CONECT C40 4 C35 C41 C45 H40 CONECT C41 4 C40 H411 H412 H413 CONECT C45 4 C40 H451 H452 H453 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H13 1 C13 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H22 1 N22 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET 155 53 HETSYN 155 6-[N-(1-ISOPROPYL-3,4-DIHYDRO-7-ISOQUINOLINYL)CARBAMYL] HETSYN 2 155 -2-NAPHTHALENECARBOXAMIDINE HETNAM 155 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4-DIHYDROIS HETNAM 2 155 OQUINOLIN-7-YL)-2-NAPHTHAMIDE FORMUL 155 C24 H24 N4 O1 RESIDUE 156 53 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 C6 CONECT C8 3 C5 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C10 3 C9 C11 O3 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C13 C15 C21 C22 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C23 C24 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C19 H20 CONECT C21 4 C14 H211 H212 H213 CONECT C22 4 C14 H221 H222 H223 CONECT C23 4 C17 H231 H232 H233 CONECT C24 4 C17 H241 H242 H243 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HO2 1 O2 END HET 156 53 HETNAM 156 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH HETNAM 2 156 THALEN-2-YL)-PROPENYL]-BENZOIC ACID FORMUL 156 C24 H26 O3 RESIDUE 157 38 CONECT C1 4 C2 C16 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 HN61 HN62 CONECT N7 2 C5 HN7 CONECT O8 1 C15 CONECT O9 2 C13 HO9 CONECT C10 4 C12 C13 C16 H10 CONECT C11 4 C12 C14 H111 H112 CONECT C12 4 C10 C11 H121 H122 CONECT C13 4 O9 C10 C14 H13 CONECT C14 4 C11 C13 H141 H142 CONECT C16 4 C1 C10 C15 H16 CONECT C15 3 O8 C16 H15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H15 1 C15 END HET 157 38 HETSYN 157 GR157368 HETNAM 157 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE FORMUL 157 C12 H22 N2 O2 RESIDUE 158 24 CONECT O13 1 C5 CONECT C5 3 O13 C6 N4 CONECT C6 4 C5 S7 H61 H62 CONECT S7 2 C6 H7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 C2 C9 H3 CONECT C2 3 C3 O8 C1 CONECT O8 1 C2 CONECT C1 4 C2 H11 H12A H13 CONECT C9 4 C3 C10 H91 H92 CONECT C10 3 C9 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 S7 CONECT H4 1 N4 CONECT H3 1 C3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 O12 END HET 158 24 HETNAM 158 3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID FORMUL 158 C7 H11 N1 O4 S1 RESIDUE 159 28 CONECT O5 2 C12 HO5 CONECT C12 3 O5 O4 C8 CONECT O4 1 C12 CONECT C8 3 C12 C9 C7 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT O3 2 C9 HO3 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 S2 CONECT S2 4 C6 O1 O2 N1 CONECT O1 1 S2 CONECT O2 1 S2 CONECT N1 3 S2 C5 H1 CONECT C5 4 N1 C4 H51 H52 CONECT C4 4 C5 S1 H41 H42 CONECT S1 2 C4 HS1 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H1 1 N1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HS1 1 S1 END HET 159 28 HETNAM 159 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID FORMUL 159 C9 H11 N1 O5 S2 RESIDUE 15A 32 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H6C1 H6C2 CONECT C5 4 C6 C4 N5 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HB CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HC CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HD CONECT N5 3 C5 C1 HA CONECT C1 3 C2 N5 N1 CONECT N1 2 C1 C7 CONECT C7 4 N1 C8 H7C1 H7C2 CONECT C8 4 C7 N2 H8C1 H8C2 CONECT N2 3 C8 H2N1 H2N2 CONECT H6 1 O6 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA 1 N5 CONECT HB 1 O4 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H2 1 C2 CONECT HD 1 O2 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H2N1 1 N2 CONECT H2N2 1 N2 END HET 15A 32 HETNAM 15A (2Z,3R,4S,5R,6R)-2-[(2-aminoethyl)imino]-6-(hydroxymeth HETNAM 2 15A yl)piperidine-3,4,5-triol FORMUL 15A C8 H17 N3 O4 RESIDUE 15B 74 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N14 C10 CONECT N14 3 C9 O15 O16 CONECT O15 1 N14 CONECT O16 1 N14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 3 C11 N18 O17 CONECT N18 3 C13 C19 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 C27 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C28 C26 CONECT C28 4 N25 C35 H281 H282 CONECT C35 4 C28 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 C36 H371 H372 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 N22 C26 H271 H272 CONECT O17 1 C13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 N37 CONECT H372 1 N37 END HET 15B 74 HETNAM 15B N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITR HETNAM 2 15B O-5-(GALACTOPYRANOSYL)-BETA-BENZAMIDE FORMUL 15B C23 H37 N5 O9 RESIDUE 15C 34 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N9 O11 CONECT C8 3 C5 N9 O12 CONECT N9 3 C7 C8 C13 CONECT C10 4 C1 H10 H10A H10B CONECT O11 1 C7 CONECT O12 1 C8 CONECT C13 3 N9 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C16 C20 O21 CONECT C20 4 C19 H20 H20A H20B CONECT O21 1 C19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET 15C 34 HETNAM 15C 2-(4-acetylphenyl)-4-methyl-1H-isoindole-1,3(2H)-dione FORMUL 15C C17 H13 N1 O3 RESIDUE 15E 22 CONECT OAM 1 CAH CONECT CAH 3 OAM NAG NAI CONECT NAG 3 CAH CAD H1 CONECT CAD 3 NAG CAC CAE CONECT CAC 3 CAD CAB H2 CONECT CAB 3 CAC CAA H3 CONECT CAA 3 CAB BR CAF CONECT BR 1 CAA CONECT CAF 3 CAA CAE H4 CONECT CAE 3 CAD CAF CAJ CONECT CAJ 4 CAE NAI H5 H6 CONECT NAI 3 CAH CAJ CAL CONECT CAL 4 NAI H7 H8 H9 CONECT H1 1 NAG CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAF CONECT H5 1 CAJ CONECT H6 1 CAJ CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAL END HET 15E 22 HETNAM 15E 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one FORMUL 15E C9 H9 Br1 N2 O1 RESIDUE 15F 35 CONECT CAR 3 CAK CAJ CAN CONECT CAK 3 CAR CAM HAK CONECT CAM 3 CAK NAT HAM CONECT CAJ 3 CAR CAL HAJ CONECT CAL 3 CAJ NAT HAL CONECT NAT 3 CAM CAL CAO CONECT CAO 4 NAT CAS HAO1 HAO2 CONECT CAS 3 CAO CAH CAI CONECT CAH 3 CAS CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAI HAG CONECT CAI 3 CAS CAG HAI CONECT CLB 1 CAU CONECT CAU 4 CLB CLC CLD CAQ CONECT CLC 1 CAU CONECT CLD 1 CAU CONECT CAQ 3 CAU NAA OAP CONECT NAA 2 CAQ HAA CONECT OAP 2 CAQ CAN CONECT CAN 4 CAR OAP HAN1 HAN2 CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAA 1 NAA END HET 15F 35 HETNAM 15F 1-BENZYL-4-({[(1E)-2,2,2-TRICHLOROETHANIMIDOYL]OXY}METH HETNAM 2 15F YL)PYRIDINIUM FORMUL 15F C15 H14 Cl3 N2 O1 1+ RESIDUE 15G 45 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C7 4 O2 H3 H4 H5 CONECT C8 3 C9 C14 H6 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 O1 N2 CONECT C11 4 C12 N2 H7 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C13 3 C9 C12 N3 CONECT C14 3 C8 C15 N3 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 C19 H11 CONECT C19 3 C16 C20 N1 CONECT C20 4 C19 O3 H12 H13 CONECT O1 1 C10 CONECT N2 3 C10 C11 H14 CONECT N3 3 C13 C14 H15 CONECT C17 3 C15 C18 O2 CONECT C18 3 C17 N1 H16 CONECT N1 2 C19 C18 CONECT O2 2 C7 C17 CONECT O3 2 C20 C4 CONECT C4 3 C3 O3 C5 CONECT C5 3 C4 C6 H17 CONECT C6 3 C1 C5 F2 CONECT F1 1 C1 CONECT F2 1 C6 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C16 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 N2 CONECT H15 1 N3 CONECT H16 1 C18 CONECT H17 1 C5 END HET 15G 45 HETNAM 15G 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-y HETNAM 2 15G l}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one FORMUL 15G C20 H17 F2 N3 O3 RESIDUE 15H 57 CONECT N4 2 C13 C11 CONECT C13 3 N4 C17 C12 CONECT C17 3 C13 C16 H1 CONECT C16 3 C17 C15 H2 CONECT C15 3 C16 C14 H3 CONECT C14 3 C15 C12 H4 CONECT C12 3 C13 C14 S1 CONECT S1 2 C12 C11 CONECT C11 3 N4 S1 N3 CONECT N3 3 C11 C8 H5 CONECT C8 3 N3 C9 C7 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C5 H7 CONECT C7 3 C8 C6 H8 CONECT C6 3 C7 C5 H9 CONECT C5 3 C10 C6 O1 CONECT O1 2 C5 C3 CONECT C3 3 O1 N2 C4 CONECT N2 2 C3 C2 CONECT C2 3 N2 C1 H10 CONECT C1 3 C2 N1 H11 CONECT N1 2 C1 C4 CONECT C4 3 C3 N1 N5 CONECT N5 3 C4 C22 C18 CONECT C22 4 N5 C21 H12 H13 CONECT C21 4 C22 C20 H14 H15 CONECT C18 4 N5 C19 H16 H17 CONECT C19 4 C18 C20 H18 H19 CONECT C20 4 C21 C19 C23 H20 CONECT C23 4 C20 C24 O2 H21 CONECT C24 4 C23 H22 H23 H24 CONECT O2 2 C23 H25 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 N3 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C7 CONECT H9 1 C6 CONECT H10 1 C2 CONECT H11 1 C1 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C23 CONECT H22 1 C24 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 O2 END HET 15H 57 HETNAM 15H (1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyr HETNAM 2 15H azin-2-yl}piperidin-4-yl)ethanol FORMUL 15H C24 H25 N5 O2 S1 RESIDUE 15I 40 CONECT C12 3 N3 N4 H12 CONECT N3 2 C12 C11 CONECT N4 3 C12 C13 H4 CONECT C13 3 N4 N5 C11 CONECT N5 2 C13 C CONECT C 3 N5 N H CONECT C11 3 N3 C13 C1 CONECT C1 3 C11 N N1 CONECT N 2 C C1 CONECT N1 3 C1 C10 C2 CONECT C10 4 N1 C9 H101 H102 CONECT C9 4 C10 C4 H91C H92C CONECT C4 4 C9 C3 C8 C5 CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 N1 C3 H21C H22C CONECT C8 4 C4 N2 H81C H82C CONECT N2 3 C8 C7 H2 CONECT C7 4 N2 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C4 C6 H51C H52C CONECT H12 1 C12 CONECT H4 1 N4 CONECT H 1 C CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H2 1 N2 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 END HET 15I 40 HETNAM 15I 6-(2,9-Diazaspiro[5.5]undecan-9-yl)-9H-purine FORMUL 15I C14 H20 N6 RESIDUE 15J 56 CONECT O2 2 C24 H1 CONECT C24 4 O2 C21 H2 H3 CONECT C21 4 C24 C22 C20 H4 CONECT C22 4 C21 C23 H5 H6 CONECT C23 4 C22 N2 H7 H8 CONECT C20 4 C21 C19 H9 H10 CONECT C19 4 C20 N2 H11 H12 CONECT N2 3 C23 C19 C4 CONECT C4 3 N2 N1 C5 CONECT N1 2 C4 C3 CONECT C3 3 N1 C2 H13 CONECT C2 3 C3 C1 H14 CONECT C1 3 C2 C5 H15 CONECT C5 3 C4 C1 O1 CONECT O1 2 C5 C6 CONECT C6 3 O1 C11 C7 CONECT C11 3 C6 C10 H16 CONECT C10 3 C11 C9 H17 CONECT C7 3 C6 C8 H18 CONECT C8 3 C7 C9 H19 CONECT C9 3 C10 C8 N3 CONECT N3 3 C9 C12 H20 CONECT C12 3 N3 N5 N4 CONECT N5 3 C12 C14 H21 CONECT C14 3 N5 C18 C13 CONECT C18 3 C14 C17 H22 CONECT C17 3 C18 C16 H23 CONECT C16 3 C17 C15 H24 CONECT C15 3 C16 C13 H25 CONECT C13 3 C14 C15 N4 CONECT N4 2 C12 C13 CONECT H1 1 O2 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C11 CONECT H17 1 C10 CONECT H18 1 C7 CONECT H19 1 C8 CONECT H20 1 N3 CONECT H21 1 N5 CONECT H22 1 C18 CONECT H23 1 C17 CONECT H24 1 C16 CONECT H25 1 C15 END HET 15J 56 HETNAM 15J (1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-y HETNAM 2 15J l}piperidin-4-yl)methanol FORMUL 15J C24 H25 N5 O2 RESIDUE 15L 21 CONECT C1 3 O1 C2 O5 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 H8 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H8 1 O6B END HET 15L 21 HETSYN 15L (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-oxidotetrahydro-2H- HETSYN 2 15L pyran-2-carboxylate HETNAM 15L galactaro-1,5-lactone FORMUL 15L C6 H8 O7 RESIDUE 15M 67 CONECT C1 3 C2 N O1 CONECT C2 4 C1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C8 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 C25 H241 H242 H243 CONECT C25 4 C24 N H251 H252 CONECT N 3 C1 C25 HN CONECT O1 1 C1 CONECT O9 2 C9 HO9 CONECT O11 2 C11 H1 CONECT O15 2 C15 H2 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN 1 N CONECT HO9 1 O9 CONECT H1 1 O11 CONECT H2 1 O15 END HET 15M 67 HETSYN 15M BIMATOPROST HETNAM 15M (5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROX HETNAM 2 15M Y-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT-5-ENAMID HETNAM 3 15M E FORMUL 15M C25 H37 N1 O4 RESIDUE 15N 21 CONECT OAA 2 CAJ H1 CONECT CAJ 3 OAA OAB CAM CONECT OAB 1 CAJ CONECT CAM 4 CAJ OAI CAG H2 CONECT OAI 2 CAM CAL CONECT CAL 3 OAI CAF CAK CONECT CAF 3 CAL CAD H3 CONECT CAD 3 CAF CAC H4 CONECT CAC 3 CAD CAE H5 CONECT CAE 3 CAC CAK H6 CONECT CAK 3 CAL CAE OAH CONECT OAH 2 CAK CAG CONECT CAG 4 CAM OAH H7 H8 CONECT H1 1 OAA CONECT H2 1 CAM CONECT H3 1 CAF CONECT H4 1 CAD CONECT H5 1 CAC CONECT H6 1 CAE CONECT H7 1 CAG CONECT H8 1 CAG END HET 15N 21 HETNAM 15N (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid FORMUL 15N C9 H8 O4 RESIDUE 15O 18 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 C10 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H4 CONECT C07 3 C05 C08 H5 CONECT C08 3 C07 C09 H6 CONECT C09 3 C08 C10 H7 CONECT C10 3 C04 C09 CL1 CONECT CL1 1 C10 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H7 1 C09 END HET 15O 18 HETNAM 15O 1-chloronaphthalene FORMUL 15O C10 H7 Cl1 RESIDUE 15P 244 CONECT OXT 2 C1 HXT CONECT C1 4 OXT C2 H11 H21 CONECT C2 4 C1 O1 H12 H22 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H13 H23 CONECT C4 4 C3 O2 H14 H24 CONECT O2 2 C4 C5 CONECT C5 4 O2 C6 H15 H25 CONECT C6 4 C5 O3 H16 H26 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H17 H27 CONECT C8 4 C7 O4 H18 H28 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H19 H29 CONECT C10 4 C9 O5 H101 H102 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H111 H112 CONECT C12 4 C11 O6 H121 H122 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 H131 H132 CONECT C14 4 C13 O7 H141 H142 CONECT O7 2 C14 C15 CONECT C15 4 O7 C16 H151 H152 CONECT C16 4 C15 O8 H161 H162 CONECT O8 2 C16 C17 CONECT C17 4 O8 C18 H171 H172 CONECT C18 4 C17 O9 H181 H182 CONECT O9 2 C18 C19 CONECT C19 4 O9 C20 H191 H192 CONECT C20 4 C19 O10 H201 H202 CONECT O10 2 C20 C21 CONECT C21 4 O10 C22 H211 H212 CONECT C22 4 C21 O11 H221 H222 CONECT O11 2 C22 C23 CONECT C23 4 O11 C24 H231 H232 CONECT C24 4 C23 O12 H241 H242 CONECT O12 2 C24 C25 CONECT C25 4 O12 C26 H251 H252 CONECT C26 4 C25 O13 H261 H262 CONECT O13 2 C26 C27 CONECT C27 4 O13 C28 H271 H272 CONECT C28 4 C27 O14 H281 H282 CONECT O14 2 C28 C29 CONECT C29 4 O14 C30 H291 H292 CONECT C30 4 C29 O15 H301 H302 CONECT O15 2 C30 C31 CONECT C31 4 O15 C32 H311 H312 CONECT C32 4 C31 O16 H321 H322 CONECT O16 2 C32 C33 CONECT C33 4 O16 C34 H331 H332 CONECT C34 4 C33 O17 H341 H342 CONECT O17 2 C34 C35 CONECT C35 4 O17 C36 H351 H352 CONECT C36 4 C35 O18 H361 H362 CONECT O18 2 C36 C37 CONECT C37 4 O18 C38 H371 H372 CONECT C38 4 C37 O19 H381 H382 CONECT O19 2 C38 C39 CONECT C39 4 O19 C40 H391 H392 CONECT C40 4 C39 O20 H401 H402 CONECT O20 2 C40 C41 CONECT C41 4 O20 C42 H411 H412 CONECT C42 4 C41 O21 H421 H422 CONECT O21 2 C42 C43 CONECT C43 4 O21 C44 H431 H432 CONECT C44 4 C43 O22 H441 H442 CONECT O22 2 C44 C45 CONECT C45 4 O22 C46 H451 H452 CONECT C46 4 C45 O23 H461 H462 CONECT O23 2 C46 C47 CONECT C47 4 O23 C48 H471 H472 CONECT C48 4 C47 O24 H481 H482 CONECT O24 2 C48 C49 CONECT C49 4 O24 C50 H491 H492 CONECT C50 4 C49 O25 H501 H502 CONECT O25 2 C50 C51 CONECT C51 4 O25 C52 H511 H512 CONECT C52 4 C51 O26 H521 H522 CONECT O26 2 C52 C53 CONECT C53 4 O26 C54 H531 H532 CONECT C54 4 C53 O27 H541 H542 CONECT O27 2 C54 C55 CONECT C55 4 O27 C56 H551 H552 CONECT C56 4 C55 O28 H561 H562 CONECT O28 2 C56 C57 CONECT C57 4 O28 C58 H571 H572 CONECT C58 4 C57 O29 H581 H582 CONECT O29 2 C58 C59 CONECT C59 4 O29 C60 H591 H592 CONECT C60 4 C59 O30 H601 H602 CONECT O30 2 C60 C61 CONECT C61 4 O30 C62 H611 H612 CONECT C62 4 C61 O31 H621 H622 CONECT O31 2 C62 C63 CONECT C63 4 O31 C64 H631 H632 CONECT C64 4 C63 O32 H641 H642 CONECT O32 2 C64 C65 CONECT C65 4 O32 C66 H651 H652 CONECT C66 4 C65 O33 H661 H662 CONECT O33 2 C66 C67 CONECT C67 4 O33 C68 H671 H672 CONECT C68 4 C67 O34 H681 H682 CONECT O34 2 C68 CM CONECT CM 4 O34 HCM1 HCM2 HCM3 CONECT HXT 1 OXT CONECT H11 1 C1 CONECT H21 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HCM3 1 CM END HET 15P 244 HETSYN 15P PEG 1500 HETNAM 15P POLYETHYLENE GLYCOL (N=34) FORMUL 15P C69 H140 O35 RESIDUE 15Q 28 CONECT CAK 3 CAO CAR H1 CONECT CAO 3 CAK FAD CAM CONECT FAD 1 CAO CONECT CAM 3 CAO OAB CAG CONECT OAB 2 CAM H2 CONECT CAG 3 CAM CAI H3 CONECT CAI 3 CAG CAR H4 CONECT CAR 3 CAK CAI CAS CONECT CAS 3 CAR CAP CAJ CONECT CAP 3 CAS CL CAQ CONECT CL 1 CAP CONECT CAJ 3 CAS CAH H5 CONECT CAH 3 CAJ CAN H6 CONECT CAN 3 CAH OAC CAQ CONECT OAC 2 CAN H7 CONECT CAQ 3 CAP CAN CAF CONECT CAF 3 CAQ NAL H8 CONECT NAL 2 CAF OAA CONECT OAA 2 NAL H11 CONECT H1 1 CAK CONECT H2 1 OAB CONECT H3 1 CAG CONECT H4 1 CAI CONECT H5 1 CAJ CONECT H6 1 CAH CONECT H7 1 OAC CONECT H8 1 CAF CONECT H11 1 OAA END HET 15Q 28 HETNAM 15Q 2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl HETNAM 2 15Q -4,4'-diol FORMUL 15Q C13 H9 Cl1 F1 N1 O3 RESIDUE 15R 73 CONECT OAA 1 CBA CONECT CBA 3 OAA NAY CBG CONECT NAY 3 CBA CAV H29 CONECT CAV 4 NAY CBO H1 H30 CONECT CBO 4 CAV CBJ NBQ H2 CONECT CBJ 3 CBO CBG CBF CONECT CBG 3 CBA CBJ CAJ CONECT CAJ 3 CBG CAH H3 CONECT CAH 3 CAJ CAI H4 CONECT CAI 3 CAH CBF H5 CONECT CBF 3 CBJ CAI CAP CONECT CAP 4 CBF CAS H6 H7 CONECT CAS 4 CAP NBQ H8 H9 CONECT NBQ 3 CBO CAS CBC CONECT CBC 3 NBQ OAC CBN CONECT OAC 1 CBC CONECT CBN 4 CBC CAR CAQ H10 CONECT CAR 4 CBN CAU H11 H12 CONECT CAU 4 CAR NBP H13 H14 CONECT CAQ 4 CBN CAT H15 H16 CONECT CAT 4 CAQ NBP H17 H18 CONECT NBP 3 CAU CAT CBB CONECT CBB 3 NBP OAB CBH CONECT OAB 1 CBB CONECT CBH 3 CBB CAO CBE CONECT CAO 3 CBH CBD H19 CONECT CBE 3 CBH FAE CAL CONECT FAE 1 CBE CONECT CAL 3 CBE CAK H20 CONECT CAK 3 CAL CBD H21 CONECT CBD 3 CAO CAK CAW CONECT CAW 4 CBD CBI H22 H23 CONECT CBI 3 CAW NAX CBL CONECT NAX 2 CBI NAZ CONECT NAZ 3 NAX CBK H24 CONECT CBK 3 NAZ OAD CBM CONECT OAD 1 CBK CONECT CBM 3 CBK CBL CAN CONECT CBL 3 CBI CBM CAM CONECT CAM 3 CBL CAF H25 CONECT CAF 3 CAM CAG H26 CONECT CAG 3 CAF CAN H27 CONECT CAN 3 CBM CAG H28 CONECT H1 1 CAV CONECT H2 1 CBO CONECT H3 1 CAJ CONECT H4 1 CAH CONECT H5 1 CAI CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAS CONECT H9 1 CAS CONECT H10 1 CBN CONECT H11 1 CAR CONECT H12 1 CAR CONECT H13 1 CAU CONECT H14 1 CAU CONECT H15 1 CAQ CONECT H16 1 CAQ CONECT H17 1 CAT CONECT H18 1 CAT CONECT H19 1 CAO CONECT H20 1 CAL CONECT H21 1 CAK CONECT H22 1 CAW CONECT H23 1 CAW CONECT H24 1 NAZ CONECT H25 1 CAM CONECT H26 1 CAF CONECT H27 1 CAG CONECT H28 1 CAN CONECT H29 1 NAY CONECT H30 1 CAV END HET 15R 73 HETNAM 15R (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1 HETNAM 2 15R -yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9 HETNAM 3 15R a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one FORMUL 15R C33 H30 F1 N5 O4 RESIDUE 15S 64 CONECT OAC 1 CAX CONECT CAX 3 OAC NAU CBD CONECT NAU 3 CAX CAS H3 CONECT CAS 4 NAU CBG H5 H6 CONECT CBG 4 CAS CBE NBI H7 CONECT CBE 3 CBG CBD CBC CONECT CBD 3 CAX CBE CAI CONECT CAI 3 CBD CAG H8 CONECT CAG 3 CAI CAH H9 CONECT CAH 3 CAG CBC H10 CONECT CBC 3 CBE CAH CAP CONECT CAP 4 CBC CAR H11 H12 CONECT CAR 4 CAP NBI H13 H14 CONECT NBI 3 CBG CAR CAT CONECT CAT 4 NBI CAW H16 H17 CONECT CAW 3 CAT OAB N CONECT OAB 1 CAW CONECT N 3 CAW CA H18 CONECT CA 4 N CB C H19 CONECT CB 4 CA H20 H21 H22 CONECT C 3 CA O NBH CONECT O 1 C CONECT NBH 3 C CAQ CAN CONECT CAQ 4 NBH CAO H23 H24 CONECT CAO 3 CAQ CAY H25 CONECT CAN 4 NBH CAF H27 H28 CONECT CAF 4 CAN CAY H29 H30 CONECT CAY 3 CAO CAF CBB CONECT CBB 3 CAY CAL CAM CONECT CAL 3 CBB CAJ H32 CONECT CAJ 3 CAL CBA H33 CONECT CBA 3 CAJ FAE CAK CONECT FAE 1 CBA CONECT CAK 3 CBA CAM H34 CONECT CAM 3 CBB CAK H35 CONECT H3 1 NAU CONECT H5 1 CAS CONECT H6 1 CAS CONECT H7 1 CBG CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 CAH CONECT H11 1 CAP CONECT H12 1 CAP CONECT H13 1 CAR CONECT H14 1 CAR CONECT H16 1 CAT CONECT H17 1 CAT CONECT H18 1 N CONECT H19 1 CA CONECT H20 1 CB CONECT H21 1 CB CONECT H22 1 CB CONECT H23 1 CAQ CONECT H24 1 CAQ CONECT H25 1 CAO CONECT H27 1 CAN CONECT H28 1 CAN CONECT H29 1 CAF CONECT H30 1 CAF CONECT H32 1 CAL CONECT H33 1 CAJ CONECT H34 1 CAK CONECT H35 1 CAM END HET 15S 64 HETNAM 15S N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)- HETNAM 2 15S yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexah HETNAM 3 15S ydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide FORMUL 15S C27 H29 F1 N4 O3 RESIDUE 15T 48 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O4 C5 H4 CONECT O4 2 C2 H5 CONECT C5 3 C2 N6 N9 CONECT N6 3 C5 C7 C18 CONECT C7 3 N6 C8 C13 CONECT C8 3 C7 N9 C10 CONECT N9 2 C5 C8 CONECT C10 3 C8 N11 H6 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 N16 CONECT C13 3 C7 C12 C14 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 N16 H9 CONECT N16 3 C12 C15 H7 CONECT C18 4 N6 C20 C25 H10 CONECT C20 4 C18 C21 H11 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C21 C24 C26 H15 CONECT C24 4 C22 C25 H16 H17 CONECT C25 4 C18 C24 H18 H19 CONECT C26 4 C22 C27 H20 H21 CONECT C27 4 C26 C28 H22 H23 CONECT C28 2 C27 N29 CONECT N29 1 C28 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 O4 CONECT H6 1 C10 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H7 1 N16 END HET 15T 48 HETNAM 15T 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrol HETNAM 2 15T o[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile FORMUL 15T C19 H23 N5 O1 RESIDUE 15U 71 CONECT S 4 O1 O2 C8 N1 CONECT O1 1 S CONECT O2 1 S CONECT C1 4 C2 N H1 H2 CONECT C2 4 C1 C3 C10 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 S C7 C9 CONECT C9 3 C4 C8 N CONECT C10 4 C2 H9 H10 H11 CONECT N 3 C1 C9 H12 CONECT N1 3 S CA H13 CONECT CA 4 N1 C CB H14 CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG H15 H16 CONECT CG 4 CB CD H17 H18 CONECT CD 4 CG NE H19 H20 CONECT NE 3 CD CZ H21 CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ H22 H23 CONECT NH2 2 CZ H24 CONECT N2 3 C C11 C51 CONECT C11 4 N2 C21 C61 H26 CONECT C21 4 C11 C31 H27 H28 CONECT C31 4 C21 C41 C71 H29 CONECT C41 4 C31 C51 H30 H31 CONECT C51 4 N2 C41 H32 H33 CONECT C61 3 C11 O11 O21 CONECT O11 1 C61 CONECT O21 2 C61 H34 CONECT C71 4 C31 H35 H36 H37 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 N CONECT H13 1 N1 CONECT H14 1 CA CONECT H15 1 CB CONECT H16 1 CB CONECT H17 1 CG CONECT H18 1 CG CONECT H19 1 CD CONECT H20 1 CD CONECT H21 1 NE CONECT H22 1 NH1 CONECT H23 1 NH1 CONECT H24 1 NH2 CONECT H26 1 C11 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C31 CONECT H30 1 C41 CONECT H31 1 C41 CONECT H32 1 C51 CONECT H33 1 C51 CONECT H34 1 O21 CONECT H35 1 C71 CONECT H36 1 C71 CONECT H37 1 C71 END HET 15U 71 HETSYN 15U S-argatroban HETNAM 15U (2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrah HETNAM 2 15U ydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carb HETNAM 3 15U oxylic acid FORMUL 15U C23 H36 N6 O5 S1 RESIDUE 15V 38 CONECT C4 3 N2 C1 H1 CONECT C14 3 C13 C15 H2 CONECT C5 3 C6 C7 C3 CONECT C6 3 C5 N3 H3 CONECT C11 3 C13 C17 N5 CONECT C7 3 C5 N6 O1 CONECT C8 3 C9 C12 N4 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 N5 N6 CONECT C12 4 C8 H5 H6 H7 CONECT C13 3 C14 C11 H8 CONECT N1 2 C3 C2 CONECT N2 3 C4 C3 N3 CONECT C3 3 C5 N1 N2 CONECT N3 2 C6 N2 CONECT CL1 1 C16 CONECT C16 3 CL1 C15 C17 CONECT C15 3 C14 C16 H9 CONECT C17 3 C11 C16 H10 CONECT N5 3 C11 C10 N4 CONECT N4 2 C8 N5 CONECT N6 3 C7 C10 H11 CONECT O1 1 C7 CONECT C2 3 N1 C1 H12 CONECT C1 3 C4 C2 H13 CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 N6 CONECT H12 1 C2 CONECT H13 1 C1 END HET 15V 38 HETNAM 15V N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo HETNAM 2 15V [1,5-a]pyrimidine-3-carboxamide FORMUL 15V C17 H13 Cl1 N6 O1 RESIDUE 15W 32 CONECT CAS 4 OAR H1 H2 H3 CONECT OAR 2 CAS CAP CONECT CAP 3 OAR CAO CAL CONECT CAO 3 CAP CAN H4 CONECT CAN 3 CAO CAK H5 CONECT CAL 3 CAP CAM H6 CONECT CAM 3 CAL CAK H7 CONECT CAK 3 CAN CAM CAI CONECT CAI 3 CAK OAJ CAH CONECT OAJ 2 CAI CAF CONECT CAF 3 OAJ CAA CAE CONECT CAA 3 CAF CAB H8 CONECT CAB 3 CAA OAT CAC CONECT OAT 2 CAB H9 CONECT CAC 3 CAB CAD H10 CONECT CAD 3 CAC CAE H11 CONECT CAE 3 CAF CAD CAG CONECT CAG 3 CAE OAQ CAH CONECT OAQ 1 CAG CONECT CAH 3 CAI CAG H12 CONECT H1 1 CAS CONECT H2 1 CAS CONECT H3 1 CAS CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAL CONECT H7 1 CAM CONECT H8 1 CAA CONECT H9 1 OAT CONECT H10 1 CAC CONECT H11 1 CAD CONECT H12 1 CAH END HET 15W 32 HETSYN 15W 7-hydroxy-4'-methoxyflavone HETNAM 15W 7-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one FORMUL 15W C16 H12 O4 RESIDUE 15X 47 CONECT C1 3 C2 C6 C16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N47 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 C26 CONECT C15 3 C14 C16 F59 CONECT C16 3 C1 C15 C17 CONECT C17 3 C16 C18 O43 CONECT C18 3 C13 C17 H18 CONECT C26 4 C14 C28 H26 H26A CONECT C28 3 C26 C30 C34 CONECT C30 3 C28 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 N51 CONECT C33 3 C32 C34 H33 CONECT C34 3 C28 C33 H34 CONECT C43 4 O43 H43 H43A H43B CONECT O43 2 C17 C43 CONECT N47 3 C3 O49 O51 CONECT O49 1 N47 CONECT N51 3 C32 C53 HN51 CONECT O51 1 N47 CONECT C53 3 N51 N55 O57 CONECT N55 3 C53 HN55 HN5A CONECT O57 1 C53 CONECT F59 1 C15 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT HN51 1 N51 CONECT HN55 1 N55 CONECT HN5A 1 N55 END HET 15X 47 HETNAM 15X 1-{4-[(2-fluoro-6-methoxy-3'-nitrobiphenyl-3-yl)methyl] HETNAM 2 15X phenyl}urea FORMUL 15X C21 H18 F1 N3 O4 RESIDUE 15Y 28 CONECT S 4 O1 O2 C8 O3 CONECT O1 1 S CONECT O2 1 S CONECT C1 4 C2 N H1 H2 CONECT C2 4 C1 C3 C10 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 S C7 C9 CONECT C9 3 C4 C8 N CONECT C10 4 C2 H9 H10 H11 CONECT N 3 C1 C9 H12 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 N CONECT O3 2 S HXT CONECT HXT 1 O3 END HET 15Y 28 HETNAM 15Y (3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic ac HETNAM 2 15Y id FORMUL 15Y C10 H13 N1 O3 S1 RESIDUE 15Z 30 CONECT CAM 3 CAL CAK H1 CONECT CAL 3 CAM OAT CAP CONECT OAT 2 CAL H2 CONECT CAP 3 CAL OAS CAO CONECT OAS 2 CAP H3 CONECT CAO 3 CAP CAN H4 CONECT CAN 3 CAO CAK H5 CONECT CAK 3 CAM CAN CAJ CONECT CAJ 3 CAK OAG CAI CONECT OAG 2 CAJ CAF CONECT CAF 3 OAG CAA CAE CONECT CAA 3 CAF CAB H6 CONECT CAB 3 CAA OAR CAC CONECT OAR 2 CAB H7 CONECT CAC 3 CAB CAD H8 CONECT CAD 3 CAC CAE H9 CONECT CAE 3 CAF CAD CAH CONECT CAH 3 CAE OAQ CAI CONECT OAQ 1 CAH CONECT CAI 3 CAJ CAH H10 CONECT H1 1 CAM CONECT H2 1 OAT CONECT H3 1 OAS CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAA CONECT H7 1 OAR CONECT H8 1 CAC CONECT H9 1 CAD CONECT H10 1 CAI END HET 15Z 30 HETSYN 15Z 7,3',4'-Trihydroxyflavone HETNAM 15Z 2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one FORMUL 15Z C15 H10 O5 RESIDUE 160 59 CONECT O35 1 C18 CONECT C18 3 O35 C19 N17 CONECT C19 3 C18 S20 C23 CONECT S20 2 C19 C21 CONECT C21 3 S20 S24 C22 CONECT S24 4 C21 O33 O34 C25 CONECT O33 1 S24 CONECT O34 1 S24 CONECT C25 4 S24 H251 H252 H253 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT N17 3 C18 C16 H17 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C16 S14 H151 H152 CONECT S14 2 C15 S13 CONECT S13 2 S14 C12 CONECT C12 4 S13 C8 H121 H122 CONECT C8 3 C12 C9 C7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 S5 CONECT S5 4 C6 O27 O28 N4 CONECT O27 1 S5 CONECT O28 1 S5 CONECT N4 3 S5 C3 H4 CONECT C3 4 N4 C2 C29 H3 CONECT C2 3 C3 O26 C1 CONECT O26 1 C2 CONECT C1 4 C2 H11A H12 H13 CONECT C29 4 C3 C30 H291 H292 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H31 CONECT O32 1 C30 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H17 1 N17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H4 1 N4 CONECT H3 1 C3 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 O31 END HET 160 59 HETNAM 160 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO HETNAM 2 160 ]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-P HETNAM 3 160 ENTANOIC ACID FORMUL 160 C20 H24 N2 O8 S5 RESIDUE 161 52 CONECT C1 4 C2 H11A H12 H13A CONECT C2 3 C1 O24 C3 CONECT O24 1 C2 CONECT C3 4 C2 C25 N4 H3 CONECT C25 4 C3 C26 H251 H252 CONECT C26 3 C25 O28 O27 CONECT O28 2 C26 H28 CONECT O27 1 C26 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 O29 C6 CONECT O29 1 C5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C12 CONECT C12 4 C9 N13 H121 H122 CONECT N13 3 C12 S14 H13 CONECT S14 4 N13 O30 O31 C15 CONECT O30 1 S14 CONECT O31 1 S14 CONECT C15 3 S14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 O23 C17 CONECT O23 2 C18 H23 CONECT C17 3 C16 C18 C21 CONECT C21 3 C17 O32 O22 CONECT O32 2 C21 H32 CONECT O22 1 C21 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H3 1 C3 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 CONECT H4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H23 1 O23 CONECT H32 1 O32 END HET 161 52 HETNAM 161 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULF HETNAM 2 161 AMOYL]-2-HYDROXY-BENZOIC ACID FORMUL 161 C20 H20 N2 O9 S1 RESIDUE 162 65 CONECT C12 3 O1 C13 N4 CONECT O1 1 C12 CONECT C13 4 C12 C14 N5 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C15 C19 H201 H202 CONECT N5 3 C13 C21 H5 CONECT C21 4 N5 C22 H211 H212 CONECT C22 3 C21 O2 O3 CONECT O2 2 C22 HO2 CONECT O3 1 C22 CONECT O 1 C7 CONECT C7 3 O C8 N3 CONECT C8 3 C7 C9 N4 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N4 H11 CONECT N4 3 C12 C8 C11 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C H11A H12 CONECT C1 3 C N2 C4 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 H21 H22 H23 CONECT C3 3 N2 C5 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C3 C4 C6 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C7 C6 HN3 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H5 1 N5 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H 1 N CONECT H11A 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 END HET 162 65 HETNAM 162 (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-3-YLMETHYL)- HETNAM 2 162 CARBAMOYL]-PYRROL-1-YL} -1-CYCLOHEXYLMETHYL-2-OXO-ETHYL HETNAM 3 162 AMINO)-ACETIC ACID FORMUL 162 C23 H32 N6 O4 RESIDUE 163 65 CONECT C12 3 O1 C13 N4 CONECT O1 1 C12 CONECT C13 4 C12 C14 N5 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C15 C19 H201 H202 CONECT N5 3 C13 C21 H5 CONECT C21 4 N5 C22 H211 H212 CONECT C22 3 C21 O2 O3 CONECT O2 2 C22 HO2 CONECT O3 1 C22 CONECT O 1 C7 CONECT C7 3 O C8 N3 CONECT C8 3 C7 C9 N4 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N4 H11 CONECT N4 3 C12 C8 C11 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C H11A H12 CONECT C1 3 C N2 C3 CONECT N2 3 C1 C2 C5 CONECT C2 4 N2 H21 H22 H23 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C7 C6 HN3 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H5 1 N5 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H 1 N CONECT H11A 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 END HET 163 65 HETNAM 163 (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-2-YLMETHYL)- HETNAM 2 163 CARBAMOYL]-PYRROL-1-YL}- 1-CYCLOHEXYLMETHYL-2-OXO-ETHYL HETNAM 3 163 AMINO)-ACETIC ACID FORMUL 163 C23 H32 N6 O4 RESIDUE 164 29 CONECT O1 1 C7 CONECT C7 3 O1 O2 C2 CONECT O2 2 C7 HO2 CONECT C2 4 C7 C3 C1 H2 CONECT C3 4 C2 C4 O9 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT O9 2 C3 HO9 CONECT C1 3 C2 C6 C8 CONECT C8 3 C1 O3 C9 CONECT O3 1 C8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O5 O4 CONECT O5 2 C11 HO5 CONECT O4 1 C11 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO5 1 O5 END HET 164 29 HETNAM 164 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CA HETNAM 2 164 RBOXYLIC ACID FORMUL 164 C11 H12 O6 RESIDUE 165 74 CONECT C7 4 S8 C5 H71 H72 CONECT S8 4 C7 O36 O37 N9 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 H6 CONECT O36 1 S8 CONECT O37 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C18 C11 H10 CONECT C18 3 C10 O38 N19 CONECT O38 1 C18 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C17 4 C12 C16 H171 H172 CONECT C14 4 C13 C15 H141 H142 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C14 C16 H151 H152 CONECT N19 3 C18 C23 C20 CONECT C23 4 N19 C24 C22 H23 CONECT C24 3 C23 O39 N25 CONECT O39 1 C24 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 N19 C21 H201 H202 CONECT N25 3 C24 C26 H25 CONECT C26 3 N25 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 S34 C29 CONECT S34 2 C30 C33 CONECT C33 3 S34 N35 N32 CONECT N35 3 C33 H351 H352 CONECT N32 2 C33 C29 CONECT C29 3 C30 N32 C28 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H171 1 C17 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H151 1 C15 CONECT H12 1 C12 CONECT H132 1 C13 CONECT H142 1 C14 CONECT H152 1 C15 CONECT H162 1 C16 CONECT H172 1 C17 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 N25 CONECT H31 1 C31 CONECT H351 1 N35 CONECT H352 1 N35 CONECT H28 1 C28 CONECT H27 1 C27 END HET 165 74 HETNAM 165 N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BE HETNAM 2 165 NZOTHIAZOL-6-YL)PROLINAMIDE FORMUL 165 C28 H35 N5 O4 S2 RESIDUE 166 54 CONECT C1 4 C2 C16 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 H62 H61 CONECT N7 2 C5 HN7 CONECT O8 1 C15 CONECT O8A 2 C15 H8A CONECT O9 2 C13 H9 CONECT C10 4 C12 C13 C16 H10 CONECT C11 3 C12 C14 C39 CONECT C12 3 C10 C11 C36 CONECT C13 4 O9 C10 C14 H13 CONECT C14 4 C11 C13 H142 H141 CONECT C36 3 C12 C37 H36 CONECT C37 3 C36 C38 C43 CONECT C38 3 C37 C39 H38 CONECT C39 3 C11 C38 H39 CONECT C43 3 C37 C44 C8 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C6 H45 CONECT C6 3 C45 C7 O54 CONECT C7 3 C6 C8 H7 CONECT C8 3 C43 C7 H8 CONECT O54 2 C6 H54 CONECT C16 4 C1 C10 C15 H16 CONECT C15 3 O8 O8A C16 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H62 1 N6 CONECT H61 1 N6 CONECT HN7 1 N7 CONECT H8A 1 O8A CONECT H9 1 O9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H54 1 O54 CONECT H16 1 C16 END HET 166 54 HETSYN 166 GR166081 HETNAM 166 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN HETNAM 2 166 -1-YL]-HEXANOIC ACID FORMUL 166 C22 H26 N2 O4 RESIDUE 167 57 CONECT C1 4 C2 C16 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 H62 H61 CONECT N7 2 C5 HN7 CONECT O8 1 C15 CONECT O8A 2 C15 H8 CONECT O9 2 C13 H9 CONECT C10 4 C12 C13 C16 H10 CONECT C11 3 C12 C14 C39 CONECT C12 3 C10 C11 C36 CONECT C13 4 O9 C10 C14 H13 CONECT C14 4 C11 C13 H142 H141 CONECT C36 3 C12 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C43 CONECT C39 3 C11 C38 H39 CONECT C43 3 C38 C44 C6 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C24 O54 CONECT C24 3 C45 C25 H24 CONECT C25 3 C24 C6 H25 CONECT C6 3 C43 C25 H6 CONECT C53 4 O54 H533 H532 H531 CONECT O54 2 C45 C53 CONECT C16 4 C1 C10 C15 H16 CONECT C15 3 O8 O8A C16 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H62 1 N6 CONECT H61 1 N6 CONECT HN7 1 N7 CONECT H8 1 O8A CONECT H9 1 O9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H44 1 C44 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H6 1 C6 CONECT H533 1 C53 CONECT H532 1 C53 CONECT H531 1 C53 CONECT H16 1 C16 END HET 167 57 HETSYN 167 GR167088 HETNAM 167 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN HETNAM 2 167 -1-YL]-HEXANOIC ACID FORMUL 167 C23 H28 N2 O4 RESIDUE 168 59 CONECT C2 4 C1 H21 H22 H23 CONECT C1 3 C2 O1 OP1 CONECT O1 1 C1 CONECT OP1 2 C1 CP2 CONECT CP2 4 OP1 CP3 HP21 HP22 CONECT CP3 4 CP2 NP4 HP31 HP32 CONECT NP4 3 CP3 CP5 HP4 CONECT CP5 3 NP4 OP5 CP6 CONECT OP5 1 CP5 CONECT CP6 4 CP5 CP7 HP61 HP62 CONECT CP7 4 CP6 NP8 HP71 HP72 CONECT NP8 3 CP7 CP9 HP8 CONECT CP9 3 NP8 OP9 CPA CONECT OP9 1 CP9 CONECT CPA 4 CP9 OPA CPB HPA CONECT OPA 2 CPA HPA0 CONECT CPB 4 CPA CPD CPE CPC CONECT CPD 4 CPB HPD1 HPD2 HPD3 CONECT CPE 4 CPB HPE1 HPE2 HPE3 CONECT CPC 4 CPB OA6 HPC1 HPC2 CONECT OA6 2 CPC CT1 CONECT CT1 3 OA6 OT1 CT2 CONECT OT1 1 CT1 CONECT CT2 4 CT1 CT3 CT4 CT5 CONECT CT3 4 CT2 HT31 HT32 HT33 CONECT CT4 4 CT2 HT41 HT42 HT43 CONECT CT5 4 CT2 HT51 HT52 HT53 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP4 1 NP4 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP8 1 NP8 CONECT HPA 1 CPA CONECT HPA0 1 OPA CONECT HPD1 1 CPD CONECT HPD2 1 CPD CONECT HPD3 1 CPD CONECT HPE1 1 CPE CONECT HPE2 1 CPE CONECT HPE3 1 CPE CONECT HPC1 1 CPC CONECT HPC2 1 CPC CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HT33 1 CT3 CONECT HT41 1 CT4 CONECT HT42 1 CT4 CONECT HT43 1 CT4 CONECT HT51 1 CT5 CONECT HT52 1 CT5 CONECT HT53 1 CT5 END HET 168 59 HETNAM 168 PANTOTHENYL-AMINOETHANOL-ACETATE PIVALIC ACID FORMUL 168 C18 H32 N2 O7 RESIDUE 169 63 CONECT C1 4 C2 H11A H12A H13 CONECT C2 4 C1 C3 C4 N7 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT N1 3 C5 C7 C18 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 N2 H61 H62 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 N2 H81 H82 CONECT C9 3 O1 N2 N3 CONECT O1 1 C9 CONECT N2 3 C6 C8 C9 CONECT C10 4 C11 C12 C13 H10 CONECT C11 3 C10 O2 H11 CONECT N3 3 C9 C12 HN3 CONECT C12 4 C10 N3 C17 H12 CONECT O2 1 C11 CONECT C13 4 C10 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 C16 HN4 CONECT C16 3 N4 N5 N6 CONECT N5 3 C16 HN51 HN55 CONECT N6 2 C16 HN6 CONECT C17 3 C12 O3 O4 CONECT O3 2 C17 HO3 CONECT O4 1 C17 CONECT C18 3 N1 O5 N7 CONECT O5 1 C18 CONECT N7 3 C2 C18 HN7 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN55 1 N5 CONECT HN6 1 N6 CONECT HO3 1 O3 CONECT HN7 1 N7 END HET 169 63 HETNAM 169 1-(4-TERT-BUTYLCARBAMOYL-PIPERAZINE-1-CARBONYL)-3-(3-GU HETNAM 2 169 ANIDINO-PROPYL)-4-OXO-AZETIDINE-2-CARBOXYLIC ACID FORMUL 169 C18 H33 N7 O5 RESIDUE 16A 62 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N1 H161 H162 CONECT N1 4 C16 C17 C18 C19 CONECT C17 4 N1 H171 H172 H173 CONECT C18 4 N1 H181 H182 H183 CONECT C19 4 N1 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 16A 62 HETNAM 16A CETYL-TRIMETHYL-AMMONIUM FORMUL 16A C19 H42 N1 1+ RESIDUE 16B 36 CONECT OAA 1 PAE CONECT PAE 4 OAA OAD OAF O5' CONECT OAD 2 PAE H1 CONECT OAF 2 PAE H2 CONECT O5' 2 PAE C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' O2' C1' H8 CONECT O2' 2 C2' H9 CONECT C1' 4 O4' C2' NAM H10 CONECT NAM 3 C1' CAL CAN CONECT CAL 3 NAM OAK NAG CONECT OAK 1 CAL CONECT NAG 2 CAL CAH CONECT CAN 3 NAM CAI H11 CONECT CAI 3 CAN CAH H12 CONECT CAH 3 NAG CAI NAB CONECT NAB 3 CAH OAC H13 CONECT OAC 2 NAB H14 CONECT H1 1 OAD CONECT H2 1 OAF CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C1' CONECT H11 1 CAN CONECT H12 1 CAI CONECT H13 1 NAB CONECT H14 1 OAC END HET 16B 36 HETNAM 16B N-hydroxycytidine 5'-(dihydrogen phosphate) FORMUL 16B C9 H14 N3 O9 P1 RESIDUE 16C 105 CONECT O19 1 C19 CONECT C19 3 O19 N2 C20 CONECT N2 3 C19 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O3 2 C3 HO3 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO3 1 O3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET 16C 105 HETSYN 16C C16-CERAMIDE, N-PALMITOYL-D-ERYTHRO-SPHINGOSINE, (2S,3R HETSYN 2 16C ,4E)-2-PALMITOYLAMINOOCTADEC-4-ENE-1,3-DIOL, (2S,3R,4E) HETSYN 3 16C -2-PALMITOYLAMINO-1,3-OCTADEC-4-ENEDIOL HETNAM 16C N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE FORMUL 16C C34 H67 N1 O3 RESIDUE 16D 24 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N2 H61 H62 CONECT N2 3 C6 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 16D 24 HETSYN 16D 1,6-DIAMINOHEXANE HETNAM 16D HEXANE-1,6-DIAMINE FORMUL 16D C6 H16 N2 RESIDUE 16E 66 CONECT O01 1 C02 CONECT C02 3 O01 N03 C12 CONECT N03 3 C02 C04 H03 CONECT C04 4 N03 C05 C09 H04 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 3 C06 O08 OXT CONECT O08 1 C07 CONECT C09 3 C04 O10 O11 CONECT O10 1 C09 CONECT O11 2 C09 H11 CONECT C12 4 C02 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 H28 CONECT OXT 2 C07 HXT CONECT H03 1 N03 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H04 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT HXT 1 OXT CONECT H11 1 O11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 END HET 16E 66 HETNAM 16E N-(16-Carboxyhexadecanoyl)-L-glutamic acid FORMUL 16E C21 H37 N1 O7 RESIDUE 16F 43 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT O7 2 C11 HO7 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 O7 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 16F 43 HETSYN 16F 3-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem HETSYN 2 16F icarbazone HETNAM 16F N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carb HETNAM 2 16F onothioyl)-beta-D-glucopyranosylamine FORMUL 16F C14 H19 N3 O6 S1 RESIDUE 16G 35 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT O7 1 C7 CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET 16G 35 HETNAM 16G N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE FORMUL 16G C8 H16 N1 O9 P1 RESIDUE 16H 75 CONECT O21 1 C21 CONECT C21 3 O21 N2 C22 CONECT N2 3 C21 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H1 H1A CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT O4 2 C4 HO4 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 H36 H36A H36B CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 16H 75 HETNAM 16H N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]h HETNAM 2 16H exadecanamide FORMUL 16H C26 H45 N1 O3 RESIDUE 16I 38 CONECT O 1 C4 CONECT C4 3 O C3 N CONECT C3 3 C4 C1 S CONECT C1 3 C3 C H1 CONECT C 3 C1 C19 HA CONECT N 3 C4 C5 H CONECT C5 3 N C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 C11 CONECT C11 3 C8 N2 N1 CONECT N2 3 C11 C18 H2 CONECT C18 3 N2 O1 C17 CONECT O1 1 C18 CONECT C19 3 C S H19 CONECT N1 2 C11 C12 CONECT C12 3 N1 C17 C13 CONECT C17 3 C18 C12 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C17 C15 H16 CONECT S 2 C3 C19 CONECT H 1 N CONECT H1 1 C1 CONECT HA 1 C CONECT H19 1 C19 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H15 1 C15 END HET 16I 38 HETNAM 16I N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE HETNAM 2 16I -2-CARBOXAMIDE FORMUL 16I C19 H13 N3 O2 S1 RESIDUE 16J 41 CONECT CAI 4 CAG NAS H1 H2 CONECT CAG 4 CAI OAO H3 H4 CONECT OAO 2 CAG CAH CONECT CAH 4 OAO CAJ H5 H6 CONECT CAJ 4 CAH NAS H7 H8 CONECT NAS 3 CAI CAJ CAP CONECT CAP 3 NAS OAA NAT CONECT OAA 1 CAP CONECT NAT 3 CAP CAL CAK CONECT CAL 4 NAT CAN H9 H10 CONECT CAN 4 CAL NAU H11 H12 CONECT CAK 4 NAT CAM H13 H14 CONECT CAM 4 CAK NAU H15 H16 CONECT NAU 3 CAN CAM CAR CONECT CAR 3 NAU CAE CAF CONECT CAE 3 CAR CAC H17 CONECT CAC 3 CAE CAQ H18 CONECT CAQ 3 CAC CLA CAD CONECT CLA 1 CAQ CONECT CAD 3 CAQ CAF H19 CONECT CAF 3 CAR CAD H20 CONECT H1 1 CAI CONECT H2 1 CAI CONECT H3 1 CAG CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAH CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAL CONECT H10 1 CAL CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAK CONECT H14 1 CAK CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 CAE CONECT H18 1 CAC CONECT H19 1 CAD CONECT H20 1 CAF END HET 16J 41 HETNAM 16J [4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)metha HETNAM 2 16J none FORMUL 16J C15 H20 Cl1 N3 O2 RESIDUE 16K 36 CONECT S 2 C1 C13 CONECT C1 3 S C2 C12 CONECT N1 2 C2 C3 CONECT O1 1 N4 CONECT C2 3 C1 N1 C5 CONECT N2 2 C3 C4 CONECT O2 1 N4 CONECT C3 3 N1 N2 N3 CONECT N3 3 C3 C6 HN3 CONECT C4 3 N2 C5 H4 CONECT N4 3 O1 O2 C8 CONECT C5 3 C2 C4 H5 CONECT N5 2 C12 C13 CONECT C6 3 N3 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 N4 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C1 N5 C15 CONECT C13 3 S N5 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C12 H15 H15A H15B CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET 16K 36 HETNAM 16K 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyri HETNAM 2 16K midin-2-amine FORMUL 16K C15 H13 N5 O2 S1 RESIDUE 16L 41 CONECT CAB 4 CAQ H1 H2 H3 CONECT CAQ 3 CAB CAL CAV CONECT CAL 3 CAQ CAT H4 CONECT CAV 3 CAQ OAE CAR CONECT OAE 2 CAV H5 CONECT CAR 3 CAV CAC CAM CONECT CAC 4 CAR H6 H7 H8 CONECT CAM 3 CAR CAT H9 CONECT CAT 3 CAL CAM CAH CONECT CAH 3 CAT CAG H10 CONECT CAG 3 CAH CAS H11 CONECT CAS 3 CAG CAN CAJ CONECT CAN 3 CAS CAU H12 CONECT CAJ 3 CAS CAI H13 CONECT CAI 3 CAJ CAK H14 CONECT CAK 3 CAI CAU H15 CONECT CAU 3 CAN CAK NAO CONECT NAO 3 CAU CAP H16 CONECT CAP 3 NAO OAD CAF CONECT OAD 1 CAP CONECT CAF 3 CAP CAA H17 CONECT CAA 3 CAF H19 H20 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAL CONECT H5 1 OAE CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAM CONECT H10 1 CAH CONECT H11 1 CAG CONECT H12 1 CAN CONECT H13 1 CAJ CONECT H14 1 CAI CONECT H15 1 CAK CONECT H16 1 NAO CONECT H17 1 CAF CONECT H19 1 CAA CONECT H20 1 CAA END HET 16L 41 HETNAM 16L N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pheny HETNAM 2 16L l}prop-2-enamide FORMUL 16L C19 H19 N1 O2 RESIDUE 16M 19 CONECT C9 4 C8 H1 H2 H3 CONECT C8 4 C9 S7 H4 H5 CONECT S7 2 C8 C4 CONECT C4 3 S7 C3 C5 CONECT C3 3 C4 C2 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C1 H8 CONECT C1 3 C6 C2 H9 CONECT C2 3 C3 C1 H10 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C1 CONECT H10 1 C2 END HET 16M 19 HETSYN 16M "ethy lphenyl sulfide" HETNAM 16M (ethylsulfanyl)benzene FORMUL 16M C8 H10 S1 RESIDUE 16N 19 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C7 C5 CONECT C7 4 C6 C8 H3 H4 CONECT C8 4 C7 C9 H5 H6 CONECT C9 4 C8 C5 H7 H8 CONECT C5 3 C6 C9 C4 CONECT C4 3 C5 C3 H9 CONECT C3 3 C2 C4 H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C4 CONECT H10 1 C3 END HET 16N 19 HETSYN 16N indan HETNAM 16N 2,3-dihydro-1H-indene FORMUL 16N C9 H10 RESIDUE 16O 42 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT BR1 1 C12 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 BR1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 16O 42 HETSYN 16O 4-bromobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic HETSYN 2 16O arbazone HETNAM 16O N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbon HETNAM 2 16O othioyl)-beta-D-glucopyranosylamine FORMUL 16O C14 H18 Br1 N3 O5 S1 RESIDUE 16P 50 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H31 H32 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C5 CONECT C5 4 O2 C6 H51 H52 CONECT C6 4 C5 O3 H61 H62 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H71 H72 CONECT C8 4 C7 O4 H81 H82 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H91 H92 CONECT C10 4 C9 O5 H101 H102 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H111 H112 CONECT C12 4 C11 O6 H121 H122 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET 16P 50 HETNAM 16P 3,6,9,12,15,18-HEXAOXAICOSANE FORMUL 16P C14 H30 O6 RESIDUE 16Q 19 CONECT C9 4 C8 H1 H2 H3 CONECT C8 4 C9 O7 H4 H5 CONECT O7 2 C8 C1 CONECT C1 3 O7 C2 C6 CONECT C2 3 C1 C3 H6 CONECT C6 3 C1 C5 H7 CONECT C5 3 C6 C4 H8 CONECT C4 3 C5 C3 H9 CONECT C3 3 C2 C4 H10 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C2 CONECT H7 1 C6 CONECT H8 1 C5 CONECT H9 1 C4 CONECT H10 1 C3 END HET 16Q 19 HETNAM 16Q ethoxybenzene FORMUL 16Q C8 H10 O1 RESIDUE 16R 16 CONECT C8 4 S7 H1 H2 H3 CONECT S7 2 C8 C4 CONECT C4 3 S7 C3 C5 CONECT C3 3 C4 C2 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H7 CONECT C2 3 C3 C1 H8 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C1 CONECT H8 1 C2 END HET 16R 16 HETNAM 16R (methylsulfanyl)benzene FORMUL 16R C7 H8 S1 RESIDUE 16S 29 CONECT CAM 3 CAL CAK H1 CONECT CAL 3 CAM OAR CAP CONECT OAR 2 CAL H2 CONECT CAP 3 CAL OAS CAO CONECT OAS 2 CAP H3 CONECT CAO 3 CAP CAN H4 CONECT CAN 3 CAO CAK H5 CONECT CAK 3 CAM CAN CAJ CONECT CAJ 3 CAK OAG CAI CONECT OAG 2 CAJ CAF CONECT CAF 3 OAG CAA CAE CONECT CAA 3 CAF CAB H6 CONECT CAB 3 CAA CAC H7 CONECT CAC 3 CAB CAD H8 CONECT CAD 3 CAC CAE H9 CONECT CAE 3 CAF CAD CAH CONECT CAH 3 CAE OAQ CAI CONECT OAQ 1 CAH CONECT CAI 3 CAJ CAH H10 CONECT H1 1 CAM CONECT H2 1 OAR CONECT H3 1 OAS CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAA CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAD CONECT H10 1 CAI END HET 16S 29 HETSYN 16S 3',4'-Dihydroxyflavone HETNAM 16S 2-(3,4-dihydroxyphenyl)-4H-chromen-4-one FORMUL 16S C15 H10 O4 RESIDUE 16T 55 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 N4 H4 CONECT N4 3 C3 C5 C10 CONECT C5 3 N4 O6 N7 CONECT O6 1 C5 CONECT N7 3 C5 C8 H5 CONECT C8 3 C2 N7 O9 CONECT O9 1 C8 CONECT C10 4 N4 C11 C15 H6 CONECT C11 4 C10 C12 H7 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C13 4 C12 N14 H11 H12 CONECT N14 3 C13 C15 S16 CONECT C15 4 C10 N14 H13 H14 CONECT S16 4 N14 O17 O18 C19 CONECT O17 1 S16 CONECT O18 1 S16 CONECT C19 3 S16 C20 C24 CONECT C20 3 C19 C21 H15 CONECT C21 3 C20 C22 H16 CONECT C22 3 C21 C23 O33 CONECT C23 3 C22 C24 O25 CONECT C24 3 C19 C23 H17 CONECT O25 2 C23 C26 CONECT C26 3 O25 C27 C31 CONECT C27 3 C26 C28 H18 CONECT C28 3 C27 C29 H19 CONECT C29 3 C28 C30 H20 CONECT C30 3 C29 C31 CL1 CONECT C31 3 C26 C30 H21 CONECT CL1 1 C30 CONECT O33 2 C22 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N7 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C24 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C29 CONECT H21 1 C31 CONECT H22 1 O33 END HET 16T 55 HETNAM 16T 1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfony HETNAM 2 16T l}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione FORMUL 16T C22 H22 Cl1 N3 O6 S1 RESIDUE 16U 48 CONECT C15 4 C10 C14 H15 H15A CONECT C10 4 C15 C11 H10 H10A CONECT C11 4 C10 C12 C18 H11 CONECT C12 4 C11 H12 H12A H12B CONECT C18 4 C11 H18 H18A H18B CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL21 CONECT C30 3 C25 C29 H30 CONECT CL21 1 C29 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 16U 48 HETNAM 16U N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide FORMUL 16U C18 H25 Cl1 N2 O2 RESIDUE 16V 38 CONECT OAC 1 CAO CONECT CAO 3 OAC OAD CAS CONECT OAD 2 CAO H1 CONECT CAS 3 CAO CAH CAG CONECT CAH 3 CAS CAT H2 CONECT CAG 3 CAS CAF H3 CONECT CAF 3 CAG CAR H4 CONECT CAR 3 CAF FAE CAT CONECT FAE 1 CAR CONECT CAT 3 CAH CAR OAN CONECT OAN 2 CAT CAJ CONECT CAJ 4 OAN CAI H5 H6 CONECT CAI 4 CAJ CAK H7 H8 CONECT CAK 4 CAI CAU H9 H10 CONECT CAU 3 CAK CAP CAQ CONECT CAP 3 CAU CAA NAL CONECT CAA 4 CAP H11 H12 H13 CONECT NAL 3 CAP NAM H14 CONECT NAM 2 NAL CAQ CONECT CAQ 3 CAU NAM CAB CONECT CAB 4 CAQ H15 H16 H17 CONECT H1 1 OAD CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CAF CONECT H5 1 CAJ CONECT H6 1 CAJ CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 NAL CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB END HET 16V 38 HETNAM 16V 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluoroben HETNAM 2 16V zoic acid FORMUL 16V C15 H17 F1 N2 O3 RESIDUE 16W 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H2 CONECT C7 3 N2 N4 H3 CONECT C8 3 C9 N2 N5 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 N4 N3 CONECT C11 3 C9 C12 N1 CONECT C12 4 C11 O2 H4 H5 CONECT C13 4 O1 C17 H6 H7 CONECT C14 4 C15 O1 H8 H9 CONECT C15 4 C14 C16 H10 H11 CONECT C16 4 C15 N5 C17 H12 CONECT N2 2 C7 C8 CONECT N4 2 C7 C10 CONECT N5 3 C8 C16 N1 CONECT N1 2 C11 N5 CONECT N3 3 C10 H13 H14 CONECT O2 2 C2 C12 CONECT O1 2 C13 C14 CONECT C17 4 C13 C16 H15 H16 CONECT C4 3 C3 C5 H17 CONECT C5 3 C4 C6 H18 CONECT C6 3 C1 C5 CL1 CONECT CL1 1 C6 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C7 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 N3 CONECT H14 1 N3 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C4 CONECT H18 1 C5 END HET 16W 43 HETNAM 16W 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl HETNAM 2 16W )-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL 16W C17 H18 Cl1 N5 O2 RESIDUE 16X 35 CONECT N7A 3 C3A H7A1 H7A2 CONECT C3A 3 N7A N2A S4A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C6A C5A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT S4A 2 C3A C5A CONECT C5A 3 C1A S4A C4 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 C1B H7 CONECT C1B 3 N7 C6B C2B CONECT C6B 3 C1B C5B H6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B N7B C4B CONECT N7B 3 C3B O8B O9B CONECT O8B 2 N7B O9B CONECT O9B 2 N7B O8B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C6B C4B H5B CONECT H7A1 1 N7A CONECT H7A2 1 N7A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H6B 1 C6B CONECT H2B 1 C2B CONECT H5B 1 C5B CONECT H4B 1 C4B END HET 16X 35 HETNAM 16X 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin HETNAM 2 16X -3-ylphenyl)pyrimidin-2-amine FORMUL 16X C14 H12 N6 O2 S1 RESIDUE 16Y 51 CONECT O19 1 C17 CONECT C17 3 O19 O18 C16 CONECT O18 2 C17 H1 CONECT C16 4 C17 C15 H2 H3 CONECT C15 4 C16 C14 H4 H5 CONECT C14 4 C15 C13 H6 H31 CONECT C13 4 C14 C12 H7 H32 CONECT C12 4 C13 C11 H8 H9 CONECT C11 4 C12 C10 H10 H11 CONECT C10 4 C11 C1 H12 H13 CONECT C1 4 C10 C2 H14 H15 CONECT C2 4 C1 C3 H16 H17 CONECT C3 4 C2 C4 H18 H19 CONECT C4 4 C3 C5 H20 H21 CONECT C5 4 C4 C6 H22 H23 CONECT C6 4 C5 C7 H24 H25 CONECT C7 4 C6 C8 H26 H27 CONECT C8 4 C7 O9 H28 H29 CONECT O9 2 C8 H30 CONECT H1 1 O18 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C13 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C2 CONECT H17 1 C2 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C4 CONECT H21 1 C4 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H24 1 C6 CONECT H25 1 C6 CONECT H26 1 C7 CONECT H27 1 C7 CONECT H28 1 C8 CONECT H29 1 C8 CONECT H30 1 O9 CONECT H31 1 C14 CONECT H32 1 C13 END HET 16Y 51 HETNAM 16Y 16-hydroxyhexadecanoic acid FORMUL 16Y C16 H32 O3 RESIDUE 16Z 36 CONECT CAQ 4 OAP H1 H2 H3 CONECT OAP 2 CAQ CAM CONECT CAM 3 OAP CAN CAL CONECT CAN 3 CAM CAO H4 CONECT CAO 3 CAN CAJ H5 CONECT CAL 3 CAM CAK H6 CONECT CAK 3 CAL CAJ H7 CONECT CAJ 3 CAO CAK CAE CONECT CAE 4 CAJ CAG NAH H8 CONECT CAG 4 CAE OAD CAA H9 CONECT OAD 2 CAG H10 CONECT CAA 4 CAG OAC CAF H11 CONECT OAC 2 CAA H12 CONECT CAF 4 CAA CAB NAH H13 CONECT CAB 4 CAF H14 H15 H16 CONECT NAH 3 CAE CAF CAI CONECT CAI 4 NAH H18 H19 H20 CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAQ CONECT H4 1 CAN CONECT H5 1 CAO CONECT H6 1 CAL CONECT H7 1 CAK CONECT H8 1 CAE CONECT H9 1 CAG CONECT H10 1 OAD CONECT H11 1 CAA CONECT H12 1 OAC CONECT H13 1 CAF CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAB CONECT H18 1 CAI CONECT H19 1 CAI CONECT H20 1 CAI END HET 16Z 36 HETSYN 16Z 4-epi-(+)-Codonopsinine HETNAM 16Z (2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidi HETNAM 2 16Z ne-3,4-diol FORMUL 16Z C13 H19 N1 O3 RESIDUE 170 54 CONECT C8 3 C2 C6 H8 CONECT C2 3 C8 N1 C11 CONECT N1 3 C2 C4 O1 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C8 C5 H6 CONECT C11 4 C2 C1 F1 F2 CONECT C1 4 C11 N18 H11 H12 CONECT N18 3 C1 C21 HN1 CONECT C21 3 N18 C22 N3 CONECT C22 3 C21 N23 O28 CONECT N23 3 C22 C24 C33 CONECT C24 3 N23 C25 CL2 CONECT C25 3 C24 N3 H25 CONECT N3 2 C21 C25 CONECT O28 1 C22 CONECT CL2 1 C24 CONECT C33 4 N23 C34 H331 H332 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 H391 H392 CONECT C40 3 C39 C43 C50 CONECT C43 3 C40 C44 H43 CONECT C44 3 C43 C45 CL1 CONECT C45 3 C44 C47 H45 CONECT C50 3 C40 C47 N11 CONECT C47 3 C45 C50 H47 CONECT F1 1 C11 CONECT F2 1 C11 CONECT CL1 1 C44 CONECT O1 1 N1 CONECT N14 2 N13 C46 CONECT N13 2 N14 N12 CONECT N12 2 N13 N11 CONECT N11 3 C50 N12 C46 CONECT C46 3 N14 N11 H46 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N18 CONECT H25 1 C25 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 N37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H46 1 C46 END HET 170 54 HETNAM 170 (2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ET HETNAM 2 170 HYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TET HETNAM 3 170 RAZOL-1-YL)BENZYL]ACETAMIDE FORMUL 170 C21 H17 Cl2 F2 N9 O3 RESIDUE 171 24 CONECT C3' 3 C2' C4' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C6' N CONECT C6' 3 C1' C5' H6' CONECT N 3 C1' C1 HN CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 S H21 H22 CONECT S 4 C2 O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C3' C5' H4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT HN 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO 1 O3 CONECT H5' 1 C5' CONECT H4' 1 C4' END HET 171 24 HETNAM 171 2-PHENYLAMINO-ETHANESULFONIC ACID FORMUL 171 C8 H11 N1 O3 S1 RESIDUE 172 18 CONECT C1 3 C2 C6 O17 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT N10 2 C3 C11 CONECT C11 3 N10 N12 N14 CONECT N12 3 C4 C11 H12 CONECT N14 3 C11 H141 H142 CONECT O17 2 C1 H17 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H12 1 N12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H17 1 O17 END HET 172 18 HETNAM 172 2-AMINO-5-HYDROXY-BENZIMIDAZOLE FORMUL 172 C7 H7 N3 O1 RESIDUE 173 17 CONECT O1B 2 C1 HOX CONECT C1 3 O1B O1A C2 CONECT O1A 1 C1 CONECT C2 3 C1 O2 C1G CONECT O2 1 C2 CONECT C1G 3 C2 C2D C1D CONECT C2D 3 C1G C2E H2D CONECT C2E 3 C2D C3 H2E CONECT C3 3 C2E C1E H3 CONECT C1E 3 C3 C1D H1E CONECT C1D 3 C1G C1E H1D CONECT HOX 1 O1B CONECT H2D 1 C2D CONECT H2E 1 C2E CONECT H3 1 C3 CONECT H1E 1 C1E CONECT H1D 1 C1D END HET 173 17 HETSYN 173 OXO(PHENYL)ACETIC ACID HETNAM 173 BENZOYL-FORMIC ACID FORMUL 173 C8 H6 O3 RESIDUE 174 15 CONECT CL4 1 C4 CONECT C4 3 CL4 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C CONECT C 3 C1 O1 O2 CONECT O1 2 C HO1 CONECT O2 1 C CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO1 1 O1 END HET 174 15 HETNAM 174 4-CHLORO-BENZOIC ACID FORMUL 174 C7 H5 Cl1 O2 RESIDUE 175 31 CONECT N 3 C0 H H2 CONECT C0 4 N C2 CB HC0 CONECT C2 4 C0 N2 N0 HC2 CONECT CB 4 C0 HB1 HB2 HB3 CONECT N2 3 C2 C3 HN2A CONECT C3 4 N2 C5 C4 H3 CONECT C5 3 C3 O6 N0 CONECT O6 1 C5 CONECT C4 4 C3 N5 H41 H42 CONECT N0 3 C2 C5 CA CONECT CA 4 N0 C HA1 HA2 CONECT N5 3 C4 HN51 HN52 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HC0 1 C0 CONECT HC2 1 C2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HXT 1 OXT END HET 175 31 HETNAM 175 3,5-DIHYDRO-5-METHYLIDENE-4H-IMIDAZOL-4-ON FORMUL 175 C8 H16 N4 O3 RESIDUE 176 61 CONECT CD1 3 CE1 CG1 HD1 CONECT CE1 3 CD1 CZ1 HE1 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CE2 3 CZ1 CD2 HE2 CONECT CD2 3 CE2 CG1 HD2 CONECT CG1 3 CD1 CD2 CB0 CONECT CB0 4 CG1 CA0 CG2 HB0 CONECT CA0 4 CB0 C0 N0 HA0 CONECT C0 3 CA0 O0 N CONECT O0 1 C0 CONECT N0 3 CA0 HN01 HN02 CONECT CG2 3 CB0 CD3 CD4 CONECT CD3 3 CG2 CE3 HD3 CONECT CE3 3 CD3 CZ2 HE3 CONECT CZ2 3 CE3 CE4 HZ2 CONECT CE4 3 CZ2 CD4 HE4 CONECT CD4 3 CG2 CE4 HD4 CONECT N 3 C0 CA CD CONECT CA 4 N C CB HA CONECT C 3 CA O N' CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 N CG HD1A HD2A CONECT N' 3 C CA' HN' CONECT CA' 4 N' CB' HA11 HA12 CONECT CB' 3 CA' CG' CGB CONECT CG' 3 CB' CD' CL1 CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CDB HE' CONECT CDB 3 CE' CGB CL2 CONECT CGB 3 CB' CDB HG' CONECT CL1 1 CG' CONECT CL2 1 CDB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ1 1 CZ1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB0 1 CB0 CONECT HA0 1 CA0 CONECT HN01 1 N0 CONECT HN02 1 N0 CONECT HD3 1 CD3 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HE4 1 CE4 CONECT HD4 1 CD4 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1A 1 CD CONECT HD2A 1 CD CONECT HN' 1 N' CONECT HA11 1 CA' CONECT HA12 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG' 1 CGB END HET 176 61 HETNAM 176 1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOX HETNAM 2 176 YLIC ACID 2,5-DICHLORO-BENZYLAMIDE FORMUL 176 C27 H27 Cl2 N3 O2 RESIDUE 177 68 CONECT N0 3 CA0 H01 H02 CONECT CA0 4 N0 CB0 C0 HA0 CONECT CB0 4 CA0 CG1 CG2 HB0 CONECT CG1 4 CB0 CD1 HG11 HG12 CONECT CD1 4 CG1 CE0 HD11 HD12 CONECT CE0 4 CD1 CD2 HE01 HE02 CONECT CD2 4 CE0 CG2 HD21 HD22 CONECT CG2 4 CB0 CD2 HG21 HG22 CONECT C0 3 CA0 O0 N CONECT O0 1 C0 CONECT N 3 C0 CA CD CONECT CA 4 N C CB HA CONECT C 3 CA O N' CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 N CG HD1 HD2 CONECT N' 3 C CA' H' CONECT CA' 4 N' CB' HA'1 HA'2 CONECT CB' 3 CA' CG' CGB CONECT CG' 3 CB' CD' OL CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CDB HE' CONECT CDB 3 CE' CGB CL CONECT CGB 3 CB' CDB HG' CONECT CL 1 CDB CONECT OL 2 CG' CF CONECT CF 4 OL CH HF1 HF2 CONECT CH 3 CF OH N2 CONECT OH 1 CH CONECT N2 3 CH CM HN2 CONECT CM 4 N2 CN HM1 HM2 CONECT CN 4 CM HN1 HN2A HN3 CONECT H01 1 N0 CONECT H02 1 N0 CONECT HA0 1 CA0 CONECT HG11 1 CG1 CONECT HD11 1 CD1 CONECT HE01 1 CE0 CONECT HD21 1 CD2 CONECT HG21 1 CG2 CONECT HB0 1 CB0 CONECT HG12 1 CG1 CONECT HG22 1 CG2 CONECT HD12 1 CD1 CONECT HD22 1 CD2 CONECT HE02 1 CE0 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT H' 1 N' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG' 1 CGB CONECT HF1 1 CF CONECT HF2 1 CF CONECT HN2 1 N2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN1 1 CN CONECT HN2A 1 CN CONECT HN3 1 CN END HET 177 68 HETNAM 177 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLI HETNAM 2 177 C ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE FORMUL 177 C24 H35 Cl1 N4 O4 RESIDUE 178 43 CONECT O 2 C1 HO CONECT C1 3 O C2 C6 CONECT C2 3 C1 C2A C3 CONECT C2A 4 C2 C2B C2G H2A CONECT C2B 4 C2A H2B1 H2B2 H2B3 CONECT C2G 4 C2A H2G1 H2G2 H2G3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 2 C4 C4' CONECT O' 2 C1' HO' CONECT C1' 3 O' C2' C6' CONECT C2' 3 C1' C2X C3' CONECT C2X 4 C2' C2Y C2Z H2X CONECT C2Y 4 C2X H2Y1 H2Y2 H2Y3 CONECT C2Z 4 C2X H2Z1 H2Z2 H2Z3 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 S C3' C5' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO 1 O CONECT H2A 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2B3 1 C2B CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2G3 1 C2G CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO' 1 O' CONECT H2X 1 C2X CONECT H2Y1 1 C2Y CONECT H2Y2 1 C2Y CONECT H2Y3 1 C2Y CONECT H2Z1 1 C2Z CONECT H2Z2 1 C2Z CONECT H2Z3 1 C2Z CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 178 43 HETNAM 178 4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL FORMUL 178 C18 H22 O2 S1 RESIDUE 179 47 CONECT C18 3 C17 C9 H18 CONECT C17 3 C18 C16 C12 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C17 C13 C11 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C18 C10 N2 CONECT N2 3 C9 C8 HN2 CONECT C8 3 N2 O8 C7 CONECT O8 1 C8 CONECT C7 3 C8 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 179 47 HETNAM 179 N-[(naphthalen-2-ylamino)(oxo)acetyl]-beta-D-glucopyran HETNAM 2 179 osylamine FORMUL 179 C18 H20 N2 O7 RESIDUE 17A 67 CONECT C41 3 C42 C40 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C40 H45 CONECT C40 3 C41 C45 C37 CONECT C37 3 C40 C38 C36 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C34 H39 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C39 C35 S32 CONECT S32 4 C34 O33 O32 N31 CONECT O33 1 S32 CONECT O32 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 1 P24 CONECT O26 2 P24 HO26 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H35 1 C35 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HO26 1 O26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 17A 67 HETNAM 17A (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-{(1R)-1-[(BIPHENY HETNAM 2 17A L-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORY HETNAM 3 17A L]PROPANOIC ACID FORMUL 17A C26 H31 N2 O6 P1 S1 RESIDUE 17B 38 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C2 4 C3 O2 C1 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT N5 3 C5 C1 H1N3 CONECT O6 2 C6 H6 CONECT N1 3 C7 H1N1 H1N2 CONECT C7 4 C8 N1 H7C1 H7C2 CONECT C10 4 C9 N2 H101 H102 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT N2 2 C10 C1 CONECT C1 3 C2 N5 N2 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H1N3 1 N5 END HET 17B 38 HETNAM 17B (2Z,3R,4S,5R,6R)-2-[(4-aminobutyl)imino]-6-(hydroxymeth HETNAM 2 17B yl)piperidine-3,4,5-triol FORMUL 17B C10 H21 N3 O4 RESIDUE 17C 30 CONECT OAA 2 CAN HOAA CONECT OAB 2 CAO HOAB CONECT OAC 1 CAN CONECT OAD 1 CAO CONECT CAE 3 CAG CAI HAE CONECT CAF 3 CAH CAJ HAF CONECT CAG 3 CAE CAK HAG CONECT CAH 3 CAF CAL HAH CONECT CAI 3 CAE CAP HAI CONECT CAJ 3 CAF CAQ HAJ CONECT CAK 3 CAG CAR HAK CONECT CAL 3 CAH CAS HAL CONECT NAM 3 CAP CAQ HNAM CONECT CAN 3 OAA OAC CAR CONECT CAO 3 OAB OAD CAS CONECT CAP 3 CAI NAM CAR CONECT CAQ 3 CAJ NAM CAS CONECT CAR 3 CAK CAN CAP CONECT CAS 3 CAL CAO CAQ CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAM 1 NAM END HET 17C 30 HETNAM 17C 2,2'-iminodibenzoic acid FORMUL 17C C14 H11 N1 O4 RESIDUE 17D 28 CONECT OAA 1 CAM CONECT OAB 2 CAM HOAB CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAH HAD CONECT CAE 3 CAC CAI HAE CONECT CAF 3 CAG CAJ HAF CONECT CAG 3 CAF CAK HAG CONECT CAH 3 CAD CAN HAH CONECT CAI 3 CAE CAN HAI CONECT CAJ 3 CAF CAO HAJ CONECT CAK 3 CAG CAP HAK CONECT CAL 4 CAN CAO HAL HALA CONECT CAM 3 OAA OAB CAP CONECT CAN 3 CAH CAI CAL CONECT CAO 3 CAJ CAL CAP CONECT CAP 3 CAK CAM CAO CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET 17D 28 HETNAM 17D 2-benzylbenzoic acid FORMUL 17D C14 H12 O2 RESIDUE 17E 16 CONECT N1 3 C2 C6 H8 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H1 H2 CONECT C5 3 C4 C6 CM5 CONECT C6 3 N1 C5 H4 CONECT CM5 4 C5 H5 H6 H7 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H4 1 C6 CONECT H5 1 CM5 CONECT H6 1 CM5 CONECT H7 1 CM5 CONECT H8 1 N1 END HET 17E 16 HETSYN 17E 4-amino-5-methylpyrimidin-2(1H)-one HETNAM 17E 5-methylcytosine FORMUL 17E C5 H7 N3 O1 RESIDUE 17F 132 CONECT C1 4 C2 O3 H1 H1A CONECT N1 3 C2 HN1 HN1A CONECT O1 1 P1 CONECT P1 4 O1 O2 O3 O6 CONECT C2 4 C1 N1 C3 H2 CONECT O2 2 P1 HO2 CONECT C3 3 C2 O4 O5 CONECT O3 2 C1 P1 CONECT C4 4 C5 O6 H4 H4A CONECT O4 1 C3 CONECT C5 4 C4 C6 O9 H5 CONECT O5 2 C3 HO5 CONECT C6 4 C5 O7 H6 H6A CONECT O6 2 P1 C4 CONECT C7 3 O7 C8 O8 CONECT O7 2 C6 C7 CONECT C8 4 C7 C9 H8 H8A CONECT O8 1 C7 CONECT C9 4 C8 C10 H9 H9A CONECT O9 2 C5 C17 CONECT C10 4 C9 C11 H10 H10A CONECT O10 1 C17 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C1X H12 H12A CONECT C17 3 O9 O10 C18 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C1Y H20 H20A CONECT C1X 4 C12 C2X H29 H30 CONECT C1Y 4 C20 C1Z H31 H32 CONECT C1Z 4 C1Y C31 H33 H34 CONECT C2X 4 C1X C21 H35 H36 CONECT C21 3 C2X C22 H37 CONECT C22 3 C21 C23 H38 CONECT C23 4 C22 C24 H39 H40 CONECT C24 4 C23 C25 H41 H42 CONECT C25 4 C24 C26 H43 H44 CONECT C26 4 C25 C27 H45 H46 CONECT C27 4 C26 C28 H47 H48 CONECT C28 4 C27 C29 H49 H50 CONECT C29 4 C28 C30 H51 H52 CONECT C30 4 C29 H53 H54 H55 CONECT C31 4 C1Z C32 H56 H57 CONECT C32 4 C31 C33 H58 H59 CONECT C33 3 C32 C34 H60 CONECT C34 3 C33 C35 H61 CONECT C35 4 C34 C36 H62 H63 CONECT C36 4 C35 C37 H64 H65 CONECT C37 4 C36 C38 H66 H67 CONECT C38 4 C37 C39 H68 H69 CONECT C39 4 C38 C40 H70 H71 CONECT C40 4 C39 C41 H72 H73 CONECT C41 4 C40 C42 H74 H75 CONECT C42 4 C41 H76 H77 H78 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H29 1 C1X CONECT H30 1 C1X CONECT H31 1 C1Y CONECT H32 1 C1Y CONECT H33 1 C1Z CONECT H34 1 C1Z CONECT H35 1 C2X CONECT H36 1 C2X CONECT H37 1 C21 CONECT H38 1 C22 CONECT H39 1 C23 CONECT H40 1 C23 CONECT H41 1 C24 CONECT H42 1 C24 CONECT H43 1 C25 CONECT H44 1 C25 CONECT H45 1 C26 CONECT H46 1 C26 CONECT H47 1 C27 CONECT H48 1 C27 CONECT H49 1 C28 CONECT H50 1 C28 CONECT H51 1 C29 CONECT H52 1 C29 CONECT H53 1 C30 CONECT H54 1 C30 CONECT H55 1 C30 CONECT H56 1 C31 CONECT H57 1 C31 CONECT H58 1 C32 CONECT H59 1 C32 CONECT H60 1 C33 CONECT H61 1 C34 CONECT H62 1 C35 CONECT H63 1 C35 CONECT H64 1 C36 CONECT H65 1 C36 CONECT H66 1 C37 CONECT H67 1 C37 CONECT H68 1 C38 CONECT H69 1 C38 CONECT H70 1 C39 CONECT H71 1 C39 CONECT H72 1 C40 CONECT H73 1 C40 CONECT H74 1 C41 CONECT H75 1 C41 CONECT H76 1 C42 CONECT H77 1 C42 CONECT H78 1 C42 END HET 17F 132 HETSYN 17F 1,2-Dioleoyl-sn-glycero-3-phospho-L-serine HETNAM 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}ox HETNAM 2 17F y)(hydroxy)phosphoryl]-L-serine FORMUL 17F C42 H78 N1 O10 P1 RESIDUE 17G 47 CONECT O5 1 C27 CONECT C27 3 O5 N8 C32 CONECT N8 3 C27 C19 C23 CONECT C19 3 N8 C21 C20 CONECT C21 3 C19 C18 H1 CONECT C18 3 C21 C15 H2 CONECT C15 3 C18 C16 H3 CONECT C20 3 C19 C16 H4 CONECT C16 3 C15 C20 C24 CONECT C24 4 C16 F3 F2 F1 CONECT F3 1 C24 CONECT F2 1 C24 CONECT F1 1 C24 CONECT C32 3 C27 C31 H5 CONECT C31 3 C32 C26 H6 CONECT C26 3 C31 C34 C23 CONECT C34 3 C26 N9 H7 CONECT N9 2 C34 C29 CONECT C23 3 N8 C26 C25 CONECT C25 3 C23 C30 C29 CONECT C30 3 C25 C33 H8 CONECT C33 3 C30 C36 C37 CONECT C36 3 C33 C35 H9 CONECT C35 3 C36 C29 H10 CONECT C29 3 N9 C25 C35 CONECT C37 3 C33 C39 C38 CONECT C39 3 C37 N10 H11 CONECT C38 3 C37 C40 H12 CONECT C40 3 C38 C41 H13 CONECT C41 3 C40 N10 N43 CONECT N10 2 C39 C41 CONECT N43 3 C41 H14 H15 CONECT H1 1 C21 CONECT H2 1 C18 CONECT H3 1 C15 CONECT H4 1 C20 CONECT H5 1 C32 CONECT H6 1 C31 CONECT H7 1 C34 CONECT H8 1 C30 CONECT H9 1 C36 CONECT H10 1 C35 CONECT H11 1 C39 CONECT H12 1 C38 CONECT H13 1 C40 CONECT H14 1 N43 CONECT H15 1 N43 END HET 17G 47 HETNAM 17G 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]be HETNAM 2 17G nzo[h][1,6]naphthyridin-2(1H)-one FORMUL 17G C24 H15 F3 N4 O1 RESIDUE 17H 51 CONECT C2 4 C1 C3 H21 H22 CONECT C4 3 C3 C5 H4 CONECT C7 4 C6 C8 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C9 3 C11 C8 C10 CONECT C11 3 C9 C12 H11 CONECT C1 4 C2 C10 H11A H12A CONECT C3 3 C2 C4 O3 CONECT C5 3 C4 C6 C10 CONECT C8 4 C7 C9 C14 H8 CONECT C10 3 C9 C1 C5 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O17 CONECT C18 4 C13 C22 H181 H182 CONECT C22 4 C18 H221 H222 H223 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C17 C21 H201 H202 CONECT O3 1 C3 CONECT O17 2 C17 H17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C11 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H17 1 O17 END HET 17H 51 HETNAM 17H 17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN- HETNAM 2 17H 3-ONE FORMUL 17H C21 H28 O2 RESIDUE 17J 44 CONECT C2 3 O1 N10 N1 CONECT O1 1 C2 CONECT N10 3 C2 C15 C11 CONECT C15 4 N10 C14 H2 H3 CONECT C14 4 C15 N13 H4 H5 CONECT N13 3 C14 C12 C16 CONECT C12 4 N13 C11 H6 H7 CONECT C11 4 N10 C12 H8 H9 CONECT C16 3 N13 S20 N17 CONECT S20 2 C16 N19 CONECT N19 2 S20 C18 CONECT C18 3 N19 N17 C21 CONECT N17 2 C16 C18 CONECT C21 3 C18 C26 C22 CONECT C26 3 C21 C25 H10 CONECT C25 3 C26 C24 H11 CONECT C24 3 C25 C23 H12 CONECT C23 3 C24 C22 H13 CONECT C22 3 C21 C23 H14 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C26 CONECT H11 1 C25 CONECT H12 1 C24 CONECT H13 1 C23 CONECT H14 1 C22 CONECT C3 3 N1 C4 C7 CONECT N1 3 C2 C3 H1 CONECT C4 3 C3 C1 H15 CONECT C1 3 C4 C5 H16 CONECT C5 3 C1 N2 H17 CONECT N2 2 C5 C7 CONECT C7 3 C3 N2 H18 CONECT H1 1 N1 CONECT H15 1 C4 CONECT H16 1 C1 CONECT H17 1 C5 CONECT H18 1 C7 END HET 17J 44 HETNAM 17J 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)pipe HETNAM 2 17J razine-1-carboxamide FORMUL 17J C18 H18 N6 O1 S1 RESIDUE 17K 54 CONECT CAN 3 CAJ CAY H1 CONECT CAJ 3 CAN CAI H2 CONECT CAI 3 CAJ CAK H3 CONECT CAK 3 CAI CAO H4 CONECT CAO 3 CAK CAY H5 CONECT CAY 3 CAN CAO CAS CONECT CAS 4 CAY CAX H6 H7 CONECT CAX 3 CAS OAD OAV CONECT OAD 1 CAX CONECT OAV 2 CAX CG1 CONECT CG1 4 OAV CB H8 H9 CONECT CB 4 CG1 SBE CG2 CA CONECT SBE 3 CB OAE OAF CONECT OAE 1 SBE CONECT OAF 2 SBE H11 CONECT CG2 4 CB H12 H13 H14 CONECT CA 4 CB C N H15 CONECT C 3 CA OXT O CONECT OXT 2 C H16 CONECT O 1 C CONECT N 3 CA CBA H17 CONECT CBA 3 N NBD CAZ CONECT NBD 3 CBA CAQ CBB CONECT CAQ 3 NBD CAM H18 CONECT CAM 3 CAQ CAL H19 CONECT CAL 3 CAM CAP H20 CONECT CAP 3 CAL CBB H21 CONECT CBB 3 NBD CAP CAR CONECT CAR 3 CBB CAZ H22 CONECT CAZ 3 CBA CAR CAH CONECT CAH 3 CAZ OAB H23 CONECT OAB 1 CAH CONECT H1 1 CAN CONECT H2 1 CAJ CONECT H3 1 CAI CONECT H4 1 CAK CONECT H5 1 CAO CONECT H6 1 CAS CONECT H7 1 CAS CONECT H8 1 CG1 CONECT H9 1 CG1 CONECT H11 1 OAF CONECT H12 1 CG2 CONECT H13 1 CG2 CONECT H14 1 CG2 CONECT H15 1 CA CONECT H16 1 OXT CONECT H17 1 N CONECT H18 1 CAQ CONECT H19 1 CAM CONECT H20 1 CAL CONECT H21 1 CAP CONECT H22 1 CAR CONECT H23 1 CAH END HET 17K 54 HETSYN 17K penam sulfone SA1-204, open form HETNAM 17K (3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3 HETNAM 2 17K -sulfino-D-valine FORMUL 17K C22 H22 N2 O7 S1 RESIDUE 17L 66 CONECT C1 3 C2 C6 C15 CONECT C2 3 C1 C3 O18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 4 C4 C6 C9 C19 CONECT C6 3 C1 C5 O14 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C10 CONECT C9 3 C5 C8 C13 CONECT C10 3 C8 C11 C21 CONECT C11 3 C10 C12 O35 CONECT C12 3 C11 C13 H12 CONECT C13 3 C9 C12 O20 CONECT O14 1 C6 CONECT C15 3 C1 C16 O17 CONECT C16 4 C15 H16 H16A H16B CONECT O17 1 C15 CONECT O18 2 C2 HO18 CONECT C19 4 C5 H19 H19A H19B CONECT O20 2 C13 HO20 CONECT C21 3 C10 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 O37 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 C25 C29 C34 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C30 C33 H34 CONECT O35 2 C11 C36 CONECT C36 4 O35 H36 H36A H36B CONECT O37 2 C27 C38 CONECT C38 4 O37 C39 H38 H38A CONECT C39 4 C38 H39 H39A H39B CONECT H3 1 C3 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HO20 1 O20 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 END HET 17L 66 HETNAM 17L (9aS)-8-acetyl-N-[(3-ethoxynaphthalen-1-yl)methyl]-1,7- HETNAM 2 17L dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo HETNAM 3 17L [b,d]furan-4-carboxamide FORMUL 17L C30 H27 N1 O8 RESIDUE 17M 43 CONECT CAR 4 CAB HAR1 HAR2 HAR3 CONECT CAB 4 CAR CAP CAD CAA CONECT CAP 4 CAB CAJ HAP1 HAP2 CONECT CAJ 4 CAP CAF HAJ1 HAJ2 CONECT CAF 3 CAJ CAG CAE CONECT CAG 3 CAF CAK CAH CONECT CAK 3 CAG CAN HAK CONECT CAN 3 CAK CAO HAN CONECT CAO 3 CAN OAT CAL CONECT OAT 2 CAO HAT CONECT CAL 3 CAO CAH HAL CONECT CAH 3 CAG CAL CAM CONECT CAM 3 CAH CAI HAM CONECT CAI 3 CAM CAE HAI CONECT CAE 3 CAF CAI CAD CONECT CAD 4 CAB CAE CAQ HAD CONECT CAQ 4 CAD CAC HAQ1 HAQ2 CONECT CAC 4 CAQ CAA HAC1 HAC2 CONECT CAA 4 CAB CAC CAS OAU CONECT CAS 4 CAA HAS1 HAS2 HAS3 CONECT OAU 2 CAA HAU CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAT 1 OAT CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAD 1 CAD CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAU 1 OAU END HET 17M 43 HETNAM 17M 17-METHYL-17-ALPHA-DIHYDROEQUILENIN FORMUL 17M C19 H22 O2 RESIDUE 17N 37 CONECT CAA 4 OAL HAA HAAA HAAB CONECT OAB 1 CAO CONECT OAC 1 CAY CONECT OAD 2 CAO HOAD CONECT OAE 2 CAY HOAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAQ HAG CONECT CAH 3 CAF CAV HAH CONECT CAI 3 CAP CAR HAI CONECT CAJ 3 CAS CAU HAJ CONECT CAK 4 OAM OAN HAK HAKA CONECT OAL 2 CAA CAQ CONECT OAM 2 CAK CAP CONECT OAN 2 CAK CAT CONECT CAO 3 OAB OAD CAR CONECT CAP 3 CAI OAM CAT CONECT CAQ 3 CAG OAL CAU CONECT CAR 3 CAI CAO CAW CONECT CAS 3 CAJ CAW CAY CONECT CAT 3 OAN CAP CAX CONECT CAU 3 CAJ CAQ CAV CONECT CAV 3 CAH CAU CAX CONECT CAW 3 CAR CAS CAX CONECT CAX 3 CAT CAV CAW CONECT CAY 3 OAC OAE CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET 17N 37 HETNAM 17N 8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic HETNAM 2 17N acid FORMUL 17N C18 H12 O7 RESIDUE 17O 31 CONECT OAC 1 CAN CONECT CAN 3 OAC OAB CAP CONECT OAB 2 CAN H1 CONECT CAP 3 CAN NAK CAF CONECT NAK 3 CAP CAE H2 CONECT CAE 3 NAK CAO H3 CONECT CAF 3 CAP SAM H5 CONECT SAM 2 CAF CAS CONECT CAS 4 SAM CAO CAQ H6 CONECT CAO 3 CAE CAS CAD CONECT CAD 3 CAO OAA H8 CONECT OAA 1 CAD CONECT CAQ 3 CAS NAJ CAG CONECT NAJ 2 CAQ NAT CONECT NAT 3 NAJ CAI CAR CONECT CAI 4 NAT SAL H9 H13 CONECT SAL 2 CAI CAH CONECT CAH 4 SAL CAR H10 H11 CONECT CAR 3 NAT CAH CAG CONECT CAG 3 CAQ CAR H12 CONECT H1 1 OAB CONECT H2 1 NAK CONECT H5 1 CAF CONECT H6 1 CAS CONECT H8 1 CAD CONECT H9 1 CAI CONECT H10 1 CAH CONECT H11 1 CAH CONECT H12 1 CAG CONECT H13 1 CAI CONECT H3 1 CAE END HET 17O 31 HETNAM 17O (7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4 HETNAM 2 17O ,7-dihydro-1,4-thiazepine-3-carboxylic acid FORMUL 17O C12 H11 N3 O3 S2 RESIDUE 17P 53 CONECT C 3 C1 C3 C8 CONECT C1 3 C N C11 CONECT N 3 C1 C2 HN CONECT C2 3 N C3 C4 CONECT C3 3 C C2 C7 CONECT C4 3 C2 C5 C12 CONECT C5 3 C4 N6 H5 CONECT N6 2 C5 C7 CONECT C7 3 C3 N6 N13 CONECT C8 3 C C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C21 CONECT C11 3 C1 C10 H11 CONECT C12 3 C4 N20 O CONECT N13 3 C7 C14 HN13 CONECT C14 4 N13 C15 C19 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C14 C18 H19 H19A CONECT N20 3 C12 HN20 HN2A CONECT O 1 C12 CONECT C21 3 C10 C22 C25 CONECT C22 3 C21 N23 H22 CONECT N23 3 C22 N24 C26 CONECT N24 2 N23 C25 CONECT C25 3 C21 N24 H25 CONECT C26 4 N23 H26 H26A H26B CONECT HN 1 N CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET 17P 53 HETNAM 17P 1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyr HETNAM 2 17P ido[4,3-b]indole-4-carboxamide FORMUL 17P C22 H24 N6 O1 RESIDUE 17Q 60 CONECT C15 4 N H151 H152 H153 CONECT N 3 C15 C14 C13 CONECT C14 4 N H141 H142 H143 CONECT C13 4 N C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 O H91C H92C CONECT O 2 C9 C8 CONECT C8 4 O C16 C7 H8 CONECT C16 4 C8 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C1 H191 H192 CONECT C1 4 C19 C2 H11C H12C CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C1 C3 H21C H22C CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H8 1 C8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 END HET 17Q 60 HETNAM 17Q 1.7.6 5-cyclododecyloxy-N,N-dimethyl-pentan-1-amine FORMUL 17Q C19 H39 N1 O1 RESIDUE 17R 51 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 N1 H3 H3A CONECT N1 3 C3 C4 C14 CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 N2 H5 H5A CONECT N2 3 C2 C5 S1 CONECT S1 4 N2 O1 O2 C6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C6 3 S1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N3 CONECT C11 3 C6 C10 H11 CONECT N3 3 C10 C12 N5 CONECT C12 3 N3 N4 H12 CONECT N4 2 C12 C13 CONECT C13 3 N4 N5 H13 CONECT N5 2 N3 C13 CONECT C14 3 N1 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 F4 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 4 C19 F1 F2 F3 CONECT F1 1 C20 CONECT F2 1 C20 CONECT F3 1 C20 CONECT F4 1 C17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 END HET 17R 51 HETSYN 17R (R)-1-(3-(1H-1,2,4-triazol-1-yl)phenylsulfonyl)-4-(4-fl HETSYN 2 17R uoro-2-(trifluoromethyl)phenyl)-2-methylpiperazine HETNAM 17R (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1- HETNAM 2 17R {[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine FORMUL 17R C20 H19 F4 N5 O2 S1 RESIDUE 17S 46 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT O7 2 C12 C15 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O7 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 O7 H15 H15A H15B CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET 17S 46 HETSYN 17S 4-methoxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem HETSYN 2 17S icarbazone HETNAM 17S N-({(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}carb HETNAM 2 17S onothioyl)-beta-D-glucopyranosylamine FORMUL 17S C15 H21 N3 O6 S1 RESIDUE 17T 42 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT CL1 1 C12 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 CL1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 17T 42 HETNAM 17T N-({(2E)-2-[(4-chlorophenyl)methylidene]hydrazino}carbo HETNAM 2 17T nothioyl)-beta-D-glucopyranosylamine FORMUL 17T C14 H18 Cl1 N3 O5 S1 RESIDUE 17U 30 CONECT N3 3 C11 H12 H2 CONECT C11 4 N3 C16 C12 H13 CONECT C16 4 C11 O6 C17 H14 CONECT O6 2 C16 H15 CONECT C17 3 C16 C23 C18 CONECT C23 4 C17 H16 H17 H18 CONECT C18 3 C17 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C15 C14 H23 CONECT C15 4 C13 H24 H25 H26 CONECT C14 4 C13 H27 H28 H29 CONECT H12 1 N3 CONECT H13 1 C11 CONECT H14 1 C16 CONECT H15 1 O6 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C14 CONECT H2 1 N3 END HET 17U 30 HETNAM 17U (3S,4S)-4-amino-2,6-dimethylhept-1-en-3-ol FORMUL 17U C9 H19 N1 O1 RESIDUE 17V 43 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 N4 H4 CONECT C3 4 C2 H5 H6 H7 CONECT N4 3 C2 C5 N8 CONECT C5 3 N4 N6 C9 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H8 CONECT N8 2 N4 C7 CONECT C9 3 C5 C10 S13 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C12 C22 CONECT C12 3 C11 S13 C14 CONECT S13 2 C9 C12 CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H10 CONECT C16 3 C15 C17 H11 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H12 CONECT C19 3 C14 C18 O20 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H13 H14 CONECT C22 4 C11 C21 H15 H16 CONECT C23 3 C17 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 H17 H18 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C7 CONECT H9 1 C10 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C18 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 N25 CONECT H18 1 N25 END HET 17V 43 HETNAM 17V 2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydroth HETNAM 2 17V ieno[3,2-d][1]benzoxepine-8-carboxamide FORMUL 17V C18 H18 N4 O2 S1 RESIDUE 17W 33 CONECT C19 3 C18 C14 H1 CONECT C18 3 C19 C17 H2 CONECT C17 3 C18 C16 H3 CONECT C16 3 C17 C15 H4 CONECT C15 3 C16 C14 H5 CONECT C14 3 C19 C15 O13 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H6 H7 CONECT C11 4 C12 S10 H8 H9 CONECT S10 2 C11 C8 CONECT C8 3 S10 N9 N7 CONECT N9 3 C8 C2 H10 CONECT C2 3 N9 C3 C1 CONECT N7 2 C8 C3 CONECT C3 3 C2 N7 C4 CONECT C4 3 C3 C5 H12 CONECT C5 3 C4 C6 H13 CONECT C6 3 C5 C1 H14 CONECT C1 3 C2 C6 H15 CONECT H1 1 C19 CONECT H2 1 C18 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C15 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 N9 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C1 END HET 17W 33 HETNAM 17W 2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole FORMUL 17W C15 H14 N2 O1 S1 RESIDUE 17X 90 CONECT CAI 3 CAJ CAH H1 CONECT CAJ 3 CAI CAK H2 CONECT CAK 3 CAJ CAL H3 CONECT CAL 3 CAK CAM H4 CONECT CAM 3 CAL CAH H5 CONECT CAH 3 CAI CAM CAG CONECT CAG 4 CAH NAD H6 H7 CONECT NAD 3 CAG CAC CAB CONECT CAC 3 NAD CAF CAV CONECT CAF 3 CAC CAE H8 CONECT CAE 3 CAF CAX H9 CONECT CAX 3 CAE CAW H10 CONECT CAW 3 CAX CAV H11 CONECT CAV 3 CAC CAW NAY CONECT NAY 2 CAV CAB CONECT CAB 3 NAD NAY NAA CONECT NAA 3 CAB CAR CAN CONECT CAR 4 NAA CAQ H12 H13 CONECT CAQ 4 CAR CAP H14 H15 CONECT CAN 4 NAA CAO H16 H17 CONECT CAO 4 CAN CAP H18 H19 CONECT CAP 4 CAQ CAO CAS H20 CONECT CAS 3 CAP OAT OAU CONECT OAT 1 CAS CONECT OAU 2 CAS CBP CONECT CBP 4 OAU CBO H21 H22 CONECT CBO 4 CBP CBQ NBH H23 CONECT CBQ 4 CBO CBR CBU H24 CONECT CBR 4 CBQ CBS H25 H26 CONECT CBS 4 CBR NBV H27 H28 CONECT NBV 3 CBS CBT H29 CONECT CBT 4 NBV CBU H31 H32 CONECT CBU 4 CBQ CBT H33 H34 CONECT NBH 3 CBO CBD CBG CONECT CBD 3 NBH CBE CBC CONECT CBE 3 CBD CAZ H35 CONECT CAZ 3 CBE CBA H36 CONECT CBA 3 CAZ CBB H37 CONECT CBB 3 CBA CBC H38 CONECT CBC 3 CBD CBB NBF CONECT NBF 2 CBC CBG CONECT CBG 3 NBH NBF CBI CONECT CBI 3 CBG CBJ CBN CONECT CBJ 3 CBI CBK H39 CONECT CBK 3 CBJ CBL H40 CONECT CBL 3 CBK CBM H41 CONECT CBM 3 CBL CBN H42 CONECT CBN 3 CBI CBM H43 CONECT H1 1 CAI CONECT H2 1 CAJ CONECT H3 1 CAK CONECT H4 1 CAL CONECT H5 1 CAM CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAF CONECT H9 1 CAE CONECT H10 1 CAX CONECT H11 1 CAW CONECT H12 1 CAR CONECT H13 1 CAR CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 CAP CONECT H21 1 CBP CONECT H22 1 CBP CONECT H23 1 CBO CONECT H24 1 CBQ CONECT H25 1 CBR CONECT H26 1 CBR CONECT H27 1 CBS CONECT H28 1 CBS CONECT H29 1 NBV CONECT H31 1 CBT CONECT H32 1 CBT CONECT H33 1 CBU CONECT H34 1 CBU CONECT H35 1 CBE CONECT H36 1 CAZ CONECT H37 1 CBA CONECT H38 1 CBB CONECT H39 1 CBJ CONECT H40 1 CBK CONECT H41 1 CBL CONECT H42 1 CBM CONECT H43 1 CBN END HET 17X 90 HETNAM 17X (2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(piperidin-4-y HETNAM 2 17X l)ethyl 1-(1-benzyl-1H-benzimidazol-2-yl)piperidine-4-c HETNAM 3 17X arboxylate FORMUL 17X C40 H42 N6 O2 RESIDUE 17Z 23 CONECT C8 3 C13 C9 H1 CONECT C13 3 C8 O20 C12 CONECT O20 2 C13 H2 CONECT C12 3 C13 C17 C11 CONECT C17 3 C12 C16 H3 CONECT C16 3 C17 C15 H4 CONECT C15 3 C16 C14 H5 CONECT C14 3 C15 C11 H6 CONECT C11 3 C12 C14 C10 CONECT C10 3 C11 O19 C9 CONECT O19 2 C10 H7 CONECT C9 3 C8 C10 C18 CONECT C18 4 C9 H8 H9 H10 CONECT H1 1 C8 CONECT H2 1 O20 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 O19 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C18 END HET 17Z 23 HETSYN 17Z Menadione, bound form HETNAM 17Z 2-methylnaphthalene-1,4-diol FORMUL 17Z C11 H10 O2 RESIDUE 180 60 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 N3 H2 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C4 HN1 CONECT C4 3 N1 O3 C5 CONECT O3 1 C4 CONECT C5 3 C4 C6 S2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 S1 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C16 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT N2 3 C14 C15 HN2 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C12 C15 H161 H162 CONECT S1 2 C9 C17 CONECT C17 3 C7 S1 S2 CONECT S2 2 C5 C17 CONECT N3 3 C2 S3 HN3 CONECT S3 4 N3 O4 O5 C18 CONECT O4 1 S3 CONECT O5 1 S3 CONECT C18 3 S3 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N4 H21 CONECT N4 2 C21 C22 CONECT C22 3 C18 N4 H22 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 180 60 HETSYN 180 MERCK L739758 HETNAM 180 2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2- HETNAM 2 180 (PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]- HETNAM 3 180 PROPIONIC ACID FORMUL 180 C22 H26 N4 O5 S3 RESIDUE 181 34 CONECT OAC 2 CAJ HAC CONECT CAJ 4 OAC CAK HAJ1 HAJ2 CONECT CAK 4 CAJ OAN HAK1 HAK2 CONECT OAN 2 CAK CAL CONECT CAL 4 OAN NAT HAL1 HAL2 CONECT NAT 3 CAL CAS CAI CONECT CAS 3 NAT OAB NAM CONECT OAB 1 CAS CONECT NAM 3 CAS CAR HAM CONECT CAR 3 NAM OAA CAQ CONECT OAA 1 CAR CONECT CAI 3 NAT CAQ HAI CONECT CAQ 3 CAR CAI SAO CONECT SAO 2 CAQ CAP CONECT CAP 3 SAO CAH CAG CONECT CAH 3 CAP CAF HAH CONECT CAF 3 CAH CAD HAF CONECT CAD 3 CAF CAE HAD CONECT CAE 3 CAD CAG HAE CONECT CAG 3 CAP CAE HAG CONECT HAC 1 OAC CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM 1 NAM CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG END HET 181 34 HETNAM 181 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2, HETNAM 2 181 4(1H,3H)-DIONE FORMUL 181 C13 H14 N2 O4 S1 RESIDUE 182 34 CONECT OAC 2 CAJ HAC CONECT CAJ 4 OAC CAK HAJ1 HAJ2 CONECT CAK 4 CAJ OAN HAK1 HAK2 CONECT OAN 2 CAK CAL CONECT CAL 4 OAN NAT HAL1 HAL2 CONECT NAT 3 CAL CAS CAI CONECT CAS 3 NAT OAB NAM CONECT OAB 1 CAS CONECT NAM 3 CAS CAR HAM CONECT CAR 3 NAM OAA CAQ CONECT OAA 1 CAR CONECT CAI 3 NAT CAQ HAI CONECT CAQ 3 CAR CAI SE CONECT SE 2 CAQ CAP CONECT CAP 3 SE CAH CAG CONECT CAH 3 CAP CAF HAH CONECT CAF 3 CAH CAD HAF CONECT CAD 3 CAF CAE HAD CONECT CAE 3 CAD CAG HAE CONECT CAG 3 CAP CAE HAG CONECT HAC 1 OAC CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM 1 NAM CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG END HET 182 34 HETNAM 182 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLSELANYL)PYRIMIDINE HETNAM 2 182 -2,4(1H,3H)-DIONE FORMUL 182 C13 H14 N2 O4 Se1 RESIDUE 183 50 CONECT OAC 2 CAN HAC CONECT CAN 4 OAC CAO HAN1 HAN2 CONECT CAO 4 CAN OAT HAO1 HAO2 CONECT OAT 2 CAO CAR CONECT CAR 4 OAT NBC HAR1 HAR2 CONECT NBC 3 CAR CBB CAY CONECT CBB 3 NBC OAB NAS CONECT OAB 1 CBB CONECT NAS 3 CBB CBA HAS CONECT CBA 3 NAS OAA CAZ CONECT OAA 1 CBA CONECT CAY 3 NBC CAZ HAY CONECT CAZ 3 CBA CAY CAQ CONECT CAQ 4 CAZ CAW HAQ1 HAQ2 CONECT CAW 3 CAQ CAK CAM CONECT CAK 3 CAW CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAX HAL CONECT CAM 3 CAW CAX HAM CONECT CAX 3 CAL CAM OAU CONECT OAU 2 CAX CAP CONECT CAP 4 OAU CAV HAP1 HAP2 CONECT CAV 3 CAP CAJ CAI CONECT CAJ 3 CAV CAG HAJ CONECT CAG 3 CAJ CAE HAG CONECT CAE 3 CAG CAF HAE CONECT CAF 3 CAE CAI HAF CONECT CAI 3 CAV CAF HAI CONECT HAC 1 OAC CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS 1 NAS CONECT HAY 1 CAY CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAI 1 CAI END HET 183 50 HETNAM 183 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRI HETNAM 2 183 MIDINE-2,4(1H,3H)-DIONE FORMUL 183 C21 H22 N2 O5 RESIDUE 184 57 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C11 C9 CONECT C11 3 C2 C10 H11 CONECT C15 3 C16 C20 C14 CONECT C16 4 C15 C17 C23 C24 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C25 C26 CONECT C20 3 C15 C19 C21 CONECT C23 4 C16 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT C25 4 C19 H251 H252 H253 CONECT C26 4 C19 H261 H262 H263 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C13 3 C14 C22 C12 CONECT C14 3 C15 C13 H14 CONECT C21 3 C20 C22 H21 CONECT C22 3 C13 C21 H22 CONECT C12 4 C7 C13 O3 H12 CONECT O3 2 C12 HO3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H12 1 C12 CONECT HO3 1 O3 END HET 184 57 HETSYN 184 BMS184394 HETNAM 184 6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH HETNAM 2 184 TALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID FORMUL 184 C26 H28 O3 RESIDUE 185 45 CONECT C1 3 O17 C2 C6 CONECT O17 2 C1 C13 CONECT C2 3 C1 C2' C3 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C4' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C6' CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C13 3 O17 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N5 N16 CONECT N5 3 C11 C21 HN5 CONECT N16 2 C11 C15 CONECT C15 3 N16 C18 C14 CONECT C18 4 C15 O18 H181 H182 CONECT C14 3 C13 C15 BR CONECT C21 3 N5 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 2 C24 N27 CONECT N27 1 C27 CONECT C4' 2 C4 N4' CONECT N4' 1 C4' CONECT O18 2 C18 H18 CONECT BR 1 C14 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HN5 1 N5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H18 1 O18 END HET 185 45 HETNAM 185 (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOME HETNAM 2 185 THYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL FORMUL 185 C21 H16 Br1 N5 O2 RESIDUE 186 54 CONECT O34 1 C18 CONECT C18 3 O34 O26 N17 CONECT O26 2 C18 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 3 C27 C33 C29 CONECT C33 3 C28 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C28 C30 H29 CONECT N17 3 C18 C13 H17 CONECT C13 4 N17 C16 C12 H13 CONECT C16 4 C13 C20 H161 H162 CONECT C20 3 C16 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 H21 CONECT C12 3 C13 O19 N11 CONECT O19 1 C12 CONECT N11 3 C12 C8 H11 CONECT C8 4 N11 C14 C7 H8 CONECT C14 4 C8 H141 H142 H143 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 O10 C4 CONECT O10 1 C5 CONECT C4 3 C5 O9 H4 CONECT O9 1 C4 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H17 1 N17 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H11 1 N11 CONECT H8 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 END HET 186 54 HETNAM 186 [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-E HETNAM 2 186 THYL]-CARBAMIC ACID BENZYL ESTER FORMUL 186 C23 H24 N2 O5 RESIDUE 187 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C20 CONECT C20 3 C6 N3 N4 CONECT N3 2 C20 HN3 CONECT N4 3 C20 HN41 HN42 CONECT N1 3 C4 N6 C13 CONECT N6 2 N1 C10 CONECT N5 3 C7 C8 HN5 CONECT C7 3 N5 C44 C22 CONECT C44 3 C7 C14 F4 CONECT C14 3 C44 C16 H14 CONECT C16 3 C14 N7 C18 CONECT N7 3 C16 C9 C15 CONECT C18 3 C16 C22 H18 CONECT C22 3 C7 C18 H22 CONECT C9 3 N7 C23 C27 CONECT C15 3 N7 N2 H15 CONECT C23 3 C9 N2 C17 CONECT N2 2 C15 C23 CONECT C13 3 N1 C12 C8 CONECT C12 3 C13 C10 H12 CONECT C8 3 N5 C13 O3 CONECT C10 3 N6 C12 C11 CONECT O3 1 C8 CONECT C11 4 C10 F1 F3 F2 CONECT F1 1 C11 CONECT F3 1 C11 CONECT F2 1 C11 CONECT C17 3 C23 C21 H17 CONECT C21 3 C17 C25 H21 CONECT C25 3 C21 C27 H25 CONECT C27 3 C9 C25 H27 CONECT F4 1 C44 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H27 1 C27 END HET 187 54 HETNAM 187 1-{3-[AMINO(IMINO)METHYL]PHENYL}-N-[4-(1H-BENZIMIDAZOL- HETNAM 2 187 1-YL)-2-FLUOROPHENYL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5 HETNAM 3 187 -CARBOXAMIDE FORMUL 187 C25 H17 F4 N7 O1 RESIDUE 188 36 CONECT S1 2 C12 C13 CONECT S2 2 C15 C16 CONECT O1 2 C1 FE3 CONECT N1 3 C12 C14 FE3 CONECT N2 4 C15 C17 C18 FE3 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C12 CONECT C12 3 S1 N1 C6 CONECT C13 4 S1 C14 H131 H132 CONECT C14 4 N1 C13 C15 H14 CONECT C15 4 S2 N2 C14 H15 CONECT C16 4 S2 C17 H161 H162 CONECT C17 4 N2 C16 C19 H17 CONECT C18 4 N2 H181 H182 H183 CONECT C19 3 C17 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 FE3 CONECT FE3 4 O1 N1 N2 O21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 188 36 HETNAM 188 PYOCHELIN FE(III) FORMUL 188 C14 H14 Fe1 N2 O3 S2 RESIDUE 189 84 CONECT C1 3 C6 C2 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 S10 C3 CONECT S10 4 C4 O15 O14 N13 CONECT O15 1 S10 CONECT O14 1 S10 CONECT N13 3 S10 C20 C19 CONECT C20 4 N13 C21 H201 H202 CONECT C21 4 C20 C25 C22 H21 CONECT C25 4 C21 C26 C24 H25 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C35 C28 CONECT C35 3 N27 O46 C36 CONECT O46 1 C35 CONECT C36 4 C35 O37 H361 H362 CONECT O37 2 C36 C38 CONECT C38 3 O37 C43 C39 CONECT C43 3 C38 C45 C42 CONECT C45 4 C43 H451 H452 H453 CONECT C42 3 C43 C41 H42 CONECT C41 3 C42 C40 H41 CONECT C40 3 C41 C39 H40 CONECT C39 3 C38 C40 C44 CONECT C44 4 C39 H441 H442 H443 CONECT C24 4 C25 N23 H241 H242 CONECT N23 3 C24 C22 H23 CONECT C22 4 C21 N23 H221 H222 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C16 4 C17 H161 H162 H163 CONECT C17 4 C16 C19 C18 H17 CONECT C19 4 N13 C17 H191 H192 CONECT C18 4 C17 H181 H182 H183 CONECT C28 4 N27 C29 H281 H282 CONECT C29 3 C28 C34 C30 CONECT C34 3 C29 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C29 C31 H30 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 N23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 END HET 189 84 HETNAM 189 N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUT HETNAM 2 189 YL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]A HETNAM 3 189 CETAMIDE FORMUL 189 C33 H43 N3 O4 S1 RESIDUE 18A 43 CONECT C2 4 C3 C1 H1 H2 CONECT C3 3 C2 O4 N5 CONECT C4 3 C5 C13 C17 CONECT O4 1 C3 CONECT C5 3 C4 C14 H3 CONECT C6 3 C7 N5 C11 CONECT C7 3 C6 C8 H4 CONECT C1 4 C2 H5 H6 H7 CONECT C8 3 C7 C9 H8 CONECT N5 3 C3 C6 H9 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C9 C13 H12 CONECT C13 3 C4 C12 H13 CONECT C14 3 C5 C15 C21 CONECT C15 3 C14 C16 O18 CONECT C16 3 C15 C17 C19 CONECT C17 3 C4 C16 H14 CONECT O18 2 C15 H15 CONECT C19 4 C16 H16 H17 H18 CONECT C21 4 C14 H19 H20 H21 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C8 CONECT H9 1 N5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C17 CONECT H15 1 O18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C21 END HET 18A 43 HETSYN 18A (E)-N-(4-(4-hydroxy-3,5-dimethylstyryl)phenyl)propionam HETSYN 2 18A ide, bound form HETNAM 18A N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pheny HETNAM 2 18A l}propanamide FORMUL 18A C19 H21 N1 O2 RESIDUE 18B 79 CONECT NA 3 C1A C4A HNA CONECT NB 3 C1B C4B HNB CONECT OB 1 C4B CONECT NC 3 C1C C4C HNC CONECT OC 1 C1C CONECT ND 2 C1D C4D CONECT C1A 3 NA C2A CHA CONECT O1A 2 CGA HO1A CONECT C1B 3 NB C2B CHB CONECT C1C 3 NC OC C2C CONECT C1D 3 ND C2D CHD CONECT O1D 1 CGD CONECT C2A 3 C1A C3A CAA CONECT O2A 1 CGA CONECT C2B 3 C1B C3B CMB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT O2D 2 CGD HO2D CONECT C3A 3 C2A C4A CMA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 3 NB OB C3B CONECT C4C 3 NC C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 4 C3B CBB HAB HABA CONECT CAC 3 C3C CBC HAC CONECT CAD 4 C3D CBD HAD HADA CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 4 CAB HBB HBBA HBBB CONECT CBC 3 CAC HBC HBCA CONECT CBD 4 CAD CGD HBD HBDA CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C4A HHB CONECT CHD 3 C1D C4C HHD CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT HNA 1 NA CONECT HNB 1 NB CONECT HNC 1 NC CONECT HO1A 1 O1A CONECT HO2D 1 O2D CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD END HET 18B 79 HETSYN 18B 181,182-dihydrobiliverdin HETNAM 18B 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methy HETNAM 2 18B l-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylid HETNAM 3 18B ene]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxo-pyrrol-2-yli HETNAM 4 18B dene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid FORMUL 18B C33 H36 N4 O6 RESIDUE 18C 111 CONECT O19 1 C19 CONECT C19 3 O19 N2 C20 CONECT N2 3 C19 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O3 2 C3 HO3 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 18C 111 HETSYN 18C C18-CERAMIDE, N-STEAROYL-D-ERYTHRO-SPHINGOSINE, (2S,3R, HETSYN 2 18C 4E)-2-STEAROYLAMINOOCTADEC-4-ENE-1,3-DIOL, (2S,3R,4E)-2 HETSYN 3 18C -STEAROYLAMINO-1,3-OCTADEC-4-ENEDIOL HETNAM 18C N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)STEARAMIDE FORMUL 18C C36 H71 N1 O3 RESIDUE 18D 43 CONECT C1 3 C2 O1 O3 CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91C H92C CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 C22 H111 H112 CONECT N5 3 C5 C10 HD CONECT O1 2 C1 H1 CONECT O3 1 C1 CONECT O2 2 C2 H2 CONECT O4 2 C4 HA CONECT O6 2 C2 C6 CONECT O7 2 C7 HB CONECT O8 2 C8 HC CONECT O9 2 C9 H9 CONECT C22 4 C11 H221 H222 H223 CONECT O10 1 C10 CONECT H2 1 O2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HB 1 O7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HC 1 O8 CONECT H9 1 O9 CONECT HD 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H1 1 O1 END HET 18D 43 HETNAM 18D 3,5-DIDEOXY-5-(PROPANOYLAMINO)-D-GLYCERO-ALPHA-D-GALACT HETNAM 2 18D O-NON-2-ULOPYRANOSONIC ACID FORMUL 18D C12 H21 N1 O9 RESIDUE 18E 31 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 N11 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N11 3 C7 C12 HN11 CONECT C12 3 N11 C13 C14 CONECT C13 3 C8 C12 C18 CONECT C14 3 C12 C15 C16 CONECT C15 4 C14 H15 H15A H15B CONECT C16 3 C14 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 CL18 CONECT CL18 1 C18 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT HN11 1 N11 END HET 18E 31 HETNAM 18E 7-chloro-10-methyl-11H-benzo[g]pyrido[4,3-b]indol-3-ol FORMUL 18E C16 H11 Cl1 N2 O1 RESIDUE 18F 38 CONECT CAR 3 CAS CAQ H1 CONECT CAS 3 CAR CAT H2 CONECT CAT 3 CAS CAU H3 CONECT CAU 3 CAT CAV H4 CONECT CAV 3 CAU CAQ H5 CONECT CAQ 3 CAR CAV CAP CONECT CAP 4 CAQ NAE H6 H7 CONECT NAE 3 CAP CAD CAA CONECT CAD 3 NAE CAI CAC CONECT CAI 3 CAD CAH H8 CONECT CAH 3 CAI CAG H9 CONECT CAG 3 CAH CAF H10 CONECT CAF 3 CAG CAC H11 CONECT CAC 3 CAD CAF NAB CONECT NAB 2 CAC CAA CONECT CAA 3 NAE NAB CAJ CONECT CAJ 3 CAA CAK CAO CONECT CAK 3 CAJ CAL H12 CONECT CAL 3 CAK CAM H13 CONECT CAM 3 CAL CAN H14 CONECT CAN 3 CAM CAO H15 CONECT CAO 3 CAJ CAN H16 CONECT H1 1 CAR CONECT H2 1 CAS CONECT H3 1 CAT CONECT H4 1 CAU CONECT H5 1 CAV CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAI CONECT H9 1 CAH CONECT H10 1 CAG CONECT H11 1 CAF CONECT H12 1 CAK CONECT H13 1 CAL CONECT H14 1 CAM CONECT H15 1 CAN CONECT H16 1 CAO END HET 18F 38 HETNAM 18F 1-benzyl-2-phenyl-1H-benzimidazole FORMUL 18F C20 H16 N2 RESIDUE 18G 53 CONECT N2 3 C14 H1 H2 CONECT C14 3 N2 N1 N3 CONECT N1 2 C14 C13 CONECT C13 3 N1 N C12 CONECT N 3 C13 H3 H4 CONECT N3 2 C14 C15 CONECT C15 3 N3 C16 C12 CONECT C16 4 C15 H5 H6 H7 CONECT C12 3 C13 C15 C11 CONECT C11 2 C12 C10 CONECT C10 2 C11 C8 CONECT C8 4 C10 C9 C7 H8 CONECT C9 4 C8 H9 H10 H11 CONECT C7 3 C8 C1 C6 CONECT C1 3 C7 O C2 CONECT O 2 C1 C CONECT C 4 O H12 H13 H14 CONECT C6 3 C7 C4 H15 CONECT C4 3 C6 O1 C3 CONECT O1 2 C4 C5 CONECT C5 4 O1 H16 H17 H18 CONECT C3 3 C4 C2 C17 CONECT C2 3 C1 C3 H19 CONECT C17 3 C3 C22 C18 CONECT C22 3 C17 C21 H20 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H22 CONECT C19 3 C20 C18 H23 CONECT C18 3 C17 C19 H24 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N CONECT H4 1 N CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C CONECT H13 1 C CONECT H14 1 C CONECT H15 1 C6 CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 C5 CONECT H19 1 C2 CONECT H20 1 C22 CONECT H21 1 C21 CONECT H22 1 C20 CONECT H23 1 C19 CONECT H24 1 C18 END HET 18G 53 HETSYN 18G 5-[(3S)-3-(2,5-dimethoxybiphenyl-4-yl)but-1-yn-1-yl]-6- HETSYN 2 18G methylpyrimidine-2,4-diamine HETNAM 18G 5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-met HETNAM 2 18G hylpyrimidine-2,4-diamine FORMUL 18G C23 H24 N4 O2 RESIDUE 18H 49 CONECT CAB 4 C6 H1 H2 H3 CONECT C6 3 CAB N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 NAD N3 CONECT NAD 3 C2 H4 H5 CONECT N3 2 C2 C4 CONECT C4 3 N3 NAE C5 CONECT NAE 3 C4 H6 H7 CONECT C5 3 C6 C4 CAF CONECT CAF 2 C5 CAG CONECT CAG 2 CAF CBA CONECT CBA 4 CAG CAC CAZ H8 CONECT CAC 4 CBA H9 H10 H11 CONECT CAZ 3 CBA CAY CAN CONECT CAY 3 CAZ CAO OAR CONECT CAO 3 CAY CAW H12 CONECT OAR 2 CAY CAA CONECT CAA 4 OAR H13 H14 H15 CONECT CAN 3 CAZ CAM H16 CONECT CAM 3 CAN CAW H17 CONECT CAW 3 CAO CAM CAV CONECT CAV 3 CAW CAK CAL CONECT CAK 3 CAV CAI H18 CONECT CAI 3 CAK CAH H19 CONECT CAH 3 CAI CAJ H20 CONECT CAJ 3 CAH CAL H21 CONECT CAL 3 CAV CAJ H22 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 NAD CONECT H5 1 NAD CONECT H6 1 NAE CONECT H7 1 NAE CONECT H8 1 CBA CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 CAC CONECT H12 1 CAO CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAN CONECT H17 1 CAM CONECT H18 1 CAK CONECT H19 1 CAI CONECT H20 1 CAH CONECT H21 1 CAJ CONECT H22 1 CAL END HET 18H 49 HETSYN 18H 5-[(3S)-3-(3-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-meth HETSYN 2 18H ylpyrimidine-2,4-diamine HETNAM 18H 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylp HETNAM 2 18H yrimidine-2,4-diamine FORMUL 18H C22 H22 N4 O1 RESIDUE 18I 59 CONECT C1 3 C2 C5 H1 CONECT F1 1 C17 CONECT N1 2 C2 C3 CONECT O1 1 C8 CONECT C2 3 C1 N1 H2 CONECT F2 1 C20 CONECT N2 3 C5 C6 HN2 CONECT O2 1 C6 CONECT C3 3 N1 C4 H3 CONECT N3 3 C7 C8 HN3 CONECT C4 3 C3 C5 H4 CONECT N4 3 C23 C24 HN4 CONECT C5 3 C1 N2 C4 CONECT C6 3 N2 O2 C7 CONECT C7 4 N3 C6 C21 H7 CONECT C8 3 O1 N3 C9 CONECT C9 3 C8 C10 C20 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C19 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 F1 C16 C18 CONECT C18 3 C13 C17 H18 CONECT C19 3 C12 C20 H19 CONECT C20 3 F2 C9 C19 CONECT C21 4 C7 C22 H21 H21A CONECT C22 3 C21 C23 C29 CONECT C23 3 N4 C22 H23 CONECT C24 3 N4 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C22 C24 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 18I 59 HETNAM 18I 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridi HETNAM 2 18I n-4-ylamino)propan-2-yl]biphenyl-4-carboxamide FORMUL 18I C29 H22 F2 N4 O2 RESIDUE 18J 44 CONECT C2 3 C3 C7 O1 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H1 CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 C7 H2 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 H3 H4 H5 CONECT C25 4 C24 H6 H7 H8 CONECT C24 4 C25 S21 H9 H10 CONECT S21 4 C24 O23 O22 N20 CONECT O23 1 S21 CONECT O22 1 S21 CONECT N20 3 S21 C17 H11 CONECT C17 3 N20 C18 C16 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C14 H13 CONECT C14 3 C19 C15 C12 CONECT C15 3 C14 C16 H14 CONECT C16 3 C17 C15 H15 CONECT C12 3 C14 C11 H16 CONECT C11 3 C5 C12 H17 CONECT O1 2 C2 H18 CONECT C10 4 C3 H19 H20 H21 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C25 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 N20 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C12 CONECT H17 1 C11 CONECT H18 1 O1 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C10 END HET 18J 44 HETSYN 18J (E)-N-(4-(4-HYDROXY-3,5-DIMETHYLSTYRYL)ETHANESULFONAMID HETSYN 2 18J E, bound form HETNAM 18J N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pheny HETNAM 2 18J l}ethanesulfonamide FORMUL 18J C18 H21 N1 O3 S1 RESIDUE 18K 41 CONECT S 2 C3 C4 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C2 C3 CONECT C2 3 C1 N1 C4 CONECT N2 3 C3 HN2 HN2A CONECT C3 3 S N1 N2 CONECT N3 2 C7 C8 CONECT C4 3 S C2 C5 CONECT N4 3 C8 C9 HN4 CONECT C5 3 C4 C6 N6 CONECT N5 3 C12 C13 C14 CONECT C6 3 C5 C7 H6 CONECT N6 2 C5 C8 CONECT C7 3 N3 C6 H7 CONECT C8 3 N3 N4 N6 CONECT C9 3 N4 C10 C16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N5 C11 C15 CONECT C13 4 N5 H13 H13A H13B CONECT C14 4 N5 H14 H14A H14B CONECT C15 3 C12 C16 H15 CONECT C16 3 C9 C15 H16 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET 18K 41 HETNAM 18K N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl HETNAM 2 18K ]-N,N-dimethylbenzene-1,4-diamine FORMUL 18K C16 H18 N6 S1 RESIDUE 18L 68 CONECT C1 4 C2 O4 H1 H1A CONECT O1 2 P1 HO1 CONECT P1 4 O1 O2 O3 O4 CONECT C2 4 C1 C3 O5 H2 CONECT O2 1 P1 CONECT C3 4 C2 O6 H3 H3A CONECT O3 2 P1 HO3 CONECT C4 3 C5 O6 O7 CONECT O4 2 C1 P1 CONECT C5 4 C4 C6 H5 H5A CONECT O5 2 C2 HO5 CONECT C6 4 C5 C7 H6 H6A CONECT O6 2 C3 C4 CONECT C7 4 C6 C8 H7 H7A CONECT O7 1 C4 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 H21 H21A H21B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 18L 68 HETSYN 18L D (+)-sn-1-O-linoleoyl-glyceryl-3-phosphate HETNAM 18L (2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z,12Z)-octadeca HETNAM 2 18L -9,12-dienoate FORMUL 18L C21 H39 O7 P1 RESIDUE 18M 46 CONECT P 4 O5' OP1 OP2 OP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CM2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N9 C5 N3 CONECT P1 4 O3' O11 O12 O13 CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O13 2 P1 HO13 CONECT CM2 4 O2' HM2 HM2A HM2B CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HO11 1 O11 CONECT HO13 1 O13 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 END HET 18M 46 HETNAM 18M 2'-O-methylguanosine 3',5'-bis(dihydrogen phosphate) FORMUL 18M C11 H17 N5 O11 P2 RESIDUE 18N 22 CONECT CAO 3 CAM CAL CAN CONECT CAM 3 CAO CAG CAJ CONECT CAG 3 CAM CAC HAG CONECT CAC 3 CAG CAE HAC CONECT CAE 3 CAC CAL HAE CONECT CAL 3 CAO CAE CAF CONECT CAF 3 CAL CAD HAF CONECT CAD 3 CAF CAH HAD CONECT CAH 3 CAD CAN HAH CONECT CAN 3 CAO CAH CAK CONECT CAK 3 CAN OAB NAI CONECT OAB 1 CAK CONECT NAI 3 CAK CAJ HNAI CONECT CAJ 3 CAM NAI OAA CONECT OAA 1 CAJ CONECT HAG 1 CAG CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HNAI 1 NAI END HET 18N 22 HETSYN 18N 1,8-NAPHTHALIMIDE HETNAM 18N 1H-benzo[de]isoquinoline-1,3(2H)-dione FORMUL 18N C12 H7 N1 O2 RESIDUE 18O 44 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT N4 3 O7 O8 C12 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT O7 1 N4 CONECT C8 3 N3 C9 H8 CONECT O8 1 N4 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N4 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 18O 44 HETSYN 18O 4-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic HETSYN 2 18O arbazone HETNAM 18O N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbon HETNAM 2 18O othioyl)-beta-D-glucopyranosylamine FORMUL 18O C14 H18 N4 O7 S1 RESIDUE 18P 44 CONECT C 3 N C17 H CONECT N 2 C C14 CONECT O 1 C13 CONECT CL 1 C17 CONECT C01 4 N01 H01 H01A H01B CONECT N01 3 C01 C02 C06 CONECT O01 1 C06 CONECT C02 4 N01 C03 H02 H02A CONECT N02 3 C03 HN02 HN0A CONECT C03 3 C02 N02 N03 CONECT N03 2 C03 C04 CONECT C04 4 N03 C05 C06 C07 CONECT N04 3 C11 C13 HN04 CONECT C05 4 C04 H05 H05A H05B CONECT C06 3 N01 O01 C04 CONECT C07 3 C04 C08 C12 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 N04 C10 C12 CONECT C12 3 C07 C11 H12 CONECT C13 3 O N04 C14 CONECT C14 3 N C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C CL C16 CONECT H 1 C CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT HN04 1 N04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H05B 1 C05 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 END HET 18P 44 HETNAM 18P N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydr HETNAM 2 18P opyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide FORMUL 18P C18 H18 Cl1 N5 O2 RESIDUE 18Q 47 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C21 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C21 3 C5 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 S26 C29 CONECT S26 2 C25 C27 CONECT C27 3 S26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C25 C28 H29 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 END HET 18Q 47 HETNAM 18Q 2'-deoxy-5-[(thiophen-2-ylmethyl)carbamoyl]uridine 5'-( HETNAM 2 18Q dihydrogen phosphate) FORMUL 18Q C15 H18 N3 O9 P1 S1 RESIDUE 18R 72 CONECT C1 3 N1 O1 C15 CONECT N1 3 C1 C25 H1 CONECT O1 1 C1 CONECT N2 3 C2 C6 C7 CONECT C2 3 N2 O2 C19 CONECT O2 1 C2 CONECT C3 4 C4 C7 N5 H2 CONECT C4 4 C3 C5 H3 H4 CONECT C5 4 C4 C6 H5 H6 CONECT C6 4 N2 C5 H7 H8 CONECT C7 4 N2 C3 H9 H10 CONECT N3 2 C8 C9 CONECT C8 3 N3 N4 H11 CONECT N4 2 C8 C12 CONECT C9 3 N3 C11 N7 CONECT N5 3 C3 N6 C12 CONECT N6 2 N5 C10 CONECT C10 3 N6 C11 C13 CONECT C11 3 C9 C10 C12 CONECT C12 3 N4 N5 C11 CONECT N7 3 C9 H12 H13 CONECT C13 3 C10 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C1 C14 C16 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 C18 H16 CONECT C18 3 C13 C17 H17 CONECT C19 3 C2 C20 H18 CONECT C20 3 C19 H19 H20 CONECT C21 3 C22 C23 C24 CONECT C22 3 C21 C25 H21 CONECT C23 3 C21 C26 H22 CONECT C24 4 C21 C27 C28 C29 CONECT C25 3 N1 C22 C30 CONECT C26 3 C23 C30 H23 CONECT C27 4 C24 H24 H25 H26 CONECT C28 4 C24 H27 H28 H29 CONECT C29 4 C24 H30 H31 H32 CONECT C30 3 C25 C26 H33 CONECT H1 1 N1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 N7 CONECT H13 1 N7 CONECT H14 1 C14 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C28 CONECT H28 1 C28 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 C29 CONECT H32 1 C29 CONECT H33 1 C30 END HET 18R 72 HETNAM 18R 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazol HETNAM 2 18R o[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide FORMUL 18R C30 H33 N7 O2 RESIDUE 18S 45 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 C12 H15 H15A H15B CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET 18S 45 HETSYN 18S 4-methylbenzaldehyde-4-(beta-D-glucopyranosyl) thiosemi HETSYN 2 18S carbazone HETNAM 18S N-({(2E)-2-[(4-methylphenyl)methylidene]hydrazino}carbo HETNAM 2 18S nothioyl)-beta-D-glucopyranosylamine FORMUL 18S C15 H21 N3 O5 S1 RESIDUE 18T 61 CONECT C2 4 C3 O2 C1 H1 CONECT C3 4 C2 O3 C4 H2 CONECT C5 4 C6 C4 O5 H3 CONECT C6 4 C5 H4 H5 H6 CONECT O1 2 P2 C1 CONECT O2 2 C2 H7 CONECT O41 1 C41 CONECT C41 3 O41 C51 N31 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 H8 H9 H10 CONECT C61 3 C51 N11 H11 CONECT N31 3 C41 C21 H12 CONECT C21 3 N31 O21 N11 CONECT O21 1 C21 CONECT N11 3 C61 C21 C1, CONECT C1, 4 N11 O4, C2, H13 CONECT O4, 2 C1, C4, CONECT C2, 4 C1, C3, H14 H15 CONECT C3, 4 C2, O3, C4, H16 CONECT O3, 2 C3, H17 CONECT C4, 4 O4, C3, C5, H18 CONECT C5, 4 C4, O5, H19 H20 CONECT O5, 2 C5, P CONECT P 4 O5, O1P O2P OPP CONECT O1P 2 P H21 CONECT O2P 1 P CONECT OPP 2 P P2 CONECT P2 4 O1 OPP O3P O4P CONECT O3P 2 P2 H22 CONECT O4P 1 P2 CONECT C1 4 C2 O1 O5 H23 CONECT O3 2 C3 H24 CONECT C4 4 C3 C5 O4 H25 CONECT O4 2 C4 H26 CONECT O5 2 C5 C1 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 O2 CONECT H8 1 C5A CONECT H9 1 C5A CONECT H10 1 C5A CONECT H11 1 C61 CONECT H12 1 N31 CONECT H13 1 C1, CONECT H14 1 C2, CONECT H15 1 C2, CONECT H16 1 C3, CONECT H17 1 O3, CONECT H18 1 C4, CONECT H19 1 C5, CONECT H20 1 C5, CONECT H21 1 O1P CONECT H22 1 O3P CONECT H23 1 C1 CONECT H24 1 O3 CONECT H25 1 C4 CONECT H26 1 O4 END HET 18T 61 HETSYN 18T dTDP-6-deoxy-d-allose HETNAM 18T [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydro HETNAM 2 18T pyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,3R,4 HETNAM 3 18T S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2 HETNAM 4 18T -yl dihydrogen diphosphate FORMUL 18T C16 H26 N2 O15 P2 RESIDUE 18U 33 CONECT C4 3 C6 C3 H1 CONECT C6 3 C4 C8 H2 CONECT C8 3 C6 C9 C7 CONECT C9 3 C8 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 H3 CONECT C7 3 C8 C5 H4 CONECT C5 3 C7 C3 H5 CONECT C3 3 C4 C5 C2 CONECT C2 4 C3 N1 H6 H7 CONECT N1 3 C2 S13 H8 CONECT S13 4 N1 O16 O17 C15 CONECT O16 1 S13 CONECT O17 1 S13 CONECT C15 3 S13 C19 C18 CONECT C19 3 C15 C22 H9 CONECT C22 3 C19 S20 H10 CONECT S20 2 C22 C18 CONECT C18 3 C15 S20 C21 CONECT C21 3 C18 O24 O23 CONECT O24 2 C21 H11 CONECT O23 1 C21 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 O11 CONECT H4 1 C7 CONECT H5 1 C5 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 N1 CONECT H9 1 C19 CONECT H10 1 C22 CONECT H11 1 O24 END HET 18U 33 HETNAM 18U 3-[(4-carboxybenzyl)sulfamoyl]thiophene-2-carboxylic ac HETNAM 2 18U id FORMUL 18U C13 H11 N1 O6 S2 RESIDUE 18V 54 CONECT FAE 1 CAK CONECT CAK 4 FAE CAL H1 H2 CONECT CAL 4 CAK OAS H3 H4 CONECT OAS 2 CAL CBA CONECT CBA 3 OAS CAI CAZ CONECT CAI 3 CBA CAX H5 CONECT CAZ 3 CBA OAR CAG CONECT OAR 2 CAZ CAB CONECT CAB 4 OAR H6 H7 H8 CONECT CAG 3 CAZ CAF H9 CONECT CAF 3 CAG CAX H10 CONECT CAX 3 CAI CAF CBD CONECT CBD 3 CAX NAQ SAU CONECT NAQ 2 CBD CBB CONECT SAU 2 CBD CBC CONECT CBC 3 SAU CAM CBB CONECT CAM 4 CBC CAJ H11 H12 CONECT CAJ 4 CAM CAA H13 H14 CONECT CAA 4 CAJ H15 H16 H17 CONECT CBB 3 NAQ CBC CAN CONECT CAN 4 CBB SAT H18 H19 CONECT SAT 2 CAN C2 CONECT C2 3 SAT N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 H20 H21 CONECT C5 3 C6 C4 H22 CONECT C4 3 N3 C5 NAD CONECT NAD 3 C4 H23 H24 CONECT H1 1 CAK CONECT H2 1 CAK CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAI CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAG CONECT H10 1 CAF CONECT H11 1 CAM CONECT H12 1 CAM CONECT H13 1 CAJ CONECT H14 1 CAJ CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 NAC CONECT H21 1 NAC CONECT H22 1 C5 CONECT H23 1 NAD CONECT H24 1 NAD END HET 18V 54 HETNAM 18V 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1, HETNAM 2 18V 3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine FORMUL 18V C20 H24 F1 N5 O2 S2 RESIDUE 18W 53 CONECT O3A 1 C9A CONECT C9A 3 O3A O4A C8A CONECT O4A 2 C9A H1 CONECT C8A 4 C9A C7A H2 H3 CONECT C7A 4 C8A C3A H4 H5 CONECT C3A 3 C7A C2A C4A CONECT C2A 3 C3A C5A C1A CONECT C5A 4 C2A C6A H6 H7 CONECT C6A 3 C5A O2A O1A CONECT O2A 2 C6A H8 CONECT O1A 1 C6A CONECT C1A 3 C2A CHA NA CONECT CHA 4 C1A H9 H10 H11 CONECT NA 3 C1A C4A H12 CONECT C4A 3 C3A NA CHB CONECT CHB 3 C4A C1B H13 CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C5B C3B CONECT C5B 4 C2B C6B H15 H16 CONECT C6B 3 C5B O2B O1B CONECT O2B 1 C6B CONECT O1B 2 C6B H17 CONECT NB 3 C1B C4B H14 CONECT C4B 3 NB O5B C3B CONECT O5B 1 C4B CONECT C3B 3 C2B C4B C7B CONECT C7B 4 C3B C8B H18 H19 CONECT C8B 4 C7B C9B H20 H21 CONECT C9B 3 C8B O4B O3B CONECT O4B 2 C9B H22 CONECT O3B 1 C9B CONECT H1 1 O4A CONECT H2 1 C8A CONECT H3 1 C8A CONECT H4 1 C7A CONECT H5 1 C7A CONECT H6 1 C5A CONECT H7 1 C5A CONECT H8 1 O2A CONECT H9 1 CHA CONECT H10 1 CHA CONECT H11 1 CHA CONECT H12 1 NA CONECT H13 1 CHB CONECT H15 1 C5B CONECT H16 1 C5B CONECT H17 1 O1B CONECT H18 1 C7B CONECT H19 1 C7B CONECT H20 1 C8B CONECT H21 1 C8B CONECT H22 1 O4B CONECT H14 1 NB END HET 18W 53 HETNAM 18W 3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-meth HETNAM 2 18W yl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo- HETNAM 3 18W 2,5-dihydro-1H-pyrrol-3-yl]propanoic acid FORMUL 18W C20 H22 N2 O9 RESIDUE 18Y 87 CONECT C3 4 C2 C4 H3A H3B CONECT C5 3 C6 C23 H5 CONECT O1 1 C1 CONECT C7' 3 O7' C8' C4' CONECT O7' 1 C7' CONECT C8' 4 C7' H81' H82' H83' CONECT C1 3 O1 C2 C20 CONECT C2 4 C3 C1 H2B H2A CONECT C4 4 C3 C21 H4A H4B CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 C8 C11 CONECT O8 2 C8 C13 CONECT C8 3 C7 O8 C22 CONECT O9 2 C9 H9 CONECT C9 3 O9 C20 C22 CONECT O10 2 C19 C24 CONECT C19 3 O10 C21 C23 CONECT O11 2 C11 C15 CONECT C11 4 C7 O11 C12 H11 CONECT O12 2 C12 C15 CONECT C12 4 C11 O12 C13 H12 CONECT O13 2 C13 C1' CONECT C13 4 O8 C12 O13 C14 CONECT O14 2 C14 H1 CONECT C14 4 C13 O14 C15 C17 CONECT C15 4 O11 O12 C14 C25 CONECT C25 4 C15 O26 O16 H16 CONECT O1' 2 C1' C5' CONECT C1' 4 O13 O1' C2' H1' CONECT C2' 4 C1' C3' H2' H2 CONECT O3' 2 C3' HO3 CONECT C3' 4 C2' O3' C4' H3' CONECT O4' 2 C4' H4' CONECT C4' 4 C7' C3' O4' C5' CONECT C5' 4 O1' C4' C6' H5' CONECT C6' 4 C5' H61' H62' H63' CONECT C20 3 C1 C9 C21 CONECT C21 3 C4 C19 C20 CONECT C18 4 C6 H61A H63A H62A CONECT C22 3 C8 C9 C23 CONECT C23 3 C5 C19 C22 CONECT C24 4 O10 H111 H112 H113 CONECT O26 2 C25 C27 CONECT C27 4 O26 H62B H63B H61B CONECT C28 4 O16 H63C H61C H62C CONECT C17 4 C14 H171 H172 H3 CONECT O16 2 C25 C28 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H81' 1 C8' CONECT H82' 1 C8' CONECT H83' 1 C8' CONECT H2B 1 C2 CONECT H2A 1 C2 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H9 1 O9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H1 1 O14 CONECT H16 1 C25 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2 1 C2' CONECT HO3 1 O3' CONECT H3' 1 C3' CONECT H4' 1 O4' CONECT H5' 1 C5' CONECT H61' 1 C6' CONECT H62' 1 C6' CONECT H63' 1 C6' CONECT H61A 1 C18 CONECT H63A 1 C18 CONECT H62A 1 C18 CONECT H111 1 C24 CONECT H112 1 C24 CONECT H113 1 C24 CONECT H62B 1 C27 CONECT H63B 1 C27 CONECT H61B 1 C27 CONECT H63C 1 C28 CONECT H61C 1 C28 CONECT H62C 1 C28 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H3 1 C17 END HET 18Y 87 HETSYN 18Y (1S,2R,3aS,4S,13aS)-2-(dimethoxymethyl)-1,12-dihydroxy- HETSYN 2 18Y 7-methoxy-1,5-dimethyl-11-oxo-1,2,3a,4,8,9,10,11-octahy HETSYN 3 18Y dro-13aH-2,4-epoxyfuro[3,2-b]naphtho[2,3-h]chromen-13a- HETSYN 4 18Y yl 4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranoside HETNAM 18Y Trioxacarcin A analogue, bound form FORMUL 18Y C33 H40 O14 RESIDUE 18Z 55 CONECT N01 3 C16 HN01 HN0A CONECT N02 3 C14 C22 HN02 CONECT N03 3 C12 C17 HN03 CONECT N04 2 C19 C20 CONECT N05 2 C20 C21 CONECT N06 3 C20 HN06 HN0B CONECT N07 3 C23 C24 C27 CONECT N08 3 C25 C26 HN08 CONECT N09 3 C15 O29 O30 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 N03 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 N02 C13 C15 CONECT C15 3 N09 C10 C14 CONECT C16 3 N01 C11 O28 CONECT C17 4 N03 C18 H17 H17A CONECT C18 3 C17 C19 C21 CONECT C19 3 N04 C18 H19 CONECT C20 3 N04 N05 N06 CONECT C21 3 N05 C18 H21 CONECT C22 4 N02 C23 H22 H22A CONECT C23 4 N07 C22 H23 H23A CONECT C24 4 N07 C25 H24 H24A CONECT C25 4 N08 C24 H25 H25A CONECT C26 4 N08 C27 H26 H26A CONECT C27 4 N07 C26 H27 H27A CONECT O28 1 C16 CONECT O29 1 N09 CONECT O30 1 N09 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN06 1 N06 CONECT HN0B 1 N06 CONECT HN08 1 N08 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 END HET 18Z 55 HETNAM 18Z 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitro-4-{[2- HETNAM 2 18Z (piperazin-1-yl)ethyl]amino}benzamide FORMUL 18Z C18 H25 N9 O3 RESIDUE 190 77 CONECT C4 3 C3 C5 O9 CONECT C3 3 C4 C8 C2 CONECT C8 4 C3 H81 H82 H83 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 C7 CONECT C7 4 C5 H71 H72 H73 CONECT O9 2 C4 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C16 C23 H14 CONECT C16 4 C14 C15 H161 H162 CONECT C15 3 C16 C42 C46 CONECT C42 3 C15 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT BR17 1 C45 CONECT C45 3 C44 BR17 C46 CONECT C46 3 C15 C45 H46 CONECT C23 4 C14 O38 C24 H23 CONECT O38 2 C23 H38 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 S30 C26 H25 CONECT S30 4 C25 O39 O40 C31 CONECT O39 1 S30 CONECT O40 1 S30 CONECT C31 3 S30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 F37 C35 CONECT F37 1 C34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H23 1 C23 CONECT H38 1 O38 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET 190 77 HETNAM 190 N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6 HETNAM 2 190 -METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE FORMUL 190 C31 H37 Br1 F1 N1 O5 S1 RESIDUE 191 93 CONECT C3 4 C2 H31 H32A H33A CONECT C2 4 C3 C1 H21 H22A CONECT C1 3 C2 O1 S4 CONECT O1 1 C1 CONECT S4 2 C1 C5 CONECT C5 4 S4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 O15 C16 H14 CONECT O15 2 C14 H15 CONECT C16 4 C14 C17 C18 C19 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 O20 H191 H192 CONECT O20 2 C19 P21 CONECT P21 4 O20 O22 O23 O24 CONECT O22 2 P21 H22 CONECT O23 1 P21 CONECT O24 2 P21 P25 CONECT O27 2 P25 H27 CONECT P25 4 O24 O27 O26 O5' CONECT O26 1 P25 CONECT O5' 2 P25 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P28 CONECT P28 4 O3' O32 O31 O33 CONECT O32 2 P28 H32 CONECT O31 1 P28 CONECT O33 2 P28 H33 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N29 H1' CONECT N29 3 C1' C30 C36 CONECT C30 3 N29 N34 H30 CONECT N34 2 C30 C35 CONECT C35 3 N34 C36 C40 CONECT C36 3 N29 C35 N37 CONECT N37 2 C36 C38 CONECT C38 3 N37 N39 H38 CONECT N39 3 C38 C40 H39 CONECT C40 3 C35 N39 N41 CONECT N41 3 C40 H411 H412 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33A 1 C3 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H14 1 C14 CONECT H15 1 O15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 O22 CONECT H27 1 O27 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H32 1 O32 CONECT H33 1 O33 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H30 1 C30 CONECT H38 1 C38 CONECT H39 1 N39 CONECT H411 1 N41 CONECT H412 1 N41 END HET 191 93 HETNAM 191 PROPIONYL COENZYME A FORMUL 191 C24 H41 N7 O17 P3 S1 1+ RESIDUE 192 17 CONECT N 3 CA H HN2 CONECT O 1 C CONECT CA 4 N C CB1 CB2 CONECT C 3 O CA OXT CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CB2 HG1 HG2 CONECT CB2 4 CA CG HB21 HB22 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HXT 1 OXT END HET 192 17 HETNAM 192 1-AMINOCYCLOBUTANECARBOXLIC ACID FORMUL 192 C5 H9 N1 O2 RESIDUE 193 28 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB ND HG2 HG1 CONECT ND 3 CG CE HD CONECT CE 3 ND OE CZ CONECT OE 1 CE CONECT CZ 4 CE CT HZ2 HZ1 CONECT CT 4 CZ NH HT2 HT1 CONECT NH 3 CT HH HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HD 1 ND CONECT HZ2 1 CZ CONECT HZ1 1 CZ CONECT HT2 1 CT CONECT HT1 1 CT CONECT HH 1 NH CONECT HH2 1 NH CONECT HXT 1 OXT END HET 193 28 HETNAM 193 (2S)-4-(BETA-ALANYLAMINO)-2-AMINOBUTANOIC ACID FORMUL 193 C7 H15 N3 O3 RESIDUE 194 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C1 C5 C10 CONECT C10 3 C6 O1 O2 CONECT O1 2 C10 HO1 CONECT O2 1 C10 CONECT C20 3 C5 O5 O4 CONECT O5 2 C20 HO5 CONECT O4 1 C20 CONECT O3 2 C3 C31 CONECT C31 3 O3 C34 C38 CONECT C34 3 C31 C35 N1 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C31 C37 H38 CONECT N1 3 C34 C44 HN1 CONECT C44 3 N1 O6 C51 CONECT O6 1 C44 CONECT C51 3 C44 C53 C57 CONECT C53 3 C51 C54 H53 CONECT C54 3 C53 C55 N2 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C51 C56 H57 CONECT N2 3 C54 O7 O8 CONECT O7 1 N2 CONECT O8 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HN1 1 N1 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 END HET 194 45 HETNAM 194 4-{2-[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID FORMUL 194 C21 H14 N2 O8 RESIDUE 195 61 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C10 O2 O3 CONECT O2 1 C13 CONECT O3 2 C13 HO3 CONECT C14 3 C9 O4 O5 CONECT O4 1 C14 CONECT O5 2 C14 HO5 CONECT N1 3 C2 C15 HN1 CONECT C15 3 N1 C16 O6 CONECT C16 3 C15 C17 C21 CONECT O6 1 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N4 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N4 3 C18 O7 O8 CONECT O7 1 N4 CONECT O8 1 N4 CONECT N2 3 C4 C22 HN2 CONECT C22 3 N2 O9 C23 CONECT O9 1 C22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N3 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT N3 3 C25 O10 O11 CONECT O10 1 N3 CONECT O11 1 N3 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HN1 1 N1 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN2 1 N2 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 195 61 HETNAM 195 4-{2,4-BIS[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID FORMUL 195 C28 H18 N4 O11 RESIDUE 196 31 CONECT C1 3 C2 C6 O10 CONECT C2 3 C1 C3 F11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O10 2 C1 H10 CONECT F11 1 C2 CONECT C12 3 C4 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 C23 CONECT C16 3 C15 C17 C27 CONECT C17 3 C12 C16 H17 CONECT C20 3 C14 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O29 CONECT C23 3 C15 C22 H23 CONECT C27 2 C16 N28 CONECT N28 1 C27 CONECT O29 2 C22 H29 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 O10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H29 1 O29 END HET 196 31 HETNAM 196 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE FORMUL 196 C17 H10 F1 N1 O2 RESIDUE 197 74 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C68 CONECT C4 3 C3 C5 C71 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H71A H72 CONECT C8 4 C7 C9 N11 H8 CONECT C9 3 C8 N10 O15 CONECT N10 3 C9 C16 H10 CONECT N11 3 C8 C12 H11 CONECT C12 3 N11 C13 O14 CONECT C13 4 C12 H131 H132 H133 CONECT O14 1 C12 CONECT O15 1 C9 CONECT C16 4 N10 C17 C22 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C23 CONECT C22 3 C16 N21 O25 CONECT C23 4 N21 C24 H231 H232 CONECT C24 3 C23 C46 C50 CONECT O25 1 C22 CONECT C46 3 C24 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 C55 CONECT C49 3 C48 C50 H49 CONECT C50 3 C24 C49 H50 CONECT C55 3 C48 C56 C60 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C55 C59 H60 CONECT C68 3 C3 O69 O70 CONECT O69 2 C68 H69 CONECT O70 1 C68 CONECT C71 3 C4 O72 H71 CONECT O72 1 C71 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H69 1 O69 CONECT H71 1 C71 END HET 197 74 HETSYN 197 RU82197 HETNAM 197 4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN- HETNAM 2 197 3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID FORMUL 197 C32 H33 N3 O6 RESIDUE 198 43 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 F18 C19 CONECT F18 1 C18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C15 H20 CONECT C15 3 C16 C20 S14 CONECT S14 4 C15 O14 O15 C13 CONECT O14 1 S14 CONECT O15 1 S14 CONECT C13 4 S14 C11 H131 H132 CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C10 3 C11 O10 N9 CONECT O10 1 C10 CONECT N9 3 C10 C1 HN9 CONECT C1 3 N9 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C8 C3 CONECT C8 2 C4 N8 CONECT N8 1 C8 CONECT C3 3 C2 C4 C7 CONECT C7 4 C3 F7B F7C F7A CONECT F7B 1 C7 CONECT F7C 1 C7 CONECT F7A 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN9 1 N9 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 END HET 198 43 HETSYN 198 (2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUORO HETSYN 2 198 PHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE HETNAM 198 R-BICALUTAMIDE FORMUL 198 C18 H14 F4 N2 O4 S1 RESIDUE 199 55 CONECT C01 3 C02 C09 H01 CONECT C02 3 C01 C03 C15 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 N06 C09 CONECT N06 3 C05 C07 H06 CONECT C07 3 N06 C08 H07 CONECT C08 3 C07 C09 N10 CONECT C09 3 C01 C05 C08 CONECT N10 3 C08 C17 H10 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 N30 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C02 C14 C16 CONECT C16 3 C11 C15 H16 CONECT C17 3 N10 O18 C23 CONECT O18 1 C17 CONECT C19 3 C20 C24 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C17 C22 C24 CONECT C24 3 C19 C23 H24 CONECT C25 4 C26 N30 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 C31 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C12 C25 C29 CONECT C31 4 N27 H311 H312 H313 CONECT H01 1 C01 CONECT H03 1 C03 CONECT H06 1 N06 CONECT H07 1 C07 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET 199 55 HETNAM 199 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3- HETNAM 2 199 B]PYRIDIN-3-YL}NICOTINAMIDE FORMUL 199 C24 H24 N6 O1 RESIDUE 19A 37 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H31 H32 H33 CONECT C4 3 N2 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 N10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 N10 H9 CONECT N10 3 C6 C9 HN10 CONECT C12 3 C8 N13 C17 CONECT N13 2 C12 N14 CONECT N14 3 N13 C16 HN14 CONECT C16 3 N14 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 19A 37 HETNAM 19A N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2- HETNAM 2 19A CARBOXAMIDE FORMUL 19A C16 H16 N4 O1 RESIDUE 19B 69 CONECT O25 1 C22 CONECT C22 3 O25 N24 C19 CONECT N24 3 C22 C26 HN24 CONECT C26 3 N24 C27 C28 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C32 N31 CONECT C32 3 C29 C30 H32 CONECT C30 3 C32 C28 H30 CONECT C28 3 C26 C30 H28 CONECT N31 3 C29 C33 C34 CONECT C33 4 N31 C35 H33 H33A CONECT C35 4 C33 O37 H35 H35A CONECT O37 2 C35 C36 CONECT C36 4 O37 C34 H36 H36A CONECT C34 4 N31 C36 H34 H34A CONECT C19 3 C22 C23 C17 CONECT C23 3 C19 C20 H23 CONECT C20 3 C23 C18 H20 CONECT C18 3 C20 C21 C15 CONECT C21 4 C18 H21 H21A H21B CONECT C15 3 C18 C17 C12 CONECT C17 3 C19 C15 H17 CONECT C12 3 C15 C9 C7 CONECT C9 3 C12 C4 H9 CONECT C4 3 C9 C1 H4 CONECT C1 3 C4 C3 C2 CONECT C3 3 C1 O8 C7 CONECT O8 2 C3 N6 CONECT C7 3 C12 C3 H7 CONECT C2 3 C1 N6 C5 CONECT N6 2 O8 C2 CONECT C5 4 C2 C10 C11 H5 CONECT C10 4 C5 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C14 HN16 CONECT C14 4 N16 C11 H14 H14A CONECT C11 4 C5 C14 H11 H11A CONECT HN24 1 N24 CONECT H27 1 C27 CONECT H32 1 C32 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN16 1 N16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H11 1 C11 CONECT H11A 1 C11 END HET 19B 69 HETNAM 19B 4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl HETNAM 2 19B -1,2-benzisoxazol-6-yl)benzamide FORMUL 19B C30 H32 N4 O3 RESIDUE 19C 32 CONECT OAA 1 CAM CONECT OAB 2 CAN HOAB CONECT OAC 2 CAP HOAC CONECT FAD 1 CAO CONECT CLA 1 CAQ CONECT CAF 3 CAI CAN HAF CONECT CAG 3 CAH CAO HAG CONECT CAH 3 CAG CAR HAH CONECT CAI 3 CAF CAS HAI CONECT CAJ 3 CAQ CAR HAJ CONECT CAK 4 CAR NAU HAK HAKA CONECT CAL 4 CAS NAU HAL1 HAL2 CONECT CAM 3 OAA CAT NAU CONECT CAN 3 OAB CAF CAP CONECT CAO 3 FAD CAG CAQ CONECT CAP 3 OAC CAN CAT CONECT CAQ 3 CLA CAJ CAO CONECT CAR 3 CAH CAJ CAK CONECT CAS 3 CAI CAL CAT CONECT CAT 3 CAM CAP CAS CONECT NAU 3 CAK CAL CAM CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL END HET 19C 32 HETNAM 19C 2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6,7-bis(oxid HETNAM 2 19C anyl)isoindol-1-one FORMUL 19C C15 H11 Cl1 F1 N1 O3 RESIDUE 19E 31 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N11 CONECT C10 3 C4 C9 C13 CONECT N11 3 C9 C12 HN11 CONECT C12 3 N11 C13 C14 CONECT C13 3 C10 C12 C18 CONECT C14 3 C12 C15 C16 CONECT C15 4 C14 H15 H15A H15B CONECT C16 3 C14 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 CL18 CONECT CL18 1 C18 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT HN11 1 N11 END HET 19E 31 HETNAM 19E 11-chloro-8-methyl-7H-benzo[e]pyrido[4,3-b]indol-3-ol FORMUL 19E C16 H11 Cl1 N2 O1 RESIDUE 19F 67 CONECT CAB 4 OAW H1 H2 H3 CONECT OAW 2 CAB CBC CONECT CBC 3 OAW CAN CBB CONECT CAN 3 CBC CAY H4 CONECT CBB 3 CBC OAV CAM CONECT OAV 2 CBB CAA CONECT CAA 4 OAV H5 H6 H7 CONECT CAM 3 CBB CAL H8 CONECT CAL 3 CAM CAY H9 CONECT CAY 3 CAN CAL CAR CONECT CAR 4 CAY CBA H10 H11 CONECT CBA 3 CAR NAU NAT CONECT NAU 3 CBA CBE H12 CONECT CBE 3 NAU OAE CBF CONECT OAE 1 CBE CONECT NAT 2 CBA NBI CONECT NBI 3 NAT CBF CBD CONECT CBF 3 CBE NBI CAZ CONECT CAZ 3 CBF CAC NAS CONECT CAC 4 CAZ H13 H14 H15 CONECT NAS 2 CAZ CBD CONECT CBD 3 NBI NAS CBH CONECT CBH 4 CBD CBG CAQ H16 CONECT CBG 4 CBH CAD OAF H17 CONECT CAD 4 CBG H18 H19 H20 CONECT OAF 2 CBG H21 CONECT CAQ 4 CBH CAO H22 H23 CONECT CAO 4 CAQ CAP H24 H25 CONECT CAP 4 CAO CAX H26 H27 CONECT CAX 3 CAP CAJ CAK CONECT CAJ 3 CAX CAH H28 CONECT CAH 3 CAJ CAG H29 CONECT CAG 3 CAH CAI H30 CONECT CAI 3 CAG CAK H31 CONECT CAK 3 CAX CAI H32 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAN CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAM CONECT H9 1 CAL CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 NAU CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CBH CONECT H17 1 CBG CONECT H18 1 CAD CONECT H19 1 CAD CONECT H20 1 CAD CONECT H21 1 OAF CONECT H22 1 CAQ CONECT H23 1 CAQ CONECT H24 1 CAO CONECT H25 1 CAO CONECT H26 1 CAP CONECT H27 1 CAP CONECT H28 1 CAJ CONECT H29 1 CAH CONECT H30 1 CAG CONECT H31 1 CAI CONECT H32 1 CAK END HET 19F 67 HETSYN 19F BAY60-7550 HETNAM 19F 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhe HETNAM 2 19F xan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-on HETNAM 3 19F e FORMUL 19F C27 H32 N4 O4 RESIDUE 19G 44 CONECT OAC 1 CAQ CONECT CAQ 3 OAC OAD CAW CONECT OAD 2 CAQ H1 CONECT CAW 3 CAQ S CAV CONECT S 2 CAW CAX CONECT CAX 3 S CAH CAY CONECT CAH 3 CAX CAF H2 CONECT CAF 3 CAH CAG H3 CONECT CAG 3 CAF CAI H4 CONECT CAI 3 CAG CAY H5 CONECT CAY 3 CAX CAI CAV CONECT CAV 3 CAW CAY CAN CONECT CAN 4 CAV CAL H6 H7 CONECT CAL 4 CAN CAM H8 H9 CONECT CAM 4 CAL OAO H10 H11 CONECT OAO 2 CAM CAT CONECT CAT 3 OAO CAJ CAK CONECT CAJ 3 CAT CAR H12 CONECT CAR 3 CAJ CAA CAU CONECT CAA 4 CAR H13 H14 H15 CONECT CAU 3 CAR CL CAS CONECT CL 1 CAU CONECT CAS 3 CAU CAB CAK CONECT CAB 4 CAS H16 H17 H18 CONECT CAK 3 CAT CAS H19 CONECT H1 1 OAD CONECT H2 1 CAH CONECT H3 1 CAF CONECT H4 1 CAG CONECT H5 1 CAI CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAJ CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAK END HET 19G 44 HETNAM 19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiop HETNAM 2 19G hene-2-carboxylic acid FORMUL 19G C20 H19 Cl1 O3 S1 RESIDUE 19H 45 CONECT OAC 2 CAQ H1 CONECT CAQ 3 OAC OAD CAW CONECT OAD 1 CAQ CONECT CAW 3 CAQ NAO CAX CONECT NAO 3 CAW CAY H2 CONECT CAY 3 NAO CAK CAZ CONECT CAK 3 CAY CAT H3 CONECT CAT 3 CAK CL2 CAG CONECT CL2 1 CAT CONECT CAG 3 CAT CAH H4 CONECT CAH 3 CAG CAZ H5 CONECT CAZ 3 CAY CAH CAX CONECT CAX 3 CAW CAZ CAN CONECT CAN 4 CAX CAL H6 H7 CONECT CAL 4 CAN CAM H8 H9 CONECT CAM 4 CAL OAP H10 H11 CONECT OAP 2 CAM CAU CONECT CAU 3 OAP CAI CAJ CONECT CAI 3 CAU CAR H12 CONECT CAR 3 CAI CAA CAV CONECT CAA 4 CAR H13 H14 H15 CONECT CAV 3 CAR CL1 CAS CONECT CL1 1 CAV CONECT CAS 3 CAV CAB CAJ CONECT CAB 4 CAS H16 H17 H18 CONECT CAJ 3 CAU CAS H19 CONECT H1 1 OAC CONECT H2 1 NAO CONECT H3 1 CAK CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAI CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAJ END HET 19H 45 HETNAM 19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H- HETNAM 2 19H indole-2-carboxylic acid FORMUL 19H C20 H19 Cl2 N1 O3 RESIDUE 19J 34 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 H1 H2 CONECT O1 1 C2 CONECT C2 3 O1 N2 C3 CONECT N2 2 C1 C2 CONECT C3 3 C2 C4 N5 CONECT N3 3 C1 C4 H11 CONECT O2 1 C7 CONECT C4 3 C3 N3 N4 CONECT N4 2 C4 C5 CONECT C5 3 N4 C6 C7 CONECT N5 2 C3 C6 CONECT C6 3 C5 N5 H10 CONECT C7 3 O2 C5 N6 CONECT N6 3 C7 C8 H9 CONECT C8 4 N6 C9 H7 H8 CONECT C9 3 C8 O3 N7 CONECT O3 1 C9 CONECT N7 3 C9 C10 H6 CONECT C10 4 N7 C11 H4 H5 CONECT C11 3 C10 O5 O4 CONECT O5 1 C11 CONECT O4 2 C11 H3 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H11 1 N3 CONECT H10 1 C6 CONECT H9 1 N6 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H6 1 N7 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H3 1 O4 END HET 19J 34 HETNAM 19J 2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbon HETNAM 2 19J ylamino]ethanoylamino]ethanoic acid FORMUL 19J C11 H11 N7 O5 RESIDUE 19K 44 CONECT S 2 C2 C5 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C2 C3 CONECT O1 1 N5 CONECT C2 3 S C1 N1 CONECT N2 2 C8 C9 CONECT C3 3 N1 C4 C5 CONECT N3 3 C9 C10 HN3 CONECT C4 4 C3 H4 H4A H4B CONECT N4 3 C13 C14 C15 CONECT C5 3 S C3 C6 CONECT N5 3 O1 C16 O2 CONECT C6 3 C5 N6 C7 CONECT N6 2 C6 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 N2 C7 H8 CONECT C9 3 N2 N3 N6 CONECT C10 3 N3 C11 C17 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 N4 C12 C16 CONECT C14 4 N4 H14 H14A H14B CONECT C15 4 N4 H15 H15A H15B CONECT C16 3 N5 C13 C17 CONECT C17 3 C10 C16 H17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT O2 1 N5 END HET 19K 44 HETNAM 19K N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]- HETNAM 2 19K N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine FORMUL 19K C17 H18 N6 O2 S1 RESIDUE 19L 55 CONECT C 3 N N1 N2 CONECT N 3 C H1 H2 CONECT O 1 C1 CONECT C1 3 O N1 C2 CONECT N1 2 C C1 CONECT C2 3 C1 C3 N4 CONECT N2 3 C C3 H20 CONECT O1 1 C6 CONECT C3 3 C2 N2 N3 CONECT N3 2 C3 C4 CONECT C4 3 N3 C5 C6 CONECT N4 2 C2 C5 CONECT C5 3 C4 N4 H19 CONECT C6 3 O1 C4 N5 CONECT N5 3 C6 C7 H18 CONECT C7 4 N5 C9 C8 H14 CONECT C9 3 C7 O3 N6 CONECT O3 1 C9 CONECT C8 4 C7 O2 H15 H16 CONECT O2 2 C8 H17 CONECT N6 3 C9 C10 H13 CONECT C10 4 N6 C20 C11 H4 CONECT C20 3 C10 O4 O5 CONECT O4 1 C20 CONECT C11 4 C10 C12 H5 H6 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 N7 H12 CONECT C15 3 C12 C14 C16 CONECT N7 3 C13 C14 H11 CONECT C14 3 C15 N7 C19 CONECT C16 3 C15 C17 H7 CONECT C19 3 C14 C18 H10 CONECT C17 3 C16 C18 H8 CONECT C18 3 C19 C17 H9 CONECT O5 2 C20 H3 CONECT H1 1 N CONECT H2 1 N CONECT H20 1 N2 CONECT H19 1 C5 CONECT H18 1 N5 CONECT H14 1 C7 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 O2 CONECT H13 1 N6 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H12 1 C13 CONECT H11 1 N7 CONECT H7 1 C16 CONECT H10 1 C19 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H3 1 O5 END HET 19L 55 HETNAM 19L (2S)-2-[[(2S)-2-[(2-azanyl-4-oxidanylidene-1H-pteridin- HETNAM 2 19L 7-yl)carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-i HETNAM 3 19L ndol-3-yl)propanoic acid FORMUL 19L C21 H20 N8 O6 RESIDUE 19M 67 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 H2 H3 CONECT O1 1 C2 CONECT C2 3 O1 N2 C3 CONECT N2 2 C1 C2 CONECT C3 3 C2 C4 N5 CONECT N3 3 C1 C4 H4 CONECT O2 1 C7 CONECT C4 3 C3 N3 N4 CONECT N4 2 C4 C5 CONECT C5 3 N4 C6 C7 CONECT N5 2 C3 C6 CONECT C6 3 C5 N5 H1 CONECT C7 3 O2 C5 N6 CONECT N6 3 C7 C8 H26 CONECT C8 4 N6 C9 H5 H6 CONECT C9 3 C8 O3 N7 CONECT O3 1 C9 CONECT N7 3 C9 C10 H25 CONECT C10 4 N7 C18 C11 H17 CONECT C18 3 C10 O4 N8 CONECT O4 1 C18 CONECT C11 4 C10 C12 H18 H19 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H24 CONECT C17 3 C12 C16 H20 CONECT C14 3 C13 C15 H23 CONECT C16 3 C17 C15 H21 CONECT C15 3 C14 C16 H22 CONECT N8 3 C18 C19 H16 CONECT C19 4 N8 C27 C20 H8 CONECT C27 3 C19 O6 O5 CONECT O6 1 C27 CONECT C20 4 C19 C21 H9 H10 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H15 CONECT C26 3 C21 C25 H11 CONECT C23 3 C22 C24 H14 CONECT C25 3 C26 C24 H12 CONECT C24 3 C23 C25 H13 CONECT O5 2 C27 H7 CONECT H2 1 N1 CONECT H3 1 N1 CONECT H4 1 N3 CONECT H1 1 C6 CONECT H26 1 N6 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H25 1 N7 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H24 1 C13 CONECT H20 1 C17 CONECT H23 1 C14 CONECT H21 1 C16 CONECT H22 1 C15 CONECT H16 1 N8 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H15 1 C22 CONECT H11 1 C26 CONECT H14 1 C23 CONECT H12 1 C25 CONECT H13 1 C24 CONECT H7 1 O5 END HET 19M 67 HETNAM 19M (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pterid HETNAM 2 19M in-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl HETNAM 3 19M ]amino]-3-phenyl-propanoic acid FORMUL 19M C27 H26 N8 O6 RESIDUE 19N 31 CONECT N1 3 C1 H1 H2 CONECT C1 3 N1 N2 N3 CONECT N2 2 C1 H3 CONECT N3 3 C1 C2 H4 CONECT C2 4 N3 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 C6 H11 H12 CONECT C6 4 C5 N4 P H13 CONECT N4 3 C6 H14 H15 CONECT P 4 C6 O1 O3 O2 CONECT O1 2 P H17 CONECT O3 1 P CONECT O2 2 P H18 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 N2 CONECT H4 1 N3 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 N4 CONECT H15 1 N4 CONECT H17 1 O1 CONECT H18 1 O2 END HET 19N 31 HETNAM 19N [(1R)-1-amino-5-carbamimidamidopentyl]phosphonic acid FORMUL 19N C6 H17 N4 O3 P1 RESIDUE 19O 88 CONECT OAC 2 P1 H1 CONECT P1 4 OAC OAD OAA CAW CONECT OAD 2 P1 H2 CONECT OAA 1 P1 CONECT CAW 4 P1 CBK H3 H4 CONECT CBK 3 CAW CBM CBO CONECT CBM 3 CBK CBU CBN CONECT CBU 4 CBM CAU CBG H5 CONECT CAU 4 CBU CBV H6 H7 CONECT CBG 3 CBU CAO CBH CONECT CAO 3 CBG CBC H8 CONECT CBC 3 CAO CBQ CBD CONECT CBQ 4 CBC CAS CAY H9 CONECT CAS 4 CBQ CBR H10 H11 CONECT CAY 3 CBQ CAK CAZ CONECT CAK 3 CAY CAG H12 CONECT CAG 3 CAK CAH H13 CONECT CAH 3 CAG CAL H14 CONECT CAL 3 CAH CAZ H15 CONECT CAZ 3 CAY CAL CBR CONECT CBR 4 CAS CAZ CBD H16 CONECT CBD 3 CBC CBR CAP CONECT CAP 3 CBD CBH H17 CONECT CBH 3 CBG CAP CBV CONECT CBV 4 CAU CBH CBN H18 CONECT CBN 3 CBM CBV CBL CONECT CBL 3 CBN CAX CBP CONECT CAX 4 CBL P2 H19 H20 CONECT P2 4 CAX OAE OAF OAB CONECT OAE 2 P2 H21 CONECT OAF 1 P2 CONECT OAB 2 P2 H22 CONECT CBP 3 CBL CBO CBX CONECT CBO 3 CBK CBP CBW CONECT CBW 4 CBO CAV CBI H23 CONECT CAV 4 CBW CBX H24 H25 CONECT CBX 4 CBP CAV CBJ H26 CONECT CBJ 3 CBX CBI CAR CONECT CBI 3 CBW CBJ CAQ CONECT CAQ 3 CBI CBE H27 CONECT CBE 3 CAQ CBS CBF CONECT CBS 4 CBE CAT CBA H28 CONECT CAT 4 CBS CBT H29 H30 CONECT CBA 3 CBS CAM CBB CONECT CAM 3 CBA CAI H31 CONECT CAI 3 CAM CAJ H32 CONECT CAJ 3 CAI CAN H33 CONECT CAN 3 CAJ CBB H34 CONECT CBB 3 CBA CAN CBT CONECT CBT 4 CAT CBB CBF H35 CONECT CBF 3 CBE CBT CAR CONECT CAR 3 CBJ CBF H36 CONECT H1 1 OAC CONECT H2 1 OAD CONECT H3 1 CAW CONECT H4 1 CAW CONECT H5 1 CBU CONECT H6 1 CAU CONECT H7 1 CAU CONECT H8 1 CAO CONECT H9 1 CBQ CONECT H10 1 CAS CONECT H11 1 CAS CONECT H12 1 CAK CONECT H13 1 CAG CONECT H14 1 CAH CONECT H15 1 CAL CONECT H16 1 CBR CONECT H17 1 CAP CONECT H18 1 CBV CONECT H19 1 CAX CONECT H20 1 CAX CONECT H21 1 OAE CONECT H22 1 OAB CONECT H23 1 CBW CONECT H24 1 CAV CONECT H25 1 CAV CONECT H26 1 CBX CONECT H27 1 CAQ CONECT H28 1 CBS CONECT H29 1 CAT CONECT H30 1 CAT CONECT H31 1 CAM CONECT H32 1 CAI CONECT H33 1 CAJ CONECT H34 1 CAN CONECT H35 1 CBT CONECT H36 1 CAR END HET 19O 88 HETSYN 19O [(1R,5S,9S,16R,20R,24S,28S,35R)-tridecacyclo[22.14.1.1~ HETSYN 2 19O 5,20~.1~9,16~.1~28,35~.0~2,23~.0~4,21~.0~6,19~.0~8,17~. HETSYN 3 19O 0~10,15~.0~25,38~.0~27,36~.0~29,34~]dotetraconta-2(23), HETSYN 4 19O 3,6(19),7,10,12,14,17,21,25(38),26,29,31,33,36-pentadec HETSYN 5 19O aene-3,22-diyldimethanediyl]bis(phosphonic acid) HETNAM 19O Natrium-(5,7 ,9 ,11 ,16 ,18 ,20 ,22 )-5,7,9,11,16,18,20 HETNAM 2 19O ,22-octahydro-5,22:7,20:9,18:11,16-tetramethanononacen- HETNAM 3 19O 8,19-bisphosphate FORMUL 19O C44 H36 O6 P2 RESIDUE 19P 59 CONECT C1 3 C2 N6 C11 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 N6 C10 CONECT N6 2 C1 C5 CONECT N7 2 C4 C8 CONECT C8 3 N7 C9 H3 CONECT C9 3 C8 C10 N18 CONECT C10 3 C5 C9 N20 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 N13 H4 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 C16 H5 CONECT C16 3 C11 C15 H6 CONECT C17 4 C14 H7 H8 H9 CONECT N18 3 C9 C19 C28 CONECT C19 3 N18 N20 O27 CONECT N20 3 C10 C19 C21 CONECT C21 4 N20 C22 C26 H10 CONECT C22 4 C21 C23 H11 H12 CONECT C23 4 C22 N24 H13 H14 CONECT N24 3 C23 C25 C29 CONECT C25 4 N24 C26 H15 H16 CONECT C26 4 C21 C25 H17 H18 CONECT O27 1 C19 CONECT C28 4 N18 H19 H20 H21 CONECT C29 3 N24 O30 C31 CONECT O30 1 C29 CONECT C31 4 C29 O32 C33 H22 CONECT O32 2 C31 H23 CONECT C33 4 C31 H24 H25 H26 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C8 CONECT H4 1 C12 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C31 CONECT H23 1 O32 CONECT H24 1 C33 CONECT H25 1 C33 CONECT H26 1 C33 END HET 19P 59 HETNAM 19P 1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl- HETNAM 2 19P 8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][ HETNAM 3 19P 1,5]naphthyridin-2-one FORMUL 19P C24 H26 N6 O3 RESIDUE 19Q 41 CONECT C1 3 C2 C4 C10 CONECT C2 3 C1 N3 H1 CONECT N3 3 C2 C5 H2 CONECT C4 3 C1 C5 N9 CONECT C5 3 N3 C4 N6 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 H3 CONECT C8 3 C7 N9 C19 CONECT N9 2 C4 C8 CONECT C10 3 C1 N11 O12 CONECT N11 3 C10 C13 H4 CONECT O12 1 C10 CONECT C13 4 N11 C14 C15 H5 CONECT C14 4 C13 H6 H7 H8 CONECT C15 4 C13 C16 C17 O18 CONECT C16 4 C15 H9 H10 H11 CONECT C17 4 C15 H12 H13 H14 CONECT O18 2 C15 H15 CONECT C19 4 C8 C20 C21 H16 CONECT C20 4 C19 C21 H17 H18 CONECT C21 4 C19 C20 H19 H20 CONECT H1 1 C2 CONECT H2 1 N3 CONECT H3 1 C7 CONECT H4 1 N11 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 O18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 END HET 19Q 41 HETNAM 19Q 2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H- HETNAM 2 19Q pyrrolo[2,3-b]pyrazine-7-carboxamide FORMUL 19Q C15 H20 N4 O2 RESIDUE 19R 41 CONECT C1 3 C2 N4 H1 CONECT C2 3 C1 N3 C12 CONECT N3 2 C2 C6 CONECT N4 2 C1 C5 CONECT C5 3 N4 C6 N9 CONECT C6 3 N3 C5 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 N9 H2 CONECT N9 3 C5 C8 H3 CONECT C10 3 C7 O11 N13 CONECT O11 1 C10 CONECT C12 4 C2 C14 C15 H4 CONECT N13 3 C10 C16 H5 CONECT C14 4 C12 C15 H6 H7 CONECT C15 4 C12 C14 H8 H9 CONECT C16 4 N13 C17 C21 H10 CONECT C17 4 C16 C18 C19 O20 CONECT C18 4 C17 H11 H12 H13 CONECT C19 4 C17 H14 H15 H16 CONECT O20 2 C17 H17 CONECT C21 4 C16 H18 H19 H20 CONECT H1 1 C1 CONECT H2 1 C8 CONECT H3 1 N9 CONECT H4 1 C12 CONECT H5 1 N13 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 O20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 END HET 19R 41 HETNAM 19R 2-cyclopropyl-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5H- HETNAM 2 19R pyrrolo[2,3-b]pyrazine-7-carboxamide FORMUL 19R C15 H20 N4 O2 RESIDUE 19S 48 CONECT N1 3 C2 C6 C23 CONECT C2 4 N1 C3 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 N1 C5 H9 H10 CONECT N7 2 C9 C12 CONECT C8 3 C9 N10 C20 CONECT C9 3 N7 C8 H11 CONECT N10 2 C8 C11 CONECT C11 3 N10 C12 C15 CONECT C12 3 N7 C11 N13 CONECT N13 3 C12 C14 H12 CONECT C14 3 N13 C15 H13 CONECT C15 3 C11 C14 C16 CONECT C16 3 C15 N17 O18 CONECT N17 3 C16 C19 H14 CONECT O18 1 C16 CONECT C19 4 N17 C23 C24 H15 CONECT C20 4 C8 C21 C22 H16 CONECT C21 4 C20 C22 H17 H18 CONECT C22 4 C20 C21 H19 H20 CONECT C23 3 N1 C19 O25 CONECT C24 4 C19 H21 H22 H23 CONECT O25 1 C23 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C9 CONECT H12 1 N13 CONECT H13 1 C14 CONECT H14 1 N17 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C24 END HET 19S 48 HETNAM 19S 2-cyclopropyl-N-[(2R)-1-oxo-1-(piperidin-1-yl)propan-2- HETNAM 2 19S yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide FORMUL 19S C18 H23 N5 O2 RESIDUE 19T 44 CONECT C2 3 N3 N7 C7 CONECT C4 3 C5 C13 N3 CONECT C5 3 C4 C6 C14 CONECT C9 3 C10 S8 CL1 CONECT O26 2 C24 H1 CONECT C24 3 O26 O25 C23 CONECT O25 1 C24 CONECT C23 4 C24 C20 H2 H3 CONECT C20 3 C23 C19 C21 CONECT C19 3 C20 C18 H4 CONECT C18 3 C19 C17 H5 CONECT C21 3 C20 C22 H6 CONECT C22 3 C21 C17 H7 CONECT C17 3 C18 C22 N16 CONECT N16 3 C17 C6 H8 CONECT C6 3 C5 N16 N7 CONECT C14 4 C5 C15 H9 H10 CONECT C15 4 C14 H11 H12 H13 CONECT C13 4 C4 H14 H15 H16 CONECT N3 2 C2 C4 CONECT N7 2 C2 C6 CONECT C7 3 C2 C11 S8 CONECT C11 3 C7 C10 H17 CONECT C10 3 C9 C11 H18 CONECT S8 2 C9 C7 CONECT CL1 1 C9 CONECT H1 1 O26 CONECT H2 1 C23 CONECT H3 1 C23 CONECT H4 1 C19 CONECT H5 1 C18 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 N16 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C11 CONECT H18 1 C10 END HET 19T 44 HETNAM 19T (4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidi HETNAM 2 19T n-4-yl]amino}phenyl)acetic acid FORMUL 19T C19 H18 Cl1 N3 O2 S1 RESIDUE 19U 44 CONECT N 3 C15 HN HNA CONECT C15 4 N C14 C1 H15 CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT C1 4 C15 C17 H1 H1A CONECT C17 4 C1 H17 H17A H17B CONECT N1 3 C14 C12 C4 CONECT C12 4 N1 C7 C2 H12 CONECT C7 3 C12 O22 N23 CONECT O22 1 C7 CONECT C2 4 C12 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL21 CONECT C30 3 C25 C29 H30 CONECT CL21 1 C29 CONECT HN 1 N CONECT HNA 1 N CONECT H15 1 C15 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 19U 44 HETNAM 19U 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinami HETNAM 2 19U de FORMUL 19U C16 H22 Cl1 N3 O2 RESIDUE 19V 87 CONECT C1 4 C2 C6 N1 H1 CONECT C2 4 C1 C3 C7 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C5 C9 C11 CONECT C5 4 C4 C6 H5 H6 CONECT C6 4 C1 C5 C8 H7 CONECT C8 4 C6 C10 H8 H9 CONECT C9 4 C4 C10 H10 H11 CONECT C10 4 C8 C9 C7 H12 CONECT C11 3 C4 O1 N2 CONECT C15 3 C16 C12 H13 CONECT C16 3 C15 C17 N4 CONECT C18 4 N3 C19 H14 H15 CONECT C20 3 C21 N5 N3 CONECT C21 3 C20 C22 H16 CONECT C24 3 C23 N5 H17 CONECT C25 4 C26 N6 H18 H19 CONECT C26 4 C25 N7 H20 H21 CONECT C28 4 C27 N6 H22 H23 CONECT C29 4 C31 C32 N7 C30 CONECT C31 4 C29 H24 H25 H26 CONECT C32 4 C29 H27 H28 H29 CONECT N7 3 C26 C29 C27 CONECT C30 4 C29 H31 H32 H33 CONECT C27 4 C28 N7 H34 H35 CONECT N6 3 C25 C28 C23 CONECT C23 3 C24 N6 C22 CONECT C22 3 C21 C23 H36 CONECT N5 2 C20 C24 CONECT N3 3 C18 C20 C17 CONECT C19 4 C18 N4 H37 H38 CONECT C17 3 C16 N3 C14 CONECT C14 3 C17 C13 H39 CONECT C13 3 C14 C12 H40 CONECT C12 3 C15 C13 H41 CONECT N4 3 C16 C19 C33 CONECT C33 3 N4 O2 N1 CONECT O2 1 C33 CONECT N1 3 C1 C33 H42 CONECT C7 4 C2 C10 H43 H44 CONECT O1 1 C11 CONECT N2 3 C11 H45 H46 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C15 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C21 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C32 CONECT H29 1 C32 CONECT H31 1 C30 CONECT H32 1 C30 CONECT H33 1 C30 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C22 CONECT H37 1 C19 CONECT H38 1 C19 CONECT H39 1 C14 CONECT H40 1 C13 CONECT H41 1 C12 CONECT H42 1 N1 CONECT H43 1 C7 CONECT H44 1 C7 CONECT H45 1 N2 CONECT H46 1 N2 END HET 19V 87 HETNAM 19V 4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2 HETNAM 2 19V S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]- HETNAM 3 19V 3,4-dihydroquinoxaline-1(2H)-carboxamide FORMUL 19V C33 H45 N7 O2 RESIDUE 19W 22 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG OE H10 H11 CONECT OE 2 CD NZ CONECT NZ 3 OE H12 H13 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 NZ CONECT H13 1 NZ CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 19W 22 HETNAM 19W 5-(aminooxy)-L-norvaline FORMUL 19W C5 H12 N2 O3 RESIDUE 19X 48 CONECT O29 1 C28 CONECT C28 3 O29 C22 N27 CONECT C22 3 C28 C21 C23 CONECT C21 3 C22 C20 H1 CONECT N27 2 C28 C26 CONECT C26 3 N27 C23 H2 CONECT C23 3 C22 C26 C24 CONECT C24 3 C23 C25 H3 CONECT C25 3 C24 C20 H4 CONECT C20 3 C21 C25 S19 CONECT S19 2 C20 C10 CONECT C10 3 S19 N11 N9 CONECT N11 2 C10 C2 CONECT C2 3 N11 C3 N1 CONECT N9 2 C10 C8 CONECT C8 3 N9 N13 C3 CONECT N13 3 C8 C17 C14 CONECT C17 4 N13 C16 H5 H6 CONECT C16 4 C17 N18 C15 H7 CONECT N18 3 C16 H8 H9 CONECT C15 4 C16 C14 H11 H12 CONECT C14 4 N13 C15 H13 H14 CONECT C3 3 C2 C8 C4 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 N1 C6 CONECT N1 3 C2 C5 H15 CONECT C6 4 C5 C7 H16 H17 CONECT C7 4 C6 H18 H19 H20 CONECT H1 1 C21 CONECT H2 1 C26 CONECT H3 1 C24 CONECT H4 1 C25 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C16 CONECT H8 1 N18 CONECT H9 1 N18 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 N1 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C7 END HET 19X 48 HETNAM 19X 6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H HETNAM 2 19X -pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-o HETNAM 3 19X ne FORMUL 19X C20 H19 Cl1 N6 O1 S1 RESIDUE 19Y 36 CONECT O20 1 C19 CONECT C19 3 O20 C5 H1 CONECT C5 3 C19 C1 C4 CONECT C1 3 C5 C21 N2 CONECT C21 4 C1 C22 H2 H3 CONECT C22 4 C21 H4 H5 H6 CONECT C4 3 C5 C6 C3 CONECT C6 3 C4 O17 N7 CONECT O17 2 C6 C18 CONECT C18 4 O17 H7 H8 H9 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 S10 CONECT N9 2 C8 C3 CONECT C3 3 C4 N9 N2 CONECT N2 3 C1 C3 H10 CONECT S10 2 C8 C11 CONECT C11 3 S10 C16 C12 CONECT C16 3 C11 C15 H11 CONECT C15 3 C16 C14 H12 CONECT C14 3 C15 N13 H13 CONECT N13 2 C14 C12 CONECT C12 3 C11 N13 H14 CONECT H1 1 C19 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 N2 CONECT H11 1 C16 CONECT H12 1 C15 CONECT H13 1 C14 CONECT H14 1 C12 END HET 19Y 36 HETNAM 19Y 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2 HETNAM 2 19Y ,3-d]pyrimidine-5-carbaldehyde FORMUL 19Y C15 H14 N4 O2 S1 RESIDUE 19Z 34 CONECT N01 3 C06 C11 HN01 CONECT N02 3 C10 HN02 HN0A CONECT N03 3 C09 O20 O21 CONECT C04 3 C05 C09 H04 CONECT C05 3 C04 C06 C10 CONECT C06 3 N01 C05 C07 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C04 C08 CONECT C10 3 N02 C05 O18 CONECT C11 4 N01 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 1 C10 CONECT O19 2 C15 HO19 CONECT O20 1 N03 CONECT O21 1 N03 CONECT HN01 1 N01 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO19 1 O19 END HET 19Z 34 HETNAM 19Z 2-[(4-hydroxybenzyl)amino]-5-nitrobenzamide FORMUL 19Z C14 H13 N3 O4 RESIDUE 1A0 48 CONECT CL1 1 C4 CONECT C4 3 CL1 C5 C3 CONECT C5 3 C4 C6 N1 CONECT C6 4 C5 C7 H1 H2 CONECT C7 4 C6 H3 H4 H5 CONECT N1 3 C5 C2 H6 CONECT C3 3 C4 C8 C2 CONECT C8 3 C3 N13 N9 CONECT N13 3 C8 C17 C14 CONECT C17 4 N13 C16 H7 H8 CONECT C16 4 C17 N18 C15 H9 CONECT N18 3 C16 H10 H11 CONECT C15 4 C16 C14 H13 H14 CONECT C14 4 N13 C15 H15 H16 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 S19 CONECT N11 2 C10 C2 CONECT C2 3 N1 C3 N11 CONECT S19 2 C10 C20 CONECT C20 3 S19 C25 C21 CONECT C25 3 C20 N24 H17 CONECT N24 2 C25 C23 CONECT C23 3 N24 N26 C22 CONECT N26 2 C23 C27 CONECT C27 3 N26 C28 H18 CONECT C28 3 C27 N29 H19 CONECT N29 2 C28 C22 CONECT C22 3 C23 N29 C21 CONECT C21 3 C20 C22 H20 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 N1 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C16 CONECT H10 1 N18 CONECT H11 1 N18 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C25 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C21 END HET 1A0 48 HETNAM 1A0 (3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsu HETNAM 2 1A0 lfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-am HETNAM 3 1A0 ine FORMUL 1A0 C19 H19 Cl1 N8 S1 RESIDUE 1A1 39 CONECT O9 1 C8 CONECT C8 3 O9 C10 N7 CONECT C10 4 C8 C12 C11 H1 CONECT C12 4 C10 C11 H2 H3 CONECT C11 4 C10 C12 H4 H5 CONECT N7 3 C8 C6 H6 CONECT C6 3 N7 N1 N5 CONECT N1 2 C6 C2 CONECT N5 2 C6 C4 CONECT C4 3 N5 N22 C3 CONECT N22 3 C4 C26 C23 CONECT C26 3 N22 C25 H7 CONECT C25 3 C26 N24 H8 CONECT N24 2 C25 C23 CONECT C23 3 N22 N24 H9 CONECT C3 3 C4 N13 C2 CONECT N13 2 C3 C14 CONECT C14 3 N13 S15 C16 CONECT S15 2 C14 C2 CONECT C2 3 N1 C3 S15 CONECT C16 3 C14 C21 C17 CONECT C21 3 C16 N20 H10 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H11 CONECT C18 3 C19 C17 H12 CONECT C17 3 C16 C18 H13 CONECT H1 1 C10 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 N7 CONECT H7 1 C26 CONECT H8 1 C25 CONECT H9 1 C23 CONECT H10 1 C21 CONECT H11 1 C19 CONECT H12 1 C18 CONECT H13 1 C17 END HET 1A1 39 HETNAM 1A1 N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5 HETNAM 2 1A1 ,4-d]pyrimidin-5-yl]cyclopropanecarboxamide FORMUL 1A1 C17 H13 N7 O1 S1 RESIDUE 1A2 52 CONECT C8 4 N8 C13 H81 H82 CONECT C5 3 N6 C4A N18 CONECT N6 2 C5 C7 CONECT C2 3 C1 C3 H2 CONECT C4 3 C3 C4A F9 CONECT C1 3 C2 C8A F10 CONECT C3 3 C2 C4 H3 CONECT C4A 3 C5 C4 C8A CONECT C7 4 N6 N8 C11 C15 CONECT N8 3 C8 C7 C8A CONECT C8A 3 C1 C4A N8 CONECT F9 1 C4 CONECT F10 1 C1 CONECT C11 4 C7 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 C16 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C7 C14 H151 H152 CONECT C16 3 N13 O17 C19 CONECT O17 1 C16 CONECT N18 3 C5 H181 H182 CONECT C19 3 C16 C20 C24 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 C25 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C19 C23 H241 H242 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT C13 4 C8 H131 H132 H133 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET 1A2 52 HETNAM 1A2 5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDIN HETNAM 2 1A2 E-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE FORMUL 1A2 C21 H22 F2 N6 O1 RESIDUE 1A3 37 CONECT CAH 3 CAE CAR H1 CONECT CAE 3 CAH CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAI H4 CONECT CAI 3 CAF CAR H5 CONECT CAR 3 CAH CAI CAN CONECT CAN 4 CAR SAW H6 H7 CONECT SAW 4 CAN OAB OAC NAO CONECT OAB 1 SAW CONECT OAC 1 SAW CONECT NAO 3 SAW CAS H8 CONECT CAS 3 NAO CAM CAJ CONECT CAM 3 CAS CAT H9 CONECT CAJ 3 CAS CAG H10 CONECT CAG 3 CAJ CAK H11 CONECT CAK 3 CAG CAT H12 CONECT CAT 3 CAM CAK CAU CONECT CAU 3 CAT CAL NAP CONECT CAL 3 CAU SAQ H13 CONECT SAQ 2 CAL CAV CONECT CAV 3 SAQ OAA NAP CONECT OAA 1 CAV CONECT NAP 3 CAU CAV H14 CONECT H1 1 CAH CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAI CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 NAO CONECT H9 1 CAM CONECT H10 1 CAJ CONECT H11 1 CAG CONECT H12 1 CAK CONECT H13 1 CAL CONECT H14 1 NAP END HET 1A3 37 HETNAM 1A3 N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phen HETNAM 2 1A3 ylmethanesulfonamide FORMUL 1A3 C16 H14 N2 O3 S2 RESIDUE 1A4 31 CONECT CAI 3 CAD CAS H1 CONECT CAD 3 CAI CAF H2 CONECT CAF 3 CAD SAN H3 CONECT SAN 2 CAF CAS CONECT CAS 3 CAI SAN SAU CONECT SAU 4 CAS OAB OAC NAL CONECT OAB 1 SAU CONECT OAC 1 SAU CONECT NAL 3 SAU CAP H4 CONECT CAP 3 NAL CAK CAG CONECT CAK 3 CAP CAQ H5 CONECT CAG 3 CAP CAE H6 CONECT CAE 3 CAG CAH H7 CONECT CAH 3 CAE CAQ H8 CONECT CAQ 3 CAK CAH CAR CONECT CAR 3 CAQ CAJ NAM CONECT CAJ 3 CAR SAO H9 CONECT SAO 2 CAJ CAT CONECT CAT 3 SAO OAA NAM CONECT OAA 1 CAT CONECT NAM 3 CAR CAT H10 CONECT H1 1 CAI CONECT H2 1 CAD CONECT H3 1 CAF CONECT H4 1 NAL CONECT H5 1 CAK CONECT H6 1 CAG CONECT H7 1 CAE CONECT H8 1 CAH CONECT H9 1 CAJ CONECT H10 1 NAM END HET 1A4 31 HETNAM 1A4 N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophe HETNAM 2 1A4 ne-2-sulfonamide FORMUL 1A4 C13 H10 N2 O3 S3 RESIDUE 1A5 25 CONECT OAC 1 CAL CONECT CAL 3 OAC OAJ NAO CONECT OAJ 2 CAL CAH CONECT CAH 4 OAJ CAI H1 H2 CONECT CAI 4 CAH NAO H3 H4 CONECT NAO 3 CAL CAI CAN CONECT CAN 3 NAO CAF CAG CONECT CAF 3 CAN CAD H5 CONECT CAD 3 CAF CAM H6 CONECT CAM 3 CAD CAK CAE CONECT CAK 3 CAM OAB NAA CONECT OAB 1 CAK CONECT NAA 3 CAK H7 H8 CONECT CAE 3 CAM CAG H9 CONECT CAG 3 CAN CAE H10 CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 CAF CONECT H6 1 CAD CONECT H7 1 NAA CONECT H8 1 NAA CONECT H9 1 CAE CONECT H10 1 CAG END HET 1A5 25 HETNAM 1A5 4-(2-oxo-1,3-oxazolidin-3-yl)benzamide FORMUL 1A5 C10 H10 N2 O3 RESIDUE 1A6 27 CONECT CAA 4 CAM H1 H2 H3 CONECT CAM 3 CAA CAF NAJ CONECT CAF 3 CAM CAN H4 CONECT NAJ 2 CAM OAK CONECT OAK 2 NAJ CAN CONECT CAN 3 CAF OAK CAG CONECT CAG 4 CAN SAL H5 H6 CONECT SAL 2 CAG CAO CONECT CAO 3 SAL NAH NAQ CONECT NAH 2 CAO NAI CONECT NAI 2 NAH CAP CONECT CAP 3 NAI NAQ CAD CONECT NAQ 3 CAO CAP CAE CONECT CAE 3 NAQ CAC H7 CONECT CAC 3 CAE CAB H8 CONECT CAB 3 CAC CAD H9 CONECT CAD 3 CAP CAB H10 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAF CONECT H5 1 CAG CONECT H6 1 CAG CONECT H7 1 CAE CONECT H8 1 CAC CONECT H9 1 CAB CONECT H10 1 CAD END HET 1A6 27 HETNAM 1A6 3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]tr HETNAM 2 1A6 iazolo[4,3-a]pyridine FORMUL 1A6 C11 H10 N4 O1 S1 RESIDUE 1A7 19 CONECT FAB 1 CAJ CONECT CAJ 3 FAB CAE CAL CONECT CAE 3 CAJ CAC H1 CONECT CAC 3 CAE CAD H2 CONECT CAD 3 CAC CAF H3 CONECT CAF 3 CAD CAL H4 CONECT CAL 3 CAJ CAF CAK CONECT CAK 3 CAL CAG NAH CONECT CAG 3 CAK SAI H5 CONECT SAI 2 CAG CAM CONECT CAM 3 SAI OAA NAH CONECT OAA 1 CAM CONECT NAH 3 CAK CAM H6 CONECT H1 1 CAE CONECT H2 1 CAC CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAG CONECT H6 1 NAH END HET 1A7 19 HETNAM 1A7 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one FORMUL 1A7 C9 H6 F1 N1 O1 S1 RESIDUE 1A8 44 CONECT CAA 4 CAM H1 H2 H3 CONECT CAM 4 CAA CAN H4 H5 CONECT CAN 4 CAM CAT H6 H7 CONECT CAT 3 CAN OAB NAO CONECT OAB 1 CAT CONECT NAO 3 CAT CAU H8 CONECT CAU 3 NAO CAJ CAK CONECT CAJ 3 CAU CAV H9 CONECT CAK 3 CAU CAW H10 CONECT CAW 3 CAK CAX CAL CONECT CAX 3 CAW CAI NAQ CONECT CAI 3 CAX SAS H11 CONECT SAS 2 CAI CAZ CONECT CAZ 3 SAS OAC NAQ CONECT OAC 1 CAZ CONECT NAQ 3 CAX CAZ H17 CONECT CAL 3 CAW CAV H12 CONECT CAV 3 CAJ CAL NAP CONECT NAP 3 CAV SBA H13 CONECT SBA 4 NAP OAD OAE CAY CONECT OAD 1 SBA CONECT OAE 1 SBA CONECT CAY 3 SBA SAR CAH CONECT SAR 2 CAY CAG CONECT CAG 3 SAR CAF H14 CONECT CAF 3 CAG CAH H15 CONECT CAH 3 CAY CAF H16 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 NAO CONECT H9 1 CAJ CONECT H10 1 CAK CONECT H11 1 CAI CONECT H12 1 CAL CONECT H13 1 NAP CONECT H14 1 CAG CONECT H15 1 CAF CONECT H16 1 CAH CONECT H17 1 NAQ END HET 1A8 44 HETNAM 1A8 N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen- HETNAM 2 1A8 2-ylsulfonyl)amino]phenyl}butanamide FORMUL 1A8 C17 H17 N3 O4 S3 RESIDUE 1A9 57 CONECT CAP 4 CAM CBE H1 H2 CONECT CAM 4 CAP CAL H3 H4 CONECT CAL 4 CAM CAN H5 H6 CONECT CAN 4 CAL CAQ H7 H23 CONECT CAQ 4 CAN CBE H8 H24 CONECT CBE 4 CAP CAQ CAR H9 CONECT CAR 4 CBE CAO H10 H11 CONECT CAO 4 CAR CAX H12 H13 CONECT CAX 3 CAO OAA NAS CONECT OAA 1 CAX CONECT NAS 3 CAX CAY H14 CONECT CAY 3 NAS CAI CAJ CONECT CAI 3 CAY CAZ H15 CONECT CAJ 3 CAY CBA H16 CONECT CBA 3 CAJ CBB CAK CONECT CBB 3 CBA CAH NAU CONECT CAH 3 CBB SAW H17 CONECT SAW 2 CAH CBD CONECT CBD 3 SAW OAB NAU CONECT OAB 1 CBD CONECT NAU 3 CBB CBD H25 CONECT CAK 3 CBA CAZ H18 CONECT CAZ 3 CAI CAK NAT CONECT NAT 3 CAZ SBF H19 CONECT SBF 4 NAT OAC OAD CBC CONECT OAC 1 SBF CONECT OAD 1 SBF CONECT CBC 3 SBF SAV CAG CONECT SAV 2 CBC CAF CONECT CAF 3 SAV CAE H20 CONECT CAE 3 CAF CAG H21 CONECT CAG 3 CBC CAE H22 CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAN CONECT H8 1 CAQ CONECT H9 1 CBE CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 NAS CONECT H15 1 CAI CONECT H16 1 CAJ CONECT H17 1 CAH CONECT H18 1 CAK CONECT H19 1 NAT CONECT H20 1 CAF CONECT H21 1 CAE CONECT H22 1 CAG CONECT H23 1 CAN CONECT H24 1 CAQ CONECT H25 1 NAU END HET 1A9 57 HETNAM 1A9 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)- HETNAM 2 1A9 5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide FORMUL 1A9 C22 H25 N3 O4 S3 RESIDUE 1AA 61 CONECT O1 1 C1 CONECT C1 3 O1 N4 N2 CONECT N4 2 C1 C9' CONECT C9' 3 N4 N3 C8' CONECT N3 3 C9' HN31 HN32 CONECT C8' 3 C9' C7' H8' CONECT C7' 3 C8' N2 H7' CONECT N2 3 C1 C7' C2 CONECT C2 4 N2 O2' C3 H2 CONECT O2' 2 C2 C5 CONECT C3 4 C2 O4' C4 H3 CONECT O4' 2 C3 H4' CONECT C4 4 C3 O3' C5 H4 CONECT O3' 2 C4 H6 CONECT C5 4 O2' C4 C6 H5 CONECT C6 4 C5 O2 H61 H62 CONECT O2 2 C6 P1 CONECT P1 4 O2 O1' O9 O3 CONECT O1' 1 P1 CONECT O9 2 P1 HO9 CONECT O3 2 P1 P2 CONECT P2 4 O3 O8 O7 O4 CONECT O8 1 P2 CONECT O7 2 P2 HO7 CONECT O4 2 P2 C7 CONECT C7 4 O4 C8 H71 H72 CONECT C8 4 C7 O5 H81 H82 CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C1' CONECT O6 1 C9 CONECT C1' 3 C9 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H1 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' N1 CONECT N1 3 C6' HN11 HN12 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H8' 1 C8' CONECT H7' 1 C7' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4' 1 O4' CONECT H4 1 C4 CONECT H6 1 O3' CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO9 1 O9 CONECT HO7 1 O7 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H1 1 C4' CONECT H5' 1 C5' CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 1AA 61 HETNAM 1AA 5'-O-[({[(2-{[(2-AMINOPHENYL)CARBONYL]OXY}ETHYL)OXY]PHO HETNAM 2 1AA SPHINATO}OXY)PHOSPHINATO]CYTIDINE FORMUL 1AA C18 H24 N4 O13 P2 RESIDUE 1AB 20 CONECT O4 2 C4 HO4 CONECT C4 4 O4 C3 C5 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 N1 H21 H22 CONECT N1 3 C2 C5 HN1 CONECT C5 4 C4 N1 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET 1AB 20 HETNAM 1AB 1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL FORMUL 1AB C5 H11 N1 O3 RESIDUE 1AC 14 CONECT CB 4 CG CA HB1 HB2 CONECT CG 4 CB CA HG1 HG2 CONECT CA 4 CB CG C N CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA H H2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N END HET 1AC 14 HETNAM 1AC 1-AMINOCYCLOPROPANECARBOXYLIC ACID FORMUL 1AC C4 H7 N1 O2 RESIDUE 1AD 44 CONECT C2 4 C5 C6 N1 H2 CONECT C3 4 C7 C8 N1 H3 CONECT C4 3 C9 N1 O10 CONECT C5 4 C2 C7 H51 H52 CONECT C6 2 C2 C11 CONECT C7 4 C3 C5 H71 H72 CONECT C8 4 C3 N12 H81 H82 CONECT C9 4 C4 C13 N14 H9 CONECT N1 3 C2 C3 C4 CONECT O10 1 C4 CONECT C11 2 C6 C15 CONECT N12 3 C8 H121 H122 CONECT C13 4 C9 C16 C17 H13 CONECT N14 3 C9 H141 H142 CONECT C15 4 C11 H151 H152 H153 CONECT C16 4 C13 C18 H161 H162 CONECT C17 4 C13 C19 H171 H172 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C17 C18 H191 H192 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 C13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET 1AD 44 HETNAM 1AD (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLI HETNAM 2 1AD DIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE FORMUL 1AD C15 H25 N3 O1 RESIDUE 1AE 24 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 C5 O7 H62 CONECT O7 2 C6 P CONECT P 4 O7 O8 O9 O10 CONECT O8 2 P HO8 CONECT O9 1 P CONECT O10 2 P HO10 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO5 1 O5 CONECT H62 1 C6 CONECT HO10 1 O10 CONECT HO8 1 O8 END HET 1AE 24 HETSYN 1AE 2,3-DIKETOHEXANE 1-PHOSPHATE HETNAM 1AE (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE FORMUL 1AE C6 H11 O6 P1 RESIDUE 1AF 69 CONECT C1 4 C2 C5 H34 H35 CONECT C2 4 C1 C3 H37 H36 CONECT C3 4 C2 C4 H39 H38 CONECT C4 4 C3 C5 H41 H40 CONECT C5 4 C1 C4 N6 H42 CONECT N6 3 C5 C7 H43 CONECT C7 4 N6 N8 C9 H7 CONECT N8 3 C7 H44 H45 CONECT C9 3 C7 C12 C10 CONECT C12 3 C9 C13 H48 CONECT C13 3 C12 C14 H49 CONECT C10 3 C9 C11 H46 CONECT C11 3 C10 C14 H47 CONECT C14 3 C13 C11 C15 CONECT C15 3 C14 C17 C16 CONECT C17 3 C15 O18 H51 CONECT O18 2 C17 C19 CONECT C16 3 C15 C19 H50 CONECT C19 3 O18 C16 C20 CONECT C20 3 C19 C23 C21 CONECT C23 3 C20 C24 H54 CONECT C24 3 C23 C25 H55 CONECT C21 3 C20 C22 H52 CONECT C22 3 C21 C25 H53 CONECT C25 3 C24 C22 C26 CONECT C26 4 C25 N27 N28 H26 CONECT N27 3 C26 H56 H57 CONECT N28 3 C26 C29 H58 CONECT C29 4 N28 C30 C33 H59 CONECT C30 4 C29 C31 H60 H61 CONECT C31 4 C30 C32 H62 H63 CONECT C32 4 C31 C33 H64 H65 CONECT C33 4 C29 C32 H67 H66 CONECT H34 1 C1 CONECT H35 1 C1 CONECT H37 1 C2 CONECT H36 1 C2 CONECT H39 1 C3 CONECT H38 1 C3 CONECT H41 1 C4 CONECT H40 1 C4 CONECT H42 1 C5 CONECT H43 1 N6 CONECT H7 1 C7 CONECT H44 1 N8 CONECT H45 1 N8 CONECT H48 1 C12 CONECT H49 1 C13 CONECT H46 1 C10 CONECT H47 1 C11 CONECT H51 1 C17 CONECT H50 1 C16 CONECT H54 1 C23 CONECT H55 1 C24 CONECT H52 1 C21 CONECT H53 1 C22 CONECT H26 1 C26 CONECT H56 1 N27 CONECT H57 1 N27 CONECT H58 1 N28 CONECT H59 1 C29 CONECT H60 1 C30 CONECT H61 1 C30 CONECT H62 1 C31 CONECT H63 1 C31 CONECT H64 1 C32 CONECT H65 1 C32 CONECT H67 1 C33 CONECT H66 1 C33 END HET 1AF 69 HETNAM 1AF 2,4-BIS{[4-(N-CYCLOPENTYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL 1AF C28 H36 N4 O1 RESIDUE 1AG 65 CONECT C01 3 O01 C02 O03 CONECT O01 2 C01 C21 CONECT C02 4 C01 C03 H02 H02A CONECT C03 4 C02 C04 H03 H03A CONECT O03 1 C01 CONECT C04 4 C03 C05 H04 H04A CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 4 C06 C08 H07 H07A CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 4 C09 C11 H10 H10A CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT C21 4 O01 C22 H21 H21A CONECT C22 4 C21 C23 O26 H22 CONECT C23 4 C22 O27 H23 H38 CONECT O26 2 C22 HO26 CONECT O27 2 C23 H37 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO26 1 O26 CONECT H37 1 O27 CONECT H38 1 C23 END HET 1AG 65 HETNAM 1AG (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,1 HETNAM 2 1AG 4-tetraenoate FORMUL 1AG C23 H38 O4 RESIDUE 1AH 86 CONECT C23 3 C24 C28 C22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C33 3 C34 C38 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 BR CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C32 4 C33 N24 H321 H322 CONECT C7 4 O8 H7C1 H7C2 H7C3 CONECT C4 4 C1 N24 H4C1 H4C2 CONECT O3 1 C30 CONECT N1 3 C30 C41 H1 CONECT C22 4 C23 C1 H221 H222 CONECT O6 2 C1 H6 CONECT O8 2 C7 C30 CONECT C10 3 O11 N12 C1 CONECT O11 1 C10 CONECT N12 3 C10 C51 H12 CONECT C51 4 N12 C52 C59 H51 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C59 4 C51 O60 C58 H59 CONECT O60 2 C59 H60 CONECT C30 3 O3 N1 O8 CONECT C56 3 C57 C55 H56 CONECT C58 4 C57 C59 H581 H582 CONECT C41 4 N1 C42 C45 H41 CONECT C42 4 C41 C43 C44 C86 CONECT C43 4 C42 H431 H432 H433 CONECT C1 4 C4 C22 O6 C10 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 C41 O46 N47 CONECT N24 3 C32 C4 N47 CONECT O46 1 C45 CONECT N47 3 C45 N24 H47 CONECT BR 1 C36 CONECT C86 4 C42 H861 H862 H863 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 O6 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H59 1 C59 CONECT H60 1 O60 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H47 1 N47 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 END HET 1AH 86 HETNAM 1AH 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE FORMUL 1AH C34 H41 Br1 N4 O6 RESIDUE 1AJ 27 CONECT CAH 4 CAG NAO H1 H9 CONECT CAG 4 CAH CAN H2 H10 CONECT CAN 3 CAG SAK CAM CONECT SAK 2 CAN CAC CONECT CAC 3 SAK CAD H3 CONECT CAD 3 CAC CAM H4 CONECT CAM 3 CAN CAD CAI CONECT CAI 4 CAM NAO H5 H11 CONECT NAO 3 CAH CAI CAL CONECT CAL 3 NAO OAA NAP CONECT OAA 1 CAL CONECT NAP 3 CAL CAE CAF CONECT CAE 3 NAP CAB H6 CONECT CAB 3 CAE NAJ H7 CONECT NAJ 2 CAB CAF CONECT CAF 3 NAP NAJ H8 CONECT H1 1 CAH CONECT H2 1 CAG CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAI CONECT H6 1 CAE CONECT H7 1 CAB CONECT H8 1 CAF CONECT H9 1 CAH CONECT H10 1 CAG CONECT H11 1 CAI END HET 1AJ 27 HETNAM 1AJ 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1- HETNAM 2 1AJ yl)methanone FORMUL 1AJ C11 H11 N3 O1 S1 RESIDUE 1AK 53 CONECT CL1 1 C06 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 N08 CONECT C06 3 CL1 C01 C05 CONECT N08 3 C05 C09 C12 CONECT C09 3 N08 N10 C28 CONECT N10 2 C09 N11 CONECT N11 2 N10 C12 CONECT C12 3 N08 N11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 O27 CONECT N16 2 C15 N17 CONECT N17 2 N16 C18 CONECT C18 3 N17 C19 O27 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT O27 2 C15 C18 CONECT C28 3 C09 C29 N33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 S34 CONECT C32 3 C31 N33 H32 CONECT N33 2 C28 C32 CONECT S34 4 C31 O35 O36 C37 CONECT O35 1 S34 CONECT O36 1 S34 CONECT C37 4 S34 H37 H37A H37B CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 END HET 1AK 53 HETNAM 1AK 4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)py HETNAM 2 1AK ridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadia HETNAM 3 1AK zol-2-yl}benzonitrile FORMUL 1AK C25 H16 Cl1 N7 O3 S1 RESIDUE 1AL 19 CONECT C1 3 O2 N3 N4 CONECT O2 1 C1 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C1 C8 HN4 CONECT C5 3 O6 O7 C8 CONECT O6 1 C5 CONECT O7 1 C5 CONECT C8 4 N4 C5 N12 H8 CONECT C9 3 O10 N11 N12 CONECT O10 1 C9 CONECT N11 3 C9 H111 H112 CONECT N12 3 C8 C9 H12 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H12 1 N12 END HET 1AL 19 HETSYN 1AL DIUREIDO-ACETATE HETNAM 1AL ALLANTOATE ION FORMUL 1AL C4 H7 N4 O4 1- RESIDUE 1AM 54 CONECT C01 3 N02 C06 H1 CONECT N02 2 C01 C03 CONECT C03 3 N02 C04 H2 CONECT C04 3 C03 C05 N13 CONECT C05 3 C04 C06 N07 CONECT C06 3 C01 C05 H3 CONECT N07 3 C05 C08 C12 CONECT C08 4 N07 C09 H4 H5 CONECT C09 4 C08 N10 H6 H7 CONECT N10 3 C09 C11 H8 CONECT C11 4 N10 C12 H10 H11 CONECT C12 4 N07 C11 H12 H13 CONECT N13 3 C04 C14 H14 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 N17 C20 CONECT N17 2 C16 C18 CONECT C18 3 N17 S19 N21 CONECT S19 2 C18 C20 CONECT C20 3 C16 S19 H15 CONECT N21 3 C18 C22 C25 CONECT C22 3 N21 C23 O30 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 C29 CONECT C25 4 N21 C24 H16 H17 CONECT C26 3 C23 C27 H18 CONECT C27 3 C26 C28 O31 CONECT C28 3 C27 C29 H19 CONECT C29 3 C24 C28 H20 CONECT O30 1 C22 CONECT O31 2 C27 C32 CONECT C32 4 O31 H21 H22 H23 CONECT H1 1 C01 CONECT H2 1 C03 CONECT H3 1 C06 CONECT H4 1 C08 CONECT H5 1 C08 CONECT H6 1 C09 CONECT H7 1 C09 CONECT H8 1 N10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 N13 CONECT H15 1 C20 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C28 CONECT H20 1 C29 CONECT H21 1 C32 CONECT H22 1 C32 CONECT H23 1 C32 END HET 1AM 54 HETNAM 1AM 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-( HETNAM 2 1AM piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide FORMUL 1AM C22 H22 N6 O3 S1 RESIDUE 1AN 14 CONECT C4 3 C5 C3 HC4 CONECT C5 3 C4 C6 HC5 CONECT C3 3 C4 C2 HC3 CONECT C6 3 C5 C1 HC6 CONECT C2 3 C3 C1 F2 CONECT C1 3 C6 C2 N CONECT N 3 C1 HN1 HN2 CONECT F2 1 C2 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HN1 1 N CONECT HN2 1 N END HET 1AN 14 HETNAM 1AN 2-FLUOROANILINE FORMUL 1AN C6 H6 F1 N1 RESIDUE 1AO 49 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N13 CONECT C05 3 C04 C06 N07 CONECT C06 3 C01 C05 H4 CONECT N07 3 C05 C08 C12 CONECT C08 4 N07 C09 H5 H6 CONECT C09 4 C08 N10 H7 H8 CONECT N10 3 C09 C11 H9 CONECT C11 4 N10 C12 H11 H12 CONECT C12 4 N07 C11 H13 H14 CONECT N13 3 C04 C14 H15 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 N17 C20 CONECT N17 2 C16 C18 CONECT C18 3 N17 S19 N21 CONECT S19 2 C18 C20 CONECT C20 3 C16 S19 H16 CONECT N21 3 C18 N22 C29 CONECT N22 2 N21 C23 CONECT C23 3 N22 C24 H17 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H18 CONECT C26 3 C25 C27 H19 CONECT C27 3 C26 C28 H20 CONECT C28 3 C27 C29 H21 CONECT C29 3 N21 C24 C28 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C09 CONECT H9 1 N10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 N13 CONECT H16 1 C20 CONECT H17 1 C23 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C28 END HET 1AO 49 HETNAM 1AO 2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-th HETNAM 2 1AO iazole-4-carboxamide FORMUL 1AO C21 H20 N6 O1 S1 RESIDUE 1AP 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT C8 3 N9 N7 H81 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 HN61 HN62 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P H1P CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H52 H51 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H11 CONECT C2' 4 C1' C3' H21 H22 CONECT C3' 4 C4' C2' O3' H31 CONECT O3' 2 C3' HO31 CONECT OP3 2 P H3P CONECT H81 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1P 1 OP1 CONECT H52 1 C5' CONECT H51 1 C5' CONECT H4 1 C4' CONECT H11 1 C1' CONECT H21 1 C2' CONECT H22 1 C2' CONECT H31 1 C3' CONECT HO31 1 O3' CONECT H3P 1 OP3 END HET 1AP 38 HETNAM 1AP 2,6-DIAMINOPURINE NUCLEOTIDE FORMUL 1AP C10 H15 N6 O6 P1 RESIDUE 1AQ 88 CONECT N40 3 C41 C37 H34 CONECT C41 4 N40 H36 H37 H38 CONECT C37 4 N40 C39 C35 H30 CONECT C39 4 C37 H31 H32 H33 CONECT C35 3 C37 O36 N34 CONECT O36 1 C35 CONECT C30 3 O31 C32 N10 CONECT O31 1 C30 CONECT C32 4 C30 N34 C42 H28 CONECT N34 3 C35 C32 H29 CONECT C42 4 C32 C43 C49 H39 CONECT C43 4 C42 C44 H40 H41 CONECT C44 4 C43 C45 H42 H43 CONECT C45 4 C44 F46 F47 C48 CONECT F46 1 C45 CONECT F47 1 C45 CONECT C48 4 C45 C49 H44 H45 CONECT C49 4 C42 C48 H46 H47 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O3 H4 H5 CONECT O3 2 C2 C4 CONECT C4 4 O3 C6 C15 H6 CONECT C6 4 C4 C7 H7 H8 CONECT C7 4 C6 C9 N14 H9 CONECT C9 4 C7 N10 H10 H11 CONECT N10 3 C30 C9 C11 CONECT C11 4 N10 C13 C16 H12 CONECT C13 4 C11 N14 H13 H14 CONECT N14 3 C7 C13 C15 CONECT C15 4 C4 N14 H16 H17 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C21 C29 H19 CONECT C21 4 C19 C22 H20 H21 CONECT C22 4 C21 O23 H22 H23 CONECT O23 2 C22 C24 CONECT C24 3 O23 C25 C29 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 H25 CONECT C27 3 C26 C28 H26 CONECT C28 3 C27 C29 H27 CONECT C29 3 C19 C24 C28 CONECT H34 1 N40 CONECT H36 1 C41 CONECT H37 1 C41 CONECT H38 1 C41 CONECT H30 1 C37 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C39 CONECT H28 1 C32 CONECT H29 1 N34 CONECT H39 1 C42 CONECT H40 1 C43 CONECT H41 1 C43 CONECT H42 1 C44 CONECT H43 1 C44 CONECT H44 1 C48 CONECT H45 1 C48 CONECT H46 1 C49 CONECT H47 1 C49 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C27 CONECT H27 1 C28 END HET 1AQ 88 HETNAM 1AQ (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-me HETNAM 2 1AQ thyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chro HETNAM 3 1AQ men-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-car HETNAM 4 1AQ boxamide FORMUL 1AQ C31 H45 F2 N5 O5 RESIDUE 1AR 30 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 CC3 C4 CONECT O3 2 C3 HO3 CONECT CC3 4 C3 HM31 HM32 HM33 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CO4 CONECT CME 4 CO4 HM41 HM42 HM43 CONECT CO4 3 O4 CME OC4 CONECT OC4 1 CO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT HM31 1 CC3 CONECT HM32 1 CC3 CONECT HM33 1 CC3 CONECT H4 1 C4 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 1AR 30 HETNAM 1AR 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-ALPHA-L-ARABINO-HEXOP HETNAM 2 1AR YRANOSE FORMUL 1AR C9 H16 O5 RESIDUE 1AT 74 CONECT C5N 4 C4N H1 H2 C7 CONECT C4N 4 C5N C3N H4 H5 CONECT C3N 4 C4N C2N H6 H7 CONECT C2N 4 C3N C1N H8 H9 CONECT C1N 3 C2N O1N O6 CONECT O1N 1 C1N CONECT O6 2 C1N C6 CONECT C6 4 O6 C5 H10 H11 CONECT C5 4 C6 C4 O5 H12 CONECT C4 4 C5 C3 O4 H13 CONECT C3 4 C4 C2 O3 H14 CONECT C2 4 C3 C1 O2 H15 CONECT C1 4 C2 O5 O1 H16 CONECT O5 2 C5 C1 CONECT O1 2 C1 C2' CONECT C2' 4 O1 C3' O2' C1' CONECT C3' 4 C2' C4' O3' H17 CONECT C4' 4 C3' C5' O4' H18 CONECT C5' 4 C4' O2' C6' H19 CONECT O2' 2 C2' C5' CONECT C6' 4 C5' O6' H20 H21 CONECT O6' 2 C6' H22 CONECT O4' 2 C4' H23 CONECT O3' 2 C3' H24 CONECT C1' 4 C2' O1' H25 H26 CONECT O1' 2 C1' H27 CONECT O2 2 C2 H28 CONECT O3 2 C3 H29 CONECT O4 2 C4 H30 CONECT H1 1 C5N CONECT H2 1 C5N CONECT H4 1 C4N CONECT H5 1 C4N CONECT H6 1 C3N CONECT H7 1 C3N CONECT H8 1 C2N CONECT H9 1 C2N CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C5 CONECT H13 1 C4 CONECT H14 1 C3 CONECT H15 1 C2 CONECT H16 1 C1 CONECT H17 1 C3' CONECT H18 1 C4' CONECT H19 1 C5' CONECT H20 1 C6' CONECT H21 1 C6' CONECT H22 1 O6' CONECT H23 1 O4' CONECT H24 1 O3' CONECT H25 1 C1' CONECT H26 1 C1' CONECT H27 1 O1' CONECT H28 1 O2 CONECT H29 1 O3 CONECT H30 1 O4 CONECT C7 4 C5N C8 H3 H31 CONECT C8 4 C7 C9 H32 H33 CONECT C9 4 C8 C10 H34 H35 CONECT C10 4 C9 C11 H36 H37 CONECT C11 4 C10 H38 H39 H40 CONECT H3 1 C7 CONECT H31 1 C7 CONECT H32 1 C8 CONECT H33 1 C8 CONECT H34 1 C9 CONECT H35 1 C9 CONECT H36 1 C10 CONECT H37 1 C10 CONECT H38 1 C11 CONECT H39 1 C11 CONECT H40 1 C11 END HET 1AT 74 HETNAM 1AT beta-D-fructofuranosyl 6-O-decanoyl-alpha-D-glucopyrano HETNAM 2 1AT side FORMUL 1AT C22 H40 O12 RESIDUE 1AU 55 CONECT CBB 3 CAO CBA CAX CONECT CAO 3 CBB CAG HAO CONECT CAG 3 CAO CAF HAG CONECT CAF 3 CAG CAM HAF CONECT CAM 3 CAF CBA HAM CONECT CBA 3 CBB CAM CAN CONECT CAN 3 CBA CAI HAN CONECT CAI 3 CAN CAL HAI CONECT CAL 3 CAI CAX HAL CONECT CAX 3 CBB CAL NAS CONECT NAS 3 CAX CAU HNAS CONECT CAU 3 NAS OAE NAT CONECT OAE 1 CAU CONECT NAT 3 CAU CAZ HNAT CONECT CAZ 3 NAT CAQ NBC CONECT CAQ 3 CAZ CAY HAQ CONECT CAY 3 CAQ CBD NAR CONECT CBD 4 CAY CAB CAC CAA CONECT CAB 4 CBD HAB HABA HABB CONECT CAC 4 CBD HAC HACA HACB CONECT CAA 4 CBD HAA HAAA HAAB CONECT NAR 2 CAY NBC CONECT NBC 3 CAZ NAR CAW CONECT CAW 3 NBC CAP CAK CONECT CAP 3 CAW CAV HAP CONECT CAK 3 CAW CAH HAK CONECT CAH 3 CAK CAJ HAH CONECT CAJ 3 CAH CAV HAJ CONECT CAV 3 CAP CAJ NAD CONECT NAD 3 CAV HNAD HNAA CONECT HAO 1 CAO CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HNAS 1 NAS CONECT HNAT 1 NAT CONECT HAQ 1 CAQ CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HNAD 1 NAD CONECT HNAA 1 NAD END HET 1AU 55 HETSYN 1AU 1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-n HETSYN 2 1AU aphthalen-1-yl-urea HETNAM 1AU 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-na HETNAM 2 1AU phthalen-1-ylurea FORMUL 1AU C24 H25 N5 O1 RESIDUE 1AV 30 CONECT N7 3 C6 H1 H2 CONECT C6 3 N7 N1 N5 CONECT N1 2 C6 C2 CONECT N5 2 C6 C4 CONECT C4 3 N5 N8 C3 CONECT N8 3 C4 C12 C9 CONECT C12 3 N8 C11 H3 CONECT C11 3 C12 N10 H4 CONECT N10 2 C11 C9 CONECT C9 3 N8 N10 H5 CONECT C3 3 C4 N13 C2 CONECT N13 2 C3 C14 CONECT C14 3 N13 S15 C16 CONECT S15 2 C14 C2 CONECT C2 3 N1 C3 S15 CONECT C16 3 C14 C21 C17 CONECT C21 3 C16 N20 H6 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H7 CONECT C18 3 C19 C17 H8 CONECT C17 3 C16 C18 H9 CONECT H1 1 N7 CONECT H2 1 N7 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C9 CONECT H6 1 C21 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 C17 END HET 1AV 30 HETNAM 1AV 7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4- HETNAM 2 1AV d]pyrimidin-5-amine FORMUL 1AV C13 H9 N7 S1 RESIDUE 1AW 49 CONECT CBB 3 CBA CAX HBB CONECT CBA 3 CBB CAN HBA CONECT CAN 3 CBA CAI HAN CONECT CAI 3 CAN CAL HAI CONECT CAL 3 CAI CAX HAL CONECT CAX 3 CBB CAL NAS CONECT NAS 3 CAX CAU HNAS CONECT CAU 3 NAS OAE NAT CONECT OAE 1 CAU CONECT NAT 3 CAU CAZ HNAT CONECT CAZ 3 NAT CAQ NBC CONECT CAQ 3 CAZ CAY HAQ CONECT CAY 3 CAQ CBD NAR CONECT CBD 4 CAY CAB CAC CAA CONECT CAB 4 CBD HAB HABA HABB CONECT CAC 4 CBD HAC HACA HACB CONECT CAA 4 CBD HAA HAAA HAAB CONECT NAR 2 CAY NBC CONECT NBC 3 CAZ NAR CAW CONECT CAW 3 NBC CAP CAK CONECT CAP 3 CAW CAV HAP CONECT CAK 3 CAW CAH HAK CONECT CAH 3 CAK CAJ HAH CONECT CAJ 3 CAH CAV HAJ CONECT CAV 3 CAP CAJ NAD CONECT NAD 3 CAV HNAD HNAA CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAN 1 CAN CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HNAS 1 NAS CONECT HNAT 1 NAT CONECT HAQ 1 CAQ CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HNAD 1 NAD CONECT HNAA 1 NAD END HET 1AW 49 HETSYN 1AW 1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-p HETSYN 2 1AW henyl-urea HETNAM 1AW 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-ph HETNAM 2 1AW enylurea FORMUL 1AW C20 H23 N5 O1 RESIDUE 1AX 25 CONECT OAA 2 CAE H1 CONECT CAE 4 OAA CAJ H2 H3 CONECT CAJ 4 CAE OAC CAG H4 CONECT OAC 2 CAJ H5 CONECT CAG 4 CAJ OAI H6 H7 CONECT OAI 2 CAG CAH CONECT CAH 4 OAI CAK H8 H9 CONECT CAK 4 CAH OAD CAF H10 CONECT OAD 2 CAK H11 CONECT CAF 4 CAK OAB H12 H13 CONECT OAB 2 CAF H14 CONECT H1 1 OAA CONECT H2 1 CAE CONECT H3 1 CAE CONECT H4 1 CAJ CONECT H5 1 OAC CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAH CONECT H10 1 CAK CONECT H11 1 OAD CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 OAB END HET 1AX 25 HETNAM 1AX (2R,2'R)-3,3'-oxydipropane-1,2-diol FORMUL 1AX C6 H14 O5 RESIDUE 1AY 64 CONECT C3 3 C5 C4 N2 CONECT C5 3 C3 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C4 3 C3 N25 N9 CONECT N2 2 C3 C1 CONECT CL8 1 C7 CONECT C7 3 C6 CL8 C1 CONECT C1 3 N2 C7 H3 CONECT N25 2 C4 C23 CONECT C23 3 N25 C24 C21 CONECT C24 4 C23 H4 H5 H6 CONECT N9 2 C4 C10 CONECT C10 3 N9 C21 N11 CONECT C21 3 C23 C10 CL2 CONECT CL2 1 C21 CONECT N11 3 C10 C12 H7 CONECT C12 4 N11 C13 H8 H9 CONECT C13 4 C12 C14 N15 H10 CONECT C14 3 C13 C26 C30 CONECT C26 3 C14 C27 H11 CONECT C27 3 C26 C28 H12 CONECT C28 3 C27 C29 H13 CONECT C29 3 C28 C30 H14 CONECT C30 3 C14 C29 H15 CONECT N15 3 C13 C16 H16 CONECT C16 4 N15 C17 H18 H19 CONECT C17 4 C16 C18 H20 H21 CONECT C18 4 C17 C19 H22 H23 CONECT C19 4 C18 C31 H24 H25 CONECT C31 3 C19 C36 C32 CONECT C36 3 C31 C35 H26 CONECT C35 3 C36 C34 H27 CONECT C34 3 C35 C33 H28 CONECT C33 3 C34 C32 H29 CONECT C32 3 C31 C33 H30 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C1 CONECT H4 1 C24 CONECT H5 1 C24 CONECT H6 1 C24 CONECT H7 1 N11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C26 CONECT H12 1 C27 CONECT H13 1 C28 CONECT H14 1 C29 CONECT H15 1 C30 CONECT H16 1 N15 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C36 CONECT H27 1 C35 CONECT H28 1 C34 CONECT H29 1 C33 CONECT H30 1 C32 END HET 1AY 64 HETNAM 1AY (1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpy HETNAM 2 1AY rimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-d HETNAM 3 1AY iamine FORMUL 1AY C28 H29 Cl2 N5 RESIDUE 1AZ 47 CONECT O1 1 C5 CONECT C5 3 O1 N1 C6 CONECT N1 3 C5 C4 C15 CONECT C4 4 N1 C3 H41C H42C CONECT C3 3 C4 C2 C16 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 CL1 C18 CONECT CL1 1 C1 CONECT C16 3 C3 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C1 C17 CL2 CONECT CL2 1 C18 CONECT C6 3 C5 N2 C13 CONECT N2 3 C6 C7 C8 CONECT C7 4 N2 H71C H72C H73C CONECT C8 3 N2 N4 N3 CONECT N4 2 C8 C13 CONECT C13 3 C6 N4 N5 CONECT N5 3 C13 C14 C15 CONECT C14 4 N5 H141 H142 H143 CONECT C15 3 N1 N5 O3 CONECT O3 1 C15 CONECT N3 3 C8 C9 C12 CONECT C9 4 N3 C10 H91C H92C CONECT C10 4 C9 O2 H101 H102 CONECT O2 2 C10 C11 CONECT C11 4 O2 C12 H111 H112 CONECT C12 4 N3 C11 H121 H122 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 END HET 1AZ 47 HETNAM 1AZ 1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3, HETNAM 2 1AZ 7-dihydro-1H-purine-2,6-dione FORMUL 1AZ C18 H19 Cl2 N5 O3 RESIDUE 1B0 59 CONECT O24 1 C23 CONECT C23 3 O24 N4 C25 CONECT N4 3 C23 C5 H4 CONECT C5 4 N4 C13 C6 H5 CONECT C13 3 C5 N15 O14 CONECT N15 3 C13 C17 C16 CONECT C17 3 N15 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C16 4 N15 H161 H162 H163 CONECT O14 1 C13 CONECT C6 4 C5 C7 H61C H62C CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT C25 4 C23 C1 H251 H252 CONECT C1 3 C25 C26 C2 CONECT C26 3 C1 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 N3 CONECT N3 3 C27 C2 H3 CONECT C2 3 C1 N3 C32 CONECT C32 4 C2 H321 H322 H323 CONECT H4 1 N4 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H3 1 N3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET 1B0 59 HETNAM 1B0 N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHEN HETNAM 2 1B0 YL-L-PHENYLALANINAMIDE FORMUL 1B0 C27 H27 N3 O2 RESIDUE 1B1 45 CONECT C1 4 N1 C4 C5 N17 CONECT N1 2 C1 C2 CONECT C2 3 N1 N3 C18 CONECT C4 4 C1 C13 C12 H4 CONECT C5 3 C1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N3 3 C2 H31N H32N CONECT C11 4 C18 H111 H112 H113 CONECT C13 4 C4 C12 H131 H132 CONECT C12 4 C4 C13 H121 H122 CONECT C14 3 C7 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 N5 H17 CONECT C19 3 C14 N5 H19 CONECT C21 2 C16 C22 CONECT N17 2 C1 C18 CONECT N5 2 C17 C19 CONECT C18 3 C2 C11 N17 CONECT C22 2 C21 C23 CONECT C23 4 C22 H231 H232 H233 CONECT H4 1 C4 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET 1B1 45 HETNAM 1B1 (2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyrid HETNAM 2 1B1 in-3-yl)phenyl]-2H-imidazol-4-amine FORMUL 1B1 C21 H20 N4 RESIDUE 1B2 44 CONECT O8 1 C4 CONECT C4 3 O8 C3 N5 CONECT C3 4 C4 C2 N7 H1 CONECT C2 4 C3 C1 O6 H2 CONECT C1 4 C2 H3 H4 H5 CONECT O6 2 C2 H6 CONECT N7 3 C3 H7 H8 CONECT N5 3 C4 S9 H10 CONECT S9 4 N5 O10 O11 C12 CONECT O10 1 S9 CONECT O11 1 S9 CONECT C12 3 S9 C13 C17 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 C16 H13 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H14 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C26 C21 CONECT C26 3 C20 N25 H16 CONECT N25 3 C26 N24 H17 CONECT N24 2 N25 C21 CONECT C21 3 C20 N24 C22 CONECT C22 3 C21 C23 H18 CONECT C23 3 C18 C22 H19 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 O6 CONECT H7 1 N7 CONECT H8 1 N7 CONECT H10 1 N5 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 C26 CONECT H17 1 N25 CONECT H18 1 C22 CONECT H19 1 C23 END HET 1B2 44 HETNAM 1B2 N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide FORMUL 1B2 C17 H18 N4 O4 S1 RESIDUE 1B3 47 CONECT CL2 1 C25 CONECT C25 3 CL2 N24 N26 CONECT N24 2 C25 C22 CONECT N26 2 C25 C27 CONECT C27 3 N26 N28 C21 CONECT N28 3 C27 H1 H2 CONECT C21 3 C27 C22 C20 CONECT C22 3 N24 C21 C23 CONECT C23 3 C22 C18 H3 CONECT C20 3 C21 C19 H4 CONECT C19 3 C20 C18 H5 CONECT C18 3 C23 C19 C16 CONECT C16 3 C18 C17 C15 CONECT C17 3 C16 C12 H6 CONECT C15 3 C16 C14 H7 CONECT C14 3 C15 C13 H8 CONECT C13 3 C14 C12 H9 CONECT C12 3 C17 C13 S9 CONECT S9 4 C12 O10 O11 N5 CONECT O10 1 S9 CONECT O11 1 S9 CONECT N5 3 S9 C4 H10 CONECT C4 3 N5 O8 C3 CONECT O8 1 C4 CONECT C3 4 C4 N7 C2 H11 CONECT N7 3 C3 H12 H13 CONECT C2 4 C3 C1 O6 H15 CONECT C1 4 C2 H16 H17 H18 CONECT O6 2 C2 H19 CONECT H1 1 N28 CONECT H2 1 N28 CONECT H3 1 C23 CONECT H4 1 C20 CONECT H5 1 C19 CONECT H6 1 C17 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C13 CONECT H10 1 N5 CONECT H11 1 C3 CONECT H12 1 N7 CONECT H13 1 N7 CONECT H15 1 C2 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 O6 END HET 1B3 47 HETNAM 1B3 N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl} HETNAM 2 1B3 -L-threoninamide FORMUL 1B3 C18 H18 Cl1 N5 O4 S1 RESIDUE 1B4 49 CONECT C1 3 C4 C11 C15 CONECT N2 2 C3 C6 CONECT C3 3 N2 C4 H1 CONECT C4 3 C1 C3 N5 CONECT N5 2 C4 C7 CONECT C6 3 N2 C7 N10 CONECT C7 3 N5 C6 C8 CONECT C8 3 C7 C9 C22 CONECT C9 3 C8 N10 H2 CONECT N10 3 C6 C9 H3 CONECT C11 3 C1 C12 H4 CONECT C12 3 C11 C13 O16 CONECT C13 3 C12 C14 O18 CONECT C14 3 C13 C15 O20 CONECT C15 3 C1 C14 H5 CONECT O16 2 C12 C17 CONECT C17 4 O16 H6 H7 H8 CONECT O18 2 C13 C19 CONECT C19 4 O18 H9 H10 H11 CONECT O20 2 C14 C21 CONECT C21 4 O20 H12 H13 H14 CONECT C22 3 C8 N23 O24 CONECT N23 3 C22 C25 H15 CONECT O24 1 C22 CONECT C25 4 N23 C26 C27 H16 CONECT C26 4 C25 H17 H18 H19 CONECT C27 4 C25 H20 H21 H22 CONECT H1 1 C3 CONECT H2 1 C9 CONECT H3 1 N10 CONECT H4 1 C11 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 N23 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C27 END HET 1B4 49 HETNAM 1B4 N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2 HETNAM 2 1B4 ,3-b]pyrazine-7-carboxamide FORMUL 1B4 C19 H22 N4 O4 RESIDUE 1B5 43 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 N3 C10 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 N6 N9 CONECT N6 2 C1 C5 CONECT C7 3 C4 C8 C11 CONECT C8 3 C7 N9 H2 CONECT N9 3 C5 C8 H3 CONECT C10 3 C2 N15 C18 CONECT C11 3 C7 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H4 CONECT C14 4 N13 C25 C26 H5 CONECT N15 2 C10 N16 CONECT N16 3 N15 C17 C23 CONECT C17 3 N16 C18 C19 CONECT C18 3 C10 C17 C22 CONECT C19 3 C17 C20 H6 CONECT C20 3 C19 C21 CL2 CONECT C21 3 C20 C22 H7 CONECT C22 3 C18 C21 H8 CONECT C23 4 N16 H9 H10 H11 CONECT CL2 1 C20 CONECT C25 4 C14 H12 H13 H14 CONECT C26 4 C14 H15 H16 H17 CONECT H1 1 C1 CONECT H2 1 C8 CONECT H3 1 N9 CONECT H4 1 N13 CONECT H5 1 C14 CONECT H6 1 C19 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C26 END HET 1B5 43 HETNAM 1B5 2-(6-chloro-1-methyl-1H-indazol-3-yl)-N-(propan-2-yl)-5 HETNAM 2 1B5 H-pyrrolo[2,3-b]pyrazine-7-carboxamide FORMUL 1B5 C18 H17 Cl1 N6 O1 RESIDUE 1B6 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H1 CONECT C3 3 C2 N4 C10 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C7 CONECT C6 3 N1 C5 N9 CONECT C7 3 C5 C8 C11 CONECT C8 3 C7 N9 H2 CONECT N9 3 C6 C8 H3 CONECT C10 3 C3 N17 C20 CONECT C11 3 C7 N12 O13 CONECT N12 3 C11 C14 H4 CONECT O13 1 C11 CONECT C14 4 N12 C15 C16 C21 CONECT C15 4 C14 H5 H6 H7 CONECT C16 4 C14 H8 H9 H10 CONECT N17 2 C10 C18 CONECT C18 3 N17 N19 H11 CONECT N19 3 C18 C20 C22 CONECT C20 3 C10 N19 C25 CONECT C21 4 C14 H12 H13 H14 CONECT C22 4 N19 C23 H15 H16 CONECT C23 4 C22 C24 H17 H18 CONECT C24 4 C23 C25 H19 H20 CONECT C25 4 C20 C24 H21 H22 CONECT H1 1 C2 CONECT H2 1 C8 CONECT H3 1 N9 CONECT H4 1 N12 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C25 END HET 1B6 47 HETNAM 1B6 N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin HETNAM 2 1B6 -1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide FORMUL 1B6 C18 H22 N6 O1 RESIDUE 1B7 52 CONECT C1 3 C6 C2 H1 CONECT C3 3 C4 C10 C2 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 CL1 CONECT C7 4 C8 C2 H4 H5 CONECT C8 4 C7 C11 C12 N9 CONECT C10 3 C3 N9 N13 CONECT C11 4 C8 H6 H7 H8 CONECT C12 4 C8 H9 H10 H11 CONECT C15 3 C14 O17 O16 CONECT C18 4 C19 C14 H12 H13 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 S21 H14 CONECT C23 3 C19 C22 C24 CONECT CL1 1 C6 CONECT C2 3 C1 C3 C7 CONECT N9 2 C8 C10 CONECT N13 3 C10 C14 H15 CONECT C14 4 C15 C18 N13 H16 CONECT O17 1 C15 CONECT O16 2 C15 H17 CONECT S21 2 C20 C22 CONECT C22 3 C23 S21 H18 CONECT C24 4 C23 C26 H19 H20 CONECT C26 4 C24 C27 H21 H22 CONECT C27 4 C26 H23 H24 H25 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C20 CONECT H15 1 N13 CONECT H16 1 C14 CONECT H17 1 O16 CONECT H18 1 C22 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C27 END HET 1B7 52 HETNAM 1B7 N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3 HETNAM 2 1B7 -(4-propylthiophen-3-yl)-L-alanine FORMUL 1B7 C21 H25 Cl1 N2 O2 S1 RESIDUE 1B8 50 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C7 3 C2 C6 H3 CONECT C6 3 C7 C5 C11 CONECT C5 3 C4 C6 C8 CONECT C11 4 C6 C10 H4 H5 CONECT C10 4 C11 C29 C28 N9 CONECT C29 4 C10 H6 H7 H8 CONECT C28 4 C10 H9 H10 H11 CONECT N9 2 C10 C8 CONECT C8 3 C5 N9 N12 CONECT N12 3 C8 C13 H12 CONECT C13 4 N12 C25 C14 H13 CONECT C25 3 C13 O26 O27 CONECT O26 2 C25 H14 CONECT O27 1 C25 CONECT C14 4 C13 C15 H15 H16 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 BR1 S17 CONECT BR1 1 C16 CONECT S17 2 C16 C18 CONECT C18 3 S17 C19 H17 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 N22 H18 CONECT N22 3 C21 N23 H19 CONECT N23 2 N22 C24 CONECT C24 3 C20 N23 H20 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C29 CONECT H7 1 C29 CONECT H8 1 C29 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C28 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H14 1 O26 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C18 CONECT H18 1 C21 CONECT H19 1 N22 CONECT H20 1 C24 END HET 1B8 50 HETNAM 1B8 3-[2-bromo-4-(1H-pyrazol-4-yl)thiophen-3-yl]-N-(6-chlor HETNAM 2 1B8 o-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine FORMUL 1B8 C21 H20 Br1 Cl1 N4 O2 S1 RESIDUE 1B9 43 CONECT CL1 1 C6 CONECT C6 3 CL1 C5 C1 CONECT C5 3 C6 C4 H1 CONECT C4 3 C5 C3 H2 CONECT C1 3 C6 C2 H3 CONECT C2 3 C1 C3 C7 CONECT C3 3 C4 C2 C10 CONECT C7 4 C2 C8 H4 H5 CONECT C8 4 C7 C11 C12 N9 CONECT C11 4 C8 H6 H7 H8 CONECT C12 4 C8 H9 H10 H11 CONECT N9 2 C8 C10 CONECT C10 3 C3 N9 N13 CONECT N13 3 C10 C14 H12 CONECT C14 4 N13 C15 C18 H13 CONECT C15 3 C14 O17 O16 CONECT O17 1 C15 CONECT O16 2 C15 H14 CONECT C18 4 C14 C19 H15 H16 CONECT C19 3 C18 C23 C20 CONECT C23 3 C19 BR2 C22 CONECT BR2 1 C23 CONECT C20 3 C19 S21 H17 CONECT S21 2 C20 C22 CONECT C22 3 C23 S21 H18 CONECT H1 1 C5 CONECT H2 1 C4 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 N13 CONECT H13 1 C14 CONECT H14 1 O16 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C22 END HET 1B9 43 HETNAM 1B9 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-d HETNAM 2 1B9 ihydroisoquinolin-1-yl)-L-alanine FORMUL 1B9 C18 H18 Br1 Cl1 N2 O2 S1 RESIDUE 1BA 41 CONECT N1 3 C8 N2 HN1 CONECT C4 3 C5 C17 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C16 CONECT C8 4 N1 C7 H81 H82 CONECT C10 3 C15 C9 C11 CONECT C13 3 C12 O2 C14 CONECT C15 3 C10 C14 H15 CONECT C17 3 C4 C16 H17 CONECT C1 4 C2 H11A H12A H13 CONECT C2 4 C4 C1 C3 H2 CONECT C3 4 C2 H31 H32 H33 CONECT N2 3 N1 C9 HN2 CONECT C9 3 C10 N2 O1 CONECT O1 1 C9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT O2 2 C13 HO2 CONECT C14 3 C13 C15 H14 CONECT C16 3 C7 C17 H16 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O2 CONECT H14 1 C14 CONECT H16 1 C16 END HET 1BA 41 HETNAM 1BA 4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE FORMUL 1BA C17 H20 N2 O2 RESIDUE 1BB 53 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C9 4 C3 C10 H4 H5 CONECT C10 4 C9 N11 C27 C28 CONECT N11 2 C10 C12 CONECT C12 3 C4 N11 N13 CONECT N13 3 C12 C14 H6 CONECT C14 4 N13 C15 C7 H7 CONECT C15 4 C14 C26 H8 H9 CONECT C27 4 C10 H10 H11 H12 CONECT C28 4 C10 H13 H14 H15 CONECT C7 3 C14 N8 N24 CONECT N8 3 C7 C11 H16 CONECT C11 3 N8 C13 H17 CONECT C13 3 C11 C19 C8 CONECT C19 3 C13 N24 O25 CONECT N24 2 C7 C19 CONECT O25 1 C19 CONECT C26 3 C15 C29 C33 CONECT C29 3 C26 C30 H18 CONECT C30 3 C29 C31 H19 CONECT C31 3 C30 C32 H20 CONECT C32 3 C31 C33 H21 CONECT C33 3 C26 C32 H22 CONECT C8 2 C13 N9 CONECT N9 1 C8 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 N13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 N8 CONECT H17 1 C11 CONECT H18 1 C29 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C32 CONECT H22 1 C33 END HET 1BB 53 HETNAM 1BB 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinoli HETNAM 2 1BB n-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidin HETNAM 3 1BB e-5-carbonitrile FORMUL 1BB C24 H22 Cl1 N5 O1 RESIDUE 1BC 65 CONECT CL1 1 C1 CONECT C1 3 CL1 C6 C2 CONECT C6 3 C1 C5 H1 CONECT C5 3 C6 C4 H2 CONECT C4 3 C5 C12 C3 CONECT C12 3 C4 N11 N13 CONECT N11 3 C12 C10 H3 CONECT C10 4 N11 C28 C27 C9 CONECT C28 4 C10 H4 H5 H6 CONECT C27 4 C10 H7 H8 H9 CONECT C9 4 C10 C3 H10 H11 CONECT C3 3 C4 C9 C2 CONECT C2 3 C1 C3 H12 CONECT N13 2 C12 C14 CONECT C14 4 N13 C15 C30 H13 CONECT C15 4 C14 C11 H14 H15 CONECT C11 3 C15 C13 C18 CONECT C13 3 C11 C16 C23 CONECT C16 3 C13 S17 H16 CONECT S17 2 C16 C18 CONECT C18 3 C11 S17 C19 CONECT C19 4 C18 C20 H17 H18 CONECT C20 4 C19 C21 H19 H20 CONECT C21 4 C20 H21 H22 H23 CONECT C23 3 C13 C24 C29 CONECT C24 3 C23 N25 H24 CONECT N25 3 C24 N26 H25 CONECT N26 2 N25 C29 CONECT C29 3 C23 N26 H26 CONECT C30 3 C14 N31 N35 CONECT N31 2 C30 C32 CONECT C32 3 N31 C33 O36 CONECT C33 4 C32 C34 H27 H28 CONECT C34 3 C33 N35 H29 CONECT N35 2 C30 C34 CONECT O36 1 C32 CONECT H1 1 C6 CONECT H2 1 C5 CONECT H3 1 N11 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C28 CONECT H7 1 C27 CONECT H8 1 C27 CONECT H9 1 C27 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C2 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C24 CONECT H25 1 N25 CONECT H26 1 C29 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C34 END HET 1BC 65 HETNAM 1BC 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoqu HETNAM 2 1BC inolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4 HETNAM 3 1BC -yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one FORMUL 1BC C27 H29 Cl1 N6 O1 S1 RESIDUE 1BD 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 N8 H7 CONECT N8 2 C7 O9 CONECT O9 2 N8 C10 CONECT C10 4 O9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HO14 CONECT C15 4 C4 F16 F17 F18 CONECT F16 1 C15 CONECT F17 1 C15 CONECT F18 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO14 1 O14 END HET 1BD 28 HETSYN 1BD (E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic HETSYN 2 1BD acid HETNAM 1BD 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino) HETNAM 2 1BD oxy]propanoic acid FORMUL 1BD C11 H10 F3 N1 O3 RESIDUE 1BE 59 CONECT CL1 1 C1 CONECT C1 3 CL1 C6 C2 CONECT C6 3 C1 C5 H1 CONECT C5 3 C6 C4 H2 CONECT C4 3 C5 C12 C3 CONECT C12 3 C4 N11 N13 CONECT N11 2 C12 C10 CONECT C10 4 N11 C28 C27 C9 CONECT C28 4 C10 H3 H4 H5 CONECT C27 4 C10 H6 H7 H8 CONECT C9 4 C10 C3 H9 H10 CONECT C3 3 C4 C9 C2 CONECT C2 3 C1 C3 H11 CONECT N13 3 C12 C14 H12 CONECT C14 4 N13 C15 C7 H13 CONECT C15 4 C14 C11 H14 H15 CONECT C7 3 C14 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 H16 CONECT C11 3 C15 C13 C18 CONECT C13 3 C11 C16 C23 CONECT C16 3 C13 S17 H17 CONECT S17 2 C16 C18 CONECT C18 3 C11 S17 C19 CONECT C19 4 C18 C20 H18 H19 CONECT C20 4 C19 C21 H20 H21 CONECT C21 4 C20 H22 H23 H24 CONECT C23 3 C13 C24 C29 CONECT C24 3 C23 N25 H25 CONECT N25 3 C24 N26 H26 CONECT N26 2 N25 C29 CONECT C29 3 C23 N26 H27 CONECT H1 1 C6 CONECT H2 1 C5 CONECT H3 1 C28 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C27 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C2 CONECT H12 1 N13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 O9 CONECT H17 1 C16 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C24 CONECT H26 1 N25 CONECT H27 1 C29 END HET 1BE 59 HETNAM 1BE N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3 HETNAM 2 1BE -[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine FORMUL 1BE C24 H27 Cl1 N4 O2 S1 RESIDUE 1BF 50 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C7 3 C2 C6 H3 CONECT C6 3 C7 C5 C11 CONECT C5 3 C4 C6 C8 CONECT C11 4 C6 C10 H4 H5 CONECT C10 4 C11 C28 C29 N9 CONECT C28 4 C10 H6 H7 H8 CONECT C29 4 C10 H9 H10 H11 CONECT N9 2 C10 C8 CONECT C8 3 C5 N9 N12 CONECT N12 3 C8 C13 H12 CONECT C13 4 N12 C25 C14 H13 CONECT C25 3 C13 O26 O27 CONECT O26 2 C25 H14 CONECT O27 1 C25 CONECT C14 4 C13 C15 H15 H16 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 S17 H17 CONECT S17 2 C16 C18 CONECT C18 3 S17 C19 H18 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 N22 H19 CONECT N22 3 C21 N23 H20 CONECT N23 2 N22 C24 CONECT C24 3 C20 N23 H21 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C28 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 C29 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H14 1 O26 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C16 CONECT H18 1 C18 CONECT H19 1 C21 CONECT H20 1 N22 CONECT H21 1 C24 END HET 1BF 50 HETNAM 1BF N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3 HETNAM 2 1BF -[4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine FORMUL 1BF C21 H21 Cl1 N4 O2 S1 RESIDUE 1BG 83 CONECT N2 3 C1 C3 H4 CONECT C1 4 N2 H1 H2 H3 CONECT C3 4 N2 C5 C6 H6 CONECT C5 4 C3 H7 H8 H9 CONECT C6 3 C3 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H10 CONECT C9 4 N8 C17 C11 H11 CONECT C17 3 C9 O18 N19 CONECT O18 1 C17 CONECT C11 4 C9 C16 C12 H12 CONECT C16 4 C11 C15 H21 H22 CONECT C15 4 C16 C14 H19 H20 CONECT C14 4 C15 C13 H17 H18 CONECT C13 4 C14 C12 H15 H16 CONECT C12 4 C11 C13 H13 H14 CONECT N19 3 C17 C20 C28 CONECT C20 4 N19 C21 H23 H24 CONECT C21 4 C20 C23 N26 H25 CONECT C23 4 C21 C24 H26 H27 CONECT C24 4 C23 C25 H28 H29 CONECT C25 4 C24 N26 H30 H31 CONECT N26 3 C21 C25 C27 CONECT C27 4 N26 C28 H33 H34 CONECT C28 4 N19 C27 C30 H35 CONECT C30 3 C28 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C33 H36 CONECT C33 4 N32 C34 C42 H37 CONECT C34 4 C33 C35 H38 H39 CONECT C35 4 C34 C36 H40 H41 CONECT C36 4 C35 C37 H42 H43 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H44 CONECT C39 3 C38 C40 H45 CONECT C40 3 C39 C41 H46 CONECT C41 3 C40 C42 H47 CONECT C42 3 C33 C37 C41 CONECT H4 1 N2 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 N8 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C25 CONECT H31 1 C25 CONECT H33 1 C27 CONECT H34 1 C27 CONECT H35 1 C28 CONECT H36 1 N32 CONECT H37 1 C33 CONECT H38 1 C34 CONECT H39 1 C34 CONECT H40 1 C35 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C36 CONECT H44 1 C38 CONECT H45 1 C39 CONECT H46 1 C40 CONECT H47 1 C41 END HET 1BG 83 HETNAM 1BG (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)ami HETNAM 2 1BG no]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oc HETNAM 3 1BG tahydropyrrolo[1,2-a]pyrazine-3-carboxamide FORMUL 1BG C30 H45 N5 O3 RESIDUE 1BH 67 CONECT C1 4 C21 O1 H11 H12 CONECT C3 3 N1 O1 O2 CONECT O4 1 C7 CONECT O5 2 C9 HO5 CONECT C7 3 O4 C6 N3 CONECT C8 4 C9 N3 C81 H8 CONECT C9 4 O5 C8 CC H9 CONECT C21 3 C1 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT N1 3 C3 C4 HN1 CONECT C4 4 N1 C41 C5 H4 CONECT C41 4 C4 H411 H412 H413 CONECT C5 3 C4 O3 N2 CONECT O3 1 C5 CONECT N2 3 C5 CD C6 CONECT CD 4 N2 CG HD1 HD2 CONECT C6 4 C7 N2 C61 H6 CONECT C61 4 C6 CG H611 H612 CONECT CG 4 CD C61 HG1 HG2 CONECT N3 3 C7 C8 HN3 CONECT C81 4 C8 C82 H811 H812 CONECT C82 3 C81 C83 C87 CONECT C83 3 C82 C84 H83 CONECT C87 3 C82 C86 H87 CONECT C84 3 C83 C85 H84 CONECT C86 3 C87 C85 H86 CONECT C85 3 C84 C86 H85 CONECT CC 4 C9 HC1 HC2 HC3 CONECT O1 2 C1 C3 CONECT C26 3 C21 C25 H26 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT O2 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO5 1 O5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT HD1 1 CD CONECT HD2 1 CD CONECT H6 1 C6 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN3 1 N3 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H83 1 C83 CONECT H87 1 C87 CONECT H84 1 C84 CONECT H86 1 C86 CONECT H85 1 C85 CONECT HC1 1 CC CONECT HC2 1 CC CONECT HC3 1 CC CONECT H26 1 C26 CONECT H23 1 C23 CONECT H25 1 C25 END HET 1BH 67 HETNAM 1BH N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL FORMUL 1BH C26 H33 N3 O5 RESIDUE 1BI 74 CONECT C1 3 C2 C6 C21 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT N7 3 C3 C8 C24 CONECT C8 3 N7 C9 C16 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 C15 H4 CONECT C11 4 C10 C12 H5 H6 CONECT C12 4 C11 C13 H7 H8 CONECT C13 4 C12 C14 H9 H10 CONECT C14 4 C13 C15 H11 H12 CONECT C15 4 C10 C14 H13 H14 CONECT C16 3 C8 C17 C20 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 O19 H16 CONECT O19 2 C18 C20 CONECT C20 3 C16 O19 H17 CONECT C21 3 C1 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 S36 H18 CONECT C24 4 N7 C25 H19 H20 CONECT C25 3 C24 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 C32 CONECT C28 4 N27 C29 H21 H22 CONECT C29 4 C28 O30 H23 H24 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H25 H26 CONECT C32 4 N27 C31 H27 H28 CONECT S36 4 N23 O37 O38 C39 CONECT O37 1 S36 CONECT O38 1 S36 CONECT C39 3 S36 C40 C44 CONECT C40 3 C39 C41 H29 CONECT C41 3 C40 C42 H30 CONECT C42 3 C41 C43 H31 CONECT C43 3 C42 C44 H32 CONECT C44 3 C39 C43 H33 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 N23 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C32 CONECT H29 1 C40 CONECT H30 1 C41 CONECT H31 1 C42 CONECT H32 1 C43 CONECT H33 1 C44 END HET 1BI 74 HETNAM 1BI 3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxo HETNAM 2 1BI ethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide FORMUL 1BI C31 H33 N3 O6 S1 RESIDUE 1BJ 42 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 N8 CONECT N3 2 C2 C6 CONECT C4 3 N1 C5 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 N3 C5 N7 CONECT N7 3 C6 N17 C19 CONECT N8 3 C2 C9 H3 CONECT C9 4 N8 C10 C14 H4 CONECT C10 4 C9 C11 H5 H6 CONECT C11 4 C10 C12 H7 H8 CONECT C12 4 C11 C13 O15 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C9 C13 H12 H13 CONECT O15 2 C12 H14 CONECT C16 3 N17 C18 H15 CONECT N17 2 N7 C16 CONECT C18 3 C16 C19 C23 CONECT C19 3 N7 C18 C20 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 H17 CONECT C22 3 C21 C23 H18 CONECT C23 3 C18 C22 H19 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 N8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 O15 CONECT H15 1 C16 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 END HET 1BJ 42 HETNAM 1BJ trans-4-{[4-(1H-indazol-1-yl)pyrimidin-2-yl]amino}cyclo HETNAM 2 1BJ hexanol FORMUL 1BJ C17 H19 N5 O1 RESIDUE 1BK 58 CONECT N1 3 C2 C17 H1 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 N7 N8 CONECT N7 2 C2 C6 CONECT N8 3 C6 N9 C11 CONECT N9 2 N8 C10 CONECT C10 3 N9 C12 H4 CONECT C11 3 N8 C12 C16 CONECT C12 3 C10 C11 C13 CONECT C13 3 C12 C14 O24 CONECT C14 3 C13 C15 H5 CONECT C15 3 C14 C16 H6 CONECT C16 3 C11 C15 H7 CONECT C17 4 N1 C18 C22 H8 CONECT C18 4 C17 C19 H9 H10 CONECT C19 4 C18 C20 H11 H12 CONECT C20 4 C19 C21 O23 H13 CONECT C21 4 C20 C22 H14 H15 CONECT C22 4 C17 C21 H16 H17 CONECT O23 2 C20 H18 CONECT O24 2 C13 C25 CONECT C25 4 O24 C26 H19 H20 CONECT C26 4 C25 C27 H21 H22 CONECT C27 4 C26 S28 H23 H24 CONECT S28 4 C27 C29 O30 O31 CONECT C29 4 S28 H25 H26 H27 CONECT O30 1 S28 CONECT O31 1 S28 CONECT H1 1 N1 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C10 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 O23 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C29 CONECT H26 1 C29 CONECT H27 1 C29 END HET 1BK 58 HETNAM 1BK trans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1H-indazol-1 HETNAM 2 1BK -yl}pyrimidin-2-yl)amino]cyclohexanol FORMUL 1BK C21 H27 N5 O4 S1 RESIDUE 1BL 82 CONECT C2 3 C3 C1 H1 CONECT C3 3 C2 C4 C9 CONECT C5 3 C4 C6 F8 CONECT C4 3 C3 C5 H2 CONECT C10 4 C11 C9 N16 H3 CONECT C11 4 C10 C12 O40 H4 CONECT C12 4 C11 N13 H5 H6 CONECT C9 4 C3 C10 H7 H8 CONECT C1 3 C2 C6 F7 CONECT C6 3 C5 C1 H9 CONECT O24 1 C17 CONECT C17 3 O24 C18 N16 CONECT C18 4 C17 C19 H10 H11 CONECT C19 4 C18 C20 H12 H13 CONECT C20 4 C19 O41 C21 H14 CONECT O41 2 C20 H15 CONECT C21 3 C20 O23 O22 CONECT O23 1 C21 CONECT O22 2 C21 H16 CONECT N16 3 C10 C17 H17 CONECT F8 1 C5 CONECT F7 1 C1 CONECT O40 2 C11 H18 CONECT N13 3 C12 C14 H19 CONECT C14 4 N13 C29 C25 C30 CONECT C29 4 C14 C28 H21 H22 CONECT C28 4 C29 C27 H23 H24 CONECT C27 4 C28 C26 H25 H26 CONECT C26 4 C27 C25 H27 H28 CONECT C25 4 C14 C26 H29 H30 CONECT C30 3 C14 C35 C31 CONECT C35 3 C30 C34 H31 CONECT C34 3 C35 C36 C33 CONECT C36 4 C34 C39 C38 C37 CONECT C39 4 C36 H32 H33 H34 CONECT C38 4 C36 H35 H36 H37 CONECT C37 4 C36 H38 H39 H40 CONECT C33 3 C34 C32 H41 CONECT C32 3 C33 C31 H42 CONECT C31 3 C30 C32 H43 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C6 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 O41 CONECT H16 1 O22 CONECT H17 1 N16 CONECT H18 1 O40 CONECT H19 1 N13 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C35 CONECT H32 1 C39 CONECT H33 1 C39 CONECT H34 1 C39 CONECT H35 1 C38 CONECT H36 1 C38 CONECT H37 1 C38 CONECT H38 1 C37 CONECT H39 1 C37 CONECT H40 1 C37 CONECT H41 1 C33 CONECT H42 1 C32 CONECT H43 1 C31 END HET 1BL 82 HETNAM 1BL (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]a HETNAM 2 1BL mino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino} HETNAM 3 1BL -2-hydroxy-5-oxopentanoic acid FORMUL 1BL C31 H42 F2 N2 O5 RESIDUE 1BM 61 CONECT O21 2 C17 HO21 CONECT C17 3 O21 C13 C14 CONECT C13 3 C17 C16 H13 CONECT C16 3 C13 C15 H16 CONECT C15 3 C16 C19 C11 CONECT C19 4 C15 H191 H192 H193 CONECT C14 3 C17 C11 H14 CONECT C11 3 C15 C14 N3 CONECT N3 3 C11 C2 HN3 CONECT C2 3 N3 N1 C9 CONECT N1 2 C2 C5 CONECT C9 3 C2 C8 H9 CONECT C8 3 C9 N10 N6 CONECT N10 3 C8 C27 HN10 CONECT C27 4 N10 C30 H271 H272 CONECT C30 4 C27 N34 H301 H302 CONECT N34 3 C30 C36 C35 CONECT C36 4 N34 C42 H361 H362 CONECT C42 4 C36 H421 H422 H423 CONECT C35 4 N34 C38 H351 H352 CONECT C38 4 C35 H381 H382 H383 CONECT N6 2 C8 C5 CONECT C5 3 N1 N6 N7 CONECT N7 3 C5 C49 C50 CONECT C49 3 N7 C54 C53 CONECT C54 3 C49 C58 H54 CONECT C53 3 C49 N51 C55 CONECT N51 2 C53 C50 CONECT C50 3 N7 N51 H50 CONECT C55 3 C53 C56 H55 CONECT C56 3 C55 C58 H56 CONECT C58 3 C54 C56 H58 CONECT HO21 1 O21 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H54 1 C54 CONECT H50 1 C50 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H58 1 C58 END HET 1BM 61 HETNAM 1BM 3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL] HETNAM 2 1BM AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL FORMUL 1BM C24 H29 N7 O1 RESIDUE 1BN 22 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 N2 H2 CONECT N1 3 C1 C3 C4 CONECT C3 3 N1 N2 H3 CONECT N2 2 C2 C3 CONECT C4 4 N1 C5 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C8 H6 CONECT C7 3 C5 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C8 C9 H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 1BN 22 HETSYN 1BN 1-BENZYLIMIDAZOLE HETNAM 1BN 1-BENZYL-1H-IMIDAZOLE FORMUL 1BN C10 H10 N2 RESIDUE 1BO 15 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 OH H41 H42 CONECT OH 2 C4 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO 1 OH END HET 1BO 15 HETSYN 1BO BUTAN-1-OL HETNAM 1BO 1-BUTANOL FORMUL 1BO C4 H10 O1 RESIDUE 1BP 12 CONECT BR 1 C1 CONECT C1 4 BR C2 H11 H12 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 H31 H32 H33 CONECT O2 2 C2 HO21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO21 1 O2 END HET 1BP 12 HETNAM 1BP 1-BROMOPROPANE-2-OL FORMUL 1BP C3 H7 Br1 O1 RESIDUE 1BQ 59 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 S15 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 C8 H6 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 N10 C14 CONECT N10 3 C9 N12 H7 CONECT N12 2 N10 C13 CONECT C13 3 N12 C14 H8 CONECT C14 3 C9 C13 S15 CONECT S15 4 N2 C14 O16 O17 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 C6 C19 C23 CONECT C19 3 C18 C20 H9 CONECT C20 3 C19 C21 H10 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H11 CONECT C23 3 C18 C22 H12 CONECT C24 3 C21 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 C34 CONECT C27 4 N26 C28 H13 H14 CONECT C28 4 C27 C29 H15 H16 CONECT C29 4 C28 C30 C33 H17 CONECT C30 4 C29 C31 H18 H19 CONECT C31 4 C30 O32 H20 H21 CONECT O32 2 C31 H22 CONECT C33 4 C29 C34 H23 H24 CONECT C34 4 N26 C33 H25 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 N10 CONECT H8 1 C13 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C31 CONECT H22 1 O32 CONECT H23 1 C33 CONECT H24 1 C33 CONECT H25 1 C34 CONECT H26 1 C34 END HET 1BQ 59 HETNAM 1BQ [4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-diox HETNAM 2 1BQ ido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)ph HETNAM 3 1BQ enyl]methanone FORMUL 1BQ C24 H26 N4 O4 S1 RESIDUE 1BR 55 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 S27 CONECT C3 3 N2 C4 C20 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C19 CONECT N7 3 C6 C8 H6 CONECT C8 4 N7 C9 H7 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C12 H10 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H11 CONECT C14 3 C9 C13 H12 CONECT C15 4 C12 C16 C17 C18 CONECT C16 4 C15 H13 H14 H15 CONECT C17 4 C15 H16 H17 H18 CONECT C18 4 C15 H19 H20 H21 CONECT C19 3 C6 C20 H22 CONECT C20 3 C3 C19 C21 CONECT C21 3 C20 C22 N25 CONECT C22 3 C21 C23 S27 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 N25 CONECT N25 3 C21 N24 C26 CONECT C26 4 N25 H24 H25 H26 CONECT S27 4 N2 C22 O28 O29 CONECT O28 1 S27 CONECT O29 1 S27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 N7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C23 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C26 END HET 1BR 55 HETNAM 1BR N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo HETNAM 2 1BR [4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide FORMUL 1BR C22 H26 N4 O2 S1 RESIDUE 1BS 57 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C9 4 C3 C10 H4 H5 CONECT C10 4 C9 N11 C27 C28 CONECT N11 2 C10 C12 CONECT C12 3 C4 N11 N13 CONECT N13 3 C12 C14 H6 CONECT C14 4 N13 C15 C7 H7 CONECT C15 4 C14 C26 H8 H9 CONECT C27 4 C10 H10 H11 H12 CONECT C28 4 C10 H13 H14 H15 CONECT C7 3 C14 N8 N24 CONECT N8 3 C7 C16 H16 CONECT C19 3 N24 O25 C8 CONECT N24 2 C7 C19 CONECT O25 1 C19 CONECT C26 3 C15 C29 C33 CONECT C29 3 C26 C30 H17 CONECT C30 3 C29 C31 H18 CONECT C31 3 C30 C32 H19 CONECT C32 3 C31 C33 H20 CONECT C33 3 C26 C32 H21 CONECT C8 3 C19 C16 C21 CONECT C16 3 N8 C8 C17 CONECT C17 3 C16 C18 H22 CONECT C18 3 C17 N20 H23 CONECT N20 2 C18 C21 CONECT C21 3 C8 N20 H24 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 N13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 N8 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C31 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C21 END HET 1BS 57 HETNAM 1BS 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinoli HETNAM 2 1BS n-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H HETNAM 3 1BS )-one FORMUL 1BS C26 H24 Cl1 N5 O1 RESIDUE 1BT 50 CONECT N01 1 C02 CONECT C02 2 N01 C03 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 C09 CONECT C06 3 C05 C07 H3 CONECT C07 3 C06 C08 C12 CONECT C08 4 C07 H4 H5 H6 CONECT C09 3 C05 C10 H7 CONECT C10 3 C09 C11 C12 CONECT C11 4 C10 H8 H9 H10 CONECT C12 3 C07 C10 N13 CONECT N13 3 C12 C14 H11 CONECT C14 3 N13 N15 N32 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 C20 CONECT N17 3 C16 C18 H12 CONECT C18 3 N17 N19 H13 CONECT N19 2 C18 C20 CONECT C20 3 C16 N19 C21 CONECT C21 3 C20 N22 N32 CONECT N22 3 C21 C23 H15 CONECT C23 3 N22 C24 C31 CONECT C24 3 C23 C25 H16 CONECT C25 3 C24 N26 C29 CONECT N26 2 C25 C27 CONECT C27 3 N26 S28 H17 CONECT S28 2 C27 C29 CONECT C29 3 C25 S28 C30 CONECT C30 3 C29 C31 H18 CONECT C31 3 C23 C30 H19 CONECT N32 2 C14 C21 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C06 CONECT H4 1 C08 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 N13 CONECT H12 1 N17 CONECT H13 1 C18 CONECT H15 1 N22 CONECT H16 1 C24 CONECT H17 1 C27 CONECT H18 1 C30 CONECT H19 1 C31 END HET 1BT 50 HETNAM 1BT (2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-y HETNAM 2 1BT l]amino}-3,5-dimethylphenyl)prop-2-enenitrile FORMUL 1BT C23 H18 N8 S1 RESIDUE 1BU 68 CONECT C4 3 C5 N3 CAP CONECT C5 3 C4 C6 CAS CONECT C6 3 C5 N1 NAY CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CBA 3 CAA CAQ CAI CONECT CAQ 3 CBA CBE HAQ CONECT CAI 3 CBA CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CBE HAJ CONECT CBE 3 CAQ CAJ NBK CONECT NBK 3 CBE NAV CBG CONECT NAV 2 NBK CBF CONECT CBF 3 NAV CBL CAR CONECT CBL 4 CBF CAC CAD CAB CONECT CAC 4 CBL HAC HACA HACB CONECT CAD 4 CBL HAD HADA HADB CONECT CAB 4 CBL HAB HABA HABB CONECT CAR 3 CBF CBG HAR CONECT CBG 3 NBK CAR NAX CONECT NAX 3 CBG CAZ HNAX CONECT CAZ 3 NAX OAF NAW CONECT OAF 1 CAZ CONECT NAW 3 CAZ CBC HNAW CONECT CBC 3 NAW CAL CAK CONECT CAL 3 CBC CAN HAL CONECT CAN 3 CAL CBD HAN CONECT CAK 3 CBC CAM HAK CONECT CAM 3 CAK CBD HAM CONECT CBD 3 CAN CAM NAY CONECT NAY 3 C6 CBD HNAY CONECT CAS 3 C5 CBB HAS CONECT CBB 3 CAS NAE CAO CONECT NAE 3 CBB HNAE HNAA CONECT CAO 3 CBB CAP HAO CONECT CAP 3 C4 CAO HAP CONECT C2 3 N1 N3 H2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAQ 1 CAQ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAR 1 CAR CONECT HNAX 1 NAX CONECT HNAW 1 NAW CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HNAY 1 NAY CONECT HAS 1 CAS CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT H2 1 C2 END HET 1BU 68 HETSYN 1BU 1-[4-(6-Amino-quinazolin-4-ylamino)-phenyl]-3-(5-tert-b HETSYN 2 1BU utyl-2-m-tolyl-2H-pyrazol-3-yl)-urea HETNAM 1BU 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-b HETNAM 2 1BU utyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL 1BU C29 H30 N8 O1 RESIDUE 1BV 109 CONECT C1 4 C2 C3 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C1 C2 S4 C40 CONECT S4 4 C3 O5 O6 N7 CONECT O5 1 S4 CONECT O6 1 S4 CONECT N7 3 S4 C8 H5 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 C12 N15 CONECT C11 4 C10 C12 H6 H7 CONECT C12 4 C10 C11 C13 H8 CONECT C13 4 C12 C14 H9 H10 CONECT C14 4 C13 C30 H11 H12 CONECT N15 3 C10 C16 H13 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 C19 N22 H14 CONECT C19 4 C18 C20 H15 H16 CONECT C20 4 C19 C21 O41 H17 CONECT C21 4 C20 N22 H18 H19 CONECT N22 3 C18 C21 C23 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C26 N31 H20 CONECT C26 3 C25 C27 H21 CONECT C27 3 C26 C28 H22 CONECT C28 4 C27 C29 H23 H24 CONECT C29 3 C28 C30 H25 CONECT C30 3 C14 C29 H26 CONECT N31 3 C25 C32 H27 CONECT C32 3 N31 O33 C34 CONECT O33 1 C32 CONECT C34 3 C32 N35 C38 CONECT N35 2 C34 N36 CONECT N36 3 N35 C37 C39 CONECT C37 3 N36 C38 H28 CONECT C38 3 C34 C37 H29 CONECT C39 4 N36 H30 H31 H32 CONECT C40 4 C3 H33 H34 H35 CONECT O41 2 C20 C42 CONECT C42 3 O41 C43 C47 CONECT C43 3 C42 C44 H36 CONECT C44 3 C43 N45 O52 CONECT N45 2 C44 C46 CONECT C46 3 N45 C47 C51 CONECT C47 3 C42 C46 C48 CONECT C48 3 C47 C49 H37 CONECT C49 3 C48 C50 H38 CONECT C50 3 C49 C51 O56 CONECT C51 3 C46 C50 C58 CONECT O52 2 C44 C53 CONECT C53 4 O52 C54 C55 H39 CONECT C54 4 C53 H40 H41 H42 CONECT C55 4 C53 H43 H44 H45 CONECT O56 2 C50 C57 CONECT C57 4 O56 H46 H47 H48 CONECT C58 4 C51 H49 H50 H51 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 N7 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 N15 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 N31 CONECT H28 1 C37 CONECT H29 1 C38 CONECT H30 1 C39 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C40 CONECT H34 1 C40 CONECT H35 1 C40 CONECT H36 1 C43 CONECT H37 1 C48 CONECT H38 1 C49 CONECT H39 1 C53 CONECT H40 1 C54 CONECT H41 1 C54 CONECT H42 1 C54 CONECT H43 1 C55 CONECT H44 1 C55 CONECT H45 1 C55 CONECT H46 1 C57 CONECT H47 1 C57 CONECT H48 1 C57 CONECT H49 1 C58 CONECT H50 1 C58 CONECT H51 1 C58 END HET 1BV 109 HETNAM 1BV (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2- HETNAM 2 1BV (propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopro HETNAM 3 1BV pyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]am HETNAM 4 1BV ino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodeca HETNAM 5 1BV hydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadec HETNAM 6 1BV ine-14a(5H)-carboxamide FORMUL 1BV C41 H51 N7 O9 S1 RESIDUE 1BW 36 CONECT C1 4 C2 N5 H1 H2 CONECT C2 4 C1 N2 C3 H3 CONECT N2 3 C2 C7 H4 CONECT C7 3 N2 C8 O7 CONECT C8 4 C7 C9 H5 H6 CONECT O7 1 C7 CONECT C3 4 C2 O3 C4 H7 CONECT O3 2 C3 H8 CONECT C4 4 C3 O4 C5 H9 CONECT O4 2 C4 H10 CONECT C5 4 C4 C6 N5 H11 CONECT C6 4 C5 O6 H12 H13 CONECT O6 2 C6 H14 CONECT N5 3 C1 C5 H15 CONECT C9 4 C8 C10 H17 H18 CONECT C10 4 C9 H19 H20 H21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 N2 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C3 CONECT H8 1 O3 CONECT H9 1 C4 CONECT H10 1 O4 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 O6 CONECT H15 1 N5 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C10 END HET 1BW 36 HETNAM 1BW N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperid HETNAM 2 1BW in-3-yl]butanamide FORMUL 1BW C10 H20 N2 O4 RESIDUE 1BX 30 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 C07 N CONECT C03 3 C04 N O01 CONECT C04 3 C03 C05 H2 CONECT C05 3 C01 C04 C06 CONECT C06 4 C05 H3 H4 H5 CONECT C07 4 C02 C08 H6 H7 CONECT C08 3 C07 C09 C CONECT C09 3 C08 C10 H8 CONECT C10 3 C09 C11 H9 CONECT C11 3 C10 C12 O02 CONECT C12 3 C11 C H10 CONECT C 3 C08 C12 H11 CONECT N 3 C02 C03 O CONECT O01 1 C03 CONECT O02 2 C11 H12 CONECT O 2 N H13 CONECT H1 1 C01 CONECT H2 1 C04 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 C07 CONECT H8 1 C09 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C CONECT H12 1 O02 CONECT H13 1 O END HET 1BX 30 HETNAM 1BX 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one FORMUL 1BX C13 H13 N1 O3 RESIDUE 1BY 29 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N2 H7 CONECT N2 2 C7 C3 CONECT C3 3 C4 N2 N1 CONECT N1 3 C3 C2 HN1 CONECT C2 4 N1 C1 H21 H22 CONECT C1 4 C2 P1 P2 H1 CONECT P1 4 C1 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT P2 4 C1 O4 O5 O6 CONECT O4 2 P2 HO4 CONECT O5 2 P2 HO5 CONECT O6 1 P2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 1BY 29 HETNAM 1BY [2-(PYRIDIN-2-YLAMINO)ETHANE-1,1-DIYL]BIS(PHOSPHONIC AC HETNAM 2 1BY ID) FORMUL 1BY C7 H12 N2 O6 P2 RESIDUE 1BZ 29 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 N1 C6 CONECT N1 3 C2 C3 O2 CONECT C3 3 N1 C4 O1 CONECT C4 3 C3 C5 H3 CONECT C5 3 C1 C4 C13 CONECT O1 1 C3 CONECT C6 4 C2 C10 H5 H6 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C6 C9 C11 CONECT C11 3 C10 C12 H10 CONECT C12 3 C7 C11 H11 CONECT C13 4 C5 H12 H13 H14 CONECT O2 2 N1 H15 CONECT H1 1 C1 CONECT H3 1 C4 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 O2 END HET 1BZ 29 HETNAM 1BZ 6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one FORMUL 1BZ C13 H13 N1 O2 RESIDUE 1C0 65 CONECT C01 4 N02 H1 H2 H3 CONECT N02 3 C01 C03 H4 CONECT C03 3 N02 O04 C05 CONECT O04 1 C03 CONECT C05 3 C03 C06 C30 CONECT C06 3 C05 O07 C34 CONECT O07 2 C06 C08 CONECT C08 3 O07 C09 C30 CONECT C09 3 C08 C10 H5 CONECT C10 3 C09 N11 C28 CONECT N11 3 C10 C12 S24 CONECT C12 4 N11 C13 H6 H7 CONECT C13 3 C12 C14 C23 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 C20 CONECT C16 4 C15 O17 H9 H10 CONECT O17 2 C16 B18 CONECT B18 3 O17 O19 C20 CONECT O19 2 B18 H11 CONECT C20 3 C15 B18 C21 CONECT C21 3 C20 F22 C23 CONECT F22 1 C21 CONECT C23 3 C13 C21 H12 CONECT S24 4 N11 C25 O26 O27 CONECT C25 4 S24 H13 H14 H15 CONECT O26 1 S24 CONECT O27 1 S24 CONECT C28 3 C10 C29 C31 CONECT C29 3 C28 C30 H16 CONECT C30 3 C05 C08 C29 CONECT C31 4 C28 C32 C33 H17 CONECT C32 4 C31 C33 H18 H19 CONECT C33 4 C31 C32 H20 H21 CONECT C34 3 C06 C35 C40 CONECT C35 3 C34 C36 H22 CONECT C36 3 C35 C37 H23 CONECT C37 3 C36 F38 C39 CONECT F38 1 C37 CONECT C39 3 C37 C40 H24 CONECT C40 3 C34 C39 H25 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 N02 CONECT H5 1 C09 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 O19 CONECT H12 1 C23 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C29 CONECT H17 1 C31 CONECT H18 1 C32 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C33 CONECT H22 1 C35 CONECT H23 1 C36 CONECT H24 1 C39 CONECT H25 1 C40 END HET 1C0 65 HETNAM 1C0 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-b HETNAM 2 1C0 enzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-flu HETNAM 3 1C0 orophenyl)-N-methyl-1-benzofuran-3-carboxamide FORMUL 1C0 C28 H25 B1 F2 N2 O6 S1 RESIDUE 1C1 48 CONECT N01 3 C02 H1 H2 CONECT C02 3 N01 N03 N28 CONECT N03 3 C02 C04 H3 CONECT C04 4 N03 C05 H4 H5 CONECT C05 4 C04 C06 C13 H6 CONECT C06 4 C05 C07 H7 H8 CONECT C07 3 C06 C08 C12 CONECT C08 3 C07 C09 H9 CONECT C09 3 C08 C10 H10 CONECT C10 3 C09 C11 H11 CONECT C11 3 C10 C12 H12 CONECT C12 3 C07 C11 C13 CONECT C13 4 C05 C12 N14 H13 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 H15 CONECT C20 3 N19 C21 C27 CONECT C21 3 C20 C22 H16 CONECT C22 3 C21 F23 C24 CONECT F23 1 C22 CONECT C24 3 C22 CL1 C26 CONECT CL1 1 C24 CONECT C26 3 C24 C27 H17 CONECT C27 3 C20 C26 H18 CONECT N28 3 C02 H19 H20 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H3 1 N03 CONECT H4 1 C04 CONECT H5 1 C04 CONECT H6 1 C05 CONECT H7 1 C06 CONECT H8 1 C06 CONECT H9 1 C08 CONECT H10 1 C09 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H15 1 N19 CONECT H16 1 C21 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 N28 CONECT H20 1 N28 END HET 1C1 48 HETSYN 1C1 [amino({[(1R,2R)-1-{[(4-chloro-3- fluorophenyl)carbamoy HETSYN 2 1C1 l]formamido}-2,3-dihydro-1H- inden-2-yl]methyl}amino)me HETSYN 3 1C1 thylidene]azanium HETNAM 1C1 amino({[(1R,2R)-1-({[(4-chloro-3-fluorophenyl)amino](ox HETNAM 2 1C1 o)acetyl}amino)-2,3-dihydro-1H-inden-2-yl]methyl}amino) HETNAM 3 1C1 methaniminium FORMUL 1C1 C19 H20 Cl1 F1 N5 O2 1+ RESIDUE 1C2 49 CONECT O6 2 S1 HO6 CONECT S1 4 O6 O4 O5 N3 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N3 3 S1 C15 HN3 CONECT C15 3 N3 C16 C14 CONECT C16 3 C15 C1 H16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C2 CONECT C12 4 C13 N2 H121 H122 CONECT N2 3 C12 C7 C4 CONECT C7 3 N2 O3 O2 CONECT O3 1 C7 CONECT O2 2 C7 C8 CONECT C8 4 O2 C11 C10 C9 CONECT C11 4 C8 H111 H112 H113 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H91 H92 H93 CONECT C4 4 N2 C5 C3 H4 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C6 HN1 CONECT C6 4 N1 H61 H62 H63 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 C13 C3 C1 CONECT C1 3 C16 C2 H1 CONECT HO6 1 O6 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 END HET 1C2 49 HETNAM 1C2 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI HETNAM 2 1C2 NOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER FORMUL 1C2 C16 H23 N3 O6 S1 RESIDUE 1C3 42 CONECT C2 3 C1 C3 H1 CONECT O2 2 C9 C8 CONECT C4 4 C3 N H2 H3 CONECT C5 3 C6 C3 H4 CONECT C6 3 C5 C8 O1 CONECT C9 4 O2 H5 H6 H7 CONECT C8 3 O2 C6 C1 CONECT C1 3 C2 C8 O20 CONECT O20 2 C1 C10 CONECT C10 4 O20 H8 H9 H10 CONECT O1 2 C6 C7 CONECT C7 4 O1 H11 H12 H13 CONECT C3 3 C2 C4 C5 CONECT N 3 C4 CD CA CONECT CD 4 N CG H15 H16 CONECT CA 4 N CB C H17 CONECT CB 4 CA CG H18 H19 CONECT CG 4 CD CB H20 H21 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H15 1 CD CONECT H16 1 CD CONECT H17 1 CA CONECT H18 1 CB CONECT H19 1 CB CONECT H20 1 CG CONECT H21 1 CG CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 1C3 42 HETNAM 1C3 1-(3,4,5-trimethoxybenzyl)-L-proline FORMUL 1C3 C15 H21 N1 O5 RESIDUE 1C4 106 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H1 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H2 H3 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H4 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H5 CONECT C2B 4 C1B O2B C3B H6 CONECT O2B 2 C2B H7 CONECT C3B 4 C2B O3B C4B H8 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 2 P3B H9 CONECT O8A 1 P3B CONECT O9A 2 P3B H10 CONECT C4B 4 C3B O4B C5B H11 CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H12 H13 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A H14 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A H15 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H16 H17 CONECT CDP 4 CBP H18 H19 H20 CONECT CEP 4 CBP H21 H22 H23 CONECT CAP 4 CBP OAP C9P H24 CONECT OAP 2 CAP H25 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P H26 CONECT C7P 4 N8P C6P H27 H28 CONECT C6P 4 C7P C5P H29 H30 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P H31 CONECT C3P 4 N4P C2P H32 H33 CONECT C2P 4 C3P S1P H34 H35 CONECT S1P 2 C2P C8 CONECT CA 4 C CB N2 H36 CONECT C 3 CA OXT O CONECT OXT 2 C H37 CONECT O 1 C CONECT CB 4 CA CG H38 H39 CONECT CG 4 CB CD H40 H41 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD H42 CONECT OE2 1 CD CONECT C7 3 C8 O7 N2 CONECT C8 4 S1P C7 H43 H44 CONECT O7 1 C7 CONECT N2 3 CA C7 H45 CONECT H1 1 C2A CONECT H2 1 N6A CONECT H3 1 N6A CONECT H4 1 C8A CONECT H5 1 C1B CONECT H6 1 C2B CONECT H7 1 O2B CONECT H8 1 C3B CONECT H9 1 O7A CONECT H10 1 O9A CONECT H11 1 C4B CONECT H12 1 C5B CONECT H13 1 C5B CONECT H14 1 O1A CONECT H15 1 O5A CONECT H16 1 CCP CONECT H17 1 CCP CONECT H18 1 CDP CONECT H19 1 CDP CONECT H20 1 CDP CONECT H21 1 CEP CONECT H22 1 CEP CONECT H23 1 CEP CONECT H24 1 CAP CONECT H25 1 OAP CONECT H26 1 N8P CONECT H27 1 C7P CONECT H28 1 C7P CONECT H29 1 C6P CONECT H30 1 C6P CONECT H31 1 N4P CONECT H32 1 C3P CONECT H33 1 C3P CONECT H34 1 C2P CONECT H35 1 C2P CONECT H36 1 CA CONECT H37 1 OXT CONECT H38 1 CB CONECT H39 1 CB CONECT H40 1 CG CONECT H41 1 CG CONECT H42 1 OE1 CONECT H43 1 C8 CONECT H44 1 C8 CONECT H45 1 N2 END HET 1C4 106 HETNAM 1C4 (2S)-2-({(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-puri HETNAM 2 1C4 n-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl] HETNAM 3 1C4 -3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,20-tri HETNAM 4 1C4 oxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda HETNAM 5 1C4 ~5~-diphosphaicosan-20-yl}amino)pentanedioic acid (non- HETNAM 6 1C4 preferred name) FORMUL 1C4 C28 H45 N8 O21 P3 S1 RESIDUE 1C5 80 CONECT C1 4 C2 C6 H11 H12A CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 N2 H9 CONECT C10 3 C9 N1 O1 CONECT C11 3 C12 N2 O2 CONECT C12 4 C11 C13 N3 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O3 O4 CONECT C16 3 C17 N3 O5 CONECT C17 4 C16 C18 N4 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O4P CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 3 C26 N4 O6 CONECT C26 4 C25 H261 H262 H263 CONECT N1 3 C10 HN11 HN12 CONECT N2 3 C9 C11 HN2 CONECT N3 3 C12 C16 HN3 CONECT N4 3 C17 C25 HN4 CONECT O1 1 C10 CONECT O2 1 C11 CONECT O3 1 C15 CONECT O4 2 C15 HO4 CONECT O5 1 C16 CONECT O6 1 C25 CONECT O4P 2 C22 P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT P 4 O4P O1P O2P O3P CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET 1C5 80 HETNAM 1C5 [[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-3[CYCLOHEXYL HETNAM 2 1C5 METHYL]ALANINYL]-AMINE FORMUL 1C5 C26 H39 N4 O10 P1 RESIDUE 1C6 42 CONECT S 2 CB CF1 CONECT CB 4 S CG H1 H2 CONECT CG 3 CB CD1 N1 CONECT CD1 3 CG C3 CE1 CONECT C3 4 CD1 H3 H4 H5 CONECT CE1 3 CD1 O2 CZ CONECT O2 2 CE1 C2 CONECT C2 4 O2 H6 H7 H8 CONECT CZ 3 CE1 C1 CE2 CONECT C1 4 CZ H9 H10 H11 CONECT CE2 3 CZ N1 H12 CONECT N1 2 CG CE2 CONECT CF1 3 S NV NE1 CONECT NV 3 CF1 CX2 H13 CONECT CX2 3 NV CS2 CE3 CONECT CS2 3 CX2 NE1 CZ2 CONECT NE1 2 CF1 CS2 CONECT CE3 3 CX2 CZ3 H15 CONECT CZ3 3 CE3 O3 CH2 CONECT O3 2 CZ3 C4 CONECT C4 4 O3 H16 H17 H18 CONECT CH2 3 CZ3 CZ2 H19 CONECT CZ2 3 CS2 CH2 H20 CONECT H1 1 CB CONECT H2 1 CB CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 CE2 CONECT H13 1 NV CONECT H15 1 CE3 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C4 CONECT H19 1 CH2 CONECT H20 1 CZ2 END HET 1C6 42 HETSYN 1C6 omeprazole, prilosec HETNAM 1C6 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methy HETNAM 2 1C6 l]sulfanyl}-1H-benzimidazole FORMUL 1C6 C17 H19 N3 O2 S1 RESIDUE 1C7 56 CONECT O18 1 C8 CONECT C8 3 O18 N7 C9 CONECT N7 3 C8 C19 C2 CONECT C19 4 N7 H1 H2 H3 CONECT C2 3 N7 C3 C1 CONECT C9 4 C8 C16 N10 H4 CONECT C16 4 C9 C17 H5 H6 CONECT C17 4 C16 H7 H8 H9 CONECT N10 3 C9 C11 C3 CONECT C11 4 N10 C15 C12 H10 CONECT C15 4 C11 C14 H11 H12 CONECT C14 4 C15 C13 H13 H14 CONECT C13 4 C14 C12 H15 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C3 3 C2 N10 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N20 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 H19 CONECT N20 3 C5 C24 C21 CONECT C24 3 N20 C23 H20 CONECT C23 3 C24 N22 H21 CONECT N22 2 C23 C21 CONECT C21 3 N20 N22 C25 CONECT C25 3 C21 C30 C26 CONECT C30 3 C25 C29 H22 CONECT C29 3 C30 C28 H23 CONECT C28 3 C29 C27 H24 CONECT C27 3 C28 C26 H25 CONECT C26 3 C25 C27 H26 CONECT H1 1 C19 CONECT H2 1 C19 CONECT H3 1 C19 CONECT H4 1 C9 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C11 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C1 CONECT H20 1 C24 CONECT H21 1 C23 CONECT H22 1 C30 CONECT H23 1 C29 CONECT H24 1 C28 CONECT H25 1 C27 CONECT H26 1 C26 END HET 1C7 56 HETNAM 1C7 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-phenyl-1H-imid HETNAM 2 1C7 azol-1-yl)-7,8-dihydropteridin-6(5H)-one FORMUL 1C7 C23 H26 N6 O1 RESIDUE 1C8 52 CONECT O12 1 C9 CONECT C9 3 O12 N10 C8 CONECT N10 3 C9 C11 C2 CONECT C11 4 N10 H1 H2 H3 CONECT C2 3 N10 C3 C1 CONECT C8 4 C9 C13 N7 H4 CONECT C13 4 C8 C14 H5 H6 CONECT C14 4 C13 H7 H8 H9 CONECT N7 3 C8 C15 C3 CONECT C15 4 N7 C19 C16 H10 CONECT C19 4 C15 C18 H11 H12 CONECT C18 4 C19 C17 H13 H14 CONECT C17 4 C18 C16 H15 H16 CONECT C16 4 C15 C17 H17 H18 CONECT C3 3 C2 N7 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N20 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 H19 CONECT N20 3 C5 C24 C21 CONECT C24 3 N20 C23 H20 CONECT C23 3 C24 N22 H21 CONECT N22 2 C23 C21 CONECT C21 3 N20 N22 C25 CONECT C25 3 C21 C29 N26 CONECT C29 3 C25 S28 H22 CONECT S28 2 C29 C27 CONECT C27 3 S28 N26 H23 CONECT N26 2 C25 C27 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C8 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C1 CONECT H20 1 C24 CONECT H21 1 C23 CONECT H22 1 C29 CONECT H23 1 C27 END HET 1C8 52 HETNAM 1C8 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-4 HETNAM 2 1C8 -yl)-1H-imidazol-1-yl]-7,8-dihydropteridin-6(5H)-one FORMUL 1C8 C20 H23 N7 O1 S1 RESIDUE 1C9 58 CONECT C1 3 C2 C6 N13 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT N7 2 C4 C8 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 C5 N9 N14 CONECT N14 3 C10 C15 HN14 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 CL CONECT C18 3 C17 C19 F21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT F21 1 C18 CONECT CL 1 C17 CONECT O11 2 C2 C12 CONECT C12 4 O11 H12 H12A H12B CONECT N13 3 C1 C26 HN13 CONECT C26 3 N13 C24 O27 CONECT C24 3 C26 C23 H24 CONECT C23 3 C24 C25 H23 CONECT C25 4 C23 N33 H25 H25A CONECT N33 3 C25 C30 C34 CONECT O27 1 C26 CONECT C30 4 N33 C31 H161 H17 CONECT C31 4 C30 C32 H18 H191 CONECT C32 4 C31 C33 H201 H21 CONECT C33 4 C32 C34 H22 H231 CONECT C34 4 N33 C33 H241 H251 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN14 1 N14 CONECT HN13 1 N13 CONECT H161 1 C30 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H191 1 C31 CONECT H201 1 C32 CONECT H21 1 C32 CONECT H22 1 C33 CONECT H231 1 C33 CONECT H241 1 C34 CONECT H251 1 C34 END HET 1C9 58 HETSYN 1C9 Dacomitinib HETNAM 1C9 (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyqui HETNAM 2 1C9 nazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide FORMUL 1C9 C24 H25 Cl1 F1 N5 O2 RESIDUE 1CA 54 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O20 CONECT C21 4 C20 O21 H211 H212 CONECT O3 1 C3 CONECT O20 1 C20 CONECT O21 2 C21 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO 1 O21 END HET 1CA 54 HETSYN 1CA 4-PREGNEN-21-OL-3,20-DIONE; DOC; 21-HYDROXYPROGESTERONE HETNAM 1CA DESOXYCORTICOSTERONE FORMUL 1CA C21 H30 O3 RESIDUE 1CB 17 CONECT C2 4 C1 C3 H21 H22 CONECT C1 4 C2 C4 N2 H1 CONECT C4 4 C1 C5 H41 H42 CONECT C5 4 C4 C3 H51 H52 CONECT C3 4 C2 C5 H31 H32 CONECT N2 3 C1 HN21 HN22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 1CB 17 HETNAM 1CB CYCLOPENTANAMINE FORMUL 1CB C5 H11 N1 RESIDUE 1CC 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' C3' O4' H5 CONECT C3' 4 C4' C2' O3' H6 CONECT C2' 4 C3' C1' H7 H8 CONECT C1' 4 C2' O4' N1 H9 CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H10 CONECT C5 3 C6 C4 C21 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H11 H12 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C21 3 C5 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 H13 CONECT O3' 2 C3' H14 CONECT H2 1 OP2 CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 C2' CONECT H8 1 C2' CONECT H9 1 C1' CONECT H10 1 C6 CONECT H11 1 N4 CONECT H12 1 N4 CONECT H13 1 O23 CONECT H14 1 O3' CONECT OP3 2 P H16 CONECT H16 1 OP3 END HET 1CC 37 HETNAM 1CC 5-carboxy-2'-deoxycytidine monophosphate FORMUL 1CC C10 H14 N3 O9 P1 RESIDUE 1CD 51 CONECT C1 4 C6 H11A H12 H13A CONECT N2 3 C3 C6 C30 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C5 O12 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 N2 C5 H6 CONECT C7 3 C8 C9 N10 CONECT C8 3 C7 C11 O12 CONECT C9 3 C7 C13 N14 CONECT N10 2 C7 C15 CONECT C11 3 C8 C16 H11 CONECT O12 2 C4 C8 CONECT C13 3 C9 C16 H13 CONECT N14 3 C9 C17 H14 CONECT C15 3 N10 C17 C18 CONECT C16 3 C11 C13 H16 CONECT C17 3 N14 C15 O19 CONECT C18 3 C15 C20 C21 CONECT O19 1 C17 CONECT C20 3 C18 C22 N23 CONECT C21 3 C18 C24 H21 CONECT C22 3 C20 C25 C26 CONECT N23 3 C20 N27 H23 CONECT C24 3 C21 C26 H24 CONECT C25 3 C22 N27 O29 CONECT C26 3 C22 C24 H26 CONECT N27 3 N23 C25 C28 CONECT C28 4 N27 C30 H281 H282 CONECT O29 1 C25 CONECT C30 4 N2 C28 H301 H302 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H23 1 N23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 END HET 1CD 51 HETSYN 1CD 5H,10H-17,19-(IMINOMETHANO)-4,6:9,12-DIMETHANODIBENZ[B, HETSYN 2 1CD F][1,4,8,9,12]OXATETRAAZACYCLOPENTADECINE-20,23-DIONE,7 HETSYN 3 1CD ,8,11,12-TETRAHYDRO-10-METHYL-,(10R,12S) HETNAM 1CD (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYC HETNAM 2 1CD LO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2, HETNAM 3 1CD 4,6,17(25),18,20-HEPTAENE-23,26-DIONE FORMUL 1CD C22 H21 N5 O3 RESIDUE 1CE 32 CONECT O20 1 C12 CONECT C12 3 O20 N7 C11 CONECT N7 3 C12 C6 C8 CONECT C6 4 N7 C3 H6 H6A CONECT C3 3 C6 N2 N4 CONECT N2 2 C3 N1 CONECT N4 3 C3 N5 HN4 CONECT N5 2 N4 N1 CONECT N1 2 N2 N5 CONECT C11 3 C12 C13 C10 CONECT C13 3 C11 C16 C14 CONECT C16 4 C13 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C14 H19 H19A CONECT C14 3 C13 C19 S15 CONECT S15 2 C14 C10 CONECT C10 3 C11 S15 N9 CONECT N9 2 C10 C8 CONECT C8 3 N7 N9 H8 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H8 1 C8 END HET 1CE 32 HETNAM 1CE 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzoth HETNAM 2 1CE ieno[2,3-d]pyrimidin-4(3H)-one FORMUL 1CE C12 H12 N6 O1 S1 RESIDUE 1CF 30 CONECT C4 4 C5 C3 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H62 H61 H63 CONECT C11 4 C12 O11 H11 H12 CONECT C12 4 C11 O1 H21 H22 CONECT C3 4 C4 C2 O3 H3 CONECT O11 2 C11 H6 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C3 C1 O2 H2 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 C1 CONECT O1 2 C12 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H63 1 C6 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H3 1 C3 CONECT H6 1 O11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET 1CF 30 HETNAM 1CF 2-hydroxyethyl 6-deoxy-beta-L-galactopyranoside FORMUL 1CF C8 H16 O6 RESIDUE 1CG 52 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 N8 CONECT C6 3 C5 C1 H2 CONECT C13 3 C12 O30 N27 CONECT C15 3 C20 C16 C14 CONECT C17 3 C18 C16 H3 CONECT C20 3 C15 C19 H4 CONECT C22 3 C23 O24 N21 CONECT C28 3 C29 C31 N27 CONECT O26 2 C23 H5 CONECT C23 3 C22 O26 O25 CONECT O25 1 C23 CONECT O24 1 C22 CONECT N21 3 C22 C18 H6 CONECT C18 3 C17 N21 C19 CONECT C16 3 C15 C17 H7 CONECT C19 3 C20 C18 H8 CONECT C14 4 C15 C12 H9 H10 CONECT C12 4 C13 C14 S9 H11 CONECT S9 4 C12 O10 O11 N8 CONECT O10 1 S9 CONECT O11 1 S9 CONECT N8 3 C5 S9 H12 CONECT C3 3 C4 C2 H13 CONECT C2 3 C3 F7 C1 CONECT F7 1 C2 CONECT C1 3 C6 C2 H14 CONECT O30 2 C13 C29 CONECT C29 3 C28 O30 C34 CONECT C34 3 C29 C33 H15 CONECT C33 3 C34 C32 H16 CONECT C32 3 C33 C31 H17 CONECT C31 3 C28 C32 H18 CONECT N27 2 C13 C28 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C17 CONECT H4 1 C20 CONECT H5 1 O26 CONECT H6 1 N21 CONECT H7 1 C16 CONECT H8 1 C19 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C12 CONECT H12 1 N8 CONECT H13 1 C3 CONECT H14 1 C1 CONECT H15 1 C34 CONECT H16 1 C33 CONECT H17 1 C32 CONECT H18 1 C31 END HET 1CG 52 HETNAM 1CG [(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)su HETNAM 2 1CG lfamoyl]ethyl}phenyl)amino](oxo)acetic acid FORMUL 1CG C23 H18 F1 N3 O6 S1 RESIDUE 1CH 46 CONECT O17 2 C15 H1 CONECT C15 3 O17 O16 C14 CONECT O16 1 C15 CONECT C14 4 C15 C18 N13 H2 CONECT C18 4 C14 C19 H3 H4 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H5 CONECT C23 3 C24 C22 H6 CONECT C22 3 C23 C21 H7 CONECT C21 3 C22 C20 H8 CONECT C20 3 C19 C21 H9 CONECT N13 3 C14 C10 H10 CONECT C10 3 N13 N9 C3 CONECT N9 2 C10 C8 CONECT C8 4 N9 C12 C11 C7 CONECT C12 4 C8 H11 H12 H13 CONECT C11 4 C8 H14 H15 H16 CONECT C7 4 C8 C2 H17 H18 CONECT C2 3 C7 C3 C1 CONECT C3 3 C10 C2 C4 CONECT C4 3 C3 C5 H19 CONECT C5 3 C4 C6 H20 CONECT C6 3 C5 C1 H21 CONECT C1 3 C2 C6 H22 CONECT H1 1 O17 CONECT H2 1 C14 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C24 CONECT H6 1 C23 CONECT H7 1 C22 CONECT H8 1 C21 CONECT H9 1 C20 CONECT H10 1 N13 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H19 1 C4 CONECT H20 1 C5 CONECT H21 1 C6 CONECT H22 1 C1 END HET 1CH 46 HETNAM 1CH N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylal HETNAM 2 1CH anine FORMUL 1CH C20 H22 N2 O2 RESIDUE 1CI 19 CONECT C11 3 C10 C6 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 CL C8 CONECT CL 1 C9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 N1 CONECT N1 3 C6 C5 C2 CONECT C5 3 N1 C4 H5 CONECT C4 3 C5 N3 H4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 END HET 1CI 19 HETNAM 1CI 1-(4-CHLOROPHENYL)-1H-IMIDAZOLE FORMUL 1CI C9 H7 Cl1 N2 RESIDUE 1CJ 26 CONECT O1 2 C1 H1 CONECT C1 4 O1 O2 C2 H2 CONECT O2 2 C1 C9 CONECT C9 4 O2 C10 H3 H4 CONECT C10 4 C9 H5 H6 H7 CONECT C2 3 C1 C8 C3 CONECT C8 3 C2 N2 H8 CONECT N2 2 C8 N1 CONECT N1 3 N2 C3 C7 CONECT C3 3 C2 N1 C4 CONECT C7 3 N1 C6 H9 CONECT C6 3 C7 C5 H10 CONECT C5 3 C6 C4 H11 CONECT C4 3 C3 C5 H12 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C6 CONECT H11 1 C5 CONECT H12 1 C4 END HET 1CJ 26 HETNAM 1CJ (R)-ethoxy(pyrazolo[1,5-a]pyridin-3-yl)methanol FORMUL 1CJ C10 H12 N2 O2 RESIDUE 1CK 26 CONECT N1I 2 N1K CAP CONECT N1J 3 CAL CAP HN1J CONECT N1K 3 N1I CAM H10 CONECT CAA 4 CAM HAA HAAA HAAB CONECT OAB 1 CAL CONECT BRAC 1 CAN CONECT CAD 3 CAF CAN HAD CONECT CAE 3 CAG CAN HAE CONECT CAF 3 CAD CAO HAF CONECT CAG 3 CAE CAO HAG CONECT CAH 3 CAM CAP HAH CONECT CAL 3 N1J OAB CAO CONECT CAM 3 N1K CAA CAH CONECT CAN 3 BRAC CAD CAE CONECT CAO 3 CAF CAG CAL CONECT CAP 3 N1I N1J CAH CONECT HN1J 1 N1J CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT H10 1 N1K END HET 1CK 26 HETNAM 1CK 4-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide FORMUL 1CK C11 H10 Br1 N3 O1 RESIDUE 1CL 15 CONECT S1 4 FE1 FE2 FE4 FE8 CONECT FE1 3 S1 S2A S3A CONECT FE2 3 S1 S2A S4A CONECT FE3 3 S2A S3A S4A CONECT FE4 3 S1 S3A S4A CONECT FE5 2 S2B S4B CONECT FE6 2 S2B S3B CONECT FE7 3 S2B S3B S4B CONECT FE8 3 S1 S3B S4B CONECT S2A 3 FE1 FE2 FE3 CONECT S2B 3 FE5 FE6 FE7 CONECT S3A 3 FE1 FE3 FE4 CONECT S3B 3 FE6 FE7 FE8 CONECT S4A 3 FE2 FE3 FE4 CONECT S4B 3 FE5 FE7 FE8 END HET 1CL 15 HETNAM 1CL FE(8)-S(7) CLUSTER, OXIDIZED FORMUL 1CL Fe8 S7 RESIDUE 1CM 34 CONECT O23 1 C22 CONECT C22 3 O23 C31 N21 CONECT C31 4 C22 C36 C32 H31 CONECT C36 4 C31 C35 H361 H362 CONECT C35 4 C36 H351 H352 H353 CONECT C33 3 C32 C11 H33 CONECT C32 3 C31 C33 C10 CONECT C41 3 C42 C10 H41 CONECT C42 3 C41 C11 H42 CONECT N21 3 C22 C14 H21 CONECT C14 3 N21 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C11 3 C33 C42 H11 CONECT C16 3 C15 N11 H16 CONECT N11 2 C16 C12 CONECT C12 3 N11 C13 H12 CONECT C10 3 C32 C41 H10 CONECT C13 3 C14 C12 H13 CONECT H31 1 C31 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H33 1 C33 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H21 1 N21 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H13 1 C13 END HET 1CM 34 HETNAM 1CM (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE FORMUL 1CM C15 H16 N2 O1 RESIDUE 1CN 29 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT N2 2 N3 C1 CONECT N3 2 N2 C2 CONECT S2 2 C1 C2 CONECT C1 3 S1 N2 S2 CONECT C2 3 N3 S2 N4 CONECT N4 3 C2 S3 HN4 CONECT S3 4 N4 O3 O4 C3 CONECT O3 1 S3 CONECT O4 1 S3 CONECT C4 3 C5 C3 H4 CONECT C8 3 C6 C3 H8 CONECT C5 3 C4 C7 F CONECT C7 3 C5 C6 N5 CONECT C6 3 C8 C7 CL CONECT C3 3 S3 C4 C8 CONECT F 1 C5 CONECT CL 1 C6 CONECT N5 3 C7 HN51 HN52 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN4 1 N4 CONECT H4 1 C4 CONECT H8 1 C8 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET 1CN 29 HETNAM 1CN 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1, HETNAM 2 1CN 3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL 1CN C8 H7 Cl1 F1 N5 O4 S3 RESIDUE 1CO 22 CONECT C2 4 C3 C1 H1 H2 CONECT C6 4 C3 H3 H4 H5 CONECT C5 3 C4 O4 O3 CONECT C4 4 C5 C3 H6 H7 CONECT C3 4 C2 C6 C4 O7 CONECT C1 4 C2 S2 H8 H9 CONECT O4 2 C5 H10 CONECT O3 1 C5 CONECT O7 2 C3 H11 CONECT S2 2 C1 H12 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 O4 CONECT H11 1 O7 CONECT H12 1 S2 END HET 1CO 22 HETNAM 1CO (3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid FORMUL 1CO C6 H12 O3 S1 RESIDUE 1CP 92 CONECT O18 2 C43 H18 CONECT C43 3 O18 O28 C42 CONECT O28 1 C43 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C8 H411 H412 CONECT C8 3 C41 C7 C9 CONECT C7 3 C8 C7A C6 CONECT C7A 4 C7 H7A1 H7A2 H7A3 CONECT C9 3 C8 C10 N22 CONECT C10 4 C9 C11 H101 H102 CONECT N22 3 C9 C6 H22 CONECT C6 3 C7 N22 C5 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 N21 C3 CONECT N21 3 C4 C1 H21 CONECT C3 3 C4 C31 C2 CONECT C31 4 C3 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 O23 O13 CONECT O23 1 C33 CONECT O13 2 C33 H13 CONECT C2 3 C3 C2A C1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C1 3 N21 C2 C20 CONECT C20 4 C1 C19 H201 H202 CONECT C19 3 C20 N24 C18 CONECT N24 3 C19 C16 H24 CONECT C18 3 C19 C61 C17 CONECT C61 4 C18 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 3 C62 O1R O2R CONECT O1R 2 C63 H1R CONECT O2R 1 C63 CONECT C17 3 C18 C86 C16 CONECT C86 4 C17 H861 H862 H863 CONECT C16 3 N24 C17 C15 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 N23 C13 CONECT N23 3 C14 C11 H23 CONECT C11 3 C10 N23 C12 CONECT C12 3 C11 C81 C13 CONECT C81 4 C12 H811 H812 H813 CONECT C13 3 C14 C12 C91 CONECT C91 4 C13 C92 H911 H912 CONECT C92 4 C91 C53 H921 H922 CONECT C53 3 C92 O2M O1M CONECT O2M 1 C53 CONECT O1M 2 C53 H1M CONECT H18 1 O18 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H101 1 C10 CONECT H102 1 C10 CONECT H22 1 N22 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H21 1 N21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H13 1 O13 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H201 1 C20 CONECT H202 1 C20 CONECT H24 1 N24 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H1R 1 O1R CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H23 1 N23 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H1M 1 O1M END HET 1CP 92 HETNAM 1CP COPROPORPHYRINOGEN I FORMUL 1CP C36 H44 N4 O8 RESIDUE 1CQ 44 CONECT CAO 3 CAP CAF H1 CONECT CAP 3 CAO CAQ H2 CONECT CAQ 3 CAP OAY CAR CONECT OAY 2 CAQ H3 CONECT CAR 3 CAQ CAS H4 CONECT CAS 3 CAR CAF H5 CONECT CAF 3 CAO CAS CAB CONECT CAB 3 CAF CAC CAA CONECT CAC 3 CAB CAG NAD CONECT CAG 3 CAC CAT CAX CONECT CAT 3 CAG CAU H6 CONECT CAU 3 CAT CAV H7 CONECT CAV 3 CAU OAZ CAW CONECT OAZ 2 CAV H8 CONECT CAW 3 CAV CAX H9 CONECT CAX 3 CAG CAW H10 CONECT NAD 3 CAC NAE H11 CONECT NAE 2 NAD CAA CONECT CAA 3 CAB NAE NAH CONECT NAH 3 CAA CAI H12 CONECT CAI 3 NAH CAJ CAN CONECT CAJ 3 CAI CAK H13 CONECT CAK 3 CAJ CAL H14 CONECT CAL 3 CAK OBA CAM CONECT OBA 2 CAL H15 CONECT CAM 3 CAL CAN H16 CONECT CAN 3 CAI CAM H17 CONECT H1 1 CAO CONECT H2 1 CAP CONECT H3 1 OAY CONECT H4 1 CAR CONECT H5 1 CAS CONECT H6 1 CAT CONECT H7 1 CAU CONECT H8 1 OAZ CONECT H9 1 CAW CONECT H10 1 CAX CONECT H11 1 NAD CONECT H12 1 NAH CONECT H13 1 CAJ CONECT H14 1 CAK CONECT H15 1 OBA CONECT H16 1 CAM CONECT H17 1 CAN END HET 1CQ 44 HETNAM 1CQ 4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}d HETNAM 2 1CQ iphenol FORMUL 1CQ C21 H17 N3 O3 RESIDUE 1CR 177 CONECT C01 4 C02 C21 H01 H01A CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 O01 CONECT C05 3 C04 C06 O02 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 C08 CONECT C08 4 C07 C09 H08 H08A CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 O04 CONECT C12 3 C11 C13 O05 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 C15 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O07 CONECT C19 3 C18 C20 O08 CONECT C20 3 C19 C21 H20 CONECT C21 3 C01 C16 C20 CONECT C22 4 C23 C42 H22 H22A CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O09 CONECT C26 3 C25 C27 O10 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C29 CONECT C29 4 C28 C30 H29 H29A CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 O03 CONECT C33 3 C32 C34 O11 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 C36 CONECT C36 4 C35 C37 H36 H36A CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 O06 CONECT C40 3 C39 C41 O12 CONECT C41 3 C40 C42 H41 CONECT C42 3 C22 C37 C41 CONECT C46 4 O04 H46 H46A H46B CONECT C47 4 C51 O06 H47 H47A CONECT C51 4 C47 O05 H51 H51A CONECT C52 4 C60 O08 H52 H52A CONECT C56 4 C58 O03 H56 H56A CONECT C57 4 O01 H57 H57A H57B CONECT C58 4 C56 O02 H58 H58A CONECT C59 4 O07 H59 H59A H59B CONECT C60 4 C52 O09 H60 H60A CONECT O01 2 C04 C57 CONECT O02 2 C05 C58 CONECT O03 2 C32 C56 CONECT O04 2 C11 C46 CONECT O05 2 C12 C51 CONECT O06 2 C39 C47 CONECT O07 2 C18 C59 CONECT O08 2 C19 C52 CONECT O09 2 C25 C60 CONECT O10 2 C26 C70 CONECT O11 2 C33 CT5 CONECT O12 2 C40 CT3 CONECT C61 3 C62 C67 S1 CONECT C62 3 C61 C64 H62 CONECT C64 3 C62 C65 H64 CONECT C65 3 C64 C66 C68 CONECT C66 3 C65 C67 H66 CONECT C67 3 C61 C66 H67 CONECT C68 4 C65 C69 H68 H68A CONECT C69 4 C68 N4 H69 H69A CONECT N1 3 S1 HN1 HN1A CONECT O13 1 S1 CONECT O14 1 S1 CONECT S1 4 C61 N1 O13 O14 CONECT C70 4 O10 C71 H70 H70A CONECT C71 3 C70 C72 N2 CONECT C72 3 C71 N4 H72 CONECT N2 2 C71 N3 CONECT N3 2 N2 N4 CONECT N4 3 C69 C72 N3 CONECT CT5 4 O11 CN5 HT5 HT5A CONECT CN5 3 CT5 CN6 NN7 CONECT CN6 3 CN5 NN9 HN6 CONECT NN7 2 CN5 NN8 CONECT NN8 2 NN7 NN9 CONECT NN9 3 CN6 NN8 CI5 CONECT CI5 4 NN9 CI6 HI5 HI5A CONECT CI6 4 CI5 CO5 HI6 HI6A CONECT CO5 3 CI6 O51 O52 CONECT O51 1 CO5 CONECT O52 2 CO5 HO52 CONECT CO3 3 O31 O32 CI4 CONECT O31 2 CO3 HO31 CONECT O32 1 CO3 CONECT CI3 4 CI4 NN6 HI3 HI3A CONECT CI4 4 CO3 CI3 HI4 HI4A CONECT NN4 2 NN5 CN3 CONECT NN5 2 NN4 NN6 CONECT NN6 3 CI3 NN5 CN4 CONECT CT3 4 O12 CN3 HT3 HT3A CONECT CN3 3 NN4 CT3 CN4 CONECT CN4 3 NN6 CN3 HN4 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H57B 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H59B 1 C59 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H70 1 C70 CONECT H70A 1 C70 CONECT H72 1 C72 CONECT HT5 1 CT5 CONECT HT5A 1 CT5 CONECT HN6 1 CN6 CONECT HI5 1 CI5 CONECT HI5A 1 CI5 CONECT HI6 1 CI6 CONECT HI6A 1 CI6 CONECT HO52 1 O52 CONECT HO31 1 O31 CONECT HI3 1 CI3 CONECT HI3A 1 CI3 CONECT HI4 1 CI4 CONECT HI4A 1 CI4 CONECT HT3 1 CT3 CONECT HT3A 1 CT3 CONECT HN4 1 CN4 END HET 1CR 177 HETSYN 1CR 3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl HETSYN 2 1CR )ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46 HETSYN 3 1CR -hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~3 HETSYN 4 1CR 4,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta HETSYN 5 1CR -1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,4 HETSYN 6 1CR 0,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2 HETSYN 7 1CR ,3-triazole-4,1-diyl)}dipropanoic acid HETNAM 1CR PoPo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)b HETNAM 2 1CR enzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-tr HETNAM 3 1CR iazol-1-yl)propanoic acid]-cryptophane-A FORMUL 1CR C74 H74 N10 O18 S1 RESIDUE 1CS 35 CONECT C5' 4 O4' H5'1 H5'2 H5'3 CONECT O4' 2 C5' C4' CONECT C4' 3 O4' N5' N3' CONECT N5' 2 C4' C6' CONECT C6' 3 N5' C7' N1' CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT N1' 2 C6' C2' CONECT C2' 3 N1' N10 N3' CONECT N10 3 C2' C9 H10 CONECT C9 3 N10 O9 N8 CONECT O9 1 C9 CONECT N8 3 C9 S7 HN8 CONECT S7 4 N8 O7A O7B C2 CONECT O7A 1 S7 CONECT O7B 1 S7 CONECT C2 3 S7 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 CL11 CONECT N3' 2 C4' C2' CONECT CL11 1 C1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H10 1 N10 CONECT HN8 1 N8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 1CS 35 HETNAM 1CS 1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5- HETNAM 2 1CS TRIAZIN-2-YL)UREA FORMUL 1CS C12 H12 Cl1 N5 O4 S1 RESIDUE 1CT 38 CONECT OAA 1 CAS CONECT OAB 1 PAY CONECT OAC 2 PAY HOAC CONECT OAD 2 PAY HOAD CONECT FAE 1 CAX CONECT FAF 1 CAX CONECT FAG 1 CAX CONECT CAH 3 CAJ CAL HAH CONECT CAI 3 CAK CAM HAI CONECT CAJ 3 CAH CAN HAJ CONECT CAK 3 CAI CAO HAK CONECT CAL 3 CAH CAT HAL CONECT CAM 3 CAI CAU HAM CONECT CAN 3 CAJ CAV HAN CONECT CAO 3 CAK CAW HAO CONECT CAP 4 OAR CAS HAP HAPA CONECT NAQ 3 CAS CAT HNAQ CONECT OAR 2 CAP CAU CONECT CAS 3 OAA CAP NAQ CONECT CAT 3 CAL NAQ CAV CONECT CAU 3 CAM OAR CAW CONECT CAV 3 CAN CAT CAX CONECT CAW 3 CAO CAU PAY CONECT CAX 4 FAE FAF FAG CAV CONECT PAY 4 OAB OAC OAD CAW CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ END HET 1CT 38 HETNAM 1CT [2-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethoxy)ph HETNAM 2 1CT enyl]phosphonic acid FORMUL 1CT C15 H13 F3 N1 O5 P1 RESIDUE 1CU 4 CONECT CU 1 O1 CONECT O1 3 CU HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET 1CU 4 HETNAM 1CU COPPER ION, 1 WATER COORDINATED FORMUL 1CU Cu1 H2 O1 2+ RESIDUE 1CV 104 CONECT C1 4 C2 S2 S1P H1 CONECT C2 4 C1 C3 H2 H2A CONECT S2 2 C1 HS2 CONECT C3 4 C2 C4 C6 O7 CONECT O3 1 C5 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C5 HO4 CONECT C5 3 O3 C4 O4 CONECT C6 4 C3 H6 H6A H6B CONECT O7 2 C3 HO7 CONECT C1' 4 C2' O4' N9A H1' CONECT C10 4 O10 C11 C9P H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 O6A H12 H12A CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 C11 H14 H14A H14B CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5' CONECT S1P 2 C1 C2P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2A 3 N1A N3A H2AA CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2P 4 S1P C3P H2P H2PA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3' CONECT P3' 4 O3' O7A O8A O9A CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A HO4A CONECT N4P 3 C3P C5P HN4P CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1A C5' CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 C12 P2A CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 1 P3' CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3' HO8A CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1' C4A C8A CONECT O9A 2 P3' HO9A CONECT C9P 3 C10 N8P O9P CONECT O9P 1 C9P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HS2 1 S2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO7 1 O7 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2AA 1 C2A CONECT HO2A 1 O2A CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3' 1 C3' CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4' 1 C4' CONECT HO4A 1 O4A CONECT HN4P 1 N4P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT HO8A 1 O8A CONECT HN8P 1 N8P CONECT HO9A 1 O9A END HET 1CV 104 HETNAM 1CV (3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin HETNAM 2 1CV -9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]- HETNAM 3 1CV 3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-s HETNAM 4 1CV ulfanyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphat HETNAM 5 1CV ricosan-23-oic acid 3,5-dioxide FORMUL 1CV C27 H46 N7 O19 P3 S2 RESIDUE 1CW 18 CONECT O 1 C5 CONECT C5 3 O O1 C4 CONECT O1 2 C5 H1 CONECT C4 3 C5 C3 C6 CONECT C3 3 C4 C2 H2 CONECT C2 3 C3 C1 H3 CONECT C1 3 C2 C H4 CONECT C6 3 C4 O2 C CONECT O2 2 C6 H5 CONECT C 3 C1 C6 N CONECT N 3 C H6 H7 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 C1 CONECT H5 1 O2 CONECT H6 1 N CONECT H7 1 N END HET 1CW 18 HETNAM 1CW 3-amino-2-hydroxybenzoic acid FORMUL 1CW C7 H7 N1 O3 RESIDUE 1CX 36 CONECT N1 2 C3 C12 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 I1 CONECT C7 3 C8 C13 C12 CONECT C8 3 C7 C9 H8 CONECT C10 3 C9 C11 F1 CONECT C13 3 C7 O1 N2 CONECT C15 4 C14 O3 H15 H15A CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 F3 CONECT C3 3 N1 C4 C2 CONECT I1 1 C6 CONECT C9 3 C8 C10 H9 CONECT C11 4 C10 C12 F2 H11 CONECT C12 3 N1 C7 C11 CONECT F1 1 C10 CONECT F2 1 C11 CONECT F3 1 C2 CONECT O1 1 C13 CONECT N2 3 C13 O2 HN2 CONECT O2 2 N2 C14 CONECT C14 4 C15 O2 H14 H14A CONECT O3 2 C15 HO3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO3 1 O3 END HET 1CX 36 HETNAM 1CX (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2 HETNAM 2 1CX -hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide FORMUL 1CX C15 H12 F3 I1 N2 O3 RESIDUE 1CY 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N8 CONECT N5 3 C4 C6 C11 CONECT C6 4 N1 N5 C9 C10 CONECT N7 3 C2 HN7 HN7A CONECT N8 3 C4 HN8 HN8A CONECT C9 4 C6 H9 H9A H9B CONECT C10 4 C6 H10 H10A H10B CONECT C11 3 N5 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CL17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT CL17 1 C14 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET 1CY 31 HETSYN 1CY Cycloguanil HETNAM 1CY 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triaz HETNAM 2 1CY ine-2,4-diamine FORMUL 1CY C11 H14 Cl1 N5 RESIDUE 1CZ 102 CONECT O4 2 C5 H1 CONECT C5 3 O4 O3 C4 CONECT O3 1 C5 CONECT C4 4 C5 C3 H2 H3 CONECT C3 4 C4 O7 C6 C2 CONECT O7 2 C3 H4 CONECT C6 4 C3 H5 H6 H7 CONECT C2 4 C3 C1 H8 H9 CONECT C1 3 C2 S2P S1P CONECT S2P 1 C1 CONECT S1P 2 C1 C2P CONECT C2P 4 S1P C3P H10 H11 CONECT C3P 4 C2P N4P H12 H13 CONECT N4P 3 C3P C5P H14 CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6P 4 C5P C7P H15 H16 CONECT C7P 4 C6P N8P H17 H18 CONECT N8P 3 C7P C9P H19 CONECT C9P 3 N8P O9P C10 CONECT O9P 1 C9P CONECT C10 4 C9P O10 C11 H20 CONECT O10 2 C10 H21 CONECT C11 4 C10 C13 C14 C12 CONECT C13 4 C11 H22 H23 H24 CONECT C14 4 C11 H25 H26 H27 CONECT C12 4 C11 O6A H28 H29 CONECT O6A 2 C12 P2A CONECT P2A 4 O6A O5A O4A O3A CONECT O5A 1 P2A CONECT O4A 2 P2A H30 CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5' CONECT O1A 2 P1A H31 CONECT O2A 1 P1A CONECT O5' 2 P1A C5' CONECT C5' 4 O5' C4' H32 H33 CONECT C4' 4 C5' C3' O4' H34 CONECT C3' 4 C4' O3' C2' H35 CONECT O3' 2 C3' P3' CONECT P3' 4 O3' O9A O8A O7A CONECT O9A 1 P3' CONECT O8A 2 P3' H36 CONECT O7A 2 P3' H37 CONECT C2' 4 C3' O2' C1' H38 CONECT O2' 2 C2' H39 CONECT C1' 4 C2' O4' N9A H40 CONECT O4' 2 C4' C1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H41 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H42 H43 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H44 CONECT N3A 2 C4A C2A CONECT H1 1 O4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 O7 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C2P CONECT H11 1 C2P CONECT H12 1 C3P CONECT H13 1 C3P CONECT H14 1 N4P CONECT H15 1 C6P CONECT H16 1 C6P CONECT H17 1 C7P CONECT H18 1 C7P CONECT H19 1 N8P CONECT H20 1 C10 CONECT H21 1 O10 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C12 CONECT H29 1 C12 CONECT H30 1 O4A CONECT H31 1 O1A CONECT H32 1 C5' CONECT H33 1 C5' CONECT H34 1 C4' CONECT H35 1 C3' CONECT H36 1 O8A CONECT H37 1 O7A CONECT H38 1 C2' CONECT H39 1 O2' CONECT H40 1 C1' CONECT H41 1 C8A CONECT H42 1 N6A CONECT H43 1 N6A CONECT H44 1 C2A END HET 1CZ 102 HETNAM 1CZ (3S,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9- HETNAM 2 1CZ yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5 HETNAM 3 1CZ ,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-thio HETNAM 4 1CZ xo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricos HETNAM 5 1CZ an-23-oic acid 3,5-dioxide FORMUL 1CZ C27 H44 N7 O19 P3 S2 RESIDUE 1D0 49 CONECT N1 2 C61 C21 CONECT C2 3 O C3 C1 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C1 H3 CONECT O 2 C2 H4 CONECT C3 3 C2 C4 H5 CONECT C1 3 C2 C6 N CONECT N 3 C1 CB H6 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 2 P H7 CONECT O2P 2 P H8 CONECT O4P 2 P C5M CONECT C5M 4 O4P C51 H9 H10 CONECT C51 3 C5M C61 C41 CONECT C61 3 N1 C51 H11 CONECT C41 3 C51 C31 C4A CONECT C31 3 C41 O3 C21 CONECT O3 2 C31 H12 CONECT C21 3 N1 C31 C2A CONECT C2A 4 C21 H13 H14 H15 CONECT C4A 4 C41 N2 H16 H17 CONECT N2 2 C4A CA CONECT CA 3 N2 C CB CONECT C 3 CA O1 OXT CONECT O1 2 C H18 CONECT OXT 1 C CONECT CB 4 N CA H19 H20 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 O CONECT H5 1 C3 CONECT H6 1 N CONECT H7 1 O1P CONECT H8 1 O2P CONECT H9 1 C5M CONECT H10 1 C5M CONECT H11 1 C61 CONECT H12 1 O3 CONECT H13 1 C2A CONECT H14 1 C2A CONECT H15 1 C2A CONECT H16 1 C4A CONECT H17 1 C4A CONECT H18 1 O1 CONECT H19 1 CB CONECT H20 1 CB END HET 1D0 49 HETNAM 1D0 (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py HETNAM 2 1D0 ridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]prop HETNAM 3 1D0 anoic acid FORMUL 1D0 C17 H20 N3 O8 P1 RESIDUE 1D1 47 CONECT O23 1 C13 CONECT C13 3 O23 N12 C14 CONECT N12 3 C13 C24 C9 CONECT C24 4 N12 H1 H2 H3 CONECT C9 3 N12 C8 C10 CONECT C8 3 C9 N7 H4 CONECT N7 2 C8 C6 CONECT C14 4 C13 C21 N15 H5 CONECT C21 4 C14 C22 H6 H7 CONECT C22 4 C21 H8 H9 H10 CONECT N15 3 C14 C16 C10 CONECT C16 4 N15 C20 C17 H11 CONECT C20 4 C16 C19 H12 H13 CONECT C19 4 C20 C18 H14 H15 CONECT C18 4 C19 C17 H16 H17 CONECT C17 4 C16 C18 H18 H19 CONECT C10 3 C9 N15 N11 CONECT N11 2 C10 C6 CONECT C6 3 N7 N11 C2 CONECT C2 3 C6 C3 N1 CONECT C3 3 C2 C4 H20 CONECT C4 3 C3 C5 H21 CONECT C5 3 C4 N1 H22 CONECT N1 3 C2 C5 H23 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C8 CONECT H5 1 C14 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C16 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C3 CONECT H21 1 C4 CONECT H22 1 C5 CONECT H23 1 N1 END HET 1D1 47 HETNAM 1D1 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)- HETNAM 2 1D1 7,8-dihydropteridin-6(5H)-one FORMUL 1D1 C18 H23 N5 O1 RESIDUE 1D2 63 CONECT O2 2 C10 H22O CONECT C10 4 O2 C9 C11 H10 CONECT C9 4 C10 O3 O1 H9 CONECT O3 2 C9 C15 CONECT C15 4 O3 C16 C14 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C14 4 C15 C11 H141 H142 CONECT C11 4 C10 C14 N H11 CONECT N 3 C11 C12 C13 CONECT C12 4 N H121 H122 H123 CONECT C13 4 N H131 H132 H133 CONECT O1 2 C9 C8 CONECT C8 4 O1 C7 C17 H8 CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 C20 H11C H12C CONECT C20 4 C1 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C8 C18 H171 H172 CONECT H22O 1 O2 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H8 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H123 1 C12 END HET 1D2 63 HETNAM 1D2 CYCLODODECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XY HETNAM 2 1D2 LO-HEXOPYRANOSIDE FORMUL 1D2 C20 H39 N1 O3 RESIDUE 1D4 66 CONECT O3 2 C12 H3 CONECT C12 4 O3 C5 C9 H12 CONECT C5 4 C12 O2 O1 H5 CONECT O2 2 C5 C6 CONECT C6 4 O2 C7 C8 H6 CONECT C7 4 C6 H71C H72C H73C CONECT C8 4 C6 C9 H81C H82C CONECT C9 4 C12 C8 N H9 CONECT N 3 C9 C10 C11 CONECT C10 4 N H101 H102 H103 CONECT C11 4 N H111 H112 H113 CONECT O1 2 C5 C4 CONECT C4 4 O1 C13 C3 H4 CONECT C13 4 C4 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C1 H211 H212 CONECT C1 4 C21 C2 H11C H12C CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C4 C2 H31C H32C CONECT H3 1 O3 CONECT H12 1 C12 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H4 1 C4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 END HET 1D4 66 HETNAM 1D4 CYCLOTRIDECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-X HETNAM 2 1D4 YLO-HEXOPYRANOSIDE FORMUL 1D4 C21 H41 N1 O3 RESIDUE 1D5 44 CONECT OAA 2 CAS H1 CONECT CAS 3 OAA OAD CAP CONECT OAD 1 CAS CONECT CAP 4 CAS CAZ H2 H3 CONECT CAZ 3 CAP CAJ CAI CONECT CAJ 3 CAZ CAM H4 CONECT CAM 3 CAJ CBB H5 CONECT CAI 3 CAZ CAL H6 CONECT CAL 3 CAI CBB H7 CONECT CBB 3 CAM CAL NBE CONECT NBE 3 CBB CBD CAV CONECT CBD 4 NBE CBC CAW H8 CONECT CBC 3 CBD SAQ CAO CONECT SAQ 2 CBC CAN CONECT CAN 3 SAQ CAX H9 CONECT CAX 3 CAN BRA CAO CONECT BRA 1 CAX CONECT CAO 3 CBC CAX H10 CONECT CAV 3 NBE OAC CAU CONECT OAC 1 CAV CONECT CAU 3 CAV OAE CAW CONECT OAE 2 CAU H11 CONECT CAW 3 CBD CAU CAT CONECT CAT 3 CAW OAB CBA CONECT OAB 1 CAT CONECT CBA 3 CAT SAR CAK CONECT SAR 2 CBA CAY CONECT CAY 3 SAR CLA CAH CONECT CLA 1 CAY CONECT CAH 3 CAY CAK H12 CONECT CAK 3 CBA CAH H13 CONECT H1 1 OAA CONECT H2 1 CAP CONECT H3 1 CAP CONECT H4 1 CAJ CONECT H5 1 CAM CONECT H6 1 CAI CONECT H7 1 CAL CONECT H8 1 CBD CONECT H9 1 CAN CONECT H10 1 CAO CONECT H11 1 OAE CONECT H12 1 CAH CONECT H13 1 CAK END HET 1D5 44 HETNAM 1D5 (4-{(2R)-2-(4-bromothiophen-2-yl)-3-[(5-chlorothiophen- HETNAM 2 1D5 2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1- HETNAM 3 1D5 yl}phenyl)acetic acid FORMUL 1D5 C21 H13 Br1 Cl1 N1 O5 S2 RESIDUE 1D6 56 CONECT CAA 4 CBA H1 H2 H3 CONECT CBA 3 CAA CAO CAI CONECT CAO 3 CBA CBD H4 CONECT CAI 3 CBA CAH H5 CONECT CAH 3 CAI CAJ H6 CONECT CAJ 3 CAH CBD H7 CONECT CBD 3 CAO CAJ CAW CONECT CAW 3 CBD OAC CAZ CONECT OAC 1 CAW CONECT CAZ 3 CAW CAY CBI CONECT CAY 3 CAZ OAF CAX CONECT OAF 2 CAY H10 CONECT CAX 3 CAY OAD NBJ CONECT OAD 1 CAX CONECT NBJ 3 CAX CBF CBI CONECT CBF 3 NBJ CAM CAN CONECT CAM 3 CBF CAK H11 CONECT CAK 3 CAM CBB H12 CONECT CBB 3 CAK CAS CAL CONECT CAS 4 CBB CAV H13 H14 CONECT CAV 3 CAS OAE OAB CONECT OAE 2 CAV H15 CONECT OAB 1 CAV CONECT CAL 3 CBB CAN H16 CONECT CAN 3 CBF CAL H17 CONECT CBI 4 CAZ NBJ CBE H18 CONECT CBE 3 CBI CAQ CAP CONECT CAQ 3 CBE CBG H19 CONECT CBG 3 CAQ OAT CBH CONECT OAT 2 CBG CAR CONECT CAR 4 OAT OAU H20 H8 CONECT OAU 2 CAR CBH CONECT CBH 3 CBG OAU CBC CONECT CBC 3 CBH CLA CAP CONECT CLA 1 CBC CONECT CAP 3 CBE CBC H21 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAO CONECT H5 1 CAI CONECT H6 1 CAH CONECT H7 1 CAJ CONECT H10 1 OAF CONECT H11 1 CAM CONECT H12 1 CAK CONECT H13 1 CAS CONECT H14 1 CAS CONECT H15 1 OAE CONECT H16 1 CAL CONECT H17 1 CAN CONECT H18 1 CBI CONECT H19 1 CAQ CONECT H20 1 CAR CONECT H21 1 CAP CONECT H8 1 CAR END HET 1D6 56 HETNAM 1D6 {4-[(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-3- HETNAM 2 1D6 (3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phen HETNAM 3 1D6 yl}acetic acid FORMUL 1D6 C27 H20 Cl1 N1 O7 RESIDUE 1D8 53 CONECT FAF 1 CBL CONECT CBL 4 FAF FAG FAH CBH CONECT FAG 1 CBL CONECT FAH 1 CBL CONECT CBH 3 CBL CAR CAO CONECT CAR 3 CBH CBD H1 CONECT CAO 3 CBH CAK H2 CONECT CAK 3 CAO CAM H3 CONECT CAM 3 CAK CBD H4 CONECT CBD 3 CAR CAM CAX CONECT CAX 3 CBD OAB CBA CONECT OAB 1 CAX CONECT CBA 3 CAX CAY CBJ CONECT CAY 3 CBA OAE CAZ CONECT OAE 2 CAY H5 CONECT CAZ 3 CAY OAC NBK CONECT OAC 1 CAZ CONECT NBK 3 CAZ CBF CBJ CONECT CBF 3 NBK CAQ CAN CONECT CAQ 3 CBF CBC H6 CONECT CBC 3 CAQ CAW CAL CONECT CAW 3 CBC OAD OAA CONECT OAD 2 CAW H7 CONECT OAA 1 CAW CONECT CAL 3 CBC CAJ H8 CONECT CAJ 3 CAL CAN H9 CONECT CAN 3 CBF CAJ H10 CONECT CBJ 4 CBA NBK CBE H11 CONECT CBE 3 CBJ CAS CAP CONECT CAS 3 CBE CBG H12 CONECT CBG 3 CAS OAU CBI CONECT OAU 2 CBG CAT CONECT CAT 4 OAU OAV H13 H14 CONECT OAV 2 CAT CBI CONECT CBI 3 CBG OAV CBB CONECT CBB 3 CBI CLA CAP CONECT CLA 1 CBB CONECT CAP 3 CBE CBB H15 CONECT H1 1 CAR CONECT H2 1 CAO CONECT H3 1 CAK CONECT H4 1 CAM CONECT H5 1 OAE CONECT H6 1 CAQ CONECT H7 1 OAD CONECT H8 1 CAL CONECT H9 1 CAJ CONECT H10 1 CAN CONECT H11 1 CBJ CONECT H12 1 CAS CONECT H13 1 CAT CONECT H14 1 CAT CONECT H15 1 CAP END HET 1D8 53 HETNAM 1D8 3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-5-o HETNAM 2 1D8 xo-3-[3-(trifluoromethyl)benzoyl]-2,5-dihydro-1H-pyrrol HETNAM 3 1D8 -1-yl}benzoic acid FORMUL 1D8 C26 H15 Cl1 F3 N1 O7 RESIDUE 1D9 53 CONECT FAI 1 CBL CONECT CBL 4 FAI FAJ FAK CBH CONECT FAJ 1 CBL CONECT FAK 1 CBL CONECT CBH 3 CBL CAW CAT CONECT CAW 3 CBH CBE H1 CONECT CAT 3 CBH CAN H2 CONECT CAN 3 CAT CAQ H3 CONECT CAQ 3 CAN CBE H4 CONECT CBE 3 CAW CAQ CBI CONECT CBI 4 CBE NBJ CBB H5 CONECT NBJ 3 CBI CBF CBA CONECT CBF 3 NBJ CAU CAR CONECT CAU 3 CBF CBC H6 CONECT CBC 3 CAU CAX CAO CONECT CAX 3 CBC OAD OAA CONECT OAD 1 CAX CONECT OAA 2 CAX H7 CONECT CAO 3 CBC CAL H8 CONECT CAL 3 CAO CAR H9 CONECT CAR 3 CBF CAL H10 CONECT CBA 3 NBJ OAC CAZ CONECT OAC 1 CBA CONECT CAZ 3 CBA OAE CBB CONECT OAE 2 CAZ H11 CONECT CBB 3 CBI CAZ CAY CONECT CAY 3 CBB OAB CBD CONECT OAB 1 CAY CONECT CBD 3 CAY CAV CAP CONECT CAV 3 CBD CBG H12 CONECT CBG 3 CAV CBK CAS CONECT CBK 4 CBG FAG FAH FAF CONECT FAG 1 CBK CONECT FAH 1 CBK CONECT FAF 1 CBK CONECT CAS 3 CBG CAM H13 CONECT CAM 3 CAS CAP H14 CONECT CAP 3 CBD CAM H15 CONECT H1 1 CAW CONECT H2 1 CAT CONECT H3 1 CAN CONECT H4 1 CAQ CONECT H5 1 CBI CONECT H6 1 CAU CONECT H7 1 OAA CONECT H8 1 CAO CONECT H9 1 CAL CONECT H10 1 CAR CONECT H11 1 OAE CONECT H12 1 CAV CONECT H13 1 CAS CONECT H14 1 CAM CONECT H15 1 CAP END HET 1D9 53 HETNAM 1D9 3-{(5S)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]- HETNAM 2 1D9 5-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrol-1-y HETNAM 3 1D9 l}benzoic acid FORMUL 1D9 C26 H15 F6 N1 O5 RESIDUE 1DA 33 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 C1 CONECT N6 3 C6 HN61 HN62 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1 1 C1 CONECT H2 1 C2 END HET 1DA 33 HETNAM 1DA 1-DEAZA-ADENOSINE FORMUL 1DA C11 H14 N4 O4 RESIDUE 1DB 36 CONECT O3 1 S CONECT S 4 O3 O1 O2 C1 CONECT O1 2 S H1 CONECT O2 1 S CONECT C1 4 S C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 H101 H102 H103 CONECT H1 1 O1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET 1DB 36 HETSYN 1DB DECANE-1-SULFONIC ACID HETNAM 1DB 1-DECANE-SULFONIC-ACID FORMUL 1DB C10 H22 O3 S1 RESIDUE 1DC 42 CONECT CAH 3 CAF CAS H1 CONECT CAF 3 CAH NAN H2 CONECT NAN 2 CAF CAG CONECT CAG 3 NAN CAI H3 CONECT CAI 3 CAG CAS H4 CONECT CAS 3 CAH CAI CAX CONECT CAX 4 CAS CAA NAP H5 CONECT CAA 4 CAX H6 H7 H8 CONECT NAP 3 CAX CAR H9 CONECT CAR 3 NAP OAB CAL CONECT OAB 1 CAR CONECT CAL 4 CAR CAM H10 H11 CONECT CAM 4 CAL CAT H12 H13 CONECT CAT 3 CAM NAO NAQ CONECT NAO 2 CAT CAV CONECT CAV 3 NAO CAJ CAW CONECT CAJ 3 CAV CAD H14 CONECT CAD 3 CAJ CAE H15 CONECT CAE 3 CAD CAK H16 CONECT CAK 3 CAE CAW H17 CONECT CAW 3 CAV CAK CAU CONECT CAU 3 CAW OAC NAQ CONECT OAC 1 CAU CONECT NAQ 3 CAT CAU H18 CONECT H1 1 CAH CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 CAI CONECT H5 1 CAX CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 NAP CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAJ CONECT H15 1 CAD CONECT H16 1 CAE CONECT H17 1 CAK CONECT H18 1 NAQ END HET 1DC 42 HETNAM 1DC 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin HETNAM 2 1DC -4-yl)ethyl]propanamide FORMUL 1DC C18 H18 N4 O2 RESIDUE 1DD 31 CONECT F20 1 C17 CONECT C17 3 F20 C16 C18 CONECT C16 3 C17 C15 H1 CONECT C15 3 C16 C14 H2 CONECT C18 3 C17 C19 H3 CONECT C19 3 C18 C14 H4 CONECT C14 3 C15 C19 S10 CONECT S10 4 C14 O11 O12 N9 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N9 3 S10 C8 C3 CONECT C8 3 N9 C13 N7 CONECT C13 4 C8 H5 H6 H7 CONECT N7 2 C8 C2 CONECT C2 3 N7 C3 C1 CONECT C3 3 N9 C2 C4 CONECT C4 3 C3 C5 H8 CONECT C5 3 C4 C6 H9 CONECT C6 3 C5 C1 H10 CONECT C1 3 C2 C6 H11 CONECT H1 1 C16 CONECT H2 1 C15 CONECT H3 1 C18 CONECT H4 1 C19 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C1 END HET 1DD 31 HETNAM 1DD 1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole FORMUL 1DD C14 H11 F1 N2 O2 S1 RESIDUE 1DE 47 CONECT CAO 3 CBD CBB H1 CONECT CBD 3 CAO OAQ CBF CONECT OAQ 2 CBD CAP CONECT CAP 4 OAQ OAR H2 H3 CONECT OAR 2 CAP CBF CONECT CBF 3 CBD OAR CAZ CONECT CAZ 3 CBF CL2 CAM CONECT CL2 1 CAZ CONECT CAM 3 CAZ CBB H4 CONECT CBB 3 CAO CAM CBG CONECT CBG 4 CBB CAX NBH H5 CONECT CAX 3 CBG CAU CAV CONECT CAU 3 CAX OAB CBE CONECT OAB 1 CAU CONECT CBE 3 CAU CAL SAS CONECT CAL 3 CBE CAK H6 CONECT CAK 3 CAL CAY H7 CONECT CAY 3 CAK CL1 SAS CONECT CL1 1 CAY CONECT SAS 2 CBE CAY CONECT CAV 3 CAX OAE CAW CONECT OAE 2 CAV H8 CONECT CAW 3 CAV OAC NBH CONECT OAC 1 CAW CONECT NBH 3 CBG CAW CBC CONECT CBC 3 NBH CAN CAJ CONECT CAN 3 CBC CBA H9 CONECT CAJ 3 CBC CAH H10 CONECT CAH 3 CAJ CAI H11 CONECT CAI 3 CAH CBA H12 CONECT CBA 3 CAN CAI CAT CONECT CAT 3 CBA OAD OAA CONECT OAD 1 CAT CONECT OAA 2 CAT H13 CONECT H1 1 CAO CONECT H2 1 CAP CONECT H3 1 CAP CONECT H4 1 CAM CONECT H5 1 CBG CONECT H6 1 CAL CONECT H7 1 CAK CONECT H8 1 OAE CONECT H9 1 CAN CONECT H10 1 CAJ CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 OAA END HET 1DE 47 HETNAM 1DE 3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-3-[(5-chlorot HETNAM 2 1DE hiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-p HETNAM 3 1DE yrrol-1-yl}benzoic acid FORMUL 1DE C23 H13 Cl2 N1 O7 S1 RESIDUE 1DF 22 CONECT C1 3 CO1 CO2 CC CONECT CO1 3 C1 CM1 H1 CONECT CO2 3 C1 CM2 H2 CONECT CM1 3 CO1 CZ N CONECT CM2 3 CO2 OM CZ CONECT OM 2 CM2 CV CONECT CZ 3 CM1 CM2 O3 CONECT CC 3 C1 O1 O2 CONECT CV 4 OM H3 H4 H5 CONECT O1 2 CC H6 CONECT O2 1 CC CONECT O3 2 CZ H7 CONECT N 3 CM1 O11 O22 CONECT O11 1 N CONECT O22 1 N CONECT H1 1 CO1 CONECT H2 1 CO2 CONECT H3 1 CV CONECT H4 1 CV CONECT H5 1 CV CONECT H6 1 O1 CONECT H7 1 O3 END HET 1DF 22 HETNAM 1DF 4-hydroxy-3-methoxy-5-nitrobenzoic acid FORMUL 1DF C8 H7 N1 O6 RESIDUE 1DG 89 CONECT CAT 3 CAR CBN HAT CONECT CAR 3 CAT NAZ HAR CONECT NAZ 2 CAR CAS CONECT CAS 3 NAZ CAU HAS CONECT CAU 3 CAS CBN HAU CONECT CBN 3 CAT CAU CBK CONECT CBK 3 CBN OAD CBT CONECT OAD 1 CBK CONECT CBT 4 CBK CBL CAO HBT CONECT CBL 3 CBT CAQ CBJ CONECT CAQ 3 CBL NBZ HAQ CONECT CBJ 3 CBL OAC NAA CONECT OAC 1 CBJ CONECT NAA 3 CBJ HAA1 HAA2 CONECT CAO 3 CBT CAP HAO CONECT CAP 3 CAO NBZ HAP CONECT NBZ 3 CAQ CAP C1' CONECT C1' 4 NBZ O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PCC CONECT PCC 4 O5' OAM OAF OBI CONECT OAM 2 PCC HAM CONECT OAF 1 PCC CONECT OBI 2 PCC PCD CONECT PCD 4 OBI OAN OAG OBE CONECT OAN 2 PCD HAN CONECT OAG 1 PCD CONECT OBE 2 PCD CAY CONECT CAY 4 OBE CBV HAY1 HAY2 CONECT CBV 4 CAY OBG CBS HBV CONECT OBG 2 CBV CBY CONECT CBS 4 CBV OAJ CBW HBS CONECT OAJ 2 CBS HAJ CONECT CBW 4 CBS OBH CBY HBW CONECT OBH 2 CBW PCB CONECT PCB 4 OBH OAK OAL OAE CONECT OAK 2 PCB HAK CONECT OAL 2 PCB HAL CONECT OAE 1 PCB CONECT CBY 4 OBG CBW N9 HBY CONECT N9 3 CBY C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HBT 1 CBT CONECT HAQ 1 CAQ CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HAM 1 OAM CONECT HAN 1 OAN CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBV 1 CBV CONECT HBS 1 CBS CONECT HAJ 1 OAJ CONECT HBW 1 CBW CONECT HAK 1 OAK CONECT HAL 1 OAL CONECT HBY 1 CBY CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET 1DG 89 HETNAM 1DG (4R)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOT HETNAM 2 1DG IDE FORMUL 1DG C27 H33 N8 O18 P3 RESIDUE 1DH 10 CONECT NAD 2 CAC CAF CONECT CAC 3 NAD CAG H1 CONECT CAG 3 CAC CLG SAE CONECT CLG 1 CAG CONECT SAE 2 CAG CAF CONECT CAF 3 NAD SAE NAA CONECT NAA 3 CAF H2 H3 CONECT H1 1 CAC CONECT H2 1 NAA CONECT H3 1 NAA END HET 1DH 10 HETNAM 1DH 5-chloro-1,3-thiazol-2-amine FORMUL 1DH C3 H3 Cl1 N2 S1 RESIDUE 1DI 38 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 C12 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CL8 C9 CONECT CL8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 CL11 CONECT CL11 1 C10 CONECT C12 3 C2 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 C22 CONECT C15 4 N14 C16 H15 H151 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 C22 CONECT C22 4 N14 C21 H22 H16 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H151 1 C15 CONECT H16 1 C22 END HET 1DI 38 HETNAM 1DI (2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-i HETNAM 2 1DI soindol-2-yl)propan-1-one FORMUL 1DI C17 H16 Cl2 N2 O1 RESIDUE 1DJ 18 CONECT CAG 3 CAE CAI H1 CONECT CAE 3 CAG CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAH H4 CONECT CAH 3 CAF CAI H5 CONECT CAI 3 CAG CAH CAJ CONECT CAJ 4 CAI OAB CAC H6 CONECT OAB 2 CAJ H7 CONECT CAC 2 CAJ CAA CONECT CAA 2 CAC H8 CONECT H1 1 CAG CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAH CONECT H6 1 CAJ CONECT H7 1 OAB CONECT H8 1 CAA END HET 1DJ 18 HETNAM 1DJ (1R)-1-phenylprop-2-yn-1-ol FORMUL 1DJ C9 H8 O1 RESIDUE 1DK 56 CONECT CAC 4 CBA H1 H2 H3 CONECT CBA 3 CAC CAP CBE CONECT CAP 3 CBA CAY H4 CONECT CAY 3 CAP CAA CAZ CONECT CAA 4 CAY H5 H6 H7 CONECT CAZ 3 CAY CAB CAQ CONECT CAB 4 CAZ H8 H9 H10 CONECT CAQ 3 CAZ CBE H11 CONECT CBE 3 CBA CAQ CBF CONECT CBF 4 CBE CAX NBG H24 CONECT CAX 3 CBF CAU CAW CONECT CAU 3 CAX OAE CBC CONECT OAE 1 CAU CONECT CBC 3 CAU CAK SAS CONECT CAK 3 CBC CAI H12 CONECT CAI 3 CAK CAJ H13 CONECT CAJ 3 CAI SAS H14 CONECT SAS 2 CBC CAJ CONECT CAW 3 CAX OAG CAV CONECT OAG 2 CAW H16 CONECT CAV 3 CAW OAF NBG CONECT OAF 1 CAV CONECT NBG 3 CBF CAV CBD CONECT CBD 3 NBG CAO CAN CONECT CAO 3 CBD CAM H17 CONECT CAM 3 CAO CBB H18 CONECT CAN 3 CBD CAL H19 CONECT CAL 3 CAN CBB H20 CONECT CBB 3 CAM CAL CAR CONECT CAR 4 CBB CAT H21 H22 CONECT CAT 3 CAR OAH OAD CONECT OAH 1 CAT CONECT OAD 2 CAT H23 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAP CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAQ CONECT H12 1 CAK CONECT H13 1 CAI CONECT H14 1 CAJ CONECT H16 1 OAG CONECT H17 1 CAO CONECT H18 1 CAM CONECT H19 1 CAN CONECT H20 1 CAL CONECT H21 1 CAR CONECT H22 1 CAR CONECT H23 1 OAD CONECT H24 1 CBF END HET 1DK 56 HETNAM 1DK {4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2 HETNAM 2 1DK ,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl HETNAM 3 1DK }acetic acid FORMUL 1DK C26 H23 N1 O5 S1 RESIDUE 1DL 47 CONECT OAB 2 CAS H1 CONECT CAS 3 OAB OAE CBC CONECT OAE 1 CAS CONECT CBC 3 CAS CAQ CAX CONECT CAQ 3 CBC CBB H2 CONECT CAX 3 CBC CAA CAK CONECT CAA 4 CAX H3 H4 H5 CONECT CAK 3 CAX CAN H6 CONECT CAN 3 CAK CBB H7 CONECT CBB 3 CAQ CAN NBE CONECT NBE 3 CBB CBD CAV CONECT CBD 4 NBE CBA CAW H8 CONECT CBA 3 CBD SAR CAP CONECT SAR 2 CBA CAO CONECT CAO 3 SAR CAY H9 CONECT CAY 3 CAO BRA CAP CONECT BRA 1 CAY CONECT CAP 3 CBA CAY H10 CONECT CAV 3 NBE OAD CAU CONECT OAD 1 CAV CONECT CAU 3 CAV OAF CAW CONECT OAF 2 CAU H11 CONECT CAW 3 CBD CAU CAT CONECT CAT 3 CAW OAC CAZ CONECT OAC 1 CAT CONECT CAZ 3 CAT CAL CAM CONECT CAL 3 CAZ CAI H12 CONECT CAI 3 CAL CAH H13 CONECT CAH 3 CAI CAJ H14 CONECT CAJ 3 CAH CAM H15 CONECT CAM 3 CAZ CAJ H16 CONECT H1 1 OAB CONECT H2 1 CAQ CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAK CONECT H7 1 CAN CONECT H8 1 CBD CONECT H9 1 CAO CONECT H10 1 CAP CONECT H11 1 OAF CONECT H12 1 CAL CONECT H13 1 CAI CONECT H14 1 CAH CONECT H15 1 CAJ CONECT H16 1 CAM END HET 1DL 47 HETNAM 1DL 5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5- HETNAM 2 1DL oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-methylbenzoic acid FORMUL 1DL C23 H16 Br1 N1 O5 S1 RESIDUE 1DM 75 CONECT C21 4 C22 N20 H211 H212 CONECT C22 4 C21 O22 H221 H222 CONECT O22 2 C22 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 N20 H241 H242 CONECT N20 3 C21 C24 C20 CONECT C20 4 N20 C19 H201 H202 CONECT C19 4 C20 C30 N18 H19 CONECT C30 4 C19 N19 H301 H302 CONECT N19 3 C30 C25 C28 CONECT C25 4 N19 C26 H251 H252 CONECT C26 4 C25 O23 H261 H262 CONECT O23 2 C26 C27 CONECT C27 4 O23 C28 H271 H272 CONECT C28 4 N19 C27 H281 H282 CONECT N18 3 C19 C13 H18 CONECT C13 3 N18 O17 C11 CONECT O17 1 C13 CONECT C11 3 C13 C12 C10 CONECT C12 3 C11 C7 H12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N14 C8 CONECT N14 3 C9 O15 O16 CONECT O15 1 N14 CONECT O16 1 N14 CONECT C8 3 C9 C7 H8 CONECT C7 3 C12 C8 O1 CONECT O1 2 C7 C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 C19 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H18 1 N18 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 1DM 75 HETNAM 1DM N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NIT HETNAM 2 1DM RO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN HETNAM 3 1DM -2-YLOXY)-BENZAMIDE FORMUL 1DM C24 H36 N4 O11 RESIDUE 1DN 47 CONECT N12 3 C3 H1 H2 CONECT C3 3 N12 N2 N4 CONECT N2 2 C3 C1 CONECT N4 2 C3 C5 CONECT C5 3 N4 C10 C6 CONECT C10 3 C5 C9 H3 CONECT C9 3 C10 C8 N13 CONECT C8 3 C9 C7 H4 CONECT C7 3 C8 C6 H5 CONECT C6 3 C5 C7 C1 CONECT C1 3 N2 C6 N11 CONECT N11 3 C1 H6 H7 CONECT N13 3 C9 C17 C14 CONECT C17 3 N13 C22 N16 CONECT C22 3 C17 N26 S23 CONECT N26 2 C22 C25 CONECT C25 3 N26 C24 H8 CONECT C24 3 C25 S23 H9 CONECT S23 2 C22 C24 CONECT N16 2 C17 C15 CONECT C15 3 N16 C21 C14 CONECT C21 3 C15 C20 H10 CONECT C20 3 C21 O29 C19 CONECT O29 2 C20 C30 CONECT C30 4 O29 H11 H12 H13 CONECT C19 3 C20 C18 O27 CONECT C18 3 C19 C14 H14 CONECT C14 3 N13 C15 C18 CONECT O27 2 C19 C28 CONECT C28 4 O27 H15 H16 H17 CONECT H1 1 N12 CONECT H2 1 N12 CONECT H3 1 C10 CONECT H4 1 C8 CONECT H5 1 C7 CONECT H6 1 N11 CONECT H7 1 N11 CONECT H8 1 C25 CONECT H9 1 C24 CONECT H10 1 C21 CONECT H11 1 C30 CONECT H12 1 C30 CONECT H13 1 C30 CONECT H14 1 C18 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 END HET 1DN 47 HETNAM 1DN 7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1 HETNAM 2 1DN -yl]quinazoline-2,4-diamine FORMUL 1DN C20 H17 N7 O2 S1 RESIDUE 1DO 39 CONECT O2S 2 C1 H2S CONECT C1 4 O2S C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT H2S 1 O2S CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET 1DO 39 HETNAM 1DO 1-DODECANOL FORMUL 1DO C12 H26 O1 RESIDUE 1DP 38 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO3P 1 O3P CONECT HO2P 1 O2P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 1DP 38 HETSYN 1DP 3-(5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[4,5-b HETSYN 2 1DP ]pyridin-7-amine HETNAM 1DP N1-deaza-adenosine-5'-monophosphate FORMUL 1DP C11 H15 N4 O7 P1 RESIDUE 1DQ 12 CONECT FAA 1 CAI CONECT CAI 4 FAA FAB FAC CAH CONECT FAB 1 CAI CONECT FAC 1 CAI CONECT CAH 3 CAI CAE NAF CONECT CAE 3 CAH NAG H1 CONECT NAG 2 CAE CAD CONECT CAD 3 NAG NAF H3 CONECT NAF 3 CAH CAD H4 CONECT H1 1 CAE CONECT H3 1 CAD CONECT H4 1 NAF END HET 1DQ 12 HETNAM 1DQ 5-(trifluoromethyl)-1H-imidazole FORMUL 1DQ C4 H3 F3 N2 RESIDUE 1DR 28 CONECT CAA 3 CAB CAF NAI CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE CAG CONECT CAG 3 CAF CAH CAJ CONECT CAH 3 CAG NAI CAM CONECT NAI 3 CAA CAH HNAI CONECT CAJ 3 CAG CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM CAN CONECT CAM 3 CAH CAL NAP CONECT CAN 3 CAL CAO CAQ CONECT CAO 3 CAN NAP HAO CONECT NAP 3 CAM CAO HNAP CONECT CAQ 3 CAN OAR HAQ CONECT OAR 1 CAQ CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HNAI 1 NAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HNAP 1 NAP CONECT HAQ 1 CAQ END HET 1DR 28 HETNAM 1DR 1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde FORMUL 1DR C15 H10 N2 O1 RESIDUE 1DS 74 CONECT O6 2 C6 H1 CONECT C6 4 O6 C5 H2 H3 CONECT C5 4 C6 C4 O5 H4 CONECT C4 4 C5 C3 O4 H5 CONECT C3 4 C4 C2 O3 H6 CONECT C2 4 C3 C1 O2 H7 CONECT C1 4 C2 O5 O1 H8 CONECT O5 2 C5 C1 CONECT O1 2 C1 C2' CONECT C2' 4 O1 C3' O2' C1' CONECT C3' 4 C2' C4' O3' H9 CONECT C4' 4 C3' C5' O4' H10 CONECT C5' 4 C4' O2' C6' H11 CONECT O2' 2 C2' C5' CONECT C6' 4 C5' O6' H12 H13 CONECT O6' 2 C6' H14 CONECT O4' 2 C4' H15 CONECT O3' 2 C3' H16 CONECT C1' 4 C2' O1' H17 H18 CONECT O1' 2 C1' C1N CONECT O2 2 C2 H19 CONECT O3 2 C3 H20 CONECT O4 2 C4 H21 CONECT C1N 3 O1' C2N O1N CONECT C2N 4 C1N C3N H22 H23 CONECT O1N 1 C1N CONECT C3N 4 C2N C4N H24 H25 CONECT C4N 4 C3N C5N H26 H27 CONECT C5N 4 C4N H28 H29 C7 CONECT H1 1 O6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C2 CONECT H8 1 C1 CONECT H9 1 C3' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C6' CONECT H13 1 C6' CONECT H14 1 O6' CONECT H15 1 O4' CONECT H16 1 O3' CONECT H17 1 C1' CONECT H18 1 C1' CONECT H19 1 O2 CONECT H20 1 O3 CONECT H21 1 O4 CONECT H22 1 C2N CONECT H23 1 C2N CONECT H24 1 C3N CONECT H25 1 C3N CONECT H26 1 C4N CONECT H27 1 C4N CONECT H28 1 C5N CONECT H29 1 C5N CONECT C7 4 C5N C8 H30 H31 CONECT C8 4 C7 C9 H32 H33 CONECT C9 4 C8 C10 H34 H35 CONECT C10 4 C9 C11 H36 H37 CONECT C11 4 C10 H38 H39 H40 CONECT H30 1 C7 CONECT H31 1 C7 CONECT H32 1 C8 CONECT H33 1 C8 CONECT H34 1 C9 CONECT H35 1 C9 CONECT H36 1 C10 CONECT H37 1 C10 CONECT H38 1 C11 CONECT H39 1 C11 CONECT H40 1 C11 END HET 1DS 74 HETNAM 1DS 1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranosi HETNAM 2 1DS de FORMUL 1DS C22 H40 O12 RESIDUE 1DT 42 CONECT C1 3 C2 C4 C10 CONECT C2 3 C1 N3 H1 CONECT N3 3 C2 C5 H2 CONECT C4 3 C1 C5 N9 CONECT C5 3 N3 C4 N6 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 H3 CONECT C8 3 C7 N9 O18 CONECT N9 2 C4 C8 CONECT C10 3 C1 N11 O12 CONECT N11 3 C10 C13 H4 CONECT O12 1 C10 CONECT C13 4 N11 C14 C15 H5 CONECT C14 4 C13 C16 C17 H6 CONECT C15 4 C13 H7 H8 H9 CONECT C16 4 C14 C17 H10 H11 CONECT C17 4 C14 C16 H12 H13 CONECT O18 2 C8 C19 CONECT C19 3 O18 C20 C24 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C22 H15 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C19 C23 H18 CONECT H1 1 C2 CONECT H2 1 N3 CONECT H3 1 C7 CONECT H4 1 N11 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 END HET 1DT 42 HETNAM 1DT N-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b] HETNAM 2 1DT pyrazine-7-carboxamide FORMUL 1DT C18 H18 N4 O2 RESIDUE 1DU 16 CONECT CAD 3 CAB NAH H1 CONECT CAB 3 CAD CAC H2 CONECT CAC 3 CAB NAG H3 CONECT NAG 2 CAC NAH CONECT NAH 3 CAD NAG CAF CONECT CAF 4 NAH CAE H4 H5 CONECT CAE 4 CAF OAA H6 H7 CONECT OAA 2 CAE H8 CONECT H1 1 CAD CONECT H2 1 CAB CONECT H3 1 CAC CONECT H4 1 CAF CONECT H5 1 CAF CONECT H6 1 CAE CONECT H7 1 CAE CONECT H8 1 OAA END HET 1DU 16 HETNAM 1DU 2-(1H-pyrazol-1-yl)ethanol FORMUL 1DU C5 H8 N2 O1 RESIDUE 1DV 15 CONECT FAB 1 CAJ CONECT CAJ 4 FAB FAC FAD CAI CONECT FAC 1 CAJ CONECT FAD 1 CAJ CONECT CAI 3 CAJ CAE NAF CONECT CAE 3 CAI CAH H1 CONECT CAH 3 CAE CAA NAG CONECT CAA 4 CAH H2 H3 H4 CONECT NAG 3 CAH NAF H5 CONECT NAF 2 CAI NAG CONECT H1 1 CAE CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 NAG END HET 1DV 15 HETNAM 1DV 5-methyl-3-(trifluoromethyl)-1H-pyrazole FORMUL 1DV C5 H5 F3 N2 RESIDUE 1DW 15 CONECT OAA 1 CAD CONECT CAD 3 OAA CAJ H1 CONECT CAJ 3 CAD CAI CAG CONECT CAI 3 CAJ BR1 CAF CONECT BR1 1 CAI CONECT CAF 3 CAI CAE H2 CONECT CAE 3 CAF CAH H3 CONECT CAH 3 CAE OAB CAG CONECT OAB 2 CAH H4 CONECT CAG 3 CAJ CAH H5 CONECT H1 1 CAD CONECT H2 1 CAF CONECT H3 1 CAE CONECT H4 1 OAB CONECT H5 1 CAG END HET 1DW 15 HETNAM 1DW 2-bromo-5-hydroxybenzaldehyde FORMUL 1DW C7 H5 Br1 O2 RESIDUE 1DX 78 CONECT FAA 1 CAC CONECT OAA 1 CBG CONECT CAB 3 CAC CAE HAB CONECT OAB 2 CBH H2 CONECT CAC 3 FAA CAB CAD CONECT OAC 2 CBG H3 CONECT CAD 3 CAC CBN HAD CONECT OAD 1 CBH CONECT CAE 3 CAB CBO HAE CONECT FAE 1 CAI CONECT CAG 3 CAH CAJ HAG CONECT CAH 3 CAG CAI CZD CONECT CAI 4 FAE CAH FAJ FAK CONECT CAJ 3 CAG CBI HAJ CONECT FAJ 1 CAI CONECT CAK 3 CBI CZD HAK CONECT FAK 1 CAI CONECT CAN 3 CAP CBJ HAN CONECT CAO 3 CAQ CBJ HAO CONECT CAP 3 CAN CBK HAP CONECT CAQ 3 CAO CBK HAQ CONECT CAR 3 CAT CBL HAR CONECT CAS 3 CAU CBL HAS CONECT CAT 3 CAR CBM HAT CONECT CAU 3 CAS CBM HAU CONECT CAV 4 CAW CAX HAV HAVA CONECT CAW 4 CAV CBB HAW HAWA CONECT CAX 4 CAV CBG HAX HAXA CONECT CBA 4 CBC CBN HBA HBAA CONECT CBB 4 CAW NBP HBB HBBA CONECT CBC 4 CBA NBP HBC HBCA CONECT CBD 4 OBF CBK HBD HBDA CONECT CBE 4 CBL NBP HBE HBEA CONECT OBF 2 CBD CBO CONECT CBG 3 OAA OAC CAX CONECT CBH 3 OAB OAD CBM CONECT CBI 3 CAJ CAK CBJ CONECT CBJ 3 CAN CAO CBI CONECT CBK 3 CAP CAQ CBD CONECT CBL 3 CAR CAS CBE CONECT CBM 3 CAT CAU CBH CONECT CBN 3 CAD CBA CBO CONECT CBO 3 CAE OBF CBN CONECT NBP 3 CBB CBC CBE CONECT CZD 3 CAH CAK HZD CONECT HAB 1 CAB CONECT H2 1 OAB CONECT H3 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HZD 1 CZD END HET 1DX 78 HETNAM 1DX 4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethy HETNAM 2 1DX l)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzo HETNAM 3 1DX ic acid FORMUL 1DX C35 H33 F4 N1 O5 RESIDUE 1DY 55 CONECT N1 3 C1 C8 H1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C7 3 C2 C6 N2 CONECT N2 2 C7 C8 CONECT C8 3 N1 N2 C9 CONECT C9 4 C8 C10 H6 H7 CONECT C10 4 C9 C11 H8 H9 CONECT C11 3 C10 O2 N3 CONECT O2 1 C11 CONECT N3 3 C11 C12 H10 CONECT C12 3 N3 C13 C15 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C17 H12 CONECT C15 3 C12 C16 H13 CONECT C16 3 C15 C17 H14 CONECT C17 3 C14 C16 C18 CONECT C18 3 C17 O3 N4 CONECT O3 1 C18 CONECT N4 3 C18 C19 H15 CONECT C19 3 N4 C20 C24 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 H17 CONECT C22 3 C21 C23 H18 CONECT C23 3 C22 C24 H19 CONECT C24 3 C19 C23 O4 CONECT O4 2 C24 C25 CONECT C25 4 O4 H20 H21 H22 CONECT H1 1 N1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 N3 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 N4 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C25 END HET 1DY 55 HETNAM 1DY N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin- HETNAM 2 1DY 2-yl)propanoyl]amino}benzamide FORMUL 1DY C25 H22 N4 O4 RESIDUE 1DZ 35 CONECT C01 3 N02 C05 C06 CONECT N02 3 C01 N03 C07 CONECT N03 2 N02 C04 CONECT C04 3 N03 C05 C19 CONECT C05 3 C01 C04 H051 CONECT C06 3 C01 C08 C12 CONECT C07 3 N02 C13 C17 CONECT C08 3 C06 C09 H081 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C06 C11 H121 CONECT C13 3 C07 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 C18 CONECT C17 3 C07 C16 H171 CONECT C18 4 C16 H181 H183 H182 CONECT C19 3 C04 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 H1 CONECT H051 1 C05 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H1 1 O21 END HET 1DZ 35 HETNAM 1DZ 1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic ac HETNAM 2 1DZ id FORMUL 1DZ C17 H14 N2 O2 RESIDUE 1E0 45 CONECT N1 3 N2 C3 C6 CONECT N2 2 N1 C1 CONECT C1 3 N2 C2 C5 CONECT C2 3 C1 C3 N3 CONECT C3 3 N1 C2 H1 CONECT N3 3 C2 C4 H2 CONECT C4 3 N3 N4 O1 CONECT N4 3 C4 H4 H3 CONECT O1 1 C4 CONECT C5 3 C1 N5 O2 CONECT N5 3 C5 H5 H6 CONECT O2 1 C5 CONECT C6 3 N1 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C11 H9 CONECT C10 3 C6 C11 C15 CONECT C11 3 C9 C10 C12 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 O3 CONECT C15 3 C10 C14 H12 CONECT O3 2 C14 C16 CONECT C16 4 O3 C17 H14 H13 CONECT C17 4 C16 C18 H15 H16 CONECT C18 4 C17 H18 H17 H19 CONECT H1 1 C3 CONECT H2 1 N3 CONECT H4 1 N4 CONECT H3 1 N4 CONECT H5 1 N5 CONECT H6 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H14 1 C16 CONECT H13 1 C16 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H18 1 C18 CONECT H17 1 C18 CONECT H19 1 C18 END HET 1E0 45 HETNAM 1E0 4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyra HETNAM 2 1E0 zole-3-carboxamide FORMUL 1E0 C18 H19 N5 O3 RESIDUE 1E1 25 CONECT N26 3 C27 H32 H2 CONECT C27 4 N26 C28 C33 H33 CONECT C28 4 C27 C29 H34 H35 CONECT C29 4 C28 C30 C31 H36 CONECT C30 4 C29 C31 H37 H38 CONECT C31 4 C29 C30 H39 H40 CONECT O32 2 C33 H41 CONECT C33 4 C27 O32 C36 H42 CONECT O34 1 C36 CONECT N35 3 C36 H43 H44 CONECT C36 3 C33 O34 N35 CONECT H32 1 N26 CONECT H33 1 C27 CONECT H34 1 C28 CONECT H35 1 C28 CONECT H36 1 C29 CONECT H37 1 C30 CONECT H38 1 C30 CONECT H39 1 C31 CONECT H40 1 C31 CONECT H41 1 O32 CONECT H42 1 C33 CONECT H43 1 N35 CONECT H44 1 N35 CONECT H2 1 N26 END HET 1E1 25 HETNAM 1E1 (2R,3S)-3-amino-4-cyclopropyl-2-hydroxybutanamide FORMUL 1E1 C7 H14 N2 O2 RESIDUE 1E2 43 CONECT C2 4 C1 O2 C3 H1 CONECT C4 4 C5 C3 O4 H2 CONECT C6 4 C5 S H3 H4 CONECT C5 4 C4 C6 O5 H5 CONECT O10 1 C23 CONECT C23 3 O10 C24 O48 CONECT C24 4 C23 H6 H7 H8 CONECT O48 2 C23 C46 CONECT C46 4 O48 C45 H9 H10 CONECT C45 4 C46 O47 C44 H11 CONECT O47 2 C45 H12 CONECT C44 4 C45 O6 H13 H14 CONECT O6 2 C44 C1 CONECT C1 4 C2 O6 O5 H15 CONECT O2 2 C2 H16 CONECT C3 4 C2 C4 O3 H17 CONECT O3 2 C3 H18 CONECT O4 2 C4 H19 CONECT O5 2 C5 C1 CONECT S 4 C6 O9 O7 O8 CONECT O9 1 S CONECT O7 1 S CONECT O8 2 S H20 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C5 CONECT H6 1 C24 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C46 CONECT H10 1 C46 CONECT H11 1 C45 CONECT H12 1 O47 CONECT H13 1 C44 CONECT H14 1 C44 CONECT H15 1 C1 CONECT H16 1 O2 CONECT H17 1 C3 CONECT H18 1 O3 CONECT H19 1 O4 CONECT H20 1 O8 END HET 1E2 43 HETNAM 1E2 (2S)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta HETNAM 2 1E2 -D-glucopyranoside FORMUL 1E2 C11 H20 O11 S1 RESIDUE 1E3 33 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB H1 CONECT N 3 CA H2 H3 CONECT CB 4 CA CAJ H5 H6 CONECT CAJ 4 CB CAI H7 H8 CONECT CAI 4 CAJ CAH H9 H10 CONECT CAH 4 CAI CAG H11 H12 CONECT CAG 4 CAH CAF H13 H14 CONECT CAF 4 CAG CAE H15 H16 CONECT CAE 4 CAF NAA H17 H18 CONECT NAA 3 CAE H19 H20 CONECT OXT 2 C HXT CONECT H1 1 CA CONECT H2 1 N CONECT H3 1 N CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAH CONECT H12 1 CAH CONECT H13 1 CAG CONECT H14 1 CAG CONECT H15 1 CAF CONECT H16 1 CAF CONECT H17 1 CAE CONECT H18 1 CAE CONECT H19 1 NAA CONECT H20 1 NAA CONECT HXT 1 OXT END HET 1E3 33 HETNAM 1E3 (2S)-2,9-diaminononanoic acid FORMUL 1E3 C9 H20 N2 O2 RESIDUE 1E4 82 CONECT C1 3 C2 C6 N47 CONECT C2 3 C1 C3 O42 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 O9 CONECT C5 3 C4 C6 CL4 CONECT C6 3 C1 C5 H2 CONECT O9 2 C4 C10 CONECT C10 4 O9 C11 H3 H4 CONECT C11 4 C10 C14 O71 H5 CONECT C14 4 C11 C40 O75 H6 CONECT C15 4 C16 C40 O77 H7 CONECT C16 4 C15 O17 H8 H9 CONECT O17 2 C16 C20 CONECT C20 3 O17 C21 C25 CONECT C21 3 C20 C22 H10 CONECT C22 3 C21 C23 C29 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 F30 CONECT C25 3 C20 C24 H12 CONECT C29 3 C22 C31 N35 CONECT F30 1 C24 CONECT C31 3 C29 C32 H13 CONECT C32 3 C31 C33 H14 CONECT C33 3 C32 C34 C39 CONECT C34 3 C33 N35 H15 CONECT N35 2 C29 C34 CONECT C39 3 C33 O65 O67 CONECT C40 4 C14 C15 O74 H16 CONECT CL4 1 C5 CONECT O42 2 C2 C43 CONECT C43 4 O42 H17 H18 H19 CONECT N47 3 C1 C48 H20 CONECT C48 3 N47 C49 O50 CONECT C49 4 C48 S51 H21 H22 CONECT O50 1 C48 CONECT S51 2 C49 C54 CONECT C54 3 S51 C55 N59 CONECT C55 3 C54 C56 H23 CONECT C56 3 C55 C57 H24 CONECT C57 3 C56 C58 C63 CONECT C58 3 C57 N59 H25 CONECT N59 2 C54 C58 CONECT C63 3 C57 O64 O66 CONECT O64 1 C63 CONECT O65 2 C39 H26 CONECT O66 2 C63 H27 CONECT O67 1 C39 CONECT O71 2 C11 H28 CONECT O74 2 C40 H29 CONECT O75 2 C14 H30 CONECT O77 2 C15 H31 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C21 CONECT H11 1 C23 CONECT H12 1 C25 CONECT H13 1 C31 CONECT H14 1 C32 CONECT H15 1 C34 CONECT H16 1 C40 CONECT H17 1 C43 CONECT H18 1 C43 CONECT H19 1 C43 CONECT H20 1 N47 CONECT H21 1 C49 CONECT H22 1 C49 CONECT H23 1 C55 CONECT H24 1 C56 CONECT H25 1 C58 CONECT H26 1 O65 CONECT H27 1 O66 CONECT H28 1 O71 CONECT H29 1 O74 CONECT H30 1 O75 CONECT H31 1 O77 END HET 1E4 82 HETNAM 1E4 1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-( HETNAM 2 1E4 {[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chlor HETNAM 3 1E4 o-5-methoxyphenyl]-D-mannitol FORMUL 1E4 C33 H31 Cl1 F1 N3 O12 S1 RESIDUE 1E5 31 CONECT C1 3 C2 C6 C17 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F31 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 H3 CONECT O7 2 C5 C8 CONECT C8 4 O7 C9 H4 H5 CONECT C9 3 C8 O12 O13 CONECT O12 1 C9 CONECT O13 2 C9 H6 CONECT C17 3 C1 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H7 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H8 CONECT C22 3 C17 C21 H9 CONECT C23 3 C20 O24 O25 CONECT O24 2 C23 H10 CONECT O25 1 C23 CONECT F31 1 C3 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 O13 CONECT H7 1 C19 CONECT H8 1 C21 CONECT H9 1 C22 CONECT H10 1 O24 END HET 1E5 31 HETNAM 1E5 6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxy HETNAM 2 1E5 lic acid FORMUL 1E5 C14 H10 F1 N1 O5 RESIDUE 1E6 48 CONECT C1 3 C2 O3 O4 CONECT C2 3 C1 C5 C9 CONECT O3 2 C1 H1 CONECT O4 1 C1 CONECT C5 3 C2 N6 H2 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 S10 CONECT C8 3 C7 C9 H3 CONECT C9 3 C2 C8 H4 CONECT S10 2 C7 C11 CONECT C11 4 S10 C12 H5 H6 CONECT C12 3 C11 N15 O43 CONECT N15 3 C12 C16 H7 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 CL3 CONECT C19 3 C18 C20 O22 CONECT C20 3 C19 C21 H9 CONECT C21 3 C16 C20 O37 CONECT O22 2 C19 C23 CONECT C23 4 O22 C24 H10 H11 CONECT C24 4 C23 C27 O44 H12 CONECT C27 4 C24 O28 H13 H14 CONECT O28 2 C27 H15 CONECT CL3 1 C18 CONECT O37 2 C21 C38 CONECT C38 4 O37 H16 H17 H18 CONECT O43 1 C12 CONECT O44 2 C24 H19 CONECT H1 1 O3 CONECT H2 1 C5 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 N15 CONECT H8 1 C17 CONECT H9 1 C20 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 O28 CONECT H16 1 C38 CONECT H17 1 C38 CONECT H18 1 C38 CONECT H19 1 O44 END HET 1E6 48 HETNAM 1E6 6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-me HETNAM 2 1E6 thoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carbo HETNAM 3 1E6 xylic acid FORMUL 1E6 C18 H19 Cl1 N2 O7 S1 RESIDUE 1E7 36 CONECT C1 3 N2 O4 C6 CONECT N2 3 C1 C3 H1 CONECT C3 3 N2 C23 C27 CONECT O4 1 C1 CONECT C6 4 C1 S7 H2 H3 CONECT S7 2 C6 C10 CONECT C10 3 S7 C11 N15 CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 N15 H6 CONECT N15 2 C10 C14 CONECT C19 3 C13 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 H7 CONECT C23 3 C3 C24 H8 CONECT C24 3 C23 C25 CL3 CONECT C25 3 C24 C26 H9 CONECT C26 3 C25 C27 H10 CONECT C27 3 C3 C26 O31 CONECT O31 2 C27 C33 CONECT CL3 1 C24 CONECT C33 4 O31 H11 H12 H13 CONECT H1 1 N2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C14 CONECT H7 1 O21 CONECT H8 1 C23 CONECT H9 1 C25 CONECT H10 1 C26 CONECT H11 1 C33 CONECT H12 1 C33 CONECT H13 1 C33 END HET 1E7 36 HETNAM 1E7 6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulf HETNAM 2 1E7 anyl)pyridine-3-carboxylic acid FORMUL 1E7 C15 H13 Cl1 N2 O4 S1 RESIDUE 1E8 57 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NBF CONECT C5 3 C4 C6 CBB CONECT C6 3 N1 C5 NAB CONECT CAA 3 CAD HAA HAAA CONECT NAB 3 C6 HNAB HNAA CONECT OAC 1 CAW CONECT CAD 3 CAA CAW HAD CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAI HAF CONECT CAG 3 CAE CAJ HAG CONECT CAI 3 CAF CAY HAI CONECT CAJ 3 CAG CAY HAJ CONECT CAK 3 CAM CAZ HAK CONECT CAL 3 CAN CAZ HAL CONECT CAM 3 CAK CBA HAM CONECT CAN 3 CAL CBA HAN CONECT CAO 4 CAP CAQ HAO HAOA CONECT CAP 4 CAO CBE HAP HAPA CONECT CAQ 4 CAO NBG HAQ HAQA CONECT CAR 4 CBE NBG HAR HARA CONECT NAU 2 CBB NBF CONECT OAV 2 CAY CAZ CONECT CAW 3 OAC CAD NBG CONECT CAY 3 CAI CAJ OAV CONECT CAZ 3 CAK CAL OAV CONECT CBA 3 CAM CAN CBB CONECT CBB 3 C5 NAU CBA CONECT CBE 4 CAP CAR NBF HBE CONECT NBF 3 C4 NAU CBE CONECT NBG 3 CAQ CAR CAW CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HBE 1 CBE END HET 1E8 57 HETSYN 1E8 Imbruvica, PCI-32765 HETNAM 1E8 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4- HETNAM 2 1E8 d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one FORMUL 1E8 C25 H24 N6 O2 RESIDUE 1E9 103 CONECT C1 4 C2 C3 H1 H2 CONECT C2 4 C1 C4 N2 H3 CONECT C3 4 C1 N1 H4 H5 CONECT C4 4 C2 S1 H6 H7 CONECT S1 2 C4 C5 CONECT C5 3 S1 C8 C12 CONECT N1 3 C3 C6 C7 CONECT C6 4 N1 H9 H10 H11 CONECT C7 4 N1 H12 H13 H14 CONECT C8 3 C5 C9 H15 CONECT C9 3 C8 C10 H16 CONECT C10 3 C9 C11 H17 CONECT C11 3 C10 C12 H18 CONECT C12 3 C5 C11 H19 CONECT N2 3 C2 C17 H20 CONECT C13 3 C14 C18 H21 CONECT C14 3 C13 C15 S2 CONECT C15 3 C14 C16 H22 CONECT C16 3 C15 C17 N7 CONECT C17 3 N2 C16 C18 CONECT C18 3 C13 C17 H23 CONECT S2 4 C14 O1 O2 N6 CONECT O1 1 S2 CONECT O2 1 S2 CONECT C19 3 C20 C24 H24 CONECT C20 3 C19 C21 H25 CONECT C21 3 C20 C22 C25 CONECT C22 3 C21 C23 C31 CONECT C23 3 C22 C24 H26 CONECT C24 3 C19 C23 H27 CONECT C25 3 C21 C26 C30 CONECT C26 3 C25 C27 H28 CONECT C27 3 C26 C28 H29 CONECT C28 3 C27 C29 CL1 CONECT C29 3 C28 C30 H30 CONECT C30 3 C25 C29 H31 CONECT C31 4 C22 N3 H32 H33 CONECT N3 3 C31 C32 C35 CONECT C32 4 N3 C33 H35 H36 CONECT C33 4 C32 N4 H37 H38 CONECT N4 3 C33 C34 C36 CONECT C34 4 N4 C35 H39 H40 CONECT C35 4 N3 C34 H41 H42 CONECT C36 3 N4 C37 C39 CONECT C37 3 C36 C41 H43 CONECT C38 3 C39 C40 H44 CONECT C39 3 C36 C38 H45 CONECT C40 3 C38 C41 C42 CONECT C41 3 C37 C40 S3 CONECT S3 4 C41 N5 O3 O4 CONECT N5 2 S3 C42 CONECT C42 3 C40 N5 N6 CONECT N6 3 S2 C42 H46 CONECT O3 1 S3 CONECT O4 1 S3 CONECT CL1 1 C28 CONECT N7 3 C16 O5 O6 CONECT O5 1 N7 CONECT O6 1 N7 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C8 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 N2 CONECT H21 1 C13 CONECT H22 1 C15 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C23 CONECT H27 1 C24 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C29 CONECT H31 1 C30 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H35 1 C32 CONECT H36 1 C32 CONECT H37 1 C33 CONECT H38 1 C33 CONECT H39 1 C34 CONECT H40 1 C34 CONECT H41 1 C35 CONECT H42 1 C35 CONECT H43 1 C37 CONECT H44 1 C38 CONECT H45 1 C39 CONECT H46 1 N6 END HET 1E9 103 HETNAM 1E9 N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl} HETNAM 2 1E9 -1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethy HETNAM 3 1E9 lamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenz HETNAM 4 1E9 enesulfonamide FORMUL 1E9 C42 H44 Cl1 N7 O6 S3 RESIDUE 1EA 53 CONECT O1 1 C22 CONECT C22 3 O1 O2 C3 CONECT O2 2 C22 H1 CONECT C3 3 C22 C4 C2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 F1 C7 CONECT F1 1 C6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 N1 CONECT N1 2 C9 C1 CONECT C1 3 N1 C2 C10 CONECT C2 3 C3 C1 H2 CONECT C10 3 C1 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C24 C13 CONECT C24 4 C14 C26 C25 H3 CONECT C26 4 C24 H262 H261 H263 CONECT C25 4 C24 H252 H251 H4 CONECT C13 3 C14 C12 O3 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 C23 CONECT C23 4 C11 H232 H233 H231 CONECT O3 2 C13 C16 CONECT C16 3 O3 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H1 1 O2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H15 1 C15 CONECT H3 1 C24 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H263 1 C26 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H4 1 C25 CONECT H12 1 C12 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H231 1 C23 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET 1EA 53 HETNAM 1EA 6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]qu HETNAM 2 1EA inoline-4-carboxylic acid FORMUL 1EA C26 H22 F1 N1 O3 RESIDUE 1EB 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N13 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 H5 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 C12 H6 CONECT C11 4 C10 C12 H7 H8 CONECT C12 4 C10 C11 H9 H10 CONECT N13 3 C3 O14 O15 CONECT O14 1 N13 CONECT O15 1 N13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N7 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 END HET 1EB 25 HETNAM 1EB N-(4-nitrophenyl)cyclopropanecarboxamide FORMUL 1EB C10 H10 N2 O3 RESIDUE 1EC 38 CONECT O3 2 C1 H1 CONECT C1 3 O3 O2 C5 CONECT O2 1 C1 CONECT C5 4 C1 N16 C15 C6 CONECT N16 3 C5 H2 H3 CONECT C15 4 C5 C19 H5 H6 CONECT C19 4 C15 C20 H7 H8 CONECT C20 4 C19 O21 H9 H10 CONECT O21 2 C20 H11 CONECT C6 4 C5 C7 H12 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 4 C7 C9 H16 H17 CONECT C9 4 C8 B10 H18 H19 CONECT B10 4 C9 O23 O13 O11 CONECT O23 2 B10 H20 CONECT O13 2 B10 H21 CONECT O11 2 B10 H22 CONECT H1 1 O3 CONECT H2 1 N16 CONECT H3 1 N16 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 O21 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 O23 CONECT H21 1 O13 CONECT H22 1 O11 END HET 1EC 38 HETNAM 1EC [(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)bora HETNAM 2 1EC te(1-) FORMUL 1EC C9 H21 B1 N1 O6 1- RESIDUE 1ED 41 CONECT OB 1 CB CONECT CB 3 OB CAB NA CONECT CAB 4 CB CBB NB H1 CONECT CBB 4 CAB CGB H2 H3 CONECT CGB 3 CBB CD4 CD3 CONECT CD4 3 CGB CE4 H4 CONECT CE4 3 CD4 CZB H5 CONECT CZB 3 CE4 OHB CE3 CONECT OHB 2 CZB H6 CONECT CE3 3 CZB CD3 H7 CONECT CD3 3 CGB CE3 H8 CONECT NB 3 CAB CA H9 CONECT CA 3 NB OA CAA CONECT OA 1 CA CONECT NA 3 CB CAA H10 CONECT CAA 4 CA NA CBA H11 CONECT CBA 4 CAA CGA H12 H13 CONECT CGA 3 CBA CD1 CD2 CONECT CD1 3 CGA CE1 H14 CONECT CE1 3 CD1 CZA H15 CONECT CZA 3 CE1 CE2 H16 CONECT CE2 3 CZA CD2 H17 CONECT CD2 3 CGA CE2 H18 CONECT H1 1 CAB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CD4 CONECT H5 1 CE4 CONECT H6 1 OHB CONECT H7 1 CE3 CONECT H8 1 CD3 CONECT H9 1 NB CONECT H10 1 NA CONECT H11 1 CAA CONECT H12 1 CBA CONECT H13 1 CBA CONECT H14 1 CD1 CONECT H15 1 CE1 CONECT H16 1 CZA CONECT H17 1 CE2 CONECT H18 1 CD2 END HET 1ED 41 HETNAM 1ED (3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dion HETNAM 2 1ED e FORMUL 1ED C18 H18 N2 O3 RESIDUE 1EE 50 CONECT O3 2 C1 H1 CONECT C1 3 O3 O2 C4 CONECT O2 1 C1 CONECT C4 4 C1 N5 C6 C13 CONECT N5 3 C4 H2 H3 CONECT C6 4 C4 C7 H5 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C8 B10 H11 H12 CONECT B10 4 C9 O22 O12 O11 CONECT O22 2 B10 H13 CONECT O12 2 B10 H14 CONECT O11 2 B10 H15 CONECT C13 4 C4 C14 H16 H17 CONECT C14 4 C13 N15 H18 H19 CONECT N15 3 C14 C20 C16 CONECT C20 4 N15 C19 H21 H22 CONECT C19 4 C20 C18 H23 H24 CONECT C18 4 C19 O21 C17 H25 CONECT O21 2 C18 H26 CONECT C17 4 C18 C16 H27 H28 CONECT C16 4 N15 C17 H29 H30 CONECT H1 1 O3 CONECT H2 1 N5 CONECT H3 1 N5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 O22 CONECT H14 1 O12 CONECT H15 1 O11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C19 CONECT H24 1 C19 CONECT H25 1 C18 CONECT H26 1 O21 CONECT H27 1 C17 CONECT H28 1 C17 CONECT H29 1 C16 CONECT H30 1 C16 END HET 1EE 50 HETNAM 1EE [(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)hept HETNAM 2 1EE yl](trihydroxy)borate(1-) FORMUL 1EE C13 H28 B1 N2 O6 1- RESIDUE 1EF 58 CONECT CAU 3 CAV CAT H1 CONECT CAV 3 CAU CAZ CAW CONECT CAZ 3 CAV CBA H2 CONECT CBA 3 CAZ CBB H3 CONECT CBB 3 CBA CBC H4 CONECT CBC 3 CBB CAW H5 CONECT CAW 3 CAV CBC CAX CONECT CAX 3 CAW CAY H6 CONECT CAY 3 CAX CAT H7 CONECT CAT 3 CAU CAY CAR CONECT CAR 4 CAT CAQ H8 H9 CONECT CAQ 4 CAR CAS NAB H10 CONECT CAS 4 CAQ CBD H11 H12 CONECT CBD 3 CAS NBF OBE CONECT NBF 3 CBD OBG H13 CONECT OBG 2 NBF H14 CONECT OBE 1 CBD CONECT NAB 3 CAQ CAC NAA CONECT CAC 3 NAB CAD H15 CONECT NAA 2 NAB NAE CONECT NAE 2 NAA CAD CONECT CAD 3 CAC NAE CAF CONECT CAF 4 CAD NAG H16 H17 CONECT NAG 3 CAF CAH H18 CONECT CAH 3 NAG OAJ CAI CONECT OAJ 1 CAH CONECT CAI 3 CAH CAK CAO CONECT CAK 3 CAI CAL H19 CONECT CAL 3 CAK CAM H20 CONECT CAM 3 CAL CAP CAN CONECT CAP 4 CAM H21 H22 H23 CONECT CAN 3 CAM CAO H24 CONECT CAO 3 CAI CAN H25 CONECT H1 1 CAU CONECT H2 1 CAZ CONECT H3 1 CBA CONECT H4 1 CBB CONECT H5 1 CBC CONECT H6 1 CAX CONECT H7 1 CAY CONECT H8 1 CAR CONECT H9 1 CAR CONECT H10 1 CAQ CONECT H11 1 CAS CONECT H12 1 CAS CONECT H13 1 NBF CONECT H14 1 OBG CONECT H15 1 CAC CONECT H16 1 CAF CONECT H17 1 CAF CONECT H18 1 NAG CONECT H19 1 CAK CONECT H20 1 CAL CONECT H21 1 CAP CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAN CONECT H25 1 CAO END HET 1EF 58 HETNAM 1EF N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxob HETNAM 2 1EF utan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzam HETNAM 3 1EF ide FORMUL 1EF C25 H25 N5 O3 RESIDUE 1EG 54 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H1 H2 CONECT N3 3 C2 C4 H3 CONECT C5 3 C6 C4 N7 CONECT C4 3 N3 C5 N9 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H4 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H5 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H6 CONECT O2' 2 C2' H7 CONECT C3' 4 C2' O3' C4' H8 CONECT O3' 2 C3' H9 CONECT C4' 4 O4' C3' C5' H10 CONECT C5' 4 C4' O5' H11 H12 CONECT O5' 2 C5' SBG CONECT SBG 4 O5' OAF OAG NAQ CONECT OAF 1 SBG CONECT OAG 1 SBG CONECT NAQ 3 SBG C H15 CONECT C 3 NAQ O CA CONECT O 1 C CONECT CA 4 C N CB H16 CONECT N 3 CA H17 H18 CONECT CB 4 CA CG H20 H21 CONECT CG 4 CB CD H22 H23 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD H24 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N3 CONECT H4 1 C8 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H15 1 NAQ CONECT H16 1 CA CONECT H17 1 N CONECT H18 1 N CONECT H20 1 CB CONECT H21 1 CB CONECT H22 1 CG CONECT H23 1 CG CONECT H24 1 OE2 END HET 1EG 54 HETNAM 1EG 5'-O-(L-alpha-glutamylsulfamoyl)guanosine FORMUL 1EG C15 H21 N7 O10 S1 RESIDUE 1EH 42 CONECT CAB 3 CAE CAA H1 CONECT CAE 3 CAB CL NAH CONECT CL 1 CAE CONECT NAH 2 CAE CAF CONECT CAF 3 NAH CAC H2 CONECT CAC 3 CAF CAA H3 CONECT CAA 3 CAB CAC CAD CONECT CAD 4 CAA NAG H4 H5 CONECT NAG 3 CAD CAM H6 CONECT CAM 3 NAG OAP CAL CONECT OAP 1 CAM CONECT CAL 3 CAM SAK CAO CONECT SAK 2 CAL CAJ CONECT CAO 3 CAL CAN H7 CONECT CAN 3 CAO CAJ H8 CONECT CAJ 3 SAK CAN CAV CONECT CAV 3 CAJ CAY CAR CONECT CAY 3 CAV CAX H9 CONECT CAX 3 CAY CAT H10 CONECT CAT 3 CAX CAQ H11 CONECT CAQ 3 CAT SAS CAR CONECT SAS 2 CAQ CAW CONECT CAR 3 CAV CAQ CAU CONECT CAU 3 CAR CAW H12 CONECT CAW 3 SAS CAU CAZ CONECT CAZ 3 CAW OBB NBA CONECT OBB 1 CAZ CONECT NBA 3 CAZ H13 H14 CONECT H1 1 CAB CONECT H2 1 CAF CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 NAG CONECT H7 1 CAO CONECT H8 1 CAN CONECT H9 1 CAY CONECT H10 1 CAX CONECT H11 1 CAT CONECT H12 1 CAU CONECT H13 1 NBA CONECT H14 1 NBA END HET 1EH 42 HETNAM 1EH 4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen- HETNAM 2 1EH 2-yl)-1-benzothiophene-2-carboxamide FORMUL 1EH C20 H14 Cl1 N3 O2 S2 RESIDUE 1EI 52 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C5 3 C6 C4 N7 CONECT C4 3 N3 C5 N9 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H3 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H4 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H5 CONECT O2' 2 C2' H6 CONECT C3' 4 C2' O3' C4' H7 CONECT O3' 2 C3' H8 CONECT C4' 4 O4' C3' C5' H9 CONECT C5' 4 C4' O5' H10 H11 CONECT O5' 2 C5' SBF CONECT SBF 4 O5' OAE OAF NAQ CONECT OAE 1 SBF CONECT OAF 1 SBF CONECT NAQ 3 SBF C H14 CONECT C 3 NAQ O CA CONECT O 1 C CONECT CA 4 C N CB H15 CONECT N 3 CA H16 H17 CONECT CB 4 CA CG H19 H20 CONECT CG 4 CB CD H21 H22 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD H23 CONECT OE2 1 CD CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 C1' CONECT H5 1 C2' CONECT H6 1 O2' CONECT H7 1 C3' CONECT H8 1 O3' CONECT H9 1 C4' CONECT H10 1 C5' CONECT H11 1 C5' CONECT H14 1 NAQ CONECT H15 1 CA CONECT H16 1 N CONECT H17 1 N CONECT H19 1 CB CONECT H20 1 CB CONECT H21 1 CG CONECT H22 1 CG CONECT H23 1 OE1 END HET 1EI 52 HETNAM 1EI 5'-O-(L-alpha-glutamylsulfamoyl)inosine FORMUL 1EI C15 H20 N6 O10 S1 RESIDUE 1EJ 35 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 F26 CONECT C03 3 C02 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H061 CONECT C07 3 C05 N08 N11 CONECT N08 3 C07 C09 C12 CONECT C09 3 N08 N10 S18 CONECT N10 2 C09 N11 CONECT N11 2 C07 N10 CONECT C12 3 N08 C13 C17 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H161 CONECT C17 3 C12 C16 H171 CONECT S18 2 C09 H181 CONECT S19 2 C14 C20 CONECT C20 3 S19 C21 C22 CONECT C21 3 C15 C20 CL2 CONECT C22 3 C20 O23 O24 CONECT O23 2 C22 H1 CONECT O24 1 C22 CONECT CL2 1 C21 CONECT F26 1 C02 CONECT H011 1 C01 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H061 1 C06 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 S18 CONECT H1 1 O23 END HET 1EJ 35 HETNAM 1EJ 3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-tria HETNAM 2 1EJ zol-4-yl]-1-benzothiophene-2-carboxylic acid FORMUL 1EJ C17 H9 Cl1 F1 N3 O2 S2 RESIDUE 1EK 38 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 S07 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 H4 CONECT S07 2 C03 C08 CONECT C08 3 S07 C09 C10 CONECT C09 3 C04 C08 CL2 CONECT C10 3 C08 N11 N14 CONECT N11 3 C10 C12 C20 CONECT C12 3 N11 N13 S15 CONECT N13 2 C12 N14 CONECT N14 2 C10 N13 CONECT S15 2 C12 C16 CONECT C16 4 S15 C17 H5 H6 CONECT C17 3 C16 O18 O19 CONECT O18 2 C17 H7 CONECT O19 1 C17 CONECT C20 3 N11 C21 C25 CONECT C21 3 C20 C22 H8 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C20 C24 H12 CONECT CL2 1 C09 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 O18 CONECT H8 1 C21 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C25 END HET 1EK 38 HETNAM 1EK {[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-t HETNAM 2 1EK riazol-3-yl]sulfanyl}acetic acid FORMUL 1EK C18 H12 Cl1 N3 O2 S2 RESIDUE 1EL 35 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 C9 C10 CONECT C9 3 C5 C8 C14 CONECT C10 3 C8 C11 C12 CONECT C11 4 C10 H11 H11A H11B CONECT C12 3 C10 C13 C16 CONECT C13 3 C12 C14 C19 CONECT C14 3 C9 C13 C15 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C12 C17 H16 H16A CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 C13 N18 O19 CONECT O19 1 C19 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HN7 1 N7 END HET 1EL 35 HETNAM 1EL 9-hydroxy-5,11-dimethyl-4,6-dihydro-1H-pyrido[4,3-b]car HETNAM 2 1EL bazol-1-one FORMUL 1EL C17 H14 N2 O2 RESIDUE 1EM 81 CONECT O11 1 C11 CONECT C11 3 O11 C12 O41 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O21 1 C21 CONECT C21 3 O21 C22 O42 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT C41 4 O41 C42 H411 H412 CONECT O41 2 C11 C41 CONECT C42 4 C41 O42 C43 H42 CONECT O42 2 C21 C42 CONECT C43 4 C42 O43 H431 H432 CONECT O43 2 C43 HO43 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HO43 1 O43 END HET 1EM 81 HETNAM 1EM (1S)-2-HYDROXY-1-[(NONANOYLOXY)METHYL]ETHYL MYRISTATE FORMUL 1EM C26 H50 O5 RESIDUE 1EN 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 C7 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 O20 CONECT C6 3 C1 C5 H3 CONECT C7 3 N3 N8 C10 CONECT N8 2 C7 N9 CONECT N9 2 C4 N8 CONECT C10 4 C7 C11 C12 C13 CONECT C11 3 C10 C14 C18 CONECT C12 4 C10 C13 H4 H5 CONECT C13 4 C10 C12 H6 H7 CONECT C14 3 C11 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 CL19 CONECT C17 3 C16 C18 H10 CONECT C18 3 C11 C17 H11 CONECT CL19 1 C16 CONECT O20 2 C5 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 F27 CONECT C23 3 C22 C24 H12 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C21 C25 H15 CONECT F27 1 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 END HET 1EN 42 HETNAM 1EN 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1 HETNAM 2 1EN ,2,4]triazolo[4,3-a]pyridine FORMUL 1EN C21 H15 Cl1 F1 N3 O1 RESIDUE 1EO 43 CONECT C1 3 C2 C6 O24 CONECT C2 3 C1 C3 F25 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT C7 3 N10 C12 N15 CONECT C8 3 N9 N15 C16 CONECT N9 2 C8 N10 CONECT N10 2 C7 N9 CONECT C11 3 C14 N15 H6 CONECT C12 3 C7 C13 O24 CONECT C13 3 C12 C14 H7 CONECT C14 3 C11 C13 H8 CONECT N15 3 C7 C8 C11 CONECT C16 4 C8 C17 C21 C22 CONECT C17 4 C16 C18 H9 H10 CONECT C18 4 C17 C19 H11 H12 CONECT C19 4 C18 C20 C22 O23 CONECT C20 4 C19 C21 H13 H14 CONECT C21 4 C16 C20 H15 H16 CONECT C22 4 C16 C19 H17 H18 CONECT O23 2 C19 H19 CONECT O24 2 C1 C12 CONECT F25 1 C2 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 O23 END HET 1EO 43 HETNAM 1EO (1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyr HETNAM 2 1EO idin-3-yl]bicyclo[2.2.1]heptan-1-ol FORMUL 1EO C19 H18 F1 N3 O2 RESIDUE 1EP 45 CONECT N1 3 C2 C6 C11 CONECT C2 3 N1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H1 CONECT C5 4 N4 C6 C8 H2 CONECT C6 3 N1 C5 O7 CONECT O7 1 C6 CONECT C8 4 C5 C9 C10 H3 CONECT C9 4 C8 H4 H5 H6 CONECT C10 4 C8 H7 H8 H9 CONECT C11 4 N1 C12 H10 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H14 CONECT C17 3 C12 C16 H15 CONECT C18 4 C15 C19 C20 C21 CONECT C19 4 C18 H16 H17 H18 CONECT C20 4 C18 H19 H20 H21 CONECT C21 4 C18 H22 H23 H24 CONECT H1 1 N4 CONECT H2 1 C5 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C21 END HET 1EP 45 HETNAM 1EP (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidin HETNAM 2 1EP e-2,4-dione FORMUL 1EP C17 H24 N2 O2 RESIDUE 1EQ 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 C7 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C20 CONECT C6 3 C1 C5 H3 CONECT C7 3 N3 N8 C10 CONECT N8 2 C7 N9 CONECT N9 2 C4 N8 CONECT C10 4 C7 C11 C12 C13 CONECT C11 3 C10 C14 C18 CONECT C12 4 C10 C13 H4 H5 CONECT C13 4 C10 C12 H6 H7 CONECT C14 3 C11 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 CL19 CONECT C17 3 C16 C18 H10 CONECT C18 3 C11 C17 H11 CONECT CL19 1 C16 CONECT C20 4 C5 C21 C22 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C20 C21 H15 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 END HET 1EQ 38 HETNAM 1EQ 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]t HETNAM 2 1EQ riazolo[4,3-a]pyridine FORMUL 1EQ C18 H16 Cl1 N3 RESIDUE 1ER 34 CONECT O 1 C13 CONECT C13 3 O N C9 CONECT N 3 C13 C12 H4 CONECT C12 3 N C11 H1 CONECT C11 3 C12 C10 H2 CONECT C10 3 C11 C9 H3 CONECT C9 3 C13 C10 C8 CONECT C8 3 C9 C7 C14 CONECT C7 3 C8 C6 H5 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H7 CONECT C14 3 C8 C4 H8 CONECT C4 3 C5 C14 C1 CONECT C1 4 C4 C3 C2 C CONECT C3 4 C1 H9 H10 H11 CONECT C2 4 C1 H12 H13 H14 CONECT C 4 C1 H15 H16 H17 CONECT H1 1 C12 CONECT H2 1 C11 CONECT H3 1 C10 CONECT H5 1 C7 CONECT H6 1 C6 CONECT H7 1 C5 CONECT H8 1 C14 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C CONECT H4 1 N END HET 1ER 34 HETNAM 1ER 3-(3-tert-butylphenyl)pyridin-2(1H)-one FORMUL 1ER C15 H17 N1 O1 RESIDUE 1ES 27 CONECT CAK 3 CAJ CAL CAE CONECT CAJ 3 CAK CAG CAI CONECT CAA 4 NAM H1 H2 H3 CONECT NAM 3 CAA CAG CAL CONECT CAG 3 CAJ NAM H4 CONECT CAL 3 CAK NAM CAF CONECT CAF 3 CAL CAD H5 CONECT CAD 3 CAF CAC H6 CONECT CAC 3 CAD CAE H7 CONECT CAE 3 CAK CAC H8 CONECT CAI 4 CAJ CAH H9 H10 CONECT CAH 4 CAI NAB H11 H12 CONECT NAB 3 CAH H13 H14 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAG CONECT H5 1 CAF CONECT H6 1 CAD CONECT H7 1 CAC CONECT H8 1 CAE CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAH CONECT H12 1 CAH CONECT H13 1 NAB CONECT H14 1 NAB END HET 1ES 27 HETNAM 1ES 2-(1-methyl-1H-indol-3-yl)ethanamine FORMUL 1ES C11 H14 N2 RESIDUE 1ET 57 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C28 CONECT C28 4 C26 C29 H8 H9 CONECT C29 4 C28 C15 H10 H11 CONECT C15 3 C29 C14 C16 CONECT C14 3 C15 C13 H12 CONECT C13 3 C14 C17 C12 CONECT C17 4 C13 N18 H13 H14 CONECT N18 3 C17 H15 H16 CONECT C12 3 C13 C11 H18 CONECT C16 3 C15 C11 H19 CONECT C11 3 C12 C16 C09 CONECT C09 4 C11 C08 H20 H21 CONECT C08 4 C09 C06 H22 H23 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H24 H25 CONECT C03 3 C02 C04 H26 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H27 CONECT C07 4 C04 H28 H29 H30 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H12 1 C14 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 N18 CONECT H16 1 N18 CONECT H18 1 C12 CONECT H19 1 C16 CONECT H20 1 C09 CONECT H21 1 C09 CONECT H22 1 C08 CONECT H23 1 C08 CONECT H24 1 N02 CONECT H25 1 N02 CONECT H26 1 C03 CONECT H27 1 C05 CONECT H28 1 C07 CONECT H29 1 C07 CONECT H30 1 C07 END HET 1ET 57 HETNAM 1ET 6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diy HETNAM 2 1ET l}bis(4-methylpyridin-2-amine) FORMUL 1ET C23 H29 N5 RESIDUE 1EU 41 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 HN6 CONECT C7 3 N6 N8 N18 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 C17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 H16 H16A H16B CONECT C17 3 C9 C13 N18 CONECT N18 2 C7 C17 CONECT C20 3 C11 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 H25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN3 1 N3 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HN8 1 N8 END HET 1EU 41 HETNAM 1EU 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethy HETNAM 2 1EU lurea FORMUL 1EU C17 H17 N5 O2 RESIDUE 1EV 53 CONECT N10 1 C10 CONECT C10 2 N10 C11 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H1 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 C09 C14 CONECT C09 4 C13 C08 H3 H4 CONECT C08 4 C09 C06 H5 H6 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H7 H8 CONECT C03 3 C02 C04 H9 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H10 CONECT C07 4 C04 H11 H12 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 C29 CONECT C29 4 C15 C28 H15 H16 CONECT C28 4 C29 C26 H17 H18 CONECT C26 3 C28 N21 C25 CONECT N21 2 C26 C22 CONECT C22 3 N21 N22 C23 CONECT N22 3 C22 H19 H20 CONECT C23 3 C22 C24 H21 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H22 H23 H24 CONECT C25 3 C26 C24 H25 CONECT H1 1 C16 CONECT H2 1 C12 CONECT H3 1 C09 CONECT H4 1 C09 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 N02 CONECT H8 1 N02 CONECT H9 1 C03 CONECT H10 1 C05 CONECT H11 1 C07 CONECT H12 1 C07 CONECT H13 1 C07 CONECT H14 1 C14 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 N22 CONECT H20 1 N22 CONECT H21 1 C23 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C25 END HET 1EV 53 HETNAM 1EV 3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitr HETNAM 2 1EV ile FORMUL 1EV C23 H25 N5 RESIDUE 1EW 63 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C28 CONECT C28 4 C26 C29 H8 H9 CONECT C29 4 C28 C15 H10 H11 CONECT C15 3 C29 C14 C16 CONECT C14 3 C15 C17 C13 CONECT C17 4 C14 C18 H12 H13 CONECT C18 4 C17 C19 H14 H15 CONECT C19 4 C18 N20 H16 H17 CONECT N20 3 C19 H18 H19 CONECT C13 3 C14 C12 H21 CONECT C12 3 C13 C11 H22 CONECT C16 3 C15 C11 H23 CONECT C11 3 C12 C16 C09 CONECT C09 4 C11 C08 H24 H25 CONECT C08 4 C09 C06 H26 H27 CONECT C06 3 C08 C05 N01 CONECT C05 3 C06 C04 H28 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H29 H30 CONECT C03 3 C02 C04 H31 CONECT C04 3 C05 C03 C07 CONECT C07 4 C04 H32 H33 H34 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 N20 CONECT H19 1 N20 CONECT H21 1 C13 CONECT H22 1 C12 CONECT H23 1 C16 CONECT H24 1 C09 CONECT H25 1 C09 CONECT H26 1 C08 CONECT H27 1 C08 CONECT H28 1 C05 CONECT H29 1 N02 CONECT H30 1 N02 CONECT H31 1 C03 CONECT H32 1 C07 CONECT H33 1 C07 CONECT H34 1 C07 END HET 1EW 63 HETNAM 1EW 6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-d HETNAM 2 1EW iyl}bis(4-methylpyridin-2-amine) FORMUL 1EW C25 H33 N5 RESIDUE 1EX 47 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 4 CAA CAF H4 H5 CONECT CAF 3 CAH CAD H6 CONECT CAD 3 CAF CAE H7 CONECT CAE 3 CAD CAG H8 CONECT CAG 3 CAE CAJ H9 CONECT CAJ 4 CAG CAL H10 H11 CONECT CAL 4 CAJ CAN H12 H13 CONECT CAN 4 CAL CAP H14 H15 CONECT CAP 4 CAN CAQ H16 H17 CONECT CAQ 4 CAP CAO H18 H19 CONECT CAO 4 CAQ CAM H20 H21 CONECT CAM 4 CAO CAK H22 H23 CONECT CAK 4 CAM CAI H24 H25 CONECT CAI 4 CAK CAC H26 H27 CONECT CAC 4 CAI OAB H28 H29 CONECT OAB 2 CAC H30 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAF CONECT H7 1 CAD CONECT H8 1 CAE CONECT H9 1 CAG CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CAP CONECT H17 1 CAP CONECT H18 1 CAQ CONECT H19 1 CAQ CONECT H20 1 CAO CONECT H21 1 CAO CONECT H22 1 CAM CONECT H23 1 CAM CONECT H24 1 CAK CONECT H25 1 CAK CONECT H26 1 CAI CONECT H27 1 CAI CONECT H28 1 CAC CONECT H29 1 CAC CONECT H30 1 OAB END HET 1EX 47 HETNAM 1EX (11Z,13Z)-hexadeca-11,13-dien-1-ol FORMUL 1EX C16 H30 O1 RESIDUE 1EY 45 CONECT CAA 4 CAG H1 H2 H3 CONECT CAG 4 CAA CAE H4 H5 CONECT CAE 3 CAG CAC H6 CONECT CAC 3 CAE CAD H7 CONECT CAD 3 CAC CAF H8 CONECT CAF 3 CAD CAI H9 CONECT CAI 4 CAF CAK H10 H11 CONECT CAK 4 CAI CAM H12 H13 CONECT CAM 4 CAK CAO H14 H15 CONECT CAO 4 CAM CAQ H16 H17 CONECT CAQ 4 CAO CAP H18 H19 CONECT CAP 4 CAQ CAN H20 H21 CONECT CAN 4 CAP CAL H22 H23 CONECT CAL 4 CAN CAJ H24 H25 CONECT CAJ 4 CAL CAH H26 H27 CONECT CAH 3 CAJ OAB H28 CONECT OAB 1 CAH CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAG CONECT H5 1 CAG CONECT H6 1 CAE CONECT H7 1 CAC CONECT H8 1 CAD CONECT H9 1 CAF CONECT H10 1 CAI CONECT H11 1 CAI CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 CAQ CONECT H19 1 CAQ CONECT H20 1 CAP CONECT H21 1 CAP CONECT H22 1 CAN CONECT H23 1 CAN CONECT H24 1 CAL CONECT H25 1 CAL CONECT H26 1 CAJ CONECT H27 1 CAJ CONECT H28 1 CAH END HET 1EY 45 HETNAM 1EY (11Z,13Z)-hexadeca-11,13-dienal FORMUL 1EY C16 H28 O1 RESIDUE 1EZ 48 CONECT C10 3 N09 O11 C12 CONECT C13 4 C21 C22 C12 C14 CONECT C15 4 C20 C14 C16 H1 CONECT C17 4 C22 C16 C18 H2 CONECT C20 4 C15 C19 H3 H4 CONECT C21 4 C13 C19 H5 H6 CONECT C22 4 C13 C17 H7 H8 CONECT C24 3 C05 C23 H9 CONECT N01 3 S02 H10 H11 CONECT S02 4 N01 O03 O04 C05 CONECT O03 1 S02 CONECT O04 1 S02 CONECT C05 3 C24 S02 C06 CONECT C06 3 C05 C07 H12 CONECT C07 3 C06 C08 H13 CONECT C08 3 C07 N09 C23 CONECT N09 3 C10 C08 H14 CONECT O11 1 C10 CONECT C12 4 C10 C13 H15 H16 CONECT C14 4 C13 C15 H17 H18 CONECT C16 4 C15 C17 H19 H20 CONECT C18 4 C17 C19 H21 H22 CONECT C19 4 C20 C21 C18 H23 CONECT C23 3 C24 C08 H24 CONECT H1 1 C15 CONECT H2 1 C17 CONECT H3 1 C20 CONECT H4 1 C20 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C24 CONECT H10 1 N01 CONECT H11 1 N01 CONECT H12 1 C06 CONECT H13 1 C07 CONECT H14 1 N09 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C23 END HET 1EZ 48 HETNAM 1EZ N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3, HETNAM 2 1EZ 7~]dec-1-yl]acetamide FORMUL 1EZ C18 H24 N2 O3 S1 RESIDUE 1F0 97 CONECT N1 3 C5 C2 C10 CONECT C5 4 N1 C57 C51 C4 CONECT C57 4 C5 H1 H2 H3 CONECT C51 3 C5 C56 C52 CONECT C4 4 C5 C47 C41 N3 CONECT C47 4 C4 H4 H5 H6 CONECT C41 3 C4 C42 C46 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 C21 CONECT C21 3 C2 C22 C26 CONECT C56 3 C51 C55 H10 CONECT C55 3 C56 C54 H11 CONECT C54 3 C55 CL5 C53 CONECT CL5 1 C54 CONECT C53 3 C54 C52 H12 CONECT C52 3 C51 C53 H13 CONECT C42 3 C41 C43 H14 CONECT C43 3 C42 C44 H15 CONECT C44 3 C43 CL4 C45 CONECT CL4 1 C44 CONECT C45 3 C44 C46 H16 CONECT C46 3 C41 C45 H17 CONECT C10 3 N1 O10 N10 CONECT O10 1 C10 CONECT N10 3 C10 C14 C11 CONECT C14 4 N10 C13 H18 H19 CONECT C13 4 C14 N12 H20 H21 CONECT N12 3 C13 C12 C15 CONECT C12 4 N12 C11 H23 H24 CONECT C11 4 N10 C12 H25 H26 CONECT C22 3 C21 C23 H27 CONECT C23 3 C22 C24 H28 CONECT C24 3 C23 C30 C25 CONECT C30 4 C24 C33 C31 C32 CONECT C33 4 C30 H29 H30 H31 CONECT C31 4 C30 H32 H33 H34 CONECT C25 3 C24 C26 H35 CONECT C26 3 C21 C25 O27 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H36 H37 CONECT C29 4 C28 H38 H39 H40 CONECT C32 4 C30 H41 H42 H43 CONECT C16 4 C17 C15 H44 H45 CONECT C17 4 C16 S17 H46 H47 CONECT S17 4 C17 C19 O17 O18 CONECT C19 4 S17 H48 H49 H50 CONECT O17 1 S17 CONECT O18 1 S17 CONECT C15 4 N12 C16 H51 H52 CONECT H1 1 C57 CONECT H2 1 C57 CONECT H3 1 C57 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C47 CONECT H10 1 C56 CONECT H11 1 C55 CONECT H12 1 C53 CONECT H13 1 C52 CONECT H14 1 C42 CONECT H15 1 C43 CONECT H16 1 C45 CONECT H17 1 C46 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C11 CONECT H26 1 C11 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C33 CONECT H30 1 C33 CONECT H31 1 C33 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H34 1 C31 CONECT H35 1 C25 CONECT H36 1 C28 CONECT H37 1 C28 CONECT H38 1 C29 CONECT H39 1 C29 CONECT H40 1 C29 CONECT H41 1 C32 CONECT H42 1 C32 CONECT H43 1 C32 CONECT H44 1 C16 CONECT H45 1 C16 CONECT H46 1 C17 CONECT H47 1 C17 CONECT H48 1 C19 CONECT H49 1 C19 CONECT H50 1 C19 CONECT H51 1 C15 CONECT H52 1 C15 END HET 1F0 97 HETSYN 1F0 RO5045337, RG7112 HETNAM 1F0 [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlo HETNAM 2 1F0 rophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4- HETNAM 3 1F0 [3-(methylsulfonyl)propyl]piperazin-1-yl}methanone FORMUL 1F0 C38 H48 Cl2 N4 O4 S1 RESIDUE 1F1 19 CONECT O1 1 C2 CONECT C2 3 O1 O3 C4 CONECT O3 2 C2 HO3 CONECT C4 3 C2 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 3 C9 C11 HN10 CONECT C11 3 C7 N10 C12 CONECT C12 3 C4 C11 H12 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN10 1 N10 END HET 1F1 19 HETNAM 1F1 1H-indole-6-carboxylic acid FORMUL 1F1 C9 H7 N1 O2 RESIDUE 1F2 120 CONECT O1 2 C14 C44 CONECT C2 4 C4 C5 C17 H1 CONECT C3 4 C4 C8 C20 H2 CONECT C4 3 C2 C3 O16 CONECT C5 4 C2 C6 N29 H3 CONECT C6 4 C5 C7 O18 C25 CONECT C7 4 C6 O11 C24 H4 CONECT C8 4 C3 C10 H5 H6 CONECT C9 4 C10 C15 O21 H7 CONECT C10 4 C8 C9 O19 C23 CONECT O11 2 C7 C12 CONECT C12 3 O11 C13 O27 CONECT C13 4 C12 C14 C28 H8 CONECT C14 4 O1 C13 C15 H9 CONECT C15 4 C9 C14 C22 H10 CONECT O16 1 C4 CONECT C17 4 C2 H11 H12 H13 CONECT O18 2 C6 C30 CONECT O19 2 C10 C43 CONECT C20 4 C3 H14 H15 H16 CONECT O21 2 C9 C32 CONECT C22 4 C15 H17 H18 H19 CONECT C23 4 C10 H20 H21 H22 CONECT C24 4 C7 C26 H23 H24 CONECT C25 4 C6 H25 H26 H27 CONECT C26 4 C24 H28 H29 H30 CONECT O27 1 C12 CONECT C28 4 C13 H31 H32 H33 CONECT N29 3 C5 C30 H34 CONECT C30 3 O18 N29 O31 CONECT O31 1 C30 CONECT C32 4 O21 O33 C37 H35 CONECT O33 2 C32 C34 CONECT C34 4 O33 C35 C42 H36 CONECT C35 4 C34 C36 H37 H38 CONECT C36 4 C35 C37 N38 H39 CONECT C37 4 C32 C36 O41 H40 CONECT N38 3 C36 C39 C40 CONECT C39 4 N38 H42 H43 H44 CONECT C40 4 N38 H45 H46 H47 CONECT O41 2 C37 H48 CONECT C42 4 C34 H49 H50 H51 CONECT C43 4 O19 H52 H53 H54 CONECT C44 3 O1 N45 O46 CONECT N45 3 C44 C47 C50 CONECT O46 1 C44 CONECT C47 4 N45 C48 C51 H55 CONECT C48 4 C47 C49 H56 H57 CONECT C49 4 C48 C50 H58 H59 CONECT C50 4 N45 C49 H60 H61 CONECT C51 3 C47 C52 C56 CONECT C52 3 C51 C53 H62 CONECT C53 3 C52 C54 H63 CONECT C54 3 C53 N55 H64 CONECT N55 2 C54 C56 CONECT C56 3 C51 N55 H65 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H28 1 C26 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C28 CONECT H34 1 N29 CONECT H35 1 C32 CONECT H36 1 C34 CONECT H37 1 C35 CONECT H38 1 C35 CONECT H39 1 C36 CONECT H40 1 C37 CONECT H42 1 C39 CONECT H43 1 C39 CONECT H44 1 C39 CONECT H45 1 C40 CONECT H46 1 C40 CONECT H47 1 C40 CONECT H48 1 O41 CONECT H49 1 C42 CONECT H50 1 C42 CONECT H51 1 C42 CONECT H52 1 C43 CONECT H53 1 C43 CONECT H54 1 C43 CONECT H55 1 C47 CONECT H56 1 C48 CONECT H57 1 C48 CONECT H58 1 C49 CONECT H59 1 C49 CONECT H60 1 C50 CONECT H61 1 C50 CONECT H62 1 C52 CONECT H63 1 C53 CONECT H64 1 C54 CONECT H65 1 C56 END HET 1F2 120 HETNAM 1F2 (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-metho HETNAM 2 1F2 xy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6- HETNAM 3 1F2 trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]ox HETNAM 4 1F2 y}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxaz HETNAM 5 1F2 ol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate FORMUL 1F2 C41 H64 N4 O11 RESIDUE 1F3 126 CONECT C52 3 C53 C51 H1 CONECT C56 3 C55 C51 H2 CONECT C53 3 C52 C54 H3 CONECT C55 3 C56 C54 H4 CONECT C51 3 C52 C56 C47 CONECT C54 3 C53 C55 N57 CONECT C3 3 C2 C1 O15 CONECT C11 3 C12 O26 O10 CONECT C41 3 N40 O42 O17 CONECT C58 3 C59 N57 O60 CONECT C44 3 N45 O46 O43 CONECT C49 3 C48 C50 H5 CONECT C48 4 C49 C47 H6 H7 CONECT C7 4 C2 C9 H8 H9 CONECT C31 4 C32 C30 H10 H11 CONECT C50 3 C49 N45 H12 CONECT C47 4 C51 C48 N45 H13 CONECT C2 4 C3 C7 C19 H14 CONECT C1 4 C3 C4 C16 H15 CONECT C12 4 C11 C13 C27 H16 CONECT C14 4 C13 C8 C21 H17 CONECT C4 4 C1 C5 N40 H18 CONECT C32 4 C31 C33 N34 H19 CONECT C13 4 C12 C14 O43 H20 CONECT C8 4 C14 C9 O20 H21 CONECT C33 4 C32 C28 O37 H22 CONECT C30 4 C31 C38 O29 H23 CONECT C6 4 C5 C23 O10 H24 CONECT C28 4 C33 O29 O20 H25 CONECT C5 4 C4 C6 C24 O17 CONECT C9 4 C7 C8 C22 O18 CONECT C59 4 C58 H26 H27 H28 CONECT C19 4 C2 H29 H30 H31 CONECT C16 4 C1 H32 H33 H34 CONECT C27 4 C12 H35 H36 H37 CONECT C21 4 C14 H38 H39 H40 CONECT C38 4 C30 H41 H42 H43 CONECT C24 4 C5 H44 H45 H46 CONECT C22 4 C9 H47 H48 H49 CONECT C25 4 C23 H50 H51 H52 CONECT C35 4 N34 H53 H54 H55 CONECT C36 4 N34 H56 H57 H58 CONECT C39 4 O18 H59 H60 H61 CONECT C23 4 C6 C25 H62 H63 CONECT N40 3 C41 C4 H64 CONECT N45 3 C44 C50 C47 CONECT N57 3 C54 C58 H65 CONECT N34 3 C32 C35 C36 CONECT O15 1 C3 CONECT O26 1 C11 CONECT O42 1 C41 CONECT O60 1 C58 CONECT O46 1 C44 CONECT O10 2 C11 C6 CONECT O17 2 C41 C5 CONECT O29 2 C30 C28 CONECT O37 2 C33 H67 CONECT O43 2 C44 C13 CONECT O20 2 C8 C28 CONECT O18 2 C9 C39 CONECT H1 1 C52 CONECT H2 1 C56 CONECT H3 1 C53 CONECT H4 1 C55 CONECT H5 1 C49 CONECT H6 1 C48 CONECT H7 1 C48 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C31 CONECT H11 1 C31 CONECT H12 1 C50 CONECT H13 1 C47 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C4 CONECT H19 1 C32 CONECT H20 1 C13 CONECT H21 1 C8 CONECT H22 1 C33 CONECT H23 1 C30 CONECT H24 1 C6 CONECT H25 1 C28 CONECT H26 1 C59 CONECT H27 1 C59 CONECT H28 1 C59 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H31 1 C19 CONECT H32 1 C16 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C21 CONECT H41 1 C38 CONECT H42 1 C38 CONECT H43 1 C38 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C24 CONECT H47 1 C22 CONECT H48 1 C22 CONECT H49 1 C22 CONECT H50 1 C25 CONECT H51 1 C25 CONECT H52 1 C25 CONECT H53 1 C35 CONECT H54 1 C35 CONECT H55 1 C35 CONECT H56 1 C36 CONECT H57 1 C36 CONECT H58 1 C36 CONECT H59 1 C39 CONECT H60 1 C39 CONECT H61 1 C39 CONECT H62 1 C23 CONECT H63 1 C23 CONECT H64 1 N40 CONECT H65 1 N57 CONECT H67 1 O37 END HET 1F3 126 HETNAM 1F3 (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-metho HETNAM 2 1F3 xy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6- HETNAM 3 1F3 trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]ox HETNAM 4 1F3 y}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxaz HETNAM 5 1F3 ol-8-yl (2R)-2-[4-(acetylamino)phenyl]-2,3-dihydro-1H-p HETNAM 6 1F3 yrrole-1-carboxylate FORMUL 1F3 C44 H66 N4 O12 RESIDUE 1F4 126 CONECT C1 4 C3 C4 C16 H1 CONECT C2 4 C3 C7 C19 H2 CONECT C3 3 C1 C2 O15 CONECT C4 4 C1 C5 N40 H3 CONECT C5 4 C4 C6 O17 C24 CONECT C6 4 C5 O10 C23 H4 CONECT C7 4 C2 C9 H5 H6 CONECT C8 4 C9 C14 O20 H7 CONECT C9 4 C7 C8 O18 C22 CONECT O10 2 C6 C11 CONECT C11 3 O10 C12 O26 CONECT C12 4 C11 C13 C27 H8 CONECT C13 4 C12 C14 O43 H9 CONECT C14 4 C8 C13 C21 H10 CONECT O15 1 C3 CONECT C16 4 C1 H11 H12 H13 CONECT O17 2 C5 C41 CONECT O18 2 C9 C39 CONECT C19 4 C2 H14 H15 H16 CONECT O20 2 C8 C28 CONECT C21 4 C14 H17 H18 H19 CONECT C22 4 C9 H20 H21 H22 CONECT C23 4 C6 C25 H23 H24 CONECT C24 4 C5 H25 H26 H27 CONECT C25 4 C23 H28 H29 H30 CONECT O26 1 C11 CONECT C27 4 C12 H31 H32 H33 CONECT C28 4 O20 O29 C33 H34 CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 C38 H35 CONECT C31 4 C30 C32 H36 H37 CONECT C32 4 C31 C33 N34 H38 CONECT C33 4 C28 C32 O37 H39 CONECT N34 3 C32 C35 C36 CONECT C35 4 N34 H41 H42 H43 CONECT C36 4 N34 H44 H45 H46 CONECT O37 2 C33 H47 CONECT C38 4 C30 H48 H49 H50 CONECT C39 4 O18 H51 H52 H53 CONECT N40 3 C4 C41 H54 CONECT C41 3 O17 N40 O42 CONECT O42 1 C41 CONECT O43 2 C13 C44 CONECT C44 3 O43 N45 O46 CONECT N45 3 C44 C47 C50 CONECT O46 1 C44 CONECT C47 4 N45 C48 C51 H55 CONECT C48 4 C47 C49 H56 H57 CONECT C49 4 C48 C50 C57 C58 CONECT C50 4 N45 C49 H58 H59 CONECT C51 3 C47 C52 C56 CONECT C52 3 C51 C53 H60 CONECT C53 3 C52 C54 H61 CONECT C54 3 C53 N55 H62 CONECT N55 2 C54 C56 CONECT C56 3 C51 N55 H63 CONECT C57 4 C49 H64 H65 H66 CONECT C58 4 C49 H67 H68 H69 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C27 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H34 1 C28 CONECT H35 1 C30 CONECT H36 1 C31 CONECT H37 1 C31 CONECT H38 1 C32 CONECT H39 1 C33 CONECT H41 1 C35 CONECT H42 1 C35 CONECT H43 1 C35 CONECT H44 1 C36 CONECT H45 1 C36 CONECT H46 1 C36 CONECT H47 1 O37 CONECT H48 1 C38 CONECT H49 1 C38 CONECT H50 1 C38 CONECT H51 1 C39 CONECT H52 1 C39 CONECT H53 1 C39 CONECT H54 1 N40 CONECT H55 1 C47 CONECT H56 1 C48 CONECT H57 1 C48 CONECT H58 1 C50 CONECT H59 1 C50 CONECT H60 1 C52 CONECT H61 1 C53 CONECT H62 1 C54 CONECT H63 1 C56 CONECT H64 1 C57 CONECT H65 1 C57 CONECT H66 1 C57 CONECT H67 1 C58 CONECT H68 1 C58 CONECT H69 1 C58 END HET 1F4 126 HETNAM 1F4 (3aS,4R,7R,8S,9S,10R,11R,13R,15S,15aR)-4-ethyl-11-metho HETNAM 2 1F4 xy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6- HETNAM 3 1F4 trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]ox HETNAM 4 1F4 y}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxaz HETNAM 5 1F4 ol-8-yl (2R)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1 HETNAM 6 1F4 -carboxylate FORMUL 1F4 C43 H68 N4 O11 RESIDUE 1F5 94 CONECT CBP 4 OBQ CBO H1 H2 CONECT OBQ 2 CBP CBO CONECT CBO 4 CBP OBQ CBM H3 CONECT CBM 4 CBO CBN OBJ CBI CONECT CBN 4 CBM H4 H5 H6 CONECT OBJ 2 CBM CBG CONECT CBG 4 OBJ CBA OBH CBF CONECT CBA 4 CBG OAZ CBB H7 CONECT OAZ 2 CBA CAY CONECT CBB 4 CBA OBC H8 H9 CONECT OBC 2 CBB CBD CONECT CBD 4 OBC H10 H11 H12 CONECT OBH 2 CBG CBI CONECT CBI 4 CBM OBH OBL H13 CONECT OBL 2 CBI CBF CONECT CBF 4 CBG OBL CBE H14 CONECT CBE 4 CBF OBK CAY H15 CONECT OBK 2 CBE H16 CONECT CAY 4 OAZ CBE OAX H17 CONECT OAX 2 CAY CAW CONECT CAW 4 OAX CAB CAV H18 CONECT CAB 4 CAW OAA CAC H19 CONECT OAA 2 CAB H20 CONECT CAC 4 CAB CAD CAE H21 CONECT CAD 4 CAC H22 H23 H24 CONECT CAV 3 CAW CAQ CAN CONECT CAQ 3 CAV CAR CAP CONECT CAR 4 CAQ CAT CAS H25 CONECT CAT 4 CAR H26 H27 H28 CONECT CAS 4 CAR H29 H30 H31 CONECT CAP 4 CAQ CAO H32 H33 CONECT CAO 4 CAP CAN H34 H35 CONECT CAN 4 CAV CAO CAU CAM CONECT CAU 4 CAN H36 H37 H38 CONECT CAM 3 CAN CAL H39 CONECT CAL 3 CAM CAE CAH CONECT CAE 4 CAC CAL CAF H40 CONECT CAF 4 CAE CAG H41 H42 CONECT CAG 4 CAF CAH H43 H44 CONECT CAH 4 CAL CAG OBR CAI CONECT OBR 2 CAH H45 CONECT CAI 4 CAH OAJ H46 H47 CONECT OAJ 2 CAI CAK CONECT CAK 4 OAJ H48 H49 H50 CONECT H1 1 CBP CONECT H2 1 CBP CONECT H3 1 CBO CONECT H4 1 CBN CONECT H5 1 CBN CONECT H6 1 CBN CONECT H7 1 CBA CONECT H8 1 CBB CONECT H9 1 CBB CONECT H10 1 CBD CONECT H11 1 CBD CONECT H12 1 CBD CONECT H13 1 CBI CONECT H14 1 CBF CONECT H15 1 CBE CONECT H16 1 OBK CONECT H17 1 CAY CONECT H18 1 CAW CONECT H19 1 CAB CONECT H20 1 OAA CONECT H21 1 CAC CONECT H22 1 CAD CONECT H23 1 CAD CONECT H24 1 CAD CONECT H25 1 CAR CONECT H26 1 CAT CONECT H27 1 CAT CONECT H28 1 CAT CONECT H29 1 CAS CONECT H30 1 CAS CONECT H31 1 CAS CONECT H32 1 CAP CONECT H33 1 CAP CONECT H34 1 CAO CONECT H35 1 CAO CONECT H36 1 CAU CONECT H37 1 CAU CONECT H38 1 CAU CONECT H39 1 CAM CONECT H40 1 CAE CONECT H41 1 CAF CONECT H42 1 CAF CONECT H43 1 CAG CONECT H44 1 CAG CONECT H45 1 OBR CONECT H46 1 CAI CONECT H47 1 CAI CONECT H48 1 CAK CONECT H49 1 CAK CONECT H50 1 CAK END HET 1F5 94 HETSYN 1F5 Cotylenin A HETNAM 1F5 (1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5- HETNAM 2 1F5 hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl] HETNAM 3 1F5 -3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy HETNAM 4 1F5 )-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3 HETNAM 5 1F5 ,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a,d][8]annulene- HETNAM 6 1F5 1,5-diol FORMUL 1F5 C33 H50 O11 RESIDUE 1F6 50 CONECT C1 3 C2 C6 C25 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT N7 3 C3 C8 C18 CONECT C8 3 N7 C9 O29 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 N11 O30 CONECT N11 3 C4 C10 C24 CONECT C12 3 C9 N13 H5 CONECT N13 3 C12 C14 H4 CONECT C14 4 N13 C15 H6 H7 CONECT C15 4 C14 O16 H8 H9 CONECT O16 2 C15 C17 CONECT C17 4 O16 H10 H11 H12 CONECT C18 3 N7 C19 C23 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C22 H15 CONECT C22 3 C21 C23 H16 CONECT C23 3 C18 C22 H17 CONECT C24 4 N11 H18 H19 H20 CONECT C25 4 C1 F26 F27 F28 CONECT F26 1 C25 CONECT F27 1 C25 CONECT F28 1 C25 CONECT O29 1 C8 CONECT O30 1 C10 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H5 1 C12 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H4 1 N13 END HET 1F6 50 HETNAM 1F6 (3Z)-3-{[(2-methoxyethyl)amino]methylidene}-1-methyl-5- HETNAM 2 1F6 phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H HETNAM 3 1F6 ,5H)-dione FORMUL 1F6 C21 H20 F3 N3 O3 RESIDUE 1F7 87 CONECT O1P 1 P CONECT P 4 O1P O2P O3P O1 CONECT O2P 2 P H1 CONECT O3P 2 P C28 CONECT C1 3 O1C C2 S44 CONECT O1C 1 C1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 O3C C4 H4 CONECT O3C 2 C3 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C5 C7 H10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C8 4 C7 C9 H14 H15 CONECT C9 4 C8 C10 H16 H17 CONECT C10 4 C9 C11 H18 H19 CONECT C11 4 C10 C12 H20 H21 CONECT C12 4 C11 C13 H22 H23 CONECT C13 4 C12 C14 H24 H25 CONECT C14 4 C13 H26 H27 H28 CONECT C28 4 O3P C29 H29 H30 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H31 H32 H33 CONECT C31 4 C29 H34 H35 H36 CONECT C32 4 C29 O33 C34 H37 CONECT O33 2 C32 H38 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H39 CONECT C37 4 N36 C38 H40 H41 CONECT C38 4 C37 C39 H42 H43 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H44 CONECT C42 4 N41 C43 H45 H46 CONECT C43 4 C42 S44 H47 H48 CONECT S44 2 C1 C43 CONECT O1 2 P H49 CONECT H1 1 O2P CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 O3C CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C28 CONECT H30 1 C28 CONECT H31 1 C30 CONECT H32 1 C30 CONECT H33 1 C30 CONECT H34 1 C31 CONECT H35 1 C31 CONECT H36 1 C31 CONECT H37 1 C32 CONECT H38 1 O33 CONECT H39 1 N36 CONECT H40 1 C37 CONECT H41 1 C37 CONECT H42 1 C38 CONECT H43 1 C38 CONECT H44 1 N41 CONECT H45 1 C42 CONECT H46 1 C42 CONECT H47 1 C43 CONECT H48 1 C43 CONECT H49 1 O1 END HET 1F7 87 HETNAM 1F7 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b HETNAM 2 1F7 utanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetrade HETNAM 3 1F7 canethioate FORMUL 1F7 C25 H49 N2 O9 P1 S1 RESIDUE 1F8 29 CONECT SD 2 C15 HSD CONECT C15 4 SD C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C24 CONECT C21 3 C20 C22 C28 CONECT C22 3 C21 O23 C25 CONECT O23 2 C22 C24 CONECT C24 3 C20 O23 C29 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C21 C27 H28 CONECT C29 4 C24 H29 H29A H29B CONECT HSD 1 SD CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 1F8 29 HETNAM 1F8 2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide FORMUL 1F8 C12 H13 N1 O2 S1 RESIDUE 1FA 69 CONECT F25 1 C24 CONECT C24 4 F25 F27 F26 C21 CONECT F27 1 C24 CONECT F26 1 C24 CONECT C21 3 C24 C22 C20 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C18 H23 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C23 C19 C17 CONECT C17 2 C18 C16 CONECT C16 2 C17 C3 CONECT C3 3 C16 C4 N2 CONECT C4 3 C3 C5 H4 CONECT N2 2 C3 C1 CONECT C1 3 N2 C7 C6 CONECT C7 2 C1 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 C15 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 N10 C14 H151 H152 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 S28 CONECT S28 2 C5 C29 CONECT C29 3 S28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C34 3 C29 C35 C33 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C33 H371 H372 CONECT C33 3 C34 C37 C32 CONECT C32 3 C31 C33 O38 CONECT O38 2 C32 C39 CONECT C39 4 O38 C40 H391 H392 CONECT C40 3 C39 O42 O41 CONECT O42 1 C40 CONECT O41 2 C40 HO41 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H4 1 C4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H6 1 C6 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HO41 1 O41 END HET 1FA 69 HETSYN 1FA {7-[2-(3-MORPHOLIN-4-YL-PROP-1-YNYL)-6-(4-TRIFLUOROMETH HETSYN 2 1FA YL-PHENYLETHYNYL) -PYRIDIN-4-YLSULFANYL]-INDAN-4-YLOXY} HETSYN 3 1FA -ACETIC ACID HETNAM 1FA [(7-{[2-(3-MORPHOLIN-4-YLPROP-1-YN-1-YL)-6-{[4-(TRIFLUO HETNAM 2 1FA ROMETHYL)PHENYL]ETHYNYL}PYRIDIN-4-YL]THIO}-2,3-DIHYDRO- HETNAM 3 1FA 1H-INDEN-4-YL)OXY]ACETIC ACID FORMUL 1FA C32 H27 F3 N2 O4 S1 RESIDUE 1FB 38 CONECT CAA 4 CAV H1 H2 H3 CONECT CAV 4 CAA CAB CAC NAU CONECT CAB 4 CAV H4 H5 H6 CONECT CAC 4 CAV H7 H8 H9 CONECT NAU 3 CAV NAM C4 CONECT NAM 2 NAU CAR CONECT C4 3 NAU N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H10 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAD C5 CONECT NAD 3 C6 H11 H12 CONECT C5 3 C4 C6 CAR CONECT CAR 3 NAM C5 OAN CONECT OAN 2 CAR CAQ CONECT CAQ 3 OAN CAJ CAH CONECT CAJ 3 CAQ CAO H13 CONECT CAO 3 CAJ CL1 CAG CONECT CL1 1 CAO CONECT CAG 3 CAO CAF H14 CONECT CAF 3 CAG CAH H15 CONECT CAH 3 CAQ CAF H16 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 C2 CONECT H11 1 NAD CONECT H12 1 NAD CONECT H13 1 CAJ CONECT H14 1 CAG CONECT H15 1 CAF CONECT H16 1 CAH END HET 1FB 38 HETNAM 1FB 1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyri HETNAM 2 1FB midin-4-amine FORMUL 1FB C15 H16 Cl1 N5 O1 RESIDUE 1FC 37 CONECT F24 1 C2' CONECT C2' 4 F24 C3' C1' H1 CONECT C3' 4 C2' O3' C4' H2 CONECT O3' 2 C3' H3 CONECT C4' 4 C3' C5' O4' H4 CONECT C5' 4 C4' O5' H5 H6 CONECT O5' 2 C5' P CONECT P 4 O5' OP2 OP1 OP3 CONECT OP2 2 P H7 CONECT OP1 1 P CONECT C1' 4 C2' O4' N1 H9 CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H10 CONECT C5 3 C6 C21 C4 CONECT C21 3 C5 O23 O22 CONECT O23 2 C21 H11 CONECT O22 1 C21 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H12 H13 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H1 1 C2' CONECT H2 1 C3' CONECT H3 1 O3' CONECT H4 1 C4' CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 OP2 CONECT H9 1 C1' CONECT H10 1 C6 CONECT H11 1 O23 CONECT H12 1 N4 CONECT H13 1 N4 CONECT OP3 2 P H8 CONECT H8 1 OP3 END HET 1FC 37 HETNAM 1FC 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin HETNAM 2 1FC ofuranosyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic ac HETNAM 3 1FC id FORMUL 1FC C10 H13 F1 N3 O9 P1 RESIDUE 1FD 21 CONECT F3 1 C1 CONECT C1 4 F3 F1 F2 O CONECT F1 1 C1 CONECT F2 1 C1 CONECT O 2 C1 C2 CONECT C2 3 O C7 C3 CONECT C7 3 C2 C6 H1 CONECT C6 3 C7 C5 H2 CONECT C5 3 C6 C8 C4 CONECT C8 4 C5 N H3 H4 CONECT N 3 C8 H5 H6 CONECT C4 3 C5 C3 H8 CONECT C3 3 C2 C4 H9 CONECT H1 1 C7 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 N CONECT H6 1 N CONECT H8 1 C4 CONECT H9 1 C3 END HET 1FD 21 HETNAM 1FD 1-[4-(trifluoromethoxy)phenyl]methanamine FORMUL 1FD C8 H8 F3 N1 O1 RESIDUE 1FE 25 CONECT O2 1 C6 CONECT C6 3 O2 N2 N3 CONECT N2 3 C6 C5 H1 CONECT N3 3 C6 C7 H2 CONECT C7 3 N3 C5 C8 CONECT C5 3 N2 C7 C4 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C2 H4 CONECT C8 3 C7 C2 H5 CONECT C2 3 C3 C8 N1 CONECT N1 3 C2 C1 H6 CONECT C1 3 N1 O1 C9 CONECT O1 1 C1 CONECT C9 4 C1 N4 H7 H8 CONECT N4 3 C9 H9 H10 CONECT H1 1 N2 CONECT H2 1 N3 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5 1 C8 CONECT H6 1 N1 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 N4 CONECT H10 1 N4 END HET 1FE 25 HETNAM 1FE N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)glycinamide FORMUL 1FE C9 H10 N4 O2 RESIDUE 1FF 25 CONECT O1 2 C11 H1 CONECT C11 3 O1 O2 C1 CONECT O2 1 C11 CONECT C1 3 C11 C3 C2 CONECT C3 3 C1 N2 H2 CONECT N2 2 C3 N1 CONECT N1 3 N2 C4 C2 CONECT C4 4 N1 H3 H4 H5 CONECT C2 3 C1 N1 C5 CONECT C5 3 C2 C10 C6 CONECT C10 3 C5 C9 H6 CONECT C9 3 C10 C8 H7 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H9 CONECT C6 3 C5 C7 H10 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C10 CONECT H7 1 C9 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C6 END HET 1FF 25 HETNAM 1FF 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid FORMUL 1FF C11 H10 N2 O2 RESIDUE 1FG 49 CONECT O2 1 C15 CONECT C15 3 O2 N3 C16 CONECT N3 2 C15 C14 CONECT C16 3 C15 C21 C17 CONECT C21 3 C16 C20 N4 CONECT C20 3 C21 C19 H1 CONECT C19 3 C20 C18 H2 CONECT C18 3 C19 C17 H3 CONECT C17 3 C16 C18 H4 CONECT N4 3 C21 C14 H5 CONECT C14 3 N3 N4 C13 CONECT C13 4 C14 N1 H6 H7 CONECT N1 3 C13 C1 C2 CONECT C1 4 N1 H9 H10 H11 CONECT C2 4 N1 C3 H12 H13 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C12 C4 CONECT C12 3 N2 C11 C7 CONECT C11 3 C12 C10 H14 CONECT C10 3 C11 C9 H15 CONECT C9 3 C10 C8 H16 CONECT C8 3 C9 C7 H17 CONECT C7 3 C12 C8 C6 CONECT C6 4 C7 C5 H18 H19 CONECT C5 4 C6 C4 H20 H21 CONECT C4 4 N2 C5 H22 H23 CONECT H1 1 C20 CONECT H2 1 C19 CONECT H3 1 C18 CONECT H4 1 C17 CONECT H5 1 N4 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 C11 CONECT H15 1 C10 CONECT H16 1 C9 CONECT H17 1 C8 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C5 CONECT H21 1 C5 CONECT H22 1 C4 CONECT H23 1 C4 END HET 1FG 49 HETNAM 1FG 2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methy HETNAM 2 1FG l)amino}methyl)quinazolin-4(1H)-one FORMUL 1FG C21 H22 N4 O2 RESIDUE 1FH 87 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B CG CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT C2C 4 C1C CMC C3C H2C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 4 C4C C2C CAC H3C CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT CG 3 CHC CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H2C 1 C2C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT H3C 1 C3C CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET 1FH 87 HETNAM 1FH 12-PHENYLHEME FORMUL 1FH C40 H38 Fe1 N4 O4 2+ RESIDUE 1FJ 38 CONECT C10 3 C03 N11 O19 CONECT C13 3 C17 C05 H1 CONECT C17 3 C13 S12 H2 CONECT C20 3 C24 C16 C25 CONECT C21 3 C22 C14 H3 CONECT C22 3 C21 C24 H4 CONECT C24 3 C20 C22 H5 CONECT N01 3 C02 C04 C05 CONECT C02 3 N01 C03 N07 CONECT C03 3 C10 C02 S08 CONECT C04 3 N01 S08 S15 CONECT C05 3 C13 N01 C06 CONECT C06 3 C05 C09 S12 CONECT N07 2 C02 C09 CONECT S08 3 C03 C04 H13 CONECT C09 3 C06 N07 O18 CONECT N11 3 C10 C14 H6 CONECT S12 2 C17 C06 CONECT C14 3 C21 N11 C16 CONECT S15 1 C04 CONECT C16 3 C20 C14 C23 CONECT O18 1 C09 CONECT O19 1 C10 CONECT C23 4 C16 H7 H8 H9 CONECT C25 4 C20 H10 H11 H12 CONECT H1 1 C13 CONECT H2 1 C17 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C24 CONECT H6 1 N11 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 C25 CONECT H13 1 S08 END HET 1FJ 38 HETNAM 1FJ N-(2,3-dimethylphenyl)-5-oxo-1-thioxo-1,5-dihydro-2lamb HETNAM 2 1FJ da~4~-[1,3]thiazolo[3,4-a]thieno[2,3-e]pyrimidine-3-car HETNAM 3 1FJ boxamide FORMUL 1FJ C17 H13 N3 O2 S3 RESIDUE 1FK 31 CONECT O 1 C1 CONECT C1 3 O C C2 CONECT C 4 C1 H1 H2 H3 CONECT C2 3 C1 N3 C3 CONECT N3 3 C2 C13 C9 CONECT C13 3 N3 C12 H4 CONECT C12 3 C13 C11 H5 CONECT C11 3 C12 N2 C10 CONECT N2 3 C11 H6 H7 CONECT C10 3 C11 C9 H8 CONECT C9 3 N3 C10 C4 CONECT C4 3 C9 C3 C5 CONECT C3 3 C2 C4 H9 CONECT C5 3 C4 N1 N CONECT N1 2 C5 C8 CONECT C8 3 N1 C7 H10 CONECT C7 3 C8 C6 H11 CONECT C6 3 C7 N H12 CONECT N 2 C5 C6 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C13 CONECT H5 1 C12 CONECT H6 1 N2 CONECT H7 1 N2 CONECT H8 1 C10 CONECT H9 1 C3 CONECT H10 1 C8 CONECT H11 1 C7 CONECT H12 1 C6 END HET 1FK 31 HETNAM 1FK 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone FORMUL 1FK C14 H12 N4 O1 RESIDUE 1FL 26 CONECT FAT 1 CAN CONECT CAN 3 FAT CAM CAO CONECT CAM 3 CAN CAF HAM CONECT CAF 3 CAM FAE CAG CONECT FAE 1 CAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAO HAH CONECT CAO 3 CAN CAH CAP CONECT CAP 3 CAO CAI CAQ CONECT CAI 3 CAP CAJ HAI CONECT CAJ 3 CAI CAC CAK CONECT CAC 3 CAJ OAD OAB CONECT OAD 2 CAC HAD CONECT OAB 1 CAC CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAK HAR CONECT CAK 3 CAJ CAR OAL CONECT OAL 2 CAK HAL CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAD 1 OAD CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAL 1 OAL END HET 1FL 26 HETSYN 1FL Diflunisal HETNAM 1FL 5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID FORMUL 1FL C13 H8 F2 O3 RESIDUE 1FM 48 CONECT C2 3 C3 C11 C26 CONECT C3 3 C2 C14 C23 CONECT C11 3 C2 C16 O46 CONECT C14 3 C3 C15 H14 CONECT C15 3 C14 C16 O48 CONECT O15 2 C26 C31 CONECT C16 3 C11 C15 H16 CONECT C17 3 C23 C34 H17 CONECT C18 4 C31 C42 H18 H18A CONECT C23 3 C3 C17 H23 CONECT C24 4 C34 C39 O42 H24 CONECT C26 3 C2 O15 O38 CONECT C31 4 O15 C18 C62 H31 CONECT C34 4 C17 C24 H34 H34A CONECT O38 1 C26 CONECT C39 4 C24 C40 O44 H39 CONECT C40 3 C39 O40 C41 CONECT O40 1 C40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C18 C41 H42 CONECT O42 2 C24 HO42 CONECT O44 2 C39 HO44 CONECT O46 2 C11 HO46 CONECT O48 2 C15 C59 CONECT C59 4 O48 H59 H59A H59B CONECT C62 4 C31 H62 H62A H62B CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT HO44 1 O44 CONECT HO46 1 O46 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H59B 1 C59 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H62B 1 C62 END HET 1FM 48 HETSYN 1FM (5Z)-7-Oxozeaenol HETNAM 1FM (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl HETNAM 2 1FM -3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8 HETNAM 3 1FM H)-dione FORMUL 1FM C19 H22 O7 RESIDUE 1FN 50 CONECT C13 3 C12 C8 F14 CONECT C18 3 C17 C20 C24 CONECT C17 3 C18 N15 O19 CONECT C20 3 C18 N21 O25 CONECT C22 3 C23 N21 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT C11 3 C12 C10 N15 CONECT C12 3 C13 C11 H12 CONECT C34 3 C33 C26 H34 CONECT C27 3 C1 C28 H27 CONECT C33 3 C34 C32 H33 CONECT C1 3 C27 C2 C6 CONECT C2 3 C1 N3 N29 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 3 C13 O7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT F14 1 C13 CONECT N15 3 C17 C11 HN15 CONECT O19 1 C17 CONECT N21 3 C20 C22 C26 CONECT O25 1 C20 CONECT C26 3 C34 N21 C30 CONECT C28 3 C27 N29 H28 CONECT N29 3 C2 C28 HN29 CONECT C30 3 C26 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C33 C31 F35 CONECT F35 1 C32 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H12 1 C12 CONECT H34 1 C34 CONECT H27 1 C27 CONECT H33 1 C33 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN15 1 N15 CONECT H28 1 C28 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 END HET 1FN 50 HETNAM 1FN 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyri HETNAM 2 1FN din-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxa HETNAM 3 1FN mide FORMUL 1FN C25 H16 F2 N4 O3 RESIDUE 1FO 36 CONECT OAA 1 CAQ CONECT OAB 1 CAR CONECT OAC 1 CAT CONECT OAD 2 CAR HOAD CONECT OAE 2 CAS H12 CONECT FAF 1 CAU CONECT CAG 3 CAH CAQ HAG CONECT CAH 3 CAG CAV HAH CONECT CAI 3 CAQ CAS HAI CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAU HAK CONECT CAL 3 CAJ CAW HAL CONECT CAM 3 NAP CAX HAM CONECT CAN 3 CAU CAW HAN CONECT CAO 3 CAV CAX HAO CONECT NAP 3 CAM CAV HNAP CONECT CAQ 3 OAA CAG CAI CONECT CAR 3 OAB OAD CAS CONECT CAS 3 OAE CAI CAR CONECT CAT 3 OAC CAW CAX CONECT CAU 3 FAF CAK CAN CONECT CAV 3 CAH CAO NAP CONECT CAW 3 CAL CAN CAT CONECT CAX 3 CAM CAO CAT CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAP 1 NAP CONECT H12 1 OAE END HET 1FO 36 HETNAM 1FO 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxoh HETNAM 2 1FO exa-2,5-dienoic acid FORMUL 1FO C17 H12 F1 N1 O5 RESIDUE 1FP 18 CONECT OAA 1 CAB CONECT CAB 3 OAA NAH HAB CONECT CAC 4 CAE NAG HAC HACA CONECT CAD 4 CAF NAG HAD HADA CONECT CAE 4 CAC NAH HAE HAEA CONECT CAF 4 CAD NAH HAF HAFA CONECT NAG 3 CAC CAD HNAG CONECT NAH 3 CAB CAE CAF CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAG 1 NAG END HET 1FP 18 HETNAM 1FP piperazine-1-carbaldehyde FORMUL 1FP C5 H10 N2 O1 RESIDUE 1FQ 36 CONECT OAA 1 CAQ CONECT OAB 2 CAR HOAB CONECT OAC 1 CAT CONECT OAD 1 CAR CONECT OAE 2 CAS H12 CONECT FAF 1 CAU CONECT CAG 3 CAH CAQ HAG CONECT CAH 3 CAG CAV HAH CONECT CAI 3 CAQ CAS HAI CONECT CAJ 3 CAL CAU HAJ CONECT CAK 3 CAM CAU HAK CONECT CAL 3 CAJ CAW HAL CONECT CAM 3 CAK CAW HAM CONECT CAN 3 NAP CAX HAN CONECT CAO 3 CAV CAX HAO CONECT NAP 3 CAN CAV HNAP CONECT CAQ 3 OAA CAG CAI CONECT CAR 3 OAB OAD CAS CONECT CAS 3 OAE CAI CAR CONECT CAT 3 OAC CAW CAX CONECT CAU 3 FAF CAJ CAK CONECT CAV 3 CAH CAO NAP CONECT CAW 3 CAL CAM CAT CONECT CAX 3 CAN CAO CAT CONECT HOAB 1 OAB CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAP 1 NAP CONECT H12 1 OAE END HET 1FQ 36 HETNAM 1FQ (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydrox HETNAM 2 1FQ y-4-oxohexa-2,5-dienoic acid FORMUL 1FQ C17 H12 F1 N1 O5 RESIDUE 1FR 51 CONECT C28 3 C27 C23 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C24 3 C23 C25 H24 CONECT C23 3 C28 C24 C22 CONECT C22 4 C23 N7 C29 H22 CONECT C17 4 C14 C18 H17 H17A CONECT C15 3 C14 C10 H15 CONECT C12 3 C13 C11 CL CONECT C13 3 C12 C14 H13 CONECT C14 3 C17 C15 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C8 CONECT C8 3 C10 C4 N9 CONECT C4 3 C8 C5 C3 CONECT C5 3 C4 C6 O21 CONECT C6 3 C5 N1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 N7 CONECT CL 1 C12 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 O20 H19 H19A CONECT O20 2 C19 HO20 CONECT O21 2 C5 N9 CONECT N9 2 C8 O21 CONECT N1 2 C6 C2 CONECT N7 3 C22 C2 HN7 CONECT C29 4 C22 H29 H29A H29B CONECT C25 3 C26 C24 H25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO20 1 O20 CONECT HN7 1 N7 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H25 1 C25 END HET 1FR 51 HETSYN 1FR 3-{3-Chloro-5-[5-(1-phenyl-ethylamino)-isoxazolo[5,4-c] HETSYN 2 1FR pyridin-3-yl]-phenyl}-propan-1-ol HETNAM 1FR 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5 HETNAM 2 1FR ,4-c]pyridin-3-yl)phenyl]propan-1-ol FORMUL 1FR C23 H22 Cl1 N3 O2 RESIDUE 1FS 40 CONECT O3 2 C7 C8 CONECT O5 1 N3 CONECT C1 2 C2 N1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 H3 CONECT C7 3 O3 C2 C6 CONECT C8 3 O3 C9 C13 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 CL CONECT C12 3 C11 C13 H6 CONECT C17 3 C16 C18 N3 CONECT C16 3 C17 C15 H7 CONECT C15 3 C16 C14 H8 CONECT C14 3 C15 C19 O4 CONECT C13 3 C8 C12 O4 CONECT C18 3 C17 C19 H9 CONECT C19 3 C14 C18 C20 CONECT C20 2 C19 N4 CONECT N3 3 O5 C17 O6 CONECT O6 1 N3 CONECT N4 1 C20 CONECT O4 2 C14 C13 CONECT CL 1 C11 CONECT N2 3 C4 O2 O1 CONECT O2 1 N2 CONECT O1 1 N2 CONECT N1 1 C1 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C16 CONECT H8 1 C15 CONECT H9 1 C18 END HET 1FS 40 HETNAM 1FS 2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitroben HETNAM 2 1FS zonitrile) FORMUL 1FS C20 H9 Cl1 N4 O6 RESIDUE 1FT 50 CONECT OAH 2 PBA H1 CONECT PBA 4 OAH OAI OAJ O6 CONECT OAI 1 PBA CONECT OAJ 2 PBA H2 CONECT O6 2 PBA C6 CONECT C6 4 O6 C5 H3 H4 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H6 CONECT O4 2 C4 H7 CONECT C3 4 C4 O3 C2 H8 CONECT O3 2 C3 H9 CONECT C2 4 C3 O2 C1 H10 CONECT O2 2 C2 H11 CONECT C1 4 O5 C2 SAP H12 CONECT SAP 2 C1 CAZ CONECT CAZ 4 SAP CAX CAR H13 CONECT CAX 4 CAZ OAG CAT H14 CONECT OAG 2 CAX H15 CONECT CAT 4 CAX OAC CAQ H16 CONECT OAC 2 CAT H17 CONECT CAQ 4 CAT OAB OAN H18 CONECT OAB 2 CAQ H19 CONECT OAN 2 CAQ CAR CONECT CAR 4 CAZ OAN CAK H20 CONECT CAK 4 CAR OAA H21 H22 CONECT OAA 2 CAK H23 CONECT H1 1 OAH CONECT H2 1 OAJ CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C5 CONECT H6 1 C4 CONECT H7 1 O4 CONECT H8 1 C3 CONECT H9 1 O3 CONECT H10 1 C2 CONECT H11 1 O2 CONECT H12 1 C1 CONECT H13 1 CAZ CONECT H14 1 CAX CONECT H15 1 OAG CONECT H16 1 CAT CONECT H17 1 OAC CONECT H18 1 CAQ CONECT H19 1 OAB CONECT H20 1 CAR CONECT H21 1 CAK CONECT H22 1 CAK CONECT H23 1 OAA END HET 1FT 50 HETSYN 1FT thiocellobiose-6P HETNAM 1FT 4-S-(6-O-phosphono-alpha-L-idopyranosyl)-4-thio-beta-D- HETNAM 2 1FT glucopyranose FORMUL 1FT C12 H23 O13 P1 S1 RESIDUE 1FV 70 CONECT CAM 4 CAH CBF H1 H2 CONECT CAH 4 CAM CAN H3 H4 CONECT CAN 4 CAH CBF H5 H6 CONECT CBF 4 CAM CAN CAZ H7 CONECT CAZ 3 CBF OAA NAV CONECT OAA 1 CAZ CONECT NAV 3 CAZ CAI H8 CONECT CAI 4 NAV CAG H9 H10 CONECT CAG 4 CAI CAJ H11 H12 CONECT CAJ 4 CAG NAW H13 H14 CONECT NAW 3 CAJ C4 H15 CONECT C4 3 NAW N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 CBG C6 CONECT CBG 4 C5 CAO CAP H16 CONECT CAO 4 CBG CAP H17 H18 CONECT CAP 4 CBG CAO H19 H20 CONECT C6 3 C5 N1 H21 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 NAX CONECT NAX 3 C2 CBB H22 CONECT CBB 3 NAX CAF CAD CONECT CAF 3 CBB CBA H23 CONECT CAD 3 CBB CAB H24 CONECT CAB 3 CAD CAC H25 CONECT CAC 3 CAB CBA H26 CONECT CBA 3 CAF CAC CAS CONECT CAS 4 CBA NBH H27 H28 CONECT NBH 3 CAS CAQ CAR CONECT CAQ 4 NBH CAK H30 H31 CONECT CAK 4 CAQ OAY H32 H33 CONECT OAY 2 CAK CAL CONECT CAL 4 OAY CAR H34 H35 CONECT CAR 4 NBH CAL H36 H37 CONECT H1 1 CAM CONECT H2 1 CAM CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 CAN CONECT H6 1 CAN CONECT H7 1 CBF CONECT H8 1 NAV CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAG CONECT H12 1 CAG CONECT H13 1 CAJ CONECT H14 1 CAJ CONECT H15 1 NAW CONECT H16 1 CBG CONECT H17 1 CAO CONECT H18 1 CAO CONECT H19 1 CAP CONECT H20 1 CAP CONECT H21 1 C6 CONECT H22 1 NAX CONECT H23 1 CAF CONECT H24 1 CAD CONECT H25 1 CAB CONECT H26 1 CAC CONECT H27 1 CAS CONECT H28 1 CAS CONECT H30 1 CAQ CONECT H31 1 CAQ CONECT H32 1 CAK CONECT H33 1 CAK CONECT H34 1 CAL CONECT H35 1 CAL CONECT H36 1 CAR CONECT H37 1 CAR END HET 1FV 70 HETSYN 1FV MRT67307 HETNAM 1FV N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl HETNAM 2 1FV ]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxami HETNAM 3 1FV de FORMUL 1FV C26 H36 N6 O2 RESIDUE 1FW 49 CONECT O26 1 C25 CONECT C25 3 O26 C27 N8 CONECT C27 3 C25 C28 C5 CONECT C28 3 C27 C2 H1 CONECT C5 3 C27 N6 C4 CONECT N6 2 C5 C7 CONECT C4 3 C5 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C28 C3 F1 CONECT F1 1 C2 CONECT N8 3 C25 C7 C9 CONECT C7 3 N6 N8 H4 CONECT C9 4 N8 C17 C10 H5 CONECT C17 3 C9 N19 O18 CONECT N19 3 C17 C20 H6 CONECT C20 3 N19 N21 S24 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H7 CONECT C23 3 C22 S24 H8 CONECT S24 2 C20 C23 CONECT O18 1 C17 CONECT C10 4 C9 C11 H9 H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H12 H13 CONECT C13 4 C12 C14 H14 H15 CONECT C14 4 C13 C15 H16 H17 CONECT C15 4 C14 C16 H18 H19 CONECT C16 4 C11 C15 H20 H21 CONECT H1 1 C28 CONECT H2 1 C4 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 N19 CONECT H7 1 C22 CONECT H8 1 C23 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C16 END HET 1FW 49 HETNAM 1FW (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl) HETNAM 2 1FW -N-(1,3-thiazol-2-yl)propanamide FORMUL 1FW C20 H21 F1 N4 O2 S1 RESIDUE 1FX 50 CONECT O28 1 C27 CONECT C27 3 O28 C29 N10 CONECT C29 3 C27 C30 C5 CONECT C30 3 C29 C2 H1 CONECT C5 3 C29 N6 C4 CONECT N6 3 C5 C8 H2 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C2 H4 CONECT C2 3 C30 C3 F1 CONECT F1 1 C2 CONECT N10 3 C27 C8 C11 CONECT C8 3 N6 N10 O9 CONECT O9 1 C8 CONECT C11 4 N10 C19 C12 H5 CONECT C19 3 C11 N21 O20 CONECT N21 3 C19 C22 H6 CONECT C22 3 N21 N23 S26 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H7 CONECT C25 3 C24 S26 H8 CONECT S26 2 C22 C25 CONECT O20 1 C19 CONECT C12 4 C11 C13 H9 H10 CONECT C13 4 C12 C14 C18 H11 CONECT C14 4 C13 C15 H12 H13 CONECT C15 4 C14 C16 H14 H15 CONECT C16 4 C15 C17 H16 H17 CONECT C17 4 C16 C18 H18 H19 CONECT C18 4 C13 C17 H20 H21 CONECT H1 1 C30 CONECT H2 1 N6 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5 1 C11 CONECT H6 1 N21 CONECT H7 1 C24 CONECT H8 1 C25 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C18 END HET 1FX 50 HETNAM 1FX (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquin HETNAM 2 1FX azolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide FORMUL 1FX C20 H21 F1 N4 O3 S1 RESIDUE 1FY 53 CONECT O18 1 C17 CONECT C17 3 O18 N19 C9 CONECT N19 3 C17 C20 H1 CONECT C20 3 N19 N21 S24 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H2 CONECT C23 3 C22 S24 H3 CONECT S24 2 C20 C23 CONECT C9 4 C17 N8 C10 H4 CONECT N8 3 C9 C7 C25 CONECT C7 4 N8 C6 H5 H6 CONECT C6 4 C7 N5 H7 H8 CONECT N5 3 C6 S2 C27 CONECT S2 4 N5 O4 C1 O3 CONECT O4 1 S2 CONECT C1 4 S2 H9 H10 H11 CONECT O3 1 S2 CONECT C27 4 N5 C25 H12 H13 CONECT C25 3 N8 C27 O26 CONECT O26 1 C25 CONECT C10 4 C9 C11 H14 H15 CONECT C11 4 C10 C12 C16 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C13 4 C12 C14 H19 H20 CONECT C14 4 C13 C15 H21 H22 CONECT C15 4 C14 C16 H23 H24 CONECT C16 4 C11 C15 H25 H26 CONECT H1 1 N19 CONECT H2 1 C22 CONECT H3 1 C23 CONECT H4 1 C9 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C27 CONECT H13 1 C27 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C16 CONECT H26 1 C16 END HET 1FY 53 HETNAM 1FY (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin- HETNAM 2 1FY 1-yl]-N-(1,3-thiazol-2-yl)propanamide FORMUL 1FY C17 H26 N4 O4 S2 RESIDUE 1FZ 47 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C6 C5M CONECT C6 3 C5 N1 H1 CONECT C5M 4 C5 H2 H3 H4 CONECT N3 3 C4 C2 H5 CONECT C2 3 O2 N3 N1 CONECT N1 3 C6 C2 C1' CONECT C1' 4 N1 C2' O4' H6 CONECT C2' 4 C1' C3' H7 H8 CONECT C3' 4 C2' O3' C4' H9 CONECT O3' 2 C3' H10 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H11 CONECT C5' 4 C4' O5' H12 H13 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A N3A CONECT O1A 1 PA CONECT O2A 2 PA H14 CONECT N3A 3 PA PB H15 CONECT PB 4 N3A O1B O2B O3B CONECT O1B 2 PB H16 CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O3G O2G CONECT O1G 2 PG H17 CONECT O3G 1 PG CONECT O2G 2 PG H18 CONECT H1 1 C6 CONECT H2 1 C5M CONECT H3 1 C5M CONECT H4 1 C5M CONECT H5 1 N3 CONECT H6 1 C1' CONECT H7 1 C2' CONECT H8 1 C2' CONECT H9 1 C3' CONECT H10 1 O3' CONECT H11 1 C4' CONECT H12 1 C5' CONECT H13 1 C5' CONECT H14 1 O2A CONECT H15 1 N3A CONECT H16 1 O1B CONECT H17 1 O1G CONECT H18 1 O2G END HET 1FZ 47 HETNAM 1FZ 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl] HETNAM 2 1FZ amino}phosphoryl]thymidine FORMUL 1FZ C10 H18 N3 O13 P3 RESIDUE 1G0 48 CONECT O1 2 C2 H1 CONECT C2 4 O1 C4 C7 H2 CONECT C4 4 C2 C5 H3 H4 CONECT C5 4 C4 C7 C8 H5 CONECT C7 4 C2 C5 H6 H7 CONECT C8 3 C5 N9 N17 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 C18 CONECT C11 3 C10 C12 N17 CONECT C12 3 C11 N13 N14 CONECT N13 3 C12 H8 H9 CONECT N14 2 C12 C15 CONECT C15 3 N14 C16 H10 CONECT C16 3 C15 N17 H11 CONECT N17 3 C8 C11 C16 CONECT C18 3 C10 C19 C30 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 O22 C29 CONECT O22 2 C21 C23 CONECT C23 3 O22 C24 C28 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 C26 H15 CONECT C26 3 C25 C27 H16 CONECT C27 3 C26 C28 H17 CONECT C28 3 C23 C27 H18 CONECT C29 3 C21 C30 H19 CONECT C30 3 C18 C29 H20 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 N13 CONECT H9 1 N13 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C30 END HET 1G0 48 HETNAM 1G0 cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin HETNAM 2 1G0 -3-yl]cyclobutanol FORMUL 1G0 C22 H20 N4 O2 RESIDUE 1G1 95 CONECT C12 3 O13 C8 N14 CONECT O13 1 C12 CONECT C8 4 C12 N9 C7 H43 CONECT N9 2 C8 N10 CONECT N10 2 N9 N11 CONECT N11 1 N10 CONECT C7 4 C8 C3 H45 H46 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H47 CONECT C1 3 C2 C6 H48 CONECT C4 3 C3 C5 H49 CONECT C5 3 C4 C6 H50 CONECT C6 3 C1 C5 H51 CONECT N14 3 C12 C15 H42 CONECT C15 4 N14 C25 C16 H32 CONECT C25 3 C15 O26 N27 CONECT O26 1 C25 CONECT C16 4 C15 C17 H33 H34 CONECT C17 4 C16 C18 C19 H35 CONECT C18 4 C17 H39 H40 H41 CONECT C19 4 C17 H36 H37 H38 CONECT N27 3 C25 C28 H31 CONECT C28 4 N27 C33 C29 H21 CONECT C33 3 C28 O34 N35 CONECT O34 1 C33 CONECT C29 4 C28 C30 H22 H23 CONECT C30 4 C29 C31 C32 H24 CONECT C31 4 C30 H28 H29 H30 CONECT C32 4 C30 H25 H26 H27 CONECT O50 1 S48 CONECT S48 4 O50 O49 C51 C47 CONECT O49 1 S48 CONECT C51 4 S48 H1 H2 H3 CONECT C47 4 S48 C46 H4 H5 CONECT C46 4 C47 C36 H6 H7 CONECT C36 4 C46 C37 N35 H8 CONECT C37 4 C36 C38 H9 H10 CONECT C38 3 C37 C43 C39 CONECT C43 3 C38 C42 H11 CONECT C42 3 C43 C41 H12 CONECT C41 3 C42 C44 C40 CONECT C44 4 C41 N45 H13 H14 CONECT N45 3 C44 H15 H16 CONECT C40 3 C41 C39 H18 CONECT C39 3 C38 C40 H19 CONECT N35 3 C33 C36 H20 CONECT H43 1 C8 CONECT H45 1 C7 CONECT H46 1 C7 CONECT H47 1 C2 CONECT H48 1 C1 CONECT H49 1 C4 CONECT H50 1 C5 CONECT H51 1 C6 CONECT H42 1 N14 CONECT H32 1 C15 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C17 CONECT H39 1 C18 CONECT H40 1 C18 CONECT H41 1 C18 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C19 CONECT H31 1 N27 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H28 1 C31 CONECT H29 1 C31 CONECT H30 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H1 1 C51 CONECT H2 1 C51 CONECT H3 1 C51 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C46 CONECT H7 1 C46 CONECT H8 1 C36 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C43 CONECT H12 1 C42 CONECT H13 1 C44 CONECT H14 1 C44 CONECT H15 1 N45 CONECT H16 1 N45 CONECT H18 1 C40 CONECT H19 1 C39 CONECT H20 1 N35 END HET 1G1 95 HETNAM 1G1 N3Phe-Leu-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound HETNAM 2 1G1 form FORMUL 1G1 C33 H49 N7 O5 S1 RESIDUE 1G2 23 CONECT C12 3 O13 C8 OXT CONECT O13 1 C12 CONECT C8 4 C12 N9 C7 H43 CONECT N9 2 C8 N10 CONECT N10 2 N9 N11 CONECT N11 1 N10 CONECT C7 4 C8 C3 H45 H46 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H47 CONECT C1 3 C2 C6 H48 CONECT C4 3 C3 C5 H49 CONECT C5 3 C4 C6 H50 CONECT C6 3 C1 C5 H51 CONECT H43 1 C8 CONECT H45 1 C7 CONECT H46 1 C7 CONECT H47 1 C2 CONECT H48 1 C1 CONECT H49 1 C4 CONECT H50 1 C5 CONECT H51 1 C6 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT END HET 1G2 23 HETNAM 1G2 (2S)-2-azido-3-phenylpropanoic acid FORMUL 1G2 C9 H9 N3 O2 RESIDUE 1G3 37 CONECT O50 1 S48 CONECT S48 4 O50 O49 C51 C47 CONECT O49 1 S48 CONECT C51 4 S48 H1 H2 H3 CONECT C47 4 S48 C46 H4 H5 CONECT C46 4 C47 C36 H6 H7 CONECT C36 4 C46 C37 N35 H8 CONECT C37 4 C36 C38 H9 H10 CONECT C38 3 C37 C43 C39 CONECT C43 3 C38 C42 H11 CONECT C42 3 C43 C41 H12 CONECT C41 3 C42 C44 C40 CONECT C44 4 C41 N45 H13 H14 CONECT N45 3 C44 H15 H16 CONECT C40 3 C41 C39 H18 CONECT C39 3 C38 C40 H19 CONECT N35 3 C36 H20 H21 CONECT H1 1 C51 CONECT H2 1 C51 CONECT H3 1 C51 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C46 CONECT H7 1 C46 CONECT H8 1 C36 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C43 CONECT H12 1 C42 CONECT H13 1 C44 CONECT H14 1 C44 CONECT H15 1 N45 CONECT H16 1 N45 CONECT H18 1 C40 CONECT H19 1 C39 CONECT H20 1 N35 CONECT H21 1 N35 END HET 1G3 37 HETNAM 1G3 (2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan- HETNAM 2 1G3 2-amine FORMUL 1G3 C12 H20 N2 O2 S1 RESIDUE 1G4 43 CONECT OB 1 CB CONECT CB 3 OB CAB NA CONECT CAB 4 CB CBB NB H1 CONECT CBB 4 CAB CGB H2 H3 CONECT CGB 3 CBB CD4 CD3 CONECT CD4 3 CGB CE4 H4 CONECT CE4 3 CD4 CZB H5 CONECT CZB 3 CE4 OHB CE3 CONECT OHB 2 CZB H6 CONECT CE3 3 CZB CD3 H7 CONECT CD3 3 CGB CE3 H8 CONECT NB 3 CAB CA H9 CONECT CA 4 NB CAA H11 H12 CONECT CAA 4 CA NA CBA H13 CONECT NA 3 CB CAA H14 CONECT CBA 4 CAA CGA H15 H16 CONECT CGA 3 CBA CD2 CD1 CONECT CD2 3 CGA CE2 H17 CONECT CE2 3 CD2 CZA H18 CONECT CZA 3 CE2 OHA CE1 CONECT OHA 2 CZA H19 CONECT CE1 3 CZA CD1 H20 CONECT CD1 3 CGA CE1 H21 CONECT H1 1 CAB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CD4 CONECT H5 1 CE4 CONECT H6 1 OHB CONECT H7 1 CE3 CONECT H8 1 CD3 CONECT H9 1 NB CONECT H11 1 CA CONECT H12 1 CA CONECT H13 1 CAA CONECT H14 1 NA CONECT H15 1 CBA CONECT H16 1 CBA CONECT H17 1 CD2 CONECT H18 1 CE2 CONECT H19 1 OHA CONECT H20 1 CE1 CONECT H21 1 CD1 END HET 1G4 43 HETNAM 1G4 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one FORMUL 1G4 C18 H20 N2 O3 RESIDUE 1G5 80 CONECT C1 3 C6 C2 H5 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H7 CONECT C4 3 C5 C3 C9 CONECT C3 3 C4 C2 C7 CONECT C2 3 C1 C3 O8 CONECT C7 4 C3 H1 H2 H3 CONECT C9 3 C4 O32 N10 CONECT O8 2 C2 H4 CONECT O32 1 C9 CONECT N10 3 C9 C11 H8 CONECT C11 4 N10 C15 C12 H9 CONECT C15 3 C11 O16 N17 CONECT O16 1 C15 CONECT C12 4 C11 C13 C14 H10 CONECT C13 4 C12 H11 H12 H13 CONECT C14 4 C12 H14 H15 H16 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C40 H18 CONECT C19 3 C18 O33 N20 CONECT O33 1 C19 CONECT C40 4 C18 O41 H19 H20 CONECT O41 2 C40 H21 CONECT O38 1 S36 CONECT S36 4 O38 O37 C39 C35 CONECT O37 1 S36 CONECT C39 4 S36 H28 H29 H30 CONECT C35 4 S36 C23 H26 H27 CONECT C23 4 C35 C21 H24 H25 CONECT C21 4 C23 C22 N20 H23 CONECT C22 4 C21 C24 H31 H32 CONECT C24 3 C22 C25 C29 CONECT C25 3 C24 C26 H33 CONECT C26 3 C25 C27 H34 CONECT C27 3 C26 C30 C28 CONECT C30 4 C27 N31 H35 H36 CONECT N31 3 C30 H37 H38 CONECT C28 3 C27 C29 H40 CONECT C29 3 C24 C28 H41 CONECT N20 3 C19 C21 H22 CONECT H5 1 C1 CONECT H6 1 C6 CONECT H7 1 C5 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 O8 CONECT H8 1 N10 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H19 1 C40 CONECT H20 1 C40 CONECT H21 1 O41 CONECT H28 1 C39 CONECT H29 1 C39 CONECT H30 1 C39 CONECT H26 1 C35 CONECT H27 1 C35 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H23 1 C21 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 C25 CONECT H34 1 C26 CONECT H35 1 C30 CONECT H36 1 C30 CONECT H37 1 N31 CONECT H38 1 N31 CONECT H40 1 C28 CONECT H41 1 C29 CONECT H22 1 N20 END HET 1G5 80 HETNAM 1G5 HMB-Val-Ser-Phe(4-NH2CH2)-methyl vinyl sulfone, bound f HETNAM 2 1G5 orm FORMUL 1G5 C28 H40 N4 O7 S1 RESIDUE 1G6 101 CONECT C12 3 O13 C8 N14 CONECT O13 1 C12 CONECT C8 4 C12 N9 C7 H45 CONECT N9 2 C8 N10 CONECT N10 2 N9 N11 CONECT N11 1 N10 CONECT C7 4 C8 C3 H47 H48 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H49 CONECT C1 3 C2 C6 H53 CONECT C4 3 C3 C5 H50 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H52 CONECT C25 3 O26 C15 N27 CONECT O26 1 C25 CONECT C15 4 C25 C16 N14 H32 CONECT C16 4 C15 C17 H33 H34 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H35 CONECT C21 3 C22 C20 H36 CONECT C20 3 C21 C23 C19 CONECT C23 4 C20 N24 H37 H38 CONECT N24 3 C23 H39 H40 CONECT C19 3 C20 C18 H42 CONECT C18 3 C17 C19 H43 CONECT N14 3 C12 C15 H44 CONECT N27 3 C25 C28 H31 CONECT C28 4 N27 C33 C29 H21 CONECT C33 3 C28 O34 N35 CONECT O34 1 C33 CONECT C29 4 C28 C30 H22 H23 CONECT C30 4 C29 C31 C32 H24 CONECT C31 4 C30 H28 H29 H30 CONECT C32 4 C30 H25 H26 H27 CONECT O50 1 S48 CONECT S48 4 O50 O49 C51 C47 CONECT O49 1 S48 CONECT C51 4 S48 H1 H2 H3 CONECT C47 4 S48 C46 H4 H5 CONECT C46 4 C47 C36 H6 H7 CONECT C36 4 C46 C37 N35 H8 CONECT C37 4 C36 C38 H9 H10 CONECT C38 3 C37 C43 C39 CONECT C43 3 C38 C42 H11 CONECT C42 3 C43 C41 H12 CONECT C41 3 C42 C44 C40 CONECT C44 4 C41 N45 H13 H14 CONECT N45 3 C44 H15 H16 CONECT C40 3 C41 C39 H18 CONECT C39 3 C38 C40 H19 CONECT N35 3 C33 C36 H20 CONECT H45 1 C8 CONECT H47 1 C7 CONECT H48 1 C7 CONECT H49 1 C2 CONECT H53 1 C1 CONECT H50 1 C4 CONECT H51 1 C5 CONECT H52 1 C6 CONECT H32 1 C15 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C22 CONECT H36 1 C21 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 N24 CONECT H40 1 N24 CONECT H42 1 C19 CONECT H43 1 C18 CONECT H44 1 N14 CONECT H31 1 N27 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H28 1 C31 CONECT H29 1 C31 CONECT H30 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H1 1 C51 CONECT H2 1 C51 CONECT H3 1 C51 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C46 CONECT H7 1 C46 CONECT H8 1 C36 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C43 CONECT H12 1 C42 CONECT H13 1 C44 CONECT H14 1 C44 CONECT H15 1 N45 CONECT H16 1 N45 CONECT H18 1 C40 CONECT H19 1 C39 CONECT H20 1 N35 END HET 1G6 101 HETNAM 1G6 N3Phe-Phe(4-NH2CH2)-Leu-Phe(4-NH2CH2)-methyl vinyl sulf HETNAM 2 1G6 one, bound form FORMUL 1G6 C37 H50 N8 O5 S1 RESIDUE 1G7 43 CONECT OB 1 CB CONECT CB 3 OB CAB NA CONECT CAB 4 CB CBB NB H1 CONECT CBB 4 CAB CGB H2 H3 CONECT CGB 3 CBB CD4 CD3 CONECT CD4 3 CGB CE4 H4 CONECT CE4 3 CD4 OH4 CZB CONECT OH4 2 CE4 H5 CONECT CZB 3 CE4 OHB CE3 CONECT OHB 2 CZB H6 CONECT CE3 3 CZB CD3 H7 CONECT CD3 3 CGB CE3 H8 CONECT NB 3 CAB CA H9 CONECT CA 3 NB OA CAA CONECT OA 1 CA CONECT NA 3 CB CAA H10 CONECT CAA 4 CA NA CBA H11 CONECT CBA 4 CAA CGA H12 H13 CONECT CGA 3 CBA CD1 CD2 CONECT CD1 3 CGA CE1 H14 CONECT CE1 3 CD1 CZA H15 CONECT CZA 3 CE1 OHA CE2 CONECT OHA 2 CZA H16 CONECT CE2 3 CZA CD2 H17 CONECT CD2 3 CGA CE2 H18 CONECT H1 1 CAB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CD4 CONECT H5 1 OH4 CONECT H6 1 OHB CONECT H7 1 CE3 CONECT H8 1 CD3 CONECT H9 1 NB CONECT H10 1 NA CONECT H11 1 CAA CONECT H12 1 CBA CONECT H13 1 CBA CONECT H14 1 CD1 CONECT H15 1 CE1 CONECT H16 1 OHA CONECT H17 1 CE2 CONECT H18 1 CD2 END HET 1G7 43 HETNAM 1G7 (3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)pipe HETNAM 2 1G7 razine-2,5-dione FORMUL 1G7 C18 H18 N2 O5 RESIDUE 1G8 28 CONECT C25 3 O26 C15 OXT CONECT O26 1 C25 CONECT C15 4 C25 C16 N14 H32 CONECT C16 4 C15 C17 H33 H34 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H35 CONECT C21 3 C22 C20 H36 CONECT C20 3 C21 C23 C19 CONECT C23 4 C20 N24 H37 H38 CONECT N24 3 C23 H39 H40 CONECT C19 3 C20 C18 H42 CONECT C18 3 C17 C19 H43 CONECT N14 3 C15 H44 H2 CONECT H32 1 C15 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C22 CONECT H36 1 C21 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 N24 CONECT H40 1 N24 CONECT H42 1 C19 CONECT H43 1 C18 CONECT H44 1 N14 CONECT OXT 2 C25 HXT CONECT HXT 1 OXT CONECT H2 1 N14 END HET 1G8 28 HETNAM 1G8 4-(aminomethyl)-D-phenylalanine FORMUL 1G8 C10 H14 N2 O2 RESIDUE 1G9 31 CONECT OB 1 CB CONECT CB 3 OB NA CAB CONECT NA 3 CB CAA H1 CONECT CAA 4 NA CBA CA H2 CONECT CBA 4 CAA H3 H4 H5 CONECT CAB 4 CB NB CBB H6 CONECT NB 3 CAB CA H7 CONECT CA 3 CAA NB OA CONECT OA 1 CA CONECT CBB 4 CAB CGB H8 H9 CONECT CGB 3 CBB CD4 CD3 CONECT CD4 3 CGB CE4 H10 CONECT CE4 3 CD4 CZB H11 CONECT CZB 3 CE4 OHB CE3 CONECT OHB 2 CZB H12 CONECT CE3 3 CZB CD3 H13 CONECT CD3 3 CGB CE3 H14 CONECT H1 1 NA CONECT H2 1 CAA CONECT H3 1 CBA CONECT H4 1 CBA CONECT H5 1 CBA CONECT H6 1 CAB CONECT H7 1 NB CONECT H8 1 CBB CONECT H9 1 CBB CONECT H10 1 CD4 CONECT H11 1 CE4 CONECT H12 1 OHB CONECT H13 1 CE3 CONECT H14 1 CD3 END HET 1G9 31 HETNAM 1G9 (3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dion HETNAM 2 1G9 e FORMUL 1G9 C12 H14 N2 O3 RESIDUE 1GA 38 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 C03 C14 CONECT C03 3 C02 C04 H5 CONECT C04 4 C03 C05 H7 H8 CONECT C05 3 C04 C06 C17 CONECT C06 3 C05 C07 H9 CONECT C07 3 C06 C08 H10 CONECT C08 3 C07 N09 C16 CONECT N09 3 C08 C10 H11 CONECT C10 4 N09 C11 H12 H13 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H15 CONECT C13 4 C12 C14 H17 H18 CONECT C14 4 C02 C13 H19 H20 CONECT C15 4 C11 H21 H22 H23 CONECT C16 3 C08 C17 H24 CONECT C17 3 C05 C16 H25 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H5 1 C03 CONECT H7 1 C04 CONECT H8 1 C04 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 N09 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H15 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C15 CONECT H24 1 C16 CONECT H25 1 C17 END HET 1GA 38 HETSYN 1GA (4E,8E)-4,8-dimethyl-2-azabicyclo[9.2.2]pentadeca-1(13) HETSYN 2 1GA ,4,8,11,14-pentaene HETNAM 1GA Geraniline FORMUL 1GA C16 H21 N1 RESIDUE 1GB 45 CONECT OB 1 CB CONECT CB 3 OB CAB NA CONECT CAB 4 CB CBB NB H1 CONECT CBB 4 CAB CGB H2 H3 CONECT CGB 3 CBB CD4 CD3 CONECT CD4 3 CGB CE4 H4 CONECT CE4 3 CD4 CZB H5 CONECT CZB 3 CE4 OHB CE3 CONECT OHB 2 CZB H6 CONECT CE3 3 CZB CD3 H7 CONECT CD3 3 CGB CE3 H8 CONECT NB 3 CAB CA H9 CONECT CA 3 NB OA CAA CONECT OA 1 CA CONECT NA 3 CB CAA H10 CONECT CAA 4 CA NA CBA H11 CONECT CBA 4 CAA CGA H12 H13 CONECT CGA 3 CBA CD2 CD1 CONECT CD2 3 CGA CE2 CE1 CONECT CE2 3 CD2 CZ3 H14 CONECT CZ3 3 CE2 CH2 H15 CONECT CH2 3 CZ3 CZ2 H16 CONECT CZ2 3 CH2 CE1 H17 CONECT CE1 3 CD2 CZ2 NE1 CONECT NE1 3 CE1 CD1 H18 CONECT CD1 3 CGA NE1 H19 CONECT H1 1 CAB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CD4 CONECT H5 1 CE4 CONECT H6 1 OHB CONECT H7 1 CE3 CONECT H8 1 CD3 CONECT H9 1 NB CONECT H10 1 NA CONECT H11 1 CAA CONECT H12 1 CBA CONECT H13 1 CBA CONECT H14 1 CE2 CONECT H15 1 CZ3 CONECT H16 1 CH2 CONECT H17 1 CZ2 CONECT H18 1 NE1 CONECT H19 1 CD1 END HET 1GB 45 HETNAM 1GB (3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)pipe HETNAM 2 1GB razine-2,5-dione FORMUL 1GB C20 H19 N3 O3 RESIDUE 1GC 49 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A C3A O5' CONECT PB 4 O1B O2B C3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT O1G 2 PG HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2G 2 PG HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3A 4 PA PB H3A H3AA CONECT O3B 2 PB PG CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO2B 1 O2B CONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 1GC 49 HETNAM 1GC 2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)ph HETNAM 2 1GC osphoryl]methyl}phosphoryl]guanosine FORMUL 1GC C11 H18 N5 O12 P3 RESIDUE 1GD 37 CONECT C13 4 C11 C14 H1 H2 CONECT C15 3 C14 C16 H3 CONECT C17 3 C16 C18 H4 CONECT C20 3 C21 C8 H5 CONECT C21 3 C20 C5 H6 CONECT N1 3 S02 H7 H8 CONECT S02 4 N1 O3 O4 C5 CONECT O3 1 S02 CONECT O4 1 S02 CONECT C5 3 C21 S02 C6 CONECT C6 3 C5 C7 H9 CONECT C7 3 C6 C8 H10 CONECT C8 3 C20 C7 C9 CONECT C9 4 C8 N10 H11 H12 CONECT N10 3 C9 C11 H13 CONECT C11 3 C13 N10 O12 CONECT O12 1 C11 CONECT C14 3 C13 C15 C19 CONECT C16 3 C15 C17 H14 CONECT C18 3 C17 C19 H15 CONECT C19 3 C14 C18 H16 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C15 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 N1 CONECT H8 1 N1 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 N10 CONECT H14 1 C16 CONECT H15 1 C18 CONECT H16 1 C19 END HET 1GD 37 HETNAM 1GD 2-phenyl-N-(4-sulfamoylbenzyl)acetamide FORMUL 1GD C15 H16 N2 O3 S1 RESIDUE 1GE 65 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 C16 CONECT C6 3 C1 C5 H3 CONECT C10 3 C1 N11 N12 CONECT N11 2 C10 H4 CONECT N12 3 C10 H5 H6 CONECT N13 3 C4 C14 H7 CONECT C14 4 N13 C15 C32 H8 CONECT C15 4 C14 C16 C17 H9 CONECT C16 4 C5 C15 C19 H10 CONECT C17 4 C15 C18 H11 H12 CONECT C18 3 C17 C19 C24 CONECT C19 3 C16 C18 C27 CONECT C24 3 C18 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C25 C27 H15 CONECT C27 3 C19 C26 H16 CONECT C32 3 C14 C34 C38 CONECT C34 3 C32 C35 C41 CONECT C35 3 C34 C36 H17 CONECT C36 3 C35 C37 O59 CONECT C37 3 C36 C38 O54 CONECT C38 3 C32 C37 H18 CONECT C41 3 C34 C42 C46 CONECT C42 3 C41 C43 H19 CONECT C43 3 C42 C44 H20 CONECT C44 3 C43 C45 C51 CONECT C45 3 C44 C46 H21 CONECT C46 3 C41 C45 H22 CONECT C51 3 C44 O52 O53 CONECT O52 2 C51 H23 CONECT O53 1 C51 CONECT O54 2 C37 C55 CONECT C55 4 O54 H24 H25 H26 CONECT O59 2 C36 H27 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 N11 CONECT H5 1 N12 CONECT H6 1 N12 CONECT H7 1 N13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C35 CONECT H18 1 C38 CONECT H19 1 C42 CONECT H20 1 C43 CONECT H21 1 C45 CONECT H22 1 C46 CONECT H23 1 O52 CONECT H24 1 C55 CONECT H25 1 C55 CONECT H26 1 C55 CONECT H27 1 O59 END HET 1GE 65 HETNAM 1GE 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro HETNAM 2 1GE -5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybi HETNAM 3 1GE phenyl-4-carboxylic acid FORMUL 1GE C31 H27 N3 O4 RESIDUE 1GG 64 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT CL4 1 C42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 3 C1 N12 N13 CONECT N12 2 C11 HN12 CONECT N13 3 C11 HN13 HN1A CONECT C14 4 C4 N15 H14 H14A CONECT N15 3 C14 C18 HN15 CONECT C18 3 N15 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 N24 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C28 C29 CONECT C23 3 C22 N24 C42 CONECT N24 3 C20 C23 C45 CONECT C28 4 C22 C30 H28 H27 CONECT C29 4 C22 C36 H29 H281 CONECT C30 4 C28 H30 H30A H291 CONECT C36 4 C29 H36 H36A H301 CONECT C42 3 CL4 C23 N43 CONECT N43 2 C42 C44 CONECT C44 3 N43 C45 N48 CONECT C45 3 N24 C44 O46 CONECT O46 1 C45 CONECT N48 3 C44 C49 H31 CONECT C49 4 N48 C50 C52 H49 CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C49 C51 H52 H52A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN12 1 N12 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H27 1 C28 CONECT H281 1 C29 CONECT H291 1 C30 CONECT H301 1 C36 CONECT H31 1 N48 END HET 1GG 64 HETNAM 1GG (6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylam HETNAM 2 1GG ino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a] HETNAM 3 1GG pyrazine-6-carboxamide FORMUL 1GG C24 H31 Cl1 N6 O2 RESIDUE 1GH 52 CONECT O2 1 C13 CONECT C13 3 O2 N1 N3 CONECT N1 3 C13 C6 C5 CONECT C6 4 N1 C8 C7 H6 CONECT C8 3 C6 N2 C9 CONECT N2 2 C8 C12 CONECT C12 3 N2 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT C7 4 C6 H71C H72C H73C CONECT N3 3 C13 C14 H3 CONECT C14 3 N3 C5 C15 CONECT C5 3 N1 C14 C4 CONECT C15 3 C14 N4 H15 CONECT N4 2 C15 C16 CONECT C16 3 N4 C4 C17 CONECT C4 3 C5 C16 C3 CONECT C3 3 C4 C2 HA CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C2 C19 CONECT C2 3 C3 C18 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H11C H12C H13C CONECT C19 3 C18 C22 C20 CONECT C22 3 C19 C23 O3 CONECT C23 4 C22 H231 H232 H233 CONECT O3 2 C22 N5 CONECT N5 2 O3 C20 CONECT C20 3 C19 N5 C21 CONECT C21 4 C20 H211 H212 H213 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HA 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET 1GH 52 HETNAM 1GH 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(P HETNAM 2 1GH YRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ON HETNAM 3 1GH E FORMUL 1GH C23 H21 N5 O3 RESIDUE 1GJ 43 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 C28 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 H3 CONECT C05 3 C04 C06 C26 CONECT C06 3 C05 C07 N18 CONECT C07 3 C06 C08 C16 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C09 C11 H6 CONECT C11 3 C10 C12 C16 CONECT C12 4 C11 F13 F14 F15 CONECT F13 1 C12 CONECT F14 1 C12 CONECT F15 1 C12 CONECT C16 3 C07 C11 N17 CONECT N17 2 C16 N18 CONECT N18 3 C06 N17 C19 CONECT C19 4 N18 C20 H7 H8 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H9 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 H12 CONECT C25 3 C20 C24 H13 CONECT C26 3 C05 O27 C28 CONECT O27 2 C26 H14 CONECT C28 3 C02 C26 H15 CONECT H1 1 O01 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 O27 CONECT H15 1 C28 END HET 1GJ 43 HETNAM 1GJ 4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene HETNAM 2 1GJ -1,3-diol FORMUL 1GJ C21 H15 F3 N2 O2 RESIDUE 1GK 39 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 3 C7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C14 CONECT C11 3 C10 N12 H11 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 C14 C15 CONECT C14 3 C10 C13 H14 CONECT C15 3 C13 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C20 O23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O23 H22 CONECT O23 2 C19 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN12 1 N12 END HET 1GK 39 HETNAM 1GK N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-py HETNAM 2 1GK rrole-2-carboxamide FORMUL 1GK C18 H16 N2 O3 RESIDUE 1GL 25 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CME CONECT CME 4 O4 HM41 HM42 HM43 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 1GL 25 HETNAM 1GL 4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE FORMUL 1GL C7 H14 O4 RESIDUE 1GM 36 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 N01 H4 H5 CONECT N01 3 C02 N02 C10 CONECT N02 2 N01 C03 CONECT C03 3 N02 C04 C09 CONECT C04 3 C03 C05 C06 CONECT C05 4 C04 F01 F02 F03 CONECT F01 1 C05 CONECT F02 1 C05 CONECT F03 1 C05 CONECT C06 3 C04 C07 H6 CONECT C07 3 C06 C08 H7 CONECT C08 3 C07 C09 H8 CONECT C09 3 C03 C08 C10 CONECT C10 3 N01 C09 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C14 3 C13 O01 C15 CONECT O01 2 C14 H11 CONECT C15 3 C14 C16 H12 CONECT C16 3 C11 C15 O02 CONECT O02 2 C16 H13 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 O01 CONECT H12 1 C15 CONECT H13 1 O02 END HET 1GM 36 HETNAM 1GM 4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene- HETNAM 2 1GM 1,3-diol FORMUL 1GM C16 H13 F3 N2 O2 RESIDUE 1GN 25 CONECT C2 4 C3 C1 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O5 2 C1 C5 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 HO1 CONECT N2 3 C2 HN21 HN22 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET 1GN 25 HETNAM 1GN 2-DEOXY-2-AMINOGALACTOSE FORMUL 1GN C6 H13 N1 O5 RESIDUE 1GO 26 CONECT C10 3 N09 O11 C12 CONECT C13 3 C12 C14 S17 CONECT C15 3 C14 C16 H1 CONECT N01 3 S02 H2 H3 CONECT S02 4 N01 O03 O04 C05 CONECT O03 1 S02 CONECT O04 1 S02 CONECT C05 3 S02 N06 S18 CONECT N06 2 C05 N07 CONECT N07 2 N06 C08 CONECT C08 3 N07 N09 S18 CONECT N09 3 C10 C08 H4 CONECT O11 1 C10 CONECT C12 4 C10 C13 H5 H6 CONECT C14 3 C13 C15 H7 CONECT C16 3 C15 S17 H8 CONECT S17 2 C13 C16 CONECT S18 2 C05 C08 CONECT H1 1 C15 CONECT H2 1 N01 CONECT H3 1 N01 CONECT H4 1 N09 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C16 END HET 1GO 26 HETNAM 1GO N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl) HETNAM 2 1GO acetamide FORMUL 1GO C8 H8 N4 O3 S3 RESIDUE 1GP 19 CONECT C3 4 C2 O2 H31 H32 CONECT O3 2 C2 HO3 CONECT C2 4 C3 O3 C1 H2 CONECT O2 2 C3 HO2 CONECT C1 4 C2 O1P H11 H12 CONECT O1P 2 C1 P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O4P 2 P HO4P CONECT P 4 O1P O2P O3P O4P CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO3P 1 O3P CONECT HO4P 1 O4P END HET 1GP 19 HETNAM 1GP SN-GLYCEROL-1-PHOSPHATE FORMUL 1GP C3 H9 O6 P1 RESIDUE 1GQ 42 CONECT C10 3 C09 C11 H1 CONECT C13 3 C11 C14 H2 CONECT C17 3 C16 C18 H3 CONECT C20 3 C21 C19 C25 CONECT C21 4 C20 F22 F23 F24 CONECT C01 4 C02 H4 H5 H6 CONECT C02 4 C01 C03 H7 H8 CONECT C03 4 C02 C04 H9 H10 CONECT C04 4 C03 N05 H11 H12 CONECT N05 3 C04 N06 C25 CONECT N06 2 N05 C07 CONECT C07 3 N06 C08 C16 CONECT C08 3 C07 C09 C14 CONECT C09 3 C10 C08 H13 CONECT C11 3 C10 C13 O12 CONECT O12 2 C11 H14 CONECT C14 3 C13 C08 O15 CONECT O15 2 C14 H15 CONECT C16 3 C17 C07 C25 CONECT C18 3 C17 C19 H16 CONECT C19 3 C20 C18 H17 CONECT F22 1 C21 CONECT F23 1 C21 CONECT F24 1 C21 CONECT C25 3 C20 N05 C16 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C17 CONECT H4 1 C01 CONECT H5 1 C01 CONECT H6 1 C01 CONECT H7 1 C02 CONECT H8 1 C02 CONECT H9 1 C03 CONECT H10 1 C03 CONECT H11 1 C04 CONECT H12 1 C04 CONECT H13 1 C09 CONECT H14 1 O12 CONECT H15 1 O15 CONECT H16 1 C18 CONECT H17 1 C19 END HET 1GQ 42 HETNAM 1GQ 4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene- HETNAM 2 1GQ 1,3-diol FORMUL 1GQ C18 H17 F3 N2 O2 RESIDUE 1GR 42 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 C04 H4 CONECT C03 4 C02 H5 H6 H7 CONECT C04 4 C02 N01 H8 H9 CONECT N01 3 C04 N02 C05 CONECT N02 2 N01 C12 CONECT C05 3 N01 C06 C11 CONECT C06 3 C05 C07 C08 CONECT C07 4 C06 F01 F02 F03 CONECT F01 1 C07 CONECT F02 1 C07 CONECT F03 1 C07 CONECT C08 3 C06 C09 H10 CONECT C09 3 C08 C10 H11 CONECT C10 3 C09 C11 H12 CONECT C11 3 C05 C10 C12 CONECT C12 3 N02 C11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 O01 C17 CONECT O01 2 C16 H15 CONECT C17 3 C16 C18 H16 CONECT C18 3 C13 C17 O02 CONECT O02 2 C18 H17 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C03 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C08 CONECT H11 1 C09 CONECT H12 1 C10 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 O01 CONECT H16 1 C17 CONECT H17 1 O02 END HET 1GR 42 HETNAM 1GR 4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3- HETNAM 2 1GR yl]benzene-1,3-diol FORMUL 1GR C18 H17 F3 N2 O2 RESIDUE 1GS 42 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 C04 H4 CONECT C03 4 C02 H5 H6 H7 CONECT C04 4 C02 N01 H8 H9 CONECT N01 3 C04 N02 C12 CONECT N02 2 N01 C05 CONECT C05 3 N02 C06 C11 CONECT C06 3 C05 C07 C08 CONECT C07 4 C06 F01 F02 F03 CONECT F01 1 C07 CONECT F02 1 C07 CONECT F03 1 C07 CONECT C08 3 C06 C09 H10 CONECT C09 3 C08 C10 H11 CONECT C10 3 C09 C11 H12 CONECT C11 3 C05 C10 C12 CONECT C12 3 N01 C11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 O01 C17 CONECT O01 2 C16 H15 CONECT C17 3 C16 C18 H16 CONECT C18 3 C13 C17 O02 CONECT O02 2 C18 H17 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C03 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C08 CONECT H11 1 C09 CONECT H12 1 C10 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 O01 CONECT H16 1 C17 CONECT H17 1 O02 END HET 1GS 42 HETNAM 1GS 4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3- HETNAM 2 1GS yl]benzene-1,3-diol FORMUL 1GS C18 H17 F3 N2 O2 RESIDUE 1GT 40 CONECT C01 3 C02 H1 H2 CONECT C02 3 C01 C03 H4 CONECT C03 4 C02 C04 H5 H3 CONECT C04 4 C03 N05 H6 H7 CONECT N05 3 C04 N06 C25 CONECT N06 2 N05 C07 CONECT C07 3 N06 C08 C16 CONECT C08 3 C07 C09 C14 CONECT C09 3 C08 C10 H8 CONECT C10 3 C09 C11 H9 CONECT C11 3 C10 O12 C13 CONECT O12 2 C11 H10 CONECT C13 3 C11 C14 H11 CONECT C14 3 C08 C13 O15 CONECT O15 2 C14 H12 CONECT C16 3 C07 C17 C25 CONECT C17 3 C16 C18 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C21 C25 CONECT C21 4 C20 F22 F23 F24 CONECT F22 1 C21 CONECT F23 1 C21 CONECT F24 1 C21 CONECT C25 3 N05 C16 C20 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C09 CONECT H9 1 C10 CONECT H10 1 O12 CONECT H11 1 C13 CONECT H12 1 O15 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H3 1 C03 END HET 1GT 40 HETNAM 1GT 4-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-y HETNAM 2 1GT l]benzene-1,3-diol FORMUL 1GT C18 H15 F3 N2 O2 RESIDUE 1GU 40 CONECT C01 3 C02 H1 H2 CONECT C02 3 C01 C03 H4 CONECT C03 4 C02 C04 H6 H7 CONECT C04 4 C03 N05 H8 H9 CONECT N05 3 C04 N06 C17 CONECT N06 2 N05 C07 CONECT C07 3 N06 C08 C16 CONECT C08 3 C07 C09 C13 CONECT C09 4 C08 F10 F11 F12 CONECT F10 1 C09 CONECT F11 1 C09 CONECT F12 1 C09 CONECT C13 3 C08 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C15 3 C14 C16 H12 CONECT C16 3 C07 C15 C17 CONECT C17 3 N05 C16 C18 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 O22 C23 CONECT O22 2 C21 H15 CONECT C23 3 C21 C24 H16 CONECT C24 3 C18 C23 O25 CONECT O25 2 C24 H17 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H4 1 C02 CONECT H6 1 C03 CONECT H7 1 C03 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 O22 CONECT H16 1 C23 CONECT H17 1 O25 END HET 1GU 40 HETNAM 1GU 4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-y HETNAM 2 1GU l]benzene-1,3-diol FORMUL 1GU C18 H15 F3 N2 O2 RESIDUE 1GV 37 CONECT C01 3 C02 C06 O02 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 C18 CONECT C06 3 C01 C05 H3 CONECT C07 3 C04 S01 C10 CONECT S01 2 C07 C08 CONECT C08 3 S01 C09 C11 CONECT C09 3 C08 C10 H4 CONECT C10 3 C07 C09 H5 CONECT C11 3 C08 C12 C16 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 O01 CONECT C15 3 C14 C16 H8 CONECT C16 3 C11 C15 C17 CONECT O01 2 C14 H9 CONECT O02 2 C01 H10 CONECT C17 4 C16 H11 H12 H13 CONECT C18 4 C05 H14 H15 H16 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 C06 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 O01 CONECT H10 1 O02 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C18 END HET 1GV 37 HETNAM 1GV 4,4'-thiene-2,5-diylbis(3-methylphenol) FORMUL 1GV C18 H16 O2 S1 RESIDUE 1GW 69 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 CBF CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5D CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 C2' O3B O5' H1' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C1D 4 N1 C2D O4D H1D CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB C1' CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PA C5D CONECT C6' 4 C5' O6' H6' H22 CONECT O6' 2 C6' H23 CONECT OAB 1 CBA CONECT CAP 3 CAQ CBE HAP CONECT CAQ 3 CAP CBF HAQ CONECT SAZ 2 CBE CBF CONECT CBA 3 OAB CBE HBA CONECT CBE 3 CAP SAZ CBA CONECT CBF 3 C5 CAQ SAZ CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT HO1B 1 O1B CONECT H1D 1 C1D CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2A 1 O2A CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4D 1 C4D CONECT H5' 1 C5' CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H6' 1 C6' CONECT H22 1 C6' CONECT H23 1 O6' CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HBA 1 CBA END HET 1GW 69 HETNAM 1GW 5-(2-FORMYLTHIEN-5-YL)-URIDINE-5'-DIPHOSPHATE-ALPHA-D-G HETNAM 2 1GW ALACTOSE FORMUL 1GW C20 H26 N2 O18 P2 S1 RESIDUE 1GZ 94 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H1 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 SBK H2 H3 H4 CONECT SBK 2 CAA CAQ CONECT CAQ 3 SBK CAR H5 CONECT CAR 3 CAQ CBM H7 CONECT CBM 3 CAR OAE SBL CONECT OAE 1 CBM CONECT SBL 2 CBM CAV CONECT CAV 4 SBL CAT H9 H10 CONECT CAT 4 CAV NBC H11 H12 CONECT NBC 3 CAT CBN H13 CONECT CBN 3 NBC OAF CAW CONECT OAF 1 CBN CONECT CAW 4 CBN CAU H14 H15 CONECT CAU 4 CAW NBD H16 H17 CONECT NBD 3 CAU CBO H18 CONECT CBO 3 NBD OAG CBT CONECT OAG 1 CBO CONECT CBT 4 CBO OAL CBY H19 CONECT OAL 2 CBT H20 CONECT CBY 4 CBT CAB CAC CAZ CONECT CAB 4 CBY H21 H22 H23 CONECT CAC 4 CBY H24 H25 H26 CONECT CAZ 4 CBY OBG H27 H28 CONECT OBG 2 CAZ PCB CONECT PCB 4 OBG OAP OAJ OBJ CONECT OAP 1 PCB CONECT OAJ 2 PCB H29 CONECT OBJ 2 PCB PCA CONECT PCA 4 OBJ OAO OAI O5' CONECT OAO 1 PCA CONECT OAI 2 PCA H30 CONECT O5' 2 PCA C5' CONECT C5' 4 O5' C4' H31 H32 CONECT C4' 4 C5' O4' C3' H33 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H34 CONECT O3' 2 C3' PBZ CONECT PBZ 4 O3' OAM OAN OAH CONECT OAM 1 PBZ CONECT OAN 2 PBZ H35 CONECT OAH 2 PBZ H36 CONECT C2' 4 C3' O2' C1' H37 CONECT O2' 2 C2' H38 CONECT C1' 4 O4' C2' N9 H39 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H40 CONECT N6 3 C6 H41 H42 CONECT H1 1 C8 CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAQ CONECT H7 1 CAR CONECT H9 1 CAV CONECT H10 1 CAV CONECT H11 1 CAT CONECT H12 1 CAT CONECT H13 1 NBC CONECT H14 1 CAW CONECT H15 1 CAW CONECT H16 1 CAU CONECT H17 1 CAU CONECT H18 1 NBD CONECT H19 1 CBT CONECT H20 1 OAL CONECT H21 1 CAB CONECT H22 1 CAB CONECT H23 1 CAB CONECT H24 1 CAC CONECT H25 1 CAC CONECT H26 1 CAC CONECT H27 1 CAZ CONECT H28 1 CAZ CONECT H29 1 OAJ CONECT H30 1 OAI CONECT H31 1 C5' CONECT H32 1 C5' CONECT H33 1 C4' CONECT H34 1 C3' CONECT H35 1 OAN CONECT H36 1 OAH CONECT H37 1 C2' CONECT H38 1 O2' CONECT H39 1 C1' CONECT H40 1 C2 CONECT H41 1 N6 CONECT H42 1 N6 END HET 1GZ 94 HETNAM 1GZ methylthioacryloyl-CoA FORMUL 1GZ C25 H40 N7 O17 P3 S2 RESIDUE 1H1 22 CONECT O2 1 C3 CONECT C3 3 O2 O1 C4 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H1 H2 CONECT C1 4 C2 H3 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 O3 C6 H8 CONECT O3 2 C5 H9 CONECT C6 4 C5 C7 H10 H11 CONECT C7 2 C6 N CONECT N 1 C7 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 O3 CONECT H10 1 C6 CONECT H11 1 C6 END HET 1H1 22 HETNAM 1H1 ethyl (3R)-4-cyano-3-hydroxybutanoate FORMUL 1H1 C7 H11 N1 O3 RESIDUE 1H2 39 CONECT C4 3 C5 C3 H1 CONECT C14 3 C13 C15 H2 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H3 CONECT C11 3 C10 C12 H4 CONECT C7 3 C6 C8 O CONECT C8 3 C7 C3 H5 CONECT C9 4 C5 C10 O1 H6 CONECT C10 3 C11 C9 C15 CONECT C12 3 C11 C13 H7 CONECT C13 3 C14 C12 H8 CONECT C3 3 C4 C8 C2 CONECT O1 2 C9 H9 CONECT C15 3 C14 C10 H10 CONECT O 2 C7 H11 CONECT C2 3 C3 C16 C1 CONECT C16 3 C2 C17 O2 CONECT C17 4 C16 H12 H13 H14 CONECT O2 2 C16 N CONECT N 2 O2 C1 CONECT C1 3 C2 N C CONECT C 4 C1 H15 H16 H17 CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C6 CONECT H4 1 C11 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 O1 CONECT H10 1 C15 CONECT H11 1 O CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C END HET 1H2 39 HETNAM 1H2 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl) HETNAM 2 1H2 methyl]phenol FORMUL 1H2 C18 H17 N1 O3 RESIDUE 1H3 39 CONECT C4 3 C5 C3 H1 CONECT C14 3 C13 C15 H2 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H3 CONECT C11 3 C10 C12 H4 CONECT C7 3 C6 C8 O CONECT C8 3 C7 C3 H5 CONECT C9 4 C5 C10 O1 H6 CONECT C10 3 C11 C9 C15 CONECT C12 3 C11 C13 H7 CONECT C13 3 C14 C12 H8 CONECT C3 3 C4 C8 C2 CONECT O1 2 C9 H9 CONECT C15 3 C14 C10 H10 CONECT O 2 C7 H11 CONECT C2 3 C3 C16 C1 CONECT C16 3 C2 C17 O2 CONECT C17 4 C16 H12 H13 H14 CONECT O2 2 C16 N CONECT N 2 O2 C1 CONECT C1 3 C2 N C CONECT C 4 C1 H15 H16 H17 CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C6 CONECT H4 1 C11 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 O1 CONECT H10 1 C15 CONECT H11 1 O CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C END HET 1H3 39 HETNAM 1H3 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl) HETNAM 2 1H3 methyl]phenol FORMUL 1H3 C18 H17 N1 O3 RESIDUE 1H4 65 CONECT C14 4 C13 C15 H1 H2 CONECT C11 3 C12 N04 H3 CONECT C10 3 N03 N04 N05 CONECT C12 3 C11 C13 C09 CONECT C13 4 C14 C12 C15 H4 CONECT C01 4 C02 C04 H5 H6 CONECT C02 4 C01 C03 H7 H8 CONECT C03 4 C02 C04 H9 H10 CONECT C04 4 C01 C03 C05 H11 CONECT C05 3 C04 O01 N01 CONECT O01 1 C05 CONECT N01 3 C05 C06 H12 CONECT C06 4 N01 C07 H13 H14 CONECT C07 4 C06 C08 H15 H16 CONECT C08 4 C07 N02 H17 H18 CONECT N02 3 C08 C09 H19 CONECT C09 3 C12 N02 N03 CONECT N03 2 C10 C09 CONECT N04 2 C11 C10 CONECT C15 4 C14 C13 H20 H21 CONECT N05 3 C10 C16 H22 CONECT C16 3 N05 C17 C21 CONECT C17 3 C16 C18 H23 CONECT C18 3 C17 C19 N CONECT C19 3 C18 C20 H24 CONECT C20 3 C19 C21 H25 CONECT C21 3 C16 C20 H26 CONECT N 3 C18 C22 C CONECT C22 4 N C23 H27 H31 CONECT C23 4 C22 C24 H28 H32 CONECT C24 4 C23 C H29 H30 CONECT C 3 N C24 O CONECT O 1 C CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C11 CONECT H4 1 C13 CONECT H5 1 C01 CONECT H6 1 C01 CONECT H7 1 C02 CONECT H8 1 C02 CONECT H9 1 C03 CONECT H10 1 C03 CONECT H11 1 C04 CONECT H12 1 N01 CONECT H13 1 C06 CONECT H14 1 C06 CONECT H15 1 C07 CONECT H16 1 C07 CONECT H17 1 C08 CONECT H18 1 C08 CONECT H19 1 N02 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 N05 CONECT H23 1 C17 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 C22 CONECT H32 1 C23 END HET 1H4 65 HETNAM 1H4 N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl HETNAM 2 1H4 ]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxami HETNAM 3 1H4 de FORMUL 1H4 C25 H32 N6 O2 RESIDUE 1H5 42 CONECT C2 3 C3 C1 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 F7 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C1 H3 CONECT C8 4 C5 C9 C10 N14 CONECT C9 4 C8 F28 H4 H5 CONECT C10 4 C8 C11 F15 H6 CONECT C11 4 C10 O12 H7 H8 CONECT C13 3 N14 O12 N16 CONECT N14 2 C8 C13 CONECT C1 3 C2 C6 N17 CONECT F7 1 C4 CONECT O12 2 C11 C13 CONECT F15 1 C10 CONECT N16 3 C13 H9 H10 CONECT N17 3 C1 C18 H11 CONECT C18 3 N17 C19 O20 CONECT C19 3 C18 N21 C25 CONECT O20 1 C18 CONECT N21 2 C19 C22 CONECT C22 3 N21 C23 H12 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H13 CONECT C25 3 C19 C24 H14 CONECT C26 2 C23 N27 CONECT N27 1 C26 CONECT F28 1 C9 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 N16 CONECT H10 1 N16 CONECT H11 1 N17 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C25 END HET 1H5 42 HETNAM 1H5 N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dih HETNAM 2 1H5 ydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridin HETNAM 3 1H5 e-2-carboxamide FORMUL 1H5 C18 H14 F3 N5 O2 RESIDUE 1H6 42 CONECT C13 3 O12 N14 N16 CONECT C3 3 C2 C4 H1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 N17 CONECT C4 3 C3 C5 F7 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H3 CONECT C10 4 C8 C11 F15 H4 CONECT C9 4 C8 H5 H6 H7 CONECT C8 4 C5 C10 C9 N14 CONECT C11 4 C10 O12 H8 H9 CONECT F7 1 C4 CONECT O12 2 C13 C11 CONECT N14 2 C13 C8 CONECT F15 1 C10 CONECT N16 3 C13 H10 H11 CONECT N17 3 C1 C18 H12 CONECT C18 3 N17 C19 O20 CONECT C19 3 C18 N21 C25 CONECT O20 1 C18 CONECT N21 2 C19 C22 CONECT C22 3 N21 C23 H13 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H14 CONECT C25 3 C19 C24 H15 CONECT C26 2 C23 N27 CONECT N27 1 C26 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 C10 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 N16 CONECT H11 1 N16 CONECT H12 1 N17 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 C25 END HET 1H6 42 HETNAM 1H6 N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H- HETNAM 2 1H6 1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carb HETNAM 3 1H6 oxamide FORMUL 1H6 C18 H15 F2 N5 O2 RESIDUE 1H7 42 CONECT C2 3 C1 C3 H1 CONECT C4 3 C7 C3 N5 CONECT C6 3 C1 N5 H2 CONECT C7 3 C4 N8 O9 CONECT C10 2 C1 N11 CONECT C1 3 C2 C6 C10 CONECT C3 3 C2 C4 H3 CONECT N5 2 C4 C6 CONECT N8 3 C7 C12 H4 CONECT O9 1 C7 CONECT N11 1 C10 CONECT C12 3 N8 C13 C17 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C15 H6 CONECT C15 3 C14 C16 F27 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H7 CONECT C18 4 C16 C19 N23 C25 CONECT C19 4 C18 H8 H9 H10 CONECT C20 4 O21 C25 H11 H12 CONECT O21 2 C20 C22 CONECT C22 3 O21 N23 N24 CONECT N23 2 C18 C22 CONECT N24 3 C22 H13 H14 CONECT C25 4 C18 C20 F26 H15 CONECT F26 1 C25 CONECT F27 1 C15 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C3 CONECT H4 1 N8 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 N24 CONECT H14 1 N24 CONECT H15 1 C25 END HET 1H7 42 HETNAM 1H7 N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H- HETNAM 2 1H7 1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carb HETNAM 3 1H7 oxamide FORMUL 1H7 C18 H15 F2 N5 O2 RESIDUE 1H8 42 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C10 2 C1 N11 CONECT C14 3 C16 C12 H4 CONECT C15 3 C17 C13 H5 CONECT C16 3 C14 C17 N9 CONECT C17 3 C15 C16 H6 CONECT C19 4 C12 C20 N21 C22 CONECT C23 4 C22 O24 H7 H8 CONECT C25 3 N21 O24 N26 CONECT C7 3 C4 O8 N9 CONECT O8 1 C7 CONECT N9 3 C16 C7 H9 CONECT N11 1 C10 CONECT C12 3 C14 C19 C13 CONECT C13 3 C15 C12 F18 CONECT F18 1 C13 CONECT C20 4 C19 H10 H11 H12 CONECT N21 2 C19 C25 CONECT C22 4 C19 C23 H13 H14 CONECT O24 2 C23 C25 CONECT N26 3 C25 H15 H16 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C14 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 N9 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 N26 CONECT H16 1 N26 END HET 1H8 42 HETNAM 1H8 N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4 HETNAM 2 1H8 -yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide FORMUL 1H8 C18 H16 F1 N5 O2 RESIDUE 1HA 103 CONECT OAJ 2 CBT H1 CONECT CBT 3 OAJ CBW CBU CONECT CBW 3 CBT CAV CBV CONECT CAV 3 CBW CAR H2 CONECT CAR 3 CAV CAQ H3 CONECT CAQ 3 CAR CAU H4 CONECT CAU 3 CAQ CBV H5 CONECT CBV 3 CBW CAU CAW CONECT CAW 3 CBV CAT H6 CONECT CAT 3 CAW CBU H7 CONECT CBU 3 CBT CAT CBR CONECT CBR 3 CBU OAF SBO CONECT OAF 1 CBR CONECT SBO 2 CBR CBA CONECT CBA 4 SBO CAY H8 H9 CONECT CAY 4 CBA NBH H10 H11 CONECT NBH 3 CAY CBP H12 CONECT CBP 3 NBH OAD CBB CONECT OAD 1 CBP CONECT CBB 4 CBP CAZ H13 H14 CONECT CAZ 4 CBB NBI H15 H16 CONECT NBI 3 CAZ CBQ H17 CONECT CBQ 3 NBI OAE CBZ CONECT OAE 1 CBQ CONECT CBZ 4 CBQ OAK CCF H18 CONECT OAK 2 CBZ H19 CONECT CCF 4 CBZ CAA CAB CBD CONECT CAA 4 CCF H20 H21 H22 CONECT CAB 4 CCF H23 H24 H25 CONECT CBD 4 CCF OBK H26 H27 CONECT OBK 2 CBD PCI CONECT PCI 4 OBK OAP OAI OBN CONECT OAP 2 PCI H28 CONECT OAI 1 PCI CONECT OBN 2 PCI PCH CONECT PCH 4 OBN OAO OAH O5' CONECT OAO 1 PCH CONECT OAH 2 PCH H29 CONECT O5' 2 PCH C5' CONECT C5' 4 O5' C4' H30 H31 CONECT C4' 4 C5' O4' C3' H32 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H33 CONECT O3' 2 C3' PCG CONECT PCG 4 O3' OAM OAN OAG CONECT OAM 1 PCG CONECT OAN 2 PCG H34 CONECT OAG 2 PCG H35 CONECT C2' 4 C3' O2' C1' H36 CONECT O2' 2 C2' H37 CONECT C1' 4 O4' C2' N9 H38 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H39 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H40 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H41 H42 CONECT H1 1 OAJ CONECT H2 1 CAV CONECT H3 1 CAR CONECT H4 1 CAQ CONECT H5 1 CAU CONECT H6 1 CAW CONECT H7 1 CAT CONECT H8 1 CBA CONECT H9 1 CBA CONECT H10 1 CAY CONECT H11 1 CAY CONECT H12 1 NBH CONECT H13 1 CBB CONECT H14 1 CBB CONECT H15 1 CAZ CONECT H16 1 CAZ CONECT H17 1 NBI CONECT H18 1 CBZ CONECT H19 1 OAK CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAB CONECT H24 1 CAB CONECT H25 1 CAB CONECT H26 1 CBD CONECT H27 1 CBD CONECT H28 1 OAP CONECT H29 1 OAH CONECT H30 1 C5' CONECT H31 1 C5' CONECT H32 1 C4' CONECT H33 1 C3' CONECT H34 1 OAN CONECT H35 1 OAG CONECT H36 1 C2' CONECT H37 1 O2' CONECT H38 1 C1' CONECT H39 1 C8 CONECT H40 1 C2 CONECT H41 1 N6 CONECT H42 1 N6 END HET 1HA 103 HETNAM 1HA 1-hydroxy-2-naphthoyl-CoA FORMUL 1HA C32 H42 N7 O18 P3 S1 RESIDUE 1HB 27 CONECT C 4 CA O H16 H17 CONECT CD 3 CG OE1 NE2 CONECT CG 4 CD CB H1 H2 CONECT N 3 CA H3 H4 CONECT OE1 1 CD CONECT NE2 3 CD CH1 CH2 CONECT CH1 4 NE2 H6 H7 H8 CONECT CH2 4 NE2 H9 H10 H11 CONECT CA 4 C N CB H12 CONECT CB 4 CG CA H13 H14 CONECT O 2 C H15 CONECT H1 1 CG CONECT H2 1 CG CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CH1 CONECT H7 1 CH1 CONECT H8 1 CH1 CONECT H9 1 CH2 CONECT H10 1 CH2 CONECT H11 1 CH2 CONECT H12 1 CA CONECT H13 1 CB CONECT H14 1 CB CONECT H15 1 O CONECT H16 1 C CONECT H17 1 C END HET 1HB 27 HETSYN 1HB N,N-dimethyl-L-glutamine aldehyde, bound form HETNAM 1HB (4S)-4-amino-5-hydroxy-N,N-dimethylpentanamide FORMUL 1HB C7 H16 N2 O2 RESIDUE 1HC 10 CONECT C3 3 C2 H1 H2 CONECT C2 3 C3 C1 H3 CONECT C1 3 C2 O N CONECT O 1 C1 CONECT N 3 C1 H4 H5 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 N CONECT H5 1 N END HET 1HC 10 HETNAM 1HC prop-2-enamide FORMUL 1HC C3 H5 N1 O1 RESIDUE 1HD 21 CONECT C 4 CA O1 H12 H13 CONECT CD 3 OE1 C1 N1 CONECT N 3 CA H1 H2 CONECT OE1 1 CD CONECT CA 4 C N CB H4 CONECT CB 4 CA N1 H5 H6 CONECT C1 4 CD H7 H8 H9 CONECT N1 3 CD CB H10 CONECT O1 2 C H11 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 N1 CONECT H11 1 O1 CONECT H12 1 C CONECT H13 1 C END HET 1HD 21 HETNAM 1HD N-[(2S)-2-amino-3-hydroxypropyl]acetamide FORMUL 1HD C5 H12 N2 O2 RESIDUE 1HE 96 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H1 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT NBC 3 CBN CAT H2 CONECT CBN 3 NBC OAF CAW CONECT OAF 1 CBN CONECT CAW 4 CBN CAU H3 H4 CONECT CAU 4 CAW NBD H5 H6 CONECT NBD 3 CAU CBO H7 CONECT CBO 3 NBD OAG CBT CONECT OAG 1 CBO CONECT CBT 4 CBO OAL CBY H8 CONECT OAL 2 CBT H9 CONECT CBY 4 CBT CAB CAC CAZ CONECT CAB 4 CBY H10 H11 H12 CONECT CAC 4 CBY H13 H14 H15 CONECT CAZ 4 CBY OBG H16 H17 CONECT OBG 2 CAZ PCB CONECT PCB 4 OBG OAP OAJ OBJ CONECT OAP 2 PCB H18 CONECT OAJ 1 PCB CONECT OBJ 2 PCB PCA CONECT PCA 4 OBJ OAO OAI O5' CONECT OAO 2 PCA H19 CONECT OAI 1 PCA CONECT O5' 2 PCA C5' CONECT C5' 4 O5' C4' H20 H21 CONECT C4' 4 C5' O4' C3' H22 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H23 CONECT O3' 2 C3' PBZ CONECT PBZ 4 O3' OAM OAN OAH CONECT OAM 2 PBZ H24 CONECT OAN 1 PBZ CONECT OAH 2 PBZ H25 CONECT C2' 4 C3' O2' C1' H26 CONECT O2' 2 C2' H27 CONECT C1' 4 O4' C2' N9 H28 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H29 CONECT N6 3 C6 H30 H31 CONECT CAA 4 SBK H32 H33 H34 CONECT SBK 2 CAA CAQ CONECT CAQ 4 SBK CAR H35 H36 CONECT CAR 4 CAQ CBM H37 H38 CONECT CBM 3 CAR OAE SBL CONECT OAE 1 CBM CONECT SBL 2 CBM CAV CONECT CAV 4 SBL CAT H39 H40 CONECT CAT 4 NBC CAV H41 H42 CONECT H1 1 C8 CONECT H2 1 NBC CONECT H3 1 CAW CONECT H4 1 CAW CONECT H5 1 CAU CONECT H6 1 CAU CONECT H7 1 NBD CONECT H8 1 CBT CONECT H9 1 OAL CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAZ CONECT H17 1 CAZ CONECT H18 1 OAP CONECT H19 1 OAO CONECT H20 1 C5' CONECT H21 1 C5' CONECT H22 1 C4' CONECT H23 1 C3' CONECT H24 1 OAM CONECT H25 1 OAH CONECT H26 1 C2' CONECT H27 1 O2' CONECT H28 1 C1' CONECT H29 1 C2 CONECT H30 1 N6 CONECT H31 1 N6 CONECT H32 1 CAA CONECT H33 1 CAA CONECT H34 1 CAA CONECT H35 1 CAQ CONECT H36 1 CAQ CONECT H37 1 CAR CONECT H38 1 CAR CONECT H39 1 CAV CONECT H40 1 CAV CONECT H41 1 CAT CONECT H42 1 CAT END HET 1HE 96 HETNAM 1HE 3-methylmercaptopropionate-CoA (MMPA-CoA) FORMUL 1HE C25 H42 N7 O17 P3 S2 RESIDUE 1HF 38 CONECT C9 3 C10 S C12 CONECT C10 3 C9 C11 H9 CONECT C13 3 O2 C14 H12 CONECT C6 3 C5 N C8 CONECT C4 3 C3 C5 H4 CONECT C3 3 C4 C2 S1 CONECT N1 2 N C7 CONECT C2 3 C3 C1 H6 CONECT C 3 C1 C5 N2 CONECT C1 3 C2 C H7 CONECT C5 3 C6 C4 C CONECT N 2 C6 N1 CONECT C7 3 N1 S N3 CONECT C8 3 C6 O N2 CONECT O 1 C8 CONECT N2 3 C C8 H1 CONECT S 2 C9 C7 CONECT C11 3 C10 O2 C15 CONECT C12 3 C9 O1 N3 CONECT O1 1 C12 CONECT N3 3 C7 C12 H8 CONECT O2 2 C13 C11 CONECT C14 3 C13 C15 H11 CONECT C15 3 C11 C14 H10 CONECT S1 4 C3 O3 O4 O5 CONECT O3 1 S1 CONECT O4 2 S1 H2 CONECT O5 1 S1 CONECT H9 1 C10 CONECT H12 1 C13 CONECT H4 1 C4 CONECT H6 1 C2 CONECT H7 1 C1 CONECT H1 1 N2 CONECT H8 1 N3 CONECT H11 1 C14 CONECT H10 1 C15 CONECT H2 1 O4 END HET 1HF 38 HETNAM 1HF (3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3- HETNAM 2 1HF thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydr HETNAM 3 1HF o-1H-indole-5-sulfonic acid FORMUL 1HF C16 H10 N4 O6 S2 RESIDUE 1HG 45 CONECT C1 4 C2 O3 C27 H1 CONECT C2 4 C1 C6 F31 H2 CONECT O3 2 C1 C4 CONECT C4 3 O3 N5 N14 CONECT N5 2 C4 C6 CONECT C6 4 C2 N5 C7 C15 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C7 C11 F13 CONECT F13 1 C12 CONECT N14 3 C4 H6 H7 CONECT C15 4 C6 H8 H9 H10 CONECT N16 3 C9 C17 H11 CONECT C17 3 N16 C18 O19 CONECT C18 3 C17 N20 C24 CONECT O19 1 C17 CONECT N20 2 C18 C21 CONECT C21 3 N20 C22 H12 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H13 CONECT C24 3 C18 C23 H14 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT C27 4 C1 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 N14 CONECT H7 1 N14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 N16 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C24 END HET 1HG 45 HETNAM 1HG N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoro HETNAM 2 1HG methyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl} HETNAM 3 1HG -5-cyanopyridine-2-carboxamide FORMUL 1HG C19 H14 F5 N5 O2 RESIDUE 1HH 45 CONECT C8 3 C9 C7 H1 CONECT C3 4 C2 O4 C31 H2 CONECT C5 3 O4 N6 N19 CONECT C9 3 C8 C10 H3 CONECT C11 3 C14 C7 H4 CONECT C14 3 C11 C10 C1 CONECT C7 3 C8 C11 N20 CONECT C2 4 C3 C1 F18 H5 CONECT C21 3 C22 N20 O23 CONECT C22 3 C21 C24 N28 CONECT C12 4 C1 H6 H7 H8 CONECT C10 3 C9 C14 F13 CONECT C1 4 C14 C2 C12 N6 CONECT O4 2 C3 C5 CONECT N6 2 C5 C1 CONECT F13 1 C10 CONECT F15 1 C31 CONECT F16 1 C31 CONECT F17 1 C31 CONECT F18 1 C2 CONECT N19 3 C5 H9 H10 CONECT N20 3 C7 C21 H11 CONECT O23 1 C21 CONECT C24 3 C22 C25 H12 CONECT C25 3 C24 C26 H13 CONECT C26 3 C25 C27 C29 CONECT C27 3 C26 N28 H14 CONECT N28 2 C22 C27 CONECT C29 2 C26 N30 CONECT N30 1 C29 CONECT C31 4 C3 F15 F16 F17 CONECT H1 1 C8 CONECT H2 1 C3 CONECT H3 1 C9 CONECT H4 1 C11 CONECT H5 1 C2 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 N19 CONECT H10 1 N19 CONECT H11 1 N20 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C27 END HET 1HH 45 HETNAM 1HH N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoro HETNAM 2 1HH methyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl} HETNAM 3 1HH -5-cyanopyridine-2-carboxamide FORMUL 1HH C19 H14 F5 N5 O2 RESIDUE 1HJ 45 CONECT C1 4 C2 O3 C27 H1 CONECT C2 4 C1 C6 H2 H3 CONECT O3 2 C1 C4 CONECT C4 3 O3 N5 N14 CONECT N5 2 C4 C6 CONECT C6 4 C2 N5 C7 C15 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C7 C11 F13 CONECT F13 1 C12 CONECT N14 3 C4 H7 H8 CONECT C15 4 C6 H9 H10 H11 CONECT N16 3 C9 C17 H12 CONECT C17 3 N16 C18 O19 CONECT C18 3 C17 N20 C24 CONECT O19 1 C17 CONECT N20 2 C18 C21 CONECT C21 3 N20 C22 H13 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H14 CONECT C24 3 C18 C23 H15 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT C27 4 C1 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 N14 CONECT H8 1 N14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 N16 CONECT H13 1 C21 CONECT H14 1 C23 CONECT H15 1 C24 END HET 1HJ 45 HETNAM 1HJ N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6- HETNAM 2 1HJ dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyri HETNAM 3 1HJ dine-2-carboxamide FORMUL 1HJ C19 H15 F4 N5 O2 RESIDUE 1HK 41 CONECT O1 2 C1 H2 CONECT C1 3 O1 C18 C2 CONECT C18 3 C1 O2 C17 CONECT O2 2 C18 C19 CONECT C19 4 O2 H192 H191 H193 CONECT C17 3 C18 C4 H13 CONECT C4 3 C17 C3 C5 CONECT C3 3 C4 C2 H4 CONECT C2 3 C1 C3 H3 CONECT C5 4 C4 C6 H5 H14 CONECT C6 4 C5 C7 H6 H15 CONECT C7 3 C6 C9 N1 CONECT C9 3 C7 C10 C8 CONECT C10 4 C9 C11 H7 H8 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C8 C15 CONECT C8 3 C9 C16 N2 CONECT N2 2 C8 N1 CONECT N1 3 C7 N2 H1 CONECT C15 3 C16 C14 H12 CONECT C14 3 C15 C13 H11 CONECT C13 3 C14 C12 H10 CONECT C12 3 C11 C13 H9 CONECT H2 1 O1 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H193 1 C19 CONECT H13 1 C17 CONECT H4 1 C3 CONECT H3 1 C2 CONECT H5 1 C5 CONECT H14 1 C5 CONECT H6 1 C6 CONECT H15 1 C6 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H1 1 N1 CONECT H12 1 C15 CONECT H11 1 C14 CONECT H10 1 C13 CONECT H9 1 C12 END HET 1HK 41 HETNAM 1HK 4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-2-met HETNAM 2 1HK hoxyphenol FORMUL 1HK C19 H18 N2 O2 RESIDUE 1HL 45 CONECT C1 4 C2 O3 C27 H1 CONECT C2 4 C1 C6 H2 H3 CONECT O3 2 C1 C4 CONECT C4 3 O3 N5 N14 CONECT N5 2 C4 C6 CONECT C6 4 C2 N5 C7 C15 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C7 C11 F13 CONECT F13 1 C12 CONECT N14 3 C4 H7 H8 CONECT C15 4 C6 H9 H10 H11 CONECT N16 3 C9 C17 H12 CONECT C17 3 N16 C18 O19 CONECT C18 3 C17 N20 C24 CONECT O19 1 C17 CONECT N20 2 C18 C21 CONECT C21 3 N20 C22 H13 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H14 CONECT C24 3 C18 C23 H15 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT C27 4 C1 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 N14 CONECT H8 1 N14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 N16 CONECT H13 1 C21 CONECT H14 1 C23 CONECT H15 1 C24 END HET 1HL 45 HETNAM 1HL N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6- HETNAM 2 1HL dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyri HETNAM 3 1HL dine-2-carboxamide FORMUL 1HL C19 H15 F4 N5 O2 RESIDUE 1HM 45 CONECT C1 4 C2 O3 C27 H1 CONECT C2 4 C1 C6 H2 H3 CONECT C4 3 O3 N5 N14 CONECT C6 4 C2 C15 N5 C7 CONECT C12 3 C7 C11 F13 CONECT C15 4 C6 F31 H4 H5 CONECT C17 3 C18 N16 O19 CONECT C18 3 C17 N20 C24 CONECT O3 2 C1 C4 CONECT N5 2 C4 C6 CONECT C7 3 C6 C12 C8 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H7 CONECT C11 3 C12 C10 H8 CONECT F13 1 C12 CONECT N14 3 C4 H9 H10 CONECT N16 3 C17 C9 H11 CONECT O19 1 C17 CONECT N20 2 C18 C21 CONECT C21 3 N20 C22 H12 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H13 CONECT C24 3 C18 C23 H14 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT C27 4 C1 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 N14 CONECT H10 1 N14 CONECT H11 1 N16 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C24 END HET 1HM 45 HETNAM 1HM N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluorometh HETNAM 2 1HM yl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-c HETNAM 3 1HM yanopyridine-2-carboxamide FORMUL 1HM C19 H14 F5 N5 O2 RESIDUE 1HN 22 CONECT C1 3 O1 C2 C8A CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C9 CONECT O2 1 C9 CONECT C3 3 C2 C4 H3 CONECT O3 2 C9 HO3 CONECT C4 3 C3 C4A H4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C9 3 C2 O2 O3 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 C1 C8 C4A CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET 1HN 22 HETNAM 1HN 1-hydroxynaphthalene-2-carboxylic acid FORMUL 1HN C11 H8 O3 RESIDUE 1HO 42 CONECT C27 3 C26 C21 H1 CONECT C28 2 C25 N29 CONECT C26 3 C27 C25 H2 CONECT O22 1 C20 CONECT C20 3 O22 N19 C21 CONECT N19 3 C20 C14 H3 CONECT C15 3 C16 C14 H4 CONECT C16 3 C15 C17 H5 CONECT C17 3 C16 C8 F18 CONECT C1 3 N2 O6 N7 CONECT C3 4 C8 C4 C9 N2 CONECT C8 3 C17 C3 C13 CONECT C4 4 C3 C5 F11 F12 CONECT C5 4 C4 O6 H6 H7 CONECT C9 4 C3 F10 H8 H9 CONECT N2 2 C1 C3 CONECT O6 2 C1 C5 CONECT N7 3 C1 H10 H11 CONECT F10 1 C9 CONECT F11 1 C4 CONECT F12 1 C4 CONECT C13 3 C8 C14 H12 CONECT C14 3 N19 C15 C13 CONECT F18 1 C17 CONECT C21 3 C27 C20 N23 CONECT N23 2 C21 C24 CONECT C24 3 N23 C25 H13 CONECT C25 3 C28 C26 C24 CONECT N29 1 C28 CONECT H1 1 C27 CONECT H2 1 C26 CONECT H3 1 N19 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 N7 CONECT H11 1 N7 CONECT H12 1 C13 CONECT H13 1 C24 END HET 1HO 42 HETNAM 1HO N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-di HETNAM 2 1HO hydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridi HETNAM 3 1HO ne-2-carboxamide FORMUL 1HO C18 H13 F4 N5 O2 RESIDUE 1HP 30 CONECT CAI 3 CAQ CAO HAI CONECT CAQ 3 CAI NAR CAP CONECT NAR 3 CAQ CAA CAM CONECT CAA 4 NAR HAA1 HAA2 HAA3 CONECT CAM 3 NAR NAB NAK CONECT NAB 3 CAM HAB1 HAB2 CONECT NAK 2 CAM CAP CONECT CAP 3 CAQ NAK NAJ CONECT NAJ 2 CAP CAH CONECT CAH 3 NAJ CAO HAH CONECT CAO 3 CAI CAH CAN CONECT CAN 3 CAO CAF CAG CONECT CAF 3 CAN CAD HAF CONECT CAD 3 CAF CAL HAD CONECT CAL 3 CAD OAC CAE CONECT OAC 2 CAL HOAC CONECT CAE 3 CAL CAG HAE CONECT CAG 3 CAN CAE HAG CONECT HAI 1 CAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAG 1 CAG END HET 1HP 30 HETNAM 1HP 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)pheno HETNAM 2 1HP l FORMUL 1HP C13 H12 N4 O1 RESIDUE 1HQ 42 CONECT C2 3 C3 C1 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 N5 C7 CONECT N5 2 C4 C6 CONECT C6 3 N5 C1 H3 CONECT N9 3 C7 C12 H4 CONECT C15 3 C14 C16 F18 CONECT C1 3 C2 C6 C10 CONECT C7 3 C4 N9 O8 CONECT O8 1 C7 CONECT C10 2 C1 N11 CONECT N11 1 C10 CONECT C12 3 N9 C13 C17 CONECT C13 3 C12 C14 H5 CONECT C14 3 C15 C13 H6 CONECT C16 3 C15 C17 C19 CONECT C17 3 C12 C16 H7 CONECT F18 1 C15 CONECT C19 4 C16 C20 N24 C25 CONECT C20 4 C19 C21 H8 H9 CONECT C21 4 C20 O22 H10 H11 CONECT O22 2 C21 C23 CONECT C23 3 O22 N24 N28 CONECT N24 2 C19 C23 CONECT C25 4 C19 F26 F27 H12 CONECT F26 1 C25 CONECT F27 1 C25 CONECT N28 3 C23 H13 H14 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 N9 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C17 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C25 CONECT H13 1 N28 CONECT H14 1 N28 END HET 1HQ 42 HETNAM 1HQ N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1, HETNAM 2 1HQ 3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carbox HETNAM 3 1HQ amide FORMUL 1HQ C18 H14 F3 N5 O2 RESIDUE 1HR 24 CONECT OAA 2 CAJ H1 CONECT CAJ 3 OAA OAC CAO CONECT OAC 1 CAJ CONECT CAO 4 CAJ CAI CAP H2 CONECT CAI 4 CAO CAP H3 H4 CONECT CAP 4 CAO CAI CAK H5 CONECT CAK 3 CAP OAB CAN CONECT OAB 1 CAK CONECT CAN 3 CAK CAH CAG CONECT CAH 3 CAN CAM H6 CONECT CAM 3 CAH CL2 CAL CONECT CL2 1 CAM CONECT CAL 3 CAM CLA CAF CONECT CLA 1 CAL CONECT CAF 3 CAL CAG H7 CONECT CAG 3 CAN CAF H8 CONECT H1 1 OAA CONECT H2 1 CAO CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 CAP CONECT H6 1 CAH CONECT H7 1 CAF CONECT H8 1 CAG END HET 1HR 24 HETNAM 1HR (1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic a HETNAM 2 1HR cid FORMUL 1HR C11 H8 Cl2 O3 RESIDUE 1HS 23 CONECT CAK 4 CAJ H1 H2 H3 CONECT CAJ 4 CAK OAC CAI H4 CONECT OAC 2 CAJ H5 CONECT CAI 4 CAJ SAH H6 H7 CONECT SAH 2 CAI CAG CONECT CAG 4 SAH CAF H8 H9 CONECT CAF 4 CAG SAE H10 H11 CONECT SAE 4 CAF OAD OAL OAB CONECT OAD 1 SAE CONECT OAL 1 SAE CONECT OAB 2 SAE H12 CONECT H1 1 CAK CONECT H2 1 CAK CONECT H3 1 CAK CONECT H4 1 CAJ CONECT H5 1 OAC CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAG CONECT H9 1 CAG CONECT H10 1 CAF CONECT H11 1 CAF CONECT H12 1 OAB END HET 1HS 23 HETNAM 1HS 2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid FORMUL 1HS C5 H12 O4 S2 RESIDUE 1HT 107 CONECT CAB 4 CAR H1 H2 H3 CONECT CAR 4 CAB CAU H4 H5 CONECT CAU 4 CAR CAV H6 H63 CONECT CAV 4 CAU CAW H7 H64 CONECT CAW 4 CAV CAX H8 H9 CONECT CAX 4 CAW CBA H10 H11 CONECT CBA 4 CAX CBL H12 H13 CONECT CBL 3 CBA OAL OBD CONECT OAL 1 CBL CONECT OBD 2 CBL CBT CONECT CBT 4 OBD CBV CBS H14 CONECT CBV 4 CBT CBX CBQ H15 CONECT CBX 4 CBV OBG CAI CBB CONECT OBG 2 CBX CBI CONECT CBI 3 OBG OAJ CAE CONECT OAJ 1 CBI CONECT CAE 4 CBI H16 H17 H18 CONECT CAI 4 CBX H19 H20 H21 CONECT CBB 4 CBX CBR H22 H23 CONECT CBR 4 CBB OBC CBY H24 CONECT OBC 2 CBR CBK CONECT CBK 3 OBC OAK CAY CONECT OAK 1 CBK CONECT CAY 4 CBK CAS H27 H28 CONECT CAS 4 CAY CAC H29 H30 CONECT CAC 4 CAS H31 H32 H33 CONECT CBY 4 CBR OBH CBW CBU CONECT OBH 2 CBY CBM CONECT CBM 3 OBH OAM CAZ CONECT OAM 1 CBM CONECT CAZ 4 CBM CAT H36 H25 CONECT CAT 4 CAZ CAD H37 H26 CONECT CAD 4 CAT H38 H39 H40 CONECT CBW 4 CBY CAH OAP CBP CONECT CAH 4 CBW H41 H42 H43 CONECT OAP 2 CBW H44 CONECT CBP 3 CBW OAO OBF CONECT OAO 1 CBP CONECT OBF 2 CBP CBU CONECT CBU 4 CBY OBF CBQ H47 CONECT CBQ 3 CBV CBU CBN CONECT CBN 3 CBQ CAG CBS CONECT CAG 4 CBN H50 H51 H52 CONECT CBS 4 CBT CBN OBE H53 CONECT OBE 2 CBS CBO CONECT CBO 3 OBE OAN CBJ CONECT OAN 1 CBO CONECT CBJ 3 CBO CAF CAQ CONECT CAF 4 CBJ H55 H56 H57 CONECT CAQ 3 CBJ CAA H58 CONECT CAA 4 CAQ H60 H61 H62 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAR CONECT H5 1 CAR CONECT H6 1 CAU CONECT H7 1 CAV CONECT H8 1 CAW CONECT H9 1 CAW CONECT H10 1 CAX CONECT H11 1 CAX CONECT H12 1 CBA CONECT H13 1 CBA CONECT H14 1 CBT CONECT H15 1 CBV CONECT H16 1 CAE CONECT H17 1 CAE CONECT H18 1 CAE CONECT H19 1 CAI CONECT H20 1 CAI CONECT H21 1 CAI CONECT H22 1 CBB CONECT H23 1 CBB CONECT H24 1 CBR CONECT H27 1 CAY CONECT H28 1 CAY CONECT H29 1 CAS CONECT H30 1 CAS CONECT H31 1 CAC CONECT H32 1 CAC CONECT H33 1 CAC CONECT H36 1 CAZ CONECT H37 1 CAT CONECT H38 1 CAD CONECT H39 1 CAD CONECT H40 1 CAD CONECT H41 1 CAH CONECT H42 1 CAH CONECT H43 1 CAH CONECT H44 1 OAP CONECT H47 1 CBU CONECT H50 1 CAG CONECT H51 1 CAG CONECT H52 1 CAG CONECT H53 1 CBS CONECT H55 1 CAF CONECT H56 1 CAF CONECT H57 1 CAF CONECT H58 1 CAQ CONECT H60 1 CAA CONECT H61 1 CAA CONECT H62 1 CAA CONECT H63 1 CAU CONECT H64 1 CAV CONECT H25 1 CAZ CONECT H26 1 CAT END HET 1HT 107 HETNAM 1HT (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(but HETNAM 2 1HT anoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbu HETNAM 3 1HT t-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroaz HETNAM 4 1HT uleno[4,5-b]furan-7-yl octanoate FORMUL 1HT C38 H56 O13 RESIDUE 1HU 27 CONECT CAA 4 NAI H1 H2 H3 CONECT NAI 3 CAA CAG H4 CONECT CAG 4 NAI CAH H6 H7 CONECT CAH 4 CAG CAK H8 H9 CONECT CAK 3 CAH CAM CAF CONECT CAM 3 CAK CAE CAL CONECT CAE 3 CAM CAC H10 CONECT CAC 3 CAE CAB H11 CONECT CAB 3 CAC CAD H12 CONECT CAD 3 CAB CAL H13 CONECT CAL 3 CAM CAD NAJ CONECT NAJ 3 CAL CAF H14 CONECT CAF 3 CAK NAJ H15 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 NAI CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAH CONECT H10 1 CAE CONECT H11 1 CAC CONECT H12 1 CAB CONECT H13 1 CAD CONECT H14 1 NAJ CONECT H15 1 CAF END HET 1HU 27 HETNAM 1HU 2-(1H-indol-3-yl)-N-methylethanamine FORMUL 1HU C11 H14 N2 RESIDUE 1HV 57 CONECT C11 3 C8 C9 H1 CONECT C12 3 C7 C10 H2 CONECT C13 3 C16 C5 H3 CONECT C14 3 C15 C16 C23 CONECT C15 3 C14 C17 H4 CONECT C16 3 C13 C14 H5 CONECT C17 3 C15 C5 H6 CONECT C18 3 C21 C6 H7 CONECT C19 3 C20 C21 C26 CONECT C20 3 C19 C22 H8 CONECT C21 3 C18 C19 H9 CONECT C22 3 C20 C6 H10 CONECT C23 3 C14 N24 O25 CONECT C26 3 C19 O27 N28 CONECT C29 4 C30 N24 H11 H12 CONECT C30 4 C29 C31 H13 H14 CONECT N1 3 C31 H15 H16 CONECT N2 2 N3 C4 CONECT N3 3 N2 C6 C7 CONECT C4 3 N2 C5 C8 CONECT C5 3 C13 C17 C4 CONECT C6 3 C18 C22 N3 CONECT C7 3 C12 N3 C8 CONECT C8 3 C11 C4 C7 CONECT C9 3 C11 C10 H18 CONECT C10 3 C12 C9 H19 CONECT N24 3 C23 C29 H20 CONECT O25 1 C23 CONECT O27 1 C26 CONECT N28 3 C26 C32 H21 CONECT C31 4 C30 N1 H22 H23 CONECT C32 4 N28 H24 H25 H26 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H13 1 C30 CONECT H14 1 C30 CONECT H15 1 N1 CONECT H16 1 N1 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 N24 CONECT H21 1 N28 CONECT H22 1 C31 CONECT H23 1 C31 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C32 END HET 1HV 57 HETNAM 1HV 4-(3-{4-[(3-aminopropyl)carbamoyl]phenyl}-1H-indazol-1- HETNAM 2 1HV yl)-N-methylbenzamide FORMUL 1HV C25 H25 N5 O2 RESIDUE 1HW 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 O24 CONECT C10 3 C3 C9 N13 CONECT C11 4 C9 C14 N12 H4 CONECT C6 3 C1 C5 H5 CONECT C7 4 C2 C8 H6 H7 CONECT C9 4 C10 C11 C8 H8 CONECT F31 1 C28 CONECT C28 4 F31 F29 F30 O27 CONECT F29 1 C28 CONECT F30 1 C28 CONECT O27 2 C28 C17 CONECT C17 3 O27 C16 C18 CONECT C16 3 C17 F26 C15 CONECT F26 1 C16 CONECT C15 3 C16 C14 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C14 H11 CONECT C14 3 C11 C15 C19 CONECT C8 4 C7 C9 H12 H13 CONECT N12 3 C11 C20 N13 CONECT C20 3 N12 O23 C21 CONECT O23 1 C20 CONECT C21 4 C20 O22 H14 H15 CONECT O22 2 C21 H16 CONECT N13 2 C10 N12 CONECT O24 2 C5 C25 CONECT C25 4 O24 H18 H19 H20 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H4 1 C11 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 O22 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C25 END HET 1HW 49 HETNAM 1HW 1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-m HETNAM 2 1HW ethoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-h HETNAM 3 1HW ydroxyethanone FORMUL 1HW C21 H18 F4 N2 O4 RESIDUE 1HX 34 CONECT C4 3 C3 C5 C7 CONECT C6 3 C1 C5 H1 CONECT C1 3 C6 C2 H2 CONECT C3 3 C4 C2 F20 CONECT C2 3 C1 C3 H3 CONECT C5 3 C4 C6 CL2 CONECT C7 4 C4 C10 N8 H4 CONECT C9 3 N8 O11 C12 CONECT CL2 1 C5 CONECT F20 1 C3 CONECT C10 4 C7 H5 H6 H7 CONECT N8 3 C7 C9 H8 CONECT O11 1 C9 CONECT C12 3 C9 C16 N13 CONECT C16 3 C12 C15 H9 CONECT C15 3 C16 C14 H10 CONECT C14 3 C15 C18 N13 CONECT C18 2 C14 N19 CONECT N19 1 C18 CONECT N13 3 C12 C14 C17 CONECT C17 4 N13 H11 H12 H13 CONECT H1 1 C6 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C7 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 N8 CONECT H9 1 C16 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 END HET 1HX 34 HETNAM 1HX N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-met HETNAM 2 1HX hyl-1H-pyrrole-2-carboxamide FORMUL 1HX C15 H13 Cl1 F1 N3 O1 RESIDUE 1HZ 54 CONECT O1P 1 S CONECT S 4 O1P O2P C22 N5' CONECT O2P 1 S CONECT C22 4 S C21 H1 H2 CONECT C21 4 C22 C19 H3 H4 CONECT C19 3 C21 C18 C14 CONECT C18 3 C19 C17 H5 CONECT C17 3 C18 C16 H6 CONECT C16 3 C17 C15 H7 CONECT C15 3 C16 O15 C14 CONECT O15 2 C15 H8 CONECT C14 3 C19 C15 O14 CONECT O14 2 C14 H9 CONECT N5' 3 S C5' H10 CONECT C5' 4 N5' C4' H11 H12 CONECT C4' 4 C5' O4' C3' H13 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H14 CONECT C2' 4 C1' O2' C3' H15 CONECT O2' 2 C2' H16 CONECT C3' 4 C4' C2' O3' H17 CONECT O3' 2 C3' H18 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H19 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H20 H21 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H5 1 C18 CONECT H6 1 C17 CONECT H7 1 C16 CONECT H8 1 O15 CONECT H9 1 O14 CONECT H10 1 N5' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H13 1 C4' CONECT H14 1 C1' CONECT H15 1 C2' CONECT H16 1 O2' CONECT H17 1 C3' CONECT H18 1 O3' CONECT H19 1 C8 CONECT H20 1 N6 CONECT H21 1 N6 CONECT H22 1 C2 END HET 1HZ 54 HETNAM 1HZ 5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}am HETNAM 2 1HZ ino)adenosine FORMUL 1HZ C18 H22 N6 O7 S1 RESIDUE 1IG 55 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 S1 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT S1 2 C9 C14 CONECT C14 4 S1 C15 C21 C20 CONECT C15 3 C14 N5 O4 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 N6 H171 H172 CONECT N6 3 C17 C13 HN6 CONECT C13 3 N6 C19 O1 CONECT C19 4 C13 H191 H192 H193 CONECT C21 4 C14 H211 H212 H213 CONECT C20 4 C14 H201 H202 H203 CONECT O4 1 C15 CONECT O1 1 C13 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN6 1 N6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET 1IG 55 HETNAM 1IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHY HETNAM 2 1IG L-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACET HETNAM 3 1IG AMIDE FORMUL 1IG C20 H26 N6 O2 S1 RESIDUE 1IN 96 CONECT C1 4 C2 N1 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O4 2 C23 HO4 CONECT O5 1 C31 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C9 N3 H81 H82 CONECT C9 4 C8 N1 H91 H92 CONECT C10 4 C11 N3 H101 H102 CONECT C11 4 C10 C12 O2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT C22 4 C30 N4 C23 H22 CONECT C24 4 C23 C25 H241 H242 CONECT C27 4 C26 C28 H271 H272 CONECT C30 4 C22 C25 C29 H30 CONECT C31 3 O5 N1 C26 CONECT C32 3 C33 C28 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 N5 H34 CONECT C35 3 C28 N5 H35 CONECT N1 3 C1 C9 C31 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C7 N2 C5 C6 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT N3 3 C2 C8 C10 CONECT O2 2 C11 HO2 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 H18 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C23 4 O4 C22 C24 H23 CONECT C25 4 C24 C30 H251 H252 CONECT C29 4 C30 H291 H292 H293 CONECT C26 4 C27 C31 H261 H262 CONECT C28 3 C27 C32 C35 CONECT N5 2 C34 C35 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN4 1 N4 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H261 1 C26 CONECT H262 1 C26 END HET 1IN 96 HETSYN 1IN L-738,317 HETNAM 1IN 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL HETNAM 2 1IN )5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZI HETNAM 3 1IN NE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE FORMUL 1IN C35 H51 N5 O5 RESIDUE 1IP 27 CONECT OAG 1 PAP CONECT PAP 4 OAG OAH OAE CAJ CONECT OAH 2 PAP HOAH CONECT OAE 2 PAP HOAE CONECT CAJ 4 PAP CAM HAJ1 HAJ2 CONECT CAM 3 CAJ OAC N CONECT OAC 1 CAM CONECT N 3 CAM CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O1 O CONECT O1 1 C CONECT O 2 C HO CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT HOAH 1 OAH CONECT HOAE 1 OAE CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HN 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 END HET 1IP 27 HETNAM 1IP N~2~-(PHOSPHONOACETYL)-L-ASPARAGINE FORMUL 1IP C6 H11 N2 O7 P1 RESIDUE 1IQ 40 CONECT C5' 3 C6' CA' C4' CONECT C6' 3 C5' C7' N1' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C7' C9' H8' CONECT C9' 3 C8' CA' H9' CONECT CA' 3 C5' C9' H10' CONECT N1' 2 C6' C2' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' CB' CONECT C2' 3 N1' C3' C2 CONECT CB' 3 C3' OC' OD' CONECT OC' 2 CB' H12' CONECT OD' 1 CB' CONECT N3 2 C2 C4 CONECT C2 3 C2' N3 N1 CONECT N1 3 C2 C5 HN1 CONECT C5 3 N1 C4 O6 CONECT C4 4 N3 C5 C8 C7 CONECT O6 1 C5 CONECT C8 4 C4 C10 C9 H8 CONECT C7 4 C4 H71 H72 H73 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H91 H92 H93 CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H10' 1 CA' CONECT H4' 1 C4' CONECT H12' 1 OC' CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET 1IQ 40 HETSYN 1IQ IMAZAQUIN HETNAM 1IQ 2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2 HETNAM 2 1IQ -YL)QUINOLINE-3-CARBOXYLIC ACID FORMUL 1IQ C17 H17 N3 O3 RESIDUE 1IR 42 CONECT C01 4 O02 H01 H01A H01B CONECT O02 2 C01 C03 CONECT C03 3 O02 N04 N11 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 C10 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 N09 H08 CONECT N09 2 C08 C10 CONECT C10 3 C05 N09 N11 CONECT N11 3 C03 C10 C12 CONECT C12 4 N11 C13 C15 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 N16 H14 CONECT C15 4 C12 C14 H15 H15A CONECT N16 3 C14 C17 HN16 CONECT C17 3 N16 N18 S25 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 S25 CONECT S25 2 C17 C24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 1IR 42 HETSYN 1IR N-((1r,3r)-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)c HETSYN 2 1IR yclobutyl)benzo[d]thiazol-2-amine HETNAM 1IR N-[cis-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclo HETNAM 2 1IR butyl]-1,3-benzothiazol-2-amine FORMUL 1IR C18 H17 N5 O1 S1 RESIDUE 1IS 42 CONECT C01 4 O02 H01 H01A H01B CONECT O02 2 C01 C03 CONECT C03 3 O02 N04 N11 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 C10 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 N09 H08 CONECT N09 2 C08 C10 CONECT C10 3 C05 N09 N11 CONECT N11 3 C03 C10 C12 CONECT C12 4 N11 C13 C15 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 N16 H14 CONECT C15 4 C12 C14 H15 H15A CONECT N16 3 C14 C17 HN16 CONECT C17 3 N16 N18 S25 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 S25 CONECT S25 2 C17 C24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 1IS 42 HETSYN 1IS N-((1s,3s)-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)c HETSYN 2 1IS yclobutyl)benzo[d]thiazol-2-amine HETNAM 1IS N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyc HETNAM 2 1IS lobutyl]-1,3-benzothiazol-2-amine FORMUL 1IS C18 H17 N5 O1 S1 RESIDUE 1IT 21 CONECT C13 3 C1 C12 H13 CONECT C1 3 C13 C9 C2 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C1 C10 O8 CONECT O8 2 C9 C7 CONECT C7 3 O8 C2 C6 CONECT C2 3 C1 C7 C3 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 END HET 1IT 21 HETNAM 1IT DIBENZOFURAN FORMUL 1IT C12 H8 O1 RESIDUE 1IU 62 CONECT NAS 2 NAR CBB CONECT NAR 2 NAS NAW CONECT NAW 2 NAR NAT CONECT NAT 3 NAW CBB HAT CONECT CBB 3 NAS NAT CAP CONECT CAP 4 CBB CBE HAP1 HAP2 CONECT CBE 4 CAP NAD CAZ HBE CONECT NAD 3 CBE HAD1 HAD2 CONECT CAZ 3 CBE OAG NAV CONECT OAG 1 CAZ CONECT NAV 3 CAZ CBF HAV CONECT CBF 4 NAV CAO PBG HBF CONECT CAO 4 CBF CBA HAO1 HAO2 CONECT CBA 3 CAO CAM CAN CONECT CAM 3 CBA CAK HAM CONECT CAK 3 CAM CAJ HAK CONECT CAJ 3 CAK CAL HAJ CONECT CAL 3 CAJ CAN HAL CONECT CAN 3 CBA CAL HAN CONECT PBG 4 CBF OAI OAH CAQ CONECT OAI 1 PBG CONECT OAH 2 PBG HOAH CONECT CAQ 4 PBG CBC HAQ1 HAQ2 CONECT CBC 4 CAQ CAA CAY HBC CONECT CAA 4 CBC HAA1 HAA2 HAA3 CONECT CAY 3 CBC OAF N CONECT OAF 1 CAY CONECT N 3 CAY CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1C HB2C HB3C CONECT C 3 CA O NAC CONECT O 1 C CONECT NAC 3 C HAC1 HAC2 CONECT HAT 1 NAT CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HBE 1 CBE CONECT HAD1 1 NAD CONECT HAD2 1 NAD CONECT HAV 1 NAV CONECT HBF 1 CBF CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HBC 1 CBC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HOAH 1 OAH END HET 1IU 62 HETNAM 1IU [3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2 HETNAM 2 1IU -methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl HETNAM 3 1IU -3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl- HETNAM 4 1IU ethyl]phosphinic acid FORMUL 1IU C19 H29 N8 O5 P1 RESIDUE 1J1 36 CONECT C4 4 C5 C3 H1 H2 CONECT C5 4 C4 C6 H3 H4 CONECT C6 4 C5 N7 H5 H6 CONECT C10 3 N7 O16 C11 CONECT C13 4 C12 C14 H7 H8 CONECT O8 1 C1 CONECT C1 3 O8 O9 C2 CONECT O9 2 C1 H9 CONECT C2 4 C1 N18 C3 H10 CONECT N18 3 C2 H11 H12 CONECT C3 4 C4 C2 H14 H15 CONECT N7 3 C6 C10 H16 CONECT O16 1 C10 CONECT C11 4 C10 C12 N17 H17 CONECT C12 4 C13 C11 H18 H19 CONECT C14 3 C13 N17 H20 CONECT N17 2 C11 C14 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 O9 CONECT H10 1 C2 CONECT H11 1 N18 CONECT H12 1 N18 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 N7 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C14 END HET 1J1 36 HETSYN 1J1 pyrroline-carboxy-lysine, PCL HETNAM 1J1 N~6~-[(2R)-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine FORMUL 1J1 C11 H19 N3 O3 RESIDUE 1J2 64 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N17 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 H1 CONECT C6 3 N1 C5 H2 CONECT N7 3 C4 C9 C11 CONECT C8 3 C9 C10 H3 CONECT C9 3 N7 C8 H4 CONECT C10 3 C8 C11 C15 CONECT C11 3 N7 C10 C12 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C10 C14 N16 CONECT N16 3 C15 C25 C29 CONECT N17 3 C2 C18 H8 CONECT C18 4 N17 C19 C23 H9 CONECT C19 4 C18 C20 H10 H11 CONECT C20 4 C19 C21 H12 H13 CONECT C21 4 C20 C22 O24 H14 CONECT C22 4 C21 C23 H15 H16 CONECT C23 4 C18 C22 H17 H18 CONECT O24 2 C21 H19 CONECT C25 4 N16 C26 H20 H21 CONECT C26 4 C25 C27 H22 H23 CONECT C27 4 C26 C28 S30 H24 CONECT C28 4 C27 C29 H25 H26 CONECT C29 4 N16 C28 H27 H28 CONECT S30 4 C27 O31 O32 C33 CONECT O31 1 S30 CONECT O32 1 S30 CONECT C33 4 S30 H29 H30 H31 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 N17 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 O24 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C33 CONECT H30 1 C33 CONECT H31 1 C33 END HET 1J2 64 HETNAM 1J2 trans-4-[(4-{4-[4-(methylsulfonyl)piperidin-1-yl]-1H-in HETNAM 2 1J2 dol-1-yl}pyrimidin-2-yl)amino]cyclohexanol FORMUL 1J2 C24 H31 N5 O3 S1 RESIDUE 1J3 77 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C31 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C3 C7 N9 CONECT N9 3 C8 C10 H7 CONECT C10 3 N9 N11 N28 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H8 CONECT C13 3 C12 N14 C27 CONECT N14 3 C13 C15 C16 CONECT C15 4 N14 H9 H10 H11 CONECT C16 3 N14 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 F19 C20 C29 CONECT F19 1 C18 CONECT C20 4 C18 N21 H12 H13 CONECT N21 3 C20 C22 C27 CONECT C22 4 N21 C23 C26 H14 CONECT C23 4 C22 C24 H15 H16 CONECT C24 4 C23 C25 H17 H18 CONECT C25 4 C24 C26 H19 H20 CONECT C26 4 C22 C25 H21 H22 CONECT C27 3 C13 N21 N28 CONECT N28 2 C10 C27 CONECT C29 3 C18 C30 H23 CONECT C30 3 C29 H24 H25 CONECT C31 3 C5 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 N34 H26 CONECT N34 3 N33 C35 C40 CONECT C35 4 N34 C36 H27 H28 CONECT C36 4 C35 N37 H29 H30 CONECT N37 3 C36 C38 C39 CONECT C38 4 N37 H32 H33 H34 CONECT C39 4 N37 C40 H35 H36 CONECT C40 4 N34 C39 H37 H38 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 N9 CONECT H8 1 C12 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H25 1 C30 CONECT H26 1 N33 CONECT H27 1 C35 CONECT H28 1 C35 CONECT H29 1 C36 CONECT H30 1 C36 CONECT H32 1 C38 CONECT H33 1 C38 CONECT H34 1 C38 CONECT H35 1 C39 CONECT H36 1 C39 CONECT H37 1 C40 CONECT H38 1 C40 END HET 1J3 77 HETNAM 1J3 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-ox HETNAM 2 1J3 o-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2- HETNAM 3 1J3 yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide FORMUL 1J3 C28 H37 F1 N8 O3 RESIDUE 1J4 74 CONECT O7 1 C6 CONECT C6 3 O7 N8 C5 CONECT N8 3 C6 C9 H1 CONECT C9 4 N8 C10 C15 H2 CONECT C10 4 C9 C11 H3 H4 CONECT C11 4 C10 N12 H5 H6 CONECT N12 3 C11 C13 C14 CONECT C13 4 N12 H8 H9 H10 CONECT C14 4 N12 C15 H11 H12 CONECT C15 4 C9 C14 H13 H14 CONECT C5 3 C6 C4 C16 CONECT C4 3 C5 C3 H15 CONECT C3 3 C4 O2 C19 CONECT O2 2 C3 C1 CONECT C1 4 O2 H16 H17 H18 CONECT C16 3 C5 F17 C18 CONECT F17 1 C16 CONECT C18 3 C16 C19 H19 CONECT C19 3 C3 C18 N20 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 N22 N40 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H21 CONECT C24 3 C23 N25 C39 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H22 H23 H24 CONECT C27 3 N25 O28 C29 CONECT O28 1 C27 CONECT N40 2 C21 C39 CONECT C39 3 C24 N40 N33 CONECT N33 3 C39 C32 C34 CONECT C32 4 N33 C29 H25 H26 CONECT C29 4 C27 C32 F30 F31 CONECT F30 1 C29 CONECT F31 1 C29 CONECT C34 4 N33 C35 C38 H27 CONECT C35 4 C34 C36 H28 H29 CONECT C36 4 C35 C37 H30 H31 CONECT C37 4 C36 C38 H32 H33 CONECT C38 4 C34 C37 H34 H35 CONECT H1 1 N8 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C4 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 C18 CONECT H20 1 N20 CONECT H21 1 C23 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C34 CONECT H28 1 C35 CONECT H29 1 C35 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C38 CONECT H35 1 C38 END HET 1J4 74 HETNAM 1J4 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-t HETNAM 2 1J4 etrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2 HETNAM 3 1J4 -fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide FORMUL 1J4 C27 H34 F3 N7 O3 RESIDUE 1J5 42 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O4 C5 H4 CONECT O4 2 C2 H5 CONECT C5 3 C2 N6 N9 CONECT N6 3 C5 C7 C18 CONECT C7 3 N6 C8 C13 CONECT C8 3 C7 N9 C10 CONECT N9 2 C5 C8 CONECT C10 3 C8 N11 H6 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 N16 CONECT C13 3 C7 C12 C14 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 N16 H9 CONECT N16 3 C12 C15 H7 CONECT C18 4 N6 C20 C25 H10 CONECT C20 4 C18 C21 H11 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C21 C24 C26 H15 CONECT C24 4 C22 C25 H16 H17 CONECT C25 4 C18 C24 H18 H19 CONECT C26 2 C22 N27 CONECT N27 1 C26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 O4 CONECT H6 1 C10 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H7 1 N16 END HET 1J5 42 HETNAM 1J5 trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2 HETNAM 2 1J5 ,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile FORMUL 1J5 C17 H19 N5 O1 RESIDUE 1J6 45 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O4 C5 H4 CONECT O4 2 C2 H5 CONECT C5 3 C2 N6 N9 CONECT N6 3 C5 C7 C18 CONECT C7 3 N6 C8 C13 CONECT C8 3 C7 N9 C10 CONECT N9 2 C5 C8 CONECT C10 3 C8 N11 H6 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 N16 CONECT C13 3 C7 C12 C14 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 N16 H9 CONECT N16 3 C12 C15 H7 CONECT C18 4 N6 C20 C25 H10 CONECT C20 4 C18 C21 H11 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C21 C24 C26 H15 CONECT C24 4 C22 C25 H16 H17 CONECT C25 4 C18 C24 H18 H19 CONECT C26 4 C22 C27 H20 H21 CONECT C27 2 C26 N28 CONECT N28 1 C27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 O4 CONECT H6 1 C10 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H7 1 N16 END HET 1J6 45 HETNAM 1J6 (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[ HETNAM 2 1J6 2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile FORMUL 1J6 C18 H21 N5 O1 RESIDUE 1J9 51 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL2 CONECT C5 3 C4 C6 N1 CONECT C6 3 C1 C5 H4 CONECT N1 3 C5 C7 N2 CONECT C7 3 N1 C8 N4 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 N2 H5 CONECT N2 2 N1 C9 CONECT C10 3 C8 N3 O1 CONECT N3 2 C10 C11 CONECT C11 3 N3 N4 H6 CONECT N4 2 C7 C11 CONECT O1 2 C10 C12 CONECT C12 4 O1 C13 C16 H7 CONECT C13 4 C12 O2 H8 H9 CONECT O2 2 C13 C14 CONECT C14 4 O2 C15 H10 H11 CONECT C15 4 C14 O3 H12 H13 CONECT O3 2 C15 H14 CONECT C16 3 C12 O4 N5 CONECT O4 1 C16 CONECT N5 3 C16 C17 H15 CONECT C17 3 N5 C18 N6 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 CL1 CONECT C21 3 C20 N6 H18 CONECT N6 2 C17 C21 CONECT CL1 1 C20 CONECT CL2 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 O3 CONECT H15 1 N5 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C21 END HET 1J9 51 HETNAM 1J9 (2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin HETNAM 2 1J9 -4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy) HETNAM 3 1J9 propanamide FORMUL 1J9 C21 H18 Cl2 N6 O4 RESIDUE 1JB 61 CONECT N1 3 C6 C1X C2 CONECT N3 3 C4 C2 H1 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H2 CONECT O1B 1 PB CONECT PB 4 O1B O2B O3B O3A CONECT O2B 2 PB H3 CONECT O3B 2 PB C1Q CONECT C1Q 4 O3B O5Q C2Q H4 CONECT O5Q 2 C1Q C5Q CONECT C5Q 4 O5Q C6Q C4Q H5 CONECT C6Q 4 C5Q H6 H7 H8 CONECT C4Q 4 C5Q O4Q C3Q H9 CONECT O4Q 2 C4Q H10 CONECT C3Q 4 C4Q O3Q C2Q H11 CONECT O3Q 2 C3Q H12 CONECT C2Q 4 C1Q C3Q O2Q H13 CONECT O2Q 2 C2Q H14 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5X CONECT O1A 2 PA H15 CONECT O2A 1 PA CONECT O5X 2 PA C5X CONECT C5X 4 O5X C4X H16 H17 CONECT C4X 4 C5X O4X C3X H18 CONECT O4X 2 C4X C1X CONECT C3X 4 C4X O3X C2X H19 CONECT O3X 2 C3X H20 CONECT C2X 4 C3X C1X H21 H22 CONECT C1X 4 N1 O4X C2X H23 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C5M 4 C5 H24 H25 H26 CONECT O4 1 C4 CONECT H1 1 N3 CONECT H2 1 C6 CONECT H3 1 O2B CONECT H4 1 C1Q CONECT H5 1 C5Q CONECT H6 1 C6Q CONECT H7 1 C6Q CONECT H8 1 C6Q CONECT H9 1 C4Q CONECT H10 1 O4Q CONECT H11 1 C3Q CONECT H12 1 O3Q CONECT H13 1 C2Q CONECT H14 1 O2Q CONECT H15 1 O1A CONECT H16 1 C5X CONECT H17 1 C5X CONECT H18 1 C4X CONECT H19 1 C3X CONECT H20 1 O3X CONECT H21 1 C2X CONECT H22 1 C2X CONECT H23 1 C1X CONECT H24 1 C5M CONECT H25 1 C5M CONECT H26 1 C5M END HET 1JB 61 HETSYN 1JB dTDP-fucose HETNAM 1JB [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidi HETNAM 2 1JB n-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phospho HETNAM 3 1JB ryl] [(2R,3R,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxa HETNAM 4 1JB n-2-yl] hydrogen phosphate FORMUL 1JB C16 H26 N2 O15 P2 RESIDUE 1JC 67 CONECT C 3 C1 C4 C18 CONECT C1 3 C N H1 CONECT N 2 C1 C2 CONECT C2 3 N C3 C5 CONECT C3 3 C2 C4 C9 CONECT C4 3 C C3 H2 CONECT C5 3 C2 C6 H3 CONECT C6 3 C5 C7 H4 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 C13 CONECT C9 3 C3 C8 O CONECT C10 3 C7 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H7 CONECT C14 4 C12 S H8 H9 CONECT S 4 C14 N15 O16 O17 CONECT N15 3 S C23 H10 CONECT O 1 C9 CONECT O16 1 S CONECT O17 1 S CONECT C18 3 C C19 C22 CONECT C19 3 C18 N20 H11 CONECT N20 3 C19 N21 C30 CONECT N21 2 N20 C22 CONECT C22 3 C18 N21 H12 CONECT C23 4 N15 C24 H13 H14 CONECT C24 3 C23 N25 C29 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H15 CONECT C27 3 C26 C28 H16 CONECT C28 3 C27 C29 H17 CONECT C29 3 C24 C28 H18 CONECT C30 4 N20 C31 C35 H19 CONECT C31 4 C30 C32 H20 H21 CONECT C32 4 C31 N33 H22 H23 CONECT N33 3 C32 C34 H24 CONECT C34 4 N33 C35 H26 H27 CONECT C35 4 C30 C34 H28 H29 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 N15 CONECT H11 1 C19 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C31 CONECT H22 1 C32 CONECT H23 1 C32 CONECT H24 1 N33 CONECT H26 1 C34 CONECT H27 1 C34 CONECT H28 1 C35 CONECT H29 1 C35 END HET 1JC 67 HETNAM 1JC 1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benz HETNAM 2 1JC o[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmet HETNAM 3 1JC hyl)methanesulfonamide FORMUL 1JC C29 H28 N6 O3 S1 RESIDUE 1JD 55 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 N1 N2 CONECT N1 2 C5 C6 CONECT C6 3 C2 N1 H6 CONECT N2 3 C5 C7 H7 CONECT C7 3 N2 O1 C8 CONECT O1 1 C7 CONECT C8 4 C7 C9 O3 H8 CONECT C9 4 C8 O2 H9 H10 CONECT O2 2 C9 C10 CONECT C10 4 O2 C11 C12 H11 CONECT C11 4 C10 H12 H13 H14 CONECT C12 4 C10 H15 H16 H17 CONECT O3 2 C8 C13 CONECT C13 3 O3 C14 N6 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 N3 H18 CONECT N3 2 C15 N4 CONECT N4 3 N3 C16 C18 CONECT C16 3 C14 N4 N5 CONECT N5 2 C16 C17 CONECT C17 3 N5 N6 H19 CONECT N6 2 C13 C17 CONECT C18 3 N4 C19 N7 CONECT C19 3 C18 C20 CL1 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N7 H22 CONECT N7 2 C18 C22 CONECT CL1 1 C19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 N2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 1JD 55 HETNAM 1JD (2S)-2-{[1-(3-chloropyridin-2-yl)-1H-pyrazolo[3,4-d]pyr HETNAM 2 1JD imidin-4-yl]oxy}-N-(5-methylpyridin-2-yl)-3-(propan-2-y HETNAM 3 1JD loxy)propanamide FORMUL 1JD C22 H22 Cl1 N7 O3 RESIDUE 1JE 39 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 CL2 CONECT C6 3 C1 C5 C9 CONECT N7 3 C1 C8 H3 CONECT C8 3 N7 C9 C10 CONECT C9 3 C6 C8 C13 CONECT C10 4 C8 O11 C16 C20 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H4 H5 CONECT C13 4 C9 C12 H6 H7 CONECT CL1 1 C2 CONECT CL2 1 C5 CONECT C16 4 C10 C17 H8 H9 CONECT C17 3 C16 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H10 CONECT C20 4 C10 C21 H11 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C21 H15 H16 H17 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 N7 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 O19 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C22 END HET 1JE 39 HETNAM 1JE [(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3, HETNAM 2 1JE 4-b]indol-1-yl]acetic acid FORMUL 1JE C16 H17 Cl2 N1 O3 RESIDUE 1JF 30 CONECT C1 3 C2 C6 S7 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 CL2 CONECT C5 3 C4 C6 CL3 CONECT C6 3 C1 C5 H2 CONECT S7 4 C1 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H3 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 H5 CONECT C15 3 C14 C16 CL4 CONECT C16 3 C11 C15 H6 CONECT CL1 1 C2 CONECT CL2 1 C4 CONECT CL3 1 C5 CONECT C20 3 C12 O21 O22 CONECT O21 2 C20 H7 CONECT O22 1 C20 CONECT CL4 1 C15 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 N10 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C16 CONECT H7 1 O21 END HET 1JF 30 HETNAM 1JF 4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benz HETNAM 2 1JF oic acid FORMUL 1JF C13 H7 Cl4 N1 O4 S1 RESIDUE 1JG 27 CONECT BR1 1 C3 CONECT S2 2 C3 C6 CONECT C3 3 BR1 S2 C4 CONECT C4 3 C3 C5 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 S2 C5 S7 CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H3 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 H5 CONECT C15 3 C14 C16 CL1 CONECT C16 3 C11 C15 H6 CONECT C17 3 C12 O18 O19 CONECT O18 2 C17 H7 CONECT O19 1 C17 CONECT CL1 1 C15 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 N10 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C16 CONECT H7 1 O18 END HET 1JG 27 HETNAM 1JG 2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzo HETNAM 2 1JG ic acid FORMUL 1JG C11 H7 Br1 Cl1 N1 O4 S2 RESIDUE 1JH 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 S7 CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H5 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 C12 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H9 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 H12 CONECT C25 3 C24 C26 H13 CONECT C26 3 C21 C25 H14 CONECT C28 4 C3 H15 H16 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N10 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 O19 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 END HET 1JH 44 HETNAM 1JH 2-{[(4-methylphenyl)sulfonyl]amino}-5-phenoxybenzoic ac HETNAM 2 1JH id FORMUL 1JH C20 H17 N1 O5 S1 RESIDUE 1JJ 17 CONECT C1 4 C2 P1 O3 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 H4 H5 H6 CONECT O1 2 P1 H7 CONECT O2 1 P1 CONECT P1 4 C1 O1 O2 O4 CONECT O3 2 C1 H8 CONECT O4 2 P1 H9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 O1 CONECT H8 1 O3 CONECT H9 1 O4 END HET 1JJ 17 HETNAM 1JJ [(1S)-1-hydroxypropyl]phosphonic acid FORMUL 1JJ C3 H9 O4 P1 RESIDUE 1JK 30 CONECT OAC 1 CBN CONECT CAJ 3 CAO CAP HAJ CONECT CAO 3 CAJ CAU HAO CONECT CAP 3 CAJ CAV HAP CONECT CAU 3 CAO CBT HAU CONECT CAV 3 CAP CBT HAV CONECT CBA 3 CBS CBU HBAA CONECT CBC 4 CBS CBV HBC HBCA CONECT CBF 4 CBV HBF HBFA H2 CONECT NBG 2 OBK CBU CONECT OBK 2 NBG CBS CONECT CBN 3 OAC CBV OXT CONECT CBS 3 CBA CBC OBK CONECT CBT 3 CAU CAV CBU CONECT CBU 3 CBA NBG CBT CONECT CBV 4 CBC CBF CBN HBV CONECT HAJ 1 CAJ CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HBAA 1 CBA CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBV 1 CBV CONECT OXT 2 CBN HXT CONECT HXT 1 OXT CONECT H2 1 CBF END HET 1JK 30 HETNAM 1JK (2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic aci HETNAM 2 1JK d FORMUL 1JK C13 H13 N1 O3 RESIDUE 1JL 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C27 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 S7 CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H5 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C14 C16 O20 CONECT C16 3 C11 C15 H8 CONECT C17 3 C12 O18 O19 CONECT O18 2 C17 H9 CONECT O19 1 C17 CONECT O20 2 C15 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 H12 CONECT C25 3 C24 C26 H13 CONECT C26 3 C21 C25 H14 CONECT C27 4 C3 H15 H16 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N10 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C16 CONECT H9 1 O18 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C27 END HET 1JL 44 HETNAM 1JL 2-{[(4-methylphenyl)sulfonyl]amino}-4-phenoxybenzoic ac HETNAM 2 1JL id FORMUL 1JL C20 H17 N1 O5 S1 RESIDUE 1JM 29 CONECT CAA 4 N H1 H2 H3 CONECT N 3 CAA CA H4 CONECT CA 4 N C CB H6 CONECT C 3 CA O O1 CONECT O 2 C H5 CONECT CB 4 CA CG H10 H11 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H12 CONECT CE1 3 CD1 CZ H13 CONECT CZ 3 CE1 CAL CE2 CONECT CAL 3 CZ OAB OAD CONECT OAB 2 CAL H14 CONECT OAD 1 CAL CONECT CE2 3 CZ CD2 H15 CONECT CD2 3 CG CE2 H16 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 N CONECT H6 1 CA CONECT H10 1 CB CONECT H11 1 CB CONECT H12 1 CD1 CONECT H13 1 CE1 CONECT H14 1 OAB CONECT H15 1 CE2 CONECT H16 1 CD2 CONECT O1 1 C CONECT H5 1 O END HET 1JM 29 HETNAM 1JM 4-carboxy-N-methyl-D-phenylalanine FORMUL 1JM C11 H13 N1 O4 RESIDUE 1JN 42 CONECT C4 3 C8 C3 H1 CONECT C5 3 C6 C7 C3 CONECT C6 4 C5 H2 H3 H4 CONECT C7 3 C5 C9 H5 CONECT C8 3 C4 C9 H6 CONECT C10 3 C13 N11 C14 CONECT C13 3 C10 C20 N21 CONECT C15 4 C17 C16 H7 H8 CONECT C17 4 C15 C19 H9 H10 CONECT C20 3 C13 C19 H11 CONECT C22 4 C9 N21 H12 H13 CONECT C1 4 O2 H14 H15 H16 CONECT O2 2 C1 C3 CONECT C3 3 C4 C5 O2 CONECT C9 3 C7 C8 C22 CONECT N11 2 C10 C12 CONECT C12 3 N11 N21 H17 CONECT C14 3 C10 C18 H18 CONECT C16 4 C15 C18 H19 H20 CONECT C18 3 C14 C16 C19 CONECT C19 3 C17 C20 C18 CONECT N21 3 C13 C22 C12 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C20 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H20 1 C16 END HET 1JN 42 HETNAM 1JN 1-(4-methoxy-3-methylbenzyl)-1,5,6,7-tetrahydroindeno[5 HETNAM 2 1JN ,6-d]imidazole FORMUL 1JN C19 H20 N2 O1 RESIDUE 1JO 59 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD CBD H10 CONECT CBD 4 NE2 CBA CAT H11 CONECT CBA 3 CBD OAE NAU CONECT OAE 1 CBA CONECT NAU 3 CBA CAQ H12 CONECT CAQ 4 NAU CAX H13 H14 CONECT CAX 3 CAQ OAF OAB CONECT OAF 1 CAX CONECT OAB 2 CAX H15 CONECT CAT 4 CBD SAW H16 H17 CONECT SAW 2 CAT CAO CONECT CAO 4 SAW CAM H18 H19 CONECT CAM 4 CAO CAN H20 H21 CONECT CAN 4 CAM CAR H22 H23 CONECT CAR 4 CAN CBB H24 H25 CONECT CBB 3 CAR CAK CAL CONECT CAK 3 CBB CAI H26 CONECT CAI 3 CAK CAH H27 CONECT CAH 3 CAI CAJ H28 CONECT CAJ 3 CAH CAL H29 CONECT CAL 3 CBB CAJ H30 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 NE2 CONECT H11 1 CBD CONECT H12 1 NAU CONECT H13 1 CAQ CONECT H14 1 CAQ CONECT H15 1 OAB CONECT H16 1 CAT CONECT H17 1 CAT CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 CAN CONECT H23 1 CAN CONECT H24 1 CAR CONECT H25 1 CAR CONECT H26 1 CAK CONECT H27 1 CAI CONECT H28 1 CAH CONECT H29 1 CAJ CONECT H30 1 CAL END HET 1JO 59 HETNAM 1JO D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine FORMUL 1JO C20 H29 N3 O6 S1 RESIDUE 1JP 58 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD CBE H10 CONECT CBE 4 NE2 CBA CAT H11 CONECT CBA 3 CBE OAE NAU CONECT OAE 1 CBA CONECT NAU 2 CBA CAO CONECT CAO 3 NAU CAX H12 CONECT CAX 3 CAO OAF OAB CONECT OAF 2 CAX H13 CONECT OAB 1 CAX CONECT CAT 4 CBE S1 H14 H15 CONECT S1 2 CAT CAS CONECT CAS 4 S1 CBD H16 H17 CONECT CBD 4 CAS OAH CAR H18 CONECT OAH 2 CBD H19 CONECT CAR 4 CBD CAP H20 H21 CONECT CAP 4 CAR CBB H22 H23 CONECT CBB 3 CAP CAL CAM CONECT CAL 3 CBB CAJ H24 CONECT CAJ 3 CAL CAI H25 CONECT CAI 3 CAJ CAK H26 CONECT CAK 3 CAI CAM H27 CONECT CAM 3 CBB CAK H28 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 NE2 CONECT H11 1 CBE CONECT H12 1 CAO CONECT H13 1 OAF CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CBD CONECT H19 1 OAH CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAL CONECT H25 1 CAJ CONECT H26 1 CAI CONECT H27 1 CAK CONECT H28 1 CAM END HET 1JP 58 HETNAM 1JP D-gamma-glutamyl-(Z)-N-(carboxymethylidene)-S-[(2R)-2-h HETNAM 2 1JP ydroxy-4-phenylbutyl]-L-cysteinamide FORMUL 1JP C20 H27 N3 O7 S1 RESIDUE 1JQ 30 CONECT CBC 4 CBS CBV HBC1 HBC2 CONECT CBS 3 CBC CBA OBK CONECT CBA 3 CBS CBU HBA CONECT OBK 2 CBS NBG CONECT NBG 2 OBK CBU CONECT CBU 3 CBA NBG CBT CONECT CBT 3 CBU CAU CAV CONECT CAU 3 CBT CAO HAU CONECT CAO 3 CAU CAJ HAO CONECT CAJ 3 CAO CAP HAJ CONECT CAP 3 CAJ CAV HAP CONECT CAV 3 CBT CAP HAV CONECT CBF 4 CBV HBF1 HBF2 HBF3 CONECT CBV 4 CBC CBF CBN HBV CONECT CBN 3 CBV OAC OX0 CONECT OAC 1 CBN CONECT OX0 2 CBN HX0 CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBV 1 CBV CONECT HBA 1 CBA CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAO 1 CAO CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBF3 1 CBF CONECT HX0 1 OX0 END HET 1JQ 30 HETNAM 1JQ (2R)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic aci HETNAM 2 1JQ d FORMUL 1JQ C13 H13 N1 O3 RESIDUE 1JR 33 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C7 C8 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C3 C10 H6 CONECT C7 3 C4 C11 H7 CONECT C8 3 C4 N17 H8 CONECT C9 3 C11 N17 H9 CONECT C10 3 C5 C6 C13 CONECT C11 3 C7 C9 C16 CONECT C12 3 C13 C14 C16 CONECT C13 3 C10 C12 N18 CONECT C14 3 C12 C15 N19 CONECT C15 3 C14 N20 O21 CONECT C16 4 C11 C12 N20 H10 CONECT N17 2 C8 C9 CONECT N18 3 C13 N19 H11 CONECT N19 2 C14 N18 CONECT N20 3 C15 C16 H12 CONECT O21 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C16 CONECT H11 1 N18 CONECT H12 1 N20 END HET 1JR 33 HETNAM 1JR (4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c HETNAM 2 1JR ]pyrazol-6(2H)-one FORMUL 1JR C16 H12 N4 O1 RESIDUE 1JS 56 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 2 C8 C4 CONECT C8 2 C7 C9 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H6 CONECT C14 3 C9 C13 H7 CONECT C15 3 C12 O16 N17 CONECT C20 4 C21 C18 H8 H9 CONECT C21 4 C20 C22 H10 H11 CONECT C22 3 C21 O23 N24 CONECT C27 4 O28 C26 H12 H13 CONECT O28 2 C27 H14 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H15 CONECT C6 3 C1 C5 H16 CONECT O16 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 C20 N17 C29 H18 CONECT O23 1 C22 CONECT N24 3 C22 C25 H19 CONECT C25 4 N24 C26 H20 H21 CONECT C26 4 C27 C25 H22 H23 CONECT C29 3 C18 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 O32 H24 CONECT O32 2 N31 H25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C27 CONECT H13 1 C27 CONECT H14 1 O28 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H19 1 N24 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 N31 CONECT H25 1 O32 END HET 1JS 56 HETNAM 1JS N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethy HETNAM 2 1JS nyl)benzoyl]-L-glutamamide FORMUL 1JS C23 H25 N3 O5 RESIDUE 1JT 45 CONECT C1 3 C2 C3 C20 CONECT C2 3 C1 C4 C17 CONECT C3 3 C1 C6 H1 CONECT C4 3 C2 C5 H2 CONECT C5 3 C4 C6 N9 CONECT C6 3 C3 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 H3 CONECT N9 3 C5 C8 C10 CONECT C10 4 N9 C11 H4 H5 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 C23 CONECT C14 3 C13 C15 O21 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 4 C2 C18 H9 H10 CONECT C18 4 C17 C19 H11 H12 CONECT C19 4 C18 C20 H13 H14 CONECT C20 4 C1 C19 H15 H16 CONECT O21 2 C14 C22 CONECT C22 4 O21 H17 H18 H19 CONECT C23 4 C13 H20 H21 H22 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C23 END HET 1JT 45 HETNAM 1JT 1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naph HETNAM 2 1JT tho[2,3-d]imidazole FORMUL 1JT C20 H22 N2 O1 RESIDUE 1JU 41 CONECT C1 4 C2 N12 H1 H2 CONECT C2 3 C1 C16 C17 CONECT C3 4 C4 C5 H3 H4 CONECT C4 3 C3 C8 C10 CONECT C5 4 C3 C6 H5 H6 CONECT C6 4 C5 C7 H7 H8 CONECT C7 4 C6 C8 H9 H10 CONECT C8 3 C4 C7 C9 CONECT C9 3 C8 C11 H11 CONECT C10 3 C4 C14 H12 CONECT C11 3 C9 N12 C14 CONECT N12 3 C1 C11 C13 CONECT C13 3 N12 N15 H13 CONECT C14 3 C10 C11 N15 CONECT N15 2 C13 C14 CONECT C16 3 C2 C23 H14 CONECT C17 3 C2 C22 H15 CONECT O18 2 C19 C20 CONECT C19 3 O18 C22 C23 CONECT C20 4 O18 O21 H16 H18 CONECT O21 2 C20 C22 CONECT C22 3 C17 C19 O21 CONECT C23 3 C16 C19 H17 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C13 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C20 CONECT H17 1 C23 CONECT H18 1 C20 END HET 1JU 41 HETNAM 1JU 1-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1H-na HETNAM 2 1JU phtho[2,3-d]imidazole FORMUL 1JU C19 H18 N2 O2 RESIDUE 1JV 55 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 O4 C5 CONECT C3 4 C2 H4 H5 H6 CONECT O4 2 C2 H7 CONECT C5 4 C2 N6 H8 H9 CONECT N6 3 C5 C7 N10 CONECT C7 3 N6 C8 H10 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 N10 H11 CONECT N10 2 N6 C9 CONECT C11 3 C8 C12 C34 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 O16 C34 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H14 H15 CONECT C18 4 C17 C19 H16 H17 CONECT C19 3 C18 C20 S23 CONECT C20 3 C14 C19 N21 CONECT N21 2 C20 C22 CONECT C22 3 N21 S23 C24 CONECT S23 2 C19 C22 CONECT C24 3 C22 N25 N28 CONECT N25 2 C24 C26 CONECT C26 3 N25 N27 H18 CONECT N27 2 C26 N28 CONECT N28 3 C24 N27 C29 CONECT C29 4 N28 C30 H19 H20 CONECT C30 4 C29 F31 F32 F33 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT C34 3 C11 C15 H21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 O4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C26 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C34 END HET 1JV 55 HETNAM 1JV 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-tri HETNAM 2 1JV azol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol HETNAM 3 1JV -8-yl}-1H-pyrazol-1-yl)propan-2-ol FORMUL 1JV C22 H21 F3 N6 O2 S1 RESIDUE 1JX 21 CONECT O 1 C CONECT C 3 O NAG CA CONECT NAG 3 C CAK H1 CONECT CAK 3 NAG NAF CAJ CONECT NAF 2 CAK CAD CONECT CAD 3 NAF CAC H2 CONECT CAC 3 CAD CAE H3 CONECT CAE 3 CAC CAJ H4 CONECT CAJ 3 CAK CAE N CONECT N 3 CAJ CA H5 CONECT CA 4 C N CB H6 CONECT CB 4 CA H7 H8 H9 CONECT H1 1 NAG CONECT H2 1 CAD CONECT H3 1 CAC CONECT H4 1 CAE CONECT H5 1 N CONECT H6 1 CA CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CB END HET 1JX 21 HETNAM 1JX (2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one FORMUL 1JX C8 H9 N3 O1 RESIDUE 1JY 80 CONECT OAF 1 CBI CONECT CBI 3 OAF NBA CBR CONECT NBA 2 CBI CBL CONECT CBL 3 NBA CAT NBB CONECT CAT 4 CBL OAH H1 H2 CONECT OAH 2 CAT H3 CONECT NBB 3 CBL CBM H4 CONECT CBM 3 NBB CBR CAN CONECT CBR 3 CBI CBM CAO CONECT CAO 3 CBR CBN H5 CONECT CAN 3 CBM CBK H6 CONECT CBK 3 CAN CBN CAV CONECT CBN 3 CAO CBK CBO CONECT CAV 4 CBK CAM H7 H8 CONECT CAM 4 CAV CBO H9 H10 CONECT CBO 4 CBN CAM NBU H11 CONECT NBU 3 CBO CAU CBQ CONECT CAU 4 NBU CAL H12 H13 CONECT CAL 2 CAU CAA CONECT CAA 2 CAL H14 CONECT CBQ 3 NBU CAS CAR CONECT CAS 3 CBQ CAQ H15 CONECT CAQ 3 CAS CBP H16 CONECT CAR 3 CBQ CAP H17 CONECT CAP 3 CAR CBP H18 CONECT CBP 3 CAQ CAP CBJ CONECT CBJ 3 CBP OAG NBD CONECT OAG 1 CBJ CONECT NBD 3 CBJ CBT H19 CONECT CBT 4 NBD CBG CAZ H20 CONECT CBG 3 CBT OAD OAK CONECT OAD 2 CBG H21 CONECT OAK 1 CBG CONECT CAZ 4 CBT CAX H22 H23 CONECT CAX 4 CAZ CBH H24 H25 CONECT CBH 3 CAX OAE N CONECT OAE 1 CBH CONECT N 3 CBH CA H26 CONECT CA 4 N C CB H27 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H28 CONECT CB 4 CA CG H29 H30 CONECT CG 4 CB CD H31 H32 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD H33 CONECT H1 1 CAT CONECT H2 1 CAT CONECT H3 1 OAH CONECT H4 1 NBB CONECT H5 1 CAO CONECT H6 1 CAN CONECT H7 1 CAV CONECT H8 1 CAV CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CBO CONECT H12 1 CAU CONECT H13 1 CAU CONECT H14 1 CAA CONECT H15 1 CAS CONECT H16 1 CAQ CONECT H17 1 CAR CONECT H18 1 CAP CONECT H19 1 NBD CONECT H20 1 CBT CONECT H21 1 OAD CONECT H22 1 CAZ CONECT H23 1 CAZ CONECT H24 1 CAX CONECT H25 1 CAX CONECT H26 1 N CONECT H27 1 CA CONECT H28 1 OXT CONECT H29 1 CB CONECT H30 1 CB CONECT H31 1 CG CONECT H32 1 CG CONECT H33 1 OE2 END HET 1JY 80 HETNAM 1JY N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro- HETNAM 2 1JY 1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}b HETNAM 3 1JY enzoyl)-L-gamma-glutamyl-D-glutamic acid FORMUL 1JY C32 H33 N5 O10 RESIDUE 1JZ 23 CONECT C10 3 N3 N4 N5 CONECT C12 3 C6 C11 H12 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C6 H7 CONECT C5 4 O2 C6 H5 H5A CONECT O2 2 C5 HO2 CONECT C6 3 C12 C7 C5 CONECT C9 3 C8 C11 N3 CONECT C11 3 C12 C9 H11 CONECT N3 3 C10 C9 HN3 CONECT N4 3 C10 HN4 HN4A CONECT N5 2 C10 HN5 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN5 1 N5 END HET 1JZ 23 HETNAM 1JZ 1-[4-(hydroxymethyl)phenyl]guanidine FORMUL 1JZ C8 H11 N3 O1 RESIDUE 1K0 49 CONECT O1 2 C1 C2 CONECT C1 4 O1 H1 H2 H3 CONECT C2 3 O1 C3 C20 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 O2 C6 CONECT N1 3 C7 C8 H5 CONECT C5 4 O2 H6 H7 H8 CONECT O2 2 C4 C5 CONECT C6 3 C4 C7 C19 CONECT O3 2 C13 C14 CONECT N2 2 C8 C19 CONECT C7 3 N1 C6 O5 CONECT C8 3 N1 N2 C9 CONECT O4 2 C15 H9 CONECT O5 1 C7 CONECT C9 3 C8 C18 C10 CONECT C18 3 C9 C16 H10 CONECT C16 3 C18 C17 C13 CONECT C17 4 C16 H11 H12 H13 CONECT C13 3 O3 C16 C11 CONECT C14 4 O3 C15 H14 H15 CONECT C15 4 O4 C14 H16 H17 CONECT C11 3 C13 C12 C10 CONECT C12 4 C11 H18 H19 H20 CONECT C10 3 C9 C11 H21 CONECT C19 3 C6 N2 C20 CONECT C20 3 C2 C19 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N1 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 O4 CONECT H10 1 C18 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C10 CONECT H22 1 C20 END HET 1K0 49 HETNAM 1K0 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethox HETNAM 2 1K0 yquinazolin-4(3H)-one FORMUL 1K0 C20 H22 N2 O5 RESIDUE 1K3 57 CONECT C24 4 O1 H1 H2 H3 CONECT O1 2 C24 C10 CONECT C10 3 O1 C9 C11 CONECT C9 3 C10 C8 H4 CONECT C8 3 C9 C7 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C7 H7 CONECT C7 3 C8 C12 C3 CONECT C3 3 C7 C2 N1 CONECT C2 3 C3 C1 H8 CONECT N1 3 C3 N2 C4 CONECT N2 2 N1 C6 CONECT C6 3 N2 N3 N4 CONECT N3 2 C6 C4 CONECT C4 3 N1 N3 C5 CONECT C5 3 C4 C1 H9 CONECT C1 3 C2 C5 H10 CONECT N4 3 C6 C13 H11 CONECT C13 3 N4 C18 C14 CONECT C18 3 C13 C17 H12 CONECT C17 3 C18 C16 H13 CONECT C16 3 C17 C15 N5 CONECT C15 3 C16 C14 H14 CONECT C14 3 C13 C15 H15 CONECT N5 3 C16 C22 C19 CONECT C22 4 N5 C21 H16 H17 CONECT C21 4 C22 N6 H18 H19 CONECT N6 3 C21 C23 C20 CONECT C23 4 N6 H21 H22 H23 CONECT C20 4 N6 C19 H24 H25 CONECT C19 4 N5 C20 H26 H27 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C9 CONECT H5 1 C8 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C2 CONECT H9 1 C5 CONECT H10 1 C1 CONECT H11 1 N4 CONECT H12 1 C18 CONECT H13 1 C17 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C19 CONECT H27 1 C19 END HET 1K3 57 HETNAM 1K3 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl HETNAM 2 1K3 ][1,2,4]triazolo[1,5-a]pyridin-2-amine FORMUL 1K3 C24 H26 N6 O1 RESIDUE 1K4 46 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C CB N H2 CONECT CB 4 CA CAG H3 H4 CONECT CAG 4 CB OAD H5 H6 CONECT OAD 2 CAG H7 CONECT N 3 CA CAQ H8 CONECT CAQ 3 N OAB CAN CONECT OAB 1 CAQ CONECT CAN 4 CAQ CAM H9 H10 CONECT CAM 4 CAN CAL H11 H12 CONECT CAL 4 CAM CAK H13 H14 CONECT CAK 4 CAL CAJ H15 H16 CONECT CAJ 4 CAK CAI H17 H18 CONECT CAI 4 CAJ CAH H19 H20 CONECT CAH 4 CAI CAF H21 H22 CONECT CAF 4 CAH CAA H23 H24 CONECT CAA 4 CAF H25 H26 H27 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 CB CONECT H4 1 CB CONECT H5 1 CAG CONECT H6 1 CAG CONECT H7 1 OAD CONECT H8 1 N CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAM CONECT H12 1 CAM CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAK CONECT H16 1 CAK CONECT H17 1 CAJ CONECT H18 1 CAJ CONECT H19 1 CAI CONECT H20 1 CAI CONECT H21 1 CAH CONECT H22 1 CAH CONECT H23 1 CAF CONECT H24 1 CAF CONECT H25 1 CAA CONECT H26 1 CAA CONECT H27 1 CAA END HET 1K4 46 HETNAM 1K4 N-decanoyl-L-homoserine FORMUL 1K4 C14 H27 N1 O4 RESIDUE 1K5 30 CONECT C10 3 N07 C09 C11 CONECT C13 3 C12 C14 H1 CONECT C01 3 C02 C06 H2 CONECT C02 3 C01 C03 H3 CONECT C03 3 C02 C04 H4 CONECT C04 3 C03 C05 H5 CONECT C05 3 C04 C06 C08 CONECT C06 3 C01 C05 N07 CONECT N07 3 C10 C06 C16 CONECT C08 3 C05 C09 O15 CONECT C09 3 C10 C08 C12 CONECT C11 3 C10 C14 H6 CONECT C12 3 C13 C09 H7 CONECT C14 3 C13 C11 H8 CONECT O15 1 C08 CONECT C16 4 N07 C19 H9 H10 CONECT O17 2 C19 H11 CONECT O18 1 C19 CONECT C19 3 C16 O17 O18 CONECT H1 1 C13 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 O17 END HET 1K5 30 HETNAM 1K5 (9-oxoacridin-10(9H)-yl)acetic acid FORMUL 1K5 C15 H11 N1 O3 RESIDUE 1K6 26 CONECT O40 1 C39 CONECT C39 3 O40 C34 H2 CONECT C34 4 C39 C35 C32 H4 CONECT C35 4 C34 C37 C36 H5 CONECT C37 4 C35 C38 H6 H7 CONECT C38 4 C37 H8 H9 H10 CONECT C36 4 C35 H11 H12 H13 CONECT C32 4 C34 O33 C30 H14 CONECT O33 2 C32 H15 CONECT C30 3 C32 O31 OXT CONECT O31 1 C30 CONECT H2 1 C39 CONECT H4 1 C34 CONECT H5 1 C35 CONECT H6 1 C37 CONECT H7 1 C37 CONECT H8 1 C38 CONECT H9 1 C38 CONECT H10 1 C38 CONECT H11 1 C36 CONECT H12 1 C36 CONECT H13 1 C36 CONECT H14 1 C32 CONECT H15 1 O33 CONECT OXT 2 C30 HXT CONECT HXT 1 OXT END HET 1K6 26 HETNAM 1K6 (2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoic acid FORMUL 1K6 C8 H14 O4 RESIDUE 1K7 35 CONECT N29 3 C28 H22 H1 CONECT C28 4 N29 C27 C26 H23 CONECT C27 4 C28 C26 H24 H25 CONECT C26 4 C28 C27 C25 H26 CONECT C25 4 C26 C9 H27 H28 CONECT C9 4 C25 C8 N10 H29 CONECT C8 4 C9 C7 H30 H3 CONECT C7 4 C8 C6 H31 H4 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H32 CONECT C2 3 C1 C3 H33 CONECT C3 3 C2 C4 H34 CONECT C4 3 C3 C5 H35 CONECT C5 3 C6 C4 H36 CONECT N10 3 C9 H37 H2 CONECT H22 1 N29 CONECT H23 1 C28 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H26 1 C26 CONECT H27 1 C25 CONECT H28 1 C25 CONECT H29 1 C9 CONECT H30 1 C8 CONECT H31 1 C7 CONECT H32 1 C1 CONECT H33 1 C2 CONECT H34 1 C3 CONECT H35 1 C4 CONECT H36 1 C5 CONECT H37 1 N10 CONECT H2 1 N10 CONECT H1 1 N29 CONECT H3 1 C8 CONECT H4 1 C7 END HET 1K7 35 HETNAM 1K7 (1S,2S)-2-[(2R)-2-azanyl-4-phenyl-butyl]cyclopropan-1-a HETNAM 2 1K7 mine FORMUL 1K7 C13 H20 N2 RESIDUE 1K9 50 CONECT FAD 1 CBE CONECT CBE 4 FAD FAE FAF CAZ CONECT FAE 1 CBE CONECT FAF 1 CBE CONECT CAZ 3 CBE CAO CAJ CONECT CAO 3 CAZ CAX H1 CONECT CAJ 3 CAZ CAG H2 CONECT CAG 3 CAJ CAI H3 CONECT CAI 3 CAG CAX H4 CONECT CAX 3 CAO CAI NAS CONECT NAS 3 CAX CAW H5 CONECT CAW 3 NAS OAA NAT CONECT OAA 1 CAW CONECT NAT 3 CAW CBB H6 CONECT CBB 3 NAT CAP CBC CONECT CAP 3 CBB CBA H7 CONECT CBA 3 CAP SBF CAL CONECT SBF 4 CBA OAB OAC NAU CONECT OAB 1 SBF CONECT OAC 1 SBF CONECT NAU 3 SBF CBD H8 CONECT CBD 4 NAU CAQ CAR H9 CONECT CAQ 4 CBD CAR H10 H11 CONECT CAR 4 CBD CAQ H12 H13 CONECT CAL 3 CBA CAM H14 CONECT CAM 3 CAL CBC H15 CONECT CBC 3 CBB CAM CAY CONECT CAY 3 CBC CAK CAN CONECT CAK 3 CAY CAH H16 CONECT CAH 3 CAK SAV H17 CONECT SAV 2 CAH CAN CONECT CAN 3 CAY SAV H18 CONECT H1 1 CAO CONECT H2 1 CAJ CONECT H3 1 CAG CONECT H4 1 CAI CONECT H5 1 NAS CONECT H6 1 NAT CONECT H7 1 CAP CONECT H8 1 NAU CONECT H9 1 CBD CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAR CONECT H13 1 CAR CONECT H14 1 CAL CONECT H15 1 CAM CONECT H16 1 CAK CONECT H17 1 CAH CONECT H18 1 CAN END HET 1K9 50 HETNAM 1K9 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[ HETNAM 2 1K9 3-(trifluoromethyl)phenyl]urea FORMUL 1K9 C21 H18 F3 N3 O3 S2 RESIDUE 1KA 15 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 O2 H2 H3 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H4 H5 CONECT C4 4 C3 O4 H6 H7 CONECT O4 2 C4 H8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 O4 END HET 1KA 15 HETNAM 1KA (2-hydroxyethoxy)acetaldehyde FORMUL 1KA C4 H8 O3 RESIDUE 1KC 26 CONECT CAS 4 CBA CBI H1 H2 CONECT CBA 3 CAS OAH OXT CONECT OAH 1 CBA CONECT OAX 2 CBI H3 CONECT CBI 4 CAS OAX CAO H35 CONECT CAO 3 CBI CAM H36 CONECT CAM 3 CAO CAP H38 CONECT CAP 4 CAM CAQ H40 H41 CONECT CAQ 4 CAP SAY H42 H43 CONECT SAY 2 CAQ CAB CONECT CAB 4 SAY H44 H45 H46 CONECT H1 1 CAS CONECT H2 1 CAS CONECT H35 1 CBI CONECT H36 1 CAO CONECT H38 1 CAM CONECT H40 1 CAP CONECT H41 1 CAP CONECT H42 1 CAQ CONECT H43 1 CAQ CONECT H44 1 CAB CONECT H45 1 CAB CONECT H46 1 CAB CONECT H3 1 OAX CONECT OXT 2 CBA HXT CONECT HXT 1 OXT END HET 1KC 26 HETNAM 1KC (3S)-7-methylsulfanyl-3-oxidanyl-hept-4-enoic acid FORMUL 1KC C8 H14 O3 S1 RESIDUE 1KG 82 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C22 H4 CONECT C3 4 C2 C4 C21 H5 CONECT C4 4 C3 C5 C6 C19 CONECT C5 4 C4 H6 H7 H8 CONECT C6 4 C4 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 C18 H13 CONECT C9 4 C8 C10 C11 C15 CONECT C10 4 C9 H14 H15 H16 CONECT C11 4 C9 C12 H17 H18 CONECT C12 4 C11 C13 H19 H20 CONECT C13 4 C12 O1 C14 H21 CONECT O1 2 C13 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 3 C9 C14 C16 CONECT C16 3 C15 C17 H25 CONECT C17 4 C16 C18 H26 H27 CONECT C18 4 C8 C17 C19 H28 CONECT C19 4 C4 C18 C20 H29 CONECT C20 4 C19 C21 H30 H31 CONECT C21 4 C3 C20 O2 H32 CONECT O2 2 C21 C22 CONECT C22 4 C2 O2 C23 H33 CONECT C23 4 C22 C24 H34 H35 CONECT C24 4 C23 C25 H36 H37 CONECT C25 4 C24 C26 C27 H38 CONECT C26 4 C25 H39 H40 H41 CONECT C27 4 C25 O3 H42 H43 CONECT O3 2 C27 C28 CONECT C28 3 O3 O4 C29 CONECT O4 1 C28 CONECT C29 4 C28 C30 H44 H45 CONECT C30 4 C29 H46 H47 H48 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 O1 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C16 CONECT H26 1 C17 CONECT H27 1 C17 CONECT H28 1 C18 CONECT H29 1 C19 CONECT H30 1 C20 CONECT H31 1 C20 CONECT H32 1 C21 CONECT H33 1 C22 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C24 CONECT H37 1 C24 CONECT H38 1 C25 CONECT H39 1 C26 CONECT H40 1 C26 CONECT H41 1 C26 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C29 CONECT H45 1 C29 CONECT H46 1 C30 CONECT H47 1 C30 CONECT H48 1 C30 END HET 1KG 82 HETNAM 1KG (3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propan HETNAM 2 1KG oate FORMUL 1KG C30 H48 O4 RESIDUE 1KH 27 CONECT O5 2 C4 H1 CONECT C4 4 O5 O4 C3 H14 CONECT O4 2 C4 H2 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 H4 CONECT C2 4 C3 O2 C1 H5 CONECT O2 2 C2 H6 CONECT C1 4 C2 O1 C1P H7 CONECT O1 2 C1 H8 CONECT C1P 4 C1 AS H9 H10 CONECT AS 4 C1P O2P O4P O3P CONECT O2P 1 AS CONECT O4P 2 AS H12 CONECT O3P 2 AS H13 CONECT H1 1 O5 CONECT H2 1 O4 CONECT H3 1 C3 CONECT H4 1 O3 CONECT H5 1 C2 CONECT H6 1 O2 CONECT H7 1 C1 CONECT H8 1 O1 CONECT H9 1 C1P CONECT H10 1 C1P CONECT H12 1 O4P CONECT H13 1 O3P CONECT H14 1 C4 END HET 1KH 27 HETNAM 1KH arsenoribose FORMUL 1KH C5 H13 As1 O8 RESIDUE 1KJ 30 CONECT OA2 2 C H1 CONECT C 3 OA2 OA1 CA CONECT OA1 1 C CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG NE H10 H11 CONECT NE 3 CD CZ H12 CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ H13 CONECT NH1 3 CZ OH H15 CONECT OH 2 NH1 C1 CONECT C1 4 OH H16 H17 H18 CONECT H1 1 OA2 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 NE CONECT H13 1 NH2 CONECT H15 1 NH1 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C1 END HET 1KJ 30 HETNAM 1KJ N~5~-(N-methoxycarbamimidoyl)-L-ornithine FORMUL 1KJ C7 H16 N4 O3 RESIDUE 1KM 29 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA SAJ H6 H7 CONECT SAJ 2 CB CAN CONECT CAN 4 SAJ PAO CAL H8 CONECT PAO 4 CAN OAG OAH OAF CONECT OAG 2 PAO H9 CONECT OAH 1 PAO CONECT OAF 2 PAO H10 CONECT CAL 4 CAN CAA OAE H11 CONECT CAA 4 CAL H12 H13 H14 CONECT OAE 2 CAL H15 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CAN CONECT H9 1 OAG CONECT H10 1 OAF CONECT H11 1 CAL CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 OAE END HET 1KM 29 HETNAM 1KM (2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl] HETNAM 2 1KM sulfanyl-propanoic acid FORMUL 1KM C6 H14 N1 O6 P1 S1 RESIDUE 1KN 33 CONECT CAP 4 OAO H1 H2 H3 CONECT OAO 2 CAP CAL CONECT CAL 3 OAO CAM CAK CONECT CAM 3 CAL CAN H4 CONECT CAN 3 CAM CAI H5 CONECT CAK 3 CAL CAJ H6 CONECT CAJ 3 CAK CAI H7 CONECT CAI 3 CAN CAJ CAC CONECT CAC 4 CAI NAD CAB H8 CONECT NAD 3 CAC CAE H9 CONECT CAE 4 NAD CAF CAA H11 CONECT CAF 4 CAE H12 H13 H14 CONECT CAA 4 CAE OAH CAB H15 CONECT OAH 2 CAA H16 CONECT CAB 4 CAC CAA OAG H17 CONECT OAG 2 CAB H18 CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAP CONECT H4 1 CAM CONECT H5 1 CAN CONECT H6 1 CAK CONECT H7 1 CAJ CONECT H8 1 CAC CONECT H9 1 NAD CONECT H11 1 CAE CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 CAF CONECT H15 1 CAA CONECT H16 1 OAH CONECT H17 1 CAB CONECT H18 1 OAG END HET 1KN 33 HETSYN 1KN N-desmethyl-4-epi-(+)-Codonopsinine HETNAM 1KN (2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3 HETNAM 2 1KN ,4-diol FORMUL 1KN C12 H17 N1 O3 RESIDUE 1KO 45 CONECT N01 2 C02 C05 CONECT C02 3 N01 C03 C11 CONECT C03 3 C02 N04 H1 CONECT N04 3 C03 C05 C06 CONECT C05 3 N01 N04 C09 CONECT C06 3 N04 N07 C12 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 H2 CONECT C09 3 C05 C08 N10 CONECT N10 3 C09 C13 H3 CONECT C11 3 C02 C19 C23 CONECT C12 3 C06 N25 O26 CONECT C13 4 N10 C14 C18 H4 CONECT C14 4 C13 N15 H5 H6 CONECT N15 3 C14 C16 H7 CONECT C16 4 N15 C17 H9 H10 CONECT C17 4 C16 C18 H11 H12 CONECT C18 4 C13 C17 H13 H14 CONECT C19 3 C11 C20 H15 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 CL CONECT C22 3 C21 C23 H17 CONECT C23 3 C11 C22 H18 CONECT CL 1 C21 CONECT N25 3 C12 H19 H20 CONECT O26 1 C12 CONECT H1 1 C03 CONECT H2 1 C08 CONECT H3 1 N10 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 N15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 N25 CONECT H20 1 N25 END HET 1KO 45 HETNAM 1KO 2-(4-chlorophenyl)-8-[(3S)-piperidin-3-ylamino]imidazo[ HETNAM 2 1KO 1,2-c]pyrimidine-5-carboxamide FORMUL 1KO C18 H19 Cl1 N6 O1 RESIDUE 1KP 18 CONECT CL1 1 C4 CONECT C4 3 CL1 C3 C5 CONECT C3 3 C4 C2 H1 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 CL C6 CONECT CL 1 C5 CONECT C6 3 C5 C1 N1 CONECT C1 3 C2 C6 C CONECT N1 3 C6 C7 H3 CONECT C7 3 N1 O1 C CONECT O1 1 C7 CONECT C 3 C1 C7 N CONECT N 2 C O CONECT O 2 N H6 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 N1 CONECT H6 1 O END HET 1KP 18 HETNAM 1KP (3E)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol HETNAM 2 1KP -2-one FORMUL 1KP C8 H4 Cl2 N2 O2 RESIDUE 1KR 84 CONECT C16 3 O17 O24 N15 CONECT O17 1 C16 CONECT O24 2 C16 C41 CONECT C41 4 O24 C18 H37 H38 CONECT C18 3 C41 C19 C23 CONECT C19 3 C18 C20 H39 CONECT C20 3 C19 C21 H40 CONECT C21 3 C20 C22 H41 CONECT C22 3 C21 C23 H42 CONECT C23 3 C18 C22 H43 CONECT N15 3 C16 C13 H36 CONECT C13 4 N15 C11 C14 H32 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT C14 4 C13 H33 H34 H35 CONECT N29 3 C28 C30 H16 CONECT C28 4 N29 C27 C26 H17 CONECT C27 4 C28 C26 H18 H19 CONECT C26 4 C28 C27 C25 H20 CONECT C25 4 C26 C9 H21 H22 CONECT C9 4 C25 C8 N10 H23 CONECT C8 4 C9 C7 H24 H1 CONECT C7 4 C8 C6 H25 H3 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H26 CONECT C2 3 C1 C3 H27 CONECT C3 3 C2 C4 H28 CONECT C4 3 C3 C5 H29 CONECT C5 3 C6 C4 H30 CONECT N10 3 C11 C9 H31 CONECT O40 1 C39 CONECT C39 3 O40 C34 H2 CONECT C34 4 C39 C35 C32 H4 CONECT C35 4 C34 C37 C36 H5 CONECT C37 4 C35 C38 H6 H7 CONECT C38 4 C37 H8 H9 H10 CONECT C36 4 C35 H11 H12 H13 CONECT C32 4 C34 O33 C30 H14 CONECT O33 2 C32 H15 CONECT C30 3 N29 C32 O31 CONECT O31 1 C30 CONECT H37 1 C41 CONECT H38 1 C41 CONECT H39 1 C19 CONECT H40 1 C20 CONECT H41 1 C21 CONECT H42 1 C22 CONECT H43 1 C23 CONECT H36 1 N15 CONECT H32 1 C13 CONECT H33 1 C14 CONECT H34 1 C14 CONECT H35 1 C14 CONECT H16 1 N29 CONECT H17 1 C28 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 C26 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C9 CONECT H24 1 C8 CONECT H25 1 C7 CONECT H26 1 C1 CONECT H27 1 C2 CONECT H28 1 C3 CONECT H29 1 C4 CONECT H30 1 C5 CONECT H31 1 N10 CONECT H1 1 C8 CONECT H3 1 C7 CONECT H2 1 C39 CONECT H4 1 C34 CONECT H5 1 C35 CONECT H6 1 C37 CONECT H7 1 C37 CONECT H8 1 C38 CONECT H9 1 C38 CONECT H10 1 C38 CONECT H11 1 C36 CONECT H12 1 C36 CONECT H13 1 C36 CONECT H14 1 C32 CONECT H15 1 O33 END HET 1KR 84 HETNAM 1KR benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formy HETNAM 2 1KR l-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-pheny HETNAM 3 1KR lbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate FORMUL 1KR C32 H43 N3 O6 RESIDUE 1KS 61 CONECT F1 1 C1 CONECT C1 3 F1 C2 C7 CONECT O1 1 C8 CONECT N1 3 C10 C8 C9 CONECT C10 4 N1 C11 C14 H1 CONECT C11 4 C10 C12 H2 H3 CONECT C12 4 C11 N2 H4 H5 CONECT C13 4 C14 N2 H6 H7 CONECT C14 4 C10 C13 H8 H9 CONECT C15 3 C16 N2 N4 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C2 3 C1 C3 H12 CONECT F2 1 C4 CONECT N2 3 C12 C13 C15 CONECT C20 3 C19 C21 H13 CONECT C21 3 C16 C20 H14 CONECT C22 3 C17 C23 N3 CONECT C23 3 C22 C24 N6 CONECT C24 3 C23 C25 H15 CONECT C25 3 C24 N5 H16 CONECT C26 4 N6 H17 H18 H19 CONECT C3 3 C2 C4 C5 CONECT F3 1 C4 CONECT N3 2 C22 N4 CONECT C4 4 F2 C3 F3 F4 CONECT F4 1 C4 CONECT N4 2 C15 N3 CONECT C5 3 C3 C6 C8 CONECT N5 2 C25 N6 CONECT C6 3 C5 C7 H20 CONECT N6 3 C23 C26 N5 CONECT C7 3 C1 C6 H21 CONECT C8 3 O1 N1 C5 CONECT C9 4 N1 H22 H23 H24 CONECT H1 1 C10 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C2 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C6 CONECT H21 1 C7 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H24 1 C9 END HET 1KS 61 HETNAM 1KS 4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)pht HETNAM 2 1KS halazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzami HETNAM 3 1KS de FORMUL 1KS C26 H24 F4 N6 O1 RESIDUE 1KT 70 CONECT O3 1 C11 CONECT C11 3 O3 C12 N10 CONECT C12 4 C11 C13 N17 H1 CONECT N10 3 C11 C9 C1 CONECT C9 4 N10 C8 H2 H3 CONECT C8 4 C9 C7 H4 H5 CONECT C7 3 C8 C6 C2 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 O2 C4 CONECT O2 2 C5 C27 CONECT C27 4 O2 H7 H8 H9 CONECT C4 3 C5 C3 H10 CONECT C3 3 C4 O1 C2 CONECT O1 2 C3 C26 CONECT C26 4 O1 H11 H12 H13 CONECT C2 3 C7 C3 C1 CONECT C1 4 N10 C2 C16 H14 CONECT C16 4 C1 C15 N17 H15 CONECT C15 4 C16 C14 H16 H17 CONECT C14 4 C15 C13 H18 H19 CONECT C13 4 C12 C14 H20 H21 CONECT N17 3 C12 C16 C18 CONECT C18 3 N17 O4 C19 CONECT O4 1 C18 CONECT C19 3 C18 O5 C20 CONECT O5 1 C19 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H22 CONECT C25 3 C20 C24 H23 CONECT C24 3 C25 O8 C23 CONECT O8 2 C24 C30 CONECT C30 4 O8 H24 H25 H26 CONECT C23 3 C24 O7 C22 CONECT O7 2 C23 C29 CONECT C29 4 O7 H27 H28 H29 CONECT C22 3 C21 C23 O6 CONECT O6 2 C22 C28 CONECT C28 4 O6 H30 H31 H32 CONECT H1 1 C12 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C6 CONECT H7 1 C27 CONECT H8 1 C27 CONECT H9 1 C27 CONECT H10 1 C4 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C1 CONECT H15 1 C16 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C21 CONECT H23 1 C25 CONECT H24 1 C30 CONECT H25 1 C30 CONECT H26 1 C30 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 END HET 1KT 70 HETNAM 1KT 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13, HETNAM 2 1KT 13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin- HETNAM 3 1KT 14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione FORMUL 1KT C28 H32 N2 O8 RESIDUE 1KU 65 CONECT C 3 O CA NAN CONECT N 3 CA CAS SAY CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAU HB HBA CONECT CAA 4 OAB HAA HAAA HAAB CONECT OAB 2 CAA CAC CONECT CAC 3 OAB CAD CAE CONECT CAD 3 CAC CAJ HAD CONECT CAE 3 CAC OAF CAH CONECT OAF 2 CAE CAG CONECT CAG 4 OAF HAG HAGA HAGB CONECT CAH 3 CAE CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAD CAI OAK CONECT OAK 2 CAJ CAL CONECT CAL 4 OAK CAM HAL HALA CONECT CAM 4 CAL NAN HAM HAMA CONECT NAN 3 C CAM CAQ CONECT CAQ 4 NAN CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 N CAR CAT HAS CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CB CAT HAU HAUA CONECT SAY 4 N OAZ OBA CBB CONECT OAZ 1 SAY CONECT OBA 1 SAY CONECT CBB 3 SAY CBC CBJ CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CBC SBE CBH CONECT SBE 2 CBD CBF CONECT CBF 3 SBE NBG HBF CONECT NBG 2 CBF CBH CONECT CBH 3 CBD NBG CBI CONECT CBI 3 CBH CBJ HBI CONECT CBJ 3 CBB CBI HBJ CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBC 1 CBC CONECT HBF 1 CBF CONECT HBI 1 CBI CONECT HBJ 1 CBJ END HET 1KU 65 HETNAM 1KU (1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-di HETNAM 2 1KU methoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-o HETNAM 3 1KU ne FORMUL 1KU C25 H29 N3 O6 S2 RESIDUE 1KV 63 CONECT CAB 4 OAS H1 H2 H3 CONECT OAS 2 CAB CBB CONECT CBB 4 OAS CAH CBA H4 CONECT CAH 4 CBB CAG H5 H6 CONECT CAG 4 CAH CAZ H7 H8 CONECT CAZ 4 CAG OAR CAO H9 CONECT OAR 2 CAZ CAA CONECT CAA 4 OAR H10 H11 H12 CONECT CAO 4 CAZ CBA H13 H14 CONECT CBA 4 CBB CAO NAQ H15 CONECT NAQ 3 CBA C H16 CONECT C 3 NAQ O CA CONECT O 1 C CONECT CA 4 C N H17 H18 CONECT N 3 CA CAK CAJ CONECT CAK 4 N CAM H20 H21 CONECT CAM 4 CAK NBD H22 H23 CONECT CAJ 4 N CAL H24 H25 CONECT CAL 4 CAJ NBD H26 H27 CONECT NBD 3 CAM CAL CAP CONECT CAP 4 NBD CAW H29 H30 CONECT CAW 3 CAP CAF CAD CONECT CAF 3 CAW CAY H31 CONECT CAY 3 CAF OAU CAX CONECT OAU 2 CAY CAI CONECT CAI 4 OAU OAT H32 H33 CONECT OAT 2 CAI CAX CONECT CAX 3 CAY OAT CAE CONECT CAE 3 CAX CAD H34 CONECT CAD 3 CAW CAE H35 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CBB CONECT H5 1 CAH CONECT H6 1 CAH CONECT H7 1 CAG CONECT H8 1 CAG CONECT H9 1 CAZ CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CBA CONECT H16 1 NAQ CONECT H17 1 CA CONECT H18 1 CA CONECT H20 1 CAK CONECT H21 1 CAK CONECT H22 1 CAM CONECT H23 1 CAM CONECT H24 1 CAJ CONECT H25 1 CAJ CONECT H26 1 CAL CONECT H27 1 CAL CONECT H29 1 CAP CONECT H30 1 CAP CONECT H31 1 CAF CONECT H32 1 CAI CONECT H33 1 CAI CONECT H34 1 CAE CONECT H35 1 CAD END HET 1KV 63 HETNAM 1KV 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S HETNAM 2 1KV ,2S,5S)-2,5-dimethoxycyclohexyl]acetamide FORMUL 1KV C22 H33 N3 O5 RESIDUE 1KX 39 CONECT C 4 C12 C13 H HA CONECT N 3 C10 C12 HN CONECT O 2 C08 H16 CONECT C01 3 N01 C02 N03 CONECT N01 2 C01 C11 CONECT C02 3 C01 N02 C10 CONECT N02 2 C02 C03 CONECT C03 3 N02 N03 H03 CONECT N03 3 C01 C03 C04 CONECT C04 4 N03 C05 C09 H04 CONECT N04 2 C10 C11 CONECT C05 3 C04 C06 H05 CONECT N05 3 C11 HN05 HN0A CONECT C06 3 C05 C07 H06 CONECT C07 4 C06 C08 C09 H07 CONECT C08 4 O C07 H08 H18 CONECT C09 4 C04 C07 H09 H09A CONECT C10 3 N C02 N04 CONECT C11 3 N01 N04 N05 CONECT C12 4 C N C13 H12 CONECT C13 4 C C12 H13 H13A CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT HN05 1 N05 CONECT HN0A 1 N05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 O CONECT H08 1 C08 CONECT H18 1 C08 END HET 1KX 39 HETSYN 1KX Abacavir HETNAM 1KX {(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl] HETNAM 2 1KX cyclopent-2-en-1-yl}methanol FORMUL 1KX C14 H18 N6 O1 RESIDUE 1KY 63 CONECT C 3 O CA NBH CONECT N 3 CA CBF SBJ CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAM HB HBA CONECT CAA 4 OAT HAA HAAA HAAB CONECT CAB 4 OAU HAB HABA HABB CONECT OAD 1 CBC CONECT OAE 1 SBJ CONECT OAF 1 SBJ CONECT CAG 3 CAH CAY HAG CONECT CAH 3 CAG CBA HAH CONECT CAI 3 CAJ CAZ HAI CONECT CAJ 3 CAI CBD HAJ CONECT CAK 3 CAY CBB HAK CONECT CAL 3 CAZ CBE HAL CONECT CAM 4 CB CAO HAM HAMA CONECT CAN 4 CAQ OAV HAN HANA CONECT CAO 4 CAM CBF HAO HAOA CONECT CAQ 4 CAN NBH HAQ HAQA CONECT CAR 4 CBF NBH HAR HARA CONECT NAS 3 CBC CBD HNAS CONECT OAT 2 CAA CBA CONECT OAU 2 CAB CBB CONECT OAV 2 CAN CAY CONECT SAW 2 CBC CBE CONECT CAY 3 CAG CAK OAV CONECT CAZ 3 CAI CAL SBJ CONECT CBA 3 CAH OAT CBB CONECT CBB 3 CAK OAU CBA CONECT CBC 3 OAD NAS SAW CONECT CBD 3 CAJ NAS CBE CONECT CBE 3 CAL SAW CBD CONECT CBF 4 N CAO CAR HBF CONECT NBH 3 C CAQ CAR CONECT SBJ 4 N OAE OAF CAZ CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HBF 1 CBF END HET 1KY 63 HETNAM 1KY 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9 HETNAM 2 1KY -diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol HETNAM 3 1KY -2(3H)-one FORMUL 1KY C24 H27 N3 O7 S2 RESIDUE 1KZ 61 CONECT CAB 4 OAU H1 H2 H3 CONECT OAU 2 CAB CBC CONECT CBC 3 OAU CAK CBB CONECT CAK 3 CBC CAZ H4 CONECT CBB 3 CBC OAT CAH CONECT OAT 2 CBB CAA CONECT CAA 4 OAT H5 H6 H7 CONECT CAH 3 CBB CAG H8 CONECT CAG 3 CAH CAZ H9 CONECT CAZ 3 CAK CAG OAW CONECT OAW 2 CAZ CAP CONECT CAP 4 OAW CAO H10 H11 CONECT CAO 4 CAP OAV H12 H13 CONECT OAV 2 CAO C CONECT C 3 OAV O CA CONECT O 1 C CONECT CA 4 C CB N H14 CONECT CB 4 CA CAM H15 H16 CONECT CAM 4 CB CAN H17 H18 CONECT CAN 4 CAM CAR H19 H20 CONECT CAR 4 CAN N H21 H22 CONECT N 3 CA CAR S1 CONECT S1 4 N OAE OAF CBA CONECT OAE 1 S1 CONECT OAF 1 S1 CONECT CBA 3 S1 CAL CAI CONECT CAL 3 CBA CBF H25 CONECT CBF 3 CAL SAX CBE CONECT SAX 2 CBF CBD CONECT CBD 3 SAX OAD NAS CONECT OAD 1 CBD CONECT NAS 3 CBD CBE H26 CONECT CBE 3 CBF NAS CAJ CONECT CAJ 3 CBE CAI H27 CONECT CAI 3 CBA CAJ H28 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAK CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAH CONECT H9 1 CAG CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CA CONECT H15 1 CB CONECT H16 1 CB CONECT H17 1 CAM CONECT H18 1 CAM CONECT H19 1 CAN CONECT H20 1 CAN CONECT H21 1 CAR CONECT H22 1 CAR CONECT H25 1 CAL CONECT H26 1 NAS CONECT H27 1 CAJ CONECT H28 1 CAI END HET 1KZ 61 HETNAM 1KZ 2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydr HETNAM 2 1KZ o-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxyla HETNAM 3 1KZ te FORMUL 1KZ C23 H26 N2 O8 S2 RESIDUE 1L1 34 CONECT C17 3 C18 O21 OXT CONECT C18 4 C17 N19 C20 H15 CONECT N19 3 C18 S28 H16 CONECT C20 4 C18 C25 H17 H18 CONECT O21 1 C17 CONECT C22 4 C23 C27 H19 H20 CONECT C23 4 C22 C24 H21 H22 CONECT C24 4 C23 C25 H23 H24 CONECT C25 4 C20 C24 C26 H25 CONECT C26 4 C25 C27 H26 H27 CONECT C27 4 C22 C26 H28 H29 CONECT S28 4 N19 N29 O30 O31 CONECT N29 3 S28 H30 H31 CONECT O30 1 S28 CONECT O31 1 S28 CONECT H15 1 C18 CONECT H16 1 N19 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H30 1 N29 CONECT H31 1 N29 CONECT OXT 2 C17 HXT CONECT HXT 1 OXT END HET 1L1 34 HETNAM 1L1 3-cyclohexyl-N-sulfamoyl-D-alanine FORMUL 1L1 C9 H18 N2 O4 S1 RESIDUE 1L2 135 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAL CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C54 4 C55 CBE H54 H54A CONECT C55 4 C54 H55 H55A H55B CONECT CAL 4 O1 CAM HAL HALA CONECT CAM 4 CAL OAN CBF HAM CONECT OAN 2 CAM CAO CONECT CAO 3 OAN OAP CAQ CONECT OAP 1 CAO CONECT CAQ 4 CAO CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAZ HAY CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 C54 CBD HBE HBEA CONECT CBF 4 CAM OBG HBF HBFA CONECT OBG 2 CBF CBH CONECT CBH 3 OBG OBI CBJ CONECT OBI 1 CBH CONECT CBJ 4 CBH CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 3 CBP CBR HBQ CONECT CBR 3 CBQ CBS HBR CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 3 CBS CBU HBT CONECT CBU 3 CBT CBV HBU CONECT CBV 4 CBU CBW HBV HBVA CONECT CBW 4 CBV CBX HBW HBWA CONECT CBX 4 CBW CBZ HBX HBXA CONECT CBZ 4 CBX CCA HBZ HBZA CONECT CCA 4 CBZ HCA HCAA HCAB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H55B 1 C55 CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBU 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCAB 1 CCA END HET 1L2 135 HETSYN 1L2 1-linoleoyl,2-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn- HETSYN 2 1L2 glycerol HETNAM 1L2 (2S)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9- HETNAM 2 1L2 enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate FORMUL 1L2 C45 H80 O10 RESIDUE 1L4 57 CONECT NAA 1 CAF CONECT CAF 2 NAA CAX CONECT CAX 3 CAF CD2 CAH CONECT CD2 3 CAX CG H1 CONECT CAH 3 CAX CAG H2 CONECT CAG 3 CAH CD1 H3 CONECT CD1 3 CAG CG H4 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA H5 H6 CONECT CA 4 CB C N H7 CONECT C 3 CA O NBE CONECT O 1 C CONECT NBE 3 C CAR CAS CONECT CAR 4 NBE CAM H8 H9 CONECT CAM 4 CAR CAN H10 H11 CONECT CAN 4 CAM CAS H12 H13 CONECT CAS 4 NBE CAN H14 H15 CONECT N 3 CA S1 H16 CONECT S1 4 N OAC OAD CBB CONECT OAC 1 S1 CONECT OAD 1 S1 CONECT CBB 3 S1 CAL CAK CONECT CAL 3 CBB CBA H19 CONECT CBA 3 CAL CAP CBC CONECT CAP 4 CBA CAO H20 H21 CONECT CAO 4 CAP NAU H22 H23 CONECT NAU 3 CAO CAQ H24 CONECT CAQ 4 NAU CBC H26 H27 CONECT CBC 3 CBA CAQ CAY CONECT CAY 3 CBC FAE CAK CONECT FAE 1 CAY CONECT CAK 3 CBB CAY H28 CONECT H1 1 CD2 CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CD1 CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CA CONECT H8 1 CAR CONECT H9 1 CAR CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAS CONECT H15 1 CAS CONECT H16 1 N CONECT H19 1 CAL CONECT H20 1 CAP CONECT H21 1 CAP CONECT H22 1 CAO CONECT H23 1 CAO CONECT H24 1 NAU CONECT H26 1 CAQ CONECT H27 1 CAQ CONECT H28 1 CAK END HET 1L4 57 HETNAM 1L4 N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)prop HETNAM 2 1L4 an-2-yl]-8-fluoro-1,2,3,4-tetrahydroisoquinoline-6-sulf HETNAM 3 1L4 onamide FORMUL 1L4 C23 H25 F1 N4 O3 S1 RESIDUE 1L5 21 CONECT C1 3 C2 C8 C CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C7 H4 CONECT C7 3 C2 C6 H5 CONECT C8 3 C1 N H6 CONECT O1 1 N CONECT N 3 C8 O1 O CONECT O 1 N CONECT C 4 C1 H7 H8 H9 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C CONECT H8 1 C CONECT H9 1 C END HET 1L5 21 HETNAM 1L5 [(1E)-1-nitroprop-1-en-2-yl]benzene FORMUL 1L5 C9 H9 N1 O2 RESIDUE 1L6 59 CONECT N3 2 N4 C2 CONECT C7 4 C5 H1 H2 H3 CONECT C6 4 C5 H4 H5 H6 CONECT C9 4 C8 H7 H8 H9 CONECT C13 3 C18 C14 H10 CONECT C20 3 C21 N19 H11 CONECT C21 3 C20 N22 H12 CONECT C8 4 C9 C5 H13 H14 CONECT C18 3 C13 C17 H15 CONECT C16 3 C17 C15 H16 CONECT C26 3 O31 C1 N27 CONECT O31 1 C26 CONECT C1 3 C26 N4 C12 CONECT N4 3 N3 C1 C10 CONECT C10 4 N4 C11 H17 H18 CONECT C11 4 C10 O25 H19 H20 CONECT O25 2 C11 H21 CONECT N27 3 C26 C28 H22 CONECT C28 4 N27 C29 H23 H24 CONECT C29 3 C28 N30 C17 CONECT N30 2 C29 C12 CONECT C12 3 C1 N30 C2 CONECT C2 3 N3 C12 C5 CONECT C5 4 C7 C6 C8 C2 CONECT C17 3 C18 C16 C29 CONECT C15 3 C16 C14 H27 CONECT C14 3 C13 C15 N19 CONECT N19 3 C20 C14 C23 CONECT C23 3 N19 C24 N22 CONECT C24 4 C23 H28 H29 H30 CONECT N22 2 C21 C23 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C13 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C18 CONECT H16 1 C16 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 O25 CONECT H22 1 N27 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H27 1 C15 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C24 END HET 1L6 59 HETNAM 1L6 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methy HETNAM 2 1L6 l-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1 HETNAM 3 1L6 ,4]diazepin-8(1H)-one FORMUL 1L6 C23 H28 N6 O2 RESIDUE 1L7 33 CONECT C10 3 C13 C09 C11 CONECT N12 1 C11 CONECT C13 3 C10 C14 H2 CONECT C15 3 C14 C16 H4 CONECT C01 3 C02 C06 H5 CONECT C02 3 C01 C03 H6 CONECT C03 3 C02 C04 H7 CONECT C04 3 C03 C05 H8 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H9 CONECT C07 4 C05 N08 H10 H11 CONECT N08 3 C07 C09 H12 CONECT C09 3 C10 N08 O20 CONECT C11 2 C10 N12 CONECT C14 3 C13 C15 C19 CONECT C16 3 C15 N17 H13 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 H14 CONECT C19 3 C14 C18 H15 CONECT O20 1 C09 CONECT H2 1 C13 CONECT H4 1 C15 CONECT H5 1 C01 CONECT H6 1 C02 CONECT H7 1 C03 CONECT H8 1 C04 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 C07 CONECT H12 1 N08 CONECT H13 1 C16 CONECT H14 1 C18 CONECT H15 1 C19 END HET 1L7 33 HETNAM 1L7 (2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide FORMUL 1L7 C16 H13 N3 O1 RESIDUE 1L8 59 CONECT FAE 1 CBG CONECT CBG 4 FAE FAF FAG CBB CONECT FAF 1 CBG CONECT FAG 1 CBG CONECT CBB 3 CBG CD2 CAJ CONECT CD2 3 CBB CG H1 CONECT CAJ 3 CBB CAH H2 CONECT CAH 3 CAJ CD1 H3 CONECT CD1 3 CAH CG H4 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA H5 H6 CONECT CA 4 CB C N H7 CONECT C 3 CA O NBF CONECT O 1 C CONECT NBF 3 C CAR CAS CONECT CAR 4 NBF CAN H8 H9 CONECT CAN 4 CAR CAO H10 H11 CONECT CAO 4 CAN CAS H12 H13 CONECT CAS 4 NBF CAO H14 H15 CONECT N 3 CA SBH H16 CONECT SBH 4 N OAB OAC CBC CONECT OAB 1 SBH CONECT OAC 1 SBH CONECT CBC 3 SBH CAM CAL CONECT CAM 3 CBC CBA H17 CONECT CBA 3 CAM CAQ CBD CONECT CAQ 4 CBA CAP H18 H19 CONECT CAP 4 CAQ NAV H20 H21 CONECT NAV 3 CAP CAT H22 CONECT CAT 4 NAV CBD H24 H25 CONECT CBD 3 CBA CAT CAZ CONECT CAZ 3 CBD FAD CAL CONECT FAD 1 CAZ CONECT CAL 3 CBC CAZ H26 CONECT H1 1 CD2 CONECT H2 1 CAJ CONECT H3 1 CAH CONECT H4 1 CD1 CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CA CONECT H8 1 CAR CONECT H9 1 CAR CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAS CONECT H15 1 CAS CONECT H16 1 N CONECT H17 1 CAM CONECT H18 1 CAQ CONECT H19 1 CAQ CONECT H20 1 CAP CONECT H21 1 CAP CONECT H22 1 NAV CONECT H24 1 CAT CONECT H25 1 CAT CONECT H26 1 CAL END HET 1L8 59 HETNAM 1L8 8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(triflu HETNAM 2 1L8 oromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquin HETNAM 3 1L8 oline-6-sulfonamide FORMUL 1L8 C23 H25 F4 N3 O3 S1 RESIDUE 1L9 173 CONECT CAZ 4 CAY H1 H2 H3 CONECT CAY 4 CAZ CAX H4 H5 CONECT CAX 4 CAY CAW H6 H7 CONECT CAW 4 CAX CAV H8 H9 CONECT CAV 4 CAW CAU H10 H11 CONECT CAU 4 CAV CAT H12 H13 CONECT CAT 4 CAU CAS H14 H15 CONECT CAS 4 CAT CAR H16 H17 CONECT CAR 4 CAS CAQ H18 H19 CONECT CAQ 4 CAR CAP H20 H21 CONECT CAP 4 CAQ CAO H22 H23 CONECT CAO 4 CAP CAN H24 H25 CONECT CAN 4 CAO CAM H26 H27 CONECT CAM 4 CAN CAL H28 H29 CONECT CAL 4 CAM CAK H30 H31 CONECT CAK 4 CAL CAJ H32 H33 CONECT CAJ 4 CAK CAI H34 H35 CONECT CAI 4 CAJ CAH H36 H37 CONECT CAH 4 CAI CAG H38 H39 CONECT CAG 4 CAH CAF H40 H41 CONECT CAF 4 CAG CAE H42 H43 CONECT CAE 4 CAF CAD H44 H45 CONECT CAD 4 CAE CAC H46 H47 CONECT CAC 4 CAD CAB H48 H49 CONECT CAB 4 CAC CAA H50 H51 CONECT CAA 3 CAB OAA N2 CONECT OAA 1 CAA CONECT N2 3 CAA C2 H52 CONECT C2 4 N2 C3 C1 H53 CONECT C3 4 C2 O3 C4 H54 CONECT O3 2 C3 H55 CONECT C4 4 C3 O4 C5 H56 CONECT O4 2 C4 H57 CONECT C5 4 C4 C6 H58 H59 CONECT C6 4 C5 C7 H60 H61 CONECT C7 4 C6 C8 H62 H63 CONECT C8 4 C7 C9 H64 H65 CONECT C9 4 C8 C10 H66 H67 CONECT C10 4 C9 C11 H68 H69 CONECT C11 4 C10 C12 H70 H71 CONECT C12 4 C11 C13 H72 H73 CONECT C13 4 C12 C14 H74 H75 CONECT C14 4 C13 C15 H76 H77 CONECT C15 4 C14 C16 H78 H79 CONECT C16 4 C15 C17 H80 H81 CONECT C17 4 C16 C18 H82 H83 CONECT C18 4 C17 H84 H85 H86 CONECT C1 4 C2 O1A H87 H88 CONECT O1A 2 C1 C1A CONECT C1A 4 O1A O6A C2A H89 CONECT O6A 2 C1A C5M CONECT C2A 4 C1A O2A C3A H90 CONECT O2A 2 C2A H91 CONECT C3A 4 C2A O3A C4A H92 CONECT O3A 2 C3A H93 CONECT C4A 4 C3A O4A C5M H94 CONECT O4A 2 C4A H95 CONECT C5M 4 O6A C4A C6A H96 CONECT C6A 4 C5M OAZ H97 H98 CONECT OAZ 2 C6A CCI CONECT CCI 3 OAZ OCK NCJ CONECT OCK 1 CCI CONECT NCJ 3 CCI CCU H99 CONECT CCU 3 NCJ CCL CCT CONECT CCL 3 CCU CCQ H100 CONECT CCQ 3 CCL CCR H101 CONECT CCR 3 CCQ CL1 CCS CONECT CL1 1 CCR CONECT CCS 3 CCR CCT H102 CONECT CCT 3 CCU CCS H103 CONECT H1 1 CAZ CONECT H2 1 CAZ CONECT H3 1 CAZ CONECT H4 1 CAY CONECT H5 1 CAY CONECT H6 1 CAX CONECT H7 1 CAX CONECT H8 1 CAW CONECT H9 1 CAW CONECT H10 1 CAV CONECT H11 1 CAV CONECT H12 1 CAU CONECT H13 1 CAU CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAQ CONECT H21 1 CAQ CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAO CONECT H25 1 CAO CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAM CONECT H29 1 CAM CONECT H30 1 CAL CONECT H31 1 CAL CONECT H32 1 CAK CONECT H33 1 CAK CONECT H34 1 CAJ CONECT H35 1 CAJ CONECT H36 1 CAI CONECT H37 1 CAI CONECT H38 1 CAH CONECT H39 1 CAH CONECT H40 1 CAG CONECT H41 1 CAG CONECT H42 1 CAF CONECT H43 1 CAF CONECT H44 1 CAE CONECT H45 1 CAE CONECT H46 1 CAD CONECT H47 1 CAD CONECT H48 1 CAC CONECT H49 1 CAC CONECT H50 1 CAB CONECT H51 1 CAB CONECT H52 1 N2 CONECT H53 1 C2 CONECT H54 1 C3 CONECT H55 1 O3 CONECT H56 1 C4 CONECT H57 1 O4 CONECT H58 1 C5 CONECT H59 1 C5 CONECT H60 1 C6 CONECT H61 1 C6 CONECT H62 1 C7 CONECT H63 1 C7 CONECT H64 1 C8 CONECT H65 1 C8 CONECT H66 1 C9 CONECT H67 1 C9 CONECT H68 1 C10 CONECT H69 1 C10 CONECT H70 1 C11 CONECT H71 1 C11 CONECT H72 1 C12 CONECT H73 1 C12 CONECT H74 1 C13 CONECT H75 1 C13 CONECT H76 1 C14 CONECT H77 1 C14 CONECT H78 1 C15 CONECT H79 1 C15 CONECT H80 1 C16 CONECT H81 1 C16 CONECT H82 1 C17 CONECT H83 1 C17 CONECT H84 1 C18 CONECT H85 1 C18 CONECT H86 1 C18 CONECT H87 1 C1 CONECT H88 1 C1 CONECT H89 1 C1A CONECT H90 1 C2A CONECT H91 1 O2A CONECT H92 1 C3A CONECT H93 1 O3A CONECT H94 1 C4A CONECT H95 1 O4A CONECT H96 1 C5M CONECT H97 1 C6A CONECT H98 1 C6A CONECT H99 1 NCJ CONECT H100 1 CCL CONECT H101 1 CCQ CONECT H102 1 CCS CONECT H103 1 CCT END HET 1L9 173 HETNAM 1L9 N-[(2S,3S,4R)-1-({6-O-[(4-chlorophenyl)carbamoyl]-alpha HETNAM 2 1L9 -D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]he HETNAM 3 1L9 xacosanamide FORMUL 1L9 C57 H103 Cl1 N2 O10 RESIDUE 1LA 172 CONECT CAZ 4 CAY H1 H2 H3 CONECT CAY 4 CAZ CAX H4 H5 CONECT CAX 4 CAY CAW H6 H7 CONECT CAW 4 CAX CAV H8 H9 CONECT CAV 4 CAW CAU H10 H11 CONECT CAU 4 CAV CAT H12 H13 CONECT CAT 4 CAU CAS H14 H15 CONECT CAS 4 CAT CAR H16 H17 CONECT CAR 4 CAS CAQ H18 H19 CONECT CAQ 4 CAR CAP H20 H21 CONECT CAP 4 CAQ CAO H22 H23 CONECT CAO 4 CAP CAN H24 H25 CONECT CAN 4 CAO CAM H26 H27 CONECT CAM 4 CAN CAL H28 H29 CONECT CAL 4 CAM CAK H30 H31 CONECT CAK 4 CAL CAJ H32 H33 CONECT CAJ 4 CAK CAI H34 H35 CONECT CAI 4 CAJ CAH H36 H37 CONECT CAH 4 CAI CAG H38 H39 CONECT CAG 4 CAH CAF H40 H41 CONECT CAF 4 CAG CAE H42 H43 CONECT CAE 4 CAF CAD H44 H45 CONECT CAD 4 CAE CAC H46 H47 CONECT CAC 4 CAD CAB H48 H49 CONECT CAB 4 CAC CAA H50 H51 CONECT CAA 3 CAB OAA N2 CONECT OAA 1 CAA CONECT N2 3 CAA C2 H52 CONECT C2 4 N2 C3 C1 H53 CONECT C3 4 C2 O3 C4 H54 CONECT O3 2 C3 H55 CONECT C4 4 C3 O4 C5 H56 CONECT O4 2 C4 H57 CONECT C5 4 C4 C6 H58 H59 CONECT C6 4 C5 C7 H60 H61 CONECT C7 4 C6 C8 H62 H63 CONECT C8 4 C7 C9 H64 H65 CONECT C9 4 C8 C10 H66 H67 CONECT C10 4 C9 C11 H68 H69 CONECT C11 4 C10 C12 H70 H71 CONECT C12 4 C11 C13 H72 H73 CONECT C13 4 C12 C14 H74 H75 CONECT C14 4 C13 C15 H76 H77 CONECT C15 4 C14 C16 H78 H79 CONECT C16 4 C15 C17 H80 H81 CONECT C17 4 C16 C18 H82 H83 CONECT C18 4 C17 H84 H85 H86 CONECT C1 4 C2 O1A H87 H88 CONECT O1A 2 C1 C1A CONECT C1A 4 O1A O6A C2A H89 CONECT O6A 2 C1A C5M CONECT C2A 4 C1A O2A C3A H90 CONECT O2A 2 C2A H91 CONECT C3A 4 C2A O3A C4A H92 CONECT O3A 2 C3A H93 CONECT C4A 4 C3A O4A C5M H94 CONECT O4A 2 C4A H95 CONECT C5M 4 O6A C4A C6A H96 CONECT C6A 4 C5M OAZ H97 H98 CONECT OAZ 2 C6A CCI CONECT CCI 3 OAZ OCK NCJ CONECT OCK 1 CCI CONECT NCJ 3 CCI CCU H99 CONECT CCU 3 NCJ CCL CCT CONECT CCL 3 CCU CCQ H100 CONECT CCQ 3 CCL N H101 CONECT N 2 CCQ CCS CONECT CCS 3 N CCT H102 CONECT CCT 3 CCU CCS H103 CONECT H1 1 CAZ CONECT H2 1 CAZ CONECT H3 1 CAZ CONECT H4 1 CAY CONECT H5 1 CAY CONECT H6 1 CAX CONECT H7 1 CAX CONECT H8 1 CAW CONECT H9 1 CAW CONECT H10 1 CAV CONECT H11 1 CAV CONECT H12 1 CAU CONECT H13 1 CAU CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAQ CONECT H21 1 CAQ CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAO CONECT H25 1 CAO CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAM CONECT H29 1 CAM CONECT H30 1 CAL CONECT H31 1 CAL CONECT H32 1 CAK CONECT H33 1 CAK CONECT H34 1 CAJ CONECT H35 1 CAJ CONECT H36 1 CAI CONECT H37 1 CAI CONECT H38 1 CAH CONECT H39 1 CAH CONECT H40 1 CAG CONECT H41 1 CAG CONECT H42 1 CAF CONECT H43 1 CAF CONECT H44 1 CAE CONECT H45 1 CAE CONECT H46 1 CAD CONECT H47 1 CAD CONECT H48 1 CAC CONECT H49 1 CAC CONECT H50 1 CAB CONECT H51 1 CAB CONECT H52 1 N2 CONECT H53 1 C2 CONECT H54 1 C3 CONECT H55 1 O3 CONECT H56 1 C4 CONECT H57 1 O4 CONECT H58 1 C5 CONECT H59 1 C5 CONECT H60 1 C6 CONECT H61 1 C6 CONECT H62 1 C7 CONECT H63 1 C7 CONECT H64 1 C8 CONECT H65 1 C8 CONECT H66 1 C9 CONECT H67 1 C9 CONECT H68 1 C10 CONECT H69 1 C10 CONECT H70 1 C11 CONECT H71 1 C11 CONECT H72 1 C12 CONECT H73 1 C12 CONECT H74 1 C13 CONECT H75 1 C13 CONECT H76 1 C14 CONECT H77 1 C14 CONECT H78 1 C15 CONECT H79 1 C15 CONECT H80 1 C16 CONECT H81 1 C16 CONECT H82 1 C17 CONECT H83 1 C17 CONECT H84 1 C18 CONECT H85 1 C18 CONECT H86 1 C18 CONECT H87 1 C1 CONECT H88 1 C1 CONECT H89 1 C1A CONECT H90 1 C2A CONECT H91 1 O2A CONECT H92 1 C3A CONECT H93 1 O3A CONECT H94 1 C4A CONECT H95 1 O4A CONECT H96 1 C5M CONECT H97 1 C6A CONECT H98 1 C6A CONECT H99 1 NCJ CONECT H100 1 CCL CONECT H101 1 CCQ CONECT H102 1 CCS CONECT H103 1 CCT END HET 1LA 172 HETNAM 1LA N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(pyridin-4-ylcarbam HETNAM 2 1LA oyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexaco HETNAM 3 1LA sanamide FORMUL 1LA C56 H103 N3 O10 RESIDUE 1LB 26 CONECT C01 4 C02 C04 C07 H011 CONECT C02 2 C01 N03 CONECT N03 1 C02 CONECT C04 3 C01 N05 O06 CONECT N05 3 C04 H051 H052 CONECT O06 1 C04 CONECT C07 4 C01 C08 H071 H072 CONECT C08 3 C07 C09 C16 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C10 N12 C15 CONECT N12 3 C11 N13 H121 CONECT N13 2 N12 C14 CONECT C14 3 N13 C15 H141 CONECT C15 3 C11 C14 C16 CONECT C16 3 C08 C15 H161 CONECT H011 1 C01 CONECT H051 1 N05 CONECT H052 1 N05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H121 1 N12 CONECT H141 1 C14 CONECT H161 1 C16 END HET 1LB 26 HETNAM 1LB (2S)-2-cyano-3-(1H-indazol-5-yl)propanamide FORMUL 1LB C11 H10 N4 O1 RESIDUE 1LC 38 CONECT O01 1 C02 CONECT C02 3 O01 C03 C16 CONECT C03 3 C02 C04 C15 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 C13 CONECT C06 4 C05 C07 H062 H061 CONECT C07 4 C06 C08 C10 H071 CONECT C08 2 C07 N09 CONECT N09 1 C08 CONECT C10 3 C07 N11 O12 CONECT N11 3 C10 H112 H111 CONECT O12 1 C10 CONECT C13 3 C05 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C03 C14 H151 CONECT C16 3 C02 C17 C24 CONECT C17 3 C16 N18 H171 CONECT N18 3 C17 C19 H181 CONECT C19 3 N18 N20 C24 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 H211 CONECT C22 3 C21 C23 H1 CONECT C23 3 C22 C24 H231 CONECT C24 3 C16 C19 C23 CONECT H041 1 C04 CONECT H062 1 C06 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H112 1 N11 CONECT H111 1 N11 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 N18 CONECT H211 1 C21 CONECT H1 1 C22 CONECT H231 1 C23 END HET 1LC 38 HETNAM 1LC (2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbony HETNAM 2 1LC l)phenyl]propanamide FORMUL 1LC C18 H14 N4 O2 RESIDUE 1LD 13 CONECT N1 3 C6 C2 H1 CONECT C6 3 N1 C5 H2 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H3 H4 CONECT C5 3 C6 C4 F CONECT F 1 C5 CONECT H1 1 N1 CONECT H2 1 C6 CONECT H3 1 N4 CONECT H4 1 N4 END HET 1LD 13 HETSYN 1LD 4-amino-5-fluoropyrimidin-2(1H)-one HETNAM 1LD 5-fluorocytosine FORMUL 1LD C4 H4 F1 N3 O1 RESIDUE 1LE 61 CONECT O01 1 C02 CONECT C02 3 O01 N03 C09 CONECT N03 3 C02 C04 H031 CONECT C04 4 N03 C05 C06 C07 CONECT C05 4 C04 H052 H053 H051 CONECT C06 4 C04 H063 H061 H062 CONECT C07 4 C04 O08 H071 H072 CONECT O08 2 C07 H081 CONECT C09 4 C02 C10 C12 H091 CONECT C10 2 C09 N11 CONECT N11 1 C10 CONECT C12 4 C09 C13 H121 H122 CONECT C13 3 C12 C14 C33 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 N17 C32 CONECT N17 3 C16 N18 H171 CONECT N18 2 N17 C19 CONECT C19 3 N18 C20 C32 CONECT C20 3 C19 C21 C31 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 O23 C25 CONECT O23 2 C22 C24 CONECT C24 4 O23 H242 H243 H241 CONECT C25 3 C22 O26 C28 CONECT O26 2 C25 C27 CONECT C27 4 O26 H272 H273 H271 CONECT C28 3 C25 O29 C31 CONECT O29 2 C28 C30 CONECT C30 4 O29 H302 H303 H301 CONECT C31 3 C20 C28 H311 CONECT C32 3 C16 C19 C33 CONECT C33 3 C13 C32 H331 CONECT H031 1 N03 CONECT H052 1 C05 CONECT H053 1 C05 CONECT H051 1 C05 CONECT H063 1 C06 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 O08 CONECT H091 1 C09 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H171 1 N17 CONECT H211 1 C21 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H241 1 C24 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H271 1 C27 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H331 1 C33 END HET 1LE 61 HETNAM 1LE (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3, HETNAM 2 1LE 4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide FORMUL 1LE C24 H28 N4 O5 RESIDUE 1LF 52 CONECT N1 3 C11 C12 H1 CONECT C10 4 N05 C09 H2 H3 CONECT C13 3 C12 C14 C18 CONECT C15 3 C14 C16 H4 CONECT C17 3 C16 C18 H5 CONECT C01 4 N01 H6 H7 H8 CONECT N01 3 C01 C02 H9 CONECT C02 3 N01 N02 N04 CONECT N02 2 C02 C03 CONECT C03 3 N02 C04 N03 CONECT C04 4 C03 H10 H11 H12 CONECT N03 2 C03 C05 CONECT C05 3 N03 N04 N05 CONECT N04 2 C02 C05 CONECT N05 3 C10 C05 C06 CONECT C06 4 N05 C07 H13 H14 CONECT C07 4 C06 C08 H15 H16 CONECT C08 4 C07 C09 C11 H17 CONECT C09 4 C10 C08 H18 H19 CONECT C11 3 N1 C08 O1 CONECT O1 1 C11 CONECT C12 4 N1 C13 H20 H21 CONECT C14 3 C13 C15 H22 CONECT C16 3 C15 C17 H23 CONECT C18 3 C13 C17 C1 CONECT C1 4 C18 F01 F02 F CONECT F01 1 C1 CONECT F02 1 C1 CONECT F 1 C1 CONECT H1 1 N1 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C15 CONECT H5 1 C17 CONECT H6 1 C01 CONECT H7 1 C01 CONECT H8 1 C01 CONECT H9 1 N01 CONECT H10 1 C04 CONECT H11 1 C04 CONECT H12 1 C04 CONECT H13 1 C06 CONECT H14 1 C06 CONECT H15 1 C07 CONECT H16 1 C07 CONECT H17 1 C08 CONECT H18 1 C09 CONECT H19 1 C09 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C14 CONECT H23 1 C16 END HET 1LF 52 HETNAM 1LF 1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(t HETNAM 2 1LF rifluoromethyl)benzyl]piperidine-4-carboxamide FORMUL 1LF C19 H23 F3 N6 O1 RESIDUE 1LG 50 CONECT C4 4 C1 C9 H41 H42 CONECT C5 3 C2 S7 N10 CONECT C6 2 C2 N11 CONECT C8 4 C3 C12 H81 H82 CONECT C13 3 N10 C14 O15 CONECT C17 3 C14 C19 CL20 CONECT C22 3 C18 C19 CL26 CONECT C28 4 N23 C30 H281 H282 CONECT C1 3 C4 C2 C3 CONECT C2 3 C5 C6 C1 CONECT C3 3 C8 C1 S7 CONECT S7 2 C5 C3 CONECT C9 4 C4 C12 H91 H92 CONECT N10 3 C5 C13 H10 CONECT N11 1 C6 CONECT C12 4 C8 C9 H121 H122 CONECT C14 3 C13 C17 C16 CONECT O15 1 C13 CONECT C16 3 C14 C18 H16 CONECT C18 3 C22 C16 S21 CONECT C19 3 C17 C22 H19 CONECT CL20 1 C17 CONECT S21 4 C18 N23 O24 O25 CONECT N23 3 C28 S21 C27 CONECT O24 1 S21 CONECT O25 1 S21 CONECT CL26 1 C22 CONECT C27 4 N23 C29 H271 H272 CONECT C29 4 C27 O31 H291 H292 CONECT C30 4 C28 O31 H301 H302 CONECT O31 2 C29 C30 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 END HET 1LG 50 HETNAM 1LG 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHE HETNAM 2 1LG N-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE FORMUL 1LG C20 H19 Cl2 N3 O4 S2 RESIDUE 1LH 57 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N5 C21 H3 CONECT N5 4 C3 C8 HN5 HN5A CONECT C8 4 N5 C10 C11 H8 CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C8 C12 H11 H11A CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 4 C16 HN17 HN1A HN1B CONECT C21 3 C3 C22 C34 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 CL2 C26 CONECT CL2 1 C24 CONECT C26 3 C24 O27 C34 CONECT O27 2 C26 C28 CONECT C28 3 O27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 3 C21 C26 F35 CONECT F35 1 C34 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H8 1 C8 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT HN1B 1 N17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET 1LH 57 HETNAM 1LH (2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fl HETNAM 2 1LH uoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium FORMUL 1LH C21 H29 Cl1 F1 N3 O2 2+ RESIDUE 1LI 72 CONECT C4 3 N6 O5 C3 CONECT C7 4 C17 C31 O18 H7 CONECT C8 4 C9 C31 H8 H8A CONECT C10 3 C11 C9 H10 CONECT C13 3 F16 C14 C12 CONECT C17 4 C7 N19 H17 H17A CONECT C20 4 C21 C24 N19 C32 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C34 H22 H22A CONECT C24 3 C20 C28 C23 CONECT C26 3 C27 C25 H26 CONECT C28 3 C24 C27 H28 CONECT F16 1 C13 CONECT C14 3 C13 C9 H14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 F15 CONECT F15 1 C11 CONECT C9 3 C8 C10 C14 CONECT C31 4 C7 C8 N6 H31 CONECT N6 3 C4 C31 HN6 CONECT O5 1 C4 CONECT C3 4 C4 H3 H3A H3B CONECT O18 2 C7 HO18 CONECT N19 3 C17 C20 HN19 CONECT C34 4 C22 C33 H34 H34A CONECT C33 4 C34 C32 H33 H33A CONECT C32 4 C20 C33 H32 H32A CONECT C23 3 C24 C25 H23 CONECT C27 3 C26 C28 C29 CONECT C25 3 C26 C23 H25 CONECT C29 4 C27 C30 C2 C1 CONECT C30 4 C29 H30 H30A H30B CONECT C2 4 C29 H2 H2A H2B CONECT C1 4 C29 H1 H1A H1B CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H31 1 C31 CONECT HN6 1 N6 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO18 1 O18 CONECT HN19 1 N19 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 1LI 72 HETNAM 1LI N-[(1S,2R)-3-{[1-(3-tert-butylphenyl)cyclohexyl]amino}- HETNAM 2 1LI 1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide FORMUL 1LI C28 H38 F2 N2 O2 RESIDUE 1LJ 45 CONECT C4 3 C5 C3 S7 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C1 H2 CONECT C10 3 C15 S7 C11 CONECT C13 3 C12 C14 N16 CONECT C15 3 C10 C14 H3 CONECT C17 3 N16 O18 N19 CONECT C20 4 C21 N19 H4 H5 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H6 CONECT C24 3 C23 N25 N27 CONECT C26 3 C21 N25 H7 CONECT C1 3 C6 C2 H8 CONECT C2 3 C1 C3 H9 CONECT C3 3 C4 C2 H10 CONECT S7 4 C4 C10 O8 O9 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H13 CONECT N16 3 C13 C17 H14 CONECT O18 1 C17 CONECT N19 3 C17 C20 H15 CONECT C23 3 C22 C24 H16 CONECT N25 2 C24 C26 CONECT N27 3 C24 H17 H18 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C15 CONECT H4 1 C20 CONECT H5 1 C20 CONECT H6 1 C22 CONECT H7 1 C26 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C14 CONECT H14 1 N16 CONECT H15 1 N19 CONECT H16 1 C23 CONECT H17 1 N27 CONECT H18 1 N27 END HET 1LJ 45 HETNAM 1LJ 1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)ph HETNAM 2 1LJ enyl]urea FORMUL 1LJ C19 H18 N4 O3 S1 RESIDUE 1LL 45 CONECT C4 4 C5 C3 O4 H1 CONECT C5 4 C4 C6 O5 H2 CONECT C6 4 C5 O6 H3 H4 CONECT O2 2 C2 H5 CONECT C2 4 O2 C3 C1 H6 CONECT C3 4 C4 C2 O3 H7 CONECT O3 2 C3 H8 CONECT O4 2 C4 H9 CONECT O6 2 C6 H10 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 SAW H11 CONECT SAW 2 C1 CAL CONECT CAL 4 SAW OAM CAQ H12 CONECT OAM 2 CAL CAN CONECT CAN 4 OAM CAU CAO H13 CONECT CAU 4 CAN OAV H14 H15 CONECT OAV 2 CAU H16 CONECT CAO 4 CAN OAT CAP H17 CONECT OAT 2 CAO H18 CONECT CAP 4 CAO OAS CAQ H19 CONECT OAS 2 CAP H20 CONECT CAQ 4 CAL CAP OAR H21 CONECT OAR 2 CAQ H22 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 O2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 O3 CONECT H9 1 O4 CONECT H10 1 O6 CONECT H11 1 C1 CONECT H12 1 CAL CONECT H13 1 CAN CONECT H14 1 CAU CONECT H15 1 CAU CONECT H16 1 OAV CONECT H17 1 CAO CONECT H18 1 OAT CONECT H19 1 CAP CONECT H20 1 OAS CONECT H21 1 CAQ CONECT H22 1 OAR END HET 1LL 45 HETSYN 1LL beta-D-talopyranosyl 1-thio-beta-D-talopyranoside HETNAM 1LL thioditaloside FORMUL 1LL C12 H22 O10 S1 RESIDUE 1LM 19 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N10 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H4 CONECT C07 3 C05 C08 N11 CONECT C08 3 C07 C09 H5 CONECT C09 3 C08 N10 H6 CONECT N10 2 C04 C09 CONECT N11 3 C07 H7 H8 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C08 CONECT H6 1 C09 CONECT H7 1 N11 CONECT H8 1 N11 END HET 1LM 19 HETNAM 1LM quinolin-4-amine FORMUL 1LM C9 H8 N2 RESIDUE 1LN 21 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 N04 H3 CONECT N04 3 C03 C05 C08 CONECT C05 3 N04 C06 N07 CONECT C06 3 C01 C05 H4 CONECT N07 3 C05 H5 H6 CONECT C08 4 N04 C09 H7 H8 CONECT C09 4 C08 O10 H9 H10 CONECT O10 2 C09 H11 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 N07 CONECT H7 1 C08 CONECT H8 1 C08 CONECT H9 1 C09 CONECT H10 1 C09 CONECT H11 1 O10 END HET 1LN 21 HETNAM 1LN 2-(2-aminopyridin-1-ium-1-yl)ethanol FORMUL 1LN C7 H11 N2 O1 1+ RESIDUE 1LP 20 CONECT O2 1 C1 CONECT C1 3 O2 C2 H1C1 CONECT C2 4 C1 C3 C1' H2 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT C1' 3 C2 C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT H1C1 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' END HET 1LP 20 HETSYN 1LP (2S)-2-PHENYLPROPANAL HETNAM 1LP TRANYLCYPROMINE FORMUL 1LP C9 H10 O1 RESIDUE 1LQ 18 CONECT CAE 3 CAB C4 H1 CONECT CAB 3 CAE CAC H2 CONECT CAC 3 CAB CAF H3 CONECT CAF 3 CAC C5 H4 CONECT C5 3 CAF C4 C6 CONECT C4 3 CAE C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H5 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAA CONECT NAA 3 C6 H6 H7 CONECT H1 1 CAE CONECT H2 1 CAB CONECT H3 1 CAC CONECT H4 1 CAF CONECT H5 1 C2 CONECT H6 1 NAA CONECT H7 1 NAA END HET 1LQ 18 HETNAM 1LQ quinazolin-4-amine FORMUL 1LQ C8 H7 N3 RESIDUE 1LR 30 CONECT OAJ 2 CAC H10 CONECT CAC 3 OAJ CAD CAB CONECT CAD 3 CAC CAG CAE CONECT CAG 3 CAD OAH OAI CONECT OAH 2 CAG H1 CONECT OAI 1 CAG CONECT CAE 3 CAD CAF H2 CONECT CAF 3 CAE CAA H3 CONECT CAA 3 CAF CAB H4 CONECT CAB 3 CAC CAA NAK CONECT NAK 3 CAB CAL H11 CONECT CAL 3 NAK OAM CAN CONECT OAM 1 CAL CONECT CAN 3 CAL CAO CAS CONECT CAO 3 CAN CAP H5 CONECT CAP 3 CAO CAQ H6 CONECT CAQ 3 CAP CAR H7 CONECT CAR 3 CAQ CAS H8 CONECT CAS 3 CAN CAR H9 CONECT H1 1 OAH CONECT H2 1 CAE CONECT H3 1 CAF CONECT H4 1 CAA CONECT H5 1 CAO CONECT H6 1 CAP CONECT H7 1 CAQ CONECT H8 1 CAR CONECT H9 1 CAS CONECT H10 1 OAJ CONECT H11 1 NAK END HET 1LR 30 HETNAM 1LR 3-(benzoylamino)-2-hydroxybenzoic acid FORMUL 1LR C14 H11 N1 O4 RESIDUE 1LS 48 CONECT C4 3 C3 N5 H1 CONECT C6 3 C1 N5 H2 CONECT C7 4 C3 N8 H3 H4 CONECT C13 3 C12 C14 H5 CONECT C15 3 C14 C16 S18 CONECT C17 3 C12 C16 H6 CONECT C22 4 N21 C23 H7 H8 CONECT C24 4 C23 C25 H9 H10 CONECT C26 4 N21 C25 H11 H12 CONECT C1 3 C6 C2 H13 CONECT C2 3 C1 C3 H14 CONECT C3 3 C4 C7 C2 CONECT N5 2 C4 C6 CONECT N8 3 C7 C9 H15 CONECT C9 3 N8 S10 N11 CONECT S10 1 C9 CONECT N11 3 C9 C12 H16 CONECT C12 3 C13 C17 N11 CONECT C14 3 C13 C15 H17 CONECT C16 3 C15 C17 H18 CONECT S18 4 C15 O19 O20 N21 CONECT O19 1 S18 CONECT O20 1 S18 CONECT N21 3 C22 C26 S18 CONECT C23 4 C22 C24 H19 H20 CONECT C25 4 C24 C26 H21 H22 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C13 CONECT H6 1 C17 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 N8 CONECT H16 1 N11 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C25 CONECT H22 1 C25 END HET 1LS 48 HETNAM 1LS 1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmet HETNAM 2 1LS hyl)thiourea FORMUL 1LS C18 H22 N4 O2 S2 RESIDUE 1LT 52 CONECT C1 3 C9 C N CONECT C2 3 S N N1 CONECT C3 3 N1 O N2 CONECT O1 1 C8 CONECT C11 3 C12 C10 H1 CONECT C12 3 C11 N4 H2 CONECT C13 3 C14 C15 N4 CONECT C14 3 C13 C10 H3 CONECT C15 4 C13 C16 C17 C18 CONECT C16 4 C15 H4 H5 H6 CONECT C17 4 C15 H7 H8 H9 CONECT C18 4 C15 F2 F F1 CONECT F2 1 C18 CONECT F 1 C18 CONECT F1 1 C18 CONECT N4 2 C12 C13 CONECT C10 3 C11 C14 C9 CONECT C9 3 C1 C10 S CONECT C 4 C1 H10 H11 H12 CONECT S 2 C2 C9 CONECT N 2 C1 C2 CONECT N1 3 C2 C3 H13 CONECT O 1 C3 CONECT N2 3 C3 C7 C4 CONECT C7 4 N2 C8 C6 H14 CONECT C8 3 O1 C7 N3 CONECT N3 3 C8 H15 H16 CONECT C6 4 C7 C5 H17 H18 CONECT C5 4 C6 C4 H19 H20 CONECT C4 4 N2 C5 H21 H22 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C14 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C CONECT H11 1 C CONECT H12 1 C CONECT H13 1 N1 CONECT H14 1 C7 CONECT H15 1 N3 CONECT H16 1 N3 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C5 CONECT H20 1 C5 CONECT H21 1 C4 CONECT H22 1 C4 END HET 1LT 52 HETNAM 1LT (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropa HETNAM 2 1LT n-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-d HETNAM 3 1LT icarboxamide FORMUL 1LT C19 H22 F3 N5 O2 S1 RESIDUE 1LU 21 CONECT OS 2 CA HOS CONECT CA 4 OS C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT HOS 1 OS CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET 1LU 21 HETNAM 1LU (2S)-2-hydroxy-4-methyl-pentanoic acid FORMUL 1LU C6 H12 O3 RESIDUE 1LW 26 CONECT C01 3 C02 C05 H011 CONECT C02 3 C01 S03 H021 CONECT S03 2 C02 C04 CONECT C04 3 S03 C05 N09 CONECT C05 3 C01 C04 C06 CONECT C06 3 C05 C07 N14 CONECT C07 3 C06 C08 C13 CONECT C08 3 C07 N09 C10 CONECT N09 2 C04 C08 CONECT C10 4 C08 C11 H101 H102 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C07 C12 H132 H131 CONECT N14 3 C06 H142 H141 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 N14 CONECT H141 1 N14 END HET 1LW 26 HETNAM 1LW 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine FORMUL 1LW C11 H12 N2 S1 RESIDUE 1LX 17 CONECT C01 3 C02 C09 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 N04 N10 CONECT N04 3 C03 C05 C08 CONECT C05 3 N04 C06 H3 CONECT C06 3 C05 N07 H4 CONECT N07 2 C06 C08 CONECT C08 3 N04 N07 C09 CONECT C09 3 C01 C08 H5 CONECT N10 3 C03 H6 H7 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 C09 CONECT H6 1 N10 CONECT H7 1 N10 END HET 1LX 17 HETNAM 1LX imidazo[1,2-a]pyridin-5-amine FORMUL 1LX C7 H7 N3 RESIDUE 1LY 17 CONECT CAC 3 CAD CAH H1 CONECT CAD 3 CAC CAI H2 CONECT CAI 3 CAD NAG NAJ CONECT NAG 2 CAI CAB CONECT CAB 3 NAG CAE H3 CONECT CAE 3 CAB NAJ H4 CONECT NAJ 3 CAI CAE CAF CONECT CAF 3 NAJ CAH H5 CONECT CAH 3 CAC CAF NAA CONECT NAA 3 CAH H6 H7 CONECT H1 1 CAC CONECT H2 1 CAD CONECT H3 1 CAB CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 NAA CONECT H7 1 NAA END HET 1LY 17 HETNAM 1LY imidazo[1,2-a]pyridin-6-amine FORMUL 1LY C7 H7 N3 RESIDUE 1LZ 19 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 N03 H2 CONECT N03 3 C02 C04 H3 CONECT C04 3 N03 C05 C09 CONECT C05 3 C01 C04 N06 CONECT N06 2 C05 C07 CONECT C07 3 N06 C08 H4 CONECT C08 3 C07 C09 C10 CONECT C09 3 C04 C08 H5 CONECT C10 4 C08 O11 H6 H7 CONECT O11 2 C10 H8 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 N03 CONECT H4 1 C07 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 O11 END HET 1LZ 19 HETNAM 1LZ 1H-pyrrolo[3,2-b]pyridin-6-ylmethanol FORMUL 1LZ C8 H8 N2 O1 RESIDUE 1M0 75 CONECT CBK 3 CBL CBI H1 CONECT CBL 3 CBK CBM H2 CONECT CBM 3 CBL CBN H3 CONECT CBN 3 CBM CBO H4 CONECT CBO 3 CBN CBI H5 CONECT CBI 3 CBK CBO CBH CONECT CBH 4 CBI NBC H6 H7 CONECT NBC 3 CBH CBB CAY CONECT CBB 3 NBC CBG CBA CONECT CBG 3 CBB CBF H8 CONECT CBF 3 CBG CBE H9 CONECT CBE 3 CBF CBD H10 CONECT CBD 3 CBE CBA H11 CONECT CBA 3 CBB CBD NAZ CONECT NAZ 2 CBA CAY CONECT CAY 3 NBC NAZ CAV CONECT CAV 3 CAY CAU CAW CONECT CAU 3 CAV CAT H12 CONECT CAT 3 CAU CAS H13 CONECT CAW 3 CAV CAX H14 CONECT CAX 3 CAW CAS H15 CONECT CAS 3 CAT CAX OAR CONECT OAR 2 CAS CAQ CONECT CAQ 4 OAR CAJ H16 H17 CONECT CAJ 4 CAQ CBJ NAI H18 CONECT CBJ 4 CAJ CBP H19 H20 CONECT CBP 3 CBJ CBQ H21 CONECT CBQ 3 CBP H23 H24 CONECT NAI 3 CAJ CAE CAH CONECT CAE 3 NAI CAF CAD CONECT CAF 3 CAE CAA H26 CONECT CAA 3 CAF CAB H27 CONECT CAB 3 CAA CAC H28 CONECT CAC 3 CAB CAD H29 CONECT CAD 3 CAE CAC NAG CONECT NAG 2 CAD CAH CONECT CAH 3 NAI NAG CAK CONECT CAK 3 CAH CAL CAP CONECT CAL 3 CAK CAM H30 CONECT CAM 3 CAL CAN H31 CONECT CAN 3 CAM CAO H32 CONECT CAO 3 CAN CAP H33 CONECT CAP 3 CAK CAO H34 CONECT H1 1 CBK CONECT H2 1 CBL CONECT H3 1 CBM CONECT H4 1 CBN CONECT H5 1 CBO CONECT H6 1 CBH CONECT H7 1 CBH CONECT H8 1 CBG CONECT H9 1 CBF CONECT H10 1 CBE CONECT H11 1 CBD CONECT H12 1 CAU CONECT H13 1 CAT CONECT H14 1 CAW CONECT H15 1 CAX CONECT H16 1 CAQ CONECT H17 1 CAQ CONECT H18 1 CAJ CONECT H19 1 CBJ CONECT H20 1 CBJ CONECT H21 1 CBP CONECT H23 1 CBQ CONECT H24 1 CBQ CONECT H26 1 CAF CONECT H27 1 CAA CONECT H28 1 CAB CONECT H29 1 CAC CONECT H30 1 CAL CONECT H31 1 CAM CONECT H32 1 CAN CONECT H33 1 CAO CONECT H34 1 CAP END HET 1M0 75 HETNAM 1M0 1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)p HETNAM 2 1M0 ent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole FORMUL 1M0 C38 H32 N4 O1 RESIDUE 1M1 37 CONECT CAS 3 CAT CAR H1 CONECT CAT 3 CAS CAU H2 CONECT CAU 3 CAT CAV H3 CONECT CAV 3 CAU NAW H4 CONECT NAW 2 CAV CAR CONECT CAR 3 CAS NAW CAQ CONECT CAQ 4 CAR NAE NAP H5 CONECT NAE 3 CAQ CAD CAA CONECT CAD 3 NAE CAI CAC CONECT CAI 3 CAD CAH H6 CONECT CAH 3 CAI CAG H7 CONECT CAG 3 CAH CAF H8 CONECT CAF 3 CAG CAC H9 CONECT CAC 3 CAD CAF NAB CONECT NAB 2 CAC CAA CONECT CAA 3 NAE NAB CAJ CONECT CAJ 3 CAA CAK CAO CONECT CAK 3 CAJ CAL H10 CONECT CAL 3 CAK CAM H11 CONECT CAM 3 CAL CAN H12 CONECT CAN 3 CAM CAO H13 CONECT CAO 3 CAJ CAN NAP CONECT NAP 3 CAQ CAO H14 CONECT H1 1 CAS CONECT H2 1 CAT CONECT H3 1 CAU CONECT H4 1 CAV CONECT H5 1 CAQ CONECT H6 1 CAI CONECT H7 1 CAH CONECT H8 1 CAG CONECT H9 1 CAF CONECT H10 1 CAK CONECT H11 1 CAL CONECT H12 1 CAM CONECT H13 1 CAN CONECT H14 1 NAP END HET 1M1 37 HETNAM 1M1 (6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quin HETNAM 2 1M1 azoline FORMUL 1M1 C19 H14 N4 RESIDUE 1M2 20 CONECT C01 4 N02 H1 H2 H3 CONECT N02 3 C01 C03 H4 CONECT C03 3 N02 N04 N11 CONECT N04 3 C03 C05 H5 CONECT C05 3 N04 C06 C10 CONECT C06 3 C05 C07 H6 CONECT C07 3 C06 C08 H7 CONECT C08 3 C07 C09 H8 CONECT C09 3 C08 C10 H9 CONECT C10 3 C05 C09 N11 CONECT N11 2 C03 C10 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 N02 CONECT H5 1 N04 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 C09 END HET 1M2 20 HETNAM 1M2 N-methyl-1H-benzimidazol-2-amine FORMUL 1M2 C8 H9 N3 RESIDUE 1M3 71 CONECT O2 1 S1 CONECT S1 4 O2 O1 N7 C21 CONECT O1 1 S1 CONECT N7 3 S1 C23 H1 CONECT C23 4 N7 C26 C25 C24 CONECT C26 4 C23 H2 H3 H4 CONECT C25 4 C23 H5 H6 H7 CONECT C24 4 C23 H8 H9 H10 CONECT C21 3 S1 C20 C22 CONECT C20 3 C21 C19 H11 CONECT C19 3 C20 C18 H12 CONECT C18 3 C19 C17 H13 CONECT C22 3 C21 C17 H14 CONECT C17 3 C18 C22 N1 CONECT N1 3 C17 C1 H15 CONECT C1 3 N1 N3 C2 CONECT N3 2 C1 C4 CONECT C4 3 N3 N2 N4 CONECT N2 2 C4 C3 CONECT C3 3 N2 C2 H16 CONECT C2 3 C1 C3 C5 CONECT C5 4 C2 H17 H18 H19 CONECT N4 3 C4 C6 H20 CONECT C6 3 N4 C11 C7 CONECT C11 3 C6 C10 H21 CONECT C10 3 C11 C9 H22 CONECT C9 3 C10 C8 N5 CONECT C8 3 C9 C7 H23 CONECT C7 3 C6 C8 H24 CONECT N5 3 C9 C15 C12 CONECT C15 4 N5 C14 H25 H26 CONECT C14 4 C15 N6 H27 H28 CONECT N6 3 C14 C16 C13 CONECT C16 4 N6 H30 H31 H32 CONECT C13 4 N6 C12 H33 H34 CONECT C12 4 N5 C13 H35 H36 CONECT H1 1 N7 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C25 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C20 CONECT H12 1 C19 CONECT H13 1 C18 CONECT H14 1 C22 CONECT H15 1 N1 CONECT H16 1 C3 CONECT H17 1 C5 CONECT H18 1 C5 CONECT H19 1 C5 CONECT H20 1 N4 CONECT H21 1 C11 CONECT H22 1 C10 CONECT H23 1 C8 CONECT H24 1 C7 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H30 1 C16 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C13 CONECT H34 1 C13 CONECT H35 1 C12 CONECT H36 1 C12 END HET 1M3 71 HETNAM 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl HETNAM 2 1M3 )phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide FORMUL 1M3 C26 H35 N7 O2 S1 RESIDUE 1M4 36 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O10 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 BR1 CONECT C6 3 C1 C5 H3 CONECT C7 4 C1 C8 C11 N14 CONECT C8 4 C7 C9 H4 H5 CONECT C9 4 C8 O10 C18 C19 CONECT O10 2 C2 C9 CONECT C11 3 C7 N12 O15 CONECT N12 3 C11 C13 C17 CONECT C13 3 N12 N14 N16 CONECT N14 2 C7 C13 CONECT O15 1 C11 CONECT N16 3 C13 H6 H7 CONECT C17 4 N12 H8 H9 H10 CONECT BR1 1 C5 CONECT C18 4 C9 H11 H12 H13 CONECT C19 4 C9 H14 H15 H16 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 N16 CONECT H7 1 N16 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 END HET 1M4 36 HETNAM 1M4 (4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro HETNAM 2 1M4 [chromene-4,4'-imidazol]-5'(1'H)-one FORMUL 1M4 C14 H16 Br1 N3 O2 RESIDUE 1M5 46 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H3 CONECT O7 2 C4 C8 CONECT C8 4 O7 C9 C12 C13 CONECT C9 4 C8 C10 H4 H5 CONECT C10 4 C5 C9 C14 N17 CONECT C11 3 C1 C21 C25 CONECT C12 4 C8 H6 H7 H8 CONECT C13 4 C8 H9 H10 H11 CONECT C14 3 C10 N15 O19 CONECT N15 3 C14 C16 C20 CONECT C16 3 N15 N17 N18 CONECT N17 2 C10 C16 CONECT N18 3 C16 H12 H13 CONECT O19 1 C14 CONECT C20 4 N15 H14 H15 H16 CONECT C21 3 C11 C22 H17 CONECT C22 3 C21 C23 CL1 CONECT C23 3 C22 C24 H18 CONECT C24 3 C23 C25 H19 CONECT C25 3 C11 C24 H20 CONECT CL1 1 C22 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 N18 CONECT H13 1 N18 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C25 END HET 1M5 46 HETNAM 1M5 (4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-d HETNAM 2 1M5 ihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one FORMUL 1M5 C20 H20 Cl1 N3 O2 RESIDUE 1M6 47 CONECT C1 3 C2 C6 C15 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H3 CONECT O7 2 C4 C8 CONECT C8 4 O7 C9 C24 C25 CONECT C9 4 C8 C10 H4 H5 CONECT C10 4 C5 C9 C11 N14 CONECT C11 3 C10 N12 O23 CONECT N12 3 C11 C13 C16 CONECT C13 3 N12 N14 N17 CONECT N14 2 C10 C13 CONECT C15 3 C1 C18 C22 CONECT C16 4 N12 H6 H7 H8 CONECT N17 3 C13 H9 H10 CONECT C18 3 C15 C19 H11 CONECT C19 3 C18 C20 C26 CONECT C20 3 C19 C21 H12 CONECT C21 3 C20 C22 H13 CONECT C22 3 C15 C21 H14 CONECT O23 1 C11 CONECT C24 4 C8 H15 H16 H17 CONECT C25 4 C8 H18 H19 H20 CONECT C26 2 C19 N27 CONECT N27 1 C26 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 N17 CONECT H10 1 N17 CONECT H11 1 C18 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C25 END HET 1M6 47 HETNAM 1M6 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetr HETNAM 2 1M6 ahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile FORMUL 1M6 C21 H20 N4 O2 RESIDUE 1M7 46 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H3 CONECT C7 4 C4 C8 H4 H5 CONECT C8 4 C7 C9 C24 C25 CONECT C9 4 C8 C10 H6 H7 CONECT C10 4 C5 C9 C12 N15 CONECT C11 3 C1 C19 C23 CONECT C12 3 C10 N13 O16 CONECT N13 3 C12 C14 C17 CONECT C14 3 N13 N15 N18 CONECT N15 2 C10 C14 CONECT O16 1 C12 CONECT C17 4 N13 H8 H9 H10 CONECT N18 3 C14 H11 H12 CONECT C19 3 C11 N20 H13 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 H14 CONECT N22 2 C21 C23 CONECT C23 3 C11 N22 H15 CONECT C24 4 C8 H16 H17 H18 CONECT C25 4 C8 H19 H20 H21 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 N18 CONECT H12 1 N18 CONECT H13 1 C19 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C25 END HET 1M7 46 HETNAM 1M7 (4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4 HETNAM 2 1M7 '-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-on HETNAM 3 1M7 e FORMUL 1M7 C19 H21 N5 O1 RESIDUE 1M8 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 N8 CONECT C7 4 C5 H4 H5 H6 CONECT N8 3 C6 C15 H7 CONECT C9 3 C2 N10 O11 CONECT N10 3 C9 C12 H8 CONECT O11 1 C9 CONECT C12 4 N10 C13 C14 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C12 C13 H12 H13 CONECT C15 3 N8 C16 O21 CONECT C16 3 C15 C17 S20 CONECT C17 3 C16 C18 H14 CONECT C18 3 C17 C19 H15 CONECT C19 3 C18 S20 C22 CONECT S20 2 C16 C19 CONECT O21 1 C15 CONECT C22 3 C19 C23 C27 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 C25 H17 CONECT C25 3 C24 C26 H18 CONECT C26 3 C25 C27 H19 CONECT C27 3 C22 C26 CL1 CONECT CL1 1 C27 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 N8 CONECT H8 1 N10 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C26 END HET 1M8 47 HETNAM 1M8 5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methyl HETNAM 2 1M8 phenyl]thiophene-2-carboxamide FORMUL 1M8 C22 H19 Cl1 N2 O2 S1 RESIDUE 1M9 61 CONECT C1 4 C2 C6 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C4 C28 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C1 C5 C7 H10 CONECT C7 3 C6 O8 N10 CONECT O8 1 C7 CONECT C9 4 N10 C29 C30 H11 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H13 CONECT C16 3 C11 C15 H14 CONECT C17 3 C12 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H15 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 H19 CONECT C26 3 C21 C25 C27 CONECT C27 4 C26 F31 F32 F33 CONECT C28 4 C3 H20 H21 H22 CONECT C29 4 C9 H23 H24 H25 CONECT C30 4 C9 H26 H27 H28 CONECT F31 1 C27 CONECT F32 1 C27 CONECT F33 1 C27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C9 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 O19 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 C30 CONECT H28 1 C30 END HET 1M9 61 HETNAM 1M9 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)ami HETNAM 2 1M9 no}-5-[2-(trifluoromethyl)phenoxy]benzoic acid FORMUL 1M9 C25 H28 F3 N1 O4 RESIDUE 1MA 40 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 HN61 CONECT N1 3 C6 CM1 C2 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H2 1 C2 END HET 1MA 40 HETNAM 1MA 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL 1MA C11 H16 N5 O7 P1 RESIDUE 1MB 43 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H4 H5 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H6 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H8 CONECT C16 3 C11 C15 H9 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 N22 C26 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 H12 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C25 END HET 1MB 43 HETNAM 1MB 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2 HETNAM 2 1MB -yl]oxy}quinazolin-4(1H)-one FORMUL 1MB C21 H12 F5 N3 O2 RESIDUE 1MC 16 CONECT N3 2 C4 C2 CONECT C4 3 N3 N4 C5 CONECT N1 3 CN1 C2 C6 CONECT CN1 4 N1 H11 H12 H13 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H11 1 CN1 CONECT H12 1 CN1 CONECT H13 1 CN1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 1MC 16 HETNAM 1MC 1-METHYLCYTOSINE FORMUL 1MC C5 H7 N3 O1 RESIDUE 1MD 47 CONECT C1 3 C2 C4 C14 CONECT C2 3 C1 C3 C15 CONECT C3 3 C2 N4 C13 CONECT N4 2 C3 C6 CONECT C4 3 C1 C6 C9 CONECT C6 3 N4 C4 C5 CONECT C5 4 C6 N1 H1 H2 CONECT N1 3 C5 C9 C10 CONECT C9 3 C4 N1 O1 CONECT C10 4 N1 C7 H3 H4 CONECT C7 3 C10 N2 O2 CONECT C13 4 C3 H5 H6 H7 CONECT C14 3 C1 C17 C21 CONECT C15 4 C2 N16 H8 H9 CONECT N16 3 C15 H10 H11 CONECT C17 3 C14 C18 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C18 C20 CL2 CONECT C20 3 C19 C21 H15 CONECT C21 3 C14 C20 CL1 CONECT CL1 1 C21 CONECT CL2 1 C19 CONECT N2 3 C7 C25 C8 CONECT C25 4 N2 H16 H17 H18 CONECT O2 1 C7 CONECT O1 1 C9 CONECT C8 4 N2 H19 H20 H21 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 N16 CONECT H11 1 N16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C20 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C8 CONECT H20 1 C8 CONECT H21 1 C8 END HET 1MD 47 HETNAM 1MD 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-ox HETNAM 2 1MD o-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimeth HETNAM 3 1MD ylacetamide FORMUL 1MD C19 H20 Cl2 N4 O2 RESIDUE 1ME 20 CONECT CAN 4 SAM HAN1 HAN2 HAN3 CONECT SAM 2 CAN CAK CONECT CAK 4 SAM CAO CAJ HAK CONECT CAO 4 CAK HAO1 HAO2 HAO3 CONECT CAJ 4 CAK CAP NAI HAJ CONECT CAP 3 CAJ OAR OAQ CONECT OAR 2 CAP HAR CONECT OAQ 1 CAP CONECT NAI 3 CAJ HAI H2 CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT HAK 1 CAK CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAJ 1 CAJ CONECT HAI 1 NAI CONECT HAR 1 OAR CONECT H2 1 NAI END HET 1ME 20 HETNAM 1ME (2S)-2-AMINO-3-METHYLSULFANYL-BUTANOIC ACID FORMUL 1ME C5 H11 N1 O2 S1 RESIDUE 1MF 86 CONECT OAD 2 CBK H1 CONECT CBK 3 OAD OAB CBP CONECT OAB 1 CBK CONECT CBP 3 CBK CAU CAT CONECT CAU 3 CBP CAM H2 CONECT CAM 3 CAU CBM H3 CONECT CAT 3 CBP CAL H4 CONECT CAL 3 CAT CBM H5 CONECT CBM 3 CAM CAL CBG CONECT CBG 4 CBM NBU H6 H7 CONECT NBU 3 CBG CBD CBE CONECT CBD 4 NBU CBA H9 H10 CONECT CBA 4 CBD CAZ H11 H12 CONECT CAZ 4 CBA CBB H13 H14 CONECT CBB 4 CAZ CBJ H15 H16 CONECT CBJ 3 CBB OAC OAA CONECT OAC 1 CBJ CONECT OAA 2 CBJ H17 CONECT CBE 4 NBU CBC H18 H19 CONECT CBC 4 CBE CBS H20 H21 CONECT CBS 3 CBC CAP CBT CONECT CAP 3 CBS CAH H22 CONECT CAH 3 CAP CAI H23 CONECT CAI 3 CAH CAQ H24 CONECT CAQ 3 CAI CBT H25 CONECT CBT 3 CBS CAQ OBH CONECT OBH 2 CBT CBF CONECT CBF 4 OBH CBL H26 H27 CONECT CBL 3 CBF CAO CAN CONECT CAO 3 CBL CAW H28 CONECT CAW 3 CAO CBQ H29 CONECT CBQ 3 CAW CAV CBR CONECT CAV 3 CBQ CAN H30 CONECT CAN 3 CBL CAV H31 CONECT CBR 3 CBQ CAY CAX CONECT CAY 3 CBR CAS H32 CONECT CAS 3 CAY CBO H33 CONECT CBO 3 CAS CAR OBI CONECT CAR 3 CBO CAX H34 CONECT CAX 3 CBR CAR H35 CONECT OBI 2 CBO CBN CONECT CBN 3 OBI CAJ CAK CONECT CAJ 3 CBN CAF H36 CONECT CAF 3 CAJ CAE H37 CONECT CAE 3 CAF CAG H38 CONECT CAG 3 CAE CAK H39 CONECT CAK 3 CBN CAG H40 CONECT H1 1 OAD CONECT H2 1 CAU CONECT H3 1 CAM CONECT H4 1 CAT CONECT H5 1 CAL CONECT H6 1 CBG CONECT H7 1 CBG CONECT H9 1 CBD CONECT H10 1 CBD CONECT H11 1 CBA CONECT H12 1 CBA CONECT H13 1 CAZ CONECT H14 1 CAZ CONECT H15 1 CBB CONECT H16 1 CBB CONECT H17 1 OAA CONECT H18 1 CBE CONECT H19 1 CBE CONECT H20 1 CBC CONECT H21 1 CBC CONECT H22 1 CAP CONECT H23 1 CAH CONECT H24 1 CAI CONECT H25 1 CAQ CONECT H26 1 CBF CONECT H27 1 CBF CONECT H28 1 CAO CONECT H29 1 CAW CONECT H30 1 CAV CONECT H31 1 CAN CONECT H32 1 CAY CONECT H33 1 CAS CONECT H34 1 CAR CONECT H35 1 CAX CONECT H36 1 CAJ CONECT H37 1 CAF CONECT H38 1 CAE CONECT H39 1 CAG CONECT H40 1 CAK END HET 1MF 86 HETNAM 1MF 4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)met HETNAM 2 1MF hoxy]phenyl}ethyl)amino]methyl}benzoic acid FORMUL 1MF C40 H39 N1 O6 RESIDUE 1MG 41 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 CM1 C2 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 1MG 41 HETNAM 1MG 1N-METHYLGUANOSINE-5'-MONOPHOSPHATE FORMUL 1MG C11 H16 N5 O8 P1 RESIDUE 1MH 22 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA C6 H5 H6 CONECT C6 3 CB C7 C11 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C6 C10 H10 CONECT O1 2 C H11 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 O1 END HET 1MH 22 HETNAM 1MH 3-pyridin-3-yl-L-alanine FORMUL 1MH C8 H10 N2 O2 RESIDUE 1MJ 17 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 N03 H2 CONECT N03 3 C02 C04 H3 CONECT C04 3 N03 C05 C09 CONECT C05 3 C01 C04 N06 CONECT N06 2 C05 C07 CONECT C07 3 N06 C08 H4 CONECT C08 3 C07 C09 C10 CONECT C09 3 C04 C08 H5 CONECT C10 3 C08 O11 H7 CONECT O11 1 C10 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 N03 CONECT H4 1 C07 CONECT H5 1 C09 CONECT H7 1 C10 END HET 1MJ 17 HETNAM 1MJ 1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde FORMUL 1MJ C8 H6 N2 O1 RESIDUE 1MK 51 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 S1 N2 CONECT N1 3 C1 C5 OS1 CONECT C7 3 C8 C12 N2 CONECT S1 2 C6 OS1 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 F1 CONECT C11 3 C10 C12 H7 CONECT C12 3 C7 C11 H8 CONECT C13 4 OS1 C14 C18 C19 CONECT C14 4 OS1 C13 C15 H201 CONECT C15 4 OS1 C14 C16 H211 CONECT C16 4 OS1 C15 C17 C20 CONECT C17 4 OS1 C16 C18 H221 CONECT N2 3 C6 C7 H12 CONECT C18 4 OS1 C13 C17 H231 CONECT C19 4 C13 H14 H15 H16 CONECT C20 4 C16 C21 C22 H17 CONECT C21 4 C20 H18 H19 H20 CONECT C22 4 C20 H21 H22 H23 CONECT F1 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H12 1 N2 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H201 1 C14 CONECT H211 1 C15 CONECT H221 1 C17 CONECT H231 1 C18 CONECT CL1 1 OS1 END HET 1MK 51 HETNAM 1MK chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbo HETNAM 2 1MK thioamide)osmium(II) FORMUL 1MK C22 H23 Cl1 F1 N2 Os1 S1 RESIDUE 1ML 76 CONECT C01 3 C02 C06 C14 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 O07 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 N17 CONECT O07 2 C03 C08 CONECT C08 3 O07 C09 C13 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 N30 CONECT C12 3 C11 C13 H6 CONECT C13 3 C08 C12 H7 CONECT C14 3 C01 O15 O16 CONECT O15 2 C14 H8 CONECT O16 1 C14 CONECT N17 3 C06 C18 C21 CONECT C18 4 N17 C19 C20 H9 CONECT C19 4 C18 H10 H11 H12 CONECT C20 4 C18 H13 H14 H15 CONECT C21 3 N17 C23 O22 CONECT C23 4 C21 C24 C28 H16 CONECT O22 1 C21 CONECT C24 4 C23 C25 H17 H18 CONECT C25 4 C24 C26 H19 H20 CONECT C26 4 C25 C27 C29 H21 CONECT C27 4 C26 C28 H22 H23 CONECT C28 4 C23 C27 H24 H25 CONECT C29 4 C26 H26 H27 H28 CONECT N30 3 C11 C31 H29 CONECT C31 3 N30 O32 C33 CONECT O32 1 C31 CONECT C33 3 C31 C34 C38 CONECT C34 3 C33 C35 H30 CONECT C35 3 C34 C36 H31 CONECT C36 3 C35 C37 O39 CONECT C37 3 C36 C38 H32 CONECT C38 3 C33 C37 H33 CONECT O39 2 C36 C40 CONECT C40 4 O39 H34 H35 H36 CONECT H1 1 C02 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 O15 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 N30 CONECT H30 1 C34 CONECT H31 1 C35 CONECT H32 1 C37 CONECT H33 1 C38 CONECT H34 1 C40 CONECT H35 1 C40 CONECT H36 1 C40 END HET 1ML 76 HETNAM 1ML 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-met HETNAM 2 1ML hylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid FORMUL 1ML C32 H36 N2 O6 RESIDUE 1MM 41 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C11 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 H3 CONECT S7 4 C2 N8 O7A O7B CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 N10 O9 CONECT N10 3 C9 C2' H10 CONECT C2' 3 N10 N1' N3' CONECT N1' 2 C2' C6' CONECT C6' 3 N1' N5' C7' CONECT N5' 2 C6' C4' CONECT C4' 3 N5' N3' O4' CONECT N3' 2 C2' C4' CONECT O7A 1 S7 CONECT O7B 1 S7 CONECT O9 1 C9 CONECT C11 3 C1 O12 O11 CONECT O12 2 C11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT O11 1 C11 CONECT O4' 2 C4' C5' CONECT C5' 4 O4' H5'1 H5'2 H5'3 CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET 1MM 41 HETSYN 1MM METSULFURON METHYL HETNAM 1MM METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)AMI HETNAM 2 1MM NO]CARBONYL}AMINO)SULFONYL]BENZOATE FORMUL 1MM C14 H15 N5 O6 S1 RESIDUE 1MN 50 CONECT C3 3 C2 C6 H1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 BR1 C4 CONECT BR1 1 C1 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 N1 C18 H5 CONECT N1 3 C7 C8 C9 CONECT C8 4 N1 H6 H7 H8 CONECT C9 3 N1 O1 C10 CONECT O1 1 C9 CONECT C10 4 C9 C11 O2 H9 CONECT C11 4 C10 C12 H10 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C12 C16 H16 CONECT O2 2 C10 C18 CONECT C18 4 C7 O2 C19 H17 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 BR2 C23 CONECT BR2 1 C22 CONECT C23 3 C22 C24 H20 CONECT C24 3 C19 C23 H21 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C23 CONECT H21 1 C24 END HET 1MN 50 HETNAM 1MN (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorp HETNAM 2 1MN holin-3-one FORMUL 1MN C24 H21 Br2 N1 O2 RESIDUE 1MO 50 CONECT C3 3 C2 C6 H1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 CL1 C4 CONECT CL1 1 C1 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 N1 C18 H5 CONECT N1 3 C7 C8 C9 CONECT C8 4 N1 H6 H7 H8 CONECT C9 3 N1 O1 C10 CONECT O1 1 C9 CONECT C10 4 C9 C11 O2 H9 CONECT C11 4 C10 C12 H10 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C12 C16 H16 CONECT O2 2 C10 C18 CONECT C18 4 C7 O2 C19 H17 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 CL2 C23 CONECT CL2 1 C22 CONECT C23 3 C22 C24 H20 CONECT C24 3 C19 C23 H21 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C23 CONECT H21 1 C24 END HET 1MO 50 HETNAM 1MO (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmor HETNAM 2 1MO pholin-3-one FORMUL 1MO C24 H21 Cl2 N1 O2 RESIDUE 1MQ 60 CONECT C3 3 C2 C6 H1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 CL1 C4 CONECT CL1 1 C1 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 N1 C18 H5 CONECT N1 3 C7 C8 C9 CONECT C8 4 N1 C25 C26 H6 CONECT C9 3 N1 O1 C10 CONECT O1 1 C9 CONECT C10 4 C9 C11 O2 H7 CONECT C11 4 C10 C12 H8 H9 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C15 3 C14 C16 F1 CONECT C16 3 C15 C17 H12 CONECT C17 3 C12 C16 H13 CONECT O2 2 C10 C18 CONECT C18 4 C7 O2 C19 H14 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H15 CONECT C21 3 C20 C22 H16 CONECT C22 3 C21 CL2 C23 CONECT CL2 1 C22 CONECT C23 3 C22 C24 H17 CONECT C24 3 C19 C23 H18 CONECT C25 3 C8 C27 H19 CONECT C26 3 C8 O3 O4 CONECT O3 1 C26 CONECT O4 2 C26 H20 CONECT C27 3 C25 C28 H21 CONECT C28 4 C27 H22 H23 H24 CONECT F1 1 C15 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 O4 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C28 END HET 1MQ 60 HETNAM 1MQ (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluo HETNAM 2 1MQ robenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid FORMUL 1MQ C28 H24 Cl2 F1 N1 O4 RESIDUE 1MR 17 CONECT CAA 4 NAG HAA1 HAA2 HAA3 CONECT NAG 3 CAA CAH HNAG CONECT CAH 3 NAG CAE CAF CONECT CAE 3 CAH CAC HAE CONECT CAC 3 CAE CAB HAC CONECT CAB 3 CAC CAD HAB CONECT CAD 3 CAB CAF HAD CONECT CAF 3 CAH CAD HAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HNAG 1 NAG CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAF 1 CAF END HET 1MR 17 HETNAM 1MR N-METHYLANILINE FORMUL 1MR C7 H9 N1 RESIDUE 1MS 34 CONECT O8 1 N7 CONECT N7 3 O8 O9 C1 CONECT O9 1 N7 CONECT C1 3 N7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 S10 CONECT S10 4 C2 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 S10 C14 HN13 CONECT C14 3 N13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C18 HN16 CONECT C18 3 N16 N17 N19 CONECT N17 2 C18 C23 CONECT C23 3 N17 C22 H23 CONECT C22 3 C23 C20 H22 CONECT C20 3 C22 C21 N19 CONECT C21 4 C20 H21 H21A H21B CONECT N19 2 C18 C20 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN13 1 N13 CONECT HN16 1 N16 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 1MS 34 HETNAM 1MS N-[(4-methylpyrimidin-2-yl)carbamoyl]-2-nitrobenzenesul HETNAM 2 1MS fonamide FORMUL 1MS C12 H11 N5 O5 S1 RESIDUE 1MT 63 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C3 CONECT C2 3 C1 C6 F1 CONECT C3 3 C1 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C2 C5 C7 CONECT C7 4 C6 C8 C18 H4 CONECT C8 4 C7 C15 N4 H5 CONECT C9 4 C10 C18 N4 H6 CONECT C10 4 C9 C11 H7 H8 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 H9 H10 H11 CONECT C13 4 C11 H12 H13 H14 CONECT C14 4 C11 H15 H16 H17 CONECT C15 3 C8 O1 N1 CONECT O1 1 C15 CONECT N1 3 C15 C17 H18 CONECT C17 4 N1 C16 H19 H20 CONECT C18 4 C7 C9 C19 C25 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H21 CONECT C21 3 C20 C22 H22 CONECT C22 3 C21 CL2 C23 CONECT CL2 1 C22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 N2 CONECT N2 3 C24 C25 H24 CONECT C25 3 C18 N2 O2 CONECT O2 1 C25 CONECT F1 1 C2 CONECT C16 4 C17 N3 H25 H26 CONECT N3 3 C16 H27 H28 CONECT N4 3 C8 C9 H30 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 N1 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C23 CONECT H24 1 N2 CONECT H25 1 C16 CONECT H26 1 C16 CONECT H27 1 N3 CONECT H28 1 N3 CONECT H30 1 N4 END HET 1MT 63 HETNAM 1MT (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro HETNAM 2 1MT -2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihy HETNAM 3 1MT drospiro[indole-3,3'-pyrrolidine]-5'-carboxamide FORMUL 1MT C25 H29 Cl2 F1 N4 O2 RESIDUE 1MU 36 CONECT CAI 3 CAK CAS H1 CONECT CAK 3 CAI CAT H2 CONECT CAT 3 CAK CAQ CAL CONECT CAQ 3 CAT OAE OAA CONECT OAE 2 CAQ H3 CONECT OAA 1 CAQ CONECT CAL 3 CAT CAJ H4 CONECT CAJ 3 CAL CAS H5 CONECT CAS 3 CAI CAJ CAN CONECT CAN 4 CAS CAM H6 H7 CONECT CAM 4 CAN NAO H8 H9 CONECT NAO 3 CAM SAW H10 CONECT SAW 4 NAO OAC OAD CAU CONECT OAC 1 SAW CONECT OAD 1 SAW CONECT CAU 3 SAW CAH CAV CONECT CAH 3 CAU CAG H11 CONECT CAG 3 CAH SAP H12 CONECT SAP 2 CAG CAV CONECT CAV 3 CAU SAP CAR CONECT CAR 3 CAV OAF OAB CONECT OAF 2 CAR H13 CONECT OAB 1 CAR CONECT H1 1 CAI CONECT H2 1 CAK CONECT H3 1 OAE CONECT H4 1 CAL CONECT H5 1 CAJ CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 NAO CONECT H11 1 CAH CONECT H12 1 CAG CONECT H13 1 OAF END HET 1MU 36 HETNAM 1MU 3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carb HETNAM 2 1MU oxylic acid FORMUL 1MU C14 H13 N1 O6 S2 RESIDUE 1MV 41 CONECT OAU 1 PAS CONECT PAS 4 OAU OAV OAW CAR CONECT OAV 2 PAS H1 CONECT OAW 2 PAS H2 CONECT CAR 4 PAS PAT NAJ H3 CONECT PAT 4 CAR OAX OAZ OAY CONECT OAX 1 PAT CONECT OAZ 2 PAT H4 CONECT OAY 2 PAT H5 CONECT NAJ 3 CAR C4 H6 CONECT C4 3 NAJ N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H7 CONECT N1 2 C2 C6 CONECT C6 3 N1 SAE C5 CONECT SAE 2 C6 CAD CONECT C5 3 C4 C6 CAC CONECT CAC 3 C5 CAD H8 CONECT CAD 3 SAE CAC CAK CONECT CAK 3 CAD CAL CAP CONECT CAL 3 CAK CAM H10 CONECT CAM 3 CAL CAN H11 CONECT CAN 3 CAM CAQ CAO CONECT CAQ 4 CAN H12 H13 H14 CONECT CAO 3 CAN CAP H15 CONECT CAP 3 CAK CAO H16 CONECT H1 1 OAV CONECT H2 1 OAW CONECT H3 1 CAR CONECT H4 1 OAZ CONECT H5 1 OAY CONECT H6 1 NAJ CONECT H7 1 C2 CONECT H8 1 CAC CONECT H10 1 CAL CONECT H11 1 CAM CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAQ CONECT H15 1 CAO CONECT H16 1 CAP END HET 1MV 41 HETNAM 1MV ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino} HETNAM 2 1MV methanediyl)bis(phosphonic acid) FORMUL 1MV C14 H15 N3 O6 P2 S1 RESIDUE 1MW 39 CONECT CAI 3 CAK CAT H1 CONECT CAK 3 CAI CAU H2 CONECT CAU 3 CAK CAR CAL CONECT CAR 3 CAU OAE OAA CONECT OAE 2 CAR H3 CONECT OAA 1 CAR CONECT CAL 3 CAU CAJ H4 CONECT CAJ 3 CAL CAT H5 CONECT CAT 3 CAI CAJ CAO CONECT CAO 4 CAT CAM H6 H7 CONECT CAM 4 CAO CAN H8 H9 CONECT CAN 4 CAM NAP H10 H11 CONECT NAP 3 CAN SAX H12 CONECT SAX 4 NAP OAC OAD CAV CONECT OAC 1 SAX CONECT OAD 1 SAX CONECT CAV 3 SAX CAH CAW CONECT CAH 3 CAV CAG H13 CONECT CAG 3 CAH SAQ H14 CONECT SAQ 2 CAG CAW CONECT CAW 3 CAV SAQ CAS CONECT CAS 3 CAW OAF OAB CONECT OAF 2 CAS H15 CONECT OAB 1 CAS CONECT H1 1 CAI CONECT H2 1 CAK CONECT H3 1 OAE CONECT H4 1 CAL CONECT H5 1 CAJ CONECT H6 1 CAO CONECT H7 1 CAO CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 NAP CONECT H13 1 CAH CONECT H14 1 CAG CONECT H15 1 OAF END HET 1MW 39 HETNAM 1MW 3-{[3-(4-carboxyphenyl)propyl]sulfamoyl}thiophene-2-car HETNAM 2 1MW boxylic acid FORMUL 1MW C15 H15 N1 O6 S2 RESIDUE 1MX 43 CONECT C 3 N N1 N2 CONECT N 3 C HN HNA CONECT O 1 C1 CONECT C1 3 O N1 C2 CONECT N1 3 C C1 HN1 CONECT O1 1 C6 CONECT C2 3 C1 C3 N4 CONECT N2 2 C C3 CONECT O2 1 C9 CONECT C3 3 C2 N2 N3 CONECT N3 2 C3 C4 CONECT C4 3 N3 C5 C6 CONECT N4 2 C2 C5 CONECT C5 3 C4 N4 H5 CONECT N5 3 C6 C7 HN5 CONECT C6 3 O1 C4 N5 CONECT N6 3 C8 C9 HN6 CONECT C7 4 N5 C8 H7 H7A CONECT N7 3 C9 C10 HN7 CONECT C8 4 N6 C7 H8 H8A CONECT C9 3 O2 N6 N7 CONECT C10 3 N7 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT HN 1 N CONECT HNA 1 N CONECT HN1 1 N1 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 1MX 43 HETNAM 1MX 2-amino-4-oxo-N-{2-[(phenylcarbamoyl)amino]ethyl}-3,4-d HETNAM 2 1MX ihydropteridine-7-carboxamide FORMUL 1MX C16 H16 N8 O3 RESIDUE 1MY 53 CONECT C20 3 C19 C10 H1 CONECT C19 3 C20 CL2 C18 CONECT CL2 1 C19 CONECT C18 3 C19 C17 H2 CONECT C17 3 C18 C16 H3 CONECT C16 3 C17 C10 H4 CONECT C10 3 C20 C16 C6 CONECT C6 4 C10 O1 C5 H5 CONECT O1 2 C6 C7 CONECT C7 4 O1 C21 C8 H6 CONECT C21 4 C7 C22 H7 H8 CONECT C22 3 C21 O5 O4 CONECT O5 2 C22 H9 CONECT O4 1 C22 CONECT C8 3 C7 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C1 C5 CONECT C1 4 N1 C3 C2 H10 CONECT C3 4 C1 C4 H11 H12 CONECT C4 4 C3 H13 H14 H15 CONECT C2 4 C1 O3 H16 H17 CONECT O3 2 C2 H18 CONECT C5 4 C6 N1 C9 H19 CONECT C9 3 C5 C11 C15 CONECT C11 3 C9 C12 H20 CONECT C12 3 C11 C13 H21 CONECT C13 3 C12 CL1 C14 CONECT CL1 1 C13 CONECT C14 3 C13 C15 H22 CONECT C15 3 C9 C14 H23 CONECT H1 1 C20 CONECT H2 1 C18 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 O5 CONECT H10 1 C1 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 C2 CONECT H17 1 C2 CONECT H18 1 O3 CONECT H19 1 C5 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C14 CONECT H23 1 C15 END HET 1MY 53 HETNAM 1MY {(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2 HETNAM 2 1MY S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid FORMUL 1MY C22 H23 Cl2 N1 O5 RESIDUE 1MZ 13 CONECT N1 3 C2 C5 CM1 CONECT C2 3 N1 N3 H2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 END HET 1MZ 13 HETNAM 1MZ 1-METHYLIMIDAZOLE FORMUL 1MZ C4 H7 N2 1+ RESIDUE 1N0 40 CONECT O20 1 C15 CONECT C15 3 O20 C16 N14 CONECT C16 4 C15 C17 H1 H17 CONECT C17 4 C16 C18 H2 H18 CONECT C18 3 C17 O19 N14 CONECT O19 1 C18 CONECT N14 3 C15 C18 C13 CONECT C13 4 N14 C12 H3 H4 CONECT C12 4 C13 C11 H5 H6 CONECT C11 4 C12 C10 H7 H8 CONECT C10 4 C11 C9 H9 H10 CONECT C9 4 C10 C8 H11 H12 CONECT C8 4 C9 N4 H13 H14 CONECT N4 3 C8 C3 C5 CONECT C3 3 N4 O7 C2 CONECT O7 1 C3 CONECT C2 4 C3 C1 H15 H19 CONECT C5 3 N4 O6 C1 CONECT O6 1 C5 CONECT C1 4 C2 C5 H16 H20 CONECT H1 1 C16 CONECT H2 1 C17 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C2 CONECT H16 1 C1 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C2 CONECT H20 1 C1 END HET 1N0 40 HETSYN 1N0 bis(maleimido)hexane, bound form HETNAM 1N0 1,1'-hexane-1,6-diyldipyrrolidine-2,5-dione FORMUL 1N0 C14 H20 N2 O4 RESIDUE 1N1 59 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 S CONECT C3 3 C2 N2 O CONECT N6 3 C20 C17 C18 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C4 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C12 N N4 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N3 N5 CONECT C14 3 C15 N3 N4 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 N5 C17 H161 H162 CONECT C19 4 N5 C18 H191 H192 CONECT C20 4 N6 C21 H201 H202 CONECT C21 4 C20 O1 H211 H212 CONECT N 3 C11 C HN CONECT C 3 N N1 S CONECT N1 2 C1 C CONECT S 2 C2 C CONECT N2 3 C3 C4 HN2 CONECT C4 3 C9 N2 C5 CONECT C5 3 C4 C6 CL CONECT C6 3 C7 C5 H6 CONECT CL 1 C5 CONECT O 1 C3 CONECT N3 2 C13 C14 CONECT N4 2 C11 C14 CONECT N5 3 C13 C16 C19 CONECT C17 4 N6 C16 H171 H172 CONECT C18 4 N6 C19 H181 H182 CONECT O1 2 C21 HO1 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN 1 N CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO1 1 O1 END HET 1N1 59 HETSYN 1N1 Dasatinib HETNAM 1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PI HETNAM 2 1N1 PERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOL HETNAM 3 1N1 E-5-CARBOXAMIDE FORMUL 1N1 C22 H26 Cl1 N7 O2 S1 RESIDUE 1N3 55 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H6 CONECT C8 3 C3 C7 H7 CONECT C9 3 C6 N10 N13 CONECT N10 3 C9 C11 H8 CONECT C11 3 N10 C12 N17 CONECT C12 3 C11 N13 C14 CONECT N13 2 C9 C12 CONECT C14 3 C12 C15 N19 CONECT C15 3 C14 C16 BR1 CONECT C16 3 C15 N17 H10 CONECT N17 2 C11 C16 CONECT BR1 1 C15 CONECT N19 3 C14 C20 H11 CONECT C20 4 N19 C21 H12 H13 CONECT C21 4 C20 C22 H14 H15 CONECT C22 4 C21 N23 H16 H17 CONECT N23 3 C22 C24 H18 CONECT C24 3 N23 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C27 C28 C29 CONECT C27 4 C26 C28 H19 H20 CONECT C28 4 C26 C27 H21 H22 CONECT C29 4 C26 N30 H23 H24 CONECT N30 3 C29 H25 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 N10 CONECT H10 1 C16 CONECT H11 1 N19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 N23 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 N30 CONECT H26 1 N30 END HET 1N3 55 HETNAM 1N3 1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-i HETNAM 2 1N3 midazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarb HETNAM 3 1N3 oxamide FORMUL 1N3 C21 H25 Br1 N6 O2 RESIDUE 1N4 27 CONECT CAA 4 CAG H1 H2 H3 CONECT CAG 4 CAA CAH H4 H5 CONECT CAH 4 CAG CAK H6 H7 CONECT CAK 3 CAH CAF CAL CONECT CAF 3 CAK NAI H8 CONECT NAI 2 CAF NAN CONECT NAN 3 NAI OAE CAL CONECT OAE 2 NAN H9 CONECT CAL 3 CAK NAN CA CONECT CA 4 CAL C N H10 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H11 CONECT N 3 CA H12 H13 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAG CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAH CONECT H8 1 CAF CONECT H9 1 OAE CONECT H10 1 CA CONECT H11 1 O CONECT H12 1 N CONECT H13 1 N END HET 1N4 27 HETNAM 1N4 (2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic HETNAM 2 1N4 acid FORMUL 1N4 C8 H13 N3 O3 RESIDUE 1N5 26 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H3 H3A CONECT O4 2 C4 HO4 CONECT C7 4 C6 O7 H7 H7A CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C7 C5 H6 H6A CONECT O2 2 C2 HO2 CONECT O7 2 C7 HO7 CONECT O1A 2 C1 HO1A CONECT O1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2 1 O2 CONECT HO7 1 O7 CONECT HO1A 1 O1A END HET 1N5 26 HETNAM 1N5 (2R,4S)-2,4,7-trihydroxyheptanoic acid FORMUL 1N5 C7 H14 O5 RESIDUE 1N6 51 CONECT FAC 1 CBD CONECT CBD 4 FAC FAD FAE CAV CONECT FAD 1 CBD CONECT FAE 1 CBD CONECT CAV 3 CBD CAK CAI CONECT CAK 3 CAV CAU H1 CONECT CAI 3 CAV CAF H2 CONECT CAF 3 CAI CAH H3 CONECT CAH 3 CAF CAU H4 CONECT CAU 3 CAK CAH NAR CONECT NAR 3 CAU C6 H5 CONECT C6 3 NAR N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 CAY C4 CONECT CAY 3 C5 OAB NAT CONECT OAB 1 CAY CONECT NAT 3 CAY CAG H23 CONECT CAG 3 NAT CAJ H6 CONECT CAJ 3 CAG C4 H7 CONECT C4 3 C5 CAJ N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 NAS CONECT NAS 3 C2 CBC H9 CONECT CBC 4 NAS CAN CAO H10 CONECT CAN 4 CBC CAL H11 H12 CONECT CAL 4 CAN CBB H13 H14 CONECT CBB 4 CAL NAA CAM H15 CONECT NAA 3 CBB H16 H17 CONECT CAM 4 CBB CAO H19 H20 CONECT CAO 4 CBC CAM H21 H22 CONECT H1 1 CAK CONECT H2 1 CAI CONECT H3 1 CAF CONECT H4 1 CAH CONECT H5 1 NAR CONECT H6 1 CAG CONECT H7 1 CAJ CONECT H9 1 NAS CONECT H10 1 CBC CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CBB CONECT H16 1 NAA CONECT H17 1 NAA CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAO CONECT H22 1 CAO CONECT H23 1 NAT END HET 1N6 51 HETNAM 1N6 2-[(trans-4-aminocyclohexyl)amino]-4-{[3-(trifluorometh HETNAM 2 1N6 yl)phenyl]amino}pyrido[4,3-d]pyrimidin-5(6H)-one FORMUL 1N6 C20 H21 F3 N6 O1 RESIDUE 1N7 102 CONECT C1 4 C2 C12 H1 H2 CONECT C2 4 C1 C11 C15 C19 CONECT C3 4 C4 C19 H3 H4 CONECT C4 4 C3 C5 O4 H5 CONECT C5 4 C4 C6 C9 C10 CONECT C6 4 C5 C7 C18 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C5 C8 C20 H11 CONECT C10 4 C5 H12 H13 H14 CONECT C11 4 C2 H15 H16 H17 CONECT C12 4 C1 C13 H18 H19 CONECT C13 4 C12 C14 O2 H20 CONECT C14 4 C13 C15 H21 H22 CONECT C15 4 C2 C14 C16 H23 CONECT C16 4 C15 C17 H24 H25 CONECT C17 4 C16 C18 O3 H26 CONECT C18 4 C6 C17 C19 H27 CONECT C19 4 C2 C3 C18 H28 CONECT C20 4 C9 C21 C22 H29 CONECT C21 4 C20 H30 H31 H32 CONECT C22 4 C20 C23 H33 H34 CONECT C23 4 C22 C24 H35 H36 CONECT C24 3 C23 N1 O1 CONECT N1 3 C24 H41 C25 CONECT O1 1 C24 CONECT O2 2 C13 H43 CONECT O3 2 C17 H44 CONECT O4 2 C4 H45 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 C15 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C17 CONECT H27 1 C18 CONECT H28 1 C19 CONECT H29 1 C20 CONECT H30 1 C21 CONECT H31 1 C21 CONECT H32 1 C21 CONECT H33 1 C22 CONECT H34 1 C22 CONECT H35 1 C23 CONECT H36 1 C23 CONECT H41 1 N1 CONECT H43 1 O2 CONECT H44 1 O3 CONECT H45 1 O4 CONECT C25 4 N1 C26 H37 H38 CONECT C26 4 C25 C27 H39 H40 CONECT C27 4 C26 N2 H42 H46 CONECT N2 4 C27 C28 C29 C30 CONECT C28 4 N2 C31 H47 H48 CONECT C29 4 N2 H49 H50 H51 CONECT C30 4 N2 H52 H53 H54 CONECT C31 4 C28 C32 O5 H55 CONECT C32 4 C31 S1 H56 H57 CONECT O5 2 C31 H58 CONECT S1 4 C32 O7 O8 O6 CONECT O7 1 S1 CONECT O8 2 S1 H59 CONECT O6 1 S1 CONECT H37 1 C25 CONECT H38 1 C25 CONECT H39 1 C26 CONECT H40 1 C26 CONECT H42 1 C27 CONECT H46 1 C27 CONECT H47 1 C28 CONECT H48 1 C28 CONECT H49 1 C29 CONECT H50 1 C29 CONECT H51 1 C29 CONECT H52 1 C30 CONECT H53 1 C30 CONECT H54 1 C30 CONECT H55 1 C31 CONECT H56 1 C32 CONECT H57 1 C32 CONECT H58 1 O5 CONECT H59 1 O8 END HET 1N7 102 HETSYN 1N7 2-hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3beta,5beta,7bet HETSYN 2 1N7 a,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}pr HETSYN 3 1N7 opyl)propan-1-aminium HETNAM 1N7 CHAPSO FORMUL 1N7 C32 H59 N2 O8 S1 1+ RESIDUE 1N8 72 CONECT C22 3 C23 C24 H22 CONECT C23 3 C22 C11 H23 CONECT C11 3 C23 C14 C12 CONECT C14 3 C11 N3 O1 CONECT N3 3 C14 C15 HN3 CONECT C15 3 N3 C20 C16 CONECT C20 3 C15 C19 N4 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 C21 CONECT C16 3 C15 C17 H16 CONECT C21 4 C17 F1 F2 F3 CONECT F1 1 C21 CONECT F2 1 C21 CONECT F3 1 C21 CONECT O1 1 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C24 C8 CONECT C24 3 C22 C13 C25 CONECT C25 4 C24 H251 H252 H253 CONECT N4 3 C20 C26 HN4 CONECT C26 3 N4 C27 O2 CONECT C27 4 C26 N6 H271 H272 CONECT N6 3 C27 C28 C29 CONECT C28 4 N6 C30 H281 H282 CONECT C29 4 N6 C5 H291 H292 CONECT C30 4 C28 H301 H302 H303 CONECT C5 4 C29 H51 H52 H53 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 N5 C10 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N2 CONECT C7 3 C3 C8 H7 CONECT C8 3 C13 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 H10 CONECT N2 3 C6 C1 HN2 CONECT C1 4 N2 H11 H12A H13 CONECT O2 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN4 1 N4 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 END HET 1N8 72 HETSYN 1N8 AMINOQUINAZOLINE 36 HETNAM 1N8 N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHEN HETNAM 2 1N8 YL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMID HETNAM 3 1N8 E FORMUL 1N8 C30 H31 F3 N6 O2 RESIDUE 1N9 96 CONECT C13 3 N1 N3 N4 CONECT N1 2 C13 C19 CONECT C19 3 N1 C20 N6 CONECT C20 3 C19 C5 H20 CONECT C5 3 C20 N3 H5 CONECT N3 2 C13 C5 CONECT N4 3 C13 C9 HN4 CONECT C9 3 N4 C18 C24 CONECT N6 3 C19 C10 C12 CONECT C10 3 N6 C11 C14 CONECT C11 3 C10 C17 O4 CONECT C12 3 N6 O1 O2 CONECT C14 3 C10 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O3 CONECT C17 3 C11 C16 H17 CONECT C18 3 C9 C21 H18 CONECT C21 3 C18 C22 O7 CONECT C22 3 C21 C23 O5 CONECT C23 3 C22 C24 O6 CONECT C24 3 C9 C23 H24 CONECT O1 2 C12 C25 CONECT C25 3 O1 C26 C30 CONECT C26 3 C25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 C31 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C26 H321 H322 H323 CONECT O6 2 C23 C33 CONECT C33 4 O6 H331 H332 H333 CONECT O2 1 C12 CONECT O3 2 C16 C37 CONECT O4 2 C11 C36 CONECT C36 4 O4 H361 H362 H363 CONECT C37 4 O3 H371 H372 H373 CONECT O5 2 C22 C7 CONECT C7 4 O5 C8 H71 H72 CONECT C8 4 C7 C35 H81 H82 CONECT C35 4 C8 N5 H351 H352 CONECT O7 2 C21 C34 CONECT C34 4 O7 H341 H342 H343 CONECT C1 4 N2 C6 H11 H12 CONECT N2 3 C1 C3 C2 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C35 C4 C6 CONECT C6 4 C1 N5 H61 H62 CONECT C2 4 N2 H21 H22 H23 CONECT H20 1 C20 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET 1N9 96 HETNAM 1N9 2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPER HETNAM 2 1N9 AZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMET HETNAM 3 1N9 HOXYPHENYL)CARBAMATE FORMUL 1N9 C37 H46 N6 O7 RESIDUE 1NA 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT CM 4 O1 HM1 HM2 HM3 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 CM CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 1NA 33 HETSYN 1NA 1NA HETNAM 1NA N-ACETYL-O-METHYL-D-GLUCOSAMINE FORMUL 1NA C9 H17 N1 O6 RESIDUE 1NB 28 CONECT C7 4 C8 C27 C30 H7 CONECT C8 4 C7 C9 C29 H8 CONECT C9 4 C8 C26 H91 H92 CONECT C17 3 C27 C19 H17 CONECT O5 1 C30 CONECT O4 2 C29 HO4 CONECT C26 4 C9 C28 H261 H262 CONECT C29 4 C8 O4 C28 H29 CONECT C27 4 C7 C17 H271 H272 CONECT C28 4 C26 C29 H281 H282 CONECT C19 3 C17 H191 H192 CONECT C30 3 C7 O5 H30 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H17 1 C17 CONECT HO4 1 O4 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H30 1 C30 END HET 1NB 28 HETSYN 1NB GR143783 HETNAM 1NB 2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL FORMUL 1NB C10 H16 O2 RESIDUE 1ND 46 CONECT O 1 C15 CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT N1 2 C2 N2 CONECT C2 3 C1 N1 C8 CONECT F2 1 C1 CONECT N2 3 N1 C3 C9 CONECT C3 3 N2 C4 C8 CONECT F3 1 C1 CONECT N3 3 C15 C16 C19 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C2 C3 C7 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 O N3 C12 CONECT C16 4 N3 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 N3 C18 H19 H19A CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 END HET 1ND 46 HETNAM 1ND 1-[4-(1-PYRROLIDINYLCARBONYL)PHENYL]-3-(TRIFLUOROMETHYL HETNAM 2 1ND )-4,5,6,7-TETRAHYDRO-1H-INDAZOLE FORMUL 1ND C19 H20 F3 N3 O1 RESIDUE 1NE 42 CONECT C1 4 N2 H11C H12C H13C CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H31C H32C H33C CONECT C4 3 N2 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT N12 3 C9 N13 C20 CONECT N13 2 N12 C14 CONECT C14 3 N13 C15 C21 CONECT C15 3 C14 C16 C20 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 N12 C15 C19 CONECT C21 4 C14 F22 F23 F24 CONECT F22 1 C21 CONECT F23 1 C21 CONECT F24 1 C21 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET 1NE 42 HETNAM 1NE N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO- HETNAM 2 1NE 1H-INDAZOL-1-YL]BENZAMIDE FORMUL 1NE C17 H18 F3 N3 O1 RESIDUE 1NF 46 CONECT C1 3 F1 C2 C6 CONECT F1 1 C1 CONECT N1 3 C7 C8 C11 CONECT O1 1 C11 CONECT C2 3 C1 C3 H2 CONECT F2 1 C19 CONECT N2 3 C3 N3 C18 CONECT C3 3 C2 N2 C4 CONECT F3 1 C19 CONECT N3 2 N2 C12 CONECT C4 3 C3 C5 H4 CONECT F4 1 C19 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 N1 C6 H7 H7A CONECT C8 4 N1 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 N1 O1 C10 CONECT C12 3 N3 C13 C19 CONECT C13 3 C12 C14 C18 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 3 N2 C13 C17 CONECT C19 4 F2 F3 F4 C12 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET 1NF 46 HETNAM 1NF N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO- HETNAM 2 1NF 1H-INDAZOL-1-YL]BENZAMIDE FORMUL 1NF C19 H19 F4 N3 O1 RESIDUE 1NG 49 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 N6 C13 CONECT N6 2 C5 N7 CONECT N7 3 N6 C8 C14 CONECT C8 3 N7 C9 C13 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C5 C8 C12 CONECT C14 3 N7 C15 C27 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C26 CONECT C18 4 C17 C19 H18 H18A CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C25 CONECT C22 4 N21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N21 C24 H25 H25A CONECT C26 3 C17 C27 H26 CONECT C27 3 C14 C26 H27 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 1NG 49 HETNAM 1NG 1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUO HETNAM 2 1NG ROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE FORMUL 1NG C20 H22 F3 N3 O1 RESIDUE 1NH 65 CONECT C4 4 C1 H41 H42 H43 CONECT C1 3 C4 C3 C2 CONECT C3 4 C1 C5 H31 H32 CONECT C5 4 C3 C7 H51 H52 CONECT C7 3 C5 C6 H7 CONECT C6 3 C7 C8 C9 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 O8 H91 H92 CONECT O8 2 C9 C11 CONECT C11 4 O8 C17 H111 H112 CONECT C17 3 C11 C18 C16 CONECT C18 3 C17 C12 H18 CONECT C12 3 C18 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C16 C15 CONECT C16 3 C17 C14 H16 CONECT C15 3 C14 O9 C19 CONECT O9 1 C15 CONECT C19 3 C15 C24 C20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT C2 3 C1 C10 H2 CONECT C10 4 C2 O3 H101 H102 CONECT O3 2 C10 P2 CONECT P2 4 O3 O7 O1 O2 CONECT O7 1 P2 CONECT O1 2 P2 HO1 CONECT O2 2 P2 P1 CONECT P1 4 O2 O4 O5 O6 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 P1 HO6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET 1NH 65 HETNAM 1NH (2E,6E)-8-[(3-BENZOYLBENZYL)OXY]-3,7-DIMETHYLOCTA-2,6-D HETNAM 2 1NH IENYL TRIHYDROGEN DIPHOSPHATE FORMUL 1NH C24 H30 O9 P2 RESIDUE 1NI 116 CONECT C1 4 C2 H11 H12 H13A CONECT C2 3 C1 O3 N4 CONECT C7 3 C8 C11 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C7 C12 C13 CONECT C12 3 C10 C11 C14 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 H16 CONECT C20 4 C21 N19 C23 H20 CONECT C21 3 C20 N26 O22 CONECT C24 4 C23 H241 H242 H243 CONECT N26 3 C21 C27 HNQ CONECT C27 4 N26 C32 C28 H27 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C27 C33 O34 H32 CONECT C33 4 C32 C35 H331 H332 CONECT C35 3 C33 O36 N37 CONECT O3 1 C2 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 C17 H5 CONECT C6 4 C7 C5 H61 H62 CONECT C17 3 C5 O18 N19 CONECT O18 1 C17 CONECT N19 3 C20 C17 HNJ CONECT O22 1 C21 CONECT C23 4 C20 C24 C25 H23 CONECT C25 4 C23 H251 H252 H253 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C30 C31 C28 H29 CONECT O34 2 C32 HOY CONECT O36 1 C35 CONECT N37 3 C35 C38 HN3 CONECT C38 4 N37 C39 C41 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT C41 3 C38 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 HN' CONECT C44 4 N43 C45 C56 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 3 C45 C47 C50 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C51 H49 CONECT C50 3 C46 C51 C52 CONECT C51 3 C49 C50 C53 CONECT C52 3 C50 C54 H52 CONECT C53 3 C51 C55 H53 CONECT C54 3 C52 C55 H54 CONECT C55 3 C53 C54 H55 CONECT C56 3 C44 O57 N58 CONECT O57 1 C56 CONECT N58 3 C56 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HNQ 1 N26 CONECT H27 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HNJ 1 N19 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT HOY 1 O34 CONECT HN3 1 N37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HN' 1 N43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT HN1 1 N58 CONECT HN2 1 N58 END HET 1NI 116 HETSYN 1NI LP-130 HETNAM 1NI 4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-YL-PROPIONYLAMINO)-3 HETNAM 2 1NI -METHYL-BUTYRYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACID HETNAM 3 1NI [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PROP HETNAM 4 1NI YL]-AMIDE FORMUL 1NI C45 H58 N6 O7 RESIDUE 1NJ 70 CONECT O1 1 C2 CONECT C2 3 O1 N3 C21 CONECT N3 3 C2 C5 H1 CONECT C5 3 N3 C6 C19 CONECT C6 3 C5 C8 H2 CONECT C8 3 C6 C10 H3 CONECT C10 3 C8 C11 C17 CONECT C11 3 C10 N12 N15 CONECT N12 3 C11 H4 H5 CONECT N15 2 C11 H6 CONECT C17 3 C10 C19 H7 CONECT C19 3 C5 C17 H8 CONECT C21 3 C2 N22 C33 CONECT N22 2 C21 C23 CONECT C23 3 N22 O24 C29 CONECT O24 2 C23 C25 CONECT C25 4 O24 H9 H10 H11 CONECT C29 3 C23 C31 H12 CONECT C31 3 C29 C33 H13 CONECT C33 3 C21 C31 C34 CONECT C34 3 C33 C35 C39 CONECT C35 3 C34 C37 H14 CONECT C37 3 C35 C46 H15 CONECT C39 3 C34 C40 C44 CONECT C40 3 C39 O41 O43 CONECT O41 1 C40 CONECT O43 2 C40 H16 CONECT C44 3 C39 C46 H17 CONECT C46 3 C37 C44 C47 CONECT C47 3 C46 O48 N49 CONECT O48 1 C47 CONECT N49 3 C47 C51 H18 CONECT C51 4 N49 C53 C58 H19 CONECT C53 4 C51 O56 H20 H21 CONECT O56 2 C53 H22 CONECT C58 4 C51 C59 C63 C67 CONECT C59 4 C58 H23 H24 H25 CONECT C63 4 C58 H26 H27 H28 CONECT C67 4 C58 H29 H30 H31 CONECT H1 1 N3 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 N12 CONECT H5 1 N12 CONECT H6 1 N15 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C25 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 C29 CONECT H13 1 C31 CONECT H14 1 C35 CONECT H15 1 C37 CONECT H16 1 O43 CONECT H17 1 C44 CONECT H18 1 N49 CONECT H19 1 C51 CONECT H20 1 C53 CONECT H21 1 C53 CONECT H22 1 O56 CONECT H23 1 C59 CONECT H24 1 C59 CONECT H25 1 C59 CONECT H26 1 C63 CONECT H27 1 C63 CONECT H28 1 C63 CONECT H29 1 C67 CONECT H30 1 C67 CONECT H31 1 C67 END HET 1NJ 70 HETNAM 1NJ 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridi HETNAM 2 1NJ n-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carba HETNAM 3 1NJ moyl}benzoic acid FORMUL 1NJ C28 H31 N5 O6 RESIDUE 1NK 72 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H4 H5 H6 CONECT C4 4 C2 H7 H8 H9 CONECT C5 4 C2 C6 N8 H10 CONECT C6 4 C5 O7 H11 H12 CONECT O7 2 C6 H13 CONECT N8 3 C5 C9 H14 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H15 CONECT C13 3 C12 C14 H16 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H17 CONECT C17 3 C15 O18 O19 CONECT O18 2 C17 H18 CONECT O19 1 C17 CONECT C20 3 C14 C21 C25 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 N24 O40 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 C26 CONECT C26 3 C25 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H21 CONECT C29 3 N28 C30 C34 CONECT C30 3 C29 C31 H22 CONECT C31 3 C30 C32 H23 CONECT C32 3 C31 C33 C38 CONECT C33 3 C32 C34 C35 CONECT C34 3 C29 C33 H24 CONECT C35 3 C33 C36 H25 CONECT C36 3 C35 N37 H26 CONECT N37 2 C36 C38 CONECT C38 3 C32 N37 N39 CONECT N39 3 C38 H27 H28 CONECT O40 2 C23 C41 CONECT C41 4 O40 H29 H30 H31 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 O7 CONECT H14 1 N8 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C16 CONECT H18 1 O18 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 N28 CONECT H22 1 C30 CONECT H23 1 C31 CONECT H24 1 C34 CONECT H25 1 C35 CONECT H26 1 C36 CONECT H27 1 N39 CONECT H28 1 N39 CONECT H29 1 C41 CONECT H30 1 C41 CONECT H31 1 C41 END HET 1NK 72 HETNAM 1NK 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyri HETNAM 2 1NK din-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]car HETNAM 3 1NK bamoyl}benzoic acid FORMUL 1NK C30 H31 N5 O6 RESIDUE 1NL 69 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H4 H5 H6 CONECT C4 4 C2 H7 H8 H9 CONECT C5 4 C2 C6 N8 H10 CONECT C6 4 C5 O7 H11 H12 CONECT O7 2 C6 H13 CONECT N8 3 C5 C9 H14 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H15 CONECT C13 3 C12 C14 H16 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H17 CONECT C17 3 C15 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H18 CONECT C20 3 C14 C21 C25 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 N24 O38 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 C26 CONECT C26 3 C25 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H21 CONECT C29 3 N28 C30 C34 CONECT C30 3 C29 C31 H22 CONECT C31 3 C30 C32 H23 CONECT C32 3 C31 C33 H24 CONECT C33 3 C32 C34 C35 CONECT C34 3 C29 C33 H25 CONECT C35 3 C33 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 H26 H27 CONECT O38 2 C23 C39 CONECT C39 4 O38 H28 H29 H30 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 O7 CONECT H14 1 N8 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C16 CONECT H18 1 O19 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 N28 CONECT H22 1 C30 CONECT H23 1 C31 CONECT H24 1 C32 CONECT H25 1 C34 CONECT H26 1 N37 CONECT H27 1 N37 CONECT H28 1 C39 CONECT H29 1 C39 CONECT H30 1 C39 END HET 1NL 69 HETNAM 1NL 2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3- HETNAM 2 1NL yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl HETNAM 3 1NL }benzoic acid FORMUL 1NL C28 H30 N4 O7 RESIDUE 1NM 45 CONECT FAD 1 CAJ CONECT CAJ 4 FAD CAK H1 H2 CONECT CAK 4 CAJ OAQ H3 H4 CONECT OAQ 2 CAK CAZ CONECT CAZ 3 OAQ CAI CAY CONECT CAI 3 CAZ CAW H5 CONECT CAY 3 CAZ OAP CAF CONECT OAP 2 CAY CAA CONECT CAA 4 OAP H6 H7 H8 CONECT CAF 3 CAY CAE H9 CONECT CAE 3 CAF CAW H10 CONECT CAW 3 CAI CAE CBA CONECT CBA 3 CAW NAO SAS CONECT NAO 2 CBA CAV CONECT SAS 2 CBA CAG CONECT CAG 3 SAS CAV H11 CONECT CAV 3 NAO CAG CAL CONECT CAL 4 CAV SAR H12 H13 CONECT SAR 2 CAL C2 CONECT C2 3 SAR N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAB C5 CONECT NAB 3 C6 H14 H15 CONECT C5 3 C6 C4 H16 CONECT C4 3 N3 C5 NAC CONECT NAC 3 C4 H17 H18 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAK CONECT H4 1 CAK CONECT H5 1 CAI CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAF CONECT H10 1 CAE CONECT H11 1 CAG CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 NAB CONECT H15 1 NAB CONECT H16 1 C5 CONECT H17 1 NAC CONECT H18 1 NAC END HET 1NM 45 HETNAM 1NM 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol HETNAM 2 1NM -4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine FORMUL 1NM C17 H18 F1 N5 O2 S2 RESIDUE 1NN 51 CONECT FAE 1 CAJ CONECT CAJ 4 FAE CAL H1 H2 CONECT CAL 4 CAJ OAR H3 H4 CONECT OAR 2 CAL CAZ CONECT CAZ 3 OAR CAI CAY CONECT CAI 3 CAZ CAW H5 CONECT CAY 3 CAZ OAQ CAG CONECT OAQ 2 CAY CAB CONECT CAB 4 OAQ H6 H7 H8 CONECT CAG 3 CAY CAF H9 CONECT CAF 3 CAG CAW H10 CONECT CAW 3 CAI CAF CBC CONECT CBC 3 CAW NAP SAT CONECT NAP 2 CBC CBA CONECT SAT 2 CBC CBB CONECT CBB 3 SAT CAK CBA CONECT CAK 4 CBB CAA H11 H12 CONECT CAA 4 CAK H13 H14 H15 CONECT CBA 3 NAP CBB CAM CONECT CAM 4 CBA SAS H16 H17 CONECT SAS 2 CAM C2 CONECT C2 3 SAS N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 H18 H19 CONECT C5 3 C6 C4 H20 CONECT C4 3 N3 C5 NAD CONECT NAD 3 C4 H21 H22 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAI CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAG CONECT H10 1 CAF CONECT H11 1 CAK CONECT H12 1 CAK CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 NAC CONECT H19 1 NAC CONECT H20 1 C5 CONECT H21 1 NAD CONECT H22 1 NAD END HET 1NN 51 HETNAM 1NN 2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3 HETNAM 2 1NN -thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine FORMUL 1NN C19 H22 F1 N5 O2 S2 RESIDUE 1NO 48 CONECT FAN 1 CAM CONECT CAM 4 FAN CAL H1 H2 CONECT CAL 4 CAM OAK H3 H4 CONECT OAK 2 CAL CAV CONECT CAV 3 OAK CAU CAW CONECT CAU 3 CAV CAT H5 CONECT CAW 3 CAV OAX CBB CONECT OAX 2 CAW CAY CONECT CAY 4 OAX H6 H7 H8 CONECT CBB 3 CAW CBA H9 CONECT CBA 3 CBB CAT H10 CONECT CAT 3 CAU CBA CAS CONECT CAS 3 CAT NAR SAZ CONECT NAR 2 CAS CAQ CONECT SAZ 2 CAS CAP CONECT CAP 3 SAZ CAO CAQ CONECT CAO 4 CAP H11 H12 H13 CONECT CAQ 3 NAR CAP CAJ CONECT CAJ 4 CAQ SAI H14 H15 CONECT SAI 2 CAJ C2 CONECT C2 3 SAI N1 N3 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 NAF C5 CONECT NAF 3 C4 H16 H17 CONECT C5 3 C4 C6 H18 CONECT C6 3 N1 C5 NAA CONECT NAA 3 C6 H19 H20 CONECT H1 1 CAM CONECT H2 1 CAM CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAU CONECT H6 1 CAY CONECT H7 1 CAY CONECT H8 1 CAY CONECT H9 1 CBB CONECT H10 1 CBA CONECT H11 1 CAO CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAJ CONECT H15 1 CAJ CONECT H16 1 NAF CONECT H17 1 NAF CONECT H18 1 C5 CONECT H19 1 NAA CONECT H20 1 NAA END HET 1NO 48 HETNAM 1NO 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1, HETNAM 2 1NO 3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine FORMUL 1NO C18 H20 F1 N5 O2 S2 RESIDUE 1NP 19 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C8A C2 CONECT C8A 3 C1 C8 C4A CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 H7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C8A C4 C5 CONECT C5 3 C4A C6 H5 CONECT C6 3 C7 C5 H6 CONECT HO1 1 O1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 1NP 19 HETSYN 1NP naphthalen-1-ol HETNAM 1NP 1-NAPHTHOL FORMUL 1NP C10 H8 O1 RESIDUE 1NQ 59 CONECT CAA 4 CAJ H1 H2 H3 CONECT CAJ 4 CAA NAS H4 H5 CONECT NAS 3 CAJ CAX H6 CONECT CAX 3 NAS OAD CAZ CONECT OAD 1 CAX CONECT CAZ 3 CAX SAU CAG CONECT SAU 2 CAZ CBA CONECT CAG 3 CAZ CAH H7 CONECT CAH 3 CAG CBA H8 CONECT CBA 3 SAU CAH CAY CONECT CAY 3 CBA OAE NAT CONECT OAE 1 CAY CONECT NAT 3 CAY CAK H9 CONECT CAK 4 NAT CAL H10 H11 CONECT CAL 4 CAK CBF H12 H13 CONECT CBF 4 CAL CAN CAM H14 CONECT CAN 4 CBF CAP H15 H16 CONECT CAP 4 CAN NBG H17 H18 CONECT CAM 4 CBF CAO H19 H20 CONECT CAO 4 CAM NBG H21 H22 CONECT NBG 3 CAP CAO C6 CONECT C6 3 NBG N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H23 CONECT N3 2 C2 C4 CONECT C4 3 N3 CAI C5 CONECT CAI 3 C4 CBB H24 CONECT C5 3 C6 C4 SAV CONECT SAV 2 C5 CBB CONECT CBB 3 CAI SAV CAW CONECT CAW 3 CBB OAC NAB CONECT OAC 1 CAW CONECT NAB 3 CAW H25 H26 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 NAS CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 NAT CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CBF CONECT H15 1 CAN CONECT H16 1 CAN CONECT H17 1 CAP CONECT H18 1 CAP CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAO CONECT H22 1 CAO CONECT H23 1 C2 CONECT H24 1 CAI CONECT H25 1 NAB CONECT H26 1 NAB END HET 1NQ 59 HETNAM 1NQ N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperid HETNAM 2 1NQ in-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide FORMUL 1NQ C22 H26 N6 O3 S2 RESIDUE 1NR 54 CONECT CAY 4 CAX H1 H2 H3 CONECT CAX 4 CAY CAZ CBA CAA CONECT CAZ 4 CAX H4 H5 H6 CONECT CBA 4 CAX H7 H8 H9 CONECT CAA 3 CAX OAC NAB CONECT OAC 1 CAA CONECT NAB 3 CAA CAD H10 CONECT CAD 4 NAB CAE H11 H12 CONECT CAE 4 CAD CAF H13 H14 CONECT CAF 4 CAE CAK CAG H15 CONECT CAK 4 CAF CAJ H16 H17 CONECT CAJ 4 CAK NAI H18 H19 CONECT CAG 4 CAF CAH H20 H21 CONECT CAH 4 CAG NAI H22 H23 CONECT NAI 3 CAJ CAH C6 CONECT C6 3 NAI N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H24 CONECT N3 2 C2 C4 CONECT C4 3 N3 CAR C5 CONECT CAR 3 C4 CAS H25 CONECT C5 3 C6 C4 SAT CONECT SAT 2 C5 CAS CONECT CAS 3 CAR SAT CAU CONECT CAU 3 CAS OAV NAW CONECT OAV 1 CAU CONECT NAW 3 CAU H27 H28 CONECT H1 1 CAY CONECT H2 1 CAY CONECT H3 1 CAY CONECT H4 1 CAZ CONECT H5 1 CAZ CONECT H6 1 CAZ CONECT H7 1 CBA CONECT H8 1 CBA CONECT H9 1 CBA CONECT H10 1 NAB CONECT H11 1 CAD CONECT H12 1 CAD CONECT H13 1 CAE CONECT H14 1 CAE CONECT H15 1 CAF CONECT H16 1 CAK CONECT H17 1 CAK CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H20 1 CAG CONECT H21 1 CAG CONECT H22 1 CAH CONECT H23 1 CAH CONECT H24 1 C2 CONECT H25 1 CAR CONECT H27 1 NAW CONECT H28 1 NAW END HET 1NR 54 HETNAM 1NR 4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1 HETNAM 2 1NR -yl)thieno[3,2-d]pyrimidine-6-carboxamide FORMUL 1NR C19 H27 N5 O2 S1 RESIDUE 1NS 46 CONECT C01 4 S02 H1 H2 H3 CONECT S02 4 C01 N03 O24 O25 CONECT N03 3 S02 C04 H4 CONECT C04 4 N03 C05 H5 H6 CONECT C05 4 C04 C06 H7 H8 CONECT C06 4 C05 C07 C23 H9 CONECT C07 4 C06 C08 H10 H11 CONECT C08 4 C07 N09 H12 H13 CONECT N09 3 C08 C10 C22 CONECT C10 3 N09 C11 N21 CONECT C11 3 C10 C12 S18 CONECT C12 3 C11 C13 N19 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 S18 CONECT C15 3 C14 N16 O17 CONECT N16 3 C15 H15 H16 CONECT O17 1 C15 CONECT S18 2 C11 C14 CONECT N19 2 C12 C20 CONECT C20 3 N19 N21 H17 CONECT N21 2 C10 C20 CONECT C22 4 N09 C23 H18 H19 CONECT C23 4 C06 C22 H20 H21 CONECT O24 1 S02 CONECT O25 1 S02 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 N03 CONECT H5 1 C04 CONECT H6 1 C04 CONECT H7 1 C05 CONECT H8 1 C05 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 C07 CONECT H12 1 C08 CONECT H13 1 C08 CONECT H14 1 C13 CONECT H15 1 N16 CONECT H16 1 N16 CONECT H17 1 C20 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C23 END HET 1NS 46 HETNAM 1NS 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thi HETNAM 2 1NS eno[3,2-d]pyrimidine-6-carboxamide FORMUL 1NS C15 H21 N5 O3 S2 RESIDUE 1NT 43 CONECT O2P 2 P HO2P CONECT P 4 O2P O3P O1P O2 CONECT O3P 1 P CONECT O1P 2 P HO1P CONECT O2 2 P C2 CONECT C2 4 O2 C1 O3 CI3 CONECT C1 3 C2 O1 O2' CONECT O1 2 C1 HO1 CONECT O2' 1 C1 CONECT O3 2 C2 HO3 CONECT CI3 4 C2 CA1 HI31 HI32 CONECT CA1 4 CI3 OA1 CA2 HA1 CONECT OA1 2 CA1 HOA1 CONECT CA2 4 CA1 OA2 CA3 HA2 CONECT OA2 2 CA2 HOA2 CONECT CA3 4 CA2 OA3 CA4 HA3 CONECT OA3 2 CA3 HOA3 CONECT CA4 4 CA3 OA4 CA5 HA4 CONECT OA4 2 CA4 HOA4 CONECT CA5 4 CA4 OP4 HA51 HA52 CONECT OP4 2 CA5 PA CONECT PA 4 OP4 OP3 OP1 OP2 CONECT OP3 2 PA HOP3 CONECT OP1 2 PA HOP1 CONECT OP2 1 PA CONECT HO2P 1 O2P CONECT HO1P 1 O1P CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HI31 1 CI3 CONECT HI32 1 CI3 CONECT HA1 1 CA1 CONECT HOA1 1 OA1 CONECT HA2 1 CA2 CONECT HOA2 1 OA2 CONECT HA3 1 CA3 CONECT HOA3 1 OA3 CONECT HA4 1 CA4 CONECT HOA4 1 OA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HOP3 1 OP3 CONECT HOP1 1 OP1 END HET 1NT 43 HETNAM 1NT (2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8-BIS(PHOSPHO HETNAM 2 1NT NOOXY)OCTANOIC ACID FORMUL 1NT C8 H18 O15 P2 RESIDUE 1NU 44 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 F32 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H3 H4 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H5 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 H12 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT F32 1 C5 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C25 END HET 1NU 44 HETNAM 1NU 1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy HETNAM 2 1NU ]quinazolin-4(1H)-one FORMUL 1NU C22 H12 F6 N2 O2 RESIDUE 1NV 48 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 F32 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H3 H4 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H5 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 C33 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT F32 1 C5 CONECT C33 3 C25 O34 N35 CONECT O34 1 C33 CONECT N35 3 C33 H12 H13 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 N35 CONECT H13 1 N35 END HET 1NV 48 HETNAM 1NV 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazol HETNAM 2 1NV in-6-yl]oxy}-2-(trifluoromethyl)benzamide FORMUL 1NV C23 H13 F6 N3 O3 RESIDUE 1NW 57 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 F32 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H3 H4 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H5 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 C33 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT F32 1 C5 CONECT C33 3 C25 O34 N35 CONECT O34 1 C33 CONECT N35 3 C33 C36 H12 CONECT C36 3 N35 C37 C41 CONECT C37 3 C36 N38 H13 CONECT N38 2 C37 C39 CONECT C39 3 N38 C40 H14 CONECT C40 3 C39 C41 H15 CONECT C41 3 C36 C40 H16 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 N35 CONECT H13 1 C37 CONECT H14 1 C39 CONECT H15 1 C40 CONECT H16 1 C41 END HET 1NW 57 HETNAM 1NW 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazol HETNAM 2 1NW in-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzam HETNAM 3 1NW ide FORMUL 1NW C28 H16 F6 N4 O3 RESIDUE 1NX 56 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N4 C31 H2 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C15 CONECT C8 3 C7 N9 H8 CONECT N9 3 C8 C10 H9 CONECT C10 3 N9 N11 C15 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 N14 O16 CONECT N14 2 C13 C15 CONECT C15 3 C7 C10 N14 CONECT O16 2 C13 C17 CONECT C17 3 O16 C18 C30 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C28 CONECT C20 4 C19 N22 C26 H20 CONECT N22 3 C20 C23 H22 CONECT C23 3 N22 C24 O25 CONECT C24 4 C23 H241 H242 H243 CONECT O25 1 C23 CONECT C26 4 C20 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C19 C27 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C17 C29 H30 CONECT C31 4 C2 C32 C33 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C31 C32 H331 H332 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H4 1 N4 CONECT H31 1 C31 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H30 1 C30 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET 1NX 56 HETNAM 1NX 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[ HETNAM 2 1NX (1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-ca HETNAM 3 1NX rboxamide FORMUL 1NX C23 H25 N5 O3 RESIDUE 1NY 53 CONECT CAN 3 CAP CAZ H1 CONECT CAP 3 CAN CBA H2 CONECT CBA 3 CAP CAU CAQ CONECT CAU 3 CBA OAE OAC CONECT OAE 1 CAU CONECT OAC 2 CAU H3 CONECT CAQ 3 CBA CAO H4 CONECT CAO 3 CAQ CAZ H5 CONECT CAZ 3 CAN CAO NAT CONECT NAT 3 CAZ CAW H6 CONECT CAW 3 NAT OAD CAV CONECT OAD 1 CAW CONECT CAV 3 CAW CAH CAF CONECT CAH 3 CAV CAX H7 CONECT CAX 3 CAH CBC CAY CONECT CAF 3 CAV CAG H8 CONECT CAG 3 CAF CBC H9 CONECT CBC 3 CAX CAG CBD CONECT CBD 4 CBC CAA CAB CAS CONECT CAA 4 CBD H10 H11 H12 CONECT CAB 4 CBD H13 H14 H15 CONECT CAS 4 CBD CAR H16 H17 CONECT CAR 3 CAS CAY H18 CONECT CAY 3 CAX CAR CBB CONECT CBB 3 CAY CAL CAM CONECT CAL 3 CBB CAJ H21 CONECT CAJ 3 CAL CAI H22 CONECT CAI 3 CAJ CAK H23 CONECT CAK 3 CAI CAM H24 CONECT CAM 3 CBB CAK H25 CONECT H1 1 CAN CONECT H2 1 CAP CONECT H3 1 OAC CONECT H4 1 CAQ CONECT H5 1 CAO CONECT H6 1 NAT CONECT H7 1 CAH CONECT H8 1 CAF CONECT H9 1 CAG CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAB CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CAR CONECT H21 1 CAL CONECT H22 1 CAJ CONECT H23 1 CAI CONECT H24 1 CAK CONECT H25 1 CAM END HET 1NY 53 HETNAM 1NY 4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)c HETNAM 2 1NY arbonyl]amino}benzoic acid FORMUL 1NY C26 H23 N1 O3 RESIDUE 1NZ 55 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 F32 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H3 H4 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H5 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 C33 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT F32 1 C5 CONECT C33 3 C25 O34 N35 CONECT O34 2 C33 C37 CONECT N35 2 C33 C36 CONECT C36 3 N35 C37 N41 CONECT C37 3 O34 C36 C38 CONECT C38 3 C37 C39 H12 CONECT C39 3 C38 C40 H13 CONECT C40 3 C39 N41 H14 CONECT N41 2 C36 C40 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C38 CONECT H13 1 C39 CONECT H14 1 C40 END HET 1NZ 55 HETNAM 1NZ 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluorometh HETNAM 2 1NZ yl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-o HETNAM 3 1NZ ne FORMUL 1NZ C28 H14 F6 N4 O3 RESIDUE 1O0 53 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 F32 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H3 H4 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H5 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 C33 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT F32 1 C5 CONECT C33 3 C25 C34 N35 CONECT C34 3 C33 C38 H12 CONECT N35 2 C33 C36 CONECT C36 3 N35 C37 H13 CONECT C37 3 C36 C38 H14 CONECT C38 3 C34 C37 H15 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C34 CONECT H13 1 C36 CONECT H14 1 C37 CONECT H15 1 C38 END HET 1O0 53 HETNAM 1O0 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4, HETNAM 2 1O0 6-trifluorobenzyl)quinazolin-4(1H)-one FORMUL 1O0 C27 H15 F6 N3 O2 RESIDUE 1O1 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 S7 CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H5 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 C12 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H9 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H12 CONECT C26 3 C21 C25 H13 CONECT C27 3 C24 O29 O30 CONECT C28 4 C3 H14 H15 H16 CONECT O29 2 C27 H17 CONECT O30 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N10 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 O19 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C25 CONECT H13 1 C26 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 O29 END HET 1O1 47 HETNAM 1O1 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino HETNAM 2 1O1 }benzoic acid FORMUL 1O1 C21 H17 N1 O7 S1 RESIDUE 1O2 133 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAL CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAL 4 O1 CAM HAL HALA CONECT CAM 4 CAL OAN CBF HAM CONECT OAN 2 CAM CAO CONECT CAO 3 OAN OAP CAQ CONECT OAP 1 CAO CONECT CAQ 4 CAO CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD HBE HBEA HBEB CONECT CBF 4 CAM OBG HBF HBFA CONECT OBG 2 CBF CBH CONECT CBH 3 OBG OBI CBJ CONECT OBI 1 CBH CONECT CBJ 4 CBH CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 3 CBP CBR HBQ CONECT CBR 3 CBQ CBS HBR CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 4 CBS CBU HBT HBTA CONECT CBU 4 CBT CBV HBU HBUA CONECT CBV 4 CBU CBW HBV HBVA CONECT CBW 4 CBV CBX HBW HBWA CONECT CBX 4 CBW CBZ HBX HBXA CONECT CBZ 4 CBX CCA HBZ HBZA CONECT CCA 4 CBZ HCA HCAA HCAB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBEB 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCAB 1 CCA END HET 1O2 133 HETSYN 1O2 1-oleoyl,2-palmitoyl-3-O(alpha-D-galactopyranosyl)-sn-g HETSYN 2 1O2 lycerol HETNAM 1O2 (2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy HETNAM 2 1O2 )propyl (9Z)-octadec-9-enoate FORMUL 1O2 C43 H80 O10 RESIDUE 1O3 41 CONECT C1 3 C2 C6 F27 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 BR1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 S7 CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H4 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H6 CONECT C16 3 C11 C15 H7 CONECT C17 3 C12 O18 O19 CONECT O18 2 C17 H8 CONECT O19 1 C17 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 H12 CONECT C26 3 C21 C25 H13 CONECT F27 1 C1 CONECT BR1 1 C3 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 N10 CONECT H5 1 C13 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 O18 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C25 CONECT H13 1 C26 END HET 1O3 41 HETNAM 1O3 2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybe HETNAM 2 1O3 nzoic acid FORMUL 1O3 C19 H13 Br1 F1 N1 O5 S1 RESIDUE 1O5 50 CONECT O3 1 S CONECT S 4 O3 O2 N3 C12 CONECT O2 1 S CONECT N3 3 S H1 H2 CONECT C12 3 S C11 C13 CONECT C11 3 C12 C10 H3 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H4 H5 H6 CONECT C15 3 C13 C16 H7 CONECT C16 3 C15 C10 H8 CONECT C10 3 C11 C16 C7 CONECT C7 3 C10 N2 C8 CONECT N2 2 C7 N1 CONECT N1 3 N2 C6 H9 CONECT C8 3 C7 C9 C6 CONECT C9 3 C8 C3 H10 CONECT C3 3 C9 O1 C4 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H11 H12 CONECT C1 4 C2 H13 H14 H15 CONECT C6 3 N1 C8 C5 CONECT C5 3 C6 C4 H16 CONECT C4 3 C3 C5 C17 CONECT C17 3 C4 C20 C18 CONECT C20 3 C17 N5 H17 CONECT N5 2 C20 N4 CONECT N4 3 N5 C19 C18 CONECT C19 4 N4 H18 H19 H20 CONECT C18 3 C17 N4 H21 CONECT H1 1 N3 CONECT H2 1 N3 CONECT H3 1 C11 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H10 1 C9 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C5 CONECT H17 1 C20 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C18 CONECT H9 1 N1 END HET 1O5 50 HETNAM 1O5 5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-y HETNAM 2 1O5 l]-2-methylbenzenesulfonamide FORMUL 1O5 C20 H21 N5 O3 S1 RESIDUE 1O6 58 CONECT C1 4 C2 C6 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C4 C28 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C1 C5 C7 H10 CONECT C7 3 C6 O8 N10 CONECT O8 1 C7 CONECT C9 4 N10 C29 C30 H11 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H13 CONECT C16 3 C11 C15 H14 CONECT C17 3 C12 O18 O19 CONECT O18 2 C17 H15 CONECT O19 1 C17 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 H19 CONECT C26 3 C21 C25 H20 CONECT C28 4 C3 H21 H22 H23 CONECT C29 4 C9 H24 H25 H26 CONECT C30 4 C9 H27 H28 H29 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C9 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 O18 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C30 END HET 1O6 58 HETNAM 1O6 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)ami HETNAM 2 1O6 no}-5-phenoxybenzoic acid FORMUL 1O6 C24 H29 N1 O4 RESIDUE 1O8 44 CONECT C2' 4 C1' C7 H1 H2 CONECT C1' 4 C2' C18 H3 H4 CONECT C18 4 C1' C5 H5 H6 CONECT C5 3 C18 C4 C6 CONECT C4 3 C5 C3 H7 CONECT C3 3 C4 C2 H8 CONECT C2 3 C3 C1 H9 CONECT C1 3 C2 C6 H10 CONECT C6 3 C5 C1 C7 CONECT C7 3 C2' C6 C8 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C19 C10 CONECT C19 4 C9 H12 H13 H14 CONECT C10 3 C9 C11 H15 CONECT C11 3 C10 C12 H16 CONECT C12 3 C11 C13 H17 CONECT C13 3 C12 C20 C14 CONECT C20 4 C13 H18 H19 H20 CONECT C14 3 C13 C15 H21 CONECT C15 3 C14 O1 O2 CONECT O1 1 C15 CONECT O2 2 C15 H22 CONECT H1 1 C2' CONECT H2 1 C2' CONECT H3 1 C1' CONECT H4 1 C1' CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C4 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C8 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C14 CONECT H22 1 O2 END HET 1O8 44 HETNAM 1O8 (2E,4E,6Z,8E)-8-(3,4-dihydronaphthalen-1(2H)-ylidene)-3 HETNAM 2 1O8 ,7-dimethylocta-2,4,6-trienoic acid FORMUL 1O8 C20 H22 O2 RESIDUE 1O9 67 CONECT N1 3 C2 C5 C13 CONECT C2 4 N1 C3 C6 C9 CONECT C3 4 C2 C4 H1 H2 CONECT C4 4 C3 C5 C26 H3 CONECT C5 4 N1 C4 C21 H4 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 H5 CONECT C9 4 C2 C10 H6 H7 CONECT C10 4 C9 C11 C12 H8 CONECT C11 4 C10 H9 H10 H11 CONECT C12 4 C10 H12 H13 H14 CONECT C13 3 N1 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 C18 H16 CONECT C18 3 C17 C19 C32 CONECT C19 3 C18 C20 H17 CONECT C20 3 C15 C19 H18 CONECT C21 3 C5 S22 N25 CONECT S22 2 C21 C23 CONECT C23 3 S22 C24 H19 CONECT C24 3 C23 N25 H20 CONECT N25 2 C21 C24 CONECT C26 3 C4 N27 C31 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 H21 CONECT C29 3 C28 N30 H22 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 H23 CONECT C32 4 C18 C33 C34 C35 CONECT C33 4 C32 H24 H25 H26 CONECT C34 4 C32 H27 H28 H29 CONECT C35 4 C32 H30 H31 H32 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 O8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 C31 CONECT H24 1 C33 CONECT H25 1 C33 CONECT H26 1 C33 CONECT H27 1 C34 CONECT H28 1 C34 CONECT H29 1 C34 CONECT H30 1 C35 CONECT H31 1 C35 CONECT H32 1 C35 END HET 1O9 67 HETNAM 1O9 (4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-py HETNAM 2 1O9 razin-2-yl-5-(1,3-thiazol-2-yl)-L-proline FORMUL 1O9 C27 H32 N4 O3 S1 RESIDUE 1OA 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 F26 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 H5 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C14 CONECT C11 3 C10 N12 H6 CONECT N12 2 C11 N13 CONECT N13 3 N12 C14 C18 CONECT C14 3 C10 N13 N15 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 C20 CONECT C17 3 C16 C18 H7 CONECT C18 3 N13 C17 O19 CONECT O19 2 C18 H8 CONECT C20 4 C16 C21 C25 H9 CONECT C21 4 C20 C22 H10 H11 CONECT C22 4 C21 N23 H12 H13 CONECT N23 3 C22 C24 H14 CONECT C24 4 N23 C25 H16 H17 CONECT C25 4 C20 C24 H18 H19 CONECT F26 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N7 CONECT H6 1 C11 CONECT H7 1 C17 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 N23 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H8 1 O19 END HET 1OA 44 HETNAM 1OA N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo HETNAM 2 1OA [1,5-a]pyrimidine-3-carboxamide FORMUL 1OA C18 H18 F1 N5 O2 RESIDUE 1OB 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H5 H6 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H7 CONECT C10 3 C9 N11 O27 CONECT N11 3 C10 C12 N16 CONECT C12 3 N11 N13 C14 CONECT N13 2 C8 C12 CONECT C14 3 C12 C15 C17 CONECT C15 3 C14 N16 H9 CONECT N16 2 N11 C15 CONECT C17 3 C14 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 H10 CONECT C20 3 N19 C21 C25 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 C23 H12 CONECT C23 3 C22 C24 F26 CONECT C24 3 C23 C25 H13 CONECT C25 3 C20 C24 H14 CONECT F26 1 C23 CONECT O27 2 C10 H8 CONECT C28 2 C3 N29 CONECT N29 1 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H9 1 C15 CONECT H10 1 N19 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H8 1 O27 END HET 1OB 43 HETNAM 1OB 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[ HETNAM 2 1OB 1,5-a]pyrimidine-3-carboxamide FORMUL 1OB C21 H14 F1 N5 O2 RESIDUE 1OC 61 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F38 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 C8 C16 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 N17 CONECT C11 3 C10 N12 H6 CONECT N12 3 C11 C14 H7 CONECT C14 3 C9 N12 N15 CONECT N15 2 C14 C16 CONECT C16 3 C7 N15 H8 CONECT N17 3 C10 C18 H9 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C24 CONECT C21 3 C20 N22 H10 CONECT N22 2 C21 N23 CONECT N23 3 N22 C24 C28 CONECT C24 3 C20 N23 N25 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 N29 CONECT C27 3 C26 C28 H11 CONECT C28 3 N23 C27 H12 CONECT N29 3 C26 C30 H13 CONECT C30 4 N29 C31 H14 H15 CONECT C31 4 C30 C32 C36 H16 CONECT C32 4 C31 C33 H17 H18 CONECT C33 4 C32 N34 H19 H20 CONECT N34 3 C33 C35 H21 CONECT C35 4 N34 C36 H23 H24 CONECT C36 4 C31 C35 F37 H25 CONECT F37 1 C36 CONECT F38 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C11 CONECT H7 1 N12 CONECT H8 1 C16 CONECT H9 1 N17 CONECT H10 1 C21 CONECT H11 1 C27 CONECT H12 1 C28 CONECT H13 1 N29 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 N34 CONECT H23 1 C35 CONECT H24 1 C35 CONECT H25 1 C36 END HET 1OC 61 HETNAM 1OC N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5- HETNAM 2 1OC ({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo HETNAM 3 1OC [1,5-a]pyrimidine-3-carboxamide FORMUL 1OC C26 H24 F2 N8 O1 RESIDUE 1OD 79 CONECT O34 1 C33 CONECT C33 3 O34 C35 N32 CONECT C35 3 C33 C40 C36 CONECT C40 3 C35 C39 H1 CONECT C39 3 C40 C38 H2 CONECT C38 3 C39 C37 H3 CONECT C37 3 C38 O41 C36 CONECT O41 2 C37 H4 CONECT C36 3 C35 C37 O42 CONECT O42 2 C36 H5 CONECT N32 3 C33 C31 H6 CONECT C31 4 N32 C30 H7 H8 CONECT C30 4 C31 C29 H9 H10 CONECT C29 4 C30 N14 H11 H12 CONECT N14 3 C29 C12 C15 CONECT C12 3 N14 O13 C10 CONECT O13 1 C12 CONECT C10 4 C12 C9 N11 H13 CONECT C9 4 C10 C43 O8 H14 CONECT C43 4 C9 H15 H16 H17 CONECT O8 2 C9 C7 CONECT N11 2 C10 C7 CONECT C7 3 O8 N11 C1 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 O44 C5 CONECT O44 2 C6 H18 CONECT C5 3 C6 O45 C4 CONECT O45 2 C5 H19 CONECT C4 3 C5 C3 H20 CONECT C3 3 C4 C2 H21 CONECT C2 3 C1 C3 H22 CONECT C15 4 N14 C16 H23 H24 CONECT C16 4 C15 C17 H25 H26 CONECT C17 4 C16 N18 H27 H28 CONECT N18 3 C17 C19 H29 CONECT C19 3 N18 O20 C21 CONECT O20 1 C19 CONECT C21 3 C19 C26 C22 CONECT C26 3 C21 O27 C25 CONECT O27 2 C26 H30 CONECT C25 3 C26 O28 C24 CONECT O28 2 C25 H31 CONECT C24 3 C25 C23 H32 CONECT C23 3 C24 C22 H33 CONECT C22 3 C21 C23 H34 CONECT H1 1 C40 CONECT H2 1 C39 CONECT H3 1 C38 CONECT H4 1 O41 CONECT H5 1 O42 CONECT H6 1 N32 CONECT H7 1 C31 CONECT H8 1 C31 CONECT H9 1 C30 CONECT H10 1 C30 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H13 1 C10 CONECT H14 1 C9 CONECT H15 1 C43 CONECT H16 1 C43 CONECT H17 1 C43 CONECT H18 1 O44 CONECT H19 1 O45 CONECT H20 1 C4 CONECT H21 1 C3 CONECT H22 1 C2 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C16 CONECT H26 1 C16 CONECT H27 1 C17 CONECT H28 1 C17 CONECT H29 1 N18 CONECT H30 1 O27 CONECT H31 1 O28 CONECT H32 1 C24 CONECT H33 1 C23 CONECT H34 1 C22 END HET 1OD 79 HETSYN 1OD fluvibactin HETNAM 1OD (4S,5R)-N,N-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}- HETNAM 2 1OD 2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol HETNAM 3 1OD e-4-carboxamide FORMUL 1OD C31 H34 N4 O10 RESIDUE 1OG 48 CONECT CAB 4 CBA H1 H2 H3 CONECT CBA 4 CAB CAC CAD OAS CONECT CAC 4 CBA H4 H5 H6 CONECT CAD 4 CBA H7 H8 H9 CONECT OAS 2 CBA CAW CONECT CAW 3 OAS OAH CAN CONECT OAH 1 CAW CONECT CAN 4 CAW CAV SAZ H10 CONECT CAV 4 CAN CAL CAM H11 CONECT CAL 3 CAV OAE H12 CONECT OAE 1 CAL CONECT CAM 3 CAV NAQ H13 CONECT NAQ 2 CAM CAY CONECT CAY 3 NAQ CAU CAX CONECT CAU 3 CAY OAK OAG CONECT OAK 2 CAU H15 CONECT OAG 1 CAU CONECT CAX 3 CAY CAP CAO CONECT CAP 4 CAX SAZ H16 H17 CONECT SAZ 4 CAN CAP OAI OAJ CONECT OAI 1 SAZ CONECT OAJ 1 SAZ CONECT CAO 4 CAX OAR H18 H14 CONECT OAR 2 CAO CAT CONECT CAT 3 OAR CAA OAF CONECT CAA 4 CAT H19 H20 H21 CONECT OAF 1 CAT CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAD CONECT H10 1 CAN CONECT H11 1 CAV CONECT H12 1 CAL CONECT H13 1 CAM CONECT H15 1 OAK CONECT H16 1 CAP CONECT H17 1 CAP CONECT H18 1 CAO CONECT H19 1 CAA CONECT H20 1 CAA CONECT H21 1 CAA CONECT H14 1 CAO END HET 1OG 48 HETSYN 1OG (3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbo HETSYN 2 1OG nyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxyli HETSYN 3 1OG c acid 1,1-dioxide HETNAM 1OG 7-alkylidenecephalosporin DCM-1-10, bound form FORMUL 1OG C16 H21 N1 O9 S1 RESIDUE 1OH 32 CONECT O2 2 C13 H2 CONECT C13 3 O2 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C4 H15 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C4 H11 CONECT C4 3 C15 C11 C2 CONECT C2 4 C4 C5 C3 C1 CONECT C5 4 C2 H51 H52 H53 CONECT C3 4 C2 H31 H32 H33 CONECT C1 3 C2 C6 C10 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 H10 CONECT H2 1 O2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 1OH 32 HETSYN 1OH 2-(4'-Hydroxyphenyl)-2-phenylpropane, 4-alpha-Cumylphen HETSYN 2 1OH ol HETNAM 1OH 4-(1-methyl-1-phenylethyl)phenol FORMUL 1OH C15 H16 O1 RESIDUE 1OJ 71 CONECT C13 3 C12 O14 N15 CONECT C18 3 C17 C19 O23 CONECT C17 3 C18 C16 H1 CONECT C16 3 C17 C21 C12 CONECT C19 3 C18 C20 O22 CONECT C20 3 C19 C21 H2 CONECT C21 3 C16 C20 H3 CONECT C24 4 O23 C25 H4 H5 CONECT C12 4 C13 C16 N11 H6 CONECT C34 3 C33 C35 H7 CONECT C27 4 C26 H8 H9 H10 CONECT C33 3 C34 C32 H11 CONECT C1 3 N2 C6 H12 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H13 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H14 CONECT C7 3 C4 C8 H15 CONECT C8 3 C7 C9 H16 CONECT C9 3 C8 C10 N11 CONECT C10 3 C5 C9 H17 CONECT N11 3 C12 C9 H18 CONECT O14 1 C13 CONECT N15 3 C13 S29 H19 CONECT O22 2 C19 C26 CONECT O23 2 C18 C24 CONECT C25 4 C24 H20 H21 H22 CONECT C26 4 C27 O22 C28 H23 CONECT C28 4 C26 H24 H25 H26 CONECT S29 4 N15 O30 O31 C32 CONECT O30 1 S29 CONECT O31 1 S29 CONECT C32 3 C33 S29 C37 CONECT C35 3 C34 C36 H27 CONECT C36 3 C35 C37 S38 CONECT C37 3 C32 C36 H28 CONECT S38 4 C36 O39 O40 N41 CONECT O39 1 S38 CONECT O40 1 S38 CONECT N41 3 S38 H29 H30 CONECT H1 1 C17 CONECT H2 1 C20 CONECT H3 1 C21 CONECT H4 1 C24 CONECT H5 1 C24 CONECT H6 1 C12 CONECT H7 1 C34 CONECT H8 1 C27 CONECT H9 1 C27 CONECT H10 1 C27 CONECT H11 1 C33 CONECT H12 1 C1 CONECT H13 1 C3 CONECT H14 1 C6 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C10 CONECT H18 1 N11 CONECT H19 1 N15 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C35 CONECT H28 1 C37 CONECT H29 1 N41 CONECT H30 1 N41 END HET 1OJ 71 HETNAM 1OJ (2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinol HETNAM 2 1OJ in-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide FORMUL 1OJ C28 H30 N4 O7 S2 RESIDUE 1OK 68 CONECT C13 3 C18 C12 C14 CONECT C18 3 C13 C17 H1 CONECT C17 3 C18 C16 H2 CONECT C16 3 C17 C15 N20 CONECT C15 3 C16 C12 H3 CONECT C21 4 C22 C23 N20 H4 CONECT C22 3 C21 C24 C28 CONECT C23 3 C21 N1 O36 CONECT C24 3 C22 C25 H5 CONECT C11 3 C12 C10 H6 CONECT C12 3 C13 C15 C11 CONECT C34 4 C33 H7 H8 H9 CONECT C27 3 C26 C28 H10 CONECT C33 4 C34 O29 C35 H11 CONECT N1 3 C23 S2 H12 CONECT S2 4 N1 C3 O37 O38 CONECT C3 3 S2 C4 C8 CONECT C4 3 C3 C5 H13 CONECT C5 3 C4 C6 H14 CONECT C6 3 C5 C7 H15 CONECT C7 3 C6 C8 H16 CONECT C8 3 C3 C7 H17 CONECT N9 2 C10 C14 CONECT C10 3 C11 N9 H18 CONECT C14 3 C13 N9 N19 CONECT N19 3 C14 H19 H20 CONECT N20 3 C16 C21 H21 CONECT C25 3 C24 C26 O30 CONECT C26 3 C27 C25 O29 CONECT C28 3 C22 C27 H22 CONECT O29 2 C33 C26 CONECT O30 2 C25 C31 CONECT C31 4 O30 C32 H23 H24 CONECT C32 4 C31 H25 H26 H27 CONECT C35 4 C33 H28 H29 H30 CONECT O36 1 C23 CONECT O37 1 S2 CONECT O38 1 S2 CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C15 CONECT H4 1 C21 CONECT H5 1 C24 CONECT H6 1 C11 CONECT H7 1 C34 CONECT H8 1 C34 CONECT H9 1 C34 CONECT H10 1 C27 CONECT H11 1 C33 CONECT H12 1 N1 CONECT H13 1 C4 CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C8 CONECT H18 1 C10 CONECT H19 1 N19 CONECT H20 1 N19 CONECT H21 1 N20 CONECT H22 1 C28 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C35 CONECT H29 1 C35 CONECT H30 1 C35 END HET 1OK 68 HETNAM 1OK (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-( HETNAM 2 1OK propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide FORMUL 1OK C28 H30 N4 O5 S1 RESIDUE 1OL 35 CONECT C1 4 C3 H1 H20 H3 CONECT C2 4 C3 H4 H5 H6 CONECT C3 4 C1 C2 C4 H7 CONECT C4 4 C3 C5 H8 H9 CONECT N 3 C5 H10 H2 CONECT C5 4 C4 N C6 H11 CONECT C6 4 C5 O1 C7 H12 CONECT O1 2 C6 H13 CONECT C7 4 C6 CA H14 H15 CONECT CA 4 C7 C9 C H16 CONECT C9 4 CA H17 H18 H19 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 C1 CONECT H20 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 N CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 O1 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 CA CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C9 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 1OL 35 HETSYN 1OL Leu*Ala HETNAM 1OL (2R,4S,5S)-5-amino-4-hydroxy-2,7-dimethyloctanoic acid FORMUL 1OL C10 H21 N1 O3 RESIDUE 1OM 52 CONECT O1 2 C5 H1 CONECT C5 3 O1 C4 C6 CONECT C4 3 C5 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C7 C1 CONECT C7 3 C2 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C1 4 C2 C14 C8 H27 CONECT C14 3 C1 C19 C15 CONECT C19 3 C14 C18 H7 CONECT C18 3 C19 C17 H8 CONECT C17 3 C18 N2 C16 CONECT N2 3 C17 C23 C22 CONECT C23 4 N2 H9 H10 H11 CONECT C22 4 N2 H12 H13 H14 CONECT C16 3 C17 C15 H15 CONECT C15 3 C14 C16 H16 CONECT C8 3 C1 C13 C9 CONECT C13 3 C8 C12 H17 CONECT C12 3 C13 C11 H18 CONECT C11 3 C12 N1 C10 CONECT N1 3 C11 C21 C20 CONECT C21 4 N1 H19 H20 H21 CONECT C20 4 N1 H22 H23 H24 CONECT C10 3 C11 C9 H25 CONECT C9 3 C8 C10 H26 CONECT H1 1 O1 CONECT H2 1 C4 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C16 CONECT H16 1 C15 CONECT H17 1 C13 CONECT H18 1 C12 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C20 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C10 CONECT H26 1 C9 CONECT H27 1 C1 END HET 1OM 52 HETNAM 1OM 4-{bis[4-(dimethylamino)phenyl]methyl}phenol FORMUL 1OM C23 H26 N2 O1 RESIDUE 1ON 18 CONECT O10 1 C7 CONECT C7 3 O10 C8 C6 CONECT C8 4 C7 C9 H1 H7 CONECT C9 4 C8 C5 H2 H8 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H3 CONECT C2 3 C1 C3 H4 CONECT C5 3 C9 C6 C4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H6 CONECT H1 1 C8 CONECT H2 1 C9 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C8 CONECT H8 1 C9 END HET 1ON 18 HETSYN 1ON 1-indanone HETNAM 1ON 2,3-dihydro-1H-inden-1-one FORMUL 1ON C9 H8 O1 RESIDUE 1OP 40 CONECT C10 4 C11 C09 H1 H2 CONECT C11 4 C10 O2 H3 H4 CONECT N 3 CA H5 H6 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 N C CB HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H9 CONECT CD2 3 CG CE2 H10 CONECT CE1 3 CD1 CZ H11 CONECT CE2 3 CD2 CZ H12 CONECT CZ 3 CE1 CE2 O1 CONECT O1 2 CZ C07 CONECT C07 4 O1 C08 H13 H14 CONECT C08 4 C07 C09 H15 H16 CONECT C09 4 C10 C08 H17 H18 CONECT O2 2 C11 H19 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 N CONECT H6 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H9 1 CD1 CONECT H10 1 CD2 CONECT H11 1 CE1 CONECT H12 1 CE2 CONECT H13 1 C07 CONECT H14 1 C07 CONECT H15 1 C08 CONECT H16 1 C08 CONECT H17 1 C09 CONECT H18 1 C09 CONECT H19 1 O2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 1OP 40 HETNAM 1OP O-(5-hydroxypentyl)-L-tyrosine FORMUL 1OP C14 H21 N1 O4 RESIDUE 1OQ 28 CONECT F4 1 C14 CONECT C14 4 F4 F2 F3 C10 CONECT F2 1 C14 CONECT F3 1 C14 CONECT C10 3 C14 N2 C11 CONECT N2 2 C10 C9 CONECT C11 3 C10 C12 H1 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 C9 H3 CONECT C9 3 N2 C13 C7 CONECT C7 4 C9 C8 C4 H4 CONECT C8 2 C7 N1 CONECT N1 1 C8 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H5 CONECT C2 3 C3 C1 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C1 H8 CONECT C1 3 C2 C6 F1 CONECT F1 1 C1 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C7 CONECT H5 1 C3 CONECT H6 1 C2 CONECT H7 1 C5 CONECT H8 1 C6 END HET 1OQ 28 HETNAM 1OQ (2S)-(4-fluorophenyl)[6-(trifluoromethyl)pyridin-2-yl]e HETNAM 2 1OQ thanenitrile FORMUL 1OQ C14 H8 F4 N2 RESIDUE 1OR 52 CONECT P 4 O1P O2P O5' O3' CONECT O1P 2 P H1 CONECT O2P 1 P CONECT C5' 4 O5' C4' H2 H3 CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H5 CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H6 CONECT O2' 2 C2' H7 CONECT C1' 4 O4' C2' N9 H8 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H9 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H10 CONECT N9 3 C1' C4 C8 CONECT N6 3 C6 C26 C23 CONECT C26 4 N6 C27 H11 H12 CONECT C27 4 C26 C28 H13 H14 CONECT C28 4 C27 H15 H16 H17 CONECT C23 4 N6 C24 H18 H19 CONECT C24 4 C23 C25 H20 H21 CONECT C25 4 C24 H22 H23 H24 CONECT H1 1 O1P CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C3' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C1' CONECT H9 1 C2 CONECT H10 1 C8 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 END HET 1OR 52 HETNAM 1OR (2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]t HETNAM 2 1OR etrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-dio HETNAM 3 1OR l 2-oxide FORMUL 1OR C16 H24 N5 O6 P1 RESIDUE 1OS 27 CONECT O1 1 P CONECT P 4 O1 O2 O3 C6 CONECT O2 2 P H1 CONECT O3 2 P H2 CONECT C6 4 P N3 C5 H3 CONECT N3 3 C6 H4 H5 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C2 H8 CONECT C2 3 C8 C1 C3 CONECT C1 3 C2 N1 N2 CONECT N1 3 C1 H9 H10 CONECT N2 2 C1 H11 CONECT C3 3 C2 C4 H12 CONECT C4 3 C5 C3 H13 CONECT H1 1 O2 CONECT H2 1 O3 CONECT H3 1 C6 CONECT H4 1 N3 CONECT H5 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 N1 CONECT H10 1 N1 CONECT H11 1 N2 CONECT H12 1 C3 CONECT H13 1 C4 END HET 1OS 27 HETNAM 1OS [(R)-amino(4-carbamimidoylphenyl)methyl]phosphonic acid FORMUL 1OS C8 H12 N3 O3 P1 RESIDUE 1OT 29 CONECT O1 2 P H1 CONECT P 4 O1 O2 O3 C1 CONECT O2 2 P H2 CONECT O3 1 P CONECT C1 4 P N1 C2 H3 CONECT N1 3 C1 H4 H5 CONECT C2 3 C1 C10 C3 CONECT C10 3 C2 C9 H7 CONECT C9 3 C10 C5 H8 CONECT C5 3 C9 C4 N2 CONECT C4 3 C5 C3 H9 CONECT C3 3 C2 C4 H10 CONECT N2 3 C5 N3 C6 CONECT N3 2 N2 C8 CONECT C8 3 N3 C7 H11 CONECT C7 3 C8 C6 H12 CONECT C6 3 N2 C7 H13 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 C1 CONECT H4 1 N1 CONECT H5 1 N1 CONECT H7 1 C10 CONECT H8 1 C9 CONECT H9 1 C4 CONECT H10 1 C3 CONECT H11 1 C8 CONECT H12 1 C7 CONECT H13 1 C6 END HET 1OT 29 HETNAM 1OT {(R)-amino[4-(1H-pyrazol-1-yl)phenyl]methyl}phosphonic HETNAM 2 1OT acid FORMUL 1OT C10 H12 N3 O3 P1 RESIDUE 1OU 29 CONECT O1 1 P CONECT P 4 O1 O2 O3 C6 CONECT O2 2 P H1 CONECT O3 2 P H2 CONECT C6 4 P N4 C5 H3 CONECT N4 3 C6 H4 H5 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C2 H8 CONECT C2 3 C8 C3 N3 CONECT C3 3 C2 C4 H9 CONECT C4 3 C5 C3 H10 CONECT N3 3 C2 C1 H11 CONECT C1 3 N3 N1 N2 CONECT N1 2 C1 H12 CONECT N2 3 C1 H13 H14 CONECT H1 1 O2 CONECT H2 1 O3 CONECT H3 1 C6 CONECT H4 1 N4 CONECT H5 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 N3 CONECT H12 1 N1 CONECT H13 1 N2 CONECT H14 1 N2 END HET 1OU 29 HETNAM 1OU [(R)-amino(4-carbamimidamidophenyl)methyl]phosphonic ac HETNAM 2 1OU id FORMUL 1OU C8 H13 N4 O3 P1 RESIDUE 1OV 28 CONECT N1 2 C1 H1 CONECT C1 3 N1 N2 N3 CONECT N2 3 C1 H2 H3 CONECT N3 3 C1 C2 H4 CONECT C2 4 N3 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 N4 P H11 CONECT N4 3 C5 H12 H13 CONECT P 4 C5 O1 O3 O2 CONECT O1 1 P CONECT O3 2 P H15 CONECT O2 2 P H16 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H4 1 N3 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 N4 CONECT H13 1 N4 CONECT H15 1 O3 CONECT H16 1 O2 END HET 1OV 28 HETNAM 1OV [(1R)-1-amino-4-carbamimidamidobutyl]phosphonic acid FORMUL 1OV C5 H15 N4 O3 P1 RESIDUE 1OX 33 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C2 C7 H4 CONECT C5 3 N17 N19 H5 CONECT C6 3 C3 C7 N17 CONECT C7 3 C4 C6 N19 CONECT C8 3 C9 C10 H6 CONECT C9 3 C8 C14 H7 CONECT C10 3 C8 C12 H8 CONECT C11 3 C13 C15 H9 CONECT C12 3 C10 N20 H11 CONECT C13 3 C11 C16 N18 CONECT C14 3 C9 N18 N20 CONECT C15 3 C11 N20 O21 CONECT C16 4 C13 N19 H12 H13 CONECT N17 2 C5 C6 CONECT N18 2 C13 C14 CONECT N19 3 C5 C7 C16 CONECT N20 3 C12 C14 C15 CONECT O21 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H11 1 C12 CONECT H12 1 C16 CONECT H13 1 C16 END HET 1OX 33 HETNAM 1OX 2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidi HETNAM 2 1OX n-4-one FORMUL 1OX C16 H12 N4 O1 RESIDUE 1OY 68 CONECT C1 4 C10 N1 C2 H1 CONECT C10 3 C1 N11 O10 CONECT N11 3 C10 C12 H2 CONECT C12 4 N11 C13 H3 H4 CONECT C13 4 C12 C14 H5 H6 CONECT C14 4 C13 O14 C15 H7 CONECT O14 2 C14 H8 CONECT C15 4 C14 O15 H9 H10 CONECT O15 2 C15 H11 CONECT O10 1 C10 CONECT N1 3 C1 C4 H12 CONECT C2 4 C1 C21 C3 H14 CONECT C21 3 C2 C26 C22 CONECT C26 3 C21 C25 H15 CONECT C25 3 C26 C24 H16 CONECT C22 3 C21 F2 C23 CONECT F2 1 C22 CONECT C23 3 C22 CL2 C24 CONECT CL2 1 C23 CONECT C24 3 C25 C23 H17 CONECT C3 4 C2 C37 C31 C4 CONECT C37 2 C3 N37 CONECT N37 1 C37 CONECT C31 3 C3 C32 C36 CONECT C32 3 C31 F3 C33 CONECT F3 1 C32 CONECT C33 3 C32 C34 H18 CONECT C36 3 C31 C35 H19 CONECT C35 3 C36 C34 H20 CONECT C34 3 C33 C35 CL3 CONECT CL3 1 C34 CONECT C4 4 N1 C3 C41 H21 CONECT C41 4 C4 C42 H22 H23 CONECT C42 4 C41 C45 C44 C43 CONECT C45 4 C42 H24 H25 H26 CONECT C44 4 C42 H27 H28 H29 CONECT C43 4 C42 H30 H31 H32 CONECT H1 1 C1 CONECT H2 1 N11 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 O14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 O15 CONECT H12 1 N1 CONECT H14 1 C2 CONECT H15 1 C26 CONECT H16 1 C25 CONECT H17 1 C24 CONECT H18 1 C33 CONECT H19 1 C36 CONECT H20 1 C35 CONECT H21 1 C4 CONECT H22 1 C41 CONECT H23 1 C41 CONECT H24 1 C45 CONECT H25 1 C45 CONECT H26 1 C45 CONECT H27 1 C44 CONECT H28 1 C44 CONECT H29 1 C44 CONECT H30 1 C43 CONECT H31 1 C43 CONECT H32 1 C43 END HET 1OY 68 HETNAM 1OY (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fl HETNAM 2 1OY uorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2- HETNAM 3 1OY dimethylpropyl)-D-prolinamide FORMUL 1OY C27 H31 Cl2 F2 N3 O3 RESIDUE 1P0 52 CONECT OAA 2 CAG H1 CONECT CAG 4 OAA CAJ H2 H3 CONECT CAJ 4 CAG NAZ H4 H5 CONECT NAZ 3 CAJ CAD NAS CONECT CAD 3 NAZ CAV H6 CONECT NAS 2 NAZ NAP CONECT NAP 2 NAS CAV CONECT CAV 3 CAD NAP CAM CONECT CAM 4 CAV NAY H7 H8 CONECT NAY 3 CAM CAO CAN CONECT CAO 4 NAY CAX H10 H11 CONECT CAX 3 CAO CAF NAR CONECT CAF 3 CAX NBB H12 CONECT NAR 2 CAX NAU CONECT NAU 2 NAR NBB CONECT NBB 3 CAF NAU CAL CONECT CAL 4 NBB CAI H13 H14 CONECT CAI 4 CAL OAC H15 H16 CONECT OAC 2 CAI H17 CONECT CAN 4 NAY CAW H18 H19 CONECT CAW 3 CAN CAE NAQ CONECT CAE 3 CAW NBA H20 CONECT NAQ 2 CAW NAT CONECT NAT 2 NAQ NBA CONECT NBA 3 CAE NAT CAK CONECT CAK 4 NBA CAH H21 H22 CONECT CAH 4 CAK OAB H23 H24 CONECT OAB 2 CAH H25 CONECT H1 1 OAA CONECT H2 1 CAG CONECT H3 1 CAG CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CAD CONECT H7 1 CAM CONECT H8 1 CAM CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAF CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAI CONECT H16 1 CAI CONECT H17 1 OAC CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 CAE CONECT H21 1 CAK CONECT H22 1 CAK CONECT H23 1 CAH CONECT H24 1 CAH CONECT H25 1 OAB END HET 1P0 52 HETNAM 1P0 2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1 HETNAM 2 1P0 -diyl)]triethanol FORMUL 1P0 C15 H24 N10 O3 RESIDUE 1P1 146 CONECT C 3 N O C5 CONECT N 3 C C25 HN CONECT O 1 C CONECT C1 3 C2 N2 C3 CONECT N1 3 C3 C4 C5 CONECT O1 1 C6 CONECT C2 3 C1 C5 H2 CONECT N2 3 C1 C6 HN2 CONECT O2 1 C12 CONECT C3 3 C1 N1 H3 CONECT N3 3 C8 C9 C10 CONECT O3 1 C17 CONECT C4 4 N1 H4 H4A H4B CONECT N4 3 C7 C12 HN4 CONECT O4 1 C22 CONECT C5 3 C N1 C2 CONECT N5 3 C14 C15 C16 CONECT O5 1 C26 CONECT C6 3 O1 N2 C10 CONECT N6 2 C13 C16 CONECT O6 1 C32 CONECT C7 3 N4 C8 C11 CONECT N7 3 C13 C17 HN7 CONECT O7 1 C38 CONECT C8 3 N3 C7 H8 CONECT N8 3 C18 C20 C21 CONECT O8 1 C43 CONECT C9 4 N3 H9 H9A H9B CONECT N9 2 C18 C19 CONECT O9 1 C48 CONECT C10 3 N3 C6 C11 CONECT N10 3 C19 C22 HN10 CONECT C11 3 C7 C10 H11 CONECT N11 3 C23 HN11 HN1A CONECT C12 3 O2 N4 C16 CONECT N12 3 C26 C51 HN12 CONECT C13 3 N6 N7 C14 CONECT N13 3 C29 C30 C31 CONECT C14 3 N5 C13 H14 CONECT N14 3 C27 C32 HN14 CONECT C15 4 N5 H15 H15A H15B CONECT N15 3 C35 C36 C37 CONECT C16 3 N5 N6 C12 CONECT N16 3 C34 C38 HN16 CONECT C17 3 O3 N7 C18 CONECT N17 3 C40 C41 C42 CONECT C18 3 N8 N9 C17 CONECT N18 2 C39 C42 CONECT C19 3 N9 N10 C20 CONECT N19 3 C39 C43 HN19 CONECT C20 3 N8 C19 H20 CONECT N20 3 C44 C46 C47 CONECT C21 4 N8 H21 H21A H21B CONECT N21 2 C44 C45 CONECT C22 3 O4 N10 C49 CONECT N22 3 C45 C48 HN22 CONECT C23 4 N11 C24 C48 H23 CONECT N23 3 C49 HN23 HN2A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N C24 H25 H25A CONECT C26 3 O5 N12 C31 CONECT C27 3 N14 C28 C29 CONECT C28 3 C27 C31 H28 CONECT C29 3 N13 C27 H29 CONECT C30 4 N13 H30 H30A H30B CONECT C31 3 N13 C26 C28 CONECT C32 3 O6 N14 C37 CONECT C33 3 C34 C37 H33 CONECT C34 3 N16 C33 C35 CONECT C35 3 N15 C34 H35 CONECT C36 4 N15 H36 H36A H36B CONECT C37 3 N15 C32 C33 CONECT C38 3 O7 N16 C42 CONECT C39 3 N18 N19 C40 CONECT C40 3 N17 C39 H40 CONECT C41 4 N17 H41 H41A H41B CONECT C42 3 N17 N18 C38 CONECT C43 3 O8 N19 C44 CONECT C44 3 N20 N21 C43 CONECT C45 3 N21 N22 C46 CONECT C46 3 N20 C45 H46 CONECT C47 4 N20 H47 H47A H47B CONECT C48 3 O9 N22 C23 CONECT C49 4 C22 N23 C50 H49 CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 N12 C50 H51 H51A CONECT HN 1 N CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN16 1 N16 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 END HET 1P1 146 HETSYN 1P1 Cyclic Polyamide HETNAM 1P1 (22R,51R)-22,51-diamino-5,11,17,28,34,40,46,57-octameth HETNAM 2 1P1 yl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,6 HETNAM 3 1P1 0,61,64,65-docosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~ HETNAM 4 1P1 16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexacont HETNAM 5 1P1 a-1(58),4(66),6,10(65),12,16(64),18,27(63),29,33(62),35 HETNAM 6 1P1 ,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32 HETNAM 7 1P1 ,38,44,50,55-decone FORMUL 1P1 C52 H60 N24 O10 RESIDUE 1P2 148 CONECT C 3 N O C5 CONECT N 3 C C25 HN CONECT O 1 C CONECT C1 3 C2 N2 C3 CONECT N1 3 C3 C4 C5 CONECT O1 1 C6 CONECT C2 3 C1 C5 H2 CONECT N2 3 C1 C6 HN2 CONECT O2 1 C12 CONECT C3 3 C1 N1 H3 CONECT N3 3 C8 C9 C10 CONECT O3 1 C17 CONECT C4 4 N1 H4 H4A H4B CONECT N4 3 C7 C12 HN4 CONECT O4 1 C22 CONECT C5 3 C N1 C2 CONECT N5 3 C14 C15 C16 CONECT O5 1 C26 CONECT C6 3 O1 N2 C10 CONECT O6 1 C32 CONECT C7 3 N4 C8 C11 CONECT N7 3 C13 C17 HN7 CONECT O7 1 C38 CONECT C8 3 N3 C7 H8 CONECT N8 3 C18 C20 C21 CONECT O8 1 C43 CONECT C9 4 N3 H9 H9A H9B CONECT N9 2 C18 C19 CONECT O9 1 C48 CONECT C10 3 N3 C6 C11 CONECT N10 3 C19 C22 HN10 CONECT C11 3 C7 C10 H11 CONECT N11 3 C24 HN11 HN1A CONECT C12 3 O2 N4 C16 CONECT N12 3 C26 C51 HN12 CONECT C13 3 N7 C14 C60 CONECT N13 3 C29 C30 C31 CONECT C14 3 N5 C13 H14 CONECT N14 3 C27 C32 HN14 CONECT C15 4 N5 H15 H15A H15B CONECT N15 3 C35 C36 C37 CONECT C16 3 N5 C12 C60 CONECT N16 3 C34 C38 HN16 CONECT C17 3 O3 N7 C18 CONECT N17 3 C40 C41 C42 CONECT C18 3 N8 N9 C17 CONECT C19 3 N9 N10 C20 CONECT N19 3 C39 C43 HN19 CONECT C20 3 N8 C19 H20 CONECT N20 3 C44 C46 C47 CONECT C21 4 N8 H21 H21A H21B CONECT N21 2 C44 C45 CONECT C22 3 O4 N10 C49 CONECT N22 3 C45 C48 HN22 CONECT C23 4 C24 C48 H23 H23A CONECT N23 3 C50 HN23 HN2A CONECT C24 4 N11 C23 C25 H24 CONECT C25 4 N C24 H25 H25A CONECT C26 3 O5 N12 C31 CONECT C27 3 N14 C28 C29 CONECT C28 3 C27 C31 H28 CONECT C29 3 N13 C27 H29 CONECT C30 4 N13 H30 H30A H30B CONECT C31 3 N13 C26 C28 CONECT C32 3 O6 N14 C37 CONECT C33 3 C34 C37 H33 CONECT C34 3 N16 C33 C35 CONECT C35 3 N15 C34 H35 CONECT C36 4 N15 H36 H36A H36B CONECT C37 3 N15 C32 C33 CONECT C38 3 O7 N16 C42 CONECT C39 3 N19 C40 C61 CONECT C40 3 N17 C39 H40 CONECT C41 4 N17 H41 H41A H41B CONECT C42 3 N17 C38 C61 CONECT C43 3 O8 N19 C44 CONECT C44 3 N20 N21 C43 CONECT C45 3 N21 N22 C46 CONECT C46 3 N20 C45 H46 CONECT C47 4 N20 H47 H47A H47B CONECT C48 3 O9 N22 C23 CONECT C49 4 C22 C50 H49 H49A CONECT C50 4 N23 C49 C51 H50 CONECT C51 4 N12 C50 H51 H51A CONECT C60 3 C13 C16 H60 CONECT C61 3 C39 C42 H61 CONECT HN 1 N CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN16 1 N16 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H60 1 C60 CONECT H61 1 C61 END HET 1P2 148 HETNAM 1P2 (23R,52R)-23,52-diamino-5,11,17,28,34,40,46,57-octameth HETNAM 2 1P2 yl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,6 HETNAM 3 1P2 0,64-icosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~. HETNAM 4 1P2 1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58) HETNAM 5 1P2 ,4(66),6,10(65),12,16(64),18,27(63),29,33(62),35,39(61) HETNAM 6 1P2 ,41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44, HETNAM 7 1P2 50,55-decone FORMUL 1P2 C54 H62 N22 O10 RESIDUE 1P3 25 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT C3 4 C2 C20 C4 H3 CONECT C20 4 C3 N1 H201 H202 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT N1 3 C20 C6 C10 CONECT C6 4 C5 N1 H6C1 H6C2 CONECT C7 4 C10 H7C1 H7C2 H7C3 CONECT C10 3 N1 C7 O11 CONECT O11 1 C10 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3 1 C3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET 1P3 25 HETNAM 1P3 (3R)-1-ACETYL-3-METHYLPIPERIDINE FORMUL 1P3 C8 H15 N1 O1 RESIDUE 1P4 61 CONECT OAA 2 CAG H1 CONECT CAG 4 OAA CAJ H2 H3 CONECT CAJ 4 CAG CAM H4 H5 CONECT CAM 4 CAJ NBC H6 H7 CONECT NBC 3 CAM CAD NAV CONECT CAD 3 NBC CAY H8 CONECT NAV 2 NBC NAS CONECT NAS 2 NAV CAY CONECT CAY 3 CAD NAS CAP CONECT CAP 4 CAY NBB H9 H10 CONECT NBB 3 CAP CAR CAQ CONECT CAR 4 NBB CBA H12 H13 CONECT CBA 3 CAR CAF NAU CONECT CAF 3 CBA NBE H14 CONECT NAU 2 CBA NAX CONECT NAX 2 NAU NBE CONECT NBE 3 CAF NAX CAO CONECT CAO 4 NBE CAL H15 H16 CONECT CAL 4 CAO CAI H17 H18 CONECT CAI 4 CAL OAC H19 H20 CONECT OAC 2 CAI H21 CONECT CAQ 4 NBB CAZ H22 H23 CONECT CAZ 3 CAQ CAE NAT CONECT CAE 3 CAZ NBD H24 CONECT NAT 2 CAZ NAW CONECT NAW 2 NAT NBD CONECT NBD 3 CAE NAW CAN CONECT CAN 4 NBD CAK H25 H26 CONECT CAK 4 CAN CAH H27 H28 CONECT CAH 4 CAK OAB H29 H30 CONECT OAB 2 CAH H31 CONECT H1 1 OAA CONECT H2 1 CAG CONECT H3 1 CAG CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAD CONECT H9 1 CAP CONECT H10 1 CAP CONECT H12 1 CAR CONECT H13 1 CAR CONECT H14 1 CAF CONECT H15 1 CAO CONECT H16 1 CAO CONECT H17 1 CAL CONECT H18 1 CAL CONECT H19 1 CAI CONECT H20 1 CAI CONECT H21 1 OAC CONECT H22 1 CAQ CONECT H23 1 CAQ CONECT H24 1 CAE CONECT H25 1 CAN CONECT H26 1 CAN CONECT H27 1 CAK CONECT H28 1 CAK CONECT H29 1 CAH CONECT H30 1 CAH CONECT H31 1 OAB END HET 1P4 61 HETNAM 1P4 3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1 HETNAM 2 1P4 -diyl)]tripropan-1-ol FORMUL 1P4 C18 H30 N10 O3 RESIDUE 1P5 55 CONECT N3 3 C4 C6 C2 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 H5 H5A H5B CONECT C6 3 N3 C8 O7 CONECT C8 4 C6 C10 C14 H8 CONECT C10 4 C8 C11 H10 H10A CONECT C15 3 N13 C16 N20 CONECT C17 3 C21 C16 N18 CONECT C21 3 C17 C22 C29 CONECT C22 3 C21 N23 N27 CONECT C24 3 N23 C25 H24 CONECT C26 3 C25 N27 H26 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 N3 C1 H2 H2A CONECT O7 1 C6 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C15 C12 C14 CONECT C14 4 C8 N13 H14 H14A CONECT C16 3 C15 C17 H16 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 H19 CONECT N20 2 C15 C19 CONECT N23 2 C22 C24 CONECT C25 3 C24 C26 H25 CONECT N27 3 C22 C26 N28 CONECT N28 2 N27 C29 CONECT C29 3 C21 N28 N30 CONECT N30 3 C29 HN30 HN3A CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H25 1 C25 CONECT HN30 1 N30 CONECT HN3A 1 N30 END HET 1P5 55 HETNAM 1P5 (3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimid HETNAM 2 1P5 in-4-yl]-N,N-diethylpiperidine-3-carboxamide FORMUL 1P5 C20 H26 N8 O1 RESIDUE 1P6 42 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 N4 C21 H2 CONECT N4 3 C2 C5 HN4 CONECT C5 3 N4 N6 C10 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 C11 CONECT C10 3 C5 C9 H10 CONECT C11 3 C9 C12 C19 CONECT C12 3 C11 N13 N17 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 3 C12 C16 N18 CONECT N18 2 N17 C19 CONECT C19 3 C11 N18 N20 CONECT N20 3 C19 HN20 HN2A CONECT C21 3 C2 C22 C27 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 F25 C26 CONECT F25 1 C24 CONECT C26 3 C24 C27 H26 CONECT C27 3 C21 C26 H27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 END HET 1P6 42 HETNAM 1P6 3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-y HETNAM 2 1P6 l)pyrazolo[1,5-a]pyrimidin-2-amine FORMUL 1P6 C18 H16 F1 N7 RESIDUE 1P7 17 CONECT O9 1 C8 CONECT C8 3 O9 N7 C10 CONECT N7 3 C8 C6 H5 CONECT C6 4 N7 C5 H1 H6 CONECT C10 3 C8 C11 C5 CONECT C11 3 C10 C2 H2 CONECT C2 3 C11 CL1 C3 CONECT CL1 1 C2 CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 C3 H3 CONECT C3 3 C2 C4 H4 CONECT H1 1 C6 CONECT H2 1 C11 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5 1 N7 CONECT H6 1 C6 END HET 1P7 17 HETNAM 1P7 6-chloro-2,3-dihydro-1H-isoindol-1-one FORMUL 1P7 C8 H6 Cl1 N1 O1 RESIDUE 1P8 17 CONECT O8 1 C7 CONECT C7 3 O8 C6 N9 CONECT C6 4 C7 C5 H1 H2 CONECT N9 3 C7 C10 H3 CONECT C10 3 N9 C11 C5 CONECT C11 3 C10 C2 H4 CONECT C2 3 C11 BR1 C3 CONECT BR1 1 C2 CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H6 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 N9 CONECT H4 1 C11 CONECT H5 1 C4 CONECT H6 1 C3 END HET 1P8 17 HETNAM 1P8 6-bromo-1,3-dihydro-2H-indol-2-one FORMUL 1P8 C8 H6 Br1 N1 O1 RESIDUE 1P9 52 CONECT O22 1 C21 CONECT C21 3 O22 N20 C23 CONECT N20 3 C21 C19 H1 CONECT C23 4 C21 C24 H2 H3 CONECT C24 3 C23 C19 C14 CONECT C19 3 N20 C24 C18 CONECT C18 3 C19 C16 H4 CONECT C16 3 C18 BR1 C15 CONECT BR1 1 C16 CONECT C15 3 C16 C14 H5 CONECT C14 3 C24 C15 C13 CONECT C13 4 C14 N12 H6 H7 CONECT N12 3 C13 C10 C25 CONECT C10 3 N12 O11 N9 CONECT O11 1 C10 CONECT C25 3 N12 C30 C26 CONECT C30 3 C25 C29 N9 CONECT C29 3 C30 C28 H8 CONECT C28 3 C29 C27 H9 CONECT C27 3 C28 C26 H10 CONECT C26 3 C25 C27 H11 CONECT N9 3 C10 C30 C4 CONECT C4 4 N9 C5 C3 H12 CONECT C5 4 C4 C6 H13 H14 CONECT C6 3 C5 O8 O7 CONECT O8 1 C6 CONECT O7 2 C6 H15 CONECT C3 4 C4 C2 H16 H17 CONECT C2 4 C3 C1 H18 H19 CONECT C1 4 C2 H20 H21 H22 CONECT H1 1 N20 CONECT H2 1 C23 CONECT H3 1 C23 CONECT H4 1 C18 CONECT H5 1 C15 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C29 CONECT H9 1 C28 CONECT H10 1 C27 CONECT H11 1 C26 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 O7 CONECT H16 1 C3 CONECT H17 1 C3 CONECT H18 1 C2 CONECT H19 1 C2 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C1 END HET 1P9 52 HETNAM 1P9 (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)met HETNAM 2 1P9 hyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic ac HETNAM 3 1P9 id FORMUL 1P9 C22 H22 Br1 N3 O4 RESIDUE 1PA 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH CONECT CH 4 CZ CO HH2 HH3 CONECT CO 3 CH O1 O2 CONECT O1 2 CO HO1 CONECT O2 1 CO CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH2 1 CH CONECT HH3 1 CH CONECT HO1 1 O1 CONECT HXT 1 OXT END HET 1PA 29 HETSYN 1PA p-(carboxymethyl)phenylalanine HETNAM 1PA 4-(carboxymethyl)-L-phenylalanine FORMUL 1PA C11 H13 N1 O4 RESIDUE 1PB 32 CONECT CP 3 CO CQ HP CONECT CA 3 CB CG HA CONECT CB 3 CA CC HB CONECT CC 4 CB CD HCC1 HCC2 CONECT CD 4 CC C1 HDC1 HDC2 CONECT CG 3 CA CH CL CONECT CH 3 CG CI HH CONECT CI 3 CH CJ HI CONECT C1 3 CD CN CR CONECT CJ 3 CI CK HJ CONECT CK 3 CJ CL HK CONECT CL 3 CG CK HL CONECT CN 3 C1 CO HN CONECT CO 3 CP CN HO CONECT CQ 3 CP CR HQ CONECT CR 3 C1 CQ HR CONECT HP 1 CP CONECT HA 1 CA CONECT HB 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HH 1 CH CONECT HI 1 CI CONECT HJ 1 CJ CONECT HK 1 CK CONECT HL 1 CL CONECT HN 1 CN CONECT HO 1 CO CONECT HQ 1 CQ CONECT HR 1 CR END HET 1PB 32 HETSYN 1PB [(1E)-4-PHENYLBUT-1-ENYL]BENZENE HETNAM 1PB 1,4-DIPHENYL-2-BUTENE FORMUL 1PB C16 H16 RESIDUE 1PC 43 CONECT CP 4 CO CQ HP1 HP2 CONECT CA 3 CB CF CG CONECT CB 3 CA CC HB CONECT CC 3 CB CD HC CONECT CD 3 CC CE HD CONECT CE 3 CD CF HE CONECT CF 3 CA CE HF CONECT CG 4 CA CH CL NM CONECT CH 4 CG CI HH1 HH2 CONECT CI 4 CH CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CG CK HL1 HL2 CONECT NM 3 CG CN CR CONECT CN 4 NM CO HN1 HN2 CONECT CO 4 CP CN HO1 HO2 CONECT CQ 4 CP CR HQ1 HQ2 CONECT CR 4 NM CQ HR1 HR2 CONECT HP1 1 CP CONECT HP2 1 CP CONECT HB 1 CB CONECT HC 1 CC CONECT HD 1 CD CONECT HE 1 CE CONECT HF 1 CF CONECT HH1 1 CH CONECT HH2 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL1 1 CL CONECT HL2 1 CL CONECT HN1 1 CN CONECT HN2 1 CN CONECT HO1 1 CO CONECT HO2 1 CO CONECT HQ1 1 CQ CONECT HQ2 1 CQ CONECT HR1 1 CR CONECT HR2 1 CR END HET 1PC 43 HETSYN 1PC PHENCYCLIDINE HETNAM 1PC 1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE FORMUL 1PC C17 H25 N1 RESIDUE 1PD 57 CONECT O31 1 S35 CONECT S35 4 O31 O30 C8 N25 CONECT O30 1 S35 CONECT C8 3 S35 C3 C6 CONECT C3 3 C8 C7 H3 CONECT C7 3 C3 O33 C2 CONECT O33 2 C7 C18 CONECT C18 4 O33 C15 H18 H18A CONECT C15 3 C18 O29 N27 CONECT O29 1 C15 CONECT N27 3 C15 HN27 HN2A CONECT C2 3 C7 C1 H2 CONECT N25 3 S35 C13 HN25 CONECT C13 3 N25 N23 C11 CONECT N23 2 C13 C6 CONECT C6 3 C8 N23 C1 CONECT C1 3 C2 C6 H1 CONECT C11 3 C13 C12 C14 CONECT C12 3 C11 O32 C10 CONECT O32 2 C12 HO32 CONECT C14 3 C11 O28 N26 CONECT O28 1 C14 CONECT N26 3 C14 C20 N24 CONECT C20 4 N26 C19 H20 H20A CONECT C19 4 C20 C21 H19 H19A CONECT C21 4 C19 C17 C16 H21 CONECT C17 4 C21 H17 H17A H17B CONECT C16 4 C21 H16 H16A H16B CONECT N24 2 N26 C10 CONECT C10 3 C12 N24 C9 CONECT C9 3 C10 S34 C4 CONECT S34 2 C9 C5 CONECT C5 3 S34 N22 H5 CONECT N22 2 C5 C4 CONECT C4 3 C9 N22 H4 CONECT H3 1 C3 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H2 1 C2 CONECT HN25 1 N25 CONECT H1 1 C1 CONECT HO32 1 O32 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H5 1 C5 CONECT H4 1 C4 END HET 1PD 57 HETSYN 1PD 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol HETSYN 2 1PD -5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-be HETSYN 3 1PD nzothiadiazin-7-yl}oxy)acetamide HETNAM 1PD 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol HETNAM 2 1PD -5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4- HETNAM 3 1PD benzothiadiazin-7-yl}oxy)acetamide FORMUL 1PD C21 H22 N6 O6 S2 RESIDUE 1PE 38 CONECT OH2 2 C12 HO2 CONECT C12 4 OH2 C22 H121 H122 CONECT C22 4 C12 OH3 H221 H222 CONECT OH3 2 C22 C23 CONECT C13 4 C23 OH4 H131 H132 CONECT C23 4 OH3 C13 H231 H232 CONECT OH4 2 C13 C24 CONECT C14 4 C24 OH5 H141 H142 CONECT C24 4 OH4 C14 H241 H242 CONECT OH5 2 C14 C25 CONECT C15 4 C25 OH6 H151 H152 CONECT C25 4 OH5 C15 H251 H252 CONECT OH6 2 C15 C26 CONECT C16 4 C26 OH7 H161 H162 CONECT C26 4 OH6 C16 H261 H262 CONECT OH7 2 C16 HO7 CONECT HO2 1 OH2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO7 1 OH7 END HET 1PE 38 HETSYN 1PE PEG400 HETNAM 1PE PENTAETHYLENE GLYCOL FORMUL 1PE C10 H22 O6 RESIDUE 1PF 64 CONECT C10 3 C28 C09 C11 CONECT C14 3 C15 N13 C27 CONECT C15 3 C14 C16 H1 CONECT C16 3 C15 C17 H2 CONECT C17 3 C16 C18 H3 CONECT C20 4 O19 C21 H4 H5 CONECT C22 4 C23 C21 H6 H7 CONECT C23 4 C22 C24 H8 H9 CONECT C24 4 C23 C25 H10 H11 CONECT C31 4 C30 N02 H12 H13 CONECT C30 4 C31 C05 H14 H15 CONECT C28 3 C10 C29 H16 CONECT C26 4 C25 C21 H17 H18 CONECT C25 4 C24 C26 H19 H20 CONECT C18 3 C17 O19 C27 CONECT C01 4 N02 H21 H22 H23 CONECT N02 3 C31 C01 C03 CONECT C03 4 N02 C04 H25 H26 CONECT C04 4 C03 C05 H27 H28 CONECT C05 4 C30 C04 O06 H29 CONECT O06 2 C05 C07 CONECT C07 3 O06 C08 C29 CONECT C08 3 C07 C09 H30 CONECT C09 3 C10 C08 H31 CONECT C11 3 C10 N12 C27 CONECT N12 3 C11 N13 H32 CONECT N13 2 C14 N12 CONECT O19 2 C20 C18 CONECT C21 4 C20 C22 C26 H33 CONECT C27 3 C14 C18 C11 CONECT C29 3 C28 C07 H34 CONECT H1 1 C15 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 C20 CONECT H5 1 C20 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C31 CONECT H13 1 C31 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C28 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C01 CONECT H22 1 C01 CONECT H23 1 C01 CONECT H25 1 C03 CONECT H26 1 C03 CONECT H27 1 C04 CONECT H28 1 C04 CONECT H29 1 C05 CONECT H30 1 C08 CONECT H31 1 C09 CONECT H32 1 N12 CONECT H33 1 C21 CONECT H34 1 C29 END HET 1PF 64 HETNAM 1PF 4-(cyclohexylmethoxy)-3-{4-[(1-methylpiperidin-4-yl)oxy HETNAM 2 1PF ]phenyl}-2H-indazole FORMUL 1PF C26 H33 N3 O2 RESIDUE 1PG 41 CONECT C2 4 O1 C3 H21 H22 CONECT C1 4 O1 H11 H12 H13 CONECT O1 2 C2 C1 CONECT O2 2 C3 C4 CONECT C3 4 C2 O2 H31 H32 CONECT C4 4 O2 C5 H41 H42 CONECT C5 4 C4 O3 H51 H52 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 H61 H62 CONECT C7 4 C6 O4 H71 H72 CONECT O4 2 C7 C8 CONECT C8 4 O4 C9 H81 H82 CONECT C9 4 C8 O5 H91 H92 CONECT O5 2 C9 C10 CONECT C10 4 O5 C11 H101 H102 CONECT C11 4 C10 O6 H111 H112 CONECT O6 2 C11 HO6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO6 1 O6 END HET 1PG 41 HETNAM 1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-E HETNAM 2 1PG THANOL FORMUL 1PG C11 H24 O6 RESIDUE 1PH 47 CONECT C10 3 N11 C09 C28 CONECT N11 3 C10 N12 H1 CONECT N12 2 N11 C13 CONECT C13 3 N12 C14 C28 CONECT C14 3 C13 C15 H2 CONECT C15 3 C14 C16 H3 CONECT C16 3 C15 N17 C27 CONECT C18 3 C20 N17 O19 CONECT C22 3 C21 C23 H4 CONECT C20 4 C18 C21 H5 H6 CONECT C21 3 C22 C20 C26 CONECT C23 3 C22 C24 H7 CONECT N01 3 S02 H8 H9 CONECT S02 4 N01 O03 O04 C05 CONECT O03 1 S02 CONECT O04 1 S02 CONECT C05 3 S02 C06 C29 CONECT C06 3 C05 C07 H10 CONECT C07 3 C06 C08 H11 CONECT C08 3 C07 C09 H12 CONECT C09 3 C10 C08 C29 CONECT N17 3 C16 C18 H13 CONECT O19 1 C18 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 C26 H15 CONECT C26 3 C21 C25 H16 CONECT C27 3 C16 C28 H17 CONECT C28 3 C10 C13 C27 CONECT C29 3 C05 C09 H18 CONECT H1 1 N11 CONECT H2 1 C14 CONECT H3 1 C15 CONECT H4 1 C22 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C23 CONECT H8 1 N01 CONECT H9 1 N01 CONECT H10 1 C06 CONECT H11 1 C07 CONECT H12 1 C08 CONECT H13 1 N17 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 C29 END HET 1PH 47 HETNAM 1PH 2-phenyl-N-[3-(3-sulfamoylphenyl)-2H-indazol-5-yl]aceta HETNAM 2 1PH mide FORMUL 1PH C21 H18 N4 O3 S1 RESIDUE 1PI 32 CONECT C 3 O CA H4 CONECT N 3 CA H H2 CONECT O 1 C CONECT C1 4 C2 CG H1 H1A CONECT C2 4 C1 C3 H2B H2A CONECT C3 4 C2 NE H3 H3A CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 C3 CD CZ CONECT CG 4 C1 CB CD HG CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT H4 1 C CONECT H 1 N CONECT H2 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2B 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 END HET 1PI 32 HETNAM 1PI (3R)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximi HETNAM 2 1PI damide FORMUL 1PI C9 H18 N4 O1 RESIDUE 1PJ 26 CONECT C6 3 C2 C10 H1 CONECT C5 3 O8 O9 C1 CONECT C4 4 C1 C3 H2 H3 CONECT C2 3 C6 C1 C7 CONECT O8 2 C5 H4 CONECT O9 1 C5 CONECT C1 4 C5 C4 C2 C3 CONECT C3 4 C4 C1 H5 H6 CONECT C10 3 C6 C12 H7 CONECT C12 3 C10 O13 C11 CONECT O13 2 C12 C14 CONECT C14 4 O13 H8 H9 H10 CONECT C11 3 C12 C7 H11 CONECT C7 3 C2 C11 H12 CONECT H1 1 C6 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 O8 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C10 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C11 CONECT H12 1 C7 END HET 1PJ 26 HETNAM 1PJ 1-(4-methoxyphenyl)cyclopropanecarboxylic acid FORMUL 1PJ C11 H12 O3 RESIDUE 1PK 23 CONECT N14 3 C11 H1 H2 CONECT C11 3 N14 N5 N7 CONECT N5 3 C11 C2 H3 CONECT N7 2 C11 C3 CONECT C3 3 N7 C8 C1 CONECT C8 3 C3 C13 H4 CONECT C13 3 C8 C10 H5 CONECT C10 3 C13 C4 H6 CONECT C4 3 C10 C1 C9 CONECT C1 3 C3 C4 C2 CONECT C9 3 C4 C12 H7 CONECT C12 3 C9 C6 H8 CONECT C6 3 C12 C2 H9 CONECT C2 3 N5 C1 C6 CONECT H1 1 N14 CONECT H2 1 N14 CONECT H3 1 N5 CONECT H4 1 C8 CONECT H5 1 C13 CONECT H6 1 C10 CONECT H7 1 C9 CONECT H8 1 C12 CONECT H9 1 C6 END HET 1PK 23 HETNAM 1PK 1H-perimidin-2-amine FORMUL 1PK C11 H9 N3 RESIDUE 1PL 39 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C10 C11 C4 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C5 H121 H122 CONECT C5 4 C12 C4 C6 H5 CONECT C4 4 C9 C5 C3 C8 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C14 C15 C1 CONECT C14 4 C2 H141 H142 H143 CONECT C15 4 C2 H151 H152 H153 CONECT C1 4 C2 C8 H11 H12 CONECT C8 4 C4 C1 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 C13 CONECT C13 3 C6 O1 O2 CONECT O1 2 C13 HO1 CONECT O2 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT HO1 1 O1 END HET 1PL 39 HETNAM 1PL (1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octa HETNAM 2 1PL hydrocyclopenta[c]pentalene-4-carboxylic acid FORMUL 1PL C15 H22 O2 RESIDUE 1PM 60 CONECT N3 3 C4 C2 C11 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT C11 3 N3 N12 N16 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 N21 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C11 C15 CONECT N21 3 C13 C22 C26 CONECT C22 4 N21 C23 H22 H221 CONECT C23 4 C22 N24 H23 H231 CONECT N24 3 C23 C25 C27 CONECT C25 4 N24 C26 H25 H24 CONECT C26 4 N21 C25 C31 H251 CONECT C27 3 N24 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 C30 CONECT C30 4 O29 H301 H302 H303 CONECT C31 4 C26 C32 H311 H312 CONECT C32 3 C31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C36 H35 CONECT C36 4 N34 C41 H361 H362 CONECT C41 3 C36 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 O47 CONECT C45 3 C44 C46 O49 CONECT C46 3 C41 C45 H46 CONECT O47 2 C44 C48 CONECT C48 4 O47 O49 H481 H482 CONECT O49 2 C45 C48 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H35 1 N34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H24 1 C25 CONECT H251 1 C26 END HET 1PM 60 HETNAM 1PM methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2- HETNAM 2 1PM oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperaz HETNAM 3 1PM ine-1-carboxylate FORMUL 1PM C23 H25 N7 O5 RESIDUE 1PN 37 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 H2 CONECT C3 3 C2 N4 C9 CONECT N4 3 C3 C5 HN4 CONECT C5 4 S1 N4 C6 H5 CONECT C6 4 C5 C7 C15 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT C9 3 C3 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 C12 CONECT C12 4 O11 C13 H12 H12A CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 H14 H14A CONECT C15 4 C6 C16 O17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT O17 2 C15 C18 CONECT C18 3 O17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 H20 H20A H20B CONECT H2 1 C2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET 1PN 37 HETSYN 1PN "(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROP HETSYN 2 1PN ANE, Bound form" HETNAM 1PN prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan HETNAM 2 1PN -2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate FORMUL 1PN C13 H17 N1 O5 S1 RESIDUE 1PO 83 CONECT O01 1 C02 CONECT C02 3 O01 N03 H1 CONECT N03 3 C02 C04 C05 CONECT C04 4 N03 H2 H3 H4 CONECT C05 3 N03 C06 H5 CONECT C06 3 C05 C07 H6 CONECT C07 4 C06 C08 H7 H8 CONECT C08 4 C07 O09 C11 H9 CONECT O09 2 C08 C10 CONECT C10 4 O09 H10 H11 H12 CONECT C11 4 C08 C12 C13 H13 CONECT C12 4 C11 H14 H15 H16 CONECT C13 3 C11 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 C16 H17 CONECT C16 3 C15 C17 H18 CONECT C17 4 C16 C18 C19 H19 CONECT C18 4 C17 H20 H21 H22 CONECT C19 4 C17 O20 C22 H23 CONECT O20 2 C19 C21 CONECT C21 4 O20 H24 H25 H26 CONECT C22 4 C19 C23 C24 H27 CONECT C23 4 C22 H28 H29 H30 CONECT C24 4 C22 C25 O30 H31 CONECT C25 4 C24 C26 C27 H32 CONECT C26 4 C25 H33 H34 H35 CONECT C27 4 C25 O28 H36 H37 CONECT O28 2 C27 C29 CONECT C29 4 O28 O30 C31 H38 CONECT O30 2 C24 C29 CONECT C31 3 C29 C32 C36 CONECT C32 3 C31 C33 H39 CONECT C33 3 C32 C34 H40 CONECT C34 3 C33 C35 O37 CONECT C35 3 C34 C36 H41 CONECT C36 3 C31 C35 H42 CONECT O37 2 C34 C38 CONECT C38 4 O37 H43 H44 H45 CONECT H1 1 C02 CONECT H2 1 C04 CONECT H3 1 C04 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C07 CONECT H9 1 C08 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C24 CONECT H32 1 C25 CONECT H33 1 C26 CONECT H34 1 C26 CONECT H35 1 C26 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H38 1 C29 CONECT H39 1 C32 CONECT H40 1 C33 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C38 CONECT H44 1 C38 CONECT H45 1 C38 END HET 1PO 83 HETNAM 1PO N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5 HETNAM 2 1PO S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-di HETNAM 3 1PO methyl-6-oxododeca-1,7-dien-1-yl}-N-methylformamide FORMUL 1PO C30 H45 N1 O7 RESIDUE 1PP 47 CONECT O27 1 C17 CONECT C17 3 O27 N18 N16 CONECT N18 3 C17 C19 H18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 CL1 C21 CONECT CL1 1 C20 CONECT C21 3 C20 CL2 C22 CONECT CL2 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT N16 3 C17 C11 H16 CONECT C11 3 N16 C10 N7 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C12 N8 CONECT C12 4 C9 C15 C14 C13 CONECT C15 4 C12 H151 H152 H153 CONECT C14 4 C12 H141 H142 H143 CONECT C13 4 C12 H131 H132 H133 CONECT N8 2 C9 N7 CONECT N7 3 C11 N8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H18 1 N18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H16 1 N16 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 1PP 47 HETNAM 1PP 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlo HETNAM 2 1PP rophenyl)urea FORMUL 1PP C20 H20 Cl2 N4 O1 RESIDUE 1PQ 40 CONECT C1 4 O1 H1 H2 H3 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C15 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 N1 C10 CONECT N1 3 C4 C5 H5 CONECT C5 4 N1 C6 C7 H6 CONECT C6 4 C5 H7 H8 H9 CONECT C7 4 C5 C8 H10 H11 CONECT C8 4 C7 C9 H12 H13 CONECT C9 4 C8 N2 H14 H15 CONECT N2 3 C9 H16 H17 CONECT C10 3 C4 N3 C14 CONECT N3 2 C10 C11 CONECT C11 3 N3 C12 H19 CONECT C12 3 C11 C13 H20 CONECT C13 3 C12 C14 H21 CONECT C14 3 C10 C13 C15 CONECT C15 3 C2 C14 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N1 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 N2 CONECT H17 1 N2 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C15 END HET 1PQ 40 HETSYN 1PQ primaquine HETNAM 1PQ (4S)-N~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine FORMUL 1PQ C15 H21 N3 O1 RESIDUE 1PR 66 CONECT O9' 2 P7' H9' CONECT O8' 2 P7' H8' CONECT O'1 1 P7' CONECT O6' 2 C5' P7' CONECT C5' 4 O6' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C5 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C9 C5 CONECT C9 3 C4 O9 N9 CONECT O9 1 C9 CONECT N9 3 C9 HN91 HN92 CONECT N6 3 C5 C7 HN6 CONECT C5 3 N1 C4 N6 CONECT C7 4 N6 N8 H71 H72 CONECT C1B 4 C2B N8 H'1 H'2 CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B O6B H5A1 H5A2 CONECT N8 3 C7 C1B HN8 CONECT O2B 2 C2B HO2 CONECT O3B 2 C3B HO3 CONECT O4B 2 C4B HO4 CONECT O6B 2 C5B P7B CONECT P7B 4 O6B O'L O8B O9B CONECT O'L 1 P7B CONECT O8B 2 P7B H8B CONECT O9B 2 P7B H9B CONECT P7' 4 O9' O8' O'1 O6' CONECT H9' 1 O9' CONECT H8' 1 O8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H'1 1 C1B CONECT H'2 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT HN8 1 N8 CONECT HO2 1 O2B CONECT HO3 1 O3B CONECT HO4 1 O4B CONECT H8B 1 O8B CONECT H9B 1 O9B END HET 1PR 66 HETNAM 1PR PHOSPHORIC ACID MONO-[5-({[5-CARBAMOYL-3-(5-PHOSPHONOOX HETNAM 2 1PR Y-5-DEOXY-RIBOFURANOSYL)- 3H-IMIDAZOL-4-YLAMINO]-METHYL HETNAM 3 1PR }-AMINO)-2,3,4-TRIHYDROXY-PENTYL] ESTER FORMUL 1PR C15 H29 N5 O15 P2 RESIDUE 1PS 24 CONECT N1 3 C1 C3 C6 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 N1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 4 N1 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S1 H81 H82 CONECT S1 4 C8 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET 1PS 24 HETSYN 1PS 1-(3-SULFOPROPYL) PYRIDINIUM, PPS HETNAM 1PS 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE FORMUL 1PS C8 H11 N1 O3 S1 RESIDUE 1PT 23 CONECT PT 2 N1 N2 CONECT N1 4 PT C1 H11 H12 CONECT N2 4 PT C2 H21 H22 CONECT C1 4 N1 C2 C6 H1 CONECT C2 4 N2 C1 C3 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET 1PT 23 HETSYN 1PT OXALIPLATIN HETNAM 1PT CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATINUM(II) FORMUL 1PT C6 H14 N2 Pt1 2+ RESIDUE 1PU 39 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 C6 N5 H2 CONECT C3 3 C1 C7 C8 CONECT C7 3 C3 N5 O13 CONECT C6 4 C2 C12 H61 H62 CONECT C4 3 C1 C9 N10 CONECT N5 3 C2 C7 C11 CONECT C8 3 C3 C14 H8 CONECT C9 3 C4 C14 H9 CONECT N10 3 C4 C15 H10 CONECT C11 4 N5 C12 H111 H112 CONECT C12 4 C6 C11 H121 H122 CONECT O13 1 C7 CONECT C14 3 C8 C9 H14 CONECT C15 3 N10 N16 O17 CONECT N16 3 C15 C18 H16 CONECT O17 1 C15 CONECT C18 3 N16 C19 N20 CONECT C19 3 C18 C21 H19 CONECT N20 2 C18 C22 CONECT C21 3 C19 C23 H21 CONECT C22 3 N20 C23 H22 CONECT C23 3 C21 C22 H23 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 1PU 39 HETSYN 1PU N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(PYRIDIN- HETSYN 2 1PU 2-YL)UREA HETNAM 1PU 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL- HETNAM 2 1PU 9-YL)-3-PYRIDIN-2-YL-UREA FORMUL 1PU C17 H16 N4 O2 RESIDUE 1PV 64 CONECT C1 4 N2 H1 H2 H3 CONECT C3 3 C5 O4 N2 CONECT C5 3 C3 C6 C29 CONECT C6 3 C5 C33 O7 CONECT C8 3 C9 C29 O7 CONECT C9 3 C8 C10 H4 CONECT C13 3 C22 C12 C14 CONECT C15 3 C16 C14 H5 CONECT C16 3 C15 C20 B17 CONECT O19 2 B17 H6 CONECT C20 3 C16 C22 F21 CONECT C22 3 C13 C20 H7 CONECT C24 4 S23 H8 H9 H10 CONECT C27 3 C28 C30 C10 CONECT C28 3 C27 C29 H11 CONECT C29 3 C5 C8 C28 CONECT C30 4 C27 C31 C32 H12 CONECT C31 4 C30 C32 H13 H14 CONECT C32 4 C30 C31 H15 H16 CONECT C33 3 C6 C34 C39 CONECT C34 3 C33 C35 H17 CONECT C35 3 C34 C36 H18 CONECT C36 3 C35 F37 C38 CONECT F37 1 C36 CONECT C38 3 C36 C39 H19 CONECT C39 3 C33 C38 H20 CONECT O7 2 C6 C8 CONECT O4 1 C3 CONECT N2 3 C1 C3 H21 CONECT C10 3 C9 C27 N11 CONECT N11 3 C10 S23 C12 CONECT S23 4 C24 N11 O25 O26 CONECT O25 1 S23 CONECT O26 1 S23 CONECT C12 4 C13 N11 H22 H23 CONECT F21 1 C20 CONECT B17 3 C16 O19 O18 CONECT O18 2 B17 H24 CONECT C14 3 C13 C15 H25 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C9 CONECT H5 1 C15 CONECT H6 1 O19 CONECT H7 1 C22 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C28 CONECT H12 1 C30 CONECT H13 1 C31 CONECT H14 1 C31 CONECT H15 1 C32 CONECT H16 1 C32 CONECT H17 1 C34 CONECT H18 1 C35 CONECT H19 1 C38 CONECT H20 1 C39 CONECT H21 1 N2 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 O18 CONECT H25 1 C14 END HET 1PV 64 HETSYN 1PV GSK5852 HETNAM 1PV [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamo HETNAM 2 1PV yl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-f HETNAM 3 1PV luorophenyl]boronic acid FORMUL 1PV C27 H25 B1 F2 N2 O6 S1 RESIDUE 1PW 68 CONECT CAA 4 CAJ H1 H2 H3 CONECT CAJ 4 CAA CAL H4 H5 CONECT CAL 4 CAJ CAN H6 H7 CONECT CAN 4 CAL CAP H8 H9 CONECT CAP 4 CAN CAR H10 H11 CONECT CAR 4 CAP CAT H12 H13 CONECT CAT 4 CAR CAU H14 H15 CONECT CAU 4 CAT CAS H16 H17 CONECT CAS 4 CAU CAQ H18 H19 CONECT CAQ 4 CAS CAO H20 H21 CONECT CAO 4 CAQ CAM H22 H23 CONECT CAM 4 CAO CAK H24 H25 CONECT CAK 4 CAM CAH H26 H27 CONECT CAH 3 CAK CAI H28 CONECT CAI 3 CAH CAZ H29 CONECT CAZ 4 CAI OAE CBA H30 CONECT OAE 2 CAZ H31 CONECT CBA 4 CAZ NAW CAV H32 CONECT NAW 3 CBA CAY H33 CONECT CAY 3 NAW CAB OAC CONECT CAB 4 CAY H34 H35 H36 CONECT OAC 1 CAY CONECT CAV 4 CBA OAX H37 H38 CONECT OAX 2 CAV PBB CONECT PBB 4 OAX OAF OAG OAD CONECT OAF 2 PBB H39 CONECT OAG 1 PBB CONECT OAD 2 PBB H40 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAN CONECT H9 1 CAN CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAR CONECT H13 1 CAR CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAU CONECT H17 1 CAU CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CAQ CONECT H21 1 CAQ CONECT H22 1 CAO CONECT H23 1 CAO CONECT H24 1 CAM CONECT H25 1 CAM CONECT H26 1 CAK CONECT H27 1 CAK CONECT H28 1 CAH CONECT H29 1 CAI CONECT H30 1 CAZ CONECT H31 1 OAE CONECT H32 1 CBA CONECT H33 1 NAW CONECT H34 1 CAB CONECT H35 1 CAB CONECT H36 1 CAB CONECT H37 1 CAV CONECT H38 1 CAV CONECT H39 1 OAF CONECT H40 1 OAD END HET 1PW 68 HETNAM 1PW (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl d HETNAM 2 1PW ihydrogen phosphate FORMUL 1PW C20 H40 N1 O6 P1 RESIDUE 1PX 110 CONECT CAB 4 CAK H1 H2 H3 CONECT CAK 4 CAB CAN H4 H5 CONECT CAN 4 CAK CAQ H6 H7 CONECT CAQ 4 CAN CAT H8 H9 CONECT CAT 4 CAQ CAW H10 H11 CONECT CAW 4 CAT CAZ H12 H13 CONECT CAZ 4 CAW CBB H14 H15 CONECT CBB 4 CAZ CBC H16 H17 CONECT CBC 4 CBB CBD H18 H19 CONECT CBD 4 CBC CBE H20 H21 CONECT CBE 4 CBD CBF H22 H23 CONECT CBF 4 CBE CBG H24 H25 CONECT CBG 4 CBF CBH H26 H27 CONECT CBH 4 CBG CBI H28 H29 CONECT CBI 4 CBH CBM H30 H31 CONECT CBM 3 CBI OAC NBK CONECT OAC 1 CBM CONECT NBK 3 CBM CBO H32 CONECT CBO 4 NBK CBJ CBN H33 CONECT CBJ 4 CBO OBL H34 H35 CONECT OBL 2 CBJ PBP CONECT PBP 4 OBL OAF OAG OAD CONECT OAF 2 PBP H36 CONECT OAG 2 PBP H37 CONECT OAD 1 PBP CONECT CBN 4 CBO OAE CAI H38 CONECT OAE 2 CBN H39 CONECT CAI 3 CBN CAH H40 CONECT CAH 3 CAI CAL H41 CONECT CAL 4 CAH CAO H42 H43 CONECT CAO 4 CAL CAR H44 H45 CONECT CAR 4 CAO CAU H46 H47 CONECT CAU 4 CAR CAX H48 H49 CONECT CAX 4 CAU CBA H50 H51 CONECT CBA 4 CAX CAY H52 H53 CONECT CAY 4 CBA CAV H54 H55 CONECT CAV 4 CAY CAS H56 H57 CONECT CAS 4 CAV CAP H58 H59 CONECT CAP 4 CAS CAM H60 H61 CONECT CAM 4 CAP CAJ H62 H63 CONECT CAJ 4 CAM CAA H64 H65 CONECT CAA 4 CAJ H66 H67 H68 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAQ CONECT H9 1 CAQ CONECT H10 1 CAT CONECT H11 1 CAT CONECT H12 1 CAW CONECT H13 1 CAW CONECT H14 1 CAZ CONECT H15 1 CAZ CONECT H16 1 CBB CONECT H17 1 CBB CONECT H18 1 CBC CONECT H19 1 CBC CONECT H20 1 CBD CONECT H21 1 CBD CONECT H22 1 CBE CONECT H23 1 CBE CONECT H24 1 CBF CONECT H25 1 CBF CONECT H26 1 CBG CONECT H27 1 CBG CONECT H28 1 CBH CONECT H29 1 CBH CONECT H30 1 CBI CONECT H31 1 CBI CONECT H32 1 NBK CONECT H33 1 CBO CONECT H34 1 CBJ CONECT H35 1 CBJ CONECT H36 1 OAF CONECT H37 1 OAG CONECT H38 1 CBN CONECT H39 1 OAE CONECT H40 1 CAI CONECT H41 1 CAH CONECT H42 1 CAL CONECT H43 1 CAL CONECT H44 1 CAO CONECT H45 1 CAO CONECT H46 1 CAR CONECT H47 1 CAR CONECT H48 1 CAU CONECT H49 1 CAU CONECT H50 1 CAX CONECT H51 1 CAX CONECT H52 1 CBA CONECT H53 1 CBA CONECT H54 1 CAY CONECT H55 1 CAY CONECT H56 1 CAV CONECT H57 1 CAV CONECT H58 1 CAS CONECT H59 1 CAS CONECT H60 1 CAP CONECT H61 1 CAP CONECT H62 1 CAM CONECT H63 1 CAM CONECT H64 1 CAJ CONECT H65 1 CAJ CONECT H66 1 CAA CONECT H67 1 CAA CONECT H68 1 CAA END HET 1PX 110 HETNAM 1PX (2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en- HETNAM 2 1PX 1-yl dihydrogen phosphate FORMUL 1PX C34 H68 N1 O6 P1 RESIDUE 1PY 20 CONECT O1 1 C CONECT O2 2 C HO2 CONECT O 1 CA CONECT CA 3 O CB C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 O1 O2 CA CONECT HO2 1 O2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET 1PY 20 HETNAM 1PY 2-OXO-3-PHENYLPROPIONIC ACID FORMUL 1PY C9 H8 O3 RESIDUE 1PZ 98 CONECT CAS 4 CAF H1 H2 H3 CONECT CAF 4 CAS CAG H4 H5 CONECT CAG 4 CAF CAH H6 H7 CONECT CAH 4 CAG CAI H8 H9 CONECT CAI 4 CAH CAJ H10 H11 CONECT CAJ 4 CAI CAK H12 H13 CONECT CAK 4 CAJ CAL H14 H15 CONECT CAL 4 CAK CAM H16 H17 CONECT CAM 4 CAL CAN H18 H19 CONECT CAN 4 CAM CAO H20 H21 CONECT CAO 4 CAN CAP H22 H23 CONECT CAP 4 CAO CAQ H24 H25 CONECT CAQ 4 CAP CAE H26 H27 CONECT CAE 3 CAQ CAD H28 CONECT CAD 3 CAE CAC H30 CONECT CAC 4 CAD OAR CAB H32 CONECT OAR 2 CAC H33 CONECT CAB 4 CAC CAA NAW H34 CONECT CAA 4 CAB OBB H35 H36 CONECT OBB 2 CAA PAX CONECT PAX 4 OBB OAZ OBA OAY CONECT OAZ 1 PAX CONECT OBA 2 PAX H37 CONECT OAY 2 PAX H38 CONECT NAW 3 CAB CAU H39 CONECT CAU 3 NAW OAV CAT CONECT OAV 1 CAU CONECT CAT 4 CAU CBC H40 H41 CONECT CBC 4 CAT CBD H42 H43 CONECT CBD 4 CBC CBE H44 H45 CONECT CBE 4 CBD CBF H46 H47 CONECT CBF 4 CBE CBG H48 H49 CONECT CBG 4 CBF CBH H50 H51 CONECT CBH 4 CBG CBI H52 H53 CONECT CBI 4 CBH CBJ H54 H55 CONECT CBJ 4 CBI CBK H56 H57 CONECT CBK 4 CBJ CBL H58 H59 CONECT CBL 4 CBK H60 H61 H62 CONECT H1 1 CAS CONECT H2 1 CAS CONECT H3 1 CAS CONECT H4 1 CAF CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAH CONECT H10 1 CAI CONECT H11 1 CAI CONECT H12 1 CAJ CONECT H13 1 CAJ CONECT H14 1 CAK CONECT H15 1 CAK CONECT H16 1 CAL CONECT H17 1 CAL CONECT H18 1 CAM CONECT H19 1 CAM CONECT H20 1 CAN CONECT H21 1 CAN CONECT H22 1 CAO CONECT H23 1 CAO CONECT H24 1 CAP CONECT H25 1 CAP CONECT H26 1 CAQ CONECT H27 1 CAQ CONECT H28 1 CAE CONECT H30 1 CAD CONECT H32 1 CAC CONECT H33 1 OAR CONECT H34 1 CAB CONECT H35 1 CAA CONECT H36 1 CAA CONECT H37 1 OBA CONECT H38 1 OAY CONECT H39 1 NAW CONECT H40 1 CAT CONECT H41 1 CAT CONECT H42 1 CBC CONECT H43 1 CBC CONECT H44 1 CBD CONECT H45 1 CBD CONECT H46 1 CBE CONECT H47 1 CBE CONECT H48 1 CBF CONECT H49 1 CBF CONECT H50 1 CBG CONECT H51 1 CBG CONECT H52 1 CBH CONECT H53 1 CBH CONECT H54 1 CBI CONECT H55 1 CBI CONECT H56 1 CBJ CONECT H57 1 CBJ CONECT H58 1 CBK CONECT H59 1 CBK CONECT H60 1 CBL CONECT H61 1 CBL CONECT H62 1 CBL END HET 1PZ 98 HETNAM 1PZ (2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1- HETNAM 2 1PZ yl dihydrogen phosphate FORMUL 1PZ C30 H60 N1 O6 P1 RESIDUE 1Q0 114 CONECT CAB 4 CAM H1 H2 H3 CONECT CAM 4 CAB CAR H4 H5 CONECT CAR 4 CAM CAW H6 H65 CONECT CAW 4 CAR CBB H7 H66 CONECT CBB 4 CAW CBE H8 H67 CONECT CBE 4 CBB CBG H9 H68 CONECT CBG 4 CBE CBH H10 H11 CONECT CBH 4 CBG CBF H12 H13 CONECT CBF 4 CBH CBC H14 H15 CONECT CBC 4 CBF CAZ H16 H17 CONECT CAZ 4 CBC CAU H18 H19 CONECT CAU 4 CAZ CAP H20 H21 CONECT CAP 4 CAU CAJ H22 H23 CONECT CAJ 3 CAP CAK H24 CONECT CAK 3 CAJ CBP H26 CONECT CBP 4 CAK OAE CBQ H25 CONECT OAE 2 CBP H27 CONECT CBQ 4 CBP CBL NBM H28 CONECT CBL 4 CBQ OBN H29 H30 CONECT OBN 2 CBL PBR CONECT PBR 4 OBN OAF OAG OAD CONECT OAF 2 PBR H31 CONECT OAG 1 PBR CONECT OAD 2 PBR H32 CONECT NBM 3 CBQ CBO H33 CONECT CBO 3 NBM OAC CBK CONECT OAC 1 CBO CONECT CBK 4 CBO CBJ H34 H35 CONECT CBJ 4 CBK CBI H36 H69 CONECT CBI 4 CBJ CBD H37 H70 CONECT CBD 4 CBI CAY H38 H39 CONECT CAY 4 CBD CAT H40 H41 CONECT CAT 4 CAY CAO H42 H43 CONECT CAO 4 CAT CAI H44 H45 CONECT CAI 3 CAO CAH H46 CONECT CAH 3 CAI CAN H48 CONECT CAN 4 CAH CAS H50 H51 CONECT CAS 4 CAN CAX H52 H53 CONECT CAX 4 CAS CBA H54 H55 CONECT CBA 4 CAX CAV H56 H47 CONECT CAV 4 CBA CAQ H57 H49 CONECT CAQ 4 CAV CAL H58 H59 CONECT CAL 4 CAQ CAA H60 H61 CONECT CAA 4 CAL H62 H63 H64 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAR CONECT H7 1 CAW CONECT H8 1 CBB CONECT H9 1 CBE CONECT H10 1 CBG CONECT H11 1 CBG CONECT H12 1 CBH CONECT H13 1 CBH CONECT H14 1 CBF CONECT H15 1 CBF CONECT H16 1 CBC CONECT H17 1 CBC CONECT H18 1 CAZ CONECT H19 1 CAZ CONECT H20 1 CAU CONECT H21 1 CAU CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAJ CONECT H26 1 CAK CONECT H28 1 CBQ CONECT H29 1 CBL CONECT H30 1 CBL CONECT H31 1 OAF CONECT H32 1 OAD CONECT H33 1 NBM CONECT H34 1 CBK CONECT H35 1 CBK CONECT H36 1 CBJ CONECT H37 1 CBI CONECT H38 1 CBD CONECT H39 1 CBD CONECT H40 1 CAY CONECT H41 1 CAY CONECT H42 1 CAT CONECT H43 1 CAT CONECT H44 1 CAO CONECT H45 1 CAO CONECT H46 1 CAI CONECT H48 1 CAH CONECT H50 1 CAN CONECT H51 1 CAN CONECT H52 1 CAS CONECT H53 1 CAS CONECT H54 1 CAX CONECT H55 1 CAX CONECT H56 1 CBA CONECT H57 1 CAV CONECT H58 1 CAQ CONECT H59 1 CAQ CONECT H60 1 CAL CONECT H61 1 CAL CONECT H62 1 CAA CONECT H63 1 CAA CONECT H64 1 CAA CONECT H65 1 CAR CONECT H66 1 CAW CONECT H67 1 CBB CONECT H68 1 CBE CONECT H25 1 CBP CONECT H27 1 OAE CONECT H69 1 CBJ CONECT H70 1 CBI CONECT H47 1 CBA CONECT H49 1 CAV END HET 1Q0 114 HETNAM 1Q0 (2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octad HETNAM 2 1Q0 ec-4-en-1-yl dihydrogen phosphate FORMUL 1Q0 C36 H70 N1 O6 P1 RESIDUE 1Q1 29 CONECT O1 2 C1 H1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT C7 3 C4 N8 C11 CONECT N8 2 C7 O9 CONECT O9 2 N8 C10 CONECT C10 4 O9 C11 C12 H5 CONECT C11 4 C7 C10 H6 H7 CONECT C12 4 C10 C13 H8 H9 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H10 H11 H12 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C14 END HET 1Q1 29 HETNAM 1Q1 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-ox HETNAM 2 1Q1 azol-5-yl]propan-2-one FORMUL 1Q1 C12 H12 F1 N1 O3 RESIDUE 1Q2 31 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N8 C11 CONECT N8 2 C7 HN8 CONECT O9 2 C10 HO9 CONECT C10 4 O9 C11 C12 H10 CONECT C11 4 C7 C10 H11 H11A CONECT C12 4 C10 C13 H12 H12A CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H14 H14A H14B CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET 1Q2 31 HETNAM 1Q2 (4R,6Z)-6-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-6-iminoh HETNAM 2 1Q2 exan-2-one FORMUL 1Q2 C12 H14 F1 N1 O3 RESIDUE 1Q3 39 CONECT C1 4 C2 C8 H1 H2 CONECT C2 3 C1 N3 H3 CONECT N3 2 C2 C5 CONECT C5 3 N3 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 N12 CONECT C8 3 C1 C7 C9 CONECT C9 3 C8 N10 N19 CONECT N10 2 C9 C11 CONECT C11 3 N10 N12 C13 CONECT N12 2 C7 C11 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 N15 H4 CONECT N15 3 C14 N17 H5 CONECT N17 2 N15 C18 CONECT C18 3 C13 N17 H6 CONECT N19 3 C9 C20 H7 CONECT C20 4 N19 C21 C24 H8 CONECT C21 4 C20 C22 H9 H10 CONECT C22 4 C21 C23 H11 H12 CONECT C23 4 C22 C24 H13 H14 CONECT C24 4 C20 C23 C25 H15 CONECT C25 2 C24 N26 CONECT N26 1 C25 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C14 CONECT H5 1 N15 CONECT H6 1 C18 CONECT H7 1 N19 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C24 END HET 1Q3 39 HETNAM 1Q3 (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido HETNAM 2 1Q3 [3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile FORMUL 1Q3 C16 H15 N7 O1 RESIDUE 1Q4 34 CONECT C1 3 C2 C8 H1 CONECT C2 3 C1 N3 H3 CONECT N3 3 C2 C5 H2 CONECT C5 3 N3 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 N12 CONECT C8 3 C1 C7 C9 CONECT C9 3 C8 N10 N13 CONECT N10 2 C9 C11 CONECT C11 3 N10 N12 H4 CONECT N12 2 C7 C11 CONECT N13 3 C9 C14 H5 CONECT C14 4 N13 C15 C19 H6 CONECT C15 4 C14 C16 H7 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 4 C16 C18 H11 H12 CONECT C18 4 C17 C19 H13 H14 CONECT C19 4 C14 C18 H15 H16 CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 C11 CONECT H5 1 N13 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H2 1 N3 END HET 1Q4 34 HETNAM 1Q4 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one FORMUL 1Q4 C13 H16 N4 O1 RESIDUE 1Q5 54 CONECT C18 4 C13 H1 H2 H3 CONECT C20 4 C23 C21 N19 H4 CONECT C1 3 C6 C2 O10 CONECT C17 4 C16 H5 H6 H7 CONECT C16 3 C17 C15 C11 CONECT C15 3 C16 C14 N19 CONECT C14 3 C15 C13 H8 CONECT C13 3 C18 C14 N12 CONECT C11 3 C16 N12 O10 CONECT C6 3 C1 C8 C5 CONECT C7 4 C4 H9 H10 H11 CONECT C8 4 C6 H12 H13 H14 CONECT C9 4 C2 H15 H16 H17 CONECT C5 3 C6 C4 H18 CONECT C4 3 C7 C5 C3 CONECT C3 3 C4 C2 H19 CONECT C2 3 C1 C9 C3 CONECT C24 4 C23 H20 H21 H22 CONECT C23 4 C20 C24 H23 H24 CONECT C21 4 C20 C22 H25 H26 CONECT C22 4 C21 H27 H28 H29 CONECT N19 3 C20 C15 H30 CONECT N12 2 C13 C11 CONECT O10 2 C1 C11 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C20 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C14 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C5 CONECT H19 1 C3 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C22 CONECT H30 1 N19 END HET 1Q5 54 HETNAM 1Q5 3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy) HETNAM 2 1Q5 pyridin-4-amine FORMUL 1Q5 C21 H30 N2 O1 RESIDUE 1Q6 49 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C28 CONECT C28 4 C26 O29 H8 H9 CONECT O29 2 C28 C11 CONECT C11 4 O29 C12 C10 H10 CONECT C12 4 C11 N13 H11 H12 CONECT N13 3 C12 H13 H14 CONECT C10 4 C11 O09 H16 H17 CONECT O09 2 C10 C08 CONECT C08 4 O09 C06 H18 H19 CONECT C06 3 C08 C05 N01 CONECT C05 3 C06 C04 H20 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H21 H22 CONECT C03 3 C02 C04 H23 CONECT C04 3 C05 C03 C07 CONECT C07 4 C04 H24 H25 H26 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 N13 CONECT H14 1 N13 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C08 CONECT H19 1 C08 CONECT H20 1 C05 CONECT H21 1 N02 CONECT H22 1 N02 CONECT H23 1 C03 CONECT H24 1 C07 CONECT H25 1 C07 CONECT H26 1 C07 END HET 1Q6 49 HETNAM 1Q6 6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl) HETNAM 2 1Q6 }bis(4-methylpyridin-2-amine) FORMUL 1Q6 C17 H25 N5 O2 RESIDUE 1Q7 49 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C15 CONECT C15 4 C26 O14 H8 H9 CONECT O14 2 C15 C11 CONECT C11 4 O14 C12 C10 H10 CONECT C12 4 C11 N13 H11 H12 CONECT N13 3 C12 H13 H14 CONECT C10 4 C11 O09 H16 H17 CONECT O09 2 C10 C08 CONECT C08 4 O09 C06 H18 H19 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H20 H21 CONECT C03 3 C02 C04 H22 CONECT C05 3 C06 C04 H23 CONECT C04 3 C03 C05 C07 CONECT C07 4 C04 H24 H25 H26 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 N13 CONECT H14 1 N13 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C08 CONECT H19 1 C08 CONECT H20 1 N02 CONECT H21 1 N02 CONECT H22 1 C03 CONECT H23 1 C05 CONECT H24 1 C07 CONECT H25 1 C07 CONECT H26 1 C07 END HET 1Q7 49 HETNAM 1Q7 6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl) HETNAM 2 1Q7 }bis(4-methylpyridin-2-amine) FORMUL 1Q7 C17 H25 N5 O2 RESIDUE 1Q8 20 CONECT O6 1 C2 CONECT C2 3 O6 N5 C1 CONECT N5 3 C2 C9 H1 CONECT C9 4 N5 O11 H2 H3 CONECT O11 2 C9 H4 CONECT C1 3 C2 C4 C3 CONECT C4 3 C1 C8 H5 CONECT C8 3 C4 C10 H6 CONECT C10 3 C8 C7 H7 CONECT C7 3 C10 C3 H8 CONECT C3 3 C1 C7 H9 CONECT H1 1 N5 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 O11 CONECT H5 1 C4 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C7 CONECT H9 1 C3 END HET 1Q8 20 HETNAM 1Q8 N-(hydroxymethyl)benzamide FORMUL 1Q8 C8 H9 N1 O2 RESIDUE 1Q9 35 CONECT C1 3 N1 N3 N6 CONECT C2 4 N6 CG H1 H2 CONECT N1 3 C1 N5 H3 CONECT C3 4 O1 C4 H4 H5 CONECT O1 2 C3 CD2 CONECT C4 4 C3 H6 H7 H8 CONECT N3 2 C1 N4 CONECT N4 2 N3 N5 CONECT N5 2 N1 N4 CONECT N6 3 C1 C2 H9 CONECT CG 3 C2 CD1 CD2 CONECT CD1 3 CG CE1 H10 CONECT CE1 3 CD1 CZ CL1 CONECT CZ 3 CE1 CE2 H11 CONECT CE2 3 CZ CD2 CL2 CONECT CD2 3 O1 CG CE2 CONECT CL1 4 CE1 H12 H13 H14 CONECT CL2 4 CE2 H15 H16 H17 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 N1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 N6 CONECT H10 1 CD1 CONECT H11 1 CZ CONECT H12 1 CL1 CONECT H13 1 CL1 CONECT H14 1 CL1 CONECT H15 1 CL2 CONECT H16 1 CL2 CONECT H17 1 CL2 END HET 1Q9 35 HETNAM 1Q9 N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine FORMUL 1Q9 C12 H17 N5 O1 RESIDUE 1QA 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C27 CONECT C3 3 C2 N4 H2 CONECT C7 3 C5 N8 S11 CONECT C9 3 C10 C12 N8 CONECT C10 3 C9 S11 H3 CONECT C12 4 C9 C13 H4 H5 CONECT C13 3 C12 N14 O25 CONECT C15 4 C16 C19 N14 H6 CONECT C16 3 C15 O17 O18 CONECT O17 2 C16 H7 CONECT C19 3 C15 C20 C24 CONECT C20 3 C19 C21 H8 CONECT C21 3 C20 C22 H9 CONECT C22 3 C21 C23 H10 CONECT C24 3 C19 C23 H11 CONECT C27 2 C2 N28 CONECT N4 2 C3 C5 CONECT C5 3 C7 N4 C6 CONECT C6 3 C1 C5 O26 CONECT N8 2 C7 C9 CONECT S11 2 C7 C10 CONECT N14 3 C13 C15 H12 CONECT O18 1 C16 CONECT C23 3 C22 C24 H13 CONECT O25 1 C13 CONECT O26 2 C6 H14 CONECT N28 1 C27 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C10 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C15 CONECT H7 1 O17 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C24 CONECT H12 1 N14 CONECT H13 1 C23 CONECT H14 1 O26 END HET 1QA 42 HETNAM 1QA (2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4 HETNAM 2 1QA -yl]acetyl}amino)(phenyl)ethanoic acid FORMUL 1QA C19 H14 N4 O4 S1 RESIDUE 1QB 26 CONECT O13 1 C11 CONECT C11 3 O13 C12 N10 CONECT C12 4 C11 H1 H2 H3 CONECT N10 3 C11 C7 H4 CONECT C7 3 N10 C3 C9 CONECT C3 4 C7 C1 H5 H6 CONECT C9 3 C7 C5 H7 CONECT C5 4 C9 C2 H8 H9 CONECT C2 3 C5 C6 C1 CONECT C6 3 C2 C8 H10 CONECT C8 3 C6 C4 H11 CONECT C4 4 C8 C1 H12 H13 CONECT C1 3 C3 C2 C4 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 N10 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C9 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C8 CONECT H12 1 C4 CONECT H13 1 C4 END HET 1QB 26 HETNAM 1QB N-(4,7-dihydro-1H-inden-6-yl)acetamide FORMUL 1QB C11 H13 N1 O1 RESIDUE 1QC 62 CONECT CAC 4 SBH H1 H2 H3 CONECT SBH 4 CAC OAF OAG NAT CONECT OAF 1 SBH CONECT OAG 1 SBH CONECT NAT 3 SBH CAM H4 CONECT CAM 4 NAT CAN H5 H6 CONECT CAN 4 CAM OAV H7 H8 CONECT OAV 2 CAN CBD CONECT CBD 3 OAV CAK CBC CONECT CAK 3 CBD CBA H9 CONECT CBC 3 CBD OAU CAI CONECT OAU 2 CBC CAB CONECT CAB 4 OAU H10 H11 H12 CONECT CAI 3 CBC CAH H13 CONECT CAH 3 CAI CBA H14 CONECT CBA 3 CAK CAH CBG CONECT CBG 3 CBA NAS SAX CONECT NAS 2 CBG CBE CONECT SAX 2 CBG CBF CONECT CBF 3 SAX CAO CBE CONECT CAO 4 CBF CAL H19 H20 CONECT CAL 4 CAO CAA H21 H22 CONECT CAA 4 CAL H23 H24 H25 CONECT CBE 3 NAS CBF CAP CONECT CAP 4 CBE SAW H26 H27 CONECT SAW 2 CAP C2 CONECT C2 3 SAW N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAD C5 CONECT NAD 3 C6 H28 H29 CONECT C5 3 C6 C4 H30 CONECT C4 3 N3 C5 NAE CONECT NAE 3 C4 H31 H32 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 NAT CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 CAK CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAI CONECT H14 1 CAH CONECT H19 1 CAO CONECT H20 1 CAO CONECT H21 1 CAL CONECT H22 1 CAL CONECT H23 1 CAA CONECT H24 1 CAA CONECT H25 1 CAA CONECT H26 1 CAP CONECT H27 1 CAP CONECT H28 1 NAD CONECT H29 1 NAD CONECT H30 1 C5 CONECT H31 1 NAE CONECT H32 1 NAE END HET 1QC 62 HETNAM 1QC N-{2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl HETNAM 2 1QC }-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}met HETNAM 3 1QC hanesulfonamide FORMUL 1QC C21 H28 N6 O4 S3 RESIDUE 1QE 52 CONECT N08 2 C06 H1 CONECT C06 3 N08 C05 N07 CONECT C05 3 C06 S01 C04 CONECT S01 2 C05 C02 CONECT C02 3 S01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C05 C03 H4 CONECT N07 3 C06 C11 H5 CONECT C11 3 N07 C16 C12 CONECT C16 3 C11 C15 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C13 C15 H9 CONECT C15 3 C16 C14 C17 CONECT C17 4 C15 C37 H10 H11 CONECT C37 4 C17 C35 H12 H13 CONECT C35 3 C37 C34 C36 CONECT C34 3 C35 C33 H14 CONECT C33 3 C34 C32 H15 CONECT C32 3 C33 C31 H16 CONECT C36 3 C35 C31 H17 CONECT C31 3 C32 C36 N27 CONECT N27 3 C31 C26 H18 CONECT C26 3 N27 N28 C25 CONECT N28 2 C26 H19 CONECT C25 3 C26 S21 C24 CONECT S21 2 C25 C22 CONECT C22 3 S21 C23 H20 CONECT C23 3 C22 C24 H21 CONECT C24 3 C25 C23 H22 CONECT H1 1 N08 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 N07 CONECT H6 1 C16 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C37 CONECT H13 1 C37 CONECT H14 1 C34 CONECT H15 1 C33 CONECT H16 1 C32 CONECT H17 1 C36 CONECT H18 1 N27 CONECT H19 1 N28 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C24 END HET 1QE 52 HETNAM 1QE N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-c HETNAM 2 1QE arboximidamide FORMUL 1QE C24 H22 N4 S2 RESIDUE 1QF 63 CONECT N06 2 C06 H1 CONECT C06 3 N06 C05 N07 CONECT C05 3 C06 S01 C04 CONECT S01 2 C05 C02 CONECT C02 3 S01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C05 C03 H4 CONECT N07 3 C06 C11 H5 CONECT C11 3 N07 C16 C12 CONECT C16 3 C11 C15 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C13 C15 H9 CONECT C15 3 C16 C14 C17 CONECT C17 4 C15 N18 H10 H11 CONECT N18 3 C17 C19 C38 CONECT C19 4 N18 C20 H13 H14 CONECT C20 4 C19 H15 H16 H17 CONECT C38 4 N18 C37 H18 H19 CONECT C37 4 C38 C34 H20 H21 CONECT C34 3 C37 C35 C33 CONECT C35 3 C34 C36 H22 CONECT C33 3 C34 C32 H23 CONECT C32 3 C33 C31 H24 CONECT C31 3 C32 C36 N27 CONECT C36 3 C35 C31 H25 CONECT N27 3 C31 C26 H26 CONECT C26 3 N27 N26 C25 CONECT N26 2 C26 H27 CONECT C25 3 C26 S21 C24 CONECT S21 2 C25 C22 CONECT C22 3 S21 C23 H28 CONECT C23 3 C22 C24 H29 CONECT C24 3 C25 C23 H30 CONECT H1 1 N06 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 N07 CONECT H6 1 C16 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C38 CONECT H19 1 C38 CONECT H20 1 C37 CONECT H21 1 C37 CONECT H22 1 C35 CONECT H23 1 C33 CONECT H24 1 C32 CONECT H25 1 C36 CONECT H26 1 N27 CONECT H27 1 N26 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C24 END HET 1QF 63 HETNAM 1QF N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino HETNAM 2 1QF }benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide FORMUL 1QF C27 H29 N5 S2 RESIDUE 1QG 44 CONECT N3 2 C13 C14 CONECT C4 3 N2 C3 C5 CONECT N2 2 C4 N1 CONECT C7 3 C6 C8 H7 CONECT C6 3 C7 C5 H6 CONECT C9 3 C8 C10 H8 CONECT C13 3 N3 C12 H11 CONECT C8 3 C7 C9 F1 CONECT C18 4 C19 O1 H15 H16 CONECT C16 4 C14 C17 N4 H1 CONECT C19 4 C18 N4 H17 H18 CONECT C1 4 N1 H3 H4 H2 CONECT N1 3 N2 C1 C2 CONECT C2 3 N1 C3 H5 CONECT C3 3 C4 C2 C11 CONECT C5 3 C4 C6 C10 CONECT C10 3 C9 C5 H9 CONECT F1 1 C8 CONECT C11 3 C3 C12 C15 CONECT C12 3 C13 C11 H10 CONECT C14 3 N3 C16 C15 CONECT C15 3 C11 C14 H12 CONECT C17 4 C16 O1 H14 H13 CONECT O1 2 C18 C17 CONECT N4 3 C16 C19 H19 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H8 1 C9 CONECT H11 1 C13 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H1 1 C16 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H2 1 C1 CONECT H5 1 C2 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H12 1 C15 CONECT H14 1 C17 CONECT H13 1 C17 CONECT H19 1 N4 END HET 1QG 44 HETNAM 1QG (3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl] HETNAM 2 1QG pyridin-2-yl}morpholine FORMUL 1QG C19 H19 F1 N4 O1 RESIDUE 1QJ 32 CONECT N3 2 C13 C12 CONECT C4 3 C3 C5 H4 CONECT N2 2 C7 N1 CONECT C7 3 N2 C6 C8 CONECT C6 3 C7 C1 C5 CONECT C9 3 C8 N1 H6 CONECT C13 3 N3 C14 C15 CONECT C8 3 C7 C9 C10 CONECT C1 3 C6 C2 H2 CONECT C2 3 C1 C3 H3 CONECT C3 3 C4 C2 F1 CONECT C5 3 C4 C6 H5 CONECT N1 3 N2 C9 H1 CONECT C10 3 C8 C11 C14 CONECT C11 3 C10 C12 H7 CONECT C12 3 N3 C11 H8 CONECT C14 3 C13 C10 H9 CONECT C15 4 C13 O1 H10 H11 CONECT O1 2 C15 H12 CONECT F1 1 C3 CONECT H4 1 C4 CONECT H6 1 C9 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 O1 END HET 1QJ 32 HETNAM 1QJ {4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-yl}met HETNAM 2 1QJ hanol FORMUL 1QJ C15 H12 F1 N3 O1 RESIDUE 1QK 58 CONECT C10 3 C09 C11 H1 CONECT N12 3 C13 C11 H2 CONECT C13 4 N12 C14 H3 H4 CONECT C15 3 C14 C16 H5 CONECT C17 3 C16 N18 H6 CONECT C22 4 N21 C23 H7 H8 CONECT C24 4 C23 C25 H9 H10 CONECT C26 4 N21 C25 C27 H11 CONECT C28 4 C27 O29 H12 H13 CONECT C01 4 C02 H14 H15 H16 CONECT C02 4 C01 C03 H17 H18 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 N05 H19 CONECT N05 2 C04 N06 CONECT N06 3 N05 C07 C11 CONECT C07 3 C03 N06 N08 CONECT N08 2 C07 C09 CONECT C09 3 C10 N08 N21 CONECT C11 3 C10 N12 N06 CONECT C14 3 C13 C15 C19 CONECT C16 3 C15 C17 H20 CONECT N18 3 C17 C19 O20 CONECT C19 3 C14 N18 H21 CONECT O20 2 N18 H22 CONECT N21 3 C22 C26 C09 CONECT C23 4 C22 C24 H23 H24 CONECT C25 4 C24 C26 H25 H26 CONECT C27 4 C26 C28 H27 H28 CONECT O29 2 C28 H29 CONECT H1 1 C10 CONECT H2 1 N12 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C26 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H14 1 C01 CONECT H15 1 C01 CONECT H16 1 C01 CONECT H17 1 C02 CONECT H18 1 C02 CONECT H19 1 C04 CONECT H20 1 C16 CONECT H21 1 C19 CONECT H22 1 O20 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 O29 END HET 1QK 58 HETSYN 1QK DINACICLIB HETNAM 1QK 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]p HETNAM 2 1QK yrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyr HETNAM 3 1QK idinium FORMUL 1QK C21 H29 N6 O2 1+ RESIDUE 1QM 41 CONECT N3 3 N2 C13 C12 CONECT C4 3 C1 C5 C12 CONECT N2 2 N3 C5 CONECT C7 3 C6 C8 H3 CONECT C6 3 C7 C5 C11 CONECT C9 3 C8 C10 F1 CONECT C13 4 N3 H8 H10 H9 CONECT C8 3 C7 C9 H4 CONECT C18 4 C14 N4 H17 H16 CONECT C16 4 O1 C17 H11 H12 CONECT C1 3 C4 C2 C15 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 N1 H2 CONECT N1 2 C3 C14 CONECT C5 3 C4 N2 C6 CONECT C10 3 C9 C11 H5 CONECT C11 3 C6 C10 H6 CONECT F1 1 C9 CONECT C12 3 N3 C4 H7 CONECT C14 3 C18 N1 C15 CONECT C15 3 C1 C14 O1 CONECT O1 2 C16 C15 CONECT N4 3 C18 C17 H13 CONECT C17 4 C16 N4 H14 H15 CONECT H3 1 C7 CONECT H8 1 C13 CONECT H10 1 C13 CONECT H9 1 C13 CONECT H4 1 C8 CONECT H17 1 C18 CONECT H16 1 C18 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H13 1 N4 CONECT H14 1 C17 CONECT H15 1 C17 END HET 1QM 41 HETNAM 1QM 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5 HETNAM 2 1QM -tetrahydropyrido[2,3-f][1,4]oxazepine FORMUL 1QM C18 H17 F1 N4 O1 RESIDUE 1QN 39 CONECT N3 2 N2 C12 CONECT C4 3 C3 C5 H3 CONECT N2 3 N3 C16 C14 CONECT C7 3 C13 C8 C11 CONECT C6 3 C1 C5 H4 CONECT C9 3 C8 N1 H6 CONECT C13 3 C7 C12 C14 CONECT C8 3 C7 C9 H5 CONECT C16 4 N2 H13 H12 H14 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 F1 CONECT C3 3 C4 C2 H2 CONECT C5 3 C4 C6 C12 CONECT F1 1 C2 CONECT N1 2 C9 C10 CONECT C10 3 N1 C11 C15 CONECT C11 3 C7 C10 H7 CONECT C12 3 N3 C13 C5 CONECT C14 3 N2 C13 H8 CONECT C15 4 C10 N4 H9 H10 CONECT N4 3 C15 C17 H11 CONECT C17 4 N4 H15 H16 H17 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H6 1 C9 CONECT H5 1 C8 CONECT H13 1 C16 CONECT H12 1 C16 CONECT H14 1 C16 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H7 1 C11 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 N4 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C17 END HET 1QN 39 HETNAM 1QN 1-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyrid HETNAM 2 1QN in-2-yl}-N-methylmethanamine FORMUL 1QN C17 H17 F1 N4 RESIDUE 1QO 34 CONECT N1 3 C2 C1 H3 CONECT C2 3 N1 N3 N2 CONECT N3 2 C2 C5 CONECT C4 3 C5 C3 H5 CONECT N4 2 C9 C10 CONECT C5 3 N3 C4 C6 CONECT C6 3 C5 C7 C10 CONECT C11 3 C12 C1 C16 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 H11 CONECT C1 4 N1 C11 H2 H1 CONECT N2 2 C2 C3 CONECT C3 3 C4 N2 H4 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 H7 CONECT C9 3 N4 C8 H8 CONECT C10 3 N4 C6 H9 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 C16 H13 CONECT C16 3 C11 C15 H14 CONECT H3 1 N1 CONECT H5 1 C4 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H2 1 C1 CONECT H1 1 C1 CONECT H4 1 C3 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C16 END HET 1QO 34 HETNAM 1QO N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine FORMUL 1QO C16 H14 N4 RESIDUE 1QP 24 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 C9 CONECT C9 4 O2 C10 H1 H2 CONECT C10 4 C9 H3 H4 H5 CONECT C2 3 C1 C8 C3 CONECT C8 3 C2 N2 H6 CONECT N2 2 C8 N1 CONECT N1 3 N2 C3 C7 CONECT C3 3 C2 N1 C4 CONECT C7 3 N1 C6 H7 CONECT C6 3 C7 C5 H8 CONECT C5 3 C6 C4 H9 CONECT C4 3 C3 C5 H10 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C8 CONECT H7 1 C7 CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 C4 END HET 1QP 24 HETNAM 1QP ethyl pyrazolo[1,5-a]pyridine-3-carboxylate FORMUL 1QP C10 H10 N2 O2 RESIDUE 1QQ 19 CONECT C42 3 C44 O43 OXT CONECT C44 3 C42 C46 O45 CONECT C46 4 C44 C48 C47 H46 CONECT C48 4 C46 H481 H482 H483 CONECT C47 4 C46 C49 H471 H472 CONECT C49 4 C47 H491 H492 H493 CONECT O45 1 C44 CONECT O43 1 C42 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT OXT 2 C42 HXT CONECT HXT 1 OXT END HET 1QQ 19 HETNAM 1QQ (3S)-3-methyl-2-oxopentanoic acid FORMUL 1QQ C6 H10 O3 RESIDUE 1QR 50 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 N8 H3 H4 CONECT C13 3 C12 C14 C18 CONECT C17 3 C16 C18 H5 CONECT C26 4 C25 C27 H6 H7 CONECT C28 4 C27 C29 H8 H9 CONECT C1 3 C6 C2 H10 CONECT C2 3 C1 C3 H11 CONECT C3 3 C4 C2 S21 CONECT N8 3 C7 C9 H12 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 N19 CONECT C12 3 C13 C11 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 C17 N15 H15 CONECT C18 3 C13 C17 N19 CONECT N19 3 C11 C18 H16 CONECT S21 4 C3 O22 O23 N24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT N24 3 S21 C25 C29 CONECT C25 4 C26 N24 H17 H18 CONECT C27 4 C26 C28 H19 H20 CONECT C29 4 C28 N24 H21 H22 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C17 CONECT H6 1 C26 CONECT H7 1 C26 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 N8 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H15 1 C16 CONECT H16 1 N19 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C29 CONECT H22 1 C29 END HET 1QR 50 HETNAM 1QR N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]p HETNAM 2 1QR yridine-2-carboxamide FORMUL 1QR C20 H22 N4 O3 S1 RESIDUE 1QS 45 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 N8 H3 H4 CONECT C13 3 C12 C14 H5 CONECT C17 3 C16 N18 H6 CONECT C24 3 C23 C25 H7 CONECT C26 3 C25 C27 H8 CONECT C28 3 C23 C27 H9 CONECT C1 3 C6 C2 H10 CONECT C2 3 C1 C3 H11 CONECT C3 3 C4 C2 S20 CONECT N8 3 C7 C9 H12 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C19 CONECT C12 3 C13 C11 H13 CONECT C14 3 C13 N15 N18 CONECT N15 2 C14 C16 CONECT C16 3 C17 N15 H14 CONECT N18 3 C17 C14 C19 CONECT C19 3 C11 N18 H15 CONECT S20 4 C3 O21 O22 C23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 3 C24 C28 S20 CONECT C25 3 C24 C26 F30 CONECT C27 3 C26 C28 F29 CONECT F29 1 C27 CONECT F30 1 C25 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C13 CONECT H6 1 C17 CONECT H7 1 C24 CONECT H8 1 C26 CONECT H9 1 C28 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 N8 CONECT H13 1 C12 CONECT H14 1 C16 CONECT H15 1 C19 END HET 1QS 45 HETNAM 1QS N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a HETNAM 2 1QS ]pyridine-6-carboxamide FORMUL 1QS C21 H15 F2 N3 O3 S1 RESIDUE 1QT 81 CONECT C2 4 C3 C1 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C1 H5 H6 CONECT C1 4 C2 C4 C24 O3 CONECT C24 4 C1 C23 H7 H8 CONECT O3 2 C1 C26 CONECT C26 3 O3 C27 C25 CONECT C27 3 C26 C28 H9 CONECT C28 3 C27 C29 H10 CONECT C29 3 C28 C31 C30 CONECT C31 4 C29 C32 H11 H12 CONECT C32 4 C31 H13 H14 H15 CONECT C30 3 C29 C25 H16 CONECT C25 3 C26 C30 C23 CONECT C23 4 C24 C25 N2 H17 CONECT N2 3 C23 C22 H18 CONECT C22 4 N2 C21 H20 H21 CONECT C21 4 C22 O2 C5 H22 CONECT O2 2 C21 H23 CONECT C5 4 C21 C20 N1 H24 CONECT C20 4 C5 C18 H25 H26 CONECT C18 3 C20 C19 C17 CONECT C19 3 C18 C14 H27 CONECT C17 3 C18 C16 H28 CONECT C16 3 C17 C15 H29 CONECT C15 3 C16 C14 H30 CONECT C14 3 C19 C15 C13 CONECT C13 4 C14 C12 H31 H32 CONECT C12 4 C13 C11 H33 H34 CONECT C11 4 C12 C10 H35 H36 CONECT C10 4 C11 C9 H37 H38 CONECT C9 4 C10 C8 H39 H40 CONECT C8 4 C9 C7 H41 H42 CONECT C7 4 C8 C6 H43 H44 CONECT C6 3 C7 O1 N1 CONECT O1 1 C6 CONECT N1 3 C5 C6 H45 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C27 CONECT H10 1 C28 CONECT H11 1 C31 CONECT H12 1 C31 CONECT H13 1 C32 CONECT H14 1 C32 CONECT H15 1 C32 CONECT H16 1 C30 CONECT H17 1 C23 CONECT H18 1 N2 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C21 CONECT H23 1 O2 CONECT H24 1 C5 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C19 CONECT H28 1 C17 CONECT H29 1 C16 CONECT H30 1 C15 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H33 1 C12 CONECT H34 1 C12 CONECT H35 1 C11 CONECT H36 1 C11 CONECT H37 1 C10 CONECT H38 1 C10 CONECT H39 1 C9 CONECT H40 1 C9 CONECT H41 1 C8 CONECT H42 1 C8 CONECT H43 1 C7 CONECT H44 1 C7 CONECT H45 1 N1 END HET 1QT 81 HETNAM 1QT (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene HETNAM 2 1QT -2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicy HETNAM 3 1QT clo[11.3.1]heptadeca-1(17),13,15-trien-5-one FORMUL 1QT C32 H44 N2 O3 RESIDUE 1QU 81 CONECT O1 1 C1 CONECT C1 3 O1 C2 N1 CONECT C2 4 C1 C3 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 N1 H5 H6 CONECT N1 3 C1 C4 C33 CONECT C33 3 N1 C13 C5 CONECT C13 3 C33 C12 H7 CONECT C5 3 C33 O4 N2 CONECT O4 1 C5 CONECT N2 3 C5 C6 C11 CONECT C6 4 N2 C7 C10 H8 CONECT C7 4 C6 C8 H9 H10 CONECT C8 4 C7 C9 H11 H12 CONECT C9 4 C8 C10 H13 H14 CONECT C10 4 C6 C9 H15 H16 CONECT C11 3 N2 C12 H17 CONECT C12 3 C13 C11 C26 CONECT C26 3 C12 O2 N3 CONECT O2 1 C26 CONECT N3 3 C26 C27 H18 CONECT C27 4 N3 C31 C28 H19 CONECT C31 4 C27 C20 H20 H21 CONECT C20 3 C31 C21 C25 CONECT C21 3 C20 C22 H22 CONECT C22 3 C21 C23 H23 CONECT C23 3 C22 C24 H24 CONECT C24 3 C23 C25 H25 CONECT C25 3 C20 C24 H26 CONECT C28 4 C27 O3 C29 H27 CONECT O3 2 C28 H28 CONECT C29 4 C28 N4 H29 H30 CONECT N4 3 C29 C30 H31 CONECT C30 4 N4 C14 H33 H34 CONECT C14 3 C30 C15 C19 CONECT C15 3 C14 C16 H35 CONECT C19 3 C14 C18 H36 CONECT C18 3 C19 C17 H37 CONECT C17 3 C18 C16 H38 CONECT C16 3 C15 C17 C32 CONECT C32 4 C16 F2 F3 F1 CONECT F2 1 C32 CONECT F3 1 C32 CONECT F1 1 C32 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C13 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 N3 CONECT H19 1 C27 CONECT H20 1 C31 CONECT H21 1 C31 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C25 CONECT H27 1 C28 CONECT H28 1 O3 CONECT H29 1 C29 CONECT H30 1 C29 CONECT H31 1 N4 CONECT H33 1 C30 CONECT H34 1 C30 CONECT H35 1 C15 CONECT H36 1 C19 CONECT H37 1 C18 CONECT H38 1 C17 END HET 1QU 81 HETSYN 1QU N-((1S,2R)-1-benzyl-2-hydroxy-3-((3-trifluoromethyl)ben HETSYN 2 1QU zyl)amino)propyl)-1-cyclopentyl-6-oxo-5-(2-oxo-1-pyrrol HETSYN 3 1QU idinyl)-1,6-dihydro-3-pyridinecarboxamide HETNAM 1QU 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trif HETNAM 2 1QU luoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrr HETNAM 3 1QU olidin-1-yl)-1,6-dihydropyridine-3-carboxamide FORMUL 1QU C33 H37 F3 N4 O4 RESIDUE 1QV 19 CONECT C01 3 C02 C06 F01 CONECT C02 3 C01 C03 F02 CONECT C03 3 C02 C04 F03 CONECT C04 3 C03 C05 S02 CONECT C05 3 C04 C06 N01 CONECT C06 3 C01 C05 F04 CONECT C07 3 N01 S01 S02 CONECT F01 1 C01 CONECT F02 1 C02 CONECT F03 1 C03 CONECT F04 1 C06 CONECT N01 2 C05 C07 CONECT N02 3 S01 H1 H2 CONECT O01 1 S01 CONECT O02 1 S01 CONECT S01 4 C07 N02 O01 O02 CONECT S02 2 C04 C07 CONECT H1 1 N02 CONECT H2 1 N02 END HET 1QV 19 HETNAM 1QV 4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide FORMUL 1QV C7 H2 F4 N2 O2 S2 RESIDUE 1QW 49 CONECT CH1 4 CH2 OH1 H1 H2 CONECT CH2 4 CH1 CH3 OH2 H3 CONECT CH3 4 CH2 OH3 H4 H5 CONECT OH1 2 CH1 C1 CONECT OH2 2 CH2 H6 CONECT OH3 2 CH3 H7 CONECT C1 3 OH1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H8 H9 CONECT C3 4 C2 C4 H10 H11 CONECT C4 4 C3 C5 H12 H29 CONECT C5 4 C4 C6 H13 H30 CONECT C6 4 C5 C7 H14 H25 CONECT C7 4 C6 C8 H15 H26 CONECT C8 4 C7 C9 H16 H17 CONECT C9 4 C8 C10 H18 H19 CONECT C10 4 C9 C11 H20 H27 CONECT C11 4 C10 C12 H21 H28 CONECT C12 4 C11 H22 H23 H24 CONECT H1 1 CH1 CONECT H2 1 CH1 CONECT H3 1 CH2 CONECT H4 1 CH3 CONECT H5 1 CH3 CONECT H6 1 OH2 CONECT H7 1 OH3 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C6 CONECT H26 1 C7 CONECT H27 1 C10 CONECT H28 1 C11 CONECT H29 1 C4 CONECT H30 1 C5 END HET 1QW 49 HETSYN 1QW 1-Lauroyl-rac-glycerol HETNAM 1QW (2R)-2,3-dihydroxypropyl dodecanoate FORMUL 1QW C15 H30 O4 RESIDUE 1QX 54 CONECT C12 4 C11 H1 H2 H3 CONECT C11 4 C12 C10 H4 H5 CONECT C10 4 C11 C9 H6 H7 CONECT C9 4 C10 C8 H8 H9 CONECT C8 4 C9 C7 H10 H11 CONECT C7 4 C8 C6 H12 H13 CONECT C6 4 C7 C5 H14 H15 CONECT C5 4 C6 C4 H16 H17 CONECT C4 4 C5 C3 H18 H19 CONECT C3 4 C4 C2 H20 H21 CONECT C2 4 C3 C1 H22 H23 CONECT C1 4 C2 O1 H24 H25 CONECT O1 2 C1 P1 CONECT P1 4 O1 O2 C1H O3 CONECT O2 1 P1 CONECT C1H 4 P1 C2H H27 H28 CONECT C2H 4 C1H C3H H29 H30 CONECT C3H 4 C2H N1 H31 H32 CONECT N1 2 C3H N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 C4 CONECT H19 1 C4 CONECT H20 1 C3 CONECT H21 1 C3 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H24 1 C1 CONECT H25 1 C1 CONECT H27 1 C1H CONECT H28 1 C1H CONECT H29 1 C2H CONECT H30 1 C2H CONECT H31 1 C3H CONECT H32 1 C3H CONECT O3 2 P1 H26 CONECT H26 1 O3 END HET 1QX 54 HETNAM 1QX dodecyl hydrogen (S)-(3-azidopropyl)phosphonate FORMUL 1QX C15 H32 N3 O3 P1 RESIDUE 1QY 60 CONECT C14 4 C13 H1 H2 H3 CONECT C13 4 C14 C12 H4 H5 CONECT C12 4 C13 C11 H6 H7 CONECT C11 4 C12 C10 H8 H9 CONECT C10 4 C11 C9 H10 H11 CONECT C9 4 C10 C8 H12 H13 CONECT C8 4 C9 C7 H14 H15 CONECT C7 4 C8 C6 H16 H17 CONECT C6 4 C7 C5 H18 H19 CONECT C5 4 C6 C4 H20 H21 CONECT C4 4 C5 C3 H22 H23 CONECT C3 4 C4 C2 H24 H25 CONECT C2 4 C3 C1 H26 H27 CONECT C1 4 C2 O1 H28 H29 CONECT O1 2 C1 P1 CONECT P1 4 O1 O2 C1H O3 CONECT O2 1 P1 CONECT C1H 4 P1 C2H H31 H32 CONECT C2H 4 C1H C3H H33 H34 CONECT C3H 4 C2H N1 H35 H36 CONECT N1 2 C3H N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C5 CONECT H21 1 C5 CONECT H22 1 C4 CONECT H23 1 C4 CONECT H24 1 C3 CONECT H25 1 C3 CONECT H26 1 C2 CONECT H27 1 C2 CONECT H28 1 C1 CONECT H29 1 C1 CONECT H31 1 C1H CONECT H32 1 C1H CONECT H33 1 C2H CONECT H34 1 C2H CONECT H35 1 C3H CONECT H36 1 C3H CONECT O3 2 P1 H30 CONECT H30 1 O3 END HET 1QY 60 HETNAM 1QY tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate FORMUL 1QY C17 H36 N3 O3 P1 RESIDUE 1QZ 57 CONECT CAA 4 CAQ H1 H2 H3 CONECT CAQ 4 CAA C4 H4 H5 CONECT C4 3 CAQ N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAD N1 CONECT NAD 3 C2 H6 H7 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAE C5 CONECT NAE 3 C6 H8 H9 CONECT C5 3 C4 C6 CAF CONECT CAF 2 C5 CAG CONECT CAG 2 CAF CBF CONECT CBF 4 CAG CAC CAZ H10 CONECT CAC 4 CBF H11 H12 H13 CONECT CAZ 3 CBF CAP CAO CONECT CAP 3 CAZ CAY H14 CONECT CAO 3 CAZ CAX H15 CONECT CAX 3 CAO OAU CAN CONECT OAU 2 CAX CAB CONECT CAN 3 CAX CAY H16 CONECT CAY 3 CAP CAN CBC CONECT CBC 3 CAY CBE CAJ CONECT CBE 3 CBC CAL CBD CONECT CAL 3 CBE CAI H17 CONECT CAI 3 CAL NAR H18 CONECT NAR 2 CAI CAM CONECT CAM 3 NAR CBD H19 CONECT CBD 3 CBE CAM CAK CONECT CAK 3 CBD CAH H20 CONECT CAH 3 CAK CAJ H21 CONECT CAJ 3 CBC CAH H22 CONECT CAB 4 OAU H23 H24 H25 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAQ CONECT H5 1 CAQ CONECT H6 1 NAD CONECT H7 1 NAD CONECT H8 1 NAE CONECT H9 1 NAE CONECT H10 1 CBF CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAP CONECT H15 1 CAO CONECT H16 1 CAN CONECT H17 1 CAL CONECT H18 1 CAI CONECT H19 1 CAM CONECT H20 1 CAK CONECT H21 1 CAH CONECT H22 1 CAJ CONECT H23 1 CAB CONECT H24 1 CAB CONECT H25 1 CAB END HET 1QZ 57 HETNAM 1QZ 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl HETNAM 2 1QZ ]but-1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 1QZ C26 H25 N5 O1 RESIDUE 1R0 54 CONECT CAA 4 CAP H1 H2 H3 CONECT CAP 4 CAA C4 H4 H5 CONECT C4 3 CAP N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAC N1 CONECT NAC 3 C2 H6 H7 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAD C5 CONECT NAD 3 C6 H8 H9 CONECT C5 3 C4 C6 CAF CONECT CAF 2 C5 CAE CONECT CAE 2 CAF CAQ CONECT CAQ 4 CAE CAW H10 H11 CONECT CAW 3 CAQ CAN CAM CONECT CAN 3 CAW CAZ H12 CONECT CAM 3 CAW CAY H13 CONECT CAY 3 CAM OAU CAO CONECT OAU 2 CAY CAB CONECT CAB 4 OAU H14 H15 H16 CONECT CAO 3 CAY CAZ H17 CONECT CAZ 3 CAN CAO CBC CONECT CBC 3 CAZ CBE CAI CONECT CBE 3 CBC CAK CBD CONECT CAK 3 CBE CAH H18 CONECT CAH 3 CAK NAR H19 CONECT NAR 2 CAH CAL CONECT CAL 3 NAR CBD H20 CONECT CBD 3 CBE CAL CAJ CONECT CAJ 3 CBD CAG H21 CONECT CAG 3 CAJ CAI H22 CONECT CAI 3 CBC CAG H23 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 NAC CONECT H7 1 NAC CONECT H8 1 NAD CONECT H9 1 NAD CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAN CONECT H13 1 CAM CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAO CONECT H18 1 CAK CONECT H19 1 CAH CONECT H20 1 CAL CONECT H21 1 CAJ CONECT H22 1 CAG CONECT H23 1 CAI END HET 1R0 54 HETNAM 1R0 6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop HETNAM 2 1R0 -1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 1R0 C25 H23 N5 O1 RESIDUE 1R1 66 CONECT C16 4 C15 H1 H2 H3 CONECT C15 4 C16 C14 H4 H5 CONECT C14 4 C15 C13 H6 H7 CONECT C13 4 C14 C12 H8 H9 CONECT C12 4 C13 C11 H10 H11 CONECT C11 4 C12 C10 H12 H13 CONECT C10 4 C11 C9 H14 H15 CONECT C9 4 C10 C8 H16 H17 CONECT C8 4 C9 C7 H18 H19 CONECT C7 4 C8 C6 H20 H21 CONECT C6 4 C7 C5 H22 H23 CONECT C5 4 C6 C4 H24 H25 CONECT C4 4 C5 C3 H26 H27 CONECT C3 4 C4 C2 H28 H29 CONECT C2 4 C3 C1 H30 H31 CONECT C1 4 C2 O1 H32 H33 CONECT O1 2 C1 P1 CONECT P1 4 O1 O2 C1H O3 CONECT O2 1 P1 CONECT C1H 4 P1 C2H H35 H36 CONECT C2H 4 C1H C3H H37 H38 CONECT C3H 4 C2H N1 H39 H40 CONECT N1 2 C3H N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C8 CONECT H19 1 C8 CONECT H20 1 C7 CONECT H21 1 C7 CONECT H22 1 C6 CONECT H23 1 C6 CONECT H24 1 C5 CONECT H25 1 C5 CONECT H26 1 C4 CONECT H27 1 C4 CONECT H28 1 C3 CONECT H29 1 C3 CONECT H30 1 C2 CONECT H31 1 C2 CONECT H32 1 C1 CONECT H33 1 C1 CONECT H35 1 C1H CONECT H36 1 C1H CONECT H37 1 C2H CONECT H38 1 C2H CONECT H39 1 C3H CONECT H40 1 C3H CONECT O3 2 P1 H34 CONECT H34 1 O3 END HET 1R1 66 HETNAM 1R1 hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate FORMUL 1R1 C19 H40 N3 O3 P1 RESIDUE 1R2 29 CONECT OAA 1 CAN CONECT CAN 3 OAA OAC CAR CONECT OAC 2 CAN H1 CONECT CAR 3 CAN CAK CAJ CONECT CAK 3 CAR CAQ H2 CONECT CAJ 3 CAR CAO H3 CONECT CAO 3 CAJ OAD CAI CONECT OAD 2 CAO H4 CONECT CAI 3 CAO CAQ H5 CONECT CAQ 3 CAK CAI OAM CONECT OAM 2 CAQ CAP CONECT CAP 3 OAM CAL CAG CONECT CAL 3 CAP CAS H6 CONECT CAS 3 CAL NAT CAH CONECT NAT 3 CAS OAE OAB CONECT OAE 1 NAT CONECT OAB 1 NAT CONECT CAH 3 CAS CAF H7 CONECT CAF 3 CAH CAG H8 CONECT CAG 3 CAP CAF H9 CONECT H1 1 OAC CONECT H2 1 CAK CONECT H3 1 CAJ CONECT H4 1 OAD CONECT H5 1 CAI CONECT H6 1 CAL CONECT H7 1 CAH CONECT H8 1 CAF CONECT H9 1 CAG END HET 1R2 29 HETNAM 1R2 3-hydroxy-5-(3-nitrophenoxy)benzoic acid FORMUL 1R2 C13 H9 N1 O6 RESIDUE 1R3 79 CONECT P02 4 O01 O04 O05 O1 CONECT O01 2 P02 H1 CONECT O04 1 P02 CONECT O05 2 P02 C06 CONECT C06 4 O05 C09 H061 H062 CONECT C09 4 C06 C10 C14 C18 CONECT C10 4 C09 H101 H102 H103 CONECT C14 4 C09 H141 H142 H143 CONECT C18 4 C09 O20 C22 H181 CONECT O20 2 C18 H201 CONECT C22 3 C18 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C26 H241 CONECT C26 4 N24 C29 H261 H262 CONECT C29 4 C26 C32 H291 H292 CONECT C32 3 C29 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C36 H341 CONECT C36 4 N34 C39 H361 H362 CONECT C39 4 C36 C42 H391 H392 CONECT C42 4 C39 S45 H421 H422 CONECT S45 4 C42 O46 O47 C48 CONECT O46 2 S45 H461 CONECT O47 2 S45 H471 CONECT C48 4 S45 C51 H481 H482 CONECT C51 4 C48 C54 H511 H512 CONECT C54 4 C51 C57 H541 H542 CONECT C57 4 C54 C60 H571 H572 CONECT C60 4 C57 C63 H601 H602 CONECT C63 4 C60 C66 H631 H632 CONECT C66 4 C63 C69 H661 H662 CONECT C69 4 C66 C72 H691 H692 CONECT C72 4 C69 H721 H722 H723 CONECT H1 1 O01 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H181 1 C18 CONECT H201 1 O20 CONECT H241 1 N24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H341 1 N34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H461 1 O46 CONECT H471 1 O47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H723 1 C72 CONECT O1 2 P02 H2 CONECT H2 1 O1 END HET 1R3 79 HETNAM 1R3 N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~- HETNAM 2 1R3 [(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]- HETNAM 3 1R3 beta-alaninamide FORMUL 1R3 C21 H45 N2 O9 P1 S1 RESIDUE 1R4 54 CONECT O01 1 C02 CONECT C02 3 O01 C03 N28 CONECT C03 4 C02 N04 C14 H031 CONECT N04 3 C03 C05 H041 CONECT C05 3 N04 C06 O13 CONECT C06 4 C05 C07 H062 H061 CONECT C07 4 C06 C08 H072 H071 CONECT C08 4 C07 C09 N01 H081 CONECT C09 3 C08 O10 O11 CONECT O10 1 C09 CONECT O11 2 C09 H1 CONECT O13 1 C05 CONECT C14 4 C03 S15 H141 H142 CONECT S15 2 C14 C16 CONECT C16 4 S15 C17 H161 H162 CONECT C17 3 C16 C18 O27 CONECT C18 3 C17 C19 C26 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 N22 C25 CONECT N22 3 C21 O23 O24 CONECT O23 1 N22 CONECT O24 1 N22 CONECT C25 3 C21 C26 H251 CONECT C26 3 C18 C25 H261 CONECT O27 1 C17 CONECT N28 3 C02 C29 H281 CONECT C29 4 N28 C30 H292 H291 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H2 CONECT O32 1 C30 CONECT N01 3 C08 H01 H011 CONECT H031 1 C03 CONECT H041 1 N04 CONECT H062 1 C06 CONECT H061 1 C06 CONECT H072 1 C07 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H1 1 O11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 N28 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H2 1 O31 CONECT H01 1 N01 CONECT H011 1 N01 END HET 1R4 54 HETSYN 1R4 S-(4-nitrophenacyl)glutathione HETNAM 1R4 L-gamma-glutamyl-S-[2-(4-nitrophenyl)-2-oxoethyl]-L-cys HETNAM 2 1R4 teinylglycine FORMUL 1R4 C18 H22 N4 O9 S1 RESIDUE 1R5 29 CONECT F 1 C10 CONECT C10 3 F C9 C11 CONECT C9 3 C10 C8 H1 CONECT C8 3 C9 C7 H2 CONECT C11 3 C10 C12 H3 CONECT C12 3 C11 C7 H4 CONECT C7 3 C8 C12 C6 CONECT C6 3 C7 C5 C13 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N C3 CONECT N 3 C4 C H6 CONECT C 3 N O C1 CONECT O 1 C CONECT C13 3 C6 C14 H7 CONECT C14 3 C13 C3 H8 CONECT C3 3 C4 C14 C2 CONECT C2 3 C3 C1 H9 CONECT C1 3 C C2 O1 CONECT O1 2 C1 H10 CONECT H1 1 C9 CONECT H2 1 C8 CONECT H3 1 C11 CONECT H4 1 C12 CONECT H5 1 C5 CONECT H6 1 N CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C2 CONECT H10 1 O1 END HET 1R5 29 HETNAM 1R5 7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one FORMUL 1R5 C15 H10 F1 N1 O2 RESIDUE 1R6 82 CONECT C2 4 C3 C1 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C1 H5 H6 CONECT C1 4 C2 C4 C19 O1 CONECT C19 4 C1 C18 H7 H8 CONECT O1 2 C1 C21 CONECT C21 3 O1 C22 C20 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C26 C25 CONECT C26 4 C24 C27 H11 H12 CONECT C27 4 C26 H13 H14 H15 CONECT C25 3 C24 C20 H16 CONECT C20 3 C21 C25 C18 CONECT C18 4 C19 C20 N2 H17 CONECT N2 3 C18 C17 H18 CONECT C17 4 N2 C16 H20 H21 CONECT C16 4 C17 O2 C12 H22 CONECT O2 2 C16 H23 CONECT C12 4 C16 C11 N1 H24 CONECT C11 4 C12 C9 H25 H26 CONECT C9 3 C11 C10 C8 CONECT C10 3 C9 C5 H27 CONECT C8 3 C9 C7 H28 CONECT C7 3 C8 C6 H29 CONECT C6 3 C7 C5 H30 CONECT C5 3 C10 C6 C13 CONECT C13 4 C5 C14 H31 H32 CONECT C14 4 C13 C15 H33 H34 CONECT C15 4 C14 C34 H35 H36 CONECT C34 4 C15 N3 H37 H38 CONECT N3 3 C34 C33 C32 CONECT C33 3 N3 C29 H39 CONECT C32 3 N3 O4 C31 CONECT O4 1 C32 CONECT C31 3 C32 C30 H40 CONECT C30 3 C31 C29 H41 CONECT C29 3 C33 C30 C28 CONECT C28 3 C29 O3 N1 CONECT O3 1 C28 CONECT N1 3 C12 C28 H42 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C25 CONECT H17 1 C18 CONECT H18 1 N2 CONECT H20 1 C17 CONECT H21 1 C17 CONECT H22 1 C16 CONECT H23 1 O2 CONECT H24 1 C12 CONECT H25 1 C11 CONECT H26 1 C11 CONECT H27 1 C10 CONECT H28 1 C8 CONECT H29 1 C7 CONECT H30 1 C6 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H33 1 C14 CONECT H34 1 C14 CONECT H35 1 C15 CONECT H36 1 C15 CONECT H37 1 C34 CONECT H38 1 C34 CONECT H39 1 C33 CONECT H40 1 C31 CONECT H41 1 C30 CONECT H42 1 N1 END HET 1R6 82 HETNAM 1R6 (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chrome HETNAM 2 1R6 ne-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-di HETNAM 3 1R6 azatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pe HETNAM 4 1R6 ntaene-14,18-dione FORMUL 1R6 C34 H41 N3 O4 RESIDUE 1R7 64 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 N8 H3 H4 CONECT C13 3 C12 C14 C18 CONECT C15 3 C14 N16 H5 CONECT C17 3 N16 C18 H6 CONECT C24 4 C23 C25 H7 H8 CONECT C28 4 C23 C27 H9 H10 CONECT C1 3 C6 C2 H11 CONECT C2 3 C1 C3 H12 CONECT C3 3 C4 C2 S20 CONECT N8 3 C7 C9 H13 CONECT C9 3 N8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 C19 CONECT C12 3 C13 N11 H14 CONECT C14 3 C13 C15 H15 CONECT N16 2 C15 C17 CONECT C18 3 C13 C17 C19 CONECT C19 3 N11 C18 H16 CONECT S20 4 C3 O21 O22 C23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 4 C24 C28 S20 H17 CONECT C25 4 C24 N26 H18 H19 CONECT N26 3 C25 C27 C29 CONECT C27 4 C28 N26 H21 H22 CONECT C29 4 N26 C30 C34 H23 CONECT C30 4 C29 C31 H24 H25 CONECT C31 4 C30 O32 H26 H27 CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 H28 H29 CONECT C34 4 C29 C33 H30 H31 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C1 CONECT H12 1 C2 CONECT H13 1 N8 CONECT H14 1 C12 CONECT H15 1 C14 CONECT H16 1 C19 CONECT H17 1 C23 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H25 1 C30 CONECT H26 1 C31 CONECT H27 1 C31 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C34 CONECT H31 1 C34 END HET 1R7 64 HETNAM 1R7 N-(4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]sulfo HETNAM 2 1R7 nyl}benzyl)-2H-pyrrolo[3,4-c]pyridine-2-carboxamide FORMUL 1R7 C25 H30 N4 O4 S1 RESIDUE 1R8 78 CONECT C2 4 C3 C1 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C1 H5 H6 CONECT C1 4 C2 C4 C12 O13 CONECT C12 4 C1 C11 H7 H8 CONECT O13 2 C1 C15 CONECT C15 3 O13 C16 C14 CONECT C16 3 C15 C17 H9 CONECT C17 3 C16 C18 H10 CONECT C18 3 C17 C20 C19 CONECT C20 4 C18 C21 H11 H12 CONECT C21 4 C20 H13 H14 H15 CONECT C19 3 C18 C14 H16 CONECT C14 3 C15 C19 C11 CONECT C11 4 C12 C14 N10 H17 CONECT N10 3 C11 C9 H18 CONECT C9 4 N10 C6 H20 H21 CONECT C6 4 C9 O8 C5 H22 CONECT O8 2 C6 H23 CONECT C5 4 C6 C22 N7 H24 CONECT C22 4 C5 C23 H25 H26 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H27 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H29 CONECT C26 3 C27 C25 H30 CONECT C25 3 C24 C26 C29 CONECT C29 4 C25 C30 H31 H32 CONECT C30 4 C29 C33 H33 H34 CONECT C33 4 C30 C34 H35 H36 CONECT C34 4 C33 C35 H37 H38 CONECT C35 4 C34 C36 H39 H40 CONECT C36 4 C35 C31 H41 H42 CONECT C31 3 C36 O32 N7 CONECT O32 1 C31 CONECT N7 3 C5 C31 H43 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C19 CONECT H17 1 C11 CONECT H18 1 N10 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C6 CONECT H23 1 O8 CONECT H24 1 C5 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H27 1 C24 CONECT H28 1 C28 CONECT H29 1 C27 CONECT H30 1 C26 CONECT H31 1 C29 CONECT H32 1 C29 CONECT H33 1 C30 CONECT H34 1 C30 CONECT H35 1 C33 CONECT H36 1 C33 CONECT H37 1 C34 CONECT H38 1 C34 CONECT H39 1 C35 CONECT H40 1 C35 CONECT H41 1 C36 CONECT H42 1 C36 CONECT H43 1 N7 END HET 1R8 78 HETNAM 1R8 (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene HETNAM 2 1R8 -2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicy HETNAM 3 1R8 clo[10.3.1]hexadeca-1(16),12,14-trien-5-one FORMUL 1R8 C31 H42 N2 O3 RESIDUE 1R9 46 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 N26 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C7 4 C1 H4 H5 H6 CONECT C8 3 C4 N9 O10 CONECT N9 3 C8 C11 H7 CONECT O10 1 C8 CONECT C11 4 N9 C12 C13 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C13 4 C11 C12 H11 H12 CONECT C14 3 C15 N26 O27 CONECT C15 3 C14 C16 S19 CONECT C16 3 C15 N17 H13 CONECT N17 2 C16 C18 CONECT C18 3 N17 S19 C20 CONECT S19 2 C15 C18 CONECT C20 3 C18 C21 C25 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 C23 H15 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 C25 H17 CONECT C25 3 C20 C24 CL1 CONECT N26 3 C2 C14 H18 CONECT O27 1 C14 CONECT CL1 1 C25 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 N9 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C16 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 N26 END HET 1R9 46 HETNAM 1R9 2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methyl HETNAM 2 1R9 phenyl]-1,3-thiazole-5-carboxamide FORMUL 1R9 C21 H18 Cl1 N3 O2 S1 RESIDUE 1RA 53 CONECT C1 3 C2 C6 C7 CONECT N10 3 C11 C8 H1 CONECT C11 4 N10 C12 C13 H2 CONECT C12 4 C11 C13 H3 H4 CONECT C13 4 C11 C12 H5 H6 CONECT N14 3 C16 C2 H7 CONECT C16 3 N14 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 C19 C21 CONECT C19 3 C18 C23 H8 CONECT C2 3 C1 N14 C3 CONECT C20 3 C21 C22 H9 CONECT C21 3 C18 C20 H10 CONECT C22 3 C20 C23 C26 CONECT C23 3 C19 C22 N24 CONECT N24 3 C23 C25 C27 CONECT C25 3 N24 C26 H11 CONECT C26 3 C22 C25 H12 CONECT C27 3 N24 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 C30 CONECT C3 3 C2 C4 H13 CONECT C30 4 O29 C31 H14 H15 CONECT C31 4 C30 H16 H17 H18 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H19 CONECT C6 3 C1 C5 H20 CONECT C7 4 C1 H21 H22 H23 CONECT C8 3 N10 C4 O9 CONECT O9 1 C8 CONECT H1 1 N10 CONECT H2 1 C11 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 N14 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C25 CONECT H12 1 C26 CONECT H13 1 C3 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C31 CONECT H19 1 C5 CONECT H20 1 C6 CONECT H21 1 C7 CONECT H22 1 C7 CONECT H23 1 C7 END HET 1RA 53 HETNAM 1RA ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carba HETNAM 2 1RA moyl}-1H-indole-1-carboxylate FORMUL 1RA C23 H23 N3 O4 RESIDUE 1RB 37 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1' CONECT C2 3 N3 N1 H2 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C7A C6 H7 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO23 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO22 CONECT C1' 4 N1 O4' C2' H1' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO23 1 O3' CONECT H2' 1 C2' CONECT HO22 1 O2' CONECT H1' 1 C1' END HET 1RB 37 HETSYN 1RB ALPHA-RIBAZOLE-5'-PHOSPHATE DERIVATIVE HETNAM 1RB 1-ALPHA-D-RIBOFURANOSYL-BENZIMIAZOLE-5'-PHOSPHATE FORMUL 1RB C12 H15 N2 O7 P1 RESIDUE 1RC 42 CONECT N1 3 C7 C8 C9 CONECT C4 3 C5 C1 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C3 CONECT C7 4 N1 C6 H7 H7A CONECT C8 4 N1 C5 C16 H8 CONECT C10 3 C15 C9 C11 CONECT C13 3 C12 C14 O2 CONECT C15 3 C10 C14 O1 CONECT C17 4 N2 C18 H17 H17A CONECT C1 3 C4 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C6 C2 H3 CONECT C9 3 N1 C10 O3 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 CL1 CONECT C14 3 C13 C15 H14 CONECT O1 2 C15 HO1 CONECT O2 2 C13 HO2 CONECT CL1 1 C12 CONECT O3 1 C9 CONECT C16 3 C8 N2 O4 CONECT N2 3 C17 C16 HN2 CONECT C18 4 C17 H18 H18A H18B CONECT O4 1 C16 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET 1RC 42 HETSYN 1RC (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoli HETSYN 2 1RC ne-1-carboxamide HETNAM 1RC (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl HETNAM 2 1RC -2,3-dihydro-1H-isoindole-1-carboxamide FORMUL 1RC C18 H17 Cl1 N2 O4 RESIDUE 1RD 71 CONECT O23 1 C22 CONECT C22 3 O23 O24 N21 CONECT O24 2 C22 C25 CONECT C25 4 O24 C26 H1 H2 CONECT C26 3 C25 S30 C27 CONECT S30 2 C26 C29 CONECT C29 3 S30 N28 H3 CONECT N28 2 C29 C27 CONECT C27 3 C26 N28 H4 CONECT N21 3 C22 C20 H5 CONECT C20 4 N21 C19 H6 H7 CONECT C19 4 C20 C18 H8 H9 CONECT C18 4 C19 C17 H10 H11 CONECT C17 4 C18 N16 H12 H13 CONECT N16 3 C17 C14 H14 CONECT C14 3 N16 O15 C13 CONECT O15 1 C14 CONECT C13 4 C14 C31 N12 H15 CONECT C31 4 C13 C33 C32 H16 CONECT C33 4 C31 H17 H18 H19 CONECT C32 4 C31 H20 H21 H22 CONECT N12 3 C13 C10 H23 CONECT C10 3 N12 O11 N08 CONECT O11 1 C10 CONECT N08 3 C10 C09 C07 CONECT C09 4 N08 H24 H25 H26 CONECT C07 4 N08 C06 H27 H28 CONECT C06 3 C07 N05 C34 CONECT N05 2 C06 C04 CONECT C34 3 C06 S35 H29 CONECT S35 2 C34 C04 CONECT C04 3 N05 S35 C02 CONECT C02 4 C04 C03 C01 H30 CONECT C03 4 C02 H31 H32 H33 CONECT C01 4 C02 H34 H35 H36 CONECT H1 1 C25 CONECT H2 1 C25 CONECT H3 1 C29 CONECT H4 1 C27 CONECT H5 1 N21 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 N16 CONECT H15 1 C13 CONECT H16 1 C31 CONECT H17 1 C33 CONECT H18 1 C33 CONECT H19 1 C33 CONECT H20 1 C32 CONECT H21 1 C32 CONECT H22 1 C32 CONECT H23 1 N12 CONECT H24 1 C09 CONECT H25 1 C09 CONECT H26 1 C09 CONECT H27 1 C07 CONECT H28 1 C07 CONECT H29 1 C34 CONECT H30 1 C02 CONECT H31 1 C03 CONECT H32 1 C03 CONECT H33 1 C03 CONECT H34 1 C01 CONECT H35 1 C01 CONECT H36 1 C01 END HET 1RD 71 HETNAM 1RD N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}c HETNAM 2 1RD arbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amin HETNAM 3 1RD o}butyl)-L-valinamide FORMUL 1RD C23 H36 N6 O4 S2 RESIDUE 1RE 62 CONECT CAC 4 CAY H1 H2 H3 CONECT CAY 4 CAC CAB CAF H4 CONECT CAB 4 CAY H5 H6 H7 CONECT CAF 4 CAY CAJ H8 H9 CONECT CAJ 4 CAF OAW H10 H11 CONECT OAW 2 CAJ CBE CONECT CBA 3 CAH CAI NAT CONECT CAH 3 CBA CAG H12 CONECT CAG 3 CAH CAZ H13 CONECT CAZ 3 CAG CBE CAE CONECT CBE 3 OAW CAZ CAI CONECT CAI 3 CBA CBE H14 CONECT CAE 2 CAZ NAD CONECT NAD 1 CAE CONECT NAT 3 CBA CBB H15 CONECT NAR 2 CBB CBD CONECT CBB 3 NAT NAR NAQ CONECT NAQ 2 CBB CBC CONECT CBC 3 NAQ NAS OAU CONECT NAS 2 CBC CBD CONECT CBD 3 NAR NAS OAX CONECT OAU 2 CBC CAA CONECT CAA 4 OAU H16 H17 H18 CONECT OAX 2 CBD CAM CONECT CAM 4 OAX CAP H19 H20 CONECT CAP 4 CAM NBF H21 H22 CONECT NBF 3 CAP CAO CAN CONECT CAO 4 NBF CAL H24 H25 CONECT CAL 4 CAO OAV H26 H27 CONECT OAV 2 CAL CAK CONECT CAK 4 OAV CAN H28 H29 CONECT CAN 4 NBF CAK H30 H31 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAY CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAF CONECT H9 1 CAF CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAH CONECT H13 1 CAG CONECT H14 1 CAI CONECT H15 1 NAT CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAP CONECT H22 1 CAP CONECT H24 1 CAO CONECT H25 1 CAO CONECT H26 1 CAL CONECT H27 1 CAL CONECT H28 1 CAK CONECT H29 1 CAK CONECT H30 1 CAN CONECT H31 1 CAN END HET 1RE 62 HETNAM 1RE 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazi HETNAM 2 1RE n-2-yl}amino)-2-(3-methylbutoxy)benzonitrile FORMUL 1RE C22 H30 N6 O4 RESIDUE 1RF 25 CONECT C1 4 C2 O1 H1 H2 CONECT C2 4 C1 O8 H3 H4 CONECT C3 4 C4 O8 H5 H6 CONECT C4 4 C3 O9 H7 H8 CONECT O9 2 C4 H9 CONECT O8 2 C2 C3 CONECT O1 2 C1 V2 CONECT O3 2 V2 H10 CONECT O4 2 V2 H11 CONECT O7 2 V2 H12 CONECT O6 2 V2 H13 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 O9 CONECT H10 1 O3 CONECT H11 1 O4 CONECT H12 1 O7 CONECT H13 1 O6 END HET 1RF 25 HETNAM 1RF vanadium(5+) hydroxide 2-(2-hydroxyethoxy)ethanolate (1 HETNAM 2 1RF :4:1) FORMUL 1RF C4 H13 O7 V1 RESIDUE 1RG 60 CONECT C 3 O CA NAX CONECT N 3 CA CD HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD SAK HG CONECT CAA 3 CAB OAC HAA CONECT CAB 4 CAA CAD CAE HAB CONECT OAC 1 CAA CONECT CAD 4 CAB CAH NAJ HAD CONECT CAE 4 CAB CAF OAG HAE CONECT CAF 4 CAE HAF HAFA HAFB CONECT OAG 2 CAE HOAG CONECT CAH 4 CAD CAI CAS HAH CONECT CAI 3 CAH SAK CAL CONECT NAJ 3 CAD CAL HNAJ CONECT SAK 2 CG CAI CONECT CAL 3 CAI NAJ CAM CONECT CAM 3 CAL OAT OAU CONECT CAS 4 CAH HAS HASA HASB CONECT OAT 1 CAM CONECT OAU 2 CAM HOAU CONECT NAX 3 C CAY HNAX CONECT CAY 3 NAX CAZ CBD CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB CBE CONECT CBB 3 CBA CBC HBB CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CAY CBC HBD CONECT CBE 3 CBA OBF OBG CONECT OBF 2 CBE HOBF CONECT OBG 1 CBE CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HOAG 1 OAG CONECT HAH 1 CAH CONECT HNAJ 1 NAJ CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HNAX 1 NAX CONECT HAZ 1 CAZ CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HOAU 1 OAU CONECT HOBF 1 OBF END HET 1RG 60 HETSYN 1RG ERTAPENEM, bound form PRE-ISOMERIZED HETNAM 1RG (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrro HETNAM 2 1RG lidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropy HETNAM 3 1RG l]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid FORMUL 1RG C22 H27 N3 O7 S1 RESIDUE 1RH 74 CONECT C28 4 O27 H1 H2 H3 CONECT O27 2 C28 C26 CONECT C26 3 O27 C25 C21 CONECT C25 3 C26 C24 H4 CONECT C24 3 C25 C23 H5 CONECT C23 3 C24 C37 C22 CONECT C37 3 C23 C38 H6 CONECT C38 3 C37 C39 H7 CONECT C39 3 C38 C40 H8 CONECT C40 3 C39 C22 H9 CONECT C22 3 C23 C40 C21 CONECT C21 3 C26 C22 C20 CONECT C20 4 C21 N11 H10 H11 CONECT N11 3 C20 C9 C12 CONECT C9 3 N11 O10 C7 CONECT O10 1 C9 CONECT C7 4 C9 C15 N6 H12 CONECT C15 4 C7 N14 H13 H14 CONECT N6 3 C7 C5 H15 CONECT C5 3 N6 O8 C3 CONECT O8 1 C5 CONECT C3 4 C5 C4 N2 H16 CONECT C4 4 C3 H17 H18 H19 CONECT N2 3 C3 C1 H20 CONECT C1 4 N2 H22 H23 H24 CONECT C12 3 N11 C16 C13 CONECT C16 3 C12 C18 H25 CONECT C18 3 C16 C17 H26 CONECT C17 3 C18 C19 H27 CONECT C19 3 C17 C13 H28 CONECT C13 3 C12 C19 N14 CONECT N14 3 C15 C13 C29 CONECT C29 3 N14 O30 C31 CONECT O30 1 C29 CONECT C31 3 C29 C32 C36 CONECT C32 3 C31 C33 H29 CONECT C33 3 C32 C34 H30 CONECT C34 3 C33 N41 C35 CONECT N41 3 C34 H31 H32 CONECT C35 3 C34 C36 H33 CONECT C36 3 C31 C35 H34 CONECT H1 1 C28 CONECT H2 1 C28 CONECT H3 1 C28 CONECT H4 1 C25 CONECT H5 1 C24 CONECT H6 1 C37 CONECT H7 1 C38 CONECT H8 1 C39 CONECT H9 1 C40 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C7 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 N6 CONECT H16 1 C3 CONECT H17 1 C4 CONECT H18 1 C4 CONECT H19 1 C4 CONECT H20 1 N2 CONECT H22 1 C1 CONECT H23 1 C1 CONECT H24 1 C1 CONECT H25 1 C16 CONECT H26 1 C18 CONECT H27 1 C17 CONECT H28 1 C19 CONECT H29 1 C32 CONECT H30 1 C33 CONECT H31 1 N41 CONECT H32 1 N41 CONECT H33 1 C35 CONECT H34 1 C36 END HET 1RH 74 HETNAM 1RH N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl HETNAM 2 1RH )methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin- HETNAM 3 1RH 3-yl}-N~2~-methyl-L-alaninamide FORMUL 1RH C32 H33 N5 O4 RESIDUE 1RK 73 CONECT C29 4 O28 H1 H2 H3 CONECT O28 2 C29 C27 CONECT C27 3 O28 C30 C15 CONECT C30 3 C27 C31 H4 CONECT C31 3 C30 C32 H5 CONECT C32 3 C31 C34 C33 CONECT C34 3 C32 C35 H6 CONECT C35 3 C34 C38 C36 CONECT C38 3 C35 O40 O39 CONECT O40 1 C38 CONECT O39 2 C38 H7 CONECT C36 3 C35 C37 H8 CONECT C37 3 C36 C33 H9 CONECT C33 3 C32 C37 C15 CONECT C15 3 C27 C33 C14 CONECT C14 4 C15 N13 H10 H11 CONECT N13 3 C14 C16 C12 CONECT C16 3 N13 O17 C7 CONECT O17 1 C16 CONECT C12 3 N13 C21 C11 CONECT C21 3 C12 C19 H12 CONECT C19 3 C21 C20 H13 CONECT C20 3 C19 C18 H14 CONECT C18 3 C20 C11 H15 CONECT C11 3 C12 C18 O10 CONECT O10 2 C11 C9 CONECT C9 4 O10 C22 C26 C7 CONECT C22 4 C9 C23 H16 H17 CONECT C23 4 C22 O24 H18 H19 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 H20 H21 CONECT C26 4 C9 C25 H22 H23 CONECT C7 4 C16 C9 N6 H24 CONECT N6 3 C7 C5 H25 CONECT C5 3 N6 O8 C3 CONECT O8 1 C5 CONECT C3 4 C5 C4 N1 H26 CONECT C4 4 C3 H27 H28 H29 CONECT N1 3 C3 C2 H30 CONECT C2 4 N1 H32 H33 H34 CONECT H1 1 C29 CONECT H2 1 C29 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C34 CONECT H7 1 O39 CONECT H8 1 C36 CONECT H9 1 C37 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C21 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C18 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C7 CONECT H25 1 N6 CONECT H26 1 C3 CONECT H27 1 C4 CONECT H28 1 C4 CONECT H29 1 C4 CONECT H30 1 N1 CONECT H32 1 C2 CONECT H33 1 C2 CONECT H34 1 C2 END HET 1RK 73 HETNAM 1RK 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2 HETNAM 2 1RK ',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4 HETNAM 3 1RK '-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid FORMUL 1RK C30 H33 N3 O7 RESIDUE 1RL 126 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 O01 CONECT C4 3 C3 C10 N3 CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 O2 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 C13 O3 O5 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C7 H143 H141 H142 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 4 C19 C21 C31 H201 CONECT C21 4 C20 C22 O10 H211 CONECT C22 4 C21 C23 C32 H221 CONECT C23 4 C22 C24 O9 H231 CONECT C24 4 C23 C25 C33 H241 CONECT C25 4 C24 C26 O7 H251 CONECT C26 4 C25 C27 C34 H261 CONECT C27 4 C26 C28 O6 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 O5 H291 CONECT C30 4 C16 H302 H303 H301 CONECT C31 4 C20 H313 H312 H311 CONECT C32 4 C22 H323 H321 H322 CONECT C33 4 C24 H331 H333 H332 CONECT C34 4 C26 H341 H343 H342 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 H362 H361 H363 CONECT C37 4 O6 H373 H371 H372 CONECT N1 3 C2 C15 H11 CONECT O01 2 C3 C01 CONECT C01 3 O01 C02 C03 CONECT C02 3 C01 N3 C06 CONECT N3 2 C4 C02 CONECT O1 1 C1 CONECT O2 2 C8 H21 CONECT O3 2 C6 C12 CONECT O4 1 C11 CONECT O5 2 C12 C29 CONECT O6 2 C27 C37 CONECT O7 2 C25 C35 CONECT O8 1 C35 CONECT O9 2 C23 H91 CONECT O10 2 C21 H101 CONECT O11 1 C15 CONECT C03 3 C01 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C02 C05 O CONECT O 2 C06 C07 CONECT C07 4 O C08 H072 H071 CONECT C08 4 C07 N H081 H082 CONECT N 3 C08 C09 C39 CONECT C09 4 N C38 H092 H091 CONECT C38 4 C09 H382 H383 H381 CONECT C39 4 N C H391 H392 CONECT C 4 C39 HC2 HC1 HC3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H143 1 C14 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H301 1 C30 CONECT H313 1 C31 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H323 1 C32 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H333 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H343 1 C34 CONECT H342 1 C34 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H363 1 C36 CONECT H373 1 C37 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H11 1 N1 CONECT H21 1 O2 CONECT H91 1 O9 CONECT H101 1 O10 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H072 1 C07 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H092 1 C09 CONECT H091 1 C09 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HC2 1 C CONECT HC1 1 C CONECT HC3 1 C END HET 1RL 126 HETNAM 1RL Benzoxazinorifamycin-2b FORMUL 1RL C49 H61 N3 O13 RESIDUE 1RM 145 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 O01 CONECT C4 3 C3 C10 N3 CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 O2 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 C13 O3 O5 CONECT C13 4 C12 H01 H02 H03 CONECT C14 4 C7 H06 H04 H05 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 H07 CONECT C18 3 C17 C19 H08 CONECT C19 3 C18 C20 H09 CONECT C20 4 C19 C21 C31 H10 CONECT C21 4 C20 C22 O10 H11 CONECT C22 4 C21 C23 C32 H12 CONECT C23 4 C22 C24 O9 H13 CONECT C24 4 C23 C25 C33 H14 CONECT C25 4 C24 C26 O7 H15 CONECT C26 4 C25 C27 C34 H16 CONECT C27 4 C26 C28 O6 H17 CONECT C28 3 C27 C29 H18 CONECT C29 3 C28 O5 H19 CONECT C30 4 C16 H20 H22 H21 CONECT C31 4 C20 H23 H24 H25 CONECT C32 4 C22 H28 H27 H26 CONECT C33 4 C24 H29 H30 H31 CONECT C34 4 C26 H34 H32 H33 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 H36 H35 H37 CONECT C37 4 O6 H40 H39 H38 CONECT N1 3 C2 C15 H41 CONECT O01 2 C3 C01 CONECT C01 3 O01 C02 C03 CONECT C02 3 C01 N3 C06 CONECT N3 2 C4 C02 CONECT O1 1 C1 CONECT O2 2 C8 H42 CONECT O3 2 C6 C12 CONECT O4 1 C11 CONECT O5 2 C12 C29 CONECT O6 2 C27 C37 CONECT O7 2 C25 C35 CONECT O8 1 C35 CONECT O9 2 C23 H43 CONECT O10 2 C21 H44 CONECT O11 1 C15 CONECT C03 3 C01 C04 H45 CONECT C04 3 C03 C05 H46 CONECT C05 3 C04 C06 H64 CONECT C06 3 C02 C05 O CONECT O 2 C06 C07 CONECT C07 4 O C08 H53 H54 CONECT C08 4 C07 C09 H48 H47 CONECT C09 4 C08 C38 H50 H49 CONECT C38 4 C09 N02 H52 H51 CONECT N01 3 C39 C41 C44 CONECT C39 4 N01 C40 H3 H56 CONECT C40 4 C39 N H57 H55 CONECT C41 4 N01 C42 H59 H58 CONECT C42 4 C41 N02 H61 H60 CONECT N02 3 C38 C42 C43 CONECT C43 4 N02 C44 H63 H62 CONECT C44 4 N01 C43 H2 H1 CONECT N03 2 C45 C CONECT C45 3 N03 C46 H65 CONECT C46 3 C45 N H66 CONECT N 3 C40 C46 C CONECT C 3 N03 N H CONECT H01 1 C13 CONECT H02 1 C13 CONECT H03 1 C13 CONECT H06 1 C14 CONECT H04 1 C14 CONECT H05 1 C14 CONECT H07 1 C17 CONECT H08 1 C18 CONECT H09 1 C19 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C30 CONECT H22 1 C30 CONECT H21 1 C30 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H28 1 C32 CONECT H27 1 C32 CONECT H26 1 C32 CONECT H29 1 C33 CONECT H30 1 C33 CONECT H31 1 C33 CONECT H34 1 C34 CONECT H32 1 C34 CONECT H33 1 C34 CONECT H36 1 C36 CONECT H35 1 C36 CONECT H37 1 C36 CONECT H40 1 C37 CONECT H39 1 C37 CONECT H38 1 C37 CONECT H41 1 N1 CONECT H42 1 O2 CONECT H43 1 O9 CONECT H44 1 O10 CONECT H45 1 C03 CONECT H46 1 C04 CONECT H64 1 C05 CONECT H53 1 C07 CONECT H54 1 C07 CONECT H48 1 C08 CONECT H47 1 C08 CONECT H50 1 C09 CONECT H49 1 C09 CONECT H52 1 C38 CONECT H51 1 C38 CONECT H3 1 C39 CONECT H56 1 C39 CONECT H57 1 C40 CONECT H55 1 C40 CONECT H59 1 C41 CONECT H58 1 C41 CONECT H61 1 C42 CONECT H60 1 C42 CONECT H63 1 C43 CONECT H62 1 C43 CONECT H2 1 C44 CONECT H1 1 C44 CONECT H65 1 C45 CONECT H66 1 C46 CONECT H 1 C END HET 1RM 145 HETNAM 1RM Benzoxazinorifamycin-2c FORMUL 1RM C56 H70 N6 O13 RESIDUE 1RN 43 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C4 H16 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C3 CONECT C6 3 N1 C5 H1 CONECT C1' 4 N1 C2' O4' H2 CONECT O2' 2 C2' H3 CONECT C2' 4 C1' O2' C3' H4 CONECT O3' 2 C3' H5 CONECT C3' 4 C2' O3' C4' H6 CONECT C4' 4 C3' O4' C5' H7 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 2 P H10 CONECT OP2 1 P CONECT C3 3 C5 N2 H12 CONECT N2 2 C3 C7 CONECT C7 4 N2 C1 H13 H14 CONECT C1 3 C7 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 H15 CONECT H1 1 C6 CONECT H2 1 C1' CONECT H3 1 O2' CONECT H4 1 C2' CONECT H5 1 O3' CONECT H6 1 C3' CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 OP1 CONECT H12 1 C3 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 O1 CONECT H16 1 N3 CONECT OP3 2 P H18 CONECT H18 1 OP3 END HET 1RN 43 HETNAM 1RN (E)-N-{[4-oxo-1-(5-O-phosphono-beta-D-arabinofuranosyl) HETNAM 2 1RN -2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methylidene} HETNAM 3 1RN glycine FORMUL 1RN C12 H16 N3 O10 P1 S1 RESIDUE 1RO 37 CONECT O1 1 C13 CONECT C13 3 O1 N2 C12 CONECT N2 2 C13 C15 CONECT C15 3 N2 N3 S1 CONECT N3 3 C15 C18 H1 CONECT C18 4 N3 C19 H2 H3 CONECT C19 3 C18 C23 S2 CONECT C23 3 C19 C22 H4 CONECT C22 3 C23 C21 H5 CONECT C21 3 C22 S2 H6 CONECT S2 2 C19 C21 CONECT S1 2 C15 C12 CONECT C12 3 C13 S1 C11 CONECT C11 3 C12 C1 H7 CONECT C1 3 C11 C6 C2 CONECT C6 3 C1 C5 H8 CONECT C5 3 C6 C4 H9 CONECT C4 3 C5 N1 C3 CONECT N1 2 C4 C9 CONECT C9 3 N1 C8 H10 CONECT C8 3 C9 C7 H11 CONECT C7 3 C8 C3 H12 CONECT C3 3 C4 C7 C2 CONECT C2 3 C1 C3 H13 CONECT H1 1 N3 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C23 CONECT H5 1 C22 CONECT H6 1 C21 CONECT H7 1 C11 CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 C9 CONECT H11 1 C8 CONECT H12 1 C7 CONECT H13 1 C2 END HET 1RO 37 HETNAM 1RO (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmeth HETNAM 2 1RO yl)amino]-1,3-thiazol-4(5H)-one FORMUL 1RO C18 H13 N3 O1 S2 RESIDUE 1RP 37 CONECT OAG 2 PAX H1 CONECT PAX 4 OAG OAH OAC O5' CONECT OAH 2 PAX H2 CONECT OAC 1 PAX CONECT O5' 2 PAX C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' O2' C1' H8 CONECT O2' 2 C2' H9 CONECT C1' 4 O4' C2' NAW H10 CONECT NAW 3 C1' CAQ CAJ CONECT CAQ 3 NAW OAD CAR CONECT OAD 1 CAQ CONECT CAJ 3 NAW CAP H11 CONECT CAP 3 CAJ FAI NAL CONECT FAI 1 CAP CONECT NAL 2 CAP CAR CONECT CAR 3 CAQ NAL CAO CONECT CAO 3 CAR OAB NAA CONECT OAB 1 CAO CONECT NAA 3 CAO H14 H15 CONECT H1 1 OAG CONECT H2 1 OAH CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C1' CONECT H11 1 CAJ CONECT H14 1 NAA CONECT H15 1 NAA END HET 1RP 37 HETNAM 1RP 6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3 HETNAM 2 1RP ,4-dihydropyrazine-2-carboxamide FORMUL 1RP C10 H13 F1 N3 O9 P1 RESIDUE 1RQ 66 CONECT C4 3 C5 N3 NBL CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 N1 H2 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAQ 4 CAR CBJ H3 H4 CONECT CAR 4 CAQ CBJ H5 H6 CONECT CBJ 4 CAQ CAR CAY H7 CONECT CAY 3 CBJ OAA NBK CONECT OAA 1 CAY CONECT NBK 3 CAY CAT CAS CONECT CAT 4 NBK CBI H8 H9 CONECT CAS 4 NBK CAO H10 H11 CONECT CAO 4 CAS CAP H12 H13 CONECT CAP 4 CAO CBI H14 H15 CONECT CBI 4 CAT CAP NAX H16 CONECT NAX 3 CBI C2 H17 CONECT C2 3 N1 N3 NAX CONECT NBL 3 C4 CBH CBD CONECT CBH 3 NBL CAN CBG CONECT CAN 3 CBH CAZ H18 CONECT CAZ 3 CAN OAB CAG CONECT OAB 2 CAZ H19 CONECT CAG 3 CAZ CAL H20 CONECT CAL 3 CAG CBG H21 CONECT CBG 3 CBH CAL NAW CONECT NAW 2 CBG CBD CONECT CBD 3 NBL NAW CBA CONECT CBA 3 CBD CAM CAH CONECT CAM 3 CBA CBF H22 CONECT CBF 3 CAM CAJ CBE CONECT CAJ 3 CBF CAD H23 CONECT CAD 3 CAJ CAC H24 CONECT CAC 3 CAD CAI H25 CONECT CAI 3 CAC CBE H26 CONECT CBE 3 CBF CAI CAK CONECT CAK 3 CBE CAH H27 CONECT CAH 3 CBA CAK H28 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 CAQ CONECT H4 1 CAQ CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 CBJ CONECT H8 1 CAT CONECT H9 1 CAT CONECT H10 1 CAS CONECT H11 1 CAS CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 CBI CONECT H17 1 NAX CONECT H18 1 CAN CONECT H19 1 OAB CONECT H20 1 CAG CONECT H21 1 CAL CONECT H22 1 CAM CONECT H23 1 CAJ CONECT H24 1 CAD CONECT H25 1 CAC CONECT H26 1 CAI CONECT H27 1 CAK CONECT H28 1 CAH END HET 1RQ 66 HETNAM 1RQ cyclopropyl[(3R)-3-({4-[6-hydroxy-2-(naphthalen-2-yl)-1 HETNAM 2 1RQ H-benzimidazol-1-yl]pyrimidin-2-yl}amino)piperidin-1-yl HETNAM 3 1RQ ]methanone FORMUL 1RQ C30 H28 N6 O2 RESIDUE 1RR 97 CONECT C24 3 N30 O31 N21 CONECT N30 3 C24 C35 H27 CONECT O31 1 C24 CONECT C35 4 N30 C40 C41 C42 CONECT C40 4 C35 H31 H32 H33 CONECT C41 4 C35 H34 H35 H36 CONECT C42 4 C35 H37 H38 H39 CONECT N21 3 C24 C18 H19 CONECT C18 4 N21 C22 C16 H18 CONECT C22 4 C18 C25 C26 C27 CONECT C25 4 C22 H20 H21 H22 CONECT C26 4 C22 H7 H8 H9 CONECT C27 4 C22 H23 H24 H25 CONECT C16 3 C18 O19 N13 CONECT O19 1 C16 CONECT C7 3 C11 O12 N4 CONECT C15 4 C17 N13 H4 H5 CONECT C17 4 C15 C14 O20 H6 CONECT C28 3 C23 C32 C33 CONECT C11 4 C7 N13 C14 H15 CONECT O12 1 C7 CONECT N13 3 C16 C15 C11 CONECT C14 4 C17 C11 H16 H17 CONECT O20 2 C17 C23 CONECT C23 3 C28 O20 C29 CONECT C29 3 C23 C34 H26 CONECT C32 3 C28 N36 C37 CONECT C33 3 C28 C38 H28 CONECT C34 3 C29 N36 C39 CONECT N36 2 C32 C34 CONECT C37 3 C32 C43 H29 CONECT C38 3 C33 C43 H30 CONECT C39 3 C34 C44 C45 CONECT C43 3 C37 C38 O46 CONECT C44 3 C39 C47 H40 CONECT C45 3 C39 C48 H41 CONECT O46 2 C43 C49 CONECT C47 3 C44 C50 H42 CONECT C48 3 C45 C50 H43 CONECT C49 4 O46 H44 H45 H46 CONECT C50 3 C47 C48 H47 CONECT N4 3 C7 C1 H13 CONECT C1 4 N4 C2 C3 C5 CONECT C2 4 C1 C3 C6 H10 CONECT C3 4 C1 C2 H11 H12 CONECT C6 3 C2 C10 H1 CONECT C10 3 C6 H2 H3 CONECT C5 3 C1 O8 O9 CONECT O8 1 C5 CONECT O9 2 C5 H14 CONECT H27 1 N30 CONECT H31 1 C40 CONECT H32 1 C40 CONECT H33 1 C40 CONECT H34 1 C41 CONECT H35 1 C41 CONECT H36 1 C41 CONECT H37 1 C42 CONECT H38 1 C42 CONECT H39 1 C42 CONECT H19 1 N21 CONECT H18 1 C18 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H7 1 C26 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H15 1 C11 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H26 1 C29 CONECT H28 1 C33 CONECT H29 1 C37 CONECT H30 1 C38 CONECT H40 1 C44 CONECT H41 1 C45 CONECT H42 1 C47 CONECT H43 1 C48 CONECT H44 1 C49 CONECT H45 1 C49 CONECT H46 1 C49 CONECT H47 1 C50 CONECT H13 1 N4 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H1 1 C6 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H14 1 O9 END HET 1RR 97 HETNAM 1RR N-(tert-butylcarbamoyl)-3-methyl-L-valyl-(4R)-N-[(1R,2S HETNAM 2 1RR )-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-pheny HETNAM 3 1RR lquinolin-4-yl)oxy]-L-prolinamide FORMUL 1RR C38 H47 N5 O7 RESIDUE 1RS 33 CONECT C2 3 N3 N10 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 N6 H2 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 N19 CONECT C8 3 C7 C9 C17 CONECT C9 3 C4 C8 N10 CONECT N10 3 C2 C9 C11 CONECT C11 4 N10 C12 C16 H4 CONECT C12 4 C11 C13 H5 H6 CONECT C13 4 C12 N14 H7 H8 CONECT N14 3 C13 C15 H9 CONECT C15 4 N14 C16 H11 H12 CONECT C16 4 C11 C15 H13 H14 CONECT C17 3 C8 C18 H15 CONECT C18 3 C17 N19 H16 CONECT N19 3 C7 C18 H3 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 N14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H3 1 N19 END HET 1RS 33 HETNAM 1RS 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3 HETNAM 2 1RS -b]pyridine FORMUL 1RS C13 H15 N5 RESIDUE 1RT 16 CONECT N1 3 C2 C6 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H1 H2 CONECT C5 3 C4 C6 C21 CONECT C6 3 N1 C5 H4 CONECT C21 3 C5 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 H5 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H4 1 C6 CONECT H5 1 O23 CONECT H6 1 N1 END HET 1RT 16 HETNAM 1RT 4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid FORMUL 1RT C5 H5 N3 O3 RESIDUE 1RU 55 CONECT F12 1 C5 CONECT C5 3 F12 C6 C3 CONECT C6 3 C5 C4 H1 CONECT C4 3 C6 C2 H2 CONECT C2 3 C4 CL2 C1 CONECT CL2 1 C2 CONECT C3 3 C5 CL1 C1 CONECT CL1 1 C3 CONECT C1 3 C2 C3 C7 CONECT C7 4 C1 C8 O9 H3 CONECT C8 4 C7 H4 H5 H6 CONECT O9 2 C7 C13 CONECT C13 3 O9 C18 C14 CONECT C18 3 C13 O19 C17 CONECT O19 2 C18 C20 CONECT C20 3 O19 C21 H7 CONECT C21 3 C20 C17 C23 CONECT C17 3 C18 C21 C16 CONECT C16 3 C17 N15 H8 CONECT N15 2 C16 C14 CONECT C14 3 C13 N15 N22 CONECT N22 3 C14 H9 H10 CONECT C23 3 C21 C27 C24 CONECT C27 3 C23 N26 H11 CONECT N26 3 C27 N25 C28 CONECT N25 2 N26 C24 CONECT C24 3 C23 N25 H12 CONECT C28 4 N26 C33 C29 H13 CONECT C33 4 C28 C32 H14 H15 CONECT C32 4 C33 N31 H16 H17 CONECT N31 3 C32 C30 H18 CONECT C30 4 N31 C29 H20 H21 CONECT C29 4 C28 C30 H22 H23 CONECT H1 1 C6 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C20 CONECT H8 1 C16 CONECT H9 1 N22 CONECT H10 1 N22 CONECT H11 1 C27 CONECT H12 1 C24 CONECT H13 1 C28 CONECT H14 1 C33 CONECT H15 1 C33 CONECT H16 1 C32 CONECT H17 1 C32 CONECT H18 1 N31 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C29 CONECT H23 1 C29 END HET 1RU 55 HETNAM 1RU 7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(pi HETNAM 2 1RU peridin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amin HETNAM 3 1RU e FORMUL 1RU C23 H22 Cl2 F1 N5 O2 RESIDUE 1RV 27 CONECT N01 3 C01 H1 H2 CONECT C01 3 N01 O01 C02 CONECT O01 1 C01 CONECT C02 3 C01 C05 C03 CONECT C05 3 C02 N02 S02 CONECT N02 3 C05 C06 H3 CONECT C06 3 N02 O02 C07 CONECT O02 1 C06 CONECT C07 4 C06 S01 H4 H5 CONECT S01 2 C07 C08 CONECT C08 3 S01 N03 N05 CONECT N03 3 C08 N04 H6 CONECT N04 2 N03 C09 CONECT C09 3 N04 N05 H7 CONECT N05 2 C08 C09 CONECT S02 2 C05 C04 CONECT C04 3 S02 C03 H8 CONECT C03 3 C02 C04 H9 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H3 1 N02 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 N03 CONECT H7 1 C09 CONECT H8 1 C04 CONECT H9 1 C03 END HET 1RV 27 HETNAM 1RV 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophe HETNAM 2 1RV ne-3-carboxamide FORMUL 1RV C9 H9 N5 O2 S2 RESIDUE 1RY 41 CONECT OAC 2 PAZ H1 CONECT PAZ 4 OAC OAF OAG OAQ CONECT OAF 2 PAZ H2 CONECT OAG 1 PAZ CONECT OAQ 2 PAZ PBB CONECT PBB 4 OAQ OAI OAE OAR CONECT OAI 2 PBB H3 CONECT OAE 1 PBB CONECT OAR 2 PBB PBA CONECT PBA 4 OAR OAH OAD OAO CONECT OAH 1 PBA CONECT OAD 2 PBA H4 CONECT OAO 2 PBA CAL CONECT CAL 4 OAO CAW H5 H6 CONECT CAW 4 CAL OAP SAS H7 CONECT OAP 2 CAW CAX CONECT SAS 2 CAW CAM CONECT CAM 4 SAS CAX H8 H9 CONECT CAX 4 OAP CAM NAY H10 CONECT NAY 3 CAX CAK CAV CONECT CAK 3 NAY CAU H11 CONECT CAU 3 CAK FAJ CAT CONECT FAJ 1 CAU CONECT CAV 3 NAY OAB NAN CONECT OAB 1 CAV CONECT NAN 2 CAV CAT CONECT CAT 3 CAU NAN NAA CONECT NAA 3 CAT H12 H13 CONECT H1 1 OAC CONECT H2 1 OAF CONECT H3 1 OAI CONECT H4 1 OAD CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAW CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAX CONECT H11 1 CAK CONECT H12 1 NAA CONECT H13 1 NAA END HET 1RY 41 HETNAM 1RY [[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrim HETNAM 2 1RY idin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phospho HETNAM 3 1RY ryl] phosphono hydrogen phosphate FORMUL 1RY C8 H13 F1 N3 O12 P3 S1 RESIDUE 1RZ 41 CONECT O3G 2 PG H1 CONECT PG 4 O3G O1G O3B O2C CONECT O1G 1 PG CONECT PB 4 O2B O1B O3A O3B CONECT O2B 1 PB CONECT O1B 2 PB H2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H4 H5 CONECT C4' 4 C5' O4' S3' H6 CONECT O4' 2 C4' C1' CONECT S3' 2 C4' C2' CONECT C2' 4 S3' C1' H7 H8 CONECT C1' 4 O4' C2' N1 H9 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H10 H11 CONECT C5 3 C4 C6 H12 CONECT C6 3 N1 C5 H13 CONECT O3B 2 PG PB CONECT O2C 2 PG H14 CONECT H1 1 O3G CONECT H2 1 O1B CONECT H3 1 O2A CONECT H4 1 C5' CONECT H5 1 C5' CONECT H6 1 C4' CONECT H7 1 C2' CONECT H8 1 C2' CONECT H9 1 C1' CONECT H10 1 N4 CONECT H11 1 N4 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 O2C END HET 1RZ 41 HETNAM 1RZ [[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1 HETNAM 2 1RZ ,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phospho HETNAM 3 1RZ no hydrogen phosphate FORMUL 1RZ C8 H14 N3 O12 P3 S1 RESIDUE 1S0 44 CONECT OAE 2 CAT H1 CONECT OAG 2 PAA PAB CONECT OAH 1 CAZ CONECT OAJ 2 PAA H2 CONECT OAK 2 PAB PAC CONECT OAL 2 PAB H3 CONECT OAO 1 PAC CONECT OAI 1 PAA CONECT PAA 4 OAG OAJ OAI OAF CONECT PAB 4 OAG OAK OAL OAM CONECT OAM 1 PAB CONECT PAC 4 OAK OAO OAP OAN CONECT OAP 2 PAC H4 CONECT OAN 2 PAC H5 CONECT OAF 2 PAA CAX CONECT CAX 4 OAF CAU H6 H7 CONECT CAU 4 CAX CAT OAD H8 CONECT CAT 4 OAE CAU CAV H9 CONECT CAV 4 CAT CAW H10 H11 CONECT CAW 4 CAV OAD NAQ H12 CONECT OAD 2 CAU CAW CONECT NAQ 3 CAW CAY CAZ CONECT CAY 3 NAQ CBA H13 CONECT CBA 3 CAY CBB H14 CONECT CBB 3 CBA NAS NAR CONECT NAS 3 CBB H15 H16 CONECT NAR 2 CBB CAZ CONECT CAZ 3 OAH NAQ NAR CONECT H1 1 OAE CONECT H2 1 OAJ CONECT H3 1 OAL CONECT H4 1 OAP CONECT H5 1 OAN CONECT H6 1 CAX CONECT H7 1 CAX CONECT H8 1 CAU CONECT H9 1 CAT CONECT H10 1 CAV CONECT H11 1 CAV CONECT H12 1 CAW CONECT H13 1 CAY CONECT H14 1 CBA CONECT H15 1 NAS CONECT H16 1 NAS END HET 1S0 44 HETNAM 1S0 4-amino-1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosph HETNAM 2 1S0 onooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentof HETNAM 3 1S0 uranosyl}pyrimidin-2(1H)-one FORMUL 1S0 C9 H16 N3 O13 P3 RESIDUE 1S1 38 CONECT C3 3 N1 N5 N2 CONECT C4 3 N6 N2 N8 CONECT C7 3 N13 N5 N6 CONECT N10 2 C12 C9 CONECT C12 3 N10 N11 H1 CONECT N13 3 C7 C14 H2 CONECT C15 4 C16 C18 C20 N1 CONECT C16 4 C15 C17 H3 H4 CONECT C17 4 C16 H5 H6 H7 CONECT C18 4 C15 C19 H8 H9 CONECT C19 4 C18 H10 H11 H12 CONECT N21 1 C20 CONECT C20 2 C15 N21 CONECT N1 3 C3 C15 H13 CONECT N5 2 C3 C7 CONECT C14 4 N13 H14 H15 H16 CONECT N6 2 C4 C7 CONECT N2 2 C3 C4 CONECT N8 3 C4 N11 C9 CONECT N11 2 C12 N8 CONECT C9 3 N10 N8 H17 CONECT H1 1 C12 CONECT H2 1 N13 CONECT H3 1 C16 CONECT H4 1 C16 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 N1 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C9 END HET 1S1 38 HETNAM 1S1 2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1 HETNAM 2 1S1 ,3,5-triazin-2-yl]amino}butanenitrile FORMUL 1S1 C12 H17 N9 RESIDUE 1S3 26 CONECT C1 4 O1 O5 C2 H1 CONECT O1 2 C1 P CONECT P 4 O1 O2P O3P O2 CONECT O2P 2 P H2 CONECT O3P 1 P CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H3 CONECT C6 4 C5 O6 H4 H5 CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H7 CONECT O4 2 C4 H8 CONECT C3 4 C4 O3 C2 H9 CONECT O3 2 C3 H10 CONECT C2 4 C1 C3 O2 H11 CONECT O2 2 P C2 CONECT H1 1 C1 CONECT H2 1 O2P CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 O6 CONECT H7 1 C4 CONECT H8 1 O4 CONECT H9 1 C3 CONECT H10 1 O3 CONECT H11 1 C2 END HET 1S3 26 HETSYN 1S3 Glucose1,2cyclic phosphate HETNAM 1S3 (2R,3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)tetrahydro-3aH-[ HETNAM 2 1S3 1,3,2]dioxaphospholo[4,5-b]pyran-2,6,7-triol 2-oxide FORMUL 1S3 C6 H11 O8 P1 RESIDUE 1S5 49 CONECT OAA 1 CAB CONECT CAB 3 OAA CAC CAH CONECT CAC 3 CAB OAD CAI CONECT OAD 2 CAC CAE CONECT CAE 3 OAD CAF CAJ CONECT CAF 3 CAE CAG CAK CONECT CAG 4 CAF HAG HAGA HAGB CONECT CAH 3 CAB CAL HAH CONECT CAI 3 CAC NAM HAI CONECT CAJ 3 CAE CAN HAJ CONECT CAK 3 CAF CAO HAK CONECT CAL 3 CAH NAM CAQ CONECT NAM 3 CAI CAL CAR CONECT CAN 3 CAJ CAO HAN CONECT CAO 3 CAK CAN NAP CONECT NAP 3 CAO HNAP HNAA CONECT CAQ 4 CAL CAS HAQ HAQA CONECT CAR 4 NAM HAR HARA HARB CONECT CAS 4 CAQ CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV HAW HAWA HAWB CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HNAP 1 NAP CONECT HNAA 1 NAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAWB 1 CAW END HET 1S5 49 HETNAM 1S5 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylp HETNAM 2 1S5 yridinium FORMUL 1S5 C19 H26 N2 O2 RESIDUE 1S6 49 CONECT C 3 CA OXT H1 CONECT N 3 CA CAU H2 CONECT CA 4 C N CB H3 CONECT CB 4 CA NAP SAR H4 CONECT CAA 4 CAV H5 H6 H7 CONECT CAB 4 CBC H8 H9 H10 CONECT CAC 4 CBC H11 H12 H13 CONECT OAE 1 CAT CONECT OAF 1 CAU CONECT OAH 2 CAT H14 CONECT CAI 3 CAJ CAK H15 CONECT CAJ 3 CAI CAL H16 CONECT CAK 3 CAI CAM H17 CONECT CAL 3 CAJ CAW H18 CONECT CAM 3 CAK CAW H19 CONECT NAN 2 OAQ CAX CONECT NAP 3 CB CBB H20 CONECT OAQ 2 NAN CAV CONECT SAR 2 CB CBC CONECT CAT 3 OAE OAH CBB CONECT CAU 3 N OAF CAY CONECT CAV 3 CAA OAQ CAY CONECT CAW 3 CAL CAM CAX CONECT CAX 3 NAN CAW CAY CONECT CAY 3 CAU CAV CAX CONECT CBB 4 NAP CAT CBC H22 CONECT CBC 4 CAB CAC SAR CBB CONECT OXT 1 C CONECT H1 1 C CONECT H2 1 N CONECT H3 1 CA CONECT H4 1 CB CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 OAH CONECT H15 1 CAI CONECT H16 1 CAJ CONECT H17 1 CAK CONECT H18 1 CAL CONECT H19 1 CAM CONECT H20 1 NAP CONECT H22 1 CBB END HET 1S6 49 HETSYN 1S6 Oxacillin, bound form HETNAM 1S6 (2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2 HETNAM 2 1S6 -oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidi HETNAM 3 1S6 ne-4-carboxylic acid FORMUL 1S6 C19 H21 N3 O5 S1 RESIDUE 1S7 40 CONECT C 4 O H HA HB CONECT N 3 C1 C2 HN CONECT O 2 C C1 CONECT S 2 C4 C7 CONECT C1 4 N O C8 C14 CONECT O1 1 C2 CONECT S1 2 C8 C9 CONECT C2 3 N O1 C3 CONECT N2 2 C8 C13 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 S C3 C5 CONECT O4 1 C14 CONECT C5 3 C4 C6 H5 CONECT O5 1 C15 CONECT C6 3 C5 C7 H6 CONECT O6 2 C15 HO6 CONECT C7 3 S C6 H7 CONECT C8 4 C1 S1 N2 H8 CONECT C9 4 S1 C10 H9 H9A CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 H11 H11A CONECT C13 3 N2 C10 C15 CONECT C14 3 C1 O4 H14 CONECT C15 3 O5 O6 C13 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 END HET 1S7 40 HETSYN 1S7 Cefoxitin, bound form HETNAM 1S7 (2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)am HETNAM 2 1S7 ino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4- HETNAM 3 1S7 carboxylic acid FORMUL 1S7 C15 H16 N2 O5 S2 RESIDUE 1S8 60 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C5 C7 N10 CONECT C7 3 C6 C8 H5 CONECT C8 3 C3 C7 O9 CONECT O9 2 C8 H6 CONECT N10 2 C6 C11 CONECT C11 3 N10 N12 C30 CONECT N12 2 C11 C13 CONECT C13 3 C5 N12 N14 CONECT N14 3 C13 C15 H7 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 N21 CONECT C19 3 C18 C20 H10 CONECT C20 3 C15 C19 H11 CONECT N21 3 C18 C22 H12 CONECT C22 3 N21 O23 C24 CONECT O23 1 C22 CONECT C24 3 C22 C25 C29 CONECT C25 3 C24 C26 H13 CONECT C26 3 C25 C27 H14 CONECT C27 3 C26 C28 H15 CONECT C28 3 C27 C29 H16 CONECT C29 3 C24 C28 H17 CONECT C30 4 C11 C31 H18 H19 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H20 CONECT C33 3 C32 C34 H21 CONECT C34 3 C33 C35 H22 CONECT C35 3 C34 C36 H23 CONECT C36 3 C31 C35 H24 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C7 CONECT H6 1 O9 CONECT H7 1 N14 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 N21 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C30 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C34 CONECT H23 1 C35 CONECT H24 1 C36 END HET 1S8 60 HETNAM 1S8 N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amin HETNAM 2 1S8 o]phenyl}benzamide FORMUL 1S8 C29 H24 N4 O3 RESIDUE 1S9 53 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C17 CONECT C6 3 C5 C7 N14 CONECT C7 3 C6 C8 H5 CONECT C8 3 C3 C7 O9 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 H6 H7 CONECT C11 3 C10 O12 O13 CONECT O12 2 C11 H8 CONECT O13 1 C11 CONECT N14 2 C6 C15 CONECT C15 3 N14 N16 H9 CONECT N16 2 C15 C17 CONECT C17 3 C5 N16 N18 CONECT N18 3 C17 C19 H10 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H11 CONECT C21 3 C20 C22 H12 CONECT C22 3 C21 C23 N25 CONECT C23 3 C22 C24 H13 CONECT C24 3 C19 C23 H14 CONECT N25 3 C22 C26 H15 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 3 C26 C29 C33 CONECT C29 3 C28 C30 H16 CONECT C30 3 C29 C31 H17 CONECT C31 3 C30 C32 H18 CONECT C32 3 C31 C33 H19 CONECT C33 3 C28 C32 H20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C7 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 O12 CONECT H9 1 C15 CONECT H10 1 N18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 N25 CONECT H16 1 C29 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 C32 CONECT H20 1 C33 END HET 1S9 53 HETNAM 1S9 [(4-{[4-(benzoylamino)phenyl]amino}-6-methoxyquinazolin HETNAM 2 1S9 -7-yl)oxy]acetic acid FORMUL 1S9 C24 H20 N4 O5 RESIDUE 1SA 14 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT N2 2 N3 C1 CONECT N3 2 N2 C2 CONECT S2 2 C1 C2 CONECT C1 3 S1 N2 S2 CONECT C2 3 N3 S2 N4 CONECT N4 3 C2 HN41 HN42 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 1SA 14 HETNAM 1SA 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL 1SA C2 H4 N4 O2 S2 RESIDUE 1SB 37 CONECT C1 3 C2 C6 C11 CONECT N1 3 N2 C3 HN1 CONECT O1 1 C3 CONECT C2 4 C1 C3 H2 H2A CONECT N2 2 N1 C4 CONECT O2 2 C9 C10 CONECT C3 3 N1 O1 C2 CONECT O3 2 C14 HO3 CONECT C4 3 N2 C5 H4 CONECT C5 3 C4 C12 C16 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 O2 C8 C11 CONECT C10 4 O2 H10 H10A H10B CONECT C11 3 C1 C9 H11 CONECT C12 3 C5 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 O3 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C5 C15 H16 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET 1SB 37 HETNAM 1SB N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphen HETNAM 2 1SB yl)acetohydrazide FORMUL 1SB C16 H16 N2 O3 RESIDUE 1SC 35 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O5' S CONECT O1P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT S 2 P HS CONECT HO3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HS 1 S END HET 1SC 35 HETNAM 1SC 5'-O-THIOPHOSPHONOCYTIDINE FORMUL 1SC C9 H14 N3 O7 P1 S1 RESIDUE 1SD 28 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 SAI H1 CONECT SAI 4 C1 OAM OAE NAJ CONECT OAM 1 SAI CONECT OAE 1 SAI CONECT NAJ 3 SAI HNAJ HNAA CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ END HET 1SD 28 HETSYN 1SD (1S)-D-Galactopyranosylsulfonamide HETNAM 1SD (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan HETNAM 2 1SD e-2-sulfonamide FORMUL 1SD C6 H13 N1 O7 S1 RESIDUE 1SE 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 H5 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 N16 CONECT C14 3 C13 C15 H8 CONECT C15 3 C10 C14 H9 CONECT N16 3 C13 C17 H10 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 3 C17 C20 C24 CONECT C20 3 C19 C21 H11 CONECT C21 3 C20 C22 H12 CONECT C22 3 C21 C23 O28 CONECT C23 3 C22 C24 N25 CONECT C24 3 C19 C23 H13 CONECT N25 3 C23 O26 O27 CONECT O26 1 N25 CONECT O27 1 N25 CONECT O28 2 C22 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 N9 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 N16 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C24 CONECT H14 1 O28 END HET 1SE 42 HETNAM 1SE N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2 HETNAM 2 1SE -carboxamide FORMUL 1SE C19 H14 N4 O5 RESIDUE 1SF 26 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C1 C5 H4 CONECT N7 3 C5 O8 O9 CONECT O8 1 N7 CONECT O9 1 N7 CONECT N10 3 C3 C11 C16 CONECT C11 4 N10 C12 H5 H6 CONECT C12 4 C11 C13 H7 H8 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H9 CONECT C16 3 N10 N15 O17 CONECT O17 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 N15 END HET 1SF 26 HETNAM 1SF 1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione FORMUL 1SF C10 H9 N3 O4 RESIDUE 1SG 53 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C27 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H6 CONECT C9 3 C7 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H7 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H8 CONECT C14 3 C13 C15 H9 CONECT C15 3 C14 C16 N18 CONECT C16 3 C15 C17 H10 CONECT C17 3 C12 C16 H11 CONECT N18 3 C15 C19 H12 CONECT C19 3 N18 O20 C21 CONECT O20 1 C19 CONECT C21 3 C19 C22 N26 CONECT C22 3 C21 C23 H13 CONECT C23 3 C22 C24 H14 CONECT C24 3 C23 C25 H15 CONECT C25 3 C24 N26 H16 CONECT N26 2 C21 C25 CONECT C27 3 C5 C28 C33 CONECT C28 3 C27 N29 H17 CONECT N29 3 C28 C30 H18 CONECT C30 3 N29 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C33 H19 CONECT C33 3 C27 N32 O34 CONECT O34 1 C33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C8 CONECT H7 1 N11 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 N18 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C28 CONECT H18 1 N29 CONECT H19 1 N32 END HET 1SG 53 HETNAM 1SG N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5 HETNAM 2 1SG -methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide FORMUL 1SG C24 H19 N5 O5 RESIDUE 1SH 19 CONECT O4 2 P1 H1 CONECT P1 4 O4 O1 O3 O2 CONECT O1 1 P1 CONECT O3 2 P1 H2 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 H3 H4 CONECT C2 4 C1 N1 H5 H6 CONECT N1 3 C2 C3 H7 CONECT C3 4 N1 H9 H10 H11 CONECT H1 1 O4 CONECT H2 1 O3 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 N1 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C3 END HET 1SH 19 HETNAM 1SH 2-(methylamino)ethyl dihydrogen phosphate FORMUL 1SH C3 H10 N1 O4 P1 RESIDUE 1SJ 49 CONECT CAA 4 CAJ H1 H2 H3 CONECT CAJ 4 CAA CAT H4 H5 CONECT CAT 4 CAJ CAK OAO H6 CONECT CAK 4 CAT CAB H7 H8 CONECT CAB 4 CAK H9 H10 H11 CONECT OAO 2 CAT CAV CONECT CAV 4 OAO CAL CAW H12 CONECT CAL 4 CAV CAS H13 H14 CONECT CAS 3 CAL CAR CAI CONECT CAR 3 CAS OAH OAG CONECT OAH 2 CAR H16 CONECT OAG 1 CAR CONECT CAI 3 CAS CAU H17 CONECT CAU 4 CAI NAM CAW H19 CONECT NAM 3 CAU CAQ H20 CONECT CAQ 3 NAM NAE NAD CONECT NAE 2 CAQ H21 CONECT NAD 3 CAQ H22 H23 CONECT CAW 4 CAV CAU NAN H24 CONECT NAN 3 CAW CAP H25 CONECT CAP 3 NAN OAF CAC CONECT OAF 1 CAP CONECT CAC 4 CAP H26 H27 H28 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CAT CONECT H7 1 CAK CONECT H8 1 CAK CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAV CONECT H13 1 CAL CONECT H14 1 CAL CONECT H16 1 OAH CONECT H17 1 CAI CONECT H19 1 CAU CONECT H20 1 NAM CONECT H21 1 NAE CONECT H22 1 NAD CONECT H23 1 NAD CONECT H24 1 CAW CONECT H25 1 NAN CONECT H26 1 CAC CONECT H27 1 CAC CONECT H28 1 CAC END HET 1SJ 49 HETNAM 1SJ (3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan- HETNAM 2 1SJ 3-yloxy)cyclohex-1-ene-1-carboxylic acid FORMUL 1SJ C15 H26 N4 O4 RESIDUE 1SL 58 CONECT CAA 4 CAK H1 H2 H3 CONECT CAK 4 CAA CAX H4 H5 CONECT CAX 4 CAK CAL OAS H6 CONECT CAL 4 CAX CAB H7 H8 CONECT CAB 4 CAL H9 H10 H11 CONECT OAS 2 CAX CAZ CONECT CAZ 4 OAS CBA CAO H12 CONECT CBA 4 CAZ NAR CAY H13 CONECT NAR 3 CBA CAT H14 CONECT CAT 3 NAR CAC OAD CONECT CAC 4 CAT H15 H16 H17 CONECT OAD 1 CAT CONECT CAO 4 CAZ CAV H18 H19 CONECT CAV 3 CAO CAU CAH CONECT CAU 3 CAV OAG OAE CONECT OAG 2 CAU H21 CONECT OAE 1 CAU CONECT CAH 3 CAV CAY H22 CONECT CAY 4 CBA CAH NBB H24 CONECT NBB 3 CAY CAI NAQ CONECT CAI 3 NBB CAW H25 CONECT NAQ 2 NBB NAP CONECT NAP 2 NAQ CAW CONECT CAW 3 CAI NAP CAN CONECT CAN 4 CAW CAM H26 H27 CONECT CAM 4 CAN CAJ H28 H29 CONECT CAJ 4 CAM OAF H30 H31 CONECT OAF 2 CAJ H32 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAX CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAZ CONECT H13 1 CBA CONECT H14 1 NAR CONECT H15 1 CAC CONECT H16 1 CAC CONECT H17 1 CAC CONECT H18 1 CAO CONECT H19 1 CAO CONECT H21 1 OAG CONECT H22 1 CAH CONECT H24 1 CAY CONECT H25 1 CAI CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAM CONECT H29 1 CAM CONECT H30 1 CAJ CONECT H31 1 CAJ CONECT H32 1 OAF END HET 1SL 58 HETNAM 1SL (3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1, HETNAM 2 1SL 2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-ca HETNAM 3 1SL rboxylic acid FORMUL 1SL C19 H30 N4 O5 RESIDUE 1SM 41 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C11 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 H3 CONECT S7 4 C2 N8 O7A O7B CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 N10 O9 CONECT N10 3 C9 C2' H10 CONECT C2' 3 N10 N1' N3' CONECT N1' 2 C2' C6' CONECT C6' 3 N1' C5' C7' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' N3' C8' CONECT N3' 2 C2' C4' CONECT O7A 1 S7 CONECT O7B 1 S7 CONECT O9 1 C9 CONECT C11 3 C1 O12 O11 CONECT O12 2 C11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT O11 1 C11 CONECT C8' 4 C4' H8'1 H8'2 H8'3 CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H5' 1 C5' CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET 1SM 41 HETSYN 1SM SULFOMETURON METHYL HETNAM 1SM METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]CARBONYL HETNAM 2 1SM }AMINO)SULFONYL]BENZOATE FORMUL 1SM C15 H16 N4 O5 S1 RESIDUE 1SN 58 CONECT CAB 4 CAL H1 H2 H3 CONECT CAL 4 CAB CAX H4 H5 CONECT CAX 4 CAL CAM OAR H6 CONECT CAM 4 CAX CAC H7 H8 CONECT CAC 4 CAM H9 H10 H11 CONECT OAR 2 CAX CAZ CONECT CAZ 4 OAR CBA CAN H12 CONECT CBA 4 CAZ NAQ CAY H13 CONECT NAQ 3 CBA CAS H14 CONECT CAS 3 NAQ CAD OAE CONECT CAD 4 CAS H15 H16 H17 CONECT OAE 1 CAS CONECT CAN 4 CAZ CAU H18 H19 CONECT CAU 3 CAN CAT CAI CONECT CAT 3 CAU OAG OAF CONECT OAG 1 CAT CONECT OAF 2 CAT H21 CONECT CAI 3 CAU CAY H22 CONECT CAY 4 CBA CAI NBB H24 CONECT NBB 3 CAY CAJ NAP CONECT CAJ 3 NBB CAV H25 CONECT NAP 2 NBB NAO CONECT NAO 2 NAP CAV CONECT CAV 3 CAJ NAO CAW CONECT CAW 4 CAV CAK OAH H26 CONECT CAK 4 CAW CAA H27 H28 CONECT CAA 4 CAK H29 H30 H31 CONECT OAH 2 CAW H32 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAX CONECT H7 1 CAM CONECT H8 1 CAM CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 CAC CONECT H12 1 CAZ CONECT H13 1 CBA CONECT H14 1 NAQ CONECT H15 1 CAD CONECT H16 1 CAD CONECT H17 1 CAD CONECT H18 1 CAN CONECT H19 1 CAN CONECT H21 1 OAF CONECT H22 1 CAI CONECT H24 1 CAY CONECT H25 1 CAJ CONECT H26 1 CAW CONECT H27 1 CAK CONECT H28 1 CAK CONECT H29 1 CAA CONECT H30 1 CAA CONECT H31 1 CAA CONECT H32 1 OAH END HET 1SN 58 HETNAM 1SN (3S,4R,5R)-4-(acetylamino)-3-{4-[(1R)-1-hydroxypropyl]- HETNAM 2 1SN 1H-1,2,3-triazol-1-yl}-5-(pentan-3-yloxy)cyclohex-1-ene HETNAM 3 1SN -1-carboxylic acid FORMUL 1SN C19 H30 N4 O5 RESIDUE 1SO 58 CONECT CAD 4 CBB H1 H2 H3 CONECT CBB 4 CAD CAE OAI CAV CONECT CAE 4 CBB H4 H5 H6 CONECT OAI 2 CBB H7 CONECT CAV 3 CBB CAK NAO CONECT CAK 3 CAV NBA H8 CONECT NAO 2 CAV NAP CONECT NAP 2 NAO NBA CONECT NBA 3 CAK NAP CAX CONECT CAX 4 NBA CAZ CAJ H9 CONECT CAZ 4 CAX NAQ CAY H10 CONECT NAQ 3 CAZ CAS H11 CONECT CAS 3 NAQ OAF CAC CONECT OAF 1 CAS CONECT CAC 4 CAS H12 H13 H14 CONECT CAJ 3 CAX CAU H15 CONECT CAU 3 CAJ CAT CAN CONECT CAT 3 CAU OAH OAG CONECT OAH 1 CAT CONECT OAG 2 CAT H17 CONECT CAN 4 CAU CAY H18 H16 CONECT CAY 4 CAZ CAN OAR H19 CONECT OAR 2 CAY CAW CONECT CAW 4 OAR CAM CAL H20 CONECT CAM 4 CAW CAB H21 H22 CONECT CAB 4 CAM H23 H24 H25 CONECT CAL 4 CAW CAA H26 H27 CONECT CAA 4 CAL H28 H29 H30 CONECT H1 1 CAD CONECT H2 1 CAD CONECT H3 1 CAD CONECT H4 1 CAE CONECT H5 1 CAE CONECT H6 1 CAE CONECT H7 1 OAI CONECT H8 1 CAK CONECT H9 1 CAX CONECT H10 1 CAZ CONECT H11 1 NAQ CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAJ CONECT H17 1 OAG CONECT H18 1 CAN CONECT H19 1 CAY CONECT H20 1 CAW CONECT H21 1 CAM CONECT H22 1 CAM CONECT H23 1 CAB CONECT H24 1 CAB CONECT H25 1 CAB CONECT H26 1 CAL CONECT H27 1 CAL CONECT H28 1 CAA CONECT H29 1 CAA CONECT H30 1 CAA CONECT H16 1 CAN END HET 1SO 58 HETNAM 1SO (3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)- HETNAM 2 1SO 1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene HETNAM 3 1SO -1-carboxylic acid FORMUL 1SO C19 H30 N4 O5 RESIDUE 1SP 19 CONECT C3 4 C4 C2 H31C H32C CONECT O2 2 C2 H2 CONECT C4 4 C3 C5 H41C H42C CONECT C1 4 O1 C2 H11C H12C CONECT O1 2 C1 H1 CONECT C5 4 C4 H51C H52C H53C CONECT C2 4 C3 O2 C1 HA CONECT H2 1 O2 CONECT HA 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H1 1 O1 END HET 1SP 19 HETNAM 1SP (2S)-pentane-1,2-diol FORMUL 1SP C5 H12 O2 RESIDUE 1SQ 19 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 C11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C6 C10 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 1SQ 19 HETSYN 1SQ 1-AMINO-ISOQUINOLINE HETNAM 1SQ ISOQUINOLIN-1-AMINE FORMUL 1SQ C9 H8 N2 RESIDUE 1SS 41 CONECT C1 4 C2 N1 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 4 C3 C5 C6 C11 CONECT C5 4 C4 C9 N1 H7 CONECT C6 4 C4 C7 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 C12 H12 CONECT C9 4 C5 C8 H13 H14 CONECT C10 4 N1 H15 H16 H17 CONECT C11 4 C4 H18 H19 H20 CONECT C12 3 C8 C13 C14 CONECT C13 4 C12 H21 H22 H23 CONECT C14 3 C12 H24 H25 CONECT N1 4 C1 C5 C10 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 N1 END HET 1SS 41 HETNAM 1SS (1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahyd HETNAM 2 1SS roquinolinium FORMUL 1SS C14 H26 N1 1+ RESIDUE 1ST 60 CONECT C1 3 C2 C23 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C23 CONECT N6 3 C5 C7 C24 CONECT C7 3 N6 C8 C22 CONECT C8 3 C7 N9 C16 CONECT N9 3 C8 C10 C28 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O36 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 3 C8 C15 C17 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 O30 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C17 C20 C22 CONECT C22 3 C7 C21 C23 CONECT C23 3 C1 C5 C22 CONECT C24 4 N6 C25 O29 C35 CONECT C25 4 C24 C26 O33 H25 CONECT C26 4 C25 C27 N31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 N9 C27 O29 H28 CONECT O29 2 C24 C28 CONECT O30 1 C18 CONECT N31 3 C26 C32 HN31 CONECT C32 4 N31 H321 H322 H323 CONECT O33 2 C25 C34 CONECT C34 4 O33 H341 H342 H343 CONECT C35 4 C24 H351 H352 H353 CONECT O36 2 C13 HO36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT HN31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HO36 1 O36 END HET 1ST 60 HETSYN 1ST 3-HYDROXYSTAUROSPORINE HETNAM 1ST (5S,6R,7R,9R)-12-HYDROXY-6-METHOXY-5-METHYL-7-(METHYLAM HETNAM 2 1ST INO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B,9A,15-TRIAZ HETNAM 3 1ST ADIBENZO[B,H]CYCLONONA[1,2,3,4-JKL]CYCLOPENTA[E]-AS-IND HETNAM 4 1ST ACEN-14-ONE FORMUL 1ST C28 H24 N4 O4 RESIDUE 1SU 57 CONECT C4 3 C13 C2 H1 CONECT C5 3 C6 C14 H2 CONECT C6 3 C5 C17 H3 CONECT C7 3 C8 C16 H4 CONECT C8 3 C7 C18 H5 CONECT C10 3 C15 C16 H6 CONECT C13 3 C4 C9 C27 CONECT C15 3 C10 C18 N30 CONECT C17 3 C6 C11 O34 CONECT C20 3 N29 N31 S39 CONECT C21 3 C25 N31 O32 CONECT C22 3 C26 N30 O33 CONECT C24 4 C23 C25 H7 H8 CONECT C26 4 C22 C12 H9 H10 CONECT C1 2 C11 N28 CONECT C2 3 C4 C3 H11 CONECT C3 3 C2 C12 H12 CONECT C9 3 C13 C12 H13 CONECT C11 3 C17 C1 C19 CONECT C12 3 C26 C3 C9 CONECT C14 3 C5 C19 N29 CONECT C16 3 C7 C10 O34 CONECT C18 3 C8 C15 F35 CONECT C19 3 C11 C14 S39 CONECT C23 4 C24 C25 H14 H15 CONECT C25 4 C21 C24 C23 H16 CONECT C27 4 C13 F36 F37 F38 CONECT N28 1 C1 CONECT N29 2 C20 C14 CONECT N30 3 C15 C22 H17 CONECT N31 3 C20 C21 H18 CONECT O32 1 C21 CONECT O33 1 C22 CONECT O34 2 C17 C16 CONECT F35 1 C18 CONECT F36 1 C27 CONECT F37 1 C27 CONECT F38 1 C27 CONECT S39 2 C20 C19 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C26 CONECT H10 1 C26 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C9 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C25 CONECT H17 1 N30 CONECT H18 1 N31 END HET 1SU 57 HETNAM 1SU N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]a HETNAM 2 1SU cetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropane HETNAM 3 1SU carboxamide FORMUL 1SU C27 H18 F4 N4 O3 S1 RESIDUE 1SV 36 CONECT C2 4 C1 C3 H1 H2 CONECT C1 4 C2 N1 H3 H4 CONECT N1 3 C1 C9 H22 CONECT C9 3 N1 C4 C8 CONECT C4 4 C9 C3 C5 C10 CONECT C3 4 C2 C4 H5 H6 CONECT C8 4 C9 C7 H7 H8 CONECT C7 4 C8 C6 C11 H9 CONECT C6 4 C7 C5 H10 H11 CONECT C5 4 C4 C6 H12 H13 CONECT C10 4 C4 H14 H15 H16 CONECT C11 3 C7 C12 C13 CONECT C12 4 C11 H17 H18 H19 CONECT C13 3 C11 H20 H21 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 N1 END HET 1SV 36 HETNAM 1SV (4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8- HETNAM 2 1SV octahydroquinolinium FORMUL 1SV C13 H22 N1 1+ RESIDUE 1SW 56 CONECT F1 1 C2 CONECT C2 3 F1 C3 C25 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 O6 C24 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 C21 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 N11 C20 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 S19 CONECT N13 3 C12 C14 H5 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 C17 C18 H6 CONECT C17 4 C16 C18 H7 H8 CONECT C18 4 C16 C17 H9 H10 CONECT S19 2 C12 C20 CONECT C20 3 C10 S19 C21 CONECT C21 3 C7 C20 C22 CONECT C22 2 C21 N23 CONECT N23 1 C22 CONECT C24 3 C5 C25 H11 CONECT C25 3 C2 C24 N26 CONECT N26 3 C25 C27 H12 CONECT C27 3 N26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H13 CONECT C30 3 N29 C31 C35 CONECT C31 3 C30 C32 H14 CONECT C32 3 C31 C33 H15 CONECT C33 3 C32 C34 H16 CONECT C34 3 C33 C35 C36 CONECT C35 3 C30 C34 H17 CONECT C36 4 C34 F37 F38 F39 CONECT F37 1 C36 CONECT F38 1 C36 CONECT F39 1 C36 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 N13 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C24 CONECT H12 1 N26 CONECT H13 1 N29 CONECT H14 1 C31 CONECT H15 1 C32 CONECT H16 1 C33 CONECT H17 1 C35 END HET 1SW 56 HETNAM 1SW N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]c HETNAM 2 1SW arbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cycloprop HETNAM 3 1SW anecarboxamide FORMUL 1SW C26 H17 F4 N5 O3 S1 RESIDUE 1SX 39 CONECT C2 4 S1 C5 H1 H2 CONECT C12 3 N8 N11 N13 CONECT C15 3 C17 N13 O16 CONECT C17 3 C15 C18 C25 CONECT C18 3 C17 C20 H3 CONECT C20 3 C18 C22 H4 CONECT C22 3 C20 C23 C27 CONECT C23 3 C22 C25 H5 CONECT C25 3 C17 C23 H6 CONECT C27 4 C22 C28 C32 C36 CONECT C28 4 C27 H7 H8 H9 CONECT S1 2 C2 C9 CONECT C5 4 C2 N8 H10 H11 CONECT N8 3 C12 C5 C9 CONECT C9 3 S1 N8 N10 CONECT N10 2 C9 N11 CONECT N11 2 C12 N10 CONECT N13 3 C12 C15 H12 CONECT O16 1 C15 CONECT C32 4 C27 H13 H14 H15 CONECT C36 4 C27 H16 H17 H18 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C18 CONECT H4 1 C20 CONECT H5 1 C23 CONECT H6 1 C25 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 N13 CONECT H13 1 C32 CONECT H14 1 C32 CONECT H15 1 C32 CONECT H16 1 C36 CONECT H17 1 C36 CONECT H18 1 C36 END HET 1SX 39 HETNAM 1SX 4-tert-butyl-N-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]t HETNAM 2 1SX riazol-3-yl)benzamide FORMUL 1SX C15 H18 N4 O1 S1 RESIDUE 1SY 69 CONECT C2 3 N1 N3 H1 CONECT N01 3 C6 H2 H3 CONECT C6 3 N01 N1 C5 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H4 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H5 CONECT C2' 4 C1' O2' C3' H6 CONECT O2' 2 C2' H7 CONECT C3' 4 C2' C4' O28 H8 CONECT C4' 4 C3' C16 O4' H9 CONECT C16 4 C4' O17 H10 H11 CONECT O17 2 C16 P18 CONECT P18 4 O17 O19 O20 O44 CONECT O19 2 P18 H12 CONECT O20 2 P18 C21 CONECT C21 4 O20 C22 C32 H13 CONECT C22 4 C21 O23 C24 H14 CONECT O23 2 C22 H15 CONECT C24 4 C22 C25 O31 H16 CONECT C25 4 C24 O26 H17 H18 CONECT O26 2 C25 P27 CONECT P27 4 O26 O28 O29 O30 CONECT O28 2 C3' P27 CONECT O29 1 P27 CONECT O30 2 P27 H19 CONECT O31 2 C24 C32 CONECT C32 4 C21 O31 N33 H20 CONECT N33 3 C32 C34 C36 CONECT C34 3 N33 N35 H21 CONECT N35 2 C34 C37 CONECT C36 3 N33 C37 N42 CONECT C37 3 N35 C36 C38 CONECT C38 3 C37 N39 O43 CONECT N39 2 C38 C40 CONECT C40 3 N39 N41 N42 CONECT N41 3 C40 H22 H23 CONECT N42 3 C36 C40 H24 CONECT O43 1 C38 CONECT O44 1 P18 CONECT O4' 2 C1' C4' CONECT H1 1 C2 CONECT H2 1 N01 CONECT H3 1 N01 CONECT H4 1 C8 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C3' CONECT H9 1 C4' CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 O19 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 O23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 O30 CONECT H20 1 C32 CONECT H21 1 C34 CONECT H22 1 N41 CONECT H23 1 N41 CONECT H24 1 N42 END HET 1SY 69 HETNAM 1SY cGAMP FORMUL 1SY C20 H24 N10 O13 P2 RESIDUE 1SZ 160 CONECT C1 3 N1 C2 H1 CONECT N1 2 C1 C3 CONECT C2 3 C1 N2 H2 CONECT C3 3 N1 N2 C5 CONECT N2 3 C2 C3 C4 CONECT C4 4 N2 H3 H4 H5 CONECT C5 3 C3 O1 N3 CONECT O1 1 C5 CONECT N3 3 C5 C6 H6 CONECT C6 3 N3 C7 C8 CONECT C7 3 C6 C9 H7 CONECT C8 3 C6 N4 H8 CONECT C9 3 C7 N4 C11 CONECT N4 3 C8 C9 C10 CONECT C10 4 N4 H10 H11 H9 CONECT C11 3 C9 O2 N5 CONECT O2 1 C11 CONECT N5 3 C11 C12 H12 CONECT C12 3 N5 N6 C13 CONECT N6 2 C12 C14 CONECT C13 3 C12 N7 H13 CONECT C14 3 N6 N7 C16 CONECT N7 3 C13 C14 C15 CONECT C15 4 N7 H14 H15 H16 CONECT C16 3 C14 O3 N8 CONECT O3 1 C16 CONECT N8 3 C16 C17 H17 CONECT C17 3 N8 C18 C19 CONECT C18 3 C17 C20 H18 CONECT C19 3 C17 N9 H19 CONECT C20 3 C18 N9 C22 CONECT N9 3 C19 C20 C21 CONECT C21 4 N9 H20 H21 H22 CONECT C22 3 C20 O4 N10 CONECT O4 1 C22 CONECT N10 3 C22 C23 H23 CONECT C23 4 N10 C24 H24 H25 CONECT C24 4 C23 C25 H26 H27 CONECT C25 4 C24 C26 H28 H29 CONECT C26 3 C25 O5 N11 CONECT O5 1 C26 CONECT N11 3 C26 C27 H30 CONECT C27 3 N11 C28 C29 CONECT C28 3 C27 C30 H31 CONECT C29 3 C27 N12 H32 CONECT C30 3 C28 N12 C32 CONECT N12 3 C29 C30 C31 CONECT C31 4 N12 H33 H34 H35 CONECT C32 3 C30 O6 N13 CONECT O6 1 C32 CONECT N13 3 C32 C33 H36 CONECT C33 3 N13 C34 C35 CONECT C34 3 C33 C36 H37 CONECT C35 3 C33 N14 H38 CONECT C36 3 C34 N14 C38 CONECT N14 3 C35 C36 C37 CONECT C37 4 N14 H39 H40 H41 CONECT C38 3 C36 O7 N15 CONECT O7 1 C38 CONECT N15 3 C38 C39 H42 CONECT C39 3 N15 C40 C41 CONECT C40 3 C39 C42 H43 CONECT C41 3 C39 N16 H44 CONECT C42 3 C40 N16 C44 CONECT N16 3 C41 C42 C43 CONECT C43 4 N16 H45 H46 H47 CONECT C44 3 C42 O8 N17 CONECT O8 1 C44 CONECT N17 3 C44 C45 H48 CONECT C45 3 N17 C46 C47 CONECT C46 3 C45 C48 H49 CONECT C47 3 C45 N18 H50 CONECT C48 3 C46 N18 C50 CONECT N18 3 C47 C48 C49 CONECT C49 4 N18 H51 H52 H53 CONECT C50 3 C48 O9 N19 CONECT O9 1 C50 CONECT N19 3 C50 C51 H54 CONECT C51 4 N19 C52 H56 H55 CONECT C52 4 C51 C53 H57 H58 CONECT C53 3 C52 O10 N20 CONECT O10 1 C53 CONECT N20 3 C53 C54 H71 CONECT C54 4 N20 C55 H59 H72 CONECT C55 4 C54 C56 H60 H61 CONECT C56 4 C55 N21 H62 H63 CONECT N21 3 C56 C57 C58 CONECT C57 4 N21 H65 H66 H67 CONECT C58 4 N21 H68 H69 H70 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H1 1 C1 CONECT H6 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H9 1 C10 CONECT H12 1 N5 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 N8 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 N10 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 N11 CONECT H31 1 C28 CONECT H32 1 C29 CONECT H33 1 C31 CONECT H34 1 C31 CONECT H35 1 C31 CONECT H36 1 N13 CONECT H37 1 C34 CONECT H38 1 C35 CONECT H39 1 C37 CONECT H40 1 C37 CONECT H41 1 C37 CONECT H42 1 N15 CONECT H43 1 C40 CONECT H44 1 C41 CONECT H45 1 C43 CONECT H46 1 C43 CONECT H47 1 C43 CONECT H48 1 N17 CONECT H49 1 C46 CONECT H50 1 C47 CONECT H51 1 C49 CONECT H52 1 C49 CONECT H53 1 C49 CONECT H54 1 N19 CONECT H56 1 C51 CONECT H55 1 C51 CONECT H57 1 C52 CONECT H58 1 C52 CONECT H59 1 C54 CONECT H60 1 C55 CONECT H61 1 C55 CONECT H62 1 C56 CONECT H63 1 C56 CONECT H65 1 C57 CONECT H66 1 C57 CONECT H67 1 C57 CONECT H68 1 C58 CONECT H69 1 C58 CONECT H70 1 C58 CONECT H71 1 N20 CONECT H72 1 C54 END HET 1SZ 160 HETSYN 1SZ PYRROLE-IMIDAZOLE POLYAMIDE HETNAM 1SZ N-[5-[[4-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylam HETNAM 2 1SZ ino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol- HETNAM 3 1SZ 3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methy HETNAM 4 1SZ l-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4- HETNAM 5 1SZ oxidanylidene-butyl]carbamoyl]-1-methyl-pyrrol-3-yl]-1- HETNAM 6 1SZ methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonyla HETNAM 7 1SZ mino]pyrrol-2-yl]carbonylamino]imidazole-2-carboxamide FORMUL 1SZ C58 H71 N21 O10 RESIDUE 1T4 33 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C16 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 C15 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C7 C11 C13 CONECT C13 3 C12 C14 H6 CONECT C14 3 C1 C13 H7 CONECT C15 3 C8 C16 H8 CONECT C16 3 C5 C15 H9 CONECT N1 3 C2 C17 H10 CONECT C17 3 N1 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 H11 H12 H13 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 N1 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C19 END HET 1T4 33 HETNAM 1T4 N-(pyren-1-yl)acetamide FORMUL 1T4 C18 H13 N1 O1 RESIDUE 1T5 82 CONECT C1 3 C2 C3 H46 CONECT C2 3 C1 C7 H47 CONECT C3 3 C1 C8 H48 CONECT C4 3 C5 C15 H49 CONECT C5 3 C4 C17 H50 CONECT C6 3 C9 C18 H51 CONECT C7 3 C2 C20 H52 CONECT C8 3 C3 C20 H53 CONECT C9 3 C6 C23 H54 CONECT C10 3 C16 C21 H55 CONECT C11 3 C16 C24 H56 CONECT C12 3 C17 C19 H57 CONECT C13 3 C18 C22 H58 CONECT C14 3 C21 C24 H59 CONECT C15 3 C4 C16 C19 CONECT C16 3 C10 C11 C15 CONECT C17 3 C5 C12 C26 CONECT C18 3 C6 C13 C25 CONECT C19 3 C12 C15 C27 CONECT C20 3 C7 C8 C31 CONECT C21 3 C10 C14 C30 CONECT C22 3 C13 C23 C31 CONECT C23 3 C9 C22 N38 CONECT C24 3 C11 C14 N41 CONECT C25 3 C18 N37 N39 CONECT C26 3 C17 N40 O42 CONECT C27 3 C19 O43 O45 CONECT C28 3 C35 N41 O44 CONECT C29 4 C30 C31 H60 H61 CONECT C30 4 C21 C29 N38 H62 CONECT C31 4 C20 C22 C29 C32 CONECT C32 4 C31 H64 H63 H65 CONECT C33 4 C36 H68 H67 H66 CONECT C34 4 C36 H70 H69 H71 CONECT C35 4 C28 C36 H73 H72 CONECT C36 4 C33 C34 C35 H74 CONECT N37 2 C25 H75 CONECT N38 3 C23 C30 H76 CONECT N39 3 C25 H78 H77 CONECT N40 3 C26 H79 H80 CONECT N41 3 C24 C28 H81 CONECT O42 1 C26 CONECT O43 1 C27 CONECT O44 1 C28 CONECT O45 2 C27 H82 CONECT H46 1 C1 CONECT H47 1 C2 CONECT H48 1 C3 CONECT H49 1 C4 CONECT H50 1 C5 CONECT H51 1 C6 CONECT H52 1 C7 CONECT H53 1 C8 CONECT H54 1 C9 CONECT H55 1 C10 CONECT H56 1 C11 CONECT H57 1 C12 CONECT H58 1 C13 CONECT H59 1 C14 CONECT H60 1 C29 CONECT H61 1 C29 CONECT H62 1 C30 CONECT H64 1 C32 CONECT H63 1 C32 CONECT H65 1 C32 CONECT H68 1 C33 CONECT H67 1 C33 CONECT H66 1 C33 CONECT H70 1 C34 CONECT H69 1 C34 CONECT H71 1 C34 CONECT H73 1 C35 CONECT H72 1 C35 CONECT H74 1 C36 CONECT H75 1 N37 CONECT H76 1 N38 CONECT H78 1 N39 CONECT H79 1 N40 CONECT H80 1 N40 CONECT H81 1 N41 CONECT H82 1 O45 CONECT H77 1 N39 END HET 1T5 82 HETNAM 1T5 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-t HETNAM 2 1T5 etrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutano HETNAM 3 1T5 yl)amino]biphenyl-2-carboxylic acid FORMUL 1T5 C36 H37 N5 O4 RESIDUE 1T6 66 CONECT C13 3 C16 C22 H51 CONECT C18 3 C7 C14 C26 CONECT C17 3 C16 C20 C6 CONECT C16 3 C13 C17 C5 CONECT C15 3 C19 C23 H53 CONECT C19 3 C15 C8 C25 CONECT C20 3 C17 C27 C14 CONECT C21 3 C9 C10 C30 CONECT C22 3 C13 C11 C29 CONECT C23 3 C15 C24 C30 CONECT C24 3 C23 C12 N33 CONECT C11 3 C22 C4 H49 CONECT C12 3 C24 C8 H50 CONECT C27 3 C20 O37 O38 CONECT C1 3 C2 C3 H39 CONECT C2 3 C1 C9 H40 CONECT C3 3 C1 C10 H41 CONECT C4 3 C11 C5 H42 CONECT C5 3 C16 C4 H43 CONECT C6 3 C17 C7 H44 CONECT C7 3 C18 C6 H45 CONECT C8 3 C19 C12 H46 CONECT C9 3 C21 C2 H47 CONECT C10 3 C21 C3 H48 CONECT C14 3 C18 C20 H52 CONECT C25 3 C19 N32 N34 CONECT C26 3 C18 N35 O36 CONECT C28 4 C29 C30 H54 H55 CONECT C29 4 C22 C28 N33 H56 CONECT C30 4 C21 C23 C28 C31 CONECT C31 4 C30 H59 H58 H57 CONECT N32 2 C25 H60 CONECT N33 3 C24 C29 H61 CONECT N34 3 C25 H63 H62 CONECT N35 3 C26 H64 H65 CONECT O36 1 C26 CONECT O37 1 C27 CONECT O38 2 C27 H66 CONECT H51 1 C13 CONECT H53 1 C15 CONECT H49 1 C11 CONECT H50 1 C12 CONECT H39 1 C1 CONECT H40 1 C2 CONECT H41 1 C3 CONECT H42 1 C4 CONECT H43 1 C5 CONECT H44 1 C6 CONECT H45 1 C7 CONECT H46 1 C8 CONECT H47 1 C9 CONECT H48 1 C10 CONECT H52 1 C14 CONECT H54 1 C28 CONECT H55 1 C28 CONECT H56 1 C29 CONECT H59 1 C31 CONECT H58 1 C31 CONECT H57 1 C31 CONECT H60 1 N32 CONECT H61 1 N33 CONECT H63 1 N34 CONECT H64 1 N35 CONECT H65 1 N35 CONECT H66 1 O38 CONECT H62 1 N34 END HET 1T6 66 HETNAM 1T6 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl- HETNAM 2 1T6 4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic ac HETNAM 3 1T6 id FORMUL 1T6 C31 H28 N4 O3 RESIDUE 1T7 61 CONECT C1 3 C2 C6 C23 CONECT C2 3 C1 C3 H36 CONECT C3 3 C2 C4 H37 CONECT C4 3 C3 C5 H38 CONECT C5 3 C4 C6 H39 CONECT C6 3 C1 C5 C33 CONECT C7 3 C8 C12 C16 CONECT C8 3 C7 N9 C15 CONECT N9 3 C8 C10 H40 CONECT C10 4 N9 C11 C21 H41 CONECT C11 4 C10 C12 H42 H43 CONECT C12 4 C7 C11 C20 H44 CONECT C13 3 C14 C16 C17 CONECT C14 3 C13 C15 H45 CONECT C15 3 C8 C14 H46 CONECT C16 3 C7 C13 H47 CONECT C17 3 C13 N18 N19 CONECT N18 3 C17 H48 H49 CONECT N19 2 C17 H50 CONECT C20 3 C12 C27 C31 CONECT C21 3 C10 C22 C26 CONECT C22 3 C21 C23 H51 CONECT C23 3 C1 C22 C24 CONECT C24 3 C23 C25 H52 CONECT C25 3 C24 C26 N32 CONECT C26 3 C21 C25 H53 CONECT C27 3 C20 C28 H54 CONECT C28 3 C27 C29 H55 CONECT C29 3 C28 C30 H56 CONECT C30 3 C29 C31 H57 CONECT C31 3 C20 C30 H58 CONECT N32 3 C25 H60 H59 CONECT C33 3 C6 O34 O35 CONECT O34 2 C33 H61 CONECT O35 1 C33 CONECT H36 1 C2 CONECT H37 1 C3 CONECT H38 1 C4 CONECT H39 1 C5 CONECT H40 1 N9 CONECT H41 1 C10 CONECT H42 1 C11 CONECT H43 1 C11 CONECT H44 1 C12 CONECT H45 1 C14 CONECT H46 1 C15 CONECT H47 1 C16 CONECT H48 1 N18 CONECT H50 1 N19 CONECT H51 1 C22 CONECT H52 1 C24 CONECT H53 1 C26 CONECT H54 1 C27 CONECT H55 1 C28 CONECT H56 1 C29 CONECT H57 1 C30 CONECT H58 1 C31 CONECT H60 1 N32 CONECT H59 1 N32 CONECT H61 1 O34 CONECT H49 1 N18 END HET 1T7 61 HETNAM 1T7 3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-t HETNAM 2 1T7 etrahydroquinolin-2-yl]biphenyl-2-carboxylic acid FORMUL 1T7 C29 H26 N4 O2 RESIDUE 1T8 107 CONECT CAR 3 CAT CBQ HAR CONECT CAT 3 CAR CBS HAT CONECT CBS 3 CAT CBF CAU CONECT CBF 4 CBS CCA HBF1 HBF2 CONECT CAU 3 CBS CAS HAU CONECT CAS 3 CAU CBQ HAS CONECT CBQ 3 CAR CAS CBB CONECT CBB 4 CBQ CAM HBB1 HBB2 CONECT CAM 3 CBB CAL HAM CONECT CAL 3 CAM CAZ HAL CONECT CAZ 4 CAL NBH HAZ1 HAZ2 CONECT NBH 3 CAZ C HBH CONECT C 3 NBH O CA CONECT O 1 C CONECT CA 4 C CB N HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N 3 CA CBP H CONECT CBP 3 N OAJ CCA CONECT OAJ 1 CBP CONECT CCA 4 CBF CBP OAK CBD CONECT OAK 2 CCA HAK CONECT CBD 4 CCA CBA HBD1 HBD2 CONECT CBA 4 CBD CBC HBA1 HBA2 CONECT CBC 4 CBA NBY HBC1 HBC2 CONECT NBY 3 CBC NBK CBE CONECT NBK 3 NBY CBO HBK CONECT CBO 3 NBK OAI CBX CONECT OAI 1 CBO CONECT CBX 4 CBO CBZ NBI HBX CONECT CBZ 4 CBX CAD CAE CAF CONECT CAD 4 CBZ HAD1 HAD2 HAD3 CONECT CAE 4 CBZ HAE1 HAE2 HAE3 CONECT CAF 4 CBZ HAF1 HAF2 HAF3 CONECT NBI 3 CBX CBM HBI CONECT CBM 3 NBI OAG OBL CONECT OAG 1 CBM CONECT OBL 2 CBM CAA CONECT CAA 4 OBL HAA1 HAA2 HAA3 CONECT CBE 4 NBY CBR HBE1 HBE2 CONECT CBR 3 CBE CAW CAV CONECT CAW 3 CBR CAY HAW CONECT CAY 3 CAW CBU HAY CONECT CAV 3 CBR CAX HAV CONECT CAX 3 CAV CBU HAX CONECT CBU 3 CAY CAX CBT CONECT CBT 3 CBU CAQ CAP CONECT CAQ 3 CBT CAO HAQ CONECT CAO 3 CAQ CAN HAO CONECT CAN 3 CAO NBG HAN CONECT NBG 2 CAN CAP CONECT CAP 3 CBT NBG HAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HAU 1 CAU CONECT HAS 1 CAS CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBH 1 NBH CONECT HA 1 CA CONECT HB 1 CB CONECT H 1 N CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HAK 1 OAK CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBK 1 NBK CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBX 1 CBX CONECT HBI 1 NBI CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAN 1 CAN END HET 1T8 107 HETNAM 1T8 methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6 HETNAM 2 1T8 -(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15), HETNAM 3 1T8 10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl HETNAM 4 1T8 ]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate FORMUL 1T8 C41 H54 N6 O6 RESIDUE 1T9 86 CONECT CAI 4 CAJ H1 H2 C1 CONECT CAJ 4 CAI CAK H4 H5 CONECT CAK 4 CAJ CAL H6 H7 CONECT CAL 4 CAK CAM H8 H9 CONECT CAM 4 CAL CAN H10 H11 CONECT CAN 4 CAM CAO H12 H13 CONECT CAO 4 CAN CAP H14 H15 CONECT CAP 4 CAO CAQ H16 H17 CONECT CAQ 4 CAP CAE H18 H19 CONECT CAE 3 CAQ CAD H20 CONECT CAD 3 CAE CAC H21 CONECT CAC 4 CAD OAR CAB H22 CONECT OAR 2 CAC H23 CONECT CAB 4 CAC CAA NAW H24 CONECT CAA 4 CAB OBB H25 H26 CONECT OBB 2 CAA PAX CONECT PAX 4 OBB OAY OAZ OBA CONECT OAY 1 PAX CONECT OAZ 2 PAX H27 CONECT OBA 2 PAX H28 CONECT NAW 3 CAB CAU H29 CONECT CAU 3 NAW OAV CAT CONECT OAV 1 CAU CONECT CAT 4 CAU CBC H30 H31 CONECT CBC 4 CAT CBD H32 H33 CONECT CBD 4 CBC CBE H34 H35 CONECT CBE 4 CBD CBF H36 H37 CONECT CBF 4 CBE CBG H38 H39 CONECT CBG 4 CBF CBH H40 H41 CONECT CBH 4 CBG H42 H43 H44 CONECT H1 1 CAI CONECT H2 1 CAI CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAO CONECT H15 1 CAO CONECT H16 1 CAP CONECT H17 1 CAP CONECT H18 1 CAQ CONECT H19 1 CAQ CONECT H20 1 CAE CONECT H21 1 CAD CONECT H22 1 CAC CONECT H23 1 OAR CONECT H24 1 CAB CONECT H25 1 CAA CONECT H26 1 CAA CONECT H27 1 OAZ CONECT H28 1 OBA CONECT H29 1 NAW CONECT H30 1 CAT CONECT H31 1 CAT CONECT H32 1 CBC CONECT H33 1 CBC CONECT H34 1 CBD CONECT H35 1 CBD CONECT H36 1 CBE CONECT H37 1 CBE CONECT H38 1 CBF CONECT H39 1 CBF CONECT H40 1 CBG CONECT H41 1 CBG CONECT H42 1 CBH CONECT H43 1 CBH CONECT H44 1 CBH CONECT C1 4 CAI C2 H3 H45 CONECT C2 4 C1 C3 H46 H47 CONECT C3 4 C2 C4 H48 H49 CONECT C4 4 C3 H50 H51 H52 CONECT H3 1 C1 CONECT H45 1 C1 CONECT H46 1 C2 CONECT H47 1 C2 CONECT H48 1 C3 CONECT H49 1 C3 CONECT H50 1 C4 CONECT H51 1 C4 CONECT H52 1 C4 END HET 1T9 86 HETNAM 1T9 (2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl HETNAM 2 1T9 dihydrogen phosphate FORMUL 1T9 C26 H52 N1 O6 P1 RESIDUE 1TB 44 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C11 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 H3 CONECT C11 3 C1 O12 O11 CONECT O12 2 C11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT O11 1 C11 CONECT S7 4 C2 N8 O7A O7B CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 O9 N10 CONECT O7A 1 S7 CONECT O7B 1 S7 CONECT O9 1 C9 CONECT N10 3 C9 C2' C10 CONECT C2' 3 N10 N1' N3' CONECT N1' 2 C2' C6' CONECT C6' 3 N1' N5' C7' CONECT N5' 2 C6' C4' CONECT C4' 3 N5' N3' O4' CONECT N3' 2 C2' C4' CONECT C10 4 N10 H101 H102 H103 CONECT O4' 2 C4' C5' CONECT C5' 4 O4' H5'1 H5'2 H5'3 CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET 1TB 44 HETSYN 1TB TRIBENURON METHYL HETNAM 1TB METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)C HETNAM 2 1TB ARBAMOYLSULFAMOYL]BENZOATE FORMUL 1TB C15 H17 N5 O6 S1 RESIDUE 1TD 31 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C7 H2 CONECT C3 3 C5 C6 H3 CONECT C4 3 C1 C9 H4 CONECT C5 3 C3 C10 H5 CONECT C6 3 C3 C11 H6 CONECT C7 3 C2 C12 H7 CONECT C8 3 C10 C11 H8 CONECT C9 3 C4 C12 C13 CONECT C10 3 C5 C8 C15 CONECT C11 3 C6 C8 C16 CONECT C12 3 C7 C9 N17 CONECT C13 3 C9 C14 C15 CONECT C14 3 C13 N17 O19 CONECT C15 3 C10 C13 H9 CONECT C16 3 C11 O18 O20 CONECT N17 3 C12 C14 H10 CONECT O18 1 C16 CONECT O19 1 C14 CONECT O20 2 C16 H11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C15 CONECT H10 1 N17 CONECT H11 1 O20 END HET 1TD 31 HETNAM 1TD 3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzo HETNAM 2 1TD ic acid FORMUL 1TD C16 H11 N1 O3 RESIDUE 1TE 46 CONECT OAU 2 CAL H1 CONECT CAL 3 OAU OAV CAG CONECT OAV 1 CAL CONECT CAG 4 CAL NAA CAH H2 CONECT NAA 3 CAG CAE CAF CONECT CAE 3 NAA OAT CAD CONECT OAT 1 CAE CONECT CAD 4 CAE CAJ CAF H3 CONECT CAJ 4 CAD CAK OAW H4 CONECT CAK 4 CAJ H5 H6 H7 CONECT OAW 2 CAJ H8 CONECT CAF 4 NAA CAD CAI H9 CONECT CAI 4 CAF CAS CAH H10 CONECT CAS 4 CAI H11 H12 H13 CONECT CAH 4 CAG CAI SAX H14 CONECT SAX 2 CAH CAM CONECT CAM 4 SAX CAN CAO H15 CONECT CAN 4 CAM NAB H16 H17 CONECT CAO 4 CAM NAB H18 H19 CONECT NAB 3 CAN CAO CAP CONECT CAP 3 NAB NAC SAY CONECT NAC 2 CAP CAR CONECT CAR 3 NAC CAQ H20 CONECT CAQ 3 CAR SAY H21 CONECT SAY 2 CAP CAQ CONECT H1 1 OAU CONECT H2 1 CAG CONECT H3 1 CAD CONECT H4 1 CAJ CONECT H5 1 CAK CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 OAW CONECT H9 1 CAF CONECT H10 1 CAI CONECT H11 1 CAS CONECT H12 1 CAS CONECT H13 1 CAS CONECT H14 1 CAH CONECT H15 1 CAM CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 CAR CONECT H21 1 CAQ END HET 1TE 46 HETSYN 1TE (2S,3R,4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo HETSYN 2 1TE -3-{[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-1-azab HETSYN 3 1TE icyclo[3.2.0]heptane-2-carboxylic acid HETNAM 1TE TEBIPENEM FORMUL 1TE C16 H21 N3 O4 S2 RESIDUE 1TJ 36 CONECT OAD 1 CAV CONECT CAV 3 OAD CAT CAW CONECT CAT 3 CAV CAS CAR CONECT CAS 3 CAT CAO CAQ CONECT CAO 3 CAS OAE CAJ CONECT OAE 2 CAO H1 CONECT CAJ 3 CAO CAN H2 CONECT CAN 3 CAJ CAA CAK CONECT CAA 4 CAN H3 H4 H5 CONECT CAK 3 CAN CAQ H6 CONECT CAQ 3 CAS CAK CAL CONECT CAL 4 CAQ CAM H7 H8 CONECT CAM 3 CAL OAB CAR CONECT OAB 1 CAM CONECT CAR 3 CAT CAM CAU CONECT CAU 3 CAR OAC CAX CONECT OAC 1 CAU CONECT CAX 3 CAU CAW CAP CONECT CAW 3 CAV CAX CAI CONECT CAI 3 CAW CAG H9 CONECT CAG 3 CAI CAH H10 CONECT CAH 3 CAG CAP H11 CONECT CAP 3 CAX CAH OAF CONECT OAF 2 CAP H12 CONECT H1 1 OAE CONECT H2 1 CAJ CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAK CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAI CONECT H10 1 CAG CONECT H11 1 CAH CONECT H12 1 OAF END HET 1TJ 36 HETSYN 1TJ 11-DEOXY-6-OXYLANDOMYCINONE HETNAM 1TJ 1,8-dihydroxy-3-methyltetraphene-6,7,12(5H)-trione FORMUL 1TJ C19 H12 O5 RESIDUE 1TL 38 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2A C3' H2' CONECT O2A 2 C2' C6' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' C6' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 O2A C4' C7' H6' CONECT C7' 4 C6' H7' H7'A H7'B CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HN3 1 N3 END HET 1TL 38 HETNAM 1TL 1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-L HETNAM 2 1TL -mannofuranosyl}pyrimidine-2,4(1H,3H)-dione FORMUL 1TL C11 H15 N2 O9 P1 RESIDUE 1TM 33 CONECT CAO 3 CAP CAN H1 CONECT CAP 3 CAO CAQ H2 CONECT CAQ 3 CAP OAT CAR CONECT OAT 2 CAQ H3 CONECT CAR 3 CAQ CAS H4 CONECT CAS 3 CAR CAN H5 CONECT CAN 3 CAO CAS CAJ CONECT CAJ 3 CAN CAK CAB CONECT CAK 3 CAJ NAM NAL CONECT NAM 3 CAK H6 H7 CONECT NAL 2 CAK NAA CONECT NAA 3 NAL CAB H8 CONECT CAB 3 CAJ NAA CAC CONECT CAC 3 CAB CAD CAH CONECT CAD 3 CAC CAE H9 CONECT CAE 3 CAD CAF H10 CONECT CAF 3 CAE OAI CAG CONECT OAI 2 CAF H11 CONECT CAG 3 CAF CAH H12 CONECT CAH 3 CAC CAG H13 CONECT H1 1 CAO CONECT H2 1 CAP CONECT H3 1 OAT CONECT H4 1 CAR CONECT H5 1 CAS CONECT H6 1 NAM CONECT H7 1 NAM CONECT H9 1 CAD CONECT H10 1 CAE CONECT H11 1 OAI CONECT H12 1 CAG CONECT H13 1 CAH CONECT H8 1 NAA END HET 1TM 33 HETNAM 1TM 4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol FORMUL 1TM C15 H13 N3 O2 RESIDUE 1TN 44 CONECT C10 4 C09 C11 H1 H2 CONECT C15 3 C20 O14 C16 CONECT C17 3 C16 C18 H3 CONECT C20 3 C15 C19 H4 CONECT C01 3 C02 C06 H5 CONECT C02 3 C01 C03 H6 CONECT C03 3 C02 C04 O14 CONECT C04 3 C03 C05 O13 CONECT C05 3 C04 C06 H7 CONECT C06 3 C01 C05 C07 CONECT C07 4 C06 C08 H8 H9 CONECT C08 4 C07 C09 H10 H18 CONECT C09 4 C10 C08 H11 H19 CONECT C11 4 C10 H12 H13 C12 CONECT O13 2 C04 H15 CONECT O14 2 C15 C03 CONECT C16 3 C15 C17 N21 CONECT C18 3 C17 C19 H16 CONECT C19 3 C20 C18 H17 CONECT N21 3 C16 O22 O23 CONECT O22 1 N21 CONECT O23 1 N21 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C17 CONECT H4 1 C20 CONECT H5 1 C01 CONECT H6 1 C02 CONECT H7 1 C05 CONECT H8 1 C07 CONECT H9 1 C07 CONECT H10 1 C08 CONECT H11 1 C09 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H15 1 O13 CONECT H16 1 C18 CONECT H17 1 C19 CONECT C12 4 C11 H14 H20 H21 CONECT H18 1 C08 CONECT H19 1 C09 CONECT H14 1 C12 CONECT H20 1 C12 CONECT H21 1 C12 END HET 1TN 44 HETNAM 1TN 5-hexyl-2-(2-nitrophenoxy)phenol FORMUL 1TN C18 H21 N1 O4 RESIDUE 1TP 58 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 4 N3 S1 C15 H2 CONECT S1 2 C2 C5 CONECT C5 4 S1 C4 C5A H5 CONECT C4 4 N3 C5 C4A H4 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 1 P1 CONECT O13 2 P1 HO13 CONECT P2 4 O11 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 H6B1 CONECT O23 2 P2 HO23 CONECT C15 4 C2 O25 C35 C25 CONECT O25 2 C15 H25 CONECT C35 4 C15 H351 H352 H353 CONECT C25 3 C15 O35 O45 CONECT O35 1 C25 CONECT O45 2 C25 H45 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT HO13 1 O13 CONECT H6B1 1 O22 CONECT HO23 1 O23 CONECT H25 1 O25 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H45 1 O45 END HET 1TP 58 HETNAM 1TP 1-(2-{(2S,4R,5R)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)MET HETNAM 2 1TP HYL]-2-[(1S)-1-CARBOXY-1-HYDROXYETHYL]-4-METHYL-1,3-THI HETNAM 3 1TP AZOLIDIN-5-YL}ETHOXY)-1,1,3,3-TETRAHYDROXY-1LAMBDA~5~-D HETNAM 4 1TP IPHOSPHOX-1-EN-2-IUM 3-OXIDE FORMUL 1TP C15 H26 N4 O10 P2 S1 RESIDUE 1TQ 32 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 O2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 N2 CONECT OXT 2 C HXT CONECT O2 2 CZ2 HO2 CONECT CH3 3 N2 O1 HH3 CONECT N2 3 CH2 CH3 HN2 CONECT O1 1 CH3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT CONECT HO2 1 O2 CONECT HH3 1 CH3 CONECT HN2 1 N2 END HET 1TQ 32 HETNAM 1TQ 6-(FORMYLAMINO)-7-HYDROXY-L-TRYPTOPHAN FORMUL 1TQ C12 H13 N3 O4 RESIDUE 1TR 46 CONECT C4 3 C5 N3 CAJ CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 N1 H2 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAV 3 CAW CAU H3 CONECT CAW 3 CAV CAX H4 CONECT CAX 3 CAW FAY CAZ CONECT FAY 1 CAX CONECT CAZ 3 CAX CBA H5 CONECT CBA 3 CAZ CAU H6 CONECT CAU 3 CAV CBA CAI CONECT CAI 3 CAU NAH CAJ CONECT NAH 2 CAI CAG CONECT CAG 3 NAH CAF NAK CONECT CAF 3 CAG CAE H7 CONECT CAE 3 CAF CAD CAM CONECT CAD 4 CAE NAB H8 H9 CONECT NAB 3 CAD CAC CAA CONECT CAC 4 NAB H11 H12 H13 CONECT CAA 4 NAB H14 H15 H16 CONECT CAM 3 CAE CAL H17 CONECT CAL 3 CAM NAK H18 CONECT NAK 3 CAG CAL CAJ CONECT CAJ 3 C4 CAI NAK CONECT C2 3 N1 N3 NAQ CONECT NAQ 3 C2 H19 H20 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 CAV CONECT H4 1 CAW CONECT H5 1 CAZ CONECT H6 1 CBA CONECT H7 1 CAF CONECT H8 1 CAD CONECT H9 1 CAD CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAM CONECT H18 1 CAL CONECT H19 1 NAQ CONECT H20 1 NAQ END HET 1TR 46 HETNAM 1TR 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[ HETNAM 2 1TR 1,2-a]pyridin-3-yl]pyrimidin-2-amine FORMUL 1TR C20 H19 F1 N6 RESIDUE 1TS 81 CONECT S8 4 C35 O1 O10 N11 CONECT CL 1 C4 CONECT C35 3 S8 C7 C3 CONECT C10 4 O9 H110 H210 H310 CONECT O9 2 C10 C5 CONECT C5 3 O9 C6 C4 CONECT O1 1 S8 CONECT O10 1 S8 CONECT C7 3 C35 C6 H7 CONECT C3 3 C35 C4 H3 CONECT C6 3 C5 C7 H6 CONECT C4 3 CL C5 C3 CONECT C13 3 O14 C45 N15 CONECT N11 3 S8 C45 HN11 CONECT O14 1 C13 CONECT C15 4 C31 N14 H115 H215 CONECT C31 3 C15 C32 C9 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C44 H33 CONECT C44 3 C33 C8 C40 CONECT C8 3 C44 C9 H8 CONECT C9 3 C31 C8 H9 CONECT C40 2 C44 N63 CONECT N63 1 C40 CONECT C45 4 C13 N11 C12 H45 CONECT C12 4 C45 C46 H112 H212 CONECT C46 3 C12 O22 N14 CONECT O22 1 C46 CONECT N14 3 C15 C46 HN14 CONECT N15 3 C13 C16 C2 CONECT C16 4 N15 C17 C34 H16 CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT C34 4 C16 C1 H134 H234 CONECT C1 4 C34 C2 H11 H21 CONECT C2 4 N15 C1 H12 H22 CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C21 H120 H220 CONECT C21 3 C20 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C27 C23 CONECT C27 3 C24 N29 N28 CONECT N29 2 C27 H129 CONECT N28 3 C27 H128 H228 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22A CONECT H110 1 C10 CONECT H210 1 C10 CONECT H310 1 C10 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN11 1 N11 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H45 1 C45 CONECT H112 1 C12 CONECT H212 1 C12 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H134 1 C34 CONECT H234 1 C34 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT HN19 1 N19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H129 1 N29 CONECT H128 1 N28 CONECT H228 1 N28 CONECT H23 1 C23 CONECT H22A 1 C22 END HET 1TS 81 HETNAM 1TS (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-ch HETNAM 2 1TS loro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)m HETNAM 3 1TS ethyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide FORMUL 1TS C32 H34 Cl1 N7 O6 S1 RESIDUE 1TT 53 CONECT C1 3 C2 N5 O12 CONECT C2 4 C1 C3 H1 H2 CONECT C3 3 C2 N4 N11 CONECT C8 4 C9 C13 N7 H3 CONECT C9 4 C8 C10 H4 H5 CONECT C10 4 C9 N5 H6 H7 CONECT C13 4 C8 F14 F15 F16 CONECT C20 4 C21 O19 H8 H9 CONECT C21 4 C20 C30 N11 H10 CONECT C22 4 N7 C23 H11 H12 CONECT C24 3 C23 C25 H13 CONECT C30 4 C21 H14 H15 H16 CONECT N4 2 C3 C6 CONECT N5 3 C1 C10 C6 CONECT C6 4 N4 N5 N7 H17 CONECT N7 3 C8 C22 C6 CONECT N11 3 C3 C21 C17 CONECT O12 1 C1 CONECT F14 1 C13 CONECT F15 1 C13 CONECT F16 1 C13 CONECT C17 4 N11 C18 H19 H20 CONECT C18 4 C17 O19 H21 H22 CONECT O19 2 C20 C18 CONECT C23 3 C22 C24 C28 CONECT C25 3 C24 C26 CL1 CONECT C26 3 C25 N27 H23 CONECT N27 2 C26 C28 CONECT C28 3 C23 N27 H24 CONECT CL1 1 C25 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C6 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C26 CONECT H24 1 C28 END HET 1TT 53 HETNAM 1TT (8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-meth HETNAM 2 1TT ylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahyd HETNAM 3 1TT ro-3H-pyrimido[1,2-a]pyrimidin-4-one FORMUL 1TT C19 H23 Cl1 F3 N5 O2 RESIDUE 1TU 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 F7 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 F8 CONECT C10 4 C2 C11 H3 H4 CONECT C11 3 C10 C15 N12 CONECT C13 3 N14 C17 N12 CONECT O18 2 C15 H5 CONECT C15 3 C11 O18 N14 CONECT N14 3 C13 C15 C16 CONECT C16 4 N14 H6 H7 H8 CONECT C17 4 C13 H9 H10 H11 CONECT N12 2 C11 C13 CONECT F8 1 C6 CONECT O9 2 C5 H12 CONECT F7 1 C4 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 O9 CONECT H5 1 O18 END HET 1TU 30 HETNAM 1TU 4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidaz HETNAM 2 1TU ol-5-ol FORMUL 1TU C12 H12 F2 N2 O2 RESIDUE 1TW 41 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H1 CONECT N1 3 C6 C2 H2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H3 H4 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H5 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' SE2 C3' H6 CONECT SE2 2 C2' CA' CONECT CA' 4 SE2 H7 H8 H9 CONECT C3' 4 C2' O3' C4' H10 CONECT O3' 2 C3' H11 CONECT C4' 4 O4' C3' C5' H12 CONECT C5' 4 C4' O5' H13 H14 CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P H16 CONECT H1 1 C8 CONECT H2 1 N1 CONECT H3 1 N2 CONECT H4 1 N2 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 CA' CONECT H8 1 CA' CONECT H9 1 CA' CONECT H10 1 C3' CONECT H11 1 O3' CONECT H12 1 C4' CONECT H13 1 C5' CONECT H14 1 C5' CONECT H16 1 OP2 CONECT OP3 2 P H15 CONECT H15 1 OP3 END HET 1TW 41 HETNAM 1TW 2-amino-9-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-ar HETNAM 2 1TW abinofuranosyl)-1,9-dihydro-6H-purin-6-one FORMUL 1TW C11 H16 N5 O7 P1 Se1 RESIDUE 1TX 28 CONECT C13 3 O8 C14 OXT CONECT C21 4 C22 C14 H5 H6 CONECT C22 4 C21 C23 H7 H8 CONECT C24 4 C23 C25 H9 H10 CONECT C26 4 O14 H11 H12 H13 CONECT O8 1 C13 CONECT C14 4 C13 C21 N7 H24 CONECT N7 3 C14 H25 H2 CONECT C23 4 C22 C24 H34 H35 CONECT C25 3 C24 O13 O14 CONECT O13 1 C25 CONECT O14 2 C26 C25 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H24 1 C14 CONECT H25 1 N7 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H2 1 N7 CONECT OXT 2 C13 HXT CONECT HXT 1 OXT END HET 1TX 28 HETNAM 1TX (2S)-2-amino-7-methoxy-7-oxoheptanoic acid FORMUL 1TX C8 H15 N1 O4 RESIDUE 1TY 41 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OX1 CE1 CONECT OX1 1 CD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 NX1 CZ CONECT NX1 2 CE2 C1 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT C3' 3 C2' C4' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C6' C2 CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C3' C5' H4' CONECT C2 4 C1' C1 H21 H22 CONECT C1 4 NX1 C2 H11 H12 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HXT 1 OXT END HET 1TY 41 HETNAM 1TY 3-{(3E)-4-HYDROXY-6-OXO-3-[(2-PHENYLETHYL)IMINO]CYCLOHE HETNAM 2 1TY XA-1,4-DIEN-1-YL}ALANINE FORMUL 1TY C17 H18 N2 O4 RESIDUE 1TZ 50 CONECT C18 3 C01 N24 H1 CONECT C01 3 C18 C02 C08 CONECT C02 3 C01 C03 C04 CONECT C03 4 C02 H2 H3 H4 CONECT C04 3 C02 C05 H5 CONECT C05 3 C04 C06 C07 CONECT C06 4 C05 H6 H7 H8 CONECT C07 3 C05 C08 H9 CONECT C08 3 C01 C07 C09 CONECT C09 4 C08 H10 H11 H12 CONECT N24 2 C18 N01 CONECT N01 3 N24 C23 H13 CONECT C23 3 N01 O23 C11 CONECT O23 1 C23 CONECT C11 4 C23 N22 C10 H14 CONECT N22 3 C11 H15 H16 CONECT C10 4 C11 C12 H18 H19 CONECT C12 3 C10 C2 C CONECT C2 3 C12 N23 H20 CONECT N23 3 C2 C13 H21 CONECT C13 3 N23 C14 C CONECT C14 3 C13 C15 H22 CONECT C15 3 C14 C16 H23 CONECT C16 3 C15 C17 H24 CONECT C17 3 C16 C H25 CONECT C 3 C12 C13 C17 CONECT H1 1 C18 CONECT H2 1 C03 CONECT H3 1 C03 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C06 CONECT H7 1 C06 CONECT H8 1 C06 CONECT H9 1 C07 CONECT H10 1 C09 CONECT H11 1 C09 CONECT H12 1 C09 CONECT H13 1 N01 CONECT H14 1 C11 CONECT H15 1 N22 CONECT H16 1 N22 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C2 CONECT H21 1 N23 CONECT H22 1 C14 CONECT H23 1 C15 CONECT H24 1 C16 CONECT H25 1 C17 END HET 1TZ 50 HETSYN 1TZ (2S)-2-amino-3-(1H-indol-3-yl)-N-[(E)-(2,4,6-trimethylp HETSYN 2 1TZ henyl)methyleneamino]propanamide HETNAM 1TZ (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethyl HETNAM 2 1TZ phenyl)methylideneamino]propanamide FORMUL 1TZ C21 H24 N4 O1 RESIDUE 1U0 53 CONECT O3B 2 PB H1 CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O7 CONECT O1A 1 PA CONECT O2A 2 PA H3 CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H4 H5 CONECT C6 4 C7 C5 H6 H7 CONECT C5 3 C6 C4 S1 CONECT C4 3 C5 CM4 C3 CONECT CM4 4 C4 H8 H9 H10 CONECT S1 2 C5 C2 CONECT C2 3 S1 C8 C3 CONECT C8 4 C2 O9 C9 H11 CONECT O9 2 C8 H12 CONECT C3 3 C4 C2 C7' CONECT C7' 4 C3 C5' H13 H14 CONECT C5' 3 C7' C6' C4' CONECT C6' 3 C5' N1' H15 CONECT N1' 2 C6' C2' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' H16 H17 H18 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H19 H20 CONECT C9 4 C8 O10 H21 H22 CONECT O10 2 C9 H23 CONECT H1 1 O3B CONECT H2 1 O2B CONECT H3 1 O2A CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 CM4 CONECT H9 1 CM4 CONECT H10 1 CM4 CONECT H11 1 C8 CONECT H12 1 O9 CONECT H13 1 C7' CONECT H14 1 C7' CONECT H15 1 C6' CONECT H16 1 CM2 CONECT H17 1 CM2 CONECT H18 1 CM2 CONECT H19 1 N4' CONECT H20 1 N4' CONECT H21 1 C9 CONECT H22 1 C9 CONECT H23 1 O10 END HET 1U0 53 HETNAM 1U0 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1 HETNAM 2 1U0 ,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydro HETNAM 3 1U0 gen diphosphate FORMUL 1U0 C15 H23 N3 O9 P2 S1 RESIDUE 1U1 17 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 C03 S10 CONECT C03 3 C02 S04 C07 CONECT S04 2 C03 C05 CONECT C05 3 C01 S04 CL6 CONECT CL6 1 C05 CONECT C07 3 C03 O08 O09 CONECT O08 2 C07 H2 CONECT O09 1 C07 CONECT S10 4 C02 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 S10 H3 H4 CONECT H1 1 C01 CONECT H2 1 O08 CONECT H3 1 N13 CONECT H4 1 N13 END HET 1U1 17 HETNAM 1U1 5-chloro-3-sulfamoylthiophene-2-carboxylic acid FORMUL 1U1 C5 H4 Cl1 N1 O4 S2 RESIDUE 1U2 39 CONECT O 1 C8 CONECT C8 3 O N4 N3 CONECT N4 3 C8 C9 H8 CONECT C9 3 N4 C14 C10 CONECT C14 3 C9 C13 H13 CONECT C13 3 C14 C12 H12 CONECT C12 3 C13 C11 H11 CONECT C11 3 C12 C10 H10 CONECT C10 3 C9 C11 H9 CONECT N3 3 C8 C7 H7 CONECT C7 3 N3 C6 C15 CONECT C6 3 C7 C5 H6 CONECT C15 3 C7 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 C5 C18 CONECT C5 3 C6 C17 C4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C4 C2 H4 CONECT C18 3 C17 C2 H16 CONECT C2 3 C3 C18 C1 CONECT C1 3 C2 N2 N1 CONECT N2 3 C1 H3 H2 CONECT N1 2 C1 H1 CONECT H8 1 N4 CONECT H13 1 C14 CONECT H12 1 C13 CONECT H11 1 C12 CONECT H10 1 C11 CONECT H9 1 C10 CONECT H7 1 N3 CONECT H6 1 C6 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H5 1 C4 CONECT H4 1 C3 CONECT H16 1 C18 CONECT H3 1 N2 CONECT H2 1 N2 CONECT H1 1 N1 END HET 1U2 39 HETNAM 1U2 6-[(phenylcarbamoyl)amino]naphthalene-2-carboximidamide FORMUL 1U2 C18 H16 N4 O1 RESIDUE 1U3 31 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 C03 O06 CONECT C03 3 C02 C04 C14 CONECT C04 3 C03 N05 C07 CONECT N05 2 C04 O06 CONECT O06 2 C02 N05 CONECT C07 3 C04 C08 C12 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C09 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C07 C11 CL1 CONECT CL1 1 C12 CONECT C14 3 C03 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 H8 CONECT C17 4 N16 C18 H9 H10 CONECT C18 3 C17 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 H11 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 N16 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 O20 END HET 1U3 31 HETNAM 1U3 N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbony HETNAM 2 1U3 l}glycine FORMUL 1U3 C13 H11 Cl1 N2 O4 RESIDUE 1U4 67 CONECT C9 3 O10 O8 N11 CONECT O10 1 C9 CONECT O8 2 C9 C7 CONECT C7 4 O8 C6 H7 H7A CONECT C6 3 C7 C4 C61 CONECT C4 3 C6 C2 H4 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C63 H1 CONECT C63 3 C1 C61 H63 CONECT C61 3 C6 C63 H61 CONECT N11 3 C9 C12 HN11 CONECT C12 4 N11 P13 H12 H12A CONECT P13 4 C12 O54 O55 N14 CONECT O54 1 P13 CONECT O55 2 P13 HO55 CONECT N14 3 P13 C15 HN14 CONECT C15 4 N14 C16 C38 H15 CONECT C16 3 C15 O17 N18 CONECT O17 1 C16 CONECT C38 4 C15 C41 H38 H38A CONECT C41 3 C38 C42 C50 CONECT C42 3 C41 C44 H42 CONECT C50 3 C41 C48 H50 CONECT C44 3 C42 C46 H44 CONECT C48 3 C50 C46 H48 CONECT C46 3 C44 C48 H46 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C33 C20 H19 CONECT C33 3 C19 O34 O35 CONECT O34 1 C33 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C26 C22 H21 CONECT C26 4 C21 H26 H26A H26B CONECT C22 4 C21 H22 H22A H22B CONECT O35 2 C33 HO35 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H63 1 C63 CONECT H61 1 C61 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HO55 1 O55 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H42 1 C42 CONECT H50 1 C50 CONECT H44 1 C44 CONECT H48 1 C48 CONECT H46 1 C46 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HO35 1 O35 END HET 1U4 67 HETNAM 1U4 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 1U4 sphoryl]-L-phenylalanyl-L-leucine FORMUL 1U4 C24 H32 N3 O7 P1 RESIDUE 1U5 28 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 C04 C08 CONECT C03 4 C02 H4 H5 H6 CONECT C04 4 C02 C05 C06 C13 CONECT C05 4 C04 H7 H8 H9 CONECT C06 4 C04 C07 H10 H11 CONECT C07 4 C06 C08 H12 H13 CONECT C08 4 C02 C07 C09 O12 CONECT C09 3 C08 O10 O11 CONECT O10 2 C09 H14 CONECT O11 1 C09 CONECT O12 2 C08 C13 CONECT C13 3 C04 O12 O14 CONECT O14 1 C13 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C05 CONECT H8 1 C05 CONECT H9 1 C05 CONECT H10 1 C06 CONECT H11 1 C06 CONECT H12 1 C07 CONECT H13 1 C07 CONECT H14 1 O10 END HET 1U5 28 HETNAM 1U5 (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan HETNAM 2 1U5 e-1-carboxylic acid FORMUL 1U5 C10 H14 O4 RESIDUE 1U6 25 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 N03 H4 H5 CONECT N03 3 C02 C04 C12 CONECT C04 3 N03 O05 C06 CONECT O05 1 C04 CONECT C06 4 C04 C07 H6 H7 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 C12 CONECT C10 4 N09 C11 H8 H9 CONECT C11 4 C10 H10 H11 H12 CONECT C12 3 N03 N09 S13 CONECT S13 1 C12 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C06 CONECT H7 1 C06 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C11 END HET 1U6 25 HETNAM 1U6 1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione FORMUL 1U6 C8 H12 N2 O2 S1 RESIDUE 1U7 38 CONECT C01 4 C02 C06 N17 H1 CONECT C02 4 C01 C03 H2 H3 CONECT C03 4 C02 C04 H4 H5 CONECT C04 4 C03 C05 H6 H7 CONECT C05 4 C04 C06 H8 H9 CONECT C06 4 C01 C05 C07 H10 CONECT C07 4 C06 O08 C09 C15 CONECT O08 2 C07 H11 CONECT C09 3 C07 C10 C14 CONECT C10 3 C09 C11 H12 CONECT C11 3 C10 C12 H13 CONECT C12 3 C11 C13 H14 CONECT C13 3 C12 C14 H15 CONECT C14 3 C09 C13 H16 CONECT C15 4 C07 C16 H17 H18 CONECT C16 4 C15 N17 H19 H20 CONECT N17 3 C01 C16 H21 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C05 CONECT H9 1 C05 CONECT H10 1 C06 CONECT H11 1 O08 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 N17 END HET 1U7 38 HETNAM 1U7 (4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol FORMUL 1U7 C15 H21 N1 O1 RESIDUE 1U8 37 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O C9 CONECT O 1 C CONECT CB 4 CA CG H5 H6 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG H7 CONECT C9 4 C H8 H9 O1 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 OD2 CONECT H8 1 C9 CONECT H9 1 C9 CONECT O1 2 C9 C2 CONECT C2 3 O1 O2 C1 CONECT O2 1 C2 CONECT C1 3 C2 C3 C7 CONECT C3 3 C1 C4 C10 CONECT C4 3 C3 C5 H10 CONECT C5 3 C4 C6 H11 CONECT C6 3 C5 C7 H12 CONECT C7 3 C1 C6 C8 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C6 CONECT C8 4 C7 H3 H13 H14 CONECT C10 4 C3 H15 H16 H17 CONECT H3 1 C8 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C10 END HET 1U8 37 HETNAM 1U8 (3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoi HETNAM 2 1U8 c acid FORMUL 1U8 C14 H17 N1 O5 RESIDUE 1U9 44 CONECT O 2 C16 H16 CONECT C16 4 O C15 H14 H15 CONECT C15 4 C16 C14 H13 H12 CONECT C14 3 C15 C13 C17 CONECT C13 3 C14 C12 H11 CONECT C12 3 C13 C11 H10 CONECT C11 3 C12 C10 H9 CONECT C17 3 C14 C10 H17 CONECT C10 3 C11 C17 C9 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H7 CONECT C7 3 C8 C6 C18 CONECT C6 3 C7 C5 H6 CONECT C18 3 C7 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C5 C21 CONECT C5 3 C6 C20 C4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C4 C2 H4 CONECT C21 3 C20 C2 H20 CONECT C2 3 C3 C21 C1 CONECT C1 3 C2 N2 N1 CONECT N2 3 C1 H3 H2 CONECT N1 2 C1 H1 CONECT H16 1 O CONECT H14 1 C16 CONECT H15 1 C16 CONECT H13 1 C15 CONECT H12 1 C15 CONECT H11 1 C13 CONECT H10 1 C12 CONECT H9 1 C11 CONECT H17 1 C17 CONECT H8 1 C9 CONECT H7 1 C8 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H5 1 C4 CONECT H4 1 C3 CONECT H20 1 C21 CONECT H3 1 N2 CONECT H2 1 N2 CONECT H1 1 N1 END HET 1U9 44 HETNAM 1U9 6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene- HETNAM 2 1U9 2-carboximidamide FORMUL 1U9 C21 H20 N2 O1 RESIDUE 1UA 35 CONECT O17 1 C6 CONECT C6 3 O17 C5 N19 CONECT C5 3 C6 C4 C3 CONECT C4 3 C5 C2 N18 CONECT C2 4 C4 C1 H1 H15 CONECT C3 4 C5 C1 H2 H3 CONECT C1 4 C2 C3 H4 H16 CONECT N19 3 C6 C7 H5 CONECT C7 3 N19 N18 S16 CONECT N18 2 C4 C7 CONECT S16 2 C7 C8 CONECT C8 4 S16 C9 H6 H7 CONECT C9 3 C8 C11 C10 CONECT C11 3 C9 C13 H8 CONECT C13 3 C11 C14 H9 CONECT C14 3 C13 C15 C12 CONECT C15 4 C14 H10 H11 H12 CONECT C12 3 C14 C10 H13 CONECT C10 3 C9 C12 H14 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C1 CONECT H5 1 N19 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C11 CONECT H9 1 C13 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C12 CONECT H14 1 C10 CONECT H15 1 C2 CONECT H16 1 C1 END HET 1UA 35 HETNAM 1UA 2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cycl HETNAM 2 1UA openta[d]pyrimidin-4-one FORMUL 1UA C15 H16 N2 O1 S1 RESIDUE 1UD 53 CONECT C1 3 C2 C8 C13 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 N15 CONECT C4 3 C3 C5 N16 CONECT C5 3 C4 C6 C8 CONECT C6 4 C5 C7 H2 H3 CONECT C7 4 C6 C24 H4 H5 CONECT C8 3 C1 C5 N9 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 N12 CONECT N11 3 C10 H6 H7 CONECT N12 3 C10 C13 H8 CONECT C13 3 C1 N12 O14 CONECT O14 1 C13 CONECT N15 3 C3 C17 H9 CONECT N16 2 C4 C17 CONECT C17 3 N15 N16 N18 CONECT N18 3 C17 C19 H11 CONECT C19 4 N18 H12 H13 H14 CONECT C20 4 O21 O23 C27 H15 CONECT O21 2 C20 C22 CONECT C22 4 O21 H16 H17 H18 CONECT O23 2 C20 C24 CONECT C24 4 C7 O23 C25 H19 CONECT C25 4 C24 O26 C27 H20 CONECT O26 2 C25 C26 CONECT C26 4 O26 H21 H22 H23 CONECT C27 4 C20 C25 O28 H24 CONECT O28 2 C27 H25 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 N11 CONECT H7 1 N11 CONECT H8 1 N12 CONECT H9 1 N15 CONECT H11 1 N18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 O28 END HET 1UD 53 HETNAM 1UD methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H- HETNAM 2 1UD imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-3-O-methyl-b HETNAM 3 1UD eta-D-ribo-hexofuranoside FORMUL 1UD C18 H24 N6 O5 RESIDUE 1UE 34 CONECT C2 3 N1 O1 C1 CONECT C3 3 N3 N2 N1 CONECT C4 3 N4 N3 C1 CONECT C9 3 C8 C1' H1 CONECT C8 3 C9 C7 H2 CONECT C7 3 C8 C5 H3 CONECT C5 3 C7 N4 C6 CONECT N4 3 C4 C5 H4 CONECT N3 2 C3 C4 CONECT N2 3 C3 H5 H6 CONECT N1 3 C2 C3 H7 CONECT O1 1 C2 CONECT C1 3 C2 C4 C6 CONECT C6 3 C5 C1 C1' CONECT C1' 3 C9 C6 S1 CONECT S1 2 C1' C2' CONECT C2' 3 S1 C3' C7' CONECT C3' 3 C2' C4' H8 CONECT C4' 3 C3' C5' H9 CONECT C5' 3 C4' C6' H10 CONECT C6' 3 C5' C7' H11 CONECT C7' 3 C2' C6' H12 CONECT H1 1 C9 CONECT H2 1 C8 CONECT H3 1 C7 CONECT H4 1 N4 CONECT H5 1 N2 CONECT H6 1 N2 CONECT H7 1 N1 CONECT H8 1 C3' CONECT H9 1 C4' CONECT H10 1 C5' CONECT H11 1 C6' CONECT H12 1 C7' END HET 1UE 34 HETNAM 1UE 2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5- HETNAM 2 1UE b]indol-4-one FORMUL 1UE C16 H12 N4 O1 S1 RESIDUE 1UF 50 CONECT OE1 2 CD H1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB H2 H3 CONECT CB 4 CG CA H4 H5 CONECT CA 4 CB C N H6 CONECT C 3 CA O OXT CONECT O 2 C H7 CONECT OXT 1 C CONECT N 3 CA CAV H8 CONECT CAV 3 N OAE CBA CONECT OAE 1 CAV CONECT CBA 3 CAV CAZ CAK CONECT CAZ 3 CBA CL1 CAL CONECT CL1 1 CAZ CONECT CAL 3 CAZ CAY H9 CONECT CAK 3 CBA CAJ H10 CONECT CAJ 3 CAK CAY H11 CONECT CAY 3 CAL CAJ SAS CONECT SAS 2 CAY CBB CONECT CBB 3 SAS CBE CAX CONECT CBE 3 CBB CBC CBD CONECT CBC 3 CBE OAF NAQ CONECT OAF 1 CBC CONECT NAQ 3 CBC CAW H12 CONECT CAW 3 NAQ NAB NAO CONECT NAB 3 CAW H13 H14 CONECT NAO 2 CAW CBD CONECT CBD 3 CBE NAO NAR CONECT NAR 3 CBD CAX H15 CONECT CAX 3 CBB NAR CAA CONECT CAA 4 CAX H16 H17 H18 CONECT H1 1 OE1 CONECT H2 1 CG CONECT H3 1 CG CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 CA CONECT H7 1 O CONECT H8 1 N CONECT H9 1 CAL CONECT H10 1 CAK CONECT H11 1 CAJ CONECT H12 1 NAQ CONECT H13 1 NAB CONECT H14 1 NAB CONECT H15 1 NAR CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA END HET 1UF 50 HETNAM 1UF N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2, HETNAM 2 1UF 3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutami HETNAM 3 1UF c acid FORMUL 1UF C19 H18 Cl1 N5 O6 S1 RESIDUE 1UG 40 CONECT CAG 3 CAE CAR H1 CONECT CAE 3 CAG CAJ H2 CONECT CAJ 3 CAE CAU H3 CONECT CAU 3 CAJ CAI CAX CONECT CAI 3 CAU CAC H4 CONECT CAC 3 CAI CAD H5 CONECT CAD 3 CAC CAL H6 CONECT CAL 3 CAD CAX H7 CONECT CAX 3 CAU CAL CAR CONECT CAR 3 CAG CAX SAP CONECT SAP 2 CAR CAS CONECT CAS 3 SAP CAY CAH CONECT CAY 3 CAS CAZ CAV CONECT CAZ 3 CAY CAT CAW CONECT CAT 3 CAZ OAB NAN CONECT OAB 1 CAT CONECT NAN 3 CAT CAQ H8 CONECT CAQ 3 NAN NAA NAM CONECT NAA 3 CAQ H9 H10 CONECT NAM 2 CAQ CAW CONECT CAW 3 CAZ NAM NAO CONECT NAO 3 CAW CAV H11 CONECT CAV 3 CAY NAO CAK CONECT CAK 3 CAV CAF H12 CONECT CAF 3 CAK CAH H13 CONECT CAH 3 CAS CAF H14 CONECT H1 1 CAG CONECT H2 1 CAE CONECT H3 1 CAJ CONECT H4 1 CAI CONECT H5 1 CAC CONECT H6 1 CAD CONECT H7 1 CAL CONECT H8 1 NAN CONECT H9 1 NAA CONECT H10 1 NAA CONECT H11 1 NAO CONECT H12 1 CAK CONECT H13 1 CAF CONECT H14 1 CAH END HET 1UG 40 HETNAM 1UG 2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[ HETNAM 2 1UG 4,5-b]indol-4-one FORMUL 1UG C20 H14 N4 O1 S1 RESIDUE 1UH 51 CONECT N19 3 C18 H1 H2 CONECT C18 3 N19 C12 N17 CONECT C12 3 C18 O11 C13 CONECT O11 2 C12 C10 CONECT N17 2 C18 C16 CONECT C16 3 N17 C15 H3 CONECT C15 3 C16 C13 C20 CONECT C13 3 C12 C15 C14 CONECT C14 3 C13 C10 H4 CONECT C10 3 O11 C14 C3 CONECT C3 3 C10 C5 C1 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C4 H6 CONECT C4 3 C6 C2 H7 CONECT C1 3 C3 S9 C2 CONECT S9 2 C1 C8 CONECT C8 3 S9 C7 H8 CONECT C7 3 C8 C2 H9 CONECT C2 3 C4 C1 C7 CONECT C20 3 C15 C24 C21 CONECT C24 3 C20 N23 H10 CONECT N23 3 C24 N22 C25 CONECT N22 2 N23 C21 CONECT C21 3 C20 N22 H11 CONECT C25 4 N23 C30 C26 H12 CONECT C30 4 C25 C29 H13 H14 CONECT C29 4 C30 N28 H15 H16 CONECT N28 3 C29 C27 H17 CONECT C27 4 N28 C26 H19 H20 CONECT C26 4 C25 C27 H21 H22 CONECT H1 1 N19 CONECT H2 1 N19 CONECT H3 1 C16 CONECT H4 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C4 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C24 CONECT H11 1 C21 CONECT H12 1 C25 CONECT H13 1 C30 CONECT H14 1 C30 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 N28 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C26 CONECT H22 1 C26 END HET 1UH 51 HETNAM 1UH 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyraz HETNAM 2 1UH ol-4-yl]furo[2,3-c]pyridin-7-amine FORMUL 1UH C23 H21 N5 O1 S1 RESIDUE 1UJ 27 CONECT O2 1 C7 CONECT C7 3 O2 C8 N1 CONECT C8 4 C7 H1 H2 H3 CONECT N1 3 C7 C6 H4 CONECT C6 3 N1 N S CONECT N 2 C6 C5 CONECT S 2 C6 C9 CONECT C9 3 S C5 C10 CONECT C5 3 N C9 C4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C4 C2 H6 CONECT C10 3 C9 C2 H7 CONECT C2 3 C3 C10 C1 CONECT C1 3 C2 O1 O CONECT O1 1 C1 CONECT O 2 C1 C CONECT C 4 O H8 H9 H10 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 N1 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C10 CONECT H8 1 C CONECT H9 1 C CONECT H10 1 C END HET 1UJ 27 HETNAM 1UJ methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate FORMUL 1UJ C11 H10 N2 O3 S1 RESIDUE 1UK 36 CONECT F2 1 C14 CONECT C14 4 F2 F F1 C12 CONECT F 1 C14 CONECT F1 1 C14 CONECT C12 3 C14 C11 C13 CONECT C11 3 C12 N4 N3 CONECT N4 3 C11 H1 H2 CONECT N3 2 C11 C10 CONECT C10 3 N3 C9 H3 CONECT C13 3 C12 C9 H4 CONECT C9 3 C10 C13 C5 CONECT C5 3 C9 C4 C6 CONECT C4 3 C5 N1 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N1 N2 CONECT N1 3 C4 C8 C3 CONECT C3 3 N1 C2 H8 CONECT N2 2 C8 C2 CONECT C2 3 C3 N2 N CONECT N 3 C2 C1 H9 CONECT C1 3 N O C CONECT O 1 C1 CONECT C 4 C1 H10 H11 H12 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H3 1 C10 CONECT H4 1 C13 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C3 CONECT H9 1 N CONECT H10 1 C CONECT H11 1 C CONECT H12 1 C END HET 1UK 36 HETNAM 1UK N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1 HETNAM 2 1UK ,2-a]pyridin-2-yl}acetamide FORMUL 1UK C15 H12 F3 N5 O1 RESIDUE 1UL 54 CONECT O1 1 C1 CONECT C1 3 O1 C23 N1 CONECT C23 4 C1 H1 H2 H3 CONECT N1 3 C1 C22 C2 CONECT C22 4 N1 C21 H4 H5 CONECT C21 4 C22 C4 H6 H7 CONECT C4 4 C21 C3 N2 H8 CONECT C3 4 C4 C2 H9 H10 CONECT C2 4 N1 C3 H11 H12 CONECT N2 3 C4 C7 N3 CONECT C7 3 N2 C6 H13 CONECT C6 3 C7 C5 C8 CONECT C5 3 C6 N3 H14 CONECT N3 2 N2 C5 CONECT C8 3 C6 C14 C9 CONECT C14 3 C8 N4 H15 CONECT N4 2 C14 C13 CONECT C13 3 N4 N5 C12 CONECT N5 3 C13 H16 H17 CONECT C12 3 C13 C9 O2 CONECT C9 3 C8 C12 C10 CONECT O2 2 C12 C11 CONECT C11 3 O2 C10 C15 CONECT C10 3 C9 C11 H18 CONECT C15 3 C11 C20 C16 CONECT C20 3 C15 S C19 CONECT S 2 C20 N7 CONECT N7 2 S N6 CONECT N6 2 N7 C19 CONECT C19 3 C20 N6 C18 CONECT C18 3 C19 C17 H19 CONECT C17 3 C18 C16 H20 CONECT C16 3 C15 C17 H21 CONECT H1 1 C23 CONECT H2 1 C23 CONECT H3 1 C23 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C4 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C7 CONECT H14 1 C5 CONECT H15 1 C14 CONECT H16 1 N5 CONECT H17 1 N5 CONECT H18 1 C10 CONECT H19 1 C18 CONECT H20 1 C17 CONECT H21 1 C16 END HET 1UL 54 HETNAM 1UL 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3 HETNAM 2 1UL -c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanon HETNAM 3 1UL e FORMUL 1UL C23 H21 N7 O2 S1 RESIDUE 1UN 85 CONECT C1 4 C2 C6 C10 H1 CONECT C2 4 C1 C3 C9 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT N7 3 C8 C10 C18 CONECT C8 4 N7 C9 C11 H8 CONECT C9 4 C2 C8 H91 H92 CONECT C10 4 C1 N7 H101 H102 CONECT C11 3 C8 N12 O17 CONECT N12 3 C11 C13 HNC CONECT C13 4 N12 C14 C15 C16 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 C13 H161 H162 H163 CONECT O17 1 C11 CONECT C18 4 N7 C19 H181 H182 CONECT C19 4 C18 C20 O21 H19 CONECT C20 4 C19 N22 C23 H20 CONECT O21 2 C19 HOL CONECT N22 3 C20 C24 HNM CONECT C23 4 C20 S74 H231 H232 CONECT C24 3 N22 O25 C29 CONECT O25 1 C24 CONECT C29 3 C24 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 O38 CONECT C34 3 C29 C33 C39 CONECT O38 2 C33 HO CONECT C39 4 C34 H391 H392 H393 CONECT S74 2 C23 C77 CONECT C77 3 S74 C78 C82 CONECT C78 3 C77 C79 H78 CONECT C79 3 C78 C80 H79 CONECT C80 3 C79 C81 H80 CONECT C81 3 C80 C82 H81 CONECT C82 3 C77 C81 H82 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNC 1 N12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HOL 1 O21 CONECT HNM 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HO 1 O38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H78 1 C78 CONECT H79 1 C79 CONECT H80 1 C80 CONECT H81 1 C81 CONECT H82 1 C82 END HET 1UN 85 HETSYN 1UN NELFINAVIR MESYLATE AG1343 HETNAM 1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHEN HETNAM 2 1UN YL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC HETNAM 3 1UN ACID TERT-BUTYLAMIDE FORMUL 1UN C32 H45 N3 O4 S1 RESIDUE 1UO 51 CONECT O1 2 C2 H1 CONECT C2 4 O1 C4 C9 H2 CONECT C4 4 C2 C5 H3 H4 CONECT C5 4 C4 C6 H5 H6 CONECT C6 4 C5 C8 N10 H7 CONECT C8 4 C6 C9 H8 H9 CONECT C9 4 C2 C8 H10 H11 CONECT N10 3 C6 C11 N14 CONECT C11 3 N10 C12 H12 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 N14 H13 CONECT N14 2 N10 C13 CONECT C15 3 C12 C16 C34 CONECT C16 3 C15 N17 H14 CONECT N17 2 C16 C18 CONECT C18 3 N17 N19 C20 CONECT N19 3 C18 H15 H16 CONECT C20 3 C18 O21 C34 CONECT O21 2 C20 C22 CONECT C22 3 O21 C23 C32 CONECT C23 3 C22 C24 C31 CONECT C24 3 C23 C25 H17 CONECT C25 3 C24 C26 H18 CONECT C26 3 C25 C27 H19 CONECT C27 3 C26 N28 C31 CONECT N28 2 C27 N29 CONECT N29 2 N28 S30 CONECT S30 2 N29 C31 CONECT C31 3 C23 C27 S30 CONECT C32 3 C22 CL3 C34 CONECT CL3 1 C32 CONECT C34 3 C15 C20 C32 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C16 CONECT H15 1 N19 CONECT H16 1 N19 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C26 END HET 1UO 51 HETNAM 1UO trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-ch HETNAM 2 1UO lorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan HETNAM 3 1UO ol FORMUL 1UO C22 H19 Cl1 N6 O2 S1 RESIDUE 1UP 35 CONECT O3 1 C13 CONECT C13 3 O3 N1 C12 CONECT N1 3 C13 H1 H2 CONECT C12 4 C13 O2 H3 H4 CONECT O2 2 C12 C11 CONECT C11 3 O2 C2 C10 CONECT C2 3 C11 O1 C3 CONECT O1 2 C2 C1 CONECT C1 4 O1 H5 H6 H7 CONECT C10 3 C11 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C4 3 C5 C3 H8 CONECT C3 3 C2 C4 H9 CONECT C9 3 C10 C8 H10 CONECT C8 3 C9 C14 C7 CONECT C14 3 C8 N3 N2 CONECT N3 3 C14 H11 H12 CONECT N2 2 C14 H13 CONECT C7 3 C8 C6 H14 CONECT C6 3 C5 C7 H15 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C4 CONECT H9 1 C3 CONECT H10 1 C9 CONECT H11 1 N3 CONECT H12 1 N3 CONECT H13 1 N2 CONECT H14 1 C7 CONECT H15 1 C6 END HET 1UP 35 HETNAM 1UP 2-[(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxy]acetam HETNAM 2 1UP ide FORMUL 1UP C14 H15 N3 O3 RESIDUE 1UQ 32 CONECT C2 3 C6 O1 N3 CONECT O4 2 N3 H1 CONECT C5 4 N3 H2 H3 H4 CONECT C6 4 C2 S7 H5 H6 CONECT C19 3 C15 C17 H7 CONECT C15 3 C19 C14 H8 CONECT C14 3 C15 C13 H9 CONECT C17 3 C19 C16 H10 CONECT C16 3 C17 C13 H11 CONECT C13 3 C14 C16 C8 CONECT C8 4 C13 P9 S7 H12 CONECT P9 4 C8 O12 O11 O10 CONECT O12 2 P9 H13 CONECT O11 1 P9 CONECT O10 2 P9 H14 CONECT S7 2 C6 C8 CONECT O1 1 C2 CONECT N3 3 C2 O4 C5 CONECT H1 1 O4 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C19 CONECT H8 1 C15 CONECT H9 1 C14 CONECT H10 1 C17 CONECT H11 1 C16 CONECT H12 1 C8 CONECT H13 1 O12 CONECT H14 1 O10 END HET 1UQ 32 HETNAM 1UQ [(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(ph HETNAM 2 1UQ enyl)methyl]phosphonic acid FORMUL 1UQ C10 H14 N1 O5 P1 S1 RESIDUE 1UR 30 CONECT CAK 3 CAL CAJ H1 CONECT CAL 3 CAK OAM CAN CONECT OAM 1 CAL CONECT CAN 3 CAL CAO CAS CONECT CAO 3 CAN CAP H2 CONECT CAP 3 CAO CAQ H3 CONECT CAQ 3 CAP CAR H4 CONECT CAR 3 CAQ CAS H5 CONECT CAS 3 CAN CAR OAT CONECT OAT 2 CAS CAJ CONECT CAJ 3 CAK OAT CAG CONECT CAG 3 CAJ CAF CAH CONECT CAF 3 CAG CAE H6 CONECT CAE 3 CAF CAD H7 CONECT CAD 3 CAE CAB CAI CONECT CAB 3 CAD OAC OAA CONECT OAC 1 CAB CONECT OAA 2 CAB H8 CONECT CAI 3 CAD CAH H9 CONECT CAH 3 CAG CAI H10 CONECT H1 1 CAK CONECT H2 1 CAO CONECT H3 1 CAP CONECT H4 1 CAQ CONECT H5 1 CAR CONECT H6 1 CAF CONECT H7 1 CAE CONECT H8 1 OAA CONECT H9 1 CAI CONECT H10 1 CAH END HET 1UR 30 HETNAM 1UR 4-(4-oxo-4H-chromen-2-yl)benzoic acid FORMUL 1UR C16 H10 O4 RESIDUE 1US 42 CONECT C10 4 C09 H1 H2 C11 CONECT C15 3 C20 O14 C16 CONECT C17 3 C16 C18 H4 CONECT C20 3 C15 C19 H5 CONECT C01 3 C02 C06 H6 CONECT C02 3 C01 C03 H7 CONECT C03 3 C02 C04 O14 CONECT C04 3 C03 C05 O13 CONECT C05 3 C04 C06 H8 CONECT C06 3 C01 C05 C07 CONECT C07 4 C06 C08 H9 H10 CONECT C08 4 C07 C09 H11 H3 CONECT C09 4 C10 C08 H12 H16 CONECT O13 2 C04 H13 CONECT O14 2 C15 C03 CONECT C16 3 C15 C17 CL1 CONECT C18 3 C17 C19 H14 CONECT C19 3 C20 C18 H15 CONECT CL1 1 C16 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 C01 CONECT H7 1 C02 CONECT H8 1 C05 CONECT H9 1 C07 CONECT H10 1 C07 CONECT H11 1 C08 CONECT H12 1 C09 CONECT H13 1 O13 CONECT H14 1 C18 CONECT H15 1 C19 CONECT C11 4 C10 C12 H17 H18 CONECT C12 4 C11 H19 H20 H21 CONECT H3 1 C08 CONECT H16 1 C09 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C12 END HET 1US 42 HETNAM 1US 2-(2-chloranylphenoxy)-5-hexyl-phenol FORMUL 1US C18 H21 Cl1 O2 RESIDUE 1UT 35 CONECT CAA 4 NAB H1 H2 H3 CONECT NAB 3 CAA CAC CAD CONECT CAC 4 NAB H4 H5 H6 CONECT CAD 3 NAB CAI CAE CONECT CAI 3 CAD CAH H7 CONECT CAH 3 CAI CAG H8 CONECT CAE 3 CAD CAF H9 CONECT CAF 3 CAE CAG H10 CONECT CAG 3 CAH CAF CAJ CONECT CAJ 3 CAG OAT CAK CONECT OAT 2 CAJ CAS CONECT CAS 3 OAT CAR CAN CONECT CAR 3 CAS CAQ H11 CONECT CAQ 3 CAR CAP H12 CONECT CAP 3 CAQ CAO H13 CONECT CAO 3 CAP CAN H14 CONECT CAN 3 CAS CAO CAL CONECT CAL 3 CAN OAM CAK CONECT OAM 1 CAL CONECT CAK 3 CAJ CAL H15 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAI CONECT H8 1 CAH CONECT H9 1 CAE CONECT H10 1 CAF CONECT H11 1 CAR CONECT H12 1 CAQ CONECT H13 1 CAP CONECT H14 1 CAO CONECT H15 1 CAK END HET 1UT 35 HETNAM 1UT 2-[4-(dimethylamino)phenyl]-4H-chromen-4-one FORMUL 1UT C17 H15 N1 O2 RESIDUE 1UV 47 CONECT N01 3 C02 C05 C13 CONECT C02 4 N01 C03 C04 H021 CONECT C03 4 C02 C04 H032 H031 CONECT C04 4 C02 C03 H042 H041 CONECT C05 3 N01 C06 H051 CONECT C06 3 C05 C07 C10 CONECT C07 3 C06 O08 O09 CONECT O08 2 C07 H1 CONECT O09 1 C07 CONECT C10 3 C06 O11 C12 CONECT O11 1 C10 CONECT C12 3 C10 C13 C27 CONECT C13 3 N01 C12 C14 CONECT C14 3 C13 C15 C24 CONECT C15 4 C14 O16 H152 H151 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 N19 C22 H181 CONECT N19 3 C18 C20 C24 CONECT C20 4 N19 C21 H202 H201 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C18 C21 N23 H221 CONECT N23 3 C22 H231 H232 CONECT C24 3 C14 N19 C25 CONECT C25 3 C24 F26 C27 CONECT F26 1 C25 CONECT C27 3 C12 C25 H271 CONECT H021 1 C02 CONECT H032 1 C03 CONECT H031 1 C03 CONECT H042 1 C04 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H1 1 O08 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H271 1 C27 END HET 1UV 47 HETNAM 1UV (3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5, HETNAM 2 1UV 6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepin HETNAM 3 1UV o[5,6-h]quinoline-11-carboxylic acid FORMUL 1UV C19 H20 F1 N3 O4 RESIDUE 1UW 36 CONECT CAV 4 CAS H1 H2 H3 CONECT CAS 4 CAV OAP H4 H5 CONECT OAP 2 CAS CAG CONECT CAG 3 OAP OAK CAI CONECT OAK 1 CAG CONECT CAI 3 CAG CAO CAN CONECT CAO 3 CAI CAM H6 CONECT CAM 3 CAO CAH H7 CONECT CAN 3 CAI CAL H8 CONECT CAL 3 CAN CAH H9 CONECT CAH 3 CAM CAL CAA CONECT CAA 3 CAH OAC CAB CONECT OAC 2 CAA CAF CONECT CAF 3 OAC CAR CAE CONECT CAR 3 CAF CAU H10 CONECT CAU 3 CAR CAT H11 CONECT CAT 3 CAU CAQ H12 CONECT CAQ 3 CAT CAE H13 CONECT CAE 3 CAF CAQ CAD CONECT CAD 3 CAE OAJ CAB CONECT OAJ 1 CAD CONECT CAB 3 CAA CAD H14 CONECT H1 1 CAV CONECT H2 1 CAV CONECT H3 1 CAV CONECT H4 1 CAS CONECT H5 1 CAS CONECT H6 1 CAO CONECT H7 1 CAM CONECT H8 1 CAN CONECT H9 1 CAL CONECT H10 1 CAR CONECT H11 1 CAU CONECT H12 1 CAT CONECT H13 1 CAQ CONECT H14 1 CAB END HET 1UW 36 HETNAM 1UW ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate FORMUL 1UW C18 H14 O4 RESIDUE 1UX 61 CONECT CAC 4 CBF H1 H2 H3 CONECT CBF 4 CAC CAD OAG CAN CONECT CAD 4 CBF H4 H5 H6 CONECT OAG 2 CBF H7 CONECT CAN 4 CBF OAT H8 H9 CONECT OAT 2 CAN CBB CONECT CBB 3 OAT CAK CBA CONECT CAK 3 CBB CAY H10 CONECT CBA 3 CBB OAS CAI CONECT OAS 2 CBA CAB CONECT CAB 4 OAS H11 H12 H13 CONECT CAI 3 CBA CAH H14 CONECT CAH 3 CAI CAY H15 CONECT CAY 3 CAK CAH CBE CONECT CBE 3 CAY NAR SAV CONECT NAR 2 CBE CBC CONECT SAV 2 CBE CBD CONECT CBD 3 SAV CAM CBC CONECT CAM 4 CBD CAL H16 H17 CONECT CAL 4 CAM CAA H18 H19 CONECT CAA 4 CAL H20 H21 H22 CONECT CBC 3 NAR CBD CAO CONECT CAO 4 CBC SAU H23 H24 CONECT SAU 2 CAO C2 CONECT C2 3 SAU N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAE C5 CONECT NAE 3 C6 H25 H26 CONECT C5 3 C6 C4 H27 CONECT C4 3 N3 C5 NAF CONECT NAF 3 C4 H28 H29 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 CAD CONECT H7 1 OAG CONECT H8 1 CAN CONECT H9 1 CAN CONECT H10 1 CAK CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAB CONECT H14 1 CAI CONECT H15 1 CAH CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 CAL CONECT H19 1 CAL CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAO CONECT H24 1 CAO CONECT H25 1 NAE CONECT H26 1 NAE CONECT H27 1 C5 CONECT H28 1 NAF CONECT H29 1 NAF END HET 1UX 61 HETNAM 1UX 1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5 HETNAM 2 1UX -propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpro HETNAM 3 1UX pan-2-ol FORMUL 1UX C22 H29 N5 O3 S2 RESIDUE 1UZ 28 CONECT CAC 3 CAB CAD H1 CONECT CAB 3 CAC OAA CAK CONECT OAA 1 CAB CONECT CAK 3 CAB CAJ CAF CONECT CAJ 3 CAK CAI H2 CONECT CAI 3 CAJ CAH H3 CONECT CAH 3 CAI CAG H4 CONECT CAG 3 CAH CAF H5 CONECT CAF 3 CAK CAG OAE CONECT OAE 2 CAF CAD CONECT CAD 3 CAC OAE CAL CONECT CAL 3 CAD CAM CAQ CONECT CAM 3 CAL CAN H6 CONECT CAN 3 CAM CAO H7 CONECT CAO 3 CAN CAR CAP CONECT CAR 2 CAO NAS CONECT NAS 1 CAR CONECT CAP 3 CAO CAQ H8 CONECT CAQ 3 CAL CAP H9 CONECT H1 1 CAC CONECT H2 1 CAJ CONECT H3 1 CAI CONECT H4 1 CAH CONECT H5 1 CAG CONECT H6 1 CAM CONECT H7 1 CAN CONECT H8 1 CAP CONECT H9 1 CAQ END HET 1UZ 28 HETNAM 1UZ 4-(4-oxo-4H-chromen-2-yl)benzonitrile FORMUL 1UZ C16 H9 N1 O2 RESIDUE 1V0 29 CONECT CAC 3 CAE CAA H1 CONECT CAE 3 CAC OAL CAF CONECT OAL 1 CAE CONECT CAF 3 CAE CAQ CAG CONECT CAQ 3 CAF CAS H2 CONECT CAS 3 CAQ CAT H3 CONECT CAT 3 CAS CAR H4 CONECT CAR 3 CAT CAG H5 CONECT CAG 3 CAF CAR OAD CONECT OAD 2 CAG CAA CONECT CAA 3 CAC OAD CAI CONECT CAI 3 CAA CAO CAP CONECT CAO 3 CAI CAM H6 CONECT CAM 3 CAO CAH H7 CONECT CAH 3 CAM NAB CAN CONECT NAB 3 CAH OAK OAJ CONECT OAK 1 NAB CONECT OAJ 1 NAB CONECT CAN 3 CAH CAP H8 CONECT CAP 3 CAI CAN H9 CONECT H1 1 CAC CONECT H2 1 CAQ CONECT H3 1 CAS CONECT H4 1 CAT CONECT H5 1 CAR CONECT H6 1 CAO CONECT H7 1 CAM CONECT H8 1 CAN CONECT H9 1 CAP END HET 1V0 29 HETNAM 1V0 2-(4-nitrophenyl)-4H-chromen-4-one FORMUL 1V0 C15 H9 N1 O4 RESIDUE 1V1 27 CONECT CAB 3 CAD CAA H1 CONECT CAD 3 CAB OAH CAE CONECT OAH 1 CAD CONECT CAE 3 CAD CAO CAF CONECT CAO 3 CAE CAQ H2 CONECT CAQ 3 CAO CAR H3 CONECT CAR 3 CAQ CAP H4 CONECT CAP 3 CAR CAF H5 CONECT CAF 3 CAE CAP OAC CONECT OAC 2 CAF CAA CONECT CAA 3 CAB OAC CAG CONECT CAG 3 CAA CAI CAJ CONECT CAI 3 CAG CAM H6 CONECT CAM 3 CAI CAK H7 CONECT CAK 3 CAM CL1 CAL CONECT CL1 1 CAK CONECT CAL 3 CAK CAJ H8 CONECT CAJ 3 CAG CAL H9 CONECT H1 1 CAB CONECT H2 1 CAO CONECT H3 1 CAQ CONECT H4 1 CAR CONECT H5 1 CAP CONECT H6 1 CAI CONECT H7 1 CAM CONECT H8 1 CAL CONECT H9 1 CAJ END HET 1V1 27 HETNAM 1V1 2-(4-chlorophenyl)-4H-chromen-4-one FORMUL 1V1 C15 H9 Cl1 O2 RESIDUE 1V2 56 CONECT C13 3 C14 C12 H1 CONECT C14 3 C13 CL1 C15 CONECT CL1 1 C14 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C15 C17 H2 CONECT C17 3 C16 C12 H3 CONECT C12 3 C13 C17 C11 CONECT C11 3 C12 N3 C10 CONECT N3 2 C11 C9 CONECT C10 3 C11 S1 H4 CONECT S1 2 C10 C9 CONECT C9 3 N3 S1 N1 CONECT N1 3 C9 C1 H5 CONECT C1 3 N1 C3 C2 CONECT C3 3 C1 C5 H6 CONECT C5 3 C3 C6 H7 CONECT C2 3 C1 C4 H8 CONECT C4 3 C2 C6 H9 CONECT C6 3 C5 C4 C7 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 N2 H12 H13 CONECT N2 3 C8 C22 C18 CONECT C22 4 N2 C21 H15 H16 CONECT C21 4 C22 C20 H17 H18 CONECT C20 4 C21 O2 C19 H19 CONECT O2 2 C20 H20 CONECT C19 4 C20 C18 H21 H22 CONECT C18 4 N2 C19 C23 H23 CONECT C23 4 C18 O1 H24 H25 CONECT O1 2 C23 H26 CONECT H1 1 C13 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 C10 CONECT H5 1 N1 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C2 CONECT H9 1 C4 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C20 CONECT H20 1 O2 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C18 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 O1 END HET 1V2 56 HETNAM 1V2 (2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2- HETNAM 2 1V2 yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol FORMUL 1V2 C23 H25 Cl2 N3 O2 S1 RESIDUE 1V3 27 CONECT CAB 3 CAD CAA H1 CONECT CAD 3 CAB OAI CAC CONECT OAI 1 CAD CONECT CAC 3 CAD CAG CAF CONECT CAG 3 CAC CAK H2 CONECT CAK 3 CAG CL1 CAL CONECT CL1 1 CAK CONECT CAL 3 CAK CAJ H3 CONECT CAJ 3 CAL CAF H4 CONECT CAF 3 CAC CAJ OAE CONECT OAE 2 CAF CAA CONECT CAA 3 CAB OAE CAH CONECT CAH 3 CAA CAN CAO CONECT CAN 3 CAH CAP H5 CONECT CAP 3 CAN CAR H6 CONECT CAR 3 CAP CAQ H7 CONECT CAQ 3 CAR CAO H8 CONECT CAO 3 CAH CAQ H9 CONECT H1 1 CAB CONECT H2 1 CAG CONECT H3 1 CAL CONECT H4 1 CAJ CONECT H5 1 CAN CONECT H6 1 CAP CONECT H7 1 CAR CONECT H8 1 CAQ CONECT H9 1 CAO END HET 1V3 27 HETNAM 1V3 6-chloro-2-phenyl-4H-chromen-4-one FORMUL 1V3 C15 H9 Cl1 O2 RESIDUE 1V4 27 CONECT CAB 3 CAD CAA H1 CONECT CAD 3 CAB OAI CAC CONECT OAI 1 CAD CONECT CAC 3 CAD CAG CAF CONECT CAG 3 CAC CAK H2 CONECT CAK 3 CAG F1 CAL CONECT F1 1 CAK CONECT CAL 3 CAK CAJ H3 CONECT CAJ 3 CAL CAF H4 CONECT CAF 3 CAC CAJ OAE CONECT OAE 2 CAF CAA CONECT CAA 3 CAB OAE CAH CONECT CAH 3 CAA CAN CAO CONECT CAN 3 CAH CAP H5 CONECT CAP 3 CAN CAR H6 CONECT CAR 3 CAP CAQ H7 CONECT CAQ 3 CAR CAO H8 CONECT CAO 3 CAH CAQ H9 CONECT H1 1 CAB CONECT H2 1 CAG CONECT H3 1 CAL CONECT H4 1 CAJ CONECT H5 1 CAN CONECT H6 1 CAP CONECT H7 1 CAR CONECT H8 1 CAQ CONECT H9 1 CAO END HET 1V4 27 HETNAM 1V4 6-fluoro-2-phenyl-4H-chromen-4-one FORMUL 1V4 C15 H9 F1 O2 RESIDUE 1V5 60 CONECT F60 1 C53 CONECT C53 3 F60 C52 C54 CONECT C52 3 C53 C51 H57 CONECT C51 3 C52 C50 H56 CONECT C54 3 C53 C55 H58 CONECT C55 3 C54 C50 H59 CONECT C50 3 C51 C55 C16 CONECT C16 4 C50 C47 C31 N48 CONECT C47 4 C16 C31 H12 H15 CONECT C31 4 C16 C47 H9 H1 CONECT N48 3 C16 C27 H49 CONECT C27 3 N48 O30 C39 CONECT O30 1 C27 CONECT C39 3 C27 C45 C40 CONECT C45 3 C39 C37 H38 CONECT C37 3 C45 C33 H23 CONECT C40 3 C39 C32 H24 CONECT C32 3 C40 N41 C33 CONECT N41 3 C32 C44 C18 CONECT C44 3 N41 N28 C43 CONECT N28 2 C44 C46 CONECT C46 3 N28 C18 H25 CONECT C18 3 N41 C46 H22 CONECT C43 3 C44 N42 N34 CONECT N42 2 C43 C33 CONECT C33 3 C37 C32 N42 CONECT N34 3 C43 C26 H14 CONECT C26 4 N34 C35 C21 H10 CONECT C35 4 C26 C19 H8 H13 CONECT C19 4 C35 C20 H29 H7 CONECT C21 4 C26 C36 H2 H5 CONECT C36 4 C21 C20 H3 H6 CONECT C20 4 C19 C36 O17 H4 CONECT O17 2 C20 H11 CONECT H57 1 C52 CONECT H56 1 C51 CONECT H58 1 C54 CONECT H59 1 C55 CONECT H12 1 C47 CONECT H15 1 C47 CONECT H9 1 C31 CONECT H1 1 C31 CONECT H49 1 N48 CONECT H38 1 C45 CONECT H23 1 C37 CONECT H24 1 C40 CONECT H25 1 C46 CONECT H22 1 C18 CONECT H14 1 N34 CONECT H10 1 C26 CONECT H8 1 C35 CONECT H13 1 C35 CONECT H29 1 C19 CONECT H7 1 C19 CONECT H2 1 C21 CONECT H5 1 C21 CONECT H3 1 C36 CONECT H6 1 C36 CONECT H4 1 C20 CONECT H11 1 O17 END HET 1V5 60 HETNAM 1V5 N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycy HETNAM 2 1V5 clohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide FORMUL 1V5 C26 H26 F1 N5 O2 RESIDUE 1V6 33 CONECT CAE 3 CAC CAO H1 CONECT CAC 3 CAE CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAF H4 CONECT CAF 3 CAD CAO H5 CONECT CAO 3 CAE CAF CAL CONECT CAL 4 CAO CAP H6 H7 CONECT CAP 3 CAL CAH CAG CONECT CAH 3 CAP CAJ H8 CONECT CAJ 3 CAH CAQ H9 CONECT CAG 3 CAP CAI H10 CONECT CAI 3 CAG CAQ H11 CONECT CAQ 3 CAJ CAI CAS CONECT CAS 3 CAQ NAM CAK CONECT NAM 2 CAS CAR CONECT CAR 3 NAM NAA SAN CONECT NAA 3 CAR H12 H13 CONECT SAN 2 CAR CAK CONECT CAK 3 CAS SAN H14 CONECT H1 1 CAE CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAF CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAH CONECT H9 1 CAJ CONECT H10 1 CAG CONECT H11 1 CAI CONECT H12 1 NAA CONECT H13 1 NAA CONECT H14 1 CAK END HET 1V6 33 HETNAM 1V6 4-(4-benzylphenyl)-1,3-thiazol-2-amine FORMUL 1V6 C16 H14 N2 S1 RESIDUE 1V8 30 CONECT CAI 3 CAH CAG H1 CONECT CAH 3 CAI OAK CAJ CONECT OAK 2 CAH CAM CONECT CAM 4 OAK OAL H2 H3 CONECT OAL 2 CAM CAJ CONECT CAJ 3 CAH OAL CAP CONECT CAP 3 CAJ CAO H4 CONECT CAO 3 CAP CAG H5 CONECT CAG 3 CAI CAO CAA CONECT CAA 3 CAG OAC CAB CONECT OAC 2 CAA CAF CONECT CAF 3 OAC CAR CAE CONECT CAR 3 CAF CAT H6 CONECT CAT 3 CAR CAS H7 CONECT CAS 3 CAT CAQ H8 CONECT CAQ 3 CAS CAE H9 CONECT CAE 3 CAF CAQ CAD CONECT CAD 3 CAE OAN CAB CONECT OAN 1 CAD CONECT CAB 3 CAA CAD H10 CONECT H1 1 CAI CONECT H2 1 CAM CONECT H3 1 CAM CONECT H4 1 CAP CONECT H5 1 CAO CONECT H6 1 CAR CONECT H7 1 CAT CONECT H8 1 CAS CONECT H9 1 CAQ CONECT H10 1 CAB END HET 1V8 30 HETNAM 1V8 2-(1,3-benzodioxol-5-yl)-4H-chromen-4-one FORMUL 1V8 C16 H10 O4 RESIDUE 1V9 46 CONECT CAI 3 CAE CAT H1 CONECT CAE 3 CAI CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAJ H4 CONECT CAJ 3 CAF CAT H5 CONECT CAT 3 CAI CAJ CAY CONECT CAY 4 CAT CAM NAQ H6 CONECT CAM 4 CAY CAA H7 H8 CONECT CAA 4 CAM H9 H10 H11 CONECT NAQ 3 CAY CAS H12 CONECT CAS 3 NAQ OAB CAN CONECT OAB 1 CAS CONECT CAN 4 CAS CAO H13 H14 CONECT CAO 4 CAN CAU H15 H16 CONECT CAU 3 CAO NAP NAR CONECT NAP 2 CAU CAW CONECT CAW 3 NAP CAK CAX CONECT CAK 3 CAW CAG H17 CONECT CAG 3 CAK CAH H18 CONECT CAH 3 CAG CAL H19 CONECT CAL 3 CAH CAX H20 CONECT CAX 3 CAW CAL CAV CONECT CAV 3 CAX OAC NAR CONECT OAC 1 CAV CONECT NAR 3 CAU CAV H21 CONECT H1 1 CAI CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAJ CONECT H6 1 CAY CONECT H7 1 CAM CONECT H8 1 CAM CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 NAQ CONECT H13 1 CAN CONECT H14 1 CAN CONECT H15 1 CAO CONECT H16 1 CAO CONECT H17 1 CAK CONECT H18 1 CAG CONECT H19 1 CAH CONECT H20 1 CAL CONECT H21 1 NAR END HET 1V9 46 HETNAM 1V9 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpr HETNAM 2 1V9 opyl]propanamide FORMUL 1V9 C20 H21 N3 O2 RESIDUE 1VA 47 CONECT CAI 3 CAE CAU H1 CONECT CAE 3 CAI CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAJ H4 CONECT CAJ 3 CAF CAU H5 CONECT CAU 3 CAI CAJ CAP CONECT CAP 4 CAU CAZ H6 H7 CONECT CAZ 4 CAP CAM NAR H8 CONECT CAM 4 CAZ OAC H9 H10 CONECT OAC 2 CAM H11 CONECT NAR 3 CAZ CAT H12 CONECT CAT 3 NAR OAA CAN CONECT OAA 1 CAT CONECT CAN 4 CAT CAO H13 H14 CONECT CAO 4 CAN CAV H15 H16 CONECT CAV 3 CAO NAQ NAS CONECT NAQ 2 CAV CAX CONECT CAX 3 NAQ CAK CAY CONECT CAK 3 CAX CAG H17 CONECT CAG 3 CAK CAH H18 CONECT CAH 3 CAG CAL H19 CONECT CAL 3 CAH CAY H20 CONECT CAY 3 CAX CAL CAW CONECT CAW 3 CAY OAB NAS CONECT OAB 1 CAW CONECT NAS 3 CAV CAW H21 CONECT H1 1 CAI CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAJ CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAZ CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 OAC CONECT H12 1 NAR CONECT H13 1 CAN CONECT H14 1 CAN CONECT H15 1 CAO CONECT H16 1 CAO CONECT H17 1 CAK CONECT H18 1 CAG CONECT H19 1 CAH CONECT H20 1 CAL CONECT H21 1 NAS END HET 1VA 47 HETNAM 1VA N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dih HETNAM 2 1VA ydroquinazolin-2-yl)propanamide FORMUL 1VA C20 H21 N3 O3 RESIDUE 1VB 48 CONECT CAI 3 CAK CAU H1 CONECT CAK 3 CAI CAV H2 CONECT CAV 3 CAK SBB CAL CONECT SBB 4 CAV OAE OAF NAB CONECT OAE 1 SBB CONECT OAF 1 SBB CONECT NAB 3 SBB H3 H4 CONECT CAL 3 CAV CAJ H5 CONECT CAJ 3 CAL CAU H6 CONECT CAU 3 CAI CAJ CBA CONECT CBA 4 CAU CAA NAR H7 CONECT CAA 4 CBA H8 H9 H10 CONECT NAR 3 CBA CAT H11 CONECT CAT 3 NAR OAC CAO CONECT OAC 1 CAT CONECT CAO 4 CAT CAP H12 H13 CONECT CAP 4 CAO CAW H14 H15 CONECT CAW 3 CAP NAQ NAS CONECT NAQ 2 CAW CAY CONECT CAY 3 NAQ CAM CAZ CONECT CAM 3 CAY CAG H16 CONECT CAG 3 CAM CAH H17 CONECT CAH 3 CAG CAN H18 CONECT CAN 3 CAH CAZ H19 CONECT CAZ 3 CAY CAN CAX CONECT CAX 3 CAZ OAD NAS CONECT OAD 1 CAX CONECT NAS 3 CAW CAX H20 CONECT H1 1 CAI CONECT H2 1 CAK CONECT H3 1 NAB CONECT H4 1 NAB CONECT H5 1 CAL CONECT H6 1 CAJ CONECT H7 1 CBA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 NAR CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 CAM CONECT H17 1 CAG CONECT H18 1 CAH CONECT H19 1 CAN CONECT H20 1 NAS END HET 1VB 48 HETNAM 1VB 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfa HETNAM 2 1VB moylphenyl)ethyl]propanamide FORMUL 1VB C19 H20 N4 O4 S1 RESIDUE 1VC 49 CONECT CD1 3 CE1 CG H1 CONECT CE1 3 CD1 CZ H2 CONECT CZ 3 CE1 CE2 H3 CONECT CE2 3 CZ CD2 H4 CONECT CD2 3 CE2 CG H5 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA H6 H7 CONECT CA 4 CB C N H8 CONECT C 3 CA O OAT CONECT O 1 C CONECT OAT 2 C CAA CONECT CAA 4 OAT H9 H10 H11 CONECT N 3 CA CAU H12 CONECT CAU 3 N OAB CAN CONECT OAB 1 CAU CONECT CAN 4 CAU CAO H13 H14 CONECT CAO 4 CAN CAX H15 H16 CONECT CAX 3 CAO NAQ NAS CONECT NAQ 2 CAX CAZ CONECT CAZ 3 NAQ CAL CBA CONECT CAL 3 CAZ CAH H17 CONECT CAH 3 CAL CAI H18 CONECT CAI 3 CAH CAM H19 CONECT CAM 3 CAI CBA H20 CONECT CBA 3 CAZ CAM CAY CONECT CAY 3 CBA OAD NAS CONECT OAD 1 CAY CONECT NAS 3 CAX CAY H21 CONECT H1 1 CD1 CONECT H2 1 CE1 CONECT H3 1 CZ CONECT H4 1 CE2 CONECT H5 1 CD2 CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CA CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 N CONECT H13 1 CAN CONECT H14 1 CAN CONECT H15 1 CAO CONECT H16 1 CAO CONECT H17 1 CAL CONECT H18 1 CAH CONECT H19 1 CAI CONECT H20 1 CAM CONECT H21 1 NAS END HET 1VC 49 HETNAM 1VC methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl HETNAM 2 1VC ]-L-phenylalaninate FORMUL 1VC C21 H21 N3 O4 RESIDUE 1VD 50 CONECT CAM 3 CAF NBC H1 CONECT CAF 3 CAM NAQ H2 CONECT NAQ 2 CAF CAN CONECT CAN 3 NAQ NBC H3 CONECT NBC 3 CAM CAN CAW CONECT CAW 3 NBC CAJ CAI CONECT CAJ 3 CAW CAH H4 CONECT CAH 3 CAJ CAV H5 CONECT CAI 3 CAW CAG H6 CONECT CAG 3 CAI CAV H7 CONECT CAV 3 CAH CAG CBB CONECT CBB 4 CAV CAA NAS H8 CONECT CAA 4 CBB H9 H10 H11 CONECT NAS 3 CBB CAU H12 CONECT CAU 3 NAS OAB CAO CONECT OAB 1 CAU CONECT CAO 4 CAU CAP H13 H14 CONECT CAP 4 CAO CAX H15 H16 CONECT CAX 3 CAP NAR NAT CONECT NAR 2 CAX CAZ CONECT CAZ 3 NAR CAK CBA CONECT CAK 3 CAZ CAD H17 CONECT CAD 3 CAK CAE H18 CONECT CAE 3 CAD CAL H19 CONECT CAL 3 CAE CBA H20 CONECT CBA 3 CAZ CAL CAY CONECT CAY 3 CBA OAC NAT CONECT OAC 1 CAY CONECT NAT 3 CAX CAY H21 CONECT H1 1 CAM CONECT H2 1 CAF CONECT H3 1 CAN CONECT H4 1 CAJ CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAG CONECT H8 1 CBB CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 NAS CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAP CONECT H16 1 CAP CONECT H17 1 CAK CONECT H18 1 CAD CONECT H19 1 CAE CONECT H20 1 CAL CONECT H21 1 NAT END HET 1VD 50 HETNAM 1VD N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3 HETNAM 2 1VD ,4-dihydroquinazolin-2-yl)propanamide FORMUL 1VD C22 H21 N5 O2 RESIDUE 1VE 38 CONECT C2 3 C6 N1 N3 CONECT C6 3 C2 C7 N5 CONECT C7 3 C6 O8 C9 CONECT C10 3 C11 C9 H29 CONECT C11 3 C10 C12 H30 CONECT C12 3 C11 C13 H31 CONECT C13 3 C12 C26 O14 CONECT C15 4 C16 O14 H33 H32 CONECT C16 3 C15 N17 N24 CONECT C19 3 C18 C20 H34 CONECT C21 3 C22 C20 H36 CONECT C22 3 C21 C23 H37 CONECT C23 3 C22 C18 N24 CONECT C26 3 C13 C9 H38 CONECT N1 3 C2 H28 H27 CONECT N3 2 C2 O4 CONECT O4 2 N3 N5 CONECT N5 2 C6 O4 CONECT O8 1 C7 CONECT C9 3 C7 C10 C26 CONECT O14 2 C13 C15 CONECT N17 2 C16 C18 CONECT C18 3 C19 C23 N17 CONECT C20 3 C19 C21 H35 CONECT N24 3 C16 C23 H25 CONECT H29 1 C10 CONECT H30 1 C11 CONECT H31 1 C12 CONECT H33 1 C15 CONECT H32 1 C15 CONECT H34 1 C19 CONECT H36 1 C21 CONECT H37 1 C22 CONECT H38 1 C26 CONECT H28 1 N1 CONECT H27 1 N1 CONECT H35 1 C20 CONECT H25 1 N24 END HET 1VE 38 HETNAM 1VE (4-azanyl-1,2,5-oxadiazol-3-yl)-[3-(1H-benzimidazol-2-y HETNAM 2 1VE lmethoxy)phenyl]methanone FORMUL 1VE C17 H13 N5 O3 RESIDUE 1VF 46 CONECT CAD 4 CAC NAE H1 H2 CONECT CAC 4 CAD NAB H3 H4 CONECT NAB 3 CAC CAA CAG CONECT CAA 4 NAB H6 H7 H8 CONECT CAG 4 NAB CAF H9 H10 CONECT CAF 4 CAG NAE H11 H12 CONECT NAE 3 CAD CAF CAH CONECT CAH 3 NAE OAI CAJ CONECT OAI 1 CAH CONECT CAJ 3 CAH CAO CAK CONECT CAO 3 CAJ CAN H13 CONECT CAN 3 CAO CAM H14 CONECT CAK 3 CAJ CAL H15 CONECT CAL 3 CAK CAM H16 CONECT CAM 3 CAN CAL CAP CONECT CAP 3 CAM OAZ CAQ CONECT OAZ 2 CAP CAY CONECT CAY 3 OAZ CAX CAT CONECT CAX 3 CAY CAW H17 CONECT CAW 3 CAX CAV H18 CONECT CAV 3 CAW CAU H19 CONECT CAU 3 CAV CAT H20 CONECT CAT 3 CAY CAU CAR CONECT CAR 3 CAT OAS CAQ CONECT OAS 1 CAR CONECT CAQ 3 CAP CAR H21 CONECT H1 1 CAD CONECT H2 1 CAD CONECT H3 1 CAC CONECT H4 1 CAC CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAG CONECT H10 1 CAG CONECT H11 1 CAF CONECT H12 1 CAF CONECT H13 1 CAO CONECT H14 1 CAN CONECT H15 1 CAK CONECT H16 1 CAL CONECT H17 1 CAX CONECT H18 1 CAW CONECT H19 1 CAV CONECT H20 1 CAU CONECT H21 1 CAQ END HET 1VF 46 HETNAM 1VF 2-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-4H-chrom HETNAM 2 1VF en-4-one FORMUL 1VF C21 H20 N2 O3 RESIDUE 1VG 32 CONECT CAC 3 CAB CAD H1 CONECT CAB 3 CAC OAA CAK CONECT OAA 1 CAB CONECT CAK 3 CAB CAJ CAF CONECT CAJ 3 CAK CAI H3 CONECT CAI 3 CAJ CAH H4 CONECT CAH 3 CAI CAG H5 CONECT CAG 3 CAH CAF H6 CONECT CAF 3 CAK CAG OAE CONECT OAE 2 CAF CAD CONECT CAD 3 CAC OAE CAL CONECT CAL 3 CAD CAQ CAM CONECT CAQ 3 CAL CAP H8 CONECT CAP 3 CAQ CAO H9 CONECT CAM 3 CAL CAN H10 CONECT CAN 3 CAM CAO H11 CONECT CAO 3 CAP CAN CAR CONECT CAR 3 CAO NAV NAS CONECT NAV 3 CAR NAU H12 CONECT NAU 2 NAV NAT CONECT NAT 2 NAU NAS CONECT NAS 2 CAR NAT CONECT H1 1 CAC CONECT H3 1 CAJ CONECT H4 1 CAI CONECT H5 1 CAH CONECT H6 1 CAG CONECT H8 1 CAQ CONECT H9 1 CAP CONECT H10 1 CAM CONECT H11 1 CAN CONECT H12 1 NAV END HET 1VG 32 HETNAM 1VG 2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one FORMUL 1VG C16 H10 N4 O2 RESIDUE 1VJ 34 CONECT C1 4 C2 H22 H24 H23 CONECT C2 4 C1 O3 H25 H26 CONECT C6 4 C4 O7 H28 H27 CONECT C8 3 C13 O7 C9 CONECT C10 3 C11 C9 H30 CONECT C11 3 C10 C12 H31 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H32 CONECT C14 3 C12 C16 O15 CONECT C16 3 C14 N17 C20 CONECT O3 2 C2 C4 CONECT C4 3 C6 O3 O5 CONECT O5 1 C4 CONECT O7 2 C6 C8 CONECT C9 3 C8 C10 H29 CONECT O15 1 C14 CONECT N17 2 C16 O18 CONECT O18 2 N17 N19 CONECT N19 2 O18 C20 CONECT C20 3 C16 N19 N21 CONECT N21 3 C20 H34 H33 CONECT H22 1 C1 CONECT H24 1 C1 CONECT H23 1 C1 CONECT H25 1 C2 CONECT H26 1 C2 CONECT H28 1 C6 CONECT H27 1 C6 CONECT H30 1 C10 CONECT H31 1 C11 CONECT H32 1 C13 CONECT H29 1 C9 CONECT H34 1 N21 CONECT H33 1 N21 END HET 1VJ 34 HETNAM 1VJ ethyl 2-[3-[(4-azanyl-1,2,5-oxadiazol-3-yl)carbonyl]phe HETNAM 2 1VJ noxy]ethanoate FORMUL 1VJ C13 H13 N3 O5 RESIDUE 1VK 21 CONECT C2 3 C6 N1 N3 CONECT C6 3 C2 C7 N5 CONECT C7 3 C6 O8 C9 CONECT C10 3 C11 C9 H17 CONECT C11 3 C10 C12 H18 CONECT C12 3 C11 C13 H19 CONECT C13 3 C12 C14 H20 CONECT C14 3 C13 C9 H21 CONECT N1 3 C2 H15 H16 CONECT N3 2 C2 O4 CONECT O4 2 N3 N5 CONECT N5 2 C6 O4 CONECT O8 1 C7 CONECT C9 3 C7 C10 C14 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H15 1 N1 CONECT H16 1 N1 END HET 1VK 21 HETNAM 1VK (4-azanyl-1,2,5-oxadiazol-3-yl)-phenyl-methanone FORMUL 1VK C9 H7 N3 O2 RESIDUE 1VL 51 CONECT O10 1 C8 CONECT C8 3 O10 C7 N9 CONECT C7 4 C8 O11 C6 H1 CONECT O11 2 C7 H2 CONECT N9 3 C8 C5 C12 CONECT C5 3 N9 C4 C6 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C2 H4 CONECT C2 3 C3 C1 H5 CONECT C1 3 C2 C6 H6 CONECT C6 3 C7 C5 C1 CONECT C12 4 N9 N13 H7 H8 CONECT N13 3 C12 C14 C18 CONECT C14 4 N13 C15 H10 H11 CONECT C15 4 C14 N16 H12 H13 CONECT N16 3 C15 C17 C19 CONECT C17 4 N16 C18 H16 H17 CONECT C18 4 N13 C17 H18 H19 CONECT H1 1 C7 CONECT H2 1 O11 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C18 CONECT C19 4 N16 C20 H9 H14 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H15 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 C24 O28 CONECT C24 3 C23 C25 O27 CONECT C25 3 C20 C24 H21 CONECT O27 2 C24 C26 CONECT O28 2 C23 C26 CONECT C26 4 O27 O28 H22 H23 CONECT H9 1 C19 CONECT H14 1 C19 CONECT H15 1 C21 CONECT H20 1 C22 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C26 END HET 1VL 51 HETNAM 1VL (3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]m HETNAM 2 1VL ethyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one FORMUL 1VL C21 H23 N3 O4 RESIDUE 1VM 45 CONECT N11 3 C1 H1 H2 CONECT C1 3 N11 N2 C6 CONECT N2 2 C1 C3 CONECT C6 3 C1 C5 C7 CONECT C5 3 C6 N4 C10 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N12 CONECT N12 3 C3 H3 H4 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 N13 CONECT C10 3 C5 C9 H7 CONECT N13 3 C9 C14 C17 CONECT C14 3 N13 C18 C15 CONECT C18 3 C14 C19 H8 CONECT C19 3 C18 C22 C20 CONECT C22 4 C19 H9 H10 H11 CONECT C20 3 C19 C23 C21 CONECT C23 4 C20 H12 H13 H14 CONECT C21 3 C20 C15 H15 CONECT C15 3 C14 C21 N16 CONECT N16 2 C15 C17 CONECT C17 3 N13 N16 C24 CONECT C24 3 C17 N25 S28 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H16 CONECT C27 3 C26 S28 H17 CONECT S28 2 C24 C27 CONECT H1 1 N11 CONECT H2 1 N11 CONECT H3 1 N12 CONECT H4 1 N12 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C18 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C21 CONECT H16 1 C26 CONECT H17 1 C27 END HET 1VM 45 HETNAM 1VM 7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1- HETNAM 2 1VM yl]quinazoline-2,4-diamine FORMUL 1VM C20 H17 N7 S1 RESIDUE 1VN 45 CONECT CL1 1 C8 CONECT C8 3 CL1 C7 C9 CONECT C7 3 C8 C6 H1 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 N11 N2 CONECT N11 3 C1 H2 H3 CONECT C9 3 C8 C10 N14 CONECT C10 3 C9 C5 H4 CONECT C5 3 C6 C10 N4 CONECT N4 2 C5 C3 CONECT C3 3 N4 N12 N2 CONECT N12 3 C3 H5 H6 CONECT N2 2 C1 C3 CONECT N14 3 C9 C18 C15 CONECT C18 3 N14 C25 N17 CONECT C25 3 C18 N29 S26 CONECT N29 2 C25 C28 CONECT C28 3 N29 C27 H7 CONECT C27 3 C28 S26 H8 CONECT S26 2 C25 C27 CONECT N17 2 C18 C16 CONECT C16 3 N17 C22 C15 CONECT C22 3 C16 C21 H9 CONECT C21 3 C22 C24 C20 CONECT C24 4 C21 H10 H11 H12 CONECT C20 3 C21 C23 C19 CONECT C23 4 C20 H13 H14 H15 CONECT C19 3 C20 C15 H16 CONECT C15 3 N14 C16 C19 CONECT H1 1 C7 CONECT H2 1 N11 CONECT H3 1 N11 CONECT H4 1 C10 CONECT H5 1 N12 CONECT H6 1 N12 CONECT H7 1 C28 CONECT H8 1 C27 CONECT H9 1 C22 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C19 END HET 1VN 45 HETNAM 1VN 6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzim HETNAM 2 1VN idazol-1-yl]quinazoline-2,4-diamine FORMUL 1VN C20 H16 Cl1 N7 S1 RESIDUE 1VO 45 CONECT N12 3 C3 H1 H2 CONECT C3 3 N12 N2 N4 CONECT N2 2 C3 C1 CONECT N4 2 C3 C5 CONECT C5 3 N4 C10 C6 CONECT C10 3 C5 C9 H3 CONECT C9 3 C10 C8 N13 CONECT C8 3 C9 C7 H4 CONECT C7 3 C8 C6 H5 CONECT C6 3 C5 C7 C1 CONECT C1 3 N2 C6 N11 CONECT N11 3 C1 H6 H7 CONECT N13 3 C9 C17 C14 CONECT C17 3 N13 C22 N16 CONECT C22 3 C17 N26 C23 CONECT N26 2 C22 C25 CONECT C25 3 N26 S24 H8 CONECT S24 2 C25 C23 CONECT C23 3 C22 S24 H9 CONECT N16 2 C17 C15 CONECT C15 3 N16 C21 C14 CONECT C21 3 C15 C20 H10 CONECT C20 3 C21 C28 C19 CONECT C28 4 C20 H11 H12 H13 CONECT C19 3 C20 C27 C18 CONECT C27 4 C19 H14 H15 H16 CONECT C18 3 C19 C14 H17 CONECT C14 3 N13 C15 C18 CONECT H1 1 N12 CONECT H2 1 N12 CONECT H3 1 C10 CONECT H4 1 C8 CONECT H5 1 C7 CONECT H6 1 N11 CONECT H7 1 N11 CONECT H8 1 C25 CONECT H9 1 C23 CONECT H10 1 C21 CONECT H11 1 C28 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C18 END HET 1VO 45 HETNAM 1VO 7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1- HETNAM 2 1VO yl]quinazoline-2,4-diamine FORMUL 1VO C20 H17 N7 S1 RESIDUE 1VP 51 CONECT C5 3 C4 O N CONECT C4 4 C5 C3 H19 H20 CONECT C3 3 C4 C16 C2 CONECT C16 3 C3 C17 H23 CONECT C17 3 C16 C H24 CONECT C 3 C17 C1 H25 CONECT C1 3 C C2 H22 CONECT C2 3 C3 C1 H21 CONECT O 1 C5 CONECT N 3 C5 C6 H18 CONECT C6 4 N C7 H16 H17 CONECT C7 3 C6 O1 N1 CONECT O1 1 C7 CONECT O2 1 C13 CONECT C13 3 O2 C14 N2 CONECT C14 4 C13 H12 H13 H14 CONECT N2 3 C13 C12 H11 CONECT C12 4 N2 C11 H9 H10 CONECT C11 4 C12 C10 H7 H8 CONECT C10 4 C11 C9 H5 H6 CONECT C9 4 C10 C8 H3 H4 CONECT C8 4 C9 N1 C15 H2 CONECT N1 3 C7 C8 H15 CONECT C15 3 C8 O3 O4 CONECT O3 1 C15 CONECT O4 2 C15 H1 CONECT H19 1 C4 CONECT H20 1 C4 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 C CONECT H22 1 C1 CONECT H21 1 C2 CONECT H18 1 N CONECT H16 1 C6 CONECT H17 1 C6 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H11 1 N2 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H2 1 C8 CONECT H15 1 N1 CONECT H1 1 O4 END HET 1VP 51 HETNAM 1VP N-(phenylacetyl)glycyl-N~6~-acetyl-L-lysine FORMUL 1VP C18 H25 N3 O5 RESIDUE 1VR 22 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA N CG HB CONECT N 3 CB H H1 CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG H3 H4 H5 CONECT CD1 4 CG H6 H7 H8 CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT H 1 N CONECT H1 1 N CONECT HG 1 CG CONECT H3 1 CD2 CONECT H4 1 CD2 CONECT H5 1 CD2 CONECT H6 1 CD1 CONECT H7 1 CD1 CONECT H8 1 CD1 CONECT HXT 1 OXT END HET 1VR 22 HETSYN 1VR beta-3-homovaline HETNAM 1VR (3R)-3-amino-4-methylpentanoic acid FORMUL 1VR C6 H13 N1 O2 RESIDUE 1VS 58 CONECT C01 3 C02 C06 C08 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 H3 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 H5 CONECT S 2 C07 C15 CONECT C07 3 S C08 H6 CONECT C08 3 C01 C07 C09 CONECT C09 3 C08 C10 C15 CONECT C10 3 C09 N01 O3 CONECT N01 3 C10 C12 H7 CONECT C12 4 N01 C11 H8 H9 CONECT C11 4 C12 H10 H11 H12 CONECT O3 1 C10 CONECT C15 3 S C09 N02 CONECT N02 3 C15 C13 H13 CONECT C13 3 N02 C1 O11 CONECT C1 4 C13 N12 H14 H15 CONECT N12 3 C1 C14 H16 CONECT C14 4 N12 C23 H18 H19 CONECT C23 4 C14 C18 H20 H21 CONECT O11 1 C13 CONECT C16 3 C17 N C CONECT C17 3 C16 C18 C20 CONECT C18 3 C23 C17 C19 CONECT C19 3 C18 N H22 CONECT N 3 C16 C19 H23 CONECT C20 3 C17 C21 H24 CONECT C21 3 C20 C22 H25 CONECT C22 3 C21 C H26 CONECT C 3 C16 C22 H27 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C05 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 N01 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 N02 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 N12 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C19 CONECT H23 1 N CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C22 CONECT H27 1 C END HET 1VS 58 HETNAM 1VS N-ethyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-p HETNAM 2 1VS henylthiophene-3-carboxamide FORMUL 1VS C25 H26 N4 O2 S1 RESIDUE 1VT 61 CONECT C01 3 C02 C09 C19 CONECT C02 3 C01 O01 N01 CONECT O01 1 C02 CONECT N01 3 C02 C1 H1 CONECT C1 4 N01 C03 H2 H3 CONECT C03 3 C1 C04 C08 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C06 H5 CONECT C06 3 C05 C07 H6 CONECT C07 3 C06 C08 H7 CONECT C08 3 C03 C07 H8 CONECT C09 3 C01 N S CONECT N 3 C09 C10 H9 CONECT C10 3 N O C11 CONECT O 1 C10 CONECT C11 4 C10 C2 H10 H11 CONECT C2 4 C11 N23 H12 H13 CONECT N23 3 C2 C25 H14 CONECT C25 4 N23 C12 H16 H17 CONECT C12 3 C25 C13 C17 CONECT C13 3 C12 C14 H18 CONECT C14 3 C13 C15 H19 CONECT C15 3 C14 C16 H20 CONECT C16 3 C15 C17 H21 CONECT C17 3 C12 C16 H22 CONECT S 2 C09 C18 CONECT C18 3 S C19 H23 CONECT C19 3 C01 C18 C20 CONECT C20 3 C19 C21 C CONECT C21 3 C20 C22 H24 CONECT C22 3 C21 C23 H25 CONECT C23 3 C22 C24 H26 CONECT C24 3 C23 C H27 CONECT C 3 C20 C24 H28 CONECT H1 1 N01 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 N CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 N23 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C21 CONECT H25 1 C22 CONECT H26 1 C23 CONECT H27 1 C24 CONECT H28 1 C END HET 1VT 61 HETNAM 1VT N-benzyl-2-[(N-benzyl-beta-alanyl)amino]-4-phenylthioph HETNAM 2 1VT ene-3-carboxamide FORMUL 1VT C28 H27 N3 O2 S1 RESIDUE 1VU 92 CONECT O14 1 P2 CONECT P2 4 O14 O15 O16 O13 CONECT O15 2 P2 H1 CONECT O16 2 P2 H2 CONECT O13 2 P2 C23 CONECT C23 4 O13 C22 C15 H3 CONECT C22 4 C23 O12 C16 H4 CONECT O12 2 C22 H5 CONECT C16 4 C22 N2 O11 H6 CONECT N2 3 C16 C21 C17 CONECT C21 3 N2 N6 C18 CONECT N6 2 C21 C20 CONECT C20 3 N6 N5 H7 CONECT N5 2 C20 C19 CONECT C19 3 N5 N4 C18 CONECT N4 3 C19 H8 H9 CONECT C18 3 C21 C19 N3 CONECT N3 2 C18 C17 CONECT C17 3 N2 N3 H10 CONECT O11 2 C16 C15 CONECT C15 4 C23 O11 C14 H11 CONECT C14 4 C15 O10 H12 H13 CONECT O10 2 C14 P1 CONECT P1 4 O10 O8 O9 O7 CONECT O8 2 P1 H14 CONECT O9 1 P1 CONECT O7 2 P1 P CONECT P 4 O7 O5 O6 O4 CONECT O5 1 P CONECT O6 2 P H15 CONECT O4 2 P C13 CONECT C13 4 O4 C10 H16 H17 CONECT C10 4 C13 C11 C12 C9 CONECT C11 4 C10 H18 H19 H20 CONECT C12 4 C10 H21 H22 H23 CONECT C9 4 C10 O3 C8 H24 CONECT O3 2 C9 H25 CONECT C8 3 C9 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C7 H26 CONECT C7 4 N1 C6 H27 H28 CONECT C6 4 C7 C5 H29 H30 CONECT C5 3 C6 O1 N CONECT O1 1 C5 CONECT N 3 C5 C4 H31 CONECT C4 4 N C3 H32 H33 CONECT C3 4 C4 S H34 H35 CONECT S 2 C3 C2 CONECT C2 3 S O C1 CONECT O 1 C2 CONECT C1 4 C2 C H36 H37 CONECT C 4 C1 H38 H39 H40 CONECT H1 1 O15 CONECT H2 1 O16 CONECT H3 1 C23 CONECT H4 1 C22 CONECT H5 1 O12 CONECT H6 1 C16 CONECT H7 1 C20 CONECT H8 1 N4 CONECT H9 1 N4 CONECT H10 1 C17 CONECT H11 1 C15 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 O8 CONECT H15 1 O6 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C9 CONECT H25 1 O3 CONECT H26 1 N1 CONECT H27 1 C7 CONECT H28 1 C7 CONECT H29 1 C6 CONECT H30 1 C6 CONECT H31 1 N CONECT H32 1 C4 CONECT H33 1 C4 CONECT H34 1 C3 CONECT H35 1 C3 CONECT H36 1 C1 CONECT H37 1 C1 CONECT H38 1 C CONECT H39 1 C CONECT H40 1 C END HET 1VU 92 HETNAM 1VU propionyl Coenzyme A FORMUL 1VU C24 H40 N7 O17 P3 S1 RESIDUE 1VV 59 CONECT C16 3 C17 C15 H1 CONECT C17 3 C16 C18 H2 CONECT C3 3 C4 C2 H3 CONECT C4 3 C3 C21 H4 CONECT C15 3 C16 C19 H5 CONECT C18 3 C17 C13 H6 CONECT C2 3 C3 C1 H7 CONECT C21 3 C4 C5 H8 CONECT C19 3 C15 C13 C12 CONECT C13 3 C18 C19 C14 CONECT C1 3 C2 C5 C9 CONECT C5 3 C21 C1 C6 CONECT C12 3 C19 N11 O22 CONECT C14 3 C13 N11 O20 CONECT C23 3 C25 N7 O24 CONECT C31 3 C29 O32 O33 CONECT C9 4 C1 C8 H9 H10 CONECT C27 4 C28 C26 H11 H12 CONECT C28 4 C27 C30 H13 H14 CONECT C26 4 C27 C25 H15 H16 CONECT C30 4 C28 C29 H17 H18 CONECT C8 4 C9 N7 H19 H20 CONECT C6 4 C5 C10 N7 H21 CONECT C25 4 C23 C26 C29 H22 CONECT C29 4 C31 C30 C25 H23 CONECT C10 4 C6 N11 H24 H25 CONECT N11 3 C12 C14 C10 CONECT N7 3 C23 C8 C6 CONECT O22 1 C12 CONECT O20 1 C14 CONECT O24 1 C23 CONECT O32 1 C31 CONECT O33 2 C31 H26 CONECT H1 1 C16 CONECT H2 1 C17 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C15 CONECT H6 1 C18 CONECT H7 1 C2 CONECT H8 1 C21 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C30 CONECT H18 1 C30 CONECT H19 1 C8 CONECT H20 1 C8 CONECT H21 1 C6 CONECT H22 1 C25 CONECT H23 1 C29 CONECT H24 1 C10 CONECT H25 1 C10 CONECT H26 1 O33 END HET 1VV 59 HETNAM 1VV (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol- HETNAM 2 1VV 2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}c HETNAM 3 1VV yclohexanecarboxylic acid FORMUL 1VV C26 H26 N2 O5 RESIDUE 1VW 61 CONECT C5 4 C6 C3 H1 H2 CONECT C6 4 C5 C7 H3 H4 CONECT C11 3 C9 N12 N15 CONECT C7 4 C6 C8 H5 H6 CONECT C8 4 C7 C9 H7 H8 CONECT C9 4 C11 C8 C3 H9 CONECT C3 4 C5 C9 C2 H10 CONECT O1 1 C2 CONECT C2 3 C3 O1 N16 CONECT N12 3 C11 N13 H11 CONECT N13 2 N12 N14 CONECT N14 2 N13 N15 CONECT N15 2 C11 N14 CONECT N16 3 C2 C17 C25 CONECT C17 4 N16 C18 H12 H13 CONECT C18 4 C17 C19 H14 H15 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H16 CONECT C22 3 C21 C23 H17 CONECT C23 3 C22 C24 H18 CONECT C24 3 C19 C23 H19 CONECT C25 4 N16 C20 C27 H20 CONECT C27 4 C25 N28 H21 H22 CONECT N28 3 C27 C29 C37 CONECT C29 3 N28 O30 C31 CONECT O30 1 C29 CONECT C31 3 C29 C32 C36 CONECT C32 3 C31 C33 H23 CONECT C33 3 C32 C34 H24 CONECT C34 3 C33 C35 H25 CONECT C35 3 C34 C36 H26 CONECT C36 3 C31 C35 C37 CONECT C37 3 N28 C36 O38 CONECT O38 1 C37 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C3 CONECT H11 1 N12 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C21 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C32 CONECT H24 1 C33 CONECT H25 1 C34 CONECT H26 1 C35 END HET 1VW 61 HETNAM 1VW 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]car HETNAM 2 1VW bonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-is HETNAM 3 1VW oindole-1,3(2H)-dione FORMUL 1VW C26 H26 N6 O3 RESIDUE 1VX 63 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C11 C7 CONECT C11 4 C6 C13 N10 H3 CONECT C7 3 C6 C8 C2 CONECT C8 4 C7 C9 H4 H5 CONECT C9 4 C8 N10 H6 H7 CONECT C13 4 C11 N14 H8 H9 CONECT C3 3 C4 C2 H10 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C7 C3 C1 CONECT N10 3 C11 C9 C24 CONECT N14 3 C13 C15 C22 CONECT C15 4 N14 C16 H14 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H16 CONECT C18 3 C17 C19 H17 CONECT C19 3 C18 C20 H18 CONECT C20 3 C19 C21 H19 CONECT C21 3 C16 C20 C22 CONECT C22 3 N14 C21 O23 CONECT O23 1 C22 CONECT C24 3 N10 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C28 C32 H20 CONECT C28 4 C26 C29 H21 H22 CONECT C29 4 C28 C30 H23 H24 CONECT C30 4 C29 C31 H25 H26 CONECT C31 4 C30 C32 H27 H28 CONECT C32 4 C26 C31 C34 H29 CONECT C34 3 C32 O35 O36 CONECT O35 2 C34 H30 CONECT O36 1 C34 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C11 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C26 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C30 CONECT H26 1 C30 CONECT H27 1 C31 CONECT H28 1 C31 CONECT H29 1 C32 CONECT H30 1 O35 END HET 1VX 63 HETNAM 1VX (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoi HETNAM 2 1VX ndol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbo HETNAM 3 1VX nyl}cyclohexanecarboxylic acid FORMUL 1VX C27 H30 N2 O4 RESIDUE 1VY 39 CONECT O7 2 C7 H17 CONECT C7 3 O7 C6 N8 CONECT C6 3 C7 C9 N5 CONECT C9 4 C6 H1 H2 H3 CONECT N5 2 C6 C4A CONECT C4A 3 N5 C4 C8A CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H5 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 2 C2 C8A CONECT C8A 3 C4A N1 N8 CONECT N8 3 C7 C8A C1' CONECT C1' 4 N8 C2' H6 H7 CONECT C2' 4 C1' O2' C3' H8 CONECT O2' 2 C2' H9 CONECT C3' 4 C2' O3' C4' H10 CONECT O3' 2 C3' H11 CONECT C4' 4 C3' O4' C5' H12 CONECT O4' 2 C4' H13 CONECT C5' 4 C4' O5' H14 H15 CONECT O5' 2 C5' H16 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H5 1 N3 CONECT H6 1 C1' CONECT H7 1 C1' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C3' CONECT H11 1 O3' CONECT H12 1 C4' CONECT H13 1 O4' CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 O5' CONECT H17 1 O7 END HET 1VY 39 HETNAM 1VY 1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropter HETNAM 2 1VY idin-8(2H)-yl)-D-ribitol FORMUL 1VY C12 H16 N4 O7 RESIDUE 1VZ 57 CONECT CAN 4 CAG NAX H1 H2 CONECT CAG 4 CAN CAH H3 H4 CONECT CAH 4 CAG CAO H5 H6 CONECT CAO 4 CAH NAX H7 H8 CONECT NAX 3 CAN CAO CAU CONECT CAU 4 NAX CAK CAJ H10 CONECT CAK 4 CAU CAR H11 H12 CONECT CAR 4 CAK NAW H13 H14 CONECT CAJ 4 CAU CAQ H15 H16 CONECT CAQ 4 CAJ NAW H17 H18 CONECT NAW 3 CAR CAQ CAT CONECT CAT 3 NAW CAD CAC CONECT CAD 3 CAT CAB H19 CONECT CAB 3 CAD CAS H20 CONECT CAC 3 CAT CAA H21 CONECT CAA 3 CAC CAS H22 CONECT CAS 3 CAB CAA CAI CONECT CAI 4 CAS CAP H23 H24 CONECT CAP 4 CAI NAV H25 H26 CONECT NAV 3 CAP CAL CAM CONECT CAL 4 NAV CAE H28 H29 CONECT CAE 4 CAL CAF H30 H31 CONECT CAF 4 CAE CAM H32 H33 CONECT CAM 4 NAV CAF H34 H35 CONECT H1 1 CAN CONECT H2 1 CAN CONECT H3 1 CAG CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAH CONECT H7 1 CAO CONECT H8 1 CAO CONECT H10 1 CAU CONECT H11 1 CAK CONECT H12 1 CAK CONECT H13 1 CAR CONECT H14 1 CAR CONECT H15 1 CAJ CONECT H16 1 CAJ CONECT H17 1 CAQ CONECT H18 1 CAQ CONECT H19 1 CAD CONECT H20 1 CAB CONECT H21 1 CAC CONECT H22 1 CAA CONECT H23 1 CAI CONECT H24 1 CAI CONECT H25 1 CAP CONECT H26 1 CAP CONECT H28 1 CAL CONECT H29 1 CAL CONECT H30 1 CAE CONECT H31 1 CAE CONECT H32 1 CAF CONECT H33 1 CAF CONECT H34 1 CAM CONECT H35 1 CAM END HET 1VZ 57 HETNAM 1VZ 4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phen HETNAM 2 1VZ yl}piperidine FORMUL 1VZ C21 H33 N3 RESIDUE 1W0 38 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H2 CONECT C7 4 C5 C8 C12 N15 CONECT C8 4 C7 C9 H3 H4 CONECT C17 3 C22 C3 C18 CONECT C20 3 N19 N21 H5 CONECT C22 3 C17 N21 H6 CONECT C1 3 C6 C2 H7 CONECT C2 3 C1 C3 H8 CONECT C3 3 C4 C17 C2 CONECT C9 4 C8 O10 H9 H10 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H11 H12 CONECT C12 4 C7 C11 O13 H13 CONECT O13 2 C12 C14 CONECT C14 3 O13 N15 N16 CONECT N15 2 C7 C14 CONECT N16 3 C14 H14 H15 CONECT C18 3 C17 N19 H16 CONECT N19 2 C20 C18 CONECT N21 2 C20 C22 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C20 CONECT H6 1 C22 CONECT H7 1 C1 CONECT H8 1 C2 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 N16 CONECT H15 1 N16 CONECT H16 1 C18 END HET 1W0 38 HETNAM 1W0 (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetra HETNAM 2 1W0 hydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine FORMUL 1W0 C16 H16 N4 O2 RESIDUE 1W1 41 CONECT C4 3 C3 N5 N7 CONECT C6 3 C1 N5 H1 CONECT C8 4 N7 C9 H2 H3 CONECT C10 4 C17 C9 C11 N15 CONECT C17 3 C10 C22 C18 CONECT C20 3 C21 C19 F24 CONECT C21 3 C20 C22 H4 CONECT C22 3 C17 C21 F23 CONECT C1 3 C6 C2 H5 CONECT C2 3 C1 C3 H6 CONECT C3 3 C4 C2 C25 CONECT N5 2 C4 C6 CONECT N7 3 C4 C8 C12 CONECT C9 4 C8 C10 H7 H8 CONECT C11 4 C10 C12 O13 H9 CONECT C12 4 N7 C11 H10 H11 CONECT O13 2 C11 C14 CONECT C14 3 O13 N15 N16 CONECT N15 2 C10 C14 CONECT N16 3 C14 H12 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C20 C18 H15 CONECT F23 1 C22 CONECT F24 1 C20 CONECT C25 2 C3 N26 CONECT N26 1 C25 CONECT H1 1 C6 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C21 CONECT H5 1 C1 CONECT H6 1 C2 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 N16 CONECT H13 1 N16 CONECT H14 1 C18 CONECT H15 1 C19 END HET 1W1 41 HETNAM 1W1 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a- HETNAM 2 1W1 tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine- HETNAM 3 1W1 3-carbonitrile FORMUL 1W1 C18 H15 F2 N5 O1 RESIDUE 1W2 41 CONECT C4 3 C3 N5 N7 CONECT C6 3 C1 N5 H1 CONECT C8 4 N7 C9 H2 H3 CONECT C10 4 C9 C11 O15 H4 CONECT C17 3 C22 C11 C18 CONECT C20 3 C21 C19 F24 CONECT C21 3 C20 C22 H5 CONECT C22 3 C17 C21 F23 CONECT C1 3 C6 C2 H6 CONECT C2 3 C1 C3 H7 CONECT C3 3 C4 C2 C25 CONECT N5 2 C4 C6 CONECT N7 3 C4 C8 C12 CONECT C9 4 C8 C10 H8 H9 CONECT C11 4 C10 C17 C12 N13 CONECT C12 4 N7 C11 H10 H11 CONECT N13 2 C11 C14 CONECT C14 3 N13 O15 N16 CONECT O15 2 C10 C14 CONECT N16 3 C14 H12 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C20 C18 H15 CONECT F23 1 C22 CONECT F24 1 C20 CONECT C25 2 C3 N26 CONECT N26 1 C25 CONECT H1 1 C6 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C21 CONECT H6 1 C1 CONECT H7 1 C2 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 N16 CONECT H13 1 N16 CONECT H14 1 C18 CONECT H15 1 C19 END HET 1W2 41 HETNAM 1W2 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a- HETNAM 2 1W2 tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine- HETNAM 3 1W2 3-carbonitrile FORMUL 1W2 C18 H15 F2 N5 O1 RESIDUE 1W3 42 CONECT CAC 4 CAR H1 H2 H3 CONECT CAR 3 CAC CAX CAU CONECT CAX 3 CAR CAJ CAW CONECT CAJ 3 CAX CAI H4 CONECT CAI 3 CAJ CAQ H5 CONECT CAQ 3 CAI OAE CAM CONECT OAE 2 CAQ H6 CONECT CAM 3 CAQ CAW H7 CONECT CAW 3 CAX CAM OAN CONECT OAN 2 CAW CAV CONECT CAV 3 OAN OAD CAU CONECT OAD 1 CAV CONECT CAU 3 CAR CAV CAH CONECT CAH 3 CAU CAG H8 CONECT CAG 3 CAH CAS H9 CONECT CAS 3 CAG CAK CAL CONECT CAK 3 CAS CAO H10 CONECT CAO 3 CAK CAA CAT CONECT CAA 4 CAO H11 H12 H13 CONECT CAT 3 CAO OAF CAP CONECT OAF 2 CAT H14 CONECT CAP 3 CAT CAB CAL CONECT CAB 4 CAP H15 H16 H17 CONECT CAL 3 CAS CAP H18 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAJ CONECT H5 1 CAI CONECT H6 1 OAE CONECT H7 1 CAM CONECT H8 1 CAH CONECT H9 1 CAG CONECT H10 1 CAK CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 OAF CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAL END HET 1W3 42 HETSYN 1W3 (E)-7-hydroxy-3-(4-hydroxy-3,5-dimethylstyryl)-4-methyl HETSYN 2 1W3 -2H-chromen-2-one HETNAM 1W3 7-hydroxy-3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)etheny HETNAM 2 1W3 l]-4-methyl-2H-chromen-2-one FORMUL 1W3 C20 H18 O4 RESIDUE 1W4 54 CONECT C1 3 O2 C3 S1 CONECT O2 1 C1 CONECT C3 3 C1 C4 C8 CONECT C4 3 C3 C5 H1 CONECT C5 3 C4 C6 N9 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 C12 CONECT C8 3 C3 C7 H3 CONECT N9 3 C5 C10 C11 CONECT C10 4 N9 H4 H5 H6 CONECT C11 4 N9 H7 H8 H9 CONECT C12 3 C7 C13 H10 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H12 CONECT C16 3 C15 C17 C26 CONECT C17 3 C16 C18 O28 CONECT C18 3 C17 C19 C27 CONECT C19 3 C14 C18 H13 CONECT C26 4 C16 H14 H15 H16 CONECT C27 4 C18 H17 H18 H19 CONECT O28 2 C17 H20 CONECT S1 2 C1 C2 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H13 1 C19 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 O28 CONECT C2 3 S1 C9 C23 CONECT C9 3 C2 C20 H21 CONECT C20 3 C9 C21 H22 CONECT C21 3 C20 C22 F1 CONECT C22 3 C21 C23 H23 CONECT C23 3 C2 C22 H24 CONECT F1 1 C21 CONECT H21 1 C9 CONECT H22 1 C20 CONECT H23 1 C22 CONECT H24 1 C23 END HET 1W4 54 HETNAM 1W4 S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydrox HETNAM 2 1W4 y-3,5-dimethylphenyl)ethenyl]benzenecarbothioate FORMUL 1W4 C25 H24 F1 N1 O2 S1 RESIDUE 1W6 38 CONECT O12 1 C12 CONECT C12 3 O12 C26 N13 CONECT C26 3 C12 S27 N30 CONECT S27 2 C26 C28 CONECT C28 3 S27 C34 C29 CONECT C34 3 C28 C33 H1 CONECT C33 3 C34 C32 H2 CONECT C32 3 C33 C31 H3 CONECT C31 3 C32 C29 H4 CONECT C29 3 C28 C31 N30 CONECT N30 2 C26 C29 CONECT N13 3 C12 C14 H5 CONECT C14 3 N13 S15 C18 CONECT S15 2 C14 C16 CONECT C16 3 S15 C17 H6 CONECT C17 3 C16 C18 H7 CONECT C18 3 C14 C17 C19 CONECT C19 3 C18 O19 N20 CONECT O19 1 C19 CONECT N20 3 C19 C21 H8 CONECT C21 3 N20 O22 O21 CONECT O22 1 C21 CONECT O21 2 C21 C37 CONECT C37 4 O21 C38 H9 H10 CONECT C38 4 C37 H11 H12 H13 CONECT H1 1 C34 CONECT H2 1 C33 CONECT H3 1 C32 CONECT H4 1 C31 CONECT H5 1 N13 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 N20 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C38 CONECT H12 1 C38 CONECT H13 1 C38 END HET 1W6 38 HETNAM 1W6 ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophe HETNAM 2 1W6 n-3-yl}carbonyl)carbamate FORMUL 1W6 C16 H13 N3 O4 S2 RESIDUE 1W7 44 CONECT C1 3 C2 C3 N2 CONECT C2 3 C1 C7 C9 CONECT C3 3 C1 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C7 N1 CONECT C7 3 C2 C5 H3 CONECT C8 4 N2 H4 H5 H6 CONECT C9 4 C2 C12 H7 H8 CONECT C10 3 C11 C18 H9 CONECT C11 3 C10 C19 C20 CONECT C12 4 C9 C13 H10 H11 CONECT C13 3 C12 N2 O2 CONECT C15 4 C16 S1 H12 H13 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C19 H14 CONECT C18 3 C10 C16 H15 CONECT C19 3 C11 C17 H16 CONECT N1 3 C5 S1 H17 CONECT N2 3 C1 C8 C13 CONECT O1 1 S1 CONECT O2 1 C13 CONECT O3 1 S1 CONECT S1 4 C15 N1 O1 O3 CONECT C20 4 C11 H18 H19 H20 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 N1 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C20 END HET 1W7 44 HETNAM 1W7 N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4 HETNAM 2 1W7 -methylphenyl)methanesulfonamide FORMUL 1W7 C18 H20 N2 O3 S1 RESIDUE 1W8 60 CONECT N 2 O C2 CONECT C 4 C1 HC1 HC2 HC3 CONECT O 2 N C1 CONECT C1 4 C O H11C H12C CONECT N1 2 C3 S CONECT O1 1 C5 CONECT S1 2 C7 C11 CONECT C2 3 N C3 C5 CONECT N2 2 C3 C4 CONECT O2 1 C8 CONECT S2 2 C10 C12 CONECT C3 3 N1 C2 N2 CONECT N3 3 C4 H31N H32N CONECT O3 1 C21 CONECT S3 2 C12 C14 CONECT C4 3 N2 N3 S CONECT N4 3 C5 C6 H4 CONECT O4 2 C21 HA CONECT C5 3 O1 C2 N4 CONECT N5 3 C7 C8 C9 CONECT C6 4 N4 C7 C8 H6 CONECT N6 2 C12 C13 CONECT C7 4 S1 N5 C6 H7 CONECT N7 3 C17 C18 C20 CONECT C8 3 O2 N5 C6 CONECT C9 3 N5 C10 C21 CONECT C10 3 S2 C9 C11 CONECT C11 4 S1 C10 H111 H112 CONECT C12 3 S2 S3 N6 CONECT C13 3 N6 C14 C15 CONECT C14 3 S3 C13 H14 CONECT C15 3 C13 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 N7 C16 H17 CONECT C18 3 N7 C19 H18 CONECT C19 3 C15 C18 H19 CONECT C20 4 N7 H201 H202 H203 CONECT C21 3 O3 O4 C9 CONECT S 2 N1 C4 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H14 1 C14 CONECT H4 1 N4 CONECT H6 1 C6 CONECT HA 1 O4 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H16 1 C16 CONECT H19 1 C19 END HET 1W8 60 HETNAM 1W8 Ceftaroline FORMUL 1W8 C22 H21 N8 O5 S4 1+ RESIDUE 1W9 37 CONECT C 3 O CA OXT CONECT N 2 CA C4A CONECT O 1 C CONECT P 4 O1P O2P O3P O4P CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H1 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H2 CONECT CA 4 C N CB H3 CONECT CB 4 CA OG H4 H5 CONECT OG 2 CB H6 CONECT O1P 2 P H7 CONECT C2A 4 C2 H8 H9 H10 CONECT O2P 2 P H11 CONECT O3P 1 P CONECT C4A 3 N C4 H12 CONECT O4P 2 P C5A CONECT C5A 4 C5 O4P H13 H14 CONECT OXT 2 C H15 CONECT H1 1 O3 CONECT H2 1 C6 CONECT H3 1 CA CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 OG CONECT H7 1 O1P CONECT H8 1 C2A CONECT H9 1 C2A CONECT H10 1 C2A CONECT H11 1 O2P CONECT H12 1 C4A CONECT H13 1 C5A CONECT H14 1 C5A CONECT H15 1 OXT END HET 1W9 37 HETNAM 1W9 (2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl) HETNAM 2 1W9 pyridin-4-yl]methylideneamino]-3-oxidanyl-propanoic aci HETNAM 3 1W9 d FORMUL 1W9 C11 H15 N2 O8 P1 RESIDUE 1WB 22 CONECT C1 3 CO1 CO2 CC CONECT CO1 3 C1 CM1 H1 CONECT CO2 3 C1 CM2 H2 CONECT CM1 3 CO1 CZ CCC CONECT CM2 3 CO2 OM CZ CONECT OM 2 CM2 CV CONECT CZ 3 CM1 CM2 H3 CONECT CC 3 C1 O1 O2 CONECT CV 4 OM H4 H5 H6 CONECT O1 1 CC CONECT O2 2 CC H7 CONECT CCC 3 CM1 O11 O22 CONECT O11 2 CCC H8 CONECT O22 1 CCC CONECT H1 1 CO1 CONECT H2 1 CO2 CONECT H3 1 CZ CONECT H4 1 CV CONECT H5 1 CV CONECT H6 1 CV CONECT H7 1 O2 CONECT H8 1 O11 END HET 1WB 22 HETNAM 1WB 5-methoxybenzene-1,3-dicarboxylic acid FORMUL 1WB C9 H8 O5 RESIDUE 1WC 22 CONECT C1 4 C2 H16 H17 H15 CONECT C2 3 C1 C7 N3 CONECT C6 3 C7 N5 H18 CONECT C7 3 C2 C6 C8 CONECT C8 3 C7 C13 C9 CONECT C10 3 C11 C9 H20 CONECT C11 3 C10 C12 H21 CONECT C12 3 C11 C13 H22 CONECT C13 3 C8 C12 CL1 CONECT N3 3 C2 N5 H4 CONECT N5 2 C6 N3 CONECT C9 3 C8 C10 H19 CONECT CL1 1 C13 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H15 1 C1 CONECT H18 1 C6 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H4 1 N3 CONECT H19 1 C9 END HET 1WC 22 HETNAM 1WC 4-(2-chlorophenyl)-5-methyl-1H-pyrazole FORMUL 1WC C10 H9 Cl1 N2 RESIDUE 1WE 23 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 4 CA H5 H6 H7 CONECT CB 4 CA CG H8 H9 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H10 CONECT CD2 3 CG CE2 H11 CONECT CE1 3 CD1 CZ H12 CONECT CE2 3 CD2 CZ H13 CONECT CZ 3 CE1 CE2 H14 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 C CONECT H6 1 C CONECT H7 1 C CONECT H8 1 CB CONECT H9 1 CB CONECT H10 1 CD1 CONECT H11 1 CD2 CONECT H12 1 CE1 CONECT H13 1 CE2 CONECT H14 1 CZ END HET 1WE 23 HETSYN 1WE Dextroamphetamine, D-amphetamine, Dexamphetamine, Dexed HETSYN 2 1WE rine, Dextrostat HETNAM 1WE (2S)-1-phenylpropan-2-amine FORMUL 1WE C9 H13 N1 RESIDUE 1WF 27 CONECT C 4 CA H1 H2 H3 CONECT OH 2 CZ H4 CONECT CZ 3 OH CE1 CE2 CONECT CE1 3 CZ CD1 H5 CONECT CD1 3 CE1 CG H6 CONECT CE2 3 CZ CD2 H7 CONECT CD2 3 CE2 CG H8 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA H9 H10 CONECT CA 4 C CB N H11 CONECT N 3 CA C10 H12 CONECT C10 4 N H14 H15 H16 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 OH CONECT H5 1 CE1 CONECT H6 1 CD1 CONECT H7 1 CE2 CONECT H8 1 CD2 CONECT H9 1 CB CONECT H10 1 CB CONECT H11 1 CA CONECT H12 1 N CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 END HET 1WF 27 HETSYN 1WF 4-Hydroxymethamphetamine HETNAM 1WF 4-[(2S)-2-(methylamino)propyl]phenol FORMUL 1WF C10 H15 N1 O1 RESIDUE 1WG 14 CONECT O01 1 C02 CONECT C02 3 O01 C03 C10 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 H1 CONECT C05 3 C03 C06 H2 CONECT C06 3 C05 O07 C08 CONECT O07 1 C06 CONECT C08 3 C06 O09 C10 CONECT O09 2 C08 H3 CONECT C10 3 C02 C08 H4 CONECT H1 1 O04 CONECT H2 1 C05 CONECT H3 1 O09 CONECT H4 1 C10 END HET 1WG 14 HETSYN 1WG 2,5-dihydroxybenzoquinone HETNAM 1WG 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione FORMUL 1WG C6 H4 O4 RESIDUE 1WH 44 CONECT C 3 C7A N2 O2 CONECT C7A 3 C C2 C3A CONECT N 3 C1 H1 H2 CONECT C1 4 N C3 H4 H5 CONECT C2 3 C7A C3 C14 CONECT C3 3 C1 C2 C5 CONECT C4 4 C5 H6 H7 H8 CONECT C5 3 C3 C4 N1 CONECT N1 2 C5 C3A CONECT C3A 3 C7A N1 C6 CONECT C6 4 C3A N2 H9 H10 CONECT N2 3 C C6 C7 CONECT C7 4 N2 C8 H11 H12 CONECT C8 4 C7 O1 H13 H14 CONECT O1 2 C8 C10 CONECT C10 4 O1 H15 H16 H17 CONECT C14 3 C2 C15 C19 CONECT C15 3 C14 CL C16 CONECT CL 1 C15 CONECT C16 3 C15 C17 H18 CONECT C17 3 C16 CL1 C18 CONECT CL1 1 C17 CONECT C18 3 C17 C19 H19 CONECT C19 3 C14 C18 H20 CONECT O2 1 C CONECT H1 1 N CONECT H2 1 N CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C16 CONECT H19 1 C18 CONECT H20 1 C19 END HET 1WH 44 HETNAM 1WH 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethy HETNAM 2 1WH l)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one FORMUL 1WH C18 H19 Cl2 N3 O2 RESIDUE 1WJ 53 CONECT C1 3 C2 C8 C13 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 N15 CONECT C4 3 C3 C5 N16 CONECT C5 3 C4 C6 C8 CONECT C6 4 C5 C7 H2 H3 CONECT C7 4 C6 C24 H4 H5 CONECT C8 3 C1 C5 N9 CONECT C13 3 C1 N12 O14 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 N12 CONECT N11 3 C10 H6 H7 CONECT N12 3 C13 C10 H8 CONECT O14 1 C13 CONECT N15 3 C3 C17 H9 CONECT N16 2 C4 C17 CONECT C17 3 N15 N16 N18 CONECT N18 3 C17 C19 H11 CONECT C19 4 N18 H12 H13 H14 CONECT C20 4 O21 O23 C27 H15 CONECT O21 2 C20 C22 CONECT C22 4 O21 H16 H17 H18 CONECT O23 2 C20 C24 CONECT C24 4 C7 O23 C25 H19 CONECT C25 4 C24 O26 C27 H20 CONECT O26 2 C25 H21 CONECT C27 4 C20 C25 O28 H22 CONECT O28 2 C27 C CONECT C 4 O28 H23 H24 H25 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 N11 CONECT H7 1 N11 CONECT H8 1 N12 CONECT H9 1 N15 CONECT H11 1 N18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 O26 CONECT H22 1 C27 CONECT H23 1 C CONECT H24 1 C CONECT H25 1 C END HET 1WJ 53 HETNAM 1WJ methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H- HETNAM 2 1WJ imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-2-O-methyl-b HETNAM 3 1WJ eta-D-ribo-hexofuranoside FORMUL 1WJ C18 H24 N6 O5 RESIDUE 1WK 50 CONECT C1 3 C2 C8 C9 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 N15 CONECT C4 3 C3 C5 N16 CONECT C5 3 C4 C6 C8 CONECT C6 4 C5 C7 H2 H3 CONECT C7 4 C6 C24 H4 H5 CONECT C8 3 C1 C5 N10 CONECT C9 3 C1 N13 O14 CONECT N10 2 C8 C11 CONECT C11 3 N10 N12 N13 CONECT N12 3 C11 H6 H7 CONECT N13 3 C9 C11 H8 CONECT O14 1 C9 CONECT N15 3 C3 C17 H9 CONECT N16 2 C4 C17 CONECT C17 3 N15 N16 N18 CONECT N18 3 C17 C19 H11 CONECT C19 4 N18 H12 H13 H14 CONECT C20 4 O21 C22 C26 H15 CONECT O21 2 C20 H16 CONECT C22 4 C20 O23 C24 H17 CONECT O23 2 C22 H18 CONECT C24 4 C7 C22 O25 H19 CONECT O25 2 C24 C26 CONECT C26 4 C20 O25 O27 H20 CONECT O27 2 C26 C28 CONECT C28 4 O27 H21 H22 H23 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 N12 CONECT H7 1 N12 CONECT H8 1 N13 CONECT H9 1 N15 CONECT H11 1 N18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 O21 CONECT H17 1 C22 CONECT H18 1 O23 CONECT H19 1 C24 CONECT H20 1 C26 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C28 END HET 1WK 50 HETNAM 1WK methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H- HETNAM 2 1WK imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-beta-D-ribo- HETNAM 3 1WK hexofuranoside FORMUL 1WK C17 H22 N6 O5 RESIDUE 1WL 50 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 3 C02 O04 H1 CONECT O04 2 N03 H2 CONECT C05 4 C02 N06 C26 H3 CONECT N06 3 C05 C07 H4 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C25 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C24 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 2 C14 C16 CONECT C16 2 C15 C17 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 H8 CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 H9 H10 CONECT C22 3 C20 C23 H11 CONECT C23 3 C17 C22 H12 CONECT C24 3 C12 C25 H13 CONECT C25 3 C09 C24 H14 CONECT C26 4 C05 C27 H15 H16 CONECT C27 3 C26 N28 C31 CONECT N28 3 C27 C29 H17 CONECT C29 3 N28 N30 H18 CONECT N30 2 C29 C31 CONECT C31 3 C27 N30 H20 CONECT H1 1 N03 CONECT H2 1 O04 CONECT H3 1 C05 CONECT H4 1 N06 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 N21 CONECT H10 1 N21 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 N28 CONECT H18 1 C29 CONECT H20 1 C31 END HET 1WL 50 HETNAM 1WL Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl} HETNAM 2 1WL -N-hydroxy-L-histidinamide FORMUL 1WL C23 H19 N5 O3 RESIDUE 1WM 55 CONECT O01 2 N02 H1 CONECT N02 3 O01 C03 H2 CONECT C03 3 N02 O04 C05 CONECT O04 1 C03 CONECT C05 4 C03 N06 C26 H3 CONECT N06 3 C05 C07 H4 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C25 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C24 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 2 C14 C16 CONECT C16 2 C15 C17 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 H8 CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 H9 H10 CONECT C22 3 C20 C23 H11 CONECT C23 3 C17 C22 H12 CONECT C24 3 C12 C25 H13 CONECT C25 3 C09 C24 H14 CONECT C26 4 C05 O27 C29 H15 CONECT O27 2 C26 H16 CONECT C29 3 C26 C30 C35 CONECT C30 3 C29 C31 H17 CONECT C31 3 C30 C32 H18 CONECT C32 3 C31 O33 C34 CONECT O33 2 C32 H19 CONECT C34 3 C32 C35 H20 CONECT C35 3 C29 C34 H21 CONECT H1 1 O01 CONECT H2 1 N02 CONECT H3 1 C05 CONECT H4 1 N06 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 N21 CONECT H10 1 N21 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 O27 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 O33 CONECT H20 1 C34 CONECT H21 1 C35 END HET 1WM 55 HETNAM 1WM (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl] HETNAM 2 1WM benzoyl}-N,beta-dihydroxy-L-tyrosinamide FORMUL 1WM C26 H21 N3 O5 RESIDUE 1WN 58 CONECT O01 2 N02 H1 CONECT N02 3 O01 C03 H2 CONECT C03 3 N02 O04 C05 CONECT O04 1 C03 CONECT C05 4 C03 N06 C26 H3 CONECT N06 3 C05 C07 H4 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C25 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C24 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 2 C14 C16 CONECT C16 2 C15 C17 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 H8 CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 H9 H10 CONECT C22 3 C20 C23 H11 CONECT C23 3 C17 C22 H12 CONECT C24 3 C12 C25 H13 CONECT C25 3 C09 C24 H14 CONECT C26 4 C05 O27 C28 C29 CONECT O27 2 C26 H15 CONECT C28 4 C26 H16 H17 H18 CONECT C29 3 C26 C30 C35 CONECT C30 3 C29 C31 H19 CONECT C31 3 C30 C32 H20 CONECT C32 3 C31 O33 C34 CONECT O33 2 C32 H21 CONECT C34 3 C32 C35 H22 CONECT C35 3 C29 C34 H23 CONECT H1 1 O01 CONECT H2 1 N02 CONECT H3 1 C05 CONECT H4 1 N06 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 N21 CONECT H10 1 N21 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 O27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 O33 CONECT H22 1 C34 CONECT H23 1 C35 END HET 1WN 58 HETNAM 1WN (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl] HETNAM 2 1WN benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide FORMUL 1WN C27 H23 N3 O5 RESIDUE 1WO 49 CONECT OAA 1 CAB CONECT CAB 3 OAA CAC CAT CONECT CAC 3 CAB OAD CAE CONECT OAD 2 CAC H1 CONECT CAE 3 CAC CAF CAR CONECT CAF 4 CAE CAG CAH CAN CONECT CAG 4 CAF H2 H3 H4 CONECT CAH 4 CAF CAI H5 H6 CONECT CAI 4 CAH CAJ H7 H8 CONECT CAJ 4 CAI CAK H9 H10 CONECT CAK 4 CAJ CAL CAM CAN CONECT CAL 4 CAK H11 H12 H13 CONECT CAM 4 CAK H14 H15 H16 CONECT CAN 4 CAF CAK CAO H17 CONECT CAO 3 CAN OAP CAQ CONECT OAP 1 CAO CONECT CAQ 3 CAO CAR H18 CONECT CAR 3 CAE CAQ CAS CONECT CAS 3 CAR CAT H19 CONECT CAT 3 CAB CAS CAU CONECT CAU 4 CAT CAW CAV H20 CONECT CAW 4 CAU H21 H22 H23 CONECT CAV 4 CAU H24 H25 H26 CONECT H1 1 OAD CONECT H2 1 CAG CONECT H3 1 CAG CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAH CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 CAJ CONECT H11 1 CAL CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 CAN CONECT H18 1 CAQ CONECT H19 1 CAS CONECT H20 1 CAU CONECT H21 1 CAW CONECT H22 1 CAW CONECT H23 1 CAW CONECT H24 1 CAV CONECT H25 1 CAV CONECT H26 1 CAV END HET 1WO 49 HETSYN 1WO taxodione HETNAM 1WO (5beta)-11-hydroxyabieta-7,9(11),13-triene-6,12-dione FORMUL 1WO C20 H26 O3 RESIDUE 1WP 41 CONECT C1 4 C2 C6 N7 C10 CONECT C2 4 C1 C3 O9 H1 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 C4 C6 H6 H7 CONECT C6 4 C1 C5 H8 H9 CONECT N7 2 C1 C8 CONECT C8 3 N7 O9 N17 CONECT O9 2 C2 C8 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H14 CONECT C16 3 C14 C18 C22 CONECT N17 3 C8 H15 H10 CONECT C18 3 C16 N19 H16 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H17 CONECT C21 3 C20 C22 CL1 CONECT C22 3 C16 C21 H18 CONECT CL1 1 C21 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 N17 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C22 CONECT H10 1 N17 END HET 1WP 41 HETNAM 1WP (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6, HETNAM 2 1WP 7,7a-hexahydro-1,3-benzoxazol-2-amine FORMUL 1WP C18 H18 Cl1 N3 O1 RESIDUE 1WQ 47 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O4 C26 H4 CONECT O4 2 C2 C5 CONECT C5 3 O4 C6 C24 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 C23 CONECT C9 4 C8 N10 H7 H8 CONECT N10 3 C9 C11 C15 CONECT C11 4 N10 C12 H10 H11 CONECT C12 4 C11 C13 H12 H13 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 4 N10 C14 H15 H16 CONECT C16 3 C13 C17 C22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 CL C21 CONECT CL 1 C19 CONECT C21 3 C19 C22 H19 CONECT C22 3 C16 C21 H20 CONECT C23 3 C8 C24 H21 CONECT C24 3 C5 C23 N25 CONECT N25 3 C24 C26 H22 CONECT C26 3 C2 N25 O27 CONECT O27 1 C26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 N25 END HET 1WQ 47 HETNAM 1WQ (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl HETNAM 2 1WQ ]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one FORMUL 1WQ C21 H21 Cl1 N2 O2 RESIDUE 1WS 47 CONECT O23 1 C21 CONECT C21 3 O23 N22 C8 CONECT N22 3 C21 C24 H22 CONECT C24 4 N22 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 H271 H272 CONECT C8 3 C21 C7 N9 CONECT C7 3 C8 C4 C6 CONECT C4 4 C7 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT N9 2 C8 N10 CONECT N10 3 N9 C6 H10 CONECT C6 3 C7 N10 C1 CONECT C1 3 C6 C11 C2 CONECT C11 3 C1 N12 N13 CONECT N12 3 C11 N5 H12 CONECT N5 2 N12 C2 CONECT C2 3 C3 C1 N5 CONECT N13 3 C11 C14 H13 CONECT C14 3 N13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 F20 C17 CONECT F20 1 C18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H22 1 N22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H13 1 N13 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H16 1 C16 END HET 1WS 47 HETNAM 1WS N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tet HETNAM 2 1WS rahydropyrazolo[3,4-e]indazole-3-carboxamide FORMUL 1WS C18 H20 F1 N7 O1 RESIDUE 1WT 57 CONECT N1 2 C2 C11 CONECT C2 3 N1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C4A H3 CONECT C4A 3 C4 N5 C11 CONECT N5 3 C4A C6 C12 CONECT C6 3 N5 C6A O13 CONECT C6A 3 C6 C7 C10 CONECT C7 3 C6A C8 H4 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 N10 H5 CONECT N10 2 C9 C10 CONECT C10 3 C6A N10 N11 CONECT N11 3 C10 C11 C14 CONECT C11 3 N1 C4A N11 CONECT C12 4 N5 H6 H7 H8 CONECT O13 1 C6 CONECT C14 4 N11 C15 H9 H10 CONECT C15 4 C14 H11 H12 H13 CONECT C16 4 C8 C17 H14 H15 CONECT C17 4 C16 O18 H16 H17 CONECT O18 2 C17 C19 CONECT C19 3 O18 C20 C25 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 N22 H19 CONECT N22 3 C21 O23 C24 CONECT O23 2 N22 H20 CONECT C24 3 N22 C25 C26 CONECT C25 3 C19 C24 C29 CONECT C26 3 C24 C27 H21 CONECT C27 3 C26 C28 H22 CONECT C28 3 C27 C29 H23 CONECT C29 3 C25 C28 H24 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 O23 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C28 CONECT H24 1 C29 END HET 1WT 57 HETNAM 1WT 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethy HETNAM 2 1WT l]dipyrido[3,2-[1,4]diazepin-6-one FORMUL 1WT C25 H24 N5 O3 RESIDUE 1WU 33 CONECT F7 1 C3 CONECT C3 3 F7 C5 C1 CONECT C5 3 C3 C6 H1 CONECT C6 3 C5 C8 C4 CONECT C8 4 C6 N9 H2 H3 CONECT N9 3 C8 H4 H5 CONECT C4 3 C6 C2 H7 CONECT C2 3 C4 C1 H8 CONECT C1 3 C3 C2 O10 CONECT O10 2 C1 C15 CONECT C15 3 O10 C13 C16 CONECT C13 3 C15 C11 H9 CONECT C16 3 C15 C14 H10 CONECT C14 3 C16 C12 H11 CONECT C12 3 C14 C18 C11 CONECT C18 4 C12 O19 H12 H6 CONECT O19 2 C18 B17 CONECT B17 3 O19 C11 O20 CONECT C11 3 C13 C12 B17 CONECT O20 2 B17 H13 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 N9 CONECT H5 1 N9 CONECT H7 1 C4 CONECT H8 1 C2 CONECT H9 1 C13 CONECT H10 1 C16 CONECT H11 1 C14 CONECT H12 1 C18 CONECT H13 1 O20 CONECT H6 1 C18 END HET 1WU 33 HETSYN 1WU 6-[4-(aminomethyl)-2-fluorophenoxy]benzo[c][1,2]oxaboro HETSYN 2 1WU l-1(3H)-ol HETNAM 1WU 6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1( HETNAM 2 1WU 3H)-ol FORMUL 1WU C14 H13 B1 F1 N1 O3 RESIDUE 1WV 53 CONECT C10 4 C09 C11 H1 H7 CONECT C13 4 C12 C14 H2 H9 CONECT C17 4 O16 C18 H3 H4 CONECT C20 4 C18 O21 H5 H6 CONECT C07 3 C08 H8 C1 CONECT C08 3 C07 C09 H10 CONECT C09 4 C10 C08 H12 H13 CONECT C11 4 C10 C12 H14 H11 CONECT C12 4 C13 C11 H15 H19 CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C17 C14 CONECT C18 4 C17 C20 O19 H16 CONECT O19 2 C18 H17 CONECT O21 2 C20 H18 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C17 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H8 1 C07 CONECT H10 1 C08 CONECT H12 1 C09 CONECT H13 1 C09 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C18 CONECT H17 1 O19 CONECT H18 1 O21 CONECT C1 4 C07 C2 H20 H21 CONECT C2 4 C1 C3 H22 H23 CONECT C3 4 C2 C4 H24 H25 CONECT C4 4 C3 C5 H26 H27 CONECT C5 4 C4 C6 H28 H29 CONECT C6 4 C5 H30 H31 H32 CONECT H7 1 C10 CONECT H9 1 C13 CONECT H11 1 C11 CONECT H19 1 C12 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H24 1 C3 CONECT H25 1 C3 CONECT H26 1 C4 CONECT H27 1 C4 CONECT H28 1 C5 CONECT H29 1 C5 CONECT H30 1 C6 CONECT H31 1 C6 CONECT H32 1 C6 END HET 1WV 53 HETNAM 1WV (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate FORMUL 1WV C17 H32 O4 RESIDUE 1WW 36 CONECT C1 3 C2 C4 H1 CONECT CL1 1 C17 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C5 H3 CONECT C4 3 C1 C6 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 I7 CONECT I7 1 C6 CONECT C8 4 C2 N9 H8 H8A CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O11 C13 CONECT O11 1 C10 CONECT C12 3 C13 C15 O19 CONECT C13 3 C10 C12 C14 CONECT C14 3 C13 C16 H14 CONECT C15 3 C12 C17 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 CL1 C15 C16 CONECT O19 2 C12 C20 CONECT C20 4 O19 C21 H20 H20A CONECT C21 3 C20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 HO23 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN9 1 N9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO23 1 O23 END HET 1WW 36 HETNAM 1WW {5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic aci HETNAM 2 1WW d FORMUL 1WW C16 H13 Cl1 I1 N1 O4 RESIDUE 1WX 36 CONECT C1 3 C2 C3 C7 CONECT C2 3 C1 C4 F24 CONECT C3 3 C1 C5 F27 CONECT C4 3 C2 C6 F25 CONECT C5 3 C3 C6 F26 CONECT C6 3 C4 C5 BR2 CONECT C7 4 C1 N8 H1 H2 CONECT C9 3 C10 O16 N8 CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C13 O17 CONECT C12 3 C10 C14 H3 CONECT C13 3 C11 C15 H4 CONECT C14 3 C12 C15 H5 CONECT C15 3 C13 C14 CL2 CONECT C18 4 C19 O17 H6 H7 CONECT C19 3 C18 O21 O20 CONECT O21 2 C19 H8 CONECT O20 1 C19 CONECT O17 2 C11 C18 CONECT CL2 1 C15 CONECT O16 1 C9 CONECT N8 3 C7 C9 H9 CONECT F27 1 C3 CONECT F24 1 C2 CONECT F25 1 C4 CONECT F26 1 C5 CONECT BR2 1 C6 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 O21 CONECT H9 1 N8 END HET 1WX 36 HETNAM 1WX {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chl HETNAM 2 1WX orophenoxy}acetic acid FORMUL 1WX C16 H9 Br1 Cl1 F4 N1 O4 RESIDUE 1WY 50 CONECT C2 3 N1 N4 N7 CONECT C3 3 C5 C22 N1 CONECT C5 3 C3 C6 CL1 CONECT C6 3 C5 N4 H1 CONECT C8 3 N7 C10 C9 CONECT C11 3 C13 C9 N16 CONECT C12 3 C10 C13 H2 CONECT O14 2 C15 C10 CONECT C15 4 O14 H3 H4 H5 CONECT C17 3 C19 N16 O18 CONECT C19 4 C17 C20 H6 H7 CONECT C23 3 C22 N25 H8 CONECT C24 3 C27 C22 C26 CONECT C27 3 C24 C28 H9 CONECT C30 3 C28 C29 H10 CONECT CL1 1 C5 CONECT C22 3 C3 C23 C24 CONECT C28 3 C27 C30 H11 CONECT C29 3 C30 C26 H12 CONECT C26 3 C24 C29 N25 CONECT N25 3 C23 C26 H13 CONECT N1 2 C2 C3 CONECT N4 2 C2 C6 CONECT N7 3 C2 C8 H14 CONECT C10 3 C8 C12 O14 CONECT C13 3 C11 C12 H15 CONECT C9 3 C8 C11 H16 CONECT N16 3 C11 C17 H17 CONECT O18 1 C17 CONECT C20 4 C19 H18 H19 H20 CONECT H1 1 C6 CONECT H2 1 C12 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C19 CONECT H7 1 C19 CONECT H8 1 C23 CONECT H9 1 C27 CONECT H10 1 C30 CONECT H11 1 C28 CONECT H12 1 C29 CONECT H13 1 N25 CONECT H14 1 N7 CONECT H15 1 C13 CONECT H16 1 C9 CONECT H17 1 N16 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C20 END HET 1WY 50 HETNAM 1WY N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}- HETNAM 2 1WY 4-methoxyphenyl)propanamide FORMUL 1WY C22 H20 Cl1 N5 O2 RESIDUE 1WZ 44 CONECT CAA 4 CAP H1 H2 H3 CONECT CAP 3 CAA CAJ CAT CONECT CAJ 3 CAP CAR H4 CONECT CAT 3 CAP OAG CAQ CONECT OAG 2 CAT H5 CONECT CAQ 3 CAT CAB CAK CONECT CAB 4 CAQ H6 H7 H8 CONECT CAK 3 CAQ CAR H9 CONECT CAR 3 CAJ CAK CAH CONECT CAH 3 CAR CAI H10 CONECT CAI 3 CAH CAS H11 CONECT CAS 3 CAI CAM CAL CONECT CAM 3 CAS CAV H12 CONECT CAL 3 CAS CAU H13 CONECT CAU 3 CAL CAO CAN CONECT CAO 3 CAU OAF OAE CONECT OAF 2 CAO H14 CONECT OAE 1 CAO CONECT CAN 3 CAU CAV H15 CONECT CAV 3 CAM CAN NAW CONECT NAW 3 CAV CAD CAC CONECT CAD 4 NAW H16 H17 H18 CONECT CAC 4 NAW H19 H20 H21 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 OAG CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAK CONECT H10 1 CAH CONECT H11 1 CAI CONECT H12 1 CAM CONECT H13 1 CAL CONECT H14 1 OAF CONECT H15 1 CAN CONECT H16 1 CAD CONECT H17 1 CAD CONECT H18 1 CAD CONECT H19 1 CAC CONECT H20 1 CAC CONECT H21 1 CAC END HET 1WZ 44 HETSYN 1WZ (E)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethylstyryl)b HETSYN 2 1WZ enzoic acid HETNAM 1WZ 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylpheny HETNAM 2 1WZ l)ethenyl]benzoic acid FORMUL 1WZ C19 H21 N1 O3 RESIDUE 1X0 26 CONECT C17 3 C18 O19 OXT CONECT C18 4 C17 N20 C24 H14 CONECT O19 1 C17 CONECT N20 3 C18 H15 H1 CONECT C24 4 C18 C25 H16 H17 CONECT C25 4 C24 C26 H18 H19 CONECT C26 4 C25 C27 H20 H21 CONECT C27 4 C26 C28 H22 H23 CONECT C28 3 C27 H24 C1 CONECT H14 1 C18 CONECT H15 1 N20 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT OXT 2 C17 HXT CONECT HXT 1 OXT CONECT H1 1 N20 CONECT C1 3 C28 H2 H3 CONECT H2 1 C1 CONECT H3 1 C1 END HET 1X0 26 HETNAM 1X0 (2S)-2-aminooct-7-enoic acid FORMUL 1X0 C8 H15 N1 O2 RESIDUE 1X1 24 CONECT C30 3 N31 O32 OXT CONECT N31 3 C30 C33 C37 CONECT O32 1 C30 CONECT C33 4 N31 C34 H28 H29 CONECT C34 3 C33 C35 C38 CONECT C35 3 C34 C36 C41 CONECT C36 4 C35 C37 H30 H31 CONECT C37 4 N31 C36 H32 H33 CONECT C38 3 C34 C39 H34 CONECT C39 3 C38 C40 H35 CONECT C40 3 C39 C41 H36 CONECT C41 3 C35 C40 H37 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C38 CONECT H35 1 C39 CONECT H36 1 C40 CONECT H37 1 C41 CONECT OXT 2 C30 HXT CONECT HXT 1 OXT END HET 1X1 24 HETNAM 1X1 3,4-dihydroisoquinoline-2(1H)-carboxylic acid FORMUL 1X1 C10 H11 N1 O2 RESIDUE 1X2 32 CONECT C10 3 C11 C15 C09 CONECT C11 3 C10 C12 H1 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 C14 H3 CONECT C14 3 C13 C15 H4 CONECT C15 3 C10 C14 H5 CONECT S01 1 C02 CONECT C02 2 S01 N03 CONECT N03 2 C02 C04 CONECT C04 4 N03 C05 H8 H9 CONECT C05 4 C04 C06 H10 H11 CONECT C06 4 C05 C07 H12 H13 CONECT C07 4 C06 C08 H14 H15 CONECT C08 4 C07 C09 H16 H17 CONECT C09 4 C10 C08 H18 H19 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 C15 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C05 CONECT H11 1 C05 CONECT H12 1 C06 CONECT H13 1 C06 CONECT H14 1 C07 CONECT H15 1 C07 CONECT H16 1 C08 CONECT H17 1 C08 CONECT H18 1 C09 CONECT H19 1 C09 END HET 1X2 32 HETNAM 1X2 6-isothiocyanatohexylbenzene FORMUL 1X2 C13 H17 N1 S1 RESIDUE 1X3 103 CONECT C21 3 O22 O23 N20 CONECT O22 1 C21 CONECT O23 2 C21 C42 CONECT C42 4 O23 C46 C43 H38 CONECT C46 4 C42 C45 H45 H46 CONECT C45 4 C46 C44 H43 H44 CONECT C44 4 C45 C43 H41 H42 CONECT C43 4 C42 C44 H39 H40 CONECT C17 3 C18 O19 N10 CONECT C18 4 C17 N20 C24 H14 CONECT O19 1 C17 CONECT N20 3 C21 C18 H15 CONECT C24 4 C18 C25 H16 H17 CONECT C25 4 C24 C26 H18 H19 CONECT C26 4 C25 C27 H20 H21 CONECT C27 4 C26 C28 H22 H23 CONECT C28 4 C27 C29 H24 H25 CONECT C1 4 C2 C3 H1 H2 CONECT C2 4 C1 C3 N4 C6 CONECT C3 4 C1 C2 C8 H3 CONECT N4 3 C2 C14 H4 CONECT O5 1 C6 CONECT C6 3 C2 O5 N7 CONECT C8 4 C3 C29 H6 H7 CONECT C29 4 C28 C8 H26 H27 CONECT N7 3 C6 S47 H5 CONECT S47 4 N7 O49 O50 C48 CONECT O49 1 S47 CONECT O50 1 S47 CONECT C48 4 S47 C52 C51 H47 CONECT C52 4 C48 C51 H50 H51 CONECT C51 4 C48 C52 H48 H49 CONECT N10 3 C17 C11 C9 CONECT C11 4 N10 C14 C12 H10 CONECT C14 3 N4 C11 O15 CONECT O15 1 C14 CONECT C12 4 C11 C13 H11 H12 CONECT C13 4 C12 C9 O16 H13 CONECT C9 4 N10 C13 H8 H9 CONECT O16 2 C13 C30 CONECT C30 3 O16 N31 O32 CONECT N31 3 C30 C33 C37 CONECT O32 1 C30 CONECT C33 4 N31 C34 H28 H29 CONECT C34 3 C33 C35 C38 CONECT C35 3 C34 C36 C41 CONECT C36 4 C35 C37 H30 H31 CONECT C37 4 N31 C36 H32 H33 CONECT C38 3 C34 C39 H34 CONECT C39 3 C38 C40 H35 CONECT C40 3 C39 C41 H36 CONECT C41 3 C35 C40 H37 CONECT H38 1 C42 CONECT H45 1 C46 CONECT H46 1 C46 CONECT H43 1 C45 CONECT H44 1 C45 CONECT H41 1 C44 CONECT H42 1 C44 CONECT H39 1 C43 CONECT H40 1 C43 CONECT H14 1 C18 CONECT H15 1 N20 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 N4 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H5 1 N7 CONECT H47 1 C48 CONECT H50 1 C52 CONECT H51 1 C52 CONECT H48 1 C51 CONECT H49 1 C51 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C38 CONECT H35 1 C39 CONECT H36 1 C40 CONECT H37 1 C41 END HET 1X3 103 HETNAM 1X3 (2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]ami HETNAM 2 1X3 no}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxoocta HETNAM 3 1X3 decahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopent HETNAM 4 1X3 adecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate FORMUL 1X3 C37 H51 N5 O9 S1 RESIDUE 1X4 23 CONECT O1P 2 P H1 CONECT P 4 O1P O2P O3P O5' CONECT O2P 1 P CONECT O3P 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O1' C3' H5 CONECT O1' 2 C4' C1' CONECT C3' 4 C4' C2' H6 H7 CONECT C2' 4 C3' C1' H8 H9 CONECT C1' 4 O1' C2' O1 H10 CONECT O1 2 C1' H11 CONECT H1 1 O1P CONECT H2 1 O3P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 C3' CONECT H8 1 C2' CONECT H9 1 C2' CONECT H10 1 C1' CONECT H11 1 O1 END HET 1X4 23 HETNAM 1X4 2,3-dideoxyribose-5-phosphate FORMUL 1X4 C5 H11 O6 P1 RESIDUE 1X5 43 CONECT CAA 3 CAB CAC NAD CONECT CAB 3 CAA CAE CAF CONECT CAC 3 CAA CAG HAC CONECT NAD 3 CAA CAU HNAD CONECT CAE 3 CAB CAH HAE CONECT CAF 3 CAB OAI OAJ CONECT CAG 3 CAC CAH HAG CONECT CAH 3 CAE CAG NAQ CONECT OAI 2 CAF HOAI CONECT OAJ 1 CAF CONECT CAK 3 CAL CAM CAN CONECT CAL 3 CAK CAO HAL CONECT CAM 3 CAK NAP HAM CONECT CAN 4 CAK NAQ HAN HANA CONECT CAO 3 CAL CAR HAO CONECT NAP 2 CAM CAR CONECT NAQ 3 CAH CAN CAS CONECT CAR 3 CAO NAP HAR CONECT CAS 4 NAQ HAS HASA HASB CONECT CAT 4 CAU CAV CAW HAT CONECT CAU 3 NAD CAT OAX CONECT CAV 4 CAT CAW HAV HAVA CONECT CAW 4 CAT CAV HAW HAWA CONECT OAX 1 CAU CONECT HAC 1 CAC CONECT HNAD 1 NAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HOAI 1 OAI CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW END HET 1X5 43 HETNAM 1X5 2-[(cyclopropylcarbonyl)amino]-5-[methyl(pyridin-3-ylme HETNAM 2 1X5 thyl)amino]benzoic acid FORMUL 1X5 C18 H19 N3 O3 RESIDUE 1X6 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB1C HB2C CONECT OG 2 CB C7 CONECT C7 3 OG O8 C6 CONECT O8 1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 N4 H5 CONECT N4 3 C5 H41N H42N CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT H6 1 C6 CONECT H5 1 C5 CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT HXT 1 OXT END HET 1X6 22 HETNAM 1X6 O-[(2E)-3-AMINOPROP-2-ENOYL]-L-SERINE FORMUL 1X6 C6 H10 N2 O4 RESIDUE 1X7 20 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 S12 CONECT N6 2 C7 C5 CONECT C7 3 C2 N6 N8 CONECT C9 3 C4 O10 N11 CONECT C13 3 C1 S12 BR1 CONECT C4 3 C3 C9 C5 CONECT C5 3 N6 C4 H2 CONECT N8 3 C7 H3 H4 CONECT O10 1 C9 CONECT N11 3 C9 H5 H6 CONECT S12 2 C3 C13 CONECT BR1 1 C13 CONECT H1 1 C1 CONECT H2 1 C5 CONECT H3 1 N8 CONECT H4 1 N8 CONECT H5 1 N11 CONECT H6 1 N11 END HET 1X7 20 HETNAM 1X7 4-amino-2-bromothieno[3,2-c]pyridine-7-carboxamide FORMUL 1X7 C8 H6 Br1 N3 O1 S1 RESIDUE 1X8 24 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 S12 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 N6 H2 CONECT N6 2 C5 C7 CONECT C7 3 C2 N6 N8 CONECT N8 3 C7 H3 H4 CONECT C9 3 C4 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 H5 H6 CONECT S12 2 C3 C13 CONECT C13 3 C1 S12 C14 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 H7 H8 CONECT H1 1 C1 CONECT H2 1 C5 CONECT H3 1 N8 CONECT H4 1 N8 CONECT H5 1 N11 CONECT H6 1 N11 CONECT H7 1 N16 CONECT H8 1 N16 END HET 1X8 24 HETNAM 1X8 4-aminothieno[3,2-c]pyridine-2,7-dicarboxamide FORMUL 1X8 C9 H8 N4 O2 S1 RESIDUE 1X9 33 CONECT O1 1 C1 CONECT C1 3 O1 N C2 CONECT N 3 C1 H1 H2 CONECT C2 4 C1 O2 C3 H3 CONECT O2 2 C2 C3 CONECT C3 4 C2 O2 C1' H4 CONECT C1' 3 C3 O1' C2' CONECT O1' 1 C1' CONECT C2' 4 C1' C3' H5 H6 CONECT C3' 4 C2' C4' H7 H8 CONECT C4' 3 C3' C5' H9 CONECT C5' 3 C4' C6' H10 CONECT C6' 4 C5' C7' H11 H12 CONECT C7' 3 C6' C8' H13 CONECT C8' 3 C7' C9' H14 CONECT C9' 4 C8' H15 H16 H17 CONECT H1 1 N CONECT H2 1 N CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C2' CONECT H6 1 C2' CONECT H7 1 C3' CONECT H8 1 C3' CONECT H9 1 C4' CONECT H10 1 C5' CONECT H11 1 C6' CONECT H12 1 C6' CONECT H13 1 C7' CONECT H14 1 C8' CONECT H15 1 C9' CONECT H16 1 C9' CONECT H17 1 C9' END HET 1X9 33 HETSYN 1X9 (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxami HETSYN 2 1X9 de HETNAM 1X9 Cerulenin FORMUL 1X9 C12 H17 N1 O3 RESIDUE 1XA 23 CONECT CAI 3 CAJ CAH H1 CONECT CAJ 3 CAI CAK H2 CONECT CAK 3 CAJ CAL H3 CONECT CAL 3 CAK CAM H4 CONECT CAM 3 CAL CAH H5 CONECT CAH 3 CAI CAM CAD CONECT CAD 3 CAH CAE CAC CONECT CAE 3 CAD CAG NAA CONECT CAG 4 CAE H6 H7 H8 CONECT NAA 2 CAE OAB CONECT OAB 2 NAA CAC CONECT CAC 3 CAD OAB NAF CONECT NAF 3 CAC H9 H10 CONECT H1 1 CAI CONECT H2 1 CAJ CONECT H3 1 CAK CONECT H4 1 CAL CONECT H5 1 CAM CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAG CONECT H9 1 NAF CONECT H10 1 NAF END HET 1XA 23 HETNAM 1XA 3-methyl-4-phenyl-1,2-oxazol-5-amine FORMUL 1XA C10 H10 N2 O1 RESIDUE 1XB 45 CONECT C23 3 C24 C22 H1 CONECT C28 3 C27 C22 H2 CONECT C24 3 C23 C25 H3 CONECT C27 3 C28 C25 H4 CONECT C8 3 C6 C9 C12 CONECT C22 3 C23 C28 C21 CONECT C5 3 C3 C6 C21 CONECT C3 3 C5 C2 C4 CONECT C25 3 C24 C27 CL2 CONECT C6 3 C8 C5 S7 CONECT C9 3 C8 C14 O10 CONECT C12 3 C8 C13 N11 CONECT C2 3 C3 C1 S7 CONECT C21 3 C22 C5 N20 CONECT C17 3 C16 N18 O19 CONECT C14 4 C9 C16 N20 H5 CONECT C4 4 C3 H6 H7 H8 CONECT C13 4 C12 H9 H10 H11 CONECT C1 4 C2 H12 H13 H14 CONECT C16 4 C17 C14 H15 H16 CONECT N11 2 C12 O10 CONECT N20 2 C21 C14 CONECT N18 3 C17 H17 H18 CONECT O19 1 C17 CONECT O10 2 C9 N11 CONECT S7 2 C6 C2 CONECT CL2 1 C25 CONECT H1 1 C23 CONECT H2 1 C28 CONECT H3 1 C24 CONECT H4 1 C27 CONECT H5 1 C14 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 N18 CONECT H18 1 N18 END HET 1XB 45 HETNAM 1XB 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxaz HETNAM 2 1XB olo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide FORMUL 1XB C20 H18 Cl1 N3 O2 S1 RESIDUE 1XC 68 CONECT C4 3 C3 S5 C44 CONECT C7 3 C8 S5 C12 CONECT C8 3 C7 C9 H1 CONECT C10 3 C13 C9 C11 CONECT C13 4 C10 N14 H2 H3 CONECT C15 3 N14 C16 O42 CONECT C17 3 C16 N18 H4 CONECT C20 3 C19 N21 H5 CONECT C22 4 C24 N21 O38 H6 CONECT C24 4 C22 O25 C27 H7 CONECT F1 1 C2 CONECT C2 3 F1 C3 C47 CONECT C3 3 C4 C2 H8 CONECT S5 4 C4 C7 O6 O43 CONECT O6 1 S5 CONECT C9 3 C8 C10 H9 CONECT C11 3 C10 C12 H10 CONECT C12 3 C7 C11 H11 CONECT N14 3 C13 C15 H12 CONECT C16 3 C15 C17 C41 CONECT N18 3 C17 C19 C39 CONECT C19 3 C20 N18 H13 CONECT N21 3 C20 C22 C39 CONECT O25 2 C24 H14 CONECT C27 4 C24 O28 C30 H15 CONECT O28 2 C27 H16 CONECT C30 4 C27 C31 O38 H17 CONECT C31 4 C30 O32 H18 H19 CONECT O32 2 C31 P33 CONECT P33 4 O32 O34 O35 O36 CONECT O34 2 P33 H20 CONECT O35 2 P33 H21 CONECT O36 1 P33 CONECT O38 2 C22 C30 CONECT C39 3 N18 N21 C40 CONECT C40 3 C39 C41 H22 CONECT C41 3 C16 C40 H23 CONECT O42 1 C15 CONECT O43 1 S5 CONECT C44 3 C4 C45 H24 CONECT C45 3 C44 F46 C47 CONECT F46 1 C45 CONECT C47 3 C2 C45 H25 CONECT H1 1 C8 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 C22 CONECT H7 1 C24 CONECT H8 1 C3 CONECT H9 1 C9 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 N14 CONECT H13 1 C19 CONECT H14 1 O25 CONECT H15 1 C27 CONECT H16 1 O28 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 C31 CONECT H20 1 O34 CONECT H21 1 O35 CONECT H22 1 C40 CONECT H23 1 C41 CONECT H24 1 C44 CONECT H25 1 C47 END HET 1XC 68 HETNAM 1XC 6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1 HETNAM 2 1XC -(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyri HETNAM 3 1XC din-1-ium FORMUL 1XC C26 H25 F2 N3 O10 P1 S1 1+ RESIDUE 1XD 45 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 N8 H3 H4 CONECT C13 3 C12 N14 H5 CONECT C15 3 N14 C16 H6 CONECT C24 3 C23 C25 H7 CONECT C26 3 C25 C27 H8 CONECT C28 3 C23 C27 H9 CONECT C1 3 C6 C2 H10 CONECT C2 3 C1 C3 H11 CONECT C3 3 C4 C2 S20 CONECT N8 3 C7 C9 H12 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C19 CONECT C12 3 C13 C11 H13 CONECT N14 3 C13 C15 C18 CONECT C16 3 C15 N17 H14 CONECT N17 2 C16 C18 CONECT C18 3 N14 N17 C19 CONECT C19 3 C11 C18 H15 CONECT S20 4 C3 O21 O22 C23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 3 C24 C28 S20 CONECT C25 3 C24 C26 F30 CONECT C27 3 C26 C28 F29 CONECT F29 1 C27 CONECT F30 1 C25 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C13 CONECT H6 1 C15 CONECT H7 1 C24 CONECT H8 1 C26 CONECT H9 1 C28 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 N8 CONECT H13 1 C12 CONECT H14 1 C16 CONECT H15 1 C19 END HET 1XD 45 HETNAM 1XD N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a HETNAM 2 1XD ]pyridine-7-carboxamide FORMUL 1XD C21 H15 F2 N3 O3 S1 RESIDUE 1XE 86 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H1 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H2 H3 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H4 CONECT N9A 3 C4A C8A C1B CONECT C1B 3 N9A C2B O4B CONECT C2B 3 C1B O2B C3B CONECT O2B 2 C2B H5 CONECT C3B 3 C2B O3B C4B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 2 P3B H6 CONECT O8A 2 P3B H7 CONECT O9A 1 P3B CONECT C4B 3 C3B O4B C5B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H8 H9 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A H10 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A H11 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H12 H13 CONECT CDP 4 CBP H14 H15 H16 CONECT CEP 4 CBP H17 H18 H19 CONECT CAP 4 CBP OAP C9P H20 CONECT OAP 2 CAP H21 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P H22 CONECT C7P 4 N8P C6P H23 H24 CONECT C6P 4 C7P C5P H25 H26 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P H27 CONECT C3P 3 N4P C2P H28 CONECT C2P 3 C3P S1P H29 CONECT S1P 2 C2P C1 CONECT C1 4 S1P C2 H30 H31 CONECT C2 4 C1 O21 O1 H34 CONECT O21 2 C2 H32 CONECT O1 2 C2 H33 CONECT H1 1 C2A CONECT H2 1 N6A CONECT H3 1 N6A CONECT H4 1 C8A CONECT H5 1 O2B CONECT H6 1 O7A CONECT H7 1 O8A CONECT H8 1 C5B CONECT H9 1 C5B CONECT H10 1 O1A CONECT H11 1 O5A CONECT H12 1 CCP CONECT H13 1 CCP CONECT H14 1 CDP CONECT H15 1 CDP CONECT H16 1 CDP CONECT H17 1 CEP CONECT H18 1 CEP CONECT H19 1 CEP CONECT H20 1 CAP CONECT H21 1 OAP CONECT H22 1 N8P CONECT H23 1 C7P CONECT H24 1 C7P CONECT H25 1 C6P CONECT H26 1 C6P CONECT H27 1 N4P CONECT H28 1 C3P CONECT H29 1 C2P CONECT H30 1 C1 CONECT H31 1 C1 CONECT H32 1 O21 CONECT H33 1 O1 CONECT H34 1 C2 END HET 1XE 86 HETNAM 1XE [5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)fu HETNAM 2 1XE ran-2-yl]methyl (3R)-4-{[3-({(E)-2-[(2,2-dihydroxyethyl HETNAM 3 1XE )sulfanyl]ethenyl}amino)-3-oxopropyl]amino}-3-hydroxy-2 HETNAM 4 1XE ,2-dimethyl-4-oxobutyl dihydrogen diphosphate FORMUL 1XE C23 H34 N7 O18 P3 S1 RESIDUE 1XF 27 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N10 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H4 CONECT C07 3 C05 O08 O09 CONECT O08 2 C07 H5 CONECT O09 1 C07 CONECT N10 3 C04 C11 H6 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 S14 H7 H8 CONECT S14 2 C13 C15 CONECT C15 3 S14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 H9 H10 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 O08 CONECT H6 1 N10 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 N17 CONECT H10 1 N17 END HET 1XF 27 HETNAM 1XF 2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid FORMUL 1XF C10 H10 N2 O4 S1 RESIDUE 1XG 35 CONECT C1 3 N1 C2 O2 CONECT N1 3 C1 H1 H2 CONECT O1 1 C4 CONECT C2 4 C1 C3 H3 H4 CONECT O2 1 C1 CONECT C3 4 C2 O3 C4 H5 CONECT O3 2 C3 H6 CONECT C4 3 O1 C3 C5 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 3 C6 C8 H11 CONECT C8 3 C7 C9 H12 CONECT C9 4 C8 C10 H13 H14 CONECT C10 3 C9 C11 H15 CONECT C11 3 C10 C12 H16 CONECT C12 4 C11 H17 H18 H19 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 END HET 1XG 35 HETNAM 1XG (3R,7E,10E)-3-hydroxy-4-oxododeca-7,10-dienamide FORMUL 1XG C12 H19 N1 O3 RESIDUE 1XH 51 CONECT CAA 3 CAP HAA HAAA CONECT CAB 4 CAT HAB HABA HABB CONECT CAC 4 CAV HAC HACA HACB CONECT CAD 4 CAW HAD HADA HADB CONECT OAE 1 CAR CONECT OAF 1 CAS CONECT CAG 3 CAH CAR H12 CONECT CAH 3 CAG CAS HAH CONECT CAI 3 CAQ CAR HAI CONECT CAJ 4 CAK CAL HAJ HAJA CONECT CAK 4 CAJ CAP HAK HAKA CONECT CAL 4 CAJ CAU HAL HALA CONECT CAM 4 CAN CAT HAM HAMA CONECT CAN 4 CAM CAV HAN HANA CONECT CAO 4 CAQ CAW HAO H26 CONECT CAP 3 CAA CAK CAV CONECT CAQ 3 CAI CAO CAS CONECT CAR 3 OAE CAG CAI CONECT CAS 3 OAF CAH CAQ CONECT CAT 4 CAB CAM CAW HAT CONECT CAU 4 CAL CAV CAW HAU CONECT CAV 4 CAC CAN CAP CAU CONECT CAW 4 CAD CAO CAT CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT H12 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT H26 1 CAO CONECT HAT 1 CAT CONECT HAU 1 CAU END HET 1XH 51 HETSYN 1XH Arenarone HETNAM 1XH 2-{[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidenedecah HETNAM 2 1XH ydronaphthalen-1-yl]methyl}cyclohexa-2,5-diene-1,4-dion HETNAM 3 1XH e FORMUL 1XH C21 H28 O2 RESIDUE 1XJ 120 CONECT C4 3 C17 C14 H1 CONECT C5 3 C15 C17 H2 CONECT C6 3 C8 C18 H3 CONECT C7 3 C9 C18 H4 CONECT C8 3 C6 C19 H5 CONECT C10 3 C13 C20 H6 CONECT C13 3 C10 C22 H7 CONECT C15 3 C5 C24 H8 CONECT C17 3 C4 C5 C25 CONECT C20 3 C10 C23 N51 CONECT C21 3 C11 C12 S62 CONECT C22 3 C13 C16 S64 CONECT C24 3 C15 C14 CL6 CONECT C26 3 C25 C29 C42 CONECT C28 4 C25 C30 H9 H10 CONECT C1 3 C2 C3 H11 CONECT C2 3 C1 C11 H12 CONECT C3 3 C1 C12 H13 CONECT C9 3 C7 C19 H14 CONECT C11 3 C21 C2 H15 CONECT C12 3 C21 C3 H16 CONECT C14 3 C4 C24 H17 CONECT C16 3 C22 C23 H18 CONECT C18 3 C6 C7 C27 CONECT C19 3 C8 C9 N48 CONECT C23 3 C20 C16 S63 CONECT C25 3 C17 C26 C28 CONECT C27 3 C18 N52 O53 CONECT C29 4 C26 C39 H19 H20 CONECT C30 4 C28 C39 H21 H22 CONECT C31 4 C33 N48 H23 H24 CONECT C32 4 C34 N48 H25 H26 CONECT C33 4 C31 N49 H27 H28 CONECT C34 4 C32 N49 H29 H30 CONECT C35 4 C37 N50 H31 H32 CONECT C36 4 C38 N50 H33 H34 CONECT C37 4 C35 O58 H35 H36 CONECT C38 4 C36 O58 H37 H38 CONECT C39 4 C29 C30 C40 C41 CONECT C40 4 C39 H39 H40 H41 CONECT C41 4 C39 H42 H43 H44 CONECT C42 4 C26 N49 H45 H46 CONECT C43 4 C44 C46 H47 H48 CONECT C44 4 C43 N50 H49 H50 CONECT C45 4 C46 S62 H51 H52 CONECT C46 4 C43 C45 N51 H53 CONECT C47 4 F59 F60 F61 S63 CONECT N48 3 C19 C31 C32 CONECT N51 3 C20 C46 H54 CONECT N52 3 C27 S64 H55 CONECT N49 3 C33 C34 C42 CONECT N50 3 C35 C36 C44 CONECT O53 1 C27 CONECT O54 1 S63 CONECT O55 1 S63 CONECT O56 1 S64 CONECT O57 1 S64 CONECT O58 2 C37 C38 CONECT F59 1 C47 CONECT F60 1 C47 CONECT F61 1 C47 CONECT S62 2 C21 C45 CONECT S63 4 C23 C47 O54 O55 CONECT S64 4 C22 N52 O56 O57 CONECT CL6 1 C24 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C1 CONECT H12 1 C2 CONECT H13 1 C3 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C34 CONECT H30 1 C34 CONECT H31 1 C35 CONECT H32 1 C35 CONECT H33 1 C36 CONECT H34 1 C36 CONECT H35 1 C37 CONECT H36 1 C37 CONECT H37 1 C38 CONECT H38 1 C38 CONECT H39 1 C40 CONECT H40 1 C40 CONECT H41 1 C40 CONECT H42 1 C41 CONECT H43 1 C41 CONECT H44 1 C41 CONECT H45 1 C42 CONECT H46 1 C42 CONECT H47 1 C43 CONECT H48 1 C43 CONECT H49 1 C44 CONECT H50 1 C44 CONECT H51 1 C45 CONECT H52 1 C45 CONECT H53 1 C46 CONECT H54 1 N51 CONECT H55 1 N52 END HET 1XJ 120 HETNAM 1XJ 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-y HETNAM 2 1XJ l]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl HETNAM 3 1XJ )-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluorometh HETNAM 4 1XJ yl)sulfonyl]phenyl)sulfonyl]benzamide FORMUL 1XJ C47 H55 Cl1 F3 N5 O6 S3 RESIDUE 1XL 39 CONECT OAD 2 CAJ H1 CONECT CAJ 4 OAD CAT H2 H3 CONECT CAT 4 CAJ OAE CAV H4 CONECT OAE 2 CAT H5 CONECT CAV 4 CAT OAG CAU H6 CONECT OAG 2 CAV H7 CONECT CAU 4 CAV OAF CAK H8 CONECT OAF 2 CAU H9 CONECT CAK 4 CAU N8 H10 H11 CONECT N8 3 CAK C7 C8A CONECT C7 3 N8 C6 H12 CONECT C8A 3 N8 N1 C4A CONECT N1 2 C8A C2 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H14 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C8A C4 N5 CONECT N5 2 C4A C6 CONECT C6 3 C7 N5 CAI CONECT CAI 4 C6 OAC H15 H16 CONECT OAC 2 CAI H17 CONECT H1 1 OAD CONECT H2 1 CAJ CONECT H3 1 CAJ CONECT H4 1 CAT CONECT H5 1 OAE CONECT H6 1 CAV CONECT H7 1 OAG CONECT H8 1 CAU CONECT H9 1 OAF CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 C7 CONECT H14 1 N3 CONECT H15 1 CAI CONECT H16 1 CAI CONECT H17 1 OAC END HET 1XL 39 HETNAM 1XL 1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteri HETNAM 2 1XL din-8(2H)-yl]-D-arabinitol FORMUL 1XL C12 H16 N4 O7 RESIDUE 1XM 16 CONECT N1 3 C2 H1 H2 CONECT C2 3 N1 N3 C11 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 N6 CONECT S5 1 C4 CONECT N6 3 C4 C7 H3 CONECT C7 3 N6 N8 C11 CONECT N8 3 C7 N9 H4 CONECT N9 2 N8 C10 CONECT C10 3 N9 C11 H5 CONECT C11 3 C2 C7 C10 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 N6 CONECT H4 1 N8 CONECT H5 1 C10 END HET 1XM 16 HETNAM 1XM 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thio HETNAM 2 1XM ne FORMUL 1XM C5 H5 N5 S1 RESIDUE 1XN 20 CONECT N1 3 C2 H1 H2 CONECT C2 3 N1 N3 C11 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 N5 C6 CONECT N5 3 C4 H4 H5 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C2 C6 C10 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 N3 CONECT H4 1 N5 CONECT H5 1 N5 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 END HET 1XN 20 HETNAM 1XN 2H-isoindole-1,3-diamine FORMUL 1XN C8 H9 N3 RESIDUE 1XO 50 CONECT S1 2 C2 C7 CONECT C2 3 S1 C3 C9 CONECT C3 3 C2 C5 H1 CONECT C5 3 C3 C7 H2 CONECT C7 3 S1 C5 H3 CONECT C9 4 C2 N12 H4 H5 CONECT N12 3 C9 C13 C32 CONECT C13 4 N12 C16 H6 H7 CONECT C16 3 C13 N17 N29 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 C26 CONECT C19 3 C18 C20 C28 CONECT C20 3 C19 C22 H8 CONECT C22 3 C20 C24 H9 CONECT C24 3 C22 C26 H10 CONECT C26 3 C18 C24 H11 CONECT C28 3 C19 N29 O31 CONECT N29 3 C16 C28 H12 CONECT O31 1 C28 CONECT C32 3 N12 O33 C34 CONECT O33 1 C32 CONECT C34 4 C32 C37 H13 H14 CONECT C37 4 C34 C40 H15 H16 CONECT C40 3 C37 C41 C49 CONECT C41 3 C40 C43 H17 CONECT C43 3 C41 C45 H18 CONECT C45 3 C43 C47 H19 CONECT C47 3 C45 C49 H20 CONECT C49 3 C40 C47 H21 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C24 CONECT H11 1 C26 CONECT H12 1 N29 CONECT H13 1 C34 CONECT H14 1 C34 CONECT H15 1 C37 CONECT H16 1 C37 CONECT H17 1 C41 CONECT H18 1 C43 CONECT H19 1 C45 CONECT H20 1 C47 CONECT H21 1 C49 END HET 1XO 50 HETNAM 1XO N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N HETNAM 2 1XO -(thiophen-2-ylmethyl)propanamide FORMUL 1XO C23 H21 N3 O2 S1 RESIDUE 1XP 54 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 O1 CONECT C3 3 C1 C6 H1 CONECT C4 3 C1 N1 O2 CONECT C5 3 C2 C7 H2 CONECT O1 2 C2 C8 CONECT C6 3 C3 C7 C9 CONECT N1 3 C4 C10 H3 CONECT O2 1 C4 CONECT C7 3 C5 C6 CL1 CONECT C8 4 O1 H4 H5 H6 CONECT C9 2 C6 N2 CONECT C10 4 N1 C11 H7 H8 CONECT CL1 1 C7 CONECT N2 1 C9 CONECT C11 4 C10 N3 H9 H10 CONECT N3 3 C11 C12 C13 CONECT C12 4 N3 C14 H12 H13 CONECT C13 4 N3 C15 H14 H15 CONECT C14 4 C12 C16 H16 H17 CONECT C15 4 C13 C16 H18 H19 CONECT C16 4 C14 C15 C17 H20 CONECT C17 3 C16 C18 O3 CONECT C18 3 C17 C19 C20 CONECT O3 1 C17 CONECT C19 3 C18 C21 H21 CONECT C20 3 C18 C22 H22 CONECT C21 3 C19 C23 H23 CONECT C22 3 C20 C23 H24 CONECT C23 3 C21 C22 F1 CONECT F1 1 C23 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 N1 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 C22 END HET 1XP 54 HETNAM 1XP 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-y HETNAM 2 1XP l]ethyl}-2-methoxybenzamide FORMUL 1XP C23 H23 Cl1 F1 N3 O3 RESIDUE 1XQ 66 CONECT O1 2 C1 C3 CONECT C1 4 O1 C2 H1 H2 CONECT C2 4 C1 C5 H3 H4 CONECT C3 4 O1 C4 H5 H6 CONECT C4 3 C3 C5 C7 CONECT C5 3 C2 C4 N1 CONECT N1 2 C5 C6 CONECT C6 3 N1 N2 C8 CONECT N2 3 C6 C7 H7 CONECT C7 3 C4 N2 O2 CONECT C8 4 C6 N3 H8 H9 CONECT N3 3 C8 C9 C23 CONECT O2 1 C7 CONECT C9 3 N3 O3 C10 CONECT O3 1 C9 CONECT C10 4 C9 N4 H10 H11 CONECT N4 3 C10 C11 C15 CONECT C11 4 N4 C12 H13 H14 CONECT C12 4 C11 C13 H15 H16 CONECT C13 4 C12 C14 C16 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 N4 C14 H20 H21 CONECT C16 3 C13 O4 C17 CONECT O4 1 C16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C21 H22 CONECT C19 3 C20 C21 F1 CONECT C20 3 C19 C22 H23 CONECT C21 3 C18 C19 H24 CONECT C22 3 C17 C20 H25 CONECT F1 1 C19 CONECT C23 4 N3 C24 H26 H27 CONECT C24 3 C23 C25 S1 CONECT C25 3 C24 C26 H28 CONECT C26 3 C25 C27 H29 CONECT C27 3 C26 S1 H30 CONECT S1 2 C24 C27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 N2 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C18 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C22 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C25 CONECT H29 1 C26 CONECT H30 1 C27 END HET 1XQ 66 HETNAM 1XQ 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8 HETNAM 2 1XQ -tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(t HETNAM 3 1XQ hiophen-2-ylmethyl)acetamide FORMUL 1XQ C27 H29 F1 N4 O4 S1 RESIDUE 1XS 22 CONECT O01 2 C02 C03 CONECT C02 3 O01 C04 C06 CONECT C03 3 O01 C05 C07 CONECT C04 3 C02 C05 H041 CONECT C05 3 C03 C04 H051 CONECT C06 3 C02 O11 O15 CONECT C07 3 C03 C09 C12 CONECT C08 3 C09 C10 CL1 CONECT C09 3 C07 C08 H091 CONECT C10 3 C08 C13 F16 CONECT O11 2 C06 H1 CONECT C12 3 C07 C13 H121 CONECT C13 3 C10 C12 H131 CONECT CL1 1 C08 CONECT O15 1 C06 CONECT F16 1 C10 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 C09 CONECT H1 1 O11 CONECT H121 1 C12 CONECT H131 1 C13 END HET 1XS 22 HETNAM 1XS 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid FORMUL 1XS C11 H6 Cl1 F1 O3 RESIDUE 1XT 59 CONECT C01 3 O02 O03 C04 CONECT O02 2 C01 H1 CONECT O03 1 C01 CONECT C04 3 C01 C05 O08 CONECT C05 3 C04 C06 H2 CONECT C06 3 C05 C07 H3 CONECT C07 3 C06 O08 C09 CONECT O08 2 C04 C07 CONECT C09 3 C07 C10 C14 CONECT C10 3 C09 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H6 CONECT C14 3 C09 C13 H7 CONECT C15 4 C12 O16 H8 H9 CONECT O16 2 C15 C17 CONECT C17 3 O16 C18 C22 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H12 CONECT C22 3 C17 C21 H13 CONECT C23 3 C20 C24 N27 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 N26 C35 CONECT N26 2 C25 N27 CONECT N27 3 C23 N26 C28 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H15 CONECT C30 3 C29 C31 C34 CONECT C31 3 C30 C32 H16 CONECT C32 3 C31 C33 H17 CONECT C33 3 C28 C32 H18 CONECT C34 4 C30 H19 H20 H21 CONECT C35 3 C25 O36 O37 CONECT O36 2 C35 H22 CONECT O37 1 C35 CONECT H1 1 O02 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 C29 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C33 CONECT H19 1 C34 CONECT H20 1 C34 CONECT H21 1 C34 CONECT H22 1 O36 END HET 1XT 59 HETNAM 1XT 5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]oxy}phenyl)-1-(3-m HETNAM 2 1XT ethylphenyl)-1H-pyrazole-3-carboxylic acid FORMUL 1XT C29 H22 N2 O6 RESIDUE 1XU 56 CONECT C01 3 C02 N05 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 N04 C07 CONECT N04 3 C03 N05 C06 CONECT N05 2 C01 N04 CONECT C06 3 N04 C08 C12 CONECT C07 3 C03 C15 C19 CONECT C08 3 C06 C09 H3 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 CL2 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C06 C11 H5 CONECT CL1 1 C11 CONECT CL2 1 C10 CONECT C15 3 C07 C16 H6 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H8 CONECT C19 3 C07 C18 H9 CONECT C20 4 C17 N21 H10 H11 CONECT N21 3 C20 C22 H12 CONECT C22 3 N21 C23 S29 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 C28 H15 CONECT C28 3 C23 C27 CL3 CONECT S29 1 C22 CONECT C30 3 C26 C31 O34 CONECT C31 3 C30 C32 H16 CONECT C32 3 C31 C33 H17 CONECT C33 3 C32 O34 C35 CONECT O34 2 C30 C33 CONECT C35 3 C33 O36 O37 CONECT O36 2 C35 H18 CONECT O37 1 C35 CONECT CL3 1 C28 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C08 CONECT H4 1 C09 CONECT H5 1 C12 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 N21 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C27 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 O36 END HET 1XU 56 HETNAM 1XU 5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5- HETNAM 2 1XU yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid FORMUL 1XU C28 H18 Cl3 N3 O3 S1 RESIDUE 1XV 86 CONECT C1 3 C9 C12 H1 CONECT C2 3 C10 C12 H2 CONECT C3 3 C5 C13 H3 CONECT C4 3 C6 C13 H4 CONECT CL4 1 C18 CONECT C5 3 C3 C14 H5 CONECT C6 3 C4 C14 H6 CONECT C7 3 C8 C15 H7 CONECT C8 3 C7 C17 H8 CONECT C9 3 C1 C18 H9 CONECT C10 3 C2 C18 H10 CONECT C11 3 C16 C17 H11 CONECT C12 3 C1 C2 C19 CONECT C13 3 C3 C4 C21 CONECT C14 3 C5 C6 N35 CONECT C15 3 C7 C16 N37 CONECT C16 3 C11 C15 N39 CONECT C17 3 C8 C11 S47 CONECT C18 3 CL4 C9 C10 CONECT C19 3 C12 C20 C22 CONECT C20 3 C19 C23 C34 CONECT C21 3 C13 N38 O41 CONECT C22 4 C19 C30 H22 H22A CONECT C23 4 C20 O45 H23 H23A CONECT C24 4 C31 C33 H24 H24A CONECT C25 4 C32 C33 H25 H25A CONECT C26 4 C28 N35 H26 H26A CONECT C27 4 C29 N35 H27 H27A CONECT C28 4 C26 N36 H28 H28A CONECT C29 4 C27 N36 H29 H29A CONECT C30 4 C22 O45 H30 H30A CONECT C31 4 C24 O46 H31 H31A CONECT C32 4 C25 O46 H32 H32A CONECT C33 4 C24 C25 N37 H33 CONECT C34 4 C20 N36 H34 H34A CONECT N35 3 C14 C26 C27 CONECT N36 3 C28 C29 C34 CONECT N37 3 C15 C33 HN37 CONECT N38 3 C21 S47 HN38 CONECT N39 3 C16 O40 O42 CONECT O40 1 N39 CONECT O41 1 C21 CONECT O42 1 N39 CONECT O43 1 S47 CONECT O44 1 S47 CONECT O45 2 C23 C30 CONECT O46 2 C31 C32 CONECT S47 4 C17 N38 O43 O44 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN37 1 N37 CONECT HN38 1 N38 END HET 1XV 86 HETNAM 1XV 4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]met HETNAM 2 1XV hyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran- HETNAM 3 1XV 4-ylamino)phenyl]sulfonyl}benzamide FORMUL 1XV C34 H38 Cl1 N5 O7 S1 RESIDUE 1XW 27 CONECT N19 3 C20 C30 H2 CONECT C20 4 N19 C21 H23 H24 CONECT C21 4 C20 C23 N28 H25 CONECT C23 4 C21 C24 H26 H27 CONECT C24 4 C23 C26 C27 H28 CONECT C26 4 C24 C27 H29 H30 CONECT C27 4 C24 C26 N28 H31 CONECT N28 3 C21 C27 C29 CONECT C29 4 N28 C30 H33 H34 CONECT C30 4 N19 C29 C32 H35 CONECT C32 3 C30 O33 OXT CONECT O33 1 C32 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C27 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C30 CONECT OXT 2 C32 HXT CONECT HXT 1 OXT CONECT H2 1 N19 END HET 1XW 27 HETNAM 1XW (1aS,4S,6aR,7aS)-octahydro-1H-cyclopropa[4,5]pyrrolo[1, HETNAM 2 1XW 2-a]pyrazine-4-carboxylic acid FORMUL 1XW C9 H14 N2 O2 RESIDUE 1XX 17 CONECT CAA 4 CAF H1 H2 H3 CONECT CAF 3 CAA OAE CAH CONECT OAE 2 CAF CAI CONECT CAI 4 OAE CAB CAG H4 CONECT CAB 4 CAI H5 H6 H7 CONECT CAG 3 CAI OAC CAH CONECT OAC 1 CAG CONECT CAH 3 CAF CAG OAD CONECT OAD 2 CAH H8 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAI CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 OAD END HET 1XX 17 HETNAM 1XX (2R)-4-hydroxy-2,5-dimethylfuran-3(2H)-one FORMUL 1XX C6 H8 O3 RESIDUE 1XY 22 CONECT N34 3 C35 H36 H2 CONECT C35 4 N34 C37 C45 H37 CONECT C37 4 C35 C38 H38 H39 CONECT C38 4 C37 O39 H40 H41 CONECT O39 2 C38 C40 CONECT C40 3 O39 C41 C45 CONECT C41 3 C40 C42 H42 CONECT C42 3 C41 C43 H43 CONECT C43 3 C42 C44 H44 CONECT C44 3 C43 C45 H45 CONECT C45 3 C35 C40 C44 CONECT H36 1 N34 CONECT H37 1 C35 CONECT H38 1 C37 CONECT H39 1 C37 CONECT H40 1 C38 CONECT H41 1 C38 CONECT H42 1 C41 CONECT H43 1 C42 CONECT H44 1 C43 CONECT H45 1 C44 CONECT H2 1 N34 END HET 1XY 22 HETNAM 1XY (4R)-3,4-dihydro-2H-chromen-4-amine FORMUL 1XY C9 H11 N1 O1 RESIDUE 1Y0 82 CONECT N2 3 C1 C3 H1 CONECT C1 4 N2 H3 H4 H5 CONECT C3 4 N2 C5 C6 H6 CONECT C5 4 C3 H7 H8 H9 CONECT C6 3 C3 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H10 CONECT C9 4 N8 C17 C11 H11 CONECT C17 3 C9 O18 N19 CONECT O18 1 C17 CONECT C11 4 C9 C12 C16 H12 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H19 H20 CONECT C14 4 C13 C15 H17 H18 CONECT C15 4 C14 C16 H15 H16 CONECT C16 4 C11 C15 H13 H14 CONECT N19 3 C17 C20 C30 CONECT C20 4 N19 C21 H23 H24 CONECT C21 4 C20 C23 N28 H25 CONECT C23 4 C21 C24 H26 H27 CONECT C24 4 C23 C26 C27 H28 CONECT C26 4 C24 C27 H29 H30 CONECT C27 4 C24 C26 N28 H31 CONECT N28 3 C21 C27 C29 CONECT C29 4 N28 C30 H33 H34 CONECT C30 4 N19 C29 C32 H35 CONECT C32 3 C30 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 H36 CONECT C35 4 N34 C37 C45 H37 CONECT C37 4 C35 C38 H38 H39 CONECT C38 4 C37 O39 H40 H41 CONECT O39 2 C38 C40 CONECT C40 3 O39 C41 C45 CONECT C41 3 C40 C42 H42 CONECT C42 3 C41 C43 H43 CONECT C43 3 C42 C44 H44 CONECT C44 3 C43 C45 H45 CONECT C45 3 C35 C40 C44 CONECT H1 1 N2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 N8 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C27 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C30 CONECT H36 1 N34 CONECT H37 1 C35 CONECT H38 1 C37 CONECT H39 1 C37 CONECT H40 1 C38 CONECT H41 1 C38 CONECT H42 1 C41 CONECT H43 1 C42 CONECT H44 1 C43 CONECT H45 1 C44 END HET 1Y0 82 HETNAM 1Y0 (4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alan HETNAM 2 1Y0 yl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]oc HETNAM 3 1Y0 tahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carb HETNAM 4 1Y0 oxamide FORMUL 1Y0 C30 H43 N5 O4 RESIDUE 1Y1 117 CONECT C1 3 C2 C9 H1 CONECT C2 3 C1 C21 H2 CONECT C3 3 C12 C20 H3 CONECT C4 3 C13 C20 H4 CONECT C5 3 C7 C22 H5 CONECT C6 3 C10 C24 H6 CONECT CL6 1 C32 CONECT C7 3 C5 C25 H7 CONECT C8 3 C11 C26 H8 CONECT C9 3 C1 C29 H9 CONECT C10 3 C6 C28 H10 CONECT C11 3 C8 C31 H11 CONECT C12 3 C3 C32 H12 CONECT C13 3 C4 C32 H13 CONECT C14 3 C18 C19 H14 CONECT C15 3 C19 C28 H15 CONECT C16 3 C25 C30 H16 CONECT C17 3 C27 C31 H17 CONECT C18 3 C14 N49 H18 CONECT C19 3 C14 C15 C24 CONECT C20 3 C3 C4 C21 CONECT C21 3 C2 C20 C23 CONECT C22 3 C5 C30 C33 CONECT C23 3 C21 C29 C45 CONECT C24 3 C6 C19 N49 CONECT C25 3 C7 C16 N50 CONECT C26 3 C8 C27 N52 CONECT C27 3 C17 C26 N55 CONECT C28 3 C10 C15 O62 CONECT C29 3 C9 C23 O63 CONECT C30 3 C16 C22 O62 CONECT C31 3 C11 C17 S64 CONECT C32 3 CL6 C12 C13 CONECT C33 3 C22 N53 O57 CONECT C34 4 C40 C42 H34 H34A CONECT C35 4 C41 C42 H35 H35A CONECT C36 4 C38 N50 H36 H36A CONECT C37 4 C39 N50 H37 H37A CONECT C38 4 C36 N51 H38 H38A CONECT C39 4 C37 N51 H39 H39A CONECT C40 4 C34 O61 H40 H40A CONECT C41 4 C35 O61 H41 H41A CONECT C42 4 C34 C35 C46 H42 CONECT C43 4 N54 H43 H43A H43B CONECT C44 4 N54 H44 H44A H44B CONECT C45 4 C23 N51 H45 H45A CONECT C46 4 C42 N52 H46 H46A CONECT C47 4 C48 N54 H47 H47A CONECT C48 4 C47 O63 H48 H48A CONECT N49 3 C18 C24 HN49 CONECT N50 3 C25 C36 C37 CONECT N51 3 C38 C39 C45 CONECT N52 3 C26 C46 HN52 CONECT N53 3 C33 S64 HN53 CONECT N54 3 C43 C44 C47 CONECT N55 3 C27 O56 O58 CONECT O56 1 N55 CONECT O57 1 C33 CONECT O58 1 N55 CONECT O59 1 S64 CONECT O60 1 S64 CONECT O61 2 C40 C41 CONECT O62 2 C28 C30 CONECT O63 2 C29 C48 CONECT S64 4 C31 N53 O59 O60 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN49 1 N49 CONECT HN52 1 N52 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT HN53 1 N53 END HET 1Y1 117 HETNAM 1Y1 4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2- HETNAM 2 1Y1 yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-ni HETNAM 3 1Y1 tro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sul HETNAM 4 1Y1 fonyl)benzamide FORMUL 1Y1 C48 H52 Cl1 N7 O8 S1 RESIDUE 1Y2 26 CONECT C30 3 O31 C32 OXT CONECT O31 1 C30 CONECT C32 4 C30 N34 C42 H28 CONECT N34 3 C32 H29 H2 CONECT C42 4 C32 C43 C49 H39 CONECT C43 4 C42 C44 H40 H41 CONECT C44 4 C43 C45 H42 H43 CONECT C45 4 C44 F46 F47 C48 CONECT F46 1 C45 CONECT F47 1 C45 CONECT C48 4 C45 C49 H44 H45 CONECT C49 4 C42 C48 H46 H47 CONECT H28 1 C32 CONECT H29 1 N34 CONECT H39 1 C42 CONECT H40 1 C43 CONECT H41 1 C43 CONECT H42 1 C44 CONECT H43 1 C44 CONECT H44 1 C48 CONECT H45 1 C48 CONECT H46 1 C49 CONECT H47 1 C49 CONECT H2 1 N34 CONECT OXT 2 C30 HXT CONECT HXT 1 OXT END HET 1Y2 26 HETNAM 1Y2 (2S)-amino(4,4-difluorocyclohexyl)ethanoic acid FORMUL 1Y2 C8 H13 F2 N1 O2 RESIDUE 1Y3 33 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O3 H4 H5 CONECT O3 2 C2 C4 CONECT C4 4 O3 C6 C15 H6 CONECT C6 4 C4 C7 H7 H8 CONECT C7 4 C6 C9 N14 H9 CONECT C9 4 C7 N10 H10 H11 CONECT N10 3 C9 C11 H18 CONECT C11 4 N10 C13 C16 H12 CONECT C13 4 C11 N14 H13 H14 CONECT N14 3 C7 C13 C15 CONECT C15 4 C4 N14 H16 H17 CONECT C16 3 C11 O17 OXT CONECT O17 1 C16 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 N10 CONECT OXT 2 C16 HXT CONECT HXT 1 OXT END HET 1Y3 33 HETNAM 1Y3 (3S,7R,8aR)-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-c HETNAM 2 1Y3 arboxylic acid FORMUL 1Y3 C10 H18 N2 O3 RESIDUE 1Y4 26 CONECT N19 3 C20 C28 H2 CONECT C20 4 N19 C21 H23 H24 CONECT C21 4 C20 C23 N26 H25 CONECT C23 4 C21 C24 H26 H27 CONECT C24 4 C23 C25 H28 H29 CONECT C25 4 C24 N26 H30 H31 CONECT N26 3 C21 C25 C27 CONECT C27 4 N26 C28 H33 H34 CONECT C28 4 N19 C27 C30 H35 CONECT C30 3 C28 O31 OXT CONECT O31 1 C30 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C25 CONECT H31 1 C25 CONECT H33 1 C27 CONECT H34 1 C27 CONECT H35 1 C28 CONECT OXT 2 C30 HXT CONECT HXT 1 OXT CONECT H2 1 N19 END HET 1Y4 26 HETNAM 1Y4 (3S,8aR)-octahydropyrrolo[1,2-a]pyrazine-3-carboxylic a HETNAM 2 1Y4 cid FORMUL 1Y4 C8 H14 N2 O2 RESIDUE 1Y5 24 CONECT N32 3 C33 H36 H2 CONECT C33 4 N32 C34 C42 H37 CONECT C34 4 C33 C35 H38 H39 CONECT C35 4 C34 C36 H40 H41 CONECT C36 4 C35 C37 H42 H43 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H44 CONECT C39 3 C38 C40 H45 CONECT C40 3 C39 C41 H46 CONECT C41 3 C40 C42 H47 CONECT C42 3 C33 C37 C41 CONECT H36 1 N32 CONECT H37 1 C33 CONECT H38 1 C34 CONECT H39 1 C34 CONECT H40 1 C35 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C36 CONECT H44 1 C38 CONECT H45 1 C39 CONECT H46 1 C40 CONECT H47 1 C41 CONECT H2 1 N32 END HET 1Y5 24 HETNAM 1Y5 (1R)-1,2,3,4-tetrahydronaphthalen-1-amine FORMUL 1Y5 C10 H13 N1 RESIDUE 1Y6 15 CONECT CBH 3 OAF CBJ OXT CONECT OAF 1 CBH CONECT CBJ 3 CBH CAP CAQ CONECT CAP 3 CBJ CAN H26 CONECT CAN 3 CAP CBI H27 CONECT CBI 3 CAN FAM CAO CONECT FAM 1 CBI CONECT CAO 3 CBI CAQ H28 CONECT CAQ 3 CBJ CAO H29 CONECT H26 1 CAP CONECT H27 1 CAN CONECT H28 1 CAO CONECT H29 1 CAQ CONECT OXT 2 CBH HXT CONECT HXT 1 OXT END HET 1Y6 15 HETNAM 1Y6 4-fluorobenzoic acid FORMUL 1Y6 C7 H5 F1 O2 RESIDUE 1Y7 35 CONECT O8 2 P1 H1 CONECT P1 4 O8 O9 O10 O7 CONECT O9 1 P1 CONECT O10 2 P1 H2 CONECT O7 2 P1 C7 CONECT C7 4 O7 C6 H3 H4 CONECT C6 4 C7 O6 C5 H5 CONECT O6 2 C6 H6 CONECT C5 4 C6 O5 C4 H7 CONECT O5 2 C5 H8 CONECT C4 4 C5 O4 C3 H9 CONECT O4 2 C4 H10 CONECT C3 4 C4 O3 C2 H11 CONECT O3 2 C3 H12 CONECT C2 4 C3 O2 C1 H13 CONECT O2 2 C2 H14 CONECT C1 4 C2 O1 H15 H16 CONECT O1 2 C1 H17 CONECT H1 1 O8 CONECT H2 1 O10 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 O6 CONECT H7 1 C5 CONECT H8 1 O5 CONECT H9 1 C4 CONECT H10 1 O4 CONECT H11 1 C3 CONECT H12 1 O3 CONECT H13 1 C2 CONECT H14 1 O2 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 O1 END HET 1Y7 35 HETNAM 1Y7 (2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl dihydrog HETNAM 2 1Y7 en phosphate FORMUL 1Y7 C7 H17 O10 P1 RESIDUE 1Y8 21 CONECT C4 4 C5 O6 H1 H2 CONECT C5 4 C4 AS1 H3 H4 CONECT C6 4 AS1 H5 H6 H7 CONECT C7 4 AS1 H8 H9 H10 CONECT C8 4 AS1 H11 H12 H13 CONECT O6 2 C4 H14 CONECT AS1 4 C5 C6 C7 C8 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 O6 END HET 1Y8 21 HETNAM 1Y8 2-(trimethyl-lambda~5~-arsanyl)ethanol FORMUL 1Y8 C5 H14 As1 O1 RESIDUE 1Y9 33 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 C15 H2 CONECT C3 4 C2 C4 C6 C11 CONECT C4 3 C3 O5 H3 CONECT O5 1 C4 CONECT C6 4 C3 C7 H6 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H9 H10 H11 CONECT C10 4 C8 H12 H13 H14 CONECT C11 3 C3 C12 H15 CONECT C12 3 C11 C13 C15 CONECT C13 4 C12 O14 H18 H19 CONECT O14 2 C13 H20 CONECT C15 4 C2 C12 H21 H22 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 O14 CONECT H21 1 C15 CONECT H22 1 C15 END HET 1Y9 33 HETSYN 1Y9 (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-en HETSYN 2 1Y9 -1-yl)cyclopent-2-ene-1-carbaldehyde HETNAM 1Y9 vibralactone, bound form FORMUL 1Y9 C12 H18 O3 RESIDUE 1YA 57 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 H1 H2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 H5 CONECT C6 4 N5 C7 C9 H7 CONECT C7 4 C6 N8 H8 H9 CONECT N8 3 C7 C8A H4 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H10 H11 CONECT N10 3 C9 C14 C18 CONECT C11 3 C12 C16 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H14 CONECT C16 3 C11 C15 H15 CONECT C17 3 C11 N O CONECT N 3 C17 CA H16 CONECT CA 4 N CB CT H17 CONECT CB 4 CA CG H18 H19 CONECT CG 4 CB CD H20 H21 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD H22 CONECT OE2 1 CD CONECT CT 3 CA O2 O1 CONECT O2 1 CT CONECT O1 2 CT H23 CONECT C18 3 N10 O5 H24 CONECT O5 1 C18 CONECT O 1 C17 CONECT H1 1 NA2 CONECT H2 1 NA2 CONECT H3 1 N3 CONECT H5 1 N5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 N CONECT H17 1 CA CONECT H18 1 CB CONECT H19 1 CB CONECT H20 1 CG CONECT H21 1 CG CONECT H22 1 OE1 CONECT H23 1 O1 CONECT H24 1 C18 CONECT H4 1 N8 END HET 1YA 57 HETNAM 1YA N-{4-[{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridi HETNAM 2 1YA n-6-yl]methyl}(formyl)amino]benzoyl}-L-glutamic acid FORMUL 1YA C20 H23 N7 O7 RESIDUE 1YC 69 CONECT OAC 1 CBC CONECT CBC 3 OAC NAT CBE CONECT NAT 3 CBC CBA H1 CONECT CBA 3 NAT NAA NAS CONECT NAA 3 CBA H2 H3 CONECT NAS 2 CBA CBG CONECT CBG 3 NAS CBE NBQ CONECT CBE 3 CBC CBG NAR CONECT NAR 2 CBE CAL CONECT CAL 3 NAR NBQ H4 CONECT NBQ 3 CBG CAL CBO CONECT CBO 4 NBQ OAX CBM H5 CONECT OAX 2 CBO CBK CONECT CBK 4 OAX CAN CBI H6 CONECT CAN 4 CBK OP3 H7 H8 CONECT OP3 2 CAN P2' CONECT P2' 4 OP3 O2' OP2 OP1 CONECT O2' 2 P2' C2' CONECT OP2 2 P2' H9 CONECT OP1 1 P2' CONECT CBI 4 CBK OAE CBM H10 CONECT OAE 2 CBI H11 CONECT CBM 4 CBO CBI OAZ H12 CONECT OAZ 2 CBM PBS CONECT PBS 4 OAZ OAH OAI O5' CONECT OAH 2 PBS H13 CONECT OAI 1 PBS CONECT O5' 2 PBS C5' CONECT C5' 4 O5' C4' H14 H15 CONECT C4' 4 C5' O4' C3' H16 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H17 CONECT O3' 2 C3' H18 CONECT C2' 4 O2' C3' C1' H19 CONECT C1' 4 O4' C2' N9 H20 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H21 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H23 H24 CONECT H1 1 NAT CONECT H2 1 NAA CONECT H3 1 NAA CONECT H4 1 CAL CONECT H5 1 CBO CONECT H6 1 CBK CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 OP2 CONECT H10 1 CBI CONECT H11 1 OAE CONECT H12 1 CBM CONECT H13 1 OAH CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 C4' CONECT H17 1 C3' CONECT H18 1 O3' CONECT H19 1 C2' CONECT H20 1 C1' CONECT H21 1 C8 CONECT H22 1 C2 CONECT H23 1 N6 CONECT H24 1 N6 END HET 1YC 69 HETNAM 1YC 2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-a HETNAM 2 1YC mino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxid HETNAM 3 1YC o-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1. HETNAM 4 1YC 1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one FORMUL 1YC C20 H24 N10 O13 P2 RESIDUE 1YD 69 CONECT OAC 1 CBC CONECT CBC 3 OAC NAT CBE CONECT NAT 3 CBC CBA H1 CONECT CBA 3 NAT NAA NAS CONECT NAA 3 CBA H2 H3 CONECT NAS 2 CBA CBG CONECT CBG 3 NAS CBE NBQ CONECT CBE 3 CBC CBG NAR CONECT NAR 2 CBE CAL CONECT CAL 3 NAR NBQ H4 CONECT NBQ 3 CBG CAL CBO CONECT CBO 4 NBQ CBI OAX H5 CONECT CBI 4 CBO OAG CBM H6 CONECT OAG 2 CBI H7 CONECT OAX 2 CBO CBK CONECT CBK 4 OAX CAN CBM H8 CONECT CAN 4 CBK OAV H9 H10 CONECT OAV 2 CAN PBR CONECT PBR 4 OAV O3' OAH OAD CONECT O3' 2 PBR C3' CONECT OAH 1 PBR CONECT OAD 2 PBR H11 CONECT CBM 4 CBI CBK OAZ H12 CONECT OAZ 2 CBM PBS CONECT PBS 4 OAZ OAI OAE O5' CONECT OAI 2 PBS H13 CONECT OAE 1 PBS CONECT O5' 2 PBS C5' CONECT C5' 4 O5' C4' H14 H15 CONECT C4' 4 C5' O4' C3' H16 CONECT O4' 2 C4' C1' CONECT C3' 4 O3' C4' C2' H17 CONECT C2' 4 C3' O2' C1' H18 CONECT O2' 2 C2' H19 CONECT C1' 4 O4' C2' N9 H20 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H21 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H23 H24 CONECT H1 1 NAT CONECT H2 1 NAA CONECT H3 1 NAA CONECT H4 1 CAL CONECT H5 1 CBO CONECT H6 1 CBI CONECT H7 1 OAG CONECT H8 1 CBK CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 OAD CONECT H12 1 CBM CONECT H13 1 OAI CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 C4' CONECT H17 1 C3' CONECT H18 1 C2' CONECT H19 1 O2' CONECT H20 1 C1' CONECT H21 1 C8 CONECT H22 1 C2 CONECT H23 1 N6 CONECT H24 1 N6 END HET 1YD 69 HETNAM 1YD 2-amino-9-[(2R,3R,3aR,5S,7aS,9R,10R,10aR,12R,14aS)-9-(6 HETNAM 2 1YD -amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxi HETNAM 3 1YD dooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tet HETNAM 4 1YD raoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6 HETNAM 5 1YD -one FORMUL 1YD C20 H24 N10 O13 P2 RESIDUE 1YE 35 CONECT OAD 1 CAQ CONECT CAQ 3 OAD CAS CAR CONECT CAS 3 CAQ CAJ CAT CONECT CAJ 3 CAS CAH H1 CONECT CAH 3 CAJ CAN H2 CONECT CAN 3 CAH CAA CAO CONECT CAA 4 CAN H3 H4 H5 CONECT CAO 3 CAN CAB CAT CONECT CAB 4 CAO H6 H7 H8 CONECT CAT 3 CAS CAO OAL CONECT OAL 2 CAT CAU CONECT CAU 3 OAL CAR CAP CONECT CAR 3 CAQ CAU CAI CONECT CAI 3 CAR CAF H9 CONECT CAF 3 CAI CAG H10 CONECT CAG 3 CAF CAP H11 CONECT CAP 3 CAU CAG CAK CONECT CAK 4 CAP CAM H12 H13 CONECT CAM 3 CAK OAE OAC CONECT OAE 2 CAM H14 CONECT OAC 1 CAM CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAI CONECT H10 1 CAF CONECT H11 1 CAG CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 OAE END HET 1YE 35 HETNAM 1YE (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid FORMUL 1YE C17 H14 O4 RESIDUE 1YF 64 CONECT O1F 1 C1F CONECT C1F 3 O1F N3Q H2 CONECT N3Q 3 C1F C3Q H1 CONECT C3Q 4 N3Q C2Q C4Q H3 CONECT C2Q 4 C3Q O2Q C1Q H4 CONECT O2Q 2 C2Q H5 CONECT C4Q 4 C3Q O4Q C5Q H6 CONECT O4Q 2 C4Q H7 CONECT C5Q 4 C4Q C6Q O5Q H8 CONECT C6Q 4 C5Q H9 H10 H11 CONECT O5Q 2 C5Q C1Q CONECT C1Q 4 C2Q O5Q O3B H12 CONECT O3B 2 C1Q PB CONECT PB 4 O3B O2B O1B O3A CONECT O2B 1 PB CONECT O1B 2 PB H13 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H14 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H15 H16 CONECT C4' 4 C5' O4' C3' H17 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H18 CONECT O3' 2 C3' H19 CONECT C2' 4 C3' C1' H20 H21 CONECT C1' 4 O4' C2' N1 H22 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C6 3 N1 C5 H23 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H24 H25 H26 CONECT C4 3 C5 N3 O4 CONECT N3 3 C2 C4 H27 CONECT O4 1 C4 CONECT H2 1 C1F CONECT H3 1 C3Q CONECT H4 1 C2Q CONECT H5 1 O2Q CONECT H6 1 C4Q CONECT H7 1 O4Q CONECT H8 1 C5Q CONECT H9 1 C6Q CONECT H10 1 C6Q CONECT H11 1 C6Q CONECT H12 1 C1Q CONECT H13 1 O1B CONECT H14 1 O2A CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 C4' CONECT H18 1 C3' CONECT H19 1 O3' CONECT H20 1 C2' CONECT H21 1 C2' CONECT H22 1 C1' CONECT H23 1 C6 CONECT H24 1 C5M CONECT H25 1 C5M CONECT H26 1 C5M CONECT H27 1 N3 CONECT H1 1 N3Q END HET 1YF 64 HETNAM 1YF [(2R,3R,4S,5S,6R)-4-formamido-6-methyl-3,5-bis(oxidany HETNAM 2 1YF l)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanyli HETNAM 3 1YF dene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxi HETNAM 4 1YF danyl-phosphoryl] hydrogen phosphate FORMUL 1YF C17 H27 N3 O15 P2 RESIDUE 1YG 50 CONECT C5 3 C7 C8 O2 CONECT C7 3 C5 N4 H1 CONECT C8 4 C5 C10 C11 C12 CONECT C9 3 C14 S6 S13 CONECT C10 4 C8 H2 H3 H4 CONECT C11 4 C8 H5 H6 H7 CONECT C12 4 C8 H8 H9 H10 CONECT C14 3 C9 N16 H11 CONECT C15 3 N16 N17 S13 CONECT N4 2 C7 C1 CONECT C1 3 N4 O2 C3 CONECT O2 2 C5 C1 CONECT C3 4 C1 S6 H12 H13 CONECT S6 2 C9 C3 CONECT N16 2 C14 C15 CONECT N17 3 C15 C18 H14 CONECT C18 3 N17 O20 C19 CONECT O20 1 C18 CONECT C19 4 C18 C22 C21 H15 CONECT C22 4 C19 H16 H17 H18 CONECT C21 3 C19 C24 C23 CONECT C24 3 C21 C26 H19 CONECT C26 3 C24 C27 H20 CONECT C27 3 C26 C25 H21 CONECT C25 3 C27 C23 H22 CONECT C23 3 C21 C25 H23 CONECT S13 2 C9 C15 CONECT H1 1 C7 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C14 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 N17 CONECT H15 1 C19 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C24 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C25 CONECT H23 1 C23 END HET 1YG 50 HETNAM 1YG (2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfan HETNAM 2 1YG yl}-1,3-thiazol-2-yl)-2-phenylpropanamide FORMUL 1YG C20 H23 N3 O2 S2 RESIDUE 1YH 81 CONECT N2 3 C1 C3 H1 CONECT C1 4 N2 H3 H4 H5 CONECT C3 4 N2 C5 C6 H6 CONECT C5 4 C3 H7 H8 H9 CONECT C6 3 C3 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H14 CONECT C9 4 N8 C17 C11 H15 CONECT C17 3 C9 O18 N19 CONECT O18 1 C17 CONECT C11 4 C9 C12 C16 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 H19 H20 CONECT C15 4 C14 C16 H12 H13 CONECT C16 4 C11 C15 H21 H22 CONECT N19 3 C17 C20 C28 CONECT C20 4 N19 C21 H23 H24 CONECT C21 4 C20 C23 N26 H25 CONECT C23 4 C21 C24 H26 H27 CONECT C24 4 C23 C25 H28 H29 CONECT C25 4 C24 N26 H30 H31 CONECT N26 3 C21 C25 C27 CONECT C27 4 N26 C28 H33 H34 CONECT C28 4 N19 C27 C30 H35 CONECT C30 3 C28 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C33 H36 CONECT C33 4 N32 C35 C43 H37 CONECT C35 4 C33 C36 H38 H39 CONECT C36 4 C35 O37 H40 H41 CONECT O37 2 C36 C38 CONECT C38 3 O37 C39 C43 CONECT C39 3 C38 C40 H42 CONECT C40 3 C39 C41 H43 CONECT C41 3 C40 C42 H44 CONECT C42 3 C41 C43 H45 CONECT C43 3 C33 C38 C42 CONECT H1 1 N2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H14 1 N8 CONECT H15 1 C9 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C25 CONECT H31 1 C25 CONECT H33 1 C27 CONECT H34 1 C27 CONECT H35 1 C28 CONECT H36 1 N32 CONECT H37 1 C33 CONECT H38 1 C35 CONECT H39 1 C35 CONECT H40 1 C36 CONECT H41 1 C36 CONECT H42 1 C39 CONECT H43 1 C40 CONECT H44 1 C41 CONECT H45 1 C42 END HET 1YH 81 HETNAM 1YH (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S HETNAM 2 1YH )-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1, HETNAM 3 1YH 2-a]pyrazine-3-carboxamide FORMUL 1YH C29 H43 N5 O4 RESIDUE 1YJ 55 CONECT N3 3 C2 C4 H23 CONECT C2 3 N3 N1 N2 CONECT N1 2 C2 C8A CONECT C8A 3 N1 C4A N8 CONECT C4A 3 C8A C4 N5 CONECT C4 3 N3 C4A O4 CONECT N8 3 C8A C7 H1 CONECT C7 4 N8 C6 H3 H4 CONECT C6 4 C7 N5 C9 H5 CONECT N5 3 C4A C6 H6 CONECT C9 4 C6 N10 H8 H2 CONECT N10 3 C9 C4' H7 CONECT C4' 3 N10 C3' C5' CONECT C3' 3 C4' C2' H9 CONECT C2' 3 C3' C1' H10 CONECT C1' 3 C2' C6' C11 CONECT C6' 3 C1' C5' H11 CONECT C5' 3 C4' C6' H12 CONECT C11 3 C1' N O11 CONECT N 3 C11 CA H13 CONECT CA 4 N C CB H14 CONECT C 3 CA OX2 OX1 CONECT OX2 2 C H15 CONECT OX1 1 C CONECT CB 4 CA CG H16 H17 CONECT CG 4 CB CD H18 H19 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD H20 CONECT O11 1 C11 CONECT O4 1 C4 CONECT N2 3 C2 H21 H22 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 N5 CONECT H8 1 C9 CONECT H9 1 C3' CONECT H10 1 C2' CONECT H11 1 C6' CONECT H12 1 C5' CONECT H13 1 N CONECT H14 1 CA CONECT H15 1 OX2 CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 CG CONECT H19 1 CG CONECT H20 1 OE2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H23 1 N3 CONECT H1 1 N8 CONECT H2 1 C9 CONECT H7 1 N10 END HET 1YJ 55 HETNAM 1YJ N-[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridi HETNAM 2 1YJ n-6-yl]methyl}amino)benzoyl]-L-glutamic acid FORMUL 1YJ C19 H23 N7 O6 RESIDUE 1YK 72 CONECT C26 4 C14 H1 H2 H3 CONECT C14 4 C26 C15 C13 O8 CONECT C15 4 C14 C16 H4 H5 CONECT C16 4 C15 C17 H6 H7 CONECT C17 4 C16 C18 C22 O2 CONECT C18 4 C17 C13 C19 C25 CONECT C13 4 C14 C18 C12 O9 CONECT C12 4 C13 C11 H8 H9 CONECT C11 3 C12 C10 C7 CONECT C10 3 C11 C9 O8 CONECT C9 3 C10 C8 H10 CONECT C8 3 C9 O6 C1 CONECT O6 2 C8 C7 CONECT C7 3 C11 O6 O7 CONECT O7 1 C7 CONECT C1 3 C8 C6 C2 CONECT C6 3 C1 C5 H11 CONECT C5 3 C6 C4 O5 CONECT C4 3 C5 C3 O4 CONECT C3 3 C4 C2 O3 CONECT C2 3 C1 C3 H12 CONECT O3 2 C3 C27 CONECT C27 4 O3 H13 H14 H15 CONECT O4 2 C4 C28 CONECT C28 4 O4 H16 H17 H18 CONECT O5 2 C5 C29 CONECT C29 4 O5 H19 H20 H21 CONECT O8 2 C14 C10 CONECT O9 2 C13 H22 CONECT C19 3 C18 O1 C20 CONECT O1 1 C19 CONECT C20 3 C19 C21 H23 CONECT C21 3 C20 C22 H24 CONECT C22 4 C17 C21 C24 C23 CONECT C24 4 C22 H25 H26 H27 CONECT C23 4 C22 H28 H29 H30 CONECT C25 4 C18 H31 H32 H33 CONECT O2 2 C17 H34 CONECT H1 1 C26 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C9 CONECT H11 1 C6 CONECT H12 1 C2 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C29 CONECT H22 1 O9 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C25 CONECT H34 1 O2 END HET 1YK 72 HETSYN 1YK (4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-4,4,6a,12b-tetrame HETSYN 2 1YK thyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexa HETSYN 3 1YK hydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dio HETSYN 4 1YK ne HETNAM 1YK territrem B FORMUL 1YK C29 H34 O9 RESIDUE 1YL 35 CONECT C18 4 C4 H1 H2 H3 CONECT C4 3 C18 C3 C5 CONECT C3 3 C4 C2 H4 CONECT C2 3 C3 C1 H5 CONECT C1 3 C2 C10 H6 CONECT C10 3 C1 C5 C9 CONECT C5 3 C4 C10 C6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C9 C14 CONECT C9 3 C10 C8 C11 CONECT C11 3 C9 O21 C12 CONECT O21 1 C11 CONECT C12 3 C11 O20 C13 CONECT O20 1 C12 CONECT C13 3 C12 C14 C15 CONECT C14 3 C8 C13 O19 CONECT O19 2 C14 C16 CONECT C16 4 O19 C15 H11 H12 CONECT C15 4 C13 C16 C17 H13 CONECT C17 4 C15 H14 H15 H16 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C17 END HET 1YL 35 HETSYN 1YL (1R)-1,6-dimethyl-1,2-dihydrophenanthro[1,2-b]furan-10, HETSYN 2 1YL 11-dione HETNAM 1YL Dihydrotanshinone I FORMUL 1YL C18 H14 O3 RESIDUE 1YM 44 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N3 H4 H5 CONECT O5 1 C4 CONECT N6 3 C7 C4 H6 CONECT C7 3 N6 C8 N12 CONECT C8 3 C7 C9 H7 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 N12 H8 CONECT C13 3 C10 C14 C18 CONECT C14 3 C13 C15 H9 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 N17 H10 CONECT C19 3 C15 O20 O21 CONECT C22 3 C9 N23 S26 CONECT N23 2 C22 C24 CONECT C24 3 N23 C27 C25 CONECT C27 4 C24 F28 F29 F30 CONECT N3 3 C2 C4 H11 CONECT C4 3 O5 N6 N3 CONECT N12 2 C7 C11 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 H12 CONECT O20 1 C19 CONECT O21 2 C19 H13 CONECT C25 3 C24 S26 H14 CONECT S26 2 C22 C25 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N6 CONECT H7 1 C8 CONECT H8 1 C11 CONECT H9 1 C14 CONECT H10 1 C16 CONECT H11 1 N3 CONECT H12 1 C18 CONECT H13 1 O21 CONECT H14 1 C25 END HET 1YM 44 HETNAM 1YM 6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3- HETNAM 2 1YM thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid FORMUL 1YM C18 H14 F3 N5 O3 S1 RESIDUE 1YN 87 CONECT C12 3 C11 C13 H1 CONECT C11 3 C12 N08 C16 CONECT C01 4 C02 H2 H3 H4 CONECT C02 4 C01 C03 H5 H6 CONECT C03 4 C02 C04 N05 H7 CONECT C04 4 C03 H8 H9 H10 CONECT N05 3 C03 C06 N10 CONECT C06 3 N05 O07 N08 CONECT O07 1 C06 CONECT N08 3 C11 C06 C09 CONECT C09 3 N08 N10 H11 CONECT N10 2 N05 C09 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 N17 CONECT C15 3 C14 C16 H13 CONECT C16 3 C11 C15 H14 CONECT N17 3 C14 C18 C22 CONECT C18 4 N17 C19 H15 H16 CONECT C19 4 C18 N20 H17 H18 CONECT N20 3 C19 C21 C23 CONECT C21 4 N20 C22 H19 H20 CONECT C22 4 N17 C21 H21 H22 CONECT C23 3 N20 C24 C28 CONECT C24 3 C23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 O29 CONECT C27 3 C26 C28 H25 CONECT C28 3 C23 C27 H26 CONECT O29 2 C26 C30 CONECT C30 4 O29 C31 H27 H28 CONECT C31 4 C30 C32 O35 H29 CONECT C32 4 C31 O33 H30 H31 CONECT O33 2 C32 C34 CONECT C34 4 O33 O35 C36 C42 CONECT O35 2 C31 C34 CONECT C36 4 C34 N37 H32 H33 CONECT N37 3 C36 C38 N41 CONECT C38 3 N37 N39 H34 CONECT N39 2 C38 C40 CONECT C40 3 N39 N41 H35 CONECT N41 2 N37 C40 CONECT C42 3 C34 C43 C47 CONECT C43 3 C42 C44 CL9 CONECT C44 3 C43 C45 H36 CONECT C45 3 C44 C46 CL8 CONECT C46 3 C45 C47 H37 CONECT C47 3 C42 C46 H38 CONECT CL8 1 C45 CONECT CL9 1 C43 CONECT H1 1 C12 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C01 CONECT H5 1 C02 CONECT H6 1 C02 CONECT H7 1 C03 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C04 CONECT H11 1 C09 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C27 CONECT H26 1 C28 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C32 CONECT H31 1 C32 CONECT H32 1 C36 CONECT H33 1 C36 CONECT H34 1 C38 CONECT H35 1 C40 CONECT H36 1 C44 CONECT H37 1 C46 CONECT H38 1 C47 END HET 1YN 87 HETSYN 1YN Itraconazole HETNAM 1YN 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor HETNAM 2 1YN ophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4 HETNAM 3 1YN -yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3 HETNAM 4 1YN H-1,2,4-triazol-3-one FORMUL 1YN C35 H38 Cl2 N8 O4 RESIDUE 1YO 27 CONECT CAA 4 CAL HAC HAA HAB CONECT CAC 3 CAD CAE HAD CONECT CAD 3 CAC CAF HAE CONECT CAE 3 CAC CAL HAF CONECT CAF 3 CAD CAM HAG CONECT CAG 3 NAI NAO HAH CONECT CAH 4 CAM SAK HAI HAJ CONECT CAL 3 CAA CAE CAM CONECT CAM 3 CAF CAH CAL CONECT CAN 3 NAJ NAO SAK CONECT NAB 3 NAO HAL HAK CONECT NAI 2 CAG NAJ CONECT NAJ 2 CAN NAI CONECT NAO 3 CAG CAN NAB CONECT SAK 2 CAH CAN CONECT HAC 1 CAA CONECT HAA 1 CAA CONECT HAB 1 CAA CONECT HAD 1 CAC CONECT HAE 1 CAD CONECT HAF 1 CAE CONECT HAG 1 CAF CONECT HAH 1 CAG CONECT HAI 1 CAH CONECT HAJ 1 CAH CONECT HAL 1 NAB CONECT HAK 1 NAB END HET 1YO 27 HETNAM 1YO 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine FORMUL 1YO C10 H12 N4 S1 RESIDUE 1YP 47 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N1 H4 H5 CONECT C3 3 N1 O1 N2 CONECT N6 3 C15 N5 H6 CONECT C7 3 C8 C9 C6 CONECT C8 3 C7 N3 H7 CONECT C9 3 C7 C10 C13 CONECT C10 3 C9 C11 H8 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 N4 H9 CONECT C13 3 C9 N4 H10 CONECT C14 3 C11 N5 O3 CONECT C15 3 N6 O2 O3 CONECT C16 3 C6 N7 S1 CONECT C19 4 C17 F1 F2 F3 CONECT N1 3 C2 C3 H11 CONECT O1 1 C3 CONECT N2 3 C3 C4 H12 CONECT C4 3 N2 C5 N3 CONECT C5 3 C4 C6 H13 CONECT C6 3 C7 C16 C5 CONECT N3 2 C8 C4 CONECT N4 2 C12 C13 CONECT N5 2 N6 C14 CONECT O2 1 C15 CONECT O3 2 C14 C15 CONECT N7 2 C16 C17 CONECT C17 3 C19 N7 C18 CONECT C18 3 C17 S1 H14 CONECT S1 2 C16 C18 CONECT F1 1 C19 CONECT F2 1 C19 CONECT F3 1 C19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N6 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 N1 CONECT H12 1 N2 CONECT H13 1 C5 CONECT H14 1 C18 END HET 1YP 47 HETNAM 1YP 1-ethyl-3-{5'-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)- HETNAM 2 1YP 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridin HETNAM 3 1YP -6-yl}urea FORMUL 1YP C19 H14 F3 N7 O3 S1 RESIDUE 1YQ 45 CONECT O12 1 C0X CONECT C17 2 C15 N19 CONECT C00 3 C01 C05 H1 CONECT C01 3 C00 C02 CL1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 O0A CONECT C05 3 C00 C04 O0B CONECT CL1 1 C01 CONECT O0A 2 C04 C0C CONECT O0B 2 C05 C0O CONECT C0C 3 O0A C0D C0H CONECT C0D 3 C0C C0E H7 CONECT C0E 3 C0D C0F H8 CONECT C0F 3 C0E C0G H9 CONECT C0G 3 C0F C0H C0M CONECT C0H 3 C0C C0G H10 CONECT C0M 3 C0G C15 H11 CONECT C0O 4 O0B C0P H12 H13 CONECT C0P 4 C0O N0S H14 H15 CONECT N0S 3 C0P C0V C0Z CONECT C0V 3 N0S N0W O10 CONECT N0W 3 C0V C0X H16 CONECT C0X 3 O12 N0W C0Y CONECT C0Y 3 C0X C0Z H17 CONECT C0Z 3 N0S C0Y H18 CONECT O10 1 C0V CONECT C15 3 C17 C0M H19 CONECT N19 1 C17 CONECT H1 1 C00 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H7 1 C0D CONECT H8 1 C0E CONECT H9 1 C0F CONECT H10 1 C0H CONECT H11 1 C0M CONECT H12 1 C0O CONECT H13 1 C0O CONECT H14 1 C0P CONECT H15 1 C0P CONECT H16 1 N0W CONECT H17 1 C0Y CONECT H18 1 C0Z CONECT H19 1 C15 END HET 1YQ 45 HETSYN 1YQ (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydrop HETSYN 2 1YQ yrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile HETNAM 1YQ (2E)-3-(3-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidi HETNAM 2 1YQ n-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile FORMUL 1YQ C21 H16 Cl1 N3 O4 RESIDUE 1YR 45 CONECT C15 3 C17 C0M H1 CONECT C17 2 C15 N19 CONECT C00 3 C01 C05 H3 CONECT C01 3 C00 C02 CL1 CONECT C02 3 C01 C03 H4 CONECT C03 3 C02 C04 H5 CONECT C04 3 C03 C05 O0A CONECT C05 3 C00 C04 O0B CONECT CL1 1 C01 CONECT O0A 2 C04 C0C CONECT O0B 2 C05 C0O CONECT C0C 3 O0A C0D C0H CONECT C0D 3 C0C C0E H9 CONECT C0E 3 C0D C0F BR1 CONECT C0F 3 C0E C0G H10 CONECT C0G 3 C0F C0H C0M CONECT C0H 3 C0C C0G H11 CONECT BR1 1 C0E CONECT C0M 3 C15 C0G H12 CONECT C0O 4 O0B C0P H14 H15 CONECT C0P 4 C0O N0S H16 H17 CONECT N0S 3 C0P C0V C0Z CONECT C0V 3 N0S N0W O10 CONECT N0W 3 C0V C0X H18 CONECT C0X 3 N0W C0Y O12 CONECT C0Y 3 C0X C0Z H19 CONECT C0Z 3 N0S C0Y H20 CONECT O10 1 C0V CONECT O12 1 C0X CONECT N19 1 C17 CONECT H1 1 C15 CONECT H3 1 C00 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H9 1 C0D CONECT H10 1 C0F CONECT H11 1 C0H CONECT H12 1 C0M CONECT H14 1 C0O CONECT H15 1 C0O CONECT H16 1 C0P CONECT H17 1 C0P CONECT H18 1 N0W CONECT H19 1 C0Y CONECT H20 1 C0Z END HET 1YR 45 HETSYN 1YR (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydrop HETSYN 2 1YR yrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile HETNAM 1YR (2E)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydro HETNAM 2 1YR pyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitr HETNAM 3 1YR ile FORMUL 1YR C21 H15 Br1 Cl1 N3 O4 RESIDUE 1YS 70 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 4 C2 O7 C67 H1 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C14 CONECT C9 3 C8 C10 N64 CONECT C10 3 C9 C11 F63 CONECT C11 3 C10 C13 H2 CONECT C13 3 C11 C14 C16 CONECT C14 3 C8 C13 H3 CONECT C16 4 C13 C19 H4 H5 CONECT C19 4 C16 C21 C29 H6 CONECT C21 4 C19 C23 O61 H7 CONECT C23 4 C21 C25 N33 H8 CONECT C25 4 C23 S28 H9 H10 CONECT S28 3 C25 C29 O32 CONECT C29 4 C19 S28 H11 H12 CONECT O32 1 S28 CONECT N33 3 C23 C35 H14 CONECT C35 4 N33 C38 H16 H17 CONECT C38 3 C35 C39 C46 CONECT C39 3 C38 C41 H18 CONECT C41 3 C39 C42 C48 CONECT C42 3 C41 C44 H19 CONECT C44 3 C42 C46 H20 CONECT C46 3 C38 C44 H21 CONECT C48 4 C41 C49 C53 C57 CONECT C49 4 C48 H22 H23 H24 CONECT C53 4 C48 H25 H26 H27 CONECT C57 4 C48 H28 H29 H30 CONECT O61 2 C21 H31 CONECT F63 1 C10 CONECT N64 3 C9 H32 H33 CONECT C67 4 C5 F68 F69 F70 CONECT F68 1 C67 CONECT F69 1 C67 CONECT F70 1 C67 CONECT H1 1 C5 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C19 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C25 CONECT H10 1 C25 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H14 1 N33 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C39 CONECT H19 1 C42 CONECT H20 1 C44 CONECT H21 1 C46 CONECT H22 1 C49 CONECT H23 1 C49 CONECT H24 1 C49 CONECT H25 1 C53 CONECT H26 1 C53 CONECT H27 1 C53 CONECT H28 1 C57 CONECT H29 1 C57 CONECT H30 1 C57 CONECT H31 1 O61 CONECT H32 1 N64 CONECT H33 1 N64 END HET 1YS 70 HETNAM 1YS (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexaf HETNAM 2 1YS luoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)ami HETNAM 3 1YS no]tetrahydro-2H-thiopyran-4-ol 1-oxide FORMUL 1YS C26 H31 F7 N2 O3 S1 RESIDUE 1YT 74 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 4 C2 O7 C67 H1 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C14 CONECT C9 3 C8 C10 N64 CONECT C10 3 C9 C11 F63 CONECT C11 3 C10 C13 H2 CONECT C13 3 C11 C14 C16 CONECT C14 3 C8 C13 H3 CONECT C16 4 C13 C19 H4 H5 CONECT C19 4 C16 C21 C29 H6 CONECT C21 4 C19 C23 O61 H7 CONECT C23 4 C21 C25 N33 H8 CONECT C25 4 C23 S28 H9 H10 CONECT S28 3 C25 C29 O32 CONECT C29 4 C19 S28 H11 H12 CONECT O32 1 S28 CONECT N33 3 C23 C35 H14 CONECT C35 4 N33 C38 H16 H17 CONECT C38 3 C35 C39 C46 CONECT C39 3 C38 C41 H18 CONECT C41 3 C39 C42 C48 CONECT C42 3 C41 C44 H19 CONECT C44 3 C42 C46 H20 CONECT C46 3 C38 C44 H21 CONECT C48 4 C41 C49 C53 C57 CONECT C49 4 C48 H22 H23 H24 CONECT C53 4 C48 H25 H26 H27 CONECT C57 4 C48 H28 H29 H30 CONECT O61 2 C21 H31 CONECT F63 1 C10 CONECT N64 3 C9 H32 H33 CONECT C67 4 C5 O70 H34 H35 CONECT O70 2 C67 C71 CONECT C71 4 O70 H36 H37 H38 CONECT H1 1 C5 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C19 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C25 CONECT H10 1 C25 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H14 1 N33 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C39 CONECT H19 1 C42 CONECT H20 1 C44 CONECT H21 1 C46 CONECT H22 1 C49 CONECT H23 1 C49 CONECT H24 1 C49 CONECT H25 1 C53 CONECT H26 1 C53 CONECT H27 1 C53 CONECT H28 1 C57 CONECT H29 1 C57 CONECT H30 1 C57 CONECT H31 1 O61 CONECT H32 1 N64 CONECT H33 1 N64 CONECT H34 1 C67 CONECT H35 1 C67 CONECT H36 1 C71 CONECT H37 1 C71 CONECT H38 1 C71 END HET 1YT 74 HETNAM 1YT (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-triflu HETNAM 2 1YT oro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbe HETNAM 3 1YT nzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide FORMUL 1YT C27 H36 F4 N2 O4 S1 RESIDUE 1YU 70 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 4 C2 O7 C67 H1 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C14 CONECT C9 3 C8 C10 N64 CONECT C10 3 C9 C11 F63 CONECT C11 3 C10 C13 H2 CONECT C13 3 C11 C14 C16 CONECT C14 3 C8 C13 H3 CONECT C16 4 C13 C19 H4 H5 CONECT C19 4 C16 C21 C29 H6 CONECT C21 4 C19 C23 O61 H7 CONECT C23 4 C21 C25 N33 H8 CONECT C25 4 C23 S28 H9 H10 CONECT S28 3 C25 C29 O32 CONECT C29 4 C19 S28 H11 H12 CONECT O32 1 S28 CONECT N33 3 C23 C35 H14 CONECT C35 4 N33 C38 H16 H17 CONECT C38 3 C35 C39 C46 CONECT C39 3 C38 C41 H18 CONECT C41 3 C39 C42 C48 CONECT C42 3 C41 C44 H19 CONECT C44 3 C42 C46 H20 CONECT C46 3 C38 C44 H21 CONECT C48 4 C41 C49 C53 C57 CONECT C49 4 C48 H22 H23 H24 CONECT C53 4 C48 H25 H26 H27 CONECT C57 4 C48 H28 H29 H30 CONECT O61 2 C21 H31 CONECT F63 1 C10 CONECT N64 3 C9 H32 H33 CONECT C67 4 C5 F68 F69 F70 CONECT F68 1 C67 CONECT F69 1 C67 CONECT F70 1 C67 CONECT H1 1 C5 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C19 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C25 CONECT H10 1 C25 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H14 1 N33 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C39 CONECT H19 1 C42 CONECT H20 1 C44 CONECT H21 1 C46 CONECT H22 1 C49 CONECT H23 1 C49 CONECT H24 1 C49 CONECT H25 1 C53 CONECT H26 1 C53 CONECT H27 1 C53 CONECT H28 1 C57 CONECT H29 1 C57 CONECT H30 1 C57 CONECT H31 1 O61 CONECT H32 1 N64 CONECT H33 1 N64 END HET 1YU 70 HETNAM 1YU (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexaf HETNAM 2 1YU luoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)ami HETNAM 3 1YU no]tetrahydro-2H-thiopyran-4-ol 1-oxide FORMUL 1YU C26 H31 F7 N2 O3 S1 RESIDUE 1YV 46 CONECT O23 1 S24 CONECT S24 4 O23 O22 C18 N21 CONECT O22 1 S24 CONECT C18 4 S24 C2 C1 H1 CONECT C2 4 C18 H2 H3 H4 CONECT C1 4 C18 H5 H6 H7 CONECT N21 3 S24 C12 H8 CONECT C12 4 N21 C19 H9 H10 CONECT C19 4 C12 C3 C17 H11 CONECT C3 4 C19 H12 H13 H14 CONECT C17 3 C19 C10 C11 CONECT C10 3 C17 C8 H15 CONECT C11 3 C17 C9 H16 CONECT C9 3 C11 C16 H17 CONECT C16 3 C9 C8 C15 CONECT C8 3 C10 C16 H18 CONECT C15 3 C16 C6 C7 CONECT C6 3 C15 C4 H19 CONECT C7 3 C15 C5 H20 CONECT C5 3 C7 C14 H21 CONECT C14 3 C5 C4 C13 CONECT C4 3 C6 C14 H22 CONECT C13 2 C14 N20 CONECT N20 1 C13 CONECT H1 1 C18 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 N21 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C19 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 C3 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C9 CONECT H18 1 C8 CONECT H19 1 C6 CONECT H20 1 C7 CONECT H21 1 C5 CONECT H22 1 C4 END HET 1YV 46 HETNAM 1YV N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfo HETNAM 2 1YV namide FORMUL 1YV C19 H22 N2 O2 S1 RESIDUE 1YW 42 CONECT O21 1 C22 CONECT C22 3 O21 C20 N19 CONECT C20 4 C22 H1 H2 H3 CONECT N19 3 C22 C18 H4 CONECT C18 4 N19 C17 H5 H6 CONECT C17 4 C18 O8 C9 H7 CONECT O8 2 C17 N10 CONECT C9 4 C17 C6 H8 H9 CONECT C6 3 C9 N10 C4 CONECT N10 2 O8 C6 CONECT C4 3 C6 C2 C5 CONECT C2 3 C4 C1 H10 CONECT C5 3 C4 C3 H11 CONECT C3 3 C5 F7 C11 CONECT F7 1 C3 CONECT C11 3 C3 C1 N15 CONECT C1 3 C2 C11 H12 CONECT N15 3 C11 C13 C14 CONECT C13 4 N15 C12 H13 H14 CONECT C14 4 N15 C16 H15 H16 CONECT C16 4 C14 C12 H17 H18 CONECT C12 4 C13 C16 H19 H20 CONECT H1 1 C20 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 N19 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C17 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C2 CONECT H11 1 C5 CONECT H12 1 C1 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C12 CONECT H20 1 C12 END HET 1YW 42 HETNAM 1YW N-({(5S)-3-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]-4,5-dih HETNAM 2 1YW ydro-1,2-oxazol-5-yl}methyl)acetamide FORMUL 1YW C16 H20 F1 N3 O2 RESIDUE 1YX 56 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 S1 H4 CONECT C3 4 C2 H5 H6 H7 CONECT S1 4 C2 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C4 H8 CONECT C4 4 N1 C5 H9 H10 CONECT C5 4 C4 C6 O3 H11 CONECT C6 4 C5 C7 H12 H13 CONECT C7 3 C6 N2 C8 CONECT N2 2 C7 O3 CONECT O3 2 C5 N2 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H14 CONECT C10 3 C9 C11 H15 CONECT C11 3 C10 C12 N3 CONECT C12 3 C11 C13 F1 CONECT C13 3 C8 C12 H16 CONECT F1 1 C12 CONECT N3 3 C11 C14 C17 CONECT C14 4 N3 C15 H17 H18 CONECT C15 4 C14 C16 H19 H20 CONECT C16 4 C15 C17 N4 H21 CONECT C17 4 N3 C16 H22 H23 CONECT N4 3 C16 C18 H24 CONECT C18 3 N4 O4 C19 CONECT O4 1 C18 CONECT C19 4 C18 H25 H26 H27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 N1 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 N4 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C19 END HET 1YX 56 HETNAM 1YX N-[(3S)-1-{2-fluoro-4-[(5S)-5-{[(propan-2-ylsulfonyl)am HETNAM 2 1YX ino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolid HETNAM 3 1YX in-3-yl]acetamide FORMUL 1YX C19 H27 F1 N4 O4 S1 RESIDUE 1YY 65 CONECT C22 4 C21 H1 H2 H3 CONECT C21 4 C22 C20 N3 H4 CONECT C20 4 C21 O4 H5 H6 CONECT O4 2 C20 C19 CONECT C19 4 O4 C18 H7 H8 CONECT C18 4 C19 N3 H9 H10 CONECT N3 3 C21 C18 C5 CONECT C5 4 N3 C3 H12 H13 CONECT C3 4 C5 C2 N2 H14 CONECT C2 4 C3 N1 H15 H16 CONECT N1 3 C2 S1 C1 CONECT S1 4 N1 O1 O2 C6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C6 3 S1 C7 S2 CONECT C7 3 C6 C8 H17 CONECT C8 3 C7 C9 H18 CONECT C9 3 C8 S2 H19 CONECT S2 2 C6 C9 CONECT C1 4 N1 C4 H20 H21 CONECT C4 4 C1 N2 H22 H23 CONECT N2 3 C3 C4 C10 CONECT C10 3 N2 C15 C11 CONECT C15 3 C10 C14 H24 CONECT C14 3 C15 C13 H25 CONECT C11 3 C10 C12 H26 CONECT C12 3 C11 C13 H27 CONECT C13 3 C14 C12 C16 CONECT C16 4 C13 C23 C17 O3 CONECT C23 4 C16 F2 F3 F1 CONECT F2 1 C23 CONECT F3 1 C23 CONECT F1 1 C23 CONECT C17 4 C16 H28 H29 H30 CONECT O3 2 C16 H31 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C22 CONECT H4 1 C21 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C3 CONECT H15 1 C2 CONECT H16 1 C2 CONECT H17 1 C7 CONECT H18 1 C8 CONECT H19 1 C9 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C4 CONECT H23 1 C4 CONECT H24 1 C15 CONECT H25 1 C14 CONECT H26 1 C11 CONECT H27 1 C12 CONECT H28 1 C17 CONECT H29 1 C17 CONECT H30 1 C17 CONECT H31 1 O3 END HET 1YY 65 HETNAM 1YY (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpho HETNAM 2 1YY lin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-y HETNAM 3 1YY l]phenyl}propan-2-ol FORMUL 1YY C23 H30 F3 N3 O4 S2 RESIDUE 1YZ 42 CONECT N1 3 N2 C3 C6 CONECT N2 2 N1 C1 CONECT C1 3 N2 C2 C5 CONECT C2 3 C1 C3 N3 CONECT C3 3 N1 C2 H1 CONECT N3 3 C2 C4 H2 CONECT C4 3 N3 N4 O1 CONECT N4 3 C4 H4 H3 CONECT O1 1 C4 CONECT C5 3 C1 N5 O2 CONECT N5 3 C5 H5 H6 CONECT O2 1 C5 CONECT C6 3 N1 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C11 H9 CONECT C10 3 C6 C11 C15 CONECT C11 3 C9 C10 C12 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 O3 CONECT C15 3 C10 C14 H12 CONECT O3 2 C14 C16 CONECT C16 4 O3 C17 H14 H13 CONECT C17 4 C16 H16 H17 H15 CONECT H1 1 C3 CONECT H2 1 N3 CONECT H4 1 N4 CONECT H3 1 N4 CONECT H5 1 N5 CONECT H6 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H14 1 C16 CONECT H13 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H15 1 C17 END HET 1YZ 42 HETNAM 1YZ 4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyraz HETNAM 2 1YZ ole-3-carboxamide FORMUL 1YZ C17 H17 N5 O3 RESIDUE 1Z0 77 CONECT N 3 C3 C1 H CONECT C3 4 N C C' H3 CONECT C 3 C3 O N1 CONECT O 1 C CONECT C' 4 C3 C1' H'C1 H'C2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C6' 3 C1' C5' H6' CONECT C3' 3 C2' C4' H3' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C3' C5' H4' CONECT C1 4 N H1C1 H1C2 H1C3 CONECT N1 3 C CA CD CONECT CA 4 N1 C2 CB HA CONECT C2 3 CA O1 N2 CONECT O1 1 C2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C2 CA1 H1 CONECT CA1 4 N2 CB1 C4 HA1 CONECT CB1 4 CA1 CG1 HB1 HB21 CONECT CG1 4 CB1 CD1 HG1 HG21 CONECT CD1 4 CG1 NE HD1 HD21 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT N5 2 C5 C61 CONECT S5 2 C5 C62 CONECT C5 3 N5 S5 C4 CONECT C61 3 N5 C62 C66 CONECT C62 3 S5 C61 C63 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 C11 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT C11 3 C64 O11 O2 CONECT O11 1 C11 CONECT O2 2 C11 HO21 CONECT O3 1 C4 CONECT C4 3 CA1 C5 O3 CONECT H 1 N CONECT H3 1 C3 CONECT H'C1 1 C' CONECT H'C2 1 C' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HG1 1 CG1 CONECT HG21 1 CG1 CONECT HD1 1 CD1 CONECT HD21 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H66 1 C66 CONECT HO21 1 O2 END HET 1Z0 77 HETSYN 1Z0 RWJ-51438 HETNAM 1Z0 N-methyl-D-phenylalanyl-N-{(1S)-4-carbamimidamido-1-[(6 HETNAM 2 1Z0 -carboxy-1,3-benzothiazol-2-yl)carbonyl]butyl}-L-prolin HETNAM 3 1Z0 amide FORMUL 1Z0 C29 H35 N7 O5 S1 RESIDUE 1Z1 104 CONECT N 3 CA C HN1 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG11 HG12 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD1 HD2 HD3 CONECT N1 3 CA1 C1 HN11 CONECT CA1 4 N1 CB1 CH HA CONECT CB1 4 CA1 CG HB1 HB2 CONECT CG 4 CB1 CD11 CD2 HG CONECT CD11 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CH 4 CA1 OH CM HC CONECT OH 2 CH HH CONECT CM 4 CH C HM1 HM2 CONECT C 3 N CM O CONECT O 1 C CONECT N2 3 CA2 C3 H CONECT CA2 4 N2 C1 CB2 HA3 CONECT C1 3 N1 CA2 O1 CONECT O1 1 C1 CONECT CB2 4 CA2 CG3 HB21 HB3 CONECT CG3 4 CB2 CD HG2 HG3 CONECT CD 4 CG3 CE HD24 HD31 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE C2 HZ1 CONECT C2 3 NZ S N3 CONECT S 1 C2 CONECT N3 3 C2 CM1 HN CONECT CM1 4 N3 HM11 HM21 HM3 CONECT N4 3 CA3 S1 H1 CONECT CA3 4 N4 C3 CB3 HA4 CONECT C3 3 N2 CA3 O2 CONECT O2 1 C3 CONECT CB3 4 CA3 CG4 HB22 HB31 CONECT CG4 3 CB3 CD12 CD21 CONECT CD12 3 CG4 CE1 HD14 CONECT CD21 3 CG4 CE2 HD25 CONECT CE1 3 CD12 CZ HE1 CONECT CE2 3 CD21 CZ HE21 CONECT CZ 3 CE1 CE2 HZ CONECT S1 4 N4 O11 O21 N5 CONECT O11 1 S1 CONECT O21 1 S1 CONECT N5 3 S1 C11 C21 CONECT C11 4 N5 H11 H12 H13 CONECT C21 4 N5 H21 H22 H23 CONECT HN1 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 CONECT HN11 1 N1 CONECT HA 1 CA1 CONECT HB1 1 CB1 CONECT HB2 1 CB1 CONECT HG 1 CG CONECT HD11 1 CD11 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HC 1 CH CONECT HH 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT H 1 N2 CONECT HA3 1 CA2 CONECT HB21 1 CB2 CONECT HG2 1 CG3 CONECT HG3 1 CG3 CONECT HD24 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HN 1 N3 CONECT HM11 1 CM1 CONECT HM21 1 CM1 CONECT HM3 1 CM1 CONECT H1 1 N4 CONECT HA4 1 CA3 CONECT HB22 1 CB3 CONECT HB31 1 CB3 CONECT HD14 1 CD12 CONECT HD25 1 CD21 CONECT HE1 1 CE1 CONECT HE21 1 CE2 CONECT HZ 1 CZ CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT HB3 1 CB2 CONECT HD31 1 CD END HET 1Z1 104 HETNAM 1Z1 N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydro HETNAM 2 1Z1 xy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-o HETNAM 3 1Z1 xobutyl]-N~6~-(methylcarbamothioyl)-L-lysinamide FORMUL 1Z1 C32 H57 N7 O6 S2 RESIDUE 1Z6 22 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C7 N3 CONECT N4 3 C6 N3 H4 CONECT C6 3 N4 C7 H5 CONECT C7 3 C2 C6 C8 CONECT C8 3 C7 C14 C9 CONECT C10 3 C11 C9 H6 CONECT C11 3 C10 C13 F12 CONECT C13 3 C11 C14 H7 CONECT C14 3 C8 C13 H8 CONECT N3 2 C2 N4 CONECT C9 3 C8 C10 H9 CONECT F12 1 C11 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N4 CONECT H5 1 C6 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C9 END HET 1Z6 22 HETNAM 1Z6 4-(4-fluorophenyl)-3-methyl-1H-pyrazole FORMUL 1Z6 C10 H9 F1 N2 RESIDUE 1Z7 92 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O N CONECT O 1 C CONECT N 3 C CA1 H CONECT CA1 4 N C1 CB1 HA CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT CB1 4 CA1 CG11 CG21 HB1 CONECT CG11 4 CB1 HG14 HG15 HG16 CONECT CG21 4 CB1 HG24 HG25 HG26 CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 C2 CB2 HA3 CONECT C2 3 CA2 O2 N2 CONECT O2 1 C2 CONECT CB2 4 CA2 CG12 CG22 HB2 CONECT CG12 4 CB2 HG17 HG18 HG19 CONECT CG22 4 CB2 HG27 HG28 HG29 CONECT CA3 4 CB3 N2 P HA4 CONECT CB3 4 CA3 CG HB11 HB21 CONECT CG 4 CB3 CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N2 3 C2 CA3 HN1 CONECT P 4 CA3 O11 O21 OP CONECT O11 1 P CONECT O21 2 P HO2 CONECT CA4 4 CB4 C3 OP HA5 CONECT CB4 4 CA4 CG3 HB12 HB22 CONECT CG3 3 CB4 CD11 CD21 CONECT CD11 3 CG3 CE1 HD1 CONECT CD21 3 CG3 CE2 HD2 CONECT CE1 3 CD11 CZ HE1 CONECT CE2 3 CD21 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C3 3 CA4 OS O3 CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 P CA4 CONECT OS 2 C3 CS CONECT O3 1 C3 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H 1 N CONECT HA 1 CA1 CONECT HB1 1 CB1 CONECT HG14 1 CG11 CONECT HG15 1 CG11 CONECT HG16 1 CG11 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB2 1 CB2 CONECT HG17 1 CG12 CONECT HG18 1 CG12 CONECT HG19 1 CG12 CONECT HG27 1 CG22 CONECT HG28 1 CG22 CONECT HG29 1 CG22 CONECT HA4 1 CA3 CONECT HB11 1 CB3 CONECT HB21 1 CB3 CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN1 1 N2 CONECT HO2 1 O21 CONECT HA5 1 CA4 CONECT HB12 1 CB4 CONECT HB22 1 CB4 CONECT HD1 1 CD11 CONECT HD2 1 CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET 1Z7 92 HETSYN 1Z7 IVA-VAL-VAL-LP(0)FOMe HETNAM 1Z7 N-(3-methylbutanoyl)-L-valyl-N-{(1S)-1-[(R)-[(1R)-1-ben HETNAM 2 1Z7 zyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methyl HETNAM 3 1Z7 butyl}-L-valinamide FORMUL 1Z7 C30 H50 N3 O8 P1 RESIDUE 1Z8 22 CONECT C2 4 C5 F1 F3 F4 CONECT C5 3 C2 C10 N6 CONECT C10 3 C5 C11 C9 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H18 CONECT C13 3 C12 C14 H19 CONECT C14 3 C13 C15 H20 CONECT C15 3 C14 C16 H21 CONECT C16 3 C11 C15 H22 CONECT F1 1 C2 CONECT F3 1 C2 CONECT F4 1 C2 CONECT N6 2 C5 N7 CONECT N7 3 N6 C9 H8 CONECT C9 3 C10 N7 H17 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H8 1 N7 CONECT H17 1 C9 END HET 1Z8 22 HETNAM 1Z8 4-phenyl-3-(trifluoromethyl)-1H-pyrazole FORMUL 1Z8 C10 H7 F3 N2 RESIDUE 1ZB 32 CONECT N 3 CA H H2 CONECT CA 4 N C HA2 HA3 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB HA CONECT C1 3 CA1 O1 C2 CONECT O1 1 C1 CONECT CB 4 CA1 CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C2 3 C1 N3 H11 CONECT N3 2 C2 N4 CONECT N4 1 N3 CONECT H 1 N CONECT H2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT H1 1 N1 CONECT HA 1 CA1 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H11 1 C2 END HET 1ZB 32 HETNAM 1ZB N-[(1S)-1-benzyl-3-diazen-1-iumylidene-2-oxopropyl]glyc HETNAM 2 1ZB inamide FORMUL 1ZB C12 H14 N4 O2 RESIDUE 1ZC 25 CONECT C1 4 O2 H18 H17 H19 CONECT C3 3 C8 O2 C4 CONECT C5 3 C6 C4 H21 CONECT C6 3 C5 C7 H22 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H23 CONECT C11 3 C15 C9 N12 CONECT C15 3 C11 N14 N16 CONECT O2 2 C1 C3 CONECT C4 3 C3 C5 H20 CONECT C9 3 C7 C11 O10 CONECT O10 1 C9 CONECT N12 2 C11 O13 CONECT O13 2 N12 N14 CONECT N14 2 C15 O13 CONECT N16 3 C15 H25 H24 CONECT H18 1 C1 CONECT H17 1 C1 CONECT H19 1 C1 CONECT H21 1 C5 CONECT H22 1 C6 CONECT H23 1 C8 CONECT H20 1 C4 CONECT H25 1 N16 CONECT H24 1 N16 END HET 1ZC 25 HETNAM 1ZC (4-azanyl-1,2,5-oxadiazol-3-yl)-(3-methoxyphenyl)methan HETNAM 2 1ZC one FORMUL 1ZC C10 H9 N3 O3 RESIDUE 1ZD 122 CONECT C 3 O CH3 N CONECT O 1 C CONECT CH3 4 C H1 H2 H3 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N1 CONECT O1 1 C1 CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C1 CA1 H4 CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 CG21 HB1 CONECT CG1 4 CB1 CD1 HG12 HG13 CONECT CG21 4 CB1 HG24 HG25 HG26 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT N2 3 C2 CA2 H5 CONECT CA2 4 N2 C3 CB2 HA2 CONECT C3 4 CA2 N3 HC31 HC32 CONECT CB2 4 CA2 CG HB2 HB3 CONECT CG 4 CB2 CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT N3 3 C3 CA3 H6 CONECT CA3 4 N3 C4 CB3 HA3 CONECT C4 3 CA3 O3 N4 CONECT O3 1 C4 CONECT CB3 4 CA3 CG3 HB21 HB31 CONECT CG3 4 CB3 CD2 HG27 HG31 CONECT CD2 4 CG3 CE1 HD21 HD31 CONECT CE1 4 CD2 HE11 HE21 HE31 CONECT N4 3 C4 CA4 H7 CONECT CA4 4 N4 C5 CB4 HA4 CONECT C5 3 CA4 O4 N5 CONECT O4 1 C5 CONECT CB4 4 CA4 CG4 HB22 HB32 CONECT CG4 4 CB4 CD3 HG28 HG32 CONECT CD3 3 CG4 OE1 NE2 CONECT OE1 1 CD3 CONECT NE2 3 CD3 HE22 HE23 CONECT N5 3 C5 CA5 H8 CONECT CA5 4 N5 C6 CB5 HA5 CONECT C6 3 CA5 O5 N6 CONECT O5 1 C6 CONECT CB5 4 CA5 CG5 HB23 HB33 CONECT CG5 4 CB5 CD4 HG29 HG33 CONECT CD4 4 CG5 NE HD22 HD32 CONECT NE 3 CD4 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT N6 3 C6 HN1 HN2 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H4 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT H5 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HB3 1 CB2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT H6 1 N3 CONECT HA3 1 CA3 CONECT HB21 1 CB3 CONECT HB31 1 CB3 CONECT HG27 1 CG3 CONECT HG31 1 CG3 CONECT HD21 1 CD2 CONECT HD31 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE1 CONECT HE31 1 CE1 CONECT H7 1 N4 CONECT HA4 1 CA4 CONECT HB22 1 CB4 CONECT HB32 1 CB4 CONECT HG28 1 CG4 CONECT HG32 1 CG4 CONECT HE22 1 NE2 CONECT HE23 1 NE2 CONECT H8 1 N5 CONECT HA5 1 CA5 CONECT HB23 1 CB5 CONECT HB33 1 CB5 CONECT HG29 1 CG5 CONECT HG33 1 CG5 CONECT HD22 1 CD4 CONECT HD32 1 CD4 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HN1 1 N6 CONECT HN2 1 N6 END HET 1ZD 122 HETSYN 1ZD Peptide Inhibitor p2/NC HETNAM 1ZD N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl HETNAM 2 1ZD }-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L HETNAM 3 1ZD -ornithinamide FORMUL 1ZD C35 H68 N11 O8 1+ RESIDUE 1ZG 66 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O3 N CONECT O3 1 C4 CONECT N 3 C4 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O4 N2 CONECT O4 1 C5 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C5 CA2 HN2 CONECT CA2 4 N2 P CB2 HA2 CONECT P 4 CA2 O1P O2P OGG CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CB2 4 CA2 CG3 HB1 HB21 CONECT CG3 3 CB2 CD1 CD2 CONECT CD1 3 CG3 CE1 HD1 CONECT CD2 3 CG3 CE2 HD21 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OGG 2 P H1 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT H1 1 OGG CONECT HOP2 1 O2P CONECT HB1 1 CB2 CONECT HB21 1 CB2 CONECT HD1 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET 1ZG 66 HETNAM 1ZG N-(3-carboxypropanoyl)-L-valyl-N-{(1R)-1-[(S)-hydroxy(o HETNAM 2 1ZG xido)phosphanyl]-2-phenylethyl}-L-prolinamide FORMUL 1ZG C22 H32 N3 O8 P1 RESIDUE 1ZK 121 CONECT C 3 CA O N CONECT CA 4 C O1 HA1 HA2 CONECT C1 3 C2 C1A O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C1A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C1A H8 CONECT C1A 3 C1 C4A C8 CONECT O 1 C CONECT O1 2 CA C1 CONECT N 3 C CA1 H CONECT CA1 4 N C9 CB HA CONECT C9 3 CA1 O2 N1 CONECT O2 1 C9 CONECT CB 4 CA1 CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT N1 3 C9 CA2 H1 CONECT CA2 4 N1 CB1 CH HA3 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 CD21 HG CONECT CD1 4 CG1 CE11 HD12 HD13 CONECT CD21 4 CG1 CE2 HD23 HD22 CONECT CE11 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD21 CZ HE23 HE22 CONECT CZ 4 CE11 CE2 HZ2 HZ3 CONECT CH 4 CA2 OH CB11 HH CONECT OH 2 CH HO CONECT CB11 4 CH CA' OB1 HB1 CONECT CA' 4 CB11 CB' CC HA' CONECT CB' 4 CA' CG11 CG2 HB' CONECT CG11 4 CB' HG11 HG12 HG13 CONECT CG2 4 CB' HG21 HG22 HG23 CONECT OB1 2 CB11 HOB1 CONECT CC 3 CA' O3 N2 CONECT O3 1 CC CONECT N2 3 CC CA3 H9 CONECT CA3 4 N2 CD CB2 HA4 CONECT CD 3 CA3 O4 N3 CONECT O4 1 CD CONECT CB2 4 CA3 CG12 CG21 HB CONECT CG12 4 CB2 CD11 HG14 HG15 CONECT CG21 4 CB2 HG24 HG25 HG26 CONECT CD11 4 CG12 HD11 HD14 HD15 CONECT N3 3 CD CM HN1 CONECT CM 4 N3 C21 HM1 HM2 CONECT C21 3 CM C31 N11 CONECT C31 3 C21 C41 H31 CONECT C41 3 C31 C51 H41 CONECT C51 3 C41 C61 H51 CONECT C61 3 C51 N11 H61 CONECT N11 2 C21 C61 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA1 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD21 CONECT HD22 1 CD21 CONECT HE12 1 CE11 CONECT HE13 1 CE11 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HB1 1 CB11 CONECT HA' 1 CA' CONECT HB' 1 CB' CONECT HG11 1 CG11 CONECT HG12 1 CG11 CONECT HG13 1 CG11 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HOB1 1 OB1 CONECT H9 1 N2 CONECT HA4 1 CA3 CONECT HB 1 CB2 CONECT HG14 1 CG12 CONECT HG15 1 CG12 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT HD11 1 CD11 CONECT HD14 1 CD11 CONECT HD15 1 CD11 CONECT HN1 1 N3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT H31 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H61 1 C61 END HET 1ZK 121 HETSYN 1ZK U75875 HETNAM 1ZK 4-[(2R)-3-{[(1S,2S,3R,4S)-1-(cyclohexylmethyl)-2,3-dihy HETNAM 2 1ZK droxy-5-methyl-4-({(1S,2R)-2-methyl-1-[(pyridin-2-ylmet HETNAM 3 1ZK hyl)carbamoyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphtha HETNAM 4 1ZK len-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-iu HETNAM 5 1ZK m FORMUL 1ZK C45 H62 N7 O7 1+ RESIDUE 1ZN 53 CONECT C1 4 O1 H1 H2 H3 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 C10 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C7 H8 CONECT C7 3 C6 C8 H9 CONECT C8 3 C7 C9 H10 CONECT C9 3 C4 C8 H11 CONECT C10 4 C2 C11 C12 H12 CONECT C11 4 C10 H13 H14 H15 CONECT C12 3 C10 C13 H16 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H17 H18 H19 CONECT C15 3 C13 C16 H20 CONECT C16 3 C15 C17 H21 CONECT C17 4 C16 N1 C18 H22 CONECT N1 3 C17 H23 H24 CONECT C18 4 C17 C19 C20 H25 CONECT C19 4 C18 H26 H27 H28 CONECT C20 3 C18 OXT O3 CONECT OXT 2 C20 HXT CONECT O3 1 C20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 N1 CONECT H24 1 N1 CONECT H25 1 C18 CONECT H26 1 C19 CONECT H27 1 C19 CONECT H28 1 C19 CONECT HXT 1 OXT END HET 1ZN 53 HETNAM 1ZN (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-1 HETNAM 2 1ZN 0-phenyldeca-4,6-dienoic acid FORMUL 1ZN C20 H29 N1 O3 RESIDUE 1ZQ 33 CONECT O01 2 C02 H12 CONECT C02 3 O01 C03 N22 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 H1 CONECT C05 3 C03 C06 H2 CONECT C06 3 C05 C07 C14 CONECT C07 3 C06 C08 C13 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C09 F11 C12 CONECT F11 1 C10 CONECT C12 3 C10 C13 H6 CONECT C13 3 C07 C12 H7 CONECT C14 3 C06 C15 N22 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 F19 C20 CONECT F19 1 C18 CONECT C20 3 C18 C21 H10 CONECT C21 3 C15 C20 H11 CONECT N22 2 C02 C14 CONECT H1 1 O04 CONECT H2 1 C05 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 O01 END HET 1ZQ 33 HETNAM 1ZQ 5,6-bis(4-fluorophenyl)pyridine-2,3-diol FORMUL 1ZQ C17 H11 F2 N1 O2 RESIDUE 1ZT 19 CONECT C 3 O CH3 N CONECT O 1 C CONECT CH3 4 C H1 H2 H3 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 OXT CONECT O1 1 C1 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT OXT 2 C1 HXT CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET 1ZT 19 HETNAM 1ZT N-acetyl-L-cysteine FORMUL 1ZT C5 H9 N1 O3 S1 RESIDUE 1ZV 92 CONECT N 3 CA C81 H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB C1 HG2 HG3 CONECT C1 3 CG C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C6 3 C1 C5 H6 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C7 CB1 HA1 CONECT C7 3 CA1 O1 N2 CONECT O1 1 C7 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD HG21 HG31 CONECT CD 4 N1 CG1 HD2 HD3 CONECT N2 3 C7 CA2 H1 CONECT CA2 4 N2 C8 CB2 HA2 CONECT C8 3 CA2 O2 C9 CONECT O2 1 C8 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD1 HG22 HG32 CONECT CD1 4 CG2 NE HD21 HD31 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C9 4 C8 O3 N3 H11 CONECT O3 2 C9 HO CONECT N3 3 C9 C11 HN CONECT C11 4 N3 C21 H111 H12 CONECT C21 4 C11 C31 H21 H22 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 C51 C71 H61 H62 CONECT C71 4 C61 C81 H71 H72 CONECT C81 4 N C71 O8 H81 CONECT O8 2 C81 HO8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HC2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG22 1 CG2 CONECT HG32 1 CG2 CONECT HD21 1 CD1 CONECT HD31 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C9 CONECT HO 1 O3 CONECT HN 1 N3 CONECT H111 1 C11 CONECT H12 1 C11 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H71 1 C71 CONECT H72 1 C71 CONECT H81 1 C81 CONECT HO8 1 O8 END HET 1ZV 92 HETNAM 1ZV amino({3-[(3R,5R,14S,16S,21aR)-5,14-dihydroxy-1,4,17-tr HETNAM 2 1ZV ioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4 HETNAM 3 1ZV ,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methanim HETNAM 4 1ZV inium FORMUL 1ZV C30 H50 N7 O5 1+ RESIDUE 1ZW 20 CONECT CAK 3 SAC NAJ H1 CONECT SAC 1 CAK CONECT NAJ 3 CAK CAI H2 CONECT CAI 4 NAJ CAM H3 H4 CONECT CAM 3 CAI CAG CAH CONECT CAG 3 CAM CAE H5 CONECT CAE 3 CAG CAL H6 CONECT CAL 3 CAE CAD CAF CONECT CAD 2 CAL NAB CONECT NAB 1 CAD CONECT CAF 3 CAL CAH H7 CONECT CAH 3 CAM CAF H8 CONECT H1 1 CAK CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 CAG CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAH CONECT H2 1 NAJ END HET 1ZW 20 HETNAM 1ZW N-[(4-cyanophenyl)methyl]methanethioamide FORMUL 1ZW C9 H8 N2 S1 RESIDUE 1ZZ 72 CONECT P 4 O2 O3 O4 O5 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C17 C18 C20 CONECT O1 1 C12 CONECT C2 4 C1 C3 H2 H2A CONECT N2 2 C18 C19 CONECT O2 2 P C12 CONECT C3 4 C2 C4 H3 H3A CONECT N3 2 C20 C21 CONECT O3 1 P CONECT C4 4 C3 C5 H4 H4A CONECT N4 2 C21 C22 CONECT O4 2 P HO4 CONECT C5 4 C4 C6 H5 H5A CONECT N5 3 C22 HN5 HN5A CONECT O5 2 P C13 CONECT C6 4 C5 C7 H6 H34 CONECT O6 2 C14 C17 CONECT C7 4 C6 C8 H7 H36 CONECT O7 2 C16 HO7 CONECT C8 4 C7 C9 H8 H8A CONECT O8 2 C15 HO8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 O1 O2 C11 CONECT C13 4 O5 C14 H13 H13A CONECT C14 4 O6 C13 C15 H14 CONECT C15 4 O8 C14 C16 H15 CONECT C16 4 O7 C15 C17 H16 CONECT C17 4 N1 O6 C16 H17 CONECT C18 3 N1 N2 H18 CONECT C19 3 N2 C20 C22 CONECT C20 3 N1 N3 C19 CONECT C21 3 N3 N4 H21 CONECT C22 3 N4 N5 C19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H6 1 C6 CONECT H34 1 C6 CONECT H7 1 C7 CONECT H36 1 C7 END HET 1ZZ 72 HETNAM 1ZZ 5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine FORMUL 1ZZ C22 H36 N5 O8 P1 RESIDUE 200 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CL CONECT CL 1 CZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET 200 23 HETNAM 200 4-CHLORO-L-PHENYLALANINE FORMUL 200 C9 H10 Cl1 N1 O2 RESIDUE 201 39 CONECT C4 3 C2 C6 C5 CONECT C2 3 C4 C3 H2 CONECT C3 3 C2 C1 C23 CONECT C1 3 C3 C7 H1 CONECT C7 3 C1 C6 C11 CONECT C6 3 C4 C7 H6 CONECT C23 3 C3 C8 C9 CONECT C8 3 C23 C12 H8 CONECT C12 3 C8 C16 H12 CONECT C16 3 C12 C13 C17 CONECT C13 3 C16 C9 H13 CONECT C9 3 C23 C13 H9 CONECT C17 3 C16 C19 C18 CONECT C19 3 C17 C22 H19 CONECT C22 3 C19 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C18 H20 CONECT C18 3 C17 C20 H18 CONECT C5 3 C4 O1 O2 CONECT C11 3 C7 O3 N1 CONECT O3 1 C11 CONECT N1 3 C11 HN11 HN12 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO1 1 O1 END HET 201 39 HETSYN 201 5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLIC AC HETSYN 2 201 ID HETNAM 201 3-AMIDO-5-BIPHENYL-BENZOIC ACID FORMUL 201 C20 H15 N1 O3 RESIDUE 202 5 CONECT BR 3 O1 O2 O3 CONECT O1 2 BR H1 CONECT O2 1 BR CONECT O3 1 BR CONECT H1 1 O1 END HET 202 5 HETNAM 202 BROMIC ACID FORMUL 202 Br1 H1 O3 RESIDUE 203 16 CONECT O19 1 C18 CONECT C18 3 O19 N17 C13 CONECT N17 3 C18 S16 H17 CONECT C13 3 C18 C14 N12 CONECT C14 3 C13 N15 N10 CONECT N15 3 C14 S16 H15 CONECT S16 4 N17 N15 O20 O21 CONECT O20 1 S16 CONECT O21 1 S16 CONECT N10 2 C14 C11 CONECT C11 3 N10 N12 H11 CONECT N12 3 C13 C11 H12 CONECT H17 1 N17 CONECT H15 1 N15 CONECT H11 1 C11 CONECT H12 1 N12 END HET 203 16 HETNAM 203 1,5-DIHYDROIMIDAZO[4,5-C][1,2,6]THIADIAZIN-4(3H)-ONE 2, HETNAM 2 203 2-DIOXIDE FORMUL 203 C4 H4 N4 O3 S1 RESIDUE 204 22 CONECT C1 4 C2 H11 H12 H13A CONECT C2 4 C1 O3 H21 H22 CONECT O3 2 C2 C4 CONECT C4 3 O3 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 C12 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 N11 CONECT N10 3 C9 H101 H102 CONECT N11 2 C9 C12 CONECT C12 3 C6 N11 O13 CONECT O13 2 C12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 O13 END HET 204 22 HETNAM 204 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL EST HETNAM 2 204 ER FORMUL 204 C7 H9 N3 O3 RESIDUE 205 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N17 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 C18 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 O17 CONECT C11 3 C10 C12 CL17 CONECT C10 3 C11 C8 C15 CONECT C8 3 C10 O17 N17 CONECT C12 3 C11 C13 H12 CONECT C14 3 C13 C15 H14 CONECT C13 3 C12 C14 H13 CONECT C15 3 C10 C14 CL16 CONECT C18 3 C5 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT O17 2 C3 C8 CONECT N17 2 C2 C8 CONECT CL16 1 C15 CONECT CL17 1 C11 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H19 1 O19 END HET 205 27 HETNAM 205 2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACI HETNAM 2 205 D FORMUL 205 C14 H7 Cl2 N1 O3 RESIDUE 207 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 C9 CONECT C9 4 O6 C10 H9C1 H9C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT N2 3 C2 H2N1 H2N2 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C10 C14 H151 H152 CONECT H3 1 C3 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET 207 36 HETNAM 207 1-AMINO-6-CYCLOHEX-3-ENYLMETHYLOXYPURINE FORMUL 207 C13 H18 N4 O1 RESIDUE 208 54 CONECT C30 4 C28 H301 H302 H303 CONECT C28 4 C30 O25 H281 H282 CONECT O25 2 C28 C15 CONECT C15 4 O25 C13 C19 H15 CONECT C13 3 C15 O22 O20 CONECT O22 2 C13 HO22 CONECT O20 1 C13 CONECT C19 4 C15 C18 H191 H192 CONECT C18 3 C19 C21 C17 CONECT C21 3 C18 C14 H21 CONECT C17 3 C18 C11 H17 CONECT C11 3 C17 C12 C8 CONECT C12 3 C11 C10 H12 CONECT C10 3 C12 N4 H10 CONECT C8 3 C11 C14 N4 CONECT C14 3 C21 C8 H14 CONECT N4 3 C10 C8 C9 CONECT C9 4 N4 C3 H91 H92 CONECT C3 3 C9 C7 N2 CONECT C7 3 C3 C26 O5 CONECT C26 4 C7 H261 H262 H263 CONECT O5 2 C7 C1 CONECT N2 2 C3 C1 CONECT C1 3 O5 N2 C6 CONECT C6 3 C1 C16 C24 CONECT C16 3 C6 CL23 C27 CONECT CL23 1 C16 CONECT C27 3 C16 C31 H27 CONECT C31 3 C27 C29 H31 CONECT C29 3 C31 C24 H29 CONECT C24 3 C6 C29 H24 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H15 1 C15 CONECT HO22 1 O22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H29 1 C29 CONECT H24 1 C24 END HET 208 54 HETNAM 208 (2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL HETNAM 2 208 ]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID FORMUL 208 C24 H23 Cl1 N2 O4 RESIDUE 209 23 CONECT N1 3 C2 C6 C15 CONECT C2 3 N1 C3 O20 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 N5 N9 CONECT N5 3 C4 C6 C11 CONECT C6 3 N1 N5 O19 CONECT N7 2 C3 C8 CONECT C8 3 N7 N9 N10 CONECT N9 3 C4 C8 HN9 CONECT N10 3 C8 H101 H102 CONECT C11 4 N5 H111 H112 H113 CONECT C15 4 N1 H151 H152 H153 CONECT O19 1 C6 CONECT O20 1 C2 CONECT HN9 1 N9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 209 23 HETNAM 209 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE FORMUL 209 C7 H9 N5 O2 RESIDUE 20A 53 CONECT O14 1 C8 CONECT C8 3 O14 N5 C3 CONECT N5 3 C8 C18 HN5 CONECT C18 4 N5 C22 H18 H18A CONECT C22 3 C18 C24 C25 CONECT C24 3 C22 C26 H24 CONECT C26 3 C24 C4 H26 CONECT C4 3 C26 C27 H4 CONECT C27 3 C4 C25 H27 CONECT C25 3 C22 C27 H25 CONECT C3 3 C8 C7 C1 CONECT C7 3 C3 N11 H7 CONECT N11 2 C7 C13 CONECT C13 3 N11 N10 C2 CONECT N10 3 C13 C17 N12 CONECT C17 4 N10 C21 H17 H17A CONECT C21 4 C17 H21 H21A H21B CONECT N12 2 N10 C6 CONECT C2 3 C13 C6 C1 CONECT C6 3 N12 C2 H6 CONECT C1 3 C3 C2 N4 CONECT N4 3 C1 C9 HN4 CONECT C9 4 N4 C15 C16 H9 CONECT C15 4 C9 C19 H15 H15A CONECT C19 4 C15 O23 H19 H19A CONECT O23 2 C19 C20 CONECT C20 4 O23 C16 H20 H20A CONECT C16 4 C9 C20 H16 H16A CONECT HN5 1 N5 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H4 1 C4 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H16 1 C16 CONECT H16A 1 C16 END HET 20A 53 HETSYN 20A N-benzyl-1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-p HETSYN 2 20A yrazolo[3,4-b]pyridine-5-carboxamide HETNAM 20A 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylami HETNAM 2 20A no)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide FORMUL 20A C21 H25 N5 O2 RESIDUE 20B 28 CONECT CAM 3 CAL CAK H1 CONECT CAL 3 CAM OAR CAP CONECT OAR 2 CAL H2 CONECT CAP 3 CAL CAO H3 CONECT CAO 3 CAP CAN H4 CONECT CAN 3 CAO CAK H5 CONECT CAK 3 CAM CAN CAI CONECT CAI 3 CAK OAJ CAH CONECT OAJ 2 CAI CAF CONECT CAF 3 OAJ CAA CAE CONECT CAA 3 CAF CAB H6 CONECT CAB 3 CAA CAC H7 CONECT CAC 3 CAB CAD H8 CONECT CAD 3 CAC CAE H9 CONECT CAE 3 CAF CAD CAG CONECT CAG 3 CAE OAQ CAH CONECT OAQ 1 CAG CONECT CAH 3 CAI CAG H10 CONECT H1 1 CAM CONECT H2 1 OAR CONECT H3 1 CAP CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAA CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAD CONECT H10 1 CAH END HET 20B 28 HETSYN 20B 3'-hydroxyflavone HETNAM 20B 2-(3-hydroxyphenyl)-4H-chromen-4-one FORMUL 20B C15 H10 O3 RESIDUE 20C 33 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 C9 CONECT C7 3 C5 N8 O12 CONECT N8 3 C7 C9 C10 CONECT C9 3 C6 N8 O11 CONECT C10 3 N8 C14 C18 CONECT O11 1 C9 CONECT O12 1 C7 CONECT C13 4 C1 H13 H13A H13B CONECT C14 3 C10 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 O19 CONECT C18 3 C10 C17 H18 CONECT O19 2 C17 HO19 CONECT C20 3 C16 O21 O22 CONECT O21 1 C20 CONECT O22 2 C20 HO22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT HO19 1 O19 CONECT HO22 1 O22 END HET 20C 33 HETSYN 20C 2-hydroxy-4-(4-methyl-1,3-dioxo-2,3-dihydro-1H- isoindo HETSYN 2 20C l-2-yl)benzoic acid HETNAM 20C 2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol HETNAM 2 20C -2-yl)benzoic acid FORMUL 20C C16 H11 N1 O5 RESIDUE 20D 27 CONECT CAJ 3 CAG CAI H1 CONECT CAG 3 CAJ OAK CAF CONECT OAK 1 CAG CONECT CAF 3 CAG CAA CAE CONECT CAA 3 CAF CAB H2 CONECT CAB 3 CAA CAC H3 CONECT CAC 3 CAB CAD H4 CONECT CAD 3 CAC CAE H5 CONECT CAE 3 CAF CAD OAH CONECT OAH 2 CAE CAI CONECT CAI 3 CAJ OAH CAL CONECT CAL 3 CAI CAM CAQ CONECT CAM 3 CAL CAN H6 CONECT CAN 3 CAM CAO H7 CONECT CAO 3 CAN FAR CAP CONECT FAR 1 CAO CONECT CAP 3 CAO CAQ H8 CONECT CAQ 3 CAL CAP H9 CONECT H1 1 CAJ CONECT H2 1 CAA CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 CAM CONECT H7 1 CAN CONECT H8 1 CAP CONECT H9 1 CAQ END HET 20D 27 HETSYN 20D 4'-fluoroflavone HETNAM 20D 2-(4-fluorophenyl)-4H-chromen-4-one FORMUL 20D C15 H9 F1 O2 RESIDUE 20E 78 CONECT C19 4 C10 H191 H192 H193 CONECT C10 4 C19 C1 C5 C9 CONECT C1 4 C10 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C10 C4 C6 H5 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C10 C8 C11 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C18 C14 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C8 C13 O14 C15 CONECT O14 2 C14 HO14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 O20 C21 C22 CONECT O20 2 C20 HO20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 O22 C23 H22 CONECT O22 2 C22 HO22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 O25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O25 2 C25 HO25 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO20 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO25 1 O25 END HET 20E 78 HETSYN 20E 2-beta,3-beta,14,20,22,25-Hexahydroxy-5-beta-cholet-7-e HETSYN 2 20E n-6- one HETNAM 20E (2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxychol HETNAM 2 20E est-7-en-6-one FORMUL 20E C27 H44 O7 RESIDUE 20F 38 CONECT O01 1 C02 CONECT C02 3 O01 C03 N26 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 H1 CONECT C05 3 C03 C06 H2 CONECT C06 3 C05 C07 C14 CONECT C07 3 C06 C08 C12 CONECT C08 3 C07 C09 H3 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 F13 CONECT C11 3 C10 C12 H5 CONECT C12 3 C07 C11 H6 CONECT F13 1 C10 CONECT C14 3 C06 C15 N26 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H9 CONECT C20 3 C15 C19 H10 CONECT C21 3 C18 N22 N25 CONECT N22 3 C21 N23 H11 CONECT N23 2 N22 N24 CONECT N24 2 N23 N25 CONECT N25 2 C21 N24 CONECT N26 3 C02 C14 H12 CONECT H1 1 O04 CONECT H2 1 C05 CONECT H3 1 C08 CONECT H4 1 C09 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 N22 CONECT H12 1 N26 END HET 20F 38 HETNAM 20F 5-(4-fluorophenyl)-3-hydroxy-6-[4-(1H-tetrazol-5-yl)phe HETNAM 2 20F nyl]pyridin-2(1H)-one FORMUL 20F C18 H12 F1 N5 O2 RESIDUE 20G 47 CONECT CL1 1 C02 CONECT CL2 1 C04 CONECT C02 3 CL1 C03 C25 CONECT C03 3 C02 C04 H03 CONECT C04 3 CL2 C03 C06 CONECT C06 3 C04 O07 C24 CONECT O07 2 C06 C08 CONECT C08 4 O07 C09 H08 H08A CONECT C09 3 C08 N10 O23 CONECT N10 3 C09 C11 C22 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 C21 H13 CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 C16 O20 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 S19 H18 H18A CONECT S19 2 C18 HS19 CONECT O20 1 C15 CONECT C21 4 C13 C22 H21 H21A CONECT C22 4 N10 C21 H22 H22A CONECT O23 1 C09 CONECT C24 3 C06 C25 H24 CONECT C25 3 C02 C24 H25 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H11A 1 C11 CONECT H21A 1 C21 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H12A 1 C12 CONECT H22A 1 C22 CONECT H03 1 C03 CONECT H13 1 C13 CONECT HN14 1 N14 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H08 1 C08 CONECT H18 1 C18 CONECT H08A 1 C08 CONECT H18A 1 C18 CONECT HS19 1 S19 END HET 20G 47 HETNAM 20G N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sul HETNAM 2 20G fanylbutanamide FORMUL 20G C17 H22 Cl2 N2 O3 S1 RESIDUE 20H 44 CONECT CL1 1 C02 CONECT CL2 1 C22 CONECT C02 3 CL1 C03 C24 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 O06 C22 CONECT O06 2 C05 C07 CONECT C07 4 O06 C08 H07 H07A CONECT C08 3 C07 N09 O21 CONECT N09 3 C08 C10 C20 CONECT C10 4 N09 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C19 H12 CONECT C13 3 C12 N14 O18 CONECT N14 3 C13 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 S17 H16 H16A CONECT S17 2 C16 HS17 CONECT O18 1 C13 CONECT C19 4 C12 C20 H19 H19A CONECT C20 4 N09 C19 H20 H20A CONECT O21 1 C08 CONECT C22 3 CL2 C05 C24 CONECT C24 3 C02 C22 H24 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H10A 1 C10 CONECT H20A 1 C20 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H03 1 C03 CONECT H04 1 C04 CONECT HN14 1 N14 CONECT H24 1 C24 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HS17 1 S17 END HET 20H 44 HETNAM 20H 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)pipe HETNAM 2 20H ridine-4-carboxamide FORMUL 20H C16 H20 Cl2 N2 O3 S1 RESIDUE 20J 21 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 N3 N13 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 CL1 CONECT C8 3 C7 C9 H6 CONECT C9 3 C4 C8 S10 CONECT S10 4 C9 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 C2 S10 H7 CONECT CL1 1 C7 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C8 CONECT H7 1 N13 END HET 20J 21 HETNAM 20J 7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide FORMUL 20J C8 H7 Cl1 N2 O2 S1 RESIDUE 20K 42 CONECT S 2 C2 C5 CONECT CL 1 C16 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C2 C3 CONECT C2 3 S C1 N1 CONECT N2 2 C8 C9 CONECT C3 3 N1 C4 C5 CONECT N3 3 C9 C10 HN3 CONECT C4 4 C3 H4 H4A H4B CONECT N4 3 C13 C14 C15 CONECT C5 3 S C3 C6 CONECT N5 2 C6 C9 CONECT C6 3 C5 N5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 N2 C7 H8 CONECT C9 3 N2 N3 N5 CONECT C10 3 N3 C11 C17 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 N4 C12 C16 CONECT C14 4 N4 H14 H14A H14B CONECT C15 4 N4 H15 H15A H15B CONECT C16 3 CL C13 C17 CONECT C17 3 C10 C16 H17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 END HET 20K 42 HETNAM 20K 2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimid HETNAM 2 20K in-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine FORMUL 20K C17 H18 Cl1 N5 S1 RESIDUE 20L 29 CONECT N13 4 C15 H19 H29 H39 CONECT C15 4 N13 C23 H51 H52 CONECT C22 3 C21 C17 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 O10 CONECT C18 3 C19 C17 H18 CONECT C17 3 C22 C18 H17 CONECT C23 3 C15 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 O10 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O10 2 C19 C26 CONECT H19 1 N13 CONECT H29 1 N13 CONECT H39 1 N13 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H20 1 C20 CONECT H51 1 C15 CONECT H52 1 C15 END HET 20L 29 HETNAM 20L (4-phenoxyphenyl)methylazanium FORMUL 20L C13 H14 N1 O1 1+ RESIDUE 20M 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S21 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N8 H5 H6 CONECT N8 3 C7 C9 H7 CONECT C9 3 N8 N10 N20 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 N14 H9 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H10 CONECT C16 3 C11 C15 S17 CONECT S17 4 C16 O18 O19 N20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT N20 3 C9 S17 H11 CONECT S21 4 C3 O22 O23 N24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT N24 3 S21 C25 C29 CONECT C25 4 N24 C26 H12 H13 CONECT C26 4 C25 C27 H14 H15 CONECT C27 4 C26 C28 N30 H16 CONECT C28 4 C27 C29 H17 H18 CONECT C29 4 N24 C28 H19 H20 CONECT N30 3 C27 C31 C34 CONECT C31 4 N30 C32 H22 H23 CONECT C32 4 C31 C33 H24 H25 CONECT C33 4 C32 C34 H26 H27 CONECT C34 4 N30 C33 H28 H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 N8 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C15 CONECT H11 1 N20 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H22 1 C31 CONECT H23 1 C31 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C33 CONECT H27 1 C33 CONECT H28 1 C34 CONECT H29 1 C34 END HET 20M 62 HETNAM 20M N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzy HETNAM 2 20M l)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxid HETNAM 3 20M e FORMUL 20M C22 H28 N6 O4 S2 RESIDUE 20N 30 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 C10 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 N11 CONECT C9 3 C8 C10 H7 CONECT C10 3 C5 C9 H8 CONECT N11 3 C8 C12 H9 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 C15 C16 H10 CONECT C15 4 C14 C16 H11 H12 CONECT C16 4 C14 C15 H13 H14 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N4 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 N11 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 END HET 20N 30 HETNAM 20N N-[4-(acetylamino)phenyl]cyclopropanecarboxamide FORMUL 20N C12 H14 N2 O2 RESIDUE 20O 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S7 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT S7 4 C4 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C11 C15 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 N16 CONECT C14 3 C13 C15 H8 CONECT C15 3 C10 C14 H9 CONECT N16 3 C13 C17 H10 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 C21 H11 CONECT C20 4 C19 C21 H12 H13 CONECT C21 4 C19 C20 C22 H14 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H15 CONECT C24 3 C23 C25 H16 CONECT C25 3 C24 N26 H17 CONECT N26 2 C25 C27 CONECT C27 3 C22 N26 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 N16 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C27 END HET 20O 45 HETNAM 20O (1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cy HETNAM 2 20O clopropanecarboxamide FORMUL 20O C21 H18 N2 O3 S1 RESIDUE 20P 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C7 4 C4 C9 C10 H6 CONECT C9 4 C7 C10 H7 H8 CONECT C10 4 C7 C9 C12 H9 CONECT C12 3 C10 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 H10 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H11 CONECT C17 3 C16 N18 H12 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H13 CONECT C20 3 C15 C19 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 N14 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C19 CONECT H14 1 C20 END HET 20P 32 HETNAM 20P (1S,2S)-2-phenyl-N-(pyridin-4-yl)cyclopropanecarboxamid HETNAM 2 20P e FORMUL 20P C15 H14 N2 O1 RESIDUE 20Q 50 CONECT C9 3 C8 N1 C7 CONECT C2 3 C3 N1 O2 CONECT C3 4 C2 C8 C10 C31 CONECT C8 3 C9 C3 C4 CONECT N1 3 C9 C2 H1 CONECT C7 3 C9 C6 H2 CONECT C4 3 C8 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C7 C5 CL6 CONECT C13 3 CL1 C12 C14 CONECT CL1 1 C13 CONECT C12 3 C13 C11 H5 CONECT C11 3 C12 C10 C16 CONECT C10 4 C3 C11 H6 H7 CONECT C31 4 C3 C32 C36 H8 CONECT C16 3 C11 C15 H9 CONECT C15 3 C16 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C32 4 C31 N33 H12 H13 CONECT N33 3 C32 C34 C33 CONECT C34 4 N33 C35 H14 H15 CONECT C35 4 C34 C36 H16 H17 CONECT C36 4 C31 C35 H18 H19 CONECT O2 1 C2 CONECT CL6 1 C6 CONECT C33 3 N33 O33 C37 CONECT O33 1 C33 CONECT C37 4 C33 H20 H21 H22 CONECT H1 1 N1 CONECT H2 1 C7 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C12 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C31 CONECT H9 1 C16 CONECT H10 1 C15 CONECT H11 1 C14 CONECT H12 1 C32 CONECT H13 1 C32 CONECT H14 1 C34 CONECT H15 1 C34 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C36 CONECT H19 1 C36 CONECT H20 1 C37 CONECT H21 1 C37 CONECT H22 1 C37 END HET 20Q 50 HETNAM 20Q (3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-(3-chlo HETNAM 2 20Q robenzyl)-1,3-dihydro-2H-indol-2-one FORMUL 20Q C22 H22 Cl2 N2 O2 RESIDUE 20R 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S7 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT S7 4 C4 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C11 C15 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H8 CONECT C15 3 C10 C14 H9 CONECT C16 4 C13 N17 H10 H11 CONECT N17 3 C16 C18 H12 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C29 CONECT C21 3 C20 C22 H13 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 N24 H14 CONECT N24 3 C23 N25 H15 CONECT N25 2 N24 C27 CONECT C27 3 C22 N25 N28 CONECT N28 2 C27 C29 CONECT C29 3 C20 N28 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 N17 CONECT H13 1 C21 CONECT H14 1 C23 CONECT H15 1 N24 CONECT H16 1 C29 END HET 20R 44 HETNAM 20R N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine HETNAM 2 20R -5-carboxamide FORMUL 20R C20 H16 N4 O3 S1 RESIDUE 20S 68 CONECT C4 3 C7 O17 O7 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H4 H11 CONECT C12 4 C11 C31 H5 H12 CONECT C1 4 C2 O2 C17 H1 CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 C13 O5 H3 CONECT C13 4 C3 O2 C18 O6 CONECT O2 2 C1 C13 CONECT O4 2 C2 HO4 CONECT C17 4 C1 O1 H171 H172 CONECT O1 2 C17 HO1 CONECT C18 4 C13 O3 H181 H182 CONECT O3 2 C18 HO3 CONECT O5 2 C3 HO5 CONECT C21 4 C24 O15 O6 H21 CONECT C24 4 C21 C27 O9 H24 CONECT C27 4 C24 C16 O11 H27 CONECT C16 4 C27 C29 O13 H16 CONECT C29 4 C16 O15 C32 H29 CONECT O9 2 C24 HO9 CONECT O11 2 C27 HO11 CONECT O13 2 C16 HO13 CONECT O15 2 C21 C29 CONECT O6 2 C13 C21 CONECT C32 4 C29 O17 H321 H322 CONECT O17 2 C4 C32 CONECT C31 4 C12 H311 H312 H313 CONECT O7 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H4 1 C11 CONECT H11 1 C11 CONECT H5 1 C12 CONECT H12 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO1 1 O1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H16 1 C16 CONECT H29 1 C29 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT HO13 1 O13 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET 20S 68 HETNAM 20S BETA-D-FRUCTOFURANOSYL 6-O-OCTANOYL-ALPHA-D-GLUCOPYRANO HETNAM 2 20S SIDE FORMUL 20S C20 H36 O12 RESIDUE 20T 69 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C46 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 S7 CONECT C6 3 C1 C5 H4 CONECT S7 4 C5 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C11 C15 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H7 CONECT C15 3 C10 C14 H8 CONECT C16 4 C13 N17 H9 H10 CONECT N17 3 C16 C18 H11 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C28 CONECT C21 3 C20 C22 H12 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 N24 H13 CONECT N24 2 C23 N25 CONECT N25 3 N24 C26 C29 CONECT C26 3 C22 N25 N27 CONECT N27 2 C26 C28 CONECT C28 3 C20 N27 H14 CONECT C29 4 N25 C31 O37 H15 CONECT C31 4 C29 C33 O45 H16 CONECT C33 4 C31 C35 O44 H17 CONECT C35 4 C33 O37 C38 H18 CONECT O37 2 C29 C35 CONECT C38 4 C35 O39 H19 H20 CONECT O39 2 C38 P40 CONECT P40 4 O39 O41 O42 O43 CONECT O41 2 P40 H21 CONECT O42 2 P40 H22 CONECT O43 1 P40 CONECT O44 2 C33 H23 CONECT O45 2 C31 H24 CONECT C46 4 C3 F47 F48 F49 CONECT F47 1 C46 CONECT F48 1 C46 CONECT F49 1 C46 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 N17 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C28 CONECT H15 1 C29 CONECT H16 1 C31 CONECT H17 1 C33 CONECT H18 1 C35 CONECT H19 1 C38 CONECT H20 1 C38 CONECT H21 1 O41 CONECT H22 1 O42 CONECT H23 1 O44 CONECT H24 1 O45 END HET 20T 69 HETNAM 20T 1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(triflu HETNAM 2 20T oromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyr HETNAM 3 20T idine-5-carboxamide FORMUL 20T C26 H24 F3 N4 O10 P1 S1 RESIDUE 20U 69 CONECT N1 3 C9 C2 H1 CONECT C9 3 N1 C7 C8 CONECT C7 3 C9 C6 H2 CONECT C6 3 C7 CL1 C5 CONECT CL1 1 C6 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C11 C14 C8 CONECT C11 4 C3 C21 N12 H3 CONECT C21 4 C11 C22 H4 H5 CONECT C22 4 C21 C25 C24 C23 CONECT C25 4 C22 H6 H7 H8 CONECT C24 4 C22 H9 H10 H11 CONECT C23 4 C22 H12 H13 H14 CONECT N12 3 C11 C13 H15 CONECT C14 4 C3 C31 C13 H17 CONECT C31 3 C14 C36 C32 CONECT C36 3 C31 C35 H18 CONECT C35 3 C36 C34 H19 CONECT C34 3 C35 C33 H20 CONECT C32 3 C31 F1 C33 CONECT F1 1 C32 CONECT C33 3 C34 C32 CL2 CONECT CL2 1 C33 CONECT C13 4 N12 C14 C41 H21 CONECT C41 3 C13 N42 O41 CONECT N42 3 C41 C43 H22 CONECT C43 3 N42 C48 C44 CONECT C48 3 C43 C47 H23 CONECT C44 3 C43 C45 H24 CONECT C45 3 C44 C46 H25 CONECT C46 3 C45 C51 C47 CONECT C51 3 C46 O51 N51 CONECT O51 1 C51 CONECT N51 3 C51 H26 H27 CONECT C47 3 C48 C46 H28 CONECT O41 1 C41 CONECT C8 3 C9 C3 C4 CONECT C4 3 C8 C5 H29 CONECT C5 3 C6 C4 H30 CONECT H1 1 N1 CONECT H2 1 C7 CONECT H3 1 C11 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C25 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 N12 CONECT H17 1 C14 CONECT H18 1 C36 CONECT H19 1 C35 CONECT H20 1 C34 CONECT H21 1 C13 CONECT H22 1 N42 CONECT H23 1 C48 CONECT H24 1 C44 CONECT H25 1 C45 CONECT H26 1 N51 CONECT H27 1 N51 CONECT H28 1 C47 CONECT H29 1 C4 CONECT H30 1 C5 END HET 20U 69 HETNAM 20U (2'S,3R,4'S,5'R)-N-(4-carbamoylphenyl)-6-chloro-4'-(3-c HETNAM 2 20U hloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2 HETNAM 3 20U -dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide FORMUL 20U C30 H29 Cl2 F1 N4 O3 RESIDUE 20V 54 CONECT OAK 2 PBK H1 CONECT PBK 4 OAK OAL OAC OAX CONECT OAL 1 PBK CONECT OAC 2 PBK H2 CONECT OAX 2 PBK CAT CONECT CAT 4 OAX CBE H3 H4 CONECT CBE 3 CAT CBC CBD CONECT CBC 3 CBE CAO CBA CONECT CAO 3 CBC OAB H5 CONECT OAB 1 CAO CONECT CBA 3 CBC OAH CAY CONECT OAH 2 CBA H6 CONECT CAY 3 CBA CAA NAW CONECT CAA 4 CAY H7 H8 H9 CONECT NAW 2 CAY CBD CONECT CBD 3 CBE NAW NAV CONECT NAV 2 CBD NAU CONECT NAU 2 NAV CAZ CONECT CAZ 3 NAU CAR CAP CONECT CAR 3 CAZ CBH H10 CONECT CBH 3 CAR CBG CBI CONECT CBG 3 CBH SBM CAQ CONECT SBM 4 CBG OAN OAG OAF CONECT OAN 2 SBM H14 CONECT OAG 1 SBM CONECT OAF 1 SBM CONECT CAQ 3 CBG CBB H11 CONECT CBB 3 CAQ NBJ CAS CONECT NBJ 3 CBB OAJ OAI CONECT OAJ 1 NBJ CONECT OAI 1 NBJ CONECT CAS 3 CBB CBI H12 CONECT CBI 3 CBH CAS CBF CONECT CBF 3 CBI SBL CAP CONECT SBL 4 CBF OAM OAE OAD CONECT OAM 1 SBL CONECT OAE 2 SBL H15 CONECT OAD 1 SBL CONECT CAP 3 CAZ CBF H13 CONECT H1 1 OAK CONECT H2 1 OAC CONECT H3 1 CAT CONECT H4 1 CAT CONECT H5 1 CAO CONECT H6 1 OAH CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAR CONECT H11 1 CAQ CONECT H12 1 CAS CONECT H13 1 CAP CONECT H14 1 OAN CONECT H15 1 OAE END HET 20V 54 HETSYN 20V PPNDS; Pyridoxal-5'-phosphate-6-(2'-naphthylazo-6'-nitr HETSYN 2 20V o-4',8'-disulfonic acid) HETNAM 20V 3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)me HETNAM 2 20V thyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disu HETNAM 3 20V lfonic acid FORMUL 20V C18 H15 N4 O14 P1 S2 RESIDUE 20W 70 CONECT C2 3 C3 N1 O2 CONECT C3 4 C2 C7 C11 C14 CONECT C5 3 C6 CL1 S4 CONECT C6 3 C5 C8 H1 CONECT C7 3 C3 C8 S4 CONECT C8 3 C6 C7 N1 CONECT C11 4 C3 C21 N12 H2 CONECT C13 4 C14 N12 C41 H3 CONECT C14 4 C3 C13 C31 H4 CONECT C21 4 C11 C22 H5 H6 CONECT C22 4 C21 C23 C24 C25 CONECT C23 4 C22 H7 H8 H9 CONECT C24 4 C22 H10 H11 H12 CONECT C25 4 C22 H13 H14 H15 CONECT N1 3 C2 C8 H16 CONECT CL1 1 C5 CONECT O2 1 C2 CONECT N12 3 C11 C13 H17 CONECT C31 3 C14 C36 C32 CONECT C36 3 C31 C35 H19 CONECT C35 3 C36 C34 H20 CONECT C34 3 C35 C33 H21 CONECT C32 3 C31 F1 C33 CONECT F1 1 C32 CONECT C33 3 C34 C32 CL2 CONECT CL2 1 C33 CONECT C41 3 C13 N42 O41 CONECT N42 3 C41 C43 H22 CONECT C43 3 N42 C48 C44 CONECT C48 3 C43 C47 H23 CONECT C44 3 C43 O49 C45 CONECT O49 2 C44 C50 CONECT C50 4 O49 H24 H25 H26 CONECT C45 3 C44 C46 H27 CONECT C46 3 C45 C51 C47 CONECT C51 3 C46 O51 N51 CONECT O51 1 C51 CONECT N51 3 C51 H28 H29 CONECT C47 3 C48 C46 H30 CONECT O41 1 C41 CONECT S4 2 C5 C7 CONECT H1 1 C6 CONECT H2 1 C11 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 N1 CONECT H17 1 N12 CONECT H19 1 C36 CONECT H20 1 C35 CONECT H21 1 C34 CONECT H22 1 N42 CONECT H23 1 C48 CONECT H24 1 C50 CONECT H25 1 C50 CONECT H26 1 C50 CONECT H27 1 C45 CONECT H28 1 N51 CONECT H29 1 N51 CONECT H30 1 C47 END HET 20W 70 HETNAM 20W (2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro HETNAM 2 20W -4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'- HETNAM 3 20W oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]py HETNAM 4 20W rrole]-5-carboxamide FORMUL 20W C29 H29 Cl2 F1 N4 O4 S1 RESIDUE 20X 42 CONECT C1 4 N1 C2 O5 H1 CONECT F1 1 C12 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O6 H3 CONECT N3 2 N2 C8 CONECT O3 2 C6 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 O3 C5 H6 H6A CONECT O6 2 C3 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 F1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 20X 42 HETSYN 20X 4-fluorobenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemi HETSYN 2 20X carbazone HETNAM 20X N-({(2E)-2-[(4-fluorophenyl)methylidene]hydrazino}carbo HETNAM 2 20X nothioyl)-beta-D-glucopyranosylamine FORMUL 20X C14 H18 F1 N3 O5 S1 RESIDUE 20Y 42 CONECT C14 3 N13 C15 C19 CONECT C5 3 C6 C10 N4 CONECT C6 3 C5 C7 H1 CONECT C11 3 C8 O12 N13 CONECT C7 3 C6 C8 H2 CONECT C8 3 C11 C7 C9 CONECT C9 3 C8 C10 H3 CONECT C10 3 C5 C9 H4 CONECT C1 4 C2 H5 H6 H7 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C5 C2 H8 CONECT O12 1 C11 CONECT N13 3 C14 C11 H9 CONECT C15 3 C14 C16 H10 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H11 CONECT C18 3 C17 C19 H12 CONECT C19 3 C14 C18 N20 CONECT N20 3 C19 H13 H14 CONECT C21 3 C16 C22 S25 CONECT C22 3 C21 C23 H15 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 S25 H17 CONECT S25 2 C21 C24 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 N4 CONECT H9 1 N13 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 N20 CONECT H14 1 N20 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C24 END HET 20Y 42 HETNAM 20Y 4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benz HETNAM 2 20Y amide FORMUL 20Y C19 H17 N3 O2 S1 RESIDUE 20Z 45 CONECT N01 2 C06 C07 CONECT N02 3 C07 C08 HN02 CONECT N03 3 C06 HN03 HN0A CONECT N04 3 S29 HN04 HN0B CONECT C05 3 C06 C09 S28 CONECT C06 3 N01 N03 C05 CONECT C07 3 N01 N02 S28 CONECT C08 3 N02 C16 C20 CONECT C09 3 C05 C10 O25 CONECT C10 3 C09 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C21 CONECT C14 3 C13 C15 C24 CONECT C15 3 C10 C14 H15 CONECT C16 3 C08 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 S29 CONECT C19 3 C18 C20 H19 CONECT C20 3 C08 C19 H20 CONECT C21 3 C13 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C14 C23 H24 CONECT O25 1 C09 CONECT O26 1 S29 CONECT O27 1 S29 CONECT S28 2 C05 C07 CONECT S29 4 N04 C18 O26 O27 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HN04 1 N04 CONECT HN0B 1 N04 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET 20Z 45 HETNAM 20Z 4-{[4-amino-5-(naphthalen-2-ylcarbonyl)-1,3-thiazol-2-y HETNAM 2 20Z l]amino}benzenesulfonamide FORMUL 20Z C20 H16 N4 O3 S2 RESIDUE 210 24 CONECT P1 4 O2 O3 O5 C7 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O5 1 P1 CONECT C7 4 P1 P8 O14 C16 CONECT P8 4 C7 O9 O10 O12 CONECT O9 1 P8 CONECT O10 2 P8 HO10 CONECT O12 2 P8 HO12 CONECT O14 2 C7 HO14 CONECT C16 4 C7 C19 H161 H162 CONECT C19 4 C16 N22 H191 H192 CONECT N22 3 C19 H221 H222 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO14 1 O14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 N22 CONECT H222 1 N22 END HET 210 24 HETSYN 210 (3-AMINO-1-HYDROXY-1-PHOSPHONO-PROPYL)PHOSPHONIC ACID HETNAM 210 PAMIDRONATE FORMUL 210 C3 H11 N1 O7 P2 RESIDUE 211 25 CONECT O1 2 C2 HO1 CONECT O2 2 C4 HO2 CONECT C1 4 C2 N1 H11 H12 CONECT C2 4 O1 C1 H21 H22 CONECT O3 2 C6 HO3 CONECT C3 4 C4 N1 H31 H32 CONECT C4 4 O2 C3 H41 H42 CONECT C5 4 C6 N1 H51 H52 CONECT C6 4 O3 C5 H61 H62 CONECT N1 3 C1 C3 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET 211 25 HETNAM 211 2,2',2''-NITRILOTRIETHANOL FORMUL 211 C6 H15 N1 O3 RESIDUE 213 76 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 C35 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C52 CONECT C15 3 C10 C14 H15 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 C32 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C61 CONECT C25 3 C20 C24 H25 CONECT C30 4 C4 N31 C32 C35 CONECT N31 3 C30 C43 N47 CONECT C32 4 C21 C30 H321 H322 CONECT C35 4 C11 C30 H351 H352 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 N46 CONECT C43 3 N31 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT N46 2 C42 N47 CONECT N47 2 N31 N46 CONECT C52 4 C14 F53 F54 P55 CONECT F53 1 C52 CONECT F54 1 C52 CONECT P55 4 C52 O56 O57 O58 CONECT O56 2 P55 H56 CONECT O57 1 P55 CONECT O58 2 P55 H58 CONECT C61 3 C24 C62 C66 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 P71 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT P71 4 C63 O72 O73 O74 CONECT O72 1 P71 CONECT O73 2 P71 H73 CONECT O74 2 P71 H74 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H56 1 O56 CONECT H58 1 O58 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H73 1 O73 CONECT H74 1 O74 END HET 213 76 HETNAM 213 4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO( HETNAM 2 213 PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL- HETNAM 3 213 3-YLPHOSPHONIC ACID FORMUL 213 C34 H29 F2 N3 O6 P2 RESIDUE 214 84 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 C35 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C52 CONECT C15 3 C10 C14 H15 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 C32 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C68 CONECT C25 3 C20 C24 H25 CONECT C30 4 C4 N31 C32 C35 CONECT N31 3 C30 C43 N47 CONECT C32 4 C21 C30 H321 H322 CONECT C35 4 C11 C30 H351 H352 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 N46 CONECT C43 3 N31 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT N46 2 C42 N47 CONECT N47 2 N31 N46 CONECT C52 4 C14 F53 F54 P55 CONECT F53 1 C52 CONECT F54 1 C52 CONECT P55 4 C52 O56 O57 O58 CONECT O56 2 P55 H56 CONECT O57 2 P55 H57 CONECT O58 1 P55 CONECT C61 3 C64 C68 H61 CONECT C62 3 C63 C67 H62 CONECT C71 4 C67 H711 H712 H713 CONECT C63 3 C62 C64 H63 CONECT C64 3 C61 C63 C65 CONECT C65 3 C64 N66 C70 CONECT N66 2 C65 C67 CONECT C67 3 C62 C71 N66 CONECT C68 3 C24 C61 C69 CONECT C69 3 C68 C70 H69 CONECT C70 3 C65 C69 P79 CONECT P79 4 C70 O80 O81 O82 CONECT O80 2 P79 H80 CONECT O81 2 P79 H81 CONECT O82 1 P79 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H56 1 O56 CONECT H57 1 O57 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H63 1 C63 CONECT H69 1 C69 CONECT H80 1 O80 CONECT H81 1 O81 END HET 214 84 HETNAM 214 6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUOR HETNAM 2 214 O(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-MET HETNAM 3 214 HYLQUINOLIN-8-YLPHOSPHONIC ACID FORMUL 214 C38 H32 F2 N4 O6 P2 RESIDUE 215 61 CONECT C3 3 C8 C2 N4 CONECT C5 3 C6 N4 N1 CONECT C6 3 C5 C21 C17 CONECT C21 3 C6 C20 H21 CONECT C23 4 O22 C24 H231 H232 CONECT C31 4 C32 C30 H311 H312 CONECT C32 3 C31 N33 C28 CONECT O34 2 N33 H34 CONECT N33 2 C32 O34 CONECT C30 4 C31 C29 H301 H302 CONECT C29 3 C30 C9 C28 CONECT C9 3 C29 C8 H9 CONECT C28 3 C32 C29 C10 CONECT C10 3 C28 C11 H10 CONECT C11 3 C10 C8 H11 CONECT C8 3 C3 C9 C11 CONECT C2 3 C3 C7 N1 CONECT C7 3 C2 C16 C12 CONECT C16 3 C7 C15 H16 CONECT C15 3 C16 N14 H15 CONECT N14 2 C15 C13 CONECT C13 3 N14 C12 H13 CONECT C12 3 C7 C13 H12 CONECT N4 2 C3 C5 CONECT N1 3 C5 C2 HN1 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 O22 CONECT C18 3 C19 C17 H18 CONECT C17 3 C6 C18 H17 CONECT O22 2 C23 C19 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C27 C26 CONECT C27 4 N25 H271 H272 H273 CONECT C26 4 N25 H261 H262 H263 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H34 1 O34 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET 215 61 HETNAM 215 (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN HETNAM 2 215 -4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME FORMUL 215 C27 H27 N5 O2 RESIDUE 216 60 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT N2 3 C1 C3 C21 CONECT N7 3 C1 C6 C71 CONECT C1 3 O1 N2 N7 CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 O4 C3 C5 H4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 N7 C5 C61 H6 CONECT C21 4 N2 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 H231 H232 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C71 4 N7 C72 H711 H712 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 H731 H732 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H72 1 C72 CONECT H731 1 C73 CONECT H732 1 C73 END HET 216 60 HETSYN 216 XK216 HETNAM 216 [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)- HETNAM 2 216 1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE FORMUL 216 C25 H30 N2 O3 RESIDUE 217 20 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET 217 20 HETNAM 217 (2S)-HEX-5-ENE-1,2-DIOL FORMUL 217 C6 H12 O2 RESIDUE 218 38 CONECT CM2 4 C2A HM21 HM22 HM23 CONECT C2A 3 CM2 N1A N3A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A H6A CONECT C5A 3 C6A C7A C4A CONECT C7A 4 C5A N3 H7A1 H7A2 CONECT N3 3 C7A C2 C4 CONECT C2 3 N3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 CM6 C4 CONECT CM6 4 C5 CM7 HM61 HM62 CONECT CM7 4 CM6 OM7 HM71 HM72 CONECT OM7 2 CM7 HOM7 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C4A 3 C5A N4A N3A CONECT N4A 3 C4A H4A1 H4A2 CONECT N3A 2 C2A C4A CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6A 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HOM7 1 OM7 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H4A1 1 N4A CONECT H4A2 1 N4A END HET 218 38 HETNAM 218 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXY HETNAM 2 218 ETHYL)-2-METHYLPYRIDINIUM FORMUL 218 C14 H19 N4 O1 1+ RESIDUE 219 39 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O17 H7 CONECT O8 2 C5 P9 CONECT P9 4 O8 O10 O11 O19 CONECT O10 2 P9 C12 CONECT O11 1 P9 CONECT C12 4 O10 C21 H121 H122 CONECT O17 1 C7 CONECT O19 2 P9 H19 CONECT C21 4 C12 C24 C28 H21 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C21 C27 H281 H282 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H19 1 O19 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 END HET 219 39 HETSYN 219 PAS219 HETNAM 219 CYCLOHEXYLMETHYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE FORMUL 219 C14 H19 O5 P1 RESIDUE 21A 38 CONECT O01 2 C02 H13 CONECT C02 3 O01 C03 N19 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 H2 CONECT C05 3 C03 C06 H3 CONECT C06 3 C05 C07 C18 CONECT C07 3 C06 C08 C17 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C09 C11 C16 CONECT C11 3 C10 N12 N15 CONECT N12 3 C11 N13 H6 CONECT N13 2 N12 N14 CONECT N14 2 N13 N15 CONECT N15 2 C11 N14 CONECT C16 3 C10 C17 H7 CONECT C17 3 C07 C16 H8 CONECT C18 3 C06 N19 C20 CONECT N19 2 C02 C18 CONECT C20 3 C18 C21 C26 CONECT C21 3 C20 C22 H9 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 F24 C25 CONECT F24 1 C23 CONECT C25 3 C23 C26 H11 CONECT C26 3 C20 C25 H12 CONECT H2 1 O04 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H6 1 N12 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C25 CONECT H12 1 C26 CONECT H13 1 O01 END HET 21A 38 HETNAM 21A 6-(4-fluorophenyl)-5-[4-(1H-tetrazol-5-yl)phenyl]pyridi HETNAM 2 21A ne-2,3-diol FORMUL 21A C18 H12 F1 N5 O2 RESIDUE 21B 41 CONECT C16 4 N H1 H2 H3 CONECT N 3 C16 C15 H4 CONECT C15 4 N C14 H6 H7 CONECT C14 4 C15 C13 H8 H9 CONECT C13 3 C14 C4 H10 CONECT C4 3 C13 C3 C5 CONECT C3 3 C4 C17 C2 CONECT C17 3 C3 C18 H11 CONECT C18 3 C17 C H12 CONECT C 3 C18 C1 H13 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C9 H14 CONECT C9 3 C10 C8 H15 CONECT C8 3 C9 C7 H16 CONECT C7 3 C8 C6 H17 CONECT C6 3 C5 C7 C11 CONECT C11 4 C6 C12 H18 H19 CONECT C12 4 C11 C2 H20 H21 CONECT C2 3 C3 C12 C1 CONECT C1 3 C C2 H22 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 N CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C13 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C CONECT H14 1 C10 CONECT H15 1 C9 CONECT H16 1 C8 CONECT H17 1 C7 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C1 END HET 21B 41 HETSYN 21B 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N HETSYN 2 21B -methylpropan-1-amine HETNAM 21B Nortriptyline FORMUL 21B C19 H21 N1 RESIDUE 21C 46 CONECT C13 4 C20 C12 N14 H131 CONECT C17 4 S15 C18 H171 H172 CONECT C20 4 C13 C21 H201 H202 CONECT C21 4 C20 N10 H211 H212 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C25 CONECT C03 3 C02 CL2 C05 CONECT CL2 1 C03 CONECT C05 3 C03 C06 H051 CONECT C06 3 C05 N07 C23 CONECT N07 3 C06 C08 H071 CONECT C08 4 N07 C09 H081 H082 CONECT C09 3 C08 N10 O22 CONECT N10 3 C21 C09 C11 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT N14 3 C13 S15 H141 CONECT S15 4 C17 N14 O16 O19 CONECT O16 1 S15 CONECT C18 4 C17 H182 H183 H2 CONECT O19 1 S15 CONECT O22 1 C09 CONECT C23 3 C06 O24 C25 CONECT O24 2 C23 H241 CONECT C25 3 C02 C23 H251 CONECT H131 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H051 1 C05 CONECT H071 1 N07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 N14 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H2 1 C18 CONECT H241 1 O24 CONECT H251 1 C25 END HET 21C 46 HETNAM 21C N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin- HETNAM 2 21C 4-yl}ethanesulfonamide FORMUL 21C C15 H21 Cl2 N3 O4 S1 RESIDUE 21D 26 CONECT OAE 2 SAQ H7 CONECT SAQ 4 OAE OAA OAB CAM CONECT OAA 1 SAQ CONECT OAB 1 SAQ CONECT CAM 3 SAQ CAI CAO CONECT CAI 3 CAM CAH H1 CONECT CAH 3 CAI CAL H2 CONECT CAL 3 CAH CAP H3 CONECT CAP 3 CAL CAO CAN CONECT CAO 3 CAM CAP CAK CONECT CAK 3 CAO CAG H4 CONECT CAG 3 CAK CAJ H5 CONECT CAJ 3 CAG CAN H6 CONECT CAN 3 CAP CAJ SAR CONECT SAR 4 CAN OAF OAD OAC CONECT OAF 1 SAR CONECT OAD 2 SAR H8 CONECT OAC 1 SAR CONECT H1 1 CAI CONECT H2 1 CAH CONECT H3 1 CAL CONECT H4 1 CAK CONECT H5 1 CAG CONECT H6 1 CAJ CONECT H7 1 OAE CONECT H8 1 OAD END HET 21D 26 HETNAM 21D naphthalene-1,5-disulfonic acid FORMUL 21D C10 H8 O6 S2 RESIDUE 21E 42 CONECT CAI 3 CAL CAQ H1 CONECT CAL 3 CAI CAT H2 CONECT CAT 3 CAL CAJ CAU CONECT CAJ 3 CAT CAG H3 CONECT CAG 3 CAJ CAH H4 CONECT CAH 3 CAG CAK H5 CONECT CAK 3 CAH CAU H6 CONECT CAU 3 CAT CAK NAM CONECT NAM 2 CAU CAQ CONECT CAQ 3 CAI NAM CAR CONECT CAR 3 CAQ NAN CAS CONECT NAN 2 CAR NAV CONECT NAV 3 NAN CAW CAP CONECT CAW 4 NAV CAB CAC CAA CONECT CAB 4 CAW H7 H8 H9 CONECT CAC 4 CAW H10 H11 H12 CONECT CAA 4 CAW H13 H14 H15 CONECT CAP 3 NAV NAE CAS CONECT NAE 3 CAP H16 H17 CONECT CAS 3 CAR CAP CAO CONECT CAO 3 CAS OAF NAD CONECT OAF 1 CAO CONECT NAD 3 CAO H18 H19 CONECT H1 1 CAI CONECT H2 1 CAL CONECT H3 1 CAJ CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAK CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAC CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 NAE CONECT H17 1 NAE CONECT H18 1 NAD CONECT H19 1 NAD END HET 21E 42 HETNAM 21E 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-ca HETNAM 2 21E rboxamide FORMUL 21E C17 H19 N5 O1 RESIDUE 21F 49 CONECT C13 4 C20 C12 N14 H131 CONECT C17 4 C16 H171 H172 H1 CONECT C20 4 C13 C21 H201 H202 CONECT C21 4 C20 N10 H211 H212 CONECT C26 3 C02 C23 H261 CONECT CL1 1 C02 CONECT C02 3 C26 CL1 C03 CONECT C03 3 C02 I04 C05 CONECT I04 1 C03 CONECT C05 3 C03 C06 H051 CONECT C06 3 C05 N07 C23 CONECT N07 3 C06 C08 H071 CONECT C08 4 N07 C09 H081 H082 CONECT C09 3 C08 N10 O22 CONECT N10 3 C21 C09 C11 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT N14 3 C13 S15 H141 CONECT S15 4 N14 C16 O18 O19 CONECT C16 4 C17 S15 H161 H162 CONECT O18 1 S15 CONECT O19 1 S15 CONECT O22 1 C09 CONECT C23 3 C26 C06 O24 CONECT O24 2 C23 C25 CONECT C25 4 O24 H251 H252 H253 CONECT H131 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H1 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H261 1 C26 CONECT H051 1 C05 CONECT H071 1 N07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET 21F 49 HETNAM 21F N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperid HETNAM 2 21F in-4-yl}ethanesulfonamide FORMUL 21F C16 H23 Cl1 I1 N3 O4 S1 RESIDUE 21G 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F32 CONECT C3 3 C2 N4 H2 CONECT C5 3 C6 N4 N9 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C11 CONECT N4 2 C3 C5 CONECT C8 3 C7 N9 H3 CONECT N9 3 C5 C8 H4 CONECT C11 3 C7 N12 N16 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 H5 CONECT C14 3 C13 C15 F31 CONECT C15 3 C14 N16 N17 CONECT N16 2 C11 C15 CONECT N17 3 C15 C18 H6 CONECT C18 4 N17 C20 C25 H7 CONECT C20 4 C18 C22 C28 H8 CONECT C22 4 C20 C23 C27 H9 CONECT C23 4 C22 C24 H10 H11 CONECT C24 4 C23 C25 H12 H13 CONECT C25 4 C18 C24 C26 H14 CONECT C26 4 C25 C27 H15 H16 CONECT C27 4 C22 C26 H17 H18 CONECT C28 3 C20 O29 O30 CONECT O29 2 C28 H19 CONECT O30 1 C28 CONECT F31 1 C14 CONECT F32 1 C2 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C8 CONECT H4 1 N9 CONECT H5 1 C13 CONECT H6 1 N17 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 O29 END HET 21G 48 HETNAM 21G (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b HETNAM 2 21G ]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane HETNAM 3 21G -2-carboxylic acid FORMUL 21G C20 H19 F2 N5 O2 RESIDUE 21H 11 CONECT C1 4 O1 O2 H1 H2 CONECT O1 2 C1 C6 CONECT O2 2 C1 H3 CONECT C6 4 O1 O7 H4 H5 CONECT O7 2 C6 H6 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 O2 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 O7 END HET 21H 11 HETNAM 21H oxydimethanol FORMUL 21H C2 H6 O3 RESIDUE 21J 53 CONECT C13 3 C12 O14 C19 CONECT C15 4 C17 O14 C16 O18 CONECT C17 4 C15 H171 H172 H173 CONECT C21 3 C22 C19 H211 CONECT C22 3 C21 C11 CL2 CONECT C26 4 C04 C25 H261 H262 CONECT C28 4 C27 H282 H283 H1 CONECT O01 1 S02 CONECT S02 4 O01 N03 C27 O29 CONECT N03 3 S02 C04 H031 CONECT C04 4 C26 N03 C05 H041 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 N07 H061 H062 CONECT N07 3 C06 C08 C25 CONECT C08 3 N07 C09 O24 CONECT C09 4 C08 O10 H091 H092 CONECT O10 2 C09 C11 CONECT C11 3 C22 O10 C12 CONECT C12 3 C13 C11 O18 CONECT O14 2 C13 C15 CONECT C16 4 C15 H161 H162 H163 CONECT O18 2 C15 C12 CONECT C19 3 C13 C21 CL1 CONECT CL1 1 C19 CONECT CL2 1 C22 CONECT O24 1 C08 CONECT C25 4 C26 N07 H251 H252 CONECT C27 4 C28 S02 H271 H272 CONECT O29 1 S02 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H211 1 C21 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H1 1 C28 CONECT H031 1 N03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 END HET 21J 53 HETNAM 21J N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl) HETNAM 2 21J oxy]acetyl}piperidin-4-yl)ethanesulfonamide FORMUL 21J C18 H24 Cl2 N2 O6 S1 RESIDUE 21K 45 CONECT C13 3 C12 C14 H131 CONECT C17 3 C11 C16 CL2 CONECT C20 4 C21 N07 H201 H202 CONECT C21 4 C20 C04 H211 H212 CONECT C22 4 S02 C23 H221 H222 CONECT O01 1 S02 CONECT S02 4 C22 O01 N03 O24 CONECT N03 3 S02 C04 H031 CONECT C04 4 C21 N03 C05 H041 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 N07 H061 H062 CONECT N07 3 C20 C06 C08 CONECT C08 3 N07 C09 O19 CONECT C09 4 C08 N10 H091 H092 CONECT N10 3 C09 C11 H101 CONECT C11 3 C17 N10 C12 CONECT C12 3 C13 C11 H121 CONECT C14 3 C13 CL1 C16 CONECT CL1 1 C14 CONECT C16 3 C17 C14 H161 CONECT CL2 1 C17 CONECT O19 1 C08 CONECT C23 4 C22 H231 H232 H2 CONECT O24 1 S02 CONECT H131 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H031 1 N03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 N10 CONECT H121 1 C12 CONECT H161 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H2 1 C23 END HET 21K 45 HETNAM 21K N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethan HETNAM 2 21K esulfonamide FORMUL 21K C15 H21 Cl2 N3 O3 S1 RESIDUE 21L 71 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C8 C12 H5 CONECT C6 3 C12 C13 H6 CONECT C7 3 C15 C16 H7 CONECT C8 3 C3 C5 C9 CONECT C9 3 C4 C8 C13 CONECT C10 3 C14 C15 C22 CONECT C11 3 C14 C16 C25 CONECT C12 3 C5 C6 C30 CONECT C13 3 C6 C9 C31 CONECT C14 3 C10 C11 O38 CONECT C15 3 C7 C10 O41 CONECT C16 3 C7 C11 O39 CONECT C17 3 C19 C20 H17 CONECT C18 3 C19 C21 C23 CONECT C19 3 C17 C18 O40 CONECT C20 3 C17 C25 O38 CONECT C21 3 C18 C25 O34 CONECT C22 3 C10 N33 O35 CONECT C23 3 C18 C26 O36 CONECT C24 3 C32 O37 O42 CONECT C25 4 C11 C20 C21 C27 CONECT C26 4 C23 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 O41 H28 H28A H28B CONECT C29 4 O42 H29 H29A H29B CONECT C30 4 C12 C32 H30 H30A CONECT C31 4 C13 N33 H31 H31A CONECT C32 4 C24 C30 H32 H32A CONECT N33 3 C22 C31 HN33 CONECT O34 1 C21 CONECT O35 1 C22 CONECT O36 1 C23 CONECT O37 1 C24 CONECT O38 2 C14 C20 CONECT O39 2 C16 HO39 CONECT O40 2 C19 HO40 CONECT O41 2 C15 C28 CONECT O42 2 C24 C29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN33 1 N33 CONECT HO39 1 O39 CONECT HO40 1 O40 END HET 21L 71 HETNAM 21L methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy- HETNAM 2 21L 9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carb HETNAM 3 21L onyl}amino)methyl]naphthalen-2-yl}propanoate FORMUL 21L C32 H29 N1 O9 RESIDUE 21M 44 CONECT CL1 1 C02 CONECT CL2 1 C22 CONECT C02 3 CL1 C03 C24 CONECT C03 3 C02 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 O06 C22 CONECT O06 2 C05 C07 CONECT C07 4 O06 C08 H072 H071 CONECT C08 3 C07 N09 O21 CONECT N09 3 C08 C10 C20 CONECT C10 4 N09 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 C19 H121 CONECT N13 3 C12 S14 H131 CONECT S14 4 N13 C15 O17 O18 CONECT C15 4 S14 C16 H151 H152 CONECT C16 4 C15 H162 H161 H1 CONECT O17 1 S14 CONECT O18 1 S14 CONECT C19 4 C12 C20 H192 H191 CONECT C20 4 N09 C19 H202 H201 CONECT O21 1 C08 CONECT C22 3 CL2 C05 C24 CONECT C24 3 C02 C22 H241 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H072 1 C07 CONECT H071 1 C07 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H131 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H1 1 C16 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H241 1 C24 END HET 21M 44 HETNAM 21M N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethane HETNAM 2 21M sulfonamide FORMUL 21M C15 H20 Cl2 N2 O4 S1 RESIDUE 21N 45 CONECT C1 4 N1 C2 O5 H1 CONECT F1 1 C15 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT F2 1 C15 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT F3 1 C15 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 F1 F2 F3 C12 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 21N 45 HETSYN 21N 4-trifluoromethylbenzaldehyde-4-(beta-D-glucopyranosyl) HETSYN 2 21N -thiosemicarbazone HETNAM 21N N-{[(2E)-2-{[4-(trifluoromethyl)phenyl]methylidene}hydr HETNAM 2 21N azino]carbonothioyl}-beta-D-glucopyranosylamine FORMUL 21N C15 H18 F3 N3 O5 S1 RESIDUE 21O 42 CONECT O43 1 C41 CONECT C41 3 O43 O42 CAW CONECT O42 2 C41 H42 CONECT CAW 4 C41 CAR CAX HAW CONECT CAR 3 CAW OAE OAB CONECT OAE 2 CAR HAE CONECT OAB 1 CAR CONECT CAX 4 CAW CAV CAP HAX CONECT CAV 3 CAX CAJ CAK CONECT CAJ 3 CAV CAH HAJ CONECT CAH 3 CAJ CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAK HAI CONECT CAK 3 CAV CAI HAK CONECT CAP 4 CAX CAS HAP1 HAP2 CONECT CAS 3 CAP OAC CAU CONECT OAC 1 CAS CONECT CAU 3 CAS CAO CAN CONECT CAO 3 CAU CAM HAO CONECT CAM 3 CAO CAT HAM CONECT CAT 3 CAM C36 CAL CONECT C36 4 CAT F39 F38 F37 CONECT F39 1 C36 CONECT F38 1 C36 CONECT F37 1 C36 CONECT CAL 3 CAT CAN HAL CONECT CAN 3 CAU CAL HAN CONECT H42 1 O42 CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAE 1 OAE CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAL 1 CAL END HET 21O 42 HETNAM 21O {(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propy HETNAM 2 21O l}propanedioic acid FORMUL 21O C19 H15 F3 O5 RESIDUE 21P 53 CONECT C11 3 C12 C10 H11 CONECT C14 4 C15 O3 H14 H14A CONECT C9 3 C8 C10 H9 CONECT C13 4 C10 C16 O4 O3 CONECT C8 3 C9 SI1 C7 CONECT C5 4 SI2 H5 H5A H5B CONECT C1 4 SI1 H1 H1A H1B CONECT C12 3 C11 C7 H12 CONECT C19 3 C18 C20 C22 CONECT C3 4 SI1 SI2 H3 H3A CONECT C6 4 SI2 H6 H6A H6B CONECT C18 3 C19 C17 H18 CONECT C21 3 C20 C16 H21 CONECT C20 3 C19 C21 H20 CONECT C10 3 C11 C9 C13 CONECT C16 3 C13 C21 C17 CONECT C17 3 C18 C16 H17 CONECT O2 1 C22 CONECT C22 3 C19 O2 O1 CONECT O1 2 C22 HO1 CONECT O4 2 C13 C15 CONECT C15 4 C14 O4 H15 H15A CONECT O3 2 C14 C13 CONECT SI1 4 C8 C1 C3 C2 CONECT C2 4 SI1 H2 H2A H2B CONECT C7 3 C8 C12 SI2 CONECT SI2 4 C5 C3 C6 C7 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H17 1 C17 CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 END HET 21P 53 HETNAM 21P 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisil HETNAM 2 21P ol-5-yl)-1,3-dioxolan-2-yl]benzoic acid FORMUL 21P C21 H26 O4 Si2 RESIDUE 21Q 56 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 3 C2 C7 C4 CONECT N6 3 C7 C5 H6 CONECT C7 3 C3 N6 C8 CONECT C8 3 C7 N10 O9 CONECT C11 3 C12 C16 N10 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 S18 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C11 C15 O17 CONECT O17 2 C16 H10 CONECT C22 4 C23 N21 H11 H12 CONECT C24 4 C25 N21 H13 H14 CONECT C27 3 O28 C4 C29 CONECT O28 1 C27 CONECT C4 3 C3 C27 C5 CONECT C5 3 N6 C4 C26 CONECT C26 4 C5 H15 H16 H17 CONECT C29 4 C27 H18 H19 H20 CONECT C23 4 C22 H21 H22 H23 CONECT C25 4 C24 H24 H25 H26 CONECT N10 3 C8 C11 H27 CONECT N21 3 C22 C24 S18 CONECT O9 1 C8 CONECT O19 1 S18 CONECT O20 1 S18 CONECT S18 4 C13 N21 O19 O20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N6 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 O17 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 N10 END HET 21Q 56 HETNAM 21Q 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-eth HETNAM 2 21Q yl-5-methyl-1H-pyrrole-2-carboxamide FORMUL 21Q C20 H27 N3 O5 S1 RESIDUE 21R 51 CONECT C13 3 C15 C12 CL1 CONECT C15 3 C13 C17 CL2 CONECT C17 3 C15 C18 H171 CONECT C20 4 C19 H201 H202 H203 CONECT C22 4 N07 C23 H221 H222 CONECT C24 4 S02 C25 H241 H242 CONECT O01 1 S02 CONECT S02 4 C24 O01 N03 O26 CONECT N03 3 S02 C04 H031 CONECT C04 4 N03 C05 C23 H041 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 N07 H061 H062 CONECT N07 3 C22 C06 C08 CONECT C08 3 N07 C09 O21 CONECT C09 4 C08 N10 H091 H092 CONECT N10 3 C09 C11 H101 CONECT C11 3 N10 C12 C18 CONECT C12 3 C13 C11 H121 CONECT CL1 1 C13 CONECT CL2 1 C15 CONECT C18 3 C17 C11 C19 CONECT C19 4 C20 C18 H191 H192 CONECT O21 1 C08 CONECT C23 4 C22 C04 H231 H232 CONECT C25 4 C24 H251 H253 H2 CONECT O26 1 S02 CONECT H171 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H031 1 N03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 N10 CONECT H121 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H253 1 C25 CONECT H2 1 C25 END HET 21R 51 HETNAM 21R N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4- HETNAM 2 21R yl}ethanesulfonamide FORMUL 21R C17 H25 Cl2 N3 O3 S1 RESIDUE 21S 46 CONECT C10 4 C17 C09 N11 H101 CONECT C13 4 S12 C14 H131 H132 CONECT C17 4 C10 C18 H171 H172 CONECT C20 3 C24 C03 N21 CONECT C24 3 C20 N23 C25 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C27 CONECT C03 3 C20 C02 N04 CONECT N04 3 C03 C05 H041 CONECT C05 4 N04 C06 H051 H052 CONECT C06 3 C05 N07 O19 CONECT N07 3 C06 C08 C18 CONECT C08 4 N07 C09 H081 H082 CONECT C09 4 C10 C08 H091 H092 CONECT N11 3 C10 S12 H111 CONECT S12 4 C13 N11 O15 O16 CONECT C14 4 C13 H141 H142 H1 CONECT O15 1 S12 CONECT O16 1 S12 CONECT C18 4 C17 N07 H181 H182 CONECT O19 1 C06 CONECT N21 2 C20 S22 CONECT S22 2 N21 N23 CONECT N23 2 C24 S22 CONECT C25 3 C24 CL2 C27 CONECT CL2 1 C25 CONECT C27 3 C02 C25 H271 CONECT H101 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H041 1 N04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H111 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H1 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H271 1 C27 END HET 21S 46 HETNAM 21S N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl HETNAM 2 21S ]piperidin-4-yl}ethanesulfonamide FORMUL 21S C15 H19 Cl2 N5 O3 S2 RESIDUE 21T 62 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H4 H5 H6 CONECT C7 3 C6 N1 H7 CONECT C8 3 C9 C13 N2 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H10 CONECT C13 3 C8 C12 H11 CONECT C14 3 C11 O1 O2 CONECT C15 3 C6 O3 N3 CONECT C16 4 C24 N3 C17 H12 CONECT C19 4 C20 C18 C25 H13 CONECT C20 4 C19 C21 H14 H15 CONECT C21 4 C20 C22 C23 H16 CONECT C22 4 C21 C17 H17 H18 CONECT C24 4 C16 C23 C25 H19 CONECT C4 4 C2 H20 H21 H22 CONECT C5 3 C2 C6 N2 CONECT C6 3 C7 C15 C5 CONECT N1 2 C7 N2 CONECT N2 3 C8 C5 N1 CONECT O1 1 C14 CONECT O2 2 C14 H23 CONECT O3 1 C15 CONECT N3 3 C15 C16 H24 CONECT C17 4 C16 C22 C18 H25 CONECT C18 4 C19 C17 H26 H27 CONECT C23 4 C21 C24 H28 H29 CONECT C25 4 C19 C24 H30 H31 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C16 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C24 CONECT H20 1 C4 CONECT H21 1 C4 CONECT H22 1 C4 CONECT H23 1 O2 CONECT H24 1 N3 CONECT H25 1 C17 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C25 CONECT H31 1 C25 END HET 21T 62 HETNAM 21T 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]b HETNAM 2 21T enzoic acid FORMUL 21T C25 H31 N3 O3 RESIDUE 21U 50 CONECT N2 3 C15 HN2 HN2A CONECT C15 4 N2 C16 C14 H15 CONECT C16 4 C15 C12 H16 H16A CONECT C12 4 C16 C13 C18 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C18 4 C12 H18 H18A H18B CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL21 CONECT C30 3 C25 C29 H30 CONECT CL21 1 C29 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 21U 50 HETNAM 21U D-leucyl-N-(3-chlorobenzyl)-L-prolinamide FORMUL 21U C18 H26 Cl1 N3 O2 RESIDUE 21V 57 CONECT OE2 2 CD H1 CONECT CD 3 OE2 OE1 CG CONECT OE1 1 CD CONECT CG 4 CD CB H2 H3 CONECT CB 4 CG CA H4 H5 CONECT CA 4 CB CT N H6 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT H7 CONECT N 3 CA C H8 CONECT C 3 N O C11 CONECT O 1 C CONECT C11 3 C C12 C16 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C16 3 C11 C15 H11 CONECT C15 3 C16 C14 H12 CONECT C14 3 C13 C15 C10 CONECT C10 4 C14 C9 H13 H14 CONECT C9 4 C10 C6 H15 H16 CONECT C6 4 C9 C7 C5 H17 CONECT C7 4 C6 N8 H18 H19 CONECT N8 3 C7 C8A H26 CONECT C5 4 C6 C4A H20 H21 CONECT C4A 3 C5 C4 C8A CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT C8A 3 N8 C4A N1 CONECT N1 3 C8A C2 H22 CONECT C2 3 N1 N3 NA2 CONECT N3 2 C4 C2 CONECT NA2 3 C2 H24 H25 CONECT H1 1 OE2 CONECT H2 1 CG CONECT H3 1 CG CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 CA CONECT H7 1 O2 CONECT H8 1 N CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C16 CONECT H12 1 C15 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C6 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C5 CONECT H21 1 C5 CONECT H24 1 NA2 CONECT H25 1 NA2 CONECT H26 1 N8 CONECT H22 1 N1 END HET 21V 57 HETSYN 21V 5,10-dideazatetrahydrofolic acid HETNAM 21V N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido HETNAM 2 21V [2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid FORMUL 21V C21 H25 N5 O6 RESIDUE 21W 46 CONECT C2 3 C1 C3 H1 CONECT C4 3 C5 C3 H2 CONECT C1 3 C2 C6 H3 CONECT C5 3 C4 C6 H4 CONECT C13 3 C12 N14 H5 CONECT C12 3 C13 N11 H6 CONECT C20 3 C19 S21 H7 CONECT C23 3 C19 C22 C24 CONECT C19 3 C20 C23 C17 CONECT C3 3 C2 C4 C15 CONECT C6 3 C1 C5 C7 CONECT C22 3 C23 N28 S21 CONECT C10 3 C9 N14 N11 CONECT C27 3 N28 N26 H8 CONECT C24 3 C23 N26 O25 CONECT C17 3 C19 N16 O18 CONECT C15 4 C3 N16 H9 H10 CONECT C7 4 C6 N8 H11 H12 CONECT C9 4 C10 N8 H13 H14 CONECT N14 3 C13 C10 H15 CONECT N28 2 C22 C27 CONECT N11 2 C12 C10 CONECT N26 3 C27 C24 H17 CONECT N16 3 C17 C15 H18 CONECT N8 3 C7 C9 H19 CONECT O25 1 C24 CONECT O18 1 C17 CONECT S21 2 C20 C22 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C1 CONECT H4 1 C5 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C20 CONECT H8 1 C27 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 N14 CONECT H17 1 N26 CONECT H18 1 N16 CONECT H19 1 N8 END HET 21W 46 HETNAM 21W N-(4-{[(1H-imidazol-2-ylmethyl)amino]methyl}benzyl)-4-o HETNAM 2 21W xo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide FORMUL 21W C19 H18 N6 O2 S1 RESIDUE 21X 36 CONECT C1 3 C2 C6 H1 CONECT C5 3 C4 C6 H2 CONECT C2 3 C1 C3 H3 CONECT C4 3 C5 C3 H4 CONECT C14 3 C13 S15 H5 CONECT C17 3 C13 C16 C18 CONECT C13 3 C14 C17 C11 CONECT C6 3 C1 C5 C7 CONECT C3 3 C2 C4 C9 CONECT C16 3 C17 N22 S15 CONECT C21 3 N22 N20 H6 CONECT C18 3 C17 N20 O19 CONECT C11 3 C13 N10 O12 CONECT C7 4 C6 N8 H7 H8 CONECT C9 4 C3 N10 H9 H10 CONECT N22 2 C16 C21 CONECT N20 3 C21 C18 H11 CONECT N8 3 C7 H12 H13 CONECT N10 3 C11 C9 H15 CONECT O19 1 C18 CONECT O12 1 C11 CONECT S15 2 C14 C16 CONECT H1 1 C1 CONECT H2 1 C5 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C14 CONECT H6 1 C21 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 N20 CONECT H12 1 N8 CONECT H13 1 N8 CONECT H15 1 N10 END HET 21X 36 HETNAM 21X N-[4-(aminomethyl)benzyl]-4-oxo-3,4-dihydrothieno[2,3-d HETNAM 2 21X ]pyrimidine-5-carboxamide FORMUL 21X C15 H14 N4 O2 S1 RESIDUE 21Y 45 CONECT C17 4 C16 N18 H171 H172 CONECT C20 4 C21 C19 H201 H202 CONECT C21 4 C20 H213 H212 H1 CONECT C24 4 N15 C23 H241 H242 CONECT O01 1 C02 CONECT C02 3 O01 C03 N15 CONECT C03 4 C02 N04 H031 H032 CONECT N04 3 C03 C05 H041 CONECT C05 3 N04 C06 C12 CONECT C06 3 C05 C07 H061 CONECT C07 3 C06 CL1 C09 CONECT CL1 1 C07 CONECT C09 3 C07 CL2 C11 CONECT CL2 1 C09 CONECT C11 3 C09 C12 H111 CONECT C12 3 C05 C11 O13 CONECT O13 2 C12 C14 CONECT C14 4 O13 H143 H141 H142 CONECT N15 3 C24 C02 C16 CONECT C16 4 C17 N15 H162 H161 CONECT N18 3 C17 C19 C23 CONECT C19 3 C20 N18 O22 CONECT O22 1 C19 CONECT C23 4 C24 N18 H232 H231 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H213 1 C21 CONECT H212 1 C21 CONECT H1 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 N04 CONECT H061 1 C06 CONECT H111 1 C11 CONECT H143 1 C14 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H232 1 C23 CONECT H231 1 C23 END HET 21Y 45 HETNAM 21Y 1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piper HETNAM 2 21Y azin-1-yl)propan-1-one FORMUL 21Y C16 H21 Cl2 N3 O3 RESIDUE 21Z 39 CONECT N01 2 C06 C07 CONECT N02 3 C07 C09 HN02 CONECT N03 3 C06 HN03 HN0A CONECT N04 3 S25 HN04 HN0B CONECT C05 3 C06 C08 S24 CONECT C06 3 N01 N03 C05 CONECT C07 3 N01 N02 S24 CONECT C08 3 C05 C10 O21 CONECT C09 3 N02 C11 C15 CONECT C10 3 C08 C16 C20 CONECT C11 3 C09 C12 H11 CONECT C12 3 C11 C13 S25 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C09 C14 H15 CONECT C16 3 C10 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C10 C19 H20 CONECT O21 1 C08 CONECT O22 1 S25 CONECT O23 1 S25 CONECT S24 2 C05 C07 CONECT S25 4 N04 C12 O22 O23 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HN04 1 N04 CONECT HN0B 1 N04 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET 21Z 39 HETNAM 21Z 3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesul HETNAM 2 21Z fonamide FORMUL 21Z C16 H14 N4 O3 S2 RESIDUE 220 39 CONECT O1 1 C1 CONECT C1 3 O1 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C15 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O2 H13 CONECT O2 1 C13 CONECT C14 3 C10 O3 H14 CONECT O3 1 C14 CONECT C15 3 C6 O4 H15 CONECT O4 1 C15 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 220 39 HETNAM 220 UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE FORMUL 220 C15 H20 O4 RESIDUE 221 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT C7 4 C2 F18 F19 F20 CONECT C8 4 C6 F21 F22 F23 CONECT N9 3 C4 C10 HN9 CONECT C10 4 N9 C11 S14 H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 3 C11 N13 O15 CONECT N13 3 C12 H131 H132 CONECT S14 2 C10 HS CONECT O15 1 C12 CONECT C16 2 C11 N17 CONECT N17 1 C16 CONECT F18 1 C7 CONECT F19 1 C7 CONECT F20 1 C7 CONECT F21 1 C8 CONECT F22 1 C8 CONECT F23 1 C8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H131 1 N13 CONECT H132 1 N13 CONECT HS 1 S14 CONECT H10 1 C10 END HET 221 32 HETNAM 221 (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYA HETNAM 2 221 NO-3-THIOXOPROPANAMIDE FORMUL 221 C12 H9 F6 N3 O1 S1 RESIDUE 222 56 CONECT C13 3 C14 N11 O18 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N11 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C14 3 C13 C15 H14 CONECT N11 3 C13 C2 N17 CONECT CL1 1 C3 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 N21 CONECT N17 2 N11 C16 CONECT O18 1 C13 CONECT N21 3 C16 C22 C23 CONECT C22 4 N21 C24 H221 H222 CONECT C23 3 N21 C33 C37 CONECT C33 3 C23 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 F42 CONECT C36 3 C35 C37 H36 CONECT C37 3 C23 C36 CL2 CONECT CL2 1 C37 CONECT F42 1 C35 CONECT C24 4 C22 C27 H241 H242 CONECT C27 4 C24 N30 H271 H272 CONECT N30 3 C27 C43 C46 CONECT C43 3 N30 C44 O55 CONECT C44 3 C43 C45 C47 CONECT C45 3 C44 C46 C50 CONECT C46 3 N30 C45 O56 CONECT C47 3 C44 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C45 C49 H50 CONECT O55 1 C43 CONECT O56 1 C46 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 END HET 222 56 HETNAM 222 2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2-CHLOROPHENYL)-6-OX HETNAM 2 222 O-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-ISOINDOLE- HETNAM 3 222 1,3(2H)-DIONE FORMUL 222 C27 H19 Cl2 F1 N4 O3 RESIDUE 223 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT C4 3 C5 N3 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT C8 3 C9 N7 H8 CONECT N6 3 C6 HN61 HN62 CONECT N3 2 C2 C4 CONECT C9 3 C4 C8 C10 CONECT N7 3 C5 C8 HN7 CONECT C10 4 C9 N1' H101 H102 CONECT N1' 3 C10 C6' C2' CONECT C6' 4 N1' C4' H6'1 H6'2 CONECT C4' 4 C6' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET 223 36 HETSYN 223 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-A HETNAM 223 (3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)MET HETNAM 2 223 HYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL FORMUL 223 C12 H17 N5 O2 RESIDUE 224 37 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 C3 C4 CONECT C2 3 C1 N2 H2 CONECT N2 2 C2 C3 CONECT C3 3 N1 N2 H3 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 O1 O2 C8 CONECT O1 2 C5 C7 CONECT O2 2 C5 C6 CONECT C6 4 O2 C7 H61 H62 CONECT C7 4 O1 C6 H71 H72 CONECT C8 4 C5 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C14 H11 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C15 H13 CONECT C14 3 C11 C15 H14 CONECT C15 3 C13 C14 CL CONECT CL 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 224 37 HETSYN 224 2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL)METHYL HETSYN 2 224 ]-1,3-DIOXOLANE HETNAM 224 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHY HETNAM 2 224 L)-1H-IMIDAZOLE FORMUL 224 C15 H17 Cl1 N2 O2 RESIDUE 225 44 CONECT C15 4 C14 H151 H152 H153 CONECT C14 4 C15 O2 H141 H142 CONECT O2 2 C14 C13 CONECT C13 3 O2 O1 C2 CONECT O1 1 C13 CONECT C2 3 C13 C1 C3 CONECT C1 3 C2 C12 N1 CONECT C12 4 C1 H121 H122 H123 CONECT N1 3 C1 C5 H18 CONECT C5 3 N1 C18 C4 CONECT C18 4 C5 H181 H182 H183 CONECT C4 3 C5 C16 C3 CONECT C16 3 C4 O3 O4 CONECT O3 1 C16 CONECT O4 2 C16 C17 CONECT C17 4 O4 H171 H172 H173 CONECT C3 4 C2 C4 C6 H19 CONECT C6 3 C3 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C6 C10 CL2 CONECT CL2 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H18 1 N1 CONECT H19 1 C3 END HET 225 44 HETSYN 225 ethyl methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1 HETSYN 2 225 ,4-dihydropyridine-3,5-dicarboxylate HETNAM 225 FELODIPINE FORMUL 225 C18 H19 Cl2 N1 O4 RESIDUE 226 23 CONECT OAB 2 CAM HOAB CONECT CAM 3 OAB CAN CAJ CONECT CAN 3 CAM CAH CAO CONECT CAH 3 CAN CAI HAH CONECT CAI 3 CAH OAC CAF CONECT OAC 2 CAI HOAC CONECT CAF 3 CAI CAK HAF CONECT CAK 3 CAF OAE CAO CONECT OAE 2 CAK HOAE CONECT CAO 3 CAN CAK CAL CONECT CAL 3 CAO OAA CAG CONECT OAA 2 CAL HOAA CONECT CAG 3 CAL CAJ HAG CONECT CAJ 3 CAM CAG OAD CONECT OAD 2 CAJ HOAD CONECT HOAB 1 OAB CONECT HAH 1 CAH CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HOAE 1 OAE CONECT HOAA 1 OAA CONECT HAG 1 CAG CONECT HOAD 1 OAD END HET 226 23 HETNAM 226 naphthalene-1,2,4,5,7-pentol FORMUL 226 C10 H8 O5 RESIDUE 227 63 CONECT C34 4 N33 H341 H342 H343 CONECT C32 4 C30 N33 H321 H322 CONECT C4 3 C9 C1 H4 CONECT C7 3 C13 C3 H7 CONECT C9 3 C4 C13 O14 CONECT C13 3 C7 C9 O17 CONECT C20 3 C16 C15 C24 CONECT C21 4 O17 H211 H212 H213 CONECT N5 3 C10 C11 C2 CONECT C18 4 O14 H181 H182 H183 CONECT C16 4 C20 C11 H161 H162 CONECT O17 2 C13 C21 CONECT C19 3 S22 C23 C15 CONECT O26 1 S22 CONECT S22 4 C19 O26 O27 N25 CONECT O27 1 S22 CONECT N25 3 S22 C30 C29 CONECT C30 4 C32 N25 H301 H302 CONECT N33 3 C34 C32 C31 CONECT C31 4 N33 C29 H311 H312 CONECT C29 4 N25 C31 H291 H292 CONECT C23 3 C19 C28 H23 CONECT C28 3 C23 C24 H28 CONECT C15 3 C20 C19 C10 CONECT C10 4 N5 C15 H101 H102 CONECT C24 3 C20 C28 H24 CONECT C11 4 N5 C16 H111 H112 CONECT C2 3 N5 C1 N6 CONECT C1 3 C4 C2 C3 CONECT N6 2 C2 C12 CONECT C12 3 N6 N8 H12 CONECT N8 2 C12 C3 CONECT C3 3 C7 C1 N8 CONECT O14 2 C9 C18 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H24 1 C24 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 END HET 227 63 HETNAM 227 6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3 HETNAM 2 227 ,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE FORMUL 227 C24 H29 N5 O4 S1 RESIDUE 228 55 CONECT C28 3 C27 C23 H28 CONECT C27 3 C28 O31 C26 CONECT O31 2 C27 C30 CONECT C30 4 O31 O29 H301 H302 CONECT O29 2 C30 C26 CONECT C26 3 C27 O29 C25 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 C22 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 N20 H211 H212 CONECT N20 3 C21 C18 HN20 CONECT C18 3 N20 O19 C17 CONECT O19 1 C18 CONECT C17 4 C18 C16 N13 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 N13 H141 H142 CONECT N13 3 C17 C14 C1 CONECT C1 3 N13 N1 C6 CONECT N1 2 C1 C3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C12 N4 CONECT C12 4 C5 H121 H122 H123 CONECT N4 2 C5 C3 CONECT C3 3 N1 N4 N7 CONECT N7 3 C3 C8 C11 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 NFE H9 CONECT NFE 2 C9 C11 CONECT C11 3 N7 NFE H11 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN20 1 N20 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 END HET 228 55 HETNAM 228 N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-Y HETNAM 2 228 L)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE FORMUL 228 C22 H24 N6 O3 RESIDUE 229 35 CONECT O4 2 C11 HO4 CONECT C11 4 O4 C6 H111 H112 CONECT C6 4 C11 O3 C8 H6 CONECT O3 2 C6 HO3 CONECT C8 4 C6 C3 N2 H8 CONECT C3 4 C8 O2 H31 H32 CONECT O2 2 C3 HO2 CONECT N2 3 C8 C10 HN2 CONECT C10 4 N2 C4 H101 H102 CONECT C4 3 C10 C1 C9 CONECT C1 3 C4 N4 C2 CONECT N4 2 C1 C7 CONECT C7 3 N4 N3 H7 CONECT N3 3 C7 C5 HN3 CONECT C9 3 C4 N1 H9 CONECT N1 3 C9 C2 HN1 CONECT C2 3 C1 N1 C5 CONECT C5 3 N3 C2 O1 CONECT O1 1 C5 CONECT HO4 1 O4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H8 1 C8 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT HN1 1 N1 END HET 229 35 HETNAM 229 7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL]AMIN HETNAM 2 229 O}METHYL)-3,5-DIHYDRO-4H-PYRROLO[3,2-D]PYRIMIDIN-4-ONE FORMUL 229 C11 H16 N4 O4 RESIDUE 22A 31 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 H14 CONECT C8 3 N7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT N1' 3 C10 C2' HN1' CONECT C10 4 C9 N1' H10 H10A CONECT C2' 4 N1' C3' C4' H2' CONECT C3' 4 C2' O6' H3' H3'A CONECT C4' 4 C2' O5' H4' H4'A CONECT O5' 2 C4' HO5' CONECT O6' 2 C3' HO6' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT HO5' 1 O5' CONECT HO6' 1 O6' CONECT H14 1 N7 END HET 22A 31 HETNAM 22A 7-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}methyl)-3,5 HETNAM 2 22A -dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one FORMUL 22A C10 H14 N4 O3 RESIDUE 22B 130 CONECT C1 4 C2 C16 C17 O26 CONECT C2 4 C1 C3 C21 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C18 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C45 H15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C2 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 O27 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT O26 2 C1 H26 CONECT O27 2 C23 H27 CONECT C38 3 C39 C27 H38 CONECT C39 3 C38 C40 C26 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 C50 CONECT C44 3 C43 C45 H44 CONECT C45 3 C15 C44 H45 CONECT C50 4 C43 H501 H502 H503 CONECT C26 4 C39 H261 H262 H263 CONECT C27 3 C38 C28 H1 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 4 C32 C34 C47 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 C46 O1 CONECT C37 4 C36 H371 H372 H373 CONECT C46 4 C36 H461 H462 H463 CONECT O1 2 C36 HO1 CONECT C47 4 C33 C48 C49 O2 CONECT C48 4 C47 H481 H482 H483 CONECT C49 4 C47 H491 H492 H493 CONECT O2 2 C47 HO2 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H27 1 O27 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H26 1 O26 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H38 1 C38 CONECT H1 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HO1 1 O1 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT HO2 1 O2 END HET 22B 130 HETNAM 22B BACTERIORUBERIN FORMUL 22B C50 H76 O4 RESIDUE 22C 40 CONECT C10 4 O09 C11 H1 H2 CONECT N12 3 C13 C21 C11 CONECT C13 4 N12 C14 H3 H4 CONECT C17 4 C16 C18 H5 H6 CONECT C20 4 C21 N15 H7 H8 CONECT C21 4 N12 C20 H9 H10 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C08 CONECT C03 3 C02 C04 H11 CONECT C04 3 C03 CL2 C06 CONECT CL2 1 C04 CONECT C06 3 C04 C07 H12 CONECT C07 3 C06 C08 H13 CONECT C08 3 C02 C07 O09 CONECT O09 2 C10 C08 CONECT C11 3 C10 N12 O22 CONECT C14 4 C13 N15 H14 H15 CONECT N15 3 C20 C14 C16 CONECT C16 3 C17 N15 O19 CONECT C18 4 C17 H16 H17 H18 CONECT O19 1 C16 CONECT O22 1 C11 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C03 CONECT H12 1 C06 CONECT H13 1 C07 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 END HET 22C 40 HETNAM 22C 1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan HETNAM 2 22C -1-one FORMUL 22C C15 H18 Cl2 N2 O3 RESIDUE 22E 47 CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAB 4 CAV HAB HABA HABB CONECT OAC 1 CAR CONECT OAD 1 CAW CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAI HAF CONECT CAG 3 CAE CAJ HAG CONECT CAH 3 CAL NAO HAH CONECT CAI 3 CAF CAT HAI CONECT CAJ 3 CAG CAT HAJ CONECT CAK 3 CAM CAS HAK CONECT CAL 3 CAH CAY HAL CONECT CAM 3 CAK CAX HAM CONECT CAN 3 CAS CAZ HAN CONECT NAO 3 CAH CAW HNAO CONECT NAP 2 CAX CBA CONECT OAQ 2 CAR CAS CONECT CAR 3 OAC OAQ CAT CONECT CAS 3 CAK CAN OAQ CONECT CAT 3 CAI CAJ CAR CONECT CAU 3 CAA CAY CBA CONECT CAV 3 CAB CBB CBC CONECT CAW 3 OAD NAO CBB CONECT CAX 3 CAM NAP CAZ CONECT CAY 3 CAL CAU CBB CONECT CAZ 3 CAN CAX CBC CONECT CBA 3 NAP CAU CBC CONECT CBB 4 CAV CAW CAY HBB CONECT CBC 3 CAV CAZ CBA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HNAO 1 NAO CONECT HBB 1 CBB END HET 22E 47 HETNAM 22E 5,11-dimethyl-1-oxo-2,6-dihydro-1h-pyrido[4,3-b]carbazo HETNAM 2 22E l-9-yl benzoate FORMUL 22E C24 H18 N2 O3 RESIDUE 22F 23 CONECT F15 1 C12 CONECT C12 3 F15 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C7 CONECT C7 3 C9 O8 C1 CONECT O8 1 C7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 N4 H5 CONECT N4 2 C5 C3 CONECT C3 3 N4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 END HET 22F 23 HETSYN 22F 4-(4-fluorobenzoyl)pyridine HETNAM 22F (4-fluorophenyl)(pyridin-4-yl)methanone FORMUL 22F C12 H8 F1 N1 O1 RESIDUE 22G 45 CONECT CD1 3 CE1 CG H1 CONECT CE1 3 CD1 CZ H2 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ H3 CONECT CE2 3 CZ CD2 H4 CONECT CD2 3 CE2 CG H5 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA H6 H7 CONECT CA 4 CB C1 NAA H8 CONECT C1 3 CA O O1 CONECT O 1 C1 CONECT NAA 3 CA CAN H10 CONECT CAN 4 NAA CAU H12 H13 CONECT CAU 4 CAN N CAO H14 CONECT N 3 CAU H15 H16 CONECT CAO 4 CAU CAS H18 H19 CONECT CAS 3 CAO CAH CAI CONECT CAH 3 CAS CAF H20 CONECT CAF 3 CAH CAE H21 CONECT CAE 3 CAF CAG H22 CONECT CAG 3 CAE CAI H23 CONECT CAI 3 CAS CAG H24 CONECT H1 1 CD1 CONECT H2 1 CE1 CONECT H3 1 OH CONECT H4 1 CE2 CONECT H5 1 CD2 CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CA CONECT O1 2 C1 H9 CONECT H10 1 NAA CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAU CONECT H15 1 N CONECT H16 1 N CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 CAH CONECT H21 1 CAF CONECT H22 1 CAE CONECT H23 1 CAG CONECT H24 1 CAI CONECT H9 1 O1 END HET 22G 45 HETNAM 22G N-[(2S)-2-amino-3-phenylpropyl]-L-tyrosine FORMUL 22G C18 H22 N2 O3 RESIDUE 22H 46 CONECT CAA 4 CAQ H1 H2 H3 CONECT CAB 4 CAS H4 H5 H6 CONECT CAL 4 CAU OAF H7 H21 CONECT CAM 4 CAT OAO H8 H9 CONECT CAQ 3 CAA NAN OAC CONECT CAR 3 CAS OAD OAG CONECT CAS 4 CAB CAR OAP H10 CONECT CAT 4 CAM CAV OAH H11 CONECT CAU 4 CAL CAW NAN H12 CONECT CAV 4 CAT CAW OAI H13 CONECT CAW 4 CAU CAV OAP H14 CONECT NAN 3 CAQ CAU H15 CONECT OAC 1 CAQ CONECT OAD 1 CAR CONECT OAE 2 PAX H16 CONECT OAF 2 CAL H22 CONECT OAG 2 CAR H17 CONECT OAH 2 CAT H18 CONECT OAI 2 CAV H19 CONECT OAJ 2 PAX H20 CONECT OAK 1 PAX CONECT OAO 2 CAM PAX CONECT OAP 2 CAS CAW CONECT PAX 4 OAE OAJ OAK OAO CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAL CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAS CONECT H11 1 CAT CONECT H12 1 CAU CONECT H13 1 CAV CONECT H14 1 CAW CONECT H15 1 NAN CONECT H16 1 OAE CONECT H17 1 OAG CONECT H18 1 OAH CONECT H19 1 OAI CONECT H20 1 OAJ CONECT H21 1 CAL CONECT H22 1 OAF END HET 22H 46 HETNAM 22H 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-p HETNAM 2 22H hosphono-D-glucitol FORMUL 22H C11 H22 N1 O11 P1 RESIDUE 22J 26 CONECT OA1 1 CA1 CONECT CA1 3 OA1 OA2 CA2 CONECT OA2 2 CA1 H1 CONECT CA2 3 CA1 OA3 CA3 CONECT OA3 1 CA2 CONECT CA3 3 CA2 CA4 H3 CONECT CA4 3 CA3 CA5 H5 CONECT CA5 4 CA4 FA5 CA6 H6 CONECT FA5 1 CA5 CONECT CA6 3 CA5 OA4 CB1 CONECT OA4 1 CA6 CONECT CB1 3 CA6 CB6 CB2 CONECT CB6 3 CB1 CB3 H7 CONECT CB3 3 CB6 CB4 H8 CONECT CB4 3 CB3 CB5 H9 CONECT CB5 3 CB4 CB2 H10 CONECT CB2 3 CB1 CB5 FB2 CONECT FB2 1 CB2 CONECT H1 1 OA2 CONECT H3 1 CA3 CONECT H5 1 CA4 CONECT H6 1 CA5 CONECT H7 1 CB6 CONECT H8 1 CB3 CONECT H9 1 CB4 CONECT H10 1 CB5 END HET 22J 26 HETNAM 22J (3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoi HETNAM 2 22J c acid FORMUL 22J C12 H8 F2 O4 RESIDUE 22K 44 CONECT C01 3 C02 C05 C12 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C18 CONECT C08 3 C07 C09 BR10 CONECT C09 3 N03 C08 N11 CONECT BR10 1 C08 CONECT N11 3 C09 HN11 HN1A CONECT C12 3 C01 C13 C16 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 N15 CONECT N15 3 N14 C16 C17 CONECT C16 3 C12 N15 H16 CONECT C17 4 N15 H17 H17A H17B CONECT C18 4 C07 C19 C23 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 N24 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C18 C22 H23 H23A CONECT N24 3 C20 HN24 HN2A CONECT H05 1 C05 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN24 1 N24 CONECT HN2A 1 N24 END HET 22K 44 HETNAM 22K 5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-py HETNAM 2 22K razol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine FORMUL 22K C16 H20 Br1 N7 RESIDUE 22L 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 3 C8 C11 C4 CONECT C8 3 C7 S9 H4 CONECT C10 3 C11 S9 N16 CONECT C11 3 C7 C10 C12 CONECT C12 3 C11 O13 N14 CONECT C15 3 N14 N16 H5 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C1 C5 H7 CONECT S9 2 C8 C10 CONECT O13 1 C12 CONECT N14 3 C12 C15 H8 CONECT N16 2 C10 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C8 CONECT H5 1 C15 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 N14 END HET 22L 24 HETNAM 22L 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one FORMUL 22L C12 H8 N2 O1 S1 RESIDUE 22M 34 CONECT C1 3 C2 C9 H1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 N4 N5 CONECT N4 2 C3 HN4 CONECT N5 3 C3 HN51 HN52 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 C8 N19 CONECT C8 3 C7 C9 C10 CONECT C9 3 C1 C8 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 N19 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 4 C17 H181 H182 H183 CONECT N19 3 C7 C11 HN19 CONECT H1 1 C1 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN19 1 N19 END HET 22M 34 HETNAM 22M 2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE FORMUL 22M C16 H15 N3 RESIDUE 22N 44 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H1 CONECT C2 3 C1 C3 C7 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 H6 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H7 H8 H9 CONECT C6 4 C5 C7 O7 H10 CONECT C7 3 C2 C6 H11 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 C81 H12 CONECT C9 4 C8 C91 H13 H14 CONECT C81 4 C8 C82 H15 H16 CONECT C82 4 C81 H17 H18 H19 CONECT C91 4 C9 H20 H21 H22 CONECT N4 3 C4 H23 H24 CONECT H1 1 O1B CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 N5 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C81 CONECT H16 1 C81 CONECT H17 1 C82 CONECT H18 1 C82 CONECT H19 1 C82 CONECT H20 1 C91 CONECT H21 1 C91 CONECT H22 1 C91 CONECT H23 1 N4 CONECT H24 1 N4 END HET 22N 44 HETSYN 22N stereomutated oseltamivir carboxylate HETNAM 22N (3R,4S,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cy HETNAM 2 22N clohex-1-ene-1-carboxylic acid FORMUL 22N C14 H24 N2 O4 RESIDUE 22O 42 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT BR1 1 C13 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 BR1 C12 C14 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 END HET 22O 42 HETSYN 22O 3-bromobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic HETSYN 2 22O arbazone HETNAM 22O N-({(2E)-2-[(3-bromophenyl)methylidene]hydrazino}carbon HETNAM 2 22O othioyl)-beta-D-glucopyranosylamine FORMUL 22O C14 H18 Br1 N3 O5 S1 RESIDUE 22P 30 CONECT O5 2 C20 HO5 CONECT O6 1 C29 CONECT N9 3 C21 HN9 HN9A CONECT C20 4 O5 C21 C22 C29 CONECT C21 4 N9 C20 H21 H21A CONECT C22 4 C20 C52 H22 H22A CONECT C23 3 C24 C28 C52 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 3 O6 C20 OXT CONECT C52 4 C22 C23 H52 H52A CONECT HO5 1 O5 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT OXT 2 C29 HXT CONECT H52 1 C52 CONECT H52A 1 C52 CONECT HXT 1 OXT END HET 22P 30 HETNAM 22P (2R)-2-(aminomethyl)-2-hydroxy-4-phenylbutanoic acid FORMUL 22P C11 H15 N1 O3 RESIDUE 22S 42 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT CL1 1 C10 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O6 H3 CONECT N3 2 N2 C8 CONECT O3 2 C6 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 O3 C5 H6 H6A CONECT O6 2 C3 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 CL1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 22S 42 HETSYN 22S 2-chlorobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemi HETSYN 2 22S carbazone HETNAM 22S N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbo HETNAM 2 22S nothioyl)-beta-D-glucopyranosylamine FORMUL 22S C14 H18 Cl1 N3 O5 S1 RESIDUE 22T 31 CONECT CL21 1 C14 CONECT C14 3 CL21 C13 C7 CONECT C13 3 C14 C10 H13 CONECT C10 3 C13 C11 C9 CONECT C11 3 C10 O13 N20 CONECT O13 1 C11 CONECT N20 3 C11 C12 H20 CONECT C12 3 N20 C15 H12 CONECT C9 3 C10 C8 C15 CONECT C8 3 C9 C7 H8 CONECT C7 3 C14 C8 O9 CONECT O9 2 C7 C5 CONECT C5 4 O9 C6 C4 H5 CONECT C6 4 C5 N1 H61C H62C CONECT C15 3 C12 C9 H15 CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 N1 H31C H32C CONECT N1 3 C6 C3 H1 CONECT H13 1 C13 CONECT H20 1 N20 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H1 1 N1 CONECT H31C 1 C3 CONECT H32C 1 C3 END HET 22T 31 HETNAM 22T 7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin- HETNAM 2 22T 1-one FORMUL 22T C13 H13 Cl1 N2 O2 RESIDUE 22U 51 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 C1 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT C1 4 C2 C16 H1 H1A CONECT C16 3 C1 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C21 3 C16 C20 H21 CONECT C18 3 C17 C19 H18 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 H19 CONECT N2 3 C3 C7 C4 CONECT C7 4 N2 C8 C6 H7 CONECT C8 3 C7 O2 N3 CONECT O2 1 C8 CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 N2 C5 H4 H4A CONECT N3 3 C8 C9 HN3 CONECT C9 4 N3 C10 H9 H9A CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 CL1 CONECT C11 3 C10 C12 H11 CONECT CL1 1 C12 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 END HET 22U 51 HETSYN 22U (2S)-1-[(2R)-2-amino-3-phenyl-propanoyl]-N-[(3-chloroph HETSYN 2 22U enyl)methyl]pyrrolidine-2-carboxamide HETNAM 22U D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide FORMUL 22U C21 H24 Cl1 N3 O2 RESIDUE 22X 81 CONECT C1 4 O1 C2 C8 C25 CONECT N1 3 C10 C11 HN1 CONECT O1 2 C1 HO1 CONECT CL1 1 C6 CONECT C2 3 C1 C3 C4 CONECT N2 3 C14 C28 HN2 CONECT O2 1 C22 CONECT C3 3 C2 C5 H3 CONECT N3 3 C13 C22 HN3 CONECT O3 1 C11 CONECT C4 3 C2 C6 H4 CONECT N4 3 C22 C26 C27 CONECT C5 3 C3 C7 H5 CONECT C6 3 CL1 C4 C7 CONECT C7 3 C5 C6 H7 CONECT C8 4 C1 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 N1 C9 H10 H10A CONECT C11 3 N1 O3 C12 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 N3 C14 C15 H13 CONECT C14 4 N2 C13 H14 H14A CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 C20 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C21 H19 H19A CONECT C20 4 C16 C21 H20 H20A CONECT C21 4 C19 C20 H21 H21A CONECT C22 3 O2 N3 N4 CONECT C23 4 C24 C27 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C1 C24 C26 H25 CONECT C26 4 N4 C25 H26 H26A CONECT C27 4 N4 C23 H27 H27A CONECT C28 4 N2 H28 H28A H28B CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET 22X 81 HETNAM 22X (3R)-3-[(1S)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydro HETNAM 2 22X xybutyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]et HETNAM 3 22X hyl}piperidine-1-carboxamide FORMUL 22X C28 H45 Cl1 N4 O3 RESIDUE 22Y 43 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C4 N10 H4 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT N10 3 C2 C11 H10 CONECT C11 3 N10 C12 N16 CONECT C12 3 C11 N13 N27 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H11 CONECT C15 3 C14 N16 C17 CONECT N16 2 C11 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C17 C21 CL1 CONECT CL1 1 C22 CONECT C24 3 C19 O25 O26 CONECT O25 2 C24 H15 CONECT O26 1 C24 CONECT N27 3 C12 H16 H17 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H11 1 C14 CONECT H12 1 C18 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 O25 CONECT H16 1 N27 CONECT H17 1 N27 END HET 22Y 43 HETNAM 22Y 3-(5-amino-6-{[(1R)-1-phenylethyl]amino}pyrazin-2-yl)-4 HETNAM 2 22Y -chlorobenzoic acid FORMUL 22Y C19 H17 Cl1 N4 O2 RESIDUE 22Z 52 CONECT N01 3 C08 C13 HN01 CONECT N02 3 C12 HN02 HN0A CONECT N03 2 C15 C16 CONECT N04 3 C10 C19 HN04 CONECT N05 3 C11 O26 O27 CONECT C06 3 C07 C11 H06 CONECT C07 3 C06 C08 C12 CONECT C08 3 N01 C07 C09 CONECT C09 3 C08 C10 H09 CONECT C10 3 N04 C09 C11 CONECT C11 3 N05 C06 C10 CONECT C12 3 N02 C07 O25 CONECT C13 4 N01 C14 H13 H13A CONECT C14 3 C13 C15 C18 CONECT C15 3 N03 C14 H15 CONECT C16 3 N03 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 4 N04 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT O25 1 C12 CONECT O26 1 N05 CONECT O27 1 N05 CONECT HN01 1 N01 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT HN04 1 N04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET 22Z 52 HETNAM 22Z 4-(hexylamino)-5-nitro-2-[(pyridin-3-ylmethyl)amino]ben HETNAM 2 22Z zamide FORMUL 22Z C19 H25 N5 O3 RESIDUE 230 56 CONECT N1 3 C4 C7 HN1 CONECT N3 3 C15 C1 C14 CONECT C4 3 N1 C5 C3 CONECT C5 3 C4 C6 F1 CONECT C6 3 C5 C1 H6 CONECT C7 3 N1 C21 O1 CONECT C8 3 C13 C9 CL1 CONECT C10 3 C9 C11 H10 CONECT C13 3 C8 C12 H13 CONECT C15 3 N3 C16 O2 CONECT C17 3 C16 C18 H17 CONECT C20 4 C21 C19 H201 H202 CONECT C21 4 C7 C20 N4 H21 CONECT C22 4 C19 N4 H221 H222 CONECT C24 4 O3 H241 H242 H243 CONECT C1 3 N3 C6 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT F1 1 C5 CONECT O1 1 C7 CONECT C9 3 C8 C10 H9 CONECT C11 3 C10 C12 N2 CONECT C12 3 C13 C11 H12 CONECT CL1 1 C8 CONECT N2 3 C11 C23 HN2 CONECT C14 3 N3 C18 H14 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C14 H18 CONECT O2 1 C15 CONECT C19 4 C20 C22 O3 H19 CONECT N4 3 C21 C22 C23 CONECT O3 2 C24 C19 CONECT C23 3 N2 N4 O4 CONECT O4 1 C23 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 END HET 230 56 HETSYN 230 PD-0348292 HETNAM 230 (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPY HETNAM 2 230 RIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1,2-DICARBO HETNAM 3 230 XAMIDE FORMUL 230 C24 H22 Cl1 F1 N4 O4 RESIDUE 232 113 CONECT C1 3 N2 C17 H1 CONECT N2 3 C1 C3 C19 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C6 C12 H5 CONECT C6 3 C5 C13 H6 CONECT N7 3 C13 C14 H7 CONECT C8 3 C9 C14 H8 CONECT C9 3 C8 C10 H9 CONECT C11 3 C15 C10 H11 CONECT C12 3 C4 C5 C17 CONECT C13 3 C6 N7 C16 CONECT C14 3 N7 C8 C15 CONECT C15 3 C11 C14 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C1 C12 C16 CONECT C19 4 N2 C20 H191 H192 CONECT C10 3 C9 C11 O10 CONECT O10 2 C10 C18 CONECT C18 4 O10 H181 H182 H183 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C26 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 C27 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 N21 C25 H261 H262 CONECT C27 4 C24 C28 H271 H272 CONECT C28 4 C27 CR' H281 H282 CONECT C1' 3 N2' CH' H1' CONECT N2' 3 C1' C3' CJ' CONECT C3' 3 N2' C4' H3' CONECT C4' 3 C3' CC' H4' CONECT C5' 3 C6' CC' H5' CONECT C6' 3 C5' CD' H6' CONECT N7' 3 CD' CE' H7' CONECT C8' 3 C9' CE' H8' CONECT C9' 3 C8' CA' H9' CONECT CB' 3 CF' CA' H11' CONECT CC' 3 C4' C5' CH' CONECT CD' 3 C6' N7' CG' CONECT CE' 3 N7' C8' CF' CONECT CF' 3 CB' CE' CG' CONECT CG' 3 CD' CF' CH' CONECT CH' 3 C1' CC' CG' CONECT CJ' 4 N2' CK' H193 H194 CONECT CA' 3 C9' CB' OA' CONECT OA' 2 CA' CI' CONECT CI' 4 OA' H184 H185 H186 CONECT CK' 4 CJ' NL' H203 H204 CONECT NL' 3 CK' CM' CQ' CONECT CM' 4 NL' CN' H223 H224 CONECT CN' 4 CM' CO' H233 H234 CONECT CO' 4 CN' CP' CR' H24' CONECT CP' 4 CO' CQ' H253 H254 CONECT CQ' 4 NL' CP' H263 H264 CONECT CR' 4 C28 CO' H273 H274 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 N7' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H11' 1 CB' CONECT H193 1 CJ' CONECT H194 1 CJ' CONECT H184 1 CI' CONECT H185 1 CI' CONECT H186 1 CI' CONECT H203 1 CK' CONECT H204 1 CK' CONECT H223 1 CM' CONECT H224 1 CM' CONECT H233 1 CN' CONECT H234 1 CN' CONECT H24' 1 CO' CONECT H253 1 CP' CONECT H254 1 CP' CONECT H263 1 CQ' CONECT H264 1 CQ' CONECT H273 1 CR' CONECT H274 1 CR' END HET 232 113 HETSYN 232 BIS INTERCALATOR D232 HETNAM 232 1,3-DI[[[10-METHOXY-7H-PYRIDO[4,3-C]CARBAZOL-2-IUMYL]-E HETNAM 2 232 THYL]-PIPERIDIN-4-YL]-PROPANE FORMUL 232 C49 H56 N6 O2 2+ RESIDUE 233 50 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H9 H10 CONECT O2 2 C2 H6 CONECT O3 2 C3 H7 CONECT O4 2 C4 H8 CONECT O5 2 C1 C5 CONECT O6 2 C6 H11 CONECT N1 3 C1 C7 H12 CONECT O7 1 C7 CONECT C7 3 N1 O7 C8 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 N13 H21 H22 CONECT N13 3 C12 C14 H23 CONECT C14 3 N13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 C17 CONECT C17 4 O16 H24 H25 H26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H6 1 O2 CONECT H7 1 O3 CONECT H8 1 O4 CONECT H11 1 O6 CONECT H12 1 N1 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 N13 CONECT H24 1 C17 CONECT H25 1 C17 CONECT H26 1 C17 END HET 233 50 HETSYN 233 BMSC-0013 HETNAM 233 [5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2 HETNAM 2 233 -YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER FORMUL 233 C14 H26 N2 O8 RESIDUE 234 46 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 O12 C15 CONECT O12 2 C7 N13 CONECT N13 2 O12 C14 CONECT C14 3 N13 C15 C16 CONECT C15 3 C7 C14 H15 CONECT C16 3 C14 O1 O2 CONECT O1 2 C16 HO1 CONECT O2 1 C16 CONECT C8 3 C4 C41 H8 CONECT C32 3 C33 C37 O3 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O14 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O4 CONECT O11 1 C38 CONECT O4 2 C38 C39 CONECT C39 4 O4 H391 H392 H393 CONECT O14 2 C36 H14 CONECT O3 2 C32 C40 CONECT C40 4 O3 C41 H401 H402 CONECT C41 3 C8 C40 H41 CONECT F1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT HO1 1 O1 CONECT H8 1 C8 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H14 1 O14 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 C41 END HET 234 46 HETSYN 234 COMPOUND 9 HETNAM 234 5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)- HETNAM 2 234 PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID FORMUL 234 C21 H16 F1 N1 O7 RESIDUE 235 57 CONECT C35 3 C36 C34 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C34 H39 CONECT C34 3 C35 C39 S32 CONECT S32 4 C34 O33 O32 N31 CONECT O33 1 S32 CONECT O32 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 1 P24 CONECT O26 2 P24 HO26 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HO26 1 O26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 235 57 HETNAM 235 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-ME HETNAM 2 235 THYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANO HETNAM 3 235 IC ACID FORMUL 235 C20 H27 N2 O6 P1 S1 RESIDUE 237 62 CONECT N1 3 C1 C23 HN1 CONECT N3 3 C2 C12 HN3 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C8 4 C9 C11 O3 H8 CONECT C10 4 C1 C9 N2 H10 CONECT C13 3 C26 C14 C18 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 C18 H17 CONECT C20 4 S1 H201 H202 H203 CONECT C22 3 C23 C27 H22 CONECT C24 3 C23 C25 F1 CONECT C26 3 C13 C25 C27 CONECT C1 3 N1 C10 O1 CONECT O1 1 C1 CONECT C2 3 N3 C7 C3 CONECT C3 3 C4 C2 H3 CONECT C9 4 C8 C10 H91 H92 CONECT N2 3 C10 C11 C12 CONECT C11 4 C8 N2 H111 H112 CONECT C12 3 N3 N2 O2 CONECT O2 1 C12 CONECT CL1 1 C5 CONECT O3 2 C8 C19 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 H16 CONECT C18 3 C13 C17 S1 CONECT S1 4 C20 C18 O4 O5 CONECT C19 4 O3 H191 H192 H193 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C23 3 N1 C22 C24 CONECT C25 3 C24 C26 H25 CONECT C27 3 C22 C26 H27 CONECT F1 1 C24 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H3 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H25 1 C25 CONECT H27 1 C27 END HET 237 62 HETNAM 237 (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[3-FLUORO-2'-(METHYL HETNAM 2 237 SULFONYL)BIPHENYL-4-YL]-4-METHOXYPYRROLIDINE-1,2-DICARB HETNAM 3 237 OXAMIDE FORMUL 237 C26 H25 Cl1 F1 N3 O5 S1 RESIDUE 238 43 CONECT F1 1 C19 CONECT C19 3 F1 C22 C17 CONECT C22 3 C19 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C18 H20 CONECT C18 3 C20 C17 H18 CONECT C17 3 C19 C18 C16 CONECT C16 3 C17 C12 C13 CONECT C12 3 C16 C8 H12 CONECT C13 3 C16 C9 H13 CONECT C9 3 C13 C23 H9 CONECT C23 3 C9 C8 C3 CONECT C8 3 C12 C23 H8 CONECT C3 3 C23 N1 C2 CONECT N1 2 C3 C7 CONECT C7 3 N1 C11 C6 CONECT C11 3 C7 C15 H11 CONECT C15 3 C11 C14 H15 CONECT C14 3 C15 CL1 C10 CONECT CL1 1 C14 CONECT C10 3 C14 C6 H10 CONECT C6 3 C7 C10 C4 CONECT C4 3 C6 C5 C2 CONECT C5 3 C4 O2 O1 CONECT O2 1 C5 CONECT O1 2 C5 HO1 CONECT C2 3 C3 C4 C1 CONECT C1 4 C2 H11A H12A H13A CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 END HET 238 43 HETNAM 238 6-CHLORO-2-(2'-FLUOROBIPHENYL-4-YL)-3-METHYLQUINOLINE-4 HETNAM 2 238 -CARBOXYLIC ACID FORMUL 238 C23 H15 Cl1 F1 N1 O2 RESIDUE 239 42 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C12 CONECT N19 3 C17 H191 H192 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 C3 H13 CONECT C3 3 C13 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C23 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 C10 CONECT C10 3 C2 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C23 3 C6 O35 N24 CONECT O35 1 C23 CONECT N24 3 C23 C25 H24 CONECT C25 3 N24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 C37 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT C37 4 C28 N38 H371 H372 CONECT N38 3 C37 H381 H382 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H13 1 C13 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H24 1 N24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 N38 CONECT H382 1 N38 END HET 239 42 HETSYN 239 6-[N-(4-(AMINOMETHYL)PHENYL)CARBAMYL]-2-NAPHTHALENECARB HETSYN 2 239 OXAMIDINE HETNAM 239 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-2- HETNAM 2 239 NAPHTHAMIDE FORMUL 239 C19 H18 N4 O1 RESIDUE 23A 16 CONECT C7 3 O8 C1 H7 CONECT O8 1 C7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C5 C3 H4 CONECT O3 2 C3 HO3 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT HO3 1 O3 END HET 23A 16 HETNAM 23A 2,3-DIHYDROXYBENZALDEHYDE FORMUL 23A C7 H6 O3 RESIDUE 23B 19 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O3 C5 CONECT O2 1 C1 CONECT C3 4 C2 C4 O4 H3 CONECT O3 2 C2 HO3 CONECT C4 4 C3 H4 H4A H4B CONECT O4 2 C3 HO4 CONECT C5 4 C2 H5 H5A H5B CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 END HET 23B 19 HETNAM 23B (2S,3R)-2,3-dihydroxy-2-methylbutanoic acid FORMUL 23B C5 H10 O4 RESIDUE 23C 44 CONECT CD2 3 CAN CAX CG CONECT CAN 3 CD2 CAH HAN CONECT CAH 3 CAN CAG HAH CONECT CAG 3 CAH CAL HAG CONECT CAL 3 CAG CAX HAL CONECT CAX 3 CD2 CAL CAM CONECT CAM 3 CAX CAI HAM CONECT CAI 3 CAM CD1 HAI CONECT CD1 3 CAI CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C H14 CONECT O 1 C CONECT N 3 CA CAW CAV CONECT CAW 3 N OAD CBA CONECT OAD 1 CAW CONECT CBA 3 CAW CAP CAZ CONECT CAP 3 CBA CAT HAP CONECT CAT 3 CAP CAR CAK CONECT CAR 3 CAT OAE OAA CONECT OAE 1 CAR CONECT OAA 2 CAR H15 CONECT CAK 3 CAT CAO HAK CONECT CAO 3 CAK CAZ HAO CONECT CAZ 3 CBA CAO CAV CONECT CAV 3 N CAZ OAC CONECT OAC 1 CAV CONECT HAN 1 CAN CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HD1 1 CD1 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT H14 1 OXT CONECT H15 1 OAA END HET 23C 44 HETNAM 23C 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3 HETNAM 2 23C -dihydro-1H-isoindole-5-carboxylic acid FORMUL 23C C22 H15 N1 O6 RESIDUE 23D 51 CONECT CAS 3 CAQ CAM HAS CONECT CAQ 3 CAS CL1 CAP CONECT CL1 1 CAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAS CAN N6 CONECT N6 3 CAM C6 HN6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 CAZ C4 CONECT CAZ 4 N9 CBA HAZ1 HAZ2 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 CAG HN2 CONECT CAG 4 N2 CAF CAA HAG CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT CAD 4 CAE CAC HAD1 HAD2 CONECT CAC 4 CAD CAA HAC1 HAC2 CONECT CAA 4 CAG CAC NAB HAA CONECT NAB 3 CAA HAB1 HAB2 CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HN6 1 N6 CONECT H8 1 C8 CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HN2 1 N2 CONECT HAG 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAA 1 CAA CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET 23D 51 HETNAM 23D N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ET HETNAM 2 23D HYL-9H-PURINE-2,6-DIAMINE FORMUL 23D C19 H24 Cl1 N7 RESIDUE 23E 85 CONECT N1 3 C2 C21 HN1 CONECT C2 4 N1 C3 C16 C17 CONECT C3 3 C2 N4 O6 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C7 C11 CONECT O6 1 C3 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 H11 CONECT C12 3 C9 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O15 O20 CONECT O15 1 C14 CONECT C16 4 C2 C18 H16 H16A CONECT C17 4 C2 C19 H17 H17A CONECT C18 4 C16 C19 H18 H18A CONECT C19 4 C17 C18 H19 H19A CONECT O20 2 C14 HO20 CONECT C21 3 N1 C22 O38 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C28 H24 CONECT C25 3 C22 C27 H25 CONECT N26 3 C27 C30 C44 CONECT C27 3 C25 N26 C28 CONECT C28 3 C24 C27 C29 CONECT C29 3 C28 C30 C31 CONECT C30 3 N26 C29 C32 CONECT C31 4 C29 C33 C37 H31 CONECT C32 3 C30 C39 C43 CONECT C33 4 C31 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C31 C36 H37 H37A CONECT O38 1 C21 CONECT C39 3 C32 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C32 C42 N45 CONECT C44 4 N26 C46 H44 H44A CONECT N45 3 C43 C46 HN45 CONECT C46 3 C44 N45 O47 CONECT O47 1 C46 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO20 1 O20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT HN45 1 N45 END HET 23E 85 HETNAM 23E (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-in HETNAM 2 23E dolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cycl HETNAM 3 23E opentyl)carbonyl]amino}phenyl)prop-2-enoic acid FORMUL 23E C38 H38 N4 O5 RESIDUE 23F 21 CONECT N 3 CA H H2 CONECT CA 3 N C CB CONECT C 3 CA OXT O CONECT OXT 2 C HO CONECT CB 3 CA CG HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HO 1 OXT CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET 23F 21 HETSYN 23F DEHYDROPHENYLALANINE HETNAM 23F (2Z)-2-AMINO-3-PHENYLACRYLIC ACID FORMUL 23F C9 H9 N1 O2 RESIDUE 23G 40 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PC 4 O2' O3' OC1 OC2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 PC C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 PC C3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OC1 2 PC H11 CONECT OC2 1 PC CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT OP3 2 P HOP3 CONECT H11 1 OC1 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 23G 40 HETNAM 23G GUANOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE FORMUL 23G C10 H13 N5 O10 P2 RESIDUE 23H 71 CONECT O1 1 C1 CONECT C1 3 O1 N1 C4 CONECT N1 3 C1 C2 C11 CONECT C2 4 N1 C3 C19 H1 CONECT C3 3 C2 O2 N2 CONECT O2 1 C3 CONECT N2 3 C3 C24 H2 CONECT C24 4 N2 C25 C27 C26 CONECT C25 4 C24 H3 H4 H5 CONECT C27 4 C24 C28 H6 H7 CONECT C28 4 C27 H8 H9 H10 CONECT C26 4 C24 H11 H12 H13 CONECT C19 3 C2 C20 N7 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C22 H15 CONECT C22 3 C21 N7 H16 CONECT N7 3 C19 C22 C23 CONECT C23 4 N7 H17 H18 H19 CONECT C11 3 N1 C12 C16 CONECT C12 3 C11 C13 H20 CONECT C13 3 C12 C14 H21 CONECT C16 3 C11 C15 H22 CONECT C15 3 C16 C14 H23 CONECT C14 3 C13 C15 N6 CONECT N6 3 C14 C17 H24 CONECT C17 3 N6 C18 O3 CONECT C18 4 C17 H25 H26 H27 CONECT O3 1 C17 CONECT C4 4 C1 N3 H28 H29 CONECT N3 3 C4 N4 C5 CONECT N4 2 N3 N5 CONECT N5 2 N4 C10 CONECT C10 3 N5 C5 C9 CONECT C5 3 N3 C10 C6 CONECT C9 3 C10 C8 H30 CONECT C8 3 C9 C7 H31 CONECT C7 3 C8 C6 H32 CONECT C6 3 C5 C7 H33 CONECT H1 1 C2 CONECT H2 1 N2 CONECT H3 1 C25 CONECT H4 1 C25 CONECT H5 1 C25 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C16 CONECT H23 1 C15 CONECT H24 1 N6 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C4 CONECT H29 1 C4 CONECT H30 1 C9 CONECT H31 1 C8 CONECT H32 1 C7 CONECT H33 1 C6 END HET 23H 71 HETNAM 23H N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[( HETNAM 2 23H 1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol HETNAM 3 23H -2-yl)-2-oxoethyl]acetamide FORMUL 23H C28 H33 N7 O3 RESIDUE 23I 104 CONECT O4 1 C45 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C20 4 S2 H201 H202 H203 CONECT C21 3 N21 O21 C23 CONECT C22 3 C27 O22 N3 CONECT C24 3 C23 C25 H24 CONECT C27 3 C22 C26 C28 CONECT C30 3 C38 O32 N4 CONECT C31 4 C32 C33 N3 H31 CONECT C32 4 C31 C37 O31 H32 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C17 4 C16 C18 N21 H17 CONECT C18 4 C17 H181 H182 H183 CONECT N21 3 C21 C17 HN21 CONECT O21 1 C21 CONECT C23 3 C21 C24 C28 CONECT C25 3 C24 C26 N22 CONECT C26 3 C27 C25 H26 CONECT C28 3 C27 C23 H28 CONECT N22 3 C25 C29 S2 CONECT C29 4 N22 H291 H292 H293 CONECT S2 4 C20 N22 O23 O24 CONECT O23 1 S2 CONECT O24 1 S2 CONECT O22 1 C22 CONECT N3 3 C22 C31 HN3 CONECT C36 4 C34 H361 H362 H363 CONECT C37 4 C32 C38 H371 H372 CONECT C38 4 C30 C37 C39 H38 CONECT C39 4 C38 H391 H392 H393 CONECT O31 2 C32 HO31 CONECT O32 1 C30 CONECT N4 3 C30 C41 HN4 CONECT C41 4 N4 C42 C45 H41 CONECT C42 4 C41 C43 C44 H42 CONECT C43 4 C42 H431 H432 H433 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 O4 C41 N5 CONECT N5 3 C45 C51 HN5 CONECT C51 4 N5 C53 C52 H51 CONECT C53 4 C51 H531 H532 H533 CONECT C52 4 C51 H521 H522 H523 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN21 1 N21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN3 1 N3 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HO31 1 O31 CONECT HN4 1 N4 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HN5 1 N5 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET 23I 104 HETNAM 23I N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROP HETNAM 2 23I YLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOP HETNAM 3 23I ENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENY HETNAM 4 23I LETHYL]ISOPHTHALAMIDE FORMUL 23I C36 H55 N5 O7 S1 RESIDUE 23J 18 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 S12 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H4 CONECT C07 3 C05 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 O10 O11 CONECT O10 2 C09 H5 CONECT O11 1 C09 CONECT S12 2 C04 H6 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 O10 CONECT H6 1 S12 END HET 23J 18 HETNAM 23J oxo(2-sulfanylphenyl)acetic acid FORMUL 23J C8 H6 O3 S1 RESIDUE 23K 74 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F7 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 S9 CONECT C6 3 C1 C5 H3 CONECT F7 1 C2 CONECT C8 4 C4 C15 H4 H5 CONECT S9 4 C5 N10 O11 O12 CONECT N10 3 S9 C13 C14 CONECT O11 1 S9 CONECT O12 1 S9 CONECT C13 4 N10 C17 H6 H7 CONECT C14 4 N10 C15 H8 H9 CONECT C15 4 C8 C14 C16 H10 CONECT C16 4 C15 C34 C35 H11 CONECT C17 4 C13 C18 O19 H12 CONECT C18 4 C17 N20 C21 H13 CONECT O19 2 C17 H14 CONECT N20 3 C18 C28 H15 CONECT C21 4 C18 C22 H16 H17 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H18 CONECT C24 3 C23 C25 H19 CONECT C25 3 C24 C26 H20 CONECT C26 3 C25 C27 H21 CONECT C27 3 C22 C26 H22 CONECT C28 3 N20 N29 O30 CONECT N29 3 C28 C31 H23 CONECT O30 1 C28 CONECT C31 4 N29 C32 C33 C36 CONECT C32 4 C31 H24 H25 H26 CONECT C33 4 C31 H27 H28 H29 CONECT C34 4 C16 H30 H31 H32 CONECT C35 4 C16 H33 H34 H35 CONECT C36 4 C31 H36 H37 H38 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 O19 CONECT H15 1 N20 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 N29 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C34 CONECT H31 1 C34 CONECT H32 1 C34 CONECT H33 1 C35 CONECT H34 1 C35 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C36 CONECT H38 1 C36 END HET 23K 74 HETNAM 23K 1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4- HETNAM 2 23K (propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]- HETNAM 3 23K 3-hydroxy-1-phenylbutan-2-yl}urea FORMUL 23K C27 H38 F1 N3 O4 S1 RESIDUE 23L 72 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F7 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 S9 CONECT C6 3 C1 C5 H3 CONECT F7 1 C2 CONECT C8 4 C4 C15 H4 H5 CONECT S9 4 C5 N10 O11 O12 CONECT N10 3 S9 C13 C14 CONECT O11 1 S9 CONECT O12 1 S9 CONECT C13 4 N10 C17 H6 H7 CONECT C14 4 N10 C15 H8 H9 CONECT C15 4 C8 C14 C16 H10 CONECT C16 4 C15 C36 C37 H11 CONECT C17 4 C13 C18 O19 H12 CONECT C18 4 C17 N20 C21 H13 CONECT O19 2 C17 H14 CONECT N20 3 C18 C28 H15 CONECT C21 4 C18 C22 H16 H17 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H18 CONECT C24 3 C23 C25 H19 CONECT C25 3 C24 C26 H20 CONECT C26 3 C25 C27 H21 CONECT C27 3 C22 C26 H22 CONECT C28 3 N20 O29 O30 CONECT O29 2 C28 C31 CONECT O30 1 C28 CONECT C31 4 O29 C32 C35 H23 CONECT C32 4 C31 O33 H24 H25 CONECT O33 2 C32 C34 CONECT C34 4 O33 C35 H26 H27 CONECT C35 4 C31 C34 H28 H29 CONECT C36 4 C16 H30 H31 H32 CONECT C37 4 C16 H33 H34 H35 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 O19 CONECT H15 1 N20 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C31 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C34 CONECT H27 1 C34 CONECT H28 1 C35 CONECT H29 1 C35 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C36 CONECT H33 1 C37 CONECT H34 1 C37 CONECT H35 1 C37 END HET 23L 72 HETNAM 23L (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1 HETNAM 2 23L -dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin HETNAM 3 23L -2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate FORMUL 23L C27 H35 F1 N2 O6 S1 RESIDUE 23M 34 CONECT C1 3 C2 C5 C16 CONECT C2 3 C1 N3 C13 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 C6 CONECT C5 3 C1 C4 H5 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C6 C10 H11 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 C2 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C1 C15 H16 CONECT C17 3 C15 N18 N19 CONECT N18 2 C17 HN18 CONECT N19 3 C17 H191 H192 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 END HET 23M 34 HETNAM 23M 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE FORMUL 23M C16 H15 N3 RESIDUE 23N 26 CONECT CAH 3 CAF CAM HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAI HAG CONECT CAI 3 CAG CAM HAI CONECT CAM 3 CAH CAI CAJ CONECT CAJ 4 CAM CAN HAJ1 HAJ2 CONECT CAN 4 CAJ CAL CAK HAN CONECT CAL 3 CAN OAD OAA CONECT OAD 1 CAL CONECT OAA 2 CAL HOAA CONECT CAK 4 CAN NAO HAK1 HAK2 CONECT NAO 3 CAK OAC OAB CONECT OAC 1 NAO CONECT OAB 1 NAO CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAN 1 CAN CONECT HOAA 1 OAA CONECT HAK1 1 CAK CONECT HAK2 1 CAK END HET 23N 26 HETNAM 23N (2R)-2-benzyl-3-nitropropanoic acid FORMUL 23N C10 H11 N1 O4 RESIDUE 23P 23 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA NG H5 H6 CONECT NG 3 CB CD H7 CONECT CD 3 NG CE OE CONECT CE 4 CD CZ H8 H9 CONECT CZ 4 CE H10 H11 H12 CONECT C 3 CA O O1 CONECT O 1 C CONECT OE 1 CD CONECT O1 2 C H13 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 NG CONECT H8 1 CE CONECT H9 1 CE CONECT H10 1 CZ CONECT H11 1 CZ CONECT H12 1 CZ CONECT H13 1 O1 END HET 23P 23 HETNAM 23P 3-(propanoylamino)-L-alanine FORMUL 23P C6 H12 N2 O3 RESIDUE 23Q 54 CONECT N1 3 C6 C2 C14 CONECT C4 4 C6 C8 C10 H4 CONECT C5 4 C8 C2 H5 H5A CONECT C6 4 N1 C4 H6 H6A CONECT C7 3 C3 C16 C12 CONECT C8 4 C4 C5 N17 H8 CONECT C10 3 C4 C15 C22 CONECT C13 3 C12 O20 C11 CONECT C15 3 C10 C18 H15 CONECT C22 3 C10 C23 H22 CONECT C24 4 F21 C18 H24 H24A CONECT C26 4 O20 H26 H26A H26B CONECT F21 1 C24 CONECT C18 3 C15 C24 C25 CONECT C25 3 C18 C23 H25 CONECT C23 3 C22 C25 H23 CONECT N17 3 C8 HN17 HN1A CONECT C2 4 N1 C5 C3 H2 CONECT C3 3 C7 C2 C9 CONECT C9 3 C3 C11 H9 CONECT C16 4 C7 C14 H16 H16A CONECT C14 4 N1 C16 H14 H14A CONECT C12 3 C7 C13 H12 CONECT O20 2 C13 C26 CONECT C11 3 C13 C9 O19 CONECT O19 2 C11 C27 CONECT C27 4 O19 H27 H27A H27B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H12 1 C12 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 23Q 54 HETNAM 23Q (2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy- HETNAM 2 23Q 1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-a HETNAM 3 23Q mine FORMUL 23Q C22 H27 F1 N2 O2 RESIDUE 23R 79 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C2 C4 H3 CONECT C2 4 C3 C29 C1 H2 CONECT C29 4 C2 H29 H29A H29B CONECT C1 4 C2 O1 C10 H1 CONECT O1 2 C1 HO1 CONECT C10 3 C1 C19 C5 CONECT C19 3 C10 H19 H19A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C12 C14 C18 C17 CONECT C18 4 C13 H18 H18A H18B CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 C22 C21 O20 CONECT C22 4 C20 C23 H22 H22A CONECT C21 4 C20 H21 H21A H21B CONECT O20 2 C20 C24 CONECT C24 4 O20 C23 H24 H24A CONECT C23 4 C22 C24 C25 H23 CONECT C25 4 C23 C26 H25 H25A CONECT C26 4 C25 C28 C27 O26 CONECT C28 4 C26 H28 H28A H28B CONECT C27 4 C26 H27 H27A H27B CONECT O26 2 C26 HO26 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HO26 1 O26 END HET 23R 79 HETNAM 23R (1S,2S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-met HETNAM 2 23R hylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-t HETNAM 3 23R riene-1,3-diol FORMUL 23R C29 H46 O4 RESIDUE 23S 24 CONECT CD2 3 CE2 CG CZ3 CONECT CE2 3 CD2 NE1 SEL CONECT NE1 3 CE2 CD1 HE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT SEL 2 CE2 CZ2 CONECT CZ2 3 SEL CZ3 HZ2 CONECT CZ3 3 CD2 CZ2 HZ3 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA H HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HE1 1 NE1 CONECT HD1 1 CD1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET 23S 24 HETNAM 23S (S)-2-AMINO-3-(6H-SELENOLO[2,3-B]-PYRROL-4-YL)-PROPIONI HETNAM 2 23S C ACID FORMUL 23S C9 H10 N2 O2 Se1 RESIDUE 23T 45 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG HO1G CONECT O2G 1 PG CONECT O3G 2 PG HO3G CONECT HO2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO2B 1 O2B CONECT HO1G 1 O1G CONECT HO3G 1 O3G END HET 23T 45 HETNAM 23T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE FORMUL 23T C10 H17 N2 O13 P3 RESIDUE 23U 61 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C23 C27 CONECT C8 4 C1 C7 C9 H8 CONECT C9 4 C8 N2 C10 H9 CONECT N2 3 C9 HN2 HN2A CONECT C10 3 C9 O32 N1 CONECT O32 1 C10 CONECT N1 3 C10 C11 C14 CONECT C11 4 N1 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 C14 N23 O22 CONECT N23 3 C15 C16 HN23 CONECT C16 4 N23 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL1 CONECT C22 3 C17 C21 H22 CONECT CL1 1 C21 CONECT O22 1 C15 CONECT C23 3 C7 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C7 C26 H27 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT HN23 1 N23 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 23U 61 HETNAM 23U beta-phenyl-D-phenylalanyl-N-(3-chlorobenzyl)-L-prolina HETNAM 2 23U mide FORMUL 23U C27 H28 Cl1 N3 O2 RESIDUE 23V 42 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT CL1 1 C11 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O6 H3 CONECT N3 2 N2 C8 CONECT O3 2 C6 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 O3 C5 H6 H6A CONECT O6 2 C3 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 CL1 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 23V 42 HETSYN 23V 3-chlorobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemi HETSYN 2 23V carbazone HETNAM 23V N-({(2E)-2-[(3-chlorophenyl)methylidene]hydrazino}carbo HETNAM 2 23V nothioyl)-beta-D-glucopyranosylamine FORMUL 23V C14 H18 Cl1 N3 O5 S1 RESIDUE 23W 16 CONECT CAB 4 OAF H1 H2 H3 CONECT OAF 2 CAB CAH CONECT CAH 3 OAF OAC CAG CONECT OAC 1 CAH CONECT CAG 3 CAH CAA CAE CONECT CAA 3 CAG H4 H5 CONECT CAE 4 CAG OAD H6 H7 CONECT OAD 2 CAE H8 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAE CONECT H7 1 CAE CONECT H8 1 OAD END HET 23W 16 HETSYN 23W methyl 2-(hydroxymethyl)acrylate HETNAM 23W methyl 2-(hydroxymethyl)prop-2-enoate FORMUL 23W C5 H8 O3 RESIDUE 23X 83 CONECT C27 3 O27 C28 N27 CONECT O27 1 C27 CONECT C28 4 C27 H28 H28A H28B CONECT N27 3 C27 C22 HN27 CONECT C22 4 N27 C21 C23 H22 CONECT C21 3 C22 O22 N20 CONECT O22 1 C21 CONECT C23 4 C22 C25 C24 H23 CONECT C25 4 C23 C26 H25 H25A CONECT C24 4 C23 H24 H24A H24B CONECT C26 4 C25 H26 H26A H26B CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 N11 C5 O9 O10 CONECT O9 1 S8 CONECT O10 1 S8 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN27 1 N27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET 23X 83 HETNAM 23X N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfony HETNAM 2 23X l)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2- HETNAM 3 23X yl]-L-isoleucinamide FORMUL 23X C30 H42 N4 O5 S2 RESIDUE 23Y 77 CONECT CG1 3 CG9 OG2 CG5 CONECT CG9 3 CG1 CG8 HCG9 CONECT CG8 3 CG9 CG7 OF1 CONECT OG2 2 CG1 CG3 CONECT CG3 4 OG2 CG4 CB6 HCG3 CONECT CG5 3 CG1 CG6 CG4 CONECT CG6 3 CG5 CG7 CD1 CONECT CG7 3 CG8 CG6 HCG7 CONECT CG4 4 CG3 CG5 CC6 HCG4 CONECT CB1 3 CB2 CB6 HCB1 CONECT CB2 3 CB1 CB3 HCB2 CONECT CB3 3 CB2 OB3 CB4 CONECT OB3 2 CB3 HOB3 CONECT CB4 3 CB3 CB5 HCB4 CONECT CB5 3 CB4 CB6 HCB5 CONECT CB6 3 CG3 CB1 CB5 CONECT CC1 3 CC2 CC6 HCC1 CONECT CC2 3 CC1 OC2 CC3 CONECT OC2 2 CC2 HOC2 CONECT CC3 3 CC2 CC4 HCC3 CONECT CC4 3 CC3 OC4 CC5 CONECT OC4 2 CC4 HOC4 CONECT CC5 3 CC4 CC6 HCC5 CONECT CC6 3 CG4 CC1 CC5 CONECT CD1 3 CG6 CD2 HCD1 CONECT CD2 3 CD1 CE5 HCD2 CONECT CE1 3 CE2 CE6 HCE1 CONECT CE2 3 CE1 OE2 CE3 CONECT OE2 2 CE2 HOE2 CONECT CE3 3 CE2 CE4 HCE3 CONECT CE4 3 CE3 CE5 HCE4 CONECT CE5 3 CD2 CE4 CE6 CONECT CE6 3 CE1 CE5 HCE6 CONECT CF5 4 OF CF4 CF6 HCF5 CONECT OF 2 CF5 CF1 CONECT CF1 4 OF OF1 CF2 HCF1 CONECT OF1 2 CG8 CF1 CONECT CF2 4 CF1 OF2 CF3 HCF2 CONECT OF2 2 CF2 HOF2 CONECT CF3 4 CF2 OF3 CF4 HCF3 CONECT OF3 2 CF3 HOF3 CONECT CF4 4 CF5 CF3 OF4 HCF4 CONECT OF4 2 CF4 HOF4 CONECT CF6 4 CF5 OF6 HF61 HF62 CONECT OF6 2 CF6 HCF6 CONECT HCG9 1 CG9 CONECT HCG3 1 CG3 CONECT HCG7 1 CG7 CONECT HCG4 1 CG4 CONECT HCB1 1 CB1 CONECT HCB2 1 CB2 CONECT HOB3 1 OB3 CONECT HCB4 1 CB4 CONECT HCB5 1 CB5 CONECT HCC1 1 CC1 CONECT HOC2 1 OC2 CONECT HCC3 1 CC3 CONECT HOC4 1 OC4 CONECT HCC5 1 CC5 CONECT HCD1 1 CD1 CONECT HCD2 1 CD2 CONECT HCE1 1 CE1 CONECT HOE2 1 OE2 CONECT HCE3 1 CE3 CONECT HCE4 1 CE4 CONECT HCE6 1 CE6 CONECT HCF5 1 CF5 CONECT HCF1 1 CF1 CONECT HCF2 1 CF2 CONECT HOF2 1 OF2 CONECT HCF3 1 CF3 CONECT HOF3 1 OF3 CONECT HCF4 1 CF4 CONECT HOF4 1 OF4 CONECT HF61 1 CF6 CONECT HF62 1 CF6 CONECT HCF6 1 OF6 END HET 23Y 77 HETSYN 23Y POLYPHENOL EPSILON-VINIFERIN GLUCOSIDE HETNAM 23Y (2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[ HETNAM 2 23Y (E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofura HETNAM 3 23Y n-6-yl beta-D-glucopyranoside FORMUL 23Y C34 H32 O11 RESIDUE 23Z 85 CONECT C1 3 O2 N3 C43 CONECT O2 1 C1 CONECT N3 3 C1 C4 C8 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 C7 N11 CONECT C7 3 C6 C8 C9 CONECT C8 4 N3 C7 H8 H8A CONECT C9 3 C7 N10 C23 CONECT N10 2 C9 N11 CONECT N11 3 C6 N10 C12 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 O14 C15 H13 CONECT O14 2 C13 HO14 CONECT C15 4 C13 N16 H15 H15A CONECT N16 3 C15 C17 C21 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 C22 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N16 C20 H21 H21A CONECT C22 4 C19 O42 C44 C45 CONECT C23 3 C9 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C38 CONECT C27 3 C26 C28 S29 CONECT C28 3 C23 C27 H28 CONECT S29 2 C27 C30 CONECT C30 4 S29 C31 H30 H30A CONECT C31 3 C30 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 C37 CONECT C34 3 N33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 N33 C36 H37 CONECT C38 4 C26 F39 F40 F41 CONECT F39 1 C38 CONECT F40 1 C38 CONECT F41 1 C38 CONECT O42 2 C22 HO42 CONECT C43 4 C1 H43 H43A H43B CONECT C44 4 C22 H44 H44A H44B CONECT C45 4 C22 H45 H45A H45B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HO42 1 O42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 END HET 23Z 85 HETSYN 23Z Thioether Acetamide P3 inhibitor HETNAM 23Z (2R)-1-{5-acetyl-3-[3-{[2-oxo-2-(1H-pyrrol-1-yl)ethyl]s HETNAM 2 23Z ulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro- HETNAM 3 23Z 1H-pyrazolo[4,3-c]pyridin-1-yl}-3-[4-(1-hydroxy-1-methy HETNAM 4 23Z lethyl)piperidin-1-yl]propan-2-ol FORMUL 23Z C32 H40 F3 N5 O4 S1 RESIDUE 240 62 CONECT OAD 2 CAY HOAD CONECT CAY 3 OAD OAF CBJ CONECT OAF 1 CAY CONECT CBJ 4 CAY CAC OAW HBJ CONECT CAC 4 CBJ HAC1 HAC2 HAC3 CONECT OAW 2 CBJ CBF CONECT CBF 3 OAW CAO CBE CONECT CAO 3 CBF CAK HAO CONECT CAK 3 CAO CAJ HAK CONECT CAJ 3 CAK CAN HAJ CONECT CAN 3 CAJ CBE HAN CONECT CBE 3 CBF CAN CAU CONECT CAU 4 CBE CBG HAU1 HAU2 CONECT CBG 3 CAU CBA CBH CONECT CBA 3 CBG CAB NBK CONECT CAB 4 CBA HAB1 HAB2 HAB3 CONECT CBH 3 CBG CAT CBI CONECT CAT 3 CBH CBC HAT CONECT CBC 3 CAT OAX CAR CONECT OAX 2 CBC CBL CONECT CBL 4 OAX FAG FAI FAH CONECT FAG 1 CBL CONECT FAI 1 CBL CONECT FAH 1 CBL CONECT CAR 3 CBC CAS HAR CONECT CAS 3 CAR CBI HAS CONECT CBI 3 CBH CAS NBK CONECT NBK 3 CBA CBI CAZ CONECT CAZ 3 NBK OAE CBD CONECT OAE 1 CAZ CONECT CBD 3 CAZ CAQ CAP CONECT CAQ 3 CBD CAM HAQ CONECT CAM 3 CAQ CBB HAM CONECT CAP 3 CBD CAL HAP CONECT CAL 3 CAP CBB HAL CONECT CBB 3 CAM CAL OAV CONECT OAV 2 CBB CAA CONECT CAA 4 OAV HAA1 HAA2 HAA3 CONECT HOAD 1 OAD CONECT HBJ 1 CBJ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAQ 1 CAQ CONECT HAM 1 CAM CONECT HAP 1 CAP CONECT HAL 1 CAL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 240 62 HETSYN 240 MRL20 HETNAM 240 (2S)-2-(2-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROM HETNAM 2 240 ETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID FORMUL 240 C28 H24 F3 N1 O6 RESIDUE 241 62 CONECT CAA 4 OAV HAA1 HAA2 HAA3 CONECT OAV 2 CAA CBC CONECT CBC 3 OAV CAM CAN CONECT CAM 3 CBC CAO HAM CONECT CAO 3 CAM CBF HAO CONECT CAN 3 CBC CAP HAN CONECT CAP 3 CAN CBF HAP CONECT CBF 3 CAO CAP CAZ CONECT CAZ 3 CBF OAE NBK CONECT OAE 1 CAZ CONECT NBK 3 CAZ CBB CBI CONECT CBB 3 NBK CAB CBG CONECT CAB 4 CBB HAB1 HAB2 HAB3 CONECT CBI 3 NBK CAR CBH CONECT CAR 3 CBI CAQ HAR CONECT CAQ 3 CAR CBE HAQ CONECT CBE 3 CAQ OAX CAT CONECT OAX 2 CBE CBL CONECT CBL 4 OAX FAI FAG FAH CONECT FAI 1 CBL CONECT FAG 1 CBL CONECT FAH 1 CBL CONECT CAT 3 CBE CBH HAT CONECT CBH 3 CBI CAT CBG CONECT CBG 3 CBB CBH CAU CONECT CAU 4 CBG CBA HAU1 HAU2 CONECT CBA 3 CAU CAS CAK CONECT CAS 3 CBA CBD HAS CONECT CAK 3 CBA CAJ HAK CONECT CAJ 3 CAK CAL HAJ CONECT CAL 3 CAJ CBD HAL CONECT CBD 3 CAS CAL OAW CONECT OAW 2 CBD CBJ CONECT CBJ 4 OAW CAC CAY HBJ CONECT CAC 4 CBJ HAC1 HAC2 HAC3 CONECT CAY 3 CBJ OAD OAF CONECT OAD 2 CAY HOAD CONECT OAF 1 CAY CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS 1 CAS CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HBJ 1 CBJ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HOAD 1 OAD END HET 241 62 HETSYN 241 MRL24 HETNAM 241 (2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROM HETNAM 2 241 ETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID FORMUL 241 C28 H24 F3 N1 O6 RESIDUE 242 48 CONECT C4 3 C2 N3 H4 CONECT C2 3 C4 C3 C8 CONECT C3 3 C2 N2 C11 CONECT N2 2 C3 C1 CONECT C1 3 N2 N3 N15 CONECT N3 2 C4 C1 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C10 C16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C3 C10 H11 CONECT N15 3 C1 H151 H152 CONECT C16 3 C9 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C29 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 C25 CONECT C25 4 C21 H251 H252 H253 CONECT C29 3 C18 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 HN31 CONECT C32 3 N31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C5 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C5 4 C34 F3 F1 F2 CONECT F3 1 C5 CONECT F1 1 C5 CONECT F2 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN31 1 N31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET 242 48 HETSYN 242 AMINOQUINAZOLINE 1 HETNAM 242 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETH HETNAM 2 242 YL)PHENYL]BENZAMIDE FORMUL 242 C23 H17 F3 N4 O1 RESIDUE 243 53 CONECT OAS 2 CAA HOAS CONECT CAA 3 OAS OAT CAB CONECT OAT 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 4 CAL OAU CAN HAM CONECT OAU 2 CAM HOAU CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ HAR HARA HARB CONECT HOAS 1 OAS CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HOAU 1 OAU CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR END HET 243 53 HETNAM 243 (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid FORMUL 243 C18 H32 O3 RESIDUE 244 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O12 CONECT O9 2 C3 C10 CONECT C10 3 O9 C11 C18 CONECT C11 3 C4 C10 H11 CONECT O12 2 C6 H12 CONECT C13 4 C2 C14 H131 H132 CONECT C14 2 C13 N17 CONECT N17 1 C14 CONECT C18 3 C10 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O28 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O28 2 C21 H28 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H12 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H28 1 O28 END HET 244 31 HETNAM 244 [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETON HETNAM 2 244 ITRILE FORMUL 244 C16 H11 N1 O3 RESIDUE 245 27 CONECT CL7 1 C7 CONECT C1 3 O1 N2 N9 CONECT O1 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C5 C7 CONECT C7 3 CL7 N6 C8 CONECT C8 3 C3 C7 H8 CONECT N9 3 C1 C10 HN9 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 245 27 HETNAM 245 1-(2-chloropyridin-4-yl)-3-phenylurea FORMUL 245 C12 H10 Cl1 N3 O1 RESIDUE 246 30 CONECT CL5 1 C5 CONECT C1 3 O1 N2 N3 CONECT O1 1 C1 CONECT N2 3 C1 C9 HN2 CONECT C3 3 N3 C4 C8 CONECT N3 3 C1 C3 HN3 CONECT C4 3 C3 C5 H4 CONECT C5 3 CL5 C4 N6 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 4 N2 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 246 30 HETNAM 246 1-benzyl-3-(2-chloropyridin-4-yl)urea FORMUL 246 C13 H12 Cl1 N3 O1 RESIDUE 247 24 CONECT CAB 3 CAD CAA HAB CONECT CAD 3 CAB CAE HAD CONECT CAE 3 CAD OAK CAF CONECT OAK 2 CAE HOAK CONECT CAF 3 CAE CAC HAF CONECT CAC 3 CAF CAA HAC CONECT CAA 3 CAB CAC CAG CONECT CAG 4 CAA NAJ CAH HAG CONECT NAJ 3 CAG HAJ1 HAJ2 CONECT CAH 4 CAG CAI F1 F2 CONECT CAI 3 CAH OAM OAL CONECT OAM 1 CAI CONECT OAL 2 CAI HOAL CONECT F1 1 CAH CONECT F2 1 CAH CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HOAK 1 OAK CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAJ1 1 NAJ CONECT HAJ2 1 NAJ CONECT HOAL 1 OAL END HET 247 24 HETNAM 247 (3R)-3-amino-2,2-difluoro-3-(4-hydroxyphenyl)propanoic HETNAM 2 247 acid FORMUL 247 C9 H9 F2 N1 O3 RESIDUE 24A 61 CONECT C0A 4 C1A H0A1 H0A2 H0A3 CONECT C1A 4 C0A N9A H1A1 H1A2 CONECT N9A 3 C1A C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A CS4 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A N6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT N6A 3 C6A CR1 H6A CONECT CR1 3 N6A CR2 CR6 CONECT CR2 3 CR1 CR3 HR2 CONECT CR3 3 CR2 CR4 HR3 CONECT CR4 3 CR3 CR5 PA CONECT CR5 3 CR4 CR6 HR5 CONECT CR6 3 CR1 CR5 HR6 CONECT PA 4 CR4 OA1 OA2 CAB CONECT OA1 2 PA HA1 CONECT OA2 1 PA CONECT CAB 4 PA PB HAB1 HAB2 CONECT PB 4 CAB OB1 OB2 OB3 CONECT OB1 2 PB HB1 CONECT OB2 2 PB HB2 CONECT OB3 1 PB CONECT NS1 3 CS1 HS11 HS12 CONECT CS1 4 NS1 CS2 CS6 HS1 CONECT CS2 4 CS1 CS3 HS21 HS22 CONECT CS3 4 CS2 CS4 HS31 HS32 CONECT CS4 4 C2A CS3 CS5 HS4 CONECT CS5 4 CS4 CS6 HS51 HS52 CONECT CS6 4 CS1 CS5 HS61 HS62 CONECT H0A1 1 C0A CONECT H0A2 1 C0A CONECT H0A3 1 C0A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR5 1 CR5 CONECT HR6 1 CR6 CONECT HA1 1 OA1 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HB1 1 OB1 CONECT HB2 1 OB2 CONECT HS11 1 NS1 CONECT HS12 1 NS1 CONECT HS1 1 CS1 CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS4 1 CS4 CONECT HS51 1 CS5 CONECT HS52 1 CS5 CONECT HS61 1 CS6 CONECT HS62 1 CS6 END HET 24A 61 HETNAM 24A {[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]AMIN HETNAM 2 24A O}PHENYL)(HYDROXY)PHOSPHORYL]METHYL}PHOSPHONIC ACID FORMUL 24A C20 H28 N6 O5 P2 RESIDUE 24B 16 CONECT F2 1 C2 CONECT F4 1 C4 CONECT O1 2 C7 HO1 CONECT C1 3 C2 C6 C7 CONECT C2 3 F2 C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 F4 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 O1 C1 H71 H72 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET 24B 16 HETSYN 24B 2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHY HETSYN 2 24B L)BENZENE HETNAM 24B (2,4-DIFLUOROPHENYL)METHANOL FORMUL 24B C7 H6 F2 O1 RESIDUE 24D 43 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C25 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C23 CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 C15 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 O16 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 N10 C14 H15 H15A CONECT O16 2 C13 C17 CONECT C17 3 O16 N18 N22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 H21 CONECT N22 2 C17 C21 CONECT C23 3 C5 CL24 C25 CONECT CL24 1 C23 CONECT C25 3 C2 C23 H25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN7 1 N7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 C25 END HET 24D 43 HETSYN 24D 4-(Pyrimidin-2-yloxy)-piperidine-1-carboxylic acid 2,4- HETSYN 2 24D dichloro-benzylamide HETNAM 24D N-(2,4-dichlorobenzyl)-4-(pyrimidin-2-yloxy)piperidine- HETNAM 2 24D 1-carboxamide FORMUL 24D C17 H18 Cl2 N4 O2 RESIDUE 24E 42 CONECT C18 3 C19 C17 H1 CONECT C19 3 C18 C22 H2 CONECT C22 3 C19 O3 C21 CONECT O3 2 C22 H3 CONECT C21 3 C22 C20 H4 CONECT C20 3 C21 C17 H5 CONECT C17 3 C18 C20 C16 CONECT C16 4 C17 C10 H6 H7 CONECT C10 3 C16 N1 C9 CONECT N1 3 C10 C11 H8 CONECT C9 3 C10 O1 C8 CONECT O1 2 C9 C4 CONECT C4 3 O1 C6 C2 CONECT C6 3 C4 C5 H9 CONECT C5 3 C6 C3 H10 CONECT C3 3 C5 C1 H11 CONECT C1 3 C3 C2 H12 CONECT C2 3 C4 C1 C7 CONECT C7 3 C2 O2 C8 CONECT O2 1 C7 CONECT C8 3 C9 C7 C11 CONECT C11 3 N1 C8 C12 CONECT C12 3 C11 S1 C13 CONECT S1 2 C12 C15 CONECT C15 3 S1 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H15 CONECT H1 1 C18 CONECT H2 1 C19 CONECT H3 1 O3 CONECT H4 1 C21 CONECT H5 1 C20 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 N1 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C3 CONECT H12 1 C1 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C13 END HET 24E 42 HETNAM 24E 3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyr HETNAM 2 24E rol-9(2H)-one FORMUL 24E C22 H15 N1 O3 S1 RESIDUE 24F 64 CONECT C01 3 C02 C06 O07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT O07 2 C01 C08 CONECT C08 4 O07 C28 H08 H08A CONECT C09 3 C04 C10 S13 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 S13 S14 CONECT S13 2 C09 C12 CONECT S14 4 C12 N15 O16 O17 CONECT N15 3 S14 C18 HN15 CONECT O16 1 S14 CONECT O17 1 S14 CONECT C18 4 N15 C19 C22 H18 CONECT C19 3 C18 OM0 O21 CONECT OM0 2 C19 HOM0 CONECT O21 1 C19 CONECT C22 4 C18 C23 C27 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 N25 H24 H24A CONECT N25 3 C24 C26 C29 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C22 C26 H27 H27A CONECT C28 4 C08 H28 H28A H28B CONECT C29 3 N25 O30 O31 CONECT O30 2 C29 C32 CONECT O31 1 C29 CONECT C32 4 O30 C33 C34 H32 CONECT C33 4 C32 H33 H33A H33B CONECT C34 4 C32 H34 H34A H34B CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT HOM0 1 OM0 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 24F 64 HETNAM 24F (2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino) HETNAM 2 24F {1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic ac HETNAM 3 24F id FORMUL 24F C23 H30 N2 O7 S2 RESIDUE 24G 103 CONECT C36 3 C37 C35 H1 CONECT C37 3 C36 N32 H2 CONECT C35 3 C36 N34 O39 CONECT C33 3 N34 N32 O38 CONECT C13 3 C14 O15 O10 CONECT C3 4 C2 C4 N11 H3 CONECT C2 4 C3 C1 O10 H4 CONECT C1 4 C2 C6 O9 H5 CONECT C26 4 C27 C25 O30 H6 CONECT C27 4 C26 C28 O31 H7 CONECT C25 4 C26 C24 O29 H8 CONECT C6 4 C1 C7 O5 H9 CONECT C28 4 C27 N32 O29 H10 CONECT C4 4 C3 O5 O12 H11 CONECT C52 4 C51 H12 H13 H14 CONECT C14 4 C13 C40 H15 H16 CONECT C24 4 C25 O23 H17 H18 CONECT C7 4 C6 O8 H19 H20 CONECT C51 4 C52 C50 H21 H22 CONECT C50 4 C51 C49 H23 H24 CONECT C49 4 C50 C48 H25 H26 CONECT C48 4 C49 C47 H27 H28 CONECT C47 4 C48 C46 H29 H30 CONECT C46 4 C47 C45 H31 H32 CONECT C45 4 C46 C44 H33 H34 CONECT C44 4 C45 C43 H35 H36 CONECT C43 4 C44 C42 H37 H38 CONECT C42 4 C43 C40 H39 H40 CONECT C40 4 C14 C42 O41 H41 CONECT N34 3 C35 C33 H42 CONECT N32 3 C37 C33 C28 CONECT N11 3 C3 H43 H44 CONECT O39 1 C35 CONECT O38 1 C33 CONECT O15 1 C13 CONECT O18 2 P16 H46 CONECT O21 2 P20 H47 CONECT O29 2 C25 C28 CONECT O5 2 C6 C4 CONECT O9 2 C1 H48 CONECT O30 2 C26 H49 CONECT O31 2 C27 H50 CONECT O8 2 C7 H51 CONECT O41 2 C40 H52 CONECT O17 1 P16 CONECT O22 1 P20 CONECT O10 2 C13 C2 CONECT O12 2 C4 P16 CONECT O23 2 C24 P20 CONECT O19 2 P16 P20 CONECT P16 4 O18 O17 O12 O19 CONECT P20 4 O21 O22 O23 O19 CONECT H1 1 C36 CONECT H2 1 C37 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 C1 CONECT H6 1 C26 CONECT H7 1 C27 CONECT H8 1 C25 CONECT H9 1 C6 CONECT H10 1 C28 CONECT H11 1 C4 CONECT H12 1 C52 CONECT H13 1 C52 CONECT H14 1 C52 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C7 CONECT H20 1 C7 CONECT H21 1 C51 CONECT H22 1 C51 CONECT H23 1 C50 CONECT H24 1 C50 CONECT H25 1 C49 CONECT H26 1 C49 CONECT H27 1 C48 CONECT H28 1 C48 CONECT H29 1 C47 CONECT H30 1 C47 CONECT H31 1 C46 CONECT H32 1 C46 CONECT H33 1 C45 CONECT H34 1 C45 CONECT H35 1 C44 CONECT H36 1 C44 CONECT H37 1 C43 CONECT H38 1 C43 CONECT H39 1 C42 CONECT H40 1 C42 CONECT H41 1 C40 CONECT H42 1 N34 CONECT H43 1 N11 CONECT H44 1 N11 CONECT H46 1 O18 CONECT H47 1 O21 CONECT H48 1 O9 CONECT H49 1 O30 CONECT H50 1 O31 CONECT H51 1 O8 CONECT H52 1 O41 END HET 24G 103 HETSYN 24G (2R,3R,4R,5S,6R)-3-amino-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)- HETSYN 2 24G 5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydro HETSYN 3 24G xytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy} HETSYN 4 24G (hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tet HETSYN 5 24G rahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoate HETNAM 24G uridine-5'-diphosphate-3-O-(R-3-hydroxymyristoyl)-gluco HETNAM 2 24G samine FORMUL 24G C29 H51 N3 O18 P2 RESIDUE 24H 35 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 O6 N1 CONECT C8 3 N7 N9 H8 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C4 C2 CONECT N9 3 C4 C8 CAJ CONECT CAJ 4 N9 CAS HAJ HAJA CONECT CAS 4 CAJ CAH OAN HAS CONECT CAH 4 CAS OAD HAH HAHA CONECT OAD 2 CAH HOAD CONECT OAN 2 CAS CAI CONECT CAI 4 OAN PAU HAI HAIA CONECT PAU 4 CAI OAE OAF OAC CONECT OAE 1 PAU CONECT OAF 2 PAU HOAF CONECT OAC 2 PAU HOAC CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAS 1 CAS CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HOAD 1 OAD CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HOAF 1 OAF CONECT HOAC 1 OAC END HET 24H 35 HETNAM 24H {[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(h HETNAM 2 24H ydroxymethyl)ethoxy]methyl}phosphonic acid FORMUL 24H C9 H14 N5 O6 P1 RESIDUE 24I 37 CONECT O5 1 C14 CONECT C14 3 O5 O6 C13 CONECT O6 2 C14 H6 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C10 H121 H122 CONECT C10 4 C12 C9 C7 H10 CONECT C9 3 C10 O4 O3 CONECT O4 2 C9 H4 CONECT O3 1 C9 CONECT C7 4 C10 P1 H7C1 H7C2 CONECT P1 4 C7 O1 O2 C6 CONECT O1 1 P1 CONECT O2 2 P1 H20 CONECT C6 4 P1 C8 H6C1 H6C2 CONECT C8 3 C6 C5 C4 CONECT C5 3 C8 C3 H5 CONECT C3 3 C5 C1 H3 CONECT C4 3 C8 C2 HA CONECT C2 3 C4 C1 H2 CONECT C1 3 C3 C2 I CONECT I 1 C1 CONECT H6 1 O6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H10 1 C10 CONECT H4 1 O4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H20 1 O2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HA 1 C4 CONECT H2 1 C2 END HET 24I 37 HETNAM 24I (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANE HETNAM 2 24I DIOIC ACID FORMUL 24I C13 H16 I1 O6 P1 RESIDUE 24K 52 CONECT C01 4 C02 H013 H012 H011 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H032 H031 CONECT C04 4 C03 N05 H042 H041 CONECT N05 3 C04 C06 H051 CONECT C06 3 N05 N07 N19 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 H081 CONECT C09 3 C08 C10 C20 CONECT C10 3 C09 N11 N19 CONECT N11 3 C10 C12 H111 CONECT C12 4 N11 C13 C18 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 O16 C17 H151 CONECT O16 2 C15 H161 CONECT C17 4 C15 C18 H172 H171 CONECT C18 4 C12 C17 H181 H182 CONECT N19 2 C06 C10 CONECT C20 3 C09 C21 N25 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 N25 H241 CONECT N25 2 C20 C24 CONECT H013 1 C01 CONECT H012 1 C01 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H032 1 C03 CONECT H031 1 C03 CONECT H042 1 C04 CONECT H041 1 C04 CONECT H051 1 N05 CONECT H081 1 C08 CONECT H111 1 N11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 O16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 END HET 24K 52 HETNAM 24K trans-4-{[2-(butylamino)-5-(pyridin-2-yl)pyrimidin-4-yl HETNAM 2 24K ]amino}cyclohexanol FORMUL 24K C19 H27 N5 O1 RESIDUE 24L 71 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 O18 CONECT C6 4 C5 C7 C12 C17 CONECT C7 3 C6 C8 O10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 O19 CONECT O10 2 C7 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C6 C11 C13 CONECT C13 3 C12 C14 O20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O21 CONECT C16 3 C11 C15 C23 CONECT C17 4 C6 H17 H17A H17B CONECT O18 1 C5 CONECT O19 2 C9 HO19 CONECT O20 2 C13 HO20 CONECT O21 2 C15 C22 CONECT C22 4 O21 H22 H22A H22B CONECT C23 3 C16 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 C36 CONECT C29 3 C28 C30 C33 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C37 CONECT C32 3 C27 C31 H32 CONECT C33 3 C29 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C28 C35 H36 CONECT C37 4 C31 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 3 C39 O41 O42 CONECT O41 2 C40 H41 CONECT O42 1 C40 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HO19 1 O19 CONECT HO20 1 O20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H8 1 C8 CONECT H41 1 O41 END HET 24L 71 HETNAM 24L 4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-meth HETNAM 2 24L yl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}am HETNAM 3 24L ino)methyl]naphthalen-2-yl}butanoic acid FORMUL 24L C32 H29 N1 O9 RESIDUE 24M 39 CONECT N1 3 C3 HN1 H2 CONECT C3 4 N1 C5 C36 H3 CONECT C5 4 C3 O7 C9 H5 CONECT O7 2 C5 HO7 CONECT C9 4 C5 C11 C19 H9 CONECT C11 4 C9 C13 C22 H11 CONECT C13 4 C11 C16 H131 H132 CONECT C16 4 C13 C19 H161 H162 CONECT C19 4 C9 C16 H191 H192 CONECT C22 3 C11 O23 OXT CONECT O23 1 C22 CONECT C36 4 C3 C39 H361 H362 CONECT C39 4 C36 C41 C45 H39 CONECT C41 4 C39 H411 H412 H413 CONECT C45 4 C39 H451 H452 H453 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H2 1 N1 CONECT OXT 2 C22 HXT CONECT HXT 1 OXT END HET 24M 39 HETNAM 24M (1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]cyc HETNAM 2 24M lopentanecarboxylic acid FORMUL 24M C12 H23 N1 O3 RESIDUE 24O 38 CONECT N 3 C41 H39 H2 CONECT C41 4 N C43 C92 H41 CONECT C43 4 C41 O45 C47 H43 CONECT O45 2 C43 H45 CONECT C47 4 C43 C49 C55 H47 CONECT C49 4 C47 C51 C59 H49 CONECT C51 4 C49 C54 H511 H512 CONECT C54 3 C51 C55 O58 CONECT C55 4 C47 C54 H551 H552 CONECT O58 1 C54 CONECT C59 3 C49 O60 OXT CONECT O60 1 C59 CONECT C92 4 C41 C95 H921 H922 CONECT C95 4 C92 C97 C98 H95 CONECT C97 4 C95 H971 H972 H973 CONECT C98 4 C95 H981 H982 H983 CONECT H39 1 N CONECT H41 1 C41 CONECT H43 1 C43 CONECT H45 1 O45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H95 1 C95 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H2 1 N CONECT OXT 2 C59 HXT CONECT HXT 1 OXT END HET 24O 38 HETNAM 24O (1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4- HETNAM 2 24O oxocyclopentanecarboxylic acid FORMUL 24O C12 H21 N1 O4 RESIDUE 24P 41 CONECT CAB 3 CAA CAC HAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAB CAD CAG CONECT CAG 4 CAC CAH HAG HAGA CONECT CAH 3 CAG CAM CAI CONECT CAM 3 CAH CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAL CAJ OAN CONECT OAN 2 CAK CAO CONECT CAO 4 OAN CAP HAO HAOA CONECT CAP 4 CAO CAQ NAT HAP CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR NAT HAS HASA CONECT NAT 3 CAP CAS HNAT CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAT 1 NAT END HET 24P 41 HETNAM 24P (2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine FORMUL 24P C18 H21 N1 O1 RESIDUE 24Q 67 CONECT C10 3 C09 C11 H101 CONECT C17 3 N16 C18 C19 CONECT C20 3 C21 C19 H201 CONECT C21 3 C20 C22 C30 CONECT C22 3 C21 C18 H221 CONECT C24 3 C26 C23 C27 CONECT C26 3 C24 C25 H261 CONECT C28 3 C27 C29 H281 CONECT C01 4 C02 C06 H011 H012 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 C07 H031 CONECT C04 4 C03 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C01 C05 H061 H062 CONECT C07 4 C03 C08 H071 H072 CONECT C08 3 C07 C09 N13 CONECT C09 3 C10 C08 H091 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 N13 C14 CONECT N13 2 C08 C12 CONECT C14 3 C12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C17 C14 H161 CONECT C18 3 C17 C22 C23 CONECT C19 3 C17 C20 H191 CONECT C23 4 C24 C18 H231 H232 CONECT C25 3 C26 C29 H251 CONECT C27 3 C24 C28 H271 CONECT C29 3 C28 C25 H291 CONECT C30 3 C21 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 S33 H1 CONECT S33 4 N32 O34 O35 C36 CONECT O34 1 S33 CONECT O35 1 S33 CONECT C36 4 S33 H361 H362 H363 CONECT H101 1 C10 CONECT H201 1 C20 CONECT H221 1 C22 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H091 1 C09 CONECT H111 1 C11 CONECT H161 1 N16 CONECT H191 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H271 1 C27 CONECT H291 1 C29 CONECT H1 1 N32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET 24Q 67 HETNAM 24Q 6-(cyclohexylmethyl)-N-[4-(methylsulfonylcarbamoyl)-2-( HETNAM 2 24Q phenylmethyl)phenyl]pyridine-2-carboxamide FORMUL 24Q C28 H31 N3 O4 S1 RESIDUE 24S 44 CONECT C1 4 C2 O5 NAL H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT NAL 3 C1 CAM HNAL CONECT CAM 3 NAL NAN SAO CONECT NAN 3 CAM NAP HNAN CONECT SAO 1 CAM CONECT NAP 2 NAN CAQ CONECT CAQ 3 NAP CAR HAQ CONECT CAR 3 CAQ CAS CAW CONECT CAS 3 CAR CAT NAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAR CAV HAW CONECT NAX 3 CAS OAY OAZ CONECT OAY 1 NAX CONECT OAZ 1 NAX CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HNAL 1 NAL CONECT HNAN 1 NAN CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW END HET 24S 44 HETSYN 24S 2-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic HETSYN 2 24S arbazone HETNAM 24S N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbon HETNAM 2 24S othioyl)-beta-D-glucopyranosylamine FORMUL 24S C14 H18 N4 O7 S1 RESIDUE 24T 13 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 N CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CM CONECT C5 3 S1 C4 H5 CONECT N 3 C2 HN1 HN2 CONECT CM 4 C4 HM1 HM2 HM3 CONECT H5 1 C5 CONECT HN1 1 N CONECT HN2 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET 24T 13 HETNAM 24T 2-AMINO-4-METHYLTHIAZOLE FORMUL 24T C4 H6 N2 S1 RESIDUE 24U 47 CONECT C17 4 C33 H17 H17A H17B CONECT C33 4 C17 C15 H33 H33A CONECT C15 4 C33 C14 H15 H15A CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C21 C29 CONECT C21 3 C28 N47 N46 CONECT N47 2 C21 HN47 CONECT N46 3 C21 HN46 HN4A CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN47 1 N47 CONECT HN46 1 N46 CONECT HN4A 1 N46 CONECT H29 1 C29 CONECT H30 1 C30 END HET 24U 47 HETNAM 24U 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide FORMUL 24U C17 H24 N4 O2 RESIDUE 24V 57 CONECT N1 2 C02 C2 CONECT C10 4 N03 C11 C14 H1 CONECT C13 4 C12 C14 H2 H3 CONECT C17 3 N05 C18 H4 CONECT C20 3 C16 C19 H5 CONECT C21 4 C22 N06 H6 H7 CONECT C22 4 C21 N07 H8 H9 CONECT C24 4 N06 C23 H10 H11 CONECT C02 3 N1 C03 H12 CONECT C03 3 C02 C04 N03 CONECT C04 3 C03 C05 C06 CONECT C05 3 C04 C2 H13 CONECT C06 3 C04 C07 C09 CONECT C07 3 C06 N01 H14 CONECT N01 2 C07 C08 CONECT C08 3 N01 N02 N04 CONECT N02 2 C08 C09 CONECT C09 3 C06 N02 N03 CONECT N03 3 C10 C03 C09 CONECT C11 4 C10 C12 H15 H16 CONECT C12 4 C13 C11 H17 H18 CONECT C14 4 C10 C13 H19 H20 CONECT N04 3 C08 C16 H21 CONECT C16 3 C20 N04 N05 CONECT N05 2 C17 C16 CONECT C18 3 C17 C19 N06 CONECT C19 3 C20 C18 H22 CONECT N06 3 C21 C24 C18 CONECT N07 3 C22 C23 H23 CONECT C23 4 C24 N07 H25 H26 CONECT C2 3 N1 C05 H27 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C02 CONECT H13 1 C05 CONECT H14 1 C07 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 N04 CONECT H22 1 C19 CONECT H23 1 N07 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C2 END HET 24V 57 HETNAM 24V 9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4, HETNAM 2 24V 5]pyrrolo[1,2-d]pyrimidin-2-amine FORMUL 24V C23 H26 N8 RESIDUE 24W 23 CONECT CAG 4 NAH CAJ H1 H2 CONECT NAH 3 CAG CAE H3 CONECT CAE 4 NAH CAF H5 H6 CONECT CAF 4 CAE CAK H7 H8 CONECT CAK 3 CAF CAJ CAI CONECT CAJ 3 CAG CAK CAD CONECT CAD 3 CAJ CAB H9 CONECT CAB 3 CAD CAC H10 CONECT CAC 3 CAB CAI H11 CONECT CAI 3 CAK CAC NAA CONECT NAA 3 CAI H12 H13 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 NAH CONECT H5 1 CAE CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAF CONECT H9 1 CAD CONECT H10 1 CAB CONECT H11 1 CAC CONECT H12 1 NAA CONECT H13 1 NAA END HET 24W 23 HETNAM 24W 1,2,3,4-tetrahydroisoquinolin-5-amine FORMUL 24W C9 H12 N2 RESIDUE 24X 64 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 N2 CONECT C7 4 N2 C24 H71 H72 CONECT N2 3 C6 C7 HN2 CONECT C8 3 C17 C29 C27 CONECT C17 3 C8 C21 H17 CONECT C21 3 C17 C23 H21 CONECT C23 3 C21 C26 C10 CONECT C26 3 C23 C29 H26 CONECT C29 3 C8 C26 C9 CONECT C9 3 C29 O2 O1 CONECT O2 1 C9 CONECT O1 2 C9 HO1 CONECT C10 3 C23 N3 O4 CONECT N3 3 C10 C11 HN3 CONECT O4 1 C10 CONECT C11 4 N3 C18 H111 H112 CONECT C18 4 C11 C12 C13 H18 CONECT C12 4 C18 H121 H122 H123 CONECT C13 4 C18 H131 H132 H133 CONECT C14 3 C3 N4 N5 CONECT N4 3 C14 HN41 HN42 CONECT N5 2 C14 HN5 CONECT C15 3 C19 C30 H15 CONECT C19 3 C15 C22 C20 CONECT C22 3 C19 C24 H22 CONECT C24 3 C7 C22 C27 CONECT C27 3 C8 C24 C30 CONECT C30 3 C15 C27 H30 CONECT C16 3 C20 H161 H162 CONECT C20 3 C19 C16 H20 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H30 1 C30 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H26 1 C26 CONECT HO1 1 O1 CONECT HN3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET 24X 64 HETNAM 24X 2'-((5-CARBAMIMIDOYLPYRIDIN-2-YLAMINO)METHYL)-4-(ISOBUT HETNAM 2 24X YLCARBAMOYL)-4'-VINYLBIPHENYL-2-CARBOXYLIC ACID FORMUL 24X C27 H29 N5 O3 RESIDUE 24Y 40 CONECT CL 1 C9 CONECT C9 3 CL C8 C10 CONECT C8 3 C9 C7 H1 CONECT C10 3 C9 O N2 CONECT O 1 C10 CONECT N2 3 C10 C11 H15 CONECT C11 3 N2 C7 H2 CONECT C7 3 C8 C11 C6 CONECT C6 3 C7 N3 N1 CONECT N3 2 C6 C12 CONECT C12 3 N3 C13 N4 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H4 CONECT C17 3 C18 C16 H5 CONECT C16 3 C17 C15 H6 CONECT C15 3 C16 C14 H7 CONECT C14 3 C13 C15 H8 CONECT N4 2 C12 N1 CONECT N1 3 C6 N4 C5 CONECT C5 3 N1 C1 N CONECT C1 3 C5 C C2 CONECT C 4 C1 H9 H10 H11 CONECT N 2 C5 C4 CONECT C4 3 N C3 H12 CONECT C3 3 C4 C2 H13 CONECT C2 3 C1 C3 H14 CONECT H1 1 C8 CONECT H2 1 C11 CONECT H4 1 C18 CONECT H5 1 C17 CONECT H6 1 C16 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C CONECT H10 1 C CONECT H11 1 C CONECT H12 1 C4 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 N2 END HET 24Y 40 HETNAM 24Y 3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4- HETNAM 2 24Y triazol-5-yl]pyridin-2(1H)-one FORMUL 24Y C19 H14 Cl1 N5 O1 RESIDUE 24Z 46 CONECT N01 3 C08 C13 HN01 CONECT N02 3 C12 H102 H202 CONECT N03 2 C15 C16 CONECT N04 3 C10 C19 HN04 CONECT N05 3 C11 O26 O27 CONECT C06 3 C07 C11 H06 CONECT C07 3 C06 C08 C12 CONECT C08 3 N01 C07 C09 CONECT C09 3 C08 C10 H09 CONECT C10 3 N04 C09 C11 CONECT C11 3 N05 C06 C10 CONECT C12 3 N02 C07 O23 CONECT C13 4 N01 C14 H113 H213 CONECT C14 3 C13 C15 C18 CONECT C15 3 N03 C14 H15 CONECT C16 3 N03 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 4 N04 C20 H119 H219 CONECT C20 4 C19 C21 H120 H220 CONECT C21 4 C20 C22 H121 H221 CONECT C22 3 C21 O24 O25 CONECT O23 1 C12 CONECT O24 2 C22 H19 CONECT O25 1 C22 CONECT O26 1 N05 CONECT O27 1 N05 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT HN04 1 N04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H19 1 O24 END HET 24Z 46 HETNAM 24Z 4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]ph HETNAM 2 24Z enyl}amino)butanoic acid FORMUL 24Z C17 H19 N5 O5 RESIDUE 250 37 CONECT O1 1 S1 CONECT S1 4 O1 O2 O3 C1 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT C1 4 S1 C2 H11 H12 CONECT C2 4 C1 O4 C3 H2 CONECT O4 2 C2 HO4 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C7 C4 CONECT C7 4 N1 C6 H71 H72 CONECT C6 4 C7 N2 H61 H62 CONECT N2 3 C6 C5 C8 CONECT C5 4 N2 C4 H51 H52 CONECT C4 4 N1 C5 H41 H42 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 O5 H91 H92 CONECT O5 2 C9 HO5 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO5 1 O5 END HET 250 37 HETNAM 250 (2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop HETNAM 2 250 ane-1-sulfonic acid FORMUL 250 C9 H20 N2 O5 S1 RESIDUE 251 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 3 C3 C13 N16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 C17 CONECT N16 3 C12 C15 C28 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C28 4 N16 C29 H281 H282 CONECT C29 3 C28 N32 O33 CONECT N32 3 C29 C34 HN32 CONECT O33 1 C29 CONECT C34 3 N32 N35 N36 CONECT N35 2 C34 HN35 CONECT N36 3 C34 H361 H362 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN32 1 N32 CONECT HN35 1 N35 CONECT H361 1 N36 CONECT H362 1 N36 END HET 251 42 HETNAM 251 N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)a HETNAM 2 251 cetamide FORMUL 251 C19 H18 N4 O1 RESIDUE 252 40 CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT CAI 4 CAA CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO P1P P1R OAD CONECT P1P 4 CAP OAE OAF OAB CONECT OAE 2 P1P HOAE CONECT OAF 2 P1P HOAF CONECT OAB 1 P1P CONECT P1R 4 CAP OAG OAH OAC CONECT OAG 2 P1R HOAG CONECT OAH 1 P1R CONECT OAC 2 P1R HOAC CONECT OAD 2 CAP HOAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAC 1 OAC CONECT HOAD 1 OAD END HET 252 40 HETNAM 252 (1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID) FORMUL 252 C9 H22 O7 P2 RESIDUE 253 43 CONECT C1 4 O2 H11 H12 H13A CONECT O2 2 C1 C3 CONECT C3 3 O2 C23 C4 CONECT C23 3 C3 O24 C22 CONECT O24 2 C23 C25 CONECT C25 4 O24 H251 H252 H253 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C11 C5 CONECT C11 3 C21 C12 C8 CONECT C12 3 C11 C19 C13 CONECT C19 3 C12 N20 C17 CONECT N20 2 C19 C9 CONECT C17 3 C19 C18 C15 CONECT C18 4 C17 H181 H182 H183 CONECT C15 3 C17 N16 C14 CONECT N16 3 C15 H161 H162 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT C8 3 C11 C9 C7 CONECT C9 3 N20 C8 N1 CONECT N1 3 C9 HN11 HN12 CONECT C7 3 C8 N6 H7 CONECT N6 2 C7 C5 CONECT C5 3 C21 N6 C4 CONECT C4 3 C3 C5 H4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H22 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H7 1 C7 CONECT H4 1 C4 END HET 253 43 HETNAM 253 10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine- HETNAM 2 253 3,6-diamine FORMUL 253 C19 H18 N4 O2 RESIDUE 254 57 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C11 C9 CONECT C11 3 C2 C10 H11 CONECT C15 3 C16 C20 C14 CONECT C16 4 C15 C17 C23 C24 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C25 C26 CONECT C20 3 C15 C19 C21 CONECT C23 4 C16 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT C25 4 C19 H251 H252 H253 CONECT C26 4 C19 H261 H262 H263 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C13 3 C14 C22 C12 CONECT C14 3 C15 C13 H14 CONECT C21 3 C20 C22 H21 CONECT C22 3 C13 C21 H22 CONECT C12 3 C7 C13 N1 CONECT N1 2 C12 O3 CONECT O3 2 N1 HO3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO3 1 O3 END HET 254 57 HETSYN 254 SR11254 HETNAM 254 6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO HETNAM 2 254 -NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID FORMUL 254 C26 H27 N1 O3 RESIDUE 255 55 CONECT O25 1 S31 CONECT S31 4 O25 O26 N24 C20 CONECT O26 1 S31 CONECT N24 3 S31 C30 HN24 CONECT C30 4 N24 C01 C02 C03 CONECT C01 4 C30 H011 H012 H013 CONECT C02 4 C30 H021 H022 H023 CONECT C03 4 C30 H031 H032 H033 CONECT C20 3 S31 C13 C12 CONECT C13 3 C20 C11 H13 CONECT C11 3 C13 C17 H11 CONECT C17 3 C11 C10 C18 CONECT C10 3 C17 C12 H10 CONECT C12 3 C20 C10 H12 CONECT C18 3 C17 C15 C16 CONECT C15 3 C18 N22 H15 CONECT N22 2 C15 C28 CONECT C28 3 N22 C14 C29 CONECT C14 3 C28 C06 H14 CONECT C06 3 C14 C09 H06 CONECT C09 3 C06 C27 H09 CONECT C27 3 C09 C29 N23 CONECT C29 3 C28 C27 C16 CONECT C16 3 C18 C29 H16 CONECT N23 3 C27 C19 HN23 CONECT C19 3 N23 N21 C08 CONECT N21 2 C19 C07 CONECT C07 3 N21 C04 H07 CONECT C04 3 C07 C05 H04 CONECT C05 3 C04 C08 H05 CONECT C08 3 C19 C05 H08 CONECT HN24 1 N24 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H023 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H033 1 C03 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H16 1 C16 CONECT HN23 1 N23 CONECT H07 1 C07 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H08 1 C08 END HET 255 55 HETNAM 255 N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]be HETNAM 2 255 nzenesulfonamide FORMUL 255 C24 H24 N4 O2 S1 RESIDUE 256 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 S10 H7 CONECT C8 3 C7 O9 O13 CONECT O9 2 C8 H9 CONECT S10 4 C7 O12 O14 O15 CONECT O12 2 S10 H12 CONECT O13 1 C8 CONECT O14 1 S10 CONECT O15 1 S10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 O9 CONECT H12 1 O12 END HET 256 22 HETSYN 256 RU79256 HETNAM 256 PHENYL(SULFO)ACETIC ACID FORMUL 256 C8 H8 O5 S1 RESIDUE 258 19 CONECT CAE 3 CAC CAJ HAE CONECT CAC 3 CAE CAB HAC CONECT CAB 3 CAC CAD HAB CONECT CAD 3 CAB CAF HAD CONECT CAF 3 CAD CAJ HAF CONECT CAJ 3 CAE CAF OAI CONECT OAI 2 CAJ CAH CONECT CAH 4 OAI CAG HAH1 HAH2 CONECT CAG 4 CAH CLAA HAG1 HAG2 CONECT CLAA 1 CAG CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG END HET 258 19 HETNAM 258 (2-chloroethoxy)benzene FORMUL 258 C8 H9 Cl1 O1 RESIDUE 259 18 CONECT CAA 4 SAH HAA1 HAA2 HAA3 CONECT SAH 2 CAA CAI CONECT CAI 3 SAH CAD CAE CONECT CAD 3 CAI CAF HAD CONECT CAF 3 CAD CAJ HAF CONECT CAJ 3 CAF NAK CAG CONECT NAK 3 CAJ OAC OAB CONECT OAC 1 NAK CONECT OAB 1 NAK CONECT CAG 3 CAJ CAE HAG CONECT CAE 3 CAI CAG HAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAE 1 CAE END HET 259 18 HETNAM 259 1-(methylsulfanyl)-4-nitrobenzene FORMUL 259 C7 H7 N1 O2 S1 RESIDUE 25A 105 CONECT O1P 2 P H1P CONECT P 4 O1P O2P O3P O5' CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' P1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C6 C2 CONECT P1 4 O2' OBP OCP OF' CONECT OBP 2 P1 H11P CONECT OCP 1 P1 CONECT OF' 2 P1 CF' CONECT CF' 4 OF' CE' H151 H152 CONECT CE' 4 CF' OE' CD' H14' CONECT OE' 2 CE' CB' CONECT CB' 4 OE' N19 CC' H11' CONECT N19 3 CB' C18 C14 CONECT C18 3 N19 N17 H18 CONECT N17 2 C18 C15 CONECT C15 3 N17 C14 C16 CONECT C14 3 N19 C15 N13 CONECT N13 2 C14 C12 CONECT C12 3 N13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 C15 N11 N16 CONECT N16 3 C16 H161 H162 CONECT CC' 4 CB' OC' CD' H12' CONECT OC' 2 CC' P2 CONECT CD' 4 CE' CC' OD' H13' CONECT OD' 2 CD' H1 CONECT P2 4 OC' OLP OMP OP' CONECT OLP 2 P2 H21P CONECT OMP 1 P2 CONECT OP' 2 P2 CP' CONECT CP' 4 OP' CO' H251 H252 CONECT CO' 4 CP' OO' CN' H24' CONECT OO' 2 CO' CL' CONECT CL' 4 OO' N29 CM' H21' CONECT N29 3 CL' C28 C24 CONECT C28 3 N29 N27 H28 CONECT N27 2 C28 C25 CONECT C25 3 N27 C24 C26 CONECT C24 3 N29 C25 N23 CONECT N23 2 C24 C22 CONECT C22 3 N23 N21 H22 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 N26 CONECT N26 3 C26 H261 H262 CONECT CM' 4 CL' OM' CN' H22' CONECT OM' 2 CM' H5 CONECT CN' 4 CO' CM' ON' H23' CONECT ON' 2 CN' H4 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 CONECT H11P 1 OBP CONECT H151 1 CF' CONECT H152 1 CF' CONECT H14' 1 CE' CONECT H11' 1 CB' CONECT H18 1 C18 CONECT H12 1 C12 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H12' 1 CC' CONECT H13' 1 CD' CONECT H1 1 OD' CONECT H21P 1 OLP CONECT H251 1 CP' CONECT H252 1 CP' CONECT H24' 1 CO' CONECT H21' 1 CL' CONECT H28 1 C28 CONECT H22 1 C22 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H22' 1 CM' CONECT H5 1 OM' CONECT H23' 1 CN' CONECT H4 1 ON' END HET 25A 105 HETNAM 25A 5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADEN HETNAM 2 25A OSINE FORMUL 25A C30 H38 N15 O19 P3 RESIDUE 25B 68 CONECT O38 1 S29 CONECT S29 4 O38 O37 C29 C37 CONECT O37 1 S29 CONECT C29 3 S29 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C37 4 S29 C10 H37 H37A CONECT C10 4 C37 C11 H10 H10A CONECT C11 4 C10 C20 N12 H11 CONECT C20 4 C11 C21 H20 H20A CONECT C21 4 C20 C23 H21 H21A CONECT C23 4 C21 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 O39 C14 CONECT O39 1 C13 CONECT C14 4 C13 C15 C19 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C14 C18 C39 H19 CONECT C39 3 C19 O41 C40 CONECT O41 1 C39 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C45 3 C40 C44 H45 CONECT C44 3 C45 C43 H44 CONECT C43 3 C44 CL22 C42 CONECT CL22 1 C43 CONECT C42 3 C41 C43 H42 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H41 1 C41 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H42 1 C42 END HET 25B 68 HETSYN 25B (1R,2R)-2-(4-chlorobenzoyl)-N-((S,E)-1-(phenylsulfonyl) HETSYN 2 25B hept-1-en-3-yl)cyclohexanecarboxamide HETNAM 25B (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phen HETNAM 2 25B ylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide FORMUL 25B C27 H34 Cl1 N1 O4 S1 RESIDUE 25D 72 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C37 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 4 C4 H5 H5A H5B CONECT C6 3 C4 N7 C35 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 3 N10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C19 C21 CONECT C21 3 C20 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 C26 C32 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C24 C27 C31 H26 CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C26 C30 H31 H31A CONECT C32 3 C24 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 HO34 CONECT C35 3 C6 C36 C37 CONECT C36 4 C35 H36 H36A H36B CONECT C37 3 C2 C35 H37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HN7 1 N7 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO34 1 O34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 END HET 25D 72 HETNAM 25D 2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]a HETNAM 2 25D mino}naphthalen-2-yl)carbonyl]-D-alanine FORMUL 25D C30 H35 N3 O4 RESIDUE 25E 43 CONECT C1 4 C2 O5 NAL H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT NAL 3 C1 CAM HNAL CONECT CAM 3 NAL NAN SAO CONECT NAN 3 CAM NAP HNAN CONECT SAO 1 CAM CONECT NAP 2 NAN CAQ CONECT CAQ 3 NAP CAR HAQ CONECT CAR 3 CAQ CAS CAW CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV OAX CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAR CAV HAW CONECT OAX 2 CAU HOAX CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HNAL 1 NAL CONECT HNAN 1 NAN CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HOAX 1 OAX END HET 25E 43 HETSYN 25E 4-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem HETSYN 2 25E icarbazone HETNAM 25E N-({(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazino}carb HETNAM 2 25E onothioyl)-beta-D-glucopyranosylamine FORMUL 25E C14 H19 N3 O6 S1 RESIDUE 25F 27 CONECT C 3 BR C1 C5 CONECT N 2 C6 C7 CONECT O 1 C13 CONECT BR 1 C CONECT C1 3 C C2 H1 CONECT N1 3 C6 C13 HN1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C6 3 N N1 C3 CONECT C7 3 N C8 C12 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 O N1 C8 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET 25F 27 HETNAM 25F 2-(4-bromophenyl)-3,4-dihydroquinazolin-4-one FORMUL 25F C14 H9 Br1 N2 O1 RESIDUE 25G 62 CONECT C10 3 C09 C11 H101 CONECT C17 3 N16 C18 C19 CONECT C20 3 C21 C19 H201 CONECT C21 3 C20 C22 C30 CONECT C22 3 C21 C18 H221 CONECT C24 3 C26 C23 C27 CONECT C26 3 C24 C25 H261 CONECT C28 3 C27 C29 H281 CONECT C01 4 C02 C06 H012 H011 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 C07 H031 CONECT C04 4 C03 C05 H042 H041 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C01 C05 H061 H062 CONECT C07 4 C03 C08 H071 H072 CONECT C08 3 C07 C09 N13 CONECT C09 3 C10 C08 H091 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 N13 C14 CONECT N13 2 C08 C12 CONECT C14 3 C12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C17 C14 H161 CONECT C18 3 C17 C22 C23 CONECT C19 3 C17 C20 H191 CONECT C23 4 C24 C18 H232 H231 CONECT C25 3 C26 C29 H251 CONECT C27 3 C24 C28 H271 CONECT C29 3 C28 C25 H291 CONECT C30 3 C21 N31 N32 CONECT N31 3 C30 N34 H1 CONECT N32 2 C30 N33 CONECT N33 2 N32 N34 CONECT N34 2 N31 N33 CONECT H101 1 C10 CONECT H201 1 C20 CONECT H221 1 C22 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H012 1 C01 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H042 1 C04 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H091 1 C09 CONECT H111 1 C11 CONECT H161 1 N16 CONECT H191 1 C19 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H271 1 C27 CONECT H291 1 C29 CONECT H1 1 N31 END HET 25G 62 HETNAM 25G N-[2-benzyl-4-(1H-tetrazol-5-yl)phenyl]-6-(cyclohexylme HETNAM 2 25G thyl)pyridine-2-carboxamide FORMUL 25G C27 H28 N6 O1 RESIDUE 25H 34 CONECT N1 3 C6 C2 HN1 CONECT C8 3 N7 N9 H8 CONECT C6 3 N1 C5 O6 CONECT N7 2 C8 C5 CONECT C5 3 C6 N7 C4 CONECT C2 3 N1 N3 N2 CONECT OAD 2 PAT HOAD CONECT PAT 4 OAD OAE OAC CAJ CONECT OAE 2 PAT HOAE CONECT OAC 1 PAT CONECT CAJ 4 PAT CAH HAJ HAJA CONECT CAH 4 CAJ OAN HAH HAHA CONECT OAN 2 CAH CAG CONECT CAG 4 OAN CAI HAG HAGA CONECT CAI 4 CAG N9 HAI HAIA CONECT N9 3 C8 CAI C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 HN2 HN2A CONECT O6 1 C6 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HN2 1 N2 CONECT HN2A 1 N2 END HET 25H 34 HETSYN 25H 9-(2-phosphonoethoxyethyl)guanine HETNAM 25H {2-[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]e HETNAM 2 25H thyl}phosphonic acid FORMUL 25H C9 H14 N5 O5 P1 RESIDUE 25K 37 CONECT C10 4 C9 H1 H2 H3 CONECT C9 3 C10 C8 N1 CONECT C8 3 C9 C7 H4 CONECT N1 2 C9 C11 CONECT C11 3 N1 N4 N2 CONECT N4 3 C11 N3 C7 CONECT N3 2 N4 C12 CONECT C12 3 N3 N2 H5 CONECT N2 2 C11 C12 CONECT C7 3 C8 N4 N CONECT N 3 C7 C6 C5 CONECT C6 4 N H6 H7 H8 CONECT C5 4 N C4 H9 H10 CONECT C4 3 C5 C3 C13 CONECT C3 3 C4 C2 H11 CONECT C2 3 C3 C1 H12 CONECT C13 3 C4 C14 H13 CONECT C14 3 C13 C1 H14 CONECT C1 3 C2 C14 C CONECT C 4 C1 H15 H16 H17 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C8 CONECT H5 1 C12 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C3 CONECT H12 1 C2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C END HET 25K 37 HETNAM 25K N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]py HETNAM 2 25K rimidin-7-amine FORMUL 25K C15 H17 N5 RESIDUE 25L 115 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PCU CONECT NAB 3 CBV HNAB HNAA CONECT NAC 3 CBW HNAC HNAD CONECT OAD 1 PCS CONECT OAE 1 PCT CONECT OAF 1 PCU CONECT OAG 1 PCV CONECT OAH 1 PCW CONECT OAK 2 CCF HOAK CONECT OAL 2 CCG HOAL CONECT OAM 2 PCT HOAM CONECT OAN 2 PCS HOAN CONECT OAO 2 PCS HOAO CONECT OAP 2 PCU HOAP CONECT OAQ 2 PCV HOAQ CONECT OAR 2 PCW HOAR CONECT CAT 3 NBC NBF HAT CONECT CAU 3 NBD NBG HAU CONECT CAW 3 NBI NCQ HAW CONECT CAX 3 NBJ NCR HAX CONECT CAY 4 OBK CCI HAY HAYA CONECT CBA 4 OBM CCJ HBA HBAA CONECT NBC 2 CAT CBV CONECT NBD 2 CAU CBW CONECT NBF 2 CAT CCB CONECT NBG 2 CAU CCC CONECT NBI 2 CAW CBY CONECT NBJ 2 CAX CBZ CONECT OBK 2 CAY PCT CONECT OBM 2 CBA PCV CONECT OBO 2 CCI CCN CONECT OBP 2 CCJ CCO CONECT OBQ 2 CCK PCV CONECT OBR 2 CCL PCU CONECT OBS 2 PCS PCW CONECT OBT 2 PCT PCW CONECT CBV 3 NAB NBC CBY CONECT CBW 3 NAC NBD CBZ CONECT CBY 3 NBI CBV CCB CONECT CBZ 3 NBJ CBW CCC CONECT CCB 3 NBF CBY NCQ CONECT CCC 3 NBG CBZ NCR CONECT CCF 4 OAK CCI CCK HCF CONECT CCG 4 OAL CCJ CCL HCG CONECT CCI 4 CAY OBO CCF HCI CONECT CCJ 4 CBA OBP CCG HCJ CONECT CCK 4 OBQ CCF CCN HCK CONECT CCL 4 OBR CCG CCO HCL CONECT CCN 4 OBO CCK NCQ HCN CONECT CCO 4 OBP CCL NCR HCO CONECT NCQ 3 CAW CCB CCN CONECT NCR 3 CAX CCC CCO CONECT PCS 4 OAD OAN OAO OBS CONECT PCT 4 OAE OAM OBK OBT CONECT PCU 4 O5' OAF OAP OBR CONECT PCV 4 OAG OAQ OBM OBQ CONECT PCW 4 OAH OAR OBS OBT CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HNAC 1 NAC CONECT HNAD 1 NAC CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HOAM 1 OAM CONECT HOAN 1 OAN CONECT HOAO 1 OAO CONECT HOAP 1 OAP CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HCF 1 CCF CONECT HCG 1 CCG CONECT HCI 1 CCI CONECT HCJ 1 CCJ CONECT HCK 1 CCK CONECT HCL 1 CCL CONECT HCN 1 CCN CONECT HCO 1 CCO END HET 25L 115 HETSYN 25L 2'-5'-oligoadenylate trimer HETNAM 25L [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R) HETNAM 2 25L -5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopuri HETNAM 3 25L n-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosp HETNAM 4 25L horyl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phospho HETNAM 5 25L ryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphory HETNAM 6 25L l] phosphono hydrogen phosphate FORMUL 25L C30 H40 N15 O25 P5 RESIDUE 25N 40 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 3 B03 C07 C19 CONECT C07 3 C06 C08 H3 CONECT C08 3 C07 C09 C13 CONECT C09 4 C08 C10 C11 C12 CONECT C10 4 C09 H4 H5 H6 CONECT C11 4 C09 H7 H8 H9 CONECT C12 4 C09 H10 H11 H12 CONECT C13 3 C08 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 4 C14 C16 C17 C18 CONECT C16 4 C15 H14 H15 H16 CONECT C17 4 C15 H17 H18 H19 CONECT C18 4 C15 H20 H21 H22 CONECT C19 3 C06 C14 H23 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C07 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C19 END HET 25N 40 HETNAM 25N (3,5-di-tert-butylphenyl)boronic acid FORMUL 25N C14 H23 B1 O2 RESIDUE 25O 28 CONECT C4 3 C5 C9 C3 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C11 3 N2 N3 N4 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C9 H4 CONECT C9 3 C4 C8 H5 CONECT C10 3 N1 N2 N CONECT N1 2 C10 C1 CONECT N2 2 C11 C10 CONECT C3 3 C4 N C2 CONECT N3 3 C11 H6 H7 CONECT C1 3 N1 C C2 CONECT C 4 C1 H8 H9 H10 CONECT N4 2 C11 N CONECT N 3 C10 C3 N4 CONECT C2 3 C3 C1 H11 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 N3 CONECT H7 1 N3 CONECT H8 1 C CONECT H9 1 C CONECT H10 1 C CONECT H11 1 C2 END HET 25O 28 HETNAM 25O 5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amin HETNAM 2 25O e FORMUL 25O C12 H11 N5 RESIDUE 25P 50 CONECT CAD 3 CAC CAE HAD CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CLAG CAA CONECT CLAG 1 CAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF OAH CONECT OAH 2 CAE CAI CONECT CAI 3 OAH CAN CAJ CONECT CAN 3 CAI CAM HAN CONECT CAM 3 CAN CAL HAM CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAM CAK OAO CONECT OAO 2 CAL CAP CONECT CAP 4 OAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR NAU HAQ CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS NAU HAT HATA CONECT NAU 3 CAQ CAT CAV CONECT CAV 4 NAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 3 CAX OBA OAZ CONECT OBA 1 CAY CONECT OAZ 1 CAY CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX END HET 25P 50 HETNAM 25P 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidi HETNAM 2 25P n-1-yl]butanoate FORMUL 25P C21 H23 Cl1 N1 O4 1- RESIDUE 25Q 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 N7 CONECT C6 3 C1 C5 H4 CONECT O23 1 C22 CONECT C22 3 O23 N24 C9 CONECT N24 3 C22 H5 H6 CONECT C9 3 C22 C10 C8 CONECT C10 3 C9 N21 N11 CONECT N21 3 C10 H7 H8 CONECT N11 3 C10 C12 C14 CONECT C12 3 N11 N13 C8 CONECT N13 2 C4 C12 CONECT C8 3 C9 C12 N7 CONECT N7 2 C5 C8 CONECT C14 3 N11 C19 C15 CONECT C19 3 C14 C18 H9 CONECT C18 3 C19 C17 H10 CONECT C17 3 C18 C16 H11 CONECT C16 3 C17 C15 O30 CONECT C15 3 C14 C16 H12 CONECT O30 2 C16 C35 CONECT C35 4 O30 H13 H14 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 N24 CONECT H6 1 N24 CONECT H7 1 N21 CONECT H8 1 N21 CONECT H9 1 C19 CONECT H10 1 C18 CONECT H11 1 C17 CONECT H12 1 C15 CONECT H13 1 C35 CONECT H14 1 C35 CONECT H15 1 C35 END HET 25Q 40 HETNAM 25Q 2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxalin HETNAM 2 25Q e-3-carboxamide FORMUL 25Q C18 H15 N5 O2 RESIDUE 25R 16 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C8 CONECT C6 3 N1 C5 H6 CONECT C7 4 C2 H7 H7A H7B CONECT C8 4 C5 H8 H8A H8B CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET 25R 16 HETNAM 25R 2,5-dimethylpyrazine FORMUL 25R C6 H8 N2 RESIDUE 25S 73 CONECT O1 1 C5 CONECT C5 3 O1 N1 C6 CONECT N1 3 C5 C4 H1 CONECT C4 3 N1 C3 C CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N H2 CONECT N 2 C2 C1 CONECT C1 3 N C HA CONECT C 3 C4 C1 H CONECT C6 4 C5 C24 N2 H6 CONECT C24 4 C6 C25 H241 H242 CONECT C25 3 C24 C28 C26 CONECT C28 3 C25 C29 C27 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C27 H32 CONECT C27 3 C28 C32 N5 CONECT N5 3 C27 C26 H5 CONECT C26 3 C25 N5 H26 CONECT N2 3 C6 C7 HB CONECT C7 3 N2 O C8 CONECT O 1 C7 CONECT C8 3 C7 C23 C9 CONECT C23 3 C8 F2 C22 CONECT F2 1 C23 CONECT C22 3 C23 C11 H22 CONECT C11 3 C22 C10 N3 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT N3 3 C11 C21 C12 CONECT C21 4 N3 C20 H211 H212 CONECT C20 4 C21 N4 H201 H202 CONECT N4 3 C20 C13 C14 CONECT C13 4 N4 C12 H131 H132 CONECT C12 4 N3 C13 H121 H122 CONECT C14 3 N4 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 F1 C16 CONECT F1 1 C17 CONECT C16 3 C17 F C15 CONECT F 1 C16 CONECT C15 3 C14 C16 H15 CONECT H1 1 N1 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H 1 C CONECT H2 1 C2 CONECT HA 1 C1 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HB 1 N2 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H5 1 N5 CONECT H9 1 C9 CONECT H22 1 C22 CONECT H10 1 C10 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H18 1 C18 END HET 25S 73 HETNAM 25S (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)pro HETNAM 2 25S pan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fl HETNAM 3 25S uorobenzamide FORMUL 25S C33 H29 F3 N6 O2 RESIDUE 25T 14 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 N CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 S1 C4 CM CONECT N 3 C2 HN1 HN2 CONECT CM 4 C5 HM1 HM2 HM3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN1 1 N CONECT HN2 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET 25T 14 HETNAM 25T 2-AMINO-5-METHYLTHIAZOLE FORMUL 25T C4 H7 N2 S1 1+ RESIDUE 25U 43 CONECT CAA 4 CAO H1 H2 H3 CONECT CAO 4 CAA C4 H4 H5 CONECT C4 3 CAO N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAD N1 CONECT NAD 3 C2 H6 H7 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAE C5 CONECT NAE 3 C6 H8 H9 CONECT C5 3 C4 C6 CAF CONECT CAF 2 C5 CAG CONECT CAG 2 CAF CBB CONECT CBB 4 CAG CAY H10 H11 CONECT CAY 3 CBB CAN CAM CONECT CAN 3 CAY CAX H12 CONECT CAM 3 CAY CAV H13 CONECT CAV 3 CAM CAL H14 CONECT CAL 3 CAV CAX H15 CONECT CAX 3 CAN CAL CAW CONECT CAW 3 CAX CAJ CAK CONECT CAJ 3 CAW NAO H16 CONECT NAO 2 CAJ CAI CONECT CAI 3 NAO NAP H17 CONECT NAP 2 CAI CAK CONECT CAK 3 CAW NAP H18 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 NAD CONECT H7 1 NAD CONECT H8 1 NAE CONECT H9 1 NAE CONECT H10 1 CBB CONECT H11 1 CBB CONECT H12 1 CAN CONECT H13 1 CAM CONECT H14 1 CAV CONECT H15 1 CAL CONECT H16 1 CAJ CONECT H17 1 CAI CONECT H18 1 CAK END HET 25U 43 HETNAM 25U 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}p HETNAM 2 25U yrimidine-2,4-diamine FORMUL 25U C19 H18 N6 RESIDUE 25V 38 CONECT O1 1 C1 CONECT C1 3 O1 C N CONECT C 4 C1 H1 H2 H3 CONECT N 3 C1 C2 H4 CONECT C2 3 N C17 C3 CONECT C17 3 C2 C16 H5 CONECT C16 3 C17 C15 H6 CONECT C15 3 C16 C4 H7 CONECT C4 3 C15 C3 C5 CONECT C3 3 C2 C4 H8 CONECT C5 3 C4 C14 C6 CONECT C14 3 C5 C13 C9 CONECT C13 3 C14 C12 H9 CONECT C12 3 C13 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H12 CONECT C9 3 C14 C10 N1 CONECT N1 3 C9 O C7 CONECT O 1 N1 CONECT C7 3 N1 C8 C6 CONECT C8 4 C7 H14 H15 H16 CONECT C6 3 C5 C7 H17 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 N CONECT H5 1 C17 CONECT H6 1 C16 CONECT H7 1 C15 CONECT H8 1 C3 CONECT H9 1 C13 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 C10 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C6 END HET 25V 38 HETNAM 25V N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide FORMUL 25V C18 H16 N2 O2 RESIDUE 25W 24 CONECT O1 2 C3 H1 CONECT O2 2 C4 H2 CONECT O3 2 C5 H3 CONECT C5 4 O3 C C4 H4 CONECT C 4 C5 N C1 H5 CONECT N 3 C H6 H7 CONECT C4 4 O2 C5 C3 H9 CONECT C3 4 O1 C4 C2 H10 CONECT C2 4 C3 O C1 H11 CONECT O 2 C2 H12 CONECT C1 4 C C2 H13 H14 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 C5 CONECT H5 1 C CONECT H6 1 N CONECT H7 1 N CONECT H9 1 C4 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 O CONECT H13 1 C1 CONECT H14 1 C1 END HET 25W 24 HETNAM 25W (1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol FORMUL 25W C6 H13 N1 O4 RESIDUE 25X 23 CONECT O2 1 S CONECT S 4 O2 O1 N2 N1 CONECT O1 1 S CONECT N2 3 S H1 H2 CONECT N1 3 S C3 H3 CONECT C3 4 N1 C1 H4 H5 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 C3 CONECT H5 1 C3 END HET 25X 23 HETNAM 25X 1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane FORMUL 25X C3 H5 B10 N2 O2 S1 RESIDUE 25Y 23 CONECT O2 1 S1 CONECT S1 4 O2 O1 N2 N1 CONECT O1 1 S1 CONECT N2 3 S1 H1 H2 CONECT N1 3 S1 C3 H3 CONECT C3 4 N1 C1 H4 H5 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 C3 CONECT H5 1 C3 END HET 25Y 23 HETNAM 25Y 1-(sulfamoylamino)methyl-1,7-dicarba-closo-dodecaborane FORMUL 25Y C3 H5 B10 N2 O2 S1 RESIDUE 25Z 37 CONECT C1 3 C2 C6 H1 CONECT F1 1 C7 CONECT N1 2 C10 C11 CONECT O1 1 C8 CONECT S1 2 C9 C10 CONECT C2 3 C1 C3 C7 CONECT F2 1 C7 CONECT N2 3 C10 C12 HN2 CONECT C3 3 C2 C4 H3 CONECT F3 1 C7 CONECT N3 3 C11 HN3 HN3A CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 F1 C2 F2 F3 CONECT C8 3 O1 C4 C9 CONECT C9 3 S1 C8 C11 CONECT C10 3 N1 S1 N2 CONECT C11 3 N1 N3 C9 CONECT C12 3 N2 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET 25Z 37 HETNAM 25Z [4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoro HETNAM 2 25Z methyl)phenyl]methanone FORMUL 25Z C17 H12 F3 N3 O1 S1 RESIDUE 260 15 CONECT BRAC 1 CAG CONECT CAG 4 BRAC CAJ HAG1 HAG2 CONECT CAJ 3 CAG CAH CAI CONECT CAH 3 CAJ FAA CAE CONECT FAA 1 CAH CONECT CAE 3 CAH CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAI HAF CONECT CAI 3 CAJ CAF FAB CONECT FAB 1 CAI CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF END HET 260 15 HETNAM 260 2-(bromomethyl)-1,3-difluorobenzene FORMUL 260 C7 H5 Br1 F2 RESIDUE 261 20 CONECT CAA 4 CAG HAA1 HAA2 HAA3 CONECT CAG 4 CAA OAH HAG1 HAG2 CONECT OAH 2 CAG CAJ CONECT CAJ 3 OAH CAF CAI CONECT CAF 3 CAJ CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAI HAE CONECT CAI 3 CAJ CAE OAB CONECT OAB 2 CAI HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAB 1 OAB END HET 261 20 HETNAM 261 2-ethoxyphenol FORMUL 261 C8 H10 O2 RESIDUE 262 20 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 O12 H7 CONECT O8 2 C5 P9 CONECT P9 4 O8 O10 O11 O14 CONECT O10 2 P9 H10 CONECT O11 2 P9 H11 CONECT O14 1 P9 CONECT O12 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 O10 CONECT H11 1 O11 END HET 262 20 HETSYN 262 RU78262 HETNAM 262 2-FORMYLPHENYL DIHYDROGEN PHOSPHATE FORMUL 262 C7 H7 O5 P1 RESIDUE 263 20 CONECT C4 3 C14 C7 H4 CONECT C14 3 C4 C5 C13 CONECT C5 3 C14 C6 H5 CONECT C6 3 C5 C11 H6 CONECT C11 3 C6 C7 H11 CONECT C7 3 C4 C11 C8 CONECT C8 4 C7 H81 H82 H83 CONECT C13 4 C14 N1 H131 H132 CONECT N1 2 C13 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 END HET 263 20 HETNAM 263 1-(azidomethyl)-3-methylbenzene FORMUL 263 C8 H9 N3 RESIDUE 264 18 CONECT CAF 3 CAD CAJ HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAE CAJ HAG CONECT CAJ 3 CAF CAG NAI CONECT NAI 3 CAJ CAH HAI CONECT CAH 4 NAI CAB HAH1 HAH2 CONECT CAB 2 CAH NAA CONECT NAA 1 CAB CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 NAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH END HET 264 18 HETNAM 264 (phenylamino)acetonitrile FORMUL 264 C8 H8 N2 RESIDUE 265 11 CONECT CAE 3 CAC CAG HAE CONECT CAC 3 CAE CAD HAC CONECT CAD 3 CAC SAF HAD CONECT SAF 2 CAD CAG CONECT CAG 3 CAE SAF NAH CONECT NAH 3 CAG OAB OAA CONECT OAB 1 NAH CONECT OAA 1 NAH CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD END HET 265 11 HETNAM 265 2-nitrothiophene FORMUL 265 C4 H3 N1 O2 S1 RESIDUE 266 19 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC SAG HAE1 HAE2 CONECT SAG 2 CAE CAF CONECT CAF 4 SAG CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET 266 19 HETNAM 266 2-(propylsulfanyl)ethanol FORMUL 266 C5 H12 O1 S1 RESIDUE 267 20 CONECT C4 3 C14 C7 H4 CONECT C14 3 C4 C5 C13 CONECT C5 3 C14 C6 H5 CONECT C6 3 C5 C11 H6 CONECT C11 3 C6 C7 H11 CONECT C7 3 C4 C11 C8 CONECT C8 4 C7 H81 H82 H83 CONECT C13 4 C14 N1 H131 H132 CONECT N1 2 C13 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 END HET 267 20 HETNAM 267 1-(azidomethyl)-3-methylbenzene FORMUL 267 C8 H9 N3 RESIDUE 268 20 CONECT CAE 3 CAC CAJ HAE CONECT CAC 3 CAE CAB HAC CONECT CAB 3 CAC CAD HAB CONECT CAD 3 CAB CAF HAD CONECT CAF 3 CAD CAJ HAF CONECT CAJ 3 CAE CAF OAI CONECT OAI 2 CAJ CAH CONECT CAH 4 OAI CAG HAH1 HAH2 CONECT CAG 4 CAH OAA HAG1 HAG2 CONECT OAA 2 CAG HAA CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAA 1 OAA END HET 268 20 HETNAM 268 2-phenoxyethanol FORMUL 268 C8 H10 O2 RESIDUE 269 22 CONECT CAF 3 CAD CAJ HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAE CAJ HAG CONECT CAJ 3 CAF CAG CAK CONECT CAK 4 CAJ OAA CAI HAK CONECT OAA 2 CAK HAA CONECT CAI 4 CAK CAH HAI1 HAI2 CONECT CAH 4 CAI CLAB HAH1 HAH2 CONECT CLAB 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAA 1 OAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH END HET 269 22 HETNAM 269 (1R)-3-chloro-1-phenylpropan-1-ol FORMUL 269 C9 H11 Cl1 O1 RESIDUE 26A 38 CONECT C10 4 N6 H101 H102 H103 CONECT N6 3 C10 C9 C6 CONECT C9 4 N6 H91 H92 H93 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' END HET 26A 38 HETNAM 26A 6N-DIMETHYLADENOSINE FORMUL 26A C12 H17 N5 O4 RESIDUE 26B 72 CONECT N 3 CA C8 HN CONECT CA 4 N C C2 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 CA C1 O3 H2 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 H6 H6A H6B CONECT C7 4 C4 H7 H7A H7B CONECT C8 3 N O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C19 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C10 C18 N20 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 3 N23 C25 C31 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 H26 H26A H26B CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H29 H29A H29B CONECT C30 3 C28 C31 H30 CONECT C31 3 C24 C30 C32 CONECT C32 4 C31 H32 H32A H32B CONECT HN 1 N CONECT HA 1 CA CONECT HOXT 1 OXT CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HN20 1 N20 CONECT HN23 1 N23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET 26B 72 HETNAM 26B O-tert-butyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]a HETNAM 2 26B mino}naphthalen-2-yl)carbonyl]-L-threonine FORMUL 26B C29 H35 N3 O5 RESIDUE 26C 25 CONECT O17 1 C15 CONECT C15 3 O17 O16 C6 CONECT O16 2 C15 H16 CONECT C6 3 C15 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C7 3 C3 C12 C8 CONECT C12 3 C7 F2 C11 CONECT F2 1 C12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 F1 CONECT F1 1 C8 CONECT H16 1 O16 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET 26C 25 HETNAM 26C 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID FORMUL 26C C13 H8 F2 O2 RESIDUE 26D 15 CONECT N1 3 C3 HN11 HN12 CONECT C3 3 N1 N3 C5 CONECT N3 2 C3 C2 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C4 H6 CONECT C4 3 C6 C2 H4 CONECT C2 3 N3 C4 N2 CONECT N2 3 C2 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 26D 15 HETNAM 26D PYRIDINE-2,6-DIAMINE FORMUL 26D C5 H7 N3 RESIDUE 26E 22 CONECT O2 1 S1 CONECT S1 4 O2 O1 N2 N1 CONECT O1 1 S1 CONECT N2 3 S1 H1 H2 CONECT N1 3 S1 C3 H3 CONECT C3 4 N1 C7 H4 H5 CONECT B11 4 C7 B6 B2 B10 CONECT B10 4 B11 B6 B5 B9 CONECT B9 4 B5 B10 B4 C8 CONECT C8 4 C7 B3 B9 B4 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 C3 CONECT H5 1 C3 END HET 26E 22 HETNAM 26E 7-(sulfamoylamino)methyl-7,8-dicarba-nido-undecaborane FORMUL 26E C3 H5 B9 N2 O2 S1 RESIDUE 26F 70 CONECT C1 3 C3 C10 H1 CONECT C2 3 C4 C10 H2 CONECT C3 3 C1 C11 H3 CONECT C4 3 C2 C11 H4 CONECT C5 3 C7 C12 H5 CONECT C6 3 C8 C12 H6 CONECT C7 3 C5 C13 H7 CONECT C8 3 C6 C13 H8 CONECT C9 3 C14 C15 H9 CONECT C10 3 C1 C2 C25 CONECT C11 3 C3 C4 O35 CONECT C12 3 C5 C6 O36 CONECT C13 3 C7 C8 S42 CONECT C14 3 C9 N27 N29 CONECT C15 3 C9 N28 O37 CONECT C16 3 N27 N28 O38 CONECT C17 3 C21 N31 O32 CONECT C18 4 C19 N29 H18 H18A CONECT C19 4 C18 N30 H19 H19A CONECT C20 4 C21 N29 H20 H20A CONECT C21 4 C17 C20 N30 H21 CONECT C22 4 O35 H22 H22A H22B CONECT C23 4 O37 H23 H23A H23B CONECT C24 4 O38 H24 H24A H24B CONECT C25 4 C10 N31 H25 H25A CONECT C26 4 O36 F39 F40 F41 CONECT N27 2 C14 C16 CONECT N28 2 C15 C16 CONECT N29 3 C14 C18 C20 CONECT N30 3 C19 C21 S42 CONECT N31 3 C17 C25 HN31 CONECT O32 1 C17 CONECT O33 1 S42 CONECT O34 1 S42 CONECT O35 2 C11 C22 CONECT O36 2 C12 C26 CONECT O37 2 C15 C23 CONECT O38 2 C16 C24 CONECT F39 1 C26 CONECT F40 1 C26 CONECT F41 1 C26 CONECT S42 4 C13 N30 O33 O34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN31 1 N31 END HET 26F 70 HETNAM 26F (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl HETNAM 2 26F )-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2- HETNAM 3 26F carboxamide FORMUL 26F C26 H28 F3 N5 O7 S1 RESIDUE 26G 35 CONECT CM2 4 C2A H1 H2 H3 CONECT N4A 3 C4A H4 H5 CONECT C02 4 C6 O31 H6 H7 CONECT C6 4 C02 C5 H8 H9 CONECT C2 3 C01 C30 H10 CONECT C5 3 C6 C4 C28 CONECT C4 3 C5 C01 H11 CONECT C01 3 C2 C4 C7A CONECT C7A 4 C01 C5A H12 H13 CONECT C4A 3 N4A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 CM2 N3A N1A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A H14 CONECT C5A 3 C7A C4A C6A CONECT C28 3 C5 C30 H15 CONECT C30 3 C2 C28 H16 CONECT O31 2 C02 H17 CONECT H1 1 CM2 CONECT H2 1 CM2 CONECT H3 1 CM2 CONECT H4 1 N4A CONECT H5 1 N4A CONECT H6 1 C02 CONECT H7 1 C02 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C2 CONECT H11 1 C4 CONECT H12 1 C7A CONECT H13 1 C7A CONECT H14 1 C6A CONECT H15 1 C28 CONECT H16 1 C30 CONECT H17 1 O31 END HET 26G 35 HETNAM 26G 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}eth HETNAM 2 26G anol FORMUL 26G C14 H17 N3 O1 RESIDUE 26J 55 CONECT NBE 3 OAE CAX H1 CONECT OAE 2 NBE H2 CONECT CAX 3 NBE CBB CAJ CONECT CBB 3 CAX SAV CBA CONECT SAV 2 CBB CAY CONECT CAY 3 SAV NAR NBF CONECT NAR 2 CAY CAZ CONECT CAZ 3 NAR OAD CBA CONECT OAD 1 CAZ CONECT CBA 3 CBB CAZ CAK CONECT CAK 3 CBA CAW H3 CONECT CAW 3 CAK CBG CAJ CONECT CBG 4 CAW FAG FAH FAF CONECT FAG 1 CBG CONECT FAH 1 CBG CONECT FAF 1 CBG CONECT CAJ 3 CAX CAW H4 CONECT NBF 3 CAY CAM CAL CONECT CAM 4 NBF CAO H5 H6 CONECT CAO 4 CAM NBH H7 H8 CONECT NBH 3 CAO CAN C30 CONECT CAN 4 NBH CAL H10 H11 CONECT CAL 4 NBF CAN H12 H13 CONECT C30 4 NBH C31 H14 H15 CONECT C31 4 C30 C32 C36 H16 CONECT C32 4 C31 C33 H17 H18 CONECT C33 4 C32 C34 H19 H20 CONECT C34 4 C33 C35 H21 H22 CONECT C35 4 C34 C36 H23 H24 CONECT C36 4 C31 C35 H25 H26 CONECT H1 1 NBE CONECT H2 1 OAE CONECT H3 1 CAK CONECT H4 1 CAJ CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAO CONECT H8 1 CAO CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C34 CONECT H23 1 C35 CONECT H24 1 C35 CONECT H25 1 C36 CONECT H26 1 C36 END HET 26J 55 HETNAM 26J 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifl HETNAM 2 26J uoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form FORMUL 26J C20 H25 F3 N4 O2 S1 RESIDUE 26K 37 CONECT N1 3 C2 C1 C3 CONECT N3 3 C7 C8 N6 CONECT C4 4 C3 N2 H2 H3 CONECT C5 3 C6 N2 N7 CONECT C6 3 C5 C7 H4 CONECT C7 3 N3 C6 H5 CONECT C8 3 N3 N7 C9 CONECT C10 3 C9 C12 C11 CONECT C13 3 C9 N6 H6 CONECT C2 4 N1 H7 H8 H9 CONECT C1 4 N1 H10 H11 H12 CONECT C3 4 N1 C4 H13 H14 CONECT N2 3 C4 C5 H15 CONECT N7 2 C5 C8 CONECT C9 3 C8 C10 C13 CONECT C12 3 C10 N5 H16 CONECT N5 3 C12 N4 H17 CONECT N4 2 N5 C11 CONECT C11 3 C10 N4 H18 CONECT N6 2 N3 C13 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C13 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C3 CONECT H14 1 C3 CONECT H15 1 N2 CONECT H16 1 C12 CONECT H17 1 N5 CONECT H18 1 C11 END HET 26K 37 HETNAM 26K N,N-dimethyl-N'-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyri HETNAM 2 26K midin-5-yl]ethane-1,2-diamine FORMUL 26K C13 H17 N7 RESIDUE 26L 50 CONECT N1 3 C1 H1 H2 CONECT C1 4 N1 C6 C2 H4 CONECT C6 4 C1 C5 N2 H5 CONECT C5 4 C6 C4 H6 H7 CONECT C4 4 C5 C3 H8 H9 CONECT C3 4 C4 C2 H10 H11 CONECT C2 4 C1 C3 H12 H13 CONECT N2 3 C6 C7 H14 CONECT C7 3 N2 C22 N3 CONECT C22 3 C7 C21 H15 CONECT C21 3 C22 N5 H16 CONECT N5 3 C21 C8 N4 CONECT C8 3 N5 N3 C9 CONECT N3 2 C7 C8 CONECT N4 2 N5 C20 CONECT C20 3 N4 C9 H17 CONECT C9 3 C8 C20 C10 CONECT C10 3 C9 C19 C11 CONECT C19 3 C10 C18 H18 CONECT C18 3 C19 C17 H19 CONECT C17 3 C18 C12 C16 CONECT C12 3 C17 C11 C13 CONECT C11 3 C10 C12 H20 CONECT C16 3 C17 C15 H21 CONECT C15 3 C16 C14 H22 CONECT C14 3 C15 C13 H23 CONECT C13 3 C12 C14 H24 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H4 1 C1 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 N2 CONECT H15 1 C22 CONECT H16 1 C21 CONECT H17 1 C20 CONECT H18 1 C19 CONECT H19 1 C18 CONECT H20 1 C11 CONECT H21 1 C16 CONECT H22 1 C15 CONECT H23 1 C14 CONECT H24 1 C13 END HET 26L 50 HETNAM 26L (1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin- HETNAM 2 26L 5-yl]cyclohexane-1,2-diamine FORMUL 26L C22 H23 N5 RESIDUE 26M 51 CONECT C17 3 C16 C12 H1 CONECT C16 3 C17 C15 H2 CONECT C15 3 C16 C14 H3 CONECT C14 3 C15 C13 H4 CONECT C13 3 C14 C12 H5 CONECT C12 3 C17 C13 C9 CONECT C9 3 C12 C8 C10 CONECT C8 3 C9 C7 H6 CONECT C7 3 C8 C6 H7 CONECT C10 3 C9 C11 H8 CONECT C11 3 C10 C6 H9 CONECT C6 3 C7 C11 O5 CONECT O5 2 C6 C4 CONECT C4 4 O5 C2 H10 H11 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C1' H12 CONECT C1' 4 N1 O5' C2' H13 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H14 CONECT C6' 4 C5' O6' H15 H16 CONECT O6' 2 C6' H17 CONECT C4' 4 C5' O4' C3' H18 CONECT O4' 2 C4' H19 CONECT C3' 4 C4' O3' C2' H20 CONECT O3' 2 C3' H21 CONECT C2' 4 C1' C3' O2' H22 CONECT O2' 2 C2' H23 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 C13 CONECT H6 1 C8 CONECT H7 1 C7 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 N1 CONECT H13 1 C1' CONECT H14 1 C5' CONECT H15 1 C6' CONECT H16 1 C6' CONECT H17 1 O6' CONECT H18 1 C4' CONECT H19 1 O4' CONECT H20 1 C3' CONECT H21 1 O3' CONECT H22 1 C2' CONECT H23 1 O2' END HET 26M 51 HETNAM 26M N-[(biphenyl-4-yloxy)acetyl]-beta-D-glucopyranosylamine FORMUL 26M C20 H23 N1 O7 RESIDUE 26N 76 CONECT C 3 C1 C4 H CONECT F 1 C18 CONECT N 2 C1 C2 CONECT O 1 C7 CONECT C1 3 C N H1 CONECT F1 1 C18 CONECT N1 3 C4 C5 HN1 CONECT O1 1 C5 CONECT C2 3 N C3 H2 CONECT F2 1 C18 CONECT N2 3 C6 C7 HN2 CONECT C3 3 C2 C4 H3 CONECT F3 1 C24 CONECT N3 3 C11 C12 C22 CONECT C4 3 C N1 C3 CONECT N4 3 C13 C14 C21 CONECT C5 3 N1 O1 C6 CONECT N5 3 C27 C28 HN5 CONECT C6 4 N2 C5 C25 H6 CONECT C7 3 O N2 C8 CONECT C8 3 C7 C9 C24 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 N3 C10 C23 CONECT C12 4 N3 C13 H12 H12A CONECT C13 4 N4 C12 H13 H13A CONECT C14 3 N4 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 F F1 F2 C17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C14 C19 H20 CONECT C21 4 N4 C22 H21 H21A CONECT C22 4 N3 C21 H22 H22A CONECT C23 3 C11 C24 H23 CONECT C24 3 F3 C8 C23 CONECT C25 4 C6 C26 H25 H25A CONECT C26 3 C25 C27 C29 CONECT C27 3 N5 C26 H27 CONECT C28 3 N5 C29 C33 CONECT C29 3 C26 C28 C30 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H 1 C CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET 26N 76 HETNAM 26N Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]pipera HETNAM 2 26N zin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide FORMUL 26N C34 H30 F4 N6 O2 RESIDUE 26O 43 CONECT C1 4 C2 O5 NAL H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT NAL 3 C1 CAM HNAL CONECT CAM 3 NAL NAN SAO CONECT NAN 3 CAM NAP HNAN CONECT SAO 1 CAM CONECT NAP 2 NAN CAQ CONECT CAQ 3 NAP CAR HAQ CONECT CAR 3 CAQ CAS CAW CONECT CAS 3 CAR CAT OAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAR CAV HAW CONECT OAX 2 CAS HOAX CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HNAL 1 NAL CONECT HNAN 1 NAN CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HOAX 1 OAX END HET 26O 43 HETSYN 26O 2-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem HETSYN 2 26O icarbazone HETNAM 26O N-({(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazino}carb HETNAM 2 26O onothioyl)-beta-D-glucopyranosylamine FORMUL 26O C14 H19 N3 O6 S1 RESIDUE 26P 24 CONECT C1 3 O11 O12 C2 CONECT O11 1 C1 CONECT O12 2 C1 HOC CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO CONECT HOC 1 O12 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO 1 O72 END HET 26P 24 HETNAM 26P 2-AMINO-6-OXOPIMELIC ACID FORMUL 26P C7 H11 N1 O5 RESIDUE 26Q 51 CONECT C17 3 C16 C12 H1 CONECT C16 3 C17 C15 H2 CONECT C15 3 C16 C14 H3 CONECT C14 3 C15 C13 H4 CONECT C13 3 C14 C12 H5 CONECT C12 3 C17 C13 C9 CONECT C9 3 C12 C8 C10 CONECT C8 3 C9 C7 H6 CONECT C7 3 C8 C6 H7 CONECT C10 3 C9 C11 H8 CONECT C11 3 C10 C6 H9 CONECT C6 3 C7 C11 C5 CONECT C5 3 C6 C4 H10 CONECT C4 3 C5 C2 H11 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C1' H12 CONECT C1' 4 N1 O5' C2' H13 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H14 CONECT C6' 4 C5' O6' H15 H16 CONECT O6' 2 C6' H17 CONECT C4' 4 C5' O4' C3' H18 CONECT O4' 2 C4' H19 CONECT C3' 4 C4' O3' C2' H20 CONECT O3' 2 C3' H21 CONECT C2' 4 C1' C3' O2' H22 CONECT O2' 2 C2' H23 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 C13 CONECT H6 1 C8 CONECT H7 1 C7 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C5 CONECT H11 1 C4 CONECT H12 1 N1 CONECT H13 1 C1' CONECT H14 1 C5' CONECT H15 1 C6' CONECT H16 1 C6' CONECT H17 1 O6' CONECT H18 1 C4' CONECT H19 1 O4' CONECT H20 1 C3' CONECT H21 1 O3' CONECT H22 1 C2' CONECT H23 1 O2' END HET 26Q 51 HETNAM 26Q N-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-D-glucopyra HETNAM 2 26Q nosylamine FORMUL 26Q C21 H23 N1 O6 RESIDUE 26R 55 CONECT C14 4 C13 H1 H2 H3 CONECT C13 4 C14 C15 C10 H4 CONECT C15 4 C13 H5 H6 H7 CONECT C10 3 C13 C9 C11 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H9 CONECT C11 3 C10 C12 H10 CONECT C12 3 C11 C7 H11 CONECT C7 3 C8 C12 C6 CONECT C6 4 C7 C4 H12 H13 CONECT C4 4 C6 C5 C2 H14 CONECT C5 4 C4 H15 H16 H17 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C1' H18 CONECT C1' 4 N1 O5' C2' H19 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H20 CONECT C6' 4 C5' O6' H21 H22 CONECT O6' 2 C6' H23 CONECT C4' 4 C5' O4' C3' H24 CONECT O4' 2 C4' H25 CONECT C3' 4 C4' O3' C2' H26 CONECT O3' 2 C3' H27 CONECT C2' 4 C1' C3' O2' H28 CONECT O2' 2 C2' H29 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C9 CONECT H9 1 C8 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 N1 CONECT H19 1 C1' CONECT H20 1 C5' CONECT H21 1 C6' CONECT H22 1 C6' CONECT H23 1 O6' CONECT H24 1 C4' CONECT H25 1 O4' CONECT H26 1 C3' CONECT H27 1 O3' CONECT H28 1 C2' CONECT H29 1 O2' END HET 26R 55 HETNAM 26R N-{(2R)-2-methyl-3-[4-(propan-2-yl)phenyl]propanoyl}-be HETNAM 2 26R ta-D-glucopyranosylamine FORMUL 26R C19 H29 N1 O6 RESIDUE 26S 72 CONECT C1 3 C5 C11 H1 CONECT C2 3 C6 C11 H2 CONECT C3 3 C7 C10 H3 CONECT C4 3 C8 C10 H4 CONECT C5 3 C1 C12 H5 CONECT C6 3 C2 C12 H6 CONECT C7 3 C3 C13 H7 CONECT C8 3 C4 C13 H8 CONECT C9 3 C14 C15 H9 CONECT C10 3 C3 C4 C26 CONECT C11 3 C1 C2 C27 CONECT C12 3 C5 C6 O36 CONECT C13 3 C7 C8 S39 CONECT C14 3 C9 N28 N30 CONECT C15 3 C9 N29 O37 CONECT C16 3 N28 N29 O38 CONECT C17 3 C21 N32 O33 CONECT C18 4 C19 N30 H18 H18A CONECT C19 4 C18 N31 H19 H19A CONECT C20 4 C21 N30 H20 H20A CONECT C21 4 C17 C20 N31 H21 CONECT C22 4 C26 H22 H22A H22B CONECT C23 4 O36 H23 H23A H23B CONECT C24 4 O37 H24 H24A H24B CONECT C25 4 O38 H25 H25A H25B CONECT C26 4 C10 C22 H26 H26A CONECT C27 4 C11 N32 H27 H27A CONECT N28 2 C14 C16 CONECT N29 2 C15 C16 CONECT N30 3 C14 C18 C20 CONECT N31 3 C19 C21 S39 CONECT N32 3 C17 C27 HN32 CONECT O33 1 C17 CONECT O34 1 S39 CONECT O35 1 S39 CONECT O36 2 C12 C23 CONECT O37 2 C15 C24 CONECT O38 2 C16 C25 CONECT S39 4 C13 N31 O34 O35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN32 1 N32 END HET 26S 72 HETNAM 26S (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl) HETNAM 2 26S sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide FORMUL 26S C27 H33 N5 O6 S1 RESIDUE 26T 22 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 C03 O13 CONECT C03 4 C02 C04 O12 H4 CONECT C04 3 C03 C05 O11 CONECT C05 4 C04 O06 H5 H6 CONECT O06 2 C05 P07 CONECT P07 4 O06 O08 O09 O10 CONECT O08 2 P07 H7 CONECT O09 2 P07 H8 CONECT O10 1 P07 CONECT O11 1 C04 CONECT O12 2 C03 H9 CONECT O13 1 C02 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C05 CONECT H6 1 C05 CONECT H7 1 O08 CONECT H8 1 O09 CONECT H9 1 O12 END HET 26T 22 HETNAM 26T (3R)-3-hydroxy-2,4-dioxopentyl dihydrogen phosphate FORMUL 26T C5 H9 O7 P1 RESIDUE 26U 53 CONECT C15 4 C33 C14 H15 H15A CONECT C33 4 C15 C17 H33 H33A CONECT C17 4 C33 C12 C49 H17 CONECT C12 4 C17 H12 H12A H12B CONECT C49 4 C17 H49 H49A H49B CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C21 C27 CONECT C21 3 C28 N46 N47 CONECT N46 2 C21 HN46 CONECT N47 3 C21 HN47 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H27 1 C27 CONECT H26 1 C26 END HET 26U 53 HETNAM 26U N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-proli HETNAM 2 26U namide FORMUL 26U C19 H28 N4 O2 RESIDUE 26V 56 CONECT C12 3 C11 C7 H1 CONECT C11 3 C12 C16 C10 CONECT C16 4 C11 C15 H2 H3 CONECT C15 4 C16 C14 H4 H5 CONECT C14 4 C15 C13 H6 H7 CONECT C13 4 C14 C10 H8 H9 CONECT C10 3 C11 C13 C9 CONECT C9 3 C10 C8 H10 CONECT C8 3 C9 C7 H11 CONECT C7 3 C12 C8 C6 CONECT C6 4 C7 C5 H12 H13 CONECT C5 4 C6 C4 H14 H15 CONECT C4 4 C5 C2 H16 H17 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C1' H18 CONECT C1' 4 N1 O5' C2' H19 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H20 CONECT C6' 4 C5' O6' H21 H22 CONECT O6' 2 C6' H23 CONECT C4' 4 C5' O4' C3' H24 CONECT O4' 2 C4' H25 CONECT C3' 4 C4' O3' C2' H26 CONECT O3' 2 C3' H27 CONECT C2' 4 C1' C3' O2' H28 CONECT O2' 2 C2' H29 CONECT H1 1 C12 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C9 CONECT H11 1 C8 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 N1 CONECT H19 1 C1' CONECT H20 1 C5' CONECT H21 1 C6' CONECT H22 1 C6' CONECT H23 1 O6' CONECT H24 1 C4' CONECT H25 1 O4' CONECT H26 1 C3' CONECT H27 1 O3' CONECT H28 1 C2' CONECT H29 1 O2' END HET 26V 56 HETNAM 26V N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta- HETNAM 2 26V D-glucopyranosylamine FORMUL 26V C20 H29 N1 O6 RESIDUE 26W 52 CONECT C14 4 C13 H1 H2 H3 CONECT C13 4 C14 C10 H4 H5 CONECT C10 3 C13 C11 C9 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C7 H7 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H9 CONECT C7 3 C12 C8 C5 CONECT C5 4 C7 C6 C4 H10 CONECT C6 4 C5 H11 H12 H13 CONECT C4 4 C5 C2 H14 H15 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C1' H16 CONECT C1' 4 N1 O5' C2' H17 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H18 CONECT C6' 4 C5' O6' H19 H20 CONECT O6' 2 C6' H21 CONECT C4' 4 C5' O4' C3' H22 CONECT O4' 2 C4' H23 CONECT C3' 4 C4' O3' C2' H24 CONECT O3' 2 C3' H25 CONECT C2' 4 C1' C3' O2' H26 CONECT O2' 2 C2' H27 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C9 CONECT H9 1 C8 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 N1 CONECT H17 1 C1' CONECT H18 1 C5' CONECT H19 1 C6' CONECT H20 1 C6' CONECT H21 1 O6' CONECT H22 1 C4' CONECT H23 1 O4' CONECT H24 1 C3' CONECT H25 1 O3' CONECT H26 1 C2' CONECT H27 1 O2' END HET 26W 52 HETNAM 26W N-[(3R)-3-(4-ethylphenyl)butanoyl]-beta-D-glucopyranosy HETNAM 2 26W lamine FORMUL 26W C18 H27 N1 O6 RESIDUE 26Y 50 CONECT C14 4 C13 H1 H2 H3 CONECT C13 4 C14 C15 C10 H4 CONECT C15 4 C13 H5 H6 H7 CONECT C10 3 C13 C9 C11 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H9 CONECT C11 3 C10 C12 H10 CONECT C12 3 C11 C7 H11 CONECT C7 3 C8 C12 C6 CONECT C6 3 C7 C4 H12 CONECT C4 3 C6 C2 H13 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C1' H14 CONECT C1' 4 N1 O5' C2' H15 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H16 CONECT C6' 4 C5' O6' H17 H18 CONECT O6' 2 C6' H19 CONECT C4' 4 C5' O4' C3' H20 CONECT O4' 2 C4' H21 CONECT C3' 4 C4' O3' C2' H22 CONECT O3' 2 C3' H23 CONECT C2' 4 C1' C3' O2' H24 CONECT O2' 2 C2' H25 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C9 CONECT H9 1 C8 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C6 CONECT H13 1 C4 CONECT H14 1 N1 CONECT H15 1 C1' CONECT H16 1 C5' CONECT H17 1 C6' CONECT H18 1 C6' CONECT H19 1 O6' CONECT H20 1 C4' CONECT H21 1 O4' CONECT H22 1 C3' CONECT H23 1 O3' CONECT H24 1 C2' CONECT H25 1 O2' END HET 26Y 50 HETNAM 26Y N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-g HETNAM 2 26Y lucopyranosylamine FORMUL 26Y C18 H25 N1 O6 RESIDUE 26Z 41 CONECT N01 2 C07 C08 CONECT N02 3 C08 C09 HN02 CONECT N03 3 C07 HN03 HN0A CONECT N04 3 C15 HN04 HN0B CONECT N05 3 S26 HN05 HN0C CONECT C06 3 C07 C10 S25 CONECT C07 3 N01 N03 C06 CONECT C08 3 N01 N02 S25 CONECT C09 3 N02 C17 C21 CONECT C10 3 C06 C11 O22 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N04 C14 C16 CONECT C16 3 C11 C15 H16 CONECT C17 3 C09 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 S26 CONECT C20 3 C19 C21 H20 CONECT C21 3 C09 C20 H21 CONECT O22 1 C10 CONECT O23 1 S26 CONECT O24 1 S26 CONECT S25 2 C06 C08 CONECT S26 4 N05 C19 O23 O24 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HN04 1 N04 CONECT HN0B 1 N04 CONECT HN05 1 N05 CONECT HN0C 1 N05 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET 26Z 41 HETNAM 26Z 4-{[4-amino-5-(3-aminobenzoyl)-1,3-thiazol-2-yl]amino}b HETNAM 2 26Z enzenesulfonamide FORMUL 26Z C16 H15 N5 O3 S2 RESIDUE 270 17 CONECT N1 2 C1 C2 CONECT C1 4 N1 N3 N2 H1 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N3 CONECT N3 2 C1 C7 CONECT N2 3 C1 H21 H22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H21 1 N2 CONECT H22 1 N2 END HET 270 17 HETSYN 270 ZK-800270 HETNAM 270 2H-BENZOIMIDAZOL-2-YLAMINE FORMUL 270 C7 H7 N3 RESIDUE 271 20 CONECT N03 3 C04 C23 H03 CONECT C04 4 N03 H041 H042 H043 CONECT C23 4 N03 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H03 1 N03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H043 1 C04 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET 271 20 HETNAM 271 N-methyl-1-phenylmethanamine FORMUL 271 C8 H11 N1 RESIDUE 272 27 CONECT C1 3 C2 C6 O24 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O10 2 C3 N11 CONECT N11 2 O10 C12 CONECT C12 3 C4 N11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 O23 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O22 2 C16 H22 CONECT O23 2 C14 H23 CONECT O24 2 C1 H24 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 O22 CONECT H23 1 O23 CONECT H24 1 O24 END HET 272 27 HETNAM 272 4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL FORMUL 272 C13 H9 N1 O4 RESIDUE 273 20 CONECT C1 4 C2 C5 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C1 C4 C6 H5 CONECT C6 3 C5 N7 N8 CONECT N7 3 C6 H71 H72 CONECT N8 2 C6 H8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H8 1 N8 END HET 273 20 HETNAM 273 cyclopentanecarboximidamide FORMUL 273 C6 H12 N2 RESIDUE 274 69 CONECT C22 3 O4 C19 N4 CONECT O4 1 C22 CONECT C19 3 C22 C18 C20 CONECT C18 3 C19 C21 C17 CONECT C21 4 C18 H211 H212 H213 CONECT C20 3 C19 C23 N3 CONECT C23 4 C20 H231 H232 H233 CONECT N3 3 C20 C17 H3 CONECT C17 3 C18 N3 C16 CONECT C16 3 C17 C14 H16 CONECT C14 3 C16 C12 C15 CONECT C12 3 C14 C9 C13 CONECT C9 3 C12 C8 H9 CONECT C15 3 C14 O3 N2 CONECT O3 1 C15 CONECT N2 3 C15 C13 H2 CONECT C13 3 C12 N2 C11 CONECT C11 3 C13 C10 H11 CONECT C10 3 C11 C8 H10 CONECT C8 3 C9 C10 S1 CONECT S1 4 C8 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C7 C3 CONECT C7 4 N1 H7C1 H7C2 H7C3 CONECT C3 3 N1 C1 C6 CONECT C1 3 C3 C2 H1 CONECT C2 3 C1 CL1 C4 CONECT CL1 1 C2 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C3 C5 H6 CONECT C24 4 C27 N4 H241 H242 CONECT C27 4 C24 N5 H271 H272 CONECT N5 3 C27 C28 C26 CONECT C28 4 N5 H281 H282 H283 CONECT C26 4 N5 C25 H261 H262 CONECT C25 4 C26 N4 H251 H252 CONECT N4 3 C22 C24 C25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H3 1 N3 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 END HET 274 69 HETSYN 274 MET KINASE INHIBITOR HETNAM 274 (3Z)-N-(3-CHLOROPHENYL)-3-({3,5-DIMETHYL-4-[(4-METHYLPI HETNAM 2 274 PERAZIN-1-YL)CARBONYL]-1H-PYRROL-2-YL}METHYLENE)-N-METH HETNAM 3 274 YL-2-OXOINDOLINE-5-SULFONAMIDE FORMUL 274 C28 H30 Cl1 N5 O4 S1 RESIDUE 275 20 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C7 CONECT N6 3 C5 H61 H62 CONECT C7 3 C5 N8 H7 CONECT N8 3 C2 C7 C9 CONECT C9 4 N8 H91 H92 H93 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET 275 20 HETNAM 275 5-amino-1,2-dimethylpyridinium FORMUL 275 C7 H11 N2 1+ RESIDUE 276 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O17 CONECT C10 3 C4 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 H131 H132 H133 CONECT O17 2 C6 C18 CONECT C18 3 O17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N27 CONECT C21 3 C20 C22 N29 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT N27 3 C20 C28 HN27 CONECT C28 3 N27 N29 N32 CONECT N29 2 C21 C28 CONECT N32 3 C28 C33 HN32 CONECT C33 3 N32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 C43 CONECT C36 3 C35 C37 CL44 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C43 4 C35 F45 F46 F47 CONECT CL44 1 C36 CONECT F45 1 C43 CONECT F46 1 C43 CONECT F47 1 C43 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT HN32 1 N32 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 END HET 276 47 HETNAM 276 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-be HETNAM 2 276 nzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide FORMUL 276 C21 H15 Cl1 F3 N5 O2 RESIDUE 277 53 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C15 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 N20 H6 CONECT C15 4 C3 C17 C35 H15 CONECT C17 4 C15 C18 N33 H17 CONECT C18 3 C17 N19 O32 CONECT N19 3 C18 C42 C45 CONECT N20 3 C6 C22 C23 CONECT C22 3 N20 C27 O31 CONECT C23 4 N20 H231 H232 H233 CONECT C27 4 C22 H271 H272 H273 CONECT O31 1 C22 CONECT O32 1 C18 CONECT N33 3 C17 H331 H332 CONECT C35 4 C15 H351 H352 H353 CONECT C42 4 N19 C43 H421 H422 CONECT C43 4 C42 C44 F52 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 N19 C44 H451 H452 CONECT F52 1 C43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 END HET 277 53 HETNAM 277 N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN- HETNAM 2 277 1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMID HETNAM 3 277 E FORMUL 277 C17 H30 F1 N3 O2 RESIDUE 278 18 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C3 C6 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 C7 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 H81 H82 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 N8 CONECT H82 1 N8 END HET 278 18 HETNAM 278 1-(1-methyl-1H-pyrrol-2-yl)methanamine FORMUL 278 C6 H10 N2 RESIDUE 279 50 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C7 H2 CONECT C3 3 C5 C9 H3 CONECT C4 3 C6 N22 H4 CONECT C5 3 C1 C3 C13 CONECT C6 3 C4 C8 C14 CONECT C7 3 C2 C9 C15 CONECT C8 3 C6 C10 C16 CONECT C9 3 C3 C7 N23 CONECT C10 3 C8 C12 N22 CONECT C11 3 N20 N21 H11 CONECT C12 3 C10 N21 N23 CONECT C13 3 C5 N25 O26 CONECT C14 3 C6 N24 O27 CONECT C15 4 C7 H151 H152 H153 CONECT C16 4 C8 H161 H162 H163 CONECT C17 4 C19 H171 H172 H173 CONECT C18 4 O28 H181 H182 H183 CONECT C19 4 C17 N24 H191 H192 CONECT N20 2 C11 N22 CONECT N21 2 C11 C12 CONECT N22 3 C4 C10 N20 CONECT N23 3 C9 C12 H23 CONECT N24 3 C14 C19 H24 CONECT N25 3 C13 O28 H25 CONECT O26 1 C13 CONECT O27 1 C14 CONECT O28 2 C18 N25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 N23 CONECT H24 1 N24 CONECT H25 1 N25 END HET 279 50 HETNAM 279 N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}- HETNAM 2 279 5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide FORMUL 279 C19 H22 N6 O3 RESIDUE 27A 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 N1 H7 H7A CONECT C8 4 C7 N2 H8 H8A CONECT C9 4 C10 N2 H9 H9A CONECT C10 4 C9 N1 H10 H10A CONECT C11 4 N2 H11 H11A H11B CONECT C12 4 C4 N3 H12 H12A CONECT C13 3 N5 S1 N4 CONECT N5 3 C13 HN5 HN5A CONECT S1 1 C13 CONECT N4 2 C13 N3 CONECT N3 2 C12 N4 CONECT N1 3 C3 C7 C10 CONECT N2 3 C8 C9 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET 27A 38 HETNAM 27A (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothi HETNAM 2 27A oamide FORMUL 27A C13 H19 N5 S1 RESIDUE 27B 21 CONECT O14 1 C12 CONECT C12 3 O14 O13 C11 CONECT O13 2 C12 H1 CONECT C11 3 C12 C2 C10 CONECT C2 3 C11 BR1 C3 CONECT BR1 1 C2 CONECT C10 3 C11 C9 H2 CONECT C9 3 C10 C8 H3 CONECT C8 3 C9 C3 C7 CONECT C3 3 C2 C8 C4 CONECT C7 3 C8 C6 H4 CONECT C6 3 C7 C5 H5 CONECT C5 3 C6 C4 H6 CONECT C4 3 C3 C5 H7 CONECT H1 1 O13 CONECT H2 1 C10 CONECT H3 1 C9 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C4 END HET 27B 21 HETNAM 27B 1-bromonaphthalene-2-carboxylic acid FORMUL 27B C11 H7 Br1 O2 RESIDUE 27C 36 CONECT O1 2 C1 HO1 CONECT P 4 O5 OP1 OP2 OP3 CONECT C1 4 O1 C2 O4 H1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 P C5 CONECT C1C 4 C2C OP3 H1C H1CA CONECT C2C 4 C1C C3C H2C H2CA CONECT C3C 4 C2C C4C H3C H3CA CONECT C4C 4 C3C H4C H4CA H4CB CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P C1C CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H4C 1 C4C CONECT H4CA 1 C4C CONECT H4CB 1 C4C CONECT HOP1 1 OP1 END HET 27C 36 HETSYN 27C Inhibitor CZ-27 based on arabinosyl-2-fluoro-2-deoxynic HETSYN 2 27C otinamide mononucleotide, bound form HETNAM 27C 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-al HETNAM 2 27C pha-D-arabinofuranose FORMUL 27C C9 H18 F1 O7 P1 RESIDUE 27D 50 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 C03 N CONECT C03 3 C02 C04 H4 CONECT C04 3 C03 C05 H5 CONECT C05 3 C04 C06 H6 CONECT C06 3 C05 C07 N CONECT C07 4 C06 C08 H7 H8 CONECT C08 3 C07 O N01 CONECT O 1 C08 CONECT N01 3 C08 C09 C12 CONECT C09 3 N01 C10 H9 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 C CONECT C12 3 N01 C11 C13 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 C16 C CONECT C16 3 C15 C17 C22 CONECT C17 3 C16 N02 H13 CONECT N02 3 C17 C18 C19 CONECT C18 4 N02 H14 H15 H16 CONECT C19 3 N02 N03 C22 CONECT N03 2 C19 C20 CONECT C20 3 N03 N04 H17 CONECT N04 2 C20 C21 CONECT C21 3 N04 N05 C22 CONECT N05 3 C21 H18 H19 CONECT C22 3 C16 C19 C21 CONECT C 3 C11 C15 F CONECT F 1 C CONECT N 2 C02 C06 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C05 CONECT H7 1 C07 CONECT H8 1 C07 CONECT H9 1 C09 CONECT H10 1 C10 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 N05 CONECT H19 1 N05 END HET 27D 50 HETNAM 27D 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl) HETNAM 2 27D -4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethano HETNAM 3 27D ne FORMUL 27D C23 H19 F1 N6 O1 RESIDUE 27E 21 CONECT OAU 1 CAA CONECT CAA 3 OAU CAB CAE CONECT CAB 4 CAA CLT CAC CAG CONECT CLT 1 CAB CONECT CAC 4 CAB CLS CAH CAD CONECT CLS 1 CAC CONECT CAH 4 CAC CLN CAG CAI CONECT CLN 1 CAH CONECT CAG 4 CAB CAH CLO CAF CONECT CLO 1 CAG CONECT CAF 4 CAG CLP CAE CAJ CONECT CLP 1 CAF CONECT CAE 4 CAA CAF CLQ CAD CONECT CLQ 1 CAE CONECT CAD 4 CAC CAE CLR CAJ CONECT CLR 1 CAD CONECT CAJ 4 CAF CAD CLK CAI CONECT CLK 1 CAJ CONECT CAI 4 CAH CAJ CLM CLL CONECT CLM 1 CAI CONECT CLL 1 CAI END HET 27E 21 HETSYN 27E (1R,3aR,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctah HETSYN 2 27E ydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one HETNAM 27E chlordecone FORMUL 27E C10 Cl10 O1 RESIDUE 27F 28 CONECT CAB 3 OAA CAK N CONECT OAA 1 CAB CONECT CAK 3 CAB CAJ CAF CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAI CAG HAH CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAK CAG N1 CONECT CAD 3 CAL N N1 CONECT CAL 3 CAD CAQ CAM CONECT CAQ 3 CAL CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAP CAR CAN CONECT CAR 2 CAO NAS CONECT NAS 1 CAR CONECT CAN 3 CAO CAM HAN CONECT N 3 CAB CAD H CONECT CAM 3 CAL CAN HAM CONECT N1 2 CAF CAD CONECT H 1 N CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAN 1 CAN CONECT HAP 1 CAP END HET 27F 28 HETNAM 27F 4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE FORMUL 27F C15 H9 N3 O1 RESIDUE 27G 43 CONECT CAA 4 CAM H1 H2 H3 CONECT CAM 4 CAA CAN H4 H5 CONECT CAN 4 CAM CAO H6 H7 CONECT CAO 4 CAN OAQ H8 H9 CONECT OAQ 2 CAO CAS CONECT CAS 3 OAQ OAB CAV CONECT OAB 1 CAS CONECT CAV 3 CAS CAK CAW CONECT CAK 3 CAV CAG H10 CONECT CAG 3 CAK CAH H11 CONECT CAH 3 CAG CAL H12 CONECT CAL 3 CAH CAW H13 CONECT CAW 3 CAV CAL CAT CONECT CAT 3 CAW OAC OAR CONECT OAC 1 CAT CONECT OAR 2 CAT CAP CONECT CAP 4 OAR CAU H14 H15 CONECT CAU 3 CAP CAI CAJ CONECT CAI 3 CAU CAE H16 CONECT CAE 3 CAI CAD H17 CONECT CAD 3 CAE CAF H18 CONECT CAF 3 CAD CAJ H19 CONECT CAJ 3 CAU CAF H20 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAK CONECT H11 1 CAG CONECT H12 1 CAH CONECT H13 1 CAL CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 CAI CONECT H17 1 CAE CONECT H18 1 CAD CONECT H19 1 CAF CONECT H20 1 CAJ END HET 27G 43 HETNAM 27G benzyl butyl benzene-1,2-dicarboxylate FORMUL 27G C19 H20 O4 RESIDUE 27H 56 CONECT CAB 4 CAV H1 H2 H3 CONECT CAV 4 CAB CAC CAZ H4 CONECT CAC 4 CAV H5 H6 H7 CONECT CAZ 4 CAV CAX OAG CAO CONECT CAX 4 CAZ CAY CAW H8 CONECT OAG 2 CAZ H9 CONECT CAO 4 CAZ CAN H10 H11 CONECT CAN 4 CAO CAY H12 H13 CONECT CAY 4 CAX CAN CAD CAM CONECT CAD 4 CAY H14 H15 H16 CONECT CAM 4 CAY CAH H17 H18 CONECT CAH 3 CAM CAR H19 CONECT CAR 3 CAH CAA CAP CONECT CAA 4 CAR H20 H21 H22 CONECT CAP 4 CAR CAW H23 H24 CONECT CAW 4 CAX CAP OAQ H25 CONECT OAQ 2 CAW CAS CONECT CAS 3 OAQ OAE CAU CONECT OAE 1 CAS CONECT CAU 3 CAS CAK CAL CONECT CAK 3 CAU CAI H26 CONECT CAI 3 CAK CAT H27 CONECT CAT 3 CAI OAF CAJ CONECT OAF 2 CAT H28 CONECT CAJ 3 CAT CAL H29 CONECT CAL 3 CAU CAJ H30 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAV CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAX CONECT H9 1 OAG CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAD CONECT H15 1 CAD CONECT H16 1 CAD CONECT H17 1 CAM CONECT H18 1 CAM CONECT H19 1 CAH CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAP CONECT H24 1 CAP CONECT H25 1 CAW CONECT H26 1 CAK CONECT H27 1 CAI CONECT H28 1 OAF CONECT H29 1 CAJ CONECT H30 1 CAL END HET 27H 56 HETSYN 27H (3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl) HETSYN 2 27H -1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoa HETSYN 3 27H te HETNAM 27H ferutinine FORMUL 27H C22 H30 O4 RESIDUE 27J 49 CONECT CAO 4 CAK CAW H1 H2 CONECT CAK 4 CAO CAM H3 H4 CONECT CAM 4 CAK CAV H5 H6 CONECT CAV 4 CAM CAA OAP H7 CONECT CAA 4 CAV H8 H9 H10 CONECT OAP 2 CAV CAQ CONECT CAQ 3 OAP OAB CAU CONECT OAB 1 CAQ CONECT CAU 3 CAQ CAS CAT CONECT CAS 3 CAU OAD CAF CONECT OAD 2 CAS H11 CONECT CAF 3 CAS CAR H12 CONECT CAR 3 CAF OAC CAG CONECT OAC 2 CAR H13 CONECT CAG 3 CAR CAT H14 CONECT CAT 3 CAU CAG CAL CONECT CAL 4 CAT CAI H15 H16 CONECT CAI 4 CAL CAH H17 H18 CONECT CAH 4 CAI CAJ H19 H20 CONECT CAJ 4 CAH CAN H21 H22 CONECT CAN 4 CAJ CAW H23 H24 CONECT CAW 4 CAO CAN OAE H25 CONECT OAE 2 CAW H26 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAK CONECT H4 1 CAK CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAV CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 OAD CONECT H12 1 CAF CONECT H13 1 OAC CONECT H14 1 CAG CONECT H15 1 CAL CONECT H16 1 CAL CONECT H17 1 CAI CONECT H18 1 CAI CONECT H19 1 CAH CONECT H20 1 CAH CONECT H21 1 CAJ CONECT H22 1 CAJ CONECT H23 1 CAN CONECT H24 1 CAN CONECT H25 1 CAW CONECT H26 1 OAE END HET 27J 49 HETSYN 27J (3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11 HETSYN 2 27J ,12-decahydro-1H-2-benzoxacyclotetradecin-1-one HETNAM 27J alpha-zearalanol FORMUL 27J C18 H26 O5 RESIDUE 27K 28 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 4 CAA CAI H4 H5 CONECT CAI 4 CAH CAJ H6 H7 CONECT CAJ 4 CAI OAK H8 H9 CONECT OAK 2 CAJ CAL CONECT CAL 3 OAK OAB CAN CONECT OAB 1 CAL CONECT CAN 3 CAL CAF CAG CONECT CAF 3 CAN CAD H10 CONECT CAD 3 CAF CAM H11 CONECT CAM 3 CAD OAC CAE CONECT OAC 2 CAM H12 CONECT CAE 3 CAM CAG H13 CONECT CAG 3 CAN CAE H14 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAJ CONECT H9 1 CAJ CONECT H10 1 CAF CONECT H11 1 CAD CONECT H12 1 OAC CONECT H13 1 CAE CONECT H14 1 CAG END HET 27K 28 HETNAM 27K butyl 4-hydroxybenzoate FORMUL 27K C11 H14 O3 RESIDUE 27L 37 CONECT CAA 4 CAN H1 H2 H3 CONECT CAN 4 CAA CAB CAC CAK CONECT CAB 4 CAN H4 H5 H6 CONECT CAC 4 CAN H7 H8 H9 CONECT CAK 4 CAN CAO H10 H11 CONECT CAO 4 CAK CAD CAE CAM CONECT CAD 4 CAO H12 H13 H14 CONECT CAE 4 CAO H15 H16 H17 CONECT CAM 3 CAO CAI CAJ CONECT CAI 3 CAM CAG H18 CONECT CAG 3 CAI CAL H19 CONECT CAL 3 CAG OAF CAH CONECT OAF 2 CAL H20 CONECT CAH 3 CAL CAJ H21 CONECT CAJ 3 CAM CAH H22 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAD CONECT H13 1 CAD CONECT H14 1 CAD CONECT H15 1 CAE CONECT H16 1 CAE CONECT H17 1 CAE CONECT H18 1 CAI CONECT H19 1 CAG CONECT H20 1 OAF CONECT H21 1 CAH CONECT H22 1 CAJ END HET 27L 37 HETNAM 27L 4-(2,4,4-trimethylpentan-2-yl)phenol FORMUL 27L C14 H22 O1 RESIDUE 27M 28 CONECT OAD 2 CAO H1 CONECT CAO 3 OAD CAJ CAQ CONECT CAJ 3 CAO CAM H2 CONECT CAM 3 CAJ OAB CAF CONECT OAB 2 CAM H3 CONECT CAF 3 CAM CAH H4 CONECT CAH 3 CAF CAQ H5 CONECT CAQ 3 CAO CAH CAL CONECT CAL 3 CAQ OAA CAR CONECT OAA 1 CAL CONECT CAR 3 CAL CAI CAP CONECT CAI 3 CAR CAG H6 CONECT CAG 3 CAI CAN H7 CONECT CAN 3 CAG OAC CAK CONECT OAC 2 CAN H8 CONECT CAK 3 CAN CAP H9 CONECT CAP 3 CAR CAK OAE CONECT OAE 2 CAP H10 CONECT H1 1 OAD CONECT H2 1 CAJ CONECT H3 1 OAB CONECT H4 1 CAF CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAG CONECT H8 1 OAC CONECT H9 1 CAK CONECT H10 1 OAE END HET 27M 28 HETNAM 27M bis(2,4-dihydroxyphenyl)methanone FORMUL 27M C13 H10 O5 RESIDUE 27N 30 CONECT CAJ 3 CAF CAP H1 CONECT CAF 3 CAJ CAN H2 CONECT CAN 3 CAF OAA CAG CONECT OAA 2 CAN H3 CONECT CAG 3 CAN CAK H4 CONECT CAK 3 CAG CAP H5 CONECT CAP 3 CAJ CAK CAR CONECT CAR 4 CAP CAS CAQ H6 CONECT CAS 4 CAR CLD CLE CLC CONECT CLD 1 CAS CONECT CLE 1 CAS CONECT CLC 1 CAS CONECT CAQ 3 CAR CAL CAM CONECT CAL 3 CAQ CAH H7 CONECT CAH 3 CAL CAO H8 CONECT CAO 3 CAH OAB CAI CONECT OAB 2 CAO H9 CONECT CAI 3 CAO CAM H10 CONECT CAM 3 CAQ CAI H11 CONECT H1 1 CAJ CONECT H2 1 CAF CONECT H3 1 OAA CONECT H4 1 CAG CONECT H5 1 CAK CONECT H6 1 CAR CONECT H7 1 CAL CONECT H8 1 CAH CONECT H9 1 OAB CONECT H10 1 CAI CONECT H11 1 CAM END HET 27N 30 HETNAM 27N 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol FORMUL 27N C14 H11 Cl3 O2 RESIDUE 27O 43 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 C13 CONECT C7 4 C6 C8 C12 H3 CONECT C8 4 C7 C9 H4 H21 CONECT C10 4 C11 C9 H5 H6 CONECT C13 3 C6 C18 C14 CONECT C15 3 C16 C14 H7 CONECT C17 3 C18 C16 H8 CONECT O1 1 C2 CONECT C2 3 O1 O C1 CONECT O 2 C2 H9 CONECT C1 4 C2 C C3 H10 CONECT C 4 C1 H11 H12 H13 CONECT C3 3 C4 C1 C18 CONECT C18 3 C13 C17 C3 CONECT C16 3 C15 C17 H14 CONECT C14 3 C13 C15 H15 CONECT C12 4 C7 C11 H16 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C9 4 C8 C10 H20 H22 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C15 CONECT H8 1 C17 CONECT H9 1 O CONECT H10 1 C1 CONECT H11 1 C CONECT H12 1 C CONECT H13 1 C CONECT H14 1 C16 CONECT H15 1 C14 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C9 CONECT H21 1 C8 CONECT H22 1 C9 END HET 27O 43 HETSYN 27O (R)-Vedaprofen HETNAM 27O (2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid FORMUL 27O C19 H22 O2 RESIDUE 27P 44 CONECT CAR 4 CAS NAA HAR HARA CONECT CAS 4 CAR CAU HAS HASA CONECT CAU 4 CAS CAT HAU HAUA CONECT CAT 4 CAU NAA HAT HATA CONECT NAA 3 CAR CAT CAB CONECT CAB 4 NAA CAC HAB HABA CONECT CAC 4 CAB OAD HAC HACA CONECT OAD 2 CAC CAE CONECT CAE 3 OAD CAJ CAF CONECT CAJ 3 CAE CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAI CAG CAK CONECT CAK 4 CAH CAL HAK HAKA CONECT CAL 3 CAK CAM CAQ CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAL CAP HAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ END HET 27P 44 HETNAM 27P 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine FORMUL 27P C19 H23 N1 O1 RESIDUE 27Q 59 CONECT OAH 2 PAX H1 CONECT PAX 4 OAH OAI OAF OAS CONECT OAI 2 PAX H2 CONECT OAF 1 PAX CONECT OAS 2 PAX CAP CONECT CAP 4 OAS CAW H3 H4 CONECT CAW 4 CAP CAB CAC CAV CONECT CAB 4 CAW H5 H6 H7 CONECT CAC 4 CAW H8 H9 H10 CONECT CAV 4 CAW OAG CAU H11 CONECT OAG 2 CAV H12 CONECT CAU 3 CAV OAE NAR CONECT OAE 1 CAU CONECT NAR 3 CAU CAN H13 CONECT CAN 4 NAR CAO H14 H15 CONECT CAO 4 CAN CAT H16 H17 CONECT CAT 3 CAO OAD NAQ CONECT OAD 1 CAT CONECT NAQ 3 CAT CAM H18 CONECT CAM 4 NAQ CAL H19 H20 CONECT CAL 4 CAM CAK H21 H22 CONECT CAK 4 CAL CAJ H23 H24 CONECT CAJ 4 CAK CAA H25 H26 CONECT CAA 4 CAJ CAY H27 H28 CONECT CAY 4 CAA CAZ H29 H30 CONECT CAZ 4 CAY H31 H32 H33 CONECT H1 1 OAH CONECT H2 1 OAI CONECT H3 1 CAP CONECT H4 1 CAP CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 CAV CONECT H12 1 OAG CONECT H13 1 NAR CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 NAQ CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAL CONECT H22 1 CAL CONECT H23 1 CAK CONECT H24 1 CAK CONECT H25 1 CAJ CONECT H26 1 CAJ CONECT H27 1 CAA CONECT H28 1 CAA CONECT H29 1 CAY CONECT H30 1 CAY CONECT H31 1 CAZ CONECT H32 1 CAZ CONECT H33 1 CAZ END HET 27Q 59 HETNAM 27Q N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphono HETNAM 2 27Q oxy)butanoyl]-beta-alaninamide FORMUL 27Q C16 H33 N2 O7 P1 RESIDUE 27R 32 CONECT C4 3 C5 BR C3 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C1 H2 CONECT C7 3 C8 C14 C CONECT C8 3 C7 C9 H3 CONECT C10 3 C11 C9 H4 CONECT C13 3 O2 O1 C12 CONECT O2 1 C13 CONECT O1 2 C13 H5 CONECT C12 4 C13 C11 H6 H7 CONECT C11 3 C10 C12 C14 CONECT C9 3 C8 C10 H8 CONECT C14 3 C7 C11 N CONECT N 3 C14 H9 H10 CONECT C 3 C7 O C1 CONECT O 1 C CONECT C1 3 C6 C C2 CONECT BR 1 C4 CONECT C3 3 C4 C2 H11 CONECT C2 3 C1 C3 H12 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 O1 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C9 CONECT H9 1 N CONECT H10 1 N CONECT H11 1 C3 CONECT H12 1 C2 END HET 27R 32 HETSYN 27R Bromfenac HETNAM 27R [2-amino-3-(4-bromobenzoyl)phenyl]acetic acid FORMUL 27R C15 H12 Br1 N1 O3 RESIDUE 27S 48 CONECT OAG 1 CAT CONECT CAT 3 OAG NAM CAY CONECT NAM 2 CAT CAS CONECT CAS 3 NAM NAD SAP CONECT NAD 3 CAS H2 H1 CONECT SAP 2 CAS CAY CONECT CAY 4 CAT SAP CAX CAI CONECT CAX 4 CAY NAN CAW H3 CONECT NAN 3 CAX CAQ H4 CONECT CAQ 3 NAN OAE CAC CONECT OAE 1 CAQ CONECT CAC 4 CAQ H5 H6 H7 CONECT CAI 3 CAY CAU H8 CONECT CAU 3 CAI CAR CAL CONECT CAR 3 CAU OAH OAF CONECT OAH 2 CAR H9 CONECT OAF 1 CAR CONECT CAL 4 CAU CAW H10 H11 CONECT CAW 4 CAX CAL OAO H12 CONECT OAO 2 CAW CAV CONECT CAV 4 OAO CAK CAJ H13 CONECT CAK 4 CAV CAB H14 H15 CONECT CAB 4 CAK H16 H17 H18 CONECT CAJ 4 CAV CAA H19 H20 CONECT CAA 4 CAJ H21 H22 H23 CONECT H2 1 NAD CONECT H3 1 CAX CONECT H4 1 NAN CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAI CONECT H9 1 OAH CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAW CONECT H13 1 CAV CONECT H14 1 CAK CONECT H15 1 CAK CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAJ CONECT H20 1 CAJ CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAA CONECT H1 1 NAD END HET 27S 48 HETNAM 27S (5R,9R,10S)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3- HETNAM 2 27S yloxy)-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxyli HETNAM 3 27S c acid FORMUL 27S C16 H23 N3 O5 S1 RESIDUE 27U 54 CONECT C3 3 O1 C2 N1 CONECT O1 1 C3 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 C17 H1 H1A CONECT C17 3 C1 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N1 3 C3 C7 C4 CONECT C7 4 N1 C8 C6 H7 CONECT C8 3 C7 O2 N2 CONECT O2 1 C8 CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 N1 C5 H4 H4A CONECT N2 3 C8 C9 HN2 CONECT C9 4 N2 C10 H9 H9A CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C16 C12 CONECT C16 3 C13 N3 N4 CONECT N3 2 C16 HN3 CONECT N4 3 C16 HN4 HN4A CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H12 1 C12 CONECT H11 1 C11 END HET 27U 54 HETNAM 27U N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-proli HETNAM 2 27U namide FORMUL 27U C22 H26 N4 O2 RESIDUE 27V 48 CONECT OAG 1 CAT CONECT CAT 3 OAG NAM CAY CONECT NAM 3 CAT CAS H1 CONECT CAS 3 NAM NAD SAP CONECT NAD 2 CAS H2 CONECT SAP 2 CAS CAY CONECT CAY 4 CAT SAP CAX CAI CONECT CAX 4 CAY NAN CAW H3 CONECT NAN 3 CAX CAQ H4 CONECT CAQ 3 NAN OAE CAC CONECT OAE 1 CAQ CONECT CAC 4 CAQ H5 H6 H7 CONECT CAI 3 CAY CAU H8 CONECT CAU 3 CAI CAR CAL CONECT CAR 3 CAU OAH OAF CONECT OAH 1 CAR CONECT OAF 2 CAR H9 CONECT CAL 4 CAU CAW H10 H11 CONECT CAW 4 CAX CAL OAO H12 CONECT OAO 2 CAW CAV CONECT CAV 4 OAO CAK CAJ H13 CONECT CAK 4 CAV CAB H14 H15 CONECT CAB 4 CAK H16 H17 H18 CONECT CAJ 4 CAV CAA H19 H20 CONECT CAA 4 CAJ H21 H22 H23 CONECT H1 1 NAM CONECT H2 1 NAD CONECT H3 1 CAX CONECT H4 1 NAN CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAI CONECT H9 1 OAF CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAW CONECT H13 1 CAV CONECT H14 1 CAK CONECT H15 1 CAK CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAJ CONECT H20 1 CAJ CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAA END HET 27V 48 HETNAM 27V (2E,5S,9R,10S)-10-(acetylamino)-2-imino-4-oxo-9-(pentan HETNAM 2 27V -3-yloxy)-1-thia-3-azaspiro[4.5]dec-6-ene-7-carboxylic HETNAM 3 27V acid FORMUL 27V C16 H23 N3 O5 S1 RESIDUE 27W 35 CONECT N3 3 C11 H33 H2 CONECT C11 4 N3 C12 C16 H34 CONECT C12 4 C11 C13 H35 H36 CONECT C13 4 C12 C15 C14 H37 CONECT C15 4 C13 H38 H39 H40 CONECT C14 4 C13 H41 H42 H43 CONECT C16 4 C11 O6 C17 H44 CONECT O6 2 C16 H45 CONECT C17 4 C16 C23 C18 H46 CONECT C23 4 C17 H47 H48 H49 CONECT C18 4 C17 C44 H50 H51 CONECT C44 4 C18 H52 H53 H54 CONECT H33 1 N3 CONECT H34 1 C11 CONECT H35 1 C12 CONECT H36 1 C12 CONECT H37 1 C13 CONECT H38 1 C15 CONECT H39 1 C15 CONECT H40 1 C15 CONECT H41 1 C14 CONECT H42 1 C14 CONECT H43 1 C14 CONECT H44 1 C16 CONECT H45 1 O6 CONECT H46 1 C17 CONECT H47 1 C23 CONECT H48 1 C23 CONECT H49 1 C23 CONECT H50 1 C18 CONECT H51 1 C18 CONECT H52 1 C44 CONECT H53 1 C44 CONECT H54 1 C44 CONECT H2 1 N3 END HET 27W 35 HETNAM 27W (3R,4S,5S)-5-amino-3,7-dimethyloctan-4-ol FORMUL 27W C10 H23 N1 O1 RESIDUE 27X 32 CONECT C01 3 C02 C06 N15 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 N16 CONECT C04 3 C03 C05 N07 CONECT C05 3 C04 C06 C09 CONECT C06 3 C01 C05 N12 CONECT N07 3 C04 C08 C13 CONECT C08 3 N07 C09 O10 CONECT C09 3 C05 C08 C11 CONECT O10 1 C08 CONECT C11 3 C09 C14 H11 CONECT N12 2 C06 C14 CONECT C13 4 N07 H131 H132 H133 CONECT C14 3 C11 N12 C17 CONECT N15 3 C01 H151 H152 CONECT N16 3 C03 H161 H162 CONECT C17 3 C14 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 C20 CONECT C20 4 O19 H201 H202 H203 CONECT H02 1 C02 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H11 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET 27X 32 HETNAM 27X AMMOSAMIDE 272 FORMUL 27X C13 H12 N4 O3 RESIDUE 27Y 13 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 C08 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 BR C06 CONECT BR 1 C04 CONECT C06 3 C04 N07 H4 CONECT N07 3 C06 C08 H3 CONECT C08 3 C02 N07 O09 CONECT O09 1 C08 CONECT H1 1 O01 CONECT H2 1 C03 CONECT H4 1 C06 CONECT H3 1 N07 END HET 27Y 13 HETNAM 27Y 5-bromo-3-hydroxypyridin-2(1H)-one FORMUL 27Y C5 H4 Br1 N1 O2 RESIDUE 27Z 31 CONECT C1 3 C12 O21 N22 CONECT N1 2 C13 C14 CONECT O1 1 S2 CONECT S1 2 C12 C14 CONECT N2 3 C13 HN2 HN2A CONECT O2 1 S2 CONECT S2 4 O1 O2 N4 C18 CONECT N3 3 C14 C15 HN3 CONECT N4 3 S2 HN4 HN4A CONECT C12 3 C1 S1 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 S2 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 1 C1 CONECT N22 3 C1 HN22 HN2B CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN22 1 N22 CONECT HN2B 1 N22 END HET 27Z 31 HETNAM 27Z 4-amino-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-car HETNAM 2 27Z boxamide FORMUL 27Z C10 H11 N5 O3 S2 RESIDUE 280 14 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C3 C6 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 N2 C5 C7 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 END HET 280 14 HETNAM 280 1-methyl-1H-imidazole-5-carbaldehyde FORMUL 280 C5 H6 N2 O1 RESIDUE 281 58 CONECT C35 3 N42 C36 C34 CONECT N42 2 C35 S41 CONECT S41 2 N42 N40 CONECT N40 2 S41 C36 CONECT C36 3 C35 N40 C37 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C34 H39 CONECT C34 3 C35 C39 S32 CONECT S32 4 C34 O33 O32 N31 CONECT O33 1 S32 CONECT O32 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 2 P24 HO25 CONECT O26 1 P24 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HO25 1 O25 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 281 58 HETNAM 281 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(S)-{(1R)-1-[(2,1,3-B HETNAM 2 281 ENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDR HETNAM 3 281 OXY)PHOSPHORYL]PROPANOIC ACID FORMUL 281 C20 H25 N4 O6 P1 S2 RESIDUE 282 15 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 C3 N7 H8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 END HET 282 15 HETNAM 282 3-methoxypyridine FORMUL 282 C6 H7 N1 O1 RESIDUE 283 37 CONECT C 3 C1 C4 H CONECT C1 3 C C9 H1 CONECT C2 3 C3 C9 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C C3 O CONECT O 2 C4 C5 CONECT C5 4 O C8 H51 H52 CONECT C6 4 C7 H61 H62 H63 CONECT C7 2 C6 C8 CONECT C8 2 C5 C7 CONECT C9 3 C1 C2 S CONECT O1 1 S CONECT O2 1 S CONECT S 4 C9 O1 O2 N CONECT C10 4 N C13 H101 H102 CONECT N 3 S C10 C11 CONECT C11 4 N C12 H111 H112 CONECT C12 4 C11 S1 C13 H12 CONECT S1 2 C12 HS1 CONECT C13 4 C10 C12 H131 H132 CONECT H 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HS1 1 S1 CONECT H131 1 C13 CONECT H132 1 C13 END HET 283 37 HETNAM 283 (3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDIN HETNAM 2 283 E-3-THIOL FORMUL 283 C14 H17 N1 O3 S2 RESIDUE 284 20 CONECT N1 3 C2 C6 H1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C7 C5 H4 CONECT C7 4 C4 H71 H72 H73 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 H71A H72A CONECT H1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H5 1 C5 CONECT H71A 1 N7 CONECT H72A 1 N7 END HET 284 20 HETNAM 284 (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine FORMUL 284 C6 H12 N2 RESIDUE 285 21 CONECT N1 3 C2 C5 H1 CONECT C2 4 N1 C2M C3 H2 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 4 C2 C3M O4 H3 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT O4 2 C3 C5 CONECT C5 4 N1 O4 C5M H5 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H3 1 C3 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H5 1 C5 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M END HET 285 21 HETNAM 285 (2R,4R,5R)-2,4,5-trimethyl-1,3-oxazolidine FORMUL 285 C6 H13 N1 O1 RESIDUE 286 19 CONECT C1N 4 N1 H1N1 H1N2 H1N3 CONECT N1 3 C1N C2 C6 CONECT C2 3 N1 C3 C21 CONECT C3 3 C2 C4 H3 CONECT C21 3 C2 C22 H21 CONECT C22 3 C21 H221 H222 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H1N1 1 C1N CONECT H1N2 1 C1N CONECT H1N3 1 C1N CONECT H3 1 C3 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 286 19 HETNAM 286 2-ethenyl-1-methylpyridinium FORMUL 286 C8 H10 N1 1+ RESIDUE 287 60 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C7 C10 H4 CONECT C5 3 C2 C12 H5 CONECT C6 3 C3 C12 H6 CONECT C7 3 C4 C13 H7 CONECT C8 3 C10 C15 H8 CONECT C9 3 C11 N28 H9 CONECT C10 3 C4 C8 C19 CONECT C11 3 C9 C14 C20 CONECT C12 3 C5 C6 C25 CONECT C13 3 C7 C15 C21 CONECT C14 3 C11 C16 C22 CONECT C15 3 C8 C13 N29 CONECT C16 3 C14 C18 N28 CONECT C17 3 N26 N27 H17 CONECT C18 3 C16 N27 N29 CONECT C19 3 C10 N31 O32 CONECT C20 3 C11 N30 O33 CONECT C21 4 C13 H211 H212 H213 CONECT C22 4 C14 H221 H222 H223 CONECT C23 4 C25 H231 H232 H233 CONECT C24 4 O34 H241 H242 H243 CONECT C25 4 C12 C23 N30 H25 CONECT N26 2 C17 N28 CONECT N27 2 C17 C18 CONECT N28 3 C9 C16 N26 CONECT N29 3 C15 C18 H29 CONECT N30 3 C20 C25 H30 CONECT N31 3 C19 O34 H31 CONECT O32 1 C19 CONECT O33 1 C20 CONECT O34 2 C24 N31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 C25 CONECT H29 1 N29 CONECT H30 1 N30 CONECT H31 1 N31 END HET 287 60 HETNAM 287 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl HETNAM 2 287 -N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6- HETNAM 3 287 carboxamide FORMUL 287 C25 H26 N6 O3 RESIDUE 288 49 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 N5 C6 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 C8 H4 CONECT N5 3 C2 C7 HN5 CONECT C6 3 C2 C9 H6 CONECT C7 3 C3 N5 C10 CONECT C8 3 C4 C9 CL11 CONECT C9 3 C6 C8 H9 CONECT C10 3 C7 N12 O13 CONECT CL11 1 C8 CONECT N12 3 C10 C14 H12 CONECT O13 1 C10 CONECT C14 4 N12 C15 H141 H142 CONECT C15 4 C14 N16 O17 H15 CONECT N16 3 C15 C18 C19 CONECT O17 2 C15 H17 CONECT C18 4 N16 C20 C21 H18 CONECT C19 4 N16 C22 H191 H192 CONECT C20 4 C18 C23 H201 H202 CONECT C21 4 C18 C24 H211 H212 CONECT C22 4 C19 O25 H221 H222 CONECT C23 4 C20 C24 H231 H232 CONECT C24 4 C21 C23 H241 H242 CONECT O25 2 C22 H25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 N12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H17 1 O17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 END HET 288 49 HETNAM 288 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2-HY HETNAM 2 288 DROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE FORMUL 288 C18 H24 Cl1 N3 O3 RESIDUE 289 28 CONECT O7 2 C7 HO7 CONECT C7 4 O7 C6 H7 H7A CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT HO7 1 O7 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET 289 28 HETNAM 289 D-glycero-alpha-D-manno-heptopyranose FORMUL 289 C7 H14 O7 RESIDUE 28A 27 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 C15 CONECT C03 3 C02 C04 H2 CONECT C04 4 C03 C05 H3 H4 CONECT C05 3 C04 C06 N14 CONECT C06 3 C05 C07 C13 CONECT C07 3 C06 C08 H5 CONECT C08 3 C07 O09 C11 CONECT O09 2 C08 C10 CONECT C10 4 O09 H6 H7 H8 CONECT C11 3 C08 C12 H9 CONECT C12 3 C11 C13 H10 CONECT C13 3 C06 C12 H11 CONECT N14 2 C05 C15 CONECT C15 3 C02 N14 O16 CONECT O16 1 C15 CONECT H1 1 O01 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C04 CONECT H5 1 C07 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C13 END HET 28A 27 HETNAM 28A 3-hydroxy-6-(3-methoxyphenyl)pyridin-2(5H)-one FORMUL 28A C12 H11 N1 O3 RESIDUE 28B 24 CONECT O01 1 C02 CONECT C02 3 O01 C03 N16 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 H1 CONECT C05 3 C03 C06 H2 CONECT C06 3 C05 C07 C15 CONECT C07 3 C06 C08 C14 CONECT C08 3 C07 C09 H3 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 C14 CONECT C12 2 C11 N13 CONECT N13 1 C12 CONECT C14 3 C07 C11 H6 CONECT C15 3 C06 N16 H7 CONECT N16 3 C02 C15 H8 CONECT H1 1 O04 CONECT H2 1 C05 CONECT H3 1 C08 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 N16 END HET 28B 24 HETNAM 28B 3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile FORMUL 28B C12 H8 N2 O2 RESIDUE 28C 35 CONECT CAA 4 CAP H1 H2 H3 CONECT CAP 3 CAA CAH NAM CONECT CAH 3 CAP CAR H4 CONECT NAM 2 CAP NAT CONECT NAT 3 NAM CAG CAS CONECT CAG 3 NAT NAK H5 CONECT NAK 2 CAG NAL CONECT NAL 2 NAK CAS CONECT CAS 3 NAT NAL CAR CONECT CAR 3 CAH CAS NAN CONECT NAN 3 CAR CAI H6 CONECT CAI 4 NAN CAJ H7 H8 CONECT CAJ 4 CAI CAQ H9 H10 CONECT CAQ 3 CAJ CAE CAF CONECT CAE 3 CAQ CAC H11 CONECT CAC 3 CAE CAO H12 CONECT CAO 3 CAC OAB CAD CONECT OAB 2 CAO H13 CONECT CAD 3 CAO CAF H14 CONECT CAF 3 CAQ CAD H15 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAG CONECT H6 1 NAN CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 CAJ CONECT H11 1 CAE CONECT H12 1 CAC CONECT H13 1 OAB CONECT H14 1 CAD CONECT H15 1 CAF END HET 28C 35 HETNAM 28C 4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)ami HETNAM 2 28C no]ethyl}phenol FORMUL 28C C14 H15 N5 O1 RESIDUE 28D 48 CONECT C01 3 C02 N04 C09 CONECT C02 2 C01 N03 CONECT N03 1 C02 CONECT N04 3 C01 C05 N08 CONECT C05 3 N04 N06 H051 CONECT N06 2 C05 C07 CONECT C07 3 N06 N08 H071 CONECT N08 2 N04 C07 CONECT C09 3 C01 C10 H091 CONECT C10 3 C09 C11 C30 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 N14 C29 CONECT N14 3 C13 N15 H141 CONECT N15 2 N14 C16 CONECT C16 3 N15 C17 C29 CONECT C17 3 C16 C18 C28 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 O20 C22 CONECT O20 2 C19 C21 CONECT C21 4 O20 H213 H211 H212 CONECT C22 3 C19 O23 C25 CONECT O23 2 C22 C24 CONECT C24 4 O23 H243 H241 H242 CONECT C25 3 C22 O26 C28 CONECT O26 2 C25 C27 CONECT C27 4 O26 H273 H272 H271 CONECT C28 3 C17 C25 H281 CONECT C29 3 C13 C16 C30 CONECT C30 3 C10 C29 H301 CONECT H051 1 C05 CONECT H071 1 C07 CONECT H091 1 C09 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H141 1 N14 CONECT H181 1 C18 CONECT H213 1 C21 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H243 1 C24 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H273 1 C27 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H301 1 C30 END HET 28D 48 HETNAM 28D (2Z)-2-(1H-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyph HETNAM 2 28D enyl)-1H-indazol-5-yl]prop-2-enenitrile FORMUL 28D C21 H18 N6 O3 RESIDUE 28E 35 CONECT OAB 2 CAT H1 CONECT CAT 3 OAB CAK CAN CONECT CAK 3 CAT CAY H2 CONECT CAY 3 CAK OAG CBD CONECT OAG 2 CAY H3 CONECT CBD 3 CAY CAP CBC CONECT CAP 4 CBD CBE H4 H5 CONECT CAN 3 CAT CBC H6 CONECT CBC 3 CBD CAN OAR CONECT OAR 2 CBC CBF CONECT CBF 4 OAR CBE CBA H7 CONECT CBE 4 CAP CBF OAQ H8 CONECT OAQ 2 CBE H9 CONECT CBA 3 CBF CAO CAJ CONECT CAO 3 CBA CAV H10 CONECT CAV 3 CAO OAD CAU CONECT OAD 2 CAV H11 CONECT CAU 3 CAV OAC CAI CONECT OAC 2 CAU H12 CONECT CAI 3 CAU CAJ H13 CONECT CAJ 3 CBA CAI H14 CONECT H1 1 OAB CONECT H2 1 CAK CONECT H3 1 OAG CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CAN CONECT H7 1 CBF CONECT H8 1 CBE CONECT H9 1 OAQ CONECT H10 1 CAO CONECT H11 1 OAD CONECT H12 1 OAC CONECT H13 1 CAI CONECT H14 1 CAJ END HET 28E 35 HETSYN 28E Epicatechin HETNAM 28E (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene HETNAM 2 28E -3,5,7-triol FORMUL 28E C15 H14 O6 RESIDUE 28F 48 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N3 H4 H5 CONECT O5 1 C4 CONECT N6 3 C7 C4 H6 CONECT C7 3 N6 N8 S15 CONECT C9 3 C10 C14 N8 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 C12 C23 CONECT C12 3 C11 N13 O16 CONECT C14 3 C9 N13 S15 CONECT C19 4 C20 C18 H8 H9 CONECT C20 4 C19 O21 H10 H11 CONECT C22 4 C18 O21 H12 H13 CONECT C24 3 N25 C23 H14 CONECT N25 2 C24 C26 CONECT N3 3 C2 C4 H15 CONECT C4 3 O5 N6 N3 CONECT N8 2 C7 C9 CONECT N13 2 C12 C14 CONECT S15 2 C7 C14 CONECT O16 2 C12 C17 CONECT C17 4 O16 C18 H16 H17 CONECT C18 4 C19 C22 C17 H18 CONECT O21 2 C20 C22 CONECT C23 3 C11 C24 C28 CONECT C26 3 N25 N27 H19 CONECT N27 2 C26 C28 CONECT C28 3 C23 N27 H20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N6 CONECT H7 1 C10 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 N3 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C26 CONECT H20 1 C28 END HET 28F 48 HETNAM 28F 1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3 HETNAM 2 28F -ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea FORMUL 28F C18 H20 N6 O3 S1 RESIDUE 28G 55 CONECT C1 3 C2 H1 H2 CONECT C2 3 C1 C3 H3 CONECT C3 4 C2 N4 H4 H5 CONECT C8 3 N9 N7 S16 CONECT C10 3 C11 C15 N9 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C26 CONECT C13 3 C12 O17 N14 CONECT C15 3 C10 N14 S16 CONECT O17 2 C13 C18 CONECT C19 4 C18 N20 H7 H8 CONECT C21 4 C22 N20 H9 H10 CONECT C22 4 C21 O23 H11 H12 CONECT C24 4 C25 O23 H13 H14 CONECT C27 3 C28 C26 H15 CONECT C31 3 C26 N30 H16 CONECT C28 3 C27 C29 H17 CONECT C29 3 C28 N30 H18 CONECT C26 3 C12 C27 C31 CONECT C5 3 N7 N4 O6 CONECT C25 4 C24 N20 H19 H20 CONECT C18 4 O17 C19 H21 H22 CONECT N30 2 C31 C29 CONECT N9 2 C8 C10 CONECT N14 2 C13 C15 CONECT N20 3 C19 C21 C25 CONECT N7 3 C8 C5 H24 CONECT N4 3 C3 C5 H25 CONECT O6 1 C5 CONECT O23 2 C22 C24 CONECT S16 2 C8 C15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C11 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C27 CONECT H16 1 C31 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H24 1 N7 CONECT H25 1 N4 END HET 28G 55 HETNAM 28G 1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]th HETNAM 2 28G iazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea FORMUL 28G C21 H24 N6 O3 S1 RESIDUE 28H 24 CONECT CCB 4 CCA H1 H2 H3 CONECT CCA 4 CCB CCC CBZ H4 CONECT CCC 4 CCA H5 H6 H7 CONECT CBZ 4 CCA OCF CBY H8 CONECT OCF 2 CBZ H9 CONECT CBY 4 CBZ CCE CBX H10 CONECT CCE 4 CBY H11 H12 H13 CONECT CBX 3 CBY OCD OXT CONECT OCD 1 CBX CONECT H1 1 CCB CONECT H2 1 CCB CONECT H3 1 CCB CONECT H4 1 CCA CONECT H5 1 CCC CONECT H6 1 CCC CONECT H7 1 CCC CONECT H8 1 CBZ CONECT H9 1 OCF CONECT H10 1 CBY CONECT H11 1 CCE CONECT H12 1 CCE CONECT H13 1 CCE CONECT OXT 2 CBX HXT CONECT HXT 1 OXT END HET 28H 24 HETNAM 28H (2R,3R)-3-hydroxy-2,4-dimethylpentanoic acid FORMUL 28H C7 H14 O3 RESIDUE 28J 22 CONECT N 3 CA H20 H2 CONECT CA 4 N CB C H21 CONECT CB 4 CA CG2 CG1 H22 CONECT CG2 4 CB H23 H24 H25 CONECT CG1 4 CB CD1 H26 H27 CONECT CD1 4 CG1 H28 H29 H30 CONECT C 3 CA O OXT CONECT O 1 C CONECT H20 1 N CONECT H21 1 CA CONECT H22 1 CB CONECT H23 1 CG2 CONECT H24 1 CG2 CONECT H25 1 CG2 CONECT H26 1 CG1 CONECT H27 1 CG1 CONECT H28 1 CD1 CONECT H29 1 CD1 CONECT H30 1 CD1 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 28J 22 HETNAM 28J D-alloisoleucine FORMUL 28J C6 H13 N1 O2 RESIDUE 28K 21 CONECT CAH 4 CBP CAG H40 O1 CONECT CBP 4 CAH H41 H42 H43 CONECT CAG 4 CAH OBO CBN CAF CONECT OBO 2 CAG CBN CONECT CBN 4 CAG OBO H44 H45 CONECT CAF 3 CAG CAE H46 CONECT CAE 3 CAF CAD H47 CONECT CAD 3 CAE OBM OXT CONECT OBM 1 CAD CONECT H40 1 CAH CONECT H41 1 CBP CONECT H42 1 CBP CONECT H43 1 CBP CONECT H44 1 CBN CONECT H45 1 CBN CONECT H46 1 CAF CONECT H47 1 CAE CONECT OXT 2 CAD HXT CONECT HXT 1 OXT CONECT O1 2 CAH H1 CONECT H1 1 O1 END HET 28K 21 HETNAM 28K (2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2- HETNAM 2 28K enoic acid FORMUL 28K C7 H10 O4 RESIDUE 28L 65 CONECT C1 4 S2 H1 H2 H3 CONECT S2 4 C1 N3 O35 O36 CONECT N3 3 S2 C4 H4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C9 H6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C6 C8 C10 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 N12 H9 CONECT N12 2 C11 C15 CONECT C13 3 C10 C14 H10 CONECT C14 3 C13 C15 C32 CONECT C15 3 N12 C14 C16 CONECT C16 3 C15 C17 C26 CONECT C17 3 C16 C18 C24 CONECT C18 3 C17 C19 H11 CONECT C19 4 C18 C20 H12 H13 CONECT C20 3 C19 O21 N23 CONECT O21 2 C20 C22 CONECT C22 4 O21 H14 H15 H16 CONECT N23 2 C20 C24 CONECT C24 3 C17 N23 O25 CONECT O25 1 C24 CONECT C26 3 C16 C27 H17 CONECT C27 3 C26 C28 C32 CONECT C28 4 C27 C29 C30 C31 CONECT C29 4 C28 H18 H19 H20 CONECT C30 4 C28 H21 H22 H23 CONECT C31 4 C28 H24 H25 H26 CONECT C32 3 C14 C27 O33 CONECT O33 2 C32 C34 CONECT C34 4 O33 H27 H28 H29 CONECT O35 1 S2 CONECT O36 1 S2 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C11 CONECT H10 1 C13 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C26 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H23 1 C30 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C34 CONECT H28 1 C34 CONECT H29 1 C34 END HET 28L 65 HETNAM 28L N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dih HETNAM 2 28L ydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamid HETNAM 3 28L e FORMUL 28L C27 H29 N3 O5 S1 RESIDUE 28M 66 CONECT C1 3 C2 C6 C28 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C24 CONECT C4 3 C3 C5 O22 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 H2 CONECT C9 3 C8 C10 N11 CONECT C10 3 C5 C9 H3 CONECT N11 3 C9 C12 C15 CONECT C12 4 N11 C13 H4 H5 CONECT C13 4 C12 C14 H6 H7 CONECT C14 4 C13 C15 C16 H8 CONECT C15 4 N11 C14 H9 H10 CONECT C16 4 C14 N17 H11 H12 CONECT N17 3 C16 S18 H13 CONECT S18 4 N17 O19 O20 C21 CONECT O19 1 S18 CONECT O20 1 S18 CONECT C21 4 S18 H14 H15 H16 CONECT O22 2 C4 C23 CONECT C23 4 O22 H17 H18 H19 CONECT C24 4 C3 C25 C26 C27 CONECT C25 4 C24 H20 H21 H22 CONECT C26 4 C24 H23 H24 H25 CONECT C27 4 C24 H26 H27 H28 CONECT C28 3 C1 C29 C35 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C33 H29 CONECT C33 3 N31 C34 H30 CONECT C34 3 C33 C35 H31 CONECT C35 3 C28 C34 H32 CONECT H1 1 C2 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 N17 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 N31 CONECT H30 1 C33 CONECT H31 1 C34 CONECT H32 1 C35 END HET 28M 66 HETNAM 28M N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydro HETNAM 2 28M pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)metha HETNAM 3 28M nesulfonamide FORMUL 28M C25 H32 N4 O4 S1 RESIDUE 28N 20 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 O6 C14 CONECT C7 4 C8 O6 H7 H7A CONECT C8 3 C7 N9 N13 CONECT C15 3 C14 C2 H15 CONECT O12 1 C11 CONECT C11 3 O12 O10 N13 CONECT O10 2 C11 N9 CONECT N9 2 C8 O10 CONECT N13 3 C8 C11 C14 CONECT O6 2 C5 C7 CONECT C14 3 C5 C15 N13 CONECT C2 3 C15 BR1 C3 CONECT BR1 1 C2 CONECT C3 3 C4 C2 H3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H15 1 C15 CONECT H3 1 C3 END HET 28N 20 HETNAM 28N 8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-on HETNAM 2 28N e FORMUL 28N C9 H5 Br1 N2 O3 RESIDUE 28O 38 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 O11 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H3 CONECT C7 4 C5 C8 C9 C10 CONECT C8 4 C7 H4 H5 H6 CONECT C9 4 C7 H7 H8 H9 CONECT C10 4 C7 H10 H11 H12 CONECT O11 2 C4 C12 CONECT C12 4 O11 H13 H14 H15 CONECT C13 3 C1 C14 C20 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C18 H17 CONECT C18 3 N16 C19 H16 CONECT C19 3 C18 C20 H18 CONECT C20 3 C13 C19 H19 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H17 1 N16 CONECT H16 1 C18 CONECT H18 1 C19 CONECT H19 1 C20 END HET 28O 38 HETNAM 28O 3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one FORMUL 28O C16 H19 N1 O2 RESIDUE 28P 49 CONECT CAQ 3 CAR CAP HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAP HAU CONECT CAP 3 CAQ CAU CAO CONECT CAO 4 CAP CAN HAO HAOA CONECT CAN 3 CAO CAV CAM CONECT CAV 3 CAN CAW HAV CONECT CAW 3 CAV CAK HAW CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAW CAL OAJ CONECT OAJ 2 CAK CAI CONECT CAI 4 OAJ CAH HAI HAIA CONECT CAH 4 CAI CAG HAH HAHA CONECT CAG 4 CAH N1 HAG HAGA CONECT N1 3 CAG CAX CAB CONECT CAX 4 N1 HAX HAXA HAXB CONECT CAB 4 N1 CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 3 CAC OAF OAE CONECT OAF 1 CAD CONECT OAE 2 CAD HOAE CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HOAE 1 OAE END HET 28P 49 HETNAM 28P N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine FORMUL 28P C20 H25 N1 O3 RESIDUE 28Q 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C30 CONECT C3 3 C2 C4 O28 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C13 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 N11 H5 CONECT N11 3 C10 C13 H6 CONECT C13 3 C7 N11 O14 CONECT O14 1 C13 CONECT C15 4 C4 C16 H7 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H11 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 C21 N23 CONECT C21 3 C20 C22 H13 CONECT C22 3 C17 C21 H14 CONECT N23 3 C20 S24 H15 CONECT S24 4 N23 O25 O26 C27 CONECT O25 1 S24 CONECT O26 1 S24 CONECT C27 4 S24 H16 H17 H18 CONECT O28 2 C3 C29 CONECT C29 4 O28 H19 H20 H21 CONECT C30 4 C2 C31 C32 C33 CONECT C31 4 C30 H22 H23 H24 CONECT C32 4 C30 H25 H26 H27 CONECT C33 4 C30 H28 H29 H30 CONECT H1 1 C1 CONECT H2 1 C5 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 N11 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 N23 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C29 CONECT H22 1 C31 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C33 END HET 28Q 62 HETNAM 28Q N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyr HETNAM 2 28Q idin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide FORMUL 28Q C25 H30 N2 O4 S1 RESIDUE 28R 58 CONECT C1 3 C2 C6 C27 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 O21 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H2 CONECT C7 3 C5 N8 O11 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 C15 CONECT C10 3 C9 O11 C12 CONECT O11 2 C7 C10 CONECT C12 3 C10 C13 H3 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 N16 CONECT C15 3 C9 C14 H5 CONECT N16 3 C14 S17 H6 CONECT S17 4 N16 O18 O19 C20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT C20 4 S17 H7 H8 H9 CONECT O21 2 C4 C22 CONECT C22 4 O21 H10 H11 H12 CONECT C23 4 C3 C24 C25 C26 CONECT C24 4 C23 H13 H14 H15 CONECT C25 4 C23 H16 H17 H18 CONECT C26 4 C23 H19 H20 H21 CONECT C27 3 C1 C28 C34 CONECT C28 3 C27 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C32 H22 CONECT C32 3 N30 C33 H23 CONECT C33 3 C32 C34 H24 CONECT C34 3 C27 C33 H25 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 N16 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 N30 CONECT H23 1 C32 CONECT H24 1 C33 CONECT H25 1 C34 END HET 28R 58 HETNAM 28R N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridi HETNAM 2 28R n-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide FORMUL 28R C24 H25 N3 O5 S1 RESIDUE 28S 25 CONECT C1 3 BR1 C2 C6 CONECT N1 2 C7 C8 CONECT BR1 1 C1 CONECT C2 3 C1 C3 H2 CONECT N2 2 C4 C8 CONECT C3 3 C2 C4 H3 CONECT N3 3 C7 C9 HN3 CONECT C4 3 N2 C3 C5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 N3 C5 CONECT C8 3 N1 N2 H8 CONECT C9 4 N3 C10 H9 H9A CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 H11 H11A CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 END HET 28S 25 HETSYN 28S SMER28 HETNAM 28S 6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine FORMUL 28S C11 H10 Br1 N3 RESIDUE 28T 39 CONECT OAA 1 CAN CONECT CAN 3 OAA OAD CAR CONECT OAD 2 CAN H1 CONECT CAR 4 CAN CAK NAS H2 CONECT CAK 4 CAR CAF H3 H4 CONECT CAF 4 CAK CAL H5 H6 CONECT CAL 4 CAF NAS H7 H8 CONECT NAS 3 CAR CAL CAP CONECT CAP 3 NAS OAC CAI CONECT OAC 1 CAP CONECT CAI 4 CAP CAH H9 H10 CONECT CAH 4 CAI C H11 H12 CONECT C 3 CAH O CA CONECT O 1 C CONECT CA 4 C CB N H13 CONECT CB 4 CA CG H14 H15 CONECT CG 4 CB CD H16 H17 CONECT CD 4 CG N H18 H19 CONECT N 3 CA CD H20 CONECT H1 1 OAD CONECT H2 1 CAR CONECT H3 1 CAK CONECT H4 1 CAK CONECT H5 1 CAF CONECT H6 1 CAF CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAH CONECT H12 1 CAH CONECT H13 1 CA CONECT H14 1 CB CONECT H15 1 CB CONECT H16 1 CG CONECT H17 1 CG CONECT H18 1 CD CONECT H19 1 CD CONECT H20 1 N END HET 28T 39 HETNAM 28T 1-{4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl}-L-proline FORMUL 28T C13 H20 N2 O4 RESIDUE 28U 42 CONECT C4 4 C3 H1 H2 H3 CONECT C5 4 C6 C3 H4 H5 CONECT C6 4 C5 C7 H6 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 H11 H12 H13 CONECT C13 3 C15 C12 C14 CONECT C15 4 C13 H15 H16 H17 CONECT O16 2 C3 H18 CONECT C3 4 C4 C5 O16 C2 CONECT C2 3 C3 C1 H19 CONECT C1 3 C2 H20 H21 CONECT C9 4 C8 C11 H22 H23 CONECT C11 4 C9 C12 H24 H25 CONECT C12 3 C13 C11 H26 CONECT C14 4 C13 H28 H29 H30 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 O16 CONECT H19 1 C2 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H24 1 C11 CONECT H25 1 C11 CONECT H26 1 C12 CONECT H28 1 C14 CONECT H29 1 C14 CONECT H30 1 C14 END HET 28U 42 HETSYN 28U trans-Nerolidol HETNAM 28U (3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol FORMUL 28U C15 H26 O1 RESIDUE 28V 59 CONECT S1 4 O2 O3 N4 C33 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 C5 H1 CONECT C5 3 N4 C6 C10 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H4 CONECT C10 3 C5 C9 H5 CONECT C11 3 C8 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 O31 CONECT C15 3 C14 C16 C27 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 C19 CONECT C18 3 C13 C17 H9 CONECT C19 3 C17 C20 C26 CONECT C20 3 C19 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 N24 H10 CONECT N24 2 N22 C25 CONECT C25 3 N24 C26 H11 CONECT C26 3 C19 C25 H12 CONECT C27 4 C15 C28 C29 C30 CONECT C28 4 C27 H13 H14 H15 CONECT C29 4 C27 H16 H17 H18 CONECT C30 4 C27 H19 H20 H21 CONECT O31 2 C14 C32 CONECT C32 4 O31 H22 H23 H24 CONECT C33 4 S1 H25 H26 H27 CONECT H1 1 N4 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C16 CONECT H9 1 C18 CONECT H10 1 N22 CONECT H11 1 C25 CONECT H12 1 C26 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C32 CONECT H23 1 C32 CONECT H24 1 C32 CONECT H25 1 C33 CONECT H26 1 C33 CONECT H27 1 C33 END HET 28V 59 HETNAM 28V N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydr HETNAM 2 28V opyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamid HETNAM 3 28V e FORMUL 28V C24 H27 N3 O4 S1 RESIDUE 28W 63 CONECT CAL 3 CAJ CBB H1 CONECT CAJ 3 CAL CAI H2 CONECT CAI 3 CAJ CAK H3 CONECT CAK 3 CAI CAM H4 CONECT CAM 3 CAK CBB H5 CONECT CBB 3 CAL CAM CAQ CONECT CAQ 4 CBB NAU H6 H7 CONECT NAU 3 CAQ CAZ H8 CONECT CAZ 3 NAU OAE CBI CONECT OAE 1 CAZ CONECT CBI 4 CAZ N CBD H9 CONECT N 3 CBI CA H10 CONECT CA 4 N CB C H12 CONECT CB 4 CA CG H13 H14 CONECT CG 4 CB CD2 CD1 H15 CONECT CD2 4 CG H16 H17 H18 CONECT CD1 4 CG H19 H20 H21 CONECT C 3 CA O NAT CONECT O 1 C CONECT NAT 3 C OAG H22 CONECT OAG 2 NAT H23 CONECT CBD 3 CBI CBF CBC CONECT CBF 3 CBD CAO CBE CONECT CAO 3 CBF CAN H24 CONECT CAN 3 CAO CBA H25 CONECT CBA 3 CAN CLH CAP CONECT CLH 1 CBA CONECT CAP 3 CBA CBE H26 CONECT CBE 3 CBF CAP NAW CONECT NAW 3 CBE CBC H27 CONECT CBC 3 CBD NAW CAX CONECT CAX 3 CBC OAC NAS CONECT OAC 1 CAX CONECT NAS 3 CAX OAF H28 CONECT OAF 2 NAS H29 CONECT H1 1 CAL CONECT H2 1 CAJ CONECT H3 1 CAI CONECT H4 1 CAK CONECT H5 1 CAM CONECT H6 1 CAQ CONECT H7 1 CAQ CONECT H8 1 NAU CONECT H9 1 CBI CONECT H10 1 N CONECT H12 1 CA CONECT H13 1 CB CONECT H14 1 CB CONECT H15 1 CG CONECT H16 1 CD2 CONECT H17 1 CD2 CONECT H18 1 CD2 CONECT H19 1 CD1 CONECT H20 1 CD1 CONECT H21 1 CD1 CONECT H22 1 NAT CONECT H23 1 OAG CONECT H24 1 CAO CONECT H25 1 CAN CONECT H26 1 CAP CONECT H27 1 NAW CONECT H28 1 NAS CONECT H29 1 OAF END HET 28W 63 HETNAM 28W 3-[(1R)-2-(benzylamino)-1-{[(2S)-1-(hydroxyamino)-4-met HETNAM 2 28W hyl-1-oxopentan-2-yl]amino}-2-oxoethyl]-6-chloro-N-hydr HETNAM 3 28W oxy-1H-indole-2-carboxamide FORMUL 28W C24 H28 Cl1 N5 O5 RESIDUE 28X 36 CONECT C 3 CA O OXT CONECT CA 4 C N CB HA CONECT N 3 CA H2 H CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB P59 CONECT P59 4 OG1 O60 O69 O61 CONECT O60 1 P59 CONECT O69 2 P59 H58 CONECT CG2 4 CB HG21 HG22 HG23 CONECT O 1 C CONECT O61 2 P59 C62 CONECT C62 4 O61 C63 H64 H65 CONECT C63 4 C62 C64 H66 H67 CONECT C64 4 C63 O66 C67 H68 CONECT O66 2 C64 H69 CONECT C67 4 C64 O68 H70 H71 CONECT O68 2 C67 H72 CONECT HA 1 CA CONECT H2 1 N CONECT HB 1 CB CONECT H58 1 O69 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H64 1 C62 CONECT H65 1 C62 CONECT H66 1 C63 CONECT H67 1 C63 CONECT H68 1 C64 CONECT H69 1 O66 CONECT H70 1 C67 CONECT H71 1 C67 CONECT H72 1 O68 CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 28X 36 HETNAM 28X O-[(R)-{[(3R)-3,4-dihydroxybutyl]oxy}(hydroxy)phosphory HETNAM 2 28X l]-L-threonine FORMUL 28X C8 H18 N1 O8 P1 RESIDUE 28Y 18 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 O6 CONECT C8 3 N7 N9 H1 CONECT N1 3 C6 C2 H2 CONECT N2 2 CAB C2 CONECT N3 3 C4 CAD C2 CONECT O6 1 C6 CONECT N7 3 C5 C8 H3 CONECT N9 2 C4 C8 CONECT CAD 3 N3 CAB H5 CONECT CAB 3 N2 CAD H6 CONECT C2 3 N1 N2 N3 CONECT H1 1 C8 CONECT H2 1 N1 CONECT H3 1 N7 CONECT H5 1 CAD CONECT H6 1 CAB END HET 28Y 18 HETSYN 28Y N2,3-ethenoguanine HETNAM 28Y 3H-imidazo[2,1-b]purin-4(5H)-one FORMUL 28Y C7 H5 N5 O1 RESIDUE 28Z 67 CONECT O4 1 C4 CONECT C4 3 O4 C4A N3 CONECT C4A 3 C4 C8A N5 CONECT N3 3 C4 C2 H4 CONECT C8A 3 C4A N8 N1 CONECT N5 2 C4A C6 CONECT C2 3 N3 N1 N2 CONECT N8 2 C8A C7 CONECT N1 2 C8A C2 CONECT C6 3 N5 C7 C9 CONECT N2 3 C2 H2 H3 CONECT C7 3 N8 C6 H1 CONECT C9 4 C6 N10 H5 H6 CONECT N10 3 C9 CBH H7 CONECT CBH 3 N10 CAL CAK CONECT CAL 3 CBH CAN H10 CONECT CAK 3 CBH CAM H8 CONECT CAN 3 CAL CBI H11 CONECT CAM 3 CAK CBI H9 CONECT CBI 3 CAN CAM CBF CONECT CBF 3 CBI OAF NBA CONECT OAF 1 CBF CONECT NBA 3 CBF CBO H12 CONECT CBO 4 NBA CBD CAS H13 CONECT CBD 3 CBO OAI OAD CONECT OAI 1 CBD CONECT CAS 4 CBO CAQ H15 H16 CONECT CAQ 4 CAS CBE H17 H18 CONECT CBE 3 CAQ OAE N CONECT OAE 1 CBE CONECT OAD 2 CBD H14 CONECT N 3 CBE CA H19 CONECT CA 4 N C CB H20 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT CB 4 CA CG H22 H23 CONECT CG 4 CB CD H24 H25 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD H26 CONECT O 2 C H21 CONECT H4 1 N3 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H1 1 C7 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 N10 CONECT H10 1 CAL CONECT H8 1 CAK CONECT H11 1 CAN CONECT H9 1 CAM CONECT H12 1 NBA CONECT H13 1 CBO CONECT H15 1 CAS CONECT H16 1 CAS CONECT H17 1 CAQ CONECT H18 1 CAQ CONECT H14 1 OAD CONECT H19 1 N CONECT H20 1 CA CONECT H22 1 CB CONECT H23 1 CB CONECT H24 1 CG CONECT H25 1 CG CONECT H26 1 OE2 CONECT H21 1 O END HET 28Z 67 HETNAM 28Z N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]a HETNAM 2 28Z mino}benzoyl)-L-gamma-glutamyl-L-glutamic acid FORMUL 28Z C24 H26 N8 O9 RESIDUE 290 17 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 C61 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 3 C4 C2 HN3 CONECT O2 1 C2 CONECT C2 3 N1 N3 O2 CONECT C61 4 C6 H61 H61A H61B CONECT N9 3 C4 C8 HN9 CONECT N7 2 C5 C8 CONECT H8 1 C8 CONECT HN3 1 N3 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H61B 1 C61 CONECT HN9 1 N9 END HET 290 17 HETNAM 290 6-methyl-3,9-dihydro-2H-purin-2-one FORMUL 290 C6 H6 N4 O1 RESIDUE 291 39 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H7 H7A CONECT O1 2 C1 C9 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C8 CONECT C8 3 O7 N1 O8 CONECT N1 3 C8 HN1 HN1A CONECT O8 1 C8 CONECT C9 4 O1 C10 H9 H9A CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 H11 H11A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 END HET 291 39 HETNAM 291 prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-he HETNAM 2 291 ptopyranoside FORMUL 291 C11 H19 N1 O8 RESIDUE 292 39 CONECT C1 4 C2 C3 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C1 C2 C4 H3 CONECT C4 3 C3 C5 N8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 N9 CONECT N7 3 C6 N8 H7 CONECT N8 2 C4 N7 CONECT N9 3 C6 C10 H9 CONECT C10 3 N9 C11 O22 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C15 C21 H18 CONECT C19 3 C14 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 H21 CONECT O22 1 C10 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 N7 CONECT H9 1 N9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 292 39 HETSYN 292 PNU-292137 INHIBITOR HETNAM 292 N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMI HETNAM 2 292 DE FORMUL 292 C18 H17 N3 O1 RESIDUE 293 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H7 H7A CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 HO7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET 293 27 HETSYN 293 2-deoxy-L-glycero-D-manno-heptose HETNAM 293 (2S,4R,5S,6R)-6-((S)-1,2-dihydroxyethyl)tetrahydro-2H-p HETNAM 2 293 yran-2,4,5-triol FORMUL 293 C7 H14 O6 RESIDUE 294 48 CONECT C10 4 C5 C9 H10 H10A CONECT C14 3 C15 C19 S11 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C21 3 C22 C26 O20 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C24 F28 F29 F30 CONECT O1 2 N2 HO1 CONECT N2 3 O1 C3 HN2 CONECT C3 3 N2 O4 C5 CONECT O4 1 C3 CONECT C5 4 C10 C3 C6 S11 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 4 C10 O8 H9 H9A CONECT S11 4 C14 C5 O12 O13 CONECT O12 1 S11 CONECT O13 1 S11 CONECT O20 2 C17 C21 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 END HET 294 48 HETNAM 294 N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulf HETNAM 2 294 onyl)tetrahydro-2H-pyran-4-carboxamide FORMUL 294 C19 H18 F3 N1 O6 S1 RESIDUE 295 23 CONECT C1 3 C C2 H1 CONECT C 3 C1 C5 H CONECT C5 3 C C4 F1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C6 CONECT C6 4 C2 O4 C7 H6 CONECT O4 2 C6 HO4 CONECT C7 4 C6 C8 O3 H7 CONECT C8 3 C7 O1 O CONECT O1 1 C8 CONECT O 2 C8 HO CONECT O3 2 C7 HO3 CONECT F1 1 C5 CONECT H1 1 C1 CONECT H 1 C CONECT H4 1 C4 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT HO 1 O CONECT HO3 1 O3 END HET 295 23 HETNAM 295 (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid FORMUL 295 C9 H9 F1 O4 RESIDUE 296 27 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C5 C7 C9 CONECT C9 4 C8 N10 C11 H9 CONECT N10 3 C9 HN10 HN1A CONECT C11 4 C9 C12 F1 F2 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HO14 CONECT F1 1 C11 CONECT F2 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT HO14 1 O14 END HET 296 27 HETNAM 296 (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic HETNAM 2 296 acid FORMUL 296 C10 H11 F2 N1 O3 RESIDUE 297 42 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 HN14 HN1B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT HN1B 1 N14 END HET 297 42 HETNAM 297 dodecane-1,12-diamine FORMUL 297 C12 H28 N2 RESIDUE 298 34 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 4 N5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 N10 H9 H9A CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 H14 H14A H14B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET 298 34 HETNAM 298 N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylid HETNAM 2 298 ene]butane-1,4-diamine FORMUL 298 C12 H20 N2 RESIDUE 299 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 O13 CONECT C6 3 C1 C5 C12 CONECT C7 4 C2 H71 H72 H73 CONECT C11 3 C4 O20 H11 CONECT C12 3 C6 O22 H12 CONECT O13 2 C5 P14 CONECT P14 4 O13 O15 O16 O17 CONECT O15 2 P14 H15 CONECT O16 2 P14 H16 CONECT O17 1 P14 CONECT O20 1 C11 CONECT O22 1 C12 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 O15 CONECT H16 1 O16 END HET 299 25 HETSYN 299 RU78299 HETNAM 299 2,6-DIFORMYL-4-METHYLPHENYL DIHYDROGEN PHOSPHATE FORMUL 299 C9 H9 O6 P1 RESIDUE 29A 49 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 F21 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F22 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 N14 CONECT C10 3 C9 C11 CL23 CONECT C11 3 C10 N12 O24 CONECT N12 3 C11 C13 C15 CONECT C13 3 N12 N14 H13 CONECT N14 2 C9 C13 CONECT C15 3 N12 C16 C20 CONECT C16 3 C15 C17 C25 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C26 CONECT C20 3 C15 C19 H20 CONECT F21 1 C2 CONECT F22 1 C4 CONECT CL23 1 C10 CONECT O24 1 C11 CONECT C25 4 C16 H25 H25A H25B CONECT C26 3 C19 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 HN28 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 C29 O31 H30 H30A CONECT O31 2 C30 HO31 CONECT HN28 1 N28 CONECT HO31 1 O31 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 END HET 29A 49 HETNAM 29A 3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin- HETNAM 2 29A 1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide FORMUL 29A C21 H18 Cl1 F2 N3 O4 RESIDUE 29B 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 C11 CONECT C8 3 C7 N9 C12 CONECT N9 2 C8 N10 CONECT N10 3 N9 C11 HN10 CONECT C11 3 C7 N10 H11 CONECT C12 3 C8 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT F18 1 C2 CONECT HN10 1 N10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 END HET 29B 28 HETNAM 29B 4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine FORMUL 29B C14 H10 F1 N3 RESIDUE 29C 83 CONECT O4 1 C4 CONECT C4 3 O4 C4A N3 CONECT C4A 3 C4 C8A N5 CONECT N3 3 C4 C2 H4 CONECT C8A 3 C4A N8 N1 CONECT N5 2 C4A C6 CONECT C2 3 N3 N1 N2 CONECT N8 2 C8A C7 CONECT N1 2 C8A C2 CONECT C6 3 N5 C7 C9 CONECT N2 3 C2 H2 H3 CONECT C7 3 N8 C6 H1 CONECT C9 4 C6 N10 H5 H6 CONECT N10 3 C9 CBP H7 CONECT CBP 3 N10 CAN CAO CONECT CAN 3 CBP CAP H10 CONECT CAO 3 CBP CAQ H8 CONECT CAP 3 CAN CBQ H11 CONECT CAQ 3 CAO CBQ H9 CONECT CBQ 3 CAP CAQ CBN CONECT CBN 3 CBQ OAH NBG CONECT OAH 1 CBN CONECT NBG 3 CBN CBX H12 CONECT CBX 4 NBG CBK CAX H13 CONECT CBK 3 CBX OAE OAL CONECT OAE 1 CBK CONECT CAX 4 CBX CAU H15 H16 CONECT CAU 4 CAX CBM H17 H18 CONECT CBM 3 CAU OAG NBF CONECT OAG 1 CBM CONECT OAL 2 CBK H14 CONECT NBF 3 CBM CBW H19 CONECT CBW 4 NBF CBJ CAW H20 CONECT CBJ 3 CBW OAK OAD CONECT OAK 1 CBJ CONECT CAW 4 CBW CAT H22 H23 CONECT CAT 4 CAW CBL H24 H25 CONECT CBL 3 CAT OAF N CONECT OAF 1 CBL CONECT OAD 2 CBJ H21 CONECT N 3 CBL CA H26 CONECT CA 4 N C CB H27 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H29 H30 CONECT CG 4 CB CD H31 H32 CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD H33 CONECT OXT 2 C H28 CONECT H4 1 N3 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H1 1 C7 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 N10 CONECT H10 1 CAN CONECT H8 1 CAO CONECT H11 1 CAP CONECT H9 1 CAQ CONECT H12 1 NBG CONECT H13 1 CBX CONECT H15 1 CAX CONECT H16 1 CAX CONECT H17 1 CAU CONECT H18 1 CAU CONECT H14 1 OAL CONECT H19 1 NBF CONECT H20 1 CBW CONECT H22 1 CAW CONECT H23 1 CAW CONECT H24 1 CAT CONECT H25 1 CAT CONECT H21 1 OAD CONECT H26 1 N CONECT H27 1 CA CONECT H29 1 CB CONECT H30 1 CB CONECT H31 1 CG CONECT H32 1 CG CONECT H33 1 OE1 CONECT H28 1 OXT END HET 29C 83 HETNAM 29C N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]a HETNAM 2 29C mino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gluta HETNAM 3 29C mic acid FORMUL 29C C29 H33 N9 O12 RESIDUE 29D 99 CONECT O4 1 C4 CONECT C4 3 O4 C4A N3 CONECT C4A 3 C4 C8A N5 CONECT N3 3 C4 C2 H4 CONECT C8A 3 C4A N8 N1 CONECT N5 2 C4A C6 CONECT C2 3 N3 N1 N2 CONECT N8 2 C8A C7 CONECT N1 2 C8A C2 CONECT C6 3 N5 C7 C9 CONECT N2 3 C2 H2 H3 CONECT C7 3 N8 C6 H1 CONECT C9 4 C6 N10 H5 H6 CONECT N10 3 C9 CBX H7 CONECT CBX 3 N10 CAQ CAR CONECT CAQ 3 CBX CAS H10 CONECT CAR 3 CBX CAT H8 CONECT CAS 3 CAQ CBY H11 CONECT CAT 3 CAR CBY H9 CONECT CBY 3 CAS CAT CBV CONECT CBV 3 CBY OAJ NBM CONECT OAJ 1 CBV CONECT NBM 3 CBV CCG H12 CONECT CCG 4 NBM CBR CBC H13 CONECT CBR 3 CCG OAO OAF CONECT OAO 1 CBR CONECT CBC 4 CCG CAY H15 H16 CONECT CAY 4 CBC CBU H17 H18 CONECT CBU 3 CAY OAI NBL CONECT OAI 1 CBU CONECT OAF 2 CBR H14 CONECT NBL 3 CBU CCF H19 CONECT CCF 4 NBL CBQ CBB H20 CONECT CBQ 3 CCF OAN OAE CONECT OAN 1 CBQ CONECT CBB 4 CCF CAX H22 H23 CONECT CAX 4 CBB CBT H24 H25 CONECT CBT 3 CAX OAH NBK CONECT OAH 1 CBT CONECT OAE 2 CBQ H21 CONECT NBK 3 CBT CCE H26 CONECT CCE 4 NBK CBP CBA H27 CONECT CBP 3 CCE OAM OAD CONECT OAM 1 CBP CONECT CBA 4 CCE CAW H29 H30 CONECT CAW 4 CBA CBS H31 H32 CONECT CBS 3 CAW OAG N CONECT OAG 1 CBS CONECT OAD 2 CBP H28 CONECT N 3 CBS CA H33 CONECT CA 4 N C CB H34 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H36 H37 CONECT CG 4 CB CD H38 H39 CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD H40 CONECT OXT 2 C H35 CONECT H4 1 N3 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H1 1 C7 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 N10 CONECT H10 1 CAQ CONECT H8 1 CAR CONECT H11 1 CAS CONECT H9 1 CAT CONECT H12 1 NBM CONECT H13 1 CCG CONECT H15 1 CBC CONECT H16 1 CBC CONECT H17 1 CAY CONECT H18 1 CAY CONECT H14 1 OAF CONECT H19 1 NBL CONECT H20 1 CCF CONECT H22 1 CBB CONECT H23 1 CBB CONECT H24 1 CAX CONECT H25 1 CAX CONECT H21 1 OAE CONECT H26 1 NBK CONECT H27 1 CCE CONECT H29 1 CBA CONECT H30 1 CBA CONECT H31 1 CAW CONECT H32 1 CAW CONECT H28 1 OAD CONECT H33 1 N CONECT H34 1 CA CONECT H36 1 CB CONECT H37 1 CB CONECT H38 1 CG CONECT H39 1 CG CONECT H40 1 OE1 CONECT H35 1 OXT END HET 29D 99 HETNAM 29D N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]a HETNAM 2 29D mino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma HETNAM 3 29D -glutamyl-L-glutamic acid FORMUL 29D C34 H40 N10 O15 RESIDUE 29E 40 CONECT C 4 N H1 H2 H3 CONECT N 3 C C1 H4 CONECT C1 4 N C2 H6 H7 CONECT C2 4 C1 C3 H8 H9 CONECT C3 4 C2 C14 O H10 CONECT C14 3 C3 S C15 CONECT S 2 C14 C17 CONECT C17 3 S C16 H11 CONECT C16 3 C17 C15 H12 CONECT C15 3 C14 C16 H13 CONECT O 2 C3 C4 CONECT C4 3 O C13 C5 CONECT C13 3 C4 C12 C8 CONECT C12 3 C13 C11 H14 CONECT C11 3 C12 C10 H15 CONECT C10 3 C11 C9 H16 CONECT C9 3 C10 C8 H17 CONECT C8 3 C13 C9 C7 CONECT C7 3 C8 C6 H18 CONECT C6 3 C7 C5 H19 CONECT C5 3 C4 C6 H20 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 N CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C17 CONECT H12 1 C16 CONECT H13 1 C15 CONECT H14 1 C12 CONECT H15 1 C11 CONECT H16 1 C10 CONECT H17 1 C9 CONECT H18 1 C7 CONECT H19 1 C6 CONECT H20 1 C5 END HET 29E 40 HETNAM 29E (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)p HETNAM 2 29E ropan-1-amine FORMUL 29E C18 H19 N1 O1 S1 RESIDUE 29F 39 CONECT C 4 C1 H HA HB CONECT N 3 C10 C11 HN CONECT O 1 C11 CONECT C1 4 C C2 C3 C4 CONECT N1 2 C10 C17 CONECT C2 4 C1 H2 H2A H2B CONECT C3 4 C1 H3 H3A H3B CONECT C4 3 C1 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 N N1 C7 CONECT C11 3 N O C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 N1 C12 C16 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET 29F 39 HETNAM 29F 2-(4-tert-butylphenyl)-1,4-dihydroquinazolin-4-one FORMUL 29F C18 H18 N2 O1 RESIDUE 29G 18 CONECT NAB 3 CAJ H1 H2 CONECT CAJ 3 NAB NAG C5 CONECT NAG 2 CAJ CAI CONECT C5 3 CAJ C6 C4 CONECT C6 3 C5 N1 H3 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H4 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAH CONECT NAH 2 C4 CAI CONECT CAI 3 NAG NAH NAA CONECT NAA 3 CAI H5 H6 CONECT H1 1 NAB CONECT H2 1 NAB CONECT H3 1 C6 CONECT H4 1 C2 CONECT H5 1 NAA CONECT H6 1 NAA END HET 29G 18 HETNAM 29G pyrimido[4,5-d]pyrimidine-2,4-diamine FORMUL 29G C6 H6 N6 RESIDUE 29H 17 CONECT NAH 3 CAJ CAI H1 CONECT CAJ 3 NAH OAB C5 CONECT OAB 1 CAJ CONECT C5 3 CAJ C6 C4 CONECT C6 3 C5 N1 H2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAG CONECT NAG 2 C4 CAI CONECT CAI 3 NAH NAG NAA CONECT NAA 3 CAI H4 H5 CONECT H1 1 NAH CONECT H2 1 C6 CONECT H3 1 C2 CONECT H4 1 NAA CONECT H5 1 NAA END HET 29H 17 HETNAM 29H 2-aminopyrimido[4,5-d]pyrimidin-4(3H)-one FORMUL 29H C6 H5 N5 O1 RESIDUE 29J 44 CONECT O1 2 C5 H1 CONECT C5 4 O1 C C4 C6 CONECT C 4 C5 C1 H2 H3 CONECT C4 4 C5 C3 H4 H5 CONECT C3 4 C4 C2 H6 H7 CONECT C2 4 C3 C1 H8 H9 CONECT C1 4 C C2 H10 H11 CONECT C6 4 C5 C13 C7 H12 CONECT C13 4 C6 N H13 H14 CONECT N 3 C13 C15 C14 CONECT C15 4 N H16 H17 H18 CONECT C14 4 N H19 H20 H21 CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H22 CONECT C11 3 C12 C10 H23 CONECT C10 3 C11 O C9 CONECT O 2 C10 H24 CONECT C9 3 C10 C8 H25 CONECT C8 3 C7 C9 H26 CONECT H1 1 O1 CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C6 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C12 CONECT H23 1 C11 CONECT H24 1 O CONECT H25 1 C9 CONECT H26 1 C8 END HET 29J 44 HETNAM 29J 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl] HETNAM 2 29J phenol FORMUL 29J C16 H25 N1 O2 RESIDUE 29K 63 CONECT C10 3 C02 C09 C11 CONECT C13 3 C12 C14 N21 CONECT C15 3 C20 C14 C16 CONECT C17 3 C16 C18 H1 CONECT C20 3 C15 C19 H2 CONECT C22 4 N21 C23 H3 H4 CONECT C24 4 C23 C25 H5 H6 CONECT C28 3 N27 C29 C33 CONECT O01 1 C02 CONECT C02 3 C10 O01 N03 CONECT N03 3 C02 C04 H7 CONECT C04 4 N03 C05 C09 H8 CONECT C05 4 C04 C06 H9 H10 CONECT C06 4 C05 C07 C08 H11 CONECT C07 4 C06 H12 H13 H14 CONECT C08 4 C06 H15 H16 H17 CONECT C09 3 C10 C04 C14 CONECT C11 3 C10 C12 C33 CONECT C12 3 C13 C11 N27 CONECT C14 3 C13 C15 C09 CONECT C16 3 C15 C17 N21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT N21 3 C13 C22 C16 CONECT C23 4 C22 C24 H20 H21 CONECT C25 4 C24 N26 H22 H23 CONECT N26 3 C25 H24 H25 CONECT N27 3 C28 C12 H27 CONECT C29 3 C28 C30 H28 CONECT C30 3 C29 C31 H29 CONECT C31 3 C30 C32 H30 CONECT C32 3 C31 C33 H31 CONECT C33 3 C28 C11 C32 CONECT H1 1 C17 CONECT H2 1 C20 CONECT H3 1 C22 CONECT H4 1 C22 CONECT H5 1 C24 CONECT H6 1 C24 CONECT H7 1 N03 CONECT H8 1 C04 CONECT H9 1 C05 CONECT H10 1 C05 CONECT H11 1 C06 CONECT H12 1 C07 CONECT H13 1 C07 CONECT H14 1 C07 CONECT H15 1 C08 CONECT H16 1 C08 CONECT H17 1 C08 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 N26 CONECT H25 1 N26 CONECT H27 1 N27 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C31 CONECT H31 1 C32 END HET 29K 63 HETNAM 29K (7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tet HETNAM 2 29K rahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one FORMUL 29K C28 H30 N4 O1 RESIDUE 29L 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 C21 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 N9 H4 CONECT N9 3 C8 N10 C18 CONECT N10 2 N9 C11 CONECT C11 3 C7 N10 C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 N15 H6 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H7 CONECT C17 3 C12 C16 H8 CONECT C18 4 N9 C19 H9 H10 CONECT C19 4 C18 O20 H11 H12 CONECT O20 2 C19 H13 CONECT C21 4 C4 C22 H14 H15 CONECT C22 4 C21 C23 H16 H17 CONECT C23 3 C3 C22 N24 CONECT N24 2 C23 O25 CONECT O25 2 N24 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C8 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 O20 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 O25 END HET 29L 43 HETNAM 29L 2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]- HETNAM 2 29L 3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol FORMUL 29L C19 H18 N4 O2 RESIDUE 29M 68 CONECT C 3 C1 C7 C25 CONECT F 1 C11 CONECT N 3 C3 C4 H1 CONECT O 2 C13 C14 CONECT S 4 O1 N2 O2 C24 CONECT C1 3 C C2 H2 CONECT N1 3 C15 C16 C17 CONECT O1 1 S CONECT C2 3 C1 N2 C3 CONECT N2 3 S C2 H4 CONECT O2 1 S CONECT C3 3 N C2 C6 CONECT C4 3 N C5 C15 CONECT C5 3 C4 C6 C8 CONECT C6 3 C3 C5 C7 CONECT C7 3 C C6 H5 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 H7 CONECT C11 3 F C10 C12 CONECT C12 3 C11 C13 H8 CONECT C13 3 O C8 C12 CONECT C14 4 O H9 H10 H11 CONECT C15 4 N1 C4 H12 H13 CONECT C16 4 N1 H14 H15 H16 CONECT C17 4 N1 C18 H17 H18 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 S H24 H25 H26 CONECT C25 4 C C26 C27 H27 CONECT C26 4 C25 H28 H29 H30 CONECT C27 4 C25 H31 H32 H33 CONECT H1 1 N CONECT H2 1 C1 CONECT H4 1 N2 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H28 1 C26 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C27 CONECT H32 1 C27 CONECT H33 1 C27 END HET 29M 68 HETNAM 29M N-[2-{[benzyl(methyl)amino]methyl}-3-(4-fluoro-2-methox HETNAM 2 29M yphenyl)-5-(propan-2-yl)-1H-indol-7-yl]methanesulfonami HETNAM 3 29M de FORMUL 29M C28 H32 F1 N3 O3 S1 RESIDUE 29N 39 CONECT N1 3 C2 C6 C7 CONECT C2 4 N1 N3 H1 H2 CONECT N3 3 C2 C4 C13 CONECT C4 4 N3 N5 H3 H4 CONECT N5 3 C4 C6 C10 CONECT C6 4 N1 N5 H5 H6 CONECT C7 3 N1 C8 O9 CONECT C8 4 C7 C16 H7 H8 CONECT O9 1 C7 CONECT C10 3 N5 C11 O12 CONECT C11 4 C10 C19 H9 H10 CONECT O12 1 C10 CONECT C13 3 N3 C14 O15 CONECT C14 4 C13 C25 H11 H12 CONECT O15 1 C13 CONECT C16 4 C8 H13 H14 H15 CONECT C19 4 C11 H16 H17 H18 CONECT C25 4 C14 H19 H20 H21 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C25 END HET 29N 39 HETSYN 29N 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)triprop-2-en-1-o HETSYN 2 29N ne, bound form HETNAM 29N 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one FORMUL 29N C12 H21 N3 O3 RESIDUE 29O 33 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 N2 CONECT C6 3 C1 C5 H3 CONECT N1 3 C1 C8 H4 CONECT N2 3 C5 C7 H5 CONECT C7 3 N2 O2 C10 CONECT C8 3 N1 C9 O1 CONECT C9 4 C8 H6 H7 BR1 CONECT O1 1 C8 CONECT O2 1 C7 CONECT C10 4 C7 H9 H10 BR2 CONECT N3 3 C3 C11 H12 CONECT C11 3 N3 O3 C12 CONECT O3 1 C11 CONECT C12 4 C11 H13 H14 BR3 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 N1 CONECT H5 1 N2 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H12 1 N3 CONECT H13 1 C12 CONECT H14 1 C12 CONECT BR1 1 C9 CONECT BR2 1 C10 CONECT BR3 1 C12 END HET 29O 33 HETNAM 29O N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide) FORMUL 29O C12 H12 Br3 N3 O3 RESIDUE 29P 55 CONECT O4A 1 C9A CONECT C9A 3 O4A O3A C8A CONECT O3A 2 C9A H1 CONECT C8A 4 C9A C7A H2 H3 CONECT C7A 4 C8A C3A H4 H5 CONECT C3A 3 C7A C2A C4A CONECT C2A 3 C3A C5A C1A CONECT C5A 4 C2A C6A H6 H7 CONECT C6A 3 C5A O1A O2A CONECT O1A 2 C6A H8 CONECT O2A 1 C6A CONECT C1A 3 C2A CHA NA CONECT CHA 4 C1A H9 H10 H11 CONECT NA 3 C1A C4A H12 CONECT C4A 3 C3A NA CHB CONECT CHB 4 C4A C1B H13 H14 CONECT C1B 4 CHB C2B NB H15 CONECT C2B 3 C1B C5B C3B CONECT C5B 4 C2B C6B H16 H17 CONECT C6B 3 C5B O1B O2B CONECT O1B 1 C6B CONECT O2B 2 C6B H18 CONECT NB 3 C1B C4B H19 CONECT C4B 3 NB O5B C3B CONECT O5B 1 C4B CONECT C3B 3 C2B C4B C7B CONECT C7B 4 C3B C8B H20 H21 CONECT C8B 4 C7B C9B H22 H23 CONECT C9B 3 C8B O3B O4B CONECT O3B 2 C9B H24 CONECT O4B 1 C9B CONECT H1 1 O3A CONECT H2 1 C8A CONECT H3 1 C8A CONECT H4 1 C7A CONECT H5 1 C7A CONECT H6 1 C5A CONECT H7 1 C5A CONECT H8 1 O1A CONECT H9 1 CHA CONECT H10 1 CHA CONECT H11 1 CHA CONECT H12 1 NA CONECT H13 1 CHB CONECT H14 1 CHB CONECT H15 1 C1B CONECT H16 1 C5B CONECT H17 1 C5B CONECT H18 1 O2B CONECT H19 1 NB CONECT H20 1 C7B CONECT H21 1 C7B CONECT H22 1 C8B CONECT H23 1 C8B CONECT H24 1 O3B END HET 29P 55 HETSYN 29P Dipyrromethanone HETNAM 29P 3-[(5S)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-meth HETNAM 2 29P yl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-d HETNAM 3 29P ihydro-1H-pyrrol-3-yl]propanoic acid FORMUL 29P C20 H24 N2 O9 RESIDUE 29Q 33 CONECT CL 1 C13 CONECT C13 3 CL C12 C14 CONECT C12 3 C13 C11 H1 CONECT C11 3 C12 C10 H2 CONECT C14 3 C13 C15 H3 CONECT C15 3 C14 C10 H4 CONECT C10 3 C11 C15 C CONECT C 4 C10 O C5 N CONECT O 2 C H5 CONECT C5 3 C C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 H9 CONECT C4 3 C5 C9 C1 CONECT C1 3 C4 N N1 CONECT N 3 C C1 C3 CONECT C3 4 N C2 H10 H12 CONECT C2 4 C3 N1 H11 H13 CONECT N1 2 C1 C2 CONECT H1 1 C12 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 O CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C2 END HET 29Q 33 HETNAM 29Q (5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]is HETNAM 2 29Q oindol-5-ol FORMUL 29Q C16 H13 Cl1 N2 O1 RESIDUE 29R 50 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C31 HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 CM7 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C11 CONECT C11 4 N9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 H17 CONECT C31 4 N2 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 3 C34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 H37 CONECT CM7 4 N7 HM7 HM7A HM7B CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HM7 1 CM7 CONECT HM7A 1 CM7 CONECT HM7B 1 CM7 CONECT H17 1 O17 CONECT H37 1 O37 END HET 29R 50 HETNAM 29R 2,9-N,N-DI(4-CARBOXYBUTYL)-7-N-METHYLGUANINE FORMUL 29R C16 H24 N5 O5 1+ RESIDUE 29T 45 CONECT C10 3 C14 C0V H1 CONECT C11 3 C14 N0W H2 CONECT C14 3 C10 C11 C16 CONECT C16 2 C14 N19 CONECT C00 3 C01 C05 H3 CONECT C01 3 C00 C02 H4 CONECT C02 3 C01 C03 H5 CONECT C03 3 C02 C04 H6 CONECT C04 3 C03 C05 O0A CONECT C05 3 C00 C04 O0B CONECT O0A 2 C04 C0C CONECT C0C 3 O0A C0V C0Z CONECT C0V 3 C10 C0C N0W CONECT N0W 3 C11 C0V C0X CONECT C0X 3 N0W C0Y H7 CONECT C0Y 3 C0X C0Z H8 CONECT C0Z 3 C0C C0Y H9 CONECT N19 1 C16 CONECT O0B 2 C05 C0D CONECT C0D 4 O0B C0E H10 H11 CONECT C0E 4 C0D N0H H12 H13 CONECT N0H 3 C0E C0K C0P CONECT C0K 3 N0H N0M O0Q CONECT N0M 3 C0K C0N H14 CONECT C0N 3 N0M C0O O0S CONECT C0O 3 C0N C0P H15 CONECT C0P 3 N0H C0O H16 CONECT O0Q 1 C0K CONECT O0S 1 C0N CONECT H1 1 C10 CONECT H2 1 C11 CONECT H3 1 C00 CONECT H4 1 C01 CONECT H5 1 C02 CONECT H6 1 C03 CONECT H7 1 C0X CONECT H8 1 C0Y CONECT H9 1 C0Z CONECT H10 1 C0D CONECT H11 1 C0D CONECT H12 1 C0E CONECT H13 1 C0E CONECT H14 1 N0M CONECT H15 1 C0O CONECT H16 1 C0P END HET 29T 45 HETNAM 29T 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy HETNAM 2 29T ]phenoxy}indolizine-2-carbonitrile FORMUL 29T C21 H16 N4 O4 RESIDUE 29U 49 CONECT N13 3 C5 HN13 HN1A CONECT C5 4 N13 C14 C33 H5 CONECT C14 3 C5 O32 N1 CONECT O32 1 C14 CONECT C33 4 C5 C48 H33 H33A CONECT C48 4 C33 H48 H48A H48B CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C21 C27 CONECT C21 3 C28 N46 N47 CONECT N46 2 C21 HN46 CONECT N47 3 C21 HN47 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H5 1 C5 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H27 1 C27 CONECT H26 1 C26 END HET 29U 49 HETNAM 29U 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-pr HETNAM 2 29U olinamide FORMUL 29U C17 H25 N5 O2 RESIDUE 29V 49 CONECT C4' 4 C18 H1 H2 H3 CONECT C1' 4 C2' C18 H4 H5 CONECT C2' 4 C1' C7 H6 H7 CONECT C8 3 C7 C9 H8 CONECT C5 3 C6 C4 C18 CONECT C6 3 C5 C1 C7 CONECT C4 3 C5 C3 H9 CONECT C2 3 C3 C1 H10 CONECT C18 4 C4' C1' C5 H11 CONECT C3 3 C4 C2 H12 CONECT C1 3 C6 C2 H13 CONECT C7 3 C2' C8 C6 CONECT C9 3 C8 C19 C10 CONECT C19 4 C9 H14 H15 H16 CONECT C10 3 C9 C11 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C12 3 C11 C13 H20 CONECT C13 3 C12 C20 C14 CONECT C20 4 C13 H21 H22 H23 CONECT C14 4 C13 C15 H24 H25 CONECT C15 3 C14 O1 O2 CONECT O1 1 C15 CONECT O2 2 C15 H26 CONECT H1 1 C4' CONECT H2 1 C4' CONECT H3 1 C4' CONECT H4 1 C1' CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 C2' CONECT H8 1 C8 CONECT H9 1 C4 CONECT H10 1 C2 CONECT H11 1 C18 CONECT H12 1 C3 CONECT H13 1 C1 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C20 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 O2 END HET 29V 49 HETNAM 29V (3E,6Z,8E)-3,7-dimethyl-8-[(4S)-4-methyl-3,4-dihydronap HETNAM 2 29V hthalen-1(2H)-ylidene]octa-3,6-dienoic acid FORMUL 29V C21 H26 O2 RESIDUE 29W 46 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N H2 H3 CONECT N 3 CA CAZ CAX CONECT CAZ 3 N CAM CAY CONECT CAM 3 CAZ CAL H4 CONECT CAL 3 CAM CAV H5 CONECT CAV 3 CAL OAR CAN CONECT OAR 2 CAV CAA CONECT CAA 4 OAR H6 H7 H8 CONECT CAN 3 CAV CAY H9 CONECT CAY 3 CAZ CAN CAO CONECT CAO 3 CAY CAX H10 CONECT CAX 3 N CAO CAT CONECT CAT 3 CAX OAD NAQ CONECT OAD 1 CAT CONECT NAQ 3 CAT SBB H11 CONECT SBB 4 NAQ OAE OAF CAW CONECT OAE 1 SBB CONECT OAF 1 SBB CONECT CAW 3 SBB CAJ CAK CONECT CAJ 3 CAW CAH H12 CONECT CAH 3 CAJ CAU H13 CONECT CAU 3 CAH CAB CAI CONECT CAB 4 CAU H14 H15 H16 CONECT CAI 3 CAU CAK H17 CONECT CAK 3 CAW CAI H18 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAM CONECT H5 1 CAL CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAN CONECT H10 1 CAO CONECT H11 1 NAQ CONECT H12 1 CAJ CONECT H13 1 CAH CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAI CONECT H18 1 CAK END HET 29W 46 HETSYN 29W 2-(5-METHOXY-2-(TOSYLCARBAMOYL)-1H-INDOL-1-YL)ACETIC AC HETSYN 2 29W ID HETNAM 29W (5-methoxy-2-{[(4-methylphenyl)sulfonyl]carbamoyl}-1H-i HETNAM 2 29W ndol-1-yl)acetic acid FORMUL 29W C19 H18 N2 O6 S1 RESIDUE 29X 44 CONECT F21 1 C4 CONECT C4 3 F21 C5 C3 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C1 H2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H4 CONECT C1 3 C6 C2 C7 CONECT C7 4 C1 C8 C12 H5 CONECT C8 4 C7 C9 H6 H7 CONECT C9 4 C8 N10 H8 H9 CONECT N10 3 C9 C11 H10 CONECT C11 4 N10 C12 H12 H13 CONECT C12 4 C7 C11 C13 H14 CONECT C13 4 C12 O14 H15 H16 CONECT O14 2 C13 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 H17 CONECT C20 3 C15 C19 H18 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C22 C17 CONECT C22 3 C18 O25 N23 CONECT O25 1 C22 CONECT C17 3 C16 C18 C24 CONECT C24 3 C17 N23 H20 CONECT N23 2 C22 C24 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C16 CONECT H18 1 C20 CONECT H19 1 C19 CONECT H20 1 C24 END HET 29X 44 HETNAM 29X 5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-1 HETNAM 2 29X H-isoindol-1-one FORMUL 29X C20 H19 F1 N2 O2 RESIDUE 29Y 53 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H5 H6 H7 CONECT C4 4 N2 C5 H8 H9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H10 CONECT C7 3 C6 C8 H11 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H13 CONECT C10 3 C5 C9 H14 CONECT C11 4 C8 C13 C14 H12 CONECT C13 4 C11 C14 H16 H17 CONECT C14 4 C11 C13 C16 H15 CONECT C16 3 C14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 3 N18 N20 S27 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 C26 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C24 H20 CONECT C24 3 C23 C25 C28 CONECT C25 3 C24 C26 H21 CONECT C26 3 C21 C25 S27 CONECT S27 2 C19 C26 CONECT C28 3 C24 C29 C33 CONECT C29 3 C28 N30 H22 CONECT N30 3 C29 N32 H31 CONECT N32 2 N30 C33 CONECT C33 3 C28 N32 H23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H12 1 C11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H15 1 C14 CONECT H18 1 N18 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C25 CONECT H22 1 C29 CONECT H31 1 N30 CONECT H23 1 C33 END HET 29Y 53 HETNAM 29Y (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-py HETNAM 2 29Y razol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxami HETNAM 3 29Y de FORMUL 29Y C23 H23 N5 O1 S1 RESIDUE 29Z 55 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H5 H6 H7 CONECT C4 4 N2 C5 H8 H9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H10 CONECT C7 3 C6 C8 H11 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C5 C9 H13 CONECT C11 4 C8 C12 C13 H14 CONECT C12 4 C11 C13 H15 H16 CONECT C13 4 C11 C12 C14 H17 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 H18 CONECT C17 3 N16 N18 S25 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H19 CONECT C21 3 C20 C22 H20 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H21 CONECT C24 3 C19 C23 S25 CONECT S25 2 C17 C24 CONECT C26 3 C22 C27 C31 CONECT C27 3 C26 C28 H22 CONECT C28 3 C27 C29 H23 CONECT C29 3 C28 N30 H24 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 H25 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 N16 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C23 CONECT H22 1 C27 CONECT H23 1 C28 CONECT H24 1 C29 CONECT H25 1 C31 END HET 29Z 55 HETNAM 29Z (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyrid HETNAM 2 29Z in-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide FORMUL 29Z C25 H24 N4 O1 S1 RESIDUE 2A0 42 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H1 CONECT C2 4 C1 N2 H3 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 4 C3 C5 H7 H8 CONECT C5 4 C4 C6 H9 H10 CONECT C6 4 C5 H11 H12 H13 CONECT N2 3 C2 C7 H14 CONECT C7 4 N2 C C9 H15 CONECT C 3 C7 O OXT CONECT O 1 C CONECT C9 4 C7 C10 H16 H17 CONECT C10 4 C9 C11 H18 H19 CONECT C11 4 C10 C12 H20 H21 CONECT C12 4 C11 H22 H23 H24 CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 N2 CONECT H15 1 C7 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C12 CONECT HXT 1 OXT CONECT H2 1 N END HET 2A0 42 HETNAM 2A0 N-[(2S)-2-aminohexyl]-L-norleucine FORMUL 2A0 C12 H26 N2 O2 RESIDUE 2A1 14 CONECT C1 4 O1 C2 H1 H1A CONECT N1 3 C2 HN1 HN1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 N1 C3 H2 CONECT C3 4 C2 H3 H3A H3B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 END HET 2A1 14 HETNAM 2A1 (2S)-2-aminopropan-1-ol FORMUL 2A1 C3 H9 N1 O1 RESIDUE 2A2 38 CONECT C1 4 SD C15 H1 H1A CONECT SD 2 C1 HSD CONECT C15 4 C1 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C24 CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C21 C23 C25 CONECT C23 4 N22 C24 H23 H23A CONECT C24 4 N19 C23 H24 H24A CONECT C25 3 N22 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL99 CONECT C30 3 C25 C29 H30 CONECT CL99 1 C29 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HSD 1 SD CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 2A2 38 HETNAM 2A2 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutane-1-thio HETNAM 2 2A2 l FORMUL 2A2 C14 H19 Cl1 N2 O1 S1 RESIDUE 2A3 14 CONECT C1 4 O1 C2 H1 H1A CONECT N1 3 C2 HN1 HN1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 N1 C3 H2 CONECT C3 4 C2 H3 H3A H3B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 END HET 2A3 14 HETNAM 2A3 (2R)-2-aminopropan-1-ol FORMUL 2A3 C3 H9 N1 O1 RESIDUE 2A4 120 CONECT O8 1 C36 CONECT C36 3 O8 N5 C34 CONECT N5 3 C36 C41 C37 CONECT C41 4 N5 C40 H1 H2 CONECT C40 4 C41 C39 H3 H4 CONECT C39 4 C40 C42 C38 H5 CONECT C42 3 C39 C47 C43 CONECT C47 3 C42 C46 H6 CONECT C46 3 C47 C48 C45 CONECT C48 4 C46 N6 H7 H8 CONECT N6 3 C48 H9 H10 CONECT C45 3 C46 C44 H12 CONECT C44 3 C45 C43 H13 CONECT C43 3 C42 C44 H14 CONECT C38 4 C39 C37 H15 H16 CONECT C37 4 N5 C38 H17 H18 CONECT C34 3 C36 C33 C35 CONECT C33 3 C34 C32 H19 CONECT C32 3 C33 C31 H20 CONECT C31 3 C32 C30 H21 CONECT C35 3 C34 C30 H22 CONECT C30 3 C31 C35 N4 CONECT N4 3 C30 C29 H23 CONECT C29 3 N4 O7 C1 CONECT O7 1 C29 CONECT C1 4 C29 O6 C2 O3 CONECT O6 2 C1 H24 CONECT C2 4 C1 C28 C3 O1 CONECT C28 4 C2 H25 H26 H27 CONECT C3 4 C2 H28 H29 H30 CONECT O3 2 C1 C4 CONECT C4 4 O3 O1 C5 C8 CONECT O1 2 C2 C4 CONECT C5 4 C4 C7 O2 C6 CONECT C7 4 C5 H31 H32 H33 CONECT O2 2 C5 H34 CONECT C6 4 C5 H35 H36 H37 CONECT C8 3 C4 O4 N1 CONECT O4 1 C8 CONECT N1 3 C8 C9 H38 CONECT C9 3 N1 C14 C10 CONECT C14 3 C9 C13 H39 CONECT C13 3 C14 C12 C15 CONECT C12 3 C13 C11 H40 CONECT C11 3 C12 C10 H41 CONECT C10 3 C9 C11 H42 CONECT C15 3 C13 O5 N2 CONECT O5 1 C15 CONECT N2 3 C15 C20 C16 CONECT C20 4 N2 C19 H43 H44 CONECT C19 4 C20 C18 H45 H46 CONECT C18 4 C19 C17 C21 H47 CONECT C17 4 C18 C16 H48 H49 CONECT C16 4 N2 C17 H50 H51 CONECT C21 3 C18 C26 C22 CONECT C26 3 C21 C25 H52 CONECT C25 3 C26 C27 C24 CONECT C27 4 C25 N3 H53 H54 CONECT N3 3 C27 H55 H56 CONECT C24 3 C25 C23 H58 CONECT C23 3 C24 C22 H59 CONECT C22 3 C21 C23 H60 CONECT H1 1 C41 CONECT H2 1 C41 CONECT H3 1 C40 CONECT H4 1 C40 CONECT H5 1 C39 CONECT H6 1 C47 CONECT H7 1 C48 CONECT H8 1 C48 CONECT H9 1 N6 CONECT H10 1 N6 CONECT H12 1 C45 CONECT H13 1 C44 CONECT H14 1 C43 CONECT H15 1 C38 CONECT H16 1 C38 CONECT H17 1 C37 CONECT H18 1 C37 CONECT H19 1 C33 CONECT H20 1 C32 CONECT H21 1 C31 CONECT H22 1 C35 CONECT H23 1 N4 CONECT H24 1 O6 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C28 CONECT H28 1 C3 CONECT H29 1 C3 CONECT H30 1 C3 CONECT H31 1 C7 CONECT H32 1 C7 CONECT H33 1 C7 CONECT H34 1 O2 CONECT H35 1 C6 CONECT H36 1 C6 CONECT H37 1 C6 CONECT H38 1 N1 CONECT H39 1 C14 CONECT H40 1 C12 CONECT H41 1 C11 CONECT H42 1 C10 CONECT H43 1 C20 CONECT H44 1 C20 CONECT H45 1 C19 CONECT H46 1 C19 CONECT H47 1 C18 CONECT H48 1 C17 CONECT H49 1 C17 CONECT H50 1 C16 CONECT H51 1 C16 CONECT H52 1 C26 CONECT H53 1 C27 CONECT H54 1 C27 CONECT H55 1 N3 CONECT H56 1 N3 CONECT H58 1 C24 CONECT H59 1 C23 CONECT H60 1 C22 END HET 2A4 120 HETNAM 2A4 (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin HETNAM 2 2A4 -1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-y HETNAM 3 2A4 l)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide FORMUL 2A4 C48 H58 N6 O8 RESIDUE 2A5 48 CONECT O2A 2 PA HO2A CONECT PA 4 O2A O1A O3A O5' CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O3B CONECT O2B 2 PB HO2B CONECT O1B 2 PB HO1B CONECT O3B 1 PB CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C1' C01 C3' H2' CONECT C01 4 C2' C02 H01 H01A CONECT C02 4 C01 O01 H02 H02A CONECT O01 2 C02 HO01 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO1B 1 O1B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT HO01 1 O01 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 END HET 2A5 48 HETNAM 2A5 2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen d HETNAM 2 2A5 iphosphate) FORMUL 2A5 C12 H19 N5 O10 P2 RESIDUE 2A6 45 CONECT C2 3 N1 N3 N2 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 3 C8 C5 H7 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H7 1 N7 CONECT H2 1 N2 CONECT H18 1 C18 END HET 2A6 45 HETNAM 2A6 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE FORMUL 2A6 C18 H21 N5 O1 RESIDUE 2A7 18 CONECT C7 4 O3 H71C H72C H73C CONECT O3 2 C7 C6 CONECT C6 3 O3 C5 C4 CONECT C5 3 C6 C3 H5 CONECT C3 3 C5 O1 C1 CONECT O1 2 C3 H1 CONECT C1 3 C3 C2 HA CONECT C2 3 C1 C4 O8 CONECT C4 3 C6 C2 H4 CONECT O8 2 C2 H8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 O1 CONECT HA 1 C1 CONECT H8 1 O8 END HET 2A7 18 HETNAM 2A7 5-METHOXY-BENZENE-1,3-DIOL FORMUL 2A7 C7 H8 O3 RESIDUE 2A8 42 CONECT NAA 3 CAR HAA1 HAA2 CONECT OAB 1 CAQ CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAI HAD CONECT CAE 3 CAC CAJ HAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAF CAR HAH CONECT CAI 3 CAD CA0 CAT CONECT CAJ 3 CAE CAT HAJ CONECT CAK 3 CAN CAS HAK CONECT CAL 3 CAO CAS HAL CONECT CAM 3 CAG CAV HAM CONECT CAN 3 CAK CA1 CAU CONECT CAO 3 CAL CAU HAO CONECT CA0 4 CAI CA1 HA01 HA02 CONECT NAP 3 CAS CAV HAP CONECT CAQ 3 OAB CAT CAU CONECT CA1 4 CAN CA0 HA11 HA12 CONECT CAR 3 NAA CAH CAV CONECT CAS 3 CAK CAL NAP CONECT CAT 3 CAI CAJ CAQ CONECT CAU 3 CAN CAO CAQ CONECT CAV 3 CAM NAP CAR CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAM 1 CAM CONECT HA01 1 CA0 CONECT HA02 1 CA0 CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAO 1 CAO CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HAP 1 NAP END HET 2A8 42 HETNAM 2A8 2-AMINO-PHENYLAMINO-DIBENZOSUBERONE FORMUL 2A8 C21 H18 N2 O1 RESIDUE 2A9 21 CONECT O7 2 C11 H7 CONECT C11 4 O7 C6 H111 H112 CONECT C6 3 C11 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 O6 CONECT O8 2 C2 H8 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT O6 2 C3 C10 CONECT C10 4 O6 H101 H102 H103 CONECT H7 1 O7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H8 1 O8 CONECT H4 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET 2A9 21 HETNAM 2A9 5-(HYDROXYMETHYL)-2-METHOXYPHENOL FORMUL 2A9 C8 H10 O3 RESIDUE 2AA 75 CONECT C13 4 N5 H131 H132 H133 CONECT N5 3 C13 C12 C11 CONECT C12 4 N5 H121 H122 H123 CONECT C11 3 N5 C10 C6' CONECT C10 3 C11 C9' H10 CONECT C9' 3 C10 C8' H9' CONECT C8' 3 C9' C7' H8' CONECT C7' 3 C8' C6' C2' CONECT C6' 3 C11 C7' C5' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C7' C3' S1 CONECT S1 4 C2' O3' O4' N4 CONECT O3' 1 S1 CONECT O4' 1 S1 CONECT N4 3 S1 C1' HN4 CONECT C1' 4 N4 C9 H1'1 H1'2 CONECT C9 4 C1' O2' H91 H92 CONECT O2' 2 C9 P2 CONECT P2 4 O2' O1' O9 O8 CONECT O1' 1 P2 CONECT O9 2 P2 HO9 CONECT O8 2 P2 P1 CONECT P1 4 O8 O7 O6 O5 CONECT O7 1 P1 CONECT O6 2 P1 HO6 CONECT O5 2 P1 C14 CONECT C14 4 O5 C8 H141 H142 CONECT C8 4 C14 O2 C7 H8 CONECT O2 2 C8 C5 CONECT C7 4 C8 O4 C6 H7 CONECT O4 2 C7 HO4 CONECT C6 4 C7 O3 C5 H6 CONECT O3 2 C6 HO3 CONECT C5 4 O2 C6 N3 H5 CONECT N3 3 C5 C4 C1 CONECT C4 3 N3 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C1 CONECT C1 3 N3 N1 O1 CONECT O1 1 C1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H10 1 C10 CONECT H9' 1 C9' CONECT H8' 1 C8' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HN4 1 N4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 CONECT HO6 1 O6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H8 1 C8 CONECT H7 1 C7 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 2AA 75 HETNAM 2AA 5'-O-{[({[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONY HETNAM 2 2AA L}AMINO)ETHYL]OXY}PHOSPHINATO)OXY]PHOSPHINATO}CYT FORMUL 2AA C23 H31 N5 O13 P2 S1 RESIDUE 2AB 23 CONECT C1 4 C2 N9 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S10 C7 CONECT N9 3 C1 HN91 HN92 CONECT S10 3 C6 O12 O11 CONECT O12 2 S10 H12 CONECT O11 1 S10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H12 1 O12 CONECT H7 1 C7 CONECT H8 1 C8 END HET 2AB 23 HETNAM 2AB 4-(2-AMINOETHYL)BENZENESULFONIC ACID FORMUL 2AB C8 H11 N1 O2 S1 RESIDUE 2AC 18 CONECT N 3 C1 HN1 HN2 CONECT O 2 C2 HO CONECT C1 3 N C2 C6 CONECT C2 3 O C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT C8 4 C5 H81 H82 H83 CONECT HN1 1 N CONECT HN2 1 N CONECT HO 1 O CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 2AC 18 HETNAM 2AC 2-AMINO-P-CRESOL FORMUL 2AC C7 H9 N1 O1 RESIDUE 2AD 33 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' N H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 C2' HN1 HN2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT HN1 1 N CONECT HN2 1 N END HET 2AD 33 HETNAM 2AD 2'-AMINO-2'-DEOXYADENOSINE FORMUL 2AD C10 H14 N6 O3 RESIDUE 2AE 18 CONECT C1 3 C6 C2 C CONECT C6 3 C1 C5 N2 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C 3 C1 O1 N CONECT O1 1 C CONECT N 3 C HN1 HN2 CONECT N2 3 C6 H21N H22N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT HN1 1 N CONECT HN2 1 N END HET 2AE 18 HETNAM 2AE 2-AMINO-BENZAMIDE FORMUL 2AE C7 H8 N2 O1 RESIDUE 2AF 15 CONECT N 3 C1 HN1 HN2 CONECT O 2 C2 HO CONECT C1 3 N C2 C6 CONECT C2 3 O C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN1 1 N CONECT HN2 1 N CONECT HO 1 O CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2AF 15 HETNAM 2AF 2-AMINOPHENOL FORMUL 2AF C6 H7 N1 O1 RESIDUE 2AG 17 CONECT C1A 3 C1E H1A H1AA CONECT C1E 3 C1A CB H1E CONECT CB 4 C1E CA HB2 HB3 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1E 1 C1E CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N END HET 2AG 17 HETSYN 2AG L-allylglycine HETNAM 2AG (2S)-2-aminopent-4-enoic acid FORMUL 2AG C5 H9 N1 O2 RESIDUE 2AH 95 CONECT C1 4 C2 C24 O36 C41 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 4 N4 C6 C13 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C5 C12 O14 H13 CONECT O14 2 C13 H14 CONECT C24 4 C1 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O36 2 C1 H36 CONECT C41 4 C1 N42 H411 H412 CONECT N42 3 C41 N43 C44 CONECT N43 3 N42 C45 H43 CONECT C44 4 N42 C78 H441 H442 CONECT C45 3 N43 O46 C47 CONECT O46 1 C45 CONECT C47 4 C45 C48 N51 H47 CONECT C48 4 C47 C49 C50 C92 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 H501 H502 H503 CONECT N51 3 C47 C54 H51 CONECT C54 3 N51 O55 O56 CONECT O55 1 C54 CONECT O56 2 C54 C91 CONECT C78 3 C44 C79 C82 CONECT C79 3 C78 C80 H79 CONECT C80 3 C79 C81 H80 CONECT C81 3 C80 C83 C96 CONECT C82 3 C78 C83 H82 CONECT C83 3 C81 C82 H83 CONECT C91 4 O56 H911 H912 H913 CONECT C92 4 C48 H921 H922 H923 CONECT C93 3 C94 C98 H93 CONECT C94 3 C93 C95 H94 CONECT C95 3 C94 C96 H95 CONECT C96 3 C81 C95 N97 CONECT N97 2 C96 C98 CONECT C98 3 C93 N97 H98 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H36 1 O36 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H43 1 N43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H47 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H51 1 N51 CONECT H79 1 C79 CONECT H80 1 C80 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H95 1 C95 CONECT H98 1 C98 END HET 2AH 95 HETNAM 2AH {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN- HETNAM 2 2AH 1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-B HETNAM 3 2AH ENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC HETNAM 4 2AH ACID METHYL ESTER FORMUL 2AH C39 H45 N5 O6 RESIDUE 2AI 11 CONECT CG 3 CD2 ND1 HG CONECT CD2 3 CG NE2 HD2 CONECT NE2 2 CD2 CE1 CONECT CE1 3 NE2 ND1 NT CONECT ND1 3 CG CE1 HND1 CONECT NT 3 CE1 HNT HNTA CONECT HG 1 CG CONECT HD2 1 CD2 CONECT HND1 1 ND1 CONECT HNT 1 NT CONECT HNTA 1 NT END HET 2AI 11 HETNAM 2AI 1H-imidazol-2-amine FORMUL 2AI C3 H5 N3 RESIDUE 2AJ 111 CONECT O4 1 C35 CONECT C35 3 O4 N2 C32 CONECT N2 3 C35 C40 C36 CONECT C40 4 N2 C39 H1 H2 CONECT C39 4 C40 C38 H3 H4 CONECT C38 4 C39 C41 C37 H5 CONECT C41 3 C38 C47 C42 CONECT C47 3 C41 C45 H6 CONECT C45 3 C47 C46 C44 CONECT C46 4 C45 N3 H7 H8 CONECT N3 3 C46 H9 H10 CONECT C44 3 C45 C43 H12 CONECT C43 3 C44 C42 H13 CONECT C42 3 C41 C43 H14 CONECT C37 4 C38 C36 H15 H16 CONECT C36 4 N2 C37 H17 H18 CONECT C32 3 C35 C31 C33 CONECT C31 3 C32 C30 H19 CONECT C30 3 C31 C29 H20 CONECT C33 3 C32 C34 H21 CONECT C34 3 C33 C29 C27 CONECT C29 3 C30 C34 O3 CONECT O3 2 C29 C28 CONECT C28 3 O3 C27 H22 CONECT C27 3 C34 C28 SI1 CONECT SI1 4 C27 C1 C2 O CONECT C1 4 SI1 H23 H24 H25 CONECT C2 4 SI1 H26 H27 H28 CONECT O 2 SI1 SI3 CONECT SI3 4 O C4 C5 C6 CONECT C4 4 SI3 H29 H30 H31 CONECT C5 4 SI3 H32 H33 H34 CONECT C6 3 SI3 C13 C7 CONECT C13 3 C6 C8 C12 CONECT C8 3 C13 O1 C9 CONECT O1 2 C8 C7 CONECT C7 3 C6 O1 H35 CONECT C12 3 C13 C11 H36 CONECT C11 3 C12 C10 C14 CONECT C10 3 C11 C9 H37 CONECT C9 3 C8 C10 H38 CONECT C14 3 C11 O2 N CONECT O2 1 C14 CONECT N 3 C14 C19 C15 CONECT C19 4 N C18 H39 H40 CONECT C18 4 C19 C17 H41 H42 CONECT C17 4 C18 C16 C20 H43 CONECT C16 4 C17 C15 H44 H45 CONECT C15 4 N C16 H46 H47 CONECT C20 3 C17 C26 C21 CONECT C26 3 C20 C24 H48 CONECT C24 3 C26 C25 C23 CONECT C25 4 C24 N1 H49 H50 CONECT N1 3 C25 H51 H52 CONECT C23 3 C24 C22 H54 CONECT C22 3 C23 C21 H55 CONECT C21 3 C20 C22 H56 CONECT H1 1 C40 CONECT H2 1 C40 CONECT H3 1 C39 CONECT H4 1 C39 CONECT H5 1 C38 CONECT H6 1 C47 CONECT H7 1 C46 CONECT H8 1 C46 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H12 1 C44 CONECT H13 1 C43 CONECT H14 1 C42 CONECT H15 1 C37 CONECT H16 1 C37 CONECT H17 1 C36 CONECT H18 1 C36 CONECT H19 1 C31 CONECT H20 1 C30 CONECT H21 1 C33 CONECT H22 1 C28 CONECT H23 1 C1 CONECT H24 1 C1 CONECT H25 1 C1 CONECT H26 1 C2 CONECT H27 1 C2 CONECT H28 1 C2 CONECT H29 1 C4 CONECT H30 1 C4 CONECT H31 1 C4 CONECT H32 1 C5 CONECT H33 1 C5 CONECT H34 1 C5 CONECT H35 1 C7 CONECT H36 1 C12 CONECT H37 1 C10 CONECT H38 1 C9 CONECT H39 1 C19 CONECT H40 1 C19 CONECT H41 1 C18 CONECT H42 1 C18 CONECT H43 1 C17 CONECT H44 1 C16 CONECT H45 1 C16 CONECT H46 1 C15 CONECT H47 1 C15 CONECT H48 1 C26 CONECT H49 1 C25 CONECT H50 1 C25 CONECT H51 1 N1 CONECT H52 1 N1 CONECT H54 1 C23 CONECT H55 1 C22 CONECT H56 1 C21 END HET 2AJ 111 HETNAM 2AJ [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofura HETNAM 2 2AJ n-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl HETNAM 3 2AJ }methanone) FORMUL 2AJ C46 H54 N4 O5 Si2 RESIDUE 2AK 19 CONECT BR1 1 C5 CONECT C5 3 BR1 C4 C6 CONECT C4 3 C5 C3 H1 CONECT C3 3 C4 C12 C2 CONECT C12 4 C3 H2 H3 H4 CONECT C2 3 C3 C1 H5 CONECT C6 3 C5 N7 C1 CONECT N7 3 C6 C8 H6 CONECT C8 3 N7 O11 C9 CONECT O11 1 C8 CONECT C9 3 C8 C1 O10 CONECT C1 3 C2 C6 C9 CONECT O10 1 C9 CONECT H1 1 C4 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C2 CONECT H6 1 N7 END HET 2AK 19 HETNAM 2AK 7-bromo-5-methyl-1H-indole-2,3-dione FORMUL 2AK C9 H6 Br1 N1 O2 RESIDUE 2AL 15 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 O5 N7 CONECT O5 1 C5 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 2 C4 C8 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 HN11 HN12 CONECT O2 1 C2 CONECT HN7 1 N7 CONECT HN3 1 N3 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 2AL 15 HETSYN 2AL ALLANTOIN HETNAM 2AL 1-(2,5-DIOXO-2,5-DIHYDRO-1H-IMIDAZOL-4-YL)UREA FORMUL 2AL C4 H4 N4 O3 RESIDUE 2AM 37 CONECT P 4 O1P O2P O3P O2' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 P C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 2AM 37 HETNAM 2AM ADENOSINE-2'-MONOPHOSPHATE FORMUL 2AM C10 H14 N5 O7 P1 RESIDUE 2AN 34 CONECT C1 3 C2 N C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT N 3 C1 C11 HN CONECT S 4 C9 O1 O2 O3 CONECT C9 3 C8 S C10 CONECT C10 3 C1 C5 C9 CONECT C11 3 N C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN 1 N CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO3 1 O3 END HET 2AN 34 HETNAM 2AN 8-ANILINO-1-NAPHTHALENE SULFONATE FORMUL 2AN C16 H13 N1 O3 S1 RESIDUE 2AO 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HCA CONECT C 4 CA OXT HC1 HC2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET 2AO 23 HETNAM 2AO (2S)-2-AMINOHEXAN-1-OL FORMUL 2AO C6 H15 N1 O1 RESIDUE 2AP 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C3 N CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N 3 C2 HN1A HN2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1A 1 N CONECT HN2 1 N END HET 2AP 14 HETNAM 2AP 2-AMINOPYRIDINE FORMUL 2AP C5 H7 N2 1+ RESIDUE 2AQ 19 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 C3 N11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 N11 CONECT N11 2 C2 C10 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET 2AQ 19 HETSYN 2AQ 2-AMINOQUINOLINE HETNAM 2AQ QUINOLIN-2-AMINE FORMUL 2AQ C9 H8 N2 RESIDUE 2AR 38 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' CX' C3' H4' CONECT CX' 4 C4' C1' HX'1 HX'2 CONECT C1' 4 CX' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT HX'1 1 CX' CONECT HX'2 1 CX' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2'' 1 C2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2AR 38 HETSYN 2AR [ADENIN-9-YL-3-HYDROXY-CYCLOPENTAN-5-YL]-METHYL-5'-PHOS HETSYN 2 2AR PHATE HETNAM 2AR 2'-DEOXYARISTEROMYCIN-5'-PHOSPHATE FORMUL 2AR C11 H16 N5 O5 P1 RESIDUE 2AS 19 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG C4 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG HD2 CONECT C4 4 CB H4 H4A H4B CONECT OD2 1 CG CONECT OXT 2 C HXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HD2 1 OD1 CONECT HXT 1 OXT END HET 2AS 19 HETNAM 2AS (2S,3S)-3-methyl-aspartic acid FORMUL 2AS C5 H9 N1 O4 RESIDUE 2AT 44 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 3 CB' CD' HC' CONECT CD' 3 CC' HD'1 HD'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC' 1 CC' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET 2AT 44 HETNAM 2AT 2'-O-ALLYL THYMIDINE-5'-MONOPHOSPHATE FORMUL 2AT C13 H19 N2 O9 P1 RESIDUE 2AU 35 CONECT OP3 1 P CONECT P 4 OP3 OP1 O5' OP2 CONECT OP1 2 P H1P1 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' N2' H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N2' 3 C2' HA1 H2'' CONECT H1P1 1 OP1 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA1 1 N2' CONECT H2'' 1 N2' CONECT OP2 2 P H2P1 CONECT H2P1 1 OP2 END HET 2AU 35 HETNAM 2AU 2'-AMINOURIDINE FORMUL 2AU C9 H14 N3 O8 P1 RESIDUE 2AV 111 CONECT O43 1 C42 CONECT C42 3 O43 N44 C39 CONECT N44 3 C42 C49 C60 CONECT C49 4 N44 C48 H1 H2 CONECT C48 4 C49 C47 H3 H4 CONECT C47 4 C48 C50 C46 H5 CONECT C50 3 C47 C57 C51 CONECT C57 3 C50 C54 H6 CONECT C54 3 C57 C55 C53 CONECT C55 4 C54 N56 H7 H8 CONECT N56 3 C55 H9 H10 CONECT C53 3 C54 C52 H12 CONECT C52 3 C53 C51 H13 CONECT C51 3 C50 C52 H14 CONECT C46 4 C47 C60 H15 H16 CONECT C60 4 N44 C46 H17 H18 CONECT C39 3 C42 S38 C40 CONECT S38 2 C39 C37 CONECT C40 3 C39 C41 H19 CONECT C41 3 C40 C37 C33 CONECT C37 3 S38 C41 C36 CONECT C36 3 C37 C45 H20 CONECT C45 3 C36 C34 H21 CONECT C34 3 C45 C33 H22 CONECT C33 3 C41 C34 SI2 CONECT SI2 4 C33 C1 C3 O4 CONECT C1 4 SI2 H23 H24 H25 CONECT C3 4 SI2 H26 H27 H28 CONECT O4 2 SI2 SI5 CONECT SI5 4 O4 C6 C7 C8 CONECT C6 4 SI5 H29 H30 H31 CONECT C7 4 SI5 H32 H33 H34 CONECT C8 3 SI5 C16 C9 CONECT C16 3 C8 C12 C15 CONECT C12 3 C16 C11 S13 CONECT C11 3 C12 C10 H35 CONECT C10 3 C11 C9 H36 CONECT C9 3 C8 C10 H37 CONECT C15 3 C16 C14 H38 CONECT C14 3 C15 S13 C17 CONECT S13 2 C12 C14 CONECT C17 3 C14 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C24 C20 CONECT C24 4 N19 C23 H39 H40 CONECT C23 4 C24 C22 H41 H42 CONECT C22 4 C23 C21 C25 H43 CONECT C21 4 C22 C20 H44 H45 CONECT C20 4 N19 C21 H46 H47 CONECT C25 3 C22 C32 C26 CONECT C32 3 C25 C29 H48 CONECT C29 3 C32 C30 C28 CONECT C30 4 C29 N31 H49 H50 CONECT N31 3 C30 H51 H52 CONECT C28 3 C29 C27 H54 CONECT C27 3 C28 C26 H55 CONECT C26 3 C25 C27 H56 CONECT H1 1 C49 CONECT H2 1 C49 CONECT H3 1 C48 CONECT H4 1 C48 CONECT H5 1 C47 CONECT H6 1 C57 CONECT H7 1 C55 CONECT H8 1 C55 CONECT H9 1 N56 CONECT H10 1 N56 CONECT H12 1 C53 CONECT H13 1 C52 CONECT H14 1 C51 CONECT H15 1 C46 CONECT H16 1 C46 CONECT H17 1 C60 CONECT H18 1 C60 CONECT H19 1 C40 CONECT H20 1 C36 CONECT H21 1 C45 CONECT H22 1 C34 CONECT H23 1 C1 CONECT H24 1 C1 CONECT H25 1 C1 CONECT H26 1 C3 CONECT H27 1 C3 CONECT H28 1 C3 CONECT H29 1 C6 CONECT H30 1 C6 CONECT H31 1 C6 CONECT H32 1 C7 CONECT H33 1 C7 CONECT H34 1 C7 CONECT H35 1 C11 CONECT H36 1 C10 CONECT H37 1 C9 CONECT H38 1 C15 CONECT H39 1 C24 CONECT H40 1 C24 CONECT H41 1 C23 CONECT H42 1 C23 CONECT H43 1 C22 CONECT H44 1 C21 CONECT H45 1 C21 CONECT H46 1 C20 CONECT H47 1 C20 CONECT H48 1 C32 CONECT H49 1 C30 CONECT H50 1 C30 CONECT H51 1 N31 CONECT H52 1 N31 CONECT H54 1 C28 CONECT H55 1 C27 CONECT H56 1 C26 END HET 2AV 111 HETNAM 2AV [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothie HETNAM 2 2AV ne-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-y HETNAM 3 2AV l}methanone) FORMUL 2AV C46 H54 N4 O3 S2 Si2 RESIDUE 2AW 48 CONECT OAC 2 CAT H1 CONECT CAT 3 OAC OAH CAO CONECT OAH 1 CAT CONECT CAO 4 CAT CAM H2 H3 CONECT CAM 4 CAO CAN H4 H5 CONECT CAN 4 CAM CAP H6 H7 CONECT CAP 4 CAN CAV H8 H9 CONECT CAV 3 CAP OAE OAS CONECT OAE 1 CAV CONECT OAS 2 CAV CG1 CONECT CG1 4 OAS CB H10 H11 CONECT CB 4 CG1 CG2 SAX CA CONECT CG2 4 CB H12 H13 H14 CONECT SAX 3 CB OAF OAG CONECT OAF 1 SAX CONECT OAG 2 SAX H15 CONECT CA 4 CB C N H17 CONECT C 3 CA OXT O CONECT OXT 2 C H18 CONECT O 1 C CONECT N 3 CA CAL H23 CONECT CAL 4 N CAK H19 H24 CONECT CAK 4 CAL CAJ H20 H21 CONECT CAJ 3 CAK OAB H22 CONECT OAB 1 CAJ CONECT H1 1 OAC CONECT H2 1 CAO CONECT H3 1 CAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 CG1 CONECT H11 1 CG1 CONECT H12 1 CG2 CONECT H13 1 CG2 CONECT H14 1 CG2 CONECT H17 1 CA CONECT H18 1 OXT CONECT H19 1 CAL CONECT H20 1 CAK CONECT H21 1 CAK CONECT H22 1 CAJ CONECT H23 1 N CONECT H24 1 CAL CONECT H15 1 OAG END HET 2AW 48 HETNAM 2AW 6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2 HETNAM 2 2AW -sulfinopropyl}oxy)-6-oxohexanoic acid FORMUL 2AW C14 H23 N1 O9 S1 RESIDUE 2AX 36 CONECT C4 3 C5 C3 O CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 N H1 CONECT C7 3 C8 N H2 CONECT C8 3 C7 C9 H3 CONECT C10 3 C11 O1 C9 CONECT C13 4 C14 C1 C12 H4 CONECT O2 1 C14 CONECT C14 3 C13 O2 O3 CONECT O3 2 C14 H5 CONECT C1 4 C13 C C2 H6 CONECT C 4 C1 H7 H8 H9 CONECT C12 4 C13 C11 H10 H11 CONECT C11 4 C10 C12 C3 H12 CONECT C3 4 C4 C11 S H13 CONECT S 2 C3 C2 CONECT C2 4 C1 S H14 H15 CONECT O1 1 C10 CONECT C9 3 C5 C8 C10 CONECT O 1 C4 CONECT N 2 C6 C7 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C13 CONECT H5 1 O3 CONECT H6 1 C1 CONECT H7 1 C CONECT H8 1 C CONECT H9 1 C CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C11 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 C2 END HET 2AX 36 HETNAM 2AX (3R,4R,5aR,11aR)-3-methyl-6,11-dioxo-2,3,4,5,5a,6,11,11 HETNAM 2 2AX a-octahydrothiepino[3,2-g]isoquinoline-4-carboxylic aci HETNAM 3 2AX d FORMUL 2AX C15 H15 N1 O4 S1 RESIDUE 2AY 61 CONECT N1 3 S2 C6 H1 CONECT S2 4 N1 O3 O4 C5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C5 4 S2 H2 H3 H4 CONECT C6 3 N1 C7 C16 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 O12 C17 CONECT O12 2 C11 C13 CONECT C13 3 O12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C9 C13 C16 CONECT C16 3 C6 C15 H8 CONECT C17 3 C11 C18 C22 CONECT C18 3 C17 C19 O35 CONECT C19 3 C18 C20 C31 CONECT C20 3 C19 C21 H9 CONECT C21 3 C20 C22 C23 CONECT C22 3 C17 C21 H10 CONECT C23 3 C21 C24 C30 CONECT C24 3 C23 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C28 H11 CONECT C28 3 N26 C29 H12 CONECT C29 3 C28 C30 H13 CONECT C30 3 C23 C29 H14 CONECT C31 4 C19 C32 C33 C34 CONECT C32 4 C31 H15 H16 H17 CONECT C33 4 C31 H18 H19 H20 CONECT C34 4 C31 H21 H22 H23 CONECT O35 2 C18 C36 CONECT C36 4 O35 H24 H25 H26 CONECT H1 1 N1 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C16 CONECT H9 1 C20 CONECT H10 1 C22 CONECT H11 1 N26 CONECT H12 1 C28 CONECT H13 1 C29 CONECT H14 1 C30 CONECT H15 1 C32 CONECT H16 1 C32 CONECT H17 1 C32 CONECT H18 1 C33 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C34 CONECT H23 1 C34 CONECT H24 1 C36 CONECT H25 1 C36 CONECT H26 1 C36 END HET 2AY 61 HETNAM 2AY N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridi HETNAM 2 2AY n-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonam HETNAM 3 2AY ide FORMUL 2AY C26 H26 N2 O6 S1 RESIDUE 2AZ 66 CONECT C1 4 C4 C6 H11 H12 CONECT C9 4 C11 C4 N38 H9 CONECT C11 3 C9 N12 N22 CONECT C14 3 C15 C21 N13 CONECT C15 3 C14 C16 CL2 CONECT C16 3 C15 C18 H16 CONECT C21 3 C14 N22 O37 CONECT C27 3 C26 C29 H27 CONECT C31 3 C33 C29 H31 CONECT C33 3 C31 C35 H33 CONECT C35 3 C33 C26 H35 CONECT C4 4 C1 C9 C6 H4 CONECT C6 4 C1 C4 H61A H62 CONECT N12 2 C11 N13 CONECT N13 3 C14 N12 C18 CONECT C18 3 C16 N13 H18 CONECT CL2 1 C15 CONECT N22 3 C11 C21 C23 CONECT C23 4 N22 C26 H231 H232 CONECT C26 3 C27 C35 C23 CONECT C29 3 C27 C31 H29 CONECT O37 1 C21 CONECT N38 3 C9 C39 C51 CONECT C39 4 N38 C42 H391 H392 CONECT C42 4 C39 C45 H421 H422 CONECT C45 4 C42 N48 H451 H452 CONECT N48 3 C45 H481 H482 CONECT C51 3 N38 O52 C53 CONECT O52 1 C51 CONECT C53 3 C51 C54 C61 CONECT C54 3 C53 C56 H54 CONECT C56 3 C54 C58 H56 CONECT C58 3 C56 C59 C63 CONECT C59 3 C58 C61 H59 CONECT C61 3 C53 C59 H61 CONECT C63 4 C58 H631 H632 H633 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H4 1 C4 CONECT H61A 1 C6 CONECT H62 1 C6 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H481 1 N48 CONECT H482 1 N48 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H59 1 C59 CONECT H61 1 C61 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H633 1 C63 END HET 2AZ 66 HETNAM 2AZ N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4-D HETNAM 2 2AZ IHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL)ME HETNAM 3 2AZ THYL]-4-METHYLBENZAMIDE FORMUL 2AZ C28 H30 Cl1 N5 O2 RESIDUE 2B0 28 CONECT OAE 1 PAP CONECT PAP 4 OAE OAF OAC CAJ CONECT OAF 2 PAP H1 CONECT OAC 2 PAP H2 CONECT CAJ 4 PAP CAI H3 H4 CONECT CAI 4 CAJ CAN H5 H6 CONECT CAN 3 CAI CAH CAO CONECT CAH 3 CAN NAK H7 CONECT NAK 2 CAH CAL CONECT CAL 3 NAK CAA CAM CONECT CAA 4 CAL H8 H9 H10 CONECT CAM 3 CAL OAD CAO CONECT OAD 2 CAM H11 CONECT CAO 3 CAN CAM C1 CONECT C1 3 CAO H12 O2 CONECT H1 1 OAF CONECT H2 1 OAC CONECT H3 1 CAJ CONECT H4 1 CAJ CONECT H5 1 CAI CONECT H6 1 CAI CONECT H7 1 CAH CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 OAD CONECT H12 1 C1 CONECT O2 1 C1 END HET 2B0 28 HETNAM 2B0 [2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethyl]phosp HETNAM 2 2B0 honic acid FORMUL 2B0 C9 H12 N1 O5 P1 RESIDUE 2B1 41 CONECT OAC 1 PAZ CONECT PAZ 4 OAC OAD OAE OAQ CONECT OAD 2 PAZ H1 CONECT OAE 2 PAZ H2 CONECT OAQ 2 PAZ CAL CONECT CAL 4 OAQ CAT H3 H4 CONECT CAT 3 CAL CAJ CAW CONECT CAJ 3 CAT NAO H5 CONECT NAO 2 CAJ CAS CONECT CAS 3 NAO CAA CAU CONECT CAA 4 CAS H6 H7 H8 CONECT CAU 3 CAS OAB CAW CONECT OAB 2 CAU H9 CONECT CAW 3 CAT CAU CAK CONECT CAK 4 CAW NAM H10 H11 CONECT NAM 2 CAK NAN CONECT NAN 2 NAM CAV CONECT CAV 3 NAN NAP SAR CONECT NAP 2 CAV CAX CONECT CAX 3 NAP CAH CAY CONECT CAH 3 CAX CAF H12 CONECT CAF 3 CAH CAG H13 CONECT CAG 3 CAF CAI H14 CONECT CAI 3 CAG CAY H15 CONECT CAY 3 CAX CAI SAR CONECT SAR 2 CAV CAY CONECT H1 1 OAD CONECT H2 1 OAE CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAJ CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 OAB CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAH CONECT H13 1 CAF CONECT H14 1 CAG CONECT H15 1 CAI END HET 2B1 41 HETNAM 2B1 (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydrox HETNAM 2 2B1 y-6-methylpyridin-3-yl)methyl dihydrogen phosphate FORMUL 2B1 C15 H15 N4 O5 P1 S1 RESIDUE 2B2 34 CONECT F3 1 C14 CONECT C14 4 F3 F1 F2 C13 CONECT F1 1 C14 CONECT F2 1 C14 CONECT C13 4 C14 C12 H1 H2 CONECT C12 4 C13 N2 H3 H4 CONECT N2 3 C12 C11 H5 CONECT C11 3 N2 O C8 CONECT O 1 C11 CONECT C8 3 C11 C7 C9 CONECT C7 3 C8 C6 H6 CONECT C6 3 C7 C5 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C5 H9 CONECT C5 3 C6 C10 C3 CONECT C3 3 C5 N1 C4 CONECT N1 2 C3 C2 CONECT C4 3 C3 S H10 CONECT S 2 C4 C2 CONECT C2 3 N1 S C1 CONECT C1 4 C2 H11 H12 H13 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 N2 CONECT H6 1 C7 CONECT H7 1 C6 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET 2B2 34 HETNAM 2B2 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl) HETNAM 2 2B2 benzamide FORMUL 2B2 C14 H13 F3 N2 O1 S1 RESIDUE 2B3 48 CONECT F3 1 C17 CONECT C17 4 F3 F1 F2 C16 CONECT F1 1 C17 CONECT F2 1 C17 CONECT C16 4 C17 C15 H1 H2 CONECT C15 4 C16 N3 H3 H4 CONECT N3 3 C15 C14 H5 CONECT C14 3 N3 O3 C11 CONECT O3 1 C14 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 C9 H6 CONECT C9 3 C10 C8 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C8 H9 CONECT C8 3 C9 C13 C6 CONECT C6 3 C8 N2 C7 CONECT N2 2 C6 C5 CONECT C7 3 C6 S2 H10 CONECT S2 2 C7 C5 CONECT C5 3 N2 S2 C4 CONECT C4 4 C5 N1 H11 H12 CONECT N1 3 C4 S1 H13 CONECT S1 4 N1 O1 O2 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C3 4 S1 C2 H14 H15 CONECT C2 4 C3 C1 H16 H17 CONECT C1 4 C2 H18 H19 H20 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 N3 CONECT H6 1 C10 CONECT H7 1 C9 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C7 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 N1 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C2 CONECT H17 1 C2 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C1 END HET 2B3 48 HETNAM 2B3 4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)- HETNAM 2 2B3 N-(3,3,3-trifluoropropyl)benzamide FORMUL 2B3 C17 H20 F3 N3 O3 S2 RESIDUE 2B4 22 CONECT C1 3 C2 C6 H1 CONECT C5 3 C4 C6 H5 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C6 3 C1 C5 O7 CONECT C3 3 C2 C4 BR1 CONECT C9 3 C8 O10 O11 CONECT C12 3 C8 O13 O14 CONECT C8 4 C9 C12 O7 H8 CONECT O10 1 C9 CONECT O13 1 C12 CONECT O11 2 C9 H11 CONECT O14 2 C12 H14 CONECT O7 2 C6 C8 CONECT BR1 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H11 1 O11 CONECT H14 1 O14 END HET 2B4 22 HETNAM 2B4 2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID FORMUL 2B4 C9 H7 Br1 O5 RESIDUE 2B5 46 CONECT C 3 O CA OXT CONECT N 3 CA CAV CBA CONECT O 1 C CONECT CA 4 C N HA HAA CONECT CAA 4 OAQ HAAA HAAB HAAC CONECT OAC 1 CAT CONECT CAE 3 CAF CAH HAE CONECT CAF 3 CAE CAI HAF CONECT CAG 3 CAJ CAU HAG CONECT CAH 3 CAE CAX HAH CONECT CAI 3 CAF CAZ HAI CONECT CAJ 3 CAG CBA HAJ CONECT CAK 3 CAU CAY HAK CONECT CAL 3 CAV CAY HAL CONECT CAM 3 CAW CAX HAM CONECT CAN 4 NAP CAV HAN HANA CONECT NAP 3 CAN CAT HNAP CONECT OAQ 2 CAA CAU CONECT OAR 2 CAW CAZ CONECT CAT 3 OAC NAP CAW CONECT CAU 3 CAG CAK OAQ CONECT CAV 3 N CAL CAN CONECT CAW 3 CAM OAR CAT CONECT CAX 3 CAH CAM CAZ CONECT CAY 3 CAK CAL CBA CONECT CAZ 3 CAI OAR CAX CONECT CBA 3 N CAJ CAY CONECT OXT 2 C HOXT CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAP 1 NAP CONECT HOXT 1 OXT END HET 2B5 46 HETNAM 2B5 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-in HETNAM 2 2B5 dol-1-yl)acetic acid FORMUL 2B5 C21 H18 N2 O5 RESIDUE 2B6 43 CONECT OAE 2 PBB H1 CONECT PBB 4 OAE OAF OAC OAR CONECT OAF 1 PBB CONECT OAC 2 PBB H2 CONECT OAR 2 PBB CAM CONECT CAM 4 OAR CAW H3 H4 CONECT CAW 3 CAM CAL CAY CONECT CAL 3 CAW NAQ H5 CONECT NAQ 2 CAL CAU CONECT CAU 3 NAQ CAA CAV CONECT CAA 4 CAU H6 H7 H8 CONECT CAV 3 CAU OAD CAY CONECT OAD 2 CAV H9 CONECT CAY 3 CAW CAV CAG CONECT CAG 4 CAY NAN H10 H11 CONECT NAN 2 CAG NAO CONECT NAO 2 NAN CAT CONECT CAT 3 NAO OAB CAX CONECT OAB 1 CAT CONECT CAX 3 CAT NAP SAS CONECT NAP 2 CAX CAZ CONECT CAZ 3 NAP CAJ CBA CONECT CAJ 3 CAZ CAH H12 CONECT CAH 3 CAJ CAI H13 CONECT CAI 3 CAH CAK H14 CONECT CAK 3 CAI CBA H15 CONECT CBA 3 CAZ CAK SAS CONECT SAS 2 CAX CBA CONECT H1 1 OAE CONECT H2 1 OAC CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 CAL CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 OAD CONECT H10 1 CAG CONECT H11 1 CAG CONECT H12 1 CAJ CONECT H13 1 CAH CONECT H14 1 CAI CONECT H15 1 CAK END HET 2B6 43 HETNAM 2B6 (4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl HETNAM 2 2B6 }-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phos HETNAM 3 2B6 phate FORMUL 2B6 C16 H15 N4 O6 P1 S1 RESIDUE 2B7 51 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 H4 CONECT C3 4 C2 H5 H6 H7 CONECT N6 3 C7 C12 C5 CONECT C7 3 N6 C9 O8 CONECT C9 3 C7 C10 C23 CONECT C10 3 C9 C11 H8 CONECT C11 3 C10 C12 N15 CONECT C12 3 N6 C11 S13 CONECT C14 3 S13 N15 N16 CONECT C20 4 C21 N19 H9 H10 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 H12 H13 CONECT C24 3 C23 C25 H14 CONECT C4 4 C2 C5 H15 H16 CONECT C5 4 N6 C4 H17 H18 CONECT O8 1 C7 CONECT S13 2 C12 C14 CONECT N15 2 C11 C14 CONECT N16 3 C14 C17 H19 CONECT C17 3 N16 O18 N19 CONECT O18 1 C17 CONECT N19 3 C20 C17 H20 CONECT C23 3 C9 C24 C28 CONECT C25 3 C24 C26 H21 CONECT C26 3 C25 N27 H22 CONECT N27 2 C26 C28 CONECT C28 3 C23 N27 H23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C10 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 C4 CONECT H16 1 C4 CONECT H17 1 C5 CONECT H18 1 C5 CONECT H19 1 N16 CONECT H20 1 N19 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C28 END HET 2B7 51 HETNAM 2B7 1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro HETNAM 2 2B7 [1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea FORMUL 2B7 C20 H23 N5 O2 S1 RESIDUE 2B8 42 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 N4 H6 H7 CONECT N6 2 C7 C5 CONECT C7 3 N6 C8 C16 CONECT C8 4 C7 C9 H8 H9 CONECT C9 4 C8 C10 C14 C17 CONECT C10 4 C9 C11 H10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C11 N13 H14 H15 CONECT C14 4 C9 C15 H16 H17 CONECT C15 4 C14 C16 H18 H19 CONECT C16 3 C7 C15 N4 CONECT N4 3 C3 C16 C5 CONECT C5 3 N6 N4 H20 CONECT N13 3 C12 H21 H22 CONECT C17 3 C9 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H24 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C5 CONECT H21 1 N13 CONECT H22 1 N13 CONECT H24 1 O19 END HET 2B8 42 HETNAM 2B8 (5R)-5-(3-aminopropyl)-1-propyl-4,5,6,7-tetrahydro-1H-b HETNAM 2 2B8 enzimidazole-5-carboxylic acid FORMUL 2B8 C14 H23 N3 O2 RESIDUE 2B9 40 CONECT OAE 1 PAY CONECT PAY 4 OAE OAF OAC OAR CONECT OAF 2 PAY H1 CONECT OAC 2 PAY H2 CONECT OAR 2 PAY CAM CONECT CAM 4 OAR CAW H3 H4 CONECT CAW 3 CAM CAL CAX CONECT CAL 3 CAW NAP H5 CONECT NAP 3 CAL CAT H18 CONECT CAT 3 NAP CAA CAV CONECT CAA 4 CAT H6 H7 H8 CONECT CAV 3 CAT OAD CAX CONECT OAD 2 CAV H9 CONECT CAX 3 CAW CAV CAG CONECT CAG 3 CAX NAN H10 CONECT NAN 2 CAG NAQ CONECT NAQ 2 NAN CAS CONECT CAS 3 NAQ OAB CAU CONECT OAB 1 CAS CONECT CAU 3 CAS CAJ CAK CONECT CAJ 3 CAU CAH H14 CONECT CAH 3 CAJ NAO H15 CONECT NAO 2 CAH CAI CONECT CAI 3 NAO CAK H16 CONECT CAK 3 CAU CAI H17 CONECT H1 1 OAF CONECT H2 1 OAC CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 CAL CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 OAD CONECT H10 1 CAG CONECT H14 1 CAJ CONECT H15 1 CAH CONECT H16 1 CAI CONECT H17 1 CAK CONECT H18 1 NAP END HET 2B9 40 HETNAM 2B9 [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl) HETNAM 2 2B9 diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl di HETNAM 3 2B9 hydrogen phosphate FORMUL 2B9 C14 H15 N4 O6 P1 RESIDUE 2BA 68 CONECT P 4 O1P O2P O5' O3'1 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT P1 4 O3' O1P1 O2P1 O5'1 CONECT O1P1 1 P1 CONECT O2P1 2 P1 H2OP CONECT O5'1 2 P1 C5'1 CONECT C5'1 4 O5'1 C4'1 HC5' HC5A CONECT C4'1 4 C5'1 O4'1 C3'1 HC4' CONECT O4'1 2 C4'1 C1'1 CONECT C3'1 4 C4'1 O3'1 C2'1 HC3' CONECT O3'1 2 P C3'1 CONECT C2'1 4 C3'1 O2'1 C1'1 HC2' CONECT O2'1 2 C2'1 HO2A CONECT C1'1 4 O4'1 C2'1 N91 HC1' CONECT N91 3 C1'1 C81 C41 CONECT C81 3 N91 N71 HC8 CONECT N71 2 C81 C51 CONECT C51 3 N71 C61 C41 CONECT C61 3 C51 N61 N11 CONECT N61 3 C61 H1N6 H1NA CONECT N11 2 C61 C21 CONECT C21 3 N11 N31 HC2 CONECT N31 2 C21 C41 CONECT C41 3 N91 C51 N31 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 CONECT HC5' 1 C5'1 CONECT HC5A 1 C5'1 CONECT HC4' 1 C4'1 CONECT HC3' 1 C3'1 CONECT HC2' 1 C2'1 CONECT HO2A 1 O2'1 CONECT HC1' 1 C1'1 CONECT HC8 1 C81 CONECT H1N6 1 N61 CONECT H1NA 1 N61 CONECT HC2 1 C21 CONECT H2P 1 O2P CONECT H2OP 1 O2P1 END HET 2BA 68 HETSYN 2BA bis-(3',5')-cyclic-dimeric-Adenosine-monophosphate HETNAM 2BA (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino HETNAM 2 2BA -9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1, HETNAM 3 2BA 3,7,9,2,8]tetraoxadiphosphacyclododecine-3,5,10,12-tetr HETNAM 4 2BA ol 5,12-dioxide FORMUL 2BA C20 H24 N10 O12 P2 RESIDUE 2BB 55 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 O3 C7 HN1 CONECT O1 2 C6 HO1 CONECT C2 4 C1 C3 C4 H2 CONECT N2 3 C8 C9 HN2 CONECT O2 1 C7 CONECT C3 4 C2 H3 H3A H3B CONECT N3 3 C10 C11 C12 CONECT O3 2 N1 HO3 CONECT C4 4 C2 C5 H4 H4A CONECT O4 1 C8 CONECT C5 4 C4 C6 C8 H5 CONECT O5 1 C10 CONECT C6 4 O1 C5 C7 H6 CONECT C7 3 N1 O2 C6 CONECT C8 3 N2 O4 C5 CONECT C9 4 N2 C10 C13 H9 CONECT C10 3 N3 O5 C9 CONECT C11 4 N3 H11 H11A H11B CONECT C12 4 N3 H12 H12A H12B CONECT C13 4 C9 C14 C15 C16 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 C13 H16 H16A H16B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET 2BB 55 HETNAM 2BB (2S,3R)-N~4~-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpr HETNAM 2 2BB opyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide FORMUL 2BB C16 H31 N3 O5 RESIDUE 2BC 37 CONECT CAN 3 CAY CAV HAN CONECT CAY 3 CAN CAK CAX CONECT CAK 3 CAY CAH HAK CONECT CAH 3 CAK CAG HAH CONECT CAG 3 CAH CAJ HAG CONECT CAJ 3 CAG CAX HAJ CONECT CAX 3 CAY CAJ CAL CONECT CAL 3 CAX CAI HAL CONECT CAI 3 CAL CAV HAI CONECT CAV 3 CAN CAI CAQ CONECT CAQ 3 CAV OAA NAP CONECT OAA 1 CAQ CONECT NAP 3 CAQ NAO HNAP CONECT NAO 2 NAP CAF CONECT CAF 3 NAO CAU HAF CONECT CAU 3 CAF CAM CAT CONECT CAM 3 CAU CAR HAM CONECT CAR 3 CAM BRAD CAS CONECT BRAD 1 CAR CONECT CAS 3 CAR OAB CAW CONECT OAB 2 CAS HOAB CONECT CAW 3 CAS BRAE CAT CONECT BRAE 1 CAW CONECT CAT 3 CAU CAW OAC CONECT OAC 2 CAT HOAC CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HNAP 1 NAP CONECT HAF 1 CAF CONECT HAM 1 CAM CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET 2BC 37 HETNAM 2BC N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]n HETNAM 2 2BC aphthalene-2-carbohydrazide FORMUL 2BC C18 H12 Br2 N2 O3 RESIDUE 2BD 46 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C1' C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C6 C2 CAN CONECT CAN 4 N1 CAL CAO HAN CONECT CAL 3 CAN CAM HAL2 CONECT CAM 3 CAL HAM1 HAM2 CONECT CAO 4 CAN OAP HAO1 HAO2 CONECT OAP 2 CAO HAP CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HAN 1 CAN CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP 1 OAP CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2BD 46 HETNAM 2BD N1-(1-HYDROXY-3-BUTEN-2(S)-YL)-2'-DEOXYINOSINE MONO PHO HETNAM 2 2BD SPHORIC ACID FORMUL 2BD C14 H19 N4 O8 P1 RESIDUE 2BE 31 CONECT CAJ 3 CAH CAT HAJ CONECT CAH 3 CAJ CAP HAH CONECT CAP 3 CAH CLAD CAI CONECT CLAD 1 CAP CONECT CAI 3 CAP CAK HAI CONECT CAK 3 CAI CAT HAK CONECT CAT 3 CAJ CAK CAO CONECT CAO 3 CAT OAA NAN CONECT OAA 1 CAO CONECT NAN 3 CAO NAM HNAN CONECT NAM 2 NAN CAG CONECT CAG 3 NAM CAU HAG CONECT CAU 3 CAG CAL CAR CONECT CAL 3 CAU CAS HAL CONECT CAS 3 CAL BRAE CAQ CONECT BRAE 1 CAS CONECT CAQ 3 CAS OAB CAV CONECT OAB 2 CAQ HOAB CONECT CAV 3 CAQ BRAF CAR CONECT BRAF 1 CAV CONECT CAR 3 CAU CAV OAC CONECT OAC 2 CAR HOAC CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HNAN 1 NAN CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET 2BE 31 HETNAM 2BE 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)meth HETNAM 2 2BE ylidene]benzohydrazide FORMUL 2BE C14 H9 Br2 Cl1 N2 O3 RESIDUE 2BF 35 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 P N H7 CONECT C8 3 C9 C13 C19 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT P 4 C7 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C7 C19 HN CONECT C19 4 C8 N H191 H192 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN 1 N CONECT H191 1 C19 CONECT H192 1 C19 END HET 2BF 35 HETNAM 2BF ALPHA-BENZYL-AMINOBENZYL-PHOSPHONIC ACID FORMUL 2BF C14 H16 N1 O3 P1 RESIDUE 2BG 19 CONECT NAG 2 CAJ CAI CONECT CAJ 3 NAG CAD CAK CONECT CAD 3 CAJ CAB H1 CONECT CAB 3 CAD CAC H2 CONECT CAC 3 CAB CAE H3 CONECT CAE 3 CAC CAK H4 CONECT CAK 3 CAJ CAE SAH CONECT SAH 2 CAK CAI CONECT CAI 3 NAG SAH CAF CONECT CAF 4 CAI NAA H5 H6 CONECT NAA 3 CAF H7 H8 CONECT H1 1 CAD CONECT H2 1 CAB CONECT H3 1 CAC CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAF CONECT H7 1 NAA CONECT H8 1 NAA END HET 2BG 19 HETNAM 2BG 1-(1,3-benzothiazol-2-yl)methanamine FORMUL 2BG C8 H8 N2 S1 RESIDUE 2BH 26 CONECT NP1 3 C02 HP12 HP11 CONECT C02 4 NP1 C03 C06 H02 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H04 CONECT O05 1 C03 CONECT C06 4 C02 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 B H09 CONECT B 4 C09 O11 O12 O13 CONECT O11 2 B H11 CONECT O12 2 B H12 CONECT O13 2 B H13 CONECT HP12 1 NP1 CONECT HP11 1 NP1 CONECT H02 1 C02 CONECT H04 1 O04 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 O11 CONECT H12 1 O12 CONECT H13 1 O13 END HET 2BH 26 HETSYN 2BH DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID HETNAM 2BH [(1E,5S)-5-AMINO-5-CARBOXYPENT-1-ENYL](TRIHYDROXY)BORAT HETNAM 2 2BH E(1-) FORMUL 2BH C6 H13 B1 N1 O5 1- RESIDUE 2BI 26 CONECT C1 3 C2 C6 S7 CONECT C2 3 C1 C3 CL7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 CL8 CONECT C5 3 C4 C6 CL9 CONECT C6 3 C1 C5 H2 CONECT S7 4 C1 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H3 CONECT C11 3 N10 N12 C15 CONECT N12 2 C11 O13 CONECT O13 2 N12 C14 CONECT C14 3 O13 C15 C16 CONECT C15 3 C11 C14 H4 CONECT C16 4 C14 H5 H6 H7 CONECT CL7 1 C2 CONECT CL8 1 C4 CONECT CL9 1 C5 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 N10 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C16 END HET 2BI 26 HETNAM 2BI 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulf HETNAM 2 2BI onamide FORMUL 2BI C10 H7 Cl3 N2 O3 S1 RESIDUE 2BJ 48 CONECT C1 3 C2 C6 C8 CONECT N1 3 O1 O2 C5 CONECT O1 1 N1 CONECT C2 3 C1 C3 C7 CONECT N2 3 C8 C9 HN2 CONECT O2 1 N1 CONECT C3 3 C2 C4 H3 CONECT O3 1 C7 CONECT C4 3 C3 C5 H4 CONECT O4 2 C7 HO4 CONECT C5 3 N1 C4 C6 CONECT O5 1 C8 CONECT C6 3 C1 C5 H6 CONECT O6 2 C13 C14 CONECT C7 3 C2 O3 O4 CONECT C8 3 C1 N2 O5 CONECT C9 3 N2 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C14 H12 CONECT C13 3 O6 C16 C22 CONECT C14 3 O6 C12 C15 CONECT C15 3 C9 C14 H15 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H19 H19A H19B CONECT C20 3 C18 C21 C22 CONECT C21 4 C20 H21 H21A H21B CONECT C22 3 C13 C20 H22 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 END HET 2BJ 48 HETNAM 2BJ 2-{[3-(3,4-dimethylphenoxy)phenyl]carbamoyl}-4-nitroben HETNAM 2 2BJ zoic acid FORMUL 2BJ C22 H18 N2 O6 RESIDUE 2BK 42 CONECT C 3 CA O OT CONECT CG 4 CB H1 H2 H3 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H4 H5 H6 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H7 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H8 H9 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H10 H11 CONECT C6 3 N1 C5 H12 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P H13 CONECT O3P 2 P H14 CONECT O4P 2 C5A P CONECT N 3 C4A CA H15 CONECT CA 4 C N CB H17 CONECT CB 4 CG CA OB H18 CONECT OB 2 CB H19 CONECT O 2 C H20 CONECT OT 1 C CONECT H1 1 CG CONECT H2 1 CG CONECT H3 1 CG CONECT H4 1 C2A CONECT H5 1 C2A CONECT H6 1 C2A CONECT H7 1 O3 CONECT H8 1 C4A CONECT H9 1 C4A CONECT H10 1 C5A CONECT H11 1 C5A CONECT H12 1 C6 CONECT H13 1 O2P CONECT H14 1 O3P CONECT H15 1 N CONECT H17 1 CA CONECT H18 1 CB CONECT H19 1 OB CONECT H20 1 O END HET 2BK 42 HETNAM 2BK N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin- HETNAM 2 2BK 4-yl}methyl)-L-allothreonine FORMUL 2BK C12 H19 N2 O8 P1 RESIDUE 2BL 38 CONECT C1 3 C2 O5 O6 CONECT C2 4 C1 C3 C5 HA CONECT C3 4 C2 C4 N1 HB CONECT C4 3 C3 O1 O2 CONECT C5 4 C2 C6 HD1 HD2 CONECT C6 4 C5 HE1 HE2 HE3 CONECT C7 3 C8 C9 S1 CONECT C8 3 C7 C10 HG1 CONECT C9 3 C7 C11 HG2 CONECT C10 3 C8 C12 HH1 CONECT C11 3 C9 C12 HH2 CONECT C12 3 C10 C11 C13 CONECT C13 4 C12 HJ1 HJ2 HJ3 CONECT O1 1 C4 CONECT O2 2 C4 HOB CONECT O3 1 S1 CONECT O4 1 S1 CONECT S1 4 C7 O3 O4 N1 CONECT N1 3 C3 S1 H16 CONECT HA 1 C2 CONECT HB 1 C3 CONECT HD1 1 C5 CONECT HD2 1 C5 CONECT HE1 1 C6 CONECT HE2 1 C6 CONECT HE3 1 C6 CONECT HG1 1 C8 CONECT HG2 1 C9 CONECT HH1 1 C10 CONECT HH2 1 C11 CONECT HJ1 1 C13 CONECT HJ2 1 C13 CONECT HJ3 1 C13 CONECT HOB 1 O2 CONECT O5 1 C1 CONECT O6 2 C1 H17 CONECT H16 1 N1 CONECT H17 1 O6 END HET 2BL 38 HETNAM 2BL (3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic ac HETNAM 2 2BL id FORMUL 2BL C13 H17 N1 O6 S1 RESIDUE 2BM 5 CONECT C 4 BR1 BR2 H1 H2 CONECT BR1 1 C CONECT BR2 1 C CONECT H1 1 C CONECT H2 1 C END HET 2BM 5 HETNAM 2BM DIBROMOMETHANE FORMUL 2BM C1 H2 Br2 RESIDUE 2BN 27 CONECT C2 4 N3 C7 C8 C11 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 HC41 HC42 CONECT C5 4 C4 C6 C8 HC5 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C2 C6 HC71 HC72 CONECT C8 4 C2 C5 C9 C10 CONECT C9 4 C8 HC91 HC92 HC93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 4 C2 H111 H112 H113 CONECT HN3 1 N3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 2BN 27 HETNAM 2BN (1R,4S)-2-AZABORNANE FORMUL 2BN C9 H17 N1 RESIDUE 2BO 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H1 H2 H3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H4 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H5 H6 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H7 H8 CONECT C6 3 N1 C5 H9 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P H10 CONECT O3P 2 P H11 CONECT O4P 2 C5A P CONECT N 3 C4A CA H12 CONECT CA 4 N CB C H14 CONECT CB 4 CA OB CG H15 CONECT OB 2 CB H16 CONECT C 3 CA O OT CONECT O 2 C H17 CONECT OT 1 C CONECT CG 4 CB H18 H19 H20 CONECT H1 1 C2A CONECT H2 1 C2A CONECT H3 1 C2A CONECT H4 1 O3 CONECT H5 1 C4A CONECT H6 1 C4A CONECT H7 1 C5A CONECT H8 1 C5A CONECT H9 1 C6 CONECT H10 1 O2P CONECT H11 1 O3P CONECT H12 1 N CONECT H14 1 CA CONECT H15 1 CB CONECT H16 1 OB CONECT H17 1 O CONECT H18 1 CG CONECT H19 1 CG CONECT H20 1 CG END HET 2BO 42 HETNAM 2BO N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin- HETNAM 2 2BO 4-yl}methyl)-L-threonine FORMUL 2BO C12 H19 N2 O8 P1 RESIDUE 2BP 15 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H8 1 C8 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN9 1 N9 END HET 2BP 15 HETSYN 2BP 2-AMINOPURINE HETNAM 2BP 9H-purin-2-amine FORMUL 2BP C5 H5 N5 RESIDUE 2BQ 28 CONECT CL 1 C3 CONECT C3 3 CL C2 C4 CONECT C2 3 C3 C1 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 C7 CONECT C1 3 C2 C6 H4 CONECT C7 4 C6 O4 C8 C9 CONECT O4 2 C7 H5 CONECT C8 4 C7 N H6 H7 CONECT N 3 C8 H8 H9 CONECT C9 4 C7 S H11 H12 CONECT S 4 C9 O1 O2 O3 CONECT O1 2 S H10 CONECT O2 1 S CONECT O3 1 S CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C1 CONECT H5 1 O4 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N CONECT H9 1 N CONECT H11 1 C9 CONECT H12 1 C9 CONECT H10 1 O1 END HET 2BQ 28 HETSYN 2BQ (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulf HETSYN 2 2BQ onic acid HETNAM 2BQ 2-hydroxysaclofen FORMUL 2BQ C9 H12 Cl1 N1 O4 S1 RESIDUE 2BR 13 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 BR1 CONECT C16 3 C15 C17 O3 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O3 2 C16 HO3 CONECT BR1 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO3 1 O3 END HET 2BR 13 HETSYN 2BR BROMOPHENOL HETNAM 2BR 2-BROMOPHENOL FORMUL 2BR C6 H5 Br1 O1 RESIDUE 2BS 25 CONECT C1 3 O2 C4 O01 CONECT S1 2 C6 C7 CONECT C2 4 O2 C3 H2 H2A CONECT N2 2 C7 C8 CONECT O2 2 C1 C2 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C1 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 S1 C5 C8 CONECT C7 3 S1 N2 N02 CONECT C8 3 N2 C6 C9 CONECT C9 3 C8 C10 H9 CONECT O01 1 C1 CONECT N02 3 C7 HN02 HN0A CONECT C10 3 C4 C9 H10 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H10 1 C10 END HET 2BS 25 HETSYN 2BS 2-amino-benzothiazole-6-carboxylic acid ethyl ester HETNAM 2BS ethyl 2-amino-1,3-benzothiazole-6-carboxylate FORMUL 2BS C10 H10 N2 O2 S1 RESIDUE 2BT 49 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CA' CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' CC' HB'1 HB'2 CONECT CC' 4 CB' CD' HC'1 HC'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT CD' 4 CC' HD'1 HD'2 HD'3 CONECT OP1 1 P CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT H2' 1 C2' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET 2BT 49 HETSYN 2BT 2'-O-BUTYL-5-METHYLURIDINE HETNAM 2BT 2'-O-BUTYL-THYMIDINE FORMUL 2BT C14 H23 N2 O9 P1 RESIDUE 2BU 51 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 CB1 H6 CONECT CB1 4 N6 CB2 HB12 HB11 CONECT CB2 4 CB1 OH2 CB3 HB2 CONECT OH2 2 CB2 HO2 CONECT CB3 4 CB2 OH3 CB4 HB3 CONECT OH3 2 CB3 HO3 CONECT CB4 4 CB3 OH4 HB41 HB42 CONECT OH4 2 CB4 HO4 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6 1 N6 CONECT HB12 1 CB1 CONECT HB11 1 CB1 CONECT HB2 1 CB2 CONECT HO2 1 OH2 CONECT HB3 1 CB3 CONECT HO3 1 OH3 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HO4 1 OH4 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2BU 51 HETNAM 2BU (2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSINE MO HETNAM 2 2BU NO PHOSPHORIC ACID FORMUL 2BU C14 H22 N5 O9 P1 RESIDUE 2BV 53 CONECT O1 1 P CONECT P 4 O1 O2 C12 C11 CONECT O2 2 P H1 CONECT C12 4 P C13 H2 H3 CONECT C13 4 C12 C18 C14 H4 CONECT C18 4 C13 C17 H5 H6 CONECT C17 4 C18 C16 H7 H8 CONECT C16 4 C17 C15 H9 H28 CONECT C15 4 C16 C14 H10 H29 CONECT C14 4 C13 C15 H11 H12 CONECT C11 4 P C10 H13 H14 CONECT C10 4 C11 O3 C9 H15 CONECT O3 2 C10 H16 CONECT C9 4 C10 N H17 H18 CONECT N 3 C9 C2 H19 CONECT C2 4 N C1 C3 H21 CONECT C1 4 C2 H22 H23 H24 CONECT C3 3 C2 C8 C4 CONECT C8 3 C3 C7 H25 CONECT C7 3 C8 C6 H26 CONECT C6 3 C7 CL1 C5 CONECT CL1 1 C6 CONECT C5 3 C6 CL2 C4 CONECT CL2 1 C5 CONECT C4 3 C3 C5 H27 CONECT H1 1 O2 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C16 CONECT H10 1 C15 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C10 CONECT H16 1 O3 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 N CONECT H21 1 C2 CONECT H22 1 C1 CONECT H23 1 C1 CONECT H24 1 C1 CONECT H25 1 C8 CONECT H26 1 C7 CONECT H27 1 C4 CONECT H28 1 C16 CONECT H29 1 C15 END HET 2BV 53 HETSYN 2BV CGP 54626 HETNAM 2BV (R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophe HETNAM 2 2BV nyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid FORMUL 2BV C18 H28 Cl2 N1 O3 P1 RESIDUE 2BW 34 CONECT O3 2 P H1 CONECT P 4 O3 O4 C6 C3 CONECT O4 1 P CONECT C6 4 P C7 H2 H3 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 N H6 H7 CONECT N 3 C8 H8 H9 CONECT C3 4 P O2 O1 H11 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 H12 H13 CONECT C5 4 C4 H14 H15 H16 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H17 H18 CONECT C1 4 C2 H19 H20 H21 CONECT H1 1 O3 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N CONECT H9 1 N CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C2 CONECT H18 1 C2 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C1 END HET 2BW 34 HETSYN 2BW CGP 35348 HETNAM 2BW (S)-(3-aminopropyl)(diethoxymethyl)phosphinic acid FORMUL 2BW C8 H20 N1 O4 P1 RESIDUE 2BX 27 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C6 O3 H4 CONECT C6 4 C3 N H5 H6 CONECT N 3 C6 C5 H7 CONECT C5 4 N C8 C7 C4 CONECT C8 4 C5 H9 H10 H11 CONECT C7 4 C5 H12 H13 H14 CONECT C4 4 C5 O3 H15 H16 CONECT O3 2 C3 C4 CONECT H1 1 O2 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 N CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C4 CONECT H16 1 C4 END HET 2BX 27 HETSYN 2BX SCH50911 HETNAM 2BX [(2S)-5,5-dimethylmorpholin-2-yl]acetic acid FORMUL 2BX C8 H15 N1 O3 RESIDUE 2BY 28 CONECT CL 1 C3 CONECT C3 3 CL C2 C4 CONECT C2 3 C3 C1 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 C7 CONECT C1 3 C2 C6 H4 CONECT C7 4 C6 C8 C9 H5 CONECT C8 4 C7 N H6 H7 CONECT N 3 C8 H8 H9 CONECT C9 4 C7 P H11 H12 CONECT P 4 C9 O1 O3 O2 CONECT O1 2 P H13 CONECT O3 1 P CONECT O2 2 P H14 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C1 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N CONECT H9 1 N CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 O1 CONECT H14 1 O2 END HET 2BY 28 HETSYN 2BY [(2R)-3-amino-2-(4-chlorophenyl)propyl]phosphonic acid HETNAM 2BY phaclofen FORMUL 2BY C9 H13 Cl1 N1 O3 P1 RESIDUE 2BZ 35 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C20 C24 CONECT C10 3 C9 C11 H10 CONECT C13 3 C1 C14 N15 CONECT C20 3 C7 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C7 C23 CL25 CONECT C1 3 C13 C2 N8 CONECT C2 3 N3 C1 N16 CONECT N8 2 C6 C1 CONECT C9 3 C4 C10 H9 CONECT C11 3 C10 C12 N17 CONECT C12 3 C5 C11 H12 CONECT C14 4 C13 H14 H14A H14B CONECT N15 2 C13 N16 CONECT N16 2 C2 N15 CONECT N17 3 C11 O18 O19 CONECT O18 1 N17 CONECT O19 1 N17 CONECT C23 3 C22 C24 H23 CONECT CL25 1 C24 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H23 1 C23 END HET 2BZ 35 HETNAM 2BZ 5-(2-chlorophenyl)-3-methyl-7-nitropyrazolo[3,4-b][1,4] HETNAM 2 2BZ benzodiazepine FORMUL 2BZ C17 H10 Cl1 N5 O2 RESIDUE 2C0 26 CONECT CL 1 C8 CONECT C8 3 CL C7 C9 CONECT C7 3 C8 C6 H1 CONECT C6 3 C7 C5 H2 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C5 H4 CONECT C5 3 C6 C10 C2 CONECT C2 4 C5 C1 C3 H5 CONECT C1 4 C2 N H6 H7 CONECT N 3 C1 H8 H9 CONECT C3 4 C2 C4 H11 H12 CONECT C4 3 C3 O2 O1 CONECT O2 2 C4 H13 CONECT O1 1 C4 CONECT H1 1 C7 CONECT H2 1 C6 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 N CONECT H9 1 N CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 O2 END HET 2C0 26 HETSYN 2C0 (3R)-4-amino-3-(4-chlorophenyl)butanoic acid HETNAM 2C0 baclofen FORMUL 2C0 C10 H12 Cl1 N1 O2 RESIDUE 2C1 49 CONECT N3 3 C5 S1 H1 CONECT C5 3 N3 N11 O20 CONECT C6 3 C15 N9 N11 CONECT C7 3 N12 N9 C16 CONECT C8 3 C13 C2 H2 CONECT C10 3 C13 S4 C23 CONECT N12 3 C7 C14 H3 CONECT C13 3 C8 C10 C25 CONECT C15 3 C6 C19 H4 CONECT C28 4 N22 H5 H6 H7 CONECT S1 4 N3 C2 O17 O18 CONECT C2 3 C8 S1 S4 CONECT S4 2 C10 C2 CONECT N9 2 C6 C7 CONECT N11 3 C5 C6 H8 CONECT C14 3 N12 O21 N22 CONECT C16 3 C7 C19 H9 CONECT O17 1 S1 CONECT O18 1 S1 CONECT C19 3 C15 C16 BR1 CONECT O20 1 C5 CONECT O21 1 C14 CONECT N22 3 C28 C14 H10 CONECT C23 4 C10 C27 H11 H12 CONECT BR1 1 C19 CONECT C25 4 C13 H13 H14 H15 CONECT O26 2 C27 C29 CONECT C27 4 C23 O26 H16 H17 CONECT C29 4 O26 H18 H19 H20 CONECT H1 1 N3 CONECT H2 1 C8 CONECT H3 1 N12 CONECT H4 1 C15 CONECT H5 1 C28 CONECT H6 1 C28 CONECT H7 1 C28 CONECT H8 1 N11 CONECT H9 1 C16 CONECT H10 1 N22 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C29 END HET 2C1 49 HETNAM 2C1 N-({4-bromo-6-[(methylcarbamoyl)amino]pyridin-2-yl}carb HETNAM 2 2C1 amoyl)-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonami HETNAM 3 2C1 de FORMUL 2C1 C16 H20 Br1 N5 O5 S2 RESIDUE 2C2 22 CONECT O10 2 C10 HO10 CONECT C10 3 O10 O11 C9 CONECT O11 1 C10 CONECT C9 4 C10 O8 O2 C8 CONECT O8 2 C9 HO8 CONECT O2 2 C9 C2 CONECT C2 3 O2 C1 C3 CONECT C1 3 C2 C7 C6 CONECT C7 3 C1 C8 H7 CONECT C8 3 C9 C7 H8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO10 1 O10 CONECT HO8 1 O8 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2C2 22 HETNAM 2C2 (2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID FORMUL 2C2 C10 H8 O4 RESIDUE 2C3 59 CONECT N3 2 C4 C2 CONECT C4 3 N3 N7 O5 CONECT C6 4 O5 H1 H2 H3 CONECT C8 3 N9 N7 C1 CONECT C10 3 O11 N9 C12 CONECT C13 3 C1 C12 H4 CONECT C17 3 C22 N16 C18 CONECT C20 3 C21 C19 H5 CONECT C21 3 C20 C22 H6 CONECT C22 3 C17 C21 CL2 CONECT C24 3 C19 O25 N26 CONECT C28 4 C27 C29 H7 H8 CONECT O11 1 C10 CONECT N9 3 C8 C10 H9 CONECT N7 2 C4 C8 CONECT O5 2 C4 C6 CONECT C2 3 N3 C1 H10 CONECT C1 3 C8 C13 C2 CONECT C12 3 C10 C13 C14 CONECT C14 3 C12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C17 C14 H11 CONECT C18 3 C17 C19 H12 CONECT CL2 1 C22 CONECT C19 3 C20 C24 C18 CONECT O25 1 C24 CONECT N26 3 C24 C27 H13 CONECT C27 4 C28 N26 C31 H14 CONECT C29 4 C28 N30 H15 H16 CONECT N30 3 C29 H17 H18 CONECT C31 3 C27 C32 C37 CONECT C32 3 C31 C33 H20 CONECT C33 3 C32 CL3 C35 CONECT CL3 1 C33 CONECT C35 3 C33 C36 H21 CONECT C36 3 C35 C37 H22 CONECT C37 3 C31 C36 H23 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C13 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 N9 CONECT H10 1 C2 CONECT H11 1 N16 CONECT H12 1 C18 CONECT H13 1 N26 CONECT H14 1 C27 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 N30 CONECT H18 1 N30 CONECT H20 1 C32 CONECT H21 1 C35 CONECT H22 1 C36 CONECT H23 1 C37 END HET 2C3 59 HETNAM 2C3 N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl} HETNAM 2 2C3 -2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3- HETNAM 3 2C3 d]pyrimidine-6-carboxamide FORMUL 2C3 C25 H22 Cl2 N6 O4 RESIDUE 2C4 40 CONECT N3 2 C4 C2 CONECT C4 3 N3 N7 O5 CONECT C6 4 O5 H1 H2 H3 CONECT C8 3 N9 N7 C1 CONECT C10 3 O11 N9 C12 CONECT C13 3 C1 C12 H4 CONECT C17 3 C22 N16 C18 CONECT C20 3 C21 C19 H5 CONECT C21 3 C20 C22 H6 CONECT C22 3 C17 C21 CL2 CONECT C24 3 C19 O25 O26 CONECT O11 1 C10 CONECT N9 3 C8 C10 H7 CONECT N7 2 C4 C8 CONECT O5 2 C4 C6 CONECT C2 3 N3 C1 H8 CONECT C1 3 C8 C13 C2 CONECT C12 3 C10 C13 C14 CONECT C14 3 C12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C17 C14 H9 CONECT C18 3 C17 C19 H10 CONECT CL2 1 C22 CONECT C19 3 C20 C24 C18 CONECT O25 1 C24 CONECT O26 2 C24 C27 CONECT C27 4 O26 H11 H12 H13 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C13 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 N9 CONECT H8 1 C2 CONECT H9 1 N16 CONECT H10 1 C18 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C27 END HET 2C4 40 HETNAM 2C4 methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[ HETNAM 2 2C4 2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate FORMUL 2C4 C17 H13 Cl1 N4 O5 RESIDUE 2C5 50 CONECT O2 2 C38 C1 CONECT C38 4 O2 C40 C12 HC38 CONECT C40 3 C38 C43 C47 CONECT C43 3 C40 C44 HC43 CONECT C44 3 C43 C45 HC44 CONECT C45 3 C44 C46 C65 CONECT C46 3 C45 C47 HC46 CONECT C47 3 C40 C46 HC47 CONECT C52 3 C53 C2 HC52 CONECT C53 3 C52 CL1 C7 CONECT CL1 1 C53 CONECT C65 2 C45 N1 CONECT C7 3 C53 C3 HC7 CONECT N1 1 C65 CONECT C2 3 C52 C4 HC2 CONECT C3 3 C7 C4 C13 CONECT C4 3 C2 C3 HC4 CONECT C1 4 O2 C11 HC11 HC12 CONECT N3 2 C10 C5 CONECT C10 3 N3 C12 HC10 CONECT C12 3 C38 C10 N4 CONECT N4 3 C12 C5 C15 CONECT C5 3 N3 N4 HC5 CONECT C15 4 N4 H151 H152 H153 CONECT N2 2 C11 C6 CONECT C11 3 C1 N2 C13 CONECT C13 3 C3 C11 C14 CONECT C14 3 C13 C17 HC14 CONECT C17 3 C14 C6 C9 CONECT C6 3 N2 C17 CL2 CONECT C9 2 C17 N5 CONECT N5 1 C9 CONECT CL2 1 C6 CONECT HC38 1 C38 CONECT HC43 1 C43 CONECT HC44 1 C44 CONECT HC46 1 C46 CONECT HC47 1 C47 CONECT HC52 1 C52 CONECT HC7 1 C7 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC10 1 C10 CONECT HC5 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HC14 1 C14 END HET 2C5 50 HETNAM 2C5 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-MET HETNAM 2 2C5 HYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE FORMUL 2C5 C25 H17 Cl2 N5 O1 RESIDUE 2C6 59 CONECT N1 3 C9 C8 H1 CONECT C9 3 N1 O1 C10 CONECT O1 1 C9 CONECT C10 3 C9 C11 C7 CONECT C11 3 C10 C15 H2 CONECT C15 3 C11 C16 H3 CONECT C16 3 C15 C17 H4 CONECT C17 3 C16 C7 H5 CONECT C7 3 C10 C17 N2 CONECT N2 2 C7 C8 CONECT C8 3 N1 N2 S1 CONECT S1 2 C8 C12 CONECT C18 3 N4 O2 C5 CONECT N4 2 C18 N5 CONECT N5 2 N4 C19 CONECT C19 3 N5 C20 O2 CONECT C20 3 C19 C21 C25 CONECT O2 2 C18 C19 CONECT C21 3 C20 C22 H6 CONECT C22 3 C21 C23 H7 CONECT C23 3 C22 C24 H8 CONECT C24 3 C23 C25 H9 CONECT C25 3 C20 C24 H10 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 N3 H13 CONECT C3 4 C2 C4 H14 H15 CONECT C4 4 C3 C5 H16 H17 CONECT C5 4 C18 C4 C6 H18 CONECT C6 4 C1 C5 H19 H20 CONECT C12 4 S1 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 3 C13 O3 N3 CONECT O3 1 C14 CONECT N3 3 C2 C14 H25 CONECT H1 1 N1 CONECT H2 1 C11 CONECT H3 1 C15 CONECT H4 1 C16 CONECT H5 1 C17 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 C23 CONECT H9 1 C24 CONECT H10 1 C25 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C2 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C5 CONECT H19 1 C6 CONECT H20 1 C6 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 N3 END HET 2C6 59 HETNAM 2C6 3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-[trans HETNAM 2 2C6 -4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamid HETNAM 3 2C6 e FORMUL 2C6 C25 H25 N5 O3 S1 RESIDUE 2C7 45 CONECT CAE 4 CAA CAF HAE HAEA CONECT CAA 4 CAE CAB HAA HAAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAG HAD HADA CONECT CAG 4 CAD CAF HAG HAGA CONECT CAF 4 CAE CAG CAH HAF CONECT CAH 4 CAF CAI HAH HAHA CONECT CAI 3 CAH CAJ SAP CONECT CAJ 3 CAI CAK HAJ CONECT SAP 4 CAI OAO OAW CAQ CONECT OAO 1 SAP CONECT OAW 1 SAP CONECT CAQ 3 SAP CAR CAK CONECT CAR 3 CAQ CAS HAR CONECT CAK 3 CAJ CAQ CAL CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAS HAM CONECT CAS 3 CAR CAM OAT CONECT OAT 2 CAS SAU CONECT SAU 4 OAT OAA OAN NAV CONECT OAA 1 SAU CONECT OAN 1 SAU CONECT NAV 3 SAU HNAV HNAA CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HNAV 1 NAV CONECT HNAA 1 NAV END HET 2C7 45 HETNAM 2C7 2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl HETNAM 2 2C7 sulfamate FORMUL 2C7 C16 H21 N1 O5 S2 RESIDUE 2C8 52 CONECT N1 3 C1 C8 H1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C7 3 C2 C6 N2 CONECT N2 2 C7 C8 CONECT C8 3 N1 N2 C9 CONECT C9 4 C8 C10 H6 H7 CONECT C10 4 C9 C11 H8 H9 CONECT C11 3 C10 O2 N3 CONECT O2 1 C11 CONECT N3 3 C11 C12 H10 CONECT C12 3 N3 C13 C15 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C17 H12 CONECT C15 3 C12 C16 H13 CONECT C16 3 C15 C17 H14 CONECT C18 3 C17 N4 O3 CONECT C17 3 C14 C16 C18 CONECT N4 2 C18 N5 CONECT N5 2 N4 C19 CONECT C19 3 N5 C20 O3 CONECT C20 3 C19 C21 C25 CONECT O3 2 C18 C19 CONECT C21 3 C20 C22 H15 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C23 C25 H18 CONECT C25 3 C20 C24 H19 CONECT H1 1 N1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 N3 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C25 END HET 2C8 52 HETNAM 2C8 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3 HETNAM 2 2C8 ,4-oxadiazol-2-yl)phenyl]propanamide FORMUL 2C8 C25 H19 N5 O3 RESIDUE 2C9 19 CONECT CAA 4 CAG H1 H2 H3 CONECT CAG 3 CAA CAE CAI CONECT CAE 3 CAG CAD H4 CONECT CAD 3 CAE CAF H5 CONECT CAF 3 CAD CAH H6 CONECT CAH 3 CAF NAB CAI CONECT NAB 3 CAH H7 H8 CONECT CAI 3 CAG CAH NAC CONECT NAC 3 CAI H9 H10 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAE CONECT H5 1 CAD CONECT H6 1 CAF CONECT H7 1 NAB CONECT H8 1 NAB CONECT H9 1 NAC CONECT H10 1 NAC END HET 2C9 19 HETNAM 2C9 3-methylbenzene-1,2-diamine FORMUL 2C9 C7 H10 N2 RESIDUE 2CA 67 CONECT S1 4 O1 O2 C23 N05 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O4 1 C8 CONECT O5 1 C14 CONECT O6 2 C15 C21 CONECT N2 3 C8 C01 HN2 CONECT N3 3 C9 C14 HN3 CONECT N4 2 C23 C27 CONECT C8 3 O4 N2 C9 CONECT C9 4 N3 C8 C10 HC9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 3 O5 N3 C15 CONECT C15 3 O6 C14 C16 CONECT C16 3 C15 C22 H16 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 O6 C20 C22 CONECT C22 3 C16 C17 C21 CONECT C23 3 S1 N4 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N4 C26 H27 CONECT C01 4 N2 C02 C07 H01 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 N05 H041 H042 CONECT N05 3 S1 C04 C06 CONECT C06 4 N05 C07 H061 H062 CONECT O08 1 C07 CONECT C07 3 C01 C06 O08 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H01 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H061 1 C06 CONECT H062 1 C06 END HET 2CA 67 HETNAM 2CA BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-( HETNAM 2 2CA PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE FORMUL 2CA C26 H30 N4 O6 S1 RESIDUE 2CB 57 CONECT CAN 4 CAL NAZ HAN1 HAN2 CONECT CAL 4 CAN NAY HAL1 HAL2 CONECT NAY 3 CAL CAC CAM CONECT CAC 4 NAY HAC1 HAC2 HAC3 CONECT CAM 4 NAY CAO HAM1 HAM2 CONECT CAO 4 CAM NAZ HAO1 HAO2 CONECT NAZ 3 CAN CAO CAK CONECT CAK 4 NAZ CAJ HAK1 HAK2 CONECT CAJ 4 CAK NAR HAJ1 HAJ2 CONECT NAR 3 CAJ CAU HAR CONECT CAU 3 NAR CAG NAP CONECT CAG 3 CAU CAH HAG CONECT CAH 3 CAG CAV HAH CONECT NAP 2 CAU CAI CONECT CAI 3 NAP CAV HAI CONECT CAV 3 CAH CAI SBB CONECT SBB 4 CAV OAE OAF NAS CONECT OAE 1 SBB CONECT OAF 1 SBB CONECT NAS 3 SBB CAX HAS CONECT CAX 3 NAS CAW CAT CONECT CAW 3 CAX CAB NBA CONECT CAB 4 CAW HAB1 HAB2 HAB3 CONECT NBA 3 CAW CAD NAQ CONECT CAD 4 NBA HAD1 HAD2 HAD3 CONECT NAQ 2 NBA CAT CONECT CAT 3 CAX NAQ CAA CONECT CAA 4 CAT HAA1 HAA2 HAA3 CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAR 1 NAR CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAS 1 NAS CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 2CB 57 HETNAM 2CB 6-{[2-(4-METHYLPIPERAZIN-1-YL)ETHYL]AMINO}-N-(1,3,5-TRI HETNAM 2 2CB METHYL-1H-PYRAZOL-4-YL)PYRIDINE-3-SULFONAMIDE FORMUL 2CB C18 H29 N7 O2 S1 RESIDUE 2CC 44 CONECT CL1 1 C16 CONECT C16 3 CL1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C17 C11 CONECT C17 3 C16 C12 N2 CONECT N2 3 C17 C18 HN2 CONECT C18 3 N2 C11 H18 CONECT C11 3 C12 C18 C10 CONECT C10 3 C11 C9 C7 CONECT C9 3 C10 C26 N1 CONECT C26 3 C9 O28 O27 CONECT O28 1 C26 CONECT O27 2 C26 HO27 CONECT N1 3 C9 C8 HN1 CONECT C8 3 N1 C29 C7 CONECT C29 3 C8 O32 O30 CONECT O32 2 C29 HO32 CONECT O30 1 C29 CONECT C7 3 C10 C8 C6 CONECT C6 3 C7 C19 C5 CONECT C19 3 C6 N3 H19 CONECT N3 3 C19 C20 HN3 CONECT C20 3 N3 C5 C1 CONECT C5 3 C6 C20 C4 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C20 C2 CL2 CONECT CL2 1 C1 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H18 1 C18 CONECT HO27 1 O27 CONECT HO32 1 O32 CONECT H19 1 C19 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT HN3 1 N3 END HET 2CC 44 HETSYN 2CC 11,11'-Dichlorochromopyrrolic Acid HETNAM 2CC 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarbox HETNAM 2 2CC ylic acid FORMUL 2CC C22 H13 Cl2 N3 O4 RESIDUE 2CD 60 CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAB 4 CAV HAB1 HAB2 HAB3 CONECT CAC 4 NBE HAC1 HAC2 HAC3 CONECT OAD 1 SBF CONECT OAE 1 SBF CONECT CLF 1 CAW CONECT CLG 1 CAX CONECT CAH 3 CAI C14 HAH CONECT CAI 3 CAH CAY HAI CONECT CAJ 3 CAW CAZ HAJ CONECT CAK 3 CAX CAZ HAK CONECT CAL 3 CAY CBA HAL CONECT CAN 4 CAP NAS HAN1 HAN2 CONECT CAM 4 CAO NAS HAM1 HAM2 CONECT CAP 4 CAN HAP1 HAP2 HAP3 CONECT CAO 4 CAM HAO1 HAO2 HAO3 CONECT NAR 2 CAU NBE CONECT NAS 3 CAN CAM C16 CONECT NAT 3 CBB SBF HAT CONECT CAU 3 CAA NAR CBB CONECT CAV 3 CAB CBB NBE CONECT CAW 3 CLF CAJ CBC CONECT CAX 3 CLG CAK CBC CONECT CAY 3 CAI CAL CAZ CONECT CAZ 3 CAJ CAK CAY CONECT CBA 3 CAL C14 C16 CONECT CBB 3 NAT CAU CAV CONECT CBC 3 CAW CAX SBF CONECT C14 3 CAH CBA H14 CONECT NBE 3 CAC NAR CAV CONECT C16 4 NAS CBA H161 H162 CONECT SBF 4 OAD OAE NAT CBC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT H14 1 C14 CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAP3 1 CAP CONECT H161 1 C16 CONECT H162 1 C16 CONECT HAT 1 NAT END HET 2CD 60 HETNAM 2CD 3,5-DICHLORO-3'-[(DIETHYLAMINO)METHYL]-N-(1,3,5-TRIMETH HETNAM 2 2CD YL-1H-PYRAZOL-4-YL)BIPHENYL-4-SULFONAMIDE FORMUL 2CD C23 H28 Cl2 N4 O2 S1 RESIDUE 2CE 68 CONECT C1 3 C2 C6 CL7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C1 CONECT S8 2 C4 C9 CONECT C9 4 S8 C10 H9C1 H9C2 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 C25 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C18 C22 H21 CONECT C22 3 N21 N23 N24 CONECT N23 2 C22 H23 CONECT N24 3 C22 H241 H242 CONECT C25 3 C13 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 H27 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H311 H312 CONECT C32 4 C31 O33 H321 H322 CONECT O33 2 C32 C34 CONECT C34 4 O33 C35 H341 H342 CONECT C35 3 C34 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 H371 H372 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 N21 CONECT H23 1 N23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 N37 CONECT H372 1 N37 END HET 2CE 68 HETNAM 2CE N-[2-(2-CARBAMOYLMETHOXY-ETHOXY)-ETHYL]-2-[2-(4-CHLORO- HETNAM 2 2CE PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PRO HETNAM 3 2CE PIONAMIDE FORMUL 2CE C24 H31 Cl1 N6 O5 S1 RESIDUE 2CF 52 CONECT F 1 C1 CONECT C1 3 F C2 C15 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 C5 H3 H3A CONECT C4 4 C2 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C14 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT PA 4 O1A O2A O3A OB4 CONECT PB 4 OB1 OB2 OB3 OB4 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 C7 H14 H14A H14B CONECT C15 4 C1 O1A H15 H15A CONECT O1A 2 PA C15 CONECT O2A 1 PA CONECT O3A 2 PA HO3A CONECT OB1 2 PB HOB1 CONECT OB2 1 PB CONECT OB3 2 PB HOB3 CONECT OB4 2 PA PB CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO3A 1 O3A CONECT HOB1 1 OB1 CONECT HOB3 1 OB3 END HET 2CF 52 HETNAM 2CF (2E,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1- HETNAM 2 2CF yl trihydrogen diphosphate FORMUL 2CF C15 H27 F1 O7 P2 RESIDUE 2CG 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 CG2 HG1 CONECT CD1 3 CG1 O11 O12 CONECT O11 1 CD1 CONECT O12 2 CD1 HO12 CONECT CG2 4 CB CG1 CD2 HG2 CONECT CD2 3 CG2 O21 O22 CONECT O21 2 CD2 HO21 CONECT O22 1 CD2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HOXT 1 OXT CONECT HB 1 CB CONECT HG1 1 CG1 CONECT HO12 1 O12 CONECT HG2 1 CG2 CONECT HO21 1 O21 END HET 2CG 23 HETSYN 2CG (2S,2'R,3'R)-2-(2',3'-dicarboxycyclopropyl)glycine, DCG HETSYN 2 2CG IV HETNAM 2CG (1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-di HETNAM 2 2CG carboxylic acid FORMUL 2CG C7 H9 N1 O6 RESIDUE 2CH 13 CONECT C1 3 C2 C6 O CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL8 CONECT O 2 C1 H CONECT CL8 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H 1 O END HET 2CH 13 HETNAM 2CH 2-CHLOROPHENOL FORMUL 2CH C6 H5 Cl1 O1 RESIDUE 2CJ 63 CONECT OAA 1 CAX CONECT OAB 1 CAY CONECT OAC 2 CAX H32 CONECT CAD 3 CAF CAG HAD CONECT CAE 3 CAH CAI HAE CONECT CAF 3 CAD CAJ HAF CONECT CAG 3 CAD CAK HAG CONECT CAH 3 CAE CAL HAH CONECT CAI 3 CAE CAM HAI CONECT CAJ 3 CAF CAZ HAJ CONECT CAK 3 CAG CAZ HAK CONECT CAL 3 CAH CBA HAL CONECT CAM 3 CAI CBA HAM CONECT CAN 4 CAO CAT HAN HANA CONECT CAO 4 CAN CAU HAO HAOA CONECT CAP 4 CAR NBC HAP HAPA CONECT CAQ 4 CAS NBC HAQ HAQA CONECT CAR 4 CAP NBD HAR HARA CONECT CAS 4 CAQ NBD HAS HASA CONECT CAT 4 CAN CBE HAT HATA CONECT CAU 4 CAO CBE HAU HAUA CONECT CAV 4 CAX CBE HAV HAVA CONECT CAW 4 CAY CBE HAW HAWA CONECT CAX 3 OAA OAC CAV CONECT CAY 3 OAB CAW NBC CONECT CAZ 3 CAJ CAK CBB CONECT CBA 3 CAL CAM CBB CONECT CBB 4 CAZ CBA NBD HBB CONECT NBC 3 CAP CAQ CAY CONECT NBD 3 CAR CAS CBB CONECT CBE 4 CAT CAU CAV CAW CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HBB 1 CBB CONECT H32 1 OAC END HET 2CJ 63 HETNAM 2CJ (1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyc HETNAM 2 2CJ lopentyl)acetic acid FORMUL 2CJ C26 H32 N2 O3 RESIDUE 2CK 21 CONECT CAE 4 CAF NAH H1 H2 CONECT CAF 4 CAE CAI H3 H4 CONECT CAI 3 CAF CAC CAJ CONECT CAC 3 CAI CAA H5 CONECT CAA 3 CAC CAB H6 CONECT CAB 3 CAA CAD H7 CONECT CAD 3 CAB CAJ H8 CONECT CAJ 3 CAI CAD CAG CONECT CAG 4 CAJ NAH H9 H10 CONECT NAH 3 CAE CAG H11 CONECT H1 1 CAE CONECT H2 1 CAE CONECT H3 1 CAF CONECT H4 1 CAF CONECT H5 1 CAC CONECT H6 1 CAA CONECT H7 1 CAB CONECT H8 1 CAD CONECT H9 1 CAG CONECT H10 1 CAG CONECT H11 1 NAH END HET 2CK 21 HETNAM 2CK 1,2,3,4-tetrahydroisoquinoline FORMUL 2CK C9 H11 N1 RESIDUE 2CL 18 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL2 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O1 O2 CONECT CL1 1 C2 CONECT CL2 1 C6 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO2 1 O2 END HET 2CL 18 HETNAM 2CL (2,6-DICHLOROPHENYL)ACETIC ACID FORMUL 2CL C8 H6 Cl2 O2 RESIDUE 2CM 17 CONECT C1 3 C2 C3 N4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 CL8 CONECT N4 3 C1 HN41 HN42 CONECT C5 3 C2 C9 HC5 CONECT C6 4 C2 HC61 HC62 HC63 CONECT C7 3 C3 C9 HC7 CONECT CL8 1 C3 CONECT C9 3 C5 C7 HC9 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC7 1 C7 CONECT HC9 1 C9 END HET 2CM 17 HETNAM 2CM 2-CHLORO-6-METHYL-ANILINE FORMUL 2CM C7 H8 Cl1 N1 RESIDUE 2CN 54 CONECT CAA 4 CAL HAA HAAA HAAB CONECT OAB 2 CAV H27 CONECT OAC 1 CAV CONECT BRAD 1 CAW CONECT CAE 3 CAF CAH HAE CONECT CAF 3 CAE CAX HAF CONECT CAG 3 CAI CAW HAG CONECT CAH 3 CAE CAY HAH CONECT CAI 3 CAG CAZ HAI CONECT CAJ 3 CAX CAY HAJ CONECT CAK 3 CAW CBA HAK CONECT CAL 4 CAA CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ OAT HAR HARA CONECT CAS 4 SAU CAX HAS HASA CONECT OAT 2 CAR CAY CONECT SAU 2 CAS CAZ CONECT CAV 3 OAB OAC CBA CONECT CAW 3 BRAD CAG CAK CONECT CAX 3 CAF CAJ CAS CONECT CAY 3 CAH CAJ OAT CONECT CAZ 3 CAI SAU CBA CONECT CBA 3 CAK CAV CAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT H27 1 OAB END HET 2CN 54 HETNAM 2CN 5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid FORMUL 2CN C22 H27 Br1 O3 S1 RESIDUE 2CO 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB OD CONECT OD 2 SG OE CONECT OE 2 OD HE CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE 1 OE CONECT HXT 1 OXT END HET 2CO 16 HETNAM 2CO S-HYDROPEROXYCYSTEINE FORMUL 2CO C3 H7 N1 O4 S1 RESIDUE 2CP 96 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61 H62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HB1 HB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT S 2 CP1 CS1 CONECT CS1 4 S CS2 HS11 HS12 CONECT CS2 4 CS1 CS3 CS4 HS2 CONECT CS3 4 CS2 HS31 HS32 HS33 CONECT CS4 3 CS2 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 HOS5 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HB1 1 CPB CONECT HB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HOP3 1 OP3 CONECT HN2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HN1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT HS11 1 CS1 CONECT HS12 1 CS1 CONECT HS2 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS33 1 CS3 CONECT HOS5 1 OS5 END HET 2CP 96 HETNAM 2CP 2-CARBOXYPROPYL-COENZYME A FORMUL 2CP C25 H42 N7 O18 P3 S1 RESIDUE 2CQ 19 CONECT NAB 3 CAH H1 H2 CONECT CAH 3 NAB CAE CAI CONECT CAE 3 CAH CAG H3 CONECT CAG 3 CAE CAA CAJ CONECT CAA 4 CAG H4 H5 H6 CONECT CAJ 3 CAG CL CAF CONECT CL 1 CAJ CONECT CAF 3 CAJ CAI H7 CONECT CAI 3 CAH CAF NAC CONECT NAC 3 CAI H8 H9 CONECT H1 1 NAB CONECT H2 1 NAB CONECT H3 1 CAE CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAF CONECT H8 1 NAC CONECT H9 1 NAC END HET 2CQ 19 HETNAM 2CQ 4-chloro-5-methylbenzene-1,2-diamine FORMUL 2CQ C7 H9 Cl1 N2 RESIDUE 2CR 78 CONECT C1 4 C2 C5 C6 H1 CONECT C2 4 C1 C3 C30 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C1 C4 H7 H8 CONECT C6 4 C1 C7 O29 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 3 C7 C9 H12 CONECT C9 3 C8 C10 H14 CONECT C10 3 C9 C11 H16 CONECT C11 3 C10 C12 C13 CONECT C12 2 C11 N35 CONECT C13 4 C11 C14 O33 H17 CONECT C14 4 C13 C15 C16 H18 CONECT C15 4 C14 H19 H20 H21 CONECT C16 4 C14 C17 H22 H23 CONECT C17 4 C16 C18 C19 H24 CONECT C18 4 C17 H25 H26 H27 CONECT C19 4 C17 C20 H28 H29 CONECT C20 4 C19 C21 C22 H30 CONECT C21 4 C20 H31 H32 H33 CONECT C22 4 C20 C23 H34 H35 CONECT C23 4 C22 C24 C25 H36 CONECT C24 4 C23 H37 H38 H39 CONECT C25 4 C23 C26 O34 H40 CONECT C26 4 C25 C27 H41 H42 CONECT C27 3 C26 O28 O29 CONECT O28 1 C27 CONECT O29 2 C6 C27 CONECT C30 3 C2 O31 O32 CONECT O31 2 C30 H43 CONECT O32 1 C30 CONECT O33 2 C13 H44 CONECT O34 2 C25 H45 CONECT N35 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H14 1 C9 CONECT H16 1 C10 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 C20 CONECT H31 1 C21 CONECT H32 1 C21 CONECT H33 1 C21 CONECT H34 1 C22 CONECT H35 1 C22 CONECT H36 1 C23 CONECT H37 1 C24 CONECT H38 1 C24 CONECT H39 1 C24 CONECT H40 1 C25 CONECT H41 1 C26 CONECT H42 1 C26 CONECT H43 1 O31 CONECT H44 1 O33 CONECT H45 1 O34 END HET 2CR 78 HETSYN 2CR Borrelidin HETNAM 2CR (1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,1 HETNAM 2 2CR 6-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctade HETNAM 3 2CR ca-4,6-dien-2-yl]cyclopentanecarboxylic acid FORMUL 2CR C28 H43 N1 O6 RESIDUE 2CS 76 CONECT C1 4 C2 H11 H12A H13A CONECT C2 4 C1 C3 C7 C6 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT C7 4 C2 C8 H71 H72 CONECT C8 3 C7 C36 N9 CONECT C10 4 C11 N9 H101 H102 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C13 C15 CL17 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C23 H20 CONECT C21 3 C22 C18 C36 CONECT C22 3 C21 C23 H22 CONECT C27 3 C28 C26 H27 CONECT C30 3 C31 C29 N35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C29 H34 CONECT C28 3 C27 C29 H28 CONECT C29 3 C30 C34 C28 CONECT N35 2 C30 C26 CONECT C26 3 C27 N35 C25 CONECT C25 4 C26 O24 H251 H252 CONECT O24 2 C25 C23 CONECT C23 3 C20 C22 O24 CONECT C18 3 C19 C21 N9 CONECT C36 3 C8 C21 S37 CONECT S37 2 C36 C38 CONECT C38 4 S37 C41 C39 C40 CONECT C41 4 C38 H411 H412 H413 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT C6 4 C2 H61 H62 H63 CONECT N9 3 C8 C10 C18 CONECT CL17 1 C16 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT HO5 1 O5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H28 1 C28 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 2CS 76 HETNAM 2CS 3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2- HETNAM 2 2CS YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID FORMUL 2CS C34 H35 Cl1 N2 O3 S1 RESIDUE 2CT 43 CONECT CAA 4 OAP HAA HAAA HAAB CONECT CAB 4 OAQ HAB HABA HABB CONECT OAC 1 CAS CONECT OAD 2 PAY HOAD CONECT OAE 2 PAY HOAE CONECT OAF 1 PAY CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAK HAH CONECT CAI 3 CAG CAW HAI CONECT CAJ 3 CAL CAT HAJ CONECT CAK 3 CAH CAX HAK CONECT CAL 3 CAJ CAV HAL CONECT CAM 3 CAT CAU HAM CONECT CAN 4 OAR CAS HAN HANA CONECT NAO 3 CAS CAU HNAO CONECT OAP 2 CAA CAT CONECT OAQ 2 CAB CAV CONECT OAR 2 CAN CAW CONECT CAS 3 OAC CAN NAO CONECT CAT 3 CAJ CAM OAP CONECT CAU 3 CAM NAO CAV CONECT CAV 3 CAL OAQ CAU CONECT CAW 3 CAI OAR CAX CONECT CAX 3 CAK CAW PAY CONECT PAY 4 OAD OAE OAF CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAO 1 NAO END HET 2CT 43 HETNAM 2CT (2-{2-[(2,5-dimethoxyphenyl)amino]-2-oxoethoxy}phenyl)p HETNAM 2 2CT hosphonic acid FORMUL 2CT C16 H18 N1 O7 P1 RESIDUE 2CU 53 CONECT C15 3 C16 C13 C17 CONECT C16 4 C15 H1 H2 H3 CONECT C18 3 C20 C17 N19 CONECT C20 3 C18 C24 S21 CONECT C24 3 C20 O25 N26 CONECT C22 3 C17 S21 N23 CONECT C10 4 C08 O11 H4 H5 CONECT C01 4 N02 H6 H7 H8 CONECT N02 3 C01 C03 C07 CONECT C03 4 N02 C04 H10 H11 CONECT C04 4 C03 N05 H12 H13 CONECT N05 3 C04 C06 C08 CONECT C06 4 N05 C07 H14 H15 CONECT C07 4 N02 C06 H16 H17 CONECT C08 3 C10 N05 O09 CONECT O09 1 C08 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 N23 CONECT C13 3 C15 C12 CL1 CONECT CL1 1 C13 CONECT C17 3 C15 C18 C22 CONECT N19 3 C18 H18 H19 CONECT S21 2 C20 C22 CONECT N23 2 C22 C12 CONECT O25 1 C24 CONECT N26 3 C24 C27 H20 CONECT C27 4 N26 C28 C29 H21 CONECT C28 4 C27 C29 H22 H23 CONECT C29 4 C27 C28 H24 H25 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C01 CONECT H7 1 C01 CONECT H8 1 C01 CONECT H10 1 C03 CONECT H11 1 C03 CONECT H12 1 C04 CONECT H13 1 C04 CONECT H14 1 C06 CONECT H15 1 C06 CONECT H16 1 C07 CONECT H17 1 C07 CONECT H18 1 N19 CONECT H19 1 N19 CONECT H20 1 N26 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C29 CONECT H25 1 C29 END HET 2CU 53 HETNAM 2CU 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylp HETNAM 2 2CU iperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carb HETNAM 3 2CU oxamide FORMUL 2CU C19 H24 Cl1 N5 O3 S1 RESIDUE 2CV 63 CONECT C9 4 C12 C1 H91C H92C CONECT C12 4 C9 C15 H121 H122 CONECT C15 4 C12 C18 H151 H152 CONECT C18 4 C15 C21 H181 H182 CONECT C21 4 C18 C24 H211 H212 CONECT C24 4 C21 C27 H241 H242 CONECT C27 4 C24 C30 H271 H272 CONECT C30 3 C27 N33 O34 CONECT N33 3 C30 C35 C36 CONECT O34 1 C30 CONECT C35 4 N33 C60 H351 H352 CONECT C36 4 N33 C37 H361 H362 CONECT C37 4 C36 C40 O47 H37 CONECT C40 4 C37 C41 O49 H40 CONECT C41 4 C40 C42 O51 H41 CONECT C42 4 C41 C43 O53 H42 CONECT C43 4 C42 O44 H431 H432 CONECT O44 2 C43 H44 CONECT O47 2 C37 H47 CONECT O49 2 C40 H49 CONECT O51 2 C41 H51 CONECT O53 2 C42 H53 CONECT C60 4 C35 O63 H601 H602 CONECT O63 2 C60 H63 CONECT C1 4 C9 C0 H11C H12C CONECT C0 4 C1 H01C H02C H03C CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H47 1 O47 CONECT H41 1 C41 CONECT H49 1 O49 CONECT H42 1 C42 CONECT H51 1 O51 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H53 1 O53 CONECT H44 1 O44 CONECT H63 1 O63 CONECT H01C 1 C0 CONECT H02C 1 C0 CONECT H03C 1 C0 END HET 2CV 63 HETNAM 2CV HEGA-10 FORMUL 2CV C18 H37 N1 O7 RESIDUE 2CW 48 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 2 C02 O04 CONECT O04 1 N03 CONECT C05 4 C02 N06 C26 C29 CONECT N06 3 C05 C07 H3 CONECT C07 3 N06 C08 O25 CONECT C08 3 C07 C09 C24 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 C23 CONECT C12 2 C11 C13 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 2 C14 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H6 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 N22 CONECT C20 3 C19 C21 H8 CONECT C21 3 C16 C20 H9 CONECT N22 3 C19 H10 H11 CONECT C23 3 C11 C24 H12 CONECT C24 3 C08 C23 H13 CONECT O25 1 C07 CONECT C26 4 C05 O27 C28 H14 CONECT O27 2 C26 H15 CONECT C28 4 C26 H16 H17 H18 CONECT C29 4 C05 H19 H20 H21 CONECT H3 1 N06 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 N22 CONECT H11 1 N22 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C26 CONECT H15 1 O27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C29 END HET 2CW 48 HETNAM 2CW 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hy HETNAM 2 2CW droxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide FORMUL 2CW C22 H19 N3 O4 RESIDUE 2CX 50 CONECT C10 3 C09 C11 H1 CONECT C13 3 C12 C14 H2 CONECT C15 3 C20 C14 C16 CONECT C17 3 C16 C18 H3 CONECT C20 3 C15 C19 H4 CONECT C21 4 C22 N03 H5 H6 CONECT C22 3 C21 C23 O26 CONECT C24 3 C23 C25 H7 CONECT O01 1 S02 CONECT S02 4 O01 N03 C27 O28 CONECT N03 3 C21 S02 C04 CONECT C04 4 N03 C05 H8 H9 CONECT C05 4 C04 O06 C07 H10 CONECT O06 2 C05 H11 CONECT C07 4 C05 N08 H12 H13 CONECT N08 3 C07 C09 C16 CONECT C09 3 C10 N08 C14 CONECT C11 3 C10 C12 H14 CONECT C12 3 C13 C11 H15 CONECT C14 3 C13 C15 C09 CONECT C16 3 C15 C17 N08 CONECT C18 3 C17 C19 H16 CONECT C19 3 C20 C18 H17 CONECT C23 3 C22 C24 H18 CONECT C25 3 C24 O26 H19 CONECT O26 2 C22 C25 CONECT C27 4 S02 H20 H21 H22 CONECT O28 1 S02 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C17 CONECT H4 1 C20 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C24 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C05 CONECT H11 1 O06 CONECT H12 1 C07 CONECT H13 1 C07 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C23 CONECT H19 1 C25 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C27 END HET 2CX 50 HETNAM 2CX N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan- HETNAM 2 2CX 2-ylmethyl)methanesulfonamide FORMUL 2CX C21 H22 N2 O4 S1 RESIDUE 2CY 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N12 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 C10 CONECT C7 3 C5 C8 O13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C6 C9 H10 CONECT N11 3 C2 HN11 HN1A CONECT N12 3 C4 HN12 HN1B CONECT O13 2 C7 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 O17 H16 H16A CONECT O17 2 C16 C18 CONECT C18 3 O17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 F24 CONECT C23 3 C18 C22 H23 CONECT F24 1 C22 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 END HET 2CY 41 HETNAM 2CY 5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine FORMUL 2CY C17 H17 F1 N4 O2 RESIDUE 2CZ 30 CONECT N1 3 C2 C7 H02 CONECT C2 4 N1 C3 H14 H03 CONECT N2 3 C3 C8 H04 CONECT C3 4 C2 N2 C4 H05 CONECT C4 4 C3 O4 C5 H06 CONECT O4 2 C4 H07 CONECT C5 4 C4 O5 C6 H08 CONECT O5 2 C5 H09 CONECT C6 4 C5 O6 C7 H10 CONECT O6 2 C6 H11 CONECT C7 4 N1 C6 H15 H12 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 H16 H13 H01 CONECT H02 1 N1 CONECT H14 1 C2 CONECT H03 1 C2 CONECT H04 1 N2 CONECT H05 1 C3 CONECT H06 1 C4 CONECT H07 1 O4 CONECT H08 1 C5 CONECT H09 1 O5 CONECT H10 1 C6 CONECT H11 1 O6 CONECT H15 1 C7 CONECT H12 1 C7 CONECT H16 1 C9 CONECT H13 1 C9 CONECT H01 1 C9 END HET 2CZ 30 HETNAM 2CZ N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide FORMUL 2CZ C8 H16 N2 O4 RESIDUE 2D0 16 CONECT C1 3 C2 C3 N7 CONECT C2 3 C1 C4 S9 CONECT C3 3 C1 C5 CL1 CONECT C4 3 C2 C6 H1 CONECT C5 3 C3 C6 H2 CONECT C6 3 C4 C5 H3 CONECT N7 2 C1 C8 CONECT C8 3 N7 S9 N10 CONECT S9 2 C2 C8 CONECT N10 3 C8 H4 H5 CONECT CL1 1 C3 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 N10 CONECT H5 1 N10 END HET 2D0 16 HETNAM 2D0 4-chloro-1,3-benzothiazol-2-amine FORMUL 2D0 C7 H5 Cl1 N2 S1 RESIDUE 2D1 41 CONECT O2 1 S1 CONECT S1 4 O2 O1 N1 C6 CONECT O1 1 S1 CONECT N1 3 S1 C5 H1 CONECT C5 4 N1 C4 H2 H3 CONECT C4 4 C5 C2 H4 H5 CONECT C2 4 C4 C3 C1 H6 CONECT C3 4 C2 H7 H8 H9 CONECT C1 4 C2 H10 H11 H12 CONECT C6 3 S1 C11 C7 CONECT C11 3 C6 C10 H13 CONECT C10 3 C11 C9 H14 CONECT C9 3 C10 C8 C12 CONECT C8 3 C9 C7 H15 CONECT C7 3 C6 C8 H16 CONECT C12 3 C9 N2 C13 CONECT N2 2 C12 C14 CONECT C14 3 N2 C15 S2 CONECT C15 4 C14 H17 H18 H19 CONECT S2 2 C14 C13 CONECT C13 3 C12 S2 H20 CONECT H1 1 N1 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C11 CONECT H14 1 C10 CONECT H15 1 C8 CONECT H16 1 C7 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C13 END HET 2D1 41 HETNAM 2D1 N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenes HETNAM 2 2D1 ulfonamide FORMUL 2D1 C15 H20 N2 O2 S2 RESIDUE 2D2 25 CONECT C1 3 C2 C3 O4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 H1 CONECT O4 2 C1 C8 CONECT C5 3 C2 C9 H2 CONECT C6 3 C2 C10 H3 CONECT C7 3 C3 C8 C11 CONECT C8 3 O4 C7 C12 CONECT C9 3 C5 C13 H4 CONECT C10 3 C6 C13 H5 CONECT C11 3 C7 O14 O15 CONECT C12 4 C8 H6 H7 H8 CONECT C13 3 C9 C10 H9 CONECT O14 1 C11 CONECT O15 2 C11 H10 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 O15 END HET 2D2 25 HETNAM 2D2 2-methyl-5-phenylfuran-3-carboxylic acid FORMUL 2D2 C12 H10 O3 RESIDUE 2D3 24 CONECT CAA 4 OAI HAA1 HAA2 HAA3 CONECT OAI 2 CAA CAK CONECT CAK 3 OAI OAC CAO CONECT OAC 1 CAK CONECT CAO 3 CAK CAL CAN CONECT CAL 3 CAO CAB NAG CONECT CAB 4 CAL HAB1 HAB2 HAB3 CONECT NAG 3 CAL NAH HAG CONECT NAH 2 NAG CAN CONECT CAN 3 CAO NAH CAM CONECT CAM 3 CAN CAE OAJ CONECT CAE 3 CAM CAD HAE CONECT CAD 3 CAE NAF HAD CONECT NAF 2 CAD OAJ CONECT OAJ 2 CAM NAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAG 1 NAG CONECT HAE 1 CAE CONECT HAD 1 CAD END HET 2D3 24 HETNAM 2D3 METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLA HETNAM 2 2D3 TE FORMUL 2D3 C9 H9 N3 O3 RESIDUE 2D4 42 CONECT C8 3 C11 C1 H8 CONECT C11 3 C8 C10 H11 CONECT C10 3 C11 S2 H10 CONECT S2 2 C10 C1 CONECT C1 3 C8 S2 S1 CONECT S1 4 C1 O2 O1 N CONECT O2 1 S1 CONECT O1 1 S1 CONECT N 3 S1 C9 H CONECT C9 3 N C6 C16 CONECT C6 3 C9 C2 H6 CONECT C16 3 C9 C15 H16 CONECT C15 3 C16 C5 H15 CONECT C5 3 C15 O3 C2 CONECT O3 2 C5 H3 CONECT C2 3 C6 C5 C3 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C17 C12 CONECT C17 3 C4 C19 H17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C18 H20 CONECT C18 3 C20 C12 H18 CONECT C12 3 C4 C18 C14 CONECT C14 3 C12 C13 H14 CONECT C13 3 C14 C7 H13 CONECT C7 3 C3 C13 O4 CONECT O4 2 C7 H4 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H 1 N CONECT H6 1 C6 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H3 1 O3 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H4 1 O4 END HET 2D4 42 HETNAM 2D4 N-[4-HYDROXY-3-(2-HYDROXYNAPHTHALEN-1-YL)PHENYL]THIOPHE HETNAM 2 2D4 NE-2-SULFONAMIDE FORMUL 2D4 C20 H15 N1 O4 S2 RESIDUE 2D5 64 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 N03 C07 CONECT N03 2 C02 C04 CONECT C04 3 N03 N05 H041 CONECT N05 2 C04 C06 CONECT C06 3 N05 C07 N10 CONECT C07 3 C02 C06 N08 CONECT N08 2 C07 C09 CONECT C09 3 N08 N10 H091 CONECT N10 3 C06 C09 C11 CONECT C11 4 N10 O12 C16 H111 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 C18 H131 CONECT C14 4 C13 O15 C16 H141 CONECT O15 2 C14 H151 CONECT C16 4 C11 C14 O17 H161 CONECT O17 2 C16 H171 CONECT C18 4 C13 S19 H181 H182 CONECT S19 2 C18 C20 CONECT C20 4 S19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 H231 CONECT C24 3 N23 C25 O35 CONECT C25 4 C24 N26 C34 H251 CONECT N26 3 C25 C27 H261 CONECT C27 4 N26 C28 H271 H272 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H291 CONECT C30 3 C29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C28 C32 C34 CONECT C34 4 C25 C33 H341 H342 CONECT O35 1 C24 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H041 1 C04 CONECT H091 1 C09 CONECT H111 1 C11 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 O15 CONECT H161 1 C16 CONECT H171 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 N23 CONECT H251 1 C25 CONECT H261 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 END HET 2D5 64 HETNAM 2D5 5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbon HETNAM 2 2D5 yl]amino}propyl)-5'-thioadenosine FORMUL 2D5 C23 H29 N7 O4 S1 RESIDUE 2D6 56 CONECT N4 3 C8 C21 H1 CONECT C8 3 N4 O2 C9 CONECT O2 1 C8 CONECT C9 4 C8 C10 H2 H3 CONECT C10 4 C9 S1 H4 H5 CONECT S1 2 C10 C11 CONECT C11 3 S1 N2 N3 CONECT N2 3 C11 C12 H6 CONECT C12 3 N2 O3 C14 CONECT O3 1 C12 CONECT N3 2 C11 C13 CONECT C13 3 N3 C14 C18 CONECT C14 3 C12 C13 C15 CONECT C15 3 C14 C16 H7 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C13 C17 H10 CONECT C19 4 C20 C24 H11 H12 CONECT C20 4 C19 C21 H13 H14 CONECT C21 4 N4 C20 C22 H15 CONECT C22 4 C21 C23 H16 H17 CONECT C23 4 C22 C24 H18 H19 CONECT C24 4 C19 C23 O1 H20 CONECT O1 2 C24 C1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H22 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H23 CONECT C6 3 C1 C5 H24 CONECT C7 2 C4 N1 CONECT N1 1 C7 CONECT H1 1 N4 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 N2 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C2 CONECT H22 1 C3 CONECT H23 1 C5 CONECT H24 1 C6 END HET 2D6 56 HETNAM 2D6 N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-di HETNAM 2 2D6 hydroquinazolin-2-yl)sulfanyl]propanamide FORMUL 2D6 C24 H24 N4 O3 S1 RESIDUE 2D7 40 CONECT O6 1 C17 CONECT C17 3 O6 C18 C14 CONECT C18 4 C17 H181 H182 H183 CONECT C14 3 C17 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 N3 CONECT N3 3 C11 C10 H3 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 3 C10 C9 C7 CONECT C9 3 C8 N1 H9 CONECT N1 2 C9 N2 CONECT N2 3 N1 C7 H2 CONECT C7 3 C8 N2 C5 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HA CONECT C3 3 C2 C4 HB CONECT C4 3 C5 C3 O4 CONECT O4 2 C4 H4 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H3 1 N3 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H6 1 C6 CONECT HA 1 O2 CONECT HB 1 C3 CONECT H4 1 O4 END HET 2D7 40 HETNAM 2D7 N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H- HETNAM 2 2D7 PYRAZOLE-4-CARBOXAMIDE FORMUL 2D7 C18 H14 Cl1 N3 O4 RESIDUE 2D8 26 CONECT C4 4 C5 P H1 H2 CONECT C5 4 C4 C6 C7 H3 CONECT C6 3 C5 O61 O62 CONECT C7 4 C5 H4 H5 H6 CONECT N1 3 C2 H7 H8 CONECT P 4 C4 C2 O31 O32 CONECT C1 4 C2 H10 H11 H12 CONECT C2 4 N1 P C1 H13 CONECT O31 1 P CONECT O32 2 P H14 CONECT O61 2 C6 H15 CONECT O62 1 C6 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 N1 CONECT H8 1 N1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C2 CONECT H14 1 O32 CONECT H15 1 O61 END HET 2D8 26 HETNAM 2D8 (2R)-3-[(R)-[(1S)-1-aminoethyl](hydroxy)phosphoryl]-2-m HETNAM 2 2D8 ethylpropanoic acid FORMUL 2D8 C6 H14 N1 O4 P1 RESIDUE 2D9 54 CONECT C31 4 S28 H311 H312 H313 CONECT S28 4 C31 O29 O30 C25 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C25 3 S28 C26 C24 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C19 H27 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C19 H23 CONECT C19 3 C27 C23 C18 CONECT C18 4 C19 N15 H181 H182 CONECT N15 3 C18 C16 C14 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 N12 H171 H172 CONECT C14 4 N15 C13 H141 H142 CONECT C13 4 C14 N12 H131 H132 CONECT N12 3 C17 C13 C3 CONECT C3 3 N12 C2 C4 CONECT C2 3 C3 N1 H2 CONECT N1 2 C2 N5 CONECT N5 3 N1 C4 H5 CONECT C4 3 C3 N5 C6 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 CL20 C9 CONECT CL20 1 C8 CONECT C9 3 C8 O21 C10 CONECT O21 2 C9 H21 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 O22 CONECT O22 2 C11 H22 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H2 1 C2 CONECT H5 1 N5 CONECT H7 1 C7 CONECT H21 1 O21 CONECT H10 1 C10 CONECT H22 1 O22 END HET 2D9 54 HETNAM 2D9 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1- HETNAM 2 2D9 YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL FORMUL 2D9 C21 H23 Cl1 N4 O4 S1 RESIDUE 2DA 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 2DA 35 HETNAM 2DA 2',3'-DIDEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL 2DA C10 H14 N5 O5 P1 RESIDUE 2DB 20 CONECT B 4 O6 O4 O5 O1 CONECT O6 2 B HO6 CONECT O4 2 B HO4 CONECT O5 2 B HO5 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 B C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET 2DB 20 HETNAM 2DB (S)-(2,3-DIHYDROXYPROPOXY)TRIHYDROXYBORATE FORMUL 2DB C3 H10 B1 O6 1- RESIDUE 2DC 76 CONECT C1 4 C2 C10 H1 H1A CONECT O1 2 C3 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C20 HO2 CONECT C3 4 O1 C2 C4 H3 CONECT O3 2 C22 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT C20 4 O2 C17 C21 C22 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 O3 C20 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 2DC 76 HETNAM 2DC (3alpha,8alpha,22R)-cholest-5-ene-3,20,22-triol FORMUL 2DC C27 H46 O3 RESIDUE 2DD 43 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 H4 CONECT O2 2 C2 H2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 N2 C8 CONECT N2 3 C7 N1 HA CONECT N1 2 N2 C9 CONECT C9 3 N1 C8 H9 CONECT C8 3 C7 C9 C10 CONECT C10 3 C8 O5 N3 CONECT O5 1 C10 CONECT N3 3 C10 C17 HB CONECT C17 4 N3 C11 H171 H172 CONECT C11 3 C17 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 S1 CONECT S1 4 C14 O6 O7 N4 CONECT O6 1 S1 CONECT O7 1 S1 CONECT N4 3 S1 H4N1 H4N2 CONECT H3 1 C3 CONECT H4 1 O4 CONECT H2 1 O2 CONECT H6 1 C6 CONECT HA 1 N2 CONECT H9 1 C9 CONECT HB 1 N3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H4N1 1 N4 CONECT H4N2 1 N4 END HET 2DD 43 HETSYN 2DD N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPH HETSYN 2 2DD ENYL)-1H-PYRAZOLE-4-CARBOXAMIDE HETNAM 2DD 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXY HETNAM 2 2DD LIC ACID 4-SULFAMOYL-BENZYLAMIDE FORMUL 2DD C17 H15 Cl1 N4 O5 S1 RESIDUE 2DE 49 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C5 H3 CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 C11 H9 H9A CONECT PA 4 O1 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C9 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT O1A 1 PA CONECT O1B 1 PB CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO3B 1 O3B END HET 2DE 49 HETNAM 2DE (2E,6E)-7,11-dimethyldodeca-2,6,10-trien-1-yl trihydrog HETNAM 2 2DE en diphosphate FORMUL 2DE C14 H26 O7 P2 RESIDUE 2DF 27 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 H1 CONECT C2 3 N1 O2 H2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT O3' 2 C3' H3T CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3T 1 O3' END HET 2DF 27 HETNAM 2DF N-(2-DEOXY-BETA-D-ERYTHO-PENTOFURANOSYL-5-PHOSPHATE) FO HETNAM 2 2DF RMAMIDE FORMUL 2DF C6 H12 N1 O7 P1 RESIDUE 2DG 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 2DG 23 HETNAM 2DG 2-DEOXY-BETA-D-GALACTOSE FORMUL 2DG C6 H12 O5 RESIDUE 2DH 46 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N H2 H3 CONECT N 3 CA CBB CAZ CONECT CBB 3 N CAO CBA CONECT CAO 3 CBB CAN H4 CONECT CAN 3 CAO CAW H5 CONECT CAW 3 CAN OAT CAP CONECT OAT 2 CAW CAA CONECT CAA 4 OAT H6 H7 H8 CONECT CAP 3 CAW CBA H9 CONECT CBA 3 CBB CAP CAQ CONECT CAQ 3 CBA CAZ H10 CONECT CAZ 3 N CAQ CAV CONECT CAV 3 CAZ OAC NAS CONECT OAC 1 CAV CONECT NAS 3 CAV SBE H11 CONECT SBE 4 NAS OAD OAE CAY CONECT OAD 1 SBE CONECT OAE 1 SBE CONECT CAY 3 SBE CAL CAM CONECT CAL 3 CAY CAJ H12 CONECT CAJ 3 CAL CAX H13 CONECT CAX 3 CAJ CBD CAK CONECT CBD 4 CAX FAH FAI FAG CONECT FAH 1 CBD CONECT FAI 1 CBD CONECT FAG 1 CBD CONECT CAK 3 CAX CAM H14 CONECT CAM 3 CAY CAK H15 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAP CONECT H10 1 CAQ CONECT H11 1 NAS CONECT H12 1 CAL CONECT H13 1 CAJ CONECT H14 1 CAK CONECT H15 1 CAM END HET 2DH 46 HETNAM 2DH [5-methoxy-2-({[4-(trifluoromethyl)phenyl]sulfonyl}carb HETNAM 2 2DH amoyl)-1H-indol-1-yl]acetic acid FORMUL 2DH C19 H15 F3 N2 O6 S1 RESIDUE 2DI 29 CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET 2DI 29 HETSYN 2DI 2',3'-DIDEOXYINOSINE; Didanosine HETNAM 2DI 9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-D HETNAM 2 2DI IHYDRO-6H-PURIN-6-ONE FORMUL 2DI C10 H12 N4 O3 RESIDUE 2DJ 55 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N H2 H3 CONECT N 3 CA CBB CAZ CONECT CBB 3 N CAO CBA CONECT CAO 3 CBB CAN H4 CONECT CAN 3 CAO CAW H5 CONECT CAW 3 CAN OAT CAP CONECT OAT 2 CAW CAA CONECT CAA 4 OAT H6 H7 H8 CONECT CAP 3 CAW CBA H9 CONECT CBA 3 CBB CAP CAQ CONECT CAQ 3 CBA CAZ H10 CONECT CAZ 3 N CAQ CAV CONECT CAV 3 CAZ OAF NAS CONECT OAF 1 CAV CONECT NAS 3 CAV SBE H11 CONECT SBE 4 NAS OAG OAH CAY CONECT OAG 1 SBE CONECT OAH 1 SBE CONECT CAY 3 SBE CAL CAM CONECT CAL 3 CAY CAJ H12 CONECT CAJ 3 CAL CAX H13 CONECT CAX 3 CAJ CBD CAK CONECT CBD 4 CAX CAC CAD CAB CONECT CAC 4 CBD H14 H15 H16 CONECT CAD 4 CBD H17 H18 H19 CONECT CAB 4 CBD H20 H21 H22 CONECT CAK 3 CAX CAM H23 CONECT CAM 3 CAY CAK H24 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAP CONECT H10 1 CAQ CONECT H11 1 NAS CONECT H12 1 CAL CONECT H13 1 CAJ CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAC CONECT H17 1 CAD CONECT H18 1 CAD CONECT H19 1 CAD CONECT H20 1 CAB CONECT H21 1 CAB CONECT H22 1 CAB CONECT H23 1 CAK CONECT H24 1 CAM END HET 2DJ 55 HETNAM 2DJ (2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy- HETNAM 2 2DJ 1H-indol-1-yl)acetic acid FORMUL 2DJ C22 H24 N2 O6 S1 RESIDUE 2DK 46 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N H2 H3 CONECT N 3 CA CAX CAV CONECT CAX 3 N CAH CAW CONECT CAH 3 CAX CAG H4 CONECT CAG 3 CAH CAU H5 CONECT CAU 3 CAG OAQ CAI CONECT OAQ 2 CAU CAA CONECT CAA 4 OAQ H6 H7 H8 CONECT CAI 3 CAU CAW H9 CONECT CAW 3 CAX CAI CAJ CONECT CAJ 3 CAW CAV H10 CONECT CAV 3 N CAJ CAT CONECT CAT 3 CAV OAC NAP CONECT OAC 1 CAT CONECT NAP 3 CAT SBA H11 CONECT SBA 4 NAP OAD OAE NAY CONECT OAD 1 SBA CONECT OAE 1 SBA CONECT NAY 3 SBA CAM CAN CONECT CAM 4 NAY CAK H12 H13 CONECT CAK 4 CAM OAR H14 H15 CONECT OAR 2 CAK CAL CONECT CAL 4 OAR CAN H16 H17 CONECT CAN 4 NAY CAL H18 H19 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAH CONECT H5 1 CAG CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 NAP CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAK CONECT H15 1 CAK CONECT H16 1 CAL CONECT H17 1 CAL CONECT H18 1 CAN CONECT H19 1 CAN END HET 2DK 46 HETNAM 2DK {5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-ind HETNAM 2 2DK ol-1-yl}acetic acid FORMUL 2DK C16 H19 N3 O7 S1 RESIDUE 2DL 33 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 H7 CONECT C9 4 C10 H91C H92C H93C CONECT C10 4 C9 N3 H101 H102 CONECT C12 4 C13 N3 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C4 O15 N3 CONECT O15 1 C14 CONECT O16 2 C2 C15 CONECT N3 3 C10 C12 C14 CONECT C15 4 O16 H151 H152 H153 CONECT H6 1 C6 CONECT H7 1 O7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 2DL 33 HETNAM 2DL 2-METHYL-4-DIETHYLAMIDE-PHENOL FORMUL 2DL C12 H17 N1 O3 RESIDUE 2DM 46 CONECT P 4 OP1 OP2 O1' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O1' 2 P C1' CONECT O3' 2 C2' HO3' CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT C2' 4 O3' C1' C3' H2' CONECT C3' 4 C2' O4' H3'1 H3'2 CONECT O4' 2 C3' C4' CONECT C4' 4 O4' C1 H4'1 H4'2 CONECT C1 3 C4' C2 C11 CONECT C2 3 C1 C3 H2 CONECT C11 3 C1 C15 C10 CONECT C15 3 C11 C12 C16 CONECT C3 3 C2 C12 H3 CONECT C12 3 C15 C3 C4 CONECT C16 3 C15 C14 C13 CONECT C5 3 C4 C13 H5 CONECT C4 3 C12 C5 H4 CONECT C10 3 C11 C9 H10 CONECT C14 3 C16 C9 C8 CONECT C9 3 C10 C14 H9 CONECT C8 3 C14 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C13 H6 CONECT C13 3 C16 C5 C6 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HOP3 1 OP3 END HET 2DM 46 HETNAM 2DM 2-HYDROXY-3-(PYREN-1-YLMETHOXY)PROPYL DIHYDROGEN PHOSPH HETNAM 2 2DM ATE FORMUL 2DM C20 H19 O6 P1 RESIDUE 2DN 45 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N H2 H3 CONECT N 3 CA CBB CAY CONECT CBB 3 N CAJ CBA CONECT CAJ 3 CBB CAI H4 CONECT CAI 3 CAJ CAW H5 CONECT CAW 3 CAI OAR CAK CONECT OAR 2 CAW CAA CONECT CAA 4 OAR H6 H7 H8 CONECT CAK 3 CAW CBA H9 CONECT CBA 3 CBB CAK CAL CONECT CAL 3 CBA CAY H10 CONECT CAY 3 N CAL CAV CONECT CAV 3 CAY OAE NAQ CONECT OAE 1 CAV CONECT NAQ 3 CAV SBD H11 CONECT SBD 4 NAQ OAF OAG CAZ CONECT OAF 1 SBD CONECT OAG 1 SBD CONECT CAZ 3 SBD SAS NAO CONECT SAS 2 CAZ CAX CONECT NAO 2 CAZ NAN CONECT NAN 2 NAO CAX CONECT CAX 3 SAS NAN NAP CONECT NAP 3 CAX CAT H12 CONECT CAT 3 NAP OAC CAB CONECT OAC 1 CAT CONECT CAB 4 CAT H13 H14 H15 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAJ CONECT H5 1 CAI CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAK CONECT H10 1 CAL CONECT H11 1 NAQ CONECT H12 1 NAP CONECT H13 1 CAB CONECT H14 1 CAB CONECT H15 1 CAB END HET 2DN 45 HETNAM 2DN [2-({[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl}ca HETNAM 2 2DN rbamoyl)-5-methoxy-1H-indol-1-yl]acetic acid FORMUL 2DN C16 H15 N5 O7 S2 RESIDUE 2DO 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HCA CONECT C 4 CA O OXT HC CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT O 2 C HO CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HC 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO 1 O CONECT HXT 1 OXT END HET 2DO 24 HETNAM 2DO (2S)-2-AMINOHEXANE-1,1-DIOL FORMUL 2DO C6 H15 N1 O2 RESIDUE 2DP 158 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O6 H41 H42 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 O8 H61 H62 CONECT C11 4 C12 O1 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT C41 4 C42 O2 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H541 H542 H543 CONECT C55 4 C53 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H591 H592 H593 CONECT C60 4 C58 H601 H602 H603 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 P1 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 C4 P1 CONECT O7 2 C5 HO7 CONECT O8 2 C6 P2 CONECT O9 1 P2 CONECT O10 2 P2 HOA CONECT O11 2 P2 CM CONECT P1 4 O3 O4 O5 O6 CONECT P2 4 O8 O9 O10 O11 CONECT CM 4 O11 HM1 HM2 HM3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H53 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H58 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HOA 1 O10 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET 2DP 158 HETNAM 2DP 3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHOSPHONYL]-[1,2-DI[2, HETNAM 2 2DP 6,10,14-TETRAMETHYL-HEXADECAN-16-YL]GLYCEROL FORMUL 2DP C47 H98 O11 P2 RESIDUE 2DQ 47 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N H2 H3 CONECT N 3 CA CBA CAY CONECT CBA 3 N CAM CAZ CONECT CAM 3 CBA CAL H4 CONECT CAL 3 CAM CAW H5 CONECT CAW 3 CAL OAS CAN CONECT OAS 2 CAW CAB CONECT CAB 4 OAS H6 H7 H8 CONECT CAN 3 CAW CAZ H9 CONECT CAZ 3 CBA CAN CAO CONECT CAO 3 CAZ CAY H10 CONECT CAY 3 N CAO CAU CONECT CAU 3 CAY OAD NAQ CONECT OAD 1 CAU CONECT NAQ 3 CAU SBC H11 CONECT SBC 4 NAQ OAE OAF CAX CONECT OAE 1 SBC CONECT OAF 1 SBC CONECT CAX 3 SBC CAJ CAK CONECT CAJ 3 CAX CAH H12 CONECT CAH 3 CAJ CAV H13 CONECT CAV 3 CAH OAR CAI CONECT OAR 2 CAV CAA CONECT CAA 4 OAR H14 H15 H16 CONECT CAI 3 CAV CAK H17 CONECT CAK 3 CAX CAI H18 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAM CONECT H5 1 CAL CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAN CONECT H10 1 CAO CONECT H11 1 NAQ CONECT H12 1 CAJ CONECT H13 1 CAH CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAI CONECT H18 1 CAK END HET 2DQ 47 HETNAM 2DQ (5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1H- HETNAM 2 2DQ indol-1-yl)acetic acid FORMUL 2DQ C19 H18 N2 O7 S1 RESIDUE 2DR 19 CONECT C2 4 C3 C1 H21C H22C CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51C H52C CONECT O1 2 C1 HB CONECT O3 2 C3 HA CONECT O4 2 C4 C1 CONECT O5 2 C5 H5 CONECT C1 4 C2 O1 O4 H1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H5 1 O5 CONECT HB 1 O1 END HET 2DR 19 HETNAM 2DR 2-deoxy-beta-D-erythro-pentofuranose FORMUL 2DR C5 H10 O4 RESIDUE 2DS 53 CONECT C1 3 O1 C4 C16 CONECT N1 3 C19 C22 HN1 CONECT O1 2 C1 HO1 CONECT C3 3 O3 C6 C18 CONECT N3 3 C21 C24 HN3 CONECT O3 2 C3 HO3 CONECT C4 3 C1 O4 C7 CONECT O4 2 C4 HO4 CONECT C6 3 C3 O6 C9 CONECT O6 2 C6 HO6 CONECT C7 3 C4 C10 H7 CONECT O7 1 C19 CONECT C9 3 C6 C12 H9 CONECT O9 1 C21 CONECT C10 3 C7 C13 H10 CONECT O10 1 C25 CONECT C12 3 C9 C15 H12 CONECT O12 1 C27 CONECT C13 3 C10 C16 H13 CONECT O14 2 C27 HO14 CONECT C15 3 C12 C18 H15 CONECT O15 2 C25 C30 CONECT C16 3 C1 C13 C19 CONECT C18 3 C3 C15 C21 CONECT C19 3 N1 O7 C16 CONECT C21 3 N3 O9 C18 CONECT C22 4 N1 C25 C20 H22 CONECT C24 4 N3 C27 C30 H24 CONECT C25 3 O10 O15 C22 CONECT C27 3 O12 O14 C24 CONECT C30 4 O15 C24 H30 H30A CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT C20 4 C22 O11 H18 H19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT O11 2 C20 H20 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 O11 END HET 2DS 53 HETNAM 2DS N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2R)-2-{[(2,3-dihy HETNAM 2 2DS droxyphenyl)carbonyl]amino}-3-hydroxypropanoyl]-L-serin HETNAM 3 2DS e FORMUL 2DS C20 H20 N2 O11 RESIDUE 2DT 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET 2DT 35 HETSYN 2DT 2',3'-DIDEOXYTHYMIDINE-5'-MONOPHOSPHATE HETNAM 2DT 3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE FORMUL 2DT C10 H15 N2 O7 P1 RESIDUE 2DU 46 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N H2 H3 CONECT N 3 CA CAZ CAX CONECT CAZ 3 N CAM CAY CONECT CAM 3 CAZ CAL H4 CONECT CAL 3 CAM CAW H5 CONECT CAW 3 CAL OAS CAN CONECT OAS 2 CAW CAA CONECT CAA 4 OAS H6 H7 H8 CONECT CAN 3 CAW CAY H9 CONECT CAY 3 CAZ CAN CAO CONECT CAO 3 CAY CAX H10 CONECT CAX 3 N CAO CAU CONECT CAU 3 CAX OAC NAR CONECT OAC 1 CAU CONECT NAR 3 CAU SBB H11 CONECT SBB 4 NAR OAD OAE CAQ CONECT OAD 1 SBB CONECT OAE 1 SBB CONECT CAQ 4 SBB CAV H12 H13 CONECT CAV 3 CAQ CAJ CAK CONECT CAJ 3 CAV CAH H14 CONECT CAH 3 CAJ CAG H15 CONECT CAG 3 CAH CAI H16 CONECT CAI 3 CAG CAK H17 CONECT CAK 3 CAV CAI H18 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAM CONECT H5 1 CAL CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAN CONECT H10 1 CAO CONECT H11 1 NAR CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAJ CONECT H15 1 CAH CONECT H16 1 CAG CONECT H17 1 CAI CONECT H18 1 CAK END HET 2DU 46 HETNAM 2DU {2-[(benzylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl} HETNAM 2 2DU acetic acid FORMUL 2DU C19 H18 N2 O6 S1 RESIDUE 2DV 49 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N H2 H3 CONECT N 3 CA CBC CBA CONECT CBC 3 N CAO CBB CONECT CAO 3 CBC CAN H4 CONECT CAN 3 CAO CAY H5 CONECT CAY 3 CAN OAU CAP CONECT OAU 2 CAY CAA CONECT CAA 4 OAU H6 H7 H8 CONECT CAP 3 CAY CBB H9 CONECT CBB 3 CBC CAP CAQ CONECT CAQ 3 CBB CBA H10 CONECT CBA 3 N CAQ CAW CONECT CAW 3 CBA OAC NAT CONECT OAC 1 CAW CONECT NAT 3 CAW SBF H11 CONECT SBF 4 NAT OAD OAE CAS CONECT OAD 1 SBF CONECT OAE 1 SBF CONECT CAS 4 SBF CAX H12 H13 CONECT CAX 3 CAS CAJ CAK CONECT CAJ 3 CAX CAL H14 CONECT CAL 3 CAJ CAZ H15 CONECT CAZ 3 CAL CBE CAM CONECT CBE 4 CAZ FAH FAI FAG CONECT FAH 1 CBE CONECT FAI 1 CBE CONECT FAG 1 CBE CONECT CAM 3 CAZ CAK H16 CONECT CAK 3 CAX CAM H17 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAP CONECT H10 1 CAQ CONECT H11 1 NAT CONECT H12 1 CAS CONECT H13 1 CAS CONECT H14 1 CAJ CONECT H15 1 CAL CONECT H16 1 CAM CONECT H17 1 CAK END HET 2DV 49 HETNAM 2DV [5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carb HETNAM 2 2DV amoyl)-1H-indol-1-yl]acetic acid FORMUL 2DV C20 H17 F3 N2 O6 S1 RESIDUE 2DW 49 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N H2 H3 CONECT N 3 CA CBC CAY CONECT CBC 3 N CAN CBB CONECT CAN 3 CBC CAI H4 CONECT CAI 3 CAN CAW H5 CONECT CAW 3 CAI OAT CAO CONECT OAT 2 CAW CAA CONECT CAA 4 OAT H6 H7 H8 CONECT CAO 3 CAW CBB H9 CONECT CBB 3 CBC CAO CAQ CONECT CAQ 3 CBB CAY H10 CONECT CAY 3 N CAQ CAV CONECT CAV 3 CAY OAC NAS CONECT OAC 1 CAV CONECT NAS 3 CAV SBE H11 CONECT SBE 4 NAS OAD OAE CAX CONECT OAD 1 SBE CONECT OAE 1 SBE CONECT CAX 3 SBE CAP CAJ CONECT CAP 3 CAX CBA H12 CONECT CBA 3 CAP CAL CAZ CONECT CAL 3 CBA CAH H13 CONECT CAH 3 CAL CAG H14 CONECT CAG 3 CAH CAK H15 CONECT CAK 3 CAG CAZ H16 CONECT CAZ 3 CBA CAK CAM CONECT CAM 3 CAZ CAJ H17 CONECT CAJ 3 CAX CAM H18 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAN CONECT H5 1 CAI CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAO CONECT H10 1 CAQ CONECT H11 1 NAS CONECT H12 1 CAP CONECT H13 1 CAL CONECT H14 1 CAH CONECT H15 1 CAG CONECT H16 1 CAK CONECT H17 1 CAM CONECT H18 1 CAJ END HET 2DW 49 HETNAM 2DW {5-methoxy-2-[(naphthalen-2-ylsulfonyl)carbamoyl]-1H-in HETNAM 2 2DW dol-1-yl}acetic acid FORMUL 2DW C22 H18 N2 O6 S1 RESIDUE 2DX 84 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 N5 C7 H6 CONECT N5 3 C3 C6 H7 CONECT C6 4 N5 H9 H10 H11 CONECT C7 3 C3 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 H12 CONECT C10 4 N9 C12 C18 H13 CONECT C12 4 C10 C13 C17 H14 CONECT C13 4 C12 C14 H15 H16 CONECT C14 4 C13 C15 H17 H18 CONECT C15 4 C14 C16 H19 H20 CONECT C16 4 C15 C17 H21 H22 CONECT C17 4 C12 C16 H23 H24 CONECT C18 3 C10 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 C29 CONECT C21 4 N20 C22 H25 H26 CONECT C22 4 C21 C24 N27 H27 CONECT C24 4 C22 C25 H28 H29 CONECT C25 4 C24 C26 H30 H31 CONECT C26 4 C25 N27 H32 H33 CONECT N27 3 C22 C26 C28 CONECT C28 4 N27 C29 H35 H36 CONECT C29 4 N20 C28 C31 H37 CONECT C31 3 C29 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H38 CONECT C34 4 N33 C35 C43 H39 CONECT C35 4 C34 C36 H40 H41 CONECT C36 4 C35 O37 H42 H43 CONECT O37 2 C36 C38 CONECT C38 3 O37 C39 C43 CONECT C39 3 C38 C40 H44 CONECT C40 3 C39 C41 H45 CONECT C41 3 C40 C42 H46 CONECT C42 3 C41 C43 H47 CONECT C43 3 C34 C38 C42 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 N5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 N9 CONECT H13 1 C10 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C25 CONECT H31 1 C25 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H35 1 C28 CONECT H36 1 C28 CONECT H37 1 C29 CONECT H38 1 N33 CONECT H39 1 C34 CONECT H40 1 C35 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C36 CONECT H44 1 C39 CONECT H45 1 C40 CONECT H46 1 C41 CONECT H47 1 C42 END HET 2DX 84 HETNAM 2DX (3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)b HETNAM 2 2DX utanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4- HETNAM 3 2DX yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide FORMUL 2DX C30 H45 N5 O4 RESIDUE 2DY 88 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 N5 C7 H6 CONECT N5 3 C3 C6 H7 CONECT C6 4 N5 H9 H10 H11 CONECT C7 3 C3 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 H12 CONECT C10 4 N9 C12 C18 H13 CONECT C12 4 C10 C13 C17 H14 CONECT C13 4 C12 C14 H15 H16 CONECT C14 4 C13 C15 H17 H18 CONECT C15 4 C14 C16 H19 H20 CONECT C16 4 C15 C17 H21 H22 CONECT C17 4 C12 C16 H23 H24 CONECT C18 3 C10 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 C33 CONECT C21 4 N20 C22 H25 H26 CONECT C22 4 C21 C24 N31 H27 CONECT C24 4 C22 C25 H28 H29 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H30 CONECT C27 3 C26 C28 H31 CONECT C28 3 C27 C29 H32 CONECT C29 3 C28 C30 H33 CONECT C30 3 C25 C29 N31 CONECT N31 3 C22 C30 C32 CONECT C32 4 N31 C33 H34 H35 CONECT C33 4 N20 C32 C35 H36 CONECT C35 3 C33 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 H37 CONECT C38 4 N37 C40 C48 H38 CONECT C40 4 C38 C41 H39 H40 CONECT C41 4 C40 O42 H41 H42 CONECT O42 2 C41 C43 CONECT C43 3 O42 C44 C48 CONECT C44 3 C43 C45 H43 CONECT C45 3 C44 C46 H44 CONECT C46 3 C45 C47 H45 CONECT C47 3 C46 C48 H46 CONECT C48 3 C38 C43 C47 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 N5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 N9 CONECT H13 1 C10 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C26 CONECT H31 1 C27 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C32 CONECT H35 1 C32 CONECT H36 1 C33 CONECT H37 1 N37 CONECT H38 1 C38 CONECT H39 1 C40 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H43 1 C44 CONECT H44 1 C45 CONECT H45 1 C46 CONECT H46 1 C47 END HET 2DY 88 HETNAM 2DY (3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino) HETNAM 2 2DY butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4 HETNAM 3 2DY -yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-ca HETNAM 4 2DY rboxamide FORMUL 2DY C34 H45 N5 O4 RESIDUE 2DZ 48 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N H2 H3 CONECT N 3 CA CBD CAZ CONECT CBD 3 N CAO CBC CONECT CAO 3 CBD CAM H4 CONECT CAM 3 CAO CAX H5 CONECT CAX 3 CAM OAU CAQ CONECT OAU 2 CAX CAA CONECT CAA 4 OAU H6 H7 H8 CONECT CAQ 3 CAX CBC H9 CONECT CBC 3 CBD CAQ CAR CONECT CAR 3 CBC CAZ H10 CONECT CAZ 3 N CAR CAW CONECT CAW 3 CAZ OAC NAT CONECT OAC 1 CAW CONECT NAT 3 CAW SBH H11 CONECT SBH 4 NAT OAE OAF CBB CONECT OAE 1 SBH CONECT OAF 1 SBH CONECT CBB 3 SBH CAN CBA CONECT CAN 3 CBB CAL H12 CONECT CAL 3 CAN CAY H13 CONECT CAY 3 CAL CBG CAP CONECT CBG 4 CAY FAJ FAK FAI CONECT FAJ 1 CBG CONECT FAK 1 CBG CONECT FAI 1 CBG CONECT CAP 3 CAY CBA H14 CONECT CBA 3 CBB CAP NBF CONECT NBF 3 CBA OAH OAD CONECT OAH 1 NBF CONECT OAD 1 NBF CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAO CONECT H5 1 CAM CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAQ CONECT H10 1 CAR CONECT H11 1 NAT CONECT H12 1 CAN CONECT H13 1 CAL CONECT H14 1 CAP END HET 2DZ 48 HETNAM 2DZ [5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfo HETNAM 2 2DZ nyl}carbamoyl)-1H-indol-1-yl]acetic acid FORMUL 2DZ C19 H14 F3 N3 O8 S1 RESIDUE 2E1 45 CONECT C19 4 C20 N24 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT C17 4 C16 N21 H171 H172 CONECT C16 4 C17 N24 H161 H162 CONECT N21 3 C20 C17 C3 CONECT C3 3 N21 C2 C4 CONECT C2 3 C3 C8 N1 CONECT C8 3 C2 O9 N10 CONECT N24 3 C19 C16 H24 CONECT O9 1 C8 CONECT N10 3 C8 C26 H10 CONECT C26 4 N10 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT N1 2 C2 N5 CONECT N5 3 N1 C4 H5 CONECT C4 3 C3 N5 C6 CONECT C6 3 C4 C11 C15 CONECT C11 3 C6 C12 H11 CONECT C12 3 C11 CL25 C13 CONECT CL25 1 C12 CONECT C13 3 C12 O24 C14 CONECT O24 2 C13 HA CONECT C14 3 C13 C15 H14 CONECT C15 3 C6 C14 O23 CONECT O23 2 C15 H23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H24 1 N24 CONECT H10 1 N10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H5 1 N5 CONECT H11 1 C11 CONECT HA 1 O24 CONECT H14 1 C14 CONECT H23 1 O23 END HET 2E1 45 HETNAM 2E1 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1- HETNAM 2 2E1 YL-1H-PYRAZOLE-3-CARBOXAMIDE FORMUL 2E1 C16 H20 Cl1 N5 O3 RESIDUE 2E2 50 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 CAR C6 CONECT CAR 4 C5 H2 H3 H4 CONECT C6 3 C5 N1 H5 CONECT N1 3 C2 C6 CAJ CONECT CAJ 4 N1 OAF CAI H6 CONECT OAF 2 CAJ CAE CONECT CAI 4 CAJ CAG H7 H8 CONECT CAG 4 CAI OAH CAE H9 CONECT OAH 2 CAG CAB CONECT CAE 4 OAF CAG CAC H10 CONECT CAC 4 CAE OAD H11 H12 CONECT OAD 2 CAC CAB CONECT CAB 4 OAH OAD PAA CAU CONECT PAA 4 CAB OBB OBA OBC CONECT OBB 2 PAA H13 CONECT OBA 1 PAA CONECT OBC 2 PAA H14 CONECT CAU 3 CAB CAV CAZ CONECT CAV 3 CAU CAW H15 CONECT CAW 3 CAV CAX H16 CONECT CAX 3 CAW CCA CAY CONECT CCA 3 CAX OCB OCA CONECT OCB 2 CCA H17 CONECT OCA 1 CCA CONECT CAY 3 CAX CAZ H18 CONECT CAZ 3 CAU CAY H19 CONECT H1 1 N3 CONECT H2 1 CAR CONECT H3 1 CAR CONECT H4 1 CAR CONECT H5 1 C6 CONECT H6 1 CAJ CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 CAE CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 OBB CONECT H14 1 OBC CONECT H15 1 CAV CONECT H16 1 CAW CONECT H17 1 OCB CONECT H18 1 CAY CONECT H19 1 CAZ END HET 2E2 50 HETNAM 2E2 1-{3,5-O-[(4-carboxyphenyl)(phosphono)methylidene]-2-de HETNAM 2 2E2 oxy-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4 HETNAM 3 2E2 (1H,3H)-dione FORMUL 2E2 C18 H19 N2 O10 P1 RESIDUE 2E3 55 CONECT CAA 4 CAS HAA HAAA HAAB CONECT CAS 3 CAA CAN CAV CONECT CAN 3 CAS CAX HAN CONECT CAX 3 CAN CAZ CAY CONECT CAZ 4 CAX CAB CAC CAP CONECT CAB 4 CAZ HAB HABA HABB CONECT CAC 4 CAZ HAC HACA HACB CONECT CAP 4 CAZ CAQ HAP HAPA CONECT CAQ 4 CAP CBA HAQ HAQA CONECT CBA 4 CAQ CAD CAE CAY CONECT CAD 4 CBA HAD HADA HADB CONECT CAE 4 CBA HAE HAEA HAEB CONECT CAY 3 CAX CBA CAO CONECT CAO 3 CAY CAV HAO CONECT CAV 3 CAS CAO CAW CONECT CAW 3 CAV CAM CAU CONECT CAM 3 CAW CAT HAM CONECT CAU 3 CAW OAH CAL CONECT OAH 2 CAU HOAH CONECT CAL 3 CAU CAK HAL CONECT CAK 3 CAL CAT HAK CONECT CAT 3 CAM CAK CAJ CONECT CAJ 3 CAT CAI HAJ CONECT CAI 3 CAJ CAR HAI CONECT CAR 3 CAI OAG OAF CONECT OAG 2 CAR HOAG CONECT OAF 1 CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAN 1 CAN CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HOAH 1 OAH CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HOAG 1 OAG END HET 2E3 55 HETNAM 2E3 (2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetr HETNAM 2 2E3 ahydronaphthalen-2-yl)phenyl]prop-2-enoic acid FORMUL 2E3 C24 H28 O3 RESIDUE 2E4 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT O14 2 P13 H3 CONECT P13 4 O14 O15 O16 O12 CONECT O15 1 P13 CONECT O16 2 P13 H4 CONECT O12 2 P13 P9 CONECT P9 4 O12 O10 O11 O8 CONECT O10 1 P9 CONECT O11 2 P9 H5 CONECT O8 2 P9 C7 CONECT C7 4 O8 C5 H6 H7 CONECT C5 3 C7 C6 C4 CONECT C6 3 C1 C5 H8 CONECT C4 3 C5 N3 H9 CONECT N3 2 C2 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O14 CONECT H4 1 O16 CONECT H5 1 O11 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C6 CONECT H9 1 C4 END HET 2E4 25 HETNAM 2E4 pyridin-3-ylmethyl trihydrogen diphosphate FORMUL 2E4 C6 H9 N1 O7 P2 RESIDUE 2E5 25 CONECT C1 3 C6 N2 H1 CONECT C3 3 C4 N2 H2 CONECT O14 1 P13 CONECT P13 4 O14 O15 O16 O12 CONECT O15 2 P13 H3 CONECT O16 2 P13 H4 CONECT O12 2 P13 P9 CONECT P9 4 O12 O10 O11 O8 CONECT O10 2 P9 H5 CONECT O11 1 P9 CONECT O8 2 P9 C7 CONECT C7 4 O8 C5 H6 H7 CONECT C5 3 C7 C6 C4 CONECT C6 3 C1 C5 H8 CONECT C4 3 C3 C5 H9 CONECT N2 2 C1 C3 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 O15 CONECT H4 1 O16 CONECT H5 1 O10 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C6 CONECT H9 1 C4 END HET 2E5 25 HETNAM 2E5 pyridin-4-ylmethyl trihydrogen diphosphate FORMUL 2E5 C6 H9 N1 O7 P2 RESIDUE 2E6 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT O14 2 P13 H4 CONECT P13 4 O14 O15 O16 O12 CONECT O15 1 P13 CONECT O16 2 P13 H5 CONECT O12 2 P13 P9 CONECT P9 4 O12 O10 O11 O8 CONECT O10 2 P9 H6 CONECT O11 1 P9 CONECT O8 2 P9 C7 CONECT C7 4 O8 C5 H7 H8 CONECT C5 3 C7 C6 N4 CONECT C6 3 C1 C5 H9 CONECT N4 2 C3 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 O14 CONECT H5 1 O16 CONECT H6 1 O10 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C6 END HET 2E6 25 HETNAM 2E6 pyridin-2-ylmethyl trihydrogen diphosphate FORMUL 2E6 C6 H9 N1 O7 P2 RESIDUE 2E7 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 CL CONECT O10 2 P9 H2 CONECT P9 4 O10 O11 O12 O8 CONECT O11 1 P9 CONECT O12 2 P9 P13 CONECT P13 4 O12 O14 O15 O16 CONECT O14 2 P13 H3 CONECT O15 2 P13 H4 CONECT O16 1 P13 CONECT O8 2 P9 C7 CONECT C7 4 O8 C5 H5 H6 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 N3 H7 CONECT N3 2 C2 C4 CONECT C6 3 C1 C5 H8 CONECT CL 1 C2 CONECT H1 1 C1 CONECT H2 1 O10 CONECT H3 1 O14 CONECT H4 1 O15 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C4 CONECT H8 1 C6 END HET 2E7 25 HETNAM 2E7 (6-chloropyridin-3-yl)methyl trihydrogen diphosphate FORMUL 2E7 C6 H8 Cl1 N1 O7 P2 RESIDUE 2E8 59 CONECT CAL 4 CAN CBC H1 H2 CONECT CAN 4 CAL NBD H3 H4 CONECT NBD 3 CAN CAB CAO CONECT CAB 4 NBD H6 H7 H8 CONECT CAO 4 NBD CAM H9 H10 CONECT CAM 4 CAO CBC H11 H12 CONECT CBC 4 CAL CAM CAP H13 CONECT CAP 4 CBC NBE H14 H15 CONECT NBE 3 CAP NAS C4 CONECT NAS 2 NBE CAX CONECT C4 3 NBE N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H16 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 H17 H18 CONECT C5 3 C4 C6 CAX CONECT CAX 3 NAS C5 CAV CONECT CAV 3 CAX CAJ CAE CONECT CAJ 3 CAV CAZ H19 CONECT CAE 3 CAV CAG H20 CONECT CAG 3 CAE CAY H21 CONECT CAY 3 CAG CAI CAZ CONECT CAI 3 CAY CAU H22 CONECT CAZ 3 CAJ CAY CAF CONECT CAF 3 CAZ CAD H23 CONECT CAD 3 CAF CAU H24 CONECT CAU 3 CAI CAD OAT CONECT OAT 2 CAU CAK CONECT CAK 4 OAT CAA H25 H26 CONECT CAA 4 CAK H27 H28 H29 CONECT H1 1 CAL CONECT H2 1 CAL CONECT H3 1 CAN CONECT H4 1 CAN CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAM CONECT H12 1 CAM CONECT H13 1 CBC CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 C2 CONECT H17 1 NAC CONECT H18 1 NAC CONECT H19 1 CAJ CONECT H20 1 CAE CONECT H21 1 CAG CONECT H22 1 CAI CONECT H23 1 CAF CONECT H24 1 CAD CONECT H25 1 CAK CONECT H26 1 CAK CONECT H27 1 CAA CONECT H28 1 CAA CONECT H29 1 CAA END HET 2E8 59 HETNAM 2E8 3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl) HETNAM 2 2E8 methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL 2E8 C24 H28 N6 O1 RESIDUE 2E9 47 CONECT O1 1 C13 CONECT C13 3 O1 N2 N1 CONECT N2 3 C13 C14 H1 CONECT C14 3 N2 C17 C15 CONECT C17 3 C14 C16 H2 CONECT C16 3 C17 S H3 CONECT S 2 C16 C15 CONECT C15 3 C14 S H4 CONECT N1 3 C13 C12 H5 CONECT C12 4 N1 C11 H6 H7 CONECT C11 4 C12 C10 H8 H9 CONECT C10 4 C11 N H10 H11 CONECT N 3 C10 C9 H12 CONECT C9 4 N C5 H14 H15 CONECT C5 3 C9 C4 C6 CONECT C4 3 C5 O C3 CONECT O 2 C4 H16 CONECT C6 3 C5 C7 H17 CONECT C7 3 C6 CL C8 CONECT CL 1 C7 CONECT C8 3 C7 C3 H18 CONECT C3 3 C4 C8 C2 CONECT C2 4 C3 C1 H19 H20 CONECT C1 3 C2 C H21 CONECT C 3 C1 H22 H23 CONECT H1 1 N2 CONECT H2 1 C17 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 N1 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 N CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 O CONECT H17 1 C6 CONECT H18 1 C8 CONECT H19 1 C2 CONECT H20 1 C2 CONECT H21 1 C1 CONECT H22 1 C CONECT H23 1 C END HET 2E9 47 HETNAM 2E9 1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amin HETNAM 2 2E9 o}propyl)-3-thiophen-3-ylurea FORMUL 2E9 C18 H22 Cl1 N3 O2 S1 RESIDUE 2EA 52 CONECT C1 3 C2 C6 C20 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 N1 H8 CONECT N1 2 C8 C9 CONECT C9 3 C4 N1 H9 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N2 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N2 2 C12 C16 CONECT C16 3 N2 C17 H16 CONECT C17 4 C13 C16 C25 H17 CONECT C18 3 N3 C22 H18 CONECT N3 2 C18 C19 CONECT C19 3 N3 C20 H19 CONECT C20 3 C1 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 O1 CONECT O1 2 C22 C24 CONECT C24 4 O1 C23 H241 H242 CONECT C23 4 C24 C25 N4 H23 CONECT C25 4 C17 C23 H251 H252 CONECT N4 3 C23 HN41 HN42 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 2EA 52 HETNAM 2EA (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3 HETNAM 2 2EA -YL)OXY]METHYL}ETHYLAMINE FORMUL 2EA C25 H22 N4 O1 RESIDUE 2EB 40 CONECT I 1 C14 CONECT C14 3 I C C13 CONECT C 3 C14 O C1 CONECT O 2 C H1 CONECT C13 3 C14 C12 H2 CONECT C12 3 C13 CL C11 CONECT CL 1 C12 CONECT C11 3 C12 C1 H3 CONECT C1 3 C C11 C2 CONECT C2 4 C1 N H4 H5 CONECT N 3 C2 C3 H6 CONECT C3 4 N C4 H8 H9 CONECT C4 4 C3 C5 H10 H11 CONECT C5 4 C4 N1 H12 H13 CONECT N1 3 C5 C6 H14 CONECT C6 3 N1 O1 N2 CONECT O1 1 C6 CONECT N2 3 C6 C7 H15 CONECT C7 3 N2 C10 C8 CONECT C10 3 C7 C9 H16 CONECT C9 3 C10 S H17 CONECT S 2 C9 C8 CONECT C8 3 C7 S H18 CONECT H1 1 O CONECT H2 1 C13 CONECT H3 1 C11 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 N1 CONECT H15 1 N2 CONECT H16 1 C10 CONECT H17 1 C9 CONECT H18 1 C8 END HET 2EB 40 HETNAM 2EB 1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3- HETNAM 2 2EB thiophen-3-ylurea FORMUL 2EB C15 H17 Cl1 I1 N3 O2 S1 RESIDUE 2EC 21 CONECT N6 3 C6 H61N H62N CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C4 3 C5 N9 N3 CONECT N9 3 C4 C8 C9M CONECT C8 3 N7 N9 H8 CONECT C9M 4 N9 C50 H9M1 H9M2 CONECT N3 2 C4 C2 CONECT C50 4 C9M H501 H502 H503 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H8 1 C8 CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H2 1 C2 END HET 2EC 21 HETNAM 2EC 9-ETHYL-9H-PURIN-6-YLAMINE FORMUL 2EC C7 H9 N5 RESIDUE 2ED 63 CONECT O2 1 C18 CONECT O3 2 C HO3 CONECT O1 2 C2 HO1 CONECT C1 4 C2 N C H1 CONECT C2 4 O1 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 H6 H6A C10 CONECT C18 3 O2 C19 N CONECT C19 4 C18 H19 H19A H19B CONECT N 3 C1 C18 HN CONECT C 4 O3 C1 H HA CONECT HO3 1 O3 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HN 1 N CONECT H 1 C CONECT HA 1 C CONECT C10 4 C6 C11 H17 H18 CONECT C11 4 C10 C12 H191 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 C15 H25 H26 CONECT C15 4 C14 C16 H27 H28 CONECT C16 4 C15 C17 H29 H30 CONECT C17 4 C16 C181 H31 H32 CONECT C181 4 C17 C191 H33 H34 CONECT C191 4 C181 C20 H35 H36 CONECT C20 4 C191 H37 H38 H39 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H191 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C17 CONECT H32 1 C17 CONECT H33 1 C181 CONECT H34 1 C181 CONECT H35 1 C191 CONECT H36 1 C191 CONECT H37 1 C20 CONECT H38 1 C20 CONECT H39 1 C20 END HET 2ED 63 HETSYN 2ED C2-ceramide HETNAM 2ED N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en- HETNAM 2 2ED 1-yl]acetamide FORMUL 2ED C20 H39 N1 O3 RESIDUE 2EE 60 CONECT CL 1 C5 CONECT C5 3 CL C4 C6 CONECT C4 3 C5 C3 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 C16 CONECT C8 3 C7 O C3 CONECT O 2 C8 C9 CONECT C9 4 O C10 H3 H4 CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H5 CONECT C14 3 C15 C13 H6 CONECT C13 3 C14 C12 H7 CONECT C12 3 C13 C11 H8 CONECT C11 3 C10 C12 H9 CONECT C3 3 C4 C8 C2 CONECT C2 4 C3 C1 H10 H11 CONECT C1 3 C2 C H12 CONECT C 3 C1 H13 H14 CONECT C16 4 C7 N H15 H16 CONECT N 3 C16 C17 H17 CONECT C17 4 N C18 H19 H20 CONECT C18 4 C17 C19 H21 H22 CONECT C19 4 C18 N1 H23 H24 CONECT N1 3 C19 C20 H25 CONECT C20 3 N1 O1 N2 CONECT O1 1 C20 CONECT N2 3 C20 C21 H26 CONECT C21 3 N2 C24 C22 CONECT C24 3 C21 C23 H27 CONECT C23 3 C24 S H28 CONECT S 2 C23 C22 CONECT C22 3 C21 S H29 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C13 CONECT H8 1 C12 CONECT H9 1 C11 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H12 1 C1 CONECT H13 1 C CONECT H14 1 C CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 N CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C19 CONECT H25 1 N1 CONECT H26 1 N2 CONECT H27 1 C24 CONECT H28 1 C23 CONECT H29 1 C22 END HET 2EE 60 HETNAM 2EE 1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl] HETNAM 2 2EE amino}propyl)-3-thiophen-3-ylurea FORMUL 2EE C25 H28 Cl1 N3 O2 S1 RESIDUE 2EF 46 CONECT I 1 C16 CONECT C16 3 I C2 C15 CONECT C2 3 C16 O C3 CONECT O 2 C2 C1 CONECT C1 4 O C H1 H2 CONECT C 4 C1 H3 H4 H5 CONECT C15 3 C16 C14 H6 CONECT C14 3 C15 CL C13 CONECT CL 1 C14 CONECT C13 3 C14 C3 H7 CONECT C3 3 C2 C13 C4 CONECT C4 4 C3 N H8 H9 CONECT N 3 C4 C5 H10 CONECT C5 4 N C6 H12 H13 CONECT C6 4 C5 C7 H14 H15 CONECT C7 4 C6 N1 H16 H17 CONECT N1 3 C7 C8 H18 CONECT C8 3 N1 O1 N2 CONECT O1 1 C8 CONECT N2 3 C8 C9 H19 CONECT C9 3 N2 C12 C10 CONECT C12 3 C9 C11 H20 CONECT C11 3 C12 S H21 CONECT S 2 C11 C10 CONECT C10 3 C9 S H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C CONECT H4 1 C CONECT H5 1 C CONECT H6 1 C15 CONECT H7 1 C13 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 N CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 N1 CONECT H19 1 N2 CONECT H20 1 C12 CONECT H21 1 C11 CONECT H22 1 C10 END HET 2EF 46 HETNAM 2EF 1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-t HETNAM 2 2EF hiophen-3-ylurea FORMUL 2EF C17 H21 Cl1 I1 N3 O2 S1 RESIDUE 2EG 43 CONECT OP3 1 P CONECT OP1 2 P HO3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP2 2 P HO2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO1 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N3 N1 N2 CONECT N2 3 C2 C21 H21 CONECT C21 4 N2 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HO1 1 O3' CONECT HO2 1 OP2 CONECT HO3 1 OP1 END HET 2EG 43 HETNAM 2EG 2'-DEOXY-N-ETHYLGUANOSINE 5'-PHOSPHATE FORMUL 2EG C12 H18 N5 O7 P1 RESIDUE 2EH 27 CONECT C7 4 C7A O7C H7 H7A CONECT C8 4 C9 C7A H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT C12 4 CBA CCA H12 H12A CONECT C7A 4 C7 C8 CBA H7AA CONECT O7C 2 C7 HO7C CONECT CBA 4 C12 C7A HBA HBAA CONECT CCA 4 C12 CCB HCA HCAA CONECT CCB 4 CCA HCB HCBA HCBB CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H7AA 1 C7A CONECT HO7C 1 O7C CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCB 1 CCB CONECT HCBA 1 CCB CONECT HCBB 1 CCB END HET 2EH 27 HETNAM 2EH (2S)-2-ethylhexan-1-ol FORMUL 2EH C8 H18 O1 RESIDUE 2EJ 41 CONECT O 1 C CONECT C 3 O N2 N CONECT N2 3 C C13 H1 CONECT C13 3 N2 C16 C14 CONECT C16 3 C13 C15 H2 CONECT C15 3 C16 S H3 CONECT S 2 C15 C14 CONECT C14 3 C13 S H4 CONECT N 3 C C1 H5 CONECT C1 4 N C2 H6 H7 CONECT C2 4 C1 C3 H8 H9 CONECT C3 4 C2 N1 H10 H11 CONECT N1 3 C3 C4 H12 CONECT C4 4 N1 C5 H14 H15 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C9 H16 CONECT C9 3 C10 C11 C8 CONECT C11 2 C9 C12 CONECT C12 2 C11 H17 CONECT C8 3 C9 C7 H18 CONECT C7 3 C8 C6 H19 CONECT C6 3 C5 C7 H20 CONECT H1 1 N2 CONECT H2 1 C16 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 N CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 N1 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 C10 CONECT H17 1 C12 CONECT H18 1 C8 CONECT H19 1 C7 CONECT H20 1 C6 END HET 2EJ 41 HETNAM 2EJ 1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylure HETNAM 2 2EJ a FORMUL 2EJ C17 H19 N3 O1 S1 RESIDUE 2EK 36 CONECT O 1 C8 CONECT C8 3 O N2 N1 CONECT N2 3 C8 C9 H1 CONECT C9 3 N2 C12 C10 CONECT C12 3 C9 C11 H2 CONECT C11 3 C12 S1 H3 CONECT S1 2 C11 C10 CONECT C10 3 C9 S1 H4 CONECT N1 3 C8 C7 H5 CONECT C7 4 N1 C6 H6 H7 CONECT C6 4 C7 C5 H8 H9 CONECT C5 4 C6 N H10 H11 CONECT N 3 C5 C4 H12 CONECT C4 4 N C2 H14 H15 CONECT C2 3 C4 C1 C3 CONECT C1 3 C2 C H16 CONECT C3 3 C2 CL1 S CONECT CL1 1 C3 CONECT S 2 C3 C CONECT C 3 C1 S CL CONECT CL 1 C CONECT H1 1 N2 CONECT H2 1 C12 CONECT H3 1 C11 CONECT H4 1 C10 CONECT H5 1 N1 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 N CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 C1 END HET 2EK 36 HETNAM 2EK 1-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)- HETNAM 2 2EK 3-thiophen-3-ylurea FORMUL 2EK C13 H15 Cl2 N3 O1 S2 RESIDUE 2EL 50 CONECT OAY 2 CAX H1 CONECT CAX 4 OAY CAW H2 H3 CONECT CAW 4 CAX OAV H4 H5 CONECT OAV 2 CAW CAU CONECT CAU 4 OAV CAI H6 H7 CONECT CAI 4 CAU SAH H8 H9 CONECT SAH 2 CAI CAG CONECT CAG 4 SAH CAF H10 H11 CONECT CAF 4 CAG CAE CAB H12 CONECT CAE 4 CAF NAD H13 H14 CONECT CAB 4 CAF OAA CAC H15 CONECT OAA 2 CAB H16 CONECT CAC 4 CAB NAD H17 H18 CONECT NAD 3 CAE CAC CAJ CONECT CAJ 4 NAD CAK H20 H21 CONECT CAK 3 CAJ CAN C6 CONECT CAN 3 CAK NAO H22 CONECT NAO 3 CAN C5 H23 CONECT C5 3 NAO C6 C4 CONECT C6 3 CAK C5 N1 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H24 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAR CONECT NAR 3 C4 H25 H26 CONECT H1 1 OAY CONECT H2 1 CAX CONECT H3 1 CAX CONECT H4 1 CAW CONECT H5 1 CAW CONECT H6 1 CAU CONECT H7 1 CAU CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAG CONECT H11 1 CAG CONECT H12 1 CAF CONECT H13 1 CAE CONECT H14 1 CAE CONECT H15 1 CAB CONECT H16 1 OAA CONECT H17 1 CAC CONECT H18 1 CAC CONECT H20 1 CAJ CONECT H21 1 CAJ CONECT H22 1 CAN CONECT H23 1 NAO CONECT H24 1 C2 CONECT H25 1 NAR CONECT H26 1 NAR END HET 2EL 50 HETSYN 2EL DIETGLYCOL-THIO-DADME-IMMUCILLIN-A HETNAM 2EL (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met HETNAM 2 2EL hyl]-4-({[2-(2-hydroxyethoxy)ethyl]sulfanyl}methyl)pyrr HETNAM 3 2EL olidin-3-ol FORMUL 2EL C16 H25 N5 O3 S1 RESIDUE 2EM 45 CONECT O 1 C7 CONECT C7 3 O N2 N1 CONECT N2 3 C7 C8 H1 CONECT C8 3 N2 C11 C9 CONECT C11 3 C8 C10 H2 CONECT C10 3 C11 S H3 CONECT S 2 C10 C9 CONECT C9 3 C8 S H4 CONECT N1 3 C7 C6 H5 CONECT C6 4 N1 C5 H6 H7 CONECT C5 4 C6 C4 H8 H9 CONECT C4 4 C5 N H10 H11 CONECT N 3 C4 C3 H12 CONECT C3 4 N C2 H14 H15 CONECT C2 3 C3 C12 C1 CONECT C12 3 C2 C17 C13 CONECT C17 3 C12 C16 H16 CONECT C16 3 C17 C15 H17 CONECT C15 3 C16 C14 H18 CONECT C14 3 C15 C13 H19 CONECT C13 3 C12 C14 S1 CONECT S1 2 C13 C1 CONECT C1 3 C2 S1 C CONECT C 4 C1 H20 H21 H22 CONECT H1 1 N2 CONECT H2 1 C11 CONECT H3 1 C10 CONECT H4 1 C9 CONECT H5 1 N1 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 N CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C17 CONECT H17 1 C16 CONECT H18 1 C15 CONECT H19 1 C14 CONECT H20 1 C CONECT H21 1 C CONECT H22 1 C END HET 2EM 45 HETNAM 2EM 1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}prop HETNAM 2 2EM yl)-3-thiophen-3-ylurea FORMUL 2EM C18 H21 N3 O1 S2 RESIDUE 2EN 54 CONECT CL 1 C15 CONECT C15 3 CL C16 C14 CONECT C16 3 C15 C17 H1 CONECT C17 3 C16 C18 C3 CONECT C18 4 C17 C19 H2 H3 CONECT C19 3 C18 C20 H4 CONECT C20 3 C19 H5 H6 CONECT C3 3 C17 O C4 CONECT O 2 C3 C2 CONECT C2 4 O C1 H7 H8 CONECT C1 3 C2 C H9 CONECT C 3 C1 H10 H11 CONECT C14 3 C15 C4 H12 CONECT C4 3 C3 C14 C5 CONECT C5 4 C4 N H13 H14 CONECT N 3 C5 C6 H15 CONECT C6 4 N C7 H17 H18 CONECT C7 4 C6 C8 H19 H20 CONECT C8 4 C7 N1 H21 H22 CONECT N1 3 C8 C9 H23 CONECT C9 3 N1 O1 N2 CONECT O1 1 C9 CONECT N2 3 C9 C10 H24 CONECT C10 3 N2 C13 C11 CONECT C13 3 C10 C12 H25 CONECT C12 3 C13 S H26 CONECT S 2 C12 C11 CONECT C11 3 C10 S H27 CONECT H1 1 C16 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C19 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C1 CONECT H10 1 C CONECT H11 1 C CONECT H12 1 C14 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 N CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C7 CONECT H21 1 C8 CONECT H22 1 C8 CONECT H23 1 N1 CONECT H24 1 N2 CONECT H25 1 C13 CONECT H26 1 C12 CONECT H27 1 C11 END HET 2EN 54 HETNAM 2EN 1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy HETNAM 2 2EN )benzyl]amino}propyl)-3-thiophen-3-ylurea FORMUL 2EN C21 H26 Cl1 N3 O2 S1 RESIDUE 2EO 50 CONECT O1 1 C1 CONECT C1 3 O1 C5 N1 CONECT C5 4 C1 C6 H1 H2 CONECT C6 3 C5 N11 C7 CONECT N11 2 C6 N10 CONECT N10 3 N11 C17 C9 CONECT C17 4 N10 H3 H4 H5 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C15 C9 CONECT C15 3 C8 C14 H6 CONECT C14 3 C15 C13 H7 CONECT C13 3 C14 C12 H8 CONECT C12 3 C7 C13 H9 CONECT C9 3 N10 C8 O16 CONECT O16 1 C9 CONECT N1 3 C1 C18 H10 CONECT C18 3 N1 C19 C23 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 O24 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H12 CONECT C23 3 C18 C22 H13 CONECT O24 2 C20 C25 CONECT C25 3 O24 C26 C27 CONECT C26 3 C21 C25 C30 CONECT C27 4 C25 C28 H14 H15 CONECT C28 4 C27 C29 H16 H17 CONECT C29 4 C28 C30 H18 H19 CONECT C30 4 C26 C29 H20 H21 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C17 CONECT H4 1 C17 CONECT H5 1 C17 CONECT H6 1 C15 CONECT H7 1 C14 CONECT H8 1 C13 CONECT H9 1 C12 CONECT H10 1 N1 CONECT H11 1 C19 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C30 CONECT H21 1 C30 END HET 2EO 50 HETNAM 2EO 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8, HETNAM 2 2EO 9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide FORMUL 2EO C23 H21 N3 O3 RESIDUE 2EP 23 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 C1' H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C1' 4 C2 C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET 2EP 23 HETNAM 2EP 2-ETHYLPIPERIDINE FORMUL 2EP C7 H15 N1 RESIDUE 2EQ 56 CONECT C20 4 C21 N4 H201 H202 CONECT C21 4 C20 O4 H211 H212 CONECT O4 2 C21 C22 CONECT C22 4 O4 C23 H221 H222 CONECT C23 4 C22 N4 H231 H232 CONECT N4 3 C20 C23 C19 CONECT C19 4 N4 C16 H191 H192 CONECT C16 3 C19 C17 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 C9 CONECT C9 3 C13 C8 C7 CONECT C8 3 C9 C10 N2 CONECT C10 3 C8 O3 N3 CONECT O3 1 C10 CONECT N3 3 C10 C11 H3 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT N2 2 C8 O5 CONECT O5 2 N2 C7 CONECT C7 3 C9 O5 C5 CONECT C5 3 C7 C6 C1 CONECT C6 3 C5 C4 H6 CONECT C4 3 C6 CL1 C3 CONECT CL1 1 C4 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 H2 CONECT C2 3 C3 C1 HA CONECT C1 3 C5 C2 O1 CONECT O1 2 C1 H1 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H6 1 C6 CONECT H2 1 O2 CONECT HA 1 C2 CONECT H1 1 O1 END HET 2EQ 56 HETNAM 2EQ 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholi HETNAM 2 2EQ n-4-ylmethyl)phenyl]isoxazole-3-carboxamide FORMUL 2EQ C23 H24 Cl1 N3 O5 RESIDUE 2ER 62 CONECT N1 3 C2 C5 C1' CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 N1 C4 N6 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 N8 H7 CONECT N8 2 C7 C1B CONECT C9 3 C4 N9 O9 CONECT N9 3 C9 HN9 HN9A CONECT O9 1 C9 CONECT O'1 1 P7' CONECT O'L 1 P7B CONECT C1' 4 N1 C2' O4' H1' CONECT C1B 4 N8 C2'' H1B H1BA CONECT C2'' 3 C1B O2B C3'' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2B 1 C2'' CONECT C3'' 4 C2'' O3B C4B H3'' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3B 2 C3'' HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4B 4 C3'' O4B C5B H4B CONECT O4B 2 C4B HO4B CONECT C5' 4 C4' O6' H5' H5'A CONECT C5B 4 C4B O6B H5B H5BA CONECT O6' 2 C5' P7' CONECT O6B 2 C5B P7B CONECT P7' 4 O'1 O6' O8' O9' CONECT P7B 4 O'L O6B O8B O9B CONECT O8' 2 P7' HO8' CONECT O8B 2 P7B HO8B CONECT O9' 2 P7' HO9' CONECT O9B 2 P7B HO9B CONECT H2 1 C2 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H1' 1 C1' CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3'' 1 C3'' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT H4B 1 C4B CONECT HO4B 1 O4B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HO8' 1 O8' CONECT HO8B 1 O8B CONECT HO9' 1 O9' CONECT HO9B 1 O9B END HET 2ER 62 HETNAM 2ER [(2R,3S,4R,5R)-5-[4-AMINOCARBONYL-5-[[(Z)-[(3R,4R)-3,4- HETNAM 2 2ER DIHYDROXY-2-OXO-5-PHOSPHONOOXY-PENTYL]IMINOMETHYL]AMINO HETNAM 3 2ER ]IMIDAZOL-1-YL]-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL DIHYDR HETNAM 4 2ER OGEN PHOSPHATE FORMUL 2ER C15 H25 N5 O15 P2 RESIDUE 2ET 44 CONECT C10 4 N09 C11 H1 H2 CONECT C15 3 C14 C16 H3 CONECT C17 3 C11 C16 O18 CONECT C21 3 C22 C19 H4 CONECT C22 3 C21 C16 C23 CONECT O01 2 C02 H5 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 C05 N09 H6 CONECT C05 4 C04 C06 H7 H8 CONECT C06 4 C05 C07 C08 H9 CONECT C07 4 C06 H10 H11 H12 CONECT C08 4 C06 H13 H14 H15 CONECT N09 3 C10 C04 H16 CONECT C11 3 C10 C17 C12 CONECT C12 3 C11 O13 C14 CONECT O13 2 C12 H18 CONECT C14 3 C15 C12 H19 CONECT C16 3 C15 C17 C22 CONECT O18 2 C17 C19 CONECT C19 3 C21 O18 O20 CONECT O20 1 C19 CONECT C23 4 C22 H20 H21 H22 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C15 CONECT H4 1 C21 CONECT H5 1 O01 CONECT H6 1 C04 CONECT H7 1 C05 CONECT H8 1 C05 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 C07 CONECT H12 1 C07 CONECT H13 1 C08 CONECT H14 1 C08 CONECT H15 1 C08 CONECT H16 1 N09 CONECT H18 1 O13 CONECT H19 1 C14 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C23 END HET 2ET 44 HETNAM 2ET N-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]-L- HETNAM 2 2ET leucine FORMUL 2ET C17 H21 N1 O5 RESIDUE 2EU 46 CONECT N1 3 C5 C6 S1 CONECT C4 4 C1 F5 F6 F4 CONECT C5 4 N1 C10 H1 H2 CONECT C6 4 N1 C11 H3 H4 CONECT C7 3 C15 C14 C1 CONECT C8 3 C17 N2 C16 CONECT C10 4 C5 N2 H5 H6 CONECT C13 3 C9 C12 H7 CONECT C15 3 C7 C17 H8 CONECT C17 3 C8 C15 H9 CONECT C9 3 C13 C2 H10 CONECT C12 3 C13 S2 H11 CONECT S2 2 C12 C2 CONECT C2 3 C9 S2 S1 CONECT S1 4 N1 C2 O1 O2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C11 4 C6 N2 H12 H13 CONECT N2 3 C8 C10 C11 CONECT C16 3 C8 C14 H14 CONECT C14 3 C7 C16 H15 CONECT C1 4 C4 C7 C3 O3 CONECT C3 4 C1 F2 F3 F1 CONECT F2 1 C3 CONECT F3 1 C3 CONECT F1 1 C3 CONECT F5 1 C4 CONECT F6 1 C4 CONECT F4 1 C4 CONECT O3 2 C1 H16 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C9 CONECT H11 1 C12 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C16 CONECT H15 1 C14 CONECT H16 1 O3 END HET 2EU 46 HETNAM 2EU 1,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)p HETNAM 2 2EU iperazin-1-yl]phenyl}propan-2-ol FORMUL 2EU C17 H16 F6 N2 O3 S2 RESIDUE 2EV 52 CONECT S1 4 N2 C6 O12 O13 CONECT N2 3 S1 C7 C8 CONECT C3 4 C4 C5 C7 H1 CONECT C4 4 C3 C8 C10 H2 CONECT C5 3 C3 N9 O16 CONECT C6 3 S1 C15 C21 CONECT C7 4 N2 C3 H3 H4 CONECT C8 4 N2 C4 H5 H6 CONECT N9 3 C5 C22 C23 CONECT C10 3 C4 O17 N18 CONECT N11 2 C14 H7 CONECT O12 1 S1 CONECT O13 1 S1 CONECT C14 3 N11 C24 H8 CONECT C15 3 C6 CL1 C27 CONECT O16 1 C5 CONECT O17 1 C10 CONECT N18 3 C10 C24 H9 CONECT O19 2 C25 C26 CONECT CL1 1 C15 CONECT C21 3 C6 C28 H10 CONECT C22 4 N9 C26 H11 H12 CONECT C23 4 N9 C25 H13 H14 CONECT C24 4 C14 N18 H15 H16 CONECT C25 4 O19 C23 H17 H18 CONECT C26 4 O19 C22 H19 H20 CONECT C27 3 C15 C29 H21 CONECT C28 3 C21 C29 H22 CONECT C29 3 C27 C28 H23 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 N11 CONECT H8 1 C14 CONECT H9 1 N18 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C29 END HET 2EV 52 HETNAM 2EV (3S,4S)-1-[(2-chlorophenyl)sulfonyl]-N-[(2E)-2-iminoeth HETNAM 2 2EV yl]-4-(morpholin-4-ylcarbonyl)pyrrolidine-3-carboxamide FORMUL 2EV C18 H23 Cl1 N4 O5 S1 RESIDUE 2EW 52 CONECT S1 4 N2 O11 O12 C13 CONECT N2 3 S1 C6 C7 CONECT C3 4 C4 C5 C6 H1 CONECT C4 4 C3 C7 C9 H2 CONECT C5 3 C3 N8 O15 CONECT C6 4 N2 C3 H3 H4 CONECT C7 4 N2 C4 H5 H6 CONECT N8 3 C5 C19 C20 CONECT C9 3 C4 O16 N17 CONECT N10 2 C14 H7 CONECT O11 1 S1 CONECT O12 1 S1 CONECT C13 3 S1 C24 C25 CONECT C14 3 N10 C21 H8 CONECT O15 1 C5 CONECT O16 1 C9 CONECT N17 3 C9 C21 H9 CONECT O18 2 C22 C23 CONECT C19 4 N8 C23 H10 H11 CONECT C20 4 N8 C22 H12 H13 CONECT C21 4 C14 N17 H14 H15 CONECT C22 4 O18 C20 H16 H17 CONECT C23 4 O18 C19 H18 H19 CONECT C24 3 C13 C27 H20 CONECT C25 3 C13 C26 H21 CONECT C26 3 C25 C28 H22 CONECT C27 3 C24 C28 H23 CONECT C28 3 C26 C27 H24 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 N10 CONECT H8 1 C14 CONECT H9 1 N17 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C28 END HET 2EW 52 HETNAM 2EW (3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl HETNAM 2 2EW )-1-(phenylsulfonyl)pyrrolidine-3-carboxamide FORMUL 2EW C18 H24 N4 O5 S1 RESIDUE 2EX 47 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 N5 H3 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 F28 CONECT C7 3 C1 C8 C12 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 O13 CONECT C11 3 C10 C12 C16 CONECT C12 3 C7 C11 H6 CONECT O13 2 C10 C14 CONECT C14 4 O13 C15 C17 H7 CONECT C15 4 C14 C16 C20 H8 CONECT C16 4 C11 C15 N21 C24 CONECT C17 4 C14 C18 H9 H10 CONECT C18 4 C17 O19 H11 H12 CONECT O19 2 C18 C20 CONECT C20 4 C15 O19 H13 H14 CONECT N21 2 C16 C22 CONECT C22 3 N21 N23 N26 CONECT N23 3 C22 C24 C27 CONECT C24 3 C16 N23 O25 CONECT O25 1 C24 CONECT N26 3 C22 H15 H16 CONECT C27 4 N23 H17 H18 H19 CONECT F28 1 C6 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 N26 CONECT H16 1 N26 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C27 END HET 2EX 47 HETNAM 2EX (4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-met HETNAM 2 2EX hyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10' HETNAM 3 2EX -pyrano[4,3-b]chromen]-5(1H)-one FORMUL 2EX C20 H19 F1 N4 O3 RESIDUE 2EY 41 CONECT CL1 1 C19 CONECT C19 3 CL1 C18 C20 CONECT C18 3 C19 C17 H1 CONECT C17 3 C18 C16 H2 CONECT C16 3 C17 C21 N3 CONECT C21 3 C16 C20 H3 CONECT C20 3 C19 C21 H4 CONECT N3 3 C16 C15 N2 CONECT C15 3 N3 C14 H5 CONECT C14 3 C15 N1 C11 CONECT N1 2 C14 N2 CONECT N2 2 N3 N1 CONECT C11 4 C14 C12 O1 H6 CONECT C12 4 C11 H7 H8 H9 CONECT O1 2 C11 C1 CONECT C1 3 O1 C6 C2 CONECT C6 3 C1 C7 C5 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C9 C5 H13 CONECT C5 3 C6 C10 N4 CONECT N4 3 C5 C3 H14 CONECT O2 1 C3 CONECT C3 3 N4 O2 C2 CONECT C2 3 C1 C3 H15 CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C21 CONECT H4 1 C20 CONECT H5 1 C15 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 N4 CONECT H15 1 C2 END HET 2EY 41 HETNAM 2EY 4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]eth HETNAM 2 2EY oxy}quinolin-2(1H)-one FORMUL 2EY C19 H15 Cl1 N4 O2 RESIDUE 2EZ 15 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 4 C2 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET 2EZ 15 HETNAM 2EZ 2-ETHYLIMIDAZOLE FORMUL 2EZ C5 H8 N2 RESIDUE 2F0 48 CONECT O1 1 C11 CONECT C11 3 O1 N3 C7 CONECT N3 3 C11 H1 H2 CONECT C7 3 C11 C6 C8 CONECT C6 3 C7 C5 H3 CONECT C8 3 C7 CL1 C9 CONECT CL1 1 C8 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C5 H5 CONECT C5 3 C6 C10 N2 CONECT N2 3 C5 C4 H6 CONECT C4 3 N2 O N1 CONECT O 1 C4 CONECT N1 3 C4 C1 H7 CONECT C1 4 N1 C2 C3 C12 CONECT C2 4 C1 H8 H9 H10 CONECT C3 4 C1 H11 H12 H13 CONECT C12 3 C1 C17 C13 CONECT C17 3 C12 C16 H14 CONECT C16 3 C17 C18 C15 CONECT C18 3 C16 N4 C19 CONECT N4 2 C18 O2 CONECT O2 2 N4 H15 CONECT C19 4 C18 H16 H17 H18 CONECT C15 3 C16 C14 H19 CONECT C14 3 C15 C13 H20 CONECT C13 3 C12 C14 H21 CONECT H1 1 N3 CONECT H2 1 N3 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 N2 CONECT H7 1 N1 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 C17 CONECT H15 1 O2 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C15 CONECT H20 1 C14 CONECT H21 1 C13 END HET 2F0 48 HETSYN 2F0 P32 HETNAM 2F0 2-chloro-5-{[(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}p HETNAM 2 2F0 ropan-2-yl)carbamoyl]amino}benzamide FORMUL 2F0 C19 H21 Cl1 N4 O3 RESIDUE 2F1 44 CONECT O 1 C CONECT C 3 O N1 N2 CONECT N1 3 C C4 H1 CONECT C4 3 N1 C5 C9 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 H3 CONECT C9 3 C4 C8 H4 CONECT C8 3 C9 C7 H5 CONECT C7 3 C6 C8 BR1 CONECT BR1 1 C7 CONECT N2 3 C C12 H6 CONECT C12 4 N2 C23 C22 C13 CONECT C23 4 C12 H7 H8 H9 CONECT C22 4 C12 H10 H11 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 C18 C19 CONECT C18 3 C13 C17 H16 CONECT C19 3 C17 C20 C21 CONECT C20 3 C19 H17 H18 CONECT C21 4 C19 H19 H20 H21 CONECT H1 1 N1 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C8 CONECT H6 1 N2 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C21 END HET 2F1 44 HETNAM 2F1 1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan HETNAM 2 2F1 -2-yl}urea FORMUL 2F1 C19 H21 Br1 N2 O1 RESIDUE 2F2 9 CONECT C1 4 O H1 H2 H3 CONECT O 2 C1 C CONECT C 4 O H4 H5 H6 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C CONECT H5 1 C CONECT H6 1 C END HET 2F2 9 HETNAM 2F2 dimethyl ether FORMUL 2F2 C2 H6 O1 RESIDUE 2F3 50 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H1 CONECT C7 3 C8 C9 C20 CONECT C8 3 C2 C7 H2 CONECT C9 3 C7 N1 CL1 CONECT C10 3 C16 C21 C24 CONECT C11 3 C12 C13 H4 CONECT C12 3 C11 C17 C25 CONECT C13 3 C11 C14 C16 CONECT C14 3 C13 N2 C18 CONECT C15 3 C16 C19 N2 CONECT C16 3 C10 C13 C15 CONECT C19 3 C15 O1 O3 CONECT C20 4 C7 N2 H5 H6 CONECT C21 3 C10 N3 O2 CONECT C22 3 N3 C23 H7 CONECT C24 3 C10 C23 H8 CONECT C4 3 C3 C5 H9 CONECT C5 3 C4 C6 H10 CONECT C6 3 C1 C5 H11 CONECT N1 2 C1 C9 CONECT N2 3 C14 C15 C20 CONECT C17 3 C12 C18 F1 CONECT C18 3 C14 C17 H12 CONECT O1 2 C19 H13 CONECT N3 3 C21 C22 H14 CONECT C23 3 C22 C24 H15 CONECT O2 1 C21 CONECT O3 1 C19 CONECT C25 4 C12 H16 H17 H18 CONECT F1 1 C17 CONECT H1 1 C3 CONECT H2 1 C8 CONECT H4 1 C11 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C22 CONECT H8 1 C24 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C18 CONECT H13 1 O1 CONECT H14 1 N3 CONECT H15 1 C23 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C25 CONECT CL1 1 C9 END HET 2F3 50 HETNAM 2F3 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-( HETNAM 2 2F3 2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic a HETNAM 3 2F3 cid FORMUL 2F3 C25 H17 Cl1 F1 N3 O3 RESIDUE 2F4 51 CONECT C01 4 N02 H1 H2 H3 CONECT N02 3 C01 C03 H4 CONECT C03 3 N02 C04 N08 CONECT C04 3 C03 C05 H5 CONECT C05 3 C04 C06 C09 CONECT C06 3 C05 C07 H6 CONECT C07 3 C06 N08 H7 CONECT N08 2 C03 C07 CONECT C09 3 C05 C10 C14 CONECT C10 3 C09 C11 H8 CONECT C11 3 C10 C12 H9 CONECT C12 3 C11 N13 H10 CONECT N13 2 C12 C14 CONECT C14 3 C09 N13 O15 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 C33 CONECT C17 3 C16 C18 H11 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 N20 C32 CONECT N20 3 C19 C21 H13 CONECT C21 3 N20 N22 N31 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 C30 CONECT C24 3 C23 C25 H15 CONECT C25 3 C24 C26 H16 CONECT C26 3 C25 F27 C28 CONECT F27 1 C26 CONECT C28 3 C26 F29 C30 CONECT F29 1 C28 CONECT C30 3 C23 C28 N31 CONECT N31 3 C21 C30 H17 CONECT C32 3 C19 C33 H18 CONECT C33 3 C16 C32 H19 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 N02 CONECT H5 1 C04 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 N20 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 N31 CONECT H18 1 C32 CONECT H19 1 C33 END HET 2F4 51 HETNAM 2F4 2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy} HETNAM 2 2F4 -N-methyl-3,4'-bipyridin-2'-amine FORMUL 2F4 C24 H18 F2 N6 O1 RESIDUE 2F5 49 CONECT O01 1 C02 CONECT C02 3 O01 C03 C12 CONECT C03 3 C02 N04 N11 CONECT N04 3 C03 C05 H1 CONECT C05 3 N04 C06 C10 CONECT C06 3 C05 C07 H2 CONECT C07 3 C06 C08 H3 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C05 C09 N11 CONECT N11 2 C03 C10 CONECT C12 3 C02 C13 C30 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 O16 C29 CONECT O16 2 C15 C17 CONECT C17 3 O16 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H9 CONECT C20 3 C19 N21 H10 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 N23 CONECT N23 3 C22 C24 C28 CONECT C24 4 N23 C25 H11 H12 CONECT C25 4 C24 O26 H13 H14 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H15 H16 CONECT C28 4 N23 C27 H17 H18 CONECT C29 3 C15 C30 H19 CONECT C30 3 C12 C29 H20 CONECT H1 1 N04 CONECT H2 1 C06 CONECT H3 1 C07 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C30 END HET 2F5 49 HETNAM 2F5 1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl HETNAM 2 2F5 ]oxy}phenyl)methanone FORMUL 2F5 C22 H19 N5 O3 RESIDUE 2F6 22 CONECT N3 2 C2 N4 CONECT C5 4 N4 H1 H2 H3 CONECT C6 3 C7 N4 H4 CONECT C7 3 C6 C8 C2 CONECT C8 3 C7 C9 N13 CONECT C10 3 C9 N11 H5 CONECT C1 4 C2 H6 H7 H8 CONECT C2 3 N3 C7 C1 CONECT N4 3 N3 C5 C6 CONECT C9 3 C8 C10 H9 CONECT N11 3 C10 N13 H10 CONECT N13 2 C8 N11 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C9 CONECT H10 1 N11 END HET 2F6 22 HETNAM 2F6 1',3'-dimethyl-1H,1'H-3,4'-bipyrazole FORMUL 2F6 C8 H10 N4 RESIDUE 2F8 33 CONECT O6 2 C6 H1 CONECT C6 4 O6 C5 H2 H3 CONECT C5 4 C6 O5 C4 H4 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H5 CONECT O1 2 C1 CM CONECT CM 4 O1 H6 H7 H8 CONECT C2 4 C1 N2 C3 H9 CONECT N2 3 C2 C7 H10 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H11 H12 H13 CONECT C3 4 C2 O3 C4 H14 CONECT O3 2 C3 H15 CONECT C4 4 C5 C3 O4 H16 CONECT O4 2 C4 H17 CONECT H1 1 O6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C1 CONECT H6 1 CM CONECT H7 1 CM CONECT H8 1 CM CONECT H9 1 C2 CONECT H10 1 N2 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C3 CONECT H15 1 O3 CONECT H16 1 C4 CONECT H17 1 O4 END HET 2F8 33 HETNAM 2F8 methyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside FORMUL 2F8 C9 H17 N1 O6 RESIDUE 2FA 32 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 F N1 CONECT F 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' END HET 2FA 32 HETSYN 2FA 2-FLUOROADENOSINE HETNAM 2FA 2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHY HETNAM 2 2FA DRO-FURAN-3,4-DIOL FORMUL 2FA C10 H12 F1 N5 O4 RESIDUE 2FB 49 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 N3 S6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 S6 C7 CONECT S6 2 C2 C5 CONECT C7 4 C5 N8 C11 C19 CONECT N8 2 C7 C9 CONECT C9 3 C4 N8 N10 CONECT N10 3 C9 H101 H102 CONECT C11 3 C7 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 2 C14 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C19 3 C7 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H24 CONECT C25 3 C23 C26 C30 CONECT C26 3 C25 N27 H26 CONECT N27 2 C26 C28 CONECT C28 3 N27 N29 H28 CONECT N29 2 C28 C30 CONECT C30 3 C25 N29 H30 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H28 1 C28 END HET 2FB 49 HETNAM 2FB (6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylph HETNAM 2 2FB enyl)pyrrolo[3,4-d][1,3]thiazol-4-amine FORMUL 2FB C23 H19 N5 O1 S1 RESIDUE 2FC 57 CONECT C4 3 C2 C9 H1 CONECT C5 3 C3 C9 H2 CONECT C6 3 C7 C10 H3 CONECT C7 3 C6 C12 H4 CONECT C8 3 C11 C12 H5 CONECT C10 3 C6 C15 C11 CONECT C13 3 C9 N27 O28 CONECT C15 4 C10 C16 H6 H7 CONECT C17 4 C22 C16 H8 H9 CONECT C20 4 C18 N25 H10 H11 CONECT C21 4 C19 N25 H12 H13 CONECT C22 4 C17 C11 N27 H14 CONECT C1 3 C2 C3 H15 CONECT C2 3 C4 C1 H16 CONECT C3 3 C5 C1 H17 CONECT C9 3 C4 C5 C13 CONECT C11 3 C8 C10 C22 CONECT C12 3 C7 C8 N26 CONECT C14 3 N24 N26 O29 CONECT C16 4 C15 C17 H18 H19 CONECT C18 4 C20 N24 H20 H21 CONECT C19 4 C21 N24 H22 H23 CONECT C23 4 N25 H24 H25 H26 CONECT N24 3 C14 C18 C19 CONECT N25 3 C20 C21 C23 CONECT N26 3 C12 C14 H28 CONECT N27 3 C13 C22 H29 CONECT O28 1 C13 CONECT O29 1 C14 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C1 CONECT H16 1 C2 CONECT H17 1 C3 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H28 1 N26 CONECT H29 1 N27 END HET 2FC 57 HETNAM 2FC N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2 HETNAM 2 2FC -yl]-4-methylpiperazine-1-carboxamide FORMUL 2FC C23 H28 N4 O2 RESIDUE 2FD 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 F N1 CONECT F 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET 2FD 31 HETSYN 2FD 2-FLUORO-2'-DEOXYADENOSINE HETNAM 2FD 5-(6-AMINO-2-FLUORO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHY HETNAM 2 2FD DRO-FURAN-3-OL FORMUL 2FD C10 H12 F1 N5 O3 RESIDUE 2FE 38 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT F1' 1 C2' CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 C10 CONECT C6 3 C5 N1 N6 CONECT C10 3 N1 C11 H10 CONECT C11 3 C10 N6 H11 CONECT N6 2 C6 C11 CONECT C2' 4 F1' C1' C3' H2' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO3P 1 O3P CONECT HO2P 1 O2P CONECT H8 1 C8 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2FE 38 HETSYN 2FE 3-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos HETSYN 2 2FE yl)-3H-imidazo[2,1-i]purine HETNAM 2FE 2'-fluoro-2'-deoxy-1,N6-ethenoadenine FORMUL 2FE C12 H13 F1 N5 O6 P1 RESIDUE 2FF 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C30 CONECT O13 2 C3 C8 CONECT C8 4 O13 C7 H81 H82 CONECT C7 4 C2 C8 C10 C14 CONECT C10 4 C7 C11 H101 H102 CONECT C11 4 C10 N22 H111 H112 CONECT N22 3 C11 C13 C15 CONECT C13 4 N22 C14 H131 H132 CONECT C14 4 C7 C13 H141 H142 CONECT C15 3 N22 C32 O61 CONECT C32 3 C15 O35 C20 CONECT O35 2 C32 C18 CONECT C18 3 O35 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C32 C19 H20 CONECT C21 2 C18 C22 CONECT C22 2 C21 C46 CONECT C46 3 C22 C24 C28 CONECT C24 3 C46 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C46 C27 H28 CONECT O61 1 C15 CONECT C30 4 C6 N64 H301 H302 CONECT N64 3 C30 H641 H642 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H641 1 N64 CONECT H642 1 N64 END HET 2FF 55 HETNAM 2FF (5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1 HETNAM 2 2FF '-yl)(5-(phenylethynyl)furan-2-yl)methanone FORMUL 2FF C26 H24 N2 O3 RESIDUE 2FG 23 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET 2FG 23 HETNAM 2FG 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE FORMUL 2FG C6 H11 F1 O5 RESIDUE 2FH 85 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D CG CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H1A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT CG 3 CHA CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O2A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET 2FH 85 HETNAM 2FH 2-PHENYLHEME FORMUL 2FH C40 H36 Fe1 N4 O4 2+ RESIDUE 2FI 35 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT F1' 1 C2' CONECT C2' 4 F1' C1' C3' H2' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO3P 1 O3P CONECT HO2P 1 O2P CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2FI 35 HETSYN 2FI 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos HETSYN 2 2FI yl)-1,9-dihydro-6H-purin-6-one HETNAM 2FI 2'-fluoro-2'-deoxyinosine FORMUL 2FI C10 H12 F1 N4 O7 P1 RESIDUE 2FJ 124 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 C5 RU1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C7 C11 RU1 CONECT C3 3 C2 C4 H3 CONECT N3 3 C13 C17 RU1 CONECT C4 3 C3 C5 C6 CONECT N4 3 C18 C22 RU1 CONECT C5 3 N1 C4 C11 CONECT N5 3 C23 C27 RU1 CONECT C6 3 C4 N8 C12 CONECT N6 3 C28 C32 RU1 CONECT C7 3 N2 C8 H4 CONECT N7 3 C33 C37 RU2 CONECT C8 3 C7 C9 H5 CONECT N8 2 C6 C38 CONECT C9 3 C8 C10 H6 CONECT N9 3 C39 C43 RU2 CONECT C10 3 C9 C11 C12 CONECT N10 2 C12 C44 CONECT C11 3 N2 C5 C10 CONECT N11 3 C45 C49 RU2 CONECT C12 3 C6 C10 N10 CONECT N12 3 C50 C54 RU2 CONECT C13 3 N3 C14 H7 CONECT N13 3 C55 C59 RU2 CONECT C14 3 C13 C15 H8 CONECT N14 3 C60 C64 RU2 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 H10 CONECT C17 3 N3 C16 C22 CONECT C18 3 N4 C19 H11 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 N4 C17 C21 CONECT C23 3 N5 C24 H15 CONECT C24 3 C23 C25 H16 CONECT C25 3 C24 C26 H17 CONECT C26 3 C25 C27 H18 CONECT C27 3 N5 C26 C32 CONECT C28 3 N6 C29 H19 CONECT C29 3 C28 C30 H20 CONECT C30 3 C29 C31 H21 CONECT C31 3 C30 C32 H22 CONECT C32 3 N6 C27 C31 CONECT C33 3 N7 C34 H23 CONECT C34 3 C33 C35 H24 CONECT C35 3 C34 C36 H25 CONECT C36 3 C35 C37 C38 CONECT C37 3 N7 C36 C43 CONECT C38 3 N8 C36 C44 CONECT C39 3 N9 C40 H26 CONECT C40 3 C39 C41 H27 CONECT C41 3 C40 C42 H28 CONECT C42 3 C41 C43 C44 CONECT C43 3 N9 C37 C42 CONECT C44 3 N10 C38 C42 CONECT C45 3 N11 C46 H29 CONECT C46 3 C45 C47 H30 CONECT C47 3 C46 C48 H31 CONECT C48 3 C47 C49 H32 CONECT C49 3 N11 C48 C54 CONECT C50 3 N12 C51 H33 CONECT C51 3 C50 C52 H34 CONECT C52 3 C51 C53 H35 CONECT C53 3 C52 C54 H36 CONECT C54 3 N12 C49 C53 CONECT C55 3 N13 C56 H37 CONECT C56 3 C55 C57 H38 CONECT C57 3 C56 C58 H39 CONECT C58 3 C57 C59 H40 CONECT C59 3 N13 C58 C64 CONECT C60 3 N14 C61 H41 CONECT C61 3 C60 C62 H42 CONECT C62 3 C61 C63 H43 CONECT C63 3 C62 C64 H44 CONECT C64 3 N14 C59 C63 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C28 CONECT H20 1 C29 CONECT H21 1 C30 CONECT H22 1 C31 CONECT H23 1 C33 CONECT H24 1 C34 CONECT H25 1 C35 CONECT H26 1 C39 CONECT H27 1 C40 CONECT H28 1 C41 CONECT H29 1 C45 CONECT H30 1 C46 CONECT H31 1 C47 CONECT H32 1 C48 CONECT H33 1 C50 CONECT H34 1 C51 CONECT H35 1 C52 CONECT H36 1 C53 CONECT H37 1 C55 CONECT H38 1 C56 CONECT H39 1 C57 CONECT H40 1 C58 CONECT H41 1 C60 CONECT H42 1 C61 CONECT H43 1 C62 CONECT H44 1 C63 CONECT H11 1 C18 END HET 2FJ 124 HETNAM 2FJ tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapy HETNAM 2 2FJ rido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kap HETNAM 3 2FJ pa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) L e HETNAM 4 2FJ nantiomer FORMUL 2FJ C64 H44 N14 Ru2 4+ RESIDUE 2FK 2 CONECT O1 1 O2 CONECT O2 1 O1 END HET 2FK 2 HETNAM 2FK SUPEROXO ION FORMUL 2FK O2 1- RESIDUE 2FL 44 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C4' CONECT F2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET 2FL 44 HETSYN 2FL 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSYL-BETA-D-GLUCOPY HETSYN 2 2FL RANOSE HETNAM 2FL 2-FLUORO-2-DEOXY-LACTOSE FORMUL 2FL C12 H21 F1 O10 RESIDUE 2FM 20 CONECT O 2 C HO CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD FZ1 FZ2 HE CONECT FZ1 1 CE CONECT FZ2 1 CE CONECT HO 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE 1 CE END HET 2FM 20 HETSYN 2FM DIFLUOROMETHIONINE HETNAM 2FM S-(DIFLUOROMETHYL)HOMOCYSTEINE FORMUL 2FM C5 H9 F2 N1 O2 S1 RESIDUE 2FN 89 CONECT C2 3 C4 S3 CL1 CONECT C4 3 C2 C5 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 S3 CONECT O8 2 C7 N9 CONECT C7 3 C6 O8 C10 CONECT O31 1 C21 CONECT C21 3 O31 C22 N20 CONECT C22 4 C21 C30 C23 H3 CONECT C30 4 C22 C29 H4 H5 CONECT C29 4 C30 N25 H6 H7 CONECT N25 3 C29 C26 C24 CONECT C26 4 N25 C28 C27 H9 CONECT C28 4 C26 H10 H11 H12 CONECT C27 4 C26 H13 H14 H15 CONECT C24 4 N25 C23 H16 H17 CONECT C23 4 C22 C24 H18 H19 CONECT N20 3 C21 C19 H20 CONECT C19 3 N20 C14 C18 CONECT C14 3 C19 O13 C15 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H21 H22 CONECT C11 3 C12 N9 C10 CONECT N9 2 O8 C11 CONECT C10 3 C7 C11 H23 CONECT S3 2 C2 C6 CONECT CL1 1 C2 CONECT C18 3 C19 C17 O32 CONECT C17 3 C18 C16 H24 CONECT C16 3 C17 C15 H25 CONECT C15 3 C14 C16 H26 CONECT O32 2 C18 C33 CONECT C33 4 O32 C34 H27 H28 CONECT C34 4 C33 C35 H29 H30 CONECT C35 4 C34 O36 H31 H32 CONECT O36 2 C35 C37 CONECT C37 4 O36 C46 O38 H33 CONECT C46 4 C37 O47 C44 H34 CONECT O47 2 C46 H35 CONECT C44 4 C46 O45 C42 H36 CONECT O45 2 C44 H37 CONECT C42 4 C44 O42 C39 H38 CONECT O42 2 C42 H39 CONECT C39 4 C42 O38 C40 H40 CONECT O38 2 C37 C39 CONECT C40 4 C39 O41 H41 H42 CONECT O41 2 C40 H43 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C22 CONECT H4 1 C30 CONECT H5 1 C30 CONECT H6 1 C29 CONECT H7 1 C29 CONECT H9 1 C26 CONECT H10 1 C28 CONECT H11 1 C28 CONECT H12 1 C28 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 N20 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C10 CONECT H24 1 C17 CONECT H25 1 C16 CONECT H26 1 C15 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C34 CONECT H30 1 C34 CONECT H31 1 C35 CONECT H32 1 C35 CONECT H33 1 C37 CONECT H34 1 C46 CONECT H35 1 O47 CONECT H36 1 C44 CONECT H37 1 O45 CONECT H38 1 C42 CONECT H39 1 O42 CONECT H40 1 C39 CONECT H41 1 C40 CONECT H42 1 C40 CONECT H43 1 O41 END HET 2FN 89 HETNAM 2FN N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methox HETNAM 2 2FN y}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(pr HETNAM 3 2FN opan-2-yl)piperidine-4-carboxamide FORMUL 2FN C32 H42 Cl1 N3 O10 S1 RESIDUE 2FP 34 CONECT P6 4 O6 O61 O62 O63 CONECT O6 2 P6 C6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 4 C2 O1 H11 H12A CONECT O1 2 C1 P1 CONECT O61 2 P6 HO61 CONECT O62 2 P6 HO62 CONECT O63 1 P6 CONECT P1 4 O1 O11 O12 O13 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O13 2 P1 H13 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT HO61 1 O61 CONECT HO62 1 O62 CONECT H12 1 O12 CONECT H13 1 O13 END HET 2FP 34 HETNAM 2FP 1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM) FORMUL 2FP C6 H14 O12 P2 RESIDUE 2FQ 24 CONECT O 1 C6 CONECT C6 3 O C5 N1 CONECT C5 3 C6 N3 C4 CONECT N3 3 C5 H1 H2 CONECT C4 3 C5 C3 H3 CONECT N1 3 C6 C8 C7 CONECT C8 4 N1 H4 H5 H6 CONECT C7 3 N1 C3 N2 CONECT C3 3 C4 C7 C2 CONECT C2 3 C3 N H7 CONECT N 2 C2 C1 CONECT N2 2 C7 C1 CONECT C1 3 N N2 C CONECT C 4 C1 H8 H9 H10 CONECT H1 1 N3 CONECT H2 1 N3 CONECT H3 1 C4 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C2 CONECT H8 1 C CONECT H9 1 C CONECT H10 1 C END HET 2FQ 24 HETNAM 2FQ 6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one FORMUL 2FQ C9 H10 N4 O1 RESIDUE 2FR 55 CONECT C30 3 C25 C29 H30 CONECT C28 3 C27 C29 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C24 4 C23 H24 H24A H24B CONECT C23 4 C24 N7 C25 H23 CONECT N21 3 C20 HN21 HN2A CONECT C16 3 C17 C15 C18 CONECT C17 3 C16 C12 H17 CONECT C20 3 N21 O22 C19 CONECT C15 3 C16 C14 H15 CONECT C12 3 C17 C13 N8 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C11 4 C10 H11 H11A H11B CONECT C10 3 C11 C5 N9 CONECT C4 3 C5 C3 N8 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 N1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 N7 CONECT O22 1 C20 CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C16 C19 H18 H18A CONECT N8 3 C12 C4 N9 CONECT N9 2 C10 N8 CONECT N1 2 C6 C2 CONECT N7 3 C23 C2 HN7 CONECT C25 3 C30 C26 C23 CONECT C29 3 C30 C28 H29 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H23 1 C23 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN7 1 N7 CONECT H29 1 C29 END HET 2FR 55 HETSYN 2FR 3-{3-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]p HETSYN 2 2FR yridin-1-yl]-phenyl}-propionamide HETNAM 2FR 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazol HETNAM 2 2FR o[4,3-c]pyridin-1-yl)phenyl]propanamide FORMUL 2FR C24 H25 N5 O1 RESIDUE 2FS 60 CONECT C2 3 C4 O1 O3 CONECT C4 4 C2 C6 C10 H1 CONECT C6 4 C4 C7 H2 H3 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 H6 H7 CONECT C9 4 C8 C10 H8 H9 CONECT C12 3 O13 C10 N14 CONECT O13 1 C12 CONECT C16 4 C15 C17 H10 H11 CONECT C18 3 C19 C17 C23 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 C17 H15 CONECT C27 4 C28 N26 H16 H17 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H18 CONECT C30 3 C29 C31 H19 CONECT C31 3 C30 C32 H20 CONECT C32 3 C31 C33 H21 CONECT O1 2 C2 H22 CONECT O3 1 C2 CONECT C10 4 C4 C9 C12 H23 CONECT N14 3 C12 C15 C23 CONECT C15 4 C16 N14 H24 H25 CONECT C17 3 C16 C18 C22 CONECT C23 4 C18 N14 C25 H26 CONECT C25 4 C23 N26 H27 H28 CONECT N26 3 C27 C25 C34 CONECT C33 3 C28 C32 C34 CONECT C34 3 N26 C33 O35 CONECT O35 1 C34 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C29 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C32 CONECT H22 1 O1 CONECT H23 1 C10 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C23 CONECT H27 1 C25 CONECT H28 1 C25 END HET 2FS 60 HETNAM 2FS (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl HETNAM 2 2FS )methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclo HETNAM 3 2FS hexanecarboxylic acid FORMUL 2FS C26 H28 N2 O4 RESIDUE 2FT 17 CONECT O01 2 C02 HO01 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 C05 H04 H04A CONECT C05 4 C04 C06 H05 H05A CONECT C06 4 C05 F07 F08 C09 CONECT F07 1 C06 CONECT F08 1 C06 CONECT C09 3 C06 O10 O11 CONECT O10 1 C09 CONECT O11 2 C09 HO11 CONECT HO01 1 O01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT HO11 1 O11 END HET 2FT 17 HETNAM 2FT 2,2-difluoropentanedioic acid FORMUL 2FT C5 H6 F2 O4 RESIDUE 2FU 10 CONECT C1 3 C2 C5 H1 CONECT O3 1 C2 CONECT C2 3 C1 O3 H2 CONECT C7 3 C5 O8 H7 CONECT C5 3 C1 C7 H5 CONECT O8 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H5 1 C5 END HET 2FU 10 HETNAM 2FU BUT-2-ENEDIAL FORMUL 2FU C4 H4 O2 RESIDUE 2FX 21 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C13 CONECT O3 1 C2 CONECT C4 3 C5 S12 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 S12 CONECT S12 2 C4 C11 CONECT C13 4 C2 C4 H13 H13A CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 END HET 2FX 21 HETNAM 2FX 1-benzothiophen-2-ylacetic acid FORMUL 2FX C10 H8 O2 S1 RESIDUE 2FY 22 CONECT C5 3 C4 C10 O8 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 O2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C10 H1 CONECT C6 3 O1 C9 C10 CONECT C7 4 C9 H71C H72C H73C CONECT O1 1 C6 CONECT O2 2 C3 HA CONECT C9 4 C6 C7 H91C H92C CONECT C10 3 C5 C1 C6 CONECT O8 2 C5 H8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HA 1 O2 CONECT H8 1 O8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 END HET 2FY 22 HETNAM 2FY 1-(2,4-DIHYDROXY-PHENYL)-PROPAN-1-ONE FORMUL 2FY C9 H10 O3 RESIDUE 2FZ 64 CONECT C7 3 C9 C10 H1 CONECT C6 3 C2 C12 H2 CONECT C1 3 C5 C8 H3 CONECT C5 3 C1 C12 H4 CONECT C4 3 C3 C11 H5 CONECT C3 3 C4 C10 H6 CONECT C2 3 C6 C8 H7 CONECT C8 3 C1 C2 C13 CONECT C9 3 C7 C11 C22 CONECT C10 3 C7 C3 N26 CONECT C11 3 C4 C9 O32 CONECT C12 3 C6 C5 F35 CONECT C13 3 C8 N28 O30 CONECT C14 3 N29 O31 O34 CONECT C15 4 C17 N26 H8 H9 CONECT C16 4 C18 N26 H10 H11 CONECT C17 4 C15 N27 H12 H13 CONECT C18 4 C16 N27 H14 H15 CONECT C19 4 C23 O33 H16 H17 CONECT C20 4 C23 O33 H18 H19 CONECT C21 4 C24 O32 H20 H21 CONECT C22 4 C9 C24 N28 H22 CONECT C23 4 C19 C20 N27 H23 CONECT C24 4 C21 C22 O34 H24 CONECT C25 4 N29 H25 H26 H27 CONECT N26 3 C10 C15 C16 CONECT N27 3 C17 C18 C23 CONECT N28 3 C13 C22 H29 CONECT N29 3 C14 C25 H30 CONECT O30 1 C13 CONECT O31 1 C14 CONECT O32 2 C11 C21 CONECT O33 2 C19 C20 CONECT O34 2 C14 C24 CONECT F35 1 C12 CONECT H1 1 C7 CONECT H2 1 C6 CONECT H3 1 C1 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C2 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H29 1 N28 CONECT H30 1 N29 END HET 2FZ 64 HETNAM 2FZ (3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)pi HETNAM 2 2FZ perazin-1-yl]-3,4-dihydro-2H-chromen-3-yl methylcarbama HETNAM 3 2FZ te FORMUL 2FZ C25 H29 F1 N4 O5 RESIDUE 2G0 83 CONECT C1 4 C2 O5 C7 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT C7 4 C1 C8 H7 H7A CONECT C8 3 C7 O6 N1 CONECT O6 1 C8 CONECT N1 3 C8 C9 HN1 CONECT C9 4 N1 C10 C11 H9 CONECT C10 3 C9 O7 N3 CONECT O7 1 C10 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 N2 H14 H14A CONECT N2 3 C14 HN2 HN2A CONECT N3 3 C10 C15 C19 CONECT C15 4 N3 C16 C17 H15 CONECT C16 3 C15 O8 N4 CONECT O8 1 C16 CONECT C17 4 C15 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 N3 C18 H19 H19A CONECT N4 3 C16 C20 HN4 CONECT C20 4 N4 C21 C22 H20 CONECT C21 3 C20 O9 N5 CONECT O9 1 C21 CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H24 H24A H24B CONECT C25 4 C23 H25 H25A H25B CONECT N5 3 C21 HN5 HN5A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN4 1 N4 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET 2G0 83 HETNAM 2G0 (2S)-1-[(2S)-6-amino-2-({[(2S,3S,4R,5S,6S)-3,4,5-trihyd HETNAM 2 2G0 roxy-6-methyltetrahydro-2H-pyran-2-yl]acetyl}amino)hexa HETNAM 3 2G0 noyl]-N-[(1S)-1-carbamoyl-3-methylbutyl]pyrrolidine-2-c HETNAM 4 2G0 arboxamide FORMUL 2G0 C25 H45 N5 O8 RESIDUE 2G1 35 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 N03 S06 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 C07 CONECT C05 3 C04 S06 H4 CONECT S06 2 C02 C05 CONECT C07 3 C04 C08 C12 CONECT C08 3 C07 C09 H5 CONECT C09 3 C08 C10 H6 CONECT C10 3 C09 C11 S13 CONECT C11 3 C10 C12 H7 CONECT C12 3 C07 C11 H8 CONECT S13 4 C10 O14 O15 N16 CONECT O14 1 S13 CONECT O15 1 S13 CONECT N16 3 S13 C17 H9 CONECT C17 4 N16 C18 H10 H11 CONECT C18 4 C17 C19 H12 H13 CONECT C19 4 C18 F20 F21 F22 CONECT F20 1 C19 CONECT F21 1 C19 CONECT F22 1 C19 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C05 CONECT H5 1 C08 CONECT H6 1 C09 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 N16 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C18 END HET 2G1 35 HETNAM 2G1 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl) HETNAM 2 2G1 benzenesulfonamide FORMUL 2G1 C13 H13 F3 N2 O2 S2 RESIDUE 2G3 22 CONECT N24 3 C25 H12 H2 CONECT C25 4 N24 C26 H13 H14 CONECT C26 4 C25 C27 H15 H16 CONECT C27 4 C26 C28 C30 C29 CONECT C28 4 C27 H17 H18 H19 CONECT C30 4 C27 H20 H21 H22 CONECT C29 4 C27 H23 H24 H25 CONECT H12 1 N24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C28 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H2 1 N24 END HET 2G3 22 HETNAM 2G3 3,3-dimethylbutan-1-amine FORMUL 2G3 C6 H15 N1 RESIDUE 2G6 66 CONECT C7 4 C6 O8 H29 H30 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H31 CONECT C2 3 C1 C3 H32 CONECT C3 3 C2 C4 H33 CONECT C4 3 C3 C5 H34 CONECT C5 3 C6 C4 H35 CONECT C9 3 O10 O8 N11 CONECT O10 1 C9 CONECT O8 2 C7 C9 CONECT N11 3 C9 C12 H36 CONECT C12 4 N11 P13 H27 H28 CONECT P13 4 C12 O14 O15 N16 CONECT O14 1 P13 CONECT O15 2 P13 H26 CONECT N16 3 P13 C17 H1 CONECT C17 4 N16 C22 C18 H2 CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT C18 4 C17 C19 H3 H4 CONECT C19 4 C18 C20 C21 H5 CONECT C20 4 C19 H6 H7 H8 CONECT C21 4 C19 H9 H10 H11 CONECT N24 3 C22 C25 H12 CONECT C25 4 N24 C26 H13 H14 CONECT C26 4 C25 C27 H15 H16 CONECT C27 4 C26 C28 C30 C29 CONECT C28 4 C27 H23 H24 H25 CONECT C30 4 C27 H20 H21 H22 CONECT C29 4 C27 H17 H18 H19 CONECT H29 1 C7 CONECT H30 1 C7 CONECT H31 1 C1 CONECT H32 1 C2 CONECT H33 1 C3 CONECT H34 1 C4 CONECT H35 1 C5 CONECT H36 1 N11 CONECT H27 1 C12 CONECT H28 1 C12 CONECT H26 1 O15 CONECT H1 1 N16 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 N24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H19 1 C29 END HET 2G6 66 HETSYN 2G6 N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy) HETSYN 2 2G6 phosphoryl]-N-(3,3-dimethylbutyl)-L-leucinamide HETNAM 2G6 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-((3,3-d HETNAM 2 2G6 imethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)phosphona HETNAM 3 2G6 midic acid FORMUL 2G6 C21 H36 N3 O5 P1 RESIDUE 2G7 60 CONECT C7 4 C6 O8 H25 H26 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H27 CONECT C2 3 C1 C3 H28 CONECT C3 3 C2 C4 H29 CONECT C4 3 C3 C5 H30 CONECT C5 3 C6 C4 H31 CONECT C9 3 O10 O8 N11 CONECT O10 1 C9 CONECT O8 2 C7 C9 CONECT N11 3 C9 C12 H32 CONECT C12 4 N11 P13 H23 H24 CONECT P13 4 C12 O14 O15 N16 CONECT O14 1 P13 CONECT O15 2 P13 H22 CONECT N16 3 P13 C17 H1 CONECT C17 4 N16 C22 C18 H2 CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT C18 4 C17 C19 H3 H4 CONECT C19 4 C18 C20 C21 H5 CONECT C20 4 C19 H6 H7 H8 CONECT C21 4 C19 H9 H10 H11 CONECT C28 4 C26 H19 H20 H21 CONECT C26 4 C28 C29 C25 H15 CONECT C29 4 C26 H16 H17 H18 CONECT C25 4 C26 N24 H13 H14 CONECT N24 3 C22 C25 H12 CONECT H25 1 C7 CONECT H26 1 C7 CONECT H27 1 C1 CONECT H28 1 C2 CONECT H29 1 C3 CONECT H30 1 C4 CONECT H31 1 C5 CONECT H32 1 N11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H22 1 O15 CONECT H1 1 N16 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H15 1 C26 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H12 1 N24 END HET 2G7 60 HETSYN 2G7 N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy) HETSYN 2 2G7 phosphoryl]-N-(2-methylpropyl)-L-leucinamide HETNAM 2G7 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-(isobut HETNAM 2 2G7 ylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid FORMUL 2G7 C19 H32 N3 O5 P1 RESIDUE 2G8 57 CONECT C7 4 C6 O8 H23 H24 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H25 CONECT C2 3 C1 C3 H26 CONECT C3 3 C2 C4 H27 CONECT C4 3 C3 C5 H28 CONECT C5 3 C6 C4 H29 CONECT C9 3 O10 O8 N11 CONECT O10 1 C9 CONECT O8 2 C7 C9 CONECT N11 3 C9 C12 H30 CONECT C12 4 N11 P13 H21 H22 CONECT P13 4 C12 O14 O15 N16 CONECT O14 1 P13 CONECT O15 2 P13 H20 CONECT N16 3 P13 C17 H1 CONECT C17 4 N16 C22 C18 H2 CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT C18 4 C17 C19 H3 H4 CONECT C19 4 C18 C20 C21 H5 CONECT C20 4 C19 H6 H7 H8 CONECT C21 4 C19 H9 H10 H11 CONECT C29 4 C26 H17 H18 H19 CONECT C26 4 C29 C25 H15 H16 CONECT C25 4 C26 N24 H13 H14 CONECT N24 3 C22 C25 H12 CONECT H23 1 C7 CONECT H24 1 C7 CONECT H25 1 C1 CONECT H26 1 C2 CONECT H27 1 C3 CONECT H28 1 C4 CONECT H29 1 C5 CONECT H30 1 N11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H20 1 O15 CONECT H1 1 N16 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H12 1 N24 END HET 2G8 57 HETSYN 2G8 N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy) HETSYN 2 2G8 phosphoryl]-N-propyl-L-leucinamide HETNAM 2G8 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl- HETNAM 2 2G8 1-oxo-1-(propylamino)pentan-2-yl)phosphonamidic acid FORMUL 2G8 C18 H30 N3 O5 P1 RESIDUE 2G9 63 CONECT C7 4 C6 O8 H27 H28 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H29 CONECT C2 3 C1 C3 H30 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H32 CONECT C5 3 C6 C4 H33 CONECT C9 3 O10 O8 N11 CONECT O10 1 C9 CONECT O8 2 C7 C9 CONECT N11 3 C9 C12 H34 CONECT C12 4 N11 P13 H25 H26 CONECT P13 4 C12 O14 O15 N16 CONECT O14 1 P13 CONECT O15 2 P13 H24 CONECT N16 3 P13 C17 H1 CONECT C17 4 N16 C22 C18 H2 CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT C18 4 C17 C19 H3 H4 CONECT C19 4 C18 C20 C21 H5 CONECT C20 4 C19 H6 H7 H8 CONECT C21 4 C19 H9 H10 H11 CONECT N24 3 C22 C25 H12 CONECT C25 4 N24 C26 H13 H14 CONECT C26 4 C25 C28 C27 H15 CONECT C28 4 C26 C29 H19 H20 CONECT C27 4 C26 H16 H17 H18 CONECT C29 4 C28 H21 H22 H23 CONECT H27 1 C7 CONECT H28 1 C7 CONECT H29 1 C1 CONECT H30 1 C2 CONECT H31 1 C3 CONECT H32 1 C4 CONECT H33 1 C5 CONECT H34 1 N11 CONECT H25 1 C12 CONECT H26 1 C12 CONECT H24 1 O15 CONECT H1 1 N16 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 N24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C29 END HET 2G9 63 HETSYN 2G9 N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy) HETSYN 2 2G9 phosphoryl]-N-[(2S)-2-methylbutyl]-L-leucinamide HETNAM 2G9 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl- HETNAM 2 2G9 1-(((S)-2-methylbutyl)amino)-1-oxopentan- 2-yl)phosphon HETNAM 3 2G9 amidic acid FORMUL 2G9 C20 H34 N3 O5 P1 RESIDUE 2GA 25 CONECT C14 4 C10 H141 H142 H143 CONECT C10 3 C14 N4 C1 CONECT N4 3 C10 N8 H4 CONECT N8 2 N4 C9 CONECT C9 3 N8 C13 C1 CONECT C13 4 C9 H131 H132 H133 CONECT C1 3 C10 C9 S11 CONECT S11 2 C1 C2 CONECT C2 3 S11 S3 N5 CONECT S3 2 C2 C6 CONECT N5 2 C2 N7 CONECT N7 2 N5 C6 CONECT C6 3 S3 N7 S12 CONECT S12 2 C6 C15 CONECT C15 4 S12 H151 H152 H153 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H4 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 2GA 25 HETNAM 2GA 2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULF HETNAM 2 2GA ANYL-1,3,4-THIADIAZOLE FORMUL 2GA C8 H10 N4 S3 RESIDUE 2GC 64 CONECT C7 4 C6 O8 H16 H17 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H18 CONECT C2 3 C1 C3 H19 CONECT C3 3 C2 C4 H20 CONECT C4 3 C3 C5 H21 CONECT C5 3 C6 C4 H22 CONECT C9 3 O10 O8 N11 CONECT O10 1 C9 CONECT O8 2 C7 C9 CONECT N11 3 C9 C12 H32 CONECT C12 4 N11 P13 H14 H15 CONECT P13 4 C12 O14 O15 N16 CONECT O14 1 P13 CONECT O15 2 P13 H13 CONECT N16 3 P13 C17 H1 CONECT C17 4 N16 C22 C18 H2 CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT C18 4 C17 C19 H3 H4 CONECT C19 4 C18 C20 C21 H5 CONECT C20 4 C19 H6 H7 H8 CONECT C21 4 C19 H9 H10 H11 CONECT C27 3 C32 C28 C26 CONECT C32 3 C27 C31 H31 CONECT C31 3 C32 C30 H30 CONECT C30 3 C31 C29 H29 CONECT C29 3 C30 C28 H28 CONECT C28 3 C27 C29 H27 CONECT C26 4 C27 C25 H25 H26 CONECT C25 4 C26 N24 H23 H24 CONECT N24 3 C22 C25 H12 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C1 CONECT H19 1 C2 CONECT H20 1 C3 CONECT H21 1 C4 CONECT H22 1 C5 CONECT H32 1 N11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H13 1 O15 CONECT H1 1 N16 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H31 1 C32 CONECT H30 1 C31 CONECT H29 1 C30 CONECT H28 1 C29 CONECT H27 1 C28 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H12 1 N24 END HET 2GC 64 HETSYN 2GC N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy) HETSYN 2 2GC phosphoryl]-N-(2-phenylethyl)-L-leucinamide HETNAM 2GC P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl- HETNAM 2 2GC 1-oxo-1-(phenethylamino)pentan-2-yl)phosphonamidic acid FORMUL 2GC C23 H32 N3 O5 P1 RESIDUE 2GD 27 CONECT C13 3 C04 C14 H1 CONECT N01 3 C02 H2 H3 CONECT C02 3 N01 N03 N17 CONECT N03 2 C02 C04 CONECT C04 3 C13 N03 C05 CONECT C05 3 C04 C06 C11 CONECT C06 3 C05 C07 H4 CONECT C07 3 C06 C08 H5 CONECT C08 3 C07 C09 H6 CONECT C09 3 C08 CL1 C11 CONECT CL1 1 C09 CONECT C11 3 C05 C09 CL2 CONECT CL2 1 C11 CONECT C14 3 C13 N15 N17 CONECT N15 3 C14 C16 H13 CONECT C16 4 N15 H14 H15 H16 CONECT N17 2 C02 C14 CONECT H1 1 C13 CONECT H2 1 N01 CONECT H3 1 N01 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H13 1 N15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C16 END HET 2GD 27 HETNAM 2GD 6-(2,3-dichlorophenyl)-N~4~-methylpyrimidine-2,4-diamin HETNAM 2 2GD e FORMUL 2GD C11 H10 Cl2 N4 RESIDUE 2GE 31 CONECT C13 3 C04 C14 H1 CONECT C17 4 C16 C18 H2 H3 CONECT N01 3 C02 H4 H5 CONECT C02 3 N01 N03 N19 CONECT N03 2 C02 C04 CONECT C04 3 C13 N03 C05 CONECT C05 3 C04 C06 C11 CONECT C06 3 C05 C07 H6 CONECT C07 3 C06 C08 H7 CONECT C08 3 C07 C09 H8 CONECT C09 3 C08 CL1 C11 CONECT CL1 1 C09 CONECT C11 3 C05 C09 CL2 CONECT CL2 1 C11 CONECT C14 3 C13 N15 N19 CONECT N15 3 C14 C16 H9 CONECT C16 4 C17 N15 C18 H10 CONECT C18 4 C17 C16 H11 H12 CONECT N19 2 C02 C14 CONECT H1 1 C13 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 N01 CONECT H5 1 N01 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 N15 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C18 END HET 2GE 31 HETNAM 2GE N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-d HETNAM 2 2GE iamine FORMUL 2GE C13 H12 Cl2 N4 RESIDUE 2GF 32 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P H1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 3 C4' O3' C2' CONECT O3' 1 C3' CONECT C2' 4 C3' C1' H2'2 H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H42 H41 CONECT C5 3 C4 C6 CL CONECT C6 3 N1 C5 H6 CONECT CL 1 C5 CONECT H1 1 OP1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H2'2 1 C2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H42 1 N4 CONECT H41 1 N4 CONECT H6 1 C6 CONECT OP3 2 P H4 CONECT H4 1 OP3 END HET 2GF 32 HETSYN 2GF 5-CHLORO DEOXYCYTIDINE-5'-MONOPHOSPHATE HETNAM 2GF [(2R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1(2H)-yl)-3 HETNAM 2 2GF -oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate FORMUL 2GF C9 H11 Cl1 N3 O7 P1 RESIDUE 2GG 44 CONECT C22 4 O21 H221 H222 H223 CONECT O21 2 C22 C18 CONECT C18 3 O21 C19 C17 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C7 H20 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C7 H16 CONECT C7 3 C20 C16 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C8 N1 CONECT C8 3 C2 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C26 H10 CONECT C26 4 N10 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT N1 2 C2 O3 CONECT C4 3 C3 C6 O3 CONECT C6 3 C4 C11 C15 CONECT C11 3 C6 C12 H11 CONECT C12 3 C11 CL25 C13 CONECT CL25 1 C12 CONECT C13 3 C12 O24 C14 CONECT O24 2 C13 H24 CONECT C14 3 C13 C15 H14 CONECT C15 3 C6 C14 O23 CONECT O23 2 C15 H23 CONECT O3 2 N1 C4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H10 1 N10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H11 1 C11 CONECT H24 1 O24 CONECT H14 1 C14 CONECT H23 1 O23 END HET 2GG 44 HETNAM 2GG 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPH HETNAM 2 2GG ENYL)ISOXAZOLE-3-CARBOXAMIDE FORMUL 2GG C19 H17 Cl1 N2 O5 RESIDUE 2GH 53 CONECT OAH 2 PAX H1 CONECT PAX 4 OAH OAI OAF OAS CONECT OAI 2 PAX H2 CONECT OAF 1 PAX CONECT OAS 2 PAX CAP CONECT CAP 4 OAS CAW H3 H4 CONECT CAW 4 CAP CAB CAC CAV CONECT CAB 4 CAW H5 H6 H7 CONECT CAC 4 CAW H8 H9 H10 CONECT CAV 4 CAW OAG CAU H11 CONECT OAG 2 CAV H12 CONECT CAU 3 CAV OAE NAR CONECT OAE 1 CAU CONECT NAR 3 CAU CAN H13 CONECT CAN 4 NAR CAO H14 H15 CONECT CAO 4 CAN CAT H16 H17 CONECT CAT 3 CAO OAD NAQ CONECT OAD 1 CAT CONECT NAQ 3 CAT CAM H18 CONECT CAM 4 NAQ CAL H19 H20 CONECT CAL 4 CAM CAK H21 H22 CONECT CAK 4 CAL CAJ H23 H24 CONECT CAJ 4 CAK CAA H25 H26 CONECT CAA 4 CAJ H27 H28 H29 CONECT H1 1 OAH CONECT H2 1 OAI CONECT H3 1 CAP CONECT H4 1 CAP CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 CAV CONECT H12 1 OAG CONECT H13 1 NAR CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 NAQ CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAL CONECT H22 1 CAL CONECT H23 1 CAK CONECT H24 1 CAK CONECT H25 1 CAJ CONECT H26 1 CAJ CONECT H27 1 CAA CONECT H28 1 CAA CONECT H29 1 CAA END HET 2GH 53 HETNAM 2GH N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butan HETNAM 2 2GH oyl]-N-pentyl-beta-alaninamide FORMUL 2GH C14 H29 N2 O7 P1 RESIDUE 2GJ 65 CONECT C25 4 C26 N24 H251 H252 CONECT C26 4 C25 O27 H261 H262 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 N24 H291 H292 CONECT N24 3 C25 C29 C23 CONECT C23 4 N24 C20 H231 H232 CONECT C20 3 C23 C21 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C7 H22 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C7 H18 CONECT C7 3 C22 C18 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C8 N1 CONECT C8 3 C2 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT N1 2 C2 O5 CONECT O5 2 N1 C4 CONECT C4 3 C3 O5 C6 CONECT C6 3 C4 C13 C17 CONECT C13 3 C6 C14 H13 CONECT C14 3 C13 C30 C15 CONECT C30 4 C14 C32 C31 H30 CONECT C32 4 C30 H321 H322 H323 CONECT C31 4 C30 H311 H312 H313 CONECT C15 3 C14 O34 C16 CONECT O34 2 C15 H34 CONECT C16 3 C15 C17 H16 CONECT C17 3 C6 C16 O33 CONECT O33 2 C17 H33 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H34 1 O34 CONECT H16 1 C16 CONECT H33 1 O33 END HET 2GJ 65 HETNAM 2GJ 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4- HETNAM 2 2GJ (MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE FORMUL 2GJ C26 H31 N3 O5 RESIDUE 2GK 26 CONECT C16 3 C15 C17 H1 CONECT C15 3 C16 C14 H2 CONECT C14 3 C15 C11 H3 CONECT C12 3 C11 S13 C17 CONECT C9 3 C10 B S13 CONECT C10 3 C9 C11 C18 CONECT B 3 C9 O21 O22 CONECT C11 3 C14 C12 C10 CONECT S13 2 C12 C9 CONECT C17 3 C16 C12 H4 CONECT C18 3 C10 C19 H5 CONECT C19 3 C18 C20 H7 CONECT C20 3 C19 O23 O24 CONECT O21 2 B H9 CONECT O22 2 B H10 CONECT O23 1 C20 CONECT O24 2 C20 H11 CONECT H1 1 C16 CONECT H2 1 C15 CONECT H3 1 C14 CONECT H4 1 C17 CONECT H5 1 C18 CONECT H7 1 C19 CONECT H9 1 O21 CONECT H10 1 O22 CONECT H11 1 O24 END HET 2GK 26 HETNAM 2GK (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop- HETNAM 2 2GK 2-enoic acid FORMUL 2GK C11 H9 B1 O4 S1 RESIDUE 2GL 27 CONECT O5 2 C1 C5 CONECT C1 4 O5 C2 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CO4 CONECT CME 4 CO4 HM41 HM42 HM43 CONECT CO4 3 O4 CME OC4 CONECT OC4 1 CO4 CONECT C5 4 O5 C4 C6 H5 CONECT O1 2 C1 HO1 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 2GL 27 HETNAM 2GL 4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE FORMUL 2GL C8 H14 O5 RESIDUE 2GM 80 CONECT C10 4 C11 C9 H1 H2 CONECT C11 4 C10 C12 C5 H3 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 C3 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 H5 CONECT C15 3 C14 C16 H6 CONECT C16 3 C17 C15 N1 CONECT N1 3 C16 C2 H7 CONECT C2 3 N1 C3 H8 CONECT C3 3 C17 C2 C4 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C11 C4 N6 H11 CONECT N6 3 C5 C7 C8 CONECT C7 4 N6 H13 H14 H15 CONECT C8 4 N6 C9 H16 H17 CONECT C9 4 C10 C8 C18 H18 CONECT C18 3 C9 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H19 CONECT C21 4 N20 C22 O43 C23 CONECT C22 4 C21 H20 H21 H22 CONECT O43 2 C21 C41 CONECT C23 3 C21 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C41 C26 CONECT C41 4 O43 N25 O42 C40 CONECT O42 2 C41 H23 CONECT C40 4 C41 C39 N36 H24 CONECT C39 4 C40 C38 H25 H26 CONECT C38 4 C39 C37 H27 H28 CONECT C37 4 C38 N36 H29 H30 CONECT N36 3 C40 C37 C34 CONECT C34 3 N36 O35 C26 CONECT O35 1 C34 CONECT C26 4 N25 C34 C27 H31 CONECT C27 4 C26 C28 H32 H33 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H34 CONECT C30 3 C29 C31 H35 CONECT C31 3 C30 C32 H36 CONECT C32 3 C31 C33 H37 CONECT C33 3 C28 C32 H38 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 N1 CONECT H8 1 C2 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 N20 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 O42 CONECT H24 1 C40 CONECT H25 1 C39 CONECT H26 1 C39 CONECT H27 1 C38 CONECT H28 1 C38 CONECT H29 1 C37 CONECT H30 1 C37 CONECT H31 1 C26 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H34 1 C29 CONECT H35 1 C30 CONECT H36 1 C31 CONECT H37 1 C32 CONECT H38 1 C33 END HET 2GM 80 HETNAM 2GM Dihydroergotamine FORMUL 2GM C33 H37 N5 O5 RESIDUE 2GN 67 CONECT O25 1 S21 CONECT S21 4 O25 O24 N23 C18 CONECT O24 1 S21 CONECT N23 3 S21 C28 C27 CONECT C28 4 N23 C30 H281 H282 CONECT C30 4 C28 O31 H301 H302 CONECT O31 2 C30 C29 CONECT C29 4 O31 C27 H291 H292 CONECT C27 4 N23 C29 H271 H272 CONECT C18 3 S21 C16 C22 CONECT C16 3 C18 C14 H16 CONECT C22 3 C18 CL2 C19 CONECT CL2 1 C22 CONECT C19 3 C22 C17 H19 CONECT C17 3 C19 CL1 C14 CONECT CL1 1 C17 CONECT C14 3 C16 C17 C13 CONECT C13 3 C14 O15 N10 CONECT O15 1 C13 CONECT N10 3 C13 C5 H10 CONECT C5 3 N10 C2 S7 CONECT C2 3 C5 C6 C1 CONECT C6 2 C2 N11 CONECT N11 1 C6 CONECT S7 2 C5 C3 CONECT C3 3 S7 C8 C1 CONECT C8 4 C3 N12 H81 H82 CONECT N12 3 C8 C9 C32 CONECT C9 4 N12 C4 H91 H92 CONECT C4 4 C9 C1 H41 H42 CONECT C1 3 C2 C3 C4 CONECT C32 4 N12 C33 H321 H322 CONECT C33 3 C32 C38 C34 CONECT C38 3 C33 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 C06 CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT C06 3 C36 N01 N02 CONECT N01 2 C06 N04 CONECT N02 2 C06 N05 CONECT N05 2 N02 N04 CONECT N04 3 N01 N05 H04 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H10 1 N10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H38 1 C38 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H35 1 C35 CONECT H04 1 N04 END HET 2GN 67 HETNAM 2GN N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetra HETNAM 2 2GN hydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morphol HETNAM 3 2GN inosulfonyl)benzamide FORMUL 2GN C27 H24 Cl2 N8 O4 S2 RESIDUE 2GO 136 CONECT O1D 1 CGD CONECT CGD 3 O1D O2D CBD CONECT O2D 2 CGD CED CONECT CED 4 O2D H1 H2 H3 CONECT CBD 3 CGD CAD CHA CONECT CAD 3 CBD OBD C3D CONECT OBD 2 CAD H6 CONECT C3D 3 CAD C2D C4D CONECT C2D 3 C3D CMD C1D CONECT CMD 4 C2D H7 H8 H9 CONECT C1D 3 C2D CHD ND CONECT CHD 3 C1D C4C H10 CONECT C4D 3 C3D ND CHA CONECT ND 3 C1D C4D ZN CONECT ZN 4 ND NC NB NA CONECT NC 3 ZN C4C C1C CONECT C4C 3 CHD NC C3C CONECT C3C 3 C4C CAC C2C CONECT CAC 4 C3C CBC H11 H12 CONECT CBC 4 CAC H13 H14 H15 CONECT C2C 3 C3C CMC C1C CONECT CMC 4 C2C H16 H17 H18 CONECT C1C 3 NC C2C CHC CONECT CHC 3 C1C C4B H19 CONECT NB 3 ZN C4B C1B CONECT C4B 3 CHC NB C3B CONECT C3B 3 C4B CAB C2B CONECT CAB 3 C3B CBB OBB CONECT CBB 4 CAB H20 H21 H22 CONECT OBB 1 CAB CONECT C2B 3 C3B CMB C1B CONECT CMB 4 C2B H23 H24 H25 CONECT C1B 3 NB C2B CHB CONECT CHB 3 C1B C4A H26 CONECT CHA 3 CBD C4D C1A CONECT C1A 3 CHA NA C2A CONECT NA 3 ZN C1A C4A CONECT C4A 3 CHB NA C3A CONECT C3A 3 C4A CMA C2A CONECT CMA 4 C3A H27 H28 H29 CONECT C2A 3 C1A C3A CAA CONECT CAA 4 C2A CBA H30 H31 CONECT CBA 4 CAA CGA H32 H33 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT C1 4 O2A C2 H34 H35 CONECT C2 3 C1 C3 H36 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H37 H38 H39 CONECT C5 4 C3 C6 H40 H41 CONECT C6 4 C5 C7 H42 H43 CONECT C7 4 C6 C8 H44 H45 CONECT C8 4 C7 C9 C10 H46 CONECT C9 4 C8 H47 H48 H49 CONECT C10 4 C8 C11 H50 H51 CONECT C11 4 C10 C12 H52 H53 CONECT C12 4 C11 C13 H54 H55 CONECT C13 4 C12 C14 C15 H56 CONECT C14 4 C13 H57 H58 H59 CONECT C15 4 C13 C16 H60 H61 CONECT C16 4 C15 C17 H62 H63 CONECT C17 4 C16 C18 H64 H65 CONECT C18 4 C17 C20 C19 H66 CONECT C20 4 C18 H67 H68 H69 CONECT C19 4 C18 H70 H71 H72 CONECT H1 1 CED CONECT H2 1 CED CONECT H3 1 CED CONECT H6 1 OBD CONECT H7 1 CMD CONECT H8 1 CMD CONECT H9 1 CMD CONECT H10 1 CHD CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CBC CONECT H14 1 CBC CONECT H15 1 CBC CONECT H16 1 CMC CONECT H17 1 CMC CONECT H18 1 CMC CONECT H19 1 CHC CONECT H20 1 CBB CONECT H21 1 CBB CONECT H22 1 CBB CONECT H23 1 CMB CONECT H24 1 CMB CONECT H25 1 CMB CONECT H26 1 CHB CONECT H27 1 CMA CONECT H28 1 CMA CONECT H29 1 CMA CONECT H30 1 CAA CONECT H31 1 CAA CONECT H32 1 CBA CONECT H33 1 CBA CONECT H34 1 C1 CONECT H35 1 C1 CONECT H36 1 C2 CONECT H37 1 C4 CONECT H38 1 C4 CONECT H39 1 C4 CONECT H40 1 C5 CONECT H41 1 C5 CONECT H42 1 C6 CONECT H43 1 C6 CONECT H44 1 C7 CONECT H45 1 C7 CONECT H46 1 C8 CONECT H47 1 C9 CONECT H48 1 C9 CONECT H49 1 C9 CONECT H50 1 C10 CONECT H51 1 C10 CONECT H52 1 C11 CONECT H53 1 C11 CONECT H54 1 C12 CONECT H55 1 C12 CONECT H56 1 C13 CONECT H57 1 C14 CONECT H58 1 C14 CONECT H59 1 C14 CONECT H60 1 C15 CONECT H61 1 C15 CONECT H62 1 C16 CONECT H63 1 C16 CONECT H64 1 C17 CONECT H65 1 C17 CONECT H66 1 C18 CONECT H67 1 C20 CONECT H68 1 C20 CONECT H69 1 C20 CONECT H70 1 C19 CONECT H71 1 C19 CONECT H72 1 C19 END HET 2GO 136 HETNAM 2GO [methyl 9-acetyl-14-ethyl-20-hydroxy-4,8,13,18-tetramet HETNAM 2 2GO hyl-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl HETNAM 3 2GO )oxy]propyl}-3,4,20,21-tetradehydrophorbine-21-carboxyl HETNAM 4 2GO atato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc FORMUL 2GO C55 H70 N4 O6 Zn1 RESIDUE 2GP 38 CONECT P 4 O1P O2P O3P O2' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 P C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 2GP 38 HETNAM 2GP GUANOSINE-2'-MONOPHOSPHATE FORMUL 2GP C10 H14 N5 O8 P1 RESIDUE 2GQ 30 CONECT O 1 C8 CONECT C8 3 O C3 N CONECT C3 3 C8 C2 C4 CONECT C2 3 C3 C1 H1 CONECT C1 3 C2 C H2 CONECT N 3 C8 C7 H15 CONECT C7 3 N C6 N1 CONECT C6 3 C7 C4 H3 CONECT C4 3 C3 C6 C5 CONECT C5 3 C4 C H5 CONECT C 3 C1 C5 H6 CONECT N1 3 C7 C12 C9 CONECT C12 4 N1 C11 H7 H8 CONECT C11 4 C12 C10 H9 H10 CONECT C10 4 C11 C9 H11 H12 CONECT C9 4 N1 C10 H13 H14 CONECT H1 1 C2 CONECT H2 1 C1 CONECT H3 1 C6 CONECT H5 1 C5 CONECT H6 1 C CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 N END HET 2GQ 30 HETNAM 2GQ 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one FORMUL 2GQ C13 H14 N2 O1 RESIDUE 2GS 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O2 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT O2 2 C2 C7 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 2GS 27 HETNAM 2GS 2-O-METHYL-ALPHA-D-GALACTOPYRANOSE FORMUL 2GS C7 H14 O6 RESIDUE 2GT 42 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 2 CB' CD' CONECT CD' 2 CC' HD' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD' 1 CD' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET 2GT 42 HETNAM 2GT 2'-O-PROPARGYL THYMIDINE-5'-MONOPHOSPHATE FORMUL 2GT C13 H17 N2 O9 P1 RESIDUE 2GU 56 CONECT C1 3 C2 C8 H1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 H2 CONECT N1 2 C3 C4 CONECT C4 3 N1 N2 N3 CONECT N2 3 C4 H3 H4 CONECT N3 2 C4 C5 CONECT C5 3 C2 N3 C6 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C1 C7 C9 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C14 H7 CONECT C11 3 C9 C12 H8 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 F1 C14 CONECT F1 1 C13 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 O1 N4 CONECT O1 1 C15 CONECT N4 3 C15 C16 H10 CONECT C16 3 N4 C17 C18 CONECT C17 3 C16 C21 H11 CONECT C18 3 C16 C19 H12 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 C24 CONECT C21 3 C17 C20 N5 CONECT N5 3 C21 C22 H14 CONECT C22 3 N5 O2 C23 CONECT O2 1 C22 CONECT C23 4 C22 C24 H15 H16 CONECT C24 4 C20 C23 C25 C26 CONECT C25 4 C24 H17 H18 H19 CONECT C26 4 C24 H20 H21 H22 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 N2 CONECT H4 1 N2 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 N4 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 N5 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C26 END HET 2GU 56 HETNAM 2GU 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3, HETNAM 2 2GU 4-tetrahydroquinolin-7-yl)-2-fluorobenzamide FORMUL 2GU C26 H22 F1 N5 O2 RESIDUE 2GV 56 CONECT C12 3 C13 C17 H1 CONECT C13 3 C12 C14 H2 CONECT C14 3 C13 C15 H3 CONECT C15 3 C14 C16 H4 CONECT C16 3 C15 C17 H5 CONECT C17 3 C12 C16 C7 CONECT C7 4 C17 C8 N2 H6 CONECT C8 4 C7 C9 C10 O1 CONECT C9 4 C8 H7 H8 H9 CONECT C10 4 C8 H10 H11 H12 CONECT O1 2 C8 C11 CONECT C11 3 O1 O2 N2 CONECT O2 1 C11 CONECT N2 3 C7 C11 C19 CONECT C18 3 C19 C22 H13 CONECT C19 3 N2 C18 C20 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C5 H15 CONECT C5 3 C21 C22 C1 CONECT C22 3 C18 C5 H16 CONECT C1 3 C5 C23 C26 CONECT C23 3 C1 C24 H17 CONECT C24 3 C23 C25 C6 CONECT C25 3 C24 N3 N4 CONECT N3 2 C25 C26 CONECT C26 3 C1 N3 H18 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H19 CONECT C3 3 C2 C4 H20 CONECT C4 3 C3 N5 H21 CONECT N5 2 C4 C6 CONECT C6 3 C24 N1 N5 CONECT N4 3 C25 H22 H23 CONECT H1 1 C12 CONECT H2 1 C13 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C18 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C26 CONECT H19 1 C2 CONECT H20 1 C3 CONECT H21 1 C4 CONECT H22 1 N4 CONECT H23 1 N4 END HET 2GV 56 HETNAM 2GV (4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]pheny HETNAM 2 2GV l}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one FORMUL 2GV C26 H23 N5 O2 RESIDUE 2GW 70 CONECT CAP 3 CAN CBA H1 CONECT CAN 3 CAP CAM H2 CONECT CAM 3 CAN CAO H3 CONECT CAO 3 CAM CAQ H4 CONECT CAQ 3 CAO CBA H5 CONECT CBA 3 CAP CAQ CBB CONECT CBB 3 CBA CAR CBC CONECT CAR 3 CBB NBN H6 CONECT CBC 3 CBB OAA NAU CONECT OAA 1 CBC CONECT NAU 3 CBC CBD H7 CONECT CBD 3 NAU OAB NBN CONECT OAB 1 CBD CONECT NBN 3 CAR CBD C1' CONECT C1' 4 NBN O4' C2' H8 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H9 CONECT O2' 2 C2' H10 CONECT C3' 4 C2' O3' C4' H11 CONECT O3' 2 C3' H12 CONECT C4' 4 O4' C3' C5' H13 CONECT C5' 4 C4' O5' H14 H15 CONECT O5' 2 C5' PBO CONECT PBO 4 O5' OAK OAC OAZ CONECT OAK 2 PBO H16 CONECT OAC 1 PBO CONECT OAZ 2 PBO PBP CONECT PBP 4 OAZ OAL OAD O1 CONECT OAL 2 PBP H17 CONECT OAD 1 PBP CONECT O1 2 PBP C1 CONECT C1 4 O1 O5 C2 H18 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H19 CONECT C6 4 C5 O6 H20 H21 CONECT O6 2 C6 H22 CONECT C4 4 C5 O4 C3 H23 CONECT O4 2 C4 H24 CONECT C3 4 C4 O3 C2 H25 CONECT O3 2 C3 H26 CONECT C2 4 C1 C3 O2 H27 CONECT O2 2 C2 H28 CONECT H1 1 CAP CONECT H2 1 CAN CONECT H3 1 CAM CONECT H4 1 CAO CONECT H5 1 CAQ CONECT H6 1 CAR CONECT H7 1 NAU CONECT H8 1 C1' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C4' CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 OAK CONECT H17 1 OAL CONECT H18 1 C1 CONECT H19 1 C5 CONECT H20 1 C6 CONECT H21 1 C6 CONECT H22 1 O6 CONECT H23 1 C4 CONECT H24 1 O4 CONECT H25 1 C3 CONECT H26 1 O3 CONECT H27 1 C2 CONECT H28 1 O2 END HET 2GW 70 HETNAM 2GW 5-phenyl-uridine-5'-alpha-d-galactosyl-diphosphate FORMUL 2GW C21 H28 N2 O17 P2 RESIDUE 2GY 62 CONECT C5 3 C7 C12 H1 CONECT C7 3 C5 C8 H2 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C12 H5 CONECT C12 3 C5 C10 C13 CONECT C13 4 C12 C14 N2 H6 CONECT C14 4 C13 C15 C16 O1 CONECT C15 4 C14 H7 H8 H9 CONECT C16 4 C14 H10 H11 H12 CONECT O1 2 C14 C11 CONECT C11 3 O1 O2 N2 CONECT O2 1 C11 CONECT N2 3 C13 C11 C17 CONECT C17 4 N2 C18 C22 H13 CONECT C18 4 C17 C19 H14 H15 CONECT C19 4 C18 C20 H16 H17 CONECT C20 4 C19 C21 C1 H18 CONECT C21 4 C20 C22 H19 H20 CONECT C22 4 C17 C21 H21 H22 CONECT C1 3 C20 C23 C26 CONECT C23 3 C1 C24 H23 CONECT C24 3 C23 C25 C6 CONECT C25 3 C24 N3 N4 CONECT N3 2 C25 C26 CONECT C26 3 C1 N3 H24 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H25 CONECT C3 3 C2 C4 H26 CONECT C4 3 C3 N5 H27 CONECT N5 2 C4 C6 CONECT C6 3 C24 N1 N5 CONECT N4 3 C25 H28 H29 CONECT H1 1 C5 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C26 CONECT H25 1 C2 CONECT H26 1 C3 CONECT H27 1 C4 CONECT H28 1 N4 CONECT H29 1 N4 END HET 2GY 62 HETNAM 2GY (4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl HETNAM 2 2GY ]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one FORMUL 2GY C26 H29 N5 O2 RESIDUE 2GZ 63 CONECT C7 4 C6 O8 H27 H28 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H29 CONECT C2 3 C1 C3 H30 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H32 CONECT C5 3 C6 C4 H33 CONECT C9 3 O10 O8 N11 CONECT O10 1 C9 CONECT O8 2 C7 C9 CONECT N11 3 C9 C12 H34 CONECT C12 4 N11 P13 H25 H26 CONECT P13 4 C12 O15 O14 N16 CONECT O15 1 P13 CONECT O14 2 P13 H24 CONECT N16 3 P13 C17 H1 CONECT C17 4 N16 C22 C18 H2 CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT C18 4 C17 C19 H3 H4 CONECT C19 4 C18 C20 C21 H5 CONECT C20 4 C19 H6 H7 H8 CONECT C21 4 C19 H9 H10 H11 CONECT N24 3 C22 C25 H12 CONECT C25 4 N24 C26 H13 H14 CONECT C26 4 C25 C27 C28 C29 CONECT C27 4 C26 H15 H16 H17 CONECT C28 4 C26 H18 H19 H20 CONECT C29 4 C26 H21 H22 H23 CONECT H27 1 C7 CONECT H28 1 C7 CONECT H29 1 C1 CONECT H30 1 C2 CONECT H31 1 C3 CONECT H32 1 C4 CONECT H33 1 C5 CONECT H34 1 N11 CONECT H25 1 C12 CONECT H26 1 C12 CONECT H24 1 O14 CONECT H1 1 N16 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 N24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C28 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C29 END HET 2GZ 63 HETSYN 2GZ N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy) HETSYN 2 2GZ phosphoryl]-N-(2,2-dimethylpropyl)-L-leucinamide HETNAM 2GZ P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl- HETNAM 2 2GZ 1-(neopentylamino)-1-oxopentan-2-yl)phosphonamidic acid FORMUL 2GZ C20 H34 N3 O5 P1 RESIDUE 2H0 63 CONECT C4 4 C5 O4 H16 H17 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H18 CONECT C7 3 C6 C8 H19 CONECT C8 3 C7 C9 H20 CONECT C9 3 C8 C10 H21 CONECT C10 3 C5 C9 H22 CONECT C3 3 O21 O4 N2 CONECT O21 1 C3 CONECT O4 2 C4 C3 CONECT N2 3 C3 C22 H23 CONECT C22 4 N2 P H14 H15 CONECT P 4 C22 O2 O3 N CONECT O2 1 P CONECT O3 2 P H13 CONECT N 3 P C2 H1 CONECT C2 4 N C21 C23 H2 CONECT C21 3 C2 O1 N21 CONECT O1 1 C21 CONECT C23 4 C2 C24 H3 H4 CONECT C24 4 C23 C25 C26 H5 CONECT C25 4 C24 H6 H7 H8 CONECT C26 4 C24 H9 H10 H11 CONECT C31 4 C29 H32 H33 H34 CONECT C29 4 C31 C30 C28 H28 CONECT C30 4 C29 H29 H30 H31 CONECT C28 4 C29 C27 H26 H27 CONECT C27 4 C28 N21 H24 H25 CONECT N21 3 C21 C27 H12 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H23 1 N2 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H13 1 O3 CONECT H1 1 N CONECT H2 1 C2 CONECT H3 1 C23 CONECT H4 1 C23 CONECT H5 1 C24 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C25 CONECT H9 1 C26 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H34 1 C31 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C30 CONECT H26 1 C28 CONECT H27 1 C28 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H12 1 N21 END HET 2H0 63 HETSYN 2H0 N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy) HETSYN 2 2H0 phosphoryl]-N-(3-methylbutyl)-L-leucinamide HETNAM 2H0 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-(isopen HETNAM 2 2H0 tylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid FORMUL 2H0 C20 H34 N3 O5 P1 RESIDUE 2H1 56 CONECT CAL 4 CAK H1 H2 H3 CONECT CAK 4 CAL CAM NAG H4 CONECT CAM 4 CAK H5 H6 H7 CONECT NAG 3 CAK NAH C4 CONECT NAH 2 NAG CAI CONECT C4 3 NAG N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H8 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAJ C5 CONECT NAJ 3 C6 H9 H10 CONECT C5 3 C4 C6 CAI CONECT CAI 3 NAH C5 CAN CONECT CAN 3 CAI CAS CAO CONECT CAS 3 CAN CAR H11 CONECT CAO 3 CAN CAP H12 CONECT CAP 3 CAO CAX CAQ CONECT CAX 4 CAP H13 H14 H15 CONECT CAQ 3 CAP NAT CAR CONECT NAT 2 CAQ CAU CONECT CAR 3 CAS CAQ CAW CONECT CAW 3 CAR CAV H16 CONECT CAV 3 CAW CAU H17 CONECT CAU 3 NAT CAV OAY CONECT OAY 2 CAU CAZ CONECT CAZ 4 OAY CBA H18 H19 CONECT CBA 3 CAZ CBB CBF CONECT CBB 3 CBA CBC H20 CONECT CBC 3 CBB CBD H21 CONECT CBD 3 CBC CBE H22 CONECT CBE 3 CBD CBF H23 CONECT CBF 3 CBA CBE H24 CONECT H1 1 CAL CONECT H2 1 CAL CONECT H3 1 CAL CONECT H4 1 CAK CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 C2 CONECT H9 1 NAJ CONECT H10 1 NAJ CONECT H11 1 CAS CONECT H12 1 CAO CONECT H13 1 CAX CONECT H14 1 CAX CONECT H15 1 CAX CONECT H16 1 CAW CONECT H17 1 CAV CONECT H18 1 CAZ CONECT H19 1 CAZ CONECT H20 1 CBB CONECT H21 1 CBC CONECT H22 1 CBD CONECT H23 1 CBE CONECT H24 1 CBF END HET 2H1 56 HETNAM 2H1 3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl) HETNAM 2 2H1 -1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL 2H1 C25 H24 N6 O1 RESIDUE 2H2 45 CONECT O2 1 S CONECT S 4 O2 O1 C13 N1 CONECT O1 1 S CONECT C13 3 S C18 C14 CONECT C18 3 C13 C17 H1 CONECT C17 3 C18 C16 H2 CONECT C16 3 C17 C15 H3 CONECT C15 3 C16 C14 H4 CONECT C14 3 C13 C15 H5 CONECT N1 3 S C12 H6 CONECT C12 4 N1 C11 H7 H8 CONECT C11 2 C12 C10 CONECT C10 2 C11 C7 CONECT C7 3 C10 C6 C8 CONECT C6 3 C7 C5 H9 CONECT C5 3 C6 C4 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C4 H12 CONECT C4 3 C5 C9 C3 CONECT C3 3 C4 O N CONECT O 1 C3 CONECT N 3 C3 C2 H13 CONECT C2 4 N C1 H14 H15 CONECT C1 4 C2 C H16 H17 CONECT C 4 C1 F F1 F2 CONECT F 1 C CONECT F1 1 C CONECT F2 1 C CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C14 CONECT H6 1 N1 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 N CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 C1 CONECT H17 1 C1 END HET 2H2 45 HETNAM 2H2 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-tr HETNAM 2 2H2 ifluoropropyl)benzamide FORMUL 2H2 C19 H17 F3 N2 O3 S1 RESIDUE 2H5 23 CONECT C2 4 C3 C1 O2 H1 CONECT C6 4 C5 O6 H2 H3 CONECT C3 4 C2 C4 F3 H4 CONECT C4 4 C3 C5 O4 H5 CONECT C5 4 C6 C4 O5 H6 CONECT C1 4 C2 O1 O5 H7 CONECT O1 2 C1 H8 CONECT O2 2 C2 H9 CONECT F3 1 C3 CONECT O4 2 C4 H10 CONECT O5 2 C5 C1 CONECT O6 2 C6 H11 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C1 CONECT H8 1 O1 CONECT H9 1 O2 CONECT H10 1 O4 CONECT H11 1 O6 END HET 2H5 23 HETNAM 2H5 3-deoxy-3-fluoro-beta-D-galactopyranose FORMUL 2H5 C6 H11 F1 O5 RESIDUE 2H8 44 CONECT CAA 4 CAI H1 H2 H3 CONECT CAI 4 CAA CAR H4 H5 CONECT CAR 4 CAI CAJ OAM H6 CONECT CAJ 4 CAR CAB H7 H8 CONECT CAB 4 CAJ H9 H10 H11 CONECT OAM 2 CAR CAS CONECT CAS 4 OAM CAK CAT H12 CONECT CAK 4 CAS CAP H13 H14 CONECT CAP 3 CAK CAO CAH CONECT CAO 3 CAP OAG OAF CONECT OAG 1 CAO CONECT OAF 2 CAO H15 CONECT CAH 3 CAP CAQ H16 CONECT CAQ 4 CAH NAD CAT H17 CONECT NAD 3 CAQ H18 H19 CONECT CAT 4 CAS CAQ NAL H21 CONECT NAL 3 CAT CAN H22 CONECT CAN 3 NAL OAE CAC CONECT OAE 1 CAN CONECT CAC 4 CAN H23 H24 H25 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAI CONECT H5 1 CAI CONECT H6 1 CAR CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAS CONECT H13 1 CAK CONECT H14 1 CAK CONECT H15 1 OAF CONECT H16 1 CAH CONECT H17 1 CAQ CONECT H18 1 NAD CONECT H19 1 NAD CONECT H21 1 CAT CONECT H22 1 NAL CONECT H23 1 CAC CONECT H24 1 CAC CONECT H25 1 CAC END HET 2H8 44 HETNAM 2H8 (3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cy HETNAM 2 2H8 clohex-1-ene-1-carboxylic acid FORMUL 2H8 C14 H24 N2 O4 RESIDUE 2HA 12 CONECT O1 2 C1 H1 CONECT O2 1 C2 CONECT O3 2 C3 H3 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 3 O2 C1 C3 CONECT C3 4 O3 C2 H3C1 H3C2 CONECT H1 1 O1 CONECT H3 1 O3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET 2HA 12 HETNAM 2HA DIHYDROXYACETONE FORMUL 2HA C3 H6 O3 RESIDUE 2HB 53 CONECT C8 3 C7 C9 C13 CONECT C5 4 C4 N6 H1 H2 CONECT C2 4 C1 S3 H3 H4 CONECT C4 4 C5 S3 H5 H6 CONECT C1 4 C2 N6 H7 H8 CONECT C7 4 C8 N6 H9 H10 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H13 CONECT C13 3 C8 C12 H14 CONECT C14 3 C11 C15 N19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 N22 CONECT C21 3 N20 N23 N22 CONECT C24 3 C26 N23 O25 CONECT C26 4 C24 C27 C28 H18 CONECT C27 4 C26 C28 H19 H20 CONECT C28 4 C26 C27 H21 H22 CONECT O30 1 S3 CONECT S3 4 C2 C4 O30 O29 CONECT O29 1 S3 CONECT N6 3 C5 C1 C7 CONECT N19 3 C14 C18 N20 CONECT N20 2 C21 N19 CONECT N23 3 C21 C24 H24 CONECT O25 1 C24 CONECT N22 2 C18 C21 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C26 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H24 1 N23 END HET 2HB 53 HETSYN 2HB G146034 HETNAM 2HB N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[ HETNAM 2 2HB 1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxami HETNAM 3 2HB de FORMUL 2HB C21 H23 N5 O3 S1 RESIDUE 2HC 20 CONECT CA 3 C CB HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 3 CA CG HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 OH CONECT OH 2 CD2 HOH CONECT HA 1 CA CONECT HO 1 O CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HOH 1 OH END HET 2HC 20 HETSYN 2HC TRANS-2-HYDROXYCINNAMIC ACID; O-COUMARIC ACID HETNAM 2HC (2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID FORMUL 2HC C9 H8 O3 RESIDUE 2HD 65 CONECT O20 1 P9 CONECT P9 4 O20 C8 O10 H1 CONECT C8 4 P9 C7 H2 H3 CONECT C7 4 C8 C6 H4 H5 CONECT C6 4 C7 C5 H6 H7 CONECT C5 4 C6 C4 H8 H9 CONECT C4 4 C5 C3 H10 H11 CONECT C3 4 C4 C2 H12 H13 CONECT C2 4 C3 C1 H14 H15 CONECT C1 4 C2 H16 H17 H18 CONECT O10 2 P9 C11 CONECT C11 4 O10 C12 H19 H20 CONECT C12 4 C11 O21 C13 H21 CONECT O21 2 C12 C22 CONECT C22 4 O21 C23 H22 H23 CONECT C23 4 C22 C24 H24 H25 CONECT C24 4 C23 C25 H26 H27 CONECT C25 4 C24 H28 H29 H30 CONECT C13 4 C12 O14 H31 H32 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H33 H34 CONECT C16 4 C15 C17 H35 H36 CONECT C17 4 C16 C18 H37 H38 CONECT C18 4 C17 H39 H40 H41 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H33 1 C15 CONECT H34 1 C15 CONECT H35 1 C16 CONECT H36 1 C16 CONECT H37 1 C17 CONECT H38 1 C17 CONECT H39 1 C18 CONECT H40 1 C18 CONECT H41 1 C18 CONECT H1 1 P9 END HET 2HD 65 HETNAM 2HD (2R)-2,3-dibutoxypropyl (R)-octylphosphinate FORMUL 2HD C19 H41 O4 P1 RESIDUE 2HE 14 CONECT O3 2 P HO3 CONECT P 4 O3 O1 O2 CA CONECT O1 1 P CONECT O2 2 P HO2 CONECT CA 4 P CB HA HAA CONECT CB 4 CA O4 HB HBA CONECT O4 2 CB HO4 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HO4 1 O4 END HET 2HE 14 HETNAM 2HE (2-hydroxyethyl)phosphonic acid FORMUL 2HE C2 H7 O4 P1 RESIDUE 2HF 21 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT F1 1 CE1 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HND1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 F1 ND1 NE2 CONECT NE2 3 CD2 CE1 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HND1 1 ND1 CONECT HD2 1 CD2 CONECT HXT 1 OXT CONECT HE2 1 NE2 END HET 2HF 21 HETNAM 2HF 2-fluoro-L-histidine FORMUL 2HF C6 H9 F1 N3 O2 1+ RESIDUE 2HG 18 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 O3 H2 CONECT O2 2 C1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C2 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT O4 1 C5 CONECT C5 3 C4 O4 O5 CONECT O5 2 C5 HO5 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO5 1 O5 END HET 2HG 18 HETNAM 2HG (2R)-2-hydroxypentanedioic acid FORMUL 2HG C5 H8 O5 RESIDUE 2HH 25 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 N6 CONECT C3 3 N2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 N2 C5 CONECT C7 3 C3 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 H6 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 N14 H9 CONECT N14 2 C13 C15 CONECT C15 3 C10 N14 H10 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 N9 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C15 END HET 2HH 25 HETNAM 2HH 1-methyl-N-(pyridin-3-yl)-1H-pyrazole-5-carboxamide FORMUL 2HH C10 H10 N4 O1 RESIDUE 2HI 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O5 CONECT O1 2 C4 C9 CONECT C7 3 C3 O2 C8 CONECT O2 1 C7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 O1 C8 O3 H9 CONECT O3 2 C9 HO3 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O4 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O4 2 C13 HO4 CONECT O5 2 C6 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO3 1 O3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 2HI 32 HETSYN 2HI 2,7,4'-TRIHYDROXYISOFLAVANONE HETNAM 2HI (2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-4 HETNAM 2 2HI H-CHROMEN-4-ONE FORMUL 2HI C15 H12 O5 RESIDUE 2HJ 55 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H4 H5 H6 CONECT C4 4 C2 H7 H8 H9 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H10 CONECT C7 3 C6 C8 H11 CONECT C8 3 C7 C9 S11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C5 C9 H13 CONECT S11 4 C8 O12 O13 N14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT N14 3 S11 C15 H14 CONECT C15 4 N14 C16 H15 H16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H19 CONECT C21 3 C16 C20 H20 CONECT C22 3 C19 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H21 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H22 CONECT C27 3 C26 C28 H23 CONECT C28 3 C27 N29 H24 CONECT N29 2 C28 C30 CONECT C30 3 C25 N29 H25 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 N14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 N24 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C30 END HET 2HJ 55 HETNAM 2HJ 4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyri HETNAM 2 2HJ din-3-yl)benzamide FORMUL 2HJ C23 H25 N3 O3 S1 RESIDUE 2HK 67 CONECT O3 2 C28 H29 CONECT C28 3 O3 C27 C29 CONECT C27 3 C28 C26 H28 CONECT C26 3 C27 C25 H27 CONECT C29 3 C28 C30 H30 CONECT C30 3 C29 C25 H31 CONECT C25 3 C26 C30 C22 CONECT C22 3 C25 C21 C23 CONECT C21 3 C22 C20 H24 CONECT C20 3 C21 C19 H23 CONECT C23 3 C22 C24 H25 CONECT C24 3 C23 C19 H26 CONECT C19 3 C20 C24 C18 CONECT C18 3 C19 N3 C16 CONECT N3 3 C18 N2 H32 CONECT N2 3 N3 C17 H22 CONECT C17 3 N2 C10 C16 CONECT C10 3 C17 C9 C11 CONECT C9 3 C10 C8 H16 CONECT C16 3 C18 C17 C15 CONECT C15 3 C16 C11 H21 CONECT C11 3 C10 C15 C12 CONECT C12 3 C11 C13 H17 CONECT C13 3 C12 O2 C8 CONECT O2 2 C13 C14 CONECT C14 4 O2 H18 H20 H19 CONECT C8 3 C9 C13 O1 CONECT O1 2 C8 C1 CONECT C1 4 O1 C2 H2 H3 CONECT C2 4 C1 N1 H5 H4 CONECT N1 3 C2 C7 C3 CONECT C7 4 N1 C6 H15 H14 CONECT C6 4 C7 C5 H13 H12 CONECT C5 4 C6 C4 H11 H10 CONECT C4 4 C5 C3 H9 H8 CONECT C3 4 N1 C4 H7 H6 CONECT H29 1 O3 CONECT H28 1 C27 CONECT H27 1 C26 CONECT H30 1 C29 CONECT H31 1 C30 CONECT H24 1 C21 CONECT H23 1 C20 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H32 1 N3 CONECT H22 1 N2 CONECT H16 1 C9 CONECT H21 1 C15 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H20 1 C14 CONECT H19 1 C14 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 C2 CONECT H4 1 C2 CONECT H15 1 C7 CONECT H14 1 C7 CONECT H13 1 C6 CONECT H12 1 C6 CONECT H11 1 C5 CONECT H10 1 C5 CONECT H9 1 C4 CONECT H8 1 C4 CONECT H7 1 C3 CONECT H6 1 C3 END HET 2HK 67 HETNAM 2HK 4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroi HETNAM 2 2HK ndeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol FORMUL 2HK C30 H31 N3 O3 RESIDUE 2HL 58 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C7 3 C4 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C14 CONECT C10 4 N9 C11 H6 H7 CONECT C11 4 C10 C12 H8 H9 CONECT C12 4 C11 C13 C15 H10 CONECT C13 4 C12 C14 H11 H12 CONECT C14 4 N9 C13 H13 H14 CONECT C15 4 C12 N16 H15 H16 CONECT N16 3 C15 C17 C20 CONECT C17 3 N16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C24 CONECT C20 3 N16 C19 C21 CONECT C21 3 C20 C22 H18 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H20 CONECT C25 3 C23 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 H21 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H22 CONECT C30 3 C29 C31 H23 CONECT C31 3 C30 N32 H24 CONECT N32 2 C31 C33 CONECT C33 3 C28 N32 H25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C17 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C24 CONECT H21 1 N27 CONECT H22 1 C29 CONECT H23 1 C30 CONECT H24 1 C31 CONECT H25 1 C33 END HET 2HL 58 HETNAM 2HL 1-[(1-benzoylpiperidin-4-yl)methyl]-N-(pyridin-3-yl)-1H HETNAM 2 2HL -benzimidazole-5-carboxamide FORMUL 2HL C26 H25 N5 O2 RESIDUE 2HM 28 CONECT C11 4 C21 C2 H12 H13 CONECT C21 3 C11 O21 N3 CONECT O21 1 C21 CONECT N3 3 C21 O3 HN CONECT O3 2 N3 HO CONECT C 3 O C2 OXT CONECT O 1 C CONECT C2 4 C11 C C3 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 CM4 H4 CONECT C5 4 C4 H51 H52 H53 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT H12 1 C11 CONECT H13 1 C11 CONECT HN 1 N3 CONECT HO 1 O3 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 2HM 28 HETNAM 2HM (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic HETNAM 2 2HM acid FORMUL 2HM C8 H15 N1 O4 RESIDUE 2HN 36 CONECT FAK 1 CAT CONECT CAT 3 FAK CAR CAU CONECT CAR 3 CAT FAI CAP CONECT FAI 1 CAR CONECT CAP 3 CAR FAG CAQ CONECT FAG 1 CAP CONECT CAQ 3 CAP FAH CAS CONECT FAH 1 CAQ CONECT CAS 3 CAQ FAJ CAU CONECT FAJ 1 CAS CONECT CAU 3 CAT CAS CAL CONECT CAL 4 CAU CAX HAL1 HAL2 CONECT CAX 4 CAL CAY CAO HAX CONECT CAY 4 CAX OAF CAN CAM CONECT OAF 2 CAY HAF CONECT CAN 3 CAY OAC OAA CONECT OAC 2 CAN HAC CONECT OAA 1 CAN CONECT CAO 3 CAX OAB CAW CONECT OAB 1 CAO CONECT CAW 4 CAO OAE CAV HAW CONECT OAE 2 CAW HAE CONECT CAV 4 CAW OAD CAM HAV CONECT OAD 2 CAV HAD CONECT CAM 4 CAY CAV HAM1 HAM2 CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAX 1 CAX CONECT HAF 1 OAF CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAC 1 OAC CONECT HAW 1 CAW CONECT HAE 1 OAE CONECT HAV 1 CAV CONECT HAD 1 OAD END HET 2HN 36 HETSYN 2HN (1R,2S,4S,5R)-2-(perfluorophenyl)methyl-1,4,5-trihydrox HETSYN 2 2HN y-3-oxocyclohexane-1-carboxylic acid HETNAM 2HN (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4 HETNAM 2 2HN ,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid FORMUL 2HN C14 H11 F5 O6 RESIDUE 2HO 16 CONECT N1 3 C2 H1 H2 CONECT C4 3 C5 C11 C2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C7 H4 CONECT C7 3 C6 C9 F8 CONECT F10 1 C9 CONECT C9 3 C7 F10 C11 CONECT F8 1 C7 CONECT C11 3 C4 C9 H5 CONECT C2 3 N1 C4 O3 CONECT O3 1 C2 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C11 END HET 2HO 16 HETNAM 2HO 3,4-difluorobenzamide FORMUL 2HO C7 H5 F2 N1 O1 RESIDUE 2HP 7 CONECT P 4 O1 O2 O3 O4 CONECT O1 1 P CONECT O2 1 P CONECT O3 2 P HO3 CONECT O4 2 P HO4 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET 2HP 7 HETNAM 2HP DIHYDROGENPHOSPHATE ION FORMUL 2HP H2 O4 P1 1- RESIDUE 2HQ 16 CONECT OAL 1 CAI CONECT CAI 3 OAL CAE CAJ CONECT CAE 3 CAI CAF CAD CONECT CAF 3 CAE CAA H1 CONECT CAA 3 CAF CLA CAB CONECT CLA 1 CAA CONECT CAB 3 CAA CAC H2 CONECT CAC 3 CAB CAD H3 CONECT CAD 3 CAE CAC NAH CONECT NAH 3 CAD CAJ H4 CONECT CAJ 3 CAI NAH OAK CONECT OAK 1 CAJ CONECT H1 1 CAF CONECT H2 1 CAB CONECT H3 1 CAC CONECT H4 1 NAH END HET 2HQ 16 HETNAM 2HQ 5-chloro-1H-indole-2,3-dione FORMUL 2HQ C8 H4 Cl1 N1 O2 RESIDUE 2HR 47 CONECT C6 4 C5 H61 H62 H63 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 P H11 H12A CONECT P 4 C1 O O1 O2 CONECT O 2 P HO CONECT O1 2 P C7 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT O2 1 P CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT HO 1 O CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET 2HR 47 HETNAM 2HR HEXYLPHOSPHONIC ACID (R)-2-METHYL-3-PHENYLPROPYL ESTER FORMUL 2HR C16 H27 O3 P1 RESIDUE 2HS 47 CONECT C6 4 C5 H61 H62 H63 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 P H11 H12A CONECT P 4 C1 O O1 O2 CONECT O 2 P HO CONECT O1 2 P C7 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT O2 1 P CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT HO 1 O CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET 2HS 47 HETNAM 2HS HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER FORMUL 2HS C16 H27 O3 P1 RESIDUE 2HT 16 CONECT C24 3 C25 C31 C23 CONECT C26 3 C27 C25 H26 CONECT C28 3 C29 C27 C31 CONECT N30 1 C29 CONECT C29 2 C28 N30 CONECT C27 3 C26 C28 H27 CONECT C25 3 C24 C26 H25 CONECT C31 3 C24 C28 H31 CONECT C23 4 C24 H23 H23A H23B CONECT H26 1 C26 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H31 1 C31 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET 2HT 16 HETNAM 2HT 3-methylbenzonitrile FORMUL 2HT C8 H7 N1 RESIDUE 2HU 18 CONECT O1 1 N2 CONECT N2 3 O1 O3 C4 CONECT O3 1 N2 CONECT C4 3 N2 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 C11 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C7 C10 C12 CONECT C12 3 C4 C11 H12 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 END HET 2HU 18 HETNAM 2HU 5-nitro-1H-indole FORMUL 2HU C8 H6 N2 O2 RESIDUE 2HV 44 CONECT O1 1 C5 CONECT C5 3 O1 C3 N2 CONECT C3 3 C5 N1 C4 CONECT N1 2 C3 C2 CONECT C4 3 C3 S H4 CONECT S 2 C4 C2 CONECT C2 3 N1 S N CONECT N 3 C2 C1 H3 CONECT C1 3 N O C CONECT O 1 C1 CONECT C 4 C1 H1 H2 H CONECT N2 3 C5 C6 H5 CONECT C6 3 N2 C11 C7 CONECT C11 3 C6 C10 N3 CONECT C10 3 C11 C9 H9 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H7 CONECT C7 3 C6 C8 H6 CONECT N3 3 C11 C16 C12 CONECT C16 4 N3 C15 H18 H19 CONECT C15 4 C16 C14 H16 H17 CONECT C14 4 C15 C13 H14 H15 CONECT C13 4 C14 C12 H12 H13 CONECT C12 4 N3 C13 H11 H10 CONECT H4 1 C4 CONECT H3 1 N CONECT H1 1 C CONECT H2 1 C CONECT H 1 C CONECT H5 1 N2 CONECT H9 1 C10 CONECT H8 1 C9 CONECT H7 1 C8 CONECT H6 1 C7 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H11 1 C12 CONECT H10 1 C12 END HET 2HV 44 HETNAM 2HV 2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazo HETNAM 2 2HV le-4-carboxamide FORMUL 2HV C17 H20 N4 O2 S1 RESIDUE 2HW 42 CONECT O 1 C10 CONECT C10 3 O C11 N3 CONECT C11 3 C10 C14 N4 CONECT C14 3 C11 N6 N5 CONECT N6 3 C14 H18 H17 CONECT N5 2 C14 C13 CONECT C13 3 N5 C12 H16 CONECT C12 3 C13 N4 H15 CONECT N4 2 C11 C12 CONECT N3 3 C10 C9 H14 CONECT C9 3 N3 C8 C5 CONECT C8 3 C9 N2 H13 CONECT N2 2 C8 C7 CONECT C7 3 N2 C6 H12 CONECT C6 3 C7 C5 H11 CONECT C5 3 C9 C6 N1 CONECT N1 3 C5 C3 C4 CONECT C3 4 N1 C2 H7 H8 CONECT C2 4 C3 C1 H5 H6 CONECT C1 4 C2 C H4 H3 CONECT C4 4 N1 C H10 H9 CONECT C 4 C1 C4 N H CONECT N 3 C H1 H2 CONECT H18 1 N6 CONECT H17 1 N6 CONECT H16 1 C13 CONECT H15 1 C12 CONECT H14 1 N3 CONECT H13 1 C8 CONECT H12 1 C7 CONECT H11 1 C6 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H4 1 C1 CONECT H3 1 C1 CONECT H10 1 C4 CONECT H9 1 C4 CONECT H 1 C CONECT H1 1 N CONECT H2 1 N END HET 2HW 42 HETNAM 2HW 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}p HETNAM 2 2HW yrazine-2-carboxamide FORMUL 2HW C15 H19 N7 O1 RESIDUE 2HX 55 CONECT C1 4 C2 C6 C14 H1 CONECT C2 4 C1 N3 H2 H3 CONECT N3 3 C2 C4 C7 CONECT C4 4 N3 C5 H4 H5 CONECT C5 4 C4 C6 N25 H6 CONECT C6 4 C1 C5 O33 H7 CONECT C7 3 N3 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 H10 CONECT C12 3 C7 C11 N13 CONECT N13 3 C12 C15 H11 CONECT C14 4 C1 H12 H13 H14 CONECT C15 3 N13 C16 O17 CONECT C16 3 C15 C18 N22 CONECT O17 1 C15 CONECT C18 3 C16 C19 H15 CONECT C19 3 C18 C20 H16 CONECT C20 3 C19 C21 F24 CONECT C21 3 C20 N22 C23 CONECT N22 2 C16 C21 CONECT C23 3 C21 C26 C30 CONECT F24 1 C20 CONECT N25 3 C5 H17 H18 CONECT C26 3 C23 C27 F32 CONECT C27 3 C26 C28 H20 CONECT C28 3 C27 C29 H21 CONECT C29 3 C28 C30 H22 CONECT C30 3 C23 C29 F31 CONECT F31 1 C30 CONECT F32 1 C26 CONECT O33 2 C6 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C11 CONECT H11 1 N13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 N25 CONECT H18 1 N25 CONECT H20 1 C27 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 O33 END HET 2HX 55 HETNAM 2HX N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1- HETNAM 2 2HX yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridin HETNAM 3 2HX e-2-carboxamide FORMUL 2HX C23 H22 F3 N5 O2 RESIDUE 2HY 50 CONECT C1 3 N1 O1 N2 CONECT F1 1 C11 CONECT N1 3 C1 C4 C5 CONECT O1 1 C1 CONECT C2 4 N2 C3 C13 H2 CONECT F2 1 C11 CONECT N2 3 C1 C2 HN2 CONECT O2 1 C20 CONECT C3 3 C2 C4 C20 CONECT F3 1 C11 CONECT N3 1 C19 CONECT O3 2 C20 C21 CONECT C4 3 N1 C3 C23 CONECT C5 3 N1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 F1 F2 F3 C7 CONECT C13 3 C2 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 2 N3 C16 CONECT C20 3 O2 C3 O3 CONECT C21 4 O3 C22 H21 H21A CONECT C22 4 C21 O33 H22 H22A CONECT C23 4 C4 H23 H23A H23B CONECT O33 2 C22 HO33 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HO33 1 O33 END HET 2HY 50 HETNAM 2HY 2-hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1- HETNAM 2 2HY [3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin HETNAM 3 2HY e-5-carboxylate FORMUL 2HY C22 H18 F3 N3 O4 RESIDUE 2HZ 31 CONECT C1 3 C2 C7 C19 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C5 H2 CONECT C5 3 C3 C6 H3 CONECT C6 3 C5 C7 C9 CONECT C7 3 C1 C6 H4 CONECT C9 3 C6 C10 H5 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 O12 O14 CONECT O12 2 C11 H7 CONECT O14 1 C11 CONECT C19 3 C1 C20 C30 CONECT C20 3 C19 C22 H8 CONECT C22 3 C20 C24 H9 CONECT C24 3 C22 C26 H10 CONECT C26 3 C24 N27 C30 CONECT N27 3 C26 O28 O29 CONECT O28 1 N27 CONECT O29 1 N27 CONECT C30 3 C19 C26 H11 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 O12 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C24 CONECT H11 1 C30 END HET 2HZ 31 HETNAM 2HZ (2Z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid FORMUL 2HZ C15 H11 N1 O4 RESIDUE 2IA 36 CONECT I 1 C2' CONECT P 4 O2P O3P O5' O1P CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT O2P 2 P HO2P CONECT C2' 4 I C1' C3' H2' CONECT O3P 2 P HO3P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H1 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO2P 1 O2P CONECT H2' 1 C2' CONECT HO3P 1 O3P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O1P 1 P CONECT H1 1 C4' END HET 2IA 36 HETNAM 2IA 2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate) FORMUL 2IA C10 H13 I1 N5 O6 P1 RESIDUE 2IB 15 CONECT C 4 C1 H1 H2 H3A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 I2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT I2 1 C2 CONECT H1 1 C CONECT H2 1 C CONECT H3A 1 C CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2IB 15 HETNAM 2IB 2-IODOBENZYL GROUP FORMUL 2IB C7 H7 I1 RESIDUE 2IC 57 CONECT C2 3 C3 C9 CL1 CONECT C3 3 C2 C5 H3 CONECT C8 3 C9 C6 N11 CONECT C9 3 C2 C8 H9 CONECT C12 3 N11 N13 O56 CONECT C14 4 C15 C22 N13 C50 CONECT C15 4 C14 N18 H151 H152 CONECT N18 3 C15 C19 C36 CONECT C19 4 N18 C22 H191 H192 CONECT C22 4 C14 C19 C24 H22 CONECT C24 3 C22 C32 C25 CONECT C27 3 C25 C29 H27 CONECT C30 3 C32 C29 H30 CONECT C32 3 C24 C30 H32 CONECT C34 2 C29 N35 CONECT CL1 1 C2 CONECT C5 3 C3 C6 CL57 CONECT C6 3 C8 C5 H6 CONECT N11 3 C8 C12 C50 CONECT N13 3 C12 C14 C52 CONECT C25 3 C24 C27 H25 CONECT C29 3 C27 C30 C34 CONECT N35 1 C34 CONECT C36 4 N18 C39 H361 H362 CONECT C39 3 C36 S40 C44 CONECT S40 2 C39 C41 CONECT C41 3 S40 C43 H41 CONECT C43 3 C41 C44 C46 CONECT C44 3 C39 C43 H44 CONECT C46 3 C43 O47 O48 CONECT O47 1 C46 CONECT O48 2 C46 HO48 CONECT C50 3 C14 N11 O51 CONECT O51 1 C50 CONECT C52 4 N13 H521 H522 H523 CONECT O56 1 C12 CONECT CL57 1 C5 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H6 1 C6 CONECT H25 1 C25 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H41 1 C41 CONECT H44 1 C44 CONECT HO48 1 O48 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET 2IC 57 HETNAM 2IC 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-M HETNAM 2 2IC ETHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL] HETNAM 3 2IC -3-THIOPHENECARBOXYLICACID FORMUL 2IC C26 H20 Cl2 N4 O4 S1 RESIDUE 2ID 47 CONECT OAF 2 PBC H1 CONECT PBC 4 OAF OAG OAC OAR CONECT OAG 2 PBC H2 CONECT OAC 1 PBC CONECT OAR 2 PBC CAW CONECT CAW 4 OAR CAK CBA H3 CONECT CAK 4 CAW CAX H4 H5 CONECT CBA 4 CAW CAJ CAL CAY CONECT CAJ 4 CBA OAQ H6 H7 CONECT OAQ 2 CAJ PBB CONECT PBB 4 OAQ OAD OAE OAB CONECT OAD 2 PBB H8 CONECT OAE 2 PBB H9 CONECT OAB 1 PBB CONECT CAL 4 CBA CAY H10 H11 CONECT CAY 4 CBA CAL CAX H12 CONECT CAX 4 CAK CAY N9 H13 CONECT N9 3 CAX C8 C4 CONECT C8 3 N9 N7 H14 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 I2 N1 CONECT I2 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 CAA H15 CONECT CAA 4 N6 H16 H17 H18 CONECT H1 1 OAF CONECT H2 1 OAG CONECT H3 1 CAW CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 OAD CONECT H9 1 OAE CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAY CONECT H13 1 CAX CONECT H14 1 C8 CONECT H15 1 N6 CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA END HET 2ID 47 HETNAM 2ID [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl] HETNAM 2 2ID -2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrog HETNAM 3 2ID en phosphate FORMUL 2ID C13 H18 I1 N5 O8 P2 RESIDUE 2IG 53 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT N5 3 C10 C13 C18 CONECT C13 4 N5 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O1 H151 H152 CONECT O1 2 C15 C16 CONECT C16 4 O1 H161 H162 H163 CONECT C17 3 C18 C22 H17 CONECT C18 3 N5 C17 C19 CONECT C19 3 C9 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 2IG 53 HETNAM 2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMID HETNAM 2 2IG INE-2,4-DIAMINE FORMUL 2IG C22 H25 N5 O1 RESIDUE 2IH 34 CONECT C1 3 C5 N2 H1 CONECT C5 3 C1 N4 H5 CONECT N4 2 C5 C3 CONECT C3 3 N4 N2 H3 CONECT N2 3 C1 C3 C6 CONECT C6 4 N2 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C16 C13 CONECT C16 3 N12 N15 H16 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C16 C14 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 END HET 2IH 34 HETSYN 2IH 1,6-DI(IMIDAZOL-1-YL)HEXANE HETNAM 2IH 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE) FORMUL 2IH C12 H18 N4 RESIDUE 2IK 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C29 CONECT N11 2 C12 C16 CONECT C12 3 N11 N12 C13 CONECT N12 3 C12 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C29 4 C6 C28 N29 H29 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 C18 CONECT C17 4 C14 H171 H172 H173 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C2 C18 H191 H192 CONECT N21 2 C22 C26 CONECT C22 3 N21 N22 C23 CONECT N22 3 C22 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 N21 C25 C28 CONECT C27 4 C24 H271 H272 H273 CONECT C28 4 C29 C26 H281 H282 CONECT N29 3 C29 H291 H292 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H15 1 C15 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 2IK 54 HETNAM 2IK 6-[(2S)-2-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)e HETNAM 2 2IK thyl]phenyl}ethyl]-4-methylpyridin-2-amine FORMUL 2IK C22 H27 N5 RESIDUE 2IM 17 CONECT N2 2 C1 HN2 CONECT C1 3 N2 N1 C2 CONECT N1 3 C1 C4 HN1 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 C3 H51 H52 CONECT C3 4 C5 C2 H31 H32 CONECT C2 4 C1 C3 H21 H22 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 END HET 2IM 17 HETNAM 2IM PIPERIDIN-2-IMINE FORMUL 2IM C5 H10 N2 RESIDUE 2IN 56 CONECT N4 3 C18 HN41 HN42 CONECT N5 2 C18 HN5 CONECT C18 3 N4 N5 C14 CONECT C14 3 C18 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C17 H12 CONECT C17 3 C12 C16 C11 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C11 4 C17 N3 H111 H112 CONECT N3 3 C11 C10 HN3 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 4 C10 N2 H81 H82 CONECT N2 3 C8 C7 HN2 CONECT C7 3 N2 O4 C5 CONECT O4 1 C7 CONECT C5 4 C7 C6 N1 H5 CONECT C6 4 C5 O3 H61 H62 CONECT O3 2 C6 HO3 CONECT N1 3 C5 S1 HN1 CONECT S1 4 N1 O2 O1 C1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C1 4 S1 C4 H11 H12A CONECT C4 3 C1 C3 C19 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C21 H2 CONECT C21 3 C2 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C4 C20 H19 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN3 1 N3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 END HET 2IN 56 HETNAM 2IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BEN HETNAM 2 2IN ZYL}GLYCINAMIDE FORMUL 2IN C20 H25 N5 O5 S1 RESIDUE 2IP 34 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 HO42 CONECT O43 2 P4 HO43 CONECT P1 4 O1 O11 O12 O13 CONECT O11 1 P1 CONECT O12 2 P1 HO12 CONECT O13 2 P1 HO13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO12 1 O12 CONECT HO13 1 O13 END HET 2IP 34 HETNAM 2IP D-MYO-INOSITOL-1,4-BISPHOSPHATE FORMUL 2IP C6 H14 O12 P2 RESIDUE 2IW 53 CONECT C1 4 C2 C3 C4 H1 CONECT N1 3 C4 C5 C23 CONECT O1 1 C4 CONECT C2 4 C1 C7 C8 H2 CONECT N2 2 C15 C16 CONECT O2 1 C5 CONECT C3 4 C1 C5 C6 H3 CONECT N3 3 C10 C11 HN3 CONECT O3 1 C11 CONECT C4 3 C1 N1 O1 CONECT C5 3 N1 O2 C3 CONECT C6 4 C3 C8 C9 H6 CONECT C7 3 C2 C9 H7 CONECT C8 4 C2 C6 H8 H8A CONECT C9 3 C6 C7 H9 CONECT C10 3 N3 C15 C19 CONECT C11 3 N3 O3 C26 CONECT C12 3 C13 C16 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 C17 CONECT C15 3 N2 C10 C14 CONECT C16 3 N2 C12 H16 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C10 C18 H19 CONECT C20 4 C13 H20 H20A H20B CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 N1 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C11 C21 C25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 END HET 2IW 53 HETSYN 2IW IWR-2 HETNAM 2IW 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H HETNAM 2 2IW -4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)ben HETNAM 3 2IW zamide FORMUL 2IW C26 H21 N3 O3 RESIDUE 2J0 76 CONECT C14 3 C13 C18 C39 CONECT C13 3 C14 N4 C15 CONECT N4 2 C13 C7 CONECT C7 3 N4 C8 C6 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 C11 H9 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 N1 H12 CONECT C10 3 C8 N1 C1 CONECT N1 3 C12 C10 RU CONECT C18 3 C14 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C13 C16 N3 CONECT N3 2 C15 C6 CONECT C6 3 C7 N3 C5 CONECT C5 3 C6 C1 C4 CONECT C1 3 C10 C5 N2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N2 H2 CONECT N2 3 C1 C2 RU CONECT N12 3 RU C36 C38 CONECT C36 3 N12 C29 C35 CONECT C38 3 N12 C37 H38 CONECT N5 3 RU C20 C19 CONECT C20 3 N5 C21 H20 CONECT C21 3 C20 N6 H21 CONECT N6 2 C21 C22 CONECT C19 3 N5 C22 C26 CONECT C22 3 N6 C19 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N7 C26 CONECT N7 2 C25 C27 CONECT C27 3 N7 C28 H27 CONECT C28 3 C27 N8 H28 CONECT C26 3 C19 C25 N8 CONECT N8 3 RU C28 C26 CONECT N9 3 RU C29 C30 CONECT C29 3 C36 N9 C32 CONECT C30 3 N9 C31 H30 CONECT C31 3 C30 N10 H31 CONECT N10 2 C31 C32 CONECT C32 3 C29 N10 C33 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C36 C34 N11 CONECT N11 2 C35 C37 CONECT C37 3 C38 N11 H37 CONECT C39 4 C14 H392 H39 H391 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H38 1 C38 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H392 1 C39 CONECT H39 1 C39 CONECT H391 1 C39 END HET 2J0 76 HETNAM 2J0 (10-methyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~ HETNAM 2 2J0 ,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10 HETNAM 3 2J0 ~)]ruthenium(2+) FORMUL 2J0 C39 H24 N12 Ru1 2+ RESIDUE 2J1 29 CONECT CL 1 C1 CONECT C1 3 CL C2 C12 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C6 C4 CONECT C6 3 C3 C7 C5 CONECT C7 4 C6 C8 H2 H3 CONECT C8 4 C7 C9 H4 H5 CONECT C9 4 C8 C10 H6 H7 CONECT C10 4 C9 C5 H8 H9 CONECT C5 3 C6 C10 N CONECT N 3 C5 C4 H10 CONECT C4 3 C3 N C11 CONECT C11 3 C4 C12 H11 CONECT C12 3 C1 C11 C13 CONECT C13 3 C12 O2 O1 CONECT O2 2 C13 H12 CONECT O1 1 C13 CONECT H1 1 C2 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 N CONECT H11 1 C11 CONECT H12 1 O2 END HET 2J1 29 HETNAM 2J1 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic a HETNAM 2 2J1 cid FORMUL 2J1 C13 H12 Cl1 N1 O2 RESIDUE 2J2 29 CONECT C4 3 C5 C9 N CONECT C5 3 C4 C6 C2 CONECT C6 4 C5 C7 H1 H2 CONECT C7 4 C6 C8 H3 H4 CONECT C8 4 C7 C9 H5 H6 CONECT C10 3 O1 O C9 CONECT O1 2 C10 H7 CONECT O 1 C10 CONECT C9 4 C4 C8 C10 H8 CONECT C2 3 C5 C1 C3 CONECT C1 3 C2 C H9 CONECT N 3 C4 C3 H10 CONECT C3 3 C2 N C11 CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 C H12 CONECT C 3 C1 C12 CL CONECT CL 1 C CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 O1 CONECT H8 1 C9 CONECT H9 1 C1 CONECT H10 1 N CONECT H11 1 C11 CONECT H12 1 C12 END HET 2J2 29 HETNAM 2J2 (1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxy HETNAM 2 2J2 lic acid FORMUL 2J2 C13 H12 Cl1 N1 O2 RESIDUE 2J3 33 CONECT O1 2 C3 H1 CONECT O2 2 C4 C5 CONECT C3 4 O1 C4 C16 H2 CONECT O3 2 C6 C7 CONECT C4 4 O2 C3 H3 H4 CONECT O4 2 C8 H5 CONECT C5 4 O2 C15 C6 H6 CONECT C16 4 C3 H7 H8 H9 CONECT C15 4 C5 H10 H11 H12 CONECT C6 4 O3 C5 H13 H14 CONECT C7 4 O3 C14 C8 H15 CONECT C14 4 C7 H16 H17 H18 CONECT C8 4 O4 C7 H19 H20 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 O4 CONECT H6 1 C5 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 C7 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C8 CONECT H20 1 C8 END HET 2J3 33 HETNAM 2J3 (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}p HETNAM 2 2J3 ropan-1-ol FORMUL 2J3 C9 H20 O4 RESIDUE 2J5 30 CONECT C4 3 N C3 H1 CONECT C5 3 N1 C1 N CONECT C6 4 N1 C7 H2 H3 CONECT N1 3 C5 C6 H4 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 C12 H8 CONECT C12 3 C7 C11 O CONECT O 2 C12 H9 CONECT C1 3 C5 C C2 CONECT C 4 C1 H10 H11 H12 CONECT N 2 C4 C5 CONECT C3 3 C4 C2 H13 CONECT C2 3 C1 C3 H14 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 N1 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 O CONECT H10 1 C CONECT H11 1 C CONECT H12 1 C CONECT H13 1 C3 CONECT H14 1 C2 END HET 2J5 30 HETNAM 2J5 2-{[(3-methylpyridin-2-yl)amino]methyl}phenol FORMUL 2J5 C13 H14 N2 O1 RESIDUE 2J6 35 CONECT C9 3 C10 C8 C14 CONECT C2 3 C1 C3 H1 CONECT C10 3 C9 C11 H2 CONECT C4 3 N5 C3 N7 CONECT N5 2 C4 C6 CONECT C6 3 N5 C1 H3 CONECT C1 3 C2 C6 H4 CONECT C3 3 C2 C4 C17 CONECT N7 3 C4 C8 H5 CONECT C8 4 C9 N7 H6 H7 CONECT C11 3 C10 C12 H8 CONECT C12 3 C11 C13 F16 CONECT C13 3 C12 C14 H9 CONECT C14 3 C9 C13 O15 CONECT O15 2 C14 H10 CONECT F16 1 C12 CONECT C17 3 C3 N18 N22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C20 N22 H13 CONECT N22 2 C17 C21 CONECT H1 1 C2 CONECT H2 1 C10 CONECT H3 1 C6 CONECT H4 1 C1 CONECT H5 1 N7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C11 CONECT H9 1 C13 CONECT H10 1 O15 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C21 END HET 2J6 35 HETNAM 2J6 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}meth HETNAM 2 2J6 yl)phenol FORMUL 2J6 C16 H13 F1 N4 O1 RESIDUE 2J7 42 CONECT C7 4 N8 C5 H1 H2 CONECT N8 3 C7 C9 H3 CONECT C9 3 N8 C10 N14 CONECT C2 3 C1 C3 H4 CONECT C10 3 C9 C11 H5 CONECT C4 3 C3 C5 O24 CONECT C6 3 C1 C5 H6 CONECT C1 3 C2 C6 H7 CONECT C3 3 C2 C4 H8 CONECT C5 3 C7 C4 C6 CONECT C11 3 C10 N12 N15 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 H9 CONECT N14 2 C9 C13 CONECT N15 3 C11 C16 H10 CONECT C16 4 N15 C17 H11 H12 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H13 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 C21 H15 CONECT C21 3 C20 C22 H16 CONECT C22 3 C17 C21 O23 CONECT O23 2 C22 H17 CONECT O24 2 C4 H18 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 N8 CONECT H4 1 C2 CONECT H5 1 C10 CONECT H6 1 C6 CONECT H7 1 C1 CONECT H8 1 C3 CONECT H9 1 C13 CONECT H10 1 N15 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 O23 CONECT H18 1 O24 END HET 2J7 42 HETNAM 2J7 2,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol FORMUL 2J7 C18 H18 N4 O2 RESIDUE 2J8 66 CONECT SE1 2 C05 C07 CONECT SE2 2 C12 C14 CONECT SE3 2 C19 C21 CONECT C01 3 C02 C21 N22 CONECT C02 3 C01 N03 O25 CONECT N03 3 C02 C04 HN03 CONECT C04 4 N03 C05 C28 H04 CONECT C05 3 SE1 C04 N24 CONECT C07 3 SE1 C08 H07 CONECT C08 3 C07 C09 N24 CONECT C09 3 C08 N10 O26 CONECT N10 3 C09 C11 HN10 CONECT C11 4 N10 C12 C31 H11 CONECT C12 3 SE2 C11 N23 CONECT C14 3 SE2 C15 H14 CONECT C15 3 C14 C16 N23 CONECT C16 3 C15 N17 O27 CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 C34 H18 CONECT C19 3 SE3 C18 N22 CONECT C21 3 SE3 C01 H21 CONECT N22 2 C01 C19 CONECT N23 2 C12 C15 CONECT N24 2 C05 C08 CONECT O25 1 C02 CONECT O26 1 C09 CONECT O27 1 C16 CONECT C28 4 C04 C29 C30 H28 CONECT C29 4 C28 H29 H29A H29B CONECT C30 4 C28 H30 H30A H30B CONECT C31 4 C11 C32 C33 H31 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT C34 4 C18 C35 C36 H34 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 H36 H36A H36B CONECT HN03 1 N03 CONECT H04 1 C04 CONECT H07 1 C07 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 2J8 66 HETSYN 2J8 cyclic-tris-(S)-valineselenazole, QZ59-SSS HETNAM 2J8 (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena HETNAM 2 2J8 -3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12, HETNAM 3 2J8 15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2, HETNAM 4 2J8 9,16-trione FORMUL 2J8 C24 H30 N6 O3 Se3 RESIDUE 2J9 27 CONECT CAG 4 CAH CAN H1 H2 CONECT CAH 4 CAG CAN H3 H4 CONECT CAN 4 CAG CAH NAO H5 CONECT NAO 3 CAN CAI CAL CONECT CAI 4 NAO NAJ H6 H7 CONECT NAJ 3 CAI SAP H8 CONECT SAP 4 NAJ OAA OAB CAM CONECT OAA 1 SAP CONECT OAB 1 SAP CONECT CAM 3 SAP CAL CAF CONECT CAL 3 NAO CAM CAE CONECT CAE 3 CAL CAD H9 CONECT CAD 3 CAE CAK H10 CONECT CAK 3 CAD FAC CAF CONECT FAC 1 CAK CONECT CAF 3 CAM CAK H11 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 CAN CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 NAJ CONECT H9 1 CAE CONECT H10 1 CAD CONECT H11 1 CAF END HET 2J9 27 HETNAM 2J9 4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadi HETNAM 2 2J9 azine 1,1-dioxide FORMUL 2J9 C10 H11 F1 N2 O2 S1 RESIDUE 2JA 29 CONECT OAE 2 PAN H1 CONECT PAN 4 OAE OAF OAB OAL CONECT OAF 1 PAN CONECT OAB 2 PAN H2 CONECT OAL 2 PAN PAO CONECT PAO 4 OAL OAG OAC CAK CONECT OAG 1 PAO CONECT OAC 2 PAO H3 CONECT CAK 4 PAO CAI H4 H5 CONECT CAI 4 CAK CAH H6 H7 CONECT CAH 3 CAI CAM H8 CONECT CAM 3 CAH CAA CAJ CONECT CAA 4 CAM H11 H12 H13 CONECT CAJ 4 CAM OAD H14 H15 CONECT OAD 2 CAJ H16 CONECT H1 1 OAE CONECT H2 1 OAB CONECT H3 1 OAC CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAH CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAJ CONECT H15 1 CAJ CONECT H16 1 OAD END HET 2JA 29 HETNAM 2JA [(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phos HETNAM 2 2JA phinic acid FORMUL 2JA C6 H14 O7 P2 RESIDUE 2JC 16 CONECT N 3 CA C3 H1 CONECT CA 4 N C H3 H4 CONECT C 3 CA O O1 CONECT O 1 C CONECT C1 4 C3 H5 H6 H2 CONECT C3 4 N C1 H7 H8 CONECT O1 2 C H9 CONECT H1 1 N CONECT H3 1 CA CONECT H4 1 CA CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 O1 CONECT H2 1 C1 END HET 2JC 16 HETNAM 2JC N-ethylglycine FORMUL 2JC C4 H9 N1 O2 RESIDUE 2JD 27 CONECT C16 3 O3 C17 O1 CONECT O3 1 C16 CONECT C17 4 C16 O4 C18 H15 CONECT O4 2 C17 H16 CONECT C18 4 C17 C19 C20 C21 CONECT C19 4 C18 O2P H17 H18 CONECT C20 4 C18 H19 H20 H21 CONECT C21 4 C18 H22 H23 H24 CONECT P 4 O1P O2P O3P OXT CONECT O1P 1 P CONECT O2P 2 C19 P CONECT O3P 2 P H4 CONECT H15 1 C17 CONECT H16 1 O4 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C21 CONECT OXT 2 P H27 CONECT H27 1 OXT CONECT H4 1 O3P CONECT O1 2 C16 HXT CONECT HXT 1 O1 END HET 2JD 27 HETNAM 2JD (2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoic ac HETNAM 2 2JD id FORMUL 2JD C6 H13 O7 P1 RESIDUE 2JE 20 CONECT C4 3 N3 C5 H1 CONECT N3 3 C4 C2 H2 CONECT C2 3 N3 N4 H3 CONECT N4 2 C2 C5 CONECT C5 3 C4 N4 C22 CONECT O6 1 C22 CONECT C22 3 C5 O6 S1 CONECT S1 2 C22 C11 CONECT C11 4 S1 C12 H5 H6 CONECT C12 4 C11 N1 H7 H8 CONECT N1 3 C12 H9 H4 CONECT H1 1 C4 CONECT H2 1 N3 CONECT H3 1 C2 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 N1 CONECT H4 1 N1 END HET 2JE 20 HETNAM 2JE S-(2-aminoethyl) 1H-imidazole-4-carbothioate FORMUL 2JE C6 H9 N3 O1 S1 RESIDUE 2JF 44 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA OG H5 H6 CONECT OG 2 CB C8 CONECT C8 3 OG O18 C9 CONECT O18 1 C8 CONECT C9 4 C8 C10 H7 H8 CONECT C10 4 C9 C11 H9 H10 CONECT C11 4 C10 N12 H11 H12 CONECT N12 3 C11 C13 H13 CONECT C13 3 N12 O19 C14 CONECT O19 1 C13 CONECT C14 4 C13 O20 C15 H14 CONECT O20 2 C14 H15 CONECT C15 4 C14 C16 H16 H17 CONECT C16 4 C15 C21 C17 H18 CONECT C21 4 C16 H19 H20 H21 CONECT C17 4 C16 H22 H23 H24 CONECT C 3 CA O H25 CONECT O 1 C CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 N12 CONECT H14 1 C14 CONECT H15 1 O20 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C END HET 2JF 44 HETNAM 2JF (2S)-2-amino-3-oxopropyl 4-{[(2S)-2-hydroxy-4-methylpen HETNAM 2 2JF tanoyl]amino}butanoate FORMUL 2JF C13 H24 N2 O5 RESIDUE 2JG 30 CONECT C8 3 C10 OG O9 CONECT C10 4 C8 C11 H1 H2 CONECT C11 4 C10 C12 H3 H4 CONECT O 1 C CONECT C12 4 C11 C13 H5 H6 CONECT C13 4 C12 C14 H7 H8 CONECT C14 4 C13 H9 H10 H11 CONECT N 3 CA H12 H13 CONECT CA 4 N CB C H15 CONECT CB 4 CA OG H16 H17 CONECT OG 2 C8 CB CONECT O9 1 C8 CONECT C 3 O CA H18 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 N CONECT H13 1 N CONECT H15 1 CA CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 C END HET 2JG 30 HETNAM 2JG (2S)-2-amino-3-oxopropyl hexanoate FORMUL 2JG C9 H17 N1 O3 RESIDUE 2JH 23 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C1 H4 CONECT CB 4 CA CG H5 H6 CONECT C1 3 CA O O1 CONECT O 1 C1 CONECT CG 4 CB CD1 CD2 H8 CONECT CD1 4 CG CE H9 H10 CONECT CD2 4 CG CE H11 H12 CONECT CE 4 CD1 CD2 H13 H14 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H8 1 CG CONECT H9 1 CD1 CONECT H10 1 CD1 CONECT H11 1 CD2 CONECT H12 1 CD2 CONECT H13 1 CE CONECT H14 1 CE CONECT O1 2 C1 H3 CONECT H3 1 O1 END HET 2JH 23 HETNAM 2JH 3-cyclobutyl-L-alanine FORMUL 2JH C7 H13 N1 O2 RESIDUE 2JJ 24 CONECT OAC 2 PAL H1 CONECT PAL 4 OAC OAE OAF CAI CONECT OAE 1 PAL CONECT OAF 2 PAL H2 CONECT CAI 4 PAL CAG H3 H4 CONECT CAG 4 CAI CB H5 H12 CONECT CB 4 CAG CA H6 H13 CONECT CA 4 CB N C H7 CONECT N 3 CA H8 H9 CONECT C 3 CA O OXT CONECT O 2 C H11 CONECT OXT 1 C CONECT H1 1 OAC CONECT H2 1 OAF CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 CAG CONECT H6 1 CB CONECT H7 1 CA CONECT H8 1 N CONECT H9 1 N CONECT H11 1 O CONECT H12 1 CAG CONECT H13 1 CB END HET 2JJ 24 HETNAM 2JJ 5-phosphono-D-norvaline FORMUL 2JJ C5 H12 N1 O5 P1 RESIDUE 2JK 27 CONECT O1 2 C2 H1 CONECT C2 3 O1 O2 C1 CONECT O2 1 C2 CONECT C1 3 C2 N1 C3 CONECT N1 2 C1 C10 CONECT C10 3 N1 C9 C5 CONECT C9 3 C10 C8 H2 CONECT C8 3 C9 CL2 C7 CONECT CL2 4 C8 H3 H4 H5 CONECT C7 3 C8 C6 H6 CONECT C6 3 C7 CL1 C5 CONECT CL1 4 C6 H7 H8 H9 CONECT C5 3 C10 C6 C4 CONECT C4 3 C5 O3 C3 CONECT O3 2 C4 H10 CONECT C3 3 C1 C4 H11 CONECT H1 1 O1 CONECT H2 1 C9 CONECT H3 1 CL2 CONECT H4 1 CL2 CONECT H5 1 CL2 CONECT H6 1 C7 CONECT H7 1 CL1 CONECT H8 1 CL1 CONECT H9 1 CL1 CONECT H10 1 O3 CONECT H11 1 C3 END HET 2JK 27 HETNAM 2JK 4-hydroxy-5,7-dimethylquinoline-2-carboxylic acid FORMUL 2JK C12 H11 N1 O3 RESIDUE 2JL 46 CONECT N 3 CA CAO H1 CONECT CA 4 N C CB H3 CONECT CAF 3 CAG CAI H4 CONECT CAG 3 CAF CAJ H5 CONECT CAH 3 CAK CAU H6 CONECT CAI 3 CAF CAV H7 CONECT CAJ 3 CAG CAX H8 CONECT CAK 3 CAH CAY H9 CONECT CAL 3 CAM CAV H10 CONECT CAM 3 CAL CAW H11 CONECT CAN 3 CAU CAW H12 CONECT CAO 4 N CAP H13 H14 CONECT CAP 4 CAO NAZ H15 H16 CONECT CAT 3 CAU NAZ OAC CONECT CAU 3 CAH CAN CAT CONECT CAV 3 CAI CAL CAX CONECT CAW 3 CAM CAN CAY CONECT CAX 3 CAJ CAV CAY CONECT CAY 3 CAK CAW CAX CONECT C 3 CA O OXT CONECT O 1 C CONECT NAZ 3 CAP CAT CB CONECT OAC 1 CAT CONECT CB 4 CA NAZ CG H17 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG H18 CONECT OXT 2 C H19 CONECT H1 1 N CONECT H3 1 CA CONECT H4 1 CAF CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAI CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 CAL CONECT H11 1 CAM CONECT H12 1 CAN CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAP CONECT H16 1 CAP CONECT H17 1 CB CONECT H18 1 OD2 CONECT H19 1 OXT END HET 2JL 46 HETNAM 2JL (2S,3R)-1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dica HETNAM 2 2JL rboxylic acid FORMUL 2JL C21 H18 N2 O5 RESIDUE 2JM 21 CONECT C4 3 C5 C3 O2 CONECT C5 3 C4 C6 BR8 CONECT C6 3 C5 C1 H1 CONECT C10 3 C11 N14 C3 CONECT C13 3 BR1 C12 N14 CONECT BR1 1 C13 CONECT C12 3 C13 BR2 C11 CONECT BR2 1 C12 CONECT C11 3 C10 C12 BR3 CONECT BR3 1 C11 CONECT N14 3 C10 C13 H2 CONECT C3 3 C4 C10 C2 CONECT C2 3 C3 C1 H3 CONECT O2 2 C4 H4 CONECT BR8 1 C5 CONECT C1 3 C6 C2 H5 CONECT H1 1 C6 CONECT H2 1 N14 CONECT H3 1 C2 CONECT H4 1 O2 CONECT H5 1 C1 END HET 2JM 21 HETNAM 2JM 2-bromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol FORMUL 2JM C10 H5 Br4 N1 O1 RESIDUE 2JN 25 CONECT OAE 1 CAG CONECT CAG 3 OAE CAQ O1 CONECT CAQ 4 CAG CAA NAC CAO CONECT CAA 4 CAQ H1 H2 H3 CONECT NAC 3 CAQ H4 H5 CONECT CAO 4 CAQ CAM H7 H8 CONECT CAM 4 CAO CAK H9 H10 CONECT CAK 4 CAM CAI H11 H12 CONECT CAI 4 CAK H13 H14 H15 CONECT O1 2 CAG H16 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 NAC CONECT H5 1 NAC CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAK CONECT H12 1 CAK CONECT H13 1 CAI CONECT H14 1 CAI CONECT H15 1 CAI CONECT H16 1 O1 END HET 2JN 25 HETNAM 2JN 2-methyl-D-norleucine FORMUL 2JN C7 H15 N1 O2 RESIDUE 2JQ 34 CONECT C13 3 C12 C14 H1 CONECT C15 3 C14 C16 H2 CONECT C17 3 C16 O18 O19 CONECT C20 4 C14 F21 F22 F23 CONECT O01 1 C02 CONECT C02 3 O01 N03 C11 CONECT N03 3 C02 C04 H3 CONECT C04 3 N03 C05 N10 CONECT C05 3 C04 C06 H4 CONECT C06 3 C05 C07 H5 CONECT C07 3 C06 C08 H6 CONECT C08 3 C07 C09 N10 CONECT C09 4 C08 H7 H8 H9 CONECT N10 2 C04 C08 CONECT C11 3 C02 C12 C16 CONECT C12 3 C13 C11 H10 CONECT C14 3 C13 C15 C20 CONECT C16 3 C15 C17 C11 CONECT O18 1 C17 CONECT O19 2 C17 H11 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT H1 1 C13 CONECT H2 1 C15 CONECT H3 1 N03 CONECT H4 1 C05 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 C09 CONECT H8 1 C09 CONECT H9 1 C09 CONECT H10 1 C12 CONECT H11 1 O19 END HET 2JQ 34 HETNAM 2JQ 2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl) HETNAM 2 2JQ benzoic acid FORMUL 2JQ C15 H11 F3 N2 O3 RESIDUE 2JR 50 CONECT CAH 4 CAI CAR H1 H2 CONECT CAI 4 CAH CAJ H3 H4 CONECT CAJ 4 CAI CAT H5 H6 CONECT CAT 4 CAJ CAS H7 H8 CONECT CAS 4 CAT CAR H9 H10 CONECT CAR 4 CAH CAS NAU CAQ CONECT NAU 3 CAR CAV CAW CONECT CAV 4 NAU CAY H12 H13 CONECT CAY 4 CAV CAX H14 H15 CONECT CAX 4 CAY CAW H16 H17 CONECT CAW 4 NAU CAX H18 H19 CONECT CAQ 3 CAR SAP CAG CONECT SAP 2 CAQ CAO CONECT CAG 3 CAQ NAF H20 CONECT NAF 2 CAG CAO CONECT CAO 3 SAP NAF CAN CONECT CAN 3 CAO CAM CAE CONECT CAM 3 CAN CAL H21 CONECT CAL 3 CAM CAK CAC CONECT CAK 3 CAL CAA H22 CONECT CAA 3 CAK NAB H23 CONECT NAB 3 CAA CAC H24 CONECT CAC 3 CAL NAB CAD CONECT CAD 3 CAC CAE H25 CONECT CAE 3 CAN CAD H26 CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 CAJ CONECT H6 1 CAJ CONECT H7 1 CAT CONECT H8 1 CAT CONECT H9 1 CAS CONECT H10 1 CAS CONECT H12 1 CAV CONECT H13 1 CAV CONECT H14 1 CAY CONECT H15 1 CAY CONECT H16 1 CAX CONECT H17 1 CAX CONECT H18 1 CAW CONECT H19 1 CAW CONECT H20 1 CAG CONECT H21 1 CAM CONECT H22 1 CAK CONECT H23 1 CAA CONECT H24 1 NAB CONECT H25 1 CAD CONECT H26 1 CAE END HET 2JR 50 HETNAM 2JR 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}- HETNAM 2 2JR 1H-indole FORMUL 2JR C21 H25 N3 S1 RESIDUE 2JT 67 CONECT C10 4 C09 C11 H1 H2 CONECT C13 4 C12 C14 H3 H4 CONECT C15 4 C14 C16 H5 H6 CONECT C17 4 C16 C18 H7 H8 CONECT C20 4 C21 C19 H9 H10 CONECT C21 4 C20 C22 H11 H12 CONECT C22 4 C21 C23 H13 H14 CONECT C24 4 C23 C25 H15 H16 CONECT O01 1 C02 CONECT C02 3 O01 O03 C09 CONECT O03 2 C02 C04 CONECT C04 4 O03 C05 C07 H17 CONECT C05 4 C04 O06 H18 H19 CONECT O06 2 C05 H20 CONECT C07 4 C04 O08 H21 H22 CONECT O08 2 C07 H23 CONECT C09 4 C10 C02 H24 H25 CONECT C11 4 C10 C12 H26 H27 CONECT C12 4 C13 C11 H28 H29 CONECT C14 4 C13 C15 H30 H31 CONECT C16 4 C15 C17 H32 H33 CONECT C18 4 C17 C19 H34 H35 CONECT C19 4 C20 C18 H36 H37 CONECT C23 4 C22 C24 H38 H39 CONECT C25 4 C24 H40 H41 H42 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C04 CONECT H18 1 C05 CONECT H19 1 C05 CONECT H20 1 O06 CONECT H21 1 C07 CONECT H22 1 C07 CONECT H23 1 O08 CONECT H24 1 C09 CONECT H25 1 C09 CONECT H26 1 C11 CONECT H27 1 C11 CONECT H28 1 C12 CONECT H29 1 C12 CONECT H30 1 C14 CONECT H31 1 C14 CONECT H32 1 C16 CONECT H33 1 C16 CONECT H34 1 C18 CONECT H35 1 C18 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C23 CONECT H39 1 C23 CONECT H40 1 C25 CONECT H41 1 C25 CONECT H42 1 C25 END HET 2JT 67 HETSYN 2JT 2-Stearoylglycerol, 2-Monostearin HETNAM 2JT 1,3-dihydroxypropan-2-yl octadecanoate FORMUL 2JT C21 H42 O4 RESIDUE 2JU 56 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' C3' O4' H5 CONECT C3' 4 C4' C2' O3' H6 CONECT C2' 4 C3' C1' H7 H8 CONECT C1' 4 C2' O4' N1 H9 CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H10 CONECT C5 3 C6 C4 C5M CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H11 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C5M 3 C5 N22 O21 CONECT N22 3 C5M C23 H12 CONECT C23 4 N22 C24 H13 H14 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C30 C28 CONECT C30 3 C29 C31 H15 CONECT C31 3 C30 C32 H16 CONECT C32 3 C31 C33 H17 CONECT C33 3 C32 C28 H18 CONECT C28 3 C29 C33 C27 CONECT C27 3 C28 C26 H19 CONECT C26 3 C27 C25 H20 CONECT C25 3 C24 C26 H21 CONECT O21 1 C5M CONECT O3' 2 C3' H22 CONECT H2 1 O2P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 C2' CONECT H8 1 C2' CONECT H9 1 C1' CONECT H10 1 C6 CONECT H11 1 N3 CONECT H12 1 N22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C33 CONECT H19 1 C27 CONECT H20 1 C26 CONECT H21 1 C25 CONECT H22 1 O3' CONECT O3P 2 P H1 CONECT H1 1 O3P END HET 2JU 56 HETNAM 2JU 2'-deoxy-5-[(naphthalen-1-ylmethyl)carbamoyl]uridine 5' HETNAM 2 2JU -(dihydrogen phosphate) FORMUL 2JU C21 H22 N3 O9 P1 RESIDUE 2JW 49 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 CAR C6 CONECT CAR 4 C5 H2 H3 H4 CONECT C6 3 C5 N1 H5 CONECT N1 3 C2 C6 CAJ CONECT CAJ 4 N1 OAF CAI H6 CONECT OAF 2 CAJ CAE CONECT CAI 4 CAJ CAG H7 H8 CONECT CAG 4 CAI OAH CAE H9 CONECT OAH 2 CAG CAB CONECT CAE 4 OAF CAG CAC H10 CONECT CAC 4 CAE OAD H11 H12 CONECT OAD 2 CAC CAB CONECT CAB 4 OAH OAD PAA CAU CONECT PAA 4 CAB OBA OBC OBB CONECT OBA 2 PAA H13 CONECT OBC 1 PAA CONECT OBB 2 PAA H14 CONECT CAU 3 CAB CAV CAZ CONECT CAV 3 CAU CAW H15 CONECT CAW 3 CAV CAX H16 CONECT CAX 3 CAW NCA CAY CONECT NCA 3 CAX OCA OCB CONECT OCA 1 NCA CONECT OCB 1 NCA CONECT CAY 3 CAX CAZ H17 CONECT CAZ 3 CAU CAY H18 CONECT H1 1 N3 CONECT H2 1 CAR CONECT H3 1 CAR CONECT H4 1 CAR CONECT H5 1 C6 CONECT H6 1 CAJ CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 CAE CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 OBA CONECT H14 1 OBB CONECT H15 1 CAV CONECT H16 1 CAW CONECT H17 1 CAY CONECT H18 1 CAZ END HET 2JW 49 HETNAM 2JW 1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene HETNAM 2 2JW ]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1 HETNAM 3 2JW H,3H)-dione FORMUL 2JW C17 H18 N3 O10 P1 RESIDUE 2JX 25 CONECT C2 3 N3 S1 N6 CONECT N3 3 C2 C4 H1 CONECT S1 1 C2 CONECT C4 3 N3 N5 C7 CONECT N5 2 C4 N6 CONECT N6 3 C2 N5 H2 CONECT C7 4 C4 C8 O12 H3 CONECT C8 4 C7 O9 H4 H5 CONECT O9 2 C8 C10 CONECT C10 3 O9 C11 C16 CONECT C11 3 C10 O12 C13 CONECT O12 2 C7 C11 CONECT C13 3 C11 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C14 C16 H8 CONECT C16 3 C10 C15 H9 CONECT H1 1 N3 CONECT H2 1 N6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 END HET 2JX 25 HETNAM 2JX 5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3 HETNAM 2 2JX H-1,2,4-triazole-3-thione FORMUL 2JX C10 H9 N3 O2 S1 RESIDUE 2JY 26 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 CL1 CONECT C04 3 C03 C05 CL2 CONECT C05 3 C04 C06 O09 CONECT C06 3 C01 C05 H3 CONECT CL1 1 C03 CONECT CL2 1 C04 CONECT O09 2 C05 C10 CONECT C10 4 O09 C11 H4 H5 CONECT C11 3 C10 O12 C15 CONECT O12 2 C11 C13 CONECT C13 3 O12 C14 C16 CONECT C14 3 C13 C15 H6 CONECT C15 3 C11 C14 H7 CONECT C16 3 C13 O17 O18 CONECT O17 2 C16 H8 CONECT O18 1 C16 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C06 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 O17 END HET 2JY 26 HETNAM 2JY 5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid FORMUL 2JY C12 H8 Cl2 O4 RESIDUE 2JZ 64 CONECT C4 3 C7 C3 H4 CONECT C5 3 C8 C13 H5 CONECT C6 3 C21 C3 H6 CONECT C7 3 C4 C24 H7 CONECT C8 3 C5 C18 H8 CONECT C10 3 C20 C12 H10 CONECT C13 3 C5 N29 H13 CONECT C15 3 C20 C25 H15 CONECT C17 4 C16 N33 H17 H17A CONECT C20 3 C10 C15 N35 CONECT C21 3 C6 C24 C16 CONECT C22 3 C11 C18 N29 CONECT C24 3 C7 C21 F38 CONECT C26 3 N30 N31 N33 CONECT C28 3 N31 N32 N35 CONECT C1 4 O36 H1 H1A H1B CONECT C2 4 O37 H2 H2A H2B CONECT C3 3 C4 C6 H3 CONECT C9 3 C11 C19 H9 CONECT C11 3 C22 C9 H11 CONECT C12 3 C10 C23 H12 CONECT C14 3 C18 C19 H14 CONECT C16 4 C17 C21 H16 H16A CONECT C18 3 C8 C22 C14 CONECT C19 3 C9 C14 N34 CONECT C23 3 C12 C25 O36 CONECT C25 3 C15 C23 O37 CONECT C27 3 N30 N32 N34 CONECT N29 2 C13 C22 CONECT N30 2 C26 C27 CONECT N31 2 C26 C28 CONECT N32 2 C28 C27 CONECT N33 3 C17 C26 HN33 CONECT N34 3 C19 C27 HN34 CONECT N35 3 C20 C28 HN35 CONECT O36 2 C1 C23 CONECT O37 2 C2 C25 CONECT F38 1 C24 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN33 1 N33 CONECT HN34 1 N34 CONECT HN35 1 N35 END HET 2JZ 64 HETNAM 2JZ N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethy HETNAM 2 2JZ l]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine FORMUL 2JZ C28 H26 F1 N7 O2 RESIDUE 2K0 53 CONECT C1 3 C2 C H1 CONECT C2 3 C1 C3 CL CONECT C3 3 C2 C7 C4 CONECT C7 3 C3 C8 O1 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 N H2 CONECT C10 3 C11 N1 N CONECT C11 3 C8 C10 C12 CONECT C12 3 C11 C13 H3 CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 N1 H4 CONECT C15 3 C13 C16 C17 CONECT C16 3 C15 N2 H5 CONECT C19 4 C20 C18 H6 H7 CONECT C20 4 C19 N4 H8 H9 CONECT C21 4 C22 N4 H10 H11 CONECT C22 4 C21 C18 H12 H13 CONECT CL 1 C2 CONECT C4 3 C3 C5 H14 CONECT C5 3 C4 C6 C CONECT C6 4 C5 O H15 H16 CONECT O 2 C6 H17 CONECT C 3 C1 C5 H18 CONECT O1 1 C7 CONECT N1 2 C10 C14 CONECT N 3 C9 C10 H19 CONECT C17 3 C15 N3 H20 CONECT N3 3 C17 N2 C18 CONECT N2 2 C16 N3 CONECT C18 4 C19 C22 N3 H21 CONECT N4 3 C20 C21 H22 CONECT H1 1 C1 CONECT H2 1 C9 CONECT H3 1 C12 CONECT H4 1 C14 CONECT H5 1 C16 CONECT H6 1 C19 CONECT H7 1 C19 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C4 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 O CONECT H18 1 C CONECT H19 1 N CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 N4 END HET 2K0 53 HETNAM 2K0 [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl HETNAM 2 2K0 )-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methan HETNAM 3 2K0 one FORMUL 2K0 C23 H22 Cl1 N5 O2 RESIDUE 2K1 15 CONECT O 1 C5 CONECT C5 3 O O1 C4 CONECT O1 2 C5 H1 CONECT C4 3 C5 C3 O2 CONECT C3 3 C4 C2 H2 CONECT C2 3 C3 C1 H3 CONECT O2 2 C4 C1 CONECT C1 3 C2 O2 C CONECT C 4 C1 H4 H5 H6 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 C CONECT H5 1 C CONECT H6 1 C END HET 2K1 15 HETNAM 2K1 5-methylfuran-2-carboxylic acid FORMUL 2K1 C6 H6 O3 RESIDUE 2K2 73 CONECT OAD 1 CAX CONECT CAX 3 OAD NAU CBB CONECT NAU 3 CAX CAS H29 CONECT CAS 4 NAU CBA H1 H30 CONECT CBA 3 CAS CBB CBG CONECT CBB 3 CAX CBA CBH CONECT CBH 3 CBB CBC CBI CONECT CBC 3 CBH CAO CBE CONECT CAO 3 CBC CAI H2 CONECT CAI 3 CAO CAK H3 CONECT CAK 3 CAI CAQ H4 CONECT CAQ 3 CAK CBE H5 CONECT CBE 3 CBC CAQ NBN CONECT NBM 3 CAB CAY CBL CONECT CBI 3 CBH CBJ NBN CONECT CBJ 3 CBI CBG NBO CONECT CBG 3 CBA CBJ CBD CONECT CBD 3 CBG CAP CBF CONECT CAP 3 CBD CAJ H6 CONECT CAJ 3 CAP CAL H7 CONECT CAL 3 CAJ CAR H8 CONECT CAR 3 CAL CBF H9 CONECT CBF 3 CBD CAR NBO CONECT NBN 3 CBE CBI CBK CONECT CBQ 4 CBP CAC OAW NBO CONECT CBP 4 CBQ OAV CBL H10 CONECT OAV 2 CBP CAA CONECT CAA 4 OAV H11 H12 H13 CONECT CAC 4 CBQ H14 H15 H16 CONECT OAW 2 CBQ CBK CONECT CBK 4 NBN OAW CAT H17 CONECT CAT 4 CBK CBL H18 H19 CONECT CAB 4 NBM H20 H21 H22 CONECT CAY 3 NBM OAE CAZ CONECT OAE 1 CAY CONECT CAZ 3 CAY CAM CAN CONECT CAM 3 CAZ CAG H23 CONECT CAG 3 CAM CAF H24 CONECT CAF 3 CAG CAH H25 CONECT CAH 3 CAF CAN H26 CONECT CAN 3 CAZ CAH H27 CONECT NBO 3 CBJ CBF CBQ CONECT CBL 4 NBM CBP CAT H28 CONECT H1 1 CAS CONECT H2 1 CAO CONECT H3 1 CAI CONECT H4 1 CAK CONECT H5 1 CAQ CONECT H6 1 CAP CONECT H7 1 CAJ CONECT H8 1 CAL CONECT H9 1 CAR CONECT H10 1 CBP CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAC CONECT H17 1 CBK CONECT H18 1 CAT CONECT H19 1 CAT CONECT H20 1 CAB CONECT H21 1 CAB CONECT H22 1 CAB CONECT H23 1 CAM CONECT H24 1 CAG CONECT H25 1 CAF CONECT H26 1 CAH CONECT H27 1 CAN CONECT H28 1 CBL CONECT H29 1 NAU CONECT H30 1 CAS END HET 2K2 73 HETSYN 2K2 N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,1 HETSYN 2 2K2 6-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h HETSYN 3 2K2 ]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-N HETSYN 4 2K2 -methylbenzamide HETNAM 2K2 PKC412 FORMUL 2K2 C35 H30 N4 O4 RESIDUE 2K4 16 CONECT C5 3 C2 C9 H5 CONECT C2 3 C5 N6 C1 CONECT N6 3 C2 N7 H6 CONECT N7 2 N6 C3 CONECT C3 3 N7 C1 H3 CONECT C1 3 C2 C3 C4 CONECT C4 3 C1 C8 H4 CONECT C8 3 C4 C9 H8 CONECT C9 3 C5 C8 O10 CONECT O10 2 C9 H10 CONECT H5 1 C5 CONECT H6 1 N6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 O10 END HET 2K4 16 HETNAM 2K4 1H-INDAZOL-6-OL FORMUL 2K4 C7 H6 N2 O1 RESIDUE 2K5 57 CONECT C21 4 O2 H1 H2 H3 CONECT O2 2 C21 C16 CONECT C16 3 O2 C15 C17 CONECT C15 3 C16 C14 H4 CONECT C17 3 C16 C18 H5 CONECT C18 3 C17 O1 C19 CONECT O1 2 C18 C20 CONECT C20 4 O1 H6 H7 H8 CONECT C19 3 C18 C14 H9 CONECT C14 3 C15 C19 C13 CONECT C13 4 C14 C12 H10 H11 CONECT C12 4 C13 C11 H12 H13 CONECT C11 3 C12 C10 N5 CONECT C10 3 C11 C9 H14 CONECT N5 3 C11 N6 H15 CONECT N6 2 N5 C9 CONECT C9 3 C10 N6 N4 CONECT N4 3 C9 C8 H16 CONECT C8 3 N4 C7 N3 CONECT C7 3 C8 C6 H17 CONECT C6 3 C7 N2 H18 CONECT N2 2 C6 C5 CONECT N3 2 C8 C5 CONECT C5 3 N2 N3 N1 CONECT N1 3 C5 C4 H19 CONECT C4 4 N1 C3 H20 H21 CONECT C3 3 C4 C2 O CONECT C2 3 C3 C1 H22 CONECT O 2 C3 N CONECT N 2 O C1 CONECT C1 3 C2 N C CONECT C 4 C1 H23 H24 H25 CONECT H1 1 C21 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C15 CONECT H5 1 C17 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C19 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C10 CONECT H15 1 N5 CONECT H16 1 N4 CONECT H17 1 C7 CONECT H18 1 C6 CONECT H19 1 N1 CONECT H20 1 C4 CONECT H21 1 C4 CONECT H22 1 C2 CONECT H23 1 C CONECT H24 1 C CONECT H25 1 C END HET 2K5 57 HETNAM 2K5 N~4~-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl} HETNAM 2 2K5 -N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4- HETNAM 3 2K5 diamine FORMUL 2K5 C22 H25 N7 O3 RESIDUE 2K6 31 CONECT C1 4 O1 H1 H2 H3 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C7 H5 CONECT C5 3 C2 C6 H6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C4 C6 C8 CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 C10 H9 H10 CONECT C10 3 C9 C11 O2 CONECT C11 4 C10 H13 H14 H15 CONECT C12 4 C8 C13 H16 H17 CONECT C13 2 C12 N1 CONECT N1 1 C13 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C12 CONECT O2 1 C10 END HET 2K6 31 HETNAM 2K6 (3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile FORMUL 2K6 C13 H15 N1 O2 RESIDUE 2K7 57 CONECT C1 3 C2 N C CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 O CONECT N6 3 C9 N5 H2 CONECT C7 3 C8 C6 H3 CONECT C8 3 C7 N4 N3 CONECT C9 3 N6 C10 N4 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 N5 CONECT C12 4 C11 C13 H5 H6 CONECT C13 4 C12 C14 H7 H8 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 H10 CONECT C19 3 C14 C18 H11 CONECT C20 4 O1 H12 H13 H14 CONECT C21 4 O2 H15 H16 H17 CONECT O2 2 C21 C17 CONECT C17 3 C16 O2 C18 CONECT C18 3 C19 C17 O1 CONECT O1 2 C20 C18 CONECT N5 2 N6 C11 CONECT N4 3 C8 C9 H18 CONECT C6 3 C7 N2 H19 CONECT N2 2 C6 C5 CONECT N3 2 C8 C5 CONECT C5 3 N2 N3 N1 CONECT N1 3 C5 C4 H20 CONECT C4 4 C3 N1 H21 H22 CONECT O 2 C3 N CONECT N 2 C1 O CONECT C 4 C1 H23 H24 H25 CONECT H1 1 C2 CONECT H2 1 N6 CONECT H3 1 C7 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 N4 CONECT H19 1 C6 CONECT H20 1 N1 CONECT H21 1 C4 CONECT H22 1 C4 CONECT H23 1 C CONECT H24 1 C CONECT H25 1 C END HET 2K7 57 HETNAM 2K7 N~4~-{3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl} HETNAM 2 2K7 -N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4- HETNAM 3 2K7 diamine FORMUL 2K7 C22 H25 N7 O3 RESIDUE 2K8 24 CONECT O6A 2 C6A H1 CONECT C6A 3 O6A O6B C6 CONECT O6B 1 C6A CONECT C6 4 C6A N5 C7 H2 CONECT N5 3 C6 C4A H3 CONECT C4A 3 N5 C8A C4 CONECT C7 4 C6 N8 H4 H5 CONECT N8 3 C7 C8A H6 CONECT C8A 3 C4A N8 N1 CONECT N1 2 C8A C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H7 H8 CONECT N3 3 C2 C4 H9 CONECT C4 3 C4A N3 O4 CONECT O4 1 C4 CONECT H1 1 O6A CONECT H2 1 C6 CONECT H3 1 N5 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 N8 CONECT H7 1 N2 CONECT H8 1 N2 CONECT H9 1 N3 END HET 2K8 24 HETSYN 2K8 6-carboxy-5,6,7,8-tetrahydropterin HETNAM 2K8 (6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-car HETNAM 2 2K8 boxylic acid FORMUL 2K8 C7 H9 N5 O3 RESIDUE 2K9 34 CONECT O1 1 C9 CONECT C9 3 O1 C5 N2 CONECT C5 3 C9 N3 N1 CONECT N3 2 C5 C10 CONECT C10 3 N3 C6 H1 CONECT C6 3 C10 N1 H2 CONECT N1 3 C5 C6 C1 CONECT C1 3 N1 C2 C3 CONECT N2 2 C9 C2 CONECT C2 3 C1 N2 C4 CONECT C4 3 C2 C8 C7 CONECT C8 3 C4 C12 H3 CONECT C12 3 C8 C14 H4 CONECT C14 3 C12 C11 H5 CONECT C11 3 C14 C7 C13 CONECT C7 3 C4 C11 C3 CONECT C3 3 C1 C7 H6 CONECT C13 3 C11 C16 C15 CONECT C16 3 C13 C18 H7 CONECT C18 3 C16 C19 H9 CONECT C19 3 C18 C17 H10 CONECT C17 3 C19 C15 H11 CONECT C15 3 C13 C17 H13 CONECT H1 1 C10 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C12 CONECT H5 1 C14 CONECT H6 1 C3 CONECT H7 1 C16 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C17 CONECT H13 1 C15 END HET 2K9 34 HETNAM 2K9 9-phenyl-4H-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-one FORMUL 2K9 C19 H11 N3 O1 RESIDUE 2KA 20 CONECT O7B 2 C7A H1 CONECT C7A 3 O7B O7A C7 CONECT O7A 1 C7A CONECT C7 3 C7A C5 C8 CONECT C5 3 C7 C4 C6 CONECT C8 3 C7 N9 H2 CONECT N9 3 C8 C4 H3 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H4 H5 CONECT N1 3 C2 C6 H6 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT H1 1 O7B CONECT H2 1 C8 CONECT H3 1 N9 CONECT H4 1 N2 CONECT H5 1 N2 CONECT H6 1 N1 END HET 2KA 20 HETNAM 2KA 2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5 HETNAM 2 2KA -carboxylic acid FORMUL 2KA C7 H6 N4 O3 RESIDUE 2KB 85 CONECT C4 4 C5 C1 H1 H2 CONECT C5 4 C4 C6 C20 C9 CONECT C6 4 C5 C7 C3 H3 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 H6 H7 CONECT C10 3 C11 C3 H8 CONECT C13 4 C14 C12 H9 H10 CONECT C15 4 O19 C14 C16 H11 CONECT C17 3 C16 C29 C12 CONECT C20 4 C5 H12 H13 H14 CONECT C21 4 C22 C9 C23 H15 CONECT C22 4 C21 H16 H17 H18 CONECT C24 4 C23 C25 H19 H20 CONECT C26 4 C28 C25 O36 C27 CONECT C28 4 C26 H21 H22 H23 CONECT N35 1 C34 CONECT C34 2 N35 C33 CONECT C33 4 C34 C32 H24 H25 CONECT C32 4 C33 C31 H26 H27 CONECT C31 4 C32 O19 H28 H29 CONECT O19 2 C15 C31 CONECT C14 4 C13 C15 O30 H30 CONECT O30 2 C14 H31 CONECT C16 4 C15 C17 O18 H32 CONECT O18 2 C16 H33 CONECT C29 3 C17 H34 H35 CONECT C12 3 C13 C17 C11 CONECT C11 3 C10 C12 H36 CONECT C3 3 C6 C10 C2 CONECT C2 4 C3 C1 H37 H38 CONECT C9 4 C5 C8 C21 H39 CONECT C1 4 C4 C2 H40 H41 CONECT C23 4 C21 C24 H42 H43 CONECT C25 4 C24 C26 H44 H45 CONECT O36 2 C26 H46 CONECT C27 4 C26 H47 H48 H49 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C15 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C33 CONECT H25 1 C33 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C31 CONECT H29 1 C31 CONECT H30 1 C14 CONECT H31 1 O30 CONECT H32 1 C16 CONECT H33 1 O18 CONECT H34 1 C29 CONECT H35 1 C29 CONECT H36 1 C11 CONECT H37 1 C2 CONECT H38 1 C2 CONECT H39 1 C9 CONECT H40 1 C1 CONECT H41 1 C1 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C25 CONECT H45 1 C25 CONECT H46 1 O36 CONECT H47 1 C27 CONECT H48 1 C27 CONECT H49 1 C27 END HET 2KB 85 HETNAM 2KB 4-{[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9 HETNAM 2 2KB ,10-secocholesta-5,7,10-trien-2-yl]oxy}butanenitrile FORMUL 2KB C31 H49 N1 O4 RESIDUE 2KC 50 CONECT N1 3 C2 C6 C16 CONECT C2 4 N1 C3 H28 H29 CONECT C3 4 C2 C4 H30 H31 CONECT C4 4 C3 C5 C25 N26 CONECT C5 4 C4 C6 H32 H33 CONECT C6 4 N1 C5 H34 H35 CONECT N7 2 C8 N17 CONECT C8 3 N7 N9 H36 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 N15 CONECT C11 3 C10 C12 N17 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 H37 CONECT C14 3 C13 N17 H38 CONECT N15 3 C10 C18 H39 CONECT C16 4 N1 C12 H40 H41 CONECT N17 3 N7 C11 C14 CONECT C18 3 N15 C19 C23 CONECT C19 3 C18 C20 H42 CONECT C20 3 C19 C21 O24 CONECT C21 3 C20 C22 H43 CONECT C22 3 C21 C23 BR27 CONECT C23 3 C18 C22 H44 CONECT O24 2 C20 H45 CONECT C25 4 C4 H46 H47 H48 CONECT N26 3 C4 H49 H50 CONECT BR27 1 C22 CONECT H28 1 C2 CONECT H29 1 C2 CONECT H30 1 C3 CONECT H31 1 C3 CONECT H32 1 C5 CONECT H33 1 C5 CONECT H34 1 C6 CONECT H35 1 C6 CONECT H36 1 C8 CONECT H37 1 C13 CONECT H38 1 C14 CONECT H39 1 N15 CONECT H40 1 C16 CONECT H41 1 C16 CONECT H42 1 C19 CONECT H43 1 C21 CONECT H44 1 C23 CONECT H45 1 O24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C25 CONECT H49 1 N26 CONECT H50 1 N26 END HET 2KC 50 HETNAM 2KC 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2 HETNAM 2 2KC ,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol FORMUL 2KC C19 H23 Br1 N6 O1 RESIDUE 2KD 57 CONECT N01 2 C02 C06 CONECT C02 3 N01 C03 C11 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 C12 CONECT C05 3 C04 C06 C07 CONECT C06 3 N01 C05 C10 CONECT C07 3 C05 C08 H2 CONECT C08 3 C07 C09 C13 CONECT C09 3 C08 C10 H3 CONECT C10 3 C06 C09 H4 CONECT C11 3 C02 O14 N15 CONECT C12 3 C04 O23 O24 CONECT C13 3 C08 C25 C29 CONECT O14 1 C11 CONECT N15 3 C11 C16 H5 CONECT C16 4 N15 C17 C19 H6 CONECT C17 4 C16 C18 H7 H8 CONECT C18 3 C17 C30 C34 CONECT C19 3 C16 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 C22 CONECT C22 4 O21 H9 H10 H11 CONECT O23 1 C12 CONECT O24 2 C12 H12 CONECT C25 3 C13 C26 H13 CONECT C26 3 C25 C27 CL CONECT C27 3 C26 C28 H14 CONECT C28 3 C27 C29 H15 CONECT C29 3 C13 C28 H16 CONECT C30 3 C18 C31 H17 CONECT C31 3 C30 C32 H18 CONECT C32 3 C31 C33 O36 CONECT C33 3 C32 C34 H19 CONECT C34 3 C18 C33 H20 CONECT CL 1 C26 CONECT O36 2 C32 H21 CONECT H1 1 C03 CONECT H2 1 C07 CONECT H3 1 C09 CONECT H4 1 C10 CONECT H5 1 N15 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 O24 CONECT H13 1 C25 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C29 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 C33 CONECT H20 1 C34 CONECT H21 1 O36 END HET 2KD 57 HETNAM 2KD 6-(3-chlorophenyl)-2-{[(2S)-3-(4-hydroxyphenyl)-1-metho HETNAM 2 2KD xy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic ac HETNAM 3 2KD id FORMUL 2KD C27 H21 Cl1 N2 O6 RESIDUE 2KE 73 CONECT C18 3 C17 C19 H1 CONECT C17 3 C18 C22 C14 CONECT C15 3 N1 C14 O16 CONECT C19 3 C18 C20 O24 CONECT C20 3 C19 C21 O23 CONECT C21 3 C20 C22 H2 CONECT C22 3 C17 C21 H3 CONECT C11 3 C6 C10 H4 CONECT C34 3 C33 C35 H5 CONECT C27 4 O23 C28 C29 H6 CONECT C33 3 C34 C32 S37 CONECT N1 3 C15 C30 H7 CONECT N2 2 C3 C7 CONECT C3 3 N2 C4 H8 CONECT C4 3 C3 C5 H9 CONECT C5 3 C4 C6 C8 CONECT C6 3 C11 C5 C7 CONECT C7 3 N2 C6 N12 CONECT C8 3 C5 C9 H10 CONECT C9 3 C8 C10 N13 CONECT C10 3 C11 C9 H11 CONECT N12 3 C7 H12 H13 CONECT N13 3 C9 C14 H14 CONECT C14 4 C17 C15 N13 H15 CONECT O16 1 C15 CONECT O23 2 C20 C27 CONECT O24 2 C19 C25 CONECT C25 4 O24 C26 H16 H17 CONECT C26 4 C25 H18 H19 H20 CONECT C28 4 C27 H21 H22 H23 CONECT C29 4 C27 H24 H25 H26 CONECT C30 4 N1 C31 H27 H28 CONECT C31 3 C30 C32 C36 CONECT C32 3 C33 C31 H29 CONECT C35 3 C34 C36 H30 CONECT C36 3 C31 C35 H31 CONECT S37 4 C33 O38 O39 N40 CONECT O38 1 S37 CONECT O39 1 S37 CONECT N40 3 S37 H32 H33 CONECT H1 1 C18 CONECT H2 1 C21 CONECT H3 1 C22 CONECT H4 1 C11 CONECT H5 1 C34 CONECT H6 1 C27 CONECT H7 1 N1 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C8 CONECT H11 1 C10 CONECT H12 1 N12 CONECT H13 1 N12 CONECT H14 1 N13 CONECT H15 1 C14 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C32 CONECT H30 1 C35 CONECT H31 1 C36 CONECT H32 1 N40 CONECT H33 1 N40 END HET 2KE 73 HETNAM 2KE (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-( HETNAM 2 2KE propan-2-yloxy)phenyl]-N-(3-sulfamoylbenzyl)ethanamide FORMUL 2KE C29 H33 N5 O5 S1 RESIDUE 2KF 80 CONECT C13 3 C17 C21 C12 CONECT C18 3 C17 C19 O22 CONECT C17 3 C13 C18 H1 CONECT C19 3 C18 C20 O23 CONECT C20 3 C19 C21 H2 CONECT C21 3 C13 C20 H3 CONECT C24 4 O23 C25 C26 H4 CONECT C12 4 C13 N11 C14 H5 CONECT C34 3 C33 C35 H6 CONECT C27 4 O22 C28 H7 H8 CONECT C33 3 C34 C32 H9 CONECT C1 3 N2 C6 H10 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 N42 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H11 CONECT C7 3 C4 C8 H12 CONECT C8 3 C7 C9 H13 CONECT C9 3 C8 C10 N11 CONECT C10 3 C5 C9 H14 CONECT N11 3 C12 C9 H15 CONECT C14 3 C12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C29 H16 CONECT O22 2 C18 C27 CONECT O23 2 C19 C24 CONECT C25 4 C24 H17 H18 H19 CONECT C26 4 C24 H20 H21 H22 CONECT C28 4 C27 H23 H24 H25 CONECT C29 4 N16 C30 H26 H27 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H28 CONECT C32 3 C33 C31 H29 CONECT C35 3 C34 C30 S36 CONECT S36 4 C35 O37 O38 C39 CONECT O37 1 S36 CONECT O38 1 S36 CONECT C39 4 S36 C40 C41 H30 CONECT C40 4 C39 H31 H32 H33 CONECT C41 4 C39 H34 H35 H36 CONECT N42 3 C3 H37 H38 CONECT H1 1 C17 CONECT H2 1 C20 CONECT H3 1 C21 CONECT H4 1 C24 CONECT H5 1 C12 CONECT H6 1 C34 CONECT H7 1 C27 CONECT H8 1 C27 CONECT H9 1 C33 CONECT H10 1 C1 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C10 CONECT H15 1 N11 CONECT H16 1 N16 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H28 1 C31 CONECT H29 1 C32 CONECT H30 1 C39 CONECT H31 1 C40 CONECT H32 1 C40 CONECT H33 1 C40 CONECT H34 1 C41 CONECT H35 1 C41 CONECT H36 1 C41 CONECT H37 1 N42 CONECT H38 1 N42 END HET 2KF 80 HETNAM 2KF (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-( HETNAM 2 2KF propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl HETNAM 3 2KF ]ethanamide FORMUL 2KF C32 H38 N4 O5 S1 RESIDUE 2KG 46 CONECT C1 3 C2 N4 O5 CONECT C2 4 C1 C3 C6 C7 CONECT C3 4 C2 C8 N4 H1 CONECT C6 4 C2 H2 H3 H4 CONECT C7 4 C2 H5 H6 H7 CONECT C8 3 C3 C14 C10 CONECT C11 3 C12 C10 H8 CONECT C12 3 C11 C13 H9 CONECT C15 3 C16 C9 H10 CONECT C16 3 C15 C17 S22 CONECT C17 3 C16 C18 H11 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C9 H13 CONECT O20 2 C21 C10 CONECT C21 4 O20 H14 H15 H16 CONECT C23 4 S22 H17 H18 H19 CONECT O25 1 S22 CONECT S22 4 C16 C23 O25 O24 CONECT O24 1 S22 CONECT C9 3 C15 C19 N4 CONECT N4 3 C1 C3 C9 CONECT O5 1 C1 CONECT C14 3 C8 C13 H20 CONECT C13 3 C12 C14 H21 CONECT C10 3 C8 C11 O20 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C14 CONECT H21 1 C13 END HET 2KG 46 HETNAM 2KG (4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfo HETNAM 2 2KG nyl)phenyl]azetidin-2-one FORMUL 2KG C19 H21 N1 O4 S1 RESIDUE 2KH 45 CONECT PA 4 O1A O2A N3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H1 CONECT N3A 3 PA PB H2 CONECT O5' 2 PA C5' CONECT PB 4 N3A O1B O2B O3B CONECT O1B 2 PB H3 CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG H4 CONECT O2G 1 PG CONECT O3G 2 PG H5 CONECT C5' 4 O5' C4' H6 H7 CONECT C4' 4 C5' O4' C3' H8 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N1 H9 CONECT C2' 4 C1' O2' C3' H10 CONECT O2' 2 C2' H11 CONECT C3' 4 C4' C2' O3' H12 CONECT O3' 2 C3' H13 CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H14 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H15 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H16 CONECT H1 1 O2A CONECT H2 1 N3A CONECT H3 1 O1B CONECT H4 1 O1G CONECT H5 1 O3G CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 C4' CONECT H9 1 C1' CONECT H10 1 C2' CONECT H11 1 O2' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C6 CONECT H15 1 N3 CONECT H16 1 C5 END HET 2KH 45 HETNAM 2KH 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl] HETNAM 2 2KH amino}phosphoryl]uridine FORMUL 2KH C9 H16 N3 O14 P3 RESIDUE 2KJ 33 CONECT OA2 1 C CONECT C 3 OA2 OA1 CA CONECT OA1 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG NE H10 H11 CONECT NE 3 CD CZ H12 CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ H13 CONECT NH1 3 CZ OH H15 CONECT OH 2 NH1 C2 CONECT C2 4 OH C1 H16 H17 CONECT C1 4 C2 H18 H19 H20 CONECT H1 1 OA1 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 NE CONECT H13 1 NH2 CONECT H15 1 NH1 CONECT H16 1 C2 CONECT H17 1 C2 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C1 END HET 2KJ 33 HETNAM 2KJ N~5~-(N-ethoxycarbamimidoyl)-L-ornithine FORMUL 2KJ C8 H18 N4 O3 RESIDUE 2KK 36 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H5 H6 CONECT CG 4 CB CD H7 H8 CONECT CD 4 CG CE H9 H10 CONECT CE 4 CD NZ H11 H12 CONECT NZ 3 CE C02 H13 CONECT O01 1 C02 CONECT C02 3 NZ O01 C04 CONECT C04 3 C02 C05 C10 CONECT C05 3 C04 C06 H14 CONECT C06 3 C05 C07 H15 CONECT C07 3 C06 F08 C09 CONECT F08 1 C07 CONECT C09 3 C07 C10 H16 CONECT C10 3 C04 C09 H17 CONECT OXT 2 C HXT CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CG CONECT H9 1 CD CONECT H10 1 CD CONECT H11 1 CE CONECT H12 1 CE CONECT H13 1 NZ CONECT H14 1 C05 CONECT H15 1 C06 CONECT H16 1 C09 CONECT H17 1 C10 CONECT HXT 1 OXT END HET 2KK 36 HETNAM 2KK N~6~-(4-fluorobenzoyl)-L-lysine FORMUL 2KK C13 H17 F1 N2 O3 RESIDUE 2KL 54 CONECT O13 1 C12 CONECT C12 3 O13 N14 C8 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT C8 3 C12 S7 C9 CONECT S7 2 C8 C6 CONECT C9 3 C8 C5 H9 CONECT C5 3 C9 C6 C4 CONECT C6 3 S7 C5 N3 CONECT N3 2 C6 C2 CONECT C2 3 N3 N11 N1 CONECT N11 3 C2 H111 H112 CONECT N1 2 C2 C4 CONECT C4 3 C5 N1 C10 CONECT C10 3 C4 C17 C21 CONECT C17 3 C10 C18 H17 CONECT C21 3 C10 CL1 C20 CONECT CL1 1 C21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 CL2 C18 CONECT CL2 1 C19 CONECT C18 3 C17 C19 O24 CONECT O24 2 C18 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 C31 CONECT C28 4 N27 C29 H281 H282 CONECT C31 4 N27 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C28 C30 H291 H292 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H9 1 C9 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 END HET 2KL 54 HETNAM 2KL 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phen HETNAM 2 2KL yl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide FORMUL 2KL C21 H23 Cl2 N5 O2 S1 RESIDUE 2KN 42 CONECT C11 4 C10 H1 H2 H3 CONECT C10 4 C11 N9 H4 H5 CONECT N9 3 C10 C7 H6 CONECT C7 3 N9 O8 C4 CONECT O8 1 C7 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H7 CONECT C3 3 C4 C2 H8 CONECT C2 3 C3 C17 C1 CONECT C17 3 C2 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 H9 CONECT C20 4 N19 C21 H10 H11 CONECT C21 4 C20 H12 H13 H14 CONECT C1 3 C2 C6 H15 CONECT C6 3 C5 C1 C12 CONECT C12 3 C6 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 H16 CONECT C15 4 N14 C16 H17 H18 CONECT C16 4 C15 H19 H20 H21 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 N9 CONECT H7 1 C5 CONECT H8 1 C3 CONECT H9 1 N19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C1 CONECT H16 1 N14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C16 END HET 2KN 42 HETNAM 2KN N,N',N''-triethylbenzene-1,3,5-tricarboxamide FORMUL 2KN C15 H21 N3 O3 RESIDUE 2KO 123 CONECT C5 4 C6 O4 H1 H2 CONECT C3 4 C2 O4 H3 H4 CONECT C2 4 C3 O1 H5 H6 CONECT C1 4 C5T O1M H7 H8 CONECT C6 4 C5 O7 H9 H10 CONECT C8 4 C9 O7 H11 H12 CONECT C9 4 C8 O0A H13 H14 CONECT C11 4 C12 N1A H15 H16 CONECT C12 4 C11 H17 H18 H19 CONECT C13 4 C14 N1C H20 H21 CONECT C14 4 C13 H22 H23 H24 CONECT O1 2 C2 C7P CONECT O7P 1 C7P CONECT C7P 3 O1 O7P C1P CONECT C1P 3 C7P C2P C6P CONECT C2P 3 C1P C2C C3P CONECT C2C 4 C2P C1C C2A H62 CONECT C1C 3 C2C C6C C4B CONECT C6C 3 C1C C5C H25 CONECT C5C 3 C6C C4C H26 CONECT C4C 3 C5C N1C C3C CONECT N1C 3 C13 C4C C23 CONECT C23 4 N1C C24 H27 H28 CONECT C24 4 C23 H29 H30 H31 CONECT C3C 3 C4C C4B H32 CONECT C4B 3 C1C C3C O1B CONECT O1B 2 C4B C1A CONECT C1A 3 O1B C6A C2A CONECT C6A 3 C1A C5A H33 CONECT C5A 3 C6A N1A C4A CONECT N1A 3 C11 C5A C21 CONECT C21 4 N1A C22 H34 H35 CONECT C22 4 C21 H36 H37 H38 CONECT C4A 3 C5A C3A H39 CONECT C3A 3 C4A C2A H40 CONECT C2A 3 C2C C1A C3A CONECT C3P 3 C2P C4P H42 CONECT C4P 3 C3P C5P H43 CONECT C5P 3 C4P C6P H44 CONECT C6P 3 C1P C5P H45 CONECT O4 2 C5 C3 CONECT O7 2 C6 C8 CONECT O0A 2 C9 C0B CONECT C0B 4 O0A C0C H46 H47 CONECT C0C 4 C0B N3T H48 H49 CONECT N3T 3 C0C C4T N2T CONECT C4T 3 N3T C5T H50 CONECT C5T 3 C1 C4T N1T CONECT N1T 2 C5T N2T CONECT N2T 2 N3T N1T CONECT O1M 2 C1 C1M CONECT C1M 4 O1M O5M C2M H51 CONECT O5M 2 C1M C5M CONECT C5M 4 O5M C6M C4M H52 CONECT C6M 4 C5M O6M H53 H54 CONECT O6M 2 C6M H55 CONECT C4M 4 C5M O4M C3M H56 CONECT O4M 2 C4M H57 CONECT C3M 4 C4M O3M C2M H58 CONECT O3M 2 C3M H59 CONECT C2M 4 C1M C3M O2M H60 CONECT O2M 2 C2M H61 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C14 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C6C CONECT H26 1 C5C CONECT H27 1 C23 CONECT H28 1 C23 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 C24 CONECT H32 1 C3C CONECT H33 1 C6A CONECT H34 1 C21 CONECT H35 1 C21 CONECT H36 1 C22 CONECT H37 1 C22 CONECT H38 1 C22 CONECT H39 1 C4A CONECT H40 1 C3A CONECT H42 1 C3P CONECT H43 1 C4P CONECT H44 1 C5P CONECT H45 1 C6P CONECT H46 1 C0B CONECT H47 1 C0B CONECT H48 1 C0C CONECT H49 1 C0C CONECT H50 1 C4T CONECT H51 1 C1M CONECT H52 1 C5M CONECT H53 1 C6M CONECT H54 1 C6M CONECT H55 1 O6M CONECT H56 1 C4M CONECT H57 1 O4M CONECT H58 1 C3M CONECT H59 1 O3M CONECT H60 1 C2M CONECT H61 1 O2M CONECT H62 1 C2C END HET 2KO 123 HETNAM 2KO 2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1, HETNAM 2 2KO 2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis( HETNAM 3 2KO diethylamino)-9H-xanthen-9-yl]benzoate FORMUL 2KO C45 H61 N5 O12 RESIDUE 2KP 36 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H5 H6 CONECT CG 4 CB CD H7 H8 CONECT CD 4 CG CE H9 H10 CONECT CE 4 CD NZ H11 H12 CONECT NZ 3 CE C02 H13 CONECT C02 3 NZ O03 C04 CONECT O03 1 C02 CONECT C04 3 C02 C05 C10 CONECT C05 3 C04 C06 H14 CONECT C06 3 C05 C07 H15 CONECT C07 3 C06 BR C09 CONECT BR 1 C07 CONECT C09 3 C07 C10 H16 CONECT C10 3 C04 C09 H17 CONECT OXT 2 C HXT CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CG CONECT H9 1 CD CONECT H10 1 CD CONECT H11 1 CE CONECT H12 1 CE CONECT H13 1 NZ CONECT H14 1 C05 CONECT H15 1 C06 CONECT H16 1 C09 CONECT H17 1 C10 CONECT HXT 1 OXT END HET 2KP 36 HETNAM 2KP N~6~-(4-bromobenzoyl)-L-lysine FORMUL 2KP C13 H17 Br1 N2 O3 RESIDUE 2KQ 97 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 C04 C36 CONECT C03 4 C02 H4 H5 H6 CONECT C04 4 C02 O05 H7 H8 CONECT O05 2 C04 P06 CONECT P06 4 O05 O07 O08 O09 CONECT O07 1 P06 CONECT O08 2 P06 H9 CONECT O09 2 P06 P10 CONECT P10 4 O09 O11 O12 O13 CONECT O11 1 P10 CONECT O12 2 P10 H10 CONECT O13 2 P10 C14 CONECT C14 4 O13 C15 H11 H12 CONECT C15 4 C14 O16 C30 H13 CONECT O16 2 C15 C17 CONECT C17 4 O16 N18 C28 H14 CONECT N18 3 C17 C19 C27 CONECT C19 3 N18 N20 H15 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 C27 CONECT C22 3 C21 N23 N24 CONECT N23 3 C22 H16 H17 CONECT N24 2 C22 C25 CONECT C25 3 N24 N26 H18 CONECT N26 2 C25 C27 CONECT C27 3 N18 C21 N26 CONECT C28 4 C17 O29 C30 H19 CONECT O29 2 C28 H20 CONECT C30 4 C15 C28 O31 H21 CONECT O31 2 C30 P32 CONECT P32 4 O31 O33 O34 O35 CONECT O33 1 P32 CONECT O34 2 P32 H22 CONECT O35 2 P32 H23 CONECT C36 4 C02 O37 C38 H24 CONECT O37 2 C36 H25 CONECT C38 3 C36 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 H26 CONECT C41 4 N40 C42 H27 H28 CONECT C42 4 C41 C43 H29 H30 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 C46 H31 CONECT C46 4 N45 C47 H32 H33 CONECT C47 4 C46 S48 H34 H35 CONECT S48 2 C47 C49 CONECT C49 4 S48 C50 O51 C52 CONECT C50 4 C49 H36 H37 H38 CONECT O51 2 C49 H39 CONECT C52 4 C49 C53 H40 H41 CONECT C53 3 C52 O54 O55 CONECT O54 2 C53 H42 CONECT O55 1 C53 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C04 CONECT H8 1 C04 CONECT H9 1 O08 CONECT H10 1 O12 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 N23 CONECT H17 1 N23 CONECT H18 1 C25 CONECT H19 1 C28 CONECT H20 1 O29 CONECT H21 1 C30 CONECT H22 1 O34 CONECT H23 1 O35 CONECT H24 1 C36 CONECT H25 1 O37 CONECT H26 1 N40 CONECT H27 1 C41 CONECT H28 1 C41 CONECT H29 1 C42 CONECT H30 1 C42 CONECT H31 1 N45 CONECT H32 1 C46 CONECT H33 1 C46 CONECT H34 1 C47 CONECT H35 1 C47 CONECT H36 1 C50 CONECT H37 1 C50 CONECT H38 1 C50 CONECT H39 1 O51 CONECT H40 1 C52 CONECT H41 1 C52 CONECT H42 1 O54 END HET 2KQ 97 HETNAM 2KQ (3S)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin HETNAM 2 2KQ -9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-ox HETNAM 3 2KQ idanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimet HETNAM 4 2KQ hyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfa HETNAM 5 2KQ nyl]-3-oxidanyl-butanoic acid FORMUL 2KQ C25 H42 N7 O19 P3 S1 RESIDUE 2KR 42 CONECT C01 4 O02 H1 H2 H3 CONECT O02 2 C01 C03 CONECT C03 3 O02 N04 N11 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 C10 CONECT C06 3 C05 C07 H4 CONECT C07 3 C06 C08 H5 CONECT C08 3 C07 N09 H6 CONECT N09 2 C08 C10 CONECT C10 3 C05 N09 N11 CONECT N11 3 C03 C10 C12 CONECT C12 3 N11 C13 C25 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 N16 C24 CONECT N16 3 C15 C17 H9 CONECT C17 3 N16 C18 N23 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 C22 CONECT C21 4 C20 H12 H13 H14 CONECT C22 3 C20 N23 H15 CONECT N23 2 C17 C22 CONECT C24 3 C15 C25 H16 CONECT C25 3 C12 C24 H17 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 N16 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C25 END HET 2KR 42 HETNAM 2KR N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5 HETNAM 2 2KR -methylpyridin-2-amine FORMUL 2KR C19 H17 N5 O1 RESIDUE 2KS 51 CONECT C1 4 C2 C3 C4 C5 CONECT C2 3 C1 C6 C7 CONECT C3 4 C1 C8 H1 H2 CONECT C11 3 C14 C6 H3 CONECT C12 3 C14 C7 H4 CONECT C13 4 C8 C9 O15 H5 CONECT C14 3 C11 C12 H6 CONECT C16 4 C17 O15 H7 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 C21 CONECT C20 3 C19 C22 H11 CONECT C21 3 C19 C23 H12 CONECT C22 3 C20 C24 H13 CONECT C23 3 C21 C24 H14 CONECT C24 3 C22 C23 H15 CONECT C4 4 C1 C9 H16 H17 CONECT C5 4 C1 N10 H18 H19 CONECT C6 3 C2 C11 H20 CONECT C7 3 C2 C12 H21 CONECT C8 4 C3 C13 H22 H23 CONECT C9 4 C13 C4 H24 H25 CONECT N10 3 C5 H26 H27 CONECT O15 2 C13 C16 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C11 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C24 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C5 CONECT H19 1 C5 CONECT H20 1 C6 CONECT H21 1 C7 CONECT H22 1 C8 CONECT H23 1 C8 CONECT H24 1 C9 CONECT H25 1 C9 CONECT H26 1 N10 CONECT H27 1 N10 END HET 2KS 51 HETNAM 2KS 1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyc HETNAM 2 2KS lohexyl)methanamine FORMUL 2KS C22 H27 N1 O1 RESIDUE 2KT 13 CONECT C4 4 C3 H41 H42 H43 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 C3 O3 C1 CONECT O3 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO1 1 O1 END HET 2KT 13 HETSYN 2KT 2-OXOBUTANOIC ACID HETNAM 2KT 2-KETOBUTYRIC ACID FORMUL 2KT C4 H6 O3 RESIDUE 2KU 28 CONECT C15 4 O12 H151 H152 H153 CONECT C13 4 C12 O12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 N10 H111 H112 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N10 CONECT N10 3 C11 C6 H10 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT O12 2 C15 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H2 1 C2 CONECT H9 1 N9 CONECT H8 1 C8 END HET 2KU 28 HETNAM 2KU N-(3-METHOXYPROPYL)-9H-PURIN-6-AMINE FORMUL 2KU C9 H13 N5 O1 RESIDUE 2KV 47 CONECT C2 3 C17 N1 O6 CONECT C3 4 C16 C4 C8 C9 CONECT C11 4 C5 C9 H1 H2 CONECT C12 3 C20 C7 CL1 CONECT C13 4 C21 N1 H3 H4 CONECT C16 4 C3 N15 H5 H6 CONECT C17 4 C2 C22 H7 H8 CONECT C18 3 C19 C4 H9 CONECT C19 3 C18 C20 H10 CONECT C20 3 C12 C19 H11 CONECT C21 4 C13 C22 H12 H13 CONECT C22 4 C17 C21 H14 H15 CONECT N1 3 C2 C13 C5 CONECT C4 3 C3 C18 C7 CONECT C5 4 C11 N1 C10 H16 CONECT O6 1 C2 CONECT C7 3 C12 C4 H17 CONECT C8 4 C3 C10 H18 H19 CONECT C9 4 C3 C11 H20 H21 CONECT C10 4 C5 C8 H22 H23 CONECT CL1 1 C12 CONECT N15 3 C16 H24 H25 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C5 CONECT H17 1 C7 CONECT H18 1 C8 CONECT H19 1 C8 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H23 1 C10 CONECT H24 1 N15 CONECT H25 1 N15 END HET 2KV 47 HETNAM 2KV 1-[cis-4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]pip HETNAM 2 2KV eridin-2-one FORMUL 2KV C18 H25 Cl1 N2 O1 RESIDUE 2KW 40 CONECT C8 3 C7 C9 C13 CONECT C7 3 C8 C12 O CONECT C9 3 C8 C10 H1 CONECT C10 3 C9 N11 H2 CONECT C6 2 C4 N CONECT C5 3 C4 C H3 CONECT C4 3 C6 C5 C3 CONECT C3 3 C4 C2 H4 CONECT C2 3 C3 C1 O CONECT C1 3 C2 C H5 CONECT C13 4 C8 F F14 F15 CONECT C12 3 C7 N11 O16 CONECT C24 4 N22 H6 H7 H8 CONECT C18 3 C17 N19 N22 CONECT C17 4 C18 N11 H9 H10 CONECT C21 3 N20 N22 O23 CONECT C 3 C5 C1 CL CONECT F 1 C13 CONECT N 1 C6 CONECT O 2 C7 C2 CONECT CL 1 C CONECT N11 3 C10 C12 C17 CONECT F14 1 C13 CONECT F15 1 C13 CONECT O16 1 C12 CONECT N19 2 C18 N20 CONECT N20 3 C21 N19 H11 CONECT N22 3 C24 C18 C21 CONECT O23 1 C21 CONECT H1 1 C9 CONECT H2 1 C10 CONECT H3 1 C5 CONECT H4 1 C3 CONECT H5 1 C1 CONECT H6 1 C24 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 N20 END HET 2KW 40 HETNAM 2KW 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-tr HETNAM 2 2KW iazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydr HETNAM 3 2KW opyridin-3-yl}oxy)benzonitrile FORMUL 2KW C17 H11 Cl1 F3 N5 O3 RESIDUE 2KZ 14 CONECT OD1 2 CG H1 CONECT CG 3 OD1 OD2 CB CONECT OD2 1 CG CONECT CB 3 CG CA H2 CONECT CA 3 CB N C CONECT N 3 CA H H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 OD1 CONECT H2 1 CB CONECT H 1 N CONECT H4 1 N CONECT HXT 1 OXT END HET 2KZ 14 HETSYN 2KZ (2E)-2-aminobut-2-enedioic acid HETNAM 2KZ 2-amino maleic acid FORMUL 2KZ C4 H5 N1 O4 RESIDUE 2L0 87 CONECT C7 3 O8 O6 N9 CONECT O8 1 C7 CONECT O6 2 C7 C5 CONECT C5 4 O6 C4 H1 H2 CONECT C4 3 C5 C3 C31 CONECT C3 3 C4 C2 H19 CONECT C2 3 C3 C1 H20 CONECT C1 3 C2 C32 H21 CONECT C32 3 C1 C31 H22 CONECT C31 3 C4 C32 H23 CONECT N9 3 C7 C10 H24 CONECT C10 4 N9 C15 C11 H3 CONECT C15 3 C10 O30 N16 CONECT O30 1 C15 CONECT C11 4 C10 C12 H25 H26 CONECT C12 4 C11 C13 C14 H27 CONECT C13 4 C12 H4 H5 H6 CONECT C14 4 C12 H28 H29 H30 CONECT N16 3 C15 C17 H31 CONECT C17 4 N16 C22 C18 H7 CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 C20 C21 H34 CONECT C20 4 C19 H8 H9 H10 CONECT C21 4 C19 H11 H12 H13 CONECT N24 3 C22 C25 H35 CONECT C25 4 N24 C26 C33 H36 CONECT C26 4 C25 C27 H14 H15 CONECT C27 4 C26 C29 C28 H37 CONECT C29 4 C27 H38 H39 H40 CONECT C28 4 C27 H16 H17 H18 CONECT C33 4 C25 C34 O43 H41 CONECT C34 4 C33 C45 C35 H43 CONECT C45 4 C34 H44 H45 H46 CONECT C35 4 C34 O40 H47 H48 CONECT O40 2 C35 H49 CONECT O43 2 C33 H42 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H19 1 C3 CONECT H20 1 C2 CONECT H21 1 C1 CONECT H22 1 C32 CONECT H23 1 C31 CONECT H24 1 N9 CONECT H3 1 C10 CONECT H25 1 C11 CONECT H26 1 C11 CONECT H27 1 C12 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H28 1 C14 CONECT H29 1 C14 CONECT H30 1 C14 CONECT H31 1 N16 CONECT H7 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H35 1 N24 CONECT H36 1 C25 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H37 1 C27 CONECT H38 1 C29 CONECT H39 1 C29 CONECT H40 1 C29 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H41 1 C33 CONECT H43 1 C34 CONECT H44 1 C45 CONECT H45 1 C45 CONECT H46 1 C45 CONECT H47 1 C35 CONECT H48 1 C35 CONECT H49 1 O40 CONECT H42 1 O43 END HET 2L0 87 HETSYN 2L0 PHQ-LEU-LEU-LEU-EPOXYKETONE, bound form HETNAM 2L0 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S,4S)-1,3-dihy HETNAM 2 2L0 droxy-2,6-dimethylheptan-4-yl]-L-leucinamide FORMUL 2L0 C29 H49 N3 O6 RESIDUE 2L1 34 CONECT CAH 4 CAG NAQ H1 H2 CONECT CAG 4 CAH CAN H3 H4 CONECT CAN 3 CAG CAD CAO CONECT CAD 3 CAN CAB H5 CONECT CAB 3 CAD CAC H6 CONECT CAC 3 CAB CAE H7 CONECT CAE 3 CAC CAO H8 CONECT CAO 3 CAN CAE CAI CONECT CAI 4 CAO NAQ H9 H10 CONECT NAQ 3 CAH CAI CAJ CONECT CAJ 4 NAQ CAP H12 H13 CONECT CAP 3 CAJ NAL CAM CONECT NAL 3 CAP CAF H14 CONECT CAF 3 NAL NAK H15 CONECT NAK 2 CAF CAM CONECT CAM 3 CAP NAK CAA CONECT CAA 4 CAM H17 H18 H19 CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CAG CONECT H5 1 CAD CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 CAE CONECT H9 1 CAI CONECT H10 1 CAI CONECT H12 1 CAJ CONECT H13 1 CAJ CONECT H14 1 NAL CONECT H15 1 CAF CONECT H17 1 CAA CONECT H18 1 CAA CONECT H19 1 CAA END HET 2L1 34 HETNAM 2L1 2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydr HETNAM 2 2L1 oisoquinoline FORMUL 2L1 C14 H17 N3 RESIDUE 2L2 36 CONECT CAH 4 CAG NAR H1 H2 CONECT CAG 4 CAH CAO H3 H4 CONECT CAO 3 CAG CAE CAQ CONECT CAE 3 CAO CAC H5 CONECT CAC 3 CAE CAD H6 CONECT CAD 3 CAC CAM H7 CONECT CAM 3 CAD NAB CAQ CONECT NAB 3 CAM H8 H9 CONECT CAQ 3 CAO CAM CAJ CONECT CAJ 4 CAQ NAR H10 H11 CONECT NAR 3 CAH CAJ CAI CONECT CAI 4 NAR CAP H13 H14 CONECT CAP 3 CAI NAL CAN CONECT NAL 3 CAP CAF H15 CONECT CAF 3 NAL NAK H16 CONECT NAK 2 CAF CAN CONECT CAN 3 CAP NAK CAA CONECT CAA 4 CAN H18 H19 H20 CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CAG CONECT H5 1 CAE CONECT H6 1 CAC CONECT H7 1 CAD CONECT H8 1 NAB CONECT H9 1 NAB CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H13 1 CAI CONECT H14 1 CAI CONECT H15 1 NAL CONECT H16 1 CAF CONECT H18 1 CAA CONECT H19 1 CAA CONECT H20 1 CAA END HET 2L2 36 HETNAM 2L2 2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydr HETNAM 2 2L2 oisoquinolin-8-amine FORMUL 2L2 C14 H18 N4 RESIDUE 2L3 27 CONECT OAF 2 SAQ H14 CONECT SAQ 4 OAF OAD OAE CAP CONECT OAD 1 SAQ CONECT OAE 1 SAQ CONECT CAP 4 SAQ CAA CAK CAM CONECT CAA 4 CAP H1 H2 H3 CONECT CAK 4 CAP CAL H4 H5 CONECT CAL 3 CAK OAB CAN CONECT OAB 1 CAL CONECT CAN 3 CAL CAI CAO CONECT CAI 3 CAN CAG H8 CONECT CAG 3 CAI CAH H9 CONECT CAH 3 CAG CAJ H10 CONECT CAJ 3 CAH CAO H11 CONECT CAO 3 CAN CAJ CAM CONECT CAM 3 CAP CAO OAC CONECT OAC 1 CAM CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 CAK CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 CAH CONECT H11 1 CAJ CONECT H14 1 OAF END HET 2L3 27 HETSYN 2L3 menadione bisulfite HETNAM 2L3 (2R)-2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2 HETNAM 2 2L3 -sulfonic acid FORMUL 2L3 C11 H10 O5 S1 RESIDUE 2L4 38 CONECT C4 3 N3 C4A O4 CONECT C6 3 C7 N5 H1 CONECT C7 3 C6 O1 H2 CONECT N1 3 C2 C8A H161 CONECT N3 3 C4 C2 H5 CONECT N5 2 C6 C4A CONECT C4A 3 C4 N5 C8A CONECT O4 1 C4 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C8A 3 N1 C4A N8 CONECT N8 3 C8A C1' H7 CONECT C1' 4 N8 C2' H8 H9 CONECT C2' 4 C1' O2' C3' H10 CONECT O2' 2 C2' H11 CONECT C3' 4 C2' O3' C4' H12 CONECT O3' 2 C3' H13 CONECT C4' 4 C3' O4' C5' H14 CONECT O4' 2 C4' H15 CONECT C5' 4 C4' O5' H16 H17 CONECT O5' 2 C5' H18 CONECT H1 1 C6 CONECT O1 1 C7 CONECT H5 1 N3 CONECT H7 1 N8 CONECT H8 1 C1' CONECT H9 1 C1' CONECT H10 1 C2' CONECT H11 1 O2' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C4' CONECT H15 1 O4' CONECT H16 1 C5' CONECT H17 1 C5' CONECT H18 1 O5' CONECT H2 1 C7 CONECT H161 1 N1 END HET 2L4 38 HETSYN 2L4 5-(2-oxoethylideneamino)-6-D-ribitylaminouracil HETNAM 2L4 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxoethylidene)amino]-1, HETNAM 2 2L4 2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol FORMUL 2L4 C11 H16 N4 O7 RESIDUE 2L5 23 CONECT CL 1 C15 CONECT C15 3 CL C19 C14 CONECT C19 3 C15 C18 H1 CONECT C18 3 C19 C17 H2 CONECT C17 3 C18 C16 H3 CONECT C16 3 C17 C14 H4 CONECT C14 3 C15 C16 C13 CONECT C13 4 C14 C12 H5 H6 CONECT C12 4 C13 N4 C11 H7 CONECT N4 3 C12 H8 H9 CONECT C11 3 C12 O4 OXT CONECT O4 1 C11 CONECT H1 1 C19 CONECT H2 1 C18 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C12 CONECT H8 1 N4 CONECT H9 1 N4 CONECT OXT 2 C11 HXT CONECT HXT 1 OXT END HET 2L5 23 HETNAM 2L5 2-chloro-L-phenylalanine FORMUL 2L5 C9 H10 Cl1 N1 O2 RESIDUE 2L6 33 CONECT N5 3 C30 C35 H2 CONECT C30 4 N5 C29 H12 H13 CONECT C29 4 C30 C34 H14 H15 CONECT C34 4 C29 C35 H16 H17 CONECT C35 4 N5 C34 C31 C26 CONECT C31 3 C35 O3 N3 CONECT O3 1 C31 CONECT N3 3 C31 C27 C10 CONECT C26 3 C35 C28 H18 CONECT C28 3 C26 C27 H19 CONECT C27 4 N3 C28 C24 H20 CONECT C24 4 C27 C9 H21 H22 CONECT C9 4 C24 C10 H23 H24 CONECT C10 4 N3 C9 C20 H25 CONECT C20 3 C10 O6 OXT CONECT O6 1 C20 CONECT H12 1 C30 CONECT H13 1 C30 CONECT H14 1 C29 CONECT H15 1 C29 CONECT H16 1 C34 CONECT H17 1 C34 CONECT H18 1 C26 CONECT H19 1 C28 CONECT H20 1 C27 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C9 CONECT H24 1 C9 CONECT H25 1 C10 CONECT H2 1 N5 CONECT OXT 2 C20 HXT CONECT HXT 1 OXT END HET 2L6 33 HETNAM 2L6 (3S,6R,8aS)-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6 HETNAM 2 2L6 ,2'-pyrrolidine]-3-carboxylic acid FORMUL 2L6 C12 H16 N2 O3 RESIDUE 2L7 36 CONECT N01 3 C02 H1 H2 CONECT C02 4 N01 C03 C17 H4 CONECT C03 4 C02 C04 H5 H6 CONECT C04 3 C03 C05 C16 CONECT C05 3 C04 C06 H7 CONECT C06 3 C05 C07 H8 CONECT C07 3 C06 N08 C15 CONECT N08 3 C07 C09 H9 CONECT C09 3 N08 C10 O14 CONECT C10 4 C09 C11 BR1 C13 CONECT C11 4 C10 H10 H11 H12 CONECT BR1 1 C10 CONECT C13 4 C10 H13 H14 H15 CONECT O14 1 C09 CONECT C15 3 C07 C16 H16 CONECT C16 3 C04 C15 H17 CONECT C17 3 C02 O18 O19 CONECT O18 2 C17 H18 CONECT O19 1 C17 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C05 CONECT H8 1 C06 CONECT H9 1 N08 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 O18 END HET 2L7 36 HETNAM 2L7 4-[(2-bromo-2-methylpropanoyl)amino]-L-phenylalanine FORMUL 2L7 C13 H17 Br1 N2 O3 RESIDUE 2L8 73 CONECT N1 3 C2 C6 C1' CONECT P1 4 O5'1 OP3 OP1 OP2 CONECT N11 3 C21 C61 C1'1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N3 3 C2 C4 H3 CONECT N31 3 C21 C41 H1N3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C41 3 N31 O41 C51 CONECT O41 1 C41 CONECT C5 3 C4 C6 C7 CONECT C51 3 C41 C61 C71 CONECT C6 3 N1 C5 H6 CONECT C61 3 N11 C51 H1C6 CONECT C7 4 C5 H71 H73 H72 CONECT C71 4 C51 H1C7 H1CA H1CB CONECT C1' 4 N1 C2' O4' H1' CONECT C1'1 4 N11 C2'1 O4'1 H11' CONECT C1A 4 C2A O3'1 H1A H1AA CONECT C2' 4 C1' C3' H2' H2'A CONECT C2'1 4 C1'1 C3'1 HC2' H12' CONECT C2A 3 C1A C3A N4A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3'1 4 C2'1 O3'1 C4'1 H13' CONECT O3'1 2 C1A C3'1 CONECT C3A 3 C2A N6A H3A CONECT C4' 4 C3' O4' C7A H4' CONECT O4' 2 C1' C4' CONECT C4'1 4 C3'1 O4'1 C5'1 H14' CONECT O4'1 2 C1'1 C4'1 CONECT N4A 2 C2A N5A CONECT C5'1 4 C4'1 O5'1 HC5' H15' CONECT O5'1 2 P1 C5'1 CONECT N5A 2 N4A N6A CONECT N6A 3 C3A N5A C7A CONECT C7A 4 C4' N6A H7AA H7AB CONECT OP3 2 P1 HOP3 CONECT OP1 1 P1 CONECT H3 1 N3 CONECT H1N3 1 N31 CONECT H6 1 C6 CONECT H1C6 1 C61 CONECT HC2' 1 C2'1 CONECT H2' 1 C2' CONECT HC5' 1 C5'1 CONECT H1' 1 C1' CONECT H11' 1 C1'1 CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H2'A 1 C2' CONECT H12' 1 C2'1 CONECT H3' 1 C3' CONECT H13' 1 C3'1 CONECT H3A 1 C3A CONECT H4' 1 C4' CONECT H14' 1 C4'1 CONECT H15' 1 C5'1 CONECT H71 1 C7 CONECT H1C7 1 C71 CONECT H73 1 C7 CONECT H1CA 1 C71 CONECT H72 1 C7 CONECT H1CB 1 C71 CONECT H7AA 1 C7A CONECT H7AB 1 C7A CONECT OP2 2 P1 HOP2 CONECT HO3' 1 O3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 END HET 2L8 73 HETNAM 2L8 [(2R,3S,5R)-3-[(1-{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2, HETNAM 2 2L8 4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2 HETNAM 3 2L8 -yl]methyl}-1H-1,2,3-triazol-4-yl)methoxy]-5-(5-methyl- HETNAM 4 2L8 2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran HETNAM 5 2L8 -2-yl]methyl dihydrogen phosphate FORMUL 2L8 C23 H30 N7 O12 P1 RESIDUE 2L9 31 CONECT N2 3 C22 C21 H2 CONECT C22 4 N2 C23 H26 H27 CONECT C23 4 C22 C8 H28 H29 CONECT C8 4 C23 C21 C7 H30 CONECT C21 4 N2 C8 C25 H31 CONECT C25 3 C21 O7 N1 CONECT O7 1 C25 CONECT C7 3 C8 C6 H32 CONECT C6 3 C7 C5 H33 CONECT C5 4 C6 C4 N1 H34 CONECT C4 3 C5 C3 H35 CONECT C3 3 C4 C2 H36 CONECT C2 4 C3 N1 C1 H37 CONECT N1 3 C25 C5 C2 CONECT C1 3 C2 O2 OXT CONECT O2 1 C1 CONECT OXT 2 C1 H1 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C8 CONECT H31 1 C21 CONECT H32 1 C7 CONECT H33 1 C6 CONECT H34 1 C5 CONECT H35 1 C4 CONECT H36 1 C3 CONECT H37 1 C2 CONECT H2 1 N2 CONECT H1 1 OXT END HET 2L9 31 HETNAM 2L9 (3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydro HETNAM 2 2L9 dipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid FORMUL 2L9 C12 H14 N2 O3 RESIDUE 2LA 43 CONECT P 4 OP1 OP2 O5' OP3 CONECT N1 3 C2 C6 H1N1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C7 3 C5 C8 C10 CONECT C8 3 C7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 4 C7 N11 H10 H10A CONECT N11 3 C10 HN11 HN1A CONECT OP1 1 P CONECT C2' 4 C1' C3' H12' H22' CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H15' H25' CONECT O5' 2 P C5' CONECT H1N1 1 N1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H1' 1 C1' CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET 2LA 43 HETNAM 2LA 2-amino-5-(aminomethyl)-7-(2-deoxy-5-O-phosphono-beta-D HETNAM 2 2LA -erythro-pentofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]p HETNAM 3 2LA yrimidin-4-one FORMUL 2LA C12 H18 N5 O7 P1 RESIDUE 2LB 27 CONECT OAF 1 SAQ CONECT SAQ 4 OAF OAD OAE CAP CONECT OAD 2 SAQ H14 CONECT OAE 1 SAQ CONECT CAP 4 SAQ CAA CAK CAM CONECT CAA 4 CAP H1 H2 H3 CONECT CAK 4 CAP CAL H4 H5 CONECT CAL 3 CAK OAB CAN CONECT OAB 1 CAL CONECT CAN 3 CAL CAI CAO CONECT CAI 3 CAN CAG H8 CONECT CAG 3 CAI CAH H9 CONECT CAH 3 CAG CAJ H10 CONECT CAJ 3 CAH CAO H11 CONECT CAO 3 CAN CAJ CAM CONECT CAM 3 CAP CAO OAC CONECT OAC 1 CAM CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 CAK CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 CAH CONECT H11 1 CAJ CONECT H14 1 OAD END HET 2LB 27 HETSYN 2LB menadione bisulfite HETNAM 2LB (2S)-2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2 HETNAM 2 2LB -sulfonic acid FORMUL 2LB C11 H10 O5 S1 RESIDUE 2LC 55 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 N4 H4 CONECT N4 3 C3 C5 C14 CONECT C5 3 N4 C6 C13 CONECT C6 3 C2 C5 C7 CONECT C7 3 C6 O8 C9 CONECT O8 1 C7 CONECT C9 4 C7 C10 H5 H6 CONECT C10 4 C9 C11 C12 C13 CONECT C11 4 C10 H7 H8 H9 CONECT C12 4 C10 H10 H11 H12 CONECT C13 4 C5 C10 H13 H14 CONECT C14 3 N4 C15 C30 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 C24 CONECT N17 3 C16 C18 H16 CONECT C18 4 N17 C20 C23 H17 CONECT C20 4 C18 C21 H18 H19 CONECT C21 4 C20 O22 H20 H21 CONECT O22 2 C21 C23 CONECT C23 4 C18 O22 H22 H23 CONECT C24 3 C16 C25 C28 CONECT C25 3 C24 N26 O27 CONECT N26 3 C25 H24 H25 CONECT O27 1 C25 CONECT C28 3 C24 F29 C30 CONECT F29 1 C28 CONECT C30 3 C14 C28 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 N17 CONECT H17 1 C18 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 N26 CONECT H25 1 N26 CONECT H26 1 C30 END HET 2LC 55 HETNAM 2LC 2-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-tr HETNAM 2 2LC imethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamid HETNAM 3 2LC e FORMUL 2LC C22 H26 F1 N3 O3 RESIDUE 2LD 29 CONECT C4 3 C6 C2 H1 CONECT C5 3 C6 C3 H2 CONECT C6 3 C4 C5 C12 CONECT C7 3 C10 C9 H3 CONECT C8 3 C9 N14 H4 CONECT C10 3 C7 C11 O16 CONECT C13 4 C9 C12 H5 H6 CONECT C1 3 C2 C3 H7 CONECT C2 3 C4 C1 H8 CONECT C3 3 C5 C1 H9 CONECT C9 3 C7 C8 C13 CONECT C11 3 C10 N14 O15 CONECT C12 4 C6 C13 H11 H12 CONECT N14 3 C8 C11 H10 CONECT O15 1 C11 CONECT O16 2 C10 H13 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C1 CONECT H8 1 C2 CONECT H9 1 C3 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 O16 CONECT H10 1 N14 END HET 2LD 29 HETNAM 2LD 3-hydroxy-5-(2-phenylethyl)pyridin-2(1H)-one FORMUL 2LD C13 H13 N1 O2 RESIDUE 2LE 29 CONECT C1 4 O1 C2 O4 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H12 H22 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 C6 H15 H25 CONECT C6 4 C5 C7 H16 H26 CONECT C7 4 C6 C8 H17 H27 CONECT C8 4 C7 C9 H18 H28 CONECT C9 4 C8 H19 H29 H39 CONECT H1 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H39 1 C9 CONECT HO1 1 O1 CONECT H3A 1 C3 END HET 2LE 29 HETNAM 2LE (2R,5S)-5-pentyltetrahydrofuran-2-ol FORMUL 2LE C9 H18 O2 RESIDUE 2LF 35 CONECT P 4 OP3 OP2 O5' OP1 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 C5' CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT OP3 2 P HOP3 CONECT C2' 4 C1' C3' H2' H'2' CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C8 C4' O5' H5' CONECT O5' 2 P C5' CONECT HN1 1 N1 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H'2' 1 C2' CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT OP1 1 P END HET 2LF 35 HETNAM 2LF (6S,7S,8S,10R)-2-amino-8-hydroxy-4-oxo-3,6,7,8,9,10-hex HETNAM 2 2LF ahydro-4H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen HETNAM 3 2LF phosphate FORMUL 2LF C10 H12 N5 O7 P1 RESIDUE 2LG 48 CONECT C4 4 C1 C9 H41 H42 CONECT C6 4 C2 C9 H61 H62 CONECT C7 3 C3 S5 N10 CONECT C8 2 C3 N11 CONECT C13 3 C15 C12 C16 CONECT C15 3 C13 C17 H15 CONECT C17 3 C15 C21 S20 CONECT C21 3 C17 C18 H21 CONECT C26 4 C28 N22 H261 H262 CONECT C28 4 C26 H281 H282 H283 CONECT C1 3 C4 C2 C3 CONECT C2 3 C6 C1 S5 CONECT C3 3 C7 C8 C1 CONECT S5 2 C7 C2 CONECT C9 4 C4 C6 H91 H92 CONECT N10 3 C7 C12 H10 CONECT N11 1 C8 CONECT C12 3 C13 N10 O14 CONECT O14 1 C12 CONECT C16 3 C13 C18 CL19 CONECT C18 3 C21 C16 H18 CONECT CL19 1 C16 CONECT S20 4 C17 N22 O23 O24 CONECT N22 3 C26 S20 C25 CONECT O23 1 S20 CONECT O24 1 S20 CONECT C25 4 N22 C27 H251 H252 CONECT C27 4 C25 H271 H272 H273 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H18 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET 2LG 48 HETNAM 2LG 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHE HETNAM 2 2LG N-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE FORMUL 2LG C19 H20 Cl1 N3 O3 S2 RESIDUE 2LI 73 CONECT C4 3 C5 C35 C3 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 N17 C1 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C10 3 C9 C11 H10 CONECT C13 4 C15 C11 C16 C14 CONECT C15 4 C13 H15 H15A H15B CONECT C20 4 C26 N21 C19 H20 CONECT C22 3 N21 C23 O25 CONECT C26 4 C20 C27 H26 H26A CONECT C28 3 C29 C27 H28 CONECT F34 1 C29 CONECT C29 3 C28 F34 C30 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 F33 C32 CONECT F33 1 C31 CONECT C32 3 C31 C27 H32 CONECT C27 3 C26 C28 C32 CONECT N21 3 C20 C22 HN21 CONECT C23 4 C22 H23 H23A H23B CONECT O25 1 C22 CONECT C19 4 C20 O24 C18 H19 CONECT O24 2 C19 HO24 CONECT C18 4 C19 N17 H18 H18A CONECT N17 3 C6 C18 HN17 CONECT C35 3 C4 N36 H35 CONECT C3 3 C4 N37 C2 CONECT N37 3 C3 N36 HN37 CONECT N36 2 C35 N37 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C6 C2 H1 H1A CONECT C9 3 C8 C10 H9 CONECT C11 3 C10 C13 C12 CONECT C12 3 C7 C11 H12 CONECT C16 4 C13 H16 H16A H16B CONECT C14 4 C13 H14 H14A H14B CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT HN21 1 N21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H19 1 C19 CONECT HO24 1 O24 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN17 1 N17 CONECT H35 1 C35 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN37 1 N37 END HET 2LI 73 HETNAM 2LI N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetr HETNAM 2 2LI ahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2- HETNAM 3 2LI hydroxypropyl]acetamide FORMUL 2LI C29 H36 F2 N4 O2 RESIDUE 2LJ 41 CONECT C4 3 N3 C4A O4 CONECT C6 3 C7 N5 H1 CONECT C7 3 C6 C8 O7 CONECT C8 4 C7 H2 H3 H4 CONECT N1 3 C2 C8A H19 CONECT N3 3 C4 C2 H5 CONECT O7 1 C7 CONECT N5 2 C6 C4A CONECT C4A 3 C4 N5 C8A CONECT O4 1 C4 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C8A 3 N1 C4A N8 CONECT N8 3 C8A C1' H7 CONECT C1' 4 N8 C2' H8 H9 CONECT C2' 4 C1' O2' C3' H10 CONECT O2' 2 C2' H11 CONECT C3' 4 C2' O3' C4' H12 CONECT O3' 2 C3' H13 CONECT C4' 4 C3' O4' C5' H14 CONECT O4' 2 C4' H15 CONECT C5' 4 C4' O5' H16 H17 CONECT O5' 2 C5' H18 CONECT H1 1 C6 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 N3 CONECT H7 1 N8 CONECT H8 1 C1' CONECT H9 1 C1' CONECT H10 1 C2' CONECT H11 1 O2' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C4' CONECT H15 1 O4' CONECT H16 1 C5' CONECT H17 1 C5' CONECT H18 1 O5' CONECT H19 1 N1 END HET 2LJ 41 HETSYN 2LJ 5-(2-oxopropylideneamino)-6-D-ribitylaminouracil HETNAM 2LJ 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1 HETNAM 2 2LJ ,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol FORMUL 2LJ C12 H18 N4 O7 RESIDUE 2LK 40 CONECT CAU 4 CAN H1 H2 H3 CONECT CAN 3 CAU OAM CAJ CONECT OAM 2 CAN NAL CONECT NAL 2 OAM CAK CONECT CAK 3 NAL CAV CAJ CONECT CAV 4 CAK H4 H5 H6 CONECT CAJ 3 CAN CAK CAD CONECT CAD 3 CAJ CAC CAE CONECT CAC 3 CAD CAB H7 CONECT CAE 3 CAD CAF H8 CONECT CAF 3 CAE CAA H9 CONECT CAA 3 CAF CAB NAG CONECT CAB 3 CAC CAA NAI CONECT NAI 2 CAB CAH CONECT CAH 3 NAI NAG H10 CONECT NAG 3 CAA CAH CAX CONECT CAX 4 NAG CAQ H11 H12 CONECT CAQ 3 CAX CAP CAR CONECT CAP 3 CAQ CAO H13 CONECT CAO 3 CAP CAT H14 CONECT CAT 3 CAO CL CAS CONECT CL 1 CAT CONECT CAS 3 CAT CAR H15 CONECT CAR 3 CAQ CAS H16 CONECT H1 1 CAU CONECT H2 1 CAU CONECT H3 1 CAU CONECT H4 1 CAV CONECT H5 1 CAV CONECT H6 1 CAV CONECT H7 1 CAC CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAH CONECT H11 1 CAX CONECT H12 1 CAX CONECT H13 1 CAP CONECT H14 1 CAO CONECT H15 1 CAS CONECT H16 1 CAR END HET 2LK 40 HETNAM 2LK 1-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H- HETNAM 2 2LK benzimidazole FORMUL 2LK C19 H16 Cl1 N3 O1 RESIDUE 2LL 62 CONECT C25 4 C24 H1 H2 H3 CONECT C24 3 C25 O1 C2 CONECT O1 2 C24 N3 CONECT N3 2 O1 C1 CONECT C1 3 N3 C C2 CONECT C 4 C1 H4 H5 H6 CONECT C2 3 C24 C1 C3 CONECT C3 3 C2 C8 C4 CONECT C8 3 C3 C7 H7 CONECT C7 3 C8 N C6 CONECT N 2 C7 C9 CONECT C9 3 N C10 N1 CONECT C10 4 C9 C11 H8 H9 CONECT C11 4 C10 C12 H10 H11 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H12 CONECT C16 3 C17 C15 H13 CONECT C15 3 C16 C14 H14 CONECT C14 3 C15 C13 H15 CONECT C13 3 C12 C14 H16 CONECT N1 3 C9 C6 C18 CONECT C6 3 C7 N1 C5 CONECT C5 3 C6 C4 H17 CONECT C4 3 C3 C5 H18 CONECT C18 4 N1 C19 H19 H20 CONECT C19 4 C18 N2 H21 H22 CONECT N2 3 C19 C23 C20 CONECT C23 4 N2 C22 H24 H25 CONECT C22 4 C23 O H26 H27 CONECT O 2 C22 C21 CONECT C21 4 O C20 H28 H29 CONECT C20 4 N2 C21 H30 H31 CONECT H1 1 C25 CONECT H2 1 C25 CONECT H3 1 C25 CONECT H4 1 C CONECT H5 1 C CONECT H6 1 C CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C17 CONECT H13 1 C16 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C13 CONECT H17 1 C5 CONECT H18 1 C4 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C21 CONECT H29 1 C21 CONECT H30 1 C20 CONECT H31 1 C20 END HET 2LL 62 HETNAM 2LL 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)e HETNAM 2 2LL thyl]-2-(2-phenylethyl)-1H-benzimidazole FORMUL 2LL C26 H30 N4 O2 RESIDUE 2LM 43 CONECT C 3 O1 CA O2 CONECT N 2 CA C4A CONECT O1 1 C CONECT P 4 OP1 OP2 OP3 OP4 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT CA 3 C N CB CONECT CB 4 CA CG HB HBA CONECT SD 2 CE CG CONECT CE 4 SD HE HEA HEB CONECT CG 4 CB SD HG HGA CONECT C2A 4 C2 H2A H2A1 H2A2 CONECT C4A 4 N C4 H4A H4A1 CONECT C5A 4 C5 OP4 H5A H5A1 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT O2 2 C H2 CONECT HO3 1 O3 CONECT H6 1 C6 CONECT HB 1 CB CONECT HBA 1 CB CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT H2A 1 C2A CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H5A1 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H4A1 1 C4A CONECT H2 1 O2 END HET 2LM 43 HETNAM 2LM (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py HETNAM 2 2LM ridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic aci HETNAM 3 2LM d FORMUL 2LM C13 H19 N2 O7 P1 S1 RESIDUE 2LN 70 CONECT O4 1 C2 CONECT C2 3 O4 C1 N CONECT C1 4 C2 C H1 H2 CONECT C 4 C1 H3 H4 H5 CONECT N 3 C2 C7 C3 CONECT C7 4 N C6 H6 H7 CONECT C6 3 C7 C8 C5 CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C19 C10 CONECT C19 3 C9 C24 C20 CONECT C24 3 C19 C23 H9 CONECT C23 3 C24 O2 C22 CONECT O2 2 C23 C25 CONECT C25 4 O2 H10 H11 H12 CONECT C22 3 C23 O3 C21 CONECT O3 2 C22 C26 CONECT C26 4 O3 H13 H14 H15 CONECT C21 3 C22 C20 H16 CONECT C20 3 C19 C21 H17 CONECT C10 3 C9 C11 H18 CONECT C11 3 C10 C5 O1 CONECT C5 3 C6 C11 O CONECT O 2 C5 C4 CONECT C4 4 O C3 H19 H20 CONECT C3 4 N C4 H21 H22 CONECT O1 2 C11 C12 CONECT C12 4 O1 C13 H23 H24 CONECT C13 4 C12 C18 C14 H25 CONECT C18 4 C13 N1 H26 H27 CONECT N1 3 C18 C17 C16 CONECT C17 4 N1 H29 H30 H31 CONECT C16 4 N1 C15 H32 H33 CONECT C15 4 C16 C14 H34 H35 CONECT C14 4 C13 C15 H36 H37 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C CONECT H4 1 C CONECT H5 1 C CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C24 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 C25 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C21 CONECT H17 1 C20 CONECT H18 1 C10 CONECT H19 1 C4 CONECT H20 1 C4 CONECT H21 1 C3 CONECT H22 1 C3 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H29 1 C17 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C16 CONECT H33 1 C16 CONECT H34 1 C15 CONECT H35 1 C15 CONECT H36 1 C14 CONECT H37 1 C14 END HET 2LN 70 HETNAM 2LN 1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3 HETNAM 2 2LN -yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]prop HETNAM 3 2LN an-1-one FORMUL 2LN C27 H36 N2 O5 RESIDUE 2LO 69 CONECT CL 1 C16 CONECT C16 3 CL C15 C17 CONECT C15 3 C16 O C14 CONECT O 2 C15 C18 CONECT C18 4 O H1 H2 H3 CONECT C14 3 C15 C13 H4 CONECT C13 3 C14 C12 H5 CONECT C17 3 C16 C12 H6 CONECT C12 3 C13 C17 C11 CONECT C11 4 C12 C10 H7 H8 CONECT C10 4 C11 C9 H9 H10 CONECT C9 3 C10 N1 N CONECT N1 3 C9 C19 C6 CONECT C19 4 N1 C20 H11 H12 CONECT C20 4 C19 N2 C21 H13 CONECT N2 3 C20 C25 C22 CONECT C25 4 N2 C24 H15 H16 CONECT C24 4 C25 O1 H17 H18 CONECT O1 2 C24 C23 CONECT C23 4 O1 C22 H19 H20 CONECT C22 4 N2 C23 H21 H22 CONECT C21 4 C20 H23 H24 H25 CONECT C6 3 N1 C5 C7 CONECT C5 3 C6 C4 H26 CONECT C4 3 C5 C3 H27 CONECT N 2 C9 C7 CONECT C7 3 C6 N C8 CONECT C8 3 C7 C3 H28 CONECT C3 3 C4 C8 C2 CONECT C2 3 C3 C26 C1 CONECT C26 3 C2 C27 O2 CONECT C27 4 C26 H29 H30 H31 CONECT O2 2 C26 N3 CONECT N3 2 O2 C1 CONECT C1 3 C2 N3 C CONECT C 4 C1 H32 H33 H34 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C14 CONECT H5 1 C13 CONECT H6 1 C17 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 C5 CONECT H27 1 C4 CONECT H28 1 C8 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C27 CONECT H32 1 C CONECT H33 1 C CONECT H34 1 C END HET 2LO 69 HETNAM 2LO 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1 HETNAM 2 2LO ,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-be HETNAM 3 2LO nzimidazole FORMUL 2LO C28 H33 Cl1 N4 O3 RESIDUE 2LP 20 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 O6 CONECT C3 3 C1 C7 HC3 CONECT C4 4 C1 C13 HC41 HC42 CONECT C5 3 C2 C8 HC5 CONECT O6 2 C2 HO6 CONECT C7 3 C3 C8 HC7 CONECT C8 3 C5 C7 HC8 CONECT C13 3 C4 C14 H13 CONECT C14 3 C13 H141 H142 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HO6 1 O6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET 2LP 20 HETNAM 2LP 2-ALLYLPHENOL FORMUL 2LP C9 H10 O1 RESIDUE 2LQ 47 CONECT O01 1 C02 CONECT C02 3 O01 C03 N11 CONECT C03 4 C02 C04 C10 H031 CONECT C04 4 C03 C05 H042 H041 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H062 H061 CONECT C07 3 C06 C08 H071 CONECT C08 3 C07 C09 H081 CONECT C09 4 C08 C10 H092 H091 CONECT C10 4 C03 C09 H102 H101 CONECT N11 3 C02 C12 H111 CONECT C12 3 N11 C13 C15 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C17 H141 CONECT C15 3 C12 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C14 C16 C18 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 N23 H191 CONECT C20 3 C19 O21 O22 CONECT O21 2 C20 H1 CONECT O22 1 C20 CONECT N23 3 C19 H232 H231 CONECT H031 1 C03 CONECT H042 1 C04 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H062 1 C06 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H092 1 C09 CONECT H091 1 C09 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H111 1 N11 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H1 1 O21 CONECT H232 1 N23 CONECT H231 1 N23 END HET 2LQ 47 HETNAM 2LQ 4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenyla HETNAM 2 2LQ lanine FORMUL 2LQ C18 H24 N2 O3 RESIDUE 2LR 85 CONECT C7 3 O8 O6 N9 CONECT O8 1 C7 CONECT O6 2 C7 C5 CONECT C5 4 O6 C4 H1 H2 CONECT C4 3 C5 C31 C3 CONECT C31 3 C4 C32 H47 CONECT C32 3 C31 C1 H46 CONECT C1 3 C32 C2 H45 CONECT C2 3 C1 C3 H44 CONECT C3 3 C4 C2 H43 CONECT N9 3 C7 C10 H42 CONECT C10 4 N9 C15 C11 H3 CONECT C15 3 C10 O30 N16 CONECT O30 1 C15 CONECT C11 4 C10 C12 H36 H37 CONECT C12 4 C11 C13 C14 H38 CONECT C13 4 C12 H4 H5 H6 CONECT C14 4 C12 H39 H40 H41 CONECT N16 3 C15 C17 H35 CONECT C17 4 N16 C22 C18 H7 CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 C20 C21 H34 CONECT C20 4 C19 H8 H9 H10 CONECT C21 4 C19 H11 H12 H13 CONECT C26 4 C25 C27 H14 H15 CONECT C28 4 C27 H16 H17 H18 CONECT C33 4 C34 O43 C25 H19 CONECT C34 4 C33 C45 O40 C35 CONECT C45 4 C34 H20 H21 H22 CONECT O40 2 C34 C35 CONECT C35 4 C34 O40 H23 H24 CONECT O43 2 C33 H25 CONECT C25 4 C26 C33 N24 H26 CONECT C27 4 C26 C28 C29 H27 CONECT C29 4 C27 H28 H29 H30 CONECT N24 3 C22 C25 H31 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H47 1 C31 CONECT H46 1 C32 CONECT H45 1 C1 CONECT H44 1 C2 CONECT H43 1 C3 CONECT H42 1 N9 CONECT H3 1 C10 CONECT H36 1 C11 CONECT H37 1 C11 CONECT H38 1 C12 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H39 1 C14 CONECT H40 1 C14 CONECT H41 1 C14 CONECT H35 1 N16 CONECT H7 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C33 CONECT H20 1 C45 CONECT H21 1 C45 CONECT H22 1 C45 CONECT H23 1 C35 CONECT H24 1 C35 CONECT H25 1 O43 CONECT H26 1 C25 CONECT H27 1 C27 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 C29 CONECT H31 1 N24 END HET 2LR 85 HETSYN 2LR PHQ-LEU-LEU-LEU-EPOXYKETONE, unbound form HETNAM 2LR N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4 HETNAM 2 2LR -methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl}-L-leuc HETNAM 3 2LR inamide FORMUL 2LR C29 H47 N3 O6 RESIDUE 2LS 31 CONECT C26 4 C25 C27 H14 H15 CONECT C28 4 C27 H16 H17 H18 CONECT C33 4 C34 O43 C25 H19 CONECT C34 4 C33 C45 O40 C35 CONECT C45 4 C34 H20 H21 H22 CONECT O40 2 C34 C35 CONECT C35 4 C34 O40 H23 H24 CONECT O43 2 C33 H25 CONECT C25 4 C26 C33 N24 H26 CONECT C27 4 C26 C28 C29 H27 CONECT C29 4 C27 H28 H29 H30 CONECT N24 3 C25 H31 H2 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C33 CONECT H20 1 C45 CONECT H21 1 C45 CONECT H22 1 C45 CONECT H23 1 C35 CONECT H24 1 C35 CONECT H25 1 O43 CONECT H26 1 C25 CONECT H27 1 C27 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 C29 CONECT H31 1 N24 CONECT H2 1 N24 END HET 2LS 31 HETNAM 2LS (1R,2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pe HETNAM 2 2LS ntan-1-ol FORMUL 2LS C9 H19 N1 O2 RESIDUE 2LT 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ CL1 CONECT CE2 3 CD2 CZ CL2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT CL1 1 CE1 CONECT CL2 1 CE2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT HXT 1 OXT END HET 2LT 24 HETNAM 2LT 3,5-dichloro-L-tyrosine FORMUL 2LT C9 H9 Cl2 N1 O3 RESIDUE 2LU 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA HC1 HC2 HC3 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 END HET 2LU 22 HETSYN 2LU LEUCINE - REDUCED CARBONYL HETNAM 2LU 2-AMINO-4-METHYL-PENTANYL GROUP FORMUL 2LU C6 H15 N1 RESIDUE 2LV 91 CONECT C7 3 O8 O6 N9 CONECT O8 1 C7 CONECT O6 2 C7 C5 CONECT C5 4 O6 C4 H1 H2 CONECT C4 3 C5 C3 C42 CONECT C3 3 C4 C2 H19 CONECT C2 3 C3 C1 H20 CONECT C1 3 C2 C43 H21 CONECT C43 3 C1 C42 H22 CONECT C42 3 C4 C43 H23 CONECT N9 3 C7 C10 H24 CONECT C10 4 N9 C15 C11 H3 CONECT C15 3 C10 O41 N16 CONECT O41 1 C15 CONECT C11 4 C10 C12 H25 H26 CONECT C12 4 C11 C13 C14 H27 CONECT C13 4 C12 H4 H5 H6 CONECT C14 4 C12 H28 H29 H30 CONECT N16 3 C15 C17 H31 CONECT C17 4 N16 C22 C18 H7 CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 C20 C21 H34 CONECT C20 4 C19 H8 H9 H10 CONECT C21 4 C19 H11 H12 H13 CONECT C30 4 O31 C25 C32 H41 CONECT O31 2 C30 H42 CONECT C25 4 C30 C26 N24 H36 CONECT C26 4 C25 C27 H14 H15 CONECT C27 4 C26 C28 C29 H37 CONECT C28 4 C27 H16 H17 H18 CONECT C29 4 C27 H38 H39 H40 CONECT N24 3 C22 C25 H35 CONECT C32 3 C30 O33 N34 CONECT O33 1 C32 CONECT C35 3 C36 C40 N34 CONECT C36 3 C35 C37 H44 CONECT C37 3 C36 C38 H45 CONECT C38 3 C37 C39 H46 CONECT C39 3 C38 C40 H47 CONECT C40 3 C35 C39 H48 CONECT N34 3 C32 C35 H43 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H19 1 C3 CONECT H20 1 C2 CONECT H21 1 C1 CONECT H22 1 C43 CONECT H23 1 C42 CONECT H24 1 N9 CONECT H3 1 C10 CONECT H25 1 C11 CONECT H26 1 C11 CONECT H27 1 C12 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H28 1 C14 CONECT H29 1 C14 CONECT H30 1 C14 CONECT H31 1 N16 CONECT H7 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H41 1 C30 CONECT H42 1 O31 CONECT H36 1 C25 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H35 1 N24 CONECT H37 1 C27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H38 1 C29 CONECT H39 1 C29 CONECT H40 1 C29 CONECT H44 1 C36 CONECT H45 1 C37 CONECT H46 1 C38 CONECT H47 1 C39 CONECT H48 1 C40 CONECT H43 1 N34 END HET 2LV 91 HETSYN 2LV PHQ-Leu-Leu-Leu-ketoamide, bound form HETNAM 2LV N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-2-hydroxy-5 HETNAM 2 2LV -methyl-1-oxo-1-(phenylamino)hexan-3-yl]-L-leucinamide FORMUL 2LV C33 H48 N4 O6 RESIDUE 2LW 30 CONECT CAH 4 CAG NAQ H1 H2 CONECT CAG 4 CAH CAM H3 H4 CONECT CAM 3 CAG NAJ CAN CONECT NAJ 3 CAM CAO H5 CONECT CAO 3 NAJ CAE CAP CONECT CAE 3 CAO CAD H6 CONECT CAD 3 CAE CAL H7 CONECT CAL 3 CAD CL CAF CONECT CL 1 CAL CONECT CAF 3 CAL CAP H8 CONECT CAP 3 CAO CAF CAN CONECT CAN 3 CAM CAP CAI CONECT CAI 4 CAN NAQ H9 H10 CONECT NAQ 3 CAH CAI CAK CONECT CAK 3 NAQ OAB CAA CONECT OAB 1 CAK CONECT CAA 4 CAK H11 H12 H13 CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CAG CONECT H5 1 NAJ CONECT H6 1 CAE CONECT H7 1 CAD CONECT H8 1 CAF CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA END HET 2LW 30 HETNAM 2LW 1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2- HETNAM 2 2LW yl)ethanone FORMUL 2LW C13 H13 Cl1 N2 O1 RESIDUE 2LX 34 CONECT C01 4 N02 H1 H2 H3 CONECT N02 3 C01 C03 H4 CONECT C03 3 N02 C04 O17 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H5 CONECT C06 3 C05 C07 H6 CONECT C07 3 C06 C08 H7 CONECT C08 3 C07 C09 H8 CONECT C09 3 C04 C08 O10 CONECT O10 2 C09 C11 CONECT C11 4 O10 C12 C16 H9 CONECT C12 4 C11 C13 H10 H11 CONECT C13 4 C12 O14 H12 H13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H14 H15 CONECT C16 4 C11 C15 H16 H17 CONECT O17 1 C03 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 N02 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 END HET 2LX 34 HETNAM 2LX N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide FORMUL 2LX C13 H17 N1 O3 RESIDUE 2LY 22 CONECT C01 4 N02 H1 H2 H3 CONECT N02 3 C01 C03 H4 CONECT C03 3 N02 C04 O13 CONECT C04 3 C03 C05 S08 CONECT C05 3 C04 C06 O12 CONECT C06 3 C05 C07 O09 CONECT C07 3 C06 S08 H5 CONECT S08 2 C04 C07 CONECT O09 2 C06 C10 CONECT C10 4 O09 C11 H6 H7 CONECT C11 4 C10 O12 H8 H9 CONECT O12 2 C05 C11 CONECT O13 1 C03 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 N02 CONECT H5 1 C07 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 END HET 2LY 22 HETNAM 2LY N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxa HETNAM 2 2LY mide FORMUL 2LY C8 H9 N1 O3 S1 RESIDUE 2M0 31 CONECT C26 4 C41 S42 H14 H15 CONECT C28 4 C27 C30 C29 H16 CONECT C41 4 C26 C25 H17 H18 CONECT S42 4 C26 O43 O44 C45 CONECT O43 1 S42 CONECT O44 1 S42 CONECT C45 4 S42 H19 H20 H21 CONECT C25 4 C41 C27 N24 H22 CONECT C27 4 C28 C25 H23 H24 CONECT C30 4 C28 H25 H26 H27 CONECT C29 4 C28 H28 H29 H30 CONECT N24 3 C25 H31 H2 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C28 CONECT H17 1 C41 CONECT H18 1 C41 CONECT H19 1 C45 CONECT H20 1 C45 CONECT H21 1 C45 CONECT H22 1 C25 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C30 CONECT H26 1 C30 CONECT H27 1 C30 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 C29 CONECT H31 1 N24 CONECT H2 1 N24 END HET 2M0 31 HETNAM 2M0 (3S)-5-methyl-1-(methylsulfonyl)hexan-3-amine FORMUL 2M0 C8 H19 N1 O2 S1 RESIDUE 2M1 85 CONECT C7 3 O8 O6 N9 CONECT O8 1 C7 CONECT O6 2 C7 C5 CONECT C5 4 O6 C4 H1 H2 CONECT C4 3 C5 C32 C3 CONECT C32 3 C4 C33 H47 CONECT C33 3 C32 C1 H46 CONECT C1 3 C33 C2 H45 CONECT C2 3 C1 C3 H44 CONECT C3 3 C4 C2 H43 CONECT N9 3 C7 C10 H42 CONECT C10 4 N9 C15 C11 H3 CONECT C15 3 C10 O31 N16 CONECT O31 1 C15 CONECT C11 4 C10 C12 H36 H37 CONECT C12 4 C11 C13 C14 H38 CONECT C13 4 C12 H4 H5 H6 CONECT C14 4 C12 H39 H40 H41 CONECT N16 3 C15 C17 H35 CONECT C17 4 N16 C22 C18 H7 CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 C20 C21 H34 CONECT C20 4 C19 H8 H9 H10 CONECT C21 4 C19 H11 H12 H13 CONECT C26 4 C41 S42 H14 H15 CONECT C28 4 C27 C30 C29 H16 CONECT C41 4 C26 C25 H17 H18 CONECT S42 4 C26 O43 O44 C45 CONECT O43 1 S42 CONECT O44 1 S42 CONECT C45 4 S42 H19 H20 H21 CONECT C25 4 C41 C27 N24 H22 CONECT C27 4 C28 C25 H23 H24 CONECT C30 4 C28 H25 H26 H27 CONECT C29 4 C28 H28 H29 H30 CONECT N24 3 C22 C25 H31 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H47 1 C32 CONECT H46 1 C33 CONECT H45 1 C1 CONECT H44 1 C2 CONECT H43 1 C3 CONECT H42 1 N9 CONECT H3 1 C10 CONECT H36 1 C11 CONECT H37 1 C11 CONECT H38 1 C12 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H39 1 C14 CONECT H40 1 C14 CONECT H41 1 C14 CONECT H35 1 N16 CONECT H7 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C28 CONECT H17 1 C41 CONECT H18 1 C41 CONECT H19 1 C45 CONECT H20 1 C45 CONECT H21 1 C45 CONECT H22 1 C25 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C30 CONECT H26 1 C30 CONECT H27 1 C30 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 C29 CONECT H31 1 N24 END HET 2M1 85 HETSYN 2M1 PHQ-Leu-Leu-Leu-vinylsulfone HETNAM 2M1 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(me HETNAM 2 2M1 thylsulfonyl)hexan-3-yl]-L-leucinamide FORMUL 2M1 C28 H47 N3 O6 S1 RESIDUE 2M2 49 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 N29 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 O28 CONECT C5 4 C4 N6 H5 H6 CONECT N6 3 C5 C7 H7 CONECT C7 3 N6 N8 N27 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 N12 N27 CONECT N12 3 C11 C13 H10 CONECT C13 3 N12 C14 N26 CONECT C14 3 C13 C15 H11 CONECT C15 3 C14 C16 N24 CONECT C16 4 C15 C17 H12 H13 CONECT C17 4 C16 C18 H14 H15 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H16 CONECT C20 3 C19 C21 H17 CONECT C21 3 C20 C22 H18 CONECT C22 3 C21 C23 H19 CONECT C23 3 C18 C22 H20 CONECT N24 3 C15 N26 H21 CONECT N26 2 C13 N24 CONECT N27 2 C7 C11 CONECT O28 2 C4 N29 CONECT N29 2 C2 O28 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 N6 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 N12 CONECT H11 1 C14 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 N24 END HET 2M2 49 HETNAM 2M2 N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[5-(2-phen HETNAM 2 2M2 ylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine FORMUL 2M2 C20 H21 N7 O1 RESIDUE 2M3 48 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 N3 H2 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 N3 N7 CONECT C8 3 N7 C9 C10 CONECT C11 4 C12 C15 C9 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C15 4 C11 N14 H15 H15A CONECT C16 3 C17 N14 O18 CONECT C17 4 C16 C19 C25 C26 CONECT C19 3 C17 C24 N20 CONECT C21 3 N20 C22 H21 CONECT C23 3 C24 C22 H23 CONECT C24 3 C19 C23 H24 CONECT N3 2 C2 C6 CONECT N7 3 C6 C8 HN7 CONECT C9 3 C5 C8 C11 CONECT C10 4 C8 H10 H10A H10B CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C15 C16 C13 CONECT O18 1 C16 CONECT N20 2 C19 C21 CONECT C22 3 C21 C23 H22 CONECT C25 4 C17 C26 H25 H25A CONECT C26 4 C17 C25 H26 H26A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 END HET 2M3 48 HETNAM 2M3 2-methyl-3-{(3S)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl HETNAM 2 2M3 ]pyrrolidin-3-yl}-1H-pyrrolo[2,3-b]pyridine FORMUL 2M3 C21 H22 N4 O1 RESIDUE 2M4 45 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C12 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C4 H3 CONECT O3 2 C3 H22 CONECT C4 4 C3 O4 C11 H4 CONECT O4 2 C4 C5 CONECT C5 4 O4 O5 C10 H5 CONECT O5 2 C5 C6 CONECT C6 4 O5 C7 C8 H6 CONECT O6 2 C7 HO6 CONECT C7 4 C6 O6 H7 H7A CONECT O7 2 C8 HO7 CONECT C8 4 C6 O7 C9 H8 CONECT O8 2 C9 HO8 CONECT C9 4 C8 O8 C10 H9 CONECT O9 2 C10 HO9 CONECT C10 4 C5 C9 O9 H10 CONECT O10 2 C11 HO10 CONECT C11 4 C4 O10 C12 H11 CONECT O11 2 C12 HO11 CONECT C12 4 C2 C11 O11 H12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H22 1 O3 END HET 2M4 45 HETNAM 2M4 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose FORMUL 2M4 C12 H22 O11 RESIDUE 2M5 30 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAN CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 CAI H6 CONECT O6 2 C6 HO6 CONECT CAI 4 C6 HAI HAIA HAIB CONECT CAN 4 O1 HAN HANA HANB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN END HET 2M5 30 HETNAM 2M5 methyl 7-deoxy-L-glycero-alpha-D-manno-heptopyranoside FORMUL 2M5 C8 H16 O6 RESIDUE 2M6 90 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CBJ CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 CBT H6 CONECT O6 2 C6 HO6 CONECT CAL 4 CAM CAQ OBG HAL CONECT CAM 4 CAL CAN OAS HAM CONECT CAN 4 CAM CAO OAT HAN CONECT CAO 4 CAN OAP OBS HAO CONECT OAP 2 CAO CAQ CONECT CAQ 4 CAL OAP CAR HAQ CONECT CAR 4 CAQ OBF HAR HARA CONECT OAS 2 CAM CAX CONECT OAT 2 CAN HOAT CONECT CAU 4 CAV CAZ OBB HAU CONECT CAV 4 CAU CAW OBC HAV CONECT CAW 4 CAV CAX OBE HAW CONECT CAX 4 OAS CAW OAY HAX CONECT OAY 2 CAX CAZ CONECT CAZ 4 CAU OAY CBA HAZ CONECT CBA 4 CAZ OBD HBA HBAA CONECT OBB 2 CAU HOBB CONECT OBC 2 CAV HOBC CONECT OBD 2 CBA HOBD CONECT OBE 2 CAW CBK CONECT OBF 2 CAR HOBF CONECT OBG 2 CAL HOBG CONECT CBH 4 CBI CBM OBO HBH CONECT CBI 4 CBH CBJ OBP HBI CONECT CBJ 4 O1 CBI CBK HBJ CONECT CBK 4 OBE CBJ OBL HBK CONECT OBL 2 CBK CBM CONECT CBM 4 CBH OBL CBN HBM CONECT CBN 4 CBM OBQ HBN HBNA CONECT OBO 2 CBH HOBO CONECT OBP 2 CBI HOBP CONECT OBQ 2 CBN HOBQ CONECT OBS 2 CAO H44 CONECT CBT 4 C6 HBT HBTA HBTB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HOAT 1 OAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HOBB 1 OBB CONECT HOBC 1 OBC CONECT HOBD 1 OBD CONECT HOBF 1 OBF CONECT HOBG 1 OBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HOBO 1 OBO CONECT HOBP 1 OBP CONECT HOBQ 1 OBQ CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBTB 1 CBT CONECT H44 1 OBS END HET 2M6 90 HETSYN 2M6 C-6''' methyl tetramannose HETNAM 2M6 7-deoxy-L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-a HETNAM 2 2M6 lpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1- HETNAM 3 2M6 >3)-alpha-D-mannopyranose FORMUL 2M6 C25 H44 O21 RESIDUE 2M7 31 CONECT CAI 3 CAJ CAH H1 CONECT CAJ 3 CAI CAK H2 CONECT CAK 3 CAJ CAL H3 CONECT CAL 3 CAK CAM H4 CONECT CAM 3 CAL CAH H5 CONECT CAH 3 CAI CAM CAG CONECT CAG 2 CAH CAF CONECT CAF 2 CAG CAD CONECT CAD 4 CAF NAE CAC H6 CONECT NAE 3 CAD CAA H7 CONECT CAA 4 NAE CAN CAB H9 CONECT CAN 4 CAA H10 H11 H12 CONECT CAB 4 CAA OAO CAC H13 CONECT OAO 2 CAB H14 CONECT CAC 4 CAD CAB OAP H15 CONECT OAP 2 CAC H16 CONECT H1 1 CAI CONECT H2 1 CAJ CONECT H3 1 CAK CONECT H4 1 CAL CONECT H5 1 CAM CONECT H6 1 CAD CONECT H7 1 NAE CONECT H9 1 CAA CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAB CONECT H14 1 OAO CONECT H15 1 CAC CONECT H16 1 OAP END HET 2M7 31 HETNAM 2M7 (2S,3R,4S,5S)-2-methyl-5-(phenylethynyl)pyrrolidine-3,4 HETNAM 2 2M7 -diol FORMUL 2M7 C13 H15 N1 O2 RESIDUE 2M8 34 CONECT C1 4 O3A C2 O5 H1 CONECT O3A 2 C1 C22 CONECT C22 4 O3A C23 C21 H22 CONECT C23 4 C22 O13 H231 H232 CONECT O13 2 C23 H13 CONECT C21 3 C22 O1A O1B CONECT O1A 1 C21 CONECT O1B 2 C21 H1B CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H13 1 O13 CONECT H1B 1 O1B CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET 2M8 34 HETNAM 2M8 2-O-ALPHA-MANNOSYL-D-GLYCERATE FORMUL 2M8 C9 H16 O9 RESIDUE 2M9 42 CONECT OAJ 2 SBD H10 CONECT SBD 4 OAJ OAC OAD CAT CONECT OAC 1 SBD CONECT OAD 1 SBD CONECT CAT 3 SBD CAM CAX CONECT CAM 3 CAT CAS H1 CONECT CAS 3 CAM SBC CAW CONECT SBC 4 CAS OAA OAB OAI CONECT OAA 1 SBC CONECT OAB 1 SBC CONECT OAI 2 SBC H11 CONECT CAW 3 CAS CAO CBA CONECT CAO 3 CAW CAP H2 CONECT CAP 3 CAO CAY H3 CONECT CAX 3 CAT CBA CAQ CONECT CBA 3 CAW CAX CBB CONECT CBB 3 CBA CAY CAZ CONECT CAY 3 CAP CBB CAU CONECT CAQ 3 CAX CAR H4 CONECT CAR 3 CAQ CAZ H5 CONECT CAZ 3 CBB CAR CAV CONECT CAV 3 CAZ OBF CAN CONECT OBF 2 CAV CAG CONECT CAG 4 OBF H6 H7 H8 CONECT CAN 3 CAV CAU H9 CONECT CAU 3 CAY CAN SBE CONECT SBE 4 CAU OAK OAE OAF CONECT OAK 1 SBE CONECT OAE 1 SBE CONECT OAF 2 SBE H12 CONECT H1 1 CAM CONECT H2 1 CAO CONECT H3 1 CAP CONECT H4 1 CAQ CONECT H5 1 CAR CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAG CONECT H9 1 CAN CONECT H10 1 OAJ CONECT H11 1 OAI CONECT H12 1 OAF END HET 2M9 42 HETNAM 2M9 8-methoxypyrene-1,3,6-trisulfonic acid FORMUL 2M9 C17 H12 O10 S3 RESIDUE 2MA 40 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 HN6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 CM2 N3 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN1 1 N1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET 2MA 40 HETNAM 2MA 2-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL 2MA C11 H16 N5 O7 P1 RESIDUE 2MB 15 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 C2' CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H3 1 C3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET 2MB 15 HETNAM 2MB 2-METHYL BUT-2-ENE FORMUL 2MB C5 H10 RESIDUE 2MC 93 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN61 HN62 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1' CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H3 CONECT C3B 4 C2B O3B C4B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HO8 CONECT O9A 2 P3B HO9 CONECT C4B 4 C3B O4B C5B H4' CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H1 CONECT OAP 2 CAP H10 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 C3 C2M CONECT C3 3 C2 H11 H12 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT H2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H3 1 O2B CONECT H3' 1 C3B CONECT HO8 1 O8A CONECT HO9 1 O9A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO2 1 O2A CONECT HO5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H1 1 CAP CONECT H10 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C3 CONECT H12 1 C3 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M END HET 2MC 93 HETNAM 2MC METHACRYLYL-COENZYME A FORMUL 2MC C25 H40 N7 O17 P3 S1 RESIDUE 2MD 75 CONECT PB 4 O3B O1B O2B O3A CONECT O3B 2 PB PA CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3A 2 PB C10 CONECT C10 4 O3A C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 C7 CONECT C12 4 C11 S12 C13 H12 CONECT S12 2 C12 HS2 CONECT C13 4 C12 S13 C14 H13 CONECT S13 2 C13 HS3 CONECT C14 4 C13 N15 C7 H14 CONECT N15 3 C14 C16 HNF CONECT C16 3 N15 C15 C20 CONECT C15 3 C16 O14 N17 CONECT O14 1 C15 CONECT N17 3 C15 C17 HNH CONECT C17 3 N17 N16 N18 CONECT N16 3 C17 HNG1 HNG2 CONECT N18 2 C17 C20 CONECT C20 3 C16 N18 N8 CONECT N8 3 C20 C7 HN8 CONECT C7 4 O11 C14 N8 H7 CONECT PA 4 O3B O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO2B 1 O2B CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HS2 1 S12 CONECT H13 1 C13 CONECT HS3 1 S13 CONECT H14 1 C14 CONECT HNF 1 N15 CONECT HNH 1 N17 CONECT HNG1 1 N16 CONECT HNG2 1 N16 CONECT HN8 1 N8 CONECT H7 1 C7 CONECT HO2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2MD 75 HETSYN 2MD MOLYBDENUM COFACTOR,BIS (MOLYBDOPTERIN GUANINE DINUCLEO HETSYN 2 2MD TIDE) HETNAM 2MD GUANYLATE-O'-PHOSPHORIC ACID MONO-(2-AMINO-5,6-DIMERCAP HETNAM 2 2MD TO-4-OXO-3,5,6,7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,1 HETNAM 3 2MD 0-TETRAAZA-ANTHRACEN-7-YLMETHYL) ESTER FORMUL 2MD C20 H28 N10 O13 P2 S2 RESIDUE 2ME 12 CONECT CA' 4 CB' HA'1 HA'2 HA'3 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET 2ME 12 HETNAM 2ME METHOXYETHANE FORMUL 2ME C3 H8 O1 RESIDUE 2MG 41 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CM2 HN2 CONECT CM2 4 N2 HM21 HM22 HM23 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET 2MG 41 HETNAM 2MG 2N-METHYLGUANOSINE-5'-MONOPHOSPHATE FORMUL 2MG C11 H16 N5 O8 P1 RESIDUE 2MH 23 CONECT N1 3 C5 HN11 HN12 CONECT C5 4 N1 C6 C4 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 C7 H2 CONECT C1 4 C2 H11 H12 H13 CONECT C7 4 C6 C2 H71 H72 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 END HET 2MH 23 HETNAM 2MH cis-4-methylcyclohexanamine FORMUL 2MH C7 H15 N1 RESIDUE 2MI 19 CONECT CAJ 4 CAG HAJ1 HAJ2 HAJ3 CONECT CAG 3 CAJ CAC NAE CONECT CAC 3 CAG CAA HAC CONECT CAA 3 CAC CAD CAB CONECT CAD 3 CAA CAH HAD CONECT CAH 3 CAD CAI HAH CONECT CAI 3 CAH CAF HAI CONECT CAF 3 CAI CAB HAF CONECT CAB 3 CAA CAF NAE CONECT NAE 3 CAG CAB HAE CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAE 1 NAE END HET 2MI 19 HETNAM 2MI 2-METHYL-1H-INDOLE FORMUL 2MI C9 H9 N1 RESIDUE 2MJ 27 CONECT C13 4 C12 C47 C19 H1 CONECT C9 4 C1 O1 H3 H4 CONECT C1 4 C9 O10 C11 H5 CONECT O10 2 C1 H6 CONECT C11 4 C1 C12 N20 H7 CONECT C12 4 C13 C11 H8 H9 CONECT C47 4 C13 H10 H11 H12 CONECT C19 4 C13 H13 H14 H15 CONECT N20 3 C11 H16 H2 CONECT O1 2 C9 H45 CONECT H1 1 C13 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C1 CONECT H6 1 O10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C47 CONECT H11 1 C47 CONECT H12 1 C47 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 N20 CONECT H45 1 O1 CONECT H2 1 N20 END HET 2MJ 27 HETNAM 2MJ (2R,3S)-3-amino-5-methylhexane-1,2-diol FORMUL 2MJ C7 H17 N1 O2 RESIDUE 2MK 81 CONECT C27 3 O36 O28 N26 CONECT O36 1 C27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H38 H39 CONECT C30 3 C29 C35 C31 CONECT C35 3 C30 C34 H44 CONECT C34 3 C35 C33 H43 CONECT C33 3 C34 C32 H42 CONECT C32 3 C33 C31 H41 CONECT C31 3 C30 C32 H40 CONECT N26 3 C27 C25 H37 CONECT C25 4 N26 C24 C37 H27 CONECT C24 3 C25 O41 N23 CONECT O41 1 C24 CONECT C37 4 C25 C38 H28 H29 CONECT C38 4 C37 C39 C40 H30 CONECT C39 4 C38 H34 H35 H36 CONECT C40 4 C38 H31 H32 H33 CONECT N23 3 C24 C22 H26 CONECT C22 4 N23 C21 C42 H2 CONECT C21 3 C22 O46 N20 CONECT O46 1 C21 CONECT C42 4 C22 C43 H17 H18 CONECT C43 4 C42 C44 C45 H19 CONECT C44 4 C43 H23 H24 H25 CONECT C45 4 C43 H20 H21 H22 CONECT C13 4 C12 C47 C19 H1 CONECT C9 4 C1 O1 H3 H4 CONECT C1 4 C9 O10 C11 H5 CONECT O10 2 C1 H6 CONECT C11 4 C1 C12 N20 H7 CONECT C12 4 C13 C11 H8 H9 CONECT C47 4 C13 H10 H11 H12 CONECT C19 4 C13 H13 H14 H15 CONECT N20 3 C21 C11 H16 CONECT O1 2 C9 H45 CONECT H38 1 C29 CONECT H39 1 C29 CONECT H44 1 C35 CONECT H43 1 C34 CONECT H42 1 C33 CONECT H41 1 C32 CONECT H40 1 C31 CONECT H37 1 N26 CONECT H27 1 C25 CONECT H28 1 C37 CONECT H29 1 C37 CONECT H30 1 C38 CONECT H34 1 C39 CONECT H35 1 C39 CONECT H36 1 C39 CONECT H31 1 C40 CONECT H32 1 C40 CONECT H33 1 C40 CONECT H26 1 N23 CONECT H2 1 C22 CONECT H17 1 C42 CONECT H18 1 C42 CONECT H19 1 C43 CONECT H23 1 C44 CONECT H24 1 C44 CONECT H25 1 C44 CONECT H20 1 C45 CONECT H21 1 C45 CONECT H22 1 C45 CONECT H1 1 C13 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C1 CONECT H6 1 O10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C47 CONECT H11 1 C47 CONECT H12 1 C47 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 N20 CONECT H45 1 O1 END HET 2MK 81 HETSYN 2MK PHQ-Leu-Leu-Leu-ketoaldehyde, bound form HETNAM 2MK N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S)-1,2-dihydro HETNAM 2 2MK xy-5-methylhexan-3-yl]-L-leucinamide FORMUL 2MK C27 H45 N3 O6 RESIDUE 2ML 25 CONECT N 3 CA H2 H CONECT CA 4 N CB1 CB2 C CONECT CB1 4 CA CG HB11 HB12 CONECT CB2 4 CA HB21 HB22 HB23 CONECT CG 4 CB1 CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET 2ML 25 HETNAM 2ML 2-METHYLLEUCINE FORMUL 2ML C7 H15 N1 O2 RESIDUE 2MM 26 CONECT CE 4 SD HE HEA HEB CONECT SD 2 CE CG CONECT CG 4 SD CB HG HGA CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA CN2 CN1 CONECT CN2 4 N HN2 HN2A HN2B CONECT CN1 4 N HN1 HN1A HN1B CONECT OXT 2 C HOXT CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN2 1 CN2 CONECT HN2A 1 CN2 CONECT HN2B 1 CN2 CONECT HN1 1 CN1 CONECT HN1A 1 CN1 CONECT HN1B 1 CN1 CONECT HOXT 1 OXT END HET 2MM 26 HETNAM 2MM N,N-dimethyl-L-methionine FORMUL 2MM C7 H15 N1 O2 S1 RESIDUE 2MN 21 CONECT OHD 2 CB6 HHD CONECT CB6 4 OHD CB5 HB6 H6 CONECT CB5 4 CB6 NC1 HB5 H5 CONECT NC1 3 CB5 CC3 CC2 CONECT CC3 3 NC1 CA5 NC4 CONECT CA5 4 CC3 HA51 HA52 HA53 CONECT NC4 2 CC3 CC5 CONECT CC5 3 NC4 CC2 HC5 CONECT CC2 3 NC1 CC5 NO CONECT NO 3 CC2 OB OA CONECT OB 1 NO CONECT OA 1 NO CONECT HHD 1 OHD CONECT HB6 1 CB6 CONECT H6 1 CB6 CONECT HB5 1 CB5 CONECT H5 1 CB5 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA53 1 CA5 CONECT HC5 1 CC5 END HET 2MN 21 HETNAM 2MN 2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHANOL FORMUL 2MN C6 H9 N3 O3 RESIDUE 2MO 3 CONECT MO 2 OT1 OT2 CONECT OT1 1 MO CONECT OT2 1 MO END HET 2MO 3 HETNAM 2MO MOLYBDENUM (IV)OXIDE FORMUL 2MO Mo1 O2 RESIDUE 2MP 19 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C5 H81 H82 H83 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 2MP 19 HETNAM 2MP 3,4-DIMETHYLPHENOL FORMUL 2MP C8 H10 O1 RESIDUE 2MQ 35 CONECT C2 3 O19 N3 C1 CONECT O19 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N20 N5 CONECT N20 3 C4 HN20 HN2A CONECT N5 2 C4 C6 CONECT C6 3 N5 C10 C1 CONECT C10 3 C6 C16 C9 CONECT C16 4 C10 C17 H16 H16A CONECT C17 4 C16 N18 H17 H17A CONECT N18 3 C17 HN18 HN1A CONECT C9 3 C10 N11 C8 CONECT N11 3 C9 C12 HN11 CONECT C12 3 N11 N14 N13 CONECT N14 3 C12 C15 HN14 CONECT C15 4 N14 H15 H15A H15B CONECT N13 2 C12 C8 CONECT C8 3 C9 N13 C7 CONECT C7 3 C8 C1 H7 CONECT C1 3 C2 C6 C7 CONECT HN3 1 N3 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT HN11 1 N11 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H7 1 C7 END HET 2MQ 35 HETNAM 2MQ 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H HETNAM 2 2MQ -imidazo[4,5-g]quinazolin-8-one FORMUL 2MQ C12 H15 N7 O1 RESIDUE 2MR 32 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ CQ1 CONECT CQ1 4 NH1 HQ11 HQ12 HQ13 CONECT NH2 3 CZ CQ2 HH2 CONECT CQ2 4 NH2 HQ21 HQ22 HQ23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HQ11 1 CQ1 CONECT HQ12 1 CQ1 CONECT HQ13 1 CQ1 CONECT HH2 1 NH2 CONECT HQ21 1 CQ2 CONECT HQ22 1 CQ2 CONECT HQ23 1 CQ2 CONECT HXT 1 OXT END HET 2MR 32 HETNAM 2MR N3, N4-DIMETHYLARGININE FORMUL 2MR C8 H18 N4 O2 RESIDUE 2MT 21 CONECT N 3 CA CD1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD1 CONECT CD1 4 N SG CD2 CD3 CONECT CD2 4 CD1 HD21 HD22 HD23 CONECT CD3 4 CD1 HD31 HD32 HD33 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HXT 1 OXT END HET 2MT 21 HETSYN 2MT 2,2-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID;(DMT)THIAZOL HETSYN 2 2MT IDINE HETNAM 2MT (4R)-2,2-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID FORMUL 2MT C6 H11 N1 O2 S1 RESIDUE 2MU 40 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' C6' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT C6' 4 O2' H6'1 H6'2 H6'3 CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 2MU 40 HETNAM 2MU 2',5-DIMETHYLURIDINE-5'-MONOPHOSPHATE FORMUL 2MU C11 H17 N2 O9 P1 RESIDUE 2MV 79 CONECT O26 2 C26 HO26 CONECT C26 4 O26 C27 C28 C25 CONECT C27 4 C26 H27 H27A H27B CONECT C28 4 C26 H28 H28A H28B CONECT C25 4 C26 C23 H25 H25A CONECT C23 4 C25 C22 C24 H23 CONECT C22 4 C23 C20 H22 H22A CONECT C24 4 C23 O20 H24 H24A CONECT O20 2 C24 C20 CONECT C20 4 C22 O20 C21 C17 CONECT C21 4 C20 H21 H21A H21B CONECT C17 4 C20 C13 C16 H17 CONECT C13 4 C17 C18 C12 C14 CONECT C18 4 C13 H18 H18A H18B CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 4 C11 C8 H9 H9A CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C13 C15 C8 H14 CONECT C8 3 C9 C14 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 C4 CONECT C10 3 C5 C19 C1 CONECT C19 3 C10 H19 H19A CONECT C1 4 C10 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 C29 H2 CONECT C29 4 C2 H29 H29A H29B CONECT HO26 1 O26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 2MV 79 HETNAM 2MV (1S,2S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydrox HETNAM 2 2MV y-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-2-methy HETNAM 3 2MV l-9,10-secoandrosta-5,7,10-triene-1,3-diol FORMUL 2MV C29 H46 O4 RESIDUE 2MX 137 CONECT C 3 O CA OXT CONECT N 3 CA CCD HN CONECT O 2 C HO CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN4 HN4A CONECT N5 2 C6 C4A CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C9 4 C6 N10 H9 H9A CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 NE2 CONECT CG 4 CB CD HG HGA CONECT N10 3 C9 CAA CCN CONECT C4A 3 C4 N5 C8A CONECT C8A 3 N1 N8 C4A CONECT CAA 4 N10 HAA HAAA HAAB CONECT CAB 4 NCW HAB HABA HABB CONECT NAD 3 CCG HNAD HNAA CONECT NAF 3 CCI HNAF HNAB CONECT OAH 1 CCA CONECT OAJ 2 CCC HOAJ CONECT OAK 1 CCD CONECT OAL 1 CCE CONECT OAN 1 CCC CONECT CAO 3 CAS CCL HAO CONECT CAP 3 CAT CCL HAP CONECT CAQ 3 CAU CCM HAQ CONECT CAR 3 CAV CCM HAR CONECT CAS 3 CAO CCN HAS CONECT CAT 3 CAP CCN HAT CONECT CAU 3 CAQ CCO HAU CONECT CAV 3 CAR CCO HAV CONECT CAX 3 NBO CCK HAX CONECT CAY 4 CAZ CBA HAY HAYA CONECT CAZ 4 CAY CBB HAZ HAZA CONECT CBA 4 CAY CBC HBAA HBAB CONECT CBB 4 CAZ CBD HBB HBBA CONECT CBC 4 CBA CBE HBC HBCA CONECT CBD 4 CBB CBF HBD HBDA CONECT CBE 4 CBC CBG HBE HBEA CONECT CBF 4 CBD NE2 HBF HBFA CONECT CBG 4 CBE NBW HBG H61 CONECT CBI 4 CBK CCA HBI HBIA CONECT CBK 4 CBI CCU HBK HBKA CONECT CBM 4 CCK NCW HBM HBMA CONECT NBO 2 CAX CCQ CONECT NBQ 2 CCG CCI CONECT NBS 2 CCG CCQ CONECT NBU 2 CCK CCS CONECT NBW 3 CBG CCA H62 CONECT NBY 3 CCE CCU HNBY CONECT CCA 3 OAH CBI NBW CONECT CCC 3 OAJ OAN CCU CONECT CCD 3 N OAK CCL CONECT CCE 3 OAL NBY CCM CONECT CCG 3 NAD NBQ NBS CONECT CCI 3 NAF NBQ CCS CONECT CCK 3 CAX CBM NBU CONECT CCL 3 CAO CAP CCD CONECT CCM 3 CAQ CAR CCE CONECT CCN 3 N10 CAS CAT CONECT CCO 3 CAU CAV NCW CONECT CCQ 3 NBO NBS CCS CONECT CCS 3 NBU CCI CCQ CONECT CCU 4 CBK NBY CCC HCU CONECT NCW 3 CAB CBM CCO CONECT OE1 1 CD CONECT NE2 3 CD CBF HNE2 CONECT OXT 1 C CONECT HN 1 N CONECT HO 1 O CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HNAF 1 NAF CONECT HNAB 1 NAF CONECT HOAJ 1 OAJ CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HNBY 1 NBY CONECT HCU 1 CCU CONECT HNE2 1 NE2 CONECT H61 1 CBG CONECT H62 1 NBW END HET 2MX 137 HETNAM 2MX (2S,2'S)-5,5'-(nonane-1,9-diyldiimino)bis(2-{[(4-{[(2,4 HETNAM 2 2MX -diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbo HETNAM 3 2MX nyl]amino}-5-oxopentanoic acid) (non-preferred name) FORMUL 2MX C49 H62 N18 O8 RESIDUE 2MY 19 CONECT C8 4 C6 H8 H8A H8B CONECT C6 3 C8 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C7 C1 CONECT C7 4 C2 H7 H7A H7B CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 HO1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HO1 1 O1 END HET 2MY 19 HETNAM 2MY 2,6-dimethylphenol FORMUL 2MY C8 H10 O1 RESIDUE 2MZ 12 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 4 C2 H61 H62 H63 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 2MZ 12 HETNAM 2MZ 2-METHYLIMIDAZOLE FORMUL 2MZ C4 H6 N2 RESIDUE 2N0 38 CONECT O 1 C16 CONECT C16 3 O C4 C15 CONECT C4 3 C16 C3 C5 CONECT C3 3 C4 C2 H1 CONECT C15 4 C16 C14 H2 H3 CONECT C14 4 C15 C13 H4 H5 CONECT C13 4 C14 C5 H6 H7 CONECT C5 3 C4 C13 N CONECT N 3 C5 C2 C6 CONECT C2 3 C3 N C1 CONECT C1 4 C2 C H8 H9 CONECT C 4 C1 H10 H11 H12 CONECT C6 4 N C7 H13 H14 CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H15 CONECT C11 3 C12 C10 H16 CONECT C10 3 C11 C9 H17 CONECT C9 3 C10 C8 H18 CONECT C8 3 C7 C9 H19 CONECT H1 1 C3 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C CONECT H11 1 C CONECT H12 1 C CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 C12 CONECT H16 1 C11 CONECT H17 1 C10 CONECT H18 1 C9 CONECT H19 1 C8 END HET 2N0 38 HETNAM 2N0 1-benzyl-2-ethyl-1,5,6,7-tetrahydro-4H-indol-4-one FORMUL 2N0 C17 H19 N1 O1 RESIDUE 2N2 62 CONECT C11 3 C12 C08 H1 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 C14 O31 CONECT C14 3 C13 C09 H3 CONECT C15 3 C16 C20 C07 CONECT C16 3 C15 C17 H5 CONECT C17 3 C16 C18 H6 CONECT C18 3 C17 C19 N24 CONECT C19 3 C18 C20 H7 CONECT C20 3 C15 C19 C21 CONECT C21 3 C20 O22 O23 CONECT C01 3 C02 C06 H8 CONECT C02 3 C01 C03 H9 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 C05 O10 CONECT C05 3 C04 C06 H10 CONECT C06 3 C01 C05 O32 CONECT C07 4 C15 C03 C08 H4 CONECT C08 3 C11 C07 C09 CONECT C09 3 C14 C08 O10 CONECT O10 2 C04 C09 CONECT O22 2 C21 H11 CONECT O23 1 C21 CONECT N24 3 C18 C25 H12 CONECT C25 3 N24 N26 S34 CONECT N26 3 C25 C27 H13 CONECT C27 4 N26 C28 H14 H15 CONECT C28 4 C27 C29 H16 H17 CONECT C29 4 C28 C30 H18 H19 CONECT C30 4 C29 C33 H20 H21 CONECT O31 2 C13 H26 CONECT O32 2 C06 H22 CONECT C33 4 C30 C35 H23 H24 CONECT S34 1 C25 CONECT C35 3 C33 O36 H25 CONECT O36 1 C35 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C14 CONECT H5 1 C16 CONECT H6 1 C17 CONECT H7 1 C19 CONECT H8 1 C01 CONECT H9 1 C02 CONECT H10 1 C05 CONECT H11 1 O22 CONECT H12 1 N24 CONECT H13 1 N26 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 O32 CONECT H23 1 C33 CONECT H24 1 C33 CONECT H25 1 C35 CONECT H4 1 C07 CONECT H26 1 O31 END HET 2N2 62 HETNAM 2N2 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carba HETNAM 2 2N2 mothioyl]amino}benzoic acid FORMUL 2N2 C27 H26 N2 O6 S1 RESIDUE 2N5 50 CONECT C1 3 C2 C4 O13 CONECT C2 3 C1 C3 N14 CONECT C3 3 C2 C6 H30 CONECT C4 3 C1 C5 H31 CONECT C5 3 C4 C6 C9 CONECT C6 3 C3 C5 O7 CONECT O7 2 C6 C8 CONECT C8 3 O7 C9 C12 CONECT C9 3 C5 C8 C10 CONECT C10 3 C9 N11 O24 CONECT N11 3 C10 C25 H32 CONECT C12 3 C8 C18 C22 CONECT O13 2 C1 C15 CONECT N14 3 C2 S26 H33 CONECT C15 4 O13 C16 C17 H34 CONECT C16 4 C15 H35 H36 H37 CONECT C17 4 C15 H38 H39 H40 CONECT C18 3 C12 C19 H41 CONECT C19 3 C18 C20 H42 CONECT C20 3 C19 C21 F23 CONECT C21 3 C20 C22 H43 CONECT C22 3 C12 C21 H44 CONECT F23 1 C20 CONECT O24 1 C10 CONECT C25 4 N11 H45 H46 H47 CONECT S26 4 N14 C27 O28 O29 CONECT C27 4 S26 H48 H49 H50 CONECT O28 1 S26 CONECT O29 1 S26 CONECT H30 1 C3 CONECT H31 1 C4 CONECT H32 1 N11 CONECT H33 1 N14 CONECT H34 1 C15 CONECT H35 1 C16 CONECT H36 1 C16 CONECT H37 1 C16 CONECT H38 1 C17 CONECT H39 1 C17 CONECT H40 1 C17 CONECT H41 1 C18 CONECT H42 1 C19 CONECT H43 1 C21 CONECT H44 1 C22 CONECT H45 1 C25 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C27 CONECT H49 1 C27 CONECT H50 1 C27 END HET 2N5 50 HETNAM 2N5 2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5 HETNAM 2 2N5 -(propan-2-yloxy)-1-benzofuran-3-carboxamide FORMUL 2N5 C20 H21 F1 N2 O5 S1 RESIDUE 2N6 35 CONECT C19 4 C17 H1 H2 H3 CONECT C17 3 C19 C16 C5 CONECT C16 3 C17 C15 H4 CONECT C15 3 C16 C18 C14 CONECT C18 4 C15 H5 H6 H7 CONECT C14 3 C15 C13 H8 CONECT C13 3 C14 C5 H9 CONECT C5 3 C17 C13 C4 CONECT C4 3 C5 C8 N1 CONECT C8 3 C4 C9 C12 CONECT N1 2 C4 C2 CONECT C2 3 N1 S6 N3 CONECT S6 2 C2 C7 CONECT C7 4 S6 H10 H11 H12 CONECT N3 2 C2 C9 CONECT C9 3 C8 N3 N10 CONECT N10 3 C9 C11 H13 CONECT C11 3 N10 C12 H14 CONECT C12 3 C8 C11 C20 CONECT C20 2 C12 N21 CONECT N21 1 C20 CONECT H1 1 C19 CONECT H2 1 C19 CONECT H3 1 C19 CONECT H4 1 C16 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C14 CONECT H9 1 C13 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 N10 CONECT H14 1 C11 END HET 2N6 35 HETNAM 2N6 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2, HETNAM 2 2N6 3-d]pyrimidine-5-carbonitrile FORMUL 2N6 C16 H14 N4 S1 RESIDUE 2N7 92 CONECT C1 3 C2 C4 C40 CONECT C2 3 C1 C3 H49 CONECT C3 3 C2 C6 H50 CONECT C4 3 C1 C5 H51 CONECT C5 3 C4 C6 N9 CONECT C6 3 C3 C5 C7 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 N9 C18 CONECT N9 3 C5 C8 C10 CONECT C10 4 N9 C25 H52 H53 CONECT C11 4 C7 C12 C16 H54 CONECT C12 4 C11 C13 H55 H56 CONECT C13 4 C12 C14 H57 H58 CONECT C14 4 C13 C15 H59 H60 CONECT C15 4 C14 C16 H61 H62 CONECT C16 4 C11 C15 H63 H64 CONECT C17 3 C18 C22 C26 CONECT C18 3 C8 C17 C19 CONECT C19 3 C18 C20 H65 CONECT C20 3 C19 C21 H66 CONECT C21 3 C20 C22 O23 CONECT C22 3 C17 C21 H67 CONECT O23 2 C21 C24 CONECT C24 4 O23 H68 H69 H70 CONECT C25 4 C10 C26 C27 C28 CONECT C26 4 C17 C25 C27 H29 CONECT C27 4 C25 C26 H71 H72 CONECT C28 3 C25 N30 O31 CONECT N30 3 C28 C32 C36 CONECT O31 1 C28 CONECT C32 4 N30 C33 C37 H73 CONECT C33 4 C32 N34 H74 H75 CONECT N34 3 C33 C35 C39 CONECT C35 4 N34 C36 H76 H77 CONECT C36 4 N30 C35 C38 H78 CONECT C37 4 C32 C38 H79 H80 CONECT C38 4 C36 C37 H81 H82 CONECT C39 4 N34 H83 H84 H85 CONECT C40 3 C1 O41 N42 CONECT O41 1 C40 CONECT N42 3 C40 S43 H86 CONECT S43 4 N42 N44 O45 O46 CONECT N44 3 S43 C47 C48 CONECT O45 1 S43 CONECT O46 1 S43 CONECT C47 4 N44 H87 H88 H89 CONECT C48 4 N44 H90 H91 H92 CONECT H49 1 C2 CONECT H50 1 C3 CONECT H51 1 C4 CONECT H52 1 C10 CONECT H53 1 C10 CONECT H54 1 C11 CONECT H55 1 C12 CONECT H56 1 C12 CONECT H57 1 C13 CONECT H58 1 C13 CONECT H59 1 C14 CONECT H60 1 C14 CONECT H61 1 C15 CONECT H62 1 C15 CONECT H63 1 C16 CONECT H64 1 C16 CONECT H65 1 C19 CONECT H66 1 C20 CONECT H67 1 C22 CONECT H68 1 C24 CONECT H69 1 C24 CONECT H70 1 C24 CONECT H29 1 C26 CONECT H71 1 C27 CONECT H72 1 C27 CONECT H73 1 C32 CONECT H74 1 C33 CONECT H75 1 C33 CONECT H76 1 C35 CONECT H77 1 C35 CONECT H78 1 C36 CONECT H79 1 C37 CONECT H80 1 C37 CONECT H81 1 C38 CONECT H82 1 C38 CONECT H83 1 C39 CONECT H84 1 C39 CONECT H85 1 C39 CONECT H86 1 N42 CONECT H87 1 C47 CONECT H88 1 C47 CONECT H89 1 C47 CONECT H90 1 C48 CONECT H91 1 C48 CONECT H92 1 C48 END HET 2N7 92 HETNAM 2N7 (1aR,12bS)-8-cyclohexyl-N-(dimethylsulfamoyl)-11-methox HETNAM 2 2N7 y-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl HETNAM 3 2N7 ]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1 HETNAM 4 2N7 -a][2]benzazepine-5-carboxamide FORMUL 2N7 C36 H45 N5 O5 S1 RESIDUE 2N8 48 CONECT O29 1 S27 CONECT S27 4 O29 O30 C28 C23 CONECT O30 1 S27 CONECT C28 4 S27 H1 H2 H3 CONECT C23 3 S27 C22 C24 CONECT C22 3 C23 C21 H4 CONECT C21 3 C22 C10 H5 CONECT C24 3 C23 CL26 C25 CONECT CL26 1 C24 CONECT C25 3 C24 C10 H6 CONECT C10 3 C21 C25 C9 CONECT C9 4 C10 C8 C11 H7 CONECT C8 4 C9 C3 H8 H9 CONECT C3 4 C8 C4 C2 H10 CONECT C4 4 C3 C5 H11 H12 CONECT C5 4 C4 C1 H13 H14 CONECT C1 3 C5 O6 C2 CONECT O6 1 C1 CONECT C2 4 C3 C1 H15 H16 CONECT C11 3 C9 O13 N14 CONECT O13 1 C11 CONECT N14 3 C11 C15 H17 CONECT C15 3 N14 N16 C20 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H18 CONECT C18 3 C17 N19 H19 CONECT N19 2 C18 C20 CONECT C20 3 C15 N19 H20 CONECT H1 1 C28 CONECT H2 1 C28 CONECT H3 1 C28 CONECT H4 1 C22 CONECT H5 1 C21 CONECT H6 1 C25 CONECT H7 1 C9 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C3 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C2 CONECT H16 1 C2 CONECT H17 1 N14 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C20 END HET 2N8 48 HETNAM 2N8 (2R)-2-[3-chloro-4-(methylsulfonyl)phenyl]-3-[(1R)-3-ox HETNAM 2 2N8 ocyclopentyl]-N-(pyrazin-2-yl)propanamide FORMUL 2N8 C19 H20 Cl1 N3 O4 S1 RESIDUE 2N9 28 CONECT CAA 4 CAI H1 H2 H3 CONECT CAD 3 CAE CAF H4 CONECT CAE 3 CAD CAG H5 CONECT CAF 3 CAD CAO H6 CONECT CAG 3 CAE CAP H7 CONECT CAH 3 CAN NAJ H8 CONECT CAI 4 CAA OAK H9 H10 CONECT CAL 3 CAN OAC OAK CONECT CAM 3 CAN CAP NAB CONECT CAN 3 CAH CAL CAM CONECT CAO 3 CAF CAP NAJ CONECT CAP 3 CAG CAM CAO CONECT NAB 3 CAM H11 H12 CONECT NAJ 2 CAH CAO CONECT OAC 1 CAL CONECT OAK 2 CAI CAL CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAD CONECT H5 1 CAE CONECT H6 1 CAF CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 NAB CONECT H12 1 NAB END HET 2N9 28 HETNAM 2N9 ethyl 4-aminoquinoline-3-carboxylate FORMUL 2N9 C12 H12 N2 O2 RESIDUE 2NA 22 CONECT C1 3 C2 C6 C30 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C31 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C30 H9 CONECT C30 3 C1 C9 H30 CONECT C31 4 C3 O31 H31 H31A CONECT O31 2 C31 HO31 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO31 1 O31 END HET 2NA 22 HETSYN 2NA Naphthalenemethanol HETNAM 2NA naphthalen-2-ylmethanol FORMUL 2NA C11 H10 O1 RESIDUE 2NB 21 CONECT OAB 1 NAN CONECT NAN 3 OAB OAC CAK CONECT OAC 1 NAN CONECT CAK 3 NAN CAH CAJ CONECT CAH 3 CAK NAI H1 CONECT NAI 2 CAH CAL CONECT CAL 3 NAI CAF CAM CONECT CAF 3 CAL CAD H2 CONECT CAD 3 CAF CAE H3 CONECT CAE 3 CAD CAG H4 CONECT CAG 3 CAE CAM H5 CONECT CAM 3 CAL CAG CAJ CONECT CAJ 3 CAK CAM NAA CONECT NAA 3 CAJ H6 H7 CONECT H1 1 CAH CONECT H2 1 CAF CONECT H3 1 CAD CONECT H4 1 CAE CONECT H5 1 CAG CONECT H6 1 NAA CONECT H7 1 NAA END HET 2NB 21 HETNAM 2NB 3-nitroquinolin-4-amine FORMUL 2NB C9 H7 N3 O2 RESIDUE 2NC 122 CONECT C 3 O CH3 N CONECT O 1 C CONECT CH3 4 C H1 H2 H3 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N1 CONECT O1 1 C1 CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C1 CA1 H4 CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 CG21 HB1 CONECT CG1 4 CB1 CD1 HG12 HG13 CONECT CG21 4 CB1 HG24 HG25 HG26 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT N2 3 C2 CA2 H5 CONECT CA2 4 N2 C3 CB2 HA2 CONECT C3 4 CA2 N3 HC31 HC32 CONECT CB2 4 CA2 CG HB2 HB3 CONECT CG 4 CB2 CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT N3 3 C3 CA3 H6 CONECT CA3 4 N3 C4 CB3 HA3 CONECT C4 3 CA3 O3 N4 CONECT O3 1 C4 CONECT CB3 4 CA3 CG3 HB21 HB31 CONECT CG3 4 CB3 CD2 HG27 HG31 CONECT CD2 4 CG3 CE1 HD21 HD31 CONECT CE1 4 CD2 HE11 HE21 HE31 CONECT N4 3 C4 CA4 H7 CONECT CA4 4 N4 C5 CB4 HA4 CONECT C5 3 CA4 O4 N5 CONECT O4 1 C5 CONECT CB4 4 CA4 CG4 HB22 HB32 CONECT CG4 4 CB4 CD3 HG28 HG32 CONECT CD3 3 CG4 OE1 NE2 CONECT OE1 1 CD3 CONECT NE2 3 CD3 HE22 HE23 CONECT N5 3 C5 CA5 H8 CONECT CA5 4 N5 C6 CB5 HA5 CONECT C6 3 CA5 O5 N6 CONECT O5 1 C6 CONECT CB5 4 CA5 CG5 HB23 HB33 CONECT CG5 4 CB5 CD4 HG29 HG33 CONECT CD4 4 CG5 NE HD22 HD32 CONECT NE 3 CD4 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT N6 3 C6 HN1 HN2 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H4 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT H5 1 N2 CONECT HA2 1 CA2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HB2 1 CB2 CONECT HB3 1 CB2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H6 1 N3 CONECT HA3 1 CA3 CONECT HB21 1 CB3 CONECT HB31 1 CB3 CONECT HG27 1 CG3 CONECT HG31 1 CG3 CONECT HD21 1 CD2 CONECT HD31 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE1 CONECT HE31 1 CE1 CONECT H7 1 N4 CONECT HA4 1 CA4 CONECT HB22 1 CB4 CONECT HB32 1 CB4 CONECT HG28 1 CG4 CONECT HG32 1 CG4 CONECT HE22 1 NE2 CONECT HE23 1 NE2 CONECT H8 1 N5 CONECT HA5 1 CA5 CONECT HB23 1 CB5 CONECT HB33 1 CB5 CONECT HG29 1 CG5 CONECT HG33 1 CG5 CONECT HD22 1 CD4 CONECT HD32 1 CD4 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HN1 1 N6 CONECT HN2 1 N6 END HET 2NC 122 HETSYN 2NC p2/NC HETNAM 2NC N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl HETNAM 2 2NC }-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L HETNAM 3 2NC -ornithinamide FORMUL 2NC C35 H68 N11 O8 1+ RESIDUE 2ND 30 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET 2ND 30 HETNAM 2ND 2'-DEOXYINOSINE FORMUL 2ND C10 H12 N4 O4 RESIDUE 2NE 97 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 C04 C36 CONECT C03 4 C02 H4 H5 H6 CONECT C04 4 C02 O05 H7 H8 CONECT O05 2 C04 P06 CONECT P06 4 O05 O07 O08 O09 CONECT O07 2 P06 H9 CONECT O08 1 P06 CONECT O09 2 P06 P10 CONECT P10 4 O09 O11 O12 O13 CONECT O11 2 P10 H10 CONECT O12 1 P10 CONECT O13 2 P10 C14 CONECT C14 4 O13 C15 H11 H12 CONECT C15 4 C14 O16 C20 H13 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 N26 H14 CONECT C18 4 C17 O19 C20 H15 CONECT O19 2 C18 H16 CONECT C20 4 C15 C18 O21 H17 CONECT O21 2 C20 P22 CONECT P22 4 O21 O23 O24 O25 CONECT O23 1 P22 CONECT O24 2 P22 H18 CONECT O25 2 P22 H19 CONECT N26 3 C17 C27 C35 CONECT C27 3 N26 N28 H20 CONECT N28 2 C27 C29 CONECT C29 3 N28 C30 C35 CONECT C30 3 C29 N31 N32 CONECT N31 3 C30 H21 H22 CONECT N32 2 C30 C33 CONECT C33 3 N32 N34 H23 CONECT N34 2 C33 C35 CONECT C35 3 N26 C29 N34 CONECT C36 4 C02 O37 C38 H24 CONECT O37 2 C36 H25 CONECT C38 3 C36 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 H26 CONECT C41 4 N40 C42 H27 H28 CONECT C42 4 C41 C43 H29 H30 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 C46 H31 CONECT C46 4 N45 C47 H32 H33 CONECT C47 4 C46 S48 H34 H35 CONECT S48 2 C47 C49 CONECT C49 3 S48 O50 C51 CONECT O50 1 C49 CONECT C51 3 C49 C52 C57 CONECT C52 3 C51 O53 C54 CONECT O53 2 C52 H36 CONECT C54 3 C52 C55 H37 CONECT C55 3 C54 C56 H38 CONECT C56 3 C55 C57 H39 CONECT C57 3 C51 C56 H40 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C04 CONECT H8 1 C04 CONECT H9 1 O07 CONECT H10 1 O11 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 O19 CONECT H17 1 C20 CONECT H18 1 O24 CONECT H19 1 O25 CONECT H20 1 C27 CONECT H21 1 N31 CONECT H22 1 N31 CONECT H23 1 C33 CONECT H24 1 C36 CONECT H25 1 O37 CONECT H26 1 N40 CONECT H27 1 C41 CONECT H28 1 C41 CONECT H29 1 C42 CONECT H30 1 C42 CONECT H31 1 N45 CONECT H32 1 C46 CONECT H33 1 C46 CONECT H34 1 C47 CONECT H35 1 C47 CONECT H36 1 O53 CONECT H37 1 C54 CONECT H38 1 C55 CONECT H39 1 C56 CONECT H40 1 C57 END HET 2NE 97 HETNAM 2NE Salicylyl CoA FORMUL 2NE C28 H40 N7 O18 P3 S1 RESIDUE 2NF 70 CONECT O7N 1 C7N CONECT C7N 3 O7N N7N C3N CONECT N7N 3 C7N HN7N HN7A CONECT C3N 3 C7N C4N C2N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 C5N N1N H6N CONECT C2N 3 C3N N1N H2N CONECT N1N 3 C6N C2N C1D CONECT C1D 4 N1N C2D O4D H1D CONECT C2D 4 C1D F2D C3D H2D CONECT F2D 1 C2D CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT O4D 2 C1D C4D CONECT C4D 4 C3D O4D C5D H4D CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 C5D PN CONECT PN 4 O5D O1N O2N O3 CONECT O1N 1 PN CONECT O2N 1 PN CONECT O3 2 PN PA CONECT PA 4 O3 O1A O2A O5B CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B H5BA CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C3B 4 C4B C2B O3B H3B CONECT O3B 2 C3B HO3B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN6A HN6B CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C6A C2A CONECT HN7N 1 N7N CONECT HN7A 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H2N 1 C2N CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HO2A 1 O2A CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H4B 1 C4B CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H8A 1 C8A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H2A 1 C2A END HET 2NF 70 HETSYN 2NF nicotinamide 2'-deoxy-2'-fluororibofuranosyl adenine di HETSYN 2 2NF nucleotide HETNAM 2NF [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxol HETNAM 2 2NF an-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3- HETNAM 3 2NF carbamoylpyridin-1-ium-1yl)- 3-fluoro-,4- hydroxyoxolan HETNAM 4 2NF -2-yl]methyl phosphate FORMUL 2NF C21 H26 F1 N7 O13 P2 RESIDUE 2NG 59 CONECT OAI 2 SBN H18 CONECT SBN 4 OAI OAF OAG CBI CONECT OAF 1 SBN CONECT OAG 1 SBN CONECT CBI 3 SBN CBK CAR CONECT CBK 3 CBI CBJ CBF CONECT CAR 3 CBI CAM H1 CONECT CAM 3 CAR CAU H2 CONECT CAU 3 CAM CBJ H3 CONECT CBJ 3 CBK CAU CBH CONECT CBH 3 CBJ SBM CAT CONECT SBM 4 CBH OAH OAE OAD CONECT OAH 1 SBM CONECT OAE 2 SBM H19 CONECT OAD 1 SBM CONECT CAT 3 CBH CAS H4 CONECT CAS 3 CAT CBF H5 CONECT CBF 3 CBK CAS NAY CONECT NAY 3 CBF CBA H6 CONECT CBA 3 NAY OAC CBD CONECT OAC 1 CBA CONECT CBD 3 CBA CAV CAQ CONECT CAV 3 CBD CBE H7 CONECT CAQ 3 CBD CAO H8 CONECT CAO 3 CAQ CBB H9 CONECT CBB 3 CAO CAA CBE CONECT CAA 4 CBB H10 H11 H12 CONECT CBE 3 CAV CBB NAX CONECT NAX 3 CBE CAZ H13 CONECT CAZ 3 NAX OAB CBC CONECT OAB 1 CAZ CONECT CBC 3 CAZ CAW CAN CONECT CAW 3 CBC CBG H14 CONECT CAN 3 CBC CAL H15 CONECT CAL 3 CAN CAP H16 CONECT CAP 3 CAL CBG H17 CONECT CBG 3 CAW CAP NBL CONECT NBL 3 CBG OAK OAJ CONECT OAK 1 NBL CONECT OAJ 1 NBL CONECT H1 1 CAR CONECT H2 1 CAM CONECT H3 1 CAU CONECT H4 1 CAT CONECT H5 1 CAS CONECT H6 1 NAY CONECT H7 1 CAV CONECT H8 1 CAQ CONECT H9 1 CAO CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 NAX CONECT H14 1 CAW CONECT H15 1 CAN CONECT H16 1 CAL CONECT H17 1 CAP CONECT H18 1 OAI CONECT H19 1 OAE END HET 2NG 59 HETNAM 2NG 4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)nap HETNAM 2 2NG hthalene-1,5-disulfonic acid FORMUL 2NG C25 H19 N3 O10 S2 RESIDUE 2NH 110 CONECT CD1 4 CG4 HD11 HD12 HD13 CONECT CG4 4 CD1 CB4 HG41 HG42 CONECT CB4 4 CG4 CG3 CA4 HB4 CONECT CG3 4 CB4 HG31 HG32 HG33 CONECT CA4 4 CB4 N3 C22 HA4 CONECT N3 3 CA4 C19 HN3 CONECT C19 3 N3 O20 CA3 CONECT O20 1 C19 CONECT CA3 4 C19 N2 CB3 HA3 CONECT N2 3 CA3 C17 HN2 CONECT C17 3 N2 O18 CA2 CONECT O18 1 C17 CONECT CA2 4 C17 CB2 N HA2 CONECT CB2 4 CA2 SG HB21 HB22 CONECT SG 2 CB2 C CONECT C 4 SG C2 H1 H2A CONECT C2 3 C C1 H2 CONECT C1 3 C2 C4 C3 CONECT C4 4 C1 H41 H42 H43 CONECT C3 4 C1 C5 H31 H32 CONECT C5 4 C3 C7 H51 H52 CONECT C7 3 C5 C6 H7 CONECT C6 3 C7 C8 C9 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT N 3 CA2 C15 HN CONECT C15 3 N CA O16 CONECT CA 4 C15 HA1 HA2A HA3A CONECT O16 1 C15 CONECT CB3 4 CA3 CG1 CG2 HB3 CONECT CG1 4 CB3 HG11 HG12 HG13 CONECT CG2 4 CB3 HG21 HG22 HG23 CONECT C22 3 CA4 O23 N4 CONECT O23 1 C22 CONECT N4 3 C22 CA5 HN4 CONECT CA5 4 N4 CB5 C24 HA5 CONECT CB5 4 CA5 CG HB51 HB52 CONECT CG 4 CB5 SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C24 3 CA5 OT1 OT2 CONECT OT1 1 C24 CONECT OT2 2 C24 HT2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HG41 1 CG4 CONECT HG42 1 CG4 CONECT HB4 1 CB4 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HA4 1 CA4 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H1 1 C CONECT H2A 1 C CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2A 1 CA CONECT HA3A 1 CA CONECT HB3 1 CB3 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN4 1 N4 CONECT HA5 1 CA5 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HT2 1 OT2 END HET 2NH 110 HETNAM 2NH N-ACETYL-S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIEN HETNAM 2 2NH YL]-L-CYSTEINYL-D-VALYL-L-ISOLEUCYL-L-METHIONINE FORMUL 2NH C36 H62 N4 O6 S2 RESIDUE 2NI 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 2 C10 N1 CONECT N1 1 C13 CONECT O1 2 C3 C14 CONECT C14 4 O1 C15 H141 H142 CONECT C15 4 C14 N2 H151 H152 CONECT N2 3 C15 C16 C17 CONECT C16 4 N2 H161 H162 H163 CONECT C17 3 N2 O2 N3 CONECT O2 1 C17 CONECT N3 3 C17 O3 HN3 CONECT O3 2 N3 HO3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN3 1 N3 CONECT HO3 1 O3 END HET 2NI 40 HETNAM 2NI N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROX HETNAM 2 2NI Y-N-METHYLUREA FORMUL 2NI C17 H17 N3 O3 RESIDUE 2NJ 35 CONECT O 1 C9 CONECT C9 3 O N C8 CONECT N 3 C9 C C1 CONECT C 4 N H1 H2 H3 CONECT C8 4 C9 C7 H4 H5 CONECT C7 4 C8 C10 N1 H6 CONECT C10 3 C7 C15 C11 CONECT C15 3 C10 C14 H7 CONECT C14 3 C15 C13 H8 CONECT C13 3 C14 C12 H9 CONECT C12 3 C13 C11 H10 CONECT C11 3 C10 C12 H11 CONECT N1 3 C7 C6 H12 CONECT C6 3 N1 C1 C5 CONECT C1 3 N C6 C2 CONECT C5 3 C6 C4 H13 CONECT C4 3 C5 C3 H14 CONECT C3 3 C4 C2 H15 CONECT C2 3 C1 C3 H16 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C7 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C13 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 N1 CONECT H13 1 C5 CONECT H14 1 C4 CONECT H15 1 C3 CONECT H16 1 C2 END HET 2NJ 35 HETNAM 2NJ (4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzod HETNAM 2 2NJ iazepin-2-one FORMUL 2NJ C16 H16 N2 O1 RESIDUE 2NK 49 CONECT C1 3 N1 C5 H1 CONECT N1 2 C1 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C1 C4 C6 CONECT C6 3 C5 C8 C12 CONECT C7 3 C4 C13 C17 CONECT C8 3 C6 C9 H4 CONECT C9 3 C8 C10 F1 CONECT C10 3 C9 C11 O1 CONECT C11 3 C10 C12 F2 CONECT C12 3 C6 C11 H5 CONECT F1 1 C9 CONECT C13 3 C7 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C14 C16 N2 CONECT C16 3 C15 C17 H8 CONECT C17 3 C7 C16 H9 CONECT O1 2 C10 H10 CONECT F2 1 C11 CONECT N2 3 C15 C18 C21 CONECT C18 4 N2 C19 H11 H12 CONECT C19 4 C18 N3 H13 H14 CONECT N3 3 C19 C20 C22 CONECT C20 4 N3 C21 H16 H17 CONECT C21 4 N2 C20 H18 H19 CONECT C22 4 N3 H20 H21 H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C8 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 O1 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C22 END HET 2NK 49 HETNAM 2NK 2,6-difluoro-4-{4-[4-(4-methylpiperazin-1-yl)phenyl]pyr HETNAM 2 2NK idin-3-yl}phenol FORMUL 2NK C22 H21 F2 N3 O1 RESIDUE 2NL 34 CONECT C1 3 C2 O N CONECT C2 4 C1 O1 H1 H2 CONECT C3 3 C8 C4 O1 CONECT C7 3 C8 N1 C6 CONECT C8 3 C3 C7 H3 CONECT C9 3 C10 N2 N1 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 CL CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 N2 H6 CONECT CL 1 C11 CONECT N2 2 C9 C13 CONECT N1 3 C7 C9 H7 CONECT C6 3 C7 C5 H8 CONECT C5 3 C6 C4 H9 CONECT C4 3 C3 C5 H10 CONECT O1 2 C2 C3 CONECT O 1 C1 CONECT N 3 C1 C H11 CONECT C 4 N H12 H13 H14 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 N1 CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 C4 CONECT H11 1 N CONECT H12 1 C CONECT H13 1 C CONECT H14 1 C END HET 2NL 34 HETNAM 2NL 2-{3-[(4-chloropyridin-2-yl)amino]phenoxy}-N-methylacet HETNAM 2 2NL amide FORMUL 2NL C14 H14 Cl1 N3 O2 RESIDUE 2NM 26 CONECT C1 3 C2 C6 O CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C7 3 C8 N1 C5 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 N CONECT C10 4 C9 F2 F F1 CONECT F2 1 C10 CONECT F 1 C10 CONECT F1 1 C10 CONECT N 3 C9 N1 H4 CONECT N1 2 C7 N CONECT C5 3 C7 C4 C6 CONECT C4 3 C3 C5 H5 CONECT C6 3 C1 C5 H6 CONECT O 2 C1 C CONECT C 4 O H7 H8 H9 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C8 CONECT H4 1 N CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C CONECT H8 1 C CONECT H9 1 C END HET 2NM 26 HETNAM 2NM 3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole FORMUL 2NM C11 H9 F3 N2 O1 RESIDUE 2NO 3 CONECT N 2 O1 O2 CONECT O1 1 N CONECT O2 1 N END HET 2NO 3 HETNAM 2NO NITROGEN DIOXIDE FORMUL 2NO N1 O2 RESIDUE 2NP 26 CONECT C1 3 O11 O12 C2 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT C2 4 C1 N2 C3 H21 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C8 C7 CONECT C8 3 C6 H81 H82 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 H72 CONECT H12 1 O12 CONECT H21 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H72 1 O72 END HET 2NP 26 HETNAM 2NP L-2-AMINO-6-METHYLENE-PIMELIC ACID FORMUL 2NP C8 H13 N1 O4 RESIDUE 2NQ 54 CONECT N1 2 C21 C22 CONECT N2 2 C8 C17 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C22 N4 CONECT C3 3 C4 S1 C24 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C23 H3 CONECT C6 3 C23 C24 H4 CONECT C7 3 C18 C19 H5 CONECT C8 3 N2 C15 C18 CONECT C9 3 C15 C19 H6 CONECT C10 3 N3 C15 C16 CONECT C11 4 C12 N3 H7 H8 CONECT C12 4 C11 O1 H9 H10 CONECT C13 4 C14 N3 H11 H12 CONECT O1 2 C12 C14 CONECT C14 4 C13 O1 H13 H14 CONECT N3 3 C10 C11 C13 CONECT C15 3 C8 C9 C10 CONECT C16 3 C10 C17 H15 CONECT C17 3 N2 C16 H16 CONECT C18 3 C7 C8 H17 CONECT C19 3 C7 C9 C20 CONECT C20 3 C1 C19 C21 CONECT C21 3 N1 C20 H18 CONECT C22 3 N1 C2 CL1 CONECT CL1 1 C22 CONECT N4 3 C2 S1 H19 CONECT S1 4 C3 N4 O2 O3 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C23 3 C5 C6 F1 CONECT F1 1 C23 CONECT C24 3 C3 C6 H20 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C21 CONECT H19 1 N4 CONECT H20 1 C24 END HET 2NQ 54 HETNAM 2NQ N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin- HETNAM 2 2NQ 3-yl}-4-fluorobenzenesulfonamide FORMUL 2NQ C24 H20 Cl1 F1 N4 O3 S1 RESIDUE 2NR 52 CONECT F 1 C8 CONECT C8 3 F C9 C7 CONECT C9 3 C8 C10 H1 CONECT C10 3 C9 C11 H2 CONECT C11 3 C10 C12 H3 CONECT C12 3 C11 O2 C7 CONECT O2 2 C12 C13 CONECT C13 4 O2 H4 H5 H6 CONECT C7 3 C8 C12 C6 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H7 CONECT C4 3 C5 C3 H8 CONECT C3 3 C4 C2 H9 CONECT C2 3 C3 C1 N1 CONECT C1 3 C6 C2 O1 CONECT N1 2 C2 C14 CONECT C14 3 N1 O1 N2 CONECT O1 2 C1 C14 CONECT N2 3 C14 C15 H10 CONECT C15 3 N2 C20 C16 CONECT C20 3 C15 C19 H11 CONECT C19 3 C20 O3 C18 CONECT O3 2 C19 C21 CONECT C21 4 O3 H12 H13 H14 CONECT C18 3 C19 O4 C17 CONECT O4 2 C18 C22 CONECT C22 4 O4 H15 H16 H17 CONECT C17 3 C18 C16 O5 CONECT C16 3 C15 C17 H18 CONECT O5 2 C17 C23 CONECT C23 4 O5 H19 H20 H21 CONECT H1 1 C9 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C5 CONECT H8 1 C4 CONECT H9 1 C3 CONECT H10 1 N2 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C16 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C23 END HET 2NR 52 HETNAM 2NR 7-(2-fluoro-6-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl) HETNAM 2 2NR -1,3-benzoxazol-2-amine FORMUL 2NR C23 H21 F1 N2 O5 RESIDUE 2NS 51 CONECT C23 4 O4 H1 H2 H3 CONECT O4 2 C23 C17 CONECT C17 3 O4 C16 C18 CONECT C16 3 C17 C15 H4 CONECT C18 3 C17 O3 C19 CONECT O3 2 C18 C22 CONECT C22 4 O3 H5 H6 H7 CONECT C19 3 C18 O2 C20 CONECT O2 2 C19 C21 CONECT C21 4 O2 H8 H9 H10 CONECT C20 3 C19 C15 H11 CONECT C15 3 C16 C20 N4 CONECT N4 3 C15 C14 H12 CONECT C14 3 N4 O1 N3 CONECT O1 2 C14 C1 CONECT N3 2 C14 C2 CONECT C2 3 N3 C3 C1 CONECT C3 3 C2 C4 H13 CONECT C4 3 C3 C5 H14 CONECT C5 3 C4 C6 H15 CONECT C6 3 C5 C1 C7 CONECT C1 3 O1 C2 C6 CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 N1 C11 CONECT N1 3 C12 C13 H16 CONECT C13 3 N1 N2 H17 CONECT N2 2 C13 C11 CONECT C11 3 C12 N2 C10 CONECT C10 3 C11 C9 H19 CONECT C9 3 C10 C8 H20 CONECT C8 3 C7 C9 H21 CONECT H1 1 C23 CONECT H2 1 C23 CONECT H3 1 C23 CONECT H4 1 C16 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C20 CONECT H12 1 N4 CONECT H13 1 C3 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 N1 CONECT H17 1 C13 CONECT H19 1 C10 CONECT H20 1 C9 CONECT H21 1 C8 END HET 2NS 51 HETNAM 2NS 7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3 HETNAM 2 2NS -benzoxazol-2-amine FORMUL 2NS C23 H20 N4 O4 RESIDUE 2NT 50 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' OD' HC'1 HC'2 CONECT OD' 2 CC' NE' CONECT NE' 3 OD' CF' HE' CONECT CF' 4 NE' OG' HF'1 HF'2 CONECT OG' 2 CF' HG' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP1 1 P CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HE' 1 NE' CONECT HF'1 1 CF' CONECT HF'2 1 CF' CONECT HG' 1 OG' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2NT 50 HETNAM 2NT 2'-O-[2-[HYDROXY(METHYLENEAMINO)OXY]ETHYL THYMIDINE-5'- HETNAM 2 2NT MONOPHOSPHATE FORMUL 2NT C13 H22 N3 O11 P1 RESIDUE 2NV 48 CONECT C18 4 C17 H1 H2 H3 CONECT C17 4 C18 O16 H4 H5 CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 H6 H7 CONECT C14 4 C15 O13 H8 H9 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H10 H11 CONECT C11 4 C12 O10 H12 H13 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 H14 H15 CONECT C8 4 C9 O7 H16 H17 CONECT O7 2 C8 C6 CONECT C6 4 O7 C5 H18 H19 CONECT C5 4 C6 O4 H20 H21 CONECT O4 2 C5 C3 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C17 CONECT H5 1 C17 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C5 CONECT H21 1 C5 CONECT C3 4 O4 C2 H22 H23 CONECT C2 4 C3 C2A N1 H24 CONECT C2A 4 C2 H25 H26 H27 CONECT N1 3 C2 H28 H29 CONECT H22 1 C3 CONECT H23 1 C3 CONECT H24 1 C2 CONECT H25 1 C2A CONECT H26 1 C2A CONECT H27 1 C2A CONECT H28 1 N1 CONECT H29 1 N1 END HET 2NV 48 HETSYN 2NV Jeffamine ED-2001 HETNAM 2NV 3,6,9,12,15-pentaoxaoctadecan-17-amine FORMUL 2NV C13 H29 N1 O5 RESIDUE 2NW 19 CONECT BR 1 CAI CONECT CAI 3 BR CAG CAJ CONECT CAG 3 CAI NAH H1 CONECT NAH 2 CAG CAK CONECT CAK 3 NAH CAE CAL CONECT CAE 3 CAK CAC H2 CONECT CAC 3 CAE CAD H3 CONECT CAD 3 CAC CAF H4 CONECT CAF 3 CAD CAL H5 CONECT CAL 3 CAK CAF CAJ CONECT CAJ 3 CAI CAL NAA CONECT NAA 3 CAJ H6 H7 CONECT H1 1 CAG CONECT H2 1 CAE CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAF CONECT H6 1 NAA CONECT H7 1 NAA END HET 2NW 19 HETNAM 2NW 3-bromoquinolin-4-amine FORMUL 2NW C9 H7 Br1 N2 RESIDUE 2NX 27 CONECT CAA 4 OAK H1 H2 H3 CONECT OAK 2 CAA PAO CONECT PAO 4 OAK OAL OAD NAJ CONECT OAL 2 PAO CAB CONECT CAB 4 OAL H4 H5 H6 CONECT OAD 1 PAO CONECT NAJ 3 PAO CAM H7 CONECT CAM 3 NAJ OAC CAN CONECT OAC 1 CAM CONECT CAN 3 CAM CAH CAI CONECT CAH 3 CAN CAF H8 CONECT CAF 3 CAH CAE H9 CONECT CAE 3 CAF CAG H10 CONECT CAG 3 CAE CAI H11 CONECT CAI 3 CAN CAG H12 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 NAJ CONECT H8 1 CAH CONECT H9 1 CAF CONECT H10 1 CAE CONECT H11 1 CAG CONECT H12 1 CAI END HET 2NX 27 HETNAM 2NX dimethyl benzoylphosphoramidate FORMUL 2NX C9 H12 N1 O4 P1 RESIDUE 2NY 32 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 4 CAA NAP H4 H5 CONECT NAP 3 CAH CAI C2 CONECT CAI 4 NAP CAB H6 H7 CONECT CAB 4 CAI H8 H9 H10 CONECT C2 3 NAP N1 N3 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 CAF C5 CONECT CAF 3 C4 CAD H11 CONECT CAD 3 CAF CAE H12 CONECT CAE 3 CAD CAG H13 CONECT CAG 3 CAE C5 H14 CONECT C5 3 C4 CAG C6 CONECT C6 3 N1 C5 NAC CONECT NAC 3 C6 H15 H16 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAF CONECT H12 1 CAD CONECT H13 1 CAE CONECT H14 1 CAG CONECT H15 1 NAC CONECT H16 1 NAC END HET 2NY 32 HETNAM 2NY N~2~,N~2~-diethylquinazoline-2,4-diamine FORMUL 2NY C12 H16 N4 RESIDUE 2NZ 23 CONECT CAA 4 C H1 H2 H3 CONECT C 3 CAA O CA CONECT O 1 C CONECT CA 4 C N H4 H5 CONECT N 3 CA CAL CAG CONECT CAL 3 N CAF CAK CONECT CAF 3 CAL CAD H6 CONECT CAD 3 CAF CAC H7 CONECT CAC 3 CAD CAE H8 CONECT CAE 3 CAC CAK H9 CONECT CAK 3 CAL CAE NAI CONECT NAI 2 CAK CAG CONECT CAG 3 N NAI H10 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CA CONECT H5 1 CA CONECT H6 1 CAF CONECT H7 1 CAD CONECT H8 1 CAC CONECT H9 1 CAE CONECT H10 1 CAG END HET 2NZ 23 HETNAM 2NZ 1-(1H-benzimidazol-1-yl)propan-2-one FORMUL 2NZ C10 H10 N2 O1 RESIDUE 2O0 25 CONECT CAE 3 CAC CAL H1 CONECT CAC 3 CAE CAD H2 CONECT CAD 3 CAC CAF H3 CONECT CAF 3 CAD CAM H4 CONECT CAM 3 CAF CAL NAN CONECT CAL 3 CAE CAM NAJ CONECT NAJ 2 CAL CAG CONECT CAG 3 NAJ NAN H5 CONECT NAN 3 CAM CAG CAI CONECT CAI 4 NAN CAH H6 H7 CONECT CAH 4 CAI CAK H8 H9 CONECT CAK 3 CAH OAB NAA CONECT OAB 1 CAK CONECT NAA 3 CAK H10 H11 CONECT H1 1 CAE CONECT H2 1 CAC CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAG CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAH CONECT H9 1 CAH CONECT H10 1 NAA CONECT H11 1 NAA END HET 2O0 25 HETNAM 2O0 3-(1H-benzimidazol-1-yl)propanamide FORMUL 2O0 C10 H11 N3 O1 RESIDUE 2O1 25 CONECT OAA 1 CAK CONECT CAK 3 OAA CAH CAL CONECT CAH 4 CAK CAG H1 H2 CONECT CAG 4 CAH NAI H3 H4 CONECT NAI 3 CAG CAM H5 CONECT CAM 3 NAI CAL CAO CONECT CAL 3 CAK CAM CAF CONECT CAF 3 CAL NAJ H6 CONECT NAJ 2 CAF CAN CONECT CAN 3 NAJ CAO CAD CONECT CAO 3 CAM CAN CAE CONECT CAE 3 CAO CAC H7 CONECT CAC 3 CAE CAB H8 CONECT CAB 3 CAC CAD H9 CONECT CAD 3 CAN CAB H10 CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CAG CONECT H5 1 NAI CONECT H6 1 CAF CONECT H7 1 CAE CONECT H8 1 CAC CONECT H9 1 CAB CONECT H10 1 CAD END HET 2O1 25 HETNAM 2O1 2,3-dihydrobenzo[h][1,6]naphthyridin-4(1H)-one FORMUL 2O1 C12 H10 N2 O1 RESIDUE 2O3 54 CONECT CAS 4 CAT NAR H1 H2 CONECT CAT 4 CAS CAU H3 H4 CONECT CAU 4 CAT CAV H5 H6 CONECT CAV 3 CAU CBA CAW CONECT CBA 3 CAV CAZ H7 CONECT CAZ 3 CBA CAY H8 CONECT CAY 3 CAZ CAX H9 CONECT CAX 3 CAY CAW H10 CONECT CAW 3 CAV CAX NAR CONECT NAR 3 CAS CAW CAQ CONECT CAQ 4 NAR CAP H11 H12 CONECT CAP 4 CAQ CAO H13 H14 CONECT CAO 4 CAP NAN H15 H16 CONECT NAN 3 CAO CAM H17 CONECT CAM 3 NAN OBB CAL CONECT OBB 1 CAM CONECT CAL 3 CAM CAG CAK CONECT CAG 3 CAL N CAH CONECT N 3 CAG CA H18 CONECT CA 4 N CB C H19 CONECT CB 4 CA H20 H21 H22 CONECT C 3 CA O NAC CONECT O 1 C CONECT NAC 3 C CAH H23 CONECT CAH 3 CAG NAC CAI CONECT CAI 3 CAH CAJ H24 CONECT CAJ 3 CAI CAK H25 CONECT CAK 3 CAL CAJ H26 CONECT H1 1 CAS CONECT H2 1 CAS CONECT H3 1 CAT CONECT H4 1 CAT CONECT H5 1 CAU CONECT H6 1 CAU CONECT H7 1 CBA CONECT H8 1 CAZ CONECT H9 1 CAY CONECT H10 1 CAX CONECT H11 1 CAQ CONECT H12 1 CAQ CONECT H13 1 CAP CONECT H14 1 CAP CONECT H15 1 CAO CONECT H16 1 CAO CONECT H17 1 NAN CONECT H18 1 N CONECT H19 1 CA CONECT H20 1 CB CONECT H21 1 CB CONECT H22 1 CB CONECT H23 1 NAC CONECT H24 1 CAI CONECT H25 1 CAJ CONECT H26 1 CAK END HET 2O3 54 HETNAM 2O3 (3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methy HETNAM 2 2O3 l-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide FORMUL 2O3 C22 H26 N4 O2 RESIDUE 2O4 58 CONECT C4 3 C5 C3 H1 CONECT C14 4 C13 C15 H2 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C11 4 C10 N2 H6 H7 CONECT C7 3 C6 C8 C22 CONECT C8 3 C7 N1 O1 CONECT C9 4 C10 N1 H8 H9 CONECT C10 4 C11 C9 H10 H11 CONECT C12 4 C13 N2 H12 H13 CONECT C13 4 C14 C12 H14 H15 CONECT N1 3 C8 C9 H16 CONECT N2 3 C11 C12 C20 CONECT C3 3 C4 N C22 CONECT N3 3 C22 C1 H17 CONECT O2 1 C2 CONECT C2 3 O2 N C1 CONECT N 3 C3 C2 H18 CONECT C22 3 C7 C3 N3 CONECT C1 4 N3 C2 C H19 CONECT C 4 C1 H20 H21 H22 CONECT O1 1 C8 CONECT C20 3 N2 C19 C15 CONECT C19 3 C20 C18 H23 CONECT C18 3 C19 O C17 CONECT O 2 C18 C21 CONECT C21 4 O H24 H25 H26 CONECT C17 3 C18 C16 H27 CONECT C16 3 C17 C15 H28 CONECT C15 3 C14 C20 C16 CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 N1 CONECT H17 1 N3 CONECT H18 1 N CONECT H19 1 C1 CONECT H20 1 C CONECT H21 1 C CONECT H22 1 C CONECT H23 1 C19 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C17 CONECT H28 1 C16 END HET 2O4 58 HETNAM 2O4 (3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propy HETNAM 2 2O4 l]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carbo HETNAM 3 2O4 xamide FORMUL 2O4 C23 H28 N4 O3 RESIDUE 2O5 44 CONECT O 2 C16 H1 CONECT C16 3 O O1 C15 CONECT O1 1 C16 CONECT C15 4 C16 C12 H2 H3 CONECT C12 3 C15 C11 C13 CONECT C11 3 C12 C10 H4 CONECT C10 3 C11 C9 H5 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C9 H7 CONECT C9 3 C10 C14 N3 CONECT N3 3 C9 C8 H8 CONECT C8 3 N3 N1 N2 CONECT N1 2 C8 C7 CONECT C7 3 N1 C17 N CONECT C17 4 C7 C19 C18 H9 CONECT C19 4 C17 C18 H10 H11 CONECT C18 4 C17 C19 H12 H13 CONECT N 2 C7 C6 CONECT N2 2 C8 C6 CONECT C6 3 N N2 C2 CONECT C2 3 C6 C1 C3 CONECT C1 3 C2 C H14 CONECT C3 3 C2 C4 H15 CONECT C4 3 C3 CL C5 CONECT CL 1 C4 CONECT C5 3 C4 C H16 CONECT C 3 C1 C5 H17 CONECT H1 1 O CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C11 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 N3 CONECT H9 1 C17 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C1 CONECT H15 1 C3 CONECT H16 1 C5 CONECT H17 1 C END HET 2O5 44 HETNAM 2O5 (4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-y HETNAM 2 2O5 l]amino}phenyl)acetic acid FORMUL 2O5 C20 H17 Cl1 N4 O2 RESIDUE 2O6 19 CONECT N1 2 O1 C8 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H1 CONECT O1 2 N1 C4 CONECT N2 3 C8 H2 H3 CONECT C3 3 C2 C4 H4 CONECT C4 3 O1 C3 C5 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H5 CONECT C7 4 C1 F1 F2 F3 CONECT C8 3 N1 N2 C5 CONECT F1 1 C7 CONECT F2 1 C7 CONECT F3 1 C7 CONECT H1 1 C2 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H4 1 C3 CONECT H5 1 C6 END HET 2O6 19 HETNAM 2O6 5-(trifluoromethyl)-1,2-benzoxazol-3-amine FORMUL 2O6 C8 H5 F3 N2 O1 RESIDUE 2O7 43 CONECT C1 4 C9 C14 N2 C29 CONECT C3 4 N2 C6 H31 H32 CONECT C9 4 C1 C6 H91 H92 CONECT C12 3 C13 O28 N2 CONECT C13 3 C12 C14 C17 CONECT C14 3 C1 C13 C15 CONECT C15 2 C14 N16 CONECT C20 3 C21 C18 CL27 CONECT C21 3 C20 C23 H21 CONECT C24 3 C17 C23 H24 CONECT O28 1 C12 CONECT C32 3 C33 C29 C40 CONECT C33 3 C32 C35 H33 CONECT C35 3 C33 C37 H35 CONECT N2 3 C1 C3 C12 CONECT C6 4 C3 C9 H61 H62 CONECT N16 1 C15 CONECT C17 3 C13 C24 C18 CONECT C18 3 C20 C17 H18 CONECT C23 3 C21 C24 CL26 CONECT CL26 1 C23 CONECT CL27 1 C20 CONECT C29 4 C1 C32 H291 H292 CONECT C37 3 C35 C38 C42 CONECT C38 3 C37 C40 H38 CONECT C40 3 C32 C38 H40 CONECT C42 2 C37 N43 CONECT N43 1 C42 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H18 1 C18 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H38 1 C38 CONECT H40 1 C40 END HET 2O7 43 HETSYN 2O7 (7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2 HETSYN 2 2O7 ,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile HETNAM 2O7 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo HETNAM 2 2O7 -2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carboni HETNAM 3 2O7 trile FORMUL 2O7 C22 H15 Cl2 N3 O1 RESIDUE 2O8 20 CONECT O 1 C03 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C05 S CONECT N 3 C03 H2 H3 CONECT C03 3 O N C07 CONECT F01 1 C04 CONECT F02 1 C04 CONECT F 1 C04 CONECT C04 4 F01 F02 F S CONECT C05 3 C02 C H4 CONECT S 2 C02 C04 CONECT C06 3 C01 C07 H5 CONECT C07 3 C03 C06 C CONECT C 3 C05 C07 H6 CONECT H1 1 C01 CONECT H2 1 N CONECT H3 1 N CONECT H4 1 C05 CONECT H5 1 C06 CONECT H6 1 C END HET 2O8 20 HETNAM 2O8 4-[(trifluoromethyl)sulfanyl]benzamide FORMUL 2O8 C8 H6 F3 N1 O1 S1 RESIDUE 2OA 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 2OA 46 HETNAM 2OA 2'DEOXYADENOSINE-5'-TRIPHOSPHATE FORMUL 2OA C10 H16 N5 O12 P3 RESIDUE 2OB 125 CONECT O2 1 C48 CONECT C48 3 O2 O1 C47 CONECT O1 2 C48 C3 CONECT C3 4 O1 C2 C4 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C10 C6 CONECT C10 4 C5 C9 C19 C1 CONECT C9 4 C10 C11 C8 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C18 C17 C14 CONECT C18 4 C13 H181 H182 H183 CONECT C17 4 C13 C20 C16 H17 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C27 C26 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT C21 4 C20 H211 H212 H213 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C13 C15 C8 H14 CONECT C8 4 C9 C14 C7 H8 CONECT C7 4 C8 C6 H71 H72 CONECT C6 3 C5 C7 H6 CONECT C19 4 C10 H191 H192 H193 CONECT C1 4 C2 C10 H11 H12 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 3 C41 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 H311 H312 H313 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET 2OB 125 HETSYN 2OB (3BETA,9BETA,14BETA,17ALPHA)-CHOLEST-5-EN-3-YL (9Z)-OCT HETSYN 2 2OB ADEC-9-ENOATE HETNAM 2OB CHOLESTERYL OLEATE FORMUL 2OB C45 H78 O2 RESIDUE 2OD 51 CONECT N1 3 C10 C14 C11 CONECT N3 3 C15 H2 H3 CONECT C4 3 C5 C16 C3 CONECT C5 3 C4 C6 N2 CONECT C6 3 C5 C7 H4 CONECT C7 3 C6 C2 O2 CONECT C8 4 O2 C9 H5 H6 CONECT C10 4 N1 C9 H7 H8 CONECT C13 4 C14 C12 H9 H10 CONECT C15 3 N3 C16 N2 CONECT C17 4 C16 C18 H11 H12 CONECT C16 4 C4 C15 C17 C19 CONECT C19 4 C16 C18 H13 H14 CONECT C18 4 C17 C19 H15 H16 CONECT C3 3 C4 C2 H17 CONECT N2 2 C5 C15 CONECT C2 3 C7 C3 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H18 H19 H20 CONECT O2 2 C7 C8 CONECT C9 4 C8 C10 H21 H22 CONECT C14 4 N1 C13 H23 H24 CONECT C12 4 C13 C11 H25 H26 CONECT C11 4 N1 C12 H27 H28 CONECT H2 1 N3 CONECT H3 1 N3 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C3 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C9 CONECT H22 1 C9 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C12 CONECT H26 1 C12 CONECT H27 1 C11 CONECT H28 1 C11 END HET 2OD 51 HETNAM 2OD 5'-methoxy-6'-[3-(pyrrolidin-1-yl)propoxy]spiro[cyclobu HETNAM 2 2OD tane-1,3'-indol]-2'-amine FORMUL 2OD C19 H27 N3 O2 RESIDUE 2OE 36 CONECT CAL 3 CAQ CAR H1 CONECT CAQ 3 CAL OAB CAG CONECT OAB 2 CAQ H2 CONECT CAG 3 CAQ CAF H3 CONECT CAF 3 CAG CAH H4 CONECT CAH 3 CAF CAR H5 CONECT CAR 3 CAL CAH OAO CONECT OAO 2 CAR CAS CONECT CAS 3 OAO CAM CAK CONECT CAM 3 CAS CAU H6 CONECT CAK 3 CAS CAP H7 CONECT CAP 3 CAK CAA NAN CONECT CAA 4 CAP H8 H9 H10 CONECT NAN 2 CAP CAU CONECT CAU 3 CAM NAN CAT CONECT CAT 3 CAU CAI CAJ CONECT CAI 3 CAT CAD H11 CONECT CAD 3 CAI CAC H12 CONECT CAC 3 CAD CAE H13 CONECT CAE 3 CAC CAJ H14 CONECT CAJ 3 CAT CAE H15 CONECT H1 1 CAL CONECT H2 1 OAB CONECT H3 1 CAG CONECT H4 1 CAF CONECT H5 1 CAH CONECT H6 1 CAM CONECT H7 1 CAK CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 CAI CONECT H12 1 CAD CONECT H13 1 CAC CONECT H14 1 CAE CONECT H15 1 CAJ END HET 2OE 36 HETNAM 2OE 3-[(2-methyl-6-phenylpyridin-4-yl)oxy]phenol FORMUL 2OE C18 H15 N1 O2 RESIDUE 2OF 7 CONECT FE 2 O1 O2 CONECT O1 3 FE HO11 HO12 CONECT O2 3 FE HO21 HO22 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 END HET 2OF 7 HETNAM 2OF FERROUS ION, 2 WATERS COORDINATED FORMUL 2OF Fe1 H4 O2 2+ RESIDUE 2OG 16 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 O2' CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O2' 1 C2 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET 2OG 16 HETNAM 2OG 2-OXO-GLUTARIC ACID FORMUL 2OG C5 H6 O5 RESIDUE 2OH 33 CONECT O2 2 C13 HO2 CONECT C13 3 O2 C12 C14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C4 H11 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C4 H15 CONECT C4 3 C11 C15 C2 CONECT C2 4 C4 C3 C5 C1 CONECT C3 4 C2 H31 H32 H33 CONECT C5 4 C2 H51 H52 H53 CONECT C1 3 C2 C10 C6 CONECT C10 3 C1 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C9 C7 O1 CONECT O1 2 C8 HO1 CONECT HO2 1 O2 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO1 1 O1 END HET 2OH 33 HETSYN 2OH 4,4'-ISOPROPYLIDENEDIPHENOL, BISPHENOL A HETNAM 2OH 4,4'-PROPANE-2,2-DIYLDIPHENOL FORMUL 2OH C15 H16 O2 RESIDUE 2OJ 109 CONECT CL1 1 C2 CONECT C2 3 CL1 S3 C4 CONECT S3 2 C2 C6 CONECT C4 3 C2 C5 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 S3 C5 C7 CONECT C7 3 C6 O8 C10 CONECT O8 2 C7 N9 CONECT N9 2 O8 C11 CONECT C10 3 C7 C11 H3 CONECT C11 3 N9 C10 C12 CONECT C12 4 C11 O13 H4 H5 CONECT O13 2 C12 C14 CONECT C14 3 O13 C15 C19 CONECT C15 3 C14 C16 H6 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 H8 CONECT C19 3 C14 N20 C18 CONECT N20 3 C19 C21 H9 CONECT C21 3 N20 C22 O31 CONECT C22 4 C21 C23 C30 H10 CONECT C23 4 C22 C24 H11 H12 CONECT C24 4 C23 N25 H13 H14 CONECT N25 3 C24 C26 C29 CONECT C26 4 N25 C27 C28 H16 CONECT C27 4 C26 H17 H18 H19 CONECT C28 4 C26 H20 H21 H22 CONECT C29 4 N25 C30 H23 H24 CONECT C30 4 C22 C29 H25 H26 CONECT O31 1 C21 CONECT C18 3 C17 C19 O32 CONECT O32 2 C18 C33 CONECT C33 4 O32 C34 H27 H28 CONECT C34 4 C33 C35 H29 H30 CONECT C35 4 C34 O36 H31 H32 CONECT O36 2 C35 C37 CONECT C37 4 O36 O38 C46 H33 CONECT O38 2 C37 C39 CONECT C46 4 C37 O47 C44 H34 CONECT O47 2 C46 C85 CONECT C85 3 O47 O86 C87 CONECT O86 1 C85 CONECT C87 4 C85 H35 H36 H37 CONECT C44 4 C46 O45 C42 H38 CONECT O45 2 C44 C88 CONECT C88 3 O45 C89 O90 CONECT C89 4 C88 H39 H40 H41 CONECT O90 1 C88 CONECT C42 4 C44 O42 C39 H42 CONECT O42 2 C42 C91 CONECT C91 3 O42 C92 O93 CONECT C92 4 C91 H43 H44 H45 CONECT O93 1 C91 CONECT C39 4 O38 C42 C40 H46 CONECT C40 4 C39 O41 H47 H48 CONECT O41 2 C40 C94 CONECT C94 3 O41 O96 C95 CONECT O96 1 C94 CONECT C95 4 C94 H49 H50 H51 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C10 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 N20 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C30 CONECT H26 1 C30 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C34 CONECT H30 1 C34 CONECT H31 1 C35 CONECT H32 1 C35 CONECT H33 1 C37 CONECT H34 1 C46 CONECT H35 1 C87 CONECT H36 1 C87 CONECT H37 1 C87 CONECT H38 1 C44 CONECT H39 1 C89 CONECT H40 1 C89 CONECT H41 1 C89 CONECT H42 1 C42 CONECT H43 1 C92 CONECT H44 1 C92 CONECT H45 1 C92 CONECT H46 1 C39 CONECT H47 1 C40 CONECT H48 1 C40 CONECT H49 1 C95 CONECT H50 1 C95 CONECT H51 1 C95 END HET 2OJ 109 HETNAM 2OJ N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methox HETNAM 2 2OJ y}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl) HETNAM 3 2OJ oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxa HETNAM 4 2OJ mide FORMUL 2OJ C40 H50 Cl1 N3 O14 S1 RESIDUE 2OK 46 CONECT CAB 4 OAP H1 H2 H3 CONECT OAP 2 CAB CAU CONECT CAU 3 OAP CAL CAI CONECT CAL 3 CAU CAV H4 CONECT CAI 3 CAU CAR H5 CONECT CAR 3 CAI CAC CAJ CONECT CAC 4 CAR H6 H7 H8 CONECT CAJ 3 CAR CAV H9 CONECT CAV 3 CAL CAJ OAQ CONECT OAQ 2 CAV CAW CONECT CAW 3 OAQ CAM CAK CONECT CAM 3 CAW CAY H10 CONECT CAK 3 CAW CAS H11 CONECT CAS 3 CAK CAD NAN CONECT CAD 4 CAS H12 H13 H14 CONECT NAN 2 CAS CAY CONECT CAY 3 CAM NAN CAX CONECT CAX 3 CAY CAG CAH CONECT CAG 3 CAX CAE H15 CONECT CAE 3 CAG CAT H16 CONECT CAT 3 CAE OAO CAF CONECT OAO 2 CAT CAA CONECT CAA 4 OAO H17 H18 H19 CONECT CAF 3 CAT CAH H20 CONECT CAH 3 CAX CAF H21 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAL CONECT H5 1 CAI CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAJ CONECT H10 1 CAM CONECT H11 1 CAK CONECT H12 1 CAD CONECT H13 1 CAD CONECT H14 1 CAD CONECT H15 1 CAG CONECT H16 1 CAE CONECT H17 1 CAA CONECT H18 1 CAA CONECT H19 1 CAA CONECT H20 1 CAF CONECT H21 1 CAH END HET 2OK 46 HETNAM 2OK 4-(3-methoxy-5-methylphenoxy)-2-(4-methoxyphenyl)-6-met HETNAM 2 2OK hylpyridine FORMUL 2OK C21 H21 N1 O3 RESIDUE 2OL 56 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H4 H5 CONECT C4 4 C3 N5 H6 H7 CONECT N5 3 C4 C6 H8 CONECT C6 3 N5 N7 N14 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C22 CONECT C12 3 C11 C13 H11 CONECT C13 3 C8 C12 N14 CONECT N14 3 C6 C13 C15 CONECT C15 3 N14 C16 N20 CONECT C16 3 C15 C17 H12 CONECT C17 3 C16 N18 H13 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 N21 CONECT N20 2 C15 C19 CONECT N21 3 C19 H14 H15 CONECT C22 2 C11 C23 CONECT C23 2 C22 C24 CONECT C24 4 C23 C25 C29 O30 CONECT C25 4 C24 C26 H16 H17 CONECT C26 4 C25 C27 H18 H19 CONECT C27 4 C26 C28 H20 H21 CONECT C28 4 C27 C29 H22 H23 CONECT C29 4 C24 C28 H24 H25 CONECT O30 2 C24 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 N5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C12 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 N21 CONECT H15 1 N21 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 O30 END HET 2OL 56 HETNAM 2OL 1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino] HETNAM 2 2OL -1H-benzimidazol-6-yl}ethynyl)cyclohexanol FORMUL 2OL C22 H26 N6 O2 RESIDUE 2OM 39 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N1 C5 C7 H6 CONECT P 4 O5' OP2 OP3 OP1 CONECT O2 1 C2 CONECT O4 1 C4 CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP1 1 P CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO72 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HO72 1 O72 END HET 2OM 39 HETNAM 2OM 5,6-dihydroorotidine 5'-monophosphate FORMUL 2OM C10 H15 N2 O11 P1 RESIDUE 2ON 15 CONECT C6 3 N1 C5 O6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 S2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N9 3 C4 C8 HN9 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C5 C8 CONECT O6 1 C6 CONECT S2 2 C2 HS2 CONECT HN1 1 N1 CONECT HS2 1 S2 CONECT HC8 1 C8 CONECT HN9 1 N9 END HET 2ON 15 HETNAM 2ON 2-sulfanyl-1,9-dihydro-6H-purin-6-one FORMUL 2ON C5 H4 N4 O1 S1 RESIDUE 2OO 44 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N3 H4 H5 CONECT N3 3 C2 C4 H6 CONECT C4 3 N3 N5 N12 CONECT N5 2 C4 C6 CONECT C6 3 N5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C20 CONECT C10 3 C9 C11 H9 CONECT C11 3 C6 C10 N12 CONECT N12 3 C4 C11 C13 CONECT C13 3 N12 N14 N18 CONECT N14 2 C13 C15 CONECT C15 3 N14 N16 H10 CONECT N16 2 C15 C17 CONECT C17 3 N16 N18 N19 CONECT N18 2 C13 C17 CONECT N19 3 C17 H11 H12 CONECT C20 2 C9 C21 CONECT C21 2 C20 C22 CONECT C22 4 C21 C23 C24 O25 CONECT C23 4 C22 H13 H14 H15 CONECT C24 4 C22 H16 H17 H18 CONECT O25 2 C22 H19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C15 CONECT H11 1 N19 CONECT H12 1 N19 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 O25 END HET 2OO 44 HETNAM 2OO 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-ben HETNAM 2 2OO zimidazol-6-yl]-2-methylbut-3-yn-2-ol FORMUL 2OO C17 H19 N7 O1 RESIDUE 2OP 12 CONECT C 3 O CA OXT CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT OHN 2 CA HHN CONECT CA 4 C CB OHN HA CONECT OXT 2 C HXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HHN 1 OHN CONECT HA 1 CA CONECT HXT 1 OXT END HET 2OP 12 HETNAM 2OP (2S)-2-HYDROXYPROPANOIC ACID FORMUL 2OP C3 H6 O3 RESIDUE 2OQ 46 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 N3 N10 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 H6 CONECT C9 3 C4 C8 N10 CONECT N10 3 C2 C9 C11 CONECT C11 3 N10 N12 N16 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 H7 CONECT N14 2 C13 C15 CONECT C15 3 N14 N16 N17 CONECT N16 2 C11 C15 CONECT N17 3 C15 H8 H9 CONECT C18 2 C7 C19 CONECT C19 2 C18 C20 CONECT C20 4 C19 C21 C25 O26 CONECT C21 4 C20 C22 H10 H11 CONECT C22 4 C21 C23 H12 H13 CONECT C23 4 C22 C24 H14 H15 CONECT C24 4 C23 C25 H16 H17 CONECT C25 4 C20 C24 H18 H19 CONECT O26 2 C20 H20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C8 CONECT H7 1 C13 CONECT H8 1 N17 CONECT H9 1 N17 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 O26 END HET 2OQ 46 HETNAM 2OQ 1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimid HETNAM 2 2OQ azol-6-yl]ethynyl}cyclohexanol FORMUL 2OQ C19 H20 N6 O1 RESIDUE 2OR 29 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB H2 CONECT N 3 CA HN H4 CONECT CB 4 CA OB CG H6 CONECT OB 2 CB H7 CONECT CG 4 CB OG CD H8 CONECT OG 2 CG H9 CONECT CD 4 CG NE H10 H11 CONECT NE 3 CD CZ H12 CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ H13 H14 CONECT NH1 3 CZ H15 H16 CONECT HXT 1 OXT CONECT H2 1 CA CONECT HN 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 OB CONECT H8 1 CG CONECT H9 1 OG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 NE CONECT H13 1 NH2 CONECT H14 1 NH2 CONECT H15 1 NH1 CONECT H16 1 NH1 END HET 2OR 29 HETNAM 2OR amino{[(2R,3R,4S)-4-amino-2,3,5-trihydroxy-5-oxopentyl] HETNAM 2 2OR amino}methaniminium FORMUL 2OR C6 H15 N4 O4 1+ RESIDUE 2OS 68 CONECT C4 3 C7 O11 O7 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C31 H121 H122 CONECT C1 4 C2 O2 C17 H1 CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 C13 O5 H3 CONECT C13 4 C3 O2 C18 O6 CONECT O2 2 C1 C13 CONECT O4 2 C2 HO4 CONECT C17 4 C1 O1 H171 H172 CONECT O1 2 C17 HO1 CONECT C18 4 C13 O3 H181 H182 CONECT O3 2 C18 HO3 CONECT O5 2 C3 HO5 CONECT C21 4 C24 O15 O6 H21 CONECT C24 4 C21 C27 O9 H24 CONECT C27 4 C24 C16 O11 H27 CONECT C16 4 C27 C29 O13 H16 CONECT C29 4 C16 O15 C32 H29 CONECT O9 2 C24 HO9 CONECT O11 2 C4 C27 CONECT O13 2 C16 H13 CONECT O15 2 C21 C29 CONECT O6 2 C13 C21 CONECT C32 4 C29 O17 H321 H322 CONECT O17 2 C32 H17 CONECT C31 4 C12 H311 H312 H313 CONECT O7 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO1 1 O1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H16 1 C16 CONECT H29 1 C29 CONECT HO9 1 O9 CONECT H13 1 O13 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H17 1 O17 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET 2OS 68 HETSYN 2OS 3'-O-N-OCTANOYL-A-D-GLUCOPYRANOSYL-B-D-FRUCTOFURANOSIDE HETNAM 2OS 3-N-OCTANOYLSUCROSE FORMUL 2OS C20 H36 O12 RESIDUE 2OT 52 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' OD' HC'1 HC'2 CONECT OD' 2 CC' NE' CONECT NE' 3 OD' CF' CG' CONECT CF' 4 NE' HF'1 HF'2 HF'3 CONECT CG' 4 NE' HG'1 HG'2 HG'3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HF'1 1 CF' CONECT HF'2 1 CF' CONECT HF'3 1 CF' CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HG'3 1 CG' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET 2OT 52 HETNAM 2OT 2'-O-[2-(N,N-DIMETHYLAMINOOXY)ETHYL] THYMIDINE-5'-MONOP HETNAM 2 2OT HOSPHATE FORMUL 2OT C14 H24 N3 O10 P1 RESIDUE 2OU 67 CONECT O45 2 PB5 H1 CONECT PB5 4 O45 O55 O65 CB5 CONECT O55 1 PB5 CONECT O65 2 PB5 H2 CONECT CB5 4 PB5 CA5 H3 H4 CONECT CA5 3 CB5 O25 O15 CONECT O25 1 CA5 CONECT O15 2 CA5 C5 CONECT C5 4 O15 C6 C4 H5 CONECT C6 4 C5 O16 C1 H6 CONECT O16 2 C6 PA6 CONECT PA6 4 O16 O46 O36 O26 CONECT O46 2 PA6 H7 CONECT O36 1 PA6 CONECT O26 2 PA6 H8 CONECT C1 4 C6 O11 C2 H9 CONECT O11 2 C1 PA1 CONECT PA1 4 O11 O21 O41 O31 CONECT O21 1 PA1 CONECT O41 2 PA1 H10 CONECT O31 2 PA1 H11 CONECT C4 4 C5 O14 C3 H12 CONECT O14 2 C4 PA4 CONECT PA4 4 O14 O24 O44 O34 CONECT O24 2 PA4 H13 CONECT O44 1 PA4 CONECT O34 2 PA4 H14 CONECT C3 4 C4 O13 C2 H15 CONECT O13 2 C3 PA3 CONECT PA3 4 O13 O23 O43 O33 CONECT O23 1 PA3 CONECT O43 2 PA3 H16 CONECT O33 2 PA3 H17 CONECT C2 4 C1 C3 O12 H18 CONECT O12 2 C2 CA2 CONECT CA2 4 O12 CB2 H19 H20 CONECT CB2 3 CA2 CD2 CD1 CONECT CD2 3 CB2 CE2 H21 CONECT CE2 3 CD2 CZ H22 CONECT CZ 3 CE2 CE1 H23 CONECT CE1 3 CZ CD1 H24 CONECT CD1 3 CB2 CE1 H25 CONECT H1 1 O45 CONECT H2 1 O65 CONECT H3 1 CB5 CONECT H4 1 CB5 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 O46 CONECT H8 1 O26 CONECT H9 1 C1 CONECT H10 1 O41 CONECT H11 1 O31 CONECT H12 1 C4 CONECT H13 1 O24 CONECT H14 1 O34 CONECT H15 1 C3 CONECT H16 1 O43 CONECT H17 1 O33 CONECT H18 1 C2 CONECT H19 1 CA2 CONECT H20 1 CA2 CONECT H21 1 CD2 CONECT H22 1 CE2 CONECT H23 1 CZ CONECT H24 1 CE1 CONECT H25 1 CD1 END HET 2OU 67 HETNAM 2OU (2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis HETNAM 2 2OU (phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic aci HETNAM 3 2OU d FORMUL 2OU C15 H25 O22 P5 RESIDUE 2OV 70 CONECT CD5 3 CE5 CB5 H1 CONECT CE5 3 CD5 CZ5 H2 CONECT CZ5 3 CE5 CE7 H3 CONECT CE7 3 CZ5 CD7 H4 CONECT CD7 3 CE7 CB5 H5 CONECT CB5 3 CD5 CD7 CA5 CONECT CA5 4 CB5 O15 H6 H7 CONECT O15 2 CA5 C5 CONECT C5 4 O15 C6 C4 H8 CONECT C6 4 C5 O16 C1 H9 CONECT O16 2 C6 PA6 CONECT PA6 4 O16 O36 O46 O26 CONECT O36 1 PA6 CONECT O46 2 PA6 H10 CONECT O26 2 PA6 H11 CONECT C1 4 C6 O11 C2 H12 CONECT O11 2 C1 PA1 CONECT PA1 4 O11 O41 O31 O21 CONECT O41 2 PA1 H13 CONECT O31 2 PA1 H14 CONECT O21 1 PA1 CONECT C4 4 C5 O14 C3 H15 CONECT O14 2 C4 PA4 CONECT PA4 4 O14 O44 O34 O24 CONECT O44 1 PA4 CONECT O34 2 PA4 H16 CONECT O24 2 PA4 H17 CONECT C3 4 C4 O13 C2 H18 CONECT O13 2 C3 PA3 CONECT PA3 4 O13 O43 O33 O23 CONECT O43 2 PA3 H19 CONECT O33 2 PA3 H20 CONECT O23 1 PA3 CONECT C2 4 C1 C3 O12 H21 CONECT O12 2 C2 CA2 CONECT CA2 4 O12 CB2 H22 H23 CONECT CB2 3 CA2 CD2 CD1 CONECT CD2 3 CB2 CE2 H24 CONECT CE2 3 CD2 CZ H25 CONECT CZ 3 CE2 CE1 H26 CONECT CE1 3 CZ CD1 H27 CONECT CD1 3 CB2 CE1 H28 CONECT H1 1 CD5 CONECT H2 1 CE5 CONECT H3 1 CZ5 CONECT H4 1 CE7 CONECT H5 1 CD7 CONECT H6 1 CA5 CONECT H7 1 CA5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 O46 CONECT H11 1 O26 CONECT H12 1 C1 CONECT H13 1 O41 CONECT H14 1 O31 CONECT H15 1 C4 CONECT H16 1 O34 CONECT H17 1 O24 CONECT H18 1 C3 CONECT H19 1 O43 CONECT H20 1 O33 CONECT H21 1 C2 CONECT H22 1 CA2 CONECT H23 1 CA2 CONECT H24 1 CD2 CONECT H25 1 CE2 CONECT H26 1 CZ CONECT H27 1 CE1 CONECT H28 1 CD1 END HET 2OV 70 HETNAM 2OV (1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4 HETNAM 2 2OV ,5-tetrayl tetrakis[dihydrogen (phosphate)] FORMUL 2OV C20 H28 O18 P4 RESIDUE 2OX 35 CONECT CAO 3 CAP CAN H1 CONECT CAP 3 CAO CAQ H2 CONECT CAQ 3 CAP CAR H3 CONECT CAR 3 CAQ CAS H4 CONECT CAS 3 CAR CAN H5 CONECT CAN 3 CAO CAS NAK CONECT NAK 3 CAN CAJ NAL CONECT CAJ 3 NAK CAF H6 CONECT NAL 2 NAK NAM CONECT NAM 2 NAL CAF CONECT CAF 3 CAJ NAM CAD CONECT CAD 4 CAF NAE CAC H7 CONECT NAE 3 CAD CAA H8 CONECT CAA 4 NAE CAG CAB H10 CONECT CAG 4 CAA H11 H12 H13 CONECT CAB 4 CAA OAH CAC H14 CONECT OAH 2 CAB H15 CONECT CAC 4 CAD CAB OAI H16 CONECT OAI 2 CAC H17 CONECT H1 1 CAO CONECT H2 1 CAP CONECT H3 1 CAQ CONECT H4 1 CAR CONECT H5 1 CAS CONECT H6 1 CAJ CONECT H7 1 CAD CONECT H8 1 NAE CONECT H10 1 CAA CONECT H11 1 CAG CONECT H12 1 CAG CONECT H13 1 CAG CONECT H14 1 CAB CONECT H15 1 OAH CONECT H16 1 CAC CONECT H17 1 OAI END HET 2OX 35 HETNAM 2OX (2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-y HETNAM 2 2OX l)pyrrolidine-3,4-diol FORMUL 2OX C13 H16 N4 O2 RESIDUE 2OY 44 CONECT S 4 OS1 OS2 C7 N CONECT OS1 1 S CONECT OS2 1 S CONECT C7 3 S C5 C6 CONECT C5 3 C7 C3 H5 CONECT C3 3 C5 C2 H3 CONECT C2 3 C3 C4 C1 CONECT C4 3 C2 C6 H4 CONECT C6 3 C7 C4 H6 CONECT C1 4 C2 H13 H12 H11 CONECT N 3 S CA H CONECT CA 4 N C CB HA CONECT C 4 CA O C8 H1 CONECT O 2 C H99 CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD2 HD1 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ2 HZ3 CONECT C8 4 C CL1 H83 H82 CONECT CL1 1 C8 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C1 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H 1 N CONECT HA 1 CA CONECT H1 1 C CONECT H99 1 O CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD2 1 CD CONECT HD1 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT H83 1 C8 CONECT H82 1 C8 END HET 2OY 44 HETSYN 2OY Tosyllysine Chloromethyl Ketone (Bound Form) HETNAM 2OY N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-met HETNAM 2 2OY hylbenzenesulfonamide (Bound Form) FORMUL 2OY C14 H23 Cl1 N2 O3 S1 RESIDUE 2OZ 38 CONECT CAA 3 CAF CAB H1 CONECT CAE 3 CAF FAG CAD CONECT CAF 3 CAA CAE H2 CONECT FAG 1 CAE CONECT CAD 3 CAE CAC H3 CONECT CAC 3 CAD CAB H4 CONECT CAB 3 CAA CAC NAH CONECT NAH 3 CAB CAI H5 CONECT CAI 3 NAH SAU NAJ CONECT SAU 1 CAI CONECT NAJ 3 CAI CAO CAK CONECT CAO 4 NAJ CAN H6 H7 CONECT CAN 4 CAO OAS CAM H8 CONECT OAS 2 CAN H9 CONECT CAM 4 CAN OAR CAL H10 CONECT OAR 2 CAM H11 CONECT CAL 4 CAM OAQ CAK H12 CONECT OAQ 2 CAL H13 CONECT CAK 4 NAJ CAL CAP H14 CONECT CAP 4 CAK OAT H15 H16 CONECT OAT 2 CAP H17 CONECT H1 1 CAA CONECT H2 1 CAF CONECT H3 1 CAD CONECT H4 1 CAC CONECT H5 1 NAH CONECT H6 1 CAO CONECT H7 1 CAO CONECT H8 1 CAN CONECT H9 1 OAS CONECT H10 1 CAM CONECT H11 1 OAR CONECT H12 1 CAL CONECT H13 1 OAQ CONECT H14 1 CAK CONECT H15 1 CAP CONECT H16 1 CAP CONECT H17 1 OAT END HET 2OZ 38 HETNAM 2OZ (2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hy HETNAM 2 2OZ droxymethyl)piperidine-1-carbothioamide FORMUL 2OZ C13 H17 F1 N2 O4 S1 RESIDUE 2P0 33 CONECT C 3 O CA OXT CONECT N 3 CA CD CAP CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD HG HGA CONECT OAB 1 CAP CONECT OAC 2 PAS HOAC CONECT OAD 1 PAT CONECT OAF 2 PAS HOAF CONECT OAG 1 PAS CONECT OAH 2 PAT HOAH CONECT CAK 4 OAM CAP HAK HAKA CONECT OAM 2 CAK PAT CONECT OAN 2 PAS PAT CONECT CAP 3 N OAB CAK CONECT PAS 4 OAC OAF OAG OAN CONECT PAT 4 OAD OAH OAM OAN CONECT OXT 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HOAC 1 OAC CONECT HOAF 1 OAF CONECT HOAH 1 OAH CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET 2P0 33 HETSYN 2P0 diphosphoglycolylproline HETNAM 2P0 1-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}acetyl)-L- HETNAM 2 2P0 proline FORMUL 2P0 C7 H13 N1 O10 P2 RESIDUE 2P1 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C30 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 S7 CONECT C6 3 C1 C5 H4 CONECT S7 4 C5 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C11 C15 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H7 CONECT C15 3 C10 C14 H8 CONECT C16 4 C13 N17 H9 H10 CONECT N17 3 C16 C18 H11 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C29 CONECT C21 3 C20 C22 H12 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 N24 H13 CONECT N24 3 C23 N25 H14 CONECT N25 2 N24 C27 CONECT C27 3 C22 N25 N28 CONECT N28 2 C27 C29 CONECT C29 3 C20 N28 H15 CONECT C30 4 C3 F31 F32 F33 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 N17 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 N24 CONECT H15 1 C29 END HET 2P1 47 HETNAM 2P1 N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-py HETNAM 2 2P1 razolo[3,4-b]pyridine-5-carboxamide FORMUL 2P1 C21 H15 F3 N4 O3 S1 RESIDUE 2P2 69 CONECT C23 4 C24 C21 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C31 3 C26 C20 H31 CONECT C28 3 C27 C29 H28 CONECT C20 3 C31 C29 H20 CONECT C29 3 C28 C20 H29 CONECT C21 3 C23 O22 N20 CONECT O22 1 C21 CONECT C10 3 O11 C12 N9 CONECT O11 1 C10 CONECT C12 4 C10 C13 N20 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 N20 H15 CONECT C16 4 C15 C17 C18 C19 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT C19 4 C16 H19 H19A H19B CONECT N20 3 C21 C12 C15 CONECT C1 4 O2 C3 C5 H1 CONECT O2 2 C1 HO2 CONECT C3 4 C1 O4 H3 H3A CONECT O4 2 C3 HO4 CONECT C5 4 C1 C6 N9 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N9 H8 H8A CONECT N9 3 C10 C5 C8 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H28 1 C28 CONECT H20 1 C20 CONECT H29 1 C29 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET 2P2 69 HETNAM 2P2 1-[(2R,5S)-2-tert-butyl-5-({(2S)-2-[(1R)-1,2-dihydroxye HETNAM 2 2P2 thyl]pyrrolidin-1-yl}carbonyl)pyrrolidin-1-yl]-4-phenyl HETNAM 3 2P2 butan-1-one FORMUL 2P2 C25 H38 N2 O4 RESIDUE 2P3 25 CONECT C2 3 N3 S1 N6 CONECT N3 3 C2 C4 H1 CONECT S1 1 C2 CONECT C4 3 N3 N5 C7 CONECT N5 2 C4 N6 CONECT N6 3 C2 N5 H2 CONECT C7 4 C4 C8 O12 H3 CONECT C8 4 C7 O9 H4 H5 CONECT O9 2 C8 C10 CONECT C10 3 O9 C11 C16 CONECT C11 3 C10 O12 C13 CONECT O12 2 C7 C11 CONECT C13 3 C11 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C14 C16 H8 CONECT C16 3 C10 C15 H9 CONECT H1 1 N3 CONECT H2 1 N6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 END HET 2P3 25 HETNAM 2P3 5-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3 HETNAM 2 2P3 H-1,2,4-triazole-3-thione FORMUL 2P3 C10 H9 N3 O2 S1 RESIDUE 2P4 52 CONECT C10 3 O11 C12 N9 CONECT O11 1 C10 CONECT C12 4 C10 C13 C16 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 C17 CONECT C1 4 O2 C3 C5 H1 CONECT O2 2 C1 HO2 CONECT C3 4 C1 O4 H3 H3A CONECT O4 2 C3 HO4 CONECT C5 4 C1 C6 N9 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N9 H8 H8A CONECT N9 3 C10 C5 C8 CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET 2P4 52 HETNAM 2P4 (5R)-N-benzyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrro HETNAM 2 2P4 lidin-1-yl}carbonyl)cyclopent-1-ene-1-carboxamide FORMUL 2P4 C20 H26 N2 O4 RESIDUE 2P5 79 CONECT C16 3 C17 C15 H1 CONECT C17 3 C16 C12 H2 CONECT C20 3 C21 C19 H3 CONECT C24 3 C23 C19 H4 CONECT C8 3 C7 C9 H5 CONECT C10 3 C11 C9 H6 CONECT C21 3 C20 C22 H7 CONECT C23 3 C24 C22 H8 CONECT C15 3 C16 C14 H9 CONECT C7 3 C8 C6 H10 CONECT C11 3 C10 C6 H11 CONECT C5 3 N4 N3 H12 CONECT C12 3 C17 C13 C1 CONECT C9 3 C8 C10 C25 CONECT C19 3 C20 C24 C18 CONECT C22 3 C21 C23 C31 CONECT C13 3 C12 C14 C26 CONECT C3 3 C2 C4 N4 CONECT C6 3 C7 C11 N5 CONECT C14 3 C15 C13 N6 CONECT C2 3 C3 N2 N3 CONECT C4 3 C3 N1 N5 CONECT C1 3 C12 N2 N1 CONECT C25 3 C9 N7 O2 CONECT C18 3 C19 N6 O1 CONECT C27 4 C28 N7 H13 H14 CONECT C30 4 C29 N7 H15 H16 CONECT C28 4 C27 O3 H17 H18 CONECT C29 4 C30 O3 H19 H20 CONECT C26 4 C13 H21 H22 H23 CONECT C32 4 C31 H24 H25 H26 CONECT C33 4 C31 H27 H28 H29 CONECT C34 4 C31 H30 H31 H32 CONECT C31 4 C22 C32 C33 C34 CONECT N4 3 C5 C3 H33 CONECT N2 2 C2 C1 CONECT N1 2 C4 C1 CONECT N3 2 C5 C2 CONECT N7 3 C25 C27 C30 CONECT N5 3 C6 C4 H35 CONECT N6 3 C14 C18 H36 CONECT O2 1 C25 CONECT O1 1 C18 CONECT O3 2 C28 C29 CONECT H1 1 C16 CONECT H2 1 C17 CONECT H3 1 C20 CONECT H4 1 C24 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C15 CONECT H10 1 C7 CONECT H11 1 C11 CONECT H12 1 C5 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C34 CONECT H31 1 C34 CONECT H32 1 C34 CONECT H33 1 N4 CONECT H35 1 N5 CONECT H36 1 N6 END HET 2P5 79 HETNAM 2P5 4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbon HETNAM 2 2P5 yl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide FORMUL 2P5 C34 H35 N7 O3 RESIDUE 2P6 50 CONECT C17 4 C18 C15 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C25 3 C20 C24 H25 CONECT C22 3 C21 C23 H22 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT C15 3 C17 O16 N14 CONECT O16 1 C15 CONECT N14 3 C15 C10 C13 CONECT C10 4 N14 C8 C11 H10 CONECT C8 3 C10 O9 N7 CONECT O9 1 C8 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 N14 C12 H13 H13A CONECT C1 2 N2 C3 CONECT N2 1 C1 CONECT C3 4 C1 C4 N7 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C8 C3 C6 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 END HET 2P6 50 HETNAM 2P6 (2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-car HETNAM 2 2P6 bonitrile FORMUL 2P6 C20 H25 N3 O2 RESIDUE 2P7 36 CONECT C5 3 C6 C4 N8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 C3 I1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 F24 CONECT N8 3 C5 C9 H8 CONECT C9 3 N8 C14 C10 CONECT C14 3 C9 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 F22 CONECT C10 3 C9 C11 F23 CONECT C15 3 C14 N17 O16 CONECT N17 3 C15 C20 C18 CONECT O16 1 C15 CONECT C19 4 C20 O21 C18 H19 CONECT C20 4 N17 C19 H201 H202 CONECT O21 2 C19 H21 CONECT I1 1 C2 CONECT C18 4 N17 C19 H181 H182 CONECT F24 1 C4 CONECT F23 1 C10 CONECT F22 1 C11 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 N8 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H21 1 O21 END HET 2P7 36 HETNAM 2P7 [3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AM HETNAM 2 2P7 INO]PHENYL]-(3-OXIDANYLAZETIDIN-1-YL)METHANONE FORMUL 2P7 C16 H12 F3 I1 N2 O2 RESIDUE 2P8 53 CONECT C17 3 O18 N19 N16 CONECT O18 1 C17 CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N16 3 C17 C12 C15 CONECT C12 4 N16 C10 C13 H12 CONECT C10 3 C12 O11 N9 CONECT O11 1 C10 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 N16 C14 H15 H15A CONECT C1 4 O2 C3 C5 H1 CONECT O2 2 C1 HO2 CONECT C3 4 C1 O4 H3 H3A CONECT O4 2 C3 HO4 CONECT C5 4 C1 C6 N9 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N9 H8 H8A CONECT N9 3 C10 C5 C8 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET 2P8 53 HETNAM 2P8 (2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrro HETNAM 2 2P8 lidin-1-yl}carbonyl)pyrrolidine-1-carboxamide FORMUL 2P8 C19 H27 N3 O4 RESIDUE 2P9 59 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 O41 CONECT C03 3 C02 N04 C40 CONECT N04 2 C03 N05 CONECT N05 3 N04 C06 C14 CONECT C06 3 N05 C07 C13 CONECT C07 3 C06 C08 H2 CONECT C08 3 C07 CL2 C10 CONECT CL2 1 C08 CONECT C10 3 C08 CL C12 CONECT CL 1 C10 CONECT C12 3 C10 C13 H3 CONECT C13 3 C06 C12 H4 CONECT C14 3 N05 C15 C40 CONECT C15 3 C14 C16 C39 CONECT C16 3 C15 C17 H5 CONECT C17 3 C16 C18 H6 CONECT C18 3 C17 C19 C38 CONECT C19 4 C18 N20 H7 H8 CONECT N20 3 C19 C21 H9 CONECT C21 3 N20 C22 S37 CONECT C22 3 C21 C23 C35 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 C34 CONECT C26 3 C25 C27 O33 CONECT C27 3 C26 C28 H12 CONECT C28 3 C27 C29 H13 CONECT C29 3 C28 C30 O33 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H14 CONECT O32 1 C30 CONECT O33 2 C26 C29 CONECT C34 3 C25 C35 H15 CONECT C35 3 C22 C34 CL3 CONECT CL3 1 C35 CONECT S37 1 C21 CONECT C38 3 C18 C39 H16 CONECT C39 3 C15 C38 H17 CONECT C40 3 C03 C14 H18 CONECT O41 1 C02 CONECT H1 1 O01 CONECT H2 1 C07 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C16 CONECT H6 1 C17 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 N20 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C27 CONECT H13 1 C28 CONECT H14 1 O31 CONECT H15 1 C34 CONECT H16 1 C38 CONECT H17 1 C39 CONECT H18 1 C40 END HET 2P9 59 HETNAM 2P9 5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbono HETNAM 2 2P9 thioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-p HETNAM 3 2P9 yrazole-3-carboxylic acid FORMUL 2P9 C29 H18 Cl3 N3 O5 S1 RESIDUE 2PA 10 CONECT N4 3 P2 HN41 HN42 CONECT N5 3 P2 HN51 HN52 CONECT O1 1 P2 CONECT P2 4 N4 N5 O1 O3 CONECT O3 2 P2 HO31 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HO31 1 O3 END HET 2PA 10 HETNAM 2PA DIAMIDOPHOSPHATE FORMUL 2PA H5 N2 O2 P1 RESIDUE 2PB 18 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O8 O12 CONECT O8 1 C7 CONECT O9 2 C5 P1 CONECT P1 4 O9 O11 O13 HP1 CONECT O11 1 P1 CONECT O12 1 C7 CONECT O13 1 P1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HP1 1 P1 END HET 2PB 18 HETNAM 2PB 2-[(DIOXIDOPHOSPHINO)OXY]BENZOATE FORMUL 2PB C7 H5 O5 P1 2- RESIDUE 2PC 15 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 C3 C6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 N1 C4 H51 H52 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 1 C6 CONECT HN1 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 END HET 2PC 15 HETNAM 2PC 3,4-DIHYDRO-2H-PYRROLIUM-5-CARBOXYLATE FORMUL 2PC C5 H7 N1 O2 RESIDUE 2PD 57 CONECT O30 1 S33 CONECT S33 4 O30 O29 C12 N26 CONECT O29 1 S33 CONECT C12 3 S33 C8 C10 CONECT C8 3 C12 C11 H8 CONECT C11 3 C8 O32 C7 CONECT O32 2 C11 C20 CONECT C20 4 O32 H20 H20A H20B CONECT C7 3 C11 C6 H7 CONECT N26 3 S33 C16 HN26 CONECT C16 3 N26 N24 C14 CONECT N24 2 C16 C10 CONECT C10 3 C12 N24 C6 CONECT C6 3 C7 C10 H6 CONECT C14 3 C16 C15 C17 CONECT C15 3 C14 O31 C13 CONECT O31 2 C15 HO31 CONECT C17 3 C14 O28 N27 CONECT O28 1 C17 CONECT N27 3 C17 C22 N25 CONECT C22 4 N27 C21 H22 H22A CONECT C21 4 C22 C23 H21 H21A CONECT C23 4 C21 C19 C18 H23 CONECT C19 4 C23 H19 H19A H19B CONECT C18 4 C23 H18 H18A H18B CONECT N25 2 N27 C13 CONECT C13 3 C15 N25 C9 CONECT C9 3 C13 C4 C5 CONECT C4 3 C9 C2 H4 CONECT C2 3 C4 C1 H2 CONECT C5 3 C9 C3 H5 CONECT C3 3 C5 C1 H3 CONECT C1 3 C2 C3 H1 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H7 1 C7 CONECT HN26 1 N26 CONECT H6 1 C6 CONECT HO31 1 O31 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H1 1 C1 END HET 2PD 57 HETSYN 2PD 5-hydroxy-4-(7-methoxy-1,1-dioxo-2H-1,2,4-benzothiadiaz HETSYN 2 2PD in-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one HETNAM 2PD 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadi HETNAM 2 2PD azin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-on HETNAM 3 2PD e FORMUL 2PD C23 H24 N4 O5 S1 RESIDUE 2PE 66 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 HO2 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HO2 1 O28 END HET 2PE 66 HETNAM 2PE NONAETHYLENE GLYCOL FORMUL 2PE C18 H38 O10 RESIDUE 2PF 106 CONECT C1' 4 C2' O4' NAI H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PAA CONECT CAA 3 FAA CAB CAC CONECT FAA 1 CAA CONECT PAA 4 O5' OAB OAC OAW CONECT CAB 3 CAA CAD CBZ CONECT FAB 1 CAD CONECT OAB 2 PAA HOAB CONECT CAC 3 CAA FAC CAE CONECT FAC 1 CAC CONECT OAC 1 PAA CONECT CAD 3 CAB FAB CAF CONECT FAD 1 CAF CONECT CAE 3 CAC FAE CAF CONECT FAE 1 CAE CONECT CAF 3 CAD FAD CAE CONECT NAI 3 C1' CAJ CAR CONECT CAJ 3 NAI NAK CAP CONECT NAK 2 CAJ CAL CONECT CAL 3 NAK NAM HAL CONECT NAM 2 CAL CAN CONECT CAN 3 NAM NAO CAP CONECT NAO 3 CAN HNAO HNAA CONECT CAP 3 CAJ CAN NAQ CONECT NAQ 2 CAP CAR CONECT CAR 3 NAI NAQ HAR CONECT OAW 2 PAA PAX CONECT PAX 4 OAW OAY OAZ OBA CONECT OAY 1 PAX CONECT OAZ 2 PAX HOAZ CONECT OBA 2 PAX CBB CONECT CBB 4 OBA CBC HBB HBBA CONECT CBC 4 CBB OBD CBE HBC CONECT OBD 2 CBC HOBD CONECT CBE 4 CBC OBF CBG HBE CONECT OBF 2 CBE HOBF CONECT CBG 4 CBE OBH CBI HBG CONECT OBH 2 CBG HOBH CONECT CBI 4 CBG NBJ HBI HBIA CONECT NBJ 3 CBI CBK CBT CONECT CBK 3 NBJ NBL CBR CONECT NBL 2 CBK CBM CONECT CBM 3 NBL OBN NBO CONECT OBN 1 CBM CONECT NBO 3 CBM CBP HNBO CONECT CBP 3 NBO OBQ CBR CONECT OBQ 1 CBP CONECT CBR 4 CBK CBP NBS CBZ CONECT NBS 3 CBR CBU CCB CONECT CBT 3 NBJ CBU CBV CONECT CBU 3 NBS CBT CBW CONECT CBV 3 CBT CCE HBV CONECT CBW 3 CBU CBX HBW CONECT CBX 3 CBW CBY CCE CONECT CBY 4 CBX HBY HBYA HBYB CONECT CBZ 4 CAB CBR CCA HBZ CONECT CCA 4 CBZ CCB HCA HCAA CONECT CCB 4 NBS CCA OCC HCB CONECT OCC 2 CCB HOCC CONECT CCD 4 CCE HCD HCDA HCDB CONECT CCE 3 CBV CBX CCD CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOAB 1 OAB CONECT HAL 1 CAL CONECT HNAO 1 NAO CONECT HNAA 1 NAO CONECT HAR 1 CAR CONECT HOAZ 1 OAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HOBD 1 OBD CONECT HBE 1 CBE CONECT HOBF 1 OBF CONECT HBG 1 CBG CONECT HOBH 1 OBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HNBO 1 NBO CONECT HBV 1 CBV CONECT HBW 1 CBW CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HBYB 1 CBY CONECT HBZ 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCB 1 CCB CONECT HOCC 1 OCC CONECT HCD 1 CCD CONECT HCDA 1 CCD CONECT HCDB 1 CCD END HET 2PF 106 HETNAM 2PF [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 2PF etrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy- HETNAM 3 2PF 5-[(1R,3R,3aS)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-(pe HETNAM 4 2PF ntafluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[ HETNAM 5 2PF 2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate FORMUL 2PF C36 H38 F5 N9 O16 P2 RESIDUE 2PG 18 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 O1P H2 CONECT C3 4 C2 O3 H31 H32 CONECT P 4 O1P O2P O3P O4P CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 C3 H3 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 CONECT H3 1 O3 CONECT HOP3 1 O3P CONECT HOP4 1 O4P END HET 2PG 18 HETNAM 2PG 2-PHOSPHOGLYCERIC ACID FORMUL 2PG C3 H7 O7 P1 RESIDUE 2PH 33 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C11 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C10 HN4 CONECT N5 2 C6 C10 CONECT C6 3 N5 N6 N7 CONECT N6 3 C6 HN61 HN62 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 N5 C9 CONECT C11 4 C2 O4 H111 H112 CONECT O4 2 C11 P1 CONECT P1 4 O4 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 P2 CONECT P2 4 O3P O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HOP2 1 O2P CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET 2PH 33 HETNAM 2PH [7,8-DIHYDRO-PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE FORMUL 2PH C7 H11 N5 O8 P2 RESIDUE 2PI 19 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG HD1 HD2 HD3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD END HET 2PI 19 HETNAM 2PI 2-AMINO-PENTANOIC ACID FORMUL 2PI C5 H11 N1 O2 RESIDUE 2PK 25 CONECT OAB 1 CAN CONECT CAN 3 OAB NAI CAO CONECT NAI 2 CAN CAM CONECT CAM 3 NAI NAA SAJ CONECT NAA 3 CAM H1 H2 CONECT SAJ 3 CAM CAO H10 CONECT CAO 3 CAN SAJ CAD CONECT CAD 4 CAO CAL H3 H4 CONECT CAL 3 CAD CAG CAH CONECT CAG 3 CAL CAE H5 CONECT CAE 3 CAG CAK H6 CONECT CAK 3 CAE OAC CAF CONECT OAC 2 CAK H7 CONECT CAF 3 CAK CAH H8 CONECT CAH 3 CAL CAF H9 CONECT H1 1 NAA CONECT H2 1 NAA CONECT H3 1 CAD CONECT H4 1 CAD CONECT H5 1 CAG CONECT H6 1 CAE CONECT H7 1 OAC CONECT H8 1 CAF CONECT H9 1 CAH CONECT H10 1 SAJ END HET 2PK 25 HETNAM 2PK 2-amino-5-(4-hydroxybenzyl)-4H-1lambda~4~,3-thiazol-4-o HETNAM 2 2PK ne FORMUL 2PK C10 H10 N2 O2 S1 RESIDUE 2PL 14 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1 O1P H21 H22 CONECT P 4 O1P O2P O3P O4P CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H12 1 O12 CONECT HOP3 1 O3P CONECT HOP4 1 O4P END HET 2PL 14 HETNAM 2PL PHOSPHOGLYCOLIC ACID FORMUL 2PL C2 H5 O6 P1 RESIDUE 2PM 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 O1 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O1 2 C7 C14 CONECT C14 4 O1 C15 H141 H142 CONECT C15 4 C14 N1 H151 H152 CONECT N1 3 C15 C16 C17 CONECT C16 4 N1 H161 H162 H163 CONECT C17 4 N1 H171 H172 H173 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 2PM 40 HETSYN 2PM DIPHENHYDRAMINE, ANTISTOMINUM, BENZHYDRAMINE HETNAM 2PM N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE FORMUL 2PM C17 H21 N1 O1 RESIDUE 2PN 14 CONECT P1 4 O1 O2 O3 N1 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT N1 3 P1 P2 HN1 CONECT P2 4 N1 O4 O5 O6 CONECT O4 1 P2 CONECT O5 2 P2 HO5 CONECT O6 2 P2 HO6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET 2PN 14 HETNAM 2PN IMIDODIPHOSPHORIC ACID FORMUL 2PN H5 N1 O6 P2 RESIDUE 2PO 5 CONECT P 4 O1P O2P O3P HP CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 1 P CONECT HP 1 P END HET 2PO 5 HETNAM 2PO PHOSPHONATE FORMUL 2PO H1 O3 P1 2- RESIDUE 2PP 26 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 C1' H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C1' 4 C2 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO2 1 O2 END HET 2PP 26 HETNAM 2PP 2-PROPYL-PENTANOIC ACID FORMUL 2PP C8 H16 O2 RESIDUE 2PQ 85 CONECT CAB 3 CAC CAA HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAB CAF CAJ CONECT CAJ 3 CAA CAK CAI CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAG HAL CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAI CAG HAH CONECT CAG 3 CAL CAH CBP CONECT CBP 3 CAG OBQ CAP CONECT OBQ 1 CBP CONECT CAP 3 CBP CAO CAQ CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAO CBM CAM CONECT CBM 4 CAN CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN HBO HBOA HBOB CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAM HAR CONECT CAM 3 CAN CAR OBL CONECT OBL 2 CAM CBK CONECT CBK 4 OBL CBJ HBK HBKA CONECT CBJ 4 CBK CBI HBJ HBJA CONECT CBI 4 CBJ NAX HBI HBIA CONECT NAX 3 CBI CAY CAW CONECT CAY 4 NAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CAV HBA HBAA CONECT CAV 3 CBA CAW CAU CONECT CAW 3 NAX CAV CBH CONECT CBH 3 CAW CAT HBH CONECT CAT 3 CBH CAS HAT CONECT CAS 3 CAT CAU HAS CONECT CAU 3 CAV CAS OBE CONECT OBE 2 CAU CBD CONECT CBD 4 OBE CBF CBG CBB CONECT CBF 4 CBD HBF HBFA HBFB CONECT CBG 4 CBD HBG HBGA HBGB CONECT CBB 3 CBD OBR OBC CONECT OBR 1 CBB CONECT OBC 2 CBB HOBC CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAO 1 CAO CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBOB 1 CBO CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBH 1 CBH CONECT HAT 1 CAT CONECT HAS 1 CAS CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBFB 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBGB 1 CBG CONECT HOBC 1 OBC END HET 2PQ 85 HETNAM 2PQ 2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]pro HETNAM 2 2PQ pyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropa HETNAM 3 2PQ noic acid FORMUL 2PQ C38 H41 N1 O5 RESIDUE 2PR 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 2PR 36 HETSYN 2PR 2-AMINOPURINE-2'-DEOXYRIBO-5'-MONOPHOSPHATE HETNAM 2PR 2-AMINO-9-[2-DEOXYRIBOFURANOSYL]-9H-PURINE-5'-MONOPHOSP HETNAM 2 2PR HATE FORMUL 2PR C10 H14 N5 O6 P1 RESIDUE 2PS 43 CONECT C1 4 C9 C2 H11 H12 CONECT C9 4 C1 C32 N10 H91 CONECT C32 4 C9 C33 H321 H322 CONECT C33 4 C32 S34 H331 H332 CONECT S34 4 C33 O37 O36 O35 CONECT O37 1 S34 CONECT O36 1 S34 CONECT O35 2 S34 C36 CONECT N10 3 C9 H10 H2 CONECT C2 4 C1 C3 H21A H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT C36 3 O35 C37 C41 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C36 C40 H411 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H91 1 C9 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H10 1 N10 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 CONECT H2 1 N10 END HET 2PS 43 HETNAM 2PS phenyl (3S)-3-amino-5-phenylpentane-1-sulfonate FORMUL 2PS C17 H21 N1 O3 S1 RESIDUE 2PT 58 CONECT S 2 C7 PT CONECT N6 3 C7 C8 C23 CONECT N7 3 C7 C24 H7N CONECT N8 3 C9 C10 H8 CONECT N9 3 C16 C17 H9 CONECT C7 4 S N6 N7 H7 CONECT C8 4 N6 C9 H81 H82 CONECT C9 4 N8 C8 H91 H92 CONECT C10 3 N8 C11 C22 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N9 C11 C15 CONECT C17 3 N9 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C10 C17 C21 CONECT C23 4 N6 H231 H232 H233 CONECT C24 4 N7 H241 H242 H243 CONECT C5 4 C6 N4 H51 H52 CONECT C6 4 C5 N5 H61 H62 CONECT N5 4 C6 PT HN51 HN52 CONECT PT 3 S N5 N4 CONECT N4 4 C5 PT H41 H42 CONECT H7N 1 N7 CONECT H8 1 N8 CONECT H9 1 N9 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN51 1 N5 CONECT H41 1 N4 CONECT HN52 1 N5 CONECT H42 1 N4 END HET 2PT 58 HETNAM 2PT 1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-DIMETHYLTHIOUREA-PLA HETNAM 2 2PT TINUM(II)-ETHANE-1,2-DIAMINE FORMUL 2PT C20 H30 N6 Pt1 S1 3+ RESIDUE 2PU 49 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 N5 C6 H2 CONECT C3 3 C1 C7 C8 CONECT C4 3 C1 C9 N10 CONECT N5 3 C2 C7 C11 CONECT C6 4 C2 C12 H61 H62 CONECT C7 3 C3 N5 O13 CONECT C8 3 C3 C14 H8 CONECT C9 3 C4 C14 H9 CONECT N10 3 C4 C15 H10 CONECT C11 4 N5 C12 H111 H112 CONECT C12 4 C6 C11 H121 H122 CONECT O13 1 C7 CONECT C14 3 C8 C9 H14 CONECT C15 3 N10 N16 O17 CONECT N16 3 C15 C18 H16 CONECT O17 1 C15 CONECT C18 3 N16 C19 N20 CONECT C19 3 C18 C21 H19 CONECT N20 2 C18 N22 CONECT C21 3 C19 N22 C23 CONECT N22 3 N20 C21 H22 CONECT C23 4 C21 C24 N25 H23 CONECT C24 4 C23 C26 H241 H242 CONECT N25 3 C23 C27 H25 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 N25 C26 H271 H272 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 END HET 2PU 49 HETSYN 2PU N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(5-(PYRRO HETSYN 2 2PU LIDIN-2-YL)PYRAZOL-3-YL)UREA HETNAM 2PU 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL- HETNAM 2 2PU 9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA FORMUL 2PU C19 H22 N6 O2 RESIDUE 2PV 26 CONECT OAC 1 CAN CONECT CAN 3 OAC NAI CAO CONECT NAI 2 CAN CAM CONECT CAM 3 NAI NAA SAJ CONECT NAA 3 CAM H1 H2 CONECT SAJ 3 CAM CAO H11 CONECT CAO 3 CAN SAJ CAD CONECT CAD 4 CAO CAL H3 H4 CONECT CAL 3 CAD CAG CAH CONECT CAG 3 CAL CAE H5 CONECT CAE 3 CAG CAK H6 CONECT CAK 3 CAE NAB CAF CONECT NAB 3 CAK H7 H8 CONECT CAF 3 CAK CAH H9 CONECT CAH 3 CAL CAF H10 CONECT H1 1 NAA CONECT H2 1 NAA CONECT H3 1 CAD CONECT H4 1 CAD CONECT H5 1 CAG CONECT H6 1 CAE CONECT H7 1 NAB CONECT H8 1 NAB CONECT H9 1 CAF CONECT H10 1 CAH CONECT H11 1 SAJ END HET 2PV 26 HETNAM 2PV 2-amino-5-(4-aminobenzyl)-4H-1lambda~4~,3-thiazol-4-one FORMUL 2PV C10 H11 N3 O1 S1 RESIDUE 2PW 36 CONECT CAA 4 CAK H1 H2 H3 CONECT CAK 4 CAA CAR H4 H5 CONECT CAR 4 CAK CAB NAS H6 CONECT CAB 4 CAR H7 H8 H9 CONECT NAS 3 CAR CAO CAP CONECT CAO 3 NAS OAC CAQ CONECT OAC 1 CAO CONECT CAP 3 NAS SAE SAL CONECT SAE 2 CAP H16 CONECT SAL 3 CAP CAQ H17 CONECT CAQ 3 CAO SAL CAF CONECT CAF 3 CAQ CAN H10 CONECT CAN 3 CAF CAI CAJ CONECT CAI 3 CAN CAG H11 CONECT CAG 3 CAI CAM H12 CONECT CAM 3 CAG OAD CAH CONECT OAD 2 CAM H13 CONECT CAH 3 CAM CAJ H14 CONECT CAJ 3 CAN CAH H15 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAR CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAF CONECT H11 1 CAI CONECT H12 1 CAG CONECT H13 1 OAD CONECT H14 1 CAH CONECT H15 1 CAJ CONECT H16 1 SAE CONECT H17 1 SAL END HET 2PW 36 HETNAM 2PW (5E)-3-[(2R)-butan-2-yl]-5-(4-hydroxybenzylidene)-2-sul HETNAM 2 2PW fanyl-3,5-dihydro-4H-1lambda~4~,3-thiazol-4-one FORMUL 2PW C14 H17 N1 O2 S2 RESIDUE 2PX 63 CONECT O01 1 C02 CONECT C02 3 O01 C03 N15 CONECT C03 4 C02 C04 N14 H1 CONECT C04 4 C03 C05 H2 H3 CONECT C05 3 C04 C06 C09 CONECT C06 3 C05 N07 H4 CONECT N07 3 C06 C08 H5 CONECT C08 3 N07 C09 C13 CONECT C09 3 C05 C08 C10 CONECT C10 3 C09 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C08 C12 H9 CONECT N14 3 C03 H10 H11 CONECT N15 3 C02 C16 H13 CONECT C16 4 N15 C17 C19 H14 CONECT C17 4 C16 C18 H15 H16 CONECT C18 4 C17 N21 H17 H18 CONECT C19 4 C16 C20 H19 H20 CONECT C20 4 C19 N21 H21 H22 CONECT N21 3 C18 C20 C22 CONECT C22 4 N21 C23 H24 H25 CONECT C23 3 C22 C24 C27 CONECT C24 3 C23 N25 H26 CONECT N25 3 C24 C26 H27 CONECT C26 3 N25 C27 C32 CONECT C27 3 C23 C26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H29 H30 H31 CONECT C31 3 C29 C32 H32 CONECT C32 3 C26 C31 H33 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C04 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 N14 CONECT H11 1 N14 CONECT H13 1 N15 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H26 1 C24 CONECT H27 1 N25 CONECT H28 1 C28 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C30 CONECT H32 1 C31 CONECT H33 1 C32 END HET 2PX 63 HETNAM 2PX N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L- HETNAM 2 2PX tryptophanamide FORMUL 2PX C26 H31 N5 O1 RESIDUE 2PY 50 CONECT N1 2 C8 N5 CONECT N3 2 C18 C19 CONECT C4 3 C5 C3 N5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C8 3 N1 C3 H8 CONECT C10 3 C15 C11 H10 CONECT C13 3 C17 C12 C14 CONECT C15 3 C10 C14 H15 CONECT C17 3 C13 C16 C25 CONECT C20 3 C21 C1 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C18 O1 CONECT C24 4 O1 C23 H241 H242 CONECT C1 3 C6 C20 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C8 C2 CONECT N5 3 N1 C4 HN5 CONECT C11 3 C10 C12 H11 CONECT C12 4 C13 C11 N2 H12 CONECT C14 3 C13 C15 H14 CONECT N2 2 C12 C16 CONECT C16 3 C17 N2 H16 CONECT C18 3 N3 C22 H18 CONECT C19 3 N3 C20 H19 CONECT O1 2 C22 C24 CONECT C23 4 C24 C25 N4 H23 CONECT C25 4 C17 C23 H251 H252 CONECT N4 3 C23 HN41 HN42 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H2 1 C2 CONECT HN5 1 N5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 2PY 50 HETNAM 2PY (2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)- HETNAM 2 2PY 7AH-INDOL-3-YL]PROPAN-2-AMINE FORMUL 2PY C23 H21 N5 O1 RESIDUE 2PZ 43 CONECT CAD 3 CAC CAE H1 CONECT CAC 3 CAD CAB H2 CONECT CAB 3 CAC CAA H3 CONECT CAA 3 CAB CAF H4 CONECT CAF 3 CAA CAE CAH CONECT CAE 3 CAD CAF NAG CONECT NAG 3 CAE CAI H5 CONECT CAI 3 NAG CAH H6 CONECT CAH 3 CAF CAI CAJ CONECT CAJ 4 CAH NAK H7 H8 CONECT NAK 3 CAJ CAP CAL CONECT CAP 4 NAK CAO H10 H11 CONECT CAO 4 CAP CAN H12 H13 CONECT CAL 4 NAK CAM H14 H15 CONECT CAM 4 CAL CAN H16 H17 CONECT CAN 4 CAO CAM NAQ H18 CONECT NAQ 3 CAN C H19 CONECT C 3 NAQ O CA CONECT O 1 C CONECT CA 4 C N H20 H21 CONECT N 3 CA H22 H23 CONECT H1 1 CAD CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAA CONECT H5 1 NAG CONECT H6 1 CAI CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAL CONECT H15 1 CAL CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 CAN CONECT H19 1 NAQ CONECT H20 1 CA CONECT H21 1 CA CONECT H22 1 N CONECT H23 1 N END HET 2PZ 43 HETNAM 2PZ N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]glycinamide FORMUL 2PZ C16 H22 N4 O1 RESIDUE 2Q0 36 CONECT CAA 4 CAR H1 H2 H3 CONECT CAR 4 CAA CAB CAK H4 CONECT CAB 4 CAR H5 H6 H7 CONECT CAK 4 CAR NAS H8 H9 CONECT NAS 3 CAK CAO CAP CONECT CAO 3 NAS OAC CAQ CONECT OAC 1 CAO CONECT CAP 3 NAS SAE SAL CONECT SAE 1 CAP CONECT SAL 3 CAP CAQ H17 CONECT CAQ 3 CAO SAL CAF CONECT CAF 4 CAQ CAN H10 H11 CONECT CAN 3 CAF CAI CAJ CONECT CAI 3 CAN CAG H12 CONECT CAG 3 CAI CAM H13 CONECT CAM 3 CAG OAD CAH CONECT OAD 2 CAM H14 CONECT CAH 3 CAM CAJ H15 CONECT CAJ 3 CAN CAH H16 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAR CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAK CONECT H9 1 CAK CONECT H10 1 CAF CONECT H11 1 CAF CONECT H12 1 CAI CONECT H13 1 CAG CONECT H14 1 OAD CONECT H15 1 CAH CONECT H16 1 CAJ CONECT H17 1 SAL END HET 2Q0 36 HETNAM 2Q0 5-(4-hydroxybenzyl)-3-(2-methylpropyl)-2-thioxo-2,3-dih HETNAM 2 2Q0 ydro-4H-1lambda~4~,3-thiazol-4-one FORMUL 2Q0 C14 H17 N1 O2 S2 RESIDUE 2Q2 25 CONECT OAA 1 CAI CONECT CAI 3 OAA OAC CAK CONECT OAC 2 CAI H1 CONECT CAK 4 CAI OAE CAM H2 CONECT OAE 2 CAK H3 CONECT CAM 4 CAK OAG CAL H4 CONECT OAG 2 CAM H5 CONECT CAL 4 CAM OAF CAJ H6 CONECT OAF 2 CAL H7 CONECT CAJ 4 CAL OAD CAH H8 CONECT OAD 2 CAJ H9 CONECT CAH 4 CAJ OAB H10 H11 CONECT OAB 2 CAH H12 CONECT H1 1 OAC CONECT H2 1 CAK CONECT H3 1 OAE CONECT H4 1 CAM CONECT H5 1 OAG CONECT H6 1 CAL CONECT H7 1 OAF CONECT H8 1 CAJ CONECT H9 1 OAD CONECT H10 1 CAH CONECT H11 1 CAH CONECT H12 1 OAB END HET 2Q2 25 HETNAM 2Q2 L-galactonic acid FORMUL 2Q2 C6 H12 O7 RESIDUE 2Q4 65 CONECT CL 1 C6 CONECT C6 3 CL C3 C4 CONECT C3 3 C6 C1 H1 CONECT C4 3 C6 C2 H2 CONECT C2 3 C4 C5 H3 CONECT C5 3 C2 C1 C12 CONECT C1 3 C3 C5 H4 CONECT C12 4 C5 C9 O28 C13 CONECT C9 4 C12 C10 H5 H6 CONECT O28 2 C12 H7 CONECT C13 4 C12 C14 C15 C11 CONECT C14 4 C13 H8 H9 H10 CONECT C15 4 C13 H11 H12 H13 CONECT C11 4 C13 N24 H14 H15 CONECT N24 3 C11 C10 C7 CONECT C10 4 C9 N24 H16 H17 CONECT C7 3 N24 O26 C21 CONECT O26 1 C7 CONECT C21 4 C7 C22 N25 H18 CONECT C22 4 C21 C17 C16 H19 CONECT C17 4 C22 H20 H21 H22 CONECT C16 4 C22 H23 H24 H25 CONECT N25 3 C21 C8 H26 CONECT C8 3 N25 O27 C20 CONECT O27 1 C8 CONECT C20 4 C8 C23 H27 H28 CONECT C23 4 C20 O29 C19 C18 CONECT O29 2 C23 H29 CONECT C19 4 C23 H30 H31 H32 CONECT C18 4 C23 H33 H34 H35 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C2 CONECT H4 1 C1 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 O28 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C17 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 N25 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H29 1 O29 CONECT H30 1 C19 CONECT H31 1 C19 CONECT H32 1 C19 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C18 END HET 2Q4 65 HETNAM 2Q4 N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimeth HETNAM 2 2Q4 ylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3 HETNAM 3 2Q4 -methylbutanamide FORMUL 2Q4 C23 H35 Cl1 N2 O4 RESIDUE 2Q5 43 CONECT OH 2 C2 H1 CONECT C2 4 OH C1 C3 H2 CONECT C1 4 C2 H3 H4 H5 CONECT C3 4 C2 O2 H6 H7 CONECT O2 2 C3 C5 CONECT C5 4 O2 C6 C4 H8 CONECT C6 4 C5 H9 H10 H11 CONECT C4 4 C5 O3 H12 H13 CONECT O3 2 C4 C7 CONECT C7 4 O3 C9 C8 H14 CONECT C9 4 C7 H15 H16 H17 CONECT C8 4 C7 O4 H18 H19 CONECT O4 2 C8 C11 CONECT C11 4 O4 C12 C10 H20 CONECT C12 4 C11 H21 H22 H23 CONECT C10 4 C11 O5 H24 H25 CONECT O5 2 C10 H26 CONECT H1 1 OH CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C7 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C8 CONECT H19 1 C8 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C10 CONECT H25 1 C10 CONECT H26 1 O5 END HET 2Q5 43 HETNAM 2Q5 (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}pro HETNAM 2 2Q5 pyl]oxy}propyl]oxy}propan-1-ol FORMUL 2Q5 C12 H26 O5 RESIDUE 2Q8 51 CONECT O1 1 C18 CONECT C18 3 O1 C19 C4 CONECT C19 4 C18 C1 H1 H2 CONECT C1 4 C19 C20 C C2 CONECT C20 4 C1 H3 H4 H5 CONECT C 4 C1 H6 H7 H8 CONECT C4 3 C18 C5 C3 CONECT C5 3 C4 C16 C6 CONECT C16 4 C5 C15 H9 H10 CONECT C15 4 C16 N2 H11 H12 CONECT N2 3 C15 C17 C14 CONECT C17 4 N2 H14 H15 H16 CONECT C14 4 N2 C6 H17 H18 CONECT C6 3 C5 C14 N CONECT N 3 C6 C3 C7 CONECT C3 3 C4 N C2 CONECT C2 4 C1 C3 H19 H20 CONECT C7 3 N C12 C8 CONECT C12 3 C7 C11 H21 CONECT C11 3 C12 C10 H22 CONECT C10 3 C11 C13 C9 CONECT C13 3 C10 N1 O CONECT N1 3 C13 H23 H24 CONECT O 1 C13 CONECT C9 3 C10 C8 H25 CONECT C8 3 C7 C9 H26 CONECT H1 1 C19 CONECT H2 1 C19 CONECT H3 1 C20 CONECT H4 1 C20 CONECT H5 1 C20 CONECT H6 1 C CONECT H7 1 C CONECT H8 1 C CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C2 CONECT H20 1 C2 CONECT H21 1 C12 CONECT H22 1 C11 CONECT H23 1 N1 CONECT H24 1 N1 CONECT H25 1 C9 CONECT H26 1 C8 END HET 2Q8 51 HETNAM 2Q8 4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-b HETNAM 2 2Q8 eta-carbolin-9-yl)benzamide FORMUL 2Q8 C21 H25 N3 O2 RESIDUE 2Q9 66 CONECT N 3 C3 C1 H1 CONECT C 4 C1 H2 H3 H4 CONECT O1 1 C20 CONECT C20 3 O1 C21 C13 CONECT C21 4 C20 C22 H5 H6 CONECT C22 4 C21 C25 C24 C23 CONECT C25 4 C22 H7 H8 H9 CONECT C24 4 C22 H10 H11 H12 CONECT C23 4 C22 C12 H13 H14 CONECT C12 3 C23 C13 N2 CONECT C13 3 C20 C12 C14 CONECT C14 3 C13 C18 C15 CONECT C18 4 C14 C17 H15 H16 CONECT C17 4 C18 N3 H17 H18 CONECT N3 3 C17 C19 C16 CONECT C19 4 N3 H20 H21 H22 CONECT C16 4 N3 C15 H23 H24 CONECT C15 3 C14 C16 N2 CONECT N2 3 C12 C15 C5 CONECT C5 3 N2 C4 C6 CONECT C4 3 C5 C3 H25 CONECT C6 3 C5 C7 H26 CONECT C7 3 C6 C11 C8 CONECT C11 4 C7 C10 H27 H28 CONECT C10 4 C11 N1 H29 H30 CONECT N1 3 C10 C9 H31 CONECT C9 3 N1 O C8 CONECT O 1 C9 CONECT C8 3 C7 C9 C3 CONECT C3 3 N C4 C8 CONECT C1 4 N C C2 H32 CONECT C2 4 C1 H33 H34 H35 CONECT H1 1 N CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C25 CONECT H8 1 C25 CONECT H9 1 C25 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C4 CONECT H26 1 C6 CONECT H27 1 C11 CONECT H28 1 C11 CONECT H29 1 C10 CONECT H30 1 C10 CONECT H31 1 N1 CONECT H32 1 C1 CONECT H33 1 C2 CONECT H34 1 C2 CONECT H35 1 C2 END HET 2Q9 66 HETNAM 2Q9 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-t HETNAM 2 2Q9 etrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H HETNAM 3 2Q9 -beta-carbolin-5-one FORMUL 2Q9 C26 H34 N4 O2 RESIDUE 2QA 59 CONECT C1 3 C2 C4 C CONECT O1 1 C22 CONECT C2 3 C1 N H1 CONECT C3 3 C4 N C8 CONECT C4 3 C1 C3 C5 CONECT C5 3 C4 C6 O CONECT C6 4 C5 C7 H2 H3 CONECT C22 3 O1 N1 C14 CONECT N1 3 C22 C23 H4 CONECT C23 4 N1 C24 H5 H6 CONECT C24 4 C23 C13 H7 H8 CONECT C13 3 C24 C12 C14 CONECT C12 3 C13 C11 H9 CONECT C14 3 C22 C13 C15 CONECT C15 3 C14 C17 C16 CONECT C17 4 C15 C21 C18 H10 CONECT C21 4 C17 C20 H11 H12 CONECT C20 4 C21 C19 H13 H14 CONECT C19 4 C20 C18 H15 H16 CONECT C18 4 C17 C19 H17 H18 CONECT C16 3 C15 C11 H19 CONECT C11 3 C12 C16 N CONECT N 3 C2 C3 C11 CONECT C8 4 C3 C7 H20 H21 CONECT C7 4 C6 C8 C10 C9 CONECT C10 4 C7 H22 H23 H24 CONECT C9 4 C7 H25 H26 H27 CONECT O 1 C5 CONECT C 4 C1 H28 H29 H30 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 N1 CONECT H5 1 C23 CONECT H6 1 C23 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C12 CONECT H10 1 C17 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C16 CONECT H20 1 C8 CONECT H21 1 C8 CONECT H22 1 C10 CONECT H23 1 C10 CONECT H24 1 C10 CONECT H25 1 C9 CONECT H26 1 C9 CONECT H27 1 C9 CONECT H28 1 C CONECT H29 1 C CONECT H30 1 C END HET 2QA 59 HETNAM 2QA 8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahyd HETNAM 2 2QA ro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one FORMUL 2QA C25 H30 N2 O2 RESIDUE 2QB 20 CONECT NAH 1 NAG CONECT NAG 2 NAH NAF CONECT NAF 2 NAG CAE CONECT CAE 4 NAF C5 H2 H3 CONECT C5 3 CAE C6 C4 CONECT C6 3 C5 N1 H4 CONECT N1 2 C6 C2 CONECT C2 3 N1 CAL N3 CONECT CAL 4 C2 H5 H6 H7 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAA CONECT NAA 3 C4 H8 H9 CONECT H2 1 CAE CONECT H3 1 CAE CONECT H4 1 C6 CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 NAA CONECT H9 1 NAA END HET 2QB 20 HETNAM 2QB 5-(azidomethyl)-2-methylpyrimidin-4-amine FORMUL 2QB C6 H8 N6 RESIDUE 2QC 22 CONECT CAE 3 CAF CAD H1 CONECT CAF 3 CAE CAK H2 CONECT CAK 3 CAF CAL CAJ CONECT CAL 4 CAK NAM H3 H4 CONECT NAM 3 CAL H5 H6 CONECT CAJ 3 CAK CAI H8 CONECT CAI 3 CAJ CAD H9 CONECT CAD 3 CAE CAI CAC CONECT CAC 3 CAD NAB CAH CONECT NAB 2 CAC NAA CONECT NAA 2 NAB SAG CONECT SAG 2 NAA CAH CONECT CAH 3 CAC SAG H11 CONECT H1 1 CAE CONECT H2 1 CAF CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 NAM CONECT H6 1 NAM CONECT H8 1 CAJ CONECT H9 1 CAI CONECT H11 1 CAH END HET 2QC 22 HETNAM 2QC 1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine FORMUL 2QC C9 H9 N3 S1 RESIDUE 2QD 32 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD2 CD1 H8 CONECT CD2 3 CG OAG OAD CONECT OAG 1 CD2 CONECT OAD 2 CD2 H9 CONECT CD1 4 CG CAH H10 H11 CONECT CAH 4 CD1 CAN H12 H13 CONECT CAN 3 CAH OAE NAK CONECT OAE 1 CAN CONECT NAK 3 CAN CAA H14 CONECT CAA 4 NAK H15 H16 H17 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 OAD CONECT H10 1 CD1 CONECT H11 1 CD1 CONECT H12 1 CAH CONECT H13 1 CAH CONECT H14 1 NAK CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAA END HET 2QD 32 HETNAM 2QD (4R)-4-[3-(methylamino)-3-oxopropyl]-L-glutamic acid FORMUL 2QD C9 H16 N2 O5 RESIDUE 2QE 31 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD2 CD1 H8 CONECT CD2 3 CG OAG OAD CONECT OAG 1 CD2 CONECT OAD 2 CD2 H9 CONECT CD1 4 CG CAH H10 H11 CONECT CAH 4 CD1 CAN H12 H13 CONECT CAN 3 CAH OAE OAK CONECT OAE 1 CAN CONECT OAK 2 CAN CAA CONECT CAA 4 OAK H14 H15 H16 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 OAD CONECT H10 1 CD1 CONECT H11 1 CD1 CONECT H12 1 CAH CONECT H13 1 CAH CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA END HET 2QE 31 HETSYN 2QE (4R)-4-(3-methoxy-3-oxopropyl)-L-glutamic acid HETNAM 2QE (2S,4R)-4-(3-Methoxy-3-oxopropyl) glutamic acid FORMUL 2QE C9 H15 N1 O6 RESIDUE 2QF 46 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 N8 H3 CONECT C10 3 C5 N12 O11 CONECT N12 3 C10 C13 H4 CONECT C13 4 N12 C14 H5 H6 CONECT C15 3 C14 C16 H7 CONECT C17 3 C16 C18 S20 CONECT C24 3 C23 C25 H8 CONECT C26 3 C25 C27 H9 CONECT C28 3 C23 C27 H10 CONECT C1 3 C2 C9 H11 CONECT C2 3 C1 C3 H12 CONECT C3 3 C4 C2 N8 CONECT N8 3 C7 C3 C9 CONECT C9 3 C1 N8 H13 CONECT O11 1 C10 CONECT C14 3 C13 C15 C19 CONECT C16 3 C15 C17 H14 CONECT C18 3 C17 C19 H15 CONECT C19 3 C14 C18 H16 CONECT S20 4 C17 O21 O22 C23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 3 C24 C28 S20 CONECT C25 3 C24 C26 F30 CONECT C27 3 C26 C28 F29 CONECT F29 1 C27 CONECT F30 1 C25 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 N12 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C24 CONECT H9 1 C26 CONECT H10 1 C28 CONECT H11 1 C1 CONECT H12 1 C2 CONECT H13 1 C9 CONECT H14 1 C16 CONECT H15 1 C18 CONECT H16 1 C19 END HET 2QF 46 HETNAM 2QF N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7- HETNAM 2 2QF carboxamide FORMUL 2QF C22 H16 F2 N2 O3 S1 RESIDUE 2QG 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 O7 CONECT C8 4 C9 O7 H5 H6 CONECT C9 4 C8 C10 H7 H8 CONECT C10 4 C9 C11 H9 H10 CONECT C11 4 C10 C12 H11 H12 CONECT C12 4 C11 C13 H13 H14 CONECT C13 4 C12 N14 H15 H16 CONECT C15 3 N14 N16 N19 CONECT C17 2 N16 N18 CONECT C20 3 C21 N19 C25 CONECT C21 3 C20 C22 H17 CONECT O7 2 C6 C8 CONECT N14 2 C13 C15 CONECT N16 3 C15 C17 H18 CONECT N18 1 C17 CONECT N19 3 C15 C20 H19 CONECT C22 3 C21 N23 H20 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H21 CONECT C25 3 C20 C24 H22 CONECT CL1 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C21 CONECT H18 1 N16 CONECT H19 1 N19 CONECT H20 1 C22 CONECT H21 1 C24 CONECT H22 1 C25 END HET 2QG 48 HETNAM 2QG 2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguan HETNAM 2 2QG idine FORMUL 2QG C19 H22 Cl1 N5 O1 RESIDUE 2QH 56 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 H7 H8 H9 CONECT C10 4 C4 C11 N18 C22 CONECT C11 3 C10 N12 N16 CONECT N12 2 C11 C13 CONECT C13 4 N12 C14 H10 H11 CONECT C14 4 C13 C15 F20 F21 CONECT C15 4 C14 N16 H12 H13 CONECT N16 3 C11 C15 C17 CONECT C17 3 N16 N18 N19 CONECT N18 2 C10 C17 CONECT N19 3 C17 H14 H15 CONECT F20 1 C14 CONECT F21 1 C14 CONECT C22 3 C10 C23 C27 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 C25 H17 CONECT C25 3 C24 C26 F34 CONECT C26 3 C25 C27 C28 CONECT C27 3 C22 C26 H18 CONECT C28 3 C26 C29 C33 CONECT C29 3 C28 C30 H19 CONECT C30 3 C29 C31 H20 CONECT C31 3 C30 N32 H21 CONECT N32 2 C31 C33 CONECT C33 3 C28 N32 H22 CONECT F34 1 C25 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 N19 CONECT H15 1 N19 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C27 CONECT H19 1 C29 CONECT H20 1 C30 CONECT H21 1 C31 CONECT H22 1 C33 END HET 2QH 56 HETNAM 2QH (8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8 HETNAM 2 2QH -(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1 HETNAM 3 2QH ,5-a]pyrimidin-6-amine FORMUL 2QH C25 H22 F3 N5 O1 RESIDUE 2QJ 39 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C23 O27 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 H4 CONECT C6 3 N5 C7 C11 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 S13 CONECT C10 3 C9 C11 H7 CONECT C11 3 C6 C10 CL1 CONECT CL1 1 C11 CONECT S13 4 C9 O14 O15 C16 CONECT O14 1 S13 CONECT O15 1 S13 CONECT C16 3 S13 C17 C21 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 H9 CONECT C19 3 C18 C20 H10 CONECT C20 3 C19 C21 BR2 CONECT C21 3 C16 C20 H11 CONECT BR2 1 C20 CONECT C23 4 C2 F24 F25 F26 CONECT F24 1 C23 CONECT F25 1 C23 CONECT F26 1 C23 CONECT O27 2 C2 H12 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C21 CONECT H12 1 O27 END HET 2QJ 39 HETNAM 2QJ (2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3 HETNAM 2 2QJ ,3-trifluoro-2-hydroxy-2-methylpropanamide FORMUL 2QJ C16 H12 Br1 Cl1 F3 N1 O4 S1 RESIDUE 2QK 67 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 H4 H5 CONECT C03 4 C02 N04 C30 H6 CONECT N04 3 C03 C05 H7 CONECT C05 3 N04 O06 C07 CONECT O06 1 C05 CONECT C07 3 C05 C08 C29 CONECT C08 3 C07 C09 H8 CONECT C09 3 C08 C10 H9 CONECT C10 3 C09 N11 C28 CONECT N11 3 C10 N12 H10 CONECT N12 2 N11 C13 CONECT C13 3 N12 C14 C28 CONECT C14 3 C13 C15 C27 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 H12 CONECT C17 3 C16 O18 C26 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 C25 H13 CONECT C20 4 C19 C21 H14 H15 CONECT C21 4 C20 N22 H16 H17 CONECT N22 3 C21 C23 C24 CONECT C23 4 N22 H19 H20 H21 CONECT C24 4 N22 C25 H22 H23 CONECT C25 4 C19 C24 H24 H25 CONECT C26 3 C17 C27 H26 CONECT C27 3 C14 C26 H27 CONECT C28 3 C10 C13 C29 CONECT C29 3 C07 C28 H28 CONECT C30 3 C03 C31 C35 CONECT C31 3 C30 C32 H29 CONECT C32 3 C31 C33 H30 CONECT C33 3 C32 C34 H31 CONECT C34 3 C33 C35 H32 CONECT C35 3 C30 C34 CL CONECT CL 1 C35 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C03 CONECT H7 1 N04 CONECT H8 1 C08 CONECT H9 1 C09 CONECT H10 1 N11 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C24 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C29 CONECT H29 1 C31 CONECT H30 1 C32 CONECT H31 1 C33 CONECT H32 1 C34 END HET 2QK 67 HETNAM 2QK N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperi HETNAM 2 2QK din-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide FORMUL 2QK C29 H31 Cl1 N4 O2 RESIDUE 2QL 45 CONECT C14 4 C13 C15 H14 H15 CONECT C13 4 C14 O13 C12 H13 CONECT O13 2 C13 HO13 CONECT C12 4 C13 O12 C11 H12 CONECT O12 2 C12 HO12 CONECT C11 4 C12 O11 C16 H11 CONECT O11 2 C11 HO11 CONECT C16 3 C11 C10 C15 CONECT C10 3 C16 C17 H10 CONECT C17 3 C10 C18 C9 CONECT C18 3 C17 C21 C19 CONECT C9 3 C17 C8 H9 CONECT C8 3 C9 C20 H8 CONECT C20 3 C8 C21 C7 CONECT C21 3 C18 C20 C22 CONECT C7 3 C20 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C22 H5 CONECT C22 3 C21 C5 C23 CONECT C23 3 C22 C4 C24 CONECT C4 3 C23 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C24 H1 CONECT C24 3 C23 C1 C19 CONECT C19 3 C18 C24 C15 CONECT C15 3 C14 C16 C19 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 2QL 45 HETNAM 2QL (11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr HETNAM 2 2QL ]tetraphene-11,12,13-triol FORMUL 2QL C24 H18 O3 RESIDUE 2QM 57 CONECT CAO 3 CAI CBE H1 CONECT CAI 3 CAO CBB H2 CONECT CBB 3 CAI OAG CAJ CONECT OAG 2 CBB H3 CONECT CAJ 3 CBB CAP H4 CONECT CAP 3 CAJ CBE H5 CONECT CBE 3 CAO CAP CBG CONECT CBG 4 CBE CAY NAW H6 CONECT CAY 3 CBG OAF OAB CONECT OAF 1 CAY CONECT OAB 2 CAY H7 CONECT NAW 3 CBG CAZ H8 CONECT CAZ 3 NAW OAC N CONECT OAC 1 CAZ CONECT N 3 CAZ CA H9 CONECT CA 4 N C CB H10 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H11 CONECT CB 4 CA CAR H12 H13 CONECT CAR 4 CB CAQ H14 H15 CONECT CAQ 4 CAR CAS H16 H17 CONECT CAS 4 CAQ NAU H18 H19 CONECT NAU 3 CAS CBA H20 CONECT CBA 3 NAU OAD CBD CONECT OAD 1 CBA CONECT CBD 3 CBA CAM CAN CONECT CAM 3 CBD CAK H21 CONECT CAK 3 CAM CBC H22 CONECT CBC 3 CAK IAH CAL CONECT IAH 1 CBC CONECT CAL 3 CBC CAN H23 CONECT CAN 3 CBD CAL H24 CONECT H1 1 CAO CONECT H2 1 CAI CONECT H3 1 OAG CONECT H4 1 CAJ CONECT H5 1 CAP CONECT H6 1 CBG CONECT H7 1 OAB CONECT H8 1 NAW CONECT H9 1 N CONECT H10 1 CA CONECT H11 1 O CONECT H12 1 CB CONECT H13 1 CB CONECT H14 1 CAR CONECT H15 1 CAR CONECT H16 1 CAQ CONECT H17 1 CAQ CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 NAU CONECT H21 1 CAM CONECT H22 1 CAK CONECT H23 1 CAL CONECT H24 1 CAN END HET 2QM 57 HETNAM 2QM N~2~-{[(S)-carboxy(4-hydroxyphenyl)methyl]carbamoyl}-N~ HETNAM 2 2QM 6~-(4-iodobenzoyl)-L-lysine FORMUL 2QM C22 H24 I1 N3 O7 RESIDUE 2QN 58 CONECT CAN 3 CAL CBE H1 CONECT CAL 3 CAN CBC H2 CONECT CBC 3 CAL IAG CAM CONECT IAG 1 CBC CONECT CAM 3 CBC CAO H3 CONECT CAO 3 CAM CBE H4 CONECT CBE 3 CAN CAO CBB CONECT CBB 3 CBE OAD NAV CONECT OAD 1 CBB CONECT NAV 3 CBB CAR H5 CONECT CAR 4 NAV CAP H6 H7 CONECT CAP 4 CAR CAQ H8 H9 CONECT CAQ 4 CAP CB H10 H11 CONECT CB 4 CAQ CA H12 H13 CONECT CA 4 CB C N H14 CONECT C 3 CA OXT O CONECT OXT 2 C H15 CONECT O 1 C CONECT N 3 CA CBA H16 CONECT CBA 3 N OAC NAX CONECT OAC 1 CBA CONECT NAX 3 CBA CBG H17 CONECT CBG 4 NAX CAZ CAT H18 CONECT CAZ 3 CBG OAF OAB CONECT OAF 1 CAZ CONECT OAB 2 CAZ H19 CONECT CAT 4 CBG CBD H20 H21 CONECT CBD 3 CAT CAJ CAK CONECT CAJ 3 CBD CAH H22 CONECT CAH 3 CAJ NAU H23 CONECT NAU 2 CAH CAI CONECT CAI 3 NAU CAK H24 CONECT CAK 3 CBD CAI H25 CONECT H1 1 CAN CONECT H2 1 CAL CONECT H3 1 CAM CONECT H4 1 CAO CONECT H5 1 NAV CONECT H6 1 CAR CONECT H7 1 CAR CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CB CONECT H13 1 CB CONECT H14 1 CA CONECT H15 1 OXT CONECT H16 1 N CONECT H17 1 NAX CONECT H18 1 CBG CONECT H19 1 OAB CONECT H20 1 CAT CONECT H21 1 CAT CONECT H22 1 CAJ CONECT H23 1 CAH CONECT H24 1 CAI CONECT H25 1 CAK END HET 2QN 58 HETNAM 2QN N~2~-{[(1S)-1-carboxy-2-(pyridin-4-yl)ethyl]carbamoyl}- HETNAM 2 2QN N~6~-(4-iodobenzoyl)-L-lysine FORMUL 2QN C22 H25 I1 N4 O6 RESIDUE 2QO 37 CONECT C01 3 C02 H1 H2 CONECT C02 3 C01 C03 H3 CONECT C03 4 C02 C04 H4 H5 CONECT C04 3 C03 C05 C21 CONECT C05 3 C04 C06 H6 CONECT C06 3 C05 C07 H7 CONECT C07 3 C06 C08 H8 CONECT C08 3 C07 C09 C21 CONECT C09 3 C08 C10 C19 CONECT C10 3 C09 C11 H9 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 H14 CONECT C17 3 C11 C18 H15 CONECT C18 3 C17 C19 H16 CONECT C19 3 C09 C18 O20 CONECT O20 2 C19 H17 CONECT C21 3 C04 C08 H18 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C05 CONECT H7 1 C06 CONECT H8 1 C07 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H12 1 C13 CONECT H14 1 O16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 O20 CONECT H18 1 C21 END HET 2QO 37 HETSYN 2QO (E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic HETSYN 2 2QO acid HETNAM 2QO (2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop HETNAM 2 2QO -2-enoic acid FORMUL 2QO C18 H16 O3 RESIDUE 2QP 56 CONECT CAM 3 CAK CBC H1 CONECT CAK 3 CAM CBB H2 CONECT CBB 3 CAK IAG CAL CONECT IAG 1 CBB CONECT CAL 3 CBB CAN H3 CONECT CAN 3 CAL CBC H4 CONECT CBC 3 CAM CAN CBA CONECT CBA 3 CBC OAD NAT CONECT OAD 1 CBA CONECT NAT 3 CBA CAQ H5 CONECT CAQ 4 NAT CAO H6 H7 CONECT CAO 4 CAQ CAP H8 H9 CONECT CAP 4 CAO CB H10 H11 CONECT CB 4 CAP CA H12 H13 CONECT CA 4 CB C N H14 CONECT C 3 CA OXT O CONECT OXT 2 C H15 CONECT O 1 C CONECT N 3 CA CAZ H16 CONECT CAZ 3 N OAC NAV CONECT OAC 1 CAZ CONECT NAV 3 CAZ CBF H17 CONECT CBF 4 NAV CAY CAS H18 CONECT CAY 3 CBF OAF OAB CONECT OAF 1 CAY CONECT OAB 2 CAY H19 CONECT CAS 4 CBF CBD H20 H21 CONECT CBD 3 CAS CAJ OAW CONECT CAJ 3 CBD CAH H22 CONECT CAH 3 CAJ CAI H23 CONECT CAI 3 CAH OAW H24 CONECT OAW 2 CBD CAI CONECT H1 1 CAM CONECT H2 1 CAK CONECT H3 1 CAL CONECT H4 1 CAN CONECT H5 1 NAT CONECT H6 1 CAQ CONECT H7 1 CAQ CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CB CONECT H13 1 CB CONECT H14 1 CA CONECT H15 1 OXT CONECT H16 1 N CONECT H17 1 NAV CONECT H18 1 CBF CONECT H19 1 OAB CONECT H20 1 CAS CONECT H21 1 CAS CONECT H22 1 CAJ CONECT H23 1 CAH CONECT H24 1 CAI END HET 2QP 56 HETNAM 2QP N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~ HETNAM 2 2QP 6~-(4-iodobenzoyl)-L-lysine FORMUL 2QP C21 H24 I1 N3 O7 RESIDUE 2QQ 51 CONECT CAL 3 CAJ CBA H1 CONECT CAJ 3 CAL CAZ H2 CONECT CAZ 3 CAJ IAH CAK CONECT IAH 1 CAZ CONECT CAK 3 CAZ CAM H3 CONECT CAM 3 CAK CBA H4 CONECT CBA 3 CAL CAM CAY CONECT CAY 3 CBA OAE NAS CONECT OAE 1 CAY CONECT NAS 3 CAY CAP H5 CONECT CAP 4 NAS CAN H6 H7 CONECT CAN 4 CAP CAO H8 H9 CONECT CAO 4 CAN CAR H10 H11 CONECT CAR 4 CAO CBC H12 H13 CONECT CBC 4 CAR CAW NAU H14 CONECT CAW 3 CBC OAG OAC CONECT OAG 1 CAW CONECT OAC 2 CAW H15 CONECT NAU 3 CBC CAX H16 CONECT CAX 3 NAU OAD N CONECT OAD 1 CAX CONECT N 3 CAX CA H17 CONECT CA 4 N C CB H18 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H19 CONECT CB 4 CA CAI H20 H21 CONECT CAI 2 CB CAA CONECT CAA 2 CAI H22 CONECT H1 1 CAL CONECT H2 1 CAJ CONECT H3 1 CAK CONECT H4 1 CAM CONECT H5 1 NAS CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAN CONECT H9 1 CAN CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAR CONECT H13 1 CAR CONECT H14 1 CBC CONECT H15 1 OAC CONECT H16 1 NAU CONECT H17 1 N CONECT H18 1 CA CONECT H19 1 O CONECT H20 1 CB CONECT H21 1 CB CONECT H22 1 CAA END HET 2QQ 51 HETNAM 2QQ N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-i HETNAM 2 2QQ odobenzoyl)-L-lysine FORMUL 2QQ C19 H22 I1 N3 O6 RESIDUE 2QR 82 CONECT O01 2 C02 H011 CONECT C02 4 O01 C03 C41 H021 CONECT C03 4 C02 O04 C05 H031 CONECT O04 2 C03 H041 CONECT C05 4 C03 C06 O40 H051 CONECT C06 4 C05 O07 H061 H062 CONECT O07 2 C06 P08 CONECT P08 4 O07 O09 O10 O39 CONECT O09 2 P08 H1 CONECT O10 2 P08 P11 CONECT P11 4 O10 O12 O13 O38 CONECT O12 1 P11 CONECT O13 2 P11 C14 CONECT C14 4 O13 C15 O17 H141 CONECT C15 4 C14 O16 C20 H151 CONECT O16 2 C15 H161 CONECT O17 2 C14 C18 CONECT C18 4 O17 C19 H182 H181 CONECT C19 4 C18 C20 N22 H191 CONECT C20 4 C15 C19 O21 H201 CONECT O21 2 C20 H211 CONECT N22 3 C19 C23 H2 CONECT C23 4 N22 C24 H231 H4 CONECT C24 3 C23 C25 C31 CONECT C25 3 C24 O26 C27 CONECT O26 2 C25 H261 CONECT C27 3 C25 C28 N29 CONECT C28 4 C27 H282 H281 H283 CONECT N29 2 C27 C30 CONECT C30 3 N29 C31 H301 CONECT C31 3 C24 C30 C32 CONECT C32 4 C31 O33 H322 H321 CONECT O33 2 C32 P34 CONECT P34 4 O33 O35 O36 O37 CONECT O35 2 P34 H5 CONECT O36 2 P34 H6 CONECT O37 1 P34 CONECT O38 2 P11 H7 CONECT O39 1 P08 CONECT O40 2 C05 C41 CONECT C41 4 C02 O40 N42 H411 CONECT N42 3 C41 C43 C45 CONECT C43 3 N42 C44 H431 CONECT C44 3 C43 C47 H441 CONECT C45 3 N42 N46 O49 CONECT N46 3 C45 C47 H461 CONECT C47 3 C44 N46 O48 CONECT O48 1 C47 CONECT O49 1 C45 CONECT H011 1 O01 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H041 1 O04 CONECT H051 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H1 1 O09 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 O16 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 O21 CONECT H2 1 N22 CONECT H231 1 C23 CONECT H4 1 C23 CONECT H261 1 O26 CONECT H282 1 C28 CONECT H281 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H5 1 O35 CONECT H6 1 O36 CONECT H7 1 O38 CONECT H411 1 C41 CONECT H431 1 C43 CONECT H441 1 C44 CONECT H461 1 N46 END HET 2QR 82 HETSYN 2QR PLP-UDP-Ara4N HETNAM 2QR (2R,3R,4S,5S)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[ HETNAM 2 2QR (phosphonooxy)methyl]pyridin-4-yl}methyl)amino]tetrahyd HETNAM 3 2QR ro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydr HETNAM 4 2QR opyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl] HETNAM 5 2QR methyl dihydrogen diphosphate FORMUL 2QR C22 H33 N4 O20 P3 RESIDUE 2QS 54 CONECT CAP 4 OAU CBB H1 H2 CONECT OAU 2 CAP CBB CONECT CBB 4 CAP OAU CAQ H3 CONECT CAQ 4 CBB CBD H4 H5 CONECT CBD 4 CAQ CAW NAT H6 CONECT CAW 3 CBD OAF OAB CONECT OAF 2 CAW H7 CONECT OAB 1 CAW CONECT NAT 3 CBD CAX H8 CONECT CAX 3 NAT OAC N CONECT OAC 1 CAX CONECT N 3 CAX CA H9 CONECT CA 4 N C CB H10 CONECT C 3 CA OXT O CONECT OXT 2 C H11 CONECT O 1 C CONECT CB 4 CA CAM H12 H13 CONECT CAM 4 CB CAL H14 H15 CONECT CAL 4 CAM CAN H16 H17 CONECT CAN 4 CAL NAR H18 H19 CONECT NAR 3 CAN CAY H20 CONECT CAY 3 NAR OAD CBA CONECT OAD 1 CAY CONECT CBA 3 CAY CAJ CAK CONECT CAJ 3 CBA CAH H21 CONECT CAH 3 CAJ CAZ H22 CONECT CAZ 3 CAH IAG CAI CONECT IAG 1 CAZ CONECT CAI 3 CAZ CAK H23 CONECT CAK 3 CBA CAI H24 CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CBB CONECT H4 1 CAQ CONECT H5 1 CAQ CONECT H6 1 CBD CONECT H7 1 OAF CONECT H8 1 NAT CONECT H9 1 N CONECT H10 1 CA CONECT H11 1 OXT CONECT H12 1 CB CONECT H13 1 CB CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAL CONECT H17 1 CAL CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 NAR CONECT H21 1 CAJ CONECT H22 1 CAH CONECT H23 1 CAI CONECT H24 1 CAK END HET 2QS 54 HETNAM 2QS (2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carb HETNAM 2 2QS amoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non HETNAM 3 2QS -preferred name) FORMUL 2QS C19 H24 I1 N3 O7 RESIDUE 2QT 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N26 CONECT C4 3 C3 C5 C23 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 N14 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 F13 CONECT C12 3 C7 C11 H6 CONECT N14 3 C9 C15 H7 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 N18 H8 H9 CONECT N18 3 C17 C19 C22 CONECT C19 4 N18 C20 H11 H12 CONECT C20 4 C19 C21 H13 H14 CONECT C21 4 C20 C22 H15 H16 CONECT C22 4 N18 C21 H17 H18 CONECT C23 3 C4 N24 N27 CONECT N24 2 C23 C25 CONECT C25 3 N24 N26 H19 CONECT N26 2 C3 C25 CONECT N27 3 C23 H20 H21 CONECT F13 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 N14 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C25 CONECT H20 1 N27 CONECT H21 1 N27 END HET 2QT 47 HETNAM 2QT N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrol HETNAM 2 2QT idin-1-yl)acetamide FORMUL 2QT C20 H20 F1 N5 O1 RESIDUE 2QU 26 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 C12 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C10 CONECT C6 3 C1 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 H3 CONECT N9 2 C8 C10 CONECT C10 3 C5 N9 N11 CONECT N11 3 C10 H4 H5 CONECT C12 3 C3 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 N15 H7 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 F18 CONECT C17 3 C12 C16 H8 CONECT F18 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 N11 CONECT H5 1 N11 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C17 END HET 2QU 26 HETNAM 2QU 6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine FORMUL 2QU C12 H8 F1 N5 RESIDUE 2QV 28 CONECT CL7 1 C5 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H3 CONECT C5 3 CL7 C4 C6 CONECT C6 3 C1 C5 H4 CONECT C8 3 C3 C9 C13 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 C12 N17 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H7 CONECT C14 3 C12 N15 N18 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 H8 CONECT N17 2 C11 C16 CONECT N18 3 C14 H9 H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C16 CONECT H9 1 N18 CONECT H10 1 N18 END HET 2QV 28 HETNAM 2QV 6-(3-chlorophenyl)quinazolin-4-amine FORMUL 2QV C14 H10 Cl1 N3 RESIDUE 2QY 25 CONECT OH 2 CZ H3 CONECT N 3 CN CA H1 CONECT CN 4 N H82 H83 H84 CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 3 CA CG H85 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 H86 CONECT CD1 3 CG CE1 H87 CONECT CE2 3 CD2 CZ H88 CONECT CE1 3 CD1 CZ H89 CONECT CZ 3 OH CE2 CE1 CONECT H82 1 CN CONECT H83 1 CN CONECT H84 1 CN CONECT H85 1 CB CONECT H86 1 CD2 CONECT H87 1 CD1 CONECT H88 1 CE2 CONECT H89 1 CE1 CONECT H1 1 N CONECT H3 1 OH CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 2QY 25 HETNAM 2QY (2Z)-3-(4-hydroxyphenyl)-2-(methylamino)prop-2-enoic ac HETNAM 2 2QY id FORMUL 2QY C10 H11 N1 O3 RESIDUE 2QZ 23 CONECT N 3 CN1 CN2 CA CONECT CN1 4 N H2 H3 H4 CONECT CN2 4 N H5 H6 H7 CONECT CA 4 N C CB H8 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG1 CG2 H9 CONECT OG1 2 CB H13 CONECT CG2 4 CB H10 H11 H12 CONECT H2 1 CN1 CONECT H3 1 CN1 CONECT H4 1 CN1 CONECT H5 1 CN2 CONECT H6 1 CN2 CONECT H7 1 CN2 CONECT H8 1 CA CONECT H9 1 CB CONECT H10 1 CG2 CONECT H11 1 CG2 CONECT H12 1 CG2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H13 1 OG1 END HET 2QZ 23 HETNAM 2QZ N,N-dimethyl-L-threonine FORMUL 2QZ C6 H13 N1 O3 RESIDUE 2R1 20 CONECT N 3 CA H47 H2 CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 3 CA CG1 CG2 CONECT CG1 4 CB CD OD1 H48 CONECT CD 4 CG1 OD1 H49 H50 CONECT OD1 2 CG1 CD CONECT CG2 4 CB OD2 H51 H52 CONECT OD2 2 CG2 H53 CONECT H47 1 N CONECT H48 1 CG1 CONECT H49 1 CD CONECT H50 1 CD CONECT H51 1 CG2 CONECT H52 1 CG2 CONECT H53 1 OD2 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 2R1 20 HETNAM 2R1 (2E)-2-amino-4-hydroxy-3-[(2R)-oxiran-2-yl]but-2-enoic HETNAM 2 2R1 acid FORMUL 2R1 C6 H9 N1 O4 RESIDUE 2R3 28 CONECT N 3 CA H61 H2 CONECT CA 4 N C CB H62 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OB CG H63 CONECT OB 2 CB H64 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 H65 CONECT CD1 3 CG CE1 H66 CONECT CE2 3 CD2 CZ H1 CONECT CE1 3 CD1 CZ H67 CONECT CZ 3 CE2 CE1 OH CONECT OH 2 CZ CO CONECT CO 4 OH H68 H69 H70 CONECT H61 1 N CONECT H62 1 CA CONECT H63 1 CB CONECT H64 1 OB CONECT H65 1 CD2 CONECT H66 1 CD1 CONECT H67 1 CE1 CONECT H68 1 CO CONECT H69 1 CO CONECT H70 1 CO CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N CONECT H1 1 CE2 END HET 2R3 28 HETNAM 2R3 (betaR)-beta-hydroxy-O-methyl-L-tyrosine FORMUL 2R3 C10 H13 N1 O4 RESIDUE 2R4 49 CONECT O01 1 C02 CONECT C02 3 O01 C03 C30 CONECT C03 3 C02 C04 C21 CONECT C04 3 C03 C05 O22 CONECT C05 3 C04 C06 C19 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H071 CONECT C08 3 C07 C09 H081 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 C14 CONECT C11 3 C06 C10 S12 CONECT S12 2 C11 C13 CONECT C13 3 S12 C14 C18 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C13 C17 H181 CONECT C19 3 C05 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C03 C20 H211 CONECT O22 2 C04 C23 CONECT C23 3 O22 N24 C30 CONECT N24 3 C23 C25 C29 CONECT C25 4 N24 C26 H252 H251 CONECT C26 4 C25 O27 H261 H262 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H282 H281 CONECT C29 4 N24 C28 H291 H292 CONECT C30 3 C02 C23 H301 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H282 1 C28 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 END HET 2R4 49 HETSYN 2R4 NU7441 HETNAM 2R4 8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chr HETNAM 2 2R4 omen-4-one FORMUL 2R4 C25 H19 N1 O3 S1 RESIDUE 2R5 69 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 C03 C37 CONECT C03 3 C02 N04 N19 CONECT N04 3 C03 C05 H4 CONECT C05 3 N04 C06 C10 CONECT C06 3 C05 C07 H5 CONECT C07 3 C06 C08 H6 CONECT C08 3 C07 C09 H7 CONECT C09 3 C08 C10 S11 CONECT C10 3 C05 C09 H8 CONECT S11 4 C09 O12 O13 N14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT N14 3 S11 C15 H9 CONECT C15 4 N14 C16 C17 C18 CONECT C16 4 C15 H10 H11 H12 CONECT C17 4 C15 H13 H14 H15 CONECT C18 4 C15 H16 H17 H18 CONECT N19 2 C03 C20 CONECT C20 3 N19 N21 N36 CONECT N21 3 C20 C22 H19 CONECT C22 3 N21 C23 C35 CONECT C23 3 C22 C24 H20 CONECT C24 3 C23 C25 H21 CONECT C25 3 C24 O26 C34 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H22 H23 CONECT C28 4 C27 N29 H24 H25 CONECT N29 3 C28 C30 C33 CONECT C30 3 N29 C31 H26 CONECT C31 3 C30 C32 H27 CONECT C32 3 C31 C33 H28 CONECT C33 3 N29 C32 H29 CONECT C34 3 C25 C35 H30 CONECT C35 3 C22 C34 H31 CONECT N36 2 C20 C37 CONECT C37 3 C02 N36 H32 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 N04 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C10 CONECT H9 1 N14 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 N21 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C30 CONECT H27 1 C31 CONECT H28 1 C32 CONECT H29 1 C33 CONECT H30 1 C34 CONECT H31 1 C35 CONECT H32 1 C37 END HET 2R5 69 HETSYN 2R5 TG101348 HETNAM 2R5 N-tert-butyl-3-{[5-methyl-2-({4-[2-(1H-pyrrol-1-yl)etho HETNAM 2 2R5 xy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide FORMUL 2R5 C27 H32 N6 O3 S1 RESIDUE 2R6 58 CONECT O1 1 C21 CONECT C21 3 O1 N1 C14 CONECT N1 3 C21 C22 H1 CONECT C22 4 N1 C23 H2 H3 CONECT C23 4 C22 C13 H4 H5 CONECT C13 3 C23 C12 C14 CONECT C12 3 C13 C11 H6 CONECT C14 3 C21 C13 C15 CONECT C15 3 C14 C17 C16 CONECT C17 4 C15 C18 H7 H8 CONECT C18 4 C17 C20 C19 H9 CONECT C20 4 C18 H10 H11 H12 CONECT C19 4 C18 H13 H14 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 N CONECT N 3 C11 C2 C3 CONECT C2 3 N C1 H17 CONECT C3 3 N C8 C4 CONECT C8 4 C3 C7 H18 H19 CONECT C7 4 C8 C10 C9 C6 CONECT C10 4 C7 H20 H21 H22 CONECT C9 4 C7 H23 H24 H25 CONECT C6 4 C7 C5 H26 H27 CONECT C5 3 C6 O C4 CONECT O 1 C5 CONECT C4 3 C3 C5 C1 CONECT C1 3 C2 C4 C CONECT C 4 C1 H28 H29 H30 CONECT H1 1 N1 CONECT H2 1 C22 CONECT H3 1 C22 CONECT H4 1 C23 CONECT H5 1 C23 CONECT H6 1 C12 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C16 CONECT H17 1 C2 CONECT H18 1 C8 CONECT H19 1 C8 CONECT H20 1 C10 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C9 CONECT H24 1 C9 CONECT H25 1 C9 CONECT H26 1 C6 CONECT H27 1 C6 CONECT H28 1 C CONECT H29 1 C CONECT H30 1 C END HET 2R6 58 HETNAM 2R6 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tet HETNAM 2 2R6 rahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one FORMUL 2R6 C24 H30 N2 O2 RESIDUE 2R7 50 CONECT CAP 4 CAQ CBB H1 H2 CONECT CAQ 4 CAP CBB H3 H4 CONECT CBB 4 CAP CAQ CAV NAT CONECT CAV 3 CBB OAF OAB CONECT OAF 1 CAV CONECT OAB 2 CAV H5 CONECT NAT 3 CBB CAW H6 CONECT CAW 3 NAT OAC N CONECT OAC 1 CAW CONECT N 3 CAW CA H7 CONECT CA 4 N C CB H8 CONECT C 3 CA OXT O CONECT OXT 2 C H9 CONECT O 1 C CONECT CB 4 CA CAM H10 H11 CONECT CAM 4 CB CAL H12 H13 CONECT CAL 4 CAM CAN H14 H15 CONECT CAN 4 CAL NAR H16 H17 CONECT NAR 3 CAN CAX H18 CONECT CAX 3 NAR OAD CAZ CONECT OAD 1 CAX CONECT CAZ 3 CAX CAJ CAK CONECT CAJ 3 CAZ CAH H19 CONECT CAH 3 CAJ CAY H20 CONECT CAY 3 CAH IAG CAI CONECT IAG 1 CAY CONECT CAI 3 CAY CAK H21 CONECT CAK 3 CAZ CAI H22 CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAQ CONECT H4 1 CAQ CONECT H5 1 OAB CONECT H6 1 NAT CONECT H7 1 N CONECT H8 1 CA CONECT H9 1 OXT CONECT H10 1 CB CONECT H11 1 CB CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAL CONECT H15 1 CAL CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 NAR CONECT H19 1 CAJ CONECT H20 1 CAH CONECT H21 1 CAI CONECT H22 1 CAK END HET 2R7 50 HETNAM 2R7 N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenz HETNAM 2 2R7 oyl)-L-lysine FORMUL 2R7 C18 H22 I1 N3 O6 RESIDUE 2R8 97 CONECT C1 4 C2 C7 N5 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 O6 H4 CONECT C7 3 C1 O8 N9 CONECT C10 3 C15 O6 N11 CONECT C12 3 C13 N11 H5 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 C30 CONECT C15 3 C10 C14 C33 CONECT C16 4 C19 N9 C17 C18 CONECT C19 3 C16 N23 O22 CONECT C20 3 C21 C17 H7 CONECT C21 3 C20 H8 H9 CONECT N23 3 C19 S24 H10 CONECT C27 4 S24 C28 C29 H11 CONECT C30 3 C14 C31 H12 CONECT C31 3 C30 C32 O49 CONECT C32 3 C31 C33 H13 CONECT C33 3 C15 C32 H14 CONECT C34 3 N5 O35 C36 CONECT C4 4 C3 N5 H15 H16 CONECT N5 3 C1 C34 C4 CONECT O6 2 C3 C10 CONECT O8 1 C7 CONECT N9 3 C7 C16 H17 CONECT N11 2 C10 C12 CONECT C17 4 C16 C20 C18 H18 CONECT C18 4 C16 C17 H19 H20 CONECT O22 1 C19 CONECT S24 4 N23 C27 O25 O26 CONECT O25 1 S24 CONECT O26 1 S24 CONECT C28 4 C27 C29 H21 H22 CONECT C29 4 C27 C28 H23 H24 CONECT O35 1 C34 CONECT C36 4 C34 C37 N41 H25 CONECT C37 4 C36 C38 C39 C40 CONECT C38 4 C37 H26 H27 H28 CONECT C39 4 C37 H29 H30 H31 CONECT C40 4 C37 H32 H33 H34 CONECT N41 3 C36 C42 H35 CONECT C42 3 N41 O43 O44 CONECT O43 1 C42 CONECT O44 2 C42 C45 CONECT C45 4 O44 C46 C47 C48 CONECT C46 4 C45 H36 H37 H38 CONECT C47 4 C45 H39 H40 H41 CONECT C48 4 C45 H42 H43 H44 CONECT O49 2 C31 C50 CONECT C50 4 O49 H45 H46 H47 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C20 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 N23 CONECT H11 1 C27 CONECT H12 1 C30 CONECT H13 1 C32 CONECT H14 1 C33 CONECT H15 1 C4 CONECT H16 1 C4 CONECT H17 1 N9 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C36 CONECT H26 1 C38 CONECT H27 1 C38 CONECT H28 1 C38 CONECT H29 1 C39 CONECT H30 1 C39 CONECT H31 1 C39 CONECT H32 1 C40 CONECT H33 1 C40 CONECT H34 1 C40 CONECT H35 1 N41 CONECT H36 1 C46 CONECT H37 1 C46 CONECT H38 1 C46 CONECT H39 1 C47 CONECT H40 1 C47 CONECT H41 1 C47 CONECT H42 1 C48 CONECT H43 1 C48 CONECT H44 1 C48 CONECT H45 1 C50 CONECT H46 1 C50 CONECT H47 1 C50 END HET 2R8 97 HETNAM 2R8 N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S HETNAM 2 2R8 )-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcycloprop HETNAM 3 2R8 yl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide FORMUL 2R8 C35 H47 N5 O9 S1 RESIDUE 2R9 97 CONECT C1 4 C2 C7 N5 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 O6 H4 CONECT C7 3 C1 O8 N9 CONECT C10 3 C15 O6 N11 CONECT C12 3 C13 N11 H5 CONECT C13 3 C12 C14 O49 CONECT C14 3 C13 C15 C30 CONECT C15 3 C10 C14 C33 CONECT C16 4 C19 N9 C17 C18 CONECT C19 3 C16 N23 O22 CONECT C20 3 C21 C17 H6 CONECT C21 3 C20 H7 H8 CONECT N23 3 C19 S24 H9 CONECT C27 4 S24 C28 C29 H10 CONECT C30 3 C14 C31 H11 CONECT C31 3 C30 C32 H12 CONECT C32 3 C31 C33 CL1 CONECT C33 3 C15 C32 H13 CONECT C34 3 N5 O35 C36 CONECT C4 4 C3 N5 H14 H15 CONECT N5 3 C1 C34 C4 CONECT O6 2 C3 C10 CONECT O8 1 C7 CONECT N9 3 C7 C16 H16 CONECT N11 2 C10 C12 CONECT C17 4 C16 C20 C18 H17 CONECT C18 4 C16 C17 H18 H19 CONECT O22 1 C19 CONECT S24 4 N23 C27 O25 O26 CONECT O25 1 S24 CONECT O26 1 S24 CONECT C28 4 C27 C29 H20 H21 CONECT C29 4 C27 C28 H22 H23 CONECT O35 1 C34 CONECT C36 4 C34 C37 N41 H24 CONECT C37 4 C36 C38 C39 C40 CONECT C38 4 C37 H25 H26 H27 CONECT C39 4 C37 H28 H29 H30 CONECT C40 4 C37 H31 H32 H33 CONECT N41 3 C36 C42 H34 CONECT C42 3 N41 O43 O44 CONECT O43 1 C42 CONECT O44 2 C42 C45 CONECT C45 4 O44 C46 C47 C48 CONECT C46 4 C45 H35 H36 H37 CONECT C47 4 C45 H38 H39 H40 CONECT C48 4 C45 H41 H42 H43 CONECT O49 2 C13 C50 CONECT C50 4 O49 H44 H45 H46 CONECT CL1 1 C32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C12 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 N23 CONECT H10 1 C27 CONECT H11 1 C30 CONECT H12 1 C31 CONECT H13 1 C33 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 N9 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 C29 CONECT H24 1 C36 CONECT H25 1 C38 CONECT H26 1 C38 CONECT H27 1 C38 CONECT H28 1 C39 CONECT H29 1 C39 CONECT H30 1 C39 CONECT H31 1 C40 CONECT H32 1 C40 CONECT H33 1 C40 CONECT H34 1 N41 CONECT H35 1 C46 CONECT H36 1 C46 CONECT H37 1 C46 CONECT H38 1 C47 CONECT H39 1 C47 CONECT H40 1 C47 CONECT H41 1 C48 CONECT H42 1 C48 CONECT H43 1 C48 CONECT H44 1 C50 CONECT H45 1 C50 CONECT H46 1 C50 END HET 2R9 97 HETNAM 2R9 N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chl HETNAM 2 2R9 oro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclo HETNAM 3 2R9 propylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-proli HETNAM 4 2R9 namide FORMUL 2R9 C35 H46 Cl1 N5 O9 S1 RESIDUE 2RA 15 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA NG HB1 HB2 CONECT NG 3 CB HG1 HG2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 NG CONECT HG2 1 NG CONECT HXT 1 OXT END HET 2RA 15 HETSYN 2RA diaminopropanoic acid HETNAM 2RA 3-amino-D-alanine FORMUL 2RA C3 H8 N2 O2 RESIDUE 2RB 35 CONECT CAA 4 OAO HAA HAAA HAAB CONECT OAO 2 CAA CAR CONECT CAR 3 OAO CAI CAH CONECT CAI 3 CAR CAK HAI CONECT CAK 3 CAI CAV HAK CONECT CAH 3 CAR CAJ HAH CONECT CAJ 3 CAH CAV HAJ CONECT CAV 3 CAK CAJ CAP CONECT CAP 3 CAV OAB NAN CONECT OAB 1 CAP CONECT NAN 3 CAP NAM HNAN CONECT NAM 2 NAN CAG CONECT CAG 3 NAM CAS HAG CONECT CAS 3 CAG CAL CAU CONECT CAL 3 CAS CAQ HAL CONECT CAQ 3 CAL BRAE CAT CONECT BRAE 1 CAQ CONECT CAT 3 CAQ OAC CAW CONECT OAC 2 CAT HOAC CONECT CAW 3 CAT BRAF CAU CONECT BRAF 1 CAW CONECT CAU 3 CAS CAW OAD CONECT OAD 2 CAU HOAD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HNAN 1 NAN CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HOAC 1 OAC CONECT HOAD 1 OAD END HET 2RB 35 HETNAM 2RB N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]- HETNAM 2 2RB 4-methoxybenzohydrazide FORMUL 2RB C15 H12 Br2 N2 O4 RESIDUE 2RC 66 CONECT F01 1 C02 CONECT C02 3 F01 C03 C07 CONECT C03 3 C02 N04 H031 CONECT N04 2 C03 C05 CONECT C05 3 N04 N06 N28 CONECT N06 2 C05 C07 CONECT C07 3 C02 N06 N08 CONECT N08 3 C07 C09 H081 CONECT C09 3 N08 N10 C19 CONECT N10 2 C09 C11 CONECT C11 3 N10 N12 C17 CONECT N12 3 C11 C13 C22 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 O16 C20 C21 CONECT O16 2 C15 C17 CONECT C17 3 C11 O16 C18 CONECT C18 3 C17 C19 H181 CONECT C19 3 C09 C18 H191 CONECT C20 4 C15 H203 H202 H201 CONECT C21 4 C15 H212 H213 H211 CONECT C22 4 N12 O23 H222 H221 CONECT O23 2 C22 P24 CONECT P24 4 O23 O25 O26 O27 CONECT O25 2 P24 H1 CONECT O26 1 P24 CONECT O27 2 P24 H2 CONECT N28 3 C05 C29 H281 CONECT C29 3 N28 C30 C40 CONECT C30 3 C29 C31 H301 CONECT C31 3 C30 O32 C34 CONECT O32 2 C31 C33 CONECT C33 4 O32 H333 H331 H332 CONECT C34 3 C31 O35 C37 CONECT O35 2 C34 C36 CONECT C36 4 O35 H363 H362 H361 CONECT C37 3 C34 O38 C40 CONECT O38 2 C37 C39 CONECT C39 4 O38 H391 H392 H393 CONECT C40 3 C29 C37 H401 CONECT H031 1 C03 CONECT H081 1 N08 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H203 1 C20 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H1 1 O25 CONECT H2 1 O27 CONECT H281 1 N28 CONECT H301 1 C30 CONECT H333 1 C33 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H363 1 C36 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 END HET 2RC 66 HETSYN 2RC Fostamatinib HETNAM 2RC [6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidi HETNAM 2 2RC n-4-yl}amino)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-pyrido[ HETNAM 3 2RC 3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate FORMUL 2RC C23 H26 F1 N6 O9 P1 RESIDUE 2RD 48 CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT CAD 4 CAA CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM SAR HAN1 HAN2 CONECT SAR 2 CAN CAU CONECT CAU 3 SAR NAQ CAT CONECT NAQ 3 CAU NAO HNAQ CONECT NAO 2 NAQ NAP CONECT NAP 2 NAO CAT CONECT CAT 3 CAU NAP CAS CONECT CAS 3 CAT OAC OAB CONECT OAC 1 CAS CONECT OAB 2 CAS HOAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HNAQ 1 NAQ CONECT HOAB 1 OAB END HET 2RD 48 HETSYN 2RD 4-carboxy-5-dodecylsulfanyl-1,2,3-triazole HETNAM 2RD 5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid FORMUL 2RD C15 H27 N3 O2 S1 RESIDUE 2RE 39 CONECT F01 1 C02 CONECT C02 3 F01 C03 C25 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 C24 CONECT C06 3 C05 C07 N23 CONECT C07 3 C06 C08 N14 CONECT C08 3 C07 C09 C13 CONECT C09 3 C08 C10 H3 CONECT C10 3 C09 N11 H4 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H5 CONECT C13 3 C08 C12 H6 CONECT N14 3 C07 C15 H7 CONECT C15 3 N14 C16 N23 CONECT C16 3 C15 C17 C22 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 H9 CONECT C19 3 C18 O20 C21 CONECT O20 2 C19 H10 CONECT C21 3 C19 C22 H11 CONECT C22 3 C16 C21 H12 CONECT N23 2 C06 C15 CONECT C24 3 C05 C25 H14 CONECT C25 3 C02 C24 H15 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C09 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 N14 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 O20 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H14 1 C24 CONECT H15 1 C25 END HET 2RE 39 HETNAM 2RE 4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl HETNAM 2 2RE ]phenol FORMUL 2RE C20 H14 F1 N3 O1 RESIDUE 2RF 33 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 C08 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 CL1 CONECT C06 3 C01 C05 H061 CONECT CL1 1 C05 CONECT C08 3 C03 C09 C13 CONECT C09 3 C08 C10 N15 CONECT C10 3 C09 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H121 CONECT C13 3 C08 N12 O14 CONECT O14 1 C13 CONECT N15 3 C09 C16 H151 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 CL2 CONECT C19 3 C18 C20 O22 CONECT C20 3 C19 C21 H201 CONECT C21 3 C16 C20 H211 CONECT O22 2 C19 H221 CONECT CL2 1 C18 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H061 1 C06 CONECT H121 1 N12 CONECT H151 1 N15 CONECT H171 1 C17 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 O22 END HET 2RF 33 HETNAM 2RF 3-[(3-chloro-4-hydroxyphenyl)amino]-4-(3-chlorophenyl)- HETNAM 2 2RF 1H-pyrrole-2,5-dione FORMUL 2RF C16 H10 Cl2 N2 O3 RESIDUE 2RG 60 CONECT C 3 O CA NAX CONECT N 3 CA CD HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD SAK HG CONECT CAA 3 CAB OAC HAA CONECT CAB 4 CAA CAD CAE HAB CONECT OAC 1 CAA CONECT CAD 4 CAB CAH NAJ HAD CONECT CAE 4 CAB CAF OAG HAE CONECT CAF 4 CAE HAF HAFA HAFB CONECT OAG 2 CAE HOAG CONECT CAH 4 CAD CAI CAS HAH CONECT CAI 4 CAH SAK CAL HAI CONECT NAJ 2 CAD CAL CONECT SAK 2 CG CAI CONECT CAL 3 CAI NAJ CAM CONECT CAM 3 CAL OAT OAU CONECT CAS 4 CAH HAS HASA HASB CONECT OAT 2 CAM HOAT CONECT OAU 1 CAM CONECT NAX 3 C CAY HNAX CONECT CAY 3 NAX CAZ CBD CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB CBE CONECT CBB 3 CBA CBC HBB CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CAY CBC HBD CONECT CBE 3 CBA OBF OBG CONECT OBF 1 CBE CONECT OBG 2 CBE HOBG CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HOAG 1 OAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HOAT 1 OAT CONECT HNAX 1 NAX CONECT HAZ 1 CAZ CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HOBG 1 OBG END HET 2RG 60 HETSYN 2RG ERTAPENEM, bound form POST-ISOMERIZED HETNAM 2RG (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]py HETNAM 2 2RG rrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypr HETNAM 3 2RG opyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid FORMUL 2RG C22 H27 N3 O7 S1 RESIDUE 2RH 21 CONECT C1 4 C2 C3 O3 H1 CONECT O1 1 C3 CONECT C2 4 C1 C4 H2 H2A CONECT O2 2 C3 HO2 CONECT C3 3 C1 O1 O2 CONECT O3 2 C1 HO3 CONECT C4 4 C2 C5 C6 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 H6 H6A H6B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET 2RH 21 HETSYN 2RH (R)-2-hydroxyisocaproate HETNAM 2RH (2R)-2-hydroxy-4-methylpentanoic acid FORMUL 2RH C6 H12 O3 RESIDUE 2RJ 59 CONECT C01 4 C02 H011 H013 H012 CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 C33 CONECT C04 3 C03 C05 O08 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 H061 CONECT C07 3 C02 C06 H071 CONECT O08 2 C04 C09 CONECT C09 3 O08 N10 N14 CONECT N10 2 C09 C11 CONECT C11 3 N10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 N14 C15 CONECT N14 2 C09 C13 CONECT C15 3 C13 C16 N19 CONECT C16 3 C15 N17 C26 CONECT N17 2 C16 C18 CONECT C18 3 N17 N19 H181 CONECT N19 3 C15 C18 C20 CONECT C20 4 N19 C21 C25 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 N23 H222 H221 CONECT N23 3 C22 C24 H231 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C20 C24 H251 H252 CONECT C26 3 C16 C27 C31 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 C30 F32 CONECT C30 3 C29 C31 H301 CONECT C31 3 C26 C30 H311 CONECT F32 1 C29 CONECT C33 4 C03 H333 H332 H331 CONECT H011 1 C01 CONECT H013 1 C01 CONECT H012 1 C01 CONECT H051 1 C05 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H231 1 N23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H333 1 C33 CONECT H332 1 C33 CONECT H331 1 C33 END HET 2RJ 59 HETNAM 2RJ 2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperi HETNAM 2 2RJ din-4-yl)-1H-imidazol-5-yl]pyrimidine FORMUL 2RJ C26 H26 F1 N5 O1 RESIDUE 2RK 51 CONECT C01 4 C02 C06 H011 H012 CONECT C02 4 C01 N03 H022 H021 CONECT N03 3 C02 C04 H031 CONECT C04 4 N03 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C01 C05 C07 H061 CONECT C07 3 C06 N08 N28 CONECT N08 2 C07 C09 CONECT C09 3 N08 C10 C21 CONECT C10 3 C09 C11 C18 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 N19 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 3 C13 C16 C18 CONECT C18 3 C10 C17 H181 CONECT N19 2 C14 O20 CONECT O20 1 N19 CONECT C21 3 C09 C22 N28 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 N25 H241 CONECT N25 3 C24 C26 H1 CONECT C26 3 N25 C27 H261 CONECT C27 3 C22 C26 H271 CONECT N28 3 C07 C21 H2 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H022 1 C02 CONECT H021 1 C02 CONECT H031 1 N03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H1 1 N25 CONECT H2 1 N28 END HET 2RK 51 HETNAM 2RK 4-[(5Z)-5-(1-nitroso-2,3-dihydro-5H-inden-5-ylidene)-2- HETNAM 2 2RK (piperidin-4-yl)-3,5-dihydro-4H-imidazol-4-ylidene]-1,4 HETNAM 3 2RK -dihydropyridine FORMUL 2RK C22 H23 N5 O1 RESIDUE 2RL 57 CONECT C1 3 C2 C6 O34 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O33 CONECT N7 2 C3 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 O11 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O25 CONECT C15 3 C14 C16 N28 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O25 2 C14 C26 CONECT C26 4 O25 C27 H26 H26A CONECT C27 4 C26 N28 H27 H27A CONECT N28 3 C15 C27 C35 CONECT O33 2 C6 C49 CONECT O34 2 C1 C53 CONECT C35 3 N28 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 HN37 CONECT C38 3 N37 C39 C43 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 CL48 CONECT C42 3 C41 C43 H42 CONECT C43 3 C38 C42 H43 CONECT CL48 1 C41 CONECT C49 4 O33 H49 H49A H49B CONECT C53 4 O34 H53 H53A H53B CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN37 1 N37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 END HET 2RL 57 HETNAM 2RL N-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXYQUINOLIN-4-YL)OXY]- HETNAM 2 2RL 2,3-DIHYDRO-1,4-BENZOXAZINE-4-CARBOXAMIDE FORMUL 2RL C26 H22 Cl1 N3 O5 RESIDUE 2RM 46 CONECT C1 3 C2 C9 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N8 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 N8 H5 CONECT N8 3 C3 C7 C9 CONECT C9 3 C1 N8 H6 CONECT C10 3 C6 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H7 CONECT C13 4 N12 C14 H8 H9 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H10 CONECT C16 3 C15 C17 H11 CONECT C17 3 C16 C18 S20 CONECT C18 3 C17 C19 H12 CONECT C19 3 C14 C18 H13 CONECT S20 4 C17 O21 O22 C23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 3 S20 C24 C28 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 C26 F30 CONECT C26 3 C25 C27 H15 CONECT C27 3 C26 C28 F29 CONECT C28 3 C23 C27 H16 CONECT F29 1 C27 CONECT F30 1 C25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 N12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C24 CONECT H15 1 C26 CONECT H16 1 C28 END HET 2RM 46 HETNAM 2RM N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-6- HETNAM 2 2RM carboxamide FORMUL 2RM C22 H16 F2 N2 O3 S1 RESIDUE 2RN 39 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 H5 CONECT C07 3 C04 N08 N11 CONECT N08 3 C07 C09 H6 CONECT C09 3 N08 C10 C18 CONECT C10 3 C09 N11 C12 CONECT N11 2 C07 C10 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H8 CONECT C14 3 C13 N15 H9 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H10 CONECT C17 3 C12 C16 H11 CONECT C18 3 C09 C19 C23 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 C21 O24 CONECT C21 3 C20 C22 H13 CONECT C22 3 C21 C23 H14 CONECT C23 3 C18 C22 H15 CONECT O24 2 C20 H16 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C05 CONECT H5 1 C06 CONECT H6 1 N08 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C19 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 O24 END HET 2RN 39 HETNAM 2RN 3-[2-phenyl-4-(pyridin-4-yl)-1H-imidazol-5-yl]phenol FORMUL 2RN C20 H15 N3 O1 RESIDUE 2RO 43 CONECT OAD 1 CAP CONECT CAP 3 OAD OAG CAS CONECT OAG 2 CAP H1 CONECT CAS 3 CAP NAN CAT CONECT NAN 3 CAS CAU H2 CONECT CAU 3 NAN OAE NAO CONECT OAE 1 CAU CONECT NAO 3 CAU CAV H3 CONECT CAV 3 NAO OAF CAT CONECT OAF 1 CAV CONECT CAT 3 CAS CAV CAM CONECT CAM 4 CAT CAL H4 H5 CONECT CAL 4 CAM CAQ H6 H7 CONECT CAQ 3 CAL CAH CAI CONECT CAH 3 CAQ CAJ H8 CONECT CAJ 3 CAH CAR H9 CONECT CAR 3 CAJ CAW CAK CONECT CAW 4 CAR CAB CAC CAA CONECT CAB 4 CAW H10 H11 H12 CONECT CAC 4 CAW H13 H14 H15 CONECT CAA 4 CAW H16 H17 H18 CONECT CAK 3 CAR CAI H19 CONECT CAI 3 CAQ CAK H20 CONECT H1 1 OAG CONECT H2 1 NAN CONECT H3 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAH CONECT H9 1 CAJ CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA CONECT H19 1 CAK CONECT H20 1 CAI END HET 2RO 43 HETNAM 2RO 5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetra HETNAM 2 2RO hydropyrimidine-4-carboxylic acid FORMUL 2RO C17 H20 N2 O4 RESIDUE 2RQ 57 CONECT C01 4 O02 H011 H012 H013 CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C08 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 H061 CONECT C07 3 C06 C08 H071 CONECT C08 3 C03 C07 O09 CONECT O09 2 C08 C10 CONECT C10 3 O09 N11 N15 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 N15 C16 CONECT N15 2 C10 C14 CONECT C16 3 C14 C17 N20 CONECT C17 3 C16 N18 C27 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 H191 CONECT N20 3 C16 C19 C21 CONECT C21 4 N20 C22 C26 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 H241 CONECT C25 4 N24 C26 H252 H251 CONECT C26 4 C21 C25 H262 H261 CONECT C27 3 C17 C28 C32 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 C30 H291 CONECT C30 3 C29 C31 F33 CONECT C31 3 C30 C32 H311 CONECT C32 3 C27 C31 H321 CONECT F33 1 C30 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H191 1 C19 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 N24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H311 1 C31 CONECT H321 1 C32 END HET 2RQ 57 HETNAM 2RQ 4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5- HETNAM 2 2RQ yl]-2-(2-methoxyphenoxy)pyrimidine FORMUL 2RQ C25 H24 F1 N5 O2 RESIDUE 2RR 46 CONECT C20 4 C21 N1 H1 H2 CONECT C21 3 C20 O21 C22 CONECT O21 1 C21 CONECT C25 3 C26 C24 N28 CONECT C26 3 C25 C27 H3 CONECT C27 3 C26 C22 H4 CONECT C24 3 C25 C23 H5 CONECT C23 3 C24 C22 H6 CONECT C22 3 C21 C27 C23 CONECT N28 3 C25 H7 H8 CONECT C2 3 N1 N3 C10 CONECT C4 3 C9 C5 N3 CONECT N1 3 C20 C2 C9 CONECT C9 3 C4 N1 C8 CONECT C5 3 C4 C6 H9 CONECT C8 3 C9 C7 H10 CONECT C6 3 C5 C7 H11 CONECT C7 3 C8 C6 H12 CONECT N3 2 C2 C4 CONECT C18 2 N19 C17 CONECT C14 3 N13 C10 N15 CONECT N13 2 C14 O12 CONECT C10 3 C2 C14 N11 CONECT N11 2 C10 O12 CONECT N19 1 C18 CONECT O12 2 N13 N11 CONECT N15 3 C14 C16 H13 CONECT C16 4 N15 C17 H14 H15 CONECT C17 4 C18 C16 H16 H17 CONECT H1 1 C20 CONECT H2 1 C20 CONECT H3 1 C26 CONECT H4 1 C27 CONECT H5 1 C24 CONECT H6 1 C23 CONECT H7 1 N28 CONECT H8 1 N28 CONECT H9 1 C5 CONECT H10 1 C8 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 N15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 END HET 2RR 46 HETNAM 2RR 3-[(4-{1-[2-(4-aminophenyl)-2-oxoethyl]-1H-benzimidazol HETNAM 2 2RR -2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile FORMUL 2RR C20 H17 N7 O2 RESIDUE 2RS 66 CONECT CAQ 4 CAN NBI H1 H2 CONECT CAN 4 CAQ OAX H3 H4 CONECT OAX 2 CAN CAO CONECT CAO 4 OAX CAR H5 H6 CONECT CAR 4 CAO NBI H7 H8 CONECT NBI 3 CAQ CAR CAP CONECT CAP 4 NBI CAL H10 H11 CONECT CAL 4 CAP CAM H12 H13 CONECT CAM 4 CAL OAY H14 H15 CONECT OAY 2 CAM CBG CONECT NAV 3 CBD CBE H16 CONECT CBD 3 NAV CAH CAI CONECT CAH 3 CBD CAF H17 CONECT CAF 3 CAH CBA H18 CONECT CBA 3 CAF CAE CAG CONECT CAE 2 CBA NAD CONECT NAD 1 CAE CONECT CAG 3 CBA CAI H19 CONECT CAI 3 CBD CAG H20 CONECT NAS 2 CBF CBE CONECT CBF 3 NAS NAU NAW CONECT CBG 3 OAY NAU NAT CONECT NAU 2 CBF CBG CONECT NAT 2 CBG CBE CONECT CBE 3 NAV NAS NAT CONECT NAW 3 CBF CBH H21 CONECT CBH 3 NAW CBB CBC CONECT CBB 3 CBH CAB CAJ CONECT CAB 4 CBB H22 H23 H24 CONECT CAJ 3 CBB CAZ H25 CONECT CAZ 3 CAJ CAA CAK CONECT CAA 4 CAZ H26 H27 H28 CONECT CAK 3 CAZ CBC H29 CONECT CBC 3 CBH CAK CAC CONECT CAC 4 CBC H30 H31 H32 CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAN CONECT H4 1 CAN CONECT H5 1 CAO CONECT H6 1 CAO CONECT H7 1 CAR CONECT H8 1 CAR CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 NAV CONECT H17 1 CAH CONECT H18 1 CAF CONECT H19 1 CAG CONECT H20 1 CAI CONECT H21 1 NAW CONECT H22 1 CAB CONECT H23 1 CAB CONECT H24 1 CAB CONECT H25 1 CAJ CONECT H26 1 CAA CONECT H27 1 CAA CONECT H28 1 CAA CONECT H29 1 CAK CONECT H30 1 CAC CONECT H31 1 CAC CONECT H32 1 CAC END HET 2RS 66 HETNAM 2RS 4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylph HETNAM 2 2RS enyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile FORMUL 2RS C26 H31 N7 O2 RESIDUE 2RT 43 CONECT NAV 3 CBD CBE H1 CONECT CBD 3 NAV CAH CAI CONECT CAH 3 CBD CAF H2 CONECT CAF 3 CAH CBA H3 CONECT CBA 3 CAF CAE CAG CONECT CAE 2 CBA NAD CONECT NAD 1 CAE CONECT CAG 3 CBA CAI H4 CONECT CAI 3 CBD CAG H5 CONECT NAS 2 CBF CBE CONECT CBF 3 NAS NAU NAW CONECT CBG 3 NAU NAT H6 CONECT NAU 2 CBF CBG CONECT NAT 2 CBG CBE CONECT CBE 3 NAV NAS NAT CONECT NAW 3 CBF CBH H7 CONECT CBH 3 NAW CBB CBC CONECT CBB 3 CBH CAB CAJ CONECT CAB 4 CBB H8 H9 H10 CONECT CAJ 3 CBB CAZ H11 CONECT CAZ 3 CAJ CAA CAK CONECT CAA 4 CAZ H12 H13 H14 CONECT CAK 3 CAZ CBC H15 CONECT CBC 3 CBH CAK CAC CONECT CAC 4 CBC H16 H17 H18 CONECT H1 1 NAV CONECT H2 1 CAH CONECT H3 1 CAF CONECT H4 1 CAG CONECT H5 1 CAI CONECT H6 1 CBG CONECT H7 1 NAW CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAJ CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAK CONECT H16 1 CAC CONECT H17 1 CAC CONECT H18 1 CAC END HET 2RT 43 HETNAM 2RT 4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl HETNAM 2 2RT }amino)benzonitrile FORMUL 2RT C19 H18 N6 RESIDUE 2RU 47 CONECT F23 1 C20 CONECT C20 4 F23 F21 F22 C19 CONECT F21 1 C20 CONECT F22 1 C20 CONECT C19 3 C20 C18 C24 CONECT C18 3 C19 C17 H1 CONECT C17 3 C18 C1 H2 CONECT C24 3 C19 C25 H3 CONECT C25 3 C24 C1 H4 CONECT C1 3 C17 C25 N2 CONECT N2 3 C1 C3 H5 CONECT C3 3 N2 O16 N4 CONECT O16 1 C3 CONECT N4 3 C3 C5 H6 CONECT C5 4 N4 C15 C6 H7 CONECT C15 4 C5 C14 H8 H9 CONECT C14 4 C15 N8 H10 H11 CONECT N8 3 C14 C7 C9 CONECT C7 4 N8 C6 H12 H13 CONECT C6 4 C5 C7 H14 H15 CONECT C9 3 N8 O13 C10 CONECT O13 1 C9 CONECT C10 4 C9 C12 C11 H16 CONECT C12 4 C10 H17 H18 H19 CONECT C11 4 C10 H20 H21 H22 CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C24 CONECT H4 1 C25 CONECT H5 1 N2 CONECT H6 1 N4 CONECT H7 1 C5 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C10 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C11 END HET 2RU 47 HETNAM 2RU 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoro HETNAM 2 2RU methyl)phenyl]urea FORMUL 2RU C17 H22 F3 N3 O2 RESIDUE 2RV 45 CONECT F23 1 C20 CONECT C20 4 F23 F21 F22 O19 CONECT F21 1 C20 CONECT F22 1 C20 CONECT O19 2 C20 C18 CONECT C18 3 O19 C17 C24 CONECT C17 3 C18 C16 H1 CONECT C16 3 C17 C1 H2 CONECT C24 3 C18 C25 H3 CONECT C25 3 C24 C1 H4 CONECT C1 3 C16 C25 N2 CONECT N2 3 C1 C3 H5 CONECT C3 3 N2 O15 N4 CONECT O15 1 C3 CONECT N4 3 C3 C5 H6 CONECT C5 4 N4 C14 C6 H7 CONECT C14 4 C5 C13 H8 H9 CONECT C13 4 C14 N8 H10 H11 CONECT N8 3 C13 C7 C9 CONECT C7 4 N8 C6 H12 H13 CONECT C6 4 C5 C7 H14 H15 CONECT C9 3 N8 O12 C10 CONECT O12 1 C9 CONECT C10 4 C9 C11 H16 H17 CONECT C11 4 C10 H18 H19 H20 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C24 CONECT H4 1 C25 CONECT H5 1 N2 CONECT H6 1 N4 CONECT H7 1 C5 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C11 END HET 2RV 45 HETNAM 2RV 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)ph HETNAM 2 2RV enyl]urea FORMUL 2RV C16 H20 F3 N3 O3 RESIDUE 2RW 57 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H2 H3 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H4 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H5 CONECT C2' 4 C1' O2' C3' H6 CONECT O2' 2 C2' H7 CONECT C3' 4 C2' O3' C4' H8 CONECT O3' 2 C3' H9 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H10 CONECT C5' 4 C4' O5' H11 H12 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H13 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O5D CONECT O1B 1 PB CONECT O2B 2 PB H14 CONECT O5D 2 PB C5D CONECT C5D 4 O5D C4D H15 H16 CONECT O4D 2 C1D C4D CONECT C1D 4 O4D C2D H17 H18 CONECT C2D 4 C1D C3D H19 H20 CONECT O3D 2 C3D H21 CONECT C3D 4 C2D O3D C4D H22 CONECT C4D 4 C5D O4D C3D H23 CONECT H1 1 C2 CONECT H2 1 N6 CONECT H3 1 N6 CONECT H4 1 C8 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H13 1 O1A CONECT H14 1 O2B CONECT H15 1 C5D CONECT H16 1 C5D CONECT H17 1 C1D CONECT H18 1 C1D CONECT H19 1 C2D CONECT H20 1 C2D CONECT H21 1 O3D CONECT H22 1 C3D CONECT H23 1 C4D END HET 2RW 57 HETNAM 2RW [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 2RW etrahydrofuran-2-yl]methyl [(2R,3S)-3-hydroxytetrahydro HETNAM 3 2RW furan-2-yl]methyl dihydrogen diphosphate FORMUL 2RW C15 H23 N5 O12 P2 RESIDUE 2RX 19 CONECT N 3 CA H1 H2 CONECT C 3 O CA O1 CONECT O 1 C CONECT CA 4 N C CB H5 CONECT CB 4 CA OG H6 H7 CONECT OG 2 CB P40 CONECT P40 4 OG S41 O42 O43 CONECT S41 2 P40 H8 CONECT O42 2 P40 H9 CONECT O43 1 P40 CONECT H1 1 N CONECT H2 1 N CONECT H5 1 CA CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 S41 CONECT H9 1 O42 CONECT O1 2 C H3 CONECT H3 1 O1 END HET 2RX 19 HETNAM 2RX O-thiophosphono-L-serine FORMUL 2RX C3 H8 N1 O5 P1 S1 RESIDUE 2RY 50 CONECT F1 1 C22 CONECT C22 4 F1 F2 F3 C21 CONECT F2 1 C22 CONECT F3 1 C22 CONECT C21 3 C22 C20 C16 CONECT C20 3 C21 C19 H1 CONECT C19 3 C20 C18 H2 CONECT C18 3 C19 C17 H3 CONECT C17 3 C18 C16 H4 CONECT C16 3 C21 C17 C9 CONECT C9 4 C16 C8 H5 H6 CONECT C8 3 C9 O1 N4 CONECT O1 1 C8 CONECT N4 3 C8 C15 C6 CONECT C15 4 N4 C7 H7 H8 CONECT C7 4 C15 N3 H9 H10 CONECT C6 4 N4 C5 H11 H12 CONECT C5 4 C6 N3 H13 H14 CONECT N3 3 C7 C5 C1 CONECT C1 3 N3 C3 N1 CONECT C3 3 C1 C4 C10 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 H15 CONECT N2 2 C2 C4 CONECT C4 3 C3 N2 S1 CONECT S1 3 C4 C11 H19 CONECT C11 3 S1 C10 C12 CONECT C10 3 C3 C11 C14 CONECT C12 3 C11 C13 H16 CONECT C13 3 C12 C14 H17 CONECT C14 3 C10 C13 H18 CONECT H1 1 C20 CONECT H2 1 C19 CONECT H3 1 C18 CONECT H4 1 C17 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C2 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 S1 END HET 2RY 50 HETNAM 2RY 1-[4-(8lambda~4~-cyclopenta[4,5]thieno[2,3-d]pyrimidin- HETNAM 2 2RY 4-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan HETNAM 3 2RY one FORMUL 2RY C22 H19 F3 N4 O1 S1 RESIDUE 2RZ 73 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 4 C9 C6 N8 H4 CONECT C9 3 C7 O10 N11 CONECT C12 3 C4 C5 H5 CONECT C13 4 C14 N11 H6 H7 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H8 CONECT C16 3 C15 C35 O37 CONECT C21 3 C22 C26 H9 CONECT C22 3 C21 C23 O27 CONECT C24 3 C23 C25 H10 CONECT O28 2 C23 C29 CONECT C30 4 O27 H11 H12 H13 CONECT C31 4 C32 C25 H14 H15 CONECT C32 3 C31 N20 O33 CONECT C34 3 C35 C17 H16 CONECT C35 3 C16 C34 O36 CONECT C4 3 C3 C12 C6 CONECT C5 3 C1 C12 H17 CONECT C6 4 C7 C4 H18 H19 CONECT N8 3 C7 C18 H20 CONECT O10 1 C9 CONECT N11 3 C9 C13 H21 CONECT C17 3 C14 C34 H22 CONECT C18 3 N8 N19 N20 CONECT N19 2 C18 H23 CONECT N20 3 C32 C18 H24 CONECT C23 3 C22 C24 O28 CONECT C25 3 C24 C31 C26 CONECT C26 3 C21 C25 H25 CONECT O27 2 C22 C30 CONECT C29 4 O28 H26 H27 H28 CONECT O33 1 C32 CONECT O36 2 C35 C39 CONECT O37 2 C16 C38 CONECT C38 4 O37 H29 H30 H31 CONECT C39 4 O36 H32 H33 H34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C21 CONECT H10 1 C24 CONECT H11 1 C30 CONECT H12 1 C30 CONECT H13 1 C30 CONECT H14 1 C31 CONECT H15 1 C31 CONECT H16 1 C34 CONECT H17 1 C5 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 N8 CONECT H21 1 N11 CONECT H22 1 C17 CONECT H23 1 N19 CONECT H24 1 N20 CONECT H25 1 C26 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C38 CONECT H30 1 C38 CONECT H31 1 C38 CONECT H32 1 C39 CONECT H33 1 C39 CONECT H34 1 C39 END HET 2RZ 73 HETNAM 2RZ N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl HETNAM 2 2RZ )acetyl]carbamimidoyl}-D-phenylalaninamide FORMUL 2RZ C29 H34 N4 O6 RESIDUE 2S0 72 CONECT C1 4 C2 C10 H1 H38 CONECT C2 4 C1 C3 H2 H39 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H4 H5 CONECT C7 4 C6 C8 H6 H7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 C32 H10 CONECT C12 4 C11 C13 H11 H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H13 CONECT C15 4 C14 C16 H14 H15 CONECT C16 4 C15 C17 H16 H17 CONECT C17 4 C13 C16 C20 O17 CONECT C18 4 C13 H18 H19 H20 CONECT C20 3 C17 C21 O20 CONECT C21 4 C20 H21 H22 H23 CONECT O3 1 C3 CONECT O20 1 C20 CONECT C32 3 C11 C33 C37 CONECT C33 3 C32 C34 H25 CONECT C34 3 C33 C35 H26 CONECT C35 3 C34 C36 N38 CONECT C36 3 C35 C37 H27 CONECT C37 3 C32 C36 H28 CONECT N38 3 C35 C39 C40 CONECT C39 4 N38 H29 H30 H31 CONECT C40 4 N38 H32 H33 H34 CONECT C31 4 C30 H35 H36 H37 CONECT C30 3 C31 O30 O17 CONECT O30 1 C30 CONECT O17 2 C17 C30 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H25 1 C33 CONECT H26 1 C34 CONECT H27 1 C36 CONECT H28 1 C37 CONECT H29 1 C39 CONECT H30 1 C39 CONECT H31 1 C39 CONECT H32 1 C40 CONECT H33 1 C40 CONECT H34 1 C40 CONECT H35 1 C31 CONECT H36 1 C31 CONECT H37 1 C31 CONECT H38 1 C1 CONECT H39 1 C2 END HET 2S0 72 HETSYN 2S0 ulipristal acetate HETNAM 2S0 [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)ph HETNAM 2 2S0 enyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydr HETNAM 3 2S0 ocyclopenta[a]phenanthren-17-yl] acetate FORMUL 2S0 C30 H37 N1 O4 RESIDUE 2S1 98 CONECT C2 3 C3 O4 N1 CONECT C3 3 C2 C9 C5 CONECT O4 1 C2 CONECT C7 3 C8 C6 O11 CONECT C8 3 C7 C9 O13 CONECT C9 3 C3 C8 H1 CONECT C12 4 O11 H2 H3 H4 CONECT C14 4 O13 H5 H6 H7 CONECT C15 3 C16 C20 C32 CONECT C16 3 C15 C17 H8 CONECT C19 3 C32 C18 H9 CONECT C20 4 C15 C21 H10 H11 CONECT C21 4 C20 C22 N1 H12 CONECT C22 4 C21 C30 O31 H13 CONECT C24 3 O23 C25 C29 CONECT C27 3 C26 C28 H14 CONECT C30 4 C22 N33 H15 H16 CONECT C32 3 C15 C19 H17 CONECT C34 4 C35 N33 H18 H19 CONECT C35 4 C34 C36 H20 H21 CONECT N1 3 C2 C21 H22 CONECT C5 3 C3 C6 BR CONECT C6 3 C7 C5 H23 CONECT BR 1 C5 CONECT O11 2 C7 C12 CONECT O13 2 C8 C14 CONECT C17 3 C16 C18 O23 CONECT C18 3 C19 C17 H24 CONECT O23 2 C24 C17 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 C25 H26 CONECT C28 3 C27 C29 H27 CONECT C29 3 C24 C28 H28 CONECT O31 2 C22 H29 CONECT N33 3 C30 C34 C44 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 CL2 CONECT C38 3 C37 C39 H30 CONECT C39 3 C38 C40 CL1 CONECT C40 3 C39 C41 H31 CONECT C41 3 C36 C40 H32 CONECT CL2 1 C37 CONECT CL1 1 C39 CONECT C44 3 N33 O45 C46 CONECT O45 1 C44 CONECT C46 4 C44 C47 H33 H34 CONECT C47 4 C46 N48 H35 H36 CONECT N48 3 C47 C49 C50 CONECT C49 3 N48 C52 O58 CONECT C50 3 N48 C51 O57 CONECT C51 3 C50 C52 C56 CONECT C52 3 C49 C51 C53 CONECT C53 3 C52 C54 H37 CONECT C54 3 C53 C55 H38 CONECT C55 3 C54 C56 H39 CONECT C56 3 C51 C55 H40 CONECT O57 1 C50 CONECT O58 1 C49 CONECT H1 1 C9 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C16 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C27 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C32 CONECT H18 1 C34 CONECT H19 1 C34 CONECT H20 1 C35 CONECT H21 1 C35 CONECT H22 1 N1 CONECT H23 1 C6 CONECT H24 1 C18 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C28 CONECT H28 1 C29 CONECT H29 1 O31 CONECT H30 1 C38 CONECT H31 1 C40 CONECT H32 1 C41 CONECT H33 1 C46 CONECT H34 1 C46 CONECT H35 1 C47 CONECT H36 1 C47 CONECT H37 1 C53 CONECT H38 1 C54 CONECT H39 1 C55 CONECT H40 1 C56 END HET 2S1 98 HETNAM 2S1 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-( HETNAM 2 2S1 1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino} HETNAM 3 2S1 -3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxy HETNAM 4 2S1 benzamide FORMUL 2S1 C44 H40 Br1 Cl2 N3 O8 RESIDUE 2S2 34 CONECT OAC 2 CAN HOAC CONECT CAN 3 OAC OAB CAR CONECT OAB 1 CAN CONECT CAR 4 CAN CAL CAO HAR CONECT CAL 4 CAR CAK HAL HALA CONECT CAK 4 CAL CAJ HAK HAKA CONECT CAJ 4 CAK CAI HAJ HAJA CONECT CAI 4 CAJ HAI HAIA HAIB CONECT CAO 3 CAR CAQ CAH CONECT CAQ 3 CAO CAG CAP CONECT CAG 3 CAQ CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAP HAF CONECT CAP 3 CAQ CAF NM CONECT NM 3 CAP CAH HNM CONECT CAH 3 CAO NM HAH CONECT HOAC 1 OAC CONECT HAR 1 CAR CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HNM 1 NM END HET 2S2 34 HETNAM 2S2 (2S)-2-(1H-indol-3-yl)hexanoic acid FORMUL 2S2 C14 H17 N1 O2 RESIDUE 2S3 31 CONECT OAC 2 CAM H15 CONECT CAM 3 OAC OAB CAQ CONECT OAB 1 CAM CONECT CAQ 4 CAM CAK CAN HAQ CONECT CAK 4 CAQ CAJ HAK HAKA CONECT CAJ 4 CAK CAI HAJ HAJA CONECT CAI 4 CAJ HAI HAIA HAIB CONECT CAN 3 CAQ CAP CAH CONECT CAP 3 CAN CAG CAO CONECT CAG 3 CAP CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAO HAF CONECT CAO 3 CAP CAF NL CONECT NL 3 CAO CAH HNL CONECT CAH 3 CAN NL HAH CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HNL 1 NL CONECT HAH 1 CAH CONECT H15 1 OAC END HET 2S3 31 HETNAM 2S3 (2S)-2-(1H-indol-3-yl)pentanoic acid FORMUL 2S3 C13 H15 N1 O2 RESIDUE 2S4 48 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C11 C4 CONECT C3 3 C1 C5 O7 CONECT C8 4 O7 H2 H3 H4 CONECT C10 4 O9 H5 H6 H7 CONECT C11 4 C2 C12 H8 H9 CONECT C12 3 C11 O15 N13 CONECT C14 3 N13 N17 N16 CONECT C19 3 C22 C24 C18 CONECT C20 3 C21 C22 H10 CONECT C21 3 C20 C23 C25 CONECT C22 3 C19 C20 H11 CONECT C24 3 C19 C23 H12 CONECT O15 1 C12 CONECT C4 3 C2 C6 H13 CONECT C6 3 C4 C5 H14 CONECT C5 3 C3 C6 O9 CONECT O9 2 C10 C5 CONECT O7 2 C3 C8 CONECT N13 3 C12 C14 H15 CONECT N17 2 C14 H16 CONECT N16 3 C14 C18 H17 CONECT C18 4 C19 N16 H18 H19 CONECT C23 3 C21 C24 H20 CONECT C25 4 C21 H21 H22 H23 CONECT H1 1 C1 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C20 CONECT H11 1 C22 CONECT H12 1 C24 CONECT H13 1 C4 CONECT H14 1 C6 CONECT H15 1 N13 CONECT H16 1 N17 CONECT H17 1 N16 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C23 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C25 END HET 2S4 48 HETNAM 2S4 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimid HETNAM 2 2S4 oyl]acetamide FORMUL 2S4 C19 H23 N3 O3 RESIDUE 2S6 65 CONECT CAK 3 CAI CAZ H1 CONECT CAI 3 CAK CAY H2 CONECT CAY 3 CAI CAC CAJ CONECT CAC 2 CAY NAA CONECT NAA 1 CAC CONECT CAJ 3 CAY CAL H3 CONECT CAL 3 CAJ CAZ H4 CONECT CAZ 3 CAK CAL OAX CONECT OAX 2 CAZ CAP CONECT CAP 4 OAX CAO H5 H6 CONECT CAO 4 CAP CAU H7 H8 CONECT CAU 4 CAO NBD H9 H10 CONECT NBD 3 CAU CAW CAV CONECT CAW 4 NBD CAT H12 H13 CONECT CAT 4 CAW CBC H14 H15 CONECT CAV 4 NBD CAS H16 H17 CONECT CAS 4 CAV CBC H18 H19 CONECT CBC 4 CAT CAS CBE H20 CONECT CBE 4 CBC CBB OAB CBA CONECT CBB 4 CBE CAQ CAR H21 CONECT CAQ 4 CBB CAM H22 H23 CONECT CAM 4 CAQ CAN H24 H25 CONECT CAN 4 CAM CAR H26 H27 CONECT CAR 4 CBB CAN H28 H29 CONECT OAB 2 CBE H30 CONECT CBA 3 CBE CAG CAH CONECT CAG 3 CBA CAE H31 CONECT CAE 3 CAG CAD H32 CONECT CAD 3 CAE CAF H33 CONECT CAF 3 CAD CAH H34 CONECT CAH 3 CBA CAF H35 CONECT H1 1 CAK CONECT H2 1 CAI CONECT H3 1 CAJ CONECT H4 1 CAL CONECT H5 1 CAP CONECT H6 1 CAP CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAU CONECT H10 1 CAU CONECT H12 1 CAW CONECT H13 1 CAW CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAV CONECT H17 1 CAV CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CBC CONECT H21 1 CBB CONECT H22 1 CAQ CONECT H23 1 CAQ CONECT H24 1 CAM CONECT H25 1 CAM CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAR CONECT H29 1 CAR CONECT H30 1 OAB CONECT H31 1 CAG CONECT H32 1 CAE CONECT H33 1 CAD CONECT H34 1 CAF CONECT H35 1 CAH END HET 2S6 65 HETNAM 2S6 4-(3-{4-[(R)-cyclopentyl(hydroxy)phenylmethyl]piperidin HETNAM 2 2S6 -1-yl}propoxy)benzonitrile FORMUL 2S6 C27 H34 N2 O2 RESIDUE 2S7 64 CONECT CAJ 3 CAH CAZ H1 CONECT CAH 3 CAJ CAY H2 CONECT CAY 3 CAH CAC CAI CONECT CAC 2 CAY NAA CONECT NAA 1 CAC CONECT CAI 3 CAY CAK H3 CONECT CAK 3 CAI CAZ H4 CONECT CAZ 3 CAJ CAK OAX CONECT OAX 2 CAZ CAO CONECT CAO 4 OAX CAN H5 H6 CONECT CAN 4 CAO CAT H7 H8 CONECT CAT 4 CAN NBD H9 H10 CONECT NBD 3 CAT CAV CAU CONECT CAV 4 NBD CAS H12 H13 CONECT CAS 4 CAV CBC H14 H15 CONECT CAU 4 NBD CAR H16 H17 CONECT CAR 4 CAU CBC H18 H19 CONECT CBC 4 CAS CAR CBE H20 CONECT CBE 4 CBC CBB OAB CBA CONECT CBB 4 CBE CAP CAQ H21 CONECT CAP 4 CBB CAL H22 H23 CONECT CAL 4 CAP CAM H24 H25 CONECT CAM 4 CAL CAQ H26 H27 CONECT CAQ 4 CBB CAM H28 H29 CONECT OAB 2 CBE H30 CONECT CBA 3 CBE NAW CAG CONECT NAW 2 CBA CAF CONECT CAF 3 NAW CAD H31 CONECT CAD 3 CAF CAE H32 CONECT CAE 3 CAD CAG H33 CONECT CAG 3 CBA CAE H34 CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAK CONECT H5 1 CAO CONECT H6 1 CAO CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 CAT CONECT H10 1 CAT CONECT H12 1 CAV CONECT H13 1 CAV CONECT H14 1 CAS CONECT H15 1 CAS CONECT H16 1 CAU CONECT H17 1 CAU CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CBC CONECT H21 1 CBB CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAL CONECT H25 1 CAL CONECT H26 1 CAM CONECT H27 1 CAM CONECT H28 1 CAQ CONECT H29 1 CAQ CONECT H30 1 OAB CONECT H31 1 CAF CONECT H32 1 CAD CONECT H33 1 CAE CONECT H34 1 CAG END HET 2S7 64 HETNAM 2S7 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]pip HETNAM 2 2S7 eridin-1-yl}propoxy)benzonitrile FORMUL 2S7 C26 H33 N3 O2 RESIDUE 2S8 57 CONECT OAD 2 CAU HOAD CONECT CAU 3 OAD OAF CAZ CONECT OAF 1 CAU CONECT CAZ 4 CAU CAW CAQ HAZ CONECT CAW 3 CAZ CAK CAY CONECT CAK 3 CAW NAS HAK CONECT NAS 3 CAK CAX HNAS CONECT CAX 3 NAS CAI CAY CONECT CAI 3 CAX CAG HAI CONECT CAG 3 CAI CAH HAG CONECT CAH 3 CAG CAJ HAH CONECT CAJ 3 CAH CAY HAJ CONECT CAY 3 CAW CAX CAJ CONECT CAQ 4 CAZ CAO HAQ HAQA CONECT CAO 4 CAQ CAM HAO HAOA CONECT CAM 4 CAO CAL HAM HAMA CONECT CAL 4 CAM CAN HAL HALA CONECT CAN 4 CAL CAP HAN HANA CONECT CAP 4 CAN NAR HAP HAPA CONECT NAR 3 CAP CAV HNAR CONECT CAV 3 NAR OAE OAT CONECT OAE 1 CAV CONECT OAT 2 CAV CBA CONECT CBA 4 OAT CAC CAB CAA CONECT CAC 4 CBA HAC HACA HACB CONECT CAB 4 CBA HAB HABA HABB CONECT CAA 4 CBA HAA HAAA HAAB CONECT HOAD 1 OAD CONECT HAZ 1 CAZ CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAR 1 NAR CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAS 1 NAS END HET 2S8 57 HETNAM 2S8 (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)oc HETNAM 2 2S8 tanoic acid FORMUL 2S8 C21 H30 N2 O4 RESIDUE 2S9 65 CONECT CAL 3 CAY CBB H1 CONECT CAY 3 CAL FAC CAF CONECT FAC 1 CAY CONECT CAF 3 CAY CAE H2 CONECT CAE 3 CAF CAI H3 CONECT CAI 3 CAE CBB H4 CONECT CBB 3 CAL CAI CBF CONECT CBF 4 CBB CBC OAB CBD CONECT CBC 4 CBF CAQ CAR H5 CONECT CAQ 4 CBC CAM H6 H7 CONECT CAM 4 CAQ CAN H8 H9 CONECT CAN 4 CAM CAR H10 H11 CONECT CAR 4 CBC CAN H12 H13 CONECT OAB 2 CBF H14 CONECT CBD 4 CBF CAT CAS H15 CONECT CAT 4 CBD CAW H16 H17 CONECT CAW 4 CAT NBE H18 H19 CONECT CAS 4 CBD CAV H20 H21 CONECT CAV 4 CAS NBE H22 H23 CONECT NBE 3 CAW CAV CAU CONECT CAU 4 NBE CAO H25 H26 CONECT CAO 4 CAU CAP H27 H28 CONECT CAP 4 CAO OAX H29 H30 CONECT OAX 2 CAP CBA CONECT CBA 3 OAX CAJ CAK CONECT CAJ 3 CBA CAG H31 CONECT CAG 3 CAJ CAZ H32 CONECT CAZ 3 CAG CAD CAH CONECT CAD 2 CAZ NAA CONECT NAA 1 CAD CONECT CAH 3 CAZ CAK H33 CONECT CAK 3 CBA CAH H34 CONECT H1 1 CAL CONECT H2 1 CAF CONECT H3 1 CAE CONECT H4 1 CAI CONECT H5 1 CBC CONECT H6 1 CAQ CONECT H7 1 CAQ CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAR CONECT H13 1 CAR CONECT H14 1 OAB CONECT H15 1 CBD CONECT H16 1 CAT CONECT H17 1 CAT CONECT H18 1 CAW CONECT H19 1 CAW CONECT H20 1 CAS CONECT H21 1 CAS CONECT H22 1 CAV CONECT H23 1 CAV CONECT H25 1 CAU CONECT H26 1 CAU CONECT H27 1 CAO CONECT H28 1 CAO CONECT H29 1 CAP CONECT H30 1 CAP CONECT H31 1 CAJ CONECT H32 1 CAG CONECT H33 1 CAH CONECT H34 1 CAK END HET 2S9 65 HETNAM 2S9 4-(3-{4-[(R)-cyclopentyl(3-fluorophenyl)hydroxymethyl]p HETNAM 2 2S9 iperidin-1-yl}propoxy)benzonitrile FORMUL 2S9 C27 H33 F1 N2 O2 RESIDUE 2SA 49 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HO1 CONECT O2A 2 PA H2A CONECT O3A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' HC51 HC52 CONECT C4' 4 C5' O4' C3' HC4 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' HC1 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 C61 HN6 CONECT C61 4 N6 C62 C63 H61 CONECT C62 3 C61 O65 O66 CONECT C63 4 C61 C64 H631 H632 CONECT C64 3 C63 O67 O68 CONECT O65 1 C62 CONECT O66 2 C62 H66 CONECT O67 2 C64 H67 CONECT O68 1 C64 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 HC8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C4' C2' O3' HC3 CONECT O3' 2 C3' HO3 CONECT HO1 1 O1A CONECT H2A 1 O2A CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT HC4 1 C4' CONECT HC1 1 C1' CONECT HC2 1 C2 CONECT HN6 1 N6 CONECT H61 1 C61 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H66 1 O66 CONECT H67 1 O67 CONECT HC8 1 C8 CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT HC3 1 C3' CONECT HO3 1 O3' END HET 2SA 49 HETSYN 2SA ADENYLOSUCCINIC ACID HETNAM 2SA 2-[9-(3,4-DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FUR HETNAM 2 2SA AN-2-YL)-9H-PURIN-6-YLAMINO]-SUCCINIC ACID FORMUL 2SA C14 H18 N5 O11 P1 RESIDUE 2SB 35 CONECT C1 3 C2 C6 C10 CONECT N1 3 C2 HN1 HN1A CONECT O1 1 C3 CONECT BR1 1 C12 CONECT C2 4 C1 N1 C3 H2 CONECT N2 3 C3 N3 HN2 CONECT O2 2 C13 HO2 CONECT C3 3 O1 C2 N2 CONECT N3 2 N2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C11 C15 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 H10 CONECT C11 3 C5 C12 H11 CONECT C12 3 BR1 C11 C13 CONECT C13 3 O2 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C5 C14 H15 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 END HET 2SB 35 HETNAM 2SB (2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylid HETNAM 2 2SB ene]-2-phenylethanehydrazide FORMUL 2SB C15 H14 Br1 N3 O2 RESIDUE 2SC 42 CONECT C01 3 C02 C05 C24 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT C24 4 C01 O25 H241 H242 CONECT O25 2 C24 HO25 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HO25 1 O25 END HET 2SC 42 HETNAM 2SC (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyr HETNAM 2 2SC imidin-3-yl)methanol FORMUL 2SC C19 H17 N5 O1 RESIDUE 2SD 49 CONECT O8 2 C8 HO8 CONECT C8 4 O8 C9 C7 H8 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C11 O12 H12 H12A CONECT O12 2 C12 HO12 CONECT O11 2 C11 C7 CONECT C7 4 C8 O11 O4 H7 CONECT O4 2 C7 C4 CONECT C4 4 O4 C3 C5 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 SAI O5 H1 CONECT SAI 4 C1 OAM OAE NAJ CONECT OAM 1 SAI CONECT OAE 1 SAI CONECT NAJ 3 SAI HNAJ HNAA CONECT O5 2 C1 C5 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT HO8 1 O8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HO12 1 O12 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET 2SD 49 HETSYN 2SD alpha-D-Glucopyranosyl-(1->4)-1-thio-beta-D-glucopyrano HETSYN 2 2SD sylsulfonamide HETNAM 2SD (2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R HETNAM 2 2SD ,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2- HETNAM 3 2SD yl]oxy-oxane-2-sulfonamide FORMUL 2SD C12 H23 N1 O12 S1 RESIDUE 2SE 68 CONECT CAI 3 CAK CAZ H1 CONECT CAK 3 CAI CBA H2 CONECT CBA 3 CAK SBG CAL CONECT SBG 4 CBA OAB OAC NAA CONECT OAB 1 SBG CONECT OAC 1 SBG CONECT NAA 3 SBG H3 H4 CONECT CAL 3 CBA CAJ H5 CONECT CAJ 3 CAL CAZ H6 CONECT CAZ 3 CAI CAJ OAY CONECT OAY 2 CAZ CAP CONECT CAP 4 OAY CAO H7 H8 CONECT CAO 4 CAP CAU H9 H10 CONECT CAU 4 CAO NBE H11 H12 CONECT NBE 3 CAU CAW CAV CONECT CAW 4 NBE CAT H14 H15 CONECT CAT 4 CAW CBD H16 H17 CONECT CAV 4 NBE CAS H18 H19 CONECT CAS 4 CAV CBD H20 H21 CONECT CBD 4 CAT CAS CBF H22 CONECT CBF 4 CBD CBC OAD CBB CONECT CBC 4 CBF CAQ CAR H23 CONECT CAQ 4 CBC CAM H24 H25 CONECT CAM 4 CAQ CAN H26 H27 CONECT CAN 4 CAM CAR H28 H29 CONECT CAR 4 CBC CAN H30 H31 CONECT OAD 2 CBF H32 CONECT CBB 3 CBF NAX CAH CONECT NAX 2 CBB CAG CONECT CAG 3 NAX CAE H33 CONECT CAE 3 CAG CAF H34 CONECT CAF 3 CAE CAH H35 CONECT CAH 3 CBB CAF H36 CONECT H1 1 CAI CONECT H2 1 CAK CONECT H3 1 NAA CONECT H4 1 NAA CONECT H5 1 CAL CONECT H6 1 CAJ CONECT H7 1 CAP CONECT H8 1 CAP CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAU CONECT H12 1 CAU CONECT H14 1 CAW CONECT H15 1 CAW CONECT H16 1 CAT CONECT H17 1 CAT CONECT H18 1 CAV CONECT H19 1 CAV CONECT H20 1 CAS CONECT H21 1 CAS CONECT H22 1 CBD CONECT H23 1 CBC CONECT H24 1 CAQ CONECT H25 1 CAQ CONECT H26 1 CAM CONECT H27 1 CAM CONECT H28 1 CAN CONECT H29 1 CAN CONECT H30 1 CAR CONECT H31 1 CAR CONECT H32 1 OAD CONECT H33 1 CAG CONECT H34 1 CAE CONECT H35 1 CAF CONECT H36 1 CAH END HET 2SE 68 HETNAM 2SE 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]pip HETNAM 2 2SE eridin-1-yl}propoxy)benzenesulfonamide FORMUL 2SE C25 H35 N3 O4 S1 RESIDUE 2SF 66 CONECT CAK 3 CAI CAZ H1 CONECT CAI 3 CAK CAY H2 CONECT CAY 3 CAI CAC CAJ CONECT CAC 2 CAY NAA CONECT NAA 1 CAC CONECT CAJ 3 CAY CAL H3 CONECT CAL 3 CAJ CAZ H4 CONECT CAZ 3 CAK CAL OAX CONECT OAX 2 CAZ CAP CONECT CAP 4 OAX CAO H5 H6 CONECT CAO 4 CAP CAU H7 H8 CONECT CAU 4 CAO NBD H9 H10 CONECT NBD 3 CAU CAW CAV CONECT CAW 4 NBD CAT H12 H13 CONECT CAT 4 CAW CBC H14 H15 CONECT CAV 4 NBD CAS H16 H17 CONECT CAS 4 CAV CBC H18 H19 CONECT CBC 4 CAT CAS CBE H20 CONECT CBE 4 CBC CBB NAB CBA CONECT CBB 4 CBE CAQ CAR H21 CONECT CAQ 4 CBB CAM H22 H23 CONECT CAM 4 CAQ CAN H24 H25 CONECT CAN 4 CAM CAR H26 H27 CONECT CAR 4 CBB CAN H28 H29 CONECT NAB 3 CBE H30 H31 CONECT CBA 3 CBE CAG CAH CONECT CAG 3 CBA CAE H33 CONECT CAE 3 CAG CAD H34 CONECT CAD 3 CAE CAF H35 CONECT CAF 3 CAD CAH H36 CONECT CAH 3 CBA CAF H37 CONECT H1 1 CAK CONECT H2 1 CAI CONECT H3 1 CAJ CONECT H4 1 CAL CONECT H5 1 CAP CONECT H6 1 CAP CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAU CONECT H10 1 CAU CONECT H12 1 CAW CONECT H13 1 CAW CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAV CONECT H17 1 CAV CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CBC CONECT H21 1 CBB CONECT H22 1 CAQ CONECT H23 1 CAQ CONECT H24 1 CAM CONECT H25 1 CAM CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAR CONECT H29 1 CAR CONECT H30 1 NAB CONECT H31 1 NAB CONECT H33 1 CAG CONECT H34 1 CAE CONECT H35 1 CAD CONECT H36 1 CAF CONECT H37 1 CAH END HET 2SF 66 HETNAM 2SF 4-(3-{4-[(R)-amino(cyclopentyl)phenylmethyl]piperidin-1 HETNAM 2 2SF -yl}propoxy)benzonitrile FORMUL 2SF C27 H35 N3 O1 RESIDUE 2SH 56 CONECT C4 3 C5 C3 CL1 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 C9 N11 H2 CONECT C15 4 N14 C16 H3 H4 CONECT C17 3 C22 C16 C18 CONECT C20 3 N19 N21 N24 CONECT C22 3 C17 N21 C23 CONECT C26 4 C25 C27 H5 H6 CONECT C1 3 C6 C2 H7 CONECT C2 3 C1 C3 H8 CONECT C3 3 C4 C2 F32 CONECT C9 4 C7 O10 H9 H10 CONECT O10 2 C9 H11 CONECT N11 3 C7 C12 H12 CONECT C12 3 N11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C15 C12 C23 CONECT C16 4 C15 C17 H13 H14 CONECT C18 3 C17 N19 H15 CONECT N19 2 C20 C18 CONECT N21 2 C20 C22 CONECT C23 4 C22 N14 H16 H17 CONECT N24 3 C20 C25 H18 CONECT C25 4 C26 N24 C30 H19 CONECT C27 4 C26 O28 H20 H21 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H22 H23 CONECT C30 4 C25 C29 H24 H25 CONECT CL1 1 C4 CONECT F32 1 C3 CONECT H1 1 C5 CONECT H2 1 C7 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C26 CONECT H6 1 C26 CONECT H7 1 C1 CONECT H8 1 C2 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 O10 CONECT H12 1 N11 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C18 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 N24 CONECT H19 1 C25 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C29 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H25 1 C30 END HET 2SH 56 HETNAM 2SH N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-( HETNAM 2 2SH tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d] HETNAM 3 2SH pyrimidine-7(6H)-carboxamide FORMUL 2SH C21 H25 Cl1 F1 N5 O3 RESIDUE 2SI 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O61 O62 CONECT O1 2 C1 H1O1 CONECT O2 2 C2 S CONECT O3 2 C3 H3O1 CONECT O5 2 C1 C5 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT S 4 O2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT O4 2 C4 H4O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1O1 1 O1 CONECT H3O1 1 O3 CONECT HO61 1 O61 CONECT HOS3 1 O3S CONECT H4O1 1 O4 END HET 2SI 27 HETNAM 2SI 2-O-SULFO-A-L-IDURONIC ACID FORMUL 2SI C6 H10 O10 S1 RESIDUE 2SJ 51 CONECT O4 1 C12 CONECT C12 3 O4 C13 N1 CONECT C13 4 C12 H1 H2 H3 CONECT N1 3 C12 C11 H4 CONECT C11 4 N1 C14 C10 H5 CONECT C14 3 C11 C15 C21 CONECT C15 3 C14 C16 H6 CONECT C10 4 C11 C9 H7 H8 CONECT C9 4 C10 C8 H9 H10 CONECT C8 3 C9 C7 C22 CONECT C7 3 C8 C5 H11 CONECT C5 3 C7 C3 O3 CONECT C3 3 C5 C1 O2 CONECT C1 3 C3 O1 C22 CONECT O1 2 C1 C2 CONECT C2 4 O1 H12 H13 H14 CONECT O2 2 C3 C4 CONECT C4 4 O2 H15 H16 H17 CONECT O3 2 C5 C6 CONECT C6 4 O3 H18 H19 H20 CONECT C22 3 C8 C1 C21 CONECT C21 3 C14 C22 C20 CONECT C20 3 C21 C19 H21 CONECT C19 3 C20 C17 H22 CONECT C17 3 C19 C16 O6 CONECT C16 3 C15 C17 O5 CONECT O5 1 C16 CONECT O6 2 C17 H23 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 N1 CONECT H5 1 C11 CONECT H6 1 C15 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C7 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 C4 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C6 CONECT H21 1 C20 CONECT H22 1 C19 CONECT H23 1 O6 END HET 2SJ 51 HETSYN 2SJ Colchiceine HETNAM 2SJ N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetra HETNAM 2 2SJ hydrobenzo[a]heptalen-7-yl]acetamide FORMUL 2SJ C21 H23 N1 O6 RESIDUE 2SK 37 CONECT C5 4 N5 C4 C1 H5 CONECT N5 3 C5 C8 HN5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C5 C2 S6 H1 CONECT S6 2 C1 C7 CONECT C7 4 S6 H71 H72 H73 CONECT C8 4 N5 C9 H81 H82 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET 2SK 37 HETNAM 2SK (1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPEN HETNAM 2 2SK TANE-1,2,3-TRIOL FORMUL 2SK C13 H19 N1 O3 S1 RESIDUE 2SM 38 CONECT C24 4 O23 H24 H24A H24B CONECT O23 2 C24 C22 CONECT C22 3 O23 O25 C4 CONECT O25 1 C22 CONECT C4 3 C22 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 S7 CONECT S7 4 C5 O18 O17 N8 CONECT O18 1 S7 CONECT O17 1 S7 CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 O20 N10 CONECT O20 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 N12 N16 CONECT N12 2 C11 C13 CONECT C13 3 N12 C28 C14 CONECT C28 4 C13 H28 H28A H28B CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C11 C15 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HN10 1 N10 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H14 1 C14 CONECT H15 1 C15 END HET 2SM 38 HETNAM 2SM methyl 2-{[(4-methylpyrimidin-2-yl)carbamoyl]sulfamoyl} HETNAM 2 2SM benzoate FORMUL 2SM C14 H14 N4 O5 S1 RESIDUE 2SO 69 CONECT C 3 CA O OXT CONECT CA 4 C CB N HA CONECT CB 4 CA C12 HB2 HB3 CONECT C12 3 CB C13 N16 CONECT C13 3 C12 N14 H13 CONECT N14 3 C13 C15 CCA CONECT C15 3 N14 N16 H15 CONECT N16 3 C12 C15 C17 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT N 3 CA H H2 CONECT O 1 C CONECT CCA 4 N14 C32 HCA HCAA CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H 1 N CONECT H2 1 N CONECT C32 4 CCA C33 H32 H33 CONECT C33 4 C32 C34 O4 H34 CONECT C34 4 C33 O3 H35 H36 CONECT O3 2 C34 H37 CONECT O4 2 C33 H38 CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HXT 1 OXT CONECT H32 1 C32 CONECT H33 1 C32 CONECT H34 1 C33 CONECT H35 1 C34 CONECT H36 1 C34 CONECT H37 1 O3 CONECT H38 1 O4 END HET 2SO 69 HETNAM 2SO 3-{3-[(3R)-3,4-dihydroxybutyl]-1-(8-phenyloctyl)-1H-imi HETNAM 2 2SO dazol-3-ium-5-yl}-L-alanine FORMUL 2SO C24 H38 N3 O4 1+ RESIDUE 2SP 125 CONECT O1P 2 P H1P CONECT P 4 O1P O2P O4P O3P CONECT O2P 1 P CONECT O4P 2 P H4P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C31 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT H1P 1 O1P CONECT H4P 1 O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 2SP 125 HETNAM 2SP (1S)-2-(PHOSPHONOOXY)-1-[(STEAROYLOXY)METHYL]ETHYL STEA HETNAM 2 2SP RATE FORMUL 2SP C39 H77 O8 P1 RESIDUE 2SQ 61 CONECT C01 4 C05 H1 H2 H3 CONECT C05 3 C01 C06 C22 CONECT C06 3 C05 C07 C17 CONECT C07 4 C06 C10 H4 H5 CONECT C10 4 C07 C13 H6 H7 CONECT C13 4 C10 O16 H8 H9 CONECT O16 2 C13 C17 CONECT C17 3 C06 O16 C18 CONECT C18 3 C17 F19 C20 CONECT F19 1 C18 CONECT C20 3 C18 C22 H10 CONECT C22 3 C05 C20 C23 CONECT C23 3 C22 C24 C61 CONECT C24 3 C23 C25 N45 CONECT C25 4 C24 O27 C41 H11 CONECT O27 2 C25 C28 CONECT C28 4 O27 C29 C33 C37 CONECT C29 4 C28 H12 H13 H14 CONECT C33 4 C28 H15 H16 H17 CONECT C37 4 C28 H18 H19 H20 CONECT C41 3 C25 O42 O44 CONECT O42 1 C41 CONECT O44 2 C41 H21 CONECT N45 3 C24 C46 C50 CONECT C46 4 N45 H22 H23 H24 CONECT C50 3 N45 O51 C52 CONECT O51 1 C50 CONECT C52 3 C50 C53 C61 CONECT C53 3 C52 C55 H25 CONECT C55 3 C53 C57 H26 CONECT C57 3 C55 C59 H27 CONECT C59 3 C57 C61 H28 CONECT C61 3 C23 C52 C59 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C20 CONECT H11 1 C25 CONECT H12 1 C29 CONECT H13 1 C29 CONECT H14 1 C29 CONECT H15 1 C33 CONECT H16 1 C33 CONECT H17 1 C33 CONECT H18 1 C37 CONECT H19 1 C37 CONECT H20 1 C37 CONECT H21 1 O44 CONECT H22 1 C46 CONECT H23 1 C46 CONECT H24 1 C46 CONECT H25 1 C53 CONECT H26 1 C55 CONECT H27 1 C57 CONECT H28 1 C59 END HET 2SQ 61 HETNAM 2SQ (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-ch HETNAM 2 2SQ romen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl] HETNAM 3 2SQ ethanoic acid FORMUL 2SQ C26 H28 F1 N1 O5 RESIDUE 2SR 54 CONECT C01 4 C02 C06 H1 H2 CONECT C02 4 C01 C03 C07 H3 CONECT C03 4 C02 C04 H4 H5 CONECT C04 4 C03 O05 H6 H7 CONECT O05 2 C04 C06 CONECT C06 4 C01 O05 H8 H9 CONECT C07 4 C02 O11 C12 H10 CONECT C08 3 C09 C12 O13 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 O11 C17 CONECT O11 2 C07 C10 CONECT C12 3 C07 C08 H11 CONECT O13 2 C08 H12 CONECT C14 3 C09 C15 H13 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H14 CONECT C17 3 C10 C16 C19 CONECT C18 4 C15 H15 H16 H17 CONECT C19 3 C17 C20 C24 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 C22 O25 CONECT C22 3 C21 C23 O26 CONECT C23 3 C22 C24 H19 CONECT C24 3 C19 C23 H20 CONECT O25 2 C21 C27 CONECT O26 2 C22 C28 CONECT C27 4 O25 H21 H22 H23 CONECT C28 4 O26 H24 H25 H26 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C06 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 C12 CONECT H12 1 O13 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C20 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C28 END HET 2SR 54 HETNAM 2SR (2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H- HETNAM 2 2SR pyran-4-yl)-2H-chromen-4-ol FORMUL 2SR C23 H26 O5 RESIDUE 2SS 72 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C15 CONECT C8 3 C10 C12 C16 CONECT C9 3 C4 C7 C24 CONECT C10 3 C5 C8 C25 CONECT C11 3 C6 C12 O38 CONECT C12 3 C8 C11 O37 CONECT C13 3 C14 H131 H132 CONECT C14 3 C13 C26 H14 CONECT C15 3 C7 N30 O34 CONECT C16 3 C8 O32 O35 CONECT C17 3 C27 O33 O36 CONECT C18 4 C19 C20 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C20 4 C18 C22 H201 H202 CONECT C21 4 C23 O37 H211 H212 CONECT C22 4 C19 C20 C28 H22 CONECT C23 4 C21 C29 O38 H23 CONECT C24 4 C9 N31 H241 H242 CONECT C25 4 C10 N31 H251 H252 CONECT C26 4 C14 N31 H261 H262 CONECT C27 4 C17 C29 H271 H272 CONECT C28 4 C22 N30 H281 H282 CONECT C29 4 C23 C27 H291 H292 CONECT N30 3 C15 C28 H30 CONECT N31 3 C24 C25 C26 CONECT O32 2 C16 H32 CONECT O33 2 C17 H33 CONECT O34 1 C15 CONECT O35 1 C16 CONECT O36 1 C17 CONECT O37 2 C12 C21 CONECT O38 2 C11 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H30 1 N30 CONECT H32 1 O32 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H33 1 O33 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET 2SS 72 HETNAM 2SS (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-pr HETNAM 2 2SS op-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-d HETNAM 3 2SS ihydro-1,4-benzodioxine-5-carboxylic acid FORMUL 2SS C29 H34 N2 O7 RESIDUE 2ST 40 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C2' 4 C1' C3' SE H2' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT SE 2 C2' CA' CONECT CA' 4 SE HA'1 HA'2 HA'3 CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' CONECT HO3' 1 O3' END HET 2ST 40 HETNAM 2ST 5-METHYL-2'-SE-METHYL-2'-SELENOURIDINE 5'-(DIHYDROGEN P HETNAM 2 2ST HOSPHATE) FORMUL 2ST C11 H17 N2 O8 P1 Se1 RESIDUE 2SU 30 CONECT F01 1 C10 CONECT O02 2 C13 H1 CONECT O03 1 C13 CONECT N04 3 C11 C12 H2 CONECT N05 3 C06 H3 H4 CONECT C06 4 N05 C07 C10 C13 CONECT C07 4 C06 C08 H6 H7 CONECT C08 3 C07 C09 C12 CONECT C09 3 C08 C11 C14 CONECT C10 4 F01 C06 H8 H9 CONECT C11 3 N04 C09 C15 CONECT C12 3 N04 C08 H10 CONECT C13 3 O02 O03 C06 CONECT C14 3 C09 C16 H11 CONECT C15 3 C11 C17 H12 CONECT C16 3 C14 C17 H13 CONECT C17 3 C15 C16 H14 CONECT H1 1 O02 CONECT H2 1 N04 CONECT H3 1 N05 CONECT H4 1 N05 CONECT H6 1 C07 CONECT H7 1 C07 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C17 END HET 2SU 30 HETNAM 2SU alpha-(fluoromethyl)-D-tryptophan FORMUL 2SU C12 H13 F1 N2 O2 RESIDUE 2SW 72 CONECT C17 3 C16 C6 H1 CONECT C16 3 C17 CL2 C15 CONECT CL2 1 C16 CONECT C15 3 C16 C14 H2 CONECT C14 3 C15 C13 H3 CONECT C13 3 C14 C6 H4 CONECT C6 3 C17 C13 C2 CONECT C2 4 C6 C3 C1 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C21 C24 C5 CONECT C21 4 C4 C23 H8 H9 CONECT C23 3 C21 O3 O2 CONECT O3 2 C23 H10 CONECT O2 1 C23 CONECT C24 4 C4 H11 H12 H13 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C18 C1 CONECT C18 4 N1 C19 C20 H14 CONECT C19 4 C18 C22 H15 H16 CONECT C22 4 C19 H17 H18 H19 CONECT C20 4 C18 S1 H20 H21 CONECT C1 4 C2 N1 C7 H22 CONECT C7 3 C1 C8 C12 CONECT C8 3 C7 C9 H23 CONECT C9 3 C8 C10 H24 CONECT C10 3 C9 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C10 C12 H25 CONECT C12 3 C7 C11 H26 CONECT S1 4 C20 O4 O5 C25 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C25 4 S1 C26 C27 C28 CONECT C26 4 C25 H27 H28 H29 CONECT C27 4 C25 H30 H31 H32 CONECT C28 4 C25 H33 H34 H35 CONECT H1 1 C17 CONECT H2 1 C15 CONECT H3 1 C14 CONECT H4 1 C13 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 O3 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C1 CONECT H23 1 C8 CONECT H24 1 C9 CONECT H25 1 C11 CONECT H26 1 C12 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C26 CONECT H30 1 C27 CONECT H31 1 C27 CONECT H32 1 C27 CONECT H33 1 C28 CONECT H34 1 C28 CONECT H35 1 C28 END HET 2SW 72 HETNAM 2SW [(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5 HETNAM 2 2SW -(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopipe HETNAM 3 2SW ridin-3-yl]acetic acid FORMUL 2SW C28 H35 Cl2 N1 O5 S1 RESIDUE 2SX 22 CONECT O14 1 C12 CONECT C12 3 O14 O13 C11 CONECT O13 2 C12 H1 CONECT C11 4 C12 C9 H2 H3 CONECT C9 3 C11 C5 C8 CONECT C5 3 C9 C4 C6 CONECT C4 3 C5 C1 H4 CONECT C1 3 C4 BR1 C2 CONECT BR1 1 C1 CONECT C8 3 C9 N7 H5 CONECT N7 3 C8 C6 H6 CONECT C6 3 C5 N7 C3 CONECT C3 3 C6 C2 H7 CONECT C2 3 C1 C3 H8 CONECT H1 1 O13 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C4 CONECT H5 1 C8 CONECT H6 1 N7 CONECT H7 1 C3 CONECT H8 1 C2 END HET 2SX 22 HETNAM 2SX (5-bromo-1H-indol-3-yl)acetic acid FORMUL 2SX C10 H8 Br1 N1 O2 RESIDUE 2SY 35 CONECT CL2 1 C16 CONECT C16 3 CL2 C13 C20 CONECT C13 3 C16 C10 H1 CONECT C20 3 C16 C17 H2 CONECT C17 3 C20 C14 H3 CONECT C14 3 C17 C10 H4 CONECT C10 3 C13 C14 C6 CONECT C6 4 C10 N2 H5 H6 CONECT N2 3 C6 C5 C1 CONECT C5 3 N2 C7 H7 CONECT C7 3 C5 C11 C3 CONECT C11 4 C7 C15 H8 H9 CONECT C15 3 C11 O19 O18 CONECT O19 1 C15 CONECT O18 2 C15 H10 CONECT C3 3 C7 C1 C8 CONECT C1 3 N2 C3 C4 CONECT C8 3 C3 C12 H11 CONECT C12 3 C8 C9 H12 CONECT C9 3 C12 C4 H13 CONECT C4 3 C1 C9 H14 CONECT H1 1 C13 CONECT H2 1 C20 CONECT H3 1 C17 CONECT H4 1 C14 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C5 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 O18 CONECT H11 1 C8 CONECT H12 1 C12 CONECT H13 1 C9 CONECT H14 1 C4 END HET 2SY 35 HETNAM 2SY [1-(3-chlorobenzyl)-1H-indol-3-yl]acetic acid FORMUL 2SY C17 H14 Cl1 N1 O2 RESIDUE 2SZ 70 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H5 H6 CONECT C4 4 C3 N5 H7 H8 CONECT N5 3 C4 C6 C8 CONECT C6 4 N5 C7 H10 H11 CONECT C7 4 N2 C6 H12 H13 CONECT C8 4 N5 C9 H14 H15 CONECT C9 3 C8 C10 N14 CONECT C10 3 C9 C11 H16 CONECT C11 3 C10 C12 H17 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 N14 H18 CONECT N14 2 C9 C13 CONECT C15 2 C12 C16 CONECT C16 2 C15 C17 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H19 CONECT C19 3 C18 C20 H20 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C20 C24 C28 CONECT C24 3 C23 C25 H23 CONECT C25 3 C24 C26 C38 CONECT C26 3 C25 N27 H24 CONECT N27 2 C26 C28 CONECT C28 3 C23 N27 N29 CONECT N29 3 C28 C30 C33 CONECT C30 3 N29 N31 H25 CONECT N31 2 C30 C32 CONECT C32 3 N31 C33 C37 CONECT C33 3 N29 C32 C34 CONECT C34 3 C33 C35 H26 CONECT C35 3 C34 C36 H27 CONECT C36 3 C35 C37 H28 CONECT C37 3 C32 C36 H29 CONECT C38 3 C25 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 O41 H30 CONECT O41 2 N40 H31 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 C13 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C24 CONECT H24 1 C26 CONECT H25 1 C30 CONECT H26 1 C34 CONECT H27 1 C35 CONECT H28 1 C36 CONECT H29 1 C37 CONECT H30 1 N40 CONECT H31 1 O41 END HET 2SZ 70 HETNAM 2SZ 6-(1H-benzimidazol-1-yl)-N-hydroxy-5-[4-({6-[(4-methylp HETNAM 2 2SZ iperazin-1-yl)methyl]pyridin-3-yl}ethynyl)phenyl]pyridi HETNAM 3 2SZ ne-3-carboxamide FORMUL 2SZ C32 H29 N7 O2 RESIDUE 2T0 30 CONECT C1 3 C2 C6 O18 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C52 C21 CONECT C52 3 C4 C6 C10 CONECT C6 3 C1 C52 H6 CONECT P8 4 O18 O26 O27 O28 CONECT C9 3 C10 S11 C20 CONECT C10 3 C52 C9 N13 CONECT S11 2 C9 C12 CONECT C12 3 S11 N13 N14 CONECT N13 2 C10 C12 CONECT N14 3 C12 HN14 HN1A CONECT O18 2 C1 P8 CONECT C20 4 C9 C21 H20 H7 CONECT C21 4 C4 C20 H21 H9 CONECT O26 2 P8 HO26 CONECT O27 1 P8 CONECT O28 2 P8 HO28 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT H20 1 C20 CONECT H7 1 C20 CONECT H21 1 C21 CONECT H9 1 C21 CONECT HO26 1 O26 CONECT HO28 1 O28 END HET 2T0 30 HETNAM 2T0 2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihy HETNAM 2 2T0 drogen phosphate FORMUL 2T0 C11 H11 N2 O4 P1 S1 RESIDUE 2T1 47 CONECT N1 3 C10 C14 C9 CONECT N3 3 C13 C14 HN3 CONECT C4 3 C5 C3 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 4 C8 C11 C3 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 N1 C11 H10 H10A CONECT C13 3 N3 C15 C17 CONECT C15 3 C13 C21 C16 CONECT C17 3 C13 C18 H17 CONECT C21 3 C15 O3 O2 CONECT O3 2 C21 HO3 CONECT O2 1 C21 CONECT C16 3 C15 C19 H16 CONECT C19 3 C16 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C14 3 N1 N3 O1 CONECT O1 1 C14 CONECT C11 4 C7 C10 H11 H11A CONECT C9 4 N1 C8 H9 H9A CONECT C3 3 C4 C7 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT C12 4 C4 F1 F3 F2 CONECT F1 1 C12 CONECT F3 1 C12 CONECT F2 1 C12 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H2 1 C2 CONECT H1 1 C1 END HET 2T1 47 HETNAM 2T1 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbon HETNAM 2 2T1 yl)amino]benzoic acid FORMUL 2T1 C20 H19 F3 N2 O3 RESIDUE 2T2 37 CONECT O3 2 C2 H1 CONECT C2 3 O3 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 C5 H2 H3 CONECT C5 3 C4 C22 C6 CONECT C22 3 C5 C21 C17 CONECT C21 3 C22 C20 H4 CONECT C20 3 C21 C19 H5 CONECT C19 3 C20 C18 H6 CONECT C18 3 C19 C17 H7 CONECT C17 3 C22 C18 N7 CONECT N7 3 C17 C6 C8 CONECT C6 3 C5 N7 H8 CONECT C8 4 N7 C9 H9 H10 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H11 CONECT C13 3 C14 C15 C12 CONECT C15 2 C13 C16 CONECT C16 2 C15 H12 CONECT C12 3 C13 C11 H13 CONECT C11 3 C12 C10 H14 CONECT C10 3 C9 C11 H15 CONECT H1 1 O3 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C21 CONECT H5 1 C20 CONECT H6 1 C19 CONECT H7 1 C18 CONECT H8 1 C6 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C14 CONECT H12 1 C16 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C10 END HET 2T2 37 HETNAM 2T2 [1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid FORMUL 2T2 C19 H15 N1 O2 RESIDUE 2T3 27 CONECT O4 2 C4 HO4 CONECT C4 3 O4 O41 C3 CONECT O41 1 C4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 3 C2 O11 N1 CONECT O11 1 C1 CONECT N1 3 C1 C16 HN1 CONECT C16 3 N1 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 2T3 27 HETNAM 2T3 (2R,3R)-4-ANILINO-2,3-DIHYDROXY-4-OXOBUTANOIC ACID FORMUL 2T3 C10 H11 N1 O5 RESIDUE 2T4 30 CONECT C1 3 C2 C6 O14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 C9 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 C9 S10 CONECT C9 3 C6 C8 N12 CONECT S10 2 C8 C11 CONECT C11 3 S10 N12 N13 CONECT N12 2 C9 C11 CONECT N13 3 C11 HN13 HN1A CONECT O14 2 C1 C15 CONECT C15 4 O14 P16 H15 H15A CONECT P16 4 C15 O17 O18 O19 CONECT O17 2 P16 HO17 CONECT O18 2 P16 HO18 CONECT O19 1 P16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO17 1 O17 CONECT HO18 1 O18 END HET 2T4 30 HETNAM 2T4 {[(2-amino-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl HETNAM 2 2T4 }phosphonic acid FORMUL 2T4 C11 H11 N2 O4 P1 S1 RESIDUE 2T5 28 CONECT P1 4 O2 O3 O4 C5 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT C5 4 P1 O6 H5 H5A CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 C12 CONECT C8 3 C7 C9 C15 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C9 C14 H13 H13A CONECT C14 3 C13 C15 S16 CONECT C15 3 C8 C14 N18 CONECT S16 2 C14 C17 CONECT C17 3 S16 N18 H17 CONECT N18 2 C15 C17 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 END HET 2T5 28 HETNAM 2T5 [(8H-indeno[1,2-d][1,3]thiazol-4-yloxy)methyl]phosphoni HETNAM 2 2T5 c acid FORMUL 2T5 C11 H10 N1 O4 P1 S1 RESIDUE 2T6 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 O13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C16 CONECT C7 4 C1 C8 H7 H7A CONECT C8 3 C7 C9 S10 CONECT C9 3 C2 C8 N12 CONECT S10 2 C8 C11 CONECT C11 3 S10 N12 H11 CONECT N12 2 C9 C11 CONECT O13 2 C3 C14 CONECT C14 4 O13 P19 H14 H14A CONECT O15 1 P19 CONECT C16 3 C6 N17 O18 CONECT N17 3 C16 HN17 HN1A CONECT O18 1 C16 CONECT P19 4 C14 O15 O20 O21 CONECT O20 2 P19 HO20 CONECT O21 2 P19 HO21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT HO20 1 O20 CONECT HO21 1 O21 END HET 2T6 32 HETNAM 2T6 {[(7-carbamoyl-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]me HETNAM 2 2T6 thyl}phosphonic acid FORMUL 2T6 C12 H11 N2 O5 P1 S1 RESIDUE 2T7 41 CONECT O25 1 N23 CONECT N23 3 O25 O24 C20 CONECT O24 1 N23 CONECT C20 3 N23 C21 C17 CONECT C21 3 C20 C18 H1 CONECT C18 3 C21 C16 H2 CONECT C16 3 C18 O19 C15 CONECT O19 2 C16 C22 CONECT C22 4 O19 H3 H4 H5 CONECT C17 3 C20 C15 H6 CONECT C15 3 C16 C17 C3 CONECT C3 4 C15 N2 H7 H8 CONECT N2 3 C3 C10 C7 CONECT C10 3 N2 C5 C9 CONECT C5 3 C10 C4 H9 CONECT C4 3 C5 C1 H10 CONECT C9 3 C10 C6 C8 CONECT C6 3 C9 C1 H11 CONECT C1 3 C4 C6 H12 CONECT C8 3 C9 C7 C11 CONECT C7 3 N2 C8 H13 CONECT C11 4 C8 C12 H14 H15 CONECT C12 3 C11 O13 O14 CONECT O13 2 C12 H16 CONECT O14 1 C12 CONECT H1 1 C21 CONECT H2 1 C18 CONECT H3 1 C22 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C17 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C5 CONECT H10 1 C4 CONECT H11 1 C6 CONECT H12 1 C1 CONECT H13 1 C7 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 O13 END HET 2T7 41 HETNAM 2T7 [1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid FORMUL 2T7 C18 H16 N2 O5 RESIDUE 2T8 8 CONECT C 2 IR O CONECT O 1 C CONECT CL1 1 IR CONECT CL2 1 IR CONECT O2 1 IR CONECT CL3 1 IR CONECT CL4 1 IR END HET 2T8 8 HETNAM 2T8 carbonyl(tetrachloro)oxidoiridium FORMUL 2T8 C1 Cl4 Ir1 O2 RESIDUE 2T9 55 CONECT O33 1 N31 CONECT N31 3 O33 O32 C6 CONECT O32 1 N31 CONECT C6 3 N31 C5 C7 CONECT C5 3 C6 C4 H1 CONECT C4 3 C5 C3 H2 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C3 C9 CONECT C3 3 C4 C8 O2 CONECT O2 2 C3 C1 CONECT C1 4 O2 H4 H5 H6 CONECT C9 4 C8 N10 H7 H8 CONECT N10 3 C9 C22 C11 CONECT C22 3 N10 C17 C21 CONECT C17 3 C22 C12 C18 CONECT C12 3 C17 C13 C11 CONECT C13 4 C12 C14 H9 H10 CONECT C14 3 C13 O16 O15 CONECT O16 1 C14 CONECT O15 2 C14 H11 CONECT C11 3 N10 C12 H12 CONECT C21 3 C22 C20 H13 CONECT C20 3 C21 C19 C23 CONECT C19 3 C20 C18 H14 CONECT C18 3 C17 C19 H15 CONECT C23 3 C20 C30 C24 CONECT C30 3 C23 C28 H16 CONECT C28 3 C30 N29 C27 CONECT N29 3 C28 H17 H18 CONECT C27 3 C28 C25 H19 CONECT C25 3 C27 N26 C24 CONECT N26 3 C25 H20 H21 CONECT C24 3 C23 C25 H22 CONECT H1 1 C5 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 O15 CONECT H12 1 C11 CONECT H13 1 C21 CONECT H14 1 C19 CONECT H15 1 C18 CONECT H16 1 C30 CONECT H17 1 N29 CONECT H18 1 N29 CONECT H19 1 C27 CONECT H20 1 N26 CONECT H21 1 N26 CONECT H22 1 C24 END HET 2T9 55 HETNAM 2T9 [6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-i HETNAM 2 2T9 ndol-3-yl]acetic acid FORMUL 2T9 C24 H22 N4 O5 RESIDUE 2TA 73 CONECT CAQ 4 CAR NAP H1 H2 CONECT CAR 4 CAQ CAS H3 H4 CONECT CAS 4 CAR CAT H5 H6 CONECT CAT 4 CAS NAP H7 H8 CONECT NAP 3 CAQ CAT CAO CONECT CAO 4 NAP CAN H10 H11 CONECT CAN 4 CAO OAM H12 H13 CONECT OAM 2 CAN CAJ CONECT CAJ 3 OAM CAK CAI CONECT CAK 3 CAJ CAL H14 CONECT CAL 3 CAK CAG H15 CONECT CAI 3 CAJ CAH H16 CONECT CAH 3 CAI CAG H17 CONECT CAG 3 CAL CAH NAF CONECT NAF 3 CAG C2 H18 CONECT C2 3 NAF N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H19 CONECT C5 3 C6 CAA C4 CONECT CAA 4 C5 H20 H21 H22 CONECT C4 3 N3 C5 NAW CONECT NAW 3 C4 CAX H23 CONECT CAX 3 NAW CBC CAY CONECT CBC 3 CAX CBB H24 CONECT CAY 3 CAX CAZ H25 CONECT CAZ 3 CAY CBA H26 CONECT CBA 3 CAZ CBB H27 CONECT CBB 3 CBC CBA SBD CONECT SBD 4 CBB OBJ OBK NBE CONECT OBJ 1 SBD CONECT OBK 1 SBD CONECT NBE 3 SBD CBF H28 CONECT CBF 4 NBE CBH CBI CBG CONECT CBH 4 CBF H29 H30 H31 CONECT CBI 4 CBF H32 H33 H34 CONECT CBG 4 CBF H35 H36 H37 CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAR CONECT H4 1 CAR CONECT H5 1 CAS CONECT H6 1 CAS CONECT H7 1 CAT CONECT H8 1 CAT CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAK CONECT H15 1 CAL CONECT H16 1 CAI CONECT H17 1 CAH CONECT H18 1 NAF CONECT H19 1 C6 CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 NAW CONECT H24 1 CBC CONECT H25 1 CAY CONECT H26 1 CAZ CONECT H27 1 CBA CONECT H28 1 NBE CONECT H29 1 CBH CONECT H30 1 CBH CONECT H31 1 CBH CONECT H32 1 CBI CONECT H33 1 CBI CONECT H34 1 CBI CONECT H35 1 CBG CONECT H36 1 CBG CONECT H37 1 CBG END HET 2TA 73 HETNAM 2TA N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)eth HETNAM 2 2TA oxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamid HETNAM 3 2TA e FORMUL 2TA C27 H36 N6 O3 S1 RESIDUE 2TB 27 CONECT C1 4 C2 C6 N1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT N1 4 C1 HN11 HN12 HN13 CONECT N3 4 C3 HN31 HN32 HN33 CONECT O5 2 C5 HO5 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HO5 1 O5 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 2TB 27 HETNAM 2TB 1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHEXANE FORMUL 2TB C6 H16 N2 O3 2+ RESIDUE 2TC 53 CONECT C1 3 O1 C2 C1C CONECT O1 1 C1 CONECT C2 3 C1 C21 C3 CONECT C21 2 C2 N21 CONECT N21 1 C21 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 4 C3 N4 C41 H4 CONECT N4 3 C4 C43 C42 CONECT C43 4 N4 H431 H432 H433 CONECT C42 4 N4 H421 H422 H423 CONECT C41 4 C4 C5 C1C H41 CONECT C5 4 C41 C51 H51C H52C CONECT C51 4 C5 C6 C1B H51 CONECT C6 4 C51 C62 O6 C61 CONECT C62 4 C6 H621 H622 H623 CONECT O6 2 C6 C11 CONECT C61 3 C6 C7 C1A CONECT C7 3 C61 C8 CL7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C1A CONECT O10 2 C10 H10 CONECT C1A 3 C61 C10 C11 CONECT O11 1 C11 CONECT C1B 4 C51 C12 H1B H2B CONECT C12 3 C1B O12 C1C CONECT O12 1 C12 CONECT C1C 4 C1 C41 C12 O1C CONECT CL7 1 C7 CONECT C11 3 O6 C1A O11 CONECT O1C 2 C1C H1C CONECT H3 1 O3 CONECT H4 1 C4 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H51 1 C51 CONECT H1B 1 C1B CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 O10 CONECT H2B 1 C1B CONECT H1C 1 O1C END HET 2TC 53 HETSYN 2TC 7-CHLOR-2-CYANO-ISO-TETRACYCLINE HETNAM 2TC (4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-O HETNAM 2 2TC XO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8 HETNAM 3 2TC A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTH HETNAM 4 2TC ALENE-2-CARBONITRILE FORMUL 2TC C22 H21 Cl1 N2 O7 RESIDUE 2TD 38 CONECT O1 1 C2 CONECT C2 3 O1 C1 C3 CONECT C1 4 C2 H1 H1A H1B CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 H13 H13A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 END HET 2TD 38 HETNAM 2TD tridec-12-en-2-one FORMUL 2TD C13 H24 O1 RESIDUE 2TE 60 CONECT C23 4 C22 H23 H23A H23B CONECT C22 2 C23 C21 CONECT C21 2 C22 C20 CONECT C20 4 C21 C12 H20 H20A CONECT C12 4 C20 C24 O3 C9 CONECT C24 4 C12 F2 F3 F1 CONECT F2 1 C24 CONECT F3 1 C24 CONECT F1 1 C24 CONECT O3 2 C12 HO3 CONECT C9 3 C12 C10 C8 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 N1 CONECT N1 3 C6 C2 C1 CONECT C2 4 N1 C3 C13 H2 CONECT C3 4 C2 N2 H3 H3A CONECT C13 2 C2 C14 CONECT C14 2 C13 C15 CONECT C15 4 C14 H15 H15A H15B CONECT C1 4 N1 C4 H1 H1A CONECT C4 4 C1 N2 H4 H4A CONECT N2 3 C3 C4 S1 CONECT S1 4 N2 O1 O2 C5 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C5 3 S1 C19 C16 CONECT C19 3 C5 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 N4 N3 CONECT N4 3 C17 HN4 HN4A CONECT N3 2 C17 C16 CONECT C16 3 C5 N3 H16 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO3 1 O3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H19 1 C19 CONECT H18 1 C18 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H16 1 C16 END HET 2TE 60 HETNAM 2TE (2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(pr HETNAM 2 2TE op-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex- HETNAM 3 2TE 4-yn-2-ol FORMUL 2TE C24 H25 F3 N4 O3 S1 RESIDUE 2TF 56 CONECT C19 3 C18 C5 H1 CONECT C18 3 C19 C17 H2 CONECT C17 3 C18 N4 N3 CONECT N4 3 C17 H3 H4 CONECT N3 2 C17 C16 CONECT C16 3 N3 C5 H5 CONECT C5 3 C19 C16 S1 CONECT S1 4 C5 O1 O2 N2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N2 3 S1 C3 C4 CONECT C3 4 N2 C2 H6 H7 CONECT C2 4 C3 C13 N1 H8 CONECT C13 2 C2 C14 CONECT C14 2 C13 C15 CONECT C15 4 C14 H9 H10 H11 CONECT C4 4 N2 C1 H12 H13 CONECT C1 4 C4 N1 H14 H15 CONECT N1 3 C2 C1 C6 CONECT C6 3 N1 C11 C7 CONECT C11 3 C6 C10 H16 CONECT C10 3 C11 C9 H17 CONECT C7 3 C6 C8 H18 CONECT C8 3 C7 C9 H19 CONECT C9 3 C10 C8 C12 CONECT C12 4 C9 C21 O3 C20 CONECT C21 4 C12 F2 F3 F1 CONECT F2 1 C21 CONECT F3 1 C21 CONECT F1 1 C21 CONECT O3 2 C12 H20 CONECT C20 4 C12 O4 H21 H22 CONECT O4 2 C20 H23 CONECT H1 1 C19 CONECT H2 1 C18 CONECT H3 1 N4 CONECT H4 1 N4 CONECT H5 1 C16 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C2 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C11 CONECT H17 1 C10 CONECT H18 1 C7 CONECT H19 1 C8 CONECT H20 1 O3 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 O4 END HET 2TF 56 HETNAM 2TF (2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(pr HETNAM 2 2TF op-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoroprop HETNAM 3 2TF ane-1,2-diol FORMUL 2TF C21 H23 F3 N4 O4 S1 RESIDUE 2TG 52 CONECT C19 3 C18 C15 H1 CONECT C18 3 C19 C17 H2 CONECT C17 3 C18 N4 N3 CONECT N4 3 C17 H3 H4 CONECT N3 2 C17 C16 CONECT C16 3 N3 C15 H5 CONECT C15 3 C19 C16 S2 CONECT S2 4 C15 O2 O3 N2 CONECT O2 1 S2 CONECT O3 1 S2 CONECT N2 3 S2 C3 C4 CONECT C3 4 N2 C2 H6 H7 CONECT C2 4 C3 C5 N1 H8 CONECT C5 2 C2 C6 CONECT C6 2 C5 C7 CONECT C7 4 C6 H9 H10 H11 CONECT C4 4 N2 C1 H12 H13 CONECT C1 4 C4 N1 H14 H15 CONECT N1 3 C2 C1 C8 CONECT C8 3 N1 C13 C9 CONECT C13 3 C8 C12 H16 CONECT C12 3 C13 C11 H17 CONECT C9 3 C8 C10 H18 CONECT C10 3 C9 C11 H19 CONECT C11 3 C12 C10 S1 CONECT S1 4 C11 C14 O1 N5 CONECT C14 4 S1 F2 F3 F1 CONECT F2 1 C14 CONECT F3 1 C14 CONECT F1 1 C14 CONECT O1 1 S1 CONECT N5 2 S1 H21 CONECT H1 1 C19 CONECT H2 1 C18 CONECT H3 1 N4 CONECT H4 1 N4 CONECT H5 1 C16 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C2 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C13 CONECT H17 1 C12 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H21 1 N5 END HET 2TG 52 HETNAM 2TG 5-{[(3S)-3-(prop-1-yn-1-yl)-4-{4-[S-(trifluoromethyl)su HETNAM 2 2TG lfonimidoyl]phenyl}piperazin-1-yl]sulfonyl}pyridin-2-am HETNAM 3 2TG ine FORMUL 2TG C19 H20 F3 N5 O3 S2 RESIDUE 2TH 35 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C9 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C3 C9 H81 H82 CONECT C9 4 C1 C8 N1 H9 CONECT N1 3 C9 C10 HN1 CONECT C10 3 N1 O2 C11 CONECT O2 1 C10 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 S1 N2 CONECT S1 2 C14 C15 CONECT C15 3 S1 C16 CL1 CONECT C16 3 C13 C15 H16 CONECT CL1 1 C15 CONECT N2 3 C11 C14 HN2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H16 1 C16 CONECT HN2 1 N2 END HET 2TH 35 HETNAM 2TH 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL HETNAM 2 2TH ]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE FORMUL 2TH C16 H13 Cl1 N2 O2 S1 RESIDUE 2TJ 53 CONECT C11 4 N3 H1 H2 H25 CONECT N3 3 C11 S2 H3 CONECT S2 4 N3 O3 O4 C16 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C16 3 S2 C8 C7 CONECT C8 3 C16 C9 H6 CONECT C9 3 C8 C5 H7 CONECT C7 3 C16 C6 H8 CONECT C6 3 C7 C5 H9 CONECT C5 3 C9 C6 N1 CONECT N1 3 C5 C2 C1 CONECT C2 4 N1 C3 C17 H10 CONECT C3 4 C2 N2 H11 H12 CONECT C17 2 C2 C18 CONECT C18 2 C17 C19 CONECT C19 4 C18 H13 H14 H15 CONECT C1 4 N1 C4 H16 H17 CONECT C4 4 C1 N2 H18 H19 CONECT N2 3 C3 C4 S1 CONECT S1 4 N2 O1 O2 C10 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C10 3 S1 C12 C15 CONECT C12 3 C10 C13 H20 CONECT C13 3 C12 C14 H21 CONECT C14 3 C13 N5 N4 CONECT N5 3 C14 H22 H23 CONECT N4 2 C14 C15 CONECT C15 3 C10 N4 H24 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 N3 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C7 CONECT H9 1 C6 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C4 CONECT H19 1 C4 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 N5 CONECT H23 1 N5 CONECT H24 1 C15 CONECT H25 1 C11 END HET 2TJ 53 HETNAM 2TJ 4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn- HETNAM 2 2TJ 1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide FORMUL 2TJ C19 H23 N5 O4 S2 RESIDUE 2TK 42 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 O14 CONECT C04 3 C03 C05 O13 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 C07 CONECT C07 4 C06 C08 H4 H5 CONECT C08 4 C07 C09 H6 H7 CONECT C09 4 C08 C10 H8 H9 CONECT C10 4 C09 C11 H10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C11 H14 H15 H16 CONECT O13 2 C04 H17 CONECT O14 2 C03 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 BR1 CONECT C17 3 C16 C18 H18 CONECT C18 3 C17 C19 H19 CONECT C19 3 C18 C20 H20 CONECT C20 3 C15 C19 H21 CONECT BR1 1 C16 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 C09 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 O13 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 C20 END HET 2TK 42 HETNAM 2TK 2-(2-bromophenoxy)-5-hexylphenol FORMUL 2TK C18 H21 Br1 O2 RESIDUE 2TL 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET 2TL 17 HETNAM 2TL D-allothreonine FORMUL 2TL C4 H9 N1 O3 RESIDUE 2TM 47 CONECT O5' 2 C5' PA CONECT C5' 4 O5' C4' H1 H2 CONECT C4' 4 C5' O4' C3' H3 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H4 CONECT O3' 2 C3' H5 CONECT C2' 4 C3' O2' C1' H6 CONECT O2' 2 C2' H7 CONECT C1' 4 O4' C2' N1 H8 CONECT C5 3 C6 C4 H9 CONECT C6 3 C5 N1 H10 CONECT N1 3 C1' C6 C2 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N4 CONECT O3G 2 PG H11 CONECT PG 4 O3G O1G O2G O3B CONECT O1G 1 PG CONECT O2G 2 PG H12 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B C1 CONECT O1B 2 PB H13 CONECT O2B 1 PB CONECT PA 4 O5' O1A O2A C1 CONECT O1A 1 PA CONECT O2A 2 PA H14 CONECT N4 3 C4 H15 H16 CONECT O2 1 C2 CONECT C1 4 PB PA H17 H18 CONECT H1 1 C5' CONECT H2 1 C5' CONECT H3 1 C4' CONECT H4 1 C3' CONECT H5 1 O3' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C1' CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 O3G CONECT H12 1 O2G CONECT H13 1 O1B CONECT H14 1 O2A CONECT H15 1 N4 CONECT H16 1 N4 CONECT H17 1 C1 CONECT H18 1 C1 END HET 2TM 47 HETSYN 2TM CMPcPP HETNAM 2TM 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl] HETNAM 2 2TM methyl}phosphoryl]cytidine FORMUL 2TM C10 H18 N3 O13 P3 RESIDUE 2TN 41 CONECT O1 1 C11 CONECT C11 3 O1 N2 C10 CONECT N2 3 C11 HN21 HN22 CONECT C10 4 C11 C7 H101 H102 CONECT C7 3 C10 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 H9 CONECT C4 3 C9 C5 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT O2 2 C4 C1 CONECT C1 4 O2 C2 H11 H12A CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C12 HN1 CONECT C12 4 N1 C14 C13 H12 CONECT C14 4 C12 H141 H142 H143 CONECT C13 4 C12 H131 H132 H133 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET 2TN 41 HETSYN 2TN ATENOLOL HETNAM 2TN 2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ETHANA HETNAM 2 2TN MIDE FORMUL 2TN C14 H22 N2 O3 RESIDUE 2TO 58 CONECT C17 3 C18 C16 H1 CONECT C18 3 C17 C19 H2 CONECT C19 3 C18 N6 N5 CONECT N6 3 C19 H3 H4 CONECT N5 2 C19 C20 CONECT C20 3 N5 C16 H5 CONECT C16 3 C17 C20 S1 CONECT S1 4 C16 O2 O3 N3 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N3 3 S1 C10 C9 CONECT C10 4 N3 C11 H6 H7 CONECT C11 4 C10 N2 H8 H9 CONECT C9 4 N3 C8 H10 H11 CONECT C8 4 C9 N2 H12 H13 CONECT N2 3 C11 C8 C6 CONECT C6 3 N2 N1 C5 CONECT N1 2 C6 C3 CONECT C3 3 N1 C1 H14 CONECT C1 3 C3 C4 C2 CONECT C4 4 C1 C21 C22 O1 CONECT C21 4 C4 F2 F3 F1 CONECT F2 1 C21 CONECT F3 1 C21 CONECT F1 1 C21 CONECT C22 4 C4 F5 F6 F4 CONECT F5 1 C22 CONECT F6 1 C22 CONECT F4 1 C22 CONECT O1 2 C4 H15 CONECT C2 3 C1 C5 H16 CONECT C5 3 C6 C2 C7 CONECT C7 3 C5 C15 C12 CONECT C15 3 C7 C14 H17 CONECT C14 3 C15 C13 H18 CONECT C13 3 C14 N4 H19 CONECT N4 2 C13 C12 CONECT C12 3 C7 N4 H20 CONECT H1 1 C17 CONECT H2 1 C18 CONECT H3 1 N6 CONECT H4 1 N6 CONECT H5 1 C20 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C3 CONECT H15 1 O1 CONECT H16 1 C2 CONECT H17 1 C15 CONECT H18 1 C14 CONECT H19 1 C13 CONECT H20 1 C12 END HET 2TO 58 HETNAM 2TO 2-(2-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}- HETNAM 2 2TO 3,3'-bipyridin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol FORMUL 2TO C22 H20 F6 N6 O3 S1 RESIDUE 2TP 46 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' O4' H4' CONECT C5' 3 C4' C6' C35 CONECT C6' 3 N1' C5' H6' CONECT C35 4 C5' N3 H351 H352 CONECT N3 3 C35 C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 N3 C5 C4A CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 2 P1 HO2 CONECT O13 1 P1 CONECT P2 4 O11 O21 O22 O23 CONECT O21 2 P2 HO1 CONECT O22 1 P2 CONECT O23 2 P2 HO3 CONECT O4' 2 N4' H4 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4' 1 N4' CONECT H6' 1 C6' CONECT H351 1 C35 CONECT H352 1 C35 CONECT H2 1 C2 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4 1 O4' CONECT HO1 1 O21 CONECT HO2 1 O12 CONECT HO3 1 O23 END HET 2TP 46 HETNAM 2TP 2-(3-{[4-(HYDROXYAMINO)-2-METHYLPYRIMIDIN-5-YL]METHYL}- HETNAM 2 2TP 4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL)ETHYL TRIHYDROGEN HETNAM 3 2TP DIPHOSPHATE FORMUL 2TP C12 H19 N4 O8 P2 S1 1+ RESIDUE 2TQ 20 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C CB N H2 CONECT CB 4 CA CG H3 H4 CONECT CG 4 CB CD H5 H6 CONECT CD 4 CG N CAF H7 CONECT N 3 CA CD CAH CONECT CAH 3 N OAB CAF CONECT OAB 1 CAH CONECT CAF 4 CD CAH H8 H9 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 CB CONECT H4 1 CB CONECT H5 1 CG CONECT H6 1 CG CONECT H7 1 CD CONECT H8 1 CAF CONECT H9 1 CAF END HET 2TQ 20 HETNAM 2TQ (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic a HETNAM 2 2TQ cid FORMUL 2TQ C7 H9 N1 O3 RESIDUE 2TS 75 CONECT C1 4 S19 C55 H1 H1A CONECT S19 4 C1 O27 O28 N29 CONECT C55 3 C1 C50 C54 CONECT C50 3 C55 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C55 C53 H54 CONECT O27 1 S19 CONECT O28 1 S19 CONECT N29 3 S19 C28 HN29 CONECT C28 4 N29 C42 C27 H28 CONECT C42 4 C28 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 N45 H44 H44A CONECT N45 3 C44 C34 HN45 CONECT C34 3 N45 N39 N38 CONECT N39 3 C34 HN39 HN3C CONECT N38 2 C34 HN38 CONECT C27 3 C28 O38 N25 CONECT O38 1 C27 CONECT N25 3 C27 C26 C24 CONECT C26 4 N25 C21 C22 H26 CONECT C21 3 C26 O39 N19 CONECT O39 1 C21 CONECT C22 4 C26 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 N25 C23 H24 H24A CONECT N19 3 C21 C10 HN19 CONECT C10 4 N19 C6 H10 H10A CONECT C6 3 C10 C5 C7 CONECT C5 3 C6 C32 C4 CONECT C32 4 C5 N33 H32 H32A CONECT N33 3 C32 HN33 HN3A CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL1 C7 CONECT CL1 1 C2 CONECT C7 3 C6 C2 H7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT HN29 1 N29 CONECT H28 1 C28 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT HN45 1 N45 CONECT HN39 1 N39 CONECT HN3C 1 N39 CONECT HN38 1 N38 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HN19 1 N19 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 END HET 2TS 75 HETSYN 2TS (S)-1-((R)-5-Guanidino-2-phenylmethanesulfonylamino-pen HETSYN 2 2TS tanoyl)-pyrrolidine-2-carboxylic acid 2aminomethyl-5-ch HETSYN 3 2TS loro-benzylamide HETNAM 2TS (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R HETNAM 2 2TS )-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentan HETNAM 3 2TS oyl]pyrrolidine-2-carboxamide FORMUL 2TS C26 H36 Cl1 N7 O4 S1 RESIDUE 2TT 36 CONECT C7 3 C2 C6 C8 CONECT C2 3 C7 CL1 C3 CONECT C4 3 C3 C5 H1 CONECT C6 3 C7 C5 H2 CONECT CL1 1 C2 CONECT C3 3 C2 C4 H3 CONECT C5 3 C4 C6 H4 CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H5 CONECT C11 3 N10 C12 C22 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 N14 H7 CONECT N14 2 C13 C15 CONECT C15 3 N14 N16 C22 CONECT N16 3 C15 C17 H8 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 C21 H9 CONECT C20 4 C19 C21 H10 H11 CONECT C21 4 C19 C20 H12 H13 CONECT C22 3 C11 C15 H14 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 N10 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 N16 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C22 END HET 2TT 36 HETNAM 2TT 2-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl} HETNAM 2 2TT benzamide FORMUL 2TT C16 H14 Cl1 N3 O2 RESIDUE 2TU 29 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET 2TU 29 HETSYN 2TU 2-thiouridine HETNAM 2TU 1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin- HETNAM 2 2TU 4(1H)-one FORMUL 2TU C9 H12 N2 O5 S1 RESIDUE 2TV 32 CONECT CAB 4 CAP H1 H2 H3 CONECT CAP 3 CAB OAD OAN CONECT OAD 1 CAP CONECT OAN 2 CAP CAI CONECT CAI 3 OAN CAR H4 CONECT CAR 3 CAI CAJ CAS CONECT CAJ 4 CAR SAO H7 H8 CONECT SAO 2 CAJ CAU CONECT CAS 3 CAR CAQ NAL CONECT CAQ 3 CAS OAF OAE CONECT OAF 1 CAQ CONECT OAE 2 CAQ H9 CONECT NAL 2 CAS CAU CONECT CAU 4 SAO NAL CAV H10 CONECT CAV 4 CAU NAK CAT H11 CONECT NAK 3 CAV CAH H12 CONECT CAH 3 NAK OAC H13 CONECT OAC 1 CAH CONECT CAT 3 CAV OAG H14 CONECT OAG 1 CAT CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 OAE CONECT H10 1 CAU CONECT H11 1 CAV CONECT H12 1 NAK CONECT H13 1 CAH CONECT H14 1 CAT CONECT H4 1 CAI END HET 2TV 32 HETSYN 2TV N-formyl 7-aminocephalosporanic acid, bound form HETNAM 2TV (2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylami HETNAM 2 2TV no)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxyli HETNAM 3 2TV c acid FORMUL 2TV C11 H12 N2 O6 S1 RESIDUE 2TW 68 CONECT C14 3 C13 C9 H1 CONECT C13 3 C14 CL2 C12 CONECT CL2 1 C13 CONECT C12 3 C13 C11 H2 CONECT C11 3 C12 C10 H3 CONECT C10 3 C11 C9 H4 CONECT C9 3 C14 C10 C8 CONECT C8 4 C9 O1 C7 H5 CONECT O1 2 C8 C23 CONECT C23 4 O1 C25 C24 H6 CONECT C25 4 C23 C26 H7 H8 CONECT C26 3 C25 O4 O3 CONECT O4 1 C26 CONECT O3 2 C26 H9 CONECT C24 3 C23 O2 N1 CONECT O2 1 C24 CONECT N1 3 C24 C15 C7 CONECT C15 4 N1 C16 C17 H10 CONECT C16 4 C15 C22 C27 H11 CONECT C22 4 C16 C27 H12 H13 CONECT C27 4 C16 C22 H14 H15 CONECT C17 4 C15 S1 H16 H17 CONECT S1 4 C17 O5 O6 C18 CONECT O5 1 S1 CONECT O6 1 S1 CONECT C18 4 S1 C20 C21 C19 CONECT C20 4 C18 H18 H19 H20 CONECT C21 4 C18 H21 H22 H23 CONECT C19 4 C18 H24 H25 H26 CONECT C7 4 C8 N1 C5 H27 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 C3 H28 CONECT C3 3 C4 C2 H29 CONECT C2 3 C3 CL1 C1 CONECT CL1 1 C2 CONECT C1 3 C2 C6 H30 CONECT C6 3 C5 C1 H31 CONECT H1 1 C14 CONECT H2 1 C12 CONECT H3 1 C11 CONECT H4 1 C10 CONECT H5 1 C8 CONECT H6 1 C23 CONECT H7 1 C25 CONECT H8 1 C25 CONECT H9 1 O3 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C7 CONECT H28 1 C4 CONECT H29 1 C3 CONECT H30 1 C1 CONECT H31 1 C6 END HET 2TW 68 HETNAM 2TW [(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropy HETNAM 2 2TW lethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorp HETNAM 3 2TW holin-2-yl]acetic acid FORMUL 2TW C27 H31 Cl2 N1 O6 S1 RESIDUE 2TY 41 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OX1 CE1 CONECT OX1 2 CD1 HX1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 NX1 CZ CONECT NX1 2 CE2 C1 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT C1' 3 C6' C2' C2 CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT C2 4 C1' C1 H21 H22 CONECT C1 3 NX1 C2 H1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HX1 1 OX1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HXT 1 OXT END HET 2TY 41 HETNAM 2TY 2-HYDROXY-5-{[(1E)-2-PHENYLETHYLIDENE]AMINO}-L-TYROSINE FORMUL 2TY C17 H18 N2 O4 RESIDUE 2TZ 67 CONECT C17 3 C16 C6 H1 CONECT C16 3 C17 CL2 C15 CONECT CL2 1 C16 CONECT C15 3 C16 C14 H2 CONECT C14 3 C15 C13 H3 CONECT C13 3 C14 C6 H4 CONECT C6 3 C17 C13 C19 CONECT C19 4 C6 O6 C26 H5 CONECT O6 2 C19 C4 CONECT C4 4 O6 C21 C5 H6 CONECT C21 4 C4 C23 H7 H8 CONECT C23 3 C21 O3 O2 CONECT O3 2 C23 H9 CONECT O2 1 C23 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C18 C26 CONECT C18 4 N1 C20 C1 H10 CONECT C20 4 C18 S1 H11 H12 CONECT C26 4 C19 N1 C7 H13 CONECT C7 3 C26 C8 C12 CONECT C8 3 C7 C9 H14 CONECT C9 3 C8 C10 H15 CONECT C10 3 C9 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C10 C12 H16 CONECT C12 3 C7 C11 H17 CONECT S1 4 C20 O4 O5 C3 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C3 4 S1 C22 C24 C25 CONECT C1 4 C18 C2 H18 H19 CONECT C2 4 C1 H20 H21 H22 CONECT C22 4 C3 H23 H24 H25 CONECT C24 4 C3 H26 H27 H28 CONECT C25 4 C3 H29 H30 H31 CONECT H1 1 C17 CONECT H2 1 C15 CONECT H3 1 C14 CONECT H4 1 C13 CONECT H5 1 C19 CONECT H6 1 C4 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 O3 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C26 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C24 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C25 END HET 2TZ 67 HETNAM 2TZ [(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6 HETNAM 2 2TZ -(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-y HETNAM 3 2TZ l]acetic acid FORMUL 2TZ C26 H31 Cl2 N1 O6 S1 RESIDUE 2U0 82 CONECT C10 3 C9 C4 H1 CONECT C9 3 C10 CL1 C8 CONECT CL1 1 C9 CONECT C8 3 C9 C7 H2 CONECT C7 3 C8 C6 H3 CONECT C6 3 C7 C4 H4 CONECT C4 3 C10 C6 C3 CONECT C3 4 C4 C5 C2 H5 CONECT C5 4 C3 C18 H6 H7 CONECT C2 4 C3 C1 N1 H8 CONECT C1 3 C2 C25 C21 CONECT C25 3 C1 C24 H9 CONECT C24 3 C25 F1 C23 CONECT F1 1 C24 CONECT C23 3 C24 CL2 C22 CONECT CL2 1 C23 CONECT C22 3 C23 C21 H10 CONECT C21 3 C1 C22 H11 CONECT N1 3 C2 C11 C17 CONECT C11 4 N1 C12 C13 H12 CONECT C12 4 C11 C27 C28 H13 CONECT C27 4 C12 C28 H14 H15 CONECT C28 4 C12 C27 H16 H17 CONECT C13 4 C11 S1 H18 H19 CONECT S1 4 C13 O2 O3 C14 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C14 4 S1 C16 C29 C15 CONECT C16 4 C14 H20 H21 H22 CONECT C29 4 C14 H23 H24 H25 CONECT C15 4 C14 H26 H27 H28 CONECT C17 3 N1 O1 C18 CONECT O1 1 C17 CONECT C18 4 C5 C17 C26 C19 CONECT C26 4 C18 H29 H30 H31 CONECT C19 4 C18 C20 H32 H33 CONECT C20 3 C19 S2 N2 CONECT S2 2 C20 C31 CONECT N2 2 C20 C30 CONECT C30 3 N2 C31 H34 CONECT C31 3 S2 C30 C32 CONECT C32 4 C31 C33 H35 H36 CONECT C33 3 C32 O5 O4 CONECT O5 1 C33 CONECT O4 2 C33 H37 CONECT H1 1 C10 CONECT H2 1 C8 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C2 CONECT H9 1 C25 CONECT H10 1 C22 CONECT H11 1 C21 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C26 CONECT H32 1 C19 CONECT H33 1 C19 CONECT H34 1 C30 CONECT H35 1 C32 CONECT H36 1 C32 CONECT H37 1 O4 END HET 2U0 82 HETNAM 2U0 (2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclop HETNAM 2 2U0 ropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophen HETNAM 3 2U0 yl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5- HETNAM 4 2U0 yl)acetic acid FORMUL 2U0 C33 H37 Cl2 F1 N2 O5 S2 RESIDUE 2U1 80 CONECT C11 3 C10 C6 H1 CONECT C10 3 C11 CL1 C9 CONECT CL1 1 C10 CONECT C9 3 C10 C8 H2 CONECT C8 3 C9 C7 H3 CONECT C7 3 C8 C6 H4 CONECT C6 3 C11 C7 C2 CONECT C2 4 C6 O1 C1 H5 CONECT O1 2 C2 C3 CONECT C3 4 O1 C22 C23 C4 CONECT C22 4 C3 C24 H6 H7 CONECT C24 3 C22 C25 N2 CONECT C25 3 C24 C26 H8 CONECT C26 3 C25 C27 H9 CONECT C27 3 C26 C29 C28 CONECT C29 3 C27 O4 O3 CONECT O4 1 C29 CONECT O3 2 C29 H10 CONECT C28 3 C27 N2 H11 CONECT N2 2 C24 C28 CONECT C23 4 C3 H12 H13 H14 CONECT C4 3 C3 O2 N1 CONECT O2 1 C4 CONECT N1 3 C4 C17 C1 CONECT C17 4 N1 C18 C19 H15 CONECT C18 4 C17 C20 C21 H16 CONECT C20 4 C18 C21 H17 H18 CONECT C21 4 C18 C20 H19 H20 CONECT C19 4 C17 S1 H21 H22 CONECT S1 4 C19 O5 O6 C30 CONECT O5 1 S1 CONECT O6 1 S1 CONECT C30 4 S1 C32 C33 C31 CONECT C32 4 C30 H23 H24 H25 CONECT C33 4 C30 H26 H27 H28 CONECT C31 4 C30 H29 H30 H31 CONECT C1 4 C2 N1 C5 H32 CONECT C5 3 C1 C12 C16 CONECT C12 3 C5 C13 H33 CONECT C13 3 C12 C14 H34 CONECT C14 3 C13 CL2 C15 CONECT CL2 1 C14 CONECT C15 3 C14 C16 H35 CONECT C16 3 C5 C15 H36 CONECT H1 1 C11 CONECT H2 1 C9 CONECT H3 1 C8 CONECT H4 1 C7 CONECT H5 1 C2 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C25 CONECT H9 1 C26 CONECT H10 1 O3 CONECT H11 1 C28 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C32 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C33 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C31 CONECT H30 1 C31 CONECT H31 1 C31 CONECT H32 1 C1 CONECT H33 1 C12 CONECT H34 1 C13 CONECT H35 1 C15 CONECT H36 1 C16 END HET 2U1 80 HETNAM 2U1 6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopr HETNAM 2 2U1 opylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-meth HETNAM 3 2U1 yl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic aci HETNAM 4 2U1 d FORMUL 2U1 C33 H36 Cl2 N2 O6 S1 RESIDUE 2U2 57 CONECT C3 3 C2 S4 H1 CONECT C2 3 C3 C6 N1 CONECT C5 3 N1 N9 S4 CONECT C12 3 C11 C13 H2 CONECT C15 3 C14 N16 H3 CONECT C14 3 C15 C13 O19 CONECT C11 3 C12 C10 N16 CONECT C13 3 C12 C14 O17 CONECT C23 3 C22 O27 H4 CONECT C6 3 C2 C20 N7 CONECT C29 3 C34 C30 N24 CONECT C20 3 C6 N21 O28 CONECT C34 3 C29 O36 O35 CONECT C32 3 C31 O33 O37 CONECT C10 4 C11 O8 H5 H6 CONECT C30 4 C29 C31 H7 H8 CONECT C31 4 C32 C30 H9 H10 CONECT C26 4 C22 O25 H11 H12 CONECT C22 4 C23 C26 N21 H13 CONECT N1 2 C2 C5 CONECT N7 2 C6 O8 CONECT N24 2 C29 O25 CONECT N16 3 C15 C11 O18 CONECT N9 3 C5 H14 H15 CONECT N21 3 C20 C22 H16 CONECT O36 1 C34 CONECT O33 1 C32 CONECT O17 1 C13 CONECT O27 1 C23 CONECT O28 1 C20 CONECT O35 2 C34 H17 CONECT O37 2 C32 H18 CONECT O19 2 C14 H19 CONECT O18 2 N16 H20 CONECT O8 2 C10 N7 CONECT O25 2 C26 N24 CONECT S4 2 C3 C5 CONECT H1 1 C3 CONECT H2 1 C12 CONECT H3 1 C15 CONECT H4 1 C23 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C30 CONECT H8 1 C30 CONECT H9 1 C31 CONECT H10 1 C31 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C22 CONECT H14 1 N9 CONECT H15 1 N9 CONECT H16 1 N21 CONECT H17 1 O35 CONECT H18 1 O37 CONECT H19 1 O19 CONECT H20 1 O18 END HET 2U2 57 HETNAM 2U2 (2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2- HETNAM 2 2U2 {[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy] HETNAM 3 2U2 imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic HETNAM 4 2U2 acid FORMUL 2U2 C19 H20 N6 O11 S1 RESIDUE 2U3 56 CONECT N 3 CA C10 H1 CONECT CA 4 N C C2 H2 CONECT C 4 CA O H3 H4 CONECT O 2 C H5 CONECT N1 3 C2 O15 H6 CONECT C2 4 CA N1 C13 C14 CONECT N3 2 C4 C7 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 S6 H7 CONECT S6 2 C5 C7 CONECT C7 3 N3 S6 N8 CONECT N8 3 C7 H8 H9 CONECT C9 3 C4 C10 N11 CONECT C10 3 N C9 O12 CONECT N11 2 C9 O20 CONECT O12 1 C10 CONECT C13 4 C2 H10 H11 H12 CONECT C14 4 C2 H13 H14 H15 CONECT O15 2 N1 S16 CONECT S16 4 O15 O17 O18 O19 CONECT O17 1 S16 CONECT O18 1 S16 CONECT O19 2 S16 H22 CONECT O20 2 N11 C21 CONECT C21 4 O20 C22 H16 H17 CONECT C22 3 C21 N23 C27 CONECT N23 3 C22 C24 O28 CONECT C24 3 N23 C25 H18 CONECT C25 3 C24 C26 O30 CONECT C26 3 C25 C27 O29 CONECT C27 3 C22 C26 H19 CONECT O28 2 N23 H20 CONECT O29 1 C26 CONECT O30 2 C25 H21 CONECT H1 1 N CONECT H2 1 CA CONECT H3 1 C CONECT H4 1 C CONECT H5 1 O CONECT H6 1 N1 CONECT H7 1 C5 CONECT H8 1 N8 CONECT H9 1 N8 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C24 CONECT H19 1 C27 CONECT H20 1 O28 CONECT H21 1 O30 CONECT H22 1 O19 END HET 2U3 56 HETNAM 2U3 (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4- HETNAM 2 2U3 oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hy HETNAM 3 2U3 droxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide FORMUL 2U3 C16 H22 N6 O10 S2 RESIDUE 2U4 70 CONECT C41 3 C40 C44 H1 CONECT C42 3 C39 C43 H2 CONECT C7 3 C8 S6 H3 CONECT C40 3 C41 C39 C35 CONECT C39 3 C42 C40 C36 CONECT C44 3 C41 C43 O45 CONECT C43 3 C42 C44 O46 CONECT C8 3 C7 C12 N9 CONECT C10 3 N9 N11 S6 CONECT C35 3 C40 N34 O37 CONECT C36 3 C39 N34 O38 CONECT C25 3 C24 O29 H4 CONECT C12 3 C8 C13 N14 CONECT C1 3 C30 C2 N26 CONECT C13 3 C12 N23 O22 CONECT C30 3 C1 O31 O32 CONECT C4 3 C3 O33 O5 CONECT C17 3 C16 O20 O21 CONECT C18 4 C16 H5 H6 H7 CONECT C19 4 C16 H8 H9 H10 CONECT C2 4 C1 C3 H11 H12 CONECT C28 4 C24 O27 H13 H14 CONECT C24 4 C25 C28 N23 H15 CONECT C3 4 C4 C2 N34 H16 CONECT C16 4 C17 C18 C19 O15 CONECT N9 2 C8 C10 CONECT N14 2 C12 O15 CONECT N26 2 C1 O27 CONECT N34 3 C35 C36 C3 CONECT N11 3 C10 H17 H18 CONECT N23 3 C13 C24 H19 CONECT O31 2 C30 H20 CONECT O33 2 C4 H21 CONECT O20 2 C17 H22 CONECT O37 1 C35 CONECT O38 1 C36 CONECT O29 1 C25 CONECT O22 1 C13 CONECT O32 1 C30 CONECT O5 1 C4 CONECT O21 1 C17 CONECT O45 2 C44 H23 CONECT O46 2 C43 H24 CONECT O27 2 C28 N26 CONECT O15 2 C16 N14 CONECT S6 2 C7 C10 CONECT H1 1 C41 CONECT H2 1 C42 CONECT H3 1 C7 CONECT H4 1 C25 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 C24 CONECT H16 1 C3 CONECT H17 1 N11 CONECT H18 1 N11 CONECT H19 1 N23 CONECT H20 1 O31 CONECT H21 1 O33 CONECT H22 1 O20 CONECT H23 1 O45 CONECT H24 1 O46 END HET 2U4 70 HETNAM 2U4 (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-di HETNAM 2 2U4 hydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formy HETNAM 3 2U4 l-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11 HETNAM 4 2U4 -diene-2,12,14-tricarboxylic acid FORMUL 2U4 C25 H24 N6 O14 S1 RESIDUE 2U5 82 CONECT C12 3 C11 C7 H1 CONECT C11 3 C12 CL1 C10 CONECT CL1 1 C11 CONECT C10 3 C11 C9 H2 CONECT C9 3 C10 C8 H3 CONECT C8 3 C9 C7 H4 CONECT C7 3 C12 C8 C2 CONECT C2 4 C7 C3 C1 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C16 C34 C5 CONECT C16 4 C4 C26 H8 H9 CONECT C26 3 C16 C27 N2 CONECT C27 3 C26 C28 H10 CONECT C28 3 C27 C29 H11 CONECT C29 3 C28 C31 C30 CONECT C31 3 C29 O3 O2 CONECT O3 2 C31 H12 CONECT O2 1 C31 CONECT C30 3 C29 N2 H13 CONECT N2 2 C26 C30 CONECT C34 4 C4 H14 H15 H16 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C13 C1 CONECT C13 4 N1 C14 C15 H17 CONECT C14 4 C13 C32 C33 H18 CONECT C32 4 C14 C33 H19 H20 CONECT C33 4 C14 C32 H21 H22 CONECT C15 4 C13 S1 H23 H24 CONECT S1 4 C15 O4 O5 C22 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C22 4 S1 C24 C25 C23 CONECT C24 4 C22 H25 H26 H27 CONECT C25 4 C22 H28 H29 H30 CONECT C23 4 C22 H31 H32 H33 CONECT C1 4 C2 N1 C6 H34 CONECT C6 3 C1 C17 C21 CONECT C17 3 C6 C18 H35 CONECT C18 3 C17 C19 H36 CONECT C19 3 C18 CL2 C20 CONECT CL2 1 C19 CONECT C20 3 C19 C21 H37 CONECT C21 3 C6 C20 H38 CONECT H1 1 C12 CONECT H2 1 C10 CONECT H3 1 C9 CONECT H4 1 C8 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C27 CONECT H11 1 C28 CONECT H12 1 O3 CONECT H13 1 C30 CONECT H14 1 C34 CONECT H15 1 C34 CONECT H16 1 C34 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C32 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C33 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C23 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H34 1 C1 CONECT H35 1 C17 CONECT H36 1 C18 CONECT H37 1 C20 CONECT H38 1 C21 END HET 2U5 82 HETNAM 2U5 6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopr HETNAM 2 2U5 opylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-meth HETNAM 3 2U5 yl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic aci HETNAM 4 2U5 d FORMUL 2U5 C34 H38 Cl2 N2 O5 S1 RESIDUE 2U6 80 CONECT C11 3 C10 C6 H1 CONECT C10 3 C11 CL1 C9 CONECT CL1 1 C10 CONECT C9 3 C10 C8 H2 CONECT C8 3 C9 C7 H3 CONECT C7 3 C8 C6 H4 CONECT C6 3 C11 C7 C2 CONECT C2 4 C6 O1 C1 H5 CONECT O1 2 C2 C3 CONECT C3 4 O1 C22 C23 C4 CONECT C22 4 C3 C24 H6 H7 CONECT C24 3 C22 C25 N2 CONECT C25 3 C24 C26 H8 CONECT C26 3 C25 C27 H9 CONECT C27 3 C26 C29 C28 CONECT C29 3 C27 O4 O3 CONECT O4 2 C29 H10 CONECT O3 1 C29 CONECT C28 3 C27 N2 H11 CONECT N2 2 C24 C28 CONECT C23 4 C3 H12 H13 H14 CONECT C4 3 C3 O2 N1 CONECT O2 1 C4 CONECT N1 3 C4 C17 C1 CONECT C17 4 N1 C18 C19 H15 CONECT C18 4 C17 C20 C21 H16 CONECT C20 4 C18 C21 H17 H18 CONECT C21 4 C18 C20 H19 H20 CONECT C19 4 C17 S1 H21 H22 CONECT S1 4 C19 O5 O6 C30 CONECT O5 1 S1 CONECT O6 1 S1 CONECT C30 4 S1 C32 C33 C31 CONECT C32 4 C30 H23 H24 H25 CONECT C33 4 C30 H26 H27 H28 CONECT C31 4 C30 H29 H30 H31 CONECT C1 4 C2 N1 C5 H32 CONECT C5 3 C1 C12 C16 CONECT C12 3 C5 C13 H33 CONECT C13 3 C12 C14 H34 CONECT C14 3 C13 CL2 C15 CONECT CL2 1 C14 CONECT C15 3 C14 C16 H35 CONECT C16 3 C5 C15 H36 CONECT H1 1 C11 CONECT H2 1 C9 CONECT H3 1 C8 CONECT H4 1 C7 CONECT H5 1 C2 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C25 CONECT H9 1 C26 CONECT H10 1 O4 CONECT H11 1 C28 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C32 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C33 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C31 CONECT H30 1 C31 CONECT H31 1 C31 CONECT H32 1 C1 CONECT H33 1 C12 CONECT H34 1 C13 CONECT H35 1 C15 CONECT H36 1 C16 END HET 2U6 80 HETNAM 2U6 6-{[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopr HETNAM 2 2U6 opylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-meth HETNAM 3 2U6 yl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic aci HETNAM 4 2U6 d FORMUL 2U6 C33 H36 Cl2 N2 O6 S1 RESIDUE 2U7 67 CONECT C16 3 C15 C6 H1 CONECT C15 3 C16 CL2 C14 CONECT CL2 1 C15 CONECT C14 3 C15 C13 H2 CONECT C13 3 C14 C12 H3 CONECT C12 3 C13 C6 H4 CONECT C6 3 C16 C12 C2 CONECT C2 4 C6 O1 C1 H5 CONECT O1 2 C2 C3 CONECT C3 4 O1 C22 C4 H6 CONECT C22 4 C3 C23 H7 H8 CONECT C23 3 C22 O4 O3 CONECT O4 2 C23 H9 CONECT O3 1 C23 CONECT C4 3 C3 O2 N1 CONECT O2 1 C4 CONECT N1 3 C4 C17 C1 CONECT C17 4 N1 C19 C18 H10 CONECT C19 4 C17 C21 H11 H12 CONECT C21 4 C19 H13 H14 H15 CONECT C18 4 C17 S1 H16 H17 CONECT S1 4 C18 O5 O6 C20 CONECT O5 1 S1 CONECT O6 1 S1 CONECT C20 4 S1 C25 C26 C24 CONECT C25 4 C20 H18 H19 H20 CONECT C26 4 C20 H21 H22 H23 CONECT C24 4 C20 H24 H25 H26 CONECT C1 4 C2 N1 C5 H27 CONECT C5 3 C1 C7 C11 CONECT C7 3 C5 C8 H28 CONECT C8 3 C7 C9 H29 CONECT C9 3 C8 CL1 C10 CONECT CL1 1 C9 CONECT C10 3 C9 C11 H30 CONECT C11 3 C5 C10 H31 CONECT H1 1 C16 CONECT H2 1 C14 CONECT H3 1 C13 CONECT H4 1 C12 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 O4 CONECT H10 1 C17 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C24 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C1 CONECT H28 1 C7 CONECT H29 1 C8 CONECT H30 1 C10 CONECT H31 1 C11 END HET 2U7 67 HETNAM 2U7 [(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6 HETNAM 2 2U7 -(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-y HETNAM 3 2U7 l]acetic acid FORMUL 2U7 C26 H31 Cl2 N1 O6 S1 RESIDUE 2U8 46 CONECT C1 3 C2 C3 C4 CONECT N1 3 C14 C17 C18 CONECT O1 2 C10 H1 CONECT C2 3 C1 C5 H2 CONECT O2 1 C18 CONECT C3 3 C1 C7 H3 CONECT O3 2 C18 C19 CONECT C4 2 C1 C9 CONECT C5 3 C2 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C7 3 C3 C6 C8 CONECT C8 4 C7 H6 H7 H8 CONECT C9 2 C4 C10 CONECT C10 4 O1 C9 C11 C15 CONECT C11 4 C10 C12 H9 H10 CONECT C12 4 C11 C13 H11 H12 CONECT C13 4 C12 C14 H13 H14 CONECT C14 4 N1 C13 C15 H15 CONECT C15 4 C10 C14 C16 H16 CONECT C16 4 C15 C17 H17 H18 CONECT C17 4 N1 C16 H19 H20 CONECT C18 3 N1 O2 O3 CONECT C19 4 O3 H21 H22 H23 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C19 END HET 2U8 46 HETSYN 2U8 methyl (3aR,4S,7aR)-4-hydroxy-4-[(3-methylphenyl)ethyny HETSYN 2 2U8 l]octahydro-1H-indole-1-carboxylate HETNAM 2U8 Mavoglurant FORMUL 2U8 C19 H23 N1 O3 RESIDUE 2U9 42 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C7 4 C8 O H3 H4 CONECT C8 3 C7 N S CONECT C9 3 C10 C11 N CONECT C10 3 C9 S H5 CONECT C11 3 C9 N1 O1 CONECT C12 4 C13 C15 N1 H6 CONECT C13 4 C12 C14 H7 H8 CONECT C14 4 C13 S1 H9 H10 CONECT C15 4 C12 S1 H11 H12 CONECT O3 1 S1 CONECT S1 4 C14 C15 O3 O2 CONECT O2 1 S1 CONECT N1 3 C11 C12 H13 CONECT O1 1 C11 CONECT N 2 C8 C9 CONECT S 2 C8 C10 CONECT O 2 C7 C4 CONECT C4 3 C3 O C5 CONECT C5 3 C4 C6 H14 CONECT C6 3 C1 C5 H15 CONECT C 4 C1 H16 H17 H18 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 N1 CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 C CONECT H17 1 C CONECT H18 1 C END HET 2U9 42 HETNAM 2U9 N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methy HETNAM 2 2U9 lphenoxy)methyl]-1,3-thiazole-4-carboxamide FORMUL 2U9 C16 H18 N2 O4 S2 RESIDUE 2UA 36 CONECT C1 4 C2 C3 C4 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C1 C2 H4 H5 CONECT C4 3 C1 C5 O2 CONECT C5 4 C4 C6 H6 H18 CONECT C6 4 C5 C7 H7 H19 CONECT C7 4 C6 C8 N H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C8 C10 C12 H11 CONECT C10 4 C9 C11 H12 H13 CONECT C11 4 C10 N1 H14 H15 CONECT N1 3 C11 C12 H16 CONECT C12 3 C9 N1 O1 CONECT O1 1 C12 CONECT O2 1 C4 CONECT N 3 C7 H17 H20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 N1 CONECT H17 1 N CONECT H18 1 C5 CONECT H19 1 C6 CONECT H20 1 N END HET 2UA 36 HETNAM 2UA (3S)-3-[(2R)-2-amino-5-cyclopropyl-5-oxopentyl]pyrrolid HETNAM 2 2UA in-2-one FORMUL 2UA C12 H20 N2 O2 RESIDUE 2UB 20 CONECT OAL 1 CAJ CONECT CAJ 3 OAL OAM CAI CONECT OAM 2 CAJ H1 CONECT CAI 3 CAJ SAK CAG CONECT SAK 2 CAI H8 CONECT CAG 3 CAI CAE H2 CONECT CAE 3 CAG CAD CAF CONECT CAD 3 CAE CAC H4 CONECT CAC 3 CAD CAB H5 CONECT CAB 3 CAC CL CAA CONECT CL 1 CAB CONECT CAA 3 CAB CAF H6 CONECT CAF 3 CAE CAA H7 CONECT H1 1 OAM CONECT H2 1 CAG CONECT H4 1 CAD CONECT H5 1 CAC CONECT H6 1 CAA CONECT H7 1 CAF CONECT H8 1 SAK END HET 2UB 20 HETNAM 2UB (Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid FORMUL 2UB C9 H7 Cl1 O2 S1 RESIDUE 2UC 27 CONECT C8 3 C5 C7 C9 CONECT C5 3 C8 C3 H1 CONECT C6 3 C4 C7 H2 CONECT N1 3 C9 C10 H3 CONECT C2 3 C1 O1 H4 CONECT N2 2 C10 H5 CONECT N3 3 C10 H6 H7 CONECT C4 3 C6 C3 H8 CONECT C1 4 C2 C3 H9 H10 CONECT O1 1 C2 CONECT C3 3 C5 C4 C1 CONECT C7 3 C8 C6 H11 CONECT C9 4 C8 N1 H12 H13 CONECT C10 3 N1 N2 N3 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 N1 CONECT H4 1 C2 CONECT H5 1 N2 CONECT H6 1 N3 CONECT H7 1 N3 CONECT H8 1 C4 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C7 CONECT H12 1 C9 CONECT H13 1 C9 END HET 2UC 27 HETNAM 2UC 1-[3-(2-oxoethyl)benzyl]guanidine FORMUL 2UC C10 H13 N3 O1 RESIDUE 2UD 24 CONECT OAN 1 CAM CONECT CAM 3 OAN OAO CAK CONECT OAO 2 CAM H1 CONECT CAK 3 CAM SAL CAJ CONECT SAL 1 CAK CONECT CAJ 4 CAK CAI H2 H3 CONECT CAI 3 CAJ CAE CAH CONECT CAE 3 CAI CAF CAD CONECT CAF 3 CAE CAA H4 CONECT CAA 3 CAF BR CAB CONECT BR 1 CAA CONECT CAB 3 CAA CAC H5 CONECT CAC 3 CAB CAD H6 CONECT CAD 3 CAE CAC NAG CONECT NAG 3 CAD CAH H7 CONECT CAH 3 CAI NAG H8 CONECT H1 1 OAO CONECT H2 1 CAJ CONECT H3 1 CAJ CONECT H4 1 CAF CONECT H5 1 CAB CONECT H6 1 CAC CONECT H7 1 NAG CONECT H8 1 CAH END HET 2UD 24 HETNAM 2UD 3-(5-bromo-1H-indol-3-yl)-2-thioxopropanoic acid FORMUL 2UD C11 H8 Br1 N1 O2 S1 RESIDUE 2UF 25 CONECT O6A 1 C6 CONECT C6 3 O6A O6B C5 CONECT O6B 2 C6 H1 CONECT C5 4 C6 O5 C4 H2 CONECT O5 2 C5 H3 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 H5 CONECT C3 4 C4 O3 C2 H6 CONECT O3 2 C3 H7 CONECT C2 4 C3 O2 C1 H8 CONECT O2 2 C2 H9 CONECT C1 4 C2 O1 H10 H11 CONECT O1 2 C1 H12 CONECT H1 1 O6B CONECT H2 1 C5 CONECT H3 1 O5 CONECT H4 1 C4 CONECT H5 1 O4 CONECT H6 1 C3 CONECT H7 1 O3 CONECT H8 1 C2 CONECT H9 1 O2 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 O1 END HET 2UF 25 HETNAM 2UF L-gulonate FORMUL 2UF C6 H12 O7 RESIDUE 2UG 41 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 N5 C4 CONECT C11 3 C7 C10 H2 CONECT C12 3 C2 C13 N6 CONECT C13 4 C12 C14 H3 H4 CONECT C14 4 C13 C15 C16 H5 CONECT C15 4 C14 C16 H6 H7 CONECT C16 4 C14 C15 H8 H9 CONECT N 3 C H10 H11 CONECT C 3 N N6 N1 CONECT N6 2 C12 C CONECT N1 2 C1 C CONECT N5 2 C3 C6 CONECT C6 3 N5 N2 N3 CONECT N2 2 C6 C5 CONECT C5 3 N2 C4 H12 CONECT C4 3 C3 C5 H13 CONECT N3 3 C6 C7 H14 CONECT C7 3 C11 N3 C8 CONECT C10 3 C11 N4 H15 CONECT N4 2 C10 C9 CONECT C9 3 N4 C8 H16 CONECT C8 3 C7 C9 H17 CONECT H1 1 C1 CONECT H2 1 C11 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 N CONECT H11 1 N CONECT H12 1 C5 CONECT H13 1 C4 CONECT H14 1 N3 CONECT H15 1 C10 CONECT H16 1 C9 CONECT H17 1 C8 END HET 2UG 41 HETNAM 2UG 4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrim HETNAM 2 2UG idine-2,2'-diamine FORMUL 2UG C17 H17 N7 RESIDUE 2UH 62 CONECT O3B 2 PB H1 CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA H3 CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H4 H5 CONECT C4' 4 C5' O4' C3' H6 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H7 CONECT O3' 2 C3' H8 CONECT C2' 4 C3' O2' C1' H9 CONECT O2' 2 C2' H10 CONECT C1' 4 O4' C2' N9 H11 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C8 3 N9 N7 H12 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H13 CONECT C2 3 N3 N1 N4 CONECT N4 3 C2 CAO H14 CONECT CAO 4 N4 CAM H15 H16 CONECT CAM 4 CAO CAN H17 H18 CONECT CAN 4 CAM NAS H19 H20 CONECT NAS 3 CAN CAY H21 CONECT CAY 3 NAS OAB CAL CONECT OAB 1 CAY CONECT CAL 4 CAY CAA H22 H23 CONECT CAA 4 CAL H24 H25 H26 CONECT H1 1 O3B CONECT H2 1 O2B CONECT H3 1 O1A CONECT H4 1 C5' CONECT H5 1 C5' CONECT H6 1 C4' CONECT H7 1 C3' CONECT H8 1 O3' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H11 1 C1' CONECT H12 1 C8 CONECT H13 1 N1 CONECT H14 1 N4 CONECT H15 1 CAO CONECT H16 1 CAO CONECT H17 1 CAM CONECT H18 1 CAM CONECT H19 1 CAN CONECT H20 1 CAN CONECT H21 1 NAS CONECT H22 1 CAL CONECT H23 1 CAL CONECT H24 1 CAA CONECT H25 1 CAA CONECT H26 1 CAA END HET 2UH 62 HETNAM 2UH N-[3-(propanoylamino)propyl]guanosine 5'-(trihydrogen d HETNAM 2 2UH iphosphate) FORMUL 2UH C16 H26 N6 O12 P2 RESIDUE 2UJ 67 CONECT OAB 1 CBB CONECT CBB 3 OAB CAN NAU CONECT CAN 4 CBB CAA H1 H2 CONECT CAA 4 CAN H3 H4 H5 CONECT NAU 3 CBB CAP H6 CONECT CAP 4 NAU CAO H7 H8 CONECT CAO 4 CAP CAQ H9 H10 CONECT CAQ 4 CAO N2 H11 H12 CONECT N2 3 CAQ C2 H13 CONECT C2 3 N2 N3 N1 CONECT N3 3 C2 C4 H14 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C6 C4 N7 CONECT C4 3 N3 C5 N9 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H15 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H16 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H17 CONECT O2' 2 C2' H18 CONECT C3' 4 C2' O3' C4' H19 CONECT O3' 2 C3' H20 CONECT C4' 4 O4' C3' C5' H21 CONECT C5' 4 C4' O5' H22 H23 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H24 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H25 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG H26 CONECT O3G 2 PG H27 CONECT H1 1 CAN CONECT H2 1 CAN CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 NAU CONECT H7 1 CAP CONECT H8 1 CAP CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAQ CONECT H12 1 CAQ CONECT H13 1 N2 CONECT H14 1 N3 CONECT H15 1 C8 CONECT H16 1 C1' CONECT H17 1 C2' CONECT H18 1 O2' CONECT H19 1 C3' CONECT H20 1 O3' CONECT H21 1 C4' CONECT H22 1 C5' CONECT H23 1 C5' CONECT H24 1 O1A CONECT H25 1 O2B CONECT H26 1 O2G CONECT H27 1 O3G END HET 2UJ 67 HETNAM 2UJ N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen HETNAM 2 2UJ triphosphate) FORMUL 2UJ C16 H27 N6 O15 P3 RESIDUE 2UK 68 CONECT OAB 1 CBB CONECT CBB 3 OAB CAN NAU CONECT CAN 4 CBB CAA H1 H2 CONECT CAA 4 CAN H3 H4 H5 CONECT NAU 3 CBB CAP H6 CONECT CAP 4 NAU CAO H7 H8 CONECT CAO 4 CAP CAQ H9 H10 CONECT CAQ 4 CAO N2 H11 H12 CONECT N2 3 CAQ C2 H13 CONECT C2 3 N2 N3 N1 CONECT N3 3 C2 C4 H14 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C6 C4 N7 CONECT C4 3 N3 C5 N9 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H15 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H16 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H17 CONECT O2' 2 C2' H18 CONECT C3' 4 C2' O3' C4' H19 CONECT O3' 2 C3' H20 CONECT C4' 4 O4' C3' C5' H21 CONECT C5' 4 C4' O5' H22 H23 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H24 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B N3B CONECT O1B 2 PB H25 CONECT O2B 1 PB CONECT N3B 3 PB PG H26 CONECT PG 4 N3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG H27 CONECT O3G 2 PG H28 CONECT H1 1 CAN CONECT H2 1 CAN CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 NAU CONECT H7 1 CAP CONECT H8 1 CAP CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAQ CONECT H12 1 CAQ CONECT H13 1 N2 CONECT H14 1 N3 CONECT H15 1 C8 CONECT H16 1 C1' CONECT H17 1 C2' CONECT H18 1 O2' CONECT H19 1 C3' CONECT H20 1 O3' CONECT H21 1 C4' CONECT H22 1 C5' CONECT H23 1 C5' CONECT H24 1 O1A CONECT H25 1 O1B CONECT H26 1 N3B CONECT H27 1 O2G CONECT H28 1 O3G END HET 2UK 68 HETNAM 2UK 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphory HETNAM 2 2UK l]oxy}phosphoryl]-N-[3-(propanoylamino)propyl]guanosine FORMUL 2UK C16 H28 N7 O14 P3 RESIDUE 2UN 49 CONECT O7 1 S1 CONECT S1 4 O7 O5 O6 N1 CONECT O5 1 S1 CONECT O6 2 S1 HO6 CONECT N1 3 S1 C5 HN1 CONECT C5 3 N1 C4 C2 CONECT C4 3 C5 C1 H4 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C3 H6 CONECT C3 3 C6 C1 C19 CONECT C1 3 C4 C3 H1 CONECT C19 4 C3 C7 H191 H192 CONECT C7 4 C19 C8 C9 C10 CONECT C8 3 C7 O2 O1 CONECT O2 1 C8 CONECT O1 2 C8 C17 CONECT C17 4 O1 H171 H172 H173 CONECT C9 3 C7 O4 O3 CONECT O4 2 C9 C18 CONECT C18 4 O4 H181 H182 H183 CONECT O3 1 C9 CONECT C10 4 C7 C11 H101 H102 CONECT C11 3 C10 C13 C14 CONECT C13 3 C11 C16 H13 CONECT C16 3 C13 C12 H16 CONECT C12 3 C16 C15 H12 CONECT C15 3 C12 C14 H15 CONECT C14 3 C11 C15 H14 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H14 1 C14 END HET 2UN 49 HETNAM 2UN {4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL] HETNAM 2 2UN PHENYL}SULFAMIC ACID FORMUL 2UN C19 H21 N1 O7 S1 RESIDUE 2UO 64 CONECT C1 4 C2 C9 O4 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 3 C3 C24 H6 CONECT C24 3 C4 C5 C9 CONECT C5 3 C24 C6 H7 CONECT C6 3 C5 C7 H8 CONECT C7 4 C6 C20 C8 H9 CONECT C20 4 C7 H10 H11 H12 CONECT C8 4 C7 C9 C10 H13 CONECT C9 4 C1 C24 C8 H14 CONECT C10 4 C8 C11 H15 H16 CONECT C11 4 C10 C12 H17 H18 CONECT C12 4 C11 C13 O1 H19 CONECT C13 4 C12 C14 H20 H21 CONECT C14 4 C13 O3 C15 H22 CONECT O3 2 C14 H23 CONECT C15 4 C14 C22 H24 H25 CONECT C22 4 C15 O2 O1 H26 CONECT O2 2 C22 H27 CONECT O1 2 C12 C22 CONECT O4 2 C1 C23 CONECT C23 3 O4 O5 C16 CONECT O5 1 C23 CONECT C16 4 C23 C19 C17 H28 CONECT C19 4 C16 H29 H30 H31 CONECT C17 4 C16 C18 H32 H33 CONECT C18 4 C17 H34 H35 H36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C14 CONECT H23 1 O3 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C22 CONECT H27 1 O2 CONECT H28 1 C16 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H31 1 C19 CONECT H32 1 C17 CONECT H33 1 C17 CONECT H34 1 C18 CONECT H35 1 C18 CONECT H36 1 C18 END HET 2UO 64 HETSYN 2UO (1S,7S,8S,8aR)-8-{2-[(2R,4R,6R)-4,6-dihydroxytetrahydro HETSYN 2 2UO -2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydrona HETSYN 3 2UO phthalen-1-yl (2S)-2-methylbutanoate HETNAM 2UO Mevastatin, Compactin FORMUL 2UO C23 H36 O5 RESIDUE 2UP 23 CONECT CAI 3 CAM CAK H1 CONECT CAM 3 CAI CAG CAL CONECT CAG 3 CAM CAD H2 CONECT CAD 3 CAG CAC H3 CONECT CAC 3 CAD CAF H4 CONECT CAF 3 CAC CAL H5 CONECT CAL 3 CAM CAF CAH CONECT CAH 3 CAL CAE H6 CONECT CAE 3 CAH CAK H7 CONECT CAK 3 CAI CAE CAJ CONECT CAJ 3 CAK NAB NAA CONECT NAB 2 CAJ H8 CONECT NAA 3 CAJ H9 H10 CONECT H1 1 CAI CONECT H2 1 CAG CONECT H3 1 CAD CONECT H4 1 CAC CONECT H5 1 CAF CONECT H6 1 CAH CONECT H7 1 CAE CONECT H8 1 NAB CONECT H9 1 NAA CONECT H10 1 NAA END HET 2UP 23 HETNAM 2UP naphthalene-2-carboximidamide FORMUL 2UP C11 H10 N2 RESIDUE 2UQ 30 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 N3 H1 CONECT C11 3 C14 C18 C10 CONECT C12 3 C4 N13 H2 CONECT C14 3 C11 C15 H3 CONECT C15 3 C14 C16 H4 CONECT C16 3 C15 C17 H5 CONECT C17 3 C16 C18 H6 CONECT C18 3 C11 C17 H7 CONECT N3 2 C2 C4 CONECT C4 3 C12 N3 N5 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H8 CONECT C7 3 C1 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 H9 CONECT C10 4 C11 N9 H10 H11 CONECT N13 2 C12 H12 CONECT H1 1 C2 CONECT H2 1 C12 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C6 CONECT H9 1 N9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 N13 END HET 2UQ 30 HETNAM 2UQ N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide FORMUL 2UQ C13 H12 N4 O1 RESIDUE 2UR 24 CONECT O 1 C8 CONECT C8 3 O N C7 CONECT N 3 C8 H1 H2 CONECT C7 3 C8 C6 C9 CONECT C6 3 C7 C5 H3 CONECT C5 3 C6 F C4 CONECT F 1 C5 CONECT C4 3 C5 C3 H4 CONECT C9 3 C7 C3 O1 CONECT C3 3 C4 C9 C2 CONECT C2 4 C3 C1 H5 H6 CONECT O1 2 C9 C1 CONECT C1 4 C2 O1 C H7 CONECT C 4 C1 H8 H9 H10 CONECT H1 1 N CONECT H2 1 N CONECT H3 1 C6 CONECT H4 1 C4 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C1 CONECT H8 1 C CONECT H9 1 C CONECT H10 1 C END HET 2UR 24 HETNAM 2UR (2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carbo HETNAM 2 2UR xamide FORMUL 2UR C10 H10 F1 N1 O2 RESIDUE 2US 33 CONECT O4 1 C11 CONECT C11 3 O4 C12 C3 CONECT C12 3 C11 C2 C13 CONECT C2 3 C12 C1 O1 CONECT C13 3 C12 C14 H1 CONECT C14 3 C13 C15 H2 CONECT C15 3 C14 C1 H3 CONECT C1 3 C2 C15 C CONECT C 3 C1 O N CONECT O 1 C CONECT N 3 C H4 H5 CONECT C3 3 C11 O1 C4 CONECT O1 2 C2 C3 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 O3 C9 CONECT O3 2 C10 H7 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 O2 C7 CONECT O2 2 C8 H9 CONECT C7 3 C8 C6 H10 CONECT C6 3 C5 C7 H11 CONECT H1 1 C13 CONECT H2 1 C14 CONECT H3 1 C15 CONECT H4 1 N CONECT H5 1 N CONECT H6 1 C4 CONECT H7 1 O3 CONECT H8 1 C9 CONECT H9 1 O2 CONECT H10 1 C7 CONECT H11 1 C6 END HET 2US 33 HETNAM 2US (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-b HETNAM 2 2US enzofuran-7-carboxamide FORMUL 2US C16 H11 N1 O5 RESIDUE 2UT 51 CONECT O4 1 C17 CONECT C17 3 O4 C18 C3 CONECT C18 3 C17 C2 C19 CONECT C2 3 C18 C1 O1 CONECT C19 3 C18 C20 H1 CONECT C20 3 C19 C21 H2 CONECT C21 3 C20 C1 H3 CONECT C1 3 C2 C21 C CONECT C 3 C1 O N CONECT O 1 C CONECT N 3 C H4 H5 CONECT C3 3 C17 O1 C4 CONECT O1 2 C2 C3 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C16 C6 CONECT C16 3 C5 C15 H7 CONECT C15 3 C16 C8 H8 CONECT C8 3 C15 C7 O2 CONECT C7 3 C8 C6 H9 CONECT C6 3 C5 C7 H10 CONECT O2 2 C8 C9 CONECT C9 4 O2 C10 H11 H12 CONECT C10 4 C9 N1 H13 H14 CONECT N1 3 C10 C14 C11 CONECT C14 4 N1 C13 H16 H17 CONECT C13 4 C14 O3 H18 H19 CONECT O3 2 C13 C12 CONECT C12 4 O3 C11 H20 H21 CONECT C11 4 N1 C12 H22 H23 CONECT H1 1 C19 CONECT H2 1 C20 CONECT H3 1 C21 CONECT H4 1 N CONECT H5 1 N CONECT H6 1 C4 CONECT H7 1 C16 CONECT H8 1 C15 CONECT H9 1 C7 CONECT H10 1 C6 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C11 CONECT H23 1 C11 END HET 2UT 51 HETNAM 2UT (2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo- HETNAM 2 2UT 2,3-dihydro-1-benzofuran-7-carboxamide FORMUL 2UT C22 H22 N2 O5 RESIDUE 2UU 60 CONECT C1 3 C4 C5 H1 CONECT C2 3 C3 C6 H2 CONECT C3 3 C2 C7 H3 CONECT C4 3 C1 C12 H4 CONECT C5 3 C1 C13 H5 CONECT C6 3 C2 C19 H6 CONECT C7 3 C3 C20 H7 CONECT C8 3 C10 C21 H8 CONECT C9 3 C11 C22 H9 CONECT C10 3 C8 C23 H10 CONECT C11 3 C9 C24 H11 CONECT C12 3 C4 C26 H12 CONECT C13 3 C5 C26 H13 CONECT C14 3 C16 C27 H14 CONECT C15 3 C17 C27 H15 CONECT C16 3 C14 C28 H16 CONECT C17 3 C15 C28 H17 CONECT C18 3 C21 C25 H18 CONECT C19 3 C6 C20 C22 CONECT C20 3 C7 C19 C24 CONECT C21 3 C8 C18 C22 CONECT C22 3 C9 C19 C21 CONECT C23 3 C10 C25 C29 CONECT C24 3 C11 C20 C30 CONECT C25 3 C18 C23 N31 CONECT C26 3 C12 C13 O36 CONECT C27 3 C14 C15 O36 CONECT C28 3 C16 C17 S37 CONECT C29 3 C23 O32 O35 CONECT C30 4 C24 H19 H20 H21 CONECT N31 3 C25 S37 H31 CONECT O32 1 C29 CONECT O33 1 S37 CONECT O34 1 S37 CONECT O35 2 C29 H35 CONECT O36 2 C26 C27 CONECT S37 4 C28 N31 O33 O34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H31 1 N31 CONECT H35 1 O35 END HET 2UU 60 HETNAM 2UU 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfon HETNAM 2 2UU yl]amino}benzoic acid FORMUL 2UU C30 H23 N1 O5 S1 RESIDUE 2UV 35 CONECT C1 3 C4 C8 H1 CONECT C2 3 C5 C8 H2 CONECT C3 3 C6 C9 H3 CONECT C4 3 C1 C11 H4 CONECT C5 3 C2 C11 H5 CONECT C6 3 C3 C12 H6 CONECT C7 3 C9 C10 H7 CONECT C8 3 C1 C2 C9 CONECT C9 3 C3 C7 C8 CONECT C10 3 C7 C12 C13 CONECT C11 3 C4 C5 C15 CONECT C12 3 C6 C10 O18 CONECT C13 3 C10 O17 O19 CONECT C14 4 C16 H8 H9 H10 CONECT C15 4 C11 C16 H11 H12 CONECT C16 4 C14 C15 H13 H14 CONECT O17 2 C13 H15 CONECT O18 2 C12 H16 CONECT O19 1 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 O17 CONECT H16 1 O18 END HET 2UV 35 HETNAM 2UV 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid FORMUL 2UV C16 H16 O3 RESIDUE 2UW 42 CONECT C16 3 C15 C12 H1 CONECT C15 3 C16 C14 H2 CONECT C14 3 C15 N3 N2 CONECT N3 3 C14 H3 H4 CONECT N2 2 C14 C13 CONECT C13 3 N2 C12 H5 CONECT C12 3 C16 C13 S2 CONECT S2 4 C12 O2 O3 C1 CONECT O2 1 S2 CONECT O3 1 S2 CONECT C1 3 S2 S1 C2 CONECT S1 2 C1 C3 CONECT C2 3 C1 C4 H6 CONECT C4 3 C2 C3 H7 CONECT C3 3 S1 C4 C5 CONECT C5 3 C3 C9 N1 CONECT C9 3 C5 C8 CL1 CONECT C8 3 C9 C7 H8 CONECT CL1 1 C9 CONECT N1 2 C5 C6 CONECT C6 3 N1 C7 H9 CONECT C7 3 C8 C6 C10 CONECT C10 4 C7 C17 C11 O1 CONECT C17 4 C10 F2 F3 F1 CONECT F2 1 C17 CONECT F3 1 C17 CONECT F1 1 C17 CONECT C11 4 C10 H10 H11 H12 CONECT O1 2 C10 H13 CONECT H1 1 C16 CONECT H2 1 C15 CONECT H3 1 N3 CONECT H4 1 N3 CONECT H5 1 C13 CONECT H6 1 C2 CONECT H7 1 C4 CONECT H8 1 C8 CONECT H9 1 C6 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 O1 END HET 2UW 42 HETNAM 2UW (2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2- HETNAM 2 2UW yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol FORMUL 2UW C17 H13 Cl1 F3 N3 O3 S2 RESIDUE 2UX 46 CONECT C19 3 C18 C15 H1 CONECT C18 3 C19 C17 H2 CONECT C17 3 C18 N2 N1 CONECT N2 3 C17 H3 H4 CONECT N1 2 C17 C16 CONECT C16 3 N1 C15 H5 CONECT C15 3 C19 C16 S1 CONECT S1 4 C15 O2 O3 C5 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C5 3 S1 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H7 CONECT C4 3 C5 C3 H8 CONECT C3 3 C4 C2 H9 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C12 C8 CONECT C12 3 C7 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C8 3 C7 C9 H12 CONECT C9 3 C8 C10 H13 CONECT C10 3 C11 C9 C13 CONECT C13 4 C10 C20 C14 O1 CONECT C20 4 C13 F2 F3 F1 CONECT F2 1 C20 CONECT F3 1 C20 CONECT F1 1 C20 CONECT C14 4 C13 H14 H15 H16 CONECT O1 2 C13 H17 CONECT H1 1 C19 CONECT H2 1 C18 CONECT H3 1 N2 CONECT H4 1 N2 CONECT H5 1 C16 CONECT H6 1 C6 CONECT H7 1 C1 CONECT H8 1 C4 CONECT H9 1 C3 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 O1 END HET 2UX 46 HETNAM 2UX (2S)-2-{4'-[(6-aminopyridin-3-yl)sulfonyl]biphenyl-4-yl HETNAM 2 2UX }-1,1,1-trifluoropropan-2-ol FORMUL 2UX C20 H17 F3 N2 O3 S1 RESIDUE 2UY 56 CONECT C18 3 C19 C17 H1 CONECT C19 3 C18 C20 H2 CONECT C20 3 C19 C21 H3 CONECT C21 3 C20 C22 H4 CONECT C22 3 C21 C17 H5 CONECT C17 3 C18 C22 N3 CONECT N3 3 C17 C6 H6 CONECT C6 3 N3 N2 C7 CONECT N2 2 C6 C10 CONECT C10 3 N2 S1 C9 CONECT S1 4 C10 O2 O3 C12 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C12 3 S1 C16 C13 CONECT C16 3 C12 C15 H7 CONECT C15 3 C16 C14 H8 CONECT C14 3 C15 N5 N4 CONECT N5 3 C14 H9 H10 CONECT N4 2 C14 C13 CONECT C13 3 C12 N4 H11 CONECT C9 3 C10 C8 H12 CONECT C8 3 C9 C7 H13 CONECT C7 3 C6 C8 C4 CONECT C4 3 C7 C3 N1 CONECT C3 3 C4 C2 H14 CONECT C2 3 C3 C1 H15 CONECT N1 2 C4 C5 CONECT C5 3 N1 C1 H16 CONECT C1 3 C2 C5 C11 CONECT C11 4 C1 C24 C23 O1 CONECT C24 4 C11 F2 F3 F1 CONECT F2 1 C24 CONECT F3 1 C24 CONECT F1 1 C24 CONECT C23 4 C11 H17 H18 H19 CONECT O1 2 C11 H20 CONECT H1 1 C18 CONECT H2 1 C19 CONECT H3 1 C20 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 N3 CONECT H7 1 C16 CONECT H8 1 C15 CONECT H9 1 N5 CONECT H10 1 N5 CONECT H11 1 C13 CONECT H12 1 C9 CONECT H13 1 C8 CONECT H14 1 C3 CONECT H15 1 C2 CONECT H16 1 C5 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 O1 END HET 2UY 56 HETNAM 2UY (2S)-2-{6'-[(6-aminopyridin-3-yl)sulfonyl]-2'-(phenylam HETNAM 2 2UY ino)-2,3'-bipyridin-5-yl}-1,1,1-trifluoropropan-2-ol FORMUL 2UY C24 H20 F3 N5 O3 S1 RESIDUE 2UZ 24 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA NAH SAI H6 CONECT NAH 3 CB CAL H10 CONECT SAI 2 CB CAG CONECT CAG 4 SAI CAF H7 H8 CONECT CAF 3 CAG CAL H9 CONECT CAL 3 NAH CAF CAJ CONECT CAJ 3 CAL OAD OAB CONECT OAD 1 CAJ CONECT OAB 2 CAJ H11 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CAG CONECT H8 1 CAG CONECT H11 1 OAB CONECT H9 1 CAF CONECT H10 1 NAH END HET 2UZ 24 HETSYN 2UZ (6R,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-e HETSYN 2 2UZ ne-2-carboxylic acid, hydrolyzed form HETNAM 2UZ (2R)-2-[(R)-amino(carboxy)methyl]-3,6-dihydro-2H-1,3-th HETNAM 2 2UZ iazine-4-carboxylic acid FORMUL 2UZ C7 H10 N2 O4 S1 RESIDUE 2V0 27 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA NAH SAI H6 CONECT NAH 3 CB CAM H7 CONECT SAI 2 CB CAG CONECT CAG 4 SAI CAJ H9 H10 CONECT CAJ 3 CAG CAA CAM CONECT CAA 4 CAJ H12 H13 H14 CONECT CAM 3 NAH CAJ CAK CONECT CAK 3 CAM OAE OAC CONECT OAE 1 CAK CONECT OAC 2 CAK H16 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 NAH CONECT H9 1 CAG CONECT H10 1 CAG CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAA CONECT H16 1 OAC END HET 2V0 27 HETSYN 2V0 7-aminodeacetoxycephalosporanic acid, hydrolyzed form HETNAM 2V0 (2R)-2-[(R)-amino(carboxy)methyl]-5-methyl-3,6-dihydro- HETNAM 2 2V0 2H-1,3-thiazine-4-carboxylic acid FORMUL 2V0 C8 H12 N2 O4 S1 RESIDUE 2V1 71 CONECT C1 3 N2 C5 N10 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C17 CONECT C4 3 C3 N6 H1 CONECT C5 3 C1 N6 N9 CONECT N6 3 C4 C5 C7 CONECT C7 3 N6 C8 H2 CONECT C8 3 C7 N9 H3 CONECT N9 2 C5 C8 CONECT N10 3 C1 C11 H4 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 C3 C26 C30 CONECT C18 3 C14 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 C25 CONECT C21 4 N20 C22 H9 H10 CONECT C22 4 C21 O23 H11 H12 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H13 H14 CONECT C25 4 N20 C24 H15 H16 CONECT C26 3 C17 C27 H17 CONECT C27 3 C26 C28 N31 CONECT C28 3 C27 C29 H18 CONECT C29 3 C28 C30 H19 CONECT C30 3 C17 C29 H20 CONECT N31 3 C27 C32 H21 CONECT C32 3 N31 C33 O34 CONECT C33 3 C32 C35 C39 CONECT O34 1 C32 CONECT C35 3 C33 C36 H22 CONECT C36 3 C35 C37 H23 CONECT C37 3 C36 C38 S40 CONECT C38 3 C37 C39 H24 CONECT C39 3 C33 C38 H25 CONECT S40 4 C37 C41 O42 O43 CONECT C41 4 S40 H26 H27 H28 CONECT O42 1 S40 CONECT O43 1 S40 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 N10 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C30 CONECT H21 1 N31 CONECT H22 1 C35 CONECT H23 1 C36 CONECT H24 1 C38 CONECT H25 1 C39 CONECT H26 1 C41 CONECT H27 1 C41 CONECT H28 1 C41 END HET 2V1 71 HETNAM 2V1 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl) HETNAM 2 2V1 phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamid HETNAM 3 2V1 e FORMUL 2V1 C31 H28 N6 O5 S1 RESIDUE 2V2 64 CONECT C1 3 C2 N6 O7 CONECT C2 3 C1 C3 N31 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 N6 H2 CONECT N6 3 C1 C5 C8 CONECT O7 1 C1 CONECT C8 4 N6 H3 H4 H5 CONECT C9 3 C4 C10 C14 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C14 N16 CONECT C14 3 C9 C13 C15 CONECT C15 4 C14 H9 H10 H11 CONECT N16 3 C13 C17 C19 CONECT C17 3 N16 N18 H12 CONECT N18 2 C17 C22 CONECT C19 3 N16 O20 C21 CONECT O20 1 C19 CONECT C21 3 C19 C22 C26 CONECT C22 3 N18 C21 C23 CONECT C23 3 C22 C24 H13 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H14 CONECT C26 3 C21 C25 H15 CONECT C27 4 C24 C28 C29 C30 CONECT C28 4 C27 H16 H17 H18 CONECT C29 4 C27 H19 H20 H21 CONECT C30 4 C27 H22 H23 H24 CONECT N31 3 C2 C32 H25 CONECT C32 3 N31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 H26 CONECT C35 4 N34 H27 H28 H29 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C17 CONECT H13 1 C23 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C29 CONECT H22 1 C30 CONECT H23 1 C30 CONECT H24 1 C30 CONECT H25 1 N31 CONECT H26 1 N34 CONECT H27 1 C35 CONECT H28 1 C35 CONECT H29 1 C35 END HET 2V2 64 HETNAM 2V2 1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methy HETNAM 2 2V2 lphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-meth HETNAM 3 2V2 ylurea FORMUL 2V2 C27 H29 N5 O3 RESIDUE 2V3 83 CONECT C1 3 C2 C5 N7 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 N6 H2 CONECT C5 3 C1 N6 O28 CONECT N6 3 C4 C5 C27 CONECT N7 3 C1 C29 H3 CONECT C8 3 C3 C9 C13 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 N14 CONECT C13 3 C8 C12 C25 CONECT N14 3 C12 C15 C17 CONECT C15 3 N14 C16 H7 CONECT C16 3 C15 C19 H8 CONECT C17 3 N14 C18 O24 CONECT C18 3 C17 C19 C23 CONECT C19 3 C16 C18 C20 CONECT C20 3 C19 C21 H9 CONECT C21 3 C20 C22 C30 CONECT C22 3 C21 C23 H10 CONECT C23 3 C18 C22 F31 CONECT O24 1 C17 CONECT C25 4 C13 O26 H11 H12 CONECT O26 2 C25 H13 CONECT C27 4 N6 H14 H15 H16 CONECT O28 1 C5 CONECT C29 3 N7 C34 N38 CONECT C30 4 C21 C32 C33 H17 CONECT F31 1 C23 CONECT C32 4 C30 C33 H18 H19 CONECT C33 4 C30 C32 H20 H21 CONECT C34 3 C29 C35 H22 CONECT C35 3 C34 C36 H23 CONECT C36 3 C35 C37 N39 CONECT C37 3 C36 N38 H24 CONECT N38 2 C29 C37 CONECT N39 3 C36 C40 C44 CONECT C40 4 N39 C41 H25 H26 CONECT C41 4 C40 N42 H27 H28 CONECT N42 3 C41 C43 C45 CONECT C43 4 N42 C44 H30 H31 CONECT C44 4 N39 C43 H32 H33 CONECT C45 4 N42 C46 H34 H35 CONECT C46 4 C45 H36 H37 H38 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 N7 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C20 CONECT H10 1 C22 CONECT H11 1 C25 CONECT H12 1 C25 CONECT H13 1 O26 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C30 CONECT H18 1 C32 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C33 CONECT H22 1 C34 CONECT H23 1 C35 CONECT H24 1 C37 CONECT H25 1 C40 CONECT H26 1 C40 CONECT H27 1 C41 CONECT H28 1 C41 CONECT H30 1 C43 CONECT H31 1 C43 CONECT H32 1 C44 CONECT H33 1 C44 CONECT H34 1 C45 CONECT H35 1 C45 CONECT H36 1 C46 CONECT H37 1 C46 CONECT H38 1 C46 END HET 2V3 83 HETNAM 2V3 6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridi HETNAM 2 2V3 n-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2 HETNAM 3 2V3 -(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one FORMUL 2V3 C36 H37 F1 N6 O3 RESIDUE 2V4 39 CONECT OAC 1 CAS CONECT CAS 3 OAC CAX CAU CONECT CAX 3 CAS CAR CAW CONECT CAR 3 CAX CAN CAQ CONECT CAN 3 CAR OAB CAL CONECT OAB 1 CAN CONECT CAL 4 CAN CAY H1 H2 CONECT CAY 4 CAL CAA OAG CAM CONECT CAA 4 CAY H3 H4 H5 CONECT OAG 2 CAY H6 CONECT CAM 4 CAY CAQ H7 H8 CONECT CAQ 3 CAR CAM CAK CONECT CAK 3 CAQ CAP H9 CONECT CAP 3 CAK OAF CAW CONECT OAF 2 CAP H10 CONECT CAW 3 CAX CAP CAT CONECT CAT 3 CAW OAD CAV CONECT OAD 1 CAT CONECT CAV 3 CAT CAU CAO CONECT CAU 3 CAS CAV CAJ CONECT CAJ 3 CAU CAH H11 CONECT CAH 3 CAJ CAI H12 CONECT CAI 3 CAH CAO H13 CONECT CAO 3 CAV CAI OAE CONECT OAE 2 CAO H14 CONECT H1 1 CAL CONECT H2 1 CAL CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 OAG CONECT H7 1 CAM CONECT H8 1 CAM CONECT H9 1 CAK CONECT H10 1 OAF CONECT H11 1 CAJ CONECT H12 1 CAH CONECT H13 1 CAI CONECT H14 1 OAE END HET 2V4 39 HETSYN 2V4 (3R)-3,6,8-trihydroxy-3-methyl-3,4-dihydrotetraphene-1, HETSYN 2 2V4 7,12(2H)-trione HETNAM 2V4 rabelomycin FORMUL 2V4 C19 H14 O6 RESIDUE 2V5 83 CONECT C10 4 C11 C09 H1 H2 CONECT C11 4 C10 C12 H3 H4 CONECT C12 4 C11 O13 H5 H6 CONECT C15 3 N14 N16 N17 CONECT C18 3 C09 O19 N20 CONECT C01 4 N02 H7 H8 H9 CONECT N02 3 C01 C03 C42 CONECT C03 4 N02 C04 H11 H12 CONECT C04 4 C03 N05 H13 H14 CONECT N05 3 C04 C06 C41 CONECT C06 3 N05 O07 N08 CONECT O07 1 C06 CONECT N08 3 C06 C09 H15 CONECT C09 4 C10 C18 N08 H16 CONECT O13 2 C12 N14 CONECT N14 3 C15 O13 H17 CONECT N16 3 C15 H18 H19 CONECT N17 2 C15 H20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H21 CONECT C21 4 N20 C22 C33 H22 CONECT C22 3 C21 C23 H23 CONECT C23 3 C22 S24 H25 CONECT S24 4 C23 O25 O26 C27 CONECT O25 1 S24 CONECT O26 1 S24 CONECT C27 3 S24 C28 C32 CONECT C28 3 C27 C29 H27 CONECT C29 3 C28 C30 H28 CONECT C30 3 C29 C31 H29 CONECT C31 3 C30 C32 H30 CONECT C32 3 C27 C31 H31 CONECT C33 4 C21 C34 H32 H33 CONECT C34 4 C33 C35 H34 H35 CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT C41 4 N05 C42 H41 H42 CONECT C42 4 N02 C41 H43 H44 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C01 CONECT H8 1 C01 CONECT H9 1 C01 CONECT H11 1 C03 CONECT H12 1 C03 CONECT H13 1 C04 CONECT H14 1 C04 CONECT H15 1 N08 CONECT H16 1 C09 CONECT H17 1 N14 CONECT H18 1 N16 CONECT H19 1 N16 CONECT H20 1 N17 CONECT H21 1 N20 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H25 1 C23 CONECT H27 1 C28 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C31 CONECT H31 1 C32 CONECT H32 1 C33 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H43 1 C42 CONECT H44 1 C42 END HET 2V5 83 HETNAM 2V5 N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phen HETNAM 2 2V5 yl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]- HETNAM 3 2V5 4-methylpiperazine-1-carboxamide FORMUL 2V5 C29 H41 N7 O5 S1 RESIDUE 2V6 34 CONECT F8 1 C5 CONECT C5 3 F8 C6 C4 CONECT C6 3 C5 C1 H1 CONECT C4 3 C5 C7 C3 CONECT C7 4 C4 F3 F2 F1 CONECT F3 1 C7 CONECT F2 1 C7 CONECT F1 1 C7 CONECT C3 3 C4 F7 C2 CONECT F7 1 C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 N1 CONECT N1 3 C1 C8 H3 CONECT C8 3 N1 C9 N2 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C13 N3 CONECT C13 4 C10 H5 H6 H7 CONECT N2 3 C8 C11 N5 CONECT C11 3 N2 N3 N4 CONECT N3 2 C10 C11 CONECT N5 2 N2 C12 CONECT C12 3 N5 N4 C14 CONECT N4 2 C11 C12 CONECT C14 4 C12 F6 F4 F5 CONECT F6 1 C14 CONECT F4 1 C14 CONECT F5 1 C14 CONECT H1 1 C6 CONECT H2 1 C2 CONECT H3 1 N1 CONECT H4 1 C9 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C13 END HET 2V6 34 HETNAM 2V6 N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-( HETNAM 2 2V6 trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine FORMUL 2V6 C14 H7 F8 N5 RESIDUE 2V7 33 CONECT C14 4 C13 H1 H2 H3 CONECT C13 4 C14 O03 C11 H4 CONECT O03 2 C13 H5 CONECT C11 4 C13 O02 C09 H6 CONECT O02 2 C11 H7 CONECT C09 3 C11 C10 C08 CONECT C10 3 C09 C05 H8 CONECT C05 3 C10 C06 C04 CONECT C06 3 C05 C01 H9 CONECT C01 3 C06 C02 H10 CONECT C02 3 C01 O01 C03 CONECT O01 2 C02 C12 CONECT C12 4 O01 H11 H12 H13 CONECT C03 3 C02 C04 H14 CONECT C04 3 C05 C03 C07 CONECT C07 3 C04 C08 H15 CONECT C08 3 C09 C07 H16 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C13 CONECT H5 1 O03 CONECT H6 1 C11 CONECT H7 1 O02 CONECT H8 1 C10 CONECT H9 1 C06 CONECT H10 1 C01 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C03 CONECT H15 1 C07 CONECT H16 1 C08 END HET 2V7 33 HETSYN 2V7 (6-methoxynaphthalen-2-yl)(oxiran-2-yl)methanol, bound HETSYN 2 2V7 form HETNAM 2V7 (1S,2S)-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol FORMUL 2V7 C14 H16 O3 RESIDUE 2V8 48 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C9 CONECT C3 3 C2 C5 H1 CONECT C5 3 C3 C6 N15 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C9 H2 CONECT C9 3 C2 C7 H3 CONECT C11 4 C6 H4 H5 H6 CONECT N15 3 C5 C16 C19 CONECT C16 3 N15 N17 C35 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 C31 CONECT C19 3 N15 C18 C20 CONECT C20 3 C19 C21 C28 CONECT C21 3 C20 C23 H7 CONECT C23 3 C21 C24 CL2 CONECT C24 3 C23 C26 H8 CONECT C26 3 C24 C28 H9 CONECT C28 3 C20 C26 H10 CONECT CL2 1 C23 CONECT C31 3 C18 O32 O33 CONECT O32 2 C31 H11 CONECT O33 1 C31 CONECT C35 3 C16 C36 C43 CONECT C36 3 C35 C38 H12 CONECT C38 3 C36 C39 C45 CONECT C39 3 C38 C41 H13 CONECT C41 3 C39 C43 H14 CONECT C43 3 C35 C41 H15 CONECT C45 4 C38 H16 H17 H18 CONECT H1 1 C3 CONECT H2 1 C7 CONECT H3 1 C9 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C21 CONECT H8 1 C24 CONECT H9 1 C26 CONECT H10 1 C28 CONECT H11 1 O32 CONECT H12 1 C36 CONECT H13 1 C39 CONECT H14 1 C41 CONECT H15 1 C43 CONECT H16 1 C45 CONECT H17 1 C45 CONECT H18 1 C45 END HET 2V8 48 HETNAM 2V8 1-(5-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(3-met HETNAM 2 2V8 hylphenyl)-1H-imidazole-4-carboxylic acid FORMUL 2V8 C24 H18 Cl2 N2 O2 RESIDUE 2V9 52 CONECT O2 1 C25 CONECT C25 3 O2 N3 C13 CONECT N3 2 C25 C24 CONECT C24 3 N3 C14 H1 CONECT C14 3 C24 C13 C15 CONECT C13 3 C25 C14 C12 CONECT C12 3 C13 C11 C23 CONECT C11 3 C12 C10 C6 CONECT C10 3 C11 C9 H2 CONECT C9 3 C10 C8 H3 CONECT C8 3 C9 C7 H4 CONECT C7 3 C8 C6 H5 CONECT C6 3 C11 C7 N1 CONECT N1 3 C6 C23 C5 CONECT C23 3 C12 N1 C22 CONECT C22 3 C23 C15 N2 CONECT C15 3 C14 C22 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H6 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 H8 CONECT C20 3 C19 C21 H9 CONECT C21 3 C16 C20 N2 CONECT N2 3 C22 C21 C2 CONECT C2 4 N2 C1 O1 C3 CONECT C1 4 C2 H10 H11 H12 CONECT O1 2 C2 C5 CONECT C5 4 N1 O1 C4 H13 CONECT C4 4 C5 C3 H14 H15 CONECT C3 4 C2 C4 O4 C26 CONECT O4 2 C3 H16 CONECT C26 4 C3 O3 H17 H18 CONECT O3 2 C26 H19 CONECT H1 1 C24 CONECT H2 1 C10 CONECT H3 1 C9 CONECT H4 1 C8 CONECT H5 1 C7 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C5 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 O4 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 O3 END HET 2V9 52 HETSYN 2V9 (5S,6S,8R)-6-hydroxy-6-(hydroxymethyl)-5-methyl-5,6,7,8 HETSYN 2 2V9 -tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cy HETSYN 3 2V9 cloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacen-13-one HETNAM 2V9 Lestaurtinib FORMUL 2V9 C26 H19 N3 O4 RESIDUE 2VA 49 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CB 4 CG2 CG1 CA HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O NAZ CONECT O 1 C CONECT NAZ 3 C C2' HAZ CONECT C2' 4 NAZ C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HAZ 1 NAZ CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET 2VA 49 HETNAM 2VA 2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE FORMUL 2VA C15 H23 N7 O4 RESIDUE 2VC 81 CONECT C10 4 C09 C11 H1 H2 CONECT C15 3 N14 N16 N17 CONECT C21 4 C22 N20 C33 H3 CONECT C22 3 C21 C23 H4 CONECT C01 4 N02 H6 H7 H8 CONECT N02 3 C01 C03 C42 CONECT C03 4 N02 C04 H10 H11 CONECT C04 4 C03 N05 H12 H13 CONECT N05 3 C04 C06 C41 CONECT C06 3 N05 O07 N08 CONECT O07 1 C06 CONECT N08 3 C06 C09 H14 CONECT C09 4 C10 N08 C18 H15 CONECT C11 4 C10 C12 H16 H17 CONECT C12 4 C11 O13 H18 H19 CONECT O13 2 C12 N14 CONECT N14 3 C15 O13 H20 CONECT N16 3 C15 H21 H22 CONECT N17 2 C15 H23 CONECT C18 3 C09 O19 N20 CONECT O19 1 C18 CONECT N20 3 C21 C18 H24 CONECT C23 3 C22 S24 H25 CONECT S24 4 C23 O25 O26 C27 CONECT O25 1 S24 CONECT O26 1 S24 CONECT C27 3 S24 N28 N32 CONECT N28 2 C27 C29 CONECT C29 3 N28 C30 H27 CONECT C30 3 C29 C31 H28 CONECT C31 3 C30 N32 H29 CONECT N32 2 C27 C31 CONECT C33 4 C21 C34 H30 H31 CONECT C34 4 C33 C35 H32 H33 CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 H34 CONECT C37 3 C36 C38 H35 CONECT C38 3 C37 C39 H36 CONECT C39 3 C38 C40 H37 CONECT C40 3 C35 C39 H38 CONECT C41 4 N05 C42 H39 H40 CONECT C42 4 N02 C41 H41 H42 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H6 1 C01 CONECT H7 1 C01 CONECT H8 1 C01 CONECT H10 1 C03 CONECT H11 1 C03 CONECT H12 1 C04 CONECT H13 1 C04 CONECT H14 1 N08 CONECT H15 1 C09 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 N14 CONECT H21 1 N16 CONECT H22 1 N16 CONECT H23 1 N17 CONECT H24 1 N20 CONECT H25 1 C23 CONECT H27 1 C29 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C33 CONECT H31 1 C33 CONECT H32 1 C34 CONECT H33 1 C34 CONECT H34 1 C36 CONECT H35 1 C37 CONECT H36 1 C38 CONECT H37 1 C39 CONECT H38 1 C40 CONECT H39 1 C41 CONECT H40 1 C41 CONECT H41 1 C42 CONECT H42 1 C42 END HET 2VC 81 HETNAM 2VC N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phen HETNAM 2 2VC yl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}penta HETNAM 3 2VC n-2-yl]-4-methylpiperazine-1-carboxamide FORMUL 2VC C27 H39 N9 O5 S1 RESIDUE 2VD 55 CONECT CAM 4 CAL CAI H1 H2 CONECT CAL 4 CAM CAK H3 H4 CONECT CAK 4 CAL CBD CAJ H5 CONECT CBD 3 CAK OBF OBE CONECT OBF 2 CBD H6 CONECT OBE 1 CBD CONECT CAJ 4 CAK CAH H7 H8 CONECT CAH 3 CAJ CAI NAG CONECT CAI 3 CAM CAH CAE CONECT CAE 3 CAI CAF CAD CONECT CAF 3 CAE CAA H9 CONECT CAA 3 CAF BR CAB CONECT BR 1 CAA CONECT CAB 3 CAA CAC H10 CONECT CAC 3 CAB CAD H11 CONECT CAD 3 CAE CAC NAG CONECT NAG 3 CAH CAD CAO CONECT CAO 4 NAG CAP H12 H13 CONECT CAP 3 CAO OAQ N CONECT OAQ 1 CAP CONECT N 3 CAP CA H14 CONECT CA 4 N C CB H15 CONECT C 3 CA OXT O CONECT OXT 2 C H16 CONECT O 1 C CONECT CB 4 CA CG H17 H18 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H19 CONECT CE1 3 CD1 CZ H20 CONECT CZ 3 CE1 CE2 H21 CONECT CE2 3 CZ CD2 H22 CONECT CD2 3 CG CE2 H23 CONECT H1 1 CAM CONECT H2 1 CAM CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAK CONECT H6 1 OBF CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAF CONECT H10 1 CAB CONECT H11 1 CAC CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 N CONECT H15 1 CA CONECT H16 1 OXT CONECT H17 1 CB CONECT H18 1 CB CONECT H19 1 CD1 CONECT H20 1 CE1 CONECT H21 1 CZ CONECT H22 1 CE2 CONECT H23 1 CD2 END HET 2VD 55 HETNAM 2VD (2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino} HETNAM 2 2VD -2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxyl HETNAM 3 2VD ic acid FORMUL 2VD C24 H23 Br1 N2 O5 RESIDUE 2VE 42 CONECT OAX 1 CAW CONECT CAW 3 OAX OAY CAV CONECT OAY 2 CAW H1 CONECT CAV 4 CAW NAU H2 H3 CONECT NAU 3 CAV C H4 CONECT C 3 NAU O CA CONECT O 1 C CONECT CA 4 C N H5 H6 CONECT N 3 CA CAH CAA CONECT CAH 3 N CAJ CAI CONECT CAJ 4 CAH CAK H7 H8 CONECT CAK 4 CAJ CAO CAL H9 CONECT CAO 3 CAK OAQ OAP CONECT OAQ 1 CAO CONECT OAP 2 CAO H10 CONECT CAL 4 CAK CAM H11 H12 CONECT CAM 4 CAL CAI H13 H14 CONECT CAI 3 CAH CAM CAB CONECT CAB 3 CAI CAA CAC CONECT CAA 3 N CAB CAF CONECT CAF 3 CAA CAE H15 CONECT CAE 3 CAF CAD H16 CONECT CAD 3 CAE BR CAC CONECT BR 1 CAD CONECT CAC 3 CAB CAD H17 CONECT H1 1 OAY CONECT H2 1 CAV CONECT H3 1 CAV CONECT H4 1 NAU CONECT H5 1 CA CONECT H6 1 CA CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 OAP CONECT H11 1 CAL CONECT H12 1 CAL CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 CAF CONECT H16 1 CAE CONECT H17 1 CAC END HET 2VE 42 HETNAM 2VE (2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2, HETNAM 2 2VE 3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid FORMUL 2VE C17 H17 Br1 N2 O5 RESIDUE 2VF 36 CONECT O2 1 C13 CONECT C13 3 O2 N1 C12 CONECT N1 3 C13 H1 H2 CONECT C12 4 C13 N H3 H4 CONECT N 3 C12 C3 C11 CONECT C3 3 N C2 C4 CONECT C2 3 C3 C1 H5 CONECT C1 3 C2 C H6 CONECT C11 3 N C10 C5 CONECT C10 4 C11 C8 H7 H8 CONECT C8 4 C10 C9 C7 H9 CONECT C9 3 C8 O1 O CONECT O1 1 C9 CONECT O 2 C9 H10 CONECT C7 4 C8 C6 H11 H12 CONECT C6 4 C7 C5 H13 H14 CONECT C5 3 C11 C6 C4 CONECT C4 3 C3 C5 C14 CONECT C14 3 C4 C H15 CONECT C 3 C1 C14 CL CONECT CL 1 C CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C8 CONECT H10 1 O CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 C14 END HET 2VF 36 HETNAM 2VF (2R)-9-(2-amino-2-oxoethyl)-6-chloro-2,3,4,9-tetrahydro HETNAM 2 2VF -1H-carbazole-2-carboxylic acid FORMUL 2VF C15 H15 Cl1 N2 O3 RESIDUE 2VG 29 CONECT CL 1 C4 CONECT C4 3 CL C3 C5 CONECT C3 3 C4 C2 H1 CONECT C2 3 C3 C1 C8 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C1 H3 CONECT C1 3 C2 C6 N CONECT N 3 C1 C7 H4 CONECT C7 3 N C8 C9 CONECT C8 3 C2 C7 C12 CONECT C12 4 C8 C11 H5 H6 CONECT C11 4 C12 C10 H7 H8 CONECT C9 4 C7 C10 H9 H10 CONECT C10 4 C11 C9 C13 H11 CONECT C13 3 C10 O1 O2 CONECT O1 1 C13 CONECT O2 2 C13 H12 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 N CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 O2 END HET 2VG 29 HETNAM 2VG (2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxy HETNAM 2 2VG lic acid FORMUL 2VG C13 H12 Cl1 N1 O2 RESIDUE 2VH 47 CONECT F2 1 C CONECT C 3 F2 C5 C1 CONECT C5 3 C F C4 CONECT F 1 C5 CONECT C4 3 C5 C3 H1 CONECT C3 3 C4 C2 C6 CONECT C2 3 C3 F1 C1 CONECT F1 1 C2 CONECT C1 3 C C2 H2 CONECT C6 4 C3 C10 O H3 CONECT C10 4 C6 N C9 H4 CONECT N 3 C10 H5 H6 CONECT C9 4 C10 C8 H8 H9 CONECT C8 4 C9 C7 N1 H10 CONECT C7 4 C8 O H11 H12 CONECT O 2 C6 C7 CONECT N1 3 C8 C14 C11 CONECT C14 4 N1 C13 H14 H15 CONECT C13 3 C14 N2 C12 CONECT N2 2 C13 N3 CONECT N3 3 N2 S C15 CONECT S 4 N3 O2 C16 O1 CONECT O2 1 S CONECT C16 4 S H16 H17 H18 CONECT O1 1 S CONECT C15 3 N3 C12 H19 CONECT C12 3 C13 C15 C11 CONECT C11 4 N1 C12 H20 H21 CONECT H1 1 C4 CONECT H2 1 C1 CONECT H3 1 C6 CONECT H4 1 C10 CONECT H5 1 N CONECT H6 1 N CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C8 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C15 CONECT H20 1 C11 CONECT H21 1 C11 END HET 2VH 47 HETNAM 2VH (2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4 HETNAM 2 2VH -c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydr HETNAM 3 2VH o-2H-pyran-3-amine FORMUL 2VH C17 H19 F3 N4 O3 S1 RESIDUE 2VJ 60 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 3 C2 C4 N8 CONECT N6 2 C7 C5 CONECT C7 3 N6 C9 N8 CONECT C9 4 C7 C11 C15 H6 CONECT C11 4 C9 C12 H7 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C13 4 C12 C14 H11 H12 CONECT C14 4 C13 C15 H13 H14 CONECT C15 4 C9 C14 C17 H15 CONECT C20 4 C21 N19 H16 H17 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H18 CONECT C24 3 C23 C25 CL8 CONECT C30 3 S29 N31 N35 CONECT C33 3 C34 N31 C36 CONECT C34 3 C33 N35 H19 CONECT C4 3 C3 C5 H20 CONECT C5 3 N6 C4 S29 CONECT N8 2 C3 C7 CONECT C17 3 C15 O18 N19 CONECT O18 1 C17 CONECT N19 3 C20 C17 H21 CONECT C23 3 C22 C24 H22 CONECT C25 3 C24 C26 CL7 CONECT C26 3 C21 C25 H23 CONECT CL7 1 C25 CONECT CL8 1 C24 CONECT S29 2 C30 C5 CONECT N31 3 C30 C33 H24 CONECT N35 2 C30 C34 CONECT C36 3 C33 O37 O38 CONECT O37 1 C36 CONECT O38 2 C36 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C22 CONECT H19 1 C34 CONECT H20 1 C4 CONECT H21 1 N19 CONECT H22 1 C23 CONECT H23 1 C26 CONECT H24 1 N31 CONECT H26 1 O38 END HET 2VJ 60 HETNAM 2VJ 2-[(2-{(1S,2S)-2-[(3,4-dichlorobenzyl)carbamoyl]cyclohe HETNAM 2 2VJ xyl}-6-ethylpyrimidin-4-yl)sulfanyl]-1H-imidazole-5-car HETNAM 3 2VJ boxylic acid FORMUL 2VJ C24 H25 Cl2 N5 O3 S1 RESIDUE 2VK 65 CONECT CAK 3 CAI CAZ H1 CONECT CAI 3 CAK CAY H2 CONECT CAY 3 CAI CAC CAJ CONECT CAC 2 CAY NAA CONECT NAA 1 CAC CONECT CAJ 3 CAY CAL H3 CONECT CAL 3 CAJ CAZ H4 CONECT CAZ 3 CAK CAL OAX CONECT OAX 2 CAZ CAP CONECT CAP 4 OAX CAO H5 H6 CONECT CAO 4 CAP CAU H7 H8 CONECT CAU 4 CAO NBD H9 H10 CONECT NBD 3 CAU CAW CAV CONECT CAW 4 NBD CAT H12 H13 CONECT CAT 4 CAW CBC H14 H15 CONECT CAV 4 NBD CAS H16 H17 CONECT CAS 4 CAV CBC H18 H19 CONECT CBC 4 CAT CAS CBE H20 CONECT CBE 4 CBC CBB OAB CBA CONECT CBB 4 CBE CAQ CAR H21 CONECT CAQ 4 CBB CAM H22 H23 CONECT CAM 4 CAQ CAN H24 H25 CONECT CAN 4 CAM CAR H26 H27 CONECT CAR 4 CBB CAN H28 H29 CONECT OAB 2 CBE H30 CONECT CBA 3 CBE CAG CAH CONECT CAG 3 CBA CAE H31 CONECT CAE 3 CAG CAD H32 CONECT CAD 3 CAE CAF H33 CONECT CAF 3 CAD CAH H34 CONECT CAH 3 CBA CAF H35 CONECT H1 1 CAK CONECT H2 1 CAI CONECT H3 1 CAJ CONECT H4 1 CAL CONECT H5 1 CAP CONECT H6 1 CAP CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAU CONECT H10 1 CAU CONECT H12 1 CAW CONECT H13 1 CAW CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAV CONECT H17 1 CAV CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CBC CONECT H21 1 CBB CONECT H22 1 CAQ CONECT H23 1 CAQ CONECT H24 1 CAM CONECT H25 1 CAM CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAR CONECT H29 1 CAR CONECT H30 1 OAB CONECT H31 1 CAG CONECT H32 1 CAE CONECT H33 1 CAD CONECT H34 1 CAF CONECT H35 1 CAH END HET 2VK 65 HETNAM 2VK 4-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin HETNAM 2 2VK -1-yl}propoxy)benzonitrile FORMUL 2VK C27 H34 N2 O2 RESIDUE 2VL 79 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C20 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C9 H7 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 S15 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 S15 C16 CONECT S15 2 C11 C14 CONECT C16 4 C14 C17 H9 H10 CONECT C17 4 C16 C18 H11 H12 CONECT C18 4 C17 C19 H13 H14 CONECT C19 4 C13 C18 H15 H16 CONECT C20 3 C3 C21 N26 CONECT C21 3 C20 N22 H17 CONECT N22 3 C21 C23 C44 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 3 C23 N26 N27 CONECT N26 2 C20 C25 CONECT N27 3 C25 C28 H18 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H19 CONECT C30 3 C29 C31 H20 CONECT C31 3 C30 C32 C34 CONECT C32 3 C31 C33 H21 CONECT C33 3 C28 C32 H22 CONECT C34 4 C31 C36 N41 H23 CONECT C36 3 C34 O37 N38 CONECT O37 1 C36 CONECT N38 3 C36 C39 C43 CONECT C39 4 N38 C40 H24 H25 CONECT C40 4 C39 N41 H26 H27 CONECT N41 3 C34 C40 C42 CONECT C42 4 N41 H29 H30 H31 CONECT C43 4 N38 H32 H33 H34 CONECT C44 4 N22 H35 H36 H37 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 N8 CONECT H8 1 C12 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C21 CONECT H18 1 N27 CONECT H19 1 C29 CONECT H20 1 C30 CONECT H21 1 C32 CONECT H22 1 C33 CONECT H23 1 C34 CONECT H24 1 C39 CONECT H25 1 C39 CONECT H26 1 C40 CONECT H27 1 C40 CONECT H29 1 C42 CONECT H30 1 C42 CONECT H31 1 C42 CONECT H32 1 C43 CONECT H33 1 C43 CONECT H34 1 C43 CONECT H35 1 C44 CONECT H36 1 C44 CONECT H37 1 C44 END HET 2VL 79 HETSYN 2VL GDC0834 HETNAM 2VL N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phen HETNAM 2 2VL yl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-met HETNAM 3 2VL hylphenyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carbox HETNAM 4 2VL amide FORMUL 2VL C33 H36 N6 O3 S1 RESIDUE 2VM 55 CONECT CAM 4 CAL CAI H1 H2 CONECT CAL 4 CAM CAK H3 H4 CONECT CAK 4 CAL CBD CAJ H5 CONECT CBD 3 CAK OBF OBE CONECT OBF 1 CBD CONECT OBE 2 CBD H6 CONECT CAJ 4 CAK CAH H7 H8 CONECT CAH 3 CAJ CAI NAG CONECT CAI 3 CAM CAH CAE CONECT CAE 3 CAI CAF CAD CONECT CAF 3 CAE CAA H9 CONECT CAA 3 CAF BR CAB CONECT BR 1 CAA CONECT CAB 3 CAA CAC H10 CONECT CAC 3 CAB CAD H11 CONECT CAD 3 CAE CAC NAG CONECT NAG 3 CAH CAD CAO CONECT CAO 4 NAG CAP H12 H13 CONECT CAP 3 CAO OAQ N CONECT OAQ 1 CAP CONECT N 3 CAP CA H14 CONECT CA 4 N C CB H15 CONECT C 3 CA OXT O CONECT OXT 2 C H16 CONECT O 1 C CONECT CB 4 CA CG H17 H18 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H19 CONECT CE1 3 CD1 CZ H20 CONECT CZ 3 CE1 CE2 H21 CONECT CE2 3 CZ CD2 H22 CONECT CD2 3 CG CE2 H23 CONECT H1 1 CAM CONECT H2 1 CAM CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAK CONECT H6 1 OBE CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAF CONECT H10 1 CAB CONECT H11 1 CAC CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 N CONECT H15 1 CA CONECT H16 1 OXT CONECT H17 1 CB CONECT H18 1 CB CONECT H19 1 CD1 CONECT H20 1 CE1 CONECT H21 1 CZ CONECT H22 1 CE2 CONECT H23 1 CD2 END HET 2VM 55 HETNAM 2VM (2R)-6-bromo-9-(2-{[(1S)-1-carboxy-2-phenylethyl]amino} HETNAM 2 2VM -2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxyl HETNAM 3 2VM ic acid FORMUL 2VM C24 H23 Br1 N2 O5 RESIDUE 2VO 83 CONECT C01 3 C02 H1 H2 CONECT C02 3 C01 C03 H3 CONECT C03 3 C02 C04 C42 CONECT C04 3 C03 C05 C06 CONECT C05 4 C04 H4 H5 H6 CONECT C06 3 C04 C07 N41 CONECT C07 4 C06 C08 H7 H8 CONECT C08 3 C07 N09 C39 CONECT N09 3 C08 C10 H9 CONECT C10 3 N09 C11 C33 CONECT C11 4 C10 C12 H10 H11 CONECT C12 3 C11 N13 C27 CONECT N13 3 C12 C14 H12 CONECT C14 3 N13 C15 C25 CONECT C15 3 C14 C16 H13 CONECT C16 3 C15 N17 C22 CONECT N17 3 C16 C18 H14 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 C22 H15 CONECT C21 4 C20 H16 H17 H18 CONECT C22 4 C16 C20 C23 H19 CONECT C23 4 C22 C24 H20 H21 CONECT C24 4 C23 H22 H23 H24 CONECT C25 3 C14 C26 C27 CONECT C26 4 C25 H25 H26 H27 CONECT C27 3 C12 C25 C28 CONECT C28 4 C27 C29 H28 H29 CONECT C29 4 C28 C30 H30 H31 CONECT C30 3 C29 O31 O32 CONECT O31 1 C30 CONECT O32 2 C30 H32 CONECT C33 3 C10 C34 C39 CONECT C34 4 C33 C35 H33 H34 CONECT C39 3 C08 C33 C40 CONECT C40 4 C39 H35 H36 H37 CONECT N41 2 C06 C42 CONECT C42 3 C03 N41 O43 CONECT O43 1 C42 CONECT C35 4 C34 C36 H38 H39 CONECT C36 3 C35 O37 O38 CONECT O37 1 C36 CONECT O38 2 C36 H40 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C05 CONECT H5 1 C05 CONECT H6 1 C05 CONECT H7 1 C07 CONECT H8 1 C07 CONECT H9 1 N09 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 N13 CONECT H13 1 C15 CONECT H14 1 N17 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C24 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C28 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 C29 CONECT H32 1 O32 CONECT H33 1 C34 CONECT H34 1 C34 CONECT H35 1 C40 CONECT H36 1 C40 CONECT H37 1 C40 CONECT H38 1 C35 CONECT H39 1 C35 CONECT H40 1 O38 END HET 2VO 83 HETNAM 2VO Phytochromobilin, bound form FORMUL 2VO C33 H40 N4 O6 RESIDUE 2VP 47 CONECT C2' 4 C1' C7 H1 H2 CONECT C1' 4 C2' C18 H3 H4 CONECT C18 4 C1' C5 H5 H6 CONECT C5 3 C18 C4 C6 CONECT C4 3 C5 C3 H7 CONECT C3 3 C4 C2 H8 CONECT C2 3 C3 C7' C1 CONECT C7' 4 C2 H9 H10 H11 CONECT C1 3 C2 C6 H12 CONECT C6 3 C5 C1 C7 CONECT C7 3 C2' C6 C8 CONECT C8 3 C7 C9 H13 CONECT C9 3 C8 C19 C10 CONECT C19 4 C9 H14 H15 H16 CONECT C10 3 C9 C11 H17 CONECT C11 3 C10 C12 H18 CONECT C12 3 C11 C13 H19 CONECT C13 3 C12 C20 C14 CONECT C20 4 C13 H20 H21 H22 CONECT C14 3 C13 C15 H23 CONECT C15 3 C14 O2 O1 CONECT O2 1 C15 CONECT O1 2 C15 H24 CONECT H1 1 C2' CONECT H2 1 C2' CONECT H3 1 C1' CONECT H4 1 C1' CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C4 CONECT H8 1 C3 CONECT H9 1 C7' CONECT H10 1 C7' CONECT H11 1 C7' CONECT H12 1 C1 CONECT H13 1 C8 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C14 CONECT H24 1 O1 END HET 2VP 47 HETNAM 2VP (2E,4E,6Z,8E)-3,7-dimethyl-8-(7-methyl-3,4-dihydronapht HETNAM 2 2VP halen-1(2H)-ylidene)octa-2,4,6-trienoic acid FORMUL 2VP C21 H24 O2 RESIDUE 2VQ 27 CONECT S1 4 O1 O2 N5 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N5 3 S1 C1 H1 CONECT C1 4 N5 C2 H2 H3 CONECT C2 4 C1 N2 H4 H5 CONECT N3 2 C4 C5 CONECT N4 3 C3 O4 O5 CONECT C3 3 N4 C4 N2 CONECT C4 3 N3 C3 H6 CONECT C5 3 N3 C6 N2 CONECT C6 4 C5 H7 H8 H9 CONECT N2 3 C2 C3 C5 CONECT O4 1 N4 CONECT O5 1 N4 CONECT N1 3 S1 H10 H11 CONECT H1 1 N5 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 N1 CONECT H11 1 N1 END HET 2VQ 27 HETNAM 2VQ N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfamide FORMUL 2VQ C6 H11 N5 O4 S1 RESIDUE 2VR 47 CONECT C2' 4 C1' C7 H1 H2 CONECT C1' 4 C2' C18 H3 H4 CONECT C18 4 C1' C5 H5 H6 CONECT C5 3 C18 C4 C6 CONECT C4 3 C5 C3 H7 CONECT C3 3 C4 C2 H8 CONECT C2 3 C3 C1 H9 CONECT C1 3 C2 C8' C6 CONECT C8' 4 C1 H10 H11 H12 CONECT C6 3 C5 C1 C7 CONECT C7 3 C2' C6 C8 CONECT C8 3 C7 C9 H13 CONECT C9 3 C8 C19 C10 CONECT C19 4 C9 H14 H15 H16 CONECT C10 3 C9 C11 H17 CONECT C11 3 C10 C12 H18 CONECT C12 3 C11 C13 H19 CONECT C13 3 C12 C20 C14 CONECT C20 4 C13 H20 H21 H22 CONECT C14 3 C13 C15 H23 CONECT C15 3 C14 O1 O2 CONECT O1 1 C15 CONECT O2 2 C15 H24 CONECT H1 1 C2' CONECT H2 1 C2' CONECT H3 1 C1' CONECT H4 1 C1' CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C4 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 C8' CONECT H11 1 C8' CONECT H12 1 C8' CONECT H13 1 C8 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C14 CONECT H24 1 O2 END HET 2VR 47 HETNAM 2VR (2E,4E,6Z,8E)-3,7-dimethyl-8-(8-methyl-3,4-dihydronapht HETNAM 2 2VR halen-1(2H)-ylidene)octa-2,4,6-trienoic acid FORMUL 2VR C21 H24 O2 RESIDUE 2VS 16 CONECT CA6 3 OA4 CA5 H1 CONECT OA4 1 CA6 CONECT CA5 3 CA6 CA4 H4 CONECT CA4 3 CA5 CA3 H5 CONECT CA3 3 CA4 CA2 H6 CONECT CA2 3 CA3 OA3 CA1 CONECT OA3 2 CA2 H7 CONECT CA1 3 CA2 OA2 OA1 CONECT OA2 2 CA1 H8 CONECT OA1 1 CA1 CONECT H1 1 CA6 CONECT H4 1 CA5 CONECT H5 1 CA4 CONECT H6 1 CA3 CONECT H7 1 OA3 CONECT H8 1 OA2 END HET 2VS 16 HETNAM 2VS (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid FORMUL 2VS C6 H6 O4 RESIDUE 2VT 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 N8 C11 CONECT N8 3 C7 N9 H5 CONECT N9 2 C4 N8 CONECT C11 3 C7 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H6 CONECT C14 3 N13 C15 C18 CONECT C15 3 C14 N16 H7 CONECT N16 2 C15 N17 CONECT N17 3 N16 C18 C19 CONECT C18 3 C14 N17 H8 CONECT C19 4 N17 C20 H9 H10 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 C23 H12 CONECT C23 3 C22 C24 H13 CONECT C24 3 C23 C25 C26 CONECT C25 3 C20 C24 H14 CONECT C26 2 C24 N27 CONECT N27 1 C26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 N8 CONECT H6 1 N13 CONECT H7 1 C15 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C25 END HET 2VT 40 HETNAM 2VT N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-car HETNAM 2 2VT boxamide FORMUL 2VT C19 H14 N6 O1 RESIDUE 2VU 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 2 C5 N8 CONECT N8 1 C7 CONECT C9 4 C3 N10 H5 H6 CONECT N10 3 C9 C11 N14 CONECT C11 3 N10 C12 H7 CONECT C12 3 C11 C13 N15 CONECT C13 3 C12 N14 H8 CONECT N14 2 N10 C13 CONECT N15 3 C12 C16 H9 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 C19 N27 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H10 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 C23 C28 CONECT C23 3 C22 C24 H12 CONECT C24 3 C19 C23 N25 CONECT N25 3 C24 N27 H13 CONECT N27 2 C18 N25 CONECT C28 3 C22 C29 C33 CONECT C29 3 C28 N30 H14 CONECT N30 3 C29 N32 H15 CONECT N32 2 N30 C33 CONECT C33 3 C28 N32 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C13 CONECT H9 1 N15 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C23 CONECT H13 1 N25 CONECT H14 1 C29 CONECT H15 1 N30 CONECT H16 1 C33 END HET 2VU 47 HETNAM 2VU N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-y HETNAM 2 2VU l)-1H-indazole-3-carboxamide FORMUL 2VU C22 H16 N8 O1 RESIDUE 2VV 60 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H5 H6 H7 CONECT C4 4 N2 C5 H8 H9 CONECT C5 4 C4 C6 H10 H11 CONECT C6 4 C5 C8 N14 H12 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H13 CONECT C10 3 C9 C11 H14 CONECT C11 3 C10 C12 H15 CONECT C12 3 C11 C13 H16 CONECT C13 3 C8 C12 H17 CONECT N14 3 C6 C15 N18 CONECT C15 3 N14 C16 H18 CONECT C16 3 C15 C17 N19 CONECT C17 3 C16 N18 H19 CONECT N18 2 N14 C17 CONECT N19 3 C16 C20 H20 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 3 C20 C23 N31 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H21 CONECT C25 3 C24 C26 H22 CONECT C26 3 C25 C27 C32 CONECT C27 3 C26 C28 H23 CONECT C28 3 C23 C27 N29 CONECT N29 3 C28 N31 H24 CONECT N31 2 C22 N29 CONECT C32 3 C26 C33 C37 CONECT C33 3 C32 N34 H25 CONECT N34 3 C33 N36 H26 CONECT N36 2 N34 C37 CONECT C37 3 C32 N36 H27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 N19 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C27 CONECT H24 1 N29 CONECT H25 1 C33 CONECT H26 1 N34 CONECT H27 1 C37 END HET 2VV 60 HETNAM 2VV N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol HETNAM 2 2VV -4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide FORMUL 2VV C25 H26 N8 O1 RESIDUE 2VW 60 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H5 H6 H7 CONECT C4 4 N2 C5 H8 H9 CONECT C5 4 C4 C6 H10 H11 CONECT C6 4 C5 C8 N14 H12 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H13 CONECT C10 3 C9 C11 H14 CONECT C11 3 C10 C12 H15 CONECT C12 3 C11 C13 H16 CONECT C13 3 C8 C12 H17 CONECT N14 3 C6 C15 N18 CONECT C15 3 N14 C16 H18 CONECT C16 3 C15 C17 N19 CONECT C17 3 C16 N18 H19 CONECT N18 2 N14 C17 CONECT N19 3 C16 C20 H20 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 3 C20 C23 N31 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H21 CONECT C25 3 C24 C26 H22 CONECT C26 3 C25 C27 C32 CONECT C27 3 C26 C28 H23 CONECT C28 3 C23 C27 N29 CONECT N29 3 C28 N31 H24 CONECT N31 2 C22 N29 CONECT C32 3 C26 C33 C37 CONECT C33 3 C32 N34 H25 CONECT N34 3 C33 N36 H26 CONECT N36 2 N34 C37 CONECT C37 3 C32 N36 H27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 N19 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C27 CONECT H24 1 N29 CONECT H25 1 C33 CONECT H26 1 N34 CONECT H27 1 C37 END HET 2VW 60 HETNAM 2VW N-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol HETNAM 2 2VW -4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide FORMUL 2VW C25 H26 N8 O1 RESIDUE 2VX 49 CONECT N1 3 C2 C15 C29 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 F9 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C2 C6 F8 CONECT F8 1 C7 CONECT F9 1 C3 CONECT N10 3 C4 S11 H3 CONECT S11 4 N10 C12 O27 O28 CONECT C12 4 S11 C14 H4 H5 CONECT C13 4 C14 H6 H7 H8 CONECT C14 4 C12 C13 H9 H10 CONECT C15 3 N1 C16 C20 CONECT C16 3 C15 C17 H11 CONECT C17 3 C16 C18 H12 CONECT C18 3 C17 C19 N21 CONECT C19 3 C18 C20 C24 CONECT C20 3 C15 C19 H13 CONECT N21 2 C18 C22 CONECT C22 3 N21 N23 H14 CONECT N23 3 C22 C24 C25 CONECT C24 3 C19 N23 O26 CONECT C25 4 N23 H15 H16 H17 CONECT O26 1 C24 CONECT O27 1 S11 CONECT O28 1 S11 CONECT C29 4 N1 H18 H19 H20 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 N10 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C20 CONECT H14 1 C22 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C29 END HET 2VX 49 HETNAM 2VX N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroqui HETNAM 2 2VX nazolin-6-yl)amino]phenyl}propane-1-sulfonamide FORMUL 2VX C19 H20 F2 N4 O3 S1 RESIDUE 2VY 30 CONECT CM2 4 C2A H1 H2 H3 CONECT N4A 3 C4A H4 H5 CONECT CM4 4 C4 H6 H7 H8 CONECT O1 1 C6 CONECT C6 3 O1 C5 H10 CONECT C2 3 S1 C3 H12 CONECT S1 2 C2 C5 CONECT C5 3 C6 S1 C4 CONECT C4 3 CM4 C5 C3 CONECT C3 3 C2 C4 C7A CONECT C7A 4 C3 C5A H13 H14 CONECT C4A 3 N4A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 CM2 N3A N1A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A H15 CONECT C5A 3 C7A C4A C6A CONECT H1 1 CM2 CONECT H2 1 CM2 CONECT H3 1 CM2 CONECT H4 1 N4A CONECT H5 1 N4A CONECT H6 1 CM4 CONECT H7 1 CM4 CONECT H8 1 CM4 CONECT H10 1 C6 CONECT H12 1 C2 CONECT H13 1 C7A CONECT H14 1 C7A CONECT H15 1 C6A END HET 2VY 30 HETNAM 2VY 4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthio HETNAM 2 2VY phene-2-carbaldehyde FORMUL 2VY C12 H13 N3 O1 S1 RESIDUE 2VZ 47 CONECT C2' 4 C1' C7 H1 H2 CONECT C1' 4 C2' C18 H3 H4 CONECT C18 4 C1' C5 H5 H6 CONECT C5 3 C18 C4 C6 CONECT C4 3 C5 C3 H7 CONECT C3 3 C4 C6' C2 CONECT C6' 4 C3 H8 H9 H10 CONECT C2 3 C3 C1 H11 CONECT C1 3 C2 C6 H12 CONECT C6 3 C5 C1 C7 CONECT C7 3 C2' C6 C8 CONECT C8 3 C7 C9 H13 CONECT C9 3 C8 C19 C10 CONECT C19 4 C9 H14 H15 H16 CONECT C10 3 C9 C11 H17 CONECT C11 3 C10 C12 H18 CONECT C12 3 C11 C13 H19 CONECT C13 3 C12 C20 C14 CONECT C20 4 C13 H20 H21 H22 CONECT C14 3 C13 C15 H23 CONECT C15 3 C14 O1 O2 CONECT O1 2 C15 H24 CONECT O2 1 C15 CONECT H1 1 C2' CONECT H2 1 C2' CONECT H3 1 C1' CONECT H4 1 C1' CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C4 CONECT H8 1 C6' CONECT H9 1 C6' CONECT H10 1 C6' CONECT H11 1 C2 CONECT H12 1 C1 CONECT H13 1 C8 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C14 CONECT H24 1 O1 END HET 2VZ 47 HETNAM 2VZ (2E,4E,6Z,8E)-3,7-dimethyl-8-(6-methyl-3,4-dihydronapht HETNAM 2 2VZ halen-1(2H)-ylidene)octa-2,4,6-trienoic acid FORMUL 2VZ C21 H24 O2 RESIDUE 2W0 47 CONECT C5' 4 C4 H1 H2 H3 CONECT C4 3 C5' C3 C5 CONECT C3 3 C4 C2 H4 CONECT C2 3 C3 C1 H5 CONECT C1 3 C2 C6 H6 CONECT C6 3 C1 C5 C7 CONECT C5 3 C4 C6 C18 CONECT C18 4 C5 C1' H7 H8 CONECT C1' 4 C18 C2' H9 H10 CONECT C2' 4 C1' C7 H11 H12 CONECT C7 3 C6 C2' C8 CONECT C8 3 C7 C9 H13 CONECT C9 3 C8 C19 C10 CONECT C19 4 C9 H14 H15 H16 CONECT C10 3 C9 C11 H17 CONECT C11 3 C10 C12 H18 CONECT C12 3 C11 C13 H19 CONECT C13 3 C12 C20 C14 CONECT C20 4 C13 H20 H21 H22 CONECT C14 3 C13 C15 H23 CONECT C15 3 C14 O2 O1 CONECT O2 1 C15 CONECT O1 2 C15 H24 CONECT H1 1 C5' CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C1' CONECT H10 1 C1' CONECT H11 1 C2' CONECT H12 1 C2' CONECT H13 1 C8 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C14 CONECT H24 1 O1 END HET 2W0 47 HETNAM 2W0 (2E,4E,6Z,8E)-3,7-dimethyl-8-(5-methyl-3,4-dihydronapht HETNAM 2 2W0 halen-1(2H)-ylidene)octa-2,4,6-trienoic acid FORMUL 2W0 C21 H24 O2 RESIDUE 2W1 51 CONECT O01 1 C02 CONECT C02 3 O01 C03 C12 CONECT C03 3 C02 N04 N11 CONECT N04 3 C03 C05 H1 CONECT C05 3 N04 C06 C10 CONECT C06 3 C05 C07 H2 CONECT C07 3 C06 C08 H3 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C05 C09 N11 CONECT N11 2 C03 C10 CONECT C12 3 C02 C13 C30 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 O16 C29 CONECT O16 2 C15 C17 CONECT C17 3 O16 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H9 CONECT C20 3 C19 C21 H10 CONECT C21 3 C20 C22 H11 CONECT C22 3 C17 C21 C23 CONECT C23 4 C22 C24 C28 H12 CONECT C24 4 C23 C25 H13 H14 CONECT C25 4 C24 O26 H15 H16 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H17 H18 CONECT C28 4 C23 C27 H19 H20 CONECT C29 3 C15 C30 H21 CONECT C30 3 C12 C29 H22 CONECT H1 1 N04 CONECT H2 1 C06 CONECT H3 1 C07 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C30 END HET 2W1 51 HETNAM 2W1 1H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)py HETNAM 2 2W1 ridin-2-yl]oxy}phenyl)methanone FORMUL 2W1 C24 H21 N3 O3 RESIDUE 2W2 41 CONECT OXT 2 C H1 CONECT CAQ 3 CAK OAC OAF CONECT CAK 4 CAQ CAM H2 H3 CONECT CAM 4 CAK CAU H4 H5 CONECT CAU 4 CAM CAS N H6 CONECT OAC 1 CAQ CONECT OAF 2 CAQ H7 CONECT CAS 3 CAU OAH OAE CONECT OAH 2 CAS H8 CONECT OAE 1 CAS CONECT N 3 CAU CA H9 CONECT CA 4 N C CB H11 CONECT C 3 OXT CA O CONECT O 1 C CONECT CB 4 CA CG H12 H13 CONECT CG 4 CB CD H14 H15 CONECT CD 4 CG NE H16 H17 CONECT NE 3 CD CZ H18 CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ H19 H20 CONECT NH1 2 CZ H21 CONECT H1 1 OXT CONECT H2 1 CAK CONECT H3 1 CAK CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAU CONECT H7 1 OAF CONECT H8 1 OAH CONECT H9 1 N CONECT H11 1 CA CONECT H12 1 CB CONECT H13 1 CB CONECT H14 1 CG CONECT H15 1 CG CONECT H16 1 CD CONECT H17 1 CD CONECT H18 1 NE CONECT H19 1 NH2 CONECT H20 1 NH2 CONECT H21 1 NH1 END HET 2W2 41 HETSYN 2W2 Nopaline HETNAM 2W2 N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic ac HETNAM 2 2W2 id FORMUL 2W2 C11 H20 N4 O6 RESIDUE 2W3 63 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 3 C2 C4 N8 CONECT N6 2 C7 C5 CONECT C7 3 N6 C9 N8 CONECT C9 4 C7 C11 C15 H6 CONECT C11 4 C9 C12 H7 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C13 4 C12 C14 H11 H12 CONECT C14 4 C13 C15 H13 H14 CONECT C15 4 C9 C14 C17 H15 CONECT C20 4 C21 N19 H16 H17 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H18 CONECT C24 3 C23 C25 CL8 CONECT C32 3 C34 N30 O33 CONECT C34 3 C32 C35 C38 CONECT C35 3 C34 N36 O37 CONECT C4 3 C3 C5 H20 CONECT C5 3 N6 C4 C29 CONECT N8 2 C3 C7 CONECT C17 3 C15 O18 N19 CONECT O18 1 C17 CONECT N19 3 C20 C17 H21 CONECT C23 3 C22 C24 H22 CONECT C25 3 C24 C26 CL7 CONECT C26 3 C21 C25 H23 CONECT CL7 1 C25 CONECT CL8 1 C24 CONECT C29 3 C5 N30 N36 CONECT N30 3 C32 C29 H24 CONECT O33 1 C32 CONECT N36 2 C35 C29 CONECT O37 2 C35 H19 CONECT C38 3 C34 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H25 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C22 CONECT H20 1 C4 CONECT H21 1 N19 CONECT H22 1 C23 CONECT H23 1 C26 CONECT H24 1 N30 CONECT H25 1 N40 CONECT H26 1 N40 CONECT H19 1 O37 END HET 2W3 63 HETNAM 2W3 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cy HETNAM 2 2W3 clohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanyl HETNAM 3 2W3 idene-1H-pyrimidine-5-carboxamide FORMUL 2W3 C25 H26 Cl2 N6 O4 RESIDUE 2W4 56 CONECT N1 3 C10 C09 C11 CONECT C10 3 N1 N03 O02 CONECT C13 3 C12 C14 H1 CONECT C15 3 C14 C16 H2 CONECT C17 3 C24 C14 C18 CONECT C20 3 C19 O1 C23 CONECT C21 3 C22 O1 H3 CONECT C22 3 C21 C23 H4 CONECT C24 3 C17 C23 H5 CONECT O01 1 C01 CONECT C01 3 O01 C02 N01 CONECT C02 4 C01 C03 C04 H6 CONECT C03 4 C02 C04 H7 H8 CONECT C04 4 C02 C03 H9 H10 CONECT N01 3 C01 C05 C1 CONECT C05 4 N01 C06 H11 H12 CONECT C06 4 C05 C07 H13 H14 CONECT C07 4 C06 C08 C1 H15 CONECT C08 4 C07 C09 H16 H17 CONECT C09 3 N1 C08 N02 CONECT N02 2 C09 N03 CONECT N03 3 C10 N02 H18 CONECT O02 1 C10 CONECT C11 3 N1 C12 C16 CONECT C12 3 C13 C11 H19 CONECT C14 3 C13 C15 C17 CONECT C16 3 C15 C11 H20 CONECT C18 3 C17 C19 H21 CONECT C19 3 C20 C18 H22 CONECT O1 2 C20 C21 CONECT C23 3 C20 C22 C24 CONECT C1 4 N01 C07 H23 H24 CONECT H1 1 C13 CONECT H2 1 C15 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C24 CONECT H6 1 C02 CONECT H7 1 C03 CONECT H8 1 C03 CONECT H9 1 C04 CONECT H10 1 C04 CONECT H11 1 C05 CONECT H12 1 C05 CONECT H13 1 C06 CONECT H14 1 C06 CONECT H15 1 C07 CONECT H16 1 C08 CONECT H17 1 C08 CONECT H18 1 N03 CONECT H19 1 C12 CONECT H20 1 C16 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C1 CONECT H24 1 C1 END HET 2W4 56 HETNAM 2W4 4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropyl HETNAM 2 2W4 carbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-t HETNAM 3 2W4 riazol-3-one FORMUL 2W4 C25 H24 N4 O3 RESIDUE 2W5 51 CONECT C1 4 O2 H1 H2 H3 CONECT C3 3 O2 C4 N10 CONECT C7 4 O6 H4 H5 H6 CONECT C9 3 C11 N8 N10 CONECT C11 4 C9 C13 C17 H7 CONECT C13 4 C11 C14 H8 H9 CONECT C14 4 C13 C15 H10 H11 CONECT C15 4 C14 C16 H12 H13 CONECT C16 4 C15 C17 H14 H15 CONECT C19 3 C17 O20 N21 CONECT C22 4 N21 C23 H16 H17 CONECT C24 3 C23 C25 H18 CONECT C30 3 C23 C28 H19 CONECT O2 2 C1 C3 CONECT C4 3 C3 C5 H20 CONECT C5 3 C4 O6 N8 CONECT O6 2 C7 C5 CONECT N8 2 C9 C5 CONECT N10 2 C3 C9 CONECT C17 4 C11 C16 C19 H21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H22 CONECT C23 3 C22 C24 C30 CONECT C25 3 C24 C26 H23 CONECT C26 3 C25 CL7 C28 CONECT CL7 1 C26 CONECT C28 3 C30 C26 CL9 CONECT CL9 1 C28 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C11 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C24 CONECT H19 1 C30 CONECT H20 1 C4 CONECT H21 1 C17 CONECT H22 1 N21 CONECT H23 1 C25 END HET 2W5 51 HETNAM 2W5 (1R,2R)-N-(3,4-dichlorobenzyl)-2-(4,6-dimethoxypyrimidi HETNAM 2 2W5 n-2-yl)cyclohexanecarboxamide FORMUL 2W5 C20 H23 Cl2 N3 O3 RESIDUE 2W6 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C7 4 C3 C8 N13 H6 CONECT C8 4 C7 C9 H7 H8 CONECT C9 4 C8 N10 H9 H10 CONECT N10 3 C9 C11 C12 CONECT C11 4 N10 H12 H13 H14 CONECT C12 4 N10 H15 H16 H17 CONECT N13 3 C7 N14 C17 CONECT N14 2 N13 C15 CONECT C15 3 N14 C16 H18 CONECT C16 3 C15 C17 N18 CONECT C17 3 N13 C16 H19 CONECT N18 3 C16 C19 H20 CONECT C19 3 N18 O20 C21 CONECT O20 1 C19 CONECT C21 3 C19 C22 N25 CONECT C22 3 C21 C23 C29 CONECT C23 3 C22 N24 C26 CONECT N24 3 C23 N25 H21 CONECT N25 2 C21 N24 CONECT C26 4 C23 C27 H22 H23 CONECT C27 4 C26 C28 C30 C31 CONECT C28 4 C27 C29 H24 H25 CONECT C29 4 C22 C28 H26 H27 CONECT C30 4 C27 H28 H29 H30 CONECT C31 4 C27 H31 H32 H33 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 N18 CONECT H21 1 N24 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H28 1 C30 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 C31 END HET 2W6 63 HETNAM 2W6 N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol HETNAM 2 2W6 -4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-ca HETNAM 3 2W6 rboxamide FORMUL 2W6 C24 H32 N6 O1 RESIDUE 2W7 48 CONECT S2 2 C5 H1 CONECT C5 3 S2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C10 3 C5 C9 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C11 3 C10 O2 N3 CONECT O2 1 C11 CONECT N3 3 C11 C12 H3 CONECT C12 4 N3 C13 H122 H121 CONECT C13 3 C12 O3 N4 CONECT O3 1 C13 CONECT N4 3 C13 C14 H4 CONECT C14 4 N4 C18 C24 C26 CONECT C18 4 C14 C17 HZ12 HZ11 CONECT C17 4 C18 C19 C16 HY1 CONECT C19 4 C17 C23 HX22 HX21 CONECT C23 4 C19 C24 C25 HY3 CONECT C24 4 C14 C23 HZ21 HZ22 CONECT C25 4 C23 C20 HX31 HX32 CONECT C20 4 C25 C26 C16 HY2 CONECT C26 4 C14 C20 HZ32 HZ31 CONECT C16 4 C17 C20 HX12 HX11 CONECT H1 1 S2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H3 1 N3 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H4 1 N4 CONECT HZ12 1 C18 CONECT HZ11 1 C18 CONECT HY1 1 C17 CONECT HX22 1 C19 CONECT HX21 1 C19 CONECT HY3 1 C23 CONECT HZ21 1 C24 CONECT HZ22 1 C24 CONECT HX31 1 C25 CONECT HX32 1 C25 CONECT HY2 1 C20 CONECT HZ32 1 C26 CONECT HZ31 1 C26 CONECT HX12 1 C16 CONECT HX11 1 C16 END HET 2W7 48 HETNAM 2W7 N-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylam HETNAM 2 2W7 ino]ethyl}-2-sulfanylbenzamide FORMUL 2W7 C19 H24 N2 O2 S1 RESIDUE 2W8 33 CONECT C1 3 C2 C7 C19 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C5 H2 CONECT C5 3 C3 C6 H3 CONECT C6 3 C5 C7 C9 CONECT C7 3 C1 C6 H4 CONECT C9 4 C6 C10 H5 H6 CONECT C10 4 C9 C11 H7 H8 CONECT C11 3 C10 O12 O14 CONECT O12 2 C11 H9 CONECT O14 1 C11 CONECT C19 3 C1 C20 C30 CONECT C20 3 C19 C22 H10 CONECT C22 3 C20 C24 H11 CONECT C24 3 C22 C26 H12 CONECT C26 3 C24 N27 C30 CONECT N27 3 C26 O28 O29 CONECT O28 1 N27 CONECT O29 1 N27 CONECT C30 3 C19 C26 H13 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 O12 CONECT H10 1 C20 CONECT H11 1 C22 CONECT H12 1 C24 CONECT H13 1 C30 END HET 2W8 33 HETNAM 2W8 3-(3'-nitrobiphenyl-3-yl)propanoic acid FORMUL 2W8 C15 H13 N1 O4 RESIDUE 2W9 30 CONECT C1 3 C2 C16 C21 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C14 CONECT C4 4 C3 C7 H2 H3 CONECT C7 4 C4 C8 H4 H5 CONECT C8 3 C7 O9 O11 CONECT O9 2 C8 H6 CONECT O11 1 C8 CONECT C14 3 C3 C15 H7 CONECT C15 3 C14 C16 H8 CONECT C16 3 C1 C15 H9 CONECT C21 3 C1 O22 C29 CONECT O22 2 C21 C23 CONECT C23 3 O22 N24 C27 CONECT N24 3 C23 O25 O26 CONECT O25 1 N24 CONECT O26 1 N24 CONECT C27 3 C23 C29 H10 CONECT C29 3 C21 C27 H11 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 O9 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C27 CONECT H11 1 C29 END HET 2W9 30 HETNAM 2W9 3-[3-(5-nitrofuran-2-yl)phenyl]propanoic acid FORMUL 2W9 C13 H11 N1 O5 RESIDUE 2WA 110 CONECT CBE 4 CBD H1 H2 H3 CONECT CBD 4 CBE CBC H4 H5 CONECT CBC 4 CBD CBB H6 H7 CONECT CBB 4 CBC CBA H8 H9 CONECT CBA 4 CBB CAZ H10 H11 CONECT CAZ 4 CBA CAY H12 H13 CONECT CAY 4 CAZ CAX H14 H15 CONECT CAX 4 CAY CAW H16 H17 CONECT CAW 3 CAX CAV H18 CONECT CAV 3 CAW CAU H19 CONECT CAU 4 CAV CAT H20 H21 CONECT CAT 4 CAU CAS H22 H23 CONECT CAS 4 CAT CAR H24 H25 CONECT CAR 4 CAS CAQ H26 H27 CONECT CAQ 4 CAR CAP H28 H29 CONECT CAP 4 CAQ CAO H30 H31 CONECT CAO 4 CAP OAD OAN H32 CONECT OAD 2 CAO H33 CONECT OAN 2 CAO CAM CONECT CAM 4 OAN CAL CBI H34 CONECT CAL 4 CAM OAK H35 H36 CONECT OAK 2 CAL H37 CONECT CBI 4 CAM OBJ H38 H39 CONECT OBJ 2 CBI CBK CONECT CBK 4 OBJ OCC CBL H40 CONECT OCC 2 CBK H41 CONECT CBL 4 CBK CBM H42 H43 CONECT CBM 4 CBL CBN H44 H45 CONECT CBN 4 CBM CBO H46 H47 CONECT CBO 4 CBN CBP H48 H49 CONECT CBP 4 CBO CBQ H50 H51 CONECT CBQ 4 CBP CBR H52 H53 CONECT CBR 4 CBQ CBS H54 H55 CONECT CBS 4 CBR CBT H56 H57 CONECT CBT 4 CBS CBU H58 H59 CONECT CBU 4 CBT CBV H60 H61 CONECT CBV 4 CBU CBW H62 H63 CONECT CBW 4 CBV CBX H64 H65 CONECT CBX 4 CBW CBY H66 H67 CONECT CBY 4 CBX H68 H69 H70 CONECT H1 1 CBE CONECT H2 1 CBE CONECT H3 1 CBE CONECT H4 1 CBD CONECT H5 1 CBD CONECT H6 1 CBC CONECT H7 1 CBC CONECT H8 1 CBB CONECT H9 1 CBB CONECT H10 1 CBA CONECT H11 1 CBA CONECT H12 1 CAZ CONECT H13 1 CAZ CONECT H14 1 CAY CONECT H15 1 CAY CONECT H16 1 CAX CONECT H17 1 CAX CONECT H18 1 CAW CONECT H19 1 CAV CONECT H20 1 CAU CONECT H21 1 CAU CONECT H22 1 CAT CONECT H23 1 CAT CONECT H24 1 CAS CONECT H25 1 CAS CONECT H26 1 CAR CONECT H27 1 CAR CONECT H28 1 CAQ CONECT H29 1 CAQ CONECT H30 1 CAP CONECT H31 1 CAP CONECT H32 1 CAO CONECT H33 1 OAD CONECT H34 1 CAM CONECT H35 1 CAL CONECT H36 1 CAL CONECT H37 1 OAK CONECT H38 1 CBI CONECT H39 1 CBI CONECT H40 1 CBK CONECT H41 1 OCC CONECT H42 1 CBL CONECT H43 1 CBL CONECT H44 1 CBM CONECT H45 1 CBM CONECT H46 1 CBN CONECT H47 1 CBN CONECT H48 1 CBO CONECT H49 1 CBO CONECT H50 1 CBP CONECT H51 1 CBP CONECT H52 1 CBQ CONECT H53 1 CBQ CONECT H54 1 CBR CONECT H55 1 CBR CONECT H56 1 CBS CONECT H57 1 CBS CONECT H58 1 CBT CONECT H59 1 CBT CONECT H60 1 CBU CONECT H61 1 CBU CONECT H62 1 CBV CONECT H63 1 CBV CONECT H64 1 CBW CONECT H65 1 CBW CONECT H66 1 CBX CONECT H67 1 CBX CONECT H68 1 CBY CONECT H69 1 CBY CONECT H70 1 CBY END HET 2WA 110 HETNAM 2WA (1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl HETNAM 2 2WA ]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol FORMUL 2WA C35 H70 O5 RESIDUE 2WB 37 CONECT O1 2 C2 C22 CONECT C2 3 O1 C3 C20 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C7 H1 CONECT C7 3 C5 C8 H2 CONECT C8 3 C7 C9 H3 CONECT C9 3 C3 C8 H4 CONECT C13 4 C4 C14 H5 H6 CONECT C14 3 C13 O15 O17 CONECT O15 2 C14 H7 CONECT O17 1 C14 CONECT C20 3 C2 C21 H8 CONECT C21 3 C20 C22 H9 CONECT C22 3 O1 C21 C23 CONECT C23 3 C22 C24 C34 CONECT C24 3 C23 C26 H10 CONECT C26 3 C24 N27 C30 CONECT N27 3 C26 O28 O29 CONECT O28 1 N27 CONECT O29 1 N27 CONECT C30 3 C26 C32 H11 CONECT C32 3 C30 C34 H12 CONECT C34 3 C23 C32 H13 CONECT H1 1 C5 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 O15 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C24 CONECT H11 1 C30 CONECT H12 1 C32 CONECT H13 1 C34 END HET 2WB 37 HETNAM 2WB {2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid FORMUL 2WB C18 H13 N1 O5 RESIDUE 2WC 51 CONECT CAW 4 CAX CAV HAW1 HAW2 CONECT CAX 4 CAW CAY HAX1 HAX2 CONECT CAY 4 CAX CAZ HAY1 HAY2 CONECT CAZ 4 CAY CBA HAZ1 HAZ2 CONECT CBA 4 CAZ CAV HBA1 HBA2 CONECT CAV 4 CAW CBA CAU HAV CONECT CAU 4 CAV O6 HAU1 HAU2 CONECT O6 2 CAU C6 CONECT C6 3 O6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21N H22N CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 CONECT N9 2 C4 C8 CONECT C5 3 C6 C4 N7 CONECT N7 3 C5 C8 H7 CONECT C8 3 N9 N7 CAJ CONECT CAJ 3 C8 CAK CAO CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAQ CAO CONECT CAQ 3 CAN OAS OAR CONECT OAS 1 CAQ CONECT OAR 2 CAQ HAR CONECT CAO 3 CAJ CAN CAP CONECT CAP 4 CAO HAP1 HAP2 HAP3 CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAV 1 CAV CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H7 1 N7 CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAR 1 OAR CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAP3 1 CAP END HET 2WC 51 HETNAM 2WC 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-meth HETNAM 2 2WC yl-benzoic acid FORMUL 2WC C20 H23 N5 O3 RESIDUE 2WD 49 CONECT C1 4 C2 O11 H1 H2 CONECT C2 4 C1 C3 O21 H3 CONECT C3 4 C2 O31 H4 H5 CONECT O11 2 C1 H6 CONECT C21 4 O21 C22 O22 H7 CONECT O21 2 C2 C21 CONECT C22 4 C21 C23 H8 H9 CONECT O22 2 C21 H10 CONECT C23 4 C22 C24 H11 H12 CONECT C24 4 C23 C25 H13 H14 CONECT C25 4 C24 H15 H16 H17 CONECT C31 4 O31 C32 O32 H18 CONECT O31 2 C3 C31 CONECT C32 4 C31 C33 H19 H20 CONECT O32 2 C31 H21 CONECT C33 4 C32 C34 H22 H23 CONECT C34 4 C33 C35 H24 H25 CONECT C35 4 C34 C36 H26 H27 CONECT C36 4 C35 H28 H29 H30 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 O11 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 O22 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C31 CONECT H19 1 C32 CONECT H20 1 C32 CONECT H21 1 O32 CONECT H22 1 C33 CONECT H23 1 C33 CONECT H24 1 C34 CONECT H25 1 C34 CONECT H26 1 C35 CONECT H27 1 C35 CONECT H28 1 C36 CONECT H29 1 C36 CONECT H30 1 C36 END HET 2WD 49 HETNAM 2WD (1R)-1-{[(2S)-3-hydroxy-2-{[(1R)-1-hydroxypentyl]oxy}pr HETNAM 2 2WD opyl]oxy}hexan-1-ol FORMUL 2WD C14 H30 O5 RESIDUE 2WE 33 CONECT O2 1 C3 CONECT C3 3 O2 C4 N7 CONECT C4 3 C3 S5 C20 CONECT S5 3 C4 C6 H12 CONECT C6 3 S5 N7 C8 CONECT N7 2 C3 C6 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H1 CONECT C10 3 C9 N11 H2 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 N14 CONECT C13 3 C8 C12 H3 CONECT N14 3 C12 C15 H4 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C18 C19 H5 CONECT C18 4 C17 C19 H6 H7 CONECT C19 4 C17 C18 H8 H9 CONECT C20 3 C4 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 H10 H11 CONECT H1 1 C9 CONECT H2 1 C10 CONECT H3 1 C13 CONECT H4 1 N14 CONECT H5 1 C17 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 N22 CONECT H11 1 N22 CONECT H12 1 S5 END HET 2WE 33 HETNAM 2WE 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-oxo-4H HETNAM 2 2WE -1lambda~4~,3-thiazole-5-carboxamide FORMUL 2WE C13 H12 N4 O3 S1 RESIDUE 2WF 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H4 CONECT C8 3 C7 N9 H5 CONECT N9 2 C8 C10 CONECT C10 3 C5 N9 H6 CONECT C11 3 C3 C12 C16 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 N14 H8 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 N17 CONECT C16 3 C11 C15 H9 CONECT N17 3 C15 C18 H10 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 C22 H11 CONECT C21 4 C20 C22 H12 H13 CONECT C22 4 C20 C21 H14 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C16 CONECT H10 1 N17 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 END HET 2WF 37 HETNAM 2WF N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxa HETNAM 2 2WF mide FORMUL 2WF C18 H15 N3 O1 RESIDUE 2WG 38 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 N8 CONECT C4 3 C3 C5 C21 CONECT C5 3 C4 N6 H4 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 C9 CONECT N8 2 C3 C7 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 N12 H6 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 N15 CONECT C14 3 C9 C13 H7 CONECT N15 3 C13 C16 H8 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 C19 C20 H9 CONECT C19 4 C18 C20 H10 H11 CONECT C20 4 C18 C19 H12 H13 CONECT C21 3 C4 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 H14 H15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C5 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C14 CONECT H8 1 N15 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 N23 CONECT H15 1 N23 END HET 2WG 38 HETNAM 2WG 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methox HETNAM 2 2WG ypyrimidine-5-carboxamide FORMUL 2WG C15 H15 N5 O3 RESIDUE 2WH 55 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 N4 H6 H7 CONECT N4 3 C3 C5 C8 CONECT C5 3 N4 C6 H8 CONECT C6 3 C5 N7 C9 CONECT N7 2 C6 C8 CONECT C8 3 N4 N7 H9 CONECT C9 4 C6 C10 H10 H11 CONECT C10 4 C9 N11 H12 H13 CONECT N11 3 C10 C12 H14 CONECT C12 3 N11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 H15 CONECT C15 3 N14 N16 S23 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 C22 H18 CONECT C22 3 C17 C21 S23 CONECT S23 2 C15 C22 CONECT C24 3 C20 C25 C29 CONECT C25 3 C24 C26 H19 CONECT C26 3 C25 C27 O30 CONECT C27 3 C26 N28 H20 CONECT N28 2 C27 C29 CONECT C29 3 C24 N28 H21 CONECT O30 2 C26 C31 CONECT C31 4 O30 H22 H23 H24 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C5 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 N11 CONECT H15 1 N14 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C21 CONECT H19 1 C25 CONECT H20 1 C27 CONECT H21 1 C29 CONECT H22 1 C31 CONECT H23 1 C31 CONECT H24 1 C31 END HET 2WH 55 HETNAM 2WH 1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[ HETNAM 2 2WH 2-(1-propyl-1H-imidazol-4-yl)ethyl]urea FORMUL 2WH C22 H24 N6 O2 S1 RESIDUE 2WJ 30 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 N6 S13 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 C12 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C12 H7 CONECT C12 3 C7 C11 S13 CONECT S13 2 C5 C12 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H8 CONECT C16 3 C15 C17 H9 CONECT C17 3 C16 N18 H10 CONECT N18 2 C17 C19 CONECT C19 3 C14 N18 H11 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N4 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C19 END HET 2WJ 30 HETNAM 2WJ N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide FORMUL 2WJ C14 H11 N3 O1 S1 RESIDUE 2WK 38 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 N6 S13 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 C12 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C12 H7 CONECT C12 3 C7 C11 S13 CONECT S13 2 C5 C12 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H8 CONECT C16 3 C15 C17 O22 CONECT C17 3 C16 N18 O20 CONECT N18 2 C17 C19 CONECT C19 3 C14 N18 H9 CONECT O20 2 C17 C21 CONECT C21 4 O20 H10 H11 H12 CONECT O22 2 C16 C23 CONECT C23 4 O22 H13 H14 H15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N4 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C15 CONECT H9 1 C19 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C23 END HET 2WK 38 HETNAM 2WK N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl] HETNAM 2 2WK acetamide FORMUL 2WK C16 H15 N3 O3 S1 RESIDUE 2WL 48 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 H4 CONECT C1 3 C2 C6 N1 CONECT N1 3 C1 C10 C7 CONECT C10 4 N1 C9 H5 H6 CONECT C9 4 C10 N4 H7 H8 CONECT C7 4 N1 C8 H9 H10 CONECT C8 4 C7 N4 H11 H12 CONECT N4 3 C9 C8 C21 CONECT C21 3 N4 O1 C11 CONECT O1 1 C21 CONECT C11 3 C21 C20 N2 CONECT C20 3 C11 N3 H13 CONECT N2 2 C11 C12 CONECT C12 3 N2 N3 H14 CONECT N3 3 C20 C12 C13 CONECT C13 4 N3 C14 H15 H16 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H17 CONECT C19 3 C14 C18 H18 CONECT C18 3 C19 C17 H19 CONECT C17 3 C18 C16 H20 CONECT C16 3 C15 C17 H21 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C20 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C15 CONECT H18 1 C19 CONECT H19 1 C18 CONECT H20 1 C17 CONECT H21 1 C16 END HET 2WL 48 HETNAM 2WL (1-benzyl-1H-imidazol-4-yl)[4-(2-chlorophenyl)piperazin HETNAM 2 2WL -1-yl]methanone FORMUL 2WL C21 H21 Cl1 N4 O1 RESIDUE 2WM 122 CONECT CBF 4 CBE H1 H2 H3 CONECT CBE 4 CBF CBD H4 H5 CONECT CBD 4 CBE CBC H6 H7 CONECT CBC 4 CBD CBB H8 H9 CONECT CBB 4 CBC CBA H10 H11 CONECT CBA 4 CBB CAZ H12 H13 CONECT CAZ 4 CBA CAY H14 H15 CONECT CAY 4 CAZ CAX H16 H17 CONECT CAX 4 CAY CAW H18 H19 CONECT CAW 4 CAX CAV H20 H21 CONECT CAV 4 CAW CAU H22 H23 CONECT CAU 4 CAV CAT H24 H25 CONECT CAT 4 CAU CAS H26 H27 CONECT CAS 4 CAT CAR H28 H29 CONECT CAR 4 CAS CAQ H30 H31 CONECT CAQ 4 CAR CAP H32 H33 CONECT CAP 4 CAQ CAO H34 H35 CONECT CAO 4 CAP OAD OAN H36 CONECT OAD 2 CAO H37 CONECT OAN 2 CAO CAM CONECT CAM 4 OAN CAL CBI H38 CONECT CAL 4 CAM OAK H39 H40 CONECT OAK 2 CAL H41 CONECT CBI 4 CAM OBJ H42 H43 CONECT OBJ 2 CBI CBK CONECT CBK 4 OBJ OCC CBL H44 CONECT OCC 2 CBK H45 CONECT CBL 4 CBK CBM H46 H47 CONECT CBM 4 CBL CBN H48 H49 CONECT CBN 4 CBM CBO H50 H51 CONECT CBO 4 CBN CBP H52 H53 CONECT CBP 4 CBO CBQ H54 H55 CONECT CBQ 4 CBP CBR H56 H57 CONECT CBR 3 CBQ CBS H58 CONECT CBS 3 CBR CBT H59 CONECT CBT 4 CBS CBU H60 H61 CONECT CBU 4 CBT CBV H62 H63 CONECT CBV 4 CBU CBW H64 H65 CONECT CBW 4 CBV CBX H66 H67 CONECT CBX 4 CBW CBY H68 H69 CONECT CBY 4 CBX CBZ H70 H71 CONECT CBZ 4 CBY CCA H72 H73 CONECT CCA 4 CBZ CCB H74 H75 CONECT CCB 4 CCA H76 H77 H78 CONECT H1 1 CBF CONECT H2 1 CBF CONECT H3 1 CBF CONECT H4 1 CBE CONECT H5 1 CBE CONECT H6 1 CBD CONECT H7 1 CBD CONECT H8 1 CBC CONECT H9 1 CBC CONECT H10 1 CBB CONECT H11 1 CBB CONECT H12 1 CBA CONECT H13 1 CBA CONECT H14 1 CAZ CONECT H15 1 CAZ CONECT H16 1 CAY CONECT H17 1 CAY CONECT H18 1 CAX CONECT H19 1 CAX CONECT H20 1 CAW CONECT H21 1 CAW CONECT H22 1 CAV CONECT H23 1 CAV CONECT H24 1 CAU CONECT H25 1 CAU CONECT H26 1 CAT CONECT H27 1 CAT CONECT H28 1 CAS CONECT H29 1 CAS CONECT H30 1 CAR CONECT H31 1 CAR CONECT H32 1 CAQ CONECT H33 1 CAQ CONECT H34 1 CAP CONECT H35 1 CAP CONECT H36 1 CAO CONECT H37 1 OAD CONECT H38 1 CAM CONECT H39 1 CAL CONECT H40 1 CAL CONECT H41 1 OAK CONECT H42 1 CBI CONECT H43 1 CBI CONECT H44 1 CBK CONECT H45 1 OCC CONECT H46 1 CBL CONECT H47 1 CBL CONECT H48 1 CBM CONECT H49 1 CBM CONECT H50 1 CBN CONECT H51 1 CBN CONECT H52 1 CBO CONECT H53 1 CBO CONECT H54 1 CBP CONECT H55 1 CBP CONECT H56 1 CBQ CONECT H57 1 CBQ CONECT H58 1 CBR CONECT H59 1 CBS CONECT H60 1 CBT CONECT H61 1 CBT CONECT H62 1 CBU CONECT H63 1 CBU CONECT H64 1 CBV CONECT H65 1 CBV CONECT H66 1 CBW CONECT H67 1 CBW CONECT H68 1 CBX CONECT H69 1 CBX CONECT H70 1 CBY CONECT H71 1 CBY CONECT H72 1 CBZ CONECT H73 1 CBZ CONECT H74 1 CCA CONECT H75 1 CCA CONECT H76 1 CCB CONECT H77 1 CCB CONECT H78 1 CCB END HET 2WM 122 HETNAM 2WM (1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl] HETNAM 2 2WM oxy}propyl]oxy}octadec-8-en-1-ol FORMUL 2WM C39 H78 O5 RESIDUE 2WP 34 CONECT C1 4 O1 C2 O4 H1 CONECT O1 2 C1 H2 CONECT C2 4 C1 O2 C3 H3 CONECT O2 2 C2 H4 CONECT C3 4 C2 O3 C4 H5 CONECT O3 2 C3 H6 CONECT C4 4 C3 O4 CE H7 CONECT O4 2 C1 C4 CONECT CE 4 C4 SD H8 H9 CONECT N 3 CA H10 H11 CONECT CA 4 N CB C H13 CONECT CB 4 CA CG H14 H15 CONECT CG 4 CB SD H16 H17 CONECT SD 2 CE CG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H18 CONECT H1 1 C1 CONECT H2 1 O1 CONECT H3 1 C2 CONECT H4 1 O2 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C4 CONECT H8 1 CE CONECT H9 1 CE CONECT H10 1 N CONECT H11 1 N CONECT H13 1 CA CONECT H14 1 CB CONECT H15 1 CB CONECT H16 1 CG CONECT H17 1 CG CONECT H18 1 OXT END HET 2WP 34 HETNAM 2WP (2S)-2-amino-4-({[(2S,3S,4R,5S)-3,4,5-trihydroxytetrahy HETNAM 2 2WP drofuran-2-yl]methyl}sulfanyl)butanoic acid FORMUL 2WP C9 H17 N1 O6 S1 RESIDUE 2WQ 28 CONECT O1 2 C2 C9 CONECT C2 4 O1 C3 H1 H2 CONECT C3 3 C2 O4 O6 CONECT O4 2 C3 H3 CONECT O6 1 C3 CONECT C9 3 O1 C10 C27 CONECT C10 3 C9 C11 C21 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C15 H4 CONECT C15 4 N13 C17 H5 H6 CONECT C17 2 C15 C18 CONECT C18 2 C17 H7 CONECT C21 3 C10 C23 H8 CONECT C23 3 C21 C25 H9 CONECT C25 3 C23 F26 C27 CONECT F26 1 C25 CONECT C27 3 C9 C25 H10 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 O4 CONECT H4 1 N13 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C18 CONECT H8 1 C21 CONECT H9 1 C23 CONECT H10 1 C27 END HET 2WQ 28 HETNAM 2WQ [5-fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy]acetic aci HETNAM 2 2WQ d FORMUL 2WQ C12 H10 F1 N1 O4 RESIDUE 2WR 23 CONECT C1 3 C2 C14 O16 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 N4 O7 CONECT N4 3 C3 H1 H2 CONECT O7 1 C3 CONECT C8 3 C2 C10 H3 CONECT C10 3 C8 C12 H4 CONECT C12 3 C10 F13 C14 CONECT F13 1 C12 CONECT C14 3 C1 C12 H5 CONECT O16 2 C1 C17 CONECT C17 4 O16 C18 H6 H7 CONECT C18 3 C17 O19 O21 CONECT O19 2 C18 H8 CONECT O21 1 C18 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C14 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 O19 END HET 2WR 23 HETNAM 2WR (2-carbamoyl-5-fluorophenoxy)acetic acid FORMUL 2WR C9 H8 F1 N1 O4 RESIDUE 2WS 54 CONECT C01 4 C02 O06 H1 H2 CONECT C02 4 C01 C03 O28 H3 CONECT C03 4 C02 C04 O27 H4 CONECT C04 4 C03 C05 O26 H5 CONECT C05 4 C04 O06 O07 H6 CONECT O06 2 C01 C05 CONECT O07 2 C05 C08 CONECT C08 4 O07 C09 C13 H7 CONECT C09 4 C08 O10 H8 H9 CONECT O10 2 C09 C11 CONECT C11 4 O10 C12 O16 H10 CONECT C12 4 C11 C13 O15 H11 CONECT C13 4 C08 C12 O14 H12 CONECT O14 2 C13 H13 CONECT O15 2 C12 H14 CONECT O16 2 C11 C17 CONECT C17 4 O16 C18 C22 H15 CONECT C18 4 C17 O19 H16 H17 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 O25 H18 CONECT C21 4 C20 C22 O24 H19 CONECT C22 4 C17 C21 O23 H20 CONECT O23 2 C22 H21 CONECT O24 2 C21 H22 CONECT O25 2 C20 H23 CONECT O26 2 C04 H24 CONECT O27 2 C03 H25 CONECT O28 2 C02 H26 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C05 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 C09 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 O14 CONECT H14 1 O15 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 O23 CONECT H22 1 O24 CONECT H23 1 O25 CONECT H24 1 O26 CONECT H25 1 O27 CONECT H26 1 O28 END HET 2WS 54 HETNAM 2WS beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4) HETNAM 2 2WS -beta-D-xylopyranose FORMUL 2WS C15 H26 O13 RESIDUE 2WU 27 CONECT N1 3 C4 C3 H1 CONECT N3 2 C4 C6 CONECT C4 3 N1 N3 N2 CONECT C5 4 N2 H3 H4 H5 CONECT C6 3 N3 C7 C3 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C1 C9 CONECT C10 3 N4 N5 N6 CONECT C1 3 C8 C2 N6 CONECT C2 3 C1 C3 H7 CONECT C3 3 N1 C6 C2 CONECT N2 3 C4 C5 H8 CONECT C9 3 C8 O1 N4 CONECT O1 1 C9 CONECT N4 3 C10 C9 H9 CONECT N5 3 C10 H10 H11 CONECT N6 2 C10 C1 CONECT H1 1 N1 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C2 CONECT H8 1 N2 CONECT H9 1 N4 CONECT H10 1 N5 CONECT H11 1 N5 END HET 2WU 27 HETNAM 2WU 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]qu HETNAM 2 2WU inazolin-8-one FORMUL 2WU C10 H10 N6 O1 RESIDUE 2WW 24 CONECT C4 4 C2 H1 H2 H3 CONECT C5 4 C2 H4 H5 H6 CONECT C3 4 P11 N12 C1 H7 CONECT O11 2 P11 H8 CONECT P11 4 C3 O11 O12 O13 CONECT O12 2 P11 H9 CONECT O13 1 P11 CONECT N12 3 C3 H10 H11 CONECT C1 4 C3 C2 H13 H14 CONECT C2 4 C4 C5 C1 H15 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C3 CONECT H8 1 O11 CONECT H9 1 O12 CONECT H10 1 N12 CONECT H11 1 N12 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C2 END HET 2WW 24 HETNAM 2WW [(1S)-1-amino-3-methylbutyl]phosphonic acid FORMUL 2WW C5 H14 N1 O3 P1 RESIDUE 2X0 28 CONECT C6 4 C8 C1 H1 H2 CONECT C8 3 C6 C17 C21 CONECT C3 4 P11 N10 C1 H3 CONECT O11 1 P11 CONECT P11 4 C3 O11 O12 O13 CONECT O12 2 P11 H4 CONECT O13 2 P11 H5 CONECT N10 3 C3 H6 H7 CONECT C1 4 C6 C3 H9 H10 CONECT C17 3 C8 C18 H11 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 H14 CONECT C21 3 C8 C20 H15 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C3 CONECT H4 1 O12 CONECT H5 1 O13 CONECT H6 1 N10 CONECT H7 1 N10 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C21 END HET 2X0 28 HETNAM 2X0 [(1R)-1-amino-3-phenylpropyl]phosphonic acid FORMUL 2X0 C9 H14 N1 O3 P1 RESIDUE 2X1 38 CONECT C1 3 N3 N4 O7 CONECT C2 3 C5 N6 N11 CONECT N3 3 C1 C8 H1 CONECT N4 3 C1 C12 H2 CONECT C5 3 C2 C9 C10 CONECT N6 3 C2 H3 H4 CONECT O7 1 C1 CONECT C8 3 N3 C13 C19 CONECT C9 3 C5 C14 H5 CONECT C10 3 C5 C15 H6 CONECT N11 2 C2 H7 CONECT C12 3 N4 C14 C15 CONECT C13 3 C8 C16 H8 CONECT C14 3 C9 C12 H9 CONECT C15 3 C10 C12 H10 CONECT C16 3 C13 C20 C21 CONECT N17 3 C20 H11 H12 CONECT C18 3 C19 C21 H14 CONECT C19 3 C8 C18 H15 CONECT C20 4 C16 N17 H16 H17 CONECT C21 3 C16 C18 H18 CONECT H1 1 N3 CONECT H2 1 N4 CONECT H3 1 N6 CONECT H4 1 N6 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 N11 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 N17 CONECT H12 1 N17 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C21 END HET 2X1 38 HETNAM 2X1 4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarbo HETNAM 2 2X1 ximidamide FORMUL 2X1 C15 H17 N5 O1 RESIDUE 2X4 44 CONECT C1 4 O2 C6 H1 H2 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3 H4 CONECT C4 4 C3 C5 O7 H5 CONECT C5 4 C4 C6 C10 H6 CONECT C6 4 C1 C5 H7 H8 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C11 CONECT C9 3 C8 C10 C14 CONECT C10 4 C5 C9 N15 C18 CONECT C11 3 C8 C12 H9 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 C19 CONECT C14 3 C9 C13 H11 CONECT N15 2 C10 C16 CONECT C16 3 N15 O17 N25 CONECT O17 2 C16 C18 CONECT C18 4 C10 O17 H12 H13 CONECT C19 3 C13 C20 C24 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C22 CL1 CONECT C22 3 C21 N23 H15 CONECT N23 2 C22 C24 CONECT C24 3 C19 N23 H16 CONECT N25 3 C16 H17 H18 CONECT CL1 1 C21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C14 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C20 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 N25 CONECT H18 1 N25 END HET 2X4 44 HETNAM 2X4 (4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a HETNAM 2 2X4 '-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]ch HETNAM 3 2X4 romen]-2-amine FORMUL 2X4 C19 H18 Cl1 N3 O3 RESIDUE 2X5 44 CONECT C1 4 O2 C6 H1 H2 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3 H4 CONECT C4 4 C3 C5 O7 H5 CONECT C5 4 C4 C6 C10 H6 CONECT C6 4 C1 C5 H7 H8 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C11 CONECT C9 3 C8 C10 C14 CONECT C10 4 C5 C9 N15 C18 CONECT C11 3 C8 C12 H9 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 C19 CONECT C14 3 C9 C13 H11 CONECT N15 2 C10 C16 CONECT C16 3 N15 O17 N25 CONECT O17 2 C16 C18 CONECT C18 4 C10 O17 H12 H13 CONECT C19 3 C13 C20 C24 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C22 CL1 CONECT C22 3 C21 N23 H15 CONECT N23 2 C22 C24 CONECT C24 3 C19 N23 H16 CONECT N25 3 C16 H17 H18 CONECT CL1 1 C21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C14 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C20 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 N25 CONECT H18 1 N25 END HET 2X5 44 HETNAM 2X5 (4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a HETNAM 2 2X5 '-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]ch HETNAM 3 2X5 romen]-2-amine FORMUL 2X5 C19 H18 Cl1 N3 O3 RESIDUE 2X6 52 CONECT C1 4 C2 C H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C11 3 N2 N3 H7 CONECT C12 3 C9 N6 N4 CONECT C13 3 C14 C18 N4 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 H10 CONECT C17 3 C16 C18 C20 CONECT C18 3 C13 C17 N5 CONECT C19 3 C20 N5 H11 CONECT C20 3 C17 C19 H12 CONECT O 1 C10 CONECT C10 3 O N2 C9 CONECT N2 3 C11 C10 H13 CONECT N3 2 C11 C8 CONECT C8 3 N3 C7 C9 CONECT C7 3 C8 C6 H14 CONECT C9 3 C12 C10 C8 CONECT N6 2 C12 C6 CONECT C6 3 C7 N6 N1 CONECT N1 3 C6 C5 H15 CONECT C5 4 N1 C4 C H16 CONECT C4 4 C3 C5 H17 H18 CONECT C 4 C1 C5 N H19 CONECT N 3 C H20 H21 CONECT N4 3 C12 C13 H23 CONECT N5 3 C18 C19 H24 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C11 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 N2 CONECT H14 1 C7 CONECT H15 1 N1 CONECT H16 1 C5 CONECT H17 1 C4 CONECT H18 1 C4 CONECT H19 1 C CONECT H20 1 N CONECT H21 1 N CONECT H23 1 N4 CONECT H24 1 N5 END HET 2X6 52 HETNAM 2X6 7-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylam HETNAM 2 2X6 ino)pyrido[4,3-d]pyrimidin-4(3H)-one FORMUL 2X6 C21 H23 N7 O1 RESIDUE 2X7 14 CONECT O1 1 C1 CONECT C1 3 O1 C2 O2 CONECT C2 3 C1 N C3 CONECT N 2 C2 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 O2 H5 CONECT O2 2 C1 C6 CONECT H1 1 N CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 END HET 2X7 14 HETSYN 2X7 (4Z,6Z)-3-iminooxepin-2(3H)-one HETNAM 2X7 (3E)-3-iminooxepin-2(3H)-one FORMUL 2X7 C6 H5 N1 O2 RESIDUE 2X9 38 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C5 N8 CONECT C3 3 C6 C7 C12 CONECT F4 1 C33 CONECT C5 3 C2 C6 C9 CONECT C6 3 C3 C5 H4 CONECT C7 3 C3 N8 C11 CONECT N8 2 C2 C7 CONECT C9 4 C5 C20 H5 H6 CONECT C11 4 C7 H7 H8 H9 CONECT C12 4 C3 C28 H10 H11 CONECT F13 1 C36 CONECT C20 3 C9 O23 O24 CONECT O23 2 C20 H12 CONECT O24 1 C20 CONECT C28 3 C12 N29 S30 CONECT N29 2 C28 C35 CONECT S30 2 C28 C32 CONECT C32 3 S30 C34 C35 CONECT C33 3 F4 C36 C37 CONECT C34 3 C32 C37 F38 CONECT C35 3 N29 C32 C36 CONECT C36 3 F13 C33 C35 CONECT C37 3 C33 C34 H13 CONECT F38 1 C34 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 O23 CONECT H13 1 C37 END HET 2X9 38 HETNAM 2X9 {2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl HETNAM 2 2X9 )methyl]pyridin-3-yl}acetic acid FORMUL 2X9 C17 H13 F3 N2 O2 S1 RESIDUE 2XA 47 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1C HB2C CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT SG 2 CB CAZ CONECT CAM 3 CAG CAV HAM CONECT CAG 3 CAM CAD HAG CONECT CAD 3 CAG CAH CL CONECT CAH 3 CAD CAN HAH CONECT CAN 3 CAH CAV HAN CONECT CAV 3 CAM CAN CAZ CONECT CAF 3 CAL CAK HAF CONECT CAL 3 CAF CAR HAL CONECT CAR 3 CAL CAX HAR CONECT CAX 3 CAR CAQ HAX CONECT CAQ 3 CAX CAK HAQ CONECT CAK 3 CAF CAQ CAZ CONECT CAE 3 CAJ CAI HAE CONECT CAJ 3 CAE CAP HAJ CONECT CAP 3 CAJ CAW HAP CONECT CAW 3 CAP CAO HAW CONECT CAO 3 CAW CAI HAO CONECT CAI 3 CAE CAO CAZ CONECT CL 1 CAD CONECT CAZ 4 SG CAV CAK CAI CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAN 1 CAN CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAX 1 CAX CONECT HAQ 1 CAQ CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAW 1 CAW CONECT HAO 1 CAO END HET 2XA 47 HETNAM 2XA (2R)-2-AMINO-3-[(4-CHLOROPHENYL)-DIPHENYL-METHYL]SULFAN HETNAM 2 2XA YL-PROPANOIC ACID FORMUL 2XA C22 H20 Cl1 N1 O2 S1 RESIDUE 2XB 49 CONECT OE1 2 CT4 H1 CONECT CT4 3 OE1 OE2 CT3 CONECT OE2 1 CT4 CONECT CT3 4 CT4 CT2 H2 H18 CONECT CT2 4 CT3 CT1 H3 H19 CONECT CT1 4 CT2 CT5 NT1 H4 CONECT CT5 3 CT1 OT1 OXT CONECT OT1 1 CT5 CONECT OXT 2 CT5 H5 CONECT NT1 3 CT1 CAV H6 CONECT CAV 3 NT1 OAD CAY CONECT OAD 1 CAV CONECT CAY 3 CAV CAJ CAK CONECT CAJ 3 CAY CAH H7 CONECT CAH 3 CAJ CAX H8 CONECT CAK 3 CAY CAI H9 CONECT CAI 3 CAK CAX H10 CONECT CAX 3 CAH CAI CAO CONECT CAO 4 CAX CAZ H11 H12 CONECT CAZ 3 CAO CBC CAL CONECT CBC 3 CAZ CBA CBB CONECT CBA 3 CBC OAE NAS CONECT OAE 2 CBA H20 CONECT NAS 2 CBA CAW CONECT CAW 3 NAS NAA NAP CONECT NAA 3 CAW H14 H15 CONECT NAP 2 CAW CBB CONECT CBB 3 CBC NAP NAR CONECT NAR 3 CBB CAL H16 CONECT CAL 3 CAZ NAR H17 CONECT H1 1 OE1 CONECT H2 1 CT3 CONECT H3 1 CT2 CONECT H4 1 CT1 CONECT H5 1 OXT CONECT H6 1 NT1 CONECT H7 1 CAJ CONECT H8 1 CAH CONECT H9 1 CAK CONECT H10 1 CAI CONECT H11 1 CAO CONECT H12 1 CAO CONECT H14 1 NAA CONECT H15 1 NAA CONECT H16 1 NAR CONECT H17 1 CAL CONECT H18 1 CT3 CONECT H19 1 CT2 CONECT H20 1 OAE END HET 2XB 49 HETNAM 2XB N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-y HETNAM 2 2XB l)methyl]benzoyl}-L-glutamic acid FORMUL 2XB C19 H19 N5 O6 RESIDUE 2XC 44 CONECT CAS 3 CAT CAR H1 CONECT CAT 3 CAS CAU H2 CONECT CAU 3 CAT CAV H3 CONECT CAV 3 CAU CAW H4 CONECT CAW 3 CAV CAR H5 CONECT CAR 3 CAS CAW CAP CONECT CAP 4 CAR CAQ CAO H6 CONECT CAQ 4 CAP NAL H7 H8 CONECT CAO 4 CAP CAN H9 H10 CONECT CAN 4 CAO CAM H11 H12 CONECT CAM 4 CAN NAL H13 H14 CONECT NAL 3 CAQ CAM CAK CONECT CAK 3 NAL CAI H15 CONECT CAI 3 CAK CAH H16 CONECT CAH 3 CAI OAJ CAE CONECT OAJ 1 CAH CONECT CAE 3 CAH CAD CAF CONECT CAD 3 CAE CAC H17 CONECT CAC 3 CAD CAB H18 CONECT CAB 3 CAC CAA H19 CONECT CAA 3 CAB CAF H20 CONECT CAF 3 CAE CAA OAG CONECT OAG 2 CAF H21 CONECT H1 1 CAS CONECT H2 1 CAT CONECT H3 1 CAU CONECT H4 1 CAV CONECT H5 1 CAW CONECT H6 1 CAP CONECT H7 1 CAQ CONECT H8 1 CAQ CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 CAK CONECT H16 1 CAI CONECT H17 1 CAD CONECT H18 1 CAC CONECT H19 1 CAB CONECT H20 1 CAA CONECT H21 1 OAG END HET 2XC 44 HETNAM 2XC (2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl HETNAM 2 2XC ]prop-2-en-1-one FORMUL 2XC C20 H21 N1 O2 RESIDUE 2XD 35 CONECT C4 3 C5 C3 H1 CONECT C14 4 C13 N H2 H3 CONECT C5 3 C4 C6 C CONECT C6 3 C5 C7 O1 CONECT C11 3 C10 C12 C13 CONECT C7 3 C6 C8 H4 CONECT C8 3 C7 N H5 CONECT C9 4 C10 N H6 H7 CONECT C10 4 C11 C9 H8 H9 CONECT C12 3 C11 N1 H10 CONECT C13 3 C14 C11 N2 CONECT N1 3 C12 N2 H11 CONECT N2 2 C13 N1 CONECT C3 3 C4 C2 H12 CONECT O1 1 C6 CONECT C2 3 C3 C1 H13 CONECT C1 3 C2 C H14 CONECT C 3 C5 C1 O CONECT O 2 C H15 CONECT N 3 C14 C8 C9 CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 N1 CONECT H12 1 C3 CONECT H13 1 C2 CONECT H14 1 C1 CONECT H15 1 O END HET 2XD 35 HETNAM 2XD (2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyraz HETNAM 2 2XD olo[3,4-c]pyridin-6-yl)prop-2-en-1-one FORMUL 2XD C15 H15 N3 O2 RESIDUE 2XE 13 CONECT SAH 2 CAM H1 CONECT CAI 3 BR CAK CAO CONECT BR 1 CAI CONECT CAK 3 CAI CAL H2 CONECT CAL 3 CAK CAM H3 CONECT CAM 3 SAH CAL CAN CONECT CAN 3 CAM CAO H4 CONECT CAO 3 CAI CAN H5 CONECT H1 1 SAH CONECT H2 1 CAK CONECT H3 1 CAL CONECT H4 1 CAN CONECT H5 1 CAO END HET 2XE 13 HETNAM 2XE 4-bromobenzenethiol FORMUL 2XE C6 H5 Br1 S1 RESIDUE 2XF 58 CONECT C1 4 C2 C6 N10 H1 CONECT C2 4 C1 N3 H2 H3 CONECT N3 3 C2 C4 H4 CONECT C4 4 N3 C5 H6 H7 CONECT C5 4 C4 C6 C7 H8 CONECT C6 4 C1 C5 H9 H10 CONECT C7 3 C5 N8 O9 CONECT N8 3 C7 C11 C12 CONECT O9 1 C7 CONECT N10 3 C1 C23 H11 CONECT C11 4 N8 C13 C14 H12 CONECT C12 4 N8 C15 H13 H14 CONECT C13 4 C11 C14 H15 H16 CONECT C14 4 C11 C13 H17 H18 CONECT C15 3 C12 C16 C20 CONECT C16 3 C15 C17 H19 CONECT C17 3 C16 C18 H20 CONECT C18 3 C17 C19 H21 CONECT C19 3 C18 C20 CL2 CONECT C20 3 C15 C19 CL1 CONECT CL1 1 C20 CONECT CL2 1 C19 CONECT C23 3 N10 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 C26 CONECT C26 4 O25 C27 C28 C29 CONECT C27 4 C26 H22 H23 H24 CONECT C28 4 C26 H25 H26 H27 CONECT C29 4 C26 H28 H29 H30 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 N3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 N10 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C28 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 C29 END HET 2XF 58 HETNAM 2XF tert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)c HETNAM 2 2XF arbamoyl]piperidin-3-yl}carbamate FORMUL 2XF C21 H29 Cl2 N3 O3 RESIDUE 2XG 13 CONECT SAG 2 CAM H1 CONECT CAH 3 FAI CAJ CAO CONECT FAI 1 CAH CONECT CAJ 3 CAH FAK CAL CONECT FAK 1 CAJ CONECT CAL 3 CAJ CAM H2 CONECT CAM 3 SAG CAL CAN CONECT CAN 3 CAM CAO H3 CONECT CAO 3 CAH CAN H4 CONECT H1 1 SAG CONECT H2 1 CAL CONECT H3 1 CAN CONECT H4 1 CAO END HET 2XG 13 HETNAM 2XG 3,4-difluorobenzenethiol FORMUL 2XG C6 H4 F2 S1 RESIDUE 2XH 19 CONECT C14 3 C5 C13 H1 CONECT C5 3 C14 C6 H2 CONECT C6 3 C5 C11 H3 CONECT C11 3 C6 C7 C12 CONECT C7 3 C11 C8 H4 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C12 SAH CONECT C12 3 C11 C10 C13 CONECT C13 3 C14 C12 H7 CONECT SAH 2 C10 H8 CONECT H1 1 C14 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C13 CONECT H8 1 SAH END HET 2XH 19 HETNAM 2XH naphthalene-1-thiol FORMUL 2XH C10 H8 S1 RESIDUE 2XJ 61 CONECT CAC 4 CBF H1 H2 H3 CONECT CBF 4 CAC CAD OAG CAN CONECT CAD 4 CBF H4 H5 H6 CONECT OAG 2 CBF H7 CONECT CAN 4 CBF OAT H8 H9 CONECT OAT 2 CAN CBB CONECT CBB 3 OAT CAK CBA CONECT CAK 3 CBB CAY H10 CONECT CBA 3 CBB OAS CAI CONECT OAS 2 CBA CAB CONECT CAB 4 OAS H11 H12 H13 CONECT CAI 3 CBA CAH H14 CONECT CAH 3 CAI CAY H15 CONECT CAY 3 CAK CAH CBE CONECT CBE 3 CAY NAR SAV CONECT NAR 2 CBE CBC CONECT SAV 2 CBE CBD CONECT CBD 3 SAV CAM CBC CONECT CAM 4 CBD CAL H16 H17 CONECT CAL 4 CAM CAA H18 H19 CONECT CAA 4 CAL H20 H21 H22 CONECT CBC 3 NAR CBD CAO CONECT CAO 4 CBC SAU H23 H24 CONECT SAU 2 CAO C4 CONECT C4 3 SAU C5 N3 CONECT C5 3 C4 C6 H25 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAF N1 CONECT NAF 3 C2 H26 H27 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAE CONECT NAE 3 C6 H28 H29 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 CAD CONECT H7 1 OAG CONECT H8 1 CAN CONECT H9 1 CAN CONECT H10 1 CAK CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAB CONECT H14 1 CAI CONECT H15 1 CAH CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 CAL CONECT H19 1 CAL CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAO CONECT H24 1 CAO CONECT H25 1 C5 CONECT H26 1 NAF CONECT H27 1 NAF CONECT H28 1 NAE CONECT H29 1 NAE END HET 2XJ 61 HETSYN 2XJ 1-[5-(4-{[(2,6-diaminopyrimidin-4-yl)sulfanyl]methyl}-5 HETSYN 2 2XJ -propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpro HETSYN 3 2XJ pan-2-ol HETNAM 2XJ 1-(5-(4-(((2,6-diaminopyrimidin-4-yl)thio)methyl)-5-pro HETNAM 2 2XJ pylthiazol-2-yl)-2-methoxyphenoxy)-2-methylpropan-2-ol FORMUL 2XJ C22 H29 N5 O3 S2 RESIDUE 2XK 38 CONECT C10 3 C09 C11 H1 CONECT C15 3 C08 C14 H2 CONECT C17 3 C05 C18 N22 CONECT C21 4 O20 H3 H4 H5 CONECT C01 4 O02 H6 H7 H8 CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C19 CONECT C04 3 C03 C05 H9 CONECT C05 3 C17 C04 C06 CONECT C06 4 C05 C07 H10 H11 CONECT C07 3 C06 C08 O16 CONECT C08 3 C15 C07 C09 CONECT C09 3 C10 C08 H12 CONECT C11 3 C10 C12 C14 CONECT C12 2 C11 N13 CONECT N13 1 C12 CONECT C14 3 C15 C11 H13 CONECT O16 1 C07 CONECT C18 3 C17 C19 H14 CONECT C19 3 C03 C18 O20 CONECT O20 2 C21 C19 CONECT N22 3 C17 O23 O24 CONECT O23 1 N22 CONECT O24 1 N22 CONECT H1 1 C10 CONECT H2 1 C15 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 C01 CONECT H7 1 C01 CONECT H8 1 C01 CONECT H9 1 C04 CONECT H10 1 C06 CONECT H11 1 C06 CONECT H12 1 C09 CONECT H13 1 C14 CONECT H14 1 C18 END HET 2XK 38 HETNAM 2XK 4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile FORMUL 2XK C17 H14 N2 O5 RESIDUE 2XL 48 CONECT CAB 4 OAP H1 H2 H3 CONECT OAP 2 CAB CAX CONECT CAX 3 OAP CAU CAG CONECT CAU 3 CAX CAI OAE CONECT CAI 3 CAU CAV H4 CONECT OAE 2 CAU H5 CONECT CAG 3 CAX CAF H6 CONECT CAF 3 CAG CAV H7 CONECT CAV 3 CAI CAF CBA CONECT CBA 3 CAV NAO SAR CONECT NAO 2 CBA CAY CONECT SAR 2 CBA CAZ CONECT CAZ 3 SAR CAK CAY CONECT CAK 4 CAZ CAJ H8 H9 CONECT CAJ 4 CAK CAA H10 H11 CONECT CAA 4 CAJ H12 H13 H14 CONECT CAY 3 NAO CAZ CAL CONECT CAL 4 CAY SAQ H15 H16 CONECT SAQ 2 CAL C2 CONECT C2 3 SAQ N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 H17 H18 CONECT C5 3 C6 C4 H19 CONECT C4 3 N3 C5 NAD CONECT NAD 3 C4 H20 H21 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAI CONECT H5 1 OAE CONECT H6 1 CAG CONECT H7 1 CAF CONECT H8 1 CAK CONECT H9 1 CAK CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAL CONECT H16 1 CAL CONECT H17 1 NAC CONECT H18 1 NAC CONECT H19 1 C5 CONECT H20 1 NAD CONECT H21 1 NAD END HET 2XL 48 HETSYN 2XL 5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-pr HETSYN 2 2XL opyl-1,3-thiazol-2-yl)-2-methoxyphenol HETNAM 2XL 5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propyl HETNAM 2 2XL thiazol-2-yl)-2-methoxyphenol FORMUL 2XL C18 H21 N5 O2 S2 RESIDUE 2XM 59 CONECT OAE 2 CAL H1 CONECT CAL 4 OAE CAN H2 H3 CONECT CAN 4 CAL OAU H4 H5 CONECT OAU 2 CAN CBC CONECT CBC 3 OAU CAI CBB CONECT CAI 3 CBC CAZ H6 CONECT CBB 3 CBC OAT CAG CONECT OAT 2 CBB CAM CONECT CAM 4 OAT CAK H7 H8 CONECT CAK 4 CAM OAD H9 H10 CONECT OAD 2 CAK H11 CONECT CAG 3 CBB CAF H12 CONECT CAF 3 CAG CAZ H13 CONECT CAZ 3 CAI CAF CBF CONECT CBF 3 CAZ NAS SAW CONECT NAS 2 CBF CBD CONECT SAW 2 CBF CBE CONECT CBE 3 SAW CAO CBD CONECT CAO 4 CBE CAJ H14 H15 CONECT CAJ 4 CAO CAA H16 H17 CONECT CAA 4 CAJ H18 H19 H20 CONECT CBD 3 NAS CBE CAP CONECT CAP 4 CBD SAV H21 H22 CONECT SAV 2 CAP C2 CONECT C2 3 SAV N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAB C5 CONECT NAB 3 C6 H23 H24 CONECT C5 3 C6 C4 H25 CONECT C4 3 N3 C5 NAC CONECT NAC 3 C4 H26 H27 CONECT H1 1 OAE CONECT H2 1 CAL CONECT H3 1 CAL CONECT H4 1 CAN CONECT H5 1 CAN CONECT H6 1 CAI CONECT H7 1 CAM CONECT H8 1 CAM CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 OAD CONECT H12 1 CAG CONECT H13 1 CAF CONECT H14 1 CAO CONECT H15 1 CAO CONECT H16 1 CAJ CONECT H17 1 CAJ CONECT H18 1 CAA CONECT H19 1 CAA CONECT H20 1 CAA CONECT H21 1 CAP CONECT H22 1 CAP CONECT H23 1 NAB CONECT H24 1 NAB CONECT H25 1 C5 CONECT H26 1 NAC CONECT H27 1 NAC END HET 2XM 59 HETSYN 2XM 2,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methy HETSYN 2 2XM l}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)} HETSYN 3 2XM diethanol HETNAM 2XM 2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5 HETNAM 2 2XM -propylthiazol-2-yl)-1,2-phenylene)bis(oxy))bis(ethan-1 HETNAM 3 2XM -ol) FORMUL 2XM C21 H27 N5 O4 S2 RESIDUE 2XN 59 CONECT CAD 4 SBG H1 H2 H3 CONECT SBG 4 CAD OAG OAH NAR CONECT OAG 1 SBG CONECT OAH 1 SBG CONECT NAR 3 SBG CAM H4 CONECT CAM 4 NAR CAN H5 H6 CONECT CAN 4 CAM OAT H7 H8 CONECT OAT 2 CAN CBC CONECT CBC 3 OAT CAL CBB CONECT CAL 3 CBC CAY H9 CONECT CBB 3 CBC OAS CAJ CONECT OAS 2 CBB CAA CONECT CAA 4 OAS H10 H11 H12 CONECT CAJ 3 CBB CAI H13 CONECT CAI 3 CAJ CAY H14 CONECT CAY 3 CAL CAI CBD CONECT CBD 3 CAY NAQ SAV CONECT NAQ 2 CBD CBE CONECT SAV 2 CBD CAZ CONECT CAZ 3 SAV CAB CBE CONECT CAB 4 CAZ H15 H16 H17 CONECT CBE 3 NAQ CAZ CBF CONECT CBF 4 CBE CAC SAU H18 CONECT CAC 4 CBF H19 H20 H21 CONECT SAU 2 CBF C2 CONECT C2 3 SAU N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAE C5 CONECT NAE 3 C6 H22 H23 CONECT C5 3 C6 C4 H24 CONECT C4 3 N3 C5 NAF CONECT NAF 3 C4 H25 H26 CONECT H1 1 CAD CONECT H2 1 CAD CONECT H3 1 CAD CONECT H4 1 NAR CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 CAL CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAJ CONECT H14 1 CAI CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CBF CONECT H19 1 CAC CONECT H20 1 CAC CONECT H21 1 CAC CONECT H22 1 NAE CONECT H23 1 NAE CONECT H24 1 C5 CONECT H25 1 NAF CONECT H26 1 NAF END HET 2XN 59 HETNAM 2XN N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl HETNAM 2 2XN ]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]eth HETNAM 3 2XN yl}methanesulfonamide FORMUL 2XN C20 H26 N6 O4 S3 RESIDUE 2XO 19 CONECT SAH 2 CAI H1 CONECT CAI 4 SAH CAL H2 H3 CONECT CAJ 3 NAK CAN CAR CONECT NAK 2 CAJ CAL CONECT CAL 3 CAI NAK NAM CONECT NAM 3 CAL CAN H5 CONECT CAN 3 CAJ NAM CAO CONECT CAO 3 CAN CAP H6 CONECT CAP 3 CAO CAQ H7 CONECT CAQ 3 CAP CAR H8 CONECT CAR 3 CAJ CAQ H9 CONECT H1 1 SAH CONECT H2 1 CAI CONECT H3 1 CAI CONECT H5 1 NAM CONECT H6 1 CAO CONECT H7 1 CAP CONECT H8 1 CAQ CONECT H9 1 CAR END HET 2XO 19 HETNAM 2XO 1H-benzimidazol-2-ylmethanethiol FORMUL 2XO C8 H8 N2 S1 RESIDUE 2XP 17 CONECT O3 1 C1 CONECT C1 3 O3 O2 C2 CONECT O2 2 C1 H1 CONECT C2 3 C1 N C3 CONECT N 2 C2 H2 CONECT C3 4 C2 C4 H3 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O1 H6 CONECT O1 1 C6 CONECT H1 1 O2 CONECT H2 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C3 END HET 2XP 17 HETNAM 2XP (2Z,4Z)-2-imino-6-oxohex-4-enoic acid FORMUL 2XP C6 H7 N1 O3 RESIDUE 2XQ 56 CONECT CAH 3 CAE CAX HAH CONECT CAE 3 CAH CAG HAE CONECT CAG 3 CAE NAS HAG CONECT NAS 2 CAG CAM CONECT CAM 3 NAS CAX HAM CONECT CAX 3 CAH CAM CAQ CONECT CAQ 4 CAX NAT HAQ1 HAQ2 CONECT NAT 3 CAQ CAO HAT CONECT CAO 4 NAT CAN HAO1 HAO2 CONECT CAN 4 CAO CAP HAN1 HAN2 CONECT CAP 4 CAN OAU HAP1 HAP2 CONECT OAU 2 CAP CBD CONECT CBD 3 OAU CAI CBG CONECT CAI 3 CBD CAF HAI CONECT CAF 3 CAI CAL HAF CONECT CAL 3 CAF CBF HAL CONECT CBF 3 CAL OAW CBG CONECT OAW 2 CBF CBE CONECT CBG 3 CBD CBF CAZ CONECT CAZ 3 CBG CAA CBE CONECT CAA 4 CAZ HAA1 HAA2 HAA3 CONECT CBE 3 OAW CAZ CAR CONECT CAR 4 CBE OAV HAR1 HAR2 CONECT OAV 2 CAR CBC CONECT CBC 3 OAV CAK CBB CONECT CAK 3 CBC CAJ HAK CONECT CAJ 3 CAK CAY HAJ CONECT CAY 3 CAJ FAB CBA CONECT FAB 1 CAY CONECT CBA 3 CAY FAC CBB CONECT FAC 1 CBA CONECT CBB 3 CBC CBA FAD CONECT FAD 1 CBB CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAM 1 CAM CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAT 1 NAT CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAK 1 CAK CONECT HAJ 1 CAJ END HET 2XQ 56 HETNAM 2XQ 3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1 HETNAM 2 2XQ -benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-am HETNAM 3 2XQ ine FORMUL 2XQ C25 H23 F3 N2 O3 RESIDUE 2XR 21 CONECT CAH 4 CAI H1 H2 CL1 CONECT CAI 3 CAH OAJ CAN CONECT OAJ 1 CAI CONECT CAN 3 CAI CAO CAM CONECT CAO 3 CAN CAP CAK CONECT CAP 3 CAO CAQ H4 CONECT CAQ 3 CAP CAR H5 CONECT CAR 3 CAQ CAS H6 CONECT CAS 3 CAR CAK H7 CONECT CAK 3 CAO CAS NAL CONECT NAL 3 CAK CAM H8 CONECT CAM 3 CAN NAL H9 CONECT H1 1 CAH CONECT H2 1 CAH CONECT H4 1 CAP CONECT H5 1 CAQ CONECT H6 1 CAR CONECT H7 1 CAS CONECT H8 1 NAL CONECT H9 1 CAM CONECT CL1 1 CAH END HET 2XR 21 HETNAM 2XR 2-chloro-1-(1H-indol-3-yl)ethanone FORMUL 2XR C10 H8 Cl1 N1 O1 RESIDUE 2XS 50 CONECT CAF 3 NAG CAA CAE CONECT NAG 2 CAF CAH CONECT CAH 3 NAG CAI H1 CONECT CAI 3 CAH CAJ H2 CONECT CAJ 3 CAI CAA H3 CONECT CAA 3 CAF CAJ CAB CONECT CAB 3 CAA CAC H4 CONECT CAC 3 CAB CAD H5 CONECT CAD 3 CAC CAE H6 CONECT CAE 3 CAF CAD NAK CONECT NAK 3 CAE CAL H7 CONECT CAL 3 NAK OAM CAN CONECT OAM 1 CAL CONECT CAN 3 CAL CAS CAR CONECT CAS 3 CAN CAO H8 CONECT CAO 3 CAS CAP H9 CONECT CAR 3 CAN CAQ H10 CONECT CAQ 3 CAR CAP H11 CONECT CAP 3 CAO CAQ NAT CONECT NAT 3 CAP CAW CAX CONECT CAW 3 NAT OBE CAV CONECT OBE 1 CAW CONECT CAV 4 CAW CBB CAU H12 CONECT CBB 4 CAV CBC CBA H13 CONECT CBC 4 CBB CAY H14 H15 CONECT CBA 3 CBB CAZ H16 CONECT CAZ 3 CBA CAY H18 CONECT CAY 4 CBC CAZ CAU H20 CONECT CAU 4 CAV CAY CAX H21 CONECT CAX 3 NAT CAU OBD CONECT OBD 1 CAX CONECT H1 1 CAH CONECT H2 1 CAI CONECT H3 1 CAJ CONECT H4 1 CAB CONECT H5 1 CAC CONECT H6 1 CAD CONECT H7 1 NAK CONECT H8 1 CAS CONECT H9 1 CAO CONECT H10 1 CAR CONECT H11 1 CAQ CONECT H12 1 CAV CONECT H13 1 CBB CONECT H14 1 CBC CONECT H15 1 CBC CONECT H16 1 CBA CONECT H18 1 CAZ CONECT H20 1 CAY CONECT H21 1 CAU END HET 2XS 50 HETNAM 2XS 4-[(3aR,4R,7S,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H HETNAM 2 2XS -4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide FORMUL 2XS C25 H19 N3 O3 RESIDUE 2XX 20 CONECT OAC 1 CAH CONECT CAH 3 OAC CAI CAJ CONECT CAI 3 CAH OAD CAG CONECT OAD 2 CAI H1 CONECT CAG 3 CAI CAB OAF CONECT CAB 4 CAG H2 H3 H4 CONECT OAF 2 CAG CAJ CONECT CAJ 4 CAH OAF CAE H5 CONECT CAE 4 CAJ CAA H6 H7 CONECT CAA 4 CAE H8 H9 H10 CONECT H1 1 OAD CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAB CONECT H5 1 CAJ CONECT H6 1 CAE CONECT H7 1 CAE CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAA END HET 2XX 20 HETNAM 2XX (2R)-2-ethyl-4-hydroxy-5-methylfuran-3(2H)-one FORMUL 2XX C7 H10 O3 RESIDUE 2XY 32 CONECT C4 4 C3 N1 H4 H4A CONECT C1 4 C2 N1 H1 H1A CONECT C2 4 C1 O1 H2 H2A CONECT O2 1 N3 CONECT C3 4 C4 O1 H3 H3A CONECT O3 1 N3 CONECT C5 3 N2 C6 C11 CONECT O1 2 C2 C3 CONECT N1 3 C4 C1 N2 CONECT N2 3 C5 N1 HN2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 F2 F3 F1 CONECT F2 1 C9 CONECT F3 1 C9 CONECT F1 1 C9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C5 C10 N3 CONECT N3 3 O2 O3 C11 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 END HET 2XY 32 HETNAM 2XY N-[2-nitro-4-(trifluoromethyl)phenyl]morpholin-4-amine FORMUL 2XY C11 H12 F3 N3 O3 RESIDUE 2XZ 55 CONECT OAE 2 CAK H1 CONECT CAK 4 OAE CAL H2 H3 CONECT CAL 4 CAK OAS H4 H5 CONECT OAS 2 CAL CBA CONECT CBA 3 OAS CAI CAZ CONECT CAI 3 CBA CAX H6 CONECT CAZ 3 CBA OAR CAG CONECT OAR 2 CAZ CAB CONECT CAB 4 OAR H7 H8 H9 CONECT CAG 3 CAZ CAF H10 CONECT CAF 3 CAG CAX H11 CONECT CAX 3 CAI CAF CBD CONECT CBD 3 CAX NAQ SAU CONECT NAQ 2 CBD CBB CONECT SAU 2 CBD CBC CONECT CBC 3 SAU CAM CBB CONECT CAM 4 CBC CAJ H12 H13 CONECT CAJ 4 CAM CAA H14 H15 CONECT CAA 4 CAJ H16 H17 H18 CONECT CBB 3 NAQ CBC CAN CONECT CAN 4 CBB SAT H19 H20 CONECT SAT 2 CAN C2 CONECT C2 3 SAT N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 H21 H22 CONECT C5 3 C6 C4 H23 CONECT C4 3 N3 C5 NAD CONECT NAD 3 C4 H24 H25 CONECT H1 1 OAE CONECT H2 1 CAK CONECT H3 1 CAK CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAI CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAG CONECT H11 1 CAF CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAJ CONECT H15 1 CAJ CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA CONECT H19 1 CAN CONECT H20 1 CAN CONECT H21 1 NAC CONECT H22 1 NAC CONECT H23 1 C5 CONECT H24 1 NAD CONECT H25 1 NAD END HET 2XZ 55 HETSYN 2XZ 2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5 HETSYN 2 2XZ -propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethanol HETNAM 2XZ 2-(5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-pro HETNAM 2 2XZ pylthiazol-2-yl)-2-methoxyphenoxy)ethan-1-ol FORMUL 2XZ C20 H25 N5 O3 S2 RESIDUE 2Y0 58 CONECT CAB 4 SBF H1 H2 H3 CONECT SBF 4 CAB OAE OAF NAT CONECT OAE 1 SBF CONECT OAF 1 SBF CONECT NAT 3 SBF CAM H4 CONECT CAM 4 NAT CAN H5 H6 CONECT CAN 4 CAM OAU H7 H8 CONECT OAU 2 CAN CAZ CONECT CAZ 3 OAU CAK CAH CONECT CAK 3 CAZ CBA H9 CONECT CAH 3 CAZ CAG H10 CONECT CAG 3 CAH CAI H11 CONECT CAI 3 CAG CBA H12 CONECT CBA 3 CAK CAI CBE CONECT CBE 3 CBA NAS SAW CONECT NAS 2 CBE CBC CONECT SAW 2 CBE CBD CONECT CBD 3 SAW CAO CBC CONECT CAO 4 CBD CAL H13 H14 CONECT CAL 4 CAO CAA H15 H16 CONECT CAA 4 CAL H17 H18 H19 CONECT CBC 3 NAS CBD CAP CONECT CAP 4 CBC SAV H20 H21 CONECT SAV 2 CAP C2 CONECT C2 3 SAV N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 H22 H23 CONECT C5 3 C6 C4 H24 CONECT C4 3 N3 C5 NAD CONECT NAD 3 C4 H25 H26 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 NAT CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 CAK CONECT H10 1 CAH CONECT H11 1 CAG CONECT H12 1 CAI CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAL CONECT H16 1 CAL CONECT H17 1 CAA CONECT H18 1 CAA CONECT H19 1 CAA CONECT H20 1 CAP CONECT H21 1 CAP CONECT H22 1 NAC CONECT H23 1 NAC CONECT H24 1 C5 CONECT H25 1 NAD CONECT H26 1 NAD END HET 2Y0 58 HETSYN 2Y0 N-{2-[3-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl HETSYN 2 2Y0 }-5-propyl-1,3-thiazol-2-yl)phenoxy]ethyl}methanesulfon HETSYN 3 2Y0 amide HETNAM 2Y0 N-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5- HETNAM 2 2Y0 propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide FORMUL 2Y0 C20 H26 N6 O3 S3 RESIDUE 2Y1 57 CONECT FAF 1 CAL CONECT CAL 4 FAF CAM H1 H2 CONECT CAM 4 CAL OAS H3 H4 CONECT OAS 2 CAM CAZ CONECT CAZ 3 OAS CAJ CAY CONECT CAJ 3 CAZ CAX H5 CONECT CAY 3 CAZ OAR CAH CONECT OAR 2 CAY CAB CONECT CAB 4 OAR H6 H7 H8 CONECT CAH 3 CAY CAG H9 CONECT CAG 3 CAH CAX H10 CONECT CAX 3 CAJ CAG CBC CONECT CBC 3 CAX NAQ SAU CONECT NAQ 2 CBC CBD CONECT SAU 2 CBC CBB CONECT CBB 3 SAU CAN CBD CONECT CAN 4 CBB CAK H11 H12 CONECT CAK 4 CAN CAA H13 H14 CONECT CAA 4 CAK H15 H16 H17 CONECT CBD 3 NAQ CBB CBE CONECT CBE 4 CBD CAC SAT H18 CONECT CAC 4 CBE H19 H20 H21 CONECT SAT 2 CBE C2 CONECT C2 3 SAT N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAD C5 CONECT NAD 3 C6 H22 H23 CONECT C5 3 C6 C4 H24 CONECT C4 3 N3 C5 NAE CONECT NAE 3 C4 H25 H26 CONECT H1 1 CAL CONECT H2 1 CAL CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 CAJ CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAH CONECT H10 1 CAG CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAK CONECT H14 1 CAK CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CBE CONECT H19 1 CAC CONECT H20 1 CAC CONECT H21 1 CAC CONECT H22 1 NAD CONECT H23 1 NAD CONECT H24 1 C5 CONECT H25 1 NAE CONECT H26 1 NAE END HET 2Y1 57 HETSYN 2Y1 2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-pr HETSYN 2 2Y1 opyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-dia HETSYN 3 2Y1 mine HETNAM 2Y1 (R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-pro HETNAM 2 2Y1 pylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine FORMUL 2Y1 C21 H26 F1 N5 O2 S2 RESIDUE 2Y2 93 CONECT N2 2 C1 C2 CONECT C1 3 N2 N1 C8 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 C6 C2 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 N2 C7 C3 CONECT C8 3 C1 O1 N3 CONECT O1 1 C8 CONECT N3 3 C8 C9 HN3 CONECT C9 4 N3 C10 C12 H9 CONECT C10 4 C9 S1 H10 H10A CONECT S1 2 C10 C11 CONECT C11 4 S1 H11 H11A H11B CONECT C12 3 C9 O2 N4 CONECT O2 1 C12 CONECT N4 3 C12 C13 HN4 CONECT C13 4 N4 C14 C21 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 C18 H16 H16A CONECT C17 4 C15 C19 H17 H17A CONECT C18 4 C16 C20 H18 H18A CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C18 C19 H20 H20A CONECT C21 4 C13 O3 C22 H21 CONECT O3 2 C21 HO3 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 C27 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 2 C24 C26 CONECT C26 2 C25 H26 CONECT C27 3 C23 O4 N6 CONECT O4 1 C27 CONECT O5 2 C28 C31 CONECT C28 4 O5 C29 H28 H28A CONECT C29 4 C28 N5 H29 H29A CONECT N5 3 C29 C30 C32 CONECT C30 4 N5 C31 H30 H30A CONECT C31 4 O5 C30 H31 H31A CONECT C32 4 N5 C33 H32 H32A CONECT C33 4 C32 N6 H33 H33A CONECT N6 3 C27 C33 HN6 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN4 1 N4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT HO3 1 O3 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN6 1 N6 END HET 2Y2 93 HETSYN 2Y2 CP-108,420 HETNAM 2Y2 N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(mo HETNAM 2 2Y2 rpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(me HETNAM 3 2Y2 thylsulfanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carb HETNAM 4 2Y2 oxamide FORMUL 2Y2 C33 H48 N6 O5 S1 RESIDUE 2Y3 107 CONECT O1 1 C1 CONECT C1 3 O1 O2 N1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C5 C4 C3 CONECT C5 4 C2 H5 H5A H5B CONECT C4 4 C2 H4 H4A H4B CONECT C3 4 C2 H3 H3A H3B CONECT N1 3 C1 C6 HN1 CONECT C6 4 N1 C7 C8 H6 CONECT C7 3 C6 O3 N2 CONECT O3 1 C7 CONECT C8 4 C6 C9 H8 H8A CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C12 H10 CONECT C11 3 C9 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C12 C13 H14 CONECT N2 3 C7 C15 HN2 CONECT C15 4 N2 C16 C17 H15 CONECT C16 3 C15 O4 N5 CONECT O4 1 C16 CONECT C17 4 C15 C18 H17 H17A CONECT C18 3 C17 N3 C19 CONECT N3 3 C18 C20 HN3 CONECT C19 3 C18 N4 H19 CONECT C20 3 N3 N4 H20 CONECT N4 2 C19 C20 CONECT N5 3 C16 C21 HN5 CONECT O5 2 C29 HO5 CONECT N6 3 C36 C37 H55 CONECT O6 1 C36 CONECT C21 4 N5 C22 C29 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 C26 H24 H24A CONECT C25 4 C23 C27 H25 H25A CONECT C26 4 C24 C28 H26 H26A CONECT C27 4 C25 C28 H27 H27A CONECT C28 4 C26 C27 H28 H28A CONECT C29 4 O5 C21 C30 H29 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 C36 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 4 C33 H35 H35A H35B CONECT C36 3 N6 O6 C31 CONECT C37 4 N6 H37 H37A H58 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN5 1 N5 CONECT HO5 1 O5 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H55 1 N6 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H58 1 C37 END HET 2Y3 107 HETNAM 2Y3 N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1- HETNAM 2 2Y3 cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan- HETNAM 3 2Y3 2-yl]-L-histidinamide FORMUL 2Y3 C37 H58 N6 O6 RESIDUE 2Y4 94 CONECT O1 2 C4 C1 CONECT C4 4 O1 C3 H4 H4A CONECT C3 4 C4 N1 H3 H3A CONECT N1 3 C3 C2 C5 CONECT C2 4 N1 C1 H2 H2A CONECT C1 4 O1 C2 H1 H1A CONECT C5 3 N1 O2 N2 CONECT O2 1 C5 CONECT N2 3 C5 C6 HN2 CONECT C6 4 N2 C7 C8 H6 CONECT C7 3 C6 O3 N3 CONECT O3 1 C7 CONECT C8 4 C6 C9 H8 H8A CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C12 H10 CONECT C11 3 C9 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C12 C13 H14 CONECT N3 3 C7 C15 HN3 CONECT C15 4 N3 C16 C17 H15 CONECT C16 3 C15 O4 N4 CONECT O4 1 C16 CONECT C17 4 C15 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT F1 1 C30 CONECT F2 1 C30 CONECT N4 3 C16 C21 HN4 CONECT N5 3 C31 C32 H48 CONECT O5 2 C29 HO5 CONECT O6 1 C31 CONECT C21 4 N4 C22 C29 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 C26 H24 H24A CONECT C25 4 C23 C27 H25 H25A CONECT C26 4 C24 C28 H26 H26A CONECT C27 4 C25 C28 H27 H27A CONECT C28 4 C26 C27 H28 H28A CONECT C29 4 O5 C21 C30 H29 CONECT C30 4 F1 F2 C29 C31 CONECT C31 3 N5 O6 C30 CONECT C32 4 N5 H32 H32A H51 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN4 1 N4 CONECT HO5 1 O5 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H51 1 C32 CONECT H48 1 N5 END HET 2Y4 94 HETSYN 2Y4 CP-81,198 HETNAM 2Y4 N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro- HETNAM 2 2Y4 3-hydroxy-5-(methylamino)-5-oxo-pentan-2-yl]amino]-1-ox HETNAM 3 2Y4 o-hexan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]morpholi HETNAM 4 2Y4 ne-4-carboxamide FORMUL 2Y4 C32 H49 F2 N5 O6 RESIDUE 2Y6 59 CONECT CL1 1 C23 CONECT C23 3 CL1 C22 C18 CONECT C22 3 C23 C21 H1 CONECT C21 3 C22 C20 H2 CONECT C20 3 C21 C19 H3 CONECT C19 3 C20 C18 H4 CONECT C18 3 C23 C19 C17 CONECT C17 4 C18 N2 C8 H5 CONECT N2 3 C17 S2 H6 CONECT S2 4 N2 O2 O3 C24 CONECT O2 1 S2 CONECT O3 1 S2 CONECT C24 4 S2 C25 C26 H7 CONECT C25 4 C24 C26 H8 H9 CONECT C26 4 C24 C25 H10 H11 CONECT C8 3 C17 C7 S1 CONECT C7 3 C8 C6 H12 CONECT S1 2 C8 C5 CONECT C5 3 S1 C6 C4 CONECT C6 3 C7 C5 C3 CONECT C3 3 C6 C2 H13 CONECT C2 3 C3 C1 H14 CONECT C1 3 C2 C4 H15 CONECT C4 3 C5 C1 C9 CONECT C9 3 C4 C13 N1 CONECT C13 3 C9 C12 H16 CONECT N1 2 C9 C10 CONECT C10 3 N1 C11 H17 CONECT C11 3 C10 C12 H18 CONECT C12 3 C13 C11 C14 CONECT C14 4 C12 C15 C16 O1 CONECT C15 4 C14 H19 H20 H21 CONECT C16 4 C14 H22 H23 H24 CONECT O1 2 C14 H25 CONECT H1 1 C22 CONECT H2 1 C21 CONECT H3 1 C20 CONECT H4 1 C19 CONECT H5 1 C17 CONECT H6 1 N2 CONECT H7 1 C24 CONECT H8 1 C25 CONECT H9 1 C25 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C7 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C13 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 O1 END HET 2Y6 59 HETNAM 2Y6 N-[(R)-(2-chlorophenyl){7-[4-(2-hydroxypropan-2-yl)pyri HETNAM 2 2Y6 din-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfo HETNAM 3 2Y6 namide FORMUL 2Y6 C26 H25 Cl1 N2 O3 S2 RESIDUE 2Y7 51 CONECT FAF 1 CAK CONECT CAK 4 FAF CAL H1 H2 CONECT CAL 4 CAK OAQ H3 H4 CONECT OAQ 2 CAL CAY CONECT CAY 3 OAQ CAJ CAX CONECT CAJ 3 CAY CAW H5 CONECT CAX 3 CAY OAP CAH CONECT OAP 2 CAX CAA CONECT CAA 4 OAP H6 H7 H8 CONECT CAH 3 CAX CAG H9 CONECT CAG 3 CAH CAW H10 CONECT CAW 3 CAJ CAG CBA CONECT CBA 3 CAW NAO SAS CONECT NAO 2 CBA CBB CONECT SAS 2 CBA CAV CONECT CAV 3 SAS CAB CBB CONECT CAB 4 CAV H11 H12 H13 CONECT CBB 3 NAO CAV CBC CONECT CBC 4 CBB CAC SAR H14 CONECT CAC 4 CBC H15 H16 H17 CONECT SAR 2 CBC C2 CONECT C2 3 SAR N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAD C5 CONECT NAD 3 C6 H18 H19 CONECT C5 3 C6 C4 H20 CONECT C4 3 N3 C5 NAE CONECT NAE 3 C4 H21 H22 CONECT H1 1 CAK CONECT H2 1 CAK CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAJ CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAH CONECT H10 1 CAG CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAB CONECT H14 1 CBC CONECT H15 1 CAC CONECT H16 1 CAC CONECT H17 1 CAC CONECT H18 1 NAD CONECT H19 1 NAD CONECT H20 1 C5 CONECT H21 1 NAE CONECT H22 1 NAE END HET 2Y7 51 HETSYN 2Y7 2-{[(1S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-me HETSYN 2 2Y7 thyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-dia HETSYN 3 2Y7 mine HETNAM 2Y7 (S)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-met HETNAM 2 2Y7 hylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine FORMUL 2Y7 C19 H22 F1 N5 O2 S2 RESIDUE 2Y8 51 CONECT FAF 1 CAK CONECT CAK 4 FAF CAL H1 H2 CONECT CAL 4 CAK OAQ H3 H4 CONECT OAQ 2 CAL CAY CONECT CAY 3 OAQ CAJ CAX CONECT CAJ 3 CAY CAW H5 CONECT CAX 3 CAY OAP CAH CONECT OAP 2 CAX CAA CONECT CAA 4 OAP H6 H7 H8 CONECT CAH 3 CAX CAG H9 CONECT CAG 3 CAH CAW H10 CONECT CAW 3 CAJ CAG CBA CONECT CBA 3 CAW NAO SAS CONECT NAO 2 CBA CBB CONECT SAS 2 CBA CAV CONECT CAV 3 SAS CAB CBB CONECT CAB 4 CAV H11 H12 H13 CONECT CBB 3 NAO CAV CBC CONECT CBC 4 CBB CAC SAR H14 CONECT CAC 4 CBC H15 H16 H17 CONECT SAR 2 CBC C2 CONECT C2 3 SAR N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAD C5 CONECT NAD 3 C6 H18 H19 CONECT C5 3 C6 C4 H20 CONECT C4 3 N3 C5 NAE CONECT NAE 3 C4 H21 H22 CONECT H1 1 CAK CONECT H2 1 CAK CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAJ CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAH CONECT H10 1 CAG CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAB CONECT H14 1 CBC CONECT H15 1 CAC CONECT H16 1 CAC CONECT H17 1 CAC CONECT H18 1 NAD CONECT H19 1 NAD CONECT H20 1 C5 CONECT H21 1 NAE CONECT H22 1 NAE END HET 2Y8 51 HETSYN 2Y8 2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-me HETSYN 2 2Y8 thyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-dia HETSYN 3 2Y8 mine HETNAM 2Y8 (R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-met HETNAM 2 2Y8 hylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine FORMUL 2Y8 C19 H22 F1 N5 O2 S2 RESIDUE 2Y9 76 CONECT C1 4 C2 N6 H1 H2 CONECT C2 4 C1 C3 C7 H3 CONECT C3 4 C2 C4 O13 H4 CONECT C4 4 C3 C5 C8 H5 CONECT C5 4 C4 N6 H6 H7 CONECT N6 3 C1 C5 H8 CONECT C7 3 C2 N10 O11 CONECT C8 3 C4 O9 N12 CONECT O9 1 C8 CONECT N10 3 C7 C14 C15 CONECT O11 1 C7 CONECT N12 3 C8 C26 H10 CONECT O13 2 C3 H11 CONECT C14 4 N10 C16 C17 H12 CONECT C15 3 N10 C18 N22 CONECT C16 4 C14 C17 H13 H14 CONECT C17 4 C14 C16 H15 H16 CONECT C18 3 C15 C19 H17 CONECT C19 3 C18 C20 H18 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 N22 H19 CONECT N22 2 C15 C21 CONECT C23 4 C20 C24 C25 H20 CONECT C24 4 C23 H21 H22 H23 CONECT C25 4 C23 H24 H25 H26 CONECT C26 4 N12 C27 C31 H27 CONECT C27 4 C26 C28 H28 H29 CONECT C28 4 C27 C29 C30 H30 CONECT C29 4 C28 H31 H32 H33 CONECT C30 4 C28 H34 H35 H36 CONECT C31 4 C26 O32 H37 H38 CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 H39 H40 CONECT C34 4 C33 H41 H42 H43 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 N6 CONECT H10 1 N12 CONECT H11 1 O13 CONECT H12 1 C14 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C21 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C26 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H30 1 C28 CONECT H31 1 C29 CONECT H32 1 C29 CONECT H33 1 C29 CONECT H34 1 C30 CONECT H35 1 C30 CONECT H36 1 C30 CONECT H37 1 C31 CONECT H38 1 C31 CONECT H39 1 C33 CONECT H40 1 C33 CONECT H41 1 C34 CONECT H42 1 C34 CONECT H43 1 C34 END HET 2Y9 76 HETNAM 2Y9 (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpent HETNAM 2 2Y9 an-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piper HETNAM 3 2Y9 idine-3,5-dicarboxamide FORMUL 2Y9 C26 H42 N4 O4 RESIDUE 2YA 41 CONECT CL1 1 C19 CONECT C19 3 CL1 C18 C20 CONECT C18 3 C19 C17 H1 CONECT C17 3 C18 C16 H2 CONECT C16 3 C17 C21 N3 CONECT C21 3 C16 C20 H3 CONECT C20 3 C19 C21 H4 CONECT N3 3 C16 C15 N2 CONECT C15 3 N3 C14 H5 CONECT C14 3 C15 N1 C11 CONECT N1 2 C14 N2 CONECT N2 2 N3 N1 CONECT C11 4 C14 C12 O1 H6 CONECT C12 4 C11 H7 H8 H9 CONECT O1 2 C11 C1 CONECT C1 3 O1 C6 C2 CONECT C6 3 C1 C7 C5 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C9 C5 H13 CONECT C5 3 C6 C10 N4 CONECT N4 3 C5 O2 C3 CONECT O2 1 N4 CONECT C3 3 N4 C2 H15 CONECT C2 3 C1 C3 H16 CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C21 CONECT H4 1 C20 CONECT H5 1 C15 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H15 1 C3 CONECT H16 1 C2 END HET 2YA 41 HETNAM 2YA 4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy HETNAM 2 2YA ]-1-oxidanyl-quinoline FORMUL 2YA C19 H15 Cl1 N4 O2 RESIDUE 2YB 69 CONECT C4 3 C13 C3 O5 CONECT C6 4 C7 O5 H1 H2 CONECT C7 4 C6 C8 H3 H4 CONECT C8 4 C7 S9 H5 H6 CONECT C10 4 S9 H7 H8 H9 CONECT C13 3 C4 C14 H10 CONECT C15 4 C14 H11 H12 H13 CONECT C17 3 C16 C18 C38 CONECT C20 3 C21 C19 H14 CONECT C21 3 C20 C22 C38 CONECT C22 4 C21 O23 H15 H16 CONECT C24 3 O23 C25 C37 CONECT C26 3 C25 C27 H17 CONECT C28 4 C27 C30 C34 H18 CONECT C1 4 C2 H19 H20 H21 CONECT C2 3 C1 C3 C16 CONECT C3 3 C4 C2 H22 CONECT O5 2 C4 C6 CONECT S9 4 C8 C10 O11 O12 CONECT O11 1 S9 CONECT O12 1 S9 CONECT C14 3 C13 C15 C16 CONECT C16 3 C17 C2 C14 CONECT C18 3 C17 C19 H23 CONECT C19 3 C20 C18 H24 CONECT O23 2 C22 C24 CONECT C25 3 C24 C26 H25 CONECT C27 3 C26 C28 C36 CONECT C30 4 C28 C31 H26 H27 CONECT C31 3 C30 O32 O33 CONECT O32 2 C31 H28 CONECT O33 1 C31 CONECT C34 4 C28 O35 H29 H30 CONECT O35 2 C34 C36 CONECT C36 3 C27 O35 C37 CONECT C37 3 C24 C36 H31 CONECT C38 3 C17 C21 H32 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C13 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C20 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C26 CONECT H18 1 C28 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C3 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C25 CONECT H26 1 C30 CONECT H27 1 C30 CONECT H28 1 O32 CONECT H29 1 C34 CONECT H30 1 C34 CONECT H31 1 C37 CONECT H32 1 C38 END HET 2YB 69 HETNAM 2YB [(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy] HETNAM 2 2YB biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]ac HETNAM 3 2YB etic acid FORMUL 2YB C29 H32 O7 S1 RESIDUE 2YC 39 CONECT O2 2 C6 H1 CONECT C6 3 O2 O1 C5 CONECT O1 1 C6 CONECT C5 4 C6 N1 C4 H2 CONECT N1 3 C5 H3 H4 CONECT C4 4 C5 C3 H6 H7 CONECT C3 4 C4 C2 H8 H9 CONECT C2 4 C3 C1 H10 H11 CONECT C1 4 C2 N H12 H13 CONECT N 3 C1 C H14 CONECT C 3 N O C7 CONECT O 1 C CONECT C7 4 C C10 N2 H15 CONECT C10 4 C7 C11 C9 H16 CONECT C11 4 C10 H17 H18 H19 CONECT C9 4 C10 C8 H20 H21 CONECT C8 3 C9 N2 H22 CONECT N2 2 C7 C8 CONECT H1 1 O2 CONECT H2 1 C5 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 N CONECT H15 1 C7 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C8 END HET 2YC 39 HETNAM 2YC N~6~-{[(2S,3S)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carb HETNAM 2 2YC onyl}-L-lysine FORMUL 2YC C12 H21 N3 O3 RESIDUE 2YD 79 CONECT O1 2 C1 H1 CONECT C1 3 O1 C C2 CONECT C 3 C1 O C7 CONECT O 1 C CONECT C2 3 C1 C3 C22 CONECT C3 4 C2 C4 C6 H4 CONECT C22 4 C2 C23 O4 H5 CONECT C23 4 C22 C27 C24 H6 CONECT C27 4 C23 H7 H8 H9 CONECT C24 4 C23 O5 C25 H10 CONECT O5 2 C24 H11 CONECT C25 4 C24 C26 C21 H12 CONECT C26 4 C25 H13 H14 H15 CONECT O4 2 C22 C21 CONECT C21 4 C25 O4 C20 H16 CONECT C20 4 C21 C19 H17 H18 CONECT C19 4 C20 C17 H19 H20 CONECT C17 4 C19 C18 C16 H21 CONECT C18 4 C17 H22 H23 H24 CONECT C16 3 C17 C15 H25 CONECT C15 3 C16 C28 C14 CONECT C28 4 C15 H26 H27 H28 CONECT C14 4 C15 C12 H29 H30 CONECT C12 4 C14 C13 C11 H31 CONECT C13 4 C12 H32 H33 H34 CONECT C11 4 C12 C9 H35 H36 CONECT C9 4 C11 C10 C5 H37 CONECT C10 4 C9 H38 H39 H40 CONECT C5 4 C9 C4 O2 O3 CONECT C4 4 C3 C5 H41 H42 CONECT O2 2 C5 H43 CONECT O3 2 C5 C6 CONECT C6 3 C3 O3 C7 CONECT C7 3 C C6 C8 CONECT C8 4 C7 H44 H45 H46 CONECT H1 1 O1 CONECT H4 1 C3 CONECT H5 1 C22 CONECT H6 1 C23 CONECT H7 1 C27 CONECT H8 1 C27 CONECT H9 1 C27 CONECT H10 1 C24 CONECT H11 1 O5 CONECT H12 1 C25 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C21 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C16 CONECT H26 1 C28 CONECT H27 1 C28 CONECT H28 1 C28 CONECT H29 1 C14 CONECT H30 1 C14 CONECT H31 1 C12 CONECT H32 1 C13 CONECT H33 1 C13 CONECT H34 1 C13 CONECT H35 1 C11 CONECT H36 1 C11 CONECT H37 1 C9 CONECT H38 1 C10 CONECT H39 1 C10 CONECT H40 1 C10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 O2 CONECT H44 1 C8 CONECT H45 1 C8 CONECT H46 1 C8 END HET 2YD 79 HETSYN 2YD Kendomycin HETNAM 2YD (5R,6R,7S,8R,9R,12S,13E,16S,18S,19R,20aR)-4,7,19-trihyd HETNAM 2 2YD roxy-2,6,8,12,14,16,18-heptamethyl-6,7,8,9,10,11,12,15, HETNAM 3 2YD 16,17,18,19,20,20a-tetradecahydro-1,19:5,9-diepoxybenzo HETNAM 4 2YD [18]annulen-3(5H)-one FORMUL 2YD C29 H44 O6 RESIDUE 2YF 39 CONECT O2 1 C11 CONECT C11 3 O2 O1 C CONECT O1 2 C11 H1 CONECT C 4 C11 N C1 H2 CONECT N 3 C H3 H4 CONECT C1 4 C C2 H6 H7 CONECT C2 4 C1 C3 H8 H9 CONECT C3 4 C2 C4 H10 H11 CONECT C4 4 C3 N1 H12 H13 CONECT N1 3 C4 C5 H14 CONECT C5 3 N1 O C6 CONECT O 1 C5 CONECT C6 4 C5 N2 C7 H15 CONECT N2 2 C6 C10 CONECT C10 3 N2 C9 H16 CONECT C9 4 C10 C8 H17 H18 CONECT C8 4 C9 C7 H19 H20 CONECT C7 4 C6 C8 H21 H22 CONECT H1 1 O1 CONECT H2 1 C CONECT H3 1 N CONECT H4 1 N CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 N1 CONECT H15 1 C6 CONECT H16 1 C10 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C8 CONECT H20 1 C8 CONECT H21 1 C7 CONECT H22 1 C7 END HET 2YF 39 HETNAM 2YF N~6~-[(2R)-2,3,4,5-tetrahydropyridin-2-ylcarbonyl]-L-ly HETNAM 2 2YF sine FORMUL 2YF C12 H21 N3 O3 RESIDUE 2YG 45 CONECT O2 1 C11 CONECT C11 3 O2 O1 C CONECT O1 2 C11 H1 CONECT C 4 C11 N C1 H2 CONECT N 3 C H3 H4 CONECT C1 4 C C2 H6 H7 CONECT C2 4 C1 C3 H8 H9 CONECT C3 4 C2 C4 H10 H11 CONECT C4 4 C3 N1 H12 H13 CONECT N1 3 C4 C5 H14 CONECT C5 3 N1 O C6 CONECT O 1 C5 CONECT C6 4 C5 N2 C7 H15 CONECT N2 3 C6 H16 H17 CONECT C7 4 C6 C8 H19 H20 CONECT C8 4 C7 C9 H21 H22 CONECT C9 4 C8 C10 H23 H24 CONECT C10 4 C9 N3 H25 H26 CONECT N3 3 C10 H27 H28 CONECT H1 1 O1 CONECT H2 1 C CONECT H3 1 N CONECT H4 1 N CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 N1 CONECT H15 1 C6 CONECT H16 1 N2 CONECT H17 1 N2 CONECT H19 1 C7 CONECT H20 1 C7 CONECT H21 1 C8 CONECT H22 1 C8 CONECT H23 1 C9 CONECT H24 1 C9 CONECT H25 1 C10 CONECT H26 1 C10 CONECT H27 1 N3 CONECT H28 1 N3 END HET 2YG 45 HETNAM 2YG N~6~-L-lysyl-L-lysine FORMUL 2YG C12 H26 N4 O3 RESIDUE 2YH 39 CONECT O3 1 C6 CONECT C6 3 O3 C7 N1 CONECT C7 4 C6 N3 C8 H1 CONECT N3 3 C7 H2 H3 CONECT C8 4 C7 C9 H5 H6 CONECT C9 4 C8 C10 H7 H8 CONECT C10 4 C9 N2 H9 H10 CONECT N2 3 C10 H11 H12 CONECT N1 3 C6 C5 H14 CONECT C5 4 N1 C4 H15 H16 CONECT C4 4 C5 C3 H17 H18 CONECT C3 4 C4 C2 H19 H20 CONECT C2 4 C3 N4 C1 H21 CONECT N4 3 C2 H22 H23 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 H25 CONECT O1 1 C1 CONECT H1 1 C7 CONECT H2 1 N3 CONECT H3 1 N3 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 N2 CONECT H12 1 N2 CONECT H14 1 N1 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C4 CONECT H18 1 C4 CONECT H19 1 C3 CONECT H20 1 C3 CONECT H21 1 C2 CONECT H22 1 N4 CONECT H23 1 N4 CONECT H25 1 O2 END HET 2YH 39 HETNAM 2YH N~5~-D-ornithyl-L-ornithine FORMUL 2YH C10 H22 N4 O3 RESIDUE 2YJ 42 CONECT O2 1 C10 CONECT C10 3 O2 O1 C CONECT O1 2 C10 H1 CONECT C 4 C10 N C1 H2 CONECT N 3 C H3 H4 CONECT C1 4 C C2 H6 H7 CONECT C2 4 C1 C3 H8 H9 CONECT C3 4 C2 N1 H10 H11 CONECT N1 3 C3 C4 H12 CONECT C4 3 N1 O C5 CONECT O 1 C4 CONECT C5 4 C4 N3 C6 H13 CONECT N3 3 C5 H14 H15 CONECT C6 4 C5 C7 H17 H18 CONECT C7 4 C6 C8 H19 H20 CONECT C8 4 C7 C9 H21 H22 CONECT C9 4 C8 N2 H23 H24 CONECT N2 3 C9 H25 H26 CONECT H1 1 O1 CONECT H2 1 C CONECT H3 1 N CONECT H4 1 N CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 N1 CONECT H13 1 C5 CONECT H14 1 N3 CONECT H15 1 N3 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C7 CONECT H21 1 C8 CONECT H22 1 C8 CONECT H23 1 C9 CONECT H24 1 C9 CONECT H25 1 N2 CONECT H26 1 N2 END HET 2YJ 42 HETNAM 2YJ N~5~-D-lysyl-L-ornithine FORMUL 2YJ C11 H24 N4 O3 RESIDUE 2YK 42 CONECT N3 2 N4 C5 CONECT C4 3 N2 C3 H1 CONECT N2 2 C4 N1 CONECT C7 3 C8 S N6 CONECT C6 3 C9 N5 N4 CONECT C9 3 C6 C8 H2 CONECT C13 3 C12 C14 H3 CONECT C8 3 C7 C9 H4 CONECT N5 3 C6 N6 C5 CONECT C16 4 O1 H5 H6 H7 CONECT C17 4 O2 H8 H9 H10 CONECT O2 2 C17 C12 CONECT C12 3 C13 O2 C11 CONECT C11 3 C12 C10 H11 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 O1 C10 CONECT O1 2 C16 C15 CONECT C10 3 C11 C15 S CONECT S 2 C7 C10 CONECT N4 2 N3 C6 CONECT N6 2 C7 N5 CONECT C5 3 N3 N5 C3 CONECT C3 3 C4 C5 C2 CONECT C2 3 C3 N1 H13 CONECT N1 3 N2 C2 C1 CONECT C1 4 N1 H14 H15 H16 CONECT H1 1 C4 CONECT H2 1 C9 CONECT H3 1 C13 CONECT H4 1 C8 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C11 CONECT H12 1 C14 CONECT H13 1 C2 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C1 END HET 2YK 42 HETNAM 2YK 6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazo HETNAM 2 2YK l-4-yl)[1,2,4]triazolo[4,3-b]pyridazine FORMUL 2YK C17 H16 N6 O2 S1 RESIDUE 2YM 45 CONECT O 1 C1 CONECT C1 3 O N1 C2 CONECT N1 2 C1 C CONECT C2 3 C1 C15 C3 CONECT C15 3 C2 N6 C14 CONECT N6 3 C15 C H1 CONECT C 3 N1 N6 N CONECT N 3 C H2 H3 CONECT C14 3 C15 C13 H4 CONECT C13 3 C14 C4 N5 CONECT C4 3 C13 C3 N2 CONECT C3 3 C2 C4 H5 CONECT N5 3 C13 C5 H6 CONECT C5 3 N5 N2 N3 CONECT N2 2 C4 C5 CONECT N3 3 C5 C6 H8 CONECT C6 4 N3 C7 H9 H10 CONECT C7 4 C6 N4 H11 H12 CONECT N4 3 C7 C12 C8 CONECT C12 4 N4 C11 H14 H15 CONECT C11 4 C12 C10 H16 H17 CONECT C10 4 C11 C9 H18 H19 CONECT C9 4 C10 C8 H20 H21 CONECT C8 4 N4 C9 H22 H23 CONECT H1 1 N6 CONECT H2 1 N CONECT H3 1 N CONECT H4 1 C14 CONECT H5 1 C3 CONECT H6 1 N5 CONECT H8 1 N3 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C8 CONECT H23 1 C8 END HET 2YM 45 HETNAM 2YM 6-amino-2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro- HETNAM 2 2YM 8H-imidazo[4,5-g]quinazolin-8-one FORMUL 2YM C16 H21 N7 O1 RESIDUE 2YN 64 CONECT O55 2 PB5 H1 CONECT PB5 4 O55 O65 O75 O45 CONECT O65 1 PB5 CONECT O75 2 PB5 H2 CONECT O45 2 PB5 PA5 CONECT PA5 4 O45 O35 O25 O15 CONECT O35 2 PA5 H3 CONECT O25 1 PA5 CONECT O15 2 PA5 C5 CONECT C5 4 O15 C4 C6 H4 CONECT C4 4 C5 O14 C3 H5 CONECT O14 2 C4 PA4 CONECT PA4 4 O14 O34 O24 O44 CONECT O34 2 PA4 H6 CONECT O24 1 PA4 CONECT O44 2 PA4 H7 CONECT C6 4 C5 O16 C1 H8 CONECT O16 2 C6 PA6 CONECT PA6 4 O16 O46 O26 O36 CONECT O46 2 PA6 H9 CONECT O26 2 PA6 H10 CONECT O36 1 PA6 CONECT C1 4 C6 O11 C2 H11 CONECT O11 2 C1 PA1 CONECT PA1 4 O11 O21 O31 O41 CONECT O21 1 PA1 CONECT O31 2 PA1 H12 CONECT O41 2 PA1 H13 CONECT C2 4 C1 O12 C3 H14 CONECT O12 2 C2 PA2 CONECT PA2 4 O12 O22 O32 O42 CONECT O22 2 PA2 H15 CONECT O32 1 PA2 CONECT O42 2 PA2 H16 CONECT C3 4 C4 C2 O13 H17 CONECT O13 2 C3 PA3 CONECT PA3 4 O13 O23 O33 O43 CONECT O23 2 PA3 H18 CONECT O33 1 PA3 CONECT O43 2 PA3 PB3 CONECT PB3 4 O43 O63 O73 O53 CONECT O63 2 PB3 H19 CONECT O73 2 PB3 H20 CONECT O53 1 PB3 CONECT H1 1 O55 CONECT H2 1 O75 CONECT H3 1 O35 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 O34 CONECT H7 1 O44 CONECT H8 1 C6 CONECT H9 1 O46 CONECT H10 1 O26 CONECT H11 1 C1 CONECT H12 1 O31 CONECT H13 1 O41 CONECT H14 1 C2 CONECT H15 1 O22 CONECT H16 1 O42 CONECT H17 1 C3 CONECT H18 1 O23 CONECT H19 1 O63 CONECT H20 1 O73 END HET 2YN 64 HETNAM 2YN (1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohex HETNAM 2 2YN ane-1,3-diyl bis[trihydrogen (diphosphate)] FORMUL 2YN C6 H20 O30 P8 RESIDUE 2YO 43 CONECT O 1 C1 CONECT C1 3 O N1 C2 CONECT N1 2 C1 C CONECT C2 3 C1 C15 C3 CONECT C15 3 C2 N6 C14 CONECT N6 3 C15 C H1 CONECT C 3 N1 N6 H2 CONECT C14 3 C15 C13 H3 CONECT C13 3 C14 C4 N5 CONECT C4 3 C13 C3 N2 CONECT C3 3 C2 C4 H4 CONECT N5 3 C13 C5 H5 CONECT C5 3 N5 N2 N3 CONECT N2 2 C4 C5 CONECT N3 3 C5 C6 H7 CONECT C6 4 N3 C7 H8 H9 CONECT C7 4 C6 N4 H10 H11 CONECT N4 3 C7 C12 C8 CONECT C12 4 N4 C11 H13 H14 CONECT C11 4 C12 C10 H15 H16 CONECT C10 4 C11 C9 H17 H18 CONECT C9 4 C10 C8 H19 H20 CONECT C8 4 N4 C9 H21 H22 CONECT H1 1 N6 CONECT H2 1 C CONECT H3 1 C14 CONECT H4 1 C3 CONECT H5 1 N5 CONECT H7 1 N3 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C9 CONECT H20 1 C9 CONECT H21 1 C8 CONECT H22 1 C8 END HET 2YO 43 HETNAM 2YO 2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imida HETNAM 2 2YO zo[4,5-g]quinazolin-8-one FORMUL 2YO C16 H20 N6 O1 RESIDUE 2YP 63 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CA4 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H4 CONECT C4 4 C3 O4 C5 H5 CONECT OAC 1 CAB CONECT CAB 3 OAC CAA N2 CONECT CAA 4 CAB H6 H7 H8 CONECT N2 3 C2 CAB H9 CONECT O4 2 C4 H10 CONECT C5 4 C4 C6 O5 H11 CONECT C6 4 C5 O6 H12 H13 CONECT O6 2 C6 H14 CONECT O5 2 C1 C5 CONECT CA4 4 O1 CA3 CA5 H15 CONECT CA3 4 CA4 OAH CA2 H16 CONECT OAH 2 CA3 CAI CONECT CAI 4 OAH CAJ CAL H17 CONECT CAJ 4 CAI H18 H19 H20 CONECT CAL 3 CAI OAM O CONECT OAM 1 CAL CONECT O 2 CAL H21 CONECT CA5 4 CA4 OA5 CA6 H22 CONECT OA5 2 CA5 CA1 CONECT CA6 4 CA5 OA6 H23 H24 CONECT OA6 2 CA6 CA1 CONECT CA1 4 OA5 OA6 CA2 H25 CONECT CA2 4 CA3 CA1 NAD H26 CONECT NAD 3 CA2 CAE H27 CONECT CAE 3 NAD OAG CAF CONECT OAG 1 CAE CONECT CAF 4 CAE H28 H29 H30 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 O3 CONECT H5 1 C4 CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 N2 CONECT H10 1 O4 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 O6 CONECT H15 1 CA4 CONECT H16 1 CA3 CONECT H17 1 CAI CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H20 1 CAJ CONECT H21 1 O CONECT H22 1 CA5 CONECT H23 1 CA6 CONECT H24 1 CA6 CONECT H25 1 CA1 CONECT H26 1 CA2 CONECT H27 1 NAD CONECT H28 1 CAF CONECT H29 1 CAF CONECT H30 1 CAF END HET 2YP 63 HETNAM 2YP (2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6 HETNAM 2 2YP R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan- HETNAM 3 2YP 2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoi HETNAM 4 2YP c acid FORMUL 2YP C19 H30 N2 O12 RESIDUE 2YQ 42 CONECT N1 2 C3 N2 CONECT N3 3 C6 C7 H1 CONECT C4 3 C1 O N2 CONECT C5 4 C6 C17 C3 H2 CONECT C6 4 N3 C5 C11 H3 CONECT C7 3 N3 C8 C2 CONECT C8 3 C7 C9 H4 CONECT C10 3 C9 C1 H5 CONECT C13 3 C14 C12 H6 CONECT C15 3 C14 C16 H7 CONECT C17 3 C5 N6 N4 CONECT F2 1 C14 CONECT C14 3 C13 C15 F2 CONECT C12 3 C13 C11 H8 CONECT C16 3 C15 C11 H9 CONECT C11 3 C6 C12 C16 CONECT N6 2 C17 C18 CONECT C18 3 N6 N5 H10 CONECT N5 2 C18 N4 CONECT N4 3 C17 N5 C19 CONECT C19 4 N4 H11 H12 H13 CONECT C3 3 N1 C5 C2 CONECT C2 3 C7 C3 C1 CONECT C9 3 C8 C10 F1 CONECT F1 1 C9 CONECT C1 3 C4 C10 C2 CONECT O 1 C4 CONECT N2 3 N1 C4 H14 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C12 CONECT H9 1 C16 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 N2 END HET 2YQ 42 HETNAM 2YQ (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2, HETNAM 2 2YQ 4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]p HETNAM 3 2YQ hthalazin-3-one FORMUL 2YQ C19 H14 F2 N6 O1 RESIDUE 2YR 41 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' C1' H8 H9 CONECT C1' 4 O4' C2' N1 H10 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 C9 H11 CONECT C5 3 C4 C6 H12 CONECT C6 3 N1 C5 H13 CONECT S 2 C8 H14 CONECT C8 4 S C9 H15 H16 CONECT C9 4 N4 C8 H17 H18 CONECT H2 1 OP2 CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 C2' CONECT H10 1 C1' CONECT H11 1 N4 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 S CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT OP3 2 P H20 CONECT H20 1 OP3 END HET 2YR 41 HETNAM 2YR 2'-deoxy-N-(2-sulfanylethyl)cytidine 5'-(dihydrogen pho HETNAM 2 2YR sphate) FORMUL 2YR C11 H18 N3 O7 P1 S1 RESIDUE 2YS 63 CONECT N24 3 C20 H37 H38 CONECT C20 4 N24 C21 C19 H29 CONECT C21 4 C20 C22 C23 H30 CONECT C22 4 C21 H31 H32 H33 CONECT C23 4 C21 H34 H35 H36 CONECT C19 3 C20 O25 N18 CONECT O25 1 C19 CONECT N18 3 C19 C5 H28 CONECT C5 4 N18 C6 C4 H4 CONECT C6 3 C5 O17 N7 CONECT O17 1 C6 CONECT C4 4 C5 C2 H1 H2 CONECT C2 4 C4 C3 C1 H20 CONECT C3 4 C2 H14 H15 H16 CONECT C1 4 C2 H17 H18 H19 CONECT C14 4 C8 O16 C15 H3 CONECT C11 4 C10 C12 H5 H6 CONECT C8 4 C14 C9 N7 H7 CONECT C9 4 C8 C10 H8 H9 CONECT C10 4 C11 C9 H10 H11 CONECT C12 4 C11 N13 H12 H13 CONECT N7 3 C6 C8 H21 CONECT N13 3 C12 H22 H23 CONECT O16 2 C14 H27 CONECT C15 4 C14 CL1 H25 H26 CONECT CL1 1 C15 CONECT H37 1 N24 CONECT H38 1 N24 CONECT H29 1 C20 CONECT H30 1 C21 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 C22 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C23 CONECT H28 1 N18 CONECT H4 1 C5 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H20 1 C2 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C3 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H3 1 C14 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H21 1 N7 CONECT H22 1 N13 CONECT H23 1 N13 CONECT H27 1 O16 CONECT H25 1 C15 CONECT H26 1 C15 END HET 2YS 63 HETSYN 2YS D-VAL-LEU-LYS-chloromethylketone HETNAM 2YS D-valyl-N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-y HETNAM 2 2YS l]-L-leucinamide FORMUL 2YS C18 H37 Cl1 N4 O3 RESIDUE 2YT 70 CONECT N1 3 C2 H9 H10 CONECT C2 4 N1 C10 C3 H14 CONECT C10 3 C2 O34 N11 CONECT O34 1 C10 CONECT C3 4 C2 C4 H12 H13 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H1 CONECT C9 3 C4 C8 H5 CONECT C6 3 C5 C7 H2 CONECT C8 3 C9 C7 H4 CONECT C7 3 C6 C8 H3 CONECT N11 3 C10 C12 H15 CONECT C12 4 N11 C20 C13 H6 CONECT C20 3 C12 O33 N21 CONECT O33 1 C20 CONECT C13 4 C12 C14 H7 H8 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H20 CONECT C15 3 C14 C16 H16 CONECT C18 3 C19 C17 H19 CONECT C16 3 C15 C17 H17 CONECT C17 3 C18 C16 H18 CONECT N21 3 C20 C22 H21 CONECT C22 4 N21 C23 C30 H22 CONECT C23 4 C22 C24 H23 H24 CONECT C24 4 C23 C25 H25 H26 CONECT C25 4 C24 N26 H27 H28 CONECT N26 3 C25 C27 H29 CONECT C27 3 N26 N28 N29 CONECT N28 2 C27 H30 CONECT N29 3 C27 H31 H32 CONECT C30 4 C22 O31 C32 H33 CONECT O31 2 C30 H34 CONECT C32 4 C30 CL1 H35 H36 CONECT CL1 1 C32 CONECT H9 1 N1 CONECT H10 1 N1 CONECT H14 1 C2 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H1 1 C5 CONECT H5 1 C9 CONECT H2 1 C6 CONECT H4 1 C8 CONECT H3 1 C7 CONECT H15 1 N11 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H20 1 C19 CONECT H16 1 C15 CONECT H19 1 C18 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H28 1 C25 CONECT H29 1 N26 CONECT H30 1 N28 CONECT H31 1 N29 CONECT H32 1 N29 CONECT H33 1 C30 CONECT H34 1 O31 CONECT H35 1 C32 CONECT H36 1 C32 END HET 2YT 70 HETSYN 2YT PHE-PHE-ARG-chloromethylketone HETNAM 2YT L-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2- HETNAM 2 2YT hydroxyhexan-3-yl]-L-phenylalaninamide FORMUL 2YT C25 H35 Cl1 N6 O3 RESIDUE 2YU 16 CONECT S1 1 C1 CONECT C1 3 S1 C2 N1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C6 C4 CONECT C6 4 C3 H2 H3 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 N1 H6 CONECT N1 3 C1 C5 O1 CONECT O1 2 N1 H7 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 O1 END HET 2YU 16 HETNAM 2YU 1-hydroxy-4-methylpyridine-2(1H)-thione FORMUL 2YU C6 H7 N1 O1 S1 RESIDUE 2Z0 79 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 S CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT N 3 C5 CM1 CM2 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT S 4 C2 O1S O2S N1 CONECT O1S 1 S CONECT O2S 1 S CONECT N1 3 S CA H CONECT CA 4 N1 C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N2 3 C CA1 H2 CONECT CA1 4 N2 C9 HA2 HA3 CONECT C9 3 CA1 O1 N3 CONECT O1 1 C9 CONECT O2 1 CC CONECT N3 3 C9 CA2 H5 CONECT CA2 4 N3 CC CB1 HA1 CONECT CC 3 O2 CA2 CE CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD2 HD3 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ HH21 HH22 CONECT NH1 3 CZ HH11 HH12 CONECT CE 4 CC CL1 H11 H21 CONECT CL1 1 CE CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H 1 N1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT H2 1 N2 CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT H5 1 N3 CONECT HA1 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 CONECT HE 1 NE CONECT HH21 1 NH2 CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH22 1 NH2 CONECT H11 1 CE CONECT H21 1 CE END HET 2Z0 79 HETSYN 2Z0 dansyl-Glu-Gly-Arg-chloromethyl-ketone HETNAM 2Z0 N-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-L-alpha- HETNAM 2 2Z0 glutamyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chlo HETNAM 3 2Z0 roacetyl)butyl]glycinamide FORMUL 2Z0 C26 H37 Cl1 N7 O7 S1 1+ RESIDUE 2Z3 95 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C 3 N4 O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O2 N1 CONECT O2 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C1 CA1 H1 CONECT CA1 4 N1 C4 CB1 HA1 CONECT C4 3 CA1 O3 N2 CONECT O3 1 C4 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD HG2 HG3 CONECT CD 4 CG1 CE HD21 HD3 CONECT CE 4 CD HE11 HE21 HE3 CONECT N2 3 C4 CA2 H2 CONECT CA2 4 N2 CB2 CH HA2 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD11 CD21 HG CONECT CD11 4 CG2 CE11 HD12 HD13 CONECT CD21 4 CG2 CE21 HD23 HD22 CONECT CE11 4 CD11 CZ1 HE12 HE13 CONECT CE21 4 CD21 CZ1 HE23 HE22 CONECT CZ1 4 CE11 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH1 OH2 CM CONECT OH1 2 CH HH1 CONECT OH2 2 CH HH2 CONECT CM 4 CH F1 F2 C7 CONECT F1 1 CM CONECT F2 1 CM CONECT C7 3 CM O4 N3 CONECT O4 1 C7 CONECT N3 3 C7 C8 HN1 CONECT C8 4 N3 H11 H23 H3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG1 CONECT HG3 1 CG1 CONECT HD21 1 CD CONECT HD3 1 CD CONECT HE11 1 CE CONECT HE21 1 CE CONECT HE3 1 CE CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG2 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD23 1 CD21 CONECT HD22 1 CD21 CONECT HE12 1 CE11 CONECT HE13 1 CE11 CONECT HE23 1 CE21 CONECT HE22 1 CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT HN1 1 N3 CONECT H11 1 C8 CONECT H23 1 C8 CONECT H3 1 C8 END HET 2Z3 95 HETSYN 2Z3 CP-81,282 HETNAM 2Z3 N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cy HETNAM 2 2Z3 clohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylami HETNAM 3 2Z3 no)-4-oxobutyl]-L-norleucinamide FORMUL 2Z3 C32 H49 F2 N5 O7 RESIDUE 2Z4 119 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 HN1 CONECT CA1 4 N1 CB1 CM HA1 CONECT CB1 4 CA1 CG11 HB11 HB12 CONECT CG11 3 CB1 CD1 CD2 CONECT CD1 3 CG11 CE1 HD1 CONECT CD2 3 CG11 CE2 HD2 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CM 4 CA1 OH CA2 HM CONECT OH 2 CM HOH CONECT N2 3 CA2 CB2 HN2 CONECT CA2 4 CM N2 C9 HA2 CONECT CB2 4 N2 CG21 HB21 HB22 CONECT CG21 3 CB2 CD4 CD3 CONECT CD4 3 CG21 CE3 HD4 CONECT CE3 3 CD4 CZ2 HE3 CONECT CD3 3 CG21 CE4 HD3 CONECT CE4 3 CD3 CZ2 HE4 CONECT CZ2 3 CE3 CE4 OE2 CONECT OE2 2 CZ2 CM2 CONECT CM2 4 OE2 HM21 HM22 HM23 CONECT C9 3 CA2 O3 N3 CONECT O3 1 C9 CONECT N3 3 C9 CA3 H1 CONECT CA3 4 N3 CC CB3 HA3 CONECT CC 3 CA3 O4 N4 CONECT O4 1 CC CONECT CB3 4 CA3 CG12 CG22 HB CONECT CG12 4 CB3 HG14 HG15 HG16 CONECT CG22 4 CB3 HG24 HG25 HG26 CONECT N4 3 CC CB4 HN11 CONECT CB4 4 N4 CG HB1 HB2 CONECT CG 3 CB4 CD11 CD21 CONECT CD11 3 CG CE11 OH1 CONECT CE11 3 CD11 CZ HE11 CONECT CD21 3 CG CE21 HD21 CONECT CE21 3 CD21 CZ HE21 CONECT CZ 3 CE11 CE21 OE CONECT OE 2 CZ CM1 CONECT CM1 4 OE HM1 HM2 HM3 CONECT OH1 2 CD11 HOH1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HM 1 CM CONECT HOH 1 OH CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HD3 1 CD3 CONECT HE4 1 CE4 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H1 1 N3 CONECT HA3 1 CA3 CONECT HB 1 CB3 CONECT HG14 1 CG12 CONECT HG15 1 CG12 CONECT HG16 1 CG12 CONECT HG24 1 CG22 CONECT HG25 1 CG22 CONECT HG26 1 CG22 CONECT HN11 1 N4 CONECT HB1 1 CB4 CONECT HB2 1 CB4 CONECT HE11 1 CE11 CONECT HD21 1 CD21 CONECT HE21 1 CE21 CONECT HM1 1 CM1 CONECT HM2 1 CM1 CONECT HM3 1 CM1 CONECT HOH1 1 OH1 END HET 2Z4 119 HETSYN 2Z4 SDZ283-910 HETNAM 2Z4 benzyl [(1R)-1-({(1S,2S,3S)-1-benzyl-2-hydroxy-4-({(1S) HETNAM 2 2Z4 -1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropy HETNAM 3 2Z4 l}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoy HETNAM 4 2Z4 l)-2,2-dimethylpropyl]carbamate FORMUL 2Z4 C46 H59 N5 O9 RESIDUE 2Z5 54 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N2 CONECT O2 1 C3 CONECT CB1 4 CA1 HB1 HB21 HB31 CONECT N2 3 C3 C11 HN2 CONECT C11 3 N2 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 C4 F11 F21 F31 CONECT F11 1 C7 CONECT F21 1 C7 CONECT F31 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HN2 1 N2 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2Z5 54 HETNAM 2Z5 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(trifluo HETNAM 2 2Z5 romethyl)phenyl]-L-alaninamide FORMUL 2Z5 C18 H23 F6 N4 O3 1+ RESIDUE 2ZC 35 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA OG H5 H6 CONECT OG 2 CB SD CONECT SD 4 OG OD2 OD1 C1 CONECT OD2 1 SD CONECT OD1 1 SD CONECT C 3 CA O O1 CONECT O 1 C CONECT O1 2 C H9 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H9 1 O1 CONECT C1 3 SD C2 C6 CONECT C2 3 C1 C3 H3 CONECT C3 3 C2 C4 H7 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H8 CONECT C6 3 C1 C5 H10 CONECT C7 4 C4 C8 H11 H12 CONECT C8 4 C7 N1 H13 H14 CONECT N1 3 C8 H15 H16 CONECT H3 1 C2 CONECT H7 1 C3 CONECT H8 1 C5 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 N1 CONECT H16 1 N1 END HET 2ZC 35 HETNAM 2ZC O-{[4-(2-aminoethyl)phenyl]sulfonyl}-L-serine FORMUL 2ZC C11 H16 N2 O5 S1 RESIDUE 2ZE 58 CONECT OAC 2 CAV H1 CONECT CAV 4 OAC CAN H2 H3 CONECT CAN 4 CAV CAW CAT CAH CONECT CAW 4 CAN H4 H5 H6 CONECT CAT 4 CAN OAB CAU H7 CONECT OAB 2 CAT H8 CONECT CAU 4 CAT CAQ H9 H10 CONECT CAQ 4 CAU CAF H11 H12 CONECT CAF 4 CAQ CAS CAH CAE CONECT CAS 4 CAF H13 H14 H15 CONECT CAH 4 CAN CAF CAO H16 CONECT CAO 4 CAH CAM H17 H18 CONECT CAM 4 CAO CAG H19 H20 CONECT CAG 4 CAM CAK CAE H21 CONECT CAK 4 CAG CAJ H22 H23 CONECT CAJ 4 CAK CAI CAP H24 CONECT CAI 4 CAJ CAE H25 H26 CONECT CAE 4 CAF CAG CAI CAL CONECT CAL 4 CAE CAR H27 H28 CONECT CAR 4 CAL CAP H29 H30 CONECT CAP 4 CAJ CAR OAA CAX CONECT OAA 2 CAP H31 CONECT CAX 4 CAP OAD H32 H33 CONECT OAD 2 CAX H34 CONECT H1 1 OAC CONECT H2 1 CAV CONECT H3 1 CAV CONECT H4 1 CAW CONECT H5 1 CAW CONECT H6 1 CAW CONECT H7 1 CAT CONECT H8 1 OAB CONECT H9 1 CAU CONECT H10 1 CAU CONECT H11 1 CAQ CONECT H12 1 CAQ CONECT H13 1 CAS CONECT H14 1 CAS CONECT H15 1 CAS CONECT H16 1 CAH CONECT H17 1 CAO CONECT H18 1 CAO CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAG CONECT H22 1 CAK CONECT H23 1 CAK CONECT H24 1 CAJ CONECT H25 1 CAI CONECT H26 1 CAI CONECT H27 1 CAL CONECT H28 1 CAL CONECT H29 1 CAR CONECT H30 1 CAR CONECT H31 1 OAA CONECT H32 1 CAX CONECT H33 1 CAX CONECT H34 1 OAD END HET 2ZE 58 HETSYN 2ZE Aphidicolin HETNAM 2ZE (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)- HETNAM 2 2ZE 4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a] HETNAM 3 2ZE naphthalene-3,9-diol FORMUL 2ZE C20 H34 O4 RESIDUE 2ZF 68 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 CD2 HG CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT N2 3 C5 CA2 H14 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O4 CD3 CONECT O4 1 C6 CONECT CB2 4 CA2 CG2 HB22 HB1 CONECT CG2 4 CB2 F1 F2 HG1 CONECT F1 1 CG2 CONECT F2 1 CG2 CONECT CD3 3 C6 OE11 OE21 CONECT OE11 2 CD3 HE1 CONECT OE21 1 CD3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H14 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB1 1 CB2 CONECT HG1 1 CG2 CONECT HE1 1 OE11 END HET 2ZF 68 HETNAM 2ZF N-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(car HETNAM 2 2ZF boxycarbonyl)-3,3-difluoropropyl]-L-leucinamide FORMUL 2ZF C21 H33 F2 N3 O9 RESIDUE 2ZL 44 CONECT C1 3 C2 N3 O4 CONECT C6 4 C2 H1 H2 H3 CONECT C13 3 C14 C12 H4 CONECT C14 3 C13 C15 H5 CONECT C2 4 C1 C6 N7 H6 CONECT N3 3 C1 O5 H7 CONECT O4 1 C1 CONECT O5 2 N3 H8 CONECT N7 3 C2 S8 C11 CONECT S8 4 N7 O9 O10 C18 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C11 4 N7 C12 H9 H10 CONECT C12 3 C13 C11 C17 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 H12 CONECT C17 3 C12 C16 H13 CONECT C18 3 S8 C19 C23 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 F24 CONECT C22 3 C21 C23 H15 CONECT C23 3 C18 C22 H16 CONECT F24 1 C21 CONECT C25 4 C20 H17 H18 H19 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C2 CONECT H7 1 N3 CONECT H8 1 O5 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C19 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C25 END HET 2ZL 44 HETNAM 2ZL N~2~-benzyl-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N- HETNAM 2 2ZL hydroxy-D-alaninamide FORMUL 2ZL C17 H19 F1 N2 O4 S1 RESIDUE 2ZM 17 CONECT O1 1 N2 CONECT N2 3 O1 O3 C4 CONECT O3 1 N2 CONECT C4 3 N2 C5 C12 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 N8 C11 CONECT N8 3 C7 C9 H3 CONECT C9 3 N8 N10 H4 CONECT N10 2 C9 C11 CONECT C11 3 C7 N10 C12 CONECT C12 3 C4 C11 H6 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 N8 CONECT H4 1 C9 CONECT H6 1 C12 END HET 2ZM 17 HETNAM 2ZM 5-nitro-1H-benzimidazole FORMUL 2ZM C7 H5 N3 O2 RESIDUE 2ZO 25 CONECT O 1 C4 CONECT C4 3 O C3 H1 CONECT C3 4 C4 C2 H2 H3 CONECT C2 4 C3 C1 H4 H5 CONECT C1 4 C2 N H6 H7 CONECT N 4 C1 C7 C6 C5 CONECT C7 4 N H8 H9 H10 CONECT C6 4 N H11 H12 H13 CONECT C5 4 N H14 H15 H16 CONECT H1 1 C4 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C5 END HET 2ZO 25 HETSYN 2ZO 4-N-trimethylaminobutyraldehyde HETNAM 2ZO N,N,N-trimethyl-4-oxobutan-1-aminium FORMUL 2ZO C7 H16 N1 O1 1+ RESIDUE 2ZQ 19 CONECT C1 3 C2 C3 N9 CONECT C2 3 C1 C4 C10 CONECT C3 3 C1 C5 N11 CONECT C4 3 C2 C6 H1 CONECT C5 3 C3 C6 H2 CONECT C6 3 C4 C5 H3 CONECT C7 3 C8 N9 H4 CONECT C8 3 C7 C10 H5 CONECT N9 2 C1 C7 CONECT C10 3 C2 C8 H6 CONECT N11 3 C3 O12 O13 CONECT O12 1 N11 CONECT O13 1 N11 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 END HET 2ZQ 19 HETNAM 2ZQ 8-nitroquinoline FORMUL 2ZQ C9 H6 N2 O2 RESIDUE 2ZS 91 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C 3 N4 O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O2 N1 CONECT O2 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C1 CA1 H1 CONECT CA1 4 N1 CB1 C4 HA1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 CS CONECT CS 4 SG HCS1 HCS2 HCS3 CONECT C4 3 CA1 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 CA2 HN1 CONECT CA2 4 N2 CB2 CH HA2 CONECT CB2 4 CA2 CG1 HB1 HB22 CONECT CG1 4 CB2 CD11 CD21 HG CONECT CD11 4 CG1 CE11 HD11 HD12 CONECT CD21 4 CG1 CE21 HD21 HD22 CONECT CE11 4 CD11 CZ1 HE11 HE12 CONECT CE21 4 CD21 CZ1 HE21 HE22 CONECT CZ1 4 CE11 CE21 HZ1 HZ2 CONECT CH 4 CA2 OH C7 HC CONECT OH 2 CH HH CONECT C7 3 CH O11 O21 CONECT O11 1 C7 CONECT O21 2 C7 CM CONECT CM 4 O21 CM1 CM2 HM CONECT CM1 4 CM HM11 HM12 HM13 CONECT CM2 4 CM HM21 HM22 HM23 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT HN1 1 N2 CONECT HA2 1 CA2 CONECT HB1 1 CB2 CONECT HB22 1 CB2 CONECT HG 1 CG1 CONECT HD11 1 CD11 CONECT HD12 1 CD11 CONECT HD21 1 CD21 CONECT HD22 1 CD21 CONECT HE11 1 CE11 CONECT HE12 1 CE11 CONECT HE21 1 CE21 CONECT HE22 1 CE21 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ1 CONECT HC 1 CH CONECT HH 1 OH CONECT HM 1 CM CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET 2ZS 91 HETSYN 2ZS CP-80,794 HETNAM 2ZS N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R,2S)-1- HETNAM 2 2ZS (cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopr HETNAM 3 2ZS opyl]-S-methyl-L-cysteinamide FORMUL 2ZS C31 H48 N4 O7 S1 RESIDUE 2ZT 36 CONECT C1 3 C2 C22 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C22 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 N21 CONECT C9 4 C8 O10 H7 H8 CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 C20 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 N14 C18 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H10 CONECT C16 3 C15 C17 H11 CONECT C17 3 C16 C18 H12 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C20 H13 CONECT C20 3 C11 C19 H14 CONECT N21 2 C8 C22 CONECT C22 3 C1 C5 N21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C12 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C19 CONECT H14 1 C20 END HET 2ZT 36 HETNAM 2ZT 2-[(quinolin-7-yloxy)methyl]quinoline FORMUL 2ZT C19 H14 N2 O1 RESIDUE 2ZU 36 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 N3 S10 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 O11 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 C9 H6 CONECT C9 3 C4 C8 S10 CONECT S10 2 C2 C9 CONECT O11 2 C6 C12 CONECT C12 4 O11 C13 H7 H8 CONECT C13 3 C12 C14 N22 CONECT C14 3 C13 C15 H9 CONECT C15 3 C14 C16 H10 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H11 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 H14 CONECT C21 3 C16 C20 N22 CONECT N22 2 C13 C21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C20 END HET 2ZU 36 HETNAM 2ZU 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}quinolin HETNAM 2 2ZU e FORMUL 2ZU C18 H14 N2 O1 S1 RESIDUE 2ZV 18 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 N5 H5 CONECT N5 2 C4 C6 CONECT C6 3 N5 N7 C8 CONECT N7 3 C6 H6 H7 CONECT C8 3 C2 C6 N9 CONECT N9 3 C8 O10 O11 CONECT O10 1 N9 CONECT O11 1 N9 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 N7 CONECT H7 1 N7 END HET 2ZV 18 HETNAM 2ZV 4-methyl-3-nitropyridin-2-amine FORMUL 2ZV C6 H7 N3 O2 RESIDUE 2ZW 44 CONECT CP3 4 CP1 H1 H2 H3 CONECT CP1 4 CP3 CP2 C44 H4 CONECT CP2 4 CP1 H5 H6 H7 CONECT C44 3 CP1 C45 C43 CONECT C45 3 C44 C46 H8 CONECT C46 3 C45 C41 H9 CONECT C43 3 C44 C42 H10 CONECT C42 3 C43 C41 H11 CONECT C41 3 C46 C42 N3 CONECT N3 3 C41 C3 H12 CONECT C3 3 N3 O3 C25 CONECT O3 1 C3 CONECT C25 3 C3 C24 C21 CONECT C24 3 C25 CM O23 CONECT CM 4 C24 H13 H14 H15 CONECT O23 2 C24 N22 CONECT N22 2 O23 C21 CONECT C21 3 C25 N22 C11 CONECT C11 3 C21 C12 C16 CONECT C12 3 C11 CL C13 CONECT CL 1 C12 CONECT C13 3 C12 C14 H16 CONECT C14 3 C13 C15 H17 CONECT C15 3 C14 C16 H18 CONECT C16 3 C11 C15 H19 CONECT H1 1 CP3 CONECT H2 1 CP3 CONECT H3 1 CP3 CONECT H4 1 CP1 CONECT H5 1 CP2 CONECT H6 1 CP2 CONECT H7 1 CP2 CONECT H8 1 C45 CONECT H9 1 C46 CONECT H10 1 C43 CONECT H11 1 C42 CONECT H12 1 N3 CONECT H13 1 CM CONECT H14 1 CM CONECT H15 1 CM CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C16 END HET 2ZW 44 HETNAM 2ZW 3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1 HETNAM 2 2ZW ,2-oxazole-4-carboxamide FORMUL 2ZW C20 H19 Cl1 N2 O2 RESIDUE 2ZX 14 CONECT N1 3 C2 H1 H2 CONECT C2 3 N1 C3 N9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CL5 N6 CONECT CL5 1 C4 CONECT N6 2 C4 C7 CONECT C7 3 N6 N8 N9 CONECT N8 3 C7 H4 H5 CONECT N9 2 C2 C7 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C3 CONECT H4 1 N8 CONECT H5 1 N8 END HET 2ZX 14 HETNAM 2ZX 6-chloropyrimidine-2,4-diamine FORMUL 2ZX C4 H5 Cl1 N4 RESIDUE 2ZY 31 CONECT O18 1 C15 CONECT C15 3 O18 N14 C11 CONECT N14 3 C15 C16 C13 CONECT C16 4 N14 C19 H1 H2 CONECT C19 4 C16 F20 F21 F22 CONECT C13 3 N14 C17 N12 CONECT C17 4 C13 H4 H5 H6 CONECT C11 3 C15 N12 C10 CONECT N12 2 C13 C11 CONECT C10 3 C11 C2 H7 CONECT C2 3 C10 C1 C3 CONECT C1 3 C2 C6 H9 CONECT C6 3 C1 F8 C5 CONECT F8 1 C6 CONECT C5 3 C6 O9 C4 CONECT O9 2 C5 H10 CONECT C4 3 C5 F7 C3 CONECT F7 1 C4 CONECT C3 3 C2 C4 H11 CONECT F20 1 C19 CONECT F21 1 C19 CONECT F22 1 C19 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H4 1 C17 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C10 CONECT H9 1 C1 CONECT H10 1 O9 CONECT H11 1 C3 END HET 2ZY 31 HETNAM 2ZY (5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2-methyl-3-( HETNAM 2 2ZY 2,2,2-trifluoroethyl)-3,5-dihydro-4H-imidazol-4-one FORMUL 2ZY C13 H9 F5 N2 O2 RESIDUE 2ZZ 27 CONECT O18 1 C15 CONECT C15 3 O18 N14 C11 CONECT N14 3 C15 C16 C13 CONECT C16 4 N14 H1 H2 H3 CONECT C13 3 N14 C17 N12 CONECT C17 4 C13 H5 H6 H7 CONECT C11 3 C15 N12 C10 CONECT N12 2 C13 C11 CONECT C10 3 C11 C2 H8 CONECT C2 3 C10 C1 C3 CONECT C1 3 C2 C6 H10 CONECT C6 3 C1 C5 H11 CONECT C5 3 C6 C4 H12 CONECT C4 3 C5 BR7 C3 CONECT BR7 1 C4 CONECT C3 3 C2 C4 H13 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C10 CONECT H10 1 C1 CONECT H11 1 C6 CONECT H12 1 C5 CONECT H13 1 C3 END HET 2ZZ 27 HETNAM 2ZZ (5Z)-5-(3-bromobenzylidene)-2,3-dimethyl-3,5-dihydro-4H HETNAM 2 2ZZ -imidazol-4-one FORMUL 2ZZ C12 H11 Br1 N2 O1 RESIDUE 300 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 O11 CONECT C6 3 C1 C5 C10 CONECT C10 3 C6 O21 H10 CONECT O11 2 C5 P17 CONECT O12 2 C4 C13 CONECT C13 4 O12 H131 H132 H133 CONECT P17 4 O11 O18 O19 O20 CONECT O18 2 P17 H18 CONECT O19 1 P17 CONECT O20 2 P17 H20 CONECT O21 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H18 1 O18 CONECT H20 1 O20 END HET 300 24 HETSYN 300 RU78300 HETNAM 300 2-FORMYL-6-METHOXYPHENYL DIHYDROGEN PHOSPHATE FORMUL 300 C8 H9 O6 P1 RESIDUE 301 26 CONECT C15 4 C14 H15 H15A H15B CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H12 H12A CONECT C11 3 C12 N10 H11 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N10 CONECT N10 2 C11 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 HN9 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN9 1 N9 END HET 301 26 HETSYN 301 N-[(1E,3Z)-pent-3-en-1-ylidene]-9H-purin-6-amine HETNAM 301 N6-(penta-2,3-dienyl)adenine FORMUL 301 C10 H11 N5 RESIDUE 302 39 CONECT C1 3 C6 N2 C9 CONECT C3 3 N2 N4 O8 CONECT C5 3 C6 N4 O7 CONECT C6 3 C1 C5 H6 CONECT N2 3 C1 C3 HN2 CONECT N4 3 C3 C5 HN4 CONECT O37 2 C35 HO37 CONECT C35 3 O37 O36 C28 CONECT O36 1 C35 CONECT C28 3 C35 C27 C29 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C24 H26 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C24 H30 CONECT C24 3 C26 C30 C20 CONECT C20 3 C24 N19 H20 CONECT N19 2 C20 O16 CONECT O16 2 N19 C13 CONECT C13 4 O16 C12 H131 H132 CONECT C12 4 C13 O11 H121 H122 CONECT O11 2 C12 N10 CONECT N10 2 O11 C9 CONECT C9 3 C1 N10 H9 CONECT O7 1 C5 CONECT O8 1 C3 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT HO37 1 O37 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H20 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H9 1 C9 END HET 302 39 HETNAM 302 4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-Y HETNAM 2 302 L)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID FORMUL 302 C15 H14 N4 O6 RESIDUE 303 55 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C4 CONECT N19 3 C17 H191 H192 CONECT C4 3 C17 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C10 C1 CONECT C10 3 C6 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 C1 H13 CONECT C1 3 C6 C13 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C20 3 C12 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 H22 CONECT C23 3 N22 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 C35 CONECT C26 3 C27 C25 C32 CONECT C25 3 C26 C24 H25 CONECT C24 3 C23 C25 H24 CONECT C32 4 C26 C33 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C33 C35 H34 CONECT C35 4 C27 N34 C40 H35 CONECT C40 4 C35 C42 C46 H40 CONECT C42 4 C40 H421 H422 H423 CONECT C46 4 C40 H461 H462 H463 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H22 1 N22 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 N34 CONECT H35 1 C35 CONECT H40 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 END HET 303 55 HETSYN 303 6-[N-(1-ISOPROPYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL)CA HETSYN 2 303 RBAMYL]-2-NAPHTHALENECARBOXAMIDINE HETNAM 303 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-1,2,3,4-TETRA HETNAM 2 303 HYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE FORMUL 303 C24 H26 N4 O1 RESIDUE 304 46 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C5 C7 H3 CONECT C4 3 C8 N18 H4 CONECT C5 3 C1 C3 C10 CONECT C6 3 C2 C7 C12 CONECT C7 3 C3 C6 N19 CONECT C8 3 C4 C11 S24 CONECT C9 3 N18 N20 S24 CONECT C10 3 C5 N21 O22 CONECT C11 3 C8 N19 O23 CONECT C12 4 C6 H12 H12A H12B CONECT C13 4 C16 H13 H13A H13B CONECT C14 4 C17 H14 H14A H14B CONECT C15 4 N21 H15 H15A H15B CONECT C16 4 C13 C17 H16 H16A CONECT C17 4 C14 C16 N20 H17 CONECT N18 2 C4 C9 CONECT N19 3 C7 C11 HN19 CONECT N20 3 C9 C17 HN20 CONECT N21 3 C10 C15 HN21 CONECT O22 1 C10 CONECT O23 1 C11 CONECT S24 2 C8 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HN19 1 N19 CONECT HN20 1 N20 CONECT HN21 1 N21 END HET 304 46 HETNAM 304 N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methy HETNAM 2 304 lpropyl]amino}-1,3-thiazole-5-carboxamide FORMUL 304 C17 H22 N4 O2 S1 RESIDUE 306 57 CONECT C 3 C1 N3 H CONECT C1 3 C C2 C14 CONECT C2 3 C1 N H2 CONECT N 3 C2 N3 HN CONECT N3 2 C N CONECT C4 3 C5 N6 C22 CONECT C5 3 C4 C7 H5 CONECT N6 3 C4 C8 HN6 CONECT C7 3 C5 C8 C12 CONECT C8 3 N6 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 4 C11 N24 H131 H132 CONECT C14 3 C1 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C19 H16 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C16 C18 N20 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 C22 O CONECT C22 3 C4 C21 C23 CONECT C23 3 C18 C22 H23 CONECT O 1 C21 CONECT N24 3 C13 C25 C29 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 N24 C28 H291 H292 CONECT H 1 C CONECT H2 1 C2 CONECT HN 1 N CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET 306 57 HETNAM 306 3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-PYRAZO HETNAM 2 306 L-4-YL)QUINOLIN-2(1H)-ONE FORMUL 306 C26 H25 N5 O1 RESIDUE 307 72 CONECT F9 1 C7 CONECT C7 4 F9 F10 F8 C6 CONECT F10 1 C7 CONECT F8 1 C7 CONECT C6 3 C7 C11 C5 CONECT C11 3 C6 C1 H11 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C1 H3 CONECT C1 3 C11 C3 N2 CONECT N2 3 C1 C12 C16 CONECT C12 3 N2 C13 H12 CONECT C16 3 N2 C20 C15 CONECT C20 3 C16 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C15 3 C16 C17 C13 CONECT C17 3 C18 C15 H17 CONECT C13 3 C12 C15 C14 CONECT C14 4 C13 N21 H141 H142 CONECT N21 3 C14 C22 C23 CONECT C22 4 N21 H221 H222 H223 CONECT C23 4 N21 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C28 C26 CONECT C28 4 N25 H281 H282 H283 CONECT C26 4 N25 C27 H261 H262 CONECT C27 3 C26 C29 C33 CONECT C29 3 C27 O30 H29 CONECT O30 2 C29 C31 CONECT C31 3 O30 C32 C40 CONECT C32 3 C31 C35 C33 CONECT C35 3 C32 C36 H35 CONECT C33 3 C27 C32 O34 CONECT O34 1 C33 CONECT C40 3 C31 C38 H40 CONECT C38 3 C40 C39 C36 CONECT C39 4 C38 H391 H392 H393 CONECT C36 3 C35 C38 C37 CONECT C37 4 C36 H371 H372 H373 CONECT H11 1 C11 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H40 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET 307 72 HETNAM 307 6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1-[3-(TRIFLUOROMETHY HETNAM 2 307 L)PHENYL]-1H-INDOL-3-YL}METHYL)AMINO]ETHYL}AMINO)METHYL HETNAM 3 307 ]-4H-CHROMEN-4-ONE FORMUL 307 C32 H32 F3 N3 O2 RESIDUE 308 28 CONECT N1 3 C10 HN1 HN1A CONECT C10 4 N1 C7 C8 C9 CONECT C7 4 C10 C1 H7 H7A CONECT C1 4 C7 C6 C2 H1 CONECT C8 4 C10 C5 H8 H8A CONECT C5 4 C8 C6 C4 H5 CONECT C6 4 C1 C5 H6 H6A CONECT C4 4 C5 C3 H4 H4A CONECT C9 4 C10 C3 H9 H9A CONECT C3 4 C4 C9 C2 H3 CONECT C2 4 C1 C3 H2 H2A CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 END HET 308 28 HETSYN 308 Amantadine HETNAM 308 (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine FORMUL 308 C10 H17 N1 RESIDUE 30A 31 CONECT CL 1 C16 CONECT C1 3 C2 C4 C20 CONECT C2 3 C1 O3 O4 CONECT O3 1 C2 CONECT C4 3 C1 N5 N18 CONECT O4 2 C2 H4 CONECT N5 3 C4 C6 N19 CONECT C6 3 N5 O7 C8 CONECT O7 2 C6 H7 CONECT C8 3 C6 C9 C16 CONECT C9 4 C8 C10 H91C H92C CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 CL C8 N18 CONECT N18 2 C4 C16 CONECT N19 2 N5 C20 CONECT C20 3 C1 N19 H20 CONECT H20 1 C20 CONECT H4 1 O4 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H7 1 O7 END HET 30A 31 HETNAM 30A 6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3- HETNAM 2 30A CARBOXYLIC ACID FORMUL 30A C14 H10 Cl1 N3 O3 RESIDUE 30B 99 CONECT C1 4 C2 C5 H1 H1A CONECT C2 4 C1 C3 C9 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C1 C4 O23 H5 CONECT C6 3 C3 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C16 HN8 CONECT C9 3 C2 O10 N13 CONECT O10 1 C9 CONECT C11 4 C16 C17 C18 H11 CONECT C12 3 C16 N45 O46 CONECT N13 3 C9 C14 C15 CONECT C14 4 N13 C19 H14 H14A CONECT C15 4 N13 H15 H15A H15B CONECT C16 4 N8 C11 C12 C17 CONECT C17 4 C11 C16 H17 H17A CONECT C18 3 C11 C22 H18 CONECT C19 4 C14 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C18 C21 H22 CONECT O23 2 C5 C30 CONECT C24 3 C25 C29 O42 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C30 CONECT C28 3 C27 C29 N33 CONECT C29 3 C24 C28 C44 CONECT C30 3 O23 C27 C31 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 N33 C34 CONECT N33 2 C28 C32 CONECT C34 3 C32 S35 N38 CONECT S35 2 C34 C36 CONECT C36 3 S35 C37 H36 CONECT C37 3 C36 N38 C39 CONECT N38 2 C34 C37 CONECT C39 4 C37 C40 C41 H39 CONECT C40 4 C39 H40 H40A H40B CONECT C41 4 C39 H41 H41A H41B CONECT O42 2 C24 C43 CONECT C43 4 O42 H43 H43A H43B CONECT C44 4 C29 H44 H44A H44B CONECT N45 3 C12 S47 HN45 CONECT O46 1 C12 CONECT S47 4 N45 C48 O49 O50 CONECT C48 4 S47 C51 C52 H48 CONECT O49 1 S47 CONECT O50 1 S47 CONECT C51 4 C48 C52 H51 H51A CONECT C52 4 C48 C51 H52 H52A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT HN45 1 N45 CONECT H48 1 C48 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 END HET 30B 99 HETNAM 30B (2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-( HETNAM 2 30B {7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2- HETNAM 3 30B yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6, HETNAM 4 30B 7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclo HETNAM 5 30B propa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide FORMUL 30B C38 H47 N5 O7 S2 RESIDUE 30E 58 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 C27 H03 CONECT C04 4 C03 N05 H041 H042 CONECT N05 3 C04 C06 C25 CONECT C06 3 N05 N07 C23 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 C21 CONECT C09 3 C08 C10 C20 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 O12 C14 CONECT O12 2 C11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT C14 3 C11 O15 C17 CONECT O15 2 C14 C16 CONECT C16 4 O15 H161 H162 H163 CONECT C17 3 C14 O18 C20 CONECT O18 2 C17 C19 CONECT C19 4 O18 H191 H192 H193 CONECT C20 3 C09 C17 H20 CONECT C21 3 C08 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 C06 N22 N24 CONECT N24 3 C23 H241 H242 CONECT C25 4 N05 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C03 C26 C28 H27 CONECT C28 3 C27 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 H30 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H03 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H27 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H21 1 C21 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H30 1 O30 END HET 30E 58 HETNAM 30E (3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2- HETNAM 2 30E yl]-3-ethylpiperidine-4-carboxylic acid FORMUL 30E C21 H28 N4 O5 RESIDUE 30F 12 CONECT C10 3 C08 O2 OXT CONECT C08 3 C10 C09 N04 CONECT C09 3 C08 SE2 H13 CONECT O2 1 C10 CONECT SE2 2 C09 H2 CONECT N04 3 C08 H1 H3 CONECT H13 1 C09 CONECT H2 1 SE2 CONECT H1 1 N04 CONECT OXT 2 C10 HXT CONECT HXT 1 OXT CONECT H3 1 N04 END HET 30F 12 HETNAM 30F (2Z)-2-amino-3-selanylprop-2-enoic acid FORMUL 30F C3 H5 N1 O2 Se1 RESIDUE 30G 24 CONECT C9 3 C13 C4 H1 CONECT C13 3 C9 C8 H2 CONECT C4 3 C9 C1 H3 CONECT C8 3 C13 C3 H4 CONECT C1 3 C4 C3 N2 CONECT C3 3 C8 C1 O7 CONECT C5 3 C10 N2 N11 CONECT C12 3 C6 N14 O15 CONECT C10 4 C5 O7 H6 H5 CONECT C6 4 C12 N2 H7 H8 CONECT N14 3 C12 N11 H9 CONECT N2 3 C1 C5 C6 CONECT N11 2 C5 N14 CONECT O15 1 C12 CONECT O7 2 C3 C10 CONECT H1 1 C9 CONECT H2 1 C13 CONECT H3 1 C4 CONECT H4 1 C8 CONECT H6 1 C10 CONECT H5 1 C10 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 N14 END HET 30G 24 HETNAM 30G 3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)- HETNAM 2 30G one FORMUL 30G C10 H9 N3 O2 RESIDUE 30H 43 CONECT O4 1 C1 CONECT C6 4 C2 H1 H2 H3 CONECT C11 4 C12 N7 H4 H5 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C14 N16 H8 CONECT C17 3 C12 N16 H9 CONECT C18 3 C19 S8 C23 CONECT C19 3 C18 C20 H10 CONECT C20 3 C19 C21 C25 CONECT C1 3 O4 C2 N3 CONECT C2 4 C6 C1 N7 H11 CONECT N3 3 C1 O5 H12 CONECT O5 2 N3 H13 CONECT N7 3 C11 C2 S8 CONECT S8 4 C18 N7 O9 O10 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N16 2 C15 C17 CONECT C21 3 C20 C22 F24 CONECT C22 3 C21 C23 H14 CONECT C23 3 C18 C22 H15 CONECT F24 1 C21 CONECT C25 4 C20 H16 H17 H18 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C19 CONECT H11 1 C2 CONECT H12 1 N3 CONECT H13 1 O5 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C25 END HET 30H 43 HETNAM 30H N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~ HETNAM 2 30H -(pyridin-3-ylmethyl)-D-alaninamide FORMUL 30H C16 H18 F1 N3 O4 S1 RESIDUE 30J 56 CONECT C2 3 C3 C13 CL1 CONECT C3 3 C2 C5 H1 CONECT C42 3 C49 N35 N43 CONECT C44 3 C46 N43 H2 CONECT C46 3 C44 C47 C51 CONECT C47 3 C46 C49 H3 CONECT C49 3 C42 C47 H4 CONECT C51 2 C46 N52 CONECT C53 4 C33 H5 H6 H7 CONECT C11 3 C13 C10 H8 CONECT C13 3 C2 C11 H9 CONECT C15 4 C18 C9 H10 H11 CONECT C18 3 C15 C19 C27 CONECT C19 3 C18 C21 H12 CONECT C21 3 C19 C23 H13 CONECT C23 3 C21 C25 H14 CONECT C25 3 C23 C27 H15 CONECT C27 3 C18 C25 H16 CONECT C30 4 N29 C33 H17 H18 CONECT CL1 1 C2 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 N7 N29 CONECT N7 2 C6 N8 CONECT N8 2 N7 C9 CONECT C9 3 C15 N8 C10 CONECT C10 3 C11 C5 C9 CONECT N29 3 C30 C6 C39 CONECT C33 4 C53 C30 N35 H19 CONECT N35 3 C42 C33 C36 CONECT C36 4 N35 C39 H20 H21 CONECT C39 4 N29 C36 H22 H23 CONECT N43 2 C42 C44 CONECT N52 1 C51 CONECT H1 1 C3 CONECT H2 1 C44 CONECT H3 1 C47 CONECT H4 1 C49 CONECT H5 1 C53 CONECT H6 1 C53 CONECT H7 1 C53 CONECT H8 1 C11 CONECT H9 1 C13 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C19 CONECT H13 1 C21 CONECT H14 1 C23 CONECT H15 1 C25 CONECT H16 1 C27 CONECT H17 1 C30 CONECT H18 1 C30 CONECT H19 1 C33 CONECT H20 1 C36 CONECT H21 1 C36 CONECT H22 1 C39 CONECT H23 1 C39 END HET 30J 56 HETNAM 30J 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpi HETNAM 2 30J perazin-1-yl]pyridine-3-carbonitrile FORMUL 30J C26 H23 Cl1 N6 RESIDUE 30K 68 CONECT O1 1 C11 CONECT C11 3 O1 N1 C10 CONECT N1 3 C11 C8 H1 CONECT C8 3 N1 C9 C7 CONECT C9 3 C8 C4 H9 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 N4 C4 CONECT N4 3 C5 C23 HA CONECT C23 4 N4 C24 C27 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N5 H251 H252 CONECT N5 3 C25 C29 C26 CONECT C29 4 N5 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT C26 4 N5 C27 H261 H262 CONECT C27 4 C23 C26 H271 H272 CONECT C4 3 C9 C5 H4 CONECT C10 3 C11 C7 C2 CONECT C2 3 C10 C1 C3 CONECT C1 3 C2 C12 C16 CONECT C12 3 C1 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C1 C15 H16 CONECT C3 3 C2 N2 N3 CONECT N2 2 C3 C17 CONECT C17 3 N2 C19 C18 CONECT C19 3 C17 C20 H19 CONECT C18 3 C17 N3 C22 CONECT N3 3 C3 C18 H3 CONECT C22 3 C18 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 O2 CONECT O2 2 C20 C28 CONECT C28 4 O2 H281 H282 H283 CONECT H1 1 N1 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HA 1 N4 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H3 1 N3 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 30K 68 HETNAM 30K (3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H- HETNAM 2 30K benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-i HETNAM 3 30K ndol-2-one FORMUL 30K C30 H31 N5 O2 RESIDUE 30N 86 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H1 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H2 H3 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H4 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H5 CONECT C2B 4 C1B O2B C3B H6 CONECT O2B 2 C2B H7 CONECT C3B 4 C2B O3B C4B H8 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 2 P3B H9 CONECT O8A 2 P3B H10 CONECT O9A 1 P3B CONECT C4B 4 C3B O4B C5B H11 CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H12 H13 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A H14 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A H15 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H16 H17 CONECT CDP 4 CBP H18 H19 H20 CONECT CEP 4 CBP H21 H22 H23 CONECT CAP 4 CBP OAP C9P H24 CONECT OAP 2 CAP H25 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P H26 CONECT C7P 4 N8P C6P H27 H28 CONECT C6P 4 C7P C5P H29 H30 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P H31 CONECT C3P 4 N4P C2P H32 H33 CONECT C2P 4 C3P S1P H34 H35 CONECT S1P 3 C2P O1P O2P CONECT O1P 2 S1P H36 CONECT O2P 1 S1P CONECT H1 1 C2A CONECT H2 1 N6A CONECT H3 1 N6A CONECT H4 1 C8A CONECT H5 1 C1B CONECT H6 1 C2B CONECT H7 1 O2B CONECT H8 1 C3B CONECT H9 1 O7A CONECT H10 1 O8A CONECT H11 1 C4B CONECT H12 1 C5B CONECT H13 1 C5B CONECT H14 1 O1A CONECT H15 1 O5A CONECT H16 1 CCP CONECT H17 1 CCP CONECT H18 1 CDP CONECT H19 1 CDP CONECT H20 1 CDP CONECT H21 1 CEP CONECT H22 1 CEP CONECT H23 1 CEP CONECT H24 1 CAP CONECT H25 1 OAP CONECT H26 1 N8P CONECT H27 1 C7P CONECT H28 1 C7P CONECT H29 1 C6P CONECT H30 1 C6P CONECT H31 1 N4P CONECT H32 1 C3P CONECT H33 1 C3P CONECT H34 1 C2P CONECT H35 1 C2P CONECT H36 1 O1P END HET 30N 86 HETNAM 30N (3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4 HETNAM 2 30N -hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-tr HETNAM 3 30N ihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-di HETNAM 4 30N aza-3,5-diphosphaheptadecane-17-sulfinic acid 3,5-dioxi HETNAM 5 30N de (non-preferred name) FORMUL 30N C21 H36 N7 O18 P3 S1 RESIDUE 30O 46 CONECT C21 3 C20 C22 H1 CONECT C20 3 C21 C19 H2 CONECT C22 3 C21 C23 N1 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C19 H4 CONECT C19 3 C20 C24 C18 CONECT C18 4 C19 N6 H5 H6 CONECT N6 3 C18 C1 S7 CONECT C1 4 N6 C28 C2 H7 CONECT C28 4 C1 H8 H9 H10 CONECT C2 3 C1 N4 O3 CONECT N4 3 C2 O5 H11 CONECT O5 2 N4 H12 CONECT O3 1 C2 CONECT S7 4 N6 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C15 C11 CONECT C15 3 C10 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 F16 C12 CONECT F16 1 C13 CONECT C12 3 C13 C11 C17 CONECT C11 3 C10 C12 H15 CONECT C17 4 C12 H16 H17 H18 CONECT N1 3 C22 O1 O4 CONECT O1 1 N1 CONECT O4 1 N1 CONECT H1 1 C21 CONECT H2 1 C20 CONECT H3 1 C23 CONECT H4 1 C24 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C1 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 N4 CONECT H12 1 O5 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C11 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C17 END HET 30O 46 HETNAM 30O N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~ HETNAM 2 30O -(4-nitrobenzyl)-D-alaninamide FORMUL 30O C17 H18 F1 N3 O6 S1 RESIDUE 30P 46 CONECT C21 3 C20 C22 N1 CONECT C20 3 C21 C19 H1 CONECT C22 3 C21 C23 H2 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C19 H4 CONECT C19 3 C20 C24 C18 CONECT C18 4 C19 N6 H5 H6 CONECT N6 3 C18 C1 S7 CONECT C1 4 N6 C28 C2 H7 CONECT C28 4 C1 H8 H9 H10 CONECT C2 3 C1 N4 O3 CONECT N4 3 C2 O5 H11 CONECT O5 2 N4 H12 CONECT O3 1 C2 CONECT S7 4 N6 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C15 C11 CONECT C15 3 C10 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 F16 C12 CONECT F16 1 C13 CONECT C12 3 C13 C11 C17 CONECT C11 3 C10 C12 H15 CONECT C17 4 C12 H16 H17 H18 CONECT N1 3 C21 H19 H20 CONECT H1 1 C20 CONECT H2 1 C22 CONECT H3 1 C23 CONECT H4 1 C24 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C1 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 N4 CONECT H12 1 O5 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C11 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 N1 CONECT H20 1 N1 END HET 30P 46 HETNAM 30P N~2~-(3-aminobenzyl)-N~2~-[(4-fluoro-3-methylphenyl)sul HETNAM 2 30P fonyl]-N-hydroxy-D-alaninamide FORMUL 30P C17 H20 F1 N3 O4 S1 RESIDUE 30Q 71 CONECT CAE 4 CCQ H1 H2 H3 CONECT CCQ 4 CAE CBH CCK CCI CONECT CBH 4 CCQ CBG H4 H5 CONECT CBG 4 CBH CCJ H6 H7 CONECT CCJ 4 CBG CCP CCH H8 CONECT CCP 4 CCJ CAD CAU CBZ CONECT CAD 4 CCP H9 H10 H11 CONECT CAU 3 CCP CAT H12 CONECT CAT 3 CAU CBV H13 CONECT CBV 3 CAT OAG CAV CONECT OAG 1 CBV CONECT CAV 3 CBV CBZ H14 CONECT CBZ 3 CCP CAV CBC CONECT CBC 4 CBZ CBD H15 H16 CONECT CBD 4 CBC CCH H17 H18 CONECT CCH 4 CCJ CBD CCK H19 CONECT CCK 4 CCQ CCH CBF H20 CONECT CBF 4 CCK CBE H21 H22 CONECT CBE 4 CBF CCI H23 H24 CONECT CCI 4 CCQ CBE CCD H25 CONECT CCD 4 CCI CAA CBY H26 CONECT CAA 4 CCD H27 H28 H29 CONECT CBY 3 CCD OAJ SBU CONECT OAJ 1 CBY CONECT SBU 2 CBY CBA CONECT CBA 4 SBU CAY H30 H31 CONECT CAY 4 CBA NBN H32 H33 CONECT NBN 3 CAY CBW H34 CONECT CBW 3 NBN OAH CBB CONECT OAH 1 CBW CONECT CBB 4 CBW CAZ H35 H36 CONECT CAZ 4 CBB H37 H38 H39 CONECT H1 1 CAE CONECT H2 1 CAE CONECT H3 1 CAE CONECT H4 1 CBH CONECT H5 1 CBH CONECT H6 1 CBG CONECT H7 1 CBG CONECT H8 1 CCJ CONECT H9 1 CAD CONECT H10 1 CAD CONECT H11 1 CAD CONECT H12 1 CAU CONECT H13 1 CAT CONECT H14 1 CAV CONECT H15 1 CBC CONECT H16 1 CBC CONECT H17 1 CBD CONECT H18 1 CBD CONECT H19 1 CCH CONECT H20 1 CCK CONECT H21 1 CBF CONECT H22 1 CBF CONECT H23 1 CBE CONECT H24 1 CBE CONECT H25 1 CCI CONECT H26 1 CCD CONECT H27 1 CAA CONECT H28 1 CAA CONECT H29 1 CAA CONECT H30 1 CBA CONECT H31 1 CBA CONECT H32 1 CAY CONECT H33 1 CAY CONECT H34 1 NBN CONECT H35 1 CBB CONECT H36 1 CBB CONECT H37 1 CAZ CONECT H38 1 CAZ CONECT H39 1 CAZ END HET 30Q 71 HETNAM 30Q S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S, HETNAM 2 30Q 17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16, HETNAM 3 30Q 17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propan HETNAM 4 30Q ethioate (non-preferred name) FORMUL 30Q C27 H39 N1 O3 S1 RESIDUE 30R 49 CONECT C1 4 C2 C28 N6 H1 CONECT C2 3 C1 O3 N4 CONECT C3 4 N5 C22 H2 H3 CONECT O3 1 C2 CONECT N4 3 C2 O5 H4 CONECT N5 3 C3 H5 H6 CONECT C10 3 C11 C15 S7 CONECT C11 3 C10 C12 H8 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 F16 CONECT C14 3 C13 C15 H9 CONECT C15 3 C10 C14 H10 CONECT C17 4 C12 H11 H12 H13 CONECT C18 4 C19 N6 H14 H15 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 H17 CONECT C22 3 C3 C21 C23 CONECT C23 3 C22 C24 H18 CONECT C24 3 C19 C23 H19 CONECT C28 4 C1 H20 H21 H22 CONECT N6 3 C1 C18 S7 CONECT O5 2 N4 H23 CONECT S7 4 C10 N6 O8 O9 CONECT O8 1 S7 CONECT O9 1 S7 CONECT F16 1 C13 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 N4 CONECT H5 1 N5 CONECT H6 1 N5 CONECT H8 1 C11 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 O5 END HET 30R 49 HETNAM 30R N~2~-[4-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylph HETNAM 2 30R enyl)sulfonyl]-N-hydroxy-D-alaninamide FORMUL 30R C18 H22 F1 N3 O4 S1 RESIDUE 30T 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 S7 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 N5 N16 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 N17 CONECT S7 4 C2 C8 O14 O15 CONECT C8 3 S7 C9 C13 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT C13 3 C8 C12 H7 CONECT O14 1 S7 CONECT O15 1 S7 CONECT N16 3 C4 C23 H8 CONECT N17 3 C6 C18 H9 CONECT C18 3 N17 C19 N22 CONECT C19 3 C18 C20 H10 CONECT C20 3 C19 N21 C30 CONECT N21 3 C20 N22 H11 CONECT N22 2 C18 N21 CONECT C23 4 N16 C24 C28 H12 CONECT C24 4 C23 C25 H13 H14 CONECT C25 4 C24 C26 H15 H16 CONECT C26 4 C25 C27 O29 H17 CONECT C27 4 C26 C28 H18 H19 CONECT C28 4 C23 C27 H20 H21 CONECT O29 2 C26 H22 CONECT C30 3 C20 C31 C35 CONECT C31 3 C30 C32 H23 CONECT C32 3 C31 C33 H24 CONECT C33 3 C32 C34 H25 CONECT C34 3 C33 C35 H26 CONECT C35 3 C30 C34 H27 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 N16 CONECT H9 1 N17 CONECT H10 1 C19 CONECT H11 1 N21 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 O29 CONECT H23 1 C31 CONECT H24 1 C32 CONECT H25 1 C33 CONECT H26 1 C34 CONECT H27 1 C35 END HET 30T 62 HETNAM 30T trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenyl HETNAM 2 30T sulfonyl)pyridin-2-yl}amino)cyclohexanol FORMUL 30T C26 H27 N5 O3 S1 RESIDUE 30V 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB1 CONECT SG 2 CB SE CONECT SE 2 SG C06 CONECT C06 3 SE C07 C20 CONECT C07 3 C06 C08 C17 CONECT C08 3 C07 N09 O16 CONECT N09 3 C08 H7 H8 CONECT O16 1 C08 CONECT C17 3 C07 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C06 C19 H12 CONECT C 3 CA O OXT CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB1 1 CB CONECT H7 1 N09 CONECT H8 1 N09 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 30V 29 HETNAM 30V S-[(2-carbamoylphenyl)selanyl]-L-cysteine FORMUL 30V C10 H12 N2 O3 S1 Se1 RESIDUE 30W 24 CONECT C4 3 N3 C4A O4 CONECT C6 3 C7 C9 N5 CONECT C11 4 C10 H1 H2 H3 CONECT C7 3 C6 N8 H4 CONECT C9 3 C6 H5 O9 CONECT C10 3 C11 N2 O10 CONECT N1 2 C2 C8A CONECT N2 3 C10 C2 H8 CONECT N3 3 C4 C2 H9 CONECT O10 1 C10 CONECT C2 3 N1 N2 N3 CONECT C8A 3 N1 N8 C4A CONECT N8 2 C7 C8A CONECT N5 2 C6 C4A CONECT C4A 3 C4 C8A N5 CONECT O4 1 C4 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H8 1 N2 CONECT H9 1 N3 CONECT O9 1 C9 END HET 30W 24 HETSYN 30W Acetyl 6-formylpterin HETNAM 30W N-(6-formyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide FORMUL 30W C9 H7 N5 O3 RESIDUE 30X 40 CONECT C10 3 C9 C11 H10 CONECT C13 2 C12 N14 CONECT C15 3 C16 C17 C12 CONECT C16 3 C15 C9 H16 CONECT C17 4 C15 F18 F19 F20 CONECT C24 4 N23 H24 H24A H24B CONECT C25 4 N23 H25 H25A H25B CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 N3 C21 H2 CONECT N3 3 C2 C4 C9 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 F6 F7 F8 CONECT F6 1 C5 CONECT F7 1 C5 CONECT F8 1 C5 CONECT C9 3 C10 C16 N3 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C15 C11 CONECT N14 1 C13 CONECT F18 1 C17 CONECT F19 1 C17 CONECT F20 1 C17 CONECT C21 3 C2 O22 N23 CONECT O22 1 C21 CONECT N23 3 C24 C25 C21 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H11 1 C11 END HET 30X 40 HETNAM 30X N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N HETNAM 2 30X ~2~-(2,2,2-trifluoroethyl)-L-alaninamide FORMUL 30X C15 H15 F6 N3 O1 RESIDUE 30Z 44 CONECT O25 2 C19 H25 CONECT C19 3 O25 C18 C20 CONECT C18 3 C19 C17 H18 CONECT C20 3 C19 O23 C21 CONECT O23 2 C20 H23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT C17 3 C18 C22 C15 CONECT C15 4 C17 C14 H151 H152 CONECT C14 4 C15 C16 C12 H14 CONECT C16 4 C14 H161 H162 H163 CONECT C12 4 C14 C13 C11 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C11 4 C12 C3 H111 H112 CONECT C3 3 C11 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O9 C6 CONECT O9 2 C5 H9 CONECT C6 3 C5 C1 O7 CONECT C1 3 C2 C6 H1 CONECT O7 2 C6 H7 CONECT H25 1 O25 CONECT H18 1 C18 CONECT H23 1 O23 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H9 1 O9 CONECT H7 1 O7 END HET 30Z 44 HETNAM 30Z 4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTY HETNAM 2 30Z L]BENZENE-1,2-DIOL FORMUL 30Z C18 H22 O4 RESIDUE 310 58 CONECT C23 3 C22 C24 H23 CONECT C22 3 C23 C27 C18 CONECT C21 3 N2 N3 N4 CONECT C20 3 C19 O3 N2 CONECT C24 3 C23 C25 H24 CONECT C26 3 C27 C25 H26 CONECT C27 3 C22 C26 CL1 CONECT C18 3 C22 C17 N1 CONECT C10 3 C11 C9 H10 CONECT C7 3 C6 C8 H7 CONECT C5 3 C6 C4 H5 CONECT C6 3 C7 C5 O2 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 O1 CONECT C3 3 C2 C4 C8 CONECT C4 3 C5 C3 H4 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C15 3 C12 C16 N1 CONECT C16 3 C15 C17 H16 CONECT C17 3 C18 C16 H17 CONECT O1 1 C2 CONECT C8 3 C7 C3 H8 CONECT O2 2 C6 C9 CONECT C9 3 C10 C14 O2 CONECT N1 3 C18 C15 C19 CONECT C19 4 C20 N1 H19 H19A CONECT O3 1 C20 CONECT N2 3 C21 C20 HN2 CONECT N3 2 C21 HN3 CONECT N4 3 C21 HN4 HN4A CONECT C25 3 C24 C26 H25 CONECT CL1 1 C27 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H25 1 C25 END HET 310 58 HETNAM 310 N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylp HETNAM 2 310 henoxy)phenyl]pyrrol-1-yl]ethanamide FORMUL 310 C27 H23 Cl1 N4 O3 RESIDUE 311 47 CONECT C13 4 C20 N22 H13 H13A CONECT C18 3 C9 C14 F24 CONECT C17 3 C19 C6 N21 CONECT C16 3 C15 C5 N21 CONECT C15 3 C16 C8 C9 CONECT C19 3 C17 N22 O23 CONECT C20 4 C13 C11 C2 C3 CONECT C11 4 C20 C10 H11 H11A CONECT C12 4 C10 N22 H12 H12A CONECT C1 4 C14 H1 H1A H1B CONECT C2 4 C20 H2 H2A H2B CONECT C3 4 C20 H3 H3A H3B CONECT C4 3 C5 C6 H4 CONECT C5 3 C16 C4 H5 CONECT C6 3 C17 C4 H6 CONECT C7 3 C8 C14 H7 CONECT C8 3 C15 C7 H8 CONECT C9 3 C18 C15 H9 CONECT C10 4 C11 C12 H10 H10A CONECT C14 3 C18 C1 C7 CONECT N21 2 C17 C16 CONECT N22 3 C13 C19 C12 CONECT O23 1 C19 CONECT F24 1 C18 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET 311 47 HETNAM 311 (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl HETNAM 2 311 )pyridin-2-yl)methanone FORMUL 311 C20 H23 F1 N2 O1 RESIDUE 312 55 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CVX C4' CONECT CVX 4 C3' CWX C6X H31B CONECT CWX 3 CVX OXX OYX CONECT OXX 1 CWX CONECT OYX 1 CWX CONECT C6X 4 CVX C7X H42A H42B CONECT C7X 3 C6X O8X O9X CONECT O8X 1 C7X CONECT O9X 1 C7X CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B O2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT O2B 2 C2B CME CONECT CME 4 O2B HME1 HME2 HME3 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H31B 1 CVX CONECT H42A 1 C6X CONECT H42B 1 C6X CONECT HC4' 1 C4' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HME1 1 CME CONECT HME2 1 CME CONECT HME3 1 CME END HET 312 55 HETSYN 312 CRA_17312 HETNAM 312 2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'- HETNAM 2 312 METHOXY-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE FORMUL 312 C25 H20 N4 O6 2- RESIDUE 313 17 CONECT O3 2 C2 HO3 CONECT C2 3 O3 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 S5 H4 H4A CONECT S5 4 C4 C7 C6 HS5 CONECT C7 4 S5 H7 H7A H7B CONECT C6 4 S5 H6 H6A H6B CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HS5 1 S5 END HET 313 17 HETNAM 313 (dimethyl-lambda~4~-sulfanyl)acetic acid FORMUL 313 C4 H10 O2 S1 RESIDUE 314 89 CONECT F1 1 C21 CONECT F2 1 C23 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C14 CONECT C7 3 C2 N1 O1 CONECT N1 3 C7 C8 C9 CONECT O1 1 C7 CONECT C8 4 N1 C12 H8 H8A CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C12 4 C8 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C6 H14 H14A H14B CONECT C15 3 C4 O2 N2 CONECT O2 1 C15 CONECT N2 3 C15 C16 HN2 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 O3 C25 H17 CONECT O3 2 C17 HO3 CONECT C18 4 C16 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 F1 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 F2 C22 C24 CONECT C24 3 C19 C23 H24 CONECT C25 4 C17 C26 N3 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 C30 H27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 N3 H29 H29A CONECT N3 3 C25 C29 HN3 CONECT C30 4 C27 C31 H30 H30A CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HN3 1 N3 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET 314 89 HETNAM 314 N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-d HETNAM 2 314 ifluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylben HETNAM 3 314 zene-1,3-dicarboxamide FORMUL 314 C36 H45 F2 N3 O3 RESIDUE 315 59 CONECT C1 4 C2 C8 C33 H1 CONECT C2 4 C1 C3 N6 H2 CONECT C3 3 C2 N4 O5 CONECT N4 3 C3 C11 C14 CONECT O5 1 C3 CONECT N6 3 C2 HN6 HN6A CONECT C8 4 C1 C23 H8 H8A CONECT C11 4 N4 C12 H11 H11A CONECT C12 4 C11 C13 F21 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 N4 C13 H14 H14A CONECT F21 1 C12 CONECT C23 4 C8 C26 C27 H23 CONECT C26 4 C23 C27 H26 H26A CONECT C27 4 C23 C26 H27 H27A CONECT C33 4 C1 N35 O38 H25 CONECT N35 3 C33 C36 H261 CONECT C36 4 N35 N37 C39 H271 CONECT N37 3 C36 O38 H28 CONECT O38 2 C33 N37 CONECT C39 3 C36 C40 C44 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 S49 CONECT C43 3 C42 C44 H43 CONECT C44 3 C39 C43 F48 CONECT F48 1 C44 CONECT S49 4 C42 O50 O51 C52 CONECT O50 1 S49 CONECT O51 1 S49 CONECT C52 4 S49 H52 H52A H52B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT H25 1 C33 CONECT H261 1 N35 CONECT H271 1 C36 CONECT H28 1 N37 END HET 315 59 HETNAM 315 (2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methyls HETNAM 2 315 ulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-flu HETNAM 3 315 oropyrrolidin-1-yl]-1-oxobutan-2-amine FORMUL 315 C20 H28 F2 N4 O4 S1 RESIDUE 316 87 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C14 CONECT C7 3 C2 N1 O1 CONECT N1 3 C7 C8 C9 CONECT O1 1 C7 CONECT C8 4 N1 C12 H8 H8A CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C12 4 C8 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C6 H14 H14A H14B CONECT C15 3 C4 O2 N2 CONECT O2 1 C15 CONECT N2 3 C15 C16 HN2 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 O3 C25 H17 CONECT O3 2 C17 HO3 CONECT C18 4 C16 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 F1 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 F2 CONECT C24 3 C19 C23 H24 CONECT F1 1 C21 CONECT F2 1 C23 CONECT C25 4 C17 C26 N3 H25 CONECT C26 3 C25 N4 O4 CONECT N4 3 C26 C28 C27 CONECT C28 4 N4 C29 H28 H28A CONECT C29 4 C28 N3 H29 H29A CONECT N3 3 C25 C29 HN3 CONECT O4 1 C26 CONECT C27 4 N4 C31 H27 H27A CONECT C31 3 C27 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HN3 1 N3 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET 316 87 HETNAM 316 N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3, HETNAM 2 316 5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropyl HETNAM 3 316 benzene-1,3-dicarboxamide FORMUL 316 C35 H42 F2 N4 O4 RESIDUE 317 55 CONECT C1 4 C2 C7 C26 H1 CONECT C2 4 C1 C3 N6 H2 CONECT C3 3 C2 C4 F5 CONECT C4 3 C3 C8 C11 CONECT F5 1 C3 CONECT N6 3 C2 HN6 HN6A CONECT C7 4 C1 C18 H7 H7A CONECT C8 4 C4 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C4 C10 H11 H11A CONECT C18 4 C7 C19 C20 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C18 C19 H20 H20A CONECT C26 3 C1 N27 O30 CONECT N27 2 C26 C28 CONECT C28 3 N27 N29 C31 CONECT N29 2 C28 O30 CONECT O30 2 C26 N29 CONECT C31 3 C28 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 S40 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 CL47 CONECT S40 4 C34 O41 O42 C43 CONECT O41 1 S40 CONECT O42 1 S40 CONECT C43 4 S40 H43 H43A H43B CONECT CL47 1 C36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 END HET 317 55 HETNAM 317 (2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4- HETNAM 2 317 oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluo HETNAM 3 317 robutan-2-amine FORMUL 317 C21 H25 Cl1 F1 N3 O3 S1 RESIDUE 318 84 CONECT F1 1 C19 CONECT F2 1 C17 CONECT N1 3 C1 C7 HN1 CONECT C1 4 N1 C2 C6 H1 CONECT C2 4 C1 O1 C3 H2 CONECT O1 2 C2 HO1 CONECT C3 4 C2 N2 C5 H3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 N3 H4 H4A CONECT N3 3 C4 C5 C8 CONECT C5 3 C3 N3 O2 CONECT C6 4 C1 C15 H6 H6A CONECT C7 3 N1 O3 C21 CONECT O2 1 C5 CONECT C8 4 N3 C9 H8 H8A CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C6 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 F2 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 F1 C18 C20 CONECT C20 3 C15 C19 H20 CONECT O3 1 C7 CONECT C21 3 C7 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 4 C25 H27 H27A H27B CONECT C28 3 C23 O4 N4 CONECT O4 1 C28 CONECT N4 3 C28 C29 C32 CONECT C29 4 N4 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 H31 H31A H31B CONECT C32 4 N4 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 H34 H34A H34B CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 318 84 HETNAM 318 N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1- HETNAM 2 318 (3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipro HETNAM 3 318 pylbenzene-1,3-dicarboxamide FORMUL 318 C34 H40 F2 N4 O4 RESIDUE 319 45 CONECT C1 3 C5 C11 H1 CONECT C2 3 C6 C11 H2 CONECT C3 3 C4 C12 H3 CONECT C4 3 C3 C13 H4 CONECT C5 3 C1 C15 H5 CONECT C6 3 C2 C15 H6 CONECT C7 3 C10 C14 H7 CONECT C8 3 C12 C16 H8 CONECT C9 3 C14 C17 H9 CONECT C10 3 C7 N21 H10 CONECT C11 3 C1 C2 C20 CONECT C12 3 C3 C8 N23 CONECT C13 3 C4 C16 O27 CONECT C14 3 C7 C9 O27 CONECT C15 3 C5 C6 F28 CONECT C16 3 C8 C13 F29 CONECT C17 3 C9 N21 N22 CONECT C18 3 C20 N24 O25 CONECT C19 3 N23 N24 O26 CONECT C20 4 C11 C18 H20 H20A CONECT N21 2 C10 C17 CONECT N22 3 C17 HN22 HN2A CONECT N23 3 C12 C19 HN23 CONECT N24 3 C18 C19 HN24 CONECT O25 1 C18 CONECT O26 1 C19 CONECT O27 2 C13 C14 CONECT F28 1 C15 CONECT F29 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT HN23 1 N23 CONECT HN24 1 N24 END HET 319 45 HETNAM 319 N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamo HETNAM 2 319 yl)-2-(4-fluorophenyl)acetamide FORMUL 319 C20 H16 F2 N4 O3 RESIDUE 31F 32 CONECT OAB 1 S CONECT OAD 1 S CONECT CAE 3 CAF CAJ S CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAJ 3 CAE CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAG CAI CAK CONECT CAK 3 CAH N1 N CONECT CAT 3 CAS CAO N CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAT CAP CAM CONECT CAM 3 CAO N1 OAN CONECT N10 3 S H101 H102 CONECT N1 3 CAK CAM H1 CONECT OAN 1 CAM CONECT N 2 CAK CAT CONECT S 4 OAB OAD CAE N10 CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT H1 1 N1 CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT H101 1 N10 CONECT H102 1 N10 END HET 31F 32 HETNAM 31F 4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenesulfonamid HETNAM 2 31F e FORMUL 31F C14 H11 N3 O3 S1 RESIDUE 31H 57 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT C1' 4 C2' O4' N9 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' C HN3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 P C5' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 H61 H62 CONECT C5 3 N7 C6 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT C 3 N3' O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA CN HN CONECT CN 3 N OCN HCN CONECT OCN 1 CN CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG3 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT HOP2 1 OP2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HN3' 1 N3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT HA 1 CA CONECT HN 1 N CONECT HCN 1 CN CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG3 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET 31H 57 HETNAM 31H 3'-deoxy-3'-[(N-formyl-L-methionyl)amino]adenosine 5'-( HETNAM 2 31H dihydrogen phosphate) FORMUL 31H C16 H24 N7 O8 P1 S1 RESIDUE 31I 66 CONECT O30 1 C16 CONECT C16 3 O30 N17 C15 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C25 H1 CONECT C25 3 C19 C26 C24 CONECT C26 3 C25 C27 H2 CONECT C27 3 C26 C28 H3 CONECT C28 3 C27 C29 H4 CONECT C29 3 C28 C24 H5 CONECT C24 3 C25 C29 C20 CONECT C20 4 N17 C24 C11 H6 CONECT C11 4 C20 C08 C01 H7 CONECT C08 4 C11 H8 H9 H10 CONECT C01 4 C11 H11 H12 H13 CONECT C15 3 C16 C14 H14 CONECT C14 3 C15 C13 H15 CONECT C13 3 C14 C10 C31 CONECT C10 3 C13 O11 C07 CONECT O11 2 C10 C12 CONECT C12 4 O11 H16 H17 H18 CONECT C07 3 C10 O08 C06 CONECT O08 2 C07 C09 CONECT C09 4 O08 H19 H20 H21 CONECT C06 3 C07 C05 H22 CONECT C05 3 C06 C04 C31 CONECT C04 4 C05 C03 H23 H24 CONECT C03 3 C04 C32 C02 CONECT C32 3 C03 N33 H25 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 H26 H27 CONECT N36 2 C34 C02 CONECT C02 3 C03 N36 N01 CONECT N01 3 C02 H28 H29 CONECT C31 3 C13 C05 H30 CONECT H1 1 C19 CONECT H2 1 C26 CONECT H3 1 C27 CONECT H4 1 C28 CONECT H5 1 C29 CONECT H6 1 C20 CONECT H7 1 C11 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C08 CONECT H11 1 C01 CONECT H12 1 C01 CONECT H13 1 C01 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C09 CONECT H20 1 C09 CONECT H21 1 C09 CONECT H22 1 C06 CONECT H23 1 C04 CONECT H24 1 C04 CONECT H25 1 C32 CONECT H26 1 N35 CONECT H27 1 N35 CONECT H28 1 N01 CONECT H29 1 N01 CONECT H30 1 C31 END HET 31I 66 HETSYN 31I (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime HETSYN 2 31I thoxyphenyl)-1-(1-isopropylphthalazin-2(1H)-yl)prop-2-e HETSYN 3 31I n-1-one HETNAM 31I (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet HETNAM 2 31I hoxyphenyl}-1-[(1S)-1-(propan-2-yl)phthalazin-2(1H)-yl] HETNAM 3 31I prop-2-en-1-one FORMUL 31I C27 H30 N6 O3 RESIDUE 31J 45 CONECT C21 3 C11 C18 O22 CONECT C23 3 C08 O22 O24 CONECT C01 4 O02 H1 H2 H3 CONECT O02 2 C01 C03 CONECT C03 4 O02 C04 H4 H5 CONECT C04 4 C03 O05 H6 H7 CONECT O05 2 C04 C06 CONECT C06 4 O05 C07 H8 H9 CONECT C07 4 C06 C08 H10 H11 CONECT C08 3 C23 C07 C09 CONECT C09 3 C08 C10 C11 CONECT C10 4 C09 H12 H13 H14 CONECT C11 3 C21 C09 C12 CONECT C12 3 C11 C13 H15 CONECT C13 3 C12 O14 C16 CONECT O14 2 C13 C15 CONECT C15 4 O14 H16 H17 H18 CONECT C16 3 C13 O17 C18 CONECT O17 2 C16 H19 CONECT C18 3 C21 C16 C19 CONECT C19 4 C18 H20 H21 H22 CONECT O22 2 C21 C23 CONECT O24 1 C23 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C06 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 C07 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C12 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 O17 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C19 END HET 31J 45 HETNAM 31J 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-di HETNAM 2 31J methyl-2H-chromen-2-one FORMUL 31J C17 H22 O6 RESIDUE 31K 40 CONECT C22 3 C12 C21 H1 CONECT C19 4 C18 O20 H2 H3 CONECT C18 4 C19 N16 H4 H5 CONECT C10 3 C09 C11 C12 CONECT C13 3 C12 C14 H6 CONECT C01 4 C03 H7 H8 H9 CONECT C03 3 C01 C04 C11 CONECT C04 3 C03 O05 C06 CONECT O05 2 C04 H10 CONECT C06 3 C04 O07 C09 CONECT O07 2 C06 C08 CONECT C08 4 O07 H11 H12 H13 CONECT C09 3 C10 C06 H14 CONECT C11 3 C10 C03 H15 CONECT C12 3 C22 C10 C13 CONECT C14 3 C13 C15 H16 CONECT C15 3 C14 N16 C21 CONECT N16 3 C18 C15 C17 CONECT C17 4 N16 H17 H18 H19 CONECT O20 2 C19 C21 CONECT C21 3 C22 C15 O20 CONECT H1 1 C22 CONECT H2 1 C19 CONECT H3 1 C19 CONECT H4 1 C18 CONECT H5 1 C18 CONECT H6 1 C13 CONECT H7 1 C01 CONECT H8 1 C01 CONECT H9 1 C01 CONECT H10 1 O05 CONECT H11 1 C08 CONECT H12 1 C08 CONECT H13 1 C08 CONECT H14 1 C09 CONECT H15 1 C11 CONECT H16 1 C14 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C17 END HET 31K 40 HETNAM 31K 2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzo HETNAM 2 31K xazin-7-yl)phenol FORMUL 31K C17 H19 N1 O3 RESIDUE 31L 43 CONECT C10 3 C11 C12 C09 CONECT C11 3 C10 C03 H1 CONECT C12 3 C10 C13 C17 CONECT C14 3 C15 C13 H2 CONECT C15 3 C14 C16 N18 CONECT C16 3 C15 C17 H3 CONECT C20 4 C19 O21 H4 H5 CONECT C22 4 C23 O21 H6 H7 CONECT C23 4 C22 N18 H8 H9 CONECT C01 4 C03 H10 H11 H12 CONECT C03 3 C11 C01 C04 CONECT C04 3 C03 O05 C06 CONECT O05 2 C04 H13 CONECT C06 3 C04 O07 C09 CONECT O07 2 C06 C08 CONECT C08 4 O07 H14 H15 H16 CONECT C09 3 C10 C06 H17 CONECT C13 3 C12 C14 H18 CONECT C17 3 C12 C16 H19 CONECT N18 3 C15 C23 C19 CONECT C19 4 C20 N18 H20 H21 CONECT O21 2 C20 C22 CONECT H1 1 C11 CONECT H2 1 C14 CONECT H3 1 C16 CONECT H4 1 C20 CONECT H5 1 C20 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C01 CONECT H11 1 C01 CONECT H12 1 C01 CONECT H13 1 O05 CONECT H14 1 C08 CONECT H15 1 C08 CONECT H16 1 C08 CONECT H17 1 C09 CONECT H18 1 C13 CONECT H19 1 C17 CONECT H20 1 C19 CONECT H21 1 C19 END HET 31L 43 HETNAM 31L 3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol FORMUL 31L C18 H21 N1 O3 RESIDUE 31M 75 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT C1' 4 C2' O4' N9 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' C H3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5` H5'' CONECT O5' 2 P C5' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 H61 H62 CONECT C5 3 N7 C6 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT C 3 N3' O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA CTM H CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT CTM 3 N OTM CAM CONECT OTM 1 CTM CONECT CAM 4 CTM NM CBM HAM CONECT NM 3 CAM HNM2 HNM1 CONECT CBM 4 CAM CGM HBM2 HBM3 CONECT CGM 4 CBM SDM HGM3 HGM2 CONECT SDM 2 CGM CEM CONECT CEM 4 SDM HEM1 HEM2 HEM3 CONECT HOP2 1 OP2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H3 1 N3' CONECT H4' 1 C4' CONECT H5` 1 C5' CONECT H5'' 1 C5' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT HA 1 CA CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HAM 1 CAM CONECT HNM2 1 NM CONECT HNM1 1 NM CONECT HBM2 1 CBM CONECT HBM3 1 CBM CONECT HGM3 1 CGM CONECT HGM2 1 CGM CONECT HEM1 1 CEM CONECT HEM2 1 CEM CONECT HEM3 1 CEM CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET 31M 75 HETNAM 31M 3'-deoxy-3'-[(L-methionyl-L-phenylalanyl)amino]adenosin HETNAM 2 31M e 5'-(dihydrogen phosphate) FORMUL 31M C24 H33 N8 O8 P1 S1 RESIDUE 31N 65 CONECT C2 3 C3 C1 N5 CONECT C3 3 C2 N C8 CONECT C7 3 F C6 C8 CONECT C9 4 C10 C8 H1 H2 CONECT C10 4 C9 C11 O27 H3 CONECT C11 4 C10 C12 O16 C17 CONECT C12 4 C11 C13 H4 H5 CONECT C13 4 C12 C14 H6 H7 CONECT C15 4 C14 O16 H8 H9 CONECT C18 4 C14 C17 H10 H11 CONECT N19 3 C20 C14 H27 CONECT C20 4 N19 C21 H12 H28 CONECT C21 3 C20 N22 C26 CONECT C 3 C1 C4 H13 CONECT F 1 C7 CONECT N 2 C3 C4 CONECT O 2 C4 C33 CONECT C1 3 C2 C H14 CONECT C4 3 C N O CONECT N5 2 C2 C6 CONECT C6 3 C7 N5 H15 CONECT C8 3 C3 C7 C9 CONECT C14 4 C13 C15 C18 N19 CONECT O16 2 C11 C15 CONECT C17 4 C11 C18 H16 H17 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 N28 CONECT C24 3 C23 C25 O31 CONECT C25 3 C24 C26 H18 CONECT C26 3 C21 C25 H19 CONECT O27 2 C10 H20 CONECT N28 3 C23 C29 H21 CONECT C29 3 N28 C30 O32 CONECT C30 4 C29 O31 H22 H23 CONECT O31 2 C24 C30 CONECT O32 1 C29 CONECT C33 4 O H24 H25 H26 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C20 CONECT H13 1 C CONECT H14 1 C1 CONECT H15 1 C6 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 O27 CONECT H21 1 N28 CONECT H22 1 C30 CONECT H23 1 C30 CONECT H24 1 C33 CONECT H25 1 C33 CONECT H26 1 C33 CONECT H27 1 N19 CONECT H28 1 C20 END HET 31N 65 HETNAM 31N 6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyr HETNAM 2 31N idin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl} HETNAM 3 31N amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one FORMUL 31N C26 H28 F1 N5 O5 RESIDUE 31O 51 CONECT CAW 4 OAU H1 H2 H3 CONECT OAU 2 CAW CAT CONECT CAT 3 OAU OAV CAS CONECT OAV 1 CAT CONECT CAS 4 CAT CBD CAI H4 CONECT CBD 4 CAS H5 H6 H7 CONECT CAI 4 CAS NAH CAJ H8 CONECT NAH 2 CAI CAG CONECT CAJ 3 CAI NAN NAK CONECT NAN 2 CAJ NAO CONECT NAO 2 NAN CAP CONECT CAP 3 NAO CAR NAK CONECT CAR 4 CAP H9 H10 H11 CONECT NAK 3 CAJ CAP CAE CONECT CAE 3 NAK CAF CAD CONECT CAF 3 CAE CAA H12 CONECT CAA 3 CAF CAB H13 CONECT CAB 3 CAA OAL CAC CONECT OAL 2 CAB CAM CONECT CAM 4 OAL H14 H15 H16 CONECT CAC 3 CAB CAD H17 CONECT CAD 3 CAE CAC CAG CONECT CAG 3 NAH CAD CAQ CONECT CAQ 3 CAG CAX CBB CONECT CAX 3 CAQ CAY H18 CONECT CAY 3 CAX CAZ H19 CONECT CAZ 3 CAY CL1 CBA CONECT CL1 1 CAZ CONECT CBA 3 CAZ CBB H20 CONECT CBB 3 CAQ CBA H21 CONECT H1 1 CAW CONECT H2 1 CAW CONECT H3 1 CAW CONECT H4 1 CAS CONECT H5 1 CBD CONECT H6 1 CBD CONECT H7 1 CBD CONECT H8 1 CAI CONECT H9 1 CAR CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAF CONECT H13 1 CAA CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 CAC CONECT H18 1 CAX CONECT H19 1 CAY CONECT H20 1 CBA CONECT H21 1 CBB END HET 31O 51 HETNAM 31O methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-meth HETNAM 2 31O yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pro HETNAM 3 31O panoate FORMUL 31O C22 H21 Cl1 N4 O3 RESIDUE 31P 54 CONECT CAW 4 OAU H1 H2 H3 CONECT OAU 2 CAW CAT CONECT CAT 3 OAU OAV CAS CONECT OAV 1 CAT CONECT CAS 4 CAT CBD CAI H4 CONECT CBD 4 CAS CBE H5 H6 CONECT CBE 4 CBD H7 H8 H9 CONECT CAI 4 CAS NAH CAJ H10 CONECT NAH 2 CAI CAG CONECT CAJ 3 CAI NAN NAK CONECT NAN 2 CAJ NAO CONECT NAO 2 NAN CAP CONECT CAP 3 NAO CAR NAK CONECT CAR 4 CAP H11 H12 H13 CONECT NAK 3 CAJ CAP CAE CONECT CAE 3 NAK CAF CAD CONECT CAF 3 CAE CAA H14 CONECT CAA 3 CAF CAB H15 CONECT CAB 3 CAA OAL CAC CONECT OAL 2 CAB CAM CONECT CAM 4 OAL H16 H17 H18 CONECT CAC 3 CAB CAD H19 CONECT CAD 3 CAE CAC CAG CONECT CAG 3 NAH CAD CAQ CONECT CAQ 3 CAG CAX CBB CONECT CAX 3 CAQ CAY H20 CONECT CAY 3 CAX CAZ H21 CONECT CAZ 3 CAY CL1 CBA CONECT CL1 1 CAZ CONECT CBA 3 CAZ CBB H22 CONECT CBB 3 CAQ CBA H23 CONECT H1 1 CAW CONECT H2 1 CAW CONECT H3 1 CAW CONECT H4 1 CAS CONECT H5 1 CBD CONECT H6 1 CBD CONECT H7 1 CBE CONECT H8 1 CBE CONECT H9 1 CBE CONECT H10 1 CAI CONECT H11 1 CAR CONECT H12 1 CAR CONECT H13 1 CAR CONECT H14 1 CAF CONECT H15 1 CAA CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 CAM CONECT H19 1 CAC CONECT H20 1 CAX CONECT H21 1 CAY CONECT H22 1 CBA CONECT H23 1 CBB END HET 31P 54 HETNAM 31P methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-meth HETNAM 2 31P yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]but HETNAM 3 31P anoate FORMUL 31P C23 H23 Cl1 N4 O3 RESIDUE 31Q 28 CONECT O01 1 C02 CONECT C02 3 O01 O03 C04 CONECT O03 2 C02 H1 CONECT C04 3 C02 C05 C16 CONECT C05 3 C04 C06 H4 CONECT C06 3 C05 C07 H3 CONECT C07 3 C06 HG C15 CONECT HG 2 C07 SG CONECT SG 2 HG CB CONECT CB 4 SG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA H2 H CONECT C 3 CA O OXT CONECT O 1 C CONECT C15 3 C07 C16 H11 CONECT C16 3 C04 C15 H12 CONECT H1 1 O03 CONECT H4 1 C05 CONECT H3 1 C06 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H2 1 N CONECT H 1 N CONECT H11 1 C15 CONECT H12 1 C16 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 31Q 28 HETNAM 31Q (4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury FORMUL 31Q C10 H11 Hg1 N1 O4 S1 RESIDUE 31R 37 CONECT O11 1 C6 CONECT C6 3 O11 O1 C5 CONECT O1 2 C6 C2 CONECT C2 3 O1 C7 C3 CONECT C7 3 C2 C8 H1 CONECT C8 3 C7 O12 C9 CONECT O12 2 C8 H2 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 C13 C3 CONECT C13 3 C4 C14 C18 CONECT C14 3 C13 C15 H4 CONECT C15 3 C14 C16 H5 CONECT C16 3 C15 C17 H6 CONECT C17 3 C16 C18 H7 CONECT C18 3 C13 C17 H8 CONECT C3 3 C2 C4 C10 CONECT C10 3 C3 C9 H9 CONECT C9 3 C8 C10 C19 CONECT C19 4 C9 C20 H10 H11 CONECT C20 4 C19 C21 H12 H13 CONECT C21 3 C20 O23 O22 CONECT O23 2 C21 H14 CONECT O22 1 C21 CONECT H1 1 C7 CONECT H2 1 O12 CONECT H3 1 C5 CONECT H4 1 C14 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C18 CONECT H9 1 C10 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 O23 END HET 31R 37 HETNAM 31R 3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic a HETNAM 2 31R cid FORMUL 31R C18 H14 O5 RESIDUE 31S 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL7 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C5 CONECT C8 4 C2 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 O14 CONECT O13 2 C12 HO13 CONECT O14 1 C12 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C18 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO13 1 O13 END HET 31S 45 HETSYN 31S PS315 HETNAM 31S (2Z)-3-(biphenyl-4-yl)-5-(4-chlorophenyl)pent-2-enoic a HETNAM 2 31S cid FORMUL 31S C23 H19 Cl1 O2 RESIDUE 31T 44 CONECT C8 3 C3 C7 H1 CONECT C3 3 C8 O1 C4 CONECT O1 2 C3 H2 CONECT C4 3 C3 O9 N5 CONECT O9 1 C4 CONECT N5 3 C4 N6 H3 CONECT N6 2 N5 C7 CONECT C7 3 C8 N6 C10 CONECT C10 4 C7 C11 H4 H5 CONECT C11 4 C10 C12 H6 H7 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 O18 CONECT C14 3 C13 C15 H8 CONECT O18 2 C13 H9 CONECT C17 3 C12 C16 H10 CONECT C16 3 C17 C15 C19 CONECT C15 3 C14 C16 O22 CONECT O22 2 C15 C21 CONECT C21 3 O22 O23 C20 CONECT O23 1 C21 CONECT C20 3 C21 C19 H11 CONECT C19 3 C16 C20 C24 CONECT C24 3 C19 C25 C29 CONECT C25 3 C24 C26 H12 CONECT C26 3 C25 C27 H13 CONECT C27 3 C26 C28 H14 CONECT C28 3 C27 C29 H15 CONECT C29 3 C24 C28 H16 CONECT H1 1 C8 CONECT H2 1 O1 CONECT H3 1 N5 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C14 CONECT H9 1 O18 CONECT H10 1 C17 CONECT H11 1 C20 CONECT H12 1 C25 CONECT H13 1 C26 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C29 END HET 31T 44 HETNAM 31T 4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-y HETNAM 2 31T l)ethyl]pyridazin-3(2H)-one FORMUL 31T C21 H16 N2 O5 RESIDUE 31U 55 CONECT N5 3 C4 HN5 HN5A CONECT C4 4 N5 C33 C14 H4 CONECT C33 4 C4 C17 H33 H33A CONECT C17 4 C33 C12 C49 H17 CONECT C12 4 C17 H12 H12A H12B CONECT C49 4 C17 H49 H49A H49B CONECT C14 3 C4 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C32 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C32 H3 H3A CONECT C32 4 N1 C3 H32 H32A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C21 C27 CONECT C21 3 C28 N46 N47 CONECT N46 2 C21 HN46 CONECT N47 3 C21 HN47 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H4 1 C4 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H27 1 C27 CONECT H26 1 C26 END HET 31U 55 HETNAM 31U D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide FORMUL 31U C19 H29 N5 O2 RESIDUE 31V 63 CONECT C2 3 C3 C1 H1 CONECT C3 3 C2 C4 H2 CONECT N4 3 C10 N5 C16 CONECT C5 3 C4 C H3 CONECT N6 3 C22 C1 C24 CONECT C7 3 N C6 H4 CONECT C9 3 O N3 C8 CONECT C10 3 N4 C12 N3 CONECT C11 3 C12 C13 N5 CONECT C12 3 C10 C11 H5 CONECT C13 4 C11 C15 C14 H6 CONECT C15 4 C13 C14 H7 H8 CONECT C18 3 C19 C17 H9 CONECT C20 3 C21 C19 H10 CONECT C21 3 C20 C16 H11 CONECT C22 3 N6 N7 H12 CONECT O 1 C9 CONECT N3 3 C9 C10 H13 CONECT C14 4 C13 C15 H14 H15 CONECT N5 2 N4 C11 CONECT C16 3 N4 C21 C17 CONECT C19 3 C18 C20 H16 CONECT C17 3 C18 C16 H17 CONECT C8 4 C9 N H18 H19 CONECT N 3 C7 C8 N1 CONECT N1 2 N N2 CONECT N2 2 N1 C6 CONECT C6 3 C7 N2 C4 CONECT C4 3 C3 C5 C6 CONECT C 3 C5 O1 C1 CONECT O1 2 C C26 CONECT C26 4 O1 H20 H21 H22 CONECT C1 3 C2 N6 C CONECT C24 3 N6 C23 H23 CONECT C23 3 C24 C25 N7 CONECT C25 4 C23 H24 H25 H26 CONECT N7 2 C22 C23 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C18 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 N3 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C19 CONECT H17 1 C17 CONECT H18 1 C8 CONECT H19 1 C8 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C25 END HET 31V 63 HETNAM 31V N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-meth HETNAM 2 31V oxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triaz HETNAM 3 31V ol-1-yl}acetamide FORMUL 31V C27 H26 N8 O2 RESIDUE 31W 48 CONECT C2 4 C3 C1 H1 H2 CONECT C3 4 C2 C1 H3 H4 CONECT C5 3 C13 C4 C6 CONECT C7 3 C11 C6 C8 CONECT C9 3 C10 N1 H5 CONECT C10 3 C9 S H6 CONECT C11 3 C7 C12 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C5 C12 H9 CONECT C15 3 C14 C16 H10 CONECT C18 4 O F2 F1 F CONECT C20 3 C14 C19 H11 CONECT O1 1 C CONECT C 3 O1 N2 N CONECT N2 3 C C14 H12 CONECT C14 3 C15 C20 N2 CONECT C19 3 C20 C17 H13 CONECT C17 3 C19 O C16 CONECT O 2 C18 C17 CONECT F2 1 C18 CONECT F1 1 C18 CONECT F 1 C18 CONECT C16 3 C15 C17 H14 CONECT N 3 C C1 C4 CONECT C1 4 C2 C3 N H15 CONECT C4 4 C5 N H16 H17 CONECT C6 3 C5 C7 H18 CONECT C8 3 C7 S N1 CONECT S 2 C10 C8 CONECT N1 2 C9 C8 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C15 CONECT H11 1 C20 CONECT H12 1 N2 CONECT H13 1 C19 CONECT H14 1 C16 CONECT H15 1 C1 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C6 END HET 31W 48 HETNAM 31W 1-cyclopropyl-1-[3-(1,3-thiazol-2-yl)benzyl]-3-[4-(trif HETNAM 2 31W luoromethoxy)phenyl]urea FORMUL 31W C21 H18 F3 N3 O2 S1 RESIDUE 31X 52 CONECT C2 3 C3 N2 O CONECT C3 3 C2 C8 C4 CONECT C5 3 C6 C4 H1 CONECT C7 3 C8 C6 H2 CONECT C9 3 C10 C11 N CONECT C10 3 C9 O2 O1 CONECT C11 3 C9 C12 H3 CONECT C12 3 C11 C13 C26 CONECT C13 3 C12 N3 C14 CONECT C15 3 C20 C14 C16 CONECT C18 3 C17 C19 H4 CONECT C20 3 C15 C19 H5 CONECT C21 3 C22 C16 H6 CONECT C22 3 C21 C23 H7 CONECT O2 2 C10 H8 CONECT O1 1 C10 CONECT C26 3 C12 N C25 CONECT N 3 C9 C26 C CONECT C 4 N C1 H9 H10 CONECT C1 3 C N2 N1 CONECT N2 2 C2 C1 CONECT C8 3 C3 C7 H11 CONECT C6 3 C5 C7 H12 CONECT C4 3 C3 C5 H13 CONECT O 2 C2 N1 CONECT N1 2 C1 O CONECT C25 3 C26 C24 H14 CONECT C24 3 C25 N3 H15 CONECT N3 2 C13 C24 CONECT C14 3 C13 C15 C23 CONECT C23 3 C22 C14 H16 CONECT C16 3 C15 C21 C17 CONECT C17 3 C18 C16 H17 CONECT C19 3 C18 C20 H18 CONECT H1 1 C5 CONECT H2 1 C7 CONECT H3 1 C11 CONECT H4 1 C18 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 O2 CONECT H9 1 C CONECT H10 1 C CONECT H11 1 C8 CONECT H12 1 C6 CONECT H13 1 C4 CONECT H14 1 C25 CONECT H15 1 C24 CONECT H16 1 C23 CONECT H17 1 C17 CONECT H18 1 C19 END HET 31X 52 HETNAM 31X 4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)m HETNAM 2 31X ethyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid FORMUL 31X C27 H18 N4 O3 RESIDUE 31Y 54 CONECT C2 3 N C1 C4 CONECT C3 3 N1 N H1 CONECT N4 2 C9 C10 CONECT C5 3 C6 C4 H2 CONECT N6 3 C22 C19 C16 CONECT C7 4 N3 C8 H3 H4 CONECT C9 3 N4 C8 H5 CONECT C10 3 N4 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C11 C8 H8 CONECT C13 3 C18 C14 N5 CONECT C15 3 C16 C14 H9 CONECT C18 3 C13 C17 H10 CONECT C20 4 O C19 H11 H12 CONECT C21 4 C22 O H13 H14 CONECT C22 4 N6 C21 H15 H16 CONECT O 2 C20 C21 CONECT C19 4 N6 C20 H17 H18 CONECT C16 3 N6 C15 C17 CONECT C14 3 C13 C15 H19 CONECT C17 3 C18 C16 H20 CONECT N5 3 C13 C H21 CONECT C 3 N5 N1 C1 CONECT N1 2 C3 C CONECT N 2 C2 C3 CONECT C1 3 C2 C N2 CONECT N2 2 C1 C6 CONECT C6 3 C5 N2 N3 CONECT C4 3 C2 C5 H22 CONECT N3 3 C7 C6 H23 CONECT C8 3 C7 C9 C12 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C14 CONECT H20 1 C17 CONECT H21 1 N5 CONECT H22 1 C4 CONECT H23 1 N3 END HET 31Y 54 HETNAM 31Y N~4~-[4-(morpholin-4-yl)phenyl]-N~6~-(pyridin-3-ylmethy HETNAM 2 31Y l)pyrido[3,2-d]pyrimidine-4,6-diamine FORMUL 31Y C23 H23 N7 O1 RESIDUE 31Z 57 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 N4 H4 CONECT N4 3 C3 C5 C10 CONECT C5 3 N4 O6 N7 CONECT O6 1 C5 CONECT N7 3 C5 C8 H5 CONECT C8 3 C2 N7 O9 CONECT O9 1 C8 CONECT C10 4 N4 C11 C15 H6 CONECT C11 4 C10 C12 H7 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C13 4 C12 N14 H11 H12 CONECT N14 3 C13 C15 C16 CONECT C15 4 C10 N14 H14 H15 CONECT C16 4 N14 C17 H16 H17 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C32 CONECT C21 3 C20 C22 O24 CONECT C22 3 C17 C21 F23 CONECT F23 1 C22 CONECT O24 2 C21 C25 CONECT C25 3 O24 C26 C30 CONECT C26 3 C25 C27 H20 CONECT C27 3 C26 C28 H21 CONECT C28 3 C27 C29 H22 CONECT C29 3 C28 C30 CL CONECT C30 3 C25 C29 H23 CONECT CL 1 C29 CONECT C32 3 C20 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 H24 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N7 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C30 CONECT H24 1 O34 END HET 31Z 57 HETNAM 31Z 2-(3-chlorophenoxy)-3-fluoro-4-{[(3S)-3-(5-methyl-2,4-d HETNAM 2 31Z ioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methy HETNAM 3 31Z l}benzoic acid FORMUL 31Z C24 H23 Cl1 F1 N3 O5 RESIDUE 320 47 CONECT F31 1 C28 CONECT C28 3 F31 C29 C27 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C23 H30 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C23 H26 CONECT C23 3 C30 C26 C22 CONECT C22 4 C23 C21 H22 H22A CONECT C21 3 C22 O25 N20 CONECT O25 1 C21 CONECT N20 3 C21 C19 HN20 CONECT C19 3 N20 O24 N18 CONECT O24 1 C19 CONECT N18 3 C19 C14 HN18 CONECT C14 3 N18 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 F17 C11 CONECT F17 1 C16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 O10 CONECT O10 2 C11 C6 CONECT C6 3 O10 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 H4 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 N9 CONECT C1 3 C6 C2 C7 CONECT N9 3 C2 C8 HN9 CONECT C8 3 N9 C7 H8 CONECT C7 3 C1 C8 H7 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN20 1 N20 CONECT HN18 1 N18 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H7 1 C7 END HET 320 47 HETNAM 320 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyr HETNAM 2 320 idin-4-yloxy)phenyl]carbamoyl}acetamide FORMUL 320 C22 H16 F2 N4 O3 RESIDUE 321 59 CONECT O31 1 S35 CONECT S35 4 O31 O30 C19 N26 CONECT O30 1 S35 CONECT C19 4 S35 H19 H19A H19B CONECT N26 3 S35 C8 HN26 CONECT C8 3 N26 C3 C5 CONECT C3 3 C8 C2 H3 CONECT C5 3 C8 C9 H5 CONECT C9 3 C5 S34 C7 CONECT S34 4 C9 O28 O29 C11 CONECT O28 1 S34 CONECT O29 1 S34 CONECT C11 4 S34 C14 H11 H11A CONECT C14 3 C11 N24 C13 CONECT N24 2 C14 C7 CONECT C7 3 C9 N24 C2 CONECT C2 3 C3 C7 H2 CONECT C13 3 C14 C15 C16 CONECT C15 3 C13 O32 C12 CONECT O32 2 C15 HO32 CONECT C16 3 C13 O27 N25 CONECT O27 1 C16 CONECT N25 3 C16 C21 N23 CONECT C21 4 N25 C20 H21 H21A CONECT C20 4 C21 C22 H20 H20A CONECT C22 4 C20 C18 C17 H22 CONECT C18 4 C22 H18 H18A H18B CONECT C17 4 C22 H17 H17A H17B CONECT N23 2 N25 C12 CONECT C12 3 C15 N23 C10 CONECT C10 3 C12 C4 S33 CONECT C4 3 C10 C1 H4 CONECT S33 2 C10 C6 CONECT C6 3 S33 C1 H6 CONECT C1 3 C4 C6 H1 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HN26 1 N26 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H2 1 C2 CONECT HO32 1 O32 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 END HET 321 59 HETNAM 321 N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl HETNAM 2 321 -2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothi HETNAM 3 321 azin-7-yl}methanesulfonamide FORMUL 321 C22 H24 N4 O6 S3 RESIDUE 322 37 CONECT C10 3 C9 O2 O3 CONECT C8 3 N1 S1 S2 CONECT C9 4 C10 N1 H9 H9A CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C12 CONECT C6 4 C5 C7 H6 H6A CONECT C3 3 C4 O1 C14 CONECT C2 4 C1 O1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT C7 4 C6 S1 C11 H7 CONECT BR1 1 C12 CONECT BR2 1 C13 CONECT N1 3 C8 C9 C11 CONECT S1 2 C8 C7 CONECT O1 2 C3 C2 CONECT C11 3 C7 N1 O4 CONECT C12 3 C5 BR1 C13 CONECT C13 3 BR2 C12 C14 CONECT C14 3 C3 C13 O5 CONECT O2 1 C10 CONECT S2 1 C8 CONECT O3 2 C10 HO3 CONECT O4 1 C11 CONECT O5 2 C14 HO5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H7 1 C7 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET 322 37 HETNAM 322 [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2- HETNAM 2 322 thioxo-1,3-thiazolidin-3-yl]acetic acid FORMUL 322 C14 H13 Br2 N1 O5 S2 RESIDUE 323 53 CONECT C1 3 C18 C2 C5 CONECT O1 2 C3 C4 CONECT N1 3 C12 C16 C17 CONECT C10 3 C11 C2 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N1 C11 C13 CONECT C13 3 C12 C3 H13 CONECT C14 4 N2 H114 H214 H314 CONECT C15 4 N2 H115 H215 H315 CONECT C16 4 N1 H116 H216 H316 CONECT C17 4 N1 H117 H217 H317 CONECT C18 3 C1 C19 C23 CONECT C19 3 C18 C20 H19 CONECT O2 1 C24 CONECT N2 3 C14 C15 C7 CONECT C2 3 C1 C10 C3 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C25 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 C24 CONECT C24 3 O2 C23 O3 CONECT C25 3 C21 O4 H25 CONECT O3 1 C24 CONECT C3 3 O1 C13 C2 CONECT O4 1 C25 CONECT C4 3 O1 C5 C6 CONECT C5 3 C1 C4 C9 CONECT C6 3 C4 C7 H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C5 C8 H9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H314 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H315 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H316 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H317 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 END HET 323 53 HETSYN 323 5-Carboxy-N,N'-tetramethyl rhodamine HETNAM 323 2-[3,6-bis(dimethylamino)xanthen-9-yl]-5-methanoyl-benz HETNAM 2 323 oate FORMUL 323 C25 H22 N2 O4 RESIDUE 324 41 CONECT O24 1 S22 CONECT S22 4 O24 O23 C25 N21 CONECT O23 1 S22 CONECT C25 4 S22 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT N21 3 S22 C17 HN21 CONECT C17 3 N21 C18 C16 CONECT C18 3 C17 F20 C13 CONECT F20 1 C18 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 F19 C13 CONECT F19 1 C14 CONECT C13 3 C18 C14 C11 CONECT C11 3 C13 O12 C9 CONECT O12 1 C11 CONECT C9 3 C11 C8 C2 CONECT C8 3 C9 N7 H8 CONECT C2 3 C9 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C3 3 C2 N7 N4 CONECT N7 3 C8 C3 H14 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 CL10 CONECT CL10 1 C6 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HN21 1 N21 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H14 1 N7 END HET 324 41 HETNAM 324 N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl] HETNAM 2 324 -2,4-difluorophenyl}propane-1-sulfonamide FORMUL 324 C17 H14 Cl1 F2 N3 O3 S1 RESIDUE 325 47 CONECT O30 1 C16 CONECT C16 3 O30 C17 C13 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 F28 C21 CONECT F28 1 C22 CONECT C21 3 C22 N23 C20 CONECT N23 3 C21 S24 HN23 CONECT S24 4 N23 C26 O27 O25 CONECT C26 4 S24 C31 H26 H26A CONECT C31 4 C26 H31 H31A H31B CONECT O27 1 S24 CONECT O25 1 S24 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 F29 CONECT F29 1 C18 CONECT C13 3 C16 C11 C14 CONECT C11 3 C13 C12 C10 CONECT C12 3 C11 C7 H12 CONECT C10 3 C11 N15 N9 CONECT N15 3 C10 C14 H16 CONECT C14 3 C13 N15 H14 CONECT N9 2 C10 C8 CONECT C8 3 N9 C7 H8 CONECT C7 3 C12 C8 C6 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 N4 H5 CONECT N4 2 C5 C3 CONECT C3 3 N4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT HN23 1 N23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H16 1 N15 END HET 325 47 HETSYN 325 PLX3203 HETNAM 325 N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyr HETNAM 2 325 idin-3-yl)carbonyl]phenyl}ethanesulfonamide FORMUL 325 C21 H16 F2 N4 O3 S1 RESIDUE 326 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 S7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N11 CONECT C6 3 C1 C5 C17 CONECT S7 4 C2 O8 O9 O10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT O10 2 S7 H10 CONECT N11 3 C5 N12 C15 CONECT N12 2 N11 C13 CONECT C13 3 N12 C14 C21 CONECT C14 3 C13 C15 N20 CONECT C15 3 N11 C14 O17 CONECT C17 4 C6 H171 H172 H173 CONECT O17 2 C15 H17 CONECT N19 2 N20 C25 CONECT N20 2 C14 N19 CONECT C21 4 C13 H211 H212 H213 CONECT O22 2 C23 H22 CONECT C23 3 O22 C24 O26 CONECT C24 3 C23 C25 C27 CONECT C25 3 N19 C24 C30 CONECT O26 1 C23 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 S31 CONECT C30 3 C25 C29 H30 CONECT S31 4 C29 O32 O33 O34 CONECT O32 1 S31 CONECT O33 1 S31 CONECT O34 2 S31 H34 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 O10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 O22 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H34 1 O34 END HET 326 49 HETSYN 326 2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H-PY HETSYN 2 326 RAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID HETNAM 326 2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-1 HETNAM 2 326 H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID FORMUL 326 C18 H16 N4 O9 S2 RESIDUE 327 28 CONECT C1 4 C7 C8 N1 H1 CONECT C2 3 N1 N2 C4 CONECT C3 3 C4 C6 O1 CONECT C7 4 C1 O1 H7 H7A CONECT C8 4 C1 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT N1 3 C1 C2 HN1 CONECT N2 2 C2 HN2 CONECT C4 3 C2 C3 S1 CONECT S1 2 C4 C5 CONECT C5 3 S1 C6 H5 CONECT C6 3 C3 C5 H6 CONECT O1 2 C3 C7 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 END HET 327 28 HETNAM 327 (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin- HETNAM 2 327 5(2H)-imine FORMUL 327 C10 H14 N2 O1 S1 RESIDUE 328 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 C4 CONECT C7 2 C3 N25 CONECT C9 4 O18 H9 H9A H9B CONECT C10 4 C15 N11 H10 H10A CONECT C12 4 C13 N11 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 N17 H14 CONECT C15 4 C10 C14 H15 H15A CONECT C16 3 C6 N11 O8 CONECT C19 3 C20 C24 O18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 H21 CONECT C24 3 C19 C23 H24 CONECT N25 1 C7 CONECT C6 3 C1 C16 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT N17 3 C14 C23 HN17 CONECT N11 3 C10 C12 C16 CONECT O8 1 C16 CONECT O18 2 C9 C19 CONECT C23 3 C24 N17 N22 CONECT N22 2 C21 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN17 1 N17 END HET 328 45 HETNAM 328 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carb HETNAM 2 328 onyl)benzonitrile FORMUL 328 C19 H20 N4 O2 RESIDUE 329 22 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 O1 C6 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 C8 H3 CONECT C4 4 C3 H4 H4A H4B CONECT N1 2 C5 C8 CONECT C5 3 N1 N2 C6 CONECT N2 3 C5 HN2 HN2A CONECT C6 3 C2 C5 S1 CONECT S1 2 C6 C7 CONECT C7 3 C1 S1 H7 CONECT C8 4 C3 N1 H8 H8A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET 329 22 HETNAM 329 (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-a HETNAM 2 329 mine FORMUL 329 C8 H10 N2 O1 S1 RESIDUE 32A 36 CONECT C1 3 C2 C5 O1 CONECT C2 3 C1 N1 O2 CONECT C3 3 N2 N3 S1 CONECT C4 3 C6 C8 O1 CONECT C5 3 C1 C8 H5 CONECT C6 2 C4 C7 CONECT C7 2 C6 C9 CONECT N1 3 C2 N2 HN1 CONECT N2 3 C3 N1 HN2 CONECT N3 3 C3 C10 HN3 CONECT C9 4 C7 C11 H9 H9A CONECT C8 3 C4 C5 H8 CONECT O2 1 C2 CONECT C10 4 N3 H10 H10A H10B CONECT S1 1 C3 CONECT O1 2 C1 C4 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET 32A 36 HETNAM 32A 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazi HETNAM 2 32A necarbothioamide FORMUL 32A C13 H17 N3 O2 S1 RESIDUE 32B 67 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 N23 H6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C7 H8 CONECT C7 3 C6 C8 C20 CONECT C8 3 C7 C9 O12 CONECT C9 3 C4 C8 O10 CONECT O10 2 C9 C11 CONECT C11 4 O10 H9 H10 H11 CONECT O12 2 C8 C13 CONECT C13 3 O12 C14 C18 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 C16 H13 CONECT C16 3 C15 C17 H14 CONECT C17 3 C16 C18 CL CONECT C18 3 C13 C17 H15 CONECT CL 1 C17 CONECT C20 3 C7 O21 O22 CONECT O21 2 C20 H16 CONECT O22 1 C20 CONECT N23 3 C3 C24 C28 CONECT C24 4 N23 C25 H18 H19 CONECT C25 4 C24 C26 H20 H21 CONECT C26 4 C25 C27 H22 H23 CONECT C27 4 C26 C28 N29 H24 CONECT C28 4 N23 C27 H25 H26 CONECT N29 3 C27 C30 C35 CONECT C30 3 N29 C31 H27 CONECT C31 3 C30 C32 C37 CONECT C32 3 C31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 H28 CONECT C35 3 N29 N34 O36 CONECT O36 1 C35 CONECT C37 4 C31 H29 H30 H31 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C18 CONECT H16 1 O21 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C30 CONECT H28 1 N34 CONECT H29 1 C37 CONECT H30 1 C37 CONECT H31 1 C37 END HET 32B 67 HETNAM 32B 2-(3-chlorophenoxy)-3-methoxy-4-{(1R)-1-[(3S)-3-(5-meth HETNAM 2 32B yl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1- HETNAM 3 32B yl]propyl}benzoic acid FORMUL 32B C27 H30 Cl1 N3 O6 RESIDUE 32C 69 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 N4 H4 CONECT N4 3 C3 C5 C10 CONECT C5 3 N4 O6 N7 CONECT O6 1 C5 CONECT N7 3 C5 C8 H5 CONECT C8 3 C2 N7 O9 CONECT O9 1 C8 CONECT C10 4 N4 C11 C15 H6 CONECT C11 4 C10 C12 H7 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C13 4 C12 N14 H11 H12 CONECT N14 3 C13 C15 C16 CONECT C15 4 C10 N14 H14 H15 CONECT C16 4 N14 C17 C21 H16 CONECT C17 4 C16 C18 H17 H18 CONECT C18 4 C17 C19 C20 H19 CONECT C19 4 C18 H20 H21 H22 CONECT C20 4 C18 H23 H24 H25 CONECT C21 3 C16 C22 C26 CONECT C22 3 C21 C23 H26 CONECT C23 3 C22 C24 H27 CONECT C24 3 C23 C25 C36 CONECT C25 3 C24 C26 O28 CONECT C26 3 C21 C25 F27 CONECT F27 1 C26 CONECT O28 2 C25 C29 CONECT C29 3 O28 C30 C34 CONECT C30 3 C29 C31 H28 CONECT C31 3 C30 C32 H29 CONECT C32 3 C31 C33 H30 CONECT C33 3 C32 C34 CL CONECT C34 3 C29 C33 H31 CONECT C36 3 C24 O37 O38 CONECT O37 1 C36 CONECT O38 2 C36 H32 CONECT CL 1 C33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N7 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C22 CONECT H27 1 C23 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C32 CONECT H31 1 C34 CONECT H32 1 O38 END HET 32C 69 HETNAM 32C 2-(3-chlorophenoxy)-3-fluoro-4-{(1R)-3-methyl-1-[(3S)-3 HETNAM 2 32C -(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)pipe HETNAM 3 32C ridin-1-yl]butyl}benzoic acid FORMUL 32C C28 H31 Cl1 F1 N3 O5 RESIDUE 32D 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 F7 CONECT C6 3 C1 C5 H6 CONECT F7 1 C5 CONECT C8 3 C4 N9 N34 CONECT N9 2 C8 C10 CONECT C10 4 C3 N9 C11 C24 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H22 CONECT C24 3 C10 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 N27 H26 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 C30 CONECT C29 3 C24 C28 H29 CONECT C30 4 C28 F31 F32 H30 CONECT F31 1 C30 CONECT F32 1 C30 CONECT N34 3 C8 H341 H342 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H30 1 C30 END HET 32D 48 HETNAM 32D (1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-p HETNAM 2 32D yrimidin-5-ylphenyl)-1H-isoindol-3-amine FORMUL 32D C24 H16 F3 N5 RESIDUE 32E 69 CONECT C31 3 C30 C32 H1 CONECT C23 3 C22 C24 H2 CONECT C22 3 C23 C21 H3 CONECT C30 3 C31 C29 H4 CONECT C32 3 C31 C33 H5 CONECT C34 3 C29 C33 H6 CONECT C24 3 C23 C25 C36 CONECT C21 3 C22 C26 C16 CONECT C29 3 C30 C34 O28 CONECT C25 3 C24 C26 O28 CONECT C26 3 C21 C25 F27 CONECT C33 3 C32 C34 CL CONECT C3 3 C2 N4 H7 CONECT C2 3 C3 C8 C1 CONECT C8 3 C2 N7 O9 CONECT C5 3 N7 N4 O6 CONECT C36 3 C24 O37 O38 CONECT C12 4 C11 C13 H8 H9 CONECT C11 4 C12 C10 H10 H11 CONECT C13 4 C12 N14 H12 H13 CONECT C15 4 C10 N14 H14 H15 CONECT C10 4 C11 C15 N4 H16 CONECT C1 4 C2 H17 H18 H19 CONECT C19 4 C18 H20 H21 H22 CONECT C20 4 C18 H23 H24 H25 CONECT C17 4 C16 C18 H26 H27 CONECT C16 4 C21 C17 N14 H28 CONECT C18 4 C19 C20 C17 H29 CONECT N7 3 C8 C5 H30 CONECT N4 3 C3 C5 C10 CONECT N14 3 C13 C15 C16 CONECT O9 1 C8 CONECT O6 1 C5 CONECT O37 1 C36 CONECT O38 2 C36 H32 CONECT O28 2 C29 C25 CONECT F27 1 C26 CONECT CL 1 C33 CONECT H1 1 C31 CONECT H2 1 C23 CONECT H3 1 C22 CONECT H4 1 C30 CONECT H5 1 C32 CONECT H6 1 C34 CONECT H7 1 C3 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C10 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C17 CONECT H27 1 C17 CONECT H28 1 C16 CONECT H29 1 C18 CONECT H30 1 N7 CONECT H32 1 O38 END HET 32E 69 HETNAM 32E 2-(3-chlorophenoxy)-3-fluoro-4-{(1S)-3-methyl-1-[(3S)-3 HETNAM 2 32E -(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)pipe HETNAM 3 32E ridin-1-yl]butyl}benzoic acid FORMUL 32E C28 H31 Cl1 F1 N3 O5 RESIDUE 32F 34 CONECT O22 2 C20 H22 CONECT C20 3 O22 O21 C18 CONECT O21 1 C20 CONECT C18 4 C20 O2 H181 H182 CONECT C8 3 N11 N9 C5 CONECT N11 3 C8 C10 H11 CONECT C10 3 N11 O19 C12 CONECT O19 1 C10 CONECT C12 3 C10 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 N9 CONECT N9 2 C8 C13 CONECT C3 3 C2 C5 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C4 O2 CONECT C4 3 C1 C6 H4 CONECT O2 2 C18 C1 CONECT C5 3 C8 C3 C6 CONECT C6 3 C4 C5 H6 CONECT H22 1 O22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11 1 N11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 END HET 32F 34 HETNAM 32F 2-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenoxy]ethano HETNAM 2 32F ic acid FORMUL 32F C16 H12 N2 O4 RESIDUE 32G 63 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CAN CONECT OAB 1 CAX CONECT CAE 3 CAY NBD HAE CONECT CAF 4 CAG CAH HAF HAFA CONECT CAG 4 CAF CAK HAG HAGA CONECT CAH 4 CAF CAL HAH HAHA CONECT CAI 4 CAJ CAM HAI HAIA CONECT CAJ 4 CAI CAN HAJ HAJA CONECT CAK 4 CAG CAY HAK HAKA CONECT CAL 4 CAH CBC HAL HALA CONECT CAM 4 CAI NBD HAM HAMA CONECT CAN 4 N9 CAJ HAN HANA CONECT CAO 4 SAW CBF HAO HAOA CONECT NAS 2 NAT CAY CONECT NAT 2 NAS NBD CONECT NAU 3 CAX CBF HNAU CONECT NAV 3 CAX CBG HNAV CONECT SAW 2 CAO CBC CONECT CAX 3 OAB NAU NAV CONECT CAY 3 CAE CAK NAS CONECT CBC 4 CAL SAW CBG HBC CONECT NBD 3 CAE CAM NAT CONECT CBF 4 CAO NAU CBG HBF CONECT CBG 4 NAV CBC CBF HBG CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAU 1 NAU CONECT HNAV 1 NAV CONECT HBC 1 CBC CONECT HBF 1 CBF CONECT HBG 1 CBG END HET 32G 63 HETNAM 32G (3aS,4S,6aR)-4-(5-{1-[4-(6-amino-9H-purin-9-yl)butyl]-1 HETNAM 2 32G H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d] HETNAM 3 32G imidazol-2(3H)-one FORMUL 32G C21 H30 N10 O1 S1 RESIDUE 32H 27 CONECT C4 3 C3 C5 H1 CONECT N2 1 C14 CONECT C7 3 C6 C13 C8 CONECT C6 3 C7 C1 C5 CONECT C9 3 C8 C10 O2 CONECT C13 3 C7 S1 BR1 CONECT C8 3 C7 C9 C12 CONECT C1 3 C6 C2 H2 CONECT C2 3 C1 C3 H3 CONECT C3 3 C4 C2 BR2 CONECT C5 3 C4 C6 H4 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 O1 N1 CONECT O1 1 C11 CONECT N1 3 C11 C12 H5 CONECT C12 3 C8 N1 S1 CONECT S1 2 C13 C12 CONECT BR1 1 C13 CONECT C14 2 N2 C10 CONECT O2 2 C9 H6 CONECT BR2 1 C3 CONECT H1 1 C4 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C5 CONECT H5 1 N1 CONECT H6 1 O2 END HET 32H 27 HETSYN 32H Br2-A769662core HETNAM 32H 2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydroth HETNAM 2 32H ieno[2,3-b]pyridine-5-carbonitrile FORMUL 32H C14 H6 Br2 N2 O2 S1 RESIDUE 32J 38 CONECT C4 3 C20 C3 C5 CONECT N2 1 C20 CONECT C7 3 C6 S1 CL1 CONECT C6 3 C7 C8 C1 CONECT C9 3 C8 C10 H1 CONECT C13 3 C8 C12 H2 CONECT C20 2 C4 N2 CONECT C8 3 C6 C9 C13 CONECT C18 3 C19 C17 H3 CONECT C16 3 C15 C17 H4 CONECT C19 3 C18 C14 O1 CONECT C1 3 C6 C2 C5 CONECT C2 3 C1 N1 S1 CONECT N1 3 C2 C3 H5 CONECT C3 3 C4 N1 O3 CONECT C5 3 C4 C1 O2 CONECT S1 2 C7 C2 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 C12 C14 CONECT C12 3 C13 C11 H7 CONECT C14 3 C19 C11 C15 CONECT C15 3 C16 C14 H8 CONECT C17 3 C18 C16 H9 CONECT O1 2 C19 H10 CONECT O2 2 C5 H11 CONECT O3 1 C3 CONECT CL1 1 C7 CONECT H1 1 C9 CONECT H2 1 C13 CONECT H3 1 C18 CONECT H4 1 C16 CONECT H5 1 N1 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 O1 CONECT H11 1 O2 END HET 32J 38 HETSYN 32J Cl-A769662 HETNAM 32J 2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6, HETNAM 2 32J 7-dihydrothieno[2,3-b]pyridine-5-carbonitrile FORMUL 32J C20 H11 Cl1 N2 O3 S1 RESIDUE 32K 61 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 N4 H4 CONECT N4 3 C3 C5 C10 CONECT C5 3 N4 O6 N7 CONECT O6 1 C5 CONECT N7 3 C5 C8 H5 CONECT C8 3 C2 N7 O9 CONECT O9 1 C8 CONECT C10 4 N4 C11 C15 H6 CONECT C11 4 C10 C12 H7 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C13 4 C12 N14 H11 H12 CONECT N14 3 C13 C15 C16 CONECT C15 4 C10 N14 H14 H15 CONECT C16 4 N14 C17 H16 H17 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C33 CONECT C21 3 C20 C22 O25 CONECT C22 3 C17 C21 O23 CONECT O23 2 C22 C24 CONECT C24 4 O23 H20 H21 H22 CONECT O25 2 C21 C26 CONECT C26 3 O25 C27 C31 CONECT C27 3 C26 C28 H23 CONECT C28 3 C27 C29 H24 CONECT C29 3 C28 C30 H25 CONECT C30 3 C29 C31 CL CONECT C31 3 C26 C30 H26 CONECT CL 1 C30 CONECT C33 3 C20 O34 O35 CONECT O34 2 C33 H27 CONECT O35 1 C33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N7 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C31 CONECT H27 1 O34 END HET 32K 61 HETNAM 32K 2-(3-chlorophenoxy)-3-methoxy-4-{[(3S)-3-(5-methyl-2,4- HETNAM 2 32K dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]meth HETNAM 3 32K yl}benzoic acid FORMUL 32K C25 H26 Cl1 N3 O6 RESIDUE 32L 35 CONECT N 3 CA H1 H2 CONECT CA 4 N CB CH H4 CONECT CB 4 CA CG H5 H6 CONECT CG 4 CB CD1 CD2 H7 CONECT CD1 4 CG H8 H9 H10 CONECT CD2 4 CG H11 H12 H13 CONECT CH 4 CA OH CM H14 CONECT OH 2 CH H15 CONECT CM 4 CH C H16 H17 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C C9 CONECT C9 4 OXT C10 H18 H19 CONECT C10 4 C9 H20 H21 H22 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CD1 CONECT H9 1 CD1 CONECT H10 1 CD1 CONECT H11 1 CD2 CONECT H12 1 CD2 CONECT H13 1 CD2 CONECT H14 1 CH CONECT H15 1 OH CONECT H16 1 CM CONECT H17 1 CM CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C10 CONECT H21 1 C10 CONECT H22 1 C10 END HET 32L 35 HETNAM 32L ethyl (3S,4S)-4-amino-3-hydroxy-6-methylheptanoate FORMUL 32L C10 H21 N1 O3 RESIDUE 32O 20 CONECT O5' 2 C5' H1 CONECT C5' 4 O5' C4' H2 H3 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H5 CONECT O3' 2 C3' H6 CONECT C2' 4 C3' O2' C1' H7 CONECT O2' 2 C2' H8 CONECT C1' 4 O4' C2' O1' H9 CONECT O1' 2 C1' H10 CONECT H1 1 O5' CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C3' CONECT H6 1 O3' CONECT H7 1 C2' CONECT H8 1 O2' CONECT H9 1 C1' CONECT H10 1 O1' END HET 32O 20 HETNAM 32O beta-L-ribofuranose FORMUL 32O C5 H10 O5 RESIDUE 32P 74 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT S1 4 O1 O2 O3 C7 CONECT O1 2 S1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C7 4 C5 S1 H71 H72 CONECT C8 3 O1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O4 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT O4 2 C10 C15 CONECT C14 3 C12 N2 O6 CONECT C15 4 O4 C16 H151 H152 CONECT C16 3 C15 N1 O5 CONECT N1 3 C16 C22 HN1 CONECT O5 1 C16 CONECT N2 3 C14 C17 HN2 CONECT O6 1 C14 CONECT C17 4 N2 C18 C25 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C20 C23 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 N1 C21 H221 H222 CONECT N3 3 C23 HN31 HN32 CONECT C23 4 C19 N3 H231 H232 CONECT C24 3 C25 C29 H24 CONECT C25 3 C17 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 F1 CONECT C29 3 C24 C28 H29 CONECT F1 1 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 END HET 32P 74 HETNAM 32P 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUO HETNAM 2 32P ROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFO HETNAM 3 32P NATE FORMUL 32P C29 H34 F1 N3 O6 S1 RESIDUE 32Q 54 CONECT P11 4 C3 C11 O12 O13 CONECT C1 4 C3 C6 H11 H12 CONECT C3 4 P11 C1 N10 H31 CONECT C6 4 C1 C8 H61 H62 CONECT C8 3 C6 C17 C22 CONECT N10 3 C3 H101 H102 CONECT C11 4 P11 C13 H111 H112 CONECT O12 1 P11 CONECT C13 4 C11 C15 C16 H131 CONECT O13 2 P11 H132 CONECT C15 3 C13 O23 O24 CONECT C16 4 C13 C18 H161 H162 CONECT C17 3 C8 C19 H171 CONECT C18 3 C16 C36 C40 CONECT C19 3 C17 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C8 C21 H221 CONECT C23 4 N24 C38 H231 H232 CONECT O23 1 C15 CONECT O24 2 C15 H3 CONECT N24 3 C23 H241 H242 CONECT C36 3 C18 C37 H361 CONECT C37 3 C36 C38 H371 CONECT C38 3 C23 C37 C39 CONECT C39 3 C38 C40 H391 CONECT C40 3 C18 C39 H401 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 O13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H3 1 O24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H361 1 C36 CONECT H371 1 C37 CONECT H391 1 C39 CONECT H401 1 C40 END HET 32Q 54 HETNAM 32Q (2S)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-p HETNAM 2 32Q henylpropyl](hydroxy)phosphoryl]propanoic acid FORMUL 32Q C20 H27 N2 O4 P1 RESIDUE 32R 54 CONECT P11 4 C3 C11 O12 O13 CONECT C1 4 C3 C6 H11 H12 CONECT C3 4 P11 C1 N10 H31 CONECT C6 4 C1 C8 H61 H62 CONECT C8 3 C6 C17 C22 CONECT N10 3 C3 H101 H102 CONECT C11 4 P11 C13 H111 H112 CONECT O12 1 P11 CONECT C13 4 C11 C15 C16 H131 CONECT O13 2 P11 H1 CONECT C15 3 C13 O23 O24 CONECT C16 4 C13 C18 H161 H162 CONECT C17 3 C8 C19 H171 CONECT C18 3 C16 C36 C40 CONECT C19 3 C17 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C8 C21 H221 CONECT C23 4 N24 C38 H231 H232 CONECT O23 1 C15 CONECT O24 2 C15 H3 CONECT N24 3 C23 H241 H242 CONECT C36 3 C18 C37 H361 CONECT C37 3 C36 C38 H371 CONECT C38 3 C23 C37 C39 CONECT C39 3 C38 C40 H391 CONECT C40 3 C18 C39 H401 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H3 1 O24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H361 1 C36 CONECT H371 1 C37 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H1 1 O13 END HET 32R 54 HETNAM 32R (2R)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-p HETNAM 2 32R henylpropyl](hydroxy)phosphoryl]propanoic acid FORMUL 32R C20 H27 N2 O4 P1 RESIDUE 32S 24 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 SEL CONECT CE2 3 CD2 NE1 CZ2 CONECT SEL 2 CD2 CZ3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CZ3 HZ2 CONECT CZ3 3 SEL CZ2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT END HET 32S 24 HETNAM 32S (S)-2-AMINO-3-(4H-SELENOLO[3,2-B]-PYRROL-6-YL)-PROPIONI HETNAM 2 32S C ACID FORMUL 32S C9 H10 N2 O2 Se1 RESIDUE 32T 24 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 SUL CONECT CE2 3 CD2 NE1 CZ2 CONECT SUL 2 CD2 CZ3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CZ3 HZ2 CONECT CZ3 3 SUL CZ2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT END HET 32T 24 HETNAM 32T (S)-2-AMINO-3-(4H-THIENO[3,2-B]-PYRROL-6-YL)-PROPIONIC HETNAM 2 32T ACID FORMUL 32T C9 H10 N2 O2 S1 RESIDUE 32U 57 CONECT N13 3 C5 H113 H213 CONECT C5 4 N13 C14 C33 H5 CONECT C14 3 C5 O32 N1 CONECT O32 1 C14 CONECT C33 4 C5 C6 H133 H233 CONECT C6 3 C33 C8 C12 CONECT C8 3 C6 C9 H8 CONECT C12 3 C6 C11 H12A CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H12 H22 CONECT C3 4 C2 C4 H13 H23 CONECT C4 4 N1 C3 H14 H24 CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H124 H224 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C21 C29 CONECT C21 3 C28 N46 N47 CONECT N46 3 C21 H146 H246 CONECT N47 3 C21 H147 H247 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H113 1 N13 CONECT H213 1 N13 CONECT H5 1 C5 CONECT H133 1 C33 CONECT H233 1 C33 CONECT H8 1 C8 CONECT H12A 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT HN23 1 N23 CONECT H124 1 C24 CONECT H224 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H146 1 N46 CONECT H147 1 N47 CONECT H247 1 N47 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H246 1 N46 END HET 32U 57 HETNAM 32U D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prol HETNAM 2 32U inamide FORMUL 32U C22 H28 N5 O2 1+ RESIDUE 32V 37 CONECT C1 3 C3 C4 S1 CONECT C2 3 N1 N2 N3 CONECT N1 3 C2 C4 C9 CONECT N2 2 C2 C3 CONECT C3 3 C1 N2 C5 CONECT C4 3 C1 N1 O1 CONECT S1 2 C1 C6 CONECT C5 3 C3 C6 C7 CONECT C6 3 S1 C5 H1 CONECT N3 3 C2 C10 H2 CONECT C7 2 C5 C8 CONECT C8 2 C7 H3 CONECT O1 1 C4 CONECT C9 4 N1 C13 H4 H5 CONECT C10 4 N3 C11 C12 H6 CONECT C11 4 C10 C15 H7 H8 CONECT C12 4 C10 C14 H9 H10 CONECT C13 4 C9 H11 H12 H13 CONECT C14 4 C12 C15 H14 H15 CONECT C15 4 C11 C14 H16 H17 CONECT H1 1 C6 CONECT H2 1 N3 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 END HET 32V 37 HETNAM 32V 2-(cyclopentylamino)-3-ethyl-7-ethynylthieno[3,2-d]pyri HETNAM 2 32V midin-4(3H)-one FORMUL 32V C15 H17 N3 O1 S1 RESIDUE 32W 51 CONECT O1 1 C3 CONECT C3 3 O1 N C4 CONECT N 3 C3 C2 H CONECT C2 4 N C1 H21C H22C CONECT C1 4 C2 O H11C H12C CONECT O 2 C1 C CONECT C 4 O HC1 HC2 HC3 CONECT C4 3 C3 C22 C5 CONECT C22 3 C4 C21 H22 CONECT C21 3 C22 C7 H21 CONECT C7 3 C21 C6 N1 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT N1 3 C7 C8 H1 CONECT C8 3 N1 N3 N2 CONECT N3 2 C8 C15 CONECT C15 3 N3 C10 C14 CONECT C10 3 C15 C9 C11 CONECT C9 3 C10 N2 H9 CONECT N2 2 C8 C9 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C16 3 C12 C20 C17 CONECT C20 3 C16 C19 H20 CONECT C19 3 C20 N4 H19 CONECT N4 2 C19 C18 CONECT C18 3 N4 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H 1 N CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H22 1 C22 CONECT H5 1 C5 CONECT H21 1 C21 CONECT H6 1 C6 CONECT H1 1 N1 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H18 1 C18 END HET 32W 51 HETNAM 32W N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)am HETNAM 2 32W ino]benzamide FORMUL 32W C23 H21 N5 O2 RESIDUE 32X 20 CONECT C10 3 C11 N09 H1 CONECT C11 4 C10 C12 H2 H3 CONECT C12 3 C11 C02 C06 CONECT N01 3 C02 H4 H5 CONECT C02 3 C12 N01 C03 CONECT C03 3 C02 C04 H6 CONECT C04 3 C03 C05 H7 CONECT C05 3 C04 C06 H8 CONECT C06 3 C12 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 2 C10 C07 CONECT H1 1 C10 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 N01 CONECT H5 1 N01 CONECT H6 1 C03 CONECT H7 1 C04 CONECT H8 1 C05 END HET 32X 20 HETNAM 32X 5-aminoisoquinolin-1(4H)-one FORMUL 32X C9 H8 N2 O1 RESIDUE 32Y 19 CONECT C10 3 C11 C09 H1 CONECT C11 3 C10 C12 C05 CONECT C12 3 C11 C02 I13 CONECT N01 3 C02 H2 H3 CONECT C02 3 C12 N01 C03 CONECT C03 3 C02 C04 H4 CONECT C04 3 C03 C05 H5 CONECT C05 3 C11 C04 O06 CONECT O06 2 C05 C07 CONECT C07 3 O06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C10 C07 H6 CONECT I13 1 C12 CONECT H1 1 C10 CONECT H2 1 N01 CONECT H3 1 N01 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C09 END HET 32Y 19 HETNAM 32Y 6-amino-5-iodo-2H-chromen-2-one FORMUL 32Y C9 H6 I1 N1 O2 RESIDUE 32Z 48 CONECT O01 1 C02 CONECT C02 3 O01 N03 C22 CONECT N03 3 C02 C04 H031 CONECT C04 4 N03 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 3 C05 C07 C22 CONECT C07 3 C06 O08 C19 CONECT O08 2 C07 C09 CONECT C09 4 O08 C10 H091 H092 CONECT C10 4 C09 C11 H102 H101 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H122 H121 CONECT N13 3 C12 C14 C18 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 N13 C17 H181 H182 CONECT C19 3 C07 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C02 C06 C21 CONECT H031 1 N03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 END HET 32Z 48 HETNAM 32Z 5-[4-(piperidin-1-yl)butoxy]-3,4-dihydroisoquinolin-1(2 HETNAM 2 32Z H)-one FORMUL 32Z C18 H26 N2 O2 RESIDUE 330 51 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 O1 N1 CONECT C6 3 C3 N1 O2 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 O5 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C4 C14 C15 CONECT C14 3 C1 C13 N2 CONECT C15 3 C13 C16 C17 CONECT C16 3 C15 C18 N2 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C20 O3 CONECT C20 3 C18 C19 H20 CONECT C21 4 C22 N2 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 O4 H231 H232 CONECT O1 1 C5 CONECT N1 3 C5 C6 HN1 CONECT O2 1 C6 CONECT O3 2 C19 HO3 CONECT O5 2 C8 C24 CONECT C24 4 O5 H241 H242 H243 CONECT N2 3 C14 C16 C21 CONECT O4 2 C23 HO4 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HO4 1 O4 END HET 330 51 HETNAM 330 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROL HETNAM 2 330 O[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE FORMUL 330 C24 H20 N2 O5 RESIDUE 331 71 CONECT C1 3 N2 C3 C4 CONECT N2 3 C1 C5 H36 CONECT C3 3 C1 C6 F7 CONECT C4 3 C1 C8 H37 CONECT C5 3 N2 N9 O10 CONECT C6 3 C3 C11 H38 CONECT F7 1 C3 CONECT C8 3 C4 C11 H39 CONECT N9 3 C5 C12 C13 CONECT O10 1 C5 CONECT C11 3 C6 C8 F14 CONECT C12 4 N9 C15 H40 H41 CONECT C13 4 N9 C16 H42 H43 CONECT F14 1 C11 CONECT C15 4 C12 C17 H44 H45 CONECT C16 4 C13 C18 H46 H47 CONECT C17 3 C15 C19 C20 CONECT C18 4 C16 C21 H48 H49 CONECT C19 3 C17 C22 H50 CONECT C20 3 C17 C23 H51 CONECT C21 4 C18 C24 H52 H53 CONECT C22 3 C19 C25 H54 CONECT C23 3 C20 C25 H55 CONECT C24 4 C21 C26 H56 H57 CONECT C25 3 C22 C23 O27 CONECT C26 4 C24 C28 H58 H59 CONECT O27 2 C25 C29 CONECT C28 4 C26 H60 H61 H62 CONECT C29 4 O27 C30 C31 C32 CONECT C30 3 C29 O33 O34 CONECT C31 4 C29 C35 H63 H64 CONECT C32 4 C29 H65 H66 H67 CONECT O33 2 C30 H33 CONECT O34 1 C30 CONECT C35 4 C31 H69 H70 H71 CONECT H36 1 N2 CONECT H37 1 C4 CONECT H38 1 C6 CONECT H39 1 C8 CONECT H40 1 C12 CONECT H41 1 C12 CONECT H42 1 C13 CONECT H43 1 C13 CONECT H44 1 C15 CONECT H45 1 C15 CONECT H46 1 C16 CONECT H47 1 C16 CONECT H48 1 C18 CONECT H49 1 C18 CONECT H50 1 C19 CONECT H51 1 C20 CONECT H52 1 C21 CONECT H53 1 C21 CONECT H54 1 C22 CONECT H55 1 C23 CONECT H56 1 C24 CONECT H57 1 C24 CONECT H58 1 C26 CONECT H59 1 C26 CONECT H60 1 C28 CONECT H61 1 C28 CONECT H62 1 C28 CONECT H63 1 C31 CONECT H64 1 C31 CONECT H65 1 C32 CONECT H66 1 C32 CONECT H67 1 C32 CONECT H33 1 O33 CONECT H69 1 C35 CONECT H70 1 C35 CONECT H71 1 C35 END HET 331 71 HETSYN 331 GW2331 HETNAM 331 (2S)-2-(4-[2-(3-[2,4-DIFLUOROPHENYL]-1-HEPTYLUREIDO)ETH HETNAM 2 331 YL]PHENOXY)-2-METHYLBUTYRIC ACID FORMUL 331 C27 H36 F2 N2 O4 RESIDUE 332 42 CONECT C9 4 O10 C11 H9 H9A CONECT O10 2 C9 C3 CONECT C3 3 O10 C4 C2 CONECT C4 3 C3 C6 S5 CONECT C6 3 C4 N23 N7 CONECT N23 3 C6 HN23 HN2A CONECT N7 2 C6 C11 CONECT C8 4 C11 O12 H8 H8A CONECT C11 4 C9 N7 C8 H11 CONECT O12 2 C8 C13 CONECT C13 3 O12 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C22 C15 CONECT C22 4 C16 C21 H22 H22A CONECT C21 4 C22 N20 H21 H21A CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C15 H19 H19A CONECT C15 3 C16 C19 C14 CONECT C14 3 C13 C15 H14 CONECT S5 2 C4 C1 CONECT C1 3 S5 C2 H1 CONECT C2 3 C3 C1 H2 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H14 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 END HET 332 42 HETNAM 332 (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]- HETNAM 2 332 2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine FORMUL 332 C17 H19 N3 O2 S1 RESIDUE 333 42 CONECT C36 3 C35 C31 H36 CONECT C35 3 C36 O39 C34 CONECT O39 2 C35 C38 CONECT C38 4 O39 O37 H381 H382 CONECT O37 2 C38 C34 CONECT C34 3 C35 O37 C33 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C36 C32 O28 CONECT O28 2 C31 C23 CONECT C23 3 O28 N22 C24 CONECT N22 2 C23 C21 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N26 H25 CONECT N26 2 C25 C21 CONECT C21 3 N22 N26 O17 CONECT O17 2 C21 C14 CONECT C14 3 O17 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 N3 CONECT N3 3 C11 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET 333 42 HETNAM 333 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHEN HETNAM 2 333 OXY]PYRIMIDINE FORMUL 333 C20 H14 N4 O4 RESIDUE 334 34 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CV' C4' CONECT CV' 4 C3' H32' H33' H34' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' BR5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT BR5' 1 C5' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H32' 1 CV' CONECT H33' 1 CV' CONECT H34' 1 CV' CONECT HC4' 1 C4' END HET 334 34 HETSYN 334 CRA_9334 HETNAM 334 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-BROM HETNAM 2 334 O-4-METHYLBENZENOLATE FORMUL 334 C15 H13 Br1 N4 O1 RESIDUE 335 69 CONECT C32 4 C33 C1 H321 H322 CONECT C33 3 C32 C4A C4B CONECT C4A 3 C33 C5A H4A CONECT C4B 3 C33 C5B H4B CONECT C5A 3 C4A C36 H5A CONECT C5B 3 C4B C36 H5B CONECT C36 3 C5A C5B C37 CONECT C37 4 C36 F38 F39 P40 CONECT F38 1 C37 CONECT F39 1 C37 CONECT P40 4 C37 O41 O42 O43 CONECT O41 2 P40 H41 CONECT O42 2 P40 H42 CONECT O43 1 P40 CONECT C1 4 C32 C12 C51 N61 CONECT C12 4 C1 C13 H121 H122 CONECT C13 3 C12 C1A C1B CONECT C1A 3 C13 C2A H1A CONECT C1B 3 C13 C2B H1B CONECT C2A 3 C1A C16 H2A CONECT C2B 3 C1B C16 H2B CONECT C16 3 C2A C2B C17 CONECT C17 4 C16 F18 F19 P20 CONECT F18 1 C17 CONECT F19 1 C17 CONECT P20 4 C17 O21 O22 O23 CONECT O21 2 P20 H21 CONECT O22 2 P20 H22 CONECT O23 1 P20 CONECT C51 3 C1 C6A C6B CONECT C6A 3 C51 C53 H6A CONECT C6B 3 C51 C54 H6B CONECT C55 3 C53 C54 H55 CONECT C53 3 C6A C55 H53 CONECT C54 3 C6B C55 H54 CONECT N61 3 C1 N62 C7B CONECT N62 2 N61 N63 CONECT N63 2 N62 C7A CONECT C7A 3 N63 C7B C8A CONECT C7B 3 N61 C7A C8B CONECT C8A 3 C7A C9A H8A CONECT C8B 3 C7B C9B H8B CONECT C9A 3 C8A C9B H9A CONECT C9B 3 C8B C9A H9B CONECT H321 1 C32 CONECT H322 1 C32 CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H41 1 O41 CONECT H42 1 O42 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H21 1 O21 CONECT H22 1 O22 CONECT H6A 1 C6A CONECT H6B 1 C6B CONECT H55 1 C55 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H8A 1 C8A CONECT H8B 1 C8B CONECT H9A 1 C9A CONECT H9B 1 C9B END HET 335 69 HETNAM 335 [4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSP HETNAM 2 335 HONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL](DIFLUORO)MET HETNAM 3 335 HYLPHOSPHONIC ACID FORMUL 335 C29 H25 F4 N3 O6 P2 RESIDUE 336 67 CONECT C1 4 N12 C13 H11 H12 CONECT C4 4 C6 C13 C33 H4 CONECT C6 4 C4 C9 H61 H62 CONECT C9 4 C6 N12 H91 H92 CONECT N12 3 C1 C9 C65 CONECT C13 4 C1 C4 H131 H132 CONECT CL16 1 C19 CONECT C17 3 C29 C41 H17 CONECT C19 3 CL16 C20 C35 CONECT C20 3 C19 C42 H20 CONECT C22 4 C25 C42 H221 H222 CONECT C25 4 C22 C41 H251 H252 CONECT C28 3 C35 BR38 C40 CONECT C29 3 C17 C30 BR37 CONECT C30 3 C29 N32 H30 CONECT N32 2 C30 C39 CONECT C33 4 C4 C39 C40 H33 CONECT C35 3 C19 C28 H35 CONECT BR37 1 C29 CONECT BR38 1 C28 CONECT C39 3 N32 C33 C41 CONECT C40 3 C28 C33 C42 CONECT C41 3 C17 C25 C39 CONECT C42 3 C20 C22 C40 CONECT C43 4 C46 C49 H431 H432 CONECT C46 4 C43 N54 H461 H462 CONECT C49 4 C43 C51 C61 H49 CONECT C51 4 C49 C58 H511 H512 CONECT N54 3 C46 C55 C58 CONECT C55 3 N54 N56 O57 CONECT N56 3 C55 H561 H562 CONECT O57 1 C55 CONECT C58 4 C51 N54 H581 H582 CONECT C61 4 C49 C65 H611 H612 CONECT O64 1 C65 CONECT C65 3 N12 C61 O64 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H49 1 C49 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H561 1 N56 CONECT H562 1 N56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H611 1 C61 CONECT H612 1 C61 END HET 336 67 HETSYN 336 SCH66336 HETNAM 336 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5, HETNAM 2 336 6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-YL]-2-OXOE HETNAM 3 336 THYL}PIPERIDINE-1-CARBOXAMIDE FORMUL 336 C27 H31 Br2 Cl1 N4 O2 RESIDUE 337 76 CONECT N1 3 C2 C14 HN1 CONECT C4 3 C7 C10 C3 CONECT C5 3 C6 C2 O8 CONECT C6 3 C5 C7 N16 CONECT C7 3 C4 C6 H7 CONECT C8 3 C15 C1 H8 CONECT C10 4 C4 C13 C11 C12 CONECT C13 4 C10 H13 H13A H13B CONECT C15 3 C8 C16 H15 CONECT C17 3 C16 C18 H17 CONECT C20 4 S17 H20 H20A H20B CONECT C22 3 C23 C25 H22 CONECT C24 4 C23 H24 H24A H24B CONECT C26 3 C14 C25 C47 CONECT C1 3 C8 C18 C76 CONECT C2 3 N1 C5 C3 CONECT C3 3 C4 C2 H3 CONECT C9 4 O8 H9 H9A H9B CONECT C11 4 C10 H11 H11A H11B CONECT C12 4 C10 H12 H12A H12B CONECT C14 3 N1 C26 O15 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C1 H18 CONECT C23 3 C22 C24 C48 CONECT C25 3 C22 C26 H25 CONECT O8 2 C5 C9 CONECT O15 1 C14 CONECT N16 3 C6 S17 HN16 CONECT S17 4 C20 N16 O18 O19 CONECT O18 1 S17 CONECT O19 1 S17 CONECT C47 3 C26 C48 H47 CONECT C48 3 C23 C47 N49 CONECT N49 3 C48 C50 N51 CONECT C50 3 N49 C53 H50 CONECT N51 2 N49 N52 CONECT N52 2 N51 C53 CONECT C53 3 C50 N52 C61 CONECT C61 3 C53 O62 N75 CONECT O62 1 C61 CONECT N75 3 C61 C76 HN75 CONECT C76 4 C1 N75 H76 H76A CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H25 1 C25 CONECT HN16 1 N16 CONECT H47 1 C47 CONECT H50 1 C50 CONECT HN75 1 N75 CONECT H76 1 C76 CONECT H76A 1 C76 END HET 337 76 HETNAM 337 N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfon HETNAM 2 337 yl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-tri HETNAM 3 337 azole-4-carboxamide FORMUL 337 C30 H34 N6 O5 S1 RESIDUE 338 32 CONECT C1 3 C2 C6 O30 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O10 2 C3 C11 CONECT C11 3 O10 N12 C13 CONECT N12 2 C4 C11 CONECT C13 3 C11 C15 C19 CONECT C15 3 C13 C16 C23 CONECT C16 3 C15 C17 C26 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C23 3 C15 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C16 C25 O31 CONECT O30 2 C1 H30 CONECT O31 2 C26 H31 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H30 1 O30 CONECT H31 1 O31 END HET 338 32 HETNAM 338 2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL FORMUL 338 C17 H11 N1 O3 RESIDUE 339 91 CONECT CX 3 CY CZ OX CONECT CY 4 CX N1 C2 HY CONECT CZ 3 CX N9 S12 CONECT OX 1 CX CONECT N1 3 CY C15 HN1 CONECT C2 4 CY C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 N7 N8 H6 CONECT N7 3 C6 HN71 HN72 CONECT N8 3 C6 HN81 HN82 CONECT N9 2 CZ C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 S12 H11 CONECT S12 2 CZ C11 CONECT N13 3 C14 C22 H13 CONECT C14 4 N13 C15 C17 H14 CONECT C15 3 N1 C14 O16 CONECT O16 1 C15 CONECT C17 4 C14 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT N20 3 C21 C31 H20 CONECT C21 4 N20 C22 C24 H21 CONECT C22 3 N13 C21 O23 CONECT O23 1 C22 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 H27 CONECT C28 3 N27 N29 O30 CONECT N29 3 C28 H291 H292 CONECT O30 1 C28 CONECT C31 3 N20 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C35 C42 H34 CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 BR41 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT BR41 1 C38 CONECT C42 4 C34 H421 H422 H423 CONECT HY 1 CY CONECT HN1 1 N1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 N20 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H33 1 N33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET 339 91 HETNAM 339 (S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-( HETNAM 2 339 (S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO) HETNAM 3 339 -3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE FORMUL 339 C29 H45 Br1 N10 O5 S1 RESIDUE 33A 44 CONECT C2 3 C3 C7 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 3 C6 C9 C13 CONECT CL1 1 C2 CONECT C9 3 C8 N10 H9 CONECT N10 3 C9 N12 HN10 CONECT N12 2 N10 C13 CONECT C13 3 C8 N12 C14 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 N16 H15 CONECT N16 3 C15 C18 HN16 CONECT C18 3 N16 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 3 C18 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H15 1 C15 CONECT HN16 1 N16 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET 33A 44 HETNAM 33A N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRR HETNAM 2 33A OLE-2-CARBOXAMIDE FORMUL 33A C21 H17 Cl1 N4 O1 RESIDUE 33B 46 CONECT C1 4 C2 CL1 H1 H1A CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 C6 CONECT C5 3 C4 C7 H5 CONECT C6 3 C4 S6 C8 CONECT S6 4 C6 O61 O62 O63 CONECT C7 3 C5 C9 H7 CONECT C8 3 C6 C9 H8 CONECT C9 3 C7 C8 N10 CONECT N10 2 C9 N11 CONECT N11 2 N10 C12 CONECT C12 3 N11 C13 C14 CONECT C13 3 C12 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C17 S17 CONECT C17 3 C15 C16 N18 CONECT S17 4 C16 O71 O72 O73 CONECT N18 3 C17 C19 HN18 CONECT C19 3 N18 O19 C20 CONECT O19 1 C19 CONECT C20 4 C19 CL2 H20 H20A CONECT O61 1 S6 CONECT O62 2 S6 HO62 CONECT O63 1 S6 CONECT O71 1 S17 CONECT O72 2 S17 HO72 CONECT O73 1 S17 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT CL1 1 C1 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT CL2 1 C20 CONECT H20 1 C20 CONECT H1A 1 C1 CONECT H20A 1 C20 CONECT HO62 1 O62 CONECT HO72 1 O72 END HET 33B 46 HETNAM 33B 3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]ben HETNAM 2 33B zenesulfonic acid} FORMUL 33B C16 H14 Cl2 N4 O8 S2 RESIDUE 33C 52 CONECT CAF 3 CAH CAN H1 CONECT CAH 3 CAF NAQ H2 CONECT CAI 3 CAX CAG H3 CONECT CAJ 3 CAL CAV H4 CONECT CAD 4 CAE CBA H5 H6 CONECT CAE 4 CAD CBB H7 H8 CONECT CAL 3 CAJ CAW H9 CONECT CAN 3 CAF CAY H10 CONECT CAS 3 CAV NAR OAA CONECT CAO 3 CAY CAG H11 CONECT CAP 4 CBB CBA H12 H13 CONECT CAW 3 CAL CAM NBC CONECT CAV 3 CAJ CAS CAK CONECT CBB 4 CAE CAP CBE H14 CONECT CBA 4 CAD CAP CBD H15 CONECT CAZ 3 CAY CAX NAQ CONECT CAY 3 CAN CAO CAZ CONECT CAU 3 NBC CBE OAC CONECT CAX 3 CAI CAZ NAR CONECT NAQ 2 CAH CAZ CONECT CAG 3 CAI CAO H16 CONECT NAR 3 CAS CAX H17 CONECT OAA 1 CAS CONECT CAK 3 CAV CAM H18 CONECT CAM 3 CAW CAK H19 CONECT NBC 3 CAW CAU CAT CONECT CAT 3 NBC OAB CBD CONECT OAB 1 CAT CONECT CBD 4 CBA CAT CBE H20 CONECT CBE 4 CBB CAU CBD H21 CONECT OAC 1 CAU CONECT H1 1 CAF CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAJ CONECT H5 1 CAD CONECT H6 1 CAD CONECT H7 1 CAE CONECT H8 1 CAE CONECT H9 1 CAL CONECT H10 1 CAN CONECT H11 1 CAO CONECT H12 1 CAP CONECT H13 1 CAP CONECT H14 1 CBB CONECT H15 1 CBA CONECT H16 1 CAG CONECT H17 1 NAR CONECT H18 1 CAK CONECT H19 1 CAM CONECT H20 1 CBD CONECT H21 1 CBE END HET 33C 52 HETNAM 33C 4-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoiso HETNAM 2 33C indol-2-yl]-N-(quinolin-8-yl)benzamide FORMUL 33C C25 H21 N3 O3 RESIDUE 33D 21 CONECT C1 4 O1 C2 HC1 HC2 CONECT O1 2 C1 H1 CONECT C3 4 C5 C4 C2 C6 CONECT C5 4 C3 H51 H52 H53 CONECT C4 4 C3 H41 H42 H43 CONECT C2 4 C1 C3 HC3 HC4 CONECT C6 4 C3 H61 H62 H63 CONECT HC1 1 C1 CONECT HC2 1 C1 CONECT H1 1 O1 CONECT HC3 1 C2 CONECT HC4 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET 33D 21 HETNAM 33D 3,3-DIMETHYLBUTAN-1-OL FORMUL 33D C6 H14 O1 RESIDUE 33E 18 CONECT OAC 1 NAM CONECT NAM 3 OAC OAD CAL CONECT OAD 1 NAM CONECT CAL 3 NAM CAH CAJ CONECT CAH 3 CAL CAK H1 CONECT CAJ 3 CAL IAE CAF CONECT IAE 1 CAJ CONECT CAF 3 CAJ CAG H2 CONECT CAG 3 CAF CAK H3 CONECT CAK 3 CAH CAG CAI CONECT CAI 3 CAK OAB NAA CONECT OAB 1 CAI CONECT NAA 3 CAI H4 H5 CONECT H1 1 CAH CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 NAA CONECT H5 1 NAA END HET 33E 18 HETNAM 33E 4-iodo-3-nitrobenzamide FORMUL 33E C7 H5 I1 N2 O3 RESIDUE 33F 78 CONECT C1 3 C3 C11 H1 CONECT C2 3 C4 C11 H2 CONECT C3 3 C1 C12 H3 CONECT C4 3 C2 C12 H4 CONECT C5 3 C7 C13 H5 CONECT C6 3 C8 C13 H6 CONECT C7 3 C5 C14 H7 CONECT C8 3 C6 C14 H8 CONECT C9 3 C10 C15 H9 CONECT C10 3 C9 C16 H10 CONECT C11 3 C1 C2 C25 CONECT C12 3 C3 C4 O40 CONECT C13 3 C5 C6 O41 CONECT C14 3 C7 C8 S48 CONECT C15 3 C9 C17 N30 CONECT C16 3 C10 N31 N32 CONECT C17 3 C15 N34 O36 CONECT C18 3 C22 N35 O37 CONECT C19 4 C20 N32 H19 H19A CONECT C20 4 C19 N33 H20 H20A CONECT C21 4 C22 N32 H21 H21A CONECT C22 4 C18 C21 N33 H22 CONECT C23 4 C26 H23 H23A H23B CONECT C24 4 C27 H24 H24A H24B CONECT C25 4 C11 N35 H25 H25A CONECT C26 4 C23 C27 H26 H26A CONECT C27 4 C24 C26 N34 H27 CONECT C28 4 O40 F42 F43 F44 CONECT C29 4 O41 F45 F46 F47 CONECT N30 2 C15 N31 CONECT N31 2 C16 N30 CONECT N32 3 C16 C19 C21 CONECT N33 3 C20 C22 S48 CONECT N34 3 C17 C27 HN34 CONECT N35 3 C18 C25 HN35 CONECT O36 1 C17 CONECT O37 1 C18 CONECT O38 1 S48 CONECT O39 1 S48 CONECT O40 2 C12 C28 CONECT O41 2 C13 C29 CONECT F42 1 C28 CONECT F43 1 C28 CONECT F44 1 C28 CONECT F45 1 C29 CONECT F46 1 C29 CONECT F47 1 C29 CONECT S48 4 C14 N33 O38 O39 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT HN34 1 N34 CONECT HN35 1 N35 END HET 33F 78 HETNAM 33F N-[(2S)-butan-2-yl]-6-[(3R)-3-{[4-(trifluoromethoxy)ben HETNAM 2 33F zyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl} HETNAM 3 33F piperazin-1-yl]pyridazine-3-carboxamide FORMUL 33F C29 H30 F6 N6 O6 S1 RESIDUE 33G 52 CONECT F32 1 C30 CONECT C30 3 F32 C29 C31 CONECT C29 3 C30 C28 H1 CONECT C28 3 C29 C27 H2 CONECT C27 3 C28 C26 H3 CONECT C31 3 C30 C26 H4 CONECT C26 3 C27 C31 C22 CONECT C22 3 C26 C21 C23 CONECT C21 3 C22 C20 H5 CONECT C20 3 C21 C24 C19 CONECT C24 2 C20 N25 CONECT N25 1 C24 CONECT C19 3 C20 C18 H6 CONECT C23 3 C22 C18 H7 CONECT C18 3 C19 C23 C4 CONECT C4 4 C18 C3 C14 C5 CONECT C3 3 C4 C8 C2 CONECT C8 2 C3 N9 CONECT N9 1 C8 CONECT C2 3 C3 N7 O1 CONECT N7 3 C2 H10 H11 CONECT C14 4 C4 C17 C15 H13 CONECT C17 4 C14 C16 H14 H15 CONECT C16 4 C17 C15 H16 H17 CONECT C15 4 C14 C16 H18 H19 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C13 N11 CONECT C13 4 C10 H20 H21 H22 CONECT N11 3 C10 N12 H23 CONECT N12 2 N11 C6 CONECT C6 3 C5 N12 O1 CONECT O1 2 C2 C6 CONECT H1 1 C29 CONECT H2 1 C28 CONECT H3 1 C27 CONECT H4 1 C31 CONECT H5 1 C21 CONECT H6 1 C19 CONECT H7 1 C23 CONECT H10 1 N7 CONECT H11 1 N7 CONECT H13 1 C14 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 N11 END HET 33G 52 HETNAM 33G (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclo HETNAM 2 33G butyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbo HETNAM 3 33G nitrile FORMUL 33G C25 H20 F1 N5 O1 RESIDUE 33H 64 CONECT C1 3 C13 C15 N1 CONECT C2 3 C3 O2 N1 CONECT C3 4 C2 O1 C12 H1 CONECT O1 2 C3 C4 CONECT O2 1 C2 CONECT O3 1 C16 CONECT C11 4 C6 C10 H2 H3 CONECT C12 4 C3 C23 H4 H5 CONECT C13 3 C1 C14 H6 CONECT C14 3 C13 C17 S1 CONECT C15 3 C1 C16 S1 CONECT C16 3 O3 C15 O4 CONECT C17 2 C14 C18 CONECT C18 2 C17 C19 CONECT C19 4 C18 C20 C21 C22 CONECT C20 4 C19 H7 H8 H9 CONECT C21 4 C19 H10 H11 H12 CONECT C22 4 C19 H13 H14 H15 CONECT C23 4 C12 C24 O5 H16 CONECT C24 4 C23 H17 H18 H19 CONECT N1 3 C1 C2 C5 CONECT C4 4 O1 C5 H20 H21 CONECT C5 4 N1 C4 C6 H22 CONECT C6 4 C11 C5 C7 H23 CONECT C7 4 C6 C8 H24 H25 CONECT C8 4 C7 C9 H26 H27 CONECT C9 4 C8 C10 H28 H29 CONECT C10 4 C11 C9 H30 H31 CONECT S1 2 C14 C15 CONECT O4 2 C16 H32 CONECT O5 2 C23 H33 CONECT H1 1 C3 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C4 CONECT H21 1 C4 CONECT H22 1 C5 CONECT H23 1 C6 CONECT H24 1 C7 CONECT H25 1 C7 CONECT H26 1 C8 CONECT H27 1 C8 CONECT H28 1 C9 CONECT H29 1 C9 CONECT H30 1 C10 CONECT H31 1 C10 CONECT H32 1 O4 CONECT H33 1 O5 END HET 33H 64 HETNAM 33H 3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxom HETNAM 2 33H orpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2 HETNAM 3 33H -carboxylic acid FORMUL 33H C24 H33 N1 O5 S1 RESIDUE 33J 49 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 S1 C5 CONECT C3 3 C16 S1 C4 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT O3 1 C6 CONECT C11 4 C12 C10 H2 H3 CONECT C12 4 C11 C13 H4 H5 CONECT C13 4 C12 C14 H6 H7 CONECT C14 4 C13 C15 H8 H9 CONECT C15 4 C14 C10 H10 H11 CONECT C16 3 C3 C17 C21 CONECT C17 3 C16 C18 H12 CONECT C18 3 C17 C19 H13 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 C21 H15 CONECT C21 3 C16 C20 H16 CONECT S1 2 C2 C3 CONECT C4 3 C3 C5 H17 CONECT C5 3 C2 C4 N1 CONECT N1 3 C5 C6 C9 CONECT C6 3 O3 N1 C7 CONECT C7 4 C6 C8 H18 H19 CONECT C8 4 C7 C9 H20 H21 CONECT C9 4 N1 C8 C10 H22 CONECT C10 4 C11 C15 C9 H23 CONECT H1 1 O1 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C4 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H21 1 C8 CONECT H22 1 C9 CONECT H23 1 C10 END HET 33J 49 HETNAM 33J 3-[(2R)-2-cyclohexyl-5-oxopyrrolidin-1-yl]-5-phenylthio HETNAM 2 33J phene-2-carboxylic acid FORMUL 33J C21 H23 N1 O3 S1 RESIDUE 33N 44 CONECT C4 4 C9 C1 H4 H4A CONECT C5 3 C10 C2 H5 CONECT C6 3 C2 C11 H6 CONECT C7 3 C3 C12 H7 CONECT C8 3 C13 C3 H8 CONECT C10 3 C5 C15 H10 CONECT C13 3 C8 C16 H13 CONECT C15 3 C10 C11 H15 CONECT C17 3 O19 C18 N14 CONECT C20 3 C22 C18 H20 CONECT C21 3 C18 N23 H21 CONECT C22 3 C20 C24 H22 CONECT C24 3 C22 N23 H24 CONECT O19 1 C17 CONECT C18 3 C17 C20 C21 CONECT N23 2 C21 C24 CONECT N14 3 C17 C9 HN14 CONECT C9 4 C4 N14 H9 H9A CONECT C1 4 C4 C3 C2 H1 CONECT C3 3 C7 C8 C1 CONECT C16 3 C13 C12 H16 CONECT C12 3 C7 C16 H12 CONECT C2 3 C5 C6 C1 CONECT C11 3 C6 C15 H11 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN14 1 N14 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1 1 C1 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H11 1 C11 END HET 33N 44 HETSYN 33N N-(3,3-Diphenyl-propyl)-nicotinamide HETNAM 33N N-(3,3-diphenylpropyl)pyridine-3-carboxamide FORMUL 33N C21 H20 N2 O1 RESIDUE 33P 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N7 H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4A H5A1 H5A2 CONECT O4A 2 C5A PA CONECT PA 4 O4A O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA HOA3 CONECT PB 4 O1B O2B O3B O4B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT N7 3 C4A C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 O4B C10 H9 CONECT O4B 2 PB C9 CONECT C10 4 C9 H101 H102 H103 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET 33P 44 HETNAM 33P {3-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4- HETNAM 2 33P YLMETHYL)-AMINO]-2-METHYL-PROPYL}-PHOSPHONIC ACID FORMUL 33P C11 H20 N2 O9 P2 RESIDUE 33R 41 CONECT C15 3 C22 C14 C16 CONECT C17 3 C16 C18 H171 CONECT C20 3 C22 CL21 C18 CONECT C22 3 C15 C20 H221 CONECT C28 3 C07 C29 H281 CONECT CL19 1 C18 CONECT CL21 1 C20 CONECT C01 3 C02 C29 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 N04 C07 CONECT N04 3 C03 O05 O06 CONECT O05 1 N04 CONECT O06 1 N04 CONECT C07 3 C28 C03 C08 CONECT C08 4 C07 C09 H082 H081 CONECT C09 3 C08 N10 C25 CONECT N10 2 C09 N11 CONECT N11 3 N10 C12 H111 CONECT C12 3 N11 N13 S24 CONECT N13 2 C12 C14 CONECT C14 3 C15 N13 C23 CONECT C16 3 C15 C17 H161 CONECT C18 3 C17 C20 CL19 CONECT C23 3 C14 S24 H231 CONECT S24 2 C12 C23 CONECT C25 3 C09 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 H1 CONECT C29 3 C28 C01 H291 CONECT H171 1 C17 CONECT H221 1 C22 CONECT H281 1 C28 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H082 1 C08 CONECT H081 1 C08 CONECT H111 1 N11 CONECT H161 1 C16 CONECT H231 1 C23 CONECT H1 1 O27 CONECT H291 1 C29 END HET 33R 41 HETNAM 33R (2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydr HETNAM 2 33R azinylidene}-3-(2-nitrophenyl)propanoic acid FORMUL 33R C18 H12 Cl2 N4 O4 S1 RESIDUE 33S 23 CONECT CZ 3 CE2 CE1 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT N 3 CA H H2 CONECT CA 4 N CB C H7 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CD2 CB CD1 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CZ CD1 I1 CONECT I1 1 CE1 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT H 1 N CONECT H2 1 N CONECT H7 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HXT 1 OXT END HET 33S 23 HETNAM 33S 3-iodo-L-phenylalanine FORMUL 33S C9 H10 I1 N1 O2 RESIDUE 33T 49 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 N1 H3 H3A CONECT N1 3 C3 C4 C13 CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 N2 H5 H5A CONECT N2 3 C2 C5 S1 CONECT S1 4 N2 O1 O2 C6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C6 3 S1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 CL1 CONECT CL1 1 C11 CONECT C12 3 C9 O3 N3 CONECT O3 1 C12 CONECT N3 3 C12 HN3 HN3A CONECT C13 3 N1 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 F4 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C19 CONECT C19 4 C18 F1 F2 F3 CONECT F1 1 C19 CONECT F2 1 C19 CONECT F3 1 C19 CONECT F4 1 C16 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 END HET 33T 49 HETNAM 33T 3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl HETNAM 2 33T ]-2-methylpiperazin-1-yl}sulfonyl)benzamide FORMUL 33T C19 H18 Cl1 F4 N3 O3 S1 RESIDUE 33U 66 CONECT C37 3 C26 C7 H37 CONECT C26 3 C37 C25 H26 CONECT C25 3 C26 C34 H25 CONECT C34 3 C25 C23 H34 CONECT C23 3 C34 C7 H23 CONECT C7 3 C37 C23 C8 CONECT C8 4 C7 C9 C1 H8 CONECT C9 4 C8 C10 N2 H9 CONECT C10 3 C9 O32 N1 CONECT O32 1 C10 CONECT N2 3 C9 HN2 HN2A CONECT C1 3 C8 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT N1 3 C10 C14 C11 CONECT C14 4 N1 C15 C13 H14 CONECT C15 3 C14 O22 N23 CONECT O22 1 C15 CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 N1 C12 H11 H11A CONECT N23 3 C15 C16 HN23 CONECT C16 4 N23 C17 H16 H16A CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C24 H21 CONECT C24 3 C21 C27 C19 CONECT C27 3 C24 N35 N34 CONECT N35 2 C27 HN35 CONECT N34 3 C27 HN34 HN3A CONECT C19 3 C24 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H37 1 C37 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H34 1 C34 CONECT H23 1 C23 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN23 1 N23 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HN35 1 N35 CONECT HN34 1 N34 CONECT HN3A 1 N34 CONECT H19 1 C19 CONECT H18 1 C18 END HET 33U 66 HETNAM 33U beta-phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L- HETNAM 2 33U prolinamide FORMUL 33U C28 H31 N5 O2 RESIDUE 33W 20 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C1 H5 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA C1 HB3 HB2 CONECT C1 3 C5 CB S2 CONECT C3 3 C4 S2 BR CONECT S2 2 C1 C3 CONECT BR 1 C3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H4 1 C4 CONECT H5 1 C5 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB3 1 CB CONECT HB2 1 CB CONECT HXT 1 OXT END HET 33W 20 HETNAM 33W 3-(5-bromothiophen-2-yl)-L-alanine FORMUL 33W C7 H8 Br1 N1 O2 S1 RESIDUE 33X 16 CONECT CM 4 N HM1 HM2 HM3 CONECT CA 4 CB C N HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT N 3 CM CA H CONECT O 1 C CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 33X 16 HETNAM 33X N-methyl-D-alanine FORMUL 33X C4 H9 N1 O2 RESIDUE 33Y 56 CONECT F32 1 C24 CONECT C24 3 F32 C23 C25 CONECT C23 3 C24 F26 C22 CONECT F26 1 C23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C25 3 C24 C20 H25 CONECT C20 3 C21 C25 C18 CONECT C18 3 C20 O19 N12 CONECT O19 1 C18 CONECT N12 3 C18 C13 C11 CONECT C13 4 N12 C14 H113 H213 CONECT C14 4 C13 C27 C28 C9 CONECT C27 4 C14 H127 H227 H327 CONECT C28 4 C14 H128 H228 H328 CONECT C9 3 C14 C5 C8 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C11 3 N12 C10 H11 CONECT C10 3 C11 C15 C8 CONECT C15 3 C10 O17 O16 CONECT O17 2 C15 C29 CONECT C29 4 O17 C31 C30 H29 CONECT C31 4 C29 H131 H231 H331 CONECT C30 4 C29 H130 H230 H330 CONECT O16 1 C15 CONECT C8 3 C9 C10 N7 CONECT N7 3 C8 C4 HN7 CONECT C4 3 C5 N7 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H327 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT H328 1 C28 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H29 1 C29 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H331 1 C31 CONECT H130 1 C30 CONECT H230 1 C30 CONECT H330 1 C30 CONECT HN7 1 N7 CONECT H3 1 C3 CONECT H2 1 C2 END HET 33Y 56 HETNAM 33Y 1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dime HETNAM 2 33Y thyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxyla HETNAM 3 33Y te FORMUL 33Y C25 H24 F2 N2 O3 RESIDUE 33Z 82 CONECT C49 3 C50 C48 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C48 H53 CONECT C48 3 C49 C53 C47 CONECT C47 4 C48 O46 H471 H472 CONECT O46 2 C47 C44 CONECT C44 3 O46 O45 N43 CONECT O45 1 C44 CONECT N43 3 C44 C34 HN43 CONECT C34 4 N43 C35 C32 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 3 C35 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C41 H38 CONECT C41 3 C38 C40 H41 CONECT C40 3 C41 C39 H40 CONECT C39 3 C36 C40 H39 CONECT C32 3 C34 O33 N31 CONECT O33 1 C32 CONECT N31 3 C32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C23 CONECT O25 1 P24 CONECT O26 2 P24 HO26 CONECT C23 4 P24 C1 H231 H232 CONECT C1 4 C23 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 2 C2 HO14 CONECT O13 1 C2 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N9 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N12 N11 CONECT N12 2 C10 HN12 CONECT N11 3 C10 H111 H112 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HN43 1 N43 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HO26 1 O26 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H1 1 C1 CONECT HO14 1 O14 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN12 1 N12 CONECT H111 1 N11 CONECT H112 1 N11 END HET 33Z 82 HETNAM 33Z (2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(R)-[(1 HETNAM 2 33Z R)-1-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-2- HETNAM 3 33Z METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID FORMUL 33Z C31 H38 N5 O7 P1 RESIDUE 340 40 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 O10 CONECT C6 3 C1 C5 O44 CONECT N7 3 C3 C8 C12 CONECT C8 3 N7 C9 C37 CONECT C9 3 C4 C8 C19 CONECT O10 1 C5 CONECT O11 1 C2 CONECT C12 4 N7 H121 H122 H123 CONECT C19 4 C9 O20 H191 H192 CONECT O20 2 C19 C24 CONECT C24 3 O20 C25 C29 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C24 C28 H291 CONECT C37 4 C8 H371 H372 H373 CONECT O44 2 C6 C45 CONECT C45 4 O44 H451 H452 H453 CONECT H11 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET 340 40 HETNAM 340 5-METHOXY-1,2-DIMETHYL-3-(PHENOXYMETHYL)INDOLE-4,7-DION HETNAM 2 340 E FORMUL 340 C18 H17 N1 O4 RESIDUE 341 16 CONECT C3 3 C4 C2 F7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 F8 CONECT C2 3 C3 C1 H2 CONECT F8 1 C1 CONECT C9 4 C5 O10 H9 H9A CONECT O10 2 C9 HO10 CONECT F7 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO10 1 O10 END HET 341 16 HETNAM 341 (3,5-difluorophenyl)methanol FORMUL 341 C7 H6 F2 O1 RESIDUE 342 51 CONECT C36 3 C35 C31 H36 CONECT C35 3 C36 O39 C34 CONECT O39 2 C35 C38 CONECT C38 4 O39 O37 H381 H382 CONECT O37 2 C38 C34 CONECT C34 3 C35 O37 C33 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C36 C32 C27 CONECT C27 4 C31 N23 H271 H272 CONECT N23 3 C27 C22 C24 CONECT C22 4 N23 C21 H221 H222 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C21 H261 H262 CONECT C21 4 C22 C26 O17 H21 CONECT O17 2 C21 C14 CONECT C14 3 O17 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 N3 CONECT N3 3 C11 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H21 1 C21 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET 342 51 HETNAM 342 (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1 HETNAM 2 342 -YL)PHENOXY]PIPERIDINE FORMUL 342 C22 H23 N3 O3 RESIDUE 343 81 CONECT C49 3 C50 C48 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C48 H53 CONECT C48 3 C49 C53 C47 CONECT C47 4 C48 O46 H471 H472 CONECT O46 2 C47 C44 CONECT C44 3 O46 O45 N43 CONECT O45 1 C44 CONECT N43 3 C44 C34 HN43 CONECT C34 4 N43 C35 C32 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 3 C35 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C41 H38 CONECT C41 3 C38 O42 C40 CONECT O42 2 C41 HO42 CONECT C40 3 C41 C39 H40 CONECT C39 3 C36 C40 H39 CONECT C32 3 C34 O33 N31 CONECT O33 1 C32 CONECT N31 3 C32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 O23 CONECT O25 1 P24 CONECT O26 2 P24 HO26 CONECT O23 2 P24 C1 CONECT C1 4 O23 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N9 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N12 N11 CONECT N12 2 C10 HN12 CONECT N11 3 C10 H111 H112 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HN43 1 N43 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HO42 1 O42 CONECT H40 1 C40 CONECT H39 1 C39 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HO26 1 O26 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN12 1 N12 CONECT H111 1 N11 CONECT H112 1 N11 END HET 343 81 HETNAM 343 (2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-[(1R)-1 HETNAM 2 343 -({N-[(BENZYLOXY)CARBONYL]-L-TYROSYL}AMINO)-2-METHYLPRO HETNAM 3 343 PYL](HYDROXY)PHOSPHORYL]OXY}ACETIC ACID FORMUL 343 C30 H36 N5 O9 P1 RESIDUE 344 22 CONECT N4 2 C9 C6 CONECT C9 3 N4 N5 H9 CONECT N5 3 C9 C1 HN5 CONECT C1 3 N5 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 3 C8 C7 HN1 CONECT C7 3 N1 O1 C4 CONECT O1 1 C7 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 N4 C1 C5 CONECT H9 1 C9 CONECT HN5 1 N5 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H5 1 C5 END HET 344 22 HETNAM 344 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE FORMUL 344 C9 H7 N5 O1 RESIDUE 345 48 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O11 2 C1 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 S22 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT S22 4 C15 O23 O24 C25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT C25 4 S22 C26 C30 C39 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C25 C29 H301 H302 CONECT C39 4 C25 C40 H391 H392 CONECT C40 3 C39 N43 O44 CONECT N43 3 C40 O45 HN CONECT O44 1 C40 CONECT O45 2 N43 HO CONECT CL4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HN 1 N43 CONECT HO 1 O45 END HET 345 48 HETNAM 345 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-4-METHYL-TETRA HETNAM 2 345 HYDRO-PYRAN;COMPOUND WITH N-HYDROXY-ACETAMIDE FORMUL 345 C19 H20 Cl1 N1 O6 S1 RESIDUE 346 54 CONECT F30 1 C12 CONECT C12 3 F30 C13 C11 CONECT C13 3 C12 O25 C8 CONECT O25 2 C13 C26 CONECT C26 4 O25 C27 C31 H26 CONECT C27 4 C26 C29 H272 H271 CONECT C29 4 C27 O28 H292 H291 CONECT O28 2 C29 C31 CONECT C31 4 C26 O28 H312 H311 CONECT C8 3 C13 C9 H8 CONECT C9 3 C8 O23 C10 CONECT O23 2 C9 C24 CONECT C24 4 O23 C30 H241 H242 CONECT C30 4 C24 H303 H302 H301 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 C14 CONECT C14 4 C11 C15 N3 H14 CONECT C15 3 C14 O2 O1 CONECT O2 1 C15 CONECT O1 2 C15 H1 CONECT N3 3 C14 C1 H33 CONECT C1 3 N3 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 C5 CONECT C7 3 C4 N1 N2 CONECT N1 3 C7 H12 H11 CONECT N2 2 C7 H21 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H26 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H8 1 C8 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H1 1 O1 CONECT H33 1 N3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H12 1 N1 CONECT H11 1 N1 CONECT H21 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 END HET 346 54 HETSYN 346 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-F HETSYN 2 346 LUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETIC ACI HETSYN 3 346 D HETNAM 346 (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3- HETNAM 2 346 [(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID FORMUL 346 C21 H24 F1 N3 O5 RESIDUE 347 63 CONECT C1 4 C2 H11 H12 H13 CONECT C2 2 C1 C3 CONECT C3 2 C2 C4 CONECT C4 4 C3 N1 H41 H42 CONECT N1 3 C4 C5 HN1 CONECT C5 3 N1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 S1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT S1 4 C8 O1 O2 C11 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C11 4 S1 C12 H111 H112 CONECT C12 4 C11 C13 C16 C22 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT N2 3 C14 C15 C17 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C12 C15 H161 H162 CONECT C17 3 N2 O3 O4 CONECT O3 1 C17 CONECT O4 2 C17 C18 CONECT C18 4 O4 C19 C20 C21 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 4 C18 H211 H212 H213 CONECT C22 3 C12 O5 N3 CONECT O5 1 C22 CONECT N3 3 C22 O6 HN3 CONECT O6 2 N3 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN3 1 N3 CONECT HO6 1 O6 END HET 347 63 HETNAM 347 TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}M HETNAM 2 347 ETHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLA HETNAM 3 347 TE FORMUL 347 C22 H31 N3 O6 S1 RESIDUE 348 67 CONECT N1 3 C3 H1N1 H1N2 CONECT C3 3 N1 N2 C4 CONECT N2 2 C3 H2N CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C17 4 C16 N19 C18 H17 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 H281 H282 H283 CONECT C26 3 C30 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C18 4 C17 C41 C42 H18 CONECT C41 4 C18 H411 H412 H413 CONECT C42 4 C18 H421 H422 H423 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2N 1 N2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET 348 67 HETNAM 348 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)- HETNAM 2 348 3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARB HETNAM 3 348 OXIMIDAMIDE FORMUL 348 C27 H34 N4 O2 RESIDUE 349 58 CONECT O32 1 S30 CONECT S30 4 O32 O31 N33 C29 CONECT O31 1 S30 CONECT N33 3 S30 C34 C37 CONECT C34 4 N33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 N33 C36 H37 H37A CONECT C29 3 S30 C28 C24 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C29 C25 C23 CONECT C23 4 C24 N22 H23 H23A CONECT N22 3 C23 C21 HN22 CONECT C21 3 N22 N20 C5 CONECT N20 2 C21 C8 CONECT C8 3 N20 N7 N9 CONECT N7 2 C8 C6 CONECT C6 3 N7 C5 H6 CONECT C5 3 C21 C6 C2 CONECT C2 4 C5 F4 F3 F1 CONECT F4 1 C2 CONECT F3 1 C2 CONECT F1 1 C2 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 C19 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C18 CONECT N14 2 C13 C15 CONECT C18 3 C13 C19 C17 CONECT C19 3 C10 C18 H19 CONECT C17 3 C18 C15 H17 CONECT C15 3 N14 C17 O16 CONECT O16 1 C15 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN22 1 N22 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H19 1 C19 CONECT H17 1 C17 END HET 349 58 HETNAM 349 5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(tri HETNAM 2 349 fluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol HETNAM 3 349 -2-one FORMUL 349 C24 H21 F3 N6 O3 S1 RESIDUE 34A 20 CONECT N1 3 C1 HN11 HN12 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C5 H81 H82 H83 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 34A 20 HETNAM 34A 3,4-DIMETHYLANILINE FORMUL 34A C8 H11 N1 RESIDUE 34B 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N2' CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4' CONECT C5 3 C4 C6 C5' CONECT C6 3 N1 C5 C6' CONECT N2' 3 C2 H2'1 H2'2 CONECT N4' 3 C4 H4'1 H4'2 CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT HB3 1 B3 CONECT HB4 1 B4 CONECT HB5 1 B5 CONECT HB6 1 B6 CONECT HB7 1 B7 CONECT HB8 1 B8 CONECT HB9 1 B9 CONECT HB10 1 B10 CONECT H2C 1 C2C CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C5' 4 C5 C1C H5'1 H5'2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HB11 1 B11 CONECT HB12 1 B12 END HET 34B 42 HETNAM 34B 2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE FORMUL 34B C8 H20 B10 N4 RESIDUE 34C 28 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 HC41 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C1 C5 O1 CONECT C7 4 C3 C8 HC71 HC72 CONECT C8 3 C7 O2 O3 CONECT C9 4 C10 O1 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT O1 2 C6 C9 CONECT O2 1 C8 CONECT O3 2 C8 HXT CONECT HC21 1 C2 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HXT 1 O3 END HET 34C 28 HETNAM 34C (3-CHLORO-4-PROPOXY-PHENYL)-ACETIC ACID FORMUL 34C C11 H13 Cl1 O3 RESIDUE 34D 17 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O5 CONECT C1 3 C2 C6 C CONECT C6 3 C5 C1 H6 CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C HA CONECT O5 2 C5 H5 CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HA 1 O2 CONECT H5 1 O5 END HET 34D 17 HETNAM 34D 3,5-DIHYDROXYBENZOATE FORMUL 34D C7 H6 O4 RESIDUE 34E 46 CONECT CM 4 N HM1 HM2 HM3 CONECT CA 4 CB N C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB ND HG11 HG12 CONECT N 3 CM CA H CONECT C 3 CA O OXT CONECT O 1 C CONECT CG2 4 CB HG21 HG22 HG23 CONECT NH 3 CQ CZ2 CZ1 CONECT CQ 4 NH CI HQ1 HQ2 CONECT CI 4 CQ OK HI1 HI2 CONECT OK 2 CI CL CONECT CL 4 OK HL1 HL2 HL3 CONECT CZ2 4 NH CE2 HZ21 HZ22 CONECT CE2 4 CZ2 ND HE21 HE22 CONECT ND 3 CG1 CE2 CE1 CONECT CE1 4 ND CZ1 HE11 HE12 CONECT CZ1 4 NH CE1 HZ11 HZ12 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HQ1 1 CQ CONECT HQ2 1 CQ CONECT HI1 1 CI CONECT HI2 1 CI CONECT HL1 1 CL CONECT HL2 1 CL CONECT HL3 1 CL CONECT HZ21 1 CZ2 CONECT HZ22 1 CZ2 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HZ11 1 CZ1 CONECT HZ12 1 CZ1 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N END HET 34E 46 HETNAM 34E (3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-va HETNAM 2 34E line FORMUL 34E C13 H27 N3 O3 RESIDUE 34F 31 CONECT C1 3 N1 O1 H1 CONECT N1 3 C1 C2 O2 CONECT O1 1 C1 CONECT CL1 1 C8 CONECT C2 4 N1 C3 H2 H2A CONECT O2 2 N1 HO2 CONECT CL2 1 C9 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C6 PA1 H4 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 CL1 C7 C9 CONECT C9 3 CL2 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT PA1 4 C4 OP1 OP2 OP3 CONECT OP1 2 PA1 HP1 CONECT OP2 2 PA1 HP2 CONECT OP3 1 PA1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HP1 1 OP1 CONECT HP2 1 OP2 END HET 34F 31 HETNAM 34F (1S)-1-(3,4-DICHLOROPHENYL)-3-[FORMYL(HYDROXY)AMINO]PRO HETNAM 2 34F PYL}PHOSPHONIC ACID FORMUL 34F C10 H12 Cl2 N1 O5 P1 RESIDUE 34G 75 CONECT CAA 4 CAJ H1 H2 H3 CONECT CAJ 4 CAA CBE H4 H5 CONECT CBE 4 CAJ CAQ CBF H6 CONECT CAQ 4 CBE NBI H7 H8 CONECT NBI 3 CAQ CAN CBH CONECT CAN 4 NBI CAM H10 H11 CONECT CAM 4 CAN CAX H12 H13 CONECT CAX 3 CAM CAG CBD CONECT CAG 3 CAX CAZ H14 CONECT CAZ 3 CAG OAT CBB CONECT OAT 2 CAZ CAC CONECT CAC 4 OAT H15 H16 H17 CONECT CBB 3 CAZ OAV CAI CONECT OAV 2 CBB CAE CONECT CAE 4 OAV H18 H19 H20 CONECT CAI 3 CBB CBD H21 CONECT CBD 3 CAX CAI CBH CONECT CBH 4 NBI CBD CAP H22 CONECT CAP 4 CBH CBF H23 H24 CONECT CBF 4 CBE CAP CAO H25 CONECT CAO 4 CBF CBG H26 H27 CONECT CBG 4 CAO NAR CBC H28 CONECT NAR 3 CBG CAK H29 CONECT CAK 4 NAR CAL H31 H32 CONECT CAL 4 CAK CAW H33 H34 CONECT CAW 3 CAL CAF CBC CONECT CAF 3 CAW CAY H35 CONECT CBC 3 CBG CAW CAH CONECT CAH 3 CBC CBA H36 CONECT CBA 3 CAH OAU CAY CONECT OAU 2 CBA CAD CONECT CAD 4 OAU H37 H38 H39 CONECT CAY 3 CAF CBA OAS CONECT OAS 2 CAY CAB CONECT CAB 4 OAS H40 H41 H42 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CBE CONECT H7 1 CAQ CONECT H8 1 CAQ CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAG CONECT H15 1 CAC CONECT H16 1 CAC CONECT H17 1 CAC CONECT H18 1 CAE CONECT H19 1 CAE CONECT H20 1 CAE CONECT H21 1 CAI CONECT H22 1 CBH CONECT H23 1 CAP CONECT H24 1 CAP CONECT H25 1 CBF CONECT H26 1 CAO CONECT H27 1 CAO CONECT H28 1 CBG CONECT H29 1 NAR CONECT H31 1 CAK CONECT H32 1 CAK CONECT H33 1 CAL CONECT H34 1 CAL CONECT H35 1 CAF CONECT H36 1 CAH CONECT H37 1 CAD CONECT H38 1 CAD CONECT H39 1 CAD CONECT H40 1 CAB CONECT H41 1 CAB CONECT H42 1 CAB END HET 34G 75 HETSYN 34G (3beta,14beta)-6',7',10,11-tetramethoxyemetan HETNAM 34G emetine FORMUL 34G C29 H40 N2 O4 RESIDUE 34H 23 CONECT O4 2 C2 H4 CONECT C9 3 C8 C4 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 O3 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C9 C5 C3 CONECT O3 2 C7 HO3 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 O4 C3 C1 H2 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 O4 CONECT H2 1 C2 END HET 34H 23 HETNAM 34H (2R)-2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID FORMUL 34H C9 H10 O4 RESIDUE 34I 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N10 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 N10 O26 CONECT N10 3 C2 C9 C11 CONECT C11 4 N10 C12 H11 H11A CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN14 CONECT C15 3 N14 S16 C19 CONECT S16 2 C15 C17 CONECT C17 3 S16 C18 H17 CONECT C18 3 C17 C19 C25 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 N21 N24 CONECT N21 3 C20 N22 HN21 CONECT N22 2 N21 C23 CONECT C23 3 N22 N24 H23 CONECT N24 2 C20 C23 CONECT C25 2 C18 N27 CONECT O26 1 C9 CONECT N27 1 C25 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN14 1 N14 CONECT H17 1 C17 CONECT H23 1 C23 CONECT HN21 1 N21 END HET 34I 41 HETNAM 34I N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2 HETNAM 2 34I -oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide FORMUL 34I C18 H14 N6 O2 S1 RESIDUE 34J 45 CONECT C10 3 N09 N11 S22 CONECT C13 3 C20 C12 C14 CONECT C15 3 C14 C16 H151 CONECT C20 3 C13 C18 H201 CONECT C21 3 C12 S22 H211 CONECT C26 3 C05 C27 H261 CONECT CL17 1 C16 CONECT CL19 1 C18 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 C03 C27 CONECT C03 3 C02 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 3 C26 C04 C06 CONECT C06 4 C05 C07 H062 H061 CONECT C07 4 C06 N08 C23 H1 CONECT N08 3 C07 N09 H2 CONECT N09 3 C10 N08 H091 CONECT N11 2 C10 C12 CONECT C12 3 C13 C21 N11 CONECT C14 3 C13 C15 H141 CONECT C16 3 C15 CL17 C18 CONECT C18 3 C20 CL19 C16 CONECT S22 2 C10 C21 CONECT C23 3 C07 O24 O25 CONECT O24 2 C23 H3 CONECT O25 1 C23 CONECT C27 3 C26 C02 N28 CONECT N28 3 C27 O29 O30 CONECT O29 1 N28 CONECT O30 1 N28 CONECT H151 1 C15 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H261 1 C26 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H062 1 C06 CONECT H061 1 C06 CONECT H1 1 C07 CONECT H2 1 N08 CONECT H091 1 N09 CONECT H141 1 C14 CONECT H3 1 O24 END HET 34J 45 HETNAM 34J (2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophe HETNAM 2 34J nyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid FORMUL 34J C18 H15 Cl2 N5 O4 S1 RESIDUE 34K 41 CONECT C15 3 C21 C14 C16 CONECT C17 3 C16 C18 H171 CONECT C20 3 C21 C18 H201 CONECT C21 3 C15 C20 H211 CONECT C22 3 C14 S23 H221 CONECT C24 3 C09 O25 O26 CONECT C28 3 C01 C27 H281 CONECT C01 3 C28 C02 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 N04 C07 CONECT N04 3 C03 O05 O06 CONECT O05 1 N04 CONECT O06 1 N04 CONECT C07 3 C03 C08 C27 CONECT C08 4 C07 C09 H081 H082 CONECT C09 3 C24 C08 N10 CONECT N10 2 C09 N11 CONECT N11 3 N10 C12 H111 CONECT C12 3 N11 N13 S23 CONECT N13 2 C12 C14 CONECT C14 3 C15 C22 N13 CONECT C16 3 C15 C17 H161 CONECT C18 3 C17 C20 BR1 CONECT S23 2 C22 C12 CONECT O25 2 C24 H1 CONECT O26 1 C24 CONECT C27 3 C28 C07 H271 CONECT BR1 1 C18 CONECT H171 1 C17 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H281 1 C28 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H111 1 N11 CONECT H161 1 C16 CONECT H1 1 O25 CONECT H271 1 C27 END HET 34K 41 HETNAM 34K (2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydraziny HETNAM 2 34K lidene}-3-(2-nitrophenyl)propanoic acid FORMUL 34K C18 H13 Br1 N4 O4 S1 RESIDUE 34M 48 CONECT S1 2 C2 C25 CONECT C2 4 S1 C5 H2 H2A CONECT C5 3 C2 N6 O9 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 C10 CONECT N8 2 C7 O9 CONECT O9 2 C5 N8 CONECT C10 3 C7 C11 C18 CONECT C11 3 C10 C13 H11 CONECT C13 3 C11 C15 H13 CONECT C15 3 C13 C16 O20 CONECT C16 3 C15 C18 H16 CONECT C18 3 C10 C16 H18 CONECT O20 2 C15 C21 CONECT C21 4 O20 H21 H21A H21B CONECT C25 3 S1 N26 N29 CONECT N26 3 C25 C27 C34 CONECT C27 3 N26 N28 C30 CONECT N28 2 C27 N29 CONECT N29 2 C25 N28 CONECT C30 4 C27 H30 H30A H30B CONECT C34 3 N26 C35 C42 CONECT C35 3 C34 C37 H35 CONECT C37 3 C35 C39 H37 CONECT C39 3 C37 C40 O44 CONECT C40 3 C39 C42 H40 CONECT C42 3 C34 C40 H42 CONECT O44 2 C39 C45 CONECT C45 4 O44 H45 H45A H45B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 END HET 34M 48 HETNAM 34M 3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4 HETNAM 2 34M H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole FORMUL 34M C20 H19 N5 O3 S1 RESIDUE 34N 52 CONECT C5 3 C6 C10 S2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C11 C9 CONECT C10 3 C5 C9 H10 CONECT C13 4 C12 N14 H13 H13A CONECT C15 3 C17 N14 O16 CONECT C17 3 C15 C22 C18 CONECT C20 3 C21 C23 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C26 3 C27 C25 H26 CONECT C28 3 F29 C27 C30 CONECT F29 1 C28 CONECT C27 3 C26 C28 H27 CONECT C30 3 C28 C31 H30 CONECT C31 3 C30 C25 H31 CONECT C25 3 C26 C31 C11 CONECT C11 4 C8 C25 C12 H11 CONECT C9 3 C8 C10 H9 CONECT S2 4 C5 O3 O4 C1 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C1 4 S2 H1 H1A H1B CONECT C12 4 C13 C11 H12 H12A CONECT N14 3 C13 C15 HN14 CONECT O16 1 C15 CONECT C23 2 C20 N24 CONECT N24 1 C23 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN14 1 N14 CONECT H19 1 C19 CONECT H18 1 C18 END HET 34N 52 HETNAM 34N 4-cyano-N-{(3S)-3-(4-fluorophenyl)-3-[4-(methylsulfonyl HETNAM 2 34N )phenyl]propyl}benzamide FORMUL 34N C24 H21 F1 N2 O3 S1 RESIDUE 34O 38 CONECT C8 4 O7 O9 H8 H8A CONECT C10 3 C3 N14 O11 CONECT C6 3 C5 C1 O7 CONECT C5 3 C6 C4 O9 CONECT C4 3 C5 C3 H4 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C10 C4 C2 CONECT F25 1 C19 CONECT C19 3 F25 C20 C18 CONECT C20 3 C19 O23 C21 CONECT O23 2 C20 C24 CONECT C24 4 O23 H24 H24A H24B CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT C18 3 C19 C17 H18 CONECT C17 3 C22 C18 C16 CONECT C16 4 C17 S15 H16 H16A CONECT S15 2 C16 C12 CONECT C12 3 S15 N13 O11 CONECT N13 2 C12 N14 CONECT N14 2 C10 N13 CONECT O11 2 C10 C12 CONECT O7 2 C8 C6 CONECT O9 2 C8 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H16A 1 C16 END HET 34O 38 HETNAM 34O 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)s HETNAM 2 34O ulfanyl]-1,3,4-oxadiazole FORMUL 34O C17 H13 F1 N2 O4 S1 RESIDUE 34P 64 CONECT C16 3 O17 C18 N15 CONECT O17 1 C16 CONECT C18 4 C16 C21 N19 H18 CONECT C21 4 C18 C22 H211 H212 CONECT C22 4 C21 C23 C27 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C22 C26 H271 H272 CONECT N19 3 C18 C20 HN19 CONECT C20 4 N19 C30 H201 H202 CONECT C30 3 C20 O32 O31 CONECT O32 2 C30 HO32 CONECT O31 1 C30 CONECT N15 3 C16 C11 C14 CONECT C11 4 N15 C9 C12 H11 CONECT C9 3 C11 O10 N8 CONECT O10 1 C9 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N15 C13 H141 H142 CONECT C1 3 C2 S5 H1 CONECT C2 3 C1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 C7 CONECT S5 2 C1 C4 CONECT C6 3 C2 N28 N29 CONECT C7 4 C4 N8 H71 H72 CONECT N8 3 C9 C7 HN8 CONECT N28 2 C6 HN28 CONECT N29 3 C6 H291 H292 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO32 1 O32 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT HN28 1 N28 CONECT H291 1 N29 CONECT H292 1 N29 END HET 34P 64 HETNAM 34P N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMIN HETNAM 2 34P O(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE FORMUL 34P C21 H32 N6 O4 S1 RESIDUE 34Q 46 CONECT N1 3 C10 C1 C9 CONECT N3 3 C3 HN3 HN3A CONECT C4 3 C2 O1 N2 CONECT C5 4 C6 N2 H5 H5A CONECT C6 4 C5 C8 H6 H6A CONECT C7 4 C8 N2 H7 H7A CONECT C8 4 C6 C7 H8 H8A CONECT C10 3 N1 C17 O2 CONECT C13 3 N5 C14 C12 CONECT C15 3 C14 C16 H15 CONECT C17 3 C10 C18 N4 CONECT O2 1 C10 CONECT C18 3 C17 N5 H18 CONECT N5 2 C13 C18 CONECT C14 3 C13 C15 N4 CONECT N4 2 C17 C14 CONECT C16 3 C15 C11 H16 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 H11 CONECT C1 4 N1 C2 H1 H1A CONECT C2 4 C4 C1 C3 H2 CONECT C3 4 N3 C2 C9 H3 CONECT C9 4 N1 C3 H9 H9A CONECT O1 1 C4 CONECT N2 3 C4 C5 C7 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 END HET 34Q 46 HETNAM 34Q (3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylc HETNAM 2 34Q arbonyl)pyrrolidin-3-amine FORMUL 34Q C18 H21 N5 O2 RESIDUE 34R 67 CONECT O30 1 C16 CONECT C16 3 O30 C15 N17 CONECT C15 3 C16 C14 H1 CONECT C14 3 C15 C13 H2 CONECT C13 3 C14 C10 C31 CONECT C10 3 C13 O11 C07 CONECT O11 2 C10 C12 CONECT C12 4 O11 H3 H4 H5 CONECT C07 3 C10 O08 C06 CONECT O08 2 C07 C09 CONECT C09 4 O08 H6 H7 H8 CONECT C06 3 C07 C05 H9 CONECT C05 3 C06 C04 C31 CONECT C04 4 C05 C03 H10 H11 CONECT C03 3 C04 C32 C02 CONECT C32 3 C03 N33 H12 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 H13 H14 CONECT N36 2 C34 C02 CONECT C02 3 C03 N36 N01 CONECT N01 3 C02 H15 H16 CONECT C31 3 C13 C05 H17 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C22 H18 CONECT C22 3 C19 C40 C21 CONECT C40 3 C22 C38 H19 CONECT C38 3 C40 C37 H20 CONECT C37 3 C38 C23 H21 CONECT C23 3 C37 C21 H22 CONECT C21 3 C22 C23 C20 CONECT C20 4 N17 C21 C24 H23 CONECT C24 3 C20 C25 C29 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 H25 CONECT C27 3 C26 C28 H26 CONECT C28 3 C27 C29 H27 CONECT C29 3 C24 C28 H28 CONECT H1 1 C15 CONECT H2 1 C14 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C09 CONECT H7 1 C09 CONECT H8 1 C09 CONECT H9 1 C06 CONECT H10 1 C04 CONECT H11 1 C04 CONECT H12 1 C32 CONECT H13 1 N35 CONECT H14 1 N35 CONECT H15 1 N01 CONECT H16 1 N01 CONECT H17 1 C31 CONECT H18 1 C19 CONECT H19 1 C40 CONECT H20 1 C38 CONECT H21 1 C37 CONECT H22 1 C23 CONECT H23 1 C20 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C27 CONECT H27 1 C28 CONECT H28 1 C29 END HET 34R 67 HETSYN 34R (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime HETSYN 2 34R thoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1 HETSYN 3 34R -one HETNAM 34R (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet HETNAM 2 34R hoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2- HETNAM 3 34R en-1-one FORMUL 34R C30 H28 N6 O3 RESIDUE 34S 67 CONECT O30 1 C16 CONECT C16 3 O30 N17 C15 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C22 H1 CONECT C22 3 C19 C40 C21 CONECT C40 3 C22 C38 H2 CONECT C38 3 C40 C37 H3 CONECT C37 3 C38 C23 H4 CONECT C23 3 C37 C21 H5 CONECT C21 3 C22 C23 C20 CONECT C20 4 N17 C21 C24 H6 CONECT C24 3 C20 C25 C29 CONECT C25 3 C24 C26 H7 CONECT C26 3 C25 C27 H8 CONECT C27 3 C26 C28 H9 CONECT C28 3 C27 C29 H10 CONECT C29 3 C24 C28 H11 CONECT C15 3 C16 C14 H12 CONECT C14 3 C15 C13 H13 CONECT C13 3 C14 C10 C31 CONECT C10 3 C13 O11 C07 CONECT O11 2 C10 C12 CONECT C12 4 O11 H14 H15 H16 CONECT C07 3 C10 O08 C06 CONECT O08 2 C07 C09 CONECT C09 4 O08 H17 H18 H19 CONECT C06 3 C07 C05 H20 CONECT C05 3 C06 C04 C31 CONECT C04 4 C05 C03 H21 H22 CONECT C03 3 C04 C32 C02 CONECT C32 3 C03 N33 H23 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 H24 H25 CONECT N36 2 C34 C02 CONECT C02 3 C03 N36 N01 CONECT N01 3 C02 H26 H27 CONECT C31 3 C13 C05 H28 CONECT H1 1 C19 CONECT H2 1 C40 CONECT H3 1 C38 CONECT H4 1 C37 CONECT H5 1 C23 CONECT H6 1 C20 CONECT H7 1 C25 CONECT H8 1 C26 CONECT H9 1 C27 CONECT H10 1 C28 CONECT H11 1 C29 CONECT H12 1 C15 CONECT H13 1 C14 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C09 CONECT H18 1 C09 CONECT H19 1 C09 CONECT H20 1 C06 CONECT H21 1 C04 CONECT H22 1 C04 CONECT H23 1 C32 CONECT H24 1 N35 CONECT H25 1 N35 CONECT H26 1 N01 CONECT H27 1 N01 CONECT H28 1 C31 END HET 34S 67 HETSYN 34S (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime HETSYN 2 34S thoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1 HETSYN 3 34S -one HETNAM 34S (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet HETNAM 2 34S hoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2- HETNAM 3 34S en-1-one FORMUL 34S C30 H28 N6 O3 RESIDUE 34T 27 CONECT S 4 HS O1 C8 O2 CONECT HS 1 S CONECT O1 1 S CONECT C1 4 C2 N H1 H1A CONECT C2 4 C1 C3 C10 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 S C7 C9 CONECT C9 3 C4 C8 N CONECT C10 4 C2 H10 H10A H10B CONECT N 3 C1 C9 HN CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT O2 1 S END HET 34T 27 HETNAM 34T (3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroqui HETNAM 2 34T noline FORMUL 34T C10 H13 N1 O2 S1 RESIDUE 34V 20 CONECT C1 4 O1 C2 H1 H2 CONECT O1 2 C1 H3 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 H4 CONECT C3 4 C2 O3 C4 H5 CONECT O3 2 C3 H6 CONECT C4 4 C3 O4 C5 H7 CONECT O4 2 C4 H8 CONECT C5 4 C4 O5 H9 H10 CONECT O5 2 C2 C5 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 O1 CONECT H4 1 O2 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C4 CONECT H8 1 O4 CONECT H9 1 C5 CONECT H10 1 C5 END HET 34V 20 HETNAM 34V beta-L-ribulofuranose FORMUL 34V C5 H10 O5 RESIDUE 34X 37 CONECT FAP 1 CAO CONECT CAO 3 FAP CAN CAC CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAN CAA HAM CONECT CAA 3 CAM CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAO CAB NAD CONECT NAD 3 CAC CAE HAD CONECT CAE 3 NAD OAQ NAF CONECT OAQ 1 CAE CONECT NAF 3 CAE NAG HAF CONECT NAG 3 NAF CAH CAR CONECT CAH 3 NAG CAI HAH CONECT CAR 3 NAG NAW NAS CONECT NAW 3 CAR HAW1 HAW2 CONECT NAS 2 CAR CAI CONECT CAI 3 CAH NAS CAJ CONECT CAJ 3 CAI CAK CAT CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAV HAL CONECT CAV 3 CAL CAU HAV CONECT CAU 3 CAV CAT HAU CONECT CAT 3 CAJ CAU HAT CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 NAD CONECT HAF 1 NAF CONECT HAH 1 CAH CONECT HAW1 1 NAW CONECT HAW2 1 NAW CONECT HAK 1 CAK CONECT HAT 1 CAT CONECT HAL 1 CAL CONECT HAV 1 CAV CONECT HAU 1 CAU END HET 34X 37 HETNAM 34X 1-(2-AMINO-4-PHENYLIMIDAZOL-1-YL)-3-(2-FLUOROPHENYL)URE HETNAM 2 34X A FORMUL 34X C16 H14 F1 N5 O1 RESIDUE 34Z 15 CONECT CL4 1 C4 CONECT C4 3 CL4 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 CL3 C2 CONECT CL3 1 C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C CONECT C 3 C1 O2 O1 CONECT O2 1 C CONECT O1 2 C H1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H1 1 O1 END HET 34Z 15 HETNAM 34Z 3,4-dichlorobenzoate FORMUL 34Z C7 H4 Cl2 O2 RESIDUE 351 67 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 H2 H2A CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 C6 C10 C40 CONECT C10 3 C9 N11 H10 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 C39 CONECT N13 3 C12 C14 HN13 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 C16 C39 CONECT C16 3 C15 C17 C38 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C38 CONECT N21 3 C20 C22 HN21 CONECT C22 3 N21 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 HN24 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 O31 CONECT O31 2 C30 C32 CONECT C32 3 O31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C38 3 C16 C20 H38 CONECT C39 3 C12 C15 C40 CONECT C40 3 C9 C39 H40 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT HN24 1 N24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 END HET 351 67 HETNAM 351 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridi HETNAM 2 351 n-3-yl}phenyl)-3-(2-phenoxyphenyl)urea FORMUL 351 C33 H27 N5 O2 RESIDUE 352 40 CONECT C1 4 C2 C13 O20 C21 CONECT C2 4 C1 H2 H2A H2B CONECT C3 3 C4 C8 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F18 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C10 CONECT N9 3 C10 C11 HN9 CONECT C10 4 C8 N9 C19 H10 CONECT C11 3 N9 S12 N15 CONECT S12 2 C11 C13 CONECT C13 4 C1 S12 C14 C17 CONECT C14 3 C13 N15 O16 CONECT N15 2 C11 C14 CONECT O16 1 C14 CONECT C17 4 C13 H17 H17A H17B CONECT F18 1 C5 CONECT C19 4 C10 H19 H19A H19B CONECT O20 2 C1 HO20 CONECT C21 4 C1 H21 H21A H21B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 352 40 HETNAM 352 (5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydro HETNAM 2 352 xy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one FORMUL 352 C15 H19 F1 N2 O2 S1 RESIDUE 353 55 CONECT C1 3 C5 C10 H1 CONECT C2 3 C6 C10 H2 CONECT C3 3 C4 C11 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C1 C14 H5 CONECT C6 3 C2 C14 H6 CONECT C7 3 C9 C13 H7 CONECT C8 3 C11 C15 H8 CONECT C9 3 C7 N26 H9 CONECT C10 3 C1 C2 N27 CONECT C11 3 C3 C8 N29 CONECT C12 3 C4 C15 O32 CONECT C13 3 C7 C16 O32 CONECT C14 3 C5 C6 F34 CONECT C15 3 C8 C12 F35 CONECT C16 3 C13 C17 CL36 CONECT C17 3 C16 N26 N28 CONECT C18 3 C19 C21 H18 CONECT C19 3 C18 N27 H19 CONECT C20 3 C21 C22 C23 CONECT C21 3 C18 C20 O33 CONECT C22 3 C20 N27 O30 CONECT C23 3 C20 N29 O31 CONECT C24 4 C25 H24 H24A H24B CONECT C25 4 C24 O33 H25 H25A CONECT N26 2 C9 C17 CONECT N27 3 C10 C19 C22 CONECT N28 3 C17 HN28 HN2A CONECT N29 3 C11 C23 HN29 CONECT O30 1 C22 CONECT O31 1 C23 CONECT O32 2 C12 C13 CONECT O33 2 C21 C25 CONECT F34 1 C14 CONECT F35 1 C15 CONECT CL36 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT HN29 1 N29 END HET 353 55 HETNAM 353 N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl HETNAM 2 353 }-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine HETNAM 3 353 -3-carboxamide FORMUL 353 C25 H19 Cl1 F2 N4 O4 RESIDUE 354 57 CONECT N2 3 C2 HN21 HN22 CONECT C2 3 N2 N1 N3 CONECT N1 2 C2 C8A CONECT C8A 3 N1 C4A C8 CONECT C4A 3 C8A C5 C4 CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 S9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C8A C7 H8 CONECT S9 4 C6 O91 O9 N10 CONECT O91 2 S9 H91 CONECT O9 2 S9 HO9 CONECT N10 3 S9 C11 H10 CONECT C11 3 N10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 C17 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C17 4 C14 O17 N H17 CONECT O17 2 C17 H1 CONECT N 3 C17 CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 CA O OT CONECT O 2 C HO CONECT OT 1 C CONECT C4 3 C4A O4 N3 CONECT O4 2 C4 HO4 CONECT N3 2 C2 C4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 O91 CONECT HO9 1 O9 CONECT H10 1 N10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H1 1 O17 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 OE1 CONECT HO 1 O CONECT HO4 1 O4 END HET 354 57 HETNAM 354 N-[(S)-(4-{[(2-AMINO-4-HYDROXYQUINAZOLIN-6-YL)(DIHYDROX HETNAM 2 354 Y)-LAMBDA~4~-SULFANYL]AMINO}PHENYL)(HYDROXY)METHYL]-L-G HETNAM 3 354 LUTAMIC ACID FORMUL 354 C20 H23 N5 O8 S1 RESIDUE 356 63 CONECT C1 3 N2 C3 C4 CONECT N2 3 C1 C5 C6 CONECT C3 3 C1 N7 N8 CONECT C4 3 C1 N9 O10 CONECT C5 3 N2 N7 N11 CONECT C6 4 N2 C12 H61 H62 CONECT N7 2 C3 C5 CONECT N8 3 C3 C13 C14 CONECT N9 3 C4 C13 C15 CONECT O10 1 C4 CONECT N11 3 C5 C16 C17 CONECT C12 2 C6 C18 CONECT C13 3 N8 N9 O19 CONECT C14 4 N8 H141 H142 H143 CONECT C15 4 N9 C20 H151 H152 CONECT C16 4 N11 C21 H161 H162 CONECT C17 4 N11 C22 H171 H172 CONECT C18 2 C12 C23 CONECT O19 1 C13 CONECT C20 3 C15 N24 N25 CONECT C21 4 C16 C26 N27 H21 CONECT C22 4 C17 C26 H221 H222 CONECT C23 4 C18 H231 H232 H233 CONECT N24 2 C20 C28 CONECT N25 2 C20 C29 CONECT C26 4 C21 C22 H261 H262 CONECT N27 3 C21 H271 H272 CONECT C28 3 N24 C30 C31 CONECT C29 3 N25 C30 C32 CONECT C30 3 C28 C29 C33 CONECT C31 3 C28 C34 H31 CONECT C32 4 C29 H321 H322 H323 CONECT C33 3 C30 C35 H33 CONECT C34 3 C31 C35 H34 CONECT C35 3 C33 C34 H35 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 356 63 HETNAM 356 8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl HETNAM 2 356 -1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-pur HETNAM 3 356 ine-2,6-dione FORMUL 356 C25 H28 N8 O2 RESIDUE 357 52 CONECT C2 3 C3 O8 N1 CONECT C3 3 C2 C4 N1' CONECT C4 3 C3 C5 C7' CONECT C5 3 C4 C10 C6 CONECT O8 1 C2 CONECT C10 4 C5 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C1' 3 C7' C6B C2B CONECT C7' 4 C4 C1' H7'1 H7'2 CONECT C6 3 C5 C7 N1 CONECT C7 4 C6 H71 H72 H73 CONECT N1 3 C2 C6 HN1 CONECT N1' 3 C3 C6' C2' CONECT C6' 4 N1' H6'1 H6'2 H6'3 CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' O4' H3'1 H3'2 CONECT O4' 2 C3' C5' CONECT C5' 4 O4' H5'1 H5'2 H5'3 CONECT C6B 3 C1' C5B H6' CONECT C5B 3 C6B C4' H5' CONECT C4' 3 C5B C3B H4' CONECT C3B 3 C4' C8' C2B CONECT C8' 4 C3B H8'1 H8'2 H8'3 CONECT C2B 3 C1' C3B H2' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN1 1 N1 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H6' 1 C6B CONECT H5' 1 C5B CONECT H4' 1 C4' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H2' 1 C2B END HET 357 52 HETNAM 357 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-M HETNAM 2 357 ETHYLBENZYL)PYRIDIN-2(1H)-ONE FORMUL 357 C20 H28 N2 O2 RESIDUE 358 55 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL2 C6 CONECT CL2 1 C5 CONECT C6 3 C1 C5 N1 CONECT N1 3 C6 C7 C11 CONECT C7 3 N1 O1 C8 CONECT O1 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 N1 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C22 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 F1 C20 CONECT F1 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 F2 CONECT F2 1 C21 CONECT C22 4 C13 C23 C26 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N2 H241 H242 CONECT N2 3 C24 C25 HN2 CONECT C25 4 N2 C26 H251 H252 CONECT C26 4 C22 C25 H261 H262 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN2 1 N2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET 358 55 HETNAM 358 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERID HETNAM 2 358 IN-4-YL-3,4-DIHYDROQUINOLIN-2(1H)-ONE FORMUL 358 C26 H22 Cl2 F2 N2 O1 RESIDUE 359 89 CONECT C14 3 O1 N5 C5 CONECT O1 1 C14 CONECT N5 3 C14 C15 HN5 CONECT C15 4 N5 C18 C20 H15 CONECT C18 4 C15 C19 H18 H18A CONECT C19 4 C18 C2 H19 H19A CONECT C20 3 C15 O5 N6 CONECT O5 1 C20 CONECT N6 3 C20 C21 HN6 CONECT C21 4 N6 C25 H21 H21A CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H17 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C16 C24 CONECT C26 3 C22 N1 N2 CONECT N1 2 C26 HN1 CONECT C2 3 C19 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HN3 HN3A CONECT C1 4 C5 C28 H1 H1A CONECT N4 3 C5 S1 HN4 CONECT C5 4 C14 C1 N4 H5 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H9 H9A CONECT C8 4 C9 H8 H8A H8B CONECT N2 3 C26 HN2 HN2A CONECT C13 3 C12 C6 H13 CONECT C12 3 C13 C3 H12 CONECT C3 3 C12 C4 N7 CONECT C4 3 C3 C27 C28 CONECT C27 3 C4 C6 H27 CONECT C6 3 C13 C27 O6 CONECT N7 3 C3 C29 HN7 CONECT C29 3 N7 C28 H29 CONECT C28 3 C1 C4 C29 CONECT O6 2 C6 C7 CONECT C7 4 O6 C32 H7 H7A CONECT C11 3 C10 C33 H11 CONECT C10 3 C11 C31 H10 CONECT C31 3 C10 C32 H31 CONECT C32 3 C7 C31 C30 CONECT C30 3 C32 C33 H30 CONECT C33 3 C11 C30 C34 CONECT C34 3 C33 O8 O7 CONECT O8 2 C34 HO8 CONECT O7 1 C34 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN6 1 N6 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H27 1 C27 CONECT HN7 1 N7 CONECT H29 1 C29 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H31 1 C31 CONECT H30 1 C30 CONECT HO8 1 O8 END HET 359 89 HETNAM 359 3-[[3-[(2R)-3-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl) HETNAM 2 359 methylamino]-1,5-dioxo-pentan-2-yl]amino]-2-(ethylsulfo HETNAM 3 359 nylamino)-3-oxo-propyl]-1H-indol-5-yl]oxymethyl]benzoic HETNAM 4 359 acid FORMUL 359 C34 H39 N7 O8 S1 RESIDUE 35A 65 CONECT C 3 C1 C4 C17 CONECT C1 3 C C15 H1 CONECT C2 3 C3 C8 H2 CONECT C3 3 C2 C5 H3 CONECT O 2 C4 C25 CONECT C4 4 C O H41 H42 CONECT C5 3 C3 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C25 C27 N28 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C5 C9 H10 CONECT C11 4 C12 C16 H111 H112 CONECT C12 4 C11 C13 C24 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT C15 3 C1 C16 N CONECT C16 4 C11 C15 H161 H162 CONECT N 2 C15 C18 CONECT C17 3 C C18 H17 CONECT C18 3 N C17 N19 CONECT N19 3 C18 S C23 CONECT S 4 N19 C20 O21 O22 CONECT C20 4 S H201 H202 H203 CONECT O21 1 S CONECT O22 1 S CONECT C23 4 N19 H231 H232 H233 CONECT C24 4 C12 H241 H242 H243 CONECT C25 3 O C7 O26 CONECT O26 1 C25 CONECT C27 4 C7 H271 H272 H273 CONECT N28 3 C7 H281 H282 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 N28 CONECT H282 1 N28 END HET 35A 65 HETNAM 35A N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRI HETNAM 2 35A CYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXA HETNAM 3 35A EN-19-YL]-N-METHYLMETHANESULFONAMIDE FORMUL 35A C24 H33 N3 O4 S1 RESIDUE 35B 54 CONECT C1 4 N1 H1 H1A H1B CONECT C2 3 N1 O1 N2 CONECT C3 3 C4 C8 N2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT N1 3 C1 C2 HN CONECT C7 3 C6 C8 C9 CONECT O1 1 C2 CONECT C8 3 C3 C7 H8 CONECT C9 3 C7 C10 S1 CONECT C10 3 C9 C11 BR1 CONECT C11 3 C10 C12 O4 CONECT C12 3 C11 C13 S1 CONECT C13 3 C12 O2 O3 CONECT C14 4 C15 O4 H14 H14A CONECT C15 3 C14 O5 O6 CONECT C16 4 C17 C21 N2 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C16 C20 H21 H21A CONECT N2 3 C2 C3 C16 CONECT S1 2 C9 C12 CONECT O2 2 C13 HO2 CONECT O3 1 C13 CONECT O4 2 C11 C14 CONECT O5 2 C15 HO5 CONECT O6 1 C15 CONECT BR1 1 C10 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT H1B 1 C1 CONECT HN 1 N1 END HET 35B 54 HETNAM 35B 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(methylcarba HETNAM 2 35B moyl)amino]phenyl}thiophene-2-carboxylic acid FORMUL 35B C21 H23 Br1 N2 O6 S1 RESIDUE 35C 14 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 CL9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL10 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 HO7 CONECT O8 2 C2 HO8 CONECT CL9 1 C3 CONECT CL10 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET 35C 14 HETNAM 35C 3,5-dichlorobenzene-1,2-diol FORMUL 35C C6 H4 Cl2 O2 RESIDUE 35D 61 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 O03 N04 CONECT O03 1 C02 CONECT N04 3 C02 C05 C09 CONECT C05 4 N04 C06 H4 H5 CONECT C06 4 C05 C07 H6 H7 CONECT C07 4 C06 C08 C10 H8 CONECT C08 4 C07 C09 H9 H10 CONECT C09 4 N04 C08 H11 H12 CONECT C10 3 C07 N11 C19 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 N18 CONECT N18 2 C17 C19 CONECT C19 3 C10 N18 O20 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 C24 H17 CONECT C22 4 C21 N23 H18 H19 CONECT N23 3 C22 C24 C25 CONECT C24 4 C21 N23 H20 H21 CONECT C25 3 N23 C26 N34 CONECT C26 3 C25 C27 H22 CONECT C27 3 C26 C28 H23 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H24 CONECT C30 3 C29 C31 H25 CONECT C31 3 C30 C32 H26 CONECT C32 3 C31 C33 H27 CONECT C33 3 C28 C32 N34 CONECT N34 2 C25 C33 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C05 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C06 CONECT H8 1 C07 CONECT H9 1 C08 CONECT H10 1 C08 CONECT H11 1 C09 CONECT H12 1 C09 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C29 CONECT H25 1 C30 CONECT H26 1 C31 CONECT H27 1 C32 END HET 35D 61 HETNAM 35D 1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin HETNAM 2 35D -2-yl)piperidin-1-yl]ethanone FORMUL 35D C27 H27 N5 O2 RESIDUE 35E 54 CONECT O01 2 C02 H1 CONECT C02 4 O01 C03 H2 H3 CONECT C03 4 C02 C04 C08 H4 CONECT C04 4 C03 C05 H5 H6 CONECT C05 4 C04 N06 H7 H8 CONECT N06 3 C05 C07 C09 CONECT C07 4 N06 C08 H9 H10 CONECT C08 4 C03 C07 H11 H12 CONECT C09 3 N06 N10 C14 CONECT N10 2 C09 C11 CONECT C11 3 N10 C12 H13 CONECT C12 3 C11 N13 H14 CONECT N13 2 C12 C14 CONECT C14 3 C09 N13 O15 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 C19 H15 CONECT C17 4 C16 N18 H16 H17 CONECT N18 3 C17 C19 C20 CONECT C19 4 C16 N18 H18 H19 CONECT C20 3 N18 C21 N29 CONECT C21 3 C20 C22 H20 CONECT C22 3 C21 C23 H21 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H22 CONECT C25 3 C24 C26 H23 CONECT C26 3 C25 C27 H24 CONECT C27 3 C26 C28 H25 CONECT C28 3 C23 C27 N29 CONECT N29 2 C20 C28 CONECT H1 1 O01 CONECT H2 1 C02 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C04 CONECT H7 1 C05 CONECT H8 1 C05 CONECT H9 1 C07 CONECT H10 1 C07 CONECT H11 1 C08 CONECT H12 1 C08 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C24 CONECT H23 1 C25 CONECT H24 1 C26 CONECT H25 1 C27 END HET 35E 54 HETNAM 35E [1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl HETNAM 2 35E )piperidin-4-yl]methanol FORMUL 35E C22 H25 N5 O2 RESIDUE 35F 42 CONECT C4 3 C5 C1 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 N7 C3 CONECT C10 3 C15 C11 C9 CONECT C13 3 C12 C14 H13 CONECT C15 3 C10 C14 H15 CONECT C17 3 C1 N21 N18 CONECT C20 3 N21 N19 H20 CONECT C22 3 C24 O23 N16 CONECT C24 3 C22 O28 C25 CONECT C26 3 C27 C25 H26 CONECT O23 1 C22 CONECT O28 2 C24 C27 CONECT C27 3 C26 O28 H27 CONECT C25 3 C24 C26 H25 CONECT N16 3 C22 C12 HN16 CONECT C12 3 C13 N16 C11 CONECT C11 3 C10 C12 H11 CONECT C14 3 C13 C15 H14 CONECT C9 3 C5 C10 N8 CONECT N8 2 C9 N7 CONECT N7 3 C6 N8 H141 CONECT C3 3 C6 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C4 C17 C2 CONECT N21 2 C17 C20 CONECT N19 3 C20 N18 HN19 CONECT N18 2 C17 N19 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H25 1 C25 CONECT HN16 1 N16 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN19 1 N19 CONECT H141 1 N7 END HET 35F 42 HETNAM 35F N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl} HETNAM 2 35F furan-2-carboxamide FORMUL 35F C20 H14 N6 O2 RESIDUE 35G 35 CONECT P 4 O1P O2P O5' O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 35G 35 HETNAM 35G GUANOSINE-3',5'-MONOPHOSPHATE FORMUL 35G C10 H12 N5 O7 P1 RESIDUE 35H 55 CONECT C1 3 C2 C3 C11 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 H3 CONECT C5 3 C3 C6 H4 CONECT C6 3 C4 C5 C7 CONECT C7 4 C6 C8 O10 H5 CONECT C8 4 C7 O9 H6 H7 CONECT O9 2 C8 H8 CONECT C11 4 C1 N12 H9 H10 CONECT C15 3 C19 C21 C13 CONECT C17 3 C18 C19 H11 CONECT C18 3 C17 S22 C20 CONECT C19 3 C15 C17 H12 CONECT C21 3 C15 C20 H13 CONECT O25 1 S22 CONECT C27 3 C29 C28 H14 CONECT C30 3 C26 C28 H15 CONECT C31 3 C26 C29 H16 CONECT S22 4 C18 O25 O24 N23 CONECT O24 1 S22 CONECT N23 3 S22 C26 H17 CONECT C26 3 C30 C31 N23 CONECT C29 3 C27 C31 H18 CONECT C28 3 C27 C30 H19 CONECT C20 3 C18 C21 H20 CONECT C13 3 C15 O16 N12 CONECT O16 1 C13 CONECT N12 3 C11 C13 C14 CONECT C14 4 N12 H21 H22 H23 CONECT O10 2 C7 H24 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 O9 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C17 CONECT H12 1 C19 CONECT H13 1 C21 CONECT H14 1 C27 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 N23 CONECT H18 1 C29 CONECT H19 1 C28 CONECT H20 1 C20 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 C14 CONECT H24 1 O10 END HET 35H 55 HETNAM 35H N-{4-[(1S)-1,2-dihydroxyethyl]benzyl}-N-methyl-4-(pheny HETNAM 2 35H lsulfamoyl)benzamide FORMUL 35H C23 H24 N2 O5 S1 RESIDUE 35I 66 CONECT O01 1 C02 CONECT C02 3 O01 N03 C19 CONECT N03 3 C02 N04 C12 CONECT N04 2 N03 C05 CONECT C05 3 N04 C06 H1 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H2 CONECT C08 3 C07 C09 H3 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 H5 CONECT C11 3 C06 C10 C12 CONECT C12 4 N03 C11 C13 H6 CONECT C13 4 C12 C14 H7 H8 CONECT C14 4 C13 C15 H9 H10 CONECT C15 4 C14 F16 F17 F18 CONECT F16 1 C15 CONECT F17 1 C15 CONECT F18 1 C15 CONECT C19 3 C02 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C20 C22 C39 CONECT C22 3 C21 O23 C25 CONECT O23 2 C22 C24 CONECT C24 4 O23 H13 H14 H15 CONECT C25 3 C22 O26 C28 CONECT O26 2 C25 C27 CONECT C27 4 O26 H16 H17 H18 CONECT C28 3 C25 C29 H19 CONECT C29 3 C28 C30 C39 CONECT C30 4 C29 C31 H20 H21 CONECT C31 3 C30 C32 C37 CONECT C32 3 C31 N33 H22 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 H23 H24 CONECT N36 2 C34 C37 CONECT C37 3 C31 N36 N38 CONECT N38 3 C37 H25 H26 CONECT C39 3 C21 C29 H27 CONECT H1 1 C05 CONECT H2 1 C07 CONECT H3 1 C08 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C32 CONECT H23 1 N35 CONECT H24 1 N35 CONECT H25 1 N38 CONECT H26 1 N38 CONECT H27 1 C39 END HET 35I 66 HETSYN 35I (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime HETSYN 2 35I thoxyphenyl)-1-(1-(3,3,3-trifluoropropyl)phthalazin-2(1 HETSYN 3 35I H)-yl)prop-2-en-1-one HETNAM 35I (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet HETNAM 2 35I hoxyphenyl}-1-[(1S)-1-(3,3,3-trifluoropropyl)phthalazin HETNAM 3 35I -2(1H)-yl]prop-2-en-1-one FORMUL 35I C27 H27 F3 N6 O3 RESIDUE 35O 53 CONECT C4 4 C1 C5 H1 H2 CONECT C1 4 C4 C2 H3 H4 CONECT C2 4 C1 C3 H5 H6 CONECT C3 4 C2 C5 H7 H8 CONECT C5 4 C4 C3 N8 H9 CONECT N8 3 C5 C11 N9 CONECT C11 3 N8 N13 C12 CONECT N13 3 C11 C14 H10 CONECT N9 2 N8 C10 CONECT C10 3 N9 C12 H11 CONECT C12 3 C11 C10 C16 CONECT C16 3 C12 O17 N15 CONECT O17 1 C16 CONECT N15 2 C16 C14 CONECT C14 3 N13 N15 N18 CONECT N18 3 C14 C19 H12 CONECT C19 4 N18 C20 C21 H13 CONECT C20 4 C19 H14 H15 H16 CONECT C21 3 C19 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 H17 CONECT C24 3 N23 C29 C25 CONECT C29 3 C24 C28 H18 CONECT C28 3 C29 C27 H19 CONECT C27 3 C28 O30 C26 CONECT O30 2 C27 C31 CONECT C31 4 O30 H20 H21 H22 CONECT C26 3 C27 C25 H23 CONECT C25 3 C24 C26 H24 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C5 CONECT H10 1 N13 CONECT H11 1 C10 CONECT H12 1 N18 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 N23 CONECT H18 1 C29 CONECT H19 1 C28 CONECT H20 1 C31 CONECT H21 1 C31 CONECT H22 1 C31 CONECT H23 1 C26 CONECT H24 1 C25 END HET 35O 53 HETNAM 35O N~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-d HETNAM 2 35O ]pyrimidin-6-yl)-N-(4-methoxyphenyl)-D-alaninamide FORMUL 35O C20 H24 N6 O3 RESIDUE 35P 44 CONECT C24 3 C23 C19 H1 CONECT C23 3 C24 C22 H2 CONECT C22 3 C23 C21 H3 CONECT C21 3 C22 C20 H4 CONECT C20 3 C21 C19 H5 CONECT C19 3 C24 C20 O1 CONECT O1 2 C19 C2 CONECT C2 4 O1 C3 H6 H7 CONECT C3 3 C2 O18 N4 CONECT O18 1 C3 CONECT N4 3 C3 C5 H8 CONECT C5 4 N4 C6 C8 H9 CONECT C6 3 C5 O17 H10 CONECT O17 1 C6 CONECT C8 4 C5 N7 S11 H11 CONECT N7 3 C8 C9 H12 CONECT S11 2 C8 C10 CONECT C10 4 S11 C12 C15 C9 CONECT C12 4 C10 H14 H15 H16 CONECT C15 4 C10 H17 H18 H19 CONECT C9 4 N7 C10 C13 H20 CONECT C13 3 C9 O14 O16 CONECT O14 1 C13 CONECT O16 2 C13 H21 CONECT H1 1 C24 CONECT H2 1 C23 CONECT H3 1 C22 CONECT H4 1 C21 CONECT H5 1 C20 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 N4 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C8 CONECT H12 1 N7 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C9 CONECT H21 1 O16 END HET 35P 44 HETNAM 35P (2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)am HETNAM 2 35P ino]ethyl}-1,3-thiazolidine-4-carboxylic acid FORMUL 35P C16 H20 N2 O5 S1 RESIDUE 35Q 72 CONECT FAD 1 CBN CONECT CBN 4 FAD FAE FAF CBI CONECT FAE 1 CBN CONECT FAF 1 CBN CONECT CBI 3 CBN CAO CBG CONECT CAO 3 CBI CBJ H1 CONECT CBJ 3 CAO OAC NAZ CONECT OAC 1 CBJ CONECT NAZ 3 CBJ CAL H33 CONECT CAL 3 NAZ CBG H2 CONECT CBG 3 CBI CAL CBB CONECT CBB 3 CBG OAB NAY CONECT OAB 1 CBB CONECT NAY 3 CBB CBF H4 CONECT CBF 3 NAY CAN CBH CONECT CAN 3 CBF CBE H5 CONECT CBH 3 CBF NBM CAK CONECT NBM 3 CBH CAV CAW CONECT CAV 4 NBM CAR H6 H7 CONECT CAR 4 CAV NBK H8 H9 CONECT NBK 3 CAR CAA CAS CONECT CAA 4 NBK H11 H12 H13 CONECT CAS 4 NBK CAW H14 H15 CONECT CAW 4 NBM CAS H16 H17 CONECT CAK 3 CBH CAJ H18 CONECT CAJ 3 CAK CBE H19 CONECT CBE 3 CAN CAJ CBD CONECT CBD 3 CBE CAM CAI CONECT CAM 3 CBD CBC H20 CONECT CAI 3 CBD CAG H21 CONECT CAG 3 CAI CAH H22 CONECT CAH 3 CAG CBC H23 CONECT CBC 3 CAM CAH CAX CONECT CAX 4 CBC NBL H24 H25 CONECT NBL 3 CAX CAT C4 CONECT CAT 4 NBL H28 H29 C1 CONECT H1 1 CAO CONECT H2 1 CAL CONECT H4 1 NAY CONECT H5 1 CAN CONECT H6 1 CAV CONECT H7 1 CAV CONECT H8 1 CAR CONECT H9 1 CAR CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAS CONECT H15 1 CAS CONECT H16 1 CAW CONECT H17 1 CAW CONECT H18 1 CAK CONECT H19 1 CAJ CONECT H20 1 CAM CONECT H21 1 CAI CONECT H22 1 CAG CONECT H23 1 CAH CONECT H24 1 CAX CONECT H25 1 CAX CONECT H28 1 CAT CONECT H29 1 CAT CONECT C1 4 CAT O1 H10 H26 CONECT O1 2 C1 C3 CONECT C3 4 O1 C4 H27 H30 CONECT C4 4 NBL C3 H31 H32 CONECT H10 1 C1 CONECT H26 1 C1 CONECT H27 1 C3 CONECT H30 1 C3 CONECT H31 1 C4 CONECT H32 1 C4 CONECT H33 1 NAZ END HET 35Q 72 HETNAM 35Q N-(4-(4-methylpiperazin-1-yl)-3'-(morpholinomethyl)-[1, HETNAM 2 35Q 1'-biphenyl]-3-yl)-6-oxo-4-(trifluoromethyl)-1,6-dihydr HETNAM 3 35Q opyridine-3-carboxamide FORMUL 35Q C29 H32 F3 N5 O3 RESIDUE 35S 70 CONECT CL1 1 C9 CONECT C9 3 CL1 C24 C27 CONECT C24 3 C9 C25 H1 CONECT C25 3 C24 C6 H2 CONECT C27 3 C9 C28 H3 CONECT C28 3 C27 C6 H4 CONECT C6 3 C25 C28 C7 CONECT C7 4 C6 N2 C16 H5 CONECT N2 3 C7 C8 C11 CONECT C8 4 N2 C10 C5 H6 CONECT C11 3 N2 O1 C12 CONECT O1 1 C11 CONECT C12 4 C11 C13 C15 C26 CONECT C13 4 C12 C14 H7 H8 CONECT C14 3 C13 O2 O3 CONECT O2 2 C14 H9 CONECT O3 1 C14 CONECT C15 4 C12 C16 H10 H11 CONECT C16 4 C7 C15 C17 H12 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H13 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 C21 H15 CONECT C21 3 C20 CL2 C22 CONECT CL2 1 C21 CONECT C22 3 C17 C21 H16 CONECT C10 4 C8 C23 H17 H18 CONECT C23 4 C10 H19 H20 H21 CONECT C26 4 C12 H22 H23 H24 CONECT C29 3 C30 N1 C3 CONECT C30 3 C29 C31 H25 CONECT C31 3 C30 C4 H26 CONECT C4 3 C31 C5 H27 CONECT C5 3 C8 C4 N1 CONECT N1 2 C29 C5 CONECT C1 4 C2 C3 H28 H29 CONECT C2 4 C1 C3 H30 H31 CONECT C3 4 C29 C1 C2 H32 CONECT H1 1 C24 CONECT H2 1 C25 CONECT H3 1 C27 CONECT H4 1 C28 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 O2 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C22 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C30 CONECT H26 1 C31 CONECT H27 1 C4 CONECT H28 1 C1 CONECT H29 1 C1 CONECT H30 1 C2 CONECT H31 1 C2 CONECT H32 1 C3 END HET 35S 70 HETNAM 35S {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1 HETNAM 2 35S S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxop HETNAM 3 35S iperidin-3-yl}acetic acid FORMUL 35S C31 H32 Cl2 N2 O3 RESIDUE 35V 51 CONECT CAJ 3 CAU CAW H1 CONECT CAU 3 CAJ OAC CAT CONECT OAC 2 CAU H2 CONECT CAT 3 CAU OAB CAF CONECT OAB 2 CAT H3 CONECT CAF 3 CAT CAH H4 CONECT CAH 3 CAF CAW H5 CONECT CAW 3 CAJ CAH CAZ CONECT CAZ 4 CAW OAD CAP H6 CONECT OAD 2 CAZ H7 CONECT CAP 4 CAZ NAQ H8 H9 CONECT NAQ 3 CAP CAM H10 CONECT CAM 4 NAQ CAO H12 H13 CONECT CAO 4 CAM CAV H14 H15 CONECT CAV 3 CAO CAK CAG CONECT CAK 3 CAV CAY H16 CONECT CAY 3 CAK OAR CAX CONECT OAR 2 CAY CAA CONECT CAA 4 OAR H17 H18 H19 CONECT CAG 3 CAV CAI H20 CONECT CAI 3 CAG CAX H21 CONECT CAX 3 CAY CAI OAS CONECT OAS 2 CAX CAN CONECT CAN 4 OAS CAL H22 H23 CONECT CAL 4 CAN SAE H24 H25 CONECT SAE 2 CAL H26 CONECT H1 1 CAJ CONECT H2 1 OAC CONECT H3 1 OAB CONECT H4 1 CAF CONECT H5 1 CAH CONECT H6 1 CAZ CONECT H7 1 OAD CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 NAQ CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAO CONECT H15 1 CAO CONECT H16 1 CAK CONECT H17 1 CAA CONECT H18 1 CAA CONECT H19 1 CAA CONECT H20 1 CAG CONECT H21 1 CAI CONECT H22 1 CAN CONECT H23 1 CAN CONECT H24 1 CAL CONECT H25 1 CAL CONECT H26 1 SAE END HET 35V 51 HETNAM 35V 4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy) HETNAM 2 35V phenyl]ethyl}amino)ethyl]benzene-1,2-diol FORMUL 35V C19 H25 N1 O5 S1 RESIDUE 35Y 22 CONECT O1 1 C7 CONECT O 1 C CONECT N3 3 C6 C7 HN3 CONECT C 3 O CA OXT CONECT N4 2 N5 C8 CONECT CA 4 C C6 N HA CONECT N5 2 N4 N6 CONECT C6 4 N3 CA H6 H6A CONECT N6 2 N5 N7 CONECT C7 3 O1 N3 C8 CONECT N7 3 N6 C8 HN7 CONECT C8 3 N4 C7 N7 CONECT N 3 CA H H2 CONECT HN3 1 N3 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN7 1 N7 CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET 35Y 22 HETNAM 35Y 3-[(1H-tetrazol-5-ylcarbonyl)amino]-L-alanine FORMUL 35Y C5 H8 N6 O3 RESIDUE 361 36 CONECT F21 1 C5 CONECT C5 3 F21 C6 C4 CONECT C6 3 C5 F27 C1 CONECT F27 1 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C9 CONECT C2 3 C3 F22 C1 CONECT F22 1 C2 CONECT C1 3 C6 C2 H1 CONECT C9 4 C3 C14 C10 H9 CONECT C14 4 C9 N23 C13 H14 CONECT N23 3 C14 HN23 HN2A CONECT C13 4 C14 N12 H13 H13A CONECT N12 3 C13 C29 C11 CONECT C29 3 N12 C19 C23 CONECT C19 3 C29 N18 C20 CONECT N18 2 C19 C11 CONECT C11 3 N12 N18 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C29 C22 H23 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H14 1 C14 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 END HET 361 36 HETNAM 361 (7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimi HETNAM 2 361 dazo[1,2-a:4,5-c']dipyridin-7-amine FORMUL 361 C16 H13 F3 N4 RESIDUE 364 49 CONECT CAM 3 CAI CAV HAM CONECT CAI 3 CAM CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAN HAJ CONECT CAN 3 CAJ CAV HAN CONECT CAV 3 CAM CAN CAW CONECT CAW 3 CAV CAS CAO CONECT CAS 3 CAW CAX HAS CONECT CAO 3 CAW CAK HAO CONECT CAK 3 CAO CAP HAK CONECT CAP 3 CAK CAX HAP CONECT CAX 3 CAS CAP CAY CONECT CAY 3 CAX CAT CAQ CONECT CAT 3 CAY NAZ HAT CONECT CAQ 3 CAY CAL HAQ CONECT CAL 3 CAQ CAR HAL CONECT CAR 3 CAL NAZ HAR CONECT NAZ 3 CAT CAR CAU CONECT CAU 4 NAZ CBA HAU1 HAU2 CONECT CBA 4 CAU PBB PBC OAC CONECT PBB 4 CBA OAD OAE OAA CONECT OAD 1 PBB CONECT OAE 2 PBB HOAE CONECT OAA 2 PBB HOAA CONECT PBC 4 CBA OAF OAG OAB CONECT OAF 2 PBC HOAF CONECT OAG 2 PBC HOAG CONECT OAB 1 PBC CONECT OAC 2 CBA HOAC CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAS 1 CAS CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAP 1 CAP CONECT HAT 1 CAT CONECT HAQ 1 CAQ CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HOAE 1 OAE CONECT HOAA 1 OAA CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAC 1 OAC END HET 364 49 HETSYN 364 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-BIS-PHOSPHONO-ETHYL)-P HETSYN 2 364 YRIDINIUM HETNAM 364 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRID HETNAM 2 364 INIUM FORMUL 364 C19 H20 N1 O7 P2 1+ RESIDUE 365 66 CONECT O3P 2 P HOP3 CONECT B 4 O1 C12 O2' O3' CONECT P 4 O3P O1P O2P O5' CONECT N1 2 C2 C6 CONECT O1 2 B C10 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 4 O1 C11 C17 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 B C11 C16 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 O19 CONECT C17 4 C10 N18 H17 H17A CONECT N18 3 C17 HN18 HN1A CONECT O19 2 C16 C20 CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 B C2' CONECT C20 4 O19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 O23 H22 H22A CONECT O23 2 C22 HO23 CONECT O2P 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 B C3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H2' 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HO23 1 O23 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP3 1 O3P CONECT HOP2 1 O2P END HET 365 66 HETSYN 365 3-AMINOMETHYL-7-(3-HYDROXY-PROPOXY)-3H-BENZO[C][1,2]OXA HETSYN 2 365 BOROL-1-OL modified adenosine HETNAM 365 [(1S,5R,6R,7'S,8R)-7'-(aminomethyl)-6-(6-aminopurin-9-y HETNAM 2 365 l)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuida HETNAM 3 365 bicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3. HETNAM 4 365 0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphat HETNAM 5 365 e FORMUL 365 C21 H27 B1 N6 O10 P1 1- RESIDUE 367 51 CONECT C01 3 C02 C06 C10 CONECT C02 3 C01 C03 N20 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 C13 CONECT C10 3 C01 C11 H10 CONECT C11 3 C10 C14 C17 CONECT C13 3 C06 C14 H13 CONECT C14 3 C11 C13 H14 CONECT C17 3 C11 N18 N19 CONECT N18 2 C17 H18 CONECT N19 3 C17 H191 H192 CONECT N20 3 C02 C21 H20 CONECT C21 3 N20 O22 C27 CONECT O22 1 C21 CONECT C27 3 C21 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 S36 CONECT C32 3 C27 C31 H32 CONECT S36 4 C31 O38 O42 O43 CONECT O38 2 S36 C44 CONECT O42 1 S36 CONECT O43 1 S36 CONECT C44 4 O38 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 O47 H461 H462 CONECT O47 2 C46 H47 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H20 1 N20 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H47 1 O47 END HET 367 51 HETNAM 367 3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL} HETNAM 2 367 AMINO)CARBONYL]BENZENESULFONATE FORMUL 367 C21 H21 N3 O5 S1 RESIDUE 368 49 CONECT C01 3 C02 C06 B07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C12 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT B07 3 C01 O08 O11 CONECT O08 2 B07 C09 CONECT C09 4 O08 C10 H091 H092 CONECT C10 4 C09 O11 C27 H10 CONECT O11 2 B07 C10 CONECT C12 4 C04 C13 O18 H12 CONECT C13 4 C12 NP4 H131 H132 CONECT NP4 3 C13 C15 HP4 CONECT C15 3 NP4 NP6 NP7 CONECT NP6 3 C15 HP61 HP62 CONECT NP7 2 C15 HP7 CONECT O18 2 C12 C19 CONECT C19 3 O18 O20 C21 CONECT O20 1 C19 CONECT C21 3 C19 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 NP5 H24 CONECT NP5 2 C24 C26 CONECT C26 3 C21 NP5 H26 CONECT C27 4 C10 O28 H271 H272 CONECT O28 2 C27 H28 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HP4 1 NP4 CONECT HP61 1 NP6 CONECT HP62 1 NP6 CONECT HP7 1 NP7 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 O28 END HET 368 49 HETNAM 368 (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROX HETNAM 2 368 YMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINAT HETNAM 3 368 E FORMUL 368 C18 H21 B1 N4 O5 RESIDUE 369 45 CONECT C10 3 C9 O2 C17 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C19 3 C18 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C22 3 C21 C23 O4 CONECT C23 3 C22 C18 H23 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C17 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O1 C7 CONECT O1 2 C6 HO1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C4 C8 CONECT O2 2 C10 C11 CONECT C11 3 C12 O2 C16 CONECT C14 3 C13 C15 O3 CONECT O3 2 C14 HO3 CONECT C16 3 C15 C11 H16 CONECT C17 3 C10 C2 C18 CONECT C18 3 C19 C23 C17 CONECT C20 3 C19 C21 H20 CONECT O4 2 C22 HO4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO3 1 O3 CONECT H16 1 C16 CONECT H20 1 C20 CONECT HO4 1 O4 END HET 369 45 HETNAM 369 5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphth HETNAM 2 369 alen-2-ol FORMUL 369 C23 H18 O4 RESIDUE 36A 59 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 C27 HN6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 SD C4' HD HDA CONECT SD 2 CD CG CONECT CG 4 CB SD HG HGA CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C27 4 N6 C28 H27 H27A CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C30 3 C29 C31 CL34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT CL34 1 C30 CONECT C4' 4 CD C3' O4' H4' CONECT O4' 2 C1' C4' CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H4' 1 C4' CONECT HOXT 1 OXT END HET 36A 59 HETNAM 36A (S)-2-amino-4-(((2S,3S,4R,5R)-5-(6-(3-chlorobenzylamino HETNAM 2 36A )-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)meth HETNAM 3 36A ylthio)butanoic acid FORMUL 36A C21 H25 Cl1 N6 O5 S1 RESIDUE 36C 37 CONECT FAW 1 CAV CONECT CAV 3 FAW CAY CAU CONECT CAY 3 CAV CAZ H1 CONECT CAZ 3 CAY CAS H2 CONECT CAU 3 CAV CAT H3 CONECT CAT 3 CAU CAS H4 CONECT CAS 3 CAZ CAT CAR CONECT CAR 4 CAS NAQ H5 H6 CONECT NAQ 3 CAR CAP H7 CONECT CAP 3 NAQ CAC NAO CONECT CAC 3 CAP CAB NAD CONECT CAB 3 CAC OAA OBA CONECT OAA 1 CAB CONECT OBA 2 CAB H8 CONECT NAD 2 CAC CAE CONECT CAE 3 NAD CAF CAN CONECT CAF 3 CAE CAG H9 CONECT CAG 3 CAF CAH H10 CONECT NAO 2 CAP CAN CONECT CAN 3 CAE NAO CAM CONECT CAM 3 CAN CAH H11 CONECT CAH 3 CAG CAM CAI CONECT CAI 4 CAH FAJ FAK FAL CONECT FAJ 1 CAI CONECT FAK 1 CAI CONECT FAL 1 CAI CONECT H1 1 CAY CONECT H2 1 CAZ CONECT H3 1 CAU CONECT H4 1 CAT CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 NAQ CONECT H8 1 OBA CONECT H9 1 CAF CONECT H10 1 CAG CONECT H11 1 CAM END HET 36C 37 HETNAM 36C 3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxalin HETNAM 2 36C e-2-carboxylic acid FORMUL 36C C17 H11 F4 N3 O2 RESIDUE 36E 18 CONECT CAA 3 CAB CAD HAA CONECT CAB 3 CAA CAG HAB CONECT FAC 1 CAI CONECT CAD 3 CAA CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAG NAK CONECT CAG 3 CAB CAF NAL CONECT FAH 1 CAI CONECT CAI 4 FAC FAH CAJ FAM CONECT CAJ 3 CAI NAK NAL CONECT NAK 3 CAF CAJ HNAK CONECT NAL 2 CAG CAJ CONECT FAM 1 CAI CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HNAK 1 NAK END HET 36E 18 HETNAM 36E 2-(trifluoromethyl)-1H-benzimidazole FORMUL 36E C8 H5 F3 N2 RESIDUE 36F 66 CONECT CAA 4 CAY HAA HAAA HAAB CONECT OAB 1 CAX CONECT OAC 1 CBA CONECT CAD 3 CAE CAY HAD CONECT CAE 3 CAD CBB HAE CONECT CAF 3 CAY CBC HAF CONECT CAG 3 CAZ NBE HAG CONECT CAH 4 CAI CAJ HAH HAHA CONECT CAI 4 CAH CAM HAI HAIA CONECT CAJ 4 CAH CAN HAJ HAJA CONECT CAK 4 CAL CAO HAK HAKA CONECT CAL 4 CAK CAP HAL HALA CONECT CAM 4 CAI CAZ HAM HAMA CONECT CAN 4 CAJ CBD HAN HANA CONECT CAO 4 CAK NBE HAO HAOA CONECT CAP 4 CAL NBF HAP HAPA CONECT CAQ 4 SAW CBG HAQ HAQA CONECT NAR 2 NAS CAZ CONECT NAS 2 NAR NBE CONECT NAT 3 CAX CBG HNAT CONECT NAU 3 CAX CBH HNAU CONECT OAV 2 CBA CBB CONECT SAW 2 CAQ CBD CONECT CAX 3 OAB NAT NAU CONECT CAY 3 CAA CAD CAF CONECT CAZ 3 CAG CAM NAR CONECT CBA 3 OAC OAV NBF CONECT CBB 3 CAE OAV CBC CONECT CBC 3 CAF CBB NBF CONECT CBD 4 CAN SAW CBH HBD CONECT NBE 3 CAG CAO NAS CONECT NBF 3 CAP CBA CBC CONECT CBG 4 CAQ NAT CBH HBG CONECT CBH 4 NAU CBD CBG HBH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAT 1 NAT CONECT HNAU 1 NAU CONECT HBD 1 CBD CONECT HBG 1 CBG CONECT HBH 1 CBH END HET 36F 66 HETNAM 36F 5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thi HETNAM 2 36F eno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)b HETNAM 3 36F utyl]-1,3-benzoxazol-2(3H)-one FORMUL 36F C24 H32 N6 O3 S1 RESIDUE 36G 39 CONECT CAF 4 CAE NAH HAF1 HAF2 CONECT CAE 4 CAF CA0 HAE1 HAE2 CONECT CAC 3 CAB CAK CA0 CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAI HAA CONECT CAI 3 CAA CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAC CAJ NAH CONECT CAO 3 OAT NAP NAH CONECT OAT 1 CAO CONECT NAP 3 CAO CAQ HAP CONECT CA0 4 CAE CAC HA01 HA02 CONECT CAQ 3 NAP CAU CAR CONECT CAU 3 CAQ CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAS HAW CONECT CAS 3 CAW CAR HAS CONECT CAR 3 CAQ CAS OAG CONECT NAH 3 CAF CAK CAO CONECT OAG 2 CAR CAH CONECT CAH 4 OAG HAH1 HAH2 HAH3 CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HA01 1 CA0 CONECT HA02 1 CA0 CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAP 1 NAP CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAS 1 CAS CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH END HET 36G 39 HETNAM 36G N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxam HETNAM 2 36G ide FORMUL 36G C17 H18 N2 O2 RESIDUE 36I 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAE CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAQ CONECT C5 3 C4 C6 SAI CONECT C6 3 N1 C5 CAA CONECT CAA 3 C6 CAH HAA CONECT CAE 3 C2 CAF CAM CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAO HAG CONECT CAH 3 CAA SAI HAH CONECT SAI 2 C5 CAH CONECT CAM 3 CAE CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAG CAN HAO CONECT CAP 4 NAQ CAS HAP HAPA CONECT NAQ 3 C4 CAP CAR CONECT CAR 4 NAQ CAU HAR HARA CONECT CAS 4 CAP OAT HAS HASA CONECT OAT 2 CAS CAU CONECT CAU 4 CAR OAT HAU HAUA CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT HAUA 1 CAU END HET 36I 36 HETNAM 36I 4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine FORMUL 36I C16 H15 N3 O1 S1 RESIDUE 36J 47 CONECT CAO 4 CAL CAW H1 H2 CONECT CAL 4 CAO CAM H3 H4 CONECT CAM 4 CAL CAV H5 H6 CONECT CAV 4 CAM CAA OAP H7 CONECT CAA 4 CAV H8 H9 H10 CONECT OAP 2 CAV CAQ CONECT CAQ 3 OAP OAB CAU CONECT OAB 1 CAQ CONECT CAU 3 CAQ CAS CAT CONECT CAS 3 CAU OAD CAH CONECT OAD 2 CAS H11 CONECT CAH 3 CAS CAR H12 CONECT CAR 3 CAH OAC CAI CONECT OAC 2 CAR H13 CONECT CAI 3 CAR CAT H14 CONECT CAT 3 CAU CAI CAG CONECT CAG 3 CAT CAF H15 CONECT CAF 3 CAG CAJ H16 CONECT CAJ 4 CAF CAK H17 H18 CONECT CAK 4 CAJ CAN H19 H20 CONECT CAN 4 CAK CAW H21 H22 CONECT CAW 4 CAO CAN OAE H23 CONECT OAE 2 CAW H24 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAV CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 OAD CONECT H12 1 CAH CONECT H13 1 OAC CONECT H14 1 CAI CONECT H15 1 CAG CONECT H16 1 CAF CONECT H17 1 CAJ CONECT H18 1 CAJ CONECT H19 1 CAK CONECT H20 1 CAK CONECT H21 1 CAN CONECT H22 1 CAN CONECT H23 1 CAW CONECT H24 1 OAE END HET 36J 47 HETNAM 36J (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,1 HETNAM 2 36J 0-octahydro-1H-2-benzoxacyclotetradecin-1-one FORMUL 36J C18 H24 O5 RESIDUE 36K 41 CONECT CAF 4 CAE HAF1 HAF2 HAF3 CONECT CAE 4 CAF NAD HAE1 HAE2 CONECT NAD 3 CAE CAC CAM CONECT CAC 3 NAD CAB CAK CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAI HAA CONECT CAI 3 CAA CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAC CAJ NAL CONECT NAL 2 CAK CAM CONECT CAM 3 NAD NAL NAN CONECT NAN 3 CAM CAO HAN CONECT CAO 3 NAN OAT NAP CONECT OAT 1 CAO CONECT NAP 3 CAO CAQ HAP CONECT CAQ 3 NAP CAU CAR CONECT CAU 3 CAQ CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAS HAW CONECT CAS 3 CAW CAR HAS CONECT CAR 3 CAQ CAS OAG CONECT OAG 2 CAR CAH CONECT CAH 4 OAG HAH1 HAH2 HAH3 CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAN 1 NAN CONECT HAP 1 NAP CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAS 1 CAS CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH END HET 36K 41 HETNAM 36K 1-(1-ethylbenzimidazol-2-yl)-3-(2-methoxyphenyl)urea FORMUL 36K C17 H18 N4 O2 RESIDUE 36L 91 CONECT CAO 4 CAS CAN H1 H2 CONECT CAS 4 CAO OAT CAU H3 CONECT OAT 2 CAS H4 CONECT CAU 4 CAS CBA OBB CAV CONECT CBA 4 CAU H5 H6 H7 CONECT OBB 2 CAU CAV CONECT CAV 4 CAU OBB CAW H8 CONECT CAW 3 CAV CAX H9 CONECT CAX 3 CAW CAY H10 CONECT CAY 4 CAX CAZ CAC H11 CONECT CAZ 4 CAY H12 H13 H14 CONECT CAC 4 CAY CAB OAD H15 CONECT CAB 4 CAC CAA H16 H17 CONECT OAD 2 CAC CAE CONECT CAE 3 OAD OAG CAF CONECT OAG 1 CAE CONECT CAF 4 CAE CAA H18 H19 CONECT CAA 4 CAB CAF CAH H20 CONECT CAH 4 CAA CAI H21 H22 CONECT CAI 3 CAH CAJ H23 CONECT CAJ 3 CAI CAK H24 CONECT CAK 3 CAJ OAL OAM CONECT OAL 1 CAK CONECT OAM 2 CAK CAN CONECT CAN 4 CAO OAM CAP H25 CONECT CAP 4 CAN CAR CAQ H26 CONECT CAR 4 CAP H27 H28 H29 CONECT CAQ 4 CAP OBC CBD H30 CONECT OBC 2 CAQ CBE CONECT CBE 4 OBC H31 H32 H33 CONECT CBD 3 CAQ CBG CBF CONECT CBG 4 CBD H34 H35 H36 CONECT CBF 3 CBD CBH H37 CONECT CBH 3 CBF CBI H38 CONECT CBI 3 CBH CBJ H39 CONECT CBJ 3 CBI CBL CBK CONECT CBL 4 CBJ H40 H41 H42 CONECT CBK 3 CBJ CBM H43 CONECT CBM 3 CBK NBN CBQ CONECT NBN 2 CBM CBO CONECT CBO 3 NBN CBR OBP CONECT CBR 4 CBO H44 H45 H46 CONECT OBP 2 CBO CBQ CONECT CBQ 3 CBM OBP H47 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAS CONECT H4 1 OAT CONECT H5 1 CBA CONECT H6 1 CBA CONECT H7 1 CBA CONECT H8 1 CAV CONECT H9 1 CAW CONECT H10 1 CAX CONECT H11 1 CAY CONECT H12 1 CAZ CONECT H13 1 CAZ CONECT H14 1 CAZ CONECT H15 1 CAC CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAF CONECT H19 1 CAF CONECT H20 1 CAA CONECT H21 1 CAH CONECT H22 1 CAH CONECT H23 1 CAI CONECT H24 1 CAJ CONECT H25 1 CAN CONECT H26 1 CAP CONECT H27 1 CAR CONECT H28 1 CAR CONECT H29 1 CAR CONECT H30 1 CAQ CONECT H31 1 CBE CONECT H32 1 CBE CONECT H33 1 CBE CONECT H34 1 CBG CONECT H35 1 CBG CONECT H36 1 CBG CONECT H37 1 CBF CONECT H38 1 CBH CONECT H39 1 CBI CONECT H40 1 CBL CONECT H41 1 CBL CONECT H42 1 CBL CONECT H43 1 CBK CONECT H44 1 CBR CONECT H45 1 CBR CONECT H46 1 CBR CONECT H47 1 CBQ END HET 36L 91 HETSYN 36L Rhizoxin HETNAM 36L (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E HETNAM 2 36L ,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4 HETNAM 3 36L -yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxat HETNAM 4 36L ricyclo[14.3.1.0~5,7~]icosa-3,13-diene-12,18-dione FORMUL 36L C35 H47 N1 O8 RESIDUE 36M 25 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 4 CAA CAI H4 H5 CONECT CAI 4 CAH OAJ H6 H7 CONECT OAJ 2 CAI CAK CONECT CAK 3 OAJ OAB CAM CONECT OAB 1 CAK CONECT CAM 3 CAK CAF CAG CONECT CAF 3 CAM CAD H8 CONECT CAD 3 CAF CAL H9 CONECT CAL 3 CAD OAC CAE CONECT OAC 2 CAL H10 CONECT CAE 3 CAL CAG H11 CONECT CAG 3 CAM CAE H12 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAF CONECT H9 1 CAD CONECT H10 1 OAC CONECT H11 1 CAE CONECT H12 1 CAG END HET 36M 25 HETNAM 36M propyl 4-hydroxybenzoate FORMUL 36M C10 H12 O3 RESIDUE 36P 33 CONECT CAO 4 CAS NAE HAO1 HAO2 CONECT CAS 4 CAO CAN HAS1 HAS2 CONECT CAN 3 CAS CAM CAD CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAM CAB HAL CONECT CAB 3 CAL CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAN CAC NAE CONECT NAE 3 CAO CAD CAF CONECT CAF 3 NAE OAA CAG CONECT OAA 1 CAF CONECT CAG 3 CAF NAH CAP CONECT NAH 2 CAG CAI CONECT CAP 3 CAG SAQ HAP CONECT SAQ 2 CAP CAI CONECT CAI 3 NAH SAQ CAJ CONECT CAJ 3 CAI CAK CAT CONECT CAK 3 CAJ CAR HAK CONECT CAR 3 CAK SAU HAR CONECT SAU 2 CAR CAT CONECT CAT 3 CAJ SAU HAT CONECT HAO1 1 CAO CONECT HAS1 1 CAS CONECT HAO2 1 CAO CONECT HAS2 1 CAS CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAT 1 CAT CONECT HAR 1 CAR END HET 36P 33 HETNAM 36P 2,3-dihydroindol-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl HETNAM 2 36P )methanone FORMUL 36P C16 H12 N2 O1 S2 RESIDUE 36S 56 CONECT CAB 4 OAS H1 H2 H3 CONECT OAS 2 CAB CAV CONECT CAV 3 OAS CAF CAW CONECT CAF 3 CAV CAD H4 CONECT CAD 3 CAF CAE H5 CONECT CAE 3 CAD CAG H6 CONECT CAG 3 CAE CAW H7 CONECT CAW 3 CAV CAG CAX CONECT CAX 3 CAW NAR CAU CONECT NAR 3 CAX CAY H8 CONECT CAU 3 CAX CL CAZ CONECT CL 1 CAU CONECT CAZ 3 CAU CAJ CAY CONECT CAJ 3 CAZ CAT H9 CONECT CAY 3 NAR CAZ CAI CONECT CAI 3 CAY CAH H10 CONECT CAH 3 CAI CAT H11 CONECT CAT 3 CAJ CAH CBA CONECT CBA 4 CAT CAM CAL H12 CONECT CAM 4 CBA CAP H13 H14 CONECT CAP 4 CAM NBB H15 H16 CONECT CAL 4 CBA CAO H17 H18 CONECT CAO 4 CAL NBB H19 H20 CONECT NBB 3 CAP CAO CAN CONECT CAN 4 NBB C1 H22 H23 CONECT C1 4 CAN H24 H25 N1 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAF CONECT H5 1 CAD CONECT H6 1 CAE CONECT H7 1 CAG CONECT H8 1 NAR CONECT H9 1 CAJ CONECT H10 1 CAI CONECT H11 1 CAH CONECT H12 1 CBA CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 CAP CONECT H16 1 CAP CONECT H17 1 CAL CONECT H18 1 CAL CONECT H19 1 CAO CONECT H20 1 CAO CONECT H22 1 CAN CONECT H23 1 CAN CONECT H24 1 C1 CONECT H25 1 C1 CONECT N1 3 C1 C3 H21 CONECT C3 4 N1 H26 H27 H28 CONECT H21 1 N1 CONECT H26 1 C3 CONECT H27 1 C3 CONECT H28 1 C3 END HET 36S 56 HETNAM 36S 2-{4-[3-chloro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperi HETNAM 2 36S din-1-yl}-N-methylethanamine FORMUL 36S C23 H28 Cl1 N3 O1 RESIDUE 36U 37 CONECT C4 3 C13 C2 S5 CONECT C14 4 C13 C15 H1 H2 CONECT C6 3 C11 C7 S5 CONECT C11 3 C6 C10 CL1 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 H5 CONECT C10 3 C11 C9 H6 CONECT C13 3 C4 C14 O2 CONECT C3 4 C2 C15 H7 H8 CONECT O1 2 C2 H9 CONECT C2 3 C4 C3 O1 CONECT S5 2 C4 C6 CONECT CL1 1 C11 CONECT C15 4 C14 C3 C16 H10 CONECT C16 3 C15 C17 C22 CONECT C17 3 C16 CL2 C19 CONECT CL2 1 C17 CONECT C19 3 C17 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C20 C22 H13 CONECT C22 3 C16 C21 CL3 CONECT CL3 1 C22 CONECT O2 1 C13 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 O1 CONECT H10 1 C15 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C21 END HET 36U 37 HETNAM 36U (5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl HETNAM 2 36U )-3-hydroxycyclohex-2-en-1-one FORMUL 36U C18 H13 Cl3 O2 S1 RESIDUE 36V 39 CONECT C4 3 C5 C7 C3 CONECT C14 4 C7 C12 H1 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 H4 CONECT C11 4 C9 C12 S15 H5 CONECT C7 4 C4 C14 C8 H6 CONECT C8 4 C7 C9 H7 H8 CONECT C9 3 C11 C8 O10 CONECT C12 3 C14 C11 O13 CONECT C3 3 C4 C2 H9 CONECT C1 3 C6 C2 H10 CONECT C2 3 C3 C1 H11 CONECT O10 1 C9 CONECT O13 1 C12 CONECT S15 2 C11 C16 CONECT C16 3 S15 C17 C21 CONECT C17 3 C16 C18 H12 CONECT C18 3 C17 C19 H13 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 C21 H15 CONECT C21 3 C16 C20 N22 CONECT N22 3 C21 O23 O24 CONECT O23 1 N22 CONECT O24 1 N22 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C3 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C20 END HET 36V 39 HETNAM 36V trans-2-[(2-nitrophenyl)sulfanyl]-5-phenylcyclohexane-1 HETNAM 2 36V ,3-dione FORMUL 36V C18 H15 N1 O4 S1 RESIDUE 36X 30 CONECT N1 2 C6 H1 CONECT C6 3 N1 C5 C7 CONECT C5 3 C6 C4 C1 CONECT C4 4 C5 C3 H3 H16 CONECT C3 4 C4 C2 H4 H17 CONECT C2 4 C3 C1 H5 H18 CONECT C1 3 C5 C2 N CONECT C7 3 C6 C11 C8 CONECT C11 3 C7 N C10 CONECT N 3 C1 C11 C CONECT C 4 N H6 H7 H2 CONECT C10 4 C11 C9 H9 H10 CONECT C9 4 C10 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT H1 1 N1 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 C CONECT H7 1 C CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H16 1 C4 CONECT H17 1 C3 CONECT H18 1 C2 CONECT H2 1 C END HET 36X 30 HETNAM 36X 4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin- HETNAM 2 36X 8(1H)-imine FORMUL 36X C12 H16 N2 RESIDUE 36Y 19 CONECT C2 3 N3 N1 H1 CONECT C5 3 C4 N1 H2 CONECT C4 3 C5 C6 N3 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 BR CONECT C10 3 C9 C11 H5 CONECT BR 1 C9 CONECT C11 3 C6 C10 H6 CONECT N3 2 C2 C4 CONECT N1 3 C2 C5 H7 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 N1 END HET 36Y 19 HETNAM 36Y 4-(4-bromophenyl)-1H-imidazole FORMUL 36Y C9 H7 Br1 N2 RESIDUE 36Z 32 CONECT CAF 4 CAE H1 H2 H3 CONECT CAE 3 CAF OAA CAD CONECT OAA 2 CAE NAB CONECT NAB 2 OAA CAC CONECT CAC 3 NAB CAG CAD CONECT CAG 4 CAC H4 H5 H6 CONECT CAD 3 CAE CAC CAH CONECT CAH 3 CAD CAM CAI CONECT CAM 3 CAH CAL H7 CONECT CAI 3 CAH CAJ H8 CONECT CAJ 3 CAI NAR CAK CONECT NAR 3 CAJ H9 H10 CONECT CAK 3 CAJ CAL H11 CONECT CAL 3 CAM CAK CAN CONECT CAN 3 CAL OAO OAP CONECT OAO 1 CAN CONECT OAP 2 CAN CAQ CONECT CAQ 4 OAP H12 H13 H14 CONECT H1 1 CAF CONECT H2 1 CAF CONECT H3 1 CAF CONECT H4 1 CAG CONECT H5 1 CAG CONECT H6 1 CAG CONECT H7 1 CAM CONECT H8 1 CAI CONECT H9 1 NAR CONECT H10 1 NAR CONECT H11 1 CAK CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAQ END HET 36Z 32 HETNAM 36Z methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate FORMUL 36Z C13 H14 N2 O3 RESIDUE 370 52 CONECT C 4 C1 H HA HB CONECT N 2 N1 C4 CONECT O 2 C4 C5 CONECT S 2 C6 C18 CONECT C1 3 C C2 N4 CONECT N1 2 N C5 CONECT O1 2 C7 C8 CONECT C2 3 C1 C3 C19 CONECT N2 3 C10 C11 HN2 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 N4 C19 HN3 CONECT C4 3 N O C3 CONECT N4 2 C1 N3 CONECT C5 3 O N1 C6 CONECT C6 3 S C5 C7 CONECT C7 3 O1 C6 C13 CONECT C8 4 O1 C9 C12 H8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 N2 C9 H10 H10A CONECT C11 4 N2 C12 H11 H11A CONECT C12 4 C8 C11 H12 H12A CONECT C13 3 C7 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 S C13 C17 CONECT C19 3 C2 N3 C20 CONECT C20 4 C19 H20 H20A H20B CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN3 1 N3 END HET 370 52 HETNAM 370 4-[(2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-o HETNAM 2 370 xadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine FORMUL 370 C21 H23 N5 O2 S1 RESIDUE 371 45 CONECT O1 2 C1 C8 CONECT C1 3 O1 C2 C10 CONECT C2 3 C1 C3 O3 CONECT C3 3 C2 C9 O2 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 C16 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N1 CONECT C8 3 O1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O2 1 C3 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O5 CONECT C14 3 C13 C15 O4 CONECT C15 3 C10 C14 H15 CONECT C16 4 C5 H161 H162 H163 CONECT O3 2 C2 HO3 CONECT O4 2 C14 HO4 CONECT O5 2 C13 HO5 CONECT C17 4 C18 C19 H171 H172 CONECT C18 4 C17 N1 H181 H182 CONECT N1 3 C7 C18 S1 CONECT S1 4 N1 C19 O7 O6 CONECT C19 4 C17 S1 H191 H192 CONECT O7 1 S1 CONECT O6 1 S1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET 371 45 HETNAM 371 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2- HETNAM 2 371 YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE FORMUL 371 C19 H17 N1 O7 S1 RESIDUE 372 31 CONECT N14 1 C13 CONECT C13 2 N14 C12 CONECT C12 4 C13 C7 H1 H2 CONECT C7 4 C12 C8 C2 H3 CONECT C8 3 C7 O11 N9 CONECT O11 1 C8 CONECT N9 3 C8 C10 C3 CONECT C10 4 N9 H4 H5 H6 CONECT C2 3 C7 C1 C3 CONECT C1 3 C2 C6 H7 CONECT C3 3 N9 C2 C4 CONECT C4 3 C3 C5 H8 CONECT C5 3 C4 C6 H9 CONECT C6 3 C1 C5 N15 CONECT N15 3 C6 C16 H10 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 H11 H12 H13 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C7 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C1 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 N15 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 END HET 372 31 HETNAM 372 N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-i HETNAM 2 372 ndol-5-yl]acetamide FORMUL 372 C13 H13 N3 O2 RESIDUE 373 55 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N11 CONECT N11 3 C6 C12 HN11 CONECT C12 3 N11 C13 O1 CONECT C13 3 C12 C14 C16 CONECT C14 3 C1 C13 H14 CONECT C16 3 C13 N17 C20 CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 C19 C24 CONECT C19 3 C18 C20 C27 CONECT C20 3 C16 C19 H20 CONECT C24 3 C18 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C31 CONECT C27 3 C19 C26 H27 CONECT C31 4 C26 N32 H311 H312 CONECT N32 3 C31 C35 C39 CONECT C35 4 N32 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 C48 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 N32 C38 H391 H392 CONECT C48 4 C37 N50 H481 H482 CONECT N50 3 C48 H501 H502 CONECT O1 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN11 1 N11 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H501 1 N50 CONECT H502 1 N50 END HET 373 55 HETNAM 373 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2 HETNAM 2 373 -YL)QUINOLIN-2(1H)-ONE FORMUL 373 C24 H26 N4 O1 RESIDUE 376 47 CONECT C18 3 C17 C13 C9 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 C12 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C18 C10 N2 CONECT N2 3 C9 C8 HN2 CONECT C8 3 N2 O8 C7 CONECT O8 1 C8 CONECT C7 3 C8 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 376 47 HETNAM 376 N-[(naphthalen-1-ylamino)(oxo)acetyl]-beta-D-glucopyran HETNAM 2 376 osylamine FORMUL 376 C18 H20 N2 O7 RESIDUE 377 34 CONECT C10 4 C03 C05 H1 H2 CONECT C11 4 C04 C05 H3 H4 CONECT N01 3 C04 H5 H6 CONECT C02 4 C06 C07 C09 C12 CONECT C03 4 C10 C06 C08 C13 CONECT C04 4 C11 N01 C07 C08 CONECT C05 4 C10 C11 C09 H8 CONECT C06 4 C02 C03 H9 H10 CONECT C07 4 C02 C04 H11 H12 CONECT C08 4 C03 C04 H13 H14 CONECT C09 4 C02 C05 H15 H16 CONECT C12 4 C02 H17 H18 H19 CONECT C13 4 C03 H20 H21 H22 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 N01 CONECT H6 1 N01 CONECT H8 1 C05 CONECT H9 1 C06 CONECT H10 1 C06 CONECT H11 1 C07 CONECT H12 1 C07 CONECT H13 1 C08 CONECT H14 1 C08 CONECT H15 1 C09 CONECT H16 1 C09 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C13 END HET 377 34 HETNAM 377 Memantine FORMUL 377 C12 H21 N1 RESIDUE 378 111 CONECT C 3 O CA NBJ CONECT N 3 CA CBR HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CAA 3 CAN HAA HAAA CONECT CAB 3 CAO HAB HABA CONECT CAC 4 OBN HAC HACA HACB CONECT CAF 4 CCB HAF HAFA HAFB CONECT CAG 4 CCB HAG HAGA HAGB CONECT CAH 4 CCB HAH HAHA HAHB CONECT OAI 1 CBO CONECT SAI 2 CAY CBG CONECT OAK 1 CBQ CONECT OAL 1 CBR CONECT OAM 2 CCC HOAM CONECT CAN 3 CAA CBB HAN CONECT CAO 3 CAB CBD HAO CONECT CAP 3 CAQ CAR HAP CONECT CAQ 3 CAP CAS CBV CONECT CAR 3 CAP CBA HAR CONECT CAS 4 CAQ NCA HAS HASA CONECT CAT 3 CAV CBS HAT CONECT CAU 3 CAW CBS HAU CONECT CAV 3 CAT CBU HAV CONECT CAW 3 CAU CBU HAW CONECT CAY 3 SAI CAZ CBA CONECT CAZ 2 CAY CBT CONECT CBA 3 CAR CAY CBW CONECT CBB 4 CAN NBJ HBB HBBA CONECT CBC 4 CBE CBF HBC HBCA CONECT CBD 4 CAO CBS HBD HBDA CONECT CBE 4 CBC NCA HBE HBEA CONECT CBF 4 CBC CCC HBF HBFA CONECT CBG 4 SAI CBT HBG HBGA CONECT CBH 4 CBU CCC HBH HBHA CONECT NBJ 3 C CBB HNBJ CONECT NBK 3 CBO CBZ HNBK CONECT NBM 3 CBQ NCA HNBM CONECT OBN 2 CAC CBO CONECT CBO 3 OAI NBK OBN CONECT CBQ 3 OAK NBM CBZ CONECT CBR 3 N OAL CCC CONECT CBS 3 CAT CAU CBD CONECT CBT 3 CAZ CBG HBT CONECT CBU 3 CAV CAW CBH CONECT CBV 3 CAQ CBW HBV CONECT CBW 3 CBA CBV HBW CONECT CBZ 4 NBK CBQ CCB HBZ CONECT NCA 3 CAS CBE NBM CONECT CCB 4 CAF CAG CAH CBZ CONECT CCC 4 OAM CBF CBH CBR CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HOAM 1 OAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HNBJ 1 NBJ CONECT HNBK 1 NBK CONECT HNBM 1 NBM CONECT HBT 1 CBT CONECT HBV 1 CBV CONECT HBW 1 CBW CONECT HBZ 1 CBZ CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET 378 111 HETNAM 378 methyl N-[(2S)-3,3-dimethyl-1-[2-[(4R)-5-[[(2S)-3-methy HETNAM 2 378 l-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino] HETNAM 3 378 -4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-enylphenyl)met HETNAM 4 378 hyl]pentyl]-2-[[4-(2H-thiophen-5-yl)phenyl]methyl]hydra HETNAM 5 378 zinyl]-1-oxidanylidene-butan-2-yl]carbamate FORMUL 378 C42 H57 N5 O6 S1 RESIDUE 379 48 CONECT P11 4 C3 C11 O12 O13 CONECT C1 4 C3 C6 H1 H2 CONECT C3 4 P11 C1 N10 H12 CONECT C6 4 C1 C8 H6 H7 CONECT C8 3 C6 C01 C21 CONECT N10 3 C3 H11 H13 CONECT C11 4 P11 C13 H16 H17 CONECT O12 2 P11 H4 CONECT C13 4 C11 C15 C16 H18 CONECT O13 1 P11 CONECT C15 3 C13 O23 O24 CONECT C16 4 C13 C17 H19 H20 CONECT C01 3 C8 N18 H8 CONECT C17 3 C16 C36 C40 CONECT N18 2 C01 C19 CONECT C19 3 N18 C20 H10 CONECT C20 3 C19 C21 H14 CONECT C21 3 C8 C20 H15 CONECT O23 1 C15 CONECT O24 2 C15 H9 CONECT C36 3 C17 C37 H21 CONECT C37 3 C36 C38 H22 CONECT C38 3 C37 C39 H25 CONECT C39 3 C38 C40 H23 CONECT C40 3 C17 C39 H24 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H12 1 C3 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H11 1 N10 CONECT H13 1 N10 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H4 1 O12 CONECT H18 1 C13 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H8 1 C01 CONECT H10 1 C19 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H9 1 O24 CONECT H21 1 C36 CONECT H22 1 C37 CONECT H25 1 C38 CONECT H23 1 C39 CONECT H24 1 C40 END HET 379 48 HETNAM 379 3-{[(R)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phospho HETNAM 2 379 ryl}-(S)-2-benzylpropanoic acid FORMUL 379 C18 H23 N2 O4 P1 RESIDUE 37A 49 CONECT O6 1 C9 CONECT C9 3 O6 C6 N3 CONECT C6 4 C9 O2 C5 H6 CONECT O2 2 C6 C1 CONECT C5 4 C6 C7 O3 H5 CONECT C7 4 C5 N1 H71 H72 CONECT N1 3 C7 C21 C3 CONECT C21 3 N1 O1 N2 CONECT O1 1 C21 CONECT N2 3 C21 O4 HN2 CONECT O4 2 N2 HO4 CONECT C3 4 N1 C1 H31 H32 CONECT O3 2 C5 C1 CONECT C1 4 O2 C3 O3 H1 CONECT N3 3 C9 C12 HN3 CONECT C12 4 N3 C13 H121 H122 CONECT C13 3 C12 C15 C14 CONECT C15 3 C13 C19 H15 CONECT C19 3 C15 C17 H19 CONECT C17 3 C19 C16 C18 CONECT C16 3 C17 C14 H16 CONECT C14 3 C13 C16 H14 CONECT C18 3 C17 C11 C20 CONECT C11 3 C18 C2 H11 CONECT C2 3 C11 C4 H2 CONECT C20 3 C18 C10 H20 CONECT C10 3 C20 C4 H10 CONECT C4 3 C2 C10 H4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H20 1 C20 CONECT H10 1 C10 CONECT H4 1 C4 END HET 37A 49 HETSYN 37A (1S,5S,7R)-3-AZA-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-3,7-DIC HETSYN 2 37A ARBOXYLIC ACID 7-[(BIPHENYL-4-YLMETHYL)-AMIDE]-3-HYDROX HETSYN 3 37A YAMIDE HETNAM 37A (1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8- HETNAM 2 37A DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE FORMUL 37A C20 H21 N3 O5 RESIDUE 37B 49 CONECT CAO 4 CAP CAE CAQ HAO1 CONECT CAP 3 CAO OAY OAX CONECT OAY 2 CAP HAY1 CONECT OAX 1 CAP CONECT CAE 4 CAO PAD HAE1 HAE2 CONECT PAD 4 CAE OAF OAG CAB CONECT OAF 2 PAD HAF1 CONECT OAG 1 PAD CONECT CAB 4 PAD NAC CAA HAB1 CONECT NAC 3 CAB HAC2 HAC1 CONECT CAA 4 CAB CAH HAA2 HAA1 CONECT CAH 4 CAA CAI HAH1 HAH2 CONECT CAI 3 CAH CAJ CAN CONECT CAJ 3 CAI CAK HAJ1 CONECT CAK 3 CAJ CAL HAK1 CONECT CAL 3 CAK CAM HAL1 CONECT CAM 3 CAL CAN HAM1 CONECT CAN 3 CAI CAM HAN1 CONECT CAQ 4 CAO CAR HAQ2 HAQ1 CONECT CAR 3 CAQ CAS CAW CONECT CAS 3 CAR CAT HAS1 CONECT CAT 3 CAS CAU HAT1 CONECT CAU 3 CAT CAV HAU1 CONECT CAV 3 CAU CAW HAV1 CONECT CAW 3 CAR CAV HAW1 CONECT HAO1 1 CAO CONECT HAY1 1 OAY CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 OAF CONECT HAB1 1 CAB CONECT HAC2 1 NAC CONECT HAC1 1 NAC CONECT HAA2 1 CAA CONECT HAA1 1 CAA CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAJ1 1 CAJ CONECT HAK1 1 CAK CONECT HAL1 1 CAL CONECT HAM1 1 CAM CONECT HAN1 1 CAN CONECT HAQ2 1 CAQ CONECT HAQ1 1 CAQ CONECT HAS1 1 CAS CONECT HAT1 1 CAT CONECT HAU1 1 CAU CONECT HAV1 1 CAV CONECT HAW1 1 CAW END HET 37B 49 HETNAM 37B (2S)-3-[(S)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosp HETNAM 2 37B horyl]-2-benzylpropanoic acid FORMUL 37B C19 H24 N1 O4 P1 RESIDUE 37D 25 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 O3 H2 CONECT C4 3 C5 C6 O3 CONECT C5 3 C1 C4 H5 CONECT C6 3 C4 C10 N7 CONECT C9 3 C10 C15 N8 CONECT C10 3 C6 C9 C11 CONECT C11 3 C10 O14 O12 CONECT C13 4 O12 H13 H13A H13B CONECT C15 4 C9 H15 H15A H15B CONECT O14 1 C11 CONECT O12 2 C11 C13 CONECT N8 2 C9 N7 CONECT N7 3 C6 N8 HN7 CONECT O3 2 C2 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN7 1 N7 END HET 37D 25 HETNAM 37D methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate FORMUL 37D C10 H10 N2 O3 RESIDUE 37E 33 CONECT C1 4 N2 C3 H02 H03 CONECT N2 3 C1 C5 H04 CONECT C3 4 C1 N10 P11 H01 CONECT C5 4 N2 C19 C23 H1 CONECT N10 3 C3 H05 H12 CONECT P11 4 C3 O11 O12 O13 CONECT O11 1 P11 CONECT O12 2 P11 H16 CONECT O13 2 P11 H17 CONECT C19 4 C5 C20 H2 H3 CONECT C20 4 C19 C21 H4 H5 CONECT C21 4 C20 C22 H6 H7 CONECT C22 4 C21 C23 H8 H9 CONECT C23 4 C5 C22 H10 H11 CONECT H02 1 C1 CONECT H03 1 C1 CONECT H04 1 N2 CONECT H01 1 C3 CONECT H1 1 C5 CONECT H05 1 N10 CONECT H12 1 N10 CONECT H16 1 O12 CONECT H17 1 O13 CONECT H2 1 C19 CONECT H3 1 C19 CONECT H4 1 C20 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C23 END HET 37E 33 HETNAM 37E [(1R)-1-amino-2-(cyclohexylamino)ethyl]phosphonic acid FORMUL 37E C8 H19 N2 O3 P1 RESIDUE 37F 61 CONECT FAD 1 CBK CONECT CBK 4 FAD FAE FAF CBE CONECT FAE 1 CBK CONECT FAF 1 CBK CONECT CBE 3 CBK CAP CBC CONECT CAP 3 CBE CBF H1 CONECT CBF 3 CAP OAC NAX CONECT OAC 1 CBF CONECT NAX 3 CBF CAN H26 CONECT CAN 3 NAX CBC H2 CONECT CBC 3 CBE CAN CAY CONECT CAY 3 CBC OAB NAW CONECT OAB 1 CAY CONECT NAW 3 CAY CBB H4 CONECT CBB 3 NAW CAO CBD CONECT CAO 3 CBB CAZ H5 CONECT CBD 3 CBB NBJ CAJ CONECT NBJ 3 CBD CAT CAU CONECT CAT 4 NBJ CAR H6 H7 CONECT CAR 4 CAT NBI H8 H9 CONECT NBI 3 CAR CAA CAS CONECT CAA 4 NBI H11 H12 H13 CONECT CAS 4 NBI CAU H14 H15 CONECT CAU 4 NBJ CAS H16 H17 CONECT CAJ 3 CBD CAI H18 CONECT CAI 3 CAJ CAZ H19 CONECT CAZ 3 CAO CAI CBA CONECT CBA 3 CAZ CAQ CAM CONECT CAQ 3 CBA CBG H20 CONECT CBG 3 CAQ CAK CBH CONECT CAK 3 CBG CAG H21 CONECT CAG 3 CAK CAH H22 CONECT CAH 3 CAG CAL H23 CONECT CAL 3 CAH CBH H24 CONECT CBH 3 CBG CAL NAV CONECT NAV 2 CBH CAM CONECT CAM 3 CBA NAV H25 CONECT H1 1 CAP CONECT H2 1 CAN CONECT H4 1 NAW CONECT H5 1 CAO CONECT H6 1 CAT CONECT H7 1 CAT CONECT H8 1 CAR CONECT H9 1 CAR CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAS CONECT H15 1 CAS CONECT H16 1 CAU CONECT H17 1 CAU CONECT H18 1 CAJ CONECT H19 1 CAI CONECT H20 1 CAQ CONECT H21 1 CAK CONECT H22 1 CAG CONECT H23 1 CAH CONECT H24 1 CAL CONECT H25 1 CAM CONECT H26 1 NAX END HET 37F 61 HETNAM 37F N-[2-(4-methylpiperazin-1-yl)-5-(quinolin-3-yl)phenyl]- HETNAM 2 37F 6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxa HETNAM 3 37F mide FORMUL 37F C27 H24 F3 N5 O2 RESIDUE 37G 58 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C17 3 C14 C18 C25 CONECT C20 3 C21 C24 C19 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 N23 H22 CONECT C24 3 C20 N23 C25 CONECT C26 3 C21 O27 O28 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 C03 C04 H02 CONECT C03 4 C02 H03 H03A H03B CONECT C04 3 C02 O05 C08 CONECT O05 2 C04 N06 CONECT N06 2 O05 C07 CONECT C07 3 N06 C08 C29 CONECT C08 3 C04 C07 C09 CONECT C09 4 C08 O10 H09 H09A CONECT O10 2 C09 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 C17 CONECT C16 3 C15 C11 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT N23 3 C22 C24 HN23 CONECT C25 3 C17 C24 H25 CONECT O27 1 C26 CONECT O28 2 C26 H221 CONECT C29 3 C07 C30 C35 CONECT C30 3 C29 CL31 C32 CONECT CL31 1 C30 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C29 C34 CL36 CONECT CL36 1 C35 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H03B 1 C03 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H221 1 O28 END HET 37G 58 HETNAM 37G 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazo HETNAM 2 37G l-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid FORMUL 37G C28 H22 Cl2 N2 O4 RESIDUE 37H 58 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H1 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT O 2 C H2 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB H3 CONECT N 3 CA H4 H5 CONECT CB 4 CA CAL H7 H8 CONECT CAL 4 CB CAZ H9 H10 CONECT CAZ 4 CAL CAM CAN H11 CONECT CAM 4 CAZ NAR H12 H13 CONECT NAR 3 CAM CAT H14 CONECT CAT 3 NAR NAB NAA CONECT NAB 2 CAT H15 CONECT NAA 3 CAT H16 H17 CONECT CAN 4 CAZ CBC H18 H19 CONECT CBC 4 CAN OAS CBA H20 CONECT OAS 2 CBC CBD CONECT CBA 4 CBC OAG CBB H21 CONECT OAG 2 CBA H22 CONECT CBB 4 CBA OAH CBD H23 CONECT OAH 2 CBB H24 CONECT CBD 4 OAS CBB N9 H25 CONECT N9 3 C4 C8 CBD CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H26 CONECT N6 3 C6 H27 H28 CONECT H1 1 C8 CONECT H2 1 O CONECT H3 1 CA CONECT H4 1 N CONECT H5 1 N CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CAL CONECT H10 1 CAL CONECT H11 1 CAZ CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 NAR CONECT H15 1 NAB CONECT H16 1 NAA CONECT H17 1 NAA CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 CBC CONECT H21 1 CBA CONECT H22 1 OAG CONECT H23 1 CBB CONECT H24 1 OAH CONECT H25 1 CBD CONECT H26 1 C2 CONECT H27 1 N6 CONECT H28 1 N6 END HET 37H 58 HETNAM 37H (5S)-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di HETNAM 2 37H hydroxytetrahydrofuran-2-yl]methyl}-N~6~-carbamimidoyl- HETNAM 3 37H L-lysine FORMUL 37H C17 H27 N9 O5 RESIDUE 37J 46 CONECT N1 2 C2 C3 CONECT C2 3 N1 C4 C1 CONECT O2 1 C5 CONECT N3 3 C16 C19 H1 CONECT C4 3 C2 N5 O1 CONECT N4 2 C19 C17 CONECT C5 3 O2 C6 N2 CONECT C6 3 C5 C11 C7 CONECT F6 1 C20 CONECT C20 4 F6 F4 F5 C14 CONECT F4 1 C20 CONECT F5 1 C20 CONECT C14 3 C20 C15 C13 CONECT C15 3 C14 C16 H3 CONECT C16 3 N3 C15 C17 CONECT C19 3 N3 N4 N5 CONECT C17 3 N4 C16 C18 CONECT C18 3 C17 C13 H4 CONECT C13 3 C14 C18 H5 CONECT N5 3 C4 C19 H6 CONECT O1 1 C4 CONECT C3 3 N1 S N2 CONECT S 2 C3 C1 CONECT C1 3 C2 S H7 CONECT N2 3 C5 C3 H8 CONECT C11 3 C6 C10 H9 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H11 CONECT C8 3 C9 C7 H12 CONECT C7 3 C6 C8 O3 CONECT O3 2 C7 C12 CONECT C12 4 O3 F1 F2 F3 CONECT F1 1 C12 CONECT F2 1 C12 CONECT F3 1 C12 CONECT H1 1 N3 CONECT H3 1 C15 CONECT H4 1 C18 CONECT H5 1 C13 CONECT H6 1 N5 CONECT H7 1 C1 CONECT H8 1 N2 CONECT H9 1 C11 CONECT H10 1 C10 CONECT H11 1 C9 CONECT H12 1 C8 END HET 37J 46 HETNAM 37J 2-{[2-(trifluoromethoxy)benzoyl]amino}-N-[6-(trifluorom HETNAM 2 37J ethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide FORMUL 37J C20 H11 F6 N5 O3 S1 RESIDUE 37K 118 CONECT CBE 4 CAW NCE H1 H2 CONECT CAW 4 CBE OBM H3 H4 CONECT OBM 2 CAW CAX CONECT CAX 4 OBM CBF H5 H6 CONECT CBF 4 CAX NCE H7 H8 CONECT NCE 3 CBE CBF CBG CONECT CBG 4 NCE CAY H10 H11 CONECT CAY 4 CBG OBN H12 H13 CONECT OBN 2 CAY CBS CONECT CBS 3 OBN CAO CAK CONECT CAO 3 CBS CBT H14 CONECT CAK 3 CBS CAJ H15 CONECT CAJ 3 CAK CAL H16 CONECT CAL 3 CAJ CBT H17 CONECT CBT 3 CAO CAL CCB CONECT CCB 4 CBT CBC OBO H18 CONECT CBC 4 CCB CAZ H19 H20 CONECT CAZ 4 CBC CBR H21 H22 CONECT CBR 3 CAZ CAP CAM CONECT CAP 3 CBR CBW H23 CONECT CAM 3 CBR CAN H24 CONECT CAN 3 CAM CBV H25 CONECT CBV 3 CAN OBH CBW CONECT OBH 2 CBV CAA CONECT CAA 4 OBH H26 H27 H28 CONECT CBW 3 CAP CBV OBI CONECT OBI 2 CBW CAB CONECT CAB 4 OBI H29 H30 H31 CONECT OBO 2 CCB C CONECT C 3 OBO O CA CONECT O 1 C CONECT CA 4 C CB N H32 CONECT CB 4 CA CAU H33 H34 CONECT CAU 4 CB CAV H35 H36 CONECT CAV 4 CAU CBD H37 H38 CONECT CBD 4 CAV N H39 H40 CONECT N 3 CA CBD CBQ CONECT CBQ 3 N OAG CCD CONECT OAG 1 CBQ CONECT CCD 4 CBQ CCA CBU H41 CONECT CCA 4 CCD CBA CAI H42 CONECT CBA 4 CCA CAT H43 H44 CONECT CAT 4 CBA CAS H45 H46 CONECT CAS 4 CAT CAH H47 H48 CONECT CAH 3 CAS CAI H49 CONECT CAI 3 CCA CAH H51 CONECT CBU 3 CCD CAR CAQ CONECT CAR 3 CBU CBY H53 CONECT CAQ 3 CBU CBX H54 CONECT CBX 3 CAQ OBJ CBZ CONECT OBJ 2 CBX CAC CONECT CAC 4 OBJ H55 H56 H57 CONECT CBZ 3 CBX OBL CBY CONECT OBL 2 CBZ CAE CONECT CAE 4 OBL H58 H59 H60 CONECT CBY 3 CAR CBZ OBK CONECT OBK 2 CBY CAD CONECT CAD 4 OBK H61 H62 H63 CONECT H1 1 CBE CONECT H2 1 CBE CONECT H3 1 CAW CONECT H4 1 CAW CONECT H5 1 CAX CONECT H6 1 CAX CONECT H7 1 CBF CONECT H8 1 CBF CONECT H10 1 CBG CONECT H11 1 CBG CONECT H12 1 CAY CONECT H13 1 CAY CONECT H14 1 CAO CONECT H15 1 CAK CONECT H16 1 CAJ CONECT H17 1 CAL CONECT H18 1 CCB CONECT H19 1 CBC CONECT H20 1 CBC CONECT H21 1 CAZ CONECT H22 1 CAZ CONECT H23 1 CAP CONECT H24 1 CAM CONECT H25 1 CAN CONECT H26 1 CAA CONECT H27 1 CAA CONECT H28 1 CAA CONECT H29 1 CAB CONECT H30 1 CAB CONECT H31 1 CAB CONECT H32 1 CA CONECT H33 1 CB CONECT H34 1 CB CONECT H35 1 CAU CONECT H36 1 CAU CONECT H37 1 CAV CONECT H38 1 CAV CONECT H39 1 CBD CONECT H40 1 CBD CONECT H41 1 CCD CONECT H42 1 CCA CONECT H43 1 CBA CONECT H44 1 CBA CONECT H45 1 CAT CONECT H46 1 CAT CONECT H47 1 CAS CONECT H48 1 CAS CONECT H49 1 CAH CONECT H51 1 CAI CONECT H53 1 CAR CONECT H54 1 CAQ CONECT H55 1 CAC CONECT H56 1 CAC CONECT H57 1 CAC CONECT H58 1 CAE CONECT H59 1 CAE CONECT H60 1 CAE CONECT H61 1 CAD CONECT H62 1 CAD CONECT H63 1 CAD END HET 37K 118 HETNAM 37K (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)et HETNAM 2 37K hoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1 HETNAM 3 37K -yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carb HETNAM 4 37K oxylate FORMUL 37K C46 H60 N2 O10 RESIDUE 37L 98 CONECT CAD 4 OBE H1 H2 H3 CONECT OBE 2 CAD CBS CONECT CBS 3 OBE CAS CBU CONECT CAS 3 CBS CBP H4 CONECT CBU 3 CBS OBG CBT CONECT OBG 2 CBU CAF CONECT CAF 4 OBG H5 H6 H7 CONECT CBT 3 CBU OBF CAT CONECT OBF 2 CBT CAE CONECT CAE 4 OBF H8 H9 H10 CONECT CAT 3 CBT CBP H11 CONECT CBP 3 CAS CAT CBW CONECT CBW 4 CBP CAW CBL H12 CONECT CAW 4 CBW CAK H13 H14 CONECT CAK 3 CAW CAA H15 CONECT CAA 3 CAK H16 H17 CONECT CBL 3 CBW OAI N CONECT OAI 1 CBL CONECT N 3 CBL CBB CA CONECT CBB 4 N CAV H18 H19 CONECT CAV 4 CBB CAU H20 H21 CONECT CAU 4 CAV CB H22 H23 CONECT CB 4 CAU CA H24 H25 CONECT CA 4 N CB C H26 CONECT C 3 CA O OBI CONECT O 1 C CONECT OBI 2 C CBV CONECT CBV 4 OBI CBA CBO H27 CONECT CBA 4 CBV CAY H28 H29 CONECT CAY 4 CBA CBM H30 H31 CONECT CBM 3 CAY CAQ CAO CONECT CAQ 3 CBM CBR H32 CONECT CAO 3 CBM CAP H33 CONECT CAP 3 CAO CBQ H34 CONECT CBQ 3 CAP OBC CBR CONECT OBC 2 CBQ CAB CONECT CAB 4 OBC H35 H36 H37 CONECT CBR 3 CAQ CBQ OBD CONECT OBD 2 CBR CAC CONECT CAC 4 OBD H38 H39 H40 CONECT CBO 3 CBV CAR CAN CONECT CAR 3 CBO CBN H41 CONECT CAN 3 CBO CAL H42 CONECT CAL 3 CAN CAM H43 CONECT CAM 3 CAL CBN H44 CONECT CBN 3 CAR CAM OBH CONECT OBH 2 CBN CAX CONECT CAX 4 OBH CBJ H45 H46 CONECT CBJ 3 CAX OAJ OAG CONECT OAJ 2 CBJ H47 CONECT OAG 1 CBJ CONECT H1 1 CAD CONECT H2 1 CAD CONECT H3 1 CAD CONECT H4 1 CAS CONECT H5 1 CAF CONECT H6 1 CAF CONECT H7 1 CAF CONECT H8 1 CAE CONECT H9 1 CAE CONECT H10 1 CAE CONECT H11 1 CAT CONECT H12 1 CBW CONECT H13 1 CAW CONECT H14 1 CAW CONECT H15 1 CAK CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CBB CONECT H19 1 CBB CONECT H20 1 CAV CONECT H21 1 CAV CONECT H22 1 CAU CONECT H23 1 CAU CONECT H24 1 CB CONECT H25 1 CB CONECT H26 1 CA CONECT H27 1 CBV CONECT H28 1 CBA CONECT H29 1 CBA CONECT H30 1 CAY CONECT H31 1 CAY CONECT H32 1 CAQ CONECT H33 1 CAO CONECT H34 1 CAP CONECT H35 1 CAB CONECT H36 1 CAB CONECT H37 1 CAB CONECT H38 1 CAC CONECT H39 1 CAC CONECT H40 1 CAC CONECT H41 1 CAR CONECT H42 1 CAN CONECT H43 1 CAL CONECT H44 1 CAM CONECT H45 1 CAX CONECT H46 1 CAX CONECT H47 1 OAJ END HET 37L 98 HETNAM 37L (3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3 HETNAM 2 37L ,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbo HETNAM 3 37L nyl)oxy]propyl}phenoxy)acetic acid FORMUL 37L C39 H47 N1 O11 RESIDUE 37M 144 CONECT CCR 3 CCU CCV C5 CONECT CCU 3 CCR CBA CCT CONECT CBA 3 CCU CAY H2 CONECT CAY 3 CBA CCS H3 CONECT CCS 3 CAY OAJ CBF CONECT OAJ 1 CCS CONECT CBF 3 CCS CCT H4 CONECT CCT 3 CCU CBF OBZ CONECT OBZ 2 CCT CCW CONECT CCW 3 OBZ CCV CCP CONECT CCV 3 CCR CCW CAZ CONECT CAZ 3 CCV CAX H5 CONECT CAX 3 CAZ CCF H7 CONECT CCF 3 CAX OAL CCP CONECT OAL 2 CCF H8 CONECT CCP 3 CCW CCF CBL CONECT CBL 4 CCP NBR H10 H11 CONECT NBR 3 CBL CCB H12 CONECT CCB 3 NBR OAG CBM CONECT OAG 1 CCB CONECT CBM 4 CCB OBX H13 H14 CONECT OBX 2 CBM CCG CONECT CCG 3 OBX CBC CAR CONECT CBC 3 CCG CCH H15 CONECT CAR 3 CCG CAQ H16 CONECT CAQ 3 CAR CAT H17 CONECT CAT 3 CAQ CCH H18 CONECT CCH 3 CBC CAT CCY CONECT CCY 4 CCH CBP OBY H19 CONECT CBP 4 CCY CBK H20 H21 CONECT CBK 4 CBP CCE H22 H23 CONECT CCE 3 CBK CBB CAS CONECT CBB 3 CCE CCK H24 CONECT CAS 3 CCE CAW H25 CONECT CAW 3 CAS CCJ H26 CONECT CCJ 3 CAW OBS CCK CONECT OBS 2 CCJ CAA CONECT CAA 4 OBS H27 H28 H29 CONECT CCK 3 CBB CCJ OBT CONECT OBT 2 CCK CAB CONECT CAB 4 OBT H30 H31 H32 CONECT OBY 2 CCY C CONECT C 3 OBY O CA CONECT O 1 C CONECT CA 4 C CB N H33 CONECT CB 4 CA CBI H34 H35 CONECT CBI 4 CB CBJ H36 H37 CONECT CBJ 4 CBI CBQ H38 H39 CONECT CBQ 4 CBJ N H40 H41 CONECT N 3 CA CBQ CCD CONECT CCD 3 N OAI CDA CONECT OAI 1 CCD CONECT CDA 4 CCD CCX CCI H42 CONECT CCX 4 CDA CBN CAN H43 CONECT CBN 4 CCX CBH H44 H45 CONECT CBH 4 CBN CBG H46 H47 CONECT CBG 4 CBH CAM H48 H49 CONECT CAM 3 CBG CAN H50 CONECT CAN 3 CCX CAM H51 CONECT CCI 3 CDA CBE CBD CONECT CBE 3 CCI CCM H52 CONECT CBD 3 CCI CCL H53 CONECT CCL 3 CBD OBU CCQ CONECT OBU 2 CCL CAC CONECT CAC 4 OBU H54 H55 H56 CONECT CCQ 3 CCL OBW CCM CONECT OBW 2 CCQ CAE CONECT CAE 4 OBW H57 H58 H59 CONECT CCM 3 CBE CCQ OBV CONECT OBV 2 CCM CAD CONECT CAD 4 OBV H60 H61 H62 CONECT H2 1 CBA CONECT H3 1 CAY CONECT H4 1 CBF CONECT H5 1 CAZ CONECT H7 1 CAX CONECT H8 1 OAL CONECT H10 1 CBL CONECT H11 1 CBL CONECT H12 1 NBR CONECT H13 1 CBM CONECT H14 1 CBM CONECT H15 1 CBC CONECT H16 1 CAR CONECT H17 1 CAQ CONECT H18 1 CAT CONECT H19 1 CCY CONECT H20 1 CBP CONECT H21 1 CBP CONECT H22 1 CBK CONECT H23 1 CBK CONECT H24 1 CBB CONECT H25 1 CAS CONECT H26 1 CAW CONECT H27 1 CAA CONECT H28 1 CAA CONECT H29 1 CAA CONECT H30 1 CAB CONECT H31 1 CAB CONECT H32 1 CAB CONECT H33 1 CA CONECT H34 1 CB CONECT H35 1 CB CONECT H36 1 CBI CONECT H37 1 CBI CONECT H38 1 CBJ CONECT H39 1 CBJ CONECT H40 1 CBQ CONECT H41 1 CBQ CONECT H42 1 CDA CONECT H43 1 CCX CONECT H44 1 CBN CONECT H45 1 CBN CONECT H46 1 CBH CONECT H47 1 CBH CONECT H48 1 CBG CONECT H49 1 CBG CONECT H50 1 CAM CONECT H51 1 CAN CONECT H52 1 CBE CONECT H53 1 CBD CONECT H54 1 CAC CONECT H55 1 CAC CONECT H56 1 CAC CONECT H57 1 CAE CONECT H58 1 CAE CONECT H59 1 CAE CONECT H60 1 CAD CONECT H61 1 CAD CONECT H62 1 CAD CONECT C1 3 C2 C6 H64 CONECT C2 3 C1 C3 H65 CONECT C3 3 C2 C4 H66 CONECT C4 3 C3 C5 C7 CONECT C5 3 CCR C4 C6 CONECT C6 3 C1 C5 H67 CONECT C7 3 C4 O2 O1 CONECT O2 1 C7 CONECT O1 2 C7 H68 CONECT H64 1 C1 CONECT H65 1 C2 CONECT H66 1 C3 CONECT H67 1 C6 CONECT H68 1 O1 END HET 37M 144 HETNAM 37M 2-(5-{[({3-[(1R)-1-[({(2S)-1-[(2S)-2-[(1S)-cyclohex-2-e HETNAM 2 37M n-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl HETNAM 3 37M }carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}ac HETNAM 4 37M etyl)amino]methyl}-6-hydroxy-3-oxo-3H-xanthen-9-yl)benz HETNAM 5 37M oic acid FORMUL 37M C63 H64 N2 O15 RESIDUE 37N 42 CONECT CAP 4 CAK H1 H2 H3 CONECT CAK 3 CAP CAJ OAL CONECT CAJ 3 CAK CAB CAN CONECT CAB 3 CAJ CAC CAA CONECT CAC 3 CAB CAD H4 CONECT CAD 3 CAC NAQ CAE CONECT NAQ 3 CAD SAR H5 CONECT SAR 4 NAQ CAS OAY OAZ CONECT CAS 3 SAR CAT CAX CONECT CAT 3 CAS CAU H6 CONECT CAU 3 CAT CAV H7 CONECT CAV 3 CAU CAW H8 CONECT CAW 3 CAV CAX H9 CONECT CAX 3 CAS CAW H10 CONECT OAY 1 SAR CONECT OAZ 1 SAR CONECT CAE 3 CAD CAF H11 CONECT CAF 3 CAE CAG CAA CONECT CAG 3 CAF OAH OAI CONECT OAH 2 CAG H12 CONECT OAI 1 CAG CONECT CAA 3 CAB CAF H13 CONECT CAN 3 CAJ CAO NAM CONECT CAO 4 CAN H14 H15 H16 CONECT NAM 2 CAN OAL CONECT OAL 2 CAK NAM CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAP CONECT H4 1 CAC CONECT H5 1 NAQ CONECT H6 1 CAT CONECT H7 1 CAU CONECT H8 1 CAV CONECT H9 1 CAW CONECT H10 1 CAX CONECT H11 1 CAE CONECT H12 1 OAH CONECT H13 1 CAA CONECT H14 1 CAO CONECT H15 1 CAO CONECT H16 1 CAO END HET 37N 42 HETNAM 37N 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)ami HETNAM 2 37N no]benzoic acid FORMUL 37N C18 H16 N2 O5 S1 RESIDUE 37O 87 CONECT C01 3 N02 C06 H1 CONECT N02 2 C01 C03 CONECT C03 3 N02 N04 N11 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 N07 CONECT C06 3 C01 C05 C10 CONECT N07 3 C05 C08 C36 CONECT C08 3 N07 N09 O35 CONECT N09 3 C08 C10 C25 CONECT C10 4 C06 N09 H2 H3 CONECT N11 3 C03 C12 H4 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C15 H6 CONECT C15 3 C14 C16 N18 CONECT C16 3 C15 C17 H7 CONECT C17 3 C12 C16 H8 CONECT N18 3 C15 C19 C23 CONECT C19 4 N18 C20 H9 H37 CONECT C20 4 C19 N21 H10 H38 CONECT N21 3 C20 C22 C24 CONECT C22 4 N21 C23 H11 H39 CONECT C23 4 N18 C22 H12 H40 CONECT C24 4 N21 H13 H14 H15 CONECT C25 3 N09 C26 C30 CONECT C26 3 C25 C27 H16 CONECT C27 3 C26 C28 O32 CONECT C28 3 C27 C29 H17 CONECT C29 3 C28 C30 O31 CONECT C30 3 C25 C29 H18 CONECT O31 2 C29 C33 CONECT O32 2 C27 C34 CONECT C33 4 O31 H19 H20 H21 CONECT C34 4 O32 H22 H23 H24 CONECT O35 1 C08 CONECT C36 4 N07 C37 H25 H26 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H27 CONECT C39 3 C38 C40 H28 CONECT C40 3 C39 C41 N43 CONECT C41 3 C40 C42 H29 CONECT C42 3 C37 C41 H30 CONECT N43 3 C40 C44 H31 CONECT C44 3 N43 C45 O47 CONECT C45 4 C44 C46 H32 H33 CONECT C46 4 C45 H34 H35 H36 CONECT O47 1 C44 CONECT H1 1 C01 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 N11 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C26 CONECT H17 1 C28 CONECT H18 1 C30 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 C33 CONECT H22 1 C34 CONECT H23 1 C34 CONECT H24 1 C34 CONECT H25 1 C36 CONECT H26 1 C36 CONECT H27 1 C38 CONECT H28 1 C39 CONECT H29 1 C41 CONECT H30 1 C42 CONECT H31 1 N43 CONECT H32 1 C45 CONECT H33 1 C45 CONECT H34 1 C46 CONECT H35 1 C46 CONECT H36 1 C46 CONECT H37 1 C19 CONECT H38 1 C20 CONECT H39 1 C22 CONECT H40 1 C23 END HET 37O 87 HETNAM 37O N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin HETNAM 2 37O -1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyr HETNAM 3 37O imidin-1(2H)-yl]methyl}phenyl)propanamide FORMUL 37O C35 H40 N8 O4 RESIDUE 37P 72 CONECT O2S 1 S CONECT S 4 O2S O1S O5' N45 CONECT O1S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H1 H2 CONECT C4' 4 C5' C3' O4' H3 CONECT C3' 4 C4' O3' C2' H4 CONECT O3' 2 C3' H5 CONECT C2' 4 C3' O2' C1' H6 CONECT O2' 2 C2' H7 CONECT C1' 4 C2' N9A O4' H8 CONECT N9A 3 C1' C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H9 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H10 H11 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H12 CONECT O4' 2 C4' C1' CONECT N45 3 S C44 H13 CONECT C44 3 N45 O46 C43 CONECT O46 1 C44 CONECT C43 4 C44 C42 H14 H15 CONECT C42 4 C43 C16 H16 H17 CONECT C16 4 C42 C15 H18 H19 CONECT C15 4 C16 C13 H20 H21 CONECT C13 3 C15 C12 C14 CONECT C12 3 C13 O16 C17 CONECT O16 1 C12 CONECT C17 3 C12 C8 H22 CONECT C8 3 C17 C9 O7 CONECT C9 3 C8 C14 N10 CONECT C14 3 C13 C9 H24 CONECT O7 2 C8 C6 CONECT C6 3 O7 C11 C1 CONECT C11 3 C6 N10 C4 CONECT N10 2 C9 C11 CONECT C1 3 C6 C2 H26 CONECT C2 3 C1 O15 C3 CONECT O15 2 C2 H27 CONECT C3 3 C2 C4 H28 CONECT C4 3 C11 C3 H29 CONECT H1 1 C5' CONECT H2 1 C5' CONECT H3 1 C4' CONECT H4 1 C3' CONECT H5 1 O3' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C1' CONECT H9 1 C2A CONECT H10 1 N6A CONECT H11 1 N6A CONECT H12 1 C8A CONECT H13 1 N45 CONECT H14 1 C43 CONECT H15 1 C43 CONECT H16 1 C42 CONECT H17 1 C42 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C17 CONECT H24 1 C14 CONECT H26 1 C1 CONECT H27 1 O15 CONECT H28 1 C3 CONECT H29 1 C4 END HET 37P 72 HETNAM 37P 5'-O-{[5-(7-hydroxy-3-oxo-3H-phenoxazin-2-yl)pentanoyl] HETNAM 2 37P sulfamoyl}adenosine FORMUL 37P C27 H27 N7 O10 S1 RESIDUE 37Q 43 CONECT C4 3 C6 C2 H1 CONECT C5 3 C3 C14 H2 CONECT C6 3 C4 C14 H3 CONECT C7 3 C8 C15 H4 CONECT C8 3 C7 C16 H5 CONECT C10 3 C18 N21 H6 CONECT C13 3 C20 C1 H7 CONECT C15 3 C7 C9 N25 CONECT C17 3 C9 C16 N26 CONECT C20 3 C13 N25 O27 CONECT C1 3 C13 H9 H10 CONECT C2 3 C4 C3 H12 CONECT C3 3 C5 C2 H13 CONECT C9 3 C15 C17 H14 CONECT C11 3 C19 N21 H15 CONECT C12 3 N22 N26 H16 CONECT C14 3 C5 C6 N24 CONECT C16 3 C8 C17 N22 CONECT C18 3 C10 N23 N24 CONECT C19 3 C11 N23 N26 CONECT N21 2 C10 C11 CONECT N22 2 C12 C16 CONECT N23 2 C18 C19 CONECT N24 3 C14 C18 H17 CONECT N25 3 C15 C20 H18 CONECT N26 3 C17 C12 C19 CONECT O27 1 C20 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H12 1 C2 CONECT H13 1 C3 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 N24 CONECT H18 1 N25 END HET 37Q 43 HETNAM 37Q N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl HETNAM 2 37Q }prop-2-enamide FORMUL 37Q C20 H16 N6 O1 RESIDUE 37R 41 CONECT O15 2 C2 H2 CONECT C2 3 O15 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 O7 C11 CONECT O7 2 C6 C8 CONECT C8 3 O7 C17 C9 CONECT C17 3 C8 C12 H17 CONECT C12 3 C17 O16 C13 CONECT O16 2 C12 HO16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C11 H4 CONECT C11 3 C6 C4 N10 CONECT N10 3 C11 C9 H5 CONECT C9 3 C8 N10 C14 CONECT C14 3 C9 C13 H14 CONECT C13 3 C12 C14 C15 CONECT C15 4 C13 C16 H152 H151 CONECT C16 4 C15 C42 H161 H162 CONECT C42 4 C16 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 3 C43 O46 N45 CONECT O46 1 C44 CONECT N45 3 C44 H451 H452 CONECT H2 1 O15 CONECT H1 1 C1 CONECT H17 1 C17 CONECT HO16 1 O16 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 N10 CONECT H14 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H451 1 N45 CONECT H452 1 N45 END HET 37R 41 HETNAM 37R 5-(3,7-dihydroxy-10H-phenoxazin-2-yl)pentanamide FORMUL 37R C17 H18 N2 O4 RESIDUE 37T 21 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 C13 C8 CONECT C13 4 N7 H131 H132 H133 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 3 C4 C12 C2 CONECT C12 4 N3 H121 H122 H123 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HN1 1 N1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET 37T 21 HETSYN 37T 3,7-DIMETHYLXANTHINE, 3,7-DIMETHYLPURINE-2,6-DIONE HETNAM 37T THEOBROMINE FORMUL 37T C7 H8 N4 O2 RESIDUE 37U 51 CONECT N25 3 C7 HN25 HN2A CONECT C7 4 N25 C6 C8 H7 CONECT C6 3 C7 O27 N15 CONECT O27 1 C6 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C14 3 C9 C13 H14 CONECT C11 3 C10 C12 H11 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT N15 3 C6 C5 C15 CONECT C5 4 N15 C4 C17 H5 CONECT C4 3 C5 O26 N9 CONECT O26 1 C4 CONECT C17 4 C5 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 N15 C16 H15 H15A CONECT C1 3 C2 C21 H1 CONECT C2 3 C1 C3 C18 CONECT C3 4 C2 N9 H3 H3A CONECT N9 3 C4 C3 HN9 CONECT C18 3 C2 C19 H18 CONECT C19 3 C18 F7 C20 CONECT F7 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C1 C20 H21 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H5 1 C5 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN9 1 N9 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET 37U 51 HETSYN 37U (2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-((3-fluoroph HETSYN 2 37U enyl)methyl)pyrrolidine-2-carboxamide HETNAM 37U D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide FORMUL 37U C21 H24 F1 N3 O2 RESIDUE 37X 91 CONECT OAL 2 CBP H1 CONECT OAN 2 CCH H2 CONECT C1 4 O1 C2 O5 H3 CONECT O1 2 C1 CBS CONECT C2 4 C1 O2 C3 H4 CONECT O2 2 C2 H5 CONECT C3 4 C2 O3 C4 H6 CONECT O3 2 C3 H7 CONECT C4 4 C3 O4 C5 H8 CONECT O4 2 C4 H9 CONECT C5 4 C4 O5 C6 H10 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H11 H12 CONECT O6 2 C6 H13 CONECT OAP 2 CCL H14 CONECT CBC 4 CBE H15 H16 H17 CONECT CBD 4 CBF H18 H19 H20 CONECT CBE 4 CBC CBG H21 H22 CONECT CBF 4 CBD CBH H23 H24 CONECT CBG 4 CBE CBI H25 H26 CONECT CBH 4 CBF CBJ H27 H28 CONECT CBI 4 CBG CBK H29 H30 CONECT CBJ 4 CBH CBL H31 H32 CONECT CBK 4 CBI CBQ H33 H34 CONECT CBL 4 CBJ CBR H35 H36 CONECT CBP 4 OAL CCF H37 H38 CONECT CBQ 4 CBK CCM H39 H40 CONECT CBR 4 CBL CCM H41 H42 CONECT CBS 4 O1 CCM H43 H44 CONECT CBT 4 OBV CCM H45 H46 CONECT OBV 2 CBT CCJ CONECT OBX 2 CCF CCJ CONECT OCB 2 CCQ H47 CONECT CCF 4 CBP OBX CCQ H48 CONECT CCH 4 OAN CCL CCQ H49 CONECT CCJ 4 OBV OBX CCL H50 CONECT CCL 4 OAP CCH CCJ H51 CONECT CCM 4 CBQ CBR CBS CBT CONECT CCQ 4 OCB CCF CCH H52 CONECT H1 1 OAL CONECT H2 1 OAN CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 O2 CONECT H6 1 C3 CONECT H7 1 O3 CONECT H8 1 C4 CONECT H9 1 O4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 O6 CONECT H14 1 OAP CONECT H15 1 CBC CONECT H16 1 CBC CONECT H17 1 CBC CONECT H18 1 CBD CONECT H19 1 CBD CONECT H20 1 CBD CONECT H21 1 CBE CONECT H22 1 CBE CONECT H23 1 CBF CONECT H24 1 CBF CONECT H25 1 CBG CONECT H26 1 CBG CONECT H27 1 CBH CONECT H28 1 CBH CONECT H29 1 CBI CONECT H30 1 CBI CONECT H31 1 CBJ CONECT H32 1 CBJ CONECT H33 1 CBK CONECT H34 1 CBK CONECT H35 1 CBL CONECT H36 1 CBL CONECT H37 1 CBP CONECT H38 1 CBP CONECT H39 1 CBQ CONECT H40 1 CBQ CONECT H41 1 CBR CONECT H42 1 CBR CONECT H43 1 CBS CONECT H44 1 CBS CONECT H45 1 CBT CONECT H46 1 CBT CONECT H47 1 OCB CONECT H48 1 CCF CONECT H49 1 CCH CONECT H50 1 CCJ CONECT H51 1 CCL CONECT H52 1 CCQ END HET 37X 91 HETNAM 37X Octyl Glucose Neopentyl Glycol FORMUL 37X C27 H52 O12 RESIDUE 37Y 90 CONECT C2 3 O3 C4 N1 CONECT O3 1 C2 CONECT C4 4 C2 N5 H1 H2 CONECT N5 3 C4 C6 C10 CONECT O8 2 C7 C9 CONECT C6 4 N5 C7 H4 H5 CONECT C10 4 N5 C9 H6 H7 CONECT C7 4 O8 C6 H8 H9 CONECT C9 4 O8 C10 H10 H11 CONECT N1 3 C2 C11 H12 CONECT C11 4 N1 C12 C13 H13 CONECT C12 4 C11 H14 H15 H16 CONECT C13 3 C11 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H17 CONECT C16 4 N15 C17 C26 H18 CONECT C17 4 C16 C18 H19 H20 CONECT C18 3 C17 C19 C25 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C20 O22 C24 CONECT O22 2 C21 C23 CONECT C23 4 O22 H23 H24 H25 CONECT C24 3 C21 C25 H26 CONECT C25 3 C18 C24 H27 CONECT C26 3 C16 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C31 H29 CONECT C30 4 C29 C41 H30 H31 CONECT C41 4 C30 C42 C46 H32 CONECT C42 4 C41 C43 H33 H34 CONECT C43 4 C42 C44 H35 H36 CONECT C44 4 C43 C45 H37 H38 CONECT C45 4 C44 C46 H39 H40 CONECT C46 4 C41 C45 H41 H42 CONECT C31 3 C29 O32 C37 CONECT O32 1 C31 CONECT C37 4 C31 C38 C39 H45 CONECT C38 4 C37 H46 H47 H48 CONECT C39 4 C37 O40 H49 H50 CONECT O40 2 C39 H51 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 N1 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 N15 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C19 CONECT H27 1 C25 CONECT H22 1 C20 CONECT H26 1 C24 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C30 CONECT H32 1 C41 CONECT H33 1 C42 CONECT H34 1 C42 CONECT H35 1 C43 CONECT H36 1 C43 CONECT H37 1 C44 CONECT H38 1 C44 CONECT H39 1 C45 CONECT H40 1 C45 CONECT H41 1 C46 CONECT H42 1 C46 CONECT H45 1 C37 CONECT H46 1 C38 CONECT H47 1 C38 CONECT H48 1 C38 CONECT H49 1 C39 CONECT H50 1 C39 CONECT H51 1 O40 END HET 37Y 90 HETNAM 37Y N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohex HETNAM 2 37Y yl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyro HETNAM 3 37Y sinamide FORMUL 37Y C31 H48 N4 O7 RESIDUE 380 57 CONECT C1 3 N1 N2 C2 CONECT N1 3 C1 H1N1 H1N2 CONECT N2 2 C1 HN2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N3 C6 CONECT N3 3 C5 C11 HA CONECT C11 4 N3 C22 C12 H11 CONECT C22 3 C11 N24 O23 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT O23 1 C22 CONECT C12 3 C11 C17 C16 CONECT C17 3 C12 C19 H17 CONECT C19 3 C17 O2 C20 CONECT O2 2 C19 C24 CONECT C24 4 O2 H241 H242 H243 CONECT C20 3 C19 O3 C18 CONECT O3 2 C20 C32 CONECT C32 4 O3 H321 H322 H323 CONECT C16 3 C12 C18 H16 CONECT C18 3 C20 C16 H18 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 N3 CONECT H11 1 C11 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H17 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H7 1 C7 END HET 380 57 HETNAM 380 (2R)-2-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO)-N-BENZYL-2 HETNAM 2 380 -(3,4-DIMETHOXYPHENYL)ACETAMIDE FORMUL 380 C24 H26 N4 O3 RESIDUE 381 36 CONECT O1 2 P H1 CONECT P 4 O1 C3 O2 C4 CONECT C3 4 P C2 H2 H3 CONECT C2 4 C3 C1 H4 H5 CONECT C1 4 C2 N H6 H7 CONECT N 3 C1 H8 H9 CONECT O2 1 P CONECT C4 4 P C5 H11 H12 CONECT C5 4 C4 C10 C6 H13 CONECT C10 4 C5 C9 H14 H15 CONECT C9 4 C10 C8 H16 H17 CONECT C8 4 C9 C7 H18 H19 CONECT C7 4 C8 C6 H20 H21 CONECT C6 4 C5 C7 H22 H23 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 N CONECT H9 1 N CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C8 CONECT H19 1 C8 CONECT H20 1 C7 CONECT H21 1 C7 CONECT H22 1 C6 CONECT H23 1 C6 END HET 381 36 HETSYN 381 CGP 46381 HETNAM 381 (S)-(3-aminopropyl)(cyclohexylmethyl)phosphinic acid FORMUL 381 C10 H22 N1 O2 P1 RESIDUE 382 55 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C15 H4 CONECT C5 4 C4 C6 H51 H52A CONECT C6 4 C1 C5 H61 H62 CONECT C15 4 C4 F17 F18 C19 CONECT F17 1 C15 CONECT F18 1 C15 CONECT C19 4 C15 N20 H191 H192 CONECT N20 3 C19 C23 H20 CONECT C23 3 N20 C24 N28 CONECT C24 3 C23 C25 N31 CONECT C25 3 C24 C26 O33 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 N28 H27 CONECT N28 2 C23 C27 CONECT N31 2 C24 C32 CONECT C32 3 N31 O33 C34 CONECT O33 2 C25 C32 CONECT C34 4 C32 C36 H341 H342 CONECT C36 3 C34 C39 C43 CONECT C39 3 C36 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C36 C42 N48 CONECT N48 3 C43 N49 C52 CONECT N49 2 N48 C50 CONECT C50 3 N49 N51 H50 CONECT N51 2 C50 C52 CONECT C52 3 N48 N51 H52 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 N20 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H50 1 C50 CONECT H52 1 C52 END HET 382 55 HETSYN 382 N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H- HETSYN 2 382 1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4- HETSYN 3 382 AMINE HETNAM 382 (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO HETNAM 2 382 -2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE FORMUL 382 C22 H23 F2 N7 O1 RESIDUE 383 52 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C12 H7 CONECT C12 3 C7 C11 O13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C14 CONECT C14 4 C9 C15 H141 H142 CONECT C15 4 C14 C17 N16 H15 CONECT C17 3 C15 N19 O18 CONECT N19 3 C17 C20 H19 CONECT C20 4 N19 C21 C6 H20 CONECT C21 3 C20 O23 O22 CONECT O23 2 C21 H23 CONECT O18 1 C17 CONECT N16 3 C15 H161 H162 CONECT O22 1 C21 CONECT C6 4 C20 N5 C1 H6 CONECT N5 3 C6 C4 O28 CONECT C4 4 N5 C3 O31 H4 CONECT C3 4 C4 C2 O32 H3 CONECT C2 4 C3 C1 O29 C30 CONECT C1 4 C6 C2 O64 H1 CONECT O28 2 N5 H28 CONECT O29 2 C2 H29 CONECT C30 4 C2 O31 H301 H302 CONECT O31 2 C4 C30 CONECT O32 2 C3 H32 CONECT O64 2 C1 H64 CONECT O13 2 C12 H13 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H23 1 O23 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H28 1 O28 CONECT H29 1 O29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 O32 CONECT H64 1 O64 CONECT H13 1 O13 END HET 383 52 HETSYN 383 SB-219383 HETNAM 383 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,8 HETNAM 2 383 -TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- ACET HETNAM 3 383 IC ACID FORMUL 383 C17 H23 N3 O9 RESIDUE 384 59 CONECT CBA 4 OAZ H1 H2 H3 CONECT OAZ 2 CBA CAY CONECT CAY 4 OAZ CAX H4 H5 CONECT CAX 4 CAY OAW H6 H7 CONECT OAW 2 CAX CAF CONECT CAF 4 OAW CAA CAE H8 CONECT CAA 4 CAF NAB H9 H10 CONECT NAB 3 CAA CBB C CONECT CBB 4 NAB CBC H11 H12 CONECT CBC 4 CBB OBD H13 H14 CONECT OBD 2 CBC CBE CONECT CBE 4 OBD H15 H16 H17 CONECT C 3 NAB O CA CONECT O 1 C CONECT CA 4 C CB N H18 CONECT CB 4 CA CAH H19 H20 CONECT CAH 4 CB CAI H21 H22 CONECT CAI 4 CAH CAE H23 H24 CONECT CAE 4 CAF CAI N H25 CONECT N 3 CA CAE SAK CONECT SAK 4 N OAL OAM CAN CONECT OAL 1 SAK CONECT OAM 1 SAK CONECT CAN 3 SAK CAS CAO CONECT CAS 3 CAN CAR H26 CONECT CAR 3 CAS CL1 CAQ CONECT CL1 1 CAR CONECT CAQ 3 CAR CAP H27 CONECT CAP 3 CAQ CL2 CAO CONECT CL2 1 CAP CONECT CAO 3 CAN CAP H28 CONECT H1 1 CBA CONECT H2 1 CBA CONECT H3 1 CBA CONECT H4 1 CAY CONECT H5 1 CAY CONECT H6 1 CAX CONECT H7 1 CAX CONECT H8 1 CAF CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 CBB CONECT H12 1 CBB CONECT H13 1 CBC CONECT H14 1 CBC CONECT H15 1 CBE CONECT H16 1 CBE CONECT H17 1 CBE CONECT H18 1 CA CONECT H19 1 CB CONECT H20 1 CB CONECT H21 1 CAH CONECT H22 1 CAH CONECT H23 1 CAI CONECT H24 1 CAI CONECT H25 1 CAE CONECT H26 1 CAS CONECT H27 1 CAQ CONECT H28 1 CAO END HET 384 59 HETNAM 384 (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-metho HETNAM 2 384 xyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]de HETNAM 3 384 can-2-one FORMUL 384 C20 H28 Cl2 N2 O6 S1 RESIDUE 385 89 CONECT C1 4 C2 C3 C4 H1 CONECT C2 4 C1 O5 O6 H2 CONECT C3 4 C1 C7 O8 H3 CONECT C4 4 C1 C9 H41 H42 CONECT O5 2 C2 C7 CONECT O6 2 C2 C9 CONECT C7 4 C3 O5 H71 H72 CONECT O8 2 C3 C10 CONECT C9 4 C4 O6 H91 H92 CONECT C10 3 O8 N11 O12 CONECT N11 3 C10 C13 HN11 CONECT O12 1 C10 CONECT C13 4 N11 C14 C15 H13 CONECT C14 4 C13 C16 H141 H142 CONECT C15 4 C13 C17 O18 H15 CONECT C16 3 C14 C19 C20 CONECT C17 4 C15 N21 H171 H172 CONECT O18 2 C15 HO18 CONECT C19 3 C16 C22 H19 CONECT C20 3 C16 C23 H20 CONECT N21 3 C17 S24 C25 CONECT C22 3 C19 C26 H22 CONECT C23 3 C20 C26 H23 CONECT S24 4 N21 C27 O28 O29 CONECT C25 4 N21 C30 H251 H252 CONECT C26 3 C22 C23 O31 CONECT C27 3 S24 C32 C33 CONECT O28 1 S24 CONECT O29 1 S24 CONECT C30 4 C25 C34 C35 H30 CONECT O31 2 C26 C36 CONECT C32 3 C27 C37 H32 CONECT C33 3 C27 C38 H33 CONECT C34 4 C30 H341 H342 H343 CONECT C35 4 C30 H351 H352 H353 CONECT C36 4 O31 C39 H361 H362 CONECT C37 3 C32 C40 O41 CONECT C38 3 C33 C40 H38 CONECT C39 3 C36 N42 C43 CONECT C40 3 C37 C38 O44 CONECT O41 2 C37 C45 CONECT N42 2 C39 C46 CONECT C43 3 C39 S47 H43 CONECT O44 2 C40 C45 CONECT C45 4 O41 O44 H451 H452 CONECT C46 3 N42 S47 C48 CONECT S47 2 C43 C46 CONECT C48 4 C46 H481 H482 H483 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET 385 89 HETNAM 385 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-3- HETNAM 2 385 [(1,3-BENZODIOXOL-5-YLSULFONYL)(ISOBUTYL)AMINO]-2-HYDRO HETNAM 3 385 XY-1-{4-[(2-METHYL-1,3-THIAZOL-4-YL)METHOXY]BENZYL}PROP HETNAM 4 385 YL]CARBAMATE FORMUL 385 C33 H41 N3 O10 S2 RESIDUE 386 46 CONECT N1 3 C9 C8 H1 CONECT C2 3 C4 C1 H2 CONECT O2 1 C8 CONECT N3 3 C13 C12 H3 CONECT C4 3 C2 C6 H4 CONECT N4 3 C14 C13 H5 CONECT C5 3 C6 C3 H6 CONECT C6 3 C4 C5 H7 CONECT F5 1 C19 CONECT C19 4 F5 F4 O4 O5 CONECT F4 1 C19 CONECT O4 2 C19 C15 CONECT C15 3 O4 C17 C16 CONECT C17 3 C15 C14 H8 CONECT O5 2 C19 C16 CONECT C16 3 C15 O5 C18 CONECT C18 3 C16 C20 H9 CONECT C20 3 C18 C14 N5 CONECT C14 3 N4 C17 C20 CONECT N5 2 C20 C13 CONECT C13 3 N3 N4 N5 CONECT C12 3 N3 O3 C10 CONECT O3 1 C12 CONECT C10 3 C12 C11 N2 CONECT C11 3 C10 S H11 CONECT S 2 C11 C9 CONECT N2 2 C10 C9 CONECT C9 3 N1 S N2 CONECT C8 3 N1 O2 C1 CONECT C1 3 C2 C8 C3 CONECT C3 3 C5 C1 O1 CONECT O1 2 C3 C7 CONECT C7 4 O1 F3 F2 F1 CONECT F3 1 C7 CONECT F2 1 C7 CONECT F1 1 C7 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 N3 CONECT H4 1 C4 CONECT H5 1 N4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H11 1 C11 END HET 386 46 HETNAM 386 N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl HETNAM 2 386 )-2-{[2-(trifluoromethoxy)benzoyl]amino}-1,3-thiazole-4 HETNAM 3 386 -carboxamide FORMUL 386 C20 H10 F5 N5 O5 S1 RESIDUE 387 43 CONECT CAI 3 CAU CAW H1 CONECT CAU 3 CAI CLC CAH CONECT CLC 1 CAU CONECT CAH 3 CAU CAV H2 CONECT CAV 3 CAH CLD CAJ CONECT CLD 1 CAV CONECT CAJ 3 CAV CAW H3 CONECT CAW 3 CAI CAJ CAO CONECT CAO 4 CAW NAP H4 H18 CONECT NAP 3 CAO CAM H19 CONECT CAM 4 NAP CAL H5 H6 CONECT CAL 4 CAM CAN H7 H8 CONECT CAN 4 CAL NAQ H9 H10 CONECT NAQ 3 CAN CAS H11 CONECT CAS 3 NAQ OAA NAR CONECT OAA 1 CAS CONECT NAR 3 CAS CAX H12 CONECT CAX 3 NAR CAK CAG CONECT CAK 3 CAX CAT H13 CONECT CAG 3 CAX CAE H14 CONECT CAE 3 CAG CAF H15 CONECT CAF 3 CAE CAT H16 CONECT CAT 3 CAK CAF OAB CONECT OAB 2 CAT H17 CONECT H1 1 CAI CONECT H2 1 CAH CONECT H3 1 CAJ CONECT H4 1 CAO CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 NAQ CONECT H12 1 NAR CONECT H13 1 CAK CONECT H14 1 CAG CONECT H15 1 CAE CONECT H16 1 CAF CONECT H17 1 OAB CONECT H18 1 CAO CONECT H19 1 NAP END HET 387 43 HETNAM 387 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphe HETNAM 2 387 nyl)urea FORMUL 387 C17 H19 Cl2 N3 O2 RESIDUE 388 36 CONECT C1 4 N10 C2 H11 H12 CONECT N10 3 C1 C11 HN10 CONECT C11 3 N10 O12 C8 CONECT O12 1 C11 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 F9 C6 CONECT F9 1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 BR8 C4 CONECT BR8 1 C5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C8 3 C11 C9 C15 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C12 3 C10 CL1 C14 CONECT CL1 1 C12 CONECT C14 3 C12 C15 H14 CONECT C15 3 C8 C14 O20 CONECT O20 2 C15 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O24 O23 CONECT O24 1 C22 CONECT O23 2 C22 HO23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN10 1 N10 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO23 1 O23 END HET 388 36 HETSYN 388 IDD388 HETNAM 388 (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPH HETNAM 2 388 ENOXY)ACETIC ACID FORMUL 388 C16 H12 Br1 Cl1 F1 N1 O4 RESIDUE 389 70 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 C4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C2 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 HN6 CONECT C7 4 N6 C8 C11 H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT C11 3 C7 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 C17 CONECT C14 4 N13 C15 C18 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 N13 C16 H17 H17A CONECT C18 3 C14 O19 N21 CONECT O19 1 C18 CONECT C20 4 N21 C22 H20 H20A CONECT N21 3 C18 C20 HN21 CONECT C22 4 C20 C23 C29 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 3 C22 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET 389 70 HETNAM 389 L-alanyl-L-valyl-N-(2,2-diphenylethyl)-L-prolinamide FORMUL 389 C27 H36 N4 O3 RESIDUE 38A 33 CONECT CAK 4 CAC H1 H2 O4 CONECT CAC 3 CAK CAB CAD CONECT CAB 3 CAC CAG CAA CONECT CAG 4 CAB H4 H5 H6 CONECT CAD 3 CAC CAI CAE CONECT CAI 4 CAD H7 H8 H9 CONECT CAE 3 CAD CAL CAF CONECT CAL 4 CAE H10 H11 O2 CONECT CAF 3 CAE CAH CAA CONECT CAH 4 CAF H13 H14 H15 CONECT CAA 3 CAB CAF CAJ CONECT CAJ 4 CAA H16 H17 O1 CONECT H1 1 CAK CONECT H2 1 CAK CONECT H4 1 CAG CONECT H5 1 CAG CONECT H6 1 CAG CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAL CONECT H11 1 CAL CONECT H13 1 CAH CONECT H14 1 CAH CONECT H15 1 CAH CONECT H16 1 CAJ CONECT H17 1 CAJ CONECT O1 2 CAJ H3 CONECT O2 2 CAL H12 CONECT O4 2 CAK H18 CONECT H3 1 O1 CONECT H12 1 O2 CONECT H18 1 O4 END HET 38A 33 HETNAM 38A (2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol FORMUL 38A C12 H18 O3 RESIDUE 38B 30 CONECT CAA 4 CAB H1 H2 H3 CONECT CAB 3 CAA NAC NAF CONECT NAC 2 CAB CAD CONECT NAF 3 CAB CAG H4 CONECT CAG 3 NAF OAK CAH CONECT OAK 1 CAG CONECT CAH 3 CAG CAD CAI CONECT CAD 3 NAC CAH OAE CONECT OAE 2 CAD NAJ CONECT NAJ 2 OAE CAI CONECT CAI 3 CAH NAJ CAL CONECT CAL 3 CAI CAM CAO CONECT CAM 3 CAL CAN H5 CONECT CAN 3 CAM CAQ H6 CONECT CAQ 3 CAN CAP H7 CONECT CAP 3 CAQ CAO H8 CONECT CAO 3 CAL CAP OAR CONECT OAR 2 CAO CAS CONECT CAS 4 OAR H9 H10 H11 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 NAF CONECT H5 1 CAM CONECT H6 1 CAN CONECT H7 1 CAQ CONECT H8 1 CAP CONECT H9 1 CAS CONECT H10 1 CAS CONECT H11 1 CAS END HET 38B 30 HETNAM 38B 3-(2-methoxyphenyl)-6-methyl[1,2]oxazolo[5,4-d]pyrimidi HETNAM 2 38B n-4(5H)-one FORMUL 38B C13 H11 N3 O3 RESIDUE 38C 41 CONECT FAJ 1 CAI CONECT CAI 4 FAJ FAK FAL CAH CONECT FAK 1 CAI CONECT FAL 1 CAI CONECT CAH 3 CAI CAG CAM CONECT CAG 3 CAH CAF H1 CONECT CAF 3 CAG CAE H2 CONECT CAM 3 CAH CAN H3 CONECT CAN 3 CAM CAE NAO CONECT CAE 3 CAF CAN NAD CONECT NAD 2 CAE CAC CONECT NAO 2 CAN CAP CONECT CAP 3 NAO CAC NAQ CONECT CAC 3 NAD CAP CAB CONECT CAB 3 CAC OBA OAA CONECT OBA 2 CAB H15 CONECT OAA 1 CAB CONECT NAQ 3 CAP CAR H13 CONECT CAR 4 NAQ CAS H5 H14 CONECT CAS 3 CAR CAZ CAT CONECT CAZ 3 CAS CAY H6 CONECT CAY 3 CAZ CAV H7 CONECT CAV 3 CAY OAW CAU CONECT OAW 2 CAV CAX CONECT CAX 4 OAW H8 H9 H10 CONECT CAU 3 CAV CAT H11 CONECT CAT 3 CAS CAU H12 CONECT H1 1 CAG CONECT H2 1 CAF CONECT H3 1 CAM CONECT H5 1 CAR CONECT H6 1 CAZ CONECT H7 1 CAY CONECT H8 1 CAX CONECT H9 1 CAX CONECT H10 1 CAX CONECT H11 1 CAU CONECT H12 1 CAT CONECT H13 1 NAQ CONECT H14 1 CAR CONECT H15 1 OBA END HET 38C 41 HETNAM 38C 3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxali HETNAM 2 38C ne-2-carboxylic acid FORMUL 38C C18 H14 F3 N3 O3 RESIDUE 38E 28 CONECT F1 1 C2 CONECT C2 3 F1 C1 C3 CONECT C1 3 C2 O1 C CONECT O1 2 C1 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C H3 CONECT C 3 C1 C5 F CONECT F 1 C CONECT C6 3 C4 C7 H4 CONECT C7 3 C6 C9 N CONECT C9 3 C7 O N1 CONECT O 1 C9 CONECT N1 3 C9 C10 C8 CONECT C10 4 N1 H5 H6 H7 CONECT C8 3 N1 N C11 CONECT N 2 C7 C8 CONECT C11 4 C8 H8 H9 H10 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 END HET 38E 28 HETNAM 38E (5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl HETNAM 2 38E -3,5-dihydro-4H-imidazol-4-one FORMUL 38E C12 H10 F2 N2 O2 RESIDUE 38F 48 CONECT CAO 4 CAP CAN H1 H2 CONECT CAP 3 CAO CAS CAQ CONECT CAS 3 CAP CAT H3 CONECT CAT 3 CAS CAU H4 CONECT CAU 3 CAT CAV H5 CONECT CAV 3 CAU CAQ H6 CONECT CAQ 3 CAP CAV CAR CONECT CAR 4 CAQ CAN H7 H8 CONECT CAN 4 CAO CAR NAM H9 CONECT NAM 3 CAN CAL H10 CONECT CAL 4 NAM CAI H12 H13 CONECT CAI 4 CAL OAH CAJ H14 CONECT OAH 2 CAI H15 CONECT CAJ 4 CAI OAK H16 H17 CONECT OAK 2 CAJ CAF CONECT CAF 3 OAK CAG CAE CONECT CAG 3 CAF CAB H18 CONECT CAB 3 CAG CAA CAC CONECT CAA 4 CAB H19 H20 H21 CONECT CAC 3 CAB CAW CAD CONECT CAW 4 CAC H22 H23 H24 CONECT CAD 3 CAC CAE H25 CONECT CAE 3 CAF CAD H26 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAS CONECT H4 1 CAT CONECT H5 1 CAU CONECT H6 1 CAV CONECT H7 1 CAR CONECT H8 1 CAR CONECT H9 1 CAN CONECT H10 1 NAM CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAI CONECT H15 1 OAH CONECT H16 1 CAJ CONECT H17 1 CAJ CONECT H18 1 CAG CONECT H19 1 CAA CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CAW CONECT H23 1 CAW CONECT H24 1 CAW CONECT H25 1 CAD CONECT H26 1 CAE END HET 38F 48 HETNAM 38F (2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethyl HETNAM 2 38F phenoxy)propan-2-ol FORMUL 38F C20 H25 N1 O2 RESIDUE 38G 59 CONECT CBF 4 OBE H1 H2 H3 CONECT OBE 2 CBF CAZ CONECT CAZ 3 OBE CAY CBA CONECT CAY 3 CAZ CAX H4 CONECT CBA 3 CAZ OBD CBB CONECT OBD 2 CBA H5 CONECT CBB 3 CBA CBC H6 CONECT CBC 3 CBB CAX H7 CONECT CAX 3 CAY CBC CAV CONECT CAV 3 CAX CAU NAW CONECT CAU 3 CAV CAT H8 CONECT CAT 3 CAU CAR H9 CONECT NAW 2 CAV NAS CONECT NAS 3 NAW CAR CAG CONECT CAR 3 CAT NAS NAQ CONECT NAQ 2 CAR CAP CONECT CAP 3 NAQ CAG H10 CONECT CAG 3 NAS CAP CAB CONECT CAB 3 CAG CAA CAC CONECT CAA 3 CAB CAF H11 CONECT CAC 3 CAB CAD H12 CONECT CAD 3 CAC CAE H13 CONECT CAE 3 CAD CAF H14 CONECT CAF 3 CAA CAE CAH CONECT CAH 4 CAF OAI NAJ H15 CONECT OAI 2 CAH H16 CONECT NAJ 3 CAH CAK H17 CONECT CAK 4 NAJ CAL H19 H20 CONECT CAL 4 CAK NAM H21 H22 CONECT NAM 3 CAL CAO CAN CONECT CAO 4 NAM H24 H25 H26 CONECT CAN 4 NAM H27 H28 H29 CONECT H1 1 CBF CONECT H2 1 CBF CONECT H3 1 CBF CONECT H4 1 CAY CONECT H5 1 OBD CONECT H6 1 CBB CONECT H7 1 CBC CONECT H8 1 CAU CONECT H9 1 CAT CONECT H10 1 CAP CONECT H11 1 CAA CONECT H12 1 CAC CONECT H13 1 CAD CONECT H14 1 CAE CONECT H15 1 CAH CONECT H16 1 OAI CONECT H17 1 NAJ CONECT H19 1 CAK CONECT H20 1 CAK CONECT H21 1 CAL CONECT H22 1 CAL CONECT H24 1 CAO CONECT H25 1 CAO CONECT H26 1 CAO CONECT H27 1 CAN CONECT H28 1 CAN CONECT H29 1 CAN END HET 38G 59 HETNAM 38G 4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)me HETNAM 2 38G thyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphen HETNAM 3 38G ol FORMUL 38G C24 H27 N5 O3 RESIDUE 38H 77 CONECT C1 3 S1 C2 C6 CONECT N1 2 C6 C7 CONECT O1 1 C8 CONECT S1 2 C1 C7 CONECT C2 3 C1 C3 H1 CONECT N2 3 C7 C8 H2 CONECT O2 1 C20 CONECT S2 2 C18 C21 CONECT C3 3 C2 C4 H3 CONECT N3 3 C15 C16 C18 CONECT O3 2 C20 H4 CONECT C4 3 C3 C5 H5 CONECT N4 2 C18 C19 CONECT O4 2 C24 C25 CONECT C5 3 C4 C6 H6 CONECT N5 3 N6 C28 C35 CONECT C6 3 C1 N1 C5 CONECT N6 2 N5 C31 CONECT C7 3 N1 S1 N2 CONECT C8 3 O1 N2 C9 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 C12 H8 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 C17 CONECT C14 3 C9 C13 C15 CONECT C15 4 N3 C14 H10 H11 CONECT C16 4 N3 C17 H12 H13 CONECT C17 4 C13 C16 H14 H15 CONECT C18 3 S2 N3 N4 CONECT C19 3 N4 C20 C21 CONECT C20 3 O2 O3 C19 CONECT C21 3 S2 C19 C22 CONECT C22 4 C21 C23 H16 H17 CONECT C23 4 C22 C24 H18 H19 CONECT C24 4 O4 C23 H20 H21 CONECT C25 3 O4 C26 C30 CONECT C26 3 C25 C27 H22 CONECT C27 3 C26 C28 H23 CONECT C28 3 N5 C27 C29 CONECT C29 3 C28 C30 H24 CONECT C30 3 C25 C29 H25 CONECT C31 3 N6 C32 H26 CONECT C32 3 C31 C33 C35 CONECT C33 3 C32 N7 H27 CONECT C34 3 N8 N7 H28 CONECT C35 3 N5 C32 N8 CONECT N8 2 C34 C35 CONECT N7 2 C33 C34 CONECT H1 1 C2 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 O3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C29 CONECT H25 1 C30 CONECT H26 1 C31 CONECT H27 1 C33 CONECT H28 1 C34 END HET 38H 77 HETNAM 38H 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoqui HETNAM 2 38H nolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1- HETNAM 3 38H yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid FORMUL 38H C35 H28 N8 O4 S2 RESIDUE 38I 60 CONECT CL2 1 C26 CONECT C26 3 CL2 C25 C27 CONECT C25 3 C26 CL1 C24 CONECT CL1 1 C25 CONECT C24 3 C25 C23 H1 CONECT C23 3 C24 C22 H2 CONECT C27 3 C26 C22 H3 CONECT C22 3 C23 C27 C21 CONECT C21 4 C22 N16 H4 H5 CONECT N16 3 C21 C17 C15 CONECT C17 4 N16 C19 C18 H7 CONECT C19 4 C17 C20 H8 H9 CONECT C20 4 C19 C15 H10 H11 CONECT C15 4 N16 C20 C14 H12 CONECT C14 4 C15 C7 H13 H14 CONECT C18 4 C17 C7 H15 H16 CONECT C7 4 C14 C18 C4 H17 CONECT C4 4 C7 C1 N6 C5 CONECT C1 3 C4 O3 O2 CONECT O3 2 C1 H18 CONECT O2 1 C1 CONECT N6 3 C4 H19 H20 CONECT C5 4 C4 C8 H22 H23 CONECT C8 4 C5 C9 H24 H25 CONECT C9 4 C8 C10 H26 H27 CONECT C10 4 C9 B11 H28 H29 CONECT B11 4 C10 O30 O13 O12 CONECT O30 2 B11 H30 CONECT O13 2 B11 H31 CONECT O12 2 B11 H32 CONECT H1 1 C24 CONECT H2 1 C23 CONECT H3 1 C27 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C15 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C7 CONECT H18 1 O3 CONECT H19 1 N6 CONECT H20 1 N6 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H24 1 C8 CONECT H25 1 C8 CONECT H26 1 C9 CONECT H27 1 C9 CONECT H28 1 C10 CONECT H29 1 C10 CONECT H30 1 O30 CONECT H31 1 O13 CONECT H32 1 O12 END HET 38I 60 HETNAM 38I {(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenz HETNAM 2 38I yl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)bora HETNAM 3 38I te(1-) FORMUL 38I C20 H30 B1 Cl2 N2 O5 1- RESIDUE 38J 66 CONECT C1A 4 C2A O1X O5A H31 CONECT C2A 4 C1A C3A O2A H1 CONECT C3A 4 C2A C4A O3A H2 CONECT C4A 4 C3A C5A O4A H3 CONECT C5A 4 C4A C6A O5A H4 CONECT C6A 4 C5A O6A H5 H6 CONECT O1X 2 C1A H32 CONECT O2A 2 C2A H7 CONECT O3A 2 C3A H8 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A H9 CONECT C1B 4 O4A C2B O5B H10 CONECT C2B 4 C1B C3B O2B H11 CONECT C3B 4 C2B C4B O3B H12 CONECT C4B 4 C3B C5B O4B H13 CONECT C5B 4 C4B C6B O5B H14 CONECT C6B 4 C5B O6B H15 H16 CONECT O2B 2 C2B H17 CONECT O3B 2 C3B H18 CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H19 CONECT C1C 4 O4B C2C O5C H20 CONECT C2C 4 C1C C3C O2C H21 CONECT C3C 4 C2C C4C O3C H22 CONECT C4C 4 C3C C5C O4C H23 CONECT C5C 4 C4C C6C O5C H24 CONECT C6C 4 C5C O6C H25 H26 CONECT O2C 2 C2C H27 CONECT O3C 2 C3C H28 CONECT O4C 2 C4C H29 CONECT O5C 2 C1C C5C CONECT O6C 2 C6C H30 CONECT H1 1 C2A CONECT H2 1 C3A CONECT H3 1 C4A CONECT H4 1 C5A CONECT H5 1 C6A CONECT H6 1 C6A CONECT H7 1 O2A CONECT H8 1 O3A CONECT H9 1 O6A CONECT H10 1 C1B CONECT H11 1 C2B CONECT H12 1 C3B CONECT H13 1 C4B CONECT H14 1 C5B CONECT H15 1 C6B CONECT H16 1 C6B CONECT H17 1 O2B CONECT H18 1 O3B CONECT H19 1 O6B CONECT H20 1 C1C CONECT H21 1 C2C CONECT H22 1 C3C CONECT H23 1 C4C CONECT H24 1 C5C CONECT H25 1 C6C CONECT H26 1 C6C CONECT H27 1 O2C CONECT H28 1 O3C CONECT H29 1 O4C CONECT H30 1 O6C CONECT H31 1 C1A CONECT H32 1 O1X END HET 38J 66 HETSYN 38J beta-MALTOTRIOSE HETNAM 38J alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1 HETNAM 2 38J ->4)-beta-D-glucopyranose FORMUL 38J C18 H32 O16 RESIDUE 38K 53 CONECT O30 1 S28 CONECT S28 4 O30 O29 N31 C10 CONECT O29 1 S28 CONECT N31 3 S28 H1 H2 CONECT C10 3 S28 C9 C11 CONECT C9 3 C10 N8 C14 CONECT N8 3 C9 C4 H3 CONECT C4 3 N8 C3 C5 CONECT C3 3 C4 C2 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C3 C7 C1 CONECT C1 3 C2 O47 O49 CONECT O47 2 C1 H8 CONECT O49 1 C1 CONECT C11 3 C10 N12 H9 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C18 CONECT C14 3 C9 C13 C15 CONECT C18 3 C13 C17 H10 CONECT C17 3 C18 C16 C19 CONECT C16 3 C17 C15 H11 CONECT C15 3 C14 C16 H12 CONECT C19 3 C17 C20 C23 CONECT C20 3 C19 O24 N25 CONECT O24 2 C20 C25 CONECT C25 4 O24 H13 H14 H15 CONECT N25 2 C20 C21 CONECT C21 3 N25 O26 N22 CONECT O26 2 C21 C27 CONECT C27 4 O26 H16 H17 H18 CONECT N22 2 C21 C23 CONECT C23 3 C19 N22 H19 CONECT H1 1 N31 CONECT H2 1 N31 CONECT H3 1 N8 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 O47 CONECT H9 1 C11 CONECT H10 1 C18 CONECT H11 1 C16 CONECT H12 1 C15 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C23 END HET 38K 53 HETNAM 38K 3-{[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin HETNAM 2 38K -4-yl]amino}benzoic acid FORMUL 38K C22 H19 N5 O6 S1 RESIDUE 38L 16 CONECT OAK 1 NAG CONECT NAG 3 OAK OAJ CAA CONECT OAJ 1 NAG CONECT CAA 3 NAG CAF CAB CONECT CAF 3 CAA OAH CAE CONECT OAH 2 CAF H1 CONECT CAE 3 CAF CAD H2 CONECT CAD 3 CAE CAC H3 CONECT CAC 3 CAD CAB H4 CONECT CAB 3 CAA CAC OAI CONECT OAI 2 CAB H5 CONECT H1 1 OAH CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAC CONECT H5 1 OAI END HET 38L 16 HETNAM 38L 2-nitrobenzene-1,3-diol FORMUL 38L C6 H5 N1 O4 RESIDUE 38M 72 CONECT C 3 C1 C5 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C6 CONECT C5 3 C C4 H5 CONECT C6 3 C4 O N CONECT O 1 C6 CONECT N 3 C6 C8 C9 CONECT N7 2 C3 C8 CONECT C8 3 N N7 S CONECT S 2 C8 C15 CONECT C15 4 S C16 C17 H15 CONECT C16 3 C15 O18 N19 CONECT C17 4 C15 C20 H17 H17A CONECT O18 1 C16 CONECT N19 3 C16 C23 C27 CONECT C20 4 C17 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 N19 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 C7 C18 CONECT C27 4 N19 C26 H27 H27A CONECT C7 4 C26 N1 H7 H7A CONECT C18 4 C26 C19 H18 H18A CONECT C19 4 C18 C35 H19 H19A CONECT N1 3 C7 C35 HN1 CONECT C35 4 C19 N1 H35 H35A CONECT C9 3 N C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CL CONECT C14 3 C9 C13 H14 CONECT CL 1 C13 CONECT H 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN1 1 N1 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 END HET 38M 72 HETNAM 38M 3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5] HETNAM 2 38M undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one FORMUL 38M C29 H35 Cl1 N4 O2 S1 RESIDUE 38N 90 CONECT C2 3 O3 C4 N1 CONECT O3 1 C2 CONECT C4 4 C2 N5 H1 H2 CONECT N5 3 C4 C6 C10 CONECT O8 2 C7 C9 CONECT C6 4 N5 C7 H6 H7 CONECT C10 4 N5 C9 H4 H5 CONECT C7 4 O8 C6 H10 H11 CONECT C9 4 O8 C10 H8 H9 CONECT N1 3 C2 C11 H12 CONECT C11 4 N1 C13 C12 H13 CONECT C13 3 C11 O14 N15 CONECT O14 1 C13 CONECT C12 4 C11 H14 H15 H16 CONECT N15 3 C13 C16 H17 CONECT C16 4 N15 C17 C26 H18 CONECT C17 4 C16 C18 H19 H20 CONECT C18 3 C17 C25 C19 CONECT C25 3 C18 C24 H21 CONECT C24 3 C25 C21 H22 CONECT C21 3 C24 O22 C20 CONECT O22 2 C21 C23 CONECT C23 4 O22 H23 H24 H25 CONECT C20 3 C21 C19 H26 CONECT C19 3 C18 C20 H27 CONECT C26 3 C16 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C31 H29 CONECT C30 4 C29 C41 H30 H31 CONECT C41 4 C30 C42 C46 H32 CONECT C42 4 C41 C43 H33 H34 CONECT C43 4 C42 C44 H35 H36 CONECT C44 4 C43 C45 H37 H38 CONECT C45 4 C44 C46 H39 H40 CONECT C46 4 C41 C45 H41 H42 CONECT C31 3 C29 O32 C37 CONECT O32 1 C31 CONECT C37 4 C31 C38 C39 H45 CONECT C38 4 C37 H46 H47 H48 CONECT C39 4 C37 O40 H49 H50 CONECT O40 2 C39 H51 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H12 1 N1 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 N15 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C25 CONECT H27 1 C19 CONECT H22 1 C24 CONECT H26 1 C20 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C30 CONECT H32 1 C41 CONECT H33 1 C42 CONECT H34 1 C42 CONECT H35 1 C43 CONECT H36 1 C43 CONECT H37 1 C44 CONECT H38 1 C44 CONECT H39 1 C45 CONECT H40 1 C45 CONECT H41 1 C46 CONECT H42 1 C46 CONECT H45 1 C37 CONECT H46 1 C38 CONECT H47 1 C38 CONECT H48 1 C38 CONECT H49 1 C39 CONECT H50 1 C39 CONECT H51 1 O40 END HET 38N 90 HETNAM 38N N-(morpholin-4-ylacetyl)-L-alanyl-N-[(2S,4R)-1-cyclohex HETNAM 2 38N yl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyro HETNAM 3 38N sinamide FORMUL 38N C31 H48 N4 O7 RESIDUE 38O 50 CONECT C1 4 N2 H1 H2 H3 CONECT C3 4 C4 N2 H4 H5 CONECT C4 4 C3 N5 H6 H7 CONECT C6 4 C7 N5 H8 H9 CONECT C7 4 C6 N2 H10 H11 CONECT C8 3 C16 N5 C9 CONECT C12 3 N13 C17 N11 CONECT N13 3 C12 C14 H12 CONECT C15 3 C16 C14 H13 CONECT C16 3 C8 C15 H14 CONECT C17 3 C12 C18 C28 CONECT C18 3 C17 N19 C20 CONECT C21 3 C23 C20 F22 CONECT C23 3 C21 C24 H15 CONECT C24 3 C23 C25 H16 CONECT O29 1 C28 CONECT N2 3 C1 C3 C7 CONECT N5 3 C4 C6 C8 CONECT C9 3 C8 C10 H18 CONECT C10 3 C9 N11 C14 CONECT N11 2 C12 C10 CONECT C14 3 N13 C15 C10 CONECT N19 3 C18 H20 H21 CONECT C20 3 C18 C21 C26 CONECT F22 1 C21 CONECT C25 3 C24 C26 H22 CONECT C26 3 C20 C25 N27 CONECT N27 3 C26 C28 H23 CONECT C28 3 C17 O29 N27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 N13 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H18 1 C9 CONECT H20 1 N19 CONECT H21 1 N19 CONECT H22 1 C25 CONECT H23 1 N27 END HET 38O 50 HETSYN 38O Dovitinib HETNAM 38O 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzi HETNAM 2 38O midazol-2-yl]quinolin-2(1H)-one FORMUL 38O C21 H21 F1 N6 O1 RESIDUE 38P 56 CONECT N1 3 N2 C6 C9 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N17 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 C16 CONECT C8 3 C7 C9 C10 CONECT C9 3 N1 C8 H9 CONECT C10 3 C8 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C7 H16 H16A H16B CONECT N17 3 C5 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 C30 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C24 CONECT C23 3 C18 C22 H23 CONECT C24 3 C22 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 4 N26 C28 C29 H27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C27 C28 H29 H29A CONECT C30 4 C19 H30 H30A H30B CONECT H3 1 C3 CONECT H9 1 C9 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET 38P 56 HETNAM 38P 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-me HETNAM 2 38P thyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamid HETNAM 3 38P e FORMUL 38P C22 H26 N6 O2 RESIDUE 38Q 52 CONECT O19 1 C18 CONECT C18 3 O19 O20 C14 CONECT O20 2 C18 H1 CONECT C14 3 C18 C15 C13 CONECT C15 3 C14 C16 H2 CONECT C16 3 C15 C17 H3 CONECT C17 3 C16 C12 H4 CONECT C13 3 C14 C12 H5 CONECT C12 3 C17 C13 N11 CONECT N11 3 C12 C10 H6 CONECT C10 3 N11 C9 C5 CONECT C9 3 C10 C21 C8 CONECT C21 3 C9 N22 O33 CONECT N22 3 C21 H7 H8 CONECT O33 1 C21 CONECT C5 3 C10 C6 C4 CONECT C6 3 C5 N7 C1 CONECT N7 2 C6 C8 CONECT C8 3 C9 N7 H9 CONECT C4 3 C5 C3 H10 CONECT C3 3 C4 C2 H11 CONECT C2 3 C3 C1 C23 CONECT C1 3 C6 C2 H12 CONECT C23 3 C2 C24 C28 CONECT C24 3 C23 N25 H13 CONECT N25 2 C24 C26 CONECT C26 3 N25 O31 N27 CONECT O31 2 C26 C32 CONECT C32 4 O31 H14 H15 H16 CONECT N27 2 C26 C28 CONECT C28 3 C23 N27 O29 CONECT O29 2 C28 C30 CONECT C30 4 O29 H17 H18 H19 CONECT H1 1 O20 CONECT H2 1 C15 CONECT H3 1 C16 CONECT H4 1 C17 CONECT H5 1 C13 CONECT H6 1 N11 CONECT H7 1 N22 CONECT H8 1 N22 CONECT H9 1 C8 CONECT H10 1 C4 CONECT H11 1 C3 CONECT H12 1 C1 CONECT H13 1 C24 CONECT H14 1 C32 CONECT H15 1 C32 CONECT H16 1 C32 CONECT H17 1 C30 CONECT H18 1 C30 CONECT H19 1 C30 END HET 38Q 52 HETNAM 38Q 3-{[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin HETNAM 2 38Q -4-yl]amino}benzoic acid FORMUL 38Q C23 H19 N5 O5 RESIDUE 38R 48 CONECT C4 3 C5 N3 N1G CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT C1U 4 C1T C01 H1U1 H1U2 CONECT C1T 4 C1U C1R C03 H1T CONECT C1R 3 C1T C1S N1Q CONECT C1S 3 C1R C1H H1S CONECT N1Q 2 C1R N1P CONECT N1P 3 N1Q C1H H1P CONECT C1H 3 C1S N1P N1G CONECT N1G 3 C4 C1H H1G CONECT C1Y 4 C01 C03 H1Y1 H1Y2 CONECT C2 3 N1 N3 N1I CONECT N1I 3 C2 C1J H1I CONECT C1J 3 N1I C1K C1O CONECT C1K 3 C1J C1L H1K CONECT C1L 3 C1K C1M H1L CONECT C1O 3 C1J C1N H1O CONECT C1N 3 C1O C1M H1N CONECT C1M 3 C1L C1N C1V CONECT C1V 4 C1M C1Z H1V1 H1V2 CONECT C01 4 C1U C1Y H011 H012 CONECT C1Z 2 C1V N1A CONECT C03 4 C1T C1Y H031 H032 CONECT N1A 1 C1Z CONECT H5 1 C5 CONECT H1G 1 N1G CONECT H6 1 C6 CONECT H1U1 1 C1U CONECT H1U2 1 C1U CONECT H1T 1 C1T CONECT H011 1 C01 CONECT H012 1 C01 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H1S 1 C1S CONECT H1P 1 N1P CONECT H1Y1 1 C1Y CONECT H1Y2 1 C1Y CONECT H1I 1 N1I CONECT H1O 1 C1O CONECT H1K 1 C1K CONECT H1N 1 C1N CONECT H1L 1 C1L CONECT H1V1 1 C1V CONECT H1V2 1 C1V END HET 38R 48 HETNAM 38R [4-({4-[(3-cyclopentyl-1H-pyrazol-5-yl)amino]pyrimidin- HETNAM 2 38R 2-yl}amino)phenyl]acetonitrile FORMUL 38R C20 H21 N7 RESIDUE 38S 30 CONECT OAC 1 CAM CONECT CAM 3 OAC NAI NAP CONECT NAI 3 CAM CAL H1 CONECT CAL 3 NAI OAB CAK CONECT OAB 1 CAL CONECT CAK 3 CAL CAA CAE CONECT CAA 4 CAK H2 H3 H4 CONECT CAE 3 CAK NAP H5 CONECT NAP 3 CAM CAE CAO CONECT CAO 4 NAP OAJ CAH H6 CONECT OAJ 2 CAO CAN CONECT CAH 4 CAO CAG H7 H8 CONECT CAG 4 CAH CAN H9 H10 CONECT CAN 4 OAJ CAG CAF H11 CONECT CAF 4 CAN OAD H12 H13 CONECT OAD 2 CAF H14 CONECT H1 1 NAI CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAE CONECT H6 1 CAO CONECT H7 1 CAH CONECT H8 1 CAH CONECT H9 1 CAG CONECT H10 1 CAG CONECT H11 1 CAN CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 OAD END HET 38S 30 HETSYN 38S 3'-deoxy thymidine HETNAM 38S 1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-met HETNAM 2 38S hylpyrimidine-2,4(1H,3H)-dione FORMUL 38S C10 H14 N2 O4 RESIDUE 38T 32 CONECT OAC 1 CAM CONECT CAM 3 OAC NAI NAR CONECT NAI 3 CAM CAL H1 CONECT CAL 3 NAI OAB CAK CONECT OAB 1 CAL CONECT CAK 3 CAL CAA CAG CONECT CAA 4 CAK H2 H3 H4 CONECT CAG 3 CAK NAR H5 CONECT NAR 3 CAM CAG C1' CONECT C1' 4 NAR O4' C2' H6 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H7 CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' H10 CONECT C3' 4 C4' O3' C2' H11 CONECT O3' 2 C3' H12 CONECT C2' 4 C1' C3' O2' H13 CONECT O2' 2 C2' H14 CONECT H1 1 NAI CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAG CONECT H6 1 C1' CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 O5' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C2' CONECT H14 1 O2' END HET 38T 32 HETNAM 38T 5-methyluridine FORMUL 38T C10 H14 N2 O6 RESIDUE 38U 23 CONECT C59 4 C58 H4 H5 H6 CONECT C58 3 C59 C57 C50 CONECT C57 3 C58 C56 C52 CONECT C56 3 C57 C55 H7 CONECT C55 3 C56 C54 H8 CONECT C54 3 C55 C53 H9 CONECT C53 3 C54 C52 H10 CONECT C52 3 C57 C53 C51 CONECT C51 4 C52 C50 H11 H12 CONECT C50 3 C58 C51 C2 CONECT C2 3 C50 O3 OXT CONECT O3 1 C2 CONECT H4 1 C59 CONECT H5 1 C59 CONECT H6 1 C59 CONECT H7 1 C56 CONECT H8 1 C55 CONECT H9 1 C54 CONECT H10 1 C53 CONECT H11 1 C51 CONECT H12 1 C51 CONECT OXT 2 C2 HXT CONECT HXT 1 OXT END HET 38U 23 HETNAM 38U 3-methyl-1H-indene-2-carboxylic acid FORMUL 38U C11 H10 O2 RESIDUE 38V 84 CONECT C21 4 C19 N22 O32 H1 CONECT C26 3 C25 N27 N28 CONECT N01 3 C02 H2 H3 CONECT C02 3 N01 N03 N54 CONECT N03 3 C02 C04 H4 CONECT C04 3 N03 C05 N08 CONECT C05 3 C04 N06 C52 CONECT N06 2 C05 C07 CONECT C07 3 N06 N08 H5 CONECT N08 3 C04 C07 C09 CONECT C09 4 N08 O10 C50 H6 CONECT O10 2 C09 C11 CONECT C11 4 O10 C12 C48 H7 CONECT C12 4 C11 O13 H8 H9 CONECT O13 2 C12 P14 CONECT P14 4 O13 O15 O16 O17 CONECT O15 2 P14 H10 CONECT O16 1 P14 CONECT O17 2 P14 C18 CONECT C18 4 O17 C19 C33 H11 CONECT C19 4 C21 C18 O20 H12 CONECT O20 2 C19 H13 CONECT N22 3 C21 C23 C31 CONECT C23 3 N22 N24 H14 CONECT N24 2 C23 C25 CONECT C25 3 C26 N24 C31 CONECT N27 3 C26 H15 H16 CONECT N28 2 C26 C29 CONECT C29 3 N28 N30 H17 CONECT N30 2 C29 C31 CONECT C31 3 N22 C25 N30 CONECT O32 2 C21 C33 CONECT C33 4 C18 O32 C34 H18 CONECT C34 4 C33 O35 H19 H20 CONECT O35 2 C34 P36 CONECT P36 4 O35 O37 O38 C39 CONECT O37 1 P36 CONECT O38 2 P36 H21 CONECT C39 4 P36 P40 H22 H23 CONECT P40 4 C39 O41 O42 O43 CONECT O41 1 P40 CONECT O42 2 P40 H24 CONECT O43 2 P40 P44 CONECT P44 4 O43 O45 O46 O47 CONECT O45 2 P44 H25 CONECT O46 2 P44 H26 CONECT O47 1 P44 CONECT C48 4 C11 O49 C50 H27 CONECT O49 2 C48 H28 CONECT C50 4 C09 C48 O51 H29 CONECT O51 2 C50 H30 CONECT C52 3 C05 O53 N54 CONECT O53 1 C52 CONECT N54 2 C02 C52 CONECT H1 1 C21 CONECT H2 1 N01 CONECT H3 1 N01 CONECT H4 1 N03 CONECT H5 1 C07 CONECT H6 1 C09 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 O15 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 O20 CONECT H14 1 C23 CONECT H15 1 N27 CONECT H16 1 N27 CONECT H17 1 C29 CONECT H18 1 C33 CONECT H19 1 C34 CONECT H20 1 C34 CONECT H21 1 O38 CONECT H22 1 C39 CONECT H23 1 C39 CONECT H24 1 O42 CONECT H25 1 O45 CONECT H26 1 O46 CONECT H27 1 C48 CONECT H28 1 O49 CONECT H29 1 C50 CONECT H30 1 O51 END HET 38V 84 HETNAM 38V [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)- HETNAM 2 38V 5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxid HETNAM 3 38V anyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxid HETNAM 4 38V anyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosph HETNAM 5 38V oryl]methyl]phosphinic acid FORMUL 38V C21 H30 N10 O19 P4 RESIDUE 38W 50 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 C04 N05 CONECT C03 4 C02 H4 H5 H6 CONECT C04 4 C02 H7 H8 H9 CONECT N05 3 C02 C06 H10 CONECT C06 3 N05 N07 O10 CONECT N07 2 C06 N08 CONECT N08 2 N07 C09 CONECT C09 3 N08 O10 C11 CONECT O10 2 C06 C09 CONECT C11 3 C09 C12 C28 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 N15 C27 CONECT N15 3 C14 C16 H13 CONECT C16 3 N15 C17 H14 CONECT C17 3 C16 C18 C27 CONECT C18 3 C17 N19 N23 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H15 CONECT C21 3 C20 C22 H16 CONECT C22 3 C21 N23 C24 CONECT N23 2 C18 C22 CONECT C24 4 C22 C25 C26 H17 CONECT C25 4 C24 C26 H18 H19 CONECT C26 4 C24 C25 H20 H21 CONECT C27 3 C14 C17 C28 CONECT C28 3 C11 C27 H22 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C04 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 N05 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 N15 CONECT H14 1 C16 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C28 END HET 38W 50 HETNAM 38W N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indo HETNAM 2 38W l-5-yl]-1,3,4-oxadiazol-2-amine FORMUL 38W C21 H22 N6 O1 RESIDUE 38X 92 CONECT C59 4 C58 H4 H5 H6 CONECT C58 3 C59 C57 C50 CONECT C57 3 C58 C56 C52 CONECT C56 3 C57 C55 H7 CONECT C55 3 C56 C54 H8 CONECT C54 3 C55 C53 H9 CONECT C53 3 C54 C52 H10 CONECT C52 3 C57 C53 C51 CONECT C51 4 C52 C50 H11 H12 CONECT C50 3 C58 C51 C2 CONECT C2 3 C50 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C11 H1 CONECT C11 4 N1 C12 C13 H13 CONECT C12 4 C11 H14 H15 H16 CONECT C13 3 C11 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H17 CONECT C16 4 N15 C26 C17 H18 CONECT C26 3 C16 O27 N28 CONECT O27 1 C26 CONECT C17 4 C16 C66 H2 H3 CONECT C66 3 C17 C65 C67 CONECT C65 3 C66 N69 H24 CONECT C67 3 C66 C68 C63 CONECT N69 3 C65 C68 H39 CONECT C68 3 C67 N69 C60 CONECT C63 3 C67 C62 H19 CONECT C60 3 C68 C61 H23 CONECT C62 3 C63 C61 H21 CONECT C61 3 C60 C62 H22 CONECT N28 3 C26 C29 H25 CONECT C29 4 N28 C30 C31 H26 CONECT C30 4 C29 C41 H27 H28 CONECT C41 4 C30 C42 C46 H29 CONECT C42 4 C41 C43 H30 H31 CONECT C43 4 C42 C44 H32 H33 CONECT C44 4 C43 C45 H34 H35 CONECT C45 4 C44 C46 H36 H38 CONECT C46 4 C41 C45 H37 H20 CONECT C31 3 C29 O32 C37 CONECT O32 1 C31 CONECT C37 4 C31 C38 C39 H40 CONECT C38 4 C37 H41 H42 H43 CONECT C39 4 C37 O40 H44 H45 CONECT O40 2 C39 H46 CONECT H4 1 C59 CONECT H5 1 C59 CONECT H6 1 C59 CONECT H7 1 C56 CONECT H8 1 C55 CONECT H9 1 C54 CONECT H10 1 C53 CONECT H11 1 C51 CONECT H12 1 C51 CONECT H1 1 N1 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 N15 CONECT H18 1 C16 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H24 1 C65 CONECT H39 1 N69 CONECT H19 1 C63 CONECT H23 1 C60 CONECT H21 1 C62 CONECT H22 1 C61 CONECT H25 1 N28 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C41 CONECT H30 1 C42 CONECT H31 1 C42 CONECT H32 1 C43 CONECT H33 1 C43 CONECT H34 1 C44 CONECT H35 1 C44 CONECT H36 1 C45 CONECT H38 1 C45 CONECT H37 1 C46 CONECT H20 1 C46 CONECT H40 1 C37 CONECT H41 1 C38 CONECT H42 1 C38 CONECT H43 1 C38 CONECT H44 1 C39 CONECT H45 1 C39 CONECT H46 1 O40 END HET 38X 92 HETNAM 38X N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R HETNAM 2 38X )-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-t HETNAM 3 38X ryptophanamide FORMUL 38X C37 H46 N4 O5 RESIDUE 38Z 77 CONECT O1 1 C20 CONECT C20 3 O1 N5 C19 CONECT N5 3 C20 C21 H1 CONECT C21 3 N5 C26 C22 CONECT C26 3 C21 C25 H2 CONECT C25 3 C26 C27 C24 CONECT C27 3 C25 C28 N7 CONECT C28 3 C27 C32 C29 CONECT C32 3 C28 C31 H3 CONECT C31 3 C32 N6 H4 CONECT N6 2 C31 C30 CONECT C30 3 N6 C29 H5 CONECT C29 3 C28 C30 H6 CONECT N7 3 C27 N8 H7 CONECT N8 2 N7 C24 CONECT C24 3 C25 N8 C23 CONECT C23 3 C24 C22 H8 CONECT C22 3 C21 C23 H9 CONECT C19 4 C20 C C18 H10 CONECT C 4 C19 C1 H11 H12 CONECT C18 4 C19 N H13 H14 CONECT N 3 C18 C1 C2 CONECT C1 4 C N H16 H17 CONECT C2 4 N C3 H18 H19 CONECT C3 3 C2 O N1 CONECT O 1 C3 CONECT N1 3 C3 C7 C4 CONECT C7 4 N1 C6 H20 H21 CONECT C6 4 C7 N2 H22 H23 CONECT N2 3 C6 C5 C8 CONECT C5 4 N2 C4 H24 H25 CONECT C4 4 N1 C5 H26 H27 CONECT C8 3 N2 C13 C9 CONECT C13 3 C8 C12 H28 CONECT C12 3 C13 C11 H29 CONECT C11 3 C12 C10 C14 CONECT C10 3 C11 C9 H30 CONECT C9 3 C8 C10 H31 CONECT C14 3 C11 N4 N3 CONECT N4 2 C14 C17 CONECT C17 3 N4 C16 H32 CONECT C16 3 C17 C15 H33 CONECT C15 3 C16 N3 H34 CONECT N3 2 C14 C15 CONECT H1 1 N5 CONECT H2 1 C26 CONECT H3 1 C32 CONECT H4 1 C31 CONECT H5 1 C30 CONECT H6 1 C29 CONECT H7 1 N7 CONECT H8 1 C23 CONECT H9 1 C22 CONECT H10 1 C19 CONECT H11 1 C CONECT H12 1 C CONECT H13 1 C18 CONECT H14 1 C18 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C2 CONECT H19 1 C2 CONECT H20 1 C7 CONECT H21 1 C7 CONECT H22 1 C6 CONECT H23 1 C6 CONECT H24 1 C5 CONECT H25 1 C5 CONECT H26 1 C4 CONECT H27 1 C4 CONECT H28 1 C13 CONECT H29 1 C12 CONECT H30 1 C10 CONECT H31 1 C9 CONECT H32 1 C17 CONECT H33 1 C16 CONECT H34 1 C15 END HET 38Z 77 HETNAM 38Z (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin- HETNAM 2 38Z 1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrroli HETNAM 3 38Z dine-3-carboxamide FORMUL 38Z C33 H33 N9 O2 RESIDUE 390 54 CONECT O1 1 C14 CONECT C14 3 O1 N3 C13 CONECT N3 3 C14 C15 H1 CONECT C15 4 N3 C17 C16 H2 CONECT C17 3 C15 C22 C18 CONECT C22 3 C17 C21 H3 CONECT C21 3 C22 CL1 C20 CONECT CL1 1 C21 CONECT C20 3 C21 C19 H4 CONECT C19 3 C20 C18 H5 CONECT C18 3 C17 C19 H6 CONECT C16 4 C15 O H7 H8 CONECT O 2 C16 H9 CONECT C13 3 C14 C12 N4 CONECT C12 3 C13 C11 H10 CONECT N4 3 C13 C23 H11 CONECT C23 3 N4 C11 H12 CONECT C11 3 C12 C23 C10 CONECT C10 3 C11 C1 N2 CONECT C1 3 C10 C C2 CONECT C 4 C1 H13 H14 H15 CONECT N2 2 C10 C3 CONECT C3 3 N2 N N1 CONECT N 2 C3 C2 CONECT C2 3 C1 N H16 CONECT N1 3 C3 C4 H17 CONECT C4 3 N1 C9 C5 CONECT C9 3 C4 CL C8 CONECT CL 1 C9 CONECT C8 3 C9 C7 H18 CONECT C7 3 C8 F C6 CONECT F 1 C7 CONECT C6 3 C7 C5 H19 CONECT C5 3 C4 C6 H20 CONECT H1 1 N3 CONECT H2 1 C15 CONECT H3 1 C22 CONECT H4 1 C20 CONECT H5 1 C19 CONECT H6 1 C18 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 O CONECT H10 1 C12 CONECT H11 1 N4 CONECT H12 1 C23 CONECT H13 1 C CONECT H14 1 C CONECT H15 1 C CONECT H16 1 C2 CONECT H17 1 N1 CONECT H18 1 C8 CONECT H19 1 C6 CONECT H20 1 C5 END HET 390 54 HETNAM 390 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin HETNAM 2 390 -4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-py HETNAM 3 390 rrole-2-carboxamide FORMUL 390 C24 H20 Cl2 F1 N5 O2 RESIDUE 391 45 CONECT C36 3 C35 C31 H36 CONECT C35 3 C36 O39 C34 CONECT O39 2 C35 C38 CONECT C38 4 O39 O37 H381 H382 CONECT O37 2 C38 C34 CONECT C34 3 C35 O37 C33 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C36 C32 O28 CONECT O28 2 C31 C23 CONECT C23 3 O28 N22 C24 CONECT N22 2 C23 C21 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C27 N26 CONECT C27 4 C25 H271 H272 H273 CONECT N26 2 C25 C21 CONECT C21 3 N22 N26 O17 CONECT O17 2 C21 C14 CONECT C14 3 O17 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 N3 CONECT N3 3 C11 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET 391 45 HETNAM 391 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHEN HETNAM 2 391 OXY]-6-METHYLPYRIMIDINE FORMUL 391 C21 H16 N4 O4 RESIDUE 392 43 CONECT CAJ 3 CAT CAW H1 CONECT CAT 3 CAJ CLC CAI CONECT CLC 1 CAT CONECT CAI 3 CAT CAU H2 CONECT CAU 3 CAI CLD CAK CONECT CLD 1 CAU CONECT CAK 3 CAU CAW H3 CONECT CAW 3 CAJ CAK CAO CONECT CAO 4 CAW NAP H4 H5 CONECT NAP 3 CAO CAM H6 CONECT CAM 4 NAP CAL H8 H9 CONECT CAL 4 CAM CAN H10 H11 CONECT CAN 4 CAL NAQ H12 H13 CONECT NAQ 3 CAN CAS H14 CONECT CAS 3 NAQ OAA NAR CONECT OAA 1 CAS CONECT NAR 3 CAS CAX H15 CONECT CAX 3 NAR CAH CAV CONECT CAH 3 CAX CAF H16 CONECT CAF 3 CAH CAE H17 CONECT CAE 3 CAF CAG H18 CONECT CAG 3 CAE CAV H19 CONECT CAV 3 CAX CAG OAB CONECT OAB 2 CAV H20 CONECT H1 1 CAJ CONECT H2 1 CAI CONECT H3 1 CAK CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 NAP CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 NAQ CONECT H15 1 NAR CONECT H16 1 CAH CONECT H17 1 CAF CONECT H18 1 CAE CONECT H19 1 CAG CONECT H20 1 OAB END HET 392 43 HETNAM 392 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(2-hydroxyphe HETNAM 2 392 nyl)urea FORMUL 392 C17 H19 Cl2 N3 O2 RESIDUE 393 38 CONECT C1 3 N2 C5 C25 CONECT N2 3 C1 O3 O4 CONECT O3 1 N2 CONECT O4 1 N2 CONECT C5 3 C1 C6 H5 CONECT C6 3 C5 C7 C23 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O22 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 CL1 C15 CONECT CL1 1 C13 CONECT C15 3 C13 C16 H15 CONECT C16 3 C10 C15 O17 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 3 C18 O20 O21 CONECT O20 2 C19 HO20 CONECT O21 1 C19 CONECT O22 1 C9 CONECT C23 3 C6 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C1 C24 H25 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO20 1 O20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET 393 38 HETSYN 393 IDD393 HETNAM 393 (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACE HETNAM 2 393 TIC ACID FORMUL 393 C16 H13 Cl1 N2 O6 RESIDUE 394 55 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT C7 3 C3 O71 O72 CONECT C8 3 C9 C17 H8 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 C14 C20 C21 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 C19 CONECT C17 3 C8 C12 C16 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT C22 4 C9 C23 O22 H22 CONECT C23 3 C22 N6 O23 CONECT N6 3 C6 C23 HN6 CONECT F1 1 C1 CONECT O22 2 C22 HO22 CONECT O23 1 C23 CONECT O71 1 C7 CONECT O72 2 C7 HO27 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT HN6 1 N6 CONECT HO22 1 O22 CONECT HO27 1 O72 END HET 394 55 HETSYN 394 BMS270394 HETNAM 394 R-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8, HETNAM 2 394 -TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID FORMUL 394 C23 H26 F1 N1 O4 RESIDUE 395 55 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT C7 3 C3 O71 O72 CONECT C8 3 C9 C17 H8 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 C14 C20 C21 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 C19 CONECT C17 3 C8 C12 C16 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT C22 4 C9 C23 O22 H22 CONECT C23 3 C22 N6 O23 CONECT N6 3 C6 C23 HN6 CONECT F1 1 C1 CONECT O22 2 C22 HO22 CONECT O23 1 C23 CONECT O71 1 C7 CONECT O72 2 C7 HO27 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT HN6 1 N6 CONECT HO22 1 O22 CONECT HO27 1 O72 END HET 395 55 HETSYN 395 BMS270395 HETNAM 395 S-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8, HETNAM 2 395 -TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID FORMUL 395 C23 H26 F1 N1 O4 RESIDUE 396 62 CONECT C26 4 C27 N4 H26 H26A CONECT C27 4 C26 C29 H27 H27A CONECT C29 4 C27 C25 H29 H29A CONECT C25 4 C29 N4 H25 H25A CONECT N4 3 C26 C25 C24 CONECT C24 4 N4 C23 H24 H24A CONECT C23 4 C24 N3 H23 H23A CONECT N3 3 C23 C22 HN3 CONECT C22 3 N3 O4 C20 CONECT O4 1 C22 CONECT C20 3 C22 C18 C19 CONECT C18 3 C20 C16 H18 CONECT C19 3 C20 O3 C17 CONECT O3 2 C19 HO3 CONECT C17 3 C19 C15 H17 CONECT C15 3 C17 C16 C13 CONECT C16 3 C18 C15 N2 CONECT N2 3 C16 C21 C14 CONECT C21 4 N2 H21 H21A H21B CONECT C14 3 N2 C1 C13 CONECT C1 3 C14 C2 H1 CONECT C13 3 C15 C14 C4 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 O2 C3 CONECT O2 1 C6 CONECT C3 3 C4 C6 C2 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 CL5 CONECT CL5 1 C8 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN3 1 N3 CONECT H18 1 C18 CONECT HO3 1 O3 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET 396 62 HETNAM 396 4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-py HETNAM 2 396 rrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamid HETNAM 3 396 e FORMUL 396 C28 H25 Cl1 N4 O4 RESIDUE 397 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O23 CONECT O10 2 C3 C11 CONECT C11 3 O10 C12 C13 CONECT C12 3 C4 C11 H12 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O24 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O23 2 C6 H23 CONECT O24 2 C16 H24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 O23 CONECT H24 1 O24 END HET 397 27 HETNAM 397 2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL FORMUL 397 C14 H10 O3 RESIDUE 398 94 CONECT O53 1 C42 CONECT C42 3 O53 N43 C1 CONECT N43 3 C42 C48 C44 CONECT C48 4 N43 C47 H481 H482 CONECT C47 3 C48 C49 C46 CONECT C49 3 C47 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C46 H52 CONECT C46 3 C47 C52 C45 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 N43 C45 H441 H442 CONECT C1 3 C42 C6 C2 CONECT C6 3 C1 N7 C5 CONECT N7 3 C6 N11 C8 CONECT N11 2 N7 C10 CONECT C10 3 N11 C12 C9 CONECT C12 3 C10 O22 N13 CONECT O22 1 C12 CONECT N13 3 C12 C18 C14 CONECT C18 4 N13 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C9 3 C10 CL23 C8 CONECT CL23 1 C9 CONECT C8 3 N7 C9 C24 CONECT C24 4 C8 H241 H242 H243 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C25 CONECT C2 3 C1 C3 H2 CONECT C25 3 C3 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 S28 H27 CONECT S28 4 N27 O29 O30 C31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C31 3 S28 C36 C32 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 C37 C34 CONECT C37 3 C35 C38 H37 CONECT C38 3 C37 I41 C39 CONECT I41 1 C38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C34 H40 CONECT C34 3 C35 C40 C33 CONECT C33 3 C34 C32 H33 CONECT C32 3 C31 C33 H32 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H4 1 C4 CONECT H27 1 N27 CONECT H36 1 C36 CONECT H32 1 C32 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H33 1 C33 END HET 398 94 HETNAM 398 N,N-dibutyl-4-chloranyl-1-[2-(3,4-dihydro-1H-isoquinoli HETNAM 2 398 n-2-ylcarbonyl)-4-[(7-iodanylnaphthalen-2-yl)sulfonylca HETNAM 3 398 rbamoyl]phenyl]-5-methyl-pyrazole-3-carboxamide FORMUL 398 C40 H41 Cl1 I1 N5 O5 S1 RESIDUE 39A 22 CONECT N6 3 C6 HN61 HN62 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C4 3 C5 N9 N3 CONECT N9 3 C4 C8 C9M CONECT C8 3 N7 N9 H8 CONECT C9M 4 N9 H9M1 H9M2 H9M3 CONECT N3 3 C4 C3M C2 CONECT C3M 4 N3 H3M1 H3M2 H3M3 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H9M3 1 C9M CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H2 1 C2 END HET 39A 22 HETSYN 39A 3,9-DIMETHYLADENINE HETNAM 39A 6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM FORMUL 39A C7 H10 N5 1+ RESIDUE 39B 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N2' CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4' CONECT C5 3 C4 C6 C5' CONECT C6 3 N1 C5 C6' CONECT N2' 3 C2 H2'1 H2'2 CONECT N4' 3 C4 H4'1 H4'2 CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C5' 4 C5 C1C H5'1 H5'2 CONECT B4 4 C1C B5 B10 HB4 CONECT B9 4 B10 B12 HB9 HB9A CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HB4 1 B4 CONECT HB5 1 B5 CONECT HB6 1 B6 CONECT HB7 1 B7 CONECT HB9 2 B8 B9 CONECT HB10 1 B10 CONECT H2C 1 C2C CONECT HB8 1 B8 CONECT HB9A 1 B9 CONECT HB11 1 B11 CONECT HB12 1 B12 END HET 39B 41 HETNAM 39B (S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL) HETNAM 2 39B -6-METHYLPYRIMIDINE FORMUL 39B C8 H20 B9 N4 RESIDUE 39C 32 CONECT N22 3 C8 H28 H2 CONECT C8 4 N22 C9 C7 H29 CONECT C9 3 C8 O20 C10 CONECT O20 1 C9 CONECT C10 4 C9 C11 C12 H32 CONECT C11 4 C10 H35 H36 H37 CONECT C12 4 C10 O13 H38 H39 CONECT O13 2 C12 H40 CONECT C7 4 C8 C6 H45 H46 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H47 CONECT C4 3 C5 C3 H48 CONECT C3 3 C4 C2 H49 CONECT C2 3 C3 C1 H50 CONECT C1 3 C6 C2 H51 CONECT H28 1 N22 CONECT H29 1 C8 CONECT H35 1 C11 CONECT H36 1 C11 CONECT H37 1 C11 CONECT H38 1 C12 CONECT H39 1 C12 CONECT H40 1 O13 CONECT H45 1 C7 CONECT H46 1 C7 CONECT H47 1 C5 CONECT H48 1 C4 CONECT H49 1 C3 CONECT H50 1 C2 CONECT H51 1 C1 CONECT H2 1 N22 CONECT H32 1 C10 END HET 39C 32 HETNAM 39C (2S,4R)-2-amino-5-hydroxy-4-methyl-1-phenylpentan-3-one FORMUL 39C C12 H17 N1 O2 RESIDUE 39D 64 CONECT C18 4 C17 C19 H46 H47 CONECT C17 4 C18 C15 C22 H45 CONECT C15 3 C17 N13 O16 CONECT C19 4 C18 C20 H49 H48 CONECT C20 4 C19 C21 C23 H50 CONECT C21 4 C20 C22 H51 H52 CONECT C22 4 C17 C21 H53 H54 CONECT C23 4 C20 N24 H55 H56 CONECT C11 3 C12 N7 N10 CONECT C12 4 C11 N13 C14 H41 CONECT C27 3 C26 C28 H60 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 H34 CONECT C3 3 C2 C4 H35 CONECT C4 3 C3 C5 H36 CONECT C5 3 C4 C6 H37 CONECT C6 3 C1 C5 H38 CONECT N7 2 C11 C8 CONECT C8 3 N7 C9 C25 CONECT C9 3 C8 N10 H39 CONECT N10 3 C11 C9 H40 CONECT N13 3 C15 C12 H42 CONECT C14 4 C12 C1 H43 H44 CONECT O16 1 C15 CONECT N24 3 C23 H57 H58 CONECT C25 3 C8 C26 C30 CONECT C26 3 C27 C25 H59 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H61 CONECT C30 3 C25 C29 H62 CONECT C31 3 C28 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 H64 H63 CONECT H46 1 C18 CONECT H47 1 C18 CONECT H45 1 C17 CONECT H49 1 C19 CONECT H48 1 C19 CONECT H50 1 C20 CONECT H51 1 C21 CONECT H52 1 C21 CONECT H53 1 C22 CONECT H54 1 C22 CONECT H55 1 C23 CONECT H56 1 C23 CONECT H41 1 C12 CONECT H60 1 C27 CONECT H34 1 C2 CONECT H35 1 C3 CONECT H36 1 C4 CONECT H37 1 C5 CONECT H38 1 C6 CONECT H39 1 C9 CONECT H40 1 N10 CONECT H42 1 N13 CONECT H43 1 C14 CONECT H44 1 C14 CONECT H57 1 N24 CONECT H58 1 N24 CONECT H59 1 C26 CONECT H61 1 C29 CONECT H62 1 C30 CONECT H64 1 N33 CONECT H63 1 N33 END HET 39D 64 HETNAM 39D 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbony HETNAM 2 39D l}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide FORMUL 39D C26 H31 N5 O2 RESIDUE 39E 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N2' CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4' CONECT C5 3 C4 C6 C5' CONECT C6 3 N1 C5 C6' CONECT N2' 3 C2 H2'1 HA2 CONECT N4' 3 C4 HA1 HB2 CONECT C6' 4 C6 HC1 HD2 HE3 CONECT C5' 4 C5 C1C HB1 HC2 CONECT B4 4 C1C B5 B10 HB4 CONECT B9 4 B10 B12 HB9 HB9A CONECT H2'1 1 N2' CONECT HA2 1 N2' CONECT HA1 1 N4' CONECT HB2 1 N4' CONECT HB1 1 C5' CONECT HC2 1 C5' CONECT HC1 1 C6' CONECT HD2 1 C6' CONECT HE3 1 C6' CONECT HB4 1 B4 CONECT HB5 1 B5 CONECT HB6 1 B6 CONECT HB7 1 B7 CONECT HB9 2 B8 B9 CONECT HB10 1 B10 CONECT H2C 1 C2C CONECT HB8 1 B8 CONECT HB9A 1 B9 CONECT HB11 1 B11 CONECT HB12 1 B12 END HET 39E 41 HETNAM 39E (R)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL) HETNAM 2 39E -6-METHYLPYRIMIDINE FORMUL 39E C8 H20 B9 N4 RESIDUE 39F 67 CONECT C13 3 C15 C10 N30 CONECT C18 4 C20 C22 H1 H2 CONECT C17 3 C22 N33 O34 CONECT C16 3 C26 N28 N30 CONECT C15 3 C13 N28 CL1 CONECT C19 4 C21 C22 H3 H4 CONECT C20 4 C18 H5 H6 H7 CONECT C21 4 C19 C23 H8 H9 CONECT C22 4 C18 C17 C19 H10 CONECT C23 4 C21 C25 H11 H12 CONECT C24 4 C11 C26 H13 H14 CONECT C11 3 C24 C6 C7 CONECT C12 3 C8 C9 N29 CONECT C1 3 C2 C3 H15 CONECT C2 3 C1 C6 H16 CONECT C3 3 C1 C7 H17 CONECT C4 3 C5 C9 H18 CONECT C5 3 C4 C10 H19 CONECT C6 3 C11 C2 H20 CONECT C7 3 C11 C3 H21 CONECT C8 3 C12 C10 H22 CONECT C9 3 C12 C4 C14 CONECT C10 3 C13 C5 C8 CONECT C14 3 C9 N27 N31 CONECT C25 4 C23 N32 H23 H24 CONECT C26 4 C16 C24 N33 H25 CONECT N27 3 C14 N29 H26 CONECT N28 3 C16 C15 H27 CONECT N29 2 C12 N27 CONECT N30 2 C13 C16 CONECT N31 3 C14 H29 H30 CONECT N32 3 C25 H31 H32 CONECT N33 3 C17 C26 H34 CONECT O34 1 C17 CONECT CL1 1 C15 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C19 CONECT H4 1 C19 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C1 CONECT H16 1 C2 CONECT H17 1 C3 CONECT H18 1 C4 CONECT H19 1 C5 CONECT H20 1 C6 CONECT H21 1 C7 CONECT H22 1 C8 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 N27 CONECT H27 1 N28 CONECT H29 1 N31 CONECT H30 1 N31 CONECT H31 1 N32 CONECT H32 1 N32 CONECT H34 1 N33 END HET 39F 67 HETNAM 39F (2S)-6-amino-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-c HETNAM 2 39F hloro-1H-imidazol-2-yl]-2-phenylethyl}-2-ethylhexanamid HETNAM 3 39F e FORMUL 39F C26 H32 Cl1 N7 O1 RESIDUE 39H 50 CONECT O16 1 C9 CONECT C9 3 O16 N10 C8 CONECT N10 3 C9 C17 N11 CONECT C17 4 N10 H1 H2 H3 CONECT N11 2 N10 C6 CONECT C8 3 C9 C15 C7 CONECT C15 3 C8 C14 H4 CONECT C14 3 C15 C13 H5 CONECT C13 3 C14 C12 H6 CONECT C12 3 C13 C7 H7 CONECT C7 3 C8 C12 C6 CONECT C6 3 N11 C7 C5 CONECT C5 4 C6 C1 H8 H9 CONECT C1 3 C5 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C23 H10 CONECT C23 3 N1 C18 C22 CONECT C18 3 C23 C19 H11 CONECT C22 3 C23 C21 H12 CONECT C21 3 C22 C26 C20 CONECT C26 3 C21 C30 C25 CONECT C30 4 C26 C29 H13 H14 CONECT C29 4 C30 C28 H15 H16 CONECT C28 4 C29 C27 H17 H18 CONECT C27 4 C28 C25 H19 H20 CONECT C25 3 C26 C27 O24 CONECT O24 2 C25 C20 CONECT C20 3 C21 O24 C19 CONECT C19 3 C18 C20 H21 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C15 CONECT H5 1 C14 CONECT H6 1 C13 CONECT H7 1 C12 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 N1 CONECT H11 1 C18 CONECT H12 1 C22 CONECT H13 1 C30 CONECT H14 1 C30 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C19 END HET 39H 50 HETSYN 39H D67 HETNAM 39H 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8, HETNAM 2 39H 9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide FORMUL 39H C23 H21 N3 O3 RESIDUE 39J 14 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 H1 CONECT C2 4 C1 C3 CL2 H2 CONECT O2 1 C1 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 H41C H42C H43C CONECT CL2 1 C2 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 END HET 39J 14 HETNAM 39J (2S)-2-chlorobutanoic acid FORMUL 39J C4 H7 Cl1 O2 RESIDUE 39K 58 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 H4 CONECT C3 4 C2 H5 H6 H7 CONECT C4 4 C2 N5 H8 H9 CONECT N5 3 C4 C6 S22 CONECT C6 4 N5 C7 H10 H11 CONECT C7 3 C6 C8 S11 CONECT C8 3 C7 C9 H12 CONECT C9 3 C8 C10 H13 CONECT C10 3 C9 S11 C12 CONECT S11 2 C7 C10 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 S18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT S18 4 C15 O19 O20 C21 CONECT O19 1 S18 CONECT O20 1 S18 CONECT C21 4 S18 H18 H19 H20 CONECT S22 4 N5 O23 O24 C25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT C25 4 S22 C26 H21 H22 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H23 CONECT C28 3 C27 C29 H24 CONECT C29 3 C28 C30 H25 CONECT C30 3 C29 C31 H26 CONECT C31 3 C26 C30 H27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 C31 END HET 39K 58 HETNAM 39K N-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thio HETNAM 2 39K phen-2-yl}methyl)-1-phenylmethanesulfonamide FORMUL 39K C23 H27 N1 O4 S3 RESIDUE 39N 66 CONECT C2A 4 C3A C1A O2A H1 CONECT C3A 4 C2A C4A O3A H2 CONECT C4A 4 C3A C5A O4A H3 CONECT C5A 4 C4A C6A O5A H4 CONECT C6A 4 C5A O6A H5 H6 CONECT C1A 4 C2A O1A O5A H7 CONECT O1A 2 C1A C3B CONECT O2A 2 C2A H8 CONECT O3A 2 C3A H9 CONECT O4A 2 C4A H10 CONECT O5A 2 C5A C1A CONECT O6A 2 C6A H11 CONECT C2B 4 C3B C1B O2B H12 CONECT C3B 4 O1A C2B C4B H13 CONECT C4B 4 C3B C5B O4B H14 CONECT C5B 4 C4B C6B O5B H15 CONECT C6B 4 C5B O6B H16 H17 CONECT C1B 4 C2B O1B O5B H18 CONECT O1B 2 C1B C3C CONECT O2B 2 C2B H19 CONECT O4B 2 C4B H20 CONECT O5B 2 C5B C1B CONECT O6B 2 C6B H21 CONECT C2C 4 C3C C1C O2C H22 CONECT C3C 4 O1B C2C C4C H23 CONECT C4C 4 C3C C5C O4C H24 CONECT C5C 4 C4C C6C O5C H25 CONECT C6C 4 C5C O6C H26 H27 CONECT C1C 4 C2C O1C O5C H28 CONECT O1C 2 C1C H29 CONECT O2C 2 C2C H30 CONECT O4C 2 C4C H31 CONECT O5C 2 C5C C1C CONECT O6C 2 C6C H32 CONECT H1 1 C2A CONECT H2 1 C3A CONECT H3 1 C4A CONECT H4 1 C5A CONECT H5 1 C6A CONECT H6 1 C6A CONECT H7 1 C1A CONECT H8 1 O2A CONECT H9 1 O3A CONECT H10 1 O4A CONECT H11 1 O6A CONECT H12 1 C2B CONECT H13 1 C3B CONECT H14 1 C4B CONECT H15 1 C5B CONECT H16 1 C6B CONECT H17 1 C6B CONECT H18 1 C1B CONECT H19 1 O2B CONECT H20 1 O4B CONECT H21 1 O6B CONECT H22 1 C2C CONECT H23 1 C3C CONECT H24 1 C4C CONECT H25 1 C5C CONECT H26 1 C6C CONECT H27 1 C6C CONECT H28 1 C1C CONECT H29 1 O1C CONECT H30 1 O2C CONECT H31 1 O4C CONECT H32 1 O6C END HET 39N 66 HETNAM 39N beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1-> HETNAM 2 39N 3)-beta-D-glucopyranose FORMUL 39N C18 H32 O16 RESIDUE 39O 27 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 3 CAA CAF CAI CONECT CAF 3 CAH CAK H4 CONECT CAK 3 CAF NAM CAL CONECT NAM 3 CAK CAB CAJ CONECT CAB 4 NAM H5 H6 H7 CONECT CAJ 3 NAM OAE NAN CONECT OAE 1 CAJ CONECT NAN 3 CAJ CAC CAL CONECT CAC 4 NAN H8 H9 H10 CONECT CAL 3 CAK NAN CAG CONECT CAG 3 CAL CAI H11 CONECT CAI 3 CAH CAG NAD CONECT NAD 3 CAI H12 H13 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAF CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 CAG CONECT H12 1 NAD CONECT H13 1 NAD END HET 39O 27 HETNAM 39O 5-amino-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-o HETNAM 2 39O ne FORMUL 39O C10 H13 N3 O1 RESIDUE 39P 55 CONECT N1 3 N2 C6 C9 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N17 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 C16 CONECT C8 3 C7 C9 C10 CONECT C9 3 N1 C8 H9 CONECT C10 3 C8 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C7 H16 H16A H16B CONECT N17 3 C5 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 C32 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C24 CONECT C23 3 C18 C22 H23 CONECT C24 3 C22 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 3 N26 N28 C31 CONECT N28 2 C27 O29 CONECT O29 2 N28 C30 CONECT C30 3 O29 C31 H30 CONECT C31 3 C27 C30 H31 CONECT C32 4 C19 H32 H32A H32B CONECT H3 1 C3 CONECT H9 1 C9 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN26 1 N26 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET 39P 55 HETNAM 39P 4-{[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]amino}-5- HETNAM 2 39P methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxam HETNAM 3 39P ide FORMUL 39P C22 H23 N7 O3 RESIDUE 39Q 84 CONECT C2 3 O3 C4 N1 CONECT O3 1 C2 CONECT C4 4 C2 N5 H2 H3 CONECT N5 3 C4 C10 C6 CONECT O8 2 C9 C7 CONECT C10 4 N5 C9 H8 H9 CONECT C6 4 N5 C7 H4 H5 CONECT C9 4 O8 C10 H14 H15 CONECT C7 4 O8 C6 H6 H7 CONECT N1 3 C2 C11 H1 CONECT C11 4 N1 C12 C13 H17 CONECT C12 4 C11 H18 H19 H20 CONECT C13 3 C11 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H21 CONECT C16 4 N15 C17 C26 H22 CONECT C17 4 C16 C18 H10 H11 CONECT C18 3 C17 C19 C25 CONECT C19 3 C18 C20 H27 CONECT C20 3 C19 C21 H12 CONECT C21 3 C20 O22 C24 CONECT O22 2 C21 C23 CONECT C23 4 O22 H24 H25 H26 CONECT C24 3 C21 C25 H13 CONECT C25 3 C18 C24 H23 CONECT C26 3 C16 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C31 C30 H29 CONECT C31 3 C29 O32 C37 CONECT O32 1 C31 CONECT C37 4 C31 C38 C39 H39 CONECT C38 4 C37 H40 H41 H42 CONECT C39 4 C37 O40 H43 H44 CONECT O40 2 C39 H45 CONECT C30 4 C29 C41 H30 H31 CONECT C41 3 C30 C42 C46 CONECT C42 3 C41 C43 H36 CONECT C43 3 C42 C44 H35 CONECT C44 3 C43 C45 H34 CONECT C45 3 C44 C46 H33 CONECT C46 3 C41 C45 H32 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H1 1 N1 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 N15 CONECT H22 1 C16 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H27 1 C19 CONECT H23 1 C25 CONECT H12 1 C20 CONECT H13 1 C24 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H40 1 C38 CONECT H41 1 C38 CONECT H42 1 C38 CONECT H43 1 C39 CONECT H44 1 C39 CONECT H45 1 O40 CONECT H30 1 C30 CONECT H31 1 C30 CONECT H36 1 C42 CONECT H35 1 C43 CONECT H34 1 C44 CONECT H33 1 C45 CONECT H32 1 C46 CONECT H39 1 C37 END HET 39Q 84 HETNAM 39Q N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-5-hydroxy- HETNAM 2 39Q 4-methyl-3-oxo-1-phenylpentan-2-yl]-O-methyl-L-tyrosina HETNAM 3 39Q mide FORMUL 39Q C31 H42 N4 O7 RESIDUE 39R 30 CONECT CAJ 3 CAN CAP H1 CONECT CAN 3 CAJ NAA CAF CONECT NAA 3 CAN H2 H3 CONECT CAF 3 CAN CAE H4 CONECT CAE 3 CAF CAI H5 CONECT CAI 3 CAE CAP H6 CONECT CAP 3 CAJ CAI CAQ CONECT CAQ 3 CAP NAL NAK CONECT NAL 3 CAQ CAR H7 CONECT NAK 2 CAQ NAM CONECT NAM 2 NAK CAR CONECT CAR 3 NAL NAM CAO CONECT CAO 3 CAR CAG CAH CONECT CAG 3 CAO CAC H8 CONECT CAC 3 CAG CAB H9 CONECT CAB 3 CAC CAD H10 CONECT CAD 3 CAB CAH H11 CONECT CAH 3 CAO CAD H12 CONECT H1 1 CAJ CONECT H2 1 NAA CONECT H3 1 NAA CONECT H4 1 CAF CONECT H5 1 CAE CONECT H6 1 CAI CONECT H7 1 NAL CONECT H8 1 CAG CONECT H9 1 CAC CONECT H10 1 CAB CONECT H11 1 CAD CONECT H12 1 CAH END HET 39R 30 HETNAM 39R 3-(5-phenyl-4H-1,2,4-triazol-3-yl)aniline FORMUL 39R C14 H12 N4 RESIDUE 39S 87 CONECT N7 2 C23 C20 CONECT C23 3 N7 N6 N5 CONECT N6 3 C23 H1 H2 CONECT N5 3 C23 C22 H39 CONECT C22 3 N5 O5 C21 CONECT O5 1 C22 CONECT C21 3 C22 N8 C20 CONECT N8 3 C21 C18 H4 CONECT C18 4 N8 C19 C17 H6 CONECT C19 4 C18 N4 H7 H8 CONECT N4 3 C19 C20 H9 CONECT C20 3 N7 C21 N4 CONECT C17 4 C18 N3 H10 H11 CONECT N3 3 C17 C16 H12 CONECT C13 3 C26 C14 C12 CONECT C26 3 C13 C25 H13 CONECT C25 3 C26 C16 H14 CONECT C16 3 N3 C25 C15 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H16 CONECT C12 3 C13 O4 N2 CONECT O4 1 C12 CONECT N2 3 C12 C11 H17 CONECT C11 4 N2 C27 C10 H18 CONECT C27 3 C11 O7 O6 CONECT O7 1 C27 CONECT C10 4 C11 C9 H19 H20 CONECT C9 4 C10 C8 H21 H22 CONECT C8 3 C9 O3 N1 CONECT O3 1 C8 CONECT O6 2 C27 H23 CONECT N1 3 C8 C7 H24 CONECT C7 4 N1 C28 C6 H25 CONECT C28 3 C7 O8 O9 CONECT O8 1 C28 CONECT C6 4 C7 C5 H26 H27 CONECT C5 4 C6 C4 H28 H29 CONECT C4 3 C5 O2 N CONECT O2 1 C4 CONECT O9 2 C28 H30 CONECT N 3 C4 C H31 CONECT C 4 N C29 C1 H32 CONECT C29 3 C O11 O10 CONECT O11 1 C29 CONECT C1 4 C C2 H33 H34 CONECT C2 4 C1 C3 H35 H36 CONECT C3 3 C2 O O1 CONECT O 1 C3 CONECT O1 2 C3 H37 CONECT O10 2 C29 H38 CONECT H1 1 N6 CONECT H2 1 N6 CONECT H4 1 N8 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 N4 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 N3 CONECT H13 1 C26 CONECT H14 1 C25 CONECT H15 1 C15 CONECT H16 1 C14 CONECT H39 1 N5 CONECT H17 1 N2 CONECT H18 1 C11 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C9 CONECT H22 1 C9 CONECT H23 1 O6 CONECT H24 1 N1 CONECT H25 1 C7 CONECT H26 1 C6 CONECT H27 1 C6 CONECT H28 1 C5 CONECT H29 1 C5 CONECT H30 1 O9 CONECT H31 1 N CONECT H32 1 C CONECT H33 1 C1 CONECT H34 1 C1 CONECT H35 1 C2 CONECT H36 1 C2 CONECT H37 1 O1 CONECT H38 1 O10 END HET 39S 87 HETNAM 39S N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridi HETNAM 2 39S n-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-gamma-g HETNAM 3 39S lutamyl-L-glutamic acid FORMUL 39S C29 H37 N9 O12 RESIDUE 39U 27 CONECT C13 4 C09 H1 H2 H3 CONECT C01 3 C02 S04 C06 CONECT C02 3 C01 N03 C08 CONECT N03 2 C02 C05 CONECT S04 2 C01 C05 CONECT C05 3 N03 S04 N11 CONECT C06 3 C01 N07 O10 CONECT N07 3 C06 C12 H4 CONECT C08 4 C02 C09 H5 H6 CONECT C09 4 C13 C08 C12 C14 CONECT O10 1 C06 CONECT N11 3 C05 H7 H8 CONECT C12 4 N07 C09 H9 H10 CONECT C14 4 C09 H11 H12 H13 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 N07 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 N11 CONECT H8 1 N11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 END HET 39U 27 HETNAM 39U 2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazol HETNAM 2 39U o[5,4-c]azepin-4-one FORMUL 39U C9 H13 N3 O1 S1 RESIDUE 39V 86 CONECT C59 4 C58 H4 H5 H6 CONECT C58 3 C59 C57 C50 CONECT C57 3 C58 C56 C52 CONECT C56 3 C57 C55 H7 CONECT C55 3 C56 C54 H8 CONECT C54 3 C55 C53 H9 CONECT C53 3 C54 C52 H10 CONECT C52 3 C57 C53 C51 CONECT C51 4 C52 C50 H11 H12 CONECT C50 3 C58 C51 C2 CONECT C2 3 C50 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C11 H1 CONECT C11 4 N1 C12 C13 H13 CONECT C12 4 C11 H14 H15 H16 CONECT C13 3 C11 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H17 CONECT C16 4 N15 C26 C17 H18 CONECT C26 3 C16 O27 N28 CONECT O27 1 C26 CONECT C17 4 C16 C66 H2 H3 CONECT C66 3 C17 C65 C67 CONECT C65 3 C66 N69 H24 CONECT C67 3 C66 C68 C63 CONECT N69 3 C65 C68 H34 CONECT C68 3 C67 N69 C60 CONECT C63 3 C67 C62 H19 CONECT C60 3 C68 C61 H23 CONECT C62 3 C63 C61 H20 CONECT C61 3 C60 C62 H22 CONECT N28 3 C26 C29 H25 CONECT C29 4 N28 C31 C30 H26 CONECT C31 3 C29 O32 C37 CONECT O32 1 C31 CONECT C37 4 C31 C38 C39 H36 CONECT C38 4 C37 H37 H38 H39 CONECT C39 4 C37 O40 H40 H41 CONECT O40 2 C39 H42 CONECT C30 4 C29 C41 H27 H28 CONECT C41 3 C30 C42 C46 CONECT C42 3 C41 C43 H33 CONECT C43 3 C42 C44 H32 CONECT C44 3 C43 C45 H31 CONECT C45 3 C44 C46 H30 CONECT C46 3 C41 C45 H29 CONECT H4 1 C59 CONECT H5 1 C59 CONECT H6 1 C59 CONECT H7 1 C56 CONECT H8 1 C55 CONECT H9 1 C54 CONECT H10 1 C53 CONECT H11 1 C51 CONECT H12 1 C51 CONECT H1 1 N1 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 N15 CONECT H18 1 C16 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H24 1 C65 CONECT H34 1 N69 CONECT H19 1 C63 CONECT H23 1 C60 CONECT H20 1 C62 CONECT H22 1 C61 CONECT H25 1 N28 CONECT H26 1 C29 CONECT H37 1 C38 CONECT H38 1 C38 CONECT H39 1 C38 CONECT H40 1 C39 CONECT H41 1 C39 CONECT H42 1 O40 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H33 1 C42 CONECT H32 1 C43 CONECT H31 1 C44 CONECT H30 1 C45 CONECT H29 1 C46 CONECT H36 1 C37 END HET 39V 86 HETNAM 39V N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R HETNAM 2 39V )-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-trypt HETNAM 3 39V ophanamide FORMUL 39V C37 H40 N4 O5 RESIDUE 39X 44 CONECT O3 2 C21 H16 CONECT C21 3 O3 O2 C20 CONECT O2 1 C21 CONECT C20 4 C21 C12 N1 H15 CONECT C12 4 C20 C13 H9 H10 CONECT C13 3 C12 N3 N2 CONECT N3 2 C13 C15 CONECT C15 3 N3 C19 C14 CONECT C19 3 C15 C18 H14 CONECT C18 3 C19 C17 H13 CONECT C17 3 C18 F1 C16 CONECT F1 1 C17 CONECT C16 3 C17 C14 H12 CONECT C14 3 C15 C16 N2 CONECT N2 3 C13 C14 H11 CONECT N1 3 C20 C1 H1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H4 CONECT C6 3 C7 C5 H3 CONECT C5 3 C6 C11 C4 CONECT C11 3 C5 C10 H8 CONECT C10 3 C11 C9 H7 CONECT C9 3 C10 C8 H6 CONECT C8 3 C9 C4 H5 CONECT C4 3 C5 C8 C3 CONECT C3 3 C2 C4 H2 CONECT H16 1 O3 CONECT H15 1 C20 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H14 1 C19 CONECT H13 1 C18 CONECT H12 1 C16 CONECT H11 1 N2 CONECT H1 1 N1 CONECT H4 1 C7 CONECT H3 1 C6 CONECT H8 1 C11 CONECT H7 1 C10 CONECT H6 1 C9 CONECT H5 1 C8 CONECT H2 1 C3 END HET 39X 44 HETNAM 39X 3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcar HETNAM 2 39X bonyl)-D-alanine FORMUL 39X C21 H16 F1 N3 O3 RESIDUE 39Y 24 CONECT O 1 C8 CONECT C8 3 O C9 OXT CONECT C9 3 C8 C10 H14 CONECT C10 3 C9 C11 H15 CONECT C11 4 C10 C12 H16 H17 CONECT C12 4 C11 C13 C14 H18 CONECT C13 4 C12 H21 H19 H20 CONECT C14 4 C12 C15 H23 H22 CONECT C15 4 C14 H26 H24 H25 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H21 1 C13 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H23 1 C14 CONECT H22 1 C14 CONECT H26 1 C15 CONECT H24 1 C15 CONECT H25 1 C15 CONECT OXT 2 C8 HXT CONECT HXT 1 OXT END HET 39Y 24 HETNAM 39Y (2E,5S)-5-methylhept-2-enoic acid FORMUL 39Y C8 H14 O2 RESIDUE 39Z 30 CONECT C3 3 C5 O4 N1 CONECT C5 3 C3 C7 C19 CONECT C6 3 C7 C11 N1 CONECT C7 3 C5 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C19 4 C5 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 3 C19 C26 N22 CONECT O4 1 C3 CONECT N1 2 C3 C6 CONECT O12 2 C9 HO12 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 N22 H24 CONECT N22 3 C21 C24 HN22 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO12 1 O12 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT HN22 1 N22 END HET 39Z 30 HETNAM 39Z 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-O HETNAM 2 39Z NE FORMUL 39Z C14 H12 N2 O2 RESIDUE 3A0 23 CONECT N3 3 C21 C37 H2 CONECT O4 1 C22 CONECT C21 4 N3 C22 C33 H3 CONECT C22 3 O4 C21 OXT CONECT C33 4 C21 C34 H41 H42 CONECT C34 4 C33 C35 C36 H7 CONECT C35 4 C34 H44 H43 H45 CONECT C36 4 C34 C37 H46 H47 CONECT C37 4 N3 C36 H48 H49 CONECT H3 1 C21 CONECT H41 1 C33 CONECT H42 1 C33 CONECT H7 1 C34 CONECT H44 1 C35 CONECT H43 1 C35 CONECT H45 1 C35 CONECT H46 1 C36 CONECT H47 1 C36 CONECT H48 1 C37 CONECT H49 1 C37 CONECT H2 1 N3 CONECT OXT 2 C22 HXT CONECT HXT 1 OXT END HET 3A0 23 HETNAM 3A0 (2S,4S)-4-methylpiperidine-2-carboxylic acid FORMUL 3A0 C7 H13 N1 O2 RESIDUE 3A1 83 CONECT C11 3 C7 O12 N13 CONECT C7 4 C11 C1 H7 H7A CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O12 1 C11 CONECT N13 3 C11 C15 HN13 CONECT C15 4 N13 C16 P33 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT P33 4 C15 O36 C37 OP3 CONECT O36 2 P33 HO36 CONECT C37 4 P33 C39 H37 H37A CONECT C39 4 C37 C40 C45 H39 CONECT C40 4 C39 H40 H40A H40B CONECT C45 3 C39 O46 N48 CONECT O46 1 C45 CONECT OP3 1 P33 CONECT N48 3 C45 C50 HN48 CONECT C50 4 N48 C67 C52 H50 CONECT C67 3 C50 O68 N70 CONECT O68 1 C67 CONECT C52 4 C50 C53 H52 H52A CONECT C53 4 C52 C54 H53 H53A CONECT C54 4 C53 C55 H54 H54A CONECT C55 4 C54 N56 H55 H33 CONECT N56 3 C55 HN56 H35 CONECT N70 3 C67 C72 HN70 CONECT C72 4 N70 C79 C74 H72 CONECT C79 3 C72 O81 O80 CONECT O81 1 C79 CONECT O80 2 C79 HO80 CONECT C74 4 C72 O75 H74 H74A CONECT O75 2 C74 HO75 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO36 1 O36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT HN48 1 N48 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H33 1 C55 CONECT HN56 1 N56 CONECT H35 1 N56 CONECT HN70 1 N70 CONECT H72 1 C72 CONECT HO80 1 O80 CONECT H74 1 C74 CONECT H74A 1 C74 CONECT HO75 1 O75 END HET 3A1 83 HETNAM 3A1 N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phenyl-1-[(phenylacety HETNAM 2 3A1 l)amino]ethyl}phosphoryl]-2-methylpropanoyl}-L-lysyl-D- HETNAM 3 3A1 serine FORMUL 3A1 C29 H41 N4 O8 P1 RESIDUE 3A2 87 CONECT N1 3 C2 HN1 H43 CONECT C2 4 N1 C3 H2 H44 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 C9 CONECT C6 4 N5 C10 C7 H6 CONECT C10 3 C6 O11 N12 CONECT O11 1 C10 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 N5 C8 H9 H9A CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 C14 P21 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT P21 4 C13 O22 O23 C24 CONECT O22 2 P21 HO22 CONECT O23 1 P21 CONECT C24 4 P21 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 C32 CONECT C29 4 N28 C33 C30 H29 CONECT C33 3 C29 O34 N35 CONECT O34 1 C33 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 N28 C31 H32 H32A CONECT N35 3 C33 C36 HN35 CONECT C36 4 N35 C41 C37 H36 CONECT C41 3 C36 O43 O42 CONECT O43 1 C41 CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 H40 H40A H40B CONECT O42 2 C41 HO42 CONECT HN1 1 N1 CONECT H43 1 N1 CONECT H2 1 C2 CONECT H44 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO22 1 O22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT HO42 1 O42 END HET 3A2 87 HETNAM 3A2 1-{3-[(R)-{(1R)-1-[(glycyl-L-prolyl)amino]-2-phenylethy HETNAM 2 3A2 l}(hydroxy)phosphoryl]propanoyl}-L-prolyl-D-norleucine FORMUL 3A2 C29 H44 N5 O8 P1 RESIDUE 3A3 38 CONECT O24 2 C11 H24 CONECT C11 3 O24 O14 C19 CONECT O14 1 C11 CONECT C19 4 C11 O17 H191 H192 CONECT O17 2 C19 C15 CONECT C15 3 O17 C10 C22 CONECT C10 3 C15 C3 H10 CONECT C22 3 C15 C8 H22 CONECT C8 3 C22 C4 H8 CONECT C4 3 C8 C3 C5 CONECT C3 3 C10 C4 C1 CONECT C1 3 C3 N6 C2 CONECT N6 2 C1 O23 CONECT O23 2 N6 H23 CONECT C2 3 C1 C9 C5 CONECT C9 3 C2 C16 H9 CONECT C5 3 C4 C2 C7 CONECT C7 3 C5 C21 H7 CONECT C21 3 C7 C16 H21 CONECT C16 3 C9 C21 O18 CONECT O18 2 C16 C20 CONECT C20 4 O18 C12 H201 H202 CONECT C12 3 C20 O25 O13 CONECT O25 2 C12 H25 CONECT O13 1 C12 CONECT H24 1 O24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H10 1 C10 CONECT H22 1 C22 CONECT H8 1 C8 CONECT H23 1 O23 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H21 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 O25 END HET 3A3 38 HETNAM 3A3 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}D HETNAM 2 3A3 IACETIC ACID FORMUL 3A3 C17 H13 N1 O7 RESIDUE 3A4 69 CONECT O1 1 C24 CONECT C24 3 O1 C23 H1 CONECT C23 4 C24 C25 N1 H2 CONECT C25 4 C23 C26 H3 H4 CONECT C26 3 C25 N3 C27 CONECT N3 3 C26 C28 H5 CONECT C28 3 N3 N2 H6 CONECT N2 2 C28 C27 CONECT C27 3 C26 N2 H8 CONECT N1 3 C23 C22 H9 CONECT C22 4 N1 C21 H11 H12 CONECT C21 4 C22 C20 N H13 CONECT C20 4 C21 C19 H14 H15 CONECT C19 4 C20 C18 C14 H16 CONECT C18 4 C19 C17 H17 H18 CONECT C17 4 C18 C16 H19 H20 CONECT C16 4 C17 C15 H21 H22 CONECT C15 4 C16 C14 H23 H24 CONECT C14 4 C19 C15 C13 H25 CONECT C13 4 C14 N H26 H27 CONECT N 3 C21 C13 C CONECT C 3 N O C1 CONECT O 1 C CONECT C1 3 C C12 C2 CONECT C12 3 C1 C11 H28 CONECT C11 3 C12 C4 H29 CONECT C4 3 C11 C3 C5 CONECT C3 3 C4 C2 H30 CONECT C2 3 C1 C3 H31 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C9 H32 CONECT C9 3 C10 C8 H33 CONECT C8 3 C9 C7 H34 CONECT C7 3 C8 C6 H35 CONECT C6 3 C5 C7 H36 CONECT H1 1 C24 CONECT H2 1 C23 CONECT H3 1 C25 CONECT H4 1 C25 CONECT H5 1 N3 CONECT H6 1 C28 CONECT H8 1 C27 CONECT H9 1 N1 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C21 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C19 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C14 CONECT H26 1 C13 CONECT H27 1 C13 CONECT H28 1 C12 CONECT H29 1 C11 CONECT H30 1 C3 CONECT H31 1 C2 CONECT H32 1 C10 CONECT H33 1 C9 CONECT H34 1 C8 CONECT H35 1 C7 CONECT H36 1 C6 END HET 3A4 69 HETNAM 3A4 (2S)-2-({[(3S,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahyd HETNAM 2 3A4 roisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)pr HETNAM 3 3A4 opanal FORMUL 3A4 C29 H34 N4 O2 RESIDUE 3A5 26 CONECT CA 3 CB C N CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H22 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 N C4 H3 CONECT N 2 CA C3 CONECT C4 3 C3 O4 O45 CONECT O4 1 C4 CONECT O45 2 C4 C5 CONECT C5 4 O45 H51 H52 H53 CONECT OXT 2 C HXO CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXO 1 OXT CONECT H22 1 O2 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET 3A5 26 HETNAM 3A5 (2Z,4S)-3-AZA-5-CARBOXYL-2-METHYL-4(METHYLCARBOXY)PENT- HETNAM 2 3A5 2-ENOYL FORMUL 3A5 C8 H11 N1 O6 RESIDUE 3A6 51 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 H6 CONECT N7 2 C2 C6 CONECT C8 3 C4 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C11 C15 N23 CONECT C15 3 C14 C16 N32 CONECT C16 3 C15 C17 C25 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 F24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 N23 CONECT N23 2 C14 C22 CONECT F24 1 C19 CONECT C25 3 C16 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 S28 H27 CONECT S28 4 N27 O29 O30 C31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C31 4 S28 H311 H312 H313 CONECT N32 3 C15 H321 H322 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H27 1 N27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET 3A6 51 HETNAM 3A6 3-AMINO-6-FLUORO-2-[4-(2-METHYLPYRIDIN-4-YL)PHENYL]-N-( HETNAM 2 3A6 METHYLSULFONYL)QUINOLINE-4-CARBOXAMIDE FORMUL 3A6 C23 H19 F1 N4 O3 S1 RESIDUE 3A7 59 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 BR CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT C7 4 C8 N H5 H6 CONECT O1 1 C18 CONECT C18 3 O1 C17 H7 CONECT C17 4 C18 C19 N1 H8 CONECT C19 4 C17 C20 H9 H10 CONECT C20 3 C19 N3 C21 CONECT N3 3 C20 C22 H11 CONECT C22 3 N3 N2 H12 CONECT N2 2 C22 C21 CONECT C21 3 C20 N2 H14 CONECT N1 3 C17 C16 H15 CONECT C16 4 N1 C15 H17 H18 CONECT C15 4 C16 C14 N H19 CONECT C14 4 C15 C13 H20 H21 CONECT C13 4 C14 C12 C8 H22 CONECT C12 4 C13 C11 H23 H24 CONECT C11 4 C12 C10 H25 H26 CONECT C10 4 C11 C9 H27 H28 CONECT C9 4 C10 C8 H29 H30 CONECT C8 4 C7 C13 C9 H31 CONECT N 3 C7 C15 C CONECT C 3 C1 N O CONECT O 1 C CONECT BR 1 C4 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C18 CONECT H8 1 C17 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 N3 CONECT H12 1 C22 CONECT H14 1 C21 CONECT H15 1 N1 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C15 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C13 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C11 CONECT H26 1 C11 CONECT H27 1 C10 CONECT H28 1 C10 CONECT H29 1 C9 CONECT H30 1 C9 CONECT H31 1 C8 END HET 3A7 59 HETNAM 3A7 (2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoqu HETNAM 2 3A7 inolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal FORMUL 3A7 C23 H29 Br1 N4 O2 RESIDUE 3A8 35 CONECT CAJ 3 CAH CAR H1 CONECT CAH 3 CAJ CAP H2 CONECT CAP 3 CAH OAB CAI CONECT OAB 2 CAP H3 CONECT CAI 3 CAP CAK H4 CONECT CAK 3 CAI CAR H5 CONECT CAR 3 CAJ CAK CAV CONECT CAV 4 CAR CAU NAM H6 CONECT CAU 3 CAV CAT CAS CONECT NAM 3 CAV CAO H7 CONECT CAO 3 NAM OAA CAT CONECT OAA 1 CAO CONECT CAT 3 CAU CAO NAN CONECT NAN 3 CAT NAL H8 CONECT NAL 2 NAN CAS CONECT CAS 3 CAU NAL CAQ CONECT CAQ 3 CAS CAF CAG CONECT CAF 3 CAQ CAD H9 CONECT CAD 3 CAF CAC H10 CONECT CAC 3 CAD CAE H11 CONECT CAE 3 CAC CAG H12 CONECT CAG 3 CAQ CAE H13 CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 OAB CONECT H4 1 CAI CONECT H5 1 CAK CONECT H6 1 CAV CONECT H7 1 NAM CONECT H8 1 NAN CONECT H9 1 CAF CONECT H10 1 CAD CONECT H11 1 CAC CONECT H12 1 CAE CONECT H13 1 CAG END HET 3A8 35 HETNAM 3A8 (4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3, HETNAM 2 3A8 4-c]pyrazol-6(1H)-one FORMUL 3A8 C17 H13 N3 O2 RESIDUE 3A9 20 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C9 CONECT O2 1 C1 CONECT C3 3 C2 C4 H3 CONECT O3 2 C5 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 O3 C4 C8 CONECT C6 4 O3 C7 H6A H6B CONECT C7 4 C6 C8 H7A H7B CONECT C8 3 C5 C7 C9 CONECT C9 3 C2 C8 H9 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 END HET 3A9 20 HETNAM 3A9 2,3-dihydro-1-benzofuran-5-carboxylic acid FORMUL 3A9 C9 H8 O3 RESIDUE 3AA 75 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 2 PA HA1 CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5'1 H5'2 CONECT C4B 4 C5B O4B C3B H'4 CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H'1 CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8 CONECT C2B 4 C1B O2B C3B H'2 CONECT O2B 2 C2B P2B CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B H0P2 CONECT O3X 2 P2B H0P3 CONECT C3B 4 C4B C2B O3B H'3 CONECT O3B 2 C3B HA3' CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HN1 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H15' H25' CONECT C4D 4 C5D O4D C3D HC4' CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3' CONECT O3D 2 C3D HO3' CONECT C2D 4 C3D O2D C1D H2' CONECT O2D 2 C2D HO2' CONECT C1D 4 O4D C2D N1N H1' CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N HC2 CONECT C4N 3 C5N C3N HC4 CONECT C5N 3 C4N C6N HC5 CONECT C6N 3 N1N C5N HC6 CONECT C3N 3 C2N C4N N7N CONECT N7N 3 C3N HN71 HN72 CONECT HA1 1 O1A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H'4 1 C4B CONECT H'1 1 C1B CONECT H2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H'2 1 C2B CONECT H0P2 1 O2X CONECT H0P3 1 O3X CONECT H'3 1 C3B CONECT HA3' 1 O3B CONECT HN1 1 O2N CONECT H15' 1 C5D CONECT H25' 1 C5D CONECT HC4' 1 C4D CONECT H3' 1 C3D CONECT HO3' 1 O3D CONECT H2' 1 C2D CONECT HO2' 1 O2D CONECT H1' 1 C1D CONECT HC2 1 C2N CONECT HC4 1 C4N CONECT HC5 1 C5N CONECT HC6 1 C6N CONECT HN71 1 N7N CONECT HN72 1 N7N END HET 3AA 75 HETSYN 3AA ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 2'-(DIHYDROGEN P HETSYN 2 3AA HOSPHATE)ESTER WITH 3-(AMINO)-1-BETA-D-RIBOFURANOSYLPYR HETSYN 3 3AA IDINIUM INNER SALT HETNAM 3AA 3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE FORMUL 3AA C20 H29 N7 O16 P3 1+ RESIDUE 3AB 18 CONECT N3 3 C3 HN3 HN3A CONECT C3 3 N3 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C1' CONECT C1' 3 C1 O1' N1' CONECT O1' 1 C1' CONECT N1' 3 C1' HN1' HN1A CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1' 1 N1' CONECT HN1A 1 N1' END HET 3AB 18 HETNAM 3AB 3-aminobenzamide FORMUL 3AB C7 H8 N2 O1 RESIDUE 3AC 37 CONECT O11 2 C11 C21 CONECT C11 3 O11 C12 C16 CONECT C12 3 C11 I12 C13 CONECT I12 1 C12 CONECT C13 3 C12 O13 N14 CONECT O13 1 C13 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C51 C16 CONECT C51 4 C15 H511 H512 H513 CONECT C16 3 C11 C15 C61 CONECT C61 4 C16 C62 H611 H612 CONECT C62 4 C61 H621 H622 H623 CONECT C21 3 O11 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT N29 1 C29 CONECT C29 2 C28 N29 CONECT H14 1 N14 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 3AC 37 HETNAM 3AC (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPY HETNAM 2 3AC RIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE FORMUL 3AC C17 H15 I1 N2 O2 RESIDUE 3AD 31 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 3AD 31 HETNAM 3AD 3'-DEOXYADENOSINE FORMUL 3AD C10 H13 N5 O3 RESIDUE 3AF 73 CONECT C1 4 C2 H34 H35 H36 CONECT C2 4 C1 C3 H37 H38 CONECT C3 4 C2 C4 H40 H39 CONECT C4 4 C3 C5 N6 H41 CONECT C5 4 C4 H43 H42 H44 CONECT N6 3 C4 C7 H45 CONECT C7 4 N6 N8 C9 H7 CONECT N8 3 C7 H47 H46 CONECT C9 3 C7 C12 C10 CONECT C12 3 C9 C13 H50 CONECT C13 3 C12 C14 H51 CONECT C10 3 C9 C11 H48 CONECT C11 3 C10 C14 H49 CONECT C14 3 C13 C11 C15 CONECT C15 3 C14 O18 C16 CONECT O18 2 C15 C19 CONECT C16 3 C15 C17 H52 CONECT C17 3 C16 C19 H53 CONECT C19 3 O18 C17 C20 CONECT C20 3 C19 C23 C21 CONECT C23 3 C20 C24 H56 CONECT C24 3 C23 C25 H57 CONECT C21 3 C20 C22 H54 CONECT C22 3 C21 C25 H55 CONECT C25 3 C24 C22 C26 CONECT C26 4 C25 N27 N28 H26 CONECT N27 3 C26 H59 H58 CONECT N28 3 C26 C29 H60 CONECT C29 4 N28 C30 C31 H61 CONECT C30 4 C29 H63 H62 H64 CONECT C31 4 C29 C32 H66 H65 CONECT C32 4 C31 C33 H68 H67 CONECT C33 4 C32 H71 H69 H70 CONECT H34 1 C1 CONECT H35 1 C1 CONECT H36 1 C1 CONECT H37 1 C2 CONECT H38 1 C2 CONECT H40 1 C3 CONECT H39 1 C3 CONECT H41 1 C4 CONECT H43 1 C5 CONECT H42 1 C5 CONECT H44 1 C5 CONECT H45 1 N6 CONECT H7 1 C7 CONECT H47 1 N8 CONECT H46 1 N8 CONECT H50 1 C12 CONECT H51 1 C13 CONECT H48 1 C10 CONECT H49 1 C11 CONECT H52 1 C16 CONECT H53 1 C17 CONECT H56 1 C23 CONECT H57 1 C24 CONECT H54 1 C21 CONECT H55 1 C22 CONECT H26 1 C26 CONECT H59 1 N27 CONECT H58 1 N27 CONECT H60 1 N28 CONECT H61 1 C29 CONECT H63 1 C30 CONECT H62 1 C30 CONECT H64 1 C30 CONECT H66 1 C31 CONECT H65 1 C31 CONECT H68 1 C32 CONECT H67 1 C32 CONECT H71 1 C33 CONECT H69 1 C33 CONECT H70 1 C33 END HET 3AF 73 HETNAM 3AF 2,5-BIS{[4-(2-PENTYL)DIAMINOMETHYL]PHENYL}FURAN FORMUL 3AF C28 H40 N4 O1 RESIDUE 3AG 37 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 HC31 HC32 HC33 CONECT C4 3 C2 C5 HC4 CONECT O1 1 P1 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 N1 HC61 HC62 CONECT N1 3 C6 C7 C9 CONECT C7 4 N1 C8 HC71 HC72 CONECT C8 4 C7 O2 HC81 HC82 CONECT C9 4 N1 HC91 HC92 HC93 CONECT O2 2 C8 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 P2 CONECT O4 1 P1 CONECT P2 4 O3 O5 O6 O7 CONECT O5 1 P2 CONECT O6 1 P2 CONECT O7 1 P2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT HC4 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 END HET 3AG 37 HETSYN 3AG 3-AZA-2,3-DIHYDROGERANYL DIPHOSPHATE HETNAM 3AG 2-[METHYL-(4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHA HETNAM 2 3AG TE FORMUL 3AG C9 H18 N1 O7 P2 3- RESIDUE 3AH 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 C5 CONECT C 3 CA O OXT CONECT O 1 C CONECT N1 3 N2 C5 HN1 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 N3A CONECT N4 2 C3 C5 CONECT C5 3 NE2 N1 N4 CONECT N3A 3 C3 HN31 HN32 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HN1 1 N1 CONECT HN31 1 N3A CONECT HN32 1 N3A CONECT HXT 1 OXT END HET 3AH 28 HETNAM 3AH [HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE FORMUL 3AH C8 H11 N7 O2 RESIDUE 3AI 70 CONECT O 1 C1 CONECT C1 3 O CA1 N2 CONECT N1 3 CA1 C HN1 CONECT SD 2 CE CG1 CONECT CE 4 SD HE HEA HEB CONECT CA1 4 C1 N1 CB1 HA1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CG1 4 SD CB1 HG1 HG1A CONECT C 4 N1 CA H HA CONECT N 3 CA HN HNA CONECT CA 4 C N CB HAA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O1 N3 CONECT O1 1 C2 CONECT CB2 4 CA2 HB2 HB2A HB2B CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 3 CA3 O2 OXT CONECT O2 1 C3 CONECT CB3 4 CA3 CG2 CG3 HB3 CONECT CG2 4 CB3 CD3 HG2 HG2A CONECT CG3 4 CB3 HG3 HG3A HG3B CONECT CD3 4 CG2 HD3 HD3A HD3B CONECT OXT 2 C3 H38 CONECT HN1 1 N1 CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB2B 1 CB2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG3 1 CG3 CONECT HG3A 1 CG3 CONECT HG3B 1 CG3 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HD3B 1 CD3 CONECT H38 1 OXT END HET 3AI 70 HETNAM 3AI N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L- HETNAM 2 3AI isoleucine FORMUL 3AI C23 H38 N4 O4 S1 RESIDUE 3AJ 86 CONECT N32 1 C29 CONECT C29 2 N32 C28 CONECT C28 4 C29 C31 C30 C27 CONECT C31 4 C28 C30 H1 H2 CONECT C30 4 C28 C31 H3 H4 CONECT C27 4 C28 O25 H5 H6 CONECT O25 2 C27 C19 CONECT C19 4 O25 C18 C20 H7 CONECT C18 4 C19 O24 C17 H8 CONECT O24 2 C18 H9 CONECT C17 4 C18 C16 H10 H11 CONECT C20 4 C19 O23 C21 H12 CONECT O23 2 C20 H13 CONECT C21 3 C20 C22 C16 CONECT C22 3 C21 H14 H15 CONECT C16 3 C17 C21 C15 CONECT C15 3 C16 C14 H16 CONECT C14 3 C15 C4 H17 CONECT C4 3 C14 C3 C5 CONECT C3 4 C4 C2 H18 H19 CONECT C2 4 C3 C1 H20 H21 CONECT C5 4 C4 C7 C6 H22 CONECT C7 4 C5 C8 H23 H24 CONECT C8 4 C7 C9 H25 H26 CONECT C9 4 C8 C6 C11 H27 CONECT C6 4 C5 C9 C10 C1 CONECT C10 4 C6 H28 H29 H30 CONECT C1 4 C2 C6 H31 H32 CONECT C11 4 C9 C26 C12 H33 CONECT C26 4 C11 H34 H35 H36 CONECT C12 4 C11 C13 H37 H38 CONECT C13 4 C12 C33 H39 H40 CONECT C33 4 C13 C34 H41 H42 CONECT C34 4 C33 O37 C36 C35 CONECT O37 2 C34 H43 CONECT C36 4 C34 H44 H45 H46 CONECT C35 4 C34 H47 H48 H49 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C30 CONECT H4 1 C30 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 O24 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C20 CONECT H13 1 O23 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C15 CONECT H17 1 C14 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 C5 CONECT H23 1 C7 CONECT H24 1 C7 CONECT H25 1 C8 CONECT H26 1 C8 CONECT H27 1 C9 CONECT H28 1 C10 CONECT H29 1 C10 CONECT H30 1 C10 CONECT H31 1 C1 CONECT H32 1 C1 CONECT H33 1 C11 CONECT H34 1 C26 CONECT H35 1 C26 CONECT H36 1 C26 CONECT H37 1 C12 CONECT H38 1 C12 CONECT H39 1 C13 CONECT H40 1 C13 CONECT H41 1 C33 CONECT H42 1 C33 CONECT H43 1 O37 CONECT H44 1 C36 CONECT H45 1 C36 CONECT H46 1 C36 CONECT H47 1 C35 CONECT H48 1 C35 CONECT H49 1 C35 END HET 3AJ 86 HETNAM 3AJ 1-({[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy- HETNAM 2 3AJ 9,10-secocholesta-5,7,10-trien-2-yl]oxy}methyl)cyclopro HETNAM 3 3AJ panecarbonitrile FORMUL 3AJ C32 H49 N1 O4 RESIDUE 3AK 29 CONECT O11 1 C8 CONECT C8 3 O11 C9 N7 CONECT C9 3 C8 O10 C1 CONECT O10 1 C9 CONECT C1 3 C9 C6 C2 CONECT N7 3 C8 C6 C12 CONECT C6 3 C1 N7 C5 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H5 CONECT C2 3 C1 C3 H6 CONECT C12 4 N7 C13 H7 H8 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H9 CONECT C17 3 C18 C16 H10 CONECT C16 3 C17 C15 H11 CONECT C15 3 C16 C14 H12 CONECT C14 3 C13 C15 H13 CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 C3 CONECT H6 1 C2 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C18 CONECT H10 1 C17 CONECT H11 1 C16 CONECT H12 1 C15 CONECT H13 1 C14 END HET 3AK 29 HETNAM 3AK 1-benzyl-1H-indole-2,3-dione FORMUL 3AK C15 H11 N1 O2 RESIDUE 3AL 17 CONECT C4 4 C5 N9 N3 H4 CONECT C5 3 C4 O5 N7 CONECT O5 1 C5 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C4 C8 HN9 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 HN11 HN12 CONECT O2 1 C2 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HN3 1 N3 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 3AL 17 HETSYN 3AL (S)-ALLANTOIN HETNAM 3AL 1-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]UREA FORMUL 3AL C4 H6 N4 O3 RESIDUE 3AM 37 CONECT O1P 1 P CONECT P 4 O1P O2P O3P O3' CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 P C3' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 END HET 3AM 37 HETSYN 3AM 3'-AMP HETNAM 3AM [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydro HETNAM 2 3AM xymethyl)oxolan-3-yl] dihydrogen phosphate FORMUL 3AM C10 H14 N5 O7 P1 RESIDUE 3AN 43 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HOA1 CONECT O2A 1 PA CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' HC'4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' HC'3 CONECT N3' 3 C3' H3'1 H3'2 CONECT C2' 4 C3' O2' C1' HC'2 CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 HC'1 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA1 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HC'4 1 C4' CONECT HC'3 1 C3' CONECT H3'1 1 N3' CONECT H3'2 1 N3' CONECT HC'2 1 C2' CONECT HO'2 1 O2' CONECT HC'1 1 C1' CONECT HC8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC2 1 C2 END HET 3AN 43 HETNAM 3AN 3'-DEOXY 3'-AMINO ADENOSINE-5'-DIPHOSPHATE FORMUL 3AN C10 H16 N6 O9 P2 RESIDUE 3AO 19 CONECT CAA 4 CAH HAA HAAA HAAB CONECT NAB 3 CAI HNAB HNAA CONECT OAC 1 CAH CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAI HAE CONECT CAF 3 CAD CAJ HAF CONECT CAG 3 CAI CAJ HAG CONECT CAH 3 CAA OAC CAJ CONECT CAI 3 NAB CAE CAG CONECT CAJ 3 CAF CAG CAH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET 3AO 19 HETNAM 3AO 1-(3-aminophenyl)ethanone FORMUL 3AO C8 H9 N1 O1 RESIDUE 3AP 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N3 3 C3 HN31 HN32 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET 3AP 14 HETNAM 3AP 3-AMINOPYRIDINE FORMUL 3AP C5 H7 N2 1+ RESIDUE 3AR 36 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ C1 HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C1 4 NH1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HXT 1 OXT END HET 3AR 36 HETNAM 3AR N-OMEGA-PROPYL-L-ARGININE FORMUL 3AR C9 H21 N4 O2 1+ RESIDUE 3AS 46 CONECT C1 3 C2 C20 O29 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C26 CONECT C4 3 C3 O5 C19 CONECT O5 2 C4 C6 CONECT C6 4 O5 C8 C15 H6 CONECT C8 3 C6 C9 C14 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C13 CONECT O12 2 C11 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C8 C13 H14 CONECT C15 4 C6 C17 C25 H15 CONECT C17 4 C15 C19 C21 H17 CONECT C19 3 C4 C17 C20 CONECT C20 3 C1 C19 H20 CONECT C21 4 C17 C22 H211 H212 CONECT C22 4 C21 F23 F24 C25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT C25 4 C15 C22 H251 H252 CONECT C26 4 C3 O27 H261 H262 CONECT O27 2 C26 C28 CONECT C28 4 O27 H281 H282 H283 CONECT O29 2 C1 H29 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H29 1 O29 END HET 3AS 46 HETNAM 3AS (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methox HETNAM 2 3AS ymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8- HETNAM 3 3AS ol FORMUL 3AS C20 H20 F2 O4 RESIDUE 3AT 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' O2' C1' H2'1 CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 3AT 46 HETSYN 3AT CORDYCEPIN TRIPHOSPHATE HETNAM 3AT 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE FORMUL 3AT C10 H16 N5 O12 P3 RESIDUE 3AU 48 CONECT P 4 O5' OP1 OP2 O11 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C10 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C10 4 N3 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 N40 H12 CONECT C13 3 C12 O30 O31 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O30 1 C13 CONECT O31 2 C13 H18 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT N40 3 C12 HN40 HN4A CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P H19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HN40 1 N40 CONECT HN4A 1 N40 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O11 2 P H20 CONECT H18 1 O31 CONECT H19 1 OP2 CONECT H20 1 O11 END HET 3AU 48 HETSYN 3AU None HETNAM 3AU 3-[(3S)-3-amino-3-carboxypropyl]uridine 5'-(dihydrogen HETNAM 2 3AU phosphate) FORMUL 3AU C13 H20 N3 O11 P1 RESIDUE 3AW 16 CONECT N1 2 C6 C2 CONECT C6 3 N1 C5 NAA CONECT C5 4 C6 H51C H52C H53C CONECT NAA 2 C6 CAI CONECT C2 3 N1 NAH N3 CONECT CAI 3 NAA NAH NAI CONECT NAH 2 C2 CAI CONECT NAI 3 CAI HAI1 HAI2 CONECT N3 3 C2 H31N H32N CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT HAI1 1 NAI CONECT HAI2 1 NAI END HET 3AW 16 HETSYN 3AW ACETOGUANAMINE HETNAM 3AW 6-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE FORMUL 3AW C4 H7 N5 RESIDUE 3AX 11 CONECT N2 3 C1 H1 H2 CONECT C1 3 N2 N1 C2 CONECT N1 3 C1 N3 H3 CONECT N3 2 N1 C3 CONECT C3 3 N3 C2 H4 CONECT C2 3 C1 C3 H5 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 C3 CONECT H5 1 C2 END HET 3AX 11 HETSYN 3AX 3-Aminopyrazole HETNAM 3AX 1H-pyrazol-5-amine FORMUL 3AX C3 H5 N3 RESIDUE 3AY 16 CONECT NAA 3 C6 HAA1 HAA2 CONECT C6 3 NAA C5 N1 CONECT C5 3 C6 C4 H5 CONECT N1 2 C6 C2 CONECT C2 3 N1 NAH N3 CONECT NAH 3 C2 HAH1 HAH2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAI CONECT NAI 3 C4 HAI1 HAI2 CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT H5 1 C5 CONECT HAH1 1 NAH CONECT HAH2 1 NAH CONECT HAI1 1 NAI CONECT HAI2 1 NAI END HET 3AY 16 HETNAM 3AY PYRIMIDINE-2,4,6-TRIAMINE FORMUL 3AY C4 H7 N5 RESIDUE 3AZ 20 CONECT C 3 O C3 OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 4 N C1 HA HAA CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 CA CONECT HAA 1 CA CONECT HXT 1 OXT END HET 3AZ 20 HETNAM 3AZ 3-(aminomethyl)benzoic acid FORMUL 3AZ C8 H9 N1 O2 RESIDUE 3B3 33 CONECT C1 3 C2 C1A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C4A CONECT C4A 3 N4 C4B C1A CONECT C4B 3 C4A N5 C8A CONECT N5 3 C4B C6 H5 CONECT C6 4 N5 CB H6C1 H6C2 CONECT C8A 3 C4B C9 H8A CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A N1 CONECT C1A 3 C1 C4A C10 CONECT CB 4 C6 CA O16 HB CONECT CA 4 CB N HAC1 HAC2 CONECT N 3 CA HN1 HN2 CONECT O 1 N1 CONECT OXT 1 N1 CONECT N1 3 C10 O OXT CONECT O16 2 CB H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 N5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8A 1 C8A CONECT H9 1 C9 CONECT HB 1 CB CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT H16 1 O16 END HET 3B3 33 HETNAM 3B3 (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL FORMUL 3B3 C12 H14 N4 O3 RESIDUE 3B4 33 CONECT CAJ 4 CAH CAP HAJ HAJA CONECT CAH 4 CAJ CAG HAH HAHA CONECT CAG 4 CAH CAI HAG HAGA CONECT CAI 4 CAG CAK HAI HAIA CONECT CAK 4 CAI CAP HAK HAKA CONECT CAP 4 CAJ CAK NAL HAP CONECT NAL 3 CAP CAN HNAL CONECT CAN 3 NAL CAE CAO CONECT CAE 3 CAN CAC HAE CONECT CAC 3 CAE CAD HAC CONECT CAD 3 CAC CAF HAD CONECT CAF 3 CAD CAO HAF CONECT CAO 3 CAN CAF CAM CONECT CAM 3 CAO OAB OAA CONECT OAB 2 CAM HOAB CONECT OAA 1 CAM CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAP 1 CAP CONECT HNAL 1 NAL CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HOAB 1 OAB END HET 3B4 33 HETNAM 3B4 2-(cyclohexylamino)benzoic acid FORMUL 3B4 C13 H17 N1 O2 RESIDUE 3B5 82 CONECT C10 3 N12 C13 C9 CONECT C8 3 C11 C9 N7 CONECT C6 3 C4 N7 O6 CONECT C3 3 C4 C2 H3 CONECT C1 3 N1 C2 H1 CONECT C4 3 C6 C3 C5 CONECT C5 3 C4 N1 H5 CONECT C11 3 C8 N12 H11 CONECT N12 3 C10 C11 C12 CONECT C12 4 N12 H123 H121 H122 CONECT C13 3 C10 N14 O13 CONECT C15 3 C18 C16 N14 CONECT C17 3 C20 N19 C16 CONECT N21 3 C20 C22 H21 CONECT C20 3 C17 N21 O20 CONECT C25 4 C27 C24 C26 H25 CONECT C27 4 C25 H273 H271 H272 CONECT C28 3 C23 N29 O28 CONECT C32 4 C31 N33 H322 H321 CONECT C31 4 C32 C30 H312 H311 CONECT C19 4 N19 H193 H192 H191 CONECT C22 3 N21 N22 S22 CONECT C23 3 C28 C24 N22 CONECT C24 3 C25 C23 S22 CONECT C34 4 N33 H341 H342 H343 CONECT N33 4 C32 C34 C35 H33 CONECT C35 4 N33 H353 H352 H351 CONECT C30 4 C31 N29 H302 H301 CONECT N29 3 C28 C30 H29 CONECT O28 1 C28 CONECT N22 2 C22 C23 CONECT C26 4 C25 H263 H261 H262 CONECT S22 2 C22 C24 CONECT O20 1 C20 CONECT N19 3 C17 C19 C18 CONECT C18 3 C15 N19 H18 CONECT C16 3 C15 C17 H16 CONECT N14 3 C13 C15 H14 CONECT O13 1 C13 CONECT C9 3 C10 C8 H9 CONECT N7 3 C8 C6 H7 CONECT O6 1 C6 CONECT N1 2 C1 C5 CONECT C2 3 C3 C1 H2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H123 1 C12 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H21 1 N21 CONECT H25 1 C25 CONECT H273 1 C27 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H353 1 C35 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H29 1 N29 CONECT H263 1 C26 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H14 1 N14 CONECT H9 1 C9 CONECT H7 1 N7 CONECT H2 1 C2 CONECT H33 1 N33 END HET 3B5 82 HETSYN 3B5 N,N-dimethyl-3-[({2-[({1-methyl-4-[({1-methyl-4-[(pyrid HETSYN 2 3B5 in-3-ylcarbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-1 HETSYN 3 3B5 H-pyrrol-2-yl}carbonyl)amino]-5-(propan-2-yl)-1,3-thiaz HETSYN 4 3B5 ol-4-yl}carbonyl)amino]propan-1-aminium HETNAM 3B5 AIK-18/51 FORMUL 3B5 C30 H38 N9 O4 S1 1+ RESIDUE 3B6 39 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 I7 C3 CONECT I7 1 C4 CONECT C3 3 C4 C8 C2 CONECT C8 2 C3 N8 CONECT N8 1 C8 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 N9 CONECT N9 3 C6 C10 HN9 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 O11 C12 C13 CONECT O11 2 C11 HO11 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C11 O14 H13 H13A CONECT O14 2 C13 C16 CONECT C16 3 O14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C22 C20 CONECT C22 2 C19 N22 CONECT N22 1 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN9 1 N9 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET 3B6 39 HETNAM 3B6 (2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydr HETNAM 2 3B6 oxy-2-methylpropanamide FORMUL 3B6 C18 H14 I1 N3 O3 RESIDUE 3B7 129 CONECT O1A 2 C1A C3B CONECT O1B 2 C1B C3C CONECT O2A 2 C2A H1 CONECT O2B 2 C2B H2 CONECT O3A 2 C3A H3 CONECT C1A 4 O1A O5A C2A H4 CONECT O5A 2 C1A C5A CONECT C5A 4 O5A C6A C4A H5 CONECT C6A 4 C5A O6A H6 H7 CONECT O6A 2 C6A H8 CONECT C4A 4 C5A O4A C3A H9 CONECT O4A 2 C4A H10 CONECT C3A 4 O3A C4A C2A H11 CONECT C2A 4 O2A C1A C3A H12 CONECT C1B 4 O1B O5B C2B H13 CONECT O5B 2 C1B C5B CONECT C5B 4 O5B C6B C4B H14 CONECT C6B 4 C5B O6B H15 H16 CONECT O6B 2 C6B H17 CONECT C4B 4 C5B O4B C3B H18 CONECT O4B 2 C4B H19 CONECT C3B 4 O1A C4B C2B H20 CONECT C2B 4 O2B C1B C3B H21 CONECT C1C 4 O1C O5C C2C H22 CONECT O1C 2 C1C C3D CONECT O5C 2 C1C C5C CONECT C5C 4 O5C C6C C4C H23 CONECT C6C 4 C5C O6C H24 H25 CONECT O6C 2 C6C H26 CONECT C4C 4 C5C O4C C3C H27 CONECT O4C 2 C4C H28 CONECT C3C 4 O1B C4C C2C H29 CONECT C2C 4 C1C C3C O2C H30 CONECT O2C 2 C2C H31 CONECT C1D 4 O1D O5D C2D H32 CONECT O1D 2 C1D C3E CONECT O5D 2 C1D C5D CONECT C5D 4 O5D C6D C4D H33 CONECT C6D 4 C5D O6D H34 H35 CONECT O6D 2 C6D H36 CONECT C4D 4 C5D O4D C3D H37 CONECT O4D 2 C4D H38 CONECT C3D 4 O1C C4D C2D H39 CONECT C2D 4 C1D C3D O2D H40 CONECT O2D 2 C2D H41 CONECT C1E 4 O1E O5E C2E H42 CONECT O1E 2 C1E C3F CONECT O5E 2 C1E C5E CONECT C5E 4 O5E C6E C4E H43 CONECT C6E 4 C5E O6E H44 H45 CONECT O6E 2 C6E H46 CONECT C4E 4 C5E O4E C3E H47 CONECT O4E 2 C4E H48 CONECT C3E 4 O1D C4E C2E H49 CONECT C2E 4 C1E C3E O2E H50 CONECT O2E 2 C2E H51 CONECT C1F 4 O1F O5F C2F H52 CONECT O1F 2 C1F H53 CONECT O5F 2 C1F C5F CONECT C5F 4 O5F C6F C4F H54 CONECT C6F 4 C5F O6F H55 H56 CONECT O6F 2 C6F H57 CONECT C4F 4 C5F O4F C3F H58 CONECT O4F 2 C4F H59 CONECT C3F 4 O1E C4F C2F H60 CONECT C2F 4 C1F C3F O2F H61 CONECT O2F 2 C2F H62 CONECT H1 1 O2A CONECT H2 1 O2B CONECT H3 1 O3A CONECT H4 1 C1A CONECT H5 1 C5A CONECT H6 1 C6A CONECT H7 1 C6A CONECT H8 1 O6A CONECT H9 1 C4A CONECT H10 1 O4A CONECT H11 1 C3A CONECT H12 1 C2A CONECT H13 1 C1B CONECT H14 1 C5B CONECT H15 1 C6B CONECT H16 1 C6B CONECT H17 1 O6B CONECT H18 1 C4B CONECT H19 1 O4B CONECT H20 1 C3B CONECT H21 1 C2B CONECT H22 1 C1C CONECT H23 1 C5C CONECT H24 1 C6C CONECT H25 1 C6C CONECT H26 1 O6C CONECT H27 1 C4C CONECT H28 1 O4C CONECT H29 1 C3C CONECT H30 1 C2C CONECT H31 1 O2C CONECT H32 1 C1D CONECT H33 1 C5D CONECT H34 1 C6D CONECT H35 1 C6D CONECT H36 1 O6D CONECT H37 1 C4D CONECT H38 1 O4D CONECT H39 1 C3D CONECT H40 1 C2D CONECT H41 1 O2D CONECT H42 1 C1E CONECT H43 1 C5E CONECT H44 1 C6E CONECT H45 1 C6E CONECT H46 1 O6E CONECT H47 1 C4E CONECT H48 1 O4E CONECT H49 1 C3E CONECT H50 1 C2E CONECT H51 1 O2E CONECT H52 1 C1F CONECT H53 1 O1F CONECT H54 1 C5F CONECT H55 1 C6F CONECT H56 1 C6F CONECT H57 1 O6F CONECT H58 1 C4F CONECT H59 1 O4F CONECT H60 1 C3F CONECT H61 1 C2F CONECT H62 1 O2F END HET 3B7 129 HETNAM 3B7 beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1-> HETNAM 2 3B7 3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-( HETNAM 3 3B7 1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose FORMUL 3B7 C36 H62 O31 RESIDUE 3B8 28 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 C8 CONECT C1 3 C6 C2 O7 CONECT O11 1 C20 CONECT C4 3 C5 C3 F9 CONECT O7 2 C1 C17 CONECT C8 3 C2 O10 C16 CONECT F9 1 C4 CONECT O10 1 C8 CONECT N12 3 C20 HN12 HN1A CONECT C13 3 C14 N18 N19 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C8 C15 C17 CONECT C17 3 O7 C16 N18 CONECT N18 2 C13 C17 CONECT N19 3 C13 HN19 HN1B CONECT C20 3 O11 N12 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H15 1 C15 CONECT HN19 1 N19 CONECT HN1B 1 N19 END HET 3B8 28 HETSYN 3B8 2-Amino-6-fluoro-10-oxo-10H-9-oxa-1-aza-anthracene-3-ca HETSYN 2 3B8 rboxylic acid amide HETNAM 3B8 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-car HETNAM 2 3B8 boxamide FORMUL 3B8 C13 H8 F1 N3 O3 RESIDUE 3B9 56 CONECT C15 3 C14 C16 H15 CONECT C1 3 N1 N2 N4 CONECT C2 3 C4 N1 N5 CONECT C3 3 C4 N2 N3 CONECT C8 4 C7 C9 C10 C11 CONECT C4 3 C2 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N3 CONECT C9 4 C8 N6 H9 H9A CONECT N1 2 C1 C2 CONECT N2 2 C1 C3 CONECT N3 2 C3 C7 CONECT N4 3 C1 HN4 HN4A CONECT N5 3 C2 HN5 HN5A CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C8 H11 H11A H11B CONECT N6 3 C9 C12 HN6 CONECT C12 3 N6 O1 C13 CONECT O1 1 C12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C15 C13 H14 CONECT C16 3 C15 C17 O2 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O2 2 C16 C19 CONECT C19 3 O2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H15 1 C15 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN6 1 N6 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET 3B9 56 HETNAM 3B9 N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylp HETNAM 2 3B9 ropyl]-4-phenoxybenzamide FORMUL 3B9 C24 H24 N6 O2 RESIDUE 3BA 48 CONECT N1 2 C4 C1 CONECT C3 3 C5 C2 H3 CONECT N2 2 C7 C6 CONECT C4 3 N1 C5 N3 CONECT C9 4 C8 H9 H9A H9B CONECT C8 4 C9 C7 C10 C11 CONECT C7 3 N2 C8 N3 CONECT C6 3 N2 C5 N6 CONECT C5 3 C3 C4 C6 CONECT C10 4 C8 H10 H10A H10B CONECT C12 3 C2 O1 N5 CONECT C13 4 C14 N6 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C17 N7 CONECT C16 3 N7 N8 H16 CONECT C17 3 C15 N8 H17 CONECT C1 3 N1 C2 N4 CONECT C2 3 C3 C12 C1 CONECT N3 2 C4 C7 CONECT N4 3 C1 HN4 HN4A CONECT C11 4 C8 H11 H11A H11B CONECT O1 1 C12 CONECT N5 3 C12 HN5 HN5A CONECT N6 3 C6 C13 HN6 CONECT N7 2 C15 C16 CONECT N8 3 C16 C17 HN8 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT HN6 1 N6 CONECT HN8 1 N8 END HET 3BA 48 HETNAM 3BA 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amin HETNAM 2 3BA o}pyrido[2,3-d]pyrimidine-6-carboxamide FORMUL 3BA C17 H22 N8 O1 RESIDUE 3BB 13 CONECT BR1 1 C2 CONECT C1 3 C2 H11 H12 CONECT C2 3 BR1 C1 C3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 HO5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 END HET 3BB 13 HETSYN 3BB 3-BROMO-3-BUTEN-1-OL HETNAM 3BB 3-BROMOBUT-3-EN-1-OL FORMUL 3BB C4 H7 Br1 O1 RESIDUE 3BC 108 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C14 H9 CONECT C10 4 C9 C11 C12 C13 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 4 C10 H131 H132 H133 CONECT C14 3 C9 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 C18 CONECT C17 4 N16 C20 H171 H172 CONECT C18 4 N16 C19 C24 H18 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C17 C19 C21 H20 CONECT C21 4 C19 C20 C22 C23 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT C24 3 C18 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 4 N26 C28 C33 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C29 C30 H311 H312 CONECT O32 1 C33 CONECT C33 3 C27 O32 C39 CONECT O34 1 C39 CONECT N35 3 C36 C39 HN35 CONECT C36 4 N35 C37 H361 H362 CONECT C37 3 C36 O38 N40 CONECT O38 1 C37 CONECT C39 3 C33 O34 N35 CONECT N40 3 C37 C41 HN40 CONECT C41 4 N40 C42 C48 H41 CONECT C42 3 C41 C43 C44 CONECT C43 3 C42 C45 H43 CONECT C44 3 C42 C46 H44 CONECT C45 3 C43 C47 H45 CONECT C46 3 C44 C47 H46 CONECT C47 3 C45 C46 H47 CONECT C48 3 C41 O49 N50 CONECT O49 1 C48 CONECT N50 3 C48 C51 C52 CONECT C51 4 N50 H511 H512 H513 CONECT C52 4 N50 H521 H522 H523 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN35 1 N35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET 3BC 108 HETSYN 3BC N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-A HETSYN 2 3BC RGININE-N-PHENYLAMIDE HETNAM 3BC TERT-BUTYL [(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3-(CYCLOPRO HETNAM 2 3BC PYLMETHYL)-12-METHYL-4,5,8,11-TETRAOXO-10-PHENYL-2,6,9, HETNAM 3 3BC 12-TETRAAZATRIDECAN-1-OYL]-6,6-DIMETHYL-3-AZABICYCLO[3. HETNAM 4 3BC 1.0]HEX-3-YL}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE FORMUL 3BC C38 H56 N6 O8 RESIDUE 3BD 55 CONECT C12 3 O1 C2 N5 CONECT C13 4 C14 N6 H13 H13A CONECT C8 4 C9 C10 C11 C7 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C8 H11 H11A H11B CONECT C14 4 C13 N7 H14 H14A CONECT C15 4 N7 C16 H15 H15A CONECT O1 1 C12 CONECT N3 2 C4 C7 CONECT C1 3 C2 N1 N4 CONECT C2 3 C12 C1 C3 CONECT C3 3 C2 C5 H3 CONECT C4 3 N3 N1 C5 CONECT C7 3 C8 N3 N2 CONECT N1 2 C1 C4 CONECT N2 2 C7 C6 CONECT C5 3 C3 C4 C6 CONECT C6 3 N2 C5 N6 CONECT N4 3 C1 HN4 HN4A CONECT N5 3 C12 HN5 HN5A CONECT N6 3 C13 C6 C16 CONECT N7 3 C14 C15 C17 CONECT C16 4 C15 N6 H16 H16A CONECT C17 3 N7 N8 N9 CONECT N8 2 C17 C18 CONECT C18 3 N8 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N9 H20 CONECT N9 2 C17 C20 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET 3BD 55 HETNAM 3BD 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl) HETNAM 2 3BD pyrido[2,3-d]pyrimidine-6-carboxamide FORMUL 3BD C20 H25 N9 O1 RESIDUE 3BE 31 CONECT CAK 3 CAP CAU HAK CONECT CAP 3 CAK BRAD CAI CONECT BRAD 1 CAP CONECT CAI 3 CAP CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAU HAJ CONECT CAU 3 CAK CAJ CAO CONECT CAO 3 CAU OAA NAN CONECT OAA 1 CAO CONECT NAN 3 CAO NAM HNAN CONECT NAM 2 NAN CAG CONECT CAG 3 NAM CAT HAG CONECT CAT 3 CAG CAL CAS CONECT CAL 3 CAT CAQ HAL CONECT CAQ 3 CAL BRAE CAR CONECT BRAE 1 CAQ CONECT CAR 3 CAQ OAB CAV CONECT OAB 2 CAR HOAB CONECT CAV 3 CAR BRAF CAS CONECT BRAF 1 CAV CONECT CAS 3 CAT CAV OAC CONECT OAC 2 CAS HOAC CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HNAN 1 NAN CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET 3BE 31 HETNAM 3BE 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methy HETNAM 2 3BE lidene]benzohydrazide FORMUL 3BE C14 H9 Br3 N2 O3 RESIDUE 3BF 75 CONECT N2 3 C1' C3 H2 CONECT C4 3 N5 C3 H4 CONECT N5 3 C4 C6 C5 CONECT N8 3 C7 C9 H8 CONECT C6 3 N5 C7 N6 CONECT C7 3 N8 C6 O7 CONECT C9 3 N8 C10 C13 CONECT C10 3 C9 N11 H10 CONECT C11 4 N11 H111 H112 H113 CONECT O1' 1 C1' CONECT C1' 3 N2 O1' C1 CONECT C1 4 C1' H102 H101 H103 CONECT C3 3 N2 C4 N6 CONECT C5 4 N5 H53 H51 H52 CONECT N6 2 C6 C3 CONECT O7 1 C7 CONECT N11 3 C10 C11 C12 CONECT C13 3 C9 C12 H13 CONECT C12 3 N11 C13 C14 CONECT C14 3 C12 O12 N14 CONECT O12 1 C14 CONECT N14 3 C14 C15 H14 CONECT C15 3 N14 S16 N19 CONECT S16 2 C15 C17 CONECT C17 3 S16 C20 C18 CONECT C20 4 C17 C21 C28 H20 CONECT C21 4 C20 H212 H211 H213 CONECT C28 4 C20 H283 H281 H282 CONECT N19 2 C15 C18 CONECT C18 3 C17 N19 C22 CONECT C22 3 C18 O22 N22 CONECT O22 1 C22 CONECT N22 3 C22 C23 H22 CONECT C23 4 N22 C24 H232 H231 CONECT C24 4 C23 C25 H242 H241 CONECT C25 4 C24 N26 H251 H252 CONECT N26 4 C25 C29 C27 H26 CONECT C29 4 N26 H291 H293 H292 CONECT C27 4 N26 H273 H272 H271 CONECT H2 1 N2 CONECT H4 1 C4 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H102 1 C1 CONECT H101 1 C1 CONECT H103 1 C1 CONECT H53 1 C5 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H20 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H213 1 C21 CONECT H283 1 C28 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H22 1 N22 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H273 1 C27 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H26 1 N26 END HET 3BF 75 HETSYN 3BF 3-({[2-({[4-({[4-(acetylamino)-1-methyl-1H-imidazol-2-y HETSYN 2 3BF l]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amin HETSYN 3 3BF o)-5-(propan-2-yl)-1,3-thiazol-4-yl]carbonyl}amino)-N,N HETSYN 4 3BF -dimethylpropan-1-aminium HETNAM 3BF thiazotropsin B FORMUL 3BF C25 H36 N9 O4 S1 1+ RESIDUE 3BH 34 CONECT O15 2 C8 HO15 CONECT C8 4 O15 C14 C3 H8 CONECT C14 4 C8 O19 C13 H14 CONECT O19 2 C14 HO19 CONECT C13 4 C14 C18 O7 H13 CONECT C18 4 C13 O20 H18 H18A CONECT O20 2 C18 HO20 CONECT O7 2 C13 C3 CONECT C3 4 C8 O7 N1 H3 CONECT N1 3 C3 C2 C4 CONECT C2 3 N1 N6 C5 CONECT N6 2 C2 C12 CONECT C12 3 N6 N16 H12 CONECT N16 2 C12 C11 CONECT C11 3 N16 N17 C5 CONECT N17 3 C11 HN17 HN1A CONECT C5 3 C2 C11 N9 CONECT N9 2 C5 C4 CONECT C4 3 N1 N9 N10 CONECT N10 3 C4 HN10 HN1B CONECT HO15 1 O15 CONECT H8 1 C8 CONECT H14 1 C14 CONECT HO19 1 O19 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO20 1 O20 CONECT H3 1 C3 CONECT H12 1 C12 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT HN10 1 N10 CONECT HN1B 1 N10 END HET 3BH 34 HETSYN 3BH 8-aminoadenosine HETNAM 3BH (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethy HETNAM 2 3BH l)oxolane-3,4-diol FORMUL 3BH C10 H14 N6 O4 RESIDUE 3BI 74 CONECT N1 3 C HN1 HN1A CONECT C2 3 N4 C5 C1 CONECT N3 3 C1 HN3 HN3A CONECT C4 3 N5 C3 H4 CONECT N5 2 C4 C5 CONECT C6 4 N6 C3 H6 H6A CONECT C7 4 N6 H7 H7A H7B CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 N6 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C14 3 O N7 C8 CONECT C15 4 C16 C17 N7 H15 CONECT C16 3 C15 O1 O2 CONECT C 3 N1 N N2 CONECT O 1 C14 CONECT N 2 C C5 CONECT O1 2 C16 H29 CONECT O2 1 C16 CONECT O8 1 P CONECT P 4 O8 O7 C19 C18 CONECT O7 2 P H28 CONECT C19 4 P C20 H19 H19A CONECT C20 4 C19 C24 C21 H20 CONECT C24 3 C20 O6 O5 CONECT O6 1 C24 CONECT O5 2 C24 H30 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 3 C22 O4 O3 CONECT O4 2 C23 H27 CONECT O3 1 C23 CONECT C18 4 P C17 H18 H18A CONECT C17 4 C15 C18 H17 H17A CONECT N7 3 C14 C15 HN7 CONECT C8 3 C9 C13 C14 CONECT C10 3 C9 C11 H10 CONECT N6 3 C6 C7 C11 CONECT C3 3 C4 C6 N4 CONECT N4 2 C2 C3 CONECT C5 3 C2 N5 N CONECT C1 3 C2 N3 N2 CONECT N2 2 C C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H27 1 O4 CONECT H28 1 O7 CONECT H29 1 O1 CONECT H30 1 O5 CONECT H7B 1 C7 END HET 3BI 74 HETNAM 3BI (2S)-2-{[(R)-[(3R)-3-carboxy-3-{[(4-{[(2,4-diaminopteri HETNAM 2 3BI din-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}pro HETNAM 3 3BI pyl](hydroxy)phosphoryl]methyl}pentanedioic acid FORMUL 3BI C25 H31 N8 O9 P1 RESIDUE 3BK 47 CONECT C18 3 C19 C17 H18 CONECT C19 3 C18 CL28 C20 CONECT CL28 1 C19 CONECT C20 3 C19 CL29 C21 CONECT CL29 1 C20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT C17 3 C18 C22 C16 CONECT C16 4 C17 N15 H16 H16A CONECT N15 3 C16 C6 HN15 CONECT C6 3 N15 N7 N5 CONECT N7 2 C6 C8 CONECT C8 3 N7 C4 C9 CONECT C4 3 C8 N27 N1 CONECT N27 3 C4 HN27 HN2A CONECT N1 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C9 CONECT C9 3 C8 N3 N5 CONECT N5 3 C6 C9 C10 CONECT C10 4 N5 O11 C14 H10 CONECT O11 2 C10 C12 CONECT C12 4 O11 C23 C13 H12 CONECT C23 4 C12 O26 H23 H23A CONECT O26 2 C23 HO26 CONECT C13 4 C12 O25 C14 H13 CONECT O25 2 C13 HO25 CONECT C14 4 C10 C13 O24 H14 CONECT O24 2 C14 HO24 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN15 1 N15 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HO26 1 O26 CONECT H13 1 C13 CONECT HO25 1 O25 CONECT H14 1 C14 CONECT HO24 1 O24 END HET 3BK 47 HETSYN 3BK 8-[(3,4-dichlorobenzyl)amino]adenosine HETNAM 3BK (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methyla HETNAM 2 3BK mino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol FORMUL 3BK C17 H18 Cl2 N6 O4 RESIDUE 3BL 69 CONECT C1 3 C2 C C12 CONECT O1 1 C24 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H3 CONECT C24 3 O1 C23 H4 CONECT C23 4 C24 C25 N1 H5 CONECT C25 4 C23 C26 H6 H7 CONECT C26 3 C25 N3 C27 CONECT N3 3 C26 C28 H8 CONECT C28 3 N3 N2 H9 CONECT N2 2 C28 C27 CONECT C27 3 C26 N2 H11 CONECT N1 3 C23 C22 H12 CONECT C22 4 N1 C21 H14 H15 CONECT C21 4 C22 C20 N H16 CONECT C20 4 C21 C19 H17 H18 CONECT C19 4 C20 C18 C14 H19 CONECT C18 4 C19 C17 H20 H21 CONECT C17 4 C18 C16 H22 H23 CONECT C16 4 C17 C15 H24 H25 CONECT C15 4 C16 C14 H26 H27 CONECT C14 4 C19 C15 C13 H28 CONECT C13 4 C14 N H29 H30 CONECT N 3 C21 C13 C CONECT C 3 C1 N O CONECT O 1 C CONECT C12 3 C1 C11 H31 CONECT C11 3 C4 C12 H32 CONECT C10 3 C5 C9 H33 CONECT C9 3 C10 C8 H34 CONECT C8 3 C9 C7 H35 CONECT C7 3 C6 C8 H36 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C24 CONECT H5 1 C23 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 N3 CONECT H9 1 C28 CONECT H11 1 C27 CONECT H12 1 N1 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C21 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C19 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C14 CONECT H29 1 C13 CONECT H30 1 C13 CONECT H31 1 C12 CONECT H32 1 C11 CONECT H33 1 C10 CONECT H34 1 C9 CONECT H35 1 C8 CONECT H36 1 C7 END HET 3BL 69 HETNAM 3BL (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahyd HETNAM 2 3BL roisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)pr HETNAM 3 3BL opanal FORMUL 3BL C29 H34 N4 O2 RESIDUE 3BM 40 CONECT C01 3 C02 C06 N07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 I23 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 CL24 CONECT N07 3 C01 C08 HN07 CONECT C08 3 N07 C09 C13 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 F26 CONECT C13 3 C08 C12 F25 CONECT C14 3 C09 N15 O16 CONECT N15 3 C14 O17 HN15 CONECT O16 1 C14 CONECT O17 2 N15 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 C18 C20 O21 H19 CONECT C20 4 C19 O22 H20 H20A CONECT O21 2 C19 HO21 CONECT O22 2 C20 HO22 CONECT I23 1 C04 CONECT CL24 1 C06 CONECT F25 1 C13 CONECT F26 1 C12 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT HN07 1 N07 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO21 1 O21 CONECT HO22 1 O22 END HET 3BM 40 HETNAM 3BM 2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxy HETNAM 2 3BM propyl]oxy}-3,4-difluorobenzamide FORMUL 3BM C16 H14 Cl1 F2 I1 N2 O4 RESIDUE 3BN 71 CONECT C1 4 C2 C3 H11 H12A CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C1 C2 H31 H32 CONECT N1 3 C2 C4 HN1 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C5 N2 C8 H6 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 O2 C9 CONECT O2 1 C7 CONECT O3 2 C5 HO3 CONECT C8 4 C6 C29 H81 H82 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N3 CONECT C14 3 C9 C13 H14 CONECT C15 3 C11 O4 C22 CONECT N3 3 C13 C16 S1 CONECT O4 1 C15 CONECT C16 4 N3 H161 H162 H163 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C15 C17 C21 CONECT S1 4 N3 C23 O5 O6 CONECT C23 4 S1 H231 H232 H233 CONECT O5 1 S1 CONECT O6 1 S1 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C8 C24 C28 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 3BN 71 HETNAM 3BN 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HY HETNAM 2 3BN DROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE FORMUL 3BN C29 H33 N3 O5 S1 RESIDUE 3BP 78 CONECT C15 3 O1 N17 C5 CONECT O1 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C28 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C2 H201 H202 CONECT C28 3 C18 O30 N31 CONECT O30 1 C28 CONECT N31 3 C28 C32 H31 CONECT C32 4 N31 C25 H321 H322 CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H1 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C32 C16 C24 CONECT C26 3 C22 N1 N2 CONECT N1 2 C26 HN1 CONECT C2 3 C20 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HN31 HN32 CONECT C1 4 C5 C7 H11A H12A CONECT N4 3 C5 S1 HN4 CONECT C5 4 C15 C1 N4 H5 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C9 H81 H82 H83 CONECT N2 3 C26 HN21 HN22 CONECT C11 3 C7 C6 H11 CONECT C7 3 C1 C11 C3 CONECT C3 3 C7 C4 H3 CONECT C4 3 C3 C13 H4 CONECT C13 3 C4 C6 C21 CONECT C6 3 C11 C13 H6 CONECT C12 3 C10 C29 H12 CONECT C10 3 C12 C21 H10 CONECT C21 3 C13 C10 C27 CONECT C27 3 C21 C14 H27 CONECT C14 3 C27 C29 H14 CONECT C29 3 C12 C14 H29 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H16 1 C16 CONECT H1 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H27 1 C27 CONECT H14 1 C14 CONECT H29 1 C29 END HET 3BP 78 HETNAM 3BP 2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO-PROPIONYLAMINO HETNAM 2 3BP )-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAM HETNAM 3 3BP IDE) FORMUL 3BP C30 H36 N6 O5 S1 RESIDUE 3BQ 50 CONECT O 1 C4 CONECT C4 3 O N2 N1 CONECT N2 3 C4 C5 H1 CONECT C5 3 N2 C13 C6 CONECT C13 3 C5 C12 H2 CONECT C12 3 C13 C11 C8 CONECT C11 3 C12 C10 H3 CONECT C10 3 C11 N3 H4 CONECT N3 2 C10 C9 CONECT C9 3 N3 C8 H5 CONECT C8 3 C12 C9 C7 CONECT C7 3 C8 C6 H6 CONECT C6 3 C5 C7 H7 CONECT N1 3 C4 C3 H8 CONECT C3 4 N1 C2 H9 H10 CONECT C2 4 C3 C1 H11 H12 CONECT C1 4 C2 C C18 C14 CONECT C 4 C1 N H13 H14 CONECT N 3 C H15 H16 CONECT C18 4 C1 C17 H18 H19 CONECT C17 4 C18 C16 H20 H21 CONECT C16 4 C17 C15 H22 H23 CONECT C15 4 C16 C14 H24 H25 CONECT C14 4 C1 C15 H26 H27 CONECT H1 1 N2 CONECT H2 1 C13 CONECT H3 1 C11 CONECT H4 1 C10 CONECT H5 1 C9 CONECT H6 1 C7 CONECT H7 1 C6 CONECT H8 1 N1 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C CONECT H14 1 C CONECT H15 1 N CONECT H16 1 N CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C17 CONECT H21 1 C17 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C14 CONECT H27 1 C14 END HET 3BQ 50 HETNAM 3BQ 1-{2-[1-(aminomethyl)cyclohexyl]ethyl}-3-isoquinolin-6- HETNAM 2 3BQ ylurea FORMUL 3BQ C19 H26 N4 O1 RESIDUE 3BR 11 CONECT BR1 1 C1 CONECT C1 4 BR1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET 3BR 11 HETNAM 3BR 1-BROMOPROPANE FORMUL 3BR C3 H7 Br1 RESIDUE 3BS 51 CONECT CAQ 4 CAR CAP HAQ HAQA CONECT CAR 4 CAQ CAS CAH NAX CONECT CAS 4 CAR HAS HASA HASB CONECT CAH 4 CAR HAH HAHA HAHB CONECT NAX 3 CAR OAY CAW CONECT OAY 2 NAX HOAY CONECT CAW 4 NAX CAV CAZ CAU CONECT CAV 4 CAW HAV HAVA HAVB CONECT CAZ 4 CAW HAZ HAZA HAZB CONECT CAU 4 CAW CAP HAU HAUA CONECT CAP 4 CAQ CAU NAO HAP CONECT NAO 3 CAP CAN HNAO CONECT CAN 3 NAO SAT NAM CONECT SAT 1 CAN CONECT NAM 3 CAN CAL HNAM CONECT CAL 3 NAM CAF CAK CONECT CAF 3 CAL CAE CLAG CONECT CAE 3 CAF CAD HAE CONECT CLAG 1 CAF CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAK CAD HAJ CONECT CAD 3 CAE CAJ SAC CONECT SAC 4 CAD OAI OAA NAB CONECT OAI 1 SAC CONECT OAA 1 SAC CONECT NAB 3 SAC HNAB HNAA CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HOAY 1 OAY CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAP 1 CAP CONECT HNAO 1 NAO CONECT HNAM 1 NAM CONECT HAE 1 CAE CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HNAB 1 NAB CONECT HNAA 1 NAB END HET 3BS 51 HETSYN 3BS (4-{[(2-chloro-4-sulfamoylphenyl)carbamothioyl]amino}-2 HETSYN 2 3BS ,2,6,6-tetramethylpiperidin-1-yl)oxidanyl HETNAM 3BS 3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4- HETNAM 2 3BS yl)carbamothioyl]amino}benzenesulfonamide FORMUL 3BS C16 H25 Cl1 N4 O3 S2 RESIDUE 3BT 36 CONECT CA 4 CB S HCA1 HCA2 CONECT CB 4 CA C1 HCB1 HCB2 CONECT N1 3 C HN11 HN12 CONECT N2 2 C HN21 CONECT C 3 N1 N2 S CONECT S 2 CA C CONECT C3 3 C2 C4 CD CONECT C2 3 C3 C1 H21 CONECT C1 3 CB C2 C6 CONECT C6 3 C1 C5 H61 CONECT C5 3 C6 C4 H51 CONECT C4 3 C3 C5 H41 CONECT CC 4 CD S' HCC1 HCC2 CONECT CD 4 C3 CC HCD1 HCD2 CONECT N1' 3 C' H1'1 H1'2 CONECT N2' 2 C' HN2' CONECT C' 3 N1' N2' S' CONECT S' 2 CC C' CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT H21 1 C2 CONECT H61 1 C6 CONECT H51 1 C5 CONECT H41 1 C4 CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HN2' 1 N2' END HET 3BT 36 HETSYN 3BT S,S'-(1,3-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA HETNAM 3BT 2-{2-[3-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}- HETNAM 2 3BT ISOTHIOUREA FORMUL 3BT C12 H18 N4 S2 RESIDUE 3BV 113 CONECT C8 3 O9 C7 N10 CONECT O9 1 C8 CONECT C7 4 C8 N4 H5 H6 CONECT N4 3 C7 C5 C3 CONECT O1 2 C6 C2 CONECT C5 4 N4 C6 H1 H2 CONECT C3 4 N4 C2 H16 H17 CONECT C6 4 O1 C5 H3 H4 CONECT C2 4 O1 C3 H18 H19 CONECT N10 3 C8 C11 H21 CONECT C11 4 N10 C20 C12 H22 CONECT C20 3 C11 O21 N22 CONECT O21 1 C20 CONECT C12 4 C11 C13 H23 H24 CONECT C13 4 C12 C14 H7 H8 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H25 CONECT C15 3 C14 C16 H9 CONECT C18 3 C19 C17 H26 CONECT C16 3 C15 C17 H27 CONECT C17 3 C18 C16 H10 CONECT N22 3 C20 C23 H28 CONECT C23 4 N22 C28 C24 H29 CONECT C28 3 C23 O29 N30 CONECT O29 1 C28 CONECT C24 4 C23 C25 H11 H12 CONECT C25 4 C24 C26 C27 H30 CONECT C26 4 C25 H13 H14 H15 CONECT C27 4 C25 H31 H32 H33 CONECT N30 3 C28 C31 H34 CONECT C31 4 N30 C39 C32 H35 CONECT C39 3 C31 O40 N41 CONECT O40 1 C39 CONECT C32 4 C31 C33 H36 H37 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H42 CONECT C38 3 C33 C37 H38 CONECT C35 3 C34 C36 H41 CONECT C37 3 C38 C36 H39 CONECT C36 3 C35 C37 H40 CONECT N41 3 C39 C42 H43 CONECT C42 4 N41 C43 C47 H44 CONECT C43 4 C42 C44 H45 H46 CONECT C44 4 C43 C45 C46 H47 CONECT C45 4 C44 H48 H49 H50 CONECT C46 4 C44 H51 H52 H53 CONECT C47 4 C42 C51 O48 H54 CONECT C51 4 C47 C58 C59 H56 CONECT C58 4 C51 H57 H58 H59 CONECT C59 4 C51 O60 H60 H61 CONECT O60 2 C59 H62 CONECT O48 2 C47 H55 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H16 1 C3 CONECT H17 1 C3 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H18 1 C2 CONECT H19 1 C2 CONECT H21 1 N10 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H25 1 C19 CONECT H9 1 C15 CONECT H26 1 C18 CONECT H27 1 C16 CONECT H10 1 C17 CONECT H28 1 N22 CONECT H29 1 C23 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H30 1 C25 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H31 1 C27 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H34 1 N30 CONECT H35 1 C31 CONECT H36 1 C32 CONECT H37 1 C32 CONECT H42 1 C34 CONECT H38 1 C38 CONECT H41 1 C35 CONECT H39 1 C37 CONECT H40 1 C36 CONECT H43 1 N41 CONECT H44 1 C42 CONECT H45 1 C43 CONECT H46 1 C43 CONECT H47 1 C44 CONECT H48 1 C45 CONECT H49 1 C45 CONECT H50 1 C45 CONECT H51 1 C46 CONECT H52 1 C46 CONECT H53 1 C46 CONECT H54 1 C47 CONECT H56 1 C51 CONECT H57 1 C58 CONECT H58 1 C58 CONECT H59 1 C58 CONECT H60 1 C59 CONECT H61 1 C59 CONECT H62 1 O60 CONECT H55 1 O48 END HET 3BV 113 HETSYN 3BV CARFILZOMIB, bound form HETNAM 3BV N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoy HETNAM 2 3BV l}-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylhep HETNAM 3 3BV tan-4-yl]-L-phenylalaninamide FORMUL 3BV C40 H61 N5 O7 RESIDUE 3BW 46 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S15 CONECT C8 3 C9 C13 O7 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C11 C13 H5 CONECT C13 3 C8 C12 H6 CONECT C16 4 C17 S15 H7 H8 CONECT C19 4 C18 O20 H9 H10 CONECT C21 4 C22 O20 H11 H12 CONECT C22 4 C21 C17 H13 H14 CONECT N25 3 C23 O26 H15 CONECT C5 3 C4 C6 H16 CONECT C4 3 C3 C5 H17 CONECT C6 3 C1 C5 O7 CONECT C23 3 N25 C17 O24 CONECT C18 4 C19 C17 H18 H19 CONECT C17 4 C16 C22 C23 C18 CONECT O24 1 C23 CONECT O20 2 C19 C21 CONECT O26 2 N25 H20 CONECT O7 2 C8 C6 CONECT S15 2 C3 C16 CONECT CL1 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 N25 CONECT H16 1 C5 CONECT H17 1 C4 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 O26 END HET 3BW 46 HETNAM 3BW 4-({[4-(4-chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydro HETNAM 2 3BW xytetrahydro-2H-pyran-4-carboxamide FORMUL 3BW C19 H20 Cl1 N1 O4 S1 RESIDUE 3BX 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C14 C4 CONECT C7 4 C6 N8 H3 H4 CONECT C9 4 C10 N8 H5 H6 CONECT C10 4 C9 O11 H7 H8 CONECT C12 4 C13 O11 H9 H10 CONECT C13 4 C12 N8 H11 H12 CONECT C14 2 C3 C15 CONECT C15 2 C14 C16 CONECT C16 3 C15 C21 C17 CONECT C19 3 C20 C18 O22 CONECT C20 3 C19 C21 H13 CONECT C21 3 C16 C20 H14 CONECT C24 4 C30 C25 C29 C23 CONECT C30 3 C24 N32 O31 CONECT C4 3 C3 C5 H15 CONECT C17 3 C16 C18 H16 CONECT C5 3 C4 C6 H17 CONECT C18 3 C19 C17 H18 CONECT C6 3 C1 C7 C5 CONECT C25 4 C24 C26 H19 H20 CONECT C29 4 C24 C28 H21 H22 CONECT C26 4 C25 O27 H23 H24 CONECT C28 4 C29 O27 H25 H26 CONECT C23 4 C24 O22 H27 H28 CONECT N8 3 C7 C9 C13 CONECT N32 3 C30 O33 H30 CONECT O31 1 C30 CONECT O27 2 C26 C28 CONECT O11 2 C10 C12 CONECT O33 2 N32 H31 CONECT O22 2 C19 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C4 CONECT H16 1 C17 CONECT H17 1 C5 CONECT H18 1 C18 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C23 CONECT H28 1 C23 CONECT H30 1 N32 CONECT H31 1 O33 END HET 3BX 63 HETNAM 3BX N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethyny HETNAM 2 3BX l}phenoxy)methyl]tetrahydro-2H-pyran-4-carboxamide FORMUL 3BX C26 H30 N2 O5 RESIDUE 3BZ 15 CONECT CL3 1 C3 CONECT C3 3 CL3 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C CONECT C 3 C1 O2 O1 CONECT O2 1 C CONECT O1 2 C H1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H1 1 O1 END HET 3BZ 15 HETNAM 3BZ 3-chlorobenzoate FORMUL 3BZ C7 H5 Cl1 O2 RESIDUE 3C0 47 CONECT C10 4 C03 O11 H1 H2 CONECT C13 4 C14 C23 O12 H3 CONECT C15 4 N19 C14 C16 H4 CONECT C17 4 C22 C16 O18 H5 CONECT C20 4 N19 H6 H7 H8 CONECT C21 4 N19 H9 H10 H11 CONECT C22 4 C17 N19 C23 H12 CONECT N19 4 C15 C20 C21 C22 CONECT C14 4 C13 C15 H13 H14 CONECT C16 4 C15 C17 O18 H15 CONECT O18 2 C17 C16 CONECT C23 4 C13 C22 H16 H17 CONECT O12 2 C13 C02 CONECT C02 3 O12 O01 C03 CONECT O01 1 C02 CONECT C03 4 C10 C02 C04 H18 CONECT O11 2 C10 H19 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H20 CONECT C06 3 C05 C07 H21 CONECT C07 3 C06 C08 H22 CONECT C08 3 C07 C09 H23 CONECT C09 3 C04 C08 H24 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C13 CONECT H4 1 C15 CONECT H5 1 C17 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C16 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C03 CONECT H19 1 O11 CONECT H20 1 C05 CONECT H21 1 C06 CONECT H22 1 C07 CONECT H23 1 C08 CONECT H24 1 C09 END HET 3C0 47 HETSYN 3C0 (1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]o HETSYN 2 3C0 xy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]no HETSYN 3 3C0 nane HETNAM 3C0 N-methyl scopolamine FORMUL 3C0 C18 H24 N1 O4 1+ RESIDUE 3C1 25 CONECT C1 3 N1 C4 H1 CONECT N1 2 C1 C2 CONECT O1 1 S1 CONECT C2 3 N1 C3 H2 CONECT N2 3 C5 S1 H3 CONECT O2 1 S1 CONECT C3 3 C2 C6 H4 CONECT N3 3 C5 C6 C7 CONECT C4 3 C1 C6 S1 CONECT C5 4 N2 N3 H5 H6 CONECT C6 3 C3 N3 C4 CONECT C7 4 N3 C8 H7 H8 CONECT C8 4 C7 H9 H10 H11 CONECT S1 4 O1 N2 O2 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 N2 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C8 END HET 3C1 25 HETNAM 3C1 4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine HETNAM 2 3C1 1,1-dioxide FORMUL 3C1 C8 H11 N3 O2 S1 RESIDUE 3C2 25 CONECT CAH 4 NAJ NAM HAH1 HAH2 CONECT NAJ 3 CAH SAN HAJ1 CONECT SAN 4 NAJ OAB OAC CAL CONECT OAB 1 SAN CONECT OAC 1 SAN CONECT CAL 3 SAN NAI CAK CONECT NAI 2 CAL CAE CONECT CAE 3 NAI CAD HAE1 CONECT CAD 3 CAE CAF HAD1 CONECT CAF 3 CAD CAK HAF1 CONECT CAK 3 CAL CAF NAM CONECT NAM 3 CAH CAK CAG CONECT CAG 4 NAM CAA HAG1 HAG2 CONECT CAA 4 CAG HAA1 HAA2 HAA3 CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAJ1 1 NAJ CONECT HAE1 1 CAE CONECT HAD1 1 CAD CONECT HAF1 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 3C2 25 HETNAM 3C2 4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine HETNAM 2 3C2 1,1-dioxide FORMUL 3C2 C8 H11 N3 O2 S1 RESIDUE 3C3 35 CONECT N16 3 C8 H161 H162 CONECT C8 3 N16 N10 C4 CONECT N10 3 C8 O14 H10 CONECT O14 2 N10 N12 CONECT N12 3 O14 C4 H12 CONECT C4 3 C8 N12 C1 CONECT C1 3 C4 N3 N7 CONECT N3 2 C1 C2 CONECT N7 3 C1 C18 N5 CONECT C18 4 N7 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT N5 2 N7 C2 CONECT C2 3 N3 N5 C6 CONECT C6 3 C2 N13 C9 CONECT N13 3 C6 O15 H13 CONECT O15 2 N13 N11 CONECT N11 3 O15 C9 H11 CONECT C9 3 C6 N11 N17 CONECT N17 3 C9 H171 H172 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H13 1 N13 CONECT H11 1 N11 CONECT H171 1 N17 CONECT H172 1 N17 END HET 3C3 35 HETNAM 3C3 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYD HETNAM 2 3C3 RO-1,2,5-OXADIAZOL-3-AMINE) FORMUL 3C3 C9 H15 N9 O2 RESIDUE 3C4 19 CONECT O2 1 C CONECT C 3 O2 O1 CG CONECT O1 2 C HO1 CONECT CG 4 C CA HG1 HG2 CONECT CA 3 CG CD2 CD1 CONECT CD2 3 CA CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 OH CE1 CONECT OH 2 CZ HOH CONECT CL 1 CE1 CONECT CE1 3 CZ CL CD1 CONECT CD1 3 CA CE1 HD1 CONECT HO1 1 O1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HD1 1 CD1 END HET 3C4 19 HETNAM 3C4 (3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID FORMUL 3C4 C8 H7 Cl1 O3 RESIDUE 3C7 24 CONECT C12 4 C08 S13 H122 H121 CONECT O11 2 C09 H1 CONECT C09 3 O11 O10 C08 CONECT O10 1 C09 CONECT C08 4 C12 C09 N07 H08 CONECT N07 3 C08 C03 C06 CONECT C03 4 N07 C02 S04 H03 CONECT C02 4 C03 S01 H021 H022 CONECT S01 2 C02 HS01 CONECT S13 2 C12 C06 CONECT C06 4 N07 S13 C05 H06 CONECT C05 4 C06 S04 H052 H051 CONECT S04 2 C03 C05 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H1 1 O11 CONECT H08 1 C08 CONECT H03 1 C03 CONECT H021 1 C02 CONECT H022 1 C02 CONECT HS01 1 S01 CONECT H06 1 C06 CONECT H052 1 C05 CONECT H051 1 C05 END HET 3C7 24 HETNAM 3C7 (3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4 HETNAM 2 3C7 ,3-b][1,3]thiazole-3-carboxylic acid FORMUL 3C7 C7 H11 N1 O2 S3 RESIDUE 3CA 26 CONECT O1 1 C9 CONECT C9 3 O1 O91 C8 CONECT O91 2 C9 H91 CONECT C8 3 C9 C10 C7 CONECT C10 3 C8 O10 C11 CONECT O10 2 C10 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C7 C3 CONECT C7 3 C8 C13 H7 CONECT C3 3 C13 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 CL C5 CONECT CL 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL1 C1 CONECT CL1 1 C6 CONECT C1 3 C2 C6 H1 CONECT H91 1 O91 CONECT H10 1 O10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H1 1 C1 END HET 3CA 26 HETNAM 3CA 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACI HETNAM 2 3CA D FORMUL 3CA C13 H8 Cl2 O3 RESIDUE 3CB 78 CONECT C15 3 O1 N17 C5 CONECT O1 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C28 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C2 H201 H202 CONECT C28 3 C18 O30 N31 CONECT O30 1 C28 CONECT N31 3 C28 C32 H31 CONECT C32 4 N31 C25 H321 H322 CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H2 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C32 C16 C24 CONECT C26 3 C22 N1 N2 CONECT N1 2 C26 HN1 CONECT C2 3 C20 N5 N3 CONECT N5 3 C2 HN51 HN52 CONECT N3 2 C2 HN3 CONECT C1 4 C4 C5 C3 H1 CONECT C4 4 C1 C6 H41 H42 CONECT N4 3 C5 S1 HN4 CONECT C5 4 C15 C1 N4 H5 CONECT C3 4 C1 H31A H32 H33 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C6 4 C4 H61 H62 H63 CONECT C8 3 C9 C7 C13 CONECT C7 3 C8 C12 H7 CONECT C12 3 C7 C10 C14 CONECT C10 3 C12 C11 H10 CONECT C11 3 C10 C13 H11 CONECT C13 3 C8 C11 H13 CONECT N2 3 C26 HN21 HN22 CONECT C14 3 C12 O2 O5 CONECT O2 2 C14 HO2 CONECT O5 1 C14 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H16 1 C16 CONECT H2 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN3 1 N3 CONECT H1 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO2 1 O2 END HET 3CB 78 HETSYN 3CB 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMO HETSYN 2 3CB YL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-B HETSYN 3 3CB ENZOIC ACID HETNAM 3CB N-[(3-CARBOXYBENZYL)SULFONYL]ISOLEUCYL-N~1~-{4-[AMINO(I HETNAM 2 3CB MINO)METHYL]BENZYL}-5-IMINOORNITHINAMIDE FORMUL 3CB C27 H37 N7 O6 S1 RESIDUE 3CC 49 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C6 H4 CONECT C5 3 C1 C6 C9 CONECT C6 3 C4 C5 C7 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 N2 H8 CONECT C9 4 C5 C8 H91 H92 CONECT S1 4 C2 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT N2 3 C8 C10 HN2 CONECT C10 3 N2 O3 C11 CONECT O3 1 C10 CONECT C11 4 C10 C12 C15 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C11 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 3CC 49 HETNAM 3CC N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2- HETNAM 2 3CC propylpentanamide FORMUL 3CC C17 H26 N2 O3 S1 RESIDUE 3CD 73 CONECT O1A 2 PA H1A CONECT PA 4 O1A O2A O3 O5B CONECT O2A 1 PA CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN H2N CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H5D1 H5D2 CONECT C4D 4 C5D C3D O4D H4D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HA CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HB CONECT O4D 2 C4D C1D CONECT C1D 4 C2D O4D N1N H1D CONECT N1N 3 C1D C6N C2N CONECT C6N 3 N1N C5N H6N CONECT C5N 3 C6N C4N H5N CONECT C4N 3 C5N C3N H4N CONECT C2N 3 N1N C3N HC CONECT C3N 3 C4N C2N C7N CONECT C7N 3 C3N O7N C8N CONECT O7N 1 C7N CONECT C8N 4 C7N CL1 H89 H8N CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B1 H5B2 CONECT C4B 4 C5B C3B O4B H4B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HD CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HE CONECT C1B 4 C2B O4B N9A H1B CONECT O4B 2 C4B C1B CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A N7A C6A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A H66 H67 CONECT CL1 1 C8N CONECT H89 1 C8N CONECT H1A 1 O1A CONECT H2N 1 O2N CONECT H5D1 1 C5D CONECT H5D2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HA 1 O3D CONECT H2D 1 C2D CONECT HB 1 O2D CONECT H1D 1 C1D CONECT H6N 1 C6N CONECT HC 1 C2N CONECT H5N 1 C5N CONECT H4N 1 C4N CONECT H8N 1 C8N CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HD 1 O3B CONECT H2B 1 C2B CONECT HE 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT H66 1 N6A CONECT H67 1 N6A END HET 3CD 73 HETSYN 3CD 3-CAPAD HETNAM 3CD 3-(CHLOROACETYL) PYRIDINE ADENINE DINUCLEOTIDE FORMUL 3CD C22 H28 Cl1 N6 O14 P2 1+ RESIDUE 3CE 14 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT CL1 1 C3 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 CL1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 3CE 14 HETNAM 3CE 3-chlorobenzene-1,2-diol FORMUL 3CE C6 H5 Cl1 O2 RESIDUE 3CF 24 CONECT C 3 OXT CA O CONECT N 3 CA HN HNA CONECT OXT 2 C HXT CONECT C1 2 N1 CE1 CONECT N1 1 C1 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 C1 CZ CD1 CONECT CE2 3 CZ CD2 HE2 CONECT O 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 END HET 3CF 24 HETNAM 3CF 3-cyano-L-phenylalanine FORMUL 3CF C10 H10 N2 O2 RESIDUE 3CG 24 CONECT C3 3 C2 C4 H1 CONECT C2 3 C3 C7 C1 CONECT C7 3 C2 C6 H2 CONECT C6 3 C7 C5 H3 CONECT C4 3 C3 C5 SB CONECT C14 3 C1 C15 H4 CONECT C1 3 C2 C14 H6 CONECT C5 3 C6 C4 H8 CONECT SB 4 C4 O9 O10 O11 CONECT O9 1 SB CONECT O10 2 SB H7 CONECT O11 2 SB H5 CONECT C15 3 C14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 H12 CONECT H1 1 C3 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C14 CONECT H6 1 C1 CONECT H8 1 C5 CONECT H12 1 O17 CONECT H7 1 O10 CONECT H5 1 O11 END HET 3CG 24 HETNAM 3CG (2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}p HETNAM 2 3CG rop-2-enoic acid FORMUL 3CG C9 H9 O5 Sb1 RESIDUE 3CH 13 CONECT C4 3 C5 C3 HC4 CONECT C5 3 C4 C6 HC5 CONECT C3 3 C4 C2 CL CONECT C6 3 C5 C1 HC6 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C6 C2 OH CONECT OH 2 C1 HO CONECT CL 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC2 1 C2 CONECT HO 1 OH END HET 3CH 13 HETNAM 3CH 3-CHLOROPHENOL FORMUL 3CH C6 H5 Cl1 O1 RESIDUE 3CJ 21 CONECT C7 4 C6 H1 H2 H3 CONECT C6 4 C7 C5 H4 H5 CONECT C5 4 C6 C2 H6 H7 CONECT C2 3 C5 C3 N1 CONECT C3 3 C2 C4 H8 CONECT N1 3 C2 C1 H9 CONECT C1 3 N1 S1 N2 CONECT S1 1 C1 CONECT N2 3 C1 C4 H10 CONECT C4 3 C3 N2 O1 CONECT O1 1 C4 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C3 CONECT H10 1 N2 CONECT H9 1 N1 END HET 3CJ 21 HETNAM 3CJ 6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one FORMUL 3CJ C7 H10 N2 O1 S1 RESIDUE 3CK 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H7 CONECT O1 2 C1 C2' CONECT O2 2 C2 H8 CONECT O3 2 C3 H9 CONECT O4 2 C4 H10 CONECT O5 2 C1 C5 CONECT O6 2 C6 H11 CONECT C1' 4 C2' O1' H12 H13 CONECT C2' 4 O1 C1' C3' O2' CONECT C3' 4 C2' C4' O3' H14 CONECT C4' 4 C3' C5' O4' H15 CONECT C5' 4 C4' C6' O2' H16 CONECT C6' 4 C5' O6' H17 H18 CONECT O1' 2 C1' H19 CONECT O2' 2 C2' C5' CONECT O3' 2 C3' H20 CONECT O4' 2 C4' H21 CONECT O6' 2 C6' H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 O2 CONECT H9 1 O3 CONECT H10 1 O4 CONECT H11 1 O6 CONECT H12 1 C1' CONECT H13 1 C1' CONECT H14 1 C3' CONECT H15 1 C4' CONECT H16 1 C5' CONECT H17 1 C6' CONECT H18 1 C6' CONECT H19 1 O1' CONECT H20 1 O3' CONECT H21 1 O4' CONECT H22 1 O6' END HET 3CK 45 HETNAM 3CK beta-D-tagatofuranosyl alpha-D-glucopyranoside FORMUL 3CK C12 H22 O11 RESIDUE 3CL 12 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 CL5 H41 H42 CONECT CL5 1 C4 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 END HET 3CL 12 HETNAM 3CL 3-CHLOROPROPANOL FORMUL 3CL C3 H7 Cl1 O1 RESIDUE 3CM 70 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62A CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O1 2 C1 C40 CONECT O4 2 C4 HO4 CONECT C10 4 C20 O10 O50 H10 CONECT C20 4 C10 C30 O20 H20 CONECT C30 4 C20 C40 O30 H30 CONECT C40 4 O1 C30 C50 H40 CONECT C50 4 C40 C60 O50 H50 CONECT C60 4 C50 O60 H601 H602 CONECT O10 2 C10 C11 CONECT O20 2 C20 HO20 CONECT O30 2 C30 HO30 CONECT O50 2 C10 C50 CONECT O60 2 C60 HO60 CONECT C11 4 O10 C21 H111 H112 CONECT C21 4 C11 C31 H211 H212 CONECT C31 4 C21 C12 H311 H312 CONECT C12 4 C31 C22 C62 H12 CONECT C22 4 C12 C32 H6 H22 CONECT C32 4 C22 C42 H7 H32 CONECT C42 4 C32 C52 H421 H422 CONECT C52 4 C42 C62 H8 H52 CONECT C62 4 C12 C52 H9 H62 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H40 1 C40 CONECT H30 1 C30 CONECT HO30 1 O30 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H12 1 C12 CONECT H6 1 C22 CONECT H7 1 C32 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H8 1 C52 CONECT H9 1 C62 CONECT H50 1 C50 CONECT H601 1 C60 CONECT H602 1 C60 CONECT HO60 1 O60 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H52 1 C52 CONECT H62 1 C62 END HET 3CM 70 HETSYN 3CM CYMAL-3 HETNAM 3CM 3-CYCLOHEXYLPROPYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GL HETNAM 2 3CM UCOPYRANOSIDE FORMUL 3CM C21 H38 O11 RESIDUE 3CN 13 CONECT CA 4 CB HA1 HA2 HA3 CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB ND HC1 HC2 CONECT ND 3 CC HND1 HND2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HND1 1 ND CONECT HND2 1 ND END HET 3CN 13 HETNAM 3CN 3-AMINOPROPANE FORMUL 3CN C3 H9 N1 RESIDUE 3CO 1 END HET 3CO 1 HETNAM 3CO COBALT (III) ION FORMUL 3CO Co1 3+ RESIDUE 3CP 96 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61 H62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HB1 HB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT S 2 CP1 CS1 CONECT CS1 4 S CS2 HS11 HS12 CONECT CS2 4 CS1 CS3 HS21 HS22 CONECT CS3 4 CS2 CS4 HS31 HS32 CONECT CS4 3 CS3 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 HOS5 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HB1 1 CPB CONECT HB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HOP3 1 OP3 CONECT HN2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HN1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT HS11 1 CS1 CONECT HS12 1 CS1 CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HOS5 1 OS5 END HET 3CP 96 HETNAM 3CP 3-CARBOXYPROPYL-COENZYME A FORMUL 3CP C25 H42 N7 O18 P3 S1 RESIDUE 3CR 22 CONECT O01 2 C02 H1 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 3 C02 N05 C07 CONECT N05 2 C04 O06 CONECT O06 2 N05 H2 CONECT C07 4 C04 C08 H3 H4 CONECT C08 3 C07 C09 C13 CONECT C09 3 C08 C10 H5 CONECT C10 3 C09 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C08 C12 H9 CONECT H1 1 O01 CONECT H2 1 O06 CONECT H3 1 C07 CONECT H4 1 C07 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 END HET 3CR 22 HETNAM 3CR (2E)-2-(hydroxyimino)-3-phenylpropanoic acid FORMUL 3CR C9 H9 N1 O3 RESIDUE 3CS 80 CONECT C1 3 C2 C7 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N26 CONECT C10 4 C9 O27 H101 H102 CONECT C11 3 C12 C13 O27 CONECT C12 3 C11 C16 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N17 CONECT C16 3 C12 C15 C28 CONECT C19 3 C20 C18 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C24 H21 CONECT C22 3 C24 C23 H22 CONECT C24 3 C21 C22 I25 CONECT N26 2 C9 C6 CONECT C30 4 C33 C29 H301 H302 CONECT C31 4 C33 H311 H312 H313 CONECT C32 4 C33 H321 H322 H323 CONECT C33 4 C30 C31 C32 C34 CONECT C34 4 C33 H341 H342 H343 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 N26 C5 CONECT N17 3 C15 C18 C36 CONECT C18 4 C19 N17 H181 H182 CONECT C23 3 C19 C22 H23 CONECT I25 1 C24 CONECT O27 2 C10 C11 CONECT C28 3 C16 C29 C36 CONECT C29 3 C30 C28 O35 CONECT O35 1 C29 CONECT C36 3 N17 C28 C37 CONECT C37 4 C36 C40 H371 H372 CONECT C38 4 C40 H381 H382 H383 CONECT C39 4 C40 H391 H392 H393 CONECT C40 4 C37 C38 C39 C41 CONECT C41 3 C40 O42 O43 CONECT O42 1 C41 CONECT O43 2 C41 HO43 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H23 1 C23 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HO43 1 O43 END HET 3CS 80 HETNAM 3CS 3-[3-(3,3-DIMETHYLBUTANOYL)-1-(4-IODOBENZYL)-5-(QUINOLI HETNAM 2 3CS N-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACI HETNAM 3 3CS D FORMUL 3CS C36 H37 I1 N2 O4 RESIDUE 3CU 29 CONECT O7 2 C7 H7 CONECT C7 4 O7 C7A C6 HA CONECT C7A 4 C7 C1 N4 H7A CONECT C1 4 C7A O1 C2 H1 CONECT O1 2 C1 HB CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HC CONECT C3 4 C2 C8 N4 H3 CONECT C8 4 C3 O8 H8C1 H8C2 CONECT O8 2 C8 H8 CONECT N4 3 C7A C3 C5 CONECT C5 4 N4 C6 H5C1 H5C2 CONECT C6 4 C7 C5 OXT H6 CONECT OXT 2 C6 HOT CONECT H7 1 O7 CONECT HA 1 C7 CONECT H7A 1 C7A CONECT H6 1 C6 CONECT H1 1 C1 CONECT HB 1 O1 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H3 1 C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8 1 O8 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HOT 1 OXT END HET 3CU 29 HETSYN 3CU (1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrr HETSYN 2 3CU olizine-1,2,6,7-tetrol HETNAM 3CU CASUARINE FORMUL 3CU C8 H15 N1 O5 RESIDUE 3CX 34 CONECT OAA 1 SAO CONECT OAB 1 SAO CONECT OAC 2 CAM HOAC CONECT OAD 2 SAO HOAD CONECT CAE 4 CAF CAG HAE HAEA CONECT CAF 4 CAE CAH HAF HAFA CONECT CAG 4 CAE CAI HAG HAGA CONECT CAH 4 CAF CAN HAH HAHA CONECT CAI 4 CAG CAN HAI HAIA CONECT CAJ 4 NAL CAM HAJ HAJA CONECT CAK 4 CAM SAO HAK HAKA CONECT NAL 3 CAJ CAN HNAL CONECT CAM 4 OAC CAJ CAK HAM CONECT CAN 4 CAH CAI NAL HAN CONECT SAO 4 OAA OAB OAD CAK CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAL 1 NAL CONECT HAM 1 CAM CONECT HAN 1 CAN END HET 3CX 34 HETNAM 3CX (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic ac HETNAM 2 3CX id FORMUL 3CX C9 H19 N1 O4 S1 RESIDUE 3CY 79 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 S1 H71 H72 CONECT S1 2 C7 C8 CONECT C8 4 S1 C9 H81 H82 CONECT C9 3 C8 C10 O1 CONECT C10 4 C9 N1 C11 H10 CONECT O1 1 C9 CONECT N1 3 C10 C13 HN1 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O2 O3 CONECT O2 1 C12 CONECT O3 2 C12 HO3 CONECT C13 3 N1 O4 C14 CONECT O4 1 C13 CONECT C21 3 N2 C16 C20 CONECT N2 3 C21 C14 C25 CONECT C14 4 C13 N2 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C21 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C21 C19 C22 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 N3 H24 CONECT C25 3 N2 C24 O5 CONECT O5 1 C25 CONECT N3 3 C24 C26 HN3 CONECT C26 3 N3 C27 O6 CONECT C27 4 C26 N4 C28 H27 CONECT O6 1 C26 CONECT N4 3 C27 C30 HN4 CONECT C30 3 N4 C31 O9 CONECT C31 4 C30 H311 H312 H313 CONECT O9 1 C30 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 O8 O7 CONECT O8 2 C29 HO8 CONECT O7 1 C29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT HN1 1 N1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO3 1 O3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT HN3 1 N3 CONECT H27 1 C27 CONECT HN4 1 N4 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HO8 1 O8 END HET 3CY 79 HETNAM 3CY (3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-O HETNAM 2 3CY XO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CAR HETNAM 3 3CY BONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID FORMUL 3CY C31 H34 N4 O9 S1 RESIDUE 3CZ 56 CONECT O3 1 N2 CONECT N2 3 O3 O4 C5 CONECT O4 1 N2 CONECT C5 3 N2 C12 C13 CONECT C12 3 C5 C14 H12 CONECT C14 3 C12 C6 H14 CONECT C13 3 C5 C15 H13 CONECT C15 3 C13 C6 H15 CONECT C6 3 C14 C15 N3 CONECT N3 3 C6 C4 C7 CONECT C4 4 N3 C1 H4 H4A CONECT C1 4 C4 C22 N1 H1 CONECT C22 4 C1 H22 H22A H22B CONECT C7 4 N3 C2 H7 H7A CONECT C2 4 C7 N1 H2 H2A CONECT N1 3 C1 C2 S1 CONECT S1 4 N1 O1 O2 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C3 3 S1 C10 C11 CONECT C10 3 C3 C17 H10 CONECT C17 3 C10 C9 H17 CONECT C11 3 C3 C16 H11 CONECT C16 3 C11 C9 H16 CONECT C9 3 C17 C16 C8 CONECT C8 4 C9 C21 C20 C19 CONECT C21 4 C8 H21 H21A H21B CONECT C20 4 C8 H20 H20A H20B CONECT C19 4 C8 H19 H19A H19B CONECT H12 1 C12 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H1 1 C1 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET 3CZ 56 HETNAM 3CZ (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nit HETNAM 2 3CZ rophenyl)piperazine FORMUL 3CZ C21 H27 N3 O4 S1 RESIDUE 3D1 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET 3D1 31 HETSYN 3D1 2'-DEOXYADENOSINE HETNAM 3D1 (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydr HETNAM 2 3D1 oxymethyl)furan-3-ol FORMUL 3D1 C10 H13 N5 O3 RESIDUE 3D3 23 CONECT N1 2 C3 C5 CONECT C3 3 N1 N7 C2 CONECT N7 2 C3 C9 CONECT C9 3 N7 N8 H9 CONECT N8 2 C9 C6 CONECT C6 3 N8 N13 C2 CONECT N13 3 C6 H131 H132 CONECT C2 3 C3 C6 N4 CONECT N4 3 C2 C5 H4 CONECT C5 3 N1 N4 S10 CONECT S10 2 C5 C14 CONECT C14 4 S10 C11 H141 H142 CONECT C11 3 C14 O12 N15 CONECT O12 1 C11 CONECT N15 3 C11 H151 H152 CONECT H9 1 C9 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H4 1 N4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 N15 CONECT H152 1 N15 END HET 3D3 23 HETNAM 3D3 2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE FORMUL 3D3 C7 H8 N6 O1 S1 RESIDUE 3D7 24 CONECT O 1 C4 CONECT C4 3 O C N1 CONECT C 3 C4 N C1 CONECT N 3 C HN1 HN2 CONECT N1 3 C4 C3 H1 CONECT C3 3 N1 C2 H3 CONECT C2 3 C3 C1 C5 CONECT C1 3 C C2 HA CONECT C5 3 C2 C7 C6 CONECT C7 3 C5 N3 H7 CONECT N3 2 C7 N2 CONECT N2 3 N3 C8 C6 CONECT C8 4 N2 H81C H82C H83C CONECT C6 3 C5 N2 H6 CONECT H1 1 N1 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 C1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 END HET 3D7 24 HETNAM 3D7 3-amino-5-(1-methyl-1H-pyrazol-4-yl)pyridin-2(1H)-one FORMUL 3D7 C9 H10 N4 O1 RESIDUE 3D8 25 CONECT C4 3 C3 N5 H1 CONECT C6 3 C1 N5 H2 CONECT C11 3 C10 C12 H3 CONECT C8 3 C9 N7 N16 CONECT C9 3 C8 C10 N13 CONECT C10 3 C11 C9 H4 CONECT C12 3 C11 N13 H5 CONECT C3 3 C4 C2 N7 CONECT C1 3 C6 C2 H6 CONECT C2 3 C3 C1 H7 CONECT N5 2 C4 C6 CONECT N7 3 C8 C3 H8 CONECT N13 3 C9 C12 N14 CONECT N14 2 N13 C15 CONECT C15 3 N14 N16 H9 CONECT N16 2 C8 C15 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C11 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 C1 CONECT H7 1 C2 CONECT H8 1 N7 CONECT H9 1 C15 END HET 3D8 25 HETNAM 3D8 N-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine FORMUL 3D8 C11 H9 N5 RESIDUE 3D9 35 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C1 H2 CONECT C7 3 C4 C8 C15 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 N14 CONECT C10 3 C9 N11 N16 CONECT C12 3 N11 N13 H4 CONECT C3 3 C4 C2 H5 CONECT C1 3 C6 C2 H6 CONECT C2 3 C3 C1 H7 CONECT N11 2 C10 C12 CONECT N13 2 C12 N14 CONECT N14 3 C9 N13 C15 CONECT C15 3 C7 N14 H8 CONECT N16 3 C10 C17 H9 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 N20 H11 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 H12 CONECT C22 3 C17 C21 H13 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C12 CONECT H5 1 C3 CONECT H6 1 C1 CONECT H7 1 C2 CONECT H8 1 C15 CONECT H9 1 N16 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C21 CONECT H13 1 C22 END HET 3D9 35 HETNAM 3D9 6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4 HETNAM 2 3D9 -amine FORMUL 3D9 C17 H13 N5 RESIDUE 3DA 36 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2'1 CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT HO'2 1 O2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HOP3 1 O3P END HET 3DA 36 HETNAM 3DA 3'-DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL 3DA C10 H14 N5 O6 P1 RESIDUE 3DB 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S1 CONECT S1 4 C6 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C7 HN1 CONECT C7 3 N1 S2 N2 CONECT S2 2 C7 C8 CONECT N2 2 C7 N3 CONECT N3 2 N2 C8 CONECT C8 3 S2 N3 S3 CONECT S3 4 C8 O3 O4 N4 CONECT O3 1 S3 CONECT O4 1 S3 CONECT N4 3 S3 HN4 HN4A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN4A 1 N4 END HET 3DB 27 HETNAM 3DB 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonami HETNAM 2 3DB de FORMUL 3DB C8 H8 N4 O4 S3 RESIDUE 3DC 32 CONECT C4 3 C5 N3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C1 N7 CONECT C11 3 C10 C12 C17 CONECT C8 3 C9 N7 N16 CONECT C9 3 C8 C10 N13 CONECT C10 3 C11 C9 H3 CONECT C12 3 C11 N13 H4 CONECT N3 2 C4 C2 CONECT C1 3 C6 C2 H5 CONECT C2 3 N3 C1 H6 CONECT N7 3 C6 C8 H7 CONECT N13 3 C9 C12 N14 CONECT N14 2 N13 C15 CONECT C15 3 N14 N16 H8 CONECT N16 2 C8 C15 CONECT C17 3 C11 C18 C22 CONECT C18 3 C17 N19 H9 CONECT N19 3 C18 N21 H20 CONECT N21 2 N19 C22 CONECT C22 3 C17 N21 H10 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C10 CONECT H4 1 C12 CONECT H5 1 C1 CONECT H6 1 C2 CONECT H7 1 N7 CONECT H8 1 C15 CONECT H9 1 C18 CONECT H20 1 N19 CONECT H10 1 C22 END HET 3DC 32 HETNAM 3DC 6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2, HETNAM 2 3DC 4]triazin-4-amine FORMUL 3DC C14 H11 N7 RESIDUE 3DD 30 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N9 C5 C3 CONECT C1' 4 N9 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 3 C3' O4A O4B CONECT O4A 2 C4' HO4A CONECT O4B 1 C4' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO4A 1 O4A END HET 3DD 30 HETNAM 3DD (2R,3R)-4-(4-AMINO-1H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-2,3-D HETNAM 2 3DD IHYDROXYBUTANOIC ACID FORMUL 3DD C10 H12 N4 O4 RESIDUE 3DE 35 CONECT C14 3 O15 C10 O1 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C10 3 C14 C11 C8 CONECT C11 3 C10 N13 C12 CONECT N13 3 C11 N1 H13 CONECT C12 4 C11 H121 H122 H123 CONECT C8 3 C10 C9 N1 CONECT C9 4 C8 H91 H92 H93 CONECT N1 3 N13 C8 C2 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O1 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H13 1 N13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET 3DE 35 HETNAM 3DE 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETH HETNAM 2 3DE YL ESTER FORMUL 3DE C14 H17 N2 O2 1+ RESIDUE 3DG 32 CONECT N9 3 C1' C8 C4 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O2' 2 C2' H1 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H1 1 O2' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 3DG 32 HETSYN 3DG 3-DEOXYGUANOSINE HETNAM 3DG 9-(3-DEOXY-BETA-D-RIBOFURANOSYL)GUANINE FORMUL 3DG C10 H13 N5 O4 RESIDUE 3DH 38 CONECT CB 4 CG HB HBA HBB CONECT CG 4 CB SD HG HGA CONECT SD 2 CG C5' CONECT C5' 4 SD C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN6 HN6A CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET 3DH 38 HETSYN 3DH S-adenosylethane HETNAM 3DH 5'-S-ethyl-5'-thioadenosine FORMUL 3DH C12 H17 N5 O3 S1 RESIDUE 3DK 45 CONECT F29 1 C24 CONECT C24 3 F29 C23 C25 CONECT C23 3 C24 C22 H1 CONECT C25 3 C24 C26 H2 CONECT C26 3 C25 C27 H3 CONECT C27 3 C26 F28 C22 CONECT F28 1 C27 CONECT C22 3 C23 C27 C21 CONECT C21 4 C22 N17 H4 H5 CONECT N17 3 C21 C16 N18 CONECT C16 3 N17 C10 H6 CONECT N18 2 N17 C19 CONECT C19 3 N18 C10 H7 CONECT C10 3 C16 C19 C9 CONECT C9 3 C10 C8 C5 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C4 H9 CONECT C4 3 N7 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 H10 CONECT C5 3 C9 C4 C6 CONECT C6 3 C5 C1 H11 CONECT C1 3 C2 C6 C11 CONECT C11 3 C1 C15 C12 CONECT C15 3 C11 N14 H12 CONECT N14 3 C15 C20 N13 CONECT C20 4 N14 H13 H14 H15 CONECT N13 2 N14 C12 CONECT C12 3 C11 N13 H16 CONECT H1 1 C23 CONECT H2 1 C25 CONECT H3 1 C26 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 C16 CONECT H7 1 C19 CONECT H8 1 C8 CONECT H9 1 N7 CONECT H10 1 C2 CONECT H11 1 C6 CONECT H12 1 C15 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C12 END HET 3DK 45 HETNAM 3DK 3-[1-(2,5-difluorobenzyl)-1H-pyrazol-4-yl]-5-(1-methyl- HETNAM 2 3DK 1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine FORMUL 3DK C21 H16 F2 N6 RESIDUE 3DL 34 CONECT O3 1 C17 CONECT C17 3 O3 O2 C1 CONECT O2 2 C17 H1 CONECT C1 3 C17 C6 C2 CONECT C6 3 C1 C5 H2 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 C3 C7 CONECT C3 3 C4 C2 H4 CONECT C2 3 C1 C3 H5 CONECT C7 3 C4 N2 C8 CONECT N2 2 C7 C10 CONECT C10 3 N2 C9 C11 CONECT C9 3 C10 N1 H6 CONECT N1 2 C9 C8 CONECT C8 3 C7 N1 H7 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H8 CONECT C15 3 C16 O1 C14 CONECT O1 2 C15 H9 CONECT C14 3 C15 C13 H10 CONECT C13 3 C14 C12 H11 CONECT C12 3 C11 C13 H12 CONECT H1 1 O2 CONECT H2 1 C6 CONECT H3 1 C5 CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 C9 CONECT H7 1 C8 CONECT H8 1 C16 CONECT H9 1 O1 CONECT H10 1 C14 CONECT H11 1 C13 CONECT H12 1 C12 END HET 3DL 34 HETNAM 3DL 4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid FORMUL 3DL C17 H12 N2 O3 RESIDUE 3DM 21 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 C7 CONECT C7 4 O2 H7 H7A H7B CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O3 CONECT O3 2 C6 C8 CONECT C8 4 O3 H8 H8A H8B CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET 3DM 21 HETNAM 3DM 2,6-dimethoxyphenol FORMUL 3DM C8 H10 O3 RESIDUE 3DO 23 CONECT C2 4 C3 O2 C1 H1 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H7 CONECT O1 2 C1 H8 CONECT O6 2 C6 H9 CONECT O5 2 C5 C1 CONECT O4 2 C4 H10 CONECT O2 2 C2 H11 CONECT C1 4 C2 O1 O5 H12 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 O1 CONECT H9 1 O6 CONECT H10 1 O4 CONECT H11 1 O2 CONECT H12 1 C1 END HET 3DO 23 HETNAM 3DO 3-deoxy-beta-D-ribo-hexopyranose FORMUL 3DO C6 H12 O5 RESIDUE 3DP 47 CONECT CAA 4 CAG HAA1 HAA2 HAA3 CONECT CAG 4 CAA CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAN HAL1 HAL2 CONECT CAN 4 CAL NAQ HAN1 HAN2 CONECT NAQ 4 CAN CAB CAC CAO CONECT CAB 4 NAQ HAB1 HAB2 HAB3 CONECT CAC 4 NAQ HAC1 HAC2 HAC3 CONECT CAO 4 NAQ CAM HAO1 HAO2 CONECT CAM 4 CAO CAP HAM1 HAM2 CONECT CAP 4 CAM SAR HAP1 HAP2 CONECT SAR 4 CAP OAF OAE OAD CONECT OAF 1 SAR CONECT OAE 1 SAR CONECT OAD 1 SAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAP1 1 CAP CONECT HAP2 1 CAP END HET 3DP 47 HETNAM 3DP 3-(N,N-DIMETHYLOCTYLAMMONIO)PROPANESULFONATE FORMUL 3DP C13 H29 N1 O3 S1 RESIDUE 3DQ 40 CONECT CAA 4 OAN HAA1 HAA2 HAA3 CONECT OAN 2 CAA CAR CONECT CAR 3 OAN CAK CAJ CONECT CAK 3 CAR CAI HAK CONECT CAI 3 CAK CAQ HAI CONECT CAJ 3 CAR CAH HAJ CONECT CAH 3 CAJ CAQ HAH CONECT CAQ 3 CAI CAH CAL CONECT CAL 4 CAQ CAU HAL1 HAL2 CONECT CAU 4 CAL CAP CAV HAU CONECT CAP 3 CAU OAC CAT CONECT OAC 1 CAP CONECT CAT 4 CAP OAF CAS HAT CONECT OAF 2 CAT HAF CONECT CAS 4 CAT OAE CAM HAS CONECT OAE 2 CAS HAE CONECT CAM 4 CAS CAV HAM1 HAM2 CONECT CAV 4 CAU CAM CAO OAG CONECT CAO 3 CAV OAB OAD CONECT OAB 1 CAO CONECT OAD 2 CAO HAD CONECT OAG 2 CAV HAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAF 1 OAF CONECT HAS 1 CAS CONECT HAE 1 OAE CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAG 1 OAG CONECT HAD 1 OAD END HET 3DQ 40 HETNAM 3DQ (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydrox HETNAM 2 3DQ y-3-oxocyclohexane-1-carboxylic acid FORMUL 3DQ C15 H18 O7 RESIDUE 3DR 23 CONECT O5' 2 P C5' CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4'1 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' H1'1 H1'2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4'1 1 C4' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 3DR 23 HETSYN 3DR ABASIC DIDEOXYRIBOSE HETNAM 3DR 1',2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE FORMUL 3DR C5 H11 O6 P1 RESIDUE 3DS 20 CONECT OAA 1 CAH CONECT OAB 1 CAI CONECT OAC 2 CAH HOAC CONECT OAD 2 CAK HOAD CONECT OAE 2 CAL HOAE CONECT CAF 3 CAI CAJ HAF CONECT CAG 4 CAJ CAK HAG HAGA CONECT CAH 3 OAA OAC CAJ CONECT CAI 3 OAB CAF CAL CONECT CAJ 3 CAF CAG CAH CONECT CAK 4 OAD CAG CAL HAK CONECT CAL 4 OAE CAI CAK HAL CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAK 1 CAK CONECT HAL 1 CAL END HET 3DS 20 HETSYN 3DS 3-dehydroshikimate HETNAM 3DS (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic HETNAM 2 3DS acid FORMUL 3DS C7 H8 O5 RESIDUE 3DT 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 CN CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 H7 H7A H7B CONECT CN 4 N3 HN HNA HNB CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HN 1 CN CONECT HNA 1 CN CONECT HNB 1 CN CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET 3DT 34 HETNAM 3DT 3-methylthymidine FORMUL 3DT C11 H16 N2 O5 RESIDUE 3DU 35 CONECT OP3 1 P CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 2 P H1 CONECT OP2 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' O2' C1' H8 CONECT O2' 2 C2' H9 CONECT C1' 4 O4' C2' N1 H10 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 H11 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 H12 CONECT C5 3 C4 C6 H13 CONECT C6 3 N1 C5 H14 CONECT H1 1 OP1 CONECT H2 1 OP2 CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C1' CONECT H11 1 C3 CONECT H12 1 O4 CONECT H13 1 C5 CONECT H14 1 C6 END HET 3DU 35 HETSYN 3DU 3-deazauridine 5'-monophosphate HETNAM 3DU 4-hydroxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin HETNAM 2 3DU -2(1H)-one FORMUL 3DU C10 H14 N1 O9 P1 RESIDUE 3DV 36 CONECT O2 2 C11 H1 CONECT C11 3 O2 O1 C8 CONECT O1 1 C11 CONECT C8 3 C11 C7 C9 CONECT C7 3 C8 C6 H2 CONECT C6 3 C7 C5 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C5 H5 CONECT C5 3 C6 C10 C1 CONECT C1 3 C5 N2 C2 CONECT N2 2 C1 C4 CONECT C4 3 N2 C3 C12 CONECT C3 3 C4 N1 H6 CONECT N1 2 C3 C2 CONECT C2 3 C1 N1 N3 CONECT N3 3 C2 H7 H8 CONECT C12 3 C4 C17 C13 CONECT C17 3 C12 C16 H9 CONECT C16 3 C17 O3 C15 CONECT O3 2 C16 H10 CONECT C15 3 C16 C14 H11 CONECT C14 3 C15 C13 H12 CONECT C13 3 C12 C14 H13 CONECT H1 1 O2 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C3 CONECT H7 1 N3 CONECT H8 1 N3 CONECT H9 1 C17 CONECT H10 1 O3 CONECT H11 1 C15 CONECT H12 1 C14 CONECT H13 1 C13 END HET 3DV 36 HETNAM 3DV 4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid FORMUL 3DV C17 H13 N3 O3 RESIDUE 3DW 50 CONECT O2 2 C22 H1 CONECT C22 3 O2 O1 C9 CONECT O1 1 C22 CONECT C9 3 C22 N3 C8 CONECT N3 2 C9 C10 CONECT C10 3 N3 C7 H2 CONECT C7 3 C10 N2 C6 CONECT N2 3 C7 C2 H3 CONECT C2 3 N2 C1 N1 CONECT C8 3 C9 C6 H4 CONECT C6 3 C7 C8 C1 CONECT C1 3 C2 C6 C5 CONECT C5 3 C1 C4 H5 CONECT C4 3 C5 C3 C11 CONECT C3 3 C4 N1 H6 CONECT N1 2 C2 C3 CONECT C11 3 C4 C16 C12 CONECT C16 3 C11 C15 H7 CONECT C15 3 C16 C14 H8 CONECT C14 3 C15 C13 N4 CONECT C13 3 C14 C12 H9 CONECT C12 3 C11 C13 H10 CONECT N4 3 C14 C20 C17 CONECT C20 4 N4 C19 H11 H12 CONECT C19 4 C20 N5 H13 H14 CONECT N5 3 C19 C21 C18 CONECT C21 4 N5 H16 H17 H18 CONECT C18 4 N5 C17 H19 H20 CONECT C17 4 N4 C18 H21 H22 CONECT H1 1 O2 CONECT H2 1 C10 CONECT H3 1 N2 CONECT H4 1 C8 CONECT H5 1 C5 CONECT H6 1 C3 CONECT H7 1 C16 CONECT H8 1 C15 CONECT H9 1 C13 CONECT H10 1 C12 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C17 CONECT H22 1 C17 END HET 3DW 50 HETNAM 3DW 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5 HETNAM 2 3DW ,4-c']dipyridine-6-carboxylic acid FORMUL 3DW C22 H21 N5 O2 RESIDUE 3DX 48 CONECT N6 1 C22 CONECT C22 2 N6 C9 CONECT C9 3 C22 N3 C8 CONECT N3 2 C9 C10 CONECT C10 3 N3 C7 H1 CONECT C7 3 C10 N2 C6 CONECT N2 3 C7 C2 H2 CONECT C2 3 N2 C1 N1 CONECT C8 3 C9 C6 H3 CONECT C6 3 C7 C8 C1 CONECT C1 3 C2 C6 C5 CONECT C5 3 C1 C4 H4 CONECT C4 3 C5 C3 C11 CONECT C3 3 C4 N1 H5 CONECT N1 2 C2 C3 CONECT C11 3 C4 C16 C12 CONECT C16 3 C11 C15 H6 CONECT C15 3 C16 C14 H7 CONECT C14 3 C15 C13 N4 CONECT C13 3 C14 C12 H8 CONECT C12 3 C11 C13 H9 CONECT N4 3 C14 C20 C17 CONECT C20 4 N4 C19 H10 H11 CONECT C19 4 C20 N5 H12 H13 CONECT N5 3 C19 C21 C18 CONECT C21 4 N5 H15 H16 H17 CONECT C18 4 N5 C17 H18 H19 CONECT C17 4 N4 C18 H20 H21 CONECT H1 1 C10 CONECT H2 1 N2 CONECT H3 1 C8 CONECT H4 1 C5 CONECT H5 1 C3 CONECT H6 1 C16 CONECT H7 1 C15 CONECT H8 1 C13 CONECT H9 1 C12 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C17 CONECT H21 1 C17 END HET 3DX 48 HETNAM 3DX 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5 HETNAM 2 3DX ,4-c']dipyridine-6-carbonitrile FORMUL 3DX C22 H20 N6 RESIDUE 3DY 21 CONECT C1 4 C2 O1 O5 H9 CONECT C2 4 C1 C3 O2 H1 CONECT C3 4 C2 C4 O3 H2 CONECT C4 4 C3 C5 O4 H3 CONECT C5 4 C4 C6 O5 H4 CONECT C6 4 C5 O3 H5 H6 CONECT O1 2 C1 H10 CONECT O2 2 C2 H7 CONECT O3 2 C3 C6 CONECT O4 2 C4 H8 CONECT O5 2 C1 C5 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 O2 CONECT H8 1 O4 CONECT H9 1 C1 CONECT H10 1 O1 END HET 3DY 21 HETNAM 3DY 3,6-anhydro-beta-L-galactopyranose FORMUL 3DY C6 H10 O5 RESIDUE 3DZ 54 CONECT OAA 1 CAB CONECT CAB 3 OAA OAC CAD CONECT OAC 2 CAB H1 CONECT CAD 4 CAB CAE CAL H2 CONECT CAE 4 CAD CAF H3 H4 CONECT CAF 3 CAE CAK CAG CONECT CAK 3 CAF CAJ H5 CONECT CAJ 3 CAK CAI H6 CONECT CAI 3 CAJ CAH H7 CONECT CAH 3 CAI CAZ CAG CONECT CAZ 4 CAH NBA H8 H9 CONECT NBA 3 CAZ H10 H11 CONECT CAG 3 CAF CAH H13 CONECT CAL 4 CAD PAM H14 H15 CONECT PAM 4 CAL OAN OAO CAP CONECT OAN 1 PAM CONECT OAO 2 PAM H16 CONECT CAP 4 PAM NAQ CAR H17 CONECT NAQ 3 CAP H18 H19 CONECT CAR 4 CAP CAS H21 H22 CONECT CAS 4 CAR CAT H23 H24 CONECT CAT 3 CAS CAU CAY CONECT CAU 3 CAT CAV H25 CONECT CAY 3 CAT CAX H26 CONECT CAX 3 CAY CAW H27 CONECT CAW 3 CAX CAV H28 CONECT CAV 3 CAU CAW H29 CONECT H1 1 OAC CONECT H2 1 CAD CONECT H3 1 CAE CONECT H4 1 CAE CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAI CONECT H8 1 CAZ CONECT H9 1 CAZ CONECT H10 1 NBA CONECT H11 1 NBA CONECT H13 1 CAG CONECT H14 1 CAL CONECT H15 1 CAL CONECT H16 1 OAO CONECT H17 1 CAP CONECT H18 1 NAQ CONECT H19 1 NAQ CONECT H21 1 CAR CONECT H22 1 CAR CONECT H23 1 CAS CONECT H24 1 CAS CONECT H25 1 CAU CONECT H26 1 CAY CONECT H27 1 CAX CONECT H28 1 CAW CONECT H29 1 CAV END HET 3DZ 54 HETNAM 3DZ (2S)-2-[3-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-p HETNAM 2 3DZ henylpropyl](hydroxy)phosphoryl]propanoic acid FORMUL 3DZ C20 H27 N2 O4 P1 RESIDUE 3E1 38 CONECT C1 3 C2 C6 N CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C31 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT N 3 C1 C H4 CONECT C 3 N CM O11 CONECT CM 4 C H5 H6 H7 CONECT O4 2 C4 H8 CONECT O11 1 C CONECT C11 3 C21 C61 N1 CONECT C21 3 C11 C31 H9 CONECT C31 3 C3 C21 C41 CONECT C41 3 C31 C51 O41 CONECT C51 3 C41 C61 H10 CONECT C61 3 C11 C51 H11 CONECT N1 3 C11 C91 H12 CONECT C91 3 N1 CM1 O12 CONECT CM1 4 C91 H13 H14 H15 CONECT O41 2 C41 H16 CONECT O12 1 C91 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 N CONECT H5 1 CM CONECT H6 1 CM CONECT H7 1 CM CONECT H8 1 O4 CONECT H9 1 C21 CONECT H10 1 C51 CONECT H11 1 C61 CONECT H12 1 N1 CONECT H13 1 CM1 CONECT H14 1 CM1 CONECT H15 1 CM1 CONECT H16 1 O41 END HET 3E1 38 HETSYN 3E1 acetaminophen dimer HETNAM 3E1 N,N'-(6,6'-dihydroxybiphenyl-3,3'-diyl)diacetamide FORMUL 3E1 C16 H16 N2 O4 RESIDUE 3E2 26 CONECT N1 3 C2 C8 C21 CONECT C2 4 N1 C3 H1 H2 CONECT C3 3 C2 O4 O5 CONECT O4 2 C3 H3 CONECT O5 1 C3 CONECT C8 3 N1 N9 C14 CONECT N9 2 C8 C10 CONECT C10 3 N9 S11 N12 CONECT S11 1 C10 CONECT N12 3 C10 N13 H4 CONECT N13 2 N12 C14 CONECT C14 3 C8 N13 C15 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H5 CONECT C17 3 C16 C18 H6 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C21 H8 CONECT C21 3 N1 C15 C19 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 O4 CONECT H5 1 C16 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H4 1 N12 END HET 3E2 26 HETNAM 3E2 (3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5- HETNAM 2 3E2 yl)acetic acid FORMUL 3E2 C11 H8 N4 O2 S1 RESIDUE 3E3 43 CONECT N1 3 C7 H30 H2 CONECT C7 4 N1 C8 C12 H31 CONECT C8 4 C7 C9 H32 H33 CONECT C9 4 C8 C11 C10 H34 CONECT C11 4 C9 H35 H36 H37 CONECT C10 4 C9 H38 H39 H40 CONECT C12 4 C7 O2 C13 H41 CONECT O2 2 C12 H42 CONECT C13 3 C12 O1 N2 CONECT O1 1 C13 CONECT N2 3 C13 C14 H43 CONECT C14 3 N2 C21 C15 CONECT C21 3 C14 C20 H44 CONECT C20 3 C21 C18 H45 CONECT C18 3 C20 C19 C17 CONECT C19 4 C18 H46 H47 H48 CONECT C17 3 C18 C15 H49 CONECT C15 3 C14 C17 C16 CONECT C16 4 C15 H50 H51 H52 CONECT H30 1 N1 CONECT H31 1 C7 CONECT H32 1 C8 CONECT H33 1 C8 CONECT H34 1 C9 CONECT H35 1 C11 CONECT H36 1 C11 CONECT H37 1 C11 CONECT H38 1 C10 CONECT H39 1 C10 CONECT H40 1 C10 CONECT H41 1 C12 CONECT H42 1 O2 CONECT H43 1 N2 CONECT H44 1 C21 CONECT H45 1 C20 CONECT H46 1 C19 CONECT H47 1 C19 CONECT H48 1 C19 CONECT H49 1 C17 CONECT H50 1 C16 CONECT H51 1 C16 CONECT H52 1 C16 CONECT H2 1 N1 END HET 3E3 43 HETNAM 3E3 (2S,3S)-3-amino-N-(2,4-dimethylphenyl)-2-hydroxy-5-meth HETNAM 2 3E3 ylhexanamide FORMUL 3E3 C15 H24 N2 O2 RESIDUE 3E4 74 CONECT C21 4 C22 C20 H1 H2 CONECT C22 4 C21 C23 H3 H4 CONECT C23 4 C22 N6 C24 H5 CONECT N6 3 C23 H6 H7 CONECT C24 4 C23 C25 H9 H10 CONECT C25 4 C24 C20 H11 H12 CONECT C20 4 C21 C25 N4 H13 CONECT N4 3 C20 C12 H14 CONECT C12 3 N4 N2 N3 CONECT N2 2 C12 C11 CONECT N3 2 C12 C15 CONECT C15 3 N3 C13 H15 CONECT C13 3 C15 C11 H16 CONECT C11 3 N2 C13 C14 CONECT C14 3 C11 C16 C19 CONECT C16 3 C14 C17 H17 CONECT C17 3 C16 C18 H18 CONECT C18 3 C17 N5 H19 CONECT N5 2 C18 C19 CONECT C19 3 C14 N5 O1 CONECT O1 2 C19 C4 CONECT C4 3 O1 C5 C3 CONECT C5 3 C4 C26 C6 CONECT C26 4 C5 H20 H21 H22 CONECT C6 3 C5 C1 H23 CONECT C3 3 C4 C10 C2 CONECT C10 3 C3 C9 H24 CONECT C9 3 C10 C8 H25 CONECT C8 3 C9 C7 H26 CONECT C7 3 C8 C2 H27 CONECT C2 3 C3 C7 C1 CONECT C1 3 C6 C2 N1 CONECT N1 3 C1 S1 H28 CONECT S1 4 N1 O2 O3 C27 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C27 3 S1 C32 C28 CONECT C32 3 C27 C31 H29 CONECT C31 3 C32 C30 H30 CONECT C30 3 C31 C29 H31 CONECT C29 3 C30 C28 H32 CONECT C28 3 C27 C29 CL1 CONECT CL1 1 C28 CONECT H1 1 C21 CONECT H2 1 C21 CONECT H3 1 C22 CONECT H4 1 C22 CONECT H5 1 C23 CONECT H6 1 N6 CONECT H7 1 N6 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C25 CONECT H12 1 C25 CONECT H13 1 C20 CONECT H14 1 N4 CONECT H15 1 C15 CONECT H16 1 C13 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C6 CONECT H24 1 C10 CONECT H25 1 C9 CONECT H26 1 C8 CONECT H27 1 C7 CONECT H28 1 N1 CONECT H29 1 C32 CONECT H30 1 C31 CONECT H31 1 C30 CONECT H32 1 C29 END HET 3E4 74 HETNAM 3E4 N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4 HETNAM 2 3E4 -yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chloro HETNAM 3 3E4 benzenesulfonamide FORMUL 3E4 C32 H31 Cl1 N6 O3 S1 RESIDUE 3E5 97 CONECT O5 1 C27 CONECT C27 3 O5 O4 N3 CONECT O4 2 C27 C28 CONECT C28 4 O4 C29 H1 H2 CONECT C29 3 C28 C34 C30 CONECT C34 3 C29 C33 H3 CONECT C33 3 C34 C32 H4 CONECT C32 3 C33 C31 H5 CONECT C31 3 C32 C30 H6 CONECT C30 3 C29 C31 H7 CONECT N3 3 C27 C22 H8 CONECT C22 4 N3 C C23 H9 CONECT C 3 C22 O N CONECT O 1 C CONECT C23 4 C22 C24 H10 H11 CONECT C24 4 C23 C25 C26 H12 CONECT C25 4 C24 H16 H17 H18 CONECT C26 4 C24 H13 H14 H15 CONECT N 3 C C1 H19 CONECT C1 4 N C6 C2 H20 CONECT C6 3 C1 O3 N1 CONECT O3 1 C6 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H23 CONECT C4 4 C3 H27 H28 H29 CONECT C5 4 C3 H24 H25 H26 CONECT N1 3 C6 C7 H30 CONECT C7 4 N1 C8 C12 H31 CONECT C8 4 C7 C9 H32 H33 CONECT C9 4 C8 C11 C10 H34 CONECT C11 4 C9 H35 H36 H37 CONECT C10 4 C9 H38 H39 H40 CONECT C12 4 C7 O2 C13 H41 CONECT O2 2 C12 H42 CONECT C13 3 C12 O1 N2 CONECT O1 1 C13 CONECT N2 3 C13 C14 H43 CONECT C14 3 N2 C21 C15 CONECT C21 3 C14 C20 H44 CONECT C20 3 C21 C18 H45 CONECT C18 3 C20 C19 C17 CONECT C19 4 C18 H46 H47 H48 CONECT C17 3 C18 C15 H49 CONECT C15 3 C14 C17 C16 CONECT C16 4 C15 H50 H51 H52 CONECT H1 1 C28 CONECT H2 1 C28 CONECT H3 1 C34 CONECT H4 1 C33 CONECT H5 1 C32 CONECT H6 1 C31 CONECT H7 1 C30 CONECT H8 1 N3 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H19 1 N CONECT H20 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C3 CONECT H27 1 C4 CONECT H28 1 C4 CONECT H29 1 C4 CONECT H24 1 C5 CONECT H25 1 C5 CONECT H26 1 C5 CONECT H30 1 N1 CONECT H31 1 C7 CONECT H32 1 C8 CONECT H33 1 C8 CONECT H34 1 C9 CONECT H35 1 C11 CONECT H36 1 C11 CONECT H37 1 C11 CONECT H38 1 C10 CONECT H39 1 C10 CONECT H40 1 C10 CONECT H41 1 C12 CONECT H42 1 O2 CONECT H43 1 N2 CONECT H44 1 C21 CONECT H45 1 C20 CONECT H46 1 C19 CONECT H47 1 C19 CONECT H48 1 C19 CONECT H49 1 C17 CONECT H50 1 C16 CONECT H51 1 C16 CONECT H52 1 C16 END HET 3E5 97 HETNAM 3E5 N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dim HETNAM 2 3E5 ethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}- HETNAM 3 3E5 L-leucinamide FORMUL 3E5 C35 H52 N4 O6 RESIDUE 3E8 65 CONECT C1 3 C2 C3 C7 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 C36 CONECT C5 3 C3 C6 H3 CONECT C6 3 C4 C5 H4 CONECT C7 3 C1 C8 N9 CONECT C8 3 C7 C10 H5 CONECT C12 3 N11 O27 C10 CONECT C15 3 C17 C14 H6 CONECT C16 3 C18 C14 H7 CONECT C17 3 C15 C19 H8 CONECT C18 3 C16 C19 C20 CONECT C19 3 C17 C18 H9 CONECT N22 2 C24 C20 CONECT C23 3 C25 N21 H10 CONECT C24 3 N22 C25 H11 CONECT O26 2 C25 C28 CONECT C30 4 C32 C29 H12 H13 CONECT C31 4 C33 C29 H14 H15 CONECT C32 4 C30 N34 H16 H17 CONECT C33 4 C31 N34 H18 H19 CONECT C35 4 N34 H20 H21 H22 CONECT C36 2 C4 N37 CONECT N37 1 C36 CONECT N9 2 C7 N11 CONECT N11 3 C12 N9 C13 CONECT O27 1 C12 CONECT C10 3 C8 C12 H23 CONECT C13 4 N11 C14 H24 H25 CONECT C14 3 C15 C16 C13 CONECT C20 3 C18 N22 N21 CONECT C25 3 C23 C24 O26 CONECT N21 2 C23 C20 CONECT C28 4 O26 C29 H26 H27 CONECT C29 4 C30 C31 C28 H28 CONECT N34 3 C32 C33 C35 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C19 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C30 CONECT H13 1 C30 CONECT H14 1 C31 CONECT H15 1 C31 CONECT H16 1 C32 CONECT H17 1 C32 CONECT H18 1 C33 CONECT H19 1 C33 CONECT H20 1 C35 CONECT H21 1 C35 CONECT H22 1 C35 CONECT H23 1 C10 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C28 CONECT H27 1 C28 CONECT H28 1 C29 END HET 3E8 65 HETNAM 3E8 3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2 HETNAM 2 3E8 -yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitril HETNAM 3 3E8 e FORMUL 3E8 C29 H28 N6 O2 RESIDUE 3E9 54 CONECT C1 4 O1 C2 H1 H2 CONECT O1 2 C1 PA CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C4 C5 H5 CONECT C4 4 C3 H6 H7 H8 CONECT C5 4 C3 C6 H9 H10 CONECT C6 4 C5 C7 H11 H12 CONECT C7 3 C6 C8 H13 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 H14 H15 H16 CONECT C9 4 C8 C11 H17 H18 CONECT C11 4 C9 C12 H19 H20 CONECT C12 3 C11 C13 H21 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H22 H23 H24 CONECT C15 4 C13 H25 H26 H27 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 2 PA H28 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H29 CONECT O2B 2 PB H30 CONECT O3B 1 PB CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C7 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C14 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 O1A CONECT H29 1 O1B CONECT H30 1 O2B END HET 3E9 54 HETNAM 3E9 (3S,6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl trihydrog HETNAM 2 3E9 en diphosphate FORMUL 3E9 C15 H30 O7 P2 RESIDUE 3EA 57 CONECT C13 4 C12 H131 H132 H133 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 3 C11 C5 C9 CONECT C5 3 C10 O4 C6 CONECT O4 2 C5 N3 CONECT N3 2 O4 C2 CONECT C2 3 N3 C1 C6 CONECT C1 4 C2 F34 F33 F32 CONECT F34 1 C1 CONECT F33 1 C1 CONECT F32 1 C1 CONECT C6 3 C5 C2 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 O14 CONECT O14 2 C9 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 3 O18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 N27 CONECT C21 3 C20 C22 C25 CONECT C25 3 C21 C26 H25 CONECT C26 3 C25 N27 H26 CONECT N27 3 C22 C26 C28 CONECT C28 4 N27 C29 H281 H282 CONECT C29 3 C28 O31 O30 CONECT O31 2 C29 H31 CONECT O30 1 C29 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 O31 END HET 3EA 57 HETNAM 3EA 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-Y HETNAM 2 3EA LOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID FORMUL 3EA C24 H23 F3 N2 O5 RESIDUE 3EB 24 CONECT C 3 O CA OXT CONECT O 2 C H CONECT CA 4 C C2 HA1C HA2C CONECT OAB 1 CAL CONECT OAD 2 CAL HAD CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAM C2 CONECT CAH 3 CAF CAN HAH CONECT CAL 3 OAB OAD CAN CONECT CAM 3 CAG CAN HAM CONECT CAN 3 CAH CAL CAM CONECT OXT 1 C CONECT C2 4 CA CAG H21C H22C CONECT H 1 O CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAM 1 CAM END HET 3EB 24 HETNAM 3EB 3-(2-CARBOXYETHYL)BENZOIC ACID FORMUL 3EB C10 H10 O4 RESIDUE 3EC 23 CONECT OAI 1 CAL CONECT CAL 3 OAI CAK H1 CONECT CAK 3 CAL OAJ CAH CONECT OAJ 2 CAK CAF CONECT CAH 3 CAK CAG H2 CONECT CAG 3 CAH CAF H3 CONECT CAF 3 OAJ CAG CAE CONECT CAE 4 CAF SAD H4 H5 CONECT SAD 2 CAE CAC CONECT CAC 4 SAD CAB H6 H7 CONECT CAB 4 CAC NAA H8 H9 CONECT NAA 3 CAB H10 H11 CONECT H1 1 CAL CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CAE CONECT H5 1 CAE CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 NAA CONECT H11 1 NAA END HET 3EC 23 HETNAM 3EC 5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carbaldehyde FORMUL 3EC C8 H11 N1 O2 S1 RESIDUE 3EE 24 CONECT O1 1 C2 CONECT C2 3 O1 C3 C1 CONECT C3 4 C2 C9 H1 H2 CONECT C9 3 C3 O2 C10 CONECT O2 1 C9 CONECT C10 3 C9 O3 O4 CONECT O3 2 C10 H3 CONECT O4 1 C10 CONECT C1 3 C2 C4 C5 CONECT C4 3 C1 N C6 CONECT N 3 C4 H4 H5 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C7 H7 CONECT C7 3 C8 C5 H8 CONECT C5 3 C1 C7 H9 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 O3 CONECT H4 1 N CONECT H5 1 N CONECT H6 1 C6 CONECT H7 1 C8 CONECT H8 1 C7 CONECT H9 1 C5 END HET 3EE 24 HETNAM 3EE 4-(2-aminophenyl)-2,4-dioxobutanoic acid FORMUL 3EE C10 H9 N1 O4 RESIDUE 3EF 89 CONECT OAB 1 CBM CONECT CAH 3 CAK CAL HAH CONECT CAK 3 CAH CAQ HAK CONECT CAL 3 CAH CAR HAL CONECT CAQ 3 CAK CBP HAQ CONECT CAR 3 CAL CBP HAR CONECT CBB 4 OBJ CBP HBB HBBA CONECT OBJ 2 CBB CBM CONECT CBM 3 OAB OBJ NBI CONECT CBP 3 CAQ CAR CBB CONECT OAD 1 PBY CONECT PBY 4 OAD OAG CBX CBF CONECT OAG 2 PBY HOAG CONECT CBX 4 PBY NBI CBE HBX CONECT NBI 3 CBM CBX HNBI CONECT CBE 4 CBX CBQ HBE HBEA CONECT CBQ 3 CBE CAS CAT CONECT CAS 3 CBQ CAM HAS CONECT CAM 3 CAS CAI HAM CONECT CAI 3 CAM CAN HAI CONECT CAN 3 CAI CAT HAN CONECT CAT 3 CBQ CAN HAT CONECT OAC 1 CBN CONECT CAJ 3 CAO CAP HAJ CONECT CAO 3 CAJ CAU HAO CONECT CAP 3 CAJ CAV HAP CONECT CAU 3 CAO CBT HAU CONECT CAV 3 CAP CBT HAV CONECT CBA 3 CBS CBU HBAA CONECT CBC 4 CBS CBV HBC HBCA CONECT CBF 4 PBY CBV HBF HBFA CONECT NBG 2 OBK CBU CONECT OBK 2 NBG CBS CONECT CBN 3 OAC CBV N CONECT CBS 3 CBA CBC OBK CONECT CBT 3 CAU CAV CBU CONECT CBU 3 CBA NBG CBT CONECT CBV 4 CBC CBF CBN HBV CONECT N 3 CBN CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT OXT 2 C HOXT CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HOAG 1 OAG CONECT HBX 1 CBX CONECT HNBI 1 NBI CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HAS 1 CAS CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAN 1 CAN CONECT HAT 1 CAT CONECT HAJ 1 CAJ CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HBAA 1 CBA CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBV 1 CBV CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HOXT 1 OXT END HET 3EF 89 HETNAM 3EF N-{(2S)-3-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-p HETNAM 2 3EF henylethyl](hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol HETNAM 3 3EF -5-yl)methyl]propanoyl}-L-tyrosine FORMUL 3EF C38 H38 N3 O9 P1 RESIDUE 3EG 16 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT FAC 1 CG CONECT FAD 1 CG CONECT FAE 1 CG CONECT CG 4 CB FAC FAD FAE CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HXT 1 OXT END HET 3EG 16 HETNAM 3EG (2S)-2-amino-4,4,4-trifluorobutanoic acid FORMUL 3EG C4 H6 F3 N1 O2 RESIDUE 3EH 70 CONECT C1 3 C2 C3 C12 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 H3 CONECT C5 3 C3 C6 O22 CONECT C6 3 C4 C5 O23 CONECT C7 3 N8 S9 O21 CONECT N10 2 C12 N8 CONECT C11 4 C12 S9 H4 H5 CONECT C12 3 C1 N10 C11 CONECT C15 3 C17 N20 C14 CONECT C16 3 C18 C14 H6 CONECT C17 3 C15 C19 H7 CONECT C18 3 C16 C19 H8 CONECT C19 3 C17 C18 C13 CONECT C24 4 O22 H9 H10 H11 CONECT O28 2 C26 C29 CONECT C30 4 C31 C29 H12 H13 CONECT C31 4 C30 N32 H14 H15 CONECT C33 4 C34 N32 H16 H17 CONECT C34 4 C33 H18 H19 H20 CONECT C35 4 C36 N32 H21 H22 CONECT C36 4 C35 H23 H24 H25 CONECT O27 1 C26 CONECT C26 3 O28 O27 N20 CONECT C29 4 O28 C30 H26 H27 CONECT N32 3 C31 C33 C35 CONECT N20 3 C15 C26 H29 CONECT C14 3 C15 C16 H30 CONECT C13 4 C19 N8 H31 H32 CONECT N8 3 C7 N10 C13 CONECT S9 2 C7 C11 CONECT O21 1 C7 CONECT O22 2 C5 C24 CONECT O23 2 C6 C25 CONECT C25 4 O23 H33 H34 H35 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C18 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C30 CONECT H13 1 C30 CONECT H14 1 C31 CONECT H15 1 C31 CONECT H16 1 C33 CONECT H17 1 C33 CONECT H18 1 C34 CONECT H19 1 C34 CONECT H20 1 C34 CONECT H21 1 C35 CONECT H22 1 C35 CONECT H23 1 C36 CONECT H24 1 C36 CONECT H25 1 C36 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H29 1 N20 CONECT H30 1 C14 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H33 1 C25 CONECT H34 1 C25 CONECT H35 1 C25 END HET 3EH 70 HETNAM 3EH 3-(diethylamino)propyl (3-{[5-(3,4-dimethoxyphenyl)-2-o HETNAM 2 3EH xo-2H-1,3,4-thiadiazin-3(6H)-yl]methyl}phenyl)carbamate FORMUL 3EH C26 H34 N4 O5 S1 RESIDUE 3EJ 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT C10 4 C5 N11 H10 H10A CONECT N11 3 C10 N12 N15 CONECT N12 2 N11 N13 CONECT N13 2 N12 C14 CONECT C14 3 N13 N15 C16 CONECT N15 2 N11 C14 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 C22 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C18 N23 O26 CONECT N23 3 C22 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C27 C31 CONECT O26 1 C22 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 F32 CONECT C31 3 C25 C30 H31 CONECT F32 1 C30 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 END HET 3EJ 49 HETNAM 3EJ 4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-te HETNAM 2 3EJ trazol-2-yl)methyl]benzoic acid FORMUL 3EJ C22 H17 F1 N6 O3 RESIDUE 3EK 59 CONECT C1 4 C2 C6 C7 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C30 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT C7 4 C1 N8 H7 H7A CONECT N8 3 C7 N9 C12 CONECT N9 2 N8 C10 CONECT C10 3 N9 N11 C13 CONECT N11 2 C10 C12 CONECT C12 3 N8 N11 H12 CONECT C13 3 C10 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 C19 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 C20 CONECT C18 3 C13 C17 H18 CONECT C19 4 C15 H19 H19A H19B CONECT C20 3 C17 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C24 H23 H23A CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 F32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 3 C4 O31 O33 CONECT O31 1 C30 CONECT F32 1 C27 CONECT O33 2 C30 HO33 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO33 1 O33 END HET 3EK 59 HETSYN 3EK (1r,4r)-4-((3-(2((4-fluorobenzyl)carbamoyl)-6-methylpyr HETSYN 2 3EK idin-4-yl)-1h-1,2,4-triazol-1-yl)methyl]cyclohexanecarb HETSYN 3 3EK oxylic acid HETNAM 3EK trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyri HETNAM 2 3EK din-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarbo HETNAM 3 3EK xylic acid FORMUL 3EK C24 H26 F1 N5 O3 RESIDUE 3EL 71 CONECT C21 4 C22 C20 H1 H2 CONECT C22 4 C21 C23 H3 H4 CONECT C23 4 C22 N6 C24 H5 CONECT N6 3 C23 H6 H7 CONECT C24 4 C23 C25 H9 H10 CONECT C25 4 C24 C20 H11 H12 CONECT C20 4 C21 C25 N5 H13 CONECT N5 3 C20 C15 H14 CONECT C15 3 N5 N3 N4 CONECT N3 2 C15 C12 CONECT N4 2 C15 C14 CONECT C14 3 N4 C13 H15 CONECT C13 3 C14 C12 H16 CONECT C12 3 N3 C13 C7 CONECT C7 3 C12 C8 C11 CONECT C8 3 C7 C9 H17 CONECT C9 3 C8 C10 H18 CONECT C10 3 C9 N2 H19 CONECT N2 2 C10 C11 CONECT C11 3 C7 N2 O1 CONECT O1 2 C11 C3 CONECT C3 3 O1 C4 C1 CONECT C4 3 C3 C5 H20 CONECT C5 3 C4 C6 H21 CONECT C1 3 C3 C19 C2 CONECT C19 3 C1 C18 H22 CONECT C18 3 C19 C17 H23 CONECT C17 3 C18 C16 H24 CONECT C16 3 C17 C2 H25 CONECT C2 3 C1 C16 C6 CONECT C6 3 C5 C2 N1 CONECT N1 3 C6 S1 H26 CONECT S1 4 N1 O2 O3 C26 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C26 3 S1 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT H1 1 C21 CONECT H2 1 C21 CONECT H3 1 C22 CONECT H4 1 C22 CONECT H5 1 C23 CONECT H6 1 N6 CONECT H7 1 N6 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C25 CONECT H12 1 C25 CONECT H13 1 C20 CONECT H14 1 N5 CONECT H15 1 C14 CONECT H16 1 C13 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C4 CONECT H21 1 C5 CONECT H22 1 C19 CONECT H23 1 C18 CONECT H24 1 C17 CONECT H25 1 C16 CONECT H26 1 N1 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET 3EL 71 HETNAM 3EL N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4 HETNAM 2 3EL -yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide FORMUL 3EL C31 H30 N6 O3 S1 RESIDUE 3EM 108 CONECT C4 3 S3 N5 H1 CONECT C6 4 C2 O7 H2 H3 CONECT C15 4 C14 N58 C44 H4 CONECT C21 3 OD1 O76 N20 CONECT C1 3 C2 N5 H5 CONECT C2 3 C6 C1 S3 CONECT N11 3 C12 C10 H6 CONECT C12 4 N11 C13 C26 H7 CONECT C14 4 C15 C13 H8 H9 CONECT C18 3 C19 O61 N58 CONECT C19 4 C18 N20 C62 H10 CONECT CF5 4 CF4 H11 H12 H13 CONECT CF4 4 CF5 NF1 H14 H15 CONECT NF1 3 CF4 CF2 CE2 CONECT CF2 4 NF1 CF3 H16 H17 CONECT CF3 4 CF2 H18 H19 H20 CONECT CE2 3 NF1 CE1 CE3 CONECT CE1 3 CE2 CD6 H21 CONECT CE3 3 CE2 CE4 H22 CONECT CE4 3 CE3 CD7 H23 CONECT CD7 3 CE4 CD6 CD2 CONECT CD6 3 CE1 CD7 OD5 CONECT OD5 2 CD6 CD4 CONECT CD4 3 OD5 OD4 CD3 CONECT OD4 1 CD4 CONECT CD3 3 CD4 CD2 H24 CONECT CD2 3 CD7 CD3 CD1 CONECT CD1 4 CD2 OD1 H25 H26 CONECT OD1 2 C21 CD1 CONECT O76 1 C21 CONECT N20 3 C21 C19 H27 CONECT C62 4 C19 C68 C64 H28 CONECT C68 4 C62 H29 H30 H31 CONECT C64 4 C62 H32 H33 H34 CONECT O61 1 C18 CONECT N58 3 C15 C18 H35 CONECT C44 4 C15 C45 H36 H37 CONECT C45 3 C44 C48 C52 CONECT C48 3 C45 C49 H38 CONECT C49 3 C48 C50 H39 CONECT C50 3 C49 C51 H40 CONECT C51 3 C50 C52 H41 CONECT C52 3 C45 C51 H42 CONECT C13 4 C12 C14 O41 H43 CONECT O41 2 C13 H44 CONECT C26 4 C12 C28 H45 H46 CONECT C28 3 C26 C31 C35 CONECT C31 3 C28 C32 H47 CONECT C32 3 C31 C33 H48 CONECT C33 3 C32 C34 H49 CONECT C34 3 C33 C35 H50 CONECT C35 3 C28 C34 H51 CONECT C10 3 N11 O24 O7 CONECT O24 1 C10 CONECT O7 2 C6 C10 CONECT S3 2 C4 C2 CONECT N5 2 C4 C1 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C15 CONECT H5 1 C1 CONECT H6 1 N11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C19 CONECT H11 1 CF5 CONECT H12 1 CF5 CONECT H13 1 CF5 CONECT H14 1 CF4 CONECT H15 1 CF4 CONECT H16 1 CF2 CONECT H17 1 CF2 CONECT H18 1 CF3 CONECT H19 1 CF3 CONECT H20 1 CF3 CONECT H21 1 CE1 CONECT H22 1 CE3 CONECT H23 1 CE4 CONECT H24 1 CD3 CONECT H25 1 CD1 CONECT H26 1 CD1 CONECT H27 1 N20 CONECT H28 1 C62 CONECT H29 1 C68 CONECT H30 1 C68 CONECT H31 1 C68 CONECT H32 1 C64 CONECT H33 1 C64 CONECT H34 1 C64 CONECT H35 1 N58 CONECT H36 1 C44 CONECT H37 1 C44 CONECT H38 1 C48 CONECT H39 1 C49 CONECT H40 1 C50 CONECT H41 1 C51 CONECT H42 1 C52 CONECT H43 1 C13 CONECT H44 1 O41 CONECT H45 1 C26 CONECT H46 1 C26 CONECT H47 1 C31 CONECT H48 1 C32 CONECT H49 1 C33 CONECT H50 1 C34 CONECT H51 1 C35 END HET 3EM 108 HETNAM 3EM N~2~-({[7-(diethylamino)-2-oxo-2H-chromen-4-yl]methoxy} HETNAM 2 3EM carbonyl)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3 HETNAM 3 3EM -thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valin HETNAM 4 3EM amide FORMUL 3EM C43 H51 N5 O8 S1 RESIDUE 3EN 73 CONECT C1 3 C2 N5 H1 CONECT C2 3 C1 C6 S3 CONECT C4 3 N5 S3 H2 CONECT C6 4 C2 O7 H3 H4 CONECT C10 3 N11 O24 O7 CONECT C12 4 C13 C26 N11 H5 CONECT C13 4 C12 C14 O41 H6 CONECT C14 4 C13 C15 H7 H8 CONECT C15 4 C14 C44 N58 H9 CONECT N5 2 C1 C4 CONECT C18 3 C19 N58 O61 CONECT C19 4 C18 N20 C62 H10 CONECT C52 3 C51 C45 H11 CONECT C51 3 C52 C50 H12 CONECT C50 3 C51 C49 H13 CONECT C49 3 C50 C48 H14 CONECT C48 3 C49 C45 H15 CONECT C45 3 C52 C48 C44 CONECT C44 4 C15 C45 H16 H17 CONECT N58 3 C15 C18 H18 CONECT O61 1 C18 CONECT N20 3 C19 H19 H20 CONECT C62 4 C19 C68 C64 H22 CONECT C68 4 C62 H23 H24 H25 CONECT C64 4 C62 H26 H27 H28 CONECT O41 2 C13 H29 CONECT C26 4 C12 C28 H30 H31 CONECT C28 3 C26 C31 C35 CONECT C31 3 C28 C32 H32 CONECT C32 3 C31 C33 H33 CONECT C33 3 C32 C34 H34 CONECT C34 3 C33 C35 H35 CONECT C35 3 C28 C34 H36 CONECT N11 3 C10 C12 H37 CONECT O24 1 C10 CONECT O7 2 C6 C10 CONECT S3 2 C2 C4 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C19 CONECT H11 1 C52 CONECT H12 1 C51 CONECT H13 1 C50 CONECT H14 1 C49 CONECT H15 1 C48 CONECT H16 1 C44 CONECT H17 1 C44 CONECT H18 1 N58 CONECT H19 1 N20 CONECT H20 1 N20 CONECT H22 1 C62 CONECT H23 1 C68 CONECT H24 1 C68 CONECT H25 1 C68 CONECT H26 1 C64 CONECT H27 1 C64 CONECT H28 1 C64 CONECT H29 1 O41 CONECT H30 1 C26 CONECT H31 1 C26 CONECT H32 1 C31 CONECT H33 1 C32 CONECT H34 1 C33 CONECT H35 1 C34 CONECT H36 1 C35 CONECT H37 1 N11 END HET 3EN 73 HETNAM 3EN N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5 HETNAM 2 3EN -ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide FORMUL 3EN C28 H36 N4 O4 S1 RESIDUE 3EO 98 CONECT C1 4 C2 O32 H1 H2 CONECT C2 4 C1 C3 N5 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 C6 N5 H6 CONECT C6 3 C4 N9 O8 CONECT C7 3 N18 O17 N5 CONECT C11 4 C12 N9 H7 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C15 3 C16 C14 H11 CONECT C16 3 C15 C20 H12 CONECT C19 4 C21 C22 C20 N18 CONECT C21 4 C19 C20 H13 H14 CONECT O28 1 S25 CONECT C30 4 C31 C26 H15 H16 CONECT C31 4 C30 C26 H17 H18 CONECT C33 3 C34 C35 O32 CONECT C34 3 C33 C36 C39 CONECT C35 3 C33 C37 H19 CONECT C36 3 C34 N38 C41 CONECT C37 3 C35 C43 N38 CONECT C39 3 C34 C40 H20 CONECT C40 3 C39 C42 H21 CONECT S25 4 O28 O27 C26 N23 CONECT O27 1 S25 CONECT C26 4 C30 C31 S25 C29 CONECT C29 4 C26 H22 H23 H24 CONECT N23 3 S25 C22 H25 CONECT C22 3 C19 N23 O24 CONECT O24 1 C22 CONECT C20 4 C16 C19 C21 H26 CONECT C14 4 C15 C13 H27 H28 CONECT C13 4 C12 C14 H29 H30 CONECT N9 3 C6 C11 C10 CONECT C10 4 N9 H31 H32 H33 CONECT O8 1 C6 CONECT N18 3 C7 C19 H34 CONECT O17 1 C7 CONECT N5 3 C2 C4 C7 CONECT O32 2 C1 C33 CONECT C43 3 C37 N45 S44 CONECT N45 2 C43 C47 CONECT C47 3 N45 C48 C46 CONECT C48 4 C47 C50 C49 H38 CONECT C50 4 C48 H39 H40 H41 CONECT C49 4 C48 H42 H43 H44 CONECT C46 3 C47 S44 H45 CONECT S44 2 C43 C46 CONECT N38 2 C36 C37 CONECT C41 3 C36 C42 H47 CONECT C42 3 C40 C41 O51 CONECT O51 2 C42 C52 CONECT C52 4 O51 H48 H49 H50 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C31 CONECT H18 1 C31 CONECT H19 1 C35 CONECT H20 1 C39 CONECT H21 1 C40 CONECT H22 1 C29 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 N23 CONECT H26 1 C20 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C13 CONECT H30 1 C13 CONECT H31 1 C10 CONECT H32 1 C10 CONECT H33 1 C10 CONECT H34 1 N18 CONECT H38 1 C48 CONECT H39 1 C50 CONECT H40 1 C50 CONECT H41 1 C50 CONECT H42 1 C49 CONECT H43 1 C49 CONECT H44 1 C49 CONECT H45 1 C46 CONECT H47 1 C41 CONECT H48 1 C52 CONECT H49 1 C52 CONECT H50 1 C52 END HET 3EO 98 HETNAM 3EO (4R,6S,7Z,15S,17S)-17-[({7-methoxy-2-[4-(propan-2-yl)-1 HETNAM 2 3EO ,3-thiazol-2-yl]quinolin-4-yl}oxy)methyl]-13-methyl-N-[ HETNAM 3 3EO (1-methylcyclopropyl)sulfonyl]-2,14-dioxo-1,3,13-triaza HETNAM 4 3EO tricyclo[13.2.0.0~4,6~]heptadec-7-ene-4-carboxamide FORMUL 3EO C37 H46 N6 O7 S2 RESIDUE 3EP 22 CONECT P1 3 C1 C3 C5 CONECT C1 4 P1 C2 H12 H11 CONECT C2 4 C1 H23 H22 H21 CONECT C3 4 P1 C4 H32 H31 CONECT C4 4 C3 H43 H42 H41 CONECT C5 4 P1 C6 H52 H51 CONECT C6 4 C5 H63 H62 H61 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H23 1 C2 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H43 1 C4 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H63 1 C6 CONECT H62 1 C6 CONECT H61 1 C6 END HET 3EP 22 HETNAM 3EP TRIETHYLPHOSPHANE FORMUL 3EP C6 H15 P1 RESIDUE 3EQ 69 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 S21 CONECT C6 3 N5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C6 C10 C12 CONECT C12 4 C11 H12 H12A H12B CONECT C13 3 C10 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 S17 C19 CONECT S17 2 C16 C18 CONECT C18 4 S17 H18 H18A H18B CONECT C19 3 C16 C20 H19 CONECT C20 3 C13 C19 H20 CONECT S21 4 N5 O22 O23 C24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT C24 3 S21 C25 C38 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 O28 C33 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 3 C29 O31 O32 CONECT O31 1 C30 CONECT O32 2 C30 HO32 CONECT C33 3 C27 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C24 C33 C37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HO32 1 O32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET 3EQ 69 HETNAM 3EQ [(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]su HETNAM 2 3EQ lfamoyl}naphthalen-1-yl)oxy]acetic acid FORMUL 3EQ C30 H31 N1 O5 S2 RESIDUE 3ER 26 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C13 4 S12 H4 H5 H6 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 H17 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N8 C9 H18 CONECT N8 3 C7 S12 H19 CONECT C9 3 C7 O11 OXT CONECT O11 1 C9 CONECT S12 4 C13 N8 O14 O15 CONECT O14 1 S12 CONECT O15 1 S12 CONECT CL1 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H17 1 C5 CONECT H18 1 C7 CONECT H19 1 N8 CONECT OXT 2 C9 HXT CONECT HXT 1 OXT END HET 3ER 26 HETNAM 3ER (2S)-(3-chlorophenyl)[(methylsulfonyl)amino]ethanoic ac HETNAM 2 3ER id FORMUL 3ER C9 H10 Cl1 N1 O4 S1 RESIDUE 3ES 89 CONECT CBM 3 OAB OBJ NBI CONECT OAB 1 CBM CONECT OBJ 2 CBM CBB CONECT CBB 4 OBJ CBP HBB1 HBB2 CONECT CBP 3 CBB CAQ CAR CONECT CAQ 3 CBP CAK HAQ CONECT CAK 3 CAQ CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAR HAL CONECT CAR 3 CBP CAL HAR CONECT OAD 1 PBY CONECT PBY 4 OAD OAG CBX CBF CONECT OAG 2 PBY HAG CONECT CBX 4 PBY NBI CBE HBX CONECT NBI 3 CBM CBX HBI CONECT CBE 4 CBX CBQ HBE1 HBE2 CONECT CBQ 3 CBE CAS CAT CONECT CAS 3 CBQ CAM HAS CONECT CAM 3 CAS CAI HAM CONECT CAI 3 CAM CAN HAI CONECT CAN 3 CAI CAT HAN CONECT CAT 3 CBQ CAN HAT CONECT CBC 4 CBS CBV HBC1 HBC2 CONECT CBS 3 CBC CBA OBK CONECT CBA 3 CBS CBU HBA CONECT OBK 2 CBS NBG CONECT NBG 2 OBK CBU CONECT CBU 3 CBA NBG CBT CONECT CBT 3 CBU CAU CAV CONECT CAU 3 CBT CAO HAU CONECT CAO 3 CAU CAJ HAO CONECT CAJ 3 CAO CAP HAJ CONECT CAP 3 CAJ CAV HAP CONECT CAV 3 CBT CAP HAV CONECT CBF 4 PBY CBV HBF1 HBF2 CONECT CBV 4 CBC CBF CBN HBV CONECT CBN 3 CBV OAC N CONECT OAC 1 CBN CONECT N 3 CBN CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAG 1 OAG CONECT HBX 1 CBX CONECT HBI 1 NBI CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HAS 1 CAS CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAN 1 CAN CONECT HAT 1 CAT CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBV 1 CBV CONECT HBA 1 CBA CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAO 1 CAO CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HXT 1 OXT END HET 3ES 89 HETNAM 3ES [(2S)-2-({3-[HYDROXYL(2-PHENYL-(1R)-1-{[(BENZYLOXY)[(2S HETNAM 2 3ES )-2-({3-[HYDROXYL(2-PHENYL-(1R)-1-CARBONYL]-AMINO}ETHYL HETNAM 3 3ES )PHOSPHINYL]-2-[(3-PHENYLISOXAZOL-5-YL)METHYL]-1-OXO-PR HETNAM 4 3ES OPYL}AMINO)-3-(4-HYDROXY-PHENYL) FORMUL 3ES C38 H38 N3 O9 P1 RESIDUE 3ET 50 CONECT O35 1 C34 CONECT C34 3 O35 C36 O33 CONECT C36 4 C34 C38 N37 H36 CONECT C38 4 C36 O39 H38 H38A CONECT O39 2 C38 HO39 CONECT N37 3 C36 HN37 HN3A CONECT O33 2 C34 C32 CONECT C32 4 O33 C22 H32 H32A CONECT C22 4 C32 N1 C25 H22 CONECT N1 3 C22 HN1 HN1A CONECT C25 3 C22 O10 O15 CONECT O10 1 C25 CONECT O15 2 C25 C30 CONECT C30 4 O15 C24 H30 H30A CONECT C24 4 C30 C27 N3 H24 CONECT C27 3 C24 O14 O12 CONECT O14 1 C27 CONECT O12 2 C27 HO12 CONECT N3 3 C24 C21 HN3 CONECT C21 3 N3 O9 C18 CONECT O9 1 C21 CONECT C18 3 C21 C3 C15 CONECT C3 3 C18 O3 C6 CONECT O3 2 C3 HO3 CONECT C6 3 C3 O6 C9 CONECT O6 2 C6 HO6 CONECT C9 3 C6 C12 H9 CONECT C12 3 C9 C15 H12 CONECT C15 3 C18 C12 H15 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HO39 1 O39 CONECT HN37 1 N37 CONECT HN3A 1 N37 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H22 1 C22 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H24 1 C24 CONECT HO12 1 O12 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H15 1 C15 END HET 3ET 50 HETNAM 3ET O-[(2R)-2-amino-3-(D-seryloxy)propanoyl]-N-[(2,3-dihydr HETNAM 2 3ET oxyphenyl)carbonyl]-L-serine FORMUL 3ET C16 H21 N3 O10 RESIDUE 3EU 18 CONECT C12 3 C13 O14 OXT CONECT C13 4 C12 C15 H4 H5 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H6 CONECT C17 3 C16 C18 CL2 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 CL1 CONECT C20 3 C15 C19 H8 CONECT O14 1 C12 CONECT CL1 1 C19 CONECT CL2 1 C17 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C16 CONECT H7 1 C18 CONECT H8 1 C20 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT END HET 3EU 18 HETNAM 3EU (3,5-dichlorophenyl)acetic acid FORMUL 3EU C8 H6 Cl2 O2 RESIDUE 3EV 74 CONECT C1 4 O1 C2 C10 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT O3 2 C25 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 3 C10 H19 H19A CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 O3 C24 C26 C27 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 3EV 74 HETSYN 3EV 1alpha,25-dihydroxy-3-epi-vitamin D3 HETNAM 3EV (1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-t HETNAM 2 3EV riene-1,3,25-triol FORMUL 3EV C27 H44 O3 RESIDUE 3EW 42 CONECT O3 2 C16 H1 CONECT C4 3 C5 F1 C3 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 C7 C1 CONECT N1 3 C5 C8 H2 CONECT C7 3 C6 N2 O1 CONECT C8 3 N1 C9 C13 CONECT N2 3 C7 O2 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 BR1 CONECT C12 3 C11 C13 H6 CONECT N3 3 C14 C17 C2 CONECT C13 3 C8 C12 CL1 CONECT C14 3 N3 N4 H7 CONECT C15 4 O2 C16 H8 H9 CONECT N4 2 C14 C3 CONECT BR1 1 C11 CONECT CL1 1 C13 CONECT F1 1 C4 CONECT C3 3 C4 N4 C2 CONECT C17 4 N3 H10 H11 H12 CONECT C2 3 N3 C3 C1 CONECT C1 3 C6 C2 H13 CONECT O1 1 C7 CONECT O2 2 N2 C15 CONECT C16 4 O3 C15 H14 H15 CONECT H1 1 O3 CONECT H2 1 N1 CONECT H3 1 N2 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C1 CONECT H14 1 C16 CONECT H15 1 C16 END HET 3EW 42 HETNAM 3EW 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxy HETNAM 2 3EW ethoxy)-1-methyl-1H-benzimidazole-6-carboxamide FORMUL 3EW C17 H15 Br1 Cl1 F1 N4 O3 RESIDUE 3EX 45 CONECT O3 2 N2 C9 CONECT C4 3 C5 O1 C1 CONECT C5 3 C4 C6 C3 CONECT O4 2 C19 H1 CONECT C6 3 C5 C7 N3 CONECT N1 2 C3 C2 CONECT C7 3 C6 C8 O1 CONECT C8 3 C7 N2 O2 CONECT N2 3 O3 C8 H2 CONECT C9 4 O3 C19 H3 H4 CONECT C10 3 C11 N3 C15 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT N3 3 C6 C10 H7 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H8 CONECT C15 3 C10 C14 F1 CONECT F1 1 C15 CONECT C16 4 C13 C18 C17 H9 CONECT C18 4 C16 C17 H10 H11 CONECT C17 4 C16 C18 H12 H13 CONECT C3 3 C5 N1 H14 CONECT C2 3 N1 C1 H15 CONECT O1 2 C4 C7 CONECT C1 3 C4 C2 H16 CONECT O2 1 C8 CONECT C19 4 O4 C9 H17 H18 CONECT H1 1 O4 CONECT H2 1 N2 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 N3 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C3 CONECT H15 1 C2 CONECT H16 1 C1 CONECT H17 1 C19 CONECT H18 1 C19 END HET 3EX 45 HETNAM 3EX 3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyeth HETNAM 2 3EX oxy)furo[3,2-c]pyridine-2-carboxamide FORMUL 3EX C19 H18 F1 N3 O4 RESIDUE 3EY 46 CONECT O3 2 C19 H1 CONECT C4 3 C8 C3 C1 CONECT C5 3 N1 C7 C3 CONECT C6 3 N1 N2 H2 CONECT N1 3 C5 C6 C2 CONECT C7 3 C5 N2 H3 CONECT C8 3 C4 N4 O1 CONECT N2 2 C6 C7 CONECT C9 3 C10 N3 C14 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 C15 CONECT N3 3 C9 C3 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C9 C13 F1 CONECT C15 4 C12 C17 C16 H8 CONECT N4 3 C8 O2 H9 CONECT F1 1 C14 CONECT C17 4 C15 C16 H10 H11 CONECT C16 4 C15 C17 H12 H13 CONECT C3 3 C4 C5 N3 CONECT C2 3 N1 C1 H14 CONECT C1 3 C4 C2 H15 CONECT O1 1 C8 CONECT O2 2 N4 C18 CONECT C18 4 O2 C19 H16 H17 CONECT C19 4 O3 C18 H18 H19 CONECT H1 1 O3 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 N3 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 N4 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C19 END HET 3EY 46 HETNAM 3EY 8-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyeth HETNAM 2 3EY oxy)imidazo[1,5-a]pyridine-7-carboxamide FORMUL 3EY C19 H19 F1 N4 O3 RESIDUE 3EZ 74 CONECT NBA 3 CAW CBG H1 CONECT CAW 4 NBA CAS H2 H3 CONECT CAS 4 CAW CAU H4 H5 CONECT CAU 4 CAS NAY H6 H7 CONECT NAY 2 CAU CBG CONECT CBG 3 NBA NAY CBM CONECT CBM 3 CBG CAQ CAG CONECT CAQ 3 CBM CBI H8 CONECT CAG 3 CBM CAC H9 CONECT CAC 3 CAG CAE H10 CONECT CAE 3 CAC CBI H11 CONECT CBI 3 CAQ CAE NBC CONECT NBC 3 CBI CBE H12 CONECT CBE 3 NBC OAA CBK CONECT OAA 1 CBE CONECT CBK 3 CBE CAJ CAI CONECT CAJ 3 CBK CAN H13 CONECT CAN 3 CAJ CBO H14 CONECT CAI 3 CBK CAM H15 CONECT CAM 3 CAI CBO H16 CONECT CBO 3 CAN CAM CBP CONECT CBP 3 CBO CAP CAO CONECT CAP 3 CBP CAL H17 CONECT CAL 3 CAP CBL H18 CONECT CAO 3 CBP CAK H19 CONECT CAK 3 CAO CBL H20 CONECT CBL 3 CAL CAK CBF CONECT CBF 3 CBL OAB NBD CONECT OAB 1 CBF CONECT NBD 3 CBF CBJ H21 CONECT CBJ 3 NBD CAR CAF CONECT CAR 3 CBJ CBN H22 CONECT CAF 3 CBJ CAD H23 CONECT CAD 3 CAF CAH H24 CONECT CAH 3 CAD CBN H25 CONECT CBN 3 CAR CAH CBH CONECT CBH 3 CBN NAZ NBB CONECT NAZ 2 CBH CAV CONECT CAV 4 NAZ CAT H26 H27 CONECT CAT 4 CAV CAX H28 H29 CONECT CAX 4 CAT NBB H30 H31 CONECT NBB 3 CBH CAX H32 CONECT H1 1 NBA CONECT H2 1 CAW CONECT H3 1 CAW CONECT H4 1 CAS CONECT H5 1 CAS CONECT H6 1 CAU CONECT H7 1 CAU CONECT H8 1 CAQ CONECT H9 1 CAG CONECT H10 1 CAC CONECT H11 1 CAE CONECT H12 1 NBC CONECT H13 1 CAJ CONECT H14 1 CAN CONECT H15 1 CAI CONECT H16 1 CAM CONECT H17 1 CAP CONECT H18 1 CAL CONECT H19 1 CAO CONECT H20 1 CAK CONECT H21 1 NBD CONECT H22 1 CAR CONECT H23 1 CAF CONECT H24 1 CAD CONECT H25 1 CAH CONECT H26 1 CAV CONECT H27 1 CAV CONECT H28 1 CAT CONECT H29 1 CAT CONECT H30 1 CAX CONECT H31 1 CAX CONECT H32 1 NBB END HET 3EZ 74 HETNAM 3EZ N,N'-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]bip HETNAM 2 3EZ henyl-4,4'-dicarboxamide FORMUL 3EZ C34 H32 N6 O2 RESIDUE 3F0 17 CONECT OAB 1 CAH CONECT CAH 3 OAB OAC CAK CONECT OAC 2 CAH H1 CONECT CAK 3 CAH CAG CAI CONECT CAG 3 CAK CAE H2 CONECT CAE 3 CAG CAF H3 CONECT CAF 3 CAE CAJ H4 CONECT CAJ 3 CAF FAD CAI CONECT FAD 1 CAJ CONECT CAI 3 CAK CAJ NAA CONECT NAA 3 CAI H5 H6 CONECT H1 1 OAC CONECT H2 1 CAG CONECT H3 1 CAE CONECT H4 1 CAF CONECT H5 1 NAA CONECT H6 1 NAA END HET 3F0 17 HETSYN 3F0 3-fluoroanthranilate HETNAM 3F0 2-azanyl-3-fluoranyl-benzoic acid FORMUL 3F0 C7 H6 F1 N1 O2 RESIDUE 3F1 48 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 H4 CONECT O5 1 S10 CONECT C6 4 S12 H6 H6A H6B CONECT C7 3 C2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 S10 CONECT S10 4 O5 C9 N11 O16 CONECT N11 2 S10 S12 CONECT S12 3 C6 N11 C13 CONECT C13 3 S12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C19 H15 CONECT O16 1 S10 CONECT C17 3 C13 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C15 C18 O20 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C27 H24 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C24 C26 H27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 3F1 48 HETSYN 3F1 N-{[4-(benzyloxy)phenyl](methyl)-lambda}-4-methylbenzen HETSYN 2 3F1 esulfonamide HETNAM 3F1 N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanyliden HETNAM 2 3F1 e}-4-methylbenzenesulfonamide FORMUL 3F1 C21 H21 N1 O3 S2 RESIDUE 3F2 68 CONECT NAY 3 CAU CBE H1 CONECT CAU 4 NAY CAS H3 H4 CONECT CAS 4 CAU NAW H5 H6 CONECT NAW 2 CAS CBE CONECT CBE 3 NAY NAW CBK CONECT CBK 3 CBE CAQ CAG CONECT CAQ 3 CBK CBG H10 CONECT CAG 3 CBK CAC H11 CONECT CAC 3 CAG CAE H12 CONECT CAE 3 CAC CBG H13 CONECT CBG 3 CAQ CAE NBA CONECT NBA 3 CBG CBC H14 CONECT CBC 3 NBA OAA CBI CONECT OAA 1 CBC CONECT CBI 3 CBC CAJ CAI CONECT CAJ 3 CBI CAN H15 CONECT CAN 3 CAJ CBM H16 CONECT CAI 3 CBI CAM H17 CONECT CAM 3 CAI CBM H18 CONECT CBM 3 CAN CAM CBN CONECT CBN 3 CBM CAP CAO CONECT CAP 3 CBN CAL H19 CONECT CAL 3 CAP CBJ H20 CONECT CAO 3 CBN CAK H21 CONECT CAK 3 CAO CBJ H22 CONECT CBJ 3 CAL CAK CBD CONECT CBD 3 CBJ OAB NBB CONECT OAB 1 CBD CONECT NBB 3 CBD CBH H23 CONECT CBH 3 NBB CAR CAF CONECT CAR 3 CBH CBL H24 CONECT CAF 3 CBH CAD H25 CONECT CAD 3 CAF CAH H26 CONECT CAH 3 CAD CBL H27 CONECT CBL 3 CAR CAH CBF CONECT CBF 3 CBL NAX NAZ CONECT NAX 3 CBF CAT H28 CONECT CAT 4 NAX CAV H29 H2 CONECT CAV 4 CAT NAZ H30 H7 CONECT NAZ 2 CBF CAV CONECT H1 1 NAY CONECT H3 1 CAU CONECT H4 1 CAU CONECT H5 1 CAS CONECT H6 1 CAS CONECT H10 1 CAQ CONECT H11 1 CAG CONECT H12 1 CAC CONECT H13 1 CAE CONECT H14 1 NBA CONECT H15 1 CAJ CONECT H16 1 CAN CONECT H17 1 CAI CONECT H18 1 CAM CONECT H19 1 CAP CONECT H20 1 CAL CONECT H21 1 CAO CONECT H22 1 CAK CONECT H23 1 NBB CONECT H24 1 CAR CONECT H25 1 CAF CONECT H26 1 CAD CONECT H27 1 CAH CONECT H28 1 NAX CONECT H29 1 CAT CONECT H30 1 CAV CONECT H2 1 CAT CONECT H7 1 CAV END HET 3F2 68 HETSYN 3F2 BPH-1358 HETNAM 3F2 N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]bipheny HETNAM 2 3F2 l-4,4'-dicarboxamide FORMUL 3F2 C32 H28 N6 O2 RESIDUE 3F3 53 CONECT C 4 O HC1 HC2 HC3 CONECT O 2 C C1 CONECT C1 3 O C22 C2 CONECT C22 3 C1 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C3 H20 CONECT C3 3 C20 C2 C4 CONECT C2 3 C1 C3 H2 CONECT C4 4 C3 C5 H41C H42C CONECT C5 3 C4 O1 N CONECT O1 2 C5 C6 CONECT C6 3 O1 N1 C7 CONECT N1 2 C6 N CONECT N 2 C5 N1 CONECT C7 3 C6 S C8 CONECT S 2 C7 C19 CONECT C19 3 S C18 C14 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C19 C15 C8 CONECT C8 3 C7 C14 O2 CONECT O2 2 C8 C9 CONECT C9 4 O2 C13 C10 H9 CONECT C13 4 C9 C12 H131 H132 CONECT C12 4 C13 N2 H121 H122 CONECT N2 3 C12 C11 HA CONECT C11 4 N2 C10 H111 H112 CONECT C10 4 C9 C11 H101 H102 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H22 1 C22 CONECT H2 1 C2 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HA 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 END HET 3F3 53 HETNAM 3F3 4-[(2-{5-[(3-METHOXYPHENYL)METHYL]-1,3,4-OXADIAZOL-2-YL HETNAM 2 3F3 }-1-BENZOTHIOPHEN-3-YL)OXY]PIPERIDINE FORMUL 3F3 C23 H23 N3 O3 S1 RESIDUE 3F4 28 CONECT O1 1 C13 CONECT C13 3 O1 N1 C8 CONECT N1 3 C13 C6 H1 CONECT C6 3 N1 C3 N CONECT C3 3 C6 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C H5 CONECT C 3 C5 O C1 CONECT O 2 C H CONECT C1 3 C C2 HA CONECT C2 3 C3 C1 H2 CONECT N 2 C6 C7 CONECT C7 3 N C8 C12 CONECT C8 3 C13 C7 C9 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H 1 O CONECT HA 1 C1 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 END HET 3F4 28 HETNAM 3F4 2-(4-hydroxyphenyl)-3H-quinazolin-4-one FORMUL 3F4 C14 H10 N2 O2 RESIDUE 3F5 44 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C9 CONECT C4 3 N1 C8 N10 CONECT N5 3 C6 C9 C11 CONECT C6 3 N5 N7 N20 CONECT N7 2 C6 C8 CONECT C8 3 C4 N7 C9 CONECT C9 3 N3 N5 C8 CONECT N10 3 C4 HN10 HN1A CONECT C11 4 N5 O12 C15 H11 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 C16 H13 CONECT C14 4 C13 C15 O19 H14 CONECT C15 4 C11 C14 O18 H15 CONECT C16 4 C13 O17 H16 H16A CONECT O17 2 C16 C22 CONECT O18 2 C15 HO18 CONECT O19 2 C14 HO19 CONECT N20 3 C6 C21 HN20 CONECT C21 4 N20 H21 H21A H21B CONECT C22 4 O17 C23 H22 H22A CONECT C23 3 C22 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 HN25 HN2A CONECT H2 1 C2 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO18 1 O18 CONECT HO19 1 O19 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN25 1 N25 CONECT HN2A 1 N25 END HET 3F5 44 HETNAM 3F5 5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine FORMUL 3F5 C13 H19 N7 O5 RESIDUE 3F6 64 CONECT NAU 3 CAQ CAY H1 CONECT CAQ 4 NAU CAM H2 H3 CONECT CAM 4 CAQ CAO H4 H5 CONECT CAO 4 CAM NAS H6 H7 CONECT NAS 2 CAO CAY CONECT CAY 3 NAU NAS CBA CONECT CBA 3 CAY CAI CAE CONECT CAI 3 CBA CBI H8 CONECT CAE 3 CBA CAG H9 CONECT CAG 3 CAE CBG H10 CONECT CBG 3 CAG CAK CBI CONECT CAK 3 CBG CBE H11 CONECT CBI 3 CAI CBG NAW CONECT NAW 3 CBI CBE H12 CONECT CBE 3 CAK NAW CBC CONECT CBC 3 CBE CAB CAA CONECT CAB 3 CBC CAD H13 CONECT CAD 3 CAB CBD H14 CONECT CAA 3 CBC CAC H15 CONECT CAC 3 CAA CBD H16 CONECT CBD 3 CAD CAC CBF CONECT CBF 3 CBD CAL NAX CONECT CAL 3 CBF CBH H17 CONECT NAX 3 CBF CBJ H18 CONECT CBJ 3 NAX CAJ CBH CONECT CAJ 3 CBJ CBB H19 CONECT CBH 3 CAL CBJ CAH CONECT CAH 3 CBH CAF H20 CONECT CAF 3 CAH CBB H21 CONECT CBB 3 CAJ CAF CAZ CONECT CAZ 3 CBB NAT NAV CONECT NAT 2 CAZ CAP CONECT CAP 4 NAT CAN H22 H23 CONECT CAN 4 CAP CAR H24 H25 CONECT CAR 4 CAN NAV H26 H27 CONECT NAV 3 CAZ CAR H28 CONECT H1 1 NAU CONECT H2 1 CAQ CONECT H3 1 CAQ CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAO CONECT H7 1 CAO CONECT H8 1 CAI CONECT H9 1 CAE CONECT H10 1 CAG CONECT H11 1 CAK CONECT H12 1 NAW CONECT H13 1 CAB CONECT H14 1 CAD CONECT H15 1 CAA CONECT H16 1 CAC CONECT H17 1 CAL CONECT H18 1 NAX CONECT H19 1 CAJ CONECT H20 1 CAH CONECT H21 1 CAF CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAN CONECT H25 1 CAN CONECT H26 1 CAR CONECT H27 1 CAR CONECT H28 1 NAV END HET 3F6 64 HETNAM 3F6 2,2'-benzene-1,4-diylbis[6-(1,4,5,6-tetrahydropyrimidin HETNAM 2 3F6 -2-yl)-1H-indole] FORMUL 3F6 C30 H28 N6 RESIDUE 3F7 28 CONECT OAA 1 CAO CONECT CAO 3 OAA CAI NAS CONECT CAI 3 CAO CAJ H1 CONECT CAJ 3 CAI CAP H2 CONECT CAP 3 CAJ OAB NAS CONECT OAB 1 CAP CONECT NAS 3 CAO CAP CAM CONECT CAM 3 NAS CAF CAE CONECT CAF 3 CAM CAH H3 CONECT CAH 3 CAF CAN H4 CONECT CAE 3 CAM CAG H5 CONECT CAG 3 CAE CAN H6 CONECT CAN 3 CAH CAG NAT CONECT NAT 3 CAN CAQ CAR CONECT CAQ 3 NAT OAC CAK CONECT OAC 1 CAQ CONECT CAK 3 CAQ CAL H7 CONECT CAL 3 CAK CAR H8 CONECT CAR 3 NAT CAL OAD CONECT OAD 1 CAR CONECT H1 1 CAI CONECT H2 1 CAJ CONECT H3 1 CAF CONECT H4 1 CAH CONECT H5 1 CAE CONECT H6 1 CAG CONECT H7 1 CAK CONECT H8 1 CAL END HET 3F7 28 HETNAM 3F7 1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione) FORMUL 3F7 C14 H8 N2 O4 RESIDUE 3F8 38 CONECT OAA 1 CAQ CONECT CAQ 3 OAA CAE NAU CONECT CAE 3 CAQ CAF H1 CONECT CAF 3 CAE CAR H2 CONECT CAR 3 CAF OAB NAU CONECT OAB 1 CAR CONECT NAU 3 CAQ CAR CAM CONECT CAM 4 NAU CAK H3 H4 CONECT CAK 4 CAM OAO H5 H6 CONECT OAO 2 CAK CAI CONECT CAI 4 OAO CAJ H7 H8 CONECT CAJ 4 CAI OAP H9 H10 CONECT OAP 2 CAJ CAL CONECT CAL 4 OAP CAN H11 H12 CONECT CAN 4 CAL NAV H13 H14 CONECT NAV 3 CAN CAS CAT CONECT CAS 3 NAV OAC CAG CONECT OAC 1 CAS CONECT CAG 3 CAS CAH H15 CONECT CAH 3 CAG CAT H16 CONECT CAT 3 NAV CAH OAD CONECT OAD 1 CAT CONECT H1 1 CAE CONECT H2 1 CAF CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 CAK CONECT H6 1 CAK CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 CAJ CONECT H11 1 CAL CONECT H12 1 CAL CONECT H13 1 CAN CONECT H14 1 CAN CONECT H15 1 CAG CONECT H16 1 CAH END HET 3F8 38 HETNAM 3F8 1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyr HETNAM 2 3F8 role-2,5-dione) FORMUL 3F8 C14 H16 N2 O6 RESIDUE 3F9 67 CONECT N1 3 C17 C26 C27 CONECT C4 3 C10 C3 H1 CONECT C5 3 C1 C12 H2 CONECT C6 3 C13 C2 H3 CONECT C7 3 C8 C12 H4 CONECT C8 3 C7 C14 H5 CONECT C10 3 C4 C16 H6 CONECT C13 3 C6 C11 C12 CONECT C15 3 C9 C16 C18 CONECT C17 3 N1 C14 O1 CONECT C20 4 C21 C22 H7 H8 CONECT C21 4 C20 C24 H9 H10 CONECT C22 4 C20 N2 H11 H12 CONECT C24 4 C21 C26 C23 H13 CONECT C26 4 N1 C24 H14 H15 CONECT C28 4 C27 O2 H16 H17 CONECT C1 3 C5 C2 H18 CONECT C2 3 C6 C1 H19 CONECT C3 3 C4 C9 H20 CONECT C9 3 C15 C3 H21 CONECT C11 3 C13 C14 H22 CONECT C12 3 C5 C7 C13 CONECT C14 3 C8 C17 C11 CONECT C16 3 C10 C15 C19 CONECT C18 4 C15 C25 H23 H24 CONECT C19 4 C16 C25 H25 H26 CONECT C23 4 C24 N2 H27 H28 CONECT C25 4 C18 C19 N2 H29 CONECT C27 4 N1 C28 H30 H31 CONECT N2 3 C22 C23 C25 CONECT O1 1 C17 CONECT O2 2 C28 C33 CONECT C33 4 O2 H33 H34 H35 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C1 CONECT H19 1 C2 CONECT H20 1 C3 CONECT H21 1 C9 CONECT H22 1 C11 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C23 CONECT H28 1 C23 CONECT H29 1 C25 CONECT H30 1 C27 CONECT H31 1 C27 CONECT H33 1 C33 CONECT H34 1 C33 CONECT H35 1 C33 END HET 3F9 67 HETNAM 3F9 N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]me HETNAM 2 3F9 thyl}-N-(2-methoxyethyl)naphthalene-2-carboxamide FORMUL 3F9 C29 H34 N2 O2 RESIDUE 3FA 14 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C3 C2 CONECT C3 3 C1 F1 C5 CONECT F1 1 C3 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C4 H6 CONECT C4 3 C6 C2 H4 CONECT C2 3 C1 C4 O2 CONECT O2 2 C2 HO2 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HO2 1 O2 END HET 3FA 14 HETSYN 3FA 3-FLUOROCATECHOL HETNAM 3FA 3-FLUOROBENZENE-1,2-DIOL FORMUL 3FA C6 H5 F1 O2 RESIDUE 3FB 26 CONECT N 3 CA H HN2 CONECT CA 4 N CB CCC HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CH HE1 CONECT CH 3 CE1 CE2 HH CONECT CE2 3 CH CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT CCC 4 CA C HC1 HC2 CONECT C 3 CCC O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HH 1 CH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HC1 1 CCC CONECT HC2 1 CCC CONECT HXT 1 OXT END HET 3FB 26 HETNAM 3FB (3S)-3-AMINO-4-PHENYLBUTANOIC ACID FORMUL 3FB C10 H13 N1 O2 RESIDUE 3FC 73 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 C31 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 C10 CONECT C10 4 O9 C11 C27 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 N13 O16 CONECT N13 2 C12 N14 CONECT N14 2 N13 C15 CONECT C15 3 N14 O16 C17 CONECT O16 2 C12 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C20 F24 F25 F26 CONECT F24 1 C23 CONECT F25 1 C23 CONECT F26 1 C23 CONECT C27 4 C10 C28 C29 C30 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT C30 4 C27 H301 H302 H303 CONECT C33 3 O34 N35 C31 CONECT O34 1 C33 CONECT N35 3 C33 N36 H35 CONECT N36 3 N35 C37 C40 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 O39 H381 H382 CONECT O39 2 C38 C40 CONECT C40 3 N36 O39 O41 CONECT O41 1 C40 CONECT C31 3 C5 C33 O32 CONECT O32 1 C31 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H35 1 N35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 END HET 3FC 73 HETNAM 3FC (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3 HETNAM 2 3FC ,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3- HETNAM 3 3FC OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE FORMUL 3FC C26 H32 F3 N5 O7 RESIDUE 3FD 61 CONECT C18 3 C17 C13 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 CL20 C15 CONECT CL20 1 C16 CONECT C15 3 C16 C14 CL21 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 C12 CONECT C12 4 C13 N11 H12 H12A CONECT N11 3 C12 C6 HN11 CONECT C6 3 N11 N7 N5 CONECT N7 2 C6 C8 CONECT C8 3 N7 C4 C9 CONECT C4 3 C8 N10 N1 CONECT N10 3 C4 HN10 HN1A CONECT N1 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C9 CONECT C9 3 C8 N3 N5 CONECT N5 3 C6 C9 C21 CONECT C21 4 N5 O22 C24 H21 CONECT O22 2 C21 C23 CONECT C24 4 C21 O26 C25 H24 CONECT O26 2 C24 HO26 CONECT C25 4 C24 O27 C23 H25 CONECT O27 2 C25 HO27 CONECT C23 4 O22 C25 C28 H23 CONECT C28 4 C23 O29 H28 H28A CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 H30 H30A CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 C35 CONECT C37 2 C34 N38 CONECT N38 1 C37 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT CL21 1 C15 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN11 1 N11 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H2 1 C2 CONECT H21 1 C21 CONECT H24 1 C24 CONECT HO26 1 O26 CONECT H25 1 C25 CONECT HO27 1 O27 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 END HET 3FD 61 HETNAM 3FD 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)met HETNAM 2 3FD hylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxym HETNAM 3 3FD ethyl]benzonitrile FORMUL 3FD C25 H23 Cl2 N7 O4 RESIDUE 3FE 38 CONECT N3 2 C9 C12 CONECT C4 3 C3 C5 H1 CONECT N2 2 C11 C12 CONECT C7 3 C8 C5 C10 CONECT C6 3 C1 C5 H2 CONECT C9 3 N3 N1 C10 CONECT C13 4 N4 C14 H3 H4 CONECT C8 3 C7 N1 H5 CONECT N5 1 C17 CONECT C16 4 N4 C15 H6 H7 CONECT C1 3 C6 C2 H8 CONECT C2 3 C1 C3 H9 CONECT C3 3 C4 C2 C17 CONECT C5 3 C4 C7 C6 CONECT N1 3 C9 C8 H10 CONECT C10 3 C7 C9 C11 CONECT C11 3 N2 C10 N4 CONECT C12 3 N3 N2 H11 CONECT N4 3 C13 C16 C11 CONECT C14 4 C13 O1 H12 H13 CONECT O1 2 C14 C15 CONECT C15 4 C16 O1 H14 H15 CONECT C17 2 N5 C3 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C8 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 N1 CONECT H11 1 C12 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 END HET 3FE 38 HETNAM 3FE 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]b HETNAM 2 3FE enzonitrile FORMUL 3FE C17 H15 N5 O1 RESIDUE 3FF 52 CONECT OAA 1 CAU CONECT OAB 2 CAO HOAB CONECT OAC 2 CBE HOAC CONECT FAD 1 CAV CONECT FAE 1 CAX CONECT CAF 3 CAJ CAV HAF CONECT CAG 3 CAK CAW HAG CONECT CAH 3 CAI CAY HAH CONECT CAI 3 CAH CAZ HAI CONECT CAJ 3 CAF CBB HAJ CONECT CAK 3 CAG CBC HAK CONECT CAL 3 CAV CAX HAL CONECT CAM 3 CAW CBA HAM CONECT CAN 3 CAY CBD HAN CONECT CAO 4 OAB CBE HAO HAOA CONECT CAP 4 CAQ CAZ HAP HAPA CONECT CAQ 4 CAP CBA HAQ HAQA CONECT CAR 4 OAT CBE HAR HARA CONECT NAS 3 CAW CBB HNAS CONECT OAT 2 CAR CAY CONECT CAU 3 OAA CBC CBD CONECT CAV 3 FAD CAF CAL CONECT CAW 3 CAG CAM NAS CONECT CAX 3 FAE CAL CBB CONECT CAY 3 CAH CAN OAT CONECT CAZ 3 CAI CAP CBD CONECT CBA 3 CAM CAQ CBC CONECT CBB 3 CAJ NAS CAX CONECT CBC 3 CAK CAU CBA CONECT CBD 3 CAN CAU CAZ CONECT CBE 4 OAC CAO CAR HBE CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HBE 1 CBE END HET 3FF 52 HETNAM 3FF 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypro HETNAM 2 3FF pyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one FORMUL 3FF C24 H21 F2 N1 O4 RESIDUE 3FG 22 CONECT N 3 CA HN1 HN2 CONECT OD1 2 CD1 HD1 CONECT CD1 3 OD1 CG1 CZ CONECT CG1 3 CD1 CB HG1 CONECT CZ 3 CD1 CD2 HZ CONECT CD2 3 CZ OD2 CG2 CONECT OD2 2 CD2 HD2 CONECT CG2 3 CD2 CB HG2 CONECT CB 3 CG1 CG2 CA CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HD1 1 OD1 CONECT HG1 1 CG1 CONECT HZ 1 CZ CONECT HD2 1 OD2 CONECT HG2 1 CG2 CONECT HOT 1 OXT END HET 3FG 22 HETNAM 3FG (2S)-amino(3,5-dihydroxyphenyl)ethanoic acid FORMUL 3FG C8 H9 N1 O4 RESIDUE 3FH 16 CONECT S1 1 C1 CONECT C1 3 S1 C2 N1 CONECT C2 3 C1 C6 C3 CONECT C6 4 C2 F1 F2 F3 CONECT F1 1 C6 CONECT F2 1 C6 CONECT F3 1 C6 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 N1 H3 CONECT N1 3 C1 C5 O1 CONECT O1 2 N1 H4 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 O1 END HET 3FH 16 HETNAM 3FH 1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione FORMUL 3FH C6 H4 F3 N1 O1 S1 RESIDUE 3FI 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C38 CONECT C6 3 C1 C5 H6 CONECT O40 2 C38 HO40 CONECT C38 3 C5 O40 O39 CONECT O39 1 C38 CONECT C9 3 C3 N18 H9 CONECT N18 2 C9 O1 CONECT O1 2 N18 C22 CONECT C22 4 O1 C23 H22 H22A CONECT C23 4 C22 C8 H23 H23A CONECT C8 4 C23 N31 H8 H8A CONECT N31 3 C8 C30 HN31 CONECT C30 4 N31 C16 H30 H30A CONECT C16 3 C30 N11 C15 CONECT N11 3 C16 C12 HN11 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 O33 N13 CONECT O33 1 C14 CONECT N13 3 C14 C12 HN13 CONECT C12 3 N11 N13 O34 CONECT O34 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO40 1 O40 CONECT H9 1 C9 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN31 1 N31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HN11 1 N11 CONECT H15 1 C15 CONECT HN13 1 N13 END HET 3FI 43 HETNAM 3FI 3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-y HETNAM 2 3FI l)methyl]amino}propoxy)imino]methyl}benzoic acid FORMUL 3FI C16 H18 N4 O5 RESIDUE 3FK 26 CONECT C11 3 C12 C10 CL1 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 C14 CL2 CONECT C14 3 C13 C9 H3 CONECT C22 4 N21 H12 H13 H14 CONECT C23 4 N21 H15 H16 H17 CONECT C7 3 C8 O17 OXT CONECT C8 4 C7 C9 N21 H25 CONECT C9 3 C14 C8 C10 CONECT C10 3 C11 C9 H26 CONECT CL1 1 C11 CONECT CL2 1 C13 CONECT O17 1 C7 CONECT N21 3 C22 C23 C8 CONECT H2 1 C12 CONECT H3 1 C14 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H25 1 C8 CONECT H26 1 C10 CONECT OXT 2 C7 HXT CONECT HXT 1 OXT END HET 3FK 26 HETNAM 3FK (2R)-(3,5-dichlorophenyl)(dimethylamino)ethanoic acid FORMUL 3FK C10 H11 Cl2 N1 O2 RESIDUE 3FL 47 CONECT C8 4 C23 N31 H8 H8A CONECT C5 3 C6 C4 C38 CONECT C6 3 C5 C1 H6 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT O40 2 C38 HO40 CONECT C38 3 C5 O40 O39 CONECT O39 1 C38 CONECT C1 3 C6 C2 H1 CONECT C3 3 C2 C4 C17 CONECT C17 4 C3 N18 H17 H17A CONECT N18 3 C17 C7 HN18 CONECT C7 4 N18 C22 H7 H7A CONECT C22 4 C7 C23 H22 H22A CONECT C23 4 C8 C22 H23 H23A CONECT N31 3 C8 C30 HN31 CONECT C30 4 N31 C16 H30 H30A CONECT C16 3 C30 N11 C15 CONECT N11 3 C16 C12 H21 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 O33 N13 CONECT O33 1 C14 CONECT N13 3 C14 C12 HN13 CONECT C12 3 N11 N13 O34 CONECT O34 1 C12 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO40 1 O40 CONECT H1 1 C1 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN31 1 N31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HN13 1 N13 CONECT H21 1 N11 CONECT H15 1 C15 END HET 3FL 47 HETNAM 3FL 3-{[(4-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)me HETNAM 2 3FL thyl]amino}butyl)amino]methyl}benzoic acid FORMUL 3FL C17 H22 N4 O4 RESIDUE 3FM 28 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CA CONECT CA 3 O3 OCA NCA CONECT OCA 1 CA CONECT NCA 3 CA HNC1 HNC2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HNC1 1 NCA CONECT HNC2 1 NCA CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H6 1 O6 END HET 3FM 28 HETNAM 3FM 3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSIDE FORMUL 3FM C7 H13 N1 O7 RESIDUE 3FN 46 CONECT C1 4 C2 C6 H1 H1A CONECT C2 4 C1 O3 H2 H2A CONECT C4 4 C5 O3 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C24 3 C25 C23 H24 CONECT O3 2 C2 C4 CONECT C15 3 C16 O19 N14 CONECT C25 3 C24 C20 F2 CONECT C8 3 N7 N12 N13 CONECT C6 4 C1 C5 N13 H6 CONECT C10 3 C17 C9 C11 CONECT C17 3 C10 C16 H17 CONECT C23 3 C24 C22 F1 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C9 3 C10 N14 N12 CONECT C11 3 C10 N7 H11 CONECT C16 3 C15 C17 O26 CONECT C20 3 C25 C21 O26 CONECT C18 4 N14 H18 H18A H18B CONECT F2 1 C25 CONECT F1 1 C23 CONECT O26 2 C16 C20 CONECT N7 2 C8 C11 CONECT O19 1 C15 CONECT N14 3 C15 C9 C18 CONECT N12 2 C8 C9 CONECT N13 3 C8 C6 HN13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H24 1 C24 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN13 1 N13 END HET 3FN 46 HETNAM 3FN 6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran HETNAM 2 3FN -4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one FORMUL 3FN C19 H18 F2 N4 O3 RESIDUE 3FO 60 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C13 4 S12 H4 H5 H6 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 H17 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N8 C9 H18 CONECT N8 3 C7 S12 H19 CONECT C9 3 C7 O11 N10 CONECT O11 1 C9 CONECT S12 4 C13 N8 O14 O15 CONECT O14 1 S12 CONECT O15 1 S12 CONECT CL1 1 C4 CONECT N10 3 C9 C16 H20 CONECT C16 4 N10 C17 C20 H7 CONECT C17 3 C16 O19 N18 CONECT O19 1 C17 CONECT C20 4 C16 C21 H8 H9 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H10 CONECT C26 3 C21 C25 H14 CONECT C23 3 C22 C24 H11 CONECT C25 3 C26 C24 H13 CONECT C24 3 C23 C25 H12 CONECT N18 3 C17 C27 H21 CONECT C27 4 N18 C28 H15 H16 CONECT C28 3 C27 O30 N29 CONECT O30 1 C28 CONECT C32 3 N33 C31 H25 CONECT N33 2 C32 H26 CONECT C31 4 C32 N29 H23 H24 CONECT N29 3 C28 C31 H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H17 1 C5 CONECT H18 1 C7 CONECT H19 1 N8 CONECT H20 1 N10 CONECT H7 1 C16 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C22 CONECT H14 1 C26 CONECT H11 1 C23 CONECT H13 1 C25 CONECT H12 1 C24 CONECT H21 1 N18 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H25 1 C32 CONECT H26 1 N33 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H22 1 N29 END HET 3FO 60 HETNAM 3FO N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]ace HETNAM 2 3FO tyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide FORMUL 3FO C22 H26 Cl1 N5 O5 S1 RESIDUE 3FP 56 CONECT C1 3 C2 N N2 CONECT N1 2 C3 C CONECT C2 3 C1 C3 H2 CONECT C7 3 C6 C8 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 F1 CONECT C4 3 C5 C9 N2 CONECT C3 3 N1 C2 N3 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C15 N3 CONECT C9 3 C4 C8 H9 CONECT C8 3 C7 C9 C21 CONECT C12 3 C11 C13 H12 CONECT C16 4 O C17 H161 H162 CONECT C14 3 C13 C15 H14 CONECT C13 3 C12 C14 O CONECT C15 3 C10 C14 H15 CONECT C 3 N1 N H CONECT N 2 C1 C CONECT N2 3 C1 C4 HA CONECT F1 1 C5 CONECT N3 3 C3 C10 H3 CONECT O 2 C16 C13 CONECT C21 4 C8 F2 F3 F4 CONECT F2 1 C21 CONECT F3 1 C21 CONECT F4 1 C21 CONECT C17 4 C16 C18 O1 H17 CONECT C18 4 C17 N4 H181 H182 CONECT C19 4 N4 H191 H192 H193 CONECT C20 4 N4 H201 H202 H203 CONECT N4 3 C18 C19 C20 CONECT O1 2 C17 H1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H 1 C CONECT HA 1 N2 CONECT H3 1 N3 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1 1 O1 END HET 3FP 56 HETSYN 3FP 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHY HETSYN 2 3FP L)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL HETNAM 3FP (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUORO HETNAM 2 3FP METHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN HETNAM 3 3FP -2-OL FORMUL 3FP C22 H23 F4 N5 O2 RESIDUE 3FQ 59 CONECT C1 4 C2 N N2 O1L CONECT N1 3 C3 C HN1 CONECT C2 3 C1 C3 H2 CONECT C7 3 C6 C8 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 F1 CONECT C4 3 C5 C9 N2 CONECT C3 3 N1 C2 N3 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C15 N3 CONECT C9 3 C4 C8 H9 CONECT C8 3 C7 C9 C21 CONECT C12 3 C11 C13 H12 CONECT C16 4 O C17 H161 H162 CONECT C14 3 C13 C15 H14 CONECT C13 3 C12 C14 O CONECT C15 3 C10 C14 H15 CONECT C 3 N1 N H CONECT N 2 C1 C CONECT N2 3 C1 C4 HA CONECT F1 1 C5 CONECT N3 3 C3 C10 H3 CONECT O 2 C16 C13 CONECT C21 4 C8 F2 F3 F4 CONECT F2 1 C21 CONECT F3 1 C21 CONECT F4 1 C21 CONECT C17 4 C16 C18 O1 H17 CONECT C18 4 C17 N4 H181 H182 CONECT C19 4 N4 H191 H192 H193 CONECT C20 4 N4 H201 H202 H203 CONECT N4 3 C18 C19 C20 CONECT O1 2 C17 H1 CONECT O1L 2 C1 H1L CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H 1 C CONECT HA 1 N2 CONECT H3 1 N3 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1 1 O1 CONECT H1L 1 O1L END HET 3FQ 59 HETSYN 3FQ 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHY HETSYN 2 3FQ L)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL HETNAM 3FQ (2S)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUORO HETNAM 2 3FQ METHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN HETNAM 3 3FQ -2-OL FORMUL 3FQ C22 H25 F4 N5 O3 RESIDUE 3FR 59 CONECT C31 3 C30 C32 H31 CONECT C30 3 C31 C29 H30 CONECT C28 3 C22 C33 C29 CONECT C26 4 C17 H26 H26A H26B CONECT C24 4 C7 H24 H24A H24B CONECT C23 3 C22 C18 H23 CONECT C22 3 C28 C23 C21 CONECT C17 3 C26 C12 N16 CONECT C20 3 C21 CL C19 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 N14 H13 CONECT C11 3 C12 C10 N15 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N14 N8 CONECT C7 4 C24 C5 N8 H7 CONECT C4 3 C5 C3 H4 CONECT C5 3 C7 C4 C6 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT O36 1 C34 CONECT C34 3 O36 N35 C33 CONECT N35 3 C34 HN35 HN3A CONECT C33 3 C28 C34 C32 CONECT C32 3 C31 C33 H32 CONECT C29 3 C30 C28 H29 CONECT C21 3 C22 C20 H21 CONECT CL 1 C20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C23 C19 N15 CONECT N15 3 C11 C18 N16 CONECT N16 2 C17 N15 CONECT N14 2 C13 C9 CONECT N8 3 C9 C7 HN8 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H23 1 C23 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT H32 1 C32 CONECT H29 1 C29 CONECT H21 1 C21 CONECT H19 1 C19 CONECT HN8 1 N8 END HET 3FR 59 HETSYN 3FR 3'-chloro-5'-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo HETSYN 2 3FR [4,3-c]pyridin-1-yl]-biphenyl-2-carboxylic acid amide HETNAM 3FR 3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H HETNAM 2 3FR -pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide FORMUL 3FR C28 H24 Cl1 N5 O1 RESIDUE 3FS 46 CONECT C12 3 C13 O14 N9 CONECT C13 4 C12 C15 H4 H5 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H6 CONECT C17 3 C16 C18 CL2 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 CL1 CONECT C20 3 C15 C19 H8 CONECT O14 1 C12 CONECT CL1 1 C19 CONECT CL2 1 C17 CONECT N9 3 C12 C8 H17 CONECT C8 4 N9 C6 C10 H16 CONECT C6 3 C8 O7 N5 CONECT O7 1 C6 CONECT C10 4 C8 O26 C11 H18 CONECT O26 2 C10 H20 CONECT C11 4 C10 H1 H2 H3 CONECT N5 3 C6 C4 H15 CONECT C4 4 N5 C2 H13 H14 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT C24 3 N25 C23 H11 CONECT N25 2 C24 H19 CONECT C23 4 C24 N1 H9 H10 CONECT N1 3 C2 C23 H12 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C16 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H17 1 N9 CONECT H16 1 C8 CONECT H18 1 C10 CONECT H20 1 O26 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H15 1 N5 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H11 1 C24 CONECT H19 1 N25 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H12 1 N1 END HET 3FS 46 HETNAM 3FS N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-imi HETNAM 2 3FS noethyl]glycinamide FORMUL 3FS C16 H20 Cl2 N4 O4 RESIDUE 3FT 44 CONECT C1 3 C2 C12 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O4 C9 CONECT O4 2 C3 C5 CONECT C5 4 O4 F6 F7 F8 CONECT F6 1 C5 CONECT F7 1 C5 CONECT F8 1 C5 CONECT C9 3 C3 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C13 C19 CONECT C12 3 C1 C10 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 F15 C16 CONECT F15 1 C14 CONECT C16 3 C14 N17 C18 CONECT N17 3 C16 C20 H17 CONECT C18 3 C16 C19 H18 CONECT C19 3 C11 C18 H19 CONECT C20 3 N17 C21 O22 CONECT C21 3 C20 C23 C26 CONECT O22 1 C20 CONECT C23 3 C21 C24 C27 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C21 C25 H261 H262 CONECT C27 3 C23 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 O29 END HET 3FT 44 HETNAM 3FT 2-({[3-FLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO} HETNAM 2 3FT CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID FORMUL 3FT C20 H15 F4 N1 O4 RESIDUE 3FU 60 CONECT C11 3 C12 C10 CL1 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 C14 CL2 CONECT C14 3 C13 C9 H3 CONECT C22 4 N21 H12 H13 H14 CONECT C23 4 N21 H15 H16 H17 CONECT C7 3 C8 O17 N3 CONECT C8 4 C7 C9 N21 H25 CONECT C9 3 C14 C8 C10 CONECT C10 3 C11 C9 H26 CONECT CL1 1 C11 CONECT CL2 1 C13 CONECT O17 1 C7 CONECT N21 3 C22 C23 C8 CONECT N3 3 C7 C2 H22 CONECT C2 4 N3 C1 C5 H1 CONECT C1 3 C2 O4 N6 CONECT O4 1 C1 CONECT C5 4 C2 C18 C20 H23 CONECT C18 4 C5 C19 H4 H5 CONECT C20 4 C5 H9 H10 H11 CONECT C19 4 C18 H6 H7 H8 CONECT C24 4 C25 N6 H18 H19 CONECT C25 3 C24 C30 N26 CONECT C27 3 N26 N28 C31 CONECT C29 3 C30 N28 H20 CONECT C30 3 C25 C29 H21 CONECT N6 3 C1 C24 H24 CONECT N26 2 C25 C27 CONECT N28 2 C27 C29 CONECT C31 3 C27 N32 H28 CONECT N32 2 C31 H29 CONECT H2 1 C12 CONECT H3 1 C14 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H25 1 C8 CONECT H26 1 C10 CONECT H22 1 N3 CONECT H1 1 C2 CONECT H23 1 C5 CONECT H4 1 C18 CONECT H5 1 C18 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H6 1 C19 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C29 CONECT H21 1 C30 CONECT H24 1 N6 CONECT H28 1 C31 CONECT H29 1 N32 END HET 3FU 60 HETNAM 3FU N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acet HETNAM 2 3FU yl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-iso HETNAM 3 3FU leucinamide FORMUL 3FU C22 H28 Cl2 N6 O2 RESIDUE 3FV 44 CONECT CAJ 4 CAK CAI H1 H2 CONECT CAK 4 CAJ NAL H3 H4 CONECT NAL 3 CAK CAM H5 CONECT CAM 4 NAL CAN H7 H8 CONECT CAN 4 CAM CAI H9 H10 CONECT CAI 4 CAJ CAN NAD H11 CONECT NAD 3 CAI NAE CAC CONECT NAE 2 NAD CAF CONECT CAC 3 NAD CAB H12 CONECT CAB 3 CAC CL CAF CONECT CL 1 CAB CONECT CAF 3 NAE CAB CAG CONECT CAG 3 CAF OAH NAO CONECT OAH 1 CAG CONECT NAO 3 CAG CAP H13 CONECT CAP 3 NAO CAT CAQ CONECT CAT 3 CAP NAS H14 CONECT NAS 3 CAT NAR H15 CONECT NAR 2 NAS CAQ CONECT CAQ 3 CAP NAR CAU CONECT CAU 3 CAQ NAV CAZ CONECT NAV 2 CAU CAW CONECT CAW 3 NAV CAX H16 CONECT CAX 3 CAW CAY H17 CONECT CAY 3 CAX CAZ H18 CONECT CAZ 3 CAU CAY H19 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAK CONECT H4 1 CAK CONECT H5 1 NAL CONECT H7 1 CAM CONECT H8 1 CAM CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAI CONECT H12 1 CAC CONECT H13 1 NAO CONECT H14 1 CAT CONECT H15 1 NAS CONECT H16 1 CAW CONECT H17 1 CAX CONECT H18 1 CAY CONECT H19 1 CAZ END HET 3FV 44 HETNAM 3FV 4-chloro-1-(piperidin-4-yl)-N-[3-(pyridin-2-yl)-1H-pyra HETNAM 2 3FV zol-4-yl]-1H-pyrazole-3-carboxamide FORMUL 3FV C17 H18 Cl1 N7 O1 RESIDUE 3FW 18 CONECT C24 4 C25 N6 H18 H19 CONECT C25 3 C24 C30 N26 CONECT C27 3 N26 N28 C31 CONECT C29 3 C30 N28 H20 CONECT C30 3 C25 C29 H21 CONECT N6 3 C24 H24 H2 CONECT N26 2 C25 C27 CONECT N28 2 C27 C29 CONECT C31 3 C27 N32 H28 CONECT N32 2 C31 H29 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C29 CONECT H21 1 C30 CONECT H24 1 N6 CONECT H28 1 C31 CONECT H29 1 N32 CONECT H2 1 N6 END HET 3FW 18 HETNAM 3FW 1-{2-[(Z)-iminomethyl]pyrimidin-4-yl}methanamine FORMUL 3FW C6 H8 N4 RESIDUE 3FX 34 CONECT OAA 1 SAO CONECT OAB 2 SAO HOAB CONECT OAC 2 CAM HOAC CONECT OAD 1 SAO CONECT CAE 4 CAF CAG HAE HAEA CONECT CAF 4 CAE CAH HAF HAFA CONECT CAG 4 CAE CAI HAG HAGA CONECT CAH 4 CAF CAN HAH HAHA CONECT CAI 4 CAG CAN HAI HAIA CONECT CAJ 4 NAL CAM HAJ HAJA CONECT CAK 4 CAM SAO HAK HAKA CONECT NAL 3 CAJ CAN HNAL CONECT CAM 4 OAC CAJ CAK HAM CONECT CAN 4 CAH CAI NAL HAN CONECT SAO 4 OAA OAB OAD CAK CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAL 1 NAL CONECT HAM 1 CAM CONECT HAN 1 CAN END HET 3FX 34 HETNAM 3FX (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic ac HETNAM 2 3FX id FORMUL 3FX C9 H19 N1 O4 S1 RESIDUE 3FY 64 CONECT CAA 4 CAY HAA HAAA HAAB CONECT CAB 4 NBG HAB HABA HABB CONECT CAC 4 NBH HAC HACA HACB CONECT OAD 1 SBI CONECT OAE 1 SBI CONECT BRAF 1 CAZ CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAL HAH CONECT CAI 3 CAG CAY HAI CONECT CAJ 3 CAM CAZ HAJ CONECT CAK 3 CAN CAZ HAK CONECT CAL 3 CAH CBB HAL CONECT CAM 3 CAJ CBA HAM CONECT CAN 3 CAK CBA HAN CONECT CAO 3 NAW CBC HAO CONECT CAP 3 NAW NBH HAP CONECT CAQ 3 NAX NBG HAQ CONECT CAR 3 CBD NBG HAR CONECT CAS 4 CAT NBE HAS HASA CONECT CAT 4 CAS NBF HAT HATA CONECT CAU 4 CBB NBF HAU HAUA CONECT CAV 4 CBC NBE HAV HAVA CONECT NAW 2 CAO CAP CONECT NAX 2 CAQ CBD CONECT CAY 3 CAA CAI CBB CONECT CAZ 3 BRAF CAJ CAK CONECT CBA 3 CAM CAN NBE CONECT CBB 3 CAL CAU CAY CONECT CBC 3 CAO CAV NBH CONECT CBD 3 CAR NAX SBI CONECT NBE 3 CAS CAV CBA CONECT NBF 3 CAT CAU SBI CONECT NBG 3 CAB CAQ CAR CONECT NBH 3 CAC CAP CBC CONECT SBI 4 OAD OAE CBD NBF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV END HET 3FY 64 HETNAM 3FY N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl HETNAM 2 3FY ]amino}ethyl)-1-methyl-N-(2-methylbenzyl)-1H-imidazole- HETNAM 3 3FY 4-sulfonamide FORMUL 3FY C25 H29 Br1 N6 O2 S1 RESIDUE 3FZ 19 CONECT O 1 C7 CONECT C1 3 N1 C2 N2 CONECT N1 3 C1 HN1 HN1A CONECT C2 3 C1 C3 C8 CONECT N2 2 C1 HN2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 O C6 H7 CONECT C8 3 C2 C6 H8 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 END HET 3FZ 19 HETNAM 3FZ 3-formylbenzenecarboximidamide FORMUL 3FZ C8 H8 N2 O1 RESIDUE 3G1 30 CONECT C1 3 C2 C6 S1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C6 3 C1 C5 H3 CONECT C8 4 S1 C9 H4 H5 CONECT C10 3 C11 C9 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C14 H9 CONECT C14 3 C13 C9 H10 CONECT O2 1 C7 CONECT C7 3 C2 O2 O3 CONECT O3 2 C7 H11 CONECT C5 3 C4 C6 H12 CONECT S1 3 C1 C8 O1 CONECT O1 1 S1 CONECT C9 3 C8 C10 C14 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 O3 CONECT H12 1 C5 END HET 3G1 30 HETNAM 3G1 2-[(S)-benzylsulfinyl]benzoic acid FORMUL 3G1 C14 H12 O3 S1 RESIDUE 3G3 27 CONECT O18 1 C12 CONECT C12 3 O18 C11 N8 CONECT C11 3 C12 C13 C10 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C10 H16 CONECT C10 3 C11 C16 C9 CONECT N8 3 C12 C9 C7 CONECT C9 3 C10 N8 O17 CONECT O17 1 C9 CONECT C7 4 N8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 3 C6 N4 N1 CONECT N4 2 C5 N3 CONECT N3 2 N4 N2 CONECT N2 2 N3 N1 CONECT N1 3 C5 N2 HN1 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN1 1 N1 END HET 3G3 27 HETNAM 3G3 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dion HETNAM 2 3G3 e FORMUL 3G3 C11 H9 N5 O2 RESIDUE 3G4 48 CONECT CL7 1 C1 CONECT C1 3 CL7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C6 3 C1 C8 C5 CONECT C8 4 C6 H8 H8A H8B CONECT C5 3 C4 C6 S9 CONECT S9 4 C5 O11 O12 N10 CONECT O11 1 S9 CONECT O12 1 S9 CONECT N10 3 S9 C13 HN10 CONECT C13 3 N10 N14 C18 CONECT N14 2 C13 C15 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 N14 C16 C19 CONECT C19 4 C15 C20 H19 H19A CONECT C20 3 C19 O22 N21 CONECT O22 1 C20 CONECT N21 3 C20 C23 C24 CONECT C23 4 N21 C26 H23 H23A CONECT C26 4 C23 H26 H26A H26B CONECT C24 4 N21 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN10 1 N10 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET 3G4 48 HETNAM 3G4 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin- HETNAM 2 3G4 2-yl)-N,N-diethylacetamide FORMUL 3G4 C18 H22 Cl1 N3 O3 S1 RESIDUE 3G6 57 CONECT CAY 4 CAW CAV CAO CAC CONECT CAX 4 CAU CAR CAN CAB CONECT CAW 4 CAY CAT CAL H1 CONECT CAV 4 CAY CAS CAK H2 CONECT CAU 4 CAX CAT CAM H3 CONECT CAT 4 CAW CAU CAJ H4 CONECT CAS 4 CAV CAQ CAA H5 CONECT CAR 3 CAX CAG CAI CONECT CAQ 3 CAS OAE OAF CONECT CAP 3 OAD CAH CAG CONECT CAO 4 CAY CAM H6 H7 CONECT OAD 1 CAP CONECT CAM 4 CAU CAO H8 H9 CONECT CAL 4 CAW CAK H10 H11 CONECT CAH 4 CAP CAN H12 H13 CONECT CAG 3 CAR CAP H14 CONECT CAA 4 CAS H15 H16 H17 CONECT CAC 4 CAY H18 H19 H20 CONECT OAE 2 CAQ H21 CONECT OAF 1 CAQ CONECT CAK 4 CAV CAL H22 H23 CONECT CAJ 4 CAT CAI H24 H25 CONECT CAI 4 CAR CAJ H26 H27 CONECT CAN 4 CAX CAH H28 H29 CONECT CAB 4 CAX H30 H31 H32 CONECT H1 1 CAW CONECT H2 1 CAV CONECT H3 1 CAU CONECT H4 1 CAT CONECT H5 1 CAS CONECT H6 1 CAO CONECT H7 1 CAO CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAH CONECT H13 1 CAH CONECT H14 1 CAG CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAC CONECT H19 1 CAC CONECT H20 1 CAC CONECT H21 1 OAE CONECT H22 1 CAK CONECT H23 1 CAK CONECT H24 1 CAJ CONECT H25 1 CAJ CONECT H26 1 CAI CONECT H27 1 CAI CONECT H28 1 CAN CONECT H29 1 CAN CONECT H30 1 CAB CONECT H31 1 CAB CONECT H32 1 CAB END HET 3G6 57 HETNAM 3G6 (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2, HETNAM 2 3G6 3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyc HETNAM 3 3G6 lopenta[a]phenanthren-17-yl]propanoic acid (non-preferr HETNAM 4 3G6 ed name) FORMUL 3G6 C22 H32 O3 RESIDUE 3G7 63 CONECT N1 3 C10 C12 C9 CONECT C2 3 C7 C3 C1 CONECT N3 3 C18 C19 H1 CONECT C4 3 C5 C3 H2 CONECT C5 3 C4 C6 N CONECT C6 3 C5 C7 H3 CONECT C7 3 C2 C6 H4 CONECT C10 4 N1 C11 H5 H6 CONECT C16 4 C17 C18 C15 H7 CONECT C17 4 C16 N2 H8 H9 CONECT C18 3 N3 C16 O2 CONECT C20 3 C21 C19 H10 CONECT C21 3 C20 C22 H11 CONECT CL 1 C23 CONECT C23 3 CL C22 C24 CONECT C22 3 C21 C23 O3 CONECT O3 2 C22 H12 CONECT C24 3 C23 C19 H13 CONECT C19 3 N3 C20 C24 CONECT O2 1 C18 CONECT C15 4 C16 C14 H14 H15 CONECT C14 4 C15 N2 H16 H17 CONECT N2 3 C17 C14 C13 CONECT C13 4 N2 C12 H19 H20 CONECT C12 3 N1 C13 O1 CONECT O1 1 C12 CONECT C9 4 N1 C8 H21 H22 CONECT C8 4 C9 N H23 H24 CONECT C11 4 C10 N H25 H26 CONECT N 3 C5 C8 C11 CONECT C3 3 C2 C4 H27 CONECT C1 3 C2 O C CONECT O 1 C1 CONECT C 4 C1 H28 H29 H30 CONECT H1 1 N3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 O3 CONECT H13 1 C24 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C9 CONECT H22 1 C9 CONECT H23 1 C8 CONECT H24 1 C8 CONECT H25 1 C11 CONECT H26 1 C11 CONECT H27 1 C3 CONECT H28 1 C CONECT H29 1 C CONECT H30 1 C END HET 3G7 63 HETNAM 3G7 (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl HETNAM 2 3G7 }-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide FORMUL 3G7 C25 H29 Cl1 N4 O4 RESIDUE 3G8 40 CONECT CAA 4 CAL H1 H2 H3 CONECT CAL 4 CAA NAW H4 H5 CONECT NAW 3 CAL CAM CAQ CONECT CAM 4 NAW CAB H6 H7 CONECT CAB 4 CAM H8 H9 H10 CONECT CAQ 3 NAW CAJ CAH CONECT CAJ 3 CAQ CAV H11 CONECT CAH 3 CAQ CAI H12 CONECT CAI 3 CAH CAU H13 CONECT CAU 3 CAI CAK CAV CONECT CAK 3 CAU CAS H14 CONECT CAV 3 CAJ CAU OAN CONECT OAN 2 CAV CAT CONECT CAT 3 OAN OAD CAS CONECT OAD 1 CAT CONECT CAS 3 CAK CAT CAP CONECT CAP 3 CAS OAC CAR CONECT OAC 1 CAP CONECT CAR 3 CAP SAO CAG CONECT SAO 2 CAR CAF CONECT CAF 3 SAO CAE H15 CONECT CAE 3 CAF CAG H16 CONECT CAG 3 CAR CAE H17 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAJ CONECT H12 1 CAH CONECT H13 1 CAI CONECT H14 1 CAK CONECT H15 1 CAF CONECT H16 1 CAE CONECT H17 1 CAG END HET 3G8 40 HETNAM 3G8 7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2 HETNAM 2 3G8 -one FORMUL 3G8 C18 H17 N1 O3 S1 RESIDUE 3G9 43 CONECT CAA 4 CAQ H1 H2 H3 CONECT CAQ 3 CAA OAB CAT CONECT OAB 1 CAQ CONECT CAT 3 CAQ CAI CAH CONECT CAI 3 CAT CAK H4 CONECT CAK 3 CAI CAV H5 CONECT CAH 3 CAT CAJ H6 CONECT CAJ 3 CAH CAV H7 CONECT CAV 3 CAK CAJ NAX CONECT NAX 3 CAV CAP CAO CONECT CAP 4 NAX CAN H8 H9 CONECT CAN 4 CAP NAW H10 H11 CONECT CAO 4 NAX CAM H12 H13 CONECT CAM 4 CAO NAW H14 H15 CONECT NAW 3 CAN CAM CAR CONECT CAR 3 NAW OAC CAU CONECT OAC 1 CAR CONECT CAU 3 CAR CAL CAG CONECT CAL 3 CAU CAS H16 CONECT CAS 3 CAL CL1 CAF CONECT CL1 1 CAS CONECT CAF 3 CAS CAE H17 CONECT CAE 3 CAF CAG H18 CONECT CAG 3 CAU CAE H19 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAI CONECT H5 1 CAK CONECT H6 1 CAH CONECT H7 1 CAJ CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAL CONECT H17 1 CAF CONECT H18 1 CAE CONECT H19 1 CAG END HET 3G9 43 HETNAM 3G9 1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone FORMUL 3G9 C19 H19 Cl1 N2 O2 RESIDUE 3GA 32 CONECT C2 4 C3 C1 H21 H22 CONECT C3 4 C2 NE H31 H32 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O H3 CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CZ 3 NE NH1 NH2 CONECT NE 3 C3 CZ CD CONECT C1 4 C2 CG H11 H12 CONECT CG 4 CB C1 CD HG CONECT CD 4 NE CG HD1 HD2 CONECT NH1 2 CZ HN11 CONECT NH2 3 CZ HN21 HN22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT HG 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HN11 1 NH1 CONECT H2 1 N CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT H3 1 C END HET 3GA 32 HETNAM 3GA (3S)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximi HETNAM 2 3GA damide FORMUL 3GA C9 H18 N4 O1 RESIDUE 3GB 198 CONECT C 4 O CA CBW H CONECT N 3 CA CCC HN CONECT O 2 C HO CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAO CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CA 4 C N CB HA CONECT CB 4 CA OBC HB HBA CONECT CAL 4 CAM OAU OBF HAL CONECT CAM 4 CAL CAN OAR HAM CONECT CAN 4 CAM CAO OAS HAN CONECT CAO 4 O1 CAN CAP HAO CONECT CAP 4 CAO CAQ OAU HAP CONECT CAQ 4 CAP OAV HAQ HAQA CONECT OAR 2 CAM HOAR CONECT OAS 2 CAN HOAS CONECT OAU 2 CAL CAP CONECT OAV 2 CAQ HOAV CONECT CAW 4 CAX CBB OBD HAW CONECT CAX 4 CAW CAY OBE HAX CONECT CAY 4 CAX CAZ OBF HAY CONECT CAZ 4 CAY CBA OBG HAZ CONECT CBA 4 CAZ OBH HBAA HBAB CONECT CBB 4 CAW OBC OBG HBB CONECT OBC 2 CB CBB CONECT OBD 2 CAW HOBD CONECT OBE 2 CAX HOBE CONECT OBF 2 CAL CAY CONECT OBG 2 CAZ CBB CONECT OBH 2 CBA HOBH CONECT CBI 4 CBJ HBI HBIA HBIB CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 4 CBP CBR HBQ HBQA CONECT CBR 4 CBQ CBS HBR HBRA CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 4 CBS CBU HBT HBTA CONECT CBU 4 CBT CBV HBU HBUA CONECT CBV 3 CBU CBW HBV CONECT CBW 3 C CBV HBW CONECT CCC 3 N OCD CCE CONECT OCD 1 CCC CONECT CCE 4 CCC CCF HCE HCEA CONECT CCF 4 CCE CCG HCF HCFA CONECT CCG 4 CCF CCH HCG HCGA CONECT CCH 4 CCG CCI HCH HCHA CONECT CCI 4 CCH CCJ HCI HCIA CONECT CCJ 4 CCI CCK HCJ HCJA CONECT CCK 4 CCJ CCL HCK HCKA CONECT CCL 4 CCK CCM HCL HCLA CONECT CCM 4 CCL CCN HCM HCMA CONECT CCN 4 CCM CCO HCN HCNA CONECT CCO 4 CCN CCP HCO HCOA CONECT CCP 4 CCO CCQ HCP HCPA CONECT CCQ 4 CCP CCR HCQ HCQA CONECT CCR 4 CCQ CCS HCR HCRA CONECT CCS 4 CCR CCT HCS HCSA CONECT CCT 4 CCS CCU HCT HCTA CONECT CCU 4 CCT CCV HCU HCUA CONECT CCV 4 CCU CCW HCV HCVA CONECT CCW 4 CCV CCX HCW HCWA CONECT CCX 4 CCW CCY HCX HCXA CONECT CCY 4 CCX CCZ HCY HCYA CONECT CCZ 4 CCY CDA HCZ HCZA CONECT CDA 4 CCZ CDB HDA HDAA CONECT CDB 4 CDA CDC HDB HDBA CONECT CDC 4 CDB HDC HDCA HDCB CONECT H 1 C CONECT HN 1 N CONECT HO 1 O CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HOAR 1 OAR CONECT HOAS 1 OAS CONECT HOAV 1 OAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HOBD 1 OBD CONECT HOBE 1 OBE CONECT HOBH 1 OBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBIB 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBW 1 CBW CONECT HCE 1 CCE CONECT HCEA 1 CCE CONECT HCF 1 CCF CONECT HCFA 1 CCF CONECT HCG 1 CCG CONECT HCGA 1 CCG CONECT HCH 1 CCH CONECT HCHA 1 CCH CONECT HCI 1 CCI CONECT HCIA 1 CCI CONECT HCJ 1 CCJ CONECT HCJA 1 CCJ CONECT HCK 1 CCK CONECT HCL 1 CCL CONECT HCM 1 CCM CONECT HCMA 1 CCM CONECT HCN 1 CCN CONECT HCNA 1 CCN CONECT HCO 1 CCO CONECT HCOA 1 CCO CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HCQ 1 CCQ CONECT HCQA 1 CCQ CONECT HCR 1 CCR CONECT HCRA 1 CCR CONECT HCS 1 CCS CONECT HCSA 1 CCS CONECT HCT 1 CCT CONECT HCTA 1 CCT CONECT HCU 1 CCU CONECT HCUA 1 CCU CONECT HCV 1 CCV CONECT HCVA 1 CCV CONECT HCW 1 CCW CONECT HCWA 1 CCW CONECT HCX 1 CCX CONECT HCXA 1 CCX CONECT HCY 1 CCY CONECT HCYA 1 CCY CONECT HCZ 1 CCZ CONECT HCZA 1 CCZ CONECT HDA 1 CDA CONECT HDAA 1 CDA CONECT HDB 1 CDB CONECT HDBA 1 CDB CONECT HDC 1 CDC CONECT HDCA 1 CDC CONECT HDCB 1 CDC CONECT HCLA 1 CCL CONECT HCKA 1 CCK END HET 3GB 198 HETSYN 3GB Globotrihexosylceramide HETNAM 3GB N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta- HETNAM 2 3GB D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3- HETNAM 3 3GB hydroxyoctadec-4-en-2-yl]hexacosanamide FORMUL 3GB C62 H117 N1 O18 RESIDUE 3GC 30 CONECT N1 3 CA1 H11 H22 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 H2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 O3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HG2 CONECT O3 2 C2 H3 CONECT H11 1 N1 CONECT H22 1 N1 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 SG2 CONECT H3 1 O3 END HET 3GC 30 HETNAM 3GC GAMMA-GLUTAMYLCYSTEINE FORMUL 3GC C8 H14 N2 O5 S1 RESIDUE 3GD 165 CONECT C 4 O CA CBW H CONECT N 3 CA CCC HN CONECT O 2 C HO CONECT O1 2 CAO HO1 CONECT CA 4 C N CB HA CONECT CB 4 CA OBC HB HBA CONECT CAL 4 CAM OAU OBF HAL CONECT CAM 4 CAL CAN OAR HAM CONECT CAN 4 CAM CAO OAS HAN CONECT CAO 4 O1 CAN CAP HAO CONECT CAP 4 CAO CAQ OAU HAP CONECT CAQ 4 CAP OAV HAQ HAQA CONECT OAR 2 CAM HOAR CONECT OAS 2 CAN HOAS CONECT OAU 2 CAL CAP CONECT OAV 2 CAQ HOAV CONECT CAW 4 CAX CBB OBD HAW CONECT CAX 4 CAW CAY OBE HAX CONECT CAY 4 CAX CAZ OBF HAY CONECT CAZ 4 CAY CBA OBG HAZ CONECT CBA 4 CAZ OBH HBAA HBAB CONECT CBB 4 CAW OBC OBG HBB CONECT OBC 2 CB CBB CONECT OBD 2 CAW HOBD CONECT OBE 2 CAX HOBE CONECT OBF 2 CAL CAY CONECT OBG 2 CAZ CBB CONECT OBH 2 CBA HOBH CONECT CBI 4 CBJ HBI HBIA HBIB CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 4 CBP CBR HBQ HBQA CONECT CBR 4 CBQ CBS HBR HBRA CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 4 CBS CBU HBT HBTA CONECT CBU 4 CBT CBV HBU HBUA CONECT CBV 3 CBU CBW HBV CONECT CBW 3 C CBV HBW CONECT CCC 3 N OCD CCE CONECT OCD 1 CCC CONECT CCE 4 CCC CCF HCE HCEA CONECT CCF 4 CCE CCG HCF HCFA CONECT CCG 4 CCF CCH HCG HCGA CONECT CCH 4 CCG CCI HCH HCHA CONECT CCI 4 CCH CCJ HCI HCIA CONECT CCJ 4 CCI CCK HCJ HCJA CONECT CCK 4 CCJ CCL HCK HCKA CONECT CCL 4 CCK CCM HCL HCLA CONECT CCM 4 CCL CCN HCM HCMA CONECT CCN 4 CCM CCO HCN HCNA CONECT CCO 4 CCN CCP HCO HCOA CONECT CCP 4 CCO CCQ HCP HCPA CONECT CCQ 4 CCP CCR HCQ HCQA CONECT CCR 4 CCQ CCS HCR HCRA CONECT CCS 4 CCR CCT HCS HCSA CONECT CCT 4 CCS CCU HCT HCTA CONECT CCU 4 CCT CCV HCU HCUA CONECT CCV 4 CCU CCW HCV HCVA CONECT CCW 4 CCV CCX HCW HCWA CONECT CCX 4 CCW CCY HCX HCXA CONECT CCY 4 CCX HCY HCYA HCYB CONECT H 1 C CONECT HN 1 N CONECT HO 1 O CONECT HO1 1 O1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HOAR 1 OAR CONECT HOAS 1 OAS CONECT HOAV 1 OAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HOBD 1 OBD CONECT HOBE 1 OBE CONECT HOBH 1 OBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBIB 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBV 1 CBV CONECT HBW 1 CBW CONECT HCE 1 CCE CONECT HCEA 1 CCE CONECT HCF 1 CCF CONECT HCFA 1 CCF CONECT HCG 1 CCG CONECT HCGA 1 CCG CONECT HCH 1 CCH CONECT HCHA 1 CCH CONECT HCI 1 CCI CONECT HCIA 1 CCI CONECT HCJ 1 CCJ CONECT HCK 1 CCK CONECT HCL 1 CCL CONECT HCM 1 CCM CONECT HCN 1 CCN CONECT HCNA 1 CCN CONECT HCO 1 CCO CONECT HCOA 1 CCO CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HCQ 1 CCQ CONECT HCQA 1 CCQ CONECT HCR 1 CCR CONECT HCRA 1 CCR CONECT HCS 1 CCS CONECT HCSA 1 CCS CONECT HCT 1 CCT CONECT HCTA 1 CCT CONECT HCU 1 CCU CONECT HCUA 1 CCU CONECT HCV 1 CCV CONECT HCVA 1 CCV CONECT HCW 1 CCW CONECT HCWA 1 CCW CONECT HCX 1 CCX CONECT HCXA 1 CCX CONECT HCY 1 CCY CONECT HCYA 1 CCY CONECT HCYB 1 CCY CONECT HCJA 1 CCJ CONECT HCKA 1 CCK CONECT HCLA 1 CCL CONECT HCMA 1 CCM CONECT HBUA 1 CBU END HET 3GD 165 HETNAM 3GD N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D- HETNAM 2 3GD glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosana HETNAM 3 3GD mide FORMUL 3GD C52 H99 N1 O13 RESIDUE 3GE 35 CONECT OAC 2 CAI H17 CONECT CAI 4 OAC CAN H1 H18 CONECT CAN 4 CAI CAK CAJ H2 CONECT CAK 4 CAN OAG H3 H4 CONECT OAG 2 CAK H5 CONECT CAJ 4 CAN N H6 H19 CONECT N 3 CAJ CA H20 CONECT CA 4 N C CB H7 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H8 CONECT CB 4 CA CG1 CG2 SAP CONECT CG1 4 CB H9 H10 H11 CONECT CG2 4 CB H12 H13 H14 CONECT SAP 3 CB OAE OAF CONECT OAE 1 SAP CONECT OAF 1 SAP CONECT H1 1 CAI CONECT H2 1 CAN CONECT H3 1 CAK CONECT H4 1 CAK CONECT H5 1 OAG CONECT H6 1 CAJ CONECT H7 1 CA CONECT H8 1 OXT CONECT H9 1 CG1 CONECT H10 1 CG1 CONECT H11 1 CG1 CONECT H12 1 CG2 CONECT H13 1 CG2 CONECT H14 1 CG2 CONECT H17 1 OAC CONECT H18 1 CAI CONECT H19 1 CAJ CONECT H20 1 N END HET 3GE 35 HETNAM 3GE (2S)-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-2-[[2-(hydr HETNAM 2 3GE oxymethyl)-3-oxidanyl-propyl]amino]-3-methyl-butanoic a HETNAM 3 3GE cid FORMUL 3GE C9 H18 N1 O6 S1 RESIDUE 3GF 52 CONECT C29 4 N26 H1 H2 H3 CONECT N26 3 C29 C27 C25 CONECT C27 4 N26 C28 H5 H6 CONECT C28 4 C27 N18 H7 H8 CONECT N18 3 C28 C24 C14 CONECT C24 4 N18 C25 H9 H10 CONECT C25 4 N26 C24 H11 H12 CONECT C14 3 N18 C15 N13 CONECT C15 3 C14 C16 H13 CONECT C16 3 C15 C17 C11 CONECT C17 3 C16 C19 C23 CONECT C19 3 C17 C20 H14 CONECT C20 3 C19 N21 H15 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H16 CONECT C23 3 C17 C22 H17 CONECT C11 3 C16 N12 C8 CONECT N12 2 C11 N13 CONECT N13 2 C14 N12 CONECT C8 3 C11 C7 C9 CONECT C7 3 C8 C6 H18 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H19 CONECT C4 3 C5 C3 H20 CONECT C3 3 C4 C2 H21 CONECT C2 3 C3 C1 H22 CONECT C1 3 C6 C2 C10 CONECT C10 3 C1 C9 H23 CONECT C9 3 C8 C10 H24 CONECT H1 1 C29 CONECT H2 1 C29 CONECT H3 1 C29 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C25 CONECT H12 1 C25 CONECT H13 1 C15 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C7 CONECT H19 1 C5 CONECT H20 1 C4 CONECT H21 1 C3 CONECT H22 1 C2 CONECT H23 1 C10 CONECT H24 1 C9 END HET 3GF 52 HETNAM 3GF 6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyrid HETNAM 2 3GF in-4-yl)pyridazine FORMUL 3GF C24 H23 N5 RESIDUE 3GG 33 CONECT O21 1 C8 CONECT C8 3 O21 N7 N9 CONECT N7 3 C8 C3 H1 CONECT C3 3 N7 C4 C2 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 H4 CONECT C1 3 C6 C2 H5 CONECT C2 3 C3 C1 H6 CONECT N9 3 C8 C10 H7 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H8 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H10 CONECT C15 3 C10 C14 H11 CONECT C16 3 C13 N17 N20 CONECT N17 3 C16 N18 H12 CONECT N18 2 N17 N19 CONECT N19 2 N18 N20 CONECT N20 2 C16 N19 CONECT H1 1 N7 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C1 CONECT H6 1 C2 CONECT H7 1 N9 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 N17 END HET 3GG 33 HETNAM 3GG 1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea FORMUL 3GG C14 H12 N6 O1 RESIDUE 3GH 157 CONECT C1 4 C2 O1A H1 H1A CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAA HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C1A 4 O1A C2A O6A H1AA CONECT O1A 2 C1 C1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A C4A H3A H3AA CONECT C4A 4 C3A O4A C5M H4AA CONECT O4A 2 C4A HO4A CONECT O5A 2 C6A HO5A CONECT C5M 4 C4A C6A O6A H5M CONECT C6A 4 O5A C5M H6AA H6AB CONECT O6A 2 C1A C5M CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY HAZ HAZA HAZB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1AA 1 C1A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT H4AA 1 C4A CONECT HO4A 1 O4A CONECT HO5A 1 O5A CONECT H5M 1 C5M CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ END HET 3GH 157 HETNAM 3GH N-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]- HETNAM 2 3GH 3-hydroxyoctadecan-2-yl}hexacosanamide FORMUL 3GH C50 H99 N1 O7 RESIDUE 3GJ 45 CONECT O11 1 C10 CONECT C10 3 O11 N9 C12 CONECT N9 3 C10 C1 H1 CONECT C1 3 N9 C6 C2 CONECT C6 3 C1 CL7 C5 CONECT CL7 1 C6 CONECT C5 3 C6 N4 H2 CONECT N4 2 C5 C3 CONECT C3 3 N4 C2 H3 CONECT C2 3 C1 C3 CL8 CONECT CL8 1 C2 CONECT C12 3 C10 C17 C13 CONECT C17 3 C12 C16 H4 CONECT C16 3 C17 C15 O20 CONECT C15 3 C16 O18 C14 CONECT O18 2 C15 C19 CONECT C19 4 O18 H5 H6 H7 CONECT C14 3 C15 C13 H8 CONECT C13 3 C12 C14 H9 CONECT O20 2 C16 C21 CONECT C21 4 O20 C22 H10 H11 CONECT C22 3 C21 C26 O23 CONECT C26 3 C22 C25 H12 CONECT C25 3 C26 N24 C27 CONECT N24 2 C25 O23 CONECT O23 2 C22 N24 CONECT C27 4 C25 C28 H13 H14 CONECT C28 4 C27 H15 H16 H17 CONECT H1 1 N9 CONECT H2 1 C5 CONECT H3 1 C3 CONECT H4 1 C17 CONECT H5 1 C19 CONECT H6 1 C19 CONECT H7 1 C19 CONECT H8 1 C14 CONECT H9 1 C13 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 END HET 3GJ 45 HETNAM 3GJ N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-y HETNAM 2 3GJ l)methoxy]-4-methoxybenzamide FORMUL 3GJ C19 H17 Cl2 N3 O4 RESIDUE 3GL 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB OH CD HG CONECT OH 2 CG HH CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG 1 CG CONECT HH 1 OH CONECT HE1 1 OE1 CONECT HXT 1 OXT END HET 3GL 20 HETSYN 3GL 4-HYDROXY-GLUTAMIC-ACID HETNAM 3GL (2S,4S)-2-amino-4-hydroxy-pentanedioic acid FORMUL 3GL C5 H9 N1 O5 RESIDUE 3GM 65 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C10 C12 C13 CONECT C8 3 C3 C9 C16 CONECT C9 3 C4 C8 C18 CONECT C10 3 C5 C7 C21 CONECT C11 3 C6 C12 O35 CONECT C12 3 C7 C11 O34 CONECT C13 3 C7 O29 O31 CONECT C14 3 C22 N27 O32 CONECT C15 3 C23 O30 O33 CONECT C16 4 C8 C19 H161 H162 CONECT C17 4 C20 O34 H171 H172 CONECT C18 4 C9 C19 C21 H18 CONECT C19 4 C16 C18 N27 H19 CONECT C20 4 C17 C24 O35 H20 CONECT C21 4 C10 C18 H211 H212 CONECT C22 4 C14 C25 H221 H222 CONECT C23 4 C15 C24 H231 H232 CONECT C24 4 C20 C23 H241 H242 CONECT C25 4 C22 C26 H251 H252 CONECT C26 4 C25 N28 H261 H262 CONECT N27 3 C14 C19 H27 CONECT N28 3 C26 H281 H282 CONECT O29 1 C13 CONECT O30 2 C15 H30 CONECT O31 2 C13 H31 CONECT O32 1 C14 CONECT O33 1 C15 CONECT O34 2 C12 C17 CONECT O35 2 C11 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H31 1 O31 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H27 1 N27 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 O30 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 N28 CONECT H282 1 N28 END HET 3GM 65 HETNAM 3GM (2s)-6-[[(1r,2s)-2-(4-azanylbutanoylamino)-2,3-dihydro- HETNAM 2 3GM 1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dih HETNAM 3 3GM ydro-1,4-benzodioxine-5-carboxylic acid FORMUL 3GM C26 H30 N2 O7 RESIDUE 3GN 34 CONECT C4 3 C5 C3 N9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C1 H6 CONECT C8 3 C13 N7 N9 CONECT C10 3 C5 N11 O12 CONECT C13 4 C8 C17 N14 C18 CONECT C15 4 N14 C16 H15 H15A CONECT C17 4 C13 C16 H17 H17A CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 N7 CONECT N7 2 C8 C3 CONECT N9 3 C4 C8 HN9 CONECT N11 3 C10 HN11 HN1A CONECT O12 1 C10 CONECT N14 3 C13 C15 HN14 CONECT C16 4 C15 C17 H16 H16A CONECT C18 4 C13 H18 H18A H18B CONECT H6 1 C6 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN9 1 N9 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET 3GN 34 HETNAM 3GN 2-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-car HETNAM 2 3GN boxamide FORMUL 3GN C13 H16 N4 O1 RESIDUE 3GO 66 CONECT C28 3 C35 C25 H28 CONECT C35 3 C28 C40 C36 CONECT C40 3 C35 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C39 N37 H38 CONECT N37 2 C38 C36 CONECT C36 3 C35 N37 C27 CONECT C27 3 C36 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C28 C26 C24 CONECT C24 4 C25 N23 H24 H24A CONECT N23 3 C24 C6 HN23 CONECT C6 3 N23 N7 N5 CONECT N7 2 C6 C8 CONECT C8 3 N7 C4 C9 CONECT C4 3 C8 N10 N1 CONECT N10 3 C4 HN10 HN1A CONECT N1 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C9 CONECT C9 3 C8 N3 N5 CONECT N5 3 C6 C9 C11 CONECT C11 4 N5 O12 C31 H11 CONECT O12 2 C11 C13 CONECT C31 4 C11 O34 C32 H31 CONECT O34 2 C31 HO34 CONECT C32 4 C31 O33 C13 H32 CONECT O33 2 C32 HO33 CONECT C13 4 O12 C32 C14 H13 CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C29 C21 CONECT C29 2 C20 N30 CONECT N30 1 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H28 1 C28 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HN23 1 N23 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H31 1 C31 CONECT HO34 1 O34 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET 3GO 66 HETSYN 3GO 5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]aden HETSYN 2 3GO osine HETNAM 3GO 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamin HETNAM 2 3GO o)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]b HETNAM 3 3GO enzonitrile FORMUL 3GO C28 H26 N8 O4 RESIDUE 3GP 38 CONECT P 4 O1P O2P O3P O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 3GP 38 HETNAM 3GP GUANOSINE-3'-MONOPHOSPHATE FORMUL 3GP C10 H14 N5 O8 P1 RESIDUE 3GQ 21 CONECT OAC 2 CAL H1 CONECT CAL 3 OAC OAF CAO CONECT OAF 1 CAL CONECT CAO 3 CAL CAM CAN CONECT CAM 3 CAO CAJ CAH CONECT CAJ 3 CAM OAD OAA CONECT OAD 1 CAJ CONECT OAA 2 CAJ H2 CONECT CAH 3 CAM CAG H3 CONECT CAG 3 CAH CAI H4 CONECT CAI 3 CAG CAN H5 CONECT CAN 3 CAO CAI CAK CONECT CAK 3 CAN OAE OAB CONECT OAE 2 CAK H6 CONECT OAB 1 CAK CONECT H1 1 OAC CONECT H2 1 OAA CONECT H3 1 CAH CONECT H4 1 CAG CONECT H5 1 CAI CONECT H6 1 OAE END HET 3GQ 21 HETNAM 3GQ benzene-1,2,3-tricarboxylic acid FORMUL 3GQ C9 H6 O6 RESIDUE 3GR 12 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT O1 2 C1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 3 C2 O3 H3 CONECT O3 1 C3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1 1 O1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 END HET 3GR 12 HETSYN 3GR (2R)-2,3-DIHYDROXYPROPANAL HETNAM 3GR GLYCERALDEHYDE FORMUL 3GR C3 H6 O3 RESIDUE 3GS 38 CONECT CAB 4 OAN H1 H2 H3 CONECT OAN 2 CAB CAP CONECT CAP 3 OAN OAD CAU CONECT OAD 1 CAP CONECT CAU 3 CAP CAT CAV CONECT CAT 3 CAU CAO CAS CONECT CAO 3 CAT OAC OAM CONECT OAC 1 CAO CONECT OAM 2 CAO CAA CONECT CAA 4 OAM H4 H5 H6 CONECT CAS 3 CAT CAK NAW CONECT CAK 4 CAS SAX H7 H8 CONECT SAX 3 CAK OAE CAL CONECT OAE 1 SAX CONECT CAL 4 SAX NAW H10 H11 CONECT NAW 3 CAS CAL CAV CONECT CAV 3 CAU NAW CAR CONECT CAR 3 CAV CAJ CAI CONECT CAJ 3 CAR CAQ H12 CONECT CAQ 3 CAJ FAF CAH CONECT FAF 1 CAQ CONECT CAH 3 CAQ CAG H13 CONECT CAG 3 CAH CAI H14 CONECT CAI 3 CAR CAG H15 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAK CONECT H8 1 CAK CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAJ CONECT H13 1 CAH CONECT H14 1 CAG CONECT H15 1 CAI END HET 3GS 38 HETNAM 3GS dimethyl (2R)-5-(3-fluorophenyl)-1H-pyrrolo[1,2-c][1,3] HETNAM 2 3GS thiazole-6,7-dicarboxylate 2-oxide FORMUL 3GS C16 H14 F1 N1 O5 S1 RESIDUE 3GT 94 CONECT CBJ 4 CBI H1 H2 H3 CONECT CBI 4 CBJ OBK CBH CAS CONECT OBK 2 CBI CBH CONECT CBH 4 CBI OBK CBF H4 CONECT CBF 4 CBH CBG CBA H5 CONECT CBG 4 CBF H6 H7 H8 CONECT CBA 4 CBF CAZ OBB H9 CONECT CAZ 4 CBA CAW H10 H11 CONECT OBB 2 CBA CBC CONECT CBC 3 OBB OBE NBD CONECT OBE 1 CBC CONECT NBD 3 CBC CAW H12 CONECT CAW 4 CAZ NBD OBL CAV CONECT OBL 2 CAW H13 CONECT CAV 4 CAW OAX CAU H14 CONECT OAX 2 CAV CAY CONECT CAY 4 OAX H15 H16 H17 CONECT CAU 3 CAV CAT H18 CONECT CAT 3 CAU CAJ H19 CONECT CAJ 3 CAT CAH H20 CONECT CAH 3 CAJ CAI CAG CONECT CAI 4 CAH H21 H22 H23 CONECT CAG 4 CAH CAF H24 H25 CONECT CAF 3 CAG CAE CAA CONECT CAE 3 CAF CAD H26 CONECT CAA 3 CAF CAB H27 CONECT CAB 3 CAA OAK CAC CONECT OAK 2 CAB CAL CONECT CAL 4 OAK H28 H29 H30 CONECT CAC 3 CAB CL1 CAD CONECT CL1 1 CAC CONECT CAD 3 CAE CAC NAN CONECT NAN 3 CAD CAO CAP CONECT CAO 4 NAN H31 H32 H33 CONECT CAP 3 NAN OAR CAQ CONECT OAR 1 CAP CONECT CAQ 4 CAP CAS H34 H35 CONECT CAS 4 CBI CAQ OBM H36 CONECT OBM 2 CAS C CONECT C 3 OBM O CA CONECT O 1 C CONECT CA 4 C CB N H37 CONECT CB 4 CA H38 H39 H40 CONECT N 3 CA CBT CBS CONECT CBT 4 N H41 H42 H43 CONECT CBS 3 N OBV CBU CONECT OBV 1 CBS CONECT CBU 4 CBS H44 H45 H46 CONECT H1 1 CBJ CONECT H2 1 CBJ CONECT H3 1 CBJ CONECT H4 1 CBH CONECT H5 1 CBF CONECT H6 1 CBG CONECT H7 1 CBG CONECT H8 1 CBG CONECT H9 1 CBA CONECT H10 1 CAZ CONECT H11 1 CAZ CONECT H12 1 NBD CONECT H13 1 OBL CONECT H14 1 CAV CONECT H15 1 CAY CONECT H16 1 CAY CONECT H17 1 CAY CONECT H18 1 CAU CONECT H19 1 CAT CONECT H20 1 CAJ CONECT H21 1 CAI CONECT H22 1 CAI CONECT H23 1 CAI CONECT H24 1 CAG CONECT H25 1 CAG CONECT H26 1 CAE CONECT H27 1 CAA CONECT H28 1 CAL CONECT H29 1 CAL CONECT H30 1 CAL CONECT H31 1 CAO CONECT H32 1 CAO CONECT H33 1 CAO CONECT H34 1 CAQ CONECT H35 1 CAQ CONECT H36 1 CAS CONECT H37 1 CA CONECT H38 1 CB CONECT H39 1 CB CONECT H40 1 CB CONECT H41 1 CBT CONECT H42 1 CBT CONECT H43 1 CBT CONECT H44 1 CBU CONECT H45 1 CBU CONECT H46 1 CBU END HET 3GT 94 HETNAM 3GT (3beta,4beta,5beta,10beta,11E,13E)-maytansine FORMUL 3GT C34 H46 Cl1 N3 O10 RESIDUE 3GU 45 CONECT C1 4 N6 C21 C24 H1 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C1 C6 HN6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C21 4 C1 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C1 C23 H24 H24A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET 3GU 45 HETNAM 3GU N6-cyclopentyladenosine FORMUL 3GU C15 H21 N5 O4 RESIDUE 3GV 27 CONECT O13 1 C9 CONECT C9 3 O13 C10 N8 CONECT C10 4 C9 C11 H10 H10A CONECT N8 3 C9 C12 C4 CONECT C12 4 N8 C11 H12 H12A CONECT C11 4 C10 C12 C14 H11 CONECT C14 3 C11 O15 O16 CONECT O15 2 C14 HO15 CONECT O16 1 C14 CONECT C4 3 N8 C5 C3 CONECT C5 3 C4 O7 C6 CONECT O7 2 C5 HO7 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT HO15 1 O15 CONECT HO7 1 O7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 END HET 3GV 27 HETNAM 3GV (3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic HETNAM 2 3GV acid FORMUL 3GV C11 H11 N1 O4 RESIDUE 3GW 75 CONECT CBD 3 OAD CBE H1 CONECT OAD 1 CBD CONECT CBE 3 CBD SBB CAP CONECT SBB 2 CBE CBF CONECT CAP 3 CBE CAQ H4 CONECT CAQ 3 CAP CBF H5 CONECT CBF 3 SBB CAQ CBG CONECT CBG 3 CBF CAR CBH CONECT CAR 3 CBG NBS H7 CONECT CBH 3 CBG OAE NAV CONECT OAE 1 CBH CONECT NAV 3 CBH CBI H8 CONECT CBI 3 NAV OAF NBS CONECT OAF 1 CBI CONECT NBS 3 CAR CBI C1' CONECT C1' 4 NBS O4' C2' H9 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H10 CONECT O2' 2 C2' H11 CONECT C3' 4 C2' O3' C4' H12 CONECT O3' 2 C3' H13 CONECT C4' 4 O4' C3' C5' H14 CONECT C5' 4 C4' O5' H15 H16 CONECT O5' 2 C5' PBT CONECT PBT 4 O5' OAN OAG OBA CONECT OAN 2 PBT H17 CONECT OAG 1 PBT CONECT OBA 2 PBT PBU CONECT PBU 4 OBA OAO OAH O1 CONECT OAO 1 PBU CONECT OAH 2 PBU H18 CONECT O1 2 PBU C1 CONECT C1 4 O1 O5 C2 H19 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H20 CONECT C6 4 C5 O6 H21 H22 CONECT O6 2 C6 H23 CONECT C4 4 C5 O4 C3 H24 CONECT O4 2 C4 H25 CONECT C3 4 C4 O3 C2 H26 CONECT O3 2 C3 H27 CONECT C2 4 C1 C3 N2 H28 CONECT N2 3 C2 CBC H29 CONECT CBC 3 N2 CAA OAC CONECT CAA 4 CBC H30 H31 H32 CONECT OAC 1 CBC CONECT H1 1 CBD CONECT H4 1 CAP CONECT H5 1 CAQ CONECT H7 1 CAR CONECT H8 1 NAV CONECT H9 1 C1' CONECT H10 1 C2' CONECT H11 1 O2' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C4' CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 OAN CONECT H18 1 OAH CONECT H19 1 C1 CONECT H20 1 C5 CONECT H21 1 C6 CONECT H22 1 C6 CONECT H23 1 O6 CONECT H24 1 C4 CONECT H25 1 O4 CONECT H26 1 C3 CONECT H27 1 O3 CONECT H28 1 C2 CONECT H29 1 N2 CONECT H30 1 CAA CONECT H31 1 CAA CONECT H32 1 CAA END HET 3GW 75 HETNAM 3GW 5-(5-formylthiophen-2-yl)uridine-5'(2-(acetylamino)-2-d HETNAM 2 3GW eoxy-alpha-D-galactosyl)-diphosphate FORMUL 3GW C22 H29 N3 O18 P2 S1 RESIDUE 3GY 24 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 4 CAA CAJ H4 H5 CONECT CAJ 4 CAH CAB CAI H6 CONECT CAB 4 CAJ H7 H8 H9 CONECT CAI 3 CAJ CAF CAG CONECT CAF 3 CAI CAD H10 CONECT CAD 3 CAF CAC H11 CONECT CAC 3 CAD CAE H12 CONECT CAE 3 CAC CAG H13 CONECT CAG 3 CAI CAE H14 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAJ CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAF CONECT H11 1 CAD CONECT H12 1 CAC CONECT H13 1 CAE CONECT H14 1 CAG END HET 3GY 24 HETSYN 3GY sec-Butylbenzene HETNAM 3GY (2R)-butan-2-ylbenzene FORMUL 3GY C10 H14 RESIDUE 3GZ 30 CONECT CAA 4 CAG H1 H2 H3 CONECT CAG 4 CAA CAH H4 H5 CONECT CAH 4 CAG CAI H6 H7 CONECT CAI 4 CAH CAJ H8 H9 CONECT CAJ 4 CAI CAK H10 H11 CONECT CAK 4 CAJ CAL H12 H13 CONECT CAL 3 CAK CAE CAF CONECT CAE 3 CAL CAC H14 CONECT CAC 3 CAE CAB H15 CONECT CAB 3 CAC CAD H16 CONECT CAD 3 CAB CAF H17 CONECT CAF 3 CAL CAD H18 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAG CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAH CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 CAE CONECT H15 1 CAC CONECT H16 1 CAB CONECT H17 1 CAD CONECT H18 1 CAF END HET 3GZ 30 HETNAM 3GZ hexylbenzene FORMUL 3GZ C12 H18 RESIDUE 3H0 21 CONECT CAA 4 CAG H1 H2 H3 CONECT CAG 4 CAA CAH H4 H5 CONECT CAH 4 CAG CAI H6 H7 CONECT CAI 3 CAH CAE CAF CONECT CAE 3 CAI CAC H8 CONECT CAC 3 CAE CAB H9 CONECT CAB 3 CAC CAD H10 CONECT CAD 3 CAB CAF H11 CONECT CAF 3 CAI CAD H12 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAG CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAH CONECT H8 1 CAE CONECT H9 1 CAC CONECT H10 1 CAB CONECT H11 1 CAD CONECT H12 1 CAF END HET 3H0 21 HETNAM 3H0 propylbenzene FORMUL 3H0 C9 H12 RESIDUE 3H1 57 CONECT C01 3 C02 C06 O09 CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 C08 CONECT C04 3 C03 C05 CL12 CONECT C05 3 C04 C06 O11 CONECT C06 3 C01 C05 C13 CONECT C07 3 C02 O10 H07 CONECT C08 4 C03 H08 H08A H08B CONECT O09 2 C01 HO09 CONECT O10 1 C07 CONECT O11 2 C05 HO11 CONECT CL12 1 C04 CONECT C13 4 C06 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 4 C15 H16 H16A H16B CONECT C17 3 C15 C18 H29 CONECT C18 3 C17 C19 H18 CONECT C19 4 C18 C20 C24 C28 CONECT C20 4 C19 C21 C25 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 3 C22 C24 O26 CONECT C24 4 C19 C23 C27 H24 CONECT C25 4 C20 H25 H25A H25B CONECT O26 1 C23 CONECT C27 4 C24 H27 H27A H27B CONECT C28 4 C19 H28 H28A H28B CONECT H07 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 CONECT HO09 1 O09 CONECT HO11 1 O11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C17 END HET 3H1 57 HETSYN 3H1 ASCOCHLORIN HETNAM 3H1 3-chloro-4,6-dihydroxy-2-methyl-5-{(2E,4E)-3-methyl-5-[ HETNAM 2 3H1 (1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-di HETNAM 3 3H1 en-1-yl}benzaldehyde FORMUL 3H1 C23 H29 Cl1 O4 RESIDUE 3H2 27 CONECT CAA 4 CAG H1 H2 H3 CONECT CAG 4 CAA CAH H4 H5 CONECT CAH 4 CAG CAI H6 H7 CONECT CAI 4 CAH CAJ H8 H9 CONECT CAJ 4 CAI CAK H10 H11 CONECT CAK 3 CAJ CAE CAF CONECT CAE 3 CAK CAC H12 CONECT CAC 3 CAE CAB H13 CONECT CAB 3 CAC CAD H14 CONECT CAD 3 CAB CAF H15 CONECT CAF 3 CAK CAD H16 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAG CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAH CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAE CONECT H13 1 CAC CONECT H14 1 CAB CONECT H15 1 CAD CONECT H16 1 CAF END HET 3H2 27 HETNAM 3H2 pentylbenzene FORMUL 3H2 C11 H16 RESIDUE 3H3 68 CONECT C7 4 C8 C6 H1 H2 CONECT C8 3 C7 C9 H3 CONECT C2 3 C3 C1 H4 CONECT C3 3 C2 C4 H6 CONECT O3 1 C22 CONECT C4 3 C3 C5 H8 CONECT O4 1 C23 CONECT C5 3 C4 C6 H9 CONECT C6 4 C7 C5 H10 H11 CONECT C1 4 C2 C11 C H12 CONECT O1 2 C11 C10 CONECT C23 3 O4 N C24 CONECT N 3 C23 C22 H13 CONECT C22 3 O3 N C21 CONECT C21 4 C22 C20 H14 H15 CONECT C24 4 C23 C20 H16 H17 CONECT C20 4 C21 C24 C19 H18 CONECT C19 4 C20 C18 H19 H20 CONECT C18 4 C19 O5 C17 H21 CONECT O5 2 C18 H22 CONECT C17 4 C18 C16 H23 H24 CONECT C16 3 C17 O2 C14 CONECT O2 1 C16 CONECT C14 4 C16 C15 C13 H25 CONECT C15 4 C14 H26 H27 H28 CONECT C13 3 C14 C12 H29 CONECT C12 3 C13 C25 C11 CONECT C25 4 C12 H30 H31 H32 CONECT C11 4 C1 O1 C12 H33 CONECT C 4 C1 H34 H35 H36 CONECT C10 3 O1 O C9 CONECT O 1 C10 CONECT C9 3 C8 C10 H37 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C2 CONECT H6 1 C3 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C1 CONECT H13 1 N CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C20 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C18 CONECT H22 1 O5 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C14 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C13 CONECT H30 1 C25 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C11 CONECT H34 1 C CONECT H35 1 C CONECT H36 1 C CONECT H37 1 C9 END HET 3H3 68 HETNAM 3H3 4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3 HETNAM 2 3H3 -methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooc HETNAM 3 3H3 t-6-en-1-yl}piperidine-2,6-dione FORMUL 3H3 C26 H35 N1 O6 RESIDUE 3H4 86 CONECT CAF 4 CAA CAE H1 H2 CONECT CAA 3 CAF CAB H3 CONECT CAB 3 CAA OAG CAC CONECT OAG 2 CAB CAH CONECT CAH 4 OAG H4 H5 H6 CONECT CAC 3 CAB OAI OAD CONECT OAI 1 CAC CONECT OAD 2 CAC CAE CONECT CAE 4 CAF OAD CAJ H7 CONECT CAJ 4 CAE CAK CAL H8 CONECT CAK 4 CAJ H9 H10 H11 CONECT CAL 3 CAJ CAM H12 CONECT CAM 3 CAL CAO CAN CONECT CAO 4 CAM H13 H14 H15 CONECT CAN 3 CAM CAP H16 CONECT CAP 3 CAN CAQ H17 CONECT CAQ 3 CAP CAR H18 CONECT CAR 3 CAQ CAS H19 CONECT CAS 3 CAR OAU N CONECT OAU 1 CAS CONECT N 3 CAS CA H20 CONECT CA 4 N CB C H21 CONECT CB 4 CA CG1 CBA CG2 CONECT CG1 4 CB H22 H23 H24 CONECT CBA 4 CB H25 H26 H27 CONECT CG2 4 CB H28 H29 H30 CONECT C 3 CA O NBB CONECT O 1 C CONECT NBB 3 C CBC H46 CONECT CBC 3 NBB CBE H31 CONECT CBE 3 CBC CBF H32 CONECT CBF 4 CBE CBG H34 H35 CONECT CBG 4 CBF OBH CBI H36 CONECT OBH 2 CBG CBM CONECT CBM 3 OBH OBO NBN CONECT OBO 1 CBM CONECT NBN 3 CBM H37 H38 CONECT CBI 4 CBG CBJ H39 H40 CONECT CBJ 3 CBI CBK H41 CONECT CBK 3 CBJ CBL H42 CONECT CBL 4 CBK H43 H44 H45 CONECT H1 1 CAF CONECT H2 1 CAF CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAH CONECT H7 1 CAE CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAL CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAO CONECT H16 1 CAN CONECT H17 1 CAP CONECT H18 1 CAQ CONECT H19 1 CAR CONECT H20 1 N CONECT H21 1 CA CONECT H22 1 CG1 CONECT H23 1 CG1 CONECT H24 1 CG1 CONECT H25 1 CBA CONECT H26 1 CBA CONECT H27 1 CBA CONECT H28 1 CG2 CONECT H29 1 CG2 CONECT H30 1 CG2 CONECT H31 1 CBC CONECT H32 1 CBE CONECT H34 1 CBF CONECT H35 1 CBF CONECT H36 1 CBG CONECT H37 1 NBN CONECT H38 1 NBN CONECT H39 1 CBI CONECT H40 1 CBI CONECT H41 1 CBJ CONECT H42 1 CBK CONECT H43 1 CBL CONECT H44 1 CBL CONECT H45 1 CBL CONECT H46 1 NBB END HET 3H4 86 HETSYN 3H4 PM060184 HETNAM 3H4 (1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo HETNAM 2 3H4 -3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl HETNAM 3 3H4 }-3-methyl-L-valyl)amino]octa-1,6-dien-4-yl carbamate FORMUL 3H4 C31 H45 N3 O7 RESIDUE 3H5 32 CONECT C11 3 N10 N12 N19 CONECT C13 3 C14 N12 C18 CONECT C14 3 C13 C15 H1 CONECT C15 3 C14 C16 H2 CONECT C16 3 C15 C17 H3 CONECT C01 4 C02 H4 H5 H6 CONECT C02 3 C01 N03 C07 CONECT N03 2 C02 N04 CONECT N04 3 N03 C05 C06 CONECT C05 4 N04 H7 H8 H9 CONECT C06 3 N04 C07 H10 CONECT C07 3 C02 C06 C08 CONECT C08 3 C07 O09 N10 CONECT O09 1 C08 CONECT N10 3 C11 C08 H11 CONECT N12 3 C11 C13 H12 CONECT C17 3 C16 C18 H13 CONECT C18 3 C13 C17 N19 CONECT N19 2 C11 C18 CONECT H1 1 C14 CONECT H2 1 C15 CONECT H3 1 C16 CONECT H4 1 C01 CONECT H5 1 C01 CONECT H6 1 C01 CONECT H7 1 C05 CONECT H8 1 C05 CONECT H9 1 C05 CONECT H10 1 C06 CONECT H11 1 N10 CONECT H12 1 N12 CONECT H13 1 C17 END HET 3H5 32 HETNAM 3H5 N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-car HETNAM 2 3H5 boxamide FORMUL 3H5 C13 H13 N5 O1 RESIDUE 3H6 36 CONECT C11 3 C10 N12 C06 CONECT C13 3 C14 C17 C02 CONECT C14 3 C13 N15 H1 CONECT C17 3 C13 C18 N16 CONECT C18 3 C17 C19 C24 CONECT C10 3 C11 C09 H2 CONECT N12 3 C11 C04 H3 CONECT O01 1 C02 CONECT C02 3 C13 O01 N03 CONECT N03 3 C02 C04 H4 CONECT C04 3 N12 N03 N05 CONECT N05 2 C04 C06 CONECT C06 3 C11 N05 C07 CONECT C07 3 C06 C08 H6 CONECT C08 3 C07 C09 H7 CONECT C09 3 C10 C08 H8 CONECT N15 3 C14 N16 H9 CONECT N16 2 C17 N15 CONECT C19 3 C18 C20 H10 CONECT C20 3 C19 C21 H11 CONECT C21 3 C20 F22 C23 CONECT F22 1 C21 CONECT C23 3 C21 C24 H12 CONECT C24 3 C18 C23 H13 CONECT H1 1 C14 CONECT H2 1 C10 CONECT H3 1 N12 CONECT H4 1 N03 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 N15 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C23 CONECT H13 1 C24 END HET 3H6 36 HETNAM 3H6 N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole HETNAM 2 3H6 -4-carboxamide FORMUL 3H6 C17 H12 F1 N5 O1 RESIDUE 3H7 16 CONECT N01 3 C02 H1 H2 CONECT C02 3 N01 N03 S12 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 C11 CONECT C05 3 C04 F06 C07 CONECT F06 1 C05 CONECT C07 3 C05 C08 H3 CONECT C08 3 C07 F09 C10 CONECT F09 1 C08 CONECT C10 3 C08 C11 H4 CONECT C11 3 C04 C10 S12 CONECT S12 2 C02 C11 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H3 1 C07 CONECT H4 1 C10 END HET 3H7 16 HETNAM 3H7 4,6-difluoro-1,3-benzothiazol-2-amine FORMUL 3H7 C7 H4 F2 N2 S1 RESIDUE 3H8 51 CONECT C10 3 C11 C09 H1 CONECT C18 3 N17 O19 N20 CONECT C11 3 C10 C12 H2 CONECT C12 3 C11 C13 N14 CONECT C13 3 C12 C08 H3 CONECT C16 3 C15 C28 N17 CONECT C15 3 C16 N14 H4 CONECT C23 3 C24 C22 H5 CONECT C24 3 C23 C25 H6 CONECT C22 3 C23 C21 H7 CONECT C21 3 C22 C26 N20 CONECT C26 3 C21 C25 CL CONECT C31 3 C30 N32 H8 CONECT C30 3 C31 C04 H9 CONECT N32 2 C31 C02 CONECT C28 3 C16 N29 H10 CONECT C01 4 C02 H11 H12 H13 CONECT C02 3 N32 C01 C03 CONECT C03 3 C02 C04 H14 CONECT C04 3 C30 C03 N05 CONECT N05 3 C04 C06 H15 CONECT C06 3 N05 O07 C08 CONECT O07 1 C06 CONECT C08 3 C13 C06 C09 CONECT C09 3 C10 C08 H16 CONECT N14 3 C12 C15 N29 CONECT N17 3 C18 C16 H17 CONECT O19 1 C18 CONECT N20 3 C18 C21 H18 CONECT C25 3 C24 C26 H19 CONECT CL 1 C26 CONECT N29 2 C28 N14 CONECT H1 1 C10 CONECT H2 1 C11 CONECT H3 1 C13 CONECT H4 1 C15 CONECT H5 1 C23 CONECT H6 1 C24 CONECT H7 1 C22 CONECT H8 1 C31 CONECT H9 1 C30 CONECT H10 1 C28 CONECT H11 1 C01 CONECT H12 1 C01 CONECT H13 1 C01 CONECT H14 1 C03 CONECT H15 1 N05 CONECT H16 1 C09 CONECT H17 1 N17 CONECT H18 1 N20 CONECT H19 1 C25 END HET 3H8 51 HETNAM 3H8 3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl HETNAM 2 3H8 )-N-(2-methylpyridin-4-yl)benzamide FORMUL 3H8 C23 H19 Cl1 N6 O2 RESIDUE 3H9 98 CONECT C1 3 O1 C2 S1P CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 H6 H6A H6B CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5B CONECT C1B 4 C2B O4B N9A H1B CONECT S1P 2 C1 C2P CONECT C2A 3 N1A N3A H2AA CONECT O2A 1 P1A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 1 P2A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 P1A C5B CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 1 P3B CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 1 P3B CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1B C4A C8A CONECT O9A 1 P3B CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H1B 1 C1B CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4B 1 C4B CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT HN8P 1 N8P CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET 3H9 98 HETNAM 3H9 (S)-3-Hydroxyhexanoyl-CoA FORMUL 3H9 C27 H42 N7 O18 P3 S1 4- RESIDUE 3HA 18 CONECT O8 2 C7 HO8 CONECT C7 3 O8 O9 C2 CONECT O9 1 C7 CONECT C2 3 C7 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O11 C3 CONECT O11 2 C4 H11 CONECT C3 3 C2 C4 N10 CONECT N10 3 C3 H101 H102 CONECT HO8 1 O8 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H11 1 O11 CONECT H101 1 N10 CONECT H102 1 N10 END HET 3HA 18 HETSYN 3HA 2-AMINO-3-HYDROXYBENZOIC ACID HETNAM 3HA 3-HYDROXYANTHRANILIC ACID FORMUL 3HA C7 H7 N1 O3 RESIDUE 3HB 16 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3 2 C3 HO3 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 END HET 3HB 16 HETNAM 3HB 3-HYDROXYBENZOIC ACID FORMUL 3HB C7 H6 O3 RESIDUE 3HC 96 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 O3 C4 HC31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 HC41 HC42 HC43 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HO31 1 O3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 END HET 3HC 96 HETSYN 3HC 3-HYDROXYBUTYRYL-COENZYME A HETNAM 3HC 3-HYDROXYBUTANOYL-COENZYME A FORMUL 3HC C25 H42 N7 O18 P3 S1 RESIDUE 3HD 26 CONECT C1 4 C2 O5 H1 HC1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CH3 CONECT CH3 4 O3 H31 H32 H33 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HC1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H31 1 CH3 CONECT H32 1 CH3 CONECT H33 1 CH3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET 3HD 26 HETNAM 3HD 3-O-METHYL-O-ALPHA-D-MANNOPYRANOSYL FORMUL 3HD C7 H14 O5 RESIDUE 3HE 43 CONECT C1 4 C2 C6 C H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 C14 H4 CONECT C4 3 C3 C5 O CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C1 C5 H6 H7 CONECT O2 1 C12 CONECT C12 3 O2 N C13 CONECT N 3 C12 C11 H8 CONECT C11 3 N O1 C10 CONECT O1 1 C11 CONECT C10 4 C11 C9 H9 H10 CONECT C13 4 C12 C9 H11 H12 CONECT C9 4 C10 C13 C8 H13 CONECT C8 4 C9 C7 H14 H15 CONECT C7 4 C5 C8 O3 H16 CONECT O3 2 C7 H17 CONECT O 1 C4 CONECT C14 4 C3 H18 H19 H20 CONECT C 4 C1 H21 H22 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 N CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C9 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C7 CONECT H17 1 O3 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C CONECT H22 1 C CONECT H23 1 C END HET 3HE 43 HETNAM 3HE 4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-h HETNAM 2 3HE ydroxyethyl}piperidine-2,6-dione FORMUL 3HE C15 H23 N1 O4 RESIDUE 3HF 90 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C7 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 C11 H5 CONECT C6 3 C10 C12 H6 CONECT C7 3 C2 C15 H7 CONECT C8 3 C3 C17 H8 CONECT C9 3 C4 C17 H9 CONECT C10 3 C6 C18 H10 CONECT C11 3 C5 C19 H11 CONECT C12 3 C6 C20 H12 CONECT C13 3 C18 C20 H13 CONECT C14 3 C16 N37 H14 CONECT C15 3 C7 C16 C19 CONECT C16 3 C14 C15 C21 CONECT C17 3 C8 C9 C26 CONECT C18 3 C10 C13 C27 CONECT C19 3 C11 C15 N37 CONECT C20 3 C12 C13 O44 CONECT C21 3 C16 N38 O41 CONECT C22 3 N37 N40 O42 CONECT C23 4 C28 H23 H23A H23B CONECT C24 4 C29 H24 H24A H24B CONECT C25 4 O44 H25 H25A H25B CONECT C26 4 C17 C35 H26 H26A CONECT C27 4 C18 N39 H27 H27A CONECT C28 4 C23 C30 H28 H28A CONECT C29 4 C24 C31 H29 H29A CONECT C30 4 C28 C32 H30 H30A CONECT C31 4 C29 C33 H31 H31A CONECT C32 4 C30 N40 H32 H32A CONECT C33 4 C31 N40 H33 H33A CONECT C34 4 C36 N39 H34 H34A CONECT C35 4 C26 C36 N38 H35 CONECT C36 4 C34 C35 O43 H36 CONECT N37 3 C14 C19 C22 CONECT N38 3 C21 C35 HN38 CONECT N39 3 C27 C34 HN39 CONECT N40 3 C22 C32 C33 CONECT O41 1 C21 CONECT O42 1 C22 CONECT O43 2 C36 HO43 CONECT O44 2 C20 C25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HN38 1 N38 CONECT HN39 1 N39 CONECT HO43 1 O43 END HET 3HF 90 HETNAM 3HF N~3~-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)am HETNAM 2 3HF ino]propyl}-N~1~,N~1~-dibutyl-1H-indole-1,3-dicarboxami HETNAM 3 3HF de FORMUL 3HF C36 H46 N4 O4 RESIDUE 3HG 18 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O3 C2 CONECT O3 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O4 O5 CONECT O4 1 C5 CONECT O5 2 C5 HO5 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 END HET 3HG 18 HETSYN 3HG 3-HYDROXYGLUTARIC ACID HETNAM 3HG 3-HYDROXYPENTANEDIOIC ACID FORMUL 3HG C5 H8 O5 RESIDUE 3HH 82 CONECT C1 3 C4 C10 H1 CONECT F1 1 C56 CONECT N1 3 C2 C6 C11 CONECT C2 3 N1 C3 H2 CONECT F2 1 C54 CONECT N2 1 C7 CONECT C3 3 C2 C4 C34 CONECT C4 3 C1 C3 C6 CONECT C5 3 C6 C9 H5 CONECT C6 3 N1 C4 C5 CONECT C7 2 N2 C10 CONECT C8 4 C18 H8 H8A H8B CONECT C9 3 C5 C10 H9 CONECT C10 3 C1 C7 C9 CONECT C11 3 N1 N12 O33 CONECT N12 3 C11 C13 C14 CONECT C13 4 N12 H13 H13A H13B CONECT C14 4 N12 C15 H14 H14A CONECT C15 4 C14 C18 H15 H15A CONECT C18 4 C8 C15 H18 H18A CONECT O33 1 C11 CONECT C34 3 C3 N35 O46 CONECT N35 3 C34 C36 HN35 CONECT C36 4 N35 C37 C48 H36 CONECT C37 4 C36 C38 O63 H37 CONECT C38 4 C37 N39 H38 H38A CONECT N39 3 C38 C42 HN39 CONECT C42 4 N39 C43 H42 H42A CONECT C43 3 C42 C67 C71 CONECT O46 1 C34 CONECT C48 4 C36 C50 H48 H48A CONECT C50 3 C48 C53 C57 CONECT C53 3 C50 C54 H53 CONECT C54 3 F2 C53 C55 CONECT C55 3 C54 C56 H55 CONECT C56 3 F1 C55 C57 CONECT C57 3 C50 C56 H57 CONECT O63 2 C37 HO63 CONECT C67 3 C43 C68 H67 CONECT C68 3 C67 C69 O76 CONECT C69 3 C68 C70 H69 CONECT C70 3 C69 C71 H70 CONECT C71 3 C43 C70 H71 CONECT O76 2 C68 C77 CONECT C77 4 O76 H77 H77A H77B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN39 1 N39 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H57 1 C57 CONECT HO63 1 O63 CONECT H67 1 C67 CONECT H69 1 C69 CONECT H70 1 C70 CONECT H71 1 C71 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H77B 1 C77 END HET 3HH 82 HETNAM 3HH N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl) HETNAM 2 3HH -2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methy HETNAM 3 3HH l-1H-indole-1,3-dicarboxamide FORMUL 3HH C34 H37 F2 N5 O4 RESIDUE 3HI 77 CONECT N1 3 C5 C7 C12 CONECT C5 3 N1 C27 C1 CONECT C6 4 C13 C12 C14 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 C11 C9 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C30 C18 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C27 H21 CONECT C22 3 C28 C25 H22 CONECT C24 3 C21 C30 H24 CONECT C26 3 C32 O2 C23 CONECT C28 3 C22 C19 H28 CONECT O7 1 C36 CONECT C36 3 O7 O6 C35 CONECT O6 2 C36 HO6 CONECT C35 4 C36 C11 H35 H35A CONECT C11 4 C10 C35 O3 H11 CONECT O3 2 C11 HO3 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT F1 1 C30 CONECT C18 3 C15 C27 H18 CONECT C12 3 N1 C6 C2 CONECT C14 4 C6 H14 H14A H14B CONECT C2 3 C12 C1 C3 CONECT C1 3 C5 C2 C31 CONECT C31 3 C1 C25 C16 CONECT C25 3 C22 C31 H25 CONECT C19 3 C28 C16 H19 CONECT C16 3 C31 C19 H16 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C32 HN2 CONECT C32 3 C17 C26 N2 CONECT O2 2 C26 HO2 CONECT C23 3 C26 C29 H23 CONECT C29 3 C20 C23 H29 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT HO6 1 O6 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H25 1 C25 CONECT H19 1 C19 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H23 1 C23 CONECT H29 1 C29 END HET 3HI 77 HETNAM 3HI (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carba HETNAM 2 3HI moyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-di HETNAM 3 3HI hydroxyheptanoic acid FORMUL 3HI C33 H35 F1 N2 O6 RESIDUE 3HJ 51 CONECT C13 3 C08 C12 H1 CONECT C15 3 N14 C16 H2 CONECT N20 3 C21 C18 H3 CONECT C21 3 N20 C22 C26 CONECT C23 3 C24 C22 H4 CONECT C24 3 C23 C25 H5 CONECT C25 3 C24 C26 H6 CONECT C27 3 C16 N28 H7 CONECT C29 3 C30 C04 H8 CONECT C30 3 C29 N31 H9 CONECT C01 4 C02 H10 H11 H12 CONECT C02 3 C01 C03 N31 CONECT C03 3 C02 C04 H13 CONECT C04 3 C29 C03 N05 CONECT N05 3 C04 C06 H14 CONECT C06 3 N05 O07 C08 CONECT O07 1 C06 CONECT C08 3 C13 C06 C09 CONECT C09 3 C08 C10 H15 CONECT C10 3 C09 C11 H16 CONECT C11 3 C10 C12 H17 CONECT C12 3 C13 C11 N14 CONECT N14 3 C15 C12 N28 CONECT C16 3 C15 C27 N17 CONECT N17 3 C16 C18 H18 CONECT C18 3 N20 N17 O19 CONECT O19 1 C18 CONECT C22 3 C21 C23 H19 CONECT C26 3 C21 C25 H20 CONECT N28 2 C27 N14 CONECT N31 2 C30 C02 CONECT H1 1 C13 CONECT H2 1 C15 CONECT H3 1 N20 CONECT H4 1 C23 CONECT H5 1 C24 CONECT H6 1 C25 CONECT H7 1 C27 CONECT H8 1 C29 CONECT H9 1 C30 CONECT H10 1 C01 CONECT H11 1 C01 CONECT H12 1 C01 CONECT H13 1 C03 CONECT H14 1 N05 CONECT H15 1 C09 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 N17 CONECT H19 1 C22 CONECT H20 1 C26 END HET 3HJ 51 HETNAM 3HJ N-(2-methylpyridin-4-yl)-3-{4-[(phenylcarbamoyl)amino]- HETNAM 2 3HJ 1H-pyrazol-1-yl}benzamide FORMUL 3HJ C23 H20 N6 O2 RESIDUE 3HK 58 CONECT N4 1 C21 CONECT C21 2 N4 C18 CONECT C18 3 C21 C17 C19 CONECT C17 3 C18 C16 H21 CONECT C16 3 C17 C15 H20 CONECT C19 3 C18 C20 H22 CONECT C20 3 C19 C15 H23 CONECT C15 3 C16 C20 C14 CONECT C14 3 C15 C12 N3 CONECT C12 3 C14 C11 C13 CONECT C11 4 C12 C10 H18 H19 CONECT N3 2 C14 N2 CONECT N2 3 N3 C13 H2 CONECT C13 3 C12 N2 C22 CONECT C22 3 C13 C10 C23 CONECT C10 3 C11 C22 C9 CONECT C9 3 C10 C8 H17 CONECT C23 3 C22 C24 H24 CONECT C24 3 C23 O3 C8 CONECT O3 2 C24 C25 CONECT C25 4 O3 H25 H27 H26 CONECT C8 3 C9 C24 O2 CONECT O2 2 C8 C7 CONECT C7 4 O2 C6 H15 H16 CONECT C6 4 C7 C5 H13 H14 CONECT C5 4 C6 N1 H12 H11 CONECT N1 3 C5 C2 C3 CONECT C2 4 N1 C1 H6 H5 CONECT C1 4 C2 O1 H4 H3 CONECT C3 4 N1 C4 H7 H8 CONECT C4 4 C3 O1 H10 H9 CONECT O1 2 C1 C4 CONECT H21 1 C17 CONECT H20 1 C16 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H2 1 N2 CONECT H17 1 C9 CONECT H24 1 C23 CONECT H25 1 C25 CONECT H27 1 C25 CONECT H26 1 C25 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H12 1 C5 CONECT H11 1 C5 CONECT H6 1 C2 CONECT H5 1 C2 CONECT H4 1 C1 CONECT H3 1 C1 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H10 1 C4 CONECT H9 1 C4 END HET 3HK 58 HETNAM 3HK 4-{7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1,4-dihydroi HETNAM 2 3HK ndeno[1,2-c]pyrazol-3-yl}benzonitrile FORMUL 3HK C25 H26 N4 O3 RESIDUE 3HL 15 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HOG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA OA OB CONECT OA 1 C CONECT OB 2 C HOB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HOG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HOB 1 OB END HET 3HL 15 HETNAM 3HL (3S)-3-HYDROXYBUTANOIC ACID FORMUL 3HL C4 H8 O3 RESIDUE 3HM 18 CONECT CAH 4 CAI HAH HAHA HAHB CONECT CAI 3 CAH NAJ CAC CONECT NAJ 2 CAI CAK CONECT CAK 3 NAJ CAE HAK CONECT CAE 3 CAK CAF CAD CONECT CAF 3 CAE OAA OAG CONECT OAA 2 CAF HOAA CONECT OAG 1 CAF CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAI CAD OAB CONECT OAB 2 CAC HOAB CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAK 1 CAK CONECT HOAA 1 OAA CONECT HAD 1 CAD CONECT HOAB 1 OAB END HET 3HM 18 HETSYN 3HM 2-methyl-3-hydroxypyridine-5-carboxylic acid HETNAM 3HM 5-hydroxy-6-methylpyridine-3-carboxylic acid FORMUL 3HM C7 H7 N1 O3 RESIDUE 3HN 51 CONECT C10 3 C09 C11 H1 CONECT C01 4 C02 H2 H3 H4 CONECT C02 3 C01 C03 N32 CONECT C03 3 C02 C04 H5 CONECT C04 3 C03 N05 C30 CONECT N05 3 C04 C06 H6 CONECT C06 3 N05 O07 C08 CONECT O07 1 C06 CONECT C08 3 C06 C09 C13 CONECT C09 3 C10 C08 H7 CONECT C11 3 C10 C12 H8 CONECT C12 3 C11 C13 N14 CONECT C13 3 C08 C12 H9 CONECT N14 3 C12 C15 N29 CONECT C15 3 N14 C16 H10 CONECT C16 3 C15 N17 C28 CONECT N17 3 C16 C18 H11 CONECT C18 3 N17 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H12 CONECT C21 3 N20 C22 C27 CONECT C22 3 C21 C23 H13 CONECT C23 3 C22 C24 H14 CONECT C24 3 C23 F25 C26 CONECT F25 1 C24 CONECT C26 3 C24 C27 H15 CONECT C27 3 C21 C26 H16 CONECT C28 3 C16 N29 H17 CONECT N29 2 N14 C28 CONECT C30 3 C04 C31 H18 CONECT C31 3 C30 N32 H19 CONECT N32 2 C02 C31 CONECT H1 1 C10 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C01 CONECT H5 1 C03 CONECT H6 1 N05 CONECT H7 1 C09 CONECT H8 1 C11 CONECT H9 1 C13 CONECT H10 1 C15 CONECT H11 1 N17 CONECT H12 1 N20 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C30 CONECT H19 1 C31 END HET 3HN 51 HETNAM 3HN 3-(4-{[(4-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl HETNAM 2 3HN )-N-(2-methylpyridin-4-yl)benzamide FORMUL 3HN C23 H19 F1 N6 O2 RESIDUE 3HO 27 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET 3HO 27 HETNAM 3HO (3S)-3-hydroxyoctanoic acid FORMUL 3HO C8 H16 O3 RESIDUE 3HP 19 CONECT C8 3 O1 O2 C7 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT C7 4 C8 C1 H71 H72 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3 2 C3 HO3 CONECT HO2 1 O2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 END HET 3HP 19 HETNAM 3HP 3-HYDROXYPHENYLACETATE FORMUL 3HP C8 H8 O3 RESIDUE 3HQ 54 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 C03 C32 CONECT C03 3 C02 C04 H4 CONECT C04 3 C03 C05 H5 CONECT C05 3 C04 N06 C31 CONECT N06 3 C05 C07 H6 CONECT C07 3 N06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H7 CONECT C10 3 N09 C11 C14 CONECT C11 3 C10 N12 H8 CONECT N12 2 C11 N13 CONECT N13 3 N12 C14 C15 CONECT C14 3 C10 N13 H9 CONECT C15 3 N13 C16 C20 CONECT C16 3 C15 C17 H10 CONECT C17 3 C16 C18 H11 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C20 C21 CONECT C20 3 C15 C19 H13 CONECT C21 3 C19 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 H14 CONECT C24 3 N23 C25 C30 CONECT C25 3 C24 C26 H15 CONECT C26 3 C25 N27 H16 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 C30 CONECT C29 4 C28 H17 H18 H19 CONECT C30 3 C24 C28 H20 CONECT C31 3 C05 C32 H21 CONECT C32 3 C02 C31 H22 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 N06 CONECT H7 1 N09 CONECT H8 1 C11 CONECT H9 1 C14 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C20 CONECT H14 1 N23 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C30 CONECT H21 1 C31 CONECT H22 1 C32 END HET 3HQ 54 HETNAM 3HQ 3-(4-{[(4-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl HETNAM 2 3HQ )-N-(2-methylpyridin-4-yl)benzamide FORMUL 3HQ C24 H22 N6 O2 RESIDUE 3HR 15 CONECT C1 3 O1 C2 O3 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT O3 2 C1 HO3 CONECT C4 4 C3 H4 H4A H4B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 END HET 3HR 15 HETNAM 3HR (3R)-3-hydroxybutanoic acid FORMUL 3HR C4 H8 O3 RESIDUE 3HS 59 CONECT C10 3 C08 CL2 C12 CONECT C13 3 C06 C12 H131 CONECT C15 3 C14 C16 C39 CONECT C17 3 C16 C18 H171 CONECT C21 3 C22 N20 O37 CONECT C22 3 C21 C23 C35 CONECT C24 3 C23 C25 H241 CONECT C26 3 C25 C27 O33 CONECT C28 3 C27 C29 H281 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 O41 CONECT C03 3 C02 N04 C40 CONECT N04 2 C03 N05 CONECT N05 3 N04 C06 C14 CONECT C06 3 C13 N05 C07 CONECT C07 3 C06 C08 H071 CONECT C08 3 C10 C07 CL1 CONECT CL1 1 C08 CONECT CL2 1 C10 CONECT C12 3 C10 C13 H121 CONECT C14 3 C15 N05 C40 CONECT C16 3 C15 C17 H161 CONECT C18 3 C17 C19 C38 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C21 C19 H201 CONECT C23 3 C22 C24 H231 CONECT C25 3 C24 C26 C34 CONECT C27 3 C26 C28 H271 CONECT C29 3 C28 C30 O33 CONECT C30 3 C29 O31 O32 CONECT O31 1 C30 CONECT O32 2 C30 H2 CONECT O33 2 C26 C29 CONECT C34 3 C25 C35 H341 CONECT C35 3 C22 C34 CL3 CONECT CL3 1 C35 CONECT O37 1 C21 CONECT C38 3 C18 C39 H381 CONECT C39 3 C15 C38 H391 CONECT C40 3 C03 C14 H401 CONECT O41 1 C02 CONECT H131 1 C13 CONECT H171 1 C17 CONECT H241 1 C24 CONECT H281 1 C28 CONECT H1 1 O01 CONECT H071 1 C07 CONECT H121 1 C12 CONECT H161 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 N20 CONECT H231 1 C23 CONECT H271 1 C27 CONECT H2 1 O32 CONECT H341 1 C34 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 END HET 3HS 59 HETNAM 3HS 5-[4-({[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino}m HETNAM 2 3HS ethyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carb HETNAM 3 3HS oxylic acid FORMUL 3HS C29 H18 Cl3 N3 O6 RESIDUE 3HT 35 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 H8 CONECT C10 3 N11 N9 H10 CONECT C13 3 C14 C12 H13 CONECT C15 3 C18 C14 C16 CONECT C17 3 C16 C12 N9 CONECT C21 3 S22 N20 O32 CONECT S22 1 C21 CONECT N20 3 C21 N19 HN20 CONECT N19 2 N20 C18 CONECT O32 2 C21 C18 CONECT C18 3 C15 N19 O32 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 H16 CONECT C12 3 C13 C17 N11 CONECT N11 2 C10 C12 CONECT N9 3 C6 C10 C17 CONECT C3 3 C4 C8 O2 CONECT O2 2 C3 C1 CONECT C1 4 O2 H1 H1A H1B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT HN20 1 N20 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 3HT 35 HETNAM 3HT 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxad HETNAM 2 3HT iazole-2(3H)-thione FORMUL 3HT C16 H12 N4 O2 S1 RESIDUE 3HU 39 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA NAZ HB HBA CONECT OAB 1 CAP CONECT OAD 1 CAT CONECT OAE 1 CAU CONECT OAF 2 CAP HOAF CONECT CAH 3 CAI SAO HAH CONECT CAI 3 CAH CAR HAI CONECT CAJ 3 SAN CAV HAJ CONECT CAK 3 SAN CAW HAK CONECT CAL 4 CAR NAY HAL HALA CONECT SAN 2 CAJ CAK CONECT SAO 2 CAH CAS CONECT CAP 3 OAB OAF CAS CONECT CAR 3 CAI CAL CAS CONECT CAS 3 SAO CAP CAR CONECT CAT 3 OAD CAV NAY CONECT CAU 3 OAE NAY NAZ CONECT CAV 3 CAJ CAT CAW CONECT CAW 3 CAK CAV NAZ CONECT NAY 3 CAL CAT CAU CONECT NAZ 3 CB CAU CAW CONECT OXT 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOAF 1 OAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET 3HU 39 HETNAM 3HU (S)-1-(2'-AMINO-2'-CARBOXYETHYL)-3-[(2-CARBOXYTHIEN-3-Y HETNAM 2 3HU L)METHYL]THIENO[3,4-D]PYRIMIDIN-2,4-DIONE FORMUL 3HU C15 H13 N3 O6 S2 RESIDUE 3HV 63 CONECT C10 3 C09 C11 O14 CONECT C15 3 C06 C16 H151 CONECT C17 4 C04 C18 H171 H3 CONECT C20 4 C21 N19 H202 H201 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H221 CONECT C24 3 C21 C25 H241 CONECT C26 3 C23 C25 C27 CONECT C28 3 C27 C29 H281 CONECT S01 1 C02 CONECT C02 3 S01 C03 N19 CONECT C03 3 C02 C04 C16 CONECT C04 3 C17 C03 C05 CONECT C05 3 C04 C06 H051 CONECT C06 3 C15 C05 C07 CONECT C07 3 C06 C08 O14 CONECT C08 3 C07 C09 H081 CONECT C09 3 C10 C08 H091 CONECT C11 3 C10 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H1 CONECT O14 2 C10 C07 CONECT C16 3 C15 C03 H161 CONECT C18 4 C17 N19 H181 H4 CONECT N19 3 C20 C02 C18 CONECT C23 3 C22 C26 H231 CONECT C25 3 C24 C26 H251 CONECT C27 3 C26 C28 N34 CONECT C29 3 C28 C30 N33 CONECT C30 3 C29 O31 O32 CONECT O31 1 C30 CONECT O32 2 C30 H2 CONECT N33 2 C29 N34 CONECT N34 3 C27 N33 C35 CONECT C35 3 N34 C36 C42 CONECT C36 3 C35 C37 H361 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 CL3 C40 CONECT CL3 1 C38 CONECT C40 3 C38 CL4 C42 CONECT CL4 1 C40 CONECT C42 3 C35 C40 H421 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H281 1 C28 CONECT H051 1 C05 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H1 1 O13 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H2 1 O32 CONECT H361 1 C36 CONECT H371 1 C37 CONECT H421 1 C42 CONECT H3 1 C17 CONECT H4 1 C18 END HET 3HV 63 HETNAM 3HV 5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoq HETNAM 2 3HV uinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)- HETNAM 3 3HV 1H-pyrazole-3-carboxylic acid FORMUL 3HV C31 H21 Cl2 N3 O5 S1 RESIDUE 3HW 59 CONECT C10 3 C08 CL1 C12 CONECT C13 3 C06 C12 H131 CONECT C15 3 C14 C16 C38 CONECT C17 3 C16 C18 H171 CONECT C21 4 C22 N20 H211 H212 CONECT C22 3 C21 C23 C35 CONECT C24 3 C23 C25 H241 CONECT C26 3 C25 C27 O33 CONECT C28 3 C27 C29 H281 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 O40 CONECT C03 3 C02 N04 C39 CONECT N04 2 C03 N05 CONECT N05 3 N04 C06 C14 CONECT C06 3 C13 N05 C07 CONECT C07 3 C06 C08 H071 CONECT C08 3 C10 C07 CL0 CONECT CL0 1 C08 CONECT CL1 1 C10 CONECT C12 3 C10 C13 H121 CONECT C14 3 C15 N05 C39 CONECT C16 3 C15 C17 H161 CONECT C18 3 C17 C19 C37 CONECT C19 3 C18 N20 S36 CONECT N20 3 C21 C19 H201 CONECT C23 3 C22 C24 H231 CONECT C25 3 C24 C26 C34 CONECT C27 3 C26 C28 H271 CONECT C29 3 C28 C30 O33 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H2 CONECT O32 1 C30 CONECT O33 2 C26 C29 CONECT C34 3 C25 C35 H341 CONECT C35 3 C22 C34 H351 CONECT S36 1 C19 CONECT C37 3 C18 C38 H371 CONECT C38 3 C15 C37 H381 CONECT C39 3 C03 C14 H391 CONECT O40 1 C02 CONECT H131 1 C13 CONECT H171 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H281 1 C28 CONECT H1 1 O01 CONECT H071 1 C07 CONECT H121 1 C12 CONECT H161 1 C16 CONECT H201 1 N20 CONECT H231 1 C23 CONECT H271 1 C27 CONECT H2 1 O31 CONECT H341 1 C34 CONECT H351 1 C35 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 END HET 3HW 59 HETNAM 3HW 5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]carbamothioyl}phen HETNAM 2 3HW yl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic aci HETNAM 3 3HW d FORMUL 3HW C29 H19 Cl2 N3 O5 S1 RESIDUE 3HX 39 CONECT NO 3 O2 O3 NH1 CONECT O2 1 NO CONECT O3 1 NO CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 4 CA NA H1 H2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 NO CZ HNH1 CONECT NH2 2 CZ HNH2 CONECT NA 3 C O1' C1' CONECT O1' 2 NA HO1' CONECT NB 3 C2' HNB1 HNB2 CONECT C1' 4 NA C2' H1'1 H1'2 CONECT C2' 4 NB C1' H2'1 H2'2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H1 1 C CONECT H2 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HO1' 1 O1' CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET 3HX 39 HETNAM 3HX (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL} HETNAM 2 3HX -N'-NITROGUANIDINE FORMUL 3HX C8 H21 N7 O3 RESIDUE 3HY 17 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 H3 CONECT C7 3 C6 C8 O2 CONECT C8 3 C7 C3 H4 CONECT C2 4 O1 C3 H5 H6 CONECT O1 2 C2 H7 CONECT C3 3 C4 C8 C2 CONECT O2 2 C7 H8 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 O1 CONECT H8 1 O2 END HET 3HY 17 HETNAM 3HY 3-(hydroxymethyl)phenol FORMUL 3HY C7 H8 O2 RESIDUE 3HZ 65 CONECT C10 3 C08 CL1 C12 CONECT C13 3 C06 C12 H131 CONECT C15 3 C14 C16 C40 CONECT C17 3 C16 C18 H171 CONECT C21 3 C22 N20 O23 CONECT C22 4 C21 H222 H223 H221 CONECT C24 4 N20 C25 H241 H242 CONECT C26 3 C25 C27 H261 CONECT C28 3 C27 C29 C37 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 O42 CONECT C03 3 C02 N04 C41 CONECT N04 2 C03 N05 CONECT N05 3 N04 C06 C14 CONECT C06 3 C13 N05 C07 CONECT C07 3 C06 C08 H071 CONECT C08 3 C10 C07 CL0 CONECT CL0 1 C08 CONECT CL1 1 C10 CONECT C12 3 C10 C13 H121 CONECT C14 3 C15 N05 C41 CONECT C16 3 C15 C17 H161 CONECT C18 3 C17 C19 C39 CONECT C19 4 C18 N20 H192 H191 CONECT N20 3 C21 C24 C19 CONECT O23 1 C21 CONECT C25 3 C24 C26 C38 CONECT C27 3 C26 C28 H271 CONECT C29 3 C28 C30 O36 CONECT C30 3 C29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 O36 CONECT C33 3 C32 O34 O35 CONECT O34 1 C33 CONECT O35 2 C33 H2 CONECT O36 2 C29 C32 CONECT C37 3 C28 C38 H371 CONECT C38 3 C25 C37 H381 CONECT C39 3 C18 C40 H391 CONECT C40 3 C15 C39 H401 CONECT C41 3 C03 C14 H411 CONECT O42 1 C02 CONECT H131 1 C13 CONECT H171 1 C17 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H1 1 O01 CONECT H071 1 C07 CONECT H121 1 C12 CONECT H161 1 C16 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H271 1 C27 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H2 1 O35 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 END HET 3HZ 65 HETNAM 3HZ 5-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methy HETNAM 2 3HZ l)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxyl HETNAM 3 3HZ ic acid FORMUL 3HZ C31 H23 Cl2 N3 O6 RESIDUE 3I6 39 CONECT O15 2 C14 H15 CONECT C14 4 O15 C13 H141 H142 CONECT C13 4 C14 C15 N9 H13 CONECT C15 4 C13 H151 H152 H153 CONECT N9 3 C13 C9 H9 CONECT C9 3 N9 N10 C8 CONECT N10 2 C9 C11 CONECT C8 3 C9 BR1 C7 CONECT BR1 1 C8 CONECT C7 3 C8 N12 H7 CONECT N12 2 C7 C11 CONECT C11 3 N10 N12 N1 CONECT N1 3 C11 C2 H1 CONECT C2 3 N1 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C1 3 C2 C6 HA CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 S1 CONECT S1 4 C5 O2 O3 N4 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 H41N H42N CONECT H15 1 O15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H9 1 N9 CONECT H7 1 C7 CONECT H1 1 N1 CONECT H3 1 C3 CONECT HA 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H41N 1 N4 CONECT H42N 1 N4 END HET 3I6 39 HETNAM 3I6 4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO HETNAM 2 3I6 )BENZENESULFONAMIDE FORMUL 3I6 C13 H16 Br1 N5 O3 S1 RESIDUE 3I7 46 CONECT N1 4 C2 HN1 HN1A HN1B CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 O5 H4 H4A CONECT O5 2 C4 C6 CONECT C6 3 O5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C21 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN14 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C8 C22 C25 CONECT C22 3 C21 N23 H22 CONECT N23 2 C22 N24 CONECT N24 3 N23 C25 HN24 CONECT C25 3 C21 N24 H25 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN1B 1 N1 CONECT HN24 1 N24 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 END HET 3I7 46 HETNAM 3I7 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propa HETNAM 2 3I7 n-1-aminium FORMUL 3I7 C19 H21 N4 O2 1+ RESIDUE 3IB 28 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C9 C10 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 4 C3 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O1 O2 CONECT O1 2 C13 HO1 CONECT O2 1 C13 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO1 1 O1 END HET 3IB 28 HETNAM 3IB 3-INDOLEBUTYRIC ACID FORMUL 3IB C12 H13 N1 O2 RESIDUE 3ID 18 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 O1 CONECT C6 3 C5 C7 O2 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O1 2 C5 H1O CONECT O2 2 C6 H2O CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H1O 1 O1 CONECT H2O 1 O2 END HET 3ID 18 HETNAM 3ID 3H-INDOLE-5,6-DIOL FORMUL 3ID C8 H7 N1 O2 RESIDUE 3IG 55 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT O3 2 C9 C14 CONECT C14 4 O3 C15 C21 C20 CONECT C15 3 C14 N5 O4 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 N6 H171 H172 CONECT N6 3 C17 C13 HN6 CONECT C13 3 N6 C19 O1 CONECT C19 4 C13 H191 H192 H193 CONECT C21 4 C14 H211 H212 H213 CONECT C20 4 C14 H201 H202 H203 CONECT O4 1 C15 CONECT O1 1 C13 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN6 1 N6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET 3IG 55 HETNAM 3IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHY HETNAM 2 3IG L-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAM HETNAM 3 3IG IDE FORMUL 3IG C20 H26 N6 O3 RESIDUE 3IH 97 CONECT N1 2 C1 O1 CONECT C1 3 N1 C2 C4 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O1 C35 CONECT O1 2 N1 C3 CONECT C4 3 C1 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 O3 N3 CONECT O3 1 C7 CONECT N3 3 C7 C8 HN3 CONECT C8 4 N3 C9 C12 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT C12 3 C8 O4 N4 CONECT O4 1 C12 CONECT N4 3 C12 C13 HN4 CONECT C13 4 N4 C14 C18 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C19 4 C20 C25 N5 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O6 O7 CONECT O6 1 C22 CONECT O7 2 C22 C23 CONECT C23 4 O7 C24 H231 H232 CONECT C24 3 C23 C30 C34 CONECT C25 4 C19 C26 H251 H252 CONECT C26 4 C25 C27 C29 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 N6 H281 H282 CONECT N6 3 C28 C29 HN6 CONECT C29 3 C26 N6 O8 CONECT O8 1 C29 CONECT C30 3 C24 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C24 C33 H34 CONECT C35 4 C3 H351 H352 H353 CONECT C18 3 C13 O5 N5 CONECT O5 1 C18 CONECT N5 3 C19 C18 HN5 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN4 1 N4 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN6 1 N6 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HN5 1 N5 END HET 3IH 97 HETSYN 3IH (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHY HETSYN 2 3IH L-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLA HETSYN 3 3IH MINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-E HETSYN 4 3IH NOIC ACID BENZYL ESTER HETNAM 3IH N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~- HETNAM 2 3IH ((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3 HETNAM 3 3IH -YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE FORMUL 3IH C35 H48 N6 O8 RESIDUE 3II 77 CONECT C1 3 C2 C19 H1 CONECT C2 3 C1 C3 C4 CONECT C3 3 C2 O7 N8 CONECT C4 3 C2 C15 O17 CONECT O5 2 C6 C16 CONECT C6 4 O5 H6 H6A H6B CONECT O7 1 C3 CONECT N8 3 C3 C10 C11 CONECT C9 4 C10 C12 H9 H9A CONECT C10 4 N8 C9 H10 H10A CONECT C11 4 N8 C13 H11 H11A CONECT C12 4 C9 C13 C14 N20 CONECT C13 4 C11 C12 H13 H13A CONECT C14 3 C12 N21 O22 CONECT C15 3 C4 C16 H15 CONECT C16 3 O5 C15 C19 CONECT O17 2 C4 C18 CONECT C18 4 O17 H18 H18A H18B CONECT C19 3 C1 C16 H19 CONECT N20 3 C12 C23 C24 CONECT N21 3 C14 C23 C25 CONECT O22 1 C14 CONECT C23 4 N20 N21 H23 H23A CONECT C24 3 N20 C26 C27 CONECT C25 4 N21 C29 H25 H25A CONECT C26 3 C24 C31 H26 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 C30 H28 CONECT C29 3 C25 O32 N33 CONECT C30 3 C28 C31 H30 CONECT C31 3 C26 C30 H31 CONECT O32 1 C29 CONECT N33 3 C29 C34 HN33 CONECT C34 4 N33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 3 C35 C37 C42 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 CL40 C41 CONECT CL40 1 C39 CONECT C41 3 C39 C42 H41 CONECT C42 3 C36 C41 CL43 CONECT CL43 1 C42 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN33 1 N33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 END HET 3II 77 HETNAM 3II N-[2-(2,4-dichlorophenyl)ethyl]-2-{8-[(2,4-dimethoxyphe HETNAM 2 3II nyl)carbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec- HETNAM 3 3II 3-yl}acetamide FORMUL 3II C32 H34 Cl2 N4 O5 RESIDUE 3IL 26 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C9 C15 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 3 O11 O12 C13 CONECT O11 2 C10 H11 CONECT O12 1 C10 CONECT C13 4 C10 O14 C15 H13 CONECT O14 2 C13 H14 CONECT C15 4 C3 C13 H151 H152 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 O11 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 END HET 3IL 26 HETSYN 3IL (2S)-2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID HETNAM 3IL 3-(INDOL-3-YL) LACTATE FORMUL 3IL C11 H11 N1 O3 RESIDUE 3IN 106 CONECT C1 4 C2 N1 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O4 2 C23 HO4 CONECT O5 1 C31 CONECT N6 2 C32 C33 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C9 N3 H81 H82 CONECT C9 4 C8 N1 H91 H92 CONECT C10 4 C11 N3 H101 H102 CONECT C11 4 C10 C12 O2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT C22 4 C30 N4 C23 H22 CONECT C24 4 C23 C25 H241 H242 CONECT C27 4 C26 N8 H271 H272 CONECT C30 4 C22 C25 C29 H30 CONECT C31 3 O5 C32 N1 CONECT C32 3 N6 C31 C36 CONECT C33 3 N6 C34 CL1 CONECT C34 3 C33 N7 N5 CONECT C35 4 N8 C37 H351 H352 CONECT N1 3 C1 C9 C31 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C7 N2 C5 C6 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT N3 3 C2 C8 C10 CONECT O2 2 C11 HO2 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 H18 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C23 4 O4 C22 C24 H23 CONECT C25 4 C24 C30 H251 H252 CONECT C29 4 C30 H291 H292 H293 CONECT N7 2 C34 C36 CONECT C36 3 C32 N7 H36 CONECT CL1 1 C33 CONECT C26 4 C27 N5 H261 H262 CONECT N8 3 C27 C35 C28 CONECT C37 4 C35 N5 H371 H372 CONECT N5 3 C34 C26 C37 CONECT C28 4 N8 H281 H282 H283 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN4 1 N4 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H36 1 C36 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 3IN 106 HETNAM 3IN N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-T HETNAM 2 3IN ERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZ HETNAM 3 3IN INYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-H HETNAM 4 3IN YDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE FORMUL 3IN C37 H55 Cl1 N8 O5 RESIDUE 3IO 24 CONECT CAO 3 CAG CAN CAM CONECT CAG 3 CAO CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAN HAF CONECT CAN 3 CAO CAF NAJ CONECT NAJ 3 CAN CAH HNAJ CONECT CAH 3 NAJ CAM HAH CONECT CAM 3 CAO CAH CAI CONECT CAI 4 CAM CAL HAI1 HAI2 CONECT CAL 3 CAI OAB CAK CONECT OAB 1 CAL CONECT CAK 3 CAL OAC OAA CONECT OAC 2 CAK HOAC CONECT OAA 1 CAK CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HNAJ 1 NAJ CONECT HAH 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HOAC 1 OAC END HET 3IO 24 HETNAM 3IO 3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACID FORMUL 3IO C11 H9 N1 O3 RESIDUE 3IP 27 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 3 N1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H9C1 H9C2 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 3IP 27 HETNAM 3IP 3-(BENZYLOXY)PYRIDIN-2-AMINE FORMUL 3IP C12 H12 N2 O1 RESIDUE 3J0 59 CONECT C10 3 C09 C11 H1 CONECT C13 3 C12 C14 H2 CONECT C15 3 C12 N16 S17 CONECT C20 3 C21 C19 H3 CONECT C21 3 C20 C22 H4 CONECT C22 3 C21 C23 C25 CONECT C24 3 C19 C23 H5 CONECT C26 3 C25 C27 H6 CONECT O01 2 C02 H7 CONECT C02 3 O01 C03 O04 CONECT C03 3 C02 C05 O08 CONECT O04 1 C02 CONECT C05 3 C03 C06 H8 CONECT C06 3 C05 C07 H9 CONECT C07 3 C06 O08 C09 CONECT O08 2 C03 C07 CONECT C09 3 C10 C07 C14 CONECT C11 3 C10 C12 H10 CONECT C12 3 C13 C15 C11 CONECT C14 3 C13 C09 H11 CONECT N16 3 C15 C18 H12 CONECT S17 1 C15 CONECT C18 4 N16 C19 H13 H14 CONECT C19 3 C20 C24 C18 CONECT C23 3 C22 C24 H15 CONECT C25 3 C22 C26 N29 CONECT C27 3 C26 N28 C38 CONECT N28 2 C27 N29 CONECT N29 3 C25 N28 C30 CONECT C30 3 N29 C31 C35 CONECT C31 3 C30 C32 H16 CONECT C32 3 C31 C33 CL7 CONECT C33 3 C32 C34 CL6 CONECT C34 3 C33 C35 H17 CONECT C35 3 C30 C34 H18 CONECT CL6 1 C33 CONECT CL7 1 C32 CONECT C38 3 C27 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 H19 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C20 CONECT H4 1 C21 CONECT H5 1 C24 CONECT H6 1 C26 CONECT H7 1 O01 CONECT H8 1 C05 CONECT H9 1 C06 CONECT H10 1 C11 CONECT H11 1 C14 CONECT H12 1 N16 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C23 CONECT H16 1 C31 CONECT H17 1 C34 CONECT H18 1 C35 CONECT H19 1 O40 END HET 3J0 59 HETNAM 3J0 5-{4-[({[4-(5-carboxyfuran-2-yl)phenyl]carbonothioyl}am HETNAM 2 3J0 ino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3 HETNAM 3 3J0 -carboxylic acid FORMUL 3J0 C29 H19 Cl2 N3 O5 S1 RESIDUE 3J2 48 CONECT C1 4 C2 C3 C H1 CONECT C2 4 C1 H2 H3 H4 CONECT C3 3 C1 C4 O1 CONECT C4 3 C3 C5 C13 CONECT C5 4 C4 C6 O6 H5 CONECT C6 4 C5 C7 O5 H6 CONECT C7 4 C6 C8 C12 H7 CONECT C8 4 C7 C17 C18 C9 CONECT O1 2 C3 C15 CONECT O3 2 C9 H8 CONECT O4 1 C17 CONECT O5 2 C6 C17 CONECT O6 2 C5 H9 CONECT C17 3 C8 O4 O5 CONECT C18 4 C8 H10 H11 H12 CONECT C9 4 C8 O3 C10 H13 CONECT C10 4 C9 O2 C11 H14 CONECT O2 2 C10 C11 CONECT C11 4 C10 O2 C12 H15 CONECT C12 4 C7 C11 C16 C13 CONECT C16 4 C12 H16 H17 H18 CONECT C13 3 C4 C12 C14 CONECT C14 3 C13 C15 H19 CONECT C15 3 O1 C14 O CONECT O 1 C15 CONECT C 4 C1 H20 H21 H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 O3 CONECT H9 1 O6 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C14 CONECT H20 1 C CONECT H21 1 C CONECT H22 1 C END HET 3J2 48 HETNAM 3J2 Nagilactone C FORMUL 3J2 C19 H22 O7 RESIDUE 3J3 47 CONECT O2 2 C2 H1 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H4 CONECT C4 4 C3 O4 C5 H5 CONECT O4 2 C4 H6 CONECT C5 4 C4 C6 O5 H7 CONECT C6 4 C5 O6 H8 H9 CONECT O6 2 C6 H10 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 SAY H11 CONECT SAY 4 C1 OAD OAE NAW CONECT OAD 1 SAY CONECT OAE 1 SAY CONECT NAW 3 SAY CAN CAM CONECT CAN 4 NAW CAL H12 H13 CONECT CAL 4 CAN CAQ H14 H15 CONECT CAM 4 NAW CAK H16 H21 CONECT CAK 4 CAM CAQ H17 H22 CONECT CAQ 4 CAL CAK OAP H18 CONECT OAP 2 CAQ SAX CONECT SAX 4 OAP OAB OAC NAA CONECT OAB 1 SAX CONECT OAC 1 SAX CONECT NAA 3 SAX H19 H20 CONECT H1 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 O3 CONECT H5 1 C4 CONECT H6 1 O4 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 O6 CONECT H11 1 C1 CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAL CONECT H15 1 CAL CONECT H16 1 CAM CONECT H17 1 CAK CONECT H18 1 CAQ CONECT H19 1 NAA CONECT H20 1 NAA CONECT H21 1 CAM CONECT H22 1 CAK END HET 3J3 47 HETNAM 3J3 (1R)-1,5-anhydro-1-{[4-(sulfamoyloxy)piperidin-1-yl]sul HETNAM 2 3J3 fonyl}-D-galactitol FORMUL 3J3 C11 H22 N2 O10 S2 RESIDUE 3J4 44 CONECT C4 4 C5 C3 O4 H1 CONECT C5 4 C4 C6 O5 H19 CONECT C6 4 C5 O6 H2 H20 CONECT OAO 2 SAW CAP CONECT SAW 4 OAO OAB OAC NAA CONECT OAB 1 SAW CONECT OAC 1 SAW CONECT NAA 3 SAW H3 H4 CONECT O2 2 C2 H5 CONECT C2 4 O2 C3 C1 H6 CONECT C3 4 C4 C2 O3 H7 CONECT O3 2 C3 H8 CONECT O4 2 C4 H9 CONECT O6 2 C6 H10 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 SAX H11 CONECT SAX 4 C1 OAD OAE NAV CONECT OAD 1 SAX CONECT OAE 1 SAX CONECT NAV 3 SAX CAM CAL CONECT CAM 4 NAV CAP H12 H13 CONECT CAL 4 NAV CAK H14 H15 CONECT CAK 4 CAL CAP H16 H17 CONECT CAP 4 OAO CAM CAK H18 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 NAA CONECT H4 1 NAA CONECT H5 1 O2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 O3 CONECT H9 1 O4 CONECT H10 1 O6 CONECT H11 1 C1 CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAL CONECT H15 1 CAL CONECT H16 1 CAK CONECT H17 1 CAK CONECT H18 1 CAP CONECT H19 1 C5 CONECT H20 1 C6 END HET 3J4 44 HETNAM 3J4 (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1- HETNAM 2 3J4 yl]sulfonyl}-D-glucitol FORMUL 3J4 C10 H20 N2 O10 S2 RESIDUE 3J6 41 CONECT O 1 C6 CONECT C 4 C1 H1 H2 H3 CONECT C6 3 O C1 C5 CONECT C1 3 C C6 C2 CONECT C5 4 C6 O1 C4 H4 CONECT O1 2 C5 H5 CONECT C4 4 C5 C14 C7 C3 CONECT C14 4 C4 O5 H6 H7 CONECT O5 2 C14 H8 CONECT C7 4 C4 C13 C11 C8 CONECT C13 4 C7 H9 H10 H11 CONECT C11 4 C7 O2 C12 C10 CONECT O2 2 C11 C12 CONECT C12 4 C11 O2 H12 H13 CONECT C10 4 C11 C9 O3 H14 CONECT C9 4 C10 O4 C8 H15 CONECT O4 2 C9 H16 CONECT C8 4 C7 C9 H17 H18 CONECT O3 2 C10 C3 CONECT C3 4 C4 O3 C2 H19 CONECT C2 3 C1 C3 H20 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C5 CONECT H5 1 O1 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 O5 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C10 CONECT H15 1 C9 CONECT H16 1 O4 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C3 CONECT H20 1 C2 END HET 3J6 41 HETNAM 3J6 (3beta,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec- HETNAM 2 3J6 9-en-8-one FORMUL 3J6 C15 H20 O6 RESIDUE 3J7 44 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 N1 C4 H3 CONECT C11 3 C8 C10 H4 CONECT C12 3 C13 C10 N5 CONECT C13 3 C12 C14 C9 CONECT C14 3 C13 N4 H5 CONECT C15 4 C16 N6 H6 H7 CONECT C16 4 C15 C17 C18 N7 CONECT C17 4 C16 H8 H9 H10 CONECT C18 4 C16 H11 H12 H13 CONECT N1 2 C1 C3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 N2 N6 CONECT N2 2 C6 C7 CONECT C7 3 N2 N3 C8 CONECT N3 2 C4 C7 CONECT C8 3 C11 C7 C9 CONECT C9 3 C13 C8 H14 CONECT C10 3 C11 C12 H15 CONECT N4 2 C14 N5 CONECT N5 3 C12 N4 H191 CONECT N6 3 C15 C6 H17 CONECT N7 3 C16 H18 H19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C11 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H17 1 N6 CONECT H18 1 N7 CONECT H19 1 N7 CONECT H191 1 N5 END HET 3J7 44 HETNAM 3J7 N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2 HETNAM 2 3J7 -methylpropane-1,2-diamine FORMUL 3J7 C18 H19 N7 RESIDUE 3J8 26 CONECT C4 3 C5 C3 N8 CONECT C5 3 C4 C6 O19 CONECT C6 3 C5 C1 H6 CONECT C10 3 N7 C9 C11 CONECT C13 3 C11 C14 H13 CONECT C15 3 C9 C14 H15 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 N7 CONECT N7 3 C10 C3 C16 CONECT N8 2 C4 C9 CONECT C9 3 C10 C15 N8 CONECT C11 3 C10 C13 H11 CONECT C14 3 C13 C15 H14 CONECT C16 4 N7 H16 H16A H16B CONECT O19 1 C5 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H15 1 C15 END HET 3J8 26 HETSYN 3J8 Pyocyanin; Pyrocyanine; Sanasin; Sanazin HETNAM 3J8 5-methylphenazin-1(5H)-one FORMUL 3J8 C13 H10 N2 O1 RESIDUE 3J9 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 H3 CONECT C7 3 C2 C22 C26 CONECT O8 2 C5 C9 CONECT C9 4 O8 C10 C20 C21 CONECT C10 4 C9 C11 O17 H4 CONECT C11 4 C4 C10 C12 N15 CONECT C12 4 C11 O13 H5 H6 CONECT O13 2 C12 C14 CONECT C14 3 O13 N15 N16 CONECT N15 2 C11 C14 CONECT N16 3 C14 H7 H8 CONECT O17 2 C10 C18 CONECT C18 4 O17 C19 H9 H10 CONECT C19 4 C18 C20 H11 H12 CONECT C20 4 C9 C19 H13 H14 CONECT C21 4 C9 H15 H16 H17 CONECT C22 3 C7 N23 F27 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H18 CONECT C25 3 C24 C26 H19 CONECT C26 3 C7 C25 H20 CONECT F27 1 C22 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 N16 CONECT H8 1 N16 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C26 END HET 3J9 47 HETNAM 3J9 (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3' HETNAM 2 3J9 ,4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyr HETNAM 3 3J9 ano[3,2-b]chromen]-2-amine FORMUL 3J9 C20 H20 F1 N3 O3 RESIDUE 3JA 37 CONECT N3 3 C7 C6 H1 CONECT C4 3 N2 C3 H2 CONECT N2 2 C4 N1 CONECT C7 3 N3 C8 N5 CONECT C6 3 N3 C5 H3 CONECT C9 3 C8 N4 N6 CONECT C13 4 O1 C14 H4 H5 CONECT C8 3 C7 C9 C5 CONECT N5 2 C7 C10 CONECT C1 4 N1 H6 H7 H8 CONECT N1 3 N2 C1 C2 CONECT C2 3 N1 C3 H9 CONECT C3 3 C4 C2 C5 CONECT C5 3 C6 C8 C3 CONECT N4 2 C9 C10 CONECT C10 3 N5 N4 H10 CONECT N6 3 C9 C11 C14 CONECT C11 4 N6 C12 H11 H12 CONECT C12 4 C11 O1 H13 H14 CONECT O1 2 C13 C12 CONECT C14 4 C13 N6 H15 H16 CONECT H1 1 N3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C14 CONECT H16 1 C14 END HET 3JA 37 HETNAM 3JA 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrr HETNAM 2 3JA olo[2,3-d]pyrimidine FORMUL 3JA C14 H16 N6 O1 RESIDUE 3JB 46 CONECT N3 3 C6 C1 H1 CONECT C4 4 N2 C05 H2 H3 CONECT N2 3 C4 C02 C2 CONECT C7 3 C8 C01 H4 CONECT C6 3 N3 C5 H5 CONECT C9 3 C8 C10 H6 CONECT C8 3 C7 C9 H7 CONECT N5 2 C16 C14 CONECT C16 3 N5 C03 N4 CONECT C02 3 N2 N C3 CONECT N 2 C02 C04 CONECT C04 3 N N1 H8 CONECT N1 2 C04 C1 CONECT C2 4 N2 C03 H9 H10 CONECT C03 4 C16 C2 O H11 CONECT O 2 C03 C05 CONECT C05 4 C4 O H12 H13 CONECT C1 3 N3 N1 C3 CONECT C3 3 C02 C1 C5 CONECT C5 3 C6 C3 C01 CONECT C01 3 C7 C5 C06 CONECT C10 3 C9 C06 C11 CONECT C06 3 C01 C10 H14 CONECT C11 2 C10 N02 CONECT N02 1 C11 CONECT N4 2 C16 O1 CONECT O1 2 N4 C14 CONECT C14 3 N5 O1 C CONECT C 4 C14 H15 H16 H17 CONECT H1 1 N3 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 C9 CONECT H7 1 C8 CONECT H8 1 C04 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 C03 CONECT H12 1 C05 CONECT H13 1 C05 CONECT H14 1 C06 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C END HET 3JB 46 HETNAM 3JB 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4 HETNAM 2 3JB -yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile FORMUL 3JB C20 H17 N7 O2 RESIDUE 3JC 34 CONECT C1 3 C2 C15 N1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N2 C9 CONECT O1 1 C5 CONECT C11 3 C12 C10 H1 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 C14 H3 CONECT C14 3 C13 C8 H4 CONECT C15 4 C1 H5 H6 H7 CONECT N1 2 C1 C4 CONECT N2 2 C3 C4 CONECT N3 3 C4 H8 H9 CONECT C4 3 N1 N2 N3 CONECT C5 3 C2 O1 C6 CONECT C6 4 C5 C7 H10 H11 CONECT C7 4 C6 C8 C9 H12 CONECT C8 3 C14 C7 C10 CONECT C9 4 C3 C7 H13 H14 CONECT C10 3 C11 C8 H15 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 N3 CONECT H9 1 N3 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C10 END HET 3JC 34 HETNAM 3JC (7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5( HETNAM 2 3JC 6H)-one FORMUL 3JC C15 H15 N3 O1 RESIDUE 3JE 47 CONECT C27 3 C26 C22 H1 CONECT C26 3 C27 C25 H2 CONECT C25 3 C26 C24 H3 CONECT C24 3 C25 C23 H4 CONECT C23 3 C24 C22 H5 CONECT C22 3 C27 C23 C21 CONECT C21 2 C22 C20 CONECT C20 2 C21 P7 CONECT P7 4 C20 C6 C14 C8 CONECT C6 3 P7 C5 C1 CONECT C5 3 C6 C4 H6 CONECT C4 3 C5 C3 H7 CONECT C3 3 C4 C2 H8 CONECT C2 3 C3 C1 H9 CONECT C1 3 C6 C2 H10 CONECT C14 3 P7 C19 C15 CONECT C19 3 C14 C18 H11 CONECT C18 3 C19 C17 H12 CONECT C17 3 C18 C16 H13 CONECT C16 3 C17 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C8 3 P7 C13 C9 CONECT C13 3 C8 C12 H16 CONECT C12 3 C13 C11 H17 CONECT C11 3 C12 C10 H18 CONECT C10 3 C11 C9 H19 CONECT C9 3 C8 C10 H20 CONECT H1 1 C27 CONECT H2 1 C26 CONECT H3 1 C25 CONECT H4 1 C24 CONECT H5 1 C23 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C19 CONECT H12 1 C18 CONECT H13 1 C17 CONECT H14 1 C16 CONECT H15 1 C15 CONECT H16 1 C13 CONECT H17 1 C12 CONECT H18 1 C11 CONECT H19 1 C10 CONECT H20 1 C9 END HET 3JE 47 HETNAM 3JE triphenyl(phenylethynyl)phosphonium FORMUL 3JE C26 H20 P1 1+ RESIDUE 3JF 65 CONECT CAA 4 CAV H1 H2 H3 CONECT CAV 3 CAA OAF NAT CONECT OAF 1 CAV CONECT NAT 3 CAV CBE H4 CONECT CBE 4 NAT CBG CAX H5 CONECT CBG 4 CBE CAD CAE CAC CONECT CAD 4 CBG H6 H7 H8 CONECT CAE 4 CBG H9 H10 H11 CONECT CAC 4 CBG H12 H13 H14 CONECT CAX 3 CBE OAH N CONECT OAH 1 CAX CONECT N 3 CAX CD2 CA CONECT CD2 4 N CG H15 H16 CONECT CG 4 CD2 OD1 CB H17 CONECT OD1 2 CG H18 CONECT CB 4 CG CA H19 H20 CONECT CA 4 N CB C H21 CONECT C 3 CA O NAS CONECT O 1 C CONECT NAS 3 C CAO H22 CONECT CAO 4 NAS CAY H23 H24 CONECT CAY 3 CAO CAK CAJ CONECT CAK 3 CAY CAM H25 CONECT CAM 3 CAK CBA H26 CONECT CAJ 3 CAY CAL H27 CONECT CAL 3 CAJ CBA H28 CONECT CBA 3 CAM CAL CBB CONECT CBB 3 CBA SAU CAZ CONECT SAU 2 CBB CAN CONECT CAN 3 SAU NAR H29 CONECT NAR 2 CAN CAZ CONECT CAZ 3 CBB NAR CAB CONECT CAB 4 CAZ H30 H31 H32 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 NAT CONECT H5 1 CBE CONECT H6 1 CAD CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAE CONECT H10 1 CAE CONECT H11 1 CAE CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CD2 CONECT H16 1 CD2 CONECT H17 1 CG CONECT H18 1 OD1 CONECT H19 1 CB CONECT H20 1 CB CONECT H21 1 CA CONECT H22 1 NAS CONECT H23 1 CAO CONECT H24 1 CAO CONECT H25 1 CAK CONECT H26 1 CAM CONECT H27 1 CAJ CONECT H28 1 CAL CONECT H29 1 CAN CONECT H30 1 CAB CONECT H31 1 CAB CONECT H32 1 CAB END HET 3JF 65 HETNAM 3JF N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl HETNAM 2 3JF -1,3-thiazol-5-yl)benzyl]-L-prolinamide FORMUL 3JF C24 H32 N4 O4 S1 RESIDUE 3JG 55 CONECT CAA 4 CBB H1 H2 H3 CONECT CBB 4 CAA CAB CAC CAN CONECT CAB 4 CBB H4 H5 H6 CONECT CAC 4 CBB H7 H8 H9 CONECT CAN 4 CBB CAT H10 H11 CONECT CAT 3 CAN OAD N CONECT OAD 1 CAT CONECT N 3 CAT CD2 CA CONECT CD2 4 N CG H12 H13 CONECT CG 4 CD2 OD1 CB H14 CONECT OD1 2 CG H15 CONECT CB 4 CG CA H16 H17 CONECT CA 4 N CB C H18 CONECT C 3 CA O NAR CONECT O 1 C CONECT NAR 3 C CAM H19 CONECT CAM 4 NAR CAV H20 H21 CONECT CAV 3 CAM CAH CAG CONECT CAH 3 CAV CAJ H22 CONECT CAJ 3 CAH CAW H23 CONECT CAG 3 CAV CAI H24 CONECT CAI 3 CAG CAW H25 CONECT CAW 3 CAJ CAI CAX CONECT CAX 3 CAW OAS CAL CONECT OAS 2 CAX CAK CONECT CAK 3 OAS NAQ H26 CONECT NAQ 2 CAK CAL CONECT CAL 3 CAX NAQ H27 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CD2 CONECT H13 1 CD2 CONECT H14 1 CG CONECT H15 1 OD1 CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 CA CONECT H19 1 NAR CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 CAH CONECT H23 1 CAJ CONECT H24 1 CAG CONECT H25 1 CAI CONECT H26 1 CAK CONECT H27 1 CAL END HET 3JG 55 HETNAM 3JG (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazo HETNAM 2 3JG l-5-yl)benzyl]-L-prolinamide FORMUL 3JG C21 H27 N3 O4 RESIDUE 3JH 84 CONECT CD1 4 CG H1 H2 H3 CONECT CG 4 CD1 CD2 CB H4 CONECT CD2 4 CG H5 H6 H7 CONECT CB 4 CG CA H8 H9 CONECT CA 4 CB N C H10 CONECT N 3 CA CAA H11 CONECT CAA 3 N OAC CAD CONECT OAC 1 CAA CONECT CAD 4 CAA H12 H13 H14 CONECT C 3 CA O NAH CONECT O 1 C CONECT NAH 3 C CAI H15 CONECT CAI 4 NAH CAJ CAQ H16 CONECT CAJ 4 CAI CAL CAM CAK CONECT CAL 4 CAJ H17 H18 H19 CONECT CAM 4 CAJ H20 H21 H22 CONECT CAK 4 CAJ H23 H24 H25 CONECT CAQ 3 CAI OAR NAS CONECT OAR 1 CAQ CONECT NAS 3 CAQ CAW CAT CONECT CAW 4 NAS CAV H26 H27 CONECT CAV 4 CAW OAZ CAU H28 CONECT OAZ 2 CAV H29 CONECT CAU 4 CAV CAT H30 H31 CONECT CAT 4 NAS CAU CAX H32 CONECT CAX 3 CAT OAY NBA CONECT OAY 1 CAX CONECT NBA 3 CAX CBB H33 CONECT CBB 4 NBA CBC H34 H35 CONECT CBC 3 CBB CBH CBD CONECT CBH 3 CBC CBG H36 CONECT CBG 3 CBH CBF H37 CONECT CBD 3 CBC CBE H38 CONECT CBE 3 CBD CBF H39 CONECT CBF 3 CBG CBE CBI CONECT CBI 3 CBF SBM CBJ CONECT SBM 2 CBI CBL CONECT CBL 3 SBM NBK H40 CONECT NBK 2 CBL CBJ CONECT CBJ 3 CBI NBK CBN CONECT CBN 4 CBJ H41 H42 H43 CONECT H1 1 CD1 CONECT H2 1 CD1 CONECT H3 1 CD1 CONECT H4 1 CG CONECT H5 1 CD2 CONECT H6 1 CD2 CONECT H7 1 CD2 CONECT H8 1 CB CONECT H9 1 CB CONECT H10 1 CA CONECT H11 1 N CONECT H12 1 CAD CONECT H13 1 CAD CONECT H14 1 CAD CONECT H15 1 NAH CONECT H16 1 CAI CONECT H17 1 CAL CONECT H18 1 CAL CONECT H19 1 CAL CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 CAM CONECT H23 1 CAK CONECT H24 1 CAK CONECT H25 1 CAK CONECT H26 1 CAW CONECT H27 1 CAW CONECT H28 1 CAV CONECT H29 1 OAZ CONECT H30 1 CAU CONECT H31 1 CAU CONECT H32 1 CAT CONECT H33 1 NBA CONECT H34 1 CBB CONECT H35 1 CBB CONECT H36 1 CBH CONECT H37 1 CBG CONECT H38 1 CBD CONECT H39 1 CBE CONECT H40 1 CBL CONECT H41 1 CBN CONECT H42 1 CBN CONECT H43 1 CBN END HET 3JH 84 HETNAM 3JH N-acetyl-L-leucyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4- HETNAM 2 3JH (4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide FORMUL 3JH C30 H43 N5 O5 S1 RESIDUE 3JJ 84 CONECT CAD 4 CAA H1 H2 H3 CONECT CAA 3 CAD OAC N CONECT OAC 1 CAA CONECT N 3 CAA CA H4 CONECT CA 4 N CB C H5 CONECT CB 4 CA CG1 CBO CG2 CONECT CG1 4 CB H6 H7 H8 CONECT CBO 4 CB H9 H10 H11 CONECT CG2 4 CB H12 H13 H14 CONECT C 3 CA O NAH CONECT O 1 C CONECT NAH 3 C CAI H15 CONECT CAI 4 NAH CAJ CAO H16 CONECT CAJ 4 CAI CAL CAM CAK CONECT CAL 4 CAJ H17 H18 H19 CONECT CAM 4 CAJ H20 H21 H22 CONECT CAK 4 CAJ H23 H24 H25 CONECT CAO 3 CAI OAP NAQ CONECT OAP 1 CAO CONECT NAQ 3 CAO CAU CAR CONECT CAU 4 NAQ CAT H26 H27 CONECT CAT 4 CAU OAX CAS H28 CONECT OAX 2 CAT H29 CONECT CAS 4 CAT CAR H30 H31 CONECT CAR 4 NAQ CAS CAV H32 CONECT CAV 3 CAR OAW NAY CONECT OAW 1 CAV CONECT NAY 3 CAV CAZ H33 CONECT CAZ 4 NAY CBA H34 H35 CONECT CBA 3 CAZ CBF CBB CONECT CBF 3 CBA CBE H36 CONECT CBE 3 CBF CBD H37 CONECT CBB 3 CBA CBC H38 CONECT CBC 3 CBB CBD H39 CONECT CBD 3 CBE CBC CBG CONECT CBG 3 CBD SBK CBH CONECT SBK 2 CBG CBJ CONECT CBJ 3 SBK NBI H40 CONECT NBI 2 CBJ CBH CONECT CBH 3 CBG NBI CBL CONECT CBL 4 CBH H41 H42 H43 CONECT H1 1 CAD CONECT H2 1 CAD CONECT H3 1 CAD CONECT H4 1 N CONECT H5 1 CA CONECT H6 1 CG1 CONECT H7 1 CG1 CONECT H8 1 CG1 CONECT H9 1 CBO CONECT H10 1 CBO CONECT H11 1 CBO CONECT H12 1 CG2 CONECT H13 1 CG2 CONECT H14 1 CG2 CONECT H15 1 NAH CONECT H16 1 CAI CONECT H17 1 CAL CONECT H18 1 CAL CONECT H19 1 CAL CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 CAM CONECT H23 1 CAK CONECT H24 1 CAK CONECT H25 1 CAK CONECT H26 1 CAU CONECT H27 1 CAU CONECT H28 1 CAT CONECT H29 1 OAX CONECT H30 1 CAS CONECT H31 1 CAS CONECT H32 1 CAR CONECT H33 1 NAY CONECT H34 1 CAZ CONECT H35 1 CAZ CONECT H36 1 CBF CONECT H37 1 CBE CONECT H38 1 CBB CONECT H39 1 CBC CONECT H40 1 CBJ CONECT H41 1 CBL CONECT H42 1 CBL CONECT H43 1 CBL END HET 3JJ 84 HETNAM 3JJ N-acetyl-3-methyl-L-valyl-3-methyl-L-valyl-(4R)-4-hydro HETNAM 2 3JJ xy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamid HETNAM 3 3JJ e FORMUL 3JJ C30 H43 N5 O5 S1 RESIDUE 3JK 58 CONECT CAB 4 CBC H1 H2 H3 CONECT CBC 4 CAB CAC CAD CAN CONECT CAC 4 CBC H4 H5 H6 CONECT CAD 4 CBC H7 H8 H9 CONECT CAN 4 CBC CAT H10 H11 CONECT CAT 3 CAN OAE N CONECT OAE 1 CAT CONECT N 3 CAT CD2 CA CONECT CD2 4 N CG H12 H13 CONECT CG 4 CD2 OD1 CB H14 CONECT OD1 2 CG H15 CONECT CB 4 CG CA H16 H17 CONECT CA 4 N CB C H18 CONECT C 3 CA O NAR CONECT O 1 C CONECT NAR 3 C CAM H19 CONECT CAM 4 NAR CAV H20 H21 CONECT CAV 3 CAM CAI CAH CONECT CAI 3 CAV CAK H22 CONECT CAK 3 CAI CAX H23 CONECT CAH 3 CAV CAJ H24 CONECT CAJ 3 CAH CAX H25 CONECT CAX 3 CAK CAJ CAY CONECT CAY 3 CAX OAS CAW CONECT OAS 2 CAY CAL CONECT CAL 3 OAS NAQ H26 CONECT NAQ 2 CAL CAW CONECT CAW 3 CAY NAQ CAA CONECT CAA 4 CAW H27 H28 H29 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAD CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CD2 CONECT H13 1 CD2 CONECT H14 1 CG CONECT H15 1 OD1 CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 CA CONECT H19 1 NAR CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 CAI CONECT H23 1 CAK CONECT H24 1 CAH CONECT H25 1 CAJ CONECT H26 1 CAL CONECT H27 1 CAA CONECT H28 1 CAA CONECT H29 1 CAA END HET 3JK 58 HETNAM 3JK (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl- HETNAM 2 3JK 1,3-oxazol-5-yl)benzyl]-L-prolinamide FORMUL 3JK C22 H29 N3 O4 RESIDUE 3JL 30 CONECT C8 3 C5 O10 O9 CONECT C4 3 C5 C1 C3 CONECT C5 3 C8 C4 C6 CONECT C2 3 C3 C7 H1 CONECT C6 3 C5 C7 C12 CONECT O12 1 C11 CONECT O15 2 C11 H2 CONECT C11 3 O12 O15 C10 CONECT C10 4 C11 C9 H3 H4 CONECT C9 4 C10 C1 H5 H6 CONECT C1 4 C4 C9 H7 H8 CONECT C3 3 C4 C2 H9 CONECT C7 3 C2 C6 H10 CONECT O10 2 C8 H11 CONECT O9 1 C8 CONECT C12 3 C6 O14 O13 CONECT O14 1 C12 CONECT O13 2 C12 H12 CONECT H1 1 C2 CONECT H2 1 O15 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C3 CONECT H10 1 C7 CONECT H11 1 O10 CONECT H12 1 O13 END HET 3JL 30 HETSYN 3JL 3-carboxypropyl-phthalic acid HETNAM 3JL 3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid FORMUL 3JL C12 H12 O6 RESIDUE 3JM 27 CONECT C7 3 C6 C2 H1 CONECT O19 2 C15 H2 CONECT C15 3 O19 O16 C14 CONECT O16 1 C15 CONECT C14 4 C15 C13 H3 H4 CONECT C13 4 C14 C4 H5 H6 CONECT C4 3 C13 C3 C5 CONECT C3 3 C4 C10 C2 CONECT C10 3 C3 O12 O11 CONECT O12 2 C10 H7 CONECT O11 1 C10 CONECT C5 3 C4 C6 H8 CONECT C6 3 C7 C5 H9 CONECT C2 3 C7 C3 C1 CONECT C1 3 C2 O8 O9 CONECT O8 2 C1 H10 CONECT O9 1 C1 CONECT H1 1 C7 CONECT H2 1 O19 CONECT H3 1 C14 CONECT H4 1 C14 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 O12 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 O8 END HET 3JM 27 HETSYN 3JM 3-carboxy-ethyl-phthalic acid HETNAM 3JM 3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid FORMUL 3JM C11 H10 O6 RESIDUE 3JN 28 CONECT O15 1 C11 CONECT C11 3 O15 O12 C10 CONECT O12 2 C11 H1 CONECT C10 4 C11 C9 H2 H3 CONECT C9 3 C10 C1 H4 CONECT C1 3 C9 C4 H5 CONECT C4 3 C1 C3 C5 CONECT C3 3 C4 C2 H6 CONECT C2 3 C3 C7 H7 CONECT C7 3 C2 C6 H8 CONECT C5 3 C4 C8 C6 CONECT C8 3 C5 O10 O9 CONECT O10 2 C8 H9 CONECT O9 1 C8 CONECT C6 3 C7 C5 C12 CONECT C12 3 C6 O14 O13 CONECT O14 1 C12 CONECT O13 2 C12 H10 CONECT H1 1 O12 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C9 CONECT H5 1 C1 CONECT H6 1 C3 CONECT H7 1 C2 CONECT H8 1 C7 CONECT H9 1 O10 CONECT H10 1 O13 END HET 3JN 28 HETSYN 3JN 3-carboxy-propenyl-phthalic acid HETNAM 3JN 3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxyli HETNAM 2 3JN c acid FORMUL 3JN C12 H10 O6 RESIDUE 3JO 85 CONECT CAB 4 CBJ H1 H2 H3 CONECT CBJ 3 CAB NAY CBL CONECT NAY 2 CBJ CAT CONECT CAT 3 NAY SBC H4 CONECT SBC 2 CAT CBL CONECT CBL 3 CBJ SBC CBK CONECT CBK 3 CBL CAS CAR CONECT CAS 3 CBK CAQ H5 CONECT CAQ 3 CAS CBH H6 CONECT CAR 3 CBK CAP H7 CONECT CAP 3 CAR CBH H8 CONECT CBH 3 CAQ CAP CAU CONECT CAU 4 CBH NAZ H9 H10 CONECT NAZ 3 CAU CBE H11 CONECT CBE 3 NAZ OAG CBO CONECT OAG 1 CBE CONECT CBO 4 CBE CAW NBQ H12 CONECT CAW 4 CBO CBM H13 H14 CONECT CBM 4 CAW OAJ CAX H15 CONECT OAJ 2 CBM H16 CONECT CAX 4 CBM NBQ H17 H18 CONECT NBQ 3 CBO CAX CBG CONECT CBG 3 NBQ OAI CBP CONECT OAI 1 CBG CONECT CBP 4 CBG CBR NBB H19 CONECT CBR 4 CBP CAD CAE CAC CONECT CAD 4 CBR H20 H21 H22 CONECT CAE 4 CBR H23 H24 H25 CONECT CAC 4 CBR H26 H27 H28 CONECT NBB 3 CBP C H29 CONECT C 3 NBB O CA CONECT O 1 C CONECT CA 4 C N CB H30 CONECT N 3 CA CBD H31 CONECT CBD 3 N OAF CAA CONECT OAF 1 CBD CONECT CAA 4 CBD H32 H33 H34 CONECT CB 4 CA CG H35 H36 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H37 CONECT CE1 3 CD1 CZ H38 CONECT CZ 3 CE1 CE2 H39 CONECT CE2 3 CZ CD2 H40 CONECT CD2 3 CG CE2 H41 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAT CONECT H5 1 CAS CONECT H6 1 CAQ CONECT H7 1 CAR CONECT H8 1 CAP CONECT H9 1 CAU CONECT H10 1 CAU CONECT H11 1 NAZ CONECT H12 1 CBO CONECT H13 1 CAW CONECT H14 1 CAW CONECT H15 1 CBM CONECT H16 1 OAJ CONECT H17 1 CAX CONECT H18 1 CAX CONECT H19 1 CBP CONECT H20 1 CAD CONECT H21 1 CAD CONECT H22 1 CAD CONECT H23 1 CAE CONECT H24 1 CAE CONECT H25 1 CAE CONECT H26 1 CAC CONECT H27 1 CAC CONECT H28 1 CAC CONECT H29 1 NBB CONECT H30 1 CA CONECT H31 1 N CONECT H32 1 CAA CONECT H33 1 CAA CONECT H34 1 CAA CONECT H35 1 CB CONECT H36 1 CB CONECT H37 1 CD1 CONECT H38 1 CE1 CONECT H39 1 CZ CONECT H40 1 CE2 CONECT H41 1 CD2 END HET 3JO 85 HETNAM 3JO N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy HETNAM 2 3JO -N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide FORMUL 3JO C33 H41 N5 O5 S1 RESIDUE 3JP 69 CONECT CAC 4 OAW H1 H2 H3 CONECT OAW 2 CAC CBE CONECT CBE 3 OAW CAO CBD CONECT CAO 3 CBE CBB H4 CONECT CBD 3 CBE OAV CAK CONECT OAV 2 CBD CAB CONECT CAB 4 OAV H5 H6 H7 CONECT CAK 3 CBD CAJ H8 CONECT CAJ 3 CAK CBB H9 CONECT CBB 3 CAO CAJ OAX CONECT OAX 2 CBB CAQ CONECT CAQ 4 OAX CAT H10 H11 CONECT CAT 4 CAQ NBI H12 H13 CONECT NBI 3 CAT C CAU CONECT C 3 NBI O CA CONECT O 1 C CONECT CAU 4 NBI CBF H14 H15 CONECT CBF 4 CAU CAI CBH H16 CONECT CAI 4 CBF CAA H17 H18 CONECT CAA 4 CAI H19 H20 H21 CONECT CBH 4 CBF CAS N H22 CONECT CAS 4 CBH CAP H23 H24 CONECT CAP 4 CAS CB H25 H26 CONECT CB 4 CAP CA H27 H28 CONECT CA 4 C CB N H29 CONECT N 3 CBH CA SBK CONECT SBK 4 N OAE OAF CBC CONECT OAE 1 SBK CONECT OAF 1 SBK CONECT CBC 3 SBK CAM CAN CONECT CAM 3 CBC CAZ H30 CONECT CAZ 3 CAM CLA CAL CONECT CLA 1 CAZ CONECT CAL 3 CAZ CBA H31 CONECT CBA 3 CAL CLB CAN CONECT CLB 1 CBA CONECT CAN 3 CBC CBA H32 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAO CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAK CONECT H9 1 CAJ CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAT CONECT H13 1 CAT CONECT H14 1 CAU CONECT H15 1 CAU CONECT H16 1 CBF CONECT H17 1 CAI CONECT H18 1 CAI CONECT H19 1 CAA CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CBH CONECT H23 1 CAS CONECT H24 1 CAS CONECT H25 1 CAP CONECT H26 1 CAP CONECT H27 1 CB CONECT H28 1 CB CONECT H29 1 CA CONECT H30 1 CAM CONECT H31 1 CAL CONECT H32 1 CAN END HET 3JP 69 HETNAM 3JP (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4- HETNAM 2 3JP dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1 HETNAM 3 3JP ]decan-2-one FORMUL 3JP C26 H32 Cl2 N2 O6 S1 RESIDUE 3JQ 71 CONECT CAB 4 OAY H1 H2 H3 CONECT OAY 2 CAB CBF CONECT CBF 3 OAY CAM CBE CONECT CAM 3 CBF CBD H4 CONECT CBE 3 CBF OAX CAK CONECT OAX 2 CBE CAA CONECT CAA 4 OAX H5 H6 H7 CONECT CAK 3 CBE CAJ H8 CONECT CAJ 3 CAK CBD H9 CONECT CBD 3 CAM CAJ OAZ CONECT OAZ 2 CBD CAR CONECT CAR 4 OAZ CAV H10 H11 CONECT CAV 4 CAR NBL H12 H13 CONECT NBL 3 CAV C CAU CONECT C 3 NBL O CA CONECT O 1 C CONECT CAU 4 NBL CBJ H14 H15 CONECT CBJ 4 CAU CBH CBK H16 CONECT CBH 4 CBJ OAG CAP H17 CONECT OAG 2 CBH H18 CONECT CAP 4 CBH OAF H19 H20 CONECT OAF 2 CAP H21 CONECT CBK 4 CBJ CAT N H22 CONECT CAT 4 CBK CAQ H23 H24 CONECT CAQ 4 CAT CB H25 H26 CONECT CB 4 CAQ CA H27 H28 CONECT CA 4 C CB N H29 CONECT N 3 CBK CA SBN CONECT SBN 4 N OAD OAE CBG CONECT OAD 1 SBN CONECT OAE 1 SBN CONECT CBG 3 SBN CAN CAO CONECT CAN 3 CBG CBB H30 CONECT CBB 3 CAN CLB CAL CONECT CLB 1 CBB CONECT CAL 3 CBB CBC H31 CONECT CBC 3 CAL CLA CAO CONECT CLA 1 CBC CONECT CAO 3 CBG CBC H32 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAM CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAK CONECT H9 1 CAJ CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAV CONECT H13 1 CAV CONECT H14 1 CAU CONECT H15 1 CAU CONECT H16 1 CBJ CONECT H17 1 CBH CONECT H18 1 OAG CONECT H19 1 CAP CONECT H20 1 CAP CONECT H21 1 OAF CONECT H22 1 CBK CONECT H23 1 CAT CONECT H24 1 CAT CONECT H25 1 CAQ CONECT H26 1 CAQ CONECT H27 1 CB CONECT H28 1 CB CONECT H29 1 CA CONECT H30 1 CAN CONECT H31 1 CAL CONECT H32 1 CAO END HET 3JQ 71 HETNAM 3JQ (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1, HETNAM 2 3JQ 2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,1 HETNAM 3 3JQ 0-diazabicyclo[4.3.1]decan-2-one FORMUL 3JQ C26 H32 Cl2 N2 O8 S1 RESIDUE 3JR 71 CONECT CAB 4 OAY H1 H2 H3 CONECT OAY 2 CAB CBF CONECT CBF 3 OAY CAM CBE CONECT CAM 3 CBF CBD H4 CONECT CBE 3 CBF OAX CAK CONECT OAX 2 CBE CAA CONECT CAA 4 OAX H5 H6 H7 CONECT CAK 3 CBE CAJ H8 CONECT CAJ 3 CAK CBD H9 CONECT CBD 3 CAM CAJ OAZ CONECT OAZ 2 CBD CAR CONECT CAR 4 OAZ CAV H10 H11 CONECT CAV 4 CAR NBL H12 H13 CONECT NBL 3 CAV C CAU CONECT C 3 NBL O CA CONECT O 1 C CONECT CAU 4 NBL CBJ H14 H15 CONECT CBJ 4 CAU CBH CBK H16 CONECT CBH 4 CBJ OAG CAP H17 CONECT OAG 2 CBH H18 CONECT CAP 4 CBH OAF H19 H20 CONECT OAF 2 CAP H21 CONECT CBK 4 CBJ CAT N H22 CONECT CAT 4 CBK CAQ H23 H24 CONECT CAQ 4 CAT CB H25 H26 CONECT CB 4 CAQ CA H27 H28 CONECT CA 4 C CB N H29 CONECT N 3 CBK CA SBN CONECT SBN 4 N OAD OAE CBG CONECT OAD 1 SBN CONECT OAE 1 SBN CONECT CBG 3 SBN CAN CAO CONECT CAN 3 CBG CBB H30 CONECT CBB 3 CAN CLA CAL CONECT CLA 1 CBB CONECT CAL 3 CBB CBC H31 CONECT CBC 3 CAL CLB CAO CONECT CLB 1 CBC CONECT CAO 3 CBG CBC H32 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAM CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAK CONECT H9 1 CAJ CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAV CONECT H13 1 CAV CONECT H14 1 CAU CONECT H15 1 CAU CONECT H16 1 CBJ CONECT H17 1 CBH CONECT H18 1 OAG CONECT H19 1 CAP CONECT H20 1 CAP CONECT H21 1 OAF CONECT H22 1 CBK CONECT H23 1 CAT CONECT H24 1 CAT CONECT H25 1 CAQ CONECT H26 1 CAQ CONECT H27 1 CB CONECT H28 1 CB CONECT H29 1 CA CONECT H30 1 CAN CONECT H31 1 CAL CONECT H32 1 CAO END HET 3JR 71 HETNAM 3JR (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1S)-1, HETNAM 2 3JR 2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,1 HETNAM 3 3JR 0-diazabicyclo[4.3.1]decan-2-one FORMUL 3JR C26 H32 Cl2 N2 O8 S1 RESIDUE 3JS 61 CONECT CAA 4 CAU H1 H2 H3 CONECT CAU 3 CAA OAC NBF CONECT OAC 1 CAU CONECT NBF 3 CAU CAP CBE CONECT CAP 4 NBF CBC H4 H5 CONECT CBC 4 CAP OAG CAO H6 CONECT OAG 2 CBC H7 CONECT CAO 4 CBC CBE H8 H9 CONECT CBE 4 NBF CAO CAW H10 CONECT CAW 3 CBE OAE N CONECT OAE 1 CAW CONECT N 3 CAW CD2 CA CONECT CD2 4 N CG H11 H12 CONECT CG 4 CD2 OD1 CB H13 CONECT OD1 2 CG H14 CONECT CB 4 CG CA H15 H16 CONECT CA 4 N CB C H17 CONECT C 3 CA O NAS CONECT O 1 C CONECT NAS 3 C CAM H18 CONECT CAM 4 NAS CAX H19 H20 CONECT CAX 3 CAM CAI CAH CONECT CAI 3 CAX CAK H21 CONECT CAK 3 CAI CAZ H22 CONECT CAH 3 CAX CAJ H23 CONECT CAJ 3 CAH CAZ H24 CONECT CAZ 3 CAK CAJ CBA CONECT CBA 3 CAZ SAT CAY CONECT SAT 2 CBA CAL CONECT CAL 3 SAT NAR H25 CONECT NAR 2 CAL CAY CONECT CAY 3 CBA NAR CAB CONECT CAB 4 CAY H26 H27 H28 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CBC CONECT H7 1 OAG CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CBE CONECT H11 1 CD2 CONECT H12 1 CD2 CONECT H13 1 CG CONECT H14 1 OD1 CONECT H15 1 CB CONECT H16 1 CB CONECT H17 1 CA CONECT H18 1 NAS CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAI CONECT H22 1 CAK CONECT H23 1 CAH CONECT H24 1 CAJ CONECT H25 1 CAL CONECT H26 1 CAB CONECT H27 1 CAB CONECT H28 1 CAB END HET 3JS 61 HETNAM 3JS (4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4 HETNAM 2 3JS -methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide FORMUL 3JS C23 H28 N4 O5 S1 RESIDUE 3JT 55 CONECT CAA 4 CBB H1 H2 H3 CONECT CBB 4 CAA CAB CAC CAN CONECT CAB 4 CBB H4 H5 H6 CONECT CAC 4 CBB H7 H8 H9 CONECT CAN 4 CBB CAT H10 H11 CONECT CAT 3 CAN OAD N CONECT OAD 1 CAT CONECT N 3 CAT CD2 CA CONECT CD2 4 N CG H12 H13 CONECT CG 4 CD2 OD1 CB H14 CONECT OD1 2 CG H15 CONECT CB 4 CG CA H16 H17 CONECT CA 4 N CB C H18 CONECT C 3 CA O NAR CONECT O 1 C CONECT NAR 3 C CAM H19 CONECT CAM 4 NAR CAV H20 H21 CONECT CAV 3 CAM CAH CAG CONECT CAH 3 CAV CAJ H22 CONECT CAJ 3 CAH CAW H23 CONECT CAG 3 CAV CAI H24 CONECT CAI 3 CAG CAW H25 CONECT CAW 3 CAJ CAI CAX CONECT CAX 3 CAW SAS CAL CONECT SAS 2 CAX CAK CONECT CAK 3 SAS NAQ H26 CONECT NAQ 2 CAK CAL CONECT CAL 3 CAX NAQ H27 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CD2 CONECT H13 1 CD2 CONECT H14 1 CG CONECT H15 1 OD1 CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 CA CONECT H19 1 NAR CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 CAH CONECT H23 1 CAJ CONECT H24 1 CAG CONECT H25 1 CAI CONECT H26 1 CAK CONECT H27 1 CAL END HET 3JT 55 HETNAM 3JT (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiaz HETNAM 2 3JT ol-5-yl)benzyl]-L-prolinamide FORMUL 3JT C21 H27 N3 O3 S1 RESIDUE 3JU 58 CONECT CAB 4 CBC H1 H2 H3 CONECT CBC 4 CAB CAC CAD CAN CONECT CAC 4 CBC H4 H5 H6 CONECT CAD 4 CBC H7 H8 H9 CONECT CAN 4 CBC CAT H10 H11 CONECT CAT 3 CAN OAE N CONECT OAE 1 CAT CONECT N 3 CAT CD2 CA CONECT CD2 4 N CG H12 H13 CONECT CG 4 CD2 OD1 CB H14 CONECT OD1 2 CG H15 CONECT CB 4 CG CA H16 H17 CONECT CA 4 N CB C H18 CONECT C 3 CA O NAR CONECT O 1 C CONECT NAR 3 C CAM H19 CONECT CAM 4 NAR CAV H20 H21 CONECT CAV 3 CAM CAI CAH CONECT CAI 3 CAV CAK H22 CONECT CAK 3 CAI CAX H23 CONECT CAH 3 CAV CAJ H24 CONECT CAJ 3 CAH CAX H25 CONECT CAX 3 CAK CAJ CAY CONECT CAY 3 CAX SAS CAW CONECT SAS 2 CAY CAL CONECT CAL 3 SAS NAQ H26 CONECT NAQ 2 CAL CAW CONECT CAW 3 CAY NAQ CAA CONECT CAA 4 CAW H27 H28 H29 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAD CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CD2 CONECT H13 1 CD2 CONECT H14 1 CG CONECT H15 1 OD1 CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 CA CONECT H19 1 NAR CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 CAI CONECT H23 1 CAK CONECT H24 1 CAH CONECT H25 1 CAJ CONECT H26 1 CAL CONECT H27 1 CAA CONECT H28 1 CAA CONECT H29 1 CAA END HET 3JU 58 HETNAM 3JU (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl- HETNAM 2 3JU 1,3-thiazol-5-yl)benzyl]-L-prolinamide FORMUL 3JU C22 H29 N3 O3 S1 RESIDUE 3JV 58 CONECT CAB 4 CBC H1 H2 H3 CONECT CBC 4 CAB CAC CAD CAN CONECT CAC 4 CBC H4 H5 H6 CONECT CAD 4 CBC H7 H8 H9 CONECT CAN 4 CBC CAT H10 H11 CONECT CAT 3 CAN OAE N CONECT OAE 1 CAT CONECT N 3 CAT CD2 CA CONECT CD2 4 N CG H12 H13 CONECT CG 4 CD2 OD1 CB H14 CONECT OD1 2 CG H15 CONECT CB 4 CG CA H16 H17 CONECT CA 4 N CB C H18 CONECT C 3 CA O NAR CONECT O 1 C CONECT NAR 3 C CAM H19 CONECT CAM 4 NAR CAW H20 H21 CONECT CAW 3 CAM CAL CAH CONECT CAL 3 CAW CAV H22 CONECT CAV 3 CAL CAA CAY CONECT CAA 4 CAV H23 H24 H25 CONECT CAH 3 CAW CAI H26 CONECT CAI 3 CAH CAY H27 CONECT CAY 3 CAV CAI CAX CONECT CAX 3 CAY SAS CAK CONECT SAS 2 CAX CAJ CONECT CAJ 3 SAS NAQ H28 CONECT NAQ 2 CAJ CAK CONECT CAK 3 CAX NAQ H29 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAD CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CD2 CONECT H13 1 CD2 CONECT H14 1 CG CONECT H15 1 OD1 CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 CA CONECT H19 1 NAR CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 CAL CONECT H23 1 CAA CONECT H24 1 CAA CONECT H25 1 CAA CONECT H26 1 CAH CONECT H27 1 CAI CONECT H28 1 CAJ CONECT H29 1 CAK END HET 3JV 58 HETNAM 3JV (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-( HETNAM 2 3JV 1,3-thiazol-5-yl)benzyl]-L-prolinamide FORMUL 3JV C22 H29 N3 O3 S1 RESIDUE 3JW 43 CONECT C4 3 C5 N3 CAM CONECT C5 3 C4 C6 CAR CONECT C6 3 C5 N1 NAT CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 CAB H1 H2 H3 CONECT CAB 4 CAA SAC H4 H5 CONECT SAC 4 CAB OAY OAZ NAD CONECT OAY 1 SAC CONECT OAZ 1 SAC CONECT NAD 3 SAC CAJ CAE CONECT CAJ 4 NAD CAF H6 H7 CONECT CAE 4 NAD CAF H8 H9 CONECT CAF 4 CAJ CAE CAG NAK CONECT CAG 4 CAF CAH H10 H11 CONECT CAH 2 CAG NAI CONECT NAI 1 CAH CONECT NAK 3 CAF CAL NAO CONECT CAL 3 NAK CAM H12 CONECT NAO 2 NAK CAN CONECT CAN 3 NAO CAM H13 CONECT CAM 3 C4 CAL CAN CONECT C2 3 N1 N3 H14 CONECT CAR 3 C5 CAS H15 CONECT CAS 3 CAR NAT H16 CONECT NAT 3 C6 CAS H17 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAE CONECT H9 1 CAE CONECT H10 1 CAG CONECT H11 1 CAG CONECT H12 1 CAL CONECT H13 1 CAN CONECT H14 1 C2 CONECT H15 1 CAR CONECT H16 1 CAS CONECT H17 1 NAT END HET 3JW 43 HETNAM 3JW Baricitinib FORMUL 3JW C16 H17 N7 O2 S1 RESIDUE 3JY 43 CONECT N21 3 C2 C22 H1 CONECT N6 3 C22 C7 C5 CONECT C2 3 N21 C3 O1 CONECT C22 3 N21 N6 O23 CONECT C7 4 N6 C20 C8 H2 CONECT C20 4 C7 C10 H3 H4 CONECT C10 4 C20 C9 O11 H5 CONECT C12 4 C13 O11 P16 H6 CONECT C13 3 C12 O14 O15 CONECT C9 4 C10 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C5 3 N6 C3 H11 CONECT C3 3 C2 C5 C4 CONECT C4 4 C3 H12 H13 H14 CONECT O1 1 C2 CONECT O11 2 C10 C12 CONECT O18 1 P16 CONECT O19 2 P16 H15 CONECT O17 2 P16 H16 CONECT O14 1 C13 CONECT O15 2 C13 C1 CONECT O23 1 C22 CONECT P16 4 C12 O18 O19 O17 CONECT H1 1 N21 CONECT H2 1 C7 CONECT H3 1 C20 CONECT H4 1 C20 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C5 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 O19 CONECT H16 1 O17 CONECT C1 4 O15 H17 H18 H19 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 C1 END HET 3JY 43 HETNAM 3JY [(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-d HETNAM 2 3JY ihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]ph HETNAM 3 3JY osphonic acid FORMUL 3JY C13 H19 N2 O8 P1 RESIDUE 3JZ 56 CONECT C35 4 N30 H35 H35A H35B CONECT C34 4 S31 H34 H34A H34B CONECT N2 2 C7 C3 CONECT C7 3 N2 C6 H7 CONECT C6 3 C7 C8 C5 CONECT C13 3 C20 C17 C12 CONECT C20 3 C13 N30 C1 CONECT C21 3 C22 C15 N25 CONECT C8 4 C6 F29 F28 F27 CONECT C18 3 C19 C17 H18 CONECT C16 3 C11 C15 H16 CONECT C19 3 C18 C1 H19 CONECT O33 1 S31 CONECT S31 4 C34 O33 O32 N30 CONECT O32 1 S31 CONECT N30 3 C35 C20 S31 CONECT C17 3 C13 C18 H17 CONECT C1 3 C20 C19 H1 CONECT C12 4 C13 N10 H12 H12A CONECT N10 3 C12 C5 HN10 CONECT C5 3 C6 N10 N4 CONECT F29 1 C8 CONECT F28 1 C8 CONECT F27 1 C8 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N9 CONECT N9 3 C3 C11 HN9 CONECT C11 3 C16 N9 C14 CONECT C14 3 C11 C22 H14 CONECT C22 3 C21 C14 C23 CONECT C23 4 C22 C24 H23 H23A CONECT C15 3 C21 C16 H15 CONECT N25 3 C21 C24 HN25 CONECT C24 3 C23 N25 O26 CONECT O26 1 C24 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H7 1 C7 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN10 1 N10 CONECT HN9 1 N9 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H15 1 C15 CONECT HN25 1 N25 END HET 3JZ 56 HETNAM 3JZ N-methyl-N-{2-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)am HETNAM 2 3JZ ino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]phe HETNAM 3 3JZ nyl}methanesulfonamide FORMUL 3JZ C22 H21 F3 N6 O3 S1 RESIDUE 3K1 27 CONECT O01 2 C02 H011 CONECT C02 3 O01 C03 C18 CONECT C03 3 C02 N04 H031 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 N17 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H071 CONECT C08 3 C07 C09 H081 CONECT C09 3 C08 C10 C12 CONECT C10 3 C09 C11 H101 CONECT C11 3 C06 C10 H111 CONECT C12 3 C09 N13 N16 CONECT N13 2 C12 N14 CONECT N14 2 N13 N15 CONECT N15 2 N14 N16 CONECT N16 3 C12 N15 H161 CONECT N17 3 C05 C18 H1 CONECT C18 3 C02 N17 O19 CONECT O19 1 C18 CONECT H011 1 O01 CONECT H031 1 C03 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H161 1 N16 CONECT H1 1 N17 END HET 3K1 27 HETNAM 3K1 5-hydroxy-2-[4-(1H-tetrazol-5-yl)phenyl]pyrimidin-4(3H) HETNAM 2 3K1 -one FORMUL 3K1 C11 H8 N6 O2 RESIDUE 3K4 14 CONECT C5 4 C7 C2 N6 H1 CONECT C7 4 C5 H2 H3 H4 CONECT O 1 C CONECT C 3 O C2 O1 CONECT C2 4 C5 C N6 H6 CONECT N6 3 C5 C2 H7 CONECT H1 1 C5 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H6 1 C2 CONECT H7 1 N6 CONECT O1 2 C H5 CONECT H5 1 O1 END HET 3K4 14 HETNAM 3K4 (2S,3S)-3-methylaziridine-2-carboxylic acid FORMUL 3K4 C4 H7 N1 O2 RESIDUE 3K5 109 CONECT C1 4 C2 C C5 H1 CONECT C2 4 C1 O H2 H3 CONECT C 4 C1 H4 H5 H6 CONECT O1 2 C5 C6 CONECT O2 1 C6 CONECT O15 1 C38 CONECT C38 3 O15 C39 O14 CONECT C39 4 C38 H7 H8 H9 CONECT O14 2 C38 C34 CONECT C34 4 O14 C33 C35 H10 CONECT C33 4 C34 O16 C32 H11 CONECT O16 2 C33 H12 CONECT C35 4 C34 O13 C36 H13 CONECT O13 2 C35 H14 CONECT C36 4 C35 C37 O12 H15 CONECT C37 4 C36 H16 H17 H18 CONECT O12 2 C36 C32 CONECT C32 4 C33 O12 O11 H19 CONECT O11 2 C32 C25 CONECT C25 4 O11 C26 C24 H20 CONECT C26 4 C25 O9 C27 H21 CONECT O9 2 C26 C30 CONECT C30 3 O9 C31 O10 CONECT C31 4 C30 H22 H23 H24 CONECT O10 1 C30 CONECT C27 4 C26 O8 C28 H25 CONECT O8 2 C27 H26 CONECT C28 4 C27 C29 O7 H27 CONECT C29 4 C28 H28 H29 H30 CONECT O7 2 C28 C24 CONECT C24 4 C25 O7 O6 H31 CONECT O6 2 C24 C23 CONECT C23 3 O6 O5 C20 CONECT O5 1 C23 CONECT C20 4 C23 C19 C21 H32 CONECT C19 4 C20 C18 H33 H34 CONECT C18 4 C19 C17 H35 H36 CONECT C21 4 C20 C22 H37 H38 CONECT C22 4 C21 C17 O4 H39 CONECT C17 4 C18 C22 C15 H40 CONECT C15 4 C17 O3 C16 C3 CONECT O3 2 C15 C16 CONECT C16 4 C15 O3 H41 H42 CONECT O4 2 C22 C3 CONECT C3 4 C15 O4 O C4 CONECT O 2 C2 C3 CONECT C4 4 C3 C5 H43 H44 CONECT C5 4 C1 O1 C4 H45 CONECT C6 3 O1 O2 C7 CONECT C7 3 C6 C8 H46 CONECT C8 3 C7 C9 H47 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H48 CONECT C13 3 C14 C12 H49 CONECT C12 3 C13 C11 H50 CONECT C11 3 C12 C10 H51 CONECT C10 3 C9 C11 H52 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C CONECT H5 1 C CONECT H6 1 C CONECT H7 1 C39 CONECT H8 1 C39 CONECT H9 1 C39 CONECT H10 1 C34 CONECT H11 1 C33 CONECT H12 1 O16 CONECT H13 1 C35 CONECT H14 1 O13 CONECT H15 1 C36 CONECT H16 1 C37 CONECT H17 1 C37 CONECT H18 1 C37 CONECT H19 1 C32 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C31 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 C27 CONECT H26 1 O8 CONECT H27 1 C28 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 C29 CONECT H31 1 C24 CONECT H32 1 C20 CONECT H33 1 C19 CONECT H34 1 C19 CONECT H35 1 C18 CONECT H36 1 C18 CONECT H37 1 C21 CONECT H38 1 C21 CONECT H39 1 C22 CONECT H40 1 C17 CONECT H41 1 C16 CONECT H42 1 C16 CONECT H43 1 C4 CONECT H44 1 C4 CONECT H45 1 C5 CONECT H46 1 C7 CONECT H47 1 C8 CONECT H48 1 C14 CONECT H49 1 C13 CONECT H50 1 C12 CONECT H51 1 C11 CONECT H52 1 C10 END HET 3K5 109 HETSYN 3K5 Phyllanthoside HETNAM 3K5 3-O-acetyl-2-O-(3-O-acetyl-6-deoxy-beta-D-glucopyranosy HETNAM 2 3K5 l)-6-deoxy-1-O-{[(2R,2'S,3a'R,4''S,5''R,6'S,7a'S)-5''-m HETNAM 3 3K5 ethyl-4''-{[(2E)-3-phenylprop-2-enoyl]oxy}decahydrodisp HETNAM 4 3K5 iro[oxirane-2,3'-[1]benzofuran-2',2''-pyran]-6'-yl]carb HETNAM 5 3K5 onyl}-beta-D-glucopyranose FORMUL 3K5 C40 H52 O17 RESIDUE 3K6 55 CONECT C1 4 C2 N3 C H1 CONECT C2 4 C1 N H2 H3 CONECT C3 3 C4 N1 H4 CONECT O1 1 S CONECT C11 4 N2 H5 H6 H7 CONECT C12 4 N2 H8 H9 H10 CONECT C13 3 C14 C4 N CONECT C14 4 C13 N3 H11 H12 CONECT C15 3 C16 C21 N3 CONECT C16 3 C15 C17 H13 CONECT C17 3 C16 N4 H14 CONECT C18 3 C21 N5 N4 CONECT C19 3 C20 N5 H15 CONECT C20 3 C19 C21 H16 CONECT C21 3 C15 C18 C20 CONECT S 4 O1 O N2 C8 CONECT O 1 S CONECT N2 3 C11 C12 S CONECT C8 3 S C7 C9 CONECT C7 3 C8 C6 H17 CONECT C6 3 C7 C5 H18 CONECT C9 3 C8 C10 H19 CONECT C10 3 C9 C5 H20 CONECT C5 3 C6 C10 C4 CONECT C4 3 C3 C13 C5 CONECT N1 2 C3 N CONECT N 3 C2 C13 N1 CONECT N3 3 C1 C14 C15 CONECT C 4 C1 H21 H22 H23 CONECT N5 3 C18 C19 H24 CONECT N4 2 C17 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C7 CONECT H18 1 C6 CONECT H19 1 C9 CONECT H20 1 C10 CONECT H21 1 C CONECT H22 1 C CONECT H23 1 C CONECT H24 1 N5 END HET 3K6 55 HETNAM 3K6 N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyrid HETNAM 2 3K6 in-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl] HETNAM 3 3K6 benzenesulfonamide FORMUL 3K6 C22 H24 N6 O2 S1 RESIDUE 3K8 55 CONECT O1 2 C19 C22 CONECT O2 2 C23 C18 CONECT C1 3 C2 C6 O CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C21 C4 CONECT C23 4 O2 H2 H3 H4 CONECT C18 3 O2 C17 C19 CONECT C17 3 C18 C16 H5 CONECT C19 3 O1 C18 C20 CONECT C22 4 O1 H6 H7 H8 CONECT C20 3 C19 C21 H9 CONECT C21 3 C3 C20 C16 CONECT C16 3 C17 C21 C8 CONECT C8 3 C16 C9 C7 CONECT C9 4 C8 C10 H10 H11 CONECT C10 4 C9 N C11 H12 CONECT N 3 C10 C14 C15 CONECT C14 4 N C13 H14 H15 CONECT C13 4 C14 C12 H16 H17 CONECT C12 4 C13 C11 H18 H19 CONECT C11 4 C10 C12 H20 H21 CONECT C15 4 N C7 H22 H23 CONECT C7 3 C8 C15 C4 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H24 CONECT C6 3 C1 C5 H25 CONECT O 2 C1 C CONECT C 4 O H26 H27 H28 CONECT H1 1 C2 CONECT H2 1 C23 CONECT H3 1 C23 CONECT H4 1 C23 CONECT H5 1 C17 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C20 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C15 CONECT H23 1 C15 CONECT H24 1 C5 CONECT H25 1 C6 CONECT H26 1 C CONECT H27 1 C CONECT H28 1 C END HET 3K8 55 HETSYN 3K8 Cryptopleurine HETNAM 3K8 (14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H HETNAM 2 3K8 -dibenzo[f,h]pyrido[1,2-b]isoquinoline FORMUL 3K8 C24 H27 N1 O3 RESIDUE 3K9 49 CONECT C12 3 C11 C13 H1 CONECT C11 3 C12 C10 H2 CONECT C13 3 C12 C14 H3 CONECT C10 3 C11 C9 H4 CONECT C14 3 C13 C9 H5 CONECT C26 3 C27 C20 H6 CONECT C27 3 C26 C17 H7 CONECT C23 3 C24 C22 H8 CONECT C5 3 C6 C4 H9 CONECT C19 3 C20 C18 H10 CONECT C24 3 C23 N25 H11 CONECT C6 3 C5 N7 H12 CONECT C22 3 C23 N21 H13 CONECT C9 3 C10 C14 N8 CONECT C20 3 C26 C19 N21 CONECT C17 3 C27 C18 N16 CONECT C18 3 C19 C17 F28 CONECT C4 3 C5 C3 N8 CONECT C29 3 C30 N16 H14 CONECT C3 3 C4 C2 N15 CONECT C30 3 C29 C2 O31 CONECT C2 3 C3 C30 O1 CONECT C32 4 O31 H15 H16 H17 CONECT N25 2 C24 N21 CONECT N7 2 C6 N8 CONECT N15 2 C3 N16 CONECT N21 3 C22 C20 N25 CONECT N8 3 C9 C4 N7 CONECT N16 3 C17 C29 N15 CONECT O1 1 C2 CONECT O31 2 C30 C32 CONECT F28 1 C18 CONECT H1 1 C12 CONECT H2 1 C11 CONECT H3 1 C13 CONECT H4 1 C10 CONECT H5 1 C14 CONECT H6 1 C26 CONECT H7 1 C27 CONECT H8 1 C23 CONECT H9 1 C5 CONECT H10 1 C19 CONECT H11 1 C24 CONECT H12 1 C6 CONECT H13 1 C22 CONECT H14 1 C29 CONECT H15 1 C32 CONECT H16 1 C32 CONECT H17 1 C32 END HET 3K9 49 HETNAM 3K9 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-p HETNAM 2 3K9 henyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one FORMUL 3K9 C23 H17 F1 N6 O2 RESIDUE 3KB 45 CONECT C26 3 C25 C27 H1 CONECT C25 3 C26 C24 H2 CONECT C27 3 C26 C28 H3 CONECT C14 3 C13 C15 H4 CONECT C13 3 C14 C8 H5 CONECT C24 3 C25 C23 H6 CONECT C28 3 C27 C23 H7 CONECT C15 3 C14 C6 H8 CONECT C19 3 C20 C18 H9 CONECT C7 3 C8 C6 H10 CONECT C20 3 C19 N21 H11 CONECT C8 3 C13 C7 C9 CONECT C23 3 C24 C28 N22 CONECT C6 3 C15 C7 N5 CONECT C18 3 C19 C17 N22 CONECT C4 3 C3 N5 H12 CONECT C17 3 C18 C29 N16 CONECT C3 3 C4 C29 O2 CONECT C29 3 C17 C3 O30 CONECT C1 4 O2 H13 H14 H15 CONECT C9 4 C8 F10 F11 F12 CONECT N21 2 C20 N22 CONECT N16 2 C17 N5 CONECT N22 3 C23 C18 N21 CONECT N5 3 C6 C4 N16 CONECT O30 1 C29 CONECT O2 2 C3 C1 CONECT F10 1 C9 CONECT F11 1 C9 CONECT F12 1 C9 CONECT H1 1 C26 CONECT H2 1 C25 CONECT H3 1 C27 CONECT H4 1 C14 CONECT H5 1 C13 CONECT H6 1 C24 CONECT H7 1 C28 CONECT H8 1 C15 CONECT H9 1 C19 CONECT H10 1 C7 CONECT H11 1 C20 CONECT H12 1 C4 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C1 END HET 3KB 45 HETNAM 3KB 5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluorom HETNAM 2 3KB ethyl)phenyl]pyridazin-4(1H)-one FORMUL 3KB C21 H15 F3 N4 O2 RESIDUE 3KC 37 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C8 CL7 CONECT C8 3 C6 C2 H8 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C17 3 C26 C16 C18 CONECT C21 3 C26 N20 N22 CONECT C24 3 N22 C25 H24 CONECT C26 3 C17 C21 C25 CONECT O1 2 C2 HO1 CONECT C2 3 C8 O1 C3 CONECT C3 3 C4 C2 H3 CONECT CL7 1 C6 CONECT C9 3 C5 N10 C25 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 C11 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C21 C19 CONECT N22 3 C21 C24 HN22 CONECT C25 3 C24 C26 C9 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H24 1 C24 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN22 1 N22 END HET 3KC 37 HETNAM 3KC 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phe HETNAM 2 3KC nol FORMUL 3KC C20 H12 Cl1 N3 O1 RESIDUE 3KD 38 CONECT C1 4 N C H1 H2 CONECT C2 4 C3 N H3 H4 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 O3 CONECT C6 3 C5 C7 O2 CONECT C7 3 C6 C8 H6 CONECT C8 3 C3 C7 C9 CONECT C9 4 C8 C10 C14 H7 CONECT C10 4 C9 C11 N H8 CONECT C11 3 C10 C12 C CONECT C12 3 C11 C13 H9 CONECT C13 4 C12 C14 O1 H10 CONECT C14 4 C9 C13 O H11 CONECT C15 4 O2 O3 H12 H13 CONECT O1 2 C13 H14 CONECT N 3 C1 C2 C10 CONECT C 4 C1 C11 H16 H17 CONECT O 2 C14 H18 CONECT O2 2 C6 C15 CONECT O3 2 C5 C15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 O1 CONECT H16 1 C CONECT H17 1 C CONECT H18 1 O END HET 3KD 38 HETNAM 3KD (1S,2S,12bS,12cS)-2,4,5,7,12b,12c-hexahydro-1H-[1,3]dio HETNAM 2 3KD xolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol FORMUL 3KD C16 H17 N1 O4 RESIDUE 3KE 54 CONECT C3 3 C22 C2 H3 CONECT C22 3 C3 C23 C5 CONECT C7 3 N2 C8 O3 CONECT N2 3 C7 C11 HN2 CONECT C11 4 N2 C20 H11 H11A CONECT C9 3 C12 C18 C24 CONECT C12 3 C9 C14 H12 CONECT C14 3 C12 C20 H14 CONECT C20 3 C11 C14 C16 CONECT C16 3 C20 C18 H16 CONECT C18 3 C9 C16 H18 CONECT C2 3 C3 C6 H2 CONECT C23 3 C22 C8 H23 CONECT C8 3 C7 C23 C6 CONECT C6 3 C2 C8 H6 CONECT O3 1 C7 CONECT C24 3 C9 O4 O5 CONECT O4 2 C24 HO4 CONECT O5 1 C24 CONECT N1 2 N5 C5 CONECT N5 3 N1 N3 C1 CONECT N3 2 N5 N4 CONECT N4 2 N3 C5 CONECT C5 3 C22 N1 N4 CONECT C1 4 N5 C4 H1 H1A CONECT C21 3 C15 C17 O1 CONECT C15 3 C21 C10 H15 CONECT C10 3 C15 C4 H10 CONECT C4 3 C1 C10 C19 CONECT C19 3 C4 C17 H19 CONECT C17 3 C21 C19 H17 CONECT O1 2 C21 C13 CONECT C13 4 O1 H13 H13A H13B CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H2 1 C2 CONECT H23 1 C23 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET 3KE 54 HETSYN 3KE 4-((3-(2-(4-methoxybenzyl)-2H-tetrazol-5-yl)benzamido)m HETSYN 2 3KE ethyl)benzoic acid HETNAM 3KE 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}ca HETNAM 2 3KE rbonyl)amino]methyl}benzoic acid FORMUL 3KE C24 H21 N5 O4 RESIDUE 3KF 35 CONECT C1 3 C2 C6 O CONECT C2 3 C1 C3 O1 CONECT C3 3 C2 C4 O6 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H1 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H2 CONECT C9 4 C8 C10 O5 H3 CONECT O1 2 C2 C CONECT O2 1 C13 CONECT C10 4 C9 C11 O4 H4 CONECT C11 4 C10 C12 O3 H5 CONECT C12 4 C7 C11 N H6 CONECT C13 3 C4 O2 N CONECT O3 2 C11 H7 CONECT O4 2 C10 H8 CONECT O5 2 C9 H9 CONECT O6 2 C3 H10 CONECT C 4 O1 O H11 H12 CONECT N 3 C12 C13 H13 CONECT O 2 C1 C CONECT H1 1 C6 CONECT H2 1 C8 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 O3 CONECT H8 1 O4 CONECT H9 1 O5 CONECT H10 1 O6 CONECT H11 1 C CONECT H12 1 C CONECT H13 1 N END HET 3KF 35 HETNAM 3KF (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro HETNAM 2 3KF [1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one FORMUL 3KF C14 H13 N1 O7 RESIDUE 3KG 41 CONECT C12 3 C11 C13 H1 CONECT C11 3 C12 C10 H2 CONECT C13 3 C12 C14 H3 CONECT C19 3 C20 C18 H4 CONECT C20 3 C19 C21 H5 CONECT C10 3 C11 C9 H6 CONECT C14 3 C13 C9 H7 CONECT C18 3 C19 C17 H8 CONECT C5 3 C6 C4 H9 CONECT C26 3 C21 C17 H10 CONECT C6 3 C5 N7 H11 CONECT C21 3 C20 C26 C22 CONECT C9 3 C10 C14 N8 CONECT C17 3 C18 C26 N16 CONECT C4 3 C5 C3 N8 CONECT C28 3 C27 C2 H12 CONECT C27 3 C28 N16 H13 CONECT C3 3 C4 C2 N15 CONECT C2 3 C28 C3 O1 CONECT C22 4 C21 F23 F24 F25 CONECT N7 2 C6 N8 CONECT N15 2 C3 N16 CONECT N8 3 C9 C4 N7 CONECT N16 3 C17 C27 N15 CONECT O1 1 C2 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT H1 1 C12 CONECT H2 1 C11 CONECT H3 1 C13 CONECT H4 1 C19 CONECT H5 1 C20 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C18 CONECT H9 1 C5 CONECT H10 1 C26 CONECT H11 1 C6 CONECT H12 1 C28 CONECT H13 1 C27 END HET 3KG 41 HETNAM 3KG 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phen HETNAM 2 3KG yl]pyridazin-4(1H)-one FORMUL 3KG C20 H13 F3 N4 O1 RESIDUE 3KJ 30 CONECT OA1 2 C H1 CONECT C 3 OA1 OA2 CA CONECT OA2 1 C CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG NE H10 H11 CONECT NE 3 CD CZ H12 CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ H13 CONECT NH2 3 CZ C1 OH CONECT C1 4 NH2 H15 H16 H17 CONECT OH 2 NH2 H18 CONECT H1 1 OA1 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 NE CONECT H13 1 NH1 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 OH END HET 3KJ 30 HETNAM 3KJ N~5~-(N-hydroxy-N-methylcarbamimidoyl)-L-ornithine FORMUL 3KJ C7 H16 N4 O3 RESIDUE 3KK 96 CONECT C4 4 C3 H1 H2 H3 CONECT C3 4 C4 C2 O3 C1 CONECT C2 4 C3 H4 H5 H6 CONECT O3 2 C3 H7 CONECT C1 3 C3 O1 S1P CONECT O1 1 C1 CONECT S1P 2 C1 C2P CONECT C2P 4 S1P C3P H8 H9 CONECT C3P 4 C2P N4P H10 H11 CONECT N4P 3 C3P C5P H12 CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6P 4 C5P C7P H13 H14 CONECT C7P 4 C6P N8P H15 H16 CONECT N8P 3 C7P C9P H17 CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP H18 CONECT OAP 2 CAP H19 CONECT CBP 4 CAP CDP CEP CCP CONECT CDP 4 CBP H20 H21 H22 CONECT CEP 4 CBP H23 H24 H25 CONECT CCP 4 CBP O6A H26 H27 CONECT O6A 2 CCP P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 2 P2A H28 CONECT O5A 1 P2A CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5B CONECT O1A 1 P1A CONECT O2A 2 P1A H29 CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H30 H31 CONECT C4B 4 C5B O4B C3B H32 CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H33 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O8A O7A O9A CONECT O8A 1 P3B CONECT O7A 2 P3B H34 CONECT O9A 2 P3B H35 CONECT C2B 4 C3B O2B C1B H36 CONECT O2B 2 C2B H37 CONECT C1B 4 O4B C2B N9A H38 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H39 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H40 CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A H41 H42 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 O3 CONECT H8 1 C2P CONECT H9 1 C2P CONECT H10 1 C3P CONECT H11 1 C3P CONECT H12 1 N4P CONECT H13 1 C6P CONECT H14 1 C6P CONECT H15 1 C7P CONECT H16 1 C7P CONECT H17 1 N8P CONECT H18 1 CAP CONECT H19 1 OAP CONECT H20 1 CDP CONECT H21 1 CDP CONECT H22 1 CDP CONECT H23 1 CEP CONECT H24 1 CEP CONECT H25 1 CEP CONECT H26 1 CCP CONECT H27 1 CCP CONECT H28 1 O4A CONECT H29 1 O2A CONECT H30 1 C5B CONECT H31 1 C5B CONECT H32 1 C4B CONECT H33 1 C3B CONECT H34 1 O7A CONECT H35 1 O9A CONECT H36 1 C2B CONECT H37 1 O2B CONECT H38 1 C1B CONECT H39 1 C8A CONECT H40 1 C2A CONECT H41 1 N6A CONECT H42 1 N6A END HET 3KK 96 HETSYN 3KK 2-Hydroxyisobutyryl-Coenzyme A HETNAM 3KK S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl HETNAM 2 3KK )-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9 HETNAM 3 3KK -trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6- HETNAM 4 3KK trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta HETNAM 5 3KK decan-17-yl} 2-hydroxy-2-methylpropanethioate FORMUL 3KK C25 H42 N7 O18 P3 S1 RESIDUE 3KL 65 CONECT C2 4 C3 C1 H1 H2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H3 H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H6 H7 CONECT C1 4 C2 C10 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 C14 H12 CONECT C9 4 C8 C10 C11 H13 CONECT C10 4 C5 C1 C9 C19 CONECT C11 4 C9 C12 H14 H15 CONECT C12 4 C11 C13 H16 H17 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H18 CONECT C15 4 C14 C16 H19 H20 CONECT C16 4 C15 C17 H21 H22 CONECT C17 4 C13 C16 C20 H23 CONECT C18 4 C13 H24 H25 H26 CONECT C19 4 C10 H27 H28 H29 CONECT C20 4 C17 C21 C22 H30 CONECT C21 4 C20 H31 H32 H33 CONECT C22 4 C20 C23 H34 H35 CONECT C23 4 C22 C24 H36 H37 CONECT C24 3 C23 OT1 OT2 CONECT OT1 2 C24 H38 CONECT OT2 1 C24 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C19 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 C20 CONECT H31 1 C21 CONECT H32 1 C21 CONECT H33 1 C21 CONECT H34 1 C22 CONECT H35 1 C22 CONECT H36 1 C23 CONECT H37 1 C23 CONECT H38 1 OT1 END HET 3KL 65 HETSYN 3KL 3-keto-lithocholic acid HETNAM 3KL (5beta,9beta)-3-oxocholan-24-oic acid FORMUL 3KL C24 H38 O3 RESIDUE 3KM 70 CONECT N1 3 S1 C11 H1 CONECT N3 2 C25 H2 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C1 H3 CONECT C7 3 C4 C8 H4 CONECT C8 3 C7 C9 H5 CONECT C10 3 C5 C9 H6 CONECT C13 4 O1 C11 H7 H8 CONECT C15 4 N2 C16 H9 H10 CONECT C17 4 C26 C16 C18 H11 CONECT C20 3 C21 C14 H12 CONECT C21 3 C20 C22 C25 CONECT C22 3 C21 C23 H13 CONECT C24 3 C14 C23 H14 CONECT C26 4 C17 C27 H15 H16 CONECT C1 3 C6 C2 H17 CONECT O1 2 C13 C14 CONECT S1 4 N1 O3 O4 C9 CONECT C2 3 C1 C3 H18 CONECT N2 3 C15 C12 C19 CONECT O2 1 C12 CONECT C3 3 C4 C2 H19 CONECT O3 1 S1 CONECT N4 3 C25 H20 H21 CONECT O4 1 S1 CONECT N5 3 C27 H22 H23 CONECT C9 3 C8 C10 S1 CONECT C11 4 N1 C13 C12 H25 CONECT C12 3 N2 O2 C11 CONECT C14 3 C20 C24 O1 CONECT C16 4 C15 C17 H26 H27 CONECT C18 4 C17 C19 H28 H29 CONECT C19 4 N2 C18 H30 H31 CONECT C23 3 C22 C24 H32 CONECT C25 3 N3 C21 N4 CONECT C27 4 C26 N5 H33 H34 CONECT H1 1 N1 CONECT H2 1 N3 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C1 CONECT H18 1 C2 CONECT H19 1 C3 CONECT H20 1 N4 CONECT H21 1 N4 CONECT H22 1 N5 CONECT H23 1 N5 CONECT H25 1 C11 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C18 CONECT H29 1 C18 CONECT H30 1 C19 CONECT H31 1 C19 CONECT H32 1 C23 CONECT H33 1 C27 CONECT H34 1 C27 END HET 3KM 70 HETNAM 3KM 3-({(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[(naphtha HETNAM 2 3KM len-2-ylsulfonyl)amino]-3-oxopropyl}oxy)benzenecarboxim HETNAM 3 3KM idamide FORMUL 3KM C27 H33 N5 O4 S1 RESIDUE 3KO 70 CONECT C2 3 N1 N5 N8 CONECT C3 3 C4 N1 O11 CONECT C4 4 C3 C9 C12 N5 CONECT C7 3 C13 N6 O15 CONECT N1 3 C2 C3 C17 CONECT C9 4 C4 C16 H1 H2 CONECT C13 4 C7 C20 H3 H4 CONECT C10 4 C16 N6 H5 H6 CONECT C12 4 C4 C19 H7 H8 CONECT C27 4 C30 C24 H9 H10 CONECT C28 4 C29 C23 H11 H12 CONECT C29 4 C28 C22 H13 H14 CONECT C30 4 C27 C26 H15 H16 CONECT C26 4 C30 C25 H17 H18 CONECT C25 4 C26 C21 H19 H20 CONECT C24 4 C27 C21 H21 H22 CONECT C23 4 C28 C20 H23 H24 CONECT C22 4 C29 C20 H25 H26 CONECT C14 4 C18 N6 H27 H28 CONECT C16 4 C9 C10 C18 H29 CONECT C17 4 N1 H30 H31 H32 CONECT C18 4 C14 C16 H33 H34 CONECT C19 4 C12 C21 H35 H36 CONECT C20 4 C13 C23 C22 H37 CONECT C21 4 C25 C24 C19 H38 CONECT N5 3 C2 C4 H41 CONECT N6 3 C7 C10 C14 CONECT N8 2 C2 H39 CONECT O11 1 C3 CONECT O15 1 C7 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C27 CONECT H10 1 C27 CONECT H11 1 C28 CONECT H12 1 C28 CONECT H13 1 C29 CONECT H14 1 C29 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C17 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C19 CONECT H36 1 C19 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 N8 CONECT H41 1 N5 END HET 3KO 70 HETNAM 3KO (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylac HETNAM 2 3KO etyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolid HETNAM 3 3KO in-4-one FORMUL 3KO C24 H40 N4 O2 RESIDUE 3KP 11 CONECT CL 1 C1 CONECT C1 4 CL C2 C3 H1 CONECT CL1 1 C3 CONECT C2 4 C1 CL2 H2 H2A CONECT CL2 1 C2 CONECT C3 4 C1 CL1 H3 H3A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 END HET 3KP 11 HETNAM 3KP 1,2,3-trichloropropane FORMUL 3KP C3 H5 Cl3 RESIDUE 3KQ 55 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 CL8 CONECT C3 3 C2 N4 H1 CONECT C5 3 C6 N4 H2 CONECT C6 3 C1 C5 CL7 CONECT O25 1 C24 CONECT C24 3 O25 N26 C23 CONECT N26 3 C24 C27 H3 CONECT C27 4 N26 C28 H4 H5 CONECT C28 3 C27 C33 C29 CONECT C33 3 C28 C32 H6 CONECT C32 3 C33 C31 H7 CONECT C31 3 C32 C30 H8 CONECT C30 3 C31 C29 H9 CONECT C29 3 C28 C30 H10 CONECT C23 4 C24 O22 H11 H12 CONECT O22 2 C23 C17 CONECT C17 3 O22 C16 C12 CONECT C16 3 C17 O20 C15 CONECT O20 2 C16 C21 CONECT C21 4 O20 H13 H14 H15 CONECT C15 3 C16 O18 C14 CONECT O18 2 C15 C19 CONECT C19 4 O18 H16 H17 H18 CONECT C14 3 C15 C13 H19 CONECT C13 3 C14 C12 H20 CONECT C12 3 C17 C13 C10 CONECT C10 3 C12 O11 C9 CONECT O11 1 C10 CONECT C9 4 C1 C10 H21 H22 CONECT CL7 1 C6 CONECT N4 2 C3 C5 CONECT CL8 1 C2 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 N26 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C33 CONECT H7 1 C32 CONECT H8 1 C31 CONECT H9 1 C30 CONECT H10 1 C29 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C14 CONECT H20 1 C13 CONECT H21 1 C9 CONECT H22 1 C9 END HET 3KQ 55 HETNAM 3KQ N-benzyl-2-{6-[(3,5-dichloropyridin-4-yl)acetyl]-2,3-di HETNAM 2 3KQ methoxyphenoxy}acetamide FORMUL 3KQ C24 H22 Cl2 N2 O5 RESIDUE 3KR 58 CONECT S1 4 C2 C8 O12 O13 CONECT C2 3 S1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O24 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 S1 C9 C15 C19 CONECT C9 3 C8 N10 O14 CONECT N10 2 C9 O11 CONECT O11 1 N10 CONECT O12 1 S1 CONECT O13 1 S1 CONECT O14 1 C9 CONECT C15 4 C8 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C18 C20 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C8 C18 H19 H19A CONECT C20 4 N17 C21 H20 H20A CONECT C21 4 C20 O22 H21 H21A CONECT O22 2 C21 C23 CONECT C23 4 O22 H23 H23A H23B CONECT O24 2 C5 C25 CONECT C25 3 O24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 O31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O31 2 C28 C32 CONECT C32 4 O31 F33 F34 F35 CONECT F33 1 C32 CONECT F34 1 C32 CONECT F35 1 C32 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 END HET 3KR 58 HETNAM 3KR 1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phe HETNAM 2 3KR noxy]phenyl}sulfonyl)piperidine-4-carboxamide FORMUL 3KR C22 H23 F3 N2 O7 S1 RESIDUE 3KS 58 CONECT C15 3 O8 C16 N3 CONECT O8 1 C15 CONECT C16 4 C15 H161 H162 H163 CONECT N3 3 C15 C1 H31 CONECT C1 4 N3 C2 C H11 CONECT C2 3 C1 O7 N CONECT O7 1 C2 CONECT C 4 C1 HC1 HC2 HC3 CONECT N 3 C2 C3 HN1 CONECT C3 4 N C4 C5 H32 CONECT C4 3 C3 O1 O CONECT O1 1 C4 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 O6 N1 CONECT O6 1 C7 CONECT O 2 C4 H1 CONECT C9 3 C8 O3 O2 CONECT C8 4 C9 C10 N1 H81 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 N2 H131 CONECT C14 3 C13 O5 O4 CONECT O3 1 C9 CONECT O2 2 C9 H2 CONECT O5 1 C14 CONECT O4 2 C14 H4 CONECT N1 3 C7 C8 H12 CONECT N2 3 C13 H21 H22 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H31 1 N3 CONECT H11 1 C1 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT HN1 1 N CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1 1 O CONECT H81 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H2 1 O2 CONECT H4 1 O4 CONECT H12 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET 3KS 58 HETNAM 3KS N-acetyl-L-alanyl-N-[(1S,5R)-5-amino-1,5-dicarboxypenty HETNAM 2 3KS l]-D-glutamine FORMUL 3KS C17 H28 N4 O9 RESIDUE 3KT 71 CONECT C12 4 N10 C14 C19 H1 CONECT C13 4 C7 C14 C20 H2 CONECT C3 3 C4 N2 O8 CONECT C1 3 N2 N5 N6 CONECT C4 4 C3 C7 C9 N6 CONECT C7 4 C13 C4 H3 H4 CONECT N2 3 C3 C1 C11 CONECT C9 4 C4 C15 H5 H6 CONECT C11 4 N2 H7 H8 H9 CONECT N5 2 C1 H10 CONECT N6 3 C1 C4 H11 CONECT O8 1 C3 CONECT N10 3 C12 C16 H12 CONECT C14 4 C12 C13 H14 H15 CONECT C15 4 C9 C17 H16 H17 CONECT C16 4 N10 C21 C22 H18 CONECT C17 4 C15 C23 C24 H19 CONECT C18 4 C19 C20 H20 H21 CONECT C19 4 C12 C18 H22 H23 CONECT C20 4 C13 C18 H24 H25 CONECT C21 4 C16 C26 H26 H27 CONECT C22 4 C16 C27 H28 H29 CONECT C23 4 C17 C28 H30 H31 CONECT C24 4 C17 C25 H32 H33 CONECT C25 4 C24 C29 H34 H35 CONECT C26 4 C21 C27 H36 H13 CONECT C27 4 C22 C26 H37 H42 CONECT C28 4 C23 C29 H38 H39 CONECT C29 4 C25 C28 H40 H41 CONECT H1 1 C12 CONECT H2 1 C13 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 N5 CONECT H12 1 N10 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C21 CONECT H28 1 C22 CONECT H29 1 C22 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 C24 CONECT H33 1 C24 CONECT H34 1 C25 CONECT H35 1 C25 CONECT H36 1 C26 CONECT H37 1 C27 CONECT H38 1 C28 CONECT H39 1 C28 CONECT H40 1 C29 CONECT H41 1 C29 CONECT H11 1 N6 CONECT H13 1 C26 CONECT H42 1 C27 END HET 3KT 71 HETNAM 3KT (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopenty HETNAM 2 3KT lamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin- HETNAM 3 3KT 4-one FORMUL 3KT C24 H42 N4 O1 RESIDUE 3KU 69 CONECT C1 3 C2 N5 O6 CONECT C2 4 C1 N3 C7 C24 CONECT N3 3 C2 C4 H38 CONECT C4 3 N3 N5 N21 CONECT N5 3 C1 C4 C25 CONECT O6 1 C1 CONECT C7 4 C2 C9 H1 H2 CONECT C8 4 C11 C15 C24 H3 CONECT C9 4 C7 C10 H4 H5 CONECT C10 4 C9 C16 C20 H6 CONECT C11 4 C8 C12 H7 H8 CONECT C12 4 C11 C13 N22 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 H12 H13 CONECT C15 4 C8 C14 H14 H15 CONECT C16 4 C10 C17 H16 H17 CONECT C17 4 C16 C18 H18 H19 CONECT C18 4 C17 C19 H20 H21 CONECT C19 4 C18 C20 H22 H23 CONECT C20 4 C10 C19 H24 H25 CONECT N21 2 C4 H26 CONECT N22 3 C12 C23 H28 CONECT C23 3 N22 O26 C27 CONECT C24 4 C2 C8 H29 H30 CONECT C25 4 N5 H31 H32 H33 CONECT O26 1 C23 CONECT C27 3 C23 C28 C30 CONECT C28 3 C27 C29 H34 CONECT C29 3 C28 N32 H35 CONECT C30 3 C27 C31 H36 CONECT C31 3 C30 N32 H37 CONECT N32 2 C29 C31 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 N21 CONECT H28 1 N22 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C25 CONECT H34 1 C28 CONECT H35 1 C29 CONECT H36 1 C30 CONECT H37 1 C31 CONECT H38 1 N3 END HET 3KU 69 HETNAM 3KU N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1- HETNAM 2 3KU methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridin HETNAM 3 3KU e-4-carboxamide FORMUL 3KU C25 H37 N5 O2 RESIDUE 3KV 50 CONECT C4 4 C5 C3 H1 H2 CONECT C5 3 C4 C6 C18 CONECT C6 3 C5 C7 C1 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 C9 H6 CONECT C10 3 C11 C9 H7 CONECT C13 3 C20 C14 C12 CONECT C15 3 O1 O2 C14 CONECT C17 4 C1 H8 H9 H10 CONECT C20 4 C13 H11 H12 H13 CONECT O1 2 C15 H14 CONECT O2 1 C15 CONECT C14 3 C13 C15 H15 CONECT C12 3 C13 C11 H16 CONECT C11 3 C10 C12 H18 CONECT C9 3 C8 C10 C19 CONECT C19 4 C9 H20 H21 H22 CONECT C18 4 C5 H23 H24 H25 CONECT C3 4 C4 C2 H26 H27 CONECT C2 4 C3 C1 H28 H29 CONECT C1 4 C6 C17 C2 C16 CONECT C16 4 C1 H30 H31 H32 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 O1 CONECT H15 1 C14 CONECT H16 1 C12 CONECT H18 1 C11 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C3 CONECT H27 1 C3 CONECT H28 1 C2 CONECT H29 1 C2 CONECT H30 1 C16 CONECT H31 1 C16 CONECT H32 1 C16 END HET 3KV 50 HETSYN 3KV trans Retinoic acid HETNAM 3KV retinoic acid FORMUL 3KV C20 H28 O2 RESIDUE 3KW 73 CONECT C1 3 C2 N5 O6 CONECT C2 4 C1 N3 C7 C23 CONECT N3 3 C2 C4 H40 CONECT C4 3 N3 N5 N21 CONECT N5 3 C1 C4 C24 CONECT O6 1 C1 CONECT C7 4 C2 C9 H1 H2 CONECT C8 4 C11 C15 C23 H3 CONECT C9 4 C7 C10 H4 H5 CONECT C10 4 C9 C16 C20 H6 CONECT C11 4 C8 C12 H7 H8 CONECT C12 4 C11 C13 N22 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 H12 H13 CONECT C15 4 C8 C14 H14 H15 CONECT C16 4 C10 C17 H16 H17 CONECT C17 4 C16 C18 H18 H19 CONECT C18 4 C17 C19 H20 H21 CONECT C19 4 C18 C20 H22 H23 CONECT C20 4 C10 C19 H24 H25 CONECT N21 2 C4 H26 CONECT N22 3 C12 C25 H28 CONECT C23 4 C2 C8 H29 H30 CONECT C24 4 N5 H31 H32 H33 CONECT C25 3 N22 C26 N28 CONECT C26 3 C25 C27 H34 CONECT C27 3 C26 C30 H35 CONECT N28 2 C25 C29 CONECT C29 3 N28 C30 C34 CONECT C30 3 C27 C29 C31 CONECT C31 3 C30 C32 H36 CONECT C32 3 C31 C33 H37 CONECT C33 3 C32 C34 H38 CONECT C34 3 C29 C33 H39 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 N21 CONECT H28 1 N22 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C24 CONECT H32 1 C24 CONECT H33 1 C24 CONECT H34 1 C26 CONECT H35 1 C27 CONECT H36 1 C31 CONECT H37 1 C32 CONECT H38 1 C33 CONECT H39 1 C34 CONECT H40 1 N3 END HET 3KW 73 HETNAM 3KW (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S, HETNAM 2 3KW 3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidi HETNAM 3 3KW n-4-one FORMUL 3KW C28 H39 N5 O1 RESIDUE 3KX 42 CONECT O 1 C CONECT C 3 O C11 N CONECT C11 3 C C12 C10 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H1 CONECT C16 3 C17 C15 H2 CONECT C15 3 C16 C14 H3 CONECT C14 3 C15 C13 H4 CONECT C13 3 C12 C14 H5 CONECT C10 3 C11 O1 C9 CONECT O1 2 C10 H6 CONECT C9 3 C10 C1 H7 CONECT C1 3 C9 N C2 CONECT N 3 C C1 H8 CONECT C2 4 C1 C3 H9 H10 CONECT C3 4 C2 C8 C4 H11 CONECT C8 4 C3 C7 H12 H13 CONECT C7 4 C8 C6 H14 H15 CONECT C6 4 C7 C5 H16 H17 CONECT C5 4 C6 C4 H18 H19 CONECT C4 4 C3 C5 H20 H21 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 C13 CONECT H6 1 O1 CONECT H7 1 C9 CONECT H8 1 N CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C5 CONECT H19 1 C5 CONECT H20 1 C4 CONECT H21 1 C4 END HET 3KX 42 HETNAM 3KX 6-(cyclohexylmethyl)-4-hydroxy-3-phenylpyridin-2(1H)-on HETNAM 2 3KX e FORMUL 3KX C18 H21 N1 O2 RESIDUE 3KY 48 CONECT O1 1 C19 CONECT C19 3 O1 C12 N CONECT C12 3 C19 C13 C CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H1 CONECT C17 3 C18 C16 H2 CONECT C16 3 C17 C15 H3 CONECT C15 3 C16 C14 H4 CONECT C14 3 C13 C15 H5 CONECT C 3 C12 O C1 CONECT O 2 C H6 CONECT N 3 C19 C2 H7 CONECT C2 3 N C1 C3 CONECT C1 3 C C2 H8 CONECT C3 4 C2 C4 H9 H10 CONECT C4 4 C3 C11 C5 H11 CONECT C11 4 C4 C10 H12 H13 CONECT C10 4 C11 C7 H14 H15 CONECT C7 4 C10 C9 C8 C6 CONECT C9 4 C7 H16 H17 H18 CONECT C8 4 C7 H19 H20 H21 CONECT C6 4 C7 C5 H22 H23 CONECT C5 4 C4 C6 H24 H25 CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C14 CONECT H6 1 O CONECT H7 1 N CONECT H8 1 C1 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C4 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C8 CONECT H20 1 C8 CONECT H21 1 C8 CONECT H22 1 C6 CONECT H23 1 C6 CONECT H24 1 C5 CONECT H25 1 C5 END HET 3KY 48 HETNAM 3KY 6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpy HETNAM 2 3KY ridin-2(1H)-one FORMUL 3KY C20 H25 N1 O2 RESIDUE 3KZ 58 CONECT C26 3 C27 C25 H1 CONECT C27 3 C26 C28 H2 CONECT C25 3 C26 C24 H3 CONECT C28 3 C27 C29 H4 CONECT C3 3 C2 C6 H5 CONECT C4 3 C1 C5 H6 CONECT C24 3 C25 C2 C29 CONECT C2 3 C3 C24 C1 CONECT C1 3 C4 C2 C12 CONECT C5 3 C4 C6 N10 CONECT C6 3 C3 C5 O7 CONECT C29 3 C28 C24 F30 CONECT C9 3 C8 N10 N11 CONECT C14 3 C13 N16 O15 CONECT C8 4 C9 O7 H7 H8 CONECT C22 4 C21 C12 H9 H10 CONECT C21 4 C22 N20 H11 H12 CONECT C19 4 C18 N20 H13 H14 CONECT C12 4 C1 C22 C18 H15 CONECT C13 4 C14 C17 N10 H16 CONECT C18 4 C19 C12 C23 H17 CONECT C17 4 C13 H18 H19 H20 CONECT C23 4 C18 H21 H22 H23 CONECT C31 4 N20 H24 H25 H26 CONECT N16 3 C14 N11 H27 CONECT N10 3 C5 C9 C13 CONECT N11 2 C9 N16 CONECT N20 3 C21 C19 C31 CONECT O15 1 C14 CONECT O7 2 C6 C8 CONECT F30 1 C29 CONECT H1 1 C26 CONECT H2 1 C27 CONECT H3 1 C25 CONECT H4 1 C28 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C18 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 N16 END HET 3KZ 58 HETNAM 3KZ (1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro HETNAM 2 3KZ phenyl)-1-methyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4] HETNAM 3 3KZ benzoxazin-2(1H)-one FORMUL 3KZ C24 H27 F1 N4 O2 RESIDUE 3L0 57 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 C6 CONECT C3 4 N2 C4 H5 H6 CONECT C4 4 C3 C5 C6 N7 CONECT C5 4 C4 H7 H8 H9 CONECT C6 4 N2 C4 H10 H11 CONECT N7 3 C4 C8 C9 CONECT C8 4 N7 H12 H13 H14 CONECT C9 3 N7 C10 C25 CONECT C10 3 C9 C11 H15 CONECT C11 3 C10 N12 C23 CONECT N12 3 C11 C13 C20 CONECT C13 4 N12 C15 C16 H16 CONECT C15 4 C13 H17 H18 H19 CONECT C16 3 C13 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 N19 H20 CONECT N19 2 N18 C20 CONECT C20 3 N12 N19 C21 CONECT C21 4 C20 O22 H21 H22 CONECT O22 2 C21 C23 CONECT C23 3 C11 O22 C24 CONECT C24 3 C23 C25 H23 CONECT C25 3 C9 C24 C26 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H24 CONECT C28 3 C27 C29 H25 CONECT C29 3 C28 C30 H26 CONECT C30 3 C29 C31 H27 CONECT C31 3 C26 C30 H28 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C10 CONECT H16 1 C13 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 N18 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C24 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C31 END HET 3L0 57 HETSYN 3L0 (6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-met HETSYN 2 3L0 hyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthr HETSYN 3 3L0 en-3-one) HETNAM 3L0 (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-met HETNAM 2 3L0 hyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benz HETNAM 3 3L0 oxazin-2(1H)-one FORMUL 3L0 C23 H27 N5 O2 RESIDUE 3L1 31 CONECT N6 3 C6 HN6 HN6A CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET 3L1 31 HETSYN 3L1 L-2'-deoxyadenosine HETNAM 3L1 (2S,3R,5S)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydr HETNAM 2 3L1 oxymethyl)furan-3-ol FORMUL 3L1 C10 H13 N5 O3 RESIDUE 3L2 70 CONECT O 2 C4 C3 CONECT C1 4 C24 C C2 H1 CONECT O6 1 C23 CONECT C23 3 O6 C24 O5 CONECT C24 4 C1 C23 O7 H2 CONECT O7 2 C24 H3 CONECT C 4 C1 H4 H5 H6 CONECT O5 2 C23 C22 CONECT C22 4 O5 C15 H7 H8 CONECT C15 4 C22 C20 C16 C14 CONECT C20 4 C15 C19 O4 H9 CONECT C19 3 C20 C18 H10 CONECT C18 3 C19 C21 C17 CONECT C21 4 C18 H11 H12 H13 CONECT C17 4 C18 C16 H14 H15 CONECT C16 4 C15 C17 H16 H17 CONECT O4 2 C20 C12 CONECT C12 4 O4 C11 C13 H18 CONECT C11 4 C12 C10 H19 H20 CONECT C14 4 C15 C25 C13 C10 CONECT C25 4 C14 H21 H22 H23 CONECT C13 4 C12 C14 O8 C26 CONECT O8 2 C13 C26 CONECT C26 4 C13 O8 H24 H25 CONECT C10 4 C11 C14 O3 H26 CONECT O3 2 C10 C9 CONECT C9 3 O3 O2 C8 CONECT O2 1 C9 CONECT C8 3 C9 C7 H27 CONECT C7 3 C8 C6 H28 CONECT C6 3 C7 C5 H29 CONECT C5 3 C6 C4 H30 CONECT C4 3 O C5 O1 CONECT O1 1 C4 CONECT C3 4 O C2 H31 H32 CONECT C2 4 C1 C3 H33 H34 CONECT H1 1 C1 CONECT H2 1 C24 CONECT H3 1 O7 CONECT H4 1 C CONECT H5 1 C CONECT H6 1 C CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C20 CONECT H10 1 C19 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C12 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C10 CONECT H27 1 C8 CONECT H28 1 C7 CONECT H29 1 C6 CONECT H30 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C2 CONECT H34 1 C2 END HET 3L2 70 HETSYN 3L2 Verrucarin A HETNAM 3L2 (4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5, HETNAM 2 3L2 16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H, HETNAM 3 3L2 19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3 HETNAM 4 3L2 ,4-d]chromene-17,2'-oxirane]-3,9,14-trione FORMUL 3L2 C27 H34 O9 RESIDUE 3L3 49 CONECT OAE 1 PBC CONECT PBC 4 OAE OAF OAC CAP CONECT OAF 2 PBC H1 CONECT OAC 2 PBC H2 CONECT CAP 3 PBC CAK H3 CONECT CAK 3 CAP OAU H4 CONECT OAU 2 CAK CAJ CONECT CAJ 4 OAU CAL H5 H6 CONECT CAL 4 CAJ NBA H7 H8 CONECT NBA 3 CAL CAN CAM CONECT CAN 3 NBA CAQ H9 CONECT CAQ 3 CAN PBD H10 CONECT PBD 4 CAQ OAG OAH OAD CONECT OAG 2 PBD H11 CONECT OAH 1 PBD CONECT OAD 2 PBD H12 CONECT CAM 4 NBA CAO H13 H14 CONECT CAO 4 CAM N9 H15 H16 CONECT N9 3 CAO C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H17 H18 CONECT N1 3 C2 C6 H19 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 BR8 CONECT BR8 1 C8 CONECT H1 1 OAF CONECT H2 1 OAC CONECT H3 1 CAP CONECT H4 1 CAK CONECT H5 1 CAJ CONECT H6 1 CAJ CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAN CONECT H10 1 CAQ CONECT H11 1 OAG CONECT H12 1 OAD CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 CAO CONECT H16 1 CAO CONECT H17 1 N2 CONECT H18 1 N2 CONECT H19 1 N1 END HET 3L3 49 HETNAM 3L3 [(E)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9H-pur HETNAM 2 3L3 in-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)ethe HETNAM 3 3L3 nyl]phosphonic acid FORMUL 3L3 C13 H19 Br1 N6 O8 P2 RESIDUE 3L4 48 CONECT OAG 2 PBB H1 CONECT PBB 4 OAG OAH OAD CAP CONECT OAH 2 PBB H2 CONECT OAD 1 PBB CONECT CAP 4 PBB OAT H3 H4 CONECT OAT 2 CAP CAJ CONECT CAJ 4 OAT CAK H5 H6 CONECT CAK 4 CAJ NAY H7 H8 CONECT NAY 3 CAK CAM CAL CONECT CAM 3 NAY CAO H9 CONECT CAO 3 CAM PBA H10 CONECT PBA 4 CAO OAE OAF OAC CONECT OAE 2 PBA H11 CONECT OAF 2 PBA H12 CONECT OAC 1 PBA CONECT CAL 4 NAY CAN H13 H14 CONECT CAN 4 CAL N9 H15 H16 CONECT N9 3 CAN C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H17 H18 CONECT N1 3 C2 C6 H19 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H20 CONECT H1 1 OAG CONECT H2 1 OAH CONECT H3 1 CAP CONECT H4 1 CAP CONECT H5 1 CAJ CONECT H6 1 CAJ CONECT H7 1 CAK CONECT H8 1 CAK CONECT H9 1 CAM CONECT H10 1 CAO CONECT H11 1 OAE CONECT H12 1 OAF CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAN CONECT H16 1 CAN CONECT H17 1 N2 CONECT H18 1 N2 CONECT H19 1 N1 CONECT H20 1 C8 END HET 3L4 48 HETNAM 3L4 [(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl] HETNAM 2 3L4 [(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic HETNAM 3 3L4 acid FORMUL 3L4 C12 H20 N6 O8 P2 RESIDUE 3L5 53 CONECT OAE 1 PBB CONECT PBB 4 OAE OAF OAC CAP CONECT OAF 2 PBB H1 CONECT OAC 2 PBB H2 CONECT CAP 4 PBB CAK H3 H4 CONECT CAK 4 CAP OAU H5 H6 CONECT OAU 2 CAK CAJ CONECT CAJ 4 OAU CAL H7 H8 CONECT CAL 4 CAJ NAZ H9 H10 CONECT NAZ 3 CAL CAN CAM CONECT CAN 4 NAZ CAQ H12 H13 CONECT CAQ 4 CAN PBC H14 H15 CONECT PBC 4 CAQ OAG OAH OAD CONECT OAG 2 PBC H16 CONECT OAH 2 PBC H17 CONECT OAD 1 PBC CONECT CAM 4 NAZ CAO H18 H19 CONECT CAO 4 CAM N9 H20 H21 CONECT N9 3 CAO C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 H22 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H23 H24 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H25 CONECT H1 1 OAF CONECT H2 1 OAC CONECT H3 1 CAP CONECT H4 1 CAP CONECT H5 1 CAK CONECT H6 1 CAK CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAL CONECT H10 1 CAL CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 OAG CONECT H17 1 OAH CONECT H18 1 CAM CONECT H19 1 CAM CONECT H20 1 CAO CONECT H21 1 CAO CONECT H22 1 N3 CONECT H23 1 N2 CONECT H24 1 N2 CONECT H25 1 C8 END HET 3L5 53 HETNAM 3L5 (2-{[2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl][ HETNAM 2 3L5 2-(2-phosphonoethoxy)ethyl]amino}ethyl)phosphonic acid FORMUL 3L5 C13 H24 N6 O8 P2 RESIDUE 3L6 46 CONECT NAA 3 CAG H1 H2 CONECT CAG 4 NAA CAI H4 H5 CONECT CAI 4 CAG CAJ H6 H7 CONECT CAJ 4 CAI NAV H8 H9 CONECT NAV 3 CAJ CAL CAK CONECT CAL 4 NAV CAN H11 H12 CONECT CAN 4 CAL PAX H13 H14 CONECT PAX 4 CAN OAD OAF OAE CONECT OAD 1 PAX CONECT OAF 2 PAX H15 CONECT OAE 2 PAX H16 CONECT CAK 4 NAV CAM H17 H18 CONECT CAM 4 CAK N9 H19 H20 CONECT N9 3 CAM C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H23 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H24 CONECT H1 1 NAA CONECT H2 1 NAA CONECT H4 1 CAG CONECT H5 1 CAG CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAJ CONECT H9 1 CAJ CONECT H11 1 CAL CONECT H12 1 CAL CONECT H13 1 CAN CONECT H14 1 CAN CONECT H15 1 OAF CONECT H16 1 OAE CONECT H17 1 CAK CONECT H18 1 CAK CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 N2 CONECT H22 1 N2 CONECT H23 1 N1 CONECT H24 1 C8 END HET 3L6 46 HETNAM 3L6 (2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl]( HETNAM 2 3L6 3-aminopropyl)amino}ethyl)phosphonic acid FORMUL 3L6 C12 H22 N7 O4 P1 RESIDUE 3L7 49 CONECT OAD 1 PBA CONECT PBA 4 OAD OAE OAB CAP CONECT OAE 2 PBA H1 CONECT OAB 2 PBA H2 CONECT CAP 3 PBA CAK H3 CONECT CAK 3 CAP OAU H4 CONECT OAU 2 CAK CAJ CONECT CAJ 4 OAU CAL H5 H6 CONECT CAL 4 CAJ NAY H7 H8 CONECT NAY 3 CAL CAN CAM CONECT CAN 4 NAY CAQ H10 H11 CONECT CAQ 4 CAN PBB H12 H13 CONECT PBB 4 CAQ OAF OAG OAC CONECT OAF 1 PBB CONECT OAG 2 PBB H14 CONECT OAC 2 PBB H15 CONECT CAM 4 NAY CAO H16 H17 CONECT CAO 4 CAM N9 H18 H19 CONECT N9 3 CAO C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H20 CONECT N1 3 C2 C6 H21 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H22 CONECT H1 1 OAE CONECT H2 1 OAB CONECT H3 1 CAP CONECT H4 1 CAK CONECT H5 1 CAJ CONECT H6 1 CAJ CONECT H7 1 CAL CONECT H8 1 CAL CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 OAG CONECT H15 1 OAC CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 C2 CONECT H21 1 N1 CONECT H22 1 C8 END HET 3L7 49 HETNAM 3L7 (2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)- HETNAM 2 3L7 2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic aci HETNAM 3 3L7 d FORMUL 3L7 C13 H21 N5 O8 P2 RESIDUE 3L8 48 CONECT OAF 2 PBA H1 CONECT PBA 4 OAF OAG OAC CAP CONECT OAG 1 PBA CONECT OAC 2 PBA H2 CONECT CAP 4 PBA OAT H3 H4 CONECT OAT 2 CAP CAJ CONECT CAJ 4 OAT CAK H5 H6 CONECT CAK 4 CAJ NAX H7 H8 CONECT NAX 3 CAK CAM CAL CONECT CAM 4 NAX CAO H10 H11 CONECT CAO 4 CAM PAZ H12 H13 CONECT PAZ 4 CAO OAD OAE OAB CONECT OAD 2 PAZ H14 CONECT OAE 1 PAZ CONECT OAB 2 PAZ H15 CONECT CAL 4 NAX CAN H16 H17 CONECT CAN 4 CAL N9 H18 H19 CONECT N9 3 CAN C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H20 CONECT N1 3 C2 C6 H21 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H22 CONECT H1 1 OAF CONECT H2 1 OAC CONECT H3 1 CAP CONECT H4 1 CAP CONECT H5 1 CAJ CONECT H6 1 CAJ CONECT H7 1 CAK CONECT H8 1 CAK CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 OAD CONECT H15 1 OAB CONECT H16 1 CAL CONECT H17 1 CAL CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 C2 CONECT H21 1 N1 CONECT H22 1 C8 END HET 3L8 48 HETNAM 3L8 [(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-phosp HETNAM 2 3L8 honoethyl)amino}ethoxy)methyl]phosphonic acid FORMUL 3L8 C12 H21 N5 O8 P2 RESIDUE 3LA 37 CONECT O21 1 C21 CONECT O22 2 C21 H22 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 O15 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT O15 1 C23 CONECT H22 1 O22 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET 3LA 37 HETSYN 3LA 3-OXO-LAURIC ACID HETNAM 3LA 3-OXODODECANOIC ACID FORMUL 3LA C12 H22 O3 RESIDUE 3LD 28 CONECT C4 3 C6 C2 H1 CONECT C5 3 C6 C3 H2 CONECT C6 3 C4 C5 C11 CONECT C7 3 C8 C9 H3 CONECT C8 3 C7 C12 N14 CONECT C10 3 C9 N13 O16 CONECT C1 3 C2 C3 H4 CONECT C2 3 C4 C1 H5 CONECT C3 3 C5 C1 H6 CONECT C9 3 C7 C10 O15 CONECT C11 4 C6 C12 H7 H8 CONECT C12 4 C8 C11 H9 H10 CONECT N13 2 C10 N14 CONECT N14 3 C8 N13 H11 CONECT O15 1 C9 CONECT O16 2 C10 H12 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 N14 CONECT H12 1 O16 END HET 3LD 28 HETNAM 3LD 3-hydroxy-6-(2-phenylethyl)pyridazin-4(1H)-one FORMUL 3LD C12 H12 N2 O2 RESIDUE 3LG 77 CONECT C1 4 O1 H11A H12A H13A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C33 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C20 4 C21 N3 C24 H20 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 HN2 CONECT C22 4 N2 C23 H221 H222 CONECT C23 3 C22 N3 O5 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 O6 H241 H242 CONECT O6 2 C24 C15 CONECT C25 3 C26 C30 H25 CONECT C26 3 N3 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O7 CONECT C30 3 C25 C29 H30 CONECT O7 2 C29 C31 CONECT C31 4 O7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 O2 C32 H331 H332 CONECT N1 3 C9 C12 C17 CONECT C9 3 N1 C10 C13 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 N1 C11 H12 CONECT C13 3 C9 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 O6 C14 C16 CONECT C16 3 C10 C15 H16 CONECT C17 4 N1 C18 H171 H172 CONECT C18 3 C17 O3 O4 CONECT O3 1 C18 CONECT O4 2 C18 HO4 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN2 1 N2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO4 1 O4 END HET 3LG 77 HETNAM 3LG (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL) HETNAM 2 3LG -6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID FORMUL 3LG C32 H35 N3 O7 RESIDUE 3LI 77 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C01 C03 HN02 CONECT C03 3 N02 O04 C05 CONECT O04 1 C03 CONECT C05 3 C03 C06 C11 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 C11 CONECT C10 4 C09 H10 H10A H10B CONECT C11 3 C05 C09 N12 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 N14 N18 CONECT N14 2 C13 C15 CONECT C15 3 N14 N16 N32 CONECT N16 2 C15 C17 CONECT C17 3 N16 N18 N19 CONECT N18 2 C13 C17 CONECT N19 3 C17 C20 C24 CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C21 C23 C25 CONECT C23 4 N22 C24 H23 H23A CONECT C24 4 N19 C23 H24 H24A CONECT C25 3 N22 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 CL31 CONECT CL31 1 C30 CONECT N32 3 C15 C33 C36 CONECT C33 4 N32 S34 H33 H33A CONECT S34 2 C33 C35 CONECT C35 4 S34 C36 H35 H35A CONECT C36 4 N32 C35 C37 H36 CONECT C37 3 C36 O38 N39 CONECT O38 1 C37 CONECT N39 3 C37 C40 HN39 CONECT C40 4 N39 C41 H40 H40A CONECT C41 3 C40 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 O44 HN43 CONECT O44 2 N43 HO44 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT HN02 1 N02 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN12 1 N12 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT HN39 1 N39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT HN43 1 N43 CONECT HO44 1 O44 END HET 3LI 77 HETNAM 3LI (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-meth HETNAM 2 3LI yl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl) HETNAM 3 3LI -N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-car HETNAM 4 3LI boxamide FORMUL 3LI C28 H33 Cl1 N10 O4 S1 RESIDUE 3LJ 29 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 O5 H2 CONECT C2 4 C1 C3 N H3 CONECT C3 4 C2 C4 O3 H4 CONECT C4 4 C3 C5 O4 H5 CONECT C5 4 C4 C6 O5 H6 CONECT C6 4 C5 O6 H7 H8 CONECT O3 2 C3 H9 CONECT O4 2 C4 H10 CONECT O5 2 C1 C5 CONECT O6 2 C6 S CONECT N 3 C2 H11 H12 CONECT S 4 O6 O7 O8 O9 CONECT O7 1 S CONECT O8 1 S CONECT O9 2 S H13 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 O3 CONECT H10 1 O4 CONECT H11 1 N CONECT H12 1 N CONECT H13 1 O9 END HET 3LJ 29 HETNAM 3LJ 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose FORMUL 3LJ C6 H13 N1 O8 S1 RESIDUE 3LL 52 CONECT C4 3 C5 C3 O7 CONECT C14 3 C9 C13 H1 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C1 H2 CONECT C8 3 C9 N11 O7 CONECT C9 3 C14 C8 C10 CONECT C10 4 C5 C9 C17 N20 CONECT C12 3 C13 N11 H3 CONECT C13 3 C14 C12 C16 CONECT C3 3 C4 C2 H4 CONECT C30 4 O31 C23 H5 H6 CONECT O31 2 C30 C32 CONECT C32 4 O31 C23 H7 H8 CONECT C23 4 C30 C32 C33 C22 CONECT C33 4 C23 H9 H10 H11 CONECT C22 2 C23 C16 CONECT C16 2 C13 C22 CONECT N11 2 C8 C12 CONECT O7 2 C4 C8 CONECT C17 4 C10 O18 H12 H13 CONECT O18 2 C17 C19 CONECT C19 3 O18 N20 N21 CONECT N20 2 C10 C19 CONECT N21 3 C19 H14 H15 CONECT C2 3 C3 C1 H16 CONECT C1 3 C6 C2 C15 CONECT C15 3 C1 C28 C24 CONECT C28 3 C15 C27 H17 CONECT C27 3 C28 C26 H18 CONECT C26 3 C27 N25 H19 CONECT N25 2 C26 C24 CONECT C24 3 C15 N25 F29 CONECT F29 1 C24 CONECT H1 1 C14 CONECT H2 1 C6 CONECT H3 1 C12 CONECT H4 1 C3 CONECT H5 1 C30 CONECT H6 1 C30 CONECT H7 1 C32 CONECT H8 1 C32 CONECT H9 1 C33 CONECT H10 1 C33 CONECT H11 1 C33 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 N21 CONECT H15 1 N21 CONECT H16 1 C2 CONECT H17 1 C28 CONECT H18 1 C27 CONECT H19 1 C26 END HET 3LL 52 HETNAM 3LL (5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)e HETNAM 2 3LL thynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]- HETNAM 3 3LL 2'-amine FORMUL 3LL C25 H19 F1 N4 O3 RESIDUE 3LM 43 CONECT C 3 O1 CA O2 CONECT N 3 CA C4A HN CONECT O1 1 C CONECT P 4 OP1 OP2 OP3 OP4 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT CA 3 C N CB CONECT CB 3 CA CG HB CONECT SD 2 CE CG CONECT CE 4 SD HE HEA HEB CONECT CG 4 CB SD HG HGA CONECT C2A 4 C2 H2A H2A1 H2A2 CONECT C4A 4 N C4 H4A H4A1 CONECT C5A 4 C5 OP4 H5A H5A1 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT O2 2 C H2 CONECT HN 1 N CONECT HO3 1 O3 CONECT H6 1 C6 CONECT HB 1 CB CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT H2A 1 C2A CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H4A 1 C4A CONECT H4A1 1 C4A CONECT H5A 1 C5A CONECT H5A1 1 C5A CONECT H2 1 O2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 3LM 43 HETNAM 3LM (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py HETNAM 2 3LM ridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic HETNAM 3 3LM acid FORMUL 3LM C13 H19 N2 O7 P1 S1 RESIDUE 3LN 55 CONECT C4 3 C5 C3 O7 CONECT C14 3 C9 C13 H1 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C1 H2 CONECT C11 3 C8 C12 H3 CONECT C8 3 C11 C9 O7 CONECT C9 3 C14 C8 C10 CONECT C10 4 C5 C9 C17 N20 CONECT C12 3 C11 C13 H4 CONECT C13 3 C14 C12 O16 CONECT C3 3 C4 C2 H5 CONECT C25 3 N26 C15 H6 CONECT N26 2 C25 C27 CONECT C27 3 N26 N28 H7 CONECT N28 2 C27 C29 CONECT C29 3 N28 C15 H8 CONECT C15 3 C25 C29 C1 CONECT C1 3 C6 C15 C2 CONECT C2 3 C3 C1 H9 CONECT O7 2 C4 C8 CONECT O16 2 C13 C22 CONECT C22 4 O16 C23 H10 H11 CONECT C23 4 C22 C30 C31 C24 CONECT C30 4 C23 H12 H13 H14 CONECT C31 4 C23 H15 H16 H17 CONECT C24 4 C23 H18 H19 H20 CONECT C17 4 C10 O18 H21 H22 CONECT O18 2 C17 C19 CONECT C19 3 O18 N21 N20 CONECT N21 3 C19 H23 H24 CONECT N20 2 C10 C19 CONECT H1 1 C14 CONECT H2 1 C6 CONECT H3 1 C11 CONECT H4 1 C12 CONECT H5 1 C3 CONECT H6 1 C25 CONECT H7 1 C27 CONECT H8 1 C29 CONECT H9 1 C2 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C30 CONECT H13 1 C30 CONECT H14 1 C30 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H23 1 N21 CONECT H24 1 N21 END HET 3LN 55 HETNAM 3LN (4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[ HETNAM 2 3LN 1,3-oxazole-4,9'-xanthen]-2-amine FORMUL 3LN C24 H24 N4 O3 RESIDUE 3LO 52 CONECT C4 3 C5 C3 O1 CONECT C14 3 C1 C21 C18 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C1 H1 CONECT C11 3 C10 C12 H2 CONECT C7 3 C8 C10 O1 CONECT C8 3 C7 C9 C13 CONECT C9 4 C5 C8 N1 C16 CONECT C10 3 C11 C7 F1 CONECT C12 3 C11 C13 C15 CONECT C13 3 C8 C12 H3 CONECT N1 2 C9 C17 CONECT N2 3 C17 H5 H4 CONECT C3 3 C4 C2 H6 CONECT N3 2 C19 C18 CONECT C22 4 C23 C15 H7 H8 CONECT C23 4 C22 O3 H9 H10 CONECT O3 2 C23 C24 CONECT C24 4 O3 C25 H11 H12 CONECT C25 3 C24 C15 H13 CONECT C15 3 C12 C22 C25 CONECT F1 1 C10 CONECT O1 2 C4 C7 CONECT C16 4 C9 O2 H14 H15 CONECT O2 2 C16 C17 CONECT C17 3 N1 N2 O2 CONECT C2 3 C3 C1 H16 CONECT C1 3 C14 C6 C2 CONECT C21 3 C14 C20 H17 CONECT C20 3 C21 C19 H18 CONECT C19 3 N3 C20 H19 CONECT C18 3 C14 N3 F2 CONECT F2 1 C18 CONECT H1 1 C6 CONECT H2 1 C11 CONECT H3 1 C13 CONECT H5 1 N2 CONECT H6 1 C3 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C2 CONECT H17 1 C21 CONECT H18 1 C20 CONECT H19 1 C19 CONECT H4 1 N2 END HET 3LO 52 HETNAM 3LO (4S)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-7'-(2-flu HETNAM 2 3LO oropyridin-3-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine FORMUL 3LO C25 H19 F2 N3 O3 RESIDUE 3LP 57 CONECT OAB 2 CAW HAB CONECT CAW 4 OAB CAO CAP HAW CONECT CAO 4 CAW NAQ HAO1 HAO2 CONECT NAQ 3 CAO CAX HAQ CONECT CAX 4 NAQ CAN CAM HAX CONECT CAN 4 CAX CAJ HAN1 HAN2 CONECT CAJ 4 CAN CAF HAJ1 HAJ2 CONECT CAF 4 CAJ CAI HAF1 HAF2 CONECT CAI 4 CAF CAM HAI1 HAI2 CONECT CAM 4 CAX CAI HAM1 HAM2 CONECT CAP 4 CAW NAY HAP1 HAP2 CONECT NAY 3 CAP CAV CAT CONECT CAV 3 NAY CAD CAU CONECT CAD 3 CAV CAC HAD CONECT CAC 3 CAD CAR HAC CONECT CAR 3 CAC CAA CAE CONECT CAA 4 CAR HAA1 HAA2 HAA3 CONECT CAE 3 CAR CAU HAE CONECT CAU 3 CAV CAE CAS CONECT CAS 3 CAU CAT CAK CONECT CAT 3 NAY CAS CAL CONECT CAK 4 CAS CAG HAK1 HAK2 CONECT CAG 4 CAK CAH HAG1 HAG2 CONECT CAH 4 CAG CAL HAH1 HAH2 CONECT CAL 4 CAT CAH HAL1 HAL2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAW 1 CAW CONECT HAB 1 OAB CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAQ 1 NAQ CONECT HAX 1 CAX CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAN1 1 CAN CONECT HAN2 1 CAN END HET 3LP 57 HETNAM 3LP 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL HETNAM 2 3LP -9(2H)-YL)PROPAN-2-OL FORMUL 3LP C22 H32 N2 O1 RESIDUE 3LQ 47 CONECT C00 3 C01 C05 H1 CONECT C01 3 C00 C02 H2 CONECT C02 3 C01 C03 H3 CONECT C03 3 C02 C04 H4 CONECT C04 3 C03 C05 O0A CONECT C05 3 C00 C04 O0B CONECT O0A 2 C04 CAH CONECT O0B 2 C05 C0D CONECT C0D 4 O0B C0E H5 H6 CONECT C0E 4 C0D N0H H7 H8 CONECT N0H 3 C0E C0K C0P CONECT C0K 3 N0H N0M O0Q CONECT N0M 3 C0K C0N H9 CONECT C0N 3 N0M C0O O0S CONECT C0O 3 C0N C0P H10 CONECT C0P 3 N0H C0O H11 CONECT O0Q 1 C0K CONECT O0S 1 C0N CONECT CAH 3 O0A CAI CAM CONECT CAI 3 CAH CAY CAJ CONECT CAY 3 CAI CAZ H12 CONECT CAZ 3 CAY CBA H13 CONECT CBA 3 CAZ CBC CBB CONECT CBC 2 CBA NBD CONECT NBD 1 CBC CONECT CBB 3 CBA CAJ H14 CONECT CAJ 3 CAI CBB CAK CONECT CAK 3 CAJ CAL H15 CONECT CAL 3 CAK CAM H16 CONECT CAM 3 CAH CAL H17 CONECT H1 1 C00 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 C0D CONECT H6 1 C0D CONECT H7 1 C0E CONECT H8 1 C0E CONECT H9 1 N0M CONECT H10 1 C0O CONECT H11 1 C0P CONECT H12 1 CAY CONECT H13 1 CAZ CONECT H14 1 CBB CONECT H15 1 CAK CONECT H16 1 CAL CONECT H17 1 CAM END HET 3LQ 47 HETNAM 3LQ 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy HETNAM 2 3LQ ]phenoxy}naphthalene-2-carbonitrile FORMUL 3LQ C23 H17 N3 O4 RESIDUE 3LR 23 CONECT O1A 2 C1 HO1A CONECT C1 3 O1A O1B C2 CONECT O1B 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6 H6A H6B CONECT O5 2 C5 HO5 CONECT HO1A 1 O1A CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO5 1 O5 END HET 3LR 23 HETSYN 3LR 3-deoxy-L-rhamnonic acid HETNAM 3LR 3,6-dideoxy-L-arabino-hexonic acid FORMUL 3LR C6 H12 O5 RESIDUE 3LV 57 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C7 CONECT O2 1 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 C15 C18 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C4 N8 H8 H8A CONECT N8 3 C8 C9 C12 CONECT C9 4 N8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C12 4 N8 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 N5 O15 C16 CONECT O15 1 C15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 N5 C17 C19 C20 CONECT C19 4 C18 O19 H19 H19A CONECT O19 2 C19 HO19 CONECT C20 4 C18 O20 H20 H20A CONECT O20 2 C20 HO20 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO19 1 O19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO20 1 O20 END HET 3LV 57 HETNAM 3LV 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(dip HETNAM 2 3LV ropylamino)methyl]benzoic acid FORMUL 3LV C20 H30 N2 O5 RESIDUE 3LW 39 CONECT S 2 C1 C12 CONECT BR 1 C1 CONECT C1 3 S BR C2 CONECT C2 3 C1 C3 H2 CONECT N2 4 C5 C10 HN2 HN2A CONECT C3 3 C2 C12 H3 CONECT C5 4 N2 C12 H5 H5A CONECT C10 4 N2 C61 C62 C63 CONECT C12 3 S C3 C5 CONECT C61 4 C10 C71 H61 H61A CONECT C62 4 C10 C72 H62 H62A CONECT C63 4 C10 C73 H63 H63A CONECT C71 4 C61 C81 C83 H71 CONECT C72 4 C62 C81 C82 H72 CONECT C73 4 C63 C82 C83 H73 CONECT C81 4 C71 C72 H81 H81A CONECT C82 4 C72 C73 H82 H82A CONECT C83 4 C71 C73 H83 H83A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C61 CONECT H81 1 C81 CONECT H62 1 C62 CONECT H82 1 C82 CONECT HN2 1 N2 CONECT H63 1 C63 CONECT H83 1 C83 CONECT H5A 1 C5 CONECT H61A 1 C61 CONECT H62A 1 C62 CONECT H63A 1 C63 CONECT H71 1 C71 CONECT H72 1 C72 CONECT H73 1 C73 CONECT H81A 1 C81 CONECT H82A 1 C82 CONECT H83A 1 C83 CONECT HN2A 1 N2 END HET 3LW 39 HETNAM 3LW (3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3 HETNAM 2 3LW .1.1~3,7~]decan-1-aminium FORMUL 3LW C15 H21 Br1 N1 S1 1+ RESIDUE 3LX 40 CONECT C1 3 S1 C2 H1 CONECT S1 1 C1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C5 C7 H10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C8 4 C7 C9 H14 H15 CONECT C9 4 C8 C10 H16 H17 CONECT C10 4 C9 C11 H18 H19 CONECT C11 4 C10 C12 H20 H21 CONECT C12 4 C11 C13 H22 H23 CONECT C13 4 C12 H24 H25 H26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C13 END HET 3LX 40 HETNAM 3LX tridecanethial FORMUL 3LX C13 H26 S1 RESIDUE 3LZ 46 CONECT C18 3 C17 C19 H1 CONECT N5 2 C6 C4 CONECT C14 3 C13 C15 H2 CONECT C13 3 C14 C12 H3 CONECT C12 3 C13 C11 H4 CONECT C17 3 C18 C9 H5 CONECT C15 3 C14 N16 H6 CONECT C11 3 C12 S10 N16 CONECT C22 4 C21 C23 H7 H8 CONECT C6 3 N5 C1 H9 CONECT C1 3 C6 C2 S10 CONECT C4 3 N5 C3 N7 CONECT C19 3 C18 N20 H10 CONECT C21 3 C22 C9 N20 CONECT C2 3 C1 C3 H11 CONECT C3 3 C4 C2 O8 CONECT N7 3 C4 C24 H12 CONECT O8 2 C3 C9 CONECT C9 3 C17 C21 O8 CONECT S10 2 C11 C1 CONECT N16 2 C15 C11 CONECT N20 2 C19 C21 CONECT C23 4 C22 H13 H14 H15 CONECT C24 3 N7 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 H16 CONECT C27 4 N26 H17 H18 H19 CONECT H1 1 C18 CONECT H2 1 C14 CONECT H3 1 C13 CONECT H4 1 C12 CONECT H5 1 C17 CONECT H6 1 C15 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C6 CONECT H10 1 C19 CONECT H11 1 C2 CONECT H12 1 N7 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 N26 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C27 END HET 3LZ 46 HETNAM 3LZ 1-{3-[(2-ethylpyridin-3-yl)oxy]-5-(pyridin-2-ylsulfanyl HETNAM 2 3LZ )pyridin-2-yl}-3-methylurea FORMUL 3LZ C19 H19 N5 O2 S1 RESIDUE 3M0 20 CONECT OAC 1 CAH CONECT CAH 3 OAC OAD CAK CONECT OAD 2 CAH H1 CONECT CAK 3 CAH CAG CAJ CONECT CAG 3 CAK CAE H2 CONECT CAE 3 CAG CAF H3 CONECT CAF 3 CAE CAI H4 CONECT CAI 3 CAF CAA CAJ CONECT CAA 4 CAI H5 H6 H7 CONECT CAJ 3 CAK CAI NAB CONECT NAB 3 CAJ H8 H9 CONECT H1 1 OAD CONECT H2 1 CAG CONECT H3 1 CAE CONECT H4 1 CAF CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 NAB CONECT H9 1 NAB END HET 3M0 20 HETSYN 3M0 3-methylanthranilate HETNAM 3M0 2-azanyl-3-methyl-benzoic acid FORMUL 3M0 C8 H9 N1 O2 RESIDUE 3M1 28 CONECT OAA 1 CAM CONECT OAB 1 NAT CONECT OAC 2 CAN HOAC CONECT OAD 2 CAP HOAD CONECT OAE 1 NAT CONECT FAF 1 CAO CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAJ HAH CONECT CAI 3 CAG CAO HAI CONECT CAJ 3 CAH CAR HAJ CONECT CAK 3 CAN CAQ HAK CONECT CAL 3 CAQ CAS HAL CONECT CAM 3 OAA CAQ CAR CONECT CAN 3 OAC CAK CAP CONECT CAO 3 FAF CAI CAR CONECT CAP 3 OAD CAN CAS CONECT CAQ 3 CAK CAL CAM CONECT CAR 3 CAJ CAM CAO CONECT CAS 3 CAL CAP NAT CONECT NAT 3 OAB OAE CAS CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET 3M1 28 HETNAM 3M1 (3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone FORMUL 3M1 C13 H8 F1 N1 O5 RESIDUE 3M2 27 CONECT CAA 4 NAR HAA HAAA HAAB CONECT NAB 3 CAO HNAB HNAA CONECT OAC 1 CAP CONECT OAD 2 CAK HOAD CONECT BRAE 1 CAM CONECT BRAF 1 CAN CONECT CAG 3 CAL CAQ HAG CONECT CAH 3 CAL CAM HAH CONECT CAI 3 CAL CAN HAI CONECT NAJ 2 CAO CAP CONECT CAK 3 OAD CAM CAN CONECT CAL 3 CAG CAH CAI CONECT CAM 3 BRAE CAH CAK CONECT CAN 3 BRAF CAI CAK CONECT CAO 3 NAB NAJ NAR CONECT CAP 3 OAC NAJ CAQ CONECT CAQ 3 CAG CAP NAR CONECT NAR 3 CAA CAO CAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI END HET 3M2 27 HETNAM 3M2 (5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-met HETNAM 2 3M2 hyl-1,5-dihydro-4H-imidazol-4-one FORMUL 3M2 C11 H9 Br2 N3 O2 RESIDUE 3M3 35 CONECT CAA 4 CAO HAA HAAA HAAB CONECT CAB 4 CAP HAB HABA HABB CONECT FAC 1 CAN CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAN HAF CONECT CAG 3 CAE CAQ HAG CONECT CAH 4 CAI CAJ HAH HAHA CONECT CAI 4 CAH OAM HAI HAIA CONECT CAJ 4 CAH CAR HAJ HAJA CONECT NAK 3 NAL CAO HNAK CONECT NAL 2 NAK CAP CONECT OAM 2 CAI CAQ CONECT CAN 3 FAC CAF CAQ CONECT CAO 3 CAA NAK CAR CONECT CAP 3 CAB NAL CAR CONECT CAQ 3 CAG OAM CAN CONECT CAR 3 CAJ CAO CAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAK 1 NAK END HET 3M3 35 HETNAM 3M3 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole FORMUL 3M3 C14 H17 F1 N2 O1 RESIDUE 3M4 33 CONECT CAA 4 CAJ HAA HAAA HAAB CONECT CAB 3 CAC CAF HAB CONECT CAC 3 CAB CAG HAC CONECT CAD 3 CAH NAK HAD CONECT CAE 3 CAI NAK HAE CONECT CAF 3 CAB CAQ HAF CONECT CAG 3 CAC CAS HAG CONECT CAH 3 CAD CAP HAH CONECT CAI 3 CAE CAP HAI CONECT CAJ 4 CAA OAN HAJ HAJA CONECT NAK 2 CAD CAE CONECT NAL 2 OAO CAR CONECT NAM 2 CAR CAT CONECT OAN 2 CAJ CAQ CONECT OAO 2 NAL CAT CONECT CAP 3 CAH CAI CAR CONECT CAQ 3 CAF OAN CAS CONECT CAR 3 NAL NAM CAP CONECT CAS 3 CAG CAQ CAT CONECT CAT 3 NAM OAO CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET 3M4 33 HETNAM 3M4 4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine FORMUL 3M4 C15 H13 N3 O2 RESIDUE 3M5 42 CONECT CA 4 CB C N H1 CONECT CB 4 CA CAB H2 H3 CONECT C 3 CA O OAC CONECT O 1 C CONECT OAC 2 C CAB CONECT CAB 4 CB OAC H4 H5 CONECT N 3 CA CAG H6 CONECT CAG 3 N OAL CAH CONECT OAL 1 CAG CONECT CAH 4 CAG CAI H7 H8 CONECT CAI 3 CAH OAM CAJ CONECT OAM 1 CAI CONECT CAJ 4 CAI CAN H9 H10 CONECT CAN 4 CAJ CAO H11 H12 CONECT CAO 4 CAN CAP H13 H14 CONECT CAP 4 CAO CAQ H15 H16 CONECT CAQ 4 CAP CAR H17 H18 CONECT CAR 4 CAQ CAS H19 H20 CONECT CAS 4 CAR H21 H22 H23 CONECT H1 1 CA CONECT H2 1 CB CONECT H3 1 CB CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 N CONECT H7 1 CAH CONECT H8 1 CAH CONECT H9 1 CAJ CONECT H10 1 CAJ CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAP CONECT H16 1 CAP CONECT H17 1 CAQ CONECT H18 1 CAQ CONECT H19 1 CAR CONECT H20 1 CAR CONECT H21 1 CAS CONECT H22 1 CAS CONECT H23 1 CAS END HET 3M5 42 HETSYN 3M5 N-(3-Oxodecanoyl)-L-homoserine lactone HETNAM 3M5 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide FORMUL 3M5 C14 H23 N1 O4 RESIDUE 3M6 76 CONECT C11 3 N09 O12 N13 CONECT C14 3 C15 N13 C19 CONECT C15 3 C14 C16 H1 CONECT C16 3 C15 C17 H2 CONECT C25 3 C26 O24 C41 CONECT C26 3 C25 N27 C38 CONECT C01 4 C02 H3 H4 H5 CONECT C02 4 C01 N03 C44 H6 CONECT N03 3 C02 C04 C42 CONECT C04 4 N03 C05 H7 H8 CONECT C05 4 C04 C06 C07 H9 CONECT C06 4 C05 H10 H11 H12 CONECT C07 4 C05 C08 O24 H13 CONECT C08 4 C07 N09 H14 H15 CONECT N09 3 C11 C08 C10 CONECT C10 4 N09 H16 H17 H18 CONECT O12 1 C11 CONECT N13 3 C11 C14 H19 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H20 CONECT C19 3 C14 C18 H21 CONECT C20 4 C17 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT O24 2 C25 C07 CONECT N27 3 C26 S28 H22 CONECT S28 4 N27 O29 O30 C31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C31 3 S28 C32 C37 CONECT C32 3 C31 C33 H23 CONECT C33 3 C32 C34 H24 CONECT C34 3 C33 F35 C36 CONECT F35 1 C34 CONECT C36 3 C34 C37 H25 CONECT C37 3 C31 C36 H26 CONECT C38 3 C26 C39 H27 CONECT C39 3 C38 C40 H28 CONECT C40 3 C39 C41 H29 CONECT C41 3 C25 C40 C42 CONECT C42 3 N03 C41 O43 CONECT O43 1 C42 CONECT C44 3 C02 O45 O46 CONECT O45 2 C44 H30 CONECT O46 1 C44 CONECT H1 1 C15 CONECT H2 1 C16 CONECT H3 1 C01 CONECT H4 1 C01 CONECT H5 1 C01 CONECT H6 1 C02 CONECT H7 1 C04 CONECT H8 1 C04 CONECT H9 1 C05 CONECT H10 1 C06 CONECT H11 1 C06 CONECT H12 1 C06 CONECT H13 1 C07 CONECT H14 1 C08 CONECT H15 1 C08 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 N13 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 N27 CONECT H23 1 C32 CONECT H24 1 C33 CONECT H25 1 C36 CONECT H26 1 C37 CONECT H27 1 C38 CONECT H28 1 C39 CONECT H29 1 C40 CONECT H30 1 O45 END HET 3M6 76 HETNAM 3M6 (2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3- HETNAM 2 3M6 methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl} HETNAM 3 3M6 amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6 HETNAM 4 3M6 H)-yl]propanoic acid FORMUL 3M6 C30 H30 F4 N4 O7 S1 RESIDUE 3M7 100 CONECT C11 3 C10 C07 O12 CONECT C10 3 C11 N09 H101 CONECT C13 4 O12 H131 H132 H133 CONECT C01 3 C02 C07 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 CL1 C05 CONECT CL1 1 C03 CONECT C05 3 C03 C06 H051 CONECT C06 3 C05 C07 C08 CONECT C07 3 C11 C01 C06 CONECT C08 3 C06 N09 O14 CONECT N09 2 C10 C08 CONECT O12 2 C11 C13 CONECT O14 2 C08 C15 CONECT C15 4 O14 C16 C17 H151 CONECT C16 4 C15 N22 H161 H162 CONECT C17 4 C15 C18 H171 H172 CONECT C18 4 C17 C19 N22 H181 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C43 H211 CONECT N22 3 C16 C18 C23 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 N26 C34 H251 CONECT N26 3 C25 C27 H261 CONECT C27 3 N26 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 C30 CONECT C30 4 O29 C31 C32 C33 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT C33 4 C30 H331 H332 H333 CONECT C34 4 C25 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 4 C40 C42 C43 H411 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 N21 C41 C42 C44 CONECT C44 3 C43 O45 N46 CONECT O45 1 C44 CONECT N46 3 C44 S47 H461 CONECT S47 4 N46 O48 O49 C50 CONECT O48 2 S47 H1 CONECT O49 2 S47 H2 CONECT C50 4 S47 C51 C52 H501 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C50 C51 H521 H522 CONECT H101 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H051 1 C05 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H211 1 N21 CONECT H251 1 C25 CONECT H261 1 N26 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H461 1 N46 CONECT H1 1 O48 CONECT H2 1 O49 CONECT H501 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 END HET 3M7 100 HETNAM 3M7 tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-m HETNAM 2 3M7 ethoxyisoquinolin-1-yl)oxy]-14a-{[cyclopropyl(dihydroxy HETNAM 3 3M7 )-lambda~4~-sulfanyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7, HETNAM 4 3M7 8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[ HETNAM 5 3M7 e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamat HETNAM 6 3M7 e FORMUL 3M7 C36 H48 Cl1 N5 O9 S1 RESIDUE 3M8 25 CONECT OAQ 2 SAN H8 CONECT SAN 4 OAQ OAO OAP CAM CONECT OAO 1 SAN CONECT OAP 1 SAN CONECT CAM 4 SAN CAL H1 H2 CONECT CAL 4 CAM SAK H3 H4 CONECT SAK 2 CAL CAB CONECT CAB 3 SAK CAC CAA CONECT CAC 3 CAB CAD H5 CONECT CAD 3 CAC OAI CAE CONECT OAI 2 CAD H6 CONECT CAE 3 CAD CAF H7 CONECT CAF 3 CAE FAH CAA CONECT FAH 1 CAF CONECT CAA 3 CAB CAF CAG CONECT CAG 2 CAA NAJ CONECT NAJ 1 CAG CONECT H1 1 CAM CONECT H2 1 CAM CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAC CONECT H6 1 OAI CONECT H7 1 CAE CONECT H8 1 OAQ END HET 3M8 25 HETNAM 3M8 2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesul HETNAM 2 3M8 fonic acid FORMUL 3M8 C9 H8 F1 N1 O4 S2 RESIDUE 3MA 19 CONECT N9 3 C4 C8 HN9 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 CN3 C2 CONECT CN3 4 N3 H31 H32 H33 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT HN9 1 N9 CONECT H31 1 CN3 CONECT H32 1 CN3 CONECT H33 1 CN3 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 END HET 3MA 19 HETNAM 3MA 6-AMINO-3-METHYLPURINE FORMUL 3MA C6 H8 N5 1+ RESIDUE 3MB 20 CONECT C3 3 O3 C2 C4 CONECT O3 2 C3 C7 CONECT C7 4 O3 H71 H72 H73 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C C6 CONECT C 3 C1 O N CONECT O 1 C CONECT N 3 C HN1 HN2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2 1 C2 CONECT HN1 1 N CONECT HN2 1 N CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 END HET 3MB 20 HETNAM 3MB 3-METHOXYBENZAMIDE FORMUL 3MB C8 H9 N1 O2 RESIDUE 3MC 17 CONECT N3 3 CN3 C2 C4 CONECT CN3 4 N3 H31 H32 H33 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H31 1 CN3 CONECT H32 1 CN3 CONECT H33 1 CN3 CONECT HN1 1 N1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 3MC 17 HETNAM 3MC 3-METHYLCYTOSINE FORMUL 3MC C5 H8 N3 O1 1+ RESIDUE 3MD 19 CONECT N 3 CA H H2 CONECT CB 4 CG CA CB1 HB CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT CA 4 N CB C HA CONECT CB1 4 CB HB11 HB12 HB13 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB 1 CB CONECT HD2 1 OD2 CONECT HA 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HXT 1 OXT END HET 3MD 19 HETNAM 3MD 2S,3S-3-METHYLASPARTIC ACID FORMUL 3MD C5 H9 N1 O4 RESIDUE 3ME 58 CONECT P 4 OP1 OP2 O5' OXT CONECT OP1 1 P CONECT OP2 2 P HO2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 HC6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' OD' HC'1 HC'2 CONECT OD' 2 CC' CE' CONECT CE' 4 OD' CF' HE'1 HE'2 CONECT CF' 4 CE' NG' HF'1 HF'2 CONECT NG' 3 CF' CI' CJ' CONECT CI' 4 NG' HI'1 HI'2 HI'3 CONECT CJ' 4 NG' HJ'1 HJ'2 HJ'3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO2 1 OP2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HC6 1 C6 CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HE'1 1 CE' CONECT HE'2 1 CE' CONECT HF'1 1 CF' CONECT HF'2 1 CF' CONECT HI'1 1 CI' CONECT HI'2 1 CI' CONECT HI'3 1 CI' CONECT HJ'1 1 CJ' CONECT HJ'2 1 CJ' CONECT HJ'3 1 CJ' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT OXT 2 P HXT CONECT HXT 1 OXT END HET 3ME 58 HETNAM 3ME 2'-O-{2-[2-(dimethylamino)ethoxy]ethyl}-5-methyluridine HETNAM 2 3ME 5'-(dihydrogen phosphate) FORMUL 3ME C16 H28 N3 O10 P1 RESIDUE 3MF 27 CONECT C1 4 C2 O1 H11 H12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O3 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT O2 1 C2 CONECT O3 2 C3 C7 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET 3MF 27 HETNAM 3MF 3-O-METHYLFRUCTOSE IN LINEAR FORM FORMUL 3MF C7 H14 O6 RESIDUE 3MG 27 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 C7 CONECT C7 4 O3 H71 H72 H73 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 END HET 3MG 27 HETNAM 3MG 3-O-methyl-beta-D-glucopyranose FORMUL 3MG C7 H14 O6 RESIDUE 3MH 16 CONECT S1 1 C1 CONECT C1 3 S1 C2 N1 CONECT C2 3 C1 C6 C3 CONECT C6 4 C2 H1 H2 H3 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 N1 H6 CONECT N1 3 C1 C5 O1 CONECT O1 2 N1 H7 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 O1 END HET 3MH 16 HETNAM 3MH 1-hydroxy-3-methylpyridine-2(1H)-thione FORMUL 3MH C6 H7 N1 O1 S1 RESIDUE 3MI 27 CONECT OAA 2 CAM HOAA CONECT OAB 1 CAM CONECT CAE 3 CAF CAP HAE CONECT CAF 3 CAE CAS HAF CONECT CAG 3 CAN CAO HAG CONECT CAH 3 CAN CAQ HAH CONECT CAI 3 CAO CAQ HAI CONECT CAJ 3 CAP CAT HAJ CONECT NAK 2 CAR CAS CONECT OAL 2 CAR CAT CONECT CAM 3 OAA OAB CAP CONECT CAN 3 CAG CAH CLC CONECT CAO 3 CAG CAI CLD CONECT CAP 3 CAE CAJ CAM CONECT CAQ 3 CAH CAI CAR CONECT CAR 3 NAK OAL CAQ CONECT CAS 3 CAF NAK CAT CONECT CAT 3 CAJ OAL CAS CONECT CLC 1 CAN CONECT CLD 1 CAO CONECT HOAA 1 OAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET 3MI 27 HETSYN 3MI Tafamidis HETNAM 3MI 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic aci HETNAM 2 3MI d FORMUL 3MI C14 H7 Cl2 N1 O3 RESIDUE 3ML 19 CONECT CAA 4 CAI HAA HAAA HAAB CONECT CAI 3 CAA CAE CAK CONECT CAE 3 CAI CAJ HAE CONECT CAJ 3 CAE OAC OAG CONECT OAC 1 CAJ CONECT OAG 2 CAJ CAK CONECT CAK 4 CAI OAG CAF HAK CONECT CAF 4 CAK CAH HAF HAFA CONECT CAH 3 CAF OAD OAB CONECT OAD 1 CAH CONECT OAB 2 CAH HOAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAE 1 CAE CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HOAB 1 OAB END HET 3ML 19 HETSYN 3ML 3-methylmuconolactone HETNAM 3ML [(2S)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid FORMUL 3ML C7 H8 O4 RESIDUE 3MM 30 CONECT CAA 4 SAI H1AA H2AA H3AA CONECT SAI 2 CAA CAG CONECT CAG 4 SAI CAH H1AG H2AG CONECT CAH 4 CAG CAK H1AH H2AH CONECT CAK 4 CAH CAJ NAL HAK CONECT CAJ 3 CAK OAF OXT CONECT OAF 1 CAJ CONECT NAL 4 CAK CAB CAC CAD CONECT CAB 4 NAL H1AB H2AB H3AB CONECT CAC 4 NAL H1AC H2AC H3AC CONECT CAD 4 NAL H1AD H2AD H3AD CONECT OXT 2 CAJ HOXT CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H3AA 1 CAA CONECT H1AG 1 CAG CONECT H2AG 1 CAG CONECT H1AH 1 CAH CONECT H2AH 1 CAH CONECT HAK 1 CAK CONECT H1AB 1 CAB CONECT H2AB 1 CAB CONECT H3AB 1 CAB CONECT H1AC 1 CAC CONECT H2AC 1 CAC CONECT H3AC 1 CAC CONECT H1AD 1 CAD CONECT H2AD 1 CAD CONECT H3AD 1 CAD CONECT HOXT 1 OXT END HET 3MM 30 HETSYN 3MM N,N,N-TRIMETHYL-L-METHIONINE HETNAM 3MM (1R)-1-CARBOXY-N,N,N-TRIMETHYL-3-(METHYLSULFANYL)PROPAN HETNAM 2 3MM -1-AMINIUM FORMUL 3MM C8 H18 N1 O2 S1 1+ RESIDUE 3MN 60 CONECT C2 4 N4 C1 H21A H22 CONECT N4 3 C2 C29 C21 CONECT C29 3 N4 N5 H29 CONECT C21 3 N4 C30 H21 CONECT C30 3 C21 N5 H30 CONECT N5 2 C29 C30 CONECT C1 4 C2 C16 H11 H12A CONECT C16 4 C1 N1 H161 H162 CONECT C18 3 N2 N1 O1 CONECT N2 3 C18 C14 C11 CONECT C14 4 N2 C4 C25 C28 CONECT C4 3 C14 N1 O2 CONECT N1 3 C16 C18 C4 CONECT O1 1 C18 CONECT O2 1 C4 CONECT C11 4 N2 C19 H111 H112 CONECT C19 3 C11 C12 C6 CONECT C12 3 C19 C15 H12 CONECT C15 3 C12 C23 C7 CONECT C23 3 C15 C5 H23 CONECT C5 3 C23 C6 H5 CONECT C6 3 C19 C5 H6 CONECT C7 2 C15 N3 CONECT N3 1 C7 CONECT C20 3 C13 C26 H20 CONECT C13 3 C20 C17 H13 CONECT C17 3 C13 C24 C27 CONECT C24 3 C17 C25 C10 CONECT C25 3 C14 C24 C26 CONECT C26 3 C20 C25 H26 CONECT C27 3 C17 C8 H27 CONECT C8 3 C27 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C24 C9 H10 CONECT C28 4 C14 H281 H282 H283 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H29 1 C29 CONECT H21 1 C21 CONECT H30 1 C30 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H20 1 C20 CONECT H13 1 C13 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 3MN 60 HETNAM 3MN 3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-NAPHTH HETNAM 2 3MN YL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL)BENZONITRILE FORMUL 3MN C28 H25 N5 O2 RESIDUE 3MO 14 CONECT N2 3 C1 C3 C7 CONECT C4 4 O5 C3 H41 H42 CONECT O6 1 C1 CONECT C1 3 N2 O6 O5 CONECT O5 2 C4 C1 CONECT C3 4 N2 C4 H31 H32 CONECT C7 4 N2 H71 H72 H73 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET 3MO 14 HETSYN 3MO 3-METHYL-2-OXAZOLIDINONE HETNAM 3MO 3-METHYL-1,3-OXAZOLIDIN-2-ONE FORMUL 3MO C4 H7 N1 O2 RESIDUE 3MP 14 CONECT CB 4 CG HB1 HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 NE2 HZ CONECT NE2 2 CD2 CZ CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 CZ END HET 3MP 14 HETNAM 3MP 3-METHYLPYRIDINE FORMUL 3MP C6 H7 N1 RESIDUE 3MQ 19 CONECT C10 3 S09 C11 H10 CONECT C01 3 C02 O05 C08 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 N04 C06 CONECT N04 2 C03 O05 CONECT O05 2 C01 N04 CONECT C06 4 C03 O07 H06 H06A CONECT O07 2 C06 HO07 CONECT C08 3 C01 S09 C12 CONECT S09 2 C10 C08 CONECT C11 3 C10 C12 H11 CONECT C12 3 C08 C11 H12 CONECT H10 1 C10 CONECT H02 1 C02 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT HO07 1 O07 CONECT H11 1 C11 CONECT H12 1 C12 END HET 3MQ 19 HETNAM 3MQ (5-thiophen-2-ylisoxazol-3-yl)methanol FORMUL 3MQ C8 H7 N1 O2 S1 RESIDUE 3MR 79 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C3 C33 CONECT C3 3 N2 O4 C5 CONECT O4 1 C3 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C9 N15 H7 CONECT C9 4 C7 C10 C14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT N15 3 C7 C16 C31 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C18 C29 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O20 C27 CONECT O20 2 C19 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C19 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C17 C28 N30 CONECT N30 2 C29 C31 CONECT C31 3 N15 N30 N32 CONECT N32 3 C31 H321 H322 CONECT C33 4 N2 C34 C38 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C33 C37 H381 H382 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 END HET 3MR 79 HETNAM 3MR (4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYC HETNAM 2 3MR LOHEXYL-N-METHYLBUTANAMIDE FORMUL 3MR C31 H42 N4 O2 RESIDUE 3MS 56 CONECT C4 3 C10 C1 H4 CONECT C5 3 C8 C9 H5 CONECT C6 3 N22 C1 H6 CONECT C7 3 C9 N21 C2 CONECT C8 3 C5 N25 C3 CONECT C10 3 C4 C11 N22 CONECT C13 3 N23 N21 C12 CONECT C15 4 C20 H15 H15A H15B CONECT C17 4 S33 H17 H17A H17B CONECT C20 4 C15 C18 C16 H20 CONECT O30 1 S33 CONECT S33 4 C17 O30 O29 N25 CONECT O29 1 S33 CONECT N25 3 C8 S33 HN25 CONECT C3 3 C8 C2 H3 CONECT C9 3 C5 C7 S32 CONECT S32 4 C9 O27 O28 N23 CONECT O27 1 S32 CONECT O28 1 S32 CONECT N23 3 C13 S32 HN23 CONECT N21 2 C7 C13 CONECT C2 3 C7 C3 H2 CONECT C12 3 C13 C11 C14 CONECT C11 3 C10 C12 O31 CONECT O31 2 C11 HO31 CONECT C14 3 C12 O26 N24 CONECT O26 1 C14 CONECT N24 3 C14 N22 C19 CONECT N22 3 C6 C10 N24 CONECT C1 3 C4 C6 H1 CONECT C19 4 N24 C18 H19 H19A CONECT C18 4 C20 C19 H18 H18A CONECT C16 4 C20 H16 H16A H16B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H20 1 C20 CONECT HN25 1 N25 CONECT H3 1 C3 CONECT HN23 1 N23 CONECT H2 1 C2 CONECT HO31 1 O31 CONECT H1 1 C1 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET 3MS 56 HETSYN 3MS N-{3-[4-Hydroxy-1-(3-methyl-butyl)-2-oxo-1,2-dihydro-py HETSYN 2 3MS rrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro-1lamb HETSYN 3 3MS da6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide HETNAM 3MS N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrr HETNAM 2 3MS olo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothi HETNAM 3 3MS adiazin-7-yl}methanesulfonamide FORMUL 3MS C20 H23 N5 O6 S2 RESIDUE 3MT 12 CONECT C1 4 N7 H11A H12 H13 CONECT N7 3 C1 C5 C8 CONECT C5 3 N7 C11 H5 CONECT C11 3 C5 S10 H11 CONECT S10 2 C11 C8 CONECT C8 3 N7 S10 H8 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H8 1 C8 END HET 3MT 12 HETNAM 3MT 3-METHYLTHIAZOLIUM ION FORMUL 3MT C4 H6 N1 S1 1+ RESIDUE 3MU 37 CONECT P 4 O5' OP1 OP2 O9 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C10 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C10 4 N3 H10 H10A H10B CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P H14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O9 2 P H15 CONECT H14 1 OP2 CONECT H15 1 O9 END HET 3MU 37 HETNAM 3MU 3-methyluridine 5'-(dihydrogen phosphate) FORMUL 3MU C10 H15 N2 O9 P1 RESIDUE 3MW 43 CONECT C10 3 C09 C11 H1 CONECT C21 3 C22 C19 H2 CONECT C22 3 C21 C23 H3 CONECT C24 3 C23 C25 H4 CONECT C23 3 C22 C24 N26 CONECT N26 3 C23 H5 H6 CONECT C25 3 C24 C19 H7 CONECT C19 3 C21 C25 C18 CONECT C18 3 C19 O20 N13 CONECT O20 1 C18 CONECT N13 3 C18 C12 H8 CONECT C12 4 N13 C14 C03 H9 CONECT C14 3 C12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 O17 H10 CONECT O17 2 N16 H11 CONECT C03 3 C12 C04 C02 CONECT C04 3 C03 C05 H12 CONECT C05 3 C04 C06 H13 CONECT C02 3 C03 C01 H14 CONECT C01 3 C02 C06 H15 CONECT C06 3 C05 C01 N07 CONECT N07 3 C06 N08 C11 CONECT N08 2 N07 C09 CONECT C09 3 C10 N08 H16 CONECT C11 3 C10 N07 H17 CONECT H1 1 C10 CONECT H2 1 C21 CONECT H3 1 C22 CONECT H4 1 C24 CONECT H5 1 N26 CONECT H6 1 N26 CONECT H7 1 C25 CONECT H8 1 N13 CONECT H9 1 C12 CONECT H10 1 N16 CONECT H11 1 O17 CONECT H12 1 C04 CONECT H13 1 C05 CONECT H14 1 C02 CONECT H15 1 C01 CONECT H16 1 C09 CONECT H17 1 C11 END HET 3MW 43 HETNAM 3MW 4-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol HETNAM 2 3MW -1-yl)phenyl]ethyl}benzamide FORMUL 3MW C18 H17 N5 O3 RESIDUE 3MY 24 CONECT OBD 2 CZ HBD CONECT CZ 3 OBD CE2 CE1 CONECT CE2 3 CZ CD2 CL CONECT CD2 3 CE2 CG HD2 CONECT CL 1 CE2 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT OXT 2 C HXT CONECT HBD 1 OBD CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET 3MY 24 HETNAM 3MY 3-chloro-D-tyrosine FORMUL 3MY C9 H10 Cl1 N1 O3 RESIDUE 3N1 24 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C23 CONECT C3 3 C2 C5 H3 CONECT C5 3 C3 C6 C9 CONECT C6 3 C5 S7 C21 CONECT S7 2 C6 C8 CONECT C8 3 S7 C9 C14 CONECT C9 3 C5 C8 C10 CONECT C10 4 C9 H10 H10A H10B CONECT C14 4 C8 C17 H14 H14A CONECT C17 3 C14 O18 O19 CONECT O18 2 C17 HO18 CONECT O19 1 C17 CONECT C21 3 C6 C23 H21 CONECT C23 3 C2 C21 H23 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO18 1 O18 CONECT H21 1 C21 CONECT H23 1 C23 END HET 3N1 24 HETNAM 3N1 (5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid FORMUL 3N1 C11 H9 Cl1 O2 S1 RESIDUE 3N2 21 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C20 CONECT C3 3 C2 C5 H3 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 S7 C18 CONECT S7 2 C6 C8 CONECT C8 3 S7 C10 H8 CONECT C10 3 C5 C8 C11 CONECT C11 4 C10 C14 H11 H11A CONECT C14 3 C11 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 HO16 CONECT C18 3 C6 C20 H18 CONECT C20 3 C2 C18 H20 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO16 1 O16 CONECT H18 1 C18 CONECT H20 1 C20 END HET 3N2 21 HETNAM 3N2 (5-chloro-1-benzothiophen-3-yl)acetic acid FORMUL 3N2 C10 H7 Cl1 O2 S1 RESIDUE 3N3 37 CONECT N1 3 C2 C8 C21 CONECT C2 4 N1 C4 C17 H2 CONECT C4 4 C2 C7 H4 H4A CONECT C7 3 C4 C8 C15 CONECT C8 3 N1 C7 C9 CONECT C9 3 C8 C11 H9 CONECT C11 3 C9 C13 H11 CONECT C13 3 C11 C15 H13 CONECT C15 3 C7 C13 H15 CONECT C17 3 C2 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 HO19 CONECT C21 3 N1 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C27 H24 H24A CONECT C27 3 C24 C28 C36 CONECT C28 3 C27 C30 H28 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 3 C27 C34 H36 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HO19 1 O19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 END HET 3N3 37 HETNAM 3N3 (2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-ca HETNAM 2 3N3 rboxylic acid FORMUL 3N3 C17 H15 N1 O4 RESIDUE 3N4 27 CONECT S1 2 C2 C19 CONECT C2 3 S1 C3 C8 CONECT C3 3 C2 C4 C18 CONECT C4 3 C3 C5 C16 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C8 H6 CONECT C8 3 C2 C6 H8 CONECT C10 3 C5 C12 H10 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C4 C14 H16 CONECT C18 3 C3 C19 C21 CONECT C19 3 S1 C18 H19 CONECT C21 4 C18 C24 H21 H21A CONECT C24 3 C21 O25 O26 CONECT O25 2 C24 HO25 CONECT O26 1 C24 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO25 1 O25 END HET 3N4 27 HETNAM 3N4 naphtho[2,1-b]thiophen-1-ylacetic acid FORMUL 3N4 C14 H10 O2 S1 RESIDUE 3N5 37 CONECT N1 3 C2 C8 C21 CONECT C2 4 N1 C4 C17 H2 CONECT C4 4 C2 C7 H4 H4A CONECT C7 3 C4 C8 C15 CONECT C8 3 N1 C7 C9 CONECT C9 3 C8 C11 H9 CONECT C11 3 C9 C13 H11 CONECT C13 3 C11 C15 H13 CONECT C15 3 C7 C13 H15 CONECT C17 3 C2 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 HO19 CONECT C21 3 N1 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C27 H24 H24A CONECT C27 3 C24 C28 C36 CONECT C28 3 C27 C30 H28 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 3 C27 C34 H36 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HO19 1 O19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 END HET 3N5 37 HETNAM 3N5 (2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-ca HETNAM 2 3N5 rboxylic acid FORMUL 3N5 C17 H15 N1 O4 RESIDUE 3N6 101 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 N8 C43 H6 CONECT N8 3 C6 C9 HN8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C13 N23 H11 CONECT C13 4 C11 C14 H13 H13A CONECT C14 3 C13 C15 C22 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 BR17 C18 CONECT BR17 1 C16 CONECT C18 3 C16 O19 C20 CONECT O19 2 C18 HO19 CONECT C20 3 C18 BR21 C22 CONECT BR21 1 C20 CONECT C22 3 C14 C20 H22 CONECT N23 3 C11 C24 HN23 CONECT C24 3 N23 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 C31 CONECT C27 4 N26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 N32 H29 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 N26 C30 H31 H31A CONECT N32 3 C29 C33 C41 CONECT C33 4 N32 C34 H33 H33A CONECT C34 3 C33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 N40 CONECT N40 3 C39 C41 HN40 CONECT C41 3 N32 N40 O42 CONECT O42 1 C41 CONECT C43 3 C6 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 C46 C50 CONECT C46 4 N45 C47 H46 H46A CONECT C47 4 C46 N48 H47 H47A CONECT N48 3 C47 C49 C51 CONECT C49 4 N48 C50 H49 H49A CONECT C50 4 N45 C49 H50 H50A CONECT C51 3 N48 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 N54 H53 CONECT N54 2 C53 C55 CONECT C55 3 N54 C56 H55 CONECT C56 3 C51 C55 H56 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT HO19 1 O19 CONECT H22 1 C22 CONECT HN23 1 N23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HN40 1 N40 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H56 1 C56 END HET 3N6 101 HETSYN 3N6 Olcegepant HETNAM 3N6 N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbon HETNAM 2 3N6 yl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroqui HETNAM 3 3N6 nazolin-3(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamid HETNAM 4 3N6 e FORMUL 3N6 C38 H47 Br2 N9 O5 RESIDUE 3N7 44 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 N28 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 N15 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 N10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 C12 CONECT N9 3 C8 N10 HN9 CONECT N10 2 C6 N9 CONECT C12 4 C8 C13 C14 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C12 C13 H14 H14A CONECT N15 2 C4 C16 CONECT C16 3 N15 N17 N28 CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 C19 C27 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 C26 CONECT N22 3 C21 N24 HN22 CONECT N24 2 N22 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C21 C25 C27 CONECT C27 3 C18 C26 H27 CONECT N28 2 C2 C16 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H27 1 C27 CONECT HN9 1 N9 CONECT HN22 1 N22 END HET 3N7 44 HETNAM 3N7 N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-1H-indazol-5- HETNAM 2 3N7 yl-6-methylpyrimidine-2,4-diamine FORMUL 3N7 C18 H18 N8 RESIDUE 3N8 14 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 F9 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT O7 2 C1 H4 CONECT O8 2 C2 H5 CONECT F9 1 C4 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 O7 CONECT H5 1 O8 END HET 3N8 14 HETNAM 3N8 4-fluorobenzene-1,2-diol FORMUL 3N8 C6 H5 F1 O2 RESIDUE 3N9 16 CONECT C1 3 C2 C6 O1 CONECT C2 4 C1 C3 O2 O3 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 F4 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT O2 2 C2 H4 CONECT O3 2 C2 O4 CONECT O4 2 O3 H5 CONECT O1 1 C1 CONECT F4 1 C4 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 O2 CONECT H5 1 O4 END HET 3N9 16 HETNAM 3N9 (6S)-4-fluoro-6-hydroperoxy-6-hydroxycyclohexa-2,4-dien HETNAM 2 3N9 -1-one FORMUL 3N9 C6 H5 F1 O4 RESIDUE 3NA 37 CONECT C2 3 C4 C5 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C2 C7 N15 CONECT C5 3 C2 C6 H5 CONECT C6 3 C3 C5 H6 CONECT C7 3 C3 C4 C11 CONECT C11 3 C7 C16 C17 CONECT C13 3 S14 C17 N36 CONECT S14 2 C13 C27 CONECT N15 3 C4 C16 C20 CONECT C16 3 C11 N15 H16 CONECT C17 4 C11 C13 H171 H172 CONECT F19 1 C28 CONECT C20 4 N15 C32 H201 H202 CONECT F22 1 C26 CONECT F23 1 C29 CONECT C24 3 C26 C27 N36 CONECT C25 3 C28 C29 H25 CONECT C26 3 F22 C24 C29 CONECT C27 3 S14 C24 C28 CONECT C28 3 F19 C25 C27 CONECT C29 3 F23 C25 C26 CONECT C32 3 C20 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 H34 CONECT N36 2 C13 C24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 C25 CONECT H34 1 O34 END HET 3NA 37 HETSYN 3NA 3-[(4,5,7-TRIFLUOROBENZOTHIAZOL-2-YL)METHYL]INDOLE-N-AC HETSYN 2 3NA ETIC ACID HETNAM 3NA {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-I HETNAM 2 3NA NDOL-1-YL}ACETIC ACID FORMUL 3NA C18 H11 F3 N2 O2 S1 RESIDUE 3NC 40 CONECT C1 4 C2 C6 C20 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 N22 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT C7 3 C8 C12 C13 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 H10 CONECT N11 3 C10 C12 HN11 CONECT C12 3 C7 N11 O17 CONECT C13 3 C7 C14 H13 CONECT C14 3 C13 C15 CL18 CONECT C15 3 C14 C16 N19 CONECT C16 3 C8 C15 H16 CONECT O17 1 C12 CONECT CL18 1 C14 CONECT N19 3 C15 C20 HN19 CONECT C20 3 C1 N19 O21 CONECT O21 1 C20 CONECT N22 3 C4 HN22 HN2A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT HN19 1 N19 CONECT HN22 1 N22 CONECT HN2A 1 N22 END HET 3NC 40 HETNAM 3NC cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6- HETNAM 2 3NC yl)cyclohexanecarboxamide FORMUL 3NC C16 H18 Cl1 N3 O2 RESIDUE 3ND 44 CONECT C1 3 N2 C4 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C6 O25 CONECT C4 4 C1 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C3 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 CL26 CONECT C9 3 C8 C10 N11 CONECT C10 3 C5 C9 H10 CONECT N11 3 C9 C12 HN11 CONECT C12 3 N11 C13 O27 CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C13 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT CL24 1 C21 CONECT O25 1 C3 CONECT CL26 1 C8 CONECT O27 1 C12 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 END HET 3ND 44 HETNAM 3ND (3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)- HETNAM 2 3ND 4-(4-chlorophenyl)pyrrolidine-3-carboxamide FORMUL 3ND C20 H17 Cl2 N3 O2 RESIDUE 3NE 31 CONECT C4 3 C6 C7 H4 CONECT C5 3 C8 C9 H5 CONECT C6 3 C4 C2 C11 CONECT C7 3 C4 C13 C3 CONECT C8 3 C5 C10 C14 CONECT C10 3 C8 C11 C12 CONECT C13 4 C7 F19 F20 F21 CONECT C1 3 C2 C3 H1 CONECT C2 3 C6 C1 H2 CONECT C3 3 C7 C1 H3 CONECT C9 3 C5 N16 O18 CONECT C11 3 C6 C10 N17 CONECT C12 3 C10 N15 N16 CONECT C14 4 C8 F22 F23 F24 CONECT N15 3 C12 N17 HN15 CONECT N16 3 C9 C12 HN16 CONECT N17 2 C11 N15 CONECT O18 1 C9 CONECT F19 1 C13 CONECT F20 1 C13 CONECT F21 1 C13 CONECT F22 1 C14 CONECT F23 1 C14 CONECT F24 1 C14 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN16 1 N16 CONECT HN15 1 N15 END HET 3NE 31 HETNAM 3NE 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-d HETNAM 2 3NE ihydro-6H-pyrazolo[3,4-b]pyridin-6-one FORMUL 3NE C14 H7 F6 N3 O1 RESIDUE 3NF 29 CONECT O1 1 C2 CONECT C2 3 O1 C3 N4 CONECT C3 4 C2 H3 H3A H3B CONECT N4 3 C2 C5 H2 CONECT C5 4 N4 C6 C9 H5 CONECT C6 3 C5 O7 OXT CONECT O7 1 C6 CONECT OXT 2 C6 HXT CONECT C9 4 C5 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O16 2 C13 HO16 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H2 1 N4 CONECT H5 1 C5 CONECT HXT 1 OXT CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO16 1 O16 END HET 3NF 29 HETNAM 3NF N-acetyl-L-tyrosine FORMUL 3NF C11 H13 N1 O4 RESIDUE 3NG 37 CONECT C1 3 C2 C6 N9 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C23 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C10 C14 CONECT C8 3 C2 C7 C13 CONECT N9 2 C1 C10 CONECT C10 3 C7 N9 N15 CONECT C11 3 N12 C14 H11 CONECT N12 2 C11 C13 CONECT C13 3 C8 N12 H13 CONECT C14 3 C7 C11 H14 CONECT N15 3 C10 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 CL22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT CL22 1 C18 CONECT C23 3 C5 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 HO25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO25 1 O25 END HET 3NG 37 HETNAM 3NG 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-c HETNAM 2 3NG arboxylic acid FORMUL 3NG C19 H12 Cl1 N3 O2 RESIDUE 3NH 89 CONECT O2 2 C1 HO2 CONECT C1 4 O2 O1 N1 H1 CONECT O1 2 C1 C20 CONECT C20 4 O1 C22 C19 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C19 CONECT C19 4 C20 C28 C35 H19 CONECT C35 4 C19 C17 C30 H35 CONECT C17 3 C35 O18 C09 CONECT O18 1 C17 CONECT C09 4 C17 N29 C10 C08 CONECT N29 3 C09 C30 H29 CONECT C30 4 C35 N29 H301 H302 CONECT C10 4 C09 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C08 4 C09 C06 H081 H082 CONECT C06 4 C08 O07 C05 H06 CONECT O07 2 C06 H07 CONECT C05 4 C06 NP4 C36 H05 CONECT NP4 3 C05 C02 HP4 CONECT C02 3 NP4 O03 O01 CONECT O03 1 C02 CONECT O01 2 C02 C44 CONECT C44 4 O01 C45 C48 H44 CONECT C45 4 C44 O46 H451 H452 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 H471 H472 CONECT C48 4 C44 C47 H481 H482 CONECT C36 4 C05 C37 H361 H362 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT N1 3 C1 HN11 HN12 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H19 1 C19 CONECT H35 1 C35 CONECT H29 1 N29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H06 1 C06 CONECT H07 1 O07 CONECT H05 1 C05 CONECT HP4 1 NP4 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 3NH 89 HETNAM 3NH (3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AM HETNAM 2 3NH INO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BE HETNAM 3 3NH NZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARB HETNAM 4 3NH AMATE FORMUL 3NH C36 H43 N3 O7 RESIDUE 3NI 1 END HET 3NI 1 HETNAM 3NI NICKEL (III) ION FORMUL 3NI Ni1 3+ RESIDUE 3NJ 13 CONECT C1 3 C6 O3 O1 CONECT C2 3 C3 O3 O2 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 F4 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT O3 2 C1 C2 CONECT F4 1 C4 CONECT O2 1 C2 CONECT O1 1 C1 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C6 END HET 3NJ 13 HETNAM 3NJ 4-fluorooxepine-2,7-dione FORMUL 3NJ C6 H3 F1 O3 RESIDUE 3NK 32 CONECT C14 4 C13 H141 H142 H143 CONECT C13 3 C14 C12 ONA CONECT C12 4 C13 C11 H121 H122 CONECT C11 3 C12 O11 C2 CONECT O11 1 C11 CONECT C2 3 C11 C1 C3 CONECT C1 3 C2 C9 H1 CONECT C9 3 C1 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 O6 C5 CONECT O6 2 C6 C15 CONECT C15 4 O6 H151 H152 H153 CONECT C5 3 C6 C10 H5 CONECT C10 3 C9 C5 C4 CONECT C4 3 C10 C3 H4 CONECT C3 3 C2 C4 H3 CONECT ONA 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H4 1 C4 CONECT H153 1 C15 END HET 3NK 32 HETNAM 3NK 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE FORMUL 3NK C15 H14 O3 RESIDUE 3NL 58 CONECT C30 3 C26 N29 H301 CONECT C27 3 C26 N28 H271 CONECT C26 3 C30 C27 N25 CONECT C31 4 N29 C32 C35 H311 CONECT C23 3 C21 O24 N25 CONECT C13 3 C12 N14 H131 CONECT C16 3 C12 N15 H161 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C07 CONECT C03 3 C02 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 H061 CONECT C07 3 C02 C06 N08 CONECT N08 3 C07 C09 H081 CONECT C09 3 N08 O10 N11 CONECT O10 1 C09 CONECT N11 3 C09 C12 H111 CONECT C12 3 C13 C16 N11 CONECT N14 2 C13 N15 CONECT N15 3 C16 N14 C17 CONECT C17 3 N15 C18 C22 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C23 C20 C22 CONECT C22 3 C17 C21 H221 CONECT O24 1 C23 CONECT N25 3 C26 C23 H251 CONECT N28 2 C27 N29 CONECT N29 3 C30 C31 N28 CONECT C32 4 C31 C33 H322 H321 CONECT C33 4 C32 N34 H332 H331 CONECT N34 3 C33 C35 H341 CONECT C35 4 C31 N34 H351 H352 CONECT H301 1 C30 CONECT H271 1 C27 CONECT H311 1 C31 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H061 1 C06 CONECT H081 1 N08 CONECT H111 1 N11 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H221 1 C22 CONECT H251 1 N25 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H341 1 N34 CONECT H351 1 C35 CONECT H352 1 C35 END HET 3NL 58 HETNAM 3NL 3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl HETNAM 2 3NL )-N-{1-[(3S)-pyrrolidin-3-yl]-1H-pyrazol-4-yl}benzamide FORMUL 3NL C24 H23 Cl1 N8 O2 RESIDUE 3NM 26 CONECT N 2 C2 C3 CONECT P 4 O3 O4 O5 O6 CONECT S 2 C3 C5 CONECT C1 4 C2 H1 H1A H1B CONECT O1 1 C4 CONECT C2 3 N C1 C5 CONECT O2 2 C4 HO2 CONECT C3 3 N S C4 CONECT O3 2 P C7 CONECT C4 3 O1 O2 C3 CONECT O4 1 P CONECT C5 3 S C2 C6 CONECT O5 2 P HO5 CONECT C6 4 C5 C7 H6 H6A CONECT O6 2 P HO6 CONECT C7 4 O3 C6 H7 H7A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 END HET 3NM 26 HETNAM 3NM 4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carbo HETNAM 2 3NM xylic acid FORMUL 3NM C7 H10 N1 O6 P1 S1 RESIDUE 3NP 13 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O4 1 N1 CONECT O3 1 N1 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 O4 O3 C3 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET 3NP 13 HETNAM 3NP 3-NITROPROPANOIC ACID FORMUL 3NP C3 H5 N1 O4 RESIDUE 3NS 60 CONECT C1 4 C2 N4 H1 H1A CONECT C2 4 C1 N1 H2 H2A CONECT N1 3 C2 C3 HN1 CONECT C14 3 C15 C19 N3 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 N4 CONECT N3 2 C14 C20 CONECT N4 3 C1 C19 C20 CONECT C20 3 N3 N4 C21 CONECT C21 4 C20 H21 H21A H21B CONECT C3 3 N1 O1 C4 CONECT O1 1 C3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 C8 C9 H6 CONECT C7 3 C5 O2 N2 CONECT O2 1 C7 CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT C13 4 O5 C10 H13 H13A CONECT N2 3 C7 C10 HN2 CONECT O5 2 C13 HO5 CONECT C10 4 C13 N2 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 O3 O4 CONECT O3 2 C12 HO3 CONECT O4 1 C12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN1 1 N1 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN2 1 N2 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO3 1 O3 END HET 3NS 60 HETNAM 3NS (3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol HETNAM 2 3NS -1-yl)ethyl]amino}-2-(1-methylethyl)-4-oxobutanoyl]amin HETNAM 3 3NS o}butanoic acid FORMUL 3NS C21 H30 N4 O5 RESIDUE 3NT 17 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 H7C1 H7C2 H7C3 CONECT N3 3 C3 O1N O2N CONECT O1N 1 N3 CONECT O2N 1 N3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET 3NT 17 HETNAM 3NT 3-NITROTOLUENE FORMUL 3NT C7 H7 N1 O2 RESIDUE 3NU 46 CONECT C1 3 C2 C3 C5 CONECT N1 3 C2 N2 HN1 CONECT C2 3 C1 N1 H2 CONECT N2 2 N1 C3 CONECT C3 3 C1 N2 C8 CONECT N3 2 C4 C7 CONECT C4 3 N3 N4 N5 CONECT N4 2 C4 C5 CONECT C5 3 C1 N4 C6 CONECT N5 3 C4 C11 HN5 CONECT C6 3 C5 C7 H6 CONECT N6 3 C13 C14 C16 CONECT C7 3 N3 C6 H7 CONECT C8 4 C3 C9 C10 H8 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 N5 C12 C15 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 N6 C12 H13 H13A CONECT C14 4 N6 C15 H14 H14A CONECT C15 4 C11 C14 H15 H15A CONECT C16 4 N6 H16 H16A H16B CONECT H2 1 C2 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN1 1 N1 END HET 3NU 46 HETSYN 3NU 4-(3-isopropyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4- HETSYN 2 3NU yl)pyrimidin-2-amine HETNAM 3NU 4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperi HETNAM 2 3NU din-4-yl)pyrimidin-2-amine FORMUL 3NU C16 H24 N6 RESIDUE 3NV 51 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C4 C6 CONECT CL1 1 C11 CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT N3 2 C5 C9 CONECT C4 4 N1 C3 H4 H4A CONECT N4 3 C9 C19 HN4 CONECT C5 3 N3 C6 H5 CONECT N5 3 N6 C11 HN5 CONECT C6 3 N1 C5 C7 CONECT N6 2 N5 C12 CONECT C7 3 C6 C8 H7 CONECT N7 2 C18 C19 CONECT C8 3 C7 C9 H8 CONECT N8 2 C16 C19 CONECT C9 3 N3 N4 C8 CONECT C10 3 C11 C12 C16 CONECT C11 3 CL1 N5 C10 CONECT C12 3 N6 C10 C13 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 3 N8 C10 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 N7 C17 H18 CONECT C19 3 N4 N7 N8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN5 1 N5 END HET 3NV 51 HETSYN 3NV 4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(piperazi HETSYN 2 3NV n-1-yl)pyridin-2-yl)pyrimidin-2-amine HETNAM 3NV 4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-pip HETNAM 2 3NV erazin-1-ylpyridin-2-yl)pyrimidin-2-amine FORMUL 3NV C19 H23 Cl1 N8 RESIDUE 3NW 68 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N16 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 C18 CONECT C7 3 C2 C8 S11 CONECT C8 3 C7 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 N9 S11 N12 CONECT S11 2 C7 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT N16 3 C4 C27 HN16 CONECT C17 3 C20 C21 H17 CONECT C18 3 C6 C19 C22 CONECT C19 3 C18 C20 C23 CONECT C20 3 C17 C19 H20 CONECT C21 3 C17 C22 H21 CONECT C22 3 C18 C21 H22 CONECT C23 4 C19 N29 H23 H23A CONECT C24 4 N25 H24 H24A H24B CONECT N25 3 C24 C26 C28 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 N16 C26 H27 H27A CONECT C28 4 N25 H28 H28A H28B CONECT N29 3 C23 C30 HN29 CONECT C30 3 N29 N31 O32 CONECT N31 3 C30 C33 HN31 CONECT O32 1 C30 CONECT C33 4 N31 C34 H33 H33A CONECT C34 4 C33 H34 H34A H34B CONECT H1 1 C1 CONECT H8 1 C8 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN29 1 N29 CONECT HN31 1 N31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 3NW 68 HETNAM 3NW 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methyl HETNAM 2 3NW ethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3- HETNAM 3 3NW ethylurea FORMUL 3NW C24 H34 N8 O1 S1 RESIDUE 3NY 16 CONECT N1 3 N2 C7A HN1 CONECT N2 2 N1 N3 CONECT N3 2 N2 C3A CONECT C4 3 C5 C3A H4 CONECT C5 3 C4 C6 NO1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT O11 1 NO1 CONECT O21 1 NO1 CONECT C3A 3 N3 C4 C7A CONECT C7A 3 N1 C7 C3A CONECT NO1 3 C5 O11 O21 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 END HET 3NY 16 HETNAM 3NY 5-nitro-1H-benzotriazole FORMUL 3NY C6 H4 N4 O2 RESIDUE 3NZ 57 CONECT O 1 C CONECT C 3 O CA N3' CONECT CA 4 C CB N H1 CONECT CB 4 CA CG H2 H3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 H4 CONECT CE2 3 CD2 CZ H5 CONECT CZ 3 CE2 OM CE1 CONECT OM 2 CZ CMZ CONECT CMZ 4 OM H6 H7 H8 CONECT CE1 3 CZ CD1 H9 CONECT CD1 3 CG CE1 H10 CONECT N 3 CA H11 H12 CONECT N3' 3 C C3' H14 CONECT C3' 4 N3' C4' C2' H15 CONECT C4' 4 C3' C5' O4' H16 CONECT C5' 4 C4' O5' H17 H18 CONECT O5' 2 C5' H19 CONECT C2' 4 C3' O2' C1' H20 CONECT O2' 2 C2' H21 CONECT C1' 4 C2' O4' N9 H22 CONECT O4' 2 C4' C1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H23 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H24 H25 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H26 CONECT N3 2 C4 C2 CONECT H1 1 CA CONECT H2 1 CB CONECT H3 1 CB CONECT H4 1 CD2 CONECT H5 1 CE2 CONECT H6 1 CMZ CONECT H7 1 CMZ CONECT H8 1 CMZ CONECT H9 1 CE1 CONECT H10 1 CD1 CONECT H11 1 N CONECT H12 1 N CONECT H14 1 N3' CONECT H15 1 C3' CONECT H16 1 C4' CONECT H17 1 C5' CONECT H18 1 C5' CONECT H19 1 O5' CONECT H20 1 C2' CONECT H21 1 O2' CONECT H22 1 C1' CONECT H23 1 C8 CONECT H24 1 N6 CONECT H25 1 N6 CONECT H26 1 C2 END HET 3NZ 57 HETNAM 3NZ 3'-deoxy-3'-[(O-methyl-L-tyrosyl)amino]adenosine FORMUL 3NZ C20 H25 N7 O5 RESIDUE 3O0 36 CONECT CLA 1 CAL CONECT NAA 3 CAH HNAA HNAB CONECT CAC 3 CAD CAM HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF CAO CONECT CAF 3 CAE CAG OAP CONECT CAG 3 CAF CAH SAQ CONECT CAH 3 NAA CAG NAI CONECT NAI 2 CAH CAR CONECT CAJ 3 CAK CAT HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CLA CAK CAV CONECT CAM 3 CAC CAN HAM CONECT CAN 3 CAM CAO NAX CONECT CAO 3 CAE CAN HAO CONECT OAP 1 CAF CONECT SAQ 2 CAG CAR CONECT CAR 3 NAI SAQ NAS CONECT NAS 3 CAR CAT HNAS CONECT CAT 3 CAJ NAS CAU CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAL CAU HAV CONECT OAW 1 NAX CONECT NAX 3 CAN OAW OAY CONECT OAY 1 NAX CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HNAS 1 NAS CONECT HAU 1 CAU CONECT HAV 1 CAV END HET 3O0 36 HETNAM 3O0 {4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3- HETNAM 2 3O0 nitrophenyl)methanone FORMUL 3O0 C16 H11 Cl1 N4 O3 S1 RESIDUE 3O2 74 CONECT C1 4 S1 C4 C5 C6 CONECT F1 1 C26 CONECT N1 3 C2 C3 C7 CONECT O1 2 C8 C9 CONECT S1 4 C1 O2 O3 C10 CONECT C2 4 N1 C5 H2 H2A CONECT F2 1 C26 CONECT N2 3 C6 O6 HN2 CONECT O2 1 S1 CONECT C3 4 N1 C4 H3 H3A CONECT F3 1 C26 CONECT N3 3 N4 N6 C18 CONECT O3 1 S1 CONECT C4 4 C1 C3 H4 H4A CONECT N4 2 N3 N5 CONECT O4 2 C11 C16 CONECT C5 4 C1 C2 H5 H5A CONECT N5 2 N4 C19 CONECT O5 1 C6 CONECT C6 3 C1 N2 O5 CONECT N6 2 N3 C19 CONECT O6 2 N2 HO6 CONECT C7 4 N1 C8 H7 H7A CONECT O7 2 C21 C26 CONECT C8 4 O1 C7 H8 H8A CONECT C9 4 O1 H9 H9A H9B CONECT C10 3 S1 C12 C13 CONECT C11 3 O4 C14 C15 CONECT C12 3 C10 C15 H12 CONECT C13 3 C10 C14 H13 CONECT C14 3 C11 C13 H14 CONECT C15 3 C11 C12 H15 CONECT C16 4 O4 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 N3 C17 H18 H18A CONECT C19 3 N5 N6 C20 CONECT C20 3 C19 C22 C23 CONECT C21 3 O7 C24 C25 CONECT C22 3 C20 C25 H22 CONECT C23 3 C20 C24 H23 CONECT C24 3 C21 C23 H24 CONECT C25 3 C21 C22 H25 CONECT C26 4 F1 F2 F3 O7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET 3O2 74 HETNAM 3O2 N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluorom HETNAM 2 3O2 ethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl HETNAM 3 3O2 }piperidine-4-carboxamide FORMUL 3O2 C26 H31 F3 N6 O7 S1 RESIDUE 3O3 33 CONECT N2 3 C4 HN2 HNXT CONECT N3 3 C7 C8 HN3 CONECT O3 1 C5 CONECT C4 4 N2 C5 C6 H4 CONECT OXT 2 C5 HXT CONECT C5 3 O3 C4 OXT CONECT O5 2 C11 HO5 CONECT C6 4 C4 C7 H6 H6A CONECT O6 1 C11 CONECT C7 4 N3 C6 H7 H7A CONECT O7 2 C12 HO7 CONECT C8 4 N3 C9 C11 H8 CONECT O8 1 C12 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C12 H10 H10A CONECT C11 3 O5 O6 C8 CONECT C12 3 O7 O8 C10 CONECT HN2 1 N2 CONECT HNXT 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HXT 1 OXT CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET 3O3 33 HETNAM 3O3 N-[(3S)-3-amino-3-carboxypropyl]-L-glutamic acid FORMUL 3O3 C9 H16 N2 O6 RESIDUE 3O4 52 CONECT O23 1 C22 CONECT C22 3 O23 N24 C19 CONECT N24 3 C22 C25 H24 CONECT C25 3 N24 C26 C90 CONECT C26 3 C25 C13 H26 CONECT C19 4 C22 H191 H192 H193 CONECT C17 3 C16 C90 H17 CONECT C16 3 C17 C12 C13 CONECT C12 3 C16 C11 N13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 N15 H10 CONECT N15 2 C10 C14 CONECT C14 3 N15 N13 N7 CONECT N13 2 C12 C14 CONECT N7 3 C14 C1 H7 CONECT C1 3 N7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C90 3 C25 C17 H90 CONECT N8 3 C4 C9 C28 CONECT C13 3 C26 C16 H13 CONECT C9 4 N8 C31 H91C H92C CONECT C31 4 C9 O30 H311 H312 CONECT O30 2 C31 C29 CONECT C29 4 O30 C28 H291 H292 CONECT C28 4 N8 C29 H281 H282 CONECT H24 1 N24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H26 1 C26 CONECT H90 1 C90 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H7 1 N7 END HET 3O4 52 HETNAM 3O4 N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]p HETNAM 2 3O4 henyl]ethanamide FORMUL 3O4 C22 H23 N5 O2 RESIDUE 3O7 28 CONECT O2 2 CAY H1 CONECT CAY 3 O2 CAI CBE CONECT CAI 3 CAY CAJ H2 CONECT CBE 3 CAY CBA CBF CONECT CAJ 3 CAI CAZ H3 CONECT CBA 3 CBE OAA CBC CONECT OAA 1 CBA CONECT CBF 3 CBE CAZ CBB CONECT CBC 3 CBA CAW CBD CONECT CAZ 3 CAJ CBF O1 CONECT CBB 3 CBF OAB CBD CONECT OAB 1 CBB CONECT CAW 3 CBC OAE CAG CONECT O1 2 CAZ H6 CONECT OAE 2 CAW H7 CONECT CAG 3 CAW CAH H8 CONECT CAH 3 CAG CAX H9 CONECT CAX 3 CAH OAF CBD CONECT OAF 2 CAX H10 CONECT CBD 3 CBC CBB CAX CONECT H1 1 O2 CONECT H2 1 CAI CONECT H3 1 CAJ CONECT H6 1 O1 CONECT H7 1 OAE CONECT H8 1 CAG CONECT H9 1 CAH CONECT H10 1 OAF END HET 3O7 28 HETSYN 3O7 1,4,5,8-Tetrahydroxy anthraquinone HETNAM 3O7 1,4,5,8-tetrahydroxyanthracene-9,10-dione FORMUL 3O7 C14 H8 O6 RESIDUE 3O8 45 CONECT OAC 2 CAK H1 CONECT CAK 4 OAC CAM H2 H3 CONECT CAM 4 CAK NAS H4 H5 CONECT NAS 3 CAM CAO H6 CONECT CAO 4 NAS CAQ H8 H9 CONECT CAQ 4 CAO NAU H10 H7 CONECT NAU 3 CAQ CAY H21 CONECT CAY 3 NAU CAI CBE CONECT CAI 3 CAY CAJ H11 CONECT CBE 3 CAY CBA CBF CONECT CAJ 3 CAI CAZ H12 CONECT CBA 3 CBE OAA CBC CONECT OAA 1 CBA CONECT CBF 3 CBE CAZ CBB CONECT CBC 3 CBA CAW CBD CONECT CAZ 3 CAJ CBF NAV CONECT CBB 3 CBF OAB CBD CONECT OAB 1 CBB CONECT CAW 3 CBC OAE CAG CONECT NAV 3 CAZ H15 H16 CONECT OAE 2 CAW H17 CONECT CAG 3 CAW CAH H18 CONECT CAH 3 CAG CAX H19 CONECT CAX 3 CAH OAF CBD CONECT OAF 2 CAX H20 CONECT CBD 3 CBC CBB CAX CONECT H1 1 OAC CONECT H2 1 CAK CONECT H3 1 CAK CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 NAS CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAQ CONECT H11 1 CAI CONECT H12 1 CAJ CONECT H15 1 NAV CONECT H16 1 NAV CONECT H17 1 OAE CONECT H18 1 CAG CONECT H19 1 CAH CONECT H20 1 OAF CONECT H7 1 CAQ CONECT H21 1 NAU END HET 3O8 45 HETNAM 3O8 1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethy HETNAM 2 3O8 l}amino)anthracene-9,10-dione FORMUL 3O8 C18 H19 N3 O5 RESIDUE 3OA 58 CONECT OAC 2 CAK H1 CONECT CAK 4 OAC CAM H2 H3 CONECT CAM 4 CAK O1 H4 H5 CONECT O1 2 CAM CAO CONECT CAO 4 O1 CAQ H6 H7 CONECT CAQ 4 CAO NAU H8 H9 CONECT NAU 3 CAQ CAY H10 CONECT CAY 3 NAU CAI CBE CONECT CAI 3 CAY CAJ H11 CONECT CAJ 3 CAI CAZ H12 CONECT CBE 3 CAY CBA CBF CONECT CBA 3 CBE OAA CBC CONECT OAA 1 CBA CONECT CBC 3 CBA CAW CBD CONECT CAW 3 CBC OAE CAG CONECT OAE 2 CAW H14 CONECT CAG 3 CAW CAH H15 CONECT CAH 3 CAG CAX H16 CONECT CAX 3 CAH OAF CBD CONECT OAF 2 CAX H17 CONECT CBD 3 CBC CAX CBB CONECT CBB 3 CBD OAB CBF CONECT OAB 1 CBB CONECT CBF 3 CBE CBB CAZ CONECT CAZ 3 CAJ CBF NAV CONECT NAV 3 CAZ CAR H19 CONECT CAR 4 NAV CAP H20 H21 CONECT CAP 4 CAR O2 H22 H23 CONECT O2 2 CAP CAN CONECT CAN 4 O2 CAL H24 H25 CONECT CAL 4 CAN OAD H26 H27 CONECT OAD 2 CAL H28 CONECT H1 1 OAC CONECT H2 1 CAK CONECT H3 1 CAK CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAO CONECT H7 1 CAO CONECT H8 1 CAQ CONECT H9 1 CAQ CONECT H10 1 NAU CONECT H11 1 CAI CONECT H12 1 CAJ CONECT H14 1 OAE CONECT H15 1 CAG CONECT H16 1 CAH CONECT H17 1 OAF CONECT H19 1 NAV CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAN CONECT H25 1 CAN CONECT H26 1 CAL CONECT H27 1 CAL CONECT H28 1 OAD END HET 3OA 58 HETNAM 3OA 1,4-dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}a HETNAM 2 3OA nthracene-9,10-dione FORMUL 3OA C22 H26 N2 O8 RESIDUE 3OB 56 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 H6 CONECT O7 2 C5 C10 CONECT C8 2 C1 N21 CONECT CL9 1 C3 CONECT C10 3 O7 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 C20 CONECT N13 3 C12 C14 HN13 CONECT C14 3 N13 C15 O17 CONECT C15 3 C10 C14 N16 CONECT N16 3 C15 C18 C19 CONECT O17 1 C14 CONECT C18 4 N16 H18 H18A H18B CONECT C19 4 N16 H19 H19A H19B CONECT C20 4 C12 C22 H20 H20A CONECT N21 1 C8 CONECT C22 3 C20 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 C27 CONECT C25 4 N24 C29 H25 H25A CONECT C26 4 C27 C28 H26 H26A CONECT C27 4 N24 C26 H27 H27A CONECT C28 3 C26 C29 C33 CONECT C29 3 C25 C28 C30 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET 3OB 56 HETNAM 3OB 3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-o HETNAM 2 3OB xoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-y HETNAM 3 3OB l}oxy)benzonitrile FORMUL 3OB C25 H23 Cl1 N4 O3 RESIDUE 3OC 20 CONECT CAF 4 CAD CAJ HAF HAFA CONECT CAD 4 CAF CAE HAD HADA CONECT CAE 4 CAD CAH HAE HAEA CONECT CAH 3 CAE OAA CAG CONECT OAA 1 CAH CONECT CAG 4 CAH CAJ HAG HAGA CONECT CAJ 4 CAF CAG CAI HAJ CONECT CAI 3 CAJ OAC OAB CONECT OAC 1 CAI CONECT OAB 2 CAI HOAB CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAJ 1 CAJ CONECT HOAB 1 OAB END HET 3OC 20 HETNAM 3OC (1R)-3-oxocyclohexanecarboxylic acid FORMUL 3OC C7 H10 O3 RESIDUE 3OD 64 CONECT O15 1 C16 CONECT C16 3 O15 C17 O13 CONECT C17 4 C16 H171 H172 H173 CONECT O13 2 C16 C13 CONECT C13 4 O13 C14 C12 H13 CONECT C14 4 C13 O10 C15 H14 CONECT O10 2 C14 HO10 CONECT C15 4 C14 O14 O12 H15 CONECT O14 2 C15 HO14 CONECT O12 2 C15 C12 CONECT C12 4 C13 O12 C11 H12 CONECT C11 4 C12 O11 H111 H112 CONECT O11 2 C11 P2 CONECT P2 4 O11 O8 O9 O7 CONECT O8 2 P2 HO8 CONECT O9 1 P2 CONECT O7 2 P2 P1 CONECT P1 4 O7 O2 O1 O3 CONECT O2 2 P1 HO2 CONECT O1 1 P1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H11 H12A CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 O5 C4 H3 CONECT O5 2 C3 HO5 CONECT C4 4 C3 O6 C5 H4 CONECT O6 2 C4 HO6 CONECT C5 4 C4 O4 N1 H5 CONECT O4 2 C2 C5 CONECT N1 3 C5 C10 C6 CONECT C10 3 N1 C7 N5 CONECT C7 3 C10 N2 C8 CONECT N2 2 C7 C6 CONECT C6 3 N1 N2 H6 CONECT N5 2 C10 C9 CONECT C9 3 N5 N4 H9 CONECT N4 2 C9 C8 CONECT C8 3 C7 N4 N3 CONECT N3 3 C8 HN31 HN32 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO10 1 O10 CONECT H15 1 C15 CONECT HO14 1 O14 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO8 1 O8 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET 3OD 64 HETNAM 3OD (2S,3S,4R,5S)-2-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-AMINO HETNAM 2 3OD -9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHO HETNAM 3 3OD XY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METH HETNAM 4 3OD YL)-4,5-DIHYDROXYTETRAHYDROFURAN-3-YL ACETATE FORMUL 3OD C17 H25 N5 O15 P2 RESIDUE 3OE 80 CONECT C8 3 C27 C34 C30 CONECT C27 3 C8 O28 N18 CONECT O28 1 C27 CONECT C34 3 C8 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C30 3 C8 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C33 C31 O35 CONECT O35 2 C32 C36 CONECT C36 4 O35 C37 H36 H36A CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT N18 3 C27 C17 HN18 CONECT C17 4 N18 C15 C19 H17 CONECT C15 3 C17 O16 N13 CONECT O16 1 C15 CONECT C19 4 C17 O20 C43 H19 CONECT O20 2 C19 HO20 CONECT C43 4 C19 H43 H43A H43B CONECT N13 3 C15 C11 HN13 CONECT C11 4 N13 C9 C12 H11 CONECT C9 3 C11 O10 N29 CONECT O10 1 C9 CONECT C12 4 C11 C14 H12 H12A CONECT C14 4 C12 C21 H14 H14A CONECT C21 3 C14 C22 C23 CONECT C22 3 C21 C24 H22 CONECT C23 3 C21 C26 H23 CONECT C24 3 C22 C25 H24 CONECT C26 3 C23 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C4 3 C5 S3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 H7 H7A H7B CONECT S3 2 C4 C1 CONECT C1 3 C6 S3 C2 CONECT C2 4 C1 N29 H2 H2A CONECT N29 3 C9 C2 HN29 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HN18 1 N18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HO20 1 O20 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT HN13 1 N13 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN29 1 N29 END HET 3OE 80 HETNAM 3OE 4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-meth HETNAM 2 3OE ylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl] HETNAM 3 3OE amino}-1-oxobutan-2-yl]benzamide FORMUL 3OE C34 H37 N3 O5 S1 RESIDUE 3OF 7 CONECT FE 2 O1 O2 CONECT O1 3 FE HO11 HO12 CONECT O2 3 FE HO21 HO22 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 END HET 3OF 7 HETNAM 3OF HYDRATED FE (III) ION, 2 WATERS COORDINATED FORMUL 3OF Fe1 H4 O2 3+ RESIDUE 3OG 54 CONECT OAA 1 CAC CONECT OAB 2 CAC CAH CONECT CAC 3 OAA OAB CAD CONECT CAD 4 CAC HAD HADA HADB CONECT CAE 4 CAF CAS HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH OAU HAG CONECT CAH 4 OAB CAG CAI HAH CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ HAR HARA HARB CONECT CAS 4 CAE CAT HAS HASA CONECT CAT 3 CAS OAU OAV CONECT OAU 2 CAG CAT CONECT OAV 1 CAT CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS END HET 3OG 54 HETSYN 3OG (5R,6S)-6-acetoy-5-hexadecanolide HETNAM 3OG (1S)-1-[(2R)-6-oxotetrahydro-2H-pyran-2-yl]undecyl acet HETNAM 2 3OG ate FORMUL 3OG C18 H32 O4 RESIDUE 3OH 12 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET 3OH 12 HETNAM 3OH 3-HYDROXY-PROPANOIC ACID FORMUL 3OH C3 H6 O3 RESIDUE 3OJ 30 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 O7 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 C18 CONECT C6 3 C4 C5 C19 CONECT O7 2 C2 C13 CONECT C8 3 C9 C10 B16 CONECT C9 3 C8 C11 C14 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C13 H11 CONECT C12 3 C10 C13 H12 CONECT C13 3 O7 C11 C12 CONECT C14 4 C9 O15 H14 H14A CONECT O15 2 C14 B16 CONECT B16 3 C8 O15 O17 CONECT O17 2 B16 HO17 CONECT C18 2 C5 N20 CONECT C19 2 C6 N21 CONECT N20 1 C18 CONECT N21 1 C19 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO17 1 O17 END HET 3OJ 30 HETNAM 3OJ 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]ben HETNAM 2 3OJ zene-1,2-dicarbonitrile FORMUL 3OJ C15 H9 B1 N2 O3 RESIDUE 3OK 46 CONECT NAS 3 CAO H1 H2 CONECT CAO 4 NAS CAQ H4 H5 CONECT CAQ 4 CAO NAU H6 H7 CONECT NAU 3 CAQ CAY H8 CONECT CAY 3 NAU CAI CBE CONECT CAI 3 CAY CAJ H9 CONECT CBE 3 CAY CBA CBF CONECT CAJ 3 CAI CAZ H10 CONECT CBA 3 CBE OAA CBC CONECT OAA 1 CBA CONECT CBF 3 CBE CAZ CBB CONECT CBC 3 CBA CAW CBD CONECT CAZ 3 CAJ CBF NAV CONECT CBB 3 CBF OAB CBD CONECT OAB 1 CBB CONECT CAW 3 CBC OAE CAG CONECT NAV 3 CAZ CAR H13 CONECT OAE 2 CAW H14 CONECT CAG 3 CAW CAH H15 CONECT CAR 4 NAV CAP H16 H17 CONECT CAH 3 CAG CAX H18 CONECT CAP 4 CAR NAT H19 H20 CONECT CAX 3 CAH OAF CBD CONECT NAT 3 CAP H21 H22 CONECT OAF 2 CAX H24 CONECT CBD 3 CBC CBB CAX CONECT H1 1 NAS CONECT H2 1 NAS CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 CAQ CONECT H7 1 CAQ CONECT H8 1 NAU CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H13 1 NAV CONECT H14 1 OAE CONECT H15 1 CAG CONECT H16 1 CAR CONECT H17 1 CAR CONECT H18 1 CAH CONECT H19 1 CAP CONECT H20 1 CAP CONECT H21 1 NAT CONECT H22 1 NAT CONECT H24 1 OAF END HET 3OK 46 HETNAM 3OK 1,4-bis[(2-aminoethyl)amino]-5,8-dihydroxyanthracene-9, HETNAM 2 3OK 10-dione FORMUL 3OK C18 H20 N4 O4 RESIDUE 3OL 25 CONECT C1 3 C2 H11 H12 CONECT C2 3 C1 C3 H21 CONECT C3 4 C2 O1 C4 H31 CONECT O1 2 C3 HO1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 3OL 25 HETNAM 3OL (3R)-oct-1-en-3-ol FORMUL 3OL C8 H16 O1 RESIDUE 3OM 25 CONECT C1 3 C2 H1 H1A CONECT O1 2 C3 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 4 O1 C2 C4 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET 3OM 25 HETNAM 3OM (3S)-1-octen-3-ol FORMUL 3OM C8 H16 O1 RESIDUE 3ON 74 CONECT O1 2 C5 H1 CONECT C5 4 O1 C4 C6 H5 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT C3 3 C4 C11 C2 CONECT C11 4 C3 H111 H112 H113 CONECT C6 4 C5 C1 H6C1 H6C2 CONECT C1 4 C6 C9 C8 C2 CONECT C9 4 C1 H9C1 H9C2 H9C3 CONECT C8 4 C1 H8C1 H8C2 H8C3 CONECT C2 3 C3 C1 C7 CONECT C7 3 C2 C12 H7 CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C26 C25 CONECT C26 4 C24 H261 H262 H263 CONECT C25 3 C24 C27 H25 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 O2 H311 H312 CONECT O2 2 C31 H2 CONECT H1 1 O1 CONECT H5 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H2 1 O2 END HET 3ON 74 HETSYN 3ON (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-HYDROXY-3,7,12, HETSYN 2 3ON 16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YL] HETSYN 3 3ON -3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL HETNAM 3ON (3R)-3-HYDROXY-8'-APOCAROTENOL FORMUL 3ON C30 H42 O2 RESIDUE 3OO 39 CONECT BR 1 C12 CONECT C12 3 BR C11 C13 CONECT C11 3 C12 C10 H1 CONECT C10 3 C11 C9 H2 CONECT C9 3 C10 C8 H3 CONECT C13 3 C12 C8 H4 CONECT C8 3 C9 C13 C7 CONECT C7 3 C8 O N1 CONECT O 1 C7 CONECT N1 3 C7 C6 H5 CONECT C6 4 N1 C5 H6 H7 CONECT C5 4 C6 C4 H8 H9 CONECT C4 4 C5 N H10 H11 CONECT N 3 C4 C1 H12 CONECT C1 4 N C3 C2 C CONECT C3 4 C1 H14 H15 H16 CONECT C2 4 C1 H17 H18 H19 CONECT C 4 C1 H20 H21 H22 CONECT H1 1 C11 CONECT H2 1 C10 CONECT H3 1 C9 CONECT H4 1 C13 CONECT H5 1 N1 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 N CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C3 CONECT H17 1 C2 CONECT H18 1 C2 CONECT H19 1 C2 CONECT H20 1 C CONECT H21 1 C CONECT H22 1 C END HET 3OO 39 HETNAM 3OO 3-bromo-N-[3-(tert-butylamino)propyl]benzamide FORMUL 3OO C14 H21 Br1 N2 O1 RESIDUE 3OP 21 CONECT C4 3 C6 C2 O13 CONECT C5 3 C7 C3 H1 CONECT C6 3 C4 C8 H2 CONECT C7 3 C5 C9 H3 CONECT C8 3 C6 C10 H4 CONECT C9 3 C7 N11 H5 CONECT C10 3 C8 N12 H6 CONECT N12 2 C10 C2 CONECT C2 3 C4 N12 H7 CONECT O13 2 C4 C3 CONECT C3 3 C5 O13 C1 CONECT N11 2 C9 C1 CONECT C1 3 C3 N11 H8 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C2 CONECT H8 1 C1 END HET 3OP 21 HETNAM 3OP 3,3'-oxydipyridine FORMUL 3OP C10 H8 N2 O1 RESIDUE 3OQ 42 CONECT C4 3 C5 C7 C3 CONECT C5 2 C4 N6 CONECT C7 3 C4 C8 H1 CONECT C8 3 C7 C1 C9 CONECT C10 4 C9 F11 H2 H3 CONECT C15 3 C27 C16 S12 CONECT C17 3 C18 C16 H4 CONECT C21 4 C19 H5 H6 H7 CONECT C22 4 F23 F24 F25 C19 CONECT C26 3 C18 C27 H8 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT C19 4 C21 C22 O20 C18 CONECT O20 2 C19 H9 CONECT C18 3 C17 C26 C19 CONECT C27 3 C15 C26 H10 CONECT C16 3 C15 C17 H11 CONECT S12 4 C15 O13 O14 C1 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C1 3 C8 S12 C2 CONECT C2 3 C1 C3 H12 CONECT C3 3 C4 C2 H13 CONECT N6 1 C5 CONECT C9 4 C8 C10 H14 H15 CONECT F11 1 C10 CONECT H1 1 C7 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C17 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C26 CONECT H9 1 O20 CONECT H10 1 C27 CONECT H11 1 C16 CONECT H12 1 C2 CONECT H13 1 C3 CONECT H14 1 C9 CONECT H15 1 C9 END HET 3OQ 42 HETNAM 3OQ 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxy HETNAM 2 3OQ propan-2-yl]phenyl}sulfonyl)benzonitrile FORMUL 3OQ C18 H15 F4 N1 O3 S1 RESIDUE 3OR 51 CONECT C4 3 C5 C26 C1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 4 C6 N8 H7 H7A CONECT C13 3 C3 C14 H13 CONECT C15 3 C17 C14 I16 CONECT C17 3 C15 C18 H17 CONECT C20 3 C22 N8 O21 CONECT C22 4 C20 C23 H22 H22A CONECT C24 4 C23 O25 H24 H24A CONECT C26 3 C4 O27 N28 CONECT C1 3 C4 N2 C11 CONECT N2 3 C1 C3 HN2 CONECT C3 3 C13 N2 C18 CONECT N8 3 C7 C20 O25 CONECT C9 3 C6 F10 C11 CONECT F10 1 C9 CONECT C11 3 C1 C9 F12 CONECT F12 1 C11 CONECT C14 3 C13 C15 H14 CONECT I16 1 C15 CONECT C18 3 C17 C3 F19 CONECT F19 1 C18 CONECT O21 1 C20 CONECT C23 4 C22 C24 H23 H23A CONECT O25 2 C24 N8 CONECT O27 1 C26 CONECT N28 3 C26 O29 HN28 CONECT O29 2 N28 C30 CONECT C30 4 O29 C31 H30 H30A CONECT C31 4 C30 O32 H31 H31A CONECT O32 2 C31 HO32 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO32 1 O32 END HET 3OR 51 HETNAM 3OR 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydr HETNAM 2 3OR oxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide FORMUL 3OR C20 H19 F3 I1 N3 O5 RESIDUE 3OS 49 CONECT C4 3 C5 C1 C25 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C19 CONECT C7 3 C6 F8 C9 CONECT C13 3 C12 C14 C16 CONECT C15 2 C14 H15 CONECT C17 3 C3 C16 F18 CONECT C22 4 O21 C23 H22 H22A CONECT C1 3 C4 N2 C9 CONECT N2 3 C1 C3 HN2 CONECT C3 3 C17 N2 C11 CONECT F8 1 C7 CONECT C9 3 C7 C1 F10 CONECT F10 1 C9 CONECT C11 3 C3 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 2 C13 C15 CONECT C16 3 C13 C17 H16 CONECT F18 1 C17 CONECT C19 3 C6 N20 H19 CONECT N20 2 C19 O21 CONECT O21 2 C22 N20 CONECT C23 4 C22 O24 H23 H23A CONECT O24 2 C23 HO24 CONECT C25 3 C4 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 O28 HN27 CONECT O28 2 N27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 O31 H30 H30A CONECT O31 2 C30 HO31 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HO24 1 O24 CONECT HN27 1 N27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HO31 1 O31 END HET 3OS 49 HETNAM 3OS 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-h HETNAM 2 3OS ydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzami HETNAM 3 3OS de FORMUL 3OS C20 H18 F3 N3 O5 RESIDUE 3OU 81 CONECT C1 3 C2 N6 O8 CONECT C2 3 C1 C3 N9 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 C24 CONECT C5 3 C4 N6 H2 CONECT N6 3 C1 C5 C7 CONECT C7 4 N6 H3 H4 H5 CONECT O8 1 C1 CONECT N9 3 C2 C10 H6 CONECT C10 3 N9 C11 N15 CONECT C11 3 C10 C12 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 N15 H9 CONECT N15 2 C10 C14 CONECT C16 3 C13 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C23 CONECT C19 4 N18 C20 H10 H11 CONECT C20 4 C19 O21 H12 H13 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H14 H15 CONECT C23 4 N18 C22 H16 H17 CONECT C24 3 C4 C25 C29 CONECT C25 3 C24 C26 H18 CONECT C26 3 C25 C27 H19 CONECT C27 3 C26 C28 H20 CONECT C28 3 C27 C29 N31 CONECT C29 3 C24 C28 C30 CONECT C30 4 C29 O45 H21 H22 CONECT N31 3 C28 C32 C34 CONECT C32 4 N31 C33 H23 H24 CONECT C33 4 C32 C36 H25 H26 CONECT C34 3 N31 C35 O44 CONECT C35 3 C34 C36 C40 CONECT C36 3 C33 C35 C37 CONECT C37 3 C36 C38 H27 CONECT C38 3 C37 C39 N41 CONECT C39 3 C38 C40 H28 CONECT C40 3 C35 C39 H29 CONECT N41 3 C38 C42 C43 CONECT C42 4 N41 H30 H31 H32 CONECT C43 4 N41 H33 H34 H35 CONECT O44 1 C34 CONECT O45 2 C30 H36 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 N9 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C14 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H23 1 C32 CONECT H24 1 C32 CONECT H25 1 C33 CONECT H26 1 C33 CONECT H27 1 C37 CONECT H28 1 C39 CONECT H29 1 C40 CONECT H30 1 C42 CONECT H31 1 C42 CONECT H32 1 C42 CONECT H33 1 C43 CONECT H34 1 C43 CONECT H35 1 C43 CONECT H36 1 O45 END HET 3OU 81 HETNAM 3OU 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[ HETNAM 2 3OU 5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6 HETNAM 3 3OU -dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2 HETNAM 4 3OU H)-one FORMUL 3OU C34 H36 N6 O5 RESIDUE 3OV 79 CONECT C1 3 C2 N6 O8 CONECT C2 3 C1 C3 N9 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 C24 CONECT C5 3 C4 N6 H2 CONECT N6 3 C1 C5 C7 CONECT C7 4 N6 H3 H4 H5 CONECT O8 1 C1 CONECT N9 3 C2 C10 H6 CONECT C10 3 N9 C11 N15 CONECT C11 3 C10 C12 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 N15 H9 CONECT N15 2 C10 C14 CONECT C16 3 C13 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C23 CONECT C19 4 N18 C20 H10 H11 CONECT C20 4 C19 O21 H12 H13 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H14 H15 CONECT C23 4 N18 C22 H16 H17 CONECT C24 3 C4 C25 C29 CONECT C25 3 C24 C26 H18 CONECT C26 3 C25 C27 H19 CONECT C27 3 C26 C28 H20 CONECT C28 3 C27 C29 N31 CONECT C29 3 C24 C28 C30 CONECT C30 4 C29 O45 H21 H22 CONECT N31 3 C28 C32 C34 CONECT C32 3 N31 C33 H23 CONECT C33 3 C32 C36 H24 CONECT C34 3 N31 C35 O44 CONECT C35 3 C34 C36 C40 CONECT C36 3 C33 C35 C37 CONECT C37 3 C36 C38 H25 CONECT C38 3 C37 C39 N41 CONECT C39 3 C38 C40 H26 CONECT C40 3 C35 C39 F46 CONECT N41 3 C38 C42 C43 CONECT C42 4 N41 H27 H28 H29 CONECT C43 4 N41 H30 H31 H32 CONECT O44 1 C34 CONECT O45 2 C30 H33 CONECT F46 1 C40 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 N9 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C14 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H23 1 C32 CONECT H24 1 C33 CONECT H25 1 C37 CONECT H26 1 C39 CONECT H27 1 C42 CONECT H28 1 C42 CONECT H29 1 C42 CONECT H30 1 C43 CONECT H31 1 C43 CONECT H32 1 C43 CONECT H33 1 O45 END HET 3OV 79 HETNAM 3OV 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-me HETNAM 2 3OV thyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}- HETNAM 3 3OV 6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)- HETNAM 4 3OV one FORMUL 3OV C34 H33 F1 N6 O5 RESIDUE 3OW 97 CONECT N1 3 C2 C25 HN1 CONECT C2 4 N1 C3 C7 H2 CONECT C3 4 C2 C4 O8 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C9 H5 CONECT C6 3 C5 O12 N18 CONECT C7 4 C2 O13 H7 H7A CONECT O8 2 C3 HO8 CONECT C9 4 C5 C10 C11 H9 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT O12 1 C6 CONECT O13 2 C7 C43 CONECT C14 4 C15 N18 H14 H14A CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT N18 3 C6 C14 HN18 CONECT C19 3 C20 C24 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N27 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C26 CONECT C24 3 C19 C23 H24 CONECT C25 3 N1 C19 O32 CONECT C26 3 C23 O31 N35 CONECT N27 3 C21 C28 S29 CONECT C28 4 N27 H28 H28A H28B CONECT S29 4 N27 C30 O33 O34 CONECT C30 4 S29 H30 H30A H30B CONECT O31 1 C26 CONECT O32 1 C25 CONECT O33 1 S29 CONECT O34 1 S29 CONECT N35 3 C26 C36 HN35 CONECT C36 4 N35 C37 C44 H36 CONECT C37 3 C36 C41 C42 CONECT C38 3 C39 C42 C43 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C37 C40 H41 CONECT C42 3 C37 C38 H42 CONECT C43 4 O13 C38 H43 H43A CONECT C44 3 C36 C45 C49 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 END HET 3OW 97 HETNAM 3OW (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4S,13S)-18-[met HETNAM 2 3OW hyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3, HETNAM 3 3OW 14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8 HETNAM 4 3OW ,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide FORMUL 3OW C37 H48 N4 O7 S1 RESIDUE 3OX 97 CONECT N1 3 C2 C25 HN1 CONECT C2 4 N1 C3 C7 H2 CONECT C3 4 C2 C4 O8 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C9 H5 CONECT C6 3 C5 O12 N18 CONECT C7 4 C2 O13 H7 H7A CONECT O8 2 C3 HO8 CONECT C9 4 C5 C10 C11 H9 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT O12 1 C6 CONECT O13 2 C7 C43 CONECT C14 4 C15 N18 H14 H14A CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT N18 3 C6 C14 HN18 CONECT C19 3 C20 C24 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N27 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C26 CONECT C24 3 C19 C23 H24 CONECT C25 3 N1 C19 O32 CONECT C26 3 C23 O31 N35 CONECT N27 3 C21 C28 S29 CONECT C28 4 N27 H28 H28A H28B CONECT S29 4 N27 C30 O33 O34 CONECT C30 4 S29 H30 H30A H30B CONECT O31 1 C26 CONECT O32 1 C25 CONECT O33 1 S29 CONECT O34 1 S29 CONECT N35 3 C26 C36 HN35 CONECT C36 4 N35 C37 C44 H36 CONECT C37 3 C36 C41 C42 CONECT C38 3 C39 C42 C43 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C37 C40 H41 CONECT C42 3 C37 C38 H42 CONECT C43 4 O13 C38 H43 H43A CONECT C44 3 C36 C45 C49 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 END HET 3OX 97 HETNAM 3OX (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[met HETNAM 2 3OX hyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3, HETNAM 3 3OX 14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8 HETNAM 4 3OX ,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide FORMUL 3OX C37 H48 N4 O7 S1 RESIDUE 3OY 77 CONECT C1 3 N2 C3 H1 CONECT N2 2 C1 C4 CONECT C3 3 C1 C5 H3 CONECT C4 3 N2 C6 O12 CONECT C5 3 C3 C6 C10 CONECT C6 3 C4 C5 C8 CONECT C7 3 C8 C9 BR11 CONECT C8 3 C6 C7 H8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C5 C9 H10 CONECT BR11 1 C7 CONECT O12 2 C4 C13 CONECT C13 4 O12 C14 C17 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 N16 C18 H15 CONECT N16 3 C15 C17 C35 CONECT C17 4 C13 N16 H17 H17A CONECT C18 3 C15 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 HN20 CONECT C21 4 N20 C22 C23 C26 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C21 C22 H23 H23A CONECT C24 3 C22 C25 H24 CONECT C25 3 C24 H25 H25A CONECT C26 3 C21 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 S29 HN28 CONECT S29 4 N28 O30 O31 C32 CONECT O30 1 S29 CONECT O31 1 S29 CONECT C32 4 S29 C33 C34 H32 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C32 C33 H34 H34A CONECT C35 3 N16 O36 C37 CONECT O36 1 C35 CONECT C37 4 C35 N38 C39 H37 CONECT N38 3 C37 C40 HN38 CONECT C39 4 C37 H39 H39A H39B CONECT C40 3 N38 O41 C42 CONECT O41 1 C40 CONECT C42 4 C40 C43 H42 H42A CONECT C43 4 C42 H43 H43A H43B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN28 1 N28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H37 1 C37 CONECT HN38 1 N38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 END HET 3OY 77 HETNAM 3OY N-propanoyl-D-alanyl-(4R)-4-[(7-bromoisoquinolin-1-yl)o HETNAM 2 3OY xy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-eth HETNAM 3 3OY enylcyclopropyl}-L-prolinamide FORMUL 3OY C29 H34 Br1 N5 O7 S1 RESIDUE 3OZ 55 CONECT C1 3 C2 C3 N9 CONECT C2 3 C1 C4 CL8 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 CL7 CONECT CL7 1 C6 CONECT CL8 1 C2 CONECT N9 3 C1 C10 HN9 CONECT C10 3 N9 C11 O12 CONECT C11 4 C10 C13 N16 H11 CONECT O12 1 C10 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 C21 CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C11 C15 C17 CONECT C17 4 N16 C26 H17 H17A CONECT C18 3 C13 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C14 C20 H21 CONECT C22 3 C23 C24 C28 CONECT C23 3 C22 C25 O29 CONECT C24 3 C22 C26 H24 CONECT C25 3 C23 C27 H25 CONECT C26 3 C17 C24 C27 CONECT C27 3 C25 C26 H27 CONECT C28 4 C22 H28 H28A H28B CONECT O29 2 C23 C30 CONECT C30 4 O29 C31 H30 H30A CONECT C31 3 C30 O32 O33 CONECT O32 2 C31 HO32 CONECT O33 1 C31 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HO32 1 O32 END HET 3OZ 55 HETNAM 3OZ [4-({(1S)-1-[(2,4-dichlorophenyl)carbamoyl]-1,3-dihydro HETNAM 2 3OZ -2H-isoindol-2-yl}methyl)-2-methylphenoxy]acetic acid FORMUL 3OZ C25 H22 Cl2 N2 O4 RESIDUE 3P0 85 CONECT C1 3 C2 C5 N7 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 N6 H2 CONECT C5 3 C1 N6 O28 CONECT N6 3 C4 C5 C27 CONECT N7 3 C1 C29 H3 CONECT C8 3 C3 C9 C13 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 N14 CONECT C13 3 C8 C12 C25 CONECT N14 3 C12 C15 C17 CONECT C15 4 N14 C16 H7 H8 CONECT C16 4 C15 C19 H9 H10 CONECT C17 3 N14 C18 O24 CONECT C18 3 C17 C19 C23 CONECT C19 3 C16 C18 C20 CONECT C20 3 C19 C21 H11 CONECT C21 3 C20 C22 C41 CONECT C22 3 C21 C23 H12 CONECT C23 3 C18 C22 F47 CONECT O24 1 C17 CONECT C25 4 C13 O26 H13 H14 CONECT O26 2 C25 H15 CONECT C27 4 N6 H16 H17 H18 CONECT O28 1 C5 CONECT C29 3 N7 C30 N34 CONECT C30 3 C29 C31 H19 CONECT C31 3 C30 C32 H20 CONECT C32 3 C31 C33 N35 CONECT C33 3 C32 N34 H21 CONECT N34 2 C29 C33 CONECT N35 3 C32 C36 C40 CONECT C36 4 N35 C37 H22 H23 CONECT C37 4 C36 N38 H24 H25 CONECT N38 3 C37 C39 C46 CONECT C39 4 N38 C40 H27 H28 CONECT C40 4 N35 C39 H29 H30 CONECT C41 4 C21 C42 C43 C44 CONECT C42 2 C41 N45 CONECT C43 4 C41 H31 H32 H33 CONECT C44 4 C41 H34 H35 H36 CONECT N45 1 C42 CONECT C46 4 N38 H37 H38 H39 CONECT F47 1 C23 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 N7 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C20 CONECT H12 1 C22 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 O26 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C33 CONECT H22 1 C36 CONECT H23 1 C36 CONECT H24 1 C37 CONECT H25 1 C37 CONECT H27 1 C39 CONECT H28 1 C39 CONECT H29 1 C40 CONECT H30 1 C40 CONECT H31 1 C43 CONECT H32 1 C43 CONECT H33 1 C43 CONECT H34 1 C44 CONECT H35 1 C44 CONECT H36 1 C44 CONECT H37 1 C46 CONECT H38 1 C46 CONECT H39 1 C46 END HET 3P0 85 HETNAM 3P0 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-m HETNAM 2 3P0 ethylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihyd HETNAM 3 3P0 ropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquino HETNAM 4 3P0 lin-6-yl}-2-methylpropanenitrile FORMUL 3P0 C36 H38 F1 N7 O3 RESIDUE 3P1 52 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C9 CONECT C4 3 N1 C8 N15 CONECT N5 3 C6 C9 C10 CONECT C6 3 N5 N7 N16 CONECT N7 2 C6 C8 CONECT C8 3 C4 N7 C9 CONECT C9 3 N3 N5 C8 CONECT C10 4 N5 O11 C14 H10 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 C28 H12 CONECT C13 4 C12 C14 O30 H13 CONECT C14 4 C10 C13 O31 H14 CONECT N15 3 C4 HN15 HN1A CONECT N16 3 C6 C17 HN16 CONECT C17 4 N16 C18 H17 H17A CONECT C18 3 C17 N19 C21 CONECT N19 2 C18 C23 CONECT C20 3 C21 C22 H20 CONECT C21 3 C18 C20 H21 CONECT C22 3 C20 C23 C27 CONECT C23 3 N19 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 4 C12 O29 H28 H28A CONECT O29 2 C28 HO29 CONECT O30 2 C13 HO30 CONECT O31 2 C14 HO31 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO29 1 O29 CONECT HO30 1 O30 CONECT HO31 1 O31 END HET 3P1 52 HETNAM 3P1 8-[(quinolin-2-ylmethyl)amino]adenosine FORMUL 3P1 C20 H21 N7 O4 RESIDUE 3P2 50 CONECT O1 2 C2 N1 CONECT C2 3 O1 C3 C6 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 N1 CONECT C5 4 C4 H1 H2 H3 CONECT C6 4 C2 H4 H5 H6 CONECT C8 3 C3 C13 C9 CONECT C13 3 C8 C12 H7 CONECT C14 3 C18 C11 N2 CONECT C16 3 N2 N3 C25 CONECT C18 3 C14 N3 N29 CONECT N1 2 O1 C4 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C14 C10 C12 CONECT C12 3 C13 C11 H10 CONECT N2 2 C14 C16 CONECT N3 3 C16 C18 C28 CONECT C25 3 C16 N26 H11 CONECT N26 2 C25 C27 CONECT C27 3 N26 C28 H12 CONECT C28 3 N3 C27 H13 CONECT N29 3 C18 C30 H14 CONECT C30 4 N29 C31 C32 C33 CONECT C31 4 C30 H15 H16 H17 CONECT C32 4 C30 H18 H19 H20 CONECT C33 4 C30 H21 H22 H23 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C13 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C25 CONECT H12 1 C27 CONECT H13 1 C28 CONECT H14 1 N29 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C32 CONECT H19 1 C32 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C33 CONECT H23 1 C33 END HET 3P2 50 HETNAM 3P2 N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl] HETNAM 2 3P2 imidazo[1,2-a]pyrazin-3-amine FORMUL 3P2 C21 H23 N5 O1 RESIDUE 3P3 45 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 3 C02 O04 HN03 CONECT O04 2 N03 HO04 CONECT C05 4 C02 N06 C25 H05 CONECT N06 3 C05 C07 HN06 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT C15 2 C12 C16 CONECT C16 2 C15 C17 CONECT C17 2 C16 C18 CONECT C18 2 C17 C19 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 C05 C26 O27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT O27 2 C25 HO27 CONECT HN03 1 N03 CONECT HO04 1 O04 CONECT H05 1 C05 CONECT HN06 1 N06 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO27 1 O27 END HET 3P3 45 HETNAM 3P3 N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-p HETNAM 2 3P3 henylbuta-1,3-diyn-1-yl)benzamide FORMUL 3P3 C21 H18 N2 O4 RESIDUE 3P4 61 CONECT C1 3 C2 C3 N1 CONECT C2 3 C1 N2 C4 CONECT C3 3 C1 N3 C5 CONECT N1 2 C1 C6 CONECT N2 3 C2 N3 C7 CONECT C4 4 C2 C8 H4C1 H4C2 CONECT N3 3 C3 N2 H3 CONECT C5 3 C3 N4 O1 CONECT C6 3 N1 N4 C9 CONECT C7 4 N2 C10 C11 H7 CONECT C8 4 C4 H8C1 H8C2 H8C3 CONECT N4 3 C5 C6 H4 CONECT O1 1 C5 CONECT C9 3 C6 C12 C13 CONECT C10 4 C7 N5 H101 H102 CONECT C11 4 C7 N5 H111 H112 CONECT C12 3 C9 N6 O2 CONECT C13 3 C9 C14 H13 CONECT N5 3 C10 C11 C15 CONECT N6 2 C12 C16 CONECT O2 2 C12 C17 CONECT C14 3 C13 C16 C20 CONECT C15 4 N5 C18 H151 H152 CONECT C16 3 N6 C14 H16 CONECT C17 4 O2 C19 H171 H172 CONECT C20 3 C14 O3 C23 CONECT C18 4 C15 H181 H182 H183 CONECT C19 4 C17 C21 H191 H192 CONECT O3 2 C20 HA CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 H221 H222 CONECT C23 3 C20 H231 H232 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3 1 N3 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H4 1 N4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HA 1 O3 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 END HET 3P4 61 HETSYN 3P4 5-(5-ACETYL-2-BUTOXY-3-PYRIDINYL)-3-ETHYL-2-(1-ETHYL-3- HETSYN 2 3P4 AZETIDINYL)-2,6-DIHYDRO-7H-PYRAZOLO (4,3-D) PYRIMIDIN-7 HETSYN 3 3P4 -ONE HETNAM 3P4 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL] HETNAM 2 3P4 -3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7 HETNAM 3 3P4 H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE FORMUL 3P4 C23 H29 N6 O3 1+ RESIDUE 3P5 55 CONECT BR1 1 C2 CONECT C2 3 BR1 C3 C9 CONECT C3 3 C2 C4 O54 CONECT C4 3 C3 C6 H4 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C9 C11 CONECT C9 3 C2 C8 H9 CONECT C11 4 C8 C14 H11 H11A CONECT C14 4 C11 C16 C24 H14 CONECT C16 4 C14 C18 O52 H16 CONECT C18 4 C16 C20 N29 H18 CONECT C20 4 C18 S23 H20 H20A CONECT S23 4 C20 C24 O27 O28 CONECT C24 4 C14 S23 H24 H24A CONECT O27 1 S23 CONECT O28 1 S23 CONECT N29 3 C18 C31 HN29 CONECT C31 4 N29 C34 H31 H31A CONECT C34 3 C31 C35 C42 CONECT C35 3 C34 C37 H35 CONECT C37 3 C35 C38 C44 CONECT C38 3 C37 C40 H38 CONECT C40 3 C38 C42 H40 CONECT C42 3 C34 C40 H42 CONECT C44 4 C37 C46 C49 H44 CONECT C46 4 C44 C49 H46 H46A CONECT C49 4 C44 C46 H49 H49A CONECT O52 2 C16 HO52 CONECT O54 2 C3 HO54 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HN29 1 N29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT HO52 1 O52 CONECT HO54 1 O54 END HET 3P5 55 HETNAM 3P5 (3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropy HETNAM 2 3P5 lbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide FORMUL 3P5 C22 H26 Br1 N1 O4 S1 RESIDUE 3P7 47 CONECT C1 3 O1 C2 H20 CONECT O1 1 C1 CONECT C2 4 C1 N2 C3 O61 CONECT N2 3 C2 C21 H1 CONECT C3 4 C2 O4 N8 H2 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H3 H4 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 N8 CONECT C8 3 C7 O81 O82 CONECT N8 2 C3 C7 CONECT C9 3 C6 H6 H7 CONECT C21 3 N2 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 C29 H9 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H10 CONECT C25 3 C24 C26 H11 CONECT C26 3 C25 O26 C27 CONECT O26 2 C26 H12 CONECT C27 3 C26 C28 H13 CONECT C28 3 C23 C27 H14 CONECT C29 3 C22 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 H15 CONECT O61 2 C2 C62 CONECT C62 4 O61 H16 H17 H18 CONECT O81 1 C8 CONECT O82 2 C8 H19 CONECT H1 1 N2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H9 1 C22 CONECT H10 1 C24 CONECT H11 1 C25 CONECT H12 1 O26 CONECT H13 1 C27 CONECT H14 1 C28 CONECT H15 1 O31 CONECT H16 1 C62 CONECT H17 1 C62 CONECT H18 1 C62 CONECT H19 1 O82 CONECT H20 1 C1 END HET 3P7 47 HETSYN 3P7 MOXALACTAM DERIVATIVE (open form) HETNAM 3P7 (2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acet HETNAM 2 3P7 yl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihyd HETNAM 3 3P7 ro-2H-1,3-oxazine-4-carboxylic acid FORMUL 3P7 C18 H18 N2 O9 RESIDUE 3PA 24 CONECT C1A 4 C2A C5A H11 H21 CONECT C2A 4 C1A C3A H12 H22 CONECT C3A 4 C2A C4A C6A HC3 CONECT C4A 4 C3A C5A H14 H24 CONECT C5A 4 C1A C4A H15 H25 CONECT C6A 4 C3A C7A H16 H26 CONECT C7A 4 C6A C8A H17 H27 CONECT C8A 3 C7A O9A O10 CONECT O9A 1 C8A CONECT O10 2 C8A H10 CONECT H11 1 C1A CONECT H21 1 C1A CONECT H12 1 C2A CONECT H22 1 C2A CONECT HC3 1 C3A CONECT H14 1 C4A CONECT H24 1 C4A CONECT H15 1 C5A CONECT H25 1 C5A CONECT H16 1 C6A CONECT H26 1 C6A CONECT H17 1 C7A CONECT H27 1 C7A CONECT H10 1 O10 END HET 3PA 24 HETNAM 3PA 3-CYCLOPENTYL-PROPIONIC ACID FORMUL 3PA C8 H14 O2 RESIDUE 3PB 20 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 O1P H3 CONECT C4 4 C3 H4 H4A H4B CONECT O1P 2 C3 P CONECT P 4 O1P O4P O2P O3P CONECT O4P 2 P HO4P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HO4P 1 O4P CONECT HO3P 1 O3P END HET 3PB 20 HETNAM 3PB (3R)-3-(phosphonooxy)butanoic acid FORMUL 3PB C4 H9 O6 P1 RESIDUE 3PC 72 CONECT C15 4 C14 H151 H152 H153 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 3 C11 O7 O6 CONECT O7 1 C10 CONECT O6 2 C10 C9 CONECT C9 4 O6 C8 H91 H92 CONECT C8 4 C9 O5 C7 H8 CONECT O5 2 C8 C16 CONECT C16 3 O5 O8 C17 CONECT O8 1 C16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 P1 H61 H62 CONECT P1 4 C6 O2 O3 O1 CONECT O2 1 P1 CONECT O3 1 P1 CONECT O1 2 P1 C5 CONECT C5 4 O1 C4 H51 H52 CONECT C4 4 C5 N1 H41 H42 CONECT N1 4 C4 C1 C2 C3 CONECT C1 4 N1 H11 H12 H13 CONECT C2 4 N1 H21 H22 H23 CONECT C3 4 N1 H31 H32 H33 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET 3PC 72 HETNAM 3PC (3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE FORMUL 3PC C21 H42 N1 O7 P1 RESIDUE 3PD 37 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' P CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT P 4 O3' O1P O2P O1 CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O1 1 P CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET 3PD 37 HETSYN 3PD 2'-DEOXYGUANOSINE-3'-MONOPHOSPHATE HETNAM 3PD 2-AMINO-9-(2-DEOXY-3-O-PHOSPHONOPENTOFURANOSYL)-1,9-DIH HETNAM 2 3PD YDRO-6H-PURIN-6-ONE FORMUL 3PD C10 H14 N5 O7 P1 RESIDUE 3PE 133 CONECT P 4 O11 O12 O13 O14 CONECT N 4 C12 HN1 HN2 HN3 CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 2 P C11 CONECT O14 1 P CONECT C11 4 O13 C12 H111 H112 CONECT C12 4 N C11 H121 H122 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C3A H391 H392 CONECT C3A 4 C39 C3B H3A1 H3A2 CONECT C3B 4 C3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 4 C3E C3G H3F1 H3F2 CONECT C3G 4 C3F C3H H3G1 H3G2 CONECT C3H 4 C3G C3I H3H1 H3H2 CONECT C3I 4 C3H H3I1 H3I2 H3I3 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C2A H291 H292 CONECT C2A 4 C29 C2B H2A1 H2A2 CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G C2I H2H1 H2H2 CONECT C2I 4 C2H H2I1 H2I2 H2I3 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H3H1 1 C3H CONECT H3H2 1 C3H CONECT H3I1 1 C3I CONECT H3I2 1 C3I CONECT H3I3 1 C3I CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H2I3 1 C2I END HET 3PE 133 HETSYN 3PE 3-SN-PHOSPHATIDYLETHANOLAMINE HETNAM 3PE 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE FORMUL 3PE C41 H82 N1 O8 P1 RESIDUE 3PF 22 CONECT CAA 4 NAL HAA HAAA HAAB CONECT OAB 1 CAI CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAJ HAE CONECT CAF 3 CAD CAK HAF CONECT CAG 4 CAJ NAL HAG HAGA CONECT NAH 3 CAI CAK HNAH CONECT CAI 3 OAB NAH NAL CONECT CAJ 3 CAE CAG CAK CONECT CAK 3 CAF NAH CAJ CONECT NAL 3 CAA CAG CAI CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HNAH 1 NAH END HET 3PF 22 HETNAM 3PF 3-methyl-3,4-dihydroquinazolin-2(1H)-one FORMUL 3PF C9 H10 N2 O1 RESIDUE 3PG 18 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 O1P H31 H32 CONECT O1P 2 C3 P CONECT P 4 O1P O2P O3P O4P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HOP3 1 O3P CONECT HOP4 1 O4P END HET 3PG 18 HETNAM 3PG 3-PHOSPHOGLYCERIC ACID FORMUL 3PG C3 H7 O7 P1 RESIDUE 3PH 125 CONECT O13 2 P H13 CONECT P 4 O13 O14 O12 O11 CONECT O14 2 P H77 CONECT O12 1 P CONECT O11 2 P C1 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 O21 C3 H2 CONECT O21 2 C2 C21 CONECT C21 3 O21 O22 C22 CONECT O22 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C2A H291 H292 CONECT C2A 4 C29 C2B H2A1 H2A2 CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G C2I H2H1 H2H2 CONECT C2I 4 C2H H2I1 H2I2 H2I3 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT C31 3 O31 O32 C32 CONECT O32 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C3A H391 H392 CONECT C3A 4 C39 C3B H3A1 H3A2 CONECT C3B 4 C3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 4 C3E C3G H3F1 H3F2 CONECT C3G 4 C3F C3H H3G1 H3G2 CONECT C3H 4 C3G C3I H3H1 H3H2 CONECT C3I 4 C3H H3I1 H3I2 H3I3 CONECT H13 1 O13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H2I3 1 C2I CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H3H1 1 C3H CONECT H3H2 1 C3H CONECT H3I1 1 C3I CONECT H3I2 1 C3I CONECT H3I3 1 C3I CONECT H77 1 O14 END HET 3PH 125 HETSYN 3PH PHOSPHATIDIC ACID HETNAM 3PH 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE FORMUL 3PH C39 H77 O8 P1 RESIDUE 3PI 74 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 P3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P5 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O11 O12 O13 CONECT O11 2 P1 H11 CONECT O12 1 P1 CONECT O13 2 P1 C7 CONECT P3 4 O3 O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 H52 CONECT O53 2 P5 H53 CONECT C7 4 O13 C8 H71 H72 CONECT C8 4 C7 C9 O14 H8 CONECT C9 4 C8 O15 H91 H92 CONECT C10 4 C11 O15 O16 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C15 O14 O17 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT O14 2 C8 C14 CONECT O15 2 C9 C10 CONECT O16 2 C10 H16 CONECT O17 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H11 1 O11 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H52 1 O52 CONECT H53 1 O53 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H16 1 O16 END HET 3PI 74 HETNAM 3PI (1S)-2-(1-HYDROXYBUTOXY)-1-{[(HYDROXY{[(2R,3S,5R,6S)-2, HETNAM 2 3PI 4,6-TRIHYDROXY-3,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOS HETNAM 3 3PI PHORYL)OXY]METHYL}ETHYL BUTYRATE FORMUL 3PI C17 H35 O19 P3 RESIDUE 3PJ 69 CONECT N1 3 C12 HN1 HN1A CONECT C2 3 CAV CBV H2 CONECT C4 3 C5 CAV CBW CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CBV H6 CONECT C8 4 F21 F22 F23 CBZ CONECT C10 4 C12 C32 H10 H10A CONECT O10 2 CBZ HO10 CONECT C12 3 N1 C10 OAI CONECT N12 3 C14 C15 CBW CONECT O13 1 CBW CONECT C14 4 N12 C16 C20 H14 CONECT C15 4 N12 C24 C25 H15 CONECT C16 4 C14 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 C26 C32 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C14 C19 H20 H20A CONECT F21 1 C8 CONECT F22 1 C8 CONECT F23 1 C8 CONECT C24 4 C15 C25 H24 H24A CONECT C25 4 C15 C24 H25 H25A CONECT C26 3 C18 C27 CAW CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CAW H30 CONECT C32 4 C10 C18 H32 H32A CONECT OAI 1 C12 CONECT CAV 3 C2 C4 HAV CONECT CAW 3 C26 C30 HAW CONECT CBU 4 CBZ HBU HBUA HBUB CONECT CBV 3 C2 C6 CBZ CONECT CBW 3 C4 N12 O13 CONECT CBZ 4 C8 O10 CBU CBV CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO10 1 O10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBUB 1 CBU END HET 3PJ 69 HETSYN 3PJ N-((1r,4S)-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl)- HETSYN 2 3PJ N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2- HETSYN 3 3PJ yl)benzamide HETNAM 3PJ N-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N- HETNAM 2 3PJ cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methyle HETNAM 3 3PJ thyl]benzamide FORMUL 3PJ C28 H33 F3 N2 O3 RESIDUE 3PK 44 CONECT CA1 3 OA1 CA2 OG1 CONECT OA1 1 CA1 CONECT CA2 4 CA1 CA3 H1A2 H2A2 CONECT CA3 4 CA2 CA4 H1A3 H2A3 CONECT CA4 4 CA3 CA5 H1A4 H2A4 CONECT CA5 4 CA4 H1A5 H2A5 H3A5 CONECT CB1 3 OB1 CB2 OG2 CONECT OB1 1 CB1 CONECT CB2 4 CB1 CB3 H1B2 H2B2 CONECT CB3 4 CB2 CB4 H1B3 H2B3 CONECT CB4 4 CB3 CB5 HB4 H25 CONECT CB5 4 CB4 CB6 HB5 H26 CONECT CB6 4 CB5 H1B6 H2B6 H3B6 CONECT CG1 4 OG1 CG2 H1G1 H2G1 CONECT OG1 2 CA1 CG1 CONECT CG2 4 CG1 OG2 CG3 HG2 CONECT OG2 2 CB1 CG2 CONECT CG3 4 CG2 H1G3 H2G3 H3G3 CONECT H1A2 1 CA2 CONECT H2A2 1 CA2 CONECT H1A3 1 CA3 CONECT H2A3 1 CA3 CONECT H1A4 1 CA4 CONECT H2A4 1 CA4 CONECT H1A5 1 CA5 CONECT H2A5 1 CA5 CONECT H3A5 1 CA5 CONECT H1B2 1 CB2 CONECT H2B2 1 CB2 CONECT H1B3 1 CB3 CONECT H2B3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT H1B6 1 CB6 CONECT H2B6 1 CB6 CONECT H3B6 1 CB6 CONECT H1G1 1 CG1 CONECT H2G1 1 CG1 CONECT HG2 1 CG2 CONECT H1G3 1 CG3 CONECT H2G3 1 CG3 CONECT H3G3 1 CG3 CONECT H25 1 CB4 CONECT H26 1 CB5 END HET 3PK 44 HETNAM 3PK (2S)-1-(pentanoyloxy)propan-2-yl hexanoate FORMUL 3PK C14 H26 O4 RESIDUE 3PL 20 CONECT C 3 O CA H CONECT O 1 C CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT H 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET 3PL 20 HETNAM 3PL 3-PHENYLPROPANAL FORMUL 3PL C9 H10 O1 RESIDUE 3PM 26 CONECT N 3 CA HN9 H2 CONECT CA 4 N C11 C H10 CONECT C11 4 CA O12 H11 H11A CONECT O12 2 C11 C13 CONECT C13 4 O12 C15 C16 C14 CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 C13 H16 H16A H16B CONECT C14 4 C13 H14 H14A H14B CONECT C 3 CA O OXT CONECT O 1 C CONECT HN9 1 N CONECT H10 1 CA CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 3PM 26 HETNAM 3PM O-tert-butyl-D-serine FORMUL 3PM C7 H15 N1 O3 RESIDUE 3PO 18 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA HO5' CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT HO5' 1 O5' END HET 3PO 18 HETNAM 3PO TRIPHOSPHATE FORMUL 3PO H5 O10 P3 RESIDUE 3PP 16 CONECT CB 4 CG P HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT P 4 CB O1 O2 O3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT O1 2 P HO1 CONECT O2 1 P CONECT O3 2 P HO3 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HE2 1 OE2 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET 3PP 16 HETSYN 3PP 2-CARBOXYETHYLPHOSPHONIC ACID HETNAM 3PP 3-PHOSPHONOPROPANOIC ACID FORMUL 3PP C3 H7 O5 P1 RESIDUE 3PQ 35 CONECT C7 3 N1 C5 O8 CONECT C6 4 C5 H1 H2 H3 CONECT N1 3 C7 C2 H4 CONECT C5 4 C7 C6 C9 N4 CONECT C2 3 N1 N4 O3 CONECT C16 3 C17 C15 H5 CONECT C21 3 C20 C15 H6 CONECT C17 3 C16 C18 H7 CONECT C20 3 C21 C18 H8 CONECT C13 4 C11 O14 H9 H10 CONECT C9 4 C5 N10 H11 H12 CONECT C15 3 C16 C21 O14 CONECT C18 3 C17 C20 CL1 CONECT C11 3 C13 N10 O12 CONECT N4 3 C5 C2 H13 CONECT N10 3 C9 C11 H14 CONECT O8 1 C7 CONECT O3 1 C2 CONECT O12 1 C11 CONECT O14 2 C13 C15 CONECT CL1 1 C18 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 N1 CONECT H5 1 C16 CONECT H6 1 C21 CONECT H7 1 C17 CONECT H8 1 C20 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 N4 CONECT H14 1 N10 END HET 3PQ 35 HETNAM 3PQ 2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazol HETNAM 2 3PQ idin-4-yl]methyl}acetamide FORMUL 3PQ C13 H14 Cl1 N3 O4 RESIDUE 3PS 38 CONECT C1 4 C9 H1 H1A H1B CONECT N2 2 C3 C9 CONECT C3 3 N2 N4 C5 CONECT N4 3 C3 HN4 HN4A CONECT C5 3 C3 C6 C12 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C11 C13 CONECT N8 2 C6 C9 CONECT C9 3 C1 N2 N8 CONECT C10 3 C11 C12 H10 CONECT C11 3 C7 C10 H11 CONECT C12 3 C5 C10 H12 CONECT C13 3 C7 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 O22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O22 2 C19 C23 CONECT C23 4 O22 H23 H23A H23B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET 3PS 38 HETNAM 3PS 4-amino-N-(6-methoxypyridin-3-yl)-2-methylquinazoline-8 HETNAM 2 3PS -carboxamide FORMUL 3PS C16 H15 N5 O2 RESIDUE 3PT 72 CONECT O0H 1 C0G CONECT C0G 3 O0H C0I O0D CONECT C0I 4 C0G C0J H1 H2 CONECT C0J 4 C0I C0K H3 H4 CONECT C0K 4 C0J H5 H6 H7 CONECT O0D 2 C0G C0C CONECT C0C 4 O0D C0E C0B H8 CONECT C0E 4 C0C O0F H9 H10 CONECT O0F 2 C0E C0L CONECT C0L 3 O0F C0N O0M CONECT C0N 4 C0L C0P H11 H12 CONECT C0P 4 C0N C0Q H13 H14 CONECT C0Q 4 C0P H15 H16 H17 CONECT O0M 1 C0L CONECT C0B 4 C0C OP1 H18 H19 CONECT OP1 2 C0B P1 CONECT P1 4 OP1 OP3 OP2 O1 CONECT OP3 2 P1 H20 CONECT OP2 1 P1 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 C6 H21 CONECT C2 4 C1 O2 C3 H22 CONECT O2 2 C2 H23 CONECT C3 4 C2 O3 C4 H24 CONECT O3 2 C3 P3 CONECT P3 4 O3 O12 O10 O11 CONECT O12 2 P3 H25 CONECT O10 1 P3 CONECT O11 2 P3 H26 CONECT C4 4 C3 O4 C5 H27 CONECT O4 2 C4 P4 CONECT P4 4 O4 OP4 OP6 OP5 CONECT OP4 2 P4 H28 CONECT OP6 2 P4 H29 CONECT OP5 1 P4 CONECT C5 4 C4 O5 C6 H30 CONECT O5 2 C5 H31 CONECT C6 4 C1 C5 O6 H32 CONECT O6 2 C6 H33 CONECT H1 1 C0I CONECT H2 1 C0I CONECT H3 1 C0J CONECT H4 1 C0J CONECT H5 1 C0K CONECT H6 1 C0K CONECT H7 1 C0K CONECT H8 1 C0C CONECT H9 1 C0E CONECT H10 1 C0E CONECT H11 1 C0N CONECT H12 1 C0N CONECT H13 1 C0P CONECT H14 1 C0P CONECT H15 1 C0Q CONECT H16 1 C0Q CONECT H17 1 C0Q CONECT H18 1 C0B CONECT H19 1 C0B CONECT H20 1 OP3 CONECT H21 1 C1 CONECT H22 1 C2 CONECT H23 1 O2 CONECT H24 1 C3 CONECT H25 1 O12 CONECT H26 1 O11 CONECT H27 1 C4 CONECT H28 1 OP4 CONECT H29 1 OP6 CONECT H30 1 C5 CONECT H31 1 O5 CONECT H32 1 C6 CONECT H33 1 O6 END HET 3PT 72 HETNAM 3PT (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydr HETNAM 2 3PT oxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy} HETNAM 3 3PT propane-1,2-diyl dibutanoate FORMUL 3PT C17 H33 O19 P3 RESIDUE 3PU 37 CONECT C7 4 C16 N20 H1 H2 CONECT C6 3 C10 C11 H3 CONECT C1 3 C2 C8 H4 CONECT C5 3 C8 C10 H5 CONECT C4 3 C3 S25 H6 CONECT C3 3 C4 N17 H7 CONECT C2 3 C1 C9 H8 CONECT C8 3 C1 C5 CL2 CONECT C9 3 C2 C10 O24 CONECT C10 3 C6 C5 C9 CONECT C11 3 C6 C15 O24 CONECT C12 3 C16 N17 S25 CONECT C13 3 C16 N18 O21 CONECT C14 3 N18 N19 O22 CONECT C15 3 C11 N20 O23 CONECT C16 4 C7 C12 C13 N19 CONECT N17 2 C3 C12 CONECT N18 3 C13 C14 H9 CONECT N19 3 C14 C16 H10 CONECT N20 3 C7 C15 H11 CONECT O21 1 C13 CONECT O22 1 C14 CONECT O23 1 C15 CONECT O24 2 C9 C11 CONECT S25 2 C4 C12 CONECT CL2 1 C8 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C1 CONECT H5 1 C5 CONECT H6 1 C4 CONECT H7 1 C3 CONECT H8 1 C2 CONECT H9 1 N18 CONECT H10 1 N19 CONECT H11 1 N20 END HET 3PU 37 HETNAM 3PU 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazo HETNAM 2 3PU lidin-4-yl]methyl}-1-benzofuran-2-carboxamide FORMUL 3PU C16 H11 Cl1 N4 O4 S1 RESIDUE 3PW 41 CONECT C4 3 C5 N18 H1 CONECT C5 3 C4 N22 H2 CONECT C6 3 C9 C11 H3 CONECT C7 3 C11 C12 H4 CONECT C8 4 C17 N21 H5 H6 CONECT C10 3 C3 C11 O26 CONECT C13 3 C17 N18 N22 CONECT C15 3 N19 N20 O24 CONECT C17 4 C8 C13 C14 N20 CONECT C1 4 N22 H7 H8 H9 CONECT C2 3 C3 C9 H10 CONECT C3 3 C10 C2 H11 CONECT C9 3 C6 C2 CL2 CONECT C11 3 C6 C7 C10 CONECT C12 3 C7 C16 O26 CONECT C14 3 C17 N19 O23 CONECT C16 3 C12 N21 O25 CONECT N18 2 C4 C13 CONECT N19 3 C15 C14 H12 CONECT N20 3 C15 C17 H13 CONECT N21 3 C8 C16 H14 CONECT N22 3 C5 C13 C1 CONECT O23 1 C14 CONECT O24 1 C15 CONECT O25 1 C16 CONECT O26 2 C10 C12 CONECT CL2 1 C9 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 N19 CONECT H13 1 N20 CONECT H14 1 N21 END HET 3PW 41 HETNAM 3PW 5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dio HETNAM 2 3PW xoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide FORMUL 3PW C17 H14 Cl1 N5 O4 RESIDUE 3PX 27 CONECT C 3 O CA OXT CONECT N 3 CA CD HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG OB1 HB CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD HG HGA CONECT OB1 2 CB CB2 CONECT CB2 4 OB1 CB3 CB4 HB2 CONECT CB3 4 CB2 HB3 HB3A HB3B CONECT CB4 4 CB2 HB4 HB4A HB4B CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HB3B 1 CB3 CONECT HB4 1 CB4 CONECT HB4A 1 CB4 CONECT HB4B 1 CB4 CONECT HXT 1 OXT END HET 3PX 27 HETNAM 3PX (3S)-3-(propan-2-yloxy)-L-proline FORMUL 3PX C8 H15 N1 O3 RESIDUE 3PY 11 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 HO4 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO4 1 O4 END HET 3PY 11 HETNAM 3PY 3-HYDROXYPYRUVIC ACID FORMUL 3PY C3 H4 O4 RESIDUE 3PZ 67 CONECT C1 3 C2 N2 C6 CONECT N1 3 S1 C7 C8 CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 C25 CONECT C2 3 C1 C3 C7 CONECT N2 3 C1 C9 C10 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT N3 2 C12 C13 CONECT O3 2 C22 C28 CONECT C4 3 C3 C5 C29 CONECT N4 3 C11 C13 C14 CONECT C5 3 C4 C6 H5 CONECT N5 1 C29 CONECT C6 3 C1 C5 H6 CONECT C7 4 N1 C2 H7 H7A CONECT C8 4 N1 C9 C15 H8 CONECT C9 4 N2 C8 H9 H9A CONECT C10 4 N2 C11 H10 H10A CONECT C11 3 N4 C10 C12 CONECT C12 3 N3 C11 H12 CONECT C13 3 N3 N4 H13 CONECT C14 4 N4 H14 H14A H14B CONECT C15 4 C8 C19 H15 H15A CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 O3 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 S1 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 4 O3 H28 H28A H28B CONECT C29 2 C4 N5 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET 3PZ 67 HETNAM 3PZ (3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methy HETNAM 2 3PZ l-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-be HETNAM 3 3PZ nzodiazepine-7-carbonitrile FORMUL 3PZ C29 H29 N5 O3 S1 RESIDUE 3Q0 35 CONECT C13 3 C12 C14 H13 CONECT C12 3 C13 C11 H12 CONECT C20 3 C11 C19 H20 CONECT C5 3 C6 C4 H5 CONECT C14 3 C13 C19 C15 CONECT C11 3 C12 C20 C6 CONECT C19 3 C20 C14 N18 CONECT C6 3 C5 C11 N7 CONECT C4 3 C5 N10 N3 CONECT C15 3 C14 N17 N16 CONECT C8 3 N7 N10 N9 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 N3 H2 H2A CONECT N7 2 C6 C8 CONECT N10 2 C4 C8 CONECT N17 3 C15 N18 HN17 CONECT N18 2 C19 N17 CONECT N16 3 C15 HN16 HN1A CONECT N9 3 C8 HN9 HN9A CONECT N3 3 C4 C2 HN3 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT HN3 1 N3 CONECT HN17 1 N17 END HET 3Q0 35 HETNAM 3Q0 6-(3-amino-2H-indazol-6-yl)-N~4~-ethylpyrimidine-2,4-di HETNAM 2 3Q0 amine FORMUL 3Q0 C13 H15 N7 RESIDUE 3Q1 40 CONECT C9 3 C8 C10 H9 CONECT C8 3 C9 C7 H8 CONECT C6 3 C7 C5 H6 CONECT C12 3 C11 C13 H12 CONECT C10 3 C9 C5 C2 CONECT C7 3 C8 C6 C11 CONECT C5 3 C6 C10 N4 CONECT C11 3 C12 C7 N17 CONECT C13 3 C12 N14 N18 CONECT C2 3 C10 N3 N1 CONECT C15 3 N17 N14 N16 CONECT C19 4 C20 N18 H19 H19A CONECT C23 4 C22 N18 H23 H23A CONECT C20 4 C19 O21 H20 H20A CONECT C22 4 C23 O21 H22 H22A CONECT N17 2 C11 C15 CONECT N14 2 C13 C15 CONECT N3 3 C2 N4 HN3 CONECT N4 2 C5 N3 CONECT N18 3 C13 C19 C23 CONECT N1 3 C2 HN1 HN1A CONECT N16 3 C15 HN16 HN1B CONECT O21 2 C20 C22 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN16 1 N16 CONECT HN1B 1 N16 CONECT HN3 1 N3 END HET 3Q1 40 HETNAM 3Q1 6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol HETNAM 2 3Q1 -3-amine FORMUL 3Q1 C15 H17 N7 O1 RESIDUE 3Q2 43 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C8 C9 H4 CONECT C5 3 C1 C7 C10 CONECT C6 3 C2 C3 C8 CONECT C7 3 C3 C5 N20 CONECT C8 3 C4 C6 N17 CONECT C9 3 C4 N18 N21 CONECT C10 3 C5 N19 N22 CONECT C11 3 N17 N18 N23 CONECT C12 4 C13 N21 H12 H12A CONECT C13 4 C12 O24 H13 H13A CONECT C14 4 C15 O24 H14 H14A CONECT C15 4 C14 C16 N21 H15 CONECT C16 4 C15 H16 H16A H16B CONECT N17 2 C8 C11 CONECT N18 2 C9 C11 CONECT N19 3 C10 N20 HN19 CONECT N20 2 C7 N19 CONECT N21 3 C9 C12 C15 CONECT N22 3 C10 HN22 HN2A CONECT N23 3 C11 HN23 HN2B CONECT O24 2 C13 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT HN23 1 N23 CONECT HN2B 1 N23 CONECT HN19 1 N19 END HET 3Q2 43 HETNAM 3Q2 6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-y HETNAM 2 3Q2 l}-2H-indazol-3-amine FORMUL 3Q2 C16 H19 N7 O1 RESIDUE 3Q3 54 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C5 C10 H4 CONECT C5 3 C4 C11 H5 CONECT C6 3 C2 C13 H6 CONECT C7 3 C3 C13 H7 CONECT C8 3 C11 C12 H8 CONECT C9 3 C14 C15 H9 CONECT C10 3 C4 C12 C16 CONECT C11 3 C5 C8 C14 CONECT C12 3 C8 C10 N26 CONECT C13 3 C6 C7 N30 CONECT C14 3 C9 C11 N23 CONECT C15 3 C9 N24 N27 CONECT C16 3 C10 N25 N28 CONECT C17 3 N23 N24 N29 CONECT C18 3 C22 N30 O31 CONECT C19 4 C21 N27 H19 H19A CONECT C20 4 C22 N27 H20 H20A CONECT C21 4 C19 O32 H21 H21A CONECT C22 4 C18 C20 O32 H22 CONECT N23 2 C14 C17 CONECT N24 2 C15 C17 CONECT N25 3 C16 N26 HN25 CONECT N26 2 C12 N25 CONECT N27 3 C15 C19 C20 CONECT N28 3 C16 HN28 HN2A CONECT N29 3 C17 HN29 HN2B CONECT N30 3 C13 C18 HN30 CONECT O31 1 C18 CONECT O32 2 C21 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT HN29 1 N29 CONECT HN2B 1 N29 CONECT HN30 1 N30 CONECT HN25 1 N25 END HET 3Q3 54 HETNAM 3Q3 (2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4- HETNAM 2 3Q3 yl]-N-phenylmorpholine-2-carboxamide FORMUL 3Q3 C22 H22 N8 O2 RESIDUE 3Q4 59 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C5 C10 H4 CONECT C5 3 C4 C11 H5 CONECT C6 3 C2 C13 H6 CONECT C7 3 C3 C13 H7 CONECT C8 3 C11 C12 H8 CONECT C9 3 C14 C15 H9 CONECT C10 3 C4 C12 C16 CONECT C11 3 C5 C8 C14 CONECT C12 3 C8 C10 N28 CONECT C13 3 C6 C7 N32 CONECT C14 3 C9 C11 N25 CONECT C15 3 C9 N26 N29 CONECT C16 3 C10 N27 N30 CONECT C17 3 N25 N26 N31 CONECT C18 3 C22 N32 O33 CONECT C19 4 C20 C22 H19 H19A CONECT C20 4 C19 C23 H20 H20A CONECT C21 4 C22 N29 H21 H21A CONECT C22 4 C18 C19 C21 H22 CONECT C23 4 C20 C24 N29 H23 CONECT C24 4 C23 H24 H24A H24B CONECT N25 2 C14 C17 CONECT N26 2 C15 C17 CONECT N27 3 C16 N28 HN27 CONECT N28 2 C12 N27 CONECT N29 3 C15 C21 C23 CONECT N30 3 C16 HN30 HN3A CONECT N31 3 C17 HN31 HN3B CONECT N32 3 C13 C18 HN32 CONECT O33 1 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HN30 1 N30 CONECT HN3A 1 N30 CONECT HN31 1 N31 CONECT HN3B 1 N31 CONECT HN32 1 N32 CONECT HN27 1 N27 END HET 3Q4 59 HETNAM 3Q4 (3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin HETNAM 2 3Q4 -4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide FORMUL 3Q4 C24 H26 N8 O1 RESIDUE 3Q5 62 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C8 C9 H4 CONECT C5 3 C1 C7 C10 CONECT C6 3 C2 C3 C8 CONECT C7 3 C3 C5 N26 CONECT C8 3 C4 C6 N23 CONECT C9 3 C4 N24 N27 CONECT C10 3 C5 N25 N28 CONECT C11 3 N23 N24 N29 CONECT C12 3 N30 O31 O32 CONECT C13 4 C14 C16 H13 H13A CONECT C14 4 C13 C17 H14 H14A CONECT C15 4 C16 N27 H15 H15A CONECT C16 4 C13 C15 N30 H16 CONECT C17 4 C14 C18 N27 H17 CONECT C18 4 C17 H18 H18A H18B CONECT C19 4 C22 H19 H19A H19B CONECT C20 4 C22 H20 H20A H20B CONECT C21 4 C22 H21 H21A H21B CONECT C22 4 C19 C20 C21 O32 CONECT N23 2 C8 C11 CONECT N24 2 C9 C11 CONECT N25 3 C10 N26 HN25 CONECT N26 2 C7 N25 CONECT N27 3 C9 C15 C17 CONECT N28 3 C10 HN28 HN2A CONECT N29 3 C11 HN29 HN2B CONECT N30 3 C12 C16 HN30 CONECT O31 1 C12 CONECT O32 2 C12 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT HN29 1 N29 CONECT HN2B 1 N29 CONECT HN30 1 N30 CONECT HN25 1 N25 END HET 3Q5 62 HETNAM 3Q5 tert-butyl {(3R,6S)-1-[2-amino-6-(3-amino-2H-indazol-6- HETNAM 2 3Q5 yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl}carbamate FORMUL 3Q5 C22 H30 N8 O2 RESIDUE 3Q6 62 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C8 C9 H4 CONECT C5 3 C1 C7 C10 CONECT C6 3 C2 C3 C8 CONECT C7 3 C3 C5 N26 CONECT C8 3 C4 C6 N23 CONECT C9 3 C4 N24 N27 CONECT C10 3 C5 N25 N28 CONECT C11 3 N23 N24 N29 CONECT C12 3 N30 O31 O32 CONECT C13 4 C16 C17 H13 H13A CONECT C14 4 C16 N27 H14 H14A CONECT C15 4 C17 N27 H15 H15A CONECT C16 4 C13 C14 C18 H16 CONECT C17 4 C13 C15 N30 H17 CONECT C18 4 C16 H18 H18A H18B CONECT C19 4 C22 H19 H19A H19B CONECT C20 4 C22 H20 H20A H20B CONECT C21 4 C22 H21 H21A H21B CONECT C22 4 C19 C20 C21 O32 CONECT N23 2 C8 C11 CONECT N24 2 C9 C11 CONECT N25 3 C10 N26 HN25 CONECT N26 2 C7 N25 CONECT N27 3 C9 C14 C15 CONECT N28 3 C10 HN28 HN2A CONECT N29 3 C11 HN29 HN2B CONECT N30 3 C12 C17 HN30 CONECT O31 1 C12 CONECT O32 2 C12 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT HN29 1 N29 CONECT HN2B 1 N29 CONECT HN30 1 N30 CONECT HN25 1 N25 END HET 3Q6 62 HETNAM 3Q6 tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6- HETNAM 2 3Q6 yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate FORMUL 3Q6 C22 H30 N8 O2 RESIDUE 3QB 61 CONECT C4 4 C7 C3 O5 H1 CONECT C14 4 C13 N2 H2 H3 CONECT C5 4 O5 C1 S1 H4 CONECT C6 4 S1 H5 H6 H7 CONECT C11 4 C10 C12 N2 H8 CONECT C7 4 C4 C8 N1 H9 CONECT C8 4 C7 C9 O8 H10 CONECT C9 4 C8 H11 H12 H13 CONECT C10 3 C11 N1 O9 CONECT C12 4 C11 C13 H14 H15 CONECT C13 4 C14 C12 C16 H16 CONECT N1 3 C7 C10 H17 CONECT N2 3 C14 C11 C15 CONECT C3 4 C4 O7 C2 H19 CONECT C18 4 C17 H20 H21 H22 CONECT C17 4 C18 C16 H23 H24 CONECT C16 4 C13 C17 H25 H26 CONECT C15 4 N2 H27 H28 H29 CONECT O9 1 C10 CONECT O8 2 C8 H30 CONECT O5 2 C4 C5 CONECT O7 2 C3 H31 CONECT C2 4 C3 O6 C1 H32 CONECT O6 2 C2 H33 CONECT C1 4 C5 C2 O4 H34 CONECT O4 2 C1 H35 CONECT S1 2 C5 C6 CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C11 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 N1 CONECT H19 1 C3 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C16 CONECT H26 1 C16 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C15 CONECT H30 1 O8 CONECT H31 1 O7 CONECT H32 1 C2 CONECT H33 1 O6 CONECT H34 1 C1 CONECT H35 1 O4 END HET 3QB 61 HETSYN 3QB methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-pr HETSYN 2 3QB opyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyrano HETSYN 3 3QB side HETNAM 3QB LINCOMYCIN FORMUL 3QB C18 H34 N2 O6 S1 RESIDUE 3QC 48 CONECT C1 3 C2 C14 C6 CONECT C2 4 C1 N3 H21A H22A CONECT C11 3 C12 C6 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C29 CONECT C14 3 C1 C13 C33 CONECT C19 3 C20 C17 H19 CONECT C20 3 C19 C21 O28 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT O28 2 C20 H28 CONECT C33 4 C14 H331 H332 H333 CONECT N3 3 C2 C4 C38 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 C6 C17 H5 CONECT C6 3 C1 C11 C5 CONECT C17 3 C19 C5 C23 CONECT C23 3 C22 C17 H23 CONECT C29 4 C13 H291 H292 H293 CONECT C38 3 N3 N39 O48 CONECT N39 3 C38 C40 C44 CONECT C40 4 N39 H401 H402 H403 CONECT C44 4 N39 H441 H442 H443 CONECT O48 1 C38 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H28 1 O28 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H23 1 C23 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET 3QC 48 HETNAM 3QC (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDR HETNAM 2 3QC OISOQUINOLINE-2(1H)-CARBOXAMIDE FORMUL 3QC C20 H24 N2 O2 RESIDUE 3QD 12 CONECT C12 4 C13 H1 H2 H3 CONECT C13 4 C12 B1 H4 H5 CONECT B1 3 C13 O2 O1 CONECT O2 2 B1 H7 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H7 1 O2 CONECT O1 2 B1 H6 CONECT H6 1 O1 END HET 3QD 12 HETNAM 3QD ethylboronic acid FORMUL 3QD C2 H7 B1 O2 RESIDUE 3QI 33 CONECT CAA 4 CAL HAA HAAA HAAB CONECT CAB 4 CAM HAB HABA HABB CONECT CAC 4 CAN HAC HACA HACB CONECT OAD 1 CAQ CONECT SAE 2 CAP HSAE CONECT CAF 3 CAG NAI HAF CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAL CAO HAH CONECT NAI 2 CAF CAO CONECT NAJ 2 CAP CAR CONECT SAK 2 CAM CAR CONECT CAL 3 CAA CAG CAH CONECT CAM 3 CAB SAK CAN CONECT CAN 3 CAC CAM CAS CONECT CAO 3 CAH NAI NAT CONECT CAP 3 SAE NAJ NAT CONECT CAQ 3 OAD CAS NAT CONECT CAR 3 NAJ SAK CAS CONECT CAS 3 CAN CAQ CAR CONECT NAT 3 CAO CAP CAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HSAE 1 SAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH END HET 3QI 33 HETNAM 3QI 5,6-DIMETHYL-3-(4-METHYL-2-PYRIDINYL)-2-THIOXO-2,3-DIHY HETNAM 2 3QI DROTHIENO[2,3- D]PYRIMIDIN-4(1H)-ONE FORMUL 3QI C14 H13 N3 O1 S2 RESIDUE 3QJ 26 CONECT B1 4 O3 O2 C13 O1 CONECT O3 2 B1 H1 CONECT O2 2 B1 H2 CONECT C13 4 B1 C12 H3 H4 CONECT C12 4 C13 C11 H5 H6 CONECT C11 4 C12 C10 H7 H8 CONECT C10 4 C11 C9 H9 H10 CONECT C9 4 C10 C8 H11 H12 CONECT C8 4 C9 H13 H14 H15 CONECT H1 1 O3 CONECT H2 1 O2 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C8 CONECT O1 2 B1 H16 CONECT H16 1 O1 END HET 3QJ 26 HETNAM 3QJ hexyl(trihydroxy)borate(1-) FORMUL 3QJ C6 H16 B1 O3 1- RESIDUE 3QK 32 CONECT C6 4 C7 H1 H2 H3 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 H6 H7 CONECT C9 4 C8 C10 H8 H9 CONECT C10 4 C9 C11 H10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C11 C13 H14 H15 CONECT C13 4 C12 B1 H16 H17 CONECT B1 4 C13 O2 O3 O1 CONECT O2 2 B1 H18 CONECT O3 2 B1 H19 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 O2 CONECT H19 1 O3 CONECT O1 2 B1 H20 CONECT H20 1 O1 END HET 3QK 32 HETNAM 3QK trihydroxy(octyl)borate(1-) FORMUL 3QK C8 H20 B1 O3 1- RESIDUE 3QN 48 CONECT C1 3 O1 C8 OXT CONECT N1 3 C8 H1 H2 CONECT O1 1 C1 CONECT P1 4 O3 O4 O5 O6 CONECT C2 3 C3 C7 H3 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 O2 C5 CONECT O2 2 C4 H23 CONECT C5 3 C4 C6 C14 CONECT C6 3 C5 C7 C15 CONECT C7 3 C2 C6 H4 CONECT C8 4 C1 N1 C9 H5 CONECT C9 4 C8 C12 H6 H7 CONECT C10 4 C11 C12 H8 H22 CONECT C11 4 C10 N2 H9 H10 CONECT C12 4 C9 C10 H11 H12 CONECT N2 2 C11 C14 CONECT O3 2 P1 H13 CONECT C13 4 C3 H14 H15 H16 CONECT O4 1 P1 CONECT O5 2 P1 H17 CONECT C14 3 C5 N2 H18 CONECT O6 2 P1 C15 CONECT C15 4 C6 O6 H19 H20 CONECT OXT 2 C1 HXT CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C2 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 O3 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 O5 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT HXT 1 OXT CONECT H22 1 C10 CONECT H23 1 O2 END HET 3QN 48 HETNAM 3QN (E)-N~6~-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]be HETNAM 2 3QN nzylidene}-L-lysine FORMUL 3QN C15 H23 N2 O7 P1 RESIDUE 3QO 24 CONECT CAA 3 CAB CAC HAA CONECT CAB 3 CAA CAF HAB CONECT CAC 3 CAA CAG HAC CONECT CAD 3 CAH NAK HAD CONECT CAE 3 CAI NAK HAE CONECT CAF 3 CAB CAL HAF CONECT CAG 3 CAC CAL HAG CONECT CAH 3 CAD CAM HAH CONECT CAI 3 CAE CAM HAI CONECT CAJ 4 CAL CAM HAJ HAJA CONECT NAK 2 CAD CAE CONECT CAL 3 CAF CAG CAJ CONECT CAM 3 CAH CAI CAJ CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET 3QO 24 HETNAM 3QO 4-benzylpyridine FORMUL 3QO C12 H11 N1 RESIDUE 3QP 40 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 C14 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 HO04 CONECT C05 3 C03 C06 C15 CONECT C06 3 C05 C07 C13 CONECT C07 4 C06 O08 H07 H07A CONECT O08 2 C07 P09 CONECT P09 4 O08 O10 O11 O12 CONECT O10 2 P09 HO10 CONECT O11 1 P09 CONECT O12 2 P09 HO12 CONECT C13 3 C06 C14 H13 CONECT C14 3 C02 C13 H14 CONECT C15 3 C05 N16 H15 CONECT N16 2 C15 C17 CONECT C17 4 N16 C18 C22 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 3 C18 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 HO21 CONECT C22 3 C17 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 HO24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT HO04 1 O04 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO21 1 O21 CONECT HO24 1 O24 END HET 3QP 40 HETNAM 3QP (E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzy HETNAM 2 3QP lidene}-L-aspartic acid FORMUL 3QP C13 H16 N1 O9 P1 RESIDUE 3QQ 64 CONECT C4 4 C2 N5 H1 H2 CONECT C6 4 C7 N5 H3 H4 CONECT C11 3 C10 C12 H5 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 H7 CONECT C10 3 C11 C9 F13 CONECT C12 3 C11 C7 H8 CONECT C3 4 C2 H9 H10 H11 CONECT C1 4 C2 H12 H13 H14 CONECT C2 4 C4 C3 C1 H15 CONECT N5 3 C4 C6 S14 CONECT F13 1 C10 CONECT S14 4 N5 O15 O16 C17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT C17 3 S14 C18 C22 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 N21 N23 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H18 CONECT N23 3 C20 C24 H19 CONECT C24 4 N23 C25 C29 H20 CONECT C25 4 C24 C26 H21 H22 CONECT C26 4 C25 N27 H23 H24 CONECT N27 3 C26 C28 S30 CONECT C28 4 N27 C29 H25 H26 CONECT C29 4 C24 C28 H27 H28 CONECT S30 4 N27 O31 O32 C33 CONECT O31 1 S30 CONECT O32 1 S30 CONECT C33 4 S30 H29 H30 H31 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C12 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C2 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C22 CONECT H19 1 N23 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C33 CONECT H30 1 C33 CONECT H31 1 C33 END HET 3QQ 64 HETNAM 3QQ N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulf HETNAM 2 3QQ onyl)piperidin-4-yl]amino}pyridine-3-sulfonamide FORMUL 3QQ C22 H31 F1 N4 O4 S2 RESIDUE 3QR 48 CONECT C4 4 C5 C3 O4 H1 CONECT C5 4 C4 C6 O5 H2 CONECT C6 4 C5 O6 H3 H4 CONECT C3 4 C4 O3 C2 H5 CONECT CAX 3 CAW CAB H6 CONECT CAW 3 CAX SBA CAV CONECT SBA 4 CAW OBB OBC NAZ CONECT OBB 1 SBA CONECT OBC 1 SBA CONECT NAZ 3 SBA CAY H7 CONECT CAY 3 NAZ OBD CAV CONECT OBD 1 CAY CONECT CAU 3 CAT H12 CAV CONECT CAT 3 CAU CAB H13 CONECT CAB 3 CAX CAT NAA CONECT NAA 3 CAB CAC NAF CONECT CAC 3 NAA CAD H14 CONECT NAF 2 NAA NAE CONECT NAE 2 NAF CAD CONECT CAD 3 CAC NAE CAG CONECT CAG 4 CAD O1 H15 H16 CONECT O1 2 CAG C1 CONECT C1 4 O1 O5 C2 H17 CONECT O5 2 C5 C1 CONECT O6 2 C6 H18 CONECT O4 2 C4 H19 CONECT O3 2 C3 H20 CONECT C2 4 C3 C1 O2 H21 CONECT O2 2 C2 H22 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C3 CONECT H6 1 CAX CONECT H7 1 NAZ CONECT H12 1 CAU CONECT H13 1 CAT CONECT H14 1 CAC CONECT H15 1 CAG CONECT H16 1 CAG CONECT H17 1 C1 CONECT H18 1 O6 CONECT H19 1 O4 CONECT H20 1 O3 CONECT H21 1 C2 CONECT H22 1 O2 CONECT CAV 3 CAW CAY CAU END HET 3QR 48 HETNAM 3QR [1-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl HETNAM 2 3QR )-1H-1,2,3-triazol-4-yl]methyl alpha-L-idopyranoside FORMUL 3QR C16 H18 N4 O9 S1 RESIDUE 3QS 57 CONECT C4 4 C5 C3 H1 H2 CONECT C5 4 C4 N6 H3 H4 CONECT C11 3 C12 N10 H5 CONECT C7 4 C8 N6 H6 H7 CONECT C8 4 C7 C3 H8 H9 CONECT C9 3 N6 N10 N14 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 N14 N15 CONECT C3 4 C4 C8 O2 H11 CONECT C1 4 O2 H12 H13 H14 CONECT O2 2 C3 C1 CONECT N6 3 C5 C7 C9 CONECT N10 2 C11 C9 CONECT N14 2 C9 C13 CONECT N15 3 C13 C16 H15 CONECT C16 3 N15 C17 N29 CONECT C17 3 C16 C18 H16 CONECT C18 3 C17 C19 N22 CONECT C19 3 C18 C20 C28 CONECT C20 3 C19 C21 H17 CONECT C21 3 C20 N22 H18 CONECT N22 3 C18 C21 C23 CONECT C23 4 N22 C24 C27 H19 CONECT C24 4 C23 C25 H20 H21 CONECT C25 4 C24 C26 H22 H23 CONECT C26 4 C25 C27 H24 H25 CONECT C27 4 C23 C26 H26 H27 CONECT C28 3 C19 N29 H28 CONECT N29 2 C16 C28 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C11 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C12 CONECT H11 1 C3 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 N15 CONECT H16 1 C17 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C28 END HET 3QS 57 HETNAM 3QS 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4 HETNAM 2 3QS -yl]-1H-pyrrolo[3,2-c]pyridin-6-amine FORMUL 3QS C22 H28 N6 O1 RESIDUE 3QT 42 CONECT C1 3 N1 C2 C17 CONECT N1 2 C1 C20 CONECT C2 3 C1 C3 H2 CONECT N2 3 N3 C6 C14 CONECT C3 3 C2 C4 H3 CONECT N3 2 N2 C7 CONECT C4 3 C3 C5 C16 CONECT N4 2 N5 C9 CONECT C5 4 C4 C6 H5 H5A CONECT N5 3 N4 C10 C11 CONECT C6 3 N2 C5 C15 CONECT N6 2 C14 C15 CONECT C7 3 N3 C8 C12 CONECT C8 3 C7 C9 C10 CONECT C9 3 N4 C8 H9 CONECT C10 3 N5 C8 H10 CONECT C11 4 N5 H11 H11A H11B CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N2 N6 C13 CONECT C15 3 C6 N6 H15 CONECT C16 3 C4 C17 H16 CONECT C17 3 C1 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N1 C19 H20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET 3QT 42 HETNAM 3QT 6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin HETNAM 2 3QT -3-yl]methyl}quinoline FORMUL 3QT C20 H16 N6 RESIDUE 3QU 26 CONECT OAA 1 NAP CONECT OAB 1 NAP CONECT CAC 3 CAE NAL HAC CONECT CAD 3 CAF NAL HAD CONECT CAE 3 CAC CAM HAE CONECT CAF 3 CAD CAM HAF CONECT CAG 3 CAI CAN HAG CONECT CAH 3 CAJ CAN HAH CONECT CAI 3 CAG CAO HAI CONECT CAJ 3 CAH CAO HAJ CONECT CAK 4 CAM CAN HAK HAKA CONECT NAL 2 CAC CAD CONECT CAM 3 CAE CAF CAK CONECT CAN 3 CAG CAH CAK CONECT CAO 3 CAI CAJ NAP CONECT NAP 3 OAA OAB CAO CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET 3QU 26 HETNAM 3QU 4-(4-nitrobenzyl)pyridine FORMUL 3QU C12 H10 N2 O2 RESIDUE 3QV 19 CONECT C1 3 O1 C2 C10 CONECT N1 1 C7 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT O2 1 C8 CONECT C3 3 C2 C4 H3 CONECT O3 2 C8 C9 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 2 N1 C6 CONECT C8 3 O2 O3 C6 CONECT C9 3 O3 C4 C10 CONECT C10 3 C1 C9 H10 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 END HET 3QV 19 HETNAM 3QV 7-hydroxy-2-oxo-2H-chromene-3-carbonitrile FORMUL 3QV C10 H5 N1 O3 RESIDUE 3QW 60 CONECT C14 3 C13 N15 H1 CONECT C5 3 C6 C10 N4 CONECT C6 3 C5 C7 H2 CONECT C11 3 C10 C12 H3 CONECT C7 3 C6 N8 N19 CONECT C9 3 C10 N8 H4 CONECT C10 3 C5 C11 C9 CONECT C12 3 C11 C13 N4 CONECT C13 3 C14 C12 C18 CONECT C3 4 C2 H5 H6 H7 CONECT C1 4 C2 H8 H9 H10 CONECT C2 4 C3 C1 N4 H11 CONECT N4 3 C5 C12 C2 CONECT N8 2 C7 C9 CONECT N15 3 C14 N17 H12 CONECT N17 2 N15 C18 CONECT C18 3 C13 N17 H13 CONECT N19 3 C7 C20 H14 CONECT C20 3 N19 C21 N25 CONECT C21 3 C20 C22 H15 CONECT C22 3 C21 N23 H16 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 N26 CONECT N25 2 C20 C24 CONECT N26 3 C24 C27 C31 CONECT C27 4 N26 C28 H17 H18 CONECT C28 4 C27 C29 H19 H20 CONECT C29 4 C28 C30 O32 H21 CONECT C30 4 C29 C31 H22 H23 CONECT C31 4 N26 C30 H24 H25 CONECT O32 2 C29 C33 CONECT C33 4 O32 H26 H27 H28 CONECT H1 1 C14 CONECT H2 1 C6 CONECT H3 1 C11 CONECT H4 1 C9 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 N15 CONECT H13 1 C18 CONECT H14 1 N19 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C30 CONECT H23 1 C30 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C33 CONECT H27 1 C33 CONECT H28 1 C33 END HET 3QW 60 HETNAM 3QW N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan HETNAM 2 3QW -2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-a HETNAM 3 3QW mine FORMUL 3QW C23 H28 N8 O1 RESIDUE 3QX 37 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 N3 H1 CONECT N3 2 C2 N4 CONECT N4 3 N3 C5 C7 CONECT C5 3 N4 C6 C9 CONECT C6 3 C1 C5 N13 CONECT C7 3 N4 C8 H2 CONECT C8 3 C7 C9 H3 CONECT C9 3 C5 C8 H4 CONECT C10 3 C1 N11 O12 CONECT N11 3 C10 H5 H6 CONECT O12 1 C10 CONECT N13 3 C6 C14 H7 CONECT C14 4 N13 C15 C18 H8 CONECT C15 4 C14 C16 H9 H10 CONECT C16 4 C15 C17 H11 H12 CONECT C17 4 C16 C18 H13 H14 CONECT C18 4 C14 C17 C19 F20 CONECT C19 4 C18 H15 H16 H17 CONECT F20 1 C18 CONECT H1 1 C2 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 N11 CONECT H6 1 N11 CONECT H7 1 N13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C19 END HET 3QX 37 HETNAM 3QX 4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[ HETNAM 2 3QX 1,2-b]pyridazine-3-carboxamide FORMUL 3QX C14 H17 F1 N4 O1 RESIDUE 3QY 51 CONECT C4 4 C5 C3 H1 H2 CONECT C5 4 C4 N6 H3 H4 CONECT C11 3 C12 N10 H5 CONECT C7 4 C8 N6 H6 H7 CONECT C8 4 C7 C3 H8 H9 CONECT C9 3 N6 N10 N14 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 N14 N15 CONECT C3 4 C4 C8 O2 H11 CONECT C1 4 O2 H12 H13 H14 CONECT O2 2 C3 C1 CONECT N6 3 C5 C7 C9 CONECT N10 2 C11 C9 CONECT N14 2 C9 C13 CONECT N15 3 C13 C16 H15 CONECT C16 3 N15 C17 N31 CONECT C17 3 C16 C18 H16 CONECT C18 3 C17 C19 N22 CONECT C19 3 C18 C20 C30 CONECT C20 3 C19 C21 H17 CONECT C21 3 C20 N22 C24 CONECT N22 3 C18 C21 H18 CONECT C24 3 C21 C25 C29 CONECT C25 3 C24 N26 H19 CONECT N26 3 C25 N28 H20 CONECT N28 2 N26 C29 CONECT C29 3 C24 N28 H21 CONECT C30 3 C19 N31 H22 CONECT N31 2 C16 C30 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C11 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C12 CONECT H11 1 C3 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 N15 CONECT H16 1 C17 CONECT H17 1 C20 CONECT H18 1 N22 CONECT H19 1 C25 CONECT H20 1 N26 CONECT H21 1 C29 CONECT H22 1 C30 END HET 3QY 51 HETNAM 3QY N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyr HETNAM 2 3QY azol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine FORMUL 3QY C20 H22 N8 O1 RESIDUE 3QZ 54 CONECT CAA 4 CAP HAA HAAA HAAB CONECT CAB 4 CAV HAB HABA HABB CONECT CAC 4 CAW HAC HACA HACB CONECT OAD 1 CAP CONECT OAE 1 CAQ CONECT OAF 2 CAX HOAF CONECT CAG 3 CAQ CAR HAG CONECT CAH 4 CAJ CAR HAH HAHA CONECT CAI 4 CAM CAQ HAI HAIA CONECT CAJ 4 CAH CAS HAJ HAJA CONECT CAK 4 CAN CAT HAK HAKA CONECT CAL 4 CAO CAU HAL HALA CONECT CAM 4 CAI CAV HAM HAMA CONECT CAN 4 CAK CAW HAN HANA CONECT CAO 4 CAL CAX HAO HAOA CONECT CAP 3 CAA OAD CAX CONECT CAQ 3 OAE CAG CAI CONECT CAR 3 CAG CAH CAV CONECT CAS 4 CAJ CAT CAU HAS CONECT CAT 4 CAK CAS CAV HAT CONECT CAU 4 CAL CAS CAW HAU CONECT CAV 4 CAB CAM CAR CAT CONECT CAW 4 CAC CAN CAU CAX CONECT CAX 4 OAF CAO CAP CAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU END HET 3QZ 54 HETNAM 3QZ (9beta)-17-hydroxypregn-4-ene-3,20-dione FORMUL 3QZ C21 H30 O3 RESIDUE 3R0 50 CONECT C4 4 C5 C3 H1 H2 CONECT C5 4 C4 N6 H3 H4 CONECT C11 3 C12 N10 H5 CONECT C7 4 C8 N6 H6 H7 CONECT C8 4 C7 C3 H8 H9 CONECT C9 3 N6 N10 N14 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 N14 N15 CONECT C3 4 C4 C8 O2 H11 CONECT C1 4 O2 H12 H13 H14 CONECT O2 2 C3 C1 CONECT N6 3 C5 C7 C9 CONECT N10 2 C11 C9 CONECT N14 2 C9 C13 CONECT N15 3 C13 C16 H15 CONECT C16 3 N15 C17 N21 CONECT C17 3 C16 C18 H16 CONECT C18 3 C17 C19 N24 CONECT C19 3 C18 C20 N22 CONECT C20 3 C19 N21 H17 CONECT N21 2 C16 C20 CONECT N22 3 C19 C23 H18 CONECT C23 3 N22 N24 C26 CONECT N24 2 C18 C23 CONECT C26 3 C23 C27 C31 CONECT C27 3 C26 N28 H20 CONECT N28 3 C27 N30 H21 CONECT N30 2 N28 C31 CONECT C31 3 C26 N30 H22 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C11 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C12 CONECT H11 1 C3 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 N15 CONECT H16 1 C17 CONECT H17 1 C20 CONECT H18 1 N22 CONECT H20 1 C27 CONECT H21 1 N28 CONECT H22 1 C31 END HET 3R0 50 HETNAM 3R0 N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyr HETNAM 2 3R0 azol-4-yl)-3H-imidazo[4,5-c]pyridin-6-amine FORMUL 3R0 C19 H21 N9 O1 RESIDUE 3R1 50 CONECT C4 3 C3 N5 N14 CONECT C6 3 N5 N7 N8 CONECT C11 4 C9 H1 H2 H3 CONECT C9 4 C11 C12 N8 H4 CONECT C12 4 C9 O13 H5 H6 CONECT C3 3 C4 C2 H7 CONECT C1 4 C2 H8 H9 H10 CONECT C2 3 C3 C1 N7 CONECT N5 2 C4 C6 CONECT N7 2 C6 C2 CONECT N8 3 C6 C9 H11 CONECT O13 2 C12 H12 CONECT N14 3 C4 C15 H13 CONECT C15 3 N14 C16 N20 CONECT C16 3 C15 C17 H14 CONECT C17 3 C16 C18 N21 CONECT C18 3 C17 C19 H15 CONECT C19 3 C18 N20 H16 CONECT N20 2 C15 C19 CONECT N21 3 C17 C22 H17 CONECT C22 3 N21 O23 C24 CONECT O23 1 C22 CONECT C24 3 C22 C25 C29 CONECT C25 3 C24 C26 CL2 CONECT C26 3 C25 C27 H18 CONECT C27 3 C26 C28 H19 CONECT C28 3 C27 C29 H20 CONECT C29 3 C24 C28 CL1 CONECT CL1 1 C29 CONECT CL2 1 C25 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C9 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C3 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 N8 CONECT H12 1 O13 CONECT H13 1 N14 CONECT H14 1 C16 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 N21 CONECT H18 1 C26 CONECT H19 1 C27 CONECT H20 1 C28 END HET 3R1 50 HETNAM 3R1 2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino HETNAM 2 3R1 }-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide FORMUL 3R1 C20 H20 Cl2 N6 O2 RESIDUE 3R2 62 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H1 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H2 H3 H4 CONECT C6 3 C5 N1 H5 CONECT N1 3 C2 C6 C1C CONECT C1C 4 N1 O4C C2C H6 CONECT O4C 2 C1C C4C CONECT C2C 4 C1C C3C H7 H8 CONECT C3C 4 C2C O3C C4C H9 CONECT O3C 2 C3C H10 CONECT C4C 4 O4C C3C C5C H11 CONECT C5C 4 C4C O5C H12 H13 CONECT O5C 2 C5C PA CONECT PA 4 O5C O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H14 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H15 CONECT O2B 1 PB CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' C7' H16 CONECT C2' 4 C1' C3' H17 H18 CONECT C3' 4 C2' O3' C4' H19 CONECT O3' 2 C3' H20 CONECT C4' 4 C3' O4' C5' H21 CONECT O4' 2 C4' H22 CONECT C5' 4 C4' C6' C7' H23 CONECT C6' 4 C5' H24 H25 H26 CONECT C7' 4 C1' C5' H27 H28 CONECT H1 1 N3 CONECT H2 1 C5M CONECT H3 1 C5M CONECT H4 1 C5M CONECT H5 1 C6 CONECT H6 1 C1C CONECT H7 1 C2C CONECT H8 1 C2C CONECT H9 1 C3C CONECT H10 1 O3C CONECT H11 1 C4C CONECT H12 1 C5C CONECT H13 1 C5C CONECT H14 1 O2A CONECT H15 1 O1B CONECT H16 1 C1' CONECT H17 1 C2' CONECT H18 1 C2' CONECT H19 1 C3' CONECT H20 1 O3' CONECT H21 1 C4' CONECT H22 1 O4' CONECT H23 1 C5' CONECT H24 1 C6' CONECT H25 1 C6' CONECT H26 1 C6' CONECT H27 1 C7' CONECT H28 1 C7' END HET 3R2 62 HETNAM 3R2 2'-deoxy-5'-O-[(R)-{[(R)-{[(1S,3R,4R,5S)-3,4-dihydroxy- HETNAM 2 3R2 5-methylcyclohexyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy HETNAM 3 3R2 )phosphoryl]-3,4-dihydrothymidine FORMUL 3R2 C17 H28 N2 O13 P2 RESIDUE 3R5 31 CONECT C1 3 C2 O18 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 O8 CONECT C7 3 C2 C6 H7 CONECT O8 2 C6 C9 CONECT C9 4 O8 H9 H9A H9B CONECT O10 2 C3 C11 CONECT C11 4 O10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 1 C1 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET 3R5 31 HETNAM 3R5 5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde FORMUL 3R5 C14 H13 N1 O3 RESIDUE 3R9 24 CONECT O 2 C H1 CONECT N 3 CA CAM CAJ CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 N C CB H3 CONECT CB 4 CA SAH H4 H5 CONECT SAH 2 CB CAM CONECT CAM 4 N SAH CAF H6 CONECT CAF 4 CAM SAG H7 H8 CONECT SAG 2 CAF CAJ CONECT CAJ 4 N SAG CAD H9 CONECT CAD 4 CAJ SAC H10 H11 CONECT SAC 2 CAD H12 CONECT H1 1 O CONECT H3 1 CA CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 CAM CONECT H7 1 CAF CONECT H8 1 CAF CONECT H9 1 CAJ CONECT H10 1 CAD CONECT H11 1 CAD CONECT H12 1 SAC END HET 3R9 24 HETNAM 3R9 (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4 HETNAM 2 3R9 ,3-b][1,3]thiazole-3-carboxylic acid FORMUL 3R9 C7 H11 N1 O2 S3 RESIDUE 3RA 36 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE NAG CONECT NAG 3 CAF CAH HNAG CONECT CAH 3 NAG NAI NAL CONECT NAI 2 CAH CAJ CONECT CAJ 3 NAI CAK CAN CONECT CAK 3 CAJ NAL OAM CONECT NAL 2 CAH CAK CONECT OAM 1 CAK CONECT CAN 4 CAJ CAO HAN HANA CONECT CAO 3 CAN CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR OAU CONECT CAR 3 CAQ CAS OAW CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAO CAS HAT CONECT OAU 2 CAQ CAV CONECT CAV 4 OAU OAW HAV HAVA CONECT OAW 2 CAR CAV CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HNAG 1 NAG CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAP 1 CAP CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV END HET 3RA 36 HETNAM 3RA 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imida HETNAM 2 3RA zol-4-one FORMUL 3RA C17 H13 N3 O3 RESIDUE 3RC 34 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C6 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 C9 CONECT C6 3 N3 C5 N7 CONECT N7 3 C6 C8 H4 CONECT C8 3 N7 C9 H5 CONECT C9 3 C5 C8 C10 CONECT C10 3 C9 N11 C14 CONECT N11 2 C10 N12 CONECT N12 2 N11 N13 CONECT N13 3 N12 C14 C15 CONECT C14 3 C10 N13 H6 CONECT C15 4 N13 C16 H7 H8 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C16 C20 H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 N7 CONECT H5 1 C8 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C21 END HET 3RC 34 HETNAM 3RC 3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyr HETNAM 2 3RC idine FORMUL 3RC C16 H13 N5 RESIDUE 3RD 41 CONECT N1 2 N3 C9 CONECT C1 3 C2 C5 O2 CONECT C2 3 C1 N2 C7 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 N3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C1 C4 C6 CONECT C6 3 C5 O1 H1 CONECT O1 1 C6 CONECT O2 2 C1 H2 CONECT C7 4 C2 H3 H4 H5 CONECT C8 4 C4 O3 H6 H7 CONECT O3 2 C8 P1 CONECT P1 4 O3 O4 O5 O6 CONECT O4 1 P1 CONECT O5 2 P1 H8 CONECT O6 2 P1 H9 CONECT N3 2 N1 C3 CONECT H1 1 C6 CONECT H2 1 O2 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 O5 CONECT H9 1 O6 CONECT C9 3 N1 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H12 CONECT C14 3 C9 C13 H13 CONECT C15 3 C12 O7 O8 CONECT O7 2 C15 H14 CONECT O8 1 C15 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 O7 END HET 3RD 41 HETSYN 3RD FOBISIN101 HETNAM 3RD 4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)me HETNAM 2 3RD thyl]pyridin-2-yl}diazenyl]benzoic acid FORMUL 3RD C15 H14 N3 O8 P1 RESIDUE 3RE 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 C12 CONECT N7 3 C4 C8 C14 CONECT C8 3 N7 C9 O13 CONECT C9 3 C8 C10 C21 CONECT C10 3 C5 C9 H10 CONECT N11 3 C2 HN11 HN1A CONECT C12 4 C6 H12 H12A H12B CONECT O13 1 C8 CONECT C14 4 N7 C15 C19 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 O20 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C14 C18 H19 H19A CONECT O20 2 C17 C26 CONECT C21 3 C9 C22 N25 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 3 C23 N25 HN24 CONECT N25 2 C21 N24 CONECT C26 4 O20 H26 H26A H26B CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HN24 1 N24 END HET 3RE 48 HETNAM 3RE 2-amino-8-(trans-4-methoxycyclohexyl)-4-methyl-6-(1H-py HETNAM 2 3RE razol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one FORMUL 3RE C18 H22 N6 O2 RESIDUE 3RF 46 CONECT C13 3 C12 C14 H131 CONECT C15 3 C14 C16 H151 CONECT C17 3 C12 N18 N27 CONECT C22 3 C26 N21 C23 CONECT C24 4 C23 C25 H241 H242 CONECT C26 3 C22 C19 H261 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 C03 C05 CONECT C03 3 C02 C04 H031 CONECT C04 3 C03 C07 H041 CONECT C05 3 C02 C06 H051 CONECT C06 3 C05 C07 H061 CONECT C07 3 C04 C06 N08 CONECT N08 3 C07 C09 H081 CONECT C09 3 N08 N10 N27 CONECT N10 2 C09 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C13 C17 C11 CONECT C14 3 C13 C15 H141 CONECT C16 3 C15 C11 H161 CONECT N18 3 C17 C19 H181 CONECT C19 3 C26 N18 N20 CONECT N20 2 C19 N21 CONECT N21 3 C22 N20 H211 CONECT C23 4 C22 C24 C25 H231 CONECT C25 4 C24 C23 H251 H252 CONECT N27 2 C17 C09 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H061 1 C06 CONECT H081 1 N08 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H181 1 N18 CONECT H211 1 N21 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 END HET 3RF 46 HETNAM 3RF N~2~-(4-aminophenyl)-N~4~-(5-cyclopropyl-1H-pyrazol-3-y HETNAM 2 3RF l)quinazoline-2,4-diamine FORMUL 3RF C20 H19 N7 RESIDUE 3RG 23 CONECT C 3 O CA OXT CONECT N 3 CA CAM HN CONECT O 1 C CONECT CA 4 C N HA HAA CONECT OAB 2 CAL HOAB CONECT OAD 1 CAL CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAM HAG CONECT CAH 3 CAF CAN HAH CONECT CAL 3 OAB OAD CAN CONECT CAM 3 N CAG CAN CONECT CAN 3 CAH CAL CAM CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HAA 1 CA CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HOXT 1 OXT END HET 3RG 23 HETNAM 3RG 2-[(carboxymethyl)amino]benzoic acid FORMUL 3RG C9 H9 N1 O4 RESIDUE 3RH 36 CONECT C1 3 C2 N3 C12 CONECT C2 3 C1 C7 C8 CONECT N3 2 C1 C4 CONECT C4 3 N3 N5 N6 CONECT N5 3 C4 HN5 HN5A CONECT N6 2 C4 C7 CONECT C7 3 C2 N6 H7 CONECT C8 4 C2 C9 H8 H8A CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C9 C13 C17 CONECT C11 3 C9 C12 C18 CONECT C12 3 C1 C11 C21 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C10 C16 H17 CONECT C18 3 C11 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C12 C20 H21 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 3RH 36 HETNAM 3RH (6S)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine FORMUL 3RH C18 H15 N3 RESIDUE 3RI 31 CONECT OAA 2 CAF HOAA CONECT OAB 2 CAJ HOAB CONECT OAC 2 CAK HOAC CONECT OAD 2 CAL HOAD CONECT OAE 2 CAM HOAE CONECT CAF 4 OAA CAG HAF HAFA CONECT CAG 4 CAF NAN HAG HAGA CONECT CAH 4 CAJ NAN HAH HAHA CONECT CAI 4 CAK NAN HAI HAIA CONECT CAJ 4 OAB CAH CAL HAJ CONECT CAK 4 OAC CAI CAM HAK CONECT CAL 4 OAD CAJ CAM HAL CONECT CAM 4 OAE CAK CAL HAM CONECT NAN 3 CAG CAH CAI CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM END HET 3RI 31 HETNAM 3RI (3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol FORMUL 3RI C8 H17 N1 O5 RESIDUE 3RJ 50 CONECT C13 4 C12 C14 C16 H131 CONECT C15 4 C14 C16 H152 H151 CONECT C17 3 C09 C12 H171 CONECT C21 3 C22 N20 C29 CONECT C22 3 C21 C23 H221 CONECT C28 3 C27 C29 H281 CONECT C01 3 C02 C06 N30 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 N08 N18 CONECT N08 3 C07 C09 H081 CONECT C09 3 C17 N08 N10 CONECT N10 2 C09 N11 CONECT N11 3 N10 C12 H111 CONECT C12 3 C13 C17 N11 CONECT C14 4 C13 C15 H142 H141 CONECT C16 4 C13 C15 H161 H162 CONECT N18 2 C07 C19 CONECT C19 3 N18 N20 N30 CONECT N20 3 C21 C19 H201 CONECT C23 3 C22 N24 C27 CONECT N24 3 C23 C25 H241 CONECT C25 3 N24 N26 H251 CONECT N26 2 C25 C27 CONECT C27 3 C28 C23 N26 CONECT C29 3 C21 C28 H291 CONECT N30 2 C01 C19 CONECT H131 1 C13 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H221 1 C22 CONECT H281 1 C28 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H081 1 N08 CONECT H111 1 N11 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 N20 CONECT H241 1 N24 CONECT H251 1 C25 CONECT H291 1 C29 END HET 3RJ 50 HETNAM 3RJ N~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyraz HETNAM 2 3RJ ol-3-yl)quinazoline-2,4-diamine FORMUL 3RJ C22 H20 N8 RESIDUE 3RK 24 CONECT OAA 2 CAH HOAA CONECT OAB 2 CAI HOAB CONECT OAC 2 CAJ HOAC CONECT OAD 2 CAK HOAD CONECT CAE 4 NAG CAH HAE HAEA CONECT CAF 4 NAG CAI HAF HAFA CONECT NAG 3 CAE CAF HNAG CONECT CAH 4 OAA CAE CAJ HAH CONECT CAI 4 OAB CAF CAK HAI CONECT CAJ 4 OAC CAH CAK HAJ CONECT CAK 4 OAD CAI CAJ HAK CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAG 1 NAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK END HET 3RK 24 HETNAM 3RK (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol FORMUL 3RK C6 H13 N1 O4 RESIDUE 3RM 41 CONECT C1 3 C2 C6 H1 CONECT N1 3 C8 C9 C12 CONECT O1 2 C6 C7 CONECT BR1 1 C3 CONECT C2 3 C1 C3 H2 CONECT N2 3 C10 C11 C13 CONECT C3 3 BR1 C2 C4 CONECT N3 2 N4 C13 CONECT C4 3 C3 C5 H4 CONECT N4 2 N3 C14 CONECT C5 3 C4 C6 H5 CONECT N5 3 C13 C14 HN5 CONECT C6 3 C1 O1 C5 CONECT N6 3 C14 HN6 HN6A CONECT C7 4 O1 C8 H7 H7A CONECT C8 4 N1 C7 H8 H8A CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 N2 C9 H10 H10A CONECT C11 4 N2 C12 H11 H11A CONECT C12 4 N1 C11 H12 H12A CONECT C13 3 N2 N3 N5 CONECT C14 3 N4 N5 N6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 END HET 3RM 41 HETNAM 3RM 5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4- HETNAM 2 3RM triazol-3-amine FORMUL 3RM C14 H19 Br1 N6 O1 RESIDUE 3RN 16 CONECT C1 3 O1 C2 C5 CONECT O1 1 C1 CONECT C2 3 C1 C3 C6 CONECT O2 2 C6 HO2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 H4 H7 CONECT C5 4 C1 C4 H5 H8 CONECT C6 4 C2 O2 H6 H6A CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C4 CONECT H8 1 C5 END HET 3RN 16 HETNAM 3RN 2-(hydroxymethyl)cyclopent-2-en-1-one FORMUL 3RN C6 H8 O2 RESIDUE 3RO 31 CONECT OAA 2 CAN H1 CONECT CAN 3 OAA OAD CAQ CONECT OAD 1 CAN CONECT CAQ 3 CAN NAL CAR CONECT NAL 3 CAQ CAS H12 CONECT CAS 3 NAL OAB NAM CONECT OAB 1 CAS CONECT NAM 3 CAS CAT H2 CONECT CAT 3 NAM OAC CAR CONECT OAC 1 CAT CONECT CAR 3 CAQ CAT CAK CONECT CAK 4 CAR CAJ H4 H5 CONECT CAJ 4 CAK CAP H6 H7 CONECT CAP 3 CAJ CAI CAH CONECT CAI 3 CAP CAO H8 CONECT CAO 3 CAI CL1 CAG CONECT CL1 1 CAO CONECT CAG 3 CAO CAF H9 CONECT CAF 3 CAG CAH H10 CONECT CAH 3 CAP CAF H11 CONECT H1 1 OAA CONECT H2 1 NAM CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 CAF CONECT H11 1 CAH CONECT H12 1 NAL END HET 3RO 31 HETNAM 3RO 5-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydr HETNAM 2 3RO opyrimidine-4-carboxylic acid FORMUL 3RO C13 H11 Cl1 N2 O4 RESIDUE 3RP 29 CONECT N1 2 C4 C1 CONECT N3 3 C1 HN3 HN3A CONECT C4 3 N1 C5 C3 CONECT C5 4 C4 H5 H5A H5B CONECT C6 3 C7 C11 C2 CONECT C7 3 C6 C8 CL1 CONECT C8 3 C7 C9 H8 CONECT C10 3 C11 C9 O1 CONECT C11 3 C6 C10 H11 CONECT C3 3 C4 C2 H3 CONECT C9 3 C8 C10 CL2 CONECT C2 3 C6 C3 N2 CONECT C1 3 N1 N3 N2 CONECT C12 4 O1 H12 H12A H12B CONECT N2 2 C2 C1 CONECT O1 2 C10 C12 CONECT CL1 1 C7 CONECT CL2 1 C9 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET 3RP 29 HETNAM 3RP 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-am HETNAM 2 3RP ine FORMUL 3RP C12 H11 Cl2 N3 O1 RESIDUE 3RQ 32 CONECT N1 2 C11 C9 CONECT N3 3 C14 C11 HN3 CONECT C4 3 C5 C3 CL2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 CL1 CONECT C7 4 O1 H7 H7A H7B CONECT C8 3 C12 C3 N2 CONECT C10 4 C9 H10 H10A H10B CONECT C13 3 C15 C14 C12 CONECT C15 2 C13 N4 CONECT C2 3 C3 C1 H2 CONECT C14 3 N3 C13 H14 CONECT C12 3 C8 C13 C11 CONECT C3 3 C4 C8 C2 CONECT C1 3 C6 C2 O1 CONECT C11 3 N1 N3 C12 CONECT C9 3 N1 C10 N2 CONECT N4 1 C15 CONECT N2 2 C8 C9 CONECT O1 2 C7 C1 CONECT CL2 1 C4 CONECT CL1 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H2 1 C2 CONECT H14 1 C14 CONECT HN3 1 N3 END HET 3RQ 32 HETNAM 3RQ 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2, HETNAM 2 3RQ 3-d]pyrimidine-5-carbonitrile FORMUL 3RQ C15 H10 Cl2 N4 O1 RESIDUE 3RR 35 CONECT N1 2 C3 C1 CONECT N3 3 C6 C3 HN3 CONECT C4 3 C5 C2 C3 CONECT C5 3 C4 C6 C15 CONECT C6 3 N3 C5 C16 CONECT C7 4 C1 H7 H7A H7B CONECT C8 3 C13 C9 C2 CONECT C10 3 C9 C11 H10 CONECT C13 3 C8 C12 H13 CONECT C15 2 C5 N4 CONECT C12 3 C13 C11 O1 CONECT C9 3 C8 C10 CL2 CONECT C11 3 C10 C12 CL1 CONECT C2 3 C4 C8 N2 CONECT C3 3 N1 N3 C4 CONECT C1 3 N1 C7 N2 CONECT C16 4 C6 H16 H16A H16B CONECT C14 4 O1 H14 H14A H14B CONECT N4 1 C15 CONECT N2 2 C2 C1 CONECT O1 2 C12 C14 CONECT CL2 1 C9 CONECT CL1 1 C11 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN3 1 N3 END HET 3RR 35 HETNAM 3RR 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrol HETNAM 2 3RR o[2,3-d]pyrimidine-5-carbonitrile FORMUL 3RR C16 H12 Cl2 N4 O1 RESIDUE 3RS 65 CONECT C26 4 C27 C25 H26 H26A CONECT C27 4 C26 C31 C32 O28 CONECT C31 4 C27 H31 H31A H31B CONECT C32 4 C27 H32 H32A H32B CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C25 H30 H30A CONECT C25 4 C26 C30 N15 H25 CONECT N15 3 C25 C14 HN15 CONECT C14 3 N15 O16 C13 CONECT O16 1 C14 CONECT C13 4 C14 C17 C12 H13 CONECT C17 4 C13 H17 H17A H17B CONECT C12 4 C13 C9 H12 H12A CONECT C9 3 C12 C8 C10 CONECT C8 3 C9 N7 N11 CONECT N7 2 C8 C4 CONECT N11 3 C8 HN11 HN1A CONECT C10 3 C9 C5 H10 CONECT C5 3 C10 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 N7 C5 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C18 CONECT C18 3 C1 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 C24 CONECT C24 4 C23 H24 H24A H24B CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H25 1 C25 CONECT HN15 1 N15 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET 3RS 65 HETNAM 3RS (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R HETNAM 2 3RS )-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropana HETNAM 3 3RS mide FORMUL 3RS C27 H33 N3 O2 RESIDUE 3RU 48 CONECT C4 3 C5 C1 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C3 N7 CONECT C8 3 C9 N7 N11 CONECT C10 3 C5 C9 H10 CONECT C13 4 C14 C12 H13 H13A CONECT C17 4 C18 N15 H17 H17A CONECT C20 4 C21 C19 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C19 4 C20 C18 H19 H19A CONECT C23 4 C22 C18 H23 H23A CONECT C18 4 C17 C19 C23 H18 CONECT N15 3 C17 C14 HN15 CONECT C14 3 C13 N15 O16 CONECT O16 1 C14 CONECT C12 4 C13 C9 H12 H12A CONECT C9 3 C8 C10 C12 CONECT C1 3 C4 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C6 C2 H3 CONECT N7 2 C6 C8 CONECT N11 3 C8 HN11 HN1A CONECT H4 1 C4 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H18 1 C18 CONECT HN15 1 N15 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN11 1 N11 CONECT HN1A 1 N11 END HET 3RU 48 HETNAM 3RU 3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamid HETNAM 2 3RU e FORMUL 3RU C19 H25 N3 O1 RESIDUE 3RW 52 CONECT C1 3 N2 N3 H1 CONECT N1 3 C13 C20 HN1 CONECT O1 1 C9 CONECT C2 3 N2 C5 N5 CONECT N2 2 C1 C2 CONECT C3 3 C4 N4 H3 CONECT N3 2 C1 C6 CONECT C4 3 C3 C5 C9 CONECT N4 3 C3 C6 C7 CONECT C5 3 C2 C4 C6 CONECT N5 3 C2 HN5 HN5A CONECT C6 3 N3 N4 C5 CONECT N6 2 C11 C12 CONECT C7 4 N4 C8 C14 H7 CONECT N7 2 C10 C13 CONECT C8 4 C7 H8 H8A H8B CONECT N8 2 C17 C21 CONECT C9 3 O1 C4 C10 CONECT C10 3 N7 C9 C11 CONECT C11 3 N6 C10 H11 CONECT C12 3 N6 C13 H12 CONECT C13 3 N1 N7 C12 CONECT C14 4 C7 H14 H14A H14B CONECT C15 3 C16 C17 C18 CONECT C16 3 C15 C19 H16 CONECT C17 3 N8 C15 H17 CONECT C18 4 C15 C20 H18 H18A CONECT C19 3 C16 C21 H19 CONECT C20 4 N1 C18 H20 H20A CONECT C21 3 N8 C19 H21 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 END HET 3RW 52 HETNAM 3RW [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-y HETNAM 2 3RW l](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methano HETNAM 3 3RW ne FORMUL 3RW C21 H22 N8 O1 RESIDUE 3RX 62 CONECT CAA 4 CAR HAA HAAA HAAB CONECT CAB 4 CAR HAB HABA HABB CONECT CAC 4 CAS HAC HACA HACB CONECT CAD 3 CAF CAR HAD CONECT CAE 3 CAG CAS HAE CONECT CAF 4 CAD CAJ HAF HAFA CONECT CAG 4 CAE NAP HAG HAGA CONECT CAH 4 CAI NAP HAH HAHA CONECT CAI 4 CAH NAQ HAI HAIA CONECT CAJ 4 CAF CAS HAJ HAJA CONECT CAK 4 CAT CAU HAK HAKA CONECT CAL 4 CAT CAV HAL HALA CONECT CAM 4 CAU CAV HAM HAMA CONECT CAN 4 CAT CAW HAN HANA CONECT CAO 4 CAU CAW HAO HAOA CONECT NAP 3 CAG CAH HNAP CONECT NAQ 3 CAI CAX HNAQ CONECT CAR 3 CAA CAB CAD CONECT CAS 3 CAC CAE CAJ CONECT CAT 4 CAK CAL CAN HAT CONECT CAU 4 CAK CAM CAO HAU CONECT CAV 4 CAL CAM CAX HAV CONECT CAW 4 CAN CAO CAX HAW CONECT CAX 4 NAQ CAV CAW HAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HNAQ 1 NAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET 3RX 62 HETNAM 3RX N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7 HETNAM 2 3RX R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine FORMUL 3RX C22 H38 N2 RESIDUE 3RZ 32 CONECT C1 4 C9 H1 H1A H1B CONECT N2 2 C3 C9 CONECT C3 3 N2 N4 C5 CONECT N4 3 C3 HN4 HN4A CONECT C5 3 C3 C6 C12 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C11 C13 CONECT N8 2 C6 C9 CONECT C9 3 C1 N2 N8 CONECT C10 3 C11 C12 H10 CONECT C11 3 C7 C10 H11 CONECT C12 3 C5 C10 H12 CONECT C13 3 C7 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 3 N15 C17 N20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 3 C18 N20 HN19 CONECT N20 2 C16 N19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN19 1 N19 END HET 3RZ 32 HETNAM 3RZ 4-amino-2-methyl-N-(1H-pyrazol-3-yl)quinazoline-8-carbo HETNAM 2 3RZ xamide FORMUL 3RZ C13 H12 N6 O1 RESIDUE 3S0 48 CONECT OBD 1 CBB CONECT CBB 3 OBD NBC OBA CONECT NBC 3 CBB HBC HKL CONECT OBA 2 CBB CAZ CONECT CAZ 4 OBA CAT HBM HAZ CONECT CAT 4 CAZ CAS CAU H1 CONECT CAS 3 CAT CAW NAR CONECT CAW 3 CAS OAX OAY CONECT OAX 2 CAW H2 CONECT OAY 1 CAW CONECT NAR 2 CAS CB CONECT CAU 4 CAT SAV HBL HAU CONECT SAV 2 CAU CB CONECT CB 4 NAR SAV CA HB CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 2 C H3 CONECT OXT 1 C CONECT N 3 CA CAJ H CONECT CAJ 3 N OAK CAF CONECT OAK 1 CAJ CONECT CAF 3 CAJ NAG CAE CONECT NAG 2 CAF OAH CONECT OAH 2 NAG CAI CONECT CAI 4 OAH HAK HAI HAJ CONECT CAE 3 CAF CAD OAA CONECT CAD 3 CAE CAC HAD CONECT OAA 2 CAE CAB CONECT CAB 3 OAA CAC HAB CONECT CAC 3 CAD CAB HAC CONECT HBC 1 NBC CONECT HKL 1 NBC CONECT HBM 1 CAZ CONECT HAZ 1 CAZ CONECT H1 1 CAT CONECT H2 1 OAX CONECT HBL 1 CAU CONECT HAU 1 CAU CONECT HB 1 CB CONECT HA 1 CA CONECT H3 1 O CONECT H 1 N CONECT HAK 1 CAI CONECT HAI 1 CAI CONECT HAJ 1 CAI CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAC 1 CAC END HET 3S0 48 HETNAM 3S0 (2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2 HETNAM 2 3S0 -(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6- HETNAM 3 3S0 dihydro-2H-1,3-thiazine-4-carboxylic acid FORMUL 3S0 C16 H18 N4 O9 S1 RESIDUE 3S1 32 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C9 3 C10 C8 H9 CONECT C10 3 C9 C11 H10 CONECT C3 3 C4 C2 H3 CONECT C16 3 C8 C15 H16 CONECT C8 3 C9 C16 C7 CONECT C7 3 C6 C8 C2 CONECT C11 3 C10 C15 C12 CONECT C15 3 C16 C11 C14 CONECT C2 3 C3 C7 C1 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 N1 H13 CONECT C12 3 C11 N1 O2 CONECT C1 4 C2 O1 H1 H1A CONECT N1 3 C13 C12 H141 CONECT O2 1 C12 CONECT O1 2 C1 HO1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H141 1 N1 END HET 3S1 32 HETNAM 3S1 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one FORMUL 3S1 C16 H13 N1 O2 RESIDUE 3S2 43 CONECT C4 4 C5 C6 H4 H4A CONECT C5 4 C4 C7 H5 H5A CONECT C6 4 C4 N12 H6 H6A CONECT C7 4 C5 N13 H7 H7A CONECT C8 3 C10 O17 H8 CONECT C10 4 C8 C9 N15 H10 CONECT N12 3 C6 C1 HN12 CONECT C1 4 N12 H1 H1A H1B CONECT C2 4 C3 C9 H2 H2A CONECT C3 4 C2 N15 H3 H3A CONECT C9 4 C10 C2 N14 H9 CONECT C11 3 N13 N15 O18 CONECT N13 3 C7 C11 HN13 CONECT N14 3 C9 S21 HN14 CONECT N15 3 C10 C3 C11 CONECT O16 1 S21 CONECT O17 1 C8 CONECT O18 1 C11 CONECT O19 2 S21 HO19 CONECT O20 1 S21 CONECT S21 4 N14 O16 O19 O20 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 CONECT HN13 1 N13 CONECT HN14 1 N14 CONECT HO19 1 O19 END HET 3S2 43 HETNAM 3S2 [(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}py HETNAM 2 3S2 rrolidin-3-yl]sulfamic acid FORMUL 3S2 C11 H22 N4 O5 S1 RESIDUE 3S3 45 CONECT OAK 1 CAI CONECT CAI 3 OAK CAG N CONECT CAG 4 CAI CAF NAH HAG CONECT CAF 3 CAG CAA CAE CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAF CAD HAE CONECT NAH 4 CAG HBP HAH HBO CONECT N 3 CAI CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H1 CONECT CB 4 CA NAQ SAU HB CONECT NAQ 2 CB CAR CONECT SAU 2 CB CAT CONECT CAT 4 SAU CAS HBL HAT CONECT CAS 4 CAT CAY CAR HAS CONECT CAY 4 CAS HBN HBM HAY CONECT CAR 3 NAQ CAS CAV CONECT CAV 3 CAR OAW OAX CONECT OAW 2 CAV H2 CONECT OAX 1 CAV CONECT HAG 1 CAG CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HBP 1 NAH CONECT HAH 1 NAH CONECT HBO 1 NAH CONECT H 1 N CONECT HA 1 CA CONECT H1 1 O CONECT HB 1 CB CONECT HBL 1 CAT CONECT HAT 1 CAT CONECT HAS 1 CAS CONECT HBN 1 CAY CONECT HBM 1 CAY CONECT HAY 1 CAY CONECT H2 1 OAW END HET 3S3 45 HETNAM 3S3 (1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dih HETNAM 2 3S3 ydro-2H-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylet HETNAM 3 3S3 hanaminium FORMUL 3S3 C16 H20 N3 O5 S1 1+ RESIDUE 3S4 27 CONECT C 4 C1 H HA HB CONECT O 2 C3 HO CONECT P 4 O3 O4 O5 O6 CONECT C1 4 C C2 O3 C4 CONECT O1 2 C5 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 C5 CONECT C3 4 O C2 H3 H3A CONECT O3 2 P C1 CONECT C4 4 C1 C5 H4 H4A CONECT O4 1 P CONECT C5 3 O1 O2 C4 CONECT O5 2 P HO5 CONECT O6 2 P HO6 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HO 1 O CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET 3S4 27 HETNAM 3S4 (3R)-5-hydroxy-3-methyl-3-(phosphonooxy)pentanoic acid FORMUL 3S4 C6 H13 O7 P1 RESIDUE 3SA 66 CONECT C1X 4 C2X O1X O5X H1X CONECT C2X 4 C1X C3X O2X H2X CONECT C3X 4 C2X C4X O3X H3X CONECT C4X 4 C3X C5X O4X H4X CONECT C5X 4 C4X C6X O5X H5X CONECT C6X 4 C5X O6X H6X1 H6X2 CONECT O1X 2 C1X H6 CONECT O2X 2 C2X H5 CONECT O3X 2 C3X H4 CONECT O4X 2 C4X C1Y CONECT O5X 2 C1X C5X CONECT O6X 2 C6X H6X CONECT C1Y 4 O4X C2Y O5Y H1Y CONECT C2Y 4 C1Y C3Y O2Y H2Y CONECT C3Y 4 C2Y C4Y O3Y H3Y CONECT C4Y 4 C3Y C5Y N4Y H1 CONECT C5Y 4 C4Y C6Y O5Y H5Y CONECT C6Y 4 C5Y H6Y1 H6Y2 H6Y3 CONECT O2Y 2 C2Y H3 CONECT O3Y 2 C3Y H2 CONECT N4Y 3 C4Y C1Z H4Y CONECT O5Y 2 C1Y C5Y CONECT C1Z 4 N4Y C2Z C6Z H1Z CONECT C2Z 4 C1Z O2Z C3Z H2Z CONECT O2Z 2 C2Z H7 CONECT C3Z 4 C2Z O3Z C4Z H3Z CONECT O3Z 2 C3Z H8 CONECT C4Z 4 C3Z O4Z C5Z H4Z CONECT O4Z 2 C4Z H9 CONECT C5Z 3 C4Z C6Z C7Z CONECT C6Z 3 C1Z C5Z H6Z CONECT C7Z 4 C5Z O7Z H7Z1 H7Z2 CONECT O7Z 2 C7Z H7Z CONECT H1X 1 C1X CONECT H2X 1 C2X CONECT H3X 1 C3X CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H6X1 1 C6X CONECT H6X2 1 C6X CONECT H6 1 O1X CONECT H5 1 O2X CONECT H4 1 O3X CONECT H6X 1 O6X CONECT H1Y 1 C1Y CONECT H2Y 1 C2Y CONECT H3Y 1 C3Y CONECT H1 1 C4Y CONECT H5Y 1 C5Y CONECT H6Y1 1 C6Y CONECT H6Y2 1 C6Y CONECT H6Y3 1 C6Y CONECT H3 1 O2Y CONECT H2 1 O3Y CONECT H4Y 1 N4Y CONECT H1Z 1 C1Z CONECT H2Z 1 C2Z CONECT H7 1 O2Z CONECT H3Z 1 C3Z CONECT H8 1 O3Z CONECT H4Z 1 C4Z CONECT H9 1 O4Z CONECT H6Z 1 C6Z CONECT H7Z1 1 C7Z CONECT H7Z2 1 C7Z CONECT H7Z 1 O7Z END HET 3SA 66 HETSYN 3SA 4-O-(4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL) HETSYN 2 3SA CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL)-AL HETSYN 3 3SA PHA-D-ERYTHRO-HEXOPYRANOSE HETNAM 3SA ACARBOSE DERIVED TRISACCHARIDE FORMUL 3SA C19 H33 N1 O13 RESIDUE 3SB 39 CONECT C1 3 C2 C6 C10 CONECT N1 3 C2 HN1 HN1A CONECT O1 1 C3 CONECT C2 4 C1 N1 C3 H2 CONECT N2 3 C3 N3 HN2 CONECT O2 2 C14 HO2 CONECT C3 3 O1 C2 N2 CONECT N3 2 N2 C4 CONECT O3 2 C16 HO3 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C11 C16 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 H10 CONECT C11 3 C5 C12 C13 CONECT C12 4 C11 H12 H12A H12B CONECT C13 3 C11 C14 H13 CONECT C14 3 O2 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 O3 C5 C15 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 END HET 3SB 39 HETNAM 3SB (2S)-2-amino-N'-[(1E)-(2,4-dihydroxy-6-methylphenyl)met HETNAM 2 3SB hylidene]-2-phenylethanehydrazide FORMUL 3SB C16 H17 N3 O3 RESIDUE 3SC 40 CONECT C01 3 C02 C05 S24 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C11 C20 CL27 CONECT C20 3 C19 C21 CL28 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT S24 2 C01 C25 CONECT C25 2 S24 N26 CONECT N26 1 C25 CONECT CL27 1 C19 CONECT CL28 1 C20 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 3SC 40 HETNAM 3SC 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocya HETNAM 2 3SC natopyrazolo[1,5-a]pyrimidin-7-amine FORMUL 3SC C19 H12 Cl2 N6 S1 RESIDUE 3SD 83 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 O1 CONECT C6 4 C5 H6 H6A H6B CONECT O1 2 C5 N2 CONECT N2 2 O1 C3 CONECT C3 3 C4 N2 C41 CONECT C41 3 C3 O42 N7 CONECT O42 1 C41 CONECT C8 4 C10 N7 C9 H8 CONECT C10 3 C8 O11 N13 CONECT N7 3 C41 C8 HN7 CONECT C9 4 C8 C33 H9 H9A CONECT C33 3 C9 O35 N34 CONECT O35 1 C33 CONECT N34 3 C33 C36 HN34 CONECT C36 4 N34 C37 H36 H36A CONECT C37 4 C36 C40 C38 C39 CONECT C40 4 C37 H40 H40A H40B CONECT C38 4 C37 H38 H38A H38B CONECT C39 4 C37 H39 H39A H39B CONECT O11 1 C10 CONECT N13 3 C10 C12 HN13 CONECT C12 4 N13 C15 C14 H12 CONECT C15 3 C12 O19 N16 CONECT O19 1 C15 CONECT C14 4 C12 C17 H14 H14A CONECT C17 4 C14 C18 H17 H17A CONECT C18 3 C17 C28 C32 CONECT C28 3 C18 C29 H28 CONECT C32 3 C18 C31 H32 CONECT C29 3 C28 C30 H29 CONECT C31 3 C32 C30 H31 CONECT C30 3 C29 C31 H30 CONECT C20 4 C21 N16 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C27 C25 CONECT C26 3 C21 C25 H26 CONECT N16 3 C15 C20 HN16 CONECT C23 3 C22 C24 H23 CONECT C27 4 C24 H27 H27A H27B CONECT C25 3 C24 C26 H25 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN34 1 N34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT HN13 1 N13 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H28 1 C28 CONECT H32 1 C32 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H26 1 C26 CONECT HN16 1 N16 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H25 1 C25 END HET 3SD 83 HETNAM 3SD N~4~-(2,2-dimethylpropyl)-N~1~-{(2S)-1-[(4-methylbenzyl HETNAM 2 3SD )amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[(5-methyl-1,2-o HETNAM 3 3SD xazol-3-yl)carbonyl]-L-aspartamide FORMUL 3SD C32 H41 N5 O5 RESIDUE 3SE 39 CONECT O 1 C3 CONECT C3 3 O C2 N CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 C H1 H1A CONECT C 4 C1 F2 F1 F CONECT F2 1 C CONECT F1 1 C CONECT F 1 C CONECT N 3 C3 C8 C4 CONECT C8 4 N C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 C9 H6 CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 N C5 H4 H4A CONECT C9 3 C6 N2 O1 CONECT N2 2 C9 C10 CONECT C10 3 N2 N1 C11 CONECT N1 2 C10 O1 CONECT O1 2 C9 N1 CONECT C11 3 C10 S N3 CONECT S 2 C11 C13 CONECT C13 3 S C12 H13 CONECT C12 3 C13 N3 H12 CONECT N3 2 C11 C12 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H13 1 C13 CONECT H12 1 C12 END HET 3SE 39 HETNAM 3SE 4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadia HETNAM 2 3SE zol-5-yl]piperidin-1-yl}butan-1-one FORMUL 3SE C14 H15 F3 N4 O2 S1 RESIDUE 3SF 42 CONECT C 4 F C1 F1 F2 CONECT F 1 C CONECT N 3 C4 C5 C9 CONECT O 1 C4 CONECT S 2 C12 C14 CONECT C1 4 C C2 H1 H1A CONECT F1 1 C CONECT N1 2 O1 C11 CONECT O1 2 N1 C10 CONECT C2 4 C1 C3 H2 H2A CONECT F2 1 C CONECT N2 2 C10 C11 CONECT C3 4 C2 C4 H3 H3A CONECT N3 2 C12 C13 CONECT C4 3 N O C3 CONECT C5 4 N C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 C10 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 N C8 H9 H9A CONECT C10 3 O1 N2 C7 CONECT C11 3 N1 N2 C12 CONECT C12 3 S N3 C11 CONECT C13 3 N3 C14 H13 CONECT C14 3 S C13 H14 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 END HET 3SF 42 HETNAM 3SF 5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadia HETNAM 2 3SF zol-5-yl]piperidin-1-yl}pentan-1-one FORMUL 3SF C15 H17 F3 N4 O2 S1 RESIDUE 3SJ 54 CONECT C31 3 C30 C32 H1 CONECT C30 3 C31 C29 H2 CONECT C32 3 C31 C27 H3 CONECT C25 3 C26 C27 H4 CONECT C19 3 C21 C18 H5 CONECT C20 3 C17 C18 H6 CONECT C29 3 C30 C28 H7 CONECT C21 3 C19 C16 H8 CONECT C17 3 C20 C16 H9 CONECT C26 3 C25 C22 H10 CONECT C4 3 C3 N5 H11 CONECT C27 3 C32 C25 C28 CONECT C18 3 C19 C20 C22 CONECT C3 3 C4 C2 C8 CONECT C28 3 C29 C27 N24 CONECT C16 3 C21 C17 O15 CONECT C22 3 C26 C18 N24 CONECT C2 3 C3 C1 N6 CONECT C12 3 C11 C8 H12 CONECT C11 3 C12 C10 H13 CONECT C9 3 C8 N13 H14 CONECT C8 3 C3 C12 C9 CONECT C10 3 C11 N13 O23 CONECT C7 4 N5 H15 H16 H17 CONECT C14 4 N13 H18 H19 H20 CONECT C1 4 C2 O15 H21 H22 CONECT N24 2 C28 C22 CONECT N6 2 C2 N5 CONECT N5 3 C4 C7 N6 CONECT N13 3 C9 C10 C14 CONECT O23 1 C10 CONECT O15 2 C16 C1 CONECT H1 1 C31 CONECT H2 1 C30 CONECT H3 1 C32 CONECT H4 1 C25 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C29 CONECT H8 1 C21 CONECT H9 1 C17 CONECT H10 1 C26 CONECT H11 1 C4 CONECT H12 1 C12 CONECT H13 1 C11 CONECT H14 1 C9 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C1 CONECT H22 1 C1 END HET 3SJ 54 HETNAM 3SJ 1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methy HETNAM 2 3SJ l}-1H-pyrazol-4-yl)pyridin-2(1H)-one FORMUL 3SJ C26 H22 N4 O2 RESIDUE 3SL 16 CONECT O11 2 C1 H11 CONECT C1 3 O11 O12 C2 CONECT O12 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 S H31 H32 CONECT S 4 C3 O3S O1S O2S CONECT O3S 1 S CONECT O1S 1 S CONECT O2S 2 S H2S CONECT H11 1 O11 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2S 1 O2S END HET 3SL 16 HETSYN 3SL (R)-2-HYDROXY-3-SULFOPROPANOIC ACID HETNAM 3SL (2R)-3-SULFOLACTIC ACID FORMUL 3SL C3 H6 O6 S1 RESIDUE 3SM 49 CONECT C13 3 C17 N12 C14 CONECT C17 4 C13 N18 H35 H36 CONECT C16 3 C15 C11 H34 CONECT C15 3 C16 C14 H33 CONECT C19 3 C21 N18 O20 CONECT C21 4 C19 O22 H38 H39 CONECT C23 4 O22 H41 H40 H42 CONECT C11 3 C16 C9 N12 CONECT C27 4 N26 H45 H44 H46 CONECT N1 3 C2 C5 C28 CONECT C2 3 N1 N3 H29 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C25 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 N8 N24 CONECT N8 3 C7 C9 H30 CONECT C9 3 C11 N8 C10 CONECT C10 3 C6 C9 H31 CONECT N12 2 C13 C11 CONECT C14 3 C13 C15 H32 CONECT N18 3 C17 C19 H37 CONECT O20 1 C19 CONECT O22 2 C21 C23 CONECT N24 2 C7 C25 CONECT C25 3 C4 N24 N26 CONECT N26 3 C27 C25 H43 CONECT C28 4 N1 H48 H47 H49 CONECT H35 1 C17 CONECT H36 1 C17 CONECT H34 1 C16 CONECT H33 1 C15 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H41 1 C23 CONECT H40 1 C23 CONECT H42 1 C23 CONECT H45 1 C27 CONECT H44 1 C27 CONECT H46 1 C27 CONECT H29 1 C2 CONECT H30 1 N8 CONECT H31 1 C10 CONECT H32 1 C14 CONECT H37 1 N18 CONECT H43 1 N26 CONECT H48 1 C28 CONECT H47 1 C28 CONECT H49 1 C28 END HET 3SM 49 HETNAM 3SM 2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroim HETNAM 2 3SM idazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}met HETNAM 3 3SM hyl)acetamide FORMUL 3SM C19 H21 N7 O2 RESIDUE 3SN 59 CONECT C14 3 C13 C15 F16 CONECT C5 4 C6 N4 H1 H2 CONECT C6 4 C5 N7 H3 H4 CONECT C11 3 C10 C12 H5 CONECT C8 4 C9 N7 H6 H7 CONECT C9 4 C8 N4 H8 H9 CONECT C10 3 C11 N7 C15 CONECT C12 3 C11 C13 H10 CONECT C13 3 C14 C12 C17 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C5 C9 C2 CONECT N7 3 C6 C8 C10 CONECT C15 3 C14 C10 H14 CONECT F16 1 C14 CONECT C17 4 C13 N18 H15 H16 CONECT N18 3 C17 C19 S23 CONECT C19 4 N18 C20 C22 H17 CONECT C20 4 C19 C21 H18 H19 CONECT C21 4 C20 C22 H20 H21 CONECT C22 4 C19 C21 H22 H23 CONECT S23 4 N18 O24 O25 C26 CONECT O24 1 S23 CONECT O25 1 S23 CONECT C26 3 S23 C27 C31 CONECT C27 3 C26 C28 H24 CONECT C28 3 C27 C29 H25 CONECT C29 3 C28 C30 H26 CONECT C30 3 C29 C31 H27 CONECT C31 3 C26 C30 H28 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C12 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C31 END HET 3SN 59 HETNAM 3SN N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobu HETNAM 2 3SN tylbenzenesulfonamide FORMUL 3SN C23 H28 F1 N3 O3 S1 RESIDUE 3SO 47 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 C13 CONECT C03 3 C02 N04 C28 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 H2 CONECT C06 3 C05 C07 C13 CONECT C07 4 C06 O08 H3 H4 CONECT O08 2 C07 P09 CONECT P09 4 O08 O10 O11 O12 CONECT O10 1 P09 CONECT O11 2 P09 H5 CONECT O12 2 P09 H6 CONECT C13 3 C02 C06 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 C14 C16 H8 CONECT C16 3 C15 C17 O27 CONECT C17 4 C16 C18 H9 H10 CONECT C18 3 C17 C19 C22 CONECT C19 3 C18 N20 H11 CONECT N20 3 C19 C21 H12 CONECT C21 3 N20 C22 C26 CONECT C22 3 C18 C21 C23 CONECT C23 3 C22 C24 H13 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 C26 H15 CONECT C26 3 C21 C25 H16 CONECT O27 1 C16 CONECT C28 4 C03 H17 H18 H19 CONECT H1 1 O01 CONECT H2 1 C05 CONECT H3 1 C07 CONECT H4 1 C07 CONECT H5 1 O11 CONECT H6 1 O12 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C19 CONECT H12 1 N20 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C28 END HET 3SO 47 HETNAM 3SO {5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl HETNAM 2 3SO ]-6-methylpyridin-3-yl}methyl dihydrogen phosphate FORMUL 3SO C19 H19 N2 O6 P1 RESIDUE 3SP 65 CONECT C18 3 O19 C20 N17 CONECT O19 1 C18 CONECT C20 4 C18 C24 N21 H20 CONECT C24 4 C20 C25 H241 H242 CONECT C25 4 C24 C26 C30 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C25 C29 H301 H302 CONECT N21 3 C20 C22 HN21 CONECT C22 4 N21 C23 H221 H222 CONECT C23 3 C22 O31 O32 CONECT O31 2 C23 HO31 CONECT O32 1 C23 CONECT N17 3 C18 C13 C16 CONECT C13 4 N17 C11 C14 H13 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N17 C15 H161 H162 CONECT C1 3 C2 S5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S5 C9 CONECT S5 2 C1 C4 CONECT C6 3 C1 N7 N8 CONECT N7 2 C6 HN7 CONECT N8 3 C6 HN81 HN82 CONECT C9 4 C4 N10 H91 H92 CONECT N10 3 C11 C9 HN10 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN21 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO31 1 O31 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN10 1 N10 END HET 3SP 65 HETNAM 3SP N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMIN HETNAM 2 3SP O(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE FORMUL 3SP C22 H33 N5 O4 S1 RESIDUE 3SQ 19 CONECT C2 3 C4 N1 H1 CONECT C4 3 C2 C6 N3 CONECT C5 3 N1 N3 H2 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H3 CONECT C11 3 C6 C10 H4 CONECT C10 3 C11 C9 H5 CONECT C9 3 C10 C8 F CONECT C8 3 C7 C9 H6 CONECT N1 3 C2 C5 H7 CONECT N3 2 C4 C5 CONECT F 1 C9 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C11 CONECT H5 1 C10 CONECT H6 1 C8 CONECT H7 1 N1 END HET 3SQ 19 HETNAM 3SQ 4-(4-fluorophenyl)-1H-imidazole FORMUL 3SQ C9 H7 F1 N2 RESIDUE 3SR 62 CONECT C1 3 C2 N6 O10 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 N9 N4 CONECT C5 3 N4 O11 N6 CONECT C16 4 C17 C18 C15 H1 CONECT C17 4 C16 H2 H3 H4 CONECT C18 4 C16 H5 H6 H7 CONECT C19 4 N20 C8 H8 H9 CONECT C21 4 C22 N20 H10 H11 CONECT O32 1 C26 CONECT C26 3 O32 C27 N23 CONECT C27 3 C26 O31 C28 CONECT O31 2 C27 C30 CONECT C30 3 O31 C29 H12 CONECT C29 3 C30 C28 H13 CONECT C28 3 C27 C29 H14 CONECT N23 3 C26 C22 C24 CONECT C22 4 C21 N23 H15 H16 CONECT C24 4 N23 C25 H17 H18 CONECT C25 4 C24 N20 H19 H20 CONECT N20 3 C19 C21 C25 CONECT C8 3 C19 N7 N9 CONECT N7 3 C2 C8 C14 CONECT C14 4 N7 C15 H22 H23 CONECT C15 4 C16 C14 H24 H25 CONECT N9 2 C3 C8 CONECT N4 3 C3 C5 C12 CONECT C12 4 N4 H26 H27 H28 CONECT O11 1 C5 CONECT N6 3 C1 C5 C13 CONECT C13 4 N6 H29 H30 H31 CONECT O10 1 C1 CONECT H1 1 C16 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C17 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C30 CONECT H13 1 C29 CONECT H14 1 C28 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H22 1 C14 CONECT H23 1 C14 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C12 CONECT H27 1 C12 CONECT H28 1 C12 CONECT H29 1 C13 CONECT H30 1 C13 CONECT H31 1 C13 END HET 3SR 62 HETNAM 3SR 8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-di HETNAM 2 3SR methyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dion HETNAM 3 3SR e FORMUL 3SR C22 H30 N6 O4 RESIDUE 3SS 13 CONECT C1 4 C2 C4 H1 H2 CONECT C2 4 C1 S7 H3 H4 CONECT C4 3 C1 O5 O6 CONECT O5 1 C4 CONECT O6 2 C4 H5 CONECT S7 2 C2 S1 CONECT S1 2 S7 H6 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 O6 CONECT H6 1 S1 END HET 3SS 13 HETNAM 3SS 3-disulfanylpropanoic acid FORMUL 3SS C3 H6 O2 S2 RESIDUE 3ST 58 CONECT C1 3 C2 O28 N6 CONECT C2 3 C1 C3 N9 CONECT C3 3 C2 N4 N7 CONECT C8 3 N9 C15 N7 CONECT N9 3 C2 C8 C10 CONECT C10 4 N9 C11 H1 H2 CONECT C11 4 C10 C12 H3 H4 CONECT C13 4 C12 H5 H6 H7 CONECT C14 4 C12 H8 H9 H10 CONECT C15 4 C8 N16 H11 H12 CONECT C17 4 C18 N16 H13 H14 CONECT C18 4 C17 C19 H15 H16 CONECT C20 4 C21 C19 H17 H18 CONECT C21 4 C20 N16 H19 H20 CONECT C22 3 C19 O24 N23 CONECT C25 4 N6 H21 H22 H23 CONECT O28 1 C1 CONECT N6 3 C1 C25 C5 CONECT C5 3 N6 O26 N4 CONECT O26 1 C5 CONECT N4 3 C3 C5 C27 CONECT C27 4 N4 H24 H25 H26 CONECT N7 2 C3 C8 CONECT C12 4 C11 C13 C14 H27 CONECT N16 3 C15 C17 C21 CONECT C19 4 C18 C20 C22 H29 CONECT O24 1 C22 CONECT N23 3 C22 H30 H31 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C12 CONECT H29 1 C19 CONECT H30 1 N23 CONECT H31 1 N23 END HET 3ST 58 HETNAM 3ST 1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-te HETNAM 2 3ST trahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide FORMUL 3ST C19 H30 N6 O3 RESIDUE 3SX 64 CONECT C4 4 C2 N5 H1 H2 CONECT C14 4 N13 C15 H3 H4 CONECT C6 4 C7 N5 H5 H6 CONECT C11 3 C10 C12 H7 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 N13 CONECT C12 3 C11 C7 H10 CONECT C3 4 C2 H11 H12 H13 CONECT C1 4 C2 H14 H15 H16 CONECT C2 4 C4 C3 C1 H17 CONECT N5 3 C4 C6 S22 CONECT N13 3 C14 C10 C18 CONECT C15 4 C14 N16 H18 H19 CONECT N16 3 C15 C17 C19 CONECT C17 4 N16 C18 H20 H21 CONECT C18 4 N13 C17 H22 H23 CONECT C19 3 N16 O20 C21 CONECT O20 1 C19 CONECT C21 4 C19 H24 H25 H26 CONECT S22 4 N5 O23 O24 C25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT C25 4 S22 C26 H27 H28 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H29 CONECT C28 3 C27 C29 H30 CONECT C29 3 C28 C30 H31 CONECT C30 3 C29 C31 H32 CONECT C31 3 C26 C30 H33 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C14 CONECT H4 1 C14 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C12 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C2 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C17 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C25 CONECT H28 1 C25 CONECT H29 1 C27 CONECT H30 1 C28 CONECT H31 1 C29 CONECT H32 1 C30 CONECT H33 1 C31 END HET 3SX 64 HETNAM 3SX N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl) HETNAM 2 3SX -1-phenylmethanesulfonamide FORMUL 3SX C24 H33 N3 O3 S1 RESIDUE 3SY 21 CONECT O7 2 C3 H1 CONECT C3 4 O7 C1 H2 H3 CONECT C1 4 C3 C2 C4 C5 CONECT C2 4 C1 O6 H4 H5 CONECT O6 2 C2 H6 CONECT C4 4 C1 O8 H7 H8 CONECT O8 2 C4 H9 CONECT C5 4 C1 O9 H10 H11 CONECT O9 2 C5 H12 CONECT H1 1 O7 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 O6 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 O8 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 O9 END HET 3SY 21 HETNAM 3SY 2,2-bis(hydroxymethyl)propane-1,3-diol FORMUL 3SY C5 H12 O4 RESIDUE 3SZ 53 CONECT NAA 3 CAV HNAA HNAB CONECT OAB 1 SBC CONECT OAC 1 SBC CONECT OAD 1 SBD CONECT OAE 1 SBD CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAV HAG CONECT CAH 3 CAF CAW HAH CONECT CAI 3 CAJ CAX HAI CONECT CAJ 3 CAI CAY HAJ CONECT CAK 3 CAV CAW HAK CONECT CAL 3 CAX CAZ HAL CONECT CAM 4 CAP CAQ HAM HAMA CONECT CAN 4 CAO OAT HAN HANA CONECT CAO 4 CAN OAU HAO HAOA CONECT CAP 4 CAM NBA HAP HAPA CONECT CAQ 4 CAM NBB HAQ HAQA CONECT CAR 4 CAS NBA HAR HARA CONECT CAS 4 CAR NBB HAS HASA CONECT OAT 2 CAN CAY CONECT OAU 2 CAO CAZ CONECT CAV 3 NAA CAG CAK CONECT CAW 3 CAH CAK SBC CONECT CAX 3 CAI CAL SBD CONECT CAY 3 CAJ OAT CAZ CONECT CAZ 3 CAL OAU CAY CONECT NBA 3 CAP CAR SBC CONECT NBB 3 CAQ CAS SBD CONECT SBC 4 OAB OAC CAW NBA CONECT SBD 4 OAD OAE CAX NBB CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS END HET 3SZ 53 HETNAM 3SZ 3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-di HETNAM 2 3SZ azepan-1-yl]sulfonyl}aniline FORMUL 3SZ C19 H23 N3 O6 S2 RESIDUE 3T0 41 CONECT CAA 4 OAO HAA HAAA HAAB CONECT CAB 4 CAQ HAB HABA HABB CONECT OAC 1 CAV CONECT OAD 1 CAW CONECT BRAE 1 CAR CONECT CAF 3 CAT CAX HAF CONECT CAG 3 CAJ CAQ HAG CONECT CAH 3 CAK CAQ HAH CONECT CAI 3 CAL CAR HAI CONECT CAJ 3 CAG CAS HAJ CONECT CAK 3 CAH CAS HAK CONECT CAL 3 CAI CAU HAL CONECT CAM 3 CAR CAT HAM CONECT CAN 4 CAS NAY HAN HANA CONECT OAO 2 CAA CAU CONECT SAP 2 CAV CAX CONECT CAQ 3 CAB CAG CAH CONECT CAR 3 BRAE CAI CAM CONECT CAS 3 CAJ CAK CAN CONECT CAT 3 CAF CAM CAU CONECT CAU 3 CAL OAO CAT CONECT CAV 3 OAC SAP NAY CONECT CAW 3 OAD CAX NAY CONECT CAX 3 CAF SAP CAW CONECT NAY 3 CAN CAV CAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN END HET 3T0 41 HETNAM 3T0 (5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl HETNAM 2 3T0 )-1,3-thiazolidine-2,4-dione FORMUL 3T0 C19 H16 Br1 N1 O3 S1 RESIDUE 3T1 55 CONECT C1 3 O1 C2 C28 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C12 H3 CONECT C4 4 C3 C25 H4 H4A CONECT N5 3 C25 C26 H61 CONECT C6 3 C7 C26 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C27 H9 CONECT N10 3 C11 C27 HN10 CONECT C11 4 N10 C18 C28 H11 CONECT C12 3 C3 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C11 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 CL1 C21 CONECT CL1 1 C20 CONECT C21 3 C20 O21 C22 CONECT O21 2 C21 HO21 CONECT C22 3 C21 O22 C23 CONECT O22 2 C22 C24 CONECT C23 3 C18 C22 H23 CONECT C24 4 O22 H24 H24A H24B CONECT C25 3 C4 N5 C28 CONECT C26 3 N5 C6 C27 CONECT C27 3 C9 N10 C26 CONECT C28 3 C1 C11 C25 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H61 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HO21 1 O21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET 3T1 55 HETNAM 3T1 (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phen HETNAM 2 3T1 yl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin HETNAM 3 3T1 -1-one FORMUL 3T1 C26 H23 Cl1 N2 O3 RESIDUE 3T3 59 CONECT C6 4 C7 S13 H1 H2 CONECT S8 2 C9 H3 CONECT C21 3 N18 C28 C37 CONECT C22 3 C23 N18 C27 CONECT C23 3 C22 C24 H4 CONECT C25 3 O3 C24 C26 CONECT O1 1 C30 CONECT O2 1 C31 CONECT O3 2 C25 H5 CONECT C5 4 S10 C16 H6 H7 CONECT C7 4 C6 S14 H8 H9 CONECT C9 4 S8 N12 H10 H11 CONECT S10 3 C5 C15 RU CONECT C11 4 S13 C15 H12 H13 CONECT N12 2 C9 RU CONECT S13 3 C6 C11 RU CONECT S14 3 C7 C16 RU CONECT C15 4 S10 C11 H15 H16 CONECT C16 4 C5 S14 H17 H18 CONECT N18 3 C21 C22 RU CONECT N19 3 C30 C31 H19 CONECT N20 3 C36 C37 RU CONECT C24 3 C23 C25 H20 CONECT C26 3 C25 C27 H21 CONECT C27 3 C22 C26 C28 CONECT C28 3 C21 C27 C29 CONECT C29 3 C28 C30 C32 CONECT C30 3 O1 N19 C29 CONECT C31 3 O2 N19 C32 CONECT C32 3 C29 C31 C33 CONECT C33 3 C32 C34 C37 CONECT C34 3 C33 C35 H22 CONECT C35 3 C34 C36 F4 CONECT C36 3 N20 C35 H23 CONECT C37 3 C21 N20 C33 CONECT F4 1 C35 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 S8 CONECT H4 1 C23 CONECT H5 1 O3 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 N19 CONECT H20 1 C24 CONECT H21 1 C26 CONECT H22 1 C34 CONECT H23 1 C36 END HET 3T3 59 HETSYN 3T3 (3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole HETSYN 2 3T3 -5,7(6H,12H)-dionato)(1,4,7-trithiacyclodecan)ruthenium HETSYN 3 3T3 (II)-isothiocyanate, EM5 HETNAM 3T3 [(amino-kappaN)methanethiolato](3-fluoro-9-hydroxypyrid HETNAM 2 3T3 o[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kap HETNAM 3 3T3 pa~2~N,N')(1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)rut HETNAM 4 3T3 henium FORMUL 3T3 C24 H22 F1 N4 O3 Ru1 S4 RESIDUE 3T4 39 CONECT C1 3 N2 C5 C25 CONECT CL1 1 C13 CONECT N2 3 C1 O3 O4 CONECT O3 1 N2 CONECT O4 1 N2 CONECT C5 3 C1 C6 H5 CONECT C6 3 C5 C7 C23 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O22 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 CL1 C12 C15 CONECT C15 3 C13 C16 H15 CONECT C16 3 C10 C15 O17 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 3 C18 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 H121 CONECT O22 1 C9 CONECT C23 3 C6 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C1 C24 C26 CONECT C26 2 C25 N27 CONECT N27 1 C26 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H121 1 O21 END HET 3T4 39 HETNAM 3T4 {5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}a HETNAM 2 3T4 cetic acid FORMUL 3T4 C17 H12 Cl1 N3 O6 RESIDUE 3T5 62 CONECT F 1 C5 CONECT P 4 O5 O6 O7 O8 CONECT C1 4 C2 H1 H1A H1B CONECT O1 2 C4 HO1 CONECT C2 4 C1 C3 C17 C21 CONECT O2 1 C11 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C21 HO3 CONECT C4 4 O1 C3 C5 H4 CONECT O4 1 C22 CONECT C5 4 F C4 C7 C16 CONECT O5 2 P C23 CONECT O6 1 P CONECT C7 4 C5 C8 C9 C13 CONECT O7 2 P HO7 CONECT C8 4 C7 H8 H8A H8B CONECT O8 2 P HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 O2 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C7 C12 C14 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C5 C15 C17 H16 CONECT C17 4 C2 C16 C18 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H20 H20A H20B CONECT C21 4 C2 O3 C19 C22 CONECT C22 3 O4 C21 C23 CONECT C23 4 O5 C22 H23 H23A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 END HET 3T5 62 HETSYN 3T5 Dexamethasone 21-phosphate HETNAM 3T5 (11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3, HETNAM 2 3T5 20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate FORMUL 3T5 C22 H30 F1 O8 P1 RESIDUE 3T7 63 CONECT O01 1 S02 CONECT S02 4 O01 C03 N38 O39 CONECT C03 3 S02 N04 S37 CONECT N04 2 C03 N05 CONECT N05 2 N04 C06 CONECT C06 3 N05 N07 S37 CONECT N07 3 C06 C08 C20 CONECT C08 4 N07 C09 H1 H2 CONECT C09 3 C08 C10 N19 CONECT C10 3 C09 N11 H3 CONECT N11 3 C10 C12 N18 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 H5 CONECT C15 3 C14 C16 H6 CONECT C16 3 C15 C17 H7 CONECT C17 3 C12 C16 H8 CONECT N18 2 N11 N19 CONECT N19 2 C09 N18 CONECT C20 4 N07 C21 H9 H10 CONECT C21 3 C20 C22 N36 CONECT C22 3 C21 N23 H11 CONECT N23 3 C22 C24 N35 CONECT C24 4 N23 C25 O31 H12 CONECT C25 4 C24 C26 O34 H13 CONECT C26 4 C25 C27 O33 H14 CONECT C27 4 C26 C28 O32 H15 CONECT C28 4 C27 C29 O31 H16 CONECT C29 4 C28 O30 H17 H18 CONECT O30 2 C29 H19 CONECT O31 2 C24 C28 CONECT O32 2 C27 H20 CONECT O33 2 C26 H21 CONECT O34 2 C25 H22 CONECT N35 2 N23 N36 CONECT N36 2 C21 N35 CONECT S37 2 C03 C06 CONECT N38 3 S02 H23 H24 CONECT O39 1 S02 CONECT H1 1 C08 CONECT H2 1 C08 CONECT H3 1 C10 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C22 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H19 1 O30 CONECT H20 1 O32 CONECT H21 1 O33 CONECT H22 1 O34 CONECT H23 1 N38 CONECT H24 1 N38 END HET 3T7 63 HETNAM 3T7 2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]me HETNAM 2 3T7 thyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-s HETNAM 3 3T7 ulfamoyl-1,3,4-thiadiazole FORMUL 3T7 C20 H24 N10 O7 S2 RESIDUE 3T8 67 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 O4 C5 CONECT O4 1 C3 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C15 CONECT C9 3 C8 C10 O11 CONECT C10 3 C5 C9 H10 CONECT O11 2 C9 C12 CONECT C12 4 O11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 C18 CONECT C15 3 C8 C14 S16 CONECT S16 2 C15 C17 CONECT C17 3 S16 C18 C19 CONECT C18 3 C14 C17 H18 CONECT C19 3 C17 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C23 CONECT C22 4 N21 H22 H22A H22B CONECT C23 3 N21 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 CL29 CONECT CL29 1 C28 CONECT C30 3 C26 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C33 C37 CONECT C33 4 N32 C34 H33 H33A CONECT C34 4 C33 N35 H34 H34A CONECT N35 3 C34 C36 C38 CONECT C36 4 N35 C37 H36 H36A CONECT C37 4 N32 C36 H37 H37A CONECT C38 4 N35 H38 H38A H38B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 END HET 3T8 67 HETNAM 3T8 N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phen HETNAM 2 3T8 yl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzo HETNAM 3 3T8 xepine-2,8-dicarboxamide FORMUL 3T8 C28 H29 Cl1 N4 O4 S1 RESIDUE 3T9 39 CONECT N1 3 C4 N5 HN1 CONECT C2 3 C3 C4 C8 CONECT C3 3 C2 N5 N6 CONECT C4 3 N1 C2 C13 CONECT N5 2 N1 C3 CONECT N6 2 C3 C7 CONECT C7 3 N6 C9 C14 CONECT C8 3 C2 C14 H8 CONECT C9 3 C7 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O17 CONECT C12 3 C11 C16 O18 CONECT C13 3 C4 C19 C20 CONECT C14 3 C7 C8 H14 CONECT C15 3 C9 C16 H15 CONECT C16 3 C12 C15 H16 CONECT O17 2 C11 C21 CONECT O18 2 C12 HO18 CONECT C19 3 C13 C23 H19 CONECT C20 3 C13 C22 H20 CONECT C21 4 O17 H21 H21A H21B CONECT C22 3 C20 C24 H22 CONECT C23 3 C19 C24 H23 CONECT C24 3 C22 C23 H24 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN1 1 N1 END HET 3T9 39 HETNAM 3T9 2-methoxy-4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)ph HETNAM 2 3T9 enol FORMUL 3T9 C19 H15 N3 O2 RESIDUE 3TA 56 CONECT C1 3 C2 C6 C11 CONECT CL1 1 C13 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N18 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 C8 CONECT C7 3 C8 N9 C14 CONECT C8 3 C6 C7 C15 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 C11 S16 CONECT C11 4 C1 C10 H11 H11A CONECT C12 3 C13 C15 H12 CONECT C13 3 CL1 C12 C14 CONECT C14 3 C7 C13 H14 CONECT C15 3 C8 C12 H15 CONECT S16 1 C10 CONECT N18 3 C4 C19 HN18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C25 CONECT C22 3 C21 N23 H22 CONECT N23 2 C22 C24 CONECT C24 3 C19 N23 C31 CONECT C25 4 C21 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 N28 H27 H27A CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H29 H29A H29B CONECT C30 4 N28 H30 H30A H30B CONECT C31 4 C24 H31 H31A H31B CONECT H2 1 C2 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET 3TA 56 HETSYN 3TA MLN0905 HETNAM 3TA 9-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridi HETNAM 2 3TA n-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazep HETNAM 3 3TA ine-6-thione FORMUL 3TA C23 H25 Cl1 N6 S1 RESIDUE 3TB 77 CONECT N 3 C23 HN HNA CONECT P 4 O1P O2P O3P O4P CONECT N0 3 C20 C22 HN0 CONECT O0 1 C22 CONECT C1 3 C2 C20 H1 CONECT N1 3 C7 C9 HN1 CONECT C2 3 C1 C3 C6 CONECT N2 3 C10 HN2 HN2A CONECT O2 1 C7 CONECT C3 4 C2 C4 C7 H3 CONECT N3 3 C13 C14 HN3 CONECT O3 1 C10 CONECT C4 4 C3 C5 H4 H4A CONECT N4 2 C14 HN4 CONECT C5 4 C4 C6 H5 H5A CONECT N5 3 C14 HN5 HN5A CONECT C6 4 C2 C5 H6 H6A CONECT C7 3 N1 O2 C3 CONECT C9 4 N1 C10 C11 H9 CONECT C10 3 N2 O3 C9 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 N3 C12 H13 H13A CONECT C14 3 N3 N4 N5 CONECT O1P 2 P HO1P CONECT C20 4 N0 C1 C21 H20 CONECT C21 4 C20 O4P H21 H21A CONECT C22 3 N0 O0 C23 CONECT C23 4 N C22 C31 H23 CONECT O2P 1 P CONECT C31 4 C23 C32 H31 H31A CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT O3P 2 P HO3P CONECT O4P 2 P C21 CONECT HN 1 N CONECT HNA 1 N CONECT HN0 1 N0 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO1P 1 O1P CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HO3P 1 O3P END HET 3TB 77 HETNAM 3TB N-[(1E,2R)-1-[(2R)-2-{[(2S)-1-amino-5-carbamimidamido-1 HETNAM 2 3TB -oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphon HETNAM 3 3TB ooxy)propan-2-yl]-L-phenylalaninamide FORMUL 3TB C24 H38 N7 O7 P1 RESIDUE 3TC 26 CONECT O1 1 C1 CONECT C1 3 O1 N2 N1 CONECT N2 2 C1 C3 CONECT C3 3 N2 N3 C5 CONECT N3 3 C3 HN31 HN32 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 N1 H7 CONECT N1 3 C1 C7 C4 CONECT C4 4 N1 C6 O2 H4 CONECT C6 4 C4 S1 H61 H62 CONECT O2 2 C4 C2 CONECT C2 4 O2 S1 C8 H2 CONECT S1 2 C6 C2 CONECT C8 4 C2 O3 H81 H82 CONECT O3 2 C8 HO3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO3 1 O3 END HET 3TC 26 HETSYN 3TC (-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; LAMIVUDINE; EPIVIR HETNAM 3TC 4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-Y HETNAM 2 3TC L]PYRIMIDIN-2(1H)-ONE FORMUL 3TC C8 H11 N3 O3 S1 RESIDUE 3TD 37 CONECT P 4 O5' OP1 OP2 O9 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C10 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C1' CONECT C6 3 N1 C5 H6 CONECT C1' 4 C5 C2' O4' H1' CONECT C10 4 N3 H10 H10A H10B CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P H14 CONECT OP2 1 P CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O9 2 P H15 CONECT H14 1 OP1 CONECT H15 1 O9 END HET 3TD 37 HETNAM 3TD (1S)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahyd HETNAM 2 3TD ropyrimidin-5-yl)-5-O-phosphono-D-ribitol FORMUL 3TD C10 H15 N2 O9 P1 RESIDUE 3TE 49 CONECT C1 3 S N1 N CONECT C2 3 C3 N1 H1 CONECT C3 3 C2 C4 S CONECT C4 4 C3 C5 H2 H3 CONECT C5 3 C4 C6 C14 CONECT C6 3 C5 C7 C11 CONECT S 2 C1 C3 CONECT N1 2 C1 C2 CONECT C7 3 C6 C8 H4 CONECT C8 3 C7 C9 H5 CONECT N2 2 C16 C17 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 H7 CONECT O 1 C CONECT C 3 O C15 N CONECT C15 4 C S1 H8 H9 CONECT S1 2 C15 C16 CONECT C16 3 N2 S1 N3 CONECT N3 2 C16 C20 CONECT C20 3 N3 C21 C19 CONECT C21 4 C20 H10 H11 H12 CONECT C19 3 C20 C17 H13 CONECT C17 3 N2 C19 C18 CONECT C18 4 C17 H14 H15 H16 CONECT N 3 C1 C H17 CONECT C14 3 C5 C13 H18 CONECT C13 3 C14 C12 H19 CONECT C12 3 C13 C11 H20 CONECT C11 3 C6 C10 C12 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C19 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 N CONECT H18 1 C14 CONECT H19 1 C13 CONECT H20 1 C12 END HET 3TE 49 HETNAM 3TE 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthal HETNAM 2 3TE en-1-ylmethyl)-1,3-thiazol-2-yl]acetamide FORMUL 3TE C22 H20 N4 O1 S2 RESIDUE 3TF 133 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 4 O1 C8 H7 H7A CONECT O7 2 C9 C10 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 C26 CONECT C9 4 O7 C8 H9 H9A CONECT O9 1 C26 CONECT C10 3 O7 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT C26 3 O8 O9 C27 CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 H43 H43A H43B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 END HET 3TF 133 HETNAM 3TF (2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)p HETNAM 2 3TF ropan-2-yl (11Z)-octadec-11-enoate FORMUL 3TF C43 H80 O10 RESIDUE 3TG 40 CONECT C 3 O CA CAO CONECT N 3 CA CAM CAN CONECT O 1 C CONECT CA 4 C N HA HAA CONECT CAB 3 CAD CAE HAB CONECT CAC 3 CAF CAG HAC CONECT CAD 3 CAB CAI HAD CONECT CAE 3 CAB CAJ HAE CONECT CAF 3 CAC CAK HAF CONECT CAG 3 CAC CAL HAG CONECT CAH 3 CAM NAQ HAH CONECT CAI 3 CAD CAS HAI CONECT CAJ 3 CAE CAS HAJ CONECT CAK 3 CAF CAT HAK CONECT CAL 3 CAG CAT HAL CONECT CAM 3 N CAH HAM CONECT CAN 3 N NAQ HAN CONECT CAO 4 C CAU HAO HAOA CONECT NAQ 2 CAH CAN CONECT CAS 3 CAI CAJ CAU CONECT CAT 3 CAK CAL CAU CONECT CAU 4 CAO CAS CAT HAU CONECT HA 1 CA CONECT HAA 1 CA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAU 1 CAU END HET 3TG 40 HETNAM 3TG 1-(1H-imidazol-1-yl)-4,4-diphenylbutan-2-one FORMUL 3TG C19 H18 N2 O1 RESIDUE 3TH 35 CONECT CL 1 C2 CONECT C2 3 CL C3 S10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C11 CONECT N7 3 C6 C9 HN7 CONECT C9 3 C4 N7 S10 CONECT S10 2 C2 C9 CONECT C11 3 C6 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 4 N13 C15 C23 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 N22 CONECT N22 3 C21 C23 HN22 CONECT C23 3 C14 N22 O24 CONECT O24 1 C23 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN22 1 N22 END HET 3TH 35 HETNAM 3TH 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL] HETNAM 2 3TH -6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE FORMUL 3TH C16 H12 Cl1 N3 O2 S1 RESIDUE 3TI 33 CONECT N01 2 C02 C08 CONECT C02 3 N01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 O19 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 H07 CONECT C08 3 N01 C09 H08 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 O20 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C09 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O19 2 C05 HO19 CONECT O20 2 C10 HO20 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO19 1 O19 CONECT HO20 1 O20 END HET 3TI 33 HETNAM 3TI 1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol FORMUL 3TI C17 H13 N1 O2 RESIDUE 3TJ 26 CONECT CAA 4 CAH HAA HAAA H10 CONECT OAB 1 SAO CONECT OAC 1 SAO CONECT FAD 1 CAK CONECT CAE 3 CAF CAK HAE CONECT CAF 3 CAE CAL HAF CONECT CAG 3 CAK CAM HAG CONECT CAH 4 CAA NAN HAH H11 CONECT CAI 4 NAJ NAN HAI HAIA CONECT NAJ 3 CAI SAO HNAJ CONECT CAK 3 FAD CAE CAG CONECT CAL 3 CAF CAM NAN CONECT CAM 3 CAG CAL SAO CONECT NAN 3 CAH CAI CAL CONECT SAO 4 OAB OAC NAJ CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAJ 1 NAJ CONECT H10 1 CAA CONECT H11 1 CAH END HET 3TJ 26 HETNAM 3TJ 4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine HETNAM 2 3TJ 1,1-dioxide FORMUL 3TJ C9 H11 F1 N2 O2 S1 RESIDUE 3TK 43 CONECT C 3 N O C11 CONECT N 3 C C1 HN CONECT O 1 C CONECT S 2 C1 C3 CONECT C1 3 N S N1 CONECT N1 2 C1 C2 CONECT S1 2 C11 C12 CONECT C2 3 N1 C3 H2 CONECT N2 2 C12 C13 CONECT C3 3 S C2 C4 CONECT N3 2 C12 C16 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 C S1 H11 H11A CONECT C12 3 S1 N2 N3 CONECT C13 3 N2 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 C13 C16 H15 CONECT C16 3 N3 C15 C17 CONECT C17 4 C16 H17 H17A H17B CONECT HN 1 N CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET 3TK 43 HETNAM 3TK N-(5-benzyl-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin HETNAM 2 3TK -2-yl)sulfanyl]acetamide FORMUL 3TK C18 H18 N4 O1 S2 RESIDUE 3TL 130 CONECT C31 3 O8 O9 N4 CONECT O8 1 C31 CONECT O9 2 C31 CA CONECT CA 4 O9 C HA1 HA2 CONECT C 3 CA C13 C17 CONECT C13 3 C C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C C16 H17 CONECT N4 3 C31 C18 HN4 CONECT C18 4 N4 C19 C20 H18 CONECT C19 3 C18 O4 N2 CONECT O4 1 C19 CONECT C20 4 C18 H201 H202 H203 CONECT N2 3 C19 C10 HN2 CONECT C10 4 N2 C11 C12 H10 CONECT C11 3 C10 O2 N1 CONECT O2 1 C11 CONECT C12 4 C10 CG2 CG1 H12 CONECT CG2 4 C12 HG21 HG22 HG23 CONECT CG1 4 C12 HG11 HG12 HG13 CONECT C2 4 O1 C1 C52 H2 CONECT O1 2 C2 HO1 CONECT C1 4 C2 N1 C3 H1 CONECT N1 3 C11 C1 HN1 CONECT C3 4 C1 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C9 3 C4 C8 H9 CONECT C6 3 C5 C7 H6 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT N51 3 C51 C61 HN51 CONECT C51 4 N51 C52 C53 H51 CONECT C52 4 C2 C51 O51 H52 CONECT O51 2 C52 HO51 CONECT C53 4 C51 C54 H531 H532 CONECT C54 3 C53 C55 C59 CONECT C55 3 C54 C56 H55 CONECT C59 3 C54 C58 H59 CONECT C56 3 C55 C57 H56 CONECT C58 3 C59 C57 H58 CONECT C57 3 C56 C58 H57 CONECT N52 3 C60 C69 HN52 CONECT C60 4 N52 C61 C62 H60 CONECT C61 3 N51 C60 O52 CONECT O52 1 C61 CONECT C62 4 C60 CG6 CG5 H62 CONECT CG6 4 C62 HG61 HG62 HG63 CONECT CG5 4 C62 HG51 HG52 HG53 CONECT N54 3 C68 C81 HN54 CONECT C68 4 N54 C69 C70 H68 CONECT C69 3 N52 C68 O54 CONECT O54 1 C69 CONECT C70 4 C68 H701 H702 H703 CONECT C81 3 N54 O58 O59 CONECT O58 1 C81 CONECT O59 2 C81 CA5 CONECT CA5 4 O59 C50 HA51 HA52 CONECT C50 3 CA5 C63 C67 CONECT C63 3 C50 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C50 C66 H67 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7 1 C7 CONECT HN51 1 N51 CONECT H51 1 C51 CONECT H52 1 C52 CONECT HO51 1 O51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H55 1 C55 CONECT H59 1 C59 CONECT H56 1 C56 CONECT H58 1 C58 CONECT H57 1 C57 CONECT HN52 1 N52 CONECT H60 1 C60 CONECT H62 1 C62 CONECT HG61 1 CG6 CONECT HG62 1 CG6 CONECT HG63 1 CG6 CONECT HG51 1 CG5 CONECT HG52 1 CG5 CONECT HG53 1 CG5 CONECT HN54 1 N54 CONECT H68 1 C68 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H703 1 C70 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 END HET 3TL 130 HETSYN 3TL TL-3, C2 symmetric inhibitor HETNAM 3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9- HETNAM 2 3TL dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12, HETNAM 3 3TL 15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaic HETNAM 4 3TL os-1-yl]carbamate FORMUL 3TL C50 H64 N6 O10 RESIDUE 3TN 56 CONECT CAA 4 OAR HAA1 HAA2 HAA3 CONECT OAR 2 CAA CAV CONECT CAV 3 OAR CAN CAX CONECT CAN 3 CAV CAY HAN CONECT CAY 3 CAN CBA CAZ CONECT CBA 4 CAY CAB CAC CAP CONECT CAB 4 CBA HAB1 HAB2 HAB3 CONECT CAC 4 CBA HAC1 HAC2 HAC3 CONECT CAP 4 CBA CAQ HAP1 HAP2 CONECT CAQ 4 CAP CBB HAQ1 HAQ2 CONECT CBB 4 CAQ CAD CAE CAZ CONECT CAD 4 CBB HAD1 HAD2 HAD3 CONECT CAE 4 CBB HAE1 HAE2 HAE3 CONECT CAZ 3 CAY CBB CAO CONECT CAO 3 CAZ CAX HAO CONECT CAX 3 CAV CAO CAW CONECT CAW 3 CAX CAM CAU CONECT CAM 3 CAW CAT HAM CONECT CAU 3 CAW OAH CAL CONECT OAH 2 CAU HAH CONECT CAL 3 CAU CAK HAL CONECT CAK 3 CAL CAT HAK CONECT CAT 3 CAM CAK CAJ CONECT CAJ 3 CAT CAI HAJ CONECT CAI 3 CAJ CAS HAI CONECT CAS 3 CAI OAG OAF CONECT OAG 2 CAS HAG CONECT OAF 1 CAS CONECT HAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAH 1 OAH CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE END HET 3TN 56 HETNAM 3TN (2E)-3-[4-HYDROXY-3-(3-METHOXY-5,5,8,8-TETRAMETHYL-5,6, HETNAM 2 3TN 7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID FORMUL 3TN C24 H28 O4 RESIDUE 3TO 47 CONECT C1 3 C2 C5 H1 CONECT N1 2 C2 C3 CONECT O1 2 C15 C19 CONECT C2 3 C1 N1 H2 CONECT N2 3 C3 HN2 HN2A CONECT C3 3 N1 N2 C4 CONECT N3 3 C14 C16 C20 CONECT C4 3 C3 C5 C6 CONECT C5 3 C1 C4 H5 CONECT C6 4 C4 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 N3 C10 H14 H14A CONECT C15 3 O1 C16 C17 CONECT C16 4 N3 C15 H16 H16A CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 O1 C18 H19 CONECT C20 4 N3 H20 H20A H20B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET 3TO 47 HETNAM 3TO 3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl HETNAM 2 3TO )ethyl]pyridin-2-amine FORMUL 3TO C20 H23 N3 O1 RESIDUE 3TP 48 CONECT C2 4 C3 C1 N6 H2 CONECT C3 3 C2 O5 N4 CONECT O5 1 C3 CONECT C10 4 C11 N4 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N4 H13 H13A CONECT C20 3 C1 N21 O24 CONECT C22 3 C25 N21 N23 CONECT C25 3 C22 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C29 3 C30 C28 H29 CONECT C30 3 C25 C29 H30 CONECT C1 4 C2 C20 C44 H1 CONECT N4 3 C3 C10 C13 CONECT N6 3 C2 HN61 HN62 CONECT N21 2 C20 C22 CONECT N23 2 C22 O24 CONECT O24 2 C20 N23 CONECT C28 3 C27 C29 S34 CONECT S34 4 C28 O35 O36 C37 CONECT O35 1 S34 CONECT O36 1 S34 CONECT C37 4 S34 H371 H372 H373 CONECT C44 4 C1 H441 H442 H443 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H1 1 C1 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H10A 1 C10 CONECT H11A 1 C11 CONECT H12A 1 C12 CONECT H13A 1 C13 END HET 3TP 48 HETNAM 3TP (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL HETNAM 2 3TP -5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE FORMUL 3TP C17 H22 N4 O4 S1 RESIDUE 3TQ 60 CONECT C4 4 C2 N5 H1 H2 CONECT C6 4 C7 N5 H3 H4 CONECT C7 4 C6 C8 H5 H6 CONECT C8 4 C7 C9 S11 H7 CONECT C10 4 N5 C9 H8 H9 CONECT C13 3 S11 C14 C18 CONECT C15 3 C14 C16 H10 CONECT C17 3 C16 C18 H11 CONECT C21 3 N20 O22 C23 CONECT C24 3 C23 C25 H12 CONECT C26 3 C25 C27 H13 CONECT C1 4 C2 H14 H15 H16 CONECT C2 4 C4 C1 C3 H17 CONECT C3 4 C2 H18 H19 H20 CONECT N5 3 C4 C6 C10 CONECT C9 4 C8 C10 H22 H23 CONECT S11 3 C8 C13 O12 CONECT O12 1 S11 CONECT C14 3 C13 C15 H25 CONECT C16 3 C15 C17 C19 CONECT C18 3 C13 C17 H26 CONECT C19 4 C16 N20 H27 H28 CONECT N20 3 C21 C19 H29 CONECT O22 1 C21 CONECT C23 3 C21 C24 O31 CONECT C25 3 C24 C26 C30 CONECT C27 3 C26 N28 H30 CONECT N28 2 C27 C29 CONECT C29 3 N28 C30 H31 CONECT C30 3 C25 C29 O31 CONECT O31 2 C23 C30 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C24 CONECT H13 1 C26 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C2 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C3 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H25 1 C14 CONECT H26 1 C18 CONECT H27 1 C19 CONECT H28 1 C19 CONECT H29 1 N20 CONECT H30 1 C27 CONECT H31 1 C29 END HET 3TQ 60 HETNAM 3TQ N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}be HETNAM 2 3TQ nzyl)furo[2,3-c]pyridine-2-carboxamide FORMUL 3TQ C24 H29 N3 O3 S1 RESIDUE 3TR 10 CONECT N1 3 N2 C5 HN1 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 N3A CONECT N4 2 C3 C5 CONECT C5 3 N1 N4 H5 CONECT N3A 3 C3 H3A1 H3A2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H3A1 1 N3A CONECT H3A2 1 N3A END HET 3TR 10 HETSYN 3TR AMITROLE HETNAM 3TR 3-AMINO-1,2,4-TRIAZOLE FORMUL 3TR C2 H4 N4 RESIDUE 3TS 100 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CBV CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CAU CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAN 3 CAP CBD HAN CONECT CAO 3 CAQ CBD HAO CONECT CAP 3 CAN CBE HAP CONECT CAQ 3 CAO CBE HAQ CONECT CAU 4 O4 CBE HAU HAUA CONECT CBD 3 CAN CAO CLA CONECT CBE 3 CAP CAQ CAU CONECT CLA 1 CBD CONECT CBF 4 CAV CBK NAB HBF CONECT CAV 4 CBF CBG HAV HAVA CONECT CBG 4 CAV CBV NAC HBG CONECT CBV 4 O1 CBG CBX HBV CONECT CBX 4 CBV CBK O1' HBX CONECT CBK 4 CBF CBX OAI HBK CONECT NAB 3 CBF HNAC HNAD CONECT NAC 3 CBG HNAE HNAF CONECT O1' 2 CBX C1' CONECT OAI 2 CBK HOAI CONECT C4' 4 O4' C3' C5' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O1' O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' CBR CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT CBO 4 OAX CBL CAR HBO CONECT OAX 2 CBO CBR CONECT CBR 4 O3' OAX CBH HBR CONECT CBH 4 CBR NAD CBJ HBH CONECT NAD 3 CBH HNAG HNAH CONECT CBJ 4 CBH OAH CBL HBJ CONECT OAH 2 CBJ HOAH CONECT CBL 4 CBO CBJ OAJ HBL CONECT OAJ 2 CBL HOAJ CONECT CAR 4 CBO NAA HAR HARA CONECT NAA 3 CAR HNAA HNAB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBF 1 CBF CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HBG 1 CBG CONECT HBV 1 CBV CONECT HBX 1 CBX CONECT HBK 1 CBK CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HNAE 1 NAC CONECT HNAF 1 NAC CONECT HOAI 1 OAI CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT HBO 1 CBO CONECT HBR 1 CBR CONECT HBH 1 CBH CONECT HNAG 1 NAD CONECT HNAH 1 NAD CONECT HBJ 1 CBJ CONECT HOAH 1 OAH CONECT HBL 1 CBL CONECT HOAJ 1 OAJ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET 3TS 100 HETNAM 3TS (2S,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R, HETNAM 2 3TS 5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S HETNAM 3 3TS ,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymet HETNAM 4 3TS hyl)-4-oxidanyl-oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy HETNAM 5 3TS -2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4 HETNAM 6 3TS -diol FORMUL 3TS C30 H50 Cl1 N5 O14 RESIDUE 3TT 42 CONECT O3G 2 PG H1 CONECT PG 4 O3G O1G O2G N3B CONECT O1G 2 PG H2 CONECT O2G 1 PG CONECT N3B 3 PG PB H3 CONECT PB 4 N3B O2B O1B O3A CONECT O2B 2 PB H4 CONECT O1B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA H5 CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H6 H7 CONECT C4' 4 C5' O4' S3' H8 CONECT O4' 2 C4' C1' CONECT S3' 2 C4' C2' CONECT C2' 4 S3' C1' H9 H10 CONECT C1' 4 O4' C2' N1 H11 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H12 H13 CONECT C5 3 C4 C6 H14 CONECT C6 3 N1 C5 H15 CONECT H1 1 O3G CONECT H2 1 O1G CONECT H3 1 N3B CONECT H4 1 O2B CONECT H5 1 O1A CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 C4' CONECT H9 1 C2' CONECT H10 1 C2' CONECT H11 1 C1' CONECT H12 1 N4 CONECT H13 1 N4 CONECT H14 1 C5 CONECT H15 1 C6 END HET 3TT 42 HETNAM 3TT [[[[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl) HETNAM 2 3TT -1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-ox HETNAM 3 3TT idanyl-phosphoryl]amino]phosphonic acid FORMUL 3TT C8 H15 N4 O11 P3 S1 RESIDUE 3TU 57 CONECT C 3 O CA OXT CONECT N 3 CA CAQ CAX CONECT O 1 C CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 NAA CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 SAU CONECT C5 3 C4 C6 CBH CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CG 4 CB CD HG HGA CONECT NAA 3 C2 HNAA HNAB CONECT OAD 1 CAX CONECT CAH 3 CAJ CAL HAH CONECT CAI 3 CAK CAZ HAI CONECT CAJ 3 CAH CBC HAJ CONECT CAK 3 CAI CBD HAK CONECT CAL 3 CAH CBE HAL CONECT CAM 3 CAZ CBB HAM CONECT CAP 4 NAT CBC HAP HAPA CONECT CAQ 4 N CBB HAQ HAQA CONECT NAT 3 CAP CAZ HNAT CONECT SAU 2 C4 CBE CONECT CAX 3 N OAD CBD CONECT CAZ 3 CAI CAM NAT CONECT CBB 3 CAM CAQ CBD CONECT CBC 3 CAJ CAP CBH CONECT CBD 3 CAK CAX CBB CONECT CBE 3 CAL SAU CBH CONECT CBH 3 C5 CBC CBE CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT OXT 2 C HOXT CONECT HN1 1 N1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAT 1 NAT CONECT HOE2 1 OE2 CONECT HOXT 1 OXT END HET 3TU 57 HETNAM 3TU (2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2, HETNAM 2 3TU 3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-i HETNAM 3 3TU soindol-2-yl)pentanedioic acid FORMUL 3TU C24 H21 N5 O6 S1 RESIDUE 3TW 45 CONECT OAB 2 CAT H1 CONECT CAT 3 OAB CAC CAD CONECT CAC 3 CAT CAE H2 CONECT CAE 3 CAC CAV H3 CONECT CAD 3 CAT CAF H4 CONECT CAF 3 CAD CAV H5 CONECT CAV 3 CAE CAF NBA CONECT NBA 3 CAV CAL NAP CONECT CAL 3 NBA CAX H6 CONECT NAP 2 NBA NAO CONECT NAO 2 NAP CAX CONECT CAX 3 CAL NAO CAW CONECT CAW 3 CAX NAQ CAH CONECT NAQ 2 CAW CAZ CONECT CAH 3 CAW CAI H7 CONECT CAI 3 CAH CAY H8 CONECT CAY 3 CAI CAK CAZ CONECT CAK 3 CAY CAU H9 CONECT CAZ 3 NAQ CAY CAJ CONECT CAJ 3 CAZ CAG H10 CONECT CAG 3 CAJ CAU H11 CONECT CAU 3 CAK CAG OAS CONECT OAS 2 CAU CAN CONECT CAN 4 OAS CAM H12 H13 CONECT CAM 4 CAN OAR H14 H15 CONECT OAR 2 CAM CAA CONECT CAA 4 OAR H16 H17 H18 CONECT H1 1 OAB CONECT H2 1 CAC CONECT H3 1 CAE CONECT H4 1 CAD CONECT H5 1 CAF CONECT H6 1 CAL CONECT H7 1 CAH CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAJ CONECT H11 1 CAG CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA END HET 3TW 45 HETNAM 3TW 4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazo HETNAM 2 3TW l-1-yl}phenol FORMUL 3TW C20 H18 N4 O3 RESIDUE 3TX 34 CONECT OAA 2 CAP H1 CONECT CAP 3 OAA CAD CAE CONECT CAD 3 CAP CAF H2 CONECT CAF 3 CAD CAS H3 CONECT CAE 3 CAP CAG H4 CONECT CAG 3 CAE CAS H5 CONECT CAS 3 CAF CAG NAV CONECT NAV 3 CAS CAL NAN CONECT CAL 3 NAV CAR H6 CONECT NAN 2 NAV NAM CONECT NAM 2 NAN CAR CONECT CAR 3 CAL NAM CAQ CONECT CAQ 3 CAR CAH NAO CONECT CAH 3 CAQ CAK H7 CONECT NAO 2 CAQ CAU CONECT CAU 3 NAO CAT CAJ CONECT CAT 3 CAU CAK CAI CONECT CAK 3 CAH CAT H8 CONECT CAJ 3 CAU CAC H9 CONECT CAC 3 CAJ CAB H10 CONECT CAB 3 CAC CAI H11 CONECT CAI 3 CAT CAB H12 CONECT H1 1 OAA CONECT H2 1 CAD CONECT H3 1 CAF CONECT H4 1 CAE CONECT H5 1 CAG CONECT H6 1 CAL CONECT H7 1 CAH CONECT H8 1 CAK CONECT H9 1 CAJ CONECT H10 1 CAC CONECT H11 1 CAB CONECT H12 1 CAI END HET 3TX 34 HETNAM 3TX 4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol FORMUL 3TX C17 H12 N4 O1 RESIDUE 3TY 40 CONECT N 3 CA HN1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA C1 HB2 HB1 CONECT C1 3 CB C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HD CONECT C5 3 C4 N5 C6 CONECT N5 2 C5 NB1 CONECT NB1 3 N5 CT3 HNB CONECT CT3 4 NB1 CT4 HT31 HT32 CONECT CT4 3 CT3 CT5 CT9 CONECT CT5 3 CT4 CT6 HB8 CONECT CT6 3 CT5 CT7 HB7 CONECT CT7 3 CT6 CT8 HB6 CONECT CT8 3 CT7 CT9 HB5 CONECT CT9 3 CT4 CT8 HB4 CONECT C6 3 C1 C5 H6 CONECT HN1 1 N CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB1 1 CB CONECT H3 1 C3 CONECT HD 1 O4 CONECT HNB 1 NB1 CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HB8 1 CT5 CONECT HB7 1 CT6 CONECT HB6 1 CT7 CONECT HB5 1 CT8 CONECT HB4 1 CT9 CONECT H6 1 C6 END HET 3TY 40 HETNAM 3TY 3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROXY-6-OXOCYCLOHEXA-1, HETNAM 2 3TY 4-DIEN-1-YL]-L-ALANINE FORMUL 3TY C16 H17 N3 O4 RESIDUE 3TZ 56 CONECT C 3 O CA OXT CONECT N 3 CA CAY HN CONECT O 2 C HO CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 NAA CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 SAV CONECT C5 3 C4 C6 CBG CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CG 4 CB CD HG HGA CONECT NAA 3 C2 HNAA HNAB CONECT OAD 1 CAY CONECT CAH 3 CAI CAN HAH CONECT CAI 3 CAH CBD HAI CONECT CAJ 3 CAL CBA HAJ CONECT CAK 3 CAM CBA HAK CONECT CAL 3 CAJ CBB HAL CONECT CAM 3 CAK CBB HAM CONECT CAN 3 CAH CBE HAN CONECT CAQ 4 NAT CBD HAQ HAQA CONECT NAT 3 CAQ CBA HNAT CONECT SAV 2 C4 CBE CONECT CAY 3 N OAD CBB CONECT CBA 3 CAJ CAK NAT CONECT CBB 3 CAL CAM CAY CONECT CBD 3 CAI CAQ CBG CONECT CBE 3 CAN SAV CBG CONECT CBG 3 C5 CBD CBE CONECT OE1 2 CD HOE1 CONECT OE2 1 CD CONECT OXT 1 C CONECT HN 1 N CONECT HO 1 O CONECT HN1 1 N1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAT 1 NAT CONECT HOE1 1 OE1 END HET 3TZ 56 HETNAM 3TZ N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d] HETNAM 2 3TZ pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic HETNAM 3 3TZ acid FORMUL 3TZ C23 H21 N5 O6 S1 RESIDUE 3U1 53 CONECT F01 1 C02 CONECT C02 3 F01 C03 C08 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C05 F07 C08 CONECT F07 1 C06 CONECT C08 3 C02 C06 C09 CONECT C09 3 C08 C10 C32 CONECT C10 3 C09 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 N13 C31 CONECT N13 3 C12 N14 H6 CONECT N14 2 N13 C15 CONECT C15 3 N14 C16 C31 CONECT C16 3 C15 C17 N30 CONECT C17 3 C16 N18 H7 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H8 CONECT C20 3 C19 O21 N30 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 C27 H9 CONECT C23 4 C22 N24 H10 H11 CONECT N24 3 C23 C25 H12 CONECT C25 4 N24 C26 H14 H15 CONECT C26 4 C25 C27 H16 H17 CONECT C27 4 C22 C26 C28 C29 CONECT C28 4 C27 C29 H18 H19 CONECT C29 4 C27 C28 H20 H21 CONECT N30 2 C16 C20 CONECT C31 3 C12 C15 C32 CONECT C32 3 C09 C31 H22 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 N13 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 N24 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C28 CONECT H19 1 C28 CONECT H20 1 C29 CONECT H21 1 C29 CONECT H22 1 C32 END HET 3U1 53 HETNAM 3U1 3-{6-[(4R)-6-azaspiro[2.5]oct-4-yloxy]pyrazin-2-yl}-5-( HETNAM 2 3U1 2,6-difluorophenyl)-1H-indazole FORMUL 3U1 C24 H21 F2 N5 O1 RESIDUE 3U2 38 CONECT CAK 4 CAB H1 H2 H3 CONECT CAB 4 CAK CAC CAA H4 CONECT CAC 4 CAB OAJ CAD H5 CONECT OAJ 2 CAC H6 CONECT CAD 4 CAC OAI CAE H7 CONECT OAI 2 CAD H8 CONECT CAE 4 CAD OAH CAF H9 CONECT OAH 2 CAE H10 CONECT CAF 4 CAE CAA H11 H12 CONECT CAA 4 CAB CAF NAG H13 CONECT NAG 3 CAA CAL H14 CONECT CAL 3 NAG OAM CAN CONECT OAM 1 CAL CONECT CAN 3 CAL CAO CAS CONECT CAO 3 CAN CAP H15 CONECT CAP 3 CAO CAQ H16 CONECT CAQ 3 CAP CAR H17 CONECT CAR 3 CAQ CAS H18 CONECT CAS 3 CAN CAR H19 CONECT H1 1 CAK CONECT H2 1 CAK CONECT H3 1 CAK CONECT H4 1 CAB CONECT H5 1 CAC CONECT H6 1 OAJ CONECT H7 1 CAD CONECT H8 1 OAI CONECT H9 1 CAE CONECT H10 1 OAH CONECT H11 1 CAF CONECT H12 1 CAF CONECT H13 1 CAA CONECT H14 1 NAG CONECT H15 1 CAO CONECT H16 1 CAP CONECT H17 1 CAQ CONECT H18 1 CAR CONECT H19 1 CAS END HET 3U2 38 HETNAM 3U2 N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl HETNAM 2 3U2 ]benzamide FORMUL 3U2 C14 H19 N1 O4 RESIDUE 3U3 31 CONECT CAK 4 CAB H1 H2 H3 CONECT CAB 4 CAK CAC CAA H4 CONECT CAC 4 CAB OAJ CAD H5 CONECT OAJ 2 CAC H6 CONECT CAD 4 CAC OAI CAE H7 CONECT OAI 2 CAD H8 CONECT CAE 4 CAD OAH CAF H9 CONECT OAH 2 CAE H10 CONECT CAF 4 CAE CAA H11 H12 CONECT CAA 4 CAB CAF NAG H13 CONECT NAG 3 CAA CAL H14 CONECT CAL 3 NAG OAM CAN CONECT OAM 1 CAL CONECT CAN 4 CAL H15 H16 H17 CONECT H1 1 CAK CONECT H2 1 CAK CONECT H3 1 CAK CONECT H4 1 CAB CONECT H5 1 CAC CONECT H6 1 OAJ CONECT H7 1 CAD CONECT H8 1 OAI CONECT H9 1 CAE CONECT H10 1 OAH CONECT H11 1 CAF CONECT H12 1 CAF CONECT H13 1 CAA CONECT H14 1 NAG CONECT H15 1 CAN CONECT H16 1 CAN CONECT H17 1 CAN END HET 3U3 31 HETNAM 3U3 N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl HETNAM 2 3U3 ]acetamide FORMUL 3U3 C9 H17 N1 O4 RESIDUE 3U5 38 CONECT C12 3 C11 C8 H1 CONECT C11 3 C12 C16 C10 CONECT C16 3 C11 C15 H2 CONECT C15 3 C16 C14 H3 CONECT C14 3 C15 C13 H4 CONECT C13 3 C14 C10 H5 CONECT C10 3 C11 C13 N3 CONECT N3 2 C10 C9 CONECT C9 3 N3 C8 H6 CONECT C8 3 C12 C9 C7 CONECT C7 3 C8 C2 N2 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 H7 CONECT N2 3 C7 N1 H8 CONECT N1 2 N2 C1 CONECT C1 3 C2 N1 C6 CONECT C6 3 C1 C5 H9 CONECT C5 3 C6 C4 H10 CONECT C4 3 C3 C5 C17 CONECT C17 3 C4 S1 C19 CONECT S1 2 C17 C18 CONECT C19 3 C17 N4 H11 CONECT N4 2 C19 C18 CONECT C18 3 S1 N4 N5 CONECT N5 3 C18 H12 H13 CONECT H1 1 C12 CONECT H2 1 C16 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 C13 CONECT H6 1 C9 CONECT H7 1 C3 CONECT H8 1 N2 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C19 CONECT H12 1 N5 CONECT H13 1 N5 END HET 3U5 38 HETNAM 3U5 5-[3-(quinolin-3-yl)-2H-indazol-5-yl]-1,3-thiazol-2-ami HETNAM 2 3U5 ne FORMUL 3U5 C19 H13 N5 S1 RESIDUE 3U6 47 CONECT C17 4 C18 C16 H1 H2 CONECT C18 4 C17 C19 H3 H4 CONECT C19 4 C18 C20 H5 H6 CONECT C20 4 C19 C16 H7 H8 CONECT C16 4 C17 C20 N6 H9 CONECT N6 3 C16 C15 H10 CONECT C15 3 N6 N5 C14 CONECT N5 2 C15 C9 CONECT C14 3 C15 C13 H11 CONECT C13 3 C14 C12 H12 CONECT C12 3 C13 C9 H13 CONECT C9 3 N5 C12 C8 CONECT C8 3 C9 C2 C7 CONECT C2 3 C8 C3 C1 CONECT C3 3 C2 C4 H14 CONECT C7 3 C8 N1 H15 CONECT N1 3 C7 C1 H16 CONECT C1 3 C2 N1 C6 CONECT C6 3 C1 C5 H17 CONECT C5 3 C6 C4 H18 CONECT C4 3 C3 C5 C10 CONECT C10 3 C4 S1 N3 CONECT S1 2 C10 C11 CONECT N3 2 C10 N2 CONECT N2 2 N3 C11 CONECT C11 3 S1 N2 N4 CONECT N4 3 C11 H19 H20 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C19 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C16 CONECT H10 1 N6 CONECT H11 1 C14 CONECT H12 1 C13 CONECT H13 1 C12 CONECT H14 1 C3 CONECT H15 1 C7 CONECT H16 1 N1 CONECT H17 1 C6 CONECT H18 1 C5 CONECT H19 1 N4 CONECT H20 1 N4 END HET 3U6 47 HETNAM 3U6 6-[5-(5-amino-1,3,4-thiadiazol-2-yl)-1H-indol-3-yl]-N-c HETNAM 2 3U6 yclopentylpyridin-2-amine FORMUL 3U6 C20 H20 N6 S1 RESIDUE 3U9 43 CONECT C14 3 C11 C15 H14 CONECT C11 3 C14 C12 H11 CONECT C6 3 C5 C1 H6 CONECT C13 3 C10 C12 H13 CONECT C4 3 C5 N3 H4 CONECT C24 3 C20 N23 H24 CONECT C5 3 C6 C4 C20 CONECT C10 3 C13 C15 C9 CONECT C15 3 C14 C10 O17 CONECT C1 3 C6 C2 O8 CONECT C12 3 C11 C13 F19 CONECT C20 3 C24 C5 N21 CONECT C2 3 C1 N3 N7 CONECT C16 4 C9 H161 H162 H163 CONECT C25 4 N21 H251 H252 H253 CONECT C18 4 O17 H181 H182 H183 CONECT C9 4 C10 C16 O8 H9 CONECT N3 2 C4 C2 CONECT N23 2 C24 N22 CONECT N22 2 N23 N21 CONECT N21 3 C20 C25 N22 CONECT N7 3 C2 H71N H72N CONECT O17 2 C15 C18 CONECT O8 2 C1 C9 CONECT F19 1 C12 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H4 1 C4 CONECT H24 1 C24 CONECT H9 1 C9 CONECT H71N 1 N7 CONECT H72N 1 N7 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 3U9 43 HETNAM 3U9 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]-5-(1-methyl HETNAM 2 3U9 -1H-1,2,3-triazol-5-yl)pyridin-2-amine FORMUL 3U9 C17 H18 F1 N5 O2 RESIDUE 3UA 58 CONECT F58 1 C11 CONECT C11 4 F58 F6 C12 C1 CONECT F6 1 C11 CONECT C12 4 C11 F7 F57 C CONECT F7 1 C12 CONECT F57 1 C12 CONECT C1 4 C11 O O1 H1 CONECT O 2 C1 C CONECT C 4 C12 O C13 H2 CONECT C13 4 C O15 C14 H3 CONECT O15 2 C13 H4 CONECT C14 4 C13 O16 H5 H6 CONECT O16 2 C14 H7 CONECT O1 2 C1 P CONECT P 4 O1 O3 O2 O4 CONECT O3 2 P H8 CONECT O2 1 P CONECT O4 2 P P1 CONECT P1 4 O4 O6 O5 O7 CONECT O6 1 P1 CONECT O5 2 P1 H9 CONECT O7 2 P1 C2 CONECT C2 4 O7 C3 H10 H11 CONECT C3 4 C2 O8 C6 H12 CONECT O8 2 C3 C4 CONECT C6 4 C3 O10 C5 H13 CONECT O10 2 C6 H14 CONECT C5 4 C6 O9 C4 H15 CONECT O9 2 C5 H16 CONECT C4 4 O8 C5 N H17 CONECT N 3 C4 C10 C7 CONECT C10 3 N O12 N1 CONECT O12 1 C10 CONECT C7 3 N C8 H18 CONECT C8 3 C7 C9 H19 CONECT C9 3 C8 N1 O11 CONECT N1 3 C10 C9 H20 CONECT O11 1 C9 CONECT H1 1 C1 CONECT H2 1 C CONECT H3 1 C13 CONECT H4 1 O15 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 O16 CONECT H8 1 O3 CONECT H9 1 O5 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C6 CONECT H14 1 O10 CONECT H15 1 C5 CONECT H16 1 O9 CONECT H17 1 C4 CONECT H18 1 C7 CONECT H19 1 C8 CONECT H20 1 N1 END HET 3UA 58 HETNAM 3UA (2R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,3,4,4-tetrafluoro HETNAM 2 3UA tetrahydrofuran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-di HETNAM 3 3UA hydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2 HETNAM 4 3UA -yl]methyl dihydrogen diphosphate (non-preferred name) FORMUL 3UA C15 H20 F4 N2 O15 P2 RESIDUE 3UB 40 CONECT O2P 1 P CONECT P 4 O2P C4 O1P O3P CONECT C1 4 C2 C3 O1P H1 CONECT C2 4 C1 H2 H2A H2B CONECT C3 4 C1 H3 H3A H3B CONECT C4 4 P C5 NC H4 CONECT C5 4 C4 H5 H5A H5B CONECT C6 3 NC O1C O2C CONECT C7 4 O2C C71 H7 H7A CONECT NC 3 C4 C6 HNC CONECT O1C 1 C6 CONECT O1P 2 P C1 CONECT O2C 2 C6 C7 CONECT O3P 2 P HO3P CONECT C71 3 C7 C72 C76 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 C76 H75 CONECT C76 3 C71 C75 H76 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HNC 1 NC CONECT HO3P 1 O3P CONECT H72 1 C72 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H76 1 C76 END HET 3UB 40 HETNAM 3UB propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl] HETNAM 2 3UB amino}ethyl]phosphonate FORMUL 3UB C13 H20 N1 O5 P1 RESIDUE 3UC 58 CONECT F2'' 1 C2' CONECT C2' 4 F2'' F2' C3' C1' CONECT F2' 1 C2' CONECT C3' 4 C2' F3'' F3' C4' CONECT F3'' 1 C3' CONECT F3' 1 C3' CONECT C4' 4 C3' O4' C5' H1 CONECT O4' 2 C4' H2 CONECT C5' 4 C4' C6' O5' H3 CONECT C6' 4 C5' O6' H4 H5 CONECT O6' 2 C6' H6 CONECT O5' 2 C5' C1' CONECT C1' 4 C2' O5' O3B H7 CONECT O3B 2 C1' PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB H8 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5D CONECT O1A 2 PA H9 CONECT O2A 1 PA CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H10 H11 CONECT C4D 4 C5D C3D O4D H12 CONECT C3D 4 C4D O3D C2D H13 CONECT O3D 2 C3D H14 CONECT C2D 4 C3D O2D C1D H15 CONECT O2D 2 C2D H16 CONECT O4D 2 C4D C1D CONECT C1D 4 C2D O4D N1 H17 CONECT N1 3 C1D C6 C2 CONECT C6 3 N1 C5 H18 CONECT C5 3 C6 C4 H19 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H20 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H1 1 C4' CONECT H2 1 O4' CONECT H3 1 C5' CONECT H4 1 C6' CONECT H5 1 C6' CONECT H6 1 O6' CONECT H7 1 C1' CONECT H8 1 O2B CONECT H9 1 O1A CONECT H10 1 C5D CONECT H11 1 C5D CONECT H12 1 C4D CONECT H13 1 C3D CONECT H14 1 O3D CONECT H15 1 C2D CONECT H16 1 O2D CONECT H17 1 C1D CONECT H18 1 C6 CONECT H19 1 C5 CONECT H20 1 N3 END HET 3UC 58 HETNAM 3UC [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)- HETNAM 2 3UC yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,5S,6R) HETNAM 3 3UC -3,3,4,4-tetrafluoro-5-hydroxy-6-(hydroxymethyl)tetrahy HETNAM 4 3UC dro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred HETNAM 5 3UC name) FORMUL 3UC C15 H20 F4 N2 O15 P2 RESIDUE 3UD 91 CONECT C34 4 O5 H1 H2 H3 CONECT O5 2 C34 C31 CONECT C31 3 O5 C32 C30 CONECT C32 3 C31 C27 H4 CONECT C30 3 C31 C33 C29 CONECT C33 3 C30 O7 O6 CONECT O7 2 C33 H5 CONECT O6 1 C33 CONECT C29 3 C30 C28 H6 CONECT C28 3 C29 C27 H7 CONECT C27 3 C32 C28 N2 CONECT N2 3 C27 C20 H8 CONECT C20 3 N2 O2 C19 CONECT O2 1 C20 CONECT C19 4 C20 C18 H9 H10 CONECT C18 4 C19 C5 C26 C17 CONECT C5 4 C18 C3 H11 H12 CONECT C26 4 C18 H13 H14 H15 CONECT C17 3 C18 O1 N1 CONECT O1 1 C17 CONECT N1 3 C17 C11 C2 CONECT C11 4 N1 C12 C13 H16 CONECT C12 4 C11 C35 C36 H17 CONECT C35 4 C12 C36 H18 H19 CONECT C36 4 C12 C35 H20 H21 CONECT C13 4 C11 S1 H22 H23 CONECT S1 4 C13 O3 O4 C14 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C14 4 S1 C16 C37 C15 CONECT C16 4 C14 H24 H25 H26 CONECT C37 4 C14 H27 H28 H29 CONECT C15 4 C14 H30 H31 H32 CONECT C2 4 N1 C1 C3 H33 CONECT C1 3 C2 C25 C21 CONECT C25 3 C1 C24 H34 CONECT C24 3 C25 F1 C23 CONECT F1 1 C24 CONECT C23 3 C24 CL2 C22 CONECT CL2 1 C23 CONECT C22 3 C23 C21 H35 CONECT C21 3 C1 C22 H36 CONECT C3 4 C5 C2 C4 H37 CONECT C4 3 C3 C10 C6 CONECT C10 3 C4 C9 H38 CONECT C9 3 C10 CL1 C8 CONECT CL1 1 C9 CONECT C8 3 C9 C7 H39 CONECT C7 3 C8 C6 H40 CONECT C6 3 C4 C7 H41 CONECT H1 1 C34 CONECT H2 1 C34 CONECT H3 1 C34 CONECT H4 1 C32 CONECT H5 1 O7 CONECT H6 1 C29 CONECT H7 1 C28 CONECT H8 1 N2 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C35 CONECT H19 1 C35 CONECT H20 1 C36 CONECT H21 1 C36 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C16 CONECT H27 1 C37 CONECT H28 1 C37 CONECT H29 1 C37 CONECT H30 1 C15 CONECT H31 1 C15 CONECT H32 1 C15 CONECT H33 1 C2 CONECT H34 1 C25 CONECT H35 1 C22 CONECT H36 1 C21 CONECT H37 1 C3 CONECT H38 1 C10 CONECT H39 1 C8 CONECT H40 1 C7 CONECT H41 1 C6 END HET 3UD 91 HETNAM 3UD 4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclop HETNAM 2 3UD ropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophen HETNAM 3 3UD yl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methox HETNAM 4 3UD ybenzoic acid FORMUL 3UD C37 H41 Cl2 F1 N2 O7 S1 RESIDUE 3UJ 85 CONECT C7 3 C3 C16 H1 CONECT C6 3 C2 C15 H2 CONECT C1 2 C14 N37 CONECT C5 3 C3 C9 H3 CONECT C4 3 C2 C8 H4 CONECT C3 3 C7 C5 H5 CONECT C2 3 C6 C4 H6 CONECT C8 3 C4 C20 H7 CONECT C9 3 C5 C21 H8 CONECT C10 3 C14 C17 H9 CONECT C11 3 C14 C18 H10 CONECT C12 3 C17 C18 H11 CONECT C13 3 C19 N38 H12 CONECT C14 3 C1 C10 C11 CONECT C15 3 C6 C19 C20 CONECT C16 3 C7 C17 C21 CONECT C17 3 C10 C12 C16 CONECT C18 3 C11 C12 C22 CONECT C19 3 C13 C15 C31 CONECT C20 3 C8 C15 N38 CONECT C21 3 C9 C16 N39 CONECT C22 3 C18 N42 O43 CONECT C23 4 C24 C25 H13 H14 CONECT C24 4 C23 C26 H15 H16 CONECT C25 4 C23 N40 H17 H18 CONECT C26 4 C24 N40 H19 H20 CONECT C27 4 C29 N39 H21 H22 CONECT C28 4 C30 N39 H23 H24 CONECT C29 4 C27 N41 H25 H26 CONECT C30 4 C28 N41 H27 H28 CONECT C31 4 C19 H29 H30 H31 CONECT C32 4 C34 C36 H32 H33 CONECT C33 4 C35 N38 H34 H35 CONECT C34 4 C32 N40 H36 H37 CONECT C35 4 C33 N41 H38 H39 CONECT C36 4 C32 N42 H40 H41 CONECT N37 1 C1 CONECT N38 3 C13 C20 C33 CONECT N39 3 C21 C27 C28 CONECT N40 3 C25 C26 C34 CONECT N41 3 C29 C30 C35 CONECT N42 3 C22 C36 H44 CONECT O43 1 C22 CONECT H1 1 C7 CONECT H2 1 C6 CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 C3 CONECT H6 1 C2 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C31 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C32 CONECT H34 1 C33 CONECT H35 1 C33 CONECT H36 1 C34 CONECT H37 1 C34 CONECT H38 1 C35 CONECT H39 1 C35 CONECT H40 1 C36 CONECT H41 1 C36 CONECT H44 1 N42 END HET 3UJ 85 HETNAM 3UJ 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazi HETNAM 2 3UJ n-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxa HETNAM 3 3UJ mide FORMUL 3UJ C36 H42 N6 O1 RESIDUE 3UM 54 CONECT C1 4 C2 C3 O1 C4 CONECT C2 4 C1 C5 C6 C7 CONECT C3 4 C1 C8 C9 C10 CONECT O1 2 C1 H1 CONECT O2 2 C4 H2 CONECT O3 2 C6 H3 CONECT C11 4 C13 C4 H4 H5 CONECT C12 4 C5 C9 H6 H7 CONECT C13 4 C11 C15 C8 H8 CONECT C14 4 C16 C8 H9 H10 CONECT C15 4 C13 C17 C18 H11 CONECT C16 3 C14 C17 H12 CONECT C17 3 C15 C16 C19 CONECT C18 4 C15 H13 H14 H15 CONECT C19 3 C17 C20 H16 CONECT C20 3 C19 H17 H18 CONECT C4 4 C1 O2 C11 H19 CONECT C5 4 C2 C12 H20 H21 CONECT C6 3 C2 O3 O4 CONECT C7 4 C2 H22 H23 H24 CONECT C8 4 C3 C13 C14 H25 CONECT C9 4 C3 C12 H26 H27 CONECT C10 4 C3 H28 H29 H30 CONECT O4 1 C6 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C4 CONECT H20 1 C5 CONECT H21 1 C5 CONECT H22 1 C7 CONECT H23 1 C7 CONECT H24 1 C7 CONECT H25 1 C8 CONECT H26 1 C9 CONECT H27 1 C9 CONECT H28 1 C10 CONECT H29 1 C10 CONECT H30 1 C10 END HET 3UM 54 HETNAM 3UM (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy- HETNAM 2 3UM 14-methylpodocarp-12-en-15-oic acid FORMUL 3UM C20 H30 O4 RESIDUE 3UN 65 CONECT N 3 C1 S12 HN CONECT O48 1 C36 CONECT C36 3 O48 O49 C11 CONECT O49 2 C36 C51 CONECT C51 4 O49 C54 H511 H512 CONECT C54 4 C51 H541 H542 H543 CONECT C11 4 C36 C15 C14 C35 CONECT C15 4 C11 C44 H151 H152 CONECT C44 4 C15 N39 H441 H442 CONECT N39 3 C44 C37 H39 CONECT C37 3 N39 O38 O19 CONECT O38 1 C37 CONECT O19 2 C37 C20 CONECT C20 4 O19 C23 C22 C21 CONECT C23 4 C20 H231 H232 H233 CONECT C22 4 C20 H221 H222 H223 CONECT C21 4 C20 H211 H212 H213 CONECT C14 3 C11 O47 O46 CONECT O47 2 C14 C50 CONECT C50 4 O47 C60 H501 H502 CONECT C60 4 C50 H601 H602 H603 CONECT O46 1 C14 CONECT C35 4 C11 C2 H351 H352 CONECT C2 3 C35 C5 C6 CONECT C5 3 C2 C4 H5 CONECT C4 3 C5 C1 H4 CONECT C6 3 C2 C3 H6 CONECT C3 3 C6 C1 H3 CONECT C1 3 N C4 C3 CONECT S12 4 N O17 O18 O34 CONECT O17 1 S12 CONECT O18 1 S12 CONECT O34 2 S12 H34 CONECT HN 1 N CONECT H511 1 C51 CONECT H512 1 C51 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H39 1 N39 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H34 1 O34 END HET 3UN 65 HETNAM 3UN (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBON HETNAM 2 3UN YL)BUTYL}PHENYL)SULFAMIC ACID FORMUL 3UN C21 H32 N2 O9 S1 RESIDUE 3UR 50 CONECT C14 3 C8 C12 H1 CONECT C8 3 C14 C9 H2 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C11 F1 CONECT C11 3 C10 C12 C1 CONECT C12 3 C14 C11 F2 CONECT F1 1 C10 CONECT F2 1 C12 CONECT C15 3 C16 N3 H4 CONECT C16 3 C15 N2 N4 CONECT N2 2 C16 C17 CONECT C17 3 N2 C13 C7 CONECT C13 3 C17 N3 H5 CONECT N3 2 C15 C13 CONECT N4 3 C16 C18 C22 CONECT C18 4 N4 C19 H6 H7 CONECT C19 4 C18 C20 N6 H8 CONECT C20 4 C19 C21 H9 H10 CONECT C21 4 C20 C22 H11 H12 CONECT C22 4 N4 C21 H13 H14 CONECT C1 3 C11 C2 C6 CONECT C2 3 C1 C3 H15 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 N5 CONECT C5 3 C4 C6 H16 CONECT C6 3 C1 C5 H17 CONECT C7 3 C17 C3 N1 CONECT N1 3 C7 N5 H18 CONECT N5 2 C4 N1 CONECT N6 3 C19 H19 H20 CONECT H1 1 C14 CONECT H2 1 C8 CONECT H3 1 C9 CONECT H4 1 C15 CONECT H5 1 C13 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C2 CONECT H16 1 C5 CONECT H17 1 C6 CONECT H18 1 N1 CONECT H19 1 N6 CONECT H20 1 N6 END HET 3UR 50 HETNAM 3UR (3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyraz HETNAM 2 3UR in-2-yl}piperidin-3-amine FORMUL 3UR C22 H20 F2 N6 RESIDUE 3US 98 CONECT C4 3 C3 NAG N5 CONECT C3 3 C4 N2 C7 CONECT C1 3 NAG N2 H1 CONECT OBA 1 CAY CONECT CAY 3 OBA NAZ NAX CONECT NAZ 3 CAY CBB H2 CONECT CBB 3 NAZ CBG CBC CONECT CBG 3 CBB CBF H3 CONECT CBF 3 CBG CBE H4 CONECT CBC 3 CBB CBD H5 CONECT CBD 3 CBC CBE H6 CONECT CBE 3 CBF CBD CBH CONECT CBH 4 CBE CBK CBJ CBI CONECT CBK 4 CBH H7 H8 H9 CONECT CBJ 4 CBH H10 H11 H12 CONECT CBI 4 CBH H13 H14 H15 CONECT NAX 3 CAY CAW H16 CONECT CAW 4 NAX CAV H17 H18 CONECT CAV 4 CAW CAT H19 H20 CONECT CAT 4 CAV NAS H21 H22 CONECT NAS 3 CAT CAU CAR CONECT CAU 4 NAS CBL CBM H24 CONECT CBL 4 CAU H25 H26 H27 CONECT CBM 4 CAU H28 H29 H30 CONECT CAR 4 NAS CAN H31 H32 CONECT CAN 4 CAR CAM OAO H33 CONECT CAM 4 CAN OAQ CAL H34 CONECT OAQ 2 CAM H35 CONECT CAL 4 CAM OAP CAK H36 CONECT OAP 2 CAL H37 CONECT CAK 4 CAL OAO NAG H38 CONECT OAO 2 CAN CAK CONECT NAG 3 C4 C1 CAK CONECT N2 2 C3 C1 CONECT N5 2 C4 C6 CONECT C6 3 N5 N8 H39 CONECT C7 3 C3 N8 N9 CONECT N8 2 C6 C7 CONECT N9 3 C7 C10 H40 CONECT C10 4 N9 C11 H41 H42 CONECT C11 4 C10 C12 H43 H44 CONECT C12 4 C11 C13 H45 H46 CONECT C13 4 C12 N15 H47 H48 CONECT N15 3 C13 C16 H49 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 H50 H51 H52 CONECT H1 1 C1 CONECT H2 1 NAZ CONECT H3 1 CBG CONECT H4 1 CBF CONECT H5 1 CBC CONECT H6 1 CBD CONECT H7 1 CBK CONECT H8 1 CBK CONECT H9 1 CBK CONECT H10 1 CBJ CONECT H11 1 CBJ CONECT H12 1 CBJ CONECT H13 1 CBI CONECT H14 1 CBI CONECT H15 1 CBI CONECT H16 1 NAX CONECT H17 1 CAW CONECT H18 1 CAW CONECT H19 1 CAV CONECT H20 1 CAV CONECT H21 1 CAT CONECT H22 1 CAT CONECT H24 1 CAU CONECT H25 1 CBL CONECT H26 1 CBL CONECT H27 1 CBL CONECT H28 1 CBM CONECT H29 1 CBM CONECT H30 1 CBM CONECT H31 1 CAR CONECT H32 1 CAR CONECT H33 1 CAN CONECT H34 1 CAM CONECT H35 1 OAQ CONECT H36 1 CAL CONECT H37 1 OAP CONECT H38 1 CAK CONECT H39 1 C6 CONECT H40 1 N9 CONECT H41 1 C10 CONECT H42 1 C10 CONECT H43 1 C11 CONECT H44 1 C11 CONECT H45 1 C12 CONECT H46 1 C12 CONECT H47 1 C13 CONECT H48 1 C13 CONECT H49 1 N15 CONECT H50 1 C18 CONECT H51 1 C18 CONECT H52 1 C18 END HET 3US 98 HETNAM 3US N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)c HETNAM 2 3US arbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadeno HETNAM 3 3US sine FORMUL 3US C33 H51 N9 O5 RESIDUE 3UT 51 CONECT C28 4 O29 C20 H1 H2 CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 H3 H4 CONECT C31 4 C30 C32 H5 H6 CONECT C32 3 C31 C20 H7 CONECT C20 3 C28 C32 C13 CONECT C13 3 C20 C14 N12 CONECT C14 3 C13 C9 H8 CONECT N12 2 C13 C11 CONECT C11 3 N12 F33 C8 CONECT F33 1 C11 CONECT C8 3 C11 O7 C9 CONECT O7 2 C8 C4 CONECT C9 3 C14 C8 C10 CONECT C10 4 C9 C15 N18 C5 CONECT C15 4 C10 O16 H9 H10 CONECT O16 2 C15 C17 CONECT C17 3 O16 N18 N19 CONECT N18 2 C10 C17 CONECT N19 3 C17 H11 H12 CONECT C5 3 C10 C6 C4 CONECT C6 3 C5 C1 H13 CONECT C4 3 O7 C5 C3 CONECT C3 3 C4 C2 H14 CONECT C2 3 C3 C1 H15 CONECT C1 3 C6 C2 C21 CONECT C21 3 C1 C26 C22 CONECT C26 3 C21 C25 H16 CONECT C25 3 C26 C24 H17 CONECT C24 3 C25 N23 H18 CONECT N23 2 C24 C22 CONECT C22 3 C21 N23 F27 CONECT F27 1 C22 CONECT H1 1 C28 CONECT H2 1 C28 CONECT H3 1 C30 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C31 CONECT H7 1 C32 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 N19 CONECT H12 1 N19 CONECT H13 1 C6 CONECT H14 1 C3 CONECT H15 1 C2 CONECT H16 1 C26 CONECT H17 1 C25 CONECT H18 1 C24 END HET 3UT 51 HETNAM 3UT (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoro HETNAM 2 3UT pyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]ox HETNAM 3 3UT azol]-2'-amine FORMUL 3UT C24 H18 F2 N4 O3 RESIDUE 3UW 47 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O10 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C15 CONECT C6 3 C1 C5 H3 CONECT C7 4 C1 C8 N22 C25 CONECT C8 4 C7 C9 O11 H4 CONECT C9 4 C8 O10 C14 H5 CONECT O10 2 C2 C9 CONECT O11 2 C8 C12 CONECT C12 4 O11 C13 H6 H7 CONECT C13 4 C12 C14 H8 H9 CONECT C14 4 C9 C13 H10 H11 CONECT C15 3 C5 C16 C20 CONECT C16 3 C15 N17 F21 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 H12 CONECT C19 3 C18 C20 H13 CONECT C20 3 C15 C19 H14 CONECT F21 1 C16 CONECT N22 2 C7 C23 CONECT C23 3 N22 N24 N28 CONECT N24 3 C23 C25 C27 CONECT C25 3 C7 N24 O26 CONECT O26 1 C25 CONECT C27 4 N24 H15 H16 H17 CONECT N28 3 C23 H18 H19 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 N28 CONECT H19 1 N28 END HET 3UW 47 HETNAM 3UW (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-met HETNAM 2 3UW hyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10' HETNAM 3 3UW -pyrano[3,2-b]chromen]-5(1H)-one FORMUL 3UW C20 H19 F1 N4 O3 RESIDUE 3UX 50 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 O8 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H3 CONECT C7 3 C1 C24 C28 CONECT O8 2 C4 C9 CONECT C9 4 O8 C10 C12 C22 CONECT C10 4 C9 C11 O15 H4 CONECT C11 4 C5 C10 N16 C19 CONECT C12 4 C9 C13 H5 H6 CONECT C13 4 C12 C14 H7 H8 CONECT C14 4 C13 O15 H9 H10 CONECT O15 2 C10 C14 CONECT N16 2 C11 C17 CONECT C17 3 N16 N18 N21 CONECT N18 3 C17 C19 C23 CONECT C19 3 C11 N18 O20 CONECT O20 1 C19 CONECT N21 3 C17 H11 H12 CONECT C22 4 C9 H13 H14 H15 CONECT C23 4 N18 H16 H17 H18 CONECT C24 3 C7 C25 H19 CONECT C25 3 C24 C26 H20 CONECT C26 3 C25 N27 H21 CONECT N27 2 C26 C28 CONECT C28 3 C7 N27 F29 CONECT F29 1 C28 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 N21 CONECT H12 1 N21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C26 END HET 3UX 50 HETNAM 3UX (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a' HETNAM 2 3UX -dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole HETNAM 3 3UX -4,10'-pyrano[3,2-b]chromen]-5(1H)-one FORMUL 3UX C21 H21 F1 N4 O3 RESIDUE 3UY 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 H3 CONECT C7 3 C2 C22 C26 CONECT O8 2 C5 C9 CONECT C9 4 O8 C10 C20 C21 CONECT C10 4 C9 C11 O17 H4 CONECT C11 4 C4 C10 C12 N15 CONECT C12 4 C11 O13 H5 H6 CONECT O13 2 C12 C14 CONECT C14 3 O13 N15 N16 CONECT N15 2 C11 C14 CONECT N16 3 C14 H7 H8 CONECT O17 2 C10 C18 CONECT C18 4 O17 C19 H9 H10 CONECT C19 4 C18 C20 H11 H12 CONECT C20 4 C9 C19 H13 H14 CONECT C21 4 C9 H15 H16 H17 CONECT C22 3 C7 N23 F27 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H18 CONECT C25 3 C24 C26 H19 CONECT C26 3 C7 C25 H20 CONECT F27 1 C22 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 N16 CONECT H8 1 N16 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C26 END HET 3UY 47 HETNAM 3UY (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3' HETNAM 2 3UY ,4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyr HETNAM 3 3UY ano[3,2-b]chromen]-2-amine FORMUL 3UY C20 H20 F1 N3 O3 RESIDUE 3UZ 51 CONECT CAC 3 CAB CAD H1 CONECT CAB 3 CAC CAA H2 CONECT CAA 3 CAB CL1 CAF CONECT CL1 1 CAA CONECT CAF 3 CAA CAE H3 CONECT CAE 3 CAF CAD H4 CONECT CAD 3 CAC CAE CAH CONECT CAH 4 CAD OAI CAM H5 CONECT OAI 2 CAH CAJ CONECT CAJ 4 OAI CAK H6 H7 CONECT CAK 2 CAJ CAL CONECT CAL 2 CAK H8 CONECT CAM 3 CAH OAN NAO CONECT OAN 1 CAM CONECT NAO 3 CAM CAP H9 CONECT CAP 4 NAO CAQ H10 H11 CONECT CAQ 4 CAP CAR H12 H13 CONECT CAR 3 CAQ CAW CAS CONECT CAW 3 CAR CAV H14 CONECT CAV 3 CAW OAX CAU CONECT OAX 2 CAV CAY CONECT CAY 4 OAX H15 H16 H17 CONECT CAS 3 CAR CAT H18 CONECT CAT 3 CAS CAU H19 CONECT CAU 3 CAV CAT OAZ CONECT OAZ 2 CAU CBA CONECT CBA 4 OAZ CBB H20 H21 CONECT CBB 2 CBA CBC CONECT CBC 2 CBB H22 CONECT H1 1 CAC CONECT H2 1 CAB CONECT H3 1 CAF CONECT H4 1 CAE CONECT H5 1 CAH CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAL CONECT H9 1 NAO CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAW CONECT H15 1 CAY CONECT H16 1 CAY CONECT H17 1 CAY CONECT H18 1 CAS CONECT H19 1 CAT CONECT H20 1 CBA CONECT H21 1 CBA CONECT H22 1 CBC END HET 3UZ 51 HETNAM 3UZ (2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1- HETNAM 2 3UZ yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide FORMUL 3UZ C23 H22 Cl1 N1 O4 RESIDUE 3V0 42 CONECT C1 3 N1 C2 H1 CONECT F1 1 C14 CONECT I1 1 C12 CONECT N1 2 C1 C3 CONECT O1 2 C5 C6 CONECT C2 3 C1 C5 H2 CONECT N2 3 O3 C8 HN2 CONECT O2 1 C8 CONECT C3 3 N1 C4 H3 CONECT N3 3 C7 C9 HN3 CONECT O3 2 N2 C15 CONECT C4 3 C3 C5 C7 CONECT O4 2 C16 HO4 CONECT C5 3 O1 C2 C4 CONECT O5 2 C17 HO5 CONECT C6 3 O1 C7 C8 CONECT C7 3 N3 C4 C6 CONECT C8 3 N2 O2 C6 CONECT C9 3 N3 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 I1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 F1 C9 C13 CONECT C15 4 O3 C16 H15 H15A CONECT C16 4 O4 C15 C17 H16 CONECT C17 4 O5 C16 H17 H17A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET 3V0 42 HETNAM 3V0 N-{[(2R)-2,3-dihydroxypropyl]oxy}-3-[(2-fluoro-4-iodoph HETNAM 2 3V0 enyl)amino]furo[3,2-c]pyridine-2-carboxamide FORMUL 3V0 C17 H15 F1 I1 N3 O5 RESIDUE 3V2 18 CONECT N 3 CA H1 H2 CONECT CA 4 N CB P1 H4 CONECT CB 4 CA CG H5 H6 CONECT CG 4 CB H7 H8 H9 CONECT P1 4 CA O2 O3 O1 CONECT O2 2 P1 H10 CONECT O3 1 P1 CONECT O1 2 P1 H11 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 O2 CONECT H11 1 O1 END HET 3V2 18 HETNAM 3V2 [(1R)-1-aminopropyl]phosphonic acid FORMUL 3V2 C3 H10 N1 O3 P1 RESIDUE 3V3 41 CONECT C1 4 C2 N1 H1 H2 CONECT C2 4 C1 O3 H3 H4 CONECT C4 4 O3 C5 H5 H6 CONECT O3 2 C2 C4 CONECT C5 4 C4 O6 H7 H8 CONECT C7 4 C8 O6 H9 H10 CONECT C8 4 C7 O9 H11 H12 CONECT C10 4 C11 O9 H13 H14 CONECT O6 2 C5 C7 CONECT C11 4 C10 O12 H15 H16 CONECT C13 4 C14 O12 H17 H18 CONECT C14 4 C13 C15 H19 H20 CONECT C15 3 C14 O16 O1 CONECT N1 3 C1 H22 H23 CONECT O9 2 C8 C10 CONECT O12 2 C11 C13 CONECT O16 1 C15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C14 CONECT O1 2 C15 H21 CONECT H22 1 N1 CONECT H23 1 N1 CONECT H21 1 O1 END HET 3V3 41 HETNAM 3V3 1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid FORMUL 3V3 C11 H23 N1 O6 RESIDUE 3V4 26 CONECT C10 4 C7 H1 H2 H3 CONECT C7 4 C10 C9 C6 C5 CONECT C9 4 C7 H4 H5 H6 CONECT C6 4 C7 C1 C5 H7 CONECT C1 4 C6 C2 H8 H9 CONECT C5 4 C7 C6 C4 H10 CONECT C4 4 C5 C3 H11 H12 CONECT C3 3 C4 C2 H13 CONECT C2 3 C1 C3 C8 CONECT C8 4 C2 H16 H17 H18 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C6 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C5 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C3 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C8 END HET 3V4 26 HETSYN 3V4 (1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene HETNAM 3V4 (+)-3-carene FORMUL 3V4 C10 H16 RESIDUE 3V6 46 CONECT CLI 1 CAT CONECT CAT 4 CLI CLJ CAX H1 CONECT CLJ 1 CAT CONECT CAX 4 CAT CAC OAM CAV CONECT CAC 4 CAX H2 H3 H4 CONECT OAM 2 CAX CAO CONECT CAO 3 OAM OAE CAQ CONECT OAE 1 CAO CONECT CAQ 3 CAO CAN CAW CONECT CAN 3 CAQ OAG CAK CONECT OAG 2 CAN H5 CONECT CAK 4 CAN CAS H6 H7 CONECT CAS 4 CAK CAB CAU H8 CONECT CAB 4 CAS H9 H10 H11 CONECT CAU 4 CAS OAH CAW H12 CONECT OAH 2 CAU H13 CONECT CAW 4 CAQ CAU CAV H14 CONECT CAV 4 CAX CAW NAL H15 CONECT NAL 3 CAV C H16 CONECT C 3 NAL O CA CONECT O 1 C CONECT CA 4 C CB N H17 CONECT CB 4 CA H18 H19 H20 CONECT N 3 CA H21 H22 CONECT H1 1 CAT CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAC CONECT H5 1 OAG CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAS CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAU CONECT H13 1 OAH CONECT H14 1 CAW CONECT H15 1 CAV CONECT H16 1 NAL CONECT H17 1 CA CONECT H18 1 CB CONECT H19 1 CB CONECT H20 1 CB CONECT H21 1 N CONECT H22 1 N END HET 3V6 46 HETNAM 3V6 Bactobolin A FORMUL 3V6 C15 H22 Cl2 N2 O5 RESIDUE 3V7 22 CONECT C11 3 C12 N3 C36 CONECT C12 3 C11 N1 H13 CONECT O1 2 C7 H1 CONECT C7 4 O1 C8 H6 H5 CONECT C8 4 C7 C9 H7 H8 CONECT C9 4 C8 N1 H10 H9 CONECT N1 3 C12 C9 N2 CONECT N2 2 N1 N3 CONECT N3 2 C11 N2 CONECT O8 2 C36 H2 CONECT C36 4 C11 O8 H44 H45 CONECT H13 1 C12 CONECT H6 1 C7 CONECT H5 1 C7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H10 1 C9 CONECT H9 1 C9 CONECT H44 1 C36 CONECT H45 1 C36 CONECT H2 1 O8 CONECT H1 1 O1 END HET 3V7 22 HETNAM 3V7 3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]propan-1-ol FORMUL 3V7 C6 H11 N3 O2 RESIDUE 3V8 32 CONECT C18 4 C17 C19 H21 H20 CONECT C17 4 C18 C16 N4 H19 CONECT C16 3 C17 O5 OXT CONECT C19 4 C18 C20 N5 H22 CONECT C20 4 C19 N4 H24 H23 CONECT C11 4 C12 C10 H11 H10 CONECT C12 4 C11 C31 H13 H12 CONECT C10 3 C11 O3 O1 CONECT O3 1 C10 CONECT O5 1 C16 CONECT N4 3 C17 C20 H2 CONECT N5 3 C19 C30 N9 CONECT C30 3 N5 C31 H42 CONECT C31 3 C12 C30 N8 CONECT N8 2 C31 N9 CONECT N9 2 N5 N8 CONECT H21 1 C18 CONECT H20 1 C18 CONECT H19 1 C17 CONECT H22 1 C19 CONECT H24 1 C20 CONECT H23 1 C20 CONECT H11 1 C11 CONECT H10 1 C11 CONECT H13 1 C12 CONECT H12 1 C12 CONECT H42 1 C30 CONECT OXT 2 C16 HXT CONECT HXT 1 OXT CONECT H2 1 N4 CONECT O1 2 C10 H1 CONECT H1 1 O1 END HET 3V8 32 HETNAM 3V8 (4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-pro HETNAM 2 3V8 line FORMUL 3V8 C10 H14 N4 O4 RESIDUE 3VB 18 CONECT O6 2 C11 H1 CONECT C11 4 O6 C13 H2 H3 CONECT C13 4 C11 O7 C14 H4 CONECT O7 2 C13 H5 CONECT C14 4 C13 O8 C15 H6 CONECT O8 2 C14 H7 CONECT C15 4 C14 OAA H8 H9 CONECT OAA 2 C15 H10 CONECT H1 1 O6 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C13 CONECT H5 1 O7 CONECT H6 1 C14 CONECT H7 1 O8 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 OAA END HET 3VB 18 HETSYN 3VB L-TREITOL HETNAM 3VB (2R,3R)-butane-1,2,3,4-tetrol FORMUL 3VB C4 H10 O4 RESIDUE 3VC 45 CONECT C19 3 N5 C20 C18 CONECT N5 2 C19 C21 CONECT C21 3 N5 N6 H2 CONECT N6 3 C21 C20 H161 CONECT C20 3 C19 N6 N4 CONECT N4 2 C20 C17 CONECT C17 3 N4 N3 H4 CONECT N3 2 C17 C18 CONECT C18 3 C19 N3 N7 CONECT N7 3 C18 C10 H5 CONECT C10 4 N7 C11 C1 H6 CONECT C11 4 C10 H7 H8 H9 CONECT C1 3 C10 C5 C2 CONECT C5 3 C1 C4 H10 CONECT C4 3 C5 C9 C3 CONECT C9 3 C4 C8 H11 CONECT C8 3 C9 C7 H12 CONECT C7 3 C8 F1 C6 CONECT F1 1 C7 CONECT C6 3 C7 C3 H13 CONECT C3 3 C4 C6 N1 CONECT N1 2 C3 C2 CONECT C2 3 C1 N1 C12 CONECT C12 3 C2 C13 N2 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 H16 CONECT C16 3 C15 N2 H17 CONECT N2 2 C12 C16 CONECT H2 1 C21 CONECT H4 1 C17 CONECT H5 1 N7 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C5 CONECT H11 1 C9 CONECT H12 1 C8 CONECT H13 1 C6 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H161 1 N6 END HET 3VC 45 HETNAM 3VC N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl HETNAM 2 3VC }-9H-purin-6-amine FORMUL 3VC C21 H16 F1 N7 RESIDUE 3VD 46 CONECT C18 3 N21 C19 C17 CONECT N21 2 C18 C22 CONECT C22 3 N21 N23 H2 CONECT N23 3 C22 C19 H1 CONECT C19 3 C18 N23 N20 CONECT N20 2 C19 C15 CONECT C15 3 N20 N16 H4 CONECT N16 2 C15 C17 CONECT C17 3 C18 N16 N13 CONECT N13 3 C17 C12 H5 CONECT C12 4 N13 C30 C7 H6 CONECT C30 4 C12 H7 H8 H9 CONECT C7 3 C12 C6 C2 CONECT C6 3 C7 C5 H10 CONECT C5 3 C6 C11 C4 CONECT C11 3 C5 C10 H11 CONECT C10 3 C11 C9 H12 CONECT C9 3 C10 C8 H13 CONECT C8 3 C9 CL1 C4 CONECT CL1 1 C8 CONECT C4 3 C5 C8 N3 CONECT N3 2 C4 C2 CONECT C2 3 C7 N3 C1 CONECT C1 3 C2 C24 C28 CONECT C24 3 C1 C25 H14 CONECT C25 3 C24 F1 C26 CONECT F1 1 C25 CONECT C26 3 C25 C27 H15 CONECT C27 3 C26 C28 H16 CONECT C28 3 C1 C27 H17 CONECT H2 1 C22 CONECT H4 1 C15 CONECT H5 1 N13 CONECT H6 1 C12 CONECT H7 1 C30 CONECT H8 1 C30 CONECT H9 1 C30 CONECT H10 1 C6 CONECT H11 1 C11 CONECT H12 1 C10 CONECT H13 1 C9 CONECT H14 1 C24 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H1 1 N23 END HET 3VD 46 HETNAM 3VD N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]eth HETNAM 2 3VD yl}-9H-purin-6-amine FORMUL 3VD C22 H16 Cl1 F1 N6 RESIDUE 3VE 48 CONECT C30 4 C29 H1 H2 H3 CONECT C29 3 C30 N28 C11 CONECT N28 2 C29 C27 CONECT C27 3 N28 C26 H4 CONECT C26 3 C27 C25 H5 CONECT C25 3 C26 C11 H6 CONECT C11 3 C29 C25 C2 CONECT C2 3 C11 N3 C1 CONECT N3 2 C2 C6 CONECT C6 3 N3 C7 C5 CONECT C7 3 C6 CL1 C8 CONECT CL1 1 C7 CONECT C8 3 C7 C9 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C5 H9 CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 C1 H10 CONECT C1 3 C2 C4 C13 CONECT C13 4 C1 C15 N14 H11 CONECT C15 4 C13 H12 H13 H14 CONECT N14 3 C13 C16 H15 CONECT C16 3 N14 C21 N19 CONECT C21 3 C16 N22 C20 CONECT N22 2 C21 C23 CONECT C23 3 N22 N24 H17 CONECT N24 3 C23 C20 H18 CONECT C20 3 C21 N24 N17 CONECT N17 2 C20 C18 CONECT C18 3 N17 N19 H19 CONECT N19 2 C16 C18 CONECT H1 1 C30 CONECT H2 1 C30 CONECT H3 1 C30 CONECT H4 1 C27 CONECT H5 1 C26 CONECT H6 1 C25 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C4 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 N14 CONECT H17 1 C23 CONECT H18 1 N24 CONECT H19 1 C18 END HET 3VE 48 HETNAM 3VE N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3- HETNAM 2 3VE yl]ethyl}-9H-purin-6-amine FORMUL 3VE C22 H18 Cl1 N7 RESIDUE 3VF 53 CONECT C1 3 C2 N6 C7 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 N4 H2 CONECT C11 3 C12 C16 O21 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H3 CONECT C14 3 C13 C15 C22 CONECT C15 3 C14 C16 H4 CONECT C16 3 C11 C15 H5 CONECT C17 3 C12 C18 O19 CONECT C18 4 C17 C20 C31 C32 CONECT C20 3 C18 C23 C27 CONECT C22 3 C14 N8 O33 CONECT C23 3 C20 C24 H6 CONECT C24 3 C23 C25 CL1 CONECT C25 3 C24 C26 H7 CONECT C26 3 C25 C27 CL2 CONECT C27 3 C20 C26 H8 CONECT C30 4 O21 H9 H10 H11 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 C9 CONECT N6 2 C1 C5 CONECT C7 4 C1 N8 H12 H13 CONECT N8 3 C22 C7 H14 CONECT C9 2 C5 N10 CONECT N10 1 C9 CONECT O19 1 C17 CONECT O21 2 C11 C30 CONECT CL1 1 C24 CONECT CL2 1 C26 CONECT C31 4 C18 H17 H18 H19 CONECT C32 4 C18 H20 H21 H22 CONECT O33 1 C22 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C13 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C23 CONECT H7 1 C25 CONECT H8 1 C27 CONECT H9 1 C30 CONECT H10 1 C30 CONECT H11 1 C30 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 N8 CONECT H17 1 C31 CONECT H18 1 C31 CONECT H19 1 C31 CONECT H20 1 C32 CONECT H21 1 C32 CONECT H22 1 C32 END HET 3VF 53 HETNAM 3VF N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophe HETNAM 2 3VF nyl)-2-methylpropanoyl]-4-methoxybenzamide FORMUL 3VF C24 H20 Cl2 N4 O3 RESIDUE 3VH 86 CONECT C32 3 O5 C33 N4 CONECT O5 1 C32 CONECT C33 4 C32 H9 H10 H11 CONECT CL 1 C15 CONECT C15 3 CL C19 C14 CONECT C19 3 C15 C18 H1 CONECT C18 3 C19 C17 H2 CONECT C17 3 C18 C16 H3 CONECT C16 3 C17 C14 H4 CONECT C14 3 C15 C16 C13 CONECT C13 4 C14 C12 H5 H6 CONECT C12 4 C13 N4 C11 H7 CONECT N4 3 C32 C12 H8 CONECT C11 3 C12 O4 N5 CONECT O4 1 C11 CONECT N5 3 C11 C30 C35 CONECT C30 4 N5 C29 H12 H13 CONECT C29 4 C30 C34 H14 H15 CONECT C34 4 C29 C35 H16 H17 CONECT C35 4 N5 C34 C31 C26 CONECT C31 3 C35 O3 N3 CONECT O3 1 C31 CONECT N3 3 C31 C27 C10 CONECT C26 3 C35 C28 H18 CONECT C28 3 C26 C27 H19 CONECT C27 4 N3 C28 C24 H20 CONECT C24 4 C27 C9 H21 H22 CONECT C9 4 C24 C10 H23 H24 CONECT C10 4 N3 C9 C20 H25 CONECT C20 3 C10 O6 N2 CONECT O6 1 C20 CONECT N2 3 C20 C22 C21 CONECT C22 4 N2 C23 H26 H27 CONECT C23 4 C22 C8 H28 H29 CONECT C8 4 C23 C21 C7 H30 CONECT C21 4 N2 C8 C25 H31 CONECT C25 3 C21 O7 N1 CONECT O7 1 C25 CONECT C7 3 C8 C6 H32 CONECT C6 3 C7 C5 H33 CONECT C5 4 C6 C4 N1 H34 CONECT C4 3 C5 C3 H35 CONECT C3 3 C4 C2 H36 CONECT C2 4 C3 N1 C1 H37 CONECT N1 3 C25 C5 C2 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 H38 CONECT O1 1 C1 CONECT H9 1 C33 CONECT H10 1 C33 CONECT H11 1 C33 CONECT H1 1 C19 CONECT H2 1 C18 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C12 CONECT H8 1 N4 CONECT H12 1 C30 CONECT H13 1 C30 CONECT H14 1 C29 CONECT H15 1 C29 CONECT H16 1 C34 CONECT H17 1 C34 CONECT H18 1 C26 CONECT H19 1 C28 CONECT H20 1 C27 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C9 CONECT H24 1 C9 CONECT H25 1 C10 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C8 CONECT H31 1 C21 CONECT H32 1 C7 CONECT H33 1 C6 CONECT H34 1 C5 CONECT H35 1 C4 CONECT H36 1 C3 CONECT H37 1 C2 CONECT H38 1 O2 END HET 3VH 86 HETNAM 3VH (3aR,5aS,8S,10aS)-1-[(3S,6R,8aS)-1'-[(2S)-2-acetamido- HETNAM 2 3VH 3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2, HETNAM 3 3VH 3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbon HETNAM 4 3VH yl-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydrodipyrrolo[ HETNAM 5 3VH 3,2-b:3',1'-f]azepine-8-carboxylic acid FORMUL 3VH C35 H38 Cl1 N5 O7 RESIDUE 3VJ 54 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C12 3 C4 N20 O21 CONECT C13 3 C14 C10 H2 CONECT C14 3 C13 C15 CL1 CONECT C15 3 C14 C16 H3 CONECT C16 3 C15 C17 CL2 CONECT C17 3 C16 C10 H4 CONECT C22 4 C23 N20 H5 H6 CONECT C23 3 C22 O24 N25 CONECT C26 4 C30 N25 H7 H8 CONECT C27 4 O11 H9 H10 H11 CONECT C28 4 C8 H12 H13 H14 CONECT C29 4 C8 H15 H16 H17 CONECT C30 3 C26 N31 H18 CONECT C4 3 C3 C12 C5 CONECT C5 3 C4 C6 H19 CONECT C6 3 C1 C5 H20 CONECT C7 3 C2 C8 O9 CONECT C8 4 C28 C29 C7 C10 CONECT O9 1 C7 CONECT C10 3 C13 C17 C8 CONECT O11 2 C1 C27 CONECT CL1 1 C14 CONECT CL2 1 C16 CONECT N20 3 C12 C22 H21 CONECT O21 1 C12 CONECT O24 1 C23 CONECT N25 3 C23 C26 H22 CONECT N31 2 C30 H23 CONECT H1 1 C3 CONECT H2 1 C13 CONECT H3 1 C15 CONECT H4 1 C17 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C26 CONECT H8 1 C26 CONECT H9 1 C27 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C5 CONECT H20 1 C6 CONECT H21 1 N20 CONECT H22 1 N25 CONECT H23 1 N31 END HET 3VJ 54 HETNAM 3VJ 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z HETNAM 2 3VJ )-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide FORMUL 3VJ C22 H23 Cl2 N3 O4 RESIDUE 3VK 68 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 CL8 CONECT C3 3 C2 C4 H2 CONECT C14 4 C15 C18 N13 H3 CONECT C15 3 C14 N16 O17 CONECT C18 4 C14 C19 C20 C21 CONECT C19 4 C18 H4 H5 H6 CONECT C20 4 C18 H7 H8 H9 CONECT C21 4 C18 H10 H11 H12 CONECT C22 4 C23 N16 H13 H14 CONECT C23 3 C22 N24 O26 CONECT C25 4 C27 N24 H15 H16 CONECT C27 4 C25 C28 H17 H18 CONECT C28 4 C27 S29 H19 H20 CONECT C30 4 S29 H21 H22 H23 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H24 CONECT C6 3 C1 C5 CL7 CONECT CL7 1 C6 CONECT CL8 1 C2 CONECT C9 4 C4 C10 N11 H25 CONECT C10 3 C9 O12 N13 CONECT N11 3 C9 C33 H26 CONECT O12 1 C10 CONECT N13 3 C14 C10 H28 CONECT N16 3 C15 C22 H29 CONECT O17 1 C15 CONECT N24 3 C23 C25 H30 CONECT O26 1 C23 CONECT S29 4 C28 C30 O31 O32 CONECT O31 1 S29 CONECT O32 1 S29 CONECT C33 4 N11 C34 H31 H32 CONECT C34 4 C33 H33 H34 H35 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C14 CONECT H4 1 C19 CONECT H5 1 C19 CONECT H6 1 C19 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H23 1 C30 CONECT H24 1 C5 CONECT H25 1 C9 CONECT H26 1 N11 CONECT H28 1 N13 CONECT H29 1 N16 CONECT H30 1 N24 CONECT H31 1 C33 CONECT H32 1 C33 CONECT H33 1 C34 CONECT H34 1 C34 CONECT H35 1 C34 END HET 3VK 68 HETNAM 3VK N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3- HETNAM 2 3VK methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide FORMUL 3VK C22 H34 Cl2 N4 O5 S1 RESIDUE 3VM 67 CONECT C13 3 C5 C9 C14 CONECT C18 3 C12 N30 N32 CONECT C17 3 C10 C28 N29 CONECT C16 3 C12 C9 N31 CONECT C15 3 C6 C7 C26 CONECT C19 3 C24 N34 O35 CONECT C20 4 C22 C24 H1 H2 CONECT C21 4 C23 C24 H3 H4 CONECT C22 4 C20 C25 H5 H6 CONECT C23 4 C21 C25 H7 H8 CONECT C24 4 C19 C20 C21 H9 CONECT C11 3 C8 N29 H10 CONECT C12 3 C18 C16 C4 CONECT C27 4 C25 N33 H11 H12 CONECT C1 3 C2 C3 H13 CONECT C2 3 C1 C6 H14 CONECT C3 3 C1 C7 H15 CONECT C4 3 C12 C5 H16 CONECT C5 3 C13 C4 H17 CONECT C6 3 C15 C2 H18 CONECT C7 3 C15 C3 H19 CONECT C8 3 C11 C14 H20 CONECT C9 3 C13 C16 H21 CONECT C10 3 C17 C14 H22 CONECT C14 3 C13 C8 C10 CONECT C25 4 C22 C23 C27 H23 CONECT C26 4 C15 C28 H24 H25 CONECT C28 4 C17 C26 N34 H26 CONECT N29 2 C17 C11 CONECT N30 3 C18 N31 H27 CONECT N31 2 C16 N30 CONECT N32 3 C18 H28 H29 CONECT N33 3 C27 H30 H31 CONECT N34 3 C19 C28 H33 CONECT O35 1 C19 CONECT H1 1 C20 CONECT H2 1 C20 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C24 CONECT H10 1 C11 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C4 CONECT H17 1 C5 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H23 1 C25 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C28 CONECT H27 1 N30 CONECT H28 1 N32 CONECT H29 1 N32 CONECT H30 1 N33 CONECT H31 1 N33 CONECT H33 1 N34 END HET 3VM 67 HETNAM 3VM trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-y HETNAM 2 3VM l]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide FORMUL 3VM C28 H32 N6 O1 RESIDUE 3VO 33 CONECT C4 3 C7 C8 C5 CONECT N2 3 C11 H1 H2 CONECT C7 3 C4 C12 F1 CONECT C6 3 C13 C5 H3 CONECT C9 4 C8 C2 C10 H4 CONECT C13 3 C6 C12 F2 CONECT C8 4 C4 C9 C3 N1 CONECT O1 2 C1 C3 CONECT C1 4 O1 C2 H5 H6 CONECT C2 4 C9 C1 H7 H8 CONECT C3 4 C8 O1 H9 H10 CONECT C5 3 C4 C6 H11 CONECT C10 4 C9 S1 H12 H13 CONECT S1 2 C10 C11 CONECT C11 3 N2 S1 N1 CONECT N1 2 C8 C11 CONECT C12 3 C7 C13 H14 CONECT F1 1 C7 CONECT F2 1 C13 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C5 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C12 END HET 3VO 33 HETNAM 3VO (4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahyd HETNAM 2 3VO ropyrano[3,4-d][1,3]thiazin-2-amine FORMUL 3VO C13 H14 F2 N2 O1 S1 RESIDUE 3VP 36 CONECT C4 3 C3 C5 F2 CONECT N2 3 C13 H12 H13 CONECT C7 4 C8 C3 C11 N1 CONECT C6 3 C1 C5 F1 CONECT C9 4 O1 C10 C14 H1 CONECT C13 3 N2 S1 N1 CONECT C8 4 C7 O1 H6 H7 CONECT C1 3 C6 C2 H3 CONECT C2 3 C1 C3 H4 CONECT C3 3 C4 C7 C2 CONECT C5 3 C4 C6 H5 CONECT F1 1 C6 CONECT F2 1 C4 CONECT O1 2 C9 C8 CONECT C10 4 C9 C11 H8 H9 CONECT C11 4 C7 C10 C12 H2 CONECT C12 4 C11 S1 H10 H11 CONECT S1 2 C13 C12 CONECT N1 2 C7 C13 CONECT C14 4 C9 F3 H14 H15 CONECT F3 1 C14 CONECT H12 1 N2 CONECT H13 1 N2 CONECT H1 1 C9 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C5 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H2 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H14 1 C14 CONECT H15 1 C14 END HET 3VP 36 HETNAM 3VP (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4 HETNAM 2 3VP ,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine FORMUL 3VP C14 H15 F3 N2 O1 S1 RESIDUE 3VV 135 CONECT C10 3 C09 C11 H1 CONECT C13 4 C12 C14 H2 H3 CONECT C15 4 C14 C16 H4 H5 CONECT C17 4 C16 C18 H6 H7 CONECT C21 4 C22 S20 H8 H9 CONECT C22 4 C21 N23 H10 H11 CONECT C24 3 C26 N23 O25 CONECT C26 4 C24 C27 H12 H13 CONECT P38 4 O37 O39 O40 O41 CONECT P42 4 O41 O43 O44 O45 CONECT P54 4 O53 O55 O56 O57 CONECT C01 4 C02 H14 H15 H16 CONECT C02 4 C01 C03 H17 H18 CONECT C03 4 C02 C04 H19 H20 CONECT C04 4 C03 C05 H21 H22 CONECT C05 4 C04 C06 H23 H24 CONECT C06 4 C05 C07 H25 H26 CONECT C07 4 C06 C08 H27 H28 CONECT C08 4 C07 C09 H29 H30 CONECT C09 3 C10 C08 H31 CONECT C11 4 C10 C12 H32 H33 CONECT C12 4 C13 C11 H34 H35 CONECT C14 4 C13 C15 H36 H37 CONECT C16 4 C15 C17 H38 H39 CONECT C18 3 C17 O19 S20 CONECT O19 1 C18 CONECT S20 2 C21 C18 CONECT N23 3 C22 C24 H40 CONECT O25 1 C24 CONECT C27 4 C26 N28 H41 H42 CONECT N28 3 C27 C29 H43 CONECT C29 3 N28 O30 C31 CONECT O30 1 C29 CONECT C31 4 C29 O32 C33 H44 CONECT O32 2 C31 H45 CONECT C33 4 C31 C34 C35 C36 CONECT C34 4 C33 H46 H47 H48 CONECT C35 4 C33 H49 H50 H51 CONECT C36 4 C33 O37 H52 H53 CONECT O37 2 P38 C36 CONECT O39 2 P38 H54 CONECT O40 1 P38 CONECT O41 2 P38 P42 CONECT O43 2 P42 H55 CONECT O44 1 P42 CONECT O45 2 P42 C46 CONECT C46 4 O45 C47 H56 H57 CONECT C47 4 C46 O48 C52 H58 CONECT O48 2 C47 C49 CONECT C49 4 O48 C50 N58 H59 CONECT C50 4 C49 O51 C52 H60 CONECT O51 2 C50 H61 CONECT C52 4 C47 C50 O53 H62 CONECT O53 2 P54 C52 CONECT O55 2 P54 H63 CONECT O56 1 P54 CONECT O57 2 P54 H64 CONECT N58 3 C49 C59 C67 CONECT C59 3 N58 N60 H65 CONECT N60 2 C59 C61 CONECT C61 3 N60 C62 C67 CONECT C62 3 C61 N63 N64 CONECT N63 3 C62 H66 H67 CONECT N64 2 C62 C65 CONECT C65 3 N64 N66 H68 CONECT N66 2 C65 C67 CONECT C67 3 N58 C61 N66 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C01 CONECT H15 1 C01 CONECT H16 1 C01 CONECT H17 1 C02 CONECT H18 1 C02 CONECT H19 1 C03 CONECT H20 1 C03 CONECT H21 1 C04 CONECT H22 1 C04 CONECT H23 1 C05 CONECT H24 1 C05 CONECT H25 1 C06 CONECT H26 1 C06 CONECT H27 1 C07 CONECT H28 1 C07 CONECT H29 1 C08 CONECT H30 1 C08 CONECT H31 1 C09 CONECT H32 1 C11 CONECT H33 1 C11 CONECT H34 1 C12 CONECT H35 1 C12 CONECT H36 1 C14 CONECT H37 1 C14 CONECT H38 1 C16 CONECT H39 1 C16 CONECT H40 1 N23 CONECT H41 1 C27 CONECT H42 1 C27 CONECT H43 1 N28 CONECT H44 1 C31 CONECT H45 1 O32 CONECT H46 1 C34 CONECT H47 1 C34 CONECT H48 1 C34 CONECT H49 1 C35 CONECT H50 1 C35 CONECT H51 1 C35 CONECT H52 1 C36 CONECT H53 1 C36 CONECT H54 1 O39 CONECT H55 1 O43 CONECT H56 1 C46 CONECT H57 1 C46 CONECT H58 1 C47 CONECT H59 1 C49 CONECT H60 1 C50 CONECT H61 1 O51 CONECT H62 1 C52 CONECT H63 1 O55 CONECT H64 1 O57 CONECT H65 1 C59 CONECT H66 1 N63 CONECT H67 1 N63 CONECT H68 1 C65 END HET 3VV 135 HETSYN 3VV oleoyl-CoA HETNAM 3VV S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl HETNAM 2 3VV )-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9 HETNAM 3 3VV -trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6- HETNAM 4 3VV trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahepta HETNAM 5 3VV decan-17-yl} (9Z)-octadec-9-enethioate (non-preferred n HETNAM 6 3VV ame) FORMUL 3VV C39 H68 N7 O17 P3 S1 RESIDUE 3W2 55 CONECT C6 4 C1 C5 H1 H2 CONECT C9 3 C8 O10 C23 CONECT C8 4 C9 C1 H3 H4 CONECT C18 3 C19 C14 C17 CONECT C16 3 C12 C15 H5 CONECT C19 3 C18 N20 H6 CONECT C26 3 C22 N25 H7 CONECT C1 4 C6 C8 C2 O7 CONECT C2 4 C1 C3 H8 H9 CONECT C3 4 C2 N4 H10 H11 CONECT N4 3 C3 C5 C11 CONECT C5 4 C6 N4 H12 H13 CONECT O7 2 C1 C22 CONECT O10 1 C9 CONECT C11 3 N4 C12 O13 CONECT C12 3 C16 C11 C14 CONECT O13 1 C11 CONECT C14 3 C18 C12 H14 CONECT C15 3 C16 C17 H15 CONECT C17 3 C18 C15 N21 CONECT N20 3 C19 N21 H16 CONECT N21 2 C17 N20 CONECT C22 3 C26 O7 C23 CONECT C23 3 C9 C22 N24 CONECT N24 2 C23 N25 CONECT N25 3 C26 N24 C27 CONECT C27 4 N25 C28 C29 C30 CONECT C28 4 C27 H17 H18 H19 CONECT C29 4 C27 H20 H21 H22 CONECT C30 4 C27 H23 H24 H25 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C16 CONECT H6 1 C19 CONECT H7 1 C26 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 N20 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C28 CONECT H20 1 C29 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C30 CONECT H24 1 C30 CONECT H25 1 C30 END HET 3W2 55 HETNAM 3W2 2'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[pip HETNAM 2 3W2 eridine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one FORMUL 3W2 C22 H25 N5 O3 RESIDUE 3W4 65 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 2 C6 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 C10 C13 O1 CONECT C10 4 C9 N1 H101 H102 CONECT N1 3 C10 C11 C15 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C9 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N1 C14 H151 H152 CONECT O1 2 C9 HA CONECT O2 2 C3 C16 CONECT C16 3 O2 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 O3 N2 CONECT O3 1 C22 CONECT N2 3 C22 C23 HB CONECT C23 4 N2 C24 C27 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 S1 H261 H262 CONECT S1 4 C26 O4 O5 C27 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C27 4 C23 S1 H271 H272 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT HA 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HB 1 N2 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET 3W4 65 HETNAM 3W4 N-[(3R)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{ HETNAM 2 3W4 [(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phe HETNAM 3 3W4 noxy)benzamide FORMUL 3W4 C27 H30 N2 O5 S1 RESIDUE 3W5 65 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 2 C6 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 C10 C13 O1 CONECT C10 4 C9 N1 H101 H102 CONECT N1 3 C10 C11 C15 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C9 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N1 C14 H151 H152 CONECT O1 2 C9 HA CONECT O2 2 C3 C16 CONECT C16 3 O2 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 C22 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C22 3 C19 O3 N2 CONECT O3 1 C22 CONECT N2 3 C22 C23 HB CONECT C23 4 N2 C24 C27 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 S1 H261 H262 CONECT S1 4 C26 O5 O4 C27 CONECT O5 1 S1 CONECT O4 1 S1 CONECT C27 4 C23 S1 H271 H272 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT HA 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HB 1 N2 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET 3W5 65 HETNAM 3W5 N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{ HETNAM 2 3W5 [(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phe HETNAM 3 3W5 noxy)benzamide FORMUL 3W5 C27 H30 N2 O5 S1 RESIDUE 3W7 54 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 C9 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C6 N23 H4 CONECT C5 3 C8 N24 H5 CONECT C6 3 C3 C4 C9 CONECT C7 3 C1 C3 C12 CONECT C8 3 C5 C10 C13 CONECT C9 3 C2 C6 N25 CONECT C10 3 C8 C11 N26 CONECT C11 3 C10 C14 O28 CONECT C12 3 C7 N27 O29 CONECT C13 4 C8 C19 H6 H7 CONECT C14 4 C11 C19 H8 H9 CONECT C15 4 C17 C19 H10 H11 CONECT C16 4 C18 C19 H12 H13 CONECT C17 4 C15 N27 H14 H15 CONECT C18 4 C16 N27 H16 H17 CONECT C19 4 C13 C14 C15 C16 CONECT C20 4 C22 H18 H19 H20 CONECT C21 4 C22 H21 H22 H23 CONECT C22 4 C20 C21 N26 H24 CONECT N23 3 C4 N25 H25 CONECT N24 2 C5 N26 CONECT N25 2 C9 N23 CONECT N26 3 C10 C22 N24 CONECT N27 3 C12 C17 C18 CONECT O28 1 C11 CONECT O29 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C22 CONECT H25 1 N23 END HET 3W7 54 HETNAM 3W7 1'-(2H-indazol-5-ylcarbonyl)-1-(propan-2-yl)-1,4-dihydr HETNAM 2 3W7 ospiro[indazole-5,4'-piperidin]-7(6H)-one FORMUL 3W7 C22 H25 N5 O2 RESIDUE 3W9 28 CONECT C13 3 O01 C12 H1 CONECT O01 1 C13 CONECT C12 3 C13 C10 C11 CONECT C10 3 C12 C08 H2 CONECT C08 3 C10 C05 H3 CONECT C05 3 C08 C09 N02 CONECT C09 3 C05 C11 H4 CONECT C11 3 C12 C09 H5 CONECT N02 3 C05 C04 C03 CONECT C04 4 N02 C07 H6 H7 CONECT C07 4 C04 H8 H9 H10 CONECT C03 4 N02 C06 H11 H12 CONECT C06 4 C03 H13 H14 H15 CONECT H1 1 C13 CONECT H2 1 C10 CONECT H3 1 C08 CONECT H4 1 C09 CONECT H5 1 C11 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C07 CONECT H9 1 C07 CONECT H10 1 C07 CONECT H11 1 C03 CONECT H12 1 C03 CONECT H13 1 C06 CONECT H14 1 C06 CONECT H15 1 C06 END HET 3W9 28 HETNAM 3W9 4-(diethylamino)benzaldehyde FORMUL 3W9 C11 H15 N1 O1 RESIDUE 3WA 18 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 N6 N5 CONECT C3 3 C1 C7 O8 CONECT N6 2 C2 C12 CONECT C7 3 C3 C11 H1 CONECT C11 3 C7 N5 H2 CONECT C12 3 N6 N9 H3 CONECT C4 3 C1 N9 N10 CONECT N5 3 C2 C11 H4 CONECT O8 1 C3 CONECT N9 2 C12 C4 CONECT N10 3 C4 H5 H6 CONECT H1 1 C7 CONECT H2 1 C11 CONECT H3 1 C12 CONECT H4 1 N5 CONECT H5 1 N10 CONECT H6 1 N10 END HET 3WA 18 HETNAM 3WA 4-aminopyrido[2,3-d]pyrimidin-5(8H)-one FORMUL 3WA C7 H6 N4 O1 RESIDUE 3WC 34 CONECT C4 3 C5 C11 H4 CONECT C5 3 C4 C6 C2 CONECT C6 4 C5 H61C H62C H63C CONECT C8 4 C10 N10 H81C H82C CONECT C10 4 C8 N12 H101 H102 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C15 H131 H132 CONECT C15 4 C13 N10 H151 H152 CONECT C11 3 C4 N10 N11 CONECT C20 3 C2 C28 H20 CONECT C22 3 C24 N11 C2 CONECT N10 3 C8 C15 C11 CONECT C24 3 C22 C26 H24 CONECT C26 3 C24 C28 H26 CONECT N11 2 C11 C22 CONECT C2 3 C5 C20 C22 CONECT C28 3 C20 C26 H28 CONECT H4 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H24 1 C24 CONECT H26 1 C26 END HET 3WC 34 HETNAM 3WC 4-METHYL-2-(PIPERAZIN-1-YL) QUINOLINE FORMUL 3WC C14 H17 N3 RESIDUE 3WD 114 CONECT N5 3 C26 H45 H46 CONECT C26 4 N5 C15 C27 C28 CONECT C15 3 C26 O6 N4 CONECT O6 1 C15 CONECT C27 4 C26 H48 H49 H50 CONECT C28 4 C26 H51 H52 H53 CONECT N4 3 C15 C14 H19 CONECT C14 4 N4 C13 C20 H18 CONECT C13 3 C14 O5 N3 CONECT O5 1 C13 CONECT C20 4 C14 C21 C22 H29 CONECT C21 4 C20 H30 H31 H32 CONECT C22 4 C20 H33 H34 H35 CONECT N3 3 C13 C12 C23 CONECT C11 4 C12 C10 O3 H16 CONECT C16 4 C12 C17 C19 H20 CONECT C12 4 N3 C11 C16 H17 CONECT C10 4 C11 C5 H14 H15 CONECT C5 3 C10 O4 N1 CONECT O3 2 C11 C24 CONECT O4 1 C5 CONECT C17 4 C16 C18 H21 H22 CONECT C18 4 C17 H23 H24 H25 CONECT C19 4 C16 H26 H27 H28 CONECT C23 4 N3 H36 H37 H38 CONECT C24 4 O3 H39 H40 H41 CONECT C3 4 C2 C4 H7 H8 CONECT C9 4 C7 H11 H12 H13 CONECT C7 4 C9 C8 C6 H9 CONECT C25 4 O1 H42 H43 H44 CONECT C8 3 C7 O2 N2 CONECT N1 3 C5 C1 C4 CONECT C1 4 N1 C2 C6 H6 CONECT C2 4 C3 C1 H2 H3 CONECT C4 4 C3 N1 H4 H5 CONECT C6 4 C7 C1 O1 H1 CONECT O1 2 C25 C6 CONECT O2 1 C8 CONECT N6 2 C32 C39 CONECT N2 3 C8 C29 H10 CONECT C29 4 N2 C30 C32 H54 CONECT C30 4 C29 C31 H55 H56 CONECT C31 3 C30 C33 C37 CONECT C32 3 N6 C29 S1 CONECT C33 3 C31 C34 H57 CONECT C34 3 C33 C35 H58 CONECT C35 3 C34 C36 H59 CONECT C36 3 C35 C37 H60 CONECT C37 3 C31 C36 H61 CONECT S1 2 C32 C38 CONECT C38 3 S1 C39 H62 CONECT C39 3 N6 C38 H63 CONECT H45 1 N5 CONECT H46 1 N5 CONECT H48 1 C27 CONECT H49 1 C27 CONECT H50 1 C27 CONECT H51 1 C28 CONECT H52 1 C28 CONECT H53 1 C28 CONECT H19 1 N4 CONECT H18 1 C14 CONECT H29 1 C20 CONECT H30 1 C21 CONECT H31 1 C21 CONECT H32 1 C21 CONECT H33 1 C22 CONECT H34 1 C22 CONECT H35 1 C22 CONECT H16 1 C11 CONECT H20 1 C16 CONECT H17 1 C12 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C19 CONECT H27 1 C19 CONECT H28 1 C19 CONECT H36 1 C23 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 C24 CONECT H40 1 C24 CONECT H41 1 C24 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H9 1 C7 CONECT H42 1 C25 CONECT H43 1 C25 CONECT H44 1 C25 CONECT H6 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H1 1 C6 CONECT H10 1 N2 CONECT H54 1 C29 CONECT H55 1 C30 CONECT H56 1 C30 CONECT H57 1 C33 CONECT H58 1 C34 CONECT H59 1 C35 CONECT H60 1 C36 CONECT H61 1 C37 CONECT H62 1 C38 CONECT H63 1 C39 END HET 3WD 114 HETNAM 3WD 2-methyl-L-alanyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1 HETNAM 2 3WD R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3 HETNAM 3 3WD -thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-met HETNAM 4 3WD hyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide FORMUL 3WD C39 H62 N6 O6 S1 RESIDUE 3WE 36 CONECT BR1 1 C7 CONECT C7 3 BR1 C8 C4 CONECT C8 3 C7 N14 C11 CONECT N14 3 C8 C5 C20 CONECT C5 3 N14 C4 C6 CONECT C4 3 C7 C5 C3 CONECT C3 3 C4 C2 H1 CONECT C6 3 C5 C1 H2 CONECT C1 3 C6 C2 H3 CONECT C2 3 C3 C1 H4 CONECT C20 4 N14 N19 C16 H5 CONECT N19 3 C20 C18 H6 CONECT C18 3 N19 N22 N17 CONECT N22 2 C18 H9 CONECT N17 3 C18 C16 H12 CONECT C16 4 C20 N17 C10 N12 CONECT C10 4 C16 C23 H14 H15 CONECT C23 4 C10 C13 H16 H17 CONECT C13 4 C23 N12 H18 H19 CONECT N12 3 C16 C13 C11 CONECT C11 3 C8 N12 O21 CONECT O21 1 C11 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C20 CONECT H6 1 N19 CONECT H9 1 N22 CONECT H12 1 N17 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C13 CONECT H19 1 C13 END HET 3WE 36 HETNAM 3WE (2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4 HETNAM 2 3WE H,8H-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a HETNAM 3 3WE ]indol-8-one FORMUL 3WE C15 H14 Br1 N5 O1 RESIDUE 3WM 120 CONECT CBF 4 CBE H1 H2 H3 CONECT CBE 4 CBF CBD H4 H5 CONECT CBD 4 CBE CBC H6 H7 CONECT CBC 4 CBD CBB H8 H9 CONECT CBB 4 CBC CBA H10 H11 CONECT CBA 4 CBB CAZ H12 H13 CONECT CAZ 4 CBA CAY H14 H15 CONECT CAY 4 CAZ CAX H16 H17 CONECT CAX 4 CAY CAW H18 H19 CONECT CAW 3 CAX CAV H20 CONECT CAV 3 CAW CAU H21 CONECT CAU 4 CAV CAT H22 H23 CONECT CAT 4 CAU CAS H24 H25 CONECT CAS 4 CAT CAR H26 H27 CONECT CAR 4 CAS CAQ H28 H29 CONECT CAQ 4 CAR CAP H30 H31 CONECT CAP 4 CAQ CAO H32 H33 CONECT CAO 4 CAP OAD OAN H34 CONECT OAD 2 CAO H35 CONECT OAN 2 CAO CAM CONECT CAM 4 OAN CAL CBI H36 CONECT CAL 4 CAM OAK H37 H38 CONECT OAK 2 CAL H39 CONECT CBI 4 CAM OBJ H40 H41 CONECT OBJ 2 CBI CBK CONECT CBK 4 OBJ OCC CBL H42 CONECT OCC 2 CBK H43 CONECT CBL 4 CBK CBM H44 H45 CONECT CBM 4 CBL CBN H46 H47 CONECT CBN 4 CBM CBO H48 H49 CONECT CBO 4 CBN CBP H50 H51 CONECT CBP 4 CBO CBQ H52 H53 CONECT CBQ 4 CBP CBR H54 H55 CONECT CBR 3 CBQ CBS H56 CONECT CBS 3 CBR CBT H57 CONECT CBT 4 CBS CBU H58 H59 CONECT CBU 4 CBT CBV H60 H61 CONECT CBV 4 CBU CBW H62 H63 CONECT CBW 4 CBV CBX H64 H65 CONECT CBX 4 CBW CBY H66 H67 CONECT CBY 4 CBX CBZ H68 H69 CONECT CBZ 4 CBY CCA H70 H71 CONECT CCA 4 CBZ CCB H72 H73 CONECT CCB 4 CCA H74 H75 H76 CONECT H1 1 CBF CONECT H2 1 CBF CONECT H3 1 CBF CONECT H4 1 CBE CONECT H5 1 CBE CONECT H6 1 CBD CONECT H7 1 CBD CONECT H8 1 CBC CONECT H9 1 CBC CONECT H10 1 CBB CONECT H11 1 CBB CONECT H12 1 CBA CONECT H13 1 CBA CONECT H14 1 CAZ CONECT H15 1 CAZ CONECT H16 1 CAY CONECT H17 1 CAY CONECT H18 1 CAX CONECT H19 1 CAX CONECT H20 1 CAW CONECT H21 1 CAV CONECT H22 1 CAU CONECT H23 1 CAU CONECT H24 1 CAT CONECT H25 1 CAT CONECT H26 1 CAS CONECT H27 1 CAS CONECT H28 1 CAR CONECT H29 1 CAR CONECT H30 1 CAQ CONECT H31 1 CAQ CONECT H32 1 CAP CONECT H33 1 CAP CONECT H34 1 CAO CONECT H35 1 OAD CONECT H36 1 CAM CONECT H37 1 CAL CONECT H38 1 CAL CONECT H39 1 OAK CONECT H40 1 CBI CONECT H41 1 CBI CONECT H42 1 CBK CONECT H43 1 OCC CONECT H44 1 CBL CONECT H45 1 CBL CONECT H46 1 CBM CONECT H47 1 CBM CONECT H48 1 CBN CONECT H49 1 CBN CONECT H50 1 CBO CONECT H51 1 CBO CONECT H52 1 CBP CONECT H53 1 CBP CONECT H54 1 CBQ CONECT H55 1 CBQ CONECT H56 1 CBR CONECT H57 1 CBS CONECT H58 1 CBT CONECT H59 1 CBT CONECT H60 1 CBU CONECT H61 1 CBU CONECT H62 1 CBV CONECT H63 1 CBV CONECT H64 1 CBW CONECT H65 1 CBW CONECT H66 1 CBX CONECT H67 1 CBX CONECT H68 1 CBY CONECT H69 1 CBY CONECT H70 1 CBZ CONECT H71 1 CBZ CONECT H72 1 CCA CONECT H73 1 CCA CONECT H74 1 CCB CONECT H75 1 CCB CONECT H76 1 CCB END HET 3WM 120 HETNAM 3WM (1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]b HETNAM 2 3WM is(oxy)}bisoctadec-8-en-1-ol FORMUL 3WM C39 H76 O5 RESIDUE 3WN 30 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 N3 H3 CONECT C8 3 N7 N9 H4 CONECT C10 3 C5 N9 N12 CONECT C13 3 C14 N12 C18 CONECT C14 3 C13 C17 H5 CONECT C15 3 C16 C17 H6 CONECT C16 3 C15 C18 H7 CONECT N3 3 C2 C6 H2 CONECT C4 3 C1 C5 O11 CONECT C5 3 C10 C4 C6 CONECT C6 3 N3 C5 N7 CONECT N7 2 C8 C6 CONECT N9 2 C8 C10 CONECT O11 1 C4 CONECT N12 3 C10 C13 H8 CONECT C17 3 C14 C15 N19 CONECT C18 3 C13 C16 H9 CONECT N19 3 C17 H10 H11 CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 C8 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 N12 CONECT H9 1 C18 CONECT H10 1 N19 CONECT H11 1 N19 CONECT H2 1 N3 END HET 3WN 30 HETNAM 3WN 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(8H)-on HETNAM 2 3WN e FORMUL 3WN C13 H11 N5 O1 RESIDUE 3WO 30 CONECT C1 4 C2 C4 H1 H2 CONECT C2 3 C1 N3 H3 CONECT C8 3 N7 N9 H4 CONECT C10 3 C5 N9 N12 CONECT C13 3 C14 N12 C18 CONECT C14 3 C13 C17 H5 CONECT C15 3 C16 C17 H6 CONECT C16 3 C15 C18 H7 CONECT N3 2 C2 C6 CONECT C4 3 C1 C5 O11 CONECT C5 3 C10 C4 C6 CONECT C6 3 N3 C5 N7 CONECT N7 2 C8 C6 CONECT N9 2 C8 C10 CONECT O11 1 C4 CONECT N12 3 C10 C13 H8 CONECT C17 3 C14 C15 N19 CONECT C18 3 C13 C16 H9 CONECT N19 3 C17 H10 H11 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C8 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 N12 CONECT H9 1 C18 CONECT H10 1 N19 CONECT H11 1 N19 END HET 3WO 30 HETNAM 3WO 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-on HETNAM 2 3WO e FORMUL 3WO C13 H11 N5 O1 RESIDUE 3WP 28 CONECT C4 4 C3 S1 H6 H7 CONECT N2 3 C5 H9 H8 CONECT C7 3 C6 C8 H10 CONECT C6 3 C7 C2 C11 CONECT C9 3 C8 C10 F2 CONECT C8 3 C7 C9 H11 CONECT C1 4 C2 H3 H2 H1 CONECT C2 4 C6 C1 C3 N1 CONECT C3 4 C4 C2 H5 H4 CONECT S1 2 C4 C5 CONECT C5 3 N2 S1 N1 CONECT N1 2 C2 C5 CONECT C10 3 C9 C11 H12 CONECT C11 3 C6 C10 F1 CONECT F1 1 C11 CONECT F2 1 C9 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H9 1 N2 CONECT H8 1 N2 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H3 1 C1 CONECT H2 1 C1 CONECT H1 1 C1 CONECT H5 1 C3 CONECT H4 1 C3 CONECT H12 1 C10 END HET 3WP 28 HETNAM 3WP (4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3 HETNAM 2 3WP -thiazin-2-amine FORMUL 3WP C11 H12 F2 N2 S1 RESIDUE 3WQ 47 CONECT CAA 4 CAO H1 H2 H3 CONECT CAO 4 CAA CAP H4 H5 CONECT CAP 4 CAO OAQ H6 H7 CONECT OAQ 2 CAP CAS CONECT CAS 3 OAQ CAN CAK CONECT CAN 3 CAS CAX H8 CONECT CAX 3 CAN NAY CAV CONECT CAK 3 CAS CAL H9 CONECT CAL 3 CAK NAY H10 CONECT NAY 3 CAX CAL CAU CONECT CAU 3 NAY CAR CAM CONECT CAR 3 CAU OAD CAB CONECT OAD 1 CAR CONECT CAB 4 CAR H11 H12 H13 CONECT CAM 3 CAU CAV H14 CONECT CAV 3 CAX CAM CAT CONECT CAT 3 CAV CAI CAW CONECT CAI 3 CAT CAG H15 CONECT CAG 3 CAI CAH H16 CONECT CAH 3 CAG CAJ H17 CONECT CAJ 3 CAH CAW H18 CONECT CAW 3 CAT CAJ SAZ CONECT SAZ 4 CAW OAE OAF CAC CONECT OAE 1 SAZ CONECT OAF 1 SAZ CONECT CAC 4 SAZ H19 H20 H21 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAN CONECT H9 1 CAK CONECT H10 1 CAL CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAB CONECT H14 1 CAM CONECT H15 1 CAI CONECT H16 1 CAG CONECT H17 1 CAH CONECT H18 1 CAJ CONECT H19 1 CAC CONECT H20 1 CAC CONECT H21 1 CAC END HET 3WQ 47 HETNAM 3WQ 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl HETNAM 2 3WQ }ethanone FORMUL 3WQ C20 H21 N1 O4 S1 RESIDUE 3WR 47 CONECT C1 3 C3 N2 N4 CONECT C3 3 C1 C7 C8 CONECT C7 3 C3 C12 O13 CONECT C8 3 C3 N14 N15 CONECT C9 3 N4 N14 H1 CONECT C10 3 C16 C5 H2 CONECT C11 3 C5 C17 H3 CONECT C12 3 C7 C6 H4 CONECT C16 3 C10 C18 H5 CONECT C20 3 N19 N21 O22 CONECT C24 3 C23 C26 H6 CONECT C27 3 C25 C29 H7 CONECT C30 4 C26 F31 F32 F33 CONECT N2 3 C1 C5 C6 CONECT N4 2 C1 C9 CONECT C5 3 C10 C11 N2 CONECT C6 3 C12 N2 H8 CONECT O13 1 C7 CONECT N14 2 C8 C9 CONECT N15 3 C8 H9 H10 CONECT C17 3 C11 C18 H11 CONECT C18 3 C16 C17 N19 CONECT N19 3 C20 C18 H12 CONECT N21 3 C20 C23 H13 CONECT O22 1 C20 CONECT C23 3 C24 N21 C25 CONECT C25 3 C27 C23 F28 CONECT C26 3 C24 C30 C29 CONECT F28 1 C25 CONECT C29 3 C27 C26 H14 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT H1 1 C9 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C12 CONECT H5 1 C16 CONECT H6 1 C24 CONECT H7 1 C27 CONECT H8 1 C6 CONECT H9 1 N15 CONECT H10 1 N15 CONECT H11 1 C17 CONECT H12 1 N19 CONECT H13 1 N21 CONECT H14 1 C29 END HET 3WR 47 HETNAM 3WR 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl)phen HETNAM 2 3WR yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea FORMUL 3WR C21 H14 F4 N6 O2 RESIDUE 3WS 19 CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT C37 4 CA H7 H8 H9 CONECT CA 4 CB C C37 N CONECT N 3 CA C38 H CONECT O 1 C CONECT C38 4 N H55 H56 H57 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H7 1 C37 CONECT H8 1 C37 CONECT H9 1 C37 CONECT H 1 N CONECT H55 1 C38 CONECT H56 1 C38 CONECT H57 1 C38 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 3WS 19 HETNAM 3WS N,2-dimethyl-L-alanine FORMUL 3WS C5 H11 N1 O2 RESIDUE 3WT 35 CONECT N3 3 C19 C25 H1 CONECT C20 4 C19 C26 O5 H23 CONECT C21 4 C19 C23 C22 H24 CONECT C19 4 N3 C20 C21 H29 CONECT C26 4 C20 C27 H30 H31 CONECT C27 3 C26 O6 OXT CONECT O5 2 C20 C28 CONECT O6 1 C27 CONECT C23 4 C21 C24 H40 H41 CONECT C24 4 C23 H42 H43 H44 CONECT C22 4 C21 H45 H46 H47 CONECT C25 4 N3 H49 H50 H51 CONECT C28 4 O5 H52 H53 H54 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H29 1 C19 CONECT H30 1 C26 CONECT H31 1 C26 CONECT H40 1 C23 CONECT H41 1 C23 CONECT H42 1 C24 CONECT H43 1 C24 CONECT H44 1 C24 CONECT H45 1 C22 CONECT H46 1 C22 CONECT H47 1 C22 CONECT H49 1 C25 CONECT H50 1 C25 CONECT H51 1 C25 CONECT H52 1 C28 CONECT H53 1 C28 CONECT H54 1 C28 CONECT H1 1 N3 CONECT OXT 2 C27 H2 CONECT H2 1 OXT END HET 3WT 35 HETNAM 3WT (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic HETNAM 2 3WT acid FORMUL 3WT C10 H21 N1 O3 RESIDUE 3WU 30 CONECT C4 4 C3 C1 H13 H14 CONECT C7 4 C6 H16 H17 H18 CONECT C6 4 C7 C8 C5 H19 CONECT C9 4 O1 H20 H21 H22 CONECT C8 3 C6 O2 OXT CONECT N1 3 C2 C1 H2 CONECT C2 4 N1 C3 C5 H32 CONECT C3 4 C4 C2 H33 H34 CONECT C1 4 C4 N1 H35 H36 CONECT C5 4 C6 C2 O1 H37 CONECT O1 2 C9 C5 CONECT O2 1 C8 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H19 1 C6 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C9 CONECT H32 1 C2 CONECT H33 1 C3 CONECT H34 1 C3 CONECT H35 1 C1 CONECT H36 1 C1 CONECT H37 1 C5 CONECT OXT 2 C8 HXT CONECT HXT 1 OXT CONECT H2 1 N1 END HET 3WU 30 HETNAM 3WU (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]prop HETNAM 2 3WU anoic acid FORMUL 3WU C9 H17 N1 O3 RESIDUE 3WV 114 CONECT C36 4 C34 H1 H2 H3 CONECT C35 3 C34 O8 N4 CONECT C37 4 C34 H7 H8 H9 CONECT C34 4 C36 C35 C37 N5 CONECT N5 3 C34 C38 H25 CONECT O8 1 C35 CONECT C38 4 N5 H55 H56 H57 CONECT N4 3 C35 C30 H39 CONECT C30 4 N4 C29 C31 H38 CONECT C29 3 C30 O7 N3 CONECT O7 1 C29 CONECT C31 4 C30 C33 C32 H48 CONECT C33 4 C31 H4 H5 H6 CONECT C32 4 C31 H10 H11 H12 CONECT N3 3 C29 C19 C25 CONECT C20 4 C19 C26 O5 H23 CONECT C21 4 C19 C23 C22 H24 CONECT C19 4 N3 C20 C21 H29 CONECT C26 4 C20 C27 H30 H31 CONECT C27 3 C26 O6 N1 CONECT O5 2 C20 C28 CONECT O6 1 C27 CONECT C23 4 C21 C24 H40 H41 CONECT C24 4 C23 H42 H43 H44 CONECT C22 4 C21 H45 H46 H47 CONECT C25 4 N3 H49 H50 H51 CONECT C28 4 O5 H52 H53 H54 CONECT C4 4 C3 C1 H13 H14 CONECT C7 4 C6 H16 H17 H18 CONECT C6 4 C7 C8 C5 H19 CONECT C9 4 O1 H20 H21 H22 CONECT C8 3 C6 O2 N2 CONECT N1 3 C27 C2 C1 CONECT C2 4 N1 C3 C5 H32 CONECT C3 4 C4 C2 H33 H34 CONECT C1 4 C4 N1 H35 H36 CONECT C5 4 C6 C2 O1 H37 CONECT O1 2 C9 C5 CONECT O2 1 C8 CONECT N2 3 C8 C10 H15 CONECT C10 4 N2 C11 C12 H58 CONECT C11 3 C10 O4 O3 CONECT O4 1 C11 CONECT C12 4 C10 C13 H59 H60 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H27 CONECT C14 3 C13 C15 H61 CONECT C17 3 C18 C16 H63 CONECT C15 3 C14 C16 H62 CONECT C16 3 C17 C15 H28 CONECT O3 2 C11 H64 CONECT H1 1 C36 CONECT H2 1 C36 CONECT H3 1 C36 CONECT H7 1 C37 CONECT H8 1 C37 CONECT H9 1 C37 CONECT H25 1 N5 CONECT H55 1 C38 CONECT H56 1 C38 CONECT H57 1 C38 CONECT H39 1 N4 CONECT H38 1 C30 CONECT H48 1 C31 CONECT H4 1 C33 CONECT H5 1 C33 CONECT H6 1 C33 CONECT H10 1 C32 CONECT H11 1 C32 CONECT H12 1 C32 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H29 1 C19 CONECT H30 1 C26 CONECT H31 1 C26 CONECT H40 1 C23 CONECT H41 1 C23 CONECT H42 1 C24 CONECT H43 1 C24 CONECT H44 1 C24 CONECT H45 1 C22 CONECT H46 1 C22 CONECT H47 1 C22 CONECT H49 1 C25 CONECT H50 1 C25 CONECT H51 1 C25 CONECT H52 1 C28 CONECT H53 1 C28 CONECT H54 1 C28 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H19 1 C6 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C9 CONECT H32 1 C2 CONECT H33 1 C3 CONECT H34 1 C3 CONECT H35 1 C1 CONECT H36 1 C1 CONECT H37 1 C5 CONECT H15 1 N2 CONECT H58 1 C10 CONECT H59 1 C12 CONECT H60 1 C12 CONECT H27 1 C18 CONECT H61 1 C14 CONECT H63 1 C17 CONECT H62 1 C15 CONECT H28 1 C16 CONECT H64 1 O3 END HET 3WV 114 HETNAM 3WV N,2-dimethyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)- HETNAM 2 3WV 3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-met HETNAM 3 3WV hyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-o HETNAM 4 3WV xoheptan-4-yl]-N-methyl-L-valinamide FORMUL 3WV C38 H63 N5 O8 RESIDUE 3WW 26 CONECT N6 2 C32 C39 CONECT N2 3 C29 H10 H2 CONECT C29 4 N2 C30 C32 H54 CONECT C30 4 C29 C31 H55 H56 CONECT C31 3 C30 C33 C37 CONECT C32 3 N6 C29 S1 CONECT C33 3 C31 C34 H57 CONECT C34 3 C33 C35 H58 CONECT C35 3 C34 C36 H59 CONECT C36 3 C35 C37 H60 CONECT C37 3 C31 C36 H61 CONECT S1 2 C32 C38 CONECT C38 3 S1 C39 H62 CONECT C39 3 N6 C38 H63 CONECT H10 1 N2 CONECT H54 1 C29 CONECT H55 1 C30 CONECT H56 1 C30 CONECT H57 1 C33 CONECT H58 1 C34 CONECT H59 1 C35 CONECT H60 1 C36 CONECT H61 1 C37 CONECT H62 1 C38 CONECT H63 1 C39 CONECT H2 1 N2 END HET 3WW 26 HETNAM 3WW (1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine FORMUL 3WW C11 H12 N2 S1 RESIDUE 3WX 20 CONECT CB 4 CA CG HB2 HB3 CONECT CA 4 CB C N C39 CONECT CG 4 CB CD HG2 HG3 CONECT C 3 CA O OXT CONECT N 3 CA CD H CONECT O 1 C CONECT C39 4 CA H55 H56 H57 CONECT CD 4 CG N HD2 HD3 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT H 1 N CONECT H55 1 C39 CONECT H56 1 C39 CONECT H57 1 C39 CONECT HD2 1 CD CONECT HD3 1 CD CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 3WX 20 HETNAM 3WX 2-methyl-L-proline FORMUL 3WX C6 H11 N1 O2 RESIDUE 3WY 115 CONECT C36 4 C35 C37 H1 H2 CONECT C35 4 C36 C34 N5 C39 CONECT C37 4 C36 C38 H6 H7 CONECT C34 3 C35 O8 N4 CONECT N5 3 C35 C38 H23 CONECT O8 1 C34 CONECT C39 4 C35 H55 H56 H57 CONECT C38 4 C37 N5 H58 H59 CONECT N4 3 C34 C30 H41 CONECT C30 4 N4 C29 C31 H40 CONECT C29 3 C30 O7 N3 CONECT O7 1 C29 CONECT C31 4 C30 C33 C32 H48 CONECT C33 4 C31 H3 H4 H5 CONECT C32 4 C31 H10 H8 H9 CONECT N3 3 C29 C5 C28 CONECT C6 4 C5 C7 O6 H17 CONECT C3 4 C5 C2 C4 H42 CONECT C5 4 N3 C6 C3 H39 CONECT C7 4 C6 C8 H15 H16 CONECT C8 3 C7 O1 N1 CONECT O6 2 C6 C27 CONECT O1 1 C8 CONECT C2 4 C3 C1 H43 H44 CONECT C1 4 C2 H45 H46 H47 CONECT C4 4 C3 H11 H12 H13 CONECT C28 4 N3 H49 H50 H51 CONECT C27 4 O6 H52 H53 H54 CONECT C10 4 C11 C9 H33 H34 CONECT C15 4 C14 H36 H37 H38 CONECT C14 4 C15 C16 C13 H35 CONECT C26 4 O5 H27 H28 H29 CONECT C16 3 C14 O2 N2 CONECT N1 3 C8 C12 C9 CONECT C12 4 N1 C11 C13 H30 CONECT C11 4 C10 C12 H31 H32 CONECT C9 4 C10 N1 H18 H19 CONECT C13 4 C14 C12 O5 H20 CONECT O5 2 C26 C13 CONECT O2 1 C16 CONECT N2 3 C16 C17 H14 CONECT C17 4 N2 C25 C18 H60 CONECT C25 3 C17 O3 O4 CONECT O3 1 C25 CONECT C18 4 C17 C19 H25 H26 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H21 CONECT C24 3 C19 C23 H63 CONECT C21 3 C20 C22 H22 CONECT C23 3 C24 C22 H62 CONECT C22 3 C21 C23 H61 CONECT O4 2 C25 H64 CONECT H1 1 C36 CONECT H2 1 C36 CONECT H6 1 C37 CONECT H7 1 C37 CONECT H23 1 N5 CONECT H55 1 C39 CONECT H56 1 C39 CONECT H57 1 C39 CONECT H58 1 C38 CONECT H59 1 C38 CONECT H41 1 N4 CONECT H40 1 C30 CONECT H48 1 C31 CONECT H3 1 C33 CONECT H4 1 C33 CONECT H5 1 C33 CONECT H10 1 C32 CONECT H8 1 C32 CONECT H9 1 C32 CONECT H17 1 C6 CONECT H42 1 C3 CONECT H39 1 C5 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H43 1 C2 CONECT H44 1 C2 CONECT H45 1 C1 CONECT H46 1 C1 CONECT H47 1 C1 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H49 1 C28 CONECT H50 1 C28 CONECT H51 1 C28 CONECT H52 1 C27 CONECT H53 1 C27 CONECT H54 1 C27 CONECT H33 1 C10 CONECT H34 1 C10 CONECT H36 1 C15 CONECT H37 1 C15 CONECT H38 1 C15 CONECT H35 1 C14 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C26 CONECT H30 1 C12 CONECT H31 1 C11 CONECT H32 1 C11 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C13 CONECT H14 1 N2 CONECT H60 1 C17 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H21 1 C20 CONECT H63 1 C24 CONECT H22 1 C21 CONECT H62 1 C23 CONECT H61 1 C22 CONECT H64 1 O4 END HET 3WY 115 HETNAM 3WY 2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[ HETNAM 2 3WY (1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl- HETNAM 3 3WY 3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxohe HETNAM 4 3WY ptan-4-yl]-N-methyl-L-valinamide FORMUL 3WY C39 H63 N5 O8 RESIDUE 3WZ 111 CONECT N5 3 C35 H25 H26 CONECT C35 4 N5 C34 C36 C37 CONECT C34 3 C35 O8 N4 CONECT O8 1 C34 CONECT C36 4 C35 H1 H2 H3 CONECT C37 4 C35 H7 H8 H9 CONECT N4 3 C34 C30 H44 CONECT C30 4 N4 C29 C31 H43 CONECT C29 3 C30 O7 N3 CONECT O7 1 C29 CONECT C31 4 C30 C33 C32 H51 CONECT C33 4 C31 H4 H5 H6 CONECT C32 4 C31 H10 H11 H12 CONECT N3 3 C29 C5 C28 CONECT C6 4 C5 C7 O6 H19 CONECT C3 4 C5 C2 C4 H45 CONECT C5 4 N3 C6 C3 H42 CONECT C7 4 C6 C8 H17 H18 CONECT C8 3 C7 O1 N1 CONECT O6 2 C6 C27 CONECT O1 1 C8 CONECT C2 4 C3 C1 H46 H47 CONECT C1 4 C2 H48 H49 H50 CONECT C4 4 C3 H13 H14 H15 CONECT C28 4 N3 H52 H53 H54 CONECT C27 4 O6 H55 H56 H57 CONECT C10 4 C11 C9 H36 H37 CONECT C15 4 C14 H39 H40 H41 CONECT C14 4 C15 C16 C13 H38 CONECT C26 4 O5 H30 H31 H32 CONECT C16 3 C14 O2 N2 CONECT N1 3 C8 C12 C9 CONECT C12 4 N1 C11 C13 H33 CONECT C11 4 C10 C12 H35 H34 CONECT C9 4 C10 N1 H20 H21 CONECT C13 4 C14 C12 O5 H22 CONECT O5 2 C26 C13 CONECT O2 1 C16 CONECT N2 3 C16 C17 H16 CONECT C17 4 N2 C25 C18 H58 CONECT C25 3 C17 O3 O4 CONECT O3 1 C25 CONECT C18 4 C17 C19 H28 H29 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H23 CONECT C24 3 C19 C23 H61 CONECT C21 3 C20 C22 H24 CONECT C23 3 C24 C22 H60 CONECT C22 3 C21 C23 H59 CONECT O4 2 C25 H62 CONECT H25 1 N5 CONECT H26 1 N5 CONECT H1 1 C36 CONECT H2 1 C36 CONECT H3 1 C36 CONECT H7 1 C37 CONECT H8 1 C37 CONECT H9 1 C37 CONECT H44 1 N4 CONECT H43 1 C30 CONECT H51 1 C31 CONECT H4 1 C33 CONECT H5 1 C33 CONECT H6 1 C33 CONECT H10 1 C32 CONECT H11 1 C32 CONECT H12 1 C32 CONECT H19 1 C6 CONECT H45 1 C3 CONECT H42 1 C5 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H46 1 C2 CONECT H47 1 C2 CONECT H48 1 C1 CONECT H49 1 C1 CONECT H50 1 C1 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H52 1 C28 CONECT H53 1 C28 CONECT H54 1 C28 CONECT H55 1 C27 CONECT H56 1 C27 CONECT H57 1 C27 CONECT H36 1 C10 CONECT H37 1 C10 CONECT H39 1 C15 CONECT H40 1 C15 CONECT H41 1 C15 CONECT H38 1 C14 CONECT H30 1 C26 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C12 CONECT H35 1 C11 CONECT H34 1 C11 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C13 CONECT H16 1 N2 CONECT H58 1 C17 CONECT H28 1 C18 CONECT H29 1 C18 CONECT H23 1 C20 CONECT H61 1 C24 CONECT H24 1 C21 CONECT H60 1 C23 CONECT H59 1 C22 CONECT H62 1 O4 END HET 3WZ 111 HETNAM 3WZ 2-methyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[ HETNAM 2 3WZ (1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl- HETNAM 3 3WZ 3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxohe HETNAM 4 3WZ ptan-4-yl]-N-methyl-L-valinamide FORMUL 3WZ C37 H61 N5 O8 RESIDUE 3X1 36 CONECT C1 3 C2 O2 O1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 4 C3 C5 H3 H4 CONECT C5 4 C4 C6 H5 H6 CONECT C6 4 C5 C7 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT O2 1 C1 CONECT O1 2 C1 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C9 4 C8 C10 H14 H15 CONECT C10 4 C9 C11 H16 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C12 4 C11 H20 H21 H22 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 O1 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C12 END HET 3X1 36 HETNAM 3X1 (2E)-dodec-2-enoic acid FORMUL 3X1 C12 H22 O2 RESIDUE 3X2 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 H5 CONECT C10 3 C5 N11 H6 CONECT N11 2 C10 N12 CONECT N12 3 N11 C13 H7 CONECT C13 3 N12 N14 S17 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C18 CONECT C16 3 C15 S17 H8 CONECT S17 2 C13 C16 CONECT C18 3 C15 C19 C23 CONECT C19 3 C18 C20 CL1 CONECT C20 3 C19 C21 H9 CONECT C21 3 C20 C22 H10 CONECT C22 3 C21 C23 H11 CONECT C23 3 C18 C22 H12 CONECT CL1 1 C19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 O9 CONECT H6 1 C10 CONECT H7 1 N12 CONECT H8 1 C16 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C23 END HET 3X2 36 HETNAM 3X2 2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazin HETNAM 2 3X2 ylidene}methyl]benzoic acid FORMUL 3X2 C17 H12 Cl1 N3 O2 S1 RESIDUE 3X3 38 CONECT CAB 3 CAA CAC HAB CONECT CAA 3 CAB CAG HAA CONECT CAG 3 CAA CAH HAG CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAC HAI CONECT CAC 3 CAB CAI NAD CONECT NAD 3 CAC NAJ NAE CONECT NAJ 2 NAD CAK CONECT NAE 2 NAD NAF CONECT NAF 2 NAE CAK CONECT CAK 3 NAJ NAF CAN CONECT CAN 3 CAK CAO CAV CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAX HAP CONECT CAX 3 CAP CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAN CAW OAU CONECT OAU 2 CAV CAT CONECT CAT 4 OAU CAS HAT1 HAT2 CONECT CAS 3 CAT OAR CAM CONECT OAR 2 CAS CAQ CONECT CAQ 3 OAR CAL HAQ CONECT CAM 3 CAS CAL HAM CONECT CAL 3 CAQ CAM HAL CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAL 1 CAL END HET 3X3 38 HETNAM 3X3 5-[2-(FURAN-2-YLMETHOXY)PHENYL]-2-PHENYLTETRAZOLE FORMUL 3X3 C18 H14 N4 O2 RESIDUE 3X5 69 CONECT O1 1 C24 CONECT C24 3 O1 C23 H1 CONECT C23 4 C24 C25 N1 H2 CONECT C25 4 C23 C26 H3 H4 CONECT C26 3 C25 N3 C27 CONECT N3 3 C26 C28 H5 CONECT C28 3 N3 N2 H6 CONECT N2 2 C28 C27 CONECT C27 3 C26 N2 H8 CONECT N1 3 C23 C22 H9 CONECT C22 4 N1 C21 H11 H12 CONECT C21 4 C22 C20 N H13 CONECT C20 4 C21 C19 H14 H15 CONECT C19 4 C20 C18 C14 H16 CONECT C18 4 C19 C17 H17 H18 CONECT C17 4 C18 C16 H19 H20 CONECT C16 4 C17 C15 H21 H22 CONECT C15 4 C16 C14 H23 H24 CONECT C14 4 C19 C15 C13 H25 CONECT C13 4 C14 N H26 H27 CONECT N 3 C21 C13 C CONECT C 3 N O C1 CONECT O 1 C CONECT C1 3 C C12 C2 CONECT C12 3 C1 C11 H28 CONECT C11 3 C12 C4 H29 CONECT C4 3 C11 C3 C5 CONECT C3 3 C4 C2 H30 CONECT C2 3 C1 C3 H31 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C9 H32 CONECT C9 3 C10 C8 H33 CONECT C8 3 C9 C7 H34 CONECT C7 3 C8 C6 H35 CONECT C6 3 C5 C7 H36 CONECT H1 1 C24 CONECT H2 1 C23 CONECT H3 1 C25 CONECT H4 1 C25 CONECT H5 1 N3 CONECT H6 1 C28 CONECT H8 1 C27 CONECT H9 1 N1 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C21 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C19 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C14 CONECT H26 1 C13 CONECT H27 1 C13 CONECT H28 1 C12 CONECT H29 1 C11 CONECT H30 1 C3 CONECT H31 1 C2 CONECT H32 1 C10 CONECT H33 1 C9 CONECT H34 1 C8 CONECT H35 1 C7 CONECT H36 1 C6 END HET 3X5 69 HETNAM 3X5 (2S)-2-({[(3R,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahyd HETNAM 2 3X5 roisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)pr HETNAM 3 3X5 opanal FORMUL 3X5 C29 H34 N4 O2 RESIDUE 3X9 41 CONECT CAC 4 CAS H1 H2 H3 CONECT CAS 4 CAC CAD NAQ CAO CONECT CAD 4 CAS H4 H5 H6 CONECT NAQ 3 CAS OAH CAR CONECT OAH 2 NAQ HAA CONECT CAR 4 NAQ CAA CAB CAI CONECT CAA 4 CAR H7 H8 H9 CONECT CAB 4 CAR H10 H11 H12 CONECT CAI 3 CAR CAO H13 CONECT CAO 3 CAS CAI CAJ CONECT CAJ 4 CAO SAL H16 H17 CONECT SAL 2 CAJ SG CONECT N 3 CA H HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 SAL CB CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 CAD CONECT HAA 1 OAH CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAI CONECT H16 1 CAJ CONECT H17 1 CAJ CONECT H 1 N CONECT HN 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 3X9 41 HETSYN 3X9 CYS with MTSL HETNAM 3X9 3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrro HETNAM 2 3X9 l-3-yl)methyl]disulfanyl}-L-alanine FORMUL 3X9 C12 H22 N2 O3 S2 RESIDUE 3XA 56 CONECT O1 2 C2 C3' CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H5 H5A CONECT C6 4 C5 F7 F8 C11 CONECT F7 1 C6 CONECT F8 1 C6 CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C6 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5AA CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5AA 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET 3XA 56 HETNAM 3XA 6-{[(3S,4S)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl HETNAM 2 3XA ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2 HETNAM 3 3XA -amine FORMUL 3XA C21 H27 F3 N4 O1 RESIDUE 3XB 56 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 F5 F6 C11 CONECT F5 1 C4 CONECT F6 1 C4 CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET 3XB 56 HETNAM 3XB 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl HETNAM 2 3XB ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2 HETNAM 3 3XB -amine FORMUL 3XB C21 H27 F3 N4 O1 RESIDUE 3XC 56 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 F5 F6 C11 CONECT F5 1 C4 CONECT F6 1 C4 CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 F14 C15 CONECT F14 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET 3XC 56 HETNAM 3XC 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(4-fluorophenyl)ethyl HETNAM 2 3XC ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2 HETNAM 3 3XC -amine FORMUL 3XC C21 H27 F3 N4 O1 RESIDUE 3XD 56 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 F5 F6 C11 CONECT F5 1 C4 CONECT F6 1 C4 CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET 3XD 56 HETNAM 3XD 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]eth HETNAM 2 3XD oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL 3XD C21 H28 F2 N4 O1 RESIDUE 3XE 60 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 F5 F6 C11 CONECT F5 1 C4 CONECT F6 1 C4 CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 4 N1A C3A C7A H2AA CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 4 C2A C4A H3AA H3AB CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 4 C3A C5A C8A H4A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 4 C4A C6A H5A H5AA CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H2AA 1 C2A CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H3AB 1 C3A CONECT H4' 1 C4' CONECT H4A 1 C4A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET 3XE 60 HETNAM 3XE (4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)a HETNAM 2 3XE mino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-te HETNAM 3 3XE trahydropyridin-2-amine FORMUL 3XE C21 H32 F2 N4 O1 RESIDUE 3XF 61 CONECT O1 2 C2 C3' CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H5 H5A CONECT C6 4 C5 F7 F8 C12 CONECT F7 1 C6 CONECT F8 1 C6 CONECT N1' 3 C2' C5' HN1' CONECT N11 3 C12 C16 HN11 CONECT C12 4 C6 N11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N11 C15 H16 H16A CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5AA CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN1' 1 N1' CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5AA 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET 3XF 61 HETNAM 3XF 6-({(3S,4S)-4-[2-({2,2-difluoro-2-[(2R)-piperidin-2-yl] HETNAM 2 3XF ethyl}amino)ethoxy]pyrrolidin-3-yl}methyl)-4-methylpyri HETNAM 3 3XF din-2-amine FORMUL 3XF C20 H33 F2 N5 O1 RESIDUE 3XG 54 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C1 H3 CONECT C8 3 C13 C9 S7 CONECT C13 3 C8 N12 O14 CONECT C15 4 C16 N12 H4 H5 CONECT C17 4 C16 N18 H6 H7 CONECT C1 3 C6 C2 H8 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 C9 CONECT C16 4 C15 C17 H9 H10 CONECT C11 3 S23 N10 N12 CONECT C9 3 C8 C3 N10 CONECT O29 1 C25 CONECT C25 3 O29 O26 C24 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H11 H12 CONECT C28 4 C27 H13 H14 H15 CONECT C24 4 C25 S23 H16 H17 CONECT S23 2 C11 C24 CONECT N10 2 C11 C9 CONECT N12 3 C13 C15 C11 CONECT O14 1 C13 CONECT S7 2 C8 C2 CONECT N18 3 C17 C22 C19 CONECT C22 4 N18 C21 H19 H20 CONECT C21 4 C22 C20 H21 H22 CONECT C20 4 C21 C19 H23 H24 CONECT C19 4 N18 C20 H25 H26 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C1 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C19 CONECT H26 1 C19 END HET 3XG 54 HETNAM 3XG ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro HETNAM 2 3XG [1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate FORMUL 3XG C21 H25 N3 O3 S2 RESIDUE 3XH 23 CONECT O11 1 C10 CONECT C10 3 O11 O12 C9 CONECT O12 2 C10 HO12 CONECT C9 4 C10 N8 H9 H9A CONECT N8 3 C9 C7 HN8 CONECT C7 3 N8 O14 C6 CONECT O14 1 C7 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O13 C1 CONECT O13 2 C2 HO13 CONECT C1 3 C6 C2 H1 CONECT HO12 1 O12 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN8 1 N8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO13 1 O13 CONECT H1 1 C1 END HET 3XH 23 HETSYN 3XH N-[(3-hydroxyphenyl)carbonyl]glycine HETNAM 3XH 3-Hydroxyhippuric acid FORMUL 3XH C9 H9 N1 O4 RESIDUE 3XS 40 CONECT O9 1 C7 CONECT C7 3 O9 O8 C3 CONECT O8 2 C7 H1 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 H4 CONECT C1 3 C6 C2 H5 CONECT C2 3 C3 C1 C11 CONECT C11 3 C2 N12 H6 CONECT N12 2 C11 N13 CONECT N13 3 N12 C14 H7 CONECT C14 3 N13 S18 N15 CONECT S18 2 C14 C17 CONECT C17 3 S18 C16 H8 CONECT C16 3 C17 N15 C19 CONECT N15 2 C14 C16 CONECT C19 3 C16 C24 C20 CONECT C24 3 C19 C23 H9 CONECT C23 3 C24 O25 C22 CONECT O25 2 C23 C26 CONECT C26 4 O25 H10 H11 H12 CONECT C22 3 C23 C21 H13 CONECT C21 3 C22 C20 H14 CONECT C20 3 C19 C21 H15 CONECT H1 1 O8 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C1 CONECT H6 1 C11 CONECT H7 1 N13 CONECT H8 1 C17 CONECT H9 1 C24 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C22 CONECT H14 1 C21 CONECT H15 1 C20 END HET 3XS 40 HETNAM 3XS 2-[(E)-{2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]hydrazi HETNAM 2 3XS nylidene}methyl]benzoic acid FORMUL 3XS C18 H15 N3 O3 S1 RESIDUE 3XU 150 CONECT O1 1 C17 CONECT N 3 C16 C17 H1 CONECT C1 3 C C2 H2 CONECT O5 1 P CONECT P 4 O5 O3 O4 O2 CONECT O3 2 P H3 CONECT O4 2 P C42 CONECT C42 4 O4 C43 H4 H5 CONECT C43 4 C42 N1 H6 H7 CONECT N1 4 C43 C46 C45 C44 CONECT C46 4 N1 H8 H9 H10 CONECT C45 4 N1 H11 H12 H13 CONECT C44 4 N1 H14 H15 H16 CONECT O2 2 P C41 CONECT C41 4 O2 C16 H17 H18 CONECT C16 4 N C41 C H19 CONECT C 4 C1 C16 O H20 CONECT O 2 C H21 CONECT C2 3 C1 C3 H22 CONECT C3 4 C2 C4 H23 H24 CONECT C4 4 C3 C5 H25 H26 CONECT C5 4 C4 C6 H27 H28 CONECT C6 4 C5 C7 H29 H30 CONECT C7 4 C6 C8 H31 H32 CONECT C8 4 C7 C9 H33 H34 CONECT C9 4 C8 C10 H35 H36 CONECT C10 4 C9 C11 H37 H38 CONECT C11 4 C10 C12 H39 H40 CONECT C12 4 C11 C13 H41 H42 CONECT C13 4 C12 C14 H43 H44 CONECT C14 4 C13 C15 H45 H46 CONECT C15 4 C14 H47 H48 H49 CONECT C17 3 O1 N C18 CONECT C18 4 C17 C19 H50 H51 CONECT C19 4 C18 C20 H52 H53 CONECT C20 4 C19 C21 H54 H55 CONECT C21 4 C20 C22 H56 H57 CONECT C22 4 C21 C23 H58 H59 CONECT C23 4 C22 C24 H60 H61 CONECT C24 4 C23 C25 H62 H63 CONECT C25 4 C24 C26 H64 H65 CONECT C26 4 C25 C27 H66 H67 CONECT C27 4 C26 C28 H68 H69 CONECT C28 4 C27 C29 H70 H71 CONECT C29 4 C28 C30 H72 H73 CONECT C30 4 C29 C31 H74 H75 CONECT C31 3 C30 C32 H76 CONECT C32 3 C31 C33 H77 CONECT C33 4 C32 C34 H78 H79 CONECT C34 4 C33 C35 H80 H81 CONECT C35 4 C34 C36 H82 H83 CONECT C36 4 C35 C37 H84 H85 CONECT C37 4 C36 C38 H86 H87 CONECT C38 4 C37 C39 H88 H89 CONECT C39 4 C38 C40 H90 H91 CONECT C40 4 C39 H92 H93 H94 CONECT H1 1 N CONECT H2 1 C1 CONECT H3 1 O3 CONECT H4 1 C42 CONECT H5 1 C42 CONECT H6 1 C43 CONECT H7 1 C43 CONECT H8 1 C46 CONECT H9 1 C46 CONECT H10 1 C46 CONECT H11 1 C45 CONECT H12 1 C45 CONECT H13 1 C45 CONECT H14 1 C44 CONECT H15 1 C44 CONECT H16 1 C44 CONECT H17 1 C41 CONECT H18 1 C41 CONECT H19 1 C16 CONECT H20 1 C CONECT H21 1 O CONECT H22 1 C2 CONECT H23 1 C3 CONECT H24 1 C3 CONECT H25 1 C4 CONECT H26 1 C4 CONECT H27 1 C5 CONECT H28 1 C5 CONECT H29 1 C6 CONECT H30 1 C6 CONECT H31 1 C7 CONECT H32 1 C7 CONECT H33 1 C8 CONECT H34 1 C8 CONECT H35 1 C9 CONECT H36 1 C9 CONECT H37 1 C10 CONECT H38 1 C10 CONECT H39 1 C11 CONECT H40 1 C11 CONECT H41 1 C12 CONECT H42 1 C12 CONECT H43 1 C13 CONECT H44 1 C13 CONECT H45 1 C14 CONECT H46 1 C14 CONECT H47 1 C15 CONECT H48 1 C15 CONECT H49 1 C15 CONECT H50 1 C18 CONECT H52 1 C19 CONECT H54 1 C20 CONECT H55 1 C20 CONECT H56 1 C21 CONECT H57 1 C21 CONECT H58 1 C22 CONECT H59 1 C22 CONECT H60 1 C23 CONECT H61 1 C23 CONECT H62 1 C24 CONECT H63 1 C24 CONECT H64 1 C25 CONECT H65 1 C25 CONECT H66 1 C26 CONECT H67 1 C26 CONECT H68 1 C27 CONECT H69 1 C27 CONECT H70 1 C28 CONECT H71 1 C28 CONECT H72 1 C29 CONECT H73 1 C29 CONECT H74 1 C30 CONECT H75 1 C30 CONECT H76 1 C31 CONECT H77 1 C32 CONECT H78 1 C33 CONECT H79 1 C33 CONECT H80 1 C34 CONECT H81 1 C34 CONECT H82 1 C35 CONECT H83 1 C35 CONECT H84 1 C36 CONECT H85 1 C36 CONECT H86 1 C37 CONECT H87 1 C37 CONECT H88 1 C38 CONECT H89 1 C38 CONECT H90 1 C39 CONECT H91 1 C39 CONECT H92 1 C40 CONECT H93 1 C40 CONECT H94 1 C40 CONECT H51 1 C18 CONECT H53 1 C19 END HET 3XU 150 HETSYN 3XU N_nervonoyl_D_erythro_sphingosylphosphorylcholine HETNAM 3XU (4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en- HETNAM 2 3XU 1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphado HETNAM 3 3XU triacont-23-en-1-aminium 4-oxide FORMUL 3XU C47 H94 N2 O6 P1 1+ RESIDUE 3XX 18 CONECT OAC 1 CAI CONECT CAI 3 OAC CAH CAJ CONECT CAH 3 CAI OAD CAG CONECT OAD 2 CAH H1 CONECT CAG 3 CAH CAB OAF CONECT CAB 4 CAG H2 H3 H4 CONECT OAF 2 CAG CAJ CONECT CAJ 3 CAI OAF CAE CONECT CAE 3 CAJ CAA H5 CONECT CAA 4 CAE H6 H7 H8 CONECT H1 1 OAD CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAB CONECT H5 1 CAE CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA END HET 3XX 18 HETNAM 3XX (2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one FORMUL 3XX C7 H8 O3 RESIDUE 3Y3 64 CONECT C13 3 C15 C14 H46 CONECT C16 3 C15 C12 N17 CONECT C15 3 C13 C16 C19 CONECT C19 3 C15 N18 N20 CONECT C21 3 C22 C26 H51 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H52 CONECT C24 3 C23 C25 H53 CONECT C11 3 C12 C8 C14 CONECT C12 3 C16 C11 H45 CONECT C34 3 C33 C35 CL1 CONECT C27 4 C22 C3 H57 H56 CONECT C33 3 C34 C32 H59 CONECT C1 4 N2 C30 H40 H39 CONECT N2 3 C1 C28 H41 CONECT C3 4 C27 N4 C5 H42 CONECT N4 3 C3 C28 H43 CONECT C5 3 C3 N6 N9 CONECT N6 3 C5 C7 H44 CONECT C7 3 N6 C8 CL CONECT C8 3 C11 C7 N9 CONECT N9 2 C5 C8 CONECT CL 1 C7 CONECT C14 3 C13 C11 H47 CONECT N17 3 C16 N18 H48 CONECT N18 2 C19 N17 CONECT N20 3 C19 H49 H50 CONECT C25 3 C24 C26 H54 CONECT C26 3 C21 C25 H55 CONECT C28 3 N2 N4 O29 CONECT O29 1 C28 CONECT C30 3 C1 C31 C35 CONECT C31 3 C30 C32 C37 CONECT C32 3 C33 C31 H58 CONECT C35 3 C34 C30 H60 CONECT CL1 1 C34 CONECT C37 4 C31 N38 H62 H61 CONECT N38 3 C37 H64 H63 CONECT H46 1 C13 CONECT H51 1 C21 CONECT H52 1 C23 CONECT H53 1 C24 CONECT H45 1 C12 CONECT H57 1 C27 CONECT H56 1 C27 CONECT H59 1 C33 CONECT H40 1 C1 CONECT H39 1 C1 CONECT H41 1 N2 CONECT H42 1 C3 CONECT H43 1 N4 CONECT H44 1 N6 CONECT H47 1 C14 CONECT H48 1 N17 CONECT H49 1 N20 CONECT H50 1 N20 CONECT H54 1 C25 CONECT H55 1 C26 CONECT H58 1 C32 CONECT H60 1 C35 CONECT H62 1 C37 CONECT H61 1 C37 CONECT H64 1 N38 CONECT H63 1 N38 END HET 3Y3 64 HETNAM 3Y3 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imid HETNAM 2 3Y3 azol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobe HETNAM 3 3Y3 nzyl]urea FORMUL 3Y3 C27 H26 Cl2 N8 O1 RESIDUE 3Y4 68 CONECT C17 4 C16 C20 H1 H2 CONECT C16 3 C17 C7 C14 CONECT C20 4 C17 C23 H3 H4 CONECT C23 3 C20 O24 N25 CONECT C12 3 N8 N11 H5 CONECT C27 4 N25 C29 C43 H6 CONECT C33 3 C32 C35 H7 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C14 CONECT C3 3 C2 C5 H8 CONECT C5 3 C3 C7 H9 CONECT C7 3 C16 C5 N8 CONECT N8 3 C12 C7 N9 CONECT N9 2 N8 N10 CONECT N10 2 N9 N11 CONECT N11 2 C12 N10 CONECT C14 3 C16 C2 H10 CONECT O24 1 C23 CONECT N25 3 C23 C27 H11 CONECT C29 4 C27 C32 H12 H13 CONECT C32 3 C33 C29 C41 CONECT C35 3 C33 C37 H14 CONECT C37 3 C35 C39 H15 CONECT C39 3 C37 C41 H16 CONECT C41 3 C32 C39 H17 CONECT C43 3 C27 N44 N49 CONECT N44 3 C43 C46 H18 CONECT C46 3 N44 C47 C50 CONECT C47 3 C46 CL2 N49 CONECT CL2 1 C47 CONECT N49 2 C43 C47 CONECT C50 3 C46 C51 C58 CONECT C51 3 C50 C53 H20 CONECT C53 3 C51 C55 H21 CONECT C55 3 C53 C56 N60 CONECT C56 3 C55 C58 H22 CONECT C58 3 C50 C56 H23 CONECT N60 3 C55 C62 H24 CONECT C62 3 N60 O63 O64 CONECT O63 1 C62 CONECT O64 2 C62 C65 CONECT C65 4 O64 H25 H26 H27 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C20 CONECT H4 1 C20 CONECT H5 1 C12 CONECT H6 1 C27 CONECT H7 1 C33 CONECT H8 1 C3 CONECT H9 1 C5 CONECT H10 1 C14 CONECT H11 1 N25 CONECT H12 1 C29 CONECT H13 1 C29 CONECT H14 1 C35 CONECT H15 1 C37 CONECT H16 1 C39 CONECT H17 1 C41 CONECT H18 1 N44 CONECT H20 1 C51 CONECT H21 1 C53 CONECT H22 1 C56 CONECT H23 1 C58 CONECT H24 1 N60 CONECT H25 1 C65 CONECT H26 1 C65 CONECT H27 1 C65 END HET 3Y4 68 HETNAM 3Y4 methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetra HETNAM 2 3Y4 zol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imid HETNAM 3 3Y4 azol-5-yl}phenyl)carbamate FORMUL 3Y4 C29 H26 Cl2 N8 O3 RESIDUE 3Y5 64 CONECT N14 2 C13 C10 CONECT C13 3 N14 C16 C12 CONECT C18 3 C19 C36 H53 CONECT C17 3 C16 C37 H52 CONECT C16 3 C13 C17 C19 CONECT C19 3 C18 C16 H54 CONECT C20 3 N9 N21 O22 CONECT C23 4 C24 N21 H56 H57 CONECT C24 3 C23 C25 C29 CONECT C12 3 C13 N11 CL CONECT C27 3 C26 C28 H59 CONECT C1 3 C2 C6 H42 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H43 CONECT C4 3 C3 C5 H44 CONECT C5 3 C4 C6 H45 CONECT C6 3 C1 C5 H46 CONECT C7 4 C2 C8 H48 H47 CONECT C8 4 C7 N9 C10 H49 CONECT N9 3 C20 C8 H50 CONECT C10 3 N14 C8 N11 CONECT N11 3 C12 C10 H51 CONECT CL 1 C12 CONECT N21 3 C20 C23 H55 CONECT O22 1 C20 CONECT C25 3 C24 C26 N31 CONECT C26 3 C27 C25 H58 CONECT C28 3 C27 C29 CL2 CONECT C29 3 C24 C28 H60 CONECT CL2 1 C28 CONECT N31 3 C25 C32 N35 CONECT C32 3 N31 N33 H61 CONECT N33 2 C32 N34 CONECT N34 2 N33 N35 CONECT N35 2 N31 N34 CONECT C36 3 C18 C37 C40 CONECT C37 3 C17 C36 N38 CONECT N38 3 C37 N39 H62 CONECT N39 2 N38 C40 CONECT C40 3 C36 N39 N41 CONECT N41 3 C40 H63 H64 CONECT H53 1 C18 CONECT H52 1 C17 CONECT H54 1 C19 CONECT H56 1 C23 CONECT H57 1 C23 CONECT H59 1 C27 CONECT H42 1 C1 CONECT H43 1 C3 CONECT H44 1 C4 CONECT H45 1 C5 CONECT H46 1 C6 CONECT H48 1 C7 CONECT H47 1 C7 CONECT H49 1 C8 CONECT H50 1 N9 CONECT H51 1 N11 CONECT H55 1 N21 CONECT H58 1 C26 CONECT H60 1 C29 CONECT H61 1 C32 CONECT H62 1 N38 CONECT H63 1 N41 CONECT H64 1 N41 END HET 3Y5 64 HETNAM 3Y5 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imid HETNAM 2 3Y5 azol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1- HETNAM 3 3Y5 yl)benzyl]urea FORMUL 3Y5 C27 H23 Cl2 N11 O1 RESIDUE 3YH 52 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 3 C4 C8 H9 CONECT C10 3 C8 C11 N39 CONECT C11 3 C10 C12 C41 CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN14 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C18 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 S27 CONECT S27 4 C26 O28 O29 N30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT N30 3 S27 HN30 HN3B CONECT N39 2 C10 O40 CONECT O40 2 N39 C41 CONECT C41 3 C11 O40 H41 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN30 1 N30 CONECT HN3B 1 N30 CONECT H41 1 C41 END HET 3YH 52 HETNAM 3YH 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl) HETNAM 2 3YH -1,2-oxazole-4-carboxamide FORMUL 3YH C23 H19 N5 O4 S1 RESIDUE 3YM 28 CONECT CAN 4 OAM H1 H11 H3 CONECT OAM 2 CAN CAJ CONECT CAJ 3 OAM CD2 CAK CONECT CD2 3 CAJ CG H4 CONECT CAK 3 CAJ OAL CAI CONECT OAL 2 CAK H5 CONECT CAI 3 CAK CD1 H6 CONECT CD1 3 CAI CG H7 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA H8 H9 CONECT CA 4 CB C N H10 CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA H H2 CONECT H1 1 CAN CONECT H11 1 CAN CONECT H3 1 CAN CONECT H4 1 CD2 CONECT H5 1 OAL CONECT H6 1 CAI CONECT H7 1 CD1 CONECT H8 1 CB CONECT H9 1 CB CONECT H10 1 CA CONECT H 1 N CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 3YM 28 HETNAM 3YM 3-methoxy-L-tyrosine FORMUL 3YM C10 H13 N1 O4 RESIDUE 3YN 58 CONECT O4P 2 P2 H1 CONECT P2 4 O4P O3P O1 OPP CONECT O3P 1 P2 CONECT O1 2 P2 C1 CONECT C1 4 O1 C2 O5 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 O3 C4 H5 CONECT O3 2 C3 H6 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 O5 C6 H7 CONECT O5 2 C1 C5 CONECT C6 4 C5 H8 H9 H10 CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H11 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H12 H13 CONECT C4' 4 C5' O4' C3' H14 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H15 CONECT O3' 2 C3' H16 CONECT C2' 4 C3' C1' H17 H18 CONECT C1' 4 O4' C2' N11 H19 CONECT N11 3 C1' C21 C61 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H20 CONECT C41 3 N31 O41 C51 CONECT O41 1 C41 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 H21 H22 H23 CONECT C61 3 N11 C51 H24 CONECT H1 1 O4P CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 O2P CONECT H12 1 C5' CONECT H13 1 C5' CONECT H14 1 C4' CONECT H15 1 C3' CONECT H16 1 O3' CONECT H17 1 C2' CONECT H18 1 C2' CONECT H19 1 C1' CONECT H20 1 N31 CONECT H21 1 C5A CONECT H22 1 C5A CONECT H23 1 C5A CONECT H24 1 C61 END HET 3YN 58 HETSYN 3YN TDP-4-keto-D-olivose HETNAM 3YN [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydro HETNAM 2 3YN pyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,4R,6 HETNAM 3 3YN R)-4-hydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl dih HETNAM 4 3YN ydrogen diphosphate FORMUL 3YN C16 H24 N2 O14 P2 RESIDUE 3YP 26 CONECT CAF 4 CAC CAK HAF1 HAF2 CONECT CAC 4 CAF CAD HAC1 HAC2 CONECT CAD 4 CAC CAG HAD1 HAD2 CONECT CAG 4 CAD CAK HAG1 HAG2 CONECT CAK 4 CAF CAG CAH HAK CONECT CAH 4 CAK CAE HAH1 HAH2 CONECT CAE 4 CAH CAJ HAE1 HAE2 CONECT CAJ 3 CAE OAA NAI CONECT OAA 1 CAJ CONECT NAI 3 CAJ OAB HAI CONECT OAB 2 NAI HAB CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAK 1 CAK CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAI 1 NAI CONECT HAB 1 OAB END HET 3YP 26 HETNAM 3YP 3-CYCLOPENTYL-N-HYDROXYPROPANAMIDE FORMUL 3YP C8 H15 N1 O2 RESIDUE 3YR 44 CONECT O2 1 C10 CONECT C9 3 C8 C10 N4 CONECT C8 3 C9 S H1 CONECT C10 3 O2 C9 N1 CONECT C11 3 C12 N1 C15 CONECT C12 3 C11 N2 H2 CONECT C7 3 C6 S N4 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 F2 CONECT C6 3 C7 C5 C1 CONECT O1 2 C15 C16 CONECT C1 3 C2 C6 F1 CONECT S 2 C8 C7 CONECT N4 2 C9 C7 CONECT F2 1 C5 CONECT F1 1 C1 CONECT N1 3 C10 C11 H6 CONECT C15 3 C11 O1 C14 CONECT C14 3 C15 C13 H7 CONECT C13 3 C14 N2 H8 CONECT N2 2 C12 C13 CONECT C16 4 O1 C19 C17 H9 CONECT C19 4 C16 N3 H10 H11 CONECT N3 3 C19 C18 H12 CONECT C18 4 N3 C17 H14 H15 CONECT C17 4 C16 C18 H16 H17 CONECT H1 1 C8 CONECT H2 1 C12 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 N1 CONECT H7 1 C14 CONECT H8 1 C13 CONECT H9 1 C16 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 N3 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C17 CONECT H17 1 C17 END HET 3YR 44 HETNAM 3YR 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]py HETNAM 2 3YR ridin-3-yl}-1,3-thiazole-4-carboxamide FORMUL 3YR C19 H16 F2 N4 O2 S1 RESIDUE 3YS 43 CONECT O1 1 C12 CONECT C7 3 C6 C8 H1 CONECT C6 3 C7 C5 C11 CONECT C1 4 C2 S H2 H3 CONECT N1 3 C H4 H5 CONECT C5 4 C6 C4 C2 N CONECT C4 4 C5 O H6 H7 CONECT C3 4 C2 O H8 H9 CONECT C2 4 C1 C5 C3 H10 CONECT F1 1 C15 CONECT C15 3 F1 C14 C16 CONECT C14 3 C15 N3 H11 CONECT N3 2 C14 C13 CONECT C16 3 C15 C17 H12 CONECT C17 3 C16 C13 H13 CONECT C13 3 N3 C17 C12 CONECT C12 3 O1 C13 N2 CONECT N2 3 C12 C8 H14 CONECT C8 3 C7 N2 C9 CONECT C9 3 C8 C10 H15 CONECT C10 3 C9 C11 H16 CONECT C11 3 C6 C10 F CONECT F 1 C11 CONECT N 2 C5 C CONECT O 2 C4 C3 CONECT S 2 C1 C CONECT C 3 N1 N S CONECT H1 1 C7 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N1 CONECT H5 1 N1 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C2 CONECT H11 1 C14 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 N2 CONECT H15 1 C9 CONECT H16 1 C10 END HET 3YS 43 HETNAM 3YS N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3 HETNAM 2 3YS ]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2- HETNAM 3 3YS carboxamide FORMUL 3YS C18 H16 F2 N4 O2 S1 RESIDUE 3YT 52 CONECT C2 4 C3 N1 C7 H1 CONECT C3 4 C2 C4 H2 H3 CONECT C11 3 C12 N10 H4 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 N14 O15 CONECT C16 3 C12 N17 N29 CONECT C18 3 C19 C23 N17 CONECT C19 3 C18 C20 H5 CONECT C20 3 C19 C21 H6 CONECT C21 3 C20 C22 H7 CONECT C22 3 C21 C23 N24 CONECT C23 3 C18 C22 H8 CONECT C26 3 C27 N25 H9 CONECT C27 3 C26 N28 H10 CONECT N1 3 C2 H11 H12 CONECT C4 4 C3 C5 H14 H15 CONECT C5 4 C4 C6 H16 H17 CONECT C6 4 C5 C7 H18 H19 CONECT C7 4 C2 C6 N8 H20 CONECT N8 3 C7 C9 H21 CONECT C9 3 N8 N10 N29 CONECT N10 2 C11 C9 CONECT N14 3 C13 H22 H23 CONECT O15 1 C13 CONECT N17 3 C16 C18 H24 CONECT N24 3 C22 N25 N28 CONECT N25 2 C26 N24 CONECT N28 2 C27 N24 CONECT N29 2 C16 C9 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C11 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C26 CONECT H10 1 C27 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C7 CONECT H21 1 N8 CONECT H22 1 N14 CONECT H23 1 N14 CONECT H24 1 N17 END HET 3YT 52 HETNAM 3YT 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-tr HETNAM 2 3YT iazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide FORMUL 3YT C19 H23 N9 O1 RESIDUE 3YU 63 CONECT N14 2 C13 C3 CONECT C13 3 N14 C15 C12 CONECT C18 3 C17 C19 C39 CONECT C17 3 C18 C16 N37 CONECT C16 3 C17 C15 H52 CONECT C15 3 C13 C16 C20 CONECT C19 3 C18 C20 H53 CONECT C20 3 C15 C19 H54 CONECT C21 3 C22 C26 H55 CONECT C22 3 C21 C23 H56 CONECT C23 3 C22 C24 CL1 CONECT C24 3 C23 C25 H57 CONECT C12 3 C13 N11 H51 CONECT C33 3 N27 N34 H60 CONECT N1 3 C2 C31 H41 CONECT C2 4 N1 C3 C4 H42 CONECT C3 3 N14 C2 N11 CONECT C4 4 C2 C5 H43 H44 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H45 CONECT C7 3 C6 C8 H46 CONECT C8 3 C7 C9 H47 CONECT C9 3 C8 C10 H48 CONECT C10 3 C5 C9 H49 CONECT N11 3 C12 C3 H50 CONECT C25 3 C24 C26 C29 CONECT C26 3 C21 C25 N27 CONECT N27 3 C33 C26 N36 CONECT CL1 1 C23 CONECT C29 3 C25 C30 H58 CONECT C30 3 C29 C31 H59 CONECT C31 3 N1 C30 O32 CONECT O32 1 C31 CONECT N34 2 C33 N35 CONECT N35 2 N34 N36 CONECT N36 2 N27 N35 CONECT N37 3 C17 N38 H61 CONECT N38 2 N37 C39 CONECT C39 3 C18 N38 N40 CONECT N40 3 C39 H63 H62 CONECT H52 1 C16 CONECT H53 1 C19 CONECT H54 1 C20 CONECT H55 1 C21 CONECT H56 1 C22 CONECT H57 1 C24 CONECT H51 1 C12 CONECT H60 1 C33 CONECT H41 1 N1 CONECT H42 1 C2 CONECT H43 1 C4 CONECT H44 1 C4 CONECT H45 1 C6 CONECT H46 1 C7 CONECT H47 1 C8 CONECT H48 1 C9 CONECT H49 1 C10 CONECT H50 1 N11 CONECT H58 1 C29 CONECT H59 1 C30 CONECT H61 1 N37 CONECT H63 1 N40 CONECT H62 1 N40 END HET 3YU 63 HETNAM 3YU (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol HETNAM 2 3YU -2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)p HETNAM 3 3YU henyl]prop-2-enamide FORMUL 3YU C28 H23 Cl1 N10 O1 RESIDUE 3YV 51 CONECT C4 4 C5 C3 H1 H2 CONECT C5 4 C4 N1 C H3 CONECT C6 3 N1 N2 N9 CONECT N1 3 C5 C6 H4 CONECT C7 3 C8 C9 N3 CONECT C8 3 C7 N4 O CONECT N2 2 C6 N3 CONECT C9 3 C7 N9 N5 CONECT C10 3 C11 C15 N5 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT N3 2 C7 N2 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 N6 CONECT C15 3 C10 C14 H8 CONECT N4 3 C8 H9 H10 CONECT O 1 C8 CONECT N9 2 C6 C9 CONECT C3 4 C4 C2 H11 H12 CONECT C2 4 C3 C1 H13 H14 CONECT C1 4 C2 C H15 H16 CONECT C 4 C5 C1 N H17 CONECT N 3 C H18 H19 CONECT N5 3 C9 C10 H21 CONECT N6 3 C14 N8 N7 CONECT N8 2 N6 C17 CONECT C17 3 N8 C16 H22 CONECT C16 3 C17 N7 H23 CONECT N7 2 N6 C16 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 N1 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 N4 CONECT H10 1 N4 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C CONECT H18 1 N CONECT H19 1 N CONECT H21 1 N5 CONECT H22 1 C17 CONECT H23 1 C16 END HET 3YV 51 HETNAM 3YV 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-{[3-(2H-1,2,3-tr HETNAM 2 3YV iazol-2-yl)phenyl]amino}-1,2,4-triazine-6-carboxamide FORMUL 3YV C18 H22 N10 O1 RESIDUE 3YW 41 CONECT O3 2 C6 H1 CONECT C4 4 C5 O1 H2 H3 CONECT C5 4 C4 C6 O2 H4 CONECT O4 2 C7 C3 CONECT C6 4 O3 C5 H5 H6 CONECT C7 4 O4 C8 C9 H7 CONECT C8 4 C7 O5 H8 H9 CONECT C9 4 C7 C10 O6 H10 CONECT O5 2 C8 H11 CONECT C10 4 C9 O7 C2 H12 CONECT O6 2 C9 H13 CONECT O7 2 C10 H14 CONECT O 1 C CONECT C 3 O C1 N CONECT C1 4 C H15 H16 H17 CONECT N 3 C C2 H18 CONECT C2 4 C10 N C3 H19 CONECT C3 4 O4 C2 O1 H20 CONECT O1 2 C4 C3 CONECT O2 2 C5 H21 CONECT H1 1 O3 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 O5 CONECT H12 1 C10 CONECT H13 1 O6 CONECT H14 1 O7 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 N CONECT H19 1 C2 CONECT H20 1 C3 CONECT H21 1 O2 END HET 3YW 41 HETNAM 3YW (2S)-2,3-dihydroxypropyl 2-(acetylamino)-2-deoxy-alpha- HETNAM 2 3YW D-glucopyranoside FORMUL 3YW C11 H21 N1 O8 RESIDUE 3YX 49 CONECT C1 4 C2 C6 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C11 3 C12 C10 H7 CONECT C12 3 C11 C23 H8 CONECT C14 3 C19 C20 N15 CONECT C17 3 N7 N16 N18 CONECT C19 3 C14 N13 N18 CONECT C20 3 C14 O21 N27 CONECT C22 3 C23 C9 N26 CONECT C23 3 C12 C22 C24 CONECT C24 3 C23 C25 H9 CONECT C25 3 C24 N26 H10 CONECT C4 4 C3 C5 N8 H11 CONECT C5 4 C4 C6 N7 H12 CONECT C6 4 C1 C5 H13 H14 CONECT N7 3 C17 C5 H15 CONECT N8 3 C4 H16 H17 CONECT C9 3 C22 C10 N13 CONECT C10 3 C11 C9 H19 CONECT N13 3 C19 C9 H20 CONECT N15 2 C14 N16 CONECT N16 2 C17 N15 CONECT N18 2 C17 C19 CONECT O21 1 C20 CONECT N26 3 C22 C25 H21 CONECT N27 3 C20 H22 H23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C24 CONECT H10 1 C25 CONECT H11 1 C4 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 N7 CONECT H16 1 N8 CONECT H17 1 N8 CONECT H19 1 C10 CONECT H20 1 N13 CONECT H21 1 N26 CONECT H22 1 N27 CONECT H23 1 N27 END HET 3YX 49 HETNAM 3YX 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylam HETNAM 2 3YX ino)-1,2,4-triazine-6-carboxamide FORMUL 3YX C18 H22 N8 O1 RESIDUE 3YY 38 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C8 C11 H4 CONECT C5 3 C9 C11 H5 CONECT C6 3 C2 C13 H6 CONECT C7 3 C3 C13 H7 CONECT C8 3 C4 C14 H8 CONECT C9 3 C5 C14 H9 CONECT C10 3 C12 N20 H10 CONECT C11 3 C4 C5 C15 CONECT C12 3 C10 C15 C18 CONECT C13 3 C6 C7 N20 CONECT C14 3 C8 C9 F25 CONECT C15 3 C11 C12 N19 CONECT C16 3 C18 N21 O23 CONECT C17 3 N21 N22 O24 CONECT C18 4 C12 C16 N22 H18 CONECT N19 2 C15 N20 CONECT N20 3 C10 C13 N19 CONECT N21 3 C16 C17 HN21 CONECT N22 3 C17 C18 HN22 CONECT O23 1 C16 CONECT O24 1 C17 CONECT F25 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H18 1 C18 CONECT HN21 1 N21 CONECT HN22 1 N22 END HET 3YY 38 HETNAM 3YY (5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imi HETNAM 2 3YY dazolidine-2,4-dione FORMUL 3YY C18 H13 F1 N4 O2 RESIDUE 3YZ 65 CONECT C14 3 C13 C15 H1 CONECT C13 3 C14 C12 H2 CONECT C11 3 C12 C10 H3 CONECT C6 3 C5 C7 H4 CONECT C4 3 C5 C3 H5 CONECT C15 3 C14 N16 H6 CONECT C12 3 C13 C11 C17 CONECT C5 3 C6 C4 C26 CONECT C7 3 C6 C25 N8 CONECT C25 3 C7 C3 N23 CONECT C3 3 C4 C25 O2 CONECT C10 3 C11 C9 N18 CONECT C17 3 C12 N16 N18 CONECT C9 3 C10 N8 N23 CONECT C26 3 C5 N28 O27 CONECT C21 4 C22 C20 H7 H8 CONECT C22 4 C21 C20 H9 H10 CONECT C30 4 C29 C31 H11 H12 CONECT C29 4 C30 N28 H13 H14 CONECT C35 4 C33 N28 H15 H16 CONECT C20 4 C21 C22 C19 H17 CONECT C33 4 C35 C31 N34 H18 CONECT C31 4 C30 C33 O32 H19 CONECT C24 4 N23 H20 H21 H22 CONECT C1 4 O2 H23 H24 H25 CONECT C19 4 C20 N18 H26 H27 CONECT N16 2 C15 C17 CONECT N8 2 C7 C9 CONECT N23 3 C25 C9 C24 CONECT N18 3 C10 C17 C19 CONECT N28 3 C26 C29 C35 CONECT N34 3 C33 H28 H29 CONECT O27 1 C26 CONECT O32 2 C31 H31 CONECT O2 2 C3 C1 CONECT H1 1 C14 CONECT H2 1 C13 CONECT H3 1 C11 CONECT H4 1 C6 CONECT H5 1 C4 CONECT H6 1 C15 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C30 CONECT H12 1 C30 CONECT H13 1 C29 CONECT H14 1 C29 CONECT H15 1 C35 CONECT H16 1 C35 CONECT H17 1 C20 CONECT H18 1 C33 CONECT H19 1 C31 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C1 CONECT H24 1 C1 CONECT H25 1 C1 CONECT H26 1 C19 CONECT H27 1 C19 CONECT H28 1 N34 CONECT H29 1 N34 CONECT H31 1 O32 END HET 3YZ 65 HETNAM 3YZ [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopr HETNAM 2 3YZ opylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1- HETNAM 3 3YZ methyl-1H-benzimidazol-5-yl}methanone FORMUL 3YZ C26 H30 N6 O3 RESIDUE 3Z0 60 CONECT C8 3 C7 C9 H1 CONECT C7 3 C8 C6 H2 CONECT C5 3 C6 C4 H3 CONECT C15 3 C16 C14 H4 CONECT C17 3 C16 C18 H5 CONECT C9 3 C8 N10 H6 CONECT C6 3 C7 C5 C11 CONECT C16 3 C15 C17 C24 CONECT C14 3 C15 C21 N13 CONECT C21 3 C14 C18 N22 CONECT C18 3 C17 C21 O19 CONECT C4 3 C5 C12 N3 CONECT C11 3 C6 N10 N3 CONECT C12 3 C4 N13 N22 CONECT C24 3 C16 N26 O25 CONECT C28 4 C29 C27 H7 H8 CONECT C29 4 C28 C30 H9 H10 CONECT C27 4 C28 N26 H11 H12 CONECT C32 4 C30 N26 H13 H14 CONECT C30 4 C29 C32 N31 H15 CONECT C1 4 C2 H16 H17 H18 CONECT C23 4 N22 H19 H20 H21 CONECT C20 4 O19 H22 H23 H24 CONECT C2 4 C1 N3 H25 H26 CONECT N10 2 C9 C11 CONECT N13 2 C14 C12 CONECT N22 3 C21 C12 C23 CONECT N3 3 C4 C11 C2 CONECT N26 3 C24 C27 C32 CONECT N31 3 C30 H27 H28 CONECT O25 1 C24 CONECT O19 2 C18 C20 CONECT H1 1 C8 CONECT H2 1 C7 CONECT H3 1 C5 CONECT H4 1 C15 CONECT H5 1 C17 CONECT H6 1 C9 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 C29 CONECT H10 1 C29 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C32 CONECT H14 1 C32 CONECT H15 1 C30 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C20 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C2 CONECT H26 1 C2 CONECT H27 1 N31 CONECT H28 1 N31 END HET 3Z0 60 HETNAM 3Z0 [(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3- HETNAM 2 3Z0 b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl HETNAM 3 3Z0 ]methanone FORMUL 3Z0 C24 H28 N6 O2 RESIDUE 3Z1 57 CONECT C19 4 N18 H1 H2 H3 CONECT N18 3 C19 C16 H4 CONECT C16 3 N18 N17 N15 CONECT N17 2 C16 C12 CONECT N15 2 C16 C14 CONECT C14 3 N15 C13 H5 CONECT C13 3 C14 C9 C12 CONECT C9 3 C13 C8 H6 CONECT C12 3 N17 C13 C10 CONECT C10 3 C12 C11 H7 CONECT C11 3 C10 C8 H8 CONECT C8 3 C9 C11 C1 CONECT C1 3 C8 C2 C6 CONECT C2 3 C1 N20 C3 CONECT N20 3 C2 H9 H10 CONECT C6 3 C1 C7 C5 CONECT C7 4 C6 H11 H12 H13 CONECT C5 3 C6 C4 H14 CONECT C4 3 C5 C3 H15 CONECT C3 3 C2 C4 C21 CONECT C21 3 C3 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 H16 CONECT C24 3 N23 C29 C25 CONECT C29 3 C24 C28 H17 CONECT C25 3 C24 C26 H18 CONECT C26 3 C25 C27 H19 CONECT C27 3 C26 O30 C28 CONECT O30 2 C27 C31 CONECT C31 4 O30 H20 H21 H22 CONECT C28 3 C29 C27 C32 CONECT C32 4 C28 F34 F35 F33 CONECT F34 1 C32 CONECT F35 1 C32 CONECT F33 1 C32 CONECT H1 1 C19 CONECT H2 1 C19 CONECT H3 1 C19 CONECT H4 1 N18 CONECT H5 1 C14 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 N20 CONECT H10 1 N20 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C5 CONECT H15 1 C4 CONECT H16 1 N23 CONECT H17 1 C29 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C31 CONECT H21 1 C31 CONECT H22 1 C31 END HET 3Z1 57 HETNAM 3Z1 2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methy HETNAM 2 3Z1 l-3-[2-(methylamino)quinazolin-6-yl]benzamide FORMUL 3Z1 C25 H22 F3 N5 O2 RESIDUE 3Z2 69 CONECT N1 2 C4 C7 CONECT N3 3 C15 C17 H1 CONECT C4 3 N1 C5 C3 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C1 H2 CONECT C7 3 N1 C8 H3 CONECT C8 3 C7 C9 H4 CONECT C10 4 O2 H5 H6 H7 CONECT C13 3 C12 C14 H8 CONECT C15 3 N3 C14 N2 CONECT C17 3 N3 O4 C18 CONECT C20 3 C18 O5 N5 CONECT C21 4 N4 H9 H10 H11 CONECT C22 3 N5 C23 C27 CONECT C24 3 C23 C25 H12 CONECT C26 3 C25 C27 H13 CONECT C28 3 C19 C29 C32 CONECT O2 2 C10 C2 CONECT C2 3 O2 C3 C1 CONECT C3 3 C4 C2 H14 CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 C11 CONECT C11 4 O1 H15 H16 H17 CONECT C9 3 C5 C8 O3 CONECT O3 2 C9 C12 CONECT C12 3 C13 O3 C16 CONECT C14 3 C13 C15 H18 CONECT C16 3 C12 N2 H19 CONECT N2 2 C15 C16 CONECT O4 1 C17 CONECT C18 3 C17 C20 C19 CONECT O5 1 C20 CONECT N5 3 C20 C22 N4 CONECT C23 3 C22 C24 H20 CONECT C25 3 C24 C26 H21 CONECT C27 3 C22 C26 H22 CONECT N4 3 C21 N5 C19 CONECT C19 3 C28 C18 N4 CONECT C29 3 C28 C30 H23 CONECT C30 3 C29 N6 H24 CONECT N6 2 C30 C31 CONECT C31 3 N6 C32 H25 CONECT C32 3 C28 C31 H26 CONECT H1 1 N3 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C13 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C24 CONECT H13 1 C26 CONECT H14 1 C3 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H20 1 C23 CONECT H21 1 C25 CONECT H22 1 C27 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H25 1 C31 CONECT H26 1 C32 END HET 3Z2 69 HETNAM 3Z2 N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-m HETNAM 2 3Z2 ethyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-py HETNAM 3 3Z2 razole-4-carboxamide FORMUL 3Z2 C32 H26 N6 O5 RESIDUE 3Z3 69 CONECT C11 3 C12 C5 H1 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 C14 H3 CONECT C14 3 C13 C15 H4 CONECT C15 3 C14 C5 H5 CONECT C5 3 C11 C15 C2 CONECT C2 3 C5 N1 C1 CONECT N1 3 C2 C24 N2 CONECT C24 4 N1 H6 H7 H8 CONECT N2 3 N1 C4 C3 CONECT C4 3 N2 C6 C10 CONECT C6 3 C4 C7 H9 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C4 C9 H13 CONECT C3 3 N2 O1 C1 CONECT O1 1 C3 CONECT C1 3 C2 C3 C16 CONECT C16 3 C1 O2 C17 CONECT O2 1 C16 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 N3 C21 CONECT N3 3 C22 H14 H15 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C33 C21 CONECT C33 4 C20 H18 H19 H20 CONECT C21 3 C22 C20 C23 CONECT C23 3 C21 C29 C25 CONECT C29 3 C23 C28 H21 CONECT C28 3 C29 C27 H22 CONECT C27 3 C28 N5 C26 CONECT N5 2 C27 C31 CONECT C31 3 N5 N6 N4 CONECT N6 3 C31 C32 H23 CONECT C32 4 N6 H24 H25 H26 CONECT N4 2 C31 C30 CONECT C30 3 N4 C26 H27 CONECT C26 3 C27 C30 C25 CONECT C25 3 C23 C26 F1 CONECT F1 1 C25 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 C15 CONECT H6 1 C24 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 N3 CONECT H15 1 N3 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C33 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 C29 CONECT H22 1 C28 CONECT H23 1 N6 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C30 END HET 3Z3 69 HETNAM 3Z3 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]- HETNAM 2 3Z3 4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-p HETNAM 3 3Z3 yrazol-3-one FORMUL 3Z3 C33 H27 F1 N6 O2 RESIDUE 3Z4 67 CONECT C32 4 N4 H1 H2 H3 CONECT N4 3 C32 C24 H4 CONECT C24 3 N4 N3 S1 CONECT N3 2 C24 C22 CONECT S1 2 C24 C23 CONECT C23 3 S1 C28 C22 CONECT C28 3 C23 C27 H5 CONECT C22 3 N3 C23 C25 CONECT C25 3 C22 C26 H6 CONECT C26 3 C25 C27 H7 CONECT C27 3 C28 C26 C16 CONECT C16 3 C27 C17 C21 CONECT C17 3 C16 N5 C18 CONECT N5 3 C17 H8 H9 CONECT C21 3 C16 C29 C20 CONECT C29 4 C21 H10 H11 H12 CONECT C20 3 C21 C19 H13 CONECT C19 3 C20 C18 H14 CONECT C18 3 C17 C19 C30 CONECT C30 3 C18 O2 C13 CONECT O2 1 C30 CONECT C13 3 C30 C15 C14 CONECT C15 3 C13 O1 N2 CONECT O1 1 C15 CONECT N2 3 C15 C7 N1 CONECT C7 3 N2 C8 C12 CONECT C8 3 C7 C9 H15 CONECT C9 3 C8 C10 H16 CONECT C10 3 C9 C11 H17 CONECT C11 3 C10 C12 H18 CONECT C12 3 C7 C11 H19 CONECT N1 3 N2 C31 C14 CONECT C31 4 N1 H20 H21 H22 CONECT C14 3 C13 N1 C1 CONECT C1 3 C14 C2 C6 CONECT C2 3 C1 C3 H23 CONECT C3 3 C2 C4 H24 CONECT C4 3 C3 C5 H25 CONECT C5 3 C4 C6 H26 CONECT C6 3 C1 C5 H27 CONECT H1 1 C32 CONECT H2 1 C32 CONECT H3 1 C32 CONECT H4 1 N4 CONECT H5 1 C28 CONECT H6 1 C25 CONECT H7 1 C26 CONECT H8 1 N5 CONECT H9 1 N5 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H13 1 C20 CONECT H14 1 C19 CONECT H15 1 C8 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C31 CONECT H21 1 C31 CONECT H22 1 C31 CONECT H23 1 C2 CONECT H24 1 C3 CONECT H25 1 C4 CONECT H26 1 C5 CONECT H27 1 C6 END HET 3Z4 67 HETNAM 3Z4 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol HETNAM 2 3Z4 -6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyr HETNAM 3 3Z4 azol-3-one FORMUL 3Z4 C32 H27 N5 O2 S1 RESIDUE 3Z5 68 CONECT C27 3 C25 C30 H1 CONECT C25 3 C27 C28 C26 CONECT C28 3 C25 C31 H2 CONECT C31 3 C28 C32 H3 CONECT C32 3 C31 C34 N4 CONECT C34 4 C32 H4 H5 H6 CONECT N4 2 C32 C26 CONECT C26 3 C25 N4 C29 CONECT C29 3 C26 C33 H7 CONECT C33 3 C29 C30 H8 CONECT C30 3 C27 C33 C12 CONECT C12 3 C30 C13 C11 CONECT C13 3 C12 N3 C8 CONECT N3 3 C13 H9 H10 CONECT C11 3 C12 C14 C10 CONECT C14 4 C11 H11 H12 H13 CONECT C10 3 C11 C9 H14 CONECT C9 3 C10 C8 H15 CONECT C8 3 C13 C9 C7 CONECT C7 3 C8 O2 C1 CONECT O2 1 C7 CONECT C1 3 C7 C3 C2 CONECT C3 3 C1 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C4 N1 CONECT C4 3 N2 C15 C19 CONECT C15 3 C4 C16 H16 CONECT C16 3 C15 C17 H17 CONECT C17 3 C16 C18 H18 CONECT C18 3 C17 C19 H19 CONECT C19 3 C4 C18 H20 CONECT N1 3 N2 C5 C2 CONECT C5 4 N1 H21 H22 H23 CONECT C2 3 C1 N1 C6 CONECT C6 3 C2 C20 C24 CONECT C20 3 C6 C21 H24 CONECT C21 3 C20 C22 H25 CONECT C22 3 C21 C23 H26 CONECT C23 3 C22 C24 H27 CONECT C24 3 C6 C23 H28 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C31 CONECT H4 1 C34 CONECT H5 1 C34 CONECT H6 1 C34 CONECT H7 1 C29 CONECT H8 1 C33 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C10 CONECT H15 1 C9 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 C5 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C22 CONECT H27 1 C23 CONECT H28 1 C24 END HET 3Z5 68 HETNAM 3Z5 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1 HETNAM 2 3Z5 -methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one FORMUL 3Z5 C34 H28 N4 O2 RESIDUE 3Z6 56 CONECT F1 1 C23 CONECT C23 4 F1 F2 F3 C9 CONECT F2 1 C23 CONECT F3 1 C23 CONECT C9 3 C23 C8 C10 CONECT C8 3 C9 C7 H1 CONECT C10 3 C9 C11 H2 CONECT C11 3 C10 F4 C12 CONECT F4 1 C11 CONECT C12 3 C11 C7 H3 CONECT C7 3 C8 C12 C22 CONECT C22 4 C7 C21 H4 H5 CONECT C21 3 C22 O1 N4 CONECT O1 1 C21 CONECT N4 3 C21 C15 C14 CONECT C15 4 N4 C16 H6 H20 CONECT C16 4 C15 C13 H7 H21 CONECT C13 3 C16 C20 C14 CONECT C20 3 C13 C17 H8 CONECT C14 3 N4 C13 C19 CONECT C19 3 C14 C18 H9 CONECT C18 3 C19 C17 H10 CONECT C17 3 C20 C18 C5 CONECT C5 3 C17 C1 C6 CONECT C1 3 C5 C2 C4 CONECT C6 3 C5 N3 H11 CONECT N3 3 C6 C25 C2 CONECT C25 4 N3 H12 H13 H14 CONECT C2 3 C1 N3 N1 CONECT N1 2 C2 C3 CONECT C3 3 N1 C24 N2 CONECT C24 4 C3 H15 H16 H17 CONECT N2 2 C3 C4 CONECT C4 3 C1 N2 N5 CONECT N5 3 C4 H18 H19 CONECT H1 1 C8 CONECT H2 1 C10 CONECT H3 1 C12 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C20 CONECT H9 1 C19 CONECT H10 1 C18 CONECT H11 1 C6 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 N5 CONECT H19 1 N5 CONECT H20 1 C15 CONECT H21 1 C16 END HET 3Z6 56 HETNAM 3Z6 1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5 HETNAM 2 3Z6 -yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluor HETNAM 3 3Z6 omethyl)phenyl]ethanone FORMUL 3Z6 C25 H21 F4 N5 O1 RESIDUE 3Z7 17 CONECT C1 3 C2 C3 O7 CONECT C2 3 C1 C5 H11 CONECT C3 3 C1 C4 O9 CONECT C4 3 C3 C6 H12 CONECT C5 3 C2 C6 BR8 CONECT C6 3 C4 C5 H13 CONECT O7 2 C1 C10 CONECT BR8 1 C5 CONECT O9 2 C3 H14 CONECT C10 4 O7 H15 H16 H17 CONECT H11 1 C2 CONECT H12 1 C4 CONECT H13 1 C6 CONECT H14 1 O9 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C10 END HET 3Z7 17 HETNAM 3Z7 4-bromo-2-methoxyphenol FORMUL 3Z7 C7 H7 Br1 O2 RESIDUE 3Z8 20 CONECT C12 4 C4 C9 H19 H20 CONECT C1 3 C2 N3 O6 CONECT C2 3 C1 C4 C5 CONECT N3 3 C1 C9 H13 CONECT C4 3 C12 C2 C7 CONECT C5 3 C2 C8 H14 CONECT O6 1 C1 CONECT C7 3 C4 C10 H15 CONECT C8 3 C5 C10 CL CONECT C9 4 C12 N3 H17 H16 CONECT C10 3 C7 C8 H18 CONECT CL 1 C8 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H13 1 N3 CONECT H14 1 C5 CONECT H15 1 C7 CONECT H17 1 C9 CONECT H16 1 C9 CONECT H18 1 C10 END HET 3Z8 20 HETNAM 3Z8 7-chloro-3,4-dihydroisoquinolin-1(2H)-one FORMUL 3Z8 C9 H8 Cl1 N1 O1 RESIDUE 3Z9 87 CONECT C13 4 C15 N12 C14 H57 CONECT C18 4 C19 C22 N17 H58 CONECT C15 3 C13 O16 N17 CONECT C19 4 C18 C20 H60 H59 CONECT C20 4 C19 C21 H62 H61 CONECT C21 4 C20 N17 H64 H63 CONECT C22 3 C18 C32 C36 CONECT C23 3 C24 C14 H65 CONECT C24 3 C23 C25 O30 CONECT C34 3 C33 C35 H75 CONECT C27 3 C14 C26 H67 CONECT C33 3 C34 C32 N43 CONECT C1 3 C4 C6 H48 CONECT C2 3 C3 C5 H49 CONECT C3 3 C2 C4 H50 CONECT C4 3 C1 C3 N12 CONECT C5 3 C2 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N8 O11 CONECT N8 3 C7 C9 H51 CONECT C9 4 N8 C10 H53 H52 CONECT C10 4 C5 C9 H55 H54 CONECT O11 1 C7 CONECT N12 3 C13 C4 H56 CONECT C14 3 C13 C23 C27 CONECT O16 1 C15 CONECT N17 3 C18 C15 C21 CONECT C25 3 C24 C26 O28 CONECT C26 3 C27 C25 H66 CONECT O28 2 C25 C29 CONECT C29 4 O28 H68 H69 H70 CONECT O30 2 C24 C31 CONECT C31 4 O30 H72 H71 H73 CONECT C32 3 C22 C33 H74 CONECT C35 3 C34 C36 H76 CONECT C36 3 C22 C35 S37 CONECT S37 4 C36 C38 O39 O40 CONECT C38 4 S37 C41 C42 H77 CONECT O39 1 S37 CONECT O40 1 S37 CONECT C41 4 C38 H78 H79 H80 CONECT C42 4 C38 H83 H81 H82 CONECT N43 3 C33 C44 H84 CONECT C44 3 N43 O45 O46 CONECT O45 2 C44 C47 CONECT O46 1 C44 CONECT C47 4 O45 H85 H87 H86 CONECT H57 1 C13 CONECT H58 1 C18 CONECT H60 1 C19 CONECT H59 1 C19 CONECT H62 1 C20 CONECT H61 1 C20 CONECT H64 1 C21 CONECT H63 1 C21 CONECT H65 1 C23 CONECT H75 1 C34 CONECT H67 1 C27 CONECT H48 1 C1 CONECT H49 1 C2 CONECT H50 1 C3 CONECT H51 1 N8 CONECT H53 1 C9 CONECT H52 1 C9 CONECT H55 1 C10 CONECT H54 1 C10 CONECT H56 1 N12 CONECT H66 1 C26 CONECT H68 1 C29 CONECT H69 1 C29 CONECT H70 1 C29 CONECT H72 1 C31 CONECT H71 1 C31 CONECT H73 1 C31 CONECT H74 1 C32 CONECT H76 1 C35 CONECT H77 1 C38 CONECT H78 1 C41 CONECT H79 1 C41 CONECT H80 1 C41 CONECT H83 1 C42 CONECT H81 1 C42 CONECT H82 1 C42 CONECT H84 1 N43 CONECT H85 1 C47 CONECT H87 1 C47 CONECT H86 1 C47 END HET 3Z9 87 HETNAM 3Z9 methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-o HETNAM 2 3Z9 xo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrr HETNAM 3 3Z9 olidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate FORMUL 3Z9 C34 H40 N4 O8 S1 RESIDUE 3ZA 33 CONECT O6 2 N2 H1 CONECT C5 4 C8 C4 H2 H3 CONECT C3 4 C7 C2 C4 H4 CONECT O2 2 C6 H5 CONECT O1 1 C6 CONECT C7 3 C3 O3 O4 CONECT C8 3 C5 O5 N2 CONECT C1 4 C2 N1 C6 H6 CONECT C2 4 C3 C1 H7 H8 CONECT C4 4 C5 C3 H9 H10 CONECT N1 3 C1 H11 H12 CONECT C6 3 O2 O1 C1 CONECT O3 1 C7 CONECT O4 2 C7 H14 CONECT O5 1 C8 CONECT N2 3 O6 C8 C9 CONECT C9 4 N2 H15 H16 H17 CONECT H1 1 O6 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C3 CONECT H5 1 O2 CONECT H6 1 C1 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H14 1 O4 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C9 END HET 3ZA 33 HETNAM 3ZA (4R)-4-{3-[hydroxy(methyl)amino]-3-oxopropyl}-L-glutami HETNAM 2 3ZA c acid FORMUL 3ZA C9 H16 N2 O6 RESIDUE 3ZB 19 CONECT C1 3 C2 N3 C4 CONECT C2 3 C1 C5 C6 CONECT N3 3 C1 C7 H14 CONECT C4 3 C1 C8 H15 CONECT C5 3 C2 C7 H16 CONECT C6 3 C2 C9 H17 CONECT C7 3 N3 C5 C10 CONECT C8 3 C4 C9 H18 CONECT C9 3 C6 C8 CL CONECT C10 3 C7 O12 O13 CONECT CL 1 C9 CONECT O12 2 C10 H19 CONECT O13 1 C10 CONECT H14 1 N3 CONECT H15 1 C4 CONECT H16 1 C5 CONECT H17 1 C6 CONECT H18 1 C8 CONECT H19 1 O12 END HET 3ZB 19 HETNAM 3ZB 5-chloro-1H-indole-2-carboxylic acid FORMUL 3ZB C9 H6 Cl1 N1 O2 RESIDUE 3ZE 39 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 O6 CONECT C8 3 N9 N7 H1 CONECT N1 3 C6 C2 H2 CONECT N2 3 C2 H3 H4 CONECT N3 2 C4 C2 CONECT OAF 2 PAX H5 CONECT PAX 4 OAF OAG OAD CAI CONECT OAG 2 PAX H6 CONECT OAD 1 PAX CONECT CAI 4 PAX CAO H7 H8 CONECT CAO 3 CAI OAB NAV CONECT OAB 1 CAO CONECT NAV 3 CAO CAK CAJ CONECT CAK 4 NAV CAU H9 H10 CONECT CAJ 4 NAV CAT H11 H12 CONECT CAT 4 CAJ OAE CAU H13 CONECT OAE 2 CAT H14 CONECT CAU 4 CAK CAT N9 H15 CONECT N9 3 C4 C8 CAU CONECT C2 3 N1 N2 N3 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT H1 1 C8 CONECT H2 1 N1 CONECT H3 1 N2 CONECT H4 1 N2 CONECT H5 1 OAF CONECT H6 1 OAG CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAJ CONECT H12 1 CAJ CONECT H13 1 CAT CONECT H14 1 OAE CONECT H15 1 CAU END HET 3ZE 39 HETNAM 3ZE {2-[(3S,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl) HETNAM 2 3ZE -4-hydroxypyrrolidin-1-yl]-2-oxoethyl}phosphonic acid FORMUL 3ZE C11 H15 N6 O6 P1 RESIDUE 3ZF 38 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CAT CONECT OAB 1 CAO CONECT OAD 2 PAW HOAD CONECT OAE 2 PAW HOAE CONECT OAF 1 PAW CONECT CAH 4 CAI CAT HAH HAHA CONECT CAI 4 CAH NAU HAI HAIA CONECT CAJ 4 CAO PAW HAJ HAJA CONECT CAK 4 CAT NAU HAK HAKA CONECT CAO 3 OAB CAJ NAU CONECT CAT 4 N9 CAH CAK HAT CONECT NAU 3 CAI CAK CAO CONECT PAW 4 OAD OAE OAF CAJ CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAT 1 CAT END HET 3ZF 38 HETNAM 3ZF {2-[(3S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)pyr HETNAM 2 3ZF rolidin-1-yl]-2-oxoethyl}phosphonic acid FORMUL 3ZF C11 H15 N6 O5 P1 RESIDUE 3ZG 40 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 C10 CONECT N1 3 C2 C3 H3 CONECT C7 3 C6 N2 H4 CONECT C8 3 N2 C9 H5 CONECT N2 2 C7 C8 CONECT C9 3 C8 C10 H6 CONECT C10 3 C6 C9 C11 CONECT C11 3 C10 C3 H7 CONECT C12 4 N3 C13 H8 H9 CONECT N3 3 C12 C15 C CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 H12 H13 CONECT C15 4 N3 C14 H14 H15 CONECT O1 1 C2 CONECT C2 3 N1 O1 N CONECT N 3 C2 C1 H16 CONECT C1 4 N C H17 H18 CONECT C 3 N3 C1 O CONECT O 1 C CONECT C3 3 C4 N1 C11 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 N1 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 N CONECT H17 1 C1 CONECT H18 1 C1 END HET 3ZG 40 HETNAM 3ZG 1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]ur HETNAM 2 3ZG ea FORMUL 3ZG C16 H18 N4 O2 RESIDUE 3ZJ 76 CONECT C1 3 N2 C6 O12 CONECT C3 4 N2 C4 H1 H2 CONECT C11 4 C20 S35 H3 H4 CONECT C13 3 C16 C9 O21 CONECT C14 3 C16 C6 H5 CONECT C15 4 C26 C27 N2 H6 CONECT C16 3 C13 C14 H7 CONECT C17 4 C4 N10 H8 H9 CONECT C18 4 C7 N10 H10 H11 CONECT C20 3 C11 C28 C29 CONECT C22 4 C24 C25 H12 H13 CONECT C24 4 C22 O19 H14 H15 CONECT C25 4 C22 O23 H16 H17 CONECT C26 4 C15 H18 H19 H20 CONECT C27 4 C15 H21 H22 H23 CONECT C28 3 C20 C32 H24 CONECT C29 3 C20 C33 H25 CONECT C30 4 O21 H26 H27 H28 CONECT N2 3 C1 C3 C15 CONECT C4 4 C3 C17 C7 H29 CONECT N5 3 C7 S35 H30 CONECT C6 3 C1 C14 C8 CONECT C7 4 C18 C4 N5 H31 CONECT C8 3 C6 C9 H32 CONECT C9 3 C13 C8 O19 CONECT N10 3 C17 C18 H33 CONECT O12 1 C1 CONECT O19 2 C24 C9 CONECT O21 2 C13 C30 CONECT O23 2 C25 C31 CONECT C31 4 O23 H35 H36 H37 CONECT C32 3 C28 C34 H38 CONECT C33 3 C29 C34 H39 CONECT C34 3 C32 C33 H40 CONECT S35 4 C11 N5 O36 O37 CONECT O36 1 S35 CONECT O37 1 S35 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C4 CONECT H30 1 N5 CONECT H31 1 C7 CONECT H32 1 C8 CONECT H33 1 N10 CONECT H35 1 C31 CONECT H36 1 C31 CONECT H37 1 C31 CONECT H38 1 C32 CONECT H39 1 C33 CONECT H40 1 C34 END HET 3ZJ 76 HETNAM 3ZJ N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}me HETNAM 2 3ZJ thyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)ben HETNAM 3 3ZJ zamide FORMUL 3ZJ C27 H39 N3 O6 S1 RESIDUE 3ZK 76 CONECT C2 3 N3 C7 O15 CONECT C13 3 C16 C10 O24 CONECT C16 3 C13 C19 O28 CONECT C17 3 C19 C7 H1 CONECT C18 4 N3 C33 C34 H2 CONECT C19 3 C16 C17 H3 CONECT C20 3 C25 C9 H4 CONECT C21 3 C26 C9 H5 CONECT C22 4 C6 N14 H6 H7 CONECT C23 4 C8 N14 H8 H9 CONECT C25 3 C20 C27 H10 CONECT C26 3 C21 C27 H11 CONECT C27 3 C25 C26 C35 CONECT C29 4 C31 C32 H12 H13 CONECT S1 4 N4 C9 O11 O12 CONECT N3 3 C2 C18 C5 CONECT N4 3 S1 C8 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 4 C22 C5 C8 H17 CONECT C7 3 C2 C17 C10 CONECT C8 4 C23 N4 C6 H18 CONECT C9 3 C20 C21 S1 CONECT C10 3 C13 C7 H19 CONECT O11 1 S1 CONECT O12 1 S1 CONECT N14 3 C22 C23 H20 CONECT O15 1 C2 CONECT O24 2 C13 C31 CONECT O28 2 C16 C36 CONECT O30 2 C32 C37 CONECT C31 4 C29 O24 H22 H23 CONECT C32 4 C29 O30 H24 H25 CONECT C33 4 C18 H26 H27 H28 CONECT C34 4 C18 H29 H30 H31 CONECT C35 4 C27 H32 H33 H34 CONECT C36 4 O28 H35 H36 H37 CONECT C37 4 O30 H38 H39 H40 CONECT H1 1 C17 CONECT H2 1 C18 CONECT H3 1 C19 CONECT H4 1 C20 CONECT H5 1 C21 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C25 CONECT H11 1 C26 CONECT H12 1 C29 CONECT H13 1 C29 CONECT H14 1 N4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C6 CONECT H18 1 C8 CONECT H19 1 C10 CONECT H20 1 N14 CONECT H22 1 C31 CONECT H23 1 C31 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C33 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C34 CONECT H30 1 C34 CONECT H31 1 C34 CONECT H32 1 C35 CONECT H33 1 C35 CONECT H34 1 C35 CONECT H35 1 C36 CONECT H36 1 C36 CONECT H37 1 C36 CONECT H38 1 C37 CONECT H39 1 C37 CONECT H40 1 C37 END HET 3ZK 76 HETNAM 3ZK 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methy HETNAM 2 3ZK lphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propa HETNAM 3 3ZK n-2-yl)benzamide FORMUL 3ZK C27 H39 N3 O6 S1 RESIDUE 3ZL 36 CONECT C1 3 C2 NZ H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O13 CONECT C4 3 C3 C5 N14 CONECT C5 3 C4 H4 H5 CONECT N14 3 C4 H6 H7 CONECT N 3 CA H8 H9 CONECT CA 4 N CB C H11 CONECT CB 4 CA CG H12 H13 CONECT CG 4 CB CD H14 H15 CONECT CD 4 CG CE H16 H17 CONECT CE 4 CD NZ H18 H19 CONECT NZ 3 C1 CE H20 CONECT C 3 CA O O1 CONECT O 1 C CONECT O13 1 C3 CONECT O1 2 C H21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 N14 CONECT H7 1 N14 CONECT H8 1 N CONECT H9 1 N CONECT H11 1 CA CONECT H12 1 CB CONECT H13 1 CB CONECT H14 1 CG CONECT H15 1 CG CONECT H16 1 CD CONECT H17 1 CD CONECT H18 1 CE CONECT H19 1 CE CONECT H20 1 NZ CONECT H21 1 O1 END HET 3ZL 36 HETNAM 3ZL N~6~-[(1Z)-4-amino-3-oxopenta-1,4-dien-1-yl]-L-lysine FORMUL 3ZL C11 H19 N3 O3 RESIDUE 3ZN 76 CONECT C2 4 C3 N1 H1 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C11 4 C9 H4 H5 H6 CONECT C12 3 C13 N8 O19 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C17 H7 CONECT C15 3 C16 C17 O20 CONECT C16 3 C15 C18 O22 CONECT C17 3 C14 C15 H8 CONECT C18 3 C13 C16 H9 CONECT C21 4 O20 H10 H11 H12 CONECT C23 4 C24 O22 H13 H14 CONECT C24 4 C23 C25 H15 H16 CONECT C25 4 C24 O26 H17 H18 CONECT C27 4 O26 H19 H20 H21 CONECT C28 3 O7 N29 O30 CONECT N1 3 C2 C5 H22 CONECT C4 4 C3 C5 O7 H24 CONECT C5 4 N1 C4 H25 H26 CONECT C6 4 C3 N8 H27 H28 CONECT O7 2 C28 C4 CONECT N8 3 C12 C6 C9 CONECT C9 4 C11 N8 C10 H29 CONECT C10 4 C9 H30 H31 H32 CONECT O19 1 C12 CONECT O20 2 C15 C21 CONECT O22 2 C16 C23 CONECT O26 2 C25 C27 CONECT N29 3 C28 C31 H33 CONECT O30 1 C28 CONECT C31 4 N29 C32 H34 H35 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C36 H36 CONECT C34 3 C35 C36 H37 CONECT C35 3 C34 C37 H38 CONECT C36 3 C33 C34 H39 CONECT C37 3 C32 C35 H40 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C14 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 N1 CONECT H24 1 C4 CONECT H25 1 C5 CONECT H26 1 C5 CONECT H27 1 C6 CONECT H28 1 C6 CONECT H29 1 C9 CONECT H30 1 C10 CONECT H31 1 C10 CONECT H32 1 C10 CONECT H33 1 N29 CONECT H34 1 C31 CONECT H35 1 C31 CONECT H36 1 C33 CONECT H37 1 C34 CONECT H38 1 C35 CONECT H39 1 C36 CONECT H40 1 C37 END HET 3ZN 76 HETNAM 3ZN (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](pro HETNAM 2 3ZN pan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate FORMUL 3ZN C28 H39 N3 O6 RESIDUE 3ZP 138 CONECT C1 4 C2 C H1 H2 CONECT O1 1 C16 CONECT C2 4 C1 O2 C3 H3 CONECT O2 2 C2 C16 CONECT C3 4 C2 C4 C37 H4 CONECT O3 2 C14 H5 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 C36 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C9 O CONECT C9 4 C8 C10 C35 H9 CONECT C10 4 C9 C11 H10 H11 CONECT C11 4 C10 C12 C33 H12 CONECT C12 4 C11 C13 O4 H13 CONECT C13 4 C12 C14 C17 H14 CONECT C14 4 O3 C13 C15 H15 CONECT C15 4 C14 C16 H16 H17 CONECT C16 3 O1 O2 C15 CONECT O11 1 C34 CONECT C34 3 O11 C33 H18 CONECT C33 4 C11 C34 H19 H20 CONECT O4 2 C12 C18 CONECT C18 4 O4 O5 C19 H21 CONECT O5 2 C18 C22 CONECT C22 4 O5 C23 C21 H22 CONECT C23 4 C22 H23 H24 H25 CONECT C21 4 C22 O6 C20 H26 CONECT O6 2 C21 C24 CONECT C24 4 O6 O7 C25 H27 CONECT O7 2 C24 C28 CONECT C28 4 O7 C29 C27 H28 CONECT C29 4 C28 H29 H30 H31 CONECT C27 4 C28 O8 C26 H32 CONECT O8 2 C27 H33 CONECT C26 4 C27 O9 C30 C25 CONECT O9 2 C26 H34 CONECT C30 4 C26 H35 H36 H37 CONECT C25 4 C24 C26 H38 H39 CONECT C20 4 C21 N C19 H40 CONECT N 3 C20 C32 C31 CONECT C32 4 N H42 H43 H44 CONECT C31 4 N H45 H46 H47 CONECT C19 4 C18 C20 O10 H48 CONECT O10 2 C19 H49 CONECT C17 4 C13 H50 H51 H52 CONECT C 4 C1 H53 H54 H55 CONECT C35 4 C9 H56 H57 H58 CONECT O 1 C8 CONECT C36 4 C5 H59 H60 H61 CONECT C37 4 C3 O12 H62 H63 CONECT O12 2 C37 C38 CONECT C38 4 O12 O13 C39 H64 CONECT O13 2 C38 C42 CONECT C42 4 O13 C43 C41 H65 CONECT C43 4 C42 H66 H67 H68 CONECT C41 4 C42 O14 C40 H69 CONECT O14 2 C41 H70 CONECT C40 4 C41 O15 C39 H71 CONECT O15 2 C40 H72 CONECT C39 4 C38 C40 O16 H73 CONECT O16 2 C39 C44 CONECT C44 4 O16 H74 H75 H76 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 O3 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C34 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C21 CONECT H27 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C29 CONECT H31 1 C29 CONECT H32 1 C27 CONECT H33 1 O8 CONECT H34 1 O9 CONECT H35 1 C30 CONECT H36 1 C30 CONECT H37 1 C30 CONECT H38 1 C25 CONECT H39 1 C25 CONECT H40 1 C20 CONECT H42 1 C32 CONECT H43 1 C32 CONECT H44 1 C32 CONECT H45 1 C31 CONECT H46 1 C31 CONECT H47 1 C31 CONECT H48 1 C19 CONECT H49 1 O10 CONECT H50 1 C17 CONECT H51 1 C17 CONECT H52 1 C17 CONECT H53 1 C CONECT H54 1 C CONECT H55 1 C CONECT H56 1 C35 CONECT H57 1 C35 CONECT H58 1 C35 CONECT H59 1 C36 CONECT H60 1 C36 CONECT H61 1 C36 CONECT H62 1 C37 CONECT H63 1 C37 CONECT H64 1 C38 CONECT H65 1 C42 CONECT H66 1 C43 CONECT H67 1 C43 CONECT H68 1 C43 CONECT H69 1 C41 CONECT H70 1 O14 CONECT H71 1 C40 CONECT H72 1 O15 CONECT H73 1 C39 CONECT H74 1 C44 CONECT H75 1 C44 CONECT H76 1 C44 END HET 3ZP 138 HETSYN 3ZP Macrocin, Tylosin C HETNAM 3ZP 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R) HETNAM 2 3ZP -4-(dimethylamino)-5-[(2S,4R,5S,6S)-4,6-dimethyl-4,5-bi HETNAM 3 3ZP s(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl] HETNAM 4 3ZP oxy-16-ethyl-15-[[(2R,3R,4R,5S,6R)-3-methoxy-6-methyl-4 HETNAM 5 3ZP ,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-5,9,13-trimethyl-4 HETNAM 6 3ZP -oxidanyl-2,10-bis(oxidanylidene)-1-oxacyclohexadeca-11 HETNAM 7 3ZP ,13-dien-7-yl]ethanal FORMUL 3ZP C45 H75 N1 O17 RESIDUE 3ZR 80 CONECT C13 4 C14 C21 N12 H1 CONECT C14 4 C13 C15 H2 H3 CONECT C15 4 C14 C16 C20 H4 CONECT C16 4 C15 C17 H5 H6 CONECT C17 4 C16 C18 H7 H8 CONECT C18 4 C17 C19 H9 H10 CONECT C19 4 C18 C20 H11 H12 CONECT C20 4 C15 C19 H13 H14 CONECT C21 3 C13 N22 O41 CONECT C24 4 C25 C23 H15 H16 CONECT C25 3 C24 C29 C26 CONECT C27 3 C26 N28 H17 CONECT C29 3 C25 N28 O30 CONECT C31 4 C23 O32 H18 P1 CONECT O01 1 C02 CONECT C02 3 O01 O03 N12 CONECT O03 2 C02 C04 CONECT C04 4 O03 C05 H20 H21 CONECT C05 3 C04 C06 C11 CONECT C06 3 C05 C07 H22 CONECT C07 3 C06 C08 H23 CONECT C08 3 C07 C09 H24 CONECT C09 3 C08 CL C11 CONECT CL 1 C09 CONECT C11 3 C05 C09 H25 CONECT N12 3 C13 C02 H26 CONECT N22 3 C21 C23 H27 CONECT C23 4 C24 C31 N22 H28 CONECT C26 3 C25 C27 H29 CONECT N28 2 C27 C29 CONECT O30 1 C29 CONECT O32 2 C31 H30 CONECT O41 1 C21 CONECT H1 1 C13 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C27 CONECT H18 1 C31 CONECT H20 1 C04 CONECT H21 1 C04 CONECT H22 1 C06 CONECT H23 1 C07 CONECT H24 1 C08 CONECT H25 1 C11 CONECT H26 1 N12 CONECT H27 1 N22 CONECT H28 1 C23 CONECT H29 1 C26 CONECT H30 1 O32 CONECT P1 4 C31 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 C7 CONECT O3 2 P1 C5 CONECT C5 4 O3 C6 H19 H31 CONECT C6 4 C5 H32 H33 H34 CONECT C7 4 O2 C8 H35 H36 CONECT C8 4 C7 H37 H38 H39 CONECT H19 1 C5 CONECT H31 1 C5 CONECT H32 1 C6 CONECT H33 1 C6 CONECT H34 1 C6 CONECT H35 1 C7 CONECT H36 1 C7 CONECT H37 1 C8 CONECT H38 1 C8 CONECT H39 1 C8 END HET 3ZR 80 HETNAM 3ZR diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}- HETNAM 2 3ZR 3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrr HETNAM 3 3ZR ol-3-yl)propyl]phosphonate FORMUL 3ZR C28 H39 Cl1 N3 O8 P1 RESIDUE 3ZW 51 CONECT C4 4 C5 C3 O4 H1 CONECT C5 4 C4 C6 O5 H2 CONECT C6 4 C5 O6 H3 H4 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H5 H6 H7 CONECT N2 3 C7 C2 H8 CONECT C3 4 C4 C2 O3 H9 CONECT O7 1 C7 CONECT C2 4 N2 C3 C1 H10 CONECT O3 2 C3 H11 CONECT C1 4 C2 O1 O5 H12 CONECT O1 2 C1 H13 CONECT O5 2 C5 C1 CONECT O6 2 C6 H14 CONECT O4 2 C4 CAW CONECT CAW 4 O4 OAN CAT H15 CONECT OAN 2 CAW CAY CONECT CAT 4 CAW OAG CAU H16 CONECT OAG 2 CAT H17 CONECT CAU 4 CAT OAH CAY H18 CONECT OAH 2 CAU H19 CONECT CAY 4 OAN CAU CAQ H20 CONECT CAQ 4 CAY OAE CAJ H21 CONECT OAE 2 CAQ H22 CONECT CAJ 4 CAQ OAC H23 H24 CONECT OAC 2 CAJ H25 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N2 CONECT H9 1 C3 CONECT H10 1 C2 CONECT H11 1 O3 CONECT H12 1 C1 CONECT H13 1 O1 CONECT H14 1 O6 CONECT H15 1 CAW CONECT H16 1 CAT CONECT H17 1 OAG CONECT H18 1 CAU CONECT H19 1 OAH CONECT H20 1 CAY CONECT H21 1 CAQ CONECT H22 1 OAE CONECT H23 1 CAJ CONECT H24 1 CAJ CONECT H25 1 OAC END HET 3ZW 51 HETSYN 3ZW Galf-GlcNAc HETNAM 3ZW 2-(acetylamino)-2-deoxy-4-O-beta-D-galactofuranosyl-alp HETNAM 2 3ZW ha-D-glucopyranose FORMUL 3ZW C14 H25 N1 O11 RESIDUE 3ZZ 75 CONECT CHA 3 C1A C4D H1 CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA H2 H3 CONECT CBA 4 CAA CGA H4 H5 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H6 CONECT C3A 3 C2A CMA C4A CONECT CMA 4 C3A H7 H8 H9 CONECT C4A 3 C3A NA CHB CONECT NA 3 C1A C4A IN CONECT CHB 3 C4A C1B H10 CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B H11 H12 H13 CONECT C3B 3 C2B CAB C4B CONECT CAB 3 C3B CBB H14 CONECT CBB 3 CAB H15 H16 CONECT C4B 3 C3B NB CHC CONECT NB 3 C1B C4B IN CONECT CHC 3 C4B C1C H17 CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C H18 H19 H20 CONECT C3C 3 C2C CAC C4C CONECT CAC 3 C3C CBC H21 CONECT CBC 3 CAC H22 H23 CONECT C4C 3 C3C NC CHD CONECT NC 3 C1C C4C IN CONECT CHD 3 C4C C1D H24 CONECT C1D 3 CHD C2D ND CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D H25 H26 H27 CONECT C3D 3 C2D CAD C4D CONECT CAD 4 C3D CBD H28 H29 CONECT CBD 4 CAD CGD H30 H31 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H32 CONECT O2D 1 CGD CONECT C4D 3 CHA C3D ND CONECT ND 3 C1D C4D IN CONECT IN 4 NA NB NC ND CONECT H1 1 CHA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CBA CONECT H5 1 CBA CONECT H6 1 O2A CONECT H7 1 CMA CONECT H8 1 CMA CONECT H9 1 CMA CONECT H10 1 CHB CONECT H11 1 CMB CONECT H12 1 CMB CONECT H13 1 CMB CONECT H14 1 CAB CONECT H15 1 CBB CONECT H16 1 CBB CONECT H17 1 CHC CONECT H18 1 CMC CONECT H19 1 CMC CONECT H20 1 CMC CONECT H21 1 CAC CONECT H22 1 CBC CONECT H23 1 CBC CONECT H24 1 CHD CONECT H25 1 CMD CONECT H26 1 CMD CONECT H27 1 CMD CONECT H28 1 CAD CONECT H29 1 CAD CONECT H30 1 CBD CONECT H31 1 CBD CONECT H32 1 O1D END HET 3ZZ 75 HETNAM 3ZZ PROTOPORPHYRIN IX CONTAINING INDIUM FORMUL 3ZZ C34 H32 In1 N4 O4 RESIDUE 400 66 CONECT C1 3 N2 C4 N9 CONECT N2 2 C1 N3 CONECT N3 3 N2 C5 H3 CONECT C4 3 C1 C5 S8 CONECT C5 3 N3 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 S8 C25 CONECT S8 2 C4 C7 CONECT N9 3 C1 C10 H9 CONECT C10 3 N9 C11 O12 CONECT C11 3 C10 C13 C17 CONECT O12 1 C10 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 H17 CONECT N18 3 C15 C19 C23 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C24 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 N18 C22 H231 H232 CONECT C24 4 N21 H241 H242 H243 CONECT C25 3 C7 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 H27 CONECT C28 4 N27 C29 C30 H28 CONECT C29 3 C28 C31 C35 CONECT C30 4 C28 C36 H301 H302 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C29 C34 H35 CONECT C36 4 C30 H361 H362 H363 CONECT H9 1 N9 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H27 1 N27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET 400 66 HETSYN 400 PHA-828300 HETNAM 400 3-({[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]CARBONYL}AMINO)-N HETNAM 2 400 -[(1R)-1-PHENYLPROPYL]-1H-THIENO[3,2-C]PYRAZOLE-5-CARBO HETNAM 3 400 XAMIDE FORMUL 400 C27 H30 N6 O2 S1 RESIDUE 401 51 CONECT O22 2 C1 HO22 CONECT O23 1 C1 CONECT C1 3 O22 O23 C2 CONECT C2 4 C1 C3 C5 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C2 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 C10 O30 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O30 2 C9 C21 CONECT C21 4 O30 H21 H21A H21B CONECT C12 4 C8 N24 H12 H12A CONECT N24 3 C12 C13 HN24 CONECT C13 3 N24 O25 C14 CONECT O25 1 C13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 F26 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C17 F27 F28 F29 CONECT F26 1 C15 CONECT F27 1 C20 CONECT F28 1 C20 CONECT F29 1 C20 CONECT HO22 1 O22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN24 1 N24 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 END HET 401 51 HETSYN 401 (S)-2-{3-[(2-fluoro-4-trifluoromethylbenzoylamino)methy HETSYN 2 401 l]-4-methoxybenzyl} butyric acid HETNAM 401 (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbon HETNAM 2 401 yl}amino)methyl]-4-methoxybenzyl}butanoic acid FORMUL 401 C21 H21 F4 N1 O4 RESIDUE 403 53 CONECT C1 4 C2 C3 O21 H1 CONECT C2 3 C1 N4 O10 CONECT C3 4 C1 C6 O22 H3 CONECT N4 3 C2 C11 C12 CONECT N5 3 C13 C14 C151 CONECT C6 3 C3 O17 N20 CONECT S8 2 C9 C15 CONECT C9 3 S8 C18 C23 CONECT O10 1 C2 CONECT C11 4 N4 C14 H11 H11A CONECT C12 4 N4 C13 H12 H12A CONECT C13 4 N5 C12 H13 H13A CONECT C14 4 N5 C11 H14 H14A CONECT C15 3 S8 C19 H15 CONECT O17 1 C6 CONECT C18 3 C9 C19 H18 CONECT C19 3 C15 C18 H19 CONECT N20 3 C6 C25 HN20 CONECT O21 2 C1 HO21 CONECT O22 2 C3 HO22 CONECT C23 4 C9 C25 H23 H23A CONECT C25 4 N20 C23 H25 H25A CONECT H1 1 C1 CONECT H3 1 C3 CONECT C151 3 N5 C181 C191 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT C16 3 C17 C20 H21 CONECT C17 3 C16 C181 H22 CONECT C181 3 C151 C17 H231 CONECT C191 3 C151 C20 CL1 CONECT C20 3 C16 C191 H24 CONECT CL1 1 C191 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H231 1 C181 CONECT H24 1 C20 END HET 403 53 HETNAM 403 (2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydr HETNAM 2 403 oxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide FORMUL 403 C20 H24 Cl1 N3 O4 S1 RESIDUE 404 52 CONECT C1 3 C2 N6 N13 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 N4 C9 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N21 CONECT N6 2 C1 C5 CONECT N7 3 C2 N8 HN7 CONECT N8 2 N7 C9 CONECT C9 3 C3 N8 C10 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H11 H11A H11B CONECT C12 4 C10 H12 H12A H12B CONECT N13 3 C1 C14 HN13 CONECT C14 4 N13 C15 H14 H14A CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C5 C22 HN21 CONECT C22 4 N21 C23 C25 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT C25 4 C22 O26 H25 H25A CONECT O26 2 C25 HO26 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HO26 1 O26 CONECT HN7 1 N7 END HET 404 52 HETNAM 404 (2R)-2-{[7-(benzylamino)-3-(propan-2-yl)-1H-pyrazolo[4, HETNAM 2 404 3-d]pyrimidin-5-yl]amino}butan-1-ol FORMUL 404 C19 H26 N6 O1 RESIDUE 405 37 CONECT F2 1 C15 CONECT C15 4 F2 F F1 C12 CONECT F 1 C15 CONECT F1 1 C15 CONECT C12 3 C15 C11 C13 CONECT C11 3 C12 C10 H1 CONECT C10 3 C11 C9 H2 CONECT C13 3 C12 C14 H3 CONECT C14 3 C13 C9 H4 CONECT C9 3 C10 C14 O CONECT O 2 C9 C6 CONECT C6 4 O C7 C3 H5 CONECT C7 4 C6 C8 H6 H7 CONECT C8 4 C7 N H8 H9 CONECT N 3 C8 H10 H11 CONECT C3 3 C6 C2 C4 CONECT C2 3 C3 C1 H13 CONECT C1 3 C2 C H14 CONECT C4 3 C3 C5 H15 CONECT C5 3 C4 C H16 CONECT C 3 C1 C5 H17 CONECT H1 1 C11 CONECT H2 1 C10 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 N CONECT H11 1 N CONECT H13 1 C2 CONECT H14 1 C1 CONECT H15 1 C4 CONECT H16 1 C5 CONECT H17 1 C END HET 405 37 HETSYN 405 (S)-Norfluoxetine HETNAM 405 (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-am HETNAM 2 405 ine FORMUL 405 C16 H16 F3 N1 O1 RESIDUE 406 73 CONECT C1 3 C2 C6 C41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 F8 F9 F10 CONECT F8 1 C7 CONECT F9 1 C7 CONECT F10 1 C7 CONECT C11 4 C4 N12 H111 H112 CONECT N12 3 C11 C13 C16 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 N17 H15 CONECT C16 4 N12 C15 H161 H162 CONECT N17 3 C15 C18 C19 CONECT C18 4 N17 H181 H182 H183 CONECT C19 4 N17 H191 H192 H193 CONECT N20 2 C21 C25 CONECT C21 3 N20 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 3 N20 C24 H25 CONECT C26 3 C24 N27 C31 CONECT N27 2 C26 C28 CONECT C28 3 N27 N29 N32 CONECT N29 2 C28 C30 CONECT C30 3 N29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT N32 3 C28 C38 H32 CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 N40 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 C39 CONECT C38 3 N32 C33 C37 CONECT C39 4 C37 H391 H392 H393 CONECT N40 3 C34 C41 H40 CONECT C41 3 C1 N40 O42 CONECT O42 1 C41 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H33 1 C33 CONECT H32 1 N32 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H25 1 C25 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H40 1 N40 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H6 1 C6 END HET 406 73 HETSYN 406 INNO-406 HETNAM 406 N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[( HETNAM 2 406 3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUO HETNAM 3 406 ROMETHYL)BENZAMIDE FORMUL 406 C30 H31 F3 N8 O1 RESIDUE 408 37 CONECT F 1 C15 CONECT O 2 C9 C2 CONECT N 3 C H1 H2 CONECT C11 3 C12 C10 H4 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C9 H6 CONECT C15 4 F C12 F2 F1 CONECT F2 1 C15 CONECT F1 1 C15 CONECT C10 3 C11 C9 H7 CONECT C9 3 O C14 C10 CONECT C2 4 O C1 C3 H8 CONECT C1 4 C2 C H9 H10 CONECT C 4 N C1 H11 H12 CONECT C3 3 C2 C8 C4 CONECT C8 3 C3 C7 H13 CONECT C7 3 C8 C6 H14 CONECT C6 3 C7 C5 H15 CONECT C5 3 C6 C4 H16 CONECT C4 3 C3 C5 H17 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 C11 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C10 CONECT H8 1 C2 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C CONECT H12 1 C CONECT H13 1 C8 CONECT H14 1 C7 CONECT H15 1 C6 CONECT H16 1 C5 CONECT H17 1 C4 END HET 408 37 HETSYN 408 (R)-Norfluoxetine HETNAM 408 (3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-am HETNAM 2 408 ine FORMUL 408 C16 H16 F3 N1 O1 RESIDUE 409 47 CONECT O8 1 C4 CONECT C4 3 O8 C3 N5 CONECT C3 4 C4 C2 N7 H1 CONECT C2 4 C3 C1 O6 H2 CONECT C1 4 C2 H3 H4 H5 CONECT O6 2 C2 H6 CONECT N7 3 C3 H7 H8 CONECT N5 3 C4 S9 H10 CONECT S9 4 N5 O10 O11 C12 CONECT O10 1 S9 CONECT O11 1 S9 CONECT C12 3 S9 C13 C17 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 C16 H13 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H14 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 C27 CONECT C22 3 C21 C23 N24 CONECT C23 3 C18 C22 H17 CONECT C27 3 C21 N28 N26 CONECT N28 3 C27 H18 H19 CONECT N26 2 C27 C25 CONECT C25 3 N26 N24 H20 CONECT N24 2 C22 C25 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 O6 CONECT H7 1 N7 CONECT H8 1 N7 CONECT H10 1 N5 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C23 CONECT H18 1 N28 CONECT H19 1 N28 CONECT H20 1 C25 END HET 409 47 HETNAM 409 N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threon HETNAM 2 409 inamide FORMUL 409 C18 H19 N5 O4 S1 RESIDUE 40A 39 CONECT C' 3 O1' C5' OXT CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C8' CONECT N1' 3 C2' HN1' HNXT CONECT O1' 1 C' CONECT C2' 4 N1' C2M C3' H22' CONECT C2M 4 C2' H2M H2MA H2MB CONECT C3' 4 C2' N4' H13' H23' CONECT N4' 3 C3' C5' C7' CONECT C5' 4 C' N4' H15' H25' CONECT C7' 3 N4' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 N9 C7' H18' H28' CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN1' 1 N1' CONECT H22' 1 C2' CONECT H13' 1 C3' CONECT H23' 1 C3' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H18' 1 C8' CONECT H28' 1 C8' CONECT H2M 1 C2M CONECT H2MA 1 C2M CONECT H2MB 1 C2M CONECT OXT 2 C' HXT CONECT HNXT 1 N1' CONECT HXT 1 OXT END HET 40A 39 HETNAM 40A N-[(2S)-2-aminopropyl]-N-[(6-amino-9H-purin-9-yl)acetyl HETNAM 2 40A ]glycine FORMUL 40A C12 H17 N7 O3 RESIDUE 40B 46 CONECT OAD 1 PBC CONECT PBC 4 OAD OAE OAA CBB CONECT OAE 2 PBC H1 CONECT OAA 2 PBC H2 CONECT CBB 4 PBC PBD OAC CAU CONECT PBD 4 CBB OAF OAG OAB CONECT OAF 2 PBD H3 CONECT OAG 2 PBD H4 CONECT OAB 1 PBD CONECT OAC 2 CBB H5 CONECT CAU 3 CBB CAR CAL CONECT CAR 3 CAU CAV H6 CONECT CAL 3 CAU CAJ H7 CONECT CAJ 3 CAL CAM H8 CONECT CAM 3 CAJ CAV H9 CONECT CAV 3 CAR CAM CAW CONECT CAW 3 CAV CBA CAN CONECT CBA 3 CAW CAZ H10 CONECT CAN 3 CAW CAK H11 CONECT CAK 3 CAN CAQ H12 CONECT CAQ 3 CAK CAZ H13 CONECT CAZ 3 CBA CAQ CAY CONECT CAY 3 CAZ CAP CAX CONECT CAP 3 CAY CAI H14 CONECT CAI 3 CAP CAH H15 CONECT CAH 3 CAI CAO H16 CONECT CAO 3 CAH CAX H17 CONECT CAX 3 CAY CAO H18 CONECT H1 1 OAE CONECT H2 1 OAA CONECT H3 1 OAF CONECT H4 1 OAG CONECT H5 1 OAC CONECT H6 1 CAR CONECT H7 1 CAL CONECT H8 1 CAJ CONECT H9 1 CAM CONECT H10 1 CBA CONECT H11 1 CAN CONECT H12 1 CAK CONECT H13 1 CAQ CONECT H14 1 CAP CONECT H15 1 CAI CONECT H16 1 CAH CONECT H17 1 CAO CONECT H18 1 CAX END HET 40B 46 HETNAM 40B [hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(pho HETNAM 2 40B sphonic acid) FORMUL 40B C19 H18 O7 P2 RESIDUE 40C 37 CONECT C' 3 O1' C5' OXT CONECT N1 3 C2 C6 C8' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N1' 3 C2' HN1' HNXT CONECT O1' 1 C' CONECT C2' 4 N1' C2M C3' H22' CONECT C2M 4 C2' H2M H2MA H2MB CONECT C3' 4 C2' N4' H13' H23' CONECT N4' 3 C3' C5' C7' CONECT C5' 4 C' N4' H15' H25' CONECT C7' 3 N4' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 N1 C7' H18' H28' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1' 1 N1' CONECT H22' 1 C2' CONECT H13' 1 C3' CONECT H23' 1 C3' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H18' 1 C8' CONECT H28' 1 C8' CONECT H2M 1 C2M CONECT H2MA 1 C2M CONECT H2MB 1 C2M CONECT OXT 2 C' HXT CONECT HNXT 1 N1' CONECT HXT 1 OXT END HET 40C 37 HETNAM 40C N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[(2S)-2-a HETNAM 2 40C minopropyl]glycine FORMUL 40C C11 H17 N5 O4 RESIDUE 40D 40 CONECT F2 1 C16 CONECT C16 4 F2 F F1 C13 CONECT F 1 C16 CONECT F1 1 C16 CONECT C13 3 C16 C12 C14 CONECT C12 3 C13 C11 H1 CONECT C11 3 C12 C10 H2 CONECT C14 3 C13 C15 H3 CONECT C15 3 C14 BR C10 CONECT BR 1 C15 CONECT C10 3 C11 C15 O CONECT O 2 C10 C1 CONECT H1 1 C12 CONECT H2 1 C11 CONECT H3 1 C14 CONECT C1 4 O C2 C9 H4 CONECT C2 4 C1 C3 H5 H6 CONECT C4 3 C5 C9 H7 CONECT C5 3 C4 C6 H8 CONECT C6 3 C5 C7 H9 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C1 C4 C8 CONECT C3 4 C2 N1 H12 H13 CONECT N1 3 C3 C18 H14 CONECT C18 4 N1 H15 H16 H17 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 N1 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C18 END HET 40D 40 HETNAM 40D 3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-ph HETNAM 2 40D enyl-propan-1-amine FORMUL 40D C17 H17 Br1 F3 N1 O1 RESIDUE 40F 24 CONECT O1 2 C H1 CONECT C7 4 C6 C1 H2 H3 CONECT O2 2 C4 H4 CONECT C6 4 C7 C5 H5 H6 CONECT C1 4 C7 C2 N C CONECT C5 4 C6 C3 C2 H7 CONECT C4 3 O2 C3 O3 CONECT C3 4 C5 C4 C2 H8 CONECT C2 4 C1 C5 C3 H9 CONECT O3 1 C4 CONECT N 3 C1 H10 H11 CONECT C 3 O1 C1 O CONECT O 1 C CONECT H1 1 O1 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 O2 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C5 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 N CONECT H11 1 N END HET 40F 24 HETNAM 40F (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxy HETNAM 2 40F lic acid FORMUL 40F C8 H11 N1 O4 RESIDUE 40G 40 CONECT C' 3 O1' C5' OXT CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C8' CONECT N1' 3 C2' HN1' HNXT CONECT O1' 1 C' CONECT C2' 4 N1' C2M C3' H22' CONECT C2M 4 C2' H2M H2MA H2MB CONECT C3' 4 C2' N4' H13' H23' CONECT N4' 3 C3' C5' C7' CONECT C5' 4 C' N4' H15' H25' CONECT C7' 3 N4' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 N9 C7' H18' H28' CONECT HN1 1 N1 CONECT H8 1 C8 CONECT HN1' 1 N1' CONECT H22' 1 C2' CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H13' 1 C3' CONECT H23' 1 C3' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H18' 1 C8' CONECT H28' 1 C8' CONECT H2M 1 C2M CONECT H2MA 1 C2M CONECT H2MB 1 C2M CONECT OXT 2 C' HXT CONECT HNXT 1 N1' CONECT HXT 1 OXT END HET 40G 40 HETNAM 40G N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]-N-[ HETNAM 2 40G (2S)-2-aminopropyl]glycine FORMUL 40G C12 H17 N7 O4 RESIDUE 40H 28 CONECT O1 2 C8 H1 CONECT C7 4 C6 C5 H2 H3 CONECT O2 1 C9 CONECT C6 4 C7 C5 H4 H5 CONECT C1 4 C2 C9 N C CONECT C5 4 C7 C6 C4 C CONECT C4 4 C5 C3 C2 H6 CONECT C3 4 C4 C2 C8 H7 CONECT C2 4 C1 C4 C3 H8 CONECT O3 2 C9 H9 CONECT C9 3 O2 C1 O3 CONECT N 3 C1 H10 H11 CONECT C8 3 O1 C3 O CONECT O 1 C8 CONECT C 4 C1 C5 H13 H14 CONECT H1 1 O1 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C4 CONECT H7 1 C3 CONECT H8 1 C2 CONECT H9 1 O3 CONECT H10 1 N CONECT H11 1 N CONECT H13 1 C CONECT H14 1 C END HET 40H 28 HETNAM 40H (1R,4S,5S,6S)-4-aminospiro[bicyclo[3.1.0]hexane-2,1'-cy HETNAM 2 40H clopropane]-4,6-dicarboxylic acid FORMUL 40H C10 H13 N1 O4 RESIDUE 40L 49 CONECT C13 3 C12 C14 H1 CONECT C15 3 C14 C16 H2 CONECT C17 3 C12 C16 H3 CONECT C20 4 C21 C19 H4 H5 CONECT C21 4 C20 H6 H7 H8 CONECT C24 3 C23 C25 N29 CONECT C01 3 C02 C06 H9 CONECT C02 3 C01 C03 H10 CONECT C03 3 C02 C04 H11 CONECT C04 3 C03 C05 N08 CONECT C05 3 C04 C06 C09 CONECT C06 3 C01 C05 F07 CONECT F07 1 C06 CONECT N08 2 C04 C18 CONECT C09 3 C05 O10 N11 CONECT O10 1 C09 CONECT N11 3 C09 C12 C18 CONECT C12 3 C13 C17 N11 CONECT C14 3 C13 C15 H12 CONECT C16 3 C15 C17 H13 CONECT C18 3 N08 N11 C19 CONECT C19 4 C20 C18 N22 H14 CONECT N22 3 C19 C23 H15 CONECT C23 3 C24 N22 N28 CONECT C25 3 C24 N26 N31 CONECT N26 2 C25 C27 CONECT C27 3 N26 N28 H16 CONECT N28 2 C23 C27 CONECT N29 3 C24 C30 H17 CONECT C30 3 N29 N31 H18 CONECT N31 2 C25 C30 CONECT H1 1 C13 CONECT H2 1 C15 CONECT H3 1 C17 CONECT H4 1 C20 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C01 CONECT H10 1 C02 CONECT H11 1 C03 CONECT H12 1 C14 CONECT H13 1 C16 CONECT H14 1 C19 CONECT H15 1 N22 CONECT H16 1 C27 CONECT H17 1 N29 CONECT H18 1 C30 END HET 40L 49 HETNAM 40L 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl] HETNAM 2 40L quinazolin-4(3H)-one FORMUL 40L C22 H18 F1 N7 O1 RESIDUE 40M 57 CONECT O 1 C6 CONECT C6 3 O C7 N CONECT C7 3 C6 C8 H1 CONECT C8 3 C7 H3 H4 CONECT N 3 C6 C4 H6 CONECT C4 3 N C5 C2 CONECT C5 3 C4 C3 H7 CONECT C3 3 C5 C1 H8 CONECT C1 3 C3 C H9 CONECT C 3 C1 C25 C2 CONECT C25 4 C H10 H11 H12 CONECT C2 3 C4 C N1 CONECT N1 3 C2 C12 H13 CONECT C12 3 N1 N3 N2 CONECT N3 2 C12 C11 CONECT C11 3 N3 C9 H14 CONECT C9 3 C11 C13 C10 CONECT C13 3 C9 C14 H15 CONECT N2 2 C12 C10 CONECT C10 3 C9 N2 C15 CONECT C15 3 C10 C16 H16 CONECT C16 3 C15 C14 H17 CONECT C14 3 C13 C16 C22 CONECT C22 3 C14 C21 C20 CONECT C21 3 C22 CL1 C19 CONECT CL1 1 C21 CONECT C20 3 C22 CL C18 CONECT CL 1 C20 CONECT C18 3 C20 O1 C17 CONECT O1 2 C18 C23 CONECT C23 4 O1 H18 H19 H20 CONECT C17 3 C18 C19 H21 CONECT C19 3 C21 C17 O2 CONECT O2 2 C19 C24 CONECT C24 4 O2 H22 H23 H24 CONECT H1 1 C7 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H6 1 N CONECT H7 1 C5 CONECT H8 1 C3 CONECT H9 1 C1 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 C25 CONECT H13 1 N1 CONECT H14 1 C11 CONECT H15 1 C13 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C17 CONECT H22 1 C24 CONECT H23 1 C24 CONECT H24 1 C24 END HET 40M 57 HETNAM 40M N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2 HETNAM 2 40M -yl]amino}-3-methylphenyl)prop-2-enamide FORMUL 40M C26 H22 Cl2 N4 O3 RESIDUE 40Q 39 CONECT N7 2 C23 C20 CONECT C23 3 N7 N6 N5 CONECT N6 3 C23 H1 H2 CONECT N5 3 C23 C22 H17 CONECT C22 3 N5 O5 C21 CONECT O5 1 C22 CONECT C21 3 C22 N8 C20 CONECT N8 3 C21 C18 H4 CONECT C18 4 N8 C19 C17 H6 CONECT C19 4 C18 N4 H7 H8 CONECT N4 3 C19 C20 H9 CONECT C20 3 N7 C21 N4 CONECT C17 4 C18 N3 H10 H11 CONECT N3 3 C17 C16 H12 CONECT C13 3 C26 C14 C12 CONECT C26 3 C13 C25 H13 CONECT C25 3 C26 C16 H14 CONECT C16 3 N3 C25 C15 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H16 CONECT C12 3 C13 O4 OXT CONECT O4 1 C12 CONECT H1 1 N6 CONECT H2 1 N6 CONECT H4 1 N8 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 N4 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 N3 CONECT H13 1 C26 CONECT H14 1 C25 CONECT H15 1 C15 CONECT H16 1 C14 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT CONECT H17 1 N5 END HET 40Q 39 HETNAM 40Q 4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6 HETNAM 2 40Q -yl]methyl}amino)benzoic acid FORMUL 40Q C14 H16 N6 O3 RESIDUE 40R 20 CONECT N1 3 N3 C4 C5 CONECT C2 4 C1 C3 H1 H2 CONECT N3 2 N1 C6 CONECT C4 4 N1 C3 H3 H4 CONECT C5 3 N1 N2 H5 CONECT C6 3 N3 N2 H6 CONECT C1 4 C2 H7 H8 H9 CONECT C3 4 C2 C4 H10 H11 CONECT N2 2 C5 C6 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C3 CONECT H11 1 C3 END HET 40R 20 HETNAM 40R 1-butyl-1H-1,2,4-triazole FORMUL 40R C6 H11 N3 RESIDUE 40T 39 CONECT C' 3 O1' C5' OXT CONECT N1 3 C2 C6 C8' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 H7 H7A H7B CONECT N1' 3 C2' HN1' HNXT CONECT O1' 1 C' CONECT C2' 4 N1' C2M C3' H22' CONECT C2M 4 C2' H2M H2MA H2MB CONECT C3' 4 C2' N4' H13' H23' CONECT N4' 3 C3' C5' C7' CONECT C5' 4 C' N4' H15' H25' CONECT C7' 3 N4' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 N1 C7' HXT' H28' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HN1' 1 N1' CONECT H22' 1 C2' CONECT H13' 1 C3' CONECT H23' 1 C3' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HXT' 1 C8' CONECT H28' 1 C8' CONECT H2M 1 C2M CONECT H2MA 1 C2M CONECT H2MB 1 C2M CONECT OXT 2 C' HXT CONECT HNXT 1 N1' CONECT HXT 1 OXT END HET 40T 39 HETNAM 40T N-[(2S)-2-aminopropyl]-N-[(5-methyl-2,4-dioxo-3,4-dihyd HETNAM 2 40T ropyrimidin-1(2H)-yl)acetyl]glycine FORMUL 40T C12 H18 N4 O5 RESIDUE 40U 62 CONECT C13 3 N1 O1 C14 CONECT C18 4 C19 C20 C12 H1 CONECT C17 4 C16 C15 H2 H3 CONECT C16 4 C17 C15 H4 H5 CONECT C15 4 C17 C16 C14 H6 CONECT C19 4 C18 H7 H8 H9 CONECT C20 4 C18 H10 H11 H12 CONECT C21 4 C7 H13 H14 H15 CONECT C22 4 C7 H16 H17 H18 CONECT C11 3 C12 N O CONECT C12 4 C18 C11 N1 H19 CONECT CL 1 C CONECT C 3 CL C5 C1 CONECT C5 3 C C4 H20 CONECT C4 3 C5 C3 H21 CONECT C3 3 C4 C2 C6 CONECT C2 3 C3 C1 H22 CONECT C1 3 C C2 H23 CONECT C6 4 C3 O2 C10 C7 CONECT O2 2 C6 H24 CONECT C10 4 C6 C9 H25 H26 CONECT C9 4 C10 N H27 H28 CONECT N 3 C11 C9 C8 CONECT C8 4 N C7 H29 H30 CONECT C7 4 C21 C22 C6 C8 CONECT O 1 C11 CONECT N1 3 C13 C12 H31 CONECT O1 1 C13 CONECT C14 4 C13 C15 H32 H33 CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C15 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C12 CONECT H20 1 C5 CONECT H21 1 C4 CONECT H22 1 C2 CONECT H23 1 C1 CONECT H24 1 O2 CONECT H25 1 C10 CONECT H26 1 C10 CONECT H27 1 C9 CONECT H28 1 C9 CONECT H29 1 C8 CONECT H30 1 C8 CONECT H31 1 N1 CONECT H32 1 C14 CONECT H33 1 C14 END HET 40U 62 HETNAM 40U N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimeth HETNAM 2 40U ylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cycloprop HETNAM 3 40U ylacetamide FORMUL 40U C23 H33 Cl1 N2 O3 RESIDUE 40W 42 CONECT N1 3 C17 H1 H2 CONECT C4 3 C5 C3 C1 CONECT C5 3 C4 C6 O CONECT C6 4 C5 C7 H3 H4 CONECT C7 4 C6 C8 C10 C9 CONECT C8 4 C7 C3 H5 H6 CONECT C10 4 C7 H7 H8 H9 CONECT C13 3 C14 C12 H10 CONECT C15 3 C14 C16 H11 CONECT C17 3 N1 O1 C14 CONECT O1 1 C17 CONECT C14 3 C13 C15 C17 CONECT C12 3 C13 C11 H12 CONECT C16 3 C15 C11 H13 CONECT C11 3 C12 C16 N CONECT N 3 C11 C2 C3 CONECT C2 3 N C1 H14 CONECT C3 3 C4 C8 N CONECT C9 4 C7 H15 H16 H17 CONECT O 1 C5 CONECT C1 3 C4 C2 C CONECT C 4 C1 H18 H19 H20 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C13 CONECT H11 1 C15 CONECT H12 1 C12 CONECT H13 1 C16 CONECT H14 1 C2 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C CONECT H19 1 C CONECT H20 1 C END HET 40W 42 HETNAM 40W 4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1- HETNAM 2 40W yl)benzamide FORMUL 40W C18 H20 N2 O2 RESIDUE 40X 56 CONECT N1 3 C15 H1 H2 CONECT C4 4 C5 C3 H3 H4 CONECT C5 3 C4 C6 N CONECT C6 3 C5 C7 C22 CONECT C7 3 C6 C8 C19 CONECT C8 3 C7 C16 N CONECT C10 3 C9 C11 H5 CONECT C13 3 C14 C12 H6 CONECT C15 3 N1 C12 O1 CONECT C17 4 C20 C21 C18 C16 CONECT C20 4 C17 H7 H8 H9 CONECT C21 4 C17 H10 H11 H12 CONECT C22 4 C6 H13 H14 H15 CONECT O2 1 C19 CONECT C19 3 C7 O2 C18 CONECT C18 4 C17 C19 H16 H17 CONECT C16 4 C8 C17 H18 H19 CONECT N 3 C5 C8 C9 CONECT C9 3 C10 N C14 CONECT C14 3 C13 C9 O CONECT C12 3 C13 C15 C11 CONECT O1 1 C15 CONECT C11 3 C10 C12 CL CONECT CL 1 C11 CONECT O 2 C14 C3 CONECT C3 4 C4 O C2 H20 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 C H23 H24 CONECT C 4 C1 H25 H26 H27 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C1 CONECT H24 1 C1 CONECT H25 1 C CONECT H26 1 C CONECT H27 1 C END HET 40X 56 HETNAM 40X (6S)-2-chloro-8,11,11-trimethyl-9-oxo-6-propyl-6,7,9,10 HETNAM 2 40X ,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carbo HETNAM 3 40X xamide FORMUL 40X C23 H27 Cl1 N2 O3 RESIDUE 40Y 47 CONECT N1 3 C19 H1 H2 CONECT C4 3 C5 C3 C1 CONECT C5 3 C4 C6 O CONECT C6 4 C5 C7 H3 H4 CONECT C7 4 C6 C8 C10 C9 CONECT C8 4 C7 C3 H5 H6 CONECT C10 4 C7 H7 H8 H9 CONECT C13 3 C14 C12 H10 CONECT C15 3 C14 C16 H11 CONECT C17 4 O1 C18 H12 H13 CONECT O2 1 C19 CONECT C19 3 N1 O2 C14 CONECT C14 3 C13 C15 C19 CONECT C12 3 C13 C11 H14 CONECT C16 3 C15 O1 C11 CONECT O1 2 C17 C16 CONECT C18 4 C17 C2 H15 H16 CONECT C2 3 C18 N C1 CONECT C11 3 C12 C16 N CONECT N 3 C2 C11 C3 CONECT C3 3 C4 C8 N CONECT C9 4 C7 H17 H18 H19 CONECT O 1 C5 CONECT C1 3 C4 C2 C CONECT C 4 C1 H20 H21 H22 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C13 CONECT H11 1 C15 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C12 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C CONECT H21 1 C CONECT H22 1 C END HET 40Y 47 HETNAM 40Y 8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydroindolo[ HETNAM 2 40Y 2,1-d][1,5]benzoxazepine-3-carboxamide FORMUL 40Y C20 H22 N2 O3 RESIDUE 40Z 58 CONECT N1 3 C17 C16 C19 CONECT C4 3 C5 C3 C1 CONECT C5 3 C4 C6 O CONECT C6 4 C5 C7 H1 H2 CONECT C7 4 C6 C8 C10 C9 CONECT C8 4 C7 C3 H3 H4 CONECT C10 4 C7 H5 H6 H7 CONECT C13 3 CL C12 C14 CONECT C15 3 C14 C16 H8 CONECT C17 4 N1 C18 H9 H10 CONECT C20 3 C21 C19 O1 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 C23 H12 CONECT C24 3 C14 N2 O2 CONECT CL 1 C13 CONECT C12 3 C13 C11 H13 CONECT C14 3 C13 C15 C24 CONECT N2 3 C24 H14 H15 CONECT O2 1 C24 CONECT C16 3 N1 C15 C11 CONECT C19 4 N1 C20 H16 H17 CONECT O1 2 C20 C23 CONECT C23 3 C22 O1 H18 CONECT C18 4 C17 C2 H19 H20 CONECT C2 3 C18 N C1 CONECT C11 3 C12 C16 N CONECT N 3 C2 C11 C3 CONECT C3 3 C4 C8 N CONECT C9 4 C7 H21 H22 H23 CONECT O 1 C5 CONECT C1 3 C4 C2 C CONECT C 4 C1 H24 H25 H26 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C12 CONECT H14 1 N2 CONECT H15 1 N2 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C23 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C9 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H24 1 C CONECT H25 1 C CONECT H26 1 C END HET 40Z 58 HETNAM 40Z 2-chloro-5-(furan-2-ylmethyl)-8,11,11-trimethyl-9-oxo-6 HETNAM 2 40Z ,7,9,10,11,12-hexahydro-5H-indolo[1,2-a][1,5]benzodiaze HETNAM 3 40Z pine-3-carboxamide FORMUL 40Z C25 H26 Cl1 N3 O3 RESIDUE 410 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O1 N1 CONECT O1 1 C7 CONECT N1 3 C7 C8 C21 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 3 C12 C15 S1 CONECT C15 3 C14 C16 BR1 CONECT C16 3 C15 C17 O4 CONECT C17 3 C16 S1 C18 CONECT S1 2 C14 C17 CONECT C18 3 C17 O2 O3 CONECT O2 1 C18 CONECT O3 2 C18 HO3 CONECT O4 2 C16 C19 CONECT C19 4 O4 C20 H19 H19A CONECT C20 3 C19 O5 O6 CONECT O5 1 C20 CONECT O6 2 C20 HO6 CONECT BR1 1 C15 CONECT C21 4 N1 C22 C26 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C21 C25 H26 H26A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HO3 1 O3 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO6 1 O6 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 END HET 410 59 HETNAM 410 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(phenylcarbo HETNAM 2 410 nyl)amino]phenyl}thiophene-2-carboxylic acid FORMUL 410 C26 H24 Br1 N1 O6 S1 RESIDUE 411 56 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 N1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N1 C14 CONECT N1 3 C7 C10 C11 CONECT C11 4 N1 C12 H11 H11A CONECT C12 3 C11 O1 N2 CONECT O1 1 C12 CONECT N2 3 C12 C13 HN2 CONECT C13 3 N2 N3 N4 CONECT N3 2 C13 HN3 CONECT N4 3 C13 HN4 HN4A CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N5 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N5 3 C17 C20 HN5 CONECT C20 3 N5 O2 C21 CONECT O2 1 C20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 BR CONECT C26 3 C21 C25 H26 CONECT BR 1 C25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN5 1 N5 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 END HET 411 56 HETNAM 411 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-pheny HETNAM 2 411 l-pyrrol-2-yl]phenyl]benzamide FORMUL 411 C26 H22 Br1 N5 O2 RESIDUE 412 37 CONECT C01 3 C02 C06 C07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 B CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 4 C01 C08 H071 H072 CONECT C08 4 C07 N16 H081 H082 CONECT B 3 C04 O10 O13 CONECT O10 2 B C11 CONECT C11 4 O10 C12 C14 H11 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 B C12 CONECT C14 4 C11 O15 H141 H142 CONECT O15 2 C14 H15 CONECT N16 3 C08 C17 H16 CONECT C17 3 N16 N18 N19 CONECT N18 2 C17 H18 CONECT N19 3 C17 H191 H192 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H16 1 N16 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 END HET 412 37 HETNAM 412 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHE HETNAM 2 412 NETHYL)GUANIDINE FORMUL 412 C12 H18 B1 N3 O3 RESIDUE 413 70 CONECT O31 1 C31 CONECT C31 3 O31 N4 C8 CONECT N4 3 C31 C23 H4 CONECT C23 4 N4 C24 C30 H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 3 C23 O30 O40 CONECT O30 1 C30 CONECT O40 2 C30 H40 CONECT C8 4 C31 N3 C9 H8 CONECT N3 3 C8 C5 H3 CONECT C5 3 N3 C4 C6 CONECT C4 3 C5 C3 HA CONECT C3 3 C4 C2 HB CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C3 C7 C1 CONECT C1 3 C2 N2 N1 CONECT N2 2 C1 HN2 CONECT N1 3 C1 H1N1 H1N2 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 O3 C12 CONECT O3 2 C13 C15 CONECT C15 4 O3 H151 H152 H153 CONECT C12 3 C13 C11 O4 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT O4 2 C12 C16 CONECT C16 4 O4 C17 H161 H162 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H4 1 N4 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H40 1 O40 CONECT H8 1 C8 CONECT H3 1 N3 CONECT HA 1 C4 CONECT HB 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 END HET 413 70 HETNAM 413 (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-CARBAMIM HETNAM 2 413 IDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC ACID FORMUL 413 C31 H30 N4 O5 RESIDUE 414 67 CONECT C37 3 C38 C36 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C36 H41 CONECT C36 3 C37 C41 C33 CONECT C33 4 C36 O32 H331 H332 CONECT O32 2 C33 C30 CONECT C30 3 O32 O31 N29 CONECT O31 1 C30 CONECT N29 3 C30 C25 HN29 CONECT C25 4 N29 C50 P24 H25 CONECT C50 4 C25 C51 C55 H50 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C50 C54 H551 H552 CONECT P24 4 C25 O34 O35 O23 CONECT O34 2 P24 HO34 CONECT O35 1 P24 CONECT O23 2 P24 C1 CONECT C1 4 O23 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 2 C2 HO14 CONECT O13 1 C2 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N9 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N12 N11 CONECT N12 2 C10 HN12 CONECT N11 3 C10 H111 H112 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN29 1 N29 CONECT H25 1 C25 CONECT H50 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT HO34 1 O34 CONECT H1 1 C1 CONECT HO14 1 O14 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN12 1 N12 CONECT H111 1 N11 CONECT H112 1 N11 END HET 414 67 HETNAM 414 (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CY HETNAM 2 414 CLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHO HETNAM 3 414 SPHANONAN-9-OIC ACID 6-OXIDE FORMUL 414 C24 H31 N4 O7 P1 RESIDUE 415 46 CONECT CAA 4 OAS H1 H2 H3 CONECT OAS 2 CAA CAX CONECT CAX 3 OAS CAK CAJ CONECT CAK 3 CAX CAV H4 CONECT CAJ 3 CAX CAU H5 CONECT CAU 3 CAJ CLC CAI CONECT CLC 1 CAU CONECT CAI 3 CAU CAV H6 CONECT CAV 3 CAK CAI CAO CONECT CAO 4 CAV NAP H7 H8 CONECT NAP 3 CAO CAM H9 CONECT CAM 4 NAP CAL H11 H12 CONECT CAL 4 CAM CAN H13 H14 CONECT CAN 4 CAL NAQ H15 H16 CONECT NAQ 3 CAN CAT H17 CONECT CAT 3 NAQ OAB NAR CONECT OAB 1 CAT CONECT NAR 3 CAT CAW H18 CONECT CAW 3 NAR CAG CAH CONECT CAG 3 CAW CAE H19 CONECT CAE 3 CAG CAD H20 CONECT CAD 3 CAE CAF H21 CONECT CAF 3 CAD CAH H22 CONECT CAH 3 CAW CAF H23 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 CAJ CONECT H6 1 CAI CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 NAP CONECT H11 1 CAM CONECT H12 1 CAM CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAN CONECT H16 1 CAN CONECT H17 1 NAQ CONECT H18 1 NAR CONECT H19 1 CAG CONECT H20 1 CAE CONECT H21 1 CAD CONECT H22 1 CAF CONECT H23 1 CAH END HET 415 46 HETNAM 415 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylu HETNAM 2 415 rea FORMUL 415 C18 H22 Cl1 N3 O2 RESIDUE 416 36 CONECT C1 3 C3 C4 H1 CONECT F1 1 C15 CONECT O1 2 C6 C14 CONECT CL1 1 C4 CONECT C2 3 C5 C6 H2 CONECT F2 1 C15 CONECT O2 1 C13 CONECT C3 3 C1 C6 C7 CONECT F3 1 C15 CONECT O3 2 C13 H141 CONECT C4 3 C1 CL1 C5 CONECT C5 3 C2 C4 C8 CONECT C6 3 O1 C2 C3 CONECT C7 3 C3 C12 H7 CONECT C8 4 C5 C9 C10 C11 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C8 H11 H11A H11B CONECT C12 3 C7 C13 C14 CONECT C13 3 O2 O3 C12 CONECT C14 4 O1 C12 C15 H14 CONECT C15 4 F1 F2 F3 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H14 1 C14 CONECT H141 1 O3 END HET 416 36 HETNAM 416 (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chrom HETNAM 2 416 ene-3-carboxylic acid FORMUL 416 C15 H14 Cl1 F3 O3 RESIDUE 417 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F37 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F36 CONECT C6 3 C1 C5 F43 CONECT C9 4 C3 C10 C14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 N21 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C9 C13 N38 H14 CONECT N21 3 C12 C22 C26 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 C33 CONECT C25 3 N24 C26 N35 CONECT C26 4 N21 C25 H261 H262 CONECT C33 3 N24 N34 C39 CONECT N34 2 C33 N35 CONECT N35 2 C25 N34 CONECT F36 1 C5 CONECT F37 1 C2 CONECT N38 3 C14 H381 H382 CONECT C39 4 C33 F40 F41 F42 CONECT F40 1 C39 CONECT F41 1 C39 CONECT F42 1 C39 CONECT F43 1 C6 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H381 1 N38 CONECT H382 1 N38 END HET 417 48 HETNAM 417 (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRI HETNAM 2 417 AZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL) HETNAM 3 417 CYCLOHEXANAMINE FORMUL 417 C18 H19 F6 N5 RESIDUE 418 84 CONECT O6 2 C24 HO6 CONECT C24 3 O6 O7 C8 CONECT O7 1 C24 CONECT C8 3 C24 O5 N4 CONECT O5 1 C8 CONECT N4 3 C8 C2 C26 CONECT C2 3 N4 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C7 4 C5 C9 H71 H72 CONECT C9 4 C7 N1 C11 H9 CONECT N1 3 C9 C10 HN1 CONECT C10 3 N1 O4 O23 CONECT O4 1 C10 CONECT O23 2 C10 C40 CONECT C40 4 O23 C41 H401 H402 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 H421 H422 CONECT C11 3 C9 O8 N2 CONECT O8 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C15 4 C13 C14 H151 H152 CONECT C14 4 C15 O1 H141 H142 CONECT O1 2 C14 C32 CONECT C32 3 O1 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 O13 C37 CONECT O13 2 C36 H13 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O12 CONECT O11 1 C38 CONECT O12 2 C38 C39 CONECT C39 4 O12 H391 H392 H393 CONECT C26 3 N4 C27 C25 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C25 H30 CONECT C25 3 C26 C30 C31 CONECT C31 3 C25 O9 O10 CONECT O9 1 C31 CONECT O10 2 C31 H10 CONECT HO6 1 O6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H13 1 O13 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H10 1 O10 END HET 418 84 HETSYN 418 COMPOUND 6; N-(ALLYLOXYCARBONYL)-4-[N-(CARBOXY-FORMYL)- HETSYN 2 418 2-(BENZOIC ACID)-AMINO]-L-PHENYLALANINYL-AMINO-BUTYLOXY HETSYN 3 418 -(6-HYDROXY-BENZOIC ACID METHYL ESTER) HETNAM 418 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHEN HETNAM 2 418 YL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYD HETNAM 3 418 ROXY-BENZOIC ACID METHYL ESTER FORMUL 418 C34 H35 N3 O12 RESIDUE 419 80 CONECT O6 1 C5 CONECT C5 3 O6 C3 N7 CONECT C3 4 C5 N2 C4 H3 CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H1 H1A H1B CONECT C4 4 C3 H4 H4A H4B CONECT N7 3 C5 C8 HN7 CONECT C8 4 N7 C9 C13 H8 CONECT C9 4 C8 C10 C11 C12 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT C12 4 C9 H12 H12A H12B CONECT C13 3 C8 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 C19 CONECT C16 4 N15 C17 C22 H16 CONECT C19 4 N15 C18 H19 H19A CONECT C18 4 C19 C17 H18 H18A CONECT C17 4 C16 C18 C20 H17 CONECT C20 4 C17 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C16 C21 N25 H22 CONECT N25 3 C22 C26 HN25 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 4 C26 C29 C35 H28 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 3 C28 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT HN25 1 N25 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET 419 80 HETNAM 419 N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)o HETNAM 2 419 ctahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide FORMUL 419 C31 H42 N4 O3 RESIDUE 41A 36 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 C03 C04 C08 CONECT C03 4 C02 H03 H03A H03B CONECT C04 4 C02 C05 H04 H04A CONECT C05 3 C04 C06 N18 CONECT C06 3 C05 C07 S10 CONECT C07 3 C06 C08 O09 CONECT C08 4 C02 C07 H08 H08A CONECT O09 1 C07 CONECT S10 2 C06 C11 CONECT C11 3 S10 N12 N18 CONECT N12 3 C11 C13 C17 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 4 N12 C16 H17 H17A CONECT N18 2 C05 C11 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H03B 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET 41A 36 HETNAM 41A 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothia HETNAM 2 41A zol-7(4H)-one FORMUL 41A C13 H18 N2 O2 S1 RESIDUE 41G 39 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21N H22N CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 CM7 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CG 3 C2' CD1 CD2 CONECT OH 2 CZ HH CONECT CN 3 ON2 ON CE2 CONECT ON2 2 CN HN2 CONECT CZ 3 OH CE1 CE2 CONECT C1' 4 N9 C2' H1'1 H1'2 CONECT C2' 3 CG C1' O2' CONECT O2' 1 C2' CONECT CD1 3 CG CE1 HD1 CONECT ON 1 CN CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CN CZ CD2 CONECT CM7 4 N7 HM71 HM72 HM73 CONECT H1 1 N1 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT H8 1 C8 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HN2 1 ON2 CONECT HE1 1 CE1 CONECT HH 1 OH END HET 41G 39 HETNAM 41G 5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium- HETNAM 2 41G 9-yl)ethanoyl]-2-oxidanyl-benzoic acid FORMUL 41G C15 H14 N5 O5 1+ RESIDUE 41K 21 CONECT OAA 2 CAE H1 CONECT CAE 3 OAA OAD CAF CONECT OAD 1 CAE CONECT CAF 4 CAE CAB N SAK CONECT CAB 4 CAF H2 H3 H4 CONECT N 3 CAF CA H5 CONECT SAK 2 CAF CB CONECT CB 4 SAK CA H7 H8 CONECT CA 4 N CB C H9 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H10 CONECT H1 1 OAA CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAB CONECT H5 1 N CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CA CONECT H10 1 OXT END HET 41K 21 HETNAM 41K (2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid FORMUL 41K C6 H9 N1 O4 S1 RESIDUE 41L 32 CONECT C1 3 C2 C7 C11 CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 N4 O6 CONECT N4 3 C3 N5 HN4 CONECT N5 3 N4 C12 C15 CONECT O6 1 C3 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C1 C10 H11 CONECT C12 3 N5 C13 C16 CONECT C13 3 C12 N14 C19 CONECT N14 2 C13 C15 CONECT C15 3 N5 N14 H15 CONECT C16 3 C12 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET 41L 32 HETNAM 41L N-(1H-benzimidazol-1-yl)-2-phenylacetamide FORMUL 41L C15 H13 N3 O1 RESIDUE 41M 54 CONECT N1 3 C2 C4 H1 CONECT C2 3 N1 N3 O22 CONECT N3 3 C2 C5 H2 CONECT C4 4 N1 C5 C8 H3 CONECT C5 4 N3 C4 C6 H4 CONECT C6 4 C5 S7 H5 H6 CONECT S7 2 C6 C8 CONECT C8 4 C4 S7 C9 H7 CONECT C9 4 C8 C10 H8 H9 CONECT C10 4 C9 C11 H10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C11 C13 H14 H15 CONECT C13 3 C12 N14 O23 CONECT N14 3 C13 C15 H16 CONECT C15 4 N14 C16 H17 H18 CONECT C16 4 C15 C17 H19 H20 CONECT C17 4 C16 C18 H21 H22 CONECT C18 4 C17 C19 H23 H24 CONECT C19 4 C18 C20 N24 H25 CONECT C20 3 C19 N21 O25 CONECT N21 3 C20 H26 H27 CONECT O22 1 C2 CONECT O23 1 C13 CONECT N24 3 C19 H28 H29 CONECT O25 1 C20 CONECT H1 1 N1 CONECT H2 1 N3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 N14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 N21 CONECT H27 1 N21 CONECT H28 1 N24 CONECT H29 1 N24 END HET 41M 54 HETSYN 41M N-epsilon-Biotinyl-lysine-amid HETNAM 41M N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]im HETNAM 2 41M idazol-4-yl]pentanoyl}-L-lysinamide FORMUL 41M C16 H29 N5 O3 S1 RESIDUE 420 44 CONECT C1 4 C2 I H11C H12C CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 4 N4 C6 H51C H52C CONECT C6 4 C5 N7 H61C H62C CONECT N7 3 C6 S8 H7 CONECT S8 4 N7 O9 O10 C11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C11 3 S8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 N21 CONECT N21 3 C20 C22 C23 CONECT C22 4 N21 H221 H222 H223 CONECT C23 4 N21 H231 H232 H233 CONECT I 1 C1 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H4 1 N4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H7 1 N7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET 420 44 HETNAM 420 N-[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO HETNAM 2 420 )ETHYL]-2-IODOACETAMIDE FORMUL 420 C16 H20 I1 N3 O3 S1 RESIDUE 421 47 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 N14 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C25 CONECT C10 3 C1 C9 H10 CONECT C11 3 C4 N12 N13 CONECT N12 3 C11 H121 H122 CONECT N13 2 C11 H13 CONECT N14 3 C7 C15 H14 CONECT C15 3 N14 C16 O17 CONECT C16 3 C15 C18 C22 CONECT O17 1 C15 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O24 CONECT C22 3 C16 C21 C23 CONECT C23 4 C22 H231 H232 H233 CONECT O24 2 C21 H24 CONECT C25 3 C9 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 C28 CONECT C28 4 O27 H281 H282 H283 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 N13 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 O24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 421 47 HETSYN 421 METHYL 6-[AMINO(IMINO)METHYL]-4-[(3-HYDROXY-2-METHYLBEN HETSYN 2 421 ZOYL)AMINO]-2-NAPHTHOATE HETNAM 421 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAP HETNAM 2 421 HTHALENE-2-CARBOXYLIC ACID METHYL ESTER FORMUL 421 C21 H19 N3 O4 RESIDUE 422 53 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 N13 C14 CONECT N13 3 C4 C12 HN13 CONECT C14 3 C12 C15 N18 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 N17 C22 CONECT N17 3 C16 N18 HN17 CONECT N18 2 C14 N17 CONECT C19 3 C15 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 3 C16 C21 H22 CONECT C23 2 C21 N1 CONECT C7 4 C1 N2 H71 H72 CONECT N2 3 C7 C8 C9 CONECT C8 4 N2 C13 H81 H82 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 C9 C17 H101 H102 CONECT C13 4 C8 C17 H131 H132 CONECT C17 4 C10 C13 C18 H17 CONECT C18 4 C17 N3 H181 H182 CONECT N3 3 C18 HN31 HN32 CONECT N1 1 C23 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET 422 53 HETNAM 422 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2 HETNAM 2 422 -YL)-1H-INDAZOLE-6-CARBONITRILE FORMUL 422 C23 H24 N6 RESIDUE 424 60 CONECT S1 4 C4 C7 O18 O19 CONECT N2 3 C5 C6 C8 CONECT CL2 1 C23 CONECT C3 4 C5 C11 C12 C17 CONECT CL3 1 C27 CONECT C4 4 S1 C8 C9 H4 CONECT C5 3 N2 C3 O22 CONECT C6 4 N2 C9 C10 H6 CONECT C7 3 S1 C23 C29 CONECT C8 4 N2 C4 H8 H8A CONECT C9 4 C4 C6 H9 H9A CONECT C10 3 C6 N14 O24 CONECT C11 4 C3 C12 H11 H11A CONECT C12 4 C3 C11 H12 H12A CONECT C13 4 N14 C15 C20 C21 CONECT N14 3 C10 C13 HN14 CONECT C15 3 C13 N16 H15 CONECT N16 2 C15 HN16 CONECT C17 3 C3 C25 C26 CONECT O18 1 S1 CONECT O19 1 S1 CONECT C20 4 C13 C21 H20 H20A CONECT C21 4 C13 C20 H21 H21A CONECT O22 1 C5 CONECT C23 3 CL2 C7 C33 CONECT O24 1 C10 CONECT C25 3 C17 C30 H25 CONECT C26 3 C17 C31 H26 CONECT C27 3 CL3 C30 C31 CONECT C29 3 C7 C34 H29 CONECT C30 3 C25 C27 H30 CONECT C31 3 C26 C27 H31 CONECT C33 3 C23 C35 H33 CONECT C34 3 C29 C35 H34 CONECT C35 3 C33 C34 H35 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT HN16 1 N16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 424 60 HETNAM 424 (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2- HETNAM 2 424 chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyr HETNAM 3 424 rolidine-2-carboxamide FORMUL 424 C25 H25 Cl2 N3 O4 S1 RESIDUE 426 51 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C4 CONECT N19 3 C17 H191 H192 CONECT C4 3 C17 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C10 C1 CONECT C10 3 C6 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 C1 H13 CONECT C1 3 C6 C13 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C20 3 C12 O23 N21 CONECT O23 1 C20 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C28 C24 CONECT C28 3 C22 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 O33 C24 CONECT O33 2 C25 C34 CONECT C34 4 O33 C38 C35 H34 CONECT C38 4 C34 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C34 C36 H351 H352 CONECT C24 3 C22 C25 H24 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H21 1 N21 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H34 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H24 1 C24 END HET 426 51 HETSYN 426 6-[N-(3-CYCLOPENTYLOXYPHENYL)CARBAMYL]-2-NAPHTHALENECAR HETSYN 2 426 BOXAMIDINE HETNAM 426 6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY)PHENYL] HETNAM 2 426 -2-NAPHTHAMIDE FORMUL 426 C23 H23 N3 O2 RESIDUE 427 31 CONECT C01 3 C02 C06 N07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 B CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N07 3 C01 C08 H07 CONECT C08 3 N07 N16 N17 CONECT B 3 C04 O10 O13 CONECT O10 2 B C11 CONECT C11 4 O10 C12 C14 H11 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 B C12 CONECT C14 4 C11 O15 H141 H142 CONECT O15 2 C14 H15 CONECT N16 2 C08 H16 CONECT N17 3 C08 H171 H172 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 N07 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H16 1 N16 CONECT H171 1 N17 CONECT H172 1 N17 END HET 427 31 HETNAM 427 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHE HETNAM 2 427 NYL)GUANIDINE FORMUL 427 C10 H14 B1 N3 O3 RESIDUE 428 24 CONECT CAA 3 NAB NAC CAD CONECT NAB 3 CAA CAE NAF CONECT NAC 2 CAA CAG CONECT CAD 3 CAA CAH HAD CONECT CAE 3 NAB CAG HAE CONECT NAF 2 NAB CAI CONECT CAG 3 NAC CAE CAJ CONECT CAH 3 CAD CAI HAH CONECT CAI 3 NAF CAH OAK CONECT CAJ 4 CAG CAL CAM HAJ CONECT OAK 2 CAI HOAK CONECT CAL 4 CAJ H1AL H2AL H3AL CONECT CAM 4 CAJ H1AM H2AM H3AM CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HOAK 1 OAK CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT H1AL 1 CAL CONECT H2AL 1 CAL CONECT H3AL 1 CAL CONECT H1AM 1 CAM CONECT H2AM 1 CAM CONECT H3AM 1 CAM END HET 428 24 HETNAM 428 2-(1-methylethyl)imidazo[1,2-b]pyridazin-6-ol FORMUL 428 C9 H11 N3 O1 RESIDUE 429 67 CONECT C1 3 C2 C6 O2 CONECT C2 3 C1 C3 O5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT O5 2 C2 C8 CONECT C9 4 N1 C11 C7 H9 CONECT N1 3 C9 C10 HN1 CONECT C10 3 N1 O4 C23 CONECT C11 3 C9 N2 O8 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C14 4 C15 O1 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT O1 2 C14 C32 CONECT O4 1 C10 CONECT C23 4 C10 H231 H232 H233 CONECT C8 4 O5 C24 H81 H82 CONECT O8 1 C11 CONECT C7 4 C5 C9 H71 H72 CONECT C24 3 C8 O6 O7 CONECT O6 2 C24 HO6 CONECT O7 1 C24 CONECT C32 3 O1 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O13 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O12 CONECT O11 1 C38 CONECT O12 2 C38 C39 CONECT C39 4 O12 H391 H392 H393 CONECT O13 2 C36 H13 CONECT O2 2 C1 HO2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO6 1 O6 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H13 1 O13 CONECT HO2 1 O2 END HET 429 67 HETSYN 429 COMPOUND 20 HETNAM 429 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENY HETNAM 2 429 L)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHY HETNAM 3 429 L ESTER FORMUL 429 C25 H30 N2 O10 RESIDUE 42B 17 CONECT N1 3 C6 H1N1 H1N2 CONECT C3 3 O3 C4 O31 CONECT O3 1 C3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT O31 2 C3 HO' CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HO' 1 O31 END HET 42B 17 HETNAM 42B 4-AMINO-2-HYDROXYBUTANOIC ACID FORMUL 42B C4 H9 N1 O3 RESIDUE 42C 21 CONECT C1 3 C2 N10 N6 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 N4 N9 CONECT C5 3 N6 N4 H5 CONECT C8 3 N9 N7 H8 CONECT C11 4 N10 H11 H11A H11B CONECT C12 4 N10 H12 H12A H12B CONECT N10 3 C1 C11 C12 CONECT N6 2 C1 C5 CONECT N4 2 C3 C5 CONECT N9 2 C3 C8 CONECT N7 3 C2 C8 HN7 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN7 1 N7 END HET 42C 21 HETNAM 42C N,N-dimethyl-7H-purin-6-amine FORMUL 42C C7 H9 N5 RESIDUE 42D 41 CONECT O3 2 C1 H3 CONECT C1 3 O3 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 H2 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT O6 2 C2 C6 CONECT C6 4 O6 C7 C5 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91C H92C CONECT O9 2 C9 H9 CONECT O8 2 C8 HC CONECT O7 2 C7 HB CONECT C5 4 C4 C6 N5 H5 CONECT N5 3 C5 C10 HD CONECT C10 3 N5 O10 O11 CONECT O10 1 C10 CONECT O11 2 C10 C22 CONECT C22 4 O11 H221 H222 H223 CONECT H3 1 O3 CONECT H2 1 O2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HB 1 O7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HC 1 O8 CONECT H9 1 O9 CONECT HD 1 N5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET 42D 41 HETNAM 42D 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha- HETNAM 2 42D D-galacto-non-2-ulopyranosonic acid FORMUL 42D C11 H19 N1 O10 RESIDUE 42H 88 CONECT O6 1 C8 CONECT C8 3 O6 O5 C9 CONECT O5 2 C8 C7 CONECT C7 4 O5 C H1 H2 CONECT C 4 C7 C1 O H3 CONECT C1 4 C O1 H4 H5 CONECT O1 2 C1 P CONECT P 4 O1 O4 O3 O2 CONECT O4 1 P CONECT O3 2 P C2 CONECT C2 4 O3 C3 H6 H7 CONECT C3 4 C2 N H8 H9 CONECT N 4 C3 C6 C5 C4 CONECT C6 4 N H10 H11 H12 CONECT C5 4 N H13 H14 H15 CONECT C4 4 N H16 H17 H18 CONECT O2 2 P H19 CONECT O 2 C H20 CONECT C9 4 C8 C10 H21 H22 CONECT C10 4 C9 C11 H23 H24 CONECT C11 4 C10 C12 H25 H26 CONECT C12 4 C11 C13 H27 H28 CONECT C13 4 C12 C14 H29 H30 CONECT C14 4 C13 C15 H31 H32 CONECT C15 4 C14 C16 H33 H34 CONECT C16 3 C15 C17 H35 CONECT C17 3 C16 C18 H36 CONECT C18 4 C17 C19 H37 H38 CONECT C19 4 C18 C20 H39 H40 CONECT C20 4 C19 C21 H41 H42 CONECT C21 4 C20 C22 H43 H44 CONECT C22 4 C21 C23 H45 H46 CONECT C23 4 C22 C24 H47 H48 CONECT C24 4 C23 C25 H49 H50 CONECT C25 4 C24 H51 H52 H53 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C4 CONECT H19 1 O2 CONECT H20 1 O CONECT H21 1 C9 CONECT H22 1 C9 CONECT H23 1 C10 CONECT H24 1 C10 CONECT H25 1 C11 CONECT H26 1 C11 CONECT H27 1 C12 CONECT H28 1 C12 CONECT H29 1 C13 CONECT H30 1 C13 CONECT H31 1 C14 CONECT H32 1 C14 CONECT H33 1 C15 CONECT H34 1 C15 CONECT H35 1 C16 CONECT H36 1 C17 CONECT H37 1 C18 CONECT H38 1 C18 CONECT H39 1 C19 CONECT H40 1 C19 CONECT H41 1 C20 CONECT H42 1 C20 CONECT H43 1 C21 CONECT H44 1 C21 CONECT H45 1 C22 CONECT H46 1 C22 CONECT H47 1 C23 CONECT H48 1 C23 CONECT H49 1 C24 CONECT H50 1 C24 CONECT H51 1 C25 CONECT H52 1 C25 CONECT H53 1 C25 END HET 42H 88 HETNAM 42H (4R,7R,18Z)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9- HETNAM 2 42H trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide FORMUL 42H C26 H53 N1 O7 P1 1+ RESIDUE 42K 36 CONECT N1 3 CAS CAV HN1 CONECT N2 3 N3 CAU HN2 CONECT N3 2 N2 N4 CONECT N4 2 N3 CAW CONECT N5 2 N6 CAT CONECT N6 3 N5 CAQ HN6 CONECT N7 3 SAY HN7 HN7A CONECT OAB 1 CAS CONECT OAC 1 SAY CONECT OAD 1 SAY CONECT CAE 3 CAG CAQ HAE CONECT CAF 3 CAH CAQ HAF CONECT CAG 3 CAE CAR HAG CONECT CAH 3 CAF CAR HAH CONECT CAI 3 CAJ CAU HAI CONECT CAJ 3 CAI CAV HAJ CONECT CAQ 3 N6 CAE CAF CONECT CAR 3 CAG CAH SAY CONECT CAS 3 N1 OAB CAT CONECT CAT 3 N5 CAS CAX CONECT CAU 3 N2 CAI CAW CONECT CAV 3 N1 CAJ CAX CONECT CAW 3 N4 CAU CAX CONECT CAX 3 CAT CAV CAW CONECT SAY 4 N7 OAC OAD CAR CONECT HN1 1 N1 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HN2 1 N2 END HET 42K 36 HETNAM 42K (8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl) HETNAM 2 42K amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]i HETNAM 3 42K ndol-7-one FORMUL 42K C14 H11 N7 O3 S1 RESIDUE 42M 37 CONECT CAA 4 OAN HAA1 HAA2 HAA3 CONECT OAN 2 CAA CAR CONECT CAR 3 OAN CAK CAS CONECT CAK 3 CAR CAP HAK CONECT CAP 3 CAK CAM CAG CONECT CAM 4 CAP OAD HAM1 HAM2 CONECT OAD 2 CAM HAD CONECT CAG 3 CAP CAI HAG CONECT CAI 3 CAG CAS HAI CONECT CAS 3 CAR CAI OAO CONECT OAO 2 CAS CAT CONECT CAT 3 OAO CAJ CAU CONECT CAJ 3 CAT CAH HAJ CONECT CAH 3 CAJ CAQ HAH CONECT CAQ 3 CAH NAV CAL CONECT NAV 3 CAQ OAE OAB CONECT OAE 2 NAV HAE CONECT OAB 1 NAV CONECT CAL 3 CAQ CAU HAL CONECT CAU 3 CAT CAL NAW CONECT NAW 3 CAU OAF OAC CONECT OAF 2 NAW HAF CONECT OAC 1 NAW CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAG 1 CAG CONECT HAD 1 OAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAF 1 OAF CONECT HAE 1 OAE END HET 42M 37 HETNAM 42M {4-[4-(hydroxymethyl)-2-methoxyphenoxy]benzene-1,3-diyl HETNAM 2 42M }bis[hydroxy(oxo)ammonium] FORMUL 42M C14 H14 N2 O7 2+ RESIDUE 42Q 47 CONECT C1 3 N2 C6 C10 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 O17 CONECT C6 3 C1 C5 N8 CONECT N8 3 C6 C9 C11 CONECT C9 3 N8 C10 H9 CONECT C10 3 C1 C9 H10 CONECT C11 4 N8 H11 H11A H11B CONECT O17 2 C5 C18 CONECT C18 3 O17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N27 CONECT C22 3 C21 C23 F34 CONECT C23 3 C18 C22 H23 CONECT N27 3 C21 C28 HN27 CONECT C28 3 N27 N29 O31 CONECT N29 3 C28 C30 HN29 CONECT C30 3 N29 C35 C39 CONECT O31 1 C28 CONECT F34 1 C22 CONECT C35 3 C30 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C44 CONECT C39 3 C30 C38 H39 CONECT C44 4 C38 F45 F46 F47 CONECT F45 1 C44 CONECT F46 1 C44 CONECT F47 1 C44 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT HN29 1 N29 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 END HET 42Q 47 HETNAM 42Q 1-{2-fluoro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-y HETNAM 2 42Q l)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea FORMUL 42Q C21 H15 F4 N5 O2 RESIDUE 42Z 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N15 CONECT C3 3 C2 C4 N13 CONECT CL3 1 C6 CONECT C4 3 C3 C5 H4 CONECT CL4 1 C5 CONECT C5 3 C4 CL4 C6 CONECT C6 3 C1 CL3 C5 CONECT N13 3 C3 C14 HN13 CONECT C14 3 N13 N15 C24 CONECT N15 2 C2 C14 CONECT C24 3 C14 N26 O34 CONECT N26 3 C24 C43 HN26 CONECT C28 3 O30 O32 C43 CONECT O30 2 C28 HO30 CONECT O32 1 C28 CONECT O34 1 C24 CONECT C43 4 N26 C28 H43 H43A CONECT H1 1 C1 CONECT H4 1 C4 CONECT HN26 1 N26 CONECT HO30 1 O30 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HN13 1 N13 END HET 42Z 25 HETNAM 42Z N-[(5,6-dichloro-1H-benzimidazol-2-yl)carbonyl]glycine FORMUL 42Z C10 H7 Cl2 N3 O3 RESIDUE 430 46 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 O03 C21 H02 CONECT O03 2 C02 C04 CONECT C04 3 O03 C05 C17 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 N07 S16 CONECT N07 3 C06 C08 C15 CONECT C08 3 N07 N09 H08 CONECT N09 2 C08 C10 CONECT C10 3 N09 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N07 C10 C14 CONECT S16 2 C06 C17 CONECT C17 3 C04 S16 C18 CONECT C18 3 C17 N19 O20 CONECT N19 3 C18 H191 H192 CONECT O20 1 C18 CONECT C21 3 C02 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 C27 CONECT C27 4 C26 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 C02 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET 430 46 HETNAM 430 5-(1H-benzimidazol-1-yl)-3-{(1R)-1-[2-(trifluoromethyl) HETNAM 2 430 phenyl]ethoxy}thiophene-2-carboxamide FORMUL 430 C21 H16 F3 N3 O2 S1 RESIDUE 431 30 CONECT CAB 3 CAD CAA H1 CONECT CAD 3 CAB OAH CAE CONECT OAH 1 CAD CONECT CAE 3 CAD CAN CAF CONECT CAN 3 CAE CAQ H2 CONECT CAQ 3 CAN CAR H3 CONECT CAR 3 CAQ CAO H4 CONECT CAO 3 CAR CAF H5 CONECT CAF 3 CAE CAO OAC CONECT OAC 2 CAF CAA CONECT CAA 3 CAB OAC CAG CONECT CAG 3 CAA CAI CAJ CONECT CAI 3 CAG CAK H6 CONECT CAK 3 CAI CAM H7 CONECT CAM 3 CAK CAP CAL CONECT CAP 4 CAM H8 H9 H10 CONECT CAL 3 CAM CAJ H11 CONECT CAJ 3 CAG CAL H12 CONECT H1 1 CAB CONECT H2 1 CAN CONECT H3 1 CAQ CONECT H4 1 CAR CONECT H5 1 CAO CONECT H6 1 CAI CONECT H7 1 CAK CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAL CONECT H12 1 CAJ END HET 431 30 HETSYN 431 4'-methylflavone HETNAM 431 2-(4-methylphenyl)-4H-chromen-4-one FORMUL 431 C16 H12 O2 RESIDUE 433 66 CONECT C1A 3 O1C O1B C1D CONECT O1C 1 C1A CONECT O1B 2 C1A HOB1 CONECT C1D 4 C1A C1X C1Y O1E CONECT C1X 4 C1D H1X1 H1X2 H1X3 CONECT C1Y 4 C1D H1Y1 H1Y2 H1Y3 CONECT O1E 2 C1D C1F CONECT C1F 3 O1E C1G C1H CONECT C1G 3 C1F C1I H1G1 CONECT C1I 3 C1G C1K H1I1 CONECT C1K 3 C1I C1J C1L CONECT C1J 3 C1K C1H H1J1 CONECT C1H 3 C1F C1J H1H1 CONECT C1L 4 C1K C1M H1L1 H1L2 CONECT C1M 4 C1L C1N H1M1 H1M2 CONECT C1N 4 C1M N2B H1N1 H1N2 CONECT N2B 3 C1N C2C C2A CONECT C2C 4 N2B C2D H2C1 H2C2 CONECT C2A 3 N2B O2A N3A CONECT O2A 1 C2A CONECT N3A 3 C2A C3B HN31 CONECT C3B 3 N3A C3C C3D CONECT C3C 3 C3B C3E H3C1 CONECT C3E 3 C3C C3G H3E1 CONECT C3G 3 C3E C3F H3G1 CONECT C3F 3 C3G CL3F C3D CONECT CL3F 1 C3F CONECT C3D 3 C3B C3F CL3D CONECT CL3D 1 C3D CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 3 C2D C2F C2G CONECT C2F 3 C2E CL2F C2H CONECT CL2F 1 C2F CONECT C2H 3 C2F C2J H2H1 CONECT C2J 3 C2H C2I H2J1 CONECT C2I 3 C2J C2G H2I1 CONECT C2G 3 C2E C2I F2G CONECT F2G 1 C2G CONECT HOB1 1 O1B CONECT H1X1 1 C1X CONECT H1X2 1 C1X CONECT H1X3 1 C1X CONECT H1Y1 1 C1Y CONECT H1Y2 1 C1Y CONECT H1Y3 1 C1Y CONECT H1G1 1 C1G CONECT H1I1 1 C1I CONECT H1J1 1 C1J CONECT H1H1 1 C1H CONECT H1L1 1 C1L CONECT H1L2 1 C1L CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1N1 1 C1N CONECT H1N2 1 C1N CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT HN31 1 N3A CONECT H3C1 1 C3C CONECT H3E1 1 C3E CONECT H3G1 1 C3G CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2H1 1 C2H CONECT H2J1 1 C2J CONECT H2I1 1 C2I END HET 433 66 HETSYN 433 GW2433 HETNAM 433 2-(4-{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2,3- HETNAM 2 433 DICHLORO-PHENYL)-UREIDO]-PROPYL}-PHENOXY)-2-METHYL-PROP HETNAM 3 433 IONIC ACID FORMUL 433 C28 H28 Cl3 F1 N2 O4 RESIDUE 434 60 CONECT C1 4 C2 O4 C8 H1 CONECT C2 3 C1 C49 C57 CONECT O4 2 C1 C5 CONECT C5 4 O4 C6 C10 C13 CONECT C6 4 C5 C8 C24 H6 CONECT C8 4 C1 C6 C28 H8 CONECT C10 3 C5 C11 O12 CONECT C11 3 C10 C15 C23 CONECT O12 1 C10 CONECT C13 3 C5 O14 C23 CONECT O14 1 C13 CONECT C15 3 C11 C17 H15 CONECT C17 3 C15 C19 C3 CONECT C19 3 C17 C21 H19 CONECT C21 3 C19 C23 H21 CONECT C23 3 C11 C13 C21 CONECT C24 3 C6 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 H26 CONECT C28 3 C8 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C31 H30 CONECT C31 3 N30 C33 C41 CONECT C33 3 C31 C35 H33 CONECT C35 3 C33 C37 H35 CONECT C37 3 C35 C38 C39 CONECT C38 3 C37 N43 C47 CONECT C39 3 C37 C41 H39 CONECT C41 3 C31 C39 H41 CONECT N43 2 C38 N44 CONECT N44 2 N43 S46 CONECT S46 2 N44 C47 CONECT C47 3 C38 S46 H47 CONECT C49 3 C2 C51 H49 CONECT C51 3 C49 C53 CL1 CONECT C53 3 C51 C55 CL2 CONECT C55 3 C53 C57 H55 CONECT C57 3 C2 C55 H57 CONECT C3 4 C17 H31 H32 H33A CONECT CL1 1 C51 CONECT CL2 1 C53 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H26 1 O26 CONECT H30 1 N30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H55 1 C55 CONECT H57 1 C57 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33A 1 C3 END HET 434 60 HETSYN 434 BILH 434 HETNAM 434 SPIRO[3-CARBOXY-4-{(4-[1,2,3]THIADIAZOL-4-YL-PHENYL)-AM HETNAM 2 434 INO-CARBONYL} -5-[3,4-DICHLORO-PHENYL]-TETRAHYDROFURAN- HETNAM 3 434 2,2'-5-METHYL-INDAN-1,3-DIONE] FORMUL 434 C29 H19 Cl2 N3 O6 S1 RESIDUE 435 45 CONECT C1 3 C2 C6 C27 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 HO7 CONECT C8 4 C5 H8 H8A H8B CONECT N9 2 C3 N10 CONECT N10 2 N9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 S17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT S17 4 C14 O18 O19 N20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT N20 3 S17 C21 HN20 CONECT C21 3 N20 N22 C26 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C1 H27 H27A H27B CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN20 1 N20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 435 45 HETNAM 435 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyrid HETNAM 2 435 in-2-yl)benzenesulfonamide FORMUL 435 C19 H18 N4 O3 S1 RESIDUE 436 114 CONECT C0 4 N1 H1 H2 H3 CONECT N1 3 C0 CA1 H4 CONECT CA1 4 N1 C1 CB1 H6 CONECT C1 3 CA1 N2 O1 CONECT N2 3 C1 CA2 H7 CONECT CA2 4 N2 C2 CB2 H8 CONECT C2 3 CA2 N3 O2 CONECT N3 3 C2 CD3 CA3 CONECT O1 1 C1 CONECT O2 1 C2 CONECT CD3 4 N3 CG3 H9 H10 CONECT CG3 4 CD3 CB3 OG3 H11 CONECT CB3 4 CG3 CA3 H12 H13 CONECT CA3 4 N3 CB3 CB4 H14 CONECT CB4 4 CA3 CG4 H15 H16 CONECT CG4 3 CB4 CD2 CD1 CONECT CD2 3 CG4 CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE1 3 CE2 CD1 H17 CONECT CD1 3 CG4 NE1 CD6 CONECT CZ2 3 CE2 CH2 H18 CONECT CH2 3 CZ2 CZ3 F CONECT CZ3 3 CH2 CE3 H19 CONECT CE3 3 CD2 CZ3 H20 CONECT F 1 CH2 CONECT CB1 4 CA1 H21 H22 H23 CONECT CB2 4 CA2 CG2 H24 H25 CONECT CG2 4 CB2 H26 H27 H28 CONECT OG3 2 CG3 H29 CONECT C5 4 N6 H30 H31 H32 CONECT N6 3 C5 CA6 H33 CONECT CA6 4 N6 C6 CB6 H35 CONECT C6 3 CA6 N7 O6 CONECT N7 3 C6 CA7 H36 CONECT CA7 4 N7 C7 CB7 H37 CONECT C7 3 CA7 N8 O7 CONECT N8 3 C7 CD8 CA8 CONECT O6 1 C6 CONECT O7 1 C7 CONECT CD8 4 N8 CG8 H38 H39 CONECT CG8 4 CD8 CB8 OG8 H40 CONECT CB8 4 CG8 CA8 H41 H42 CONECT CA8 4 N8 CB8 CB9 H43 CONECT CB9 4 CA8 CG9 H44 H45 CONECT CG9 3 CB9 CD7 CD6 CONECT CD7 3 CG9 CE7 CE8 CONECT CE7 3 CD7 NE6 CZ7 CONECT NE6 3 CE7 CD6 H46 CONECT CD6 3 CD1 CG9 NE6 CONECT CZ7 3 CE7 CH7 H47 CONECT CH7 3 CZ7 CZ8 F5 CONECT CZ8 3 CH7 CE8 H48 CONECT CE8 3 CD7 CZ8 H49 CONECT F5 1 CH7 CONECT CB6 4 CA6 H50 H51 H52 CONECT CB7 4 CA7 CG7 H53 H54 CONECT CG7 4 CB7 H55 H56 H57 CONECT OG8 2 CG8 H58 CONECT H1 1 C0 CONECT H2 1 C0 CONECT H3 1 C0 CONECT H4 1 N1 CONECT H6 1 CA1 CONECT H7 1 N2 CONECT H8 1 CA2 CONECT H9 1 CD3 CONECT H10 1 CD3 CONECT H11 1 CG3 CONECT H12 1 CB3 CONECT H13 1 CB3 CONECT H14 1 CA3 CONECT H15 1 CB4 CONECT H16 1 CB4 CONECT H17 1 NE1 CONECT H18 1 CZ2 CONECT H19 1 CZ3 CONECT H20 1 CE3 CONECT H21 1 CB1 CONECT H22 1 CB1 CONECT H23 1 CB1 CONECT H24 1 CB2 CONECT H25 1 CB2 CONECT H26 1 CG2 CONECT H27 1 CG2 CONECT H28 1 CG2 CONECT H29 1 OG3 CONECT H30 1 C5 CONECT H31 1 C5 CONECT H32 1 C5 CONECT H33 1 N6 CONECT H35 1 CA6 CONECT H36 1 N7 CONECT H37 1 CA7 CONECT H38 1 CD8 CONECT H39 1 CD8 CONECT H40 1 CG8 CONECT H41 1 CB8 CONECT H42 1 CB8 CONECT H43 1 CA8 CONECT H44 1 CB9 CONECT H45 1 CB9 CONECT H46 1 NE6 CONECT H47 1 CZ7 CONECT H48 1 CZ8 CONECT H49 1 CE8 CONECT H50 1 CB6 CONECT H51 1 CB6 CONECT H52 1 CB6 CONECT H53 1 CB7 CONECT H54 1 CB7 CONECT H55 1 CG7 CONECT H56 1 CG7 CONECT H57 1 CG7 CONECT H58 1 OG8 END HET 436 114 HETNAM 436 (2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-difluoro-3'-({(2R,4S)- HETNAM 2 436 4-hydroxy-1-[(2S)-2-{[(2S)-2-(methylamino)propanoyl]ami HETNAM 3 436 no}butanoyl]pyrrolidin-2-yl}methyl)-1H,1'H-2,2'-biindol HETNAM 4 436 -3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl HETNAM 5 436 }-2-(methylamino)propanamide FORMUL 436 C42 H56 F2 N8 O6 RESIDUE 437 57 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 C31 CONECT C5 3 C4 C6 C28 CONECT C6 3 C3 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H261 CONECT C11 3 N10 C12 N19 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N18 CONECT C14 4 C13 C15 C16 C17 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C14 H17 H17A H17B CONECT N18 2 C13 N19 CONECT N19 3 C11 N18 C20 CONECT C20 3 N19 C21 C22 CONECT C21 3 C20 C26 H21 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 O27 H25 H25A CONECT C26 3 C21 C24 H26 CONECT O27 2 C25 HO27 CONECT C28 3 C5 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C4 C30 H31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT HO27 1 O27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H261 1 N10 END HET 437 57 HETNAM 437 1-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1H-pyrazol- HETNAM 2 437 5-yl}-3-naphthalen-1-ylurea FORMUL 437 C25 H26 N4 O2 RESIDUE 438 79 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C7 H2 H2A CONECT C3 3 C4 C8 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 3 C3 C7 H8 CONECT C9 3 C3 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O15 2 C11 C17 CONECT N16 2 C17 C21 CONECT C17 3 O15 N16 C18 CONECT C18 3 C17 C19 F22 CONECT C19 3 C18 C20 N23 CONECT C20 3 C19 C21 F24 CONECT C21 3 N16 C20 O25 CONECT F22 1 C18 CONECT N23 3 C19 C38 C41 CONECT F24 1 C20 CONECT O25 2 C21 C26 CONECT C26 3 O25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 N29 C30 CONECT N29 3 C28 C36 C37 CONECT C30 3 C28 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C26 C31 C33 CONECT C33 3 C32 O34 O35 CONECT O34 2 C33 H35 CONECT O35 1 C33 CONECT C36 4 N29 H36 H36A H36B CONECT C37 4 N29 H37 H37A H37B CONECT C38 4 N23 C39 H38 H38A CONECT C39 4 C38 C40 N42 H39 CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 N23 C40 H41 H41A CONECT N42 3 C39 C43 C44 CONECT C43 4 N42 H43 H43A H43B CONECT C44 4 N42 H44 H44A H44B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H35 1 O34 END HET 438 79 HETNAM 438 2-[(6-{[3'-(aminomethyl)biphenyl-3-yl]oxy}-4-[(3R)-3-(d HETNAM 2 438 imethylamino)pyrrolidin-1-yl]-3,5-difluoropyridin-2-yl) HETNAM 3 438 oxy]-4-(dimethylamino)benzoic acid FORMUL 438 C33 H35 F2 N5 O4 RESIDUE 439 59 CONECT O3 1 C25 CONECT C25 3 O3 N2 C14 CONECT N2 3 C25 C8 C12 CONECT C8 3 N2 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 C3 CONECT C6 3 C7 C11 C5 CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C11 C4 N1 H3 CONECT N1 3 C3 C2 C1 CONECT C2 4 N1 H21C H22C H23C CONECT C1 4 N1 H11C H12C H13C CONECT C14 4 C25 C13 N3 H14 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 N2 C13 H121 H122 CONECT N3 3 C14 S1 HA CONECT S1 4 N3 O1 O2 C15 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C15 3 S1 C24 C16 CONECT C24 3 C15 C23 H24 CONECT C23 3 C24 C18 C22 CONECT C18 3 C23 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 CL1 C19 CONECT CL1 1 C20 CONECT C19 3 C18 C20 H19 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HA 1 N3 CONECT H24 1 C24 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 END HET 439 59 HETNAM 439 6-CHLORO-N-{(3S)-1-[(1S)-1-(DIMETHYLAMINO)-2,3-DIHYDRO- HETNAM 2 439 1H-INDEN-5-YL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFO HETNAM 3 439 NAMIDE FORMUL 439 C25 H26 Cl1 N3 O3 S1 RESIDUE 43A 41 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 HO7 CONECT O8 2 C2 C9 CONECT C9 4 O8 H91 H92 H93 CONECT C10 3 C4 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N16 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C12 C17 H16 CONECT C17 3 N16 C18 O19 CONECT C18 3 C13 C17 C20 CONECT O19 1 C17 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 N22 C25 CONECT N22 3 C21 C23 H22 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C24 H25 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET 43A 41 HETNAM 43A (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMET HETNAM 2 43A HYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE FORMUL 43A C20 H16 N2 O3 RESIDUE 43B 78 CONECT C8 4 C9 C4 HD1 HD2 CONECT C9 4 C8 C10 HE1 HE2 CONECT C10 3 C9 S11 N14 CONECT S11 2 C10 C12 CONECT C12 3 S11 C13 C18 CONECT C13 3 C12 N14 C15 CONECT N14 2 C10 C13 CONECT C15 3 C13 C16 HF CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 HG CONECT C18 3 C12 C17 HH CONECT C19 3 C16 C20 C24 CONECT C20 3 C19 C21 HI1 CONECT C21 3 C20 C22 HJ1 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 HJ2 CONECT C24 3 C19 C23 HI2 CONECT C25 3 C22 N26 O29 CONECT N26 3 C25 S27 H26 CONECT S27 4 N26 C28 O30 O31 CONECT C28 3 S27 C32 C36 CONECT O29 1 C25 CONECT O30 1 S27 CONECT O31 1 S27 CONECT C32 3 C28 C33 HK CONECT C33 3 C32 C34 N37 CONECT C34 3 C33 C35 N40 CONECT C35 3 C34 C36 HL CONECT C36 3 C28 C35 HM CONECT N37 3 C33 O38 O39 CONECT O38 1 N37 CONECT O39 1 N37 CONECT N40 3 C34 C41 H40 CONECT C41 4 N40 C42 HN1 HN2 CONECT C42 4 C41 S43 HO1 HO2 CONECT S43 2 C42 C44 CONECT C44 3 S43 C45 C49 CONECT C45 3 C44 C46 HP1 CONECT C46 3 C45 C47 HQ1 CONECT C47 3 C46 C48 HR CONECT C48 3 C47 C49 HQ2 CONECT C49 3 C44 C48 HP2 CONECT C1 3 C2 C6 HA CONECT C2 3 C1 C3 HB1 CONECT C3 3 C2 C4 HC1 CONECT C4 3 C8 C3 C5 CONECT C5 3 C4 C6 HC2 CONECT C6 3 C1 C5 HB2 CONECT HD1 1 C8 CONECT HD2 1 C8 CONECT HE1 1 C9 CONECT HE2 1 C9 CONECT HF 1 C15 CONECT HG 1 C17 CONECT HH 1 C18 CONECT HI1 1 C20 CONECT HJ1 1 C21 CONECT HJ2 1 C23 CONECT HI2 1 C24 CONECT H26 1 N26 CONECT HK 1 C32 CONECT HL 1 C35 CONECT HM 1 C36 CONECT H40 1 N40 CONECT HN1 1 C41 CONECT HN2 1 C41 CONECT HO1 1 C42 CONECT HO2 1 C42 CONECT HP1 1 C45 CONECT HQ1 1 C46 CONECT HR 1 C47 CONECT HQ2 1 C48 CONECT HP2 1 C49 CONECT HA 1 C1 CONECT HB1 1 C2 CONECT HC1 1 C3 CONECT HC2 1 C5 CONECT HB2 1 C6 END HET 43B 78 HETNAM 43B 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]B HETNAM 2 43B ENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFON HETNAM 3 43B AMIDE FORMUL 43B C36 H30 N4 O5 S3 RESIDUE 43C 45 CONECT CAA 4 CAT H1 H2 H3 CONECT CAT 3 CAA CAN NAR CONECT CAN 3 CAT NAZ H4 CONECT NAR 2 CAT NAS CONECT NAS 2 NAR NAZ CONECT NAZ 3 CAN NAS CAO CONECT CAO 4 NAZ CAP H5 H6 CONECT CAP 4 CAO NBA H7 H8 CONECT NBA 3 CAP CAM CAY CONECT CAM 3 NBA NAQ H9 CONECT NAQ 2 CAM CAX CONECT CAX 3 NAQ CAV CAY CONECT CAV 3 CAX CAG CAH CONECT CAG 3 CAV CAE H10 CONECT CAE 3 CAG CAD H11 CONECT CAD 3 CAE CAF H12 CONECT CAF 3 CAD CAH H13 CONECT CAH 3 CAV CAF H14 CONECT CAY 3 NBA CAX CAW CONECT CAW 3 CAY CAK CAL CONECT CAK 3 CAW CAI H15 CONECT CAI 3 CAK CAU H16 CONECT CAU 3 CAI CAC CAJ CONECT CAC 2 CAU NAB CONECT NAB 1 CAC CONECT CAJ 3 CAU CAL H17 CONECT CAL 3 CAW CAJ H18 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAN CONECT H5 1 CAO CONECT H6 1 CAO CONECT H7 1 CAP CONECT H8 1 CAP CONECT H9 1 CAM CONECT H10 1 CAG CONECT H11 1 CAE CONECT H12 1 CAD CONECT H13 1 CAF CONECT H14 1 CAH CONECT H15 1 CAK CONECT H16 1 CAI CONECT H17 1 CAJ CONECT H18 1 CAL END HET 43C 45 HETNAM 43C 4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl HETNAM 2 43C -1H-imidazol-5-yl}benzonitrile FORMUL 43C C21 H18 N6 RESIDUE 43D 45 CONECT CAA 4 CAS H1 H2 H3 CONECT CAS 3 CAA CAK NAQ CONECT CAK 3 CAS NAZ H4 CONECT NAQ 2 CAS NAR CONECT NAR 2 NAQ NAZ CONECT NAZ 3 CAK NAR CAM CONECT CAM 4 NAZ CAN H5 H6 CONECT CAN 4 CAM NBA H7 H8 CONECT NBA 3 CAN CAJ CAX CONECT CAJ 3 NBA NAO H9 CONECT NAO 2 CAJ CAW CONECT CAW 3 NAO CAV CAX CONECT CAV 3 CAW CAL CAI CONECT CAL 3 CAV NAY H10 CONECT CAI 3 CAV NAP H11 CONECT NAP 2 CAI NAY CONECT NAY 3 CAL NAP CAB CONECT CAB 4 NAY H12 H13 H14 CONECT CAX 3 NBA CAW CAU CONECT CAU 3 CAX CAG CAH CONECT CAG 3 CAU CAE H15 CONECT CAE 3 CAG CAT H16 CONECT CAT 3 CAE CAD CAF CONECT CAD 2 CAT NAC CONECT NAC 1 CAD CONECT CAF 3 CAT CAH H17 CONECT CAH 3 CAU CAF H18 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 CAJ CONECT H10 1 CAL CONECT H11 1 CAI CONECT H12 1 CAB CONECT H13 1 CAB CONECT H14 1 CAB CONECT H15 1 CAG CONECT H16 1 CAE CONECT H17 1 CAF CONECT H18 1 CAH END HET 43D 45 HETNAM 43D 4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3 HETNAM 2 43D -triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile FORMUL 43D C19 H18 N8 RESIDUE 43E 39 CONECT CAH 3 CAS CAU H1 CONECT CAS 3 CAH CLB CAG CONECT CLB 1 CAS CONECT CAG 3 CAS CAT H2 CONECT CAT 3 CAG CLC CAI CONECT CLC 1 CAT CONECT CAI 3 CAT CAU H3 CONECT CAU 3 CAH CAI CAM CONECT CAM 4 CAU NAN H4 H5 CONECT NAN 3 CAM CAK H6 CONECT CAK 4 NAN CAJ H8 H9 CONECT CAJ 4 CAK CAL H10 H11 CONECT CAL 4 CAJ NAO H12 H13 CONECT NAO 3 CAL CAR H14 CONECT CAR 3 NAO OAA NAP CONECT OAA 1 CAR CONECT NAP 3 CAR CAV H15 CONECT CAV 3 NAP CAE CAF CONECT CAE 3 CAV CAD H16 CONECT CAD 3 CAE SAQ H17 CONECT SAQ 2 CAD CAF CONECT CAF 3 CAV SAQ H18 CONECT H1 1 CAH CONECT H2 1 CAG CONECT H3 1 CAI CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 NAN CONECT H8 1 CAK CONECT H9 1 CAK CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 NAO CONECT H15 1 NAP CONECT H16 1 CAE CONECT H17 1 CAD CONECT H18 1 CAF END HET 43E 39 HETNAM 43E 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-yl HETNAM 2 43E urea FORMUL 43E C15 H17 Cl2 N3 O1 S1 RESIDUE 43F 30 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 CL3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C4 CL1 H141 H142 CONECT CL1 1 C14 CONECT CL2 1 C11 CONECT CL3 1 C9 CONECT O18 2 C2 CAA CONECT CAA 4 O18 HAA1 HAA2 HAA3 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 43F 30 HETNAM 43F 2,4-DICHLORO-1-[4-(CHLOROMETHYL)-2-METHOXYPHENOXY]BENZE HETNAM 2 43F NE FORMUL 43F C14 H11 Cl3 O2 RESIDUE 43K 48 CONECT C28 3 C29 C15 H1 CONECT C29 3 C28 F33 N30 CONECT F33 1 C29 CONECT N30 2 C29 C31 CONECT C31 3 N30 C32 H2 CONECT C32 3 C31 C15 H3 CONECT C15 3 C28 C32 C12 CONECT C12 3 C15 C14 N11 CONECT C14 3 C12 C13 H4 CONECT N11 2 C12 C10 CONECT C10 3 N11 C9 H5 CONECT C9 3 C10 O8 C13 CONECT O8 2 C9 C4 CONECT C13 3 C14 C9 C21 CONECT C21 4 C13 C16 N19 C5 CONECT C16 4 C21 O17 H6 H7 CONECT O17 2 C16 C18 CONECT C18 3 O17 N19 N20 CONECT N19 2 C21 C18 CONECT N20 3 C18 H8 H9 CONECT C5 3 C21 C6 C4 CONECT C6 3 C5 C1 H10 CONECT C4 3 O8 C5 C3 CONECT C3 3 C4 C2 H11 CONECT C2 3 C3 C1 H12 CONECT C1 3 C6 C2 C7 CONECT C7 3 C1 C22 C26 CONECT C22 3 C7 C23 H13 CONECT C23 3 C22 C24 H14 CONECT C24 3 C23 N25 H15 CONECT N25 2 C24 C26 CONECT C26 3 C7 N25 F27 CONECT F27 1 C26 CONECT H1 1 C28 CONECT H2 1 C31 CONECT H3 1 C32 CONECT H4 1 C14 CONECT H5 1 C10 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 N20 CONECT H9 1 N20 CONECT H10 1 C6 CONECT H11 1 C3 CONECT H12 1 C2 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C24 END HET 43K 48 HETNAM 43K (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)s HETNAM 2 43K piro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine FORMUL 43K C24 H15 F2 N5 O2 RESIDUE 43M 16 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C7 C4 CONECT C7 4 C3 H71 H72 H73 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 H6 CONECT CL1 1 C2 CONECT O1 2 C5 HO1 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO1 1 O1 END HET 43M 16 HETNAM 43M 4-CHLORO-3-METHYLPHENOL FORMUL 43M C7 H7 Cl1 O1 RESIDUE 43N 75 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N3 H4 H5 CONECT C7 3 C8 C6 H6 CONECT C8 3 C7 C9 O13 CONECT C9 3 C8 C10 C4 CONECT C10 3 C9 O11 O12 CONECT C14 3 C15 C19 O13 CONECT C15 3 C14 C16 H7 CONECT C16 3 C15 C17 H8 CONECT C19 3 C14 C18 H9 CONECT C21 4 C22 C6 N28 H10 CONECT C22 3 C21 C27 C23 CONECT C24 3 C25 C23 H11 CONECT C27 3 C22 C26 H12 CONECT C30 4 C31 C29 H13 H14 CONECT C31 4 C30 C32 H15 H16 CONECT C32 4 C31 C33 N34 H17 CONECT C33 4 C32 N28 H18 H19 CONECT C35 3 C36 N34 H20 CONECT C25 3 C24 C26 H21 CONECT C26 3 C27 C25 H22 CONECT C23 3 C22 C24 H23 CONECT C17 3 C16 C18 H24 CONECT C5 3 C6 C4 H25 CONECT C6 3 C7 C21 C5 CONECT C4 3 C9 C5 N3 CONECT C18 3 C19 C17 CL CONECT C36 3 C35 C37 C42 CONECT C37 3 C36 N39 O38 CONECT C40 3 N39 N34 O41 CONECT C29 4 C30 N28 H26 H27 CONECT C42 4 C36 H28 H29 H30 CONECT N39 3 C37 C40 H31 CONECT N34 3 C32 C35 C40 CONECT N28 3 C21 C33 C29 CONECT N3 3 C2 C4 H33 CONECT O38 1 C37 CONECT O41 1 C40 CONECT O11 1 C10 CONECT O12 2 C10 H34 CONECT O13 2 C8 C14 CONECT CL 1 C18 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C7 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C19 CONECT H10 1 C21 CONECT H11 1 C24 CONECT H12 1 C27 CONECT H13 1 C30 CONECT H14 1 C30 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C33 CONECT H19 1 C33 CONECT H20 1 C35 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C23 CONECT H24 1 C17 CONECT H25 1 C5 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H28 1 C42 CONECT H29 1 C42 CONECT H30 1 C42 CONECT H31 1 N39 CONECT H33 1 N3 CONECT H34 1 O12 END HET 43N 75 HETNAM 43N 2-(3-chlorophenoxy)-6-(ethylamino)-4-[(R)-[(3S)-3-(5-me HETNAM 2 43N thyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin- HETNAM 3 43N 1-yl](phenyl)methyl]benzoic acid FORMUL 43N C32 H33 Cl1 N4 O5 RESIDUE 43P 34 CONECT OAQ 2 CAF HAQ CONECT CAF 3 OAQ CAJ CAC CONECT CAJ 3 CAF CAL HAJ CONECT CAL 3 CAJ OAR CAM CONECT OAR 2 CAL HAR CONECT CAM 3 CAL CAS CAG CONECT CAS 4 CAM CAT HAS1 HAS2 CONECT CAT 4 CAS HAT1 HAT2 HAT3 CONECT CAG 3 CAM CAC HAG CONECT CAC 3 CAF CAG CAB CONECT CAB 3 CAC NAE CAA CONECT NAE 2 CAB NAI CONECT NAI 3 NAE CAK HAI CONECT CAK 3 NAI CAA HAK CONECT CAA 3 CAB CAK CAD CONECT CAD 3 CAA CAP NAH CONECT CAP 3 CAD NAN HAP CONECT NAN 3 CAP CAO HAN CONECT CAO 3 NAN NAH HAO CONECT NAH 2 CAD CAO CONECT HAQ 1 OAQ CONECT HAJ 1 CAJ CONECT HAR 1 OAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAG 1 CAG CONECT HAI 1 NAI CONECT HAK 1 CAK CONECT HAP 1 CAP CONECT HAN 1 NAN CONECT HAO 1 CAO END HET 43P 34 HETNAM 43P 4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1 HETNAM 2 43P H-PYRAZOLE FORMUL 43P C14 H14 N4 O2 RESIDUE 43S 28 CONECT C4 3 C5 C3 N4 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 C9 O CONECT C11 3 C10 C12 BR CONECT C7 3 C8 O H1 CONECT C8 3 C7 C9 H2 CONECT C9 3 C6 C8 C10 CONECT C10 3 C11 C9 H3 CONECT C12 3 C5 C11 H4 CONECT N1 2 C C1 CONECT N2 3 C1 C2 H5 CONECT C3 3 C4 N3 C1 CONECT N3 2 C3 C2 CONECT BR 1 C11 CONECT O 2 C6 C7 CONECT N4 2 C4 C CONECT C 3 N1 N4 N CONECT N 3 C H7 H8 CONECT C1 3 N1 N2 C3 CONECT C2 3 N2 N3 H9 CONECT H1 1 C7 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C12 CONECT H5 1 N2 CONECT H7 1 N CONECT H8 1 N CONECT H9 1 C2 END HET 43S 28 HETNAM 43S 6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine FORMUL 43S C13 H8 Br1 N5 O1 RESIDUE 43T 60 CONECT C1 4 C2 C6 H1 H2 CONECT C2 3 C1 N3 O11 CONECT N3 3 C2 C4 C10 CONECT C4 3 N3 N5 N9 CONECT N5 2 C4 C6 CONECT C6 4 C1 N5 C7 C8 CONECT C7 4 C6 H3 H4 H5 CONECT C8 4 C6 C12 C13 H6 CONECT N9 3 C4 H7 H8 CONECT C10 4 N3 C14 H9 H10 CONECT O11 1 C2 CONECT C12 4 C8 H11 H12 H13 CONECT C13 4 C8 H14 H15 H16 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H17 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H18 CONECT C18 3 C17 C19 F20 CONECT C19 3 C14 C18 H19 CONECT F20 1 C18 CONECT C21 3 C16 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 H20 CONECT C24 4 N23 C25 C31 H21 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H22 CONECT C27 3 C26 C28 H23 CONECT C28 3 C27 C29 H24 CONECT C29 3 C28 C30 H25 CONECT C30 3 C25 C29 H26 CONECT C31 4 C24 H27 H28 H29 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 N9 CONECT H8 1 N9 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C15 CONECT H18 1 C17 CONECT H19 1 C19 CONECT H20 1 N23 CONECT H21 1 C24 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 C31 CONECT H28 1 C31 CONECT H29 1 C31 END HET 43T 60 HETNAM 43T 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dih HETNAM 2 43T ydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-pheny HETNAM 3 43T lethyl]benzamide FORMUL 43T C24 H29 F1 N4 O2 RESIDUE 43U 29 CONECT C4 3 C5 C3 BR CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 C1 CONECT C11 3 N3 N4 H2 CONECT C7 3 C6 C8 N2 CONECT C8 3 C7 C9 N4 CONECT C9 3 C8 N3 N CONECT C10 3 N1 N2 N CONECT N1 3 C10 H3 H4 CONECT N2 2 C7 C10 CONECT C3 3 C4 C2 H5 CONECT N3 3 C11 C9 H6 CONECT BR 1 C4 CONECT C2 3 C3 C1 H7 CONECT C1 3 C6 C2 O CONECT O 2 C1 C CONECT C 4 O H8 H9 H10 CONECT N 2 C9 C10 CONECT N4 2 C11 C8 CONECT H1 1 C5 CONECT H2 1 C11 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 C3 CONECT H6 1 N3 CONECT H7 1 C2 CONECT H8 1 C CONECT H9 1 C CONECT H10 1 C END HET 43U 29 HETNAM 43U 6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine FORMUL 43U C12 H10 Br1 N5 O1 RESIDUE 440 34 CONECT C 3 C1 C4 H' CONECT C1 3 C C9 H1 CONECT C2 3 C3 C9 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C C3 O CONECT O 2 C4 C5 CONECT C5 4 O C8 H51 H52 CONECT C6 4 C7 H61 H62 H63 CONECT C7 2 C6 C8 CONECT C8 2 C5 C7 CONECT C9 3 C1 C2 S CONECT O1 1 S CONECT O2 1 S CONECT S 4 C9 O1 O2 C10 CONECT C10 4 S C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 S1 H121 H122 CONECT S1 2 C12 H1A CONECT H' 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1A 1 S1 END HET 440 34 HETNAM 440 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol FORMUL 440 C13 H16 O3 S2 RESIDUE 442 54 CONECT O3 2 C8 HO3 CONECT C8 4 O3 O2 C7 H8 CONECT O2 2 C8 HO2 CONECT C7 4 C8 C5 H71 H72 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 BR2 C2 CONECT BR2 1 C3 CONECT C2 3 C3 C1 O4 CONECT C1 3 C6 C2 BR1 CONECT BR1 1 C1 CONECT O4 2 C2 C11 CONECT C11 3 O4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 O CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O 2 C14 HO CONECT C17 4 C13 O1 N28 H17 CONECT O1 2 C17 HO1 CONECT N28 3 C17 C29 H28 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 C36 C32 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C35 C33 H34 CONECT HO3 1 O3 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO 1 O CONECT H17 1 C17 CONECT HO1 1 O1 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET 442 54 HETSYN 442 [3,5-DIBROMO-4-(4-HYDROXY-3-PHENETHYLCARBAMOYL-PHENOXY) HETSYN 2 442 -PHENYL]-ACETIC ACID HETNAM 442 2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)A HETNAM 2 442 MINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL FORMUL 442 C23 H23 Br2 N1 O5 RESIDUE 443 58 CONECT C4 4 C2 S5 H4 H4A CONECT C8 3 S5 C9 C18 CONECT C10 3 C9 C11 H10 CONECT C13 3 C15 C12 CL14 CONECT C15 3 C13 C16 H15 CONECT C17 3 C11 C16 C18 CONECT C22 4 N21 C23 H22 H22A CONECT C24 4 C23 C25 N27 H24 CONECT C26 4 N21 C25 H26 H26A CONECT C28 4 N27 C29 H28 H28A CONECT O1 2 C2 HO1 CONECT C2 4 C4 O1 C19 H2 CONECT S5 4 C4 C8 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT C9 3 C8 C10 H9 CONECT C11 3 C10 C17 C12 CONECT C12 3 C13 C11 H12 CONECT CL14 1 C13 CONECT C16 3 C15 C17 H16 CONECT C18 3 C8 C17 H18 CONECT C19 3 C2 O20 N21 CONECT O20 1 C19 CONECT N21 3 C22 C26 C19 CONECT C23 4 C22 C24 H23 H23A CONECT C25 4 C24 C26 H25 H25A CONECT N27 3 C24 C28 C32 CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 N31 H30 H30A CONECT N31 3 C30 C32 HN31 CONECT C32 3 N27 N31 O33 CONECT O33 1 C32 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HN31 1 N31 END HET 443 58 HETNAM 443 1-(1-{(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydr HETNAM 2 443 oxypropanoyl}piperidin-4-yl)tetrahydropyrimidin-2(1H)-o HETNAM 3 443 ne FORMUL 443 C22 H26 Cl1 N3 O5 S1 RESIDUE 444 43 CONECT O13 1 S12 CONECT S12 4 O13 O14 C01 N15 CONECT O14 1 S12 CONECT C01 3 S12 C02 C06 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N15 3 S12 C16 C23 CONECT C16 4 N15 C19 H161 H162 CONECT C19 4 C16 F22 F21 F20 CONECT F22 1 C19 CONECT F21 1 C19 CONECT F20 1 C19 CONECT C23 3 N15 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 C33 CONECT C33 4 C26 C34 O42 C38 CONECT C34 4 C33 F36 F37 F35 CONECT F36 1 C34 CONECT F37 1 C34 CONECT F35 1 C34 CONECT O42 2 C33 H42 CONECT C38 4 C33 F39 F40 F41 CONECT F39 1 C38 CONECT F40 1 C38 CONECT F41 1 C38 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H42 1 O42 END HET 444 43 HETNAM 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROX HETNAM 2 444 Y-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE FORMUL 444 C17 H12 F9 N1 O3 S1 RESIDUE 445 41 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 N2 CONECT N2 3 C9 C8 HN2 CONECT C8 3 N2 O8 C7 CONECT O8 1 C8 CONECT C7 3 C8 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 445 41 HETNAM 445 N-[oxo(phenylamino)acetyl]-beta-D-glucopyranosylamine FORMUL 445 C14 H18 N2 O7 RESIDUE 446 60 CONECT C4 3 C5 C13 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C10 3 C15 C3 C11 CONECT N12 3 C13 C11 C16 CONECT C13 3 C4 N12 O24 CONECT C15 3 C10 C28 C32 CONECT C17 3 C11 O18 O23 CONECT C28 3 C15 C29 H28 CONECT C1 3 C6 C2 BR14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C10 C2 CONECT C11 3 C10 N12 C17 CONECT BR14 1 C1 CONECT C16 4 N12 C25 H16 H16A CONECT O18 2 C17 C19 CONECT C19 4 O18 H19 H19A H19B CONECT O23 1 C17 CONECT O24 1 C13 CONECT C25 3 C16 C38 C42 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C15 C31 H32 CONECT C38 3 C25 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 N47 CONECT C41 3 C40 C42 H41 CONECT C42 3 C25 C41 H42 CONECT N47 3 C40 C48 HN47 CONECT C48 3 N47 C49 O56 CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C53 H50 H50A CONECT C53 3 C50 O57 O58 CONECT O56 1 C48 CONECT O57 1 C53 CONECT O58 2 C53 HO58 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H28 1 C28 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HN47 1 N47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT HO58 1 O58 END HET 446 60 HETNAM 446 4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoqu HETNAM 2 446 inolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid FORMUL 446 C28 H23 Br1 N2 O6 RESIDUE 447 69 CONECT CAT 4 CAQ NBL HAT1 HAT2 CONECT CAQ 4 CAT OBA HAQ1 HAQ2 CONECT OBA 2 CAQ CAR CONECT CAR 4 OBA CAU HAR1 HAR2 CONECT CAU 4 CAR NBL HAU1 HAU2 CONECT NBL 3 CAT CAU CAS CONECT CAS 4 NBL CAO HAS1 HAS2 CONECT CAO 4 CAS CAP HAO1 HAO2 CONECT CAP 4 CAO OBB HAP1 HAP2 CONECT OBB 2 CAP CBH CONECT CBH 3 OBB CAM CBG CONECT CAM 3 CBH C4 HAM CONECT CBG 3 CBH OAZ CAN CONECT OAZ 2 CBG CAA CONECT CAA 4 OAZ HAA1 HAA2 HAA3 CONECT CAN 3 CBG C5 HAN CONECT C5 3 CAN C4 C6 CONECT C4 3 CAM C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAY CONECT NAY 3 C6 CBE HAY CONECT CBE 3 NAY CAK CAJ CONECT CAK 3 CBE CAI HAK CONECT CAI 3 CAK CBD HAI CONECT CAJ 3 CBE CAH HAJ CONECT CAH 3 CAJ CBD HAH CONECT CBD 3 CAI CAH NAX CONECT NAX 3 CBD CBC HAX CONECT CBC 3 NAX OAB CBF CONECT OAB 1 CBC CONECT CBF 3 CBC CAF CAG CONECT CAF 3 CBF CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CBF CAE HAG CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H2 1 C2 CONECT HAY 1 NAY CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAX 1 NAX CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE END HET 447 69 HETNAM 447 N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin- HETNAM 2 447 4-yl]amino}phenyl)benzamide FORMUL 447 C29 H31 N5 O4 RESIDUE 448 46 CONECT F9 1 C6 CONECT C6 3 F9 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 F10 C3 CONECT F10 1 C2 CONECT C5 3 C6 F8 C4 CONECT F8 1 C5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C11 CONECT C11 4 C3 C12 H111 H112 CONECT C12 4 C11 N20 C15 H12 CONECT N20 3 C12 H201 H202 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 O22 N19 CONECT O22 1 C16 CONECT N19 3 C16 C25 C29 CONECT C25 4 N19 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT C29 4 N19 C34 C28 H29 CONECT C34 4 C29 H341 H342 H343 CONECT C28 3 C29 N27 N41 CONECT N27 3 C26 C28 N39 CONECT N39 2 N27 C40 CONECT N41 2 C28 C40 CONECT C40 3 N39 N41 C41 CONECT C41 4 C40 F29 F27 F28 CONECT F29 1 C41 CONECT F27 1 C41 CONECT F28 1 C41 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET 448 46 HETNAM 448 (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1 HETNAM 2 448 ,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TR HETNAM 3 448 IFLUOROPHENYL)BUTAN-2-AMINE FORMUL 448 C17 H17 F6 N5 O1 RESIDUE 449 27 CONECT CAA 4 CAB CAE HAA HAAA CONECT CAB 4 CAA NAK HAB HABA CONECT CAC 4 CAD NAK HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAA CAD CAH HAE CONECT CAF 4 NAK HAF HAFA HAFB CONECT CAG 4 NAK HAG HAGA HAGB CONECT CAH 3 CAE OAI OAJ CONECT OAI 2 CAH HAI CONECT OAJ 1 CAH CONECT NAK 4 CAB CAC CAF CAG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAI 1 OAI END HET 449 27 HETNAM 449 4-carboxy-1,1-dimethylpiperidin-1-ium FORMUL 449 C8 H16 N1 O2 1+ RESIDUE 44A 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CCN CONECT OAL 1 CCC CONECT OAN 2 CCK HOAN CONECT OAO 2 CCL HOAO CONECT OBV 2 CCM CCN CONECT CCC 3 OAL CCM O5 CONECT CCK 4 OAN CCL CCM HCK CONECT CCL 4 OAO CCK CCN HCL CONECT CCM 4 OBV CCC CCK HCM CONECT CCN 4 N9 OBV CCL HCN CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HOAN 1 OAN CONECT HOAO 1 OAO CONECT O5 2 CCC H11 CONECT HCK 1 CCK CONECT HCL 1 CCL CONECT HCM 1 CCM CONECT HCN 1 CCN CONECT H11 1 O5 END HET 44A 31 HETNAM 44A 9-beta-D-ribofuranuronosyl-9H-purin-6-amine FORMUL 44A C10 H11 N5 O5 RESIDUE 44B 30 CONECT F35 1 C34 CONECT C34 4 F35 F37 F36 C33 CONECT F37 1 C34 CONECT F36 1 C34 CONECT C33 4 C34 O42 C38 C26 CONECT O42 2 C33 H42 CONECT C38 4 C33 F39 F40 F41 CONECT F39 1 C38 CONECT F40 1 C38 CONECT F41 1 C38 CONECT C26 3 C33 C27 C25 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C23 H28 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 N15 CONECT N15 3 C23 C16 H15 CONECT C16 4 N15 C19 H161 H162 CONECT C19 4 C16 F22 F21 F20 CONECT F22 1 C19 CONECT F21 1 C19 CONECT F20 1 C19 CONECT H42 1 O42 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 END HET 44B 30 HETNAM 44B 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMIN HETNAM 2 44B O]PHENYL}PROPAN-2-OL FORMUL 44B C11 H8 F9 N1 O1 RESIDUE 44C 64 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C13 CONECT C7 3 C3 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C6 O14 O15 CONECT O14 2 C13 H14 CONECT O15 1 C13 CONECT O16 2 C10 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 C20 H181 H182 CONECT C19 4 C20 O21 H191 H192 CONECT C20 4 C18 C19 H201 H202 CONECT O21 2 C19 C22 CONECT C22 3 O21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N28 3 C25 C29 H28 CONECT C29 3 N28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 C35 CONECT C35 3 C34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 H37 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 O14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 N28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H37 1 O37 END HET 44C 64 HETNAM 44C 4'-(4-{4-[(2-CARBOXYPHENYL)AMINO]PHENOXY}BUTOXY)-1,1'-B HETNAM 2 44C IPHENYL-4-CARBOXYLIC ACID FORMUL 44C C30 H27 N1 O6 RESIDUE 44D 83 CONECT C1 3 C2 C15 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C16 HC4 CONECT C5 3 C16 C17 O5 CONECT C6 3 C17 C20 O6 CONECT C7 4 C8 C20 O7 HC7 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C19 H101 H102 CONECT C11 3 C18 C19 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 O14 H141 H142 CONECT C15 3 C1 C12 C16 CONECT C16 3 C4 C5 C15 CONECT C17 3 C5 C6 C18 CONECT C18 3 C11 C12 C17 CONECT C19 3 C10 C11 C20 CONECT C20 3 C6 C7 C19 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1B CONECT O9 2 C9 HO9 CONECT O11 2 C11 H11 CONECT O12 1 C12 CONECT O13 1 C13 CONECT O14 2 C14 H14 CONECT C1B 4 O7 C2B O5B H1B CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B C4B O3' H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6'1 H6'2 H6'3 CONECT O3' 2 C3B H3'O CONECT O4B 2 C4B C1' CONECT O5B 2 C1B C5B CONECT C1' 4 O4B C2' O5' H1' CONECT C2' 4 C1' C3' H2B H2D CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6B H6D H6E CONECT O4' 2 C4' H4'O CONECT O5' 2 C1' C5' CONECT N3' 3 C3' H3'1 H3'2 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC7 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT H11 1 O11 CONECT H14 1 O14 CONECT H1B 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6'1 1 C6B CONECT H6'2 1 C6B CONECT H6'3 1 C6B CONECT H3'O 1 O3' CONECT H1' 1 C1' CONECT H2B 1 C2' CONECT H2D 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6B 1 C6' CONECT H6D 1 C6' CONECT H6E 1 C6' CONECT H4'O 1 O4' CONECT H3'1 1 N3' CONECT H3'2 1 N3' END HET 44D 83 HETSYN 44D 4'-(O-ALPHA-L-DAUNOSAMINYL)-4-DEMETHOXYDOXORUBICIN HETNAM 44D 7-[5-(4-AMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLO HETNAM 2 44D XY)-4-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY]-6,9,11 HETNAM 3 44D -TRIHYDROXY-9-(2-HYDROXY-ACETYL)-7,8,9,10-TETRAHYDRO-NA HETNAM 4 44D PHTHACENE-5,12-DIONE FORMUL 44D C32 H37 N1 O13 RESIDUE 44F 43 CONECT CAA 4 OAQ H1 H2 H3 CONECT OAQ 2 CAA CAW CONECT CAW 3 OAQ CAI CAH CONECT CAI 3 CAW CAU H4 CONECT CAH 3 CAW CAT H5 CONECT CAT 3 CAH CLC CAG CONECT CLC 1 CAT CONECT CAG 3 CAT CAU H6 CONECT CAU 3 CAI CAG CAM CONECT CAM 4 CAU NAN H7 H8 CONECT NAN 3 CAM CAK H9 CONECT CAK 4 NAN CAJ H11 H12 CONECT CAJ 4 CAK CAL H13 H14 CONECT CAL 4 CAJ NAO H15 H16 CONECT NAO 3 CAL CAS H17 CONECT CAS 3 NAO OAB NAP CONECT OAB 1 CAS CONECT NAP 3 CAS CAV H18 CONECT CAV 3 NAP CAE CAF CONECT CAE 3 CAV CAD H19 CONECT CAD 3 CAE SAR H20 CONECT SAR 2 CAD CAF CONECT CAF 3 CAV SAR H21 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAI CONECT H5 1 CAH CONECT H6 1 CAG CONECT H7 1 CAM CONECT H8 1 CAM CONECT H9 1 NAN CONECT H11 1 CAK CONECT H12 1 CAK CONECT H13 1 CAJ CONECT H14 1 CAJ CONECT H15 1 CAL CONECT H16 1 CAL CONECT H17 1 NAO CONECT H18 1 NAP CONECT H19 1 CAE CONECT H20 1 CAD CONECT H21 1 CAF END HET 44F 43 HETNAM 44F 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophe HETNAM 2 44F n-3-ylurea FORMUL 44F C16 H20 Cl1 N3 O2 S1 RESIDUE 44P 41 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A C3A O5' CONECT PB 4 O1B O2B C3A O3B CONECT C1' 4 N1 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3A 4 PA PB H3A H3AA CONECT O3B 2 PB HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN3 1 N3 END HET 44P 41 HETNAM 44P 5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]URIDINE FORMUL 44P C10 H16 N2 O11 P2 RESIDUE 44U 57 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT C7 4 C9 C5 N12 H7 CONECT C9 4 C7 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT C13 3 C15 N12 O14 CONECT C15 4 C13 C17 N30 H15 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C17 C25 C29 CONECT C27 3 C26 C28 H27 CONECT N4 3 C3 C5 HN4 CONECT C5 3 C7 N4 O6 CONECT O6 1 C5 CONECT N12 3 C7 C11 C13 CONECT O14 1 C13 CONECT C17 4 C15 C24 C18 H17 CONECT C18 3 C19 C17 C23 CONECT C23 3 C22 C18 H23 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 C25 H26 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT N30 3 C15 HN30 HN3A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H27 1 C27 CONECT HN4 1 N4 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN30 1 N30 CONECT HN3A 1 N30 END HET 44U 57 HETNAM 44U beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide FORMUL 44U C23 H29 N3 O2 RESIDUE 44X 55 CONECT C21 4 C19 H1 H2 H3 CONECT C19 3 C21 C20 N5 CONECT C20 3 C19 C18 H4 CONECT N5 2 C19 O1 CONECT O1 2 N5 C18 CONECT C18 3 C20 O1 C15 CONECT C15 3 C18 C16 C14 CONECT C16 3 C15 C17 H5 CONECT C17 3 C16 F1 C13 CONECT F1 1 C17 CONECT C14 3 C15 N2 H6 CONECT N2 3 C14 C13 C11 CONECT C13 3 C17 N2 N3 CONECT N3 2 C13 N4 CONECT N4 2 N3 C11 CONECT C11 3 N2 N4 C10 CONECT C10 4 C11 C12 C7 H7 CONECT C12 4 C10 H8 H9 H10 CONECT C7 3 C10 C6 C8 CONECT C6 3 C7 C4 H11 CONECT C4 3 C6 C3 C5 CONECT C3 3 C4 C2 H12 CONECT C8 3 C7 C9 H13 CONECT C9 3 C8 C5 H14 CONECT C5 3 C4 C9 N1 CONECT N1 2 C5 C1 CONECT C1 3 N1 C2 H15 CONECT C2 3 C3 C1 O2 CONECT O2 2 C2 C22 CONECT C22 4 O2 C23 H16 H17 CONECT C23 4 C22 O3 H18 H19 CONECT O3 2 C23 C24 CONECT C24 4 O3 H20 H21 H22 CONECT H1 1 C21 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C20 CONECT H5 1 C16 CONECT H6 1 C14 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C6 CONECT H12 1 C3 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C1 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C24 END HET 44X 55 HETNAM 44X 6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4] HETNAM 2 44X triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)q HETNAM 3 44X uinoline FORMUL 44X C24 H22 F1 N5 O3 RESIDUE 450 78 CONECT C1 4 O1 N2 N7 H1 CONECT O1 2 C1 HO1 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 C20 H21A H22A CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 N7 C61 H6 CONECT N7 3 C1 C6 C7 CONECT C7 4 N7 C70 H71A H72 CONECT C20 3 C2 C21 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C28 H23 CONECT C28 3 C23 N29 C29 CONECT N29 3 C28 HN21 HN22 CONECT C29 3 C20 C28 H29 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C79 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 N79 C77 CONECT N79 3 C72 HN71 HN72 CONECT C77 3 C72 C78 H77 CONECT C78 3 C77 C79 H78 CONECT C79 3 C70 C78 H79 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN21 1 N29 CONECT HN22 1 N29 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT HN71 1 N79 CONECT HN72 1 N79 CONECT H77 1 C77 CONECT H78 1 C78 CONECT H79 1 C79 END HET 450 78 HETSYN 450 DMP450 HETNAM 450 {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI HETNAM 2 450 S(HYDROXY)-1,3-BIS([3-AMINO)PHENYL]METHYL-4,7-BIA(PHENY HETNAM 3 450 LMETHYL)-2H-1,3-DIAZEPINONE FORMUL 450 C33 H38 N4 O3 RESIDUE 451 57 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N27 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O22 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 H6 CONECT O7 2 C5 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 4 C8 O10 H9 H9A CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H11 H11A CONECT C12 4 C11 O13 H12 H12A CONECT O13 2 C12 C14 CONECT C14 3 O13 C15 C23 CONECT C15 3 C14 O16 C26 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H17 H17A CONECT C18 4 C17 O19 H18 H18A CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H20 H20A CONECT C21 4 C20 O22 H21 H21A CONECT O22 2 C4 C21 CONECT C23 3 C14 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C15 C25 H26 CONECT N27 3 C2 C28 HN27 CONECT C28 3 N27 O29 C30 CONECT O29 1 C28 CONECT C30 4 C28 H30 H30A H30B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET 451 57 HETSYN 451 N-(Dibenzo-18-crown-6-ether)-acetamide HETNAM 451 N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10, HETNAM 2 451 13,16]hexaoxacyclooctadecin-2-yl)acetamide FORMUL 451 C22 H27 N1 O7 RESIDUE 452 39 CONECT C1 4 C2 H11 H12A H13A CONECT C2 3 C1 O1 C3 CONECT O1 1 C2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F1 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 N1 CONECT N1 3 C8 C9 HN1 CONECT C9 4 N1 C10 H91 H92 CONECT C10 3 C9 O2 N2 CONECT O2 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 3 N2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 O3 O4 CONECT O3 2 C17 HO3 CONECT O4 1 C17 CONECT CL1 1 C6 CONECT F1 1 C5 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO3 1 O3 END HET 452 39 HETNAM 452 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BE HETNAM 2 452 NZOIC ACID FORMUL 452 C17 H14 Cl1 F1 N2 O4 RESIDUE 454 40 CONECT C1 3 C2 C6 H1 CONECT N1 2 C8 C9 CONECT C2 3 C1 C3 H2 CONECT N2 3 C8 C11 C12 CONECT C3 3 C2 C4 H3 CONECT N3 2 C7 C12 CONECT C4 3 C3 C5 C7 CONECT N4 3 C12 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 N3 C4 C8 C13 CONECT C8 3 N1 N2 C7 CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 N2 C10 H11 H11A CONECT C12 3 N2 N3 N4 CONECT C13 3 C7 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET 454 40 HETNAM 454 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin- HETNAM 2 454 6-amine FORMUL 454 C18 H18 N4 RESIDUE 455 57 CONECT S1 4 N4 O17 O18 N29 CONECT C2 4 C3 C5 C9 H2 CONECT C3 4 C2 C7 C8 H3 CONECT N4 3 S1 C8 C9 CONECT C5 3 C2 N12 O20 CONECT N6 3 C10 C11 C19 CONECT C7 3 C3 N14 O21 CONECT C8 4 C3 N4 H81C H82C CONECT C9 4 C2 N4 H91C H92C CONECT C10 3 N6 C22 O23 CONECT C11 3 N6 C13 C24 CONECT N12 3 C5 C15 H12 CONECT C13 3 C11 C16 H13 CONECT N14 3 C7 C28 H14 CONECT C15 3 N12 C16 C25 CONECT C16 3 C13 C15 F30 CONECT O17 1 S1 CONECT O18 1 S1 CONECT C19 3 N6 C26 H19 CONECT O20 1 C5 CONECT O21 1 C7 CONECT C22 3 C10 C27 H22 CONECT O23 1 C10 CONECT C24 3 C11 C25 H24 CONECT C25 3 C15 C24 H25 CONECT C26 3 C19 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 N14 C33 C34 CONECT N29 3 S1 H291 H292 CONECT F30 1 C16 CONECT C31 3 CL C35 C36 CONECT CL 1 C31 CONECT C33 3 C28 C36 H33 CONECT C34 3 C28 C35 H34 CONECT C35 3 C31 C34 H35 CONECT C36 3 C31 C33 H36 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H12 1 N12 CONECT H19 1 C19 CONECT H14 1 N14 CONECT H22 1 C22 CONECT H13 1 C13 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET 455 57 HETNAM 455 (3R,4R)-1-SULFAMOYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3 HETNAM 2 455 -[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYR HETNAM 3 455 IDIN-1-YL)-PHENYL]-AMIDE} FORMUL 455 C23 H21 Cl1 F1 N5 O5 S1 RESIDUE 458 39 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAJ 4 CAK CAO CAI HAJ CONECT CAO 3 CAJ CAR CAQ CONECT CAR 4 CAO HAR1 HAR2 HAR3 CONECT CAQ 3 CAO CAP HAQ CONECT CAP 4 CAQ CAL HAP1 HAP2 CONECT CAL 4 CAK CAP CAT CAM CONECT CAT 4 CAL OAU HAT1 HAT2 CONECT OAU 2 CAT HAU CONECT CAM 4 CAL OAH HAM1 HAM2 CONECT OAH 2 CAM CAI CONECT CAI 4 CAJ OAH CAD HAI CONECT CAD 3 CAI CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB OAG CAF CONECT OAG 2 CAA HAG CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF HAE CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ 1 CAJ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAQ 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU 1 OAU CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAI 1 CAI CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG 1 OAG CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 458 39 HETNAM 458 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3 HETNAM 2 458 .3.1]NON-7-EN-2-YL]PHENOL FORMUL 458 C16 H20 O3 RESIDUE 459 44 CONECT CAT 4 CAK HAT1 HAT2 HAT3 CONECT CAK 4 CAT CAJ CAL HAK CONECT CAJ 4 CAK CAN CAI HAJ CONECT CAN 4 CAJ CAQ CAP HAN CONECT CAQ 4 CAN HAQ1 HAQ2 HAQ3 CONECT CAP 4 CAN CAO HAP1 HAP2 CONECT CAO 4 CAP CAL HAO1 HAO2 CONECT CAL 4 CAK CAO CAR CAM CONECT CAR 4 CAL OAS HAR1 HAR2 CONECT OAS 2 CAR HAS CONECT CAM 4 CAL OAH HAM1 HAM2 CONECT OAH 2 CAM CAI CONECT CAI 4 CAJ OAH CAD HAI CONECT CAD 3 CAI CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB OAG CAF CONECT OAG 2 CAA HAG CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF HAE CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS 1 OAS CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAI 1 CAI CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG 1 OAG CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 459 44 HETNAM 459 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABI HETNAM 2 459 CYCLO[3.3.1]NON-7-EN-2-YL]PHENOL FORMUL 459 C17 H24 O3 RESIDUE 45B 72 CONECT CL1 1 C13 CONECT C13 3 CL1 C12 C8 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 N1 CONECT N1 3 C8 C7 HN1 CONECT C7 3 N1 O2 C6 CONECT O2 1 C7 CONECT C6 3 C7 C4 C14 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C14 3 C6 C15 H14 CONECT C15 3 C14 C2 H15 CONECT C2 3 C3 C15 N5 CONECT N5 3 C2 C1 HN5 CONECT C1 3 N5 N6 C16 CONECT N6 2 C1 C5 CONECT C16 3 C1 F4 C17 CONECT F4 1 C16 CONECT C17 3 C16 N4 H17 CONECT N4 2 C17 C5 CONECT C5 3 N6 N4 N8 CONECT N8 3 C5 C HN8 CONECT C 3 N8 C30 C18 CONECT C30 3 C C29 H30 CONECT C29 3 C30 C20 H29 CONECT C20 3 C29 C19 C21 CONECT C19 3 C20 C18 H19 CONECT C18 3 C C19 H18 CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C21 O1 N CONECT O1 1 C22 CONECT N 3 C22 C28 C23 CONECT C28 4 N C27 H28 H28A CONECT C27 4 C28 N2 H27 H27A CONECT N2 3 C27 C24 C25 CONECT C24 4 N2 C23 H24 H24A CONECT C23 4 N C24 H23 H23A CONECT C25 3 N2 O3 C26 CONECT O3 1 C25 CONECT C26 4 C25 H26 H26A H26B CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN5 1 N5 CONECT H17 1 C17 CONECT HN8 1 N8 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET 45B 72 HETNAM 45B 4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl HETNAM 2 45B }amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl HETNAM 3 45B )benzamide FORMUL 45B C31 H29 Cl1 F1 N7 O3 RESIDUE 45C 14 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL9 CONECT C5 3 C4 C6 CL10 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 HO7 CONECT O8 2 C2 HO8 CONECT CL9 1 C4 CONECT CL10 1 C5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET 45C 14 HETNAM 45C 4,5-dichlorobenzene-1,2-diol FORMUL 45C C6 H4 Cl2 O2 RESIDUE 45E 55 CONECT O17 1 C16 CONECT C16 3 O17 C18 N13 CONECT C18 4 C16 O19 H1 H2 CONECT O19 2 C18 C20 CONECT C20 3 O19 C26 C21 CONECT C26 3 C20 C24 H3 CONECT C24 3 C26 C25 C23 CONECT C25 4 C24 H4 H5 H6 CONECT C23 3 C24 C22 H7 CONECT C22 3 C23 C21 H8 CONECT C21 3 C20 C22 H9 CONECT N13 3 C16 C12 C14 CONECT C12 4 N13 C11 H10 H11 CONECT C11 4 C12 N10 H12 H13 CONECT C14 4 N13 C15 H14 H15 CONECT C15 4 C14 N10 H16 H17 CONECT N10 3 C11 C15 C8 CONECT C8 3 N10 O9 C7 CONECT O9 1 C8 CONECT C7 3 C8 C6 C27 CONECT C6 3 C7 C5 H18 CONECT C5 3 C6 C4 H19 CONECT C4 3 C5 C3 H20 CONECT C27 3 C7 O28 C3 CONECT O28 2 C27 C29 CONECT C29 4 O28 H21 H22 H23 CONECT C3 3 C4 C27 O2 CONECT O2 2 C3 C1 CONECT C1 4 O2 H24 H25 H26 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C26 CONECT H4 1 C25 CONECT H5 1 C25 CONECT H6 1 C25 CONECT H7 1 C23 CONECT H8 1 C22 CONECT H9 1 C21 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C6 CONECT H19 1 C5 CONECT H20 1 C4 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C29 CONECT H24 1 C1 CONECT H25 1 C1 CONECT H26 1 C1 END HET 45E 55 HETNAM 45E 1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylp HETNAM 2 45E henoxy)ethanone FORMUL 45E C22 H26 N2 O5 RESIDUE 45F 23 CONECT CB 4 CA CG HB3 HB2 CONECT CD 4 CG N HD2 HD3 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 CB C N HA CONECT CG 4 CB CD O48 HG2 CONECT N 3 CD CA H CONECT O48 2 CG C49 CONECT C49 4 O48 C50 H49 H50 CONECT C50 2 C49 C51 CONECT C51 2 C50 H51 CONECT HB3 1 CB CONECT HB2 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HA 1 CA CONECT HG2 1 CG CONECT H49 1 C49 CONECT H50 1 C49 CONECT H51 1 C51 CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 45F 23 HETNAM 45F (4S)-4-(prop-2-yn-1-yloxy)-L-proline FORMUL 45F C8 H11 N1 O3 RESIDUE 45I 41 CONECT O18 1 C17 CONECT C17 3 O18 O17 C10 CONECT O17 2 C17 H17 CONECT C10 3 C17 C9 C11 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 S1 C12 CONECT S1 4 C7 O6 N7 O5 CONECT O6 1 S1 CONECT N7 3 S1 H7A H7B CONECT O5 1 S1 CONECT C12 3 C7 C11 H12 CONECT C11 3 C10 C12 S13 CONECT S13 4 C11 O15 O14 N16 CONECT O15 1 S13 CONECT O14 1 S13 CONECT N16 3 S13 C19 H16 CONECT C19 4 N16 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT H17 1 O17 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H7A 1 N7 CONECT H7B 1 N7 CONECT H16 1 N16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 END HET 45I 41 HETNAM 45I 2-[(2-PHENYLETHYL)SULFAMOYL]-4-SULFAMOYLBENZOIC ACID FORMUL 45I C15 H16 N2 O6 S2 RESIDUE 45K 39 CONECT N1 2 CAI CAV CONECT N2 3 CAD CAQ H14 CONECT N3 3 CAT CAW H1 CONECT OAA 1 CAT CONECT OAB 1 SAZ CONECT OAC 1 SAZ CONECT CAD 3 N2 CAU H2 CONECT CAE 3 CAF CAQ H3 CONECT CAF 3 CAE CAR H4 CONECT CAG 3 CAH CAV H5 CONECT CAH 3 CAG CAW H6 CONECT CAI 3 N1 SAP H7 CONECT CAJ 3 CAQ CAS H8 CONECT CAK 4 CAR SAZ H9 H10 CONECT CAL 4 CAS SAZ H11 H12 CONECT SAP 2 CAI CAX CONECT CAQ 3 N2 CAE CAJ CONECT CAR 3 CAF CAK CAS CONECT CAS 3 CAJ CAL CAR CONECT CAT 3 N3 OAA CAU CONECT CAU 3 CAD CAT CAY CONECT CAV 3 N1 CAG CAX CONECT CAW 3 N3 CAH CAY CONECT CAX 3 SAP CAV CAY CONECT CAY 3 CAU CAW CAX CONECT SAZ 4 OAB OAC CAK CAL CONECT H1 1 N3 CONECT H2 1 CAD CONECT H3 1 CAE CONECT H4 1 CAF CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAI CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAL CONECT H12 1 CAL CONECT H14 1 N2 END HET 45K 39 HETNAM 45K (8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl) HETNAM 2 45K amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]i HETNAM 3 45K ndol-7-one FORMUL 45K C18 H13 N3 O3 S2 RESIDUE 45P 42 CONECT N1 3 C2 H30 H31 CONECT C2 3 N1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 O5 C6 CONECT O5 2 C4 H32 CONECT C6 3 C4 N7 C10 CONECT N7 2 C6 N8 CONECT N8 3 N7 N9 C12 CONECT N9 2 N8 C10 CONECT C10 3 C6 N9 N11 CONECT N11 2 C2 C10 CONECT C12 3 N8 C13 C17 CONECT C13 3 C12 C14 H34 CONECT C14 3 C13 C15 H33 CONECT C15 3 C14 C16 H36 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H35 CONECT C18 3 C16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H37 CONECT C21 4 N20 C22 H38 H39 CONECT C22 3 C21 C23 C29 CONECT C23 3 C22 C24 H42 CONECT C24 3 C23 CL1 C26 CONECT CL1 1 C24 CONECT C26 3 C24 C27 H41 CONECT C27 3 C26 CL2 C29 CONECT CL2 1 C27 CONECT C29 3 C22 C27 H40 CONECT H30 1 N1 CONECT H31 1 N1 CONECT H32 1 O5 CONECT H34 1 C13 CONECT H33 1 C14 CONECT H36 1 C15 CONECT H35 1 C17 CONECT H37 1 N20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H42 1 C23 CONECT H41 1 C26 CONECT H40 1 C29 END HET 45P 42 HETNAM 45P 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2- HETNAM 2 45P YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE FORMUL 45P C18 H13 Cl2 N7 O2 RESIDUE 45R 50 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C23 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 HN11 CONECT C12 3 N11 C13 C22 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C21 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 N18 H17 H17A CONECT N18 4 C17 C19 HN18 HN1A CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 3 C15 C20 C22 CONECT C22 3 C12 C21 H22 CONECT C23 3 C5 C24 C27 CONECT C24 3 C23 N25 H24 CONECT N25 2 C24 N26 CONECT N26 3 N25 C27 HN26 CONECT C27 3 C23 N26 H27 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT HN26 1 N26 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 END HET 45R 50 HETNAM 45R 7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5 HETNAM 2 45R -tetrahydro-1H-3-benzazepinium FORMUL 45R C21 H23 N4 O2 1+ RESIDUE 45U 55 CONECT O32 1 C14 CONECT C14 3 O32 C5 N1 CONECT C5 4 C14 O21 H5 H5A CONECT O21 2 C5 C44 CONECT C44 4 O21 C49 C45 H44 CONECT C49 4 C44 C48 H49 H49A CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C45 H47 H47A CONECT C45 4 C44 C47 H45 H45A CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C21 C27 CONECT C21 3 C28 N47 N46 CONECT N47 2 C21 HN47 CONECT N46 3 C21 HN46 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN47 1 N47 CONECT HN46 1 N46 CONECT HN4A 1 N46 CONECT H27 1 C27 CONECT H26 1 C26 END HET 45U 55 HETNAM 45U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)etha HETNAM 2 45U noyl)pyrrolidine-2-carboxamide FORMUL 45U C20 H28 N4 O3 RESIDUE 45Z 40 CONECT N1 1 C1 CONECT C1 2 N1 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 N2 C5 CONECT N2 3 C4 O1 O2 CONECT O1 1 N2 CONECT O2 1 N2 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 H3 CONECT C7 3 C2 C6 O3 CONECT O3 2 C7 C8 CONECT C8 3 O3 C9 C13 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 F C12 CONECT F 1 C11 CONECT C12 3 C11 C13 H6 CONECT C13 3 C8 C12 O4 CONECT O4 2 C13 C14 CONECT C14 3 O4 C19 C15 CONECT C19 3 C14 C20 C18 CONECT C20 2 C19 N4 CONECT N4 1 C20 CONECT C18 3 C19 C17 H7 CONECT C15 3 C14 C16 H8 CONECT C16 3 C15 C17 H9 CONECT C17 3 C18 C16 N3 CONECT N3 3 C17 O5 O6 CONECT O5 1 N3 CONECT O6 1 N3 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C18 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H3 1 C6 END HET 45Z 40 HETNAM 45Z 2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitroben HETNAM 2 45Z zonitrile) FORMUL 45Z C20 H9 F1 N4 O6 RESIDUE 460 37 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C8 CONECT N7 2 C2 C6 CONECT C8 3 C6 N9 C13 CONECT N9 3 C8 N10 HN9 CONECT N10 3 N9 C12 H10 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 C15 N23 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 N23 CONECT N23 2 C14 C22 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 460 37 HETSYN 460 NAPHTHYRIDINE INHIBITOR HETNAM 460 2-[5-(6-METHYLPYRIDIN-2-YL)-2,3-DIHYDRO-1H-PYRAZOL-4-YL HETNAM 2 460 ]-1,5-NAPHTHYRIDINE FORMUL 460 C17 H15 N5 RESIDUE 461 53 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT S2 2 C1 C4 CONECT C4 3 C3 S2 C5 CONECT C5 3 C4 C6 H51C CONECT C6 3 C5 S1 H61C CONECT S1 4 C6 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C50 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C50 3 C12 O3 N2 CONECT O3 1 C50 CONECT N2 3 C14 C50 C15 CONECT C15 3 N2 C21 C22 CONECT C21 3 C15 F1 C24 CONECT F1 1 C21 CONECT C22 3 C15 C26 H22 CONECT C26 3 C22 C27 H26 CONECT C27 3 C26 C24 C28 CONECT C24 3 C21 C27 H24 CONECT C28 4 C27 C7 N3 H28 CONECT C7 4 C28 H71C H72C H73C CONECT N3 3 C28 C11 C10 CONECT C11 4 N3 H111 H112 H113 CONECT C10 4 N3 H101 H102 H103 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H61C 1 C6 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET 461 53 HETNAM 461 (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIM HETNAM 2 461 ETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL] HETNAM 3 461 ETHENESULFONAMIDE FORMUL 461 C20 H23 Cl1 F1 N3 O3 S2 RESIDUE 462 51 CONECT C1 4 C2 H11A H12 H13 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 O1 H31 H32 CONECT O1 2 C3 C4 CONECT C4 3 O1 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C7 C11 C13 CONECT C11 3 C10 S1 H11 CONECT S1 2 C11 C12 CONECT C12 3 S1 C13 C17 CONECT C13 3 C10 C12 C14 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O2 N1 CONECT O2 1 C15 CONECT N1 3 C15 C16 HN1 CONECT C16 3 N1 N2 N3 CONECT N2 2 C16 HN2 CONECT N3 3 C16 HN31 HN32 CONECT C17 3 C12 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 CL1 CONECT CL1 1 C22 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 462 51 HETNAM 462 N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propo HETNAM 2 462 xyphenyl)-3-thienyl]acetamide FORMUL 462 C22 H22 Cl1 N3 O2 S1 RESIDUE 464 67 CONECT C38 4 C39 N37 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 N37 H421 H422 CONECT N37 3 C38 C42 C36 CONECT C36 4 N37 C35 H361 H362 CONECT C35 4 C36 N33 H351 H352 CONECT N33 3 C35 C31 HN33 CONECT C31 3 N33 O32 C29 CONECT O32 1 C31 CONECT C29 3 C31 C30 C28 CONECT C30 3 C29 C25 H30 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C30 C26 C23 CONECT C23 3 C25 C24 C22 CONECT C24 3 C23 C19 H24 CONECT C22 3 C23 N20 H22 CONECT N20 3 C22 C19 HN20 CONECT C19 3 C24 N20 C18 CONECT C18 4 C19 C4 H181 H182 CONECT C4 3 C18 C6 C2 CONECT C6 3 C4 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 2 C2 C5 CONECT C5 3 C6 N1 C10 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 N11 CONECT N11 3 C8 C13 HN11 CONECT C13 3 N11 O17 N14 CONECT O17 1 C13 CONECT N14 3 C13 H141 H142 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN33 1 N33 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H22 1 C22 CONECT HN20 1 N20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HN11 1 N11 CONECT H141 1 N14 CONECT H142 1 N14 END HET 464 67 HETNAM 464 3-[5-({5-[(AMINOCARBONYL)AMINO]-2-OXO-2H-INDOL-3-YL}MET HETNAM 2 464 HYL)-1H-PYRROL-3-YL]-N-(2-PIPERIDIN-1-YLETHYL)BENZAMIDE FORMUL 464 C28 H30 N6 O3 RESIDUE 465 31 CONECT C1 3 C2 C6 N11 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 N17 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C1 C5 N15 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C19 CONECT N10 2 C3 C9 CONECT N11 3 C1 C12 C14 CONECT C12 3 C7 N11 O13 CONECT O13 1 C12 CONECT C14 4 N11 H14 H14A H14B CONECT N15 3 C6 HN15 HN1A CONECT CL1 1 C5 CONECT N17 2 C4 C18 CONECT C18 3 N17 H18 H18A CONECT C19 3 C9 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 HN21 HN2A CONECT H8 1 C8 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN21 1 N21 CONECT HN2A 1 N21 END HET 465 31 HETNAM 465 8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1, HETNAM 2 465 2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide FORMUL 465 C13 H10 Cl1 N5 O2 RESIDUE 468 46 CONECT C1 4 C2 C6 H8 H1 CONECT C2 4 C1 C3 H2 H10 CONECT C3 4 C2 C4 N11 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H4 H5 CONECT C6 4 C1 C5 H7 H6 CONECT C7 3 C8 N11 O15 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 C15 HN13 CONECT O14 1 C12 CONECT O15 1 C7 CONECT C15 3 N13 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 CL1 CONECT C16 3 C15 C17 C23 CONECT C23 4 C16 H231 H232 H233 CONECT CL1 1 C17 CONECT HN13 1 N13 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H7 1 C6 CONECT H6 1 C6 CONECT H8 1 C1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H10 1 C2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET 468 46 HETNAM 468 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRR HETNAM 2 468 OLIDINE-3-CARBOXAMIDE FORMUL 468 C18 H23 Cl1 N2 O2 RESIDUE 469 66 CONECT CAC 4 NBG HAC HACA HACB CONECT NBG 3 CAC CAD CAV CONECT CAD 4 NBG HAD HADA HADB CONECT CAV 3 NBG OAG CAU CONECT OAG 1 CAV CONECT CAU 3 CAV OAF CBB CONECT OAF 1 CAU CONECT CBB 3 CAU CBC CAQ CONECT CBC 3 CBB CAP CBD CONECT CAP 3 CBC CBA HAP CONECT CAQ 3 CBB NBJ HAQ CONECT NBJ 3 CAQ CAE CBD CONECT CAE 4 NBJ HAE HAEA HAEB CONECT CBD 3 CBC NBJ CAO CONECT CAO 3 CBD CAY HAO CONECT CAY 3 CAO CLA CBA CONECT CLA 1 CAY CONECT CBA 3 CAP CAY CAW CONECT CAW 3 CBA OAH NBI CONECT OAH 1 CAW CONECT NBI 3 CAW CBF CAT CONECT CBF 4 NBI CAS CAB HBF CONECT CAS 4 CBF NBH HAS HASA CONECT CAB 4 CBF HAB HABA HABB CONECT CAT 4 NBI CBE HAT HATA CONECT CBE 4 CAT CAA NBH HBE CONECT CAA 4 CBE HAA HAAA HAAB CONECT NBH 3 CAS CBE CAR CONECT CAR 4 NBH CAZ HAR HARA CONECT CAZ 3 CAR CAM CAN CONECT CAM 3 CAZ CAK HAM CONECT CAK 3 CAM CAX HAK CONECT CAX 3 CAK FAI CAL CONECT FAI 1 CAX CONECT CAL 3 CAX CAN HAL CONECT CAN 3 CAZ CAL HAN CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAO 1 CAO CONECT HBF 1 CBF CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HBE 1 CBE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN END HET 469 66 HETNAM 469 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethyl HETNAM 2 469 piperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-di HETNAM 3 469 methyl-2-oxoacetamide FORMUL 469 C27 H30 Cl1 F1 N4 O3 RESIDUE 46A 58 CONECT N1 2 C23 C25 CONECT C5 4 C6 N H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C9 C11 H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C17 3 C12 C16 C18 CONECT C28 3 C23 C27 H28 CONECT C 4 C2 C31 H HA CONECT C2 4 C C3 H2 H2A CONECT C3 4 C2 N H3 H3A CONECT N 3 C5 C3 C25 CONECT C9 3 C8 C10 C12 CONECT C11 3 C6 C10 H11 CONECT C12 3 C13 C17 C9 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 N19 N22 CONECT N19 2 C18 N20 CONECT N20 2 N19 N21 CONECT N21 3 N20 N22 H27 CONECT N22 2 C18 N21 CONECT C23 3 N1 C28 C30 CONECT C25 3 N1 N N2 CONECT N2 2 C25 C27 CONECT C27 3 C28 N2 C29 CONECT C29 4 C27 H29 H29A H29B CONECT C30 4 C23 H30 H30A H30B CONECT C31 4 C H31 H31A H31B CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H28 1 C28 CONECT H 1 C CONECT HA 1 C CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H27 1 N21 END HET 46A 58 HETNAM 46A N-butyl-4,6-dimethyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl- HETNAM 2 46A 4-yl]methyl}pyrimidin-2-amine FORMUL 46A C24 H27 N7 RESIDUE 46B 46 CONECT O19 2 C18 H19 CONECT C18 3 O19 O20 C17 CONECT O20 1 C18 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C13 CONECT C13 3 O16 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C10 H15 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C2 CONECT C2 3 C10 N1 C3 CONECT N1 2 C2 C9 CONECT C9 3 N1 C8 N4 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C3 3 C2 N4 N21 CONECT N4 3 C9 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C7 C5 BR1 CONECT BR1 1 C6 CONECT N21 3 C3 C22 H121 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT H19 1 O19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H121 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET 46B 46 HETNAM 46B {4-[6-BROMO-3-(BUTYLAMINO)IMIDAZO[1,2-A]PYRIDIN-2-YL]PH HETNAM 2 46B ENOXY}ACETIC ACID FORMUL 46B C19 H20 Br1 N3 O3 RESIDUE 46C 52 CONECT C4 3 C5 C13 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C10 3 C15 C3 C11 CONECT N12 3 C13 C26 C11 CONECT C13 3 C4 N12 O16 CONECT C15 3 C10 C39 C43 CONECT C17 3 C11 O18 C19 CONECT C20 4 C19 H20 H20A H20B CONECT C26 4 N12 C27 H26 H26A CONECT C1 3 C6 C2 CL14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C10 C2 CONECT C11 3 C10 N12 C17 CONECT CL14 1 C1 CONECT O16 1 C13 CONECT O18 1 C17 CONECT C19 4 C17 C20 H19 H19A CONECT C27 3 C26 C30 C34 CONECT C30 3 C27 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C49 CONECT C33 3 C32 C34 H33 CONECT C34 3 C27 C33 H34 CONECT C39 3 C15 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C15 C42 H43 CONECT C49 3 C32 O50 O51 CONECT O50 1 C49 CONECT O51 2 C49 HO51 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H2 1 C2 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT HO51 1 O51 END HET 46C 52 HETNAM 46C 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H HETNAM 2 46C )-yl)methyl]benzoic acid FORMUL 46C C26 H20 Cl1 N1 O4 RESIDUE 46D 51 CONECT O6A 2 C6 H6A CONECT C6 3 O6A O6B C5 CONECT O6B 1 C6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 C2 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 OP1 H4 CONECT OP1 2 C4 CP1 CONECT CP1 4 OP1 OP5 CP2 HP1 CONECT OP5 2 CP1 CP5 CONECT CP5 4 OP5 CP6 CP4 HP5 CONECT CP6 4 CP5 OP6 HP61 HP62 CONECT OP6 2 CP6 CP7 CONECT CP7 4 OP6 CP9 CP8 OP4 CONECT CP9 3 CP7 OP7 OP8 CONECT OP7 1 CP9 CONECT OP8 2 CP9 HP8 CONECT CP8 4 CP7 HP81 HP82 HP83 CONECT OP4 2 CP7 CP4 CONECT CP4 4 CP5 OP4 CP3 HP4 CONECT CP3 4 CP4 OP3 CP2 HP3 CONECT OP3 2 CP3 H6 CONECT CP2 4 CP1 CP3 OP2 HP2 CONECT OP2 2 CP2 H7 CONECT O1 2 C1 HO1 CONECT H6A 1 O6A CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HP1 1 CP1 CONECT HP5 1 CP5 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP8 1 OP8 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HP4 1 CP4 CONECT HP3 1 CP3 CONECT H6 1 OP3 CONECT HP2 1 CP2 CONECT H7 1 OP2 CONECT HO1 1 O1 END HET 46D 51 HETSYN 46D 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->4)-BETA- HETSYN 2 46D D-GLUCURONIC ACID HETNAM 46D (4AR,6R,7S,8R,8AR)-8-((5R,6R)-3-CARBOXY-TETRAHYDRO-4,5, HETNAM 2 46D 6-TRIHYDROXY-2H-PYRAN-2-YLOXY)-HEXAHYDRO-6,7-DIHYDROXY- HETNAM 3 46D 2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID) FORMUL 46D C15 H22 O14 RESIDUE 46F 62 CONECT C1 3 C3 C11 H1 CONECT C2 3 C4 C11 H2 CONECT C3 3 C1 C12 H3 CONECT C4 3 C2 C12 H4 CONECT C5 3 C7 C13 H5 CONECT C6 3 C8 C13 H6 CONECT C7 3 C5 C14 H7 CONECT C8 3 C6 C14 H8 CONECT C9 3 C10 C15 H9 CONECT C10 3 C9 C16 H10 CONECT C11 3 C1 C2 C23 CONECT C12 3 C3 C4 O33 CONECT C13 3 C5 C6 O34 CONECT C14 3 C7 C8 S38 CONECT C15 3 C9 N25 N27 CONECT C16 3 C10 N26 CL39 CONECT C17 3 C21 N29 O30 CONECT C18 4 C19 N27 H18 H18A CONECT C19 4 C18 N28 H19 H19A CONECT C20 4 C21 N27 H20 H20A CONECT C21 4 C17 C20 N28 H21 CONECT C22 4 O33 H22 H22A H22B CONECT C23 4 C11 N29 H23 H23A CONECT C24 4 O34 F35 F36 F37 CONECT N25 2 C15 N26 CONECT N26 2 C16 N25 CONECT N27 3 C15 C18 C20 CONECT N28 3 C19 C21 S38 CONECT N29 3 C17 C23 HN29 CONECT O30 1 C17 CONECT O31 1 S38 CONECT O32 1 S38 CONECT O33 2 C12 C22 CONECT O34 2 C13 C24 CONECT F35 1 C24 CONECT F36 1 C24 CONECT F37 1 C24 CONECT S38 4 C14 N28 O31 O32 CONECT CL39 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN29 1 N29 END HET 46F 62 HETNAM 46F (2R)-4-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{ HETNAM 2 46F [4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carbo HETNAM 3 46F xamide FORMUL 46F C24 H23 Cl1 F3 N5 O5 S1 RESIDUE 46G 48 CONECT C22 4 C21 H1 H2 H3 CONECT C21 3 C22 C20 N5 CONECT C20 3 C21 C7 H4 CONECT N5 2 C21 O2 CONECT O2 2 N5 C7 CONECT C7 3 C20 O2 C1 CONECT C1 3 C7 C2 C5 CONECT C2 3 C1 C3 H5 CONECT C3 3 C2 F1 C4 CONECT F1 1 C3 CONECT C5 3 C1 N1 H6 CONECT N1 3 C5 C4 C6 CONECT C4 3 C3 N1 N2 CONECT N2 2 C4 N3 CONECT N3 2 N2 C6 CONECT C6 3 N1 N3 C8 CONECT C8 4 C6 C18 F2 C9 CONECT C18 4 C8 H7 H8 H9 CONECT F2 1 C8 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H10 CONECT C13 3 C14 C17 C12 CONECT C17 3 C13 C16 H11 CONECT C16 3 C17 O1 C15 CONECT O1 2 C16 C19 CONECT C19 4 O1 H12 H13 H14 CONECT C15 3 C16 N4 H15 CONECT N4 2 C15 C12 CONECT C12 3 C13 N4 C11 CONECT C11 3 C12 C10 H16 CONECT C10 3 C9 C11 H17 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C22 CONECT H4 1 C20 CONECT H5 1 C2 CONECT H6 1 C5 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C14 CONECT H11 1 C17 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C15 CONECT H16 1 C11 CONECT H17 1 C10 END HET 46G 48 HETNAM 46G 6-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-y HETNAM 2 46G l)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyqu HETNAM 3 46G inoline FORMUL 46G C22 H17 F2 N5 O2 RESIDUE 46K 42 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 S1 C2 HN1 CONECT O1 1 C2 CONECT S1 4 N1 O2 C3 O3 CONECT C2 3 C1 N1 O1 CONECT N2 3 C6 C7 HN2 CONECT O2 1 S1 CONECT S2 2 C14 C15 CONECT C3 3 S1 C4 C18 CONECT N3 3 C9 C10 HN3 CONECT O3 1 S1 CONECT C4 3 C3 C5 H4 CONECT N4 2 C13 C14 CONECT O4 1 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 C17 CONECT C7 3 N2 C8 H7 CONECT C8 3 C7 C9 C16 CONECT C9 3 N3 O4 C8 CONECT C10 3 N3 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 N4 C12 C15 CONECT C14 3 S2 N4 H14 CONECT C15 3 S2 C13 C16 CONECT C16 3 C8 C10 C15 CONECT C17 3 C6 C18 H17 CONECT C18 3 C3 C17 H18 CONECT HN3 1 N3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN2 1 N2 END HET 46K 42 HETNAM 46K N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]i HETNAM 2 46K ndol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide FORMUL 46K C18 H14 N4 O4 S2 RESIDUE 46M 31 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C4 C2 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 C7 CONECT C7 4 O4 C9 C8 O6 CONECT C9 3 C7 O7 O8 CONECT O7 2 C9 HO7 CONECT O8 1 C9 CONECT C8 4 C7 H81 H82 H83 CONECT O6 2 C7 C6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C3 C1 O2 H2 CONECT O2 2 C2 HO2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 46M 31 HETSYN 46M [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE] HETNAM 46M (4AR,6R,7S,8R,8AS)-HEXAHYDRO-6,7,8-TRIHYDROXY-2-METHYLP HETNAM 2 46M YRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID FORMUL 46M C9 H14 O8 RESIDUE 46U 58 CONECT O32 1 C14 CONECT C14 3 O32 C5 N1 CONECT C5 4 C14 O21 H5 H5A CONECT O21 2 C5 C44 CONECT C44 4 O21 C49 C45 H44 CONECT C49 4 C44 C48 H49 H49A CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C45 H46 H46A CONECT C45 4 C44 C46 H45 H45A CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C21 C27 CONECT C21 3 C28 N46 N47 CONECT N46 2 C21 HN46 CONECT N47 3 C21 HN47 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H27 1 C27 CONECT H26 1 C26 END HET 46U 58 HETNAM 46U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethan HETNAM 2 46U oyl)pyrrolidine-2-carboxamide FORMUL 46U C21 H30 N4 O3 RESIDUE 46Z 37 CONECT O1 2 C1 HO1 CONECT P 4 O5 OP1 OP2 OP3 CONECT C1 4 O1 C2 O4 H1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 O5 H4 CONECT O4 2 C1 C4 CONECT O5 2 P C4 CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAP HAH CONECT CAI 3 CAG CAP HAI CONECT CAJ 4 CAK OP3 HAJ HAJA CONECT CAK 4 CAJ CAP HAK HAKA CONECT CAP 3 CAH CAI CAK CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P CAJ CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HOP2 1 OP2 END HET 46Z 37 HETSYN 46Z Inhibitor CZ-46 based on arabinosyl-2-fluoro-2-deoxynic HETSYN 2 46Z otinamide mononucleotide, bound form HETNAM 46Z (2R,3R,4S,5S)-4-fluoro-3,5-dihydroxytetrahydrofuran-2-y HETNAM 2 46Z l 2-phenylethyl hydrogen (S)-phosphate FORMUL 46Z C12 H16 F1 O7 P1 RESIDUE 470 64 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C17 C23 HN1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 3 C5 C10 C22 CONECT C10 3 C9 C11 C17 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 N1 C10 C18 C21 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C17 C20 C22 H21 CONECT C22 4 C9 C21 H22 H22A CONECT C23 3 N1 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 470 64 HETNAM 470 (3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a- HETNAM 2 470 tetrahydropentalen-3a(1H)-amine FORMUL 470 C28 H35 N1 RESIDUE 471 81 CONECT N 3 CA C1A HN CONECT CA 4 N CB C4A HCA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HCD1 CONECT CD2 3 CG CE2 HCD2 CONECT CE1 3 CD1 CZ HCE1 CONECT CE2 3 CD2 CZ HCE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C3A CONECT C1A 3 N C1F C1B CONECT C1F 3 C1A C1G HC1F CONECT C1B 4 C1A H1B1 H1B2 HIB3 CONECT C1H 3 C1I C1M C1G CONECT C1I 3 C1H C1J HC1I CONECT C1J 3 C1I C1K HC1J CONECT C1K 3 C1J C1N C1L CONECT C1N 4 C1K F1Q F1P F1O CONECT F1Q 1 C1N CONECT F1P 1 C1N CONECT F1O 1 C1N CONECT C1L 3 C1K C1M HC1L CONECT C1M 3 C1H C1L HC1M CONECT C1G 3 C1F C1H O1G CONECT O1G 1 C1G CONECT O3F 2 C3G C3D CONECT C3G 3 O3F N3H C3I CONECT N3H 2 C3G C3C CONECT C3C 3 N3H C3D C3B CONECT C3D 3 O3F C3C C3E CONECT C3E 4 C3D H3E1 H3E2 H3E3 CONECT C3I 3 C3G C3N C3J CONECT C3N 3 C3I C3M HC3N CONECT C3M 3 C3N C3L HC3M CONECT C3L 3 C3M C3K HC3L CONECT C3K 3 C3L C3J HC3K CONECT C3J 3 C3I C3K HC3J CONECT C3A 4 OH C3B H3A1 H3A2 CONECT C3B 4 C3C C3A H3B1 H3B2 CONECT C4A 4 CA N4B H4A1 H4A2 CONECT N4B 3 C4A C4C HN4B CONECT C4C 3 N4B O4C C4D CONECT O4C 1 C4C CONECT C4D 4 C4C C4E H4D1 H4D2 CONECT C4E 4 C4D H4E1 H4E2 H4E3 CONECT HN 1 N CONECT HCA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HCD1 1 CD1 CONECT HCD2 1 CD2 CONECT HCE1 1 CE1 CONECT HCE2 1 CE2 CONECT HC1F 1 C1F CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT HIB3 1 C1B CONECT HC1I 1 C1I CONECT HC1J 1 C1J CONECT HC1L 1 C1L CONECT HC1M 1 C1M CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3E3 1 C3E CONECT HC3N 1 C3N CONECT HC3M 1 C3M CONECT HC3L 1 C3L CONECT HC3K 1 C3K CONECT HC3J 1 C3J CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN4B 1 N4B CONECT H4D1 1 C4D CONECT H4D2 1 C4D CONECT H4E1 1 C4E CONECT H4E2 1 C4E CONECT H4E3 1 C4E END HET 471 81 HETNAM 471 N-((2S)-2-({(1Z)-1-METHYL-3-OXO-3-[4-(TRIFLUOROMETHYL) HETNAM 2 471 PHENYL]PROP-1-ENYL}AMINO)-3-{4-[2-(5-METHYL-2-PHENYL-1, HETNAM 3 471 3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE FORMUL 471 C35 H36 F3 N3 O4 RESIDUE 472 43 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 C4 CONECT O1 1 C2 CONECT C2 3 N1 O1 C3 CONECT N2 2 C3 C4 CONECT C3 4 C2 N2 C5 C10 CONECT N3 3 C4 HN3 HN3A CONECT C4 3 N1 N2 N3 CONECT N4 2 C7 C8 CONECT C5 3 C3 C6 C9 CONECT N5 2 C19 C20 CONECT C6 3 C5 C7 H6 CONECT C7 3 N4 C6 H7 CONECT C8 3 N4 C9 H8 CONECT C9 3 C5 C8 H9 CONECT C10 3 C3 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 C17 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 N5 C18 H19 CONECT C20 3 N5 C16 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET 472 43 HETNAM 472 (5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylp HETNAM 2 472 henyl)-3,5-dihydro-4H-imidazol-4-one FORMUL 472 C20 H17 N5 O1 RESIDUE 474 62 CONECT C1 4 C2 C5 C32 H1 CONECT C2 4 C1 C3 N6 H2 CONECT C3 3 C2 N4 O7 CONECT N4 3 C3 C18 C21 CONECT C5 3 C1 O8 N9 CONECT N6 3 C2 HN61 HN62 CONECT O7 1 C3 CONECT O8 1 C5 CONECT N9 3 C5 C10 C14 CONECT C10 4 N9 H101 H102 H103 CONECT C14 4 N9 H141 H142 H143 CONECT C18 4 N4 C19 H181 H182 CONECT C19 4 C18 C20 F28 F62 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 N4 C20 H211 H212 CONECT F28 1 C19 CONECT C29 4 C30 C34 C51 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C1 C31 C33 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C48 3 C49 N53 N56 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C29 C50 C52 CONECT C52 3 C51 N53 H52 CONECT N53 3 C48 C52 N54 CONECT N54 2 N53 C55 CONECT C55 3 N54 N56 H55 CONECT N56 2 C48 C55 CONECT F62 1 C19 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H1 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H32 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H52 1 C52 CONECT H55 1 C55 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 END HET 474 62 HETSYN 474 6-(4-{(1S,2S)-2-AMMONIO-3-(3,3-DIFLUOROPYRROLIDIN-1-YL) HETSYN 2 474 -1-[(DIMETHYLAMINO)CARBONYL] -3-OXOPROPYL}CYCLOHEXYL)[1 HETSYN 3 474 ,2,4]TRIAZOLO[1,5-A]PYRIDIN-1-IUM HETNAM 474 (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIM HETNAM 2 474 ETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6- HETNAM 3 474 YLCYCLOHEXYL)BUTANAMIDE FORMUL 474 C22 H30 F2 N6 O2 RESIDUE 475 40 CONECT C2 4 C3 C1 O2 H2 CONECT N2 3 C9 C8 HN2 CONECT C3 4 C2 C4 O3 H3 CONECT C5 4 C4 O5 C6 H5 CONECT O6 2 C6 HO6 CONECT C4 4 C3 C5 O4 H4 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N3 H13 CONECT N3 2 C13 C9 CONECT C9 3 N2 C10 N3 CONECT C8 3 N2 O8 C7 CONECT O8 1 C8 CONECT C7 3 C8 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 C2 N1 O5 H1 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H6 H6A CONECT O4 2 C4 HO4 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT HO2 1 O2 END HET 475 40 HETNAM 475 N-[oxo(pyridin-2-ylamino)acetyl]-beta-D-glucopyranosyla HETNAM 2 475 mine FORMUL 475 C13 H17 N3 O7 RESIDUE 476 40 CONECT O11 1 P10 CONECT P10 4 O11 O13 O12 C8 CONECT O13 2 P10 H1 CONECT O12 2 P10 H2 CONECT C8 4 P10 P9 C7 H3 CONECT P9 4 C8 O15 O14 O16 CONECT O15 2 P9 H4 CONECT O14 1 P9 CONECT O16 2 P9 H5 CONECT C7 4 C8 N2 H6 H7 CONECT N2 3 C7 C1 C3 CONECT C1 3 N2 C6 H8 CONECT C6 3 C1 C5 C17 CONECT C5 3 C6 C4 H9 CONECT C4 3 C5 C3 H10 CONECT C3 3 N2 C4 H11 CONECT C17 4 C6 C18 H12 H13 CONECT C18 4 C17 C19 H14 H15 CONECT C19 4 C18 C20 H16 H17 CONECT C20 4 C19 H18 H19 H20 CONECT H1 1 O13 CONECT H2 1 O12 CONECT H3 1 C8 CONECT H4 1 O15 CONECT H5 1 O16 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C1 CONECT H9 1 C5 CONECT H10 1 C4 CONECT H11 1 C3 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C20 END HET 476 40 HETNAM 476 3-butyl-1-(2,2-diphosphonoethyl)pyridinium FORMUL 476 C11 H20 N1 O6 P2 1+ RESIDUE 477 45 CONECT CAU 4 CAT H1 H2 H3 CONECT CAT 4 CAU CAR H4 H5 CONECT CAR 4 CAT CAW OAS CAJ CONECT CAW 4 CAR CAX H6 H7 CONECT CAX 4 CAW H8 H9 H10 CONECT OAS 2 CAR H11 CONECT CAJ 3 CAR CAI CAK CONECT CAI 3 CAJ CAH H12 CONECT CAK 3 CAJ CAL H13 CONECT CAL 3 CAK CAG H14 CONECT CAG 3 CAL CAF CAH CONECT CAF 3 CAG CAD H15 CONECT CAH 3 CAI CAG NAE CONECT NAE 3 CAH CAD H16 CONECT CAD 3 CAF NAE CAC CONECT CAC 3 CAD NAB CAN CONECT NAB 3 CAC NAA H17 CONECT NAA 2 NAB CAM CONECT CAM 3 NAA CAQ CAN CONECT CAQ 3 CAM CAP H18 CONECT CAN 3 CAC CAM SAO CONECT SAO 2 CAN CAP CONECT CAP 3 CAQ SAO CAV CONECT CAV 4 CAP FAZ FAY H19 CONECT FAZ 1 CAV CONECT FAY 1 CAV CONECT H1 1 CAU CONECT H2 1 CAU CONECT H3 1 CAU CONECT H4 1 CAT CONECT H5 1 CAT CONECT H6 1 CAW CONECT H7 1 CAW CONECT H8 1 CAX CONECT H9 1 CAX CONECT H10 1 CAX CONECT H11 1 OAS CONECT H12 1 CAI CONECT H13 1 CAK CONECT H14 1 CAL CONECT H15 1 CAF CONECT H16 1 NAE CONECT H17 1 NAB CONECT H18 1 CAQ CONECT H19 1 CAV END HET 477 45 HETNAM 477 3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]- HETNAM 2 477 1H-indol-6-yl}pentan-3-ol FORMUL 477 C19 H19 F2 N3 O1 S1 RESIDUE 478 70 CONECT C1 4 C4 O6 H11A H12A CONECT C2 4 C4 C25 H21A H22A CONECT C3 3 N1 O1 O2 CONECT C4 4 C1 C2 O1 H4 CONECT C5 4 C6 C7 N1 H5 CONECT C6 4 C5 C14 O3 H6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 C11 H9 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C13 H11 CONECT C12 3 C10 C13 H12 CONECT C13 3 C11 C12 H13 CONECT C14 4 C6 N2 H141 H142 CONECT C15 4 C16 N2 H151 H152 CONECT C16 4 C15 C23 C24 H16 CONECT C17 3 C18 C22 S1 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N3 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C16 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT C25 4 C2 O6 H251 H252 CONECT N1 3 C3 C5 HN1 CONECT N2 3 C14 C15 S1 CONECT N3 3 C20 HN31 HN32 CONECT O1 2 C3 C4 CONECT O2 1 C3 CONECT O3 2 C6 HO3 CONECT O4 1 S1 CONECT O5 1 S1 CONECT O6 2 C1 C25 CONECT S1 4 C17 N2 O4 O5 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HO3 1 O3 END HET 478 70 HETSYN 478 Amprenavir HETNAM 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL- HETNAM 2 478 2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL E HETNAM 3 478 STER FORMUL 478 C25 H35 N3 O6 S1 RESIDUE 47C 42 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 O H4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT CM2 4 O CD HM21 HM22 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H55 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P H2P CONECT O 2 N4 CM2 CONECT CD 3 CM2 CE HD CONECT CE 3 CD HE5 HE6 CONECT OP3 2 P H3P CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H5 1 C5 CONECT H4 1 N4 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HD 1 CD CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2P 1 OP2 CONECT H55 1 O3' CONECT HE5 1 CE CONECT HE6 1 CE CONECT H3P 1 OP3 END HET 47C 42 HETNAM 47C 2'-DEOXY-N-(PROP-2-EN-1-YLOXY)CYTIDINE 5'-(DIHYDROGEN P HETNAM 2 47C HOSPHATE) FORMUL 47C C12 H18 N3 O8 P1 RESIDUE 47D 33 CONECT C1 3 N C10 C15 CONECT N 2 C1 C2 CONECT C2 3 N C3 S CONECT C3 4 C2 N2 H31 H32 CONECT N2 3 C3 C4 C9 CONECT C4 3 N2 O1 N3 CONECT O1 1 C4 CONECT N3 3 C4 C5 C7 CONECT C5 4 N3 C6 H51 H52 CONECT C6 3 C5 O2 O3 CONECT O2 2 C6 HO2 CONECT O3 1 C6 CONECT C7 3 N3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 C8 O4 CONECT O4 1 C9 CONECT S 2 C2 C10 CONECT C10 3 C1 S C12 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 CL C15 CONECT CL 1 C14 CONECT C15 3 C1 C14 H15 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 END HET 47D 33 HETNAM 47D {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3 HETNAM 2 47D ,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID FORMUL 47D C14 H10 Cl1 N3 O4 S1 RESIDUE 47N 42 CONECT OAG 2 CAB HAG CONECT CAB 4 OAG CAC CAA HAB CONECT CAC 4 CAB CAD OAH HAC CONECT CAD 4 CAC OAI CAE HAD CONECT OAI 2 CAD HAI CONECT OAH 2 CAC CAF CONECT CAF 4 OAH CAE HAF1 HAF2 CONECT CAE 4 CAD CAF OAJ HAE CONECT OAJ 2 CAE CAA CONECT CAA 4 CAB OAJ O3 HAA CONECT O3 2 CAA C3 CONECT C3 4 O3 C4 C2 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HB CONECT C2 4 C3 C1 O2 H2 CONECT O2 2 C2 HC CONECT HAG 1 OAG CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAI 1 OAI CONECT HAE 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT H3 1 C3 CONECT H4 1 C4 CONECT H2 1 C2 CONECT HA 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT H1 1 C1 CONECT HB 1 O1 CONECT HC 1 O2 END HET 47N 42 HETNAM 47N NEOAGAROBIOSE FORMUL 47N C12 H20 O10 RESIDUE 47W 56 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C22 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O6 C20 CONECT O6 2 C5 C7 CONECT C7 4 O6 C8 H7 H7A CONECT C8 2 C7 C9 CONECT C9 2 C8 C10 CONECT C10 3 C9 C11 C19 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C13 C17 C19 CONECT C19 3 C10 C18 H19 CONECT C20 3 C5 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C3 C21 C23 CONECT C23 4 C22 N24 H23 H23A CONECT N24 4 C23 C26 C32 HN24 CONECT C26 4 N24 C27 H26 H26A CONECT C27 4 C26 N28 H27 H27A CONECT N28 4 C27 C31 HN28 HN2A CONECT C31 4 N28 C32 H31 H31A CONECT C32 4 N24 C31 H32 H32A CONECT HN24 1 N24 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 END HET 47W 56 HETNAM 47W 1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methox HETNAM 2 47W ybenzyl)piperazinediium FORMUL 47W C24 H27 N3 O2 2+ RESIDUE 47X 30 CONECT CAA 3 CAB CAD HAA CONECT CAB 3 CAA CAC OAS CONECT CAC 3 CAB CAF HAC CONECT CAD 3 CAA CAE HAD CONECT CAE 3 CAD CAF CAJ CONECT CAF 3 CAC CAE OAG CONECT OAG 2 CAF CAH CONECT CAH 3 OAG CAI HAH CONECT CAI 3 CAH CAJ CAK CONECT CAJ 3 CAE CAI OAT CONECT CAK 3 CAI CAL CAP CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAN OAR CONECT CAN 3 CAM CAO OAQ CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAK CAO HAP CONECT OAQ 2 CAN HOAQ CONECT OAR 2 CAM HOAR CONECT OAS 2 CAB HOAS CONECT OAT 1 CAJ CONECT HAA 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HOAS 1 OAS END HET 47X 30 HETNAM 47X 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one FORMUL 47X C15 H10 O5 RESIDUE 480 37 CONECT C8 4 C7 H1 H2 H3 CONECT C24 4 C22 O25 H4 H5 CONECT C7 4 C8 C6 H6 H7 CONECT C6 4 C7 C5 H8 H9 CONECT C5 4 C6 C4 H10 H11 CONECT C4 4 C5 C3 H12 H13 CONECT C3 4 C4 C2 H14 H15 CONECT C2 4 C3 C1 H16 H17 CONECT C21 4 C22 O20 H18 H19 CONECT C1 3 C2 O19 O20 CONECT C22 4 C24 C21 O23 H20 CONECT O19 1 C1 CONECT O25 2 C24 H21 CONECT O23 2 C22 H22 CONECT O20 2 C21 C1 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C24 CONECT H5 1 C24 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C2 CONECT H17 1 C2 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 O25 CONECT H22 1 O23 END HET 480 37 HETNAM 480 (2S)-2,3-dihydroxypropyl octanoate FORMUL 480 C11 H22 O4 RESIDUE 481 81 CONECT O34 1 C32 CONECT C32 3 O34 C33 N31 CONECT C33 3 C32 C39 C35 CONECT C39 3 C33 C38 H1 CONECT C38 3 C39 C37 H2 CONECT C37 3 C38 C40 C36 CONECT C40 4 C37 C43 C42 C41 CONECT C43 4 C40 H3 H4 H5 CONECT C42 4 C40 H6 H7 H8 CONECT C41 4 C40 H9 H10 H11 CONECT C36 3 C37 C35 H12 CONECT C35 3 C33 C36 H13 CONECT N31 3 C32 C13 H14 CONECT C13 3 N31 C12 C14 CONECT C12 3 C13 C11 H15 CONECT C14 3 C13 C15 H16 CONECT C15 3 C14 C16 H17 CONECT C16 3 C15 C11 H18 CONECT C11 3 C12 C16 C3 CONECT C3 3 C11 N2 C4 CONECT N2 2 C3 C1 CONECT C4 3 C3 N6 H19 CONECT N6 3 C4 C5 C7 CONECT C5 3 N6 N9 C1 CONECT N9 2 C5 C8 CONECT C8 3 N9 C7 H20 CONECT C7 3 N6 C8 H21 CONECT C1 3 N2 C5 N10 CONECT N10 3 C1 C17 H22 CONECT C17 3 N10 C20 C18 CONECT C20 3 C17 C21 H23 CONECT C21 3 C20 C22 H24 CONECT C22 3 C21 C19 C23 CONECT C19 3 C22 C18 H25 CONECT C18 3 C17 C19 H26 CONECT C23 3 C22 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C30 C26 CONECT C30 4 N25 C29 H27 H28 CONECT C29 4 C30 N28 H29 H30 CONECT N28 3 C29 C44 C27 CONECT C44 4 N28 H32 H33 H34 CONECT C27 4 N28 C26 H35 H36 CONECT C26 4 N25 C27 H37 H38 CONECT H1 1 C39 CONECT H2 1 C38 CONECT H3 1 C43 CONECT H4 1 C43 CONECT H5 1 C43 CONECT H6 1 C42 CONECT H7 1 C42 CONECT H8 1 C42 CONECT H9 1 C41 CONECT H10 1 C41 CONECT H11 1 C41 CONECT H12 1 C36 CONECT H13 1 C35 CONECT H14 1 N31 CONECT H15 1 C12 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C4 CONECT H20 1 C8 CONECT H21 1 C7 CONECT H22 1 N10 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C19 CONECT H26 1 C18 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C29 CONECT H30 1 C29 CONECT H32 1 C44 CONECT H33 1 C44 CONECT H34 1 C44 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H37 1 C26 CONECT H38 1 C26 END HET 481 81 HETNAM 481 4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbo HETNAM 2 481 nyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benz HETNAM 3 481 amide FORMUL 481 C35 H37 N7 O2 RESIDUE 482 30 CONECT C15 4 C14 H1 H2 H3 CONECT C14 4 C15 C13 H4 H5 CONECT C13 4 C14 C11 H6 H7 CONECT C11 3 C13 O12 C10 CONECT O12 1 C11 CONECT C10 4 C11 C8 H8 H9 CONECT C8 3 C10 O9 N7 CONECT O9 1 C8 CONECT N7 3 C8 C1 H10 CONECT C1 4 N7 C5 C2 H11 CONECT C5 4 C1 C4 H12 H13 CONECT C4 4 C5 OAP H14 H15 CONECT C2 3 C1 O6 OAP CONECT O6 1 C2 CONECT OAP 2 C4 C2 CONECT H1 1 C15 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 N7 CONECT H11 1 C1 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C4 CONECT H15 1 C4 END HET 482 30 HETNAM 482 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide FORMUL 482 C10 H15 N1 O4 RESIDUE 484 74 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C52 CONECT C3 3 C2 C4 C48 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H3 CONECT C48 4 C3 O49 H4 H5 CONECT O49 2 C48 H6 CONECT C52 4 C2 O53 H7 H8 CONECT O53 2 C52 H9 CONECT C10 4 C5 C27 H10 H11 CONECT C27 4 C10 C14 H12 H13 CONECT C14 3 C27 C17 C21 CONECT C17 3 C14 C18 H14 CONECT C18 3 C17 C19 C7 CONECT C19 3 C18 C20 C8 CONECT C20 3 C19 C21 H15 CONECT C21 3 C14 C20 H16 CONECT C8 4 C19 H17 H18 H19 CONECT C7 3 C18 C9 C11 CONECT C9 3 C7 C13 H20 CONECT C11 3 C7 C12 C15 CONECT C12 3 C11 C16 H21 CONECT C13 3 C9 C16 H22 CONECT C16 3 C12 C13 C24 CONECT C15 4 C11 C22 H23 H24 CONECT C24 4 C16 C25 C26 O2 CONECT C25 4 C24 C29 H25 H26 CONECT C26 4 C24 C28 H27 H28 CONECT O2 2 C24 H29 CONECT C28 4 C26 H30 H31 H32 CONECT C29 4 C25 H33 H34 H35 CONECT C22 4 C15 C23 H36 H37 CONECT C23 4 C22 H38 H39 H40 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C48 CONECT H5 1 C48 CONECT H6 1 O49 CONECT H7 1 C52 CONECT H8 1 C52 CONECT H9 1 O53 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C27 CONECT H13 1 C27 CONECT H14 1 C17 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C8 CONECT H20 1 C9 CONECT H21 1 C12 CONECT H22 1 C13 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 O2 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C29 CONECT H36 1 C22 CONECT H37 1 C22 CONECT H38 1 C23 CONECT H39 1 C23 CONECT H40 1 C23 END HET 484 74 HETNAM 484 3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl HETNAM 2 484 -2-propylbiphenyl-4-yl)pentan-3-ol FORMUL 484 C31 H40 O3 RESIDUE 485 51 CONECT O1 2 C2 H1 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 H81 H82 CONECT C9 4 C8 N10 C11 H9 CONECT N10 3 C9 H101 H102 CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 C18 H14 CONECT C15 3 C14 O16 O17 CONECT O16 2 C15 H16 CONECT O17 1 C15 CONECT C18 4 C14 C19 O23 H18 CONECT C19 4 C18 C20 O24 H19 CONECT C20 4 C19 C21 O25 H20 CONECT C21 4 C20 C22 O26 H21 CONECT C22 4 C21 O23 C27 H2 CONECT O23 2 C18 C22 CONECT O24 2 C19 H24 CONECT O25 2 C20 H25 CONECT O26 2 C21 H26 CONECT C27 4 C22 H271 H272 H273 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H2 1 C22 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H26 1 O26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET 485 51 HETSYN 485 SB-284485 HETNAM 485 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5-T HETNAM 2 485 RIHYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YL)- ACETIC ACID FORMUL 485 C17 H24 N2 O8 RESIDUE 486 67 CONECT O30 1 C2 CONECT C2 3 O30 C1 C3 CONECT C1 4 C2 C6 HC1A HC12 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C7 C5 CONECT C7 4 C4 C8 HC71 HC72 CONECT C5 3 C4 C6 C10 CONECT C6 4 C1 C5 HC61 HC62 CONECT C10 3 C5 C14 C9 CONECT C14 4 C10 C18 C13 HC14 CONECT C18 3 C14 C22 C26 CONECT C22 3 C18 C23 HC22 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 N27 C25 CONECT N27 3 C24 C29 C28 CONECT C29 4 N27 H291 H292 H293 CONECT C28 4 N27 H281 H282 H283 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C18 C25 HC26 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C19 C17 C11 CONECT C19 4 C12 H191 H192 H193 CONECT C17 4 C12 C31 O3 C16 CONECT C31 2 C17 C30 CONECT C30 2 C31 C32 CONECT C32 4 C30 H321 H322 H323 CONECT O3 2 C17 HO3 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C11 H151 H152 CONECT C11 4 C12 C15 C9 HC11 CONECT C9 4 C10 C11 C8 HC9 CONECT C8 4 C7 C9 HC81 HC82 CONECT HC1A 1 C1 CONECT HC12 1 C1 CONECT HC3 1 C3 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC14 1 C14 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HO3 1 O3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HC11 1 C11 CONECT HC9 1 C9 CONECT HC81 1 C8 CONECT HC82 1 C8 END HET 486 67 HETSYN 486 RU-486, MIFEPRISTONE HETNAM 486 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PRO HETNAM 2 486 P-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CY HETNAM 3 486 CLOPENTA[A]PHENANTHREN-3-ONE FORMUL 486 C29 H35 N1 O2 RESIDUE 488 37 CONECT C1 3 O1 C2 C6 CONECT N1 2 C12 C14 CONECT O1 2 C1 HO1 CONECT S1 2 C12 C13 CONECT C2 3 C1 C3 H2 CONECT N2 3 C15 C17 C18 CONECT S2 2 C15 C16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C12 CONECT C12 3 N1 S1 C6 CONECT C13 4 S1 C14 H13 H13A CONECT C14 4 N1 C13 C15 H14 CONECT C15 4 N2 S2 C14 H15 CONECT C16 4 S2 C17 H16 H16A CONECT C17 4 N2 C16 C19 H17 CONECT C18 4 N2 H18 H18A H18B CONECT C19 3 C17 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 H161 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H161 1 O21 END HET 488 37 HETSYN 488 Pyochelin HETNAM 488 (2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thi HETNAM 2 488 azol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid FORMUL 488 C14 H16 N2 O3 S2 RESIDUE 48B 49 CONECT F23 1 C17 CONECT C17 3 F23 C18 C22 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N24 N21 CONECT N24 3 C20 C30 HN24 CONECT C30 3 N24 C29 C25 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 O31 C26 CONECT O31 2 C27 HO31 CONECT C26 3 C27 C25 H26 CONECT C25 3 C30 C26 H25 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 N16 CONECT N16 3 C22 C11 HN16 CONECT C11 3 N16 C10 C12 CONECT C10 3 C11 C15 H10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N9 CONECT C15 3 C10 C14 H15 CONECT N9 3 C14 C7 HN9 CONECT C7 3 N9 O8 C4 CONECT O8 1 C7 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 CL1 C6 CONECT CL1 1 C5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H18 1 C18 CONECT HN24 1 N24 CONECT H29 1 C29 CONECT H28 1 C28 CONECT HO31 1 O31 CONECT H26 1 C26 CONECT H25 1 C25 CONECT HN16 1 N16 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN9 1 N9 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 48B 49 HETNAM 48B 2-chloro-N-[4-({5-fluoro-2-[(4-hydroxyphenyl)amino]pyri HETNAM 2 48B midin-4-yl}amino)phenyl]benzamide FORMUL 48B C23 H17 Cl1 F1 N5 O2 RESIDUE 48D 48 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C20 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 O7 C8 H6 CONECT O7 2 C6 HO7 CONECT C8 4 C6 O9 C11 H8 CONECT O9 2 C8 C10 CONECT C10 4 O9 H10 H10A H10B CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C2 C19 H20 H20A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 END HET 48D 48 HETNAM 48D (4E,6S,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclot HETNAM 2 48D etradeca-4,9-dien-1-one FORMUL 48D C17 H28 O3 RESIDUE 48K 49 CONECT S 4 O1 N2 O2 C5 CONECT C1 4 H1 H1A H1B N1 CONECT O1 1 S CONECT C2 4 H2 H2A H2B N1 CONECT N2 3 S C4 HN2 CONECT O2 1 S CONECT C3 4 C4 H3 H3A N1 CONECT N3 3 C8 C9 HN3 CONECT O3 1 C11 CONECT C4 4 N2 C3 H4 H4A CONECT N4 3 C11 C12 HN4 CONECT C5 3 S C6 C19 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N3 C7 C18 CONECT C9 3 N3 C10 H9 CONECT C10 3 C9 C11 C17 CONECT C11 3 O3 N4 C10 CONECT C12 3 N4 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C10 C12 C16 CONECT C18 3 C8 C19 H18 CONECT C19 3 C5 C18 H19 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT N1 3 C1 C2 C3 END HET 48K 49 HETNAM 48K N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3 HETNAM 2 48K H-indol-3-ylidene)methyl]amino}benzenesulfonamide FORMUL 48K C19 H22 N4 O3 S1 RESIDUE 48P 26 CONECT OAE 2 CAM HAE CONECT CAM 4 OAE CAL CAK HAM CONECT CAL 4 CAM OAD CAI HAL CONECT OAD 2 CAL HAD CONECT CAI 4 CAL CAN HAI1 HAI2 CONECT CAN 4 CAI CAJ OAF CAG CONECT CAJ 3 CAN OAC OAA CONECT OAC 1 CAJ CONECT OAA 2 CAJ HAA CONECT OAF 2 CAN HAF CONECT CAG 3 CAN CAK HAG CONECT CAK 3 CAM CAG CAH CONECT CAH 4 CAK OAB HAH1 HAH2 CONECT OAB 2 CAH HAB CONECT HAE 1 OAE CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAD 1 OAD CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAF 1 OAF CONECT HAG 1 CAG CONECT HAA 1 OAA CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAB 1 OAB END HET 48P 26 HETNAM 48P (1R,4R,5R)-1,4,5-trihydroxy-3-hydroxymethylcyclohex-2-e HETNAM 2 48P ne-1-carboxylic acid FORMUL 48P C8 H12 O6 RESIDUE 48S 37 CONECT C11 4 N9 H1 H2 H3 CONECT C13 3 C14 C15 C2 CONECT C14 3 C13 C17 H4 CONECT C15 3 C13 C16 H5 CONECT C16 3 C15 C18 H6 CONECT O5 2 P4 H7 CONECT P4 4 O5 O7 O6 C1 CONECT O7 1 P4 CONECT O6 2 P4 H8 CONECT C1 4 P4 C2 H9 H10 CONECT C2 4 C13 C1 C3 H11 CONECT C3 4 C2 C8 H12 H13 CONECT C8 3 C3 N9 O12 CONECT N9 3 C11 C8 O10 CONECT O10 2 N9 H14 CONECT O12 1 C8 CONECT C18 3 C16 C19 C17 CONECT C19 4 C18 H15 H16 H17 CONECT C17 3 C14 C18 H18 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C14 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 O5 CONECT H8 1 O6 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 O10 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C17 END HET 48S 37 HETNAM 48S [(2R)-4-[hydroxy(methyl)amino]-2-(4-methylphenyl)-4-oxo HETNAM 2 48S butyl]phosphonic acid FORMUL 48S C12 H18 N1 O5 P1 RESIDUE 48T 62 CONECT N1 3 CA1 H11N H12N CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 2 C1 H11 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT O12 1 C1 CONECT N2 3 CD1 CA2 H2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C13 CONECT CZ4 3 CE4 CH4 HZ4 CONECT CE4 3 CZ4 CD4 HE4 CONECT CD4 3 CE4 CG4 HD4 CONECT CG4 3 CD4 CB4 HG4 CONECT CB4 3 CG4 CH4 HB4 CONECT CH4 3 CZ4 CB4 CH5 CONECT CH5 3 CH4 CB5 CZ5 CONECT CB5 3 CH5 CG5 HB5 CONECT CG5 3 CB5 CD5 HG5 CONECT CD5 3 CG5 CE5 C14 CONECT CE5 3 CD5 CZ5 HE5 CONECT CZ5 3 CH5 CE5 HZ5 CONECT O5 1 C14 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT C13 4 SG2 C14 H131 H132 CONECT O31 1 C3 CONECT C14 3 CD5 O5 C13 CONECT O32 2 C3 H32 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT H11 1 O11 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H3 1 N3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HB4 1 CB4 CONECT HG4 1 CG4 CONECT HD4 1 CD4 CONECT HE4 1 CE4 CONECT HZ4 1 CZ4 CONECT HZ5 1 CZ5 CONECT HB5 1 CB5 CONECT HE5 1 CE5 CONECT HG5 1 CG5 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 END HET 48T 62 HETNAM 48T L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cyste HETNAM 2 48T inylglycine FORMUL 48T C24 H27 N3 O7 S1 RESIDUE 48Z 24 CONECT O1 2 C1 HO1 CONECT P 4 O5 OP1 OP2 SP3 CONECT C1 4 O1 C2 O4 H10 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 P C5 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT SP3 2 P HSP3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HOP2 1 OP2 CONECT HSP3 1 SP3 CONECT HO1 1 O1 CONECT H10 1 C1 END HET 48Z 24 HETSYN 48Z Inhibitor CZ-48 based on arabinosyl-2-fluoro-2-deoxynic HETSYN 2 48Z otinamide mononucleotide, bound form HETNAM 48Z 2-deoxy-2-fluoro-5-O-thiophosphono-alpha-D-arabinofuran HETNAM 2 48Z ose FORMUL 48Z C5 H10 F1 O6 P1 S1 RESIDUE 491 44 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 O06 H4 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H5 CONECT O05 1 C03 CONECT O06 2 C02 C07 CONECT C07 4 O06 C08 C12 H6 CONECT C08 4 C07 C09 N21 H7 CONECT C09 4 C08 O10 O16 H8 CONECT O10 2 C09 C11 CONECT C11 4 O10 C12 C14 H9 CONECT C12 4 C07 C11 O13 H10 CONECT O13 2 C12 H11 CONECT C14 4 C11 O15 H12 H13 CONECT O15 2 C14 H14 CONECT O16 2 C09 P17 CONECT P17 4 O16 O18 O19 O20 CONECT O18 2 P17 H15 CONECT O19 2 P17 H16 CONECT O20 1 P17 CONECT N21 3 C08 C22 H17 CONECT C22 3 N21 O23 C24 CONECT O23 1 C22 CONECT C24 4 C22 H18 H19 H20 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 O04 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 O13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 O15 CONECT H15 1 O18 CONECT H16 1 O19 CONECT H17 1 N21 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C24 END HET 491 44 HETNAM 491 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-p HETNAM 2 491 hosphono-alpha-D-glucopyranose FORMUL 491 C11 H20 N1 O11 P1 RESIDUE 492 21 CONECT N18 3 C17 HN18 HN1A CONECT C17 4 N18 C8 H17 H17A CONECT C8 3 C17 S7 C9 CONECT S7 2 C8 C6 CONECT C6 3 S7 C10 C1 CONECT C10 3 C6 C9 H10 CONECT C9 3 C8 C10 H9 CONECT C1 3 C6 S2 C5 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C1 C4 H5 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET 492 21 HETSYN 492 (5-thiophen-2-ylthiophen-2-yl)methylamine HETNAM 492 1-(2,2'-bithiophen-5-yl)methanamine FORMUL 492 C9 H9 N1 S2 RESIDUE 493 81 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O28 CONECT C4 3 C3 C5 P71 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C9 CONECT C7 4 C8 O28 H71 H72A CONECT C8 3 C7 O79 O80 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C11 N13 H10 CONECT C11 3 C10 N12 O17 CONECT N12 3 C11 C18 H12 CONECT N13 3 C10 C14 H13 CONECT C14 3 N13 C15 O16 CONECT C15 4 C14 H151 H152 H153 CONECT O16 1 C14 CONECT O17 1 C11 CONECT C18 4 N12 C19 C24 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 C25 CONECT C24 3 C18 N23 O27 CONECT C25 4 N23 C26 H251 H252 CONECT C26 3 C25 C49 C53 CONECT O27 1 C24 CONECT O28 2 C3 C7 CONECT C49 3 C26 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 C58 CONECT C52 3 C51 C53 H52 CONECT C53 3 C26 C52 H53 CONECT C58 3 C51 C59 C63 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C61 H60 CONECT C61 3 C60 C62 H61 CONECT C62 3 C61 C63 H62 CONECT C63 3 C58 C62 H63 CONECT P71 4 C4 O72 O73 O74 CONECT O72 2 P71 H72 CONECT O73 1 P71 CONECT O74 2 P71 H74 CONECT O79 2 C8 H79 CONECT O80 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72A 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H12 1 N12 CONECT H13 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H72 1 O72 CONECT H74 1 O74 CONECT H79 1 O79 END HET 493 81 HETSYN 493 RU85493 HETNAM 493 {4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN HETNAM 2 493 -3-YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENOXY}-ACETIC ACID FORMUL 493 C32 H36 N3 O9 P1 RESIDUE 494 45 CONECT C00 3 C01 C05 H1 CONECT C01 3 C00 C02 CL7 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 O0A CONECT C05 3 C00 C04 O0B CONECT CL7 1 C01 CONECT O0A 2 C04 C0C CONECT O0B 2 C05 C0O CONECT C0C 3 O0A C0D C0H CONECT C0D 3 C0C C0E H4 CONECT C0E 3 C0D C0F CL0 CONECT C0F 3 C0E C0G H5 CONECT C0G 3 C0F C0H C0M CONECT C0H 3 C0C C0G H6 CONECT CL0 1 C0E CONECT C0M 3 C0G C15 H7 CONECT C0O 4 O0B C0P H8 H9 CONECT C0P 4 C0O N0S H10 H11 CONECT N0S 3 C0P C0V C0Z CONECT C0V 3 N0S N0W O10 CONECT N0W 3 C0V C0X H12 CONECT C0X 3 N0W C0Y O12 CONECT C0Y 3 C0X C0Z H13 CONECT C0Z 3 N0S C0Y H14 CONECT O10 1 C0V CONECT O12 1 C0X CONECT C15 3 C0M C17 H15 CONECT C17 2 C15 N19 CONECT N19 1 C17 CONECT H1 1 C00 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C0D CONECT H5 1 C0F CONECT H6 1 C0H CONECT H7 1 C0M CONECT H8 1 C0O CONECT H9 1 C0O CONECT H10 1 C0P CONECT H11 1 C0P CONECT H12 1 N0W CONECT H13 1 C0Y CONECT H14 1 C0Z CONECT H15 1 C15 END HET 494 45 HETNAM 494 (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydr HETNAM 2 494 opyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenit HETNAM 3 494 rile FORMUL 494 C21 H15 Cl2 N3 O4 RESIDUE 495 17 CONECT CL 1 C8 CONECT C8 3 CL N2 C5 CONECT N2 2 C8 N1 CONECT N1 3 N2 C7 H1 CONECT C7 3 N1 O C6 CONECT O 1 C7 CONECT C6 3 C7 C5 C1 CONECT C5 3 C8 C6 C4 CONECT C1 3 C6 C2 H2 CONECT C2 3 C1 C3 H3 CONECT C3 3 C2 C4 H4 CONECT C4 3 C5 C3 H5 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 END HET 495 17 HETNAM 495 4-chlorophthalazin-1(2H)-one FORMUL 495 C8 H5 Cl1 N2 O1 RESIDUE 496 44 CONECT O1 1 C2 CONECT C2 3 O1 N3 C4 CONECT N3 3 C2 H1 H2 CONECT C4 3 C2 C5 C12 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 C10 H3 H4 CONECT C10 4 C6 C9 H5 H6 CONECT C9 4 C10 C8 H7 H8 CONECT C8 4 C9 C7 H9 H10 CONECT C7 3 C5 C8 S11 CONECT S11 2 C7 C12 CONECT C12 3 C4 S11 N13 CONECT N13 3 C12 C14 H11 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 N17 H12 H13 CONECT N17 3 C16 C24 N18 CONECT C24 3 N17 C25 H14 CONECT C25 3 C24 C26 C19 CONECT C26 4 C25 O29 H15 H16 CONECT O29 2 C26 H17 CONECT C19 3 C25 N18 C20 CONECT N18 2 N17 C19 CONECT C20 4 C19 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT H1 1 N3 CONECT H2 1 N3 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 N13 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C24 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 O29 END HET 496 44 HETNAM 496 2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1 HETNAM 2 496 -yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3 HETNAM 3 496 -carboxamide FORMUL 496 C16 H17 F3 N4 O3 S1 RESIDUE 497 52 CONECT C47 4 C45 H471 H472 H473 CONECT C45 4 C47 C39 H451 H452 CONECT C39 4 C45 C38 C27 H39 CONECT C38 4 C39 N37 H381 H382 CONECT N37 3 C38 C36 H37 CONECT C36 4 N37 C26 H361 H362 CONECT C26 3 C36 C27 C25 CONECT C27 3 C39 C26 C28 CONECT C28 3 C27 C22 H28 CONECT C22 3 C28 N21 C24 CONECT N21 3 C22 C20 H21 CONECT C20 3 N21 O23 C11 CONECT O23 1 C20 CONECT C11 3 C20 C12 C10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C4 H13 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C17 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C10 CONECT C10 3 C11 C3 H10 CONECT C17 3 C6 N18 N19 CONECT N18 3 C17 H181 H182 CONECT N19 2 C17 H19 CONECT C24 3 C22 C25 H24 CONECT C25 3 C26 C24 H25 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H37 1 N37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H28 1 C28 CONECT H21 1 N21 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H19 1 N19 CONECT H24 1 C24 CONECT H25 1 C25 END HET 497 52 HETSYN 497 6-[N-(4-ETHYL-1,2,3,4-TETRAHYDRO-6-ISOQUINOLINYL)CARBAM HETSYN 2 497 YL]-2-NAPHTHALENECARBOXAMIDINE HETNAM 497 6-[AMINO(IMINO)METHYL]-N-[(4R)-4-ETHYL-1,2,3,4-TETRAHYD HETNAM 2 497 ROISOQUINOLIN-6-YL]-2-NAPHTHAMIDE FORMUL 497 C23 H24 N4 O1 RESIDUE 498 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N11 CONECT S7 4 C3 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 HN10 HN1A CONECT N11 3 C6 C12 N15 CONECT C12 3 N11 C13 C19 CONECT C13 3 C12 N14 H13 CONECT C14 4 RU1 C15 C18 H14 CONECT N14 2 C13 N15 CONECT C15 3 RU1 C14 C16 CONECT N15 2 N11 N14 CONECT C16 3 RU1 C15 C17 CONECT C17 3 RU1 C16 C18 CONECT C18 3 RU1 C14 C17 CONECT C19 4 RU1 C12 C20 C23 CONECT C20 3 RU1 C19 C21 CONECT C21 3 RU1 C20 C22 CONECT C22 3 RU1 C21 C23 CONECT C23 3 RU1 C19 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 END HET 498 34 HETNAM 498 p-(5-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonam HETNAM 2 498 ide FORMUL 498 C18 H8 N4 O2 Ru1 S1 RESIDUE 49A 39 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 N9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT N4 3 C4 HN41 HN42 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT N9 3 C9 HN91 HN92 CONECT O10 1 C10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HN91 1 N9 CONECT HN92 1 N9 END HET 49A 39 HETNAM 49A 4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACI HETNAM 2 49A D FORMUL 49A C11 H19 N3 O6 RESIDUE 49C 39 CONECT C4 4 C5 C8 C13 O3 CONECT C14 3 C13 O15 C16 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 C7 C9 CONECT C11 3 C10 C12 H1 CONECT C7 4 C6 C8 H2 H3 CONECT C8 4 C4 C7 H4 H5 CONECT C9 3 C6 C10 H6 CONECT C10 3 C11 C9 H7 CONECT C12 3 C5 C11 H8 CONECT C13 4 C4 C14 H9 H10 CONECT O1 1 C2 CONECT C2 3 O1 O3 C16 CONECT O3 2 C4 C2 CONECT O15 2 C14 H11 CONECT C16 3 C14 C2 S17 CONECT S17 2 C16 C18 CONECT C18 3 S17 C19 C23 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 C23 H15 CONECT C23 3 C18 C22 CL CONECT CL 1 C23 CONECT H1 1 C11 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 O15 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C22 END HET 49C 39 HETNAM 49C (1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihyd HETNAM 2 49C rospiro[indene-1,2'-pyran]-6'(3'H)-one FORMUL 49C C19 H15 Cl1 O3 S1 RESIDUE 49J 42 CONECT CAJ 4 CAH NAX H1 H2 CONECT CAH 4 CAJ OAO H3 H4 CONECT OAO 2 CAH CAI CONECT CAI 4 OAO CAK H5 H6 CONECT CAK 4 CAI NAX H7 H8 CONECT NAX 3 CAJ CAK CAU CONECT CAU 3 NAX SAP CAW CONECT SAP 2 CAU NAM CONECT NAM 2 SAP CAV CONECT CAV 3 NAM CAG CAW CONECT CAG 3 CAV CAS H12 CONECT CAW 3 CAU CAV NAL CONECT NAL 2 CAW CAE CONECT CAE 3 NAL CAS H13 CONECT CAS 3 CAG CAE CAR CONECT CAR 3 CAS CAF CAD CONECT CAF 3 CAR CAT H14 CONECT CAD 3 CAR CAC H15 CONECT CAC 3 CAD CAQ H16 CONECT CAQ 3 CAC NAB CAT CONECT NAB 3 CAQ H17 H18 CONECT CAT 3 CAF CAQ OAN CONECT OAN 2 CAT CAA CONECT CAA 4 OAN H19 H20 H21 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 CAI CONECT H6 1 CAI CONECT H7 1 CAK CONECT H8 1 CAK CONECT H12 1 CAG CONECT H13 1 CAE CONECT H14 1 CAF CONECT H15 1 CAD CONECT H16 1 CAC CONECT H17 1 NAB CONECT H18 1 NAB CONECT H19 1 CAA CONECT H20 1 CAA CONECT H21 1 CAA END HET 49J 42 HETNAM 49J 2-methoxy-4-[3-(morpholin-4-yl)[1,2]thiazolo[4,3-b]pyri HETNAM 2 49J din-6-yl]aniline FORMUL 49J C17 H18 N4 O2 S1 RESIDUE 49U 57 CONECT C47 4 C45 C48 H47 H47A CONECT C45 4 C47 C44 H45 H45A CONECT C44 4 C45 C49 C21 H44 CONECT C49 4 C44 C48 H49 H49A CONECT C48 4 C47 C49 H48 H48A CONECT C21 4 C44 C5 H21 H21A CONECT C5 4 C21 C14 H5 H5A CONECT C14 3 C5 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C9 C27 CONECT C9 3 C28 N46 N47 CONECT N46 2 C9 HN46 CONECT N47 3 C9 HN47 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H27 1 C27 CONECT H26 1 C26 END HET 49U 57 HETNAM 49U (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl HETNAM 2 49U )pyrrolidine-2-carboxamide FORMUL 49U C21 H30 N4 O2 RESIDUE 4A1 29 CONECT C01 4 C02 C8 H1 H2 CONECT C02 4 C01 H3 H4 H5 CONECT C1 3 C2 C6 C7 CONECT N1 3 S1 C2 H6 CONECT O1 2 C7 H7 CONECT S1 4 N1 O3 O4 C8 CONECT C2 3 C1 N1 C3 CONECT O2 1 C7 CONECT C3 3 C2 C4 H8 CONECT O3 1 S1 CONECT C4 3 C3 C5 H9 CONECT O4 1 S1 CONECT C5 3 C4 C6 H10 CONECT C6 3 C1 C5 H11 CONECT C7 3 C1 O1 O2 CONECT C8 4 C01 S1 H12 H13 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 N1 CONECT H7 1 O1 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C8 CONECT H13 1 C8 END HET 4A1 29 HETNAM 4A1 2-[(propylsulfonyl)amino]benzoic acid FORMUL 4A1 C10 H13 N1 O4 S1 RESIDUE 4A2 50 CONECT FAA 1 CAC CONECT CAC 4 FAA FAB FAG CAD CONECT FAB 1 CAC CONECT FAG 1 CAC CONECT CAD 3 CAC CAE CAI CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAK HAF CONECT CAK 3 CAF CAJ HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAD CAJ CAH CONECT CAH 4 CAI NAP HAH1 HAH2 CONECT NAP 3 CAH CAO CBA CONECT CAO 3 NAP CAN CAY CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAN CAW HAM CONECT CAW 3 CAM CAV CAX CONECT CAV 3 CAW OAL OBG CONECT OAL 2 CAV HAL CONECT OBG 1 CAV CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAO CAX NAZ CONECT NAZ 3 CAY CBA HAZ CONECT CBA 3 NAP NAZ NBB CONECT NBB 2 CBA CBC CONECT CBC 3 NBB CBD CAQ CONECT CBD 3 CBC CBE HBD CONECT CBE 3 CBD FBF CAS CONECT FBF 1 CBE CONECT CAS 3 CBE OAT CAR CONECT OAT 2 CAS CAU CONECT CAU 4 OAT HAU1 HAU2 HAU3 CONECT CAR 3 CAS CAQ HAR CONECT CAQ 3 CBC CAR HAQ CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAX 1 CAX CONECT HAL 1 OAL CONECT HAZ 1 NAZ CONECT HBD 1 CBD CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAU3 1 CAU END HET 4A2 50 HETNAM 4A2 (2E)-2-(3-fluoranyl-4-methoxy-phenyl)imino-1-[[2-(trifl HETNAM 2 4A2 uoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxylic HETNAM 3 4A2 acid FORMUL 4A2 C23 H17 F4 N3 O3 RESIDUE 4A3 18 CONECT C3 3 C2 C4 H3 CONECT C5 3 C8 C4 C6 CONECT C8 3 C5 O10 O11 CONECT O9 2 C7 HO9 CONECT C2 3 C3 C7 N1 CONECT C4 3 C3 C5 H4 CONECT C6 3 C5 C7 H6 CONECT C7 3 O9 C2 C6 CONECT O10 1 C8 CONECT O11 2 C8 HO11 CONECT N1 3 C2 HN11 HN12 CONECT H3 1 C3 CONECT HO9 1 O9 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO11 1 O11 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 4A3 18 HETNAM 4A3 4-AMINO-3-HYDROXYBENZOIC ACID FORMUL 4A3 C7 H7 N1 O3 RESIDUE 4AA 18 CONECT OAB 2 CAH HAB CONECT CAH 3 OAB OAC CAL CONECT OAC 1 CAH CONECT CAL 3 CAH CAG CAI CONECT CAG 3 CAL CAF HAG CONECT CAF 3 CAG CAJ HAF CONECT CAJ 3 CAF CLAE CAK CONECT CLAE 1 CAJ CONECT CAK 3 CAJ OAD CAI CONECT OAD 2 CAK HAD CONECT CAI 3 CAL CAK NAA CONECT NAA 3 CAI HAA1 HAA2 CONECT HAB 1 OAB CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAD 1 OAD CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET 4AA 18 HETSYN 4AA 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID HETNAM 4AA 4-CHLORO-3-HYDROXYANTHRANILIC ACID FORMUL 4AA C7 H6 Cl1 N1 O3 RESIDUE 4AB 33 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H22 H21 CONECT N3 2 C2 C4 CONECT C4 3 N3 NH4 C4A CONECT NH4 3 C4 HH41 HH42 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 3 C4A C6 H5 CONECT N8 3 C8A C7 H8 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 N8 C6 H71 H72 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 H9O1 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 H113 H112 H111 CONECT O10 2 C10 H1O1 CONECT H22 1 N2 CONECT H21 1 N2 CONECT HH41 1 NH4 CONECT HH42 1 NH4 CONECT H5 1 N5 CONECT H8 1 N8 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H9O1 1 O9 CONECT H10 1 C10 CONECT H113 1 C11 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H1O1 1 O10 END HET 4AB 33 HETSYN 4AB 4-AMINO 5,6,7,8-TETRAHYDROBIOPTERIN HETNAM 4AB 2,4-DIAMINO-6-[2,3-DIHYDROXY-PROP-3-YL]-5,6,7,8-TETRAHY HETNAM 2 4AB DROPTERIDINE FORMUL 4AB C9 H16 N6 O2 RESIDUE 4AC 40 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 C7 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 N4 O7 CM7 CONECT O7 1 C7 CONECT CM7 4 C7 HM71 HM72 HM73 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 END HET 4AC 40 HETNAM 4AC N(4)-ACETYLCYTIDINE-5'-MONOPHOSPHATE FORMUL 4AC C11 H16 N3 O9 P1 RESIDUE 4AD 52 CONECT O2P 1 P CONECT P 4 O2P O1P O3P O5' CONECT O1P 2 P HOP1 CONECT O3P 2 P C CONECT C 3 O3P O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 4 CA HN1 HN2 HN3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT HOP1 1 O1P CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H3 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 END HET 4AD 52 HETSYN 4AD ASNAMP HETNAM 4AD 4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'-MONOPHOSP HETNAM 2 4AD HATE FORMUL 4AD C14 H21 N7 O9 P1 1+ RESIDUE 4AF 28 CONECT C11 4 C8 H111 H112 H113 CONECT C8 3 C11 O2 C7 CONECT O2 1 C8 CONECT C7 3 C8 C9 C6 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C4 H10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C10 C5 C3 CONECT C3 4 C4 C1 H31 H32 CONECT C1 4 C3 C2 N H1 CONECT C2 3 C1 OX1 O CONECT OX1 2 C2 HX1 CONECT O 1 C2 CONECT N 3 C1 HN1 HN2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 CONECT HX1 1 OX1 CONECT HN1 1 N CONECT HN2 1 N END HET 4AF 28 HETSYN 4AF P-ACETYLPHENYLALANINE HETNAM 4AF 4-ACETYL-L-PHENYLALANINE FORMUL 4AF C11 H13 N1 O3 RESIDUE 4AG 108 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 O17 O39 CONECT O17 2 C16 C18 CONECT C18 4 O17 C6 H181 H182 CONECT C20 4 C6 O8 H201 H202 CONECT O21 2 C22 C6 CONECT C22 3 O21 C23 O38 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT O38 1 C22 CONECT C6 4 C18 C20 O21 H6 CONECT O39 1 C16 CONECT O8 2 C20 H8 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H6 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H8 1 O8 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET 4AG 108 HETSYN 4AG SN-1,2-DIPALMITOYL DIACYLGLYCEROL HETNAM 4AG (2R)-3-HYDROXYPROPANE-1,2-DIYL DIHEXADECANOATE FORMUL 4AG C35 H68 O5 RESIDUE 4AH 95 CONECT C1 4 C2 C24 O36 C41 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 4 N4 C6 C13 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C5 C12 O14 H13 CONECT O14 2 C13 H14 CONECT C24 4 C1 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O36 2 C1 H36 CONECT C41 4 C1 N42 H411 H412 CONECT N42 3 C41 N43 C44 CONECT N43 3 N42 C45 H43 CONECT C44 4 N42 C78 H441 H442 CONECT C45 3 N43 O46 C47 CONECT O46 1 C45 CONECT C47 4 C45 C48 N51 H47 CONECT C48 4 C47 C49 C50 C92 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 H501 H502 H503 CONECT N51 3 C47 C54 H51 CONECT C54 3 N51 O55 O56 CONECT O55 1 C54 CONECT O56 2 C54 C91 CONECT C78 3 C44 C79 C82 CONECT C79 3 C78 C80 H79 CONECT C80 3 C79 C81 H80 CONECT C81 3 C80 C83 C95 CONECT C82 3 C78 C83 H82 CONECT C83 3 C81 C82 H83 CONECT C91 4 O56 H911 H912 H913 CONECT C92 4 C48 H921 H922 H923 CONECT C93 3 C94 C98 H93 CONECT C94 3 C93 C95 H94 CONECT C95 3 C81 C94 C96 CONECT C96 3 C95 N97 H96 CONECT N97 2 C96 C98 CONECT C98 3 C93 N97 H98 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H36 1 O36 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H43 1 N43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H47 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H51 1 N51 CONECT H79 1 C79 CONECT H80 1 C80 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H96 1 C96 CONECT H98 1 C98 END HET 4AH 95 HETNAM 4AH {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN- HETNAM 2 4AH 1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-B HETNAM 3 4AH ENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC HETNAM 4 4AH ACID METHYL ESTER FORMUL 4AH C39 H45 N5 O6 RESIDUE 4AL 21 CONECT C 4 O C1 H HA CONECT N 3 C7 HN HNA CONECT O 2 C HO CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 N C4 H7 H7A CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 END HET 4AL 21 HETNAM 4AL [4-(aminomethyl)phenyl]methanol FORMUL 4AL C8 H11 N1 O1 RESIDUE 4AM 38 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 N4 C5 H4 CONECT N4 3 C4 HN41 HN42 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 H5N CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 H7O CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 H8O CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT HOB1 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H5N 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7O 1 O7 CONECT H8 1 C8 CONECT H8O 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 END HET 4AM 38 HETNAM 4AM 4-AMINO-2-DEOXY-2,3-DEHYDRO-N-NEURAMINIC ACID FORMUL 4AM C11 H18 N2 O7 RESIDUE 4AN 24 CONECT C1A 3 O1A C1 N9 CONECT O1A 1 C1A CONECT C1 3 C1A C2 C9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C10 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A C9 CONECT C8A 3 C8 O8A N9 CONECT O8A 1 C8A CONECT N9 3 C1A C8A HN9 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN9 1 N9 END HET 4AN 24 HETSYN 4AN 4-AMINO-1,8-NAPHTHALIMIDE HETNAM 4AN 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE FORMUL 4AN C12 H8 N2 O2 RESIDUE 4AP 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N4 3 C4 HN41 HN42 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 4AP 14 HETNAM 4AP 4-AMINOPYRIDINE FORMUL 4AP C5 H7 N2 1+ RESIDUE 4AR 48 CONECT N1 3 C1 H H2 CONECT C1 4 N1 C2 C3 HA CONECT C2 3 C1 O1 C7 CONECT O1 1 C2 CONECT C3 4 C1 C4 HB2 HB3 CONECT C4 4 C3 C5 HG2 HG3 CONECT C5 4 C4 N2 HD2 HD3 CONECT N2 3 C5 C6 HE CONECT C6 3 N2 N3 N4 CONECT N3 3 C6 HH11 HH12 CONECT N4 3 C6 HH21 HH22 CONECT C7 4 C2 O2 H15 H16 CONECT O2 2 C7 C8 CONECT C8 3 O2 C9 O3 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H17 CONECT C12 3 C11 C13 H18 CONECT C13 3 C12 C14 H19 CONECT C14 3 C9 C13 C16 CONECT O3 1 C8 CONECT C15 4 C10 H20 H21 H22 CONECT C16 4 C14 H23 H24 H25 CONECT H 1 N1 CONECT H2 1 N1 CONECT HA 1 C1 CONECT HB2 1 C3 CONECT HB3 1 C3 CONECT HG2 1 C4 CONECT HG3 1 C4 CONECT HD2 1 C5 CONECT HD3 1 C5 CONECT HE 1 N2 CONECT HH11 1 N3 CONECT HH12 1 N3 CONECT HH21 1 N4 CONECT HH22 1 N4 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C16 END HET 4AR 48 HETNAM 4AR amino({(4S)-4-amino-6-[(2,6-dimethylbenzoyl)oxy]-5-oxoh HETNAM 2 4AR exyl}amino)methaniminium FORMUL 4AR C16 H25 N4 O3 1+ RESIDUE 4AT 19 CONECT C 3 O1 O2 CA CONECT O1 1 C CONECT O2 2 C HO2 CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB C1A HG1 HG2 CONECT C2A 4 C1A H2A1 H2A2 H2A3 CONECT C1A 3 CG C2A OAC CONECT OAC 1 C1A CONECT HO2 1 O2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A END HET 4AT 19 HETSYN 4AT 4-ACETYLBUTYRIC ACID HETNAM 4AT 5-OXOHEXANOIC ACID FORMUL 4AT C6 H10 O3 RESIDUE 4AU 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N17 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C8 3 N17 C10 N9 CONECT N17 3 C3 C8 H26 CONECT C10 3 C8 C11 O16 CONECT C11 3 C10 C12 N7 CONECT C12 3 C11 C13 H23 CONECT C13 3 C12 C14 H24 CONECT C14 3 C13 N7 H25 CONECT N7 3 C11 C14 H21 CONECT N9 2 C4 C8 CONECT O16 1 C10 CONECT H21 1 N7 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 N17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 END HET 4AU 25 HETNAM 4AU 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone FORMUL 4AU C12 H9 N3 O1 RESIDUE 4AW 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 NE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE3 2 CD2 CZ3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 NE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET 4AW 26 HETNAM 4AW 4-AZATRYPTOPHAN FORMUL 4AW C10 H11 N3 O2 RESIDUE 4AX 13 CONECT OG 1 C3 CONECT O 2 NXT CB CONECT N 3 CA H HN2 CONECT NXT 3 O C3 HXT CONECT CA 4 N CB C3 HA CONECT CB 4 O CA HB1 HB2 CONECT C3 3 OG NXT CA CONECT H 1 N CONECT HN2 1 N CONECT HXT 1 NXT CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB END HET 4AX 13 HETNAM 4AX (R)-4-AMINO-ISOXAZOLIDIN-3-ONE FORMUL 4AX C3 H6 N2 O2 RESIDUE 4AZ 20 CONECT C 3 O C1 OXT CONECT O 2 C HO CONECT C1 3 C C2 C6 CONECT N1 3 C7 HN1 HN1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 N1 C4 H7 H7A CONECT OXT 1 C CONECT HO 1 O CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 END HET 4AZ 20 HETNAM 4AZ 4-(aminomethyl)benzoic acid FORMUL 4AZ C8 H9 N1 O2 RESIDUE 4B0 24 CONECT OAA 2 CAF HOAA CONECT BRAB 1 CAK CONECT BRAC 1 CAL CONECT BRAD 1 CAM CONECT BRAE 1 CAN CONECT CAF 4 OAA CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG NAQ HAH HAHA CONECT NAI 2 NAJ CAO CONECT NAJ 2 NAI NAQ CONECT CAK 3 BRAB CAL CAM CONECT CAL 3 BRAC CAK CAN CONECT CAM 3 BRAD CAK CAO CONECT CAN 3 BRAE CAL CAP CONECT CAO 3 NAI CAM CAP CONECT CAP 3 CAN CAO NAQ CONECT NAQ 3 CAH NAJ CAP CONECT HOAA 1 OAA CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH END HET 4B0 24 HETNAM 4B0 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol FORMUL 4B0 C9 H7 Br4 N3 O1 RESIDUE 4B2 36 CONECT C7 3 C5 C8 C9 CONECT C1 3 C2 C8 C17 CONECT C5 3 C7 C4 F6 CONECT C4 3 C5 C2 H1 CONECT C2 3 C1 C4 F3 CONECT F3 1 C2 CONECT F6 1 C5 CONECT C8 3 C7 C1 H2 CONECT C9 4 C7 C10 C11 N15 CONECT C10 4 C9 H3 H4 H5 CONECT C11 4 C9 C12 H6 H7 CONECT C12 4 C11 S13 H8 H9 CONECT S13 2 C12 C14 CONECT C14 3 S13 N15 N16 CONECT N15 2 C9 C14 CONECT N16 3 C14 H10 H11 CONECT C17 3 C1 C18 C22 CONECT C18 3 C17 N19 H12 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 H13 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H14 CONECT H1 1 C4 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 N16 CONECT H11 1 N16 CONECT H12 1 C18 CONECT H13 1 C20 CONECT H14 1 C22 END HET 4B2 36 HETSYN 4B2 LY2811376; BACE inhibitor HETNAM 4B2 (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl HETNAM 2 4B2 -5,6-dihydro-4H-1,3-thiazin-2-amine FORMUL 4B2 C15 H14 F2 N4 S1 RESIDUE 4B3 59 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 BR1 CONECT C5 3 S1 C4 C9 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N27 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT BR1 1 C4 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O25 O26 CONECT O25 2 C22 HO25 CONECT O26 1 C22 CONECT N27 3 C11 C28 HN27 CONECT C28 4 N27 C30 C34 H28 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 C42 C46 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 C50 C54 CONECT C34 4 C28 C33 H341 H342 CONECT C42 4 C31 H421 H422 H423 CONECT C46 4 C31 H461 H462 H463 CONECT C50 4 C33 H501 H502 H503 CONECT C54 4 C33 H541 H542 H543 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO25 1 O25 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET 4B3 59 HETNAM 4B3 4-BROMO-3-(CARBOXYMETHOXY)-5-{3-[(3,3,5,5-TETRAMETHYLCY HETNAM 2 4B3 CLOHEXYL)AMINO]PHENYL}THIOPHENE-2-CARBOXYLIC ACID FORMUL 4B3 C23 H28 Br1 N1 O5 S1 RESIDUE 4B5 101 CONECT O47 1 C04 CONECT C04 3 O47 O03 N05 CONECT O03 2 C04 C02 CONECT C02 4 O03 C01 C48 C49 CONECT C01 4 C02 H19 H20 H21 CONECT C48 4 C02 H47 H48 H49 CONECT C49 4 C02 H50 H51 H52 CONECT N05 3 C04 C06 H24 CONECT C06 4 N05 C07 C40 H18 CONECT C07 4 C06 O39 C08 H17 CONECT O39 2 C07 H39 CONECT C40 4 C06 C41 H40 H41 CONECT C41 3 C40 C42 C43 CONECT C42 3 C41 C44 H42 CONECT C43 3 C41 C45 H43 CONECT C44 3 C42 C46 H44 CONECT C45 3 C43 C46 H45 CONECT C46 3 C44 C45 H46 CONECT C08 4 C07 C09 H15 H16 CONECT C09 4 C08 C10 C32 H14 CONECT C10 3 C09 O31 N11 CONECT O31 1 C10 CONECT C32 4 C09 C33 H32 H33 CONECT C33 3 C32 C34 C35 CONECT C34 3 C33 C36 H34 CONECT C35 3 C33 C37 H35 CONECT C36 3 C34 C38 H36 CONECT C37 3 C35 C38 H37 CONECT C38 3 C36 C37 H38 CONECT N11 3 C10 C12 H25 CONECT C12 4 N11 C13 C27 H13 CONECT C13 3 C12 O26 N14 CONECT O26 1 C13 CONECT C27 4 C12 C28 H30 H31 CONECT C28 4 C27 C30 C29 H7 CONECT C30 4 C28 H1 H2 H3 CONECT C29 4 C28 H4 H5 H6 CONECT N14 3 C13 C15 H26 CONECT C15 4 N14 C16 C19 H12 CONECT C16 3 C15 O18 N17 CONECT O18 1 C16 CONECT C19 4 C15 C20 H22 H23 CONECT C20 3 C19 C22 C21 CONECT C22 3 C20 C24 H8 CONECT C21 3 C20 C23 H11 CONECT C24 3 C22 C25 H10 CONECT C23 3 C21 C25 H9 CONECT C25 3 C24 C23 H29 CONECT N17 3 C16 H27 H28 CONECT H19 1 C01 CONECT H20 1 C01 CONECT H21 1 C01 CONECT H47 1 C48 CONECT H48 1 C48 CONECT H49 1 C48 CONECT H50 1 C49 CONECT H51 1 C49 CONECT H52 1 C49 CONECT H24 1 N05 CONECT H18 1 C06 CONECT H17 1 C07 CONECT H39 1 O39 CONECT H40 1 C40 CONECT H41 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H15 1 C08 CONECT H16 1 C08 CONECT H14 1 C09 CONECT H32 1 C32 CONECT H33 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H25 1 N11 CONECT H13 1 C12 CONECT H30 1 C27 CONECT H31 1 C27 CONECT H7 1 C28 CONECT H1 1 C30 CONECT H2 1 C30 CONECT H3 1 C30 CONECT H4 1 C29 CONECT H5 1 C29 CONECT H6 1 C29 CONECT H26 1 N14 CONECT H12 1 C15 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H8 1 C22 CONECT H11 1 C21 CONECT H10 1 C24 CONECT H9 1 C23 CONECT H29 1 C25 CONECT H27 1 N17 CONECT H28 1 N17 END HET 4B5 101 HETNAM 4B5 N-{(2R,4S,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4 HETNAM 2 4B5 -hydroxy-6-phenylhexanoyl}-L-leucyl-L-phenylalaninamide FORMUL 4B5 C39 H52 N4 O6 RESIDUE 4BA 29 CONECT N4C 3 C5C C7D HN4 CONECT C5C 4 N4C C6C H15 H25 CONECT C6C 4 C5C C7C H16 H26 CONECT C7C 3 C6C O8C O9C CONECT O8C 2 C7C HO8 CONECT O9C 1 C7C CONECT C1D 3 C2D C6D C7D CONECT C2D 3 C1D C3D HC2 CONECT C3D 3 C2D C4D HC3 CONECT C4D 3 C3D C5D C CONECT C5D 3 C4D C6D HC5 CONECT C6D 3 C1D C5D HC6 CONECT C7D 4 N4C C1D H17 H27 CONECT C 3 C4D O O2 CONECT O 1 C CONECT O2 2 C HO2 CONECT HN4 1 N4C CONECT H15 1 C5C CONECT H25 1 C5C CONECT H16 1 C6C CONECT H26 1 C6C CONECT HO8 1 O8C CONECT HC2 1 C2D CONECT HC3 1 C3D CONECT HC5 1 C5D CONECT HC6 1 C6D CONECT H17 1 C7D CONECT H27 1 C7D CONECT HO2 1 O2 END HET 4BA 29 HETNAM 4BA 4-[(2-CARBOXY-ETHYLAMINO)-METHYL]-BENZOIC ACID FORMUL 4BA C11 H13 N1 O4 RESIDUE 4BB 43 CONECT CAA 4 CAY HAA HAAA HAAB CONECT CAY 4 CAA CAB CAC CAW CONECT CAB 4 CAY HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT CAW 3 CAY CAM CAL CONECT CAM 3 CAW CAK HAM CONECT CAK 3 CAM CAS HAK CONECT CAL 3 CAW CAJ HAL CONECT CAJ 3 CAL CAS HAJ CONECT CAS 3 CAK CAJ CAQ CONECT CAQ 3 CAS OAD NAP CONECT OAD 1 CAQ CONECT NAP 3 CAQ NAO HNAP CONECT NAO 2 NAP CAI CONECT CAI 3 NAO CAT HAI CONECT CAT 3 CAI CAN CAV CONECT CAN 3 CAT CAR HAN CONECT CAR 3 CAN BRAG CAU CONECT BRAG 1 CAR CONECT CAU 3 CAR OAE CAX CONECT OAE 2 CAU HOAE CONECT CAX 3 CAU BRAH CAV CONECT BRAH 1 CAX CONECT CAV 3 CAT CAX OAF CONECT OAF 2 CAV HOAF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HNAP 1 NAP CONECT HAI 1 CAI CONECT HAN 1 CAN CONECT HOAE 1 OAE CONECT HOAF 1 OAF END HET 4BB 43 HETNAM 4BB 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl) HETNAM 2 4BB methylidene]benzohydrazide FORMUL 4BB C18 H18 Br2 N2 O3 RESIDUE 4BC 43 CONECT C15 3 C12 C8 H15 CONECT C12 3 C15 O17 C16 CONECT O17 2 C12 C19 CONECT C19 4 O17 O18 H191 H192 CONECT O18 2 C19 C16 CONECT C16 3 C12 O18 C22 CONECT C22 3 C16 C20 H22 CONECT C20 3 C22 C8 H20 CONECT C8 3 C15 C20 C4 CONECT C4 3 C8 C1 C2 CONECT C1 3 C4 C7 N5 CONECT C7 3 C1 O21 O23 CONECT O21 2 C7 H21 CONECT O23 1 C7 CONECT N5 3 C1 N3 HN5 CONECT C2 3 C4 N3 C6 CONECT N3 2 N5 C2 CONECT C6 3 C2 C10 C9 CONECT C10 3 C6 C14 H10 CONECT C14 3 C10 C26 C13 CONECT C26 4 C14 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT C13 3 C14 O25 C11 CONECT O25 2 C13 H25 CONECT C11 3 C13 C9 H11 CONECT C9 3 C6 C11 O24 CONECT O24 2 C9 H24 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H21 1 O21 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H25 1 O25 CONECT H11 1 C11 CONECT H24 1 O24 END HET 4BC 43 HETNAM 4BC 4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL HETNAM 2 4BC )-2H-PYRAZOLE-3-CARBOXYLIC ACID FORMUL 4BC C19 H16 N2 O6 RESIDUE 4BD 48 CONECT PA 4 O1A O2A C3A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT C3A 4 PA F1A F2A PB CONECT F1A 1 C3A CONECT F2A 1 C3A CONECT O5' 2 PA C5' CONECT PB 4 C3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG HO1G CONECT O2G 1 PG CONECT O3G 2 PG HO3G CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H5M H5MA H5MB CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT HO1G 1 O1G CONECT HO3G 1 O3G CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 4BD 48 HETNAM 4BD 5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl HETNAM 2 4BD ]methyl}(hydroxy)phosphoryl]thymidine FORMUL 4BD C11 H17 F2 N2 O13 P3 RESIDUE 4BE 31 CONECT CAJ 3 CAH CAU HAJ CONECT CAH 3 CAJ CAP HAH CONECT CAP 3 CAH BRAD CAI CONECT BRAD 1 CAP CONECT CAI 3 CAP CAK HAI CONECT CAK 3 CAI CAU HAK CONECT CAU 3 CAJ CAK CAO CONECT CAO 3 CAU OAA NAN CONECT OAA 1 CAO CONECT NAN 3 CAO NAM HNAN CONECT NAM 2 NAN CAG CONECT CAG 3 NAM CAT HAG CONECT CAT 3 CAG CAL CAS CONECT CAL 3 CAT CAQ HAL CONECT CAQ 3 CAL BRAE CAR CONECT BRAE 1 CAQ CONECT CAR 3 CAQ OAB CAV CONECT OAB 2 CAR HOAB CONECT CAV 3 CAR BRAF CAS CONECT BRAF 1 CAV CONECT CAS 3 CAT CAV OAC CONECT OAC 2 CAS HOAC CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HNAN 1 NAN CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET 4BE 31 HETNAM 4BE 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methy HETNAM 2 4BE lidene]benzohydrazide FORMUL 4BE C14 H9 Br3 N2 O3 RESIDUE 4BF 23 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 BR CE2 CONECT BR 1 CZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB N C HCA CONECT N 3 CA H H2 CONECT C 3 CA OXT O CONECT OXT 2 C HT1 CONECT O 1 C CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB3 1 CB CONECT HB2 1 CB CONECT HCA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HT1 1 OXT END HET 4BF 23 HETSYN 4BF P-BROMO-L-PHENYLALANINE HETNAM 4BF 4-BROMO-L-PHENYLALANINE FORMUL 4BF C9 H10 Br1 N1 O2 RESIDUE 4BG 35 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 C12 C10 CONECT C12 3 C9 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C14 H11 CONECT C14 3 C13 C11 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 N19 H18 H18A CONECT N19 3 C18 HN19 HN1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN19 1 N19 CONECT HN1A 1 N19 END HET 4BG 35 HETSYN 4BG 2-amino-N-[4-(phenylmethoxy)phenyl]-acetamide HETNAM 4BG N-[4-(benzyloxy)phenyl]glycinamide FORMUL 4BG C15 H16 N2 O2 RESIDUE 4BH 35 CONECT CL 1 C1 CONECT C1 3 CL C2 C5 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C6 CONECT O4 2 C4 H4 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 C7 CONECT C7 3 C6 N1 C9 CONECT N1 3 C7 N2 H1 CONECT N2 2 N1 C8 CONECT C8 3 N2 C9 H8 CONECT C9 3 C7 C8 N3 CONECT N3 3 C9 C11 C15 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 N4 H121 H122 CONECT C15 4 N3 C14 H151 H152 CONECT C14 4 C15 N4 H141 H142 CONECT N4 3 C12 C14 HA CONECT H2 1 O2 CONECT H3 1 C3 CONECT H4 1 O4 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 N4 END HET 4BH 35 HETNAM 4BH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1, HETNAM 2 4BH 3-DIOL FORMUL 4BH C13 H15 Cl1 N4 O2 RESIDUE 4BI 49 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C10 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C18 CONECT C5 3 C4 C6 C11 CONECT C6 3 N1 C5 C17 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT C11 4 C5 C12 O15 H11 CONECT C12 3 C11 O13 O14 CONECT O13 2 C12 H221 CONECT O14 1 C12 CONECT O15 2 C11 C16 CONECT C16 4 O15 C25 C26 C27 CONECT C17 4 C6 H17 H17A H17B CONECT C18 3 C4 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT CL 1 C21 CONECT C25 4 C16 H25 H25A H25B CONECT C26 4 C16 H26 H26A H26B CONECT C27 4 C16 H27 H27A H27B CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H221 1 O13 END HET 4BI 49 HETNAM 4BI (2S)-tert-butoxy[4-(4-chlorophenyl)-2-methylquinolin-3- HETNAM 2 4BI yl]ethanoic acid FORMUL 4BI C22 H22 Cl1 N1 O3 RESIDUE 4BL 22 CONECT C1 3 N2 C3 C5 CONECT N2 3 C1 C4 HN2 CONECT C3 3 C1 C6 H3 CONECT C4 3 N2 C6 C7 CONECT C5 3 C1 O8 O10 CONECT C6 3 C3 C4 C9 CONECT C7 3 C4 C11 H7 CONECT O8 2 C5 HO8 CONECT C9 3 C6 C12 H9 CONECT O10 1 C5 CONECT C11 3 C7 C12 C13 CONECT C12 3 C9 C11 H12 CONECT C13 4 C11 H13 H13A H13B CONECT H3 1 C3 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN2 1 N2 END HET 4BL 22 HETNAM 4BL 6-methyl-1H-indole-2-carboxylic acid FORMUL 4BL C10 H9 N1 O2 RESIDUE 4BM 40 CONECT C01 3 C02 C06 N07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 I23 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 F24 CONECT N07 3 C01 C08 HN07 CONECT C08 3 N07 C09 C13 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 F26 CONECT C13 3 C08 C12 F25 CONECT C14 3 C09 N15 O16 CONECT N15 3 C14 O17 HN15 CONECT O16 1 C14 CONECT O17 2 N15 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 C18 C20 O21 H19 CONECT C20 4 C19 O22 H20 H20A CONECT O21 2 C19 HO21 CONECT O22 2 C20 HO22 CONECT I23 1 C04 CONECT F24 1 C06 CONECT F25 1 C13 CONECT F26 1 C12 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT HN07 1 N07 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO21 1 O21 CONECT HO22 1 O22 END HET 4BM 40 HETNAM 4BM N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fl HETNAM 2 4BM uoro-4-iodophenyl)amino]benzamide FORMUL 4BM C16 H14 F3 I1 N2 O4 RESIDUE 4BN 138 CONECT O1 1 C3 CONECT C3 3 O1 C2 C4 CONECT C2 4 C3 C1 H1 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C10 C6 CONECT C10 4 C5 C1 C19 C9 CONECT C1 4 C2 C10 H4 H5 CONECT C19 4 C10 H6 H7 H8 CONECT C9 4 C10 C11 C8 H9 CONECT C11 4 C9 C12 H10 H11 CONECT C12 4 C11 C13 H12 H13 CONECT C13 4 C12 C18 C17 C14 CONECT C18 4 C13 H14 H15 H16 CONECT C17 4 C13 C20 C16 H17 CONECT C20 4 C17 C21 C1' H18 CONECT C21 4 C20 H19 H20 H21 CONECT C16 4 C17 C15 H22 H23 CONECT C15 4 C16 C14 H24 H25 CONECT C14 4 C13 C15 C8 H26 CONECT C8 4 C9 C14 C7 H27 CONECT C7 4 C8 C6 H28 H29 CONECT C6 4 C5 C7 H30 H31 CONECT O1' 1 C1' CONECT C1' 3 C20 O1' S1P CONECT S1P 2 C1' C2P CONECT C2P 4 S1P C3P H32 H33 CONECT C3P 4 C2P N4P H34 H35 CONECT N4P 3 C3P C5P H36 CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6P 4 C5P C7P H37 H38 CONECT C7P 4 C6P N8P H39 H40 CONECT N8P 3 C7P C9P H41 CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP H42 CONECT OAP 2 CAP H43 CONECT CBP 4 CAP CDP CEP CCP CONECT CDP 4 CBP H44 H45 H46 CONECT CEP 4 CBP H47 H48 H49 CONECT CCP 4 CBP O6A H50 H51 CONECT O6A 2 CCP P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 2 P2A H52 CONECT O5A 1 P2A CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5B CONECT O1A 2 P1A H53 CONECT O2A 1 P1A CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H54 H55 CONECT C4B 4 C5B C3B O4B H56 CONECT C3B 4 C4B O3B C2B H57 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O9A O8A O7A CONECT O9A 1 P3B CONECT O8A 2 P3B H58 CONECT O7A 2 P3B H59 CONECT C2B 4 C3B O2B C1B H60 CONECT O2B 2 C2B H61 CONECT O4B 2 C4B C1B CONECT C1B 4 C2B O4B N9A H62 CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H63 CONECT C8A 3 N9A N7A H64 CONECT N7A 2 C8A C5A CONECT C5A 3 C4A N7A C6A CONECT C6A 3 C5A N1A N6A CONECT N1A 2 C2A C6A CONECT N6A 3 C6A H65 H66 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C19 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C9 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C17 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C14 CONECT H27 1 C8 CONECT H28 1 C7 CONECT H29 1 C7 CONECT H30 1 C6 CONECT H31 1 C6 CONECT H32 1 C2P CONECT H33 1 C2P CONECT H34 1 C3P CONECT H35 1 C3P CONECT H36 1 N4P CONECT H37 1 C6P CONECT H38 1 C6P CONECT H39 1 C7P CONECT H40 1 C7P CONECT H41 1 N8P CONECT H42 1 CAP CONECT H43 1 OAP CONECT H44 1 CDP CONECT H45 1 CDP CONECT H46 1 CDP CONECT H47 1 CEP CONECT H48 1 CEP CONECT H49 1 CEP CONECT H50 1 CCP CONECT H51 1 CCP CONECT H52 1 O4A CONECT H53 1 O1A CONECT H54 1 C5B CONECT H55 1 C5B CONECT H56 1 C4B CONECT H57 1 C3B CONECT H58 1 O8A CONECT H59 1 O7A CONECT H60 1 C2B CONECT H61 1 O2B CONECT H62 1 C1B CONECT H63 1 C2A CONECT H64 1 C8A CONECT H65 1 N6A CONECT H66 1 N6A END HET 4BN 138 HETNAM 4BN 3-oxo-4-pregnene-20-carboxyl-Coenzyme A FORMUL 4BN C43 H66 N7 O18 P3 S1 RESIDUE 4BO 41 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 H13 CONECT C24 3 C23 C19 H24 CONECT C11 3 C12 C16 N9 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H15 CONECT O1 1 C2 CONECT C2 3 O1 C4 O3 CONECT C4 4 C2 C5 H4 H4A CONECT C7 3 C5 N9 O8 CONECT C5 4 C4 C7 N6 H5 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C24 C22 H23 CONECT C19 3 C24 C20 C18 CONECT C18 4 C19 O17 H18 H18A CONECT O17 2 C14 C18 CONECT C16 3 C11 C15 H16 CONECT N9 3 C11 C7 HN9 CONECT O8 1 C7 CONECT N6 3 C5 HN6 HN6A CONECT O3 2 C2 HO3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H24 1 C24 CONECT H15 1 C15 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H16 1 C16 CONECT HN9 1 N9 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HO3 1 O3 END HET 4BO 41 HETNAM 4BO (3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]buta HETNAM 2 4BO noic acid FORMUL 4BO C17 H18 N2 O4 RESIDUE 4BP 28 CONECT C12 4 C11 H1 H2 BR2 CONECT C11 3 C12 C10 C13 CONECT C10 3 C11 C09 H4 CONECT C09 3 C10 C08 H5 CONECT C13 3 C11 C14 H6 CONECT C14 3 C13 C08 H7 CONECT C08 3 C09 C14 C05 CONECT C05 3 C08 C04 C06 CONECT C04 3 C05 C03 H8 CONECT C03 3 C04 C02 H9 CONECT C06 3 C05 C07 H10 CONECT C07 3 C06 C02 H11 CONECT C02 3 C03 C07 C01 CONECT C01 4 C02 H12 H13 BR1 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H4 1 C10 CONECT H5 1 C09 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C04 CONECT H9 1 C03 CONECT H10 1 C06 CONECT H11 1 C07 CONECT H12 1 C01 CONECT H13 1 C01 CONECT BR1 1 C01 CONECT BR2 1 C12 END HET 4BP 28 HETNAM 4BP 4,4'-bis(bromomethyl)biphenyl FORMUL 4BP C14 H12 Br2 RESIDUE 4BQ 44 CONECT C21 3 C22 C20 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C20 H25 CONECT C20 3 C21 C25 C19 CONECT C19 4 C20 O18 H19 H19A CONECT O18 2 C19 C15 CONECT C15 3 O18 C16 C14 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C17 C13 N10 CONECT N10 3 C12 C8 HN10 CONECT C8 3 N10 O9 C7 CONECT O9 1 C8 CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C4 H6 H6A CONECT C4 4 C6 C2 N5 H4 CONECT C2 3 C4 O3 O1 CONECT O3 1 C2 CONECT O1 2 C2 HO1 CONECT N5 3 C4 HN5 HN5A CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN10 1 N10 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET 4BQ 44 HETSYN 4BQ N-[4-(phenylmethoxy)phenyl]-L-glutamine HETNAM 4BQ (2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pent HETNAM 2 4BQ anoic acid FORMUL 4BQ C18 H20 N2 O4 RESIDUE 4BR 25 CONECT CA1 3 CB1 CB2 HA1 CONECT CB1 3 CA1 CG1 HB1 CONECT CG1 3 CB1 CD CH2 CONECT CD 3 CG1 CG2 HD CONECT CG2 3 CD CB2 HG2 CONECT CB2 3 CA1 CG2 O CONECT O 2 CB2 CZ2 CONECT CZ2 4 O CA2 HZ21 HZ22 CONECT CA2 4 CZ2 P HA21 HA22 CONECT P 4 CA2 OP1 OP2 HP1 CONECT OP1 1 P CONECT OP2 1 P CONECT CH2 4 CG1 HH21 HH22 HH23 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HD 1 CD CONECT HG2 1 CG2 CONECT HZ21 1 CZ2 CONECT HZ22 1 CZ2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HP1 1 P END HET 4BR 25 HETNAM 4BR 2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE FORMUL 4BR C9 H12 O3 P1 1- RESIDUE 4BS 41 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 O6 N7 CONECT O6 1 C5 CONECT N7 3 C5 C9 HN7 CONECT C9 3 N7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O15 2 C12 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 4BS 41 HETNAM 4BS 4-amino-N-[4-(benzyloxy)phenyl]butanamide FORMUL 4BS C17 H20 N2 O2 RESIDUE 4BT 36 CONECT CA 4 CB S HCA1 HCA2 CONECT CB 4 CA C1 HCB1 HCB2 CONECT C4 3 C5 C3 CD CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C1 H61 CONECT C1 3 CB C6 C2 CONECT C2 3 C1 C3 H21 CONECT C3 3 C4 C2 H31 CONECT CD 4 C4 CC HCD1 HCD2 CONECT CC 4 CD S' HCC1 HCC2 CONECT N1' 3 C' H1'1 H1'2 CONECT C' 3 N1' S' N2' CONECT S' 2 CC C' CONECT N2' 2 C' HN2' CONECT N1 3 C HN11 HN12 CONECT C 3 N1 S N2 CONECT S 2 CA C CONECT N2 2 C HN21 CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT H51 1 C5 CONECT H61 1 C6 CONECT H21 1 C2 CONECT H31 1 C3 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HN2' 1 N2' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 END HET 4BT 36 HETSYN 4BT S,S'-(1,4-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA HETNAM 4BT 2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}- HETNAM 2 4BT ISOTHIOUREA FORMUL 4BT C12 H18 N4 S2 RESIDUE 4BU 48 CONECT O9 1 C8 CONECT C8 3 O9 C7 N10 CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C4 H6 H6A CONECT C4 4 C6 N5 C2 H4 CONECT N5 3 C4 HN5 HN5A CONECT C2 3 C4 O3 O1 CONECT O3 1 C2 CONECT O1 2 C2 HO1 CONECT N10 3 C8 C12 HN10 CONECT C12 3 N10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 2 C15 C19 CONECT C19 4 O18 C20 H19 H19A CONECT C20 4 C19 O21 C23 H20 CONECT O21 2 C20 HO21 CONECT C23 3 C20 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT HO1 1 O1 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT HO21 1 O21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 4BU 48 HETNAM 4BU (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phen HETNAM 2 4BU yl]amino]-5-oxo-pentanoic acid FORMUL 4BU C19 H22 N2 O5 RESIDUE 4BX 24 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 H3 CONECT C4 3 C1 C6 H4 CONECT N5 3 C6 C9 HN5 CONECT C6 3 C4 N5 C7 CONECT C7 3 C3 C6 N8 CONECT N8 2 C7 C9 CONECT C9 3 N5 N8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HO14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO14 1 O14 CONECT HN5 1 N5 END HET 4BX 24 HETNAM 4BX 3-(1H-benzimidazol-2-yl)propanoic acid FORMUL 4BX C10 H10 N2 O2 RESIDUE 4BY 22 CONECT C1 3 N2 C3 C6 CONECT N2 3 C1 C5 HN2 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 N2 C4 C9 CONECT C6 3 C1 O8 O10 CONECT C7 3 C4 C11 H7 CONECT O8 1 C6 CONECT C9 3 C5 C12 H9 CONECT O10 2 C6 HO10 CONECT C11 3 C7 C12 C13 CONECT C12 3 C9 C11 H12 CONECT C13 4 C11 H13 H13A H13B CONECT H3 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN2 1 N2 END HET 4BY 22 HETNAM 4BY 5-methyl-1H-indole-2-carboxylic acid FORMUL 4BY C10 H9 N1 O2 RESIDUE 4BZ 21 CONECT OA 2 CB HA CONECT CB 4 OA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH CONECT CH 3 CZ NQ1 NQ2 CONECT NQ1 3 CH HQ11 HQ12 CONECT NQ2 2 CH HQ21 CONECT HA 1 OA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HQ11 1 NQ1 CONECT HQ12 1 NQ1 CONECT HQ21 1 NQ2 END HET 4BZ 21 HETNAM 4BZ 4-(HYDROXYMETHYL)BENZAMIDINE FORMUL 4BZ C8 H10 N2 O1 RESIDUE 4C0 44 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 N9 CONECT C6 3 C3 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 N9 C10 CONECT N9 2 C5 C8 CONECT C10 4 C8 C11 H10 H10A CONECT C11 4 C10 N12 C23 H11 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C11 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 HO25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HN12 1 N12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO25 1 O25 CONECT HN7 1 N7 END HET 4C0 44 HETSYN 4C0 (R)-3-(1H-Benzoimidazol-2-yl)-2-(3-phenyl-propionylamin HETSYN 2 4C0 o)-propionic acid HETNAM 4C0 3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanin HETNAM 2 4C0 e FORMUL 4C0 C19 H19 N3 O3 RESIDUE 4C2 58 CONECT C1 3 C7 C N CONECT C2 3 C3 S C5 CONECT C3 3 C2 O1 C4 CONECT O4 1 C21 CONECT C7 3 C1 C21 N2 CONECT C8 4 C9 N2 H1 H2 CONECT C9 4 C8 C10 H3 H4 CONECT C10 4 C9 C19 N3 H5 CONECT C11 4 C12 N3 H6 H7 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 H8 CONECT C14 3 C13 C15 H9 CONECT C15 3 C14 C16 C17 CONECT C16 4 C15 F2 F1 F CONECT C19 4 C10 C20 H10 H11 CONECT C20 4 C19 N2 H12 H13 CONECT C21 3 O4 C7 C CONECT C 3 C1 C21 O CONECT O 1 C CONECT N 3 C1 S H14 CONECT S 4 C2 N O2 O3 CONECT O2 1 S CONECT O3 1 S CONECT C5 3 C2 C6 N1 CONECT C6 4 C5 H15 H16 H17 CONECT N1 2 C5 O1 CONECT O1 2 C3 N1 CONECT C4 4 C3 H18 H19 H20 CONECT N2 3 C7 C8 C20 CONECT N3 3 C10 C11 H21 CONECT C18 3 C12 C17 H23 CONECT C17 3 C15 C18 H24 CONECT F2 1 C16 CONECT F1 1 C16 CONECT F 1 C16 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 N CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C4 CONECT H19 1 C4 CONECT H20 1 C4 CONECT H21 1 N3 CONECT H23 1 C18 CONECT H24 1 C17 END HET 4C2 58 HETNAM 4C2 N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}pip HETNAM 2 4C2 eridin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazol HETNAM 3 4C2 e-4-sulfonamide FORMUL 4C2 C22 H23 F3 N4 O5 S1 RESIDUE 4C4 64 CONECT C1 3 C2 C13 C CONECT C2 3 C1 C3 O1 CONECT C3 3 C2 C4 C5 CONECT O4 1 C22 CONECT O5 2 C15 C CONECT C7 3 C8 C9 C6 CONECT C8 4 C7 H8 H7 H6 CONECT C9 4 C7 C10 H10 H9 CONECT C10 4 C9 C11 H12 H11 CONECT C11 4 C10 C12 H14 H13 CONECT C12 4 C11 H17 H16 H15 CONECT C13 3 C1 C14 O2 CONECT C14 3 C13 C15 H19 CONECT C15 3 O5 C14 C16 CONECT C16 4 C15 C18 C17 H CONECT C19 4 C20 C18 H26 H25 CONECT C20 3 C19 C21 H27 CONECT C21 3 C20 N H28 CONECT C22 3 O4 O3 N CONECT O3 2 C22 C23 CONECT C23 4 O3 H30 H31 H32 CONECT N 3 C21 C22 H29 CONECT C18 4 C16 C19 H23 H24 CONECT C17 4 C16 H20 H22 H21 CONECT C 3 C1 O5 O CONECT O 1 C CONECT O2 2 C13 H18 CONECT O1 1 C2 CONECT C4 4 C3 H2 H1 H3 CONECT C5 3 C3 C6 H4 CONECT C6 3 C7 C5 H5 CONECT H8 1 C8 CONECT H7 1 C8 CONECT H6 1 C8 CONECT H10 1 C9 CONECT H9 1 C9 CONECT H12 1 C10 CONECT H11 1 C10 CONECT H14 1 C11 CONECT H13 1 C11 CONECT H17 1 C12 CONECT H16 1 C12 CONECT H15 1 C12 CONECT H19 1 C14 CONECT H 1 C16 CONECT H26 1 C19 CONECT H25 1 C19 CONECT H27 1 C20 CONECT H28 1 C21 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 C23 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H20 1 C17 CONECT H22 1 C17 CONECT H21 1 C17 CONECT H18 1 O2 CONECT H2 1 C4 CONECT H1 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H29 1 N END HET 4C4 64 HETNAM 4C4 Myxopyronin B FORMUL 4C4 C24 H33 N1 O6 RESIDUE 4C6 56 CONECT C1 3 C7 C N CONECT C2 3 C3 S C5 CONECT C3 3 C2 O1 C4 CONECT O4 1 C21 CONECT C7 3 C1 C21 N2 CONECT C8 4 C9 N2 H1 H2 CONECT C9 4 C8 C10 H3 H4 CONECT C10 4 C9 C11 C19 H5 CONECT C11 4 C10 C12 H6 H7 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 H8 CONECT C14 3 C13 C15 H9 CONECT C15 3 C14 C16 C17 CONECT C16 4 C15 H10 H11 H12 CONECT C19 4 C10 C20 H13 H14 CONECT C20 4 C19 N2 H15 H16 CONECT C21 3 O4 C7 C CONECT C 3 C1 C21 O CONECT O 1 C CONECT N 3 C1 S H17 CONECT S 4 C2 N O2 O3 CONECT O2 1 S CONECT O3 1 S CONECT C5 3 C2 C6 N1 CONECT C6 4 C5 H18 H19 H20 CONECT N1 2 C5 O1 CONECT O1 2 C3 N1 CONECT C4 4 C3 H21 H22 H23 CONECT N2 3 C7 C8 C20 CONECT C18 3 C12 C17 H24 CONECT C17 3 C15 C18 H25 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 N CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C6 CONECT H21 1 C4 CONECT H22 1 C4 CONECT H23 1 C4 CONECT H24 1 C18 CONECT H25 1 C17 END HET 4C6 56 HETNAM 4C6 3,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3, HETNAM 2 4C6 4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide FORMUL 4C6 C22 H25 N3 O5 S1 RESIDUE 4CA 98 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1D CONECT C1D 4 N9A C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2A CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT O7A 1 P3D CONECT O8A 2 P3D HOA8 CONECT O9A 2 P3D HOA9 CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5D 4 C4D O5D H51A H52A CONECT O5D 2 C5D P1A CONECT P1A 4 O5D O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1B CONECT C1B 4 S1P C2B H11 H12 CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B O2B C6B CONECT O2B 2 C5B HO2B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C2B C6B H7B CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2A 1 O2D CONECT H3D 1 C3D CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4D 1 C4D CONECT H51A 1 C5D CONECT H52A 1 C5D CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1B CONECT H12 1 C1B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO2B 1 O2B CONECT H6B 1 C6B CONECT H7B 1 C7B END HET 4CA 98 HETNAM 4CA 4-HYDROXYBENZYL COENZYME A FORMUL 4CA C28 H42 N7 O17 P3 S1 RESIDUE 4CB 19 CONECT B 3 OB1 OB2 CP1 CONECT OB1 2 B HO11 CONECT OB2 2 B HO21 CONECT CP1 3 B CP2 CP6 CONECT CP2 3 CP1 CP3 HC21 CONECT CP3 3 CP2 CP4 HC31 CONECT CP4 3 CP3 CX CP5 CONECT CX 3 CP4 OX1 OX2 CONECT OX1 2 CX HOX1 CONECT OX2 1 CX CONECT CP5 3 CP4 CP6 HC51 CONECT CP6 3 CP1 CP5 HC61 CONECT HO11 1 OB1 CONECT HO21 1 OB2 CONECT HC21 1 CP2 CONECT HC31 1 CP3 CONECT HOX1 1 OX1 CONECT HC51 1 CP5 CONECT HC61 1 CP6 END HET 4CB 19 HETNAM 4CB 4-CARBOXYPHENYLBORONIC ACID FORMUL 4CB C7 H7 B1 O4 RESIDUE 4CC 60 CONECT N3 3 C7 C8 C1 CONECT C4 3 C1 C9 H1 CONECT C5 3 C10 C2 H2 CONECT C7 3 N3 N6 C11 CONECT C8 4 N3 H3 H4 H5 CONECT C10 3 C5 C9 C12 CONECT C17 3 C21 N14 N22 CONECT C20 3 C16 C25 H6 CONECT C21 3 C17 C26 H7 CONECT C24 3 C19 C29 H8 CONECT C26 3 C21 C30 H9 CONECT C28 3 C23 O31 O32 CONECT C1 3 N3 C4 C2 CONECT C2 3 C5 C1 N6 CONECT N6 2 C7 C2 CONECT C9 3 C4 C10 H10 CONECT C11 4 C7 N13 H11 H12 CONECT C12 3 C10 N14 O15 CONECT N13 3 C11 C16 H13 CONECT N14 3 C17 C12 C18 CONECT O15 1 C12 CONECT C16 3 C20 N13 C19 CONECT C18 4 N14 C23 H14 H15 CONECT C19 3 C24 C16 H16 CONECT N22 2 C17 C27 CONECT C23 4 C28 C18 H17 H18 CONECT C25 3 C20 C29 H19 CONECT C27 3 N22 C30 H20 CONECT C29 3 C24 C25 C33 CONECT C30 3 C26 C27 H21 CONECT O31 1 C28 CONECT O32 2 C28 H22 CONECT C33 3 C29 N34 N35 CONECT N34 3 C33 H23 H24 CONECT N35 2 C33 H25 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C24 CONECT H9 1 C26 CONECT H10 1 C9 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 N13 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C25 CONECT H20 1 C27 CONECT H21 1 C30 CONECT H22 1 O32 CONECT H23 1 N34 CONECT H24 1 N34 CONECT H25 1 N35 END HET 4CC 60 HETNAM 4CC N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1 HETNAM 2 4CC H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alani HETNAM 3 4CC ne FORMUL 4CC C25 H25 N7 O3 RESIDUE 4CD 41 CONECT N1 3 C4 C3 C18 CONECT C4 4 N1 C5 C1 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 C11 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 O2 CONECT C17 3 C12 C16 O1 CONECT C1 4 C4 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 N1 C2 H3 H3A CONECT C9 3 C8 C10 H9 CONECT C11 4 C10 H11 H11A H11B CONECT C12 3 C13 C17 C18 CONECT C14 3 C13 C15 CL1 CONECT C16 3 C15 C17 H16 CONECT O1 2 C17 HO1 CONECT O2 2 C15 HO2 CONECT C18 3 N1 C12 O3 CONECT O3 1 C18 CONECT CL1 1 C14 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H16 1 C16 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET 4CD 41 HETNAM 4CD 4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]car HETNAM 2 4CD bonyl}benzene-1,3-diol FORMUL 4CD C18 H18 Cl1 N1 O3 RESIDUE 4CF 24 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 2 N1 CZ CONECT N1 1 C1 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 C1 CE1 CE2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOXT 1 OXT END HET 4CF 24 HETNAM 4CF 4-cyano-L-phenylalanine FORMUL 4CF C10 H10 N2 O2 RESIDUE 4CH 13 CONECT CL9 1 C4 CONECT C4 3 CL9 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 O7 C2 CONECT O7 2 C1 HO7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H2 1 C2 CONECT H3 1 C3 END HET 4CH 13 HETNAM 4CH 4-chlorophenol FORMUL 4CH C6 H5 Cl1 O1 RESIDUE 4CK 33 CONECT N1 3 N2 CAS HN1 CONECT N2 2 N1 CAR CONECT N3 3 CAO CAR HN3 CONECT OAA 1 CAN CONECT OAB 1 CAO CONECT OAC 2 CAN HOAC CONECT CAD 3 CAF CAP HAD CONECT CAE 3 CAG CAP HAE CONECT CAF 3 CAD CAQ HAF CONECT CAG 3 CAE CAQ HAG CONECT CAH 3 CAR CAS HAH CONECT CAI 4 CAJ CAT HAI HAIA CONECT CAJ 4 CAI CAT HAJ HAJA CONECT CAN 3 OAA OAC CAP CONECT CAO 3 N3 OAB CAQ CONECT CAP 3 CAD CAE CAN CONECT CAQ 3 CAF CAG CAO CONECT CAR 3 N2 N3 CAH CONECT CAS 3 N1 CAH CAT CONECT CAT 4 CAI CAJ CAS HAT CONECT HN3 1 N3 CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAT 1 CAT CONECT HN1 1 N1 END HET 4CK 33 HETNAM 4CK 4-[(5-cyclopropyl-1H-pyrazol-3-yl)carbamoyl]benzoic aci HETNAM 2 4CK d FORMUL 4CK C14 H13 N3 O3 RESIDUE 4CL 14 CONECT CL9 1 C4 CONECT C4 3 CL9 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 O7 C2 CONECT O7 2 C1 HO7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C4 C2 H3 CONECT O8 2 C2 HO8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT HO8 1 O8 END HET 4CL 14 HETNAM 4CL 4-CHLOROBENZENE-1,2-DIOL FORMUL 4CL C6 H5 Cl1 O2 RESIDUE 4CM 24 CONECT C1 3 C2 C6 C7 CONECT O1 2 P1 HO1 CONECT C2 3 C1 C3 H2 CONECT O2 1 P1 CONECT C3 3 C2 C4 H3 CONECT N1 3 C7 HN11 HN12 CONECT N2 2 C7 HN2 CONECT C4 3 C3 C5 P1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT P1 4 O1 O2 C4 C8 CONECT C8 4 P1 H81 H82 H83 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 4CM 24 HETNAM 4CM (4-CARBAMIMIDOYLPHENYL)-METHYL-PHOSPHINIC ACID FORMUL 4CM C8 H11 N2 O2 P1 RESIDUE 4CO 100 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1D CONECT C1D 4 N9A C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2A CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT O7A 1 P3D CONECT O8A 2 P3D HOA8 CONECT O9A 2 P3D HOA9 CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5D 4 C4D O5D H51A H52A CONECT O5D 2 C5D P1A CONECT P1A 4 O5D O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P CB CONECT O1B 1 C1B CONECT C1B 3 O1B C2B CB CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B O2B C6B CONECT O2B 2 C5B H2B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C2B C6B H7B CONECT CB 4 S1P C1B H1B H2BX CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2A 1 O2D CONECT H3D 1 C3D CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4D 1 C4D CONECT H51A 1 C5D CONECT H52A 1 C5D CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H2B 1 O2B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H1B 1 CB CONECT H2BX 1 CB END HET 4CO 100 HETNAM 4CO 4-HYDROXYPHENACYL COENZYME A FORMUL 4CO C29 H42 N7 O18 P3 S1 RESIDUE 4CP 47 CONECT C1 3 C2 C6 CL7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C1 CONECT S8 2 C4 C9 CONECT C9 4 S8 C10 H9C1 H9C2 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 C25 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C18 C22 H21 CONECT C22 3 N21 N23 N24 CONECT N23 2 C22 H23 CONECT N24 3 C22 H241 H242 CONECT C25 3 C13 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 H271 H272 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 N21 CONECT H23 1 N23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H271 1 N27 CONECT H272 1 N27 END HET 4CP 47 HETNAM 4CP 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANID HETNAM 2 4CP INO-PHENYL)-PROPIONAMIDE FORMUL 4CP C18 H20 Cl1 N5 O2 S1 RESIDUE 4CQ 168 CONECT O88 2 C79 H1 CONECT C79 4 O88 C80 C78 H2 CONECT C80 4 C79 O87 C81 H3 CONECT O87 2 C80 H4 CONECT C81 4 C80 O86 C82 H5 CONECT O86 2 C81 H6 CONECT C82 4 C81 C84 O83 H7 CONECT C84 4 C82 O85 H8 H9 CONECT O85 2 C84 H10 CONECT O83 2 C82 C78 CONECT C78 4 C79 O83 O64 H11 CONECT O64 2 C78 C64 CONECT C64 4 O64 C54 H12 H13 CONECT C54 4 C64 C44 O54 H14 CONECT C44 4 C54 O44 C34 H15 CONECT O44 2 C44 C15 CONECT C15 4 O44 C25 O55 H16 CONECT C25 4 C15 O25 C35 H17 CONECT O25 2 C25 H18 CONECT C35 4 C25 O35 C45 H19 CONECT O35 2 C35 H20 CONECT O55 2 C15 C55 CONECT C55 4 O55 C65 C45 H21 CONECT C65 4 C55 O65 H22 H23 CONECT O65 2 C65 H24 CONECT C45 4 C35 C55 O45 H25 CONECT O45 2 C45 C16 CONECT C16 4 O45 C26 O56 H26 CONECT C26 4 C16 O26 C36 H27 CONECT O26 2 C26 H28 CONECT C36 4 C26 O36 C46 H29 CONECT O36 2 C36 H30 CONECT O56 2 C16 C56 CONECT C56 4 O56 C66 C46 H31 CONECT C66 4 C56 O66 H32 H33 CONECT O66 2 C66 H34 CONECT C46 4 C36 C56 O46 H35 CONECT O46 2 C46 C17 CONECT C17 4 O46 C27 O57 H36 CONECT C27 4 C17 O27 C37 H37 CONECT O27 2 C27 H38 CONECT C37 4 C27 O37 C47 H39 CONECT O37 2 C37 H40 CONECT O57 2 C17 C57 CONECT C57 4 O57 C67 C47 H41 CONECT C67 4 C57 O67 H42 H43 CONECT O67 2 C67 H44 CONECT O54 2 C54 C14 CONECT C14 4 O54 C24 O43 H45 CONECT C24 4 C14 O24 C34 H46 CONECT O24 2 C24 H47 CONECT C34 4 C44 C24 O34 H48 CONECT O34 2 C34 H49 CONECT O43 2 C14 C43 CONECT C43 4 O43 C53 C33 H50 CONECT C53 4 C43 C63 O53 H51 CONECT C63 4 C53 O63 H52 H53 CONECT O63 2 C63 H54 CONECT O53 2 C53 C13 CONECT C13 4 O53 C23 O42 H55 CONECT C23 4 C13 O23 C33 H56 CONECT O23 2 C23 H57 CONECT C33 4 C43 C23 O33 H58 CONECT O33 2 C33 H59 CONECT O42 2 C13 C42 CONECT C42 4 O42 C52 C32 H60 CONECT C52 4 C42 C62 O52 H61 CONECT C62 4 C52 O62 H62 H63 CONECT O62 2 C62 H64 CONECT O52 2 C52 C12 CONECT C12 4 O52 C22 O41 H65 CONECT C22 4 C12 O22 C32 H66 CONECT O22 2 C22 H67 CONECT C32 4 C42 C22 O32 H68 CONECT O32 2 C32 H69 CONECT O41 2 C12 C41 CONECT C41 4 O41 C51 C31 H70 CONECT C51 4 C41 O51 C61 H71 CONECT O51 2 C51 C11 CONECT C61 4 C51 O61 H72 H73 CONECT O61 2 C61 H74 CONECT C31 4 C41 O31 C21 H75 CONECT O31 2 C31 H76 CONECT C21 4 C31 O21 C11 H77 CONECT O21 2 C21 H78 CONECT C11 4 O51 C21 O47 H79 CONECT O47 2 C11 C47 CONECT C47 4 C37 C57 O47 H80 CONECT H1 1 O88 CONECT H2 1 C79 CONECT H3 1 C80 CONECT H4 1 O87 CONECT H5 1 C81 CONECT H6 1 O86 CONECT H7 1 C82 CONECT H8 1 C84 CONECT H9 1 C84 CONECT H10 1 O85 CONECT H11 1 C78 CONECT H12 1 C64 CONECT H13 1 C64 CONECT H14 1 C54 CONECT H15 1 C44 CONECT H16 1 C15 CONECT H17 1 C25 CONECT H18 1 O25 CONECT H19 1 C35 CONECT H20 1 O35 CONECT H21 1 C55 CONECT H22 1 C65 CONECT H23 1 C65 CONECT H24 1 O65 CONECT H25 1 C45 CONECT H26 1 C16 CONECT H27 1 C26 CONECT H28 1 O26 CONECT H29 1 C36 CONECT H30 1 O36 CONECT H31 1 C56 CONECT H32 1 C66 CONECT H33 1 C66 CONECT H34 1 O66 CONECT H35 1 C46 CONECT H36 1 C17 CONECT H37 1 C27 CONECT H38 1 O27 CONECT H39 1 C37 CONECT H40 1 O37 CONECT H41 1 C57 CONECT H42 1 C67 CONECT H43 1 C67 CONECT H44 1 O67 CONECT H45 1 C14 CONECT H46 1 C24 CONECT H47 1 O24 CONECT H48 1 C34 CONECT H49 1 O34 CONECT H50 1 C43 CONECT H51 1 C53 CONECT H52 1 C63 CONECT H53 1 C63 CONECT H54 1 O63 CONECT H55 1 C13 CONECT H56 1 C23 CONECT H57 1 O23 CONECT H58 1 C33 CONECT H59 1 O33 CONECT H60 1 C42 CONECT H61 1 C52 CONECT H62 1 C62 CONECT H63 1 C62 CONECT H64 1 O62 CONECT H65 1 C12 CONECT H66 1 C22 CONECT H67 1 O22 CONECT H68 1 C32 CONECT H69 1 O32 CONECT H70 1 C41 CONECT H71 1 C51 CONECT H72 1 C61 CONECT H73 1 C61 CONECT H74 1 O61 CONECT H75 1 C31 CONECT H76 1 O31 CONECT H77 1 C21 CONECT H78 1 O21 CONECT H79 1 C11 CONECT H80 1 C47 END HET 4CQ 168 HETNAM 4CQ 6-O-alpha-D-Glucosyl-beta-cyclodextrin FORMUL 4CQ C48 H80 O40 RESIDUE 4CR 44 CONECT O4A 1 C4A CONECT C4A 3 O4A N4 O4 CONECT N4 3 C4A C4B CN4 CONECT C4B 4 N4 C4C H4B1 H4B2 CONECT C4C 4 C4B H4C1 H4C2 H4C3 CONECT CN4 4 N4 HN41 HN42 HN43 CONECT O4 2 C4A C4 CONECT C4 3 O4 C3 C5 CONECT C3 3 C4 C2 C8 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 4 C2 C9 H1C1 H1C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C9 CONECT C9 4 C1 C8 N10 H9 CONECT N10 3 C9 C10 C11 CONECT C10 4 N10 H101 H102 H103 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 H131 H132 CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H4C3 1 C4C CONECT HN41 1 CN4 CONECT HN42 1 CN4 CONECT HN43 1 CN4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET 4CR 44 HETNAM 4CR (1R)-4-({[ETHYL(METHYL)AMINO]CARBONYL}OXY)-N-METHYL-N-[ HETNAM 2 4CR (1E)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM FORMUL 4CR C17 H23 N2 O2 1+ RESIDUE 4CS 20 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HOXT CONECT CA 4 C CB N HA CONECT CB 4 CA CAD HB1 HB2 CONECT CAD 4 CB NAG HAD1 HAD2 CONECT NAG 3 CAD CAI HNAG CONECT CAI 3 NAG CAA N CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT N 2 CA CAI CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HNAG 1 NAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 4CS 20 HETSYN 4CS ECTOINE HETNAM 4CS (4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC HETNAM 2 4CS ACID FORMUL 4CS C6 H10 N2 O2 RESIDUE 4CT 46 CONECT N1 2 C2 C6 CONECT CL1 1 C11 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C1' 4 N1' C4' H1' H1'A CONECT N1' 3 C1' C10 C2' CONECT C10 4 C9 N1' H10 H10A CONECT C11 3 CL1 C13 C9' CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C7' H14 CONECT C2' 4 N1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C1' C3' C5' H4' CONECT C5' 4 C4' S6' H5' H5'A CONECT S6' 2 C5' C7' CONECT C7' 3 C14 S6' C8' CONECT C8' 3 C7' C9' H8' CONECT C9' 3 C11 C8' H9' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H8' 1 C8' CONECT H9' 1 C9' END HET 4CT 46 HETNAM 4CT (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met HETNAM 2 4CT hyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-o HETNAM 3 4CT l FORMUL 4CT C18 H20 Cl1 N5 O1 S1 RESIDUE 4CY 18 CONECT C 3 O CA OXT CONECT N 3 CA HN HNXT CONECT O 1 C CONECT CA 4 C N CB H8 CONECT CB 4 CA CG HB HBA CONECT CCS 2 SD NSC CONECT SD 2 CCS CG CONECT CG 4 CB SD HG HGA CONECT NSC 1 CCS CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HOXT 1 OXT CONECT HNXT 1 N CONECT H8 1 CA END HET 4CY 18 HETNAM 4CY nitrilo-L-methionine FORMUL 4CY C5 H8 N2 O2 S1 RESIDUE 4D2 52 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C7 H2 CONECT C3 3 C4 C9 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C1 N22 H5 CONECT C6 3 C7 N22 H6 CONECT C7 3 C2 C6 C12 CONECT C8 3 C9 C11 C13 CONECT C9 3 C3 C8 C17 CONECT C10 3 C4 C11 O27 CONECT C11 3 C8 C10 O28 CONECT C12 3 C7 N23 O25 CONECT C13 3 C8 O24 O26 CONECT C14 4 O27 O28 H141 H142 CONECT C15 4 C20 H151 H152 H153 CONECT C16 4 C20 H161 H162 H163 CONECT C17 4 C9 C21 H171 H172 CONECT C18 4 C20 C21 H181 H182 CONECT C19 4 C21 N23 H191 H192 CONECT C20 4 C15 C16 C18 H20 CONECT C21 4 C17 C18 C19 H21 CONECT N22 2 C5 C6 CONECT N23 3 C12 C19 H23 CONECT O24 2 C13 H24 CONECT O25 1 C12 CONECT O26 1 C13 CONECT O27 2 C10 C14 CONECT O28 2 C11 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H23 1 N23 CONECT H24 1 O24 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H20 1 C20 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H21 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET 4D2 52 HETNAM 4D2 5-[(2S)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]p HETNAM 2 4D2 entyl]-1,3-benzodioxole-4-carboxylic acid FORMUL 4D2 C21 H24 N2 O5 RESIDUE 4D4 27 CONECT C 3 O CA O1 CONECT O 1 C CONECT CA 4 C N CB H1 CONECT N 3 CA H2 H3 CONECT CB 4 CA OB CG H5 CONECT OB 2 CB H6 CONECT CG 4 CB CD H7 H8 CONECT CD 4 CG NE H9 H10 CONECT NE 3 CD CZ H11 CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ H12 CONECT NH1 3 CZ H14 H15 CONECT O1 2 C H16 CONECT H1 1 CA CONECT H2 1 N CONECT H3 1 N CONECT H5 1 CB CONECT H6 1 OB CONECT H7 1 CG CONECT H8 1 CG CONECT H9 1 CD CONECT H10 1 CD CONECT H11 1 NE CONECT H12 1 NH2 CONECT H14 1 NH1 CONECT H15 1 NH1 CONECT H16 1 O1 END HET 4D4 27 HETNAM 4D4 (2S,3R)-2-azanyl-5-carbamimidamido-3-oxidanyl-pentanoic HETNAM 2 4D4 acid FORMUL 4D4 C6 H14 N4 O3 RESIDUE 4D6 36 CONECT C1 3 C5 S2 H1 CONECT C3 3 C6 S2 C4 CONECT C5 3 C1 C4 H2 CONECT C7 3 N9 O8 C6 CONECT C11 4 C12 C34 H3 H4 CONECT C12 4 C11 C14 H5 H6 CONECT C14 4 C12 C17 O16 H7 CONECT C17 4 C14 C18 H8 H9 CONECT O20 1 C18 CONECT C18 3 C17 O20 O19 CONECT O19 2 C18 H10 CONECT O16 2 C14 B15 CONECT B15 3 O16 O27 C34 CONECT O27 2 B15 H11 CONECT C34 4 C11 B15 N9 H12 CONECT N9 3 C7 C34 H13 CONECT O8 1 C7 CONECT C6 4 C3 C7 H14 H15 CONECT S2 2 C1 C3 CONECT C4 3 C3 C5 H16 CONECT H1 1 C1 CONECT H2 1 C5 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 O19 CONECT H11 1 O27 CONECT H12 1 C34 CONECT H13 1 N9 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C4 END HET 4D6 36 HETNAM 4D6 {(3R,6S)-2-hydroxy-3-[(thiophen-2-ylacetyl)amino]-1,2-o HETNAM 2 4D6 xaborinan-6-yl}acetic acid FORMUL 4D6 C12 H16 B1 N1 O5 S1 RESIDUE 4D7 38 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 H3 CONECT C4 3 C1 C6 H4 CONECT N5 3 C6 C9 HN5 CONECT C6 3 C4 N5 C7 CONECT C7 3 C3 C6 N8 CONECT N8 2 C7 C9 CONECT C9 3 N5 N8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 N15 H11 CONECT C12 3 C11 O13 O14 CONECT O13 2 C12 HO13 CONECT O14 1 C12 CONECT N15 3 C11 C16 HN15 CONECT C16 3 N15 C17 O18 CONECT C17 3 C16 C19 C22 CONECT O18 1 C16 CONECT C19 3 C17 O20 C23 CONECT O20 2 C19 C21 CONECT C21 3 O20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C19 H23 H23A H23B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HO13 1 O13 CONECT HN15 1 N15 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN5 1 N5 END HET 4D7 38 HETSYN 4D7 (R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-furan-3-carb HETSYN 2 4D7 onyl)-amino]-propionic acid HETNAM 4D7 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbony HETNAM 2 4D7 l]-D-alanine FORMUL 4D7 C16 H15 N3 O4 RESIDUE 4D8 78 CONECT O3 2 C3 H1 CONECT OC1 1 C4A CONECT OC2 2 C4A H2 CONECT C13 4 C14 C17 C12 C18 CONECT C14 4 C13 C8 C15 H3 CONECT C10 4 C5 C9 C1 C19 CONECT C17 4 C13 C16 C20 H4 CONECT C5 4 C10 C4 C6 H5 CONECT C8 3 C14 C9 C7 CONECT C9 3 C10 C8 C11 CONECT C12 4 C13 C11 H6 H7 CONECT C15 4 C14 C16 H8 H9 CONECT C16 4 C17 C15 H10 H11 CONECT C11 4 C9 C12 H12 H13 CONECT C4 4 C5 C3 C4B C4A CONECT C6 4 C5 C7 H14 H15 CONECT C7 4 C8 C6 H16 H17 CONECT C1 4 C10 C2 H18 H19 CONECT C20 4 C17 C22 C21 H20 CONECT C18 4 C13 H21 H22 H23 CONECT C3 4 O3 C4 C2 H24 CONECT C2 4 C1 C3 H25 H26 CONECT C19 4 C10 H27 H28 H29 CONECT C4B 4 C4 H30 H31 H32 CONECT C22 4 C20 C23 H33 H34 CONECT C4A 3 OC1 OC2 C4 CONECT C21 4 C20 H35 H36 H37 CONECT C23 4 C22 C24 H38 H39 CONECT C24 3 C23 C25 H40 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 H41 H42 H43 CONECT C27 4 C25 H44 H45 H46 CONECT H1 1 O3 CONECT H2 1 OC2 CONECT H3 1 C14 CONECT H4 1 C17 CONECT H5 1 C5 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C20 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C3 CONECT H25 1 C2 CONECT H26 1 C2 CONECT H27 1 C19 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 C4B CONECT H31 1 C4B CONECT H32 1 C4B CONECT H33 1 C22 CONECT H34 1 C22 CONECT H35 1 C21 CONECT H36 1 C21 CONECT H37 1 C21 CONECT H38 1 C23 CONECT H39 1 C23 CONECT H40 1 C24 CONECT H41 1 C26 CONECT H42 1 C26 CONECT H43 1 C26 CONECT H44 1 C27 CONECT H45 1 C27 CONECT H46 1 C27 END HET 4D8 78 HETSYN 4D8 4alpha-carboxy-4beta-methyl-zymosterol HETNAM 4D8 (3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta- HETNAM 2 4D8 8,24-diene-4-carboxylic acid FORMUL 4D8 C29 H46 O3 RESIDUE 4D9 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 H4 CONECT N5 3 C6 C9 HN5 CONECT C6 3 C1 N5 C7 CONECT C7 3 C4 C6 N8 CONECT N8 2 C7 C9 CONECT C9 3 N5 N8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 N13 H11 CONECT C12 3 C11 O14 O15 CONECT N13 3 C11 C16 HN13 CONECT O14 1 C12 CONECT O15 2 C12 HO15 CONECT C16 3 N13 C17 O18 CONECT C17 3 C16 C19 S20 CONECT O18 1 C16 CONECT C19 3 C17 C22 H19 CONECT S20 2 C17 C21 CONECT C21 3 S20 C22 C26 CONECT C22 3 C19 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT HO15 1 O15 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN5 1 N5 END HET 4D9 41 HETSYN 4D9 (R)-2-[(Benzo[b]thiophene-2-carbonyl)-amino]-3-(1H-benz HETSYN 2 4D9 oimidazol-2-yl)-propionic acid HETNAM 4D9 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbony HETNAM 2 4D9 l)-D-alanine FORMUL 4D9 C19 H15 N3 O3 S1 RESIDUE 4DB 38 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAR HB HBA CONECT CAD 4 NAN HAD HADA HADB CONECT CAE 4 NAN HAE HAEA HAEB CONECT CAF 3 CAG CAI HAF CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAI CAM HAH CONECT CAI 3 CAF CAH NAN CONECT CAJ 3 CAL NAO OAP CONECT CAK 3 CAM NAO OAQ CONECT CAL 3 CAG CAJ CAM CONECT CAM 3 CAH CAK CAL CONECT NAN 3 CAD CAE CAI CONECT NAO 3 CAJ CAK CAR CONECT OAP 1 CAJ CONECT OAQ 1 CAK CONECT CAR 4 CB NAO HAR HARA CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HOXT 1 OXT END HET 4DB 38 HETNAM 4DB (2S)-2-amino-4-[5-(dimethylamino)-1,3-dioxo-1,3-dihydro HETNAM 2 4DB -2H-isoindol-2-yl]butanoic acid FORMUL 4DB C14 H17 N3 O4 RESIDUE 4DC 47 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S22 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C8 C17 HN7 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C1 C8 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C16 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C12 C15 H16 H16A CONECT C17 3 N7 S18 N21 CONECT S18 2 C17 C19 CONECT C19 3 S18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C17 C20 CONECT S22 4 C4 C23 O24 O25 CONECT C23 4 S22 H23 H23A H23B CONECT O24 1 S22 CONECT O25 1 S22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET 4DC 47 HETNAM 4DC (2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3- HETNAM 2 4DC thiazol-2-yl)propanamide FORMUL 4DC C18 H22 N2 O3 S2 RESIDUE 4DE 38 CONECT O3 1 C2 CONECT C2 3 O3 O4 C1 CONECT O4 2 C2 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C1 3 C2 C7 C12 CONECT C7 3 C1 C8 N9 CONECT C8 4 C7 H81 H82 H83 CONECT N9 2 C7 N10 CONECT N10 3 N9 C12 C11 CONECT C12 3 C1 N10 C13 CONECT C13 4 C12 H131 H132 H133 CONECT C11 3 N10 C14 C20 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C19 O17 CONECT C19 3 C16 C20 H19 CONECT C20 3 C11 C19 H20 CONECT O17 2 C16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 4DE 38 HETNAM 4DE 1-(4-METHOXYPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYL HETNAM 2 4DE IC ACID ETHYL ESTER FORMUL 4DE C15 H18 N2 O3 RESIDUE 4DG 32 CONECT P 4 O5' OP1 OP2 O61 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' H1' H1'A CONECT C4' 4 O4' C5' H4' H4'A CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P H11 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O61 2 P H12 CONECT H11 1 OP2 CONECT H12 1 O61 END HET 4DG 32 HETSYN 4DG acyclic guanosine monophosphate HETNAM 4DG 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]eth HETNAM 2 4DG yl dihydrogen phosphate FORMUL 4DG C8 H12 N5 O6 P1 RESIDUE 4DH 48 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 H3 CONECT C4 3 C1 C6 H4 CONECT N5 3 C6 C9 HN5 CONECT C6 3 C4 N5 C7 CONECT C7 3 C3 C6 N8 CONECT N8 2 C7 C9 CONECT C9 3 N5 N8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 N15 H11 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HO14 CONECT N15 3 C11 C16 HN15 CONECT C16 3 N15 C17 O18 CONECT C17 3 C16 N19 C22 CONECT O18 1 C16 CONECT N19 3 C17 N20 C23 CONECT N20 2 N19 C21 CONECT C21 3 N20 C22 C24 CONECT C22 3 C17 C21 H22 CONECT C23 4 N19 H23 H23A H23B CONECT C24 3 C21 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HO14 1 O14 CONECT HN15 1 N15 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN5 1 N5 END HET 4DH 48 HETSYN 4DH (R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-5-phenyl-2H- HETSYN 2 4DH pyrazole-3-carbonyl)-amino]-propionic acid HETNAM 4DH 3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyraz HETNAM 2 4DH ol-5-yl)carbonyl]-D-alanine FORMUL 4DH C21 H19 N5 O3 RESIDUE 4DI 28 CONECT C1 3 S N2 N3 CONECT S 2 C1 C2 CONECT C2 4 S C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT N1 3 C5 C6 C7 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N1 H71 H72 H73 CONECT N2 3 C1 HN21 HN22 CONECT N3 2 C1 HN3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 END HET 4DI 28 HETSYN 4DI SKF-91488, 4-(-DIMETHYLAMINO)BUTYL ESTER 4(-N,N-DIMETHY HETSYN 2 4DI LAMINO)BUTYLISOTHIOUREA HETNAM 4DI 4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE FORMUL 4DI C7 H17 N3 S1 RESIDUE 4DM 45 CONECT C4 4 C3 C41 H4 H4A CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C1 C21 CONECT C1 3 C2 C1C O1 CONECT C5 4 C51 C41 H5 H5A CONECT C6 3 C61 C62 C51 CONECT O12 1 C12 CONECT C12 3 O12 C1B C1C CONECT C1B 3 C12 C11 C51 CONECT C11 3 C1B O11 C1A CONECT O11 2 C11 HO11 CONECT C1A 3 C11 C10 C61 CONECT C10 3 C1A O10 C9 CONECT O10 2 C10 HO10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C61 H7 CONECT C61 3 C6 C1A C7 CONECT C62 4 C6 H62 H62A H62B CONECT C51 3 C5 C6 C1B CONECT C1C 4 C1 C12 O1C C41 CONECT O1 1 C1 CONECT O1C 2 C1C HO1C CONECT C41 4 C4 C5 C1C H41 CONECT C21 3 C2 O21 N21 CONECT O21 1 C21 CONECT N21 3 C21 HN21 HN2A CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO11 1 O11 CONECT HO10 1 O10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H62B 1 C62 CONECT HO1C 1 O1C CONECT H41 1 C41 CONECT HN21 1 N21 CONECT HN2A 1 N21 END HET 4DM 45 HETNAM 4DM (4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo HETNAM 2 4DM -1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide FORMUL 4DM C20 H17 N1 O7 RESIDUE 4DP 35 CONECT OAP 1 CAJ CONECT CAJ 3 OAP CAL NAN CONECT CAL 3 CAJ CAG CAK CONECT CAG 3 CAL CAH HAG CONECT CAH 3 CAG NAM CAE CONECT NAM 3 CAH CAD CAC CONECT CAD 4 NAM HAD1 HAD2 HAD3 CONECT CAC 4 NAM HAC1 HAC2 HAC3 CONECT CAE 3 CAH CAF HAE CONECT CAF 3 CAE CAK HAF CONECT CAK 3 CAL CAF CAI CONECT CAI 3 CAK OAO NAN CONECT OAO 1 CAI CONECT NAN 3 CAJ CAI CB CONECT CB 4 NAN CA HB3 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA H H2 CONECT OXT 2 C HXT CONECT HAG 1 CAG CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET 4DP 35 HETSYN 4DP 4-(N,N-DIMETHYLAMINO)PHTHALIMIDOALANYL; DAPA HETNAM 4DP 3-[5-(DIMETHYLAMINO)-1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL- HETNAM 2 4DP 2-YL]-L-ALANINE FORMUL 4DP C13 H15 N3 O4 RESIDUE 4DS 38 CONECT OAA 2 SAB HOA CONECT SAB 4 OAA OAC OAD CAE CONECT OAC 1 SAB CONECT OAD 1 SAB CONECT CAE 3 SAB CAF CAJ CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAH NAZ CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAE CAI CAK CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAN CAR CONECT CAN 3 CAM CAO SAV CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ NAS CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAM CAQ HAR CONECT NAS 2 CAP CAT CONECT CAT 2 NAS SAU CONECT SAU 1 CAT CONECT SAV 4 CAN OAW OAX OAY CONECT OAW 2 SAV HOW CONECT OAX 1 SAV CONECT OAY 1 SAV CONECT NAZ 2 CAG CBA CONECT CBA 2 NAZ SBB CONECT SBB 1 CBA CONECT HOA 1 OAA CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT HOW 1 OAW CONECT HAQ 1 CAQ END HET 4DS 38 HETNAM 4DS 4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid FORMUL 4DS C16 H10 N2 O6 S4 RESIDUE 4DU 37 CONECT OP2 1 P CONECT P 4 OP2 OP1 O5' O1 CONECT OP1 2 P H1T CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H2 H3 CONECT C4' 4 C5' C3' O4' H4 CONECT C3' 4 C4' O3' C2' H5 CONECT O3' 2 C3' H6 CONECT C2' 4 C3' C1' H7 H8 CONECT C1' 4 C2' O4' N9 H9 CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C3 C5 CONECT C3 3 C4 C2 H10 CONECT C2 3 C3 N1 H11 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H12 H13 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H14 CONECT O1 2 P H15 CONECT H1T 1 OP1 CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C3' CONECT H6 1 O3' CONECT H7 1 C2' CONECT H8 1 C2' CONECT H9 1 C1' CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 N6 CONECT H13 1 N6 CONECT H14 1 C8 CONECT H15 1 O1 END HET 4DU 37 HETNAM 4DU 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 4DU -1H-imidazo[4,5-c]pyridin-4-amine FORMUL 4DU C11 H15 N4 O6 P1 RESIDUE 4DX 22 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C7 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C2 C6 O8 H7 CONECT O8 2 C7 HO8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT HO8 1 O8 END HET 4DX 22 HETSYN 4DX trans-2-methylcyclohexanol HETNAM 4DX (1S,2S)-2-methylcyclohexanol FORMUL 4DX C7 H14 O1 RESIDUE 4E1 30 CONECT C4 3 C5 C6 C3 CONECT C5 3 C4 C H1 CONECT C6 3 C4 C7 N CONECT N1 2 C14 C3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H2 CONECT C10 3 C9 C11 H3 CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 C13 I CONECT C13 3 C8 C12 N CONECT C14 3 N1 C7 C15 CONECT C15 3 C14 O O1 CONECT I 1 C12 CONECT N 3 C6 C13 H5 CONECT O 1 C15 CONECT O1 2 C15 H6 CONECT C3 3 C4 N1 C2 CONECT C 3 C5 C1 H7 CONECT C1 3 C C2 H8 CONECT C2 3 C3 C1 H9 CONECT H1 1 C5 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 N CONECT H6 1 O1 CONECT H7 1 C CONECT H8 1 C1 CONECT H9 1 C2 END HET 4E1 30 HETNAM 4E1 10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid FORMUL 4E1 C16 H9 I1 N2 O2 RESIDUE 4E2 30 CONECT OAA 1 CAM CONECT CAM 3 OAA OAB CAP CONECT OAB 2 CAM H1 CONECT CAP 3 CAM NAK CAV CONECT NAK 2 CAP CAQ CONECT CAQ 3 NAK CAI CAR CONECT CAI 3 CAQ CAG H2 CONECT CAG 3 CAI CAN H3 CONECT CAN 3 CAG IAD CAJ CONECT IAD 1 CAN CONECT CAJ 3 CAN CAR H4 CONECT CAR 3 CAQ CAJ CAU CONECT CAU 3 CAR CAV NAL CONECT CAV 3 CAP CAU CAS CONECT CAS 3 CAV CAH CAT CONECT CAH 3 CAS CAE H5 CONECT CAE 3 CAH CAF H6 CONECT CAF 3 CAE CAO H7 CONECT CAO 3 CAF CLA CAT CONECT CLA 1 CAO CONECT CAT 3 CAS CAO NAL CONECT NAL 3 CAU CAT H8 CONECT H1 1 OAB CONECT H2 1 CAI CONECT H3 1 CAG CONECT H4 1 CAJ CONECT H5 1 CAH CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 NAL END HET 4E2 30 HETNAM 4E2 10-chloro-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxyli HETNAM 2 4E2 c acid FORMUL 4E2 C16 H8 Cl1 I1 N2 O2 RESIDUE 4E3 30 CONECT OAA 1 CAM CONECT CAM 3 OAA OAB CAP CONECT OAB 2 CAM H1 CONECT CAP 3 CAM NAK CAV CONECT NAK 2 CAP CAQ CONECT CAQ 3 NAK CAI CAR CONECT CAI 3 CAQ CAG H2 CONECT CAG 3 CAI CAN H3 CONECT CAN 3 CAG CAJ I CONECT CAJ 3 CAN CAR H4 CONECT CAR 3 CAQ CAJ CAU CONECT CAU 3 CAR CAV NAL CONECT CAV 3 CAP CAU CAS CONECT CAS 3 CAV CAH CAT CONECT CAH 3 CAS CAE H5 CONECT CAE 3 CAH CAF H6 CONECT CAF 3 CAE CAO H7 CONECT CAO 3 CAF BRA CAT CONECT BRA 1 CAO CONECT CAT 3 CAS CAO NAL CONECT NAL 3 CAU CAT H8 CONECT I 1 CAN CONECT H1 1 OAB CONECT H2 1 CAI CONECT H3 1 CAG CONECT H4 1 CAJ CONECT H5 1 CAH CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 NAL END HET 4E3 30 HETNAM 4E3 10-bromo-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic HETNAM 2 4E3 acid FORMUL 4E3 C16 H8 Br1 I1 N2 O2 RESIDUE 4E6 44 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 H16 H16A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 END HET 4E6 44 HETNAM 4E6 (4E,6E)-hexadeca-1,4,6-triene FORMUL 4E6 C16 H28 RESIDUE 4E8 44 CONECT N01 2 C02 C05 CONECT C02 3 N01 N03 H02 CONECT N03 3 C02 C04 C12 CONECT C04 3 N03 C05 H04 CONECT C05 3 N01 C04 H05 CONECT C1' 3 C2' C22 C6' CONECT N11 2 C12 C16 CONECT C12 3 N03 N11 N13 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 H16 CONECT C17 4 C14 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C20 HN19 CONECT C2' 3 C1' C3' H2' CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C1' C21 H22 H22A CONECT C3' 3 C2' C4' F7' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT F7' 1 C3' CONECT H02 1 C02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN19 1 N19 CONECT H2' 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 4E8 44 HETNAM 4E8 3-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin- HETNAM 2 4E8 4-yl]ethyl}propan-1-amine FORMUL 4E8 C18 H20 F1 N5 RESIDUE 4EA 50 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C9 H4 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 N1 H8 CONECT N1 2 C8 C9 CONECT C9 3 C4 N1 H9 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N2 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N2 3 C12 C16 HN2 CONECT C16 3 N2 C17 H16 CONECT C17 3 C13 C16 C25 CONECT C18 3 N3 C22 H18 CONECT N3 2 C18 C19 CONECT C19 3 N3 C20 H19 CONECT C20 3 C1 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 O1 CONECT O1 2 C22 C24 CONECT C24 4 O1 C23 H241 H242 CONECT C23 4 C24 C25 N4 H23 CONECT C25 4 C17 C23 H251 H252 CONECT N4 3 C23 HN41 HN42 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 4EA 50 HETNAM 4EA (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL] HETNAM 2 4EA PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE FORMUL 4EA C23 H22 N4 O1 RESIDUE 4EB 66 CONECT C1 4 C2 H4 H5 H6 CONECT C2 3 C1 C3 C40 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 S6 C38 CONECT S6 2 C5 C7 CONECT C7 4 S6 C8 H10 H11 CONECT C8 4 C7 N9 H12 H13 CONECT N9 3 C8 C10 H14 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H16 CONECT C12 3 C11 C13 H15 CONECT C13 3 C12 C14 S19 CONECT C14 3 C13 C15 H17 CONECT C15 3 C10 C14 N16 CONECT N16 3 C15 O17 O18 CONECT O17 1 N16 CONECT O18 1 N16 CONECT S19 4 C13 O20 O21 N22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 C23 H18 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 3 C23 C26 C30 CONECT C26 3 C25 C27 H22 CONECT C27 3 C26 C28 H21 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H20 CONECT C30 3 C25 C29 H19 CONECT C31 3 C28 C32 C37 CONECT C32 3 C31 C33 H26 CONECT C33 3 C32 C34 H25 CONECT C34 3 C33 F35 C36 CONECT F35 1 C34 CONECT C36 3 C34 C37 H24 CONECT C37 3 C31 C36 H23 CONECT C38 3 C5 C39 C40 CONECT C39 4 C38 H7 H8 H9 CONECT C40 3 C2 C38 H3 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 N9 CONECT H16 1 C11 CONECT H15 1 C12 CONECT H17 1 C14 CONECT H18 1 N22 CONECT H22 1 C26 CONECT H21 1 C27 CONECT H20 1 C29 CONECT H19 1 C30 CONECT H26 1 C32 CONECT H25 1 C33 CONECT H24 1 C36 CONECT H23 1 C37 CONECT H7 1 C39 CONECT H8 1 C39 CONECT H9 1 C39 CONECT H3 1 C40 END HET 4EB 66 HETNAM 4EB 4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N-[(4' HETNAM 2 4EB -FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITROBENZENESULF HETNAM 3 4EB ONAMIDE FORMUL 4EB C29 H26 F1 N3 O5 S2 RESIDUE 4F3 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 F10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N9 CONECT C7 3 C1 C8 C11 CONECT C8 3 C7 N9 H8 CONECT N9 3 C6 C8 H9 CONECT F10 1 C2 CONECT C11 4 C7 C12 H111 H112 CONECT C12 3 C11 N13 C16 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 C22 CONECT N15 3 C14 C16 C18 CONECT C16 3 C12 N15 O17 CONECT O17 2 C16 H17 CONECT C18 4 N15 C H181 H182 CONECT C 3 C18 O OXT CONECT O 1 C CONECT C22 4 C14 C23 N H22 CONECT C23 4 C22 O24 C25 H23 CONECT O24 2 C23 HO42 CONECT C25 4 C23 H251 H252 H253 CONECT N 3 C22 H HN2 CONECT OXT 2 C HXT CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H17 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO42 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET 4F3 45 HETNAM 4F3 [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-FLUORO-1H-INDOL-3-YL HETNAM 2 4F3 METHYL)-5-HYDROXY-IMIDAZOL-1-YL]-ACETIC ACID FORMUL 4F3 C17 H19 F1 N4 O4 RESIDUE 4F8 25 CONECT N4C 2 C5C C7D CONECT C5C 3 N4C C6C C6 CONECT C6C 3 C5C C7C N3 CONECT C7C 3 C6C O8C O9C CONECT O8C 1 C7C CONECT O9C 2 C7C H9C CONECT C1D 3 C2D C6D C7D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 C3D C5D H4D CONECT C5D 3 C4D C6D H5D CONECT C6D 3 C1D C5D H6D CONECT C7D 3 N4C C1D N3 CONECT O 1 C6 CONECT O2 2 C6 H2 CONECT N3 3 C6C C7D H3 CONECT C6 3 C5C O O2 CONECT H3 1 N3 CONECT H9C 1 O9C CONECT H2D 1 C2D CONECT H6D 1 C6D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H2 1 O2 END HET 4F8 25 HETNAM 4F8 2-PHENYL-1H-IMIDAZOLE-4,5-DICARBOXYLIC ACID FORMUL 4F8 C11 H8 N2 O4 RESIDUE 4FA 19 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 HC2 CONECT C3 3 C1 C6 HC3 CONECT C4 4 C1 C13 HC41 HC42 CONECT C5 3 C2 C7 HC5 CONECT C6 3 C3 C7 HC6 CONECT C7 3 C5 C6 F8 CONECT F8 1 C7 CONECT C13 4 C4 O14 H131 H132 CONECT O14 2 C13 H14 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 O14 END HET 4FA 19 HETNAM 4FA 4-FLUOROPHENETHYL ALCOHOL FORMUL 4FA C8 H9 F1 O1 RESIDUE 4FB 17 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CBX N HA CONECT CBX 4 CA CGX HBX1 HBX2 CONECT CGX 4 CBX FGX CDX HGX CONECT FGX 1 CGX CONECT CDX 4 CGX N HDX1 HDX2 CONECT N 3 CA CDX HT1 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HGX 1 CGX CONECT HDX1 1 CDX CONECT HDX2 1 CDX CONECT HT1 1 N CONECT HXT 1 OXT END HET 4FB 17 HETNAM 4FB (4S)-4-FLUORO-L-PROLINE FORMUL 4FB C5 H8 F1 N1 O2 RESIDUE 4FC 25 CONECT C1 3 C2 C6 HA1 CONECT C2 3 C1 C3 F1 CONECT C3 3 C2 C4 HA2 CONECT C4 3 C3 C5 HB1 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 HB2 CONECT C7 3 C8 C12 HC2 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 HC1 CONECT C10 3 C9 C11 HD2 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 HD1 CONECT F1 1 C2 CONECT C13 3 C11 O1 O2 CONECT O1 2 C13 HO1 CONECT O2 1 C13 CONECT HA1 1 C1 CONECT HA2 1 C3 CONECT HB1 1 C4 CONECT HB2 1 C6 CONECT HC2 1 C7 CONECT HC1 1 C9 CONECT HD2 1 C10 CONECT HD1 1 C12 CONECT HO1 1 O1 END HET 4FC 25 HETNAM 4FC 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID FORMUL 4FC C13 H9 F1 O2 RESIDUE 4FE 24 CONECT C8 4 O4 H8 H8A H8B CONECT O4 2 C8 C5 CONECT C5 3 O4 C6 C1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 C3 C10 CONECT C3 3 C2 C1 H3 CONECT O3 2 C1 HO3 CONECT C1 3 C5 C3 O3 CONECT C10 3 C2 C4 H10 CONECT C4 3 C10 C9 H4 CONECT C9 3 C4 O2 O1 CONECT O2 1 C9 CONECT O1 2 C9 HO1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H10 1 C10 CONECT H4 1 C4 CONECT HO1 1 O1 END HET 4FE 24 HETSYN 4FE 3-(3-HYDROXY-4-METHOXYPHENYL)-2-PROPENOIC ACID HETNAM 4FE (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid FORMUL 4FE C10 H10 O4 RESIDUE 4FF 25 CONECT O14 2 C12 H14 CONECT C12 3 O14 O13 C10 CONECT O13 1 C12 CONECT C10 3 C12 C9 N11 CONECT C9 3 C10 N8 C15 CONECT N8 3 C9 C7 H8 CONECT C7 3 N8 N11 C6 CONECT N11 2 C10 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT C15 4 C9 H151 H152 H153 CONECT H14 1 O14 CONECT H8 1 N8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 END HET 4FF 25 HETNAM 4FF 5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID FORMUL 4FF C11 H10 N2 O2 RESIDUE 4FH 16 CONECT S1 1 C1 CONECT C1 3 S1 C2 N1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C6 C4 CONECT C6 4 C3 F1 F2 F3 CONECT F1 1 C6 CONECT F2 1 C6 CONECT F3 1 C6 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 N1 H3 CONECT N1 3 C1 C5 O2 CONECT O2 2 N1 H4 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 O2 END HET 4FH 16 HETNAM 4FH 1-hydroxy-4-(trifluoromethyl)pyridine-2(1H)-thione FORMUL 4FH C6 H4 F3 N1 O1 S1 RESIDUE 4FI 51 CONECT C1 3 C11 C25 H1 CONECT C2 3 C3 C4 C11 CONECT C3 3 C2 C26 H3 CONECT C4 4 C2 C5 H4 H4A CONECT C5 4 C4 C6 N7 H5 CONECT C6 3 C5 O8 O9 CONECT N7 3 C5 C10 HN7 CONECT O8 1 C6 CONECT O9 2 C6 HO9 CONECT C10 3 N7 O12 C13 CONECT C11 3 C1 C2 H11 CONECT O12 1 C10 CONECT C13 3 C10 N14 C17 CONECT N14 3 C13 N15 C24 CONECT N15 2 N14 C16 CONECT C16 3 N15 C17 C18 CONECT C17 3 C13 C16 H17 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 N14 H24 H24A H24B CONECT C25 3 C1 C26 C30 CONECT C26 3 C3 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT HO9 1 O9 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET 4FI 51 HETNAM 4FI (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]- HETNAM 2 4FI 3-naphthalen-2-yl-propanoic acid FORMUL 4FI C24 H21 N3 O3 RESIDUE 4FJ 68 CONECT C11 4 C8 H1 H2 H3 CONECT C13 3 C14 C12 H4 CONECT C14 3 C13 C15 H5 CONECT C16 4 C17 N2 H6 H7 CONECT C17 4 C16 C23 C26 C18 CONECT C19 3 C22 C18 N2 CONECT C21 3 C22 C20 N5 CONECT C22 3 C19 C21 H8 CONECT C23 4 C17 C24 H9 H10 CONECT C24 4 C23 O1 H11 H12 CONECT C25 4 O1 C26 H13 H14 CONECT C27 4 C28 N5 H15 H16 CONECT C28 4 C27 O2 H17 H18 CONECT C30 4 N5 C29 H19 H20 CONECT O1 2 C24 C25 CONECT C26 4 C17 C25 H21 H22 CONECT C18 3 C17 C19 N4 CONECT N4 2 C18 C20 CONECT C20 3 C21 N4 H23 CONECT N5 3 C21 C27 C30 CONECT O2 2 C28 C29 CONECT C29 4 C30 O2 H24 H25 CONECT N2 3 C16 C19 C7 CONECT C7 3 N2 C8 C1 CONECT C8 3 C11 C7 C9 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H26 CONECT C5 3 C6 C4 H27 CONECT C4 3 C5 F1 C3 CONECT F1 1 C4 CONECT C3 3 C4 C2 H28 CONECT C2 3 C1 C3 N1 CONECT N1 2 C2 C9 CONECT C9 3 C8 N1 C10 CONECT C10 3 C9 C12 N3 CONECT C12 3 C13 C10 H29 CONECT C15 3 C14 N3 H30 CONECT N3 2 C10 C15 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C22 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C20 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C6 CONECT H27 1 C5 CONECT H28 1 C3 CONECT H29 1 C12 CONECT H30 1 C15 END HET 4FJ 68 HETNAM 4FJ 1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6' HETNAM 2 4FJ -(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4, HETNAM 3 4FJ 3'-pyrrolo[3,2-b]pyridine] FORMUL 4FJ C30 H30 F1 N5 O2 RESIDUE 4FP 30 CONECT F1 1 C2 CONECT C2 3 F1 C3 C14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C12 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C7 C11 H121 H122 CONECT C13 3 C5 C14 H13 CONECT C14 3 C2 C13 H14 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 4FP 30 HETNAM 4FP 4-(4-FLUOROBENZYL)PIPERIDINE FORMUL 4FP C12 H16 F1 N1 RESIDUE 4FR 79 CONECT C31 3 C30 C32 H31 CONECT C30 3 C31 C29 H30 CONECT C28 3 C22 C33 C29 CONECT C26 4 C17 H26 H26A H26B CONECT C23 3 C22 C18 H23 CONECT C22 3 C28 C23 C21 CONECT C17 3 C26 C12 N16 CONECT C20 3 C19 CL C21 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 N14 H13 CONECT C11 3 C12 C10 N15 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N8 N14 CONECT O40 1 C41 CONECT C41 3 O40 N42 C50 CONECT N42 3 C41 C43 HN42 CONECT C43 4 N42 C45 C44 H43 CONECT C45 4 C43 C46 H45 H45A CONECT C46 4 C45 N47 H46 H46A CONECT N47 3 C46 C48 C49 CONECT C48 4 N47 H48 H48A H48B CONECT C49 4 N47 C44 H49 H49A CONECT C44 4 C43 C49 H44 H44A CONECT C50 3 C41 C55 C51 CONECT C55 3 C50 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C52 N8 CONECT C52 3 C57 O53 C51 CONECT O53 2 C52 C54 CONECT C54 4 O53 H54 H54A H54B CONECT C51 3 C50 C52 H51 CONECT N8 3 C9 C57 HN8 CONECT N14 2 C13 C9 CONECT N16 2 C17 N15 CONECT N15 3 C11 N16 C18 CONECT C18 3 C23 N15 C19 CONECT C19 3 C20 C18 H19 CONECT CL 1 C20 CONECT C21 3 C22 C20 H21 CONECT C33 3 C28 C34 C32 CONECT C34 3 C33 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 HN36 HN3A CONECT C29 3 C30 C28 H29 CONECT C32 3 C31 C33 H32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H23 1 C23 CONECT H13 1 C13 CONECT H10 1 C10 CONECT HN42 1 N42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT H51 1 C51 CONECT HN8 1 N8 CONECT H19 1 C19 CONECT H21 1 C21 CONECT HN36 1 N36 CONECT HN3A 1 N36 CONECT H29 1 C29 CONECT H32 1 C32 END HET 4FR 79 HETSYN 4FR 3'-Chloro-5'-{6-[2-methoxy-4-(1-methyl-piperidin-4-ylca HETSYN 2 4FR rbamoyl)-phenylamino]-3-methyl-pyrazolo[4,3-c]pyridin-1 HETSYN 3 4FR -yl}-biphenyl-2-carboxylic acid amide HETNAM 4FR 3'-chloro-5'-[6-({2-methoxy-4-[(1-methylpiperidin-4-yl) HETNAM 2 4FR carbamoyl]phenyl}amino)-3-methyl-1H-pyrazolo[4,3-c]pyri HETNAM 3 4FR din-1-yl]biphenyl-2-carboxamide FORMUL 4FR C34 H34 Cl1 N7 O3 RESIDUE 4FW 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 F CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT F 1 CE3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET 4FW 27 HETNAM 4FW 4-FLUOROTRYPTOPHANE FORMUL 4FW C11 H11 F1 N2 O2 RESIDUE 4FY 37 CONECT C13 3 C14 C12 H13 CONECT C14 3 C13 C15 H14 CONECT C2 4 C1 O4 H21C H22C CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 C9 CONECT C9 3 C12 N10 N8 CONECT N10 2 C9 C11 CONECT N8 3 C9 C7 H8 CONECT C7 3 N8 C20 C11 CONECT C20 3 C7 O22 O21 CONECT O22 1 C20 CONECT O21 2 C20 H21 CONECT C11 3 N10 C7 C18 CONECT C18 3 C11 O19 N3 CONECT O19 1 C18 CONECT N3 3 C18 C1 C5 CONECT C1 4 C2 N3 H11C H12C CONECT C5 4 N3 C6 H51C H52C CONECT C6 4 C5 O4 H61C H62C CONECT O4 2 C2 C6 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H8 1 N8 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET 4FY 37 HETNAM 4FY 4-(MORPHOLIN-4-YLCARBONYL)-2-PHENYL-1H-IMIDAZOLE-5-CARB HETNAM 2 4FY OXYLIC ACID FORMUL 4FY C15 H15 N3 O4 RESIDUE 4FZ 19 CONECT O 1 C6 CONECT C1 3 N1 C2 N2 CONECT N1 3 C1 HN1 HN1A CONECT C2 3 C1 C3 C8 CONECT N2 2 C1 HN2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 O C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C2 C7 H8 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET 4FZ 19 HETSYN 4FZ 4-formylbenzimidamide HETNAM 4FZ 4-formylbenzenecarboximidamide FORMUL 4FZ C8 H8 N2 O1 RESIDUE 4G2 25 CONECT O14 1 C12 CONECT C12 3 O14 O13 C10 CONECT O13 2 C12 H13 CONECT C10 3 C12 C9 N11 CONECT C9 3 C10 N8 C15 CONECT N8 3 C9 C7 H8 CONECT C7 3 N8 N11 C6 CONECT N11 2 C10 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT CL1 1 C2 CONECT C15 4 C9 H151 H152 H153 CONECT H13 1 O13 CONECT H8 1 N8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 END HET 4G2 25 HETNAM 4G2 2-(3-CHLORO-PHENYL)-5-METHYL-1H-IMIDAZOLE-4-CARBOXYLIC HETNAM 2 4G2 ACID FORMUL 4G2 C11 H9 Cl1 N2 O2 RESIDUE 4G5 36 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C5 CONECT C5 3 C9 N1 N4 CONECT N1 2 C5 C2 CONECT N4 3 C5 C3 H4 CONECT C3 3 N4 C15 C2 CONECT C15 3 C3 O17 O16 CONECT O17 2 C15 H17 CONECT O16 1 C15 CONECT C2 3 N1 C3 C6 CONECT C6 3 C2 O8 N7 CONECT O8 1 C6 CONECT N7 3 C6 C22 C18 CONECT C22 4 N7 H221 H222 H223 CONECT C18 4 N7 C19 H181 H182 CONECT C19 3 C18 O21 N20 CONECT O21 1 C19 CONECT N20 3 C19 H201 H202 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H4 1 N4 CONECT H17 1 O17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 N20 CONECT H202 1 N20 END HET 4G5 36 HETNAM 4G5 4-[(2-amino-2-oxoethyl)(methyl)carbamoyl]-2-phenyl-1H-i HETNAM 2 4G5 midazole-5-carboxylic acid FORMUL 4G5 C14 H14 N4 O4 RESIDUE 4G8 45 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C19 H24 CONECT C19 3 C20 C24 C18 CONECT C18 4 C19 N17 H181 H182 CONECT N17 3 C18 C25 C15 CONECT C25 4 N17 C26 H251 H252 CONECT C26 3 C25 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 H28 CONECT C15 3 N17 O16 C9 CONECT O16 1 C15 CONECT C9 3 C15 N8 C10 CONECT N8 2 C9 C1 CONECT C10 3 C9 C12 N11 CONECT C12 3 C10 O14 O13 CONECT O14 1 C12 CONECT O13 2 C12 H13 CONECT N11 3 C10 C1 H11 CONECT C1 3 N8 N11 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 CONECT H11 1 N11 CONECT H13 1 O13 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 4G8 45 HETNAM 4G8 4-[BENZYL(CARBOXYMETHYL)CARBAMOYL]-2-PHENYL-1H-IMIDAZOL HETNAM 2 4G8 E-5-CARBOXYLIC ACID FORMUL 4G8 C20 H17 N3 O5 RESIDUE 4GA 39 CONECT CAA 4 CAL HAA HAAA HAAB CONECT OAB 2 PAS HOAB CONECT OAC 2 PAT HOAC CONECT OAD 2 CAR HOAD CONECT OAE 2 PAS HOAE CONECT OAF 1 PAS CONECT OAG 2 PAT HOAG CONECT OAH 1 PAT CONECT CAI 3 CAJ NAP HAI CONECT CAJ 3 CAI NAQ HAJ CONECT CAK 3 NAP NAQ HAK CONECT CAL 4 CAA CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM NAP HAN HANA CONECT CAO 4 NAQ CAR HAO HAOA CONECT NAP 3 CAI CAK CAN CONECT NAQ 3 CAJ CAK CAO CONECT CAR 4 OAD CAO PAS PAT CONECT PAS 4 OAB OAE OAF CAR CONECT PAT 4 OAC OAG OAH CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO END HET 4GA 39 HETNAM 4GA 1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol- HETNAM 2 4GA 3-ium FORMUL 4GA C9 H19 N2 O7 P2 1+ RESIDUE 4GC 87 CONECT C1A 4 C2A O1Y O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1Y 2 C1A H1Y CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HOA6 CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HOB6 CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C4C C1D CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT C1D 4 O4C C2D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O2D 2 C2D HOD2 CONECT O3D 2 C3D HOD3 CONECT O4D 2 C4D HOD4 CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HOD6 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H1Y 1 O1Y CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOB6 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC6 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HOD2 1 O2D CONECT HOD3 1 O3D CONECT HOD4 1 O4D CONECT HOD6 1 O6D CONECT H1A 1 C1A END HET 4GC 87 HETNAM 4GC Beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1-> HETNAM 2 4GC 4)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose FORMUL 4GC C24 H42 O21 RESIDUE 4GE 42 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 CL1 C1 CONECT CL1 1 C6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 C7 CONECT C7 3 C4 N8 N11 CONECT N8 3 C7 C9 H8 CONECT N11 2 C7 C10 CONECT C10 3 N11 C13 C9 CONECT C13 3 C10 O15 O14 CONECT O15 1 C13 CONECT O14 2 C13 H14 CONECT C9 3 N8 C10 C16 CONECT C16 3 C9 O18 N17 CONECT O18 1 C16 CONECT N17 3 C16 C21 C19 CONECT C21 4 N17 H211 H212 H213 CONECT C19 4 N17 C20 H191 H192 CONECT C20 3 C19 C22 C26 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C20 C25 H26 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 N8 CONECT H14 1 O14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET 4GE 42 HETNAM 4GE 5-[BENZYL(METHYL)CARBAMOYL]-2-(3-CHLOROPHENYL)-1H-IMIDA HETNAM 2 4GE ZOLE-4-CARBOXYLIC ACID FORMUL 4GE C19 H16 Cl1 N3 O3 RESIDUE 4GH 157 CONECT C1 4 C2 O1A H1 H1A CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAA HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C1A 4 O1A C2A O6A H1AA CONECT O1A 2 C1 C1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C4A 4 C3A C5M H4AA H4AB CONECT O5A 2 C6A HO5A CONECT C5M 4 C4A C6A O6A H5M CONECT C6A 4 O5A C5M H6AA H6AB CONECT O6A 2 C1A C5M CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY HAZ HAZA HAZB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1AA 1 C1A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H4AA 1 C4A CONECT H4AB 1 C4A CONECT HO5A 1 O5A CONECT H5M 1 C5M CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ END HET 4GH 157 HETNAM 4GH N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]- HETNAM 2 4GH 3-hydroxyoctadecan-2-yl}hexacosanamide FORMUL 4GH C50 H99 N1 O7 RESIDUE 4GI 54 CONECT C 3 C1 C5 H1 CONECT N 3 S C6 C10 CONECT O 1 S CONECT S 4 N O O1 C4 CONECT C1 3 C C2 H2 CONECT O1 1 S CONECT C2 3 C1 C3 N1 CONECT O2 1 C11 CONECT C3 3 C2 C4 H4 CONECT O3 2 C11 C12 CONECT C4 3 S C3 C5 CONECT C5 3 C C4 H5 CONECT C6 4 N C7 H6 H7 CONECT C7 4 C6 C8 H8 H9 CONECT C8 4 C7 C9 H10 H11 CONECT C9 4 C8 C10 H12 H13 CONECT C10 4 N C9 C11 H14 CONECT C11 3 O2 O3 C10 CONECT C12 4 O3 C13 H15 H16 CONECT C13 4 C12 C14 H17 H18 CONECT C14 4 C13 H19 H20 C15 CONECT H1 1 C CONECT H2 1 C1 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H21 CONECT C17 3 C16 C18 H22 CONECT C18 3 C17 C19 H23 CONECT C19 3 C18 C20 H24 CONECT C20 3 C15 C19 H25 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C20 CONECT N1 3 C2 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 END HET 4GI 54 HETNAM 4GI hydroxy(oxo)[3-({(2S)-2-[(3-phenylpropoxy)carbonyl]pipe HETNAM 2 4GI ridin-1-yl}sulfonyl)phenyl]ammonium FORMUL 4GI C21 H24 N2 O6 S1 RESIDUE 4GP 30 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 C8 O7 CONECT C8 3 C7 O8 O9 CONECT O7 1 C7 CONECT O8 2 C8 HO8 CONECT O9 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HO8 1 O8 END HET 4GP 30 HETNAM 4GP N-(BETA-D-GLUCOPYRANOSYL)OXAMIC ACID FORMUL 4GP C8 H13 N1 O8 RESIDUE 4GU 25 CONECT C1 3 C2 N4 N6 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 N7 N8 CONECT N4 3 C1 C9 HN4 CONECT N5 2 N8 C11 CONECT N6 2 C1 C10 CONECT N7 2 C3 C10 CONECT N8 3 C3 N5 HN8 CONECT C9 3 N4 C12 C14 CONECT C10 3 N6 N7 H10 CONECT C11 3 C2 N5 H11 CONECT C12 3 C9 F13 C15 CONECT F13 1 C12 CONECT C14 3 C9 C16 H14 CONECT C15 3 C12 C17 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C15 C16 H17 CONECT HN4 1 N4 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET 4GU 25 HETNAM 4GU N-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL 4GU C11 H8 F1 N5 RESIDUE 4GW 48 CONECT CBD 3 OAD CBE H1 CONECT OAD 1 CBD CONECT CBE 3 CBD SBB CAP CONECT SBB 2 CBE CBF CONECT CAP 3 CBE CAQ H4 CONECT CAQ 3 CAP CBF H5 CONECT CBF 3 SBB CAQ CBG CONECT CBG 3 CBF CAR CBH CONECT CAR 3 CBG NBS H7 CONECT CBH 3 CBG OAE NAV CONECT OAE 1 CBH CONECT NAV 3 CBH CBI H8 CONECT CBI 3 NAV OAF NBS CONECT OAF 1 CBI CONECT NBS 3 CAR CBI C1' CONECT C1' 4 NBS O4' C2' H9 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H10 CONECT O2' 2 C2' H11 CONECT C3' 4 C2' O3' C4' H12 CONECT O3' 2 C3' H13 CONECT C4' 4 O4' C3' C5' H14 CONECT C5' 4 C4' O5' H15 H16 CONECT O5' 2 C5' PBT CONECT PBT 4 O5' OAN OAG OBA CONECT OAN 1 PBT CONECT OAG 2 PBT H17 CONECT OBA 2 PBT PBU CONECT PBU 4 OBA OAO OAH O1 CONECT OAO 2 PBU H18 CONECT OAH 2 PBU H19 CONECT O1 1 PBU CONECT H1 1 CBD CONECT H4 1 CAP CONECT H5 1 CAQ CONECT H7 1 CAR CONECT H8 1 NAV CONECT H9 1 C1' CONECT H10 1 C2' CONECT H11 1 O2' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C4' CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 OAG CONECT H18 1 OAO CONECT H19 1 OAH END HET 4GW 48 HETNAM 4GW 5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphos HETNAM 2 4GW phate) FORMUL 4GW C14 H16 N2 O13 P2 S1 RESIDUE 4H0 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 CA O C5 CONECT O 1 C CONECT C5 4 C O4 H5 H8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT H2 1 N CONECT O4 2 C5 C6 CONECT H5 1 C5 CONECT H8 1 C5 CONECT C6 3 O4 C7 C11 CONECT C7 3 C6 C8 F1 CONECT C8 3 C7 C9 F2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 F3 CONECT C11 3 C6 C10 F4 CONECT F1 1 C7 CONECT F2 1 C8 CONECT H9 1 C9 CONECT F3 1 C10 CONECT F4 1 C11 END HET 4H0 29 HETNAM 4H0 (3S)-3-amino-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentan HETNAM 2 4H0 oic acid FORMUL 4H0 C11 H9 F4 N1 O4 RESIDUE 4H2 15 CONECT C6 4 C3 H1 H2 H3 CONECT C3 3 C6 C2 C4 CONECT C2 3 C3 C1 H4 CONECT C1 3 C2 S1 N1 CONECT S1 1 C1 CONECT N1 3 C1 C5 H5 CONECT C5 3 N1 C4 H6 CONECT C4 3 C3 C5 H7 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C2 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H5 1 N1 END HET 4H2 15 HETNAM 4H2 4-methylpyridine-2(1H)-thione FORMUL 4H2 C6 H7 N1 S1 RESIDUE 4H5 29 CONECT C4 3 C5 C12 C3 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H1 CONECT N1 3 C9 C10 C12 CONECT C7 3 C6 N H2 CONECT C8 3 C9 CL N CONECT N2 1 C11 CONECT C9 3 C5 N1 C8 CONECT C10 4 N1 C11 H3 H4 CONECT C11 2 N2 C10 CONECT C12 3 C4 N1 C13 CONECT C13 3 C12 C1 H5 CONECT CL 1 C8 CONECT C1 3 C13 O C2 CONECT O 2 C1 C CONECT C 4 O H6 H7 H8 CONECT C2 3 C1 C3 H9 CONECT C3 3 C4 C2 H10 CONECT N 2 C7 C8 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C13 CONECT H6 1 C CONECT H7 1 C CONECT H8 1 C CONECT H9 1 C2 CONECT H10 1 C3 END HET 4H5 29 HETNAM 4H5 (1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile FORMUL 4H5 C14 H10 Cl1 N3 O1 RESIDUE 4HA 18 CONECT OA 2 CB HA CONECT CB 4 OA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT HA 1 OA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ END HET 4HA 18 HETNAM 4HA 4-HYDROXYBUTAN-1-AMINIUM FORMUL 4HA C4 H12 N1 O1 1+ RESIDUE 4HB 24 CONECT CA1 3 CA2 CA6 CB1 CONECT CA2 3 CA1 CA3 HA2 CONECT CA3 3 CA2 CA4 HA3 CONECT CA4 3 CA3 OA4 CA5 CONECT OA4 2 CA4 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CB1 3 CA1 CB2 CB6 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 OAM CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT OAM 2 CB4 HAM CONECT HA2 1 CA2 CONECT HA6 1 CA6 CONECT HA3 1 CA3 CONECT HA4 1 OA4 CONECT HA5 1 CA5 CONECT HB2 1 CB2 CONECT HB6 1 CB6 CONECT HB3 1 CB3 CONECT HB5 1 CB5 CONECT HAM 1 OAM END HET 4HB 24 HETNAM 4HB 4,4'-DIHYDROXYBIPHENYL FORMUL 4HB C12 H10 O2 RESIDUE 4HC 18 CONECT CA 3 CA2 CA6 HA CONECT CA2 3 CA OA2 OA3 CONECT CA4 3 CA5 CD1 OA3 CONECT CA5 3 CA4 CA6 CD4 CONECT CA6 3 CA CA5 OA6 CONECT CD1 3 CA4 CD2 HD1 CONECT CD2 3 CD1 CD3 HD2 CONECT CD3 3 CD2 CD4 HD3 CONECT CD4 3 CA5 CD3 HD4 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT OA6 2 CA6 HA6 CONECT HA 1 CA CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HA6 1 OA6 END HET 4HC 18 HETSYN 4HC 4-HYDROXY-1-BENZOPYRAN-2-ONE; 4-HYDROXYCOUMARIN HETNAM 4HC 4-HYDROXY-2H-CHROMEN-2-ONE FORMUL 4HC C9 H6 O3 RESIDUE 4HD 57 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 O3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT O3 2 C4 H3 CONECT H1 1 O1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 O3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET 4HD 57 HETNAM 4HD (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16 HETNAM 2 4HD ,19-hexaenoic acid FORMUL 4HD C22 H32 O3 RESIDUE 4HF 54 CONECT C5 4 C4A C6 H51 H52 CONECT C4A 3 C5 C4 C8A CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C8A CONECT C8A 3 C4A N1 N8 CONECT N8 3 C8A C7 HN8 CONECT C7 4 N8 C6 H71 H72 CONECT C6 4 C5 C7 C9 H6 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C3' H101 H102 CONECT C3' 3 C10 S2' C4' CONECT S2' 2 C3' C1' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C1' H5' CONECT C1' 3 S2' C5' C11 CONECT C11 3 C1' O11 N CONECT O11 1 C11 CONECT N 3 C11 CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OX1 OX2 CONECT OX1 2 C HX1 CONECT OX2 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN3 1 N3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN8 1 N8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HN 1 N CONECT HA 1 CA CONECT HX1 1 OX1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 END HET 4HF 54 HETSYN 4HF 6R-2',5'-THIENYL-5,10-DIDEAZATETRAHYDROFOLIC ACID; LY30 HETSYN 2 4HF 9887 HETNAM 4HF N-[(5-{2-[(6R)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPYRID HETNAM 2 4HF O[2,3-D]PYRIMIDIN-6-YL]ETHYL}-2-THIENYL)CARBONYL]-L-GLU HETNAM 3 4HF TAMIC ACID FORMUL 4HF C19 H23 N5 O6 S1 RESIDUE 4HG 28 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 I1 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C3 C5 C7 CONECT C7 3 C6 N1 H7 CONECT N1 2 C7 C8 CONECT C8 3 N1 C9 C10 CONECT C9 3 C5 C8 O1 CONECT I1 1 C3 CONECT O1 2 C9 HO1 CONECT C10 3 C8 O3 N2 CONECT C11 4 C12 N2 H111 H112 CONECT C12 3 C11 O2 O4 CONECT O2 2 C12 HO2 CONECT O3 1 C10 CONECT O4 1 C12 CONECT N2 3 C10 C11 HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO2 1 O2 CONECT HN2 1 N2 END HET 4HG 28 HETNAM 4HG N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE FORMUL 4HG C12 H9 I1 N2 O4 RESIDUE 4HI 68 CONECT N1 3 C5 C7 C12 CONECT N3 2 C5 C2 CONECT C4 4 N2 C32 H4 H4A CONECT C5 3 N1 N3 C27 CONECT C6 4 C13 C12 C14 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 C9 C11 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C30 C18 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C27 H21 CONECT C24 3 C21 C30 H24 CONECT C26 3 C32 C23 H26 CONECT O2 1 C3 CONECT C3 3 O2 N2 C2 CONECT N2 3 C4 C3 HN2 CONECT C32 3 C4 C17 C26 CONECT C23 3 C26 C29 H23 CONECT C29 3 C20 C23 H29 CONECT C2 3 N3 C3 C12 CONECT C12 3 N1 C6 C2 CONECT C14 4 C6 H14 H14A H14B CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT F1 1 C30 CONECT C18 3 C15 C27 H18 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H35 H35A CONECT C36 3 C35 O6 O7 CONECT O6 2 C36 HO6 CONECT O7 1 C36 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H18 1 C18 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO6 1 O6 END HET 4HI 68 HETNAM 4HI (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1- HETNAM 2 4HI methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic a HETNAM 3 4HI cid FORMUL 4HI C27 H32 F1 N3 O5 RESIDUE 4HK 48 CONECT N1 1 C1 CONECT C1 2 N1 C2 CONECT C2 3 C1 N2 C3 CONECT N2 2 C2 C6 CONECT C6 3 N2 C5 H4 CONECT C5 3 C6 C4 C7 CONECT C4 3 C5 C3 H3 CONECT C3 3 C2 C4 H2 CONECT C7 3 C5 C9 N3 CONECT C9 3 C7 C10 C8 CONECT C10 4 C9 C11 H5 H6 CONECT C11 3 C10 C22 C12 CONECT C22 3 C11 C8 C21 CONECT C8 3 C9 C22 N4 CONECT N4 2 C8 N3 CONECT N3 3 C7 N4 H1 CONECT C21 3 C22 C18 H17 CONECT C18 3 C21 C19 C13 CONECT C19 4 C18 C20 H16 H15 CONECT C20 4 C19 H201 H202 H203 CONECT C13 3 C18 C12 O1 CONECT C12 3 C11 C13 H7 CONECT O1 2 C13 C14 CONECT C14 4 O1 C17 C15 H8 CONECT C17 4 C14 O2 H14 H13 CONECT O2 2 C17 C16 CONECT C16 4 O2 C15 H12 H11 CONECT C15 4 C14 C16 H9 H10 CONECT H4 1 C6 CONECT H3 1 C4 CONECT H2 1 C3 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H1 1 N3 CONECT H17 1 C21 CONECT H16 1 C19 CONECT H15 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H14 1 C17 CONECT H13 1 C17 CONECT H12 1 C16 CONECT H11 1 C16 CONECT H9 1 C15 CONECT H10 1 C15 END HET 4HK 48 HETNAM 4HK 5-{7-ethyl-6-[(3S)-tetrahydrofuran-3-yloxy]-2,4-dihydro HETNAM 2 4HK indeno[1,2-c]pyrazol-3-yl}pyridine-2-carbonitrile FORMUL 4HK C22 H20 N4 O2 RESIDUE 4HL 41 CONECT C1 4 NX1 C3' H11 H12 CONECT NX1 3 C1 NX2 H3 CONECT NX2 3 NX1 CE2 H4 CONECT C4' 3 C5' C3' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C5' C1' OH' CONECT C1' 3 C6' C2' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C1 C4' C2' CONECT OH' 2 C6' H5 CONECT OX1 1 CD1 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 OX1 CG CE1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 NX2 CD2 CZ CONECT CZ 3 CE1 CE2 OH CONECT OH 1 CZ CONECT OXT 2 C HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 NX1 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H5 1 OH' CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HXT 1 OXT CONECT H4 1 NX2 END HET 4HL 41 HETNAM 4HL (6E)-4-[(2S)-2-amino-2-carboxyethyl]-6-[2-(4-hydroxyben HETNAM 2 4HL zyl)hydraziniumylidene]-3-oxocyclohexa-1,4-dien-1-olate FORMUL 4HL C16 H17 N3 O5 RESIDUE 4HM 19 CONECT C1 3 C2 C6 O10 CONECT C2 3 C1 C3 O9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 O8 CONECT O8 2 O7 H8 CONECT O9 2 C2 C11 CONECT O10 2 C1 H10 CONECT C11 4 O9 HC1 HC2 HC3 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 O8 CONECT H10 1 O10 CONECT HC1 1 C11 CONECT HC2 1 C11 CONECT HC3 1 C11 END HET 4HM 19 HETNAM 4HM 4-HYDROPEROXY-2-METHOXY-PHENOL FORMUL 4HM C7 H8 O4 RESIDUE 4HN 45 CONECT C1 2 C13 N24 CONECT C2 3 C3 C4 H2 CONECT C3 3 C2 C9 H3 CONECT C4 3 C2 C17 H4 CONECT C5 3 C7 C15 H5 CONECT C6 3 C8 C15 H6 CONECT C7 3 C5 C16 H7 CONECT C8 3 C6 C16 H8 CONECT C9 3 C3 C19 H9 CONECT C10 3 C11 C18 H10 CONECT C11 3 C10 N25 H11 CONECT C12 3 C14 N25 H12 CONECT C13 3 C1 C20 C21 CONECT C14 3 C12 C18 C20 CONECT C15 3 C5 C6 C17 CONECT C16 3 C7 C8 C21 CONECT C17 3 C4 C15 C19 CONECT C18 3 C10 C14 N26 CONECT C19 3 C9 C17 O28 CONECT C20 3 C13 C14 O27 CONECT C21 3 C13 C16 N26 CONECT C22 4 C23 H221 H222 H223 CONECT C23 4 C22 O28 H231 H232 CONECT N24 1 C1 CONECT N25 2 C11 C12 CONECT N26 2 C18 C21 CONECT O27 2 C20 H27 CONECT O28 2 C19 C23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H27 1 O27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 END HET 4HN 45 HETNAM 4HN 2-(2'-ETHOXYBIPHENYL-4-YL)-4-HYDROXY-1,6-NAPHTHYRIDINE- HETNAM 2 4HN 3-CARBONITRILE FORMUL 4HN C23 H17 N3 O2 RESIDUE 4HO 16 CONECT O2 1 C1 CONECT C1 3 O2 C2 N1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C6 C4 CONECT C6 4 C3 H2 H3 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 N1 H6 CONECT N1 3 C1 C5 O1 CONECT O1 2 N1 H7 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 O1 END HET 4HO 16 HETNAM 4HO 1-hydroxy-4-methylpyridin-2(1H)-one FORMUL 4HO C6 H7 N1 O2 RESIDUE 4HP 19 CONECT C8 3 O1 O2 C7 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT C7 4 C8 C1 H71 H72 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 HO4 CONECT HO2 1 O2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 END HET 4HP 19 HETNAM 4HP 4-HYDROXYPHENYLACETATE FORMUL 4HP C8 H8 O3 RESIDUE 4HT 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CE3 3 CD2 OE3 CZ3 CONECT OE3 2 CE3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 OE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HXT 1 OXT END HET 4HT 28 HETNAM 4HT 4-HYDROXYTRYPTOPHAN FORMUL 4HT C11 H12 N2 O3 RESIDUE 4HV 52 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 O9 CONECT O9 2 C8 C10 CONECT C10 4 O9 H10 H10A H10B CONECT C11 3 C6 C12 O15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 O15 H14 CONECT O15 2 C11 C14 CONECT C16 3 C13 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C21 C30 H19 CONECT C21 4 C19 C22 H21 H21A CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 3 C22 C26 H27 CONECT C28 2 C26 N29 CONECT N29 1 C28 CONECT C30 4 C19 O31 H30 H30A CONECT O31 2 C30 HO31 CONECT H19 1 C19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HN18 1 N18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HO31 1 O31 END HET 4HV 52 HETNAM 4HV N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4- HETNAM 2 4HV dimethoxyphenyl)furan-3-carboxamide FORMUL 4HV C23 H22 N2 O5 RESIDUE 4HX 46 CONECT NO 3 O2 O3 NH1 CONECT O2 1 NO CONECT O3 1 NO CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O N2' CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 NO CZ HNH1 CONECT NH2 2 CZ HNH2 CONECT N1' 3 C' H1'1 H1'2 CONECT N2' 3 C O2' CG' CONECT O2' 2 N2' HO2' CONECT N' 3 CA' CD' HN' CONECT CA' 4 N' C' CB' HA' CONECT C' 3 N1' CA' O' CONECT O' 1 C' CONECT CB' 4 CA' CG' HB'1 HB'2 CONECT CG' 4 N2' CB' CD' HG' CONECT CD' 4 N' CG' HD'1 HD'2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HO2' 1 O2' CONECT HN' 1 N' CONECT HA' 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HG' 1 CG' CONECT HD'1 1 CD' CONECT HD'2 1 CD' END HET 4HX 46 HETSYN 4HX 4-N-(NW-NITRO-L-ARGININYL)-TRANS-4-HYDROXYAMINO-L-PROLI HETSYN 2 4HX NE AMIDE HETNAM 4HX (4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-ORNITH HETNAM 2 4HX YL}AMINO)-L-PROLINAMIDE FORMUL 4HX C11 H22 N8 O5 RESIDUE 4HY 30 CONECT C1 3 C3 C11 C13 CONECT C2 3 C4 C12 O2 CONECT C3 3 C1 C5 HC31 CONECT C4 3 C2 C6 HC41 CONECT C5 3 C3 C7 I1 CONECT C6 3 C4 C8 I2 CONECT C7 3 C5 C9 O2 CONECT C8 3 C6 C10 O1 CONECT C9 3 C7 C11 I3 CONECT C10 3 C8 C12 H101 CONECT C11 3 C1 C9 H111 CONECT C12 3 C2 C10 H121 CONECT C13 4 C1 C14 H131 H132 CONECT C14 3 C13 O3 O4 CONECT I1 1 C5 CONECT I2 1 C6 CONECT I3 1 C9 CONECT O3 1 C14 CONECT O2 2 C2 C7 CONECT O1 2 C8 HO11 CONECT O4 2 C14 HO41 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO11 1 O1 CONECT HO41 1 O4 END HET 4HY 30 HETNAM 4HY [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC HETNAM 2 4HY ACID FORMUL 4HY C14 H9 I3 O4 RESIDUE 4I4 56 CONECT C14 4 C15 C12 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C18 3 C17 C19 H18 CONECT C21 3 C22 C20 H21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C21 C19 H20 CONECT C12 3 C14 O13 N11 CONECT O13 1 C12 CONECT O9 1 C8 CONECT C8 3 O9 C10 N7 CONECT C10 4 C8 C25 N11 H10 CONECT C25 4 C10 C24 H251 H252 CONECT C24 4 C25 N26 C23 H24 CONECT N26 2 C24 N27 CONECT N27 2 N26 N28 CONECT N28 2 N27 H28 CONECT C23 4 C24 N11 H231 H232 CONECT N11 3 C12 C10 C23 CONECT N7 3 C8 C6 C3 CONECT C6 4 N7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 N7 C4 C1 H3 CONECT C1 3 C3 N2 OXT CONECT N2 2 C1 H21N CONECT OXT 2 C1 HXT CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H10 1 C10 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H28 1 N28 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21N 1 N2 CONECT HXT 1 OXT END HET 4I4 56 HETNAM 4I4 (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CY HETNAM 2 4I4 CLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHO HETNAM 3 4I4 SPHANONAN-9-OIC ACID 6-OXIDE FORMUL 4I4 C20 H27 N6 O3 1+ RESIDUE 4I5 33 CONECT C1 3 CL1 C2 C6 CONECT N1 3 C14 HN1 HN1A CONECT O1 1 C14 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C4 C8 HN2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N2 C3 C5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 C13 CONECT C8 3 N2 C7 C9 CONECT C9 4 C8 C10 C14 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C7 C12 H13 H13A CONECT C14 3 N1 O1 C9 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 END HET 4I5 33 HETNAM 4I5 (6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole HETNAM 2 4I5 -6-carboxamide FORMUL 4I5 C14 H15 Cl1 N2 O1 RESIDUE 4IC 19 CONECT O01 2 C02 H1 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 C06 H2 H3 CONECT C06 3 C04 C07 H4 CONECT C07 3 C06 C08 H5 CONECT C08 3 C07 C09 N12 CONECT C09 3 C08 N10 H6 CONECT N10 3 C09 C11 H7 CONECT C11 3 N10 N12 H8 CONECT N12 2 C08 C11 CONECT H1 1 O01 CONECT H2 1 C04 CONECT H3 1 C04 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C09 CONECT H7 1 N10 CONECT H8 1 C11 END HET 4IC 19 HETNAM 4IC (3E)-4-(1H-imidazol-4-yl)but-3-enoic acid FORMUL 4IC C7 H8 N2 O2 RESIDUE 4ID 51 CONECT C1 3 N1 O1 C13 CONECT F1 1 C7 CONECT N1 3 C1 C2 HN1 CONECT O1 1 C1 CONECT S1 2 C2 C3 CONECT C2 3 N1 S1 N3 CONECT F2 1 C7 CONECT N2 3 C4 C5 HN2 CONECT O2 1 C4 CONECT S2 4 O3 O4 C13 C14 CONECT C3 4 S1 C4 H3 H3A CONECT F3 1 C7 CONECT N3 2 C2 C12 CONECT O3 1 S2 CONECT C4 3 N2 O2 C3 CONECT O4 1 S2 CONECT C5 3 N2 C6 C11 CONECT C6 3 C5 C7 C8 CONECT C7 4 F1 F2 F3 C6 CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 H11 CONECT C12 3 N3 C13 H12 CONECT C13 3 C1 S2 C12 CONECT C14 3 S2 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H18 H18A H18B CONECT C19 3 C17 C20 H19 CONECT C20 3 C14 C19 C21 CONECT C21 4 C20 H21 H21A H21B CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 4ID 51 HETNAM 4ID 2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydrop HETNAM 2 4ID yrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]ac HETNAM 3 4ID etamide FORMUL 4ID C21 H18 F3 N3 O4 S2 RESIDUE 4IG 59 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT O3 2 C9 C14 CONECT C14 4 O3 C15 C22 H14 CONECT C15 3 C14 N5 O4 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT O4 1 C15 CONECT C20 3 C21 C25 F2 CONECT C21 3 C20 C22 H21 CONECT C22 3 C14 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 F1 CONECT C25 3 C20 C24 H25 CONECT F2 1 C20 CONECT F1 1 C24 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 END HET 4IG 59 HETNAM 4IG (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLU HETNAM 2 4IG OROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)- HETNAM 3 4IG ONE FORMUL 4IG C24 H25 F2 N5 O3 RESIDUE 4IK 53 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H62 H61 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB2 HB3 CONECT NZ 3 CE HZ2 HZ3 CONECT O3' 2 C3' HO3' CONECT O2' 2 C2' HO2' CONECT CE 4 NZ CD HE3 HE2 CONECT CG 4 CB CD HG2 HG3 CONECT C5' 4 CD C4' H5'' H5' CONECT O4' 2 C4' C1' CONECT CD 4 CE CG C5' HD CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 O2' C3' C1' H2' CONECT C4' 4 C5' O4' C3' H4' CONECT C1' 4 N9 O4' C2' H1' CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H2A 1 C2 CONECT H62 1 N6 CONECT H61 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HO3' 1 O3' CONECT HO2' 1 O2' CONECT HE3 1 CE CONECT HE2 1 CE CONECT HG2 1 CG CONECT HG3 1 CG CONECT H5'' 1 C5' CONECT H5' 1 C5' CONECT HD 1 CD CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HXT 1 OXT END HET 4IK 53 HETNAM 4IK (2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-pur HETNAM 2 4IK in-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexan HETNAM 3 4IK oic acid FORMUL 4IK C16 H25 N7 O5 RESIDUE 4IN 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 N16 CD2 CONECT N16 3 CE3 H161 H162 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA OXT O CONECT OXT 2 C HO1 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT H161 1 N16 CONECT H162 1 N16 CONECT HO1 1 OXT END HET 4IN 29 HETSYN 4IN 2-AMINO-3-(4-AMINO-1H-INDOL-3-YL)PROPANOIC ACID HETNAM 4IN 4-AMINO-L-TRYPTOPHAN FORMUL 4IN C11 H13 N3 O2 RESIDUE 4IP 44 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 P3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 P5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 HO2P CONECT O3P 2 P1 HO3P CONECT P3 4 O3 O4P O5P O6P CONECT O4P 1 P3 CONECT O5P 2 P3 HO5P CONECT O6P 2 P3 HO6P CONECT P4 4 O4 O7P O8P O9P CONECT O7P 2 P4 HO7P CONECT O8P 2 P4 HO8P CONECT O9P 1 P4 CONECT P5 4 O5 OPF OPG OPH CONECT OPF 2 P5 HOP1 CONECT OPG 1 P5 CONECT OPH 2 P5 HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HO5P 1 O5P CONECT HO6P 1 O6P CONECT HO7P 1 O7P CONECT HO8P 1 O8P CONECT HOP1 1 OPF CONECT HOP3 1 OPH END HET 4IP 44 HETNAM 4IP INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE FORMUL 4IP C6 H16 O18 P4 RESIDUE 4IR 86 CONECT CL1 1 IR1 CONECT C1 3 N1 O1 N2 CONECT N1 3 C1 C2 HN1 CONECT O1 1 C1 CONECT S1 2 C3 C5 CONECT C2 4 N1 C3 C4 H2 CONECT N2 3 C1 C4 HN2 CONECT O2 1 C10 CONECT S2 4 O3 N4 O4 C16 CONECT C3 4 S1 C2 H3 H3A CONECT N3 3 C10 C11 HN3 CONECT O3 1 S2 CONECT C4 4 C2 N2 C5 H4 CONECT N4 4 IR1 S2 C27 HN4 CONECT O4 1 S2 CONECT C5 4 S1 C4 C6 H5 CONECT N5 4 IR1 C28 HN5 HN5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 O2 N3 C9 CONECT C11 3 N3 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 S2 C13 C15 CONECT C17 4 IR1 C18 C21 C22 CONECT C21 4 IR1 C17 C20 C26 CONECT C22 4 C17 H22 H22A H22B CONECT C23 4 C18 H23 H23A H23B CONECT C24 4 C19 H24 H24A H24B CONECT C25 4 C20 H25 H25A H25B CONECT C26 4 C21 H26 H26A H26B CONECT C27 4 N4 C28 H27 H27A CONECT C28 4 N5 C27 H28 H28A CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 END HET 4IR 86 HETSYN 4IR N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S, HETSYN 2 4IR 6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTA HETSYN 3 4IR NAMIDE-(1,2,3,4,5,6-ETA)-PENTAMETHYLCYCLOHEXYL-CHLORO-I HETSYN 4 4IR RIDIUM(III) HETNAM 4IR {N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)- HETNAM 2 4IR 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol HETNAM 3 4IR -4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pe HETNAM 4 4IR ntamethylcyclopentadienyl]iridium(III) FORMUL 4IR C28 H45 Cl1 Ir1 N5 O4 S2 2+ RESIDUE 4JG 34 CONECT O3 1 C1 CONECT C1 3 O3 C2 C4 CONECT C2 4 C1 H1 H2 H3 CONECT C4 3 C1 C8 S5 CONECT C8 3 C4 C9 N7 CONECT C9 4 C8 H4 H5 H6 CONECT N7 2 C8 C6 CONECT C6 3 N7 S5 N10 CONECT S5 2 C4 C6 CONECT N10 3 C6 C11 H7 CONECT C11 3 N10 C16 C12 CONECT C16 3 C11 C15 H8 CONECT C15 3 C16 C20 C14 CONECT C20 3 C15 C19 H9 CONECT C19 3 C20 C18 H10 CONECT C18 3 C19 C17 H11 CONECT C17 3 C18 C14 H12 CONECT C14 3 C15 C17 C13 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H14 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 N10 CONECT H8 1 C16 CONECT H9 1 C20 CONECT H10 1 C19 CONECT H11 1 C18 CONECT H12 1 C17 CONECT H13 1 C13 CONECT H14 1 C12 END HET 4JG 34 HETSYN 4JG 1-(4-methyl-2-(naphthalen-2-ylamino)thiazol-5-yl)ethano HETSYN 2 4JG ne HETNAM 4JG 1-[4-methyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]e HETNAM 2 4JG thanone FORMUL 4JG C16 H14 N2 O1 S1 RESIDUE 4JP 15 CONECT C01 3 C02 C09 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 N07 CONECT C04 3 C03 C05 N08 CONECT C05 3 C04 C06 H3 CONECT C06 3 C05 N07 H4 CONECT N07 3 C03 C06 H5 CONECT N08 2 C04 C09 CONECT C09 3 C01 N08 H6 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C09 END HET 4JP 15 HETNAM 4JP 1H-pyrrolo[3,2-b]pyridine FORMUL 4JP C7 H6 N2 RESIDUE 4JR 58 CONECT N1 3 C4 C1 C2 CONECT N3 3 C5 C6 C25 CONECT C4 3 N1 C5 N2 CONECT C5 4 N3 C4 H2 H3 CONECT C6 4 N3 C7 H4 H5 CONECT C7 4 C6 C8 H6 H7 CONECT C8 4 C7 C24 C11 C9 CONECT C10 4 C9 N4 H8 H9 CONECT C13 3 C12 C14 H10 CONECT C15 3 C14 C16 C18 CONECT C17 3 C12 C16 H11 CONECT C20 3 C21 C19 H12 CONECT C21 3 C20 C22 H13 CONECT C22 3 C21 C23 H14 CONECT C24 4 C8 C25 H15 H16 CONECT C1 4 N1 H17 H18 H19 CONECT C2 3 N1 C3 H20 CONECT C3 3 C2 N2 H21 CONECT N2 2 C4 C3 CONECT C25 4 N3 C24 H22 H23 CONECT C11 3 C8 O N4 CONECT O 1 C11 CONECT C9 4 C8 C10 H24 H25 CONECT N4 3 C10 C11 C12 CONECT C12 3 C13 C17 N4 CONECT C14 3 C13 C15 H26 CONECT C16 3 C15 C17 H27 CONECT C18 3 C15 C23 C19 CONECT C23 3 C22 C18 H28 CONECT C19 3 C20 C18 H29 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C13 CONECT H11 1 C17 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C2 CONECT H21 1 C3 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C9 CONECT H25 1 C9 CONECT H26 1 C14 CONECT H27 1 C16 CONECT H28 1 C23 CONECT H29 1 C19 END HET 4JR 58 HETNAM 4JR 2-(biphenyl-4-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl] HETNAM 2 4JR -2,8-diazaspiro[4.5]decan-1-one FORMUL 4JR C25 H28 N4 O1 RESIDUE 4JZ 60 CONECT C4 4 C24 H4 H4A H4B CONECT C7 3 C9 C16 H7 CONECT C6 3 C18 C5 H6 CONECT C9 3 C7 C17 H9 CONECT C13 3 C20 C22 H13 CONECT C20 3 C13 C24 N28 CONECT C21 3 C12 N25 N29 CONECT C8 3 C16 C10 H8 CONECT C18 3 C6 C14 O33 CONECT C16 3 C7 C8 C1 CONECT C19 3 C12 C15 N27 CONECT C1 4 C16 H1 H1A H1B CONECT C2 4 C24 H2 H2A H2B CONECT C3 4 C24 H3 H3A H3B CONECT C5 3 C6 C11 H5 CONECT C10 3 C8 C17 H10 CONECT C11 3 C5 N26 H11 CONECT C12 3 C21 C19 H12 CONECT C14 3 C18 N26 H14 CONECT C15 4 C19 O33 H15 H15A CONECT C17 3 C9 C10 N31 CONECT C22 3 C13 N30 N31 CONECT C23 3 N29 N30 O32 CONECT C24 4 C4 C20 C2 C3 CONECT N25 3 C21 N27 HN25 CONECT N26 2 C11 C14 CONECT N27 2 C19 N25 CONECT N28 3 C20 N31 HN28 CONECT N29 3 C21 C23 HN29 CONECT N30 2 C22 C23 CONECT N31 3 C17 C22 N28 CONECT O32 1 C23 CONECT O33 2 C18 C15 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN25 1 N25 CONECT HN28 1 N28 CONECT HN29 1 N29 END HET 4JZ 60 HETNAM 4JZ 1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyraz HETNAM 2 4JZ ol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol HETNAM 3 4JZ -5-yl}urea FORMUL 4JZ C24 H27 N7 O2 RESIDUE 4K0 39 CONECT N23 1 C22 CONECT C22 2 N23 C19 CONECT C19 3 C22 C20 C18 CONECT C20 3 C19 C21 H20 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 C12 CONECT C21 3 C20 C16 H21 CONECT C12 3 C16 N15 C13 CONECT N15 2 C12 N7 CONECT N7 3 N15 C8 C11 CONECT C8 3 N7 N14 N9 CONECT N14 2 C8 C13 CONECT C13 3 C12 N14 H13 CONECT C11 3 N7 N10 C24 CONECT N10 2 C11 N9 CONECT N9 2 C8 N10 CONECT C24 4 C11 C25 H241 H242 CONECT C25 3 C24 C26 C1 CONECT C26 3 C25 N27 H26 CONECT C1 3 C25 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 N27 N3 CONECT N27 3 C26 C2 H27 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 H4 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 N27 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 END HET 4K0 39 HETNAM 4K0 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triaz HETNAM 2 4K0 olo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile FORMUL 4K0 C19 H12 N8 RESIDUE 4KA 15 CONECT C1 3 C2 C5 N7 CONECT C2 3 C1 N4 C8 CONECT N3 2 N4 C5 CONECT N4 3 C2 N3 H1 CONECT C5 3 C1 N3 C9 CONECT N6 3 N7 C8 H2 CONECT N7 2 C1 N6 CONECT C8 3 C2 N6 H3 CONECT C9 4 C5 H4 H5 H6 CONECT H1 1 N4 CONECT H2 1 N6 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C9 END HET 4KA 15 HETNAM 4KA 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole FORMUL 4KA C5 H6 N4 RESIDUE 4KE 39 CONECT C01 4 C02 C06 H1 H2 CONECT C02 4 C01 C03 O12 H3 CONECT C03 4 C02 C04 O11 H4 CONECT C04 4 C03 C05 O10 H5 CONECT C05 3 C04 C06 H6 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 O09 CONECT O08 2 C07 H7 CONECT O09 1 C07 CONECT O10 2 C04 H8 CONECT O11 2 C03 H9 CONECT O12 2 C02 C13 CONECT C13 3 O12 C14 O17 CONECT C14 3 C13 C15 H10 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C18 C22 CONECT O17 1 C13 CONECT C18 3 C16 C19 H12 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 O23 CONECT C21 3 C20 C22 H14 CONECT C22 3 C16 C21 H15 CONECT O23 2 C20 H16 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C05 CONECT H7 1 O08 CONECT H8 1 O10 CONECT H9 1 O11 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 O23 END HET 4KE 39 HETNAM 4KE (3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)pr HETNAM 2 4KE op-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid FORMUL 4KE C16 H16 O7 RESIDUE 4KJ 31 CONECT OD2 2 C H1 CONECT C 3 OD2 OD1 CA CONECT OD1 1 C CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 3 CG NE H10 CONECT NE 2 CD CZ CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ H11 CONECT NH2 3 CZ C2 OH CONECT C2 4 NH2 H12 H13 H14 CONECT OH 2 NH2 C1 CONECT C1 4 OH H15 H16 H17 CONECT H1 1 OD2 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 NH1 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C1 END HET 4KJ 31 HETNAM 4KJ (5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norva HETNAM 2 4KJ line FORMUL 4KJ C8 H16 N4 O3 RESIDUE 4KO 47 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 N4 CONECT O1 1 C8 CONECT S1 2 C2 C3 CONECT C2 3 N1 S1 N2 CONECT N2 2 C2 N3 CONECT O2 1 C9 CONECT S2 2 C10 C11 CONECT C3 4 S1 C4 H3 H3A CONECT N3 2 N2 N4 CONECT O3 2 C7 C13 CONECT S3 2 C6 C14 CONECT C4 3 C3 C5 C14 CONECT N4 2 N1 N3 CONECT O4 2 C15 HO4 CONECT C5 3 C4 N5 C15 CONECT N5 3 C5 C6 C8 CONECT O5 1 C15 CONECT C6 4 S3 N5 C7 H6 CONECT N6 3 C7 C9 HN6 CONECT C7 4 O3 C6 N6 C8 CONECT N7 1 C12 CONECT C8 3 O1 N5 C7 CONECT C9 3 O2 N6 C10 CONECT C10 4 S2 C9 H10 H10A CONECT C11 4 S2 C12 H11 H11A CONECT C12 2 N7 C11 CONECT C13 4 O3 H13 H13A H13B CONECT C14 4 S3 C4 H14 H14A CONECT C15 3 O4 C5 O5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 END HET 4KO 47 HETSYN 4KO Cefmetazole HETNAM 4KO (6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-meth HETNAM 2 4KO oxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-o HETNAM 3 4KO xo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic aci HETNAM 4 4KO d FORMUL 4KO C15 H17 N7 O5 S3 RESIDUE 4KR 30 CONECT C 4 C1 H HA HB CONECT C1 3 C O2 O3 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2 H2A CONECT O2 1 C1 CONECT C3 3 C2 C4 C13 CONECT O3 2 C1 C13 CONECT C4 3 C3 N5 C10 CONECT O4 2 C10 HO4 CONECT N5 3 C4 C6 C8 CONECT O5 1 C10 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N14 H7 CONECT C8 3 N5 C7 O9 CONECT O9 1 C8 CONECT C10 3 C4 O4 O5 CONECT C13 4 C3 O3 H13 H13A CONECT N14 3 C7 HN14 HN1A CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT HN1A 1 N14 END HET 4KR 30 HETSYN 4KR (6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-az HETSYN 2 4KR abicyclo[4.2.0]oct-2-ene-2-carboxylic acid HETNAM 4KR 7-aminocephalosporanic acid FORMUL 4KR C10 H12 N2 O5 S1 RESIDUE 4LG 80 CONECT C1 4 O1 H11 H12 H13A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C33 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 C10 C14 O6 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N1 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N1 3 C11 C15 C17 CONECT C15 3 N1 C16 H15 CONECT C16 3 C12 C15 H16 CONECT C17 4 N1 C18 H171 H172 CONECT C18 3 C17 O3 O4 CONECT O3 2 C18 C19 CONECT O4 1 C18 CONECT C19 4 O3 H191 H192 H193 CONECT C20 4 C21 N3 C24 H20 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 HN2 CONECT C22 4 N2 C23 H221 H222 CONECT C23 3 C22 N3 O5 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 O6 H241 H242 CONECT O6 2 C9 C24 CONECT C25 3 C26 C30 H25 CONECT C26 3 N3 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O7 CONECT C30 3 C25 C29 H30 CONECT O7 2 C29 C31 CONECT C31 4 O7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 O2 C32 H331 H332 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN2 1 N2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET 4LG 80 HETNAM 4LG METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY} HETNAM 2 4LG PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACET HETNAM 3 4LG ATE FORMUL 4LG C33 H37 N3 O7 RESIDUE 4LI 72 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C7 H2 CONECT C3 3 C4 C5 H3 CONECT C4 3 C3 C8 H4 CONECT C5 3 C3 C9 H5 CONECT C6 3 C1 C10 H6 CONECT C7 3 C2 C12 H7 CONECT C8 3 C4 C11 C16 CONECT C9 3 C5 C11 C25 CONECT C10 3 C6 C12 N31 CONECT C11 3 C8 C9 N34 CONECT C12 3 C7 C10 CL40 CONECT C13 3 N28 N29 N32 CONECT C14 3 N28 N30 N33 CONECT C15 3 N29 N30 N34 CONECT C16 3 C8 N35 O37 CONECT C17 3 C24 N36 O38 CONECT C18 4 C20 N31 H18 H18A CONECT C19 4 C21 N31 H19 H19A CONECT C20 4 C18 N32 H20 H20A CONECT C21 4 C19 N32 H21 H21A CONECT C22 4 C24 S39 H22 H22A CONECT C23 4 N33 S39 H23 H23A CONECT C24 4 C17 C22 N33 H24 CONECT C25 4 C9 H25 H25A H25B CONECT C26 4 N35 H26 H26A H26B CONECT C27 4 N36 H27 H27A H27B CONECT N28 2 C13 C14 CONECT N29 2 C13 C15 CONECT N30 2 C14 C15 CONECT N31 3 C10 C18 C19 CONECT N32 3 C13 C20 C21 CONECT N33 3 C14 C23 C24 CONECT N34 3 C11 C15 HN34 CONECT N35 3 C16 C26 HN35 CONECT N36 3 C17 C27 HN36 CONECT O37 1 C16 CONECT O38 1 C17 CONECT S39 2 C22 C23 CONECT CL40 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HN34 1 N34 CONECT HN35 1 N35 CONECT HN36 1 N36 END HET 4LI 72 HETNAM 4LI (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-meth HETNAM 2 4LI yl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl) HETNAM 3 4LI -N-methyl-1,3-thiazolidine-4-carboxamide FORMUL 4LI C27 H32 Cl1 N9 O2 S1 RESIDUE 4LL 32 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 C03 H02 H02A CONECT C03 4 C02 C04 H03 H03A CONECT C04 4 C03 N05 H04 H04A CONECT N05 3 C04 C06 HN05 CONECT C06 3 N05 N07 C16 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 C13 CONECT C09 3 C08 C10 C15 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C08 C12 O14 CONECT O14 2 C13 HO14 CONECT C15 3 C09 C16 H15 CONECT C16 3 C06 C15 H16 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT HN05 1 N05 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H16 1 C16 END HET 4LL 32 HETNAM 4LL 2-(butylamino)quinolin-8-ol FORMUL 4LL C13 H16 N2 O1 RESIDUE 4LM 37 CONECT C 3 O1 CA O2 CONECT N 2 CA C4A CONECT O1 1 C CONECT P 4 OP1 OP2 OP3 OP4 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT CA 3 C N CB CONECT CB 3 CA CG HB CONECT CG 4 CB HG HGA HGB CONECT C2A 4 C2 H2A H2A1 H2A2 CONECT C4A 3 N C4 H4A CONECT C5A 4 C5 OP4 H5A H5A1 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT O2 2 C H2 CONECT HO3 1 O3 CONECT H6 1 C6 CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HGB 1 CG CONECT H2A 1 C2A CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H5A1 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H2 1 O2 END HET 4LM 37 HETNAM 4LM (2E)-2-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)meth HETNAM 2 4LM yl]pyridin-4-yl}methylidene]amino}but-2-enoic acid FORMUL 4LM C12 H15 N2 O7 P1 RESIDUE 4M0 20 CONECT OAC 1 CAH CONECT CAH 3 OAC OAD CAK CONECT OAD 2 CAH H1 CONECT CAK 3 CAH CAF CAJ CONECT CAF 3 CAK CAE H2 CONECT CAE 3 CAF CAI H3 CONECT CAI 3 CAE CAA CAG CONECT CAA 4 CAI H4 H5 H6 CONECT CAG 3 CAI CAJ H7 CONECT CAJ 3 CAK CAG NAB CONECT NAB 3 CAJ H8 H9 CONECT H1 1 OAD CONECT H2 1 CAF CONECT H3 1 CAE CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAG CONECT H8 1 NAB CONECT H9 1 NAB END HET 4M0 20 HETSYN 4M0 4-methylanthranilate HETNAM 4M0 2-azanyl-4-methyl-benzoic acid FORMUL 4M0 C8 H9 N1 O2 RESIDUE 4MA 18 CONECT O1 2 C7 HO1 CONECT C7 3 O1 O2 C1 CONECT O2 1 C7 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C8 C5 CONECT C8 4 C4 H81 H82 H83 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 END HET 4MA 18 HETSYN 4MA P-METHYLBENZOIC ACID HETNAM 4MA 4-METHYLBENZOIC ACID FORMUL 4MA C8 H8 O2 RESIDUE 4MB 23 CONECT C3 3 C2 C4 H3 CONECT C5 3 C4 C6 C9 CONECT N1 3 C2 S11 HN1 CONECT C2 3 C3 N1 C10 CONECT C4 3 C3 C5 H4 CONECT C6 3 C5 O7 O8 CONECT C9 3 C5 C10 H9 CONECT C12 4 S11 H121 H122 H123 CONECT C10 3 C2 C9 H10 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT S11 4 N1 C12 O14 O13 CONECT O14 1 S11 CONECT O13 1 S11 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H10 1 C10 CONECT HO8 1 O8 END HET 4MB 23 HETNAM 4MB 4-[(METHYLSULFONYL)AMINO]BENZOIC ACID FORMUL 4MB C8 H9 N1 O4 S1 RESIDUE 4MC 82 CONECT O5 1 S1 CONECT S1 4 O5 O4 CAB C28 CONECT O4 1 S1 CONECT CAB 3 S1 CAD CAA CONECT CAD 3 CAB CAF HAD CONECT CAF 3 CAD CAE HAF CONECT CAE 3 CAF CAC HAE CONECT CAC 3 CAE CAA HAC CONECT CAA 3 CAB CAC HAA CONECT C28 3 S1 C27 H28 CONECT C27 3 C28 C18 H27 CONECT C18 4 C27 C19 N2 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT N2 3 C18 C17 HN2 CONECT C17 3 N2 O3 C9 CONECT O3 1 C17 CONECT C9 4 C17 C10 N1 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C01 H111 H112 CONECT C01 4 C11 N01 H011 H012 CONECT N01 3 C01 C02 H01 CONECT C02 3 N01 N03 N02 CONECT N03 2 C02 H03 CONECT N02 3 C02 H021 H022 CONECT N1 3 C9 C8 HN1 CONECT C8 3 N1 O2 N3 CONECT O2 1 C8 CONECT N3 3 C8 C39 C48 CONECT C39 4 N3 C40 H391 H392 CONECT C40 4 C39 N4 H401 H402 CONECT C48 4 N3 C49 H481 H482 CONECT C49 4 C48 N4 H491 H492 CONECT N4 3 C40 C49 C33 CONECT C33 4 N4 H331 H332 H333 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H01 1 N01 CONECT H03 1 N03 CONECT H021 1 N02 CONECT H022 1 N02 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HAA 1 CAA CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAD 1 CAD END HET 4MC 82 HETSYN 4MC 4-METHYL-PIPERAZINE-1-CARBOXYLIC ACID [1-(3-BENZENESULF HETSYN 2 4MC ONYL-1-PHENETHYLALLYLCARBAMOYL)-4-GUANIDINO-BUTYL]-AMID HETSYN 3 4MC E HETNAM 4MC (Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL) HETNAM 2 4MC PENT-1-EN-3-YLAMINO)PENTAN-2-YL)-4-METHYLPIPERAZINE-1-C HETNAM 3 4MC ARBOXAMIDE FORMUL 4MC C29 H41 N7 O4 S1 RESIDUE 4MD 38 CONECT C1S 3 C1V C1P H1S CONECT C1V 3 C1S C1Q H1V CONECT C1Q 3 C1V CL1R C1U CONECT CL1R 1 C1Q CONECT C1U 3 C1Q C1T H1U CONECT C1T 3 C1U C1P H1T CONECT C1P 3 C1S C1T C1J CONECT C1J 4 C1P N1C H1J H1JA CONECT N1C 3 C1J C1W S1A CONECT C1W 4 N1C H1W H1WA H1WB CONECT S1A 4 N1C O1F O1G C1D CONECT O1F 1 S1A CONECT O1G 1 S1A CONECT C1D 3 S1A C1M C1L CONECT C1M 3 C1D C1N H1M CONECT C1N 3 C1M C1E H1N CONECT C1L 3 C1D C1O H1L CONECT C1O 3 C1L C1E H1O CONECT C1E 3 C1N C1O S1B CONECT S1B 4 C1E O1H O1I N1K CONECT O1H 1 S1B CONECT O1I 1 S1B CONECT N1K 3 S1B HN1K HN1A CONECT H1S 1 C1S CONECT H1V 1 C1V CONECT H1U 1 C1U CONECT H1T 1 C1T CONECT H1J 1 C1J CONECT H1JA 1 C1J CONECT H1W 1 C1W CONECT H1WA 1 C1W CONECT H1WB 1 C1W CONECT H1M 1 C1M CONECT H1N 1 C1N CONECT H1L 1 C1L CONECT H1O 1 C1O CONECT HN1K 1 N1K CONECT HN1A 1 N1K END HET 4MD 38 HETNAM 4MD N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide FORMUL 4MD C14 H15 Cl1 N2 O4 S2 RESIDUE 4ME 22 CONECT CAJ 4 OAM HAJ1 HAJ2 HAJ3 CONECT OAM 2 CAJ CAI CONECT CAI 3 OAM OAL CAG CONECT OAL 1 CAI CONECT CAG 3 CAI CAB CAF CONECT CAB 3 CAG CAA HAB CONECT CAA 3 CAB CAC HAA CONECT CAC 3 CAA CAH HAC CONECT CAH 3 CAC CAF NAK CONECT CAF 3 CAG CAH CAD CONECT CAD 3 CAF CAE HAD CONECT CAE 3 CAD NAK HAE CONECT NAK 3 CAH CAE HAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAC 1 CAC CONECT HAK 1 NAK CONECT HAD 1 CAD CONECT HAE 1 CAE END HET 4ME 22 HETNAM 4ME methyl 1H-indole-4-carboxylate FORMUL 4ME C10 H9 N1 O2 RESIDUE 4MF 40 CONECT O3P 2 P HOP3 CONECT O2P 2 P HOP2 CONECT P 4 O3P O2P O1P O5' CONECT O1P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C4' C1' CONECT N1 3 C1' C7A C2 CONECT C7A 3 N1 C7 C3A CONECT C7 3 C7A C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C4M C3A CONECT C4M 4 C4 H4M1 H4M2 H4M3 CONECT C3A 3 C7A C4 C3 CONECT C3 3 C3A C2 H3 CONECT C2 3 N1 C3 H2 CONECT HOP3 1 O3P CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H4M3 1 C4M CONECT H3 1 C3 CONECT H2 1 C2 END HET 4MF 40 HETNAM 4MF 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 4MF -4-METHYL-1H-INDOLE FORMUL 4MF C14 H18 N1 O6 P1 RESIDUE 4MH 65 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 N05 H041 H042 CONECT N05 3 C04 C06 H051 CONECT C06 3 N05 N07 N33 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 H081 CONECT C09 3 C08 C10 C24 CONECT C10 3 C09 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H121 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 S20 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT S20 4 C17 O21 O22 N23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT N23 3 S20 H231 H232 CONECT C24 3 C09 N25 N33 CONECT N25 3 C24 C26 H251 CONECT C26 4 N25 C27 C32 H261 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 O30 C31 H291 CONECT O30 2 C29 H301 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C26 C31 H321 H322 CONECT N33 2 C06 C24 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 N05 CONECT H081 1 C08 CONECT H121 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H251 1 N25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H301 1 O30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 END HET 4MH 65 HETNAM 4MH 2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-( HETNAM 2 4MH 4-sulfamoylbenzyl)pyrimidine-5-carboxamide FORMUL 4MH C22 H32 N6 O4 S1 RESIDUE 4MK 74 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT O4 2 C2 C5 CONECT C5 3 O4 C6 C17 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C14 CONECT C8 4 C7 C9 C13 H8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT C14 3 C7 C15 C16 CONECT C15 4 C14 H15 H15A H15B CONECT C16 3 C14 C17 H16 CONECT C17 3 C5 C16 N18 CONECT N18 3 C17 C19 HN18 CONECT C19 3 N18 N20 N38 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 H21 CONECT C22 3 C21 CL1 C24 CONECT CL1 1 C22 CONECT C24 3 C22 N25 N38 CONECT N25 3 C24 C26 HN25 CONECT C26 3 N25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 S32 CONECT S32 4 C31 O33 O34 C35 CONECT O33 1 S32 CONECT O34 1 S32 CONECT C35 4 S32 C36 C37 H35 CONECT C36 4 C35 H36 H36A H36B CONECT C37 4 C35 H37 H37A H37B CONECT N38 2 C19 C24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT HN18 1 N18 CONECT H21 1 C21 CONECT HN25 1 N25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 END HET 4MK 74 HETNAM 4MK 5-chloro-N~2~-[5-methyl-4-(piperidin-4-yl)-2-(propan-2- HETNAM 2 4MK yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]pyrim HETNAM 3 4MK idine-2,4-diamine FORMUL 4MK C28 H36 Cl1 N5 O3 S1 RESIDUE 4ML 19 CONECT CAF 3 CAE CAK HAF CONECT CAE 3 CAF CAJ HAE CONECT CAJ 3 CAE OAC OAH CONECT OAC 1 CAJ CONECT OAH 2 CAJ CAK CONECT CAK 4 CAF OAH CAA CAG CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAG 4 CAK CAI HAG HAGA CONECT CAI 3 CAG OAD OAB CONECT OAD 1 CAI CONECT OAB 2 CAI HOAB CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HOAB 1 OAB END HET 4ML 19 HETSYN 4ML 4-methylmuconolactone HETNAM 4ML [(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid FORMUL 4ML C7 H8 O4 RESIDUE 4MM 30 CONECT OXT 2 CAJ HOXT CONECT CAA 4 SAI HAA HAAA HAAB CONECT SAI 2 CAA CAG CONECT CAG 4 SAI CAH HAG HAGA CONECT CAH 4 CAG CAK HAH HAHA CONECT CAK 4 CAH CAJ NAL HAK CONECT CAJ 3 OXT CAK O CONECT NAL 4 CAK CAB CAC CAD CONECT CAB 4 NAL HAB HABA HABB CONECT CAC 4 NAL HAC HACA HACB CONECT CAD 4 NAL HAD HADA HADB CONECT O 1 CAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAK 1 CAK CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOXT 1 OXT END HET 4MM 30 HETNAM 4MM (1S)-1-carboxy-N,N,N-trimethyl-3-(methylsulfanyl)propan HETNAM 2 4MM -1-aminium FORMUL 4MM C8 H18 N1 O2 S1 1+ RESIDUE 4MN 17 CONECT N1 3 C5 H11N H12N CONECT C5 3 N1 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 C7 CONECT C1 4 C2 H11C H12C H13C CONECT C7 3 C6 C2 H7 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 END HET 4MN 17 HETNAM 4MN 4-METHYLANILINE FORMUL 4MN C7 H9 N1 RESIDUE 4MO 1 END HET 4MO 1 HETNAM 4MO MOLYBDENUM(IV) ION FORMUL 4MO Mo1 4+ RESIDUE 4MP 29 CONECT O1 1 C1 CONECT O2 1 C5 CONECT O3 2 C9 C12 CONECT N1 3 C1 C4 C5 CONECT C1 3 O1 N1 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N1 C3 H41 H42 CONECT C5 3 O2 N1 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 O3 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 O3 H121 H122 H123 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET 4MP 29 HETSYN 4MP ANIRACETAM, 1-P-ANISOYL-2-PYRROLIDINONE HETNAM 4MP 1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE FORMUL 4MP C12 H13 N1 O3 RESIDUE 4MQ 36 CONECT N1 2 C2 C3 CONECT C2 3 N1 N9 H2 CONECT C3 3 N1 C4 C17 CONECT N3 3 C8 C9 C12 CONECT C4 3 C3 C5 C8 CONECT N4 3 C10 C13 C15 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C17 H7 CONECT C8 3 N3 C4 N9 CONECT C9 4 N3 C10 H91C H92C CONECT C10 4 N4 C9 H101 H102 CONECT C17 3 C3 C7 H17 CONECT C12 4 N3 C16 H121 H122 CONECT N9 2 C2 C8 CONECT C13 4 N4 H131 H132 H133 CONECT C15 4 N4 C16 H151 H152 CONECT C16 4 C12 C15 H161 H162 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H161 1 C16 CONECT H162 1 C16 END HET 4MQ 36 HETNAM 4MQ 4-(4-METHYL-1,4-DIAZEPAN-1-YL)QUINAZOLINE FORMUL 4MQ C14 H18 N4 RESIDUE 4MR 56 CONECT CAA 3 CAB CAD HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAF HAC CONECT CAF 3 CAC CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAA CAE OAG CONECT OAG 2 CAD CAJ CONECT CAJ 3 OAG CAM CAI CONECT CAM 3 CAJ CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAI CAK HAH CONECT CAK 3 CAL CAH CAY CONECT CAY 4 CAK CAZ CBD NAX CONECT CAZ 3 CAY OAS NBA CONECT OAS 1 CAZ CONECT NBA 3 CAZ CBF HNBA CONECT CBF 3 NBA OBG NBE CONECT OBG 1 CBF CONECT NBE 3 CBF CBD HNBE CONECT CBD 3 CAY NBE OBH CONECT OBH 1 CBD CONECT NAX 3 CAY CAR CBC CONECT CAR 4 NAX CAQ HAR1 HAR2 CONECT CAQ 4 CAR NAW HAQ1 HAQ2 CONECT CBC 4 NAX CBB HBC1 HBC2 CONECT CBB 4 CBC NAW HBB1 HBB2 CONECT NAW 3 CAQ CBB CAV CONECT CAV 3 NAW NAU NAP CONECT NAU 2 CAV CAT CONECT CAT 3 NAU CAN HAT CONECT CAN 3 CAT CAO HAN CONECT CAO 3 CAN NAP HAO CONECT NAP 2 CAV CAO CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HNBA 1 NBA CONECT HNBE 1 NBE CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAT 1 CAT CONECT HAN 1 CAN CONECT HAO 1 CAO END HET 4MR 56 HETNAM 4MR 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)P HETNAM 2 4MR YRIMIDINE-2,4,6(2H,3H)-TRIONE FORMUL 4MR C24 H22 N6 O4 RESIDUE 4MS 62 CONECT C4 3 C5 C8 H4 CONECT C5 3 C4 C10 H5 CONECT C6 3 C8 C12 H6 CONECT C7 3 C13 C2 C11 CONECT C8 3 C4 C6 C22 CONECT C10 3 C5 C12 F34 CONECT C13 3 C7 C14 N25 CONECT C15 3 C17 O33 C14 CONECT C17 4 C15 C24 N26 H17 CONECT C20 4 C24 H20 H20A H20B CONECT C21 4 S36 H21 H21A H21B CONECT C22 4 C8 N26 H22 H22A CONECT C24 4 C17 C20 C19 C18 CONECT CL37 1 C12 CONECT C12 3 C6 C10 CL37 CONECT F34 1 C10 CONECT N26 3 C17 C22 C16 CONECT C19 4 C24 H19 H19A H19B CONECT C18 4 C24 H18 H18A H18B CONECT O33 2 C15 HO33 CONECT C16 3 N26 O28 C14 CONECT O28 1 C16 CONECT C14 3 C13 C15 C16 CONECT C2 3 C7 C1 H2 CONECT N25 2 C13 S35 CONECT S35 4 N25 O29 O30 C11 CONECT O29 1 S35 CONECT O30 1 S35 CONECT C11 3 C7 S35 C9 CONECT C9 3 C11 C3 C23 CONECT C3 3 C9 C1 H3 CONECT C1 3 C2 C3 H1 CONECT C23 4 C9 N27 H23 H23A CONECT N27 3 C23 S36 HN27 CONECT S36 4 C21 N27 O31 O32 CONECT O31 1 S36 CONECT O32 1 S36 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO33 1 O33 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN27 1 N27 END HET 4MS 62 HETSYN 4MS N-{3-[5-tert-Butyl-1-(3-chloro-4-fluoro-benzyl)-4-hydro HETSYN 2 4MS xy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxo-1H-1lamb HETSYN 3 4MS da6-benzo[d]isothiazol-7-ylmethyl}-methanesulfonamide HETNAM 4MS N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4- HETNAM 2 4MS hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1 HETNAM 3 4MS ,2-benzisothiazol-7-yl}methyl)methanesulfonamide FORMUL 4MS C24 H25 Cl1 F1 N3 O6 S2 RESIDUE 4MT 23 CONECT O1 2 C2 H1 CONECT C2 3 O1 C3 C12 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C11 CONECT C6 4 C5 C7 H4 H5 CONECT C7 4 C6 N8 H6 H7 CONECT N8 3 C7 C9 H12 CONECT C9 3 N8 S10 H8 CONECT S10 1 C9 CONECT C11 3 C5 C12 H10 CONECT C12 3 C2 C11 H11 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C9 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 N8 END HET 4MT 23 HETSYN 4MT N-(4-hydroxyphenethyl)methanethioamide HETNAM 4MT N-[2-(4-hydroxyphenyl)ethyl]thioformamide FORMUL 4MT C9 H11 N1 O1 S1 RESIDUE 4MU 21 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O1' CONECT C2 3 C3 O2 O1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CM4 C4A CONECT O2 1 C2 CONECT O1 2 C2 C8A CONECT CM4 4 C4 HM4 HM4A HM4B CONECT C4A 3 C5 C4 C8A CONECT C8A 3 O1 C4A C8 CONECT C8 3 C7 C8A H8 CONECT O1' 2 C7 HO1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HM4 1 CM4 CONECT HM4A 1 CM4 CONECT HM4B 1 CM4 CONECT H8 1 C8 CONECT HO1' 1 O1' END HET 4MU 21 HETSYN 4MU 4-methylumbelliferone HETNAM 4MU 7-hydroxy-4-methyl-2H-chromen-2-one FORMUL 4MU C10 H8 O3 RESIDUE 4MV 20 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET 4MV 20 HETNAM 4MV 4-METHYL VALERIC ACID FORMUL 4MV C6 H12 O2 RESIDUE 4MY 44 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 O12 H2 CONECT C3 4 C2 C4 O13 H3 CONECT P3 4 O13 O23 O33 O43 CONECT C4 4 C3 C5 O14 H4 CONECT P4 4 O14 O24 O34 O44 CONECT C5 4 C4 C6 O15 H5 CONECT P5 4 O15 O25 O35 O45 CONECT C6 4 C1 C5 O16 H6 CONECT P6 4 O16 O26 O36 O46 CONECT O11 2 C1 HO11 CONECT O12 2 C2 HO12 CONECT O13 2 C3 P3 CONECT O14 2 C4 P4 CONECT O15 2 C5 P5 CONECT O16 2 C6 P6 CONECT O23 1 P3 CONECT O24 2 P4 HO24 CONECT O25 2 P5 HO25 CONECT O26 2 P6 HO26 CONECT O33 2 P3 HO33 CONECT O34 2 P4 HO34 CONECT O35 1 P5 CONECT O36 2 P6 HO36 CONECT O43 2 P3 HO43 CONECT O44 1 P4 CONECT O45 2 P5 HO45 CONECT O46 1 P6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT HO24 1 O24 CONECT HO25 1 O25 CONECT HO26 1 O26 CONECT HO33 1 O33 CONECT HO34 1 O34 CONECT HO36 1 O36 CONECT HO43 1 O43 CONECT HO45 1 O45 END HET 4MY 44 HETNAM 4MY Myo inositol 3,4,5,6 tetrakisphosphate FORMUL 4MY C6 H16 O18 P4 RESIDUE 4MZ 12 CONECT CG 3 ND1 CD2 C4 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT C4 4 CG H41 H42 H43 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET 4MZ 12 HETNAM 4MZ 4-METHYLIMIDAZOLE FORMUL 4MZ C4 H6 N2 RESIDUE 4NA 30 CONECT C1 3 C2 C6 O28 CONECT C2 3 C1 C3 CL27 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C9 3 C3 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C4 C11 H12 CONECT C16 3 C11 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O26 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O26 2 C19 H26 CONECT CL27 1 C2 CONECT O28 2 C1 H28 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H26 1 O26 CONECT H28 1 O28 END HET 4NA 30 HETNAM 4NA 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL FORMUL 4NA C16 H11 Cl1 O2 RESIDUE 4NB 17 CONECT C 3 O1 O2 C1 CONECT O1 2 C HO1 CONECT O2 1 C CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N 3 C4 O1' O2' CONECT O1' 1 N CONECT O2' 1 N CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET 4NB 17 HETSYN 4NB PARA NITROBENZOIC ACID HETNAM 4NB 4-NITROBENZOIC ACID FORMUL 4NB C7 H5 N1 O4 RESIDUE 4NC 16 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 HO7 CONECT O8 2 C2 HO8 CONECT N9 3 C4 O10 O11 CONECT O10 1 N9 CONECT O11 1 N9 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET 4NC 16 HETNAM 4NC 4-NITROCATECHOL FORMUL 4NC C6 H5 N1 O4 RESIDUE 4ND 35 CONECT C1 3 O1 N5 N4 CONECT O1 1 C1 CONECT N5 3 C1 C3 C9 CONECT C3 3 N5 C4 C8 CONECT C4 3 C3 C5 HC41 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C5 C7 HC61 CONECT C7 3 C6 C8 HC71 CONECT C8 3 C3 C7 HC81 CONECT C9 3 N5 C10 C14 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C9 C13 H141 CONECT N4 3 C1 N3 HN41 CONECT N3 3 N4 C15 HN31 CONECT N2 3 C15 HN21 HN22 CONECT N1 2 C15 HN11 CONECT C15 3 N3 N2 N1 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT HN41 1 N4 CONECT HN31 1 N3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 END HET 4ND 35 HETNAM 4ND N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE FORMUL 4ND C14 H15 N5 O1 RESIDUE 4NE 53 CONECT C10 4 P01 C11 H10 H10A CONECT C13 4 C12 H13 H13A H13B CONECT C15 4 C14 C16 H15 H15A CONECT C17 4 C16 H17 H17A H17B CONECT P01 4 C10 C02 C06 C14 CONECT C02 4 P01 C03 H02 H02A CONECT C03 4 C02 C04 H03 H03A CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 H05 H05A H05B CONECT C06 4 P01 C07 H06 H06A CONECT C07 4 C06 C08 H07 H07A CONECT C08 4 C07 C09 H08 H08A CONECT C09 4 C08 H09 H09A H09B CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C13 C11 H12 H12A CONECT C14 4 C15 P01 H14 H14A CONECT C16 4 C15 C17 H16 H16A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H05B 1 C05 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 END HET 4NE 53 HETNAM 4NE tetrabutylphosphonium FORMUL 4NE C16 H36 P1 1+ RESIDUE 4NF 18 CONECT N2 3 C4 C5 H1 CONECT S2 1 C4 CONECT C4 3 N2 S2 H3 CONECT O4 1 N3 CONECT C5 3 N2 C6 C10 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 N3 CONECT C9 3 C8 C10 H7 CONECT C10 3 C5 C9 H8 CONECT N3 3 O4 C8 O3 CONECT O3 1 N3 CONECT H1 1 N2 CONECT H3 1 C4 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C10 END HET 4NF 18 HETSYN 4NF 4-NITROPHENYL ISOTHIOCYANATE, bound form HETNAM 4NF N-(4-nitrophenyl)thioformamide FORMUL 4NF C7 H6 N2 O2 S1 RESIDUE 4NH 50 CONECT C1 4 C2 H11A H12 H13 CONECT C2 4 C1 C3 S1 C17 CONECT C3 4 C2 N1 C16 H3 CONECT N1 3 C3 C4 S2 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 S1 H51 H52 CONECT S1 2 C2 C5 CONECT S2 4 N1 O1 O2 C6 CONECT O1 1 S2 CONECT O2 1 S2 CONECT C6 3 S2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O3 2 C9 C12 CONECT C12 4 O3 C13 H121 H122 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 4 C14 N2 H151 H152 CONECT N2 3 C15 HN21 HN22 CONECT C16 3 C3 O4 N3 CONECT O4 1 C16 CONECT N3 3 C16 O5 HN3 CONECT O5 2 N3 HO5 CONECT C17 4 C2 H171 H172 H173 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 4NH 50 HETNAM 4NH 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROX HETNAM 2 4NH Y-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE FORMUL 4NH C17 H23 N3 O5 S2 RESIDUE 4NI 16 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT O11 1 C1 CONECT O12 2 C1 HO12 CONECT N5 3 C4 O51 O52 CONECT O51 1 N5 CONECT O52 1 N5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO12 1 O12 END HET 4NI 16 HETNAM 4NI 4-nitrobutanoic acid FORMUL 4NI C4 H7 N1 O4 RESIDUE 4NL 15 CONECT C2 3 C3 C1 H1 CONECT C6 3 C5 C1 H4 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 O1 CONECT C5 3 C6 C4 H3 CONECT C1 3 C2 C6 N1 CONECT N1 3 C1 H6 H7 CONECT O1 2 C4 H5 CONECT H2 1 C3 CONECT H6 1 N1 CONECT H3 1 C5 CONECT H5 1 O1 CONECT H4 1 C6 CONECT H1 1 C2 CONECT H7 1 N1 END HET 4NL 15 HETNAM 4NL 4-AMINOPHENOL FORMUL 4NL C6 H7 N1 O1 RESIDUE 4NM 19 CONECT CAA 4 SAH C1 HAA1 HAA2 CONECT SAH 2 CAA HAH CONECT CAD 3 CAF C1 HAD CONECT CAF 3 CAD CAJ HAF CONECT CAJ 3 CAF NAK CAG CONECT NAK 3 CAJ OAC OAB CONECT OAC 2 NAK HOA CONECT OAB 1 NAK CONECT CAG 3 CAJ CAE HAG CONECT C1 3 CAA CAD CAE CONECT CAE 3 CAG C1 HAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAH 1 SAH CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HOA 1 OAC END HET 4NM 19 HETNAM 4NM 4-NITROPHENYL METHANETHIOL FORMUL 4NM C7 H8 N1 O2 S1 1+ RESIDUE 4NN 25 CONECT C1 3 O1 C2 O5 CONECT O1 1 C1 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 C7 HN2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET 4NN 25 HETNAM 4NN N-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-oxo-5,6-dihydr HETNAM 2 4NN o-2H-pyran-3-yl]acetamide FORMUL 4NN C8 H11 N1 O5 RESIDUE 4NO 22 CONECT O16 2 P13 H1 CONECT P13 4 O16 O15 O14 C4 CONECT O15 2 P13 H2 CONECT O14 1 P13 CONECT C4 3 P13 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C7 CONECT N1 3 C2 O8 O9 CONECT O8 1 N1 CONECT O9 1 N1 CONECT C7 3 C2 C6 H4 CONECT C6 3 C7 C5 H5 CONECT C5 3 C4 C6 C10 CONECT C10 3 C5 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H6 CONECT H1 1 O16 CONECT H2 1 O15 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 O12 END HET 4NO 22 HETNAM 4NO 4-nitro-2-phosphonobenzoic acid FORMUL 4NO C7 H6 N1 O7 P1 RESIDUE 4NP 20 CONECT P 4 O1 O2 O3 O4 CONECT O1 2 P C1 CONECT O2 1 P CONECT O3 2 P HO3 CONECT O4 2 P HO4 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 N CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT N 3 C4 O5 O6 CONECT O5 1 N CONECT O6 1 N CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 END HET 4NP 20 HETNAM 4NP 4-NITROPHENYL PHOSPHATE FORMUL 4NP C6 H6 N1 O6 P1 RESIDUE 4NR 28 CONECT CAF 3 CAD CAO HAF CONECT CAD 3 CAF CAL HAD CONECT CAL 3 CAD FAC CAE CONECT FAC 1 CAL CONECT CAE 3 CAL CAG HAE CONECT CAG 3 CAE CAO HAG CONECT CAO 3 CAF CAG CAP CONECT CAP 3 CAO C5 CAH CONECT C5 3 CAP C6 C4 CONECT C6 3 C5 NAB N1 CONECT NAB 3 C6 HAB1 HAB2 CONECT N1 2 C6 C2 CONECT C2 3 N1 NAA N3 CONECT NAA 3 C2 HAA1 HAA2 CONECT N3 3 C2 C4 H3 CONECT C4 3 C5 N3 NAK CONECT NAK 2 C4 CAH CONECT CAH 3 CAP NAK HAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT H3 1 N3 END HET 4NR 28 HETNAM 4NR 5-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diam HETNAM 2 4NR ine FORMUL 4NR C12 H10 F1 N5 RESIDUE 4NS 19 CONECT O6 1 N CONECT N 3 O6 O5 C4 CONECT O5 1 N CONECT C4 3 N C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 S CONECT S 4 O1 O2 O3 O4 CONECT O2 1 S CONECT O3 1 S CONECT O4 2 S H4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H4 1 O4 END HET 4NS 19 HETSYN 4NS 4-nitrophenyl hydrogen sulfate HETNAM 4NS 4-nitrophenyl sulfate FORMUL 4NS C6 H5 N1 O6 S1 RESIDUE 4NZ 19 CONECT S 4 N1 O1 O2 C4 CONECT C1 3 C2 C6 N7 CONECT N1 3 S HN1 HN1A CONECT O1 1 S CONECT C2 3 C1 C3 H2 CONECT O2 1 S CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C1 O12 O13 CONECT O12 1 N7 CONECT O13 1 N7 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET 4NZ 19 HETNAM 4NZ 4-nitrobenzenesulfonamide FORMUL 4NZ C6 H6 N2 O4 S1 RESIDUE 4O8 36 CONECT O21 2 C19 H1 CONECT C19 3 O21 O20 C18 CONECT O20 1 C19 CONECT C18 4 C19 O17 H2 H3 CONECT O17 2 C18 C11 CONECT C11 3 O17 C13 C10 CONECT C13 3 C11 C15 H4 CONECT C15 3 C13 CL2 C14 CONECT CL2 1 C15 CONECT C14 3 C15 C12 H5 CONECT C12 3 C14 C10 H6 CONECT C10 3 C11 C12 C9 CONECT C9 3 C10 O16 N8 CONECT O16 1 C9 CONECT N8 3 C9 C7 H7 CONECT C7 4 N8 C1 H8 H9 CONECT C1 3 C7 C2 C3 CONECT C2 3 C1 F25 C4 CONECT F25 1 C2 CONECT C3 3 C1 F24 C5 CONECT F24 1 C3 CONECT C5 3 C3 C6 H10 CONECT C6 3 C5 BR2 C4 CONECT BR2 1 C6 CONECT C4 3 C2 C6 H11 CONECT H1 1 O21 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C12 CONECT H7 1 N8 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C5 CONECT H11 1 C4 END HET 4O8 36 HETNAM 4O8 {2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophen HETNAM 2 4O8 oxy}acetic acid FORMUL 4O8 C16 H11 Br1 Cl1 F2 N1 O4 RESIDUE 4O9 36 CONECT O21 2 C19 H1 CONECT C19 3 O21 O20 C18 CONECT O20 1 C19 CONECT C18 4 C19 O17 H2 H3 CONECT O17 2 C18 C11 CONECT C11 3 O17 C13 C10 CONECT C13 3 C11 C15 H4 CONECT C15 3 C13 CL2 C14 CONECT CL2 1 C15 CONECT C14 3 C15 C12 H5 CONECT C12 3 C14 C10 H6 CONECT C10 3 C11 C12 C9 CONECT C9 3 C10 O16 N8 CONECT O16 1 C9 CONECT N8 3 C9 C7 H7 CONECT C7 4 N8 C1 H8 H9 CONECT C1 3 C7 C2 C3 CONECT C2 3 C1 F25 C4 CONECT F25 1 C2 CONECT C3 3 C1 F24 C5 CONECT F24 1 C3 CONECT C5 3 C3 C6 H10 CONECT C6 3 C5 I23 C4 CONECT I23 1 C6 CONECT C4 3 C2 C6 H11 CONECT H1 1 O21 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C12 CONECT H7 1 N8 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C5 CONECT H11 1 C4 END HET 4O9 36 HETNAM 4O9 {5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]pheno HETNAM 2 4O9 xy}acetic acid FORMUL 4O9 C16 H11 Cl1 F2 I1 N1 O4 RESIDUE 4OA 67 CONECT C1 4 C10 C2 H1 H1A CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT O1B 2 C3 HO1B CONECT C2 4 C1 C3 H2 H2A CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 3 C23 O4 O4A CONECT C3 4 O1B C2 C4 H3 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C24 HO4 CONECT O4A 1 C24 CONECT C5 4 C10 C4 C6 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C14 C7 C9 H8 CONECT C9 4 C10 C11 C8 H9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HO1B 1 O1B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET 4OA 67 HETSYN 4OA Lithocholic acid HETNAM 4OA (3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic aci HETNAM 2 4OA d FORMUL 4OA C24 H40 O3 RESIDUE 4OC 41 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT CM2 4 O2' HM21 HM22 HM23 CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 CM2 C2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 CM4 HN4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CM4 4 N4 HM41 HM42 HM43 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP3 1 OP3 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HOP2 1 OP2 END HET 4OC 41 HETNAM 4OC 4N,O2'-METHYLCYTIDINE-5'-MONOPHOSPHATE FORMUL 4OC C11 H18 N3 O8 P1 RESIDUE 4OH 46 CONECT CAA 4 CAB CAC CAD HAA CONECT CAB 4 CAA CAE CAF HAB CONECT CAC 4 CAA CAG CAH HAC CONECT CAD 4 CAA CAI HAD HADA CONECT CAE 4 CAB CAJ CAK CAL CONECT CAF 4 CAB CAM OAN HAF CONECT CAG 3 CAC CAO CAP CONECT CAH 4 CAC CAK HAH HAHA CONECT CAI 4 CAD CAO HAI HAIA CONECT CAJ 4 CAE CAM OAQ HAJ CONECT CAK 4 CAE CAH HAK HAKA CONECT CAL 4 CAE HAL HALA HALB CONECT CAM 4 CAF CAJ OAR HAM CONECT OAN 2 CAF HOAN CONECT CAO 3 CAG CAI CAS CONECT CAP 3 CAG CAT HAP CONECT OAQ 2 CAJ HOAQ CONECT OAR 2 CAM HOAR CONECT CAS 3 CAO CAU HAS CONECT CAT 3 CAP CAU HAT CONECT CAU 3 CAS CAT OAV CONECT OAV 2 CAU HOAV CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAM 1 CAM CONECT HOAN 1 OAN CONECT HAP 1 CAP CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HOAV 1 OAV END HET 4OH 46 HETSYN 4OH Estra-1,3,5(10)-triene-3,15 alpha,16alpha,17beta-tetro HETSYN 2 4OH l HETNAM 4OH (14beta,15alpha,16alpha,17alpha)-estra-1,3,5(10)-triene HETNAM 2 4OH -3,15,16,17-tetrol FORMUL 4OH C18 H24 O4 RESIDUE 4OJ 21 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O12 CONECT C6 3 C1 C5 C7 CONECT O12 2 C5 P13 CONECT P13 4 O12 O1P O2P O3P CONECT O1P 1 P13 CONECT O2P 2 P13 HO2P CONECT C7 4 C6 H71C H72C H73C CONECT O3P 2 P13 HO3P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT HO2P 1 O2P CONECT HO3P 1 O3P END HET 4OJ 21 HETSYN 4OJ o-cresyl-phosphate HETNAM 4OJ (2-methylphenyl) dihydrogen phosphate FORMUL 4OJ C7 H9 O4 P1 RESIDUE 4OP 25 CONECT CN1 4 N H1 H2 H3 CONECT N 4 CN1 CD CA CN2 CONECT CD 4 N CG H4 H5 CONECT CG 4 CD CB OG H6 CONECT CB 4 CG CA H7 H8 CONECT CA 4 N CB C H9 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT OG 2 CG H11 CONECT CN2 4 N H12 H13 H14 CONECT H1 1 CN1 CONECT H2 1 CN1 CONECT H3 1 CN1 CONECT H4 1 CD CONECT H5 1 CD CONECT H6 1 CG CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CA CONECT HXT 1 OXT CONECT H11 1 OG CONECT H12 1 CN2 CONECT H13 1 CN2 CONECT H14 1 CN2 END HET 4OP 25 HETSYN 4OP CIS-4OH-D-PROLINE BETAINE HETNAM 4OP (2S,4S)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium FORMUL 4OP C7 H14 N1 O3 1+ RESIDUE 4OS 20 CONECT S 4 OB1 OB2 CG OXT CONECT OB1 1 S CONECT OB2 1 S CONECT CG 3 S CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ CH CONECT CH 4 OH HH1 HH2 HH3 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT OXT 2 S HXT CONECT HXT 1 OXT END HET 4OS 20 HETNAM 4OS 4-methoxybenzenesulfonic acid FORMUL 4OS C7 H8 O4 S1 RESIDUE 4OX 31 CONECT C7 4 C8 C6 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 3 C9 OT1 OT2 CONECT OT1 2 C10 HT1 CONECT OT2 1 C10 CONECT O1 1 C1 CONECT C1 3 O1 OH1 C2 CONECT OH1 2 C1 HH1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 3 C3 C5 O4L CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C7 C5 HC61 HC62 CONECT O4L 1 C4 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HT1 1 OT1 CONECT HH1 1 OH1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 END HET 4OX 31 HETSYN 4OX 4-OXOSEBACIC ACID HETNAM 4OX 4-OXODECANEDIOIC ACID FORMUL 4OX C10 H16 O5 RESIDUE 4P5 16 CONECT C2 3 C3 C6 O1 CONECT C3 3 C2 N8 C4 CONECT C5 3 O1 C4 H5 CONECT C7 3 C9 N8 C6 CONECT C9 3 C7 O11 O10 CONECT O11 1 C9 CONECT O10 2 C9 HO10 CONECT N8 3 C3 C7 HN8 CONECT C6 3 C2 C7 H6 CONECT O1 2 C2 C5 CONECT C4 3 C3 C5 H4 CONECT H5 1 C5 CONECT HO10 1 O10 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HN8 1 N8 END HET 4P5 16 HETNAM 4P5 4H-furo[3,2-b]pyrrole-5-carboxylic acid FORMUL 4P5 C7 H5 N1 O3 RESIDUE 4PA 17 CONECT CAI 3 OAD CAC OAH CONECT OAD 1 CAI CONECT CAC 4 CAI HAC1 HAC2 HAC3 CONECT OAH 2 CAI CAF CONECT CAF 4 OAH CAE HAF1 HAF2 CONECT CAE 4 CAF CAA HAE1 HAE2 CONECT CAA 4 CAE HAA1 HAA2 HAA3 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 4PA 17 HETNAM 4PA PROPYL ACETATE FORMUL 4PA C5 H10 O2 RESIDUE 4PB 19 CONECT C1 3 C2 N O1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 P H41 H42 CONECT N 3 C1 ON HN CONECT O1 1 C1 CONECT ON 2 N HON CONECT P 4 C4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 1 P CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN 1 N CONECT HON 1 ON END HET 4PB 19 HETNAM 4PB N-HYDROXY-4-PHOSPHONO-BUTANAMIDE FORMUL 4PB C4 H8 N1 O5 P1 2- RESIDUE 4PC 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N17 CONECT C5 3 C4 C6 C14 CONECT C6 3 N1 C5 H6 CONECT C14 3 C5 C15 H14 CONECT C15 3 C14 C16 N17 CONECT C16 4 C15 H161 H162 H163 CONECT N17 3 C4 C15 H17 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 N17 CONECT HOP3 1 OP3 END HET 4PC 39 HETNAM 4PC 3-(2'-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL HETNAM 2 4PC )-6-METHYL-3,7-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE FORMUL 4PC C12 H16 N3 O7 P1 RESIDUE 4PD 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H19 CONECT C4 3 N3 C5 N17 CONECT C5 3 C4 C6 C14 CONECT C6 3 N1 C5 H6 CONECT C14 3 C5 C15 H14 CONECT C15 3 C14 C16 N17 CONECT C16 4 C15 H161 H162 H163 CONECT N17 2 C4 C15 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H19 1 N3 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HOP3 1 OP3 END HET 4PD 39 HETNAM 4PD 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 4PD -6-METHYL-1,3-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE FORMUL 4PD C12 H16 N3 O7 P1 RESIDUE 4PE 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 2 C2 H2 CONECT N3 2 C2 C4 CONECT C5 3 C6 C14 C4 CONECT C6 3 N1 C5 H6 CONECT C14 3 C5 C15 H14 CONECT C15 3 C14 C16 N17 CONECT C16 4 C15 H161 H162 H163 CONECT N17 2 C15 C4 CONECT C4 3 N3 C5 N17 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H2 1 O2 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HOP3 1 OP3 END HET 4PE 39 HETNAM 4PE 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 4PE -6-METHYL-3H-PYRROLO[2,3-D]PYRIMIDIN-2-OL FORMUL 4PE C12 H16 N3 O7 P1 RESIDUE 4PG 34 CONECT C1 3 N1 N2 N3 CONECT C2 3 C3 C7 N1 CONECT C3 3 C2 C4 H3 CONECT C7 3 C2 C6 H7 CONECT C8 4 C9 C5 H81 H82 CONECT C9 3 C8 C10 O1 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C1 HN21 HN22 CONECT N3 2 C1 HN3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C8 C4 C6 CONECT C6 3 C7 C5 H6 CONECT O1 1 C9 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 END HET 4PG 34 HETNAM 4PG 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine FORMUL 4PG C15 H15 N3 O1 RESIDUE 4PH 26 CONECT CA 4 CB C N HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CD1 3 CG CE1 HD1 CONECT CE2 3 CD2 CZ HE2 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE2 CE1 C33 CONECT C 3 CA O OXT CONECT C33 4 CZ H33 H33A H33B CONECT O 1 C CONECT N 3 CA H H2 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET 4PH 26 HETNAM 4PH 4-methyl-L-phenylalanine FORMUL 4PH C10 H13 N1 O2 RESIDUE 4PI 45 CONECT C1 3 C2 C27 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 4 C8 N12 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C37 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT C21 3 C22 C26 C37 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C27 4 C1 H271 H272 H273 CONECT C31 3 N12 O32 C4 CONECT N12 3 C7 C11 C31 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT O32 1 C31 CONECT C37 4 C9 C21 H371 H372 CONECT C4 3 C3 C31 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H5 1 C5 CONECT H6 1 C6 END HET 4PI 45 HETSYN 4PI (4-BENZYLPIPERIDIN-1-YL)(P-TOLYL)METHANONE HETNAM 4PI N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE FORMUL 4PI C20 H23 N1 O1 RESIDUE 4PL 19 CONECT CAA 4 CAI HAA HAAA HAAB CONECT OAB 1 CAH CONECT OAC 2 CAK HOAC CONECT CAD 3 NAF CAJ HAD CONECT CAE 4 OAG CAJ HAE HAEA CONECT NAF 2 CAD CAI CONECT OAG 2 CAE CAH CONECT CAH 3 OAB OAG CAL CONECT CAI 3 CAA NAF CAK CONECT CAJ 3 CAD CAE CAL CONECT CAK 3 OAC CAI CAL CONECT CAL 3 CAH CAJ CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE END HET 4PL 19 HETSYN 4PL 4-Pyridoxolactone HETNAM 4PL 7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one FORMUL 4PL C8 H7 N1 O3 RESIDUE 4PN 32 CONECT C8 4 C9 N7 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N7 H121 H122 CONECT N7 3 C8 C12 C4 CONECT C4 4 N7 C5 C3 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N1 H61 H62 CONECT N1 3 C6 C2 H1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C4 C2 H31 H32 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET 4PN 32 HETNAM 4PN 4-PIPERIDINO-PIPERIDINE FORMUL 4PN C10 H20 N2 RESIDUE 4PO 28 CONECT C1 4 C4 H1 H1A H1B CONECT N1 3 O1 C4 C5 CONECT O1 1 N1 CONECT C2 4 C4 H2 H2A H2B CONECT N2 3 O2 C8 C9 CONECT O2 1 N2 CONECT C3 4 C4 H3 H3A H3B CONECT C4 4 C1 N1 C2 C3 CONECT C5 3 N1 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 N2 C7 H8 CONECT C9 3 N2 C10 H9 CONECT C10 3 C6 C9 H10 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 4PO 28 HETSYN 4PO 4-POBN HETNAM 4PO alpha-(4-pyridyl-1-oxide)-N-tert-butylnitrone FORMUL 4PO C10 H14 N2 O2 RESIDUE 4PP 53 CONECT C1C 3 O2 O3 C1 CONECT O2 1 C1C CONECT O3 2 C1C HO3 CONECT N1P 2 C2P C6P CONECT C2P 3 N1P C3P H2P CONECT C3P 3 C2P C4P H3P CONECT C4P 3 C3P C5P N1 CONECT C5P 3 C4P C6P H5P CONECT C6P 3 N1P C5P H6P CONECT N1 3 C4P C4 H1N CONECT C1 4 C1C C2 C4D H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N1 C3 H41 H42 CONECT N1A 2 C1A HN1 CONECT N2A 3 C1A HN21 HN22 CONECT C1A 3 N1A N2A C5B CONECT C1D 3 C2D C6D H1D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 C1 C3D C5D CONECT C5D 3 C4D C6D H5D CONECT C6D 3 C1D C5D C3B CONECT C1B 3 C2B C6B H1B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C6D C2B C4B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C1A C4B C6B CONECT C6B 3 C1B C5B H6B CONECT HO3 1 O3 CONECT H2P 1 C2P CONECT H3P 1 C3P CONECT H5P 1 C5P CONECT H6P 1 C6P CONECT H1N 1 N1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN1 1 N1A CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H5D 1 C5D CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H6B 1 C6B END HET 4PP 53 HETNAM 4PP (2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PENTANOI HETNAM 2 4PP C ACID FORMUL 4PP C23 H24 N4 O2 RESIDUE 4PR 80 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 C19 H5 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 O1 O2 CONECT O1 1 C6 CONECT O2 2 C6 C7 CONECT C7 4 O2 C8 C10 H7 CONECT C8 4 C7 N2 H81 H82 CONECT N2 3 C8 C9 C13 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 C7 C9 C11 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 N2 O3 N3 CONECT O3 1 C13 CONECT N3 3 C13 C14 HN3 CONECT C14 3 N3 C15 C17 CONECT C15 3 C14 C16 N4 CONECT C16 4 C15 H161 H162 H163 CONECT N4 2 C15 O4 CONECT O4 2 N4 C17 CONECT C17 3 C14 O4 C18 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C5 O5 C20 H19 CONECT O5 2 C19 HO5 CONECT C20 3 C19 O6 N5 CONECT O6 1 C20 CONECT N5 3 C20 C21 HN5 CONECT C21 4 N5 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT HO5 1 O5 CONECT HN5 1 N5 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 4PR 80 HETNAM 4PR (3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4 HETNAM 2 4PR -DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1 HETNAM 3 4PR R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE FORMUL 4PR C28 H41 N5 O6 RESIDUE 4PS 50 CONECT O19 2 P20 HO19 CONECT P20 4 O19 O21 O22 O23 CONECT O21 1 P20 CONECT O22 2 P20 HO22 CONECT O23 2 P20 P24 CONECT P24 4 O23 O25 O26 O27 CONECT O25 1 P24 CONECT O26 2 P24 HO26 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S44 H43 H43A CONECT S44 2 C43 HS44 CONECT HO19 1 O19 CONECT HO22 1 O22 CONECT HO26 1 O26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HS44 1 S44 END HET 4PS 50 HETSYN 4PS N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosp HETSYN 2 4PS horyl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-be HETSYN 3 4PS ta-alaninamide HETNAM 4PS 4'-diphospho pantetheine FORMUL 4PS C11 H24 N2 O10 P2 S1 RESIDUE 4PT 79 CONECT O0F 2 C0E C0L CONECT C0E 4 O0F C0C H0E1 H0E2 CONECT C0C 4 C0E O0D C0B H0C CONECT O0D 2 C0C C0G CONECT C0B 4 C0C OP1 H0B1 H0B2 CONECT OP1 2 C0B P1 CONECT P1 4 OP1 OP3 OP2 O1 CONECT OP3 2 P1 HP3 CONECT OP2 1 P1 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 C6 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 P3 CONECT P3 4 O3 O11 O10 O12 CONECT O11 2 P3 H11 CONECT O10 2 P3 H10 CONECT O12 1 P3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 OP5 OP6 OP4 CONECT OP5 2 P4 HP5 CONECT OP6 2 P4 HP6 CONECT OP4 1 P4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 P5 CONECT P5 4 O5 OP8 OP7 OP9 CONECT OP8 2 P5 HP8 CONECT OP7 2 P5 HP7 CONECT OP9 1 P5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HB CONECT C0L 3 O0F O0M C0N CONECT O0M 1 C0L CONECT C0N 4 C0L C0P H0N1 H0N2 CONECT C0P 4 C0N C0Q H0P1 H0P2 CONECT C0Q 4 C0P H0Q1 H0Q2 H0Q3 CONECT C0G 4 O0D O0H C0I H0G CONECT O0H 2 C0G H0H CONECT C0I 4 C0G C0J H0I1 H0I2 CONECT C0J 4 C0I C0K H0J1 H0J2 CONECT C0K 4 C0J H0K1 H0K2 H0K3 CONECT H0E1 1 C0E CONECT H0E2 1 C0E CONECT H0C 1 C0C CONECT H0B1 1 C0B CONECT H0B2 1 C0B CONECT HP3 1 OP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT H11 1 O11 CONECT H10 1 O10 CONECT H4 1 C4 CONECT HP5 1 OP5 CONECT HP6 1 OP6 CONECT H5 1 C5 CONECT HP8 1 OP8 CONECT HP7 1 OP7 CONECT H6 1 C6 CONECT HB 1 O6 CONECT H0N1 1 C0N CONECT H0N2 1 C0N CONECT H0P1 1 C0P CONECT H0P2 1 C0P CONECT H0Q1 1 C0Q CONECT H0Q2 1 C0Q CONECT H0Q3 1 C0Q CONECT H0G 1 C0G CONECT H0H 1 O0H CONECT H0I1 1 C0I CONECT H0I2 1 C0I CONECT H0J1 1 C0J CONECT H0J2 1 C0J CONECT H0K1 1 C0K CONECT H0K2 1 C0K CONECT H0K3 1 C0K END HET 4PT 79 HETSYN 4PT DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE HETNAM 4PT (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(P HETNAM 2 4PT HOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-( HETNAM 3 4PT 1-HYDROXYBUTOXY)PROPYL BUTYRATE FORMUL 4PT C17 H36 O22 P4 RESIDUE 4PY 49 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 N7 H5 CONECT C6 4 C10 C2 H61 H62 CONECT C8 3 C3 C11 H8 CONECT C10 4 C6 C12 N13 H10 CONECT C15 3 C17 O14 C16 CONECT C17 3 C15 N19 H17 CONECT C20 3 C22 C18 N23 CONECT C21 3 C18 N19 H21 CONECT C22 3 C20 C24 H22 CONECT C24 3 C22 C26 C27 CONECT C26 3 C24 C25 N28 CONECT C1 3 C4 C2 C3 CONECT C2 3 C5 C6 C1 CONECT C3 3 C8 C1 N7 CONECT N7 2 C5 C3 CONECT C9 3 C4 C11 H9 CONECT C11 4 C8 C9 H111 H112 CONECT C12 4 C10 O14 H121 H122 CONECT N13 3 C10 H131 H132 CONECT O14 2 C15 C12 CONECT C16 3 C15 C18 H16 CONECT C18 3 C20 C21 C16 CONECT N19 2 C17 C21 CONECT N23 2 C20 C25 CONECT C25 4 C26 N23 H251 H252 CONECT C27 3 C24 N29 H27 CONECT N28 2 C26 N29 CONECT N29 2 C27 N28 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H16 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 END HET 4PY 49 HETNAM 4PY (2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN HETNAM 2 4PY -5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE FORMUL 4PY C22 H20 N6 O1 RESIDUE 4PZ 12 CONECT C3 3 N2 C4 H3 CONECT N2 3 C3 N1 HN2 CONECT N1 2 N2 C5 CONECT C4 3 C3 C19 C5 CONECT C19 4 C4 H19 H19A H19B CONECT C5 3 N1 C4 H5 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H5 1 C5 END HET 4PZ 12 HETNAM 4PZ 4-methyl-1H-pyrazole FORMUL 4PZ C4 H6 N2 RESIDUE 4QB 68 CONECT O37 1 C6 CONECT C6 3 O37 O35 C7 CONECT O35 2 C6 H35 CONECT C7 4 C6 C28 H71 H72 CONECT C28 4 C7 C18 N5 H28 CONECT C18 3 C28 O33 H18 CONECT O33 1 C18 CONECT N5 3 C28 C16 HN5 CONECT C16 3 N5 O34 C10 CONECT O34 1 C16 CONECT C10 4 C16 C9 C11 H10 CONECT C9 4 C10 C31 H91 H92 CONECT C31 4 C9 H311 H312 H313 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N4 H141 H142 CONECT N4 3 C14 C19 HN4 CONECT C19 3 N4 O36 C17 CONECT O36 1 C19 CONECT C17 3 C19 C20 C24 CONECT C20 3 C17 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 N3 CONECT C23 3 C22 C24 H23 CONECT C24 3 C17 C23 H24 CONECT N3 3 C22 C26 HN3 CONECT C26 3 N3 N1 C27 CONECT N1 2 C26 C30 CONECT C27 3 C26 N2 H27 CONECT N2 2 C27 C29 CONECT C29 3 N2 C25 C30 CONECT C25 3 C29 C8 H25 CONECT C8 3 C25 C32 H8 CONECT C30 3 N1 C29 C15 CONECT C15 3 C30 C32 H15 CONECT C32 3 C8 C15 H32 CONECT H35 1 O35 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H28 1 C28 CONECT H18 1 C18 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN4 1 N4 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN3 1 N3 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H32 1 C32 END HET 4QB 68 HETNAM 4QB 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HE HETNAM 2 4QB XANOYLAMINO}-4-OXO-BUTYRIC ACID FORMUL 4QB C27 H31 N5 O5 RESIDUE 4QC 65 CONECT C1 3 C2 C C6 CONECT C2 3 C1 O2 N1 CONECT C3 3 C C4 H3 CONECT C7 3 C8 C10 N3 CONECT C8 3 C7 C9 C24 CONECT C9 3 C8 C13 N2 CONECT C10 4 C7 F F1 F2 CONECT C11 4 C25 N7 H111 H112 CONECT C12 4 C24 N4 H121 H122 CONECT C13 3 C9 O1 N4 CONECT C14 3 C15 C19 N4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C19 3 C14 C18 H19 CONECT C20 4 N7 H201 H202 H203 CONECT C21 3 C22 C27 H21 CONECT C22 3 C21 C28 H22 CONECT C24 4 C8 C12 H241 H242 CONECT C27 3 C21 C17 C25 CONECT F 1 C10 CONECT F1 1 C10 CONECT F2 1 C10 CONECT O1 1 C13 CONECT N2 3 C9 N3 C5 CONECT N3 2 C7 N2 CONECT N4 3 C12 C13 C14 CONECT C 3 C1 C3 H CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C17 3 C16 C27 C18 CONECT C18 3 C19 C17 H18 CONECT C25 3 C11 C27 C29 CONECT N7 3 C11 C20 C23 CONECT C23 4 N7 H231 H232 H233 CONECT O2 1 C2 CONECT N1 3 C2 HN11 HN12 CONECT C28 3 C22 C29 H28 CONECT C29 3 C25 C28 H29 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H 1 C CONECT H4 1 C4 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H28 1 C28 CONECT H29 1 C29 END HET 4QC 65 HETNAM 4QC 3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3- HETNAM 2 4QC (TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C] HETNAM 3 4QC PYRIDIN-1-YL]BENZAMIDE FORMUL 4QC C29 H26 F3 N5 O2 RESIDUE 4QE 48 CONECT CAU 4 CAV CAT H1 H2 CONECT CAV 4 CAU CAW H3 H4 CONECT CAW 4 CAV CAX H5 H6 CONECT CAX 4 CAW CAY H7 H8 CONECT CAY 4 CAX CAT H9 H10 CONECT CAT 4 CAU CAY CAS H11 CONECT CAS 4 CAT O6 H12 H13 CONECT O6 2 CAS C6 CONECT C6 3 O6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H14 H15 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 C8 H16 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N4 N7 CAJ CONECT CAJ 3 C8 CAK CAO CONECT CAK 3 CAJ CAL H18 CONECT CAL 3 CAK CAM H19 CONECT CAM 3 CAL CAN H20 CONECT CAN 3 CAM CAO H21 CONECT CAO 3 CAJ CAN CAP CONECT CAP 4 CAO H22 H23 H24 CONECT H1 1 CAU CONECT H2 1 CAU CONECT H3 1 CAV CONECT H4 1 CAV CONECT H5 1 CAW CONECT H6 1 CAW CONECT H7 1 CAX CONECT H8 1 CAX CONECT H9 1 CAY CONECT H10 1 CAY CONECT H11 1 CAT CONECT H12 1 CAS CONECT H13 1 CAS CONECT H14 1 N2 CONECT H15 1 N2 CONECT H16 1 N4 CONECT H18 1 CAK CONECT H19 1 CAL CONECT H20 1 CAM CONECT H21 1 CAN CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAP END HET 4QE 48 HETNAM 4QE 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-ami HETNAM 2 4QE ne FORMUL 4QE C19 H23 N5 O1 RESIDUE 4QS 83 CONECT CAB 4 OAW HAB1 HAB2 HAB3 CONECT OAW 2 CAB CBL CONECT CBL 4 OAW CAQ CBO HBL CONECT CAQ 3 CBL CAO HAQ CONECT CAO 3 CAQ CAP HAO CONECT CAP 3 CAO CBA HAP1 CONECT CBA 3 CAP CAD CBC CONECT CAD 4 CBA HAD1 HAD2 HAD3 CONECT CBC 3 CBA OAK NAU CONECT OAK 1 CBC CONECT NAU 3 CBC CBF HAU CONECT CBF 3 NAU CBI CBD CONECT CBI 3 CBF OAM CBE CONECT OAM 1 CBI CONECT CBD 3 CBF CAF CBH CONECT CAF 4 CBD HAF1 HAF2 HAF3 CONECT CBH 3 CBD OAL CBG CONECT OAL 1 CBH CONECT CBG 3 CBH OAV CBE CONECT OAV 2 CBG CAA CONECT CAA 4 OAV HAA1 HAA2 HAA3 CONECT CBE 3 CBI CBG CAS CONECT CAS 4 CBE CBJ HAS1 HAS2 CONECT CBJ 4 CAS CAG CAT HBJ CONECT CAG 4 CBJ HAG1 HAG2 HAG3 CONECT CAT 4 CBJ CBM HAT1 HAT2 CONECT CBM 4 CAT OAX CBN HBM CONECT OAX 2 CBM CAC CONECT CAC 4 OAX HAC1 HAC2 HAC3 CONECT CBN 4 CBM OAN CBK HBN CONECT OAN 2 CBN HAN CONECT CBK 4 CBN CAH CAR HBK CONECT CAH 4 CBK HAH1 HAH2 HAH3 CONECT CAR 3 CBK CBB HAR1 CONECT CBB 3 CAR CAE CBO CONECT CAE 4 CBB HAE1 HAE2 HAE3 CONECT CBO 4 CBL CBB OAY HBO CONECT OAY 2 CBO CAZ CONECT CAZ 3 OAY OAJ NAI CONECT OAJ 1 CAZ CONECT NAI 3 CAZ HAI1 HAI2 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBL 1 CBL CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAP1 1 CAP CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAU 1 NAU CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBJ 1 CBJ CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAN 1 OAN CONECT HBK 1 CBK CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAR1 1 CAR CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HBO 1 CBO CONECT HAI1 1 NAI CONECT HAI2 1 NAI END HET 4QS 83 HETNAM 4QS [(3R,5S,6R,7R,10R,11S,12E)-5,11,21-trimethoxy-3,7,9,15, HETNAM 2 4QS 19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)- HETNAM 3 4QS 17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10 HETNAM 4 4QS -yl] carbamate FORMUL 4QS C30 H42 N2 O9 RESIDUE 4R8 57 CONECT C22 4 C21 H221 H222 H223 CONECT C21 4 C22 C20 H211 H212 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 4 C19 C17 H181 H182 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 H8 HOT CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 3 C5 O3 C3 CONECT O3 1 C4 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2 1 O2 CONECT HOT 1 C8 END HET 4R8 57 HETSYN 4R8 4-OXODOCOSAHEXAENOIC ACID HETNAM 4R8 (6E,10Z,13Z,16Z,19Z)-4-oxodocosa-6,10,13,16,19-pentaeno HETNAM 2 4R8 ic acid FORMUL 4R8 C22 H32 O3 RESIDUE 4RB 42 CONECT C1G 3 C1E C1S H1G CONECT C1E 3 C1G C1R H1E CONECT C1R 3 C1E C1Q C1F CONECT C1Q 3 C1R O1D O1B CONECT O1D 2 C1Q H18 CONECT O1B 1 C1Q CONECT C1F 3 C1R C1H H1F CONECT C1H 3 C1F C1S H1H CONECT C1S 3 C1G C1H C1U CONECT C1U 3 C1S C1K N1X CONECT C1K 3 C1U N1N H1K CONECT N1N 2 C1K C1V CONECT C1V 3 N1N C1J N1X CONECT C1J 3 C1V C1I H1J CONECT C1I 3 C1J C1T H1I CONECT N1X 3 C1U C1V N1O CONECT N1O 2 N1X C1T CONECT C1T 3 C1I N1O N1P CONECT N1P 3 C1T C1W HN1P CONECT C1W 4 N1P C1L C1M H1W CONECT C1L 4 C1W C1A H1L H1LA CONECT C1A 4 C1L H1A H1AA H1AB CONECT C1M 4 C1W O1C H1M H1MA CONECT O1C 2 C1M HO1C CONECT H1G 1 C1G CONECT H1E 1 C1E CONECT H1F 1 C1F CONECT H1H 1 C1H CONECT H1K 1 C1K CONECT H1J 1 C1J CONECT H1I 1 C1I CONECT HN1P 1 N1P CONECT H1W 1 C1W CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT HO1C 1 O1C CONECT H18 1 O1D END HET 4RB 42 HETNAM 4RB 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b HETNAM 2 4RB ]pyridazin-3-yl)benzoic acid FORMUL 4RB C17 H18 N4 O3 RESIDUE 4RG 29 CONECT CAA 3 CAB OAH OAI CONECT CAB 3 CAA CAC CAG CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE CAJ CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAB CAF HAG CONECT OAH 2 CAA HOAH CONECT OAI 1 CAA CONECT CAJ 4 CAD OAK HAJ HAJA CONECT OAK 2 CAJ CAL CONECT CAL 3 OAK CAM CAQ CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAL CAP HAQ CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HOAH 1 OAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ END HET 4RG 29 HETNAM 4RG 3-(phenoxymethyl)benzoic acid FORMUL 4RG C14 H12 O3 RESIDUE 4RR 41 CONECT O3 1 C2 CONECT C2 3 O3 C1 N4 CONECT C1 4 C2 C6 H11A H12 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C1 C5 C7 H6 CONECT C7 3 C6 C8 C20 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C16 O10 CONECT C16 3 C9 C19 O17 CONECT C19 3 C16 C20 H19 CONECT C20 3 C7 C19 H20 CONECT O17 2 C16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 C15 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C11 C14 H151 H152 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H6 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN4 1 N4 CONECT H11A 1 C1 CONECT H12 1 C1 END HET 4RR 41 HETSYN 4RR (R)-ROLIPRAM HETNAM 4RR (4R)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2 HETNAM 2 4RR -ONE FORMUL 4RR C16 H21 N1 O3 RESIDUE 4S0 172 CONECT OBC 2 CBD CN1 CONECT CBD 4 OBC CBE HBD1 HBD2 CONECT CN1 4 OBC CL1 HZN1 HZN2 CONECT CL1 3 CN1 CM1 NK1 CONECT CM1 3 CL1 NI1 HZM CONECT NK1 2 CL1 NJ1 CONECT NJ1 2 NK1 NI1 CONECT NI1 3 CM1 NJ1 CB1 CONECT CB1 4 NI1 CA1 OC1 HZB CONECT CA1 4 CB1 OH1 CZ1 HZA CONECT OH1 2 CA1 HZH CONECT CZ1 4 CA1 OG1 CY1 HYZ CONECT OG1 2 CZ1 HZG CONECT OC1 2 CB1 CD1 CONECT CD1 4 OC1 CE1 CY1 HZZ CONECT CE1 4 CD1 OF1 HZE1 HZE2 CONECT OF1 2 CE1 HZF CONECT CY1 4 CZ1 CD1 OS1 HYY CONECT OS1 2 CY1 CR1 CONECT CR1 4 OS1 OM1 CQ1 HYR CONECT OM1 2 CR1 CN2 CONECT CN2 4 OM1 CT1 CO1 HYN CONECT CT1 4 CN2 OU1 HYT1 HYT2 CONECT OU1 2 CT1 HYU CONECT CO1 4 CN2 OV1 CP1 HYO CONECT OV1 2 CO1 HYV CONECT CP1 4 CO1 OW1 CQ1 HYP CONECT OW1 2 CP1 HYW CONECT CQ1 4 CR1 CP1 OX1 HYQ CONECT OX1 2 CQ1 HYX CONECT CBE 4 CBD CBH NBF CBG CONECT CBH 4 CBE OBJ HBH1 HBH2 CONECT OBJ 2 CBH CDN CONECT CDN 4 OBJ CDL HDN1 HDN2 CONECT CDL 3 CDN CDM NDK CONECT CDM 3 CDL NDI HDM CONECT NDK 2 CDL NDJ CONECT NDJ 2 NDK NDI CONECT NDI 3 CDM NDJ CDB CONECT CDB 4 NDI CDA ODC HDB CONECT CDA 4 CDB ODH CCZ HDA CONECT ODH 2 CDA HDH CONECT CCZ 4 CDA ODG CCY HCZ CONECT ODG 2 CCZ HDG CONECT ODC 2 CDB CDD CONECT CDD 4 ODC CDE CCY HDD CONECT CDE 4 CDD ODF HDE1 HDE2 CONECT ODF 2 CDE HDF CONECT CCY 4 CCZ CDD OCS HCY CONECT OCS 2 CCY CCR CONECT CCR 4 OCS OCM CCQ HCR CONECT OCM 2 CCR CCN CONECT CCN 4 OCM CCT CCO HCN CONECT CCT 4 CCN OCU HCT1 HCT2 CONECT OCU 2 CCT HCU CONECT CCO 4 CCN OCV CCP HCO CONECT OCV 2 CCO HCV CONECT CCP 4 CCO OCW CCQ HCP CONECT OCW 2 CCP HCW CONECT CCQ 4 CCR CCP OCX HCQ CONECT OCX 2 CCQ HCX CONECT NBF 3 CBE HBF1 HBF2 CONECT CBG 4 CBE OBI HBG1 HBG2 CONECT OBI 2 CBG CCL CONECT CCL 4 OBI CCJ HCL1 HCL2 CONECT CCJ 3 CCL CCK NCI CONECT CCK 3 CCJ NCG HCK CONECT NCI 2 CCJ NCH CONECT NCH 2 NCI NCG CONECT NCG 3 CCK NCH CBZ CONECT CBZ 4 NCG CBY OCA HBZ CONECT CBY 4 CBZ OCF CBX HBY CONECT OCF 2 CBY HCF CONECT CBX 4 CBY OCE CBW HBX CONECT OCE 2 CBX HCE CONECT OCA 2 CBZ CCB CONECT CCB 4 OCA CCC CBW HCB CONECT CCC 4 CCB OCD HCC1 HCC2 CONECT OCD 2 CCC HCD CONECT CBW 4 CBX CCB OBQ HBW CONECT OBQ 2 CBW CBP CONECT CBP 4 OBQ OBK CBO HBP CONECT OBK 2 CBP CBL CONECT CBL 4 OBK CBR CBM HBL CONECT CBR 4 CBL OBS HBR1 HBR2 CONECT OBS 2 CBR HBS CONECT CBM 4 CBL OBT CBN HBM CONECT OBT 2 CBM HBT CONECT CBN 4 CBM OBU CBO HBN CONECT OBU 2 CBN HBU CONECT CBO 4 CBP CBN OBV HBO CONECT OBV 2 CBO HBV CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBF1 1 NBF CONECT HBF2 1 NBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HDN1 1 CDN CONECT HDN2 1 CDN CONECT HDM 1 CDM CONECT HDB 1 CDB CONECT HDA 1 CDA CONECT HDH 1 ODH CONECT HCZ 1 CCZ CONECT HDG 1 ODG CONECT HCY 1 CCY CONECT HDD 1 CDD CONECT HDE1 1 CDE CONECT HDE2 1 CDE CONECT HDF 1 ODF CONECT HCR 1 CCR CONECT HCQ 1 CCQ CONECT HCN 1 CCN CONECT HCT1 1 CCT CONECT HCT2 1 CCT CONECT HCO 1 CCO CONECT HCU 1 OCU CONECT HCV 1 OCV CONECT HCP 1 CCP CONECT HCW 1 OCW CONECT HCX 1 OCX CONECT HCL1 1 CCL CONECT HCL2 1 CCL CONECT HCK 1 CCK CONECT HBZ 1 CBZ CONECT HBY 1 CBY CONECT HCF 1 OCF CONECT HBX 1 CBX CONECT HCE 1 OCE CONECT HBW 1 CBW CONECT HCB 1 CCB CONECT HCC1 1 CCC CONECT HCC2 1 CCC CONECT HCD 1 OCD CONECT HBP 1 CBP CONECT HBO 1 CBO CONECT HBL 1 CBL CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBM 1 CBM CONECT HBS 1 OBS CONECT HBT 1 OBT CONECT HBN 1 CBN CONECT HBU 1 OBU CONECT HZN1 1 CN1 CONECT HZN2 1 CN1 CONECT HZM 1 CM1 CONECT HZB 1 CB1 CONECT HZA 1 CA1 CONECT HZH 1 OH1 CONECT HYZ 1 CZ1 CONECT HZG 1 OG1 CONECT HYY 1 CY1 CONECT HZZ 1 CD1 CONECT HZE1 1 CE1 CONECT HZE2 1 CE1 CONECT HZF 1 OF1 CONECT HYR 1 CR1 CONECT HYQ 1 CQ1 CONECT HYN 1 CN2 CONECT HYT1 1 CT1 CONECT HYT2 1 CT1 CONECT HYO 1 CO1 CONECT HYU 1 OU1 CONECT HYV 1 OV1 CONECT HYP 1 CP1 CONECT HYW 1 OW1 CONECT HYX 1 OX1 CONECT HBV 1 OBV END HET 4S0 172 HETNAM 4S0 DENDRON D2-1 FORMUL 4S0 C49 H80 N10 O33 RESIDUE 4SB 41 CONECT C 4 N C16 H HA CONECT N 3 C HN HNA CONECT O 2 C08 HO CONECT BR 1 C09 CONECT C01 3 C02 C06 C10 CONECT N01 2 C02 N02 CONECT O01 1 C03 CONECT C02 3 C01 N01 H02 CONECT N02 3 N01 C03 HN02 CONECT C03 3 O01 N02 C04 CONECT C04 4 C03 C05 C16 H04 CONECT C05 3 C04 C11 C15 CONECT C06 3 C01 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 O C07 C09 CONECT C09 3 BR C08 C10 CONECT C10 3 C01 C09 H10 CONECT C11 3 C05 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C05 C14 H15 CONECT C16 4 C C04 H16 H16A CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT H02 1 C02 CONECT HN02 1 N02 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 END HET 4SB 41 HETNAM 4SB (2R)-4-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylid HETNAM 2 4SB ene]-2-phenylbutanehydrazide FORMUL 4SB C17 H18 Br1 N3 O2 RESIDUE 4SC 36 CONECT P 3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' S4' C3' H4' CONECT S4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 S4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 4 C4 C6 C5M H5 CONECT C6 4 N1 C5 H61 H62 CONECT C5M 4 C5 H71 H72 H73 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M END HET 4SC 36 HETNAM 4SC 4'-THIO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE GROUP FORMUL 4SC C10 H16 N3 O5 P1 S1 RESIDUE 4SH 56 CONECT C8 3 O2 C9 N3 CONECT O2 1 C8 CONECT C9 4 C8 N4 H9 H9A CONECT N4 3 C9 C14 C17 CONECT O3 2 C15 C16 CONECT C14 4 N4 C15 H14 H14A CONECT C17 4 N4 C16 H17 H17A CONECT C15 4 O3 C14 H15 H15A CONECT C16 4 O3 C17 H16 H16A CONECT C1 3 C2 C5 C7 CONECT O1 1 C2 CONECT S1 2 C6 C7 CONECT C2 3 C1 O1 N2 CONECT N3 3 C8 C7 HN3 CONECT C5 3 C1 C6 C10 CONECT C6 3 S1 C5 C13 CONECT C7 3 C1 S1 N3 CONECT C10 4 C5 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C6 C12 H13 H13A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 3 C3 C22 C18 CONECT C22 3 C4 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C4 C19 H18 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 END HET 4SH 56 HETNAM 4SH N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrah HETNAM 2 4SH ydro-1-benzothiophene-3-carboxamide FORMUL 4SH C22 H27 N3 O3 S1 RESIDUE 4SM 5 CONECT S1 1 MO1 CONECT MO1 4 S1 S2 S3 S4 CONECT S2 1 MO1 CONECT S3 1 MO1 CONECT S4 1 MO1 END HET 4SM 5 HETNAM 4SM TETRATHIOMOLYBDATE FORMUL 4SM Mo1 S4 2- RESIDUE 4SO 20 CONECT OAA 1 SAF CONECT OAB 1 CAH CONECT CAC 3 CAD CAI HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD SAF CAK CONECT SAF 4 OAA CAE NAG OAL CONECT NAG 3 SAF HNAG HNAA CONECT CAH 3 OAB CAI OAM CONECT CAI 3 CAC CAH CAJ CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAE CAJ HAK CONECT OAL 1 SAF CONECT OAM 2 CAH HOAM CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HNAG 1 NAG CONECT HNAA 1 NAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HOAM 1 OAM END HET 4SO 20 HETNAM 4SO 4-sulfamoylbenzoic acid FORMUL 4SO C7 H7 N1 O4 S1 RESIDUE 4SP 50 CONECT C2 3 N1 N3 N2 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 S23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N26 3 S23 H261 H262 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C8 C5 CONECT N9 3 C8 C4 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT S23 4 C20 N26 O24 O25 CONECT O24 1 S23 CONECT O25 1 S23 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H9 1 N9 CONECT H2 1 N2 CONECT H18 1 C18 END HET 4SP 50 HETNAM 4SP O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE FORMUL 4SP C18 H22 N6 O3 S1 RESIDUE 4SR 41 CONECT O15 1 C14 CONECT C14 3 O15 C16 N13 CONECT C16 4 C14 C11 H161 H162 CONECT C11 4 C16 C12 C10 H11 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C14 C12 H13 CONECT C10 3 C11 C17 C9 CONECT C17 3 C10 C18 H17 CONECT C18 3 C17 C1 H18 CONECT C1 3 C18 O19 C2 CONECT O19 2 C1 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C2 3 C1 C9 O3 CONECT C9 3 C10 C2 H9 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 C8 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C4 C7 H81 H82 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET 4SR 41 HETSYN 4SR (S)-ROLIPRAM HETNAM 4SR (4S)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2 HETNAM 2 4SR -ONE FORMUL 4SR C16 H21 N1 O3 RESIDUE 4ST 65 CONECT CAB 4 OAQ HAB1 HAB2 HAB3 CONECT OAQ 2 CAB CBF CONECT CBF 4 OAQ CBD CBI HBF CONECT CBD 4 CBF NAO CAN HBD CONECT NAO 3 CBD CAA HNO CONECT CAA 4 NAO HAA1 HAA2 HAA3 CONECT CAN 4 CBD CBE HAN1 HAN2 CONECT CBE 4 CAN OAR NBG HBE CONECT OAR 2 CBE CBI CONECT CBI 4 CBF OAR CAC NBH CONECT CAC 4 CBI HAC1 HAC2 HAC3 CONECT NBH 3 CBI CAY CBC CONECT CAY 3 NBH CAH CAX CONECT CAH 3 CAY CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAX HAG CONECT CAX 3 CAY CAG CBA CONECT CBA 3 CAX CBC CAU CONECT CBC 3 NBH CBA CBB CONECT CBB 3 CBC NBG CAZ CONECT NBG 3 CBE CBB CAV CONECT CAV 3 NBG CAL CAT CONECT CAL 4 CAV CAJ HAL1 HAL2 CONECT CAJ 4 CAL CAI HAJ1 HAJ2 CONECT CAI 4 CAJ CAK HAI1 HAI2 CONECT CAK 4 CAI CAT HAK1 HAK2 CONECT CAT 3 CAV CAK CAZ CONECT CAZ 3 CBB CAT CAW CONECT CAW 3 CAZ CAU CAS CONECT CAU 3 CBA CAW CAM CONECT CAM 4 CAU NAP HAM1 HAM2 CONECT NAP 3 CAM CAS HAP CONECT CAS 3 CAW NAP OAD CONECT OAD 1 CAS CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBF 1 CBF CONECT HBD 1 CBD CONECT HNO 1 NAO CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HBE 1 CBE CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAP 1 NAP END HET 4ST 65 HETSYN 4ST AFN941 HETNAM 4ST 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE FORMUL 4ST C28 H30 N4 O3 RESIDUE 4SU 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 S4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT S4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 4SU 34 HETNAM 4SU 4-THIOURIDINE-5'-MONOPHOSPHATE FORMUL 4SU C9 H13 N2 O8 P1 S1 RESIDUE 4T9 42 CONECT C3 4 O1 H31C H32C H33C CONECT O1 2 C3 C2 CONECT C2 3 O1 C4 C1 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C17 N CONECT C17 3 C6 C1 H17 CONECT C1 3 C2 C17 O CONECT O 2 C1 C CONECT C 4 O HC1 HC2 HC3 CONECT N 3 C6 C7 H CONECT C7 3 N C16 N1 CONECT C16 3 C7 C10 H16 CONECT C10 3 C16 N2 C9 CONECT N2 3 C10 C11 H2 CONECT C11 3 N2 C15 C12 CONECT C15 3 C11 C9 H15 CONECT C9 3 C10 C15 C8 CONECT C8 3 C9 N1 H8 CONECT N1 2 C7 C8 CONECT C12 3 C11 C14 C13 CONECT C14 3 C12 N4 H14 CONECT N4 3 C14 N3 HA CONECT N3 2 N4 C13 CONECT C13 3 C12 N3 H13 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H17 1 C17 CONECT H 1 N CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H16 1 C16 CONECT H2 1 N2 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HA 1 N4 END HET 4T9 42 HETNAM 4T9 N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[ HETNAM 2 4T9 3,2-c]pyridin-6-amine FORMUL 4T9 C18 H17 N5 O2 RESIDUE 4TA 76 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C5 3 C5M C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 3 C6 C1B C2 CONECT C1B 4 N1 C2B O4' H1B CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B H1 CONECT C4B 4 C3B C5B O4' H4B CONECT C5B 4 C4B O5' H5'1 H5'2 CONECT O5' 2 C5B PD CONECT PD 4 O5' O2D O1D OCD CONECT O2D 1 PD CONECT O1D 1 PD CONECT OCD 2 PD PC CONECT PC 4 OCD O1C O2C OBC CONECT O1C 1 PC CONECT O2C 1 PC CONECT OBC 2 PC PB CONECT PB 4 OBC O2B O1B OAB CONECT O2B 1 PB CONECT O1B 1 PB CONECT OAB 2 PB PA CONECT PA 4 OAB O1A O2A OA CONECT O1A 1 PA CONECT O2A 1 PA CONECT OA 2 PA C5' CONECT C5' 4 OA C4' H5B H5D CONECT C4' 4 C5' O1' C3' H4' CONECT O1' 2 C4' C1' CONECT C1' 4 O1' C2' N9A H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A H6A1 H6A2 CONECT O4' 2 C1B C4B CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1B 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H3B 1 C3B CONECT H1 1 O3B CONECT H4B 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H5B 1 C5' CONECT H5D 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT HN3 1 N3 END HET 4TA 76 HETNAM 4TA P1-(5'-ADENOSYL)P4-(5'-(2'-DEOXY-THYMIDYL))TETRAPHOSPHA HETNAM 2 4TA TE FORMUL 4TA C20 H25 N7 O20 P4 4- RESIDUE 4TB 21 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT C6 4 C2 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O1 O2 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO1 1 O1 END HET 4TB 21 HETNAM 4TB 4-(2-THIENYL)BUTYRIC ACID FORMUL 4TB C8 H10 O2 S1 RESIDUE 4TC 80 CONECT O1G 2 PG H1G CONECT PG 4 O1G O3G O3P C3B CONECT O3G 1 PG CONECT O3P 2 PG P CONECT P 4 O3P O5U O2P O1P CONECT O5U 2 P C5U CONECT C5U 4 O5U C4U H5U1 H5U2 CONECT C4U 4 C5U O4U C3U H4U CONECT O4U 2 C4U C1U CONECT C1U 4 O4U N1V C2U H1U CONECT N1V 3 C1U C2V C6V CONECT C2V 3 N1V O2V N3V CONECT O2V 1 C2V CONECT N3V 3 C2V C4V H3V CONECT C4V 3 N3V O4V C5V CONECT O4V 1 C4V CONECT C5V 3 C4V C6V H5V CONECT C6V 3 N1V C5V H6V CONECT C2U 4 C1U O2U C3U H2U CONECT O2U 2 C2U HA CONECT C3U 4 C4U C2U O3U H3U CONECT O3U 2 C3U HB CONECT O2P 1 P CONECT O1P 2 P H1P CONECT C3B 4 PG PB H3B1 H3B2 CONECT PB 4 C3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3A 2 PB PA CONECT PA 4 O3A O2A O1A O5' CONECT O2A 1 PA CONECT O1A 2 PA H1A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HC CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HD CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H5U1 1 C5U CONECT H5U2 1 C5U CONECT H4U 1 C4U CONECT H3U 1 C3U CONECT H1U 1 C1U CONECT H2U 1 C2U CONECT H6V 1 C6V CONECT H3V 1 N3V CONECT H5V 1 C5V CONECT HA 1 O2U CONECT HB 1 O3U CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HC 1 O3' CONECT H2' 1 C2' CONECT HD 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT H1P 1 O1P CONECT H1A 1 O1A CONECT H2B 1 O2B CONECT H1G 1 O1G END HET 4TC 80 HETNAM 4TC P1-(5'-ADENOSINE)P4-(5'-URIDINE)-BETA,GAMMA-METHYLENE T HETNAM 2 4TC ETRAPHOSPHATE FORMUL 4TC C20 H29 N7 O20 P4 RESIDUE 4TD 61 CONECT C1 4 C2 C8 C14 C20 CONECT C2 4 C1 O3 H1 H2 CONECT C4 4 C5 O3 H3 H4 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 H6 H7 H8 CONECT C8 4 C1 O9 H9 H10 CONECT C10 4 C11 O9 H11 H12 CONECT C11 4 C10 C12 O13 H13 CONECT C12 4 C11 H14 H15 H16 CONECT C14 4 C1 O15 H17 H18 CONECT C16 4 C17 O15 H19 H20 CONECT C17 4 C16 C18 O19 H21 CONECT C18 4 C17 H22 H23 H24 CONECT C20 4 C1 O21 H25 H26 CONECT C22 4 C23 O21 H27 H28 CONECT C23 4 C22 C24 O25 H29 CONECT C24 4 C23 H30 H31 H32 CONECT O25 2 C23 H33 CONECT O21 2 C20 C22 CONECT O15 2 C14 C16 CONECT O19 2 C17 H34 CONECT O9 2 C8 C10 CONECT O13 2 C11 H35 CONECT O3 2 C2 C4 CONECT O7 2 C5 H36 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C24 CONECT H31 1 C24 CONECT H32 1 C24 CONECT H33 1 O25 CONECT H34 1 O19 CONECT H35 1 O13 CONECT H36 1 O7 END HET 4TD 61 HETSYN 4TD tetraerythritol propoxylate HETNAM 4TD (2S)-1-[3-[(2S)-2-oxidanylpropoxy]-2-[[(2S)-2-oxidanylp HETNAM 2 4TD ropoxy]methyl]-2-[[(2R)-2-oxidanylpropoxy]methyl]propox HETNAM 3 4TD y]propan-2-ol FORMUL 4TD C17 H36 O8 RESIDUE 4TG 64 CONECT C4 3 C5 O4 N3 CONECT C5 3 C4 C6 C5M CONECT O4 1 C4 CONECT C6 3 C5 N1 H1 CONECT N1 3 C6 C1' C2 CONECT N3 3 C4 C2 H2 CONECT O2B 2 PB H3 CONECT PB 4 O2B O1B O3B O3A CONECT O1B 1 PB CONECT O3B 2 PB C1Q CONECT C1Q 4 O3B O5Q C2Q H4 CONECT O5Q 2 C1Q C5Q CONECT C5Q 4 O5Q C6Q C4Q H5 CONECT C6Q 4 C5Q H6 H7 H8 CONECT C4Q 4 C5Q N4Q C3Q H9 CONECT N4Q 3 C4Q C H10 CONECT C 3 N4Q O H11 CONECT O 1 C CONECT C3Q 4 C4Q O3Q C2Q H12 CONECT O3Q 2 C3Q H13 CONECT C2Q 4 C1Q C3Q O2Q H14 CONECT O2Q 2 C2Q H15 CONECT O3A 2 PB PA CONECT PA 4 O3A O2A O1A O5' CONECT O2A 1 PA CONECT O1A 2 PA H16 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H17 H18 CONECT C4' 4 C5' O4' C3' H19 CONECT O4' 2 C4' C1' CONECT C1' 4 N1 O4' C2' H20 CONECT C2' 4 C1' C3' H21 H22 CONECT C3' 4 C4' C2' O3' H23 CONECT O3' 2 C3' H24 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C5M 4 C5 H25 H26 H27 CONECT H1 1 C6 CONECT H2 1 N3 CONECT H3 1 O2B CONECT H4 1 C1Q CONECT H5 1 C5Q CONECT H6 1 C6Q CONECT H7 1 C6Q CONECT H8 1 C6Q CONECT H9 1 C4Q CONECT H10 1 N4Q CONECT H11 1 C CONECT H12 1 C3Q CONECT H13 1 O3Q CONECT H14 1 C2Q CONECT H15 1 O2Q CONECT H16 1 O1A CONECT H17 1 C5' CONECT H18 1 C5' CONECT H19 1 C4' CONECT H20 1 C1' CONECT H21 1 C2' CONECT H22 1 C2' CONECT H23 1 C3' CONECT H24 1 O3' CONECT H25 1 C5M CONECT H26 1 C5M CONECT H27 1 C5M END HET 4TG 64 HETNAM 4TG dTDP-4,6-dideoxy-4-formamido-glucose FORMUL 4TG C17 H27 N3 O15 P2 RESIDUE 4TN 59 CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAP 4 CAA OAS HAP1 HAP2 CONECT OAS 2 CAP CAW CONECT CAW 3 OAS CAN CAY CONECT CAN 3 CAW CAZ HAN CONECT CAZ 3 CAN CBB CBA CONECT CBB 4 CAZ CAB CAC CAQ CONECT CAB 4 CBB HAB1 HAB2 HAB3 CONECT CAC 4 CBB HAC1 HAC2 HAC3 CONECT CAQ 4 CBB CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CBC HAR1 HAR2 CONECT CBC 4 CAR CAD CAE CBA CONECT CAD 4 CBC HAD1 HAD2 HAD3 CONECT CAE 4 CBC HAE1 HAE2 HAE3 CONECT CBA 3 CAZ CBC CAO CONECT CAO 3 CBA CAY HAO CONECT CAY 3 CAW CAO CAX CONECT CAX 3 CAY CAM CAV CONECT CAM 3 CAX CAU HAM CONECT CAV 3 CAX OAH CAL CONECT OAH 2 CAV HAH CONECT CAL 3 CAV CAK HAL CONECT CAK 3 CAL CAU HAK CONECT CAU 3 CAM CAK CAJ CONECT CAJ 3 CAU CAI HAJ CONECT CAI 3 CAJ CAT HAI CONECT CAT 3 CAI OAG OAF CONECT OAG 2 CAT HAG CONECT OAF 1 CAT CONECT HAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAH 1 OAH CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE END HET 4TN 59 HETNAM 4TN (2E)-3-[3-(3-ETHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHY HETNAM 2 4TN DRONAPHTHALEN-2-YL)-4-HYDROXYPHENYL]ACRYLIC ACID FORMUL 4TN C25 H30 O4 RESIDUE 4TP 23 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB OP4 HG21 HG22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OP4 2 CG2 P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HXT 1 OXT CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 4TP 23 HETNAM 4TP 4-HYDROXY-L-THREONINE-5-MONOPHOSPHATE FORMUL 4TP C4 H10 N1 O7 P1 RESIDUE 4TR 40 CONECT S1 4 O1 O2 O3 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 C1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 O3 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 BR CONECT C7 4 C4 N3 H71 H72 CONECT C8 2 N2 C9 CONECT N2 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N3 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N3 3 C7 C12 N6 CONECT N4 2 N5 C15 CONECT N5 2 N4 C17 CONECT C17 3 N5 N6 H17 CONECT N6 3 N3 C17 C15 CONECT C15 3 N4 N6 H15 CONECT BR 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H15 1 C15 END HET 4TR 40 HETSYN 4TR 4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4 HETSYN 2 4TR H-[1,2,4]-TRIAZOLE HETNAM 4TR 2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO HETNAM 2 4TR ]METHYL}PHENYL SULFAMATE FORMUL 4TR C16 H13 Br1 N6 O3 S1 RESIDUE 4TT 30 CONECT C5 3 C10 C9 C2 CONECT C6 4 C2 C11 H6 H6A CONECT C7 3 C13 C3 C12 CONECT C10 3 C5 C16 H10 CONECT C13 3 C7 N14 H13 CONECT C15 3 C17 C9 H15 CONECT C17 3 C15 C16 H17 CONECT N4 3 C9 C1 HN4 CONECT C9 3 C5 C15 N4 CONECT C16 3 C10 C17 H16 CONECT C1 3 N4 C3 C2 CONECT C3 3 C7 C1 N8 CONECT N8 3 C3 N14 HN8 CONECT N14 2 C13 N8 CONECT C2 3 C5 C6 C1 CONECT C11 4 C6 C12 H11 H11A CONECT C12 4 C7 C11 H12 H12A CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT H16 1 C16 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 END HET 4TT 30 HETNAM 4TT 4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1, HETNAM 2 4TT 2-b]indole FORMUL 4TT C14 H13 N3 RESIDUE 4TZ 40 CONECT S2 4 O1 O2 O3 N1 CONECT O1 1 S2 CONECT O2 1 S2 CONECT O3 2 S2 C14 CONECT N1 3 S2 HN11 HN12 CONECT N2 3 N3 C3 C10 CONECT N3 3 N2 C1 C2 CONECT N4 2 N5 C1 CONECT N5 2 N4 C2 CONECT N6 1 C9 CONECT C1 3 N3 N4 H1 CONECT C2 3 N3 N5 H2 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 2 N6 C6 CONECT C10 4 N2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 O3 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET 4TZ 40 HETSYN 4TZ 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4 HETSYN 2 4TZ ]-TRIAZOLE HETNAM 4TZ 4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL} HETNAM 2 4TZ PHENYL SULFAMATE FORMUL 4TZ C16 H14 N6 O3 S1 RESIDUE 4U7 31 CONECT B1 4 O2 O3 O4 C6 CONECT C1 4 N1 C2 C3 C9 CONECT F1 1 C9 CONECT N1 3 C1 H1N1 H2N1 CONECT O1 2 C2 H151 CONECT C2 3 C1 O1 O5 CONECT F2 1 C9 CONECT O2 2 B1 HO2 CONECT C3 4 C1 C4 H13 H23 CONECT O3 2 B1 HO3 CONECT C4 4 C3 C5 H14 H24 CONECT O4 2 B1 HO4 CONECT C5 4 C4 C6 H15 H25 CONECT O5 1 C2 CONECT C6 4 B1 C5 H16 H26 CONECT C9 4 C1 F1 F2 H9 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT HO2 1 O2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT HO3 1 O3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT HO4 1 O4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H9 1 C9 CONECT H151 1 O1 END HET 4U7 31 HETNAM 4U7 [(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)b HETNAM 2 4U7 orate(1-) FORMUL 4U7 C7 H15 B1 F2 N1 O5 1- RESIDUE 4UB 31 CONECT C1 3 C2 CAO H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CAO H5 CONECT C8 3 N9 C13 H8 CONECT N9 2 C8 N10 CONECT N10 3 N9 C12 H10 CONECT C12 3 N10 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 C15 N23 CONECT C15 3 C14 NAT H15 CONECT C17 3 N18 NAT C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 CAO NAT CONECT CAO 3 C1 C5 C20 CONECT NAT 3 C15 C17 C20 CONECT C22 3 C17 N23 H22 CONECT N23 2 C14 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H19 1 C19 END HET 4UB 31 HETNAM 4UB 3-PHENYL-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE FORMUL 4UB C15 H11 N5 RESIDUE 4UN 53 CONECT O16 1 S13 CONECT S13 4 O16 O14 O15 N8 CONECT O14 1 S13 CONECT O15 2 S13 H15 CONECT N8 3 S13 C4 HN8 CONECT C4 3 N8 C5 C1 CONECT C5 3 C4 C2 H5 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C3 C49 CONECT C3 3 C6 C1 H3 CONECT C1 3 C4 C3 H1 CONECT C49 4 C6 C10 H491 H492 CONECT C10 4 C49 C17 C18 C19 CONECT C17 3 C10 N22 N23 CONECT N22 2 C17 O29 CONECT O29 2 N22 C27 CONECT C27 3 O29 C28 N23 CONECT C28 4 C27 H281 H282 H283 CONECT N23 2 C17 C27 CONECT C18 3 C10 N20 N21 CONECT N20 2 C18 O25 CONECT O25 2 N20 C26 CONECT C26 3 O25 C24 N21 CONECT C24 4 C26 H241 H242 H243 CONECT N21 2 C18 C26 CONECT C19 4 C10 C36 H191 H192 CONECT C36 3 C19 C40 C41 CONECT C40 3 C36 C43 H40 CONECT C43 3 C40 C39 H43 CONECT C39 3 C43 C42 H39 CONECT C42 3 C39 C41 H42 CONECT C41 3 C36 C42 H41 CONECT H15 1 O15 CONECT HN8 1 N8 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H40 1 C40 CONECT H43 1 C43 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H41 1 C41 END HET 4UN 53 HETNAM 4UN {4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROP HETNAM 2 4UN YL]PHENYL}SULFAMIC ACID FORMUL 4UN C21 H21 N5 O5 S1 RESIDUE 4UP 38 CONECT N2 3 C1 H1 H2 CONECT C1 3 N2 N1 C2 CONECT N1 2 C1 H3 CONECT C2 3 C1 C11 C3 CONECT C11 3 C2 C10 H4 CONECT C10 3 C11 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H6 CONECT C9 3 C10 C8 H7 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C12 CONECT C6 3 C5 C7 H9 CONECT C12 4 C7 C13 O H10 CONECT C13 4 C12 O C14 H11 CONECT O 2 C12 C13 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H12 CONECT C18 3 C19 C17 H13 CONECT C17 3 C18 C16 H14 CONECT C16 3 C17 C15 H15 CONECT C15 3 C14 C16 H16 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 C11 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C9 CONECT H8 1 C8 CONECT H9 1 C6 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C19 CONECT H13 1 C18 CONECT H14 1 C17 CONECT H15 1 C16 CONECT H16 1 C15 END HET 4UP 38 HETNAM 4UP 6-[(2S,3S)-3-phenyloxiran-2-yl]naphthalene-2-carboximid HETNAM 2 4UP amide FORMUL 4UP C19 H16 N2 O1 RESIDUE 4V2 19 CONECT OAA 2 CAJ HAA CONECT CAJ 3 OAA CAF CAD CONECT CAF 3 CAJ CAL HAF CONECT CAD 3 CAJ CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAL HAE CONECT CAL 3 CAF CAE CAM CONECT CAM 3 CAL OAI NAH CONECT OAI 2 CAM CAK CONECT NAH 2 CAM NAG CONECT NAG 2 NAH CAK CONECT CAK 3 OAI NAG SAB CONECT SAB 2 CAK HAB CONECT HAA 1 OAA CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAB 1 SAB END HET 4V2 19 HETNAM 4V2 3-(5-MERCAPTO-1,3,4-OXADIAZOL-2-YL)-PHENOL FORMUL 4V2 C8 H6 N2 O2 S1 RESIDUE 4VA 48 CONECT F 1 C28 CONECT CL 1 C18 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N5 C15 H3 CONECT N5 4 C3 C8 HN5 HN5A CONECT C8 4 N5 C10 C11 H8 CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C8 C12 H11 H11A CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 HN14 HN1A CONECT C15 3 C3 C16 C28 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 CL C17 C20 CONECT C20 3 C18 O21 C28 CONECT O21 2 C20 C22 CONECT C22 3 O21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 F C15 C20 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 4VA 48 HETNAM 4VA (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphen HETNAM 2 4VA yl)propyl]-4-oxobutan-2-aminium FORMUL 4VA C19 H23 Cl1 F1 N2 O2 1+ RESIDUE 4VQ 50 CONECT CAD 4 CAT HAD1 HAD2 HAD3 CONECT CAT 3 CAD CAK CBA CONECT CAK 3 CAT CAV HAK CONECT CBA 3 CAT CAS CAI CONECT CAS 3 CBA OAG OAF CONECT OAG 1 CAS CONECT OAF 2 CAS HAF CONECT CAI 3 CBA CAH HAI CONECT CAH 3 CAI CAV HAH CONECT CAV 3 CAK CAH CBB CONECT CBB 3 CAV NAO CAU CONECT NAO 2 CBB CAX CONECT CAU 3 CBB NAE NAN CONECT NAE 3 CAU HAE1 HAE2 CONECT NAN 2 CAU CAJ CONECT CAJ 3 NAN CAX HAJ CONECT CAX 3 NAO CAJ CAW CONECT CAW 3 CAX CAM CAL CONECT CAM 3 CAW CAZ HAM CONECT CAL 3 CAW CAY HAL CONECT CAY 3 CAL OAP CBC CONECT OAP 2 CAY CAA CONECT CAA 4 OAP HAA1 HAA2 HAA3 CONECT CBC 3 CAY OAR CAZ CONECT OAR 2 CBC CAC CONECT CAC 4 OAR HAC1 HAC2 HAC3 CONECT CAZ 3 CAM CBC OAQ CONECT OAQ 2 CAZ CAB CONECT CAB 4 OAQ HAB1 HAB2 HAB3 CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAF 1 OAF CONECT HAH 1 CAH CONECT HAE1 1 NAE CONECT HAE2 1 NAE CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET 4VQ 50 HETNAM 4VQ 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-me HETNAM 2 4VQ thylbenzoic acid FORMUL 4VQ C21 H21 N3 O5 RESIDUE 4VW 55 CONECT C1 3 C4 C7 H1 CONECT C2 3 C5 C7 H2 CONECT C3 3 C6 C9 H3 CONECT C4 3 C1 C10 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C3 C11 H6 CONECT C7 3 C1 C2 C13 CONECT C8 3 C9 C12 C14 CONECT C9 3 C3 C8 C18 CONECT C10 3 C4 C5 N23 CONECT C11 3 C6 C12 O28 CONECT C12 3 C8 C11 O29 CONECT C13 3 C7 N24 O26 CONECT C14 3 C8 O25 O27 CONECT C15 4 O28 O29 H151 H152 CONECT C16 4 C21 H161 H162 H163 CONECT C17 4 C21 H171 H172 H173 CONECT C18 4 C9 C22 H181 H182 CONECT C19 4 C21 C22 H191 H192 CONECT C20 4 C22 N24 H201 H202 CONECT C21 4 C16 C17 C19 H21 CONECT C22 4 C18 C19 C20 H22 CONECT N23 3 C10 H231 H232 CONECT N24 3 C13 C20 H24 CONECT O25 2 C14 H25 CONECT O26 1 C13 CONECT O27 1 C14 CONECT O28 2 C11 C15 CONECT O29 2 C12 C15 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 N24 CONECT H25 1 O25 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H21 1 C21 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H22 1 C22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET 4VW 55 HETNAM 4VW 5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-meth HETNAM 2 4VW yl-pentyl]-1,3-benzodioxole-4-carboxylic acid FORMUL 4VW C22 H26 N2 O5 RESIDUE 4WC 28 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAC 4 CAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAG HAB1 HAB2 CONECT CAG 4 CAB CAF HAG1 HAG2 CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAD CAF CAH HAE CONECT CAH 4 CAE CAI HAH1 HAH2 CONECT CAI 4 CAH CBM O3 HAI CONECT CBM 3 CAI OBO OBN CONECT OBO 2 CBM HBO CONECT OBN 1 CBM CONECT O3 2 CAI H3 CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE 1 CAE CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI 1 CAI CONECT H3 1 O3 CONECT HBO 1 OBO END HET 4WC 28 HETNAM 4WC (S)-CYCLOHEXYL LACTIC ACID FORMUL 4WC C9 H16 O3 RESIDUE 4WF 28 CONECT C 3 O CA NAL CONECT N 3 CA HN1 HN2 CONECT O 2 C HO CONECT CA 3 C N CB CONECT CB 3 CA OAN NAB CONECT OAC 1 CA0 CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAQ HAH CONECT CAI 3 CAG CAQ HAI CONECT CA0 3 OAC NAL NAB CONECT CAJ 4 NAL CAQ HAJ1 HAJ2 CONECT NAL 3 C CA0 CAJ CONECT OAN 1 CB CONECT NAB 3 CB CA0 HAB CONECT CAQ 3 CAH CAI CAJ CONECT HN1 1 N CONECT HN2 1 N CONECT HAB 1 NAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HO 1 O END HET 4WF 28 HETNAM 4WF 5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-dion HETNAM 2 4WF e FORMUL 4WF C11 H11 N3 O3 RESIDUE 4WL 16 CONECT O2 1 C1 CONECT C1 3 O2 O3 C4 CONECT O3 2 C1 H3 CONECT C4 3 C1 C5 N8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 S11 CONECT C7 3 C6 N8 C9 CONECT N8 3 C4 C7 H8 CONECT S11 2 C6 C10 CONECT C10 3 S11 C9 H10 CONECT C9 3 C7 C10 H9 CONECT H3 1 O3 CONECT H5 1 C5 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 4WL 16 HETNAM 4WL 4H-THIENO[3,2-B]PYROLE-5-CARBOXYLIC ACID FORMUL 4WL C7 H5 N1 O2 S1 RESIDUE 4X4 46 CONECT N1 3 C2 C6 HN1 CONECT O1 2 C21 C24 CONECT C2 3 N1 C3 C7 CONECT N2 3 C3 C8 C10 CONECT O2 1 C20 CONECT C3 3 C2 N2 C4 CONECT N3 2 C12 C14 CONECT O3 2 C6 C28 CONECT C4 3 C3 C5 H4 CONECT N4 3 C18 C20 HN4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 O3 C5 CONECT C7 3 C2 C8 C17 CONECT C8 3 N2 C7 C12 CONECT C10 3 N2 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 N3 C8 C11 CONECT C14 3 N3 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 C7 C18 H17 H17A CONECT C18 4 N4 C17 H18 H18A CONECT C20 3 O2 N4 C21 CONECT C21 3 O1 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 O1 C23 H24 CONECT C28 4 O3 H28 H28A H28B CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN1 1 N1 END HET 4X4 46 HETNAM 4X4 N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11 HETNAM 2 4X4 -yl)ethyl]furan-2-carboxamide FORMUL 4X4 C21 H18 N4 O3 RESIDUE 4X9 43 CONECT C1 4 O3 F23 F24 F25 CONECT O3 2 C1 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT O10 2 C7 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C22 CONECT C18 3 C17 C19 O28 CONECT C19 3 C18 C20 CL CONECT C20 3 C19 C26 N30 CONECT C22 3 C17 C29 N30 CONECT F23 1 C1 CONECT F24 1 C1 CONECT F25 1 C1 CONECT C26 4 C20 H26 H26A H26B CONECT CL 1 C19 CONECT O28 2 C18 HO28 CONECT C29 4 C22 H29 H29A H29B CONECT N30 2 C20 C22 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO28 1 O28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 4X9 43 HETNAM 4X9 3-chloro-2,6-dimethyl-5-{4-[4-(trifluoromethoxy)phenoxy HETNAM 2 4X9 ]phenyl}pyridin-4-ol FORMUL 4X9 C20 H15 Cl1 F3 N1 O3 RESIDUE 4XB 54 CONECT C 4 C1 H HA HB CONECT N 3 C10 C11 HN CONECT O 2 C2 C3 CONECT C1 3 C C2 C13 CONECT O1 2 C7 C8 CONECT C2 3 O C1 C14 CONECT O2 1 C14 CONECT C3 3 O C4 C13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 O1 C6 C13 CONECT C8 4 O1 C9 C12 H8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 N C9 H10 H10A CONECT C11 4 N C12 H11 H11A CONECT C12 4 C8 C11 H12 H12A CONECT C13 3 C1 C3 C7 CONECT C14 3 C2 O2 OAR CONECT C15 4 OAQ H15 H15A H15B CONECT C19 4 C20 OAR H19 H19A CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 OAQ CONECT C25 3 C20 C24 H25 CONECT OAQ 2 C15 C24 CONECT OAR 2 C14 C19 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 END HET 4XB 54 HETNAM 4XB 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzof HETNAM 2 4XB uran-2-carboxylate FORMUL 4XB C23 H25 N1 O5 RESIDUE 4XX 14 CONECT CAA 4 CAG H1 H2 H3 CONECT CAG 3 CAA OAE CAH CONECT OAE 2 CAG CAD CONECT CAD 4 OAE CAF H4 H5 CONECT CAF 3 CAD OAB CAH CONECT OAB 1 CAF CONECT CAH 3 CAG CAF OAC CONECT OAC 2 CAH H6 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 OAC END HET 4XX 14 HETNAM 4XX 4-hydroxy-5-methylfuran-3(2H)-one FORMUL 4XX C5 H6 O3 RESIDUE 4YM 52 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 O03 H02 H02A CONECT O03 2 C02 C04 CONECT C04 3 O03 O05 C06 CONECT O05 1 C04 CONECT C06 3 C04 C07 C22 CONECT C07 3 C06 N08 H07 CONECT N08 2 C07 C09 CONECT C09 3 N08 N10 C21 CONECT N10 3 C09 N11 HN10 CONECT N11 2 N10 C12 CONECT C12 3 N11 C13 C21 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 2 C17 N19 CONECT N19 1 C18 CONECT C20 3 C13 C17 H20 CONECT C21 3 C09 C12 C22 CONECT C22 3 C06 C21 N23 CONECT N23 3 C22 C24 C30 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 C30 H27 CONECT C28 4 C27 N29 H28 H28A CONECT N29 3 C28 HN29 HN2A CONECT C30 4 N23 C27 H30 H30A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H07 1 C07 CONECT HN10 1 N10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT H30 1 C30 CONECT H30A 1 C30 END HET 4YM 52 HETNAM 4YM ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyano HETNAM 2 4YM phenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate FORMUL 4YM C21 H22 N6 O3 RESIDUE 4YQ 52 CONECT O14 1 C13 CONECT C13 3 O14 C5 N15 CONECT C5 3 C13 S6 C4 CONECT S6 2 C5 C7 CONECT C7 3 S6 O9 N8 CONECT O9 2 C7 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C11 H12 CONECT C4 3 C5 N8 C3 CONECT N8 2 C7 C4 CONECT C3 4 C4 C2 C1 H3 CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C3 C2 H11C H12C CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 C21 H16 CONECT C17 4 C16 C18 C25 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C21 4 C16 C20 C22 H21 CONECT C20 4 C21 C19 H201 H202 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C25 O26 C24 CONECT C25 4 C17 C23 H251 H252 CONECT O26 2 C23 H26 CONECT C24 4 C23 C19 H241 H242 CONECT C19 4 C18 C20 C24 H19 CONECT H15 1 N15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 O12 CONECT H3 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H26 1 O26 CONECT H241 1 C24 CONECT H242 1 C24 END HET 4YQ 52 HETNAM 4YQ 4-cyclopropyl-2-(2-hydroxyethyloxy)-N-[(1S,3R)-5-oxidan HETNAM 2 4YQ yl-2-adamantyl]-1,3-thiazole-5-carboxamide FORMUL 4YQ C19 H26 N2 O4 S1 RESIDUE 4ZE 18 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 N5 C6 CONECT N5 3 C4 H5 H6 CONECT C6 3 C4 C7 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 C2 C7 O9 CONECT O9 2 C8 H9 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N5 CONECT H6 1 N5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 O9 END HET 4ZE 18 HETNAM 4ZE 4-amino-2-methylphenol FORMUL 4ZE C7 H9 N1 O1 RESIDUE 4ZY 19 CONECT N1 3 C1 H11N H12N CONECT C1 4 N1 C2 H11C H12C CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 N2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N2 3 C5 H21N H22N CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H21N 1 N2 CONECT H22N 1 N2 END HET 4ZY 19 HETNAM 4ZY 4-(aminomethyl)aniline FORMUL 4ZY C7 H10 N2 RESIDUE 501 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C42 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL41 CONECT C6 3 C1 C5 H6 CONECT N10 3 C3 C11 H10 CONECT C11 3 N10 N12 N15 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 N16 CONECT N14 3 C13 N15 C19 CONECT N15 2 C11 N14 CONECT N16 2 C13 C17 CONECT C17 3 N16 C18 C37 CONECT C18 3 C17 C19 H18 CONECT C19 3 N14 C18 N21 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C26 H231 H232 CONECT C26 4 C23 C29 H261 H262 CONECT C29 4 C26 H291 H292 H293 CONECT C37 4 C17 H371 H372 H373 CONECT CL41 1 C5 CONECT C42 4 C2 H421 H422 H423 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 N10 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET 501 45 HETNAM 501 N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TR HETNAM 2 501 IAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE FORMUL 501 C17 H21 Cl1 N6 RESIDUE 505 30 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 N3 C4 H2 CONECT N3 3 C2 H3N1 H3N2 CONECT C4 4 C2 O5 H4C1 H4C2 CONECT O5 2 C4 C6 CONECT C6 3 O5 C7 C12 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 C13 CONECT C13 4 C12 H131 H132 H133 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 C2 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET 505 30 HETNAM 505 (2R)-1-(2,6-dimethylphenoxy)propan-2-amine FORMUL 505 C11 H17 N1 O1 RESIDUE 506 45 CONECT OAC 1 CBC CONECT CBC 3 OAC NAS NBD CONECT NAS 3 CBC CBB H1 CONECT CBB 3 NAS OAB CAK CONECT OAB 1 CBB CONECT CAK 3 CBB CAL H2 CONECT CAL 3 CAK NBD H3 CONECT NBD 3 CBC CAL CAR CONECT CAR 4 NBD CAQ H4 H5 CONECT CAQ 4 CAR OAT H6 H7 CONECT OAT 2 CAQ CBA CONECT CBA 3 OAT CAO CAZ CONECT CAO 3 CBA CAV H8 CONECT CAV 3 CAO FAD CAI CONECT FAD 1 CAV CONECT CAI 3 CAV CAJ H9 CONECT CAJ 3 CAI CAZ H10 CONECT CAZ 3 CBA CAJ OAU CONECT OAU 2 CAZ CAY CONECT CAY 3 OAU CAP CAN CONECT CAP 3 CAY CAX H11 CONECT CAN 3 CAY CAW H12 CONECT CAW 3 CAN FAE CAM CONECT FAE 1 CAW CONECT CAM 3 CAW CAX H13 CONECT CAX 3 CAP CAM CAH CONECT CAH 3 CAX CAG H14 CONECT CAG 3 CAH CAF H15 CONECT CAF 2 CAG NAA CONECT NAA 1 CAF CONECT H1 1 NAS CONECT H2 1 CAK CONECT H3 1 CAL CONECT H4 1 CAR CONECT H5 1 CAR CONECT H6 1 CAQ CONECT H7 1 CAQ CONECT H8 1 CAO CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAP CONECT H12 1 CAN CONECT H13 1 CAM CONECT H14 1 CAH CONECT H15 1 CAG END HET 506 45 HETNAM 506 (2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-y HETNAM 2 506 l)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenit HETNAM 3 506 rile FORMUL 506 C21 H15 F2 N3 O4 RESIDUE 507 45 CONECT CAA 4 CAR HAA HAAA HAAB CONECT OAB 1 CAR CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAS HAD CONECT CAE 3 CAC CAT HAE CONECT CAF 3 CAG CAU HAF CONECT CAG 3 CAF CAW HAG CONECT CAH 3 NAN CAV HAH CONECT CAI 3 CAS CAT HAI CONECT CAJ 4 CAL OAQ HAJ HAJA CONECT CAK 4 CAM OAQ HAK HAKA CONECT CAL 4 CAJ CAX HAL HALA CONECT CAM 4 CAK CAX HAM HAMA CONECT NAN 2 CAH CAW CONECT NAO 2 CAU NAY CONECT NAP 3 CAU CAX HNAP CONECT OAQ 2 CAJ CAK CONECT CAR 3 CAA OAB CAS CONECT CAS 3 CAD CAI CAR CONECT CAT 3 CAE CAI CAV CONECT CAU 3 CAF NAO NAP CONECT CAV 3 CAH CAT NAY CONECT CAW 3 CAG NAN NAY CONECT CAX 4 CAL CAM NAP HAX CONECT NAY 3 NAO CAV CAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAP 1 NAP CONECT HAX 1 CAX END HET 507 45 HETNAM 507 1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)imidazo[1,2-b]py HETNAM 2 507 ridazin-3-yl]phenyl}ethanone FORMUL 507 C19 H20 N4 O2 RESIDUE 508 68 CONECT C 4 C1 C3 C17 C21 CONECT C1 4 C N H1 H2 CONECT N 3 C1 C2 H3 CONECT C2 4 N C3 H5 H6 CONECT C3 4 C C2 C4 H7 CONECT C4 3 C3 O N5 CONECT O 1 C4 CONECT N5 3 C4 C6 C10 CONECT C6 4 N5 C7 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 C11 H12 CONECT C9 4 C8 C10 H13 H14 CONECT C10 4 N5 C9 C26 H15 CONECT C11 3 C8 C12 C16 CONECT C12 3 C11 C13 H16 CONECT C13 3 C12 C14 H17 CONECT C14 3 C13 C15 H18 CONECT C15 3 C14 C16 H19 CONECT C16 3 C11 C15 H20 CONECT C17 4 C C18 H21 H22 CONECT C18 4 C17 C19 H23 H24 CONECT C19 4 C18 C20 H25 H26 CONECT C20 3 C19 C21 C22 CONECT C21 3 C C20 C25 CONECT C22 3 C20 C23 H27 CONECT C23 3 C22 C24 H28 CONECT C24 3 C23 C25 H29 CONECT C25 3 C21 C24 H30 CONECT C26 3 C10 C27 C31 CONECT C27 3 C26 C28 H31 CONECT C28 3 C27 C29 H32 CONECT C29 3 C28 C30 H33 CONECT C30 3 C29 C31 H34 CONECT C31 3 C26 C30 H35 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C24 CONECT H30 1 C25 CONECT H31 1 C27 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C30 CONECT H35 1 C31 END HET 508 68 HETNAM 508 (1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolid HETNAM 2 508 in]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone FORMUL 508 C31 H34 N2 O1 RESIDUE 509 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 S1 CONECT C8 3 C7 C9 BR1 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 S1 C11 CONECT S1 2 C7 C10 CONECT C11 3 C10 O1 O2 CONECT O1 1 C11 CONECT O2 2 C11 HO2 CONECT O3 2 C9 C12 CONECT C12 4 O3 C13 H121 H122 CONECT C13 3 C12 O4 O5 CONECT O4 1 C13 CONECT O5 2 C13 HO5 CONECT BR1 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO5 1 O5 END HET 509 29 HETNAM 509 4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYL HETNAM 2 509 IC ACID FORMUL 509 C13 H9 Br1 O5 S1 RESIDUE 50A 24 CONECT O1 2 C1 HO1 CONECT P 4 O5 OP1 OP2 OP3 CONECT C1 4 O1 C2 O4 H1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 P C5 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 50A 24 HETSYN 50A Inhibitor CZ-50b based on arabinosyl-2-fluoro-2-deoxyni HETSYN 2 50A cotinamide mononucleotide, bound form HETNAM 50A 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose FORMUL 50A C5 H10 F1 O7 P1 RESIDUE 50G 109 CONECT O40 2 C37 H1 CONECT C37 4 O40 C36 C32 H2 CONECT C36 4 C37 O41 C35 H3 CONECT O41 2 C36 H4 CONECT C35 4 C36 O42 C34 H5 CONECT O42 2 C35 H6 CONECT C34 4 C35 C38 O33 H7 CONECT C38 4 C34 O39 H8 H9 CONECT O39 2 C38 H10 CONECT O33 2 C34 C32 CONECT C32 4 C37 O33 N30 H11 CONECT N30 3 C32 C29 N31 CONECT C29 3 N30 C27 H12 CONECT N31 2 N30 N28 CONECT N28 2 N31 C27 CONECT C27 3 C29 N28 C26 CONECT C26 4 C27 O25 H13 H14 CONECT O25 2 C26 C22 CONECT C22 4 O25 C21 H15 H16 CONECT C21 4 C22 C23 N24 C20 CONECT C23 4 C21 O43 H17 H18 CONECT O43 2 C23 C1 CONECT N24 3 C21 H20 H21 CONECT C20 4 C21 O19 H23 H24 CONECT O19 2 C20 C18 CONECT C18 4 O19 C17 H25 H26 CONECT C17 3 C18 C14 N16 CONECT C14 3 C17 N13 H27 CONECT N16 2 C17 N15 CONECT N15 2 N16 N13 CONECT N13 3 C14 N15 C4 CONECT C4 4 N13 O5 C3 H28 CONECT O5 2 C4 C6 CONECT C6 4 O5 C11 C7 H29 CONECT C11 4 C6 O12 H30 H31 CONECT O12 2 C11 H32 CONECT C7 4 C6 O8 C2 H33 CONECT O8 2 C7 H34 CONECT C2 4 C7 O9 C3 H35 CONECT O9 2 C2 H36 CONECT C3 4 C4 C2 O10 H37 CONECT O10 2 C3 H38 CONECT H1 1 O40 CONECT H2 1 C37 CONECT H3 1 C36 CONECT H4 1 O41 CONECT H5 1 C35 CONECT H6 1 O42 CONECT H7 1 C34 CONECT H8 1 C38 CONECT H9 1 C38 CONECT H10 1 O39 CONECT H11 1 C32 CONECT H12 1 C29 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H20 1 N24 CONECT H21 1 N24 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C14 CONECT H28 1 C4 CONECT H29 1 C6 CONECT H30 1 C11 CONECT H31 1 C11 CONECT H32 1 O12 CONECT H33 1 C7 CONECT H34 1 O8 CONECT H35 1 C2 CONECT H36 1 O9 CONECT H37 1 C3 CONECT H38 1 O10 CONECT C1 4 O43 C5 H19 H22 CONECT C5 3 C1 C8 N1 CONECT C8 3 C5 N2 H40 CONECT N2 3 C8 N3 C13 CONECT N3 2 N2 N1 CONECT N1 2 C5 N3 CONECT C13 4 N2 O1 C9 H42 CONECT O1 2 C13 C16 CONECT C16 4 O1 C19 O6 H43 CONECT C19 4 C16 C24 O4 H44 CONECT C24 4 C19 C9 O3 H45 CONECT C9 4 C13 C24 C10 H46 CONECT C10 4 C9 O2 H47 H48 CONECT O3 2 C24 H49 CONECT O4 2 C19 H50 CONECT O6 2 C16 H51 CONECT O2 2 C10 H52 CONECT H19 1 C1 CONECT H22 1 C1 CONECT H42 1 C13 CONECT H43 1 C16 CONECT H44 1 C19 CONECT H45 1 C24 CONECT H46 1 C9 CONECT H47 1 C10 CONECT H48 1 C10 CONECT H49 1 O3 CONECT H50 1 O4 CONECT H51 1 O6 CONECT H52 1 O2 CONECT H40 1 C8 END HET 50G 109 HETNAM 50G DENDRON-D1 FORMUL 50G C31 H50 N10 O18 RESIDUE 50Q 25 CONECT C10 3 C09 C11 H10 CONECT C13 3 C15 C11 CL5 CONECT C15 3 C13 C16 H15 CONECT O05 2 C04 H05 CONECT C04 3 O05 C03 C06 CONECT C03 3 C04 C02 H03 CONECT C02 3 C03 O01 C19 CONECT O01 2 C02 H01 CONECT C19 3 C02 C18 H19 CONECT C09 3 C10 C16 H09 CONECT C11 3 C10 C13 CL6 CONECT C16 3 C15 C09 O17 CONECT CL6 1 C11 CONECT O17 2 C16 C18 CONECT CL5 1 C13 CONECT C18 3 C19 O17 C06 CONECT C06 3 C04 C18 H06 CONECT H10 1 C10 CONECT H09 1 C09 CONECT H15 1 C15 CONECT H01 1 O01 CONECT H03 1 C03 CONECT H19 1 C19 CONECT H05 1 O05 CONECT H06 1 C06 END HET 50Q 25 HETNAM 50Q 5-(3,4-dichloro-phenoxy)-benzene-1,3-diol FORMUL 50Q C12 H8 Cl2 O3 RESIDUE 50T 45 CONECT C2 3 N1 N3 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C2 C6 CONECT O3B 2 VB H3B CONECT O2' 2 C2' H2' CONECT O2B 2 VB H2B CONECT O3' 2 C3' H3' CONECT C3' 4 O3' C4' C2' HB CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA CONECT O3A 2 PA VB CONECT O1B 2 VB H1B CONECT O4B 2 VB H4B CONECT C2' 4 O2' C3' C1' HA CONECT O4' 2 C4' C1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 H61N H62N CONECT N3 2 C2 C4 CONECT C1' 4 C2' O4' N9 H1' CONECT H2 1 C2 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H8 1 C8 CONECT H3B 1 O3B CONECT H2' 1 O2' CONECT HA 1 C2' CONECT H3' 1 O3' CONECT HB 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1B 1 O1B CONECT H4B 1 O4B CONECT H2B 1 O2B CONECT H1' 1 C1' CONECT HOA 1 O2A END HET 50T 45 HETNAM 50T ADENOSINE-5'-PHOSPHOVANADATE FORMUL 50T C10 H17 N5 O11 P1 V1 RESIDUE 50U 60 CONECT C44 4 C45 C49 C43 H44 CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C47 H46 H46A CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C47 C49 H48 H48A CONECT C49 4 C44 C48 H49 H49A CONECT C43 4 C44 C5 H43 H43A CONECT C5 4 C43 C14 H5 H5A CONECT C14 3 C5 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C21 C29 CONECT C21 3 C28 N46 N47 CONECT N46 2 C21 HN46 CONECT N47 3 C21 HN47 HN4A CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H29 1 C29 CONECT H30 1 C30 END HET 50U 60 HETNAM 50U (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl) HETNAM 2 50U pyrrolidine-2-carboxamide FORMUL 50U C22 H32 N4 O2 RESIDUE 50X 67 CONECT N1 3 C2 C5 C20 CONECT C2 4 N1 C3 C35 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 N1 C4 H5 H5A CONECT C6 3 C7 C11 N12 CONECT C7 3 C6 C8 N14 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT N12 3 C6 C13 C30 CONECT C13 3 N12 N14 C31 CONECT N14 2 C7 C13 CONECT C15 3 S16 C19 C27 CONECT S16 2 C15 C17 CONECT C17 3 S16 C18 C30 CONECT C18 3 C17 C19 H18 CONECT C19 3 C15 C18 H19 CONECT C20 3 N1 C21 O29 CONECT C21 4 C20 C22 O26 H21 CONECT C22 4 C21 C23 O28 H22 CONECT C23 3 C22 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C27 HN25 CONECT O26 2 C21 HO26 CONECT C27 4 C15 N25 H27 H27A CONECT O28 2 C22 HO28 CONECT O29 1 C20 CONECT C30 4 N12 C17 H30 H30A CONECT C31 4 C13 F32 F33 F34 CONECT F32 1 C31 CONECT F33 1 C31 CONECT F34 1 C31 CONECT C35 3 C2 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 CL41 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT CL41 1 C37 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN25 1 N25 CONECT HO26 1 O26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO28 1 O28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET 50X 67 HETNAM 50X (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3- HETNAM 2 50X dihydroxy-4-oxo-N-[(5-{[2-(trifluoromethyl)-1H-benzimid HETNAM 3 50X azol-1-yl]methyl}thiophen-2-yl)methyl]butanamide FORMUL 50X C28 H26 Cl1 F3 N4 O4 S1 RESIDUE 50Z 30 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 N8 C11 CONECT C8 3 N8 C9 H8 CONECT N8 2 C6 C8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 H18 H18A CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET 50Z 30 HETNAM 50Z [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyri HETNAM 2 50Z din-2-yl)methanone FORMUL 50Z C12 H12 N4 O1 S1 RESIDUE 511 38 CONECT CL1 1 C17 CONECT N01 3 C02 C09 C13 CONECT C02 3 N01 C03 H1 CONECT O01 2 C11 H2 CONECT C03 3 C02 C08 C10 CONECT O02 1 C11 CONECT C04 3 C05 C08 H3 CONECT O03 2 C05 C12 CONECT C05 3 C04 O03 C06 CONECT O04 1 C13 CONECT C06 3 C05 C07 H4 CONECT C07 3 C06 C09 H5 CONECT C08 3 C03 C04 C09 CONECT C09 3 N01 C07 C08 CONECT C10 4 C03 C11 H6 H7 CONECT C11 3 O01 O02 C10 CONECT C12 4 O03 H8 H9 H10 CONECT C13 3 N01 O04 C14 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 H12 CONECT C17 3 CL1 C16 C18 CONECT C18 3 C17 C19 H13 CONECT C19 3 C14 C18 H14 CONECT H1 1 C02 CONECT H2 1 O01 CONECT H3 1 C04 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C18 CONECT H14 1 C19 END HET 511 38 HETSYN 511 2'-desmethyl-indomethacin HETNAM 511 [1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic aci HETNAM 2 511 d FORMUL 511 C18 H14 Cl1 N1 O4 RESIDUE 512 19 CONECT C1 3 C2 S3 H1 CONECT C2 3 C1 C5 BR19 CONECT S3 2 C1 C4 CONECT C4 3 S3 C5 C6 CONECT C5 3 C2 C4 O8 CONECT C6 3 C4 O7 O14 CONECT O7 1 C6 CONECT O8 2 C5 C9 CONECT C9 4 O8 C10 H91 H92 CONECT C10 3 C9 O13 O15 CONECT O13 1 C10 CONECT O14 2 C6 HO14 CONECT O15 2 C10 HO15 CONECT BR19 1 C2 CONECT H1 1 C1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO14 1 O14 CONECT HO15 1 O15 END HET 512 19 HETNAM 512 4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID FORMUL 512 C7 H5 Br1 O5 S1 RESIDUE 513 20 CONECT C4 3 S3 C5 H4 CONECT N7 3 C6 H71N H72N CONECT S3 2 C4 C2 CONECT C2 3 S3 C1 C8 CONECT C1 3 C2 C5 C11 CONECT C5 3 C4 C1 C6 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C6 4 N7 C5 H61C H62C CONECT C10 3 C9 C11 BR1 CONECT C11 3 C1 C10 H11 CONECT BR1 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H4 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71N 1 N7 CONECT H72N 1 N7 END HET 513 20 HETSYN 513 FRAGMENT CC33513 HETNAM 513 1-(5-BROMO-1-BENZOTHIOPHEN-3-YL)METHANAMINE FORMUL 513 C9 H8 Br1 N1 S1 RESIDUE 514 31 CONECT O1 1 C19 CONECT C2 3 N4 N12 C15 CONECT N3 2 N4 C14 CONECT N4 2 C2 N3 CONECT C5 3 C6 C7 C8 CONECT C6 3 C5 C9 H6 CONECT C7 3 C5 C10 H7 CONECT C8 3 C5 O11 N12 CONECT C9 3 C6 C13 H9 CONECT C10 3 C7 C13 H10 CONECT O11 1 C8 CONECT N12 2 C2 C8 CONECT C13 3 C9 C10 H13 CONECT C14 3 N3 C15 C18 CONECT C15 3 C2 C14 C16 CONECT C16 3 C15 N17 H16 CONECT N17 3 C16 C18 C19 CONECT C18 4 C14 N17 H181 H182 CONECT C19 3 O1 N17 C20 CONECT C20 4 C19 H201 H202 H203 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET 514 31 HETNAM 514 (3Z)-5-ACETYL-3-(BENZOYLIMINO)-3,6-DIHYDROPYRROLO[3,4-C HETNAM 2 514 ]PYRAZOL-5-IUM FORMUL 514 C14 H11 N4 O2 1+ RESIDUE 515 90 CONECT C1 3 C2 C6 C16 CONECT C2 3 C1 C3 N4 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 C19 CONECT N4 3 C2 C8 C26 CONECT C9 4 N1 C11 C7 H91 CONECT N1 3 C9 C10 H1 CONECT C10 3 N1 O4 C23 CONECT C11 3 C9 N2 O8 CONECT N2 3 C11 C12 H2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C14 4 O1 C20 H141 H142 CONECT C15 4 C13 C20 H151 H152 CONECT O1 2 C14 C32 CONECT O4 1 C10 CONECT C23 4 C10 H231 H232 H233 CONECT C8 3 N4 O5 C24 CONECT O8 1 C11 CONECT C7 4 C5 C9 H71 H72 CONECT O5 1 C8 CONECT C24 3 C8 O6 O2 CONECT O6 1 C24 CONECT C25 3 C26 C30 C31 CONECT C26 3 N4 C25 C27 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 C30 H291 CONECT C30 3 C25 C29 H301 CONECT O9 1 C31 CONECT O10 2 C31 H10 CONECT C31 3 C25 O9 O10 CONECT C32 3 O1 C33 C37 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 C41 CONECT C35 3 C34 C36 C44 CONECT C36 3 C35 C37 H361 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O12 CONECT O11 2 C38 H11 CONECT O12 1 C38 CONECT C16 3 C1 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C6 C18 H191 CONECT C20 4 C14 C15 H201 H202 CONECT O2 2 C24 H21 CONECT C41 3 C34 C42 H411 CONECT C42 3 C41 C43 H421 CONECT C43 3 C42 C44 H431 CONECT C44 3 C35 C43 H441 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H91 1 C9 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H10 1 O10 CONECT H331 1 C33 CONECT H361 1 C36 CONECT H11 1 O11 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 O2 CONECT H411 1 C41 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H441 1 C44 END HET 515 90 HETSYN 515 COMPOUND 23 HETNAM 515 3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENY HETNAM 2 515 L)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHT HETNAM 3 515 HOIC ACID FORMUL 515 C40 H37 N3 O10 RESIDUE 516 72 CONECT O16 1 C15 CONECT C15 3 O16 C8 N17 CONECT C8 4 C15 C9 N7 H8 CONECT C9 4 C8 C10 C14 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C9 C13 H14 H14A CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 O6 C3 CONECT O6 1 C5 CONECT C3 4 C5 C4 N2 H3 CONECT C4 4 C3 H4 H4A H4B CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H1 H1A H1B CONECT N17 3 C15 C18 C21 CONECT C18 4 N17 C19 C22 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N17 C20 H21 H21A CONECT C22 3 C18 S23 N26 CONECT S23 2 C22 C24 CONECT C24 3 S23 C25 H24 CONECT C25 3 C24 N26 C27 CONECT N26 2 C22 C25 CONECT C27 3 C25 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C33 C32 CONECT C33 3 C31 C34 H33 CONECT C32 3 C27 C31 C36 CONECT C36 3 C32 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN7 1 N7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 END HET 516 72 HETNAM 516 N-{(1S)-1-cyclohexyl-2-[(2S)-2-(4-naphthalen-1-yl-1,3-t HETNAM 2 516 hiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-N~2~-methyl-L- HETNAM 3 516 alaninamide FORMUL 516 C29 H36 N4 O2 S1 RESIDUE 517 35 CONECT N22 3 C24 C21 HN22 CONECT C24 3 N22 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C21 3 N22 C26 C19 CONECT C19 4 C21 C20 C5 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C5 3 C19 C7 C3 CONECT C7 3 C5 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C3 3 C5 O4 N1 CONECT O4 1 C3 CONECT N1 2 C3 C6 CONECT C6 3 C7 N1 C11 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 N12 CONECT N12 3 C9 C14 HN12 CONECT C14 3 N12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 H161 H162 CONECT HN22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H161 1 N16 CONECT H162 1 N16 END HET 517 35 HETNAM 517 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL HETNAM 2 517 }UREA FORMUL 517 C15 H14 N4 O2 RESIDUE 518 66 CONECT C1 3 C2 C6 N20 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O11 C12 CONECT O11 2 C7 C10 CONECT C12 3 C10 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN14 CONECT C15 4 N14 C16 C17 H15 CONECT C16 3 C15 N18 O19 CONECT C17 4 C15 C22 C26 H17 CONECT N18 3 C16 C21 H28 CONECT O19 1 C16 CONECT N20 3 C1 C27 HN20 CONECT C21 4 N18 H21 H21A H29 CONECT C22 4 C17 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C17 C25 H26 H26A CONECT C27 3 N20 C28 O29 CONECT C28 3 C27 O30 C31 CONECT O29 1 C27 CONECT O30 2 C28 C33 CONECT C31 3 C28 C32 H31 CONECT C32 3 C31 C33 C37 CONECT C33 3 O30 C32 C34 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H28 1 N18 CONECT H29 1 C21 END HET 518 66 HETNAM 518 N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl] HETNAM 2 518 carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide FORMUL 518 C29 H29 N3 O5 RESIDUE 51J 33 CONECT O14 1 S13 CONECT S13 4 O14 O15 N16 C11 CONECT O15 1 S13 CONECT N16 3 S13 C19 H16 CONECT C19 4 N16 C20 H191 H192 CONECT C20 2 C19 C21 CONECT C21 2 C20 C29 CONECT C29 4 C21 H291 H292 H293 CONECT C11 3 S13 C10 C12 CONECT C10 3 C11 C9 C17 CONECT C9 3 C10 C8 H9 CONECT C17 3 C10 O17 O18 CONECT O17 2 C17 H17 CONECT O18 1 C17 CONECT C12 3 C11 C7 H12 CONECT C7 3 C12 C8 S1 CONECT C8 3 C9 C7 H8 CONECT S1 4 C7 O6 O5 N7 CONECT O6 1 S1 CONECT O5 1 S1 CONECT N7 3 S1 H7A H7B CONECT H16 1 N16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H17 1 O17 CONECT H7A 1 N7 CONECT H7B 1 N7 END HET 51J 33 HETNAM 51J 2-(BUT-2-YN-1-YLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID FORMUL 51J C11 H12 N2 O6 S2 RESIDUE 51K 35 CONECT F26 1 C23 CONECT C23 4 F26 F24 F25 C17 CONECT F24 1 C23 CONECT F25 1 C23 CONECT C17 3 C23 C16 C18 CONECT C16 3 C17 C15 H1 CONECT C18 3 C17 C13 H2 CONECT C13 3 C18 C14 C10 CONECT C14 3 C13 C15 H3 CONECT C15 3 C16 C14 C19 CONECT C19 4 C15 F22 F20 F21 CONECT F22 1 C19 CONECT F20 1 C19 CONECT F21 1 C19 CONECT C10 3 C13 N9 N11 CONECT N9 2 C10 N8 CONECT N8 3 N9 C12 C7 CONECT C12 3 N8 N11 H4 CONECT N11 2 C10 C12 CONECT C7 4 N8 C6 H5 H6 CONECT C6 4 C7 C5 H7 H8 CONECT C5 3 C6 N4 O1 CONECT N4 2 C5 N3 CONECT N3 2 N4 C2 CONECT C2 3 N3 O1 H9 CONECT O1 2 C5 C2 CONECT H1 1 C16 CONECT H2 1 C18 CONECT H3 1 C14 CONECT H4 1 C12 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C2 END HET 51K 35 HETSYN 51K KPT-251 HETNAM 51K 2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triaz HETNAM 2 51K ol-1-yl}ethyl)-1,3,4-oxadiazole FORMUL 51K C14 H9 F6 N5 O1 RESIDUE 51P 38 CONECT C'1 3 C'2 C'6 C11 CONECT C'2 3 C'1 C'3 O13 CONECT C'3 3 C'2 C'4 H'3 CONECT C'4 3 C'3 C'5 H'4 CONECT C'5 3 C'4 C'6 H'5 CONECT C'6 3 C'1 C'5 H'6 CONECT N1' 2 C2' C8' CONECT C10 4 C11 H10 H10A H10B CONECT C11 3 C'1 C10 C9' CONECT C13 4 O13 H13 H13A H13B CONECT O13 2 C'2 C13 CONECT C2' 3 N1' N2' N3' CONECT N2' 3 C2' HN2' HN2A CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN4' HN4A CONECT C5' 3 C4' C6' C8' CONECT C6' 3 C5' C7' C9' CONECT C7' 3 C6' O8' H7' CONECT C8' 3 N1' C5' O8' CONECT O8' 2 C7' C8' CONECT C9' 3 C11 C6' H9' CONECT H'3 1 C'3 CONECT H'4 1 C'4 CONECT H'5 1 C'5 CONECT H'6 1 C'6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN2' 1 N2' CONECT HN2A 1 N2' CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H7' 1 C7' CONECT H9' 1 C9' END HET 51P 38 HETNAM 51P 5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]py HETNAM 2 51P rimidine-2,4-diamine FORMUL 51P C16 H16 N4 O2 RESIDUE 51U 54 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 C1 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT C1 4 C2 C17 H1 H1A CONECT C17 3 C1 C18 C23 CONECT C18 3 C17 C19 H18 CONECT C23 3 C17 C22 H23 CONECT C19 3 C18 C20 H19 CONECT C22 3 C23 C20 H22 CONECT C20 3 C19 C22 H20 CONECT N2 3 C3 C7 C4 CONECT C7 4 N2 C8 C6 H7 CONECT C8 3 C7 O2 N3 CONECT O2 1 C8 CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 N2 C5 H4 H4A CONECT N3 3 C8 C9 HN3 CONECT C9 4 N3 C10 H9 H9A CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H13 H13A H13B CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 H16 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET 51U 54 HETNAM 51U D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide FORMUL 51U C22 H27 N3 O2 RESIDUE 521 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 S1 CONECT N1 3 C9 C11 S2 CONECT N2 3 C12 S2 HN2 CONECT C9 3 N1 C8 C10 CONECT C8 3 C7 C9 CL1 CONECT C10 3 C9 S1 H10 CONECT S1 2 C7 C10 CONECT C11 4 N1 C12 H111 H112 CONECT C12 3 N2 C11 O1 CONECT O1 1 C12 CONECT S2 4 N1 N2 O2 O3 CONECT O2 1 S2 CONECT O3 1 S2 CONECT CL1 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 END HET 521 29 HETNAM 521 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3- HETNAM 2 521 ONE 1,1-DIOXIDE FORMUL 521 C12 H9 Cl1 N2 O3 S2 RESIDUE 523 48 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HO2G CONECT O3G 2 PG HO3G CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HO2G 1 O2G CONECT HO3G 1 O3G END HET 523 48 HETSYN 523 5-METHYL-2'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE HETNAM 523 2'-DEOXY-5-METHYLCYTIDINE 5'-(TETRAHYDROGEN TRIPHOSPHAT HETNAM 2 523 E) FORMUL 523 C10 H19 N3 O13 P3 1+ RESIDUE 524 62 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 N6 C43 CONECT C1 3 C2 N6 N9 CONECT C3 3 C2 C4 H3 CONECT N6 3 C5 C1 N7 CONECT N7 2 N6 C8 CONECT C8 3 N7 N9 H8 CONECT N9 2 C1 C8 CONECT C14 4 C15 C18 C46 H14 CONECT C15 4 C14 C16 N19 H15 CONECT C16 3 C15 N17 O20 CONECT N17 3 C16 C31 C34 CONECT C18 3 C14 O21 N22 CONECT N19 3 C15 H191 H192 CONECT O20 1 C16 CONECT O21 1 C18 CONECT N22 3 C18 C23 C27 CONECT C23 4 N22 H231 H232 H233 CONECT C27 4 N22 H271 H272 H273 CONECT C31 4 N17 C32 H311 H312 CONECT C32 4 C31 C33 F41 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 N17 C33 H341 H342 CONECT F41 1 C32 CONECT C43 4 C5 C44 C48 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C14 C45 C47 H46 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C43 C47 H481 H482 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H15 1 C15 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H32 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H14 1 C14 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H46 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H43 1 C43 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 END HET 524 62 HETSYN 524 5-(4-{(1S,2S)-2-AMMONIO-1-[(DIMETHYLAMINO)CARBONYL]-3-[ HETSYN 2 524 (3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}CYCLOHEXYL)[1 HETSYN 3 524 ,2,4]TRIAZOLO[1,5-A]PYRIDIN-1-IUM HETNAM 524 (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DI HETNAM 2 524 METHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5 HETNAM 3 524 -YLCYCLOHEXYL)BUTANAMIDE FORMUL 524 C22 H31 F1 N6 O2 RESIDUE 525 75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F33 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 S11 CONECT C6 3 C1 C5 H3 CONECT C7 4 C4 C8 H4 H5 CONECT C8 4 C7 C9 C29 H6 CONECT C9 4 C8 N10 H7 H8 CONECT N10 3 C9 S11 C12 CONECT S11 4 C5 N10 O27 O28 CONECT C12 4 N10 C13 H9 H10 CONECT C13 4 C12 C14 O15 H11 CONECT C14 4 C13 C16 N17 H12 CONECT O15 2 C13 H13 CONECT C16 4 C14 C21 H14 H15 CONECT N17 3 C14 C18 H16 CONECT C18 3 N17 O19 O20 CONECT O19 2 C18 C34 CONECT O20 1 C18 CONECT C21 3 C16 C22 C26 CONECT C22 3 C21 C23 H17 CONECT C23 3 C22 C24 H18 CONECT C24 3 C23 C25 H19 CONECT C25 3 C24 C26 H20 CONECT C26 3 C21 C25 H21 CONECT O27 1 S11 CONECT O28 1 S11 CONECT C29 4 C8 C30 C31 C32 CONECT C30 4 C29 H22 H23 H24 CONECT C31 4 C29 H25 H26 H27 CONECT C32 4 C29 H28 H29 H30 CONECT F33 1 C2 CONECT C34 4 O19 C35 C36 H31 CONECT C35 4 C34 O37 H32 H33 CONECT C36 4 C34 C38 H34 H35 CONECT O37 2 C35 C38 CONECT C38 4 C36 O37 H36 H37 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 O15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 N17 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C30 CONECT H23 1 C30 CONECT H24 1 C30 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C31 CONECT H28 1 C32 CONECT H29 1 C32 CONECT H30 1 C32 CONECT H31 1 C34 CONECT H32 1 C35 CONECT H33 1 C35 CONECT H34 1 C36 CONECT H35 1 C36 CONECT H36 1 C38 CONECT H37 1 C38 END HET 525 75 HETNAM 525 (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl HETNAM 2 525 -7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2( HETNAM 3 525 3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate FORMUL 525 C28 H37 F1 N2 O6 S1 RESIDUE 526 75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F33 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 S11 CONECT C6 3 C1 C5 H3 CONECT C7 4 C4 C8 H4 H5 CONECT C8 4 C7 C9 C29 H6 CONECT C9 4 C8 N10 H7 H8 CONECT N10 3 C9 S11 C12 CONECT S11 4 C5 N10 O27 O28 CONECT C12 4 N10 C13 H9 H10 CONECT C13 4 C12 C14 O15 H11 CONECT C14 4 C13 C16 N17 H12 CONECT O15 2 C13 H13 CONECT C16 4 C14 C21 H14 H15 CONECT N17 3 C14 C18 H16 CONECT C18 3 N17 O19 O20 CONECT O19 2 C18 C34 CONECT O20 1 C18 CONECT C21 3 C16 C22 C26 CONECT C22 3 C21 C23 H17 CONECT C23 3 C22 C24 H18 CONECT C24 3 C23 C25 H19 CONECT C25 3 C24 C26 H20 CONECT C26 3 C21 C25 H21 CONECT O27 1 S11 CONECT O28 1 S11 CONECT C29 4 C8 C30 C31 C32 CONECT C30 4 C29 H22 H23 H24 CONECT C31 4 C29 H25 H26 H27 CONECT C32 4 C29 H28 H29 H30 CONECT F33 1 C2 CONECT C34 4 O19 C35 C36 H31 CONECT C35 4 C34 O37 H32 H33 CONECT C36 4 C34 C38 H34 H35 CONECT O37 2 C35 C38 CONECT C38 4 C36 O37 H36 H37 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 O15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 N17 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C30 CONECT H23 1 C30 CONECT H24 1 C30 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C31 CONECT H28 1 C32 CONECT H29 1 C32 CONECT H30 1 C32 CONECT H31 1 C34 CONECT H32 1 C35 CONECT H33 1 C35 CONECT H34 1 C36 CONECT H35 1 C36 CONECT H36 1 C38 CONECT H37 1 C38 END HET 526 75 HETNAM 526 (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl HETNAM 2 526 -7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2( HETNAM 3 526 3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate FORMUL 526 C28 H37 F1 N2 O6 S1 RESIDUE 527 62 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 BR19 CONECT C5 3 S1 C4 C9 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N29 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT BR19 1 C4 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O25 O26 CONECT O25 1 C22 CONECT O26 2 C22 HO26 CONECT N29 3 C11 C30 HN29 CONECT C30 4 N29 C31 C35 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 S46 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C30 C34 H351 H352 CONECT S46 4 N33 O47 O48 C49 CONECT O47 1 S46 CONECT O48 1 S46 CONECT C49 4 S46 C50 H491 H492 CONECT C50 3 C49 C53 C57 CONECT C53 3 C50 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C50 C56 H57 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO26 1 O26 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 END HET 527 62 HETNAM 527 5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4 HETNAM 2 527 -BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID FORMUL 527 C25 H25 Br1 N2 O7 S2 RESIDUE 528 66 CONECT C37 3 C38 C36 H37 CONECT C38 3 C37 C41 H38 CONECT C41 3 C38 C40 H41 CONECT C40 3 C41 C39 H40 CONECT C39 3 C40 C36 H39 CONECT C36 3 C37 C39 C35 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 S32 H331 H332 CONECT S32 4 C33 O32 O33 N31 CONECT O32 1 S32 CONECT O33 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 1 P24 CONECT O26 2 P24 HO26 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HO26 1 O26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 528 66 HETNAM 528 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(R)-HYDROXY[(1R)-2-ME HETNAM 2 528 THYL-1-{[(3-PHENYLPROPYL)SULFONYL]AMINO}PROPYL]PHOSPHOR HETNAM 3 528 YL}PROPANOIC ACID FORMUL 528 C23 H33 N2 O6 P1 S1 RESIDUE 529 44 CONECT N1 3 C2 C5 C21 CONECT C2 4 N1 C3 H2 H21 CONECT C3 4 C2 N4 H3 H31 CONECT N4 3 C3 C5 H4 CONECT C5 3 N1 N4 O24 CONECT N6 2 N7 C10 CONECT N7 2 N6 C8 CONECT C8 3 N7 C9 N14 CONECT C9 3 C8 C10 H9 CONECT C10 3 N6 C9 C11 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C11 C12 H131 H132 CONECT N14 2 C8 C15 CONECT C15 3 N14 C16 O17 CONECT C16 4 C15 C18 C25 H16 CONECT O17 1 C15 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 N1 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O24 1 C5 CONECT C25 4 C16 H251 H252 H253 CONECT H2 1 C2 CONECT H21 1 C2 CONECT H3 1 C3 CONECT H31 1 C3 CONECT H4 1 N4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET 529 44 HETNAM 529 (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-( HETNAM 2 529 2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE FORMUL 529 C18 H19 N5 O2 RESIDUE 52A 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB1 CB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT CB1 4 CA CG1 HB11 HB12 CONECT CB2 4 CA NG2 HB21 HB22 CONECT CG1 4 CB1 NG2 CD HG1 CONECT NG2 3 CB2 CG1 HNG2 CONECT CD 3 CG1 OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN1 1 N CONECT HN2 1 N CONECT HOXT 1 OXT CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG1 1 CG1 CONECT HNG2 1 NG2 CONECT HOE2 1 OE2 END HET 52A 22 HETSYN 52A 2R,4R-APDC HETNAM 52A (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid FORMUL 52A C6 H10 N2 O4 RESIDUE 52B 24 CONECT C1 3 C3 C4 H1 CONECT F1 1 C14 CONECT CL1 1 C4 CONECT C2 3 CL2 C5 C6 CONECT F2 1 C14 CONECT CL2 1 C2 CONECT C3 3 C1 C6 C7 CONECT F3 1 C14 CONECT C4 3 C1 CL1 C5 CONECT C5 3 C2 C4 H5 CONECT C6 3 C2 C3 O11 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 O11 C14 H9 CONECT C10 3 C8 O12 O13 CONECT O11 2 C6 C9 CONECT O12 2 C10 H51 CONECT O13 1 C10 CONECT C14 4 F1 F2 F3 C9 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H51 1 O12 END HET 52B 24 HETNAM 52B (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-car HETNAM 2 52B boxylic acid FORMUL 52B C11 H5 Cl2 F3 O3 RESIDUE 52C 17 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 N8 N11 CONECT N8 2 C7 N9 CONECT N9 2 N8 N10 CONECT N10 2 N9 N11 CONECT N11 3 C7 N10 H11 CONECT CL1 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H11 1 N11 END HET 52C 17 HETNAM 52C 5-(2-CHLOROPHENYL)-1H-TETRAZOLE FORMUL 52C C7 H5 Cl1 N4 RESIDUE 52D 42 CONECT O8 1 C7 CONECT C7 3 O8 C9 C6 CONECT C9 3 C7 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 N12 H13 CONECT N12 2 C13 C11 CONECT C11 3 N12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 O15 CONECT C2 3 C1 C3 H2 CONECT O15 2 C3 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 4 C16 N23 H17 H17A CONECT N23 3 C17 C19 C22 CONECT C19 4 N23 C20 H19 H19A CONECT C22 4 N23 C21 H22 H22A CONECT C21 4 C22 C20 H21 H21A CONECT C20 4 C19 C21 H20 H20A CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 END HET 52D 42 HETNAM 52D pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanon HETNAM 2 52D e FORMUL 52D C18 H20 N2 O2 RESIDUE 52H 55 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 CBB HAA HAAA HAAB CONECT CBB 4 CAA CAB CAC CAX CONECT CAB 4 CBB HAB HABA HABB CONECT CAC 4 CBB HAC HACA HACB CONECT CAX 4 CBB OAH CAT HAX CONECT OAH 2 CAX HOAH CONECT CAT 3 CAX OAE NAQ CONECT OAE 1 CAT CONECT NAQ 3 CAT SBE HNAQ CONECT SBE 4 NAQ OAF OAG O5' CONECT OAF 1 SBE CONECT OAG 1 SBE CONECT O5' 2 SBE C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN6 HN6A CONECT H8 1 C8 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAX 1 CAX CONECT HOAH 1 OAH CONECT HNAQ 1 NAQ CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET 52H 55 HETSYN 52H 5'-O-(3,3-Dimethyl-2-hydroxybutyrylsulfamoyl) adenosine HETNAM 52H 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}ad HETNAM 2 52H enosine FORMUL 52H C16 H24 N6 O8 S1 RESIDUE 52I 69 CONECT C10 3 C07 O11 C13 CONECT C12 4 O11 H1 H2 H3 CONECT N01 3 C02 H4 H5 CONECT C02 3 N01 C03 N36 CONECT C03 3 C02 C04 C32 CONECT C04 4 C03 C05 H6 H7 CONECT C05 3 C04 C06 C31 CONECT C06 3 C05 C07 H8 CONECT C07 3 C10 C06 O08 CONECT O08 2 C07 C09 CONECT C09 4 O08 H9 H10 H11 CONECT O11 2 C10 C12 CONECT C13 3 C10 C31 C14 CONECT C31 3 C05 C13 H12 CONECT C32 3 C03 N33 H13 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 H14 H15 CONECT N36 2 C02 C34 CONECT C14 3 C13 C15 H16 CONECT O30 1 C16 CONECT C16 3 O30 N17 C15 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C25 H19 CONECT C25 3 C19 C26 C24 CONECT C26 3 C25 C27 H20 CONECT C27 3 C26 C28 H21 CONECT C28 3 C27 C29 H22 CONECT C29 3 C28 C24 H23 CONECT C24 3 C25 C29 C20 CONECT C20 4 N17 C24 C21 H24 CONECT C21 4 C20 C22 H25 H26 CONECT C15 3 C14 C16 H27 CONECT C22 4 C21 C23 C37 H28 CONECT C23 4 C22 H29 H30 H31 CONECT C37 4 C22 H32 H33 H34 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 N01 CONECT H5 1 N01 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C06 CONECT H9 1 C09 CONECT H10 1 C09 CONECT H11 1 C09 CONECT H12 1 C31 CONECT H13 1 C32 CONECT H14 1 N35 CONECT H15 1 N35 CONECT H16 1 C14 CONECT H19 1 C19 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C15 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C37 END HET 52I 69 HETSYN 52I (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime HETSYN 2 52I thoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en HETSYN 3 52I -1-one HETNAM 52I (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet HETNAM 2 52I hoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)- HETNAM 3 52I yl]prop-2-en-1-one FORMUL 52I C28 H32 N6 O3 RESIDUE 52J 69 CONECT N01 3 C02 H1 H2 CONECT C02 3 N01 C03 N36 CONECT C03 3 C02 C04 C32 CONECT C04 4 C03 C05 H3 H4 CONECT C05 3 C04 C06 C31 CONECT C06 3 C05 C07 H5 CONECT C07 3 C06 O08 C10 CONECT O08 2 C07 C09 CONECT C09 4 O08 H6 H7 H8 CONECT C10 3 C07 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H9 H10 H11 CONECT C13 3 C10 C31 C14 CONECT O30 1 C16 CONECT C31 3 C05 C13 H12 CONECT C32 3 C03 N33 H13 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 H14 H15 CONECT N36 2 C02 C34 CONECT C14 3 C13 C15 H16 CONECT C15 3 C14 C16 H17 CONECT C16 3 O30 C15 N17 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C25 H19 CONECT C20 4 N17 C21 C24 H21 CONECT C21 4 C20 C22 H22 H23 CONECT C22 4 C21 C23 C37 H24 CONECT C23 4 C22 H25 H26 H27 CONECT C24 3 C20 C25 C29 CONECT C25 3 C19 C24 C26 CONECT C26 3 C25 C27 H28 CONECT C27 3 C26 C28 H29 CONECT C28 3 C27 C29 H30 CONECT C29 3 C24 C28 H31 CONECT C37 4 C22 H32 H33 H34 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H3 1 C04 CONECT H4 1 C04 CONECT H5 1 C06 CONECT H6 1 C09 CONECT H7 1 C09 CONECT H8 1 C09 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C31 CONECT H13 1 C32 CONECT H14 1 N35 CONECT H15 1 N35 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H19 1 C19 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C22 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C28 CONECT H31 1 C29 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C37 END HET 52J 69 HETSYN 52J (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime HETSYN 2 52J thoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en HETSYN 3 52J -1-one HETNAM 52J (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet HETNAM 2 52J hoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)- HETNAM 3 52J yl]prop-2-en-1-one FORMUL 52J C28 H32 N6 O3 RESIDUE 52N 96 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT P1 4 O1 O11 O12 O13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 P3 CONECT P3 4 O3 O31 O32 O33 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 O41 O42 O43 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT C7 4 C8 O13 H7 H7A CONECT C8 4 C7 C9 O14 H8 CONECT C9 4 C8 O15 H9 H9A CONECT C10 3 C11 O15 O16 CONECT C11 4 C10 C12 H11 H11A CONECT O11 1 P1 CONECT C12 4 C11 C13 H12 H12A CONECT O12 2 P1 HO12 CONECT C13 4 C12 C14 H13 H13A CONECT O13 2 P1 C7 CONECT C14 4 C13 C15 H14 H14A CONECT O14 2 C8 C18 CONECT C15 4 C14 C16 H15 H15A CONECT O15 2 C9 C10 CONECT C16 4 C15 C17 H16 H16A CONECT O16 1 C10 CONECT C17 4 C16 H17 H17A H17B CONECT O17 1 C18 CONECT C18 3 O14 O17 C19 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT O31 2 P3 HO31 CONECT O32 2 P3 HO32 CONECT O33 1 P3 CONECT O41 2 P4 HO41 CONECT O42 1 P4 CONECT O43 2 P4 HO43 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HO31 1 O31 CONECT HO32 1 O32 CONECT HO41 1 O41 CONECT HO43 1 O43 END HET 52N 96 HETNAM 52N 1,2-dioctanoyl phosphatidyl epi-inositol (3,4)-bisphosp HETNAM 2 52N hate FORMUL 52N C25 H49 O19 P3 RESIDUE 52P 37 CONECT F1 1 C2 CONECT C2 3 F1 C3 C28 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 S6 C26 CONECT S6 2 C5 C7 CONECT C7 3 S6 C8 N25 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N24 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 CL14 C15 CONECT CL14 1 C13 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C17 CL19 CONECT CL19 1 C18 CONECT C20 3 C11 O21 N22 CONECT O21 1 C20 CONECT N22 2 C20 C23 CONECT C23 3 N22 N24 H23 CONECT N24 3 C10 C23 N25 CONECT N25 2 C7 N24 CONECT C26 3 C5 F27 C28 CONECT F27 1 C26 CONECT C28 3 C2 C26 H28 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H28 1 C28 END HET 52P 37 HETNAM 52P 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl] HETNAM 2 52P -6H-pyrimido[1,6-b]pyridazin-6-one FORMUL 52P C19 H9 Cl2 F2 N3 O1 S1 RESIDUE 52V 55 CONECT C1 3 C6 N2 N9 CONECT C2 4 O17 H2 H2A H2B CONECT C3 3 N4 N7 N2 CONECT C6 3 C1 C10 C5 CONECT C12 4 C13 C14 C11 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C25 C19 CONECT C26 4 C20 H26 H26A H26B CONECT C20 3 C26 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H27 H27A H27B CONECT C25 3 C18 C20 C24 CONECT C19 3 C14 C18 H19 CONECT O17 2 C2 C16 CONECT C11 2 C12 C10 CONECT C10 2 C6 C11 CONECT C5 3 C6 C8 N4 CONECT C8 4 C5 H8 H8A H8B CONECT N4 2 C3 C5 CONECT N7 3 C3 HN7 HN7A CONECT N2 2 C1 C3 CONECT N9 3 C1 HN9 HN9A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H19 1 C19 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET 52V 55 HETNAM 52V 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1- HETNAM 2 52V yn-1-yl]-6-methylpyrimidine-2,4-diamine FORMUL 52V C24 H26 N4 O1 RESIDUE 52X 37 CONECT C1 3 N1 C2 C6 CONECT I1 1 C8 CONECT N1 3 C1 C8 HN1 CONECT O1 1 C14 CONECT C2 3 C1 C3 H2 CONECT N2 3 C12 C14 HN2 CONECT O2 2 C18 C33 CONECT C3 3 C2 C4 H3 CONECT N3 3 C4 C18 HN3 CONECT O3 1 C18 CONECT C4 3 C3 N3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C11 CONECT C8 3 I1 N1 C7 CONECT C11 4 C7 C12 H11 H11A CONECT C12 4 N2 C11 H12 H12A CONECT C14 3 O1 N2 C15 CONECT C15 4 C14 H15 H15A H15B CONECT C18 3 O2 N3 O3 CONECT C33 4 O2 H33 H33A H33B CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT HN1 1 N1 END HET 52X 37 HETNAM 52X methyl {3-[2-(acetylamino)ethyl]-2-iodo-1H-indol-5-yl}c HETNAM 2 52X arbamate FORMUL 52X C14 H16 I1 N3 O3 RESIDUE 530 40 CONECT F25 1 C21 CONECT C21 3 F25 C20 C22 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C12 H19 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 F24 C12 CONECT F24 1 C23 CONECT C12 3 C19 C23 O11 CONECT O11 2 C12 C3 CONECT C3 3 O11 N2 N4 CONECT N2 2 C3 C1 CONECT N4 2 C3 C6 CONECT C6 3 N4 N7 C5 CONECT N7 3 C6 N8 HN7 CONECT N8 2 N7 C9 CONECT C9 3 N8 C5 N10 CONECT C5 3 C6 C9 C1 CONECT C1 3 N2 C5 H1 CONECT N10 3 C9 C13 HN10 CONECT C13 4 N10 C18 C14 H13 CONECT C18 4 C13 C17 H18 H18A CONECT C17 4 C18 O16 H17 H17A CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 H15 H15A CONECT C14 4 C13 C15 H14 H14A CONECT H20 1 C20 CONECT H19 1 C19 CONECT H22 1 C22 CONECT HN7 1 N7 CONECT H1 1 C1 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 END HET 530 40 HETNAM 530 6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H HETNAM 2 530 -pyrazolo[3,4-d]pyrimidin-3-amine FORMUL 530 C16 H15 F2 N5 O2 RESIDUE 532 41 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 C4 CONECT O1 1 C2 CONECT S1 2 C18 C19 CONECT C2 3 N1 O1 C3 CONECT N2 2 C3 C4 CONECT C3 4 C2 N2 C5 C16 CONECT N3 3 C4 HN3 HN3A CONECT C4 3 N1 N2 N3 CONECT N4 2 C14 C15 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C5 C9 H10 CONECT C11 3 C9 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N4 C13 H14 CONECT C15 3 N4 C11 H15 CONECT C16 3 C3 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 S1 C17 H18 CONECT C19 3 S1 C16 H19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET 532 41 HETSYN 532 WAY-253284 HETNAM 532 (5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thi HETNAM 2 532 ophen-3-yl)-3,5-dihydro-4H-imidazol-4-one FORMUL 532 C19 H16 N4 O1 S1 RESIDUE 533 46 CONECT F23 1 C19 CONECT C19 3 F23 C18 C20 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 F22 C16 CONECT F22 1 C21 CONECT C16 3 C17 C21 O15 CONECT O15 2 C16 C12 CONECT C12 3 O15 C11 C13 CONECT C11 3 C12 O14 N10 CONECT O14 1 C11 CONECT N10 3 C11 C24 C9 CONECT C24 4 N10 H24 H24A H24B CONECT C9 3 N10 N5 C8 CONECT N5 2 C9 C4 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 C6 CONECT C6 3 C8 N7 H6 CONECT N7 2 C6 C4 CONECT C4 3 N5 N7 N1 CONECT N1 3 C4 C2 HN1 CONECT C2 4 N1 C26 C3 H2 CONECT C26 4 C2 H26 H26A H26B CONECT C3 4 C2 N25 H3 H3A CONECT N25 3 C3 N30 N27 CONECT N30 2 N25 C29 CONECT C29 3 N30 N28 H29 CONECT N28 2 C29 N27 CONECT N27 2 N25 N28 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H13 1 C13 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H29 1 C29 END HET 533 46 HETNAM 533 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(2 HETNAM 2 533 H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H HETNAM 3 533 )-one FORMUL 533 C18 H16 F2 N8 O2 RESIDUE 534 66 CONECT C26 4 C25 H261 H262 H263 CONECT C25 4 C26 C27 C12 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C12 3 C25 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C5 H14 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C5 H10 CONECT C5 3 C14 C10 C3 CONECT C3 3 C5 N1 C4 CONECT N1 2 C3 C2 CONECT C2 3 N1 C1 H2 CONECT C1 3 C2 N2 H1 CONECT N2 2 C1 C4 CONECT C4 3 C3 N2 N3 CONECT N3 3 C4 C9 C6 CONECT C9 4 N3 C8 H91C H92C CONECT C8 4 C9 N4 H81C H82C CONECT C6 4 N3 C7 H61C H62C CONECT C7 4 C6 N4 H71C H72C CONECT N4 3 C8 C7 S1 CONECT S1 4 N4 O1 O2 C15 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C15 3 S1 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 C21 CONECT C21 3 C19 C22 C24 CONECT C22 3 C21 N5 H22 CONECT N5 2 C22 C23 CONECT C23 3 N5 N7 N6 CONECT N7 3 C23 H71N H72N CONECT N6 2 C23 C24 CONECT C24 3 C21 N6 H24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H71N 1 N7 CONECT H72N 1 N7 END HET 534 66 HETNAM 534 5-{3-[(4-{3-[4-(1-methylethyl)phenyl]pyrazin-2-yl}piper HETNAM 2 534 azin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine FORMUL 534 C27 H29 N7 O2 S1 RESIDUE 535 24 CONECT N1 2 C2 C5 CONECT C2 3 N1 N3 S8 CONECT N3 3 C2 C4 C6 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 3 N3 C7 C9 CONECT C7 3 C6 S8 C10 CONECT S8 2 C2 C7 CONECT C9 4 C6 H9 H9A H9B CONECT C10 3 C7 O11 O14 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT O14 1 C10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET 535 24 HETSYN 535 ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate HETNAM 535 ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2 HETNAM 2 535 -carboxylate FORMUL 535 C9 H10 N2 O2 S1 RESIDUE 537 25 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C21 CONECT C4 3 C3 C5 C20 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C11 3 C12 C16 C21 CONECT C12 3 C11 C13 N24 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C20 CONECT C20 3 C4 C16 O22 CONECT C21 3 C3 C11 N23 CONECT O22 1 C20 CONECT N23 2 C21 N24 CONECT N24 3 C12 N23 H24 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H24 1 N24 END HET 537 25 HETNAM 537 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE FORMUL 537 C14 H8 N2 O1 RESIDUE 538 71 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N4 C34 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C33 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 C32 CONECT N11 3 C10 C12 C28 CONECT C12 4 N11 C13 H12 H12A CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C16 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 C25 CONECT C25 3 C24 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 HO27 CONECT C28 3 N11 C29 C30 CONECT C29 4 C28 H29 H29A H29B CONECT C30 3 C28 C31 C32 CONECT C31 4 C30 H31 H31A H31B CONECT C32 3 C10 C30 C33 CONECT C33 3 C7 C32 H33 CONECT C34 3 C3 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 END HET 538 71 HETNAM 538 4'-[(2,3-dimethyl-5-{[(1S)-1-phenylpropyl]carbamoyl}-1H HETNAM 2 538 -indol-1-yl)methyl]biphenyl-2-carboxylic acid FORMUL 538 C34 H32 N2 O3 RESIDUE 53A 48 CONECT N1 3 N3 C6 C1 CONECT N3 3 N1 N4 HN3 CONECT C4 3 C5 S1 N2 CONECT C5 3 C4 C6 C11 CONECT C6 3 N1 C5 C12 CONECT O2 1 C9 CONECT N4 3 N3 C3 HN4 CONECT O3 1 C10 CONECT C10 3 O3 C13 C7 CONECT C13 4 C10 H13 H13A H13B CONECT C7 4 C10 C9 S1 H7 CONECT C9 3 O2 C7 O5 CONECT O5 2 C9 C15 CONECT C15 4 O5 C19 H15 H15A CONECT C19 4 C15 H19 H19A H19B CONECT S1 2 C4 C7 CONECT N2 2 C4 C1 CONECT C11 3 C5 C16 H11 CONECT C16 3 C11 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C6 C17 H12 CONECT C3 3 N4 C1 C8 CONECT C1 3 N1 N2 C3 CONECT C8 3 C3 O1 O4 CONECT O1 1 C8 CONECT O4 2 C8 C14 CONECT C14 4 O4 C18 H14 H14A CONECT C18 4 C14 H18 H18A H18B CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET 53A 48 HETNAM 53A ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl} HETNAM 2 53A -1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxy HETNAM 3 53A late FORMUL 53A C18 H20 N4 O5 S1 RESIDUE 53H 56 CONECT C1 3 C3 N2 O1 CONECT C2 3 N1 N3 H2 CONECT C3 4 C1 C7 N4 H3 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C7 4 C3 C9 C10 C11 CONECT N1 2 C2 C6 CONECT N2 3 C1 S1 HN2 CONECT O1 1 C1 CONECT C8 3 N9 N7 H8 CONECT O2 2 C22 HO2 CONECT N3 2 C2 C4 CONECT C9 4 C7 H9 H9A H9B CONECT C10 4 C7 H10 H10A H10B CONECT C11 4 C7 H11 H11A H11B CONECT N4 3 C3 HN4 HN4A CONECT S1 4 N2 O1A O2A O5 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT O5 2 S1 C25 CONECT C25 4 O5 C24 H25 H25A CONECT C24 4 C25 C23 O4 H24 CONECT C23 4 C24 O3 C22 H23 CONECT O3 2 C23 HO3 CONECT C22 4 O2 C23 C21 H22 CONECT C21 4 C22 O4 N9 H21 CONECT O4 2 C24 C21 CONECT N9 3 C4 C8 C21 CONECT N7 2 C5 C8 CONECT N6 3 C6 HN6 HN6A CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO3 1 O3 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET 53H 56 HETSYN 53H 5'-O-(3,3-Dimethyl-2-aminobutyrylsulfamoyl) adenosine HETNAM 53H 5'-O-[(3-methyl-D-valyl)sulfamoyl]adenosine FORMUL 53H C16 H25 N7 O7 S1 RESIDUE 53I 67 CONECT O30 1 C16 CONECT C16 3 O30 N17 C15 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C25 H1 CONECT C25 3 C19 C26 C24 CONECT C26 3 C25 C27 H2 CONECT C27 3 C26 C28 H3 CONECT C28 3 C27 C29 H4 CONECT C29 3 C28 C24 H5 CONECT C24 3 C25 C29 C20 CONECT C20 4 N17 C24 C21 H6 CONECT C21 3 C20 C22 H7 CONECT C22 3 C21 C23 C37 CONECT C23 4 C22 H8 H9 H10 CONECT C37 4 C22 H11 H12 H13 CONECT C15 3 C16 C14 H14 CONECT C14 3 C15 C13 H15 CONECT C13 3 C14 C10 C31 CONECT C10 3 C13 O11 C07 CONECT O11 2 C10 C12 CONECT C12 4 O11 H16 H17 H18 CONECT C07 3 C10 O08 C06 CONECT O08 2 C07 C09 CONECT C09 4 O08 H19 H20 H21 CONECT C06 3 C07 C05 H22 CONECT C05 3 C06 C04 C31 CONECT C04 4 C05 C03 H23 H24 CONECT C03 3 C04 C32 C02 CONECT C32 3 C03 N33 H25 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 H26 H27 CONECT N36 2 C34 C02 CONECT C02 3 C03 N36 N01 CONECT N01 3 C02 H28 H29 CONECT C31 3 C13 C05 H30 CONECT H1 1 C19 CONECT H2 1 C26 CONECT H3 1 C27 CONECT H4 1 C28 CONECT H5 1 C29 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C37 CONECT H12 1 C37 CONECT H13 1 C37 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C09 CONECT H20 1 C09 CONECT H21 1 C09 CONECT H22 1 C06 CONECT H23 1 C04 CONECT H24 1 C04 CONECT H25 1 C32 CONECT H26 1 N35 CONECT H27 1 N35 CONECT H28 1 N01 CONECT H29 1 N01 CONECT H30 1 C31 END HET 53I 67 HETSYN 53I (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime HETSYN 2 53I thoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2( HETSYN 3 53I 1H)-yl)prop-2-en-1-one HETNAM 53I (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet HETNAM 2 53I hoxyphenyl}-1-[(1R)-1-(2-methylprop-1-en-1-yl)phthalazi HETNAM 3 53I n-2(1H)-yl]prop-2-en-1-one FORMUL 53I C28 H30 N6 O3 RESIDUE 53J 67 CONECT C10 3 C13 C07 O11 CONECT C12 4 O11 H1 H2 H3 CONECT C13 3 C10 C14 C31 CONECT C14 3 C13 C15 H4 CONECT C15 3 C14 C16 H5 CONECT C16 3 C15 N17 O30 CONECT C19 3 N18 C25 H6 CONECT N01 3 C02 H8 H9 CONECT C02 3 N01 C03 N36 CONECT C03 3 C02 C04 C32 CONECT C04 4 C03 C05 H10 H11 CONECT C05 3 C04 C06 C31 CONECT C06 3 C05 C07 H12 CONECT C07 3 C10 C06 O08 CONECT O08 2 C07 C09 CONECT C09 4 O08 H13 H14 H15 CONECT O11 2 C10 C12 CONECT N17 3 C16 N18 C20 CONECT N18 2 C19 N17 CONECT C20 4 N17 C21 C24 H17 CONECT C21 3 C20 C22 H18 CONECT C22 3 C21 C23 C37 CONECT C23 4 C22 H21 H22 H23 CONECT C24 3 C20 C25 C29 CONECT C25 3 C19 C24 C26 CONECT C26 3 C25 C27 H24 CONECT C27 3 C26 C28 H25 CONECT C28 3 C27 C29 H26 CONECT C29 3 C24 C28 H27 CONECT O30 1 C16 CONECT C31 3 C13 C05 H28 CONECT C32 3 C03 N33 H29 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 H30 H31 CONECT N36 2 C02 C34 CONECT C37 4 C22 H32 H33 H34 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C14 CONECT H5 1 C15 CONECT H6 1 C19 CONECT H8 1 N01 CONECT H9 1 N01 CONECT H10 1 C04 CONECT H11 1 C04 CONECT H12 1 C06 CONECT H13 1 C09 CONECT H14 1 C09 CONECT H15 1 C09 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C26 CONECT H25 1 C27 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C31 CONECT H29 1 C32 CONECT H30 1 N35 CONECT H31 1 N35 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C37 END HET 53J 67 HETSYN 53J (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime HETSYN 2 53J thoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2( HETSYN 3 53J 1H)-yl)prop-2-en-1-one HETNAM 53J (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet HETNAM 2 53J hoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazi HETNAM 3 53J n-2(1H)-yl]prop-2-en-1-one FORMUL 53J C28 H30 N6 O3 RESIDUE 53N 30 CONECT C5 3 C6 C1 H5 CONECT C6 3 C5 C7 C17 CONECT C7 3 C6 S8 C16 CONECT C10 4 C9 C11 H10 H10A CONECT C15 3 C9 C16 H15 CONECT C17 3 C6 C18 H17 CONECT C1 3 C5 N2 C19 CONECT N2 3 C1 O3 O4 CONECT O3 1 N2 CONECT O4 1 N2 CONECT S8 2 C7 C9 CONECT C9 3 C10 C15 S8 CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 O13 O14 CONECT O13 2 C12 H13 CONECT O14 1 C12 CONECT C16 3 C7 C15 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C1 C18 H19 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H13 1 O13 END HET 53N 30 HETNAM 53N 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid FORMUL 53N C13 H11 N1 O4 S1 RESIDUE 53R 49 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C18 CONECT C18 3 C25 C19 C17 CONECT C19 3 C18 C14 H19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 O17 C15 CONECT O17 2 C16 C2 CONECT C2 4 O17 H2 H2A H2B CONECT C15 3 C16 C14 H15 CONECT C14 3 C19 C15 C12 CONECT C12 4 C14 C13 C11 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C11 2 C12 C10 CONECT C10 2 C11 C6 CONECT C6 3 C10 C5 C1 CONECT C5 3 C6 C8 N4 CONECT C8 4 C5 H8 H8A H8B CONECT N4 2 C5 C3 CONECT C3 3 N4 N7 N2 CONECT N7 3 C3 HN7 HN7A CONECT N2 2 C3 C1 CONECT C1 3 C6 N2 N9 CONECT N9 3 C1 HN9 HN9A CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET 53R 49 HETNAM 53R 5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-meth HETNAM 2 53R ylpyrimidine-2,4-diamine FORMUL 53R C22 H22 N4 O1 RESIDUE 53S 52 CONECT C6 3 C5 C10 C1 CONECT C5 3 C6 C8 N4 CONECT C2 4 O17 H2 H2A H2B CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C26 C23 CONECT C26 4 C22 H26 H26A H26B CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C18 CONECT C18 3 C25 C19 C17 CONECT C19 3 C18 C14 H19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 O17 C15 CONECT O17 2 C2 C16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C19 C15 C12 CONECT C12 4 C14 C13 C11 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C11 2 C12 C10 CONECT C10 2 C6 C11 CONECT C8 4 C5 H8 H8A H8B CONECT N4 2 C5 C3 CONECT C3 3 N4 N7 N2 CONECT N7 3 C3 HN7 HN7A CONECT N2 2 C3 C1 CONECT C1 3 C6 N2 N9 CONECT N9 3 C1 HN9 HN9A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET 53S 52 HETNAM 53S 5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1- HETNAM 2 53S yl]-6-methylpyrimidine-2,4-diamine FORMUL 53S C23 H24 N4 O1 RESIDUE 53T 55 CONECT N2 2 C1 C3 CONECT C8 4 C5 H8 H8A H8B CONECT C10 2 C11 C6 CONECT C11 2 C10 C12 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C1 3 N2 C6 N9 CONECT C2 4 O17 H2 H2A H2B CONECT C3 3 N2 N4 N7 CONECT C5 3 C8 C6 N4 CONECT C6 3 C10 C1 C5 CONECT C26 4 C21 H26 H26A H26B CONECT C21 3 C26 C20 C22 CONECT C20 3 C21 C25 H20 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C27 C24 CONECT C27 4 C23 H27 H27A H27B CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C18 CONECT C18 3 C25 C19 C17 CONECT C19 3 C18 C14 H19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 O17 C15 CONECT O17 2 C2 C16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C12 C19 C15 CONECT N4 2 C3 C5 CONECT N7 3 C3 HN7 HN7A CONECT N9 3 C1 HN9 HN9A CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H15 1 C15 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET 53T 55 HETNAM 53T 5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1- HETNAM 2 53T yn-1-yl]-6-methylpyrimidine-2,4-diamine FORMUL 53T C24 H26 N4 O1 RESIDUE 53U 51 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 C1 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT C1 4 C2 C16 H1 H1A CONECT C16 3 C1 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C21 3 C16 C20 H21 CONECT C18 3 C17 C19 H18 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 H19 CONECT N2 3 C3 C7 C4 CONECT C7 4 N2 C8 C6 H7 CONECT C8 3 C7 O2 N3 CONECT O2 1 C8 CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 N2 C5 H4 H4A CONECT N3 3 C8 C9 HN3 CONECT C9 4 N3 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 53U 51 HETSYN 53U (2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-(phenylmethy HETSYN 2 53U l)pyrrolidine-2-carboxamide HETNAM 53U D-phenylalanyl-N-benzyl-L-prolinamide FORMUL 53U C21 H25 N3 O2 RESIDUE 53V 55 CONECT C1 3 C6 N2 N9 CONECT C2 4 O17 H2 H2A H2B CONECT C3 3 N4 N7 N2 CONECT C6 3 C1 C10 C5 CONECT C12 4 C13 C14 C11 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C25 C19 CONECT C26 4 C20 H26 H26A H26B CONECT C20 3 C26 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H27 H27A H27B CONECT C25 3 C18 C20 C24 CONECT C19 3 C14 C18 H19 CONECT O17 2 C2 C16 CONECT C11 2 C12 C10 CONECT C10 2 C6 C11 CONECT C5 3 C6 C8 N4 CONECT C8 4 C5 H8 H8A H8B CONECT N4 2 C3 C5 CONECT N7 3 C3 HN7 HN7A CONECT N2 2 C1 C3 CONECT N9 3 C1 HN9 HN9A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H19 1 C19 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET 53V 55 HETNAM 53V 5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1- HETNAM 2 53V yn-1-yl]-6-methylpyrimidine-2,4-diamine FORMUL 53V C24 H26 N4 O1 RESIDUE 53Z 40 CONECT CAJ 4 CAH NAT H1 H2 CONECT CAH 4 CAJ CAI H3 H4 CONECT CAI 4 CAH CAK H5 H6 CONECT CAK 4 CAI NAT H7 H8 CONECT NAT 3 CAJ CAK C CONECT C 3 NAT O CA CONECT O 1 C CONECT CA 4 C N H9 H10 CONECT N 3 CA CAP H11 CONECT CAP 3 N OAB NAO CONECT OAB 1 CAP CONECT NAO 3 CAP CAM H12 CONECT CAM 4 NAO CAS H13 H14 CONECT CAS 3 CAM CAF CAG CONECT CAF 3 CAS CAD H15 CONECT CAD 3 CAF CAR H16 CONECT CAR 3 CAD NAA CAE CONECT NAA 3 CAR H17 H18 CONECT CAE 3 CAR CAG H19 CONECT CAG 3 CAS CAE H20 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 CAI CONECT H6 1 CAI CONECT H7 1 CAK CONECT H8 1 CAK CONECT H9 1 CA CONECT H10 1 CA CONECT H11 1 N CONECT H12 1 NAO CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 CAF CONECT H16 1 CAD CONECT H17 1 NAA CONECT H18 1 NAA CONECT H19 1 CAE CONECT H20 1 CAG END HET 53Z 40 HETNAM 53Z 1-(4-aminobenzyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]ure HETNAM 2 53Z a FORMUL 53Z C14 H20 N4 O2 RESIDUE 540 42 CONECT C1 4 C2 H1 H1A H1B CONECT F1 1 C12 CONECT N1 2 C3 C4 CONECT O1 2 C14 C18 CONECT C2 3 C1 C3 C6 CONECT N2 2 C7 C8 CONECT C3 3 N1 C2 H3 CONECT N3 3 C7 C9 C10 CONECT C4 3 N1 C5 H4 CONECT N4 2 C15 C16 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 C7 CONECT C7 3 N2 N3 C6 CONECT C8 3 N2 C9 C19 CONECT C9 3 N3 C8 C16 CONECT C10 3 N3 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 F1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 O1 C13 C15 CONECT C15 3 N4 C10 C14 CONECT C16 3 N4 C9 C17 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 O1 H18 H18A H18B CONECT C19 4 C8 H19 H19A H19B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET 540 42 HETNAM 540 8-fluoro-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl HETNAM 2 540 )imidazo[1,5-a]quinoxaline FORMUL 540 C19 H17 F1 N4 O1 RESIDUE 541 59 CONECT C20 3 C1 C22 H20 CONECT C1 3 C20 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C21 H3 CONECT C21 3 C3 C22 C7 CONECT C22 3 C20 C21 N1 CONECT N1 2 C22 C5 CONECT C4 4 C5 H41 H42 H43 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C21 C6 C8 CONECT C8 4 C7 O2 H81 H82 CONECT C9 3 O2 C10 C14 CONECT O2 2 C8 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 C16 C19 H151 H152 CONECT C16 4 C12 C15 C17 C18 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O3 N3 CONECT O3 1 C18 CONECT C19 4 C15 N3 H191 H192 CONECT C23 4 C24 C25 N3 H23 CONECT C24 3 C23 N2 O4 CONECT N2 3 C24 O1 HN2 CONECT O1 2 N2 HO1 CONECT O4 1 C24 CONECT C25 4 C23 H251 H252 H253 CONECT N3 3 C18 C19 C23 CONECT H20 1 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 C23 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET 541 59 HETNAM 541 (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN HETNAM 2 541 -4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE FORMUL 541 C25 H27 N3 O4 RESIDUE 542 64 CONECT F30 1 C29 CONECT C29 3 F30 C26 C28 CONECT C26 3 C29 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C24 H27 CONECT C24 3 C25 C27 C22 CONECT C22 3 C24 C21 C23 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C33 H23 CONECT C33 3 C23 O34 C31 CONECT O34 2 C33 HO34 CONECT C31 3 C33 O32 C20 CONECT O32 2 C31 HO32 CONECT C20 3 C21 C31 C18 CONECT C18 3 C20 O19 N17 CONECT O19 1 C18 CONECT N17 3 C18 C16 HN17 CONECT C16 4 N17 C15 H16 H16A CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C6 H14 CONECT C6 4 C14 C4 O13 H6 CONECT C4 4 C6 O5 C2 H4 CONECT O5 2 C4 HO5 CONECT C2 4 C4 O3 C1 H2 CONECT O3 2 C2 HO3 CONECT O13 2 C6 C1 CONECT C1 4 C2 O13 N10 H1 CONECT N10 3 C1 C9 C11 CONECT C9 3 N10 N8 H9 CONECT C11 3 N10 N40 C12 CONECT N40 2 C11 C39 CONECT C39 3 N40 N38 H39 CONECT N38 2 C39 C35 CONECT C35 3 N38 C12 N7 CONECT C12 3 C11 C35 N8 CONECT N8 2 C9 C12 CONECT N7 3 C35 C36 HN7 CONECT C36 4 N7 H36 H36A H36B CONECT H26 1 C26 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HO34 1 O34 CONECT HO32 1 O32 CONECT HN17 1 N17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H39 1 C39 CONECT HN7 1 N7 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 542 64 HETNAM 542 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminop HETNAM 2 542 urin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2 HETNAM 3 542 ,3-dihydroxy-benzamide FORMUL 542 C26 H25 F1 N6 O6 RESIDUE 543 28 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT O5 3 CA HO51 HO52 CONECT O6 3 CA HO61 HO62 CONECT C1 4 C2 O H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT O 3 CA C1 HO CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO 1 O END HET 543 28 HETNAM 543 CALCIUM ION, 6 WATERS PLUS ETHANOL COORDINATED FORMUL 543 C2 H18 Ca1 O7 2+ RESIDUE 544 68 CONECT N 3 CA C1A HN CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ HE11 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C3A CONECT C1A 3 N C1F C1B CONECT C1F 3 C1A C1G H1F1 CONECT C1B 4 C1A H1B1 H1B2 H1B3 CONECT C1H 3 C1I C1M C1G CONECT C1I 3 C1H C1J H1I1 CONECT C1J 3 C1I C1K H1J1 CONECT C1K 3 C1J C1L H1K1 CONECT C1L 3 C1K C1M H1L1 CONECT C1M 3 C1H C1L H1M1 CONECT C1G 3 C1F C1H O1G CONECT O1G 1 C1G CONECT O3F 2 C3G C3D CONECT C3G 3 O3F N3H C3I CONECT N3H 2 C3G C3C CONECT C3C 3 N3H C3D C3B CONECT C3D 3 O3F C3C C3E CONECT C3E 4 C3D H3E1 H3E2 H3E3 CONECT C3I 3 C3G C3N C3J CONECT C3N 3 C3I C3M H3N1 CONECT C3M 3 C3N C3L H3M1 CONECT C3L 3 C3M C3K H3L1 CONECT C3K 3 C3L C3J H3K1 CONECT C3J 3 C3I C3K H3J1 CONECT C3A 4 OH C3B H3A1 H3A2 CONECT C3B 4 C3C C3A H3B1 H3B2 CONECT O2 1 C CONECT O1 2 C HO11 CONECT C 3 CA O2 O1 CONECT HN 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE2 CONECT H1F1 1 C1F CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H1I1 1 C1I CONECT H1J1 1 C1J CONECT H1K1 1 C1K CONECT H1L1 1 C1L CONECT H1M1 1 C1M CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3E3 1 C3E CONECT H3N1 1 C3N CONECT H3M1 1 C3M CONECT H3L1 1 C3L CONECT H3K1 1 C3K CONECT H3J1 1 C3J CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HO11 1 O1 END HET 544 68 HETSYN 544 GW409544 HETNAM 544 2-(1-METHYL-3-OXO-3-PHENYL-PROPYLAMINO)-3-{4-[2-(5-METH HETNAM 2 544 YL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID FORMUL 544 C31 H30 N2 O5 RESIDUE 545 66 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C12 H7 CONECT C12 3 C7 C11 O13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C14 CONECT C14 4 C9 C15 H141 H142 CONECT C15 4 C14 C17 N16 H15 CONECT C17 3 C15 N19 O18 CONECT N19 3 C17 C20 H19 CONECT C20 4 N19 C21 C6 H20 CONECT C21 3 C20 O23 O22 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT O18 1 C17 CONECT N16 3 C15 H161 H162 CONECT O22 1 C21 CONECT C6 4 C20 N5 C1 H6 CONECT N5 3 C6 C4 O28 CONECT C4 4 N5 C3 H41 H42 CONECT C3 4 C4 C2 O32 H3 CONECT C2 4 C3 C1 O29 C30 CONECT C1 4 C6 C2 O64 H1 CONECT O28 2 N5 H28 CONECT O32 2 C3 H32 CONECT O29 2 C2 H29 CONECT C30 4 C2 O31 H301 H302 CONECT O31 2 C30 H31 CONECT O64 2 C1 H64 CONECT O13 2 C12 H13 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H6 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H28 1 O28 CONECT H32 1 O32 CONECT H29 1 O29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 CONECT H64 1 O64 CONECT H13 1 O13 END HET 545 66 HETSYN 545 SB-243545 HETNAM 545 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5- HETNAM 2 545 TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC AC HETNAM 3 545 ID BUTYL ESTER FORMUL 545 C21 H33 N3 O9 RESIDUE 546 41 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C4 C5 CONECT O1 2 C14 C15 CONECT C2 3 C1 C3 C6 CONECT N2 2 C7 C8 CONECT C3 3 C2 C4 H3 CONECT N3 3 C7 C9 C10 CONECT C4 3 N1 C3 H4 CONECT N4 2 C10 C14 CONECT C5 3 N1 C6 H5 CONECT N5 2 C11 C16 CONECT C6 3 C2 C5 C7 CONECT C7 3 N2 N3 C6 CONECT C8 3 N2 C9 C18 CONECT C9 3 N3 C8 C16 CONECT C10 3 N3 N4 C11 CONECT C11 3 N5 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 O1 N4 C13 CONECT C15 4 O1 H15 H15A H15B CONECT C16 3 N5 C9 C17 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C8 H18 H18A H18B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET 546 41 HETNAM 546 2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[ HETNAM 2 546 1,5-a]pyrido[3,2-e]pyrazine FORMUL 546 C18 H17 N5 O1 RESIDUE 547 56 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 O9 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 N34 CONECT C6 3 C1 C5 H6 CONECT O9 2 C3 C10 CONECT C10 3 O9 C11 C23 CONECT C11 3 C4 C10 C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C23 3 C10 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT N34 3 C5 C35 HN34 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 N39 H361 H362 CONECT N39 3 C36 C42 C46 CONECT C42 4 N39 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 3 C43 C45 HN44 CONECT C45 4 N44 C46 H451 H452 CONECT C46 4 N39 C45 H461 H462 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN34 1 N34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HN44 1 N44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 END HET 547 56 HETSYN 547 FURANOPYRIDINE 8 HETNAM 547 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDI HETNAM 2 547 N-4-AMINE FORMUL 547 C25 H26 N4 O1 RESIDUE 548 41 CONECT C1 4 C2 H1 H1A H1B CONECT F1 1 C18 CONECT N1 2 C3 C4 CONECT CL1 1 C14 CONECT C2 3 C1 C3 C6 CONECT F2 1 C18 CONECT N2 2 C7 C8 CONECT C3 3 N1 C2 H3 CONECT F3 1 C18 CONECT N3 3 C7 C9 C10 CONECT C4 3 N1 C5 H4 CONECT N4 2 C15 C16 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 C7 CONECT C7 3 N2 N3 C6 CONECT C8 3 N2 C9 C19 CONECT C9 3 N3 C8 C16 CONECT C10 3 N3 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 CL1 C13 C15 CONECT C15 3 N4 C10 C14 CONECT C16 3 N4 C9 C17 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 F1 F2 F3 C12 CONECT C19 4 C8 H19 H19A H19B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET 548 41 HETNAM 548 6-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifl HETNAM 2 548 uoromethyl)imidazo[1,5-a]quinoxaline FORMUL 548 C19 H14 Cl1 F3 N4 RESIDUE 54D 15 CONECT O8 1 C6 CONECT C6 3 O8 O7 C2 CONECT O7 2 C6 C9 CONECT C9 4 O7 H9 H9A H9B CONECT C2 3 C6 S3 C1 CONECT S3 2 C2 C4 CONECT C4 3 S3 C5 H4 CONECT C5 3 C4 C1 H5 CONECT C1 3 C2 C5 H1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 END HET 54D 15 HETNAM 54D methyl thiophene-2-carboxylate FORMUL 54D C6 H6 O2 S1 RESIDUE 54F 24 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 OAK CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N8 3 C9 HN8 HN8A CONECT C9 3 N8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 OAK CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT OAK 2 C2 C11 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 54F 24 HETNAM 54F 3-(pyridin-2-yloxy)aniline FORMUL 54F C11 H10 N2 O1 RESIDUE 54H 53 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CG2 4 CB HG2 HG2A HG2B CONECT CB 4 CG2 CG1 CA HB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CA 4 CB N C HA CONECT N 3 CA HN HNA CONECT C 3 CA O NAP CONECT O 1 C CONECT NAP 3 C SBD HNAP CONECT SBD 4 NAP OAF OAG O5' CONECT OAF 1 SBD CONECT OAG 1 SBD CONECT O5' 2 SBD C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN6 HN6A CONECT H8 1 C8 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HB 1 CB CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HNAP 1 NAP CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET 54H 53 HETSYN 54H 5'-O-(3-Methyl-2-aminobutyrylsulfamoyl) adenosine HETNAM 54H 5'-O-(D-valylsulfamoyl)adenosine FORMUL 54H C15 H23 N7 O7 S1 RESIDUE 54M 46 CONECT C15 4 O14 H151 H152 H153 CONECT O14 2 C15 C2 CONECT C2 3 O14 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 C7 CONECT C7 4 C5 C19 N16 C8 CONECT C19 4 C7 C14 H191 H192 CONECT C17 3 N16 N20 C14 CONECT N16 2 C7 C17 CONECT N20 3 C17 H201 H202 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 C21 CONECT C21 3 C12 C26 C22 CONECT C14 4 C19 C17 H141 H142 CONECT C26 3 C21 N21 H26 CONECT N21 2 C26 C24 CONECT C24 3 N21 N23 H24 CONECT N23 2 C24 C22 CONECT C22 3 C21 N23 H22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H24 1 C24 END HET 54M 46 HETNAM 54M (5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4 HETNAM 2 54M -dihydropyrrol-2-amine FORMUL 54M C21 H20 N4 O1 RESIDUE 550 55 CONECT O1 1 C6 CONECT O2 2 N1 HO2 CONECT O3 2 C4 C7 CONECT O4 1 C4 CONECT O5 2 C11 C14 CONECT C1 4 C2 C3 C6 H1 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C1 C2 H3 H3A CONECT C4 3 O3 O4 C2 CONECT C5 4 C2 C8 H5 H5A CONECT C6 3 O1 C1 N1 CONECT N1 3 O2 C6 HN1 CONECT C7 4 O3 H7 H7A H7B CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 O5 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 O5 C15 H14 H14A CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N2 C24 CONECT N2 2 C17 C19 CONECT C18 3 C15 C19 C23 CONECT C19 3 N2 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 C17 H24 H24A H24B CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET 550 55 HETNAM 550 methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquin HETNAM 2 550 olin-4-yl)methoxy]benzyl}cyclopropanecarboxylate FORMUL 550 C24 H24 N2 O5 RESIDUE 552 44 CONECT CL11 1 C10 CONECT C10 3 CL11 N09 C12 CONECT N09 2 C10 C08 CONECT C12 3 C10 N23 C13 CONECT N23 3 C12 C15 C24 CONECT C15 4 N23 C16 C14 H15 CONECT C16 3 C15 N18 O17 CONECT N18 3 C16 C22 C19 CONECT C22 4 N18 C21 H22 H22A CONECT C21 4 C22 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 N18 C20 H19 H19A CONECT O17 1 C16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT C24 3 N23 O25 C08 CONECT O25 1 C24 CONECT C08 3 N09 C24 O07 CONECT O07 2 C08 C06 CONECT C06 4 O07 C05 H06 H06A CONECT C05 3 C06 C04 C26 CONECT C04 3 C05 C03 H04 CONECT C03 3 C04 C02 H03 CONECT C26 3 C05 C27 H26 CONECT C27 3 C26 C02 H27 CONECT C02 3 C03 C27 F01 CONECT F01 1 C02 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H04 1 C04 CONECT H03 1 C03 CONECT H26 1 C26 CONECT H27 1 C27 END HET 552 44 HETNAM 552 (6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-y HETNAM 2 552 lcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one FORMUL 552 C19 H17 Cl1 F1 N3 O3 RESIDUE 553 34 CONECT O19 1 C15 CONECT C15 3 O19 N14 C10 CONECT N14 3 C15 C13 HN14 CONECT C13 4 N14 C12 H13 H13A CONECT C12 4 C13 C16 C11 H12 CONECT C16 4 C12 C17 H16 H16A CONECT C17 4 C16 F18 H17 H17A CONECT F18 1 C17 CONECT C11 3 C12 N8 C10 CONECT N8 3 C11 C7 HN8 CONECT C10 3 C15 C11 C9 CONECT C9 3 C10 C7 H9 CONECT C7 3 N8 C9 C5 CONECT C5 3 C7 C6 N4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 N2 H1 CONECT N4 2 C5 C3 CONECT C3 3 N4 N2 N20 CONECT N2 2 C1 C3 CONECT N20 3 C3 HN20 HN2A CONECT HN14 1 N14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT HN8 1 N8 END HET 553 34 HETNAM 553 (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6, HETNAM 2 553 7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one FORMUL 553 C13 H14 F1 N5 O1 RESIDUE 555 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 C17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O1 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1 2 C14 HO1 CONECT C17 3 C7 N1 H17 CONECT N1 2 C17 O2 CONECT O2 2 N1 HO2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO1 1 O1 CONECT H17 1 C17 CONECT HO2 1 O2 END HET 555 33 HETNAM 555 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME FORMUL 555 C17 H13 N1 O2 RESIDUE 556 23 CONECT CAF 4 CAE CAK H1 H2 CONECT CAE 4 CAF CAG H3 H4 CONECT CAG 4 CAE NAM H5 H6 CONECT NAM 3 CAG CAK CAL CONECT CAK 3 CAF NAM NAH CONECT NAH 2 CAK CAD CONECT CAD 3 NAH CAL H7 CONECT CAL 3 NAM CAD CAJ CONECT CAJ 3 CAL SAI CAC CONECT SAI 2 CAJ CAB CONECT CAB 3 SAI CAA H8 CONECT CAA 3 CAB CAC H9 CONECT CAC 3 CAJ CAA H10 CONECT H1 1 CAF CONECT H2 1 CAF CONECT H3 1 CAE CONECT H4 1 CAE CONECT H5 1 CAG CONECT H6 1 CAG CONECT H7 1 CAD CONECT H8 1 CAB CONECT H9 1 CAA CONECT H10 1 CAC END HET 556 23 HETNAM 556 3-(thiophen-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol HETNAM 2 556 e FORMUL 556 C10 H10 N2 S1 RESIDUE 557 49 CONECT C1 3 C5 C12 H1 CONECT C2 3 C3 C12 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 3 C1 C4 H5 CONECT C6 4 C4 C7 C9 H6 CONECT C7 4 C6 H7 H7A H7B CONECT C9 4 C6 N10 H9 H9A CONECT N10 3 C9 S11 HN10 CONECT S11 4 N10 O24 C25 O28 CONECT C12 3 C1 C2 N13 CONECT N13 3 C12 N14 C17 CONECT N14 2 N13 C15 CONECT C15 3 N14 C16 C18 CONECT C16 3 C15 C17 C23 CONECT C17 3 N13 C16 H17 CONECT C18 4 C15 F19 F20 F21 CONECT F19 1 C18 CONECT F20 1 C18 CONECT F21 1 C18 CONECT O22 2 C23 HO22 CONECT C23 4 C16 O22 H23 H23A CONECT O24 1 S11 CONECT C25 4 S11 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT O28 1 S11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN10 1 N10 CONECT H17 1 C17 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 557 49 HETSYN 557 (R)-N-(2-(4-(4-(hydroxymethyl)-3-(trifluoromethyl)-1H-p HETSYN 2 557 yrazol-1-yl)phenyl)propyl)propane-2-sulfonamide HETNAM 557 N-[(2S)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1H- HETNAM 2 557 pyrazol-1-yl]phenyl}propyl]propane-2-sulfonamide FORMUL 557 C17 H22 F3 N3 O3 S1 RESIDUE 558 51 CONECT CAU 3 CAT CAO H1 CONECT CAT 3 CAU CAS H2 CONECT CAS 3 CAT NBA NAR CONECT NBA 3 CAS H3 H4 CONECT NAR 2 CAS CAQ CONECT CAQ 3 NAR CAO H5 CONECT CAO 3 CAU CAQ CAM CONECT CAM 3 CAO CAN CAL CONECT CAN 3 CAM CAC H6 CONECT CAC 3 CAN CAB NAD CONECT CAL 3 CAM CAK H7 CONECT CAK 3 CAL CAB H8 CONECT CAB 3 CAC CAK NAA CONECT NAA 3 CAB CAJ CAG CONECT CAJ 3 NAA CBC NAI CONECT CBC 4 CAJ H9 H10 H11 CONECT NAI 2 CAJ NAH CONECT NAH 2 NAI CAG CONECT CAG 3 NAA NAH CAF CONECT CAF 4 CAG CBB CAE H12 CONECT CBB 4 CAF H13 H14 H15 CONECT CAE 4 CAF NAD H16 H17 CONECT NAD 3 CAC CAE CAP CONECT CAP 3 NAD CAV CAZ CONECT CAV 3 CAP CAW H18 CONECT CAW 3 CAV CAX H19 CONECT CAX 3 CAW CLB CAY CONECT CLB 1 CAX CONECT CAY 3 CAX CAZ H20 CONECT CAZ 3 CAP CAY H21 CONECT H1 1 CAU CONECT H2 1 CAT CONECT H3 1 NBA CONECT H4 1 NBA CONECT H5 1 CAQ CONECT H6 1 CAN CONECT H7 1 CAL CONECT H8 1 CAK CONECT H9 1 CBC CONECT H10 1 CBC CONECT H11 1 CBC CONECT H12 1 CAF CONECT H13 1 CBB CONECT H14 1 CBB CONECT H15 1 CBB CONECT H16 1 CAE CONECT H17 1 CAE CONECT H18 1 CAV CONECT H19 1 CAW CONECT H20 1 CAY CONECT H21 1 CAZ END HET 558 51 HETNAM 558 5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H- HETNAM 2 558 [1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2 HETNAM 3 558 -amine FORMUL 558 C23 H21 Cl1 N6 RESIDUE 559 51 CONECT CAU 3 CAT CAO H1 CONECT CAT 3 CAU CAS H2 CONECT CAS 3 CAT NBA NAR CONECT NBA 3 CAS H3 H4 CONECT NAR 2 CAS CAQ CONECT CAQ 3 NAR CAO H5 CONECT CAO 3 CAU CAQ CAM CONECT CAM 3 CAO CAN CAL CONECT CAN 3 CAM CAC H6 CONECT CAC 3 CAN CAB NAD CONECT CAL 3 CAM CAK H7 CONECT CAK 3 CAL CAB H8 CONECT CAB 3 CAC CAK NAA CONECT NAA 3 CAB CAJ CAG CONECT CAJ 3 NAA CBC NAI CONECT CBC 4 CAJ H9 H10 H11 CONECT NAI 2 CAJ NAH CONECT NAH 2 NAI CAG CONECT CAG 3 NAA NAH CAF CONECT CAF 4 CAG CBB CAE H12 CONECT CBB 4 CAF H13 H14 H15 CONECT CAE 4 CAF NAD H16 H17 CONECT NAD 3 CAC CAE CAP CONECT CAP 3 NAD CAV CAZ CONECT CAV 3 CAP CAW H18 CONECT CAW 3 CAV CAX H19 CONECT CAX 3 CAW CLB CAY CONECT CLB 1 CAX CONECT CAY 3 CAX CAZ H20 CONECT CAZ 3 CAP CAY H21 CONECT H1 1 CAU CONECT H2 1 CAT CONECT H3 1 NBA CONECT H4 1 NBA CONECT H5 1 CAQ CONECT H6 1 CAN CONECT H7 1 CAL CONECT H8 1 CAK CONECT H9 1 CBC CONECT H10 1 CBC CONECT H11 1 CBC CONECT H12 1 CAF CONECT H13 1 CBB CONECT H14 1 CBB CONECT H15 1 CBB CONECT H16 1 CAE CONECT H17 1 CAE CONECT H18 1 CAV CONECT H19 1 CAW CONECT H20 1 CAY CONECT H21 1 CAZ END HET 559 51 HETNAM 559 5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H- HETNAM 2 559 [1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2 HETNAM 3 559 -amine FORMUL 559 C23 H21 Cl1 N6 RESIDUE 55A 83 CONECT C27 3 O27 C28 N27 CONECT O27 1 C27 CONECT C28 4 C27 H28 H28A H28B CONECT N27 3 C27 C22 HN27 CONECT C22 4 N27 C21 C23 H22 CONECT C21 3 C22 O22 N20 CONECT O22 1 C21 CONECT C23 4 C22 C25 H23 H23A CONECT C25 4 C23 C24 C26 H25 CONECT C24 4 C25 H24 H24A H24B CONECT C26 4 C25 H26 H26A H26B CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 N11 C5 O9 O10 CONECT O9 1 S8 CONECT O10 1 S8 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN27 1 N27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET 55A 83 HETNAM 55A N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfony HETNAM 2 55A l)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2- HETNAM 3 55A yl]-L-leucinamide FORMUL 55A C30 H42 N4 O5 S2 RESIDUE 55E 35 CONECT O3 1 C2 CONECT C2 3 O3 N4 N1 CONECT N4 2 C2 C5 CONECT C5 3 N4 C6 C7 CONECT C6 3 C5 C21 C15 CONECT C21 3 C6 C19 H21 CONECT C19 3 C21 C20 C17 CONECT C20 4 C19 H20 H20A H20B CONECT C17 3 C19 O18 C16 CONECT O18 2 C17 HO18 CONECT C16 3 C17 C15 H16 CONECT C15 3 C6 C16 H15 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 N1 C9 CONECT N1 2 C2 C8 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HO18 1 O18 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 END HET 55E 35 HETNAM 55E 4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-on HETNAM 2 55E e FORMUL 55E C17 H14 N2 O2 RESIDUE 55F 42 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 N6 C10 CONECT N6 2 C1 C5 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C5 C9 H10 CONECT C11 3 C9 C12 N15 CONECT C12 3 C11 N13 C16 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 N22 CONECT N15 3 C11 C14 H15 CONECT C16 3 C12 C17 N21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 F24 CONECT C20 3 C19 N21 C23 CONECT N21 2 C16 C20 CONECT N22 3 C14 C25 HN22 CONECT C23 4 C20 H23 H23A H23B CONECT F24 1 C19 CONECT C25 3 N22 O26 C27 CONECT O26 1 C25 CONECT C27 4 C25 H27 H27A H27B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H15 1 N15 END HET 55F 42 HETNAM 55F N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl- HETNAM 2 55F 1H-imidazol-2-yl]acetamide FORMUL 55F C19 H15 F1 N6 O1 RESIDUE 55V 50 CONECT C1P 4 O1O H1P H1PA H1PB CONECT O1O 2 C1P C1N CONECT C1N 3 O1O C1M C1Q CONECT C1M 3 C1N C1L H1M CONECT C1Q 3 C1N O1V C1R CONECT O1V 2 C1Q C1W CONECT C1W 4 O1V H1W H1WA H1WB CONECT C1R 3 C1Q O1T C1S CONECT O1T 2 C1R C1U CONECT C1U 4 O1T H1U H1UA H1UB CONECT C1S 3 C1R C1L H1S CONECT C1L 3 C1M C1S C1J CONECT C1J 4 C1L C1K C1X C1I CONECT C1K 4 C1J H1K H1KA H1KB CONECT C1X 4 C1J H1X H1XA H1XB CONECT C1I 2 C1J C1H CONECT C1H 2 C1I C5 CONECT C5 3 C1H C4 C6 CONECT C4 3 C5 C1Y N3 CONECT C1Y 4 C4 H1Y H1YA H1YB CONECT N3 2 C4 C2 CONECT C2 3 N3 N1Z N1 CONECT N1Z 3 C2 HN1Z HN1A CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N1G CONECT N1G 3 C6 HN1G HN1B CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H1PB 1 C1P CONECT H1M 1 C1M CONECT H1W 1 C1W CONECT H1WA 1 C1W CONECT H1WB 1 C1W CONECT H1U 1 C1U CONECT H1UA 1 C1U CONECT H1UB 1 C1U CONECT H1S 1 C1S CONECT H1K 1 C1K CONECT H1KA 1 C1K CONECT H1KB 1 C1K CONECT H1X 1 C1X CONECT H1XA 1 C1X CONECT H1XB 1 C1X CONECT H1Y 1 C1Y CONECT H1YA 1 C1Y CONECT H1YB 1 C1Y CONECT HN1Z 1 N1Z CONECT HN1A 1 N1Z CONECT HN1G 1 N1G CONECT HN1B 1 N1G END HET 55V 50 HETSYN 55V 2,4-Diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6 HETSYN 2 55V -methylpyrimidine HETNAM 55V 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn HETNAM 2 55V -1-yl]pyrimidine-2,4-diamine FORMUL 55V C19 H24 N4 O3 RESIDUE 561 58 CONECT C1 3 C2 C3 C6 CONECT C2 3 C1 C5 O2 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C7 C21 CONECT C5 3 C2 C7 H5 CONECT C6 3 C1 C8 C9 CONECT C7 3 C4 C5 O1 CONECT C8 3 C6 O2 H8 CONECT O1 2 C7 HO1 CONECT O2 2 C2 C8 CONECT C21 3 C4 O4 O5 CONECT O4 1 C21 CONECT O5 2 C21 HO5 CONECT C9 4 C6 N3 C10 H9 CONECT N3 3 C9 N1 HN3 CONECT N1 3 N3 N2 HN1 CONECT N2 3 N1 C10 C33 CONECT C10 4 C9 N2 H101 H102 CONECT C31 4 C32 C33 H311 H312 CONECT C32 4 C31 C34 H321 H322 CONECT C33 4 N2 C31 H331 H332 CONECT C34 3 C32 O11 N11 CONECT O11 1 C34 CONECT N11 3 C34 C42 HN11 CONECT C41 3 C46 C50 H41 CONECT C42 3 N11 C44 C45 CONECT C43 3 C44 C47 H43 CONECT C44 3 C42 C43 H44 CONECT C45 3 C42 C46 C48 CONECT C46 3 C41 C45 C47 CONECT C47 3 C43 C46 H47 CONECT C48 3 C45 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C41 C49 H50 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT H9 1 C9 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN11 1 N11 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 END HET 561 58 HETNAM 561 6-HYDROXY-3-{(4R)-1-[4-(1-NAPHTHYLAMINO)-4-OXOBUTYL]-1, HETNAM 2 561 2,3-TRIAZOLIDIN-4-YL}-1-BENZOFURAN-5-CARBOXYLIC ACID FORMUL 561 C25 H24 N4 O5 RESIDUE 564 55 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C11 C9 CONECT C11 3 C2 C10 H11 CONECT C15 3 C16 C20 C14 CONECT C16 4 C15 C17 C23 C24 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C25 C26 CONECT C20 3 C15 C19 C21 CONECT C23 4 C16 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT C25 4 C19 H251 H252 H253 CONECT C26 4 C19 H261 H262 H263 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C13 3 C14 C22 C12 CONECT C14 3 C15 C13 H14 CONECT C21 3 C20 C22 H21 CONECT C22 3 C13 C21 H22 CONECT C12 3 C7 C13 O3 CONECT O3 1 C12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 END HET 564 55 HETSYN 564 CD564 HETNAM 564 6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-2- HETNAM 2 564 CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID FORMUL 564 C26 H26 O3 RESIDUE 565 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F10 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F9 CONECT C6 3 C1 C5 F44 CONECT F9 1 C5 CONECT F10 1 C2 CONECT C11 4 C3 C12 H111 H112 CONECT C12 4 C11 C15 N20 H12 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 N19 O22 CONECT N19 3 C16 C25 C30 CONECT N20 3 C12 H201 H202 CONECT O22 1 C16 CONECT C25 4 N19 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 C30 O42 CONECT C30 4 N19 C29 C37 H30 CONECT C37 4 C30 H371 H372 H373 CONECT O42 1 C29 CONECT F44 1 C6 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET 565 44 HETNAM 565 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL] HETNAM 2 565 -3-METHYL-1,4-DIAZEPAN-2-ONE FORMUL 565 C16 H20 F3 N3 O2 RESIDUE 566 43 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 N19 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C15 3 C16 N19 O38 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C33 H17 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C3 C15 C18 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 N35 CONECT C33 3 C17 N35 O37 CONECT N35 3 C29 C33 HN35 CONECT O37 1 C33 CONECT O38 1 C15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN35 1 N35 END HET 566 43 HETNAM 566 (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMI HETNAM 2 566 DE FORMUL 566 C17 H22 N2 O2 RESIDUE 567 72 CONECT C4 3 C11 C3 C12 CONECT C14 3 C5 O1 N5 CONECT C5 4 C14 C1 N4 H5 CONECT C6 3 C11 C10 H6 CONECT C11 3 C4 C6 H11 CONECT C7 3 C10 C3 H7 CONECT C8 3 C9 O7 O6 CONECT C13 3 N7 C12 H13 CONECT N1 3 C26 HN1 HN1A CONECT N2 2 C26 HN2 CONECT N3 3 C2 HN3 HN3A CONECT O1 1 C14 CONECT N5 3 C14 C15 HN5 CONECT C15 4 N5 C18 C20 H15 CONECT C18 4 C15 C19 H18 H18A CONECT C19 4 C18 C2 H19 H19A CONECT C20 3 C15 O5 N6 CONECT O5 1 C20 CONECT N6 3 C20 C21 HN6 CONECT C21 4 N6 C25 H21 H21A CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H17 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C16 C24 CONECT C26 3 N1 N2 C22 CONECT C2 3 N3 C19 O2 CONECT O2 1 C2 CONECT C1 4 C5 C12 H1 H1A CONECT N4 3 C5 S1 HN4 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 C8 S1 H9 H9A CONECT O7 2 C8 HO7 CONECT O6 1 C8 CONECT C10 3 C6 C7 H10 CONECT C3 3 C4 C7 N7 CONECT N7 3 C13 C3 HN7 CONECT C12 3 C4 C13 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H13 1 C13 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN6 1 N6 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO7 1 O7 CONECT H10 1 C10 CONECT HN7 1 N7 END HET 567 72 HETNAM 567 2-[[(2R)-1-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)met HETNAM 2 567 hylamino]-1,5-dioxo-pentan-2-yl]amino]-3-(1H-indol-3-yl HETNAM 3 567 )-1-oxo-propan-2-yl]sulfamoyl]ethanoic acid FORMUL 567 C26 H31 N7 O7 S1 RESIDUE 568 85 CONECT O1 2 C2 C5 CONECT C2 4 O1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 N8 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 O1 C4 C6 H5 CONECT C6 4 C5 O7 H6C1 H6C2 CONECT O7 2 C6 H7 CONECT N8 3 C3 C9 H8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 O12 C20 H11 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C11 O21 C22 H20 CONECT O21 2 C20 H21 CONECT C22 4 C20 O23 C24 H22 CONECT O23 2 C22 H23 CONECT C24 4 C22 C25 O38 H24 CONECT C25 3 C24 N26 O37 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 C31 H27 CONECT C28 4 C27 C29 O36 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 C31 C35 CONECT C31 3 C27 C30 C32 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT O36 2 C28 H36 CONECT O37 1 C25 CONECT O38 2 C24 C39 CONECT C39 4 O38 C40 H391 H392 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7 1 O7 CONECT H8 1 N8 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 O21 CONECT H22 1 C22 CONECT H23 1 O23 CONECT H24 1 C24 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 END HET 568 85 HETNAM 568 N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] FORMUL 568 C34 H40 N2 O9 RESIDUE 569 47 CONECT C1 4 N1 H1 H1A H1B CONECT F1 1 C11 CONECT N1 3 C1 C2 C4 CONECT O1 1 C2 CONECT C2 3 N1 O1 C3 CONECT F2 1 C11 CONECT N2 2 C3 C4 CONECT O2 2 C8 C11 CONECT C3 4 C2 N2 C5 C12 CONECT F3 1 C11 CONECT N3 3 C4 HN3 HN3A CONECT C4 3 N1 N2 N3 CONECT F4 1 C15 CONECT N4 2 C19 C20 CONECT C5 3 C3 C6 C10 CONECT N5 2 C20 C21 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 O2 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 F1 F2 O2 F3 CONECT C12 3 C3 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 F4 C14 C16 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 3 C16 C19 C21 CONECT C19 3 N4 C18 H19 CONECT C20 3 N4 N5 H20 CONECT C21 3 N5 C18 H21 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 569 47 HETNAM 569 (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-meth HETNAM 2 569 yl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidaz HETNAM 3 569 ol-4-one FORMUL 569 C21 H15 F4 N5 O2 RESIDUE 56A 54 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB ND1 CD2 CONECT C27 4 C28 ND1 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT ND1 3 CG C27 CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HXT 1 OXT END HET 56A 54 HETNAM 56A 3-(8-phenyloctyl)-L-histidine FORMUL 56A C20 H29 N3 O2 RESIDUE 56D 23 CONECT OAL 2 CAI H1 CONECT CAI 3 OAL OAM CAH CONECT OAM 1 CAI CONECT CAH 3 CAI OAK CAG CONECT OAK 1 CAH CONECT CAG 4 CAH CAJ CAD H2 CONECT CAJ 4 CAG H3 H4 H5 CONECT CAD 3 CAG CAC CAE CONECT CAC 3 CAD CAB H6 CONECT CAB 3 CAC CAA H7 CONECT CAA 3 CAB CAF H8 CONECT CAF 3 CAA CAE H9 CONECT CAE 3 CAD CAF H10 CONECT H1 1 OAL CONECT H2 1 CAG CONECT H3 1 CAJ CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CAC CONECT H7 1 CAB CONECT H8 1 CAA CONECT H9 1 CAF CONECT H10 1 CAE END HET 56D 23 HETNAM 56D (3R)-2-oxo-3-phenylbutanoic acid FORMUL 56D C10 H10 O3 RESIDUE 56Z 43 CONECT C1 3 C2 C5 O6 CONECT N1 2 C13 C14 CONECT O1 1 S2 CONECT S1 2 C12 C14 CONECT C2 3 C1 C3 H2 CONECT N2 3 C13 HN2 HN2A CONECT O2 1 S2 CONECT S2 4 O1 O2 N4 C18 CONECT C3 3 C2 C10 H3 CONECT N3 3 C14 C15 HN3 CONECT O3 1 C11 CONECT C4 3 C5 C10 H4 CONECT N4 3 S2 HN4 HN4A CONECT C5 3 C1 C4 H5 CONECT O6 2 C1 C7 CONECT C7 4 O6 H7 H7A H7B CONECT C10 3 C3 C4 C11 CONECT C11 3 O3 C10 C12 CONECT C12 3 S1 C11 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 S2 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET 56Z 43 HETNAM 56Z 4-{[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]amino HETNAM 2 56Z }benzenesulfonamide FORMUL 56Z C17 H16 N4 O4 S2 RESIDUE 570 71 CONECT N 3 CA C1A HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C3A CONECT C1A 3 N C1F C1B CONECT C1F 3 C1A C1E C1G CONECT C1E 3 C1F C1D H1E CONECT C1D 3 C1E C1C H1D CONECT C1C 3 C1D C1B H1C CONECT C1B 3 C1A C1C H1B CONECT C1H 3 C1I C1M C1G CONECT C1I 3 C1H C1J H1I CONECT C1J 3 C1I C1K H1J CONECT C1K 3 C1J C1L H1K CONECT C1L 3 C1K C1M H1L CONECT C1M 3 C1H C1L H1M CONECT C1G 3 C1F C1H O1G CONECT O1G 1 C1G CONECT O3F 2 C3G C3D CONECT C3G 3 O3F N3H C3I CONECT N3H 2 C3G C3C CONECT C3C 3 N3H C3D C3B CONECT C3D 3 O3F C3C C3E CONECT C3E 4 C3D H3E1 H3E2 H3E3 CONECT C3I 3 C3G C3N C3J CONECT C3N 3 C3I C3M H3N CONECT C3M 3 C3N C3L H3M CONECT C3L 3 C3M C3K H3L CONECT C3K 3 C3L C3J H3K CONECT C3J 3 C3I C3K H3J CONECT C3A 4 OH C3B H3A1 H3A2 CONECT C3B 4 C3C C3A H3B1 H3B2 CONECT O2 1 C CONECT O1 2 C HO1 CONECT C 3 CA O2 O1 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT H1E 1 C1E CONECT H1D 1 C1D CONECT H1C 1 C1C CONECT H1B 1 C1B CONECT H1I 1 C1I CONECT H1J 1 C1J CONECT H1K 1 C1K CONECT H1L 1 C1L CONECT H1M 1 C1M CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3E3 1 C3E CONECT H3N 1 C3N CONECT H3M 1 C3M CONECT H3L 1 C3L CONECT H3K 1 C3K CONECT H3J 1 C3J CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HO1 1 O1 END HET 570 71 HETSYN 570 GI262570 HETNAM 570 2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OX HETNAM 2 570 AZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID FORMUL 570 C34 H30 N2 O5 RESIDUE 571 61 CONECT N1 3 C15 C16 C25 CONECT N2 3 N4 C13 H2 CONECT C3 3 N4 N5 C14 CONECT N4 2 N2 C3 CONECT N5 3 C3 C6 H5 CONECT C6 3 N5 C7 O8 CONECT C7 3 C6 C9 C12 CONECT O8 1 C6 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C24 H10 CONECT C11 3 C12 C24 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 N2 C14 C16 CONECT C14 3 C3 C13 C15 CONECT C15 3 N1 C14 H15 CONECT C16 4 N1 C13 H161 H162 CONECT N17 3 C18 C22 C24 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 C23 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 N17 C21 H221 H222 CONECT C23 4 N20 H231 H232 H233 CONECT C24 3 C10 C11 N17 CONECT C25 3 N1 O26 C20 CONECT O26 1 C25 CONECT C27 3 C29 C28 C20 CONECT C29 3 C27 C33 H29 CONECT C28 3 C27 C31 H28 CONECT C33 3 C29 C35 H33 CONECT C31 3 C28 C35 H31 CONECT C20 4 C25 C27 O34 H20 CONECT C35 3 C33 C31 H35 CONECT O34 2 C20 H34 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H2 1 N2 CONECT H5 1 N5 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H34 1 O34 END HET 571 61 HETNAM 571 5-[(2R)-2-hydroxy-2-phenylacetyl]-3-({[4-(4-methylpiper HETNAM 2 571 azin-1-yl)phenyl]carbonyl}amino)-1,6-dihydropyrrolo[3,4 HETNAM 3 571 -c]pyrazol-5-ium FORMUL 571 C25 H27 N6 O3 1+ RESIDUE 572 39 CONECT O30 2 C14 H30 CONECT C14 4 O30 C7 H141 H142 CONECT C7 3 C14 N4 N3 CONECT N4 2 C7 C2 CONECT C2 3 N4 C5 N1 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 N3 H6 CONECT N3 2 C7 C6 CONECT N1 3 C2 C19 C18 CONECT C19 4 N1 C15 H191 H192 CONECT C15 4 C19 N17 H151 H152 CONECT N17 3 C15 S28 C16 CONECT S28 4 N17 O25 N22 O12 CONECT O25 1 S28 CONECT N22 3 S28 C13 C11 CONECT C13 4 N22 H131 H132 H133 CONECT C11 4 N22 H111 H112 H113 CONECT O12 1 S28 CONECT C16 4 N17 C18 H161 H162 CONECT C18 4 N1 C16 H181 H182 CONECT H30 1 O30 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 END HET 572 39 HETSYN 572 CP-166572, 2-HYDROXYMETHYL-4-(4-N,N-DIMETHYLAMINOSULFON HETSYN 2 572 YL-1-PIPERAZINO)-PYRIMIDINE HETNAM 572 4-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N-DIMETHYLPIPERAZ HETNAM 2 572 INE-1-SULFONAMIDE FORMUL 572 C11 H19 N5 O3 S1 RESIDUE 573 41 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C4 O28 H4 CONECT C4 4 C2 O5 H5 H6 CONECT O5 2 C4 N6 CONECT N6 3 O5 C7 H7 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 C10 O17 CONECT C10 3 C9 C11 N19 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 N13 H8 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H9 CONECT C15 3 C14 C16 F18 CONECT C16 3 C11 C15 O17 CONECT O17 2 C9 C16 CONECT N19 3 C10 C20 H10 CONECT C20 3 N19 C21 C25 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 C23 H12 CONECT C23 3 C22 C24 I27 CONECT C24 3 C23 C25 H13 CONECT C25 3 C20 C24 F26 CONECT O28 2 C2 H14 CONECT F18 1 C15 CONECT F26 1 C25 CONECT I27 1 C23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 N6 CONECT H8 1 C12 CONECT H9 1 C14 CONECT H10 1 N19 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 O28 END HET 573 41 HETNAM 573 7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]-N-{[(2S)-2-hy HETNAM 2 573 droxypropyl]oxy}furo[3,2-c]pyridine-2-carboxamide FORMUL 573 C17 H14 F2 I1 N3 O4 RESIDUE 574 56 CONECT B 3 C12 O2' O3' CONECT P 4 O1P O2P O5' O3P CONECT N1 2 C2 C6 CONECT O1 2 C10 HO1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 4 O1 C11 C17 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 B C11 C16 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 H16 CONECT C17 4 C10 N18 H17 H17A CONECT N18 3 C17 HN18 HN1A CONECT O1P 2 P HO1P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 B C2' CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 B C3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O3P 1 P END HET 574 56 HETNAM 574 [(3aS,4R,6R,6aR)-2-{2-[(1S)-2-amino-1-hydroxyethyl]phen HETNAM 2 574 yl}-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3, HETNAM 3 574 2]dioxaborol-4-yl]methyl dihydrogen phosphite FORMUL 574 C18 H22 B1 N6 O8 P1 RESIDUE 575 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N1 H7 H7A CONECT N1 3 C7 C8 C11 CONECT C8 4 N1 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 N1 C10 H11 H11A CONECT N2 3 C3 C12 HN2 CONECT C12 3 N2 C13 H12 CONECT C13 3 C12 C14 C21 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 BR1 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C19 O1 N3 CONECT O1 1 C20 CONECT N3 3 C20 C21 HN3 CONECT C21 3 C13 N3 O2 CONECT O2 1 C21 CONECT BR1 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN3 1 N3 END HET 575 47 HETNAM 575 (4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino HETNAM 2 575 }methylidene)isoquinoline-1,3(2H,4H)-dione FORMUL 575 C21 H20 Br1 N3 O2 RESIDUE 576 39 CONECT O1 2 C2 H1 CONECT C2 4 O1 C17 C3 H2 CONECT C17 4 C2 C18 H171 H172 CONECT C18 3 C17 O20 O19 CONECT O20 1 C18 CONECT O19 2 C18 H19 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C1 C8 CONECT C1 4 C7 C16 H11C H12C CONECT C16 3 C1 C15 C11 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C8 CONECT C8 3 C7 C11 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H19 1 O19 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 END HET 576 39 HETNAM 576 (3S)-5-(9H-FLUOREN-2-YL)-3-HYDROXYPENTANOIC ACID FORMUL 576 C18 H18 O3 RESIDUE 577 43 CONECT N2 3 C2 C5 HN2 CONECT C2 3 N2 N1 C1 CONECT N1 2 C2 C4 CONECT C4 3 N1 C5 C13 CONECT C5 3 N2 C4 C7 CONECT C14 3 C7 C18 H14 CONECT C7 3 C5 C14 C16 CONECT C16 3 C7 C10 H16 CONECT C10 3 C16 N5 H10 CONECT N5 2 C10 C18 CONECT C18 3 C14 N5 H18 CONECT C15 3 C8 C19 H15 CONECT C8 3 C15 C17 F1 CONECT C17 3 C8 C11 H17 CONECT C11 3 C17 C13 H11 CONECT C13 3 C4 C11 C19 CONECT C19 3 C15 C13 H19 CONECT F1 1 C8 CONECT C1 3 C2 C9 C6 CONECT C9 3 C1 C3 H9 CONECT C3 3 C9 C12 H3 CONECT C12 3 C3 C20 S1 CONECT C20 3 C12 C6 H20 CONECT C6 3 C1 C20 H6 CONECT S1 3 C12 O1 C21 CONECT O1 1 S1 CONECT C21 4 S1 H211 H212 H213 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H20 1 C20 CONECT H6 1 C6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET 577 43 HETSYN 577 SB202190 HETNAM 577 4-[5-(4-FLUORO-PHENYL)-2-[4-METHANESULFINYL-PHENYL]-3H- HETNAM 2 577 IMIDAZOL-4-YL]-PYRIDINE FORMUL 577 C21 H16 F1 N3 O1 S1 RESIDUE 578 58 CONECT C27 3 C28 C26 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C26 H31 CONECT C26 3 C27 C31 C23 CONECT C23 4 C26 O22 H231 H232 CONECT O22 2 C23 C20 CONECT C20 3 O22 O21 N19 CONECT O21 1 C20 CONECT N19 3 C20 C15 HN19 CONECT C15 4 N19 C16 P14 H15 CONECT C16 4 C15 C18 C17 H16 CONECT C18 4 C16 H181 H182 H183 CONECT C17 4 C16 H171 H172 H173 CONECT P14 4 C15 O24 O25 O13 CONECT O24 1 P14 CONECT O25 2 P14 HO25 CONECT O13 2 P14 C1 CONECT C1 4 O13 C2 C3 H1 CONECT C2 3 C1 O12 O11 CONECT O12 1 C2 CONECT O11 2 C2 HO11 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN19 1 N19 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HO25 1 O25 CONECT H1 1 C1 CONECT HO11 1 O11 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 578 58 HETNAM 578 (5R,6S,8S)-8-[3-(AMINOMETHYL)PHENYL]-6-HYDROXY-5-ISOPRO HETNAM 2 578 PYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC HETNAM 3 578 ACID 6-OXIDE FORMUL 578 C21 H27 N2 O7 P1 RESIDUE 57D 29 CONECT C2 3 C3 O1 C1' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 O5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 O7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 O1 CONECT O1 2 C2 C10 CONECT O4 1 C4 CONECT O5 2 C6 HO5 CONECT O7 2 C8 HO7 CONECT C2' 3 C3' C1' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C5' C1' H6' CONECT C1' 3 C2 C2' C6' CONECT H3 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 57D 29 HETSYN 57D 5,7-dihydroxy-2-phenyl-4H-chromen-4-one HETNAM 57D chrysin FORMUL 57D C15 H10 O4 RESIDUE 580 38 CONECT C1 3 C2 C5 C16 CONECT C2 3 C1 N3 C15 CONECT N3 2 C2 N4 CONECT N4 3 N3 C5 C6 CONECT C5 3 C1 N4 C8 CONECT C6 4 N4 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C5 C7 H81 H82 CONECT C15 3 C2 C26 N30 CONECT C16 3 C1 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 F34 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C26 3 C15 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 C35 CONECT N30 2 C15 C29 CONECT F34 1 C19 CONECT C35 4 C29 H351 H352 H353 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET 580 38 HETNAM 580 3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO HETNAM 2 580 -4H-PYRROLO[1,2-B]PYRAZOLE FORMUL 580 C18 H16 F1 N3 RESIDUE 581 32 CONECT O5 1 C12 CONECT C12 3 O5 C13 N3 CONECT C13 4 C12 H1 H2 H3 CONECT N3 3 C12 C3 H4 CONECT C3 3 N3 C2 C4 CONECT C2 3 C3 C1 H5 CONECT C1 3 C2 C6 H6 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H8 CONECT C7 3 C5 N2 N1 CONECT N2 3 C7 C10 H12 CONECT C10 3 N2 O1 C9 CONECT O1 1 C10 CONECT C9 3 C10 O2 C8 CONECT O2 2 C9 H9 CONECT C8 3 C9 N1 C11 CONECT N1 2 C7 C8 CONECT C11 3 C8 O3 O4 CONECT O3 2 C11 H11 CONECT O4 1 C11 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 N3 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H7 1 C4 CONECT H8 1 C6 CONECT H9 1 O2 CONECT H11 1 O3 CONECT H12 1 N2 END HET 581 32 HETNAM 581 2-[3-(acetylamino)phenyl]-5-hydroxy-6-oxo-1,6-dihydropy HETNAM 2 581 rimidine-4-carboxylic acid FORMUL 581 C13 H11 N3 O5 RESIDUE 582 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N11 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N11 3 C3 C12 C18 CONECT C12 3 N11 C13 O2 CONECT C13 3 C12 C14 C23 CONECT C14 3 C4 C13 N1 CONECT O2 1 C12 CONECT C18 4 N11 C7 H181 H182 CONECT N1 3 C14 N2 HN1 CONECT C23 3 C13 C9 N2 CONECT C9 4 C23 H91 H92 H93 CONECT N2 2 N1 C23 CONECT C7 4 C18 H71 H72 H73 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN1 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET 582 30 HETNAM 582 5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN HETNAM 2 582 -4-ONE FORMUL 582 C13 H13 N3 O1 RESIDUE 585 57 CONECT N1 3 C3 C5 HN1 CONECT N2 2 C4 C7 CONECT C3 3 N1 N6 C13 CONECT C4 3 N2 N10 C11 CONECT C5 3 N1 C9 O23 CONECT N6 2 C3 C14 CONECT C7 3 N2 N17 N21 CONECT O8 2 C9 C13 CONECT C9 4 C5 O8 C30 C31 CONECT N10 3 C4 C14 HN10 CONECT C11 3 C4 C22 F25 CONECT C12 3 C15 C16 O27 CONECT C13 3 C3 O8 C24 CONECT C14 3 N6 N10 C26 CONECT C15 3 C12 C19 O29 CONECT C16 3 C12 C20 O28 CONECT N17 2 C7 C22 CONECT C18 3 C19 C20 N21 CONECT C19 3 C15 C18 H19 CONECT C20 3 C16 C18 H20 CONECT N21 3 C7 C18 HN21 CONECT C22 3 C11 N17 H22 CONECT O23 1 C5 CONECT C24 3 C13 C26 H24 CONECT F25 1 C11 CONECT C26 3 C14 C24 H26 CONECT O27 2 C12 C32 CONECT O28 2 C16 C33 CONECT O29 2 C15 C34 CONECT C30 4 C9 H30 H30A H30B CONECT C31 4 C9 H31 H31A H31B CONECT C32 4 O27 H32 H32A H32B CONECT C33 4 O28 H33 H33A H33B CONECT C34 4 O29 H34 H34A H34B CONECT HN1 1 N1 CONECT HN10 1 N10 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 585 57 HETNAM 585 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin HETNAM 2 585 -4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3 HETNAM 3 585 (4H)-one FORMUL 585 C22 H23 F1 N6 O5 RESIDUE 586 111 CONECT O6 1 C34 CONECT C34 3 O6 N4 C30 CONECT N4 3 C34 C35 HN4 CONECT C35 4 N4 C36 C37 H35 CONECT C36 3 C35 C42 C38 CONECT C42 3 C36 C41 H42 CONECT C41 3 C42 C40 H41 CONECT C40 3 C41 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C36 C39 H38 CONECT C37 4 C35 H37 H37A H37B CONECT C30 3 C34 C31 C29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 N5 C33 CONECT N5 3 C32 S C43 CONECT S 4 N5 O8 C44 O7 CONECT O8 1 S CONECT C44 4 S H44 H44A H44B CONECT O7 1 S CONECT C43 4 N5 H43 H43A H43B CONECT C33 3 C32 C27 H33 CONECT C29 3 C30 C27 H29 CONECT C27 3 C33 C29 C28 CONECT C28 3 C27 O5 N1 CONECT O5 1 C28 CONECT N1 3 C28 C5 HN1 CONECT C5 4 N1 C6 C1 H5 CONECT C6 4 C5 O2 H6 H6A CONECT O2 2 C6 C21 CONECT C21 3 O2 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 F54 C24 CONECT F54 1 C25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 F55 C22 CONECT F55 1 C23 CONECT C22 3 C21 C23 H22 CONECT C1 4 C5 O1 C3 H1 CONECT O1 2 C1 HO1 CONECT C3 4 C1 C2 H3 H3A CONECT C2 4 C3 O9 C4 H2 CONECT O9 2 C2 C45 CONECT C45 4 O9 H45 H45A H45B CONECT C4 3 C2 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C8 HN2 CONECT C8 4 N2 C10 C9 H8 CONECT C10 4 C8 C12 C11 H10 CONECT C12 4 C10 H12 H12A H12B CONECT C11 4 C10 H11 H11A H11B CONECT C9 3 C8 O4 N3 CONECT O4 1 C9 CONECT N3 3 C9 C13 HN3 CONECT C13 4 N3 C14 H13 H13A CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT HN4 1 N4 CONECT H35 1 C35 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H31 1 C31 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H33 1 C33 CONECT H29 1 C29 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 END HET 586 111 HETSYN 586 N-{(1S,2S,4R)-5-{[(1S)-1-(benzylcarbamoyl)-2-methylprop HETSYN 2 586 yl]amino}-1-[(3,5-difluorophenoxy)methyl]-2-hydroxy-4-m HETSYN 3 586 ethoxy-5-oxopentyl}-5-[methyl(methylsulfonyl)amino]-N'- HETSYN 4 586 [(1R)-1-phenylethyl]benzene-1,3-dicarboxamide HETNAM 586 N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3, HETNAM 2 586 5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5- HETNAM 3 586 (METHANESULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPH HETNAM 4 586 THALAMIDE FORMUL 586 C43 H51 F2 N5 O9 S1 RESIDUE 587 143 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62A CONECT C8 3 C9 N7 O3 CONECT C9 3 C8 C10 O4 CONECT C10 4 C9 C11 O5 O6 CONECT C11 4 C10 C12 C35 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 O7 H13 CONECT C14 4 C13 C15 O5 H14 CONECT C15 4 C14 C16 O8 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C36 H17 CONECT C18 4 C17 C19 O13 H18 CONECT C19 3 C18 C20 C37 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 C38 H21 CONECT C22 3 C21 C23 O9 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 O10 H24 CONECT C25 4 C24 C26 C41 H25 CONECT C26 4 C25 C27 O1 H26 CONECT C27 3 C26 C28 C42 CONECT C28 3 C27 C29 H28 CONECT C29 4 C28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 O11 H31 CONECT C32 4 C31 C33 O12 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 4 C11 H351 H352 H353 CONECT C36 4 C17 H361 H362 H363 CONECT C37 4 C19 H371 H372 H373 CONECT C38 4 C21 C39 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT C41 4 C25 H411 H412 H413 CONECT C42 4 C27 H421 H422 H423 CONECT C43 4 O7 H431 H432 H433 CONECT C44 4 O8 H441 H442 H443 CONECT C45 4 O11 H451 H452 H453 CONECT C58 3 C59 C60 O12 CONECT C59 3 C58 C62 H59 CONECT C60 3 C58 C61 H60 CONECT C61 3 C60 C63 C64 CONECT C62 3 C59 C63 H62 CONECT C63 3 C61 C62 N65 CONECT C64 3 C61 C66 H64 CONECT N65 3 C63 C66 C67 CONECT C66 3 C64 N65 H66 CONECT C67 4 N65 H671 H672 H673 CONECT N7 3 C2 C6 C8 CONECT O1 2 C1 C26 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C9 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT O7 2 C13 C43 CONECT O8 2 C15 C44 CONECT O9 1 C22 CONECT O10 2 C24 HO10 CONECT O11 2 C31 C45 CONECT O12 2 C32 C58 CONECT O13 2 C18 HO13 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT HO6 1 O6 CONECT HO10 1 O10 CONECT HO13 1 O13 END HET 587 143 HETSYN 587 L-709,587 HETNAM 587 C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN FORMUL 587 C52 H76 N2 O13 RESIDUE 588 73 CONECT O6 2 C24 HO6 CONECT C24 3 O6 O7 C8 CONECT O7 1 C24 CONECT C8 3 C24 O5 N4 CONECT O5 1 C8 CONECT N4 3 C8 C2 C26 CONECT C2 3 N4 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C17 CONECT C17 3 C1 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O1 N3 CONECT O1 1 C19 CONECT N3 3 C19 HN31 HN32 CONECT C7 4 C5 C9 H71 H72 CONECT C9 4 C7 N1 C11 H9 CONECT N1 3 C9 S1 HN1 CONECT S1 4 N1 O4 O2 C20 CONECT O4 1 S1 CONECT O2 1 S1 CONECT C20 4 S1 H201 H202 H203 CONECT C11 3 C9 O8 N2 CONECT O8 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C15 4 C13 C14 H151 H152 CONECT C14 4 C15 C16 H141 H142 CONECT C16 4 C14 H161 H162 H163 CONECT C26 3 N4 C27 C25 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C25 H30 CONECT C25 3 C26 C30 C31 CONECT C31 3 C25 O9 O10 CONECT O9 1 C31 CONECT O10 2 C31 H10 CONECT HO6 1 O6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H10 1 O10 END HET 588 73 HETSYN 588 COMPOUND 17 HETNAM 588 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-P HETNAM 2 588 ENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACI HETNAM 3 588 D FORMUL 588 C27 H32 N4 O9 S1 RESIDUE 589 66 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 N11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT N11 3 C8 C12 C15 CONECT C12 3 N11 N13 C23 CONECT N13 2 C12 N14 CONECT N14 3 N13 C15 C17 CONECT C15 3 N11 N14 O16 CONECT O16 1 C15 CONECT C17 4 N14 C18 C22 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 O20 H19 H19A CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C17 C21 H22 H22A CONECT C23 3 C12 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 N26 C28 N29 CONECT C28 3 C23 C27 H28 CONECT N29 3 C27 C30 HN29 CONECT C30 4 N29 C31 C35 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C30 C34 H35 H35A CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 END HET 589 66 HETNAM 589 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2 HETNAM 2 589 -(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazo HETNAM 3 589 l-3-one FORMUL 589 C28 H31 N5 O2 RESIDUE 58Z 41 CONECT O21 1 C19 CONECT C19 3 O21 O20 C16 CONECT O20 2 C19 HO20 CONECT C16 4 C19 C15 C17 H16 CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 N13 H14 H14A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 N13 H18 H18A CONECT N13 3 C14 C18 C12 CONECT C12 4 N13 C11 H12 H12A CONECT C11 4 C12 O10 H11 H11A CONECT O10 2 C11 C3 CONECT C3 3 O10 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 C6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 N9 H8 CONECT N9 3 C8 C6 HN9 CONECT C6 3 C5 N9 C1 CONECT C1 3 C2 C6 H1 CONECT HO20 1 O20 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1 1 C1 CONECT HN9 1 N9 END HET 58Z 41 HETNAM 58Z 1-[2-(1H-indol-5-yloxy)ethyl]piperidine-4-carboxylic ac HETNAM 2 58Z id FORMUL 58Z C16 H20 N2 O3 RESIDUE 591 46 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C2 N2 C3 CONECT O1 1 C7 CONECT C2 4 C1 N1 H2 H2A CONECT N2 2 N1 C5 CONECT C3 3 N1 C4 H3 CONECT N3 3 C7 C8 C9 CONECT C4 3 C3 C5 C6 CONECT N4 2 C6 C8 CONECT C5 3 N2 C4 H5 CONECT N5 3 C8 HN5 HN5A CONECT C6 4 C4 N4 C7 C10 CONECT N6 2 C17 C18 CONECT C7 3 O1 N3 C6 CONECT N7 2 C18 C19 CONECT C8 3 N3 N4 N5 CONECT C9 4 N3 H9 H9A H9B CONECT C10 3 C6 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 C17 C19 CONECT C17 3 N6 C16 H17 CONECT C18 3 N6 N7 H18 CONECT C19 3 N7 C16 H19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET 591 46 HETSYN 591 WAY-256591 HETNAM 591 (5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3- HETNAM 2 591 (pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one FORMUL 591 C19 H19 N7 O1 RESIDUE 592 68 CONECT C20 4 C13 H201 H202 H203 CONECT C13 3 C20 C14 C12 CONECT C14 3 C13 O2 C15 CONECT O2 2 C14 C19 CONECT C19 4 O2 H191 H192 H193 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C1 H16 CONECT C1 3 C16 C12 H1 CONECT C12 3 C13 C1 C10 CONECT C10 3 C12 O1 N1 CONECT O1 1 C10 CONECT N1 3 C10 C4 HA CONECT C4 4 N1 C5 C3 H4 CONECT C5 4 C4 C6 H51C H52C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C8 N4 H2 CONECT C8 4 C2 C7 H81C H82C CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C5 C7 N4 H6 CONECT N4 3 C2 C6 C21 CONECT C21 3 N4 C26 N2 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT N2 2 C21 C23 CONECT C23 3 N2 C24 H23 CONECT C24 3 C25 C23 C27 CONECT C27 3 C24 O3 N3 CONECT O3 1 C27 CONECT N3 3 C27 C11 H3 CONECT C11 4 N3 C17 H111 H112 CONECT C17 3 C11 C18 C29 CONECT C18 3 C17 C22 H18 CONECT C22 3 C18 C28 H22 CONECT C28 3 C22 C9 H28 CONECT C9 3 C28 C29 H9 CONECT C29 3 C17 C9 H29 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H16 1 C16 CONECT H1 1 C1 CONECT HA 1 N1 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H29 1 C29 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H9 1 C9 END HET 592 68 HETNAM 592 N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carb HETNAM 2 592 onyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carb HETNAM 3 592 oxamide FORMUL 592 C29 H32 N4 O3 RESIDUE 593 49 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 C4 CONECT O1 1 C2 CONECT C2 3 N1 O1 C3 CONECT N2 2 C3 C4 CONECT C3 4 C2 N2 C5 C11 CONECT N3 3 C4 HN3 HN3A CONECT C4 3 N1 N2 N3 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 C3 C12 C16 C20 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C19 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C11 C15 H16 H16A CONECT C17 4 C15 C18 H17 H17A CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C13 C18 H19 H19A CONECT C20 4 C11 C18 H20 H20A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 END HET 593 49 HETNAM 593 (5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3 HETNAM 2 593 .3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one FORMUL 593 C20 H25 N3 O1 RESIDUE 595 92 CONECT C 3 N C1 C5 CONECT N 3 C HN HNA CONECT O 1 S CONECT S 4 O C3 N6 O7 CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 S C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT N6 3 S C8 C10 CONECT O7 1 S CONECT C8 4 N6 C9 C26 H8 CONECT C9 4 C8 C15 H9 H9A CONECT C10 4 N6 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 H14 H14A H14B CONECT C15 4 C9 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 N18 C41 H17 CONECT N18 3 C17 C19 HN18 CONECT C19 3 N18 C20 O28 CONECT C20 4 C19 N21 C42 H20 CONECT N21 3 C20 C22 HN21 CONECT C22 3 N21 O23 O25 CONECT O23 2 C22 C24 CONECT C24 4 O23 H24 H24A H24B CONECT O25 1 C22 CONECT C26 3 C8 O27 H26 CONECT O27 1 C26 CONECT O28 1 C19 CONECT C29 3 C36 C40 C42 CONECT C30 3 C31 C35 C42 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT C36 3 C29 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C29 C39 H40 CONECT C41 4 C17 H41 H41A H41B CONECT C42 4 C20 C29 C30 H42 CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H42 1 C42 END HET 595 92 HETNAM 595 N-[(1S,5S)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)a HETNAM 2 595 mino}-1-methyl-6-oxohexyl]-Nalpha-(methoxycarbonyl)-bet HETNAM 3 595 a-phenyl-L-phenylalaninamide FORMUL 595 C35 H46 N4 O6 S1 RESIDUE 596 51 CONECT C1 4 C2 N6 H1 H1A CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 C7 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 N6 H5 H5A CONECT N6 3 C1 C5 HN6 CONECT C7 4 N3 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 O16 CONECT C10 3 C9 C11 C18 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 O14 CONECT O14 2 C13 C15 CONECT C15 4 O14 H15 H15A H15B CONECT O16 2 C9 C17 CONECT C17 3 O16 C18 C20 CONECT C18 3 C10 C17 O19 CONECT O19 1 C18 CONECT C20 3 C17 C21 H20 CONECT C21 3 C20 N22 C25 CONECT N22 2 C21 N23 CONECT N23 3 N22 C24 HN23 CONECT C24 3 N23 C25 C29 CONECT C25 3 C21 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET 596 51 HETNAM 596 (2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(pipera HETNAM 2 596 zin-1-ylmethyl)-1-benzofuran-3(2H)-one FORMUL 596 C22 H22 N4 O3 RESIDUE 598 61 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 S18 CONECT C5 3 S1 C4 C20 CONECT C6 3 C2 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT O9 2 C3 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 3 C10 O14 O15 CONECT O14 2 C11 H14 CONECT O15 1 C11 CONECT S18 2 C4 C19 CONECT C19 3 S18 C20 C21 CONECT C20 3 C5 C19 C24 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C23 N28 CONECT C23 3 C22 C24 H23 CONECT C24 3 C20 C23 H24 CONECT N28 3 C22 C29 H28 CONECT C29 4 N28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 S44 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT S44 4 N32 C45 O59 O60 CONECT C45 4 S44 C46 H451 H452 CONECT C46 3 C45 C49 C53 CONECT C49 3 C46 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C46 C52 H53 CONECT O59 1 S44 CONECT O60 1 S44 CONECT HO7 1 O7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 O14 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 END HET 598 61 HETNAM 598 6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3-(CARBOXYM HETNAM 2 598 ETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2-CARBOXYLIC ACID FORMUL 598 C25 H24 N2 O7 S3 RESIDUE 599 68 CONECT C1 4 N2 C6 H1 H1A CONECT N2 3 C1 C3 C13 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 O5 H4 H4A CONECT O5 2 C4 C6 CONECT C6 4 C1 O5 H6 H6A CONECT C13 4 N2 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 N21 C24 CONECT N21 2 N16 C22 CONECT C22 3 N21 C23 C39 CONECT C23 3 C22 C24 C33 CONECT C24 3 N16 C23 C30 CONECT C30 4 C24 C31 H30 H30A CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 C69 CONECT C33 4 C23 N32 H33 H33A CONECT C39 3 C22 C41 C45 CONECT C41 3 C39 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 CL81 CONECT C44 3 C43 C45 C52 CONECT C45 3 C39 C44 H45 CONECT C52 2 C44 C53 CONECT C53 2 C52 C54 CONECT C54 3 C53 C58 C62 CONECT C58 3 C54 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C61 CL83 CONECT C61 3 C60 C62 H61 CONECT C62 3 C54 C61 H62 CONECT C69 3 N32 C70 O77 CONECT C70 4 C69 O71 H70 H70A CONECT O71 2 C70 HO71 CONECT O77 1 C69 CONECT CL81 1 C43 CONECT CL83 1 C60 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H70 1 C70 CONECT H70A 1 C70 CONECT HO71 1 O71 END HET 599 68 HETNAM 599 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3- HETNAM 2 599 morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4, HETNAM 3 599 3-c]pyridin-5-yl]-2-oxoethanol FORMUL 599 C29 H30 Cl2 N4 O3 RESIDUE 59A 38 CONECT C2 4 O1 C3 C7 H2 CONECT O1 2 C2 C3 CONECT C3 4 C2 O1 C4 H3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C10 H5 CONECT C6 3 C5 O5 OA CONECT O5 2 C6 HO5 CONECT C10 4 C5 C12 C11 H10 CONECT C12 4 C10 C13 H121 H122 CONECT C11 4 C10 H111 H112 H113 CONECT C13 4 C12 H131 H132 H133 CONECT OA 1 C6 CONECT C7 3 C2 O2 O3 CONECT O2 1 C7 CONECT O3 2 C7 C8 CONECT C8 4 O3 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET 59A 38 HETSYN 59A CA059, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L HETSYN 2 59A -ISOLEUCINE HETNAM 59A N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I HETNAM 2 59A SOLEUCINE FORMUL 59A C12 H19 N1 O6 RESIDUE 59C 88 CONECT CAA 3 CAO H1AA H2AA CONECT CAB 4 OAY H1AB H2AB H3AB CONECT CAC 4 OAZ H1AC H2AC H3AC CONECT CAD 4 CBC H1AD H2AD H3AD CONECT CAE 4 CBD H1AE H2AE H3AE CONECT CAF 4 CBF H1AF H2AF H3AF CONECT CAG 4 CBL H1AG H2AG H3AG CONECT CAH 4 CBM H1AH H2AH H3AH CONECT NAI 3 CBB H1AI H2AI CONECT OAJ 1 CBB CONECT OAK 1 CBE CONECT OAL 1 CBJ CONECT OAM 1 CBK CONECT OAN 2 CBP HOAN CONECT CAO 3 CAA CAT HAO CONECT CAP 3 CAQ CAR HAP CONECT CAQ 3 CAP CBC HAQ CONECT CAR 3 CAP CBN HAR CONECT CAS 3 CBD CBM HAS CONECT CAT 4 CAO NAW H1AT H2AT CONECT CAU 4 CBG CBL H1AU H2AU CONECT CAV 4 CBL CBO H1AV H2AV CONECT NAW 3 CAT CBH HNAW CONECT NAX 3 CBE CBI HNAX CONECT OAY 2 CAB CBN CONECT OAZ 2 CAC CBO CONECT OBA 2 CBB CBQ CONECT CBB 3 NAI OAJ OBA CONECT CBC 3 CAD CAQ CBE CONECT CBD 3 CAE CAS CBQ CONECT CBE 3 OAK NAX CBC CONECT CBF 3 CAF CBI CBJ CONECT CBG 3 CAU CBH CBK CONECT CBH 3 NAW CBG CBJ CONECT CBI 3 NAX CBF CBK CONECT CBJ 3 OAL CBF CBH CONECT CBK 3 OAM CBG CBI CONECT CBL 4 CAG CAU CAV HBL CONECT CBM 4 CAH CAS CBP HBM CONECT CBN 4 CAR OAY CBQ HBN CONECT CBO 4 CAV OAZ CBP HBO CONECT CBP 4 OAN CBM CBO HBP CONECT CBQ 4 OBA CBD CBN HBQ CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H1AB 1 CAB CONECT H2AB 1 CAB CONECT H3AB 1 CAB CONECT H1AC 1 CAC CONECT H2AC 1 CAC CONECT H3AC 1 CAC CONECT H1AD 1 CAD CONECT H2AD 1 CAD CONECT H3AD 1 CAD CONECT H1AE 1 CAE CONECT H2AE 1 CAE CONECT H3AE 1 CAE CONECT H1AF 1 CAF CONECT H2AF 1 CAF CONECT H3AF 1 CAF CONECT H1AG 1 CAG CONECT H2AG 1 CAG CONECT H3AG 1 CAG CONECT H1AH 1 CAH CONECT H2AH 1 CAH CONECT H3AH 1 CAH CONECT H1AI 1 NAI CONECT H2AI 1 NAI CONECT HOAN 1 OAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT H1AT 1 CAT CONECT H2AT 1 CAT CONECT H1AU 1 CAU CONECT H2AU 1 CAU CONECT H1AV 1 CAV CONECT H2AV 1 CAV CONECT HNAW 1 NAW CONECT HNAX 1 NAX CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBN 1 CBN CONECT HBQ 1 CBQ END HET 59C 88 HETNAM 59C [(3R,5S,6R,7R,12E)-5,11-dimethoxy-3,7,9,15,19-pentameth HETNAM 2 59C yl-6-oxidanyl-16,20,22-tris(oxidanylidene)-21-(prop-2-e HETNAM 3 59C nylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18- HETNAM 4 59C pentaen-10-yl] carbamate FORMUL 59C C32 H45 N3 O8 RESIDUE 59G 57 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C17 3 C14 C18 C25 CONECT C20 3 C21 C24 C19 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 S23 H22 CONECT C24 3 C20 S23 C25 CONECT C26 3 C21 O27 O28 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 C03 C04 H02 CONECT C03 4 C02 H03 H03A H03B CONECT C04 3 C02 O05 C08 CONECT O05 2 C04 N06 CONECT N06 2 O05 C07 CONECT C07 3 N06 C08 C29 CONECT C08 3 C04 C07 C09 CONECT C09 4 C08 O10 H09 H09A CONECT O10 2 C09 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 C17 CONECT C16 3 C15 C11 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT S23 2 C22 C24 CONECT C25 3 C17 C24 H25 CONECT O27 2 C26 H21 CONECT O28 1 C26 CONECT C29 3 C07 C30 C35 CONECT C30 3 C29 CL31 C32 CONECT CL31 1 C30 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C29 C34 CL36 CONECT CL36 1 C35 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H03B 1 C03 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H21 1 O27 END HET 59G 57 HETNAM 59G 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazo HETNAM 2 59G l-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic ac HETNAM 3 59G id FORMUL 59G C28 H21 Cl2 N1 O4 S1 RESIDUE 59R 53 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A H4AA CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H4AA 1 C4A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A END HET 59R 53 HETNAM 59R 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy HETNAM 2 59R )pyrrolidin-3-yl]methyl}pyridin-2-amine FORMUL 59R C20 H27 F1 N4 O1 RESIDUE 59W 53 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A H4AA CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H4AA 1 C4A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A END HET 59W 53 HETNAM 59W 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy HETNAM 2 59W )pyrrolidin-3-yl]methyl}pyridin-2-amine FORMUL 59W C20 H27 F1 N4 O1 RESIDUE 5AA 44 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 C9 C10 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C9 4 N6 H91 H92 H93 CONECT C10 4 N6 H101 H102 H103 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' N3' H3' CONECT N3' 3 C3' H3'1 H3'2 CONECT OP1 1 P CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3'1 1 N3' CONECT H3'2 1 N3' END HET 5AA 44 HETSYN 5AA PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE HETNAM 5AA N6-DIMETHYL-3'-AMINO-ADENOSINE-5'-MONOPHOSPHATE FORMUL 5AA C12 H19 N6 O6 P1 RESIDUE 5AB 31 CONECT B1 4 O2 O3 O4 C6 CONECT C1 4 N1 C2 C3 C9 CONECT N1 3 C1 H1N1 H2N1 CONECT O1 2 C2 H17 CONECT C2 3 C1 O1 O5 CONECT O2 2 B1 HO2 CONECT C3 4 C1 C4 H13 H23 CONECT O3 2 B1 HO3 CONECT C4 4 C3 C5 H14 H24 CONECT O4 2 B1 HO4 CONECT C5 4 C4 C6 H15 H25 CONECT O5 1 C2 CONECT C6 4 B1 C5 H16 H26 CONECT C9 4 C1 H19 H29 H39 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT HO2 1 O2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT HO3 1 O3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT HO4 1 O4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H39 1 C9 CONECT H17 1 O1 END HET 5AB 31 HETNAM 5AB [(5S)-5-amino-5-carboxyhexyl](trihydroxy)borate FORMUL 5AB C7 H17 B1 N1 O5 1- RESIDUE 5AC 15 CONECT NAA 3 CAG HNAA HNAB CONECT CAG 3 NAA OAC CAI CONECT OAC 1 CAG CONECT CAI 3 CAG CAH NAE CONECT CAH 3 CAI NAB NAF CONECT NAB 3 CAH HNAC HNAD CONECT NAF 3 CAH CAD HNAF CONECT CAD 3 NAF NAE HAD CONECT NAE 2 CAI CAD CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HNAF 1 NAF CONECT HAD 1 CAD END HET 5AC 15 HETNAM 5AC 5-amino-1H-imidazole-4-carboxamide FORMUL 5AC C4 H6 N4 O1 RESIDUE 5AD 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 CONECT N9 3 C4 C8 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT HO2' 1 O2' CONECT HO3' 1 O3' END HET 5AD 31 HETNAM 5AD 5'-DEOXYADENOSINE FORMUL 5AD C10 H13 N5 O3 RESIDUE 5AE 29 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 N5 CONECT N4 3 C4 H1 H2 CONECT N5 2 C4 C6 CONECT N1 3 C2 C6 C1' CONECT C6 3 N5 N1 H3 CONECT C1' 4 N1 O4' C2' H4 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H5 CONECT C5' 4 C4' O5' H6 H7 CONECT O5' 2 C5' H8 CONECT C3' 4 C4' O3' C2' H9 CONECT O3' 2 C3' H10 CONECT C2' 4 C1' C3' O2' H11 CONECT O2' 2 C2' H12 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H3 1 C6 CONECT H4 1 C1' CONECT H5 1 C4' CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 O5' CONECT H9 1 C3' CONECT H10 1 O3' CONECT H11 1 C2' CONECT H12 1 O2' END HET 5AE 29 HETSYN 5AE 5-azacytidine HETNAM 5AE 4-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-on HETNAM 2 5AE e FORMUL 5AE C8 H12 N4 O5 RESIDUE 5AF 73 CONECT C1 4 C5 H2 H4 H3 CONECT C5 4 C1 C8 H6 H7 CONECT C8 4 C5 C9 N17 H16 CONECT C9 4 C8 C10 H15 H14 CONECT C10 4 C9 H11 H13 H12 CONECT N17 3 C8 C19 H18 CONECT C19 4 N17 N20 C23 H19 CONECT N20 3 C19 H21 H22 CONECT C23 3 C19 C28 C24 CONECT C28 3 C23 C30 H29 CONECT C30 3 C28 C32 H31 CONECT C24 3 C23 C26 H25 CONECT C26 3 C24 C32 H27 CONECT C32 3 C30 C26 C33 CONECT C33 3 C32 O38 C34 CONECT O38 2 C33 C39 CONECT C34 3 C33 C36 H35 CONECT C36 3 C34 C39 H37 CONECT C39 3 O38 C36 C40 CONECT C40 3 C39 C45 C41 CONECT C45 3 C40 C47 H46 CONECT C47 3 C45 C49 H48 CONECT C41 3 C40 C43 H42 CONECT C43 3 C41 C49 H44 CONECT C49 3 C47 C43 C50 CONECT C50 4 C49 N51 N54 H50 CONECT N51 3 C50 H52 H53 CONECT N54 3 C50 C56 H55 CONECT C56 4 N54 C65 C58 H57 CONECT C65 4 C56 C68 H67 H66 CONECT C68 4 C65 H70 H69 H71 CONECT C58 4 C56 C61 H59 H60 CONECT C61 4 C58 H64 H62 H63 CONECT H2 1 C1 CONECT H4 1 C1 CONECT H3 1 C1 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H16 1 C8 CONECT H15 1 C9 CONECT H14 1 C9 CONECT H11 1 C10 CONECT H13 1 C10 CONECT H12 1 C10 CONECT H18 1 N17 CONECT H19 1 C19 CONECT H21 1 N20 CONECT H22 1 N20 CONECT H29 1 C28 CONECT H31 1 C30 CONECT H25 1 C24 CONECT H27 1 C26 CONECT H35 1 C34 CONECT H37 1 C36 CONECT H46 1 C45 CONECT H48 1 C47 CONECT H42 1 C41 CONECT H44 1 C43 CONECT H50 1 C50 CONECT H52 1 N51 CONECT H53 1 N51 CONECT H55 1 N54 CONECT H57 1 C56 CONECT H67 1 C65 CONECT H66 1 C65 CONECT H70 1 C68 CONECT H69 1 C68 CONECT H71 1 C68 CONECT H59 1 C58 CONECT H60 1 C58 CONECT H64 1 C61 CONECT H62 1 C61 CONECT H63 1 C61 END HET 5AF 73 HETNAM 5AF 2,5-BIS{[4-(3-PENTYL)DIAMINOMETHYL]PHENYL}FURAN FORMUL 5AF C28 H40 N4 O1 RESIDUE 5AH 98 CONECT C1 4 C47 H11C H12C H13C CONECT C2 3 N3 C7 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C37 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C9 O11 C12 C19 CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 N32 H101 H102 CONECT O11 2 C8 H11 CONECT C12 4 C8 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C8 N20 O31 CONECT N20 3 C19 C21 H20 CONECT C21 4 N20 C22 C30 H21 CONECT C22 4 C21 O23 C24 H22 CONECT O23 2 C22 H23 CONECT C24 4 C22 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C21 C25 C29 CONECT O31 1 C19 CONECT N32 3 C10 C33 N40 CONECT C33 4 N32 C34 H331 H332 CONECT C34 3 C33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C4 C36 C38 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT N40 3 N32 C41 H40 CONECT C41 3 N40 C42 O50 CONECT C42 4 C41 N51 C47 H42 CONECT N51 3 C42 C43 H51 CONECT C43 3 N51 O44 O46 CONECT O44 2 C43 C45 CONECT C45 4 O44 H451 H452 H453 CONECT O46 1 C43 CONECT C47 4 C1 C42 C48 C49 CONECT C48 4 C47 H481 H482 H483 CONECT C49 4 C47 H491 H492 H493 CONECT O50 1 C41 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 N20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 O23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H40 1 N40 CONECT H35 1 C35 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H42 1 C42 CONECT H51 1 N51 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 END HET 5AH 98 HETNAM 5AH METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R) HETNAM 2 5AH -2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL] HETNAM 3 5AH -2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETH HETNAM 4 5AH YLPROPYL]CARBAMATE FORMUL 5AH C40 H47 N5 O6 RESIDUE 5AL 47 CONECT C 3 O CA O3A CONECT N 3 CA HN H18 CONECT O 1 C CONECT P 4 O1A O2A O3A O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB H19 CONECT CB 4 CA HB HBA HBB CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 P HO1A CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 C P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HN 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H18 1 N CONECT H19 1 CA END HET 5AL 47 HETSYN 5AL Alanyl Adenylate HETNAM 5AL 5'-O-[(R)-{[(2S)-2-aminopropanoyl]oxy}(hydroxy)phosphor HETNAM 2 5AL yl]adenosine FORMUL 5AL C13 H19 N6 O8 P1 RESIDUE 5AM 84 CONECT C1 4 C8 O2 H11A H12A CONECT C3 3 O2 N4 O14 CONECT C7 3 N23 N20 C6 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C15 4 C16 C5 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C22 3 N23 O21 C25 CONECT N23 2 C7 C22 CONECT N26 3 C27 C31 C25 CONECT C27 4 N26 C28 H271 H272 CONECT N29 3 C30 C32 C28 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT C32 3 N29 C33 O34 CONECT C33 4 C32 C35 H331 H332 CONECT C35 4 C33 C36 H351 H352 CONECT O2 2 C1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 C15 N4 C6 H5 CONECT O14 1 C3 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 H191 H192 CONECT N20 2 C7 O21 CONECT O21 2 C22 N20 CONECT O24 2 C6 HO24 CONECT C25 4 C22 N26 H251 H252 CONECT C28 4 C27 N29 H281 H282 CONECT O34 1 C32 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 C39 CONECT C38 3 C37 C40 H38 CONECT C39 3 C37 C41 H39 CONECT C40 3 C38 C42 H40 CONECT C41 3 C39 C42 H41 CONECT C42 3 C40 C41 H42 CONECT C6 4 C7 C5 O24 H6 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT HO24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H6 1 C6 END HET 5AM 84 HETNAM 5AM BENZYL {(1S)-5-AMINO-1-[(S)-HYDROXY(5-{[4-(4-PHENYLBUTA HETNAM 2 5AM NOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL-3-YL)METHYL HETNAM 3 5AM ]PENTYL}CARBAMATE FORMUL 5AM C31 H42 N6 O5 RESIDUE 5AN 14 CONECT C4 3 C5 C3 HC4 CONECT C5 3 C4 C6 F5 CONECT C3 3 C4 C2 F3 CONECT C6 3 C5 C1 HC6 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C6 C2 N CONECT N 3 C1 HN1 HN2 CONECT F5 1 C5 CONECT F3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC2 1 C2 CONECT HN1 1 N CONECT HN2 1 N END HET 5AN 14 HETNAM 5AN 3,5-DIFLUOROANILINE FORMUL 5AN C6 H5 F2 N1 RESIDUE 5AO 20 CONECT NAA 3 CAJ HNAA HNAB CONECT CAB 3 CAC CAD HAB CONECT CAC 3 CAB CAJ HAC CONECT CAD 3 CAB CAK HAD CONECT CAE 3 NAH OAI HAE CONECT CAF 3 NAH CAL HAF CONECT CAG 3 CAJ CAK HAG CONECT NAH 2 CAE CAF CONECT OAI 2 CAE CAL CONECT CAJ 3 NAA CAC CAG CONECT CAK 3 CAD CAG CAL CONECT CAL 3 CAF OAI CAK CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET 5AO 20 HETNAM 5AO 3-(1,3-oxazol-5-yl)aniline FORMUL 5AO C9 H8 N2 O1 RESIDUE 5AP 45 CONECT CL2 1 C17 CONECT C17 3 CL2 C16 C11 CONECT C16 3 C17 C14 H16 CONECT C14 3 C16 CL1 C13 CONECT CL1 1 C14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C17 C12 C10 CONECT C10 3 C11 C19 N9 CONECT C19 3 C10 C20 C22 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 H211 H212 CONECT C22 3 C19 N23 N1 CONECT N23 3 C22 H231 H232 CONECT N9 2 C10 C2 CONECT C2 3 N9 N1 C3 CONECT N1 2 C22 C2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O25 C6 CONECT O25 2 C5 C28 CONECT C28 4 O25 H281 H282 H283 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O26 CONECT C8 3 C3 C7 H8 CONECT O26 2 C7 C29 CONECT C29 4 O26 H291 H292 H293 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H4 1 C4 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET 5AP 45 HETNAM 5AP 5-(AMINOMETHYL)-6-(2,4-DICHLOROPHENYL)-2-(3,5-DIMETHOXY HETNAM 2 5AP PHENYL)PYRIMIDIN-4-AMINE FORMUL 5AP C19 H18 Cl2 N4 O2 RESIDUE 5AS 43 CONECT S 4 N1S O2S O3S O5' CONECT N1S 3 S C10 H1S CONECT O2S 1 S CONECT O3S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 N1S C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT H1S 1 N1S CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 5AS 43 HETNAM 5AS 5'-O-(N-ETHYL-SULFAMOYL)ADENOSINE FORMUL 5AS C12 H18 N6 O6 S1 RESIDUE 5AT 32 CONECT N5' 3 C5' HN51 HN52 CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C7 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 N5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HN51 1 N5' CONECT HN52 1 N5' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 5AT 32 HETNAM 5AT 5'-AMINO-5'-DEOXYTHYMIDINE FORMUL 5AT C10 H15 N3 O4 RESIDUE 5AW 77 CONECT O25 1 C24 CONECT C24 3 O25 O26 N23 CONECT O26 2 C24 C27 CONECT C27 4 O26 C28 H1 H2 CONECT C28 3 C27 S32 C29 CONECT S32 2 C28 C31 CONECT C31 3 S32 N30 H3 CONECT N30 2 C31 C29 CONECT C29 3 C28 N30 H4 CONECT N23 3 C24 C21 H5 CONECT C21 4 N23 C22 C20 H6 CONECT C22 4 C21 H7 H8 H9 CONECT C20 4 C21 C19 H10 H11 CONECT C19 4 C20 C17 H12 H13 CONECT C17 4 C19 C18 N16 H14 CONECT C18 4 C17 H15 H16 H17 CONECT N16 3 C17 C14 H18 CONECT C14 3 N16 O15 C13 CONECT O15 1 C14 CONECT C13 4 C14 C33 N12 H19 CONECT C33 4 C13 C35 C34 H20 CONECT C35 4 C33 H21 H22 H23 CONECT C34 4 C33 H24 H25 H26 CONECT N12 3 C13 C10 H27 CONECT C10 3 N12 O11 N08 CONECT O11 1 C10 CONECT N08 3 C10 C09 C07 CONECT C09 4 N08 H28 H29 H30 CONECT C07 4 N08 C06 H31 H32 CONECT C06 3 C07 N05 C36 CONECT N05 2 C06 C04 CONECT C36 3 C06 S37 H33 CONECT S37 2 C36 C04 CONECT C04 3 N05 S37 C02 CONECT C02 4 C04 C03 C01 H34 CONECT C03 4 C02 H35 H36 H37 CONECT C01 4 C02 H38 H39 H40 CONECT H1 1 C27 CONECT H2 1 C27 CONECT H3 1 C31 CONECT H4 1 C29 CONECT H5 1 N23 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 N16 CONECT H19 1 C13 CONECT H20 1 C33 CONECT H21 1 C35 CONECT H22 1 C35 CONECT H23 1 C35 CONECT H24 1 C34 CONECT H25 1 C34 CONECT H26 1 C34 CONECT H27 1 N12 CONECT H28 1 C09 CONECT H29 1 C09 CONECT H30 1 C09 CONECT H31 1 C07 CONECT H32 1 C07 CONECT H33 1 C36 CONECT H34 1 C02 CONECT H35 1 C03 CONECT H36 1 C03 CONECT H37 1 C03 CONECT H38 1 C01 CONECT H39 1 C01 CONECT H40 1 C01 END HET 5AW 77 HETNAM 5AW N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}c HETNAM 2 5AW arbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbo HETNAM 3 5AW nyl]amino}hexan-2-yl]-D-valinamide FORMUL 5AW C25 H40 N6 O4 S2 RESIDUE 5AX 29 CONECT C4 4 C5 C3 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C4 C2 O3 H3 CONECT N2 3 C7 C2 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 C1 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 5AX 29 HETNAM 5AX 2-(ACETYLAMINO)-1,5-ANHYDRO-2-DEOXY-D-GLUCITOL FORMUL 5AX C8 H15 N1 O5 RESIDUE 5AZ 12 CONECT C1 3 N2 N6 O8 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 H5 CONECT N6 2 C1 C5 CONECT N7 3 C3 H1N7 H2N7 CONECT O8 1 C1 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H1N7 1 N7 CONECT H2N7 1 N7 END HET 5AZ 12 HETSYN 5AZ 5-Azacytosine HETNAM 5AZ 6-amino-1,3,5-triazin-2(1H)-one FORMUL 5AZ C3 H4 N4 O1 RESIDUE 5B0 30 CONECT OAE 2 PAP HAE CONECT PAP 4 OAE OAF OAC CAJ CONECT OAF 2 PAP HAF CONECT OAC 1 PAP CONECT CAJ 4 PAP CAI HAJ1 HAJ2 CONECT CAI 4 CAJ CAN HAI1 HAI2 CONECT CAN 3 CAI CAH CAO CONECT CAH 3 CAN NAK HAH CONECT NAK 2 CAH CAL CONECT CAL 3 NAK CAA CAM CONECT CAA 4 CAL HAA1 HAA2 HAA3 CONECT CAM 3 CAL OAD CAO CONECT OAD 2 CAM HAD CONECT CAO 3 CAN CAM C1 CONECT C1 4 CAO O2 H11C H12C CONECT O2 2 C1 H2 CONECT HAE 1 OAE CONECT HAF 1 OAF CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD 1 OAD CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H2 1 O2 END HET 5B0 30 HETNAM 5B0 {2-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]et HETNAM 2 5B0 hyl}phosphonic acid FORMUL 5B0 C9 H14 N1 O5 P1 RESIDUE 5B1 17 CONECT C7 3 C6 C1 C2 CONECT C6 3 C7 C5 H6 CONECT C1 3 C7 N1 N2 CONECT N1 3 C1 HN1 HN1A CONECT C5 3 C6 C4 BR1 CONECT C4 3 C5 C3 H4 CONECT BR1 1 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 N3 CONECT N3 3 C2 N2 HN3 CONECT N2 2 C1 N3 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN3 1 N3 END HET 5B1 17 HETNAM 5B1 5-bromo-1H-indazol-3-amine FORMUL 5B1 C7 H6 Br1 N3 RESIDUE 5B2 27 CONECT C7 3 C6 C1 C2 CONECT C6 3 C7 C5 H6 CONECT C1 3 C7 N1 N2 CONECT N1 3 C1 HN1 HN1A CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 N3 CONECT N3 3 C2 N2 HN3 CONECT N2 2 C1 N3 CONECT C8 3 C5 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET 5B2 27 HETNAM 5B2 5-phenyl-1H-indazol-3-amine FORMUL 5B2 C13 H11 N3 RESIDUE 5B3 44 CONECT O1 1 S1 CONECT C7 3 C6 C8 H7 CONECT O2 1 S1 CONECT C6 3 C7 C5 H6 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C2 S1 HN1 CONECT C5 3 C6 S1 C10 CONECT C4 4 C2 H4 H4A H4B CONECT C3 4 C2 H3 H3A H3B CONECT C2 4 C1 N1 C4 C3 CONECT S1 4 O1 O2 N1 C5 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 C11 CONECT C11 3 C8 C17 C12 CONECT C17 3 C11 C16 H17 CONECT C16 3 C17 C15 C14 CONECT C15 3 C16 N4 N3 CONECT N4 3 C15 HN4 HN4A CONECT N3 2 C15 N2 CONECT N2 3 N3 C14 HN2 CONECT C14 3 C16 N2 C13 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT H12 1 C12 END HET 5B3 44 HETNAM 5B3 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonam HETNAM 2 5B3 ide FORMUL 5B3 C17 H20 N4 O2 S1 RESIDUE 5BA 62 CONECT CAO 4 CAM N H1 H2 CONECT CAM 4 CAO NBD H3 H4 CONECT NBD 3 CAM CAD CAN CONECT CAD 4 NBD H6 H7 H8 CONECT CAN 4 NBD CAP H9 H10 CONECT CAP 4 CAN N H11 H12 CONECT N 3 CAO CAP CA CONECT CA 4 N C H14 H15 CONECT C 3 CA O CAV CONECT O 1 C CONECT CAV 3 C CAJ CAH CONECT CAJ 3 CAV CAY H16 CONECT CAH 3 CAV CAI H17 CONECT CAI 3 CAH CAW H18 CONECT CAW 3 CAI OAT CAY CONECT OAT 2 CAW CAL CONECT CAL 4 OAT CAK H19 H20 CONECT CAK 4 CAL CAA H21 H22 CONECT CAA 4 CAK H23 H24 H25 CONECT CAY 3 CAJ CAW CAZ CONECT CAZ 3 CAY NAR NAS CONECT NAR 2 CAZ CBA CONECT NAS 3 CAZ CBB H5 CONECT CBB 3 NAS OAF CAX CONECT OAF 1 CBB CONECT CAX 3 CBB BR CBA CONECT BR 1 CAX CONECT CBA 3 NAR CAX CBC CONECT CBC 4 CBA CAC CAB H27 CONECT CAC 4 CBC H28 H29 H30 CONECT CAB 4 CBC H31 H32 H33 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAM CONECT H4 1 CAM CONECT H6 1 CAD CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAP CONECT H12 1 CAP CONECT H14 1 CA CONECT H15 1 CA CONECT H16 1 CAJ CONECT H17 1 CAH CONECT H18 1 CAI CONECT H19 1 CAL CONECT H20 1 CAL CONECT H21 1 CAK CONECT H22 1 CAK CONECT H23 1 CAA CONECT H24 1 CAA CONECT H25 1 CAA CONECT H27 1 CBC CONECT H28 1 CAC CONECT H29 1 CAC CONECT H30 1 CAC CONECT H31 1 CAB CONECT H32 1 CAB CONECT H33 1 CAB CONECT H5 1 NAS END HET 5BA 62 HETNAM 5BA 5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxy HETNAM 2 5BA phenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one FORMUL 5BA C23 H31 Br1 N4 O3 RESIDUE 5BB 72 CONECT CAU 4 CAS NBH H1 H2 CONECT CAS 4 CAU NBG H3 H4 CONECT NBG 3 CAS CAC CAT CONECT CAC 4 NBG H6 H7 H8 CONECT CAT 4 NBG CAV H9 H10 CONECT CAV 4 CAT NBH H11 H12 CONECT NBH 3 CAU CAV SBI CONECT SBI 4 NBH OAE OAF CAZ CONECT OAE 1 SBI CONECT OAF 1 SBI CONECT CAZ 3 SBI CAJ CAH CONECT CAJ 3 CAZ CBD H13 CONECT CAH 3 CAZ CAI H14 CONECT CAI 3 CAH CBA H15 CONECT CBA 3 CAI OAY CBD CONECT OAY 2 CBA CAL CONECT CAL 4 OAY CAB H16 H17 CONECT CAB 4 CAL H18 H19 H20 CONECT CBD 3 CAJ CBA CBE CONECT CBE 3 CBD NAW NAX CONECT NAW 2 CBE CBB CONECT NAX 3 CBE CBF H21 CONECT CBF 3 NAX OAD CBC CONECT OAD 1 CBF CONECT CBC 3 CBF BR CBB CONECT BR 1 CBC CONECT CBB 3 NAW CBC CAR CONECT CAR 4 CBB CAQ H22 H23 CONECT CAQ 4 CAR CAP H24 H5 CONECT CAP 4 CAQ CAO H25 H35 CONECT CAO 4 CAP CAN H26 H36 CONECT CAN 4 CAO CAM H27 H37 CONECT CAM 4 CAN CAK H28 H29 CONECT CAK 4 CAM CAA H30 H31 CONECT CAA 4 CAK H32 H33 H34 CONECT H1 1 CAU CONECT H2 1 CAU CONECT H3 1 CAS CONECT H4 1 CAS CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAT CONECT H10 1 CAT CONECT H11 1 CAV CONECT H12 1 CAV CONECT H13 1 CAJ CONECT H14 1 CAH CONECT H15 1 CAI CONECT H16 1 CAL CONECT H17 1 CAL CONECT H18 1 CAB CONECT H19 1 CAB CONECT H20 1 CAB CONECT H21 1 NAX CONECT H22 1 CAR CONECT H23 1 CAR CONECT H24 1 CAQ CONECT H25 1 CAP CONECT H26 1 CAO CONECT H27 1 CAN CONECT H28 1 CAM CONECT H29 1 CAM CONECT H30 1 CAK CONECT H31 1 CAK CONECT H32 1 CAA CONECT H33 1 CAA CONECT H34 1 CAA CONECT H5 1 CAQ CONECT H35 1 CAP CONECT H36 1 CAO CONECT H37 1 CAN END HET 5BB 72 HETNAM 5BB 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl HETNAM 2 5BB ]phenyl}-6-octylpyrimidin-4(3H)-one FORMUL 5BB C25 H37 Br1 N4 O4 S1 RESIDUE 5BC 74 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C12 C37 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C16 C17 C37 CONECT C14 3 C15 C18 O36 CONECT C15 3 C14 C16 C39 CONECT C16 3 C13 C15 H16 CONECT C17 3 C13 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 3 C23 C24 O32 CONECT C20 3 C21 C24 C27 CONECT C21 3 C20 C22 N26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT C24 3 C19 C20 H24 CONECT C25 3 N26 C27 H25 CONECT N26 3 C21 C25 C31 CONECT C27 3 C20 C25 H27 CONECT C28 3 O29 O30 C31 CONECT O29 2 C28 HO29 CONECT O30 1 C28 CONECT C31 4 N26 C28 H31 H31A CONECT O32 2 C19 C33 CONECT C33 4 O32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 O36 H35 H35A CONECT O36 2 C14 C35 CONECT C37 3 C7 C13 O38 CONECT O38 1 C37 CONECT C39 4 C15 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 H41 H41A H41B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT HO29 1 O29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 END HET 5BC 74 HETNAM 5BC (5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propox HETNAM 2 5BC y}-1H-indol-1-yl)acetic acid FORMUL 5BC C35 H33 N1 O5 RESIDUE 5BD 54 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N1 C4 CONECT C5 3 C6 C16 H5 CONECT C6 3 C5 C7 N2 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C15 H8 CONECT C9 3 O1 N1 C17 CONECT C11 3 C1 C12 C14 CONECT C12 3 C11 C13 C4 CONECT C13 3 C12 O2 C16 CONECT C14 3 C11 O3 C15 CONECT O1 1 C9 CONECT N1 3 C3 C9 H81 CONECT C4 3 C3 C12 H4 CONECT O2 1 C13 CONECT O3 1 C14 CONECT C15 3 C8 C14 C16 CONECT C16 3 C5 C13 C15 CONECT N2 3 C6 C10 HN2 CONECT C10 3 N2 O4 C18 CONECT O4 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT C17 4 C9 H9 N3 H10 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT C18 4 C10 H11 H12 N4 CONECT H81 1 N1 CONECT H9 1 C17 CONECT N3 3 C17 C19 C20 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT N4 3 C18 C21 C22 CONECT C19 4 N3 H16 H17 H18 CONECT C20 4 N3 H13 H14 H15 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT C21 4 N4 H19 H20 H21 CONECT C22 4 N4 H22 H23 H24 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C22 END HET 5BD 54 HETNAM 5BD N,N'-(9,10-dioxo-9,10-dihydroanthracene-2,7-diyl)bis[2- HETNAM 2 5BD (dimethylamino)acetamide] FORMUL 5BD C22 H24 N4 O4 RESIDUE 5BE 56 CONECT C1 4 C13 N14 H1 H1A CONECT C2 3 C3 N17 N18 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 N6 C8 CONECT N6 2 C5 N7 CONECT N7 3 C3 N6 HN7 CONECT C8 4 C5 H8 H8A H8B CONECT C9 3 C4 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 HN11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 4 C1 C12 H13 H13A CONECT N14 3 C1 C15 C28 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C12 C15 H16 H16A CONECT N17 2 C2 C20 CONECT N18 3 C2 C19 HN18 CONECT C19 3 N18 C20 C24 CONECT C20 3 N17 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 C22 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 N14 H28 H28A H28B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN18 1 N18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET 5BE 56 HETNAM 5BE 3-methyl-5-[5-(1-methylethyl)-1H-benzimidazol-2-yl]-N-( HETNAM 2 5BE 1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide FORMUL 5BE C21 H28 N6 O1 RESIDUE 5BF 82 CONECT C01 3 C02 C07 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 C05 CONECT C04 4 C03 C32 H3 H4 CONECT C05 3 C03 C06 H5 CONECT C06 3 C05 C07 H6 CONECT C07 3 C01 C06 O08 CONECT O08 2 C07 C09 CONECT C09 4 O08 C10 H7 H8 CONECT C10 4 C09 C11 H9 H10 CONECT C11 4 C10 C12 H11 H12 CONECT C12 4 C11 O13 H13 H14 CONECT O13 2 C12 C14 CONECT C14 3 O13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C19 H16 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C16 C18 C20 CONECT C20 4 C19 C21 H19 H20 CONECT C21 4 C20 C22 H21 H22 CONECT C22 3 C21 O23 C24 CONECT O23 1 C22 CONECT C24 3 C22 N25 C26 CONECT N25 3 C24 C28 H23 CONECT C26 3 C24 C27 H24 CONECT C27 3 C26 C28 H25 CONECT C28 3 N25 C27 C29 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H26 CONECT C32 4 C04 N31 C33 H27 CONECT C33 3 C32 O34 N35 CONECT O34 1 C33 CONECT N35 3 C33 C36 H28 CONECT C36 4 N35 C37 C39 H29 CONECT C37 3 C36 O38 H30 CONECT O38 1 C37 CONECT C39 4 C36 C40 H31 H32 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H33 CONECT C42 3 C41 C43 H34 CONECT C43 3 C42 C44 H35 CONECT C44 3 C43 C45 H36 CONECT C45 3 C40 C44 H37 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C04 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C09 CONECT H8 1 C09 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 N25 CONECT H24 1 C26 CONECT H25 1 C27 CONECT H26 1 N31 CONECT H27 1 C32 CONECT H28 1 N35 CONECT H29 1 C36 CONECT H30 1 C37 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C41 CONECT H34 1 C42 CONECT H35 1 C43 CONECT H36 1 C44 CONECT H37 1 C45 END HET 5BF 82 HETNAM 5BF (11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,2 HETNAM 2 5BF 2-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]tr HETNAM 3 5BF iaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide FORMUL 5BF C36 H37 N3 O6 RESIDUE 5BM 42 CONECT C01 3 C02 C04 C21 CONECT C02 2 C01 N03 CONECT N03 1 C02 CONECT C04 3 C01 N05 S06 CONECT N05 3 C04 HN05 HN0A CONECT S06 2 C04 C07 CONECT C07 3 S06 C08 C12 CONECT C08 3 C07 C09 N13 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT N13 3 C08 HN13 HN1A CONECT C21 3 C01 C22 C24 CONECT C22 2 C21 N23 CONECT N23 1 C22 CONECT C24 3 C21 N25 S26 CONECT N25 3 C24 HN25 HN2A CONECT S26 2 C24 C27 CONECT C27 3 S26 C28 C32 CONECT C28 3 C27 C29 N33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT N33 3 C28 HN33 HN3A CONECT HN05 1 N05 CONECT HN0A 1 N05 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN33 1 N33 CONECT HN3A 1 N33 END HET 5BM 42 HETNAM 5BM (2Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}buta HETNAM 2 5BM nedinitrile FORMUL 5BM C18 H16 N6 S2 RESIDUE 5BN 38 CONECT N22 3 C21 H221 H222 CONECT C21 4 N22 C20 H211 H212 CONECT C20 4 C21 N19 H201 H202 CONECT N19 3 C20 C7 H19 CONECT C7 3 N19 C8 C4 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C15 N18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 3 C14 C17 H18 CONECT C10 3 C9 C11 C5 CONECT C11 3 C10 O13 N12 CONECT O13 1 C11 CONECT N12 3 C11 C6 H12 CONECT C6 3 N12 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 F C4 CONECT F 1 C3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C10 C6 C4 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 N19 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 N18 CONECT H12 1 N12 CONECT H1 1 C1 CONECT H2 1 C2 END HET 5BN 38 HETNAM 5BN 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZ HETNAM 2 5BN O[CD]INDOL-2(1H)-ONE FORMUL 5BN C17 H15 F1 N4 O1 RESIDUE 5BO 57 CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 CAL HAB HABA HABB CONECT CAC 4 NBB HAC HACA HACB CONECT OAD 1 CBA CONECT OAE 1 SBD CONECT OAF 1 SBD CONECT BRAG 1 CAX CONECT CAH 3 CAI CAU HAH CONECT CAI 3 CAH CAV HAI CONECT CAJ 3 CAU CAY HAJ CONECT CAK 4 CAA CAM HAK HAKA CONECT CAL 4 CAB CAW HAL HALA CONECT CAM 4 CAK OAT HAM HAMA CONECT CAN 4 CAP NBB HAN HANA CONECT CAO 4 CAQ NBB HAO HAOA CONECT CAP 4 CAN NBC HAP HAPA CONECT CAQ 4 CAO NBC HAQ HAQA CONECT NAR 2 CAW CAZ CONECT NAS 3 CAZ CBA HNAS CONECT OAT 2 CAM CAV CONECT CAU 3 CAH CAJ SBD CONECT CAV 3 CAI OAT CAY CONECT CAW 3 CAL NAR CAX CONECT CAX 3 BRAG CAW CBA CONECT CAY 3 CAJ CAV CAZ CONECT CAZ 3 NAR NAS CAY CONECT CBA 3 OAD NAS CAX CONECT NBB 3 CAC CAN CAO CONECT NBC 3 CAP CAQ SBD CONECT SBD 4 OAE OAF CAU NBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAS 1 NAS END HET 5BO 57 HETNAM 5BO 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl] HETNAM 2 5BO -2-propoxyphenyl}pyrimidin-4(3H)-one FORMUL 5BO C20 H27 Br1 N4 O4 S1 RESIDUE 5BP 31 CONECT N1 2 C2 N9 CONECT C4 3 C5 C3 N9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 H7 CONECT C10 3 C15 C3 N11 CONECT C15 3 C10 C14 H15 CONECT C17 4 N16 C18 C19 H17 CONECT C2 3 N1 C3 H2 CONECT C3 3 C4 C10 C2 CONECT N8 2 C7 N9 CONECT N9 3 N1 C4 N8 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N16 CONECT N13 2 C12 C14 CONECT C14 3 C15 N13 H14 CONECT N16 3 C17 C12 HN16 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C17 C18 H19 H19A CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H2 1 C2 CONECT H14 1 C14 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 END HET 5BP 31 HETNAM 5BP N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin- HETNAM 2 5BP 2-amine FORMUL 5BP C13 H12 N6 RESIDUE 5BR 17 CONECT BR1 1 C1 CONECT C1 4 BR1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET 5BR 17 HETNAM 5BR 1-BROMOPENTANE FORMUL 5BR C5 H11 Br1 RESIDUE 5BT 29 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 BR5 C6 CONECT BR5 1 C5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET 5BT 29 HETSYN 5BT 5-bromo-2'-doxy-D-cytidine HETNAM 5BT 5-bromo-2'-deoxycytidine FORMUL 5BT C9 H12 Br1 N3 O4 RESIDUE 5BU 34 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT BR 1 C5 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H6 1 C6 END HET 5BU 34 HETNAM 5BU 5-BROMO-URIDINE-5'-MONOPHOSPHATE FORMUL 5BU C9 H12 Br1 N2 O9 P1 RESIDUE 5C1 23 CONECT CAA 3 CAE NAI OAN CONECT OAB 2 NAL HOAB CONECT CAC 3 CAD NAI HAC CONECT CAD 3 CAC CAF OAN CONECT CAE 3 CAA NAL OAO CONECT CAF 3 CAD CAG CAK CONECT CAG 3 CAF CAH CL CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT NAI 2 CAA CAC CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAF CAJ HAK CONECT NAL 3 OAB CAE HNAL CONECT OAN 2 CAA CAD CONECT OAO 1 CAE CONECT CL 1 CAG CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HNAL 1 NAL END HET 5C1 23 HETNAM 5C1 5-(2-chlorophenyl)-N-hydroxy-1,3-oxazole-2-carboxamide FORMUL 5C1 C10 H7 Cl1 N2 O3 RESIDUE 5C3 40 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT O08 1 C11 CONECT N09 3 C10 H091 H092 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 C11 HP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 4 C10 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C11 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C11 3 O08 NP2 C18 CONECT C20 4 C15 C19 H201 H202 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H06 1 C06 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H091 1 N09 CONECT H092 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H15 1 C15 CONECT HP2 1 NP2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET 5C3 40 HETNAM 5C3 4-(aminomethyl)-N-(benzenesulfonyl)cyclohexanecarboxami HETNAM 2 5C3 de FORMUL 5C3 C14 H20 N2 O3 S1 RESIDUE 5CA 48 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HG CONECT C 3 CA O N3S CONECT O 1 C CONECT N3S 3 C S H3S CONECT S 4 N3S O1S O2S O5' CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 SG CONECT H3S 1 N3S CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET 5CA 48 HETNAM 5CA 5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE FORMUL 5CA C13 H19 N7 O7 S2 RESIDUE 5CB 55 CONECT O1 2 C20 H1 CONECT CL2 1 C6 CONECT CL3 1 C17 CONECT C4 3 C5 C6 H4 CONECT C5 3 C4 C7 H5 CONECT C6 3 CL2 C4 C8 CONECT C7 3 C5 C9 S10 CONECT C8 3 C6 C9 H8 CONECT C9 3 C7 C8 C12 CONECT S10 2 C7 C11 CONECT C11 3 S10 C12 H11 CONECT C12 3 C9 C11 C13 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C16 O32 CONECT C16 4 C15 N18 H161 H162 CONECT C17 4 CL3 N18 C19 H117 CONECT N18 3 C16 C17 C20 CONECT C19 4 C17 N21 H19 H191 CONECT C20 4 O1 N18 C22 H220 CONECT N21 2 C19 C22 CONECT C22 3 C20 N21 N23 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 C27 H251 H252 CONECT C26 3 C27 C28 H26 CONECT C27 3 C25 C26 N29 CONECT C28 3 C26 C30 H28 CONECT N29 2 C27 C31 CONECT C30 3 C28 C31 H30 CONECT C31 3 N29 C30 H31 CONECT O32 1 C15 CONECT H1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H117 1 C17 CONECT H19 1 C19 CONECT H191 1 C19 CONECT H220 1 C20 CONECT H23 1 N23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 END HET 5CB 55 HETNAM 5CB N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OX HETNAM 2 5CB O-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAM HETNAM 3 5CB IDE FORMUL 5CB C22 H23 Cl2 N5 O2 S1 RESIDUE 5CD 31 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT O2' 2 C2' H2' CONECT C2' 4 O2' C3' C1' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' CL H5'1 H5'2 CONECT CL 1 C5' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2' 1 O2' CONECT HA 1 C2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' END HET 5CD 31 HETNAM 5CD 5'-CHLORO-5'-DEOXYADENOSINE FORMUL 5CD C10 H12 Cl1 N5 O3 RESIDUE 5CF 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 O5' OP1 OP2 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 F5 C6 CONECT F5 1 C5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT HOP3 1 OP3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP1 1 OP1 END HET 5CF 35 HETNAM 5CF 5-fluorocytidine 5'-(dihydrogen phosphate) FORMUL 5CF C9 H13 F1 N3 O8 P1 RESIDUE 5CG 32 CONECT CL5' 1 C5' CONECT C5' 4 CL5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 5CG 32 HETNAM 5CG 5'-CHLORO-5'-DEOXY-GUANOSINE FORMUL 5CG C10 H12 Cl1 N5 O4 RESIDUE 5CH 39 CONECT N9 2 C10 C8 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT O24 1 S21 CONECT S21 4 O24 O23 C22 C1 CONECT O23 1 S21 CONECT C22 4 S21 H22 H22A H22B CONECT C1 3 C2 C6 S21 CONECT C3 3 C2 C4 H3 CONECT C7 3 C4 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 CL20 C10 CONECT CL20 1 C11 CONECT C10 3 N9 C11 H10 CONECT C8 3 N9 C7 C13 CONECT C13 3 C8 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C19 N15 CONECT C19 4 C16 H19 H19A H19B CONECT N15 2 C16 C14 CONECT C14 3 C13 N15 H14 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H14 1 C14 END HET 5CH 39 HETNAM 5CH 5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bi HETNAM 2 5CH pyridine FORMUL 5CH C18 H15 Cl1 N2 O2 S1 RESIDUE 5CI 51 CONECT O41 2 C51 H1 CONECT C51 3 O41 O31 C41 CONECT O31 1 C51 CONECT C41 4 C51 C31 H2 H3 CONECT C31 4 C41 C21 O71 C61 CONECT C21 4 C31 C11 H4 H5 CONECT C11 3 C21 O21 O11 CONECT O21 1 C11 CONECT O11 2 C11 H6 CONECT O71 2 C31 H7 CONECT C61 3 C31 O51 N5' CONECT O51 1 C61 CONECT N5' 3 C61 C5' H8 CONECT C5' 4 N5' C4' H9 H10 CONECT C4' 4 C5' O4' C3' H11 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H12 CONECT O3' 2 C3' H13 CONECT C2' 4 C3' O2' C1' H14 CONECT O2' 2 C2' H15 CONECT C1' 4 O4' C2' N9 H16 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 BR8 N7 CONECT BR8 1 C8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H17 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H18 H19 CONECT H1 1 O41 CONECT H2 1 C41 CONECT H3 1 C41 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 O11 CONECT H7 1 O71 CONECT H8 1 N5' CONECT H9 1 C5' CONECT H10 1 C5' CONECT H11 1 C4' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C2' CONECT H15 1 O2' CONECT H16 1 C1' CONECT H17 1 C2 CONECT H18 1 N6 CONECT H19 1 N6 END HET 5CI 51 HETNAM 5CI 8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropa HETNAM 2 5CI noyl]amino}-5'-deoxyadenosine FORMUL 5CI C16 H19 Br1 N6 O9 RESIDUE 5CL 12 CONECT C1 3 C2 C6 CL5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL4 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 CL2 CONECT C6 3 C1 C5 CL3 CONECT CL1 1 C4 CONECT CL2 1 C5 CONECT CL3 1 C6 CONECT CL4 1 C3 CONECT CL5 1 C1 CONECT H2 1 C2 END HET 5CL 12 HETNAM 5CL 1,2,3,4,5-PENTACHLOROBENZENE FORMUL 5CL C6 H1 Cl5 RESIDUE 5CM 37 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 5CM 37 HETNAM 5CM 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL 5CM C10 H16 N3 O7 P1 RESIDUE 5CN 46 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 4 C8 C11 H71 H72 CONECT C8 4 C7 N1 H81 H82 CONECT C9 4 C10 N1 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C7 C10 C12 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C4 O1 H131 H132 CONECT C14 3 C15 N2 O2 CONECT C15 3 C14 C16 O3 CONECT C16 3 C15 C17 H16 CONECT C19 2 C18 N3 CONECT C4 3 C3 C13 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N2 CONECT N1 3 C1 C8 C9 CONECT O1 2 C13 HO1 CONECT N2 3 C14 C6 HN2 CONECT O2 1 C14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 O3 CONECT O3 2 C15 C18 CONECT N3 1 C19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H17 1 C17 END HET 5CN 46 HETNAM 5CN 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-M HETNAM 2 5CN ETHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE FORMUL 5CN C19 H21 N3 O3 RESIDUE 5CO 57 CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 CAL HAB HABA HABB CONECT CAC 4 NBB HAC HACA HACB CONECT OAD 1 CBA CONECT OAE 1 SBD CONECT OAF 1 SBD CONECT CLAG 1 CAX CONECT CAH 3 CAI CAU HAH CONECT CAI 3 CAH CAV HAI CONECT CAJ 3 CAU CAY HAJ CONECT CAK 4 CAA CAM HAK HAKA CONECT CAL 4 CAB CAW HAL HALA CONECT CAM 4 CAK OAT HAM HAMA CONECT CAN 4 CAP NBB HAN HANA CONECT CAO 4 CAQ NBB HAO HAOA CONECT CAP 4 CAN NBC HAP HAPA CONECT CAQ 4 CAO NBC HAQ HAQA CONECT NAR 2 CAW CAZ CONECT NAS 3 CAZ CBA HNAS CONECT OAT 2 CAM CAV CONECT CAU 3 CAH CAJ SBD CONECT CAV 3 CAI OAT CAY CONECT CAW 3 CAL NAR CAX CONECT CAX 3 CLAG CAW CBA CONECT CAY 3 CAJ CAV CAZ CONECT CAZ 3 NAR NAS CAY CONECT CBA 3 OAD NAS CAX CONECT NBB 3 CAC CAN CAO CONECT NBC 3 CAP CAQ SBD CONECT SBD 4 OAE OAF CAU NBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAS 1 NAS END HET 5CO 57 HETNAM 5CO 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl HETNAM 2 5CO ]-2-propoxyphenyl}pyrimidin-4(3H)-one FORMUL 5CO C20 H27 Cl1 N4 O4 S1 RESIDUE 5CP 47 CONECT C4 3 C5 N3 N1G CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 N1X CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT C1U 4 C1W C1T H1U H1UA CONECT C1W 4 C1U C1T H1W H1WA CONECT C1T 4 C1U C1W C1R H1T CONECT C1R 3 C1T C1S N1Q CONECT C1S 3 C1R C1H H1S CONECT N1Q 3 C1R N1P HN1Q CONECT N1P 2 N1Q C1H CONECT C1H 3 C1S N1P N1G CONECT N1G 3 C4 C1H HN1G CONECT N1X 3 C6 C1Y HN1X CONECT C1Y 4 N1X H1Y H1YA H1YB CONECT C2 3 N1 N3 N1I CONECT N1I 3 C2 C1J HN1I CONECT C1J 3 N1I C1O C1K CONECT C1O 3 C1J C1N H1O CONECT C1N 3 C1O C1M H1N CONECT C1K 3 C1J C1L H1K CONECT C1L 3 C1K C1M H1L CONECT C1M 3 C1N C1L C1V CONECT C1V 4 C1M C1Z H1V H1VA CONECT C1Z 2 C1V N1A CONECT N1A 1 C1Z CONECT H5 1 C5 CONECT H1U 1 C1U CONECT H1UA 1 C1U CONECT H1W 1 C1W CONECT H1WA 1 C1W CONECT H1T 1 C1T CONECT H1S 1 C1S CONECT HN1Q 1 N1Q CONECT HN1G 1 N1G CONECT HN1X 1 N1X CONECT H1Y 1 C1Y CONECT H1YA 1 C1Y CONECT H1YB 1 C1Y CONECT HN1I 1 N1I CONECT H1O 1 C1O CONECT H1N 1 C1N CONECT H1K 1 C1K CONECT H1L 1 C1L CONECT H1V 1 C1V CONECT H1VA 1 C1V END HET 5CP 47 HETNAM 5CP [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methyl HETNAM 2 5CP amino)pyrimidin-2-yl}amino)phenyl]acetonitrile FORMUL 5CP C19 H20 N8 RESIDUE 5CS 32 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT C 3 CA O OXT CONECT O 1 C CONECT CI 4 NI CJ CF HI CONECT NI 3 CI HN1 HN2A CONECT CJ 3 CI OJ1 OJ2 CONECT OJ1 2 CJ HJ1 CONECT OJ2 1 CJ CONECT CF 4 CI OF CE HF CONECT OF 2 CF NX CONECT NX 3 OF CD HX CONECT CD 4 SG NX CE HD CONECT CE 4 CF CD HE3 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HI 1 CI CONECT HN1 1 NI CONECT HN2A 1 NI CONECT HJ1 1 OJ1 CONECT HF 1 CF CONECT HX 1 NX CONECT HD 1 CD CONECT HE3 1 CE CONECT HE2 1 CE CONECT HXT 1 OXT END HET 5CS 32 HETNAM 5CS 2-AMINO-3-(CYSTEIN-S-YL)-ISOXAZOLIDIN-5-YL-ACETIC ACID FORMUL 5CS C8 H15 N3 O5 S1 RESIDUE 5CU 15 CONECT O53 1 C51 CONECT C51 3 O53 O52 C5 CONECT O52 2 C51 H1 CONECT C5 3 C51 C4 C6 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 H2 CONECT C6 3 C5 N1 H4 CONECT H1 1 O52 CONECT H3 1 N3 CONECT H4 1 C6 CONECT H2 1 N1 END HET 5CU 15 HETNAM 5CU 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic aci HETNAM 2 5CU d FORMUL 5CU C5 H4 N2 O4 RESIDUE 5CW 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 CL1 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CL1 1 CZ3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 5CW 27 HETNAM 5CW 5-chloro-L-tryptophan FORMUL 5CW C11 H11 Cl1 N2 O2 RESIDUE 5CY 74 CONECT N1 3 C10 C11 C14 CONECT C1 4 C2 H1 H2 H3 CONECT O1 2 C13 H4 CONECT C10 3 N1 C20 C9 CONECT C11 4 N1 C12 H5 H6 CONECT C12 4 C11 C13 H7 H8 CONECT C13 4 O1 C12 H9 H10 CONECT C14 3 N1 C15 C19 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 H12 CONECT C17 3 C16 C18 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C14 C18 C20 CONECT O2 2 C25 H15 CONECT C2 4 C1 C3 C31 C4 CONECT N2 3 C23 C26 C4 CONECT C20 4 C10 C19 C21 C22 CONECT C21 4 C20 H16 H17 H18 CONECT C22 4 C20 H19 H20 H21 CONECT C23 4 N2 C24 H22 H23 CONECT C24 4 C23 C25 H24 H25 CONECT C25 4 O2 C24 H26 H27 CONECT C26 3 N2 C27 C31 CONECT C27 3 C26 C28 H28 CONECT C28 3 C27 C29 H29 CONECT C29 3 C28 C30 H30 CONECT C3 4 C2 H31 H32 H33 CONECT C30 3 C29 C31 H34 CONECT C31 3 C2 C26 C30 CONECT C4 3 C2 N2 C5 CONECT C5 3 C4 C6 H36 CONECT C6 3 C5 C7 H37 CONECT C7 3 C6 C8 H38 CONECT C8 3 C7 C9 H39 CONECT C9 3 C10 C8 H40 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 O1 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 O2 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C24 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H28 1 C27 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H34 1 C30 CONECT H36 1 C5 CONECT H37 1 C6 CONECT H38 1 C7 CONECT H39 1 C8 CONECT H40 1 C9 END HET 5CY 74 HETSYN 5CY N,N'-(dipropyl)-tetramethylindodicarbocyanine HETNAM 5CY 1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl HETNAM 2 5CY )-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3 HETNAM 3 5CY -dien-1-yl}-3,3-dimethyl-3H-indolium FORMUL 5CY C31 H39 N2 O2 1+ RESIDUE 5DE 36 CONECT O19 1 C15 CONECT C15 3 O19 O16 C7 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C7 3 C15 C8 C5 CONECT C8 3 C7 N10 C9 CONECT N10 2 C8 N4 CONECT C9 4 C8 H91 H92 H93 CONECT C5 3 C7 C6 N4 CONECT C6 4 C5 H61 H62 H63 CONECT N4 3 N10 C5 C3 CONECT C3 3 N4 C2 C11 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C13 H1 CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 N14 CONECT N14 3 C13 H141 H142 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 END HET 5DE 36 HETNAM 5DE 1-(4-AMINOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC HETNAM 2 5DE ACID ETHYL ESTER FORMUL 5DE C14 H17 N3 O2 RESIDUE 5DI 21 CONECT C1 4 C2 O5 H11C H12C CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3C CONECT O3 2 C3 H3O CONECT C4 4 C3 O4 C5 H4C CONECT O4 2 C4 H4O CONECT C5 4 C4 O5 C6 F1 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6O CONECT F1 1 C5 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H3C 1 C3 CONECT H3O 1 O3 CONECT H4C 1 C4 CONECT H4O 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6O 1 O6 END HET 5DI 21 HETNAM 5DI 2-OXO-1,2,DIDEOXY-5F-D-IDOPYRANOSE FORMUL 5DI C6 H9 F1 O5 RESIDUE 5DM 41 CONECT O 1 C1 CONECT C1 3 O CA1 OXT CONECT N1 3 CA1 C HN1 CONECT SD 2 CE CG1 CONECT CE 4 SD HE HEA HEB CONECT CA1 4 C1 N1 CB1 HA1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CG1 4 SD CB1 HG1 HG1A CONECT C 4 N1 CA H HA CONECT N 3 CA HN HNA CONECT CA 4 C N CB HAA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT HN1 1 N1 CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 5DM 41 HETNAM 5DM N-[(2S)-2-amino-3-phenylpropyl]-D-methionine FORMUL 5DM C14 H22 N2 O2 S1 RESIDUE 5DP 91 CONECT C1 4 C2 C30 O3 H1 CONECT C2 4 C1 O4 C28 H2 CONECT C3 4 C4 C7 O8 H3 CONECT O1 2 C29 C30 CONECT O2 2 C31 HO2 CONECT O14 1 C15 CONECT C15 3 O14 C16 N1 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 N2 H19 H19A CONECT N2 3 C19 C23 C20 CONECT C23 3 N2 O15 C22 CONECT O15 1 C23 CONECT C22 4 C23 C21 H22 H22A CONECT C21 4 C22 C20 H21 H21A CONECT C20 3 N2 C21 O16 CONECT O16 1 C20 CONECT N1 3 C15 C14 HN1 CONECT C14 4 N1 C13 H14 H14A CONECT C13 4 C14 O13 H13 H13A CONECT O13 2 C13 C12 CONECT C12 4 O13 C11 H12 H12A CONECT C11 4 C12 O12 H11 H11A CONECT O12 2 C11 C10 CONECT C10 4 O12 C9 H10 H10A CONECT C9 4 C10 O11 H9 H9A CONECT O11 2 C9 C6 CONECT C6 4 O11 C5 O6 H6 CONECT C5 4 C6 O10 C4 H5 CONECT O10 2 C5 HO10 CONECT C4 4 C3 C5 O9 H4 CONECT O9 2 C4 HO9 CONECT C7 4 C3 C8 O6 H7 CONECT C8 4 C7 O7 H8 H8A CONECT O7 2 C8 HO7 CONECT O6 2 C6 C7 CONECT O8 2 C3 C29 CONECT C29 4 O1 O8 C28 H29 CONECT C30 4 C1 O1 C31 H30 CONECT C31 4 O2 C30 H31 H31A CONECT O3 2 C1 HO3 CONECT O4 2 C2 HO4 CONECT C28 4 C2 C29 O5 H28 CONECT O5 2 C28 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN1 1 N1 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO10 1 O10 CONECT H4 1 C4 CONECT HO9 1 O9 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO7 1 O7 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H28 1 C28 CONECT HO5 1 O5 END HET 5DP 91 HETNAM 5DP 5-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-{2-[(4-O-alpha-D-i HETNAM 2 5DP dopyranosyl-alpha-D-mannopyranosyl)oxy]ethoxy}ethoxy)et HETNAM 3 5DP hyl]pentanamide FORMUL 5DP C27 H46 N2 O16 RESIDUE 5DR 49 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAO CONECT C5 3 C4 C6 CAF CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAO HAA HAAA HAAB CONECT CAB 4 OAS HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT CAE 2 CAF CAP CONECT CAF 2 C5 CAE CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAJ HAH CONECT CAI 3 CAG CAK HAI CONECT CAJ 3 CAH CAV HAJ CONECT CAK 3 CAI CAV HAK CONECT CAL 3 CAM CAW HAL CONECT CAM 3 CAL CAZ HAM CONECT CAN 3 CAW CAX HAN CONECT CAO 4 C4 CAA HAO HAOA CONECT CAP 4 CAE CAX HAP HAPA CONECT OAS 2 CAB CAZ CONECT CAV 3 CAJ CAK CAW CONECT CAW 3 CAL CAN CAV CONECT CAX 3 CAN CAP CAZ CONECT CAZ 3 CAM OAS CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET 5DR 49 HETNAM 5DR 6-ethyl-5-[3-(4-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyr HETNAM 2 5DR imidine-2,4-diamine FORMUL 5DR C22 H22 N4 O1 RESIDUE 5DS 25 CONECT C1 4 N1 H11 H12 H13 CONECT N1 3 C1 C2 C3 CONECT C2 4 N1 H21 H22 H23 CONECT C3 3 N1 S1 N2 CONECT S1 2 C3 C4 CONECT N2 2 C3 N3 CONECT N3 2 N2 C4 CONECT C4 3 S1 N3 C5 CONECT C5 4 C4 N4 S2 H5 CONECT N4 3 C5 HN41 HN42 CONECT S2 4 C5 O2 O3 N5 CONECT O2 1 S2 CONECT O3 1 S2 CONECT N5 3 S2 HN51 HN52 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET 5DS 25 HETNAM 5DS (R)-1-AMINO-1-[5-(DIMETHYLAMINO)-1,3,4-THIADIAZOL-2-YL] HETNAM 2 5DS METHANESULFONAMIDE FORMUL 5DS C5 H11 N5 O2 S2 RESIDUE 5EA 50 CONECT I1 1 C23 CONECT C23 3 I1 C21 C19 CONECT C21 3 C23 C16 H21 CONECT C16 3 C21 C10 H16 CONECT C19 3 C23 C15 H19 CONECT C15 3 C19 F20 C10 CONECT F20 1 C15 CONECT C10 3 C16 C15 N5 CONECT N5 3 C10 C2 HN5 CONECT C2 3 N5 C6 C1 CONECT C6 3 C2 F1 C11 CONECT F1 1 C6 CONECT C11 3 C6 F17 C9 CONECT F17 1 C11 CONECT C9 3 C11 C4 H9 CONECT C4 3 C9 C1 H4 CONECT C1 3 C2 C4 C3 CONECT C3 3 C1 O7 N8 CONECT O7 2 C3 C13 CONECT C13 3 O7 N14 N18 CONECT N14 2 C13 N8 CONECT N8 2 C3 N14 CONECT N18 3 C13 C22 H18 CONECT C22 4 N18 C24 H221 H222 CONECT C24 4 C22 N26 H241 H242 CONECT N26 3 C24 C27 C28 CONECT C27 4 N26 C29 H271 H272 CONECT C29 4 C27 O31 H291 H292 CONECT O31 2 C29 C30 CONECT C30 4 O31 C28 H301 H302 CONECT C28 4 N26 C30 H281 H282 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HN5 1 N5 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H18 1 N18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 END HET 5EA 50 HETNAM 5EA 5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]PHENYL} HETNAM 2 5EA -N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2-AMINE FORMUL 5EA C20 H19 F3 I1 N5 O2 RESIDUE 5EE 35 CONECT S19 4 O20 O21 N22 C24 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 N1 H22 CONECT C24 3 S19 S3 C30 CONECT S3 2 C24 C27 CONECT C27 3 S3 C29 H27 CONECT C29 3 C27 C30 H29 CONECT C30 3 C24 C29 H30 CONECT C1 4 C2 C14 H11 H12 CONECT C2 3 C1 C4 C3 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C6 3 C8 C3 CL2 CONECT C8 3 C5 C6 CL1 CONECT CL1 1 C8 CONECT N1 3 N22 C9 C7 CONECT C9 3 N1 S1 S2 CONECT C14 4 C1 C7 S1 H14 CONECT C7 3 N1 C14 O1 CONECT C3 3 C2 C6 H3 CONECT S1 2 C9 C14 CONECT S2 1 C9 CONECT O1 1 C7 CONECT CL2 1 C6 CONECT H22 1 N22 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H14 1 C14 CONECT H3 1 C3 END HET 5EE 35 HETNAM 5EE 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMI HETNAM 2 5EE NO)-4-OXO-2-THIONOTHIAZOLIDINE FORMUL 5EE C14 H10 Cl2 N2 O3 S4 RESIDUE 5EH 42 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C01 C03 C04 CONECT C03 4 N02 H03 H03A H03B CONECT C04 4 N02 C05 H04 H04A CONECT C05 4 C04 C06 H05 H05A CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 C21 CONECT C08 3 C07 C09 C13 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C08 C12 C14 CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C07 C16 C20 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H03B 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET 5EH 42 HETNAM 5EH (3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl HETNAM 2 5EH propan-1-amine FORMUL 5EH C19 H21 N1 O1 RESIDUE 5EL 61 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 2 C6 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 C10 C13 O1 CONECT C10 4 C9 N1 H101 H102 CONECT N1 3 C10 C11 C15 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C9 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N1 C14 H151 H152 CONECT O1 2 C9 HA CONECT O2 2 C3 C16 CONECT C16 3 O2 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 O3 N2 CONECT O3 1 C22 CONECT N2 3 C22 C23 HB CONECT C23 4 N2 C24 H231 H232 CONECT C24 3 C23 C25 C28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 N3 H26 CONECT N3 2 C26 C27 CONECT C27 3 N3 C28 H27 CONECT C28 3 C24 C27 H28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT HA 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HB 1 N2 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H27 1 C27 END HET 5EL 61 HETNAM 5EL 4-(4-{[(3S)-3-HYDROXY-1-AZABICYCLO[2.2.2]OCT-3-YL]ETHYN HETNAM 2 5EL YL}PHENOXY)-N-(PYRIDIN-4-YLMETHYL)BENZAMIDE FORMUL 5EL C28 H27 N3 O3 RESIDUE 5EO 57 CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 CAL HAB HABA HABB CONECT CAC 4 NBA HAC HACA HACB CONECT OAD 1 CAZ CONECT OAE 1 SBC CONECT OAF 1 SBC CONECT CAG 3 CAH CAV HAG CONECT CAH 3 CAG CAW HAH CONECT CAI 3 CAV CAX HAI CONECT CAJ 3 CAU CAZ HAJ CONECT CAK 4 CAA CAM HAK HAKA CONECT CAL 4 CAB CAU HAL HALA CONECT CAM 4 CAK OAT HAM HAMA CONECT CAN 4 CAP NBA HAN HANA CONECT CAO 4 CAQ NBA HAO HAOA CONECT CAP 4 CAN NBB HAP HAPA CONECT CAQ 4 CAO NBB HAQ HAQA CONECT NAR 2 CAU CAY CONECT NAS 3 CAY CAZ HNAS CONECT OAT 2 CAM CAW CONECT CAU 3 CAJ CAL NAR CONECT CAV 3 CAG CAI SBC CONECT CAW 3 CAH OAT CAX CONECT CAX 3 CAI CAW CAY CONECT CAY 3 NAR NAS CAX CONECT CAZ 3 OAD CAJ NAS CONECT NBA 3 CAC CAN CAO CONECT NBB 3 CAP CAQ SBC CONECT SBC 4 OAE OAF CAV NBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAS 1 NAS END HET 5EO 57 HETNAM 5EO 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propo HETNAM 2 5EO xyphenyl}pyrimidin-4(3H)-one FORMUL 5EO C20 H28 N4 O4 S1 RESIDUE 5EY 49 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 HA CONECT C4 3 C3 C5 H4 CONECT C12 3 C13 C11 H12 CONECT C1 3 C2 C6 H1 CONECT C13 3 C12 C14 H13 CONECT C5 3 C4 C6 C9 CONECT C11 3 C12 C16 C10 CONECT C16 3 C11 C15 C17 CONECT C6 3 C1 C5 C7 CONECT C14 3 C13 C15 O23 CONECT C15 3 C16 C14 O20 CONECT C9 3 C5 C10 C8 CONECT C10 3 C11 C9 H10 CONECT C17 3 C16 O19 O18 CONECT C26 3 C25 O28 O27 CONECT C7 4 C6 C8 H71C H72C CONECT C22 4 C21 O23 H22A H22B CONECT C8 4 C9 C7 O29 H8 CONECT C21 4 C22 C24 O20 H21 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C21 C25 H241 H242 CONECT O19 2 C17 H19 CONECT O28 2 C26 H28 CONECT O18 1 C17 CONECT O27 1 C26 CONECT O23 2 C14 C22 CONECT O20 2 C15 C21 CONECT O29 2 C8 H29 CONECT H3 1 C3 CONECT HA 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H8 1 C8 CONECT H19 1 O19 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 CONECT H21 1 C21 CONECT H29 1 O29 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H22A 1 C22 CONECT H12 1 C12 CONECT H22B 1 C22 END HET 5EY 49 HETNAM 5EY (3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl- HETNAM 2 5EY 2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benz HETNAM 3 5EY odioxine-5-carboxylic acid FORMUL 5EY C22 H20 O7 RESIDUE 5EZ 34 CONECT N1 3 C2 C3 H1 CONECT C2 4 N1 C4 H21C H22C CONECT C3 4 N1 C5 H31C H32C CONECT C4 4 C2 C5 C6 H4 CONECT C5 4 C3 C4 H51C H52C CONECT C6 4 C4 O7 H61C H62C CONECT O7 2 C6 C11 CONECT C8 3 C9 C14 H8 CONECT C9 3 C8 C11 CL2 CONECT C11 3 O7 C9 C13 CONECT C13 3 C11 C15 H131 CONECT C14 3 C8 C15 C19 CONECT C15 3 C13 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 3 C17 C19 H18 CONECT C19 3 C14 N18 O21 CONECT O21 1 C19 CONECT CL2 1 C9 CONECT H1 1 N1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 N18 END HET 5EZ 34 HETNAM 5EZ 7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H HETNAM 2 5EZ )-one FORMUL 5EZ C14 H15 Cl1 N2 O2 RESIDUE 5F1 30 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HA CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' F19 H5'1 H5'2 CONECT F19 1 C5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET 5F1 30 HETNAM 5F1 5'-FLUORO-2',5'-DIDEOXYADENOSINE FORMUL 5F1 C10 H12 F1 N5 O2 RESIDUE 5FA 57 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O5' 2 C5' PA CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N9 O4' C2' H1' CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O1G O3G CONECT O2G 1 PG CONECT O1G 2 PG H1G CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD H2D CONECT O3D 2 PD PE CONECT PE 4 O3D O1E O2E O3E CONECT O1E 1 PE CONECT O2E 2 PE H2E CONECT O3E 2 PE H3E CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H1G 1 O1G CONECT H2D 1 O2D CONECT H2E 1 O2E CONECT H3E 1 O3E END HET 5FA 57 HETNAM 5FA ADENOSINE-5'-PENTAPHOSPHATE FORMUL 5FA C10 H18 N5 O19 P5 RESIDUE 5FB 42 CONECT C15 3 C14 C16 H15 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 C24 CONECT C22 2 C21 N23 CONECT C24 3 C21 C25 H24 CONECT C26 4 C25 F27 F28 F29 CONECT C01 4 O02 H01 H01A H01B CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C16 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 C14 CONECT C06 4 C05 C07 H06 H06A CONECT C07 4 C06 S08 C12 H07 CONECT S08 2 C07 C09 CONECT C09 3 S08 O10 N11 CONECT O10 1 C09 CONECT N11 3 C09 C12 HN11 CONECT C12 3 C07 N11 O13 CONECT O13 1 C12 CONECT C14 3 C15 C05 H14 CONECT C16 3 C15 C03 O17 CONECT O17 2 C16 C18 CONECT C18 3 O17 C19 C25 CONECT C19 3 C20 C18 H19 CONECT N23 1 C22 CONECT C25 3 C24 C26 C18 CONECT F27 1 C26 CONECT F28 1 C26 CONECT F29 1 C26 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H07 1 C07 CONECT HN11 1 N11 CONECT H14 1 C14 CONECT H19 1 C19 END HET 5FB 42 HETNAM 5FB 4-(4-{[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl}-2-me HETNAM 2 5FB thoxyphenoxy)-3-(trifluoromethyl)benzonitrile FORMUL 5FB C19 H13 F3 N2 O4 S1 RESIDUE 5FC 36 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C4 C5A CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT C5A 3 C5 O5A H5A CONECT O5A 1 C5A CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5A 1 C5A CONECT HOP3 1 OP3 END HET 5FC 36 HETSYN 5FC 2'-DEOXY-5-FORMYLCYTIDINE-5'-MONOPHOSPHATE HETNAM 5FC 5-FORMYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL 5FC C10 H14 N3 O8 P1 RESIDUE 5FD 33 CONECT O2' 2 C2' HO2 CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3'' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' F19 H5'1 H5'2 CONECT F19 1 C5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 4 N7 C4 C6 H55 CONECT C4 4 N9 C5 N3 H44 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 N6 CONECT N6 2 C6 HN2 CONECT HO2 1 O2' CONECT H2' 1 C2' CONECT H3'' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' CONECT HC8 1 C8 CONECT H55 1 C5 CONECT H44 1 C4 CONECT HC2 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N6 END HET 5FD 33 HETNAM 5FD 5'-FLUORO-5'-DEOXYADENOSINE FORMUL 5FD C10 H14 F1 N5 O3 RESIDUE 5FE 96 CONECT C22 4 C23 C21 H221 H222 CONECT C23 4 C22 C39 C24 H23 CONECT C39 4 C23 H391 H392 H393 CONECT C24 4 C23 H241 H242 H243 CONECT C21 3 C22 O21 N20 CONECT O21 1 C21 CONECT N20 3 C21 C19 H20 CONECT C19 4 N20 C18 C36 H19 CONECT C18 3 C19 O18 N17 CONECT O18 1 C18 CONECT C36 4 C19 C37 C38 H36 CONECT C37 4 C36 H371 H372 H373 CONECT C38 4 C36 H381 H382 H383 CONECT N17 3 C18 C16 H17 CONECT C16 4 N17 C15 C33 H16 CONECT C15 3 C16 O15 N14 CONECT O15 1 C15 CONECT C33 4 C16 C34 C35 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 H351 H352 H353 CONECT N14 3 C15 C12 H14 CONECT C9 3 C10 O9 N8 CONECT F1 1 C13 CONECT C10 4 C9 C11 H101 H102 CONECT F2 1 C13 CONECT O9 1 C9 CONECT C11 4 C10 O11 C12 H11 CONECT F3 1 C13 CONECT O11 2 C11 H1 CONECT C12 4 N14 C11 C13 H12 CONECT C13 4 F1 F2 F3 C12 CONECT N8 3 C9 C7 HN8 CONECT C7 4 N8 C6 C29 H7 CONECT C6 3 C7 O6 N5 CONECT O6 1 C6 CONECT C29 4 C7 H291 H292 H293 CONECT N5 3 C6 C4 HN5 CONECT C1 3 O1 C2 O2 CONECT F4 1 C25 CONECT O1 2 C1 CA CONECT C2 4 C1 C3 H21 H22 CONECT F5 1 C25 CONECT O2 1 C1 CONECT C3 4 C2 O3 C4 H3 CONECT F6 1 C25 CONECT O3 2 C3 HO3 CONECT C4 4 N5 C3 C25 H4 CONECT C25 4 F4 F5 F6 C4 CONECT CA 4 O1 HA1 HA2 HA3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H20 1 N20 CONECT H19 1 C19 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H17 1 N17 CONECT H16 1 C16 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H14 1 N14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H1 1 O11 CONECT H12 1 C12 CONECT HN8 1 N8 CONECT H7 1 C7 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN5 1 N5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA END HET 5FE 96 HETNAM 5FE 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDRO HETNAM 2 5FE XY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BU HETNAM 3 5FE TYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMIN HETNAM 4 5FE O]-PENTANOIC ACID METHYL ESTER FORMUL 5FE C29 H47 F6 N5 O9 RESIDUE 5FH 24 CONECT N1 3 C1 C3 H1 CONECT C1 3 N1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 C2 H2 CONECT C2 3 N2 O2 C3 CONECT O2 1 C2 CONECT C3 4 N1 C2 C4 H3 CONECT C4 4 C3 C5 H41C H42C CONECT C5 3 C4 C7 C10 CONECT C6 3 C9 C10 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C6 C8 H9 CONECT C10 3 C5 C6 H10 CONECT H1 1 N1 CONECT H3 1 C3 CONECT H2 1 N2 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H8 1 C8 END HET 5FH 24 HETNAM 5FH (5S)-5-benzylimidazolidine-2,4-dione FORMUL 5FH C10 H10 N2 O2 RESIDUE 5FI 49 CONECT C4 3 C5 N3 NBA CONECT C5 3 C4 C6 CAJ CONECT C6 3 C5 N1 H1 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT FAB 1 CBB CONECT CBB 4 FAB FAC FAD CAU CONECT FAC 1 CBB CONECT FAD 1 CBB CONECT CAU 3 CBB CAE CAI CONECT CAE 3 CAU CAF H2 CONECT CAF 3 CAE CAY H3 CONECT CAI 3 CAU CAX H4 CONECT CAX 3 CAI CAY NAR CONECT CAY 3 CAF CAX NAS CONECT NAS 3 CAY CAV H5 CONECT NAR 2 CAX CAV CONECT CAV 3 NAS NAR CAO CONECT CAO 4 CAV NAZ H7 H8 CONECT NAZ 3 CAO CAL CAK CONECT CAL 4 NAZ CAN H10 H11 CONECT CAN 4 CAL NBA H12 H13 CONECT CAK 4 NAZ CAM H14 H15 CONECT CAM 4 CAK NBA H16 H17 CONECT NBA 3 C4 CAN CAM CONECT CAJ 4 C5 CAA H18 H19 CONECT CAA 4 CAJ H20 H21 H22 CONECT C2 3 N1 N3 H23 CONECT H1 1 C6 CONECT H2 1 CAE CONECT H3 1 CAF CONECT H4 1 CAI CONECT H7 1 CAO CONECT H8 1 CAO CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAK CONECT H15 1 CAK CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 C2 CONECT H5 1 NAS END HET 5FI 49 HETNAM 5FI 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-( HETNAM 2 5FI trifluoromethyl)-1H-benzimidazole FORMUL 5FI C19 H21 F3 N6 RESIDUE 5FN 27 CONECT F1 1 C5 CONECT C5 4 F1 C6 C4 O23 CONECT C6 4 C5 O24 H61C H62C CONECT O24 2 C6 H24 CONECT C4 4 C5 O22 C3 H4 CONECT O22 2 C4 H22 CONECT C3 4 C4 O21 C2 H3 CONECT O21 2 C3 H21 CONECT O23 2 C5 C1 CONECT C1 4 O23 O1 C2 H1 CONECT O1 2 C1 C7 CONECT C7 3 O1 C9 N1 CONECT C9 4 C7 H91C H92C H93C CONECT N1 2 C7 C2 CONECT C2 4 C3 C1 N1 H2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H24 1 O24 CONECT H22 1 O22 CONECT H3 1 C3 CONECT H21 1 O21 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 END HET 5FN 27 HETNAM 5FN (3AS,5S,6S,7R,7AR)-5-FLUORO-5-(HYDROXYMETHYL)-2-METHYL- HETNAM 2 5FN 5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]OXAZOLE-6,7-D HETNAM 3 5FN IOL FORMUL 5FN C8 H12 F1 N1 O5 RESIDUE 5FO 57 CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 CAL HAB HABA HABB CONECT CAC 4 NBB HAC HACA HACB CONECT OAD 1 CBA CONECT OAE 1 SBD CONECT OAF 1 SBD CONECT FAG 1 CAX CONECT CAH 3 CAI CAU HAH CONECT CAI 3 CAH CAV HAI CONECT CAJ 3 CAU CAY HAJ CONECT CAK 4 CAA CAM HAK HAKA CONECT CAL 4 CAB CAW HAL HALA CONECT CAM 4 CAK OAT HAM HAMA CONECT CAN 4 CAP NBB HAN HANA CONECT CAO 4 CAQ NBB HAO HAOA CONECT CAP 4 CAN NBC HAP HAPA CONECT CAQ 4 CAO NBC HAQ HAQA CONECT NAR 2 CAW CAZ CONECT NAS 3 CAZ CBA HNAS CONECT OAT 2 CAM CAV CONECT CAU 3 CAH CAJ SBD CONECT CAV 3 CAI OAT CAY CONECT CAW 3 CAL NAR CAX CONECT CAX 3 FAG CAW CBA CONECT CAY 3 CAJ CAV CAZ CONECT CAZ 3 NAR NAS CAY CONECT CBA 3 OAD NAS CAX CONECT NBB 3 CAC CAN CAO CONECT NBC 3 CAP CAQ SBD CONECT SBD 4 OAE OAF CAU NBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAS 1 NAS END HET 5FO 57 HETNAM 5FO 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl HETNAM 2 5FO ]-2-propoxyphenyl}pyrimidin-4(3H)-one FORMUL 5FO C20 H27 F1 N4 O4 S1 RESIDUE 5FP 93 CONECT C22 4 C23 C21 H221 H222 CONECT C23 4 C22 C39 C24 H23 CONECT C39 4 C23 H391 H392 H393 CONECT C24 4 C23 H241 H242 H243 CONECT C21 3 C22 O21 N20 CONECT O21 1 C21 CONECT N20 3 C21 C19 H20 CONECT C19 4 N20 C18 C36 H19 CONECT C18 3 C19 O18 N17 CONECT O18 1 C18 CONECT C36 4 C19 C37 C38 H36 CONECT C37 4 C36 H371 H372 H373 CONECT C38 4 C36 H381 H382 H383 CONECT N17 3 C18 C16 H17 CONECT C16 4 N17 C15 C33 H16 CONECT C15 3 C16 O15 N14 CONECT O15 1 C15 CONECT C33 4 C16 C34 C35 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 H351 H352 H353 CONECT N14 3 C15 C12 H14 CONECT C9 3 C10 O9 N8 CONECT F1 1 C13 CONECT C10 4 C9 C11 H101 H102 CONECT F2 1 C13 CONECT O9 1 C9 CONECT C11 4 C10 O11 C12 H11 CONECT F3 1 C13 CONECT O11 2 C11 H1 CONECT C12 4 N14 C11 C13 H12 CONECT C13 4 F1 F2 F3 C12 CONECT N8 3 C9 C7 HN8 CONECT C7 4 N8 C6 C29 H7 CONECT C6 3 C7 O6 N5 CONECT O6 1 C6 CONECT C29 4 C7 H291 H292 H293 CONECT N5 3 C6 C4 HN5 CONECT C1 3 O2 C2 O1 CONECT F4 1 C25 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT F5 1 C25 CONECT O1 1 C1 CONECT C3 4 C2 O3 C4 H3 CONECT F6 1 C25 CONECT O3 2 C3 HO3 CONECT C4 4 N5 C3 C25 H4 CONECT C25 4 F4 F5 F6 C4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H20 1 N20 CONECT H19 1 C19 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H17 1 N17 CONECT H16 1 C16 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H14 1 N14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H1 1 O11 CONECT H12 1 C12 CONECT HN8 1 N8 CONECT H7 1 C7 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN5 1 N5 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 END HET 5FP 93 HETNAM 5FP 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDRO HETNAM 2 5FP XY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BU HETNAM 3 5FP TYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMIN HETNAM 4 5FP O]-PENTANOIC ACID FORMUL 5FP C28 H45 F6 N5 O9 RESIDUE 5FR 75 CONECT C26 4 C17 H126 H226 H326 CONECT C17 3 C26 C12 N16 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 N14 H13 CONECT C11 3 C12 C10 N15 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N14 N8 CONECT CL 1 C61 CONECT C61 3 CL C68 C62 CONECT C68 3 C61 C67 H68 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C69 C66 CONECT C69 4 C63 C70 H169 H269 CONECT C70 4 C69 C71 H170 H270 CONECT C71 3 C70 O73 N72 CONECT O73 1 C71 CONECT N72 3 C71 H172 H272 CONECT C66 3 C63 C67 H66 CONECT C67 3 C68 C66 N15 CONECT N15 3 C11 C67 N16 CONECT N16 2 C17 N15 CONECT N14 2 C13 C9 CONECT N8 3 C9 C57 HN8 CONECT C57 3 N8 C56 C52 CONECT C56 3 C57 C55 H56 CONECT C55 3 C56 C50 H55 CONECT C52 3 C57 O53 C51 CONECT O53 2 C52 C54 CONECT C54 4 O53 H154 H254 H354 CONECT C51 3 C52 C50 H51 CONECT C50 3 C55 C51 C41 CONECT C41 3 C50 O40 N42 CONECT O40 1 C41 CONECT N42 3 C41 C43 HN42 CONECT C43 4 N42 C44 C45 H43 CONECT C44 4 C43 C49 H144 H244 CONECT C49 4 C44 N47 H149 H249 CONECT N47 3 C49 C48 C46 CONECT C48 4 N47 H148 H248 H348 CONECT C46 4 N47 C45 H146 H246 CONECT C45 4 C43 C46 H145 H245 CONECT H126 1 C26 CONECT H226 1 C26 CONECT H326 1 C26 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H68 1 C68 CONECT H62 1 C62 CONECT H169 1 C69 CONECT H269 1 C69 CONECT H170 1 C70 CONECT H270 1 C70 CONECT H172 1 N72 CONECT H272 1 N72 CONECT H66 1 C66 CONECT HN8 1 N8 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H154 1 C54 CONECT H254 1 C54 CONECT H354 1 C54 CONECT H51 1 C51 CONECT HN42 1 N42 CONECT H43 1 C43 CONECT H144 1 C44 CONECT H244 1 C44 CONECT H149 1 C49 CONECT H249 1 C49 CONECT H148 1 C48 CONECT H248 1 C48 CONECT H348 1 C48 CONECT H146 1 C46 CONECT H246 1 C46 CONECT H145 1 C45 CONECT H245 1 C45 END HET 5FR 75 HETSYN 5FR 4-{1-[3-(2-carbamoyl-ethyl)-5-chloro-phenyl]-3-methyl-1 HETSYN 2 5FR H-pyrazolo[4,3-c]pyridin-6-ylamino}-3-methoxy-N-(1-meth HETSYN 3 5FR yl-piperidin-4-yl)-benzamide HETNAM 5FR 4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl HETNAM 2 5FR -1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-m HETNAM 3 5FR ethylpiperidin-4-yl)benzamide FORMUL 5FR C30 H34 Cl1 N7 O3 RESIDUE 5FU 34 CONECT F5 1 C5 CONECT C5 3 F5 C4 C6 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H3T CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO'2 1 O2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H6 1 C6 CONECT H3 1 N3 END HET 5FU 34 HETNAM 5FU 5-FLUORO-URIDINE-5'-MONOPHOSPHATE FORMUL 5FU C9 H12 F1 N2 O9 P1 RESIDUE 5FW 32 CONECT CAI 4 CAG HAI1 HAI2 HAI3 CONECT CAG 4 CAI CAJ NAD HAG CONECT CAJ 4 CAG HAJ1 HAJ2 HAJ3 CONECT NAD 3 CAG CAF HAD CONECT CAF 4 NAD CAE HAF1 HAF2 CONECT CAE 4 CAF OAA CAH HAE CONECT OAA 2 CAE HAA CONECT CAH 3 CAE CAK CAL CONECT CAK 3 CAH CAM HAK CONECT CAL 3 CAH CAN HAL CONECT CAN 3 CAL CAO HAN CONECT CAO 3 CAN OAC CAM CONECT OAC 2 CAO HAC CONECT CAM 3 CAK CAO OAB CONECT OAB 2 CAM HAB CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HAG 1 CAG CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAD 1 NAD CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE 1 CAE CONECT HAA 1 OAA CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAC 1 OAC CONECT HAB 1 OAB END HET 5FW 32 HETNAM 5FW ISOPRENALINE FORMUL 5FW C11 H17 N1 O3 RESIDUE 5FX 19 CONECT C1 4 O1 C2 H11C H12C CONECT O1 2 C1 H1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 F H51C H52C CONECT F 1 C5 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H1 1 O1 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H51C 1 C5 CONECT H52C 1 C5 END HET 5FX 19 HETNAM 5FX 5-deoxy-5-fluoro-D-xylulose FORMUL 5FX C5 H9 F1 O4 RESIDUE 5GF 24 CONECT O5 2 C1 C5 CONECT C1 4 O5 C2 O1 H1 CONECT F 1 C5 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C6 4 O6 C5 H61 H62 CONECT O6 2 C6 HO6 CONECT C5 4 O5 F C4 C6 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET 5GF 24 HETNAM 5GF 5-FLUORO-BETA-D-GLUCOPYRANOSE FORMUL 5GF C6 H11 F1 O6 RESIDUE 5GP 38 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 5GP 38 HETNAM 5GP GUANOSINE-5'-MONOPHOSPHATE FORMUL 5GP C10 H14 N5 O8 P1 RESIDUE 5GS 42 CONECT C2 3 N3 N1 O2 CONECT C5 3 C4 C6 H1 CONECT C4 3 C5 N3 O4 CONECT N3 3 C2 C4 H2 CONECT N1 3 C2 C6 C1' CONECT C6 3 C5 N1 H3 CONECT O4 1 C4 CONECT O2 1 C2 CONECT O2B 2 PB H4 CONECT PB 4 O2B O3B O1B O3A CONECT O3B 2 PB H5 CONECT O1B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H8 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H9 H10 CONECT C4' 4 C5' C3' O4' H11 CONECT C3' 4 C4' O3' C2' H12 CONECT O3' 2 C3' H13 CONECT C2' 4 C3' C2M O2' C1' CONECT C2M 4 C2' H14 H15 H16 CONECT O2' 2 C2' H17 CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H18 CONECT H1 1 C5 CONECT H2 1 N3 CONECT H3 1 C6 CONECT H4 1 O2B CONECT H5 1 O3B CONECT H8 1 O2A CONECT H9 1 C5' CONECT H10 1 C5' CONECT H11 1 C4' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C2M CONECT H15 1 C2M CONECT H16 1 C2M CONECT H17 1 O2' CONECT H18 1 C1' END HET 5GS 42 HETNAM 5GS 2'-C-methyluridine 5'-(trihydrogen diphosphate) FORMUL 5GS C10 H16 N2 O12 P2 RESIDUE 5GW 49 CONECT CAM 3 CAK CAU H1 CONECT CAK 3 CAM CAJ H2 CONECT CAJ 3 CAK CAL H3 CONECT CAL 3 CAJ CAN H4 CONECT CAN 3 CAL CAU H5 CONECT CAU 3 CAM CAN CAV CONECT CAV 3 CAU CAO CAW CONECT CAO 3 CAV NBC H6 CONECT CAW 3 CAV OAA NAQ CONECT OAA 1 CAW CONECT NAQ 3 CAW CAX H7 CONECT CAX 3 NAQ OAB NBC CONECT OAB 1 CAX CONECT NBC 3 CAO CAX C1' CONECT C1' 4 NBC O4' C2' H8 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H9 CONECT O2' 2 C2' H10 CONECT C3' 4 C2' O3' C4' H11 CONECT O3' 2 C3' H12 CONECT C4' 4 O4' C3' C5' H13 CONECT C5' 4 C4' O5' H14 H15 CONECT O5' 2 C5' PBE CONECT PBE 4 O5' OAI OAD OAT CONECT OAI 2 PBE H16 CONECT OAD 1 PBE CONECT OAT 2 PBE PBD CONECT PBD 4 OAT OAG OAH OAC CONECT OAG 2 PBD H17 CONECT OAH 1 PBD CONECT OAC 2 PBD H18 CONECT H1 1 CAM CONECT H2 1 CAK CONECT H3 1 CAJ CONECT H4 1 CAL CONECT H5 1 CAN CONECT H6 1 CAO CONECT H7 1 NAQ CONECT H8 1 C1' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C4' CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 OAI CONECT H17 1 OAG CONECT H18 1 OAC END HET 5GW 49 HETNAM 5GW 5-phenyluridine 5'-(trihydrogen diphosphate) FORMUL 5GW C15 H18 N2 O12 P2 RESIDUE 5GZ 50 CONECT CL 1 C18 CONECT O01 1 S02 CONECT S02 4 O01 C03 N20 O28 CONECT C03 3 S02 C04 C06 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C08 H05 CONECT C06 3 C03 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C05 C07 O09 CONECT O09 2 C08 C10 CONECT C10 3 O09 C11 C18 CONECT C11 3 C10 N12 C15 CONECT N12 3 C11 O13 O14 CONECT O13 1 N12 CONECT O14 1 N12 CONECT C15 3 C11 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 CL C10 C17 CONECT N20 3 S02 C21 HN20 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 C24 C26 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 N23 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT O28 1 S02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 5GZ 50 HETNAM 5GZ 4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]be HETNAM 2 5GZ nzenesulfonamide FORMUL 5GZ C18 H22 Cl1 N3 O5 S1 RESIDUE 5H 38 CONECT S19 4 O20 O21 N22 C24 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 N1 H22 CONECT C24 3 S19 C25 C30 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C30 H29 CONECT C30 3 C24 C29 H30 CONECT C1 4 C2 C14 H11 H12 CONECT C2 3 C1 C4 C3 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C6 3 C8 C3 H6 CONECT C8 3 C5 C6 BR1 CONECT BR1 1 C8 CONECT N1 3 N22 C9 C7 CONECT C9 3 N1 S1 S2 CONECT C14 4 C1 C7 S1 H14 CONECT C7 3 N1 C14 O1 CONECT C3 3 C2 C6 H3 CONECT S1 2 C9 C14 CONECT S2 1 C9 CONECT O1 1 C7 CONECT H22 1 N22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H3 1 C3 END HET 5H 38 HETNAM 5H 5R-(4-BROMOPHENYLMETHYL)-3-(BENZENESULFONYLAMINO)-4-OXO HETNAM 2 5H -2-THIONOTHIAZOLIDINE FORMUL 5H C16 H13 Br1 N2 O3 S3 RESIDUE 5H1 17 CONECT O10 2 C5 HO10 CONECT C5 3 O10 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N1 C9 CONECT N1 3 C8 C2 HN1 CONECT C4 3 C5 C9 H4 CONECT C9 3 C8 C4 C3 CONECT C3 3 C9 C2 H3 CONECT C2 3 N1 C3 H2 CONECT HO10 1 O10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 END HET 5H1 17 HETSYN 5H1 5-hydroxyindole HETNAM 5H1 1H-indol-5-ol FORMUL 5H1 C8 H7 N1 O1 RESIDUE 5H3 45 CONECT F23 1 C23 CONECT C23 3 F23 C24 C22 CONECT C24 3 C23 C25 H1 CONECT C25 3 C24 C26 H2 CONECT C22 3 C23 C21 H3 CONECT C21 3 C22 C26 C20 CONECT C26 3 C25 C21 H4 CONECT C20 4 C21 C19 H5 H6 CONECT C19 4 C20 N18 H7 H8 CONECT N18 3 C19 C17 H9 CONECT C17 4 N18 C15 H11 H12 CONECT C15 3 C17 C14 C16 CONECT C14 3 C15 C13 H13 CONECT C13 3 C14 C12 H14 CONECT C12 3 C13 C11 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 N07 CONECT N07 3 C11 C06 H17 CONECT C06 3 N07 N08 C05 CONECT N08 2 C06 H18 CONECT C05 3 C06 S01 C04 CONECT S01 2 C05 C02 CONECT C02 3 S01 C03 H19 CONECT C03 3 C02 C04 H20 CONECT C04 3 C05 C03 H21 CONECT H1 1 C24 CONECT H2 1 C25 CONECT H3 1 C22 CONECT H4 1 C26 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 N18 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C14 CONECT H14 1 C13 CONECT H15 1 C12 CONECT H16 1 C16 CONECT H17 1 N07 CONECT H18 1 N08 CONECT H19 1 C02 CONECT H20 1 C03 CONECT H21 1 C04 END HET 5H3 45 HETNAM 5H3 N-[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thi HETNAM 2 5H3 ophene-2-carboximidamide FORMUL 5H3 C20 H20 F1 N3 S1 RESIDUE 5H4 51 CONECT F33 1 C33 CONECT C33 3 F33 C34 C32 CONECT C34 3 C33 C35 H1 CONECT C35 3 C34 C36 H2 CONECT C36 3 C35 C31 H3 CONECT C32 3 C33 C31 H4 CONECT C31 3 C36 C32 C22 CONECT C22 4 C31 C21 H5 H6 CONECT C21 4 C22 N18 H7 H8 CONECT N18 3 C21 C19 C17 CONECT C19 4 N18 C20 H10 H11 CONECT C20 4 C19 H12 H13 H14 CONECT C17 4 N18 C15 H15 H16 CONECT C15 3 C17 C14 C16 CONECT C14 3 C15 C13 H17 CONECT C13 3 C14 C12 H18 CONECT C12 3 C13 C11 H19 CONECT C11 3 C12 C16 N07 CONECT C16 3 C15 C11 H20 CONECT N07 3 C11 C06 H21 CONECT C06 3 N07 N08 C05 CONECT N08 2 C06 H22 CONECT C05 3 C06 S01 C04 CONECT S01 2 C05 C02 CONECT C02 3 S01 C03 H23 CONECT C03 3 C02 C04 H24 CONECT C04 3 C05 C03 H25 CONECT H1 1 C34 CONECT H2 1 C35 CONECT H3 1 C36 CONECT H4 1 C32 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C14 CONECT H18 1 C13 CONECT H19 1 C12 CONECT H20 1 C16 CONECT H21 1 N07 CONECT H22 1 N08 CONECT H23 1 C02 CONECT H24 1 C03 CONECT H25 1 C04 END HET 5H4 51 HETNAM 5H4 N-[3-({ethyl[2-(3-fluorophenyl)ethyl]amino}methyl)pheny HETNAM 2 5H4 l]thiophene-2-carboximidamide FORMUL 5H4 C22 H24 F1 N3 S1 RESIDUE 5HA 79 CONECT C1 4 C2 C3 H11 H12A CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C1 C2 H31A H32A CONECT N1 3 C2 C4 HN1 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C5 N2 C8 H6 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 O2 C9 CONECT O2 1 C7 CONECT O3 2 C5 HO3 CONECT C8 4 C6 C29 H81 H82 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N3 CONECT C14 3 C9 C13 H14 CONECT C15 3 C11 O4 N4 CONECT N3 3 C13 C16 S1 CONECT O4 1 C15 CONECT C16 4 N3 H161 H162 H163 CONECT S1 4 N3 C23 O5 O6 CONECT C23 4 S1 H231 H232 H233 CONECT O5 1 S1 CONECT O6 1 S1 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C8 C24 C28 CONECT N4 3 C15 C17 HN4 CONECT C17 4 N4 C18 C30 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C30 3 C17 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN4 1 N4 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 5HA 79 HETNAM 5HA N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPY HETNAM 2 5HA L]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETH HETNAM 3 5HA YL]ISOPHTHALAMIDE FORMUL 5HA C31 H38 N4 O5 S1 RESIDUE 5HC 38 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 O5 H5M2 H5M1 CONECT O5 2 C5M HO5 CONECT C6 3 N1 C5 H6 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5M2 1 C5M CONECT H5M1 1 C5M CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HOP3 1 OP3 END HET 5HC 38 HETNAM 5HC 2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosp HETNAM 2 5HC hate) FORMUL 5HC C10 H16 N3 O8 P1 RESIDUE 5HD 38 CONECT C1 4 C2 C5 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O4 H3 H3A CONECT O14 2 C13 HO14 CONECT C13 4 O14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C6 H10 H10A CONECT C6 4 C10 C7 C5 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 O9 H8 H8A CONECT O9 2 C8 HO9 CONECT C5 4 C1 C6 H5 H5A CONECT O4 2 C3 HO4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO14 1 O14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO9 1 O9 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO4 1 O4 END HET 5HD 38 HETNAM 5HD 5-(2-hydroxyethyl)nonane-1,9-diol FORMUL 5HD C11 H24 O3 RESIDUE 5HE 53 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C13 H111 H112 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C16 H14 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C19 O3 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 H23 CONECT O24 1 C22 CONECT O3 2 C18 HA CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HA 1 O3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 O23 END HET 5HE 53 HETNAM 5HE (5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pent HETNAM 2 5HE aenoic acid FORMUL 5HE C20 H30 O3 RESIDUE 5HG 30 CONECT O36 1 P30 CONECT P30 4 O36 O32 O34 C28 CONECT O32 2 P30 HO32 CONECT O34 2 P30 HO34 CONECT C28 4 P30 O26 H281 H282 CONECT O26 2 C28 C24 CONECT C24 4 O26 C22 H241 H242 CONECT C22 4 C24 N17 H221 H222 CONECT N17 3 C22 C15 C3 CONECT C15 3 N17 N13 H15 CONECT N13 2 C15 C2 CONECT C2 3 N13 C3 C1 CONECT C3 3 N17 C2 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 H5 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 N20 CONECT N20 3 C1 H201 H202 CONECT HO32 1 O32 CONECT HO34 1 O34 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H15 1 C15 CONECT H5 1 C5 CONECT H201 1 N20 CONECT H202 1 N20 END HET 5HG 30 HETNAM 5HG {[2-(6-AMINO-9H-PURIN-9-YL)ETHOXY]METHYL}PHOSPHONIC ACI HETNAM 2 5HG D FORMUL 5HG C8 H12 N5 O4 P1 RESIDUE 5HI 72 CONECT N1 3 C5 C7 C19 CONECT N3 2 C5 C2 CONECT C5 3 N1 N3 C27 CONECT C6 4 C13 C19 C12 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 C9 C11 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C30 C18 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C27 H21 CONECT C24 3 C21 C30 H24 CONECT C26 3 C32 C23 H26 CONECT O2 1 C3 CONECT C3 3 O2 N2 C2 CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 C14 C32 H1 CONECT C14 4 C1 O5 H14 H14A CONECT O5 2 C14 HO5 CONECT C32 3 C17 C26 C1 CONECT C23 3 C26 C29 H23 CONECT C29 3 C20 C23 H29 CONECT C2 3 N3 C3 C19 CONECT C19 3 N1 C6 C2 CONECT C12 4 C6 H12 H12A H12B CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT F1 1 C30 CONECT C18 3 C15 C27 H18 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H35 H35A CONECT C36 3 C35 O6 O7 CONECT O6 2 C36 HO6 CONECT O7 1 C36 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO5 1 O5 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H18 1 C18 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO6 1 O6 END HET 5HI 72 HETNAM 5HI (3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phen HETNAM 2 5HI ylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]- HETNAM 3 5HI 3,5-dihydroxyheptanoic acid FORMUL 5HI C28 H34 F1 N3 O6 RESIDUE 5HK 55 CONECT O5 1 C17 CONECT C17 3 O5 N3 C16 CONECT N3 3 C17 C19 C18 CONECT C19 4 N3 H191 H193 H192 CONECT C18 4 N3 H182 H181 H183 CONECT C16 4 C17 C15 H9 H8 CONECT C15 3 C16 C14 C20 CONECT C14 3 C15 C13 H7 CONECT C20 3 C15 C21 H10 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 C13 N4 CONECT C13 3 C14 C22 N2 CONECT N2 3 C13 C12 H6 CONECT C12 3 N2 O4 C11 CONECT O4 1 C12 CONECT N4 3 C22 C23 H12 CONECT C23 3 N4 C11 C24 CONECT C11 3 C12 C23 C10 CONECT C10 3 C11 C9 H5 CONECT C9 3 C10 C8 H4 CONECT C24 3 C23 C8 H13 CONECT C8 3 C9 C24 C4 CONECT C4 3 C8 C5 C3 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 O3 C1 CONECT O3 2 C6 C7 CONECT C7 4 O3 H71 H72 H73 CONECT C3 3 C4 C2 H2 CONECT C2 3 C3 C1 H1 CONECT C1 3 C6 C2 N1 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT H191 1 C19 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H183 1 C18 CONECT H9 1 C16 CONECT H8 1 C16 CONECT H7 1 C14 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H6 1 N2 CONECT H12 1 N4 CONECT H5 1 C10 CONECT H4 1 C9 CONECT H13 1 C24 CONECT H3 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2 1 C3 CONECT H1 1 C2 END HET 5HK 55 HETNAM 5HK 2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H- HETNAM 2 5HK dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide FORMUL 5HK C24 H22 N4 O5 RESIDUE 5HM 39 CONECT OP3 2 P H1 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H8 CONECT O2' 2 C2' H9 CONECT C1' 4 O4' C2' N1 H10 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C6 3 N1 C5 H11 CONECT C5 3 C6 CM5 C4 CONECT CM5 4 C5 OM5 H12 H13 CONECT OM5 2 CM5 H14 CONECT C4 3 C5 N3 N4 CONECT N3 2 C2 C4 CONECT N4 3 C4 H15 H16 CONECT H1 1 OP3 CONECT H2 1 OP2 CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT HO3' 1 O3' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C1' CONECT H11 1 C6 CONECT H12 1 CM5 CONECT H13 1 CM5 CONECT H14 1 OM5 CONECT H15 1 N4 CONECT H16 1 N4 END HET 5HM 39 HETSYN 5HM 5-hydroxymethylcytidine 5'-monophosphate HETNAM 5HM 5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate) FORMUL 5HM C10 H16 N3 O9 P1 RESIDUE 5HN 15 CONECT OAA 2 CAH H1 CONECT CAH 3 OAA OAB CAJ CONECT OAB 1 CAH CONECT CAJ 3 CAH CAF CAE CONECT CAF 3 CAJ CAI H2 CONECT CAI 3 CAF OAC CAD CONECT OAC 2 CAI H3 CONECT CAD 3 CAI NAG H4 CONECT NAG 2 CAD CAE CONECT CAE 3 CAJ NAG H5 CONECT H1 1 OAA CONECT H2 1 CAF CONECT H3 1 OAC CONECT H4 1 CAD CONECT H5 1 CAE END HET 5HN 15 HETSYN 5HN 5-Hydroxynicotinic Acid HETNAM 5HN 5-hydroxypyridine-3-carboxylic acid FORMUL 5HN C6 H5 N1 O3 RESIDUE 5HP 16 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 N CG OD CONECT OD 1 CD CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT END HET 5HP 16 HETNAM 5HP PYROGLUTAMIC ACID FORMUL 5HP C5 H7 N1 O3 RESIDUE 5HT 34 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5M O5 C6 CONECT C5M 4 C5 H71 H72 H73 CONECT O5 2 C5 HO5 CONECT C6 4 N1 C5 H61 H62 CONECT HO5' 1 O5' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 END HET 5HT 34 HETNAM 5HT 5-HYDROXY-THYMIDINE FORMUL 5HT C10 H16 N2 O6 RESIDUE 5HU 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HO2P CONECT OP3 2 P HO3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' HC4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HC3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 HC1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O5B H5A1 H5A2 CONECT C6 3 N1 C5 HC6 CONECT O5B 2 C5A HO5B CONECT HO2P 1 OP2 CONECT HO3P 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HC4' 1 C4' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HC1' 1 C1' CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HC6 1 C6 CONECT HO5B 1 O5B END HET 5HU 37 HETNAM 5HU 5-HYDROXYMETHYLURIDINE-2'-DEOXY-5'-MONOPHOSPHATE FORMUL 5HU C10 H15 N2 O9 P1 RESIDUE 5HY 17 CONECT C 3 O CA NAF CONECT N 3 CA CAI HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT OAB 1 CAI CONECT NAF 3 C CAI HNAF CONECT CAI 3 N OAB NAF CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HNAF 1 NAF CONECT HOD1 1 OD1 END HET 5HY 17 HETSYN 5HY Hydantoin-5-acetic acid HETNAM 5HY [(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid FORMUL 5HY C5 H6 N2 O4 RESIDUE 5I5 32 CONECT N1 2 C1 C4 CONECT C1 3 N1 C2 N4 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N2 N3 CONECT N2 2 C3 C4 CONECT C4 3 N1 N2 H4 CONECT C5 3 C2 C6 I CONECT C6 3 C5 N3 H6 CONECT N3 3 C3 C6 C9 CONECT I 1 C5 CONECT N4 3 C1 HN41 HN42 CONECT C7 4 C8 C10 O2 H7 CONECT C8 4 C7 C9 O1 H8 CONECT C9 4 N3 C8 O3 H9 CONECT O3 2 C9 C10 CONECT C10 4 C7 O3 C11 H10 CONECT O2 2 C7 HO2 CONECT O1 2 C8 HO1 CONECT C11 4 C10 H111 H112 H113 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 5I5 32 HETSYN 5I5 5'-DEOXY-5-IODOTUBERCIDIN; (2R,3R,4S,5R)-2-(4-AMINO-5-I HETSYN 2 5I5 ODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(METHYL)TETRAHYD HETSYN 3 5I5 ROFURAN-3,4-DIOL HETNAM 5I5 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3- HETNAM 2 5I5 D]PYRIMIDIN-4-AMINE FORMUL 5I5 C11 H13 I1 N4 O3 RESIDUE 5IC 35 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 I C4 CONECT I 1 C5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP3 OP2 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 END HET 5IC 35 HETNAM 5IC 5-IODO-CYTIDINE-5'-MONOPHOSPHATE FORMUL 5IC C9 H13 I1 N3 O8 P1 RESIDUE 5ID 33 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 H8 CONECT C7 3 C8 C5 IAE CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 H6N1 H6N2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HB CONECT IAE 1 C7 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' END HET 5ID 33 HETSYN 5ID 5-IODOTUBERCIDIN HETNAM 5ID (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMI HETNAM 2 5ID DIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL FORMUL 5ID C11 H13 I1 N4 O4 RESIDUE 5IG 55 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C6 4 C3 C5 H61 H62 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT O3 2 C9 C14 CONECT C14 4 O3 C15 C21 C20 CONECT C15 3 C14 N5 O4 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT C21 4 C14 H211 H212 H213 CONECT C20 4 C14 H201 H202 H203 CONECT O4 1 C15 CONECT C5 4 C6 H51 H52 H53 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET 5IG 55 HETNAM 5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPY HETNAM 2 5IG L)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE FORMUL 5IG C20 H27 N5 O3 RESIDUE 5IN 73 CONECT C1 4 O2 C35 H11 H12A CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H31A H32 CONECT C4 4 C3 N5 C22 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 O21 CONECT C7 4 C6 N8 C19 H7 CONECT N8 3 C7 S9 HN8 CONECT S9 4 N8 C10 O17 O18 CONECT C10 4 S9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 1 S9 CONECT O18 1 S9 CONECT C19 4 C7 O20 H191 H192 CONECT O20 2 C19 H20 CONECT O21 1 C6 CONECT C22 3 C4 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 3 C29 N33 N34 CONECT N33 2 C32 H33 CONECT N34 3 C32 H341 H342 CONECT C35 3 C1 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 N33 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET 5IN 73 HETNAM 5IN N-(BENZYLSULFONYL)-L-SERYL-N~1~-{4-[AMINO(IMINO)METHYL] HETNAM 2 5IN BENZYL}-O-BENZYL-L-SERINAMIDE FORMUL 5IN C28 H33 N5 O6 S1 RESIDUE 5IO 57 CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 CAL HAB HABA HABB CONECT CAC 4 NBB HAC HACA HACB CONECT OAD 1 CBA CONECT OAE 1 SBD CONECT OAF 1 SBD CONECT IAG 1 CAX CONECT CAH 3 CAI CAU HAH CONECT CAI 3 CAH CAV HAI CONECT CAJ 3 CAU CAY HAJ CONECT CAK 4 CAA CAM HAK HAKA CONECT CAL 4 CAB CAW HAL HALA CONECT CAM 4 CAK OAT HAM HAMA CONECT CAN 4 CAP NBB HAN HANA CONECT CAO 4 CAQ NBB HAO HAOA CONECT CAP 4 CAN NBC HAP HAPA CONECT CAQ 4 CAO NBC HAQ HAQA CONECT NAR 2 CAW CAZ CONECT NAS 3 CAZ CBA HNAS CONECT OAT 2 CAM CAV CONECT CAU 3 CAH CAJ SBD CONECT CAV 3 CAI OAT CAY CONECT CAW 3 CAL NAR CAX CONECT CAX 3 IAG CAW CBA CONECT CAY 3 CAJ CAV CAZ CONECT CAZ 3 NAR NAS CAY CONECT CBA 3 OAD NAS CAX CONECT NBB 3 CAC CAN CAO CONECT NBC 3 CAP CAQ SBD CONECT SBD 4 OAE OAF CAU NBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAS 1 NAS END HET 5IO 57 HETNAM 5IO 6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]- HETNAM 2 5IO 2-propoxyphenyl}pyrimidin-4(3H)-one FORMUL 5IO C20 H27 I1 N4 O4 S1 RESIDUE 5IP 49 CONECT O46 2 P6 HO46 CONECT P6 4 O46 O26 O36 O16 CONECT O26 2 P6 HO26 CONECT O36 1 P6 CONECT O16 2 P6 C6 CONECT C6 4 O16 C1 C5 H6 CONECT C1 4 C6 O11 C2 H1 CONECT O11 2 C1 P1 CONECT P1 4 O11 O41 O31 O21 CONECT O41 1 P1 CONECT O31 2 P1 HO31 CONECT O21 2 P1 HO21 CONECT C5 4 C6 O15 C4 H5 CONECT O15 2 C5 P5 CONECT P5 4 O15 O45 O35 O25 CONECT O45 1 P5 CONECT O35 2 P5 HO35 CONECT O25 2 P5 HO25 CONECT C4 4 C5 O14 C3 H4 CONECT O14 2 C4 HO14 CONECT C3 4 C4 O13 C2 H3 CONECT O13 2 C3 P3 CONECT P3 4 O13 O43 O33 O23 CONECT O43 1 P3 CONECT O33 2 P3 HO33 CONECT O23 2 P3 HO23 CONECT C2 4 C1 C3 O12 H2 CONECT O12 2 C2 P2 CONECT P2 4 O12 O22 O32 O42 CONECT O22 2 P2 HO22 CONECT O32 1 P2 CONECT O42 2 P2 HO42 CONECT HO46 1 O46 CONECT HO26 1 O26 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HO31 1 O31 CONECT HO21 1 O21 CONECT H5 1 C5 CONECT HO35 1 O35 CONECT HO25 1 O25 CONECT H4 1 C4 CONECT HO14 1 O14 CONECT H3 1 C3 CONECT HO33 1 O33 CONECT HO23 1 O23 CONECT H2 1 C2 CONECT HO22 1 O22 CONECT HO42 1 O42 END HET 5IP 49 HETSYN 5IP D-MYO-INS(1,2,3,5,6)P5 HETNAM 5IP (1R,2R,3R,4R,5S,6S)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENT HETNAM 2 5IP AYL PENTAKIS[DIHYDROGEN (PHOSPHATE)] FORMUL 5IP C6 H17 O21 P5 RESIDUE 5IQ 19 CONECT CAB 3 CAF CAA CAE CONECT CAF 3 CAB CAK HAF CONECT CAK 3 CAF NAH HAK CONECT NAH 2 CAK CAD CONECT CAD 3 NAH CAA HAD CONECT CAA 3 CAB CAD CAC CONECT CAC 3 CAA CAG HAC CONECT CAG 3 CAC CAI HAG CONECT CAI 3 CAG CAE HAI CONECT CAE 3 CAB CAI NAJ CONECT NAJ 3 CAE HAJ1 HAJ2 CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ1 1 NAJ CONECT HAJ2 1 NAJ END HET 5IQ 19 HETSYN 5IQ 5-AMINOISOQUINOLINE HETNAM 5IQ ISOQUINOLIN-5-AMINE FORMUL 5IQ C9 H8 N2 RESIDUE 5IR 56 CONECT IR 2 N4 N5 CONECT C1 3 N1 O1 N2 CONECT N1 3 C1 C2 HN1 CONECT O1 1 C1 CONECT S1 2 C3 C5 CONECT C2 4 N1 C3 C4 H2 CONECT N2 3 C1 C4 HN2 CONECT O2 1 C10 CONECT S2 4 O3 N4 O4 C16 CONECT C3 4 S1 C2 H13 H23 CONECT N3 3 C10 C11 HN3 CONECT O3 1 S2 CONECT C4 4 C2 N2 C5 H4 CONECT N4 3 IR S2 C27 CONECT O4 1 S2 CONECT C5 4 S1 C4 C6 H5 CONECT N5 4 IR C28 HN5 H261 CONECT C6 4 C5 C7 H16 H26 CONECT C7 4 C6 C8 H17 H27 CONECT C8 4 C7 C9 H18 H28 CONECT C9 4 C8 C10 H19 H29 CONECT C10 3 O2 N3 C9 CONECT C11 3 N3 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13A CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 S2 C13 C15 CONECT C27 4 N4 C28 H127 H227 CONECT C28 4 N5 C27 H128 H228 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H12 1 C12 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT H261 1 N5 END HET 5IR 56 HETNAM 5IR [N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)- HETNAM 2 5IR 5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentana HETNAM 3 5IR midato]iridium(III) FORMUL 5IR C18 H26 Ir1 N5 O4 S2 2+ RESIDUE 5IT 33 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 I5 C6 CONECT I5 1 C5 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 END HET 5IT 33 HETNAM 5IT 5-IODO-THYMIDINE-5'-PHOSPHATE FORMUL 5IT C9 H12 I1 N2 O8 P1 RESIDUE 5IU 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 I5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT I5 1 C5 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 5IU 33 HETNAM 5IU 5-IODO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL 5IU C9 H12 I1 N2 O8 P1 RESIDUE 5JZ 87 CONECT C4 4 N41 H4 H4A H4B CONECT C5 3 C6 C7 H5 CONECT C6 3 C5 C8 H6 CONECT C7 3 C5 C23 H7 CONECT C8 3 C6 C25 H8 CONECT C10 3 C22 C11 C33 CONECT C13 3 C21 C27 H13 CONECT C15 3 N37 N43 H15 CONECT C17 4 C16 C23 H17 H17A CONECT C20 4 C21 C36 H20 H20A CONECT C21 3 C13 C20 C9 CONECT C22 3 C10 C14 H22 CONECT C24 3 C28 C11 N43 CONECT C26 3 C12 C27 O49 CONECT C28 3 C24 C14 N37 CONECT C32 4 C1 H32 H32A H32B CONECT C2 4 C35 H2 H2A H2B CONECT C3 4 C35 H3 H3A H3B CONECT C9 3 C21 C12 H9 CONECT C14 3 C22 C28 H14 CONECT C12 3 C26 C9 H12 CONECT C11 3 C10 C24 H11 CONECT C16 4 C17 C18 H16 H16A CONECT C18 4 C16 N44 H18 H18A CONECT C19 4 C27 O48 H19 H19A CONECT C1 4 C32 O45 H1 H1A CONECT C23 3 C7 C17 C25 CONECT C25 3 C8 C23 N44 CONECT C27 3 C13 C26 C19 CONECT C30 3 N40 N38 N42 CONECT C31 3 N40 N39 N43 CONECT C29 3 N38 N39 O45 CONECT C36 4 C20 C34 N42 H36 CONECT C33 3 C10 N44 O46 CONECT C34 3 C36 N41 O47 CONECT C35 4 C2 C3 O48 O49 CONECT N37 2 C15 C28 CONECT N40 2 C30 C31 CONECT N38 2 C30 C29 CONECT N39 2 C31 C29 CONECT N41 3 C4 C34 HN41 CONECT N42 3 C30 C36 HN42 CONECT N43 3 C15 C24 C31 CONECT N44 3 C18 C25 C33 CONECT O46 1 C33 CONECT O47 1 C34 CONECT O48 2 C19 C35 CONECT O49 2 C26 C35 CONECT O45 2 C1 C29 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H36 1 C36 CONECT HN41 1 N41 CONECT HN42 1 N42 END HET 5JZ 87 HETNAM 5JZ N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-be HETNAM 2 5JZ nzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-di HETNAM 3 5JZ methyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide FORMUL 5JZ C36 H38 N8 O5 RESIDUE 5K3 27 CONECT O2 2 C1 H2 CONECT C1 4 O2 O C2 H1 CONECT O 2 C1 C CONECT C 4 O HC1 HC2 HC3 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 O1 C6 CONECT O1 2 C7 HA CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT H2 1 O2 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HA 1 O1 CONECT H6 1 C6 END HET 5K3 27 HETNAM 5K3 4-[(3S)-3-hydroxy-3-methoxypropyl]phenol FORMUL 5K3 C10 H14 O3 RESIDUE 5KJ 30 CONECT OA2 1 C CONECT C 3 OA2 OA1 CA CONECT OA1 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG NE H10 H11 CONECT NE 3 CD C1 CZ CONECT C1 4 NE H12 H13 H14 CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ H15 CONECT NH2 3 CZ OH H17 CONECT OH 2 NH2 H18 CONECT H1 1 OA1 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 NH1 CONECT H17 1 NH2 CONECT H18 1 OH END HET 5KJ 30 HETNAM 5KJ N~5~-(N-hydroxycarbamimidoyl)-N~5~-methyl-L-ornithine FORMUL 5KJ C7 H16 N4 O3 RESIDUE 5LI 27 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 C8 CONECT C5 3 C3 C6 CL16 CONECT C6 3 C4 C5 CL17 CONECT C7 3 N12 O13 H7 CONECT C8 3 C4 N11 O14 CONECT C9 4 C10 N11 H9 H9A CONECT C10 4 C9 N12 H10 H10A CONECT N11 3 C8 C9 HN11 CONECT N12 3 C7 C10 O15 CONECT O13 1 C7 CONECT O14 1 C8 CONECT O15 2 N12 HO15 CONECT CL16 1 C5 CONECT CL17 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN11 1 N11 CONECT HO15 1 O15 END HET 5LI 27 HETNAM 5LI 2,3-dichloro-N-{2-[formyl(hydroxy)amino]ethyl}benzamide FORMUL 5LI C10 H10 Cl2 N2 O3 RESIDUE 5LK 56 CONECT N1 3 N2 C6 C11 CONECT N2 2 N1 C3 CONECT C3 3 N2 C5 H3 CONECT C5 3 C3 C6 C27 CONECT C6 3 N1 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 C10 H8 CONECT C10 4 C8 C11 C15 H10 CONECT C11 4 N1 C10 N12 H25 CONECT N12 3 C11 HN12 H26 CONECT C15 3 C10 C16 C23 CONECT C16 3 C15 C18 H16 CONECT C18 3 C16 C20 H18 CONECT C20 3 C18 C21 O25 CONECT C21 3 C20 C23 H21 CONECT C23 3 C15 C21 H23 CONECT O25 2 C20 HO25 CONECT C27 3 C5 C28 C35 CONECT C28 3 C27 C30 H28 CONECT C30 3 C28 C31 N37 CONECT C31 3 C30 C33 H31 CONECT C33 3 C31 C35 H33 CONECT C35 3 C27 C33 H35 CONECT N37 3 C30 C38 C48 CONECT C38 4 N37 C41 H38 H38A CONECT C41 4 C38 N44 H41 H41A CONECT N44 3 C41 C45 C51 CONECT C45 4 N44 C48 H45 H45A CONECT C48 4 N37 C45 H48 H48A CONECT C51 4 N44 H51 H51A H51B CONECT H3 1 C3 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HO25 1 O25 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H25 1 C11 CONECT H26 1 N12 END HET 5LK 56 HETNAM 5LK 4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl] HETNAM 2 5LK -6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol FORMUL 5LK C23 H26 N6 O1 RESIDUE 5M0 20 CONECT OAC 1 CAH CONECT CAH 3 OAC OAD CAK CONECT OAD 2 CAH H1 CONECT CAK 3 CAH CAG CAJ CONECT CAG 3 CAK CAI H2 CONECT CAI 3 CAG CAA CAE CONECT CAA 4 CAI H3 H4 H5 CONECT CAE 3 CAI CAF H6 CONECT CAF 3 CAE CAJ H7 CONECT CAJ 3 CAK CAF NAB CONECT NAB 3 CAJ H8 H9 CONECT H1 1 OAD CONECT H2 1 CAG CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 NAB CONECT H9 1 NAB END HET 5M0 20 HETSYN 5M0 5-methylanthranilate HETNAM 5M0 2-azanyl-5-methyl-benzoic acid FORMUL 5M0 C8 H9 N1 O2 RESIDUE 5MA 45 CONECT C 3 C1 CL1 C5 CONECT N 3 C3 N12 C14 CONECT O 2 C5 C7 CONECT C1 3 C C2 H1 CONECT CL1 1 C CONECT C2 3 C1 C3 H2 CONECT CL2 1 C11 CONECT C3 3 N C2 C4 CONECT CL3 1 C8 CONECT C4 3 C3 C5 N13 CONECT C5 3 C O C4 CONECT C6 3 C7 C11 H6 CONECT C7 3 O C6 C8 CONECT C8 3 CL3 C7 C9 CONECT C9 3 C8 C10 C24 CONECT C10 3 C9 C11 H10 CONECT C11 3 CL2 C6 C10 CONECT N12 2 N N13 CONECT N13 2 C4 N12 CONECT C14 4 N C15 H14 H14A CONECT C15 3 C14 N16 C19 CONECT N16 3 C15 N17 HN16 CONECT N17 2 N16 C18 CONECT C18 3 N17 C19 N20 CONECT C19 3 C15 C18 C23 CONECT N20 2 C18 C21 CONECT C21 3 N20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT C24 4 C9 N26 H24 H24A CONECT N26 3 C24 HN26 HN2A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HN26 1 N26 CONECT HN2A 1 N26 CONECT HN16 1 N16 END HET 5MA 45 HETNAM 5MA 1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyrid HETNAM 2 5MA in-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanam HETNAM 3 5MA ine FORMUL 5MA C20 H14 Cl3 N7 O1 RESIDUE 5MB 18 CONECT N3 3 C2 C3A HN31 CONECT N1 2 C2 C7A CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H61 CONECT C7 3 C7A C6 H71 CONECT C8 4 C5 H81 H82 H83 CONECT HN31 1 N3 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 5MB 18 HETNAM 5MB 5-METHYLBENZIMIDAZOLE FORMUL 5MB C8 H8 N2 RESIDUE 5MC 38 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 CM5 CONECT C6 3 N1 C5 H6 CONECT CM5 4 C5 HM51 HM52 HM53 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H6 1 C6 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 END HET 5MC 38 HETNAM 5MC 5-METHYLCYTIDINE-5'-MONOPHOSPHATE FORMUL 5MC C10 H16 N3 O8 P1 RESIDUE 5MD 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C1 C2' H1' CONECT C1 3 C1' C6 C2 CONECT C6 3 C1 N5 H6 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 N5 CONECT O4 1 C4 CONECT N5 3 C6 C4 C5 CONECT C5 4 N5 H51 H52 H53 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3'A CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H3' 1 C3' CONECT H3'A 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET 5MD 31 HETNAM 5MD 5-METHYL-2'-DEOXYPSEUDOURIDINE FORMUL 5MD C10 H14 N2 O5 RESIDUE 5ME 42 CONECT CAJ 3 CAF CAU H1 CONECT CAF 3 CAJ CAE H2 CONECT CAE 3 CAF CAI H3 CONECT CAI 3 CAE NAO H4 CONECT NAO 2 CAI CAU CONECT CAU 3 CAJ NAO CAY CONECT CAY 4 CAU CAA NAQ H5 CONECT CAA 4 CAY H6 H7 H8 CONECT NAQ 3 CAY CAS H9 CONECT CAS 3 NAQ OAC CAM CONECT OAC 1 CAS CONECT CAM 4 CAS CAN H10 H11 CONECT CAN 4 CAM CAT H12 H13 CONECT CAT 3 CAN NAP NAR CONECT NAP 2 CAT CAW CONECT CAW 3 NAP CAK CAX CONECT CAK 3 CAW CAG H15 CONECT CAG 3 CAK CAH H16 CONECT CAH 3 CAG CAL H17 CONECT CAL 3 CAH CAX H18 CONECT CAX 3 CAW CAL CAV CONECT CAV 3 CAX OAD NAR CONECT OAD 1 CAV CONECT NAR 3 CAT CAV H14 CONECT H1 1 CAJ CONECT H2 1 CAF CONECT H3 1 CAE CONECT H4 1 CAI CONECT H5 1 CAY CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 NAQ CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAN CONECT H13 1 CAN CONECT H15 1 CAK CONECT H16 1 CAG CONECT H17 1 CAH CONECT H18 1 CAL CONECT H14 1 NAR END HET 5ME 42 HETNAM 5ME 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin HETNAM 2 5ME -2-yl)ethyl]propanamide FORMUL 5ME C18 H18 N4 O2 RESIDUE 5MH 16 CONECT S1 1 C1 CONECT C1 3 S1 C2 N1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C6 C5 CONECT C6 4 C4 H3 H4 H5 CONECT C5 3 C4 N1 H6 CONECT N1 3 C1 C5 O1 CONECT O1 2 N1 H7 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 O1 END HET 5MH 16 HETNAM 5MH 1-hydroxy-5-methylpyridine-2(1H)-thione FORMUL 5MH C6 H7 N1 O1 S1 RESIDUE 5MI 19 CONECT C5 3 C6 C4 CAJ CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N1 C9 CONECT N1 3 C8 C2 H1 CONECT C4 3 C5 C9 H4 CONECT C9 3 C8 C4 C3 CONECT C3 3 C9 C2 H3 CONECT C2 3 N1 C3 H2 CONECT CAJ 4 C5 HAJ1 HAJ2 HAJ3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT H7 1 C7 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 END HET 5MI 19 HETNAM 5MI 5-METHYL INDOLE FORMUL 5MI C9 H9 N1 RESIDUE 5MM 39 CONECT C01 4 O02 H01 H01A H01B CONECT O02 2 C01 C03 CONECT C03 4 O02 C04 C10 H03 CONECT C04 4 C03 O05 H04 H04A CONECT O05 2 C04 P06 CONECT P06 4 O05 O07 O08 O09 CONECT O07 1 P06 CONECT O08 2 P06 HO08 CONECT O09 2 P06 HO09 CONECT C10 4 C03 O11 C12 H10 CONECT O11 2 C10 HO11 CONECT C12 4 C10 O13 C14 H12 CONECT O13 2 C12 HO13 CONECT C14 4 C12 O15 C16 H14 CONECT O15 2 C14 HO15 CONECT C16 4 C14 O17 H16 H16A CONECT O17 2 C16 P18 CONECT P18 4 O17 O19 O20 O21 CONECT O19 2 P18 HO19 CONECT O20 2 P18 HO20 CONECT O21 1 P18 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT HO08 1 O08 CONECT HO09 1 O09 CONECT H10 1 C10 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT HO15 1 O15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO19 1 O19 CONECT HO20 1 O20 END HET 5MM 39 HETNAM 5MM 2-O-methyl-1,6-di-O-phosphono-D-mannitol FORMUL 5MM C7 H18 O12 P2 RESIDUE 5MP 13 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 HC2 CONECT C3 3 C1 N6 HC3 CONECT C4 4 C1 HC41 HC42 HC43 CONECT C5 3 C2 N6 HC5 CONECT N6 3 C3 C5 HN6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC5 1 C5 CONECT HN6 1 N6 END HET 5MP 13 HETNAM 5MP 5-METHYLPYRROLE FORMUL 5MP C5 H7 N1 RESIDUE 5MR 69 CONECT CD2 3 CE3 CE2 CG CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HNE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O NAA CONECT O 1 C CONECT NAA 3 C HAA1 HAA2 CONECT N 3 CA CBD HN CONECT CBD 3 N OAC CBL CONECT OAC 1 CBD CONECT CBL 4 CBD CAX CAV HBL CONECT CAX 4 CBL PBN HAX1 HAX2 CONECT PBN 4 CAX OAE OAD CBG CONECT OAE 2 PBN HOAE CONECT OAD 1 PBN CONECT CBG 3 PBN CAP CAQ CONECT CAP 3 CBG CAJ HAP CONECT CAJ 3 CAP CAG HAJ CONECT CAG 3 CAJ CAK HAG CONECT CAK 3 CAG CAQ HAK CONECT CAQ 3 CBG CAK HAQ CONECT CAV 4 CBL CBF HAV1 HAV2 CONECT CBF 3 CAV CAU OBB CONECT CAU 3 CBF CBH HAU CONECT OBB 2 CBF NAY CONECT NAY 2 OBB CBH CONECT CBH 3 CAU NAY CBE CONECT CBE 3 CBH CAN CAO CONECT CAN 3 CBE CAH HAN CONECT CAH 3 CAN CAF HAH CONECT CAF 3 CAH CAI HAF CONECT CAI 3 CAF CAO HAI CONECT CAO 3 CBE CAI HAO CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HNE1 1 NE1 CONECT HD1 1 CD1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HN 1 N CONECT HBL 1 CBL CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HOAE 1 OAE CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAQ 1 CAQ CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU 1 CAU CONECT HAN 1 CAN CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAO 1 CAO END HET 5MR 69 HETNAM 5MR NALPHA-{(2S)-3-[(S)-HYDROXY(PHENYL)PHOSPHORYL]-2-[(3-PH HETNAM 2 5MR ENYLISOXAZOL-5-YL)METHYL]PROPANOYL}-L-TRYPTOPHANAMIDE FORMUL 5MR C30 H29 N4 O5 P1 RESIDUE 5MS 43 CONECT C 3 C1 C5 C18 CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 N19 CONECT N 3 C3 C6 HN CONECT C6 3 N C7 N11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 C12 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 H10 CONECT N11 2 C6 C10 CONECT C12 3 C8 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 C H18 H18A H18B CONECT N19 3 C5 S HN19 CONECT S 4 N19 C20 O O21 CONECT C20 4 S H20 H20A H20B CONECT O 1 S CONECT O21 1 S CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN 1 N CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET 5MS 43 HETNAM 5MS N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}met HETNAM 2 5MS hanesulfonamide FORMUL 5MS C18 H18 N4 O2 S1 RESIDUE 5MU 37 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 5MU 37 HETNAM 5MU 5-METHYLURIDINE 5'-MONOPHOSPHATE FORMUL 5MU C10 H15 N2 O9 P1 RESIDUE 5MX 45 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT N5 2 C6 C4A CONECT C6 3 N5 C7 H6 CONECT C7 3 C6 N8 CAM CONECT N8 2 C7 C8A CONECT C4A 3 C4 N5 C8A CONECT C8A 3 N1 N8 C4A CONECT CAM 3 C7 OAN NAO CONECT OAN 1 CAM CONECT NAO 3 CAM CAP HNAO CONECT CAP 4 NAO CAQ HAP HAPA CONECT CAQ 4 CAP NAR HAQ HAQA CONECT NAR 3 CAQ CAS HNAR CONECT CAS 3 NAR OAT OAU CONECT OAT 2 CAS C11 CONECT OAU 1 CAS CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HNAO 1 NAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAR 1 NAR CONECT C11 4 OAT H11 H12 C12 CONECT H11 1 C11 CONECT H12 1 C11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET 5MX 45 HETNAM 5MX benzyl (2-{[(2-amino-4-oxo-3,4-dihydropteridin-7-yl)car HETNAM 2 5MX bonyl]amino}ethyl)carbamate FORMUL 5MX C17 H17 N7 O4 RESIDUE 5MY 49 CONECT O31 2 P1 H31 CONECT P1 4 O31 O21 O41 O11 CONECT O21 2 P1 H21 CONECT O41 1 P1 CONECT O11 2 P1 C1 CONECT C1 4 O11 C2 C6 H1 CONECT C2 4 C1 O12 C3 H2 CONECT O12 2 C2 H12 CONECT C3 4 C2 O13 C4 H3 CONECT O13 2 C3 P3 CONECT P3 4 O13 O23 O33 O43 CONECT O23 2 P3 H23 CONECT O33 1 P3 CONECT O43 2 P3 H43 CONECT C6 4 C1 O16 C5 H6 CONECT O16 2 C6 P6 CONECT P6 4 O16 O26 O36 O46 CONECT O26 2 P6 H26 CONECT O36 1 P6 CONECT O46 2 P6 H46 CONECT C5 4 C6 O15 C4 H5 CONECT O15 2 C5 P5 CONECT P5 4 O15 O25 O35 O45 CONECT O25 2 P5 H25 CONECT O35 1 P5 CONECT O45 2 P5 H45 CONECT C4 4 C3 C5 O14 H4 CONECT O14 2 C4 P4 CONECT P4 4 O14 O34 O44 O24 CONECT O34 1 P4 CONECT O44 2 P4 H44 CONECT O24 2 P4 H24 CONECT H31 1 O31 CONECT H21 1 O21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H12 1 O12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H23 1 O23 CONECT H43 1 O43 CONECT H5 1 C5 CONECT H26 1 O26 CONECT H46 1 O46 CONECT H25 1 O25 CONECT H45 1 O45 CONECT H44 1 O44 CONECT H24 1 O24 END HET 5MY 49 HETNAM 5MY MYO-INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE FORMUL 5MY C6 H17 O21 P5 RESIDUE 5MZ 22 CONECT NAA 3 CAK HNAA HNAB CONECT CLAB 1 CAG CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAK HAD CONECT CAE 3 CAC CAL HAE CONECT CAF 3 CAK CAL HAF CONECT CAG 4 CLAB CAM HAG HAGA CONECT NAH 2 OAJ CAN CONECT NAI 2 CAM CAN CONECT OAJ 2 NAH CAM CONECT CAK 3 NAA CAD CAF CONECT CAL 3 CAE CAF CAN CONECT CAM 3 CAG NAI OAJ CONECT CAN 3 NAH NAI CAL CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG END HET 5MZ 22 HETNAM 5MZ 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline FORMUL 5MZ C9 H8 Cl1 N3 O1 RESIDUE 5N5 33 CONECT O2' 2 C2' H1 CONECT C2' 4 O2' C3' C1' H2 CONECT C3' 4 C2' O3' C4' H3 CONECT O3' 2 C3' H4 CONECT C4' 4 C3' C5' O4' H5 CONECT C5' 4 C4' N5' H6 H7 CONECT N5' 3 C5' H8 H9 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H11 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H12 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H13 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H14 H15 CONECT H1 1 O2' CONECT H2 1 C2' CONECT H3 1 C3' CONECT H4 1 O3' CONECT H5 1 C4' CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 N5' CONECT H9 1 N5' CONECT H11 1 C1' CONECT H12 1 C8 CONECT H13 1 C2 CONECT H14 1 N6 CONECT H15 1 N6 END HET 5N5 33 HETNAM 5N5 5'-amino-5'-deoxyadenosine FORMUL 5N5 C10 H14 N6 O3 RESIDUE 5NA 25 CONECT C1A 3 C1B C1F H1A CONECT C1B 3 C1A C1C H1B CONECT C1C 3 C1B C1D C1O CONECT C1D 3 C1C C1E C1G CONECT C1E 3 C1D C1F C1J CONECT C1F 3 C1A C1E H1F CONECT C1G 3 C1D C1H H1G CONECT C1H 3 C1G C1I H1H CONECT C1I 3 C1H C1J O1K CONECT C1J 3 C1E C1I C1L CONECT O1K 2 C1I HO1K CONECT C1L 3 C1J O1M O1N CONECT O1M 1 C1L CONECT O1N 2 C1L HO1N CONECT C1O 4 C1C H1O H1OA H1OB CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H1F 1 C1F CONECT H1G 1 C1G CONECT H1H 1 C1H CONECT HO1K 1 O1K CONECT HO1N 1 O1N CONECT H1O 1 C1O CONECT H1OA 1 C1O CONECT H1OB 1 C1O END HET 5NA 25 HETSYN 5NA 2-hydroxy-5-methylnaphthalene-1-carboxylic acid HETNAM 5NA 2-hydroxy-5-methyl naphthoic acid FORMUL 5NA C12 H10 O3 RESIDUE 5NB 33 CONECT O2' 2 C2' H1 CONECT C2' 4 O2' C3' C1' H2 CONECT C3' 4 C2' O3' C4' H3 CONECT O3' 2 C3' H4 CONECT C4' 4 C3' C5' O4' H5 CONECT C5' 4 C4' N5' H6 H7 CONECT N5' 3 C5' H8 H9 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H11 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 BR8 N7 CONECT BR8 1 C8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H12 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H13 H14 CONECT H1 1 O2' CONECT H2 1 C2' CONECT H3 1 C3' CONECT H4 1 O3' CONECT H5 1 C4' CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 N5' CONECT H9 1 N5' CONECT H11 1 C1' CONECT H12 1 C2 CONECT H13 1 N6 CONECT H14 1 N6 END HET 5NB 33 HETNAM 5NB 5'-amino-8-bromo-5'-deoxyadenosine FORMUL 5NB C10 H13 Br1 N6 O3 RESIDUE 5NC 33 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1'1 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 N5 CONECT N4 3 C4 HN41 HN42 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1'1 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H6 1 C6 END HET 5NC 33 HETNAM 5NC 5-AZA-CYTIDINE-5'MONOPHOSPHATE FORMUL 5NC C8 H13 N4 O7 P1 RESIDUE 5ND 30 CONECT N10 3 CA C2 H10 CONECT CA 4 N10 CB C HA CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 C6 CONECT CE2 3 CZ CD2 C1 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA N11 O3 CONECT N11 3 C C2 H11 CONECT C2 3 N10 N11 O2 CONECT O2 1 C2 CONECT O3 1 C CONECT C1 3 CE2 C3 H1 CONECT C3 3 C1 C5 H3 CONECT C5 3 C3 C6 H5 CONECT C6 3 CZ C5 H6 CONECT H10 1 N10 CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H11 1 N11 CONECT H3 1 C3 CONECT H5 1 C5 END HET 5ND 30 HETNAM 5ND 5-(2-NAPHTHYLMETHYL)-D-HYDANTOIN FORMUL 5ND C14 H12 N2 O2 RESIDUE 5NH 111 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C10 C14 H151 H152 CONECT C16 3 C9 O17 N20 CONECT O17 1 C16 CONECT C18 3 O19 C21 N27 CONECT O19 1 C18 CONECT N20 3 C16 C21 C25 CONECT C21 4 C18 N20 C22 H21 CONECT C22 4 C21 C23 C26 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 N20 C24 C26 H25 CONECT C26 4 C22 C25 H261 H262 CONECT N27 3 C18 C28 H27 CONECT C28 4 N27 C29 C34 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT O33 1 C34 CONECT C34 3 C28 O33 C40 CONECT O35 1 C40 CONECT N36 3 C37 C40 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 3 C37 O39 N41 CONECT O39 1 C38 CONECT C40 3 C34 O35 N36 CONECT N41 3 C38 C42 H41 CONECT C42 4 N41 C43 C49 H42 CONECT C43 3 C42 C44 C48 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C43 C47 H48 CONECT C49 3 C42 O50 N51 CONECT O50 1 C49 CONECT N51 3 C49 C52 C53 CONECT C52 4 N51 H521 H522 H523 CONECT C53 4 N51 H531 H532 H533 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H41 1 N41 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 END HET 5NH 111 HETNAM 5NH 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(D HETNAM 2 5NH IMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMI HETNAM 3 5NH NO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[ HETNAM 4 5NH 2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE FORMUL 5NH C39 H58 N6 O8 RESIDUE 5NI 17 CONECT C6 3 C7 C5 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 N1 CONECT C9 3 C8 C4 C3 CONECT C4 3 C9 C5 H41 CONECT C5 3 C6 C4 N10 CONECT N1 3 C8 N2 HN11 CONECT N2 2 N1 C3 CONECT C3 3 C9 N2 H31 CONECT N10 3 C5 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H41 1 C4 CONECT HN11 1 N1 CONECT H31 1 C3 END HET 5NI 17 HETNAM 5NI 5-NITROINDAZOLE FORMUL 5NI C7 H5 N3 O2 RESIDUE 5NL 30 CONECT C 3 CA N11 O3 CONECT CA 4 C N10 C4 HA CONECT CG 3 CD1 CD2 C4 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 C6 CONECT CE2 3 CZ CD2 C1 CONECT CD2 3 CG CE2 HD2 CONECT N10 3 CA C2 H10 CONECT C2 3 N10 N11 O2 CONECT N11 3 C C2 H11 CONECT C1 3 CE2 C3 H1 CONECT C3 3 C1 C5 HB CONECT C5 3 C3 C6 HC CONECT C6 3 CZ C5 H6 CONECT C4 4 CA CG H41C H42C CONECT O3 1 C CONECT O2 1 C2 CONECT HA 1 CA CONECT H11 1 N11 CONECT H10 1 N10 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HB 1 C3 CONECT HC 1 C5 END HET 5NL 30 HETNAM 5NL 5-(2-NAPHTHYLMETHYL)-L-HYDANTOIN FORMUL 5NL C14 H12 N2 O2 RESIDUE 5NS 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 S11 CONECT C9 3 C10 C8 H9 CONECT C10 3 C5 C9 H10 CONECT O14 2 S11 HO14 CONECT S11 4 C6 O14 O12 O13 CONECT O12 1 S11 CONECT O13 1 S11 CONECT C8 3 C9 C7 H8 CONECT C7 3 C4 C8 N15 CONECT N15 3 C7 HN15 HN1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO14 1 O14 CONECT H8 1 C8 CONECT HN15 1 N15 CONECT HN1A 1 N15 END HET 5NS 24 HETNAM 5NS 5-aminonaphthalene-1-sulfonic acid FORMUL 5NS C10 H9 N1 O3 S1 RESIDUE 5NU 14 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H1 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 H4 CONECT C6 3 N1 C5 H2 CONECT C5 3 C4 C6 N51 CONECT N51 3 C5 O53 O52 CONECT O53 1 N51 CONECT O52 1 N51 CONECT H1 1 N3 CONECT H2 1 C6 CONECT H4 1 N1 END HET 5NU 14 HETNAM 5NU 5-nitrouracil FORMUL 5NU C4 H3 N3 O4 RESIDUE 5OB 19 CONECT N3 3 C2 C3A H31N CONECT N1 2 C2 C7A CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 O10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C7A C6 H71 CONECT O10 2 C5 C11 CONECT C11 4 O10 H111 H112 H113 CONECT H31N 1 N3 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 5OB 19 HETNAM 5OB 5-METHOXYBENZIMIDAZOLE FORMUL 5OB C8 H8 N2 O1 RESIDUE 5OC 35 CONECT P 4 O5' OP1 OP3 OP2 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 H13 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP3 1 P CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP1 1 OP1 CONECT OP2 2 P HOP2 CONECT H13 1 O5 CONECT HOP2 1 OP2 END HET 5OC 35 HETNAM 5OC 2'-deoxy-5-hydroxycytidine 5'-(dihydrogen phosphate) FORMUL 5OC C9 H14 N3 O8 P1 RESIDUE 5OH 25 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA NP CR HP CONECT NP 3 CB CQ HNP CONECT CQ 3 NP NQ NR CONECT NQ 3 CQ HNQ HNQA CONECT CR 4 CB CS HR HRA CONECT NR 2 CQ CS CONECT CS 4 CR NR OS HS CONECT OS 2 CS HOS CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HP 1 CB CONECT HNP 1 NP CONECT HNQ 1 NQ CONECT HNQA 1 NQ CONECT HR 1 CR CONECT HRA 1 CR CONECT HS 1 CS CONECT HOS 1 OS CONECT HXT 1 OXT END HET 5OH 25 HETNAM 5OH (2S)-amino[(4R,6S)-2-amino-6-hydroxy-3,4,5,6-tetrahydro HETNAM 2 5OH pyrimidin-4-yl]ethanoic acid FORMUL 5OH C6 H12 N4 O3 RESIDUE 5OP 55 CONECT C1 4 C2 H11 H12 H13A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 O4 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 C13 H9 CONECT C10 4 C9 O1 C11 H10 CONECT O1 2 C10 HO1 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O2 C13 CONECT O2 1 C12 CONECT C13 4 C9 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 O3 O5 CONECT O3 2 C20 HO3 CONECT O4 1 C6 CONECT O5 1 C20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO3 1 O3 END HET 5OP 55 HETSYN 5OP 15-OXO-PGE2 HETNAM 5OP (5E,13E)-11-HYDROXY-9,15-DIOXOPROSTA-5,13-DIEN-1-OIC AC HETNAM 2 5OP ID FORMUL 5OP C20 H30 O5 RESIDUE 5OX 60 CONECT O24 1 C23 CONECT C23 3 O24 O25 C22 CONECT O25 2 C23 H1 CONECT C22 4 C23 C21 H2 H3 CONECT C21 4 C22 C20 H4 H5 CONECT C20 4 C21 C19 H6 H7 CONECT C19 3 C20 O26 C18 CONECT O26 1 C19 CONECT C18 4 C19 C17 H8 H9 CONECT C17 3 C18 C16 H10 CONECT C16 3 C17 C15 H11 CONECT C15 4 C16 C14 H12 H13 CONECT C14 4 C15 C13 H14 H15 CONECT C13 3 C14 C12 H16 CONECT C12 3 C13 C11 H17 CONECT C11 4 C12 C10 H18 H19 CONECT C10 3 C11 C9 H20 CONECT C9 3 C10 C8 H21 CONECT C8 4 C9 C7 H22 H23 CONECT C7 3 C8 C6 H24 CONECT C6 3 C7 C5 H25 CONECT C5 4 C6 C4 H26 H27 CONECT C4 3 C5 C3 H28 CONECT C3 3 C4 C2 H29 CONECT C2 4 C3 C1 H30 H31 CONECT C1 4 C2 H32 H33 H34 CONECT H1 1 O25 CONECT H2 1 C22 CONECT H3 1 C22 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C17 CONECT H11 1 C16 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C13 CONECT H17 1 C12 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C10 CONECT H21 1 C9 CONECT H22 1 C8 CONECT H23 1 C8 CONECT H24 1 C7 CONECT H25 1 C6 CONECT H26 1 C5 CONECT H27 1 C5 CONECT H28 1 C4 CONECT H29 1 C3 CONECT H30 1 C2 CONECT H31 1 C2 CONECT H32 1 C1 CONECT H33 1 C1 CONECT H34 1 C1 END HET 5OX 60 HETNAM 5OX (7E,11Z,14Z,17Z,20Z)-5-oxotricosa-7,11,14,17,20-pentaen HETNAM 2 5OX oic acid FORMUL 5OX C23 H34 O3 RESIDUE 5P3 26 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL11 CONECT C6 3 C1 C5 O10 CONECT C7 3 C1 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT O10 2 C6 HO10 CONECT CL11 1 C5 CONECT C12 3 C3 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO9 1 O9 CONECT HO10 1 O10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET 5P3 26 HETSYN 5P3 5-Phenyl,3-chlorosalicylic acid HETNAM 5P3 5-chloro-4-hydroxybiphenyl-3-carboxylic acid FORMUL 5P3 C13 H9 Cl1 O3 RESIDUE 5P5 67 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT P1 4 O1 O11 O12 O13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 P5 CONECT P5 4 O5 O51 O52 O53 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT C7 4 C8 O13 H7 H7A CONECT C8 4 C7 C9 O14 H8 CONECT C9 4 C8 O15 H9 H9A CONECT C10 3 C11 O15 O16 CONECT C11 4 C10 C12 H11 H11A CONECT O11 2 P1 HO11 CONECT C12 4 C11 C13 H12 H12A CONECT O12 1 P1 CONECT C13 4 C12 H13 H13A H13B CONECT O13 2 P1 C7 CONECT C14 3 O14 C15 O17 CONECT O14 2 C8 C14 CONECT C15 4 C14 C16 H15 H15A CONECT O15 2 C9 C10 CONECT C16 4 C15 C17 H16 H16A CONECT O16 1 C10 CONECT C17 4 C16 H17 H17A H17B CONECT O17 1 C14 CONECT O51 1 P5 CONECT O52 2 P5 HO52 CONECT O53 2 P5 HO53 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO52 1 O52 CONECT HO53 1 O53 CONECT H12A 1 C12 CONECT H13B 1 C13 CONECT H16A 1 C16 CONECT H17B 1 C17 END HET 5P5 67 HETNAM 5P5 (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetra HETNAM 2 5P5 hydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}p HETNAM 3 5P5 ropane-1,2-diyl dibutanoate FORMUL 5P5 C17 H32 O16 P2 RESIDUE 5P8 49 CONECT C23 2 C19 N24 CONECT C12 3 C13 C11 H1 CONECT C13 3 C12 C14 H2 CONECT C6 3 C5 C1 H3 CONECT C15 3 C10 C14 H4 CONECT C4 3 C5 N3 H5 CONECT C19 3 C23 C18 N20 CONECT C5 3 C6 C4 C18 CONECT C18 3 C19 C5 C22 CONECT C11 3 C12 C10 C27 CONECT C10 3 C15 C11 C8 CONECT C1 3 C6 C2 O7 CONECT C14 3 C13 C15 F16 CONECT C22 3 C18 C28 N21 CONECT C2 3 C1 N3 N17 CONECT C27 3 C11 N26 O30 CONECT C28 4 C22 N26 H6 H7 CONECT C8 4 C10 C9 O7 H8 CONECT C9 4 C8 H9 H10 H11 CONECT C25 4 N20 H12 H13 H14 CONECT C29 4 N26 H15 H16 H17 CONECT N24 1 C23 CONECT N3 2 C4 C2 CONECT N21 2 C22 N20 CONECT N20 3 C19 C25 N21 CONECT N26 3 C27 C28 C29 CONECT N17 3 C2 H18 H19 CONECT O30 1 C27 CONECT O7 2 C1 C8 CONECT F16 1 C14 CONECT H1 1 C12 CONECT H2 1 C13 CONECT H3 1 C6 CONECT H4 1 C15 CONECT H5 1 C4 CONECT H6 1 C28 CONECT H7 1 C28 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 N17 CONECT H19 1 N17 END HET 5P8 49 HETNAM 5P8 (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15, HETNAM 2 5P8 16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11 HETNAM 3 5P8 ]benzoxadiazacyclotetradecine-3-carbonitrile FORMUL 5P8 C21 H19 F1 N6 O2 RESIDUE 5PA 39 CONECT C4 3 C4A C5 C3 CONECT C4A 4 C4 N H4A1 H4A2 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 P C5A CONECT C5A 4 O4P C5 H5A1 H5A2 CONECT C5 3 C4 C5A C6 CONECT N1 2 C6 C2 CONECT C6 3 C5 N1 H6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C4 C2 O3 CONECT O3 2 C3 HO3 CONECT N 3 C4A C8 HN CONECT C8 4 N C7 C9 C10 CONECT C7 3 C8 O7 O8 CONECT O7 1 C7 CONECT O8 2 C7 HO8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C8 C9 H101 H102 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT HN 1 N CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 END HET 5PA 39 HETSYN 5PA N-PYRIDOXYL-1-AMINO-CYCLOPROPANECARBOXYLIC ACID-5-MONOP HETSYN 2 5PA HOSPHATE HETNAM 5PA N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y- HETNAM 2 5PA LMETHYL]-1-AMINO-CYCLOPROPANECARBOXYLIC ACID FORMUL 5PA C12 H17 N2 O7 P1 RESIDUE 5PB 49 CONECT N1 2 C2 N5 CONECT C2 3 N1 N3 S33 CONECT N3 3 C2 C4 C8 CONECT C4 3 N3 N5 O6 CONECT N5 3 N1 C4 HN5 CONECT O6 1 C4 CONECT C8 3 N3 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O18 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O18 2 C11 C19 CONECT C19 4 O18 C20 H19 H19A CONECT C20 3 C19 C23 C27 CONECT C23 3 C20 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C20 C26 H27 CONECT S33 2 C2 C34 CONECT C34 4 S33 C35 H34 H34A CONECT C35 3 C34 O38 C39 CONECT O38 1 C35 CONECT C39 3 C35 C40 C44 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 CL49 CONECT C43 3 C42 C44 H43 CONECT C44 3 C39 C43 H44 CONECT CL49 1 C42 CONECT HN5 1 N5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 END HET 5PB 49 HETNAM 5PB 4-[4-(benzyloxy)phenyl]-5-{[2-(4-chlorophenyl)-2-oxoeth HETNAM 2 5PB yl]sulfanyl}-2,4-dihydro-3H-1,2,4-triazol-3-one FORMUL 5PB C23 H18 Cl1 N3 O3 S1 RESIDUE 5PC 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT C5' 4 O5' C4' H5' H5'' CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 2 C5 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 H91 H92 H93 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET 5PC 39 HETNAM 5PC 5(1-PROPYNYL)-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL 5PC C12 H16 N3 O7 P1 RESIDUE 5PG 24 CONECT N 3 CA CN H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N HN1C HN2C HN3C CONECT CB 3 CA CC1 CC2 CONECT CC1 3 CB CD1 HC1 CONECT CC2 3 CB CD2 HC2 CONECT CD1 3 CC1 CE HD1 CONECT CD2 3 CC2 CE HD2 CONECT CE 3 CD1 CD2 OH CONECT OH 2 CE HH CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HN1C 1 CN CONECT HN2C 1 CN CONECT HN3C 1 CN CONECT HXT 1 OXT CONECT HC1 1 CC1 CONECT HC2 1 CC2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HH 1 OH END HET 5PG 24 HETSYN 5PG N-METHYL-4-HYDROXY-PHENYLGLYCINE HETNAM 5PG (2S)-(4-hydroxyphenyl)(methylamino)ethanoic acid FORMUL 5PG C9 H11 N1 O3 RESIDUE 5PH 64 CONECT O32 1 C16 CONECT C16 3 O32 N13 C19 CONECT N13 3 C16 C9 H13 CONECT C9 4 N13 C25 C35 H9 CONECT C25 4 C9 C26 H251 H252 CONECT C26 3 C25 O30 O28 CONECT O30 2 C26 H30 CONECT O28 1 C26 CONECT C35 3 C9 C36 O5 CONECT C36 4 C35 H361 H362 H363 CONECT O5 1 C35 CONECT C19 4 C16 C20 C4 H19 CONECT C20 3 C19 C22 C31 CONECT C22 3 C20 C24 H22 CONECT C24 3 C22 C34 H24 CONECT C34 3 C24 C33 H34 CONECT C33 3 C34 C31 H33 CONECT C31 3 C20 C33 H31 CONECT C4 4 C19 C1 H41 H42 CONECT C1 4 C4 C12 H11 H12 CONECT C12 4 C1 C8 H121 H122 CONECT C8 4 C12 N2 H81 H82 CONECT N2 3 C8 S7 HN2 CONECT S7 4 N2 O3 O6 C11 CONECT O3 1 S7 CONECT O6 1 S7 CONECT C11 3 S7 C21 C27 CONECT C21 3 C11 C23 H21 CONECT C23 3 C21 C29 C15 CONECT C29 3 C23 O17 O14 CONECT O17 2 C29 H17 CONECT O14 1 C29 CONECT C15 3 C23 O10 C18 CONECT O10 2 C15 H10 CONECT C18 3 C15 C27 H18 CONECT C27 3 C11 C18 H27 CONECT H13 1 N13 CONECT H9 1 C9 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 O30 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H31 1 C31 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN2 1 N2 CONECT H21 1 C21 CONECT H17 1 O17 CONECT H10 1 O10 CONECT H18 1 C18 CONECT H27 1 C27 END HET 5PH 64 HETNAM 5PH 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL-P HETNAM 2 5PH ENTYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID FORMUL 5PH C24 H28 N2 O9 S1 RESIDUE 5PI 82 CONECT C14 3 O1 N5 C5 CONECT O1 1 C14 CONECT N5 3 C14 C15 HN5 CONECT C15 4 N5 C18 C20 H15 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C18 C2 H191 H192 CONECT C20 3 C15 O5 N6 CONECT O5 1 C20 CONECT N6 3 C20 C21 HN6 CONECT C21 4 N6 C25 H211 H212 CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H17 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C16 C24 CONECT C26 3 C22 N1 N2 CONECT N1 3 C26 HN11 HN12 CONECT C2 3 C19 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HN31 HN32 CONECT C1 4 C5 C28 H11 H12A CONECT N4 3 C5 S1 HN4 CONECT C5 4 C14 C1 N4 H5 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C9 H81 H82 H83 CONECT N2 2 C26 HN2 CONECT C13 3 C12 C6 H13 CONECT C12 3 C13 C3 H12 CONECT C3 3 C12 C4 N7 CONECT C4 3 C3 C27 C28 CONECT C27 3 C4 C6 H27 CONECT C6 3 C13 C27 O6 CONECT N7 3 C3 C29 HN7 CONECT C29 3 N7 C28 H29 CONECT C28 3 C1 C4 C29 CONECT O6 2 C6 C7 CONECT C7 4 O6 C10 H71 H72 CONECT C10 4 C7 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN6 1 N6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H27 1 C27 CONECT HN7 1 N7 CONECT H29 1 C29 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 5PI 82 HETSYN 5PI 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PR HETSYN 2 5PI OPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMID HETSYN 3 5PI OYL-BENZYLAMIDE) HETNAM 5PI N-(ETHYLSULFONYL)-5-PROPOXY-L-TRYPTOPHYL-N~1~-{4-[AMINO HETNAM 2 5PI (IMINO)METHYL]BENZYL}-L-GLUTAMAMIDE FORMUL 5PI C29 H39 N7 O6 S1 RESIDUE 5PL 214 CONECT OCO 1 CBL CONECT CBL 3 OCO CBM OCL CONECT CBM 4 CBL CBN HBM1 HBM2 CONECT OCL 2 CBL CBI CONECT CBN 4 CBM CBO HBN1 HBN2 CONECT CBO 4 CBN CBP HBO1 HBO2 CONECT CBP 4 CBO CAA HBP1 HBP2 CONECT CAA 4 CBP CBR HAA1 HAA2 CONECT CBR 4 CAA CBS HBR1 HBR2 CONECT CBS 4 CBR CBT HBS1 HBS2 CONECT CBT 4 CBS CAL HBT1 HBT2 CONECT CAL 4 CBT CAO HAL1 HAL2 CONECT CAO 4 CAL CAS HAO1 HAO2 CONECT CAS 4 CAO C7 HAS1 HAS2 CONECT C7 4 CAS C8 H71C H72C CONECT CBI 4 OCL CBH HBI1 HBI2 CONECT CBH 4 CBI CAW OCK HBH CONECT CAW 4 CBH OCJ HAW1 HAW2 CONECT CBV 4 CBW CBU HBV1 HBV2 CONECT CBW 4 CBV CBX HBW1 HBW2 CONECT CBX 4 CBW CBY HBX1 HBX2 CONECT CBY 4 CBX CBZ HBY1 HBY2 CONECT CAE 4 CAF CBZ HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAK HAG1 HAG2 CONECT CAK 4 CAG CBK HAK1 HAK2 CONECT CBK 4 CAK CBQ HBK1 HBK2 CONECT CBQ 4 CBK C13 HBQ1 HBQ2 CONECT C13 4 CBQ C14 H131 H132 CONECT OCJ 2 CAW PCR CONECT PCR 4 OCJ OCI OCM OCG CONECT OCI 2 PCR HCI CONECT OCM 1 PCR CONECT OCG 2 PCR CAN CONECT CAN 4 OCG CAM CAP HAN CONECT CAM 4 CAN O1 HAM1 HAM2 CONECT CBZ 4 CBY CAE HBZ1 HBZ2 CONECT CBU 3 CBV OCK OCN CONECT O1 2 CAM C1 CONECT OCK 2 CBH CBU CONECT C1 4 O1 C2 O5 H1 CONECT OCN 1 CBU CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAQ HA CONECT CAQ 3 N2 OCP CAR CONECT OCP 1 CAQ CONECT CAR 4 CAQ HAR1 HAR2 HAR3 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT CAP 3 CAN OCH NCB CONECT OCH 1 CAP CONECT NCB 3 CAP CAX HCB CONECT CAX 4 NCB CAY HAX1 HAX2 CONECT CAY 4 CAX CAZ HAY1 HAY2 CONECT CAZ 4 CAY CBA HAZ1 HAZ2 CONECT CBA 4 CAZ CBB HBA1 HBA2 CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 4 CBB CBD HBC1 HBC2 CONECT CBD 4 CBC CBE HBD1 HBD2 CONECT CBE 4 CBD CBF HBE1 HBE2 CONECT CBF 4 CBE CBG HBF1 HBF2 CONECT CBG 4 CBF CAT HBG1 HBG2 CONECT CAT 4 CBG CAU HAT1 HAT2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 4 CAU CBJ HAV1 HAV2 CONECT CBJ 4 CAV C18 HBJ1 HBJ2 CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C12 4 C9 H121 H122 H123 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 CBJ C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT HBH 1 CBH CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HCI 1 OCI CONECT HAN 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 N2 CONECT H3 1 C3 CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT HCB 1 NCB CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT H181 1 C18 CONECT H182 1 C18 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET 5PL 214 HETNAM 5PL (1R,4S,6R)-6-({[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPY HETNAM 2 5PL RANOSYL]OXY}METHYL)-4-HYDROXY-1-{[(15-METHYLHEXADECANOY HETNAM 3 5PL L)OXY]METHYL}-4-OXIDO-7-OXO-3,5-DIOXA-8-AZA-4-PHOSPHAHE HETNAM 4 5PL PTACOS-1-YL 15-METHYLHEXADECANOATE FORMUL 5PL C67 H129 N2 O15 P1 RESIDUE 5PM 47 CONECT N11 2 C1A C1E CONECT N12 2 C1F C1G CONECT N13 2 C1Q C1T CONECT N14 2 C1U C1Y CONECT C1A 3 N11 C1B H1A CONECT C1B 3 C1A C1C H1B CONECT C1C 3 C1B C1D H1C CONECT C1D 3 C1C C1E H1D CONECT C1E 3 N11 C1D C1F CONECT C1F 3 N12 C1E H1F CONECT C1G 3 N12 C1H C1L CONECT C1H 3 C1G C1I H1H CONECT C1I 3 C1H C1J H1I CONECT C1J 3 C1I C1K S1M CONECT C1K 3 C1J C1L H1K CONECT C1L 3 C1G C1K H1L CONECT S1M 2 C1J C1N CONECT C1N 3 S1M C1O C1S CONECT C1O 3 C1N C1P H1O CONECT C1P 3 C1O C1Q H1P CONECT C1Q 3 N13 C1P C1R CONECT C1R 3 C1Q C1S H1R CONECT C1S 3 C1N C1R H1S CONECT C1T 3 N13 C1U H1T CONECT C1U 3 N14 C1T C1V CONECT C1V 3 C1U C1W H1V CONECT C1W 3 C1V C1X H1W CONECT C1X 3 C1W C1Y H1X CONECT C1Y 3 N14 C1X H1Y CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H1D 1 C1D CONECT H1F 1 C1F CONECT H1H 1 C1H CONECT H1I 1 C1I CONECT H1K 1 C1K CONECT H1L 1 C1L CONECT H1O 1 C1O CONECT H1P 1 C1P CONECT H1R 1 C1R CONECT H1S 1 C1S CONECT H1T 1 C1T CONECT H1V 1 C1V CONECT H1W 1 C1W CONECT H1X 1 C1X CONECT H1Y 1 C1Y END HET 5PM 47 HETSYN 5PM 1,1-Bis(N-(4-phenyl)-2-pyridylcarboxaldimine)thioether HETNAM 5PM 4,4'-sulfanediylbis{N-[(1E)-pyridin-2-ylmethylidene]ani HETNAM 2 5PM line} FORMUL 5PM C24 H18 N4 S1 RESIDUE 5PN 19 CONECT CAA 4 CAI H1 H2 H3 CONECT CAI 3 CAA NAF CAJ CONECT NAF 2 CAI CAD CONECT CAD 3 NAF CAK H4 CONECT CAK 3 CAD CAH CAL CONECT CAH 3 CAK OAB OAG CONECT OAB 1 CAH CONECT OAG 2 CAH CAE CONECT CAE 4 OAG CAL H5 H6 CONECT CAL 3 CAK CAE CAJ CONECT CAJ 3 CAI CAL OAC CONECT OAC 2 CAJ H7 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAD CONECT H5 1 CAE CONECT H6 1 CAE CONECT H7 1 OAC END HET 5PN 19 HETSYN 5PN 5-Pyridoxolactone HETNAM 5PN 7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one FORMUL 5PN C8 H7 N1 O3 RESIDUE 5PP 39 CONECT O17 2 C6 H17 CONECT C6 3 O17 C5 C1 CONECT C5 3 C6 O7 C4 CONECT O7 2 C5 C8 CONECT C8 3 O7 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 C14 CONECT C1 3 C6 C2 H1 CONECT C14 4 C2 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H17 1 O17 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 5PP 39 HETNAM 5PP 5-PENTYL-2-PHENOXYPHENOL FORMUL 5PP C17 H20 O2 RESIDUE 5PR 22 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C2A 4 C2 H2A H2AA H2AB CONECT C4A 4 C4 O4A H4A H4AA CONECT O4A 2 C4A HO4A CONECT O51 2 C5A HO51 CONECT O52 1 C5A CONECT C5A 3 C5 O51 O52 CONECT HO3 1 O3 CONECT H6 1 C6 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT HO4A 1 O4A CONECT HO51 1 O51 END HET 5PR 22 HETSYN 5PR 5-Pyridoxic acid HETNAM 5PR 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxyl HETNAM 2 5PR ic acid FORMUL 5PR C8 H9 N1 O4 RESIDUE 5PS 59 CONECT C1 3 C2 C5 H1 CONECT F1 1 C17 CONECT N1 2 C2 C3 CONECT O1 1 C8 CONECT C2 3 C1 N1 H2 CONECT F2 1 C20 CONECT N2 3 C5 C6 HA CONECT O2 1 C6 CONECT C3 3 N1 C4 H3 CONECT N3 3 C8 C7 HB CONECT C4 3 C3 C5 H4 CONECT N4 3 C23 C24 HC CONECT C5 3 C1 N2 C4 CONECT C6 3 N2 O2 C7 CONECT C8 3 O1 N3 C9 CONECT C9 3 C8 C10 C20 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C19 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 F1 C16 C18 CONECT C18 3 C13 C17 H18 CONECT C19 3 C12 C20 H19 CONECT C20 3 F2 C9 C19 CONECT C21 4 C22 C7 H211 H212 CONECT C22 3 C21 C23 C29 CONECT C23 3 N4 C22 H23 CONECT C24 3 N4 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C22 C24 C28 CONECT C7 4 N3 C6 C21 H7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 N2 CONECT H4 1 C4 CONECT HB 1 N3 CONECT H7 1 C7 CONECT HC 1 N4 CONECT H23 1 C23 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 5PS 59 HETNAM 5PS (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)pro HETNAM 2 5PS pan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide FORMUL 5PS C29 H22 F2 N4 O2 RESIDUE 5PV 27 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O1 O2 CONECT O1 2 C11 HO1 CONECT O2 1 C11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO1 1 O1 END HET 5PV 27 HETNAM 5PV 5-PHENYLVALERIC ACID FORMUL 5PV C11 H14 O2 RESIDUE 5PY 35 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 5PY 35 HETNAM 5PY 1-(2'-DEOXY-5'-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSY HETNAM 2 5PY L)-5-METHYLPYRIMIDIN-2(1H)-ONE FORMUL 5PY C10 H15 N2 O7 P1 RESIDUE 5QC 70 CONECT F 1 C10 CONECT F1 1 C10 CONECT F2 1 C10 CONECT O3 2 N C CONECT O1 1 C13 CONECT N 2 O3 C2 CONECT N1 3 C2 HN11 HN12 CONECT N2 3 N3 C5 C9 CONECT N3 2 N2 C7 CONECT N4 3 C13 C14 C29 CONECT C 3 O3 C1 C3 CONECT C1 3 C C2 C6 CONECT C2 3 N N1 C1 CONECT C3 3 C C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 N3 C8 C10 CONECT C8 3 C7 C9 C31 CONECT C9 3 N2 C8 C13 CONECT C10 4 F F1 F2 C7 CONECT C13 3 O1 N4 C9 CONECT C14 3 N4 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C24 3 C17 C25 C12 CONECT C25 3 C24 C11 C22 CONECT C11 4 C25 N7 H111 H112 CONECT N7 3 C11 C20 C23 CONECT C20 4 N7 C28 H201 H202 CONECT C23 4 N7 C27 H231 H232 CONECT C12 3 C24 C21 H12 CONECT C21 3 C12 C26 H21 CONECT C22 3 C25 C26 H22 CONECT C26 3 C21 C22 H26 CONECT C27 4 C23 C28 O2 H27 CONECT C28 4 C20 C27 H281 H282 CONECT O2 2 C27 HO2 CONECT C29 4 N4 C31 H291 H292 CONECT C31 4 C8 C29 H311 H312 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HO2 1 O2 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 END HET 5QC 70 HETNAM 5QC 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROX HETNAM 2 5QC YPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETH HETNAM 3 5QC YL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE FORMUL 5QC C31 H27 F3 N6 O3 RESIDUE 5QM 23 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H2 H2A CONECT C3 2 C2 C4 CONECT C4 2 C3 C5 CONECT C5 3 C4 C6 C14 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 H10 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 3 C5 C13 H14 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 END HET 5QM 23 HETNAM 5QM 3-(isoquinolin-7-yl)prop-2-yn-1-ol FORMUL 5QM C12 H9 N1 O1 RESIDUE 5R1 51 CONECT C01 4 O02 H011 H012 H013 CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C27 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 C25 CONECT C06 3 C05 N07 C23 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 C21 CONECT C09 3 C08 C10 C20 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 O12 C14 CONECT O12 2 C11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT C14 3 C11 O15 C17 CONECT O15 2 C14 C16 CONECT C16 4 O15 H161 H162 H163 CONECT C17 3 C14 O18 C20 CONECT O18 2 C17 C19 CONECT C19 4 O18 H191 H192 H193 CONECT C20 3 C09 C17 H20 CONECT C21 3 C08 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 C06 N22 N24 CONECT N24 3 C23 H241 H242 CONECT C25 3 C05 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C03 C26 C28 CONECT C28 3 C27 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 H30 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H04 1 C04 CONECT H25 1 C25 CONECT H21 1 C21 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H26 1 C26 CONECT H30 1 O30 END HET 5R1 51 HETNAM 5R1 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-me HETNAM 2 5R1 thoxybenzoic acid FORMUL 5R1 C21 H21 N3 O6 RESIDUE 5RG 17 CONECT NAA 3 CAI HNAA HNAB CONECT OAB 2 CAH HOAB CONECT OAC 1 CAH CONECT FAD 1 CAJ CONECT CAE 3 CAF CAI HAE CONECT CAF 3 CAE CAJ HAF CONECT CAG 3 CAJ CAK HAG CONECT CAH 3 OAB OAC CAK CONECT CAI 3 NAA CAE CAK CONECT CAJ 3 FAD CAF CAG CONECT CAK 3 CAG CAH CAI CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HOAB 1 OAB END HET 5RG 17 HETNAM 5RG 2-amino-5-fluorobenzoic acid FORMUL 5RG C7 H6 F1 N1 O2 RESIDUE 5RI 52 CONECT CAB 4 OAS HAB1 HAB2 HAB3 CONECT OAS 2 CAB CBA CONECT CBA 3 OAS CAK CBD CONECT CAK 3 CBA CAW HAK CONECT CBD 3 CBA OAU CBB CONECT OAU 2 CBD CAD CONECT CAD 4 OAU HAD1 HAD2 HAD3 CONECT CBB 3 CBD OAT CAL CONECT OAT 2 CBB CAC CONECT CAC 4 OAT HAC1 HAC2 HAC3 CONECT CAL 3 CBB CAW HAL CONECT CAW 3 CAK CAL NAQ CONECT NAQ 3 CAW CAX HAQ CONECT CAX 3 NAQ NAO NAM CONECT NAO 2 CAX CAY CONECT NAM 2 CAX CAH CONECT CAH 3 NAM NAN HAH CONECT NAN 2 CAH CAY CONECT CAY 3 NAO NAN NAR CONECT NAR 3 CAY CAZ HAR CONECT CAZ 3 NAR CAI CBC CONECT CAI 3 CAZ CAF HAI CONECT CAF 3 CAI CAG HAF CONECT CAG 3 CAF CAJ HAG CONECT CAJ 3 CAG CBC HAJ CONECT CBC 3 CAZ CAJ CAV CONECT CAV 3 CBC OAE NAP CONECT OAE 1 CAV CONECT NAP 3 CAV CAA HAP CONECT CAA 4 NAP HAA1 HAA2 HAA3 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAK 1 CAK CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAL 1 CAL CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAH 1 CAH CONECT HAQ 1 NAQ CONECT HAR 1 NAR CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAP 1 NAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 5RI 52 HETNAM 5RI N-methyl-2-[[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-tr HETNAM 2 5RI iazin-2-yl]amino]benzamide FORMUL 5RI C20 H22 N6 O4 RESIDUE 5RM 38 CONECT O19 1 C4 CONECT C4 3 O19 O5 N3 CONECT O5 2 C4 C1 CONECT N3 3 C4 C2 H18 CONECT C2 4 N3 C1 H2 H19 CONECT C1 4 O5 C2 C18 C6 CONECT C18 4 C1 H181 H182 H183 CONECT C6 3 C1 C7 C17 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O10 C12 CONECT O10 2 C9 C11 CONECT C11 4 O10 H111 H112 H113 CONECT C12 3 C9 C17 O13 CONECT C17 3 C6 C12 H17 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H2 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H17 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H18 1 N3 CONECT H19 1 C2 END HET 5RM 38 HETSYN 5RM (R)-MESOPRAM HETNAM 5RM (5R)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazoli HETNAM 2 5RM din-2-one FORMUL 5RM C14 H19 N1 O4 RESIDUE 5RP 25 CONECT C2 4 C3 O1 H21 H22 CONECT C3 3 C2 C5 O4 CONECT C5 4 C3 O13 C6 H5 CONECT O13 2 C5 H13 CONECT C6 4 C5 O14 C7 H6 CONECT O14 2 C6 H14 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 P9 CONECT P9 4 O8 O12 O11 O10 CONECT O12 1 P9 CONECT O11 2 P9 H11 CONECT O10 2 P9 H10 CONECT O4 1 C3 CONECT O1 2 C2 HO1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H13 1 O13 CONECT H6 1 C6 CONECT H14 1 O14 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 O11 CONECT H10 1 O10 CONECT HO1 1 O1 END HET 5RP 25 HETNAM 5RP RIBULOSE-5-PHOSPHATE FORMUL 5RP C5 H11 O8 P1 RESIDUE 5SA 108 CONECT CR1 4 CR2 OR1 OR5 HR1 CONECT CR2 4 CR1 CR3 OR2 HR2 CONECT CR3 4 CR2 CR4 OR3 HR3 CONECT CR4 4 CR3 CR5 OR4 HR4 CONECT CR5 4 CR4 CR6 OR5 HR5 CONECT CR6 4 CR5 OR6 HR61 HR62 CONECT OR1 2 CR1 H6 CONECT OR2 2 CR2 H5 CONECT OR3 2 CR3 H4 CONECT OR4 2 CR4 CV1 CONECT OR5 2 CR1 CR5 CONECT OR6 2 CR6 HR6 CONECT CV1 4 OR4 CV2 OV5 HV1 CONECT CV2 4 CV1 CV3 OV2 HV2 CONECT CV3 4 CV2 CV4 OV3 HV3 CONECT CV4 4 CV3 CV5 NV4 H1 CONECT CV5 4 CV4 CV6 OV5 HV5 CONECT CV6 4 CV5 HV61 HV62 HV63 CONECT OV2 2 CV2 H3 CONECT OV3 2 CV3 H2 CONECT NV4 3 CV4 CY1 HV4 CONECT OV5 2 CV1 CV5 CONECT CQ1 4 CQ2 OQ5 OY4 HQ1 CONECT CQ2 4 CQ1 CQ3 OQ2 HQ2 CONECT CQ3 4 CQ2 CQ4 OQ3 HQ3 CONECT CQ4 4 CQ3 CQ5 OQ4 HQ4 CONECT CQ5 4 CQ4 CQ6 OQ5 HQ5 CONECT CQ6 4 CQ5 OQ6 HQ61 HQ62 CONECT OQ2 2 CQ2 H13 CONECT OQ3 2 CQ3 H12 CONECT OQ4 2 CQ4 CW1 CONECT OQ5 2 CQ1 CQ5 CONECT OQ6 2 CQ6 HQ6 CONECT CW1 4 OQ4 CW2 OW5 HW1 CONECT CW2 4 CW1 CW3 OW2 HW2 CONECT CW3 4 CW2 CW4 OW3 HW3 CONECT CW4 4 CW3 CW5 OW4 HW4 CONECT CW5 4 CW4 CW6 OW5 HW5 CONECT CW6 4 CW5 OW6 HW61 HW62 CONECT OW2 2 CW2 H11 CONECT OW3 2 CW3 H10 CONECT OW4 2 CW4 H9 CONECT OW5 2 CW1 CW5 CONECT OW6 2 CW6 HW6 CONECT CY1 4 NV4 CY2 CY6 HY1 CONECT CY2 4 CY1 OY2 CY3 HY2 CONECT OY2 2 CY2 H7 CONECT CY3 4 CY2 OY3 CY4 HY3 CONECT OY3 2 CY3 H8 CONECT CY4 4 CY3 OY4 CY5 HY4 CONECT OY4 2 CQ1 CY4 CONECT CY5 3 CY4 CY6 CY7 CONECT CY6 3 CY1 CY5 HY6 CONECT CY7 4 CY5 OY7 HY71 HY72 CONECT OY7 2 CY7 HY7 CONECT HR1 1 CR1 CONECT HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR4 1 CR4 CONECT HR5 1 CR5 CONECT HR61 1 CR6 CONECT HR62 1 CR6 CONECT H6 1 OR1 CONECT H5 1 OR2 CONECT H4 1 OR3 CONECT HR6 1 OR6 CONECT HV1 1 CV1 CONECT HV2 1 CV2 CONECT HV3 1 CV3 CONECT H1 1 CV4 CONECT HV5 1 CV5 CONECT HV61 1 CV6 CONECT HV62 1 CV6 CONECT HV63 1 CV6 CONECT H3 1 OV2 CONECT H2 1 OV3 CONECT HV4 1 NV4 CONECT HQ1 1 CQ1 CONECT HQ2 1 CQ2 CONECT HQ3 1 CQ3 CONECT HQ4 1 CQ4 CONECT HQ5 1 CQ5 CONECT HQ61 1 CQ6 CONECT HQ62 1 CQ6 CONECT H13 1 OQ2 CONECT H12 1 OQ3 CONECT HQ6 1 OQ6 CONECT HW1 1 CW1 CONECT HW2 1 CW2 CONECT HW3 1 CW3 CONECT HW4 1 CW4 CONECT HW5 1 CW5 CONECT HW61 1 CW6 CONECT HW62 1 CW6 CONECT H11 1 OW2 CONECT H10 1 OW3 CONECT H9 1 OW4 CONECT HW6 1 OW6 CONECT HY1 1 CY1 CONECT HY2 1 CY2 CONECT H7 1 OY2 CONECT HY3 1 CY3 CONECT H8 1 OY3 CONECT HY4 1 CY4 CONECT HY6 1 CY6 CONECT HY71 1 CY7 CONECT HY72 1 CY7 CONECT HY7 1 OY7 END HET 5SA 108 HETSYN 5SA 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANO HETSYN 2 5SA SYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3- HETSYN 3 5SA (HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HE HETSYN 4 5SA XOPYRANOSYL)-ALPHA-D-ARABINO-HEXOPYRANOSE HETNAM 5SA ACARBOSE DERIVED PENTASACCHARIDE FORMUL 5SA C31 H53 N1 O23 RESIDUE 5SC 42 CONECT C01 3 C02 C05 BR24 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 3 C14 C16 O26 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C11 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT BR24 1 C01 CONECT C25 4 C19 H251 H252 H253 CONECT O26 1 N15 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET 5SC 42 HETNAM 5SC 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino HETNAM 2 5SC )methyl)pyridine 1-oxide FORMUL 5SC C19 H16 Br1 N5 O1 RESIDUE 5SD 49 CONECT C1 4 C2 C10 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 5SD 49 HETNAM 5SD 5ALPHA-ANDROSTAN-3,17-DIONE FORMUL 5SD C19 H28 O2 RESIDUE 5SE 38 CONECT P 4 OP3 OP2 O5' OP1 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 SE5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT OP3 2 P HOP3 CONECT C2' 4 C1' C3' H2' H2'A CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT CA5 4 SE5 HA5 HA5A HA5B CONECT SE5 2 C5 CA5 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT HOP3 1 OP3 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HOP2 1 OP2 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HA5 1 CA5 CONECT HA5A 1 CA5 CONECT HA5B 1 CA5 CONECT OP1 1 P END HET 5SE 38 HETNAM 5SE 2'-deoxy-5-(methylselanyl)cytidine 5'-(dihydrogen phosp HETNAM 2 5SE hate) FORMUL 5SE C10 H16 N3 O7 P1 Se1 RESIDUE 5SI 52 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C37 CONECT C5 3 C4 C6 C40 CONECT C6 3 N1 C5 S36 CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N1 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 2 PB HO1B CONECT O1G 2 PG HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 1 PB CONECT O2G 1 PG CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT S36 1 C6 CONECT C37 3 C4 C38 H37 CONECT C38 3 C37 C39 C41 CONECT C39 3 C38 C40 H39 CONECT O3A 2 PA PB CONECT O3B 2 PB PG CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C40 3 C5 C39 H40 CONECT C41 4 C38 H41 H41A H41B CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H37 1 C37 CONECT H39 1 C39 CONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 5SI 52 HETNAM 5SI 2-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)p HETNAM 2 5SI hosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl HETNAM 3 5SI }-6-methylisoquinoline-1(2H)-thione FORMUL 5SI C15 H20 N1 O12 P3 S1 RESIDUE 5SP 25 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H2 H2A CONECT C3 3 C2 O4 C5 CONECT O4 1 C3 CONECT C5 4 C3 C6 O13 H5 CONECT C6 4 C5 C7 O14 H6 CONECT C7 4 C6 O8 H7 H7A CONECT O8 2 C7 P9 CONECT P9 4 O8 O10 O11 O12 CONECT O10 1 P9 CONECT O11 2 P9 HO11 CONECT O12 2 P9 HO12 CONECT O13 2 C5 HO13 CONECT O14 2 C6 HO14 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT HO14 1 O14 END HET 5SP 25 HETSYN 5SP D-xylulose 5-phosphate HETNAM 5SP 5-O-phosphono-D-xylulose FORMUL 5SP C5 H11 O8 P1 RESIDUE 5TF 43 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 N4 H2 CONECT C3 4 C2 H31C H32C H33C CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 N24 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 N23 CONECT N9 2 C8 N10 CONECT N10 2 N9 C11 CONECT C11 3 N10 C12 N23 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 C15 C22 CONECT C15 3 C14 N16 H15 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C14 C17 C21 CONECT N23 3 C8 C11 N24 CONECT N24 2 C5 N23 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H4 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 5TF 43 HETNAM 5TF (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopro HETNAM 2 5TF pyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine FORMUL 5TF C17 H19 N7 RESIDUE 5TN 62 CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAP 4 CAA CAQ HAP1 HAP2 CONECT CAQ 4 CAP OAT HAQ1 HAQ2 CONECT OAT 2 CAQ CAX CONECT CAX 3 OAT CAN CAZ CONECT CAN 3 CAX CBA HAN CONECT CBA 3 CAN CBC CBB CONECT CBC 4 CBA CAB CAC CAR CONECT CAB 4 CBC HAB1 HAB2 HAB3 CONECT CAC 4 CBC HAC1 HAC2 HAC3 CONECT CAR 4 CBC CAS HAR1 HAR2 CONECT CAS 4 CAR CBD HAS1 HAS2 CONECT CBD 4 CAS CAD CAE CBB CONECT CAD 4 CBD HAD1 HAD2 HAD3 CONECT CAE 4 CBD HAE1 HAE2 HAE3 CONECT CBB 3 CBA CBD CAO CONECT CAO 3 CBB CAZ HAO CONECT CAZ 3 CAX CAO CAY CONECT CAY 3 CAZ CAM CAW CONECT CAM 3 CAY CAV HAM CONECT CAW 3 CAY OAH CAL CONECT OAH 2 CAW HAH CONECT CAL 3 CAW CAK HAL CONECT CAK 3 CAL CAV HAK CONECT CAV 3 CAM CAK CAJ CONECT CAJ 3 CAV CAI HAJ CONECT CAI 3 CAJ CAU HAI CONECT CAU 3 CAI OAG OAF CONECT OAG 2 CAU HAG CONECT OAF 1 CAU CONECT HAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAH 1 OAH CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE END HET 5TN 62 HETNAM 5TN (2E)-3-[4-HYDROXY-3-(5,5,8,8-TETRAMETHYL-3-PROPOXY-5,6, HETNAM 2 5TN 7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID FORMUL 5TN C26 H32 O4 RESIDUE 5TP 31 CONECT N11 3 C21 C61 H2 CONECT C21 4 N11 C31 C1' H21 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N11 C51 H61 H62 CONECT C1' 4 C21 C2' H1'1 H1'2 CONECT C2' 4 C1' C2'1 H2'1 H2'2 CONECT S1 2 C52 C22 CONECT O2 1 C2'1 CONECT C52 3 S1 C42 H5 CONECT C22 3 S1 C2'1 N3 CONECT C2'1 3 C2' O2 C22 CONECT C42 3 C52 N3 H43 CONECT N3 2 C22 C42 CONECT H21 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5 1 C52 CONECT H43 1 C42 CONECT H2 1 N11 END HET 5TP 31 HETNAM 5TP 3-[(2R)-piperidin-2-yl]-1-(1,3-thiazol-2-yl)propan-1-on HETNAM 2 5TP e FORMUL 5TP C11 H16 N2 O1 S1 RESIDUE 5TS 19 CONECT C1 3 N1 C4 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 C3 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C7 CONECT C3 3 O1 C2 C4 CONECT C4 3 C1 C3 H4 CONECT C5 3 S1 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 OXT CONECT O9 1 S8 CONECT O10 1 S8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT OXT 2 S8 HXT CONECT HXT 1 OXT END HET 5TS 19 HETNAM 5TS 5-(1,2-oxazol-5-yl)thiophene-2-sulfonic acid FORMUL 5TS C7 H5 N1 O4 S2 RESIDUE 5UA 34 CONECT OP1 2 C6' HP1 CONECT O5' 2 C5' C6' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61N H62N CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT O3' 2 C3' HO3' CONECT C6' 3 OP1 O5' OP3 CONECT OP3 1 C6' CONECT HP1 1 OP1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H8 1 C8 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H2 1 C2 CONECT HO3' 1 O3' END HET 5UA 34 HETNAM 5UA 5'-O-CARBOXY-2'-DEOXYADENOSINE FORMUL 5UA C11 H13 N5 O5 RESIDUE 5UD 29 CONECT F5 1 C5 CONECT C5 3 F5 C4 C6 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET 5UD 29 HETNAM 5UD 5-FLUOROURIDINE FORMUL 5UD C9 H11 F1 N2 O6 RESIDUE 5UM 31 CONECT C01 3 S01 C02 C06 CONECT F01 1 C03 CONECT N01 3 S01 HN01 HN0A CONECT O01 1 S01 CONECT S01 4 C01 N01 O01 O02 CONECT C02 3 C01 C03 H02 CONECT O02 1 S01 CONECT C03 3 F01 C02 C04 CONECT C04 3 C03 C05 N07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N07 3 C04 C08 HN07 CONECT C08 3 N07 O08 C09 CONECT O08 1 C08 CONECT C09 4 C08 C10 H09 H09A CONECT C10 3 C09 C11 S14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 S14 H13 CONECT S14 2 C10 C13 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H02 1 C02 CONECT H05 1 C05 CONECT H06 1 C06 CONECT HN07 1 N07 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET 5UM 31 HETNAM 5UM N-(2-fluoro-4-sulfamoylphenyl)-2-(thiophen-2-yl)acetami HETNAM 2 5UM de FORMUL 5UM C12 H11 F1 N2 O3 S2 RESIDUE 5UN 31 CONECT C01 3 S01 C02 C06 CONECT N01 3 S01 HN01 HN0A CONECT O01 1 S01 CONECT S01 4 C01 N01 O01 O02 CONECT C02 3 C01 C03 H02 CONECT O02 1 S01 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 N07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N07 3 C04 C08 HN07 CONECT C08 3 N07 O08 C09 CONECT O08 1 C08 CONECT C09 4 C08 C10 H09 H09A CONECT C10 3 C09 C11 S14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 S14 H13 CONECT S14 2 C10 C13 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT HN07 1 N07 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET 5UN 31 HETNAM 5UN N-(4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide FORMUL 5UN C12 H12 N2 O3 S2 RESIDUE 5WA 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N1E CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N1F CONECT C5 3 C4 C6 C1H CONECT C6 3 N1 C5 C1D CONECT C1A 4 O1N H1A H1AA H1AB CONECT C1B 4 O1O H1B H1BA H1BB CONECT C1C 4 O1P H1C H1CA H1CB CONECT C1D 4 C6 H1D H1DA H1DB CONECT N1E 3 C2 HN1E HN1A CONECT N1F 3 C4 HN1F HN1B CONECT O1G 2 C1Y HO1G CONECT C1H 2 C5 C1I CONECT C1I 2 C1H C1Y CONECT C1J 3 C1U C1V H1J CONECT C1K 3 C1U C1W H1K CONECT O1N 2 C1A C1V CONECT O1O 2 C1B C1W CONECT O1P 2 C1C C1X CONECT C1U 3 C1J C1K C1Y CONECT C1V 3 C1J O1N C1X CONECT C1W 3 C1K O1O C1X CONECT C1X 3 O1P C1V C1W CONECT C1Y 4 O1G C1I C1U H1Y CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1CB 1 C1C CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1DB 1 C1D CONECT HN1E 1 N1E CONECT HN1A 1 N1E CONECT HN1F 1 N1F CONECT HN1B 1 N1F CONECT HO1G 1 O1G CONECT H1J 1 C1J CONECT H1K 1 C1K CONECT H1Y 1 C1Y END HET 5WA 45 HETSYN 5WA (R)-2,4-diamino-5-(3-hydroxy-3-(3,4,5-trimethoxyphenyl) HETSYN 2 5WA prop-1-ynyl)-6-methylpyrimidine HETNAM 5WA (1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-tr HETNAM 2 5WA imethoxyphenyl)prop-2-yn-1-ol FORMUL 5WA C17 H20 N4 O4 RESIDUE 5WB 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N1F CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N1G CONECT C5 3 C4 C6 C1H CONECT C6 3 N1 C5 C1E CONECT C1A 4 O1N H1A H1AA H1AB CONECT C1B 4 O1O H1B H1BA H1BB CONECT C1C 4 O1P H1C H1CA H1CB CONECT C1D 4 O1Q H1D H1DA H1DB CONECT C1E 4 C6 H1E H1EA H1EB CONECT N1F 3 C2 HN1F HN1A CONECT N1G 3 C4 HN1G HN1B CONECT C1H 2 C5 C1I CONECT C1I 2 C1H C1Z CONECT C1J 3 C1U C1W H1J CONECT C1K 3 C1U C1X H1K CONECT O1N 2 C1A C1W CONECT O1O 2 C1B C1X CONECT O1P 2 C1C C1Y CONECT O1Q 2 C1D C1Z CONECT C1U 3 C1J C1K C1Z CONECT C1W 3 C1J O1N C1Y CONECT C1X 3 C1K O1O C1Y CONECT C1Y 3 O1P C1W C1X CONECT C1Z 4 C1I O1Q C1U H1Z CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1CB 1 C1C CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1DB 1 C1D CONECT H1E 1 C1E CONECT H1EA 1 C1E CONECT H1EB 1 C1E CONECT HN1F 1 N1F CONECT HN1A 1 N1F CONECT HN1G 1 N1G CONECT HN1B 1 N1G CONECT H1J 1 C1J CONECT H1K 1 C1K CONECT H1Z 1 C1Z END HET 5WB 48 HETSYN 5WB (S)-2,4-diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl) HETSYN 2 5WB prop-1-ynyl)-6-methylpyrimidine HETNAM 5WB 5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1 HETNAM 2 5WB -yl]-6-methylpyrimidine-2,4-diamine FORMUL 5WB C18 H22 N4 O4 RESIDUE 5X 45 CONECT S19 4 O20 O21 N22 C24 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 N1 H22 CONECT C24 3 S19 C25 C30 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C30 H29 CONECT C30 3 C24 C29 H30 CONECT C1 4 C2 C14 H11A H12 CONECT C2 3 C1 C3 C4 CONECT N1 3 N22 C9 C7 CONECT C9 3 N1 S1 S2 CONECT C14 4 C1 C7 S1 H14 CONECT C7 3 N1 C14 O1 CONECT S1 2 C9 C14 CONECT S2 1 C9 CONECT O1 1 C7 CONECT C3 3 C2 C5 H3 CONECT C4 4 C2 H41 H42 H43 CONECT C5 3 C3 C6 C8 CONECT C6 3 C5 C11 H6 CONECT C8 3 C5 C10 H8 CONECT C10 3 C8 C13 H10 CONECT C11 3 C6 C13 H11 CONECT C13 3 C10 C11 H13 CONECT H22 1 N22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H14 1 C14 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 END HET 5X 45 HETNAM 5X 5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)- HETNAM 2 5X 4-OXO-2-THIONOTHIAZOLIDINE FORMUL 5X C19 H18 N2 O3 S3 RESIDUE 5Y0 40 CONECT C13 3 C14 C18 N9 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 I20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 F19 CONECT N9 3 C13 C5 H9 CONECT C5 3 N9 C6 C4 CONECT C6 3 C5 C1 C10 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 F8 CONECT C4 3 C5 C3 F7 CONECT C10 3 C6 N12 O11 CONECT N12 3 C10 O21 H12 CONECT O11 1 C10 CONECT O21 2 N12 C22 CONECT C22 4 O21 C25 H221 H222 CONECT C24 4 O23 C25 H241 H242 CONECT O26 2 C25 H26 CONECT O23 2 C24 H23 CONECT C25 4 C22 C24 O26 H25 CONECT I20 1 C16 CONECT F19 1 C18 CONECT F7 1 C4 CONECT F8 1 C3 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H9 1 N9 CONECT H15 1 C15 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H23 1 O23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H12 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H26 1 O26 END HET 5Y0 40 HETSYN 5Y0 N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IO HETSYN 2 5Y0 DOPHENYL)AMINO]BENZAMIDE HETNAM 5Y0 N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2- HETNAM 2 5Y0 [(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide FORMUL 5Y0 C16 H14 F3 I1 N2 O4 RESIDUE 5YI 77 CONECT C12 4 C13 C11 H1 H2 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C08 H3 CONECT C15 4 C14 C16 H4 H5 CONECT C16 3 C15 C17 H6 CONECT C21 4 C20 H8 H9 H10 CONECT C23 4 C24 S22 H11 H12 CONECT C24 4 C23 C27 C26 O03 CONECT C29 4 C27 H13 H14 H15 CONECT C27 4 C24 C29 H16 H17 CONECT C26 4 C24 C28 H18 H19 CONECT C28 4 C26 H20 H21 H22 CONECT O03 2 C24 H23 CONECT S22 2 C23 C20 CONECT C20 4 C21 S22 C17 H24 CONECT C17 3 C13 C16 C20 CONECT C18 4 C13 H26 H27 H28 CONECT C11 4 C12 C09 H29 H30 CONECT C09 4 C11 C08 H31 H32 CONECT C08 3 C14 C09 C07 CONECT C07 3 C08 C06 H33 CONECT C06 3 C07 C05 H34 CONECT C05 3 C06 C10 C04 CONECT C10 4 C05 C01 H35 H36 CONECT C01 4 C10 O01 C02 H37 CONECT O01 2 C01 H38 CONECT C04 4 C05 C03 H39 H40 CONECT C03 4 C04 O02 C02 H41 CONECT O02 2 C03 H42 CONECT C02 3 C01 C03 C30 CONECT C30 3 C02 C31 H43 CONECT C31 4 C30 O04 H44 H45 CONECT O04 2 C31 H46 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C29 CONECT H14 1 C29 CONECT H15 1 C29 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 O03 CONECT H24 1 C20 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C18 CONECT H29 1 C11 CONECT H30 1 C11 CONECT H31 1 C09 CONECT H32 1 C09 CONECT H33 1 C07 CONECT H34 1 C06 CONECT H35 1 C10 CONECT H36 1 C10 CONECT H37 1 C01 CONECT H38 1 O01 CONECT H39 1 C04 CONECT H40 1 C04 CONECT H41 1 C03 CONECT H42 1 O02 CONECT H43 1 C30 CONECT H44 1 C31 CONECT H45 1 C31 CONECT H46 1 O04 END HET 5YI 77 HETNAM 5YI (1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)su HETNAM 2 5YI lfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5, HETNAM 3 5YI 7,16-triene-1,3-diol FORMUL 5YI C28 H44 O4 S1 RESIDUE 5YL 53 CONECT O3P 2 P HOP3 CONECT P 4 O3P O1P O2P C17 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT C17 4 P C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C5 H131 H132 CONECT C5 3 C13 C4 C6 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 O9 C10 H91 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H101 CONECT O10 2 C10 H10O CONECT C11 4 C10 O11 C12 H111 CONECT O11 2 C11 H11O CONECT C12 4 C11 O12 H121 H122 CONECT O12 2 C12 H12O CONECT HOP3 1 O3P CONECT HOP2 1 O2P CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT HO9 1 O9 CONECT H101 1 C10 CONECT H10O 1 O10 CONECT H111 1 C11 CONECT H11O 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H12O 1 O12 END HET 5YL 53 HETNAM 5YL 5-(6-D-RIBITYLAMINO-2,4(1H,3H)PYRIMIDINEDIONE-5-YL) PEN HETNAM 2 5YL TYL-1-PHOSPHONIC ACID FORMUL 5YL C14 H26 N3 O9 P1 RESIDUE 5Z5 39 CONECT C17 4 N3 H171 H172 H173 CONECT N3 3 C17 C16 H3 CONECT C16 3 N3 O2 C12 CONECT O2 1 C16 CONECT C12 3 C16 C11 C13 CONECT C11 3 C12 C14 C10 CONECT C14 4 C11 H141 H142 H143 CONECT C13 3 C12 C15 N2 CONECT C15 4 C13 H151 H152 H153 CONECT N2 3 C13 C10 H2 CONECT C10 3 C11 N2 C9 CONECT C9 3 C10 C7 H9 CONECT C7 3 C9 C5 C8 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 C1 H4 CONECT C1 3 C4 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 HA CONECT C3 3 C2 C6 HB CONECT C6 3 C5 C3 N1 CONECT N1 3 C6 C8 H1 CONECT C8 3 C7 N1 O1 CONECT O1 1 C8 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H3 1 N3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H2 1 N2 CONECT H9 1 C9 CONECT H4 1 C4 CONECT HA 1 C2 CONECT HB 1 C3 CONECT H1 1 N1 END HET 5Z5 39 HETNAM 5Z5 5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)M HETNAM 2 5Z5 ETHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3 HETNAM 3 5Z5 -CARBOXAMIDE FORMUL 5Z5 C17 H16 Cl1 N3 O2 RESIDUE 5ZA 45 CONECT C25 4 C23 H251 H252 H253 CONECT C23 4 C25 O24 C22 H23 CONECT O24 2 C23 H24 CONECT C22 4 C23 N26 C14 H22 CONECT N26 3 C22 H261 H262 CONECT C14 3 C22 N13 N15 CONECT N13 2 C14 C12 CONECT C12 3 N13 C11 C16 CONECT C11 3 C12 C7 H11 CONECT C7 3 C11 C8 C1 CONECT C8 3 C7 N9 H8 CONECT N9 3 C8 C6 HN9 CONECT C6 3 N9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N10 C1 CONECT N10 3 C2 H101 H102 CONECT C1 3 C7 C6 C2 CONECT C16 3 C12 O17 N15 CONECT O17 1 C16 CONECT N15 3 C14 C16 C18 CONECT C18 4 N15 C19 H181 H182 CONECT C19 3 C18 O21 OXT CONECT O21 1 C19 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H22 1 C22 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H11 1 C11 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT OXT 2 C19 HXT CONECT HXT 1 OXT END HET 5ZA 45 HETNAM 5ZA (5Z)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-5-[(4-AMINO-1H HETNAM 2 5ZA -INDOL-3-YL)METHYLENE]-3-(2-HYDROXYETHYL)-3,5-DIHYDRO-4 HETNAM 3 5ZA H-IMIDAZOL-4-ONE FORMUL 5ZA C17 H19 N5 O4 RESIDUE 5ZE 18 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 N9 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 N6 CONECT C5 4 C4 H5 H6 H7 CONECT N6 2 C4 C7 CONECT C7 3 N6 N8 N9 CONECT N8 3 C7 H8 H9 CONECT N9 2 C2 C7 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 N8 CONECT H9 1 N8 END HET 5ZE 18 HETNAM 5ZE 4,6-dimethylpyrimidin-2-amine FORMUL 5ZE C6 H9 N3 RESIDUE 600 100 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 C35 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C52 CONECT C15 3 C10 C14 H15 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 C32 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C68 CONECT C25 3 C20 C24 H25 CONECT C30 4 C4 N31 C32 C35 CONECT N31 3 C30 C43 N47 CONECT C32 4 C21 C30 H321 H322 CONECT C35 4 C11 C30 H351 H352 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 N46 CONECT C43 3 N31 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT N46 2 C42 N47 CONECT N47 2 N31 N46 CONECT C52 4 C14 F53 F54 P55 CONECT F53 1 C52 CONECT F54 1 C52 CONECT P55 4 C52 O56 O57 O58 CONECT O56 2 P55 H56 CONECT O57 2 P55 H57 CONECT O58 1 P55 CONECT C61 3 C64 C68 H61 CONECT C62 3 C63 C67 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C61 C63 C65 CONECT C65 3 C64 N66 C70 CONECT N66 2 C65 C67 CONECT C67 3 C62 N66 C71 CONECT C68 3 C24 C61 C69 CONECT C69 3 C68 C70 H69 CONECT C70 3 C65 C69 P79 CONECT P79 4 C70 O80 O81 O82 CONECT O80 2 P79 H80 CONECT O81 2 P79 H81 CONECT O82 1 P79 CONECT C76 4 O77 H761 H762 H763 CONECT O77 2 C76 C71 CONECT C71 4 C67 O77 C72 H71 CONECT C72 4 C71 C73 H721 H722 CONECT C73 4 C72 C74 C75 H73 CONECT C74 4 C73 H741 H742 H743 CONECT C75 4 C73 H751 H752 H753 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H56 1 O56 CONECT H57 1 O57 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H69 1 C69 CONECT H80 1 O80 CONECT H81 1 O81 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H71 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H73 1 C73 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H743 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H753 1 C75 END HET 600 100 HETNAM 600 6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUOR HETNAM 2 600 O(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-[(1 HETNAM 3 600 S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-YLPHOSPHONIC ACID FORMUL 600 C43 H42 F2 N4 O7 P2 RESIDUE 605 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F35 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F34 CONECT C6 3 C1 C5 H6 CONECT C10 4 C3 C11 H10 H10A CONECT C11 4 C10 C14 N15 H11 CONECT C14 3 C11 C17 C21 CONECT N15 3 C11 HN15 HN1A CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C26 CONECT C20 3 C19 C21 H20 CONECT C21 3 C14 C20 H21 CONECT C26 3 C19 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 C40 CONECT C31 3 C26 C30 H31 CONECT F34 1 C5 CONECT F35 1 C2 CONECT C40 3 C30 N41 O42 CONECT N41 3 C40 HN41 HN4A CONECT O42 1 C40 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HN41 1 N41 CONECT HN4A 1 N41 END HET 605 44 HETNAM 605 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3 HETNAM 2 605 -carboxamide FORMUL 605 C21 H18 F2 N2 O1 RESIDUE 606 51 CONECT C29 3 C30 C28 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C28 H33 CONECT C28 3 C29 C33 C27 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 P24 H251 H252 CONECT P24 4 C25 O34 O35 C23 CONECT O34 1 P24 CONECT O35 2 P24 HO35 CONECT C23 4 P24 C1 H231 H232 CONECT C1 4 C23 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N9 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N12 N11 CONECT N12 3 C10 H121 H122 CONECT N11 2 C10 HN11 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HO35 1 O35 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H121 1 N12 CONECT H122 1 N12 CONECT HN11 1 N11 END HET 606 51 HETNAM 606 (2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(S)-HYD HETNAM 2 606 ROXY(3-PHENYLPROPYL)PHOSPHORYL]PROPANOIC ACID FORMUL 606 C19 H24 N3 O4 P1 RESIDUE 607 53 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CVX C4' CONECT CVX 4 C3' CWX C6X H31B CONECT CWX 3 CVX OXX OYX CONECT OXX 1 CWX CONECT OYX 1 CWX CONECT C6X 4 CVX C7X H42A H42B CONECT C7X 3 C6X O8X O9X CONECT O8X 1 C7X CONECT O9X 1 C7X CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B N2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT N2B 3 C2B HN2A HN2B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H31B 1 CVX CONECT H42A 1 C6X CONECT H42B 1 C6X CONECT HC4' 1 C4' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN2A 1 N2B CONECT HN2B 1 N2B END HET 607 53 HETSYN 607 CRA_18607 HETNAM 607 2-(2'-AMINO-5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL- HETNAM 2 607 2-YL}-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE FORMUL 607 C24 H19 N5 O5 2- RESIDUE 608 50 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 O2 CONECT C16 3 N4 C17 H16 CONECT N4 2 C16 C9 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C8 C7 CONECT C8 3 C18 C9 H8 CONECT C9 3 N4 C8 H9 CONECT C19 3 C20 C23 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N3 H22 CONECT N3 2 C22 C23 CONECT C23 3 C19 N3 N1 CONECT N1 3 C23 C7 HN1 CONECT C7 4 C18 N1 H71 H72 CONECT C24 3 C19 N2 O1 CONECT N2 3 C12 C24 HN2 CONECT O1 1 C24 CONECT O2 2 C15 C5 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 O2 C4 C6 CONECT C6 3 C1 C5 H6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN1 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 END HET 608 50 HETNAM 608 N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicoti HETNAM 2 608 namide FORMUL 608 C24 H20 N4 O2 RESIDUE 609 34 CONECT CAW 3 CAR CAS CAT CONECT CAR 3 CAW CAI CAO CONECT CAI 3 CAR CAF HAI CONECT CAF 3 CAI CAJ HAF CONECT CAJ 3 CAF CAS HAJ CONECT CAS 3 CAW CAJ CAP CONECT CAP 3 CAS OAB NAX CONECT OAB 1 CAP CONECT NAX 3 CAP CAU CAV CONECT CAU 3 NAX CAK CAQ CONECT CAK 3 CAU CAE HAK CONECT CAE 3 CAK CAD HAE CONECT CAD 3 CAE CAH HAD CONECT CAH 3 CAD CAQ HAH CONECT CAQ 3 CAU CAH NAM CONECT NAM 2 CAQ CAV CONECT CAV 3 NAX NAM CAT CONECT CAT 3 CAW CAV CAL CONECT CAL 3 CAT CAG HAL CONECT CAG 3 CAL CAO HAG CONECT CAO 3 CAR CAG CAN CONECT CAN 3 CAO OAC OAA CONECT OAC 2 CAN HOAC CONECT OAA 1 CAN CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAG 1 CAG CONECT HOAC 1 OAC END HET 609 34 HETNAM 609 7-oxo-7H-benzimidazo[2,1-a]benz[de]isoquinoline-3-carbo HETNAM 2 609 xylic acid FORMUL 609 C19 H10 N2 O3 RESIDUE 60K 37 CONECT S 4 C1 N1 O1 O2 CONECT C1 3 S C2 C15 CONECT N1 3 S HN1 HN1A CONECT O1 1 S CONECT C2 3 C1 C3 H2 CONECT N2 3 N3 C4 HN2 CONECT O2 1 S CONECT C3 3 C2 C4 H3 CONECT N3 2 N2 C5 CONECT O3 1 C6 CONECT C4 3 N2 C3 C14 CONECT N4 3 C6 C7 HN4 CONECT O4 1 C11 CONECT C5 3 N3 C6 C13 CONECT O5 2 C11 HO5 CONECT C6 3 O3 N4 C5 CONECT C7 3 N4 C8 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 O4 O5 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 C5 C7 C12 CONECT C14 3 C4 C15 H14 CONECT C15 3 C1 C14 H15 CONECT HN4 1 N4 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO5 1 O5 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 END HET 60K 37 HETNAM 60K (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3 HETNAM 2 60K -dihydro-1H-indole-5-carboxylic acid FORMUL 60K C15 H12 N4 O5 S1 RESIDUE 610 51 CONECT C1 4 C2 C5 O8 H1 CONECT C2 4 C1 C3 O9 H2 CONECT C3 4 C2 O4 N7 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C6 H5 CONECT C6 3 C5 C10 H6 CONECT N7 3 C3 C11 C28 CONECT O8 2 C1 HO8 CONECT O9 2 C2 HO9 CONECT C10 3 C6 C13 H10 CONECT C11 3 N7 N12 H11 CONECT N12 2 C11 C29 CONECT C13 4 C10 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 C16 O25 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 O23 CONECT C18 3 C17 C19 O24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N22 CONECT C21 3 C16 C20 H21 CONECT N22 3 C20 O26 O27 CONECT O23 2 C17 HO23 CONECT O24 2 C18 HO24 CONECT O25 1 C15 CONECT O26 1 N22 CONECT O27 1 N22 CONECT C28 3 N7 C29 N33 CONECT C29 3 N12 C28 C30 CONECT C30 3 C29 N31 H30 CONECT N31 2 C30 C32 CONECT C32 3 N31 N33 H32 CONECT N33 2 C28 C32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H19 1 C19 CONECT H21 1 C21 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT H30 1 C30 CONECT H32 1 C32 END HET 610 51 HETNAM 610 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxol HETNAM 2 610 an-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide FORMUL 610 C19 H18 N6 O8 RESIDUE 611 50 CONECT C1 4 C2 C5 O8 H1 CONECT C2 4 C1 C3 O9 H2 CONECT C3 4 C2 O4 S7 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C6 H5 CONECT C6 3 C5 C10 H6 CONECT S7 2 C3 C11 CONECT O8 2 C1 HO8 CONECT O9 2 C2 HO9 CONECT C10 3 C6 C12 H10 CONECT C11 3 S7 C27 C31 CONECT C12 4 C10 N13 H12 H12A CONECT N13 3 C12 C14 HN13 CONECT C14 3 N13 C15 O24 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 O22 CONECT C17 3 C16 C18 O23 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N21 CONECT C20 3 C15 C19 H20 CONECT N21 3 C19 O25 O26 CONECT O22 2 C16 HO22 CONECT O23 2 C17 HO23 CONECT O24 1 C14 CONECT O25 1 N21 CONECT O26 1 N21 CONECT C27 3 C11 C28 H27 CONECT C28 3 C27 N29 H28 CONECT N29 2 C28 C30 CONECT C30 3 N29 C31 H30 CONECT C31 3 C11 C30 H31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 END HET 611 50 HETNAM 611 N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsul HETNAM 2 611 fanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-be HETNAM 3 611 nzamide FORMUL 611 C19 H19 N3 O8 S1 RESIDUE 612 48 CONECT C1 4 C2 C6 S H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT S 2 C1 C7 CONECT C7 3 S C12 N8 CONECT C12 3 C7 CF C11 CONECT CF 4 C12 CH CI HF CONECT CH 4 CF HH HHA HHB CONECT CI 4 CF HI HIA HIB CONECT C11 3 C12 O11 N10 CONECT O11 1 C11 CONECT N8 3 C7 C9 CA CONECT C9 3 N8 O9 N10 CONECT O9 1 C9 CONECT N10 3 C11 C9 HN10 CONECT CA 4 N8 OB HA HAA CONECT OB 2 CA CC CONECT CC 4 OB CD HC HCA CONECT CD 4 CC HD HDA HDB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HF 1 CF CONECT HH 1 CH CONECT HHA 1 CH CONECT HHB 1 CH CONECT HI 1 CI CONECT HIA 1 CI CONECT HIB 1 CI CONECT HN10 1 N10 CONECT HA 1 CA CONECT HAA 1 CA CONECT HC 1 CC CONECT HCA 1 CC CONECT HD 1 CD CONECT HDA 1 CD CONECT HDB 1 CD END HET 612 48 HETSYN 612 TNK-6123 HETNAM 612 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethy HETNAM 2 612 l)pyrimidine-2,4(1H,3H)-dione FORMUL 612 C16 H26 N2 O3 S1 RESIDUE 613 31 CONECT C1 3 C2 C6 H1 CONECT N1 3 C6 C7 C10 CONECT CL1 1 C3 CONECT C2 3 C1 C3 H2 CONECT N2 3 C8 C9 C11 CONECT C3 3 CL1 C2 C4 CONECT N3 2 C11 HN3 CONECT C4 3 C3 C5 H4 CONECT N4 3 C11 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 N1 C5 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 N2 C7 H8 H8A CONECT C9 4 N2 C10 H9 H9A CONECT C10 4 N1 C9 H10 H10A CONECT C11 3 N2 N3 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET 613 31 HETNAM 613 4-(4-chlorophenyl)piperazine-1-carboximidamide FORMUL 613 C11 H15 Cl1 N4 RESIDUE 614 63 CONECT N1 2 N2 C3 CONECT N2 3 N1 C4 C16 CONECT C3 3 N1 C6 N8 CONECT C4 3 N2 C5 O18 CONECT C5 3 C4 C6 C17 CONECT C6 3 C3 C5 C15 CONECT C7 3 N8 N9 C10 CONECT N8 3 C3 C7 HN8 CONECT N9 3 C7 N11 HN9 CONECT C10 3 C7 C12 H10 CONECT N11 2 N9 C12 CONECT C12 3 C10 N11 C32 CONECT N13 3 C20 C22 C23 CONECT N14 3 C24 C25 C29 CONECT C15 3 C6 C26 H15 CONECT C16 4 N2 C27 C28 H16 CONECT C17 3 C5 C19 H17 CONECT O18 1 C4 CONECT C19 3 C17 C20 C26 CONECT C20 4 N13 C19 H20 H20A CONECT O21 2 C30 C31 CONECT C22 4 N13 C25 H22 H22A CONECT C23 4 N13 C24 H23 H23A CONECT C24 4 N14 C23 H24 H24A CONECT C25 4 N14 C22 H25 H25A CONECT C26 3 C15 C19 H26 CONECT C27 4 C16 C30 H27 H27A CONECT C28 4 C16 C31 H28 H28A CONECT C29 4 N14 H29 H29A H29B CONECT C30 4 O21 C27 H30 H30A CONECT C31 4 O21 C28 H31 H31A CONECT C32 4 C12 H32 H32A H32B CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT HN9 1 N9 END HET 614 63 HETNAM 614 7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyra HETNAM 2 614 zol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin- HETNAM 3 614 1(2H)-one FORMUL 614 C23 H31 N7 O2 RESIDUE 615 60 CONECT C7 3 C8 O3 C6 CONECT C27 3 C28 C26 H27 CONECT C17 3 C16 C18 H17 CONECT C1 3 O1 C22 N3 CONECT C8 3 C7 C9 H8 CONECT N2 3 C3 O4 HN2 CONECT O2 1 C3 CONECT O1 1 C1 CONECT C3 3 N2 O2 C21 CONECT C28 3 C27 C20 H28 CONECT C26 3 C27 C25 H26 CONECT N1 2 C12 C14 CONECT C2 4 C4 C22 H2 H2A CONECT O3 2 C7 C10 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT C9 3 C8 C4 H9 CONECT C10 4 O3 C11 H10 H10A CONECT C11 3 C10 C13 C15 CONECT C12 3 N1 C13 C20 CONECT C13 3 C11 C12 H13 CONECT C14 3 N1 C15 C19 CONECT C15 3 C11 C14 C16 CONECT C16 3 C17 C15 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C28 C12 C24 CONECT C21 4 C3 C22 C23 H21 CONECT C22 4 C1 C2 C21 C23 CONECT C23 4 C21 C22 H23 H23A CONECT O4 2 N2 HO4 CONECT N3 3 C1 HN3 HN3A CONECT C24 3 C20 C25 H24 CONECT C25 3 C26 C24 H25 CONECT H27 1 C27 CONECT H17 1 C17 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HO4 1 O4 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H24 1 C24 CONECT H25 1 C25 END HET 615 60 HETNAM 615 (1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)metho HETNAM 2 615 xy]benzyl}cyclopropane-1,2-dicarboxamide FORMUL 615 C28 H25 N3 O4 RESIDUE 616 60 CONECT O5 1 C30 CONECT C30 3 O5 C7 H30C CONECT C7 4 C30 C27 C8 HC7 CONECT C27 4 C7 C17 C1 H27C CONECT C17 4 C27 H171 H172 H173 CONECT C1 4 C27 HC11 HC12 HC13 CONECT C8 4 C7 C29 N1 HC8 CONECT C29 4 C8 N2 C28 H29C CONECT N2 3 C29 S1 HN2 CONECT S1 4 N2 O2 O1 C3 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C3 4 S1 HC31 HC32 HC33 CONECT C28 4 C29 C26 H281 H282 CONECT C26 4 C28 N1 H261 H262 CONECT N1 3 C8 C26 C2 CONECT C2 3 N1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 4 C5 N49 HC61 HC62 CONECT N49 3 C6 C50 C48 CONECT C50 4 N49 C45 H501 H502 CONECT C45 4 C50 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 N49 C47 H481 H482 CONECT H30C 1 C30 CONECT HC7 1 C7 CONECT H27C 1 C27 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC8 1 C8 CONECT H29C 1 C29 CONECT HN2 1 N2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET 616 60 HETNAM 616 N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT HETNAM 2 616 -2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE FORMUL 616 C19 H33 N3 O4 S1 RESIDUE 617 33 CONECT C7 3 O2 O1 C5 CONECT C1 3 C2 C6 H1 CONECT C8 3 N1 O3 C9 CONECT O2 2 C7 HO2 CONECT O1 1 C7 CONECT C3 3 C2 C4 H3 CONECT N1 3 C8 C4 HN1 CONECT C2 3 C1 C3 H2 CONECT O3 1 C8 CONECT C4 3 C3 N1 C5 CONECT C5 3 C7 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C9 4 C8 O4 H91 H92 CONECT O4 2 C9 C10 CONECT C10 3 O4 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CL1 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT CL1 1 C13 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 END HET 617 33 HETSYN 617 2-(2-(4-CHLOROPHENOXY)ACETAMIDO)BENZOIC ACID HETNAM 617 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID FORMUL 617 C15 H12 Cl1 N1 O4 RESIDUE 618 67 CONECT O6 1 C5 CONECT C5 3 O6 C3 N7 CONECT C3 4 C5 N2 C4 H3 CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H11A H12 H13A CONECT C4 4 C3 H41 H42 H43 CONECT N7 3 C5 C8 HN7 CONECT C8 4 N7 C9 C14 H8 CONECT C9 3 C8 O15 N10 CONECT O15 1 C9 CONECT C14 3 C8 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 N10 S16 H11 CONECT N10 3 C9 C11 C18 CONECT S16 2 C11 C17 CONECT C17 4 S16 C19 C20 C18 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 H201 H202 H203 CONECT C18 4 N10 C17 C21 H18 CONECT C21 3 C18 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 3 N23 C25 N28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C29 N27 CONECT C29 4 C26 H291 H292 H293 CONECT N27 2 C26 N28 CONECT N28 3 C24 N27 C30 CONECT C30 3 N28 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H18 1 C18 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 618 67 HETNAM 618 (3R,6R,9AR)-2,2-DIMETHYL-6-[(N-METHYL-L-ALANYL)AMINO]-N HETNAM 2 618 -(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-5-OXO-2,3,5,6,9,9A HETNAM 3 618 -HEXAHYDRO[1,3]THIAZOLO[3,2-A]AZEPINE-3-CARBOXAMIDE FORMUL 618 C25 H32 N6 O3 S1 RESIDUE 619 67 CONECT F30 1 C29 CONECT C29 3 F30 C26 C28 CONECT C26 3 C29 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C24 H27 CONECT C24 3 C25 C27 C22 CONECT C22 3 C24 C21 C23 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C33 H23 CONECT C33 3 C23 O34 C31 CONECT O34 2 C33 HO34 CONECT C31 3 C33 O32 C20 CONECT O32 2 C31 HO32 CONECT C20 3 C21 C31 C18 CONECT C18 3 C20 O19 N17 CONECT O19 1 C18 CONECT N17 3 C18 C16 HN17 CONECT C16 4 N17 C15 H16 H16A CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C6 H14 CONECT C6 4 C14 C4 O13 H6 CONECT C4 4 C6 O5 C2 H4 CONECT O5 2 C4 HO5 CONECT C2 4 C4 O3 C1 H2 CONECT O3 2 C2 HO3 CONECT O13 2 C6 C1 CONECT C1 4 C2 O13 N10 H1 CONECT N10 3 C1 C9 C11 CONECT C9 3 N10 N8 H9 CONECT C11 3 N10 N40 C12 CONECT N40 2 C11 C39 CONECT C39 3 N40 N38 H39 CONECT N38 2 C39 C35 CONECT C35 3 N38 C12 N7 CONECT C12 3 C11 C35 N8 CONECT N8 2 C9 C12 CONECT N7 3 C35 C36 HN7 CONECT C36 4 N7 C37 H36 H36A CONECT C37 4 C36 H37 H37A H37B CONECT H26 1 C26 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HO34 1 O34 CONECT HO32 1 O32 CONECT HN17 1 N17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H39 1 C39 CONECT HN7 1 N7 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 END HET 619 67 HETNAM 619 N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylaminopurin-9-yl)-3,4- HETNAM 2 619 dihydroxy-oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2 HETNAM 3 619 ,3-dihydroxy-benzamide FORMUL 619 C27 H27 F1 N6 O6 RESIDUE 61E 58 CONECT C26 4 N3 H26 H26A H26B CONECT N3 3 C26 C25 C24 CONECT C25 4 N3 H25 H25A H25B CONECT C24 4 N3 C23 H24 H24A CONECT C23 4 C24 C22 H23 H23A CONECT C22 4 C23 O4 H22 H22A CONECT O4 2 C22 C20 CONECT C20 3 O4 C18 C19 CONECT C18 3 C20 C16 H18 CONECT C19 3 C20 O3 C17 CONECT O3 2 C19 HO3 CONECT C17 3 C19 C15 H17 CONECT C15 3 C17 C16 C13 CONECT C16 3 C18 C15 N2 CONECT N2 3 C16 C21 C14 CONECT C21 4 N2 H21 H21A H21B CONECT C14 3 N2 C1 C13 CONECT C1 3 C14 C2 H1 CONECT C13 3 C15 C14 C4 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 O2 C3 CONECT O2 1 C6 CONECT C3 3 C4 C6 C2 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 CL1 CONECT CL1 1 C8 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H18 1 C18 CONECT HO3 1 O3 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET 61E 58 HETNAM 61E 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydro HETNAM 2 61E xy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione FORMUL 61E C26 H24 Cl1 N3 O4 RESIDUE 61K 51 CONECT N1 3 CAL CAM HN1 CONECT S1 4 N6 OAD OAE CBA CONECT N2 2 CAL CAZ CONECT N3 3 CAO CAW HN3 CONECT N4 3 CBB CBD HN4 CONECT N5 2 N8 CBC CONECT N6 3 S1 HN6 HN6A CONECT N8 3 N5 CAX HN8 CONECT OAB 1 CAW CONECT OAC 1 CBB CONECT OAD 1 S1 CONECT OAE 1 S1 CONECT CAF 3 CAH CAX HAF CONECT CAG 3 CAI CAX HAG CONECT CAH 3 CAF CBA HAH CONECT CAI 3 CAG CBA HAI CONECT CAJ 3 CAK CAY HAJ CONECT CAK 3 CAJ CBD HAK CONECT CAL 3 N1 N2 HAL CONECT CAM 3 N1 CAZ HAM CONECT CAN 3 CAY CBE HAN CONECT CAO 4 N3 CAP HAO HAOA CONECT CAP 4 CAO CAZ HAP HAPA CONECT CAW 3 N3 OAB CAY CONECT CAX 3 N8 CAF CAG CONECT CAY 3 CAJ CAN CAW CONECT CAZ 3 N2 CAM CAP CONECT CBA 3 S1 CAH CAI CONECT CBB 3 N4 OAC CBC CONECT CBC 3 N5 CBB CBE CONECT CBD 3 N4 CAK CBE CONECT CBE 3 CAN CBC CBD CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN8 1 N8 CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HN1 1 N1 END HET 61K 51 HETNAM 61K (3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfam HETNAM 2 61K oylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carb HETNAM 3 61K oxamide FORMUL 61K C20 H19 N7 O4 S1 RESIDUE 61N 22 CONECT O20 2 C11 H1 CONECT C11 3 O20 O21 C6 CONECT O21 1 C11 CONECT C6 3 C11 C10 C9 CONECT C10 3 C6 C5 C1 CONECT C5 3 C10 C4 H2 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 H4 CONECT C2 3 C3 C1 H5 CONECT C1 3 C10 C2 C8 CONECT C8 3 C1 C7 H6 CONECT C7 3 C8 C9 H7 CONECT C9 3 C6 C7 H8 CONECT H1 1 O20 CONECT H2 1 C5 CONECT H3 1 C4 CONECT H4 1 O2 CONECT H5 1 C2 CONECT H6 1 C8 CONECT H7 1 C7 CONECT H8 1 C9 END HET 61N 22 HETSYN 61N 6-HYDROXY-1-NAPHTHOIC ACID HETNAM 61N 6-hydroxynaphthalene-1-carboxylic acid FORMUL 61N C11 H8 O3 RESIDUE 61X 47 CONECT C1 4 S1 H1 H1A H1B CONECT F1 1 C23 CONECT N1 2 C16 C17 CONECT O1 1 S1 CONECT S1 4 C1 O1 C2 O2 CONECT C2 3 S1 C3 C7 CONECT F2 1 C23 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT F3 1 C23 CONECT O3 2 C6 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 O3 C5 C7 CONECT C7 3 C2 C6 H7 CONECT C8 3 O3 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 3 C12 C15 C18 CONECT C15 3 C14 C16 H15 CONECT C16 3 N1 C15 H16 CONECT C17 3 N1 C18 C22 CONECT C18 3 C14 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 C23 CONECT C23 4 F1 F2 F3 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 61X 47 HETNAM 61X 4-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromet HETNAM 2 61X hyl)quinoline FORMUL 61X C23 H16 F3 N1 O3 S1 RESIDUE 621 48 CONECT CAT 3 OAV CAU NAS CONECT OAV 1 CAT CONECT CAU 4 CAT HAU HAUA HAUB CONECT NAS 3 CAT CAQ HNAS CONECT CAQ 4 NAS CAP HAQ HAQA CONECT CAP 3 CAQ OAR NAM CONECT OAR 1 CAP CONECT NAM 3 CAP CAK HNAM CONECT CAK 4 NAM CAJ CAN HAK CONECT CAJ 3 CAK OAL N CONECT OAL 1 CAJ CONECT CAN 4 CAK OAO HAN HANA CONECT OAO 2 CAN HOAO CONECT C 3 O CA CAC CONECT N 3 CAJ CA HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CAC 4 C OXT HAC HACA CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT OXT 2 CAC HXT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAUB 1 CAU CONECT HNAS 1 NAS CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAM 1 NAM CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HOAO 1 OAO CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HXT 1 OXT END HET 621 48 HETNAM 621 N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3- HETNAM 2 621 yl]-L-serinamide FORMUL 621 C14 H25 N3 O6 RESIDUE 623 47 CONECT C1 3 F1 C2 C6 CONECT F1 1 C1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 F3 C4 CONECT F3 1 C3 CONECT C4 3 C3 N5 O1 CONECT N5 3 C4 C6 HN5 CONECT C6 3 C1 N5 O2 CONECT C7 4 C2 H51 H52 H53 CONECT O1 2 C4 C11 CONECT O2 2 C6 C21 CONECT C21 3 O2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C27 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C23 N21 N22 CONECT N21 2 C27 H21 CONECT N22 3 C27 H221 H222 CONECT C11 3 O1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 N11 N12 CONECT N11 2 C17 HN11 CONECT N12 3 C17 H121 H122 CONECT HN5 1 N5 CONECT H51 1 C7 CONECT H52 1 C7 CONECT H53 1 C7 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H21 1 N21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 END HET 623 47 HETSYN 623 ZK-805623 HETNAM 623 3,3'-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-BIS HETNAM 2 623 (BENZENECARBOXIMIDAMIDE) FORMUL 623 C20 H18 F2 N5 O2 1+ RESIDUE 624 66 CONECT CX 3 CY CZ OX CONECT CY 4 CX N02 C06 HY CONECT CZ 3 CX N45 S48 CONECT OX 1 CX CONECT N02 3 CY C18 H02 CONECT C06 4 CY C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 C10 H09 CONECT C10 3 N09 N11 NP2 CONECT N11 3 C10 H111 H112 CONECT NP2 2 C10 HP2 CONECT C18 3 N02 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 N21 H201 H202 CONECT N21 3 C20 C22 C26 CONECT C22 3 N21 C23 O27 CONECT C23 3 C22 C24 N28 CONECT C24 3 C23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N21 N25 C33 CONECT O27 1 C22 CONECT N28 3 C23 C30 H28 CONECT C30 4 N28 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT C33 3 C26 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 CL1 CONECT C37 3 C36 C38 CL2 CONECT C38 3 C33 C37 H38 CONECT CL1 1 C36 CONECT CL2 1 C37 CONECT N45 2 CZ C46 CONECT C46 3 N45 C47 H46 CONECT C47 3 C46 S48 H47 CONECT S48 2 CZ C47 CONECT HY 1 CY CONECT H02 1 N02 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H09 1 N09 CONECT H111 1 N11 CONECT H112 1 N11 CONECT HP2 1 NP2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H24 1 C24 CONECT H28 1 N28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H46 1 C46 CONECT H47 1 C47 END HET 624 66 HETNAM 624 2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIM HETNAM 2 624 IDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-5-GUANIDIN HETNAM 3 624 OPENTAN-2-YL)ACETAMIDE FORMUL 624 C24 H28 Cl2 N8 O3 S1 RESIDUE 625 55 CONECT C1 2 N1 C23 CONECT N1 1 C1 CONECT O1 2 C17 C26 CONECT CL1 1 C18 CONECT C2 3 C3 C5 H2 CONECT N2 2 C21 C22 CONECT C3 3 C2 C10 H3 CONECT N3 3 C19 C20 C24 CONECT C4 3 C13 C14 H4 CONECT N4 3 C22 HN4 HN4A CONECT C5 3 C2 C16 H5 CONECT C6 3 C8 C15 H6 CONECT C7 3 C9 C15 H7 CONECT C8 3 C6 C17 H8 CONECT C9 3 C7 C17 H9 CONECT C10 3 C3 C18 H10 CONECT C11 3 C12 C19 H11 CONECT C12 3 C11 C20 H12 CONECT C13 3 C4 C21 H13 CONECT C14 3 C4 C22 H14 CONECT C15 3 C6 C7 C19 CONECT C16 3 C5 C18 C20 CONECT C17 3 O1 C8 C9 CONECT C18 3 CL1 C10 C16 CONECT C19 3 N3 C11 C15 CONECT C20 3 N3 C12 C16 CONECT C21 3 N2 C13 C24 CONECT C22 3 N2 N4 C14 CONECT C23 4 C1 C25 H23 H23A CONECT C24 4 N3 C21 H24 H24A CONECT C25 4 C23 C26 H25 H25A CONECT C26 4 O1 C25 H26 H26A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 END HET 625 55 HETNAM 625 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl HETNAM 2 625 )-1H-pyrrol-2-yl}phenoxy)butanenitrile FORMUL 625 C26 H23 Cl1 N4 O1 RESIDUE 626 56 CONECT C1 3 O2 N3 C32 CONECT O2 1 C1 CONECT N3 3 C1 C17 C18 CONECT N4 3 N6 C15 H4 CONECT C5 3 N6 N7 C16 CONECT N6 2 N4 C5 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 C9 O10 CONECT C9 3 C8 C11 C14 CONECT O10 1 C8 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C26 H12 CONECT C13 3 C14 C26 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 N4 C16 C18 CONECT C16 3 C5 C15 C17 CONECT C17 3 N3 C16 H17 CONECT C18 3 N3 C15 H18 CONECT N19 3 C20 C24 C26 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 C25 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 N19 C23 H241 H242 CONECT C25 4 N22 H251 H252 H253 CONECT C26 3 C12 C13 N19 CONECT C27 3 C28 S29 H27 CONECT C28 3 C27 C30 H28 CONECT S29 2 C27 C31 CONECT C30 3 C28 C31 H30 CONECT C31 3 S29 C30 C32 CONECT C32 4 C1 C31 H321 H322 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H4 1 N4 CONECT H7 1 N7 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 626 56 HETNAM 626 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-D HETNAM 2 626 IHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE FORMUL 626 C23 H24 N6 O2 S1 RESIDUE 627 61 CONECT N1 3 C15 C16 C25 CONECT N2 2 N4 C13 CONECT C3 3 N4 N5 C14 CONECT N4 2 N2 C3 CONECT N5 2 C3 C6 CONECT C6 3 N5 C7 O8 CONECT C7 3 C6 C9 C12 CONECT O8 1 C6 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C24 H10 CONECT C11 3 C12 C24 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 N2 C14 C16 CONECT C14 3 C3 C13 C15 CONECT C15 3 N1 C14 H15 CONECT C16 3 N1 C13 H16 CONECT N17 3 C18 C22 C24 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 C23 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 N17 C21 H221 H222 CONECT C23 4 N20 H231 H232 H233 CONECT C24 3 C10 C11 N17 CONECT C25 3 N1 O26 C20 CONECT O26 1 C25 CONECT C27 3 C28 C29 C20 CONECT C28 3 C27 C31 H28 CONECT C29 3 C27 C33 H29 CONECT C31 3 C28 C35 H31 CONECT C33 3 C29 C35 H33 CONECT C20 4 C25 C27 O34 H20 CONECT C35 3 C31 C33 H35 CONECT C36 4 O34 H361 H362 H363 CONECT O34 2 C20 C36 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET 627 61 HETNAM 627 N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C] HETNAM 2 627 PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAM HETNAM 3 627 IDE FORMUL 627 C26 H26 N6 O3 RESIDUE 628 44 CONECT C1 3 C2 C6 C23 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 C10 CONECT C4 3 N3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 N3 C11 H10 CONECT C11 3 C10 N12 N35 CONECT N12 2 C4 C11 CONECT S1 4 C14 O34 N1 O1 CONECT C14 3 S1 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N35 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C23 3 C1 C24 O33 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 CL2 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 CL1 CONECT O33 1 C23 CONECT O34 1 S1 CONECT N35 3 C11 C17 H35 CONECT CL2 1 C25 CONECT CL1 1 C29 CONECT N1 3 S1 HN11 HN12 CONECT O1 1 S1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H35 1 N35 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 628 44 HETSYN 628 PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE HETNAM 628 4-{[6-(2,6-DICHLOROBENZOYL)IMIDAZO[1,2-A]PYRIDIN-2-YL]A HETNAM 2 628 MINO}BENZENESULFONAMIDE FORMUL 628 C20 H14 Cl2 N4 O3 S1 RESIDUE 629 54 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C12 3 C7 C11 O13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C14 CONECT C14 4 C9 C15 H141 H142 CONECT C15 4 C14 C17 N16 H15 CONECT C17 3 C15 N19 O18 CONECT N19 3 C17 C20 H19 CONECT C20 4 N19 C21 C6 H20 CONECT C21 3 C20 O23 O22 CONECT O23 2 C21 H23 CONECT O18 1 C17 CONECT N16 3 C15 H161 H162 CONECT O22 1 C21 CONECT C6 4 C20 N5 C1 H6 CONECT N5 3 C6 C4 O28 CONECT C4 4 N5 C3 H41 H42 CONECT C3 4 C4 C2 O32 H3 CONECT C2 4 C3 C1 O29 C30 CONECT C1 4 C6 C2 O64 H1 CONECT O28 2 N5 H28 CONECT O32 2 C3 H32 CONECT O29 2 C2 H29 CONECT C30 4 C2 O31 H301 H302 CONECT O31 2 C30 H31 CONECT O64 2 C1 H64 CONECT O13 2 C12 H13 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H23 1 O23 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H6 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H28 1 O28 CONECT H32 1 O32 CONECT H29 1 O29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 CONECT H64 1 O64 CONECT H13 1 O13 END HET 629 54 HETSYN 629 SB-239629 HETNAM 629 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5- HETNAM 2 629 TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC AC HETNAM 3 629 ID FORMUL 629 C17 H25 N3 O9 RESIDUE 62A 60 CONECT CX 3 CY CZ OX CONECT CY 4 CX N1 C2 HY CONECT CZ 3 CX N27 S30 CONECT OX 1 CX CONECT N1 3 CY C9 HN1 CONECT C2 4 CY C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 N7 N8 CONECT N7 3 C6 HN71 HN72 CONECT N8 2 C6 HN8 CONECT C9 3 N1 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 N12 H111 H112 CONECT N12 3 C11 C13 C17 CONECT C13 3 N12 N14 C19 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 N18 CONECT C17 3 N12 C16 O26 CONECT N18 3 C16 H181 H182 CONECT C19 3 C13 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H24 CONECT C25 4 C23 H251 H252 H253 CONECT O26 1 C17 CONECT N27 2 CZ C28 CONECT C28 3 N27 C29 H28 CONECT C29 3 C28 S30 H29 CONECT S30 2 CZ C29 CONECT HY 1 CY CONECT HN1 1 N1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H15 1 C15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 END HET 62A 60 HETNAM 62A 2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUAN HETNAM 2 62A IDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE FORMUL 62A C22 H26 N8 O3 S1 RESIDUE 62D 33 CONECT N1 3 C4 C3 HN1 CONECT N3 2 C4 C6 CONECT C4 3 N1 N3 N2 CONECT C5 4 N2 H5 H5A H5B CONECT C6 3 N3 C7 C3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C1 C9 CONECT C10 3 N4 N5 N6 CONECT C1 3 C8 C2 N6 CONECT C2 3 C1 C3 H2 CONECT C3 3 N1 C6 C2 CONECT N2 3 C4 C5 HN2 CONECT C9 3 C8 O1 N4 CONECT O1 1 C9 CONECT N4 3 C10 C9 HN4 CONECT N5 3 C10 C11 HN5 CONECT C11 4 N5 C12 H11 H11A CONECT N6 2 C10 C1 CONECT C12 4 C11 H12 H12A H12B CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H7 1 C7 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET 62D 33 HETNAM 62D 6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4 HETNAM 2 62D ,5-g]quinazolin-8-one FORMUL 62D C12 H14 N6 O1 RESIDUE 62K 49 CONECT N1 2 N2 CAY CONECT S1 4 N3 OAF OAG CAW CONECT N2 3 N1 CAU HN2 CONECT N3 3 S1 HN3 HN3A CONECT N5 3 CAX CAZ HN5 CONECT CAA 4 CBB HAA HAAA HAAB CONECT CAB 4 CBB HAB HABA HABB CONECT OAD 1 CAT CONECT OAE 1 CAX CONECT OAF 1 S1 CONECT OAG 1 S1 CONECT CAH 3 CAJ CAU HAH CONECT CAI 3 CAK CAU HAI CONECT CAJ 3 CAH CAW HAJ CONECT CAK 3 CAI CAW HAK CONECT CAL 3 CAM CAV HAL CONECT CAM 3 CAL CAZ HAM CONECT CAN 3 CAV CBA HAN CONECT CAO 4 OAS CBB HAO HAOA CONECT OAS 2 CAO CAT CONECT CAT 3 OAD OAS CAV CONECT CAU 3 N2 CAH CAI CONECT CAV 3 CAL CAN CAT CONECT CAW 3 S1 CAJ CAK CONECT CAX 3 N5 OAE CAY CONECT CAY 3 N1 CAX CBA CONECT CAZ 3 N5 CAM CBA CONECT CBA 3 CAN CAY CAZ CONECT CBB 4 CAA CAB CAO HBB CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN5 1 N5 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HBB 1 CBB END HET 62K 49 HETNAM 62K 2-methylpropyl (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydra HETNAM 2 62K zinylidene]-2,3-dihydro-1H-indole-5-carboxylate FORMUL 62K C19 H20 N4 O5 S1 RESIDUE 62N 44 CONECT C1 4 N1 C2 O5 H1 CONECT F1 1 C15 CONECT N1 3 C1 C7 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT F2 1 C15 CONECT N2 3 C7 C8 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT F3 1 C15 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 N2 O7 CONECT O7 1 C7 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 F1 F2 F3 C12 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 62N 44 HETNAM 62N N-{[4-(trifluoromethyl)benzoyl]carbamoyl}-beta-D-glucop HETNAM 2 62N yranosylamine FORMUL 62N C15 H17 F3 N2 O7 RESIDUE 62P 30 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 S8 N4 CONECT S8 4 C3 O19 O18 C9 CONECT O19 1 S8 CONECT O18 1 S8 CONECT C9 3 S8 O13 C10 CONECT O13 2 C9 C12 CONECT C12 3 O13 C17 C11 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 CL21 C14 CONECT CL21 1 C15 CONECT C14 3 C15 C11 H14 CONECT C11 3 C12 C14 C10 CONECT C10 3 C9 C11 C20 CONECT C20 4 C10 H201 H202 H203 CONECT N4 2 C3 N5 CONECT N5 3 N4 C6 HN5 CONECT C6 3 N5 O7 C1 CONECT O7 1 C6 CONECT C1 3 C2 C6 H1 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN5 1 N5 CONECT H1 1 C1 END HET 62P 30 HETNAM 62P 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDA HETNAM 2 62P ZIN-3(2H)-ONE FORMUL 62P C13 H9 Cl1 N2 O4 S1 RESIDUE 62U 87 CONECT CAA 4 OAX HAA HAAA HAAB CONECT CAB 4 OAY HAB HABA HABB CONECT CAC 4 OAZ HAC HACA HACB CONECT CAD 4 CBD HAD HADA HADB CONECT CAE 4 CBE HAE HAEA HAEB CONECT CAF 4 CBN HAF HAFA HAFB CONECT CAG 4 CBO HAG HAGA HAGB CONECT NAH 3 CBC HNAH HNAA CONECT OAI 1 CBC CONECT OAJ 1 CBF CONECT OAK 1 CBL CONECT OAL 1 CBM CONECT OAM 2 CBQ HOAM CONECT CAN 3 CAO CAP HAN CONECT CAO 3 CAN CBD HAO CONECT CAP 3 CAN CBP HAP CONECT CAQ 3 CBE CBO HAQ CONECT CAR 3 CAS CAT HAR CONECT CAS 3 CAR OBB HAS CONECT CAT 3 CAR CBG HAT CONECT CAU 4 CBH CBN HAU HAUA CONECT CAV 4 CBN CBR HAV HAVA CONECT NAW 3 CBF CBI HNAW CONECT OAX 2 CAA CBJ CONECT OAY 2 CAB CBP CONECT OAZ 2 CAC CBR CONECT OBA 2 CBC CBS CONECT OBB 2 CAS CBG CONECT CBC 3 NAH OAI OBA CONECT CBD 3 CAD CAO CBF CONECT CBE 3 CAE CAQ CBS CONECT CBF 3 OAJ NAW CBD CONECT CBG 3 CAT OBB CBK CONECT CBH 3 CAU CBJ CBL CONECT CBI 3 NAW CBK CBL CONECT CBJ 3 OAX CBH CBM CONECT CBK 3 CBG CBI CBM CONECT CBL 3 OAK CBH CBI CONECT CBM 3 OAL CBJ CBK CONECT CBN 4 CAF CAU CAV HBN CONECT CBO 4 CAG CAQ CBQ HBO CONECT CBP 4 CAP OAY CBS HBP CONECT CBQ 4 OAM CBO CBR HBQ CONECT CBR 4 CAV OAZ CBQ HBR CONECT CBS 4 OBA CBE CBP HBS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HBO 1 CBO CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HNAH 1 NAH CONECT HNAA 1 NAH CONECT HOAM 1 OAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HNAW 1 NAW CONECT HBN 1 CBN CONECT HBP 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS END HET 62U 87 HETNAM 62U (8S,9R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14,19- HETNAM 2 62U trimethoxy-16-methyl-4,10,12-trimethylidene-3,20,22-tri HETNAM 3 62U oxo-2-azabicyclo[16.3.1]docosa-1(21),18-dien-9-yl carba HETNAM 4 62U mate FORMUL 62U C33 H42 N2 O10 RESIDUE 631 63 CONECT C01 4 O02 H1 H2 H3 CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C35 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C06 H5 CONECT C06 3 C05 N07 C34 CONECT N07 3 C06 C08 H6 CONECT C08 3 N07 O09 C10 CONECT O09 1 C08 CONECT C10 4 C08 C11 C12 C34 CONECT C11 4 C10 C12 H7 H8 CONECT C12 4 C10 C11 C13 H9 CONECT C13 3 C12 C14 C33 CONECT C14 3 C13 C15 H10 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 C32 CONECT C17 3 C16 C18 N30 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 C29 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 C23 H15 CONECT C23 3 C22 C24 C28 CONECT C24 4 C23 N25 H16 H17 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H19 H20 H21 CONECT C27 4 N25 H22 H23 H24 CONECT C28 3 C23 C29 H25 CONECT C29 3 C20 C28 H26 CONECT N30 3 C17 N31 H27 CONECT N31 2 N30 C32 CONECT C32 3 C16 N31 C33 CONECT C33 3 C13 C32 H28 CONECT C34 3 C06 C10 C35 CONECT C35 3 C03 C34 H29 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 N07 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 N30 CONECT H28 1 C33 CONECT H29 1 C35 END HET 631 63 HETNAM 631 (1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}et HETNAM 2 631 henyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1, HETNAM 3 631 3'-indol]-2'(1'H)-one FORMUL 631 C29 H28 N4 O2 RESIDUE 632 64 CONECT CX 3 CY CZ OX CONECT CY 4 CX N5 C6 HY CONECT CZ 3 CX N33 S36 CONECT OX 1 CX CONECT N5 3 CY C13 HN5 CONECT C6 4 CY C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 N11 N12 CONECT N11 3 C10 H111 H112 CONECT N12 2 C10 H12 CONECT C13 3 N5 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 N28 H151 H152 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C19 N23 H221 H222 CONECT N23 3 C22 C24 H23 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 N26 N28 S31 CONECT N28 3 C15 C27 C29 CONECT C29 3 C24 N28 O30 CONECT O30 1 C29 CONECT S31 2 C27 C32 CONECT C32 4 S31 H321 H322 H323 CONECT N33 2 CZ C34 CONECT C34 3 N33 C35 H34 CONECT C35 3 C34 S36 H35 CONECT S36 2 CZ C35 CONECT HY 1 CY CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 N23 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 END HET 632 64 HETNAM 632 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1- HETNAM 2 632 YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETA HETNAM 3 632 MIDE FORMUL 632 C23 H28 N8 O3 S2 RESIDUE 635 79 CONECT C1 4 C2 H1 H1A H1B CONECT F1 1 C15 CONECT N1 3 C6 C7 C19 CONECT O1 2 C2 C4 CONECT C2 4 C1 O1 C3 H2 CONECT N2 3 C10 C11 HN2 CONECT O2 1 C4 CONECT C3 4 C2 H3 H3A H3B CONECT N3 3 C28 C29 C32 CONECT O3 1 C19 CONECT C4 3 O1 O2 C5 CONECT O4 2 C23 C26 CONECT C5 3 C4 C6 C10 CONECT O5 2 C30 C31 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 C17 C18 CONECT C9 3 C8 C10 C12 CONECT C10 3 N2 C5 C9 CONECT C11 3 N2 C12 C16 CONECT C12 3 C9 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 F1 C14 C16 CONECT C16 3 C11 C15 H16 CONECT C17 4 C8 H17 H17A H17B CONECT C18 4 C8 H18 H18A H18B CONECT C19 3 N1 O3 C20 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 O4 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 4 O4 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 N3 C27 H28 H28A CONECT C29 4 N3 C30 H29 H29A CONECT C30 4 O5 C29 H30 H30A CONECT C31 4 O5 C32 H31 H31A CONECT C32 4 N3 C31 H32 H32A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 END HET 635 79 HETNAM 635 1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin- HETNAM 2 635 4-ylpropoxy)phenyl]carbonyl}-1,2,3,6-tetrahydroazepino[ HETNAM 3 635 4,5-b]indole-5-carboxylate FORMUL 635 C32 H38 F1 N3 O5 RESIDUE 636 36 CONECT OX1 2 CX0 H1 CONECT CX0 3 OX1 OX2 CX1 CONECT OX2 1 CX0 CONECT CX1 3 CX0 CX6 CX2 CONECT CX6 3 CX1 CX5 H2 CONECT CX5 3 CX6 CX4 H3 CONECT CX4 3 CX5 CX3 H4 CONECT CX3 3 CX4 C3 CX2 CONECT C3 4 CX3 H5 H6 H7 CONECT CX2 3 CX1 CX3 N1 CONECT N1 3 CX2 CY1 H8 CONECT CY1 3 N1 CY2 CY6 CONECT CY2 3 CY1 CY0 CY3 CONECT CY0 3 CY2 OY1 OY2 CONECT OY1 1 CY0 CONECT OY2 2 CY0 H9 CONECT CY6 3 CY1 CY5 H10 CONECT CY5 3 CY6 C5 CY4 CONECT C5 4 CY5 H11 H12 H13 CONECT CY4 3 CY5 CY3 H14 CONECT CY3 3 CY2 CY4 H15 CONECT H1 1 OX1 CONECT H2 1 CX6 CONECT H3 1 CX5 CONECT H4 1 CX4 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 N1 CONECT H9 1 OY2 CONECT H10 1 CY6 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 CY4 CONECT H15 1 CY3 END HET 636 36 HETNAM 636 2-[(2-carboxy-5-methylphenyl)amino]-3-methylbenzoic aci HETNAM 2 636 d FORMUL 636 C16 H15 N1 O4 RESIDUE 637 62 CONECT C1 4 C2 N10 O13 H1 CONECT C2 4 C1 O3 C4 H2 CONECT O3 2 C2 HO3 CONECT C4 4 C2 O5 C6 H4 CONECT O5 2 C4 HO5 CONECT C6 4 C4 O13 C14 H6 CONECT C7 4 C35 H7 H7A H7B CONECT N8 2 C9 C12 CONECT C9 3 N8 N10 H9 CONECT N10 3 C1 C9 C11 CONECT C11 3 N10 C12 N40 CONECT C12 3 N8 C11 C35 CONECT O13 2 C1 C6 CONECT C14 3 C6 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C31 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C24 CONECT C23 3 C22 C33 H23 CONECT C24 3 C22 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C29 H26 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C26 C28 F30 CONECT F30 1 C29 CONECT C31 3 C20 O32 C33 CONECT O32 2 C31 HO32 CONECT C33 3 C23 C31 O34 CONECT O34 2 C33 HO34 CONECT C35 3 C7 C12 N38 CONECT N38 2 C35 C39 CONECT C39 3 N38 N40 H39 CONECT N40 2 C11 C39 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO32 1 O32 CONECT HO34 1 O34 CONECT H39 1 C39 END HET 637 62 HETNAM 637 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin- HETNAM 2 637 9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-di HETNAM 3 637 hydroxy-benzamide FORMUL 637 C26 H24 F1 N5 O6 RESIDUE 638 92 CONECT C1 3 N2 N7 O1 CONECT C2 4 C20 N2 H21A H22 CONECT C3 4 C4 C31 N2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C61 N7 H6 CONECT C7 4 C70 N7 H71A H72 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C22 N26 O26 CONECT C27 3 N26 N27 S29 CONECT C28 3 C29 N27 H28 CONECT C29 3 C28 S29 H29 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C75 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 C73 C76 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C70 C74 H75 CONECT C76 3 C72 N76 O76 CONECT C77 3 N76 N77 S79 CONECT C78 3 C79 N77 H78 CONECT C79 3 C78 S79 H79 CONECT N2 3 C1 C2 C3 CONECT N7 3 C1 C6 C7 CONECT N26 3 C26 C27 HN6 CONECT N27 2 C27 C28 CONECT N76 3 C76 C77 HN7 CONECT N77 2 C77 C78 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O26 1 C26 CONECT O76 1 C76 CONECT S29 2 C27 C29 CONECT S79 2 C77 C79 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H78 1 C78 CONECT H79 1 C79 CONECT HN6 1 N26 CONECT HN7 1 N76 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 638 92 HETSYN 638 XV638 HETNAM 638 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6- HETNAM 2 638 DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE- HETNAM 3 638 1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE] FORMUL 638 C41 H38 N6 O5 S2 RESIDUE 63C 62 CONECT C2 4 C3 C5 C9 H2 CONECT C3 4 C2 C7 C8 H3 CONECT N4 3 C8 C9 C1 CONECT C5 3 C2 N12 O20 CONECT N6 3 C10 C11 C19 CONECT C7 3 C3 N14 O21 CONECT C8 4 C3 N4 H81C H82C CONECT C9 4 C2 N4 H91C H92C CONECT C10 3 N6 C22 O23 CONECT C11 3 N6 C13 C24 CONECT N12 3 C5 C15 H12 CONECT C13 3 C11 C16 H13 CONECT N14 3 C7 C28 H14 CONECT C15 3 N12 C16 C25 CONECT C16 3 C13 C15 F30 CONECT C19 3 N6 C26 H19 CONECT O20 1 C5 CONECT O21 1 C7 CONECT C22 3 C10 C27 H22 CONECT O23 1 C10 CONECT C24 3 C11 C25 H24 CONECT C25 3 C15 C24 H25 CONECT C26 3 C19 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 N14 C33 C34 CONECT F30 1 C16 CONECT C31 3 C35 C36 CL CONECT C33 3 C28 C36 H33 CONECT C34 3 C28 C35 H34 CONECT C35 3 C31 C34 H35 CONECT C36 3 C31 C33 H36 CONECT C1 4 N4 C40 H11C H12C CONECT CL 1 C31 CONECT C40 3 C1 O41 N42 CONECT O41 1 C40 CONECT N42 3 C40 C43 H42 CONECT C43 4 N42 H50 H51 H52 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H12 1 N12 CONECT H19 1 C19 CONECT H14 1 N14 CONECT H22 1 C22 CONECT H13 1 C13 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H42 1 N42 CONECT H50 1 C43 CONECT H51 1 C43 CONECT H52 1 C43 END HET 63C 62 HETNAM 63C (3R,4R)-1-METHYLCARBAMOYLMETHYL-PYRROLIDINE-3,4-DICARBO HETNAM 2 63C XYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-( HETNAM 3 63C 2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} FORMUL 63C C26 H25 Cl1 F1 N5 O4 RESIDUE 63F 73 CONECT C1 3 C3 C11 H1 CONECT C2 3 C4 C11 H2 CONECT C3 3 C1 C12 H3 CONECT C4 3 C2 C12 H4 CONECT C5 3 C7 C13 H5 CONECT C6 3 C8 C13 H6 CONECT C7 3 C5 C14 H7 CONECT C8 3 C6 C14 H8 CONECT C9 3 C10 C15 H9 CONECT C10 3 C9 C16 H10 CONECT C11 3 C1 C2 C26 CONECT C12 3 C3 C4 O39 CONECT C13 3 C5 C6 O40 CONECT C14 3 C7 C8 S47 CONECT C15 3 C9 C17 N29 CONECT C16 3 C10 N30 N31 CONECT C17 3 C15 N33 O35 CONECT C18 3 C24 N34 O36 CONECT C19 4 C20 C25 H19 H19A CONECT C20 4 C19 C25 H20 H20A CONECT C21 4 C22 N31 H21 H21A CONECT C22 4 C21 N32 H22 H22A CONECT C23 4 C24 N31 H23 H23A CONECT C24 4 C18 C23 N32 H24 CONECT C25 4 C19 C20 N33 H25 CONECT C26 4 C11 N34 H26 H26A CONECT C27 4 O39 F41 F42 F43 CONECT C28 4 O40 F44 F45 F46 CONECT N29 2 C15 N30 CONECT N30 2 C16 N29 CONECT N31 3 C16 C21 C23 CONECT N32 3 C22 C24 S47 CONECT N33 3 C17 C25 HN33 CONECT N34 3 C18 C26 HN34 CONECT O35 1 C17 CONECT O36 1 C18 CONECT O37 1 S47 CONECT O38 1 S47 CONECT O39 2 C12 C27 CONECT O40 2 C13 C28 CONECT F41 1 C27 CONECT F42 1 C27 CONECT F43 1 C27 CONECT F44 1 C28 CONECT F45 1 C28 CONECT F46 1 C28 CONECT S47 4 C14 N32 O37 O38 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN33 1 N33 CONECT HN34 1 N34 END HET 63F 73 HETNAM 63F N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]ca HETNAM 2 63F rbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}pipera HETNAM 3 63F zin-1-yl]pyridazine-3-carboxamide FORMUL 63F C28 H26 F6 N6 O6 S1 RESIDUE 63G 45 CONECT O3P 2 P HO3P CONECT C1' 4 C2' N9 O4' H1' CONECT C10 4 C11 N2 O10 H10 CONECT C11 4 C10 C12 H111 H211 CONECT C12 4 C11 N1 H112 H212 CONECT C2 3 N1 N2 N3 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4 3 C5 N3 N9 CONECT C4' 4 C3' C5' O4' H4' CONECT C5 3 C4 C6 N7 CONECT C5' 4 C4' O5' H5' H5'' CONECT C6 3 C5 N1 O6 CONECT C8 3 N7 N9 H8 CONECT N1 3 C12 C2 C6 CONECT N2 3 C10 C2 HN2 CONECT N3 2 C2 C4 CONECT N7 2 C5 C8 CONECT N9 3 C1' C4 C8 CONECT O10 2 C10 H010 CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT O5' 2 C5' P CONECT O6 1 C6 CONECT P 4 O3P O1P O2P O5' CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H010 1 O10 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H112 1 C12 CONECT H212 1 C12 CONECT HN2 1 N2 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H8 1 C8 CONECT HO3P 1 O3P CONECT HO1P 1 O1P CONECT HO3' 1 O3' END HET 63G 45 HETNAM 63G (6S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuran HETNAM 2 63G osyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin- HETNAM 3 63G 10(3H)-one FORMUL 63G C13 H18 N5 O8 P1 RESIDUE 63H 45 CONECT O3P 2 P HO3P CONECT C1' 4 C2' N9 O4' H1' CONECT C10 4 C11 N2 O10 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 N1 H12 H12A CONECT C2 3 N1 N2 N3 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' C4' O3' H3' CONECT C4 3 C5 N3 N9 CONECT C4' 4 C3' C5' O4' H4' CONECT C5 3 C4 C6 N7 CONECT C5' 4 C4' O5' H5' H5'' CONECT C6 3 C5 N1 O6 CONECT C8 3 N7 N9 H8 CONECT N1 3 C12 C2 C6 CONECT N2 3 C10 C2 HN2 CONECT N3 2 C2 C4 CONECT N7 2 C5 C8 CONECT N9 3 C1' C4 C8 CONECT O10 2 C10 HO10 CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT O5' 2 C5' P CONECT O6 1 C6 CONECT P 4 O3P O1P O2P O5' CONECT H1' 1 C1' CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN2 1 N2 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H8 1 C8 CONECT HO3P 1 O3P CONECT HO1P 1 O1P CONECT HO3' 1 O3' END HET 63H 45 HETNAM 63H (6R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuran HETNAM 2 63H osyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin- HETNAM 3 63H 10(3H)-one FORMUL 63H C13 H18 N5 O8 P1 RESIDUE 640 51 CONECT OAD 2 CAU HAD CONECT CAU 3 OAD OAG CAH CONECT OAG 1 CAU CONECT CAH 3 CAU CAI HAH CONECT CAI 3 CAH CAV HAI CONECT CAV 3 CAI OAE NAS CONECT OAE 1 CAV CONECT NAS 3 CAV NAT HAS CONECT NAT 3 NAS CAW HAT CONECT CAW 3 NAT OAF CBA CONECT OAF 1 CAW CONECT CBA 3 CAW CAP CAZ CONECT CAP 3 CBA NAR HAP CONECT NAR 2 CAP CAJ CONECT CAJ 3 NAR CAM HAJ CONECT CAM 3 CAJ CAZ HAM CONECT CAZ 3 CBA CAM CAQ CONECT CAQ 4 CAZ CAX HAQ1 HAQ2 CONECT CAX 3 CAQ CAK CAL CONECT CAK 3 CAX CAN HAK CONECT CAN 3 CAK CAY HAN CONECT CAY 3 CAN CBB CAO CONECT CBB 4 CAY CAB CAC CAA CONECT CAB 4 CBB HAB1 HAB2 HAB3 CONECT CAC 4 CBB HAC1 HAC2 HAC3 CONECT CAA 4 CBB HAA1 HAA2 HAA3 CONECT CAO 3 CAY CAL HAO CONECT CAL 3 CAX CAO HAL CONECT HAD 1 OAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAS 1 NAS CONECT HAT 1 NAT CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 640 51 HETNAM 640 (2E)-4-{N'-[4-(4-tert-Butyl-benzyl)-pyridine-3-carbonyl HETNAM 2 640 ]-hydrazino}-4-oxo-but-2-enoic acid FORMUL 640 C21 H23 N3 O4 RESIDUE 641 43 CONECT C1 4 C2 C6 H4 H1 CONECT C2 4 C1 C3 H2 H5 CONECT C3 4 C2 C4 N11 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C8 N11 O15 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 C15 HN13 CONECT O14 1 C12 CONECT O15 1 C7 CONECT C15 3 N13 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 CL2 C18 CONECT CL2 1 C19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 CL1 CONECT C16 3 C15 C17 H16 CONECT CL1 1 C17 CONECT HN13 1 N13 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C2 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 END HET 641 43 HETNAM 641 (3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDI HETNAM 2 641 NE-3-CARBOXAMIDE FORMUL 641 C17 H20 Cl2 N2 O2 RESIDUE 642 59 CONECT C1 4 C2 C3 C4 H1 CONECT C2 4 C1 C3 C5 C7 CONECT C3 4 C1 C2 H3 H3A CONECT C4 3 C1 O1 O2 CONECT O1 1 C4 CONECT O2 2 C4 HO2 CONECT C5 3 C2 N1 O3 CONECT N1 3 C5 C6 HN1 CONECT O3 1 C5 CONECT C6 4 N1 C7 C8 H6 CONECT C7 4 C2 C6 H7 H7A CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O4 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O4 2 C11 C14 CONECT C14 4 O4 C15 H14 H14A CONECT C15 3 C14 C17 C19 CONECT N2 2 C16 C18 CONECT C16 3 N2 C17 C24 CONECT C17 3 C15 C16 H17 CONECT C18 3 N2 C19 C23 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C16 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET 642 59 HETNAM 642 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]p HETNAM 2 642 henyl}-5-azaspiro[2.4]heptane-1-carboxylic acid FORMUL 642 C29 H24 N2 O4 RESIDUE 643 63 CONECT C4 3 C6 C1 H4 CONECT C5 3 C6 C9 C11 CONECT C6 3 C4 C5 C7 CONECT C7 3 C6 C3 N8 CONECT C10 4 N8 H10 H10A H10B CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 C18 C38 CONECT C21 3 C22 C26 C27 CONECT C22 3 C21 C23 CL32 CONECT C26 3 C21 C25 CL37 CONECT C28 3 C27 C29 C36 CONECT C1 3 C4 C2 H1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C7 C2 H3 CONECT N8 3 C7 C10 C9 CONECT C9 3 C5 N8 H9 CONECT C11 3 C5 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 HO13 CONECT C14 3 C15 C19 H14 CONECT C16 3 C15 C17 C2 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 O20 CONECT O20 2 C19 C36 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 C26 N24 H25 CONECT C27 3 C21 C28 N31 CONECT C29 3 C28 O30 C33 CONECT O30 2 C29 N31 CONECT N31 2 C27 O30 CONECT CL32 1 C22 CONECT C33 4 C29 C34 C35 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 4 C33 H35 H35A H35B CONECT C36 4 C28 O20 H36 H36A CONECT CL37 1 C26 CONECT C38 4 C17 H38 H38A H38B CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H15 1 C15 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT HO13 1 O13 END HET 643 63 HETSYN 643 6-{4-[3-(3,5-Dichloro-pyridin-4-yl)-5-isopropyl-isoxazo HETSYN 2 643 l-4-ylmethoxy]-2-methyl-phenyl}-1-methyl-1H-indole-3-ca HETSYN 3 643 rboxylic acid HETNAM 643 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)is HETNAM 2 643 oxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole HETNAM 3 643 -3-carboxylic acid FORMUL 643 C29 H25 Cl2 N3 O4 RESIDUE 644 45 CONECT O05 1 C21 CONECT C21 3 O05 O06 C15 CONECT O06 2 C21 H1 CONECT C15 3 C21 C16 C14 CONECT C16 3 C15 C17 H2 CONECT C17 3 C16 C18 H3 CONECT C18 3 C17 C19 H4 CONECT C19 3 C18 C14 H5 CONECT C14 3 C15 C19 N02 CONECT N02 3 C14 C10 H6 CONECT C10 3 N02 C09 C11 CONECT C09 3 C10 C20 C08 CONECT C20 3 C09 O04 O03 CONECT O04 2 C20 H7 CONECT O03 1 C20 CONECT C11 3 C10 C12 H8 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C08 H10 CONECT C08 3 C09 C13 N01 CONECT N01 3 C08 C03 H11 CONECT C03 3 N01 C04 C02 CONECT C04 3 C03 C05 H12 CONECT C05 3 C04 C06 H13 CONECT C06 3 C05 C07 H14 CONECT C07 3 C06 C02 H15 CONECT C02 3 C03 C07 C01 CONECT C01 3 C02 O02 O01 CONECT O02 1 C01 CONECT O01 2 C01 H16 CONECT H1 1 O06 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 N02 CONECT H7 1 O04 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 N01 CONECT H12 1 C04 CONECT H13 1 C05 CONECT H14 1 C06 CONECT H15 1 C07 CONECT H16 1 O01 END HET 644 45 HETNAM 644 2,6-bis[(2-carboxyphenyl)amino]benzoic acid FORMUL 644 C21 H16 N2 O6 RESIDUE 645 50 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 N2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 O2 C4 CONECT O2 1 C3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 CL1 C6 CONECT CL1 1 C5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 S1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT S1 4 C7 O3 O4 C10 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C10 4 S1 H101 H102 H103 CONECT C11 3 C2 N1 C16 CONECT N1 2 C11 N2 CONECT N2 3 C1 N1 C12 CONECT C12 4 N2 C13 C14 C15 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 C12 H151 H152 H153 CONECT C16 3 C11 C17 C21 CONECT C17 3 C16 CL2 C18 CONECT CL2 1 C17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 CL3 C20 CONECT CL3 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET 645 50 HETNAM 645 [1-TERT-BUTYL-3-(2,4-DICHLOROPHENYL)-5-HYDROXY-1H-PYRAZ HETNAM 2 645 OL-4-YL][2-CHLORO-4-(METHYLSULFONYL)PHENYL]METHANONE FORMUL 645 C21 H19 Cl3 N2 O4 S1 RESIDUE 646 56 CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAB 4 CAV HAB HABA HABB CONECT CAC 4 NBE HAC HACA HACB CONECT OAD 1 SBF CONECT OAE 1 SBF CONECT CLF 1 CAW CONECT CLG 1 CAX CONECT CAH 3 CAI NAQ HAH CONECT CAI 3 CAH CAY HAI CONECT CAJ 3 CAW CAZ HAJ CONECT CAK 3 CAX CAZ HAK CONECT CAL 3 CAY CBA HAL CONECT CAM 4 CAO NAS HAM HAMA CONECT CAN 4 CAP NAS HAN HANA CONECT CAO 4 CAM NBD HAO HAOA CONECT CAP 4 CAN NBD HAP HAPA CONECT NAQ 2 CAH CBA CONECT NAR 2 CAU NBE CONECT NAS 3 CAM CAN HNAS CONECT NAT 3 CBB SBF HNAT CONECT CAU 3 CAA NAR CBB CONECT CAV 3 CAB CBB NBE CONECT CAW 3 CLF CAJ CBC CONECT CAX 3 CLG CAK CBC CONECT CAY 3 CAI CAL CAZ CONECT CAZ 3 CAJ CAK CAY CONECT CBA 3 CAL NAQ NBD CONECT CBB 3 NAT CAU CAV CONECT CBC 3 CAW CAX SBF CONECT NBD 3 CAO CAP CBA CONECT NBE 3 CAC NAR CAV CONECT SBF 4 OAD OAE NAT CBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAS 1 NAS CONECT HNAT 1 NAT END HET 646 56 HETNAM 646 2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5- HETNAM 2 646 trimethyl-1H-pyrazol-4-yl)benzenesulfonamide FORMUL 646 C21 H24 Cl2 N6 O2 S1 RESIDUE 647 45 CONECT C1 3 C3 C6 H1 CONECT C3 3 C1 N5 H2 CONECT N5 2 C3 C14 CONECT C6 3 C1 C13 H3 CONECT N8 3 C10 C14 H4 CONECT C10 3 N8 C12 H5 CONECT C12 3 C10 C13 C15 CONECT C13 3 C6 C12 C14 CONECT C14 3 N5 N8 C13 CONECT C15 4 C12 C18 H6 H7 CONECT C18 3 C15 C19 C25 CONECT C19 3 C18 N21 H8 CONECT N21 2 C19 C22 CONECT C22 3 N21 C23 N27 CONECT C23 3 C22 C25 H9 CONECT C25 3 C18 C23 H10 CONECT N27 3 C22 C29 H11 CONECT C29 4 N27 C32 H12 H13 CONECT C32 3 C29 C33 C40 CONECT C33 3 C32 C35 H14 CONECT C35 3 C33 C37 H15 CONECT C37 3 C35 C38 C42 CONECT C38 3 C37 C40 H16 CONECT C40 3 C32 C38 H17 CONECT C42 4 C37 F43 F44 F45 CONECT F43 1 C42 CONECT F44 1 C42 CONECT F45 1 C42 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 N8 CONECT H5 1 C10 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C19 CONECT H9 1 C23 CONECT H10 1 C25 CONECT H11 1 N27 CONECT H12 1 C29 CONECT H13 1 C29 CONECT H14 1 C33 CONECT H15 1 C35 CONECT H16 1 C38 CONECT H17 1 C40 END HET 647 45 HETNAM 647 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluoro HETNAM 2 647 methyl)benzyl]pyridin-2-amine FORMUL 647 C21 H17 F3 N4 RESIDUE 64D 38 CONECT C13 3 C14 C10 H13 CONECT C17 3 C16 C10 H17 CONECT C14 3 C13 C15 H14 CONECT C16 3 C17 C15 H16 CONECT C10 3 C13 C17 S9 CONECT C15 3 C14 C16 CL1 CONECT C19 3 N1 O20 O22 CONECT C4 4 C2 C6 H41C H42C CONECT C5 4 C3 C6 H51C H52C CONECT C2 4 C4 N1 H21C H22C CONECT C3 4 C5 N1 H31C H32C CONECT C6 4 C4 C5 C7 H6 CONECT C7 4 C6 N8 H71C H72C CONECT N1 3 C19 C2 C3 CONECT N8 3 C7 S9 H8 CONECT O20 1 C19 CONECT O11 1 S9 CONECT O12 1 S9 CONECT S9 4 C10 N8 O11 O12 CONECT CL1 1 C15 CONECT O22 2 C19 H22 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H6 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H8 1 N8 CONECT H22 1 O22 END HET 64D 38 HETNAM 64D 4-({[(4-chlorophenyl)sulfonyl]amino}methyl)piperidine-1 HETNAM 2 64D -carboxylic acid FORMUL 64D C13 H17 Cl1 N2 O4 S1 RESIDUE 64I 24 CONECT F15 1 C8 CONECT C8 3 F15 C10 C7 CONECT C10 3 C8 F14 C12 CONECT F14 1 C10 CONECT C12 3 C10 O13 C11 CONECT O13 2 C12 H1 CONECT C11 3 C12 F17 C9 CONECT F17 1 C11 CONECT C9 3 C11 F16 C7 CONECT F16 1 C9 CONECT C7 3 C8 C9 C2 CONECT C2 3 C7 C4 C1 CONECT C4 3 C2 F22 C6 CONECT F22 1 C4 CONECT C1 3 C2 F18 C3 CONECT F18 1 C1 CONECT C3 3 C1 F19 C5 CONECT F19 1 C3 CONECT C5 3 C3 O20 C6 CONECT O20 2 C5 H2 CONECT C6 3 C4 C5 F21 CONECT F21 1 C6 CONECT H1 1 O13 CONECT H2 1 O20 END HET 64I 24 HETNAM 64I 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol FORMUL 64I C12 H2 F8 O2 RESIDUE 64M 49 CONECT C1 3 C2 C5 O14 CONECT C2 3 C1 N4 H1 CONECT N4 2 C2 C13 CONECT C5 3 C1 C12 H2 CONECT N7 3 C9 C13 H3 CONECT C9 3 N7 C11 H4 CONECT C11 3 C9 C12 C15 CONECT C12 3 C5 C11 C13 CONECT C13 3 N4 N7 C12 CONECT O14 2 C1 C27 CONECT C15 4 C11 C18 H5 H6 CONECT C18 3 C15 C19 C25 CONECT C19 3 C18 N21 H7 CONECT N21 2 C19 C22 CONECT C22 3 N21 C23 N31 CONECT C23 3 C22 C25 H8 CONECT C25 3 C18 C23 H9 CONECT C27 4 O14 H10 H11 H12 CONECT N31 3 C22 C33 H13 CONECT C33 4 N31 C36 H14 H15 CONECT C36 3 C33 C37 C44 CONECT C37 3 C36 C39 H16 CONECT C39 3 C37 C41 H17 CONECT C41 3 C39 C42 C46 CONECT C42 3 C41 C44 H18 CONECT C44 3 C36 C42 H19 CONECT C46 4 C41 F47 F48 F49 CONECT F47 1 C46 CONECT F48 1 C46 CONECT F49 1 C46 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 N7 CONECT H4 1 C9 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C19 CONECT H8 1 C23 CONECT H9 1 C25 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 N31 CONECT H14 1 C33 CONECT H15 1 C33 CONECT H16 1 C37 CONECT H17 1 C39 CONECT H18 1 C42 CONECT H19 1 C44 END HET 64M 49 HETNAM 64M 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[ HETNAM 2 64M 4-(trifluoromethyl)benzyl]pyridin-2-amine FORMUL 64M C22 H19 F3 N4 O1 RESIDUE 64P 40 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 1 P CONECT OP1 2 P H1P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5M C6 N5 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C6 4 N1 C5 H6 H6A CONECT N5 3 C5 HN5 HN5A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT OP3 2 P H3P CONECT H1P 1 OP1 CONECT H3P 1 OP3 END HET 64P 40 HETNAM 64P 5-aminothymidine 5'-(dihydrogen phosphate) FORMUL 64P C10 H18 N3 O8 P1 RESIDUE 64T 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5M O5 C6 CONECT C5M 4 C5 H71 H72 H73 CONECT O5 2 C5 HO5 CONECT C6 4 N1 C5 H61 H62 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP3 1 OP3 END HET 64T 39 HETNAM 64T 5-HYDROXY-THYMIDINE-5'-MONOPHOSPHATE FORMUL 64T C10 H17 N2 O9 P1 RESIDUE 64U 57 CONECT C11 4 C12 C18 C1 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C16 H13 H13A CONECT C16 4 C13 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C11 C17 H18 H18A CONECT N 3 C15 HN HNA CONECT C15 4 N C1 C14 H15 CONECT C1 4 C11 C15 H1 H1A CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C5 C4 CONECT C5 4 N1 C7 C2 H5 CONECT C7 3 C5 O22 N23 CONECT O22 1 C7 CONECT C2 4 C5 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL21 CONECT C30 3 C25 C29 H30 CONECT CL21 1 C29 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN 1 N CONECT HNA 1 N CONECT H15 1 C15 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 64U 57 HETSYN 64U (2S)-1-((2R)-2-amino-3-cyclohexyl-propanoyl)-N-((3-chlo HETSYN 2 64U rophenyl)methyl)pyrrolidine-2-carboxamide HETNAM 64U 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide FORMUL 64U C21 H30 Cl1 N3 O2 RESIDUE 651 42 CONECT OAA 2 CAU HOAA CONECT CAB 3 CAC CAD HAB CONECT CAC 3 CAB CAE HAC CONECT CAD 3 CAB CAF HAD CONECT CAE 3 CAC CAP HAE CONECT CAF 3 CAD CAP HAF CONECT CAG 3 CAI CAQ HAG CONECT CAH 3 CAJ CAQ HAH CONECT CAI 3 CAG CAR HAI CONECT CAJ 3 CAH CAR HAJ CONECT CAK 4 CAM CAS HAK HAKA CONECT CAL 4 CAN CAS HAL HALA CONECT CAM 4 CAK NAT HAM HAMA CONECT CAN 4 CAL NAT HAN HANA CONECT CAO 4 NAT CAU HAO HAOA CONECT CAP 3 CAE CAF CAQ CONECT CAQ 3 CAG CAH CAP CONECT CAR 3 CAI CAJ CAU CONECT CAS 4 CAK CAL CAU HAS CONECT NAT 3 CAM CAN CAO CONECT CAU 4 OAA CAO CAR CAS CONECT HOAA 1 OAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAS 1 CAS END HET 651 42 HETNAM 651 (3R)-3-biphenyl-4-yl-1-azabicyclo[2.2.2]octan-3-ol FORMUL 651 C19 H21 N1 O1 RESIDUE 652 64 CONECT C25 4 S1 H1 H2 H3 CONECT S1 4 C25 O2 O3 C24 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C24 3 S1 C26 C23 CONECT C26 3 C24 C20 H4 CONECT C23 3 C24 C22 H5 CONECT C22 3 C23 C21 H6 CONECT C21 3 C22 C20 H7 CONECT C20 3 C26 C21 C19 CONECT C19 3 C20 C28 C18 CONECT C28 3 C19 C27 H8 CONECT C27 3 C28 C16 H9 CONECT C18 3 C19 C17 H10 CONECT C17 3 C18 C16 H11 CONECT C16 3 C27 C17 N2 CONECT N2 3 C16 C15 C10 CONECT C15 3 N2 C11 H12 CONECT C11 3 C15 C12 N1 CONECT C12 4 C11 C13 C14 O1 CONECT C13 4 C12 H13 H14 H15 CONECT C14 4 C12 H16 H17 H18 CONECT O1 2 C12 H19 CONECT N1 2 C11 C10 CONECT C10 3 N2 N1 C7 CONECT C7 4 C10 C8 C9 C6 CONECT C8 4 C7 H20 H21 H22 CONECT C9 4 C7 H23 H24 H25 CONECT C6 3 C7 C4 C5 CONECT C4 3 C6 C3 H26 CONECT C3 3 C4 C2 H27 CONECT C2 3 C3 C1 H28 CONECT C1 3 C2 C5 H29 CONECT C5 3 C6 C1 CL1 CONECT CL1 1 C5 CONECT H1 1 C25 CONECT H2 1 C25 CONECT H3 1 C25 CONECT H4 1 C26 CONECT H5 1 C23 CONECT H6 1 C22 CONECT H7 1 C21 CONECT H8 1 C28 CONECT H9 1 C27 CONECT H10 1 C18 CONECT H11 1 C17 CONECT H12 1 C15 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 O1 CONECT H20 1 C8 CONECT H21 1 C8 CONECT H22 1 C8 CONECT H23 1 C9 CONECT H24 1 C9 CONECT H25 1 C9 CONECT H26 1 C4 CONECT H27 1 C3 CONECT H28 1 C2 CONECT H29 1 C1 END HET 652 64 HETNAM 652 2-{2-[2-(2-chlorophenyl)propan-2-yl]-1-[3'-(methylsulfo HETNAM 2 652 nyl)biphenyl-4-yl]-1H-imidazol-4-yl}propan-2-ol FORMUL 652 C28 H29 Cl1 N2 O3 S1 RESIDUE 653 50 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CV' C4' CONECT CV' 4 C3' CW' H31A H31B CONECT CW' 4 CV' NX' H32A H32B CONECT NX' 4 CW' H33A H33B H33C CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H31A 1 CV' CONECT H31B 1 CV' CONECT H32A 1 CW' CONECT H32B 1 CW' CONECT H33A 1 NX' CONECT H33B 1 NX' CONECT H33C 1 NX' CONECT HC4' 1 C4' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 653 50 HETSYN 653 CRA_23653 HETNAM 653 5-(2-AMINOETHYL)-3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMID HETNAM 2 653 AZOL-2-YL}-1,1'-BIPHENYL-2-OLATE FORMUL 653 C22 H22 N5 O1 1+ RESIDUE 654 32 CONECT S1T 2 C2T C5T CONECT C2T 3 S1T C3T C1I CONECT C3T 3 C2T C4T H3TC CONECT C4T 3 C3T C5T H4TC CONECT C5T 3 S1T C4T H5TC CONECT C1I 3 C2T N2I C3I CONECT N2I 2 C1I C5I CONECT C3I 3 C1I N4I H3IC CONECT N4I 3 C3I C5I C1 CONECT C5I 3 N2I N4I H5IC CONECT C1 4 N4I C2 HC11 HC12 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C7 HC4 CONECT C5 3 C2 C6 HC5 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C4 C6 C8 CONECT C8 4 C7 HC81 HC82 HC83 CONECT H3TC 1 C3T CONECT H4TC 1 C4T CONECT H5TC 1 C5T CONECT H3IC 1 C3I CONECT H5IC 1 C5I CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 END HET 654 32 HETNAM 654 4-(2-THIENYL)-1-(4-METHYLBENZYL)-1H-IMIDAZOLE FORMUL 654 C15 H14 N2 S1 RESIDUE 655 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C2B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 4 C2B C5B H1A H1B CONECT C2B 4 O5' C1B C3B H2A CONECT C3B 4 C2B C4B H3A H3B CONECT C4B 4 C3B C5B H4A H4B CONECT C5B 4 C1B C4B H5A H5B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H1A 1 C1B CONECT H1B 1 C1B CONECT H2A 1 C2B CONECT H3A 1 C3B CONECT H3B 1 C3B CONECT H4A 1 C4B CONECT H4B 1 C4B CONECT H5A 1 C5B CONECT H5B 1 C5B END HET 655 45 HETSYN 655 CRA_10655 HETNAM 655 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYC HETNAM 2 655 LOPENTYLOXY)BENZENOLATE FORMUL 655 C19 H20 N4 O2 RESIDUE 656 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT O5' 2 C5' C10 CONECT C10 4 O5' C20 H10A H10B CONECT C20 4 C10 C30 C40 H20 CONECT C30 4 C20 H30A H30B H30C CONECT C40 4 C20 H40A H40B H40C CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H20 1 C20 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H30C 1 C30 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H40C 1 C40 END HET 656 44 HETSYN 656 CRA_10656 HETNAM 656 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-ISOB HETNAM 2 656 UTOXYBENZENOLATE FORMUL 656 C18 H20 N4 O2 RESIDUE 659 63 CONECT C1 4 C2 O5 C8 H1 CONECT C2 4 C1 C3 F6 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 O5 N29 H4 CONECT O5 2 C1 C4 CONECT F6 1 C2 CONECT O7 2 C3 HO7 CONECT C8 3 C1 C28 H8 CONECT C9 3 C10 C14 O22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C24 CONECT C14 3 C9 C13 O21 CONECT C15 3 C11 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 F23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C14 HO21 CONECT O22 2 C9 HO22 CONECT F23 1 C18 CONECT C24 3 C13 N25 O26 CONECT N25 3 C24 C27 HN25 CONECT O26 1 C24 CONECT C27 4 N25 C28 H27 H27A CONECT C28 3 C8 C27 H28 CONECT N29 3 C4 C31 C33 CONECT N30 2 C31 C32 CONECT C31 3 N29 N30 H31 CONECT C32 3 N30 C33 C37 CONECT C33 3 N29 C32 N34 CONECT N34 2 C33 C35 CONECT C35 3 N34 N36 H35 CONECT N36 2 C35 C37 CONECT C37 3 C32 N36 N38 CONECT N38 3 C37 C39 HN38 CONECT C39 4 N38 H39 H39A H39B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT HN25 1 N25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H35 1 C35 CONECT HN38 1 N38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 END HET 659 63 HETNAM 659 N-[(E)-3-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-[6-(methyl HETNAM 2 659 amino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluoroph HETNAM 3 659 enyl)-2,3-dihydroxy-benzamide FORMUL 659 C26 H24 F2 N6 O5 RESIDUE 65B 43 CONECT C1 3 O17 C2 C6 CONECT O17 2 C1 C13 CONECT C2 3 C1 C2' C3 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C4' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C6' CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C13 3 O17 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N5 N16 CONECT N5 3 C11 C21 HN5 CONECT N16 2 C11 C15 CONECT C15 3 N16 N18 C14 CONECT N18 3 C15 H181 H182 CONECT C14 3 C13 C15 BR CONECT C21 3 N5 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 2 C24 N27 CONECT N27 1 C27 CONECT C4' 2 C4 N4' CONECT N4' 1 C4' CONECT BR 1 C14 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HN5 1 N5 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 END HET 65B 43 HETSYN 65B Etravine; Etravirine HETNAM 65B 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4 HETNAM 2 65B -YL}OXY)-3,5-DIMETHYLBENZONITRILE FORMUL 65B C20 H15 Br1 N6 O1 RESIDUE 662 72 CONECT N1 3 C2 C4 C9 CONECT C2 4 N1 C3 O10 H2 CONECT C3 4 C2 C8 O11 H3 CONECT C4 3 N1 C5 N19 CONECT C5 3 C4 N6 C18 CONECT N6 2 C5 C9 CONECT C7 3 C13 C16 C17 CONECT C8 4 C3 C14 C15 H8 CONECT C9 3 N1 N6 H9 CONECT O10 2 C2 C15 CONECT O11 2 C3 HO11 CONECT C12 3 C13 O20 C23 CONECT C13 3 C7 C12 O33 CONECT C14 4 C8 H14 H14A H14B CONECT C15 4 C8 O10 C26 H15 CONECT C16 3 C7 C21 H16 CONECT C17 3 C7 O27 N28 CONECT C18 3 C5 N22 N32 CONECT N19 2 C4 C24 CONECT O20 2 C12 HO20 CONECT C21 3 C16 C23 C25 CONECT N22 2 C18 C24 CONECT C23 3 C12 C21 H23 CONECT C24 3 N19 N22 H24 CONECT C25 3 C21 C30 C31 CONECT C26 3 C15 C29 H26 CONECT O27 1 C17 CONECT N28 3 C17 C38 HN28 CONECT C29 3 C26 C38 H29 CONECT C30 3 C25 C36 H30 CONECT C31 3 C25 C35 H31 CONECT N32 3 C18 C39 HN32 CONECT O33 2 C13 HO33 CONECT C34 3 C35 C36 F37 CONECT C35 3 C31 C34 H35 CONECT C36 3 C30 C34 H36 CONECT F37 1 C34 CONECT C38 4 N28 C29 H38 H38A CONECT C39 4 N32 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 H41 H41A H41B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO11 1 O11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO20 1 O20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN32 1 N32 CONECT HO33 1 O33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 END HET 662 72 HETNAM 662 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R HETNAM 2 662 )-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxola HETNAM 3 662 n-2-yl]prop-2-enyl]benzamide FORMUL 662 C29 H31 F1 N6 O5 RESIDUE 663 53 CONECT C34 4 N33 H341 H342 H343 CONECT N33 3 C34 C32 C29 CONECT C32 3 N33 C31 H32 CONECT C31 3 C32 N30 H31 CONECT N30 2 C31 C29 CONECT C29 3 N33 N30 C28 CONECT C28 4 C29 C25 H281 H282 CONECT C25 3 C28 C26 C24 CONECT C26 3 C25 CL3 C22 CONECT CL3 1 C26 CONECT C24 3 C25 S23 H24 CONECT S23 2 C24 C22 CONECT C22 3 C26 S23 C20 CONECT C20 3 C22 O21 N19 CONECT O21 1 C20 CONECT N19 3 C20 C12 HN19 CONECT C12 3 N19 C13 C11 CONECT C13 3 C12 O17 C14 CONECT O17 2 C13 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C9 CONECT C9 3 C11 O10 N7 CONECT O10 1 C9 CONECT N7 3 C9 C1 HN7 CONECT C1 3 N7 C6 N2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 CL1 C3 CONECT CL1 1 C4 CONECT C3 3 C4 N2 H3 CONECT N2 2 C1 C3 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H24 1 C24 CONECT HN19 1 N19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 END HET 663 53 HETNAM 663 3-CHLORO-N-(4-CHLORO-2-{[(5-CHLOROPYRIDIN-2-YL)AMINO]CA HETNAM 2 663 RBONYL}-6-METHOXYPHENYL)-4-[(1-METHYL-1H-IMIDAZOL-2-YL) HETNAM 3 663 METHYL]THIOPHENE-2-CARBOXAMIDE FORMUL 663 C23 H18 Cl3 N5 O3 S1 RESIDUE 664 62 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N7 CONECT C6 3 N1 C5 H6 CONECT N3 2 C2 C4 CONECT N7 3 C2 C8 H7 CONECT C4 3 N3 C5 C26 CONECT C5 3 C6 C4 H5 CONECT C26 3 C4 N27 C28 CONECT C8 3 N7 C9 C13 CONECT C10 3 C9 C11 H10 CONECT C9 3 C8 C10 O14 CONECT C11 3 C10 C12 HA CONECT C13 3 C8 C12 H13 CONECT C12 3 C11 C13 N15 CONECT O14 2 C9 C22 CONECT N15 3 C12 C16 C20 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C19 C21 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 N15 C19 H201 H202 CONECT C21 4 N18 H211 H212 H213 CONECT C22 4 O14 F23 F24 F25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT N27 3 C26 C30 C36 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 C34 CONECT C30 3 N27 C29 C31 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 3 C29 N33 O35 CONECT O35 1 C34 CONECT C36 4 N27 H361 H362 H363 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H10 1 C10 CONECT HA 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H28 1 C28 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 END HET 664 62 HETNAM 664 1-METHYL-2-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUORO HETNAM 2 664 METHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO HETNAM 3 664 -4H-PYRROLO[3,2-C]PYRIDIN-4-ONE FORMUL 664 C24 H26 F3 N7 O2 RESIDUE 665 43 CONECT C1 4 C2 C6 H8 H1 CONECT C2 4 C1 C3 H2 H10 CONECT C3 4 C2 C4 N11 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H4 H5 CONECT C6 4 C1 C5 H7 H6 CONECT C7 3 C8 N11 O15 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 C22 HN13 CONECT O14 1 C12 CONECT O15 1 C7 CONECT BR1 1 C18 CONECT C17 3 C18 C22 H17 CONECT C18 3 BR1 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 N13 C17 C21 CONECT H8 1 C1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H10 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H7 1 C6 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN13 1 N13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 665 43 HETNAM 665 (3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3- HETNAM 2 665 CARBOXAMIDE FORMUL 665 C17 H21 Br1 N2 O2 RESIDUE 666 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 I54 CONECT C6 3 C1 C5 H6 CONECT C11 4 C3 C12 H111 H112 CONECT C12 3 C11 C15 C19 CONECT C15 3 C12 C16 N26 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C12 C18 O45 CONECT N26 3 C15 C27 H26 CONECT C27 3 N26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 C37 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT C37 3 C30 N38 C42 CONECT N38 2 C37 N39 CONECT N39 3 N38 C40 H39 CONECT C40 3 N39 C41 O46 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C37 C41 C47 H42 CONECT O45 1 C19 CONECT O46 1 C40 CONECT C47 4 C42 H471 H472 H473 CONECT I54 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H26 1 N26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H39 1 N39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET 666 54 HETSYN 666 (5R)-6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AM HETSYN 2 666 INO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE HETNAM 666 6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}P HETNAM 2 666 HENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE FORMUL 666 C24 H24 I1 N3 O2 RESIDUE 667 36 CONECT S1 4 O1 O2 O3 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 C1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 O3 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 C10 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 O5 O4 CONECT C10 4 C7 C14 H101 H102 CONECT C11 4 C8 C12 H111 H112 CONECT O5 1 C9 CONECT O4 2 C5 C9 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C10 C13 H141 H142 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET 667 36 HETNAM 667 6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA[C][1]BENZOPYRA HETNAM 2 667 N-3-O-SULFAMATE FORMUL 667 C14 H15 N1 O5 S1 RESIDUE 669 51 CONECT O01 2 C02 H01 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 C10 C27 CONECT C10 3 N09 C11 C28 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C27 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O15 C25 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 CL9 C20 CONECT CL9 1 C18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 CL4 CONECT CL4 1 C23 CONECT C25 3 C14 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N09 C12 C26 CONECT C28 3 C10 O29 O30 CONECT O29 2 C28 H29 CONECT O30 1 C28 CONECT H01 1 O01 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 O29 END HET 669 51 HETNAM 669 1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE HETNAM 2 669 -2-CARBOXYLIC ACID FORMUL 669 C22 H21 Cl2 N1 O5 RESIDUE 66B 63 CONECT O25 1 C24 CONECT C24 3 O25 O26 C23 CONECT O26 2 C24 H1 CONECT C23 4 C24 C22 H2 H3 CONECT C22 4 C23 C21 H4 H5 CONECT C21 4 C22 C20 H6 H7 CONECT C20 4 C21 C19 H8 H9 CONECT C19 3 C20 O27 C18 CONECT O27 1 C19 CONECT C18 4 C19 C17 H10 H11 CONECT C17 3 C18 C16 H12 CONECT C16 3 C17 C15 H14 CONECT C15 4 C16 C14 H16 H17 CONECT C14 4 C15 C13 H18 H19 CONECT C13 3 C14 C12 H20 CONECT C12 3 C13 C11 H21 CONECT C11 4 C12 C10 H22 H23 CONECT C10 3 C11 C9 H24 CONECT C9 3 C10 C8 H25 CONECT C8 4 C9 C7 H26 H27 CONECT C7 3 C8 C6 H28 CONECT C6 3 C7 C5 H29 CONECT C5 4 C6 C4 H30 H31 CONECT C4 3 C5 C3 H32 CONECT C3 3 C4 C2 H33 CONECT C2 4 C3 C1 H34 H35 CONECT C1 4 C2 H36 H37 H38 CONECT H1 1 O26 CONECT H2 1 C23 CONECT H3 1 C23 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C17 CONECT H14 1 C16 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C13 CONECT H21 1 C12 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C10 CONECT H25 1 C9 CONECT H26 1 C8 CONECT H27 1 C8 CONECT H28 1 C7 CONECT H29 1 C6 CONECT H30 1 C5 CONECT H31 1 C5 CONECT H32 1 C4 CONECT H33 1 C3 CONECT H34 1 C2 CONECT H35 1 C2 CONECT H36 1 C1 CONECT H37 1 C1 CONECT H38 1 C1 END HET 66B 63 HETNAM 66B (8E,12Z,15Z,18Z,21Z)-6-oxotetracosa-8,12,15,18,21-penta HETNAM 2 66B enoic acid FORMUL 66B C24 H36 O3 RESIDUE 66G 24 CONECT C 3 N1 CA O21 CONECT N 3 CA C78 HN CONECT C1 3 S10 CA1 OXT CONECT N1 2 C CA1 CONECT CA 4 C N C80 HA CONECT S10 2 C1 HS10 CONECT O21 2 C C83 CONECT O26 1 C83 CONECT C78 4 N C79 H78 H78A CONECT C79 4 C78 C80 H79 H79A CONECT C80 4 CA C79 H80 H80A CONECT C83 3 O21 O26 CA1 CONECT CA1 3 C1 N1 C83 CONECT OXT 2 C1 HXT CONECT HN 1 N CONECT HA 1 CA CONECT HS10 1 S10 CONECT H78 1 C78 CONECT H78A 1 C78 CONECT H79 1 C79 CONECT H79A 1 C79 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT HXT 1 OXT END HET 66G 24 HETNAM 66G (4Z)-4-[hydroxy(sulfanyl)methylidene]-2-[(2S)-pyrrolidi HETNAM 2 66G n-2-yl]-1,3-oxazol-5(4H)-one FORMUL 66G C8 H10 N2 O3 S1 RESIDUE 66T 67 CONECT C 4 C1 H HA HB CONECT N 3 C2 C3 C6 CONECT O 1 C12 CONECT C1 4 C N1 C2 H1 CONECT N1 3 C1 C4 HN1 CONECT O1 2 C22 C24 CONECT C2 4 N C1 H2 H2A CONECT N2 3 C12 C13 HN2 CONECT O2 2 C20 C25 CONECT C3 4 N C4 H3 H3A CONECT N3 2 N4 C15 CONECT C4 4 N1 C3 C5 H4 CONECT N4 3 N3 C13 HN4 CONECT C5 4 C4 H5 H5A H5B CONECT C6 3 N C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 O N2 C9 CONECT C13 3 N2 N4 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 N3 C14 C16 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 O2 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 O1 C21 C23 CONECT C23 3 C18 C22 H23 CONECT C24 4 O1 H24 H24A H24B CONECT C25 4 O2 H25 H25A H25B CONECT H1 1 C1 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET 66T 67 HETNAM 66T N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4- HETNAM 2 66T [(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide FORMUL 66T C26 H33 N5 O3 RESIDUE 670 34 CONECT NAA 2 NAB CAF CONECT NAB 2 NAA NAG CONECT CAC 3 CAD CAH HAC CONECT CAD 3 CAC CAI HAD CONECT OAE 1 SAJ CONECT CAF 3 NAA CAL CAP CONECT NAG 3 NAB CAH CAL CONECT CAH 3 CAC NAG CAM CONECT CAI 3 CAD SAJ CAN CONECT SAJ 4 OAE CAI NAK OAO CONECT NAK 3 SAJ HNAK HNAA CONECT CAL 3 CAF NAG HAL CONECT CAM 3 CAH CAN HAM CONECT CAN 3 CAI CAM HAN CONECT OAO 1 SAJ CONECT CAP 4 FE CAF CAQ CAT CONECT CAQ 3 FE CAP CAR CONECT CAR 3 FE CAQ CAS CONECT CAS 3 FE CAR CAT CONECT CAT 3 FE CAP CAS CONECT CAU 4 FE CAV CAY HAU CONECT CAV 3 FE CAU CAW CONECT CAW 3 FE CAV CAX CONECT CAX 3 FE CAW CAY CONECT CAY 3 FE CAU CAX CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HNAK 1 NAK CONECT HNAA 1 NAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAU 1 CAU END HET 670 34 HETNAM 670 p-(4-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamid HETNAM 2 670 e FORMUL 670 C18 H8 Fe1 N4 O2 S1 RESIDUE 671 56 CONECT CAJ 3 CAH CAY H1 CONECT CAH 3 CAJ CAX H2 CONECT CAX 3 CAH NAA CAI CONECT NAA 3 CAX H3 H4 CONECT CAI 3 CAX CAK H5 CONECT CAK 3 CAI CAY H6 CONECT CAY 3 CAJ CAK CAR CONECT CAR 4 CAY NAU H7 H8 CONECT NAU 3 CAR CAV H9 CONECT CAV 3 NAU OAB N CONECT OAB 1 CAV CONECT N 3 CAV CA H10 CONECT CA 4 N C H11 H12 CONECT C 3 CA O NBD CONECT O 1 C CONECT NBD 3 C CAS CBC CONECT CAS 4 NBD CAO H13 H14 CONECT CAO 4 CAS CAQ H15 H16 CONECT CAQ 4 CAO CBC H17 H18 CONECT CBC 4 NBD CAQ CAZ H19 CONECT CAZ 3 CBC CBB CAG CONECT CBB 3 CAZ CAN CBA CONECT CAN 3 CBB CAE H20 CONECT CAE 3 CAN CAD H21 CONECT CAD 3 CAE CAL H22 CONECT CAL 3 CAD CBA H23 CONECT CBA 3 CBB CAL CAM CONECT CAM 3 CBA CAF H24 CONECT CAF 3 CAM CAG H25 CONECT CAG 3 CAZ CAF H26 CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 NAA CONECT H4 1 NAA CONECT H5 1 CAI CONECT H6 1 CAK CONECT H7 1 CAR CONECT H8 1 CAR CONECT H9 1 NAU CONECT H10 1 N CONECT H11 1 CA CONECT H12 1 CA CONECT H13 1 CAS CONECT H14 1 CAS CONECT H15 1 CAO CONECT H16 1 CAO CONECT H17 1 CAQ CONECT H18 1 CAQ CONECT H19 1 CBC CONECT H20 1 CAN CONECT H21 1 CAE CONECT H22 1 CAD CONECT H23 1 CAL CONECT H24 1 CAM CONECT H25 1 CAF CONECT H26 1 CAG END HET 671 56 HETNAM 671 1-(4-aminobenzyl)-3-{2-[(2R)-2-(naphthalen-1-yl)pyrroli HETNAM 2 671 din-1-yl]-2-oxoethyl}urea FORMUL 671 C24 H26 N4 O2 RESIDUE 672 103 CONECT C2 4 C4 C3 C1 H2 CONECT C4 4 C2 H41A H42 H43 CONECT C3 3 C2 C9 C5 CONECT C9 3 C3 C8 H9 CONECT C8 3 C9 C13 C7 CONECT C13 4 C8 C15 C14 H13 CONECT C15 4 C13 H151 H152 H153 CONECT C14 4 C13 H141 H142 H143 CONECT C7 3 C8 S16 C6 CONECT S16 4 C7 N19 O18 O17 CONECT N19 3 S16 C20 HN19 CONECT C20 4 N19 C23 C21 H20 CONECT C23 4 C20 C24 H231 H232 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C30 C27 CONECT C30 3 C28 N32 N31 CONECT N32 3 C30 H321 H322 CONECT N31 2 C30 HN31 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C21 3 C20 N33 O22 CONECT N33 3 C21 C38 C34 CONECT C38 4 N33 C37 H381 H382 CONECT C37 4 C38 N36 H371 H372 CONECT N36 3 C37 C39 C35 CONECT C39 3 N36 C41 O40 CONECT C41 4 C39 C46 C42 H41 CONECT C46 4 C41 C45 H461 H462 CONECT C45 4 C46 N44 H451 H452 CONECT N44 3 C45 C47 C43 CONECT C47 3 N44 N49 N48 CONECT N49 3 C47 H491 H492 CONECT N48 2 C47 HN48 CONECT C43 4 N44 C42 H431 H432 CONECT C42 4 C41 C43 H421 H422 CONECT O40 1 C39 CONECT C35 4 N36 C34 H351 H352 CONECT C34 4 N33 C35 H341 H342 CONECT O22 1 C21 CONECT O18 1 S16 CONECT O17 1 S16 CONECT C6 3 C7 C10 C5 CONECT C10 4 C6 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT C5 3 C3 C6 H5 CONECT C1 4 C2 H11 H12 H13A CONECT H2 1 C2 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H321 1 N32 CONECT H322 1 N32 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H41 1 C41 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H491 1 N49 CONECT H492 1 N49 CONECT HN48 1 N48 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H5 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 END HET 672 103 HETNAM 672 (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROP HETNAM 2 672 YLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIP HETNAM 3 672 ERIDINE-1-CARBOXIMIDAMIDE FORMUL 672 C36 H54 N8 O4 S1 RESIDUE 673 50 CONECT CAA 3 CAD HAA HAAA CONECT CAB 4 CAW HAB HABA HABB CONECT CAC 4 CAW HAC HACA HACB CONECT CAD 3 CAA CAM HAD CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAS HAH CONECT CAI 3 CAG CAS HAI CONECT CAJ 3 CAK CAT HAJ CONECT CAK 3 CAJ CAV HAK CONECT CAL 3 CAT CAU HAL CONECT CAM 4 CAD CAU HAM HAMA CONECT CAN 4 CAO CAP HAN HANA CONECT CAO 4 CAN NAQ HAO HAOA CONECT CAP 4 CAN OAR HAP HAPA CONECT NAQ 3 CAO CAW HNAQ CONECT OAR 2 CAP CAV CONECT CAS 3 CAH CAI CAT CONECT CAT 3 CAJ CAL CAS CONECT CAU 3 CAL CAM CAV CONECT CAV 3 CAK OAR CAU CONECT CAW 4 CAB CAC NAQ HAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ CONECT HAW 1 CAW END HET 673 50 HETNAM 673 N-(1-methylethyl)-3-[(3-prop-2-en-1-ylbiphenyl-4-yl)oxy HETNAM 2 673 ]propan-1-amine FORMUL 673 C21 H27 N1 O1 RESIDUE 675 37 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C12 CONECT N19 3 C17 H191 H192 CONECT C12 3 C17 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C2 H10 CONECT C2 3 C10 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 C23 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C13 CONECT C13 3 C12 C3 H13 CONECT C23 3 C6 O36 N24 CONECT O36 1 C23 CONECT N24 3 C23 C25 H24 CONECT C25 3 N24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H24 1 N24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 END HET 675 37 HETSYN 675 6-(N-PHENYLCARBAMYL)-2-NAPHTHALENECARBOXAMIDINE HETNAM 675 6-[(Z)-AMINO(IMINO)METHYL]-N-PHENYL-2-NAPHTHAMIDE FORMUL 675 C18 H15 N3 O1 RESIDUE 676 52 CONECT O21 1 C19 CONECT C19 3 O21 N20 C11 CONECT N20 3 C19 C22 H20 CONECT C22 4 N20 C24 C23 H22 CONECT C24 3 C22 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C23 4 C22 N30 H231 H232 CONECT N30 3 C23 H301 H302 CONECT C11 4 C19 C6 H111 H112 CONECT C6 4 C11 N5 C7 H6 CONECT N5 3 C6 C1 C4 CONECT C1 3 N5 C3 H1 CONECT C7 4 C6 N8 H71C H72C CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 O10 C4 CONECT O10 1 C9 CONECT C4 3 N5 C9 C2 CONECT C2 3 C4 C3 H2 CONECT C3 3 C1 C2 C12 CONECT C12 3 C3 C14 C13 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 F18 N17 CONECT F18 1 C16 CONECT N17 2 C16 C15 CONECT C15 3 N17 C13 H15 CONECT C13 3 C12 C15 H13 CONECT H20 1 N20 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H1 1 C1 CONECT H8 1 N8 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H15 1 C15 END HET 676 52 HETNAM 676 N-[(1S)-2-AMINO-1-PHENYLETHYL]-2-[(4S)-7-(2-FLUORO-4-PY HETNAM 2 676 RIDINYL)-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN- HETNAM 3 676 4-YL]ACETAMIDE FORMUL 676 C22 H22 F1 N5 O2 RESIDUE 677 43 CONECT F27 1 C6 CONECT C6 3 F27 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 F22 C3 CONECT F22 1 C2 CONECT C5 3 C6 F21 C4 CONECT F21 1 C5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C9 CONECT C9 4 C3 C10 C14 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C14 4 C9 N23 C13 H14 CONECT N23 3 C14 HN23 HN2A CONECT C13 4 C14 N12 H13 H13A CONECT N12 3 C13 C11 C29 CONECT C11 3 C10 N12 N18 CONECT N18 2 C11 C19 CONECT C29 3 N12 C23 C19 CONECT C23 3 C29 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C19 3 N18 C29 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C22 C20 S24 CONECT S24 4 C21 O26 O25 C27 CONECT O26 1 S24 CONECT O25 1 S24 CONECT C27 4 S24 H27 H27A H27B CONECT H1 1 C1 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 677 43 HETNAM 677 (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1, HETNAM 2 677 2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine FORMUL 677 C18 H16 F3 N3 O2 S1 RESIDUE 678 37 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HCN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CV' C4' CONECT CV' 4 C3' CW' H31B H31A CONECT CW' 3 CV' OX' OY' CONECT OX' 1 CW' CONECT OY' 1 CW' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' BR5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT BR5' 1 C5' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HCN4 1 CN4 CONECT HC2' 1 C2' CONECT H31B 1 CV' CONECT H31A 1 CV' CONECT HC4' 1 C4' END HET 678 37 HETSYN 678 CRA_9678 HETNAM 678 (3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-BROMO-4-OX HETNAM 2 678 IDOPHENYL)ACETATE FORMUL 678 C17 H13 Br1 N3 O3 1- RESIDUE 679 35 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 CL7 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 C8 CONECT CL7 1 C4 CONECT C8 3 C6 C9 C11 CONECT C9 3 C8 C10 N15 CONECT C10 3 C9 O13 N14 CONECT C11 3 C8 O12 N14 CONECT O12 1 C11 CONECT O13 1 C10 CONECT N14 3 C10 C11 H14 CONECT N15 3 C9 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 CL2 CONECT C20 3 C19 C21 C23 CONECT C21 3 C16 C20 H21 CONECT CL2 1 C19 CONECT C23 3 C20 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H25 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT H14 1 N14 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H25 1 O25 END HET 679 35 HETSYN 679 I-5 HETNAM 679 2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1 HETNAM 2 679 H-PYRROL-3-YLAMINO]-BENZOIC ACID FORMUL 679 C17 H10 Cl2 N2 O4 RESIDUE 67Z 58 CONECT CAB 4 OAU H1 H2 H3 CONECT OAU 2 CAB CBA CONECT CBA 3 OAU CAK CBB CONECT CAK 3 CBA CAJ H4 CONECT CAJ 3 CAK CAZ H5 CONECT CAZ 3 CAJ OAT CAL CONECT OAT 2 CAZ CAA CONECT CAA 4 OAT H6 H7 H8 CONECT CAL 3 CAZ CBB H9 CONECT CBB 3 CBA CAL CBC CONECT CBC 4 CBB CAP NBD H10 CONECT CAP 4 CBC CAM H11 H12 CONECT CAM 4 CAP CAQ H13 H14 CONECT CAQ 4 CAM NBD H15 H16 CONECT NBD 3 CBC CAQ C CONECT C 3 NBD O CA CONECT O 1 C CONECT CA 4 C N H17 H18 CONECT N 3 CA CAV H19 CONECT CAV 3 N OAD NAS CONECT OAD 1 CAV CONECT NAS 3 CAV CAO H20 CONECT CAO 4 NAS CAY H21 H22 CONECT CAY 3 CAO CAH CAI CONECT CAH 3 CAY CAF H23 CONECT CAF 3 CAH CAX H24 CONECT CAX 3 CAF NAC CAG CONECT NAC 3 CAX H25 H26 CONECT CAG 3 CAX CAI H27 CONECT CAI 3 CAY CAG H28 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAK CONECT H5 1 CAJ CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAL CONECT H10 1 CBC CONECT H11 1 CAP CONECT H12 1 CAP CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 CAQ CONECT H16 1 CAQ CONECT H17 1 CA CONECT H18 1 CA CONECT H19 1 N CONECT H20 1 NAS CONECT H21 1 CAO CONECT H22 1 CAO CONECT H23 1 CAH CONECT H24 1 CAF CONECT H25 1 NAC CONECT H26 1 NAC CONECT H27 1 CAG CONECT H28 1 CAI END HET 67Z 58 HETNAM 67Z 1-(4-aminobenzyl)-3-{2-[(2R)-2-(2,5-dimethoxyphenyl)pyr HETNAM 2 67Z rolidin-1-yl]-2-oxoethyl}urea FORMUL 67Z C22 H28 N4 O4 RESIDUE 680 20 CONECT O3 1 N3 CONECT N3 3 O3 O2 C2 CONECT O2 1 N3 CONECT C2 3 N3 C1 C3 CONECT C1 3 C2 N2 N1 CONECT N2 3 C1 C5 HN2 CONECT C5 4 N2 H51 H52 H53 CONECT N1 2 C1 C4 CONECT C4 3 N1 N5 N4 CONECT N5 3 C4 HN51 HN52 CONECT N4 3 C4 C3 HN4 CONECT C3 3 C2 N4 O1 CONECT O1 1 C3 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN4 1 N4 END HET 680 20 HETNAM 680 6-METHYLAMINO-5-NITROISOCYTOSINE FORMUL 680 C5 H7 N5 O3 RESIDUE 681 63 CONECT C1 4 O1 C2 CVA H11 CONECT O1 2 C1 HO1 CONECT C2 3 C1 N1 O2 CONECT N1 2 C2 N2 CONECT O2 2 C2 C3 CONECT N2 2 N1 C3 CONECT C3 3 O2 N2 C4 CONECT C4 4 C3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT CVA 4 C1 CVB NV HVA1 CONECT CVB 4 CVA CV1 CV2 HVB1 CONECT CV1 4 CVB HV11 HV12 HV13 CONECT CV2 4 CVB HV21 HV22 HV23 CONECT NV 3 CVA COG HNV1 CONECT COG 3 NV OCG CAG CONECT OCG 1 COG CONECT CAG 4 COG N2X HAG1 HAG2 CONECT N2X 3 CAG C1X C4X CONECT C1X 3 N2X N1X C5X CONECT N1X 2 C1X C2X CONECT C2X 3 N1X C3X H2X1 CONECT C3X 3 C2X C4X N3X CONECT C4X 3 N2X C3X O1X CONECT O1X 1 C4X CONECT N3X 3 C3X H3X1 H3X2 CONECT C5X 3 C1X C6X C0X CONECT C6X 3 C5X C7X H6X1 CONECT C7X 3 C6X C8X H7X1 CONECT C8X 3 C7X C9X H8X1 CONECT C9X 3 C8X C0X H9X1 CONECT C0X 3 C5X C9X H0X1 CONECT H11 1 C1 CONECT HO1 1 O1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HVA1 1 CVA CONECT HVB1 1 CVB CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV13 1 CV1 CONECT HV21 1 CV2 CONECT HV22 1 CV2 CONECT HV23 1 CV2 CONECT HNV1 1 NV CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT H2X1 1 C2X CONECT H3X1 1 N3X CONECT H3X2 1 N3X CONECT H6X1 1 C6X CONECT H7X1 1 C7X CONECT H8X1 1 C8X CONECT H9X1 1 C9X CONECT H0X1 1 C0X END HET 681 63 HETSYN 681 ONO-6818 HETNAM 681 2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-TE HETNAM 2 681 RT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2-HYDROX HETNAM 3 681 YETHYL]ACETAMIDE FORMUL 681 C23 H30 N6 O4 RESIDUE 682 53 CONECT CX 4 CY CZ O5 HX CONECT CY 4 CX N4 C6 HY CONECT CZ 3 CX N13 S16 CONECT OX 1 C19 CONECT N4 3 CY C19 HN4 CONECT O5 2 CX HO5 CONECT C6 4 CY C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 N11 N12 CONECT N11 2 C10 H11 CONECT N12 3 C10 H121 H122 CONECT N13 2 CZ C14 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 S16 H15 CONECT S16 2 CZ C15 CONECT N17 3 C18 C23 H17 CONECT C18 4 N17 C19 C20 H18 CONECT C19 3 OX N4 C18 CONECT C20 4 C18 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C23 3 N17 N24 O25 CONECT N24 3 C23 H241 H242 CONECT O25 1 C23 CONECT HX 1 CX CONECT HY 1 CY CONECT HN4 1 N4 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 N24 CONECT H242 1 N24 END HET 682 53 HETNAM 682 N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO HETNAM 2 682 }-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE FORMUL 682 C15 H27 N7 O3 S1 RESIDUE 683 33 CONECT OX1 1 CY1 CONECT CY1 3 OX1 OX2 CY2 CONECT OX2 2 CY1 H1 CONECT CY2 3 CY1 CY3 CY0 CONECT CY3 3 CY2 CY4 H2 CONECT CY4 3 CY3 C4 CY5 CONECT C4 4 CY4 H3 H4 H5 CONECT CY5 3 CY4 CY6 H6 CONECT CY6 3 CY5 CY0 H7 CONECT CY0 3 CY2 CY6 N1 CONECT N1 3 CY0 CX2 H8 CONECT CX2 3 N1 CX3 CX1 CONECT CX3 3 CX2 CX4 H9 CONECT CX4 3 CX3 CX5 H10 CONECT CX5 3 CX4 CX6 H11 CONECT CX6 3 CX5 CX1 H12 CONECT CX1 3 CX2 CX6 CX0 CONECT CX0 3 CX1 OY1 OY2 CONECT OY1 1 CX0 CONECT OY2 2 CX0 H13 CONECT H1 1 OX2 CONECT H2 1 CY3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 CY5 CONECT H7 1 CY6 CONECT H8 1 N1 CONECT H9 1 CX3 CONECT H10 1 CX4 CONECT H11 1 CX5 CONECT H12 1 CX6 CONECT H13 1 OY2 END HET 683 33 HETNAM 683 2-[(2-carboxyphenyl)amino]-5-methylbenzoic acid FORMUL 683 C15 H13 N1 O4 RESIDUE 684 58 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN4 HN4A CONECT N5 2 C6 C4A CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C9 4 C6 N10 H9 H9A CONECT N10 3 C9 CBF CBG CONECT C4A 3 C4 N5 C8A CONECT C8A 3 N1 N8 C4A CONECT OAC 1 CAX CONECT OAD 2 CAX HOAD CONECT CAE 3 CAF CAH HAE CONECT CAF 3 CAE CAI HAF CONECT CAG 3 CAJ CBA HAG CONECT CAH 3 CAE CBC HAH CONECT CAI 3 CAF CBF HAI CONECT CAJ 3 CAG CBG HAJ CONECT CAK 3 CAL CBC HAK CONECT CAL 3 CAK CBD HAL CONECT CAN 3 CBA CBD HAN CONECT CAO 4 CAP CAQ HAO HAOA CONECT CAP 4 CAO OAW HAP HAPA CONECT CAQ 4 CAO CAX HAQ HAQA CONECT OAW 2 CAP CBA CONECT CAX 3 OAC OAD CAQ CONECT CBA 3 CAG CAN OAW CONECT CBC 3 CAH CAK CBF CONECT CBD 3 CAL CAN CBG CONECT CBF 3 N10 CAI CBC CONECT CBG 3 N10 CAJ CBD CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ END HET 684 58 HETSYN 684 PT684 HETNAM 684 4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f HETNAM 2 684 ]azepin-2-yl}oxy)butanoic acid FORMUL 684 C25 H23 N7 O3 RESIDUE 685 51 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C4 N6 H2 CONECT C4 4 C2 O5 H4 H4A CONECT O5 2 C4 HO5 CONECT N6 3 C2 C7 HN6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 S10 C13 CONECT S10 2 C9 C11 CONECT C11 3 S10 N12 C15 CONECT N12 2 C11 C13 CONECT C13 3 C9 N12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 C11 C16 N29 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 N29 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 C22 C28 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H24 H24A H24B CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H27 H27A H27B CONECT C28 3 C21 C26 H28 CONECT N29 2 C15 C19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO5 1 O5 CONECT HN6 1 N6 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 END HET 685 51 HETSYN 685 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S) HETSYN 2 685 -1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxam HETSYN 3 685 ide HETNAM 685 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S) HETNAM 2 685 -2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carbo HETNAM 3 685 xamide FORMUL 685 C20 H23 N5 O2 S1 RESIDUE 687 77 CONECT O76 1 C75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O30 CONECT C4 3 C3 C5 C75 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C11 CONECT P7 4 O8 O9 O10 O30 CONECT O8 1 P7 CONECT O9 2 P7 H9 CONECT O10 2 P7 H10 CONECT C11 4 C6 C12 H111 H112 CONECT C12 4 C11 C13 N15 H12 CONECT C13 3 C12 N14 O19 CONECT N14 3 C13 C20 H14 CONECT N15 3 C12 C16 H15 CONECT C16 3 N15 C17 O18 CONECT C17 4 C16 H171 H172 H173 CONECT O18 1 C16 CONECT O19 1 C13 CONECT C20 4 N14 C21 C26 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 3 C20 N25 O29 CONECT C27 4 N25 C28 H271 H272 CONECT C28 3 C27 C53 C57 CONECT O29 1 C26 CONECT O30 2 C3 P7 CONECT C53 3 C28 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 C62 CONECT C56 3 C55 C57 H56 CONECT C57 3 C28 C56 H57 CONECT C62 3 C55 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C75 3 O76 C4 H75 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H9 1 O9 CONECT H10 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H75 1 C75 END HET 687 77 HETSYN 687 RU84687 HETNAM 687 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3- HETNAM 2 687 YL]-3-FORMYL-O-PHOSPHONOTYROSINAMIDE FORMUL 687 C31 H34 N3 O8 P1 RESIDUE 688 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 O1 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 O2 CONECT O1 2 C4 C21 CONECT O2 2 C6 C11 CONECT C7 3 C2 O3 O4 CONECT O3 1 C7 CONECT O4 2 C7 HO4 CONECT C11 3 O2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 O11 CONECT C17 3 C13 N11 N12 CONECT N11 2 C17 HN11 CONECT N12 3 C17 H121 H122 CONECT O11 2 C16 HO11 CONECT C21 3 O1 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 3 C25 N21 N22 CONECT N21 3 C27 C29 HN21 CONECT N22 2 C27 C28 CONECT C28 3 N22 C29 H28 CONECT C29 3 N21 C28 H29 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT HO11 1 O11 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HN21 1 N21 CONECT H28 1 C28 CONECT H29 1 C29 END HET 688 49 HETSYN 688 ZK-806688 HETNAM 688 2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHY HETNAM 2 688 DRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID FORMUL 688 C22 H17 N5 O5 RESIDUE 689 45 CONECT CAN 4 CAK HAN1 HAN2 HAN3 CONECT CAK 4 CAN CAJ CAL HAK CONECT CAJ 4 CAK CAO CAI HAJ CONECT CAO 3 CAJ CAR CAQ CONECT CAR 4 CAO HAR1 HAR2 HAR3 CONECT CAQ 3 CAO CAP HAQ CONECT CAP 4 CAQ CAS CAL HAP CONECT CAS 4 CAP HAS1 HAS2 HAS3 CONECT CAL 4 CAK CAP CAT CAM CONECT CAT 4 CAL OAU HAT1 HAT2 CONECT OAU 2 CAT HAU CONECT CAM 4 CAL OAH HAM1 HAM2 CONECT OAH 2 CAM CAI CONECT CAI 4 CAJ OAH CAD HAI CONECT CAD 3 CAI CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB OAG CAF CONECT OAG 2 CAA HAG CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF HAE CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU 1 OAU CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAI 1 CAI CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG 1 OAG CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 689 45 HETNAM 689 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABI HETNAM 2 689 CYCLO[3.3.1]NON-7-EN-2-YL]PHENOL FORMUL 689 C18 H24 O3 RESIDUE 68H 38 CONECT O2 2 C2 H2 CONECT C2 4 O2 C12 H21C H22C CONECT C12 3 C2 C11 C13 CONECT C11 3 C12 O1 C10 CONECT O1 2 C11 H1 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 C1 CONECT C1 4 C8 O3 C3 HA CONECT O3 2 C1 H3 CONECT C3 4 C1 N1 H31C H32C CONECT N1 3 C3 C4 HB CONECT C4 4 N1 C7 C6 C5 CONECT C7 4 C4 H71C H72C H73C CONECT C6 4 C4 H61C H62C H63C CONECT C5 4 C4 H51C H52C H53C CONECT H2 1 O2 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H13 1 C13 CONECT H1 1 O1 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HA 1 C1 CONECT H3 1 O3 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HB 1 N1 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 END HET 68H 38 HETNAM 68H SALBUTAMOL FORMUL 68H C13 H21 N1 O3 RESIDUE 68Z 40 CONECT P 4 O1P O2P O5' O3P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' C6' H4' CONECT C3' 4 C4' C2' O3' H3'A CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' C6' N9 H1' CONECT C6' 4 C4' C1' H6'1 H6'2 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21N H22N CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 H7 CONECT C8 3 N9 N7 O8 CONECT O8 1 C8 CONECT O3' 2 C3' H3' CONECT O3P 2 P H3P CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'A 1 C3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 O3' CONECT H1' 1 C1' CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H1 1 N1 CONECT H7 1 N7 END HET 68Z 40 HETNAM 68Z 1R,2S,4R)-4-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydr HETNAM 2 68Z opurin-9-yl]-2-oxidanyl-cyclopentyl]methyl dihydrogen p HETNAM 3 68Z hosphate FORMUL 68Z C11 H16 N5 O7 P1 RESIDUE 690 68 CONECT O27 1 S24 CONECT S24 4 O27 O26 C25 N11 CONECT O26 1 S24 CONECT C25 4 S24 H1 H2 H3 CONECT N11 3 S24 C10 C12 CONECT C10 3 N11 C9 C28 CONECT C9 3 C10 C8 H4 CONECT C8 3 C9 O7 C30 CONECT O7 2 C8 C6 CONECT C28 3 C10 C31 C29 CONECT C31 4 C28 C32 C33 H5 CONECT C32 4 C31 C33 H6 H7 CONECT C33 4 C31 C32 H8 H9 CONECT C29 3 C28 C30 H10 CONECT C30 3 C8 C29 C5 CONECT C5 3 C30 C3 C6 CONECT C3 3 C5 N2 O4 CONECT N2 3 C3 C1 H11 CONECT C1 4 N2 H12 H13 H14 CONECT O4 1 C3 CONECT C6 3 O7 C5 C34 CONECT C34 3 C6 C35 C40 CONECT C35 3 C34 C36 H15 CONECT C36 3 C35 C37 H16 CONECT C40 3 C34 C39 H17 CONECT C39 3 C40 C37 H18 CONECT C37 3 C36 C39 F38 CONECT F38 1 C37 CONECT C12 4 N11 C13 H19 H20 CONECT C13 4 C12 C14 H21 H22 CONECT C14 4 C13 O15 C23 H23 CONECT O15 2 C14 B16 CONECT B16 3 O15 O17 C18 CONECT O17 2 B16 H24 CONECT C18 3 B16 C19 C23 CONECT C19 3 C18 C20 H25 CONECT C20 3 C19 C21 H26 CONECT C21 3 C20 C22 H27 CONECT C22 3 C21 C23 H28 CONECT C23 3 C14 C18 C22 CONECT H1 1 C25 CONECT H2 1 C25 CONECT H3 1 C25 CONECT H4 1 C9 CONECT H5 1 C31 CONECT H6 1 C32 CONECT H7 1 C32 CONECT H8 1 C33 CONECT H9 1 C33 CONECT H10 1 C29 CONECT H11 1 N2 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C35 CONECT H16 1 C36 CONECT H17 1 C40 CONECT H18 1 C39 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 O17 CONECT H25 1 C19 CONECT H26 1 C20 CONECT H27 1 C21 CONECT H28 1 C22 END HET 690 68 HETNAM 690 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy- HETNAM 2 690 1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl HETNAM 3 690 )amino]-N-methyl-1-benzofuran-3-carboxamide FORMUL 690 C29 H28 B1 F1 N2 O6 S1 RESIDUE 692 27 CONECT C14 4 N13 H14 H14A H121 CONECT N13 3 C14 C12 H13 CONECT C12 4 N13 C2 H12 H12A CONECT C2 3 C12 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 3 C1 C11 S8 CONECT C11 3 C7 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 S8 H9 CONECT S8 2 C7 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H121 1 C14 CONECT H13 1 N13 END HET 692 27 HETNAM 692 N-methyl-1-(2-thiophen-2-ylphenyl)methanamine FORMUL 692 C12 H13 N1 S1 RESIDUE 693 51 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CVX C4' CONECT CVX 4 C3' CWX C6X H31B CONECT CWX 3 CVX OXX OYX CONECT OXX 1 CWX CONECT OYX 1 CWX CONECT C6X 4 CVX C7X H42A H42B CONECT C7X 3 C6X O8X O9X CONECT O8X 1 C7X CONECT O9X 1 C7X CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B F2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT F2B 1 C2B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H31B 1 CVX CONECT H42A 1 C6X CONECT H42B 1 C6X CONECT HC4' 1 C4' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 693 51 HETSYN 693 CRA_17693 HETNAM 693 2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'- HETNAM 2 693 FLUORO-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE FORMUL 693 C24 H17 F1 N4 O5 2- RESIDUE 694 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 S1 CONECT C8 3 C7 C9 BR1 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 S1 C11 CONECT S1 2 C7 C10 CONECT C11 3 C10 O1 O2 CONECT O1 2 C11 HO1 CONECT O2 1 C11 CONECT O3 2 C9 C12 CONECT C12 4 O3 C13 H121 H122 CONECT C13 3 C12 O4 O5 CONECT O4 2 C13 HO4 CONECT O5 1 C13 CONECT BR1 1 C8 CONECT O6 2 C3 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 694 30 HETNAM 694 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE HETNAM 2 694 -2-CARBOXYLIC ACID FORMUL 694 C13 H9 Br1 O6 S1 RESIDUE 695 39 CONECT C1 3 C2 C6 C16 CONECT N1 3 S1 C13 HN1 CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 C8 CONECT C2 3 C1 C3 H2 CONECT N2 3 C17 C19 HN2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT O3 1 C19 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C13 4 N1 H13 H13A H13B CONECT C16 4 C1 C17 H16 H16A CONECT C17 4 N2 C16 H17 H17A CONECT C19 3 N2 O3 C20 CONECT C20 4 C19 H20 H20A H20B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET 695 39 HETNAM 695 N-{2-[7-(methylsulfamoyl)naphthalen-1-yl]ethyl}acetamid HETNAM 2 695 e FORMUL 695 C15 H18 N2 O3 S1 RESIDUE 696 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HN4 1 CN4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 696 42 HETSYN 696 CRA_8696 HETNAM 696 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL HETNAM 2 696 -2-OLATE FORMUL 696 C21 H17 N3 O1 RESIDUE 697 28 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O11 2 C1 H11 CONECT C12 3 C4 C13 O16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 O16 C20 CONECT O16 2 C12 C15 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 O23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 C7 CONECT O23 2 C18 H23 CONECT C7 2 C20 N27 CONECT N27 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 O11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H23 1 O23 END HET 697 28 HETNAM 697 5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRI HETNAM 2 697 LE FORMUL 697 C15 H9 N1 O3 RESIDUE 698 62 CONECT O24 1 C22 CONECT C22 3 O24 O1 C15 CONECT O1 2 C22 H1 CONECT C15 4 C22 C14 C16 H15 CONECT C14 4 C15 C20 N12 H14 CONECT C20 3 C14 N1 S1 CONECT N1 2 C20 C28 CONECT C28 3 N1 C27 H28 CONECT C27 3 C28 S1 H27 CONECT S1 2 C20 C27 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C33 C34 N12 CONECT C33 4 C17 C37 H331 H332 CONECT C37 4 C33 C40 C44 H37 CONECT C40 4 C37 H401 H402 H403 CONECT C44 4 C37 H441 H442 H443 CONECT C34 3 C17 O35 O36 CONECT O35 1 C34 CONECT O36 2 C34 H36 CONECT N12 3 C14 C17 C11 CONECT C11 3 N12 O13 C5 CONECT O13 1 C11 CONECT C5 3 C11 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 HA CONECT C2 3 C3 C1 C51 CONECT C51 4 C2 C9 C8 C7 CONECT C9 4 C51 H9C1 H9C2 H9C3 CONECT C8 4 C51 H8C1 H8C2 H8C3 CONECT C7 4 C51 H7C1 H7C2 H7C3 CONECT H1 1 O1 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 C37 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H36 1 O36 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HA 1 C1 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET 698 62 HETNAM 698 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-TH HETNAM 2 698 IAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID FORMUL 698 C24 H30 N2 O5 S1 RESIDUE 699 54 CONECT F54 1 C51 CONECT C51 4 F54 F52 F53 C2 CONECT F52 1 C51 CONECT F53 1 C51 CONECT C2 3 C51 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 C11 CONECT C11 3 C5 O13 N12 CONECT O13 1 C11 CONECT N12 3 C11 C17 C14 CONECT C17 4 N12 C34 C33 C16 CONECT C34 3 C17 O36 O35 CONECT O36 2 C34 H36 CONECT O35 1 C34 CONECT C33 4 C17 C37 H331 H332 CONECT C37 4 C33 C44 C40 H37 CONECT C44 4 C37 H441 H442 H443 CONECT C40 4 C37 H401 H402 H403 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C22 C14 H15 CONECT C22 3 C15 O25 O24 CONECT O25 2 C22 H25 CONECT O24 1 C22 CONECT C14 4 N12 C15 C20 H14 CONECT C20 3 C14 S29 C26 CONECT S29 2 C20 C28 CONECT C26 3 C20 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 S29 C27 H28 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H15 1 C15 CONECT H25 1 O25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H27 1 C27 END HET 699 54 HETNAM 699 (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETH HETNAM 2 699 YL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID FORMUL 699 C22 H22 F3 N1 O5 S1 RESIDUE 69P 27 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 CBX CBY CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 HN9 CONECT CBV 4 CBX NDM HBV HBVA CONECT CBW 4 CBY NDM HBW HBWA CONECT CBX 4 N6 CBV HBX HBXA CONECT CBY 4 N6 CBW HBY HBYA CONECT NDM 3 CBV CBW HNDM CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HNDM 1 NDM END HET 69P 27 HETNAM 69P 6-piperazin-1-yl-9H-purine FORMUL 69P C9 H12 N6 RESIDUE 6A1 51 CONECT CAA 4 OAP H1 H2 H3 CONECT OAP 2 CAA CAQ CONECT CAQ 3 OAP CAK CAF CONECT CAK 3 CAQ CAU H4 CONECT CAF 3 CAQ CAI H5 CONECT CAI 3 CAF CAV H6 CONECT CAV 3 CAI CAU NAY CONECT CAU 3 CAK CAV CAS CONECT CAS 3 CAU OAD CAW CONECT OAD 2 CAS H7 CONECT CAW 3 CAS CAX CAR CONECT CAX 3 CAW NAY CAT CONECT NAY 3 CAV CAX CAJ CONECT CAJ 3 NAY NAN H8 CONECT NAN 2 CAJ CAT CONECT CAT 3 CAX NAN CAH CONECT CAH 4 CAT CAG H9 H10 CONECT CAG 4 CAH CAR H11 H12 CONECT CAR 4 CAW CAG NAO H13 CONECT NAO 3 CAR CAL H14 CONECT CAL 4 NAO CAM H16 H17 CONECT CAM 4 CAL NAZ H18 H19 CONECT NAZ 4 CAM CAB CAC OAE CONECT CAB 4 NAZ H20 H21 H22 CONECT CAC 4 NAZ H23 H24 H25 CONECT OAE 2 NAZ H26 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 CAF CONECT H6 1 CAI CONECT H7 1 OAD CONECT H8 1 CAJ CONECT H9 1 CAH CONECT H10 1 CAH CONECT H11 1 CAG CONECT H12 1 CAG CONECT H13 1 CAR CONECT H14 1 NAO CONECT H16 1 CAL CONECT H17 1 CAL CONECT H18 1 CAM CONECT H19 1 CAM CONECT H20 1 CAB CONECT H21 1 CAB CONECT H22 1 CAB CONECT H23 1 CAC CONECT H24 1 CAC CONECT H25 1 CAC CONECT H26 1 OAE END HET 6A1 51 HETNAM 6A1 hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imi HETNAM 2 6A1 dazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium FORMUL 6A1 C19 H25 N4 O3 1+ RESIDUE 6A5 47 CONECT C1 3 C2 N5 C14 CONECT C2 3 C1 C3 C15 CONECT C3 3 C2 N4 C13 CONECT N4 2 C3 C6 CONECT N5 3 C1 C6 C9 CONECT C6 3 N4 N5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C10 CONECT C9 3 N5 C8 H9 CONECT C10 3 C8 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C24 C28 CONECT C13 4 C3 H13 H13A H13B CONECT C14 3 C1 C17 C21 CONECT C15 4 C2 N16 H15 H15A CONECT N16 3 C15 HN16 HN1A CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 CL23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C14 C20 CL22 CONECT CL22 1 C21 CONECT CL23 1 C19 CONECT C24 4 N12 C25 H24 H24A CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H27 H27A CONECT C28 4 N12 C27 H28 H28A CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H9 1 C9 CONECT H24 1 C24 CONECT HN16 1 N16 CONECT H24A 1 C24 CONECT HN1A 1 N16 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 END HET 6A5 47 HETSYN 6A5 1-[5-(2,4-dichlorophenyl)-7-methyl-2-(morpholin-4-ylcar HETSYN 2 6A5 bonyl)imidazo[1,2-a]pyrimidin-6-yl]methanamine; 6-(amin HETSYN 3 6A5 omethyl)-5-(2,4-dichlorophenyl)-7-methyl-2-(morpholin-4 HETSYN 4 6A5 -ylcarbonyl)imidazo[1,2-a]pyrimidin-4-ium-1-ide HETNAM 6A5 Sa-(+)-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl HETNAM 2 6A5 imidazo[1,2-a]pyrimidin-2-yl)(morpholino)methanone FORMUL 6A5 C19 H19 Cl2 N5 O2 RESIDUE 6AB 17 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET 6AB 17 HETNAM 6AB 6-AMINOBENZOIC ACID FORMUL 6AB C7 H7 N1 O2 RESIDUE 6AC 7 CONECT N1 1 C1 CONECT C1 2 N1 C2 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 H2 H3 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 END HET 6AC 7 HETSYN 6AC Acrylonitrile HETNAM 6AC prop-2-enenitrile FORMUL 6AC C3 H3 N1 RESIDUE 6AD 46 CONECT O2B 2 PB H1 CONECT PB 4 O2B O3B O1B O3A CONECT O3B 2 PB H2 CONECT O1B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O2A O1A O5' CONECT O2A 2 PA H3 CONECT O1A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H4 H5 CONECT C4' 4 C5' O4' C3' H6 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H7 CONECT O3' 2 C3' H8 CONECT C2' 4 C3' O2' C1' H9 CONECT O2' 2 C2' H10 CONECT C1' 4 O4' C2' N9 H11 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H12 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 S1 N1 CONECT S1 2 C2 C11 CONECT C11 4 S1 H13 H14 H15 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H16 H17 CONECT H1 1 O2B CONECT H2 1 O3B CONECT H3 1 O2A CONECT H4 1 C5' CONECT H5 1 C5' CONECT H6 1 C4' CONECT H7 1 C3' CONECT H8 1 O3' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H11 1 C1' CONECT H12 1 C8 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 N6 CONECT H17 1 N6 END HET 6AD 46 HETSYN 6AD 2-methylthio-adenosine-5'-diphosphate HETNAM 6AD 2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate HETNAM 2 6AD ) FORMUL 6AD C11 H17 N5 O10 P2 S1 RESIDUE 6AH 23 CONECT O 2 C1 H1 CONECT C1 4 O C2 H16 H14 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C5 N H10 H11 CONECT N 3 C6 H12 H13 CONECT H1 1 O CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 N CONECT H13 1 N CONECT H16 1 C1 CONECT H14 1 C1 END HET 6AH 23 HETNAM 6AH 6-aminohexan-1-ol FORMUL 6AH C6 H15 N1 O1 RESIDUE 6AI 17 CONECT NAA 3 CAH HNAA HNAB CONECT CAB 3 CAC CAH HAB CONECT CAC 3 CAB CAI HAC CONECT CAD 3 NAF CAI HAD CONECT CAE 3 CAH CAJ HAE CONECT NAF 2 CAD NAG CONECT NAG 3 NAF CAJ HNAG CONECT CAH 3 NAA CAB CAE CONECT CAI 3 CAC CAD CAJ CONECT CAJ 3 CAE NAG CAI CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HNAG 1 NAG END HET 6AI 17 HETNAM 6AI 1H-indazol-6-amine FORMUL 6AI C7 H7 N3 RESIDUE 6AM 14 CONECT OAC 2 CAI H3 CONECT CAI 3 OAC NAF NAE CONECT NAF 2 CAI CAH CONECT NAE 2 CAI CAG CONECT CAG 3 NAE NAA NAD CONECT NAA 3 CAG H1 H2 CONECT NAD 2 CAG CAH CONECT CAH 3 NAF NAD NAB CONECT NAB 3 CAH H4 H5 CONECT H1 1 NAA CONECT H2 1 NAA CONECT H4 1 NAB CONECT H5 1 NAB CONECT H3 1 OAC END HET 6AM 14 HETSYN 6AM Ammeline HETNAM 6AM 4,6-diamino-1,3,5-triazin-2-ol FORMUL 6AM C3 H5 N5 O1 RESIDUE 6AN 34 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C16 C12 CONECT C16 3 C8 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 S C13 CONECT S 4 C14 O3 O1 O2 CONECT O3 2 S H3 CONECT O1 1 S CONECT O2 1 S CONECT C13 3 C14 C12 H13 CONECT C12 3 C8 C13 C11 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C7 C10 N CONECT N 2 C9 C6 CONECT C6 3 N C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 H31C H32C CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT H7 1 C7 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H3 1 O3 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 C4 END HET 6AN 34 HETSYN 6AN 2-ANILINONAPHTHALENE-6-SULFONIC ACID HETNAM 6AN 6-[(1E)-CYCLOHEXA-2,4-DIEN-1-YLIDENEAMINO]NAPHTHALENE-2 HETNAM 2 6AN -SULFONATE FORMUL 6AN C16 H13 N1 O3 S1 RESIDUE 6AO 46 CONECT C1 4 N2 C3 C20 H1 CONECT N2 3 C1 H21N H22N CONECT C3 3 C1 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C7 H5 CONECT C6 4 C7 C8 H61C H62C CONECT C7 4 N5 C6 C22 H7 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C1 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C7 N23 H22 CONECT N23 2 C22 H23 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H5 1 N5 CONECT H7 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H23 1 N23 END HET 6AO 46 HETNAM 6AO (2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)p HETNAM 2 6AO ropan-2-yl]butanamide FORMUL 6AO C19 H23 N3 O1 RESIDUE 6AP 17 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET 6AP 17 HETSYN 6AP 2,6-DIAMINOPURINE HETNAM 6AP 9H-PURINE-2,6-DIAMINE FORMUL 6AP C5 H6 N6 RESIDUE 6AS 58 CONECT O11 1 C1 CONECT C1 3 O11 O12 C2 CONECT O12 2 C1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 C4 CONECT C6 4 C3 H3 H4 H5 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C1' H7 CONECT C1' 4 C5 C2' O1' C6' CONECT C2' 3 C1' C7' C3' CONECT C7' 4 C2' H8 H9 H10 CONECT O1' 2 C1' H11 CONECT C6' 4 C1' C8' C9' C5' CONECT C8' 4 C6' H12 H13 H14 CONECT C9' 4 C6' H15 H16 H17 CONECT C5' 4 C6' C4' H18 H19 CONECT C4' 3 C5' O4' C3' CONECT O4' 1 C4' CONECT C3' 3 C2' C4' S CONECT S 2 C3' CA1 CONECT CA1 4 S CA2 H20 H21 CONECT CA2 4 CA1 CA3 H22 H23 CONECT CA3 4 CA2 CA4 H24 H25 CONECT CA4 4 CA3 CA5 H26 H27 CONECT CA5 4 CA4 CA6 H28 H29 CONECT CA6 4 CA5 H30 H31 H32 CONECT H1 1 O12 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C7' CONECT H9 1 C7' CONECT H10 1 C7' CONECT H11 1 O1' CONECT H12 1 C8' CONECT H13 1 C8' CONECT H14 1 C8' CONECT H15 1 C9' CONECT H16 1 C9' CONECT H17 1 C9' CONECT H18 1 C5' CONECT H19 1 C5' CONECT H20 1 CA1 CONECT H21 1 CA1 CONECT H22 1 CA2 CONECT H23 1 CA2 CONECT H24 1 CA3 CONECT H25 1 CA3 CONECT H26 1 CA4 CONECT H27 1 CA4 CONECT H28 1 CA5 CONECT H29 1 CA5 CONECT H30 1 CA6 CONECT H31 1 CA6 CONECT H32 1 CA6 END HET 6AS 58 HETNAM 6AS (2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trime HETNAM 2 6AS thyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic HETNAM 3 6AS acid FORMUL 6AS C21 H32 O4 S1 RESIDUE 6AT 51 CONECT OAI 2 PBE H1 CONECT PBE 4 OAI OAH OAC OAS CONECT OAH 1 PBE CONECT OAC 2 PBE H2 CONECT OAS 2 PBE PBG CONECT PBG 4 OAS OAK OAE OAT CONECT OAK 1 PBG CONECT OAE 2 PBG H3 CONECT OAT 2 PBG PBF CONECT PBF 4 OAT OAJ OAD O5' CONECT OAJ 2 PBF H4 CONECT OAD 1 PBF CONECT O5' 2 PBF C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' O4' C3' H7 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' O2' C1' H10 CONECT O2' 2 C2' H11 CONECT C1' 4 O4' C2' N9 H12 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H13 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 S2 N1 CONECT S2 2 C2 CAA CONECT CAA 4 S2 H14 H15 H16 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H17 H18 CONECT H1 1 OAI CONECT H2 1 OAC CONECT H3 1 OAE CONECT H4 1 OAJ CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 O2' CONECT H12 1 C1' CONECT H13 1 C8 CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 N6 CONECT H18 1 N6 END HET 6AT 51 HETSYN 6AT 2-methylthio-adenosine-5'-triphosphate HETNAM 6AT 2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosph HETNAM 2 6AT ate) FORMUL 6AT C11 H18 N5 O13 P3 S1 RESIDUE 6AU 39 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C7 C5 CONECT C7 3 C6 C72 O71 CONECT C72 4 C7 H72 H72A H72B CONECT O71 1 C7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT O3' 2 C3' HO3' CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H72B 1 C72 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HO3' 1 O3' END HET 6AU 39 HETNAM 6AU 6-acetyluridine 5'-phosphate FORMUL 6AU C11 H15 N2 O10 P1 RESIDUE 6AW 78 CONECT O31 1 C30 CONECT C30 3 O31 O32 N29 CONECT O32 2 C30 C33 CONECT C33 4 O32 C34 H1 H2 CONECT C34 3 C33 S38 C35 CONECT S38 2 C34 C37 CONECT C37 3 S38 N36 H3 CONECT N36 2 C37 C35 CONECT C35 3 C34 N36 H4 CONECT N29 3 C30 C03 H5 CONECT C03 4 N29 C02 C04 H6 CONECT C02 4 C03 C01 H7 H8 CONECT C01 4 C02 H9 H10 H11 CONECT C04 4 C03 C05 H12 H13 CONECT C05 4 C04 C06 H14 H15 CONECT C06 4 C05 C07 N09 H16 CONECT C07 4 C06 C08 H17 H18 CONECT C08 4 C07 H19 H20 H21 CONECT N09 3 C06 C10 H22 CONECT C10 3 N09 O11 C12 CONECT O11 1 C10 CONECT C12 4 C10 C13 N15 H23 CONECT C13 4 C12 O14 H24 H25 CONECT O14 2 C13 H26 CONECT N15 3 C12 C16 H27 CONECT C16 3 N15 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C20 CONECT C19 4 N18 H28 H29 H30 CONECT C20 4 N18 C21 H31 H32 CONECT C21 3 C20 N28 C22 CONECT N28 2 C21 C24 CONECT C24 3 N28 C25 S23 CONECT C25 4 C24 C27 C26 H33 CONECT C27 4 C25 H34 H35 H36 CONECT C26 4 C25 H37 H38 H39 CONECT S23 2 C24 C22 CONECT C22 3 C21 S23 H40 CONECT H1 1 C33 CONECT H2 1 C33 CONECT H3 1 C37 CONECT H4 1 C35 CONECT H5 1 N29 CONECT H6 1 C03 CONECT H7 1 C02 CONECT H8 1 C02 CONECT H9 1 C01 CONECT H10 1 C01 CONECT H11 1 C01 CONECT H12 1 C04 CONECT H13 1 C04 CONECT H14 1 C05 CONECT H15 1 C05 CONECT H16 1 C06 CONECT H17 1 C07 CONECT H18 1 C07 CONECT H19 1 C08 CONECT H20 1 C08 CONECT H21 1 C08 CONECT H22 1 N09 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 O14 CONECT H27 1 N15 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H31 1 C20 CONECT H32 1 C20 CONECT H33 1 C25 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H37 1 C26 CONECT H38 1 C26 CONECT H39 1 C26 CONECT H40 1 C22 END HET 6AW 78 HETNAM 6AW 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propa HETNAM 2 6AW n-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amin HETNAM 3 6AW o}octan-3-yl]carbamate FORMUL 6AW C25 H40 N6 O5 S2 RESIDUE 6AZ 36 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H11 CONECT O2P 2 P H12 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 N7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N7 2 C6 N8 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H5 1 C5 CONECT HN3 1 N3 CONECT N8 2 N7 N9 CONECT N9 1 N8 CONECT H11 1 O1P CONECT H12 1 O2P END HET 6AZ 36 HETSYN 6AZ 6-AZIDO-UMP HETNAM 6AZ 6-azidouridine 5'-(dihydrogen phosphate) FORMUL 6AZ C9 H12 N5 O9 P1 RESIDUE 6B4 54 CONECT CAA 4 SAT H1 H2 H3 CONECT SAT 2 CAA CAY CONECT CAY 3 SAT CAG CAZ CONECT CAG 3 CAY CAE H4 CONECT CAE 3 CAG CAF H5 CONECT CAF 3 CAE CAH H6 CONECT CAH 3 CAF CAZ H7 CONECT CAZ 3 CAY CAH CBA CONECT CBA 4 CAZ CAP N1 H8 CONECT CAP 4 CBA CAM H9 H10 CONECT CAM 4 CAP CAQ H11 H12 CONECT CAQ 4 CAM N1 H13 H14 CONECT N1 3 CBA CAQ C CONECT C 3 N1 O CA CONECT O 1 C CONECT CA 4 C N H15 H16 CONECT N 3 CA CAU H17 CONECT CAU 3 N OAC N2 CONECT OAC 1 CAU CONECT N2 3 CAU CAO H24 CONECT CAO 4 N2 CAX H18 H19 CONECT CAX 3 CAO CAK CAL CONECT CAK 3 CAX CAI H20 CONECT CAI 3 CAK CAW H21 CONECT CAW 3 CAI N3 CAJ CONECT N3 3 CAW H25 H26 CONECT CAJ 3 CAW CAL H22 CONECT CAL 3 CAX CAJ H23 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAG CONECT H5 1 CAE CONECT H6 1 CAF CONECT H7 1 CAH CONECT H8 1 CBA CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAM CONECT H12 1 CAM CONECT H13 1 CAQ CONECT H14 1 CAQ CONECT H15 1 CA CONECT H16 1 CA CONECT H17 1 N CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 CAK CONECT H21 1 CAI CONECT H22 1 CAJ CONECT H23 1 CAL CONECT H24 1 N2 CONECT H25 1 N3 CONECT H26 1 N3 END HET 6B4 54 HETNAM 6B4 1-(4-aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)pheny HETNAM 2 6B4 l]pyrrolidin-1-yl}-2-oxoethyl)urea FORMUL 6B4 C21 H26 N4 O2 S1 RESIDUE 6BC 29 CONECT CL17 1 C16 CONECT C16 3 CL17 N18 C8 CONECT N18 2 C16 C4 CONECT C4 3 N18 N5 C1 CONECT C8 3 C16 C6 C9 CONECT C6 3 C8 O7 N5 CONECT O7 2 C6 H7 CONECT N5 3 C4 C6 N19 CONECT N19 2 N5 C20 CONECT C20 3 N19 C1 H20 CONECT C1 3 C4 C20 C2 CONECT C2 2 C1 N3 CONECT N3 1 C2 CONECT C9 4 C8 C10 H91C H92C CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H20 1 C20 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H7 1 O7 END HET 6BC 29 HETNAM 6BC 5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrim HETNAM 2 6BC idine-3-carbonitrile FORMUL 6BC C14 H9 Cl1 N4 O1 RESIDUE 6BD 36 CONECT CAQ 3 CAH CAS CAP CONECT CAH 3 CAQ CAD HAH CONECT CAD 3 CAH CAF HAD CONECT CAF 3 CAD CAJ HAF CONECT CAJ 3 CAF CAS HAJ CONECT CAS 3 CAQ CAJ CAT CONECT CAT 3 CAS CAK CAR CONECT CAK 3 CAT CAG HAK CONECT CAG 3 CAK CAE HAG CONECT CAE 3 CAG CAI HAE CONECT CAI 3 CAE CAR HAI CONECT CAR 3 CAT CAI CAP CONECT CAP 3 CAQ CAR NAM CONECT NAM 2 CAP OAN CONECT OAN 2 NAM CAL CONECT CAL 4 OAN CAU HAL HALA CONECT CAU 4 CAL CAA CAO HAU CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAO 3 CAU OAC OAB CONECT OAC 1 CAO CONECT OAB 2 CAO HOAB CONECT HAH 1 CAH CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAU 1 CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB END HET 6BD 36 HETSYN 6BD (S)-3-(9H-fluoren-9-ylideneaminooxy)-2-methylpropanoic HETSYN 2 6BD acid HETNAM 6BD (2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropano HETNAM 2 6BD ic acid FORMUL 6BD C17 H15 N1 O3 RESIDUE 6BG 23 CONECT BR6 1 C6 CONECT C6 4 BR6 C5 H1 H2 CONECT C5 4 C6 O5 C4 H3 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H4 CONECT O1 2 C1 H5 CONECT C4 4 C5 O4 C3 H6 CONECT O4 2 C4 H7 CONECT C3 4 C4 O3 C2 H8 CONECT O3 2 C3 H9 CONECT C2 4 C1 C3 O2 H10 CONECT O2 2 C2 H11 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C5 CONECT H4 1 C1 CONECT H5 1 O1 CONECT H6 1 C4 CONECT H7 1 O4 CONECT H8 1 C3 CONECT H9 1 O3 CONECT H10 1 C2 CONECT H11 1 O2 END HET 6BG 23 HETNAM 6BG 6-bromo-6-deoxy-beta-D-glucopyranose FORMUL 6BG C6 H11 Br1 O5 RESIDUE 6BP 7 CONECT BR1 1 PT CONECT BR2 1 PT CONECT BR3 1 PT CONECT BR4 1 PT CONECT BR5 1 PT CONECT BR6 1 PT END HET 6BP 7 HETNAM 6BP HEXABROMOPLATINATE(IV) FORMUL 6BP Br6 Pt1 2- RESIDUE 6C3 37 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C7 3 C2 C8 C15 CONECT C8 3 C7 C9 C17 CONECT C9 3 C8 N1 O1 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C7 C10 C14 CONECT C16 3 C17 C18 H16 CONECT C19 4 C18 H191 H192 H193 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C1 C9 HN1 CONECT CL1 1 C4 CONECT O1 1 C9 CONECT C17 3 C8 C16 O2 CONECT O2 2 C17 N2 CONECT N2 2 O2 C18 CONECT C18 3 C16 C19 N2 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 END HET 6C3 37 HETNAM 6C3 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1 HETNAM 2 6C3 H)-ONE FORMUL 6C3 C19 H13 Cl1 N2 O2 RESIDUE 6C6 50 CONECT C65 4 C64 C61 H1 H2 CONECT C64 4 C65 C63 H3 H4 CONECT C63 4 C64 C62 H5 H6 CONECT C62 4 C63 C61 H7 H8 CONECT C61 4 C65 C62 N6 H9 CONECT N6 3 C61 C6 H10 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H12 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H13 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H14 CONECT O2' 2 C2' H15 CONECT C3' 4 C2' O3' C4' H16 CONECT O3' 2 C3' H17 CONECT C4' 4 O4' C3' C5' H18 CONECT C5' 4 C4' O5' H19 H20 CONECT O5' 2 C5' PA CONECT PA 4 O5' OA2 OA3 OA1 CONECT OA2 2 PA H21 CONECT OA3 1 PA CONECT OA1 2 PA H22 CONECT H1 1 C65 CONECT H2 1 C65 CONECT H3 1 C64 CONECT H4 1 C64 CONECT H5 1 C63 CONECT H6 1 C63 CONECT H7 1 C62 CONECT H8 1 C62 CONECT H9 1 C61 CONECT H10 1 N6 CONECT H11 1 C2 CONECT H12 1 C8 CONECT H13 1 C1' CONECT H14 1 C2' CONECT H15 1 O2' CONECT H16 1 C3' CONECT H17 1 O3' CONECT H18 1 C4' CONECT H19 1 C5' CONECT H20 1 C5' CONECT H21 1 OA2 CONECT H22 1 OA1 END HET 6C6 50 HETNAM 6C6 N-cyclopentyladenosine 5'-(dihydrogen phosphate) FORMUL 6C6 C15 H22 N5 O7 P1 RESIDUE 6CA 70 CONECT O35 1 C33 CONECT C33 3 O35 O34 C32 CONECT O34 2 C33 H34 CONECT C32 3 C33 C36 C31 CONECT C36 3 C32 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C31 H39 CONECT C31 3 C32 C39 N30 CONECT N30 3 C31 C27 H30 CONECT C27 3 N30 C28 C26 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C24 H29 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C29 C25 O23 CONECT O23 2 C24 C22 CONECT C22 4 O23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C11 CONECT C11 3 O16 C12 C10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 C5 CONECT C5 3 C8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 C1 CONECT C1 3 C2 O14 O15 CONECT O14 2 C1 H14 CONECT O15 1 C1 CONECT H34 1 O34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H30 1 N30 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H14 1 O14 END HET 6CA 70 HETNAM 6CA 4'-{6-[4-(2-CARBOXYPHENYLAMINO)-PHENOXY]-HEXYLOXY}-BIPH HETNAM 2 6CA ENYL-4-CARBOXYLIC ACID FORMUL 6CA C32 H31 N1 O6 RESIDUE 6CF 46 CONECT N1 3 C2 C6 C1' CONECT P1 4 O1A O2A C3A O5' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT P2 4 O1B O2B C3A O3B CONECT N3 2 C2 C4 CONECT P3 4 O1G O2G O3B O3G CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT F1A 1 C3A CONECT O1A 2 P1 HO1A CONECT O1B 1 P2 CONECT O1G 2 P3 HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT F2A 1 C3A CONECT O2A 1 P1 CONECT O2B 2 P2 HO2B CONECT O2G 2 P3 HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3A 4 P1 P2 F1A F2A CONECT O3B 2 P2 P3 CONECT O3G 1 P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1 C5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO2B 1 O2B CONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 6CF 46 HETNAM 6CF 2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)p HETNAM 2 6CF hosphoryl]methyl}(hydroxy)phosphoryl]cytidine FORMUL 6CF C10 H16 F2 N3 O12 P3 RESIDUE 6CL 28 CONECT N 3 CA H2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD CZ NZ HE CONECT CZ 3 CE OH1 OH2 CONECT OH1 1 CZ CONECT OH2 2 CZ HH2 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 CE CONECT HH2 1 OH2 CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HXT 1 OXT END HET 6CL 28 HETNAM 6CL 6-CARBOXYLYSINE FORMUL 6CL C7 H15 N2 O4 1+ RESIDUE 6CM 75 CONECT O19 1 C19 CONECT C19 3 O19 N2 C20 CONECT N2 3 C19 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O3 2 C3 HO3 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO3 1 O3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET 6CM 75 HETSYN 6CM C6-CERAMIDE, N-HEXANOYL-D-ERYTHRO-SPHINGOSINE, (2S,3R,4 HETSYN 2 6CM E)-2-HEXANOYLAMINOOCTADEC-4-ENE-1,3-DIOL, (2S,3R,4E)-2- HETSYN 3 6CM HEXANOYLAMINO-1,3-OCTADEC-4-ENEDIOL HETNAM 6CM N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)HEXANAMIDE FORMUL 6CM C24 H47 N1 O3 RESIDUE 6CN 35 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 C7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C7 2 C6 N8 CONECT N8 1 C7 CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H5 1 C5 CONECT HN3 1 N3 END HET 6CN 35 HETNAM 6CN 6-cyanouridine 5'-phosphate FORMUL 6CN C10 H12 N3 O9 P1 RESIDUE 6CP 45 CONECT C2 3 N1 N3 N2 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 CL1 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 3 C8 C5 H7 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT CL1 1 C19 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H7 1 N7 CONECT H2 1 N2 CONECT H18 1 C18 END HET 6CP 45 HETNAM 6CP 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE FORMUL 6CP C18 H20 Cl1 N5 O1 RESIDUE 6CR 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N20 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 CL1 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT CL1 1 C6 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT N20 3 C2 HN20 HN2A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET 6CR 32 HETNAM 6CR 6-chloro-9-(beta-D-ribofuranosyl)-9H-purin-2-amine FORMUL 6CR C10 H12 Cl1 N5 O4 RESIDUE 6CS 21 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 2 CA CAI CONECT CAI 3 N CAA NAG CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT NAG 3 CAI CG2 HN CONECT CG2 4 NAG CB HG21 HG22 CONECT CB 4 CA CG2 OG1 HB CONECT OG1 2 CB HOG1 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN 1 NAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HB 1 CB CONECT HOG1 1 OG1 END HET 6CS 21 HETNAM 6CS (4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE HETNAM 2 6CS -4-CARBOXYLIC ACID FORMUL 6CS C6 H10 N2 O3 RESIDUE 6CT 41 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HO1P CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' C' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' N1 C' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT C' 4 C4' C1' CM' H' CONECT CM' 4 C' HM'1 HM'2 HM'3 CONECT HO1P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT H' 1 C' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET 6CT 41 HETNAM 6CT PHOSPHORIC ACID MONO-[5-HYDROXYMETHYL-2-METHYL-3-THYMIN HETNAM 2 6CT YL-CYCLOPENTYLMETHYL]ESTER GROUP FORMUL 6CT C12 H19 N2 O7 P1 RESIDUE 6CW 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE1 3 CE2 CD1 HE1 CONECT CD1 3 CG NE1 HD1 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CLL CZ3 CONECT CLL 1 CH2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE3 1 CE3 CONECT HE1 1 NE1 CONECT HD1 1 CD1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT END HET 6CW 27 HETNAM 6CW 6-CHLORO-L-TRYPTOPHAN FORMUL 6CW C11 H11 Cl1 N2 O2 RESIDUE 6DE 34 CONECT O14 1 C13 CONECT C13 3 O14 O15 C12 CONECT O15 2 C13 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C12 3 C13 C18 C10 CONECT C18 3 C12 C19 N1 CONECT C19 4 C18 H191 H192 H193 CONECT C10 3 C12 C11 N9 CONECT C11 4 C10 H111 H112 H113 CONECT N9 2 C10 N1 CONECT N1 3 C18 N9 C2 CONECT C2 3 N1 C3 C8 CONECT C3 3 C2 CL4 C5 CONECT CL4 1 C3 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 H8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET 6DE 34 HETNAM 6DE 1-(2-CHLOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLI HETNAM 2 6DE C ACID ETHYL ESTER FORMUL 6DE C14 H15 Cl1 N2 O2 RESIDUE 6DH 28 CONECT F01 1 C01 CONECT F02 1 C01 CONECT F 1 C01 CONECT C01 4 F01 F02 F C07 CONECT O 2 C02 H1 CONECT C02 4 O C03 H2 H3 CONECT C03 4 C02 C04 H4 H5 CONECT C04 4 C03 C05 H6 H7 CONECT N01 3 C05 C10 H8 CONECT C05 3 C04 N01 N CONECT C06 3 C07 C09 H9 CONECT N 2 C05 C CONECT C07 3 C01 C06 C08 CONECT C08 3 C07 C10 H11 CONECT C09 3 C06 C H12 CONECT C10 3 N01 C08 C CONECT C 3 N C09 C10 CONECT H1 1 O CONECT H2 1 C02 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 N01 CONECT H9 1 C06 CONECT H11 1 C08 CONECT H12 1 C09 END HET 6DH 28 HETNAM 6DH 3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol FORMUL 6DH C11 H11 F3 N2 O1 RESIDUE 6DJ 37 CONECT O2 2 C2 H1 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H4 CONECT C1 4 C2 N5 H5 H6 CONECT N5 3 C1 C5 C7 CONECT C5 4 N5 C4 C6 H7 CONECT C4 4 C3 C5 O4 H8 CONECT O4 2 C4 H9 CONECT S6 2 C6 C7 CONECT C6 4 C5 S6 H10 H11 CONECT C7 3 N5 S6 N8 CONECT N8 2 C7 C9 CONECT C9 4 N8 C10 H12 H13 CONECT C10 4 C9 C11 H14 H15 CONECT C11 4 C10 C12 H16 H17 CONECT C12 4 C11 H18 H19 H20 CONECT H1 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 O3 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C5 CONECT H8 1 C4 CONECT H9 1 O4 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C12 END HET 6DJ 37 HETNAM 6DJ (3Z,6S,7R,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[ HETNAM 2 6DJ 3,4-a]pyridine-6,7,8-triol FORMUL 6DJ C11 H20 N2 O3 S1 RESIDUE 6DR 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAN CONECT C5 3 C4 C6 CAF CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAN HAA HAAA HAAB CONECT CAB 4 OAS HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT CAE 2 CAF CAO CONECT CAF 2 C5 CAE CONECT CAG 3 CAI NAP HAG CONECT CAH 3 CAJ NAP HAH CONECT CAI 3 CAG CAV HAI CONECT CAJ 3 CAH CAV HAJ CONECT CAK 3 CAL CAW HAK CONECT CAL 3 CAK CAZ HAL CONECT CAM 3 CAW CAX HAM CONECT CAN 4 C4 CAA HAN HANA CONECT CAO 4 CAE CAX HAO HAOA CONECT NAP 2 CAG CAH CONECT OAS 2 CAB CAZ CONECT CAV 3 CAI CAJ CAW CONECT CAW 3 CAK CAM CAV CONECT CAX 3 CAM CAO CAZ CONECT CAZ 3 CAL OAS CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO END HET 6DR 48 HETNAM 6DR 6-ethyl-5-{3-[2-methoxy-5-(pyridin-4-yl)phenyl]prop-1-y HETNAM 2 6DR n-1-yl}pyrimidine-2,4-diamine FORMUL 6DR C21 H21 N5 O1 RESIDUE 6DS 74 CONECT C1 3 C2 C6 O62 CONECT O1 2 C64 H1 CONECT C2 3 C1 C3 C34 CONECT O2 2 C16 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C7 3 C28 C43 H6 CONECT C8 4 C44 F2 F1 F3 CONECT C9 4 C27 H7 H8 H9 CONECT C10 4 C4 C11 C12 C13 CONECT C11 3 C10 C26 C30 CONECT C12 4 C10 C20 H10 H11 CONECT C13 4 C10 C14 H12 H13 CONECT C14 4 C13 H14 H15 H16 CONECT C16 3 O2 C17 O71 CONECT C17 4 C16 C67 H17 H18 CONECT C20 4 C12 H19 H20 H21 CONECT C26 3 C11 C27 H22 CONECT C27 3 C9 C26 C28 CONECT C28 3 C7 C27 C29 CONECT C29 3 C28 C30 H23 CONECT C30 3 C11 C29 H24 CONECT C34 4 C2 H25 H26 H27 CONECT C43 3 C7 C44 H28 CONECT C44 4 C8 C43 O47 C48 CONECT O47 2 C44 H29 CONECT C48 4 C44 F6 F5 F4 CONECT O62 2 C1 C63 CONECT C63 4 O62 C64 H30 H31 CONECT C64 4 O1 C63 C67 H32 CONECT C67 4 C17 C64 H33 H34 CONECT O71 1 C16 CONECT F2 1 C8 CONECT F1 1 C8 CONECT F3 1 C8 CONECT F6 1 C48 CONECT F5 1 C48 CONECT F4 1 C48 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C26 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H25 1 C34 CONECT H26 1 C34 CONECT H27 1 C34 CONECT H28 1 C43 CONECT H29 1 O47 CONECT H30 1 C63 CONECT H31 1 C63 CONECT H32 1 C64 CONECT H33 1 C67 CONECT H34 1 C67 END HET 6DS 74 HETNAM 6DS (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[(1E)-4,4,4 HETNAM 2 6DS -trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]p HETNAM 3 6DS henyl}pentan-3-yl)phenoxy]pentanoic acid FORMUL 6DS C29 H34 F6 O5 RESIDUE 6E5 69 CONECT S01 2 C02 C05 CONECT C02 3 S01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 S01 C04 C06 CONECT C06 3 C05 N07 N08 CONECT N07 3 C06 C11 HN07 CONECT N08 2 C06 HN08 CONECT N1' 3 C2' C5' HN1' CONECT C11 3 N07 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 4 C15 O18 H17 H17A CONECT O18 2 C17 C19 CONECT C19 4 O18 C2' H19 H19A CONECT C2' 4 N1' C19 C3' H2' CONECT S21 2 C22 C25 CONECT C22 3 S21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 S21 C24 C26 CONECT C26 3 C25 N27 N28 CONECT N27 3 C26 C31 HN27 CONECT N28 2 C26 HN28 CONECT C3' 4 C2' C4' H3' H3'A CONECT C30 3 C31 C35 H30 CONECT C31 3 N27 C30 C32 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 C37 CONECT C37 4 C35 O38 H37 H37A CONECT O38 2 C37 C4' CONECT C4' 4 C3' O38 C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT HN07 1 N07 CONECT HN08 1 N08 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H2' 1 C2' CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN28 1 N28 CONECT HN27 1 N27 CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 6E5 69 HETNAM 6E5 N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl HETNAM 2 6E5 ]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phe HETNAM 3 6E5 nyl]thiophene-2-carboximidamide FORMUL 6E5 C29 H31 N5 O2 S2 RESIDUE 6EA 51 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C11 3 C4 C12 N16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 N16 C22 CONECT N16 2 C11 C15 CONECT C19 3 C14 C20 O25 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C15 N21 H22 CONECT O25 2 C19 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 N30 C31 H27 CONECT N30 3 C27 H301 H302 CONECT C31 4 C27 C33 H311 H312 CONECT C33 3 C31 C36 C39 CONECT C36 3 C33 N37 H36 CONECT N37 3 C36 C38 H37 CONECT C38 3 N37 C39 C43 CONECT C39 3 C33 C38 C46 CONECT C43 3 C38 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C39 C45 H46 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H36 1 C36 CONECT H37 1 N37 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 END HET 6EA 51 HETNAM 6EA (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAP HETNAM 2 6EA HTYRIDIN-5-YLOXY)-EHYLAMINE FORMUL 6EA C24 H21 N5 O1 RESIDUE 6F0 17 CONECT OAB 1 CAH CONECT CAH 3 OAB OAC CAK CONECT OAC 2 CAH H1 CONECT CAK 3 CAH CAJ CAI CONECT CAJ 3 CAK FAD CAG CONECT FAD 1 CAJ CONECT CAG 3 CAJ CAE H2 CONECT CAE 3 CAG CAF H3 CONECT CAF 3 CAE CAI H4 CONECT CAI 3 CAK CAF NAA CONECT NAA 3 CAI H5 H6 CONECT H1 1 OAC CONECT H2 1 CAG CONECT H3 1 CAE CONECT H4 1 CAF CONECT H5 1 NAA CONECT H6 1 NAA END HET 6F0 17 HETSYN 6F0 6-fluoroanthranilate HETNAM 6F0 2-azanyl-6-fluoranyl-benzoic acid FORMUL 6F0 C7 H6 F1 N1 O2 RESIDUE 6FA 87 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A O6 C7 CONECT O6 2 C6 HO6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P PA CONECT PA 4 O3P O1A O2A O5B CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4X CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5X CONECT C5X 3 N7A C6A C4X CONECT C6A 3 C5X N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4X CONECT C4X 3 N9A C5X N3A CONECT HN3 1 N3 CONECT HO6 1 O6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A END HET 6FA 87 HETNAM 6FA 6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE FORMUL 6FA C27 H33 N9 O16 P2 RESIDUE 6FC 40 CONECT OP1 2 P H1 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4'1 CONECT C3' 4 C4' O3' C2' H3'1 CONECT O3' 2 C3' H2 CONECT C7' 4 F1' F2' F3' S2' CONECT F1' 1 C7' CONECT F2' 1 C7' CONECT F3' 1 C7' CONECT C2' 4 C3' S2' C1' H2'1 CONECT S2' 2 C7' C2' CONECT C1' 4 C2' O4' N1 H1'1 CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H61 CONECT C5 3 C6 C4 H51 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H41 H42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT OP2 2 P H3 CONECT H1 1 OP1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H3'1 1 C3' CONECT H2 1 O3' CONECT H2'1 1 C2' CONECT H1'1 1 C1' CONECT H61 1 C6 CONECT H51 1 C5 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H3 1 OP2 CONECT OP3 2 P H5 CONECT H4 1 P CONECT H5 1 OP3 END HET 6FC 40 HETNAM 6FC 2'-trifluoromethylthio-2'-deoxycytidine FORMUL 6FC C10 H15 F3 N3 O7 P1 S1 RESIDUE 6FL 22 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT FAC 1 CD1 CONECT FAD 1 CD1 CONECT FAE 1 CD1 CONECT FAF 1 CD2 CONECT FAG 1 CD2 CONECT FAH 1 CD2 CONECT CD1 4 CG FAC FAD FAE CONECT CD2 4 CG FAF FAG FAH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HXT 1 OXT END HET 6FL 22 HETNAM 6FL 5,5,5,5',5',5'-hexafluoro-L-leucine FORMUL 6FL C6 H7 F6 N1 O2 RESIDUE 6FP 19 CONECT O9 1 C9 CONECT C9 3 O9 C6 H2 CONECT C6 3 C9 N5 C7 CONECT N5 2 C6 C4A CONECT C4A 3 N5 C4 C8A CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H4 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H5 H6 CONECT N1 2 C2 C8A CONECT C8A 3 C4A N1 N8 CONECT N8 2 C8A C7 CONECT C7 3 C6 N8 H7 CONECT H2 1 C9 CONECT H4 1 N3 CONECT H5 1 N2 CONECT H6 1 N2 CONECT H7 1 C7 END HET 6FP 19 HETSYN 6FP 6-formylpterin HETNAM 6FP 2-amino-4-oxo-3,4-dihydropteridine-6-carbaldehyde FORMUL 6FP C7 H5 N5 O2 RESIDUE 6FU 39 CONECT OP1 2 P H1 CONECT OP2 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' S2' C1' H8 CONECT S2' 2 C2' C7' CONECT C7' 4 S2' F1' F2' F3' CONECT F1' 1 C7' CONECT F2' 1 C7' CONECT F3' 1 C7' CONECT C1' 4 O4' C2' N1 H9 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H10 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H11 CONECT C6 3 N1 C5 H12 CONECT H1 1 OP1 CONECT H2 1 OP2 CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 C1' CONECT H10 1 N3 CONECT H11 1 C5 CONECT H12 1 C6 CONECT OP3 2 P H14 CONECT H13 1 P CONECT H14 1 OP3 END HET 6FU 39 HETNAM 6FU 2'-trifluoromethylthio-2'-deoxyuridine FORMUL 6FU C10 H14 F3 N2 O8 P1 S1 RESIDUE 6GB 50 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H7 CONECT O3P 2 P H8 CONECT P 4 O3P O1P O2P O6 CONECT O1P 2 P H9 CONECT O2P 1 P CONECT O6 2 C6 P CONECT O5 2 C1 C5 CONECT O1 2 C1 C6' CONECT O4 2 C4 H10 CONECT O3 2 C3 H11 CONECT O2 2 C2 H12 CONECT C1' 4 O1' C2' O5' H13 CONECT O1' 2 C1' H14 CONECT C2' 4 C1' O2' C3' H15 CONECT O2' 2 C2' H16 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C4' C6' H17 CONECT C4' 4 C5' O4' C3' H18 CONECT O4' 2 C4' H19 CONECT C3' 4 C2' C4' O3' H20 CONECT O3' 2 C3' H21 CONECT C6' 4 O1 C5' H22 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 O3P CONECT H9 1 O1P CONECT H10 1 O4 CONECT H11 1 O3 CONECT H12 1 O2 CONECT H13 1 C1' CONECT H14 1 O1' CONECT H15 1 C2' CONECT H16 1 O2' CONECT H17 1 C5' CONECT H18 1 C4' CONECT H19 1 O4' CONECT H20 1 C3' CONECT H21 1 O3' CONECT H22 1 C6' CONECT H23 1 C6' END HET 6GB 50 HETSYN 6GB gentiobiose 6-phosphate HETNAM 6GB 6-O-(6-O-phosphono-beta-D-glucopyranosyl)-beta-D-glucop HETNAM 2 6GB yranose FORMUL 6GB C12 H23 O14 P1 RESIDUE 6GJ 38 CONECT C1 4 O1 C2 N5 H1 CONECT O1 2 C1 H2 CONECT C2 4 C1 O2 C3 H3 CONECT O2 2 C2 H4 CONECT N5 3 C1 C7 C5 CONECT C7 3 N5 N8 S6 CONECT N8 2 C7 C9 CONECT C9 4 N8 C10 H5 H6 CONECT C10 4 C9 C11 H7 H8 CONECT C11 4 C10 C12 H9 H10 CONECT C12 4 C11 H11 H12 H13 CONECT S6 2 C7 C6 CONECT C6 4 S6 C5 H14 H15 CONECT C5 4 N5 C6 C4 H16 CONECT C4 4 C5 O4 C3 H17 CONECT O4 2 C4 H18 CONECT C3 4 C2 C4 O3 H19 CONECT O3 2 C3 H20 CONECT H1 1 C1 CONECT H2 1 O1 CONECT H3 1 C2 CONECT H4 1 O2 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C5 CONECT H17 1 C4 CONECT H18 1 O4 CONECT H19 1 C3 CONECT H20 1 O3 END HET 6GJ 38 HETNAM 6GJ (3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazo HETNAM 2 6GJ lo[3,4-a]pyridine-5,6,7,8-tetrol FORMUL 6GJ C11 H20 N2 O4 S1 RESIDUE 6GL 25 CONECT PBN 4 OP1 OP2 OD OP3 CONECT OP1 1 PBN CONECT OP2 2 PBN H9 CONECT OD 2 PBN CD CONECT CD 4 OD CG H10 H11 CONECT CG 4 CD CB H12 H13 CONECT CB 4 CG CA H14 H15 CONECT CA 4 CB C N H16 CONECT C 3 CA OXT O CONECT OXT 2 C H17 CONECT O 1 C CONECT N 3 CA H18 H1 CONECT H9 1 OP2 CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 CG CONECT H13 1 CG CONECT H14 1 CB CONECT H15 1 CB CONECT H16 1 CA CONECT H17 1 OXT CONECT H18 1 N CONECT H1 1 N CONECT OP3 2 PBN HOP3 CONECT HOP3 1 OP3 END HET 6GL 25 HETNAM 6GL 5-(phosphonooxy)-L-norvaline FORMUL 6GL C5 H12 N1 O6 P1 RESIDUE 6GO 19 CONECT C6A 4 O6 H6A H6AA H6AB CONECT O6 2 C6A C6 CONECT C6 3 O6 N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 HN2 HN2A CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT H8 1 C8 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN7 1 N7 END HET 6GO 19 HETSYN 6GO 6-methoxy-7H-purin-2-amine HETNAM 6GO 6-O-methylguanine FORMUL 6GO C6 H7 N5 O1 RESIDUE 6GP 33 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 C8 CONECT O7 1 C7 CONECT C8 3 C7 O8 O9 CONECT O8 1 C8 CONECT C9 4 O9 H91 H92 H93 CONECT O9 2 C8 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET 6GP 33 HETNAM 6GP METHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE FORMUL 6GP C9 H15 N1 O8 RESIDUE 6GS 41 CONECT C2 3 N3 N1 O2 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H2 CONECT F 1 C2' CONECT C2' 4 F C2M C1' C3' CONECT C2M 4 C2' H3 H4 H5 CONECT C1' 4 C2' N1 O4' H6 CONECT N1 3 C2 C1' C6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C6 3 C5 N1 H7 CONECT O4' 2 C1' C4' CONECT C3' 4 C2' O3' C4' H8 CONECT O3' 2 C3' H9 CONECT C4' 4 O4' C3' C5' H10 CONECT C5' 4 C4' O5' H11 H12 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H14 CONECT O3A 2 PA PB CONECT PB 4 O3A O3B O1B O2B CONECT O3B 2 PB H15 CONECT O1B 1 PB CONECT O2B 2 PB H17 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C2M CONECT H4 1 C2M CONECT H5 1 C2M CONECT H6 1 C1' CONECT H7 1 C6 CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H14 1 O2A CONECT H15 1 O3B CONECT H17 1 O2B END HET 6GS 41 HETNAM 6GS 2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen dip HETNAM 2 6GS hosphate) FORMUL 6GS C10 H15 F1 N2 O11 P2 RESIDUE 6GU 15 CONECT CL6 1 C6 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 CL6 N1 C5 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 HN9 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT HN9 1 N9 END HET 6GU 15 HETSYN 6GU 6-chloro-9H-purin-2-amine HETNAM 6GU 6-chloroguanine FORMUL 6GU C5 H4 Cl1 N5 RESIDUE 6H6 24 CONECT O 1 C11 CONECT N1 3 C2 C8 C9 CONECT O1 1 C2 CONECT C2 3 N1 O1 O2 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C3 C7 CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 O C10 OXT CONECT OXT 2 C11 HXT CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HXT 1 OXT END HET 6H6 24 HETNAM 6H6 3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid FORMUL 6H6 C10 H9 N1 O4 RESIDUE 6HA 39 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C6' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' C6' N9 H1' CONECT C6' 4 O4' C1' H6'1 H6'2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET 6HA 39 HETNAM 6HA 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(ADENIN-9-YL)-6'-O-PHOSP HETNAM 2 6HA HORYL-D-ARABINO-HEXITOL FORMUL 6HA C11 H16 N5 O6 P1 RESIDUE 6HB 47 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CA HN CONECT CA 4 N6 CB HA1 HA2 CONECT CB 4 CA OB CC HB CONECT OB 2 CB HOB CONECT CC 3 CB CD HC CONECT CD 3 CC HD2 HD1 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' H4 CONECT H3 1 OP2 CONECT H5'' 1 C5' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN 1 N6 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT HC 1 CC CONECT HD2 1 CD CONECT HD1 1 CD CONECT H2 1 C2 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H4 1 O3' CONECT OP3 2 P H1 CONECT H1 1 OP3 END HET 6HB 47 HETNAM 6HB 2'-deoxy-N-[(2S)-2-hydroxybut-3-en-1-yl]adenosine 5'-(d HETNAM 2 6HB ihydrogen phosphate) FORMUL 6HB C14 H20 N5 O7 P1 RESIDUE 6HC 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C6' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' C6' N1 H1' CONECT C6' 4 O4' C1' H6'1 H6'2 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 6HC 37 HETNAM 6HC 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(CYTOSIN-1-YL)-6'-O-PHOS HETNAM 2 6HC PHORYL-D-ARABINO-HEXITOL FORMUL 6HC C10 H16 N3 O7 P1 RESIDUE 6HE 69 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA HO1A CONECT O2A 1 CGA CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D HAD1 HAD2 HAD3 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HO1A 1 O1A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD END HET 6HE 69 HETNAM 6HE 6-METHY-6-DEPROPIONATEHEMIN FORMUL 6HE C32 H30 Fe1 N4 O2 RESIDUE 6HG 40 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C6' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' C6' N9 H1' CONECT C6' 4 O4' C1' H6'1 H6'2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET 6HG 40 HETNAM 6HG 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(GUANIN-9-YL)-6'-O-PHOSP HETNAM 2 6HG HORYL-D-ARABINO-HEXITOL FORMUL 6HG C11 H16 N5 O7 P1 RESIDUE 6HI 68 CONECT N3 2 C5 C2 CONECT C4 4 C6 H4 H4A H4B CONECT C5 3 N3 C12 C27 CONECT C6 4 C4 C13 N4 H6 CONECT C7 4 C8 C12 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 C9 C11 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C30 C18 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C27 H21 CONECT C24 3 C21 C30 H24 CONECT C26 3 C23 C32 H26 CONECT F2 1 C29 CONECT C29 3 C20 F2 C23 CONECT C23 3 C26 C29 H23 CONECT C32 3 C17 C26 C1 CONECT C1 4 C32 N2 H1 H1A CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 O2 C2 CONECT O2 1 C3 CONECT C2 3 N3 C3 N4 CONECT N4 3 C6 C2 C12 CONECT C12 3 C5 C7 N4 CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT F1 1 C30 CONECT C18 3 C15 C27 H18 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H35 H35A CONECT C36 3 C35 O7 O6 CONECT O7 1 C36 CONECT O6 2 C36 HO6 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO6 1 O6 END HET 6HI 68 HETNAM 6HI (3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophe HETNAM 2 6HI nyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyh HETNAM 3 6HI eptanoic acid FORMUL 6HI C27 H31 F2 N3 O5 RESIDUE 6HK 45 CONECT O2 1 C13 CONECT C13 3 O2 N2 C12 CONECT N2 3 C13 C14 H9 CONECT C14 3 N2 C6 C15 CONECT C6 3 C14 C5 N1 CONECT C5 3 C6 C4 H4 CONECT C4 3 C5 C3 H3 CONECT C15 3 C14 C3 H10 CONECT C3 3 C4 C15 C2 CONECT C2 4 C3 C1 H1 H2 CONECT C1 3 C2 O3 O1 CONECT O3 2 C1 C20 CONECT C20 4 O3 H203 H202 H201 CONECT O1 1 C1 CONECT C12 3 C13 C7 C11 CONECT C7 3 C12 N1 C8 CONECT N1 3 C6 C7 H5 CONECT C11 3 C12 C10 H8 CONECT C10 3 C11 C9 H7 CONECT C9 3 C10 C8 C16 CONECT C8 3 C7 C9 H6 CONECT C16 3 C9 N4 C17 CONECT N4 3 C16 C19 C18 CONECT C19 4 N4 H193 H191 H192 CONECT C18 3 N4 N3 H12 CONECT N3 2 C18 C17 CONECT C17 3 C16 N3 H11 CONECT H9 1 N2 CONECT H4 1 C5 CONECT H3 1 C4 CONECT H10 1 C15 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H203 1 C20 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H5 1 N1 CONECT H8 1 C11 CONECT H7 1 C10 CONECT H6 1 C8 CONECT H193 1 C19 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H12 1 C18 CONECT H11 1 C17 END HET 6HK 45 HETNAM 6HK methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihy HETNAM 2 6HK dro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate FORMUL 6HK C20 H18 N4 O3 RESIDUE 6HN 24 CONECT N1 3 CE O2 O1 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 N1 CD HE HEA CONECT O2 1 N1 CONECT O1 1 N1 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HXT 1 OXT END HET 6HN 24 HETNAM 6HN 6-nitro-L-norleucine FORMUL 6HN C6 H12 N2 O4 RESIDUE 6HS 67 CONECT C11 4 C21 O11 O51 H1 CONECT C12 4 C22 C62 N12 H2 CONECT C13 4 C23 O53 O62 H3 CONECT C21 4 C11 C31 N21 H4 CONECT C22 4 C12 C32 H5 H6 CONECT C23 4 C13 C33 O23 H7 CONECT C31 4 C21 C41 H8 H9 CONECT C32 4 C22 C42 N32 H10 CONECT C33 4 C23 C43 N33 H11 CONECT C41 3 C31 C51 H12 CONECT C42 4 C32 C52 O11 H13 CONECT C43 4 C33 C53 C83 O43 CONECT C51 3 C41 C61 O51 CONECT C52 4 C42 C62 O52 H14 CONECT C53 4 C43 O53 H15 H16 CONECT C61 4 C51 O61 H17 H18 CONECT C62 4 C12 C52 O62 H19 CONECT C83 4 C43 H20 H21 H22 CONECT C93 4 N33 H23 H24 H25 CONECT N12 3 C12 H26 H27 CONECT N21 3 C21 H29 H30 CONECT N32 3 C32 H32 H33 CONECT N33 3 C33 C93 H35 CONECT O61 2 C61 H37 CONECT O11 2 C11 C42 CONECT O23 2 C23 H38 CONECT O43 2 C43 H39 CONECT O51 2 C11 C51 CONECT O52 2 C52 H40 CONECT O53 2 C13 C53 CONECT O62 2 C13 C62 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C23 CONECT H8 1 C31 CONECT H9 1 C31 CONECT H10 1 C32 CONECT H11 1 C33 CONECT H12 1 C41 CONECT H13 1 C42 CONECT H14 1 C52 CONECT H15 1 C53 CONECT H16 1 C53 CONECT H17 1 C61 CONECT H18 1 C61 CONECT H19 1 C62 CONECT H20 1 C83 CONECT H21 1 C83 CONECT H22 1 C83 CONECT H23 1 C93 CONECT H24 1 C93 CONECT H25 1 C93 CONECT H26 1 N12 CONECT H27 1 N12 CONECT H29 1 N21 CONECT H30 1 N21 CONECT H32 1 N32 CONECT H33 1 N32 CONECT H35 1 N33 CONECT H37 1 O61 CONECT H38 1 O23 CONECT H39 1 O43 CONECT H40 1 O52 END HET 6HS 67 HETSYN 6HS 6'-hydroxysisomicin HETNAM 6HS (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hyd HETNAM 2 6HS roxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyc HETNAM 3 6HS lohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabi HETNAM 4 6HS nopyranoside FORMUL 6HS C19 H36 N4 O8 RESIDUE 6HT 39 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C6' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' C6' N1 H1' CONECT C6' 4 O4' C1' H6'1 H6'2 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET 6HT 39 HETNAM 6HT 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(THYMIN-1-YL)-6'-O-PHOSP HETNAM 2 6HT HORYL-D-ARABINO-HEXITOL FORMUL 6HT C11 H17 N2 O8 P1 RESIDUE 6IA 52 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C12 HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C12 4 N6 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H2 1 C2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET 6IA 52 HETNAM 6IA N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE FORMUL 6IA C15 H24 N5 O7 P1 RESIDUE 6IG 68 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 C20 HN3 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N5 H151 H152 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT C20 4 N3 C21 H201 H202 CONECT C21 4 C20 C25 H211 H212 CONECT C22 3 C23 C27 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 END HET 6IG 68 HETNAM 6IG 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOL HETNAM 2 6IG IN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE FORMUL 6IG C27 H35 N5 O1 RESIDUE 6IN 52 CONECT C1 3 C2 C6 O41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 C12 CONECT C6 3 C1 C5 H6 CONECT N10 3 C4 C7 C13 CONECT C7 3 N10 C12 C27 CONECT C12 3 C5 C7 C32 CONECT C13 4 N10 C14 H131 H132 CONECT C14 3 C13 C17 C21 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C14 C20 H21 CONECT C27 4 C7 H271 H272 H273 CONECT C32 4 C12 C34 H321 H322 CONECT C34 3 C32 N37 O40 CONECT N37 3 C34 H371 H372 CONECT O40 1 C34 CONECT O41 2 C1 C42 CONECT C42 4 O41 C43 H421 H422 CONECT C43 4 C42 C46 H431 H432 CONECT C46 4 C43 C49 H461 H462 CONECT C49 3 C46 O52 O54 CONECT O52 2 C49 HXT CONECT O54 1 C49 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H371 1 N37 CONECT H372 1 N37 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H461 1 C46 CONECT H462 1 C46 CONECT HXT 1 O52 END HET 6IN 52 HETNAM 6IN 4-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOXY HETNAM 2 6IN )-BUTYRIC ACID FORMUL 6IN C22 H24 N2 O4 RESIDUE 6IP 33 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 C3 N18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N18 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 C17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 3 C14 C16 HN15 CONECT C16 3 C12 N15 C17 CONECT C17 3 C9 C16 H17 CONECT N18 2 C2 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN15 1 N15 CONECT H17 1 C17 END HET 6IP 33 HETNAM 6IP 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE FORMUL 6IP C15 H15 N3 RESIDUE 6J0 43 CONECT N01 2 C02 C05 CONECT C02 3 N01 N03 H02 CONECT N03 3 C02 C04 C12 CONECT C04 3 N03 C05 H04 CONECT C05 3 N01 C04 H05 CONECT C1' 3 C2' C22 C6' CONECT N11 2 C12 C16 CONECT C12 3 N03 N11 N13 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 N17 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 H16 CONECT N17 3 C14 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT C2' 3 C1' C3' H2' CONECT N20 3 C19 C21 HN20 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C1' C21 H22 H22A CONECT C3' 3 C2' C4' F7' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT F7' 1 C3' CONECT H02 1 C02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H2' 1 C2' CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 6J0 43 HETSYN 6J0 (N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3-fluoroph HETSYN 2 6J0 enethyl)ethane-1,2-diamine HETNAM 6J0 N-[2-(3-fluorophenyl)ethyl]-N'-[2-(1H-imidazol-1-yl)pyr HETNAM 2 6J0 imidin-4-yl]ethane-1,2-diamine FORMUL 6J0 C17 H19 F1 N6 RESIDUE 6JZ 43 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 O1 H2 H2A CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H3 H3A CONECT C4 4 C3 O2 H4 H4A CONECT O2 2 C4 C5 CONECT C5 4 O2 C6 H5 H5A CONECT C6 4 C5 O3 H6 H6A CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H7 H7A CONECT C8 4 C7 O4 H8 H8A CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H9 H9A CONECT C10 4 C9 O5 H10 H10A CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H11 H11A CONECT C12 4 C11 H12 H12A H12B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET 6JZ 43 HETSYN 6JZ Part of Jeffamine HETNAM 6JZ 3,6,9,12,15-pentaoxaheptadecane FORMUL 6JZ C12 H26 O5 RESIDUE 6K6 47 CONECT C66 3 C65 C62 H1 CONECT C65 3 C66 C64 H2 CONECT C64 3 C65 O63 H3 CONECT O63 2 C64 C62 CONECT C62 3 C66 O63 C61 CONECT C61 4 C62 N6 H4 H5 CONECT N6 3 C61 C6 H6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H9 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H10 CONECT O2' 2 C2' H11 CONECT C3' 4 C2' O3' C4' H12 CONECT O3' 2 C3' H13 CONECT C4' 4 O4' C3' C5' H14 CONECT C5' 4 C4' O5' H15 H16 CONECT O5' 2 C5' PA CONECT PA 4 O5' O2 O3 O1 CONECT O2 2 PA H17 CONECT O3 1 PA CONECT O1 2 PA H18 CONECT H1 1 C66 CONECT H2 1 C65 CONECT H3 1 C64 CONECT H4 1 C61 CONECT H5 1 C61 CONECT H6 1 N6 CONECT H7 1 C2 CONECT H8 1 C8 CONECT H9 1 C1' CONECT H10 1 C2' CONECT H11 1 O2' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C4' CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 O2 CONECT H18 1 O1 END HET 6K6 47 HETNAM 6K6 N-(furan-2-ylmethyl)adenosine 5'-(dihydrogen phosphate) FORMUL 6K6 C15 H18 N5 O8 P1 RESIDUE 6KJ 37 CONECT OA2 1 C CONECT C 3 OA2 OA1 CA CONECT OA1 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 3 CG NE H10 CONECT NE 2 CD CZ CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ H11 CONECT NH1 3 CZ OH H12 CONECT OH 2 NH1 C1 CONECT C1 4 OH C4 C3 C2 CONECT C4 4 C1 H13 H14 H15 CONECT C3 4 C1 H16 H17 H18 CONECT C2 4 C1 H19 H20 H21 CONECT H1 1 OA1 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 NH2 CONECT H12 1 NH1 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 C3 CONECT H17 1 C3 CONECT H18 1 C3 CONECT H19 1 C2 CONECT H20 1 C2 CONECT H21 1 C2 END HET 6KJ 37 HETNAM 6KJ (5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline FORMUL 6KJ C10 H20 N4 O3 RESIDUE 6KV 48 CONECT N1 1 C3 CONECT C3 2 N1 C2 CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 N H11C H12C CONECT N 3 C1 C C4 CONECT C 4 N HC1 HC2 HC3 CONECT C4 3 N C9 N2 CONECT C9 3 C4 S C6 CONECT S 2 C9 C8 CONECT C8 3 S C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C9 C7 N3 CONECT N3 2 C6 C5 CONECT C5 3 N3 N2 N4 CONECT N2 2 C4 C5 CONECT N4 3 C5 C10 C11 CONECT C10 4 N4 H101 H102 H103 CONECT C11 4 N4 C16 C12 H11 CONECT C16 4 C11 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C14 C13 CONECT C14 4 N5 H141 H142 H143 CONECT C13 4 N5 C12 H131 H132 CONECT C12 4 C11 C13 H121 H122 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H8 1 C8 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 END HET 6KV 48 HETNAM 6KV 3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]thie HETNAM 2 6KV no[3,2-d]pyrimidin-4-yl]amino]propanenitrile FORMUL 6KV C17 H24 N6 S1 RESIDUE 6KZ 66 CONECT C3 4 C2 N4 H31C H32C CONECT C2 4 C3 O1 H21C H22C CONECT O1 2 C2 C6 CONECT C6 4 O1 C5 H61C H62C CONECT C5 4 C6 N4 H51C H52C CONECT N4 3 C3 C5 C7 CONECT C7 3 N4 O28 N8 CONECT O28 1 C7 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C27 C10 H9 CONECT C27 4 C9 C31 H271 H272 CONECT C31 4 C27 C33 C32 H31 CONECT C33 4 C31 H331 H332 H333 CONECT C32 4 C31 H321 H322 H323 CONECT C10 3 C9 O29 N11 CONECT O29 1 C10 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 O30 C16 H15 CONECT O30 2 C15 H30 CONECT C16 3 C15 N20 N17 CONECT N20 2 C16 C19 CONECT N17 2 C16 O18 CONECT O18 2 N17 C19 CONECT C19 3 N20 O18 C21 CONECT C21 3 C19 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H15 1 C15 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H30 1 O30 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET 6KZ 66 HETNAM 6KZ N-[(2S)-4-methyl-1-oxidanylidene-1-[[(1R,2S)-1-oxidanyl HETNAM 2 6KZ -1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]amino]pent HETNAM 3 6KZ an-2-yl]morpholine-4-carboxamide FORMUL 6KZ C23 H33 N5 O5 RESIDUE 6LI 56 CONECT C1 4 N1 O1 C4 H1 CONECT N1 3 C1 C7 C8 CONECT O1 2 C1 C2 CONECT P1 4 O4 O7 O8 O9 CONECT CL1 1 C16 CONECT C2 4 O1 C3 C5 H2 CONECT N2 3 C6 C8 C11 CONECT O2 2 C4 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 3 C9 C10 HN3 CONECT O3 2 C3 HO3 CONECT C4 4 C1 O2 C3 H4 CONECT N4 2 C7 C9 CONECT O4 2 P1 C5 CONECT C5 4 C2 O4 H5 H5A CONECT N5 3 C9 HN5 HN5A CONECT O5 1 C10 CONECT C6 3 N2 C7 C10 CONECT O6 2 C12 C13 CONECT C7 3 N1 N4 C6 CONECT O7 1 P1 CONECT C8 3 N1 N2 H8 CONECT O8 2 P1 HO8 CONECT C9 3 N3 N4 N5 CONECT O9 2 P1 HO9 CONECT C10 3 N3 O5 C6 CONECT C11 4 N2 C12 H11 H11A CONECT C12 4 O6 C11 H12 H12A CONECT C13 3 O6 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 CL1 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET 6LI 56 HETNAM 6LI 7-[2-(4-chlorophenoxy)ethyl]guanosine 5'-(dihydrogen ph HETNAM 2 6LI osphate) FORMUL 6LI C18 H22 Cl1 N5 O9 P1 1+ RESIDUE 6LL 17 CONECT O3 2 MO3 MO2 CONECT O2 2 MO2 MO1 CONECT O4 1 MO2 CONECT O8 1 MO2 CONECT O7 1 MO1 CONECT O1 1 MO1 CONECT O5 1 MO3 CONECT O6 1 MO3 CONECT O9 1 MO3 CONECT O18 2 MO2 MO1 CONECT O13 1 MO1 CONECT O14 2 MO2 MO1 CONECT O11 1 MO3 CONECT O12 1 MO3 END HET 6LL 17 HETNAM 6LL TETRAKIS-(MU-OXO)-DECA-OXO-TRIMOLYBDENUM FORMUL 6LL Mo3 O14 RESIDUE 6LQ 71 CONECT C1 4 N2 H11C H12C H13C CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H31C H32C CONECT C4 4 C3 N5 H41C H42C CONECT N5 3 C4 C6 S8 CONECT C6 4 N5 C7 H61C H62C CONECT C7 4 N2 C6 H71C H72C CONECT S8 4 N5 O9 O10 C11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C11 3 S8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 N21 N23 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H22 CONECT N23 3 C20 H231 H232 CONECT C24 3 C19 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 H26 CONECT C27 3 N26 C28 C32 CONECT C28 3 C27 N29 H28 CONECT N29 2 C28 C30 CONECT C30 3 N29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 C33 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C33 C35 C38 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 N34 C37 H381 H382 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H26 1 N26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 END HET 6LQ 71 HETNAM 6LQ 2-AMINO-5-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}- HETNAM 2 6LQ N-[4-(PYRROLIDIN-1-YLMETHYL)PYRIDIN-3-YL]PYRIDINE-3-CAR HETNAM 3 6LQ BOXAMIDE FORMUL 6LQ C27 H33 N7 O3 S1 RESIDUE 6LV 42 CONECT N1 3 C2 H11 H12 CONECT C2 3 N1 N8 N3 CONECT N8 2 C2 N9 CONECT N9 3 N8 C4 C10 CONECT C4 3 N9 N3 C5 CONECT N3 2 C2 C4 CONECT C10 3 N9 N11 C15 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 C5 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C7 H14 CONECT C7 3 C14 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C12 C6 CONECT C15 4 C10 C16 H151 H152 CONECT C16 3 C15 C23 C17 CONECT C23 3 C16 C22 H23 CONECT C22 3 C23 O24 C21 CONECT O24 2 C22 C25 CONECT C25 4 O24 H251 H252 H253 CONECT C21 3 C22 C18 H21 CONECT C18 3 C21 C17 O19 CONECT C17 3 C16 C18 H17 CONECT O19 2 C18 C20 CONECT C20 4 O19 H201 H202 H203 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET 6LV 42 HETNAM 6LV 5-(3,5-dimethoxybenzyl)[1,2,4]triazolo[1,5-c]quinazolin HETNAM 2 6LV -2-amine FORMUL 6LV C18 H17 N5 O2 RESIDUE 6LX 70 CONECT CAW 3 CAX CAM HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAZ CAO CONECT CAZ 4 CAY HAZ1 HAZ2 HAZ3 CONECT CAO 3 CAY CAN HAO CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAW CAN CAL CONECT CAL 3 CAM OAV NAK CONECT OAV 1 CAL CONECT NAK 3 CAL CAU CAJ CONECT CAU 4 NAK CBC HAU1 HAU2 CONECT CBC 4 CAU CBD HBC1 HBC2 CONECT CBD 4 CBC NBE HBD1 HBD2 CONECT NBE 3 CBD HBE1 HBE2 CONECT CAJ 4 NAK CAB CAI HAJ CONECT CAB 4 CAJ CAA CAC HAB CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAC 4 CAB HAC1 HAC2 HAC3 CONECT CAI 3 CAJ OAH CAT CONECT OAH 2 CAI CAG CONECT CAG 3 OAH CAF CAR CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CLA CAP CONECT CLA 1 CAE CONECT CAP 3 CAE CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAG CAQ CAS CONECT CAS 3 CAR OBA CAT CONECT OBA 1 CAS CONECT CAT 3 CAI CAS CBB CONECT CBB 4 CAT CBG HBB1 HBB2 CONECT CBG 3 CBB CBF CBH CONECT CBF 3 CBG CBI HBF CONECT CBI 3 CBF CBJ HBI CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CBH HBK CONECT CBH 3 CBG CBK HBH CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAJ 1 CAJ CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 NBE CONECT HBE2 1 NBE CONECT HAB 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAF 1 CAF CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBH 1 CBH CONECT HBF 1 CBF CONECT HBK 1 CBK CONECT HBJ 1 CBJ CONECT HBI 1 CBI END HET 6LX 70 HETNAM 6LX N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H HETNAM 2 6LX -chromen-2-yl)-2-methylpropyl]-4-methylbenzamide FORMUL 6LX C31 H33 Cl1 N2 O3 RESIDUE 6M0 48 CONECT O1 2 MO2 O8 CONECT MO1 3 O17 O21 O26 CONECT O2 2 MO5 MO6 CONECT O3 2 MO3 MO4 CONECT O4 2 MO4 MO5 CONECT O5 2 MO2 MO6 CONECT O6 2 MO2 HO6 CONECT O7 2 MO2 HO7 CONECT O8 2 O1 MO2 CONECT O9 2 MO2 HO9 CONECT O10 2 MO3 HO10 CONECT O11 2 MO3 HO11 CONECT O12 2 MO3 HO12 CONECT O13 2 MO3 HO13 CONECT O14 2 MO4 HO14 CONECT O15 2 MO4 HO15 CONECT O16 2 MO4 HO16 CONECT O17 2 MO1 MO4 CONECT O18 2 MO5 HO18 CONECT O19 2 MO5 HO19 CONECT O20 2 MO5 HO20 CONECT O21 2 MO1 MO5 CONECT O22 2 MO6 O25 CONECT O23 2 MO6 HO23 CONECT O24 2 MO6 HO24 CONECT O25 2 MO6 O22 CONECT O26 2 MO1 HO26 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT HO9 1 O9 CONECT HO10 1 O10 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT HO14 1 O14 CONECT HO15 1 O15 CONECT HO16 1 O16 CONECT HO18 1 O18 CONECT HO19 1 O19 CONECT HO20 1 O20 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT HO26 1 O26 END HET 6M0 48 HETNAM 6M0 MO(6)-O(26) Cluster FORMUL 6M0 H16 Mo6 O26 RESIDUE 6M1 20 CONECT OAC 1 CAH CONECT CAH 3 OAC OAD CAK CONECT OAD 2 CAH H1 CONECT CAK 3 CAH CAI CAJ CONECT CAI 3 CAK CAA CAF CONECT CAA 4 CAI H2 H3 H4 CONECT CAF 3 CAI CAE H5 CONECT CAE 3 CAF CAG H6 CONECT CAG 3 CAE CAJ H7 CONECT CAJ 3 CAK CAG NAB CONECT NAB 3 CAJ H8 H9 CONECT H1 1 OAD CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAF CONECT H6 1 CAE CONECT H7 1 CAG CONECT H8 1 NAB CONECT H9 1 NAB END HET 6M1 20 HETNAM 6M1 2-amino-6-methylbenzoic acid FORMUL 6M1 C8 H9 N1 O2 RESIDUE 6MA 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 C1 H61 CONECT C1 4 N6 H11 H12 H13 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET 6MA 39 HETNAM 6MA N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE FORMUL 6MA C11 H16 N5 O6 P1 RESIDUE 6MC 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 C1 H61 CONECT C1 4 N6 H11 H12 H13 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET 6MC 39 HETNAM 6MC CIS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE FORMUL 6MC C11 H16 N5 O6 P1 RESIDUE 6MD 35 CONECT O5' 2 C5' H1 CONECT C5' 4 O5' C4' H2 H3 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H5 CONECT O3' 2 C3' H6 CONECT C2' 4 C3' O2' C1' H7 CONECT O2' 2 C2' H8 CONECT C1' 4 O4' C2' N9 H9 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H10 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CZ H11 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H12 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CZ 4 N6 H13 H14 H15 CONECT H1 1 O5' CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C3' CONECT H6 1 O3' CONECT H7 1 C2' CONECT H8 1 O2' CONECT H9 1 C1' CONECT H10 1 C8 CONECT H11 1 N6 CONECT H12 1 C2 CONECT H13 1 CZ CONECT H14 1 CZ CONECT H15 1 CZ END HET 6MD 35 HETNAM 6MD N-methyladenosine FORMUL 6MD C11 H15 N5 O4 RESIDUE 6ME 27 CONECT N1 2 C2 C8A CONECT C2 3 N1 N3 NA2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A NA4 CONECT C5 4 C6 C4A H5 H5A CONECT C6 4 C5 C7 C13 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C8A H8 H8A CONECT C13 4 C6 H13 H13A H13B CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT NA2 3 C2 HNA2 HNAA CONECT NA4 3 C4 HNA4 HNAB CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HNA4 1 NA4 CONECT HNAB 1 NA4 END HET 6ME 27 HETNAM 6ME (6S)-6-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine FORMUL 6ME C9 H14 N4 RESIDUE 6MH 16 CONECT C6 4 C5 H1 H2 H3 CONECT C5 3 C6 C4 N1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H5 CONECT C2 3 C3 C1 H6 CONECT C1 3 C2 S1 N1 CONECT S1 1 C1 CONECT N1 3 C5 C1 O1 CONECT O1 2 N1 H7 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C4 CONECT H5 1 C3 CONECT H6 1 C2 CONECT H7 1 O1 END HET 6MH 16 HETNAM 6MH 1-hydroxy-6-methylpyridine-2(1H)-thione FORMUL 6MH C6 H7 N1 O1 S1 RESIDUE 6MI 42 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT N1M 3 C2M C8A C1' CONECT C2M 3 N1M O2M C3M CONECT O2M 1 C2M CONECT C3M 3 C2M N4M C3I CONECT N4M 2 C3M C4A CONECT C4A 3 N4M C8A C5M CONECT C8A 3 N1M C4A N8M CONECT N8M 3 C8A C7M H8M CONECT C7M 3 N8M N7M N6M CONECT N7M 3 C7M H7M1 H7M2 CONECT N6M 2 C7M C5M CONECT C5M 3 C4A N6M O5M CONECT O5M 1 C5M CONECT C3I 4 C3M H3I1 H3I2 H3I3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1M C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' H3T CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H8M 1 N8M CONECT H7M1 1 N7M CONECT H7M2 1 N7M CONECT H3I1 1 C3I CONECT H3I2 1 C3I CONECT H3I3 1 C3I CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3T 1 O3' END HET 6MI 42 HETNAM 6MI 6-METHYL-8-(2-DEOXY-RIBOFURANOSYL)ISOXANTHOPTERIDINE FORMUL 6MI C12 H16 N5 O8 P1 RESIDUE 6MK 39 CONECT OAA 1 CAS CONECT CAS 3 OAA OAD CAE CONECT OAD 2 CAS HAD CONECT CAE 3 CAS CAF HAE CONECT CAF 3 CAE CAT HAF CONECT CAT 3 CAF OAB NAQ CONECT OAB 1 CAT CONECT NAQ 3 CAT NAR HAQ CONECT NAR 3 NAQ CAU HAR CONECT CAU 3 NAR OAC CAX CONECT OAC 1 CAU CONECT CAX 3 CAU CAN CAW CONECT CAN 3 CAX NAP HAN CONECT NAP 2 CAN CAJ CONECT CAJ 3 NAP CAM HAJ CONECT CAM 3 CAJ CAW HAM CONECT CAW 3 CAX CAM CAO CONECT CAO 4 CAW CAV HAO1 HAO2 CONECT CAV 3 CAO CAK CAL CONECT CAK 3 CAV CAH HAK CONECT CAH 3 CAK CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAL HAI CONECT CAL 3 CAV CAI HAL CONECT HAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAQ 1 NAQ CONECT HAR 1 NAR CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI END HET 6MK 39 HETSYN 6MK SHF-3 HETNAM 6MK (2E)-4-[N'-(4-benzyl-pyridine-3-carbonyl)-hydrazino]-4- HETNAM 2 6MK oxo-but-2-enoic acid FORMUL 6MK C17 H15 N3 O4 RESIDUE 6MN 30 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O6 CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O6 2 P C6 CONECT C6 4 O6 C5 H6 H6A CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 N2 C1 H2 CONECT N2 3 C2 HN2 HN2A CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT HO3P 1 O3P CONECT HO1P 1 O1P CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H1 1 C1 CONECT HO1 1 O1 END HET 6MN 30 HETSYN 6MN Mannosamine-6-phosphate HETNAM 6MN 2-amino-2-deoxy-6-O-phosphono-alpha-D-mannopyranose FORMUL 6MN C6 H14 N1 O8 P1 RESIDUE 6MO 1 END HET 6MO 1 HETNAM 6MO MOLYBDENUM(VI) ION FORMUL 6MO Mo1 6+ RESIDUE 6MP 16 CONECT N9 2 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C7 C5 CONECT C7 4 C6 H71 H72 H73 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N9 N7 H8 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN7 1 N7 CONECT H8 1 C8 END HET 6MP 16 HETNAM 6MP 6-METHYLPURINE FORMUL 6MP C6 H6 N4 RESIDUE 6MR 50 CONECT CD2 3 CE3 CE2 CG CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HNE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT N 3 CA SAZ HN CONECT SAZ 4 N OBE OAP CAY CONECT OBE 1 SAZ CONECT OAP 1 SAZ CONECT CAY 3 SAZ CAX CAO CONECT CAX 3 CAY CAW HAX CONECT CAW 3 CAX CAM HAW CONECT CAO 3 CAY CAN HAO CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAW CAN CAL CONECT CAL 3 CAM CAK CAV CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAK CAT HAJ CONECT CAT 3 CAJ I CAU CONECT I 1 CAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAL CAU HAV CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HNE1 1 NE1 CONECT HD1 1 CD1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO 1 O CONECT HN 1 N CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAU 1 CAU CONECT HAV 1 CAV END HET 6MR 50 HETNAM 6MR N-[(4'-IODOBIPHENYL-4-YL)SULFONYL]-D-TRYPTOPHAN FORMUL 6MR C23 H19 I1 N2 O4 S1 RESIDUE 6MT 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 C1 H61 CONECT C1 4 N6 H11 H12 H13 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET 6MT 39 HETNAM 6MT TRANS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE FORMUL 6MT C11 H16 N5 O6 P1 RESIDUE 6MU 15 CONECT O6 2 C6 H61 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 C4 H51 CONECT N1 2 C6 C2 CONECT C2 3 N1 O2 N3 CONECT O2 2 C2 H21 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 CI CONECT CI 4 C4 HAI3 HAI2 HAI1 CONECT H61 1 O6 CONECT H51 1 C5 CONECT H21 1 O2 CONECT HAI3 1 CI CONECT HAI2 1 CI CONECT HAI1 1 CI END HET 6MU 15 HETNAM 6MU 6-methylpyrimidine-2,4-diol FORMUL 6MU C5 H6 N2 O2 RESIDUE 6MZ 40 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT O1P 2 P H1P CONECT O2P 1 P CONECT N9 3 C4 C8 C1' CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 C9 H6 CONECT C9 4 N6 H9C1 H9C2 H9 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HB CONECT P 4 O1P O2P O5' O3P CONECT O3P 2 P H3P CONECT H2 1 C2 CONECT H1P 1 O1P CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT HB 1 O3' CONECT H3P 1 O3P CONECT H6 1 N6 CONECT H9 1 C9 END HET 6MZ 40 HETNAM 6MZ N6-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL 6MZ C11 H16 N5 O7 P1 RESIDUE 6NA 20 CONECT CA 4 C CB HAC1 HAC2 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG C6 HDC1 HDC2 CONECT C6 4 CD H6C1 H6C2 H6C3 CONECT OXT 2 C HXT CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT HXT 1 OXT END HET 6NA 20 HETNAM 6NA HEXANOIC ACID FORMUL 6NA C6 H12 O2 RESIDUE 6NH 38 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HN11 HN12 CONECT N2 2 C7 HN2 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C5' CONECT C5' 3 C8 C4' N1' CONECT C4' 3 C5' O4' C3' CONECT O4' 2 C4' H4' CONECT C3' 3 C4' N2' C1B CONECT N2' 3 C3' N1' H2' CONECT N1' 2 C5' N2' CONECT C1B 3 C3' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H4' 1 O4' CONECT H2' 1 N2' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 6NH 38 HETNAM 6NH 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOL HETNAM 2 6NH E-5-CARBOXAMIDINE FORMUL 6NH C17 H14 N6 O1 RESIDUE 6NI 17 CONECT C6 3 C7 C5 N10 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 N1 CONECT C9 3 C8 C4 C3 CONECT C4 3 C9 C5 H41 CONECT C5 3 C6 C4 H51 CONECT N1 3 C8 N2 HN11 CONECT N2 2 N1 C3 CONECT C3 3 C9 N2 H31 CONECT N10 3 C6 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT H71 1 C7 CONECT H41 1 C4 CONECT H51 1 C5 CONECT HN11 1 N1 CONECT H31 1 C3 END HET 6NI 17 HETNAM 6NI 6-NITROINDAZOLE FORMUL 6NI C7 H5 N3 O2 RESIDUE 6NP 62 CONECT C1 3 N1 C4 N4 CONECT N1 2 C1 N2 CONECT N2 2 N1 C2 CONECT C2 3 N2 C3 C17 CONECT C3 3 C2 C5 C4 CONECT C5 3 C3 C6 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N3 H7 CONECT N3 2 C7 C8 CONECT C8 3 N3 C9 H8 CONECT C9 3 C5 C8 H9 CONECT C4 3 C1 C3 H4 CONECT C10 4 C16 C27 H101 H102 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C11 C15 CONECT C17 3 C2 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 C21 C26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C19 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C20 C25 H26 CONECT C27 4 C10 C28 N5 H27 CONECT C28 4 C27 N4 H281 H282 CONECT N4 3 C1 C28 C29 CONECT C29 4 N4 C30 H291 H292 CONECT C30 4 C29 N5 H301 H302 CONECT N5 3 C27 C30 HN5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN5 1 N5 END HET 6NP 62 HETNAM 6NP 6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PY HETNAM 2 6NP RIDIN-4-YL)PYRAZINE FORMUL 6NP C30 H27 N5 RESIDUE 6NT 16 CONECT O21 1 NO1 CONECT NO1 3 O21 O11 C5 CONECT O11 1 NO1 CONECT C5 3 NO1 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 C7 N1 C3A CONECT N1 2 C7A N2 CONECT C3A 3 C7A C4 N3 CONECT C4 3 C5 C3A H4 CONECT N3 3 C3A N2 H3 CONECT N2 2 N1 N3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H3 1 N3 END HET 6NT 16 HETNAM 6NT 6-NITROBENZOTRIAZOLE FORMUL 6NT C6 H4 N4 O2 RESIDUE 6OA 18 CONECT O3 2 C5 H5 CONECT C5 4 O3 C4 H6 H7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O2 C CONECT O2 2 C1 H1 CONECT C 3 C1 O1 O CONECT O1 1 C CONECT O 2 C H CONECT H5 1 O3 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 O2 CONECT H 1 O CONECT H6 1 C5 CONECT H7 1 C5 END HET 6OA 18 HETNAM 6OA (2Z,4E)-2,6-dihydroxyhexa-2,4-dienoic acid FORMUL 6OA C6 H8 O4 RESIDUE 6OB 52 CONECT C10 4 C11 C9 OXT H10 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 4 C10 C12 H111 H112 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 HA CONECT C7 4 C8 C6 HA1 HB2 CONECT C6 3 C7 O3 C5 CONECT O3 1 C6 CONECT C5 4 C6 C4 HB1 HC2 CONECT C4 4 C5 C3 HC1 HD2 CONECT C3 4 C4 C2 HD1 HE2 CONECT C2 4 C3 C1 HE1 HF2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HB CONECT OXT 2 C10 HOT CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HA 1 C8 CONECT HA1 1 C7 CONECT HB2 1 C7 CONECT HB1 1 C5 CONECT HC2 1 C5 CONECT HC1 1 C4 CONECT HD2 1 C4 CONECT HD1 1 C3 CONECT HE2 1 C3 CONECT HE1 1 C2 CONECT HF2 1 C2 CONECT HB 1 O2 CONECT HOT 1 OXT END HET 6OB 52 HETNAM 6OB (8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid FORMUL 6OB C18 H30 O4 RESIDUE 6OC 52 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C10 H111 H112 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 4 C9 C7 OXT H8 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C6 3 C7 O3 C5 CONECT O3 1 C6 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT OXT 2 C8 HOT1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2 1 O2 CONECT HOT1 1 OXT END HET 6OC 52 HETNAM 6OC (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid FORMUL 6OC C18 H30 O4 RESIDUE 6OD 17 CONECT O2 1 C5 CONECT C5 3 O2 O1 C4 CONECT O1 2 C5 H1 CONECT C4 3 C5 N C3 CONECT N 3 C4 H2 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H5 CONECT C1 3 C2 C H7 CONECT C 3 C1 O H9 CONECT O 1 C CONECT H1 1 O1 CONECT H2 1 N CONECT H3 1 C3 CONECT H5 1 C2 CONECT H7 1 C1 CONECT H9 1 C CONECT H4 1 N END HET 6OD 17 HETNAM 6OD (2E,4E)-2-amino-6-oxohexa-2,4-dienoic acid FORMUL 6OD C6 H7 N1 O3 RESIDUE 6OG 40 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C6 C CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT C 4 O6 H1 H2 H3 CONECT HOP2 1 OP2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET 6OG 40 HETNAM 6OG 6-O-METHYL GUANOSINE-5'-MONOPHOSPHATE FORMUL 6OG C11 H16 N5 O7 P1 RESIDUE 6OH 16 CONECT CA6 3 OA4 CA5 H1 CONECT OA4 1 CA6 CONECT CA5 3 CA6 CA4 H2 CONECT CA4 3 CA5 CA3 H4 CONECT CA3 3 CA4 CA2 H6 CONECT CA2 3 CA3 OA3 CA1 CONECT OA3 2 CA2 H9 CONECT CA1 3 CA2 OA2 OA1 CONECT OA2 2 CA1 H10 CONECT OA1 1 CA1 CONECT H1 1 CA6 CONECT H2 1 CA5 CONECT H4 1 CA4 CONECT H6 1 CA3 CONECT H9 1 OA3 CONECT H10 1 OA2 END HET 6OH 16 HETNAM 6OH (2E,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid FORMUL 6OH C6 H6 O4 RESIDUE 6OJ 27 CONECT C01 4 N02 H011 H012 H013 CONECT N02 3 C01 C03 C14 CONECT C03 3 N02 C04 C08 CONECT C04 3 C03 N05 O17 CONECT N05 3 C04 C06 H05 CONECT C06 4 N05 C07 H06A H06B CONECT C07 4 C06 C08 H07A H07B CONECT C08 3 C03 C07 C09 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 CL2 CONECT C13 3 C12 C14 CL1 CONECT C14 3 N02 C09 C13 CONECT CL1 1 C13 CONECT CL2 1 C12 CONECT O17 1 C04 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H05 1 N05 CONECT H06A 1 C06 CONECT H06B 1 C06 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H10 1 C10 CONECT H11 1 C11 END HET 6OJ 27 HETSYN 6OJ Dihydro-Bauerine C HETNAM 6OJ 7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b HETNAM 2 6OJ ]indol-1-one FORMUL 6OJ C12 H10 Cl2 N2 O1 RESIDUE 6P3 24 CONECT C1 3 C2 C6 C12 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C12 3 C1 N13 C17 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H6 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H7 CONECT C17 3 C12 C16 H8 CONECT C21 3 C15 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 H9 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C14 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 O23 END HET 6P3 24 HETNAM 6P3 6-phenylpyridine-3-carboxylic acid FORMUL 6P3 C12 H9 N1 O2 RESIDUE 6PB 25 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 C61 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT C61 3 C6 C62 C66 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 BR63 C64 CONECT BR63 1 C63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT HN7 1 N7 END HET 6PB 25 HETNAM 6PB 6-(3-bromophenyl)-7H-purin-2-amine FORMUL 6PB C11 H8 Br1 N5 RESIDUE 6PC 14 CONECT C1 3 C2 C6 N2 CONECT C3 3 C4 N2 H3 CONECT C4 3 C3 C5 H4 CONECT C2 3 C1 O1 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT N2 2 C1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET 6PC 14 HETSYN 6PC PICOLINIC ACID HETNAM 6PC PYRIDINE-2-CARBOXYLIC ACID FORMUL 6PC C6 H5 N1 O2 RESIDUE 6PE 60 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O8 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 C3 O6 H3 CONECT C3 4 C2 O4 H4 H5 CONECT O4 2 C3 C4 CONECT C4 3 O4 O5 C5 CONECT O5 1 C4 CONECT C5 4 C4 C6 H6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 H12 H13 CONECT C9 4 C8 H14 H15 H16 CONECT O6 2 C2 C10 CONECT C10 3 O6 O7 C11 CONECT O7 1 C10 CONECT C11 4 C10 C12 H17 H18 CONECT C12 4 C11 C13 H19 H20 CONECT C13 4 C12 C14 H21 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 4 C14 H25 H26 H27 CONECT O8 2 P1 C16 CONECT C16 4 O8 C17 H28 H29 CONECT C17 4 C16 N1 H30 H31 CONECT N1 3 C17 H32 H33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 N1 CONECT H33 1 N1 END HET 6PE 60 HETNAM 6PE 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE FORMUL 6PE C17 H33 N1 O8 P1 1- RESIDUE 6PG 30 CONECT C1 3 C2 O1A O1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1A 1 C1 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET 6PG 30 HETNAM 6PG 6-PHOSPHOGLUCONIC ACID FORMUL 6PG C6 H13 O10 P1 RESIDUE 6PH 101 CONECT P 4 O11 O12 O13 O14 CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 2 P HO13 CONECT O14 2 P HO14 CONECT C1 4 O11 C2 H1 H1A CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H3 H3A CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C3A H39 H39A CONECT C3A 4 C39 C3B H3AA H3AB CONECT C3B 4 C3A C3C H3B H3BA CONECT C3C 4 C3B C3D H3C H3CA CONECT C3D 4 C3C H3D H3DA H3DB CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C2A H29 H29A CONECT C2A 4 C29 C2B H2A H2AA CONECT C2B 4 C2A C2C H2B H58 CONECT C2C 4 C2B C2D H2C H59 CONECT C2D 4 C2C C2E H2D H2DA CONECT C2E 4 C2D C2F H2E H60 CONECT C2F 4 C2E H2F H2FA H61 CONECT HO13 1 O13 CONECT HO14 1 O14 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H3AA 1 C3A CONECT H3AB 1 C3A CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H3D 1 C3D CONECT H3DA 1 C3D CONECT H3DB 1 C3D CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT H2C 1 C2C CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H2E 1 C2E CONECT H2F 1 C2F CONECT H2FA 1 C2F CONECT H58 1 C2B CONECT H59 1 C2C CONECT H60 1 C2E CONECT H61 1 C2F END HET 6PH 101 HETSYN 6PH PHOSPHATIDIC ACID HETNAM 6PH (1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl p HETNAM 2 6PH entadecanoate FORMUL 6PH C31 H61 O8 P1 RESIDUE 6PL 137 CONECT C26 4 C25 H261 H262 H263 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 3 C12 O11 O3 CONECT O11 1 C11 CONECT O3 2 C11 C3 CONECT C3 4 O3 C2 H31 H32 CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N H51 H52 CONECT N 4 C5 C7 C8 C6 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C6 4 N H61 H62 H63 CONECT O2 2 C2 C31 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET 6PL 137 HETSYN 6PL 1-PALMITOYL-2-STEAROYL-SN-GLYCERO-3-PHOSPHOCHOLINE HETNAM 6PL (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOX HETNAM 2 6PL Y)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-O HETNAM 3 6PL XIDE FORMUL 6PL C42 H85 N1 O8 P1 1+ RESIDUE 6PN 42 CONECT CAA 4 CAK HAA HAAA HAAB CONECT OAB 2 CAR HOAB CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAG HAE CONECT CAF 3 CAD CAS HAF CONECT CAG 3 CAE CAS HAG CONECT CAH 3 CAI CAQ HAH CONECT CAI 3 CAH CAT HAI CONECT CAJ 3 CAQ CAR HAJ CONECT CAK 4 CAA CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAQ HAO HAOA CONECT OAP 2 CAS CAT CONECT CAQ 3 CAH CAJ CAO CONECT CAR 3 OAB CAJ CAT CONECT CAS 3 CAF CAG OAP CONECT CAT 3 CAI OAP CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO END HET 6PN 42 HETNAM 6PN 5-hexyl-2-phenoxyphenol FORMUL 6PN C18 H22 O2 RESIDUE 6PO 46 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT C6 3 C5 N1 O6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN1 HN2 CONECT N3 2 C4 C2 CONECT O6 2 C6 C1X CONECT C1X 4 O6 C2X H1X1 H1X2 CONECT C2X 4 C1X C3X H2X1 H2X2 CONECT C3X 4 C2X H3X1 H3X2 H3X3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N2 CONECT HN2 1 N2 CONECT H1X1 1 C1X CONECT H1X2 1 C1X CONECT H2X1 1 C2X CONECT H2X2 1 C2X CONECT H3X1 1 C3X CONECT H3X2 1 C3X CONECT H3X3 1 C3X CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET 6PO 46 HETNAM 6PO 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 6PO -6-propoxy-9H-purin-2-amine FORMUL 6PO C13 H20 N5 O7 P1 RESIDUE 6PP 30 CONECT CAA 4 CAI HAA HAAA HAAB CONECT CAB 4 CAK HAB HABA HABB CONECT OAC 2 CAL HOAC CONECT OAD 2 CAM HOAD CONECT CAE 3 CAJ CAK HAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAF CAN HAH CONECT CAI 4 CAA CAK HAI HAIA CONECT CAJ 4 CAE CAN HAJ HAJA CONECT CAK 3 CAB CAE CAI CONECT CAL 3 OAC CAG CAM CONECT CAM 3 OAD CAL CAN CONECT CAN 3 CAH CAJ CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET 6PP 30 HETNAM 6PP 3-[(2Z)-3-methylpent-2-en-1-yl]benzene-1,2-diol FORMUL 6PP C12 H16 O2 RESIDUE 6PR 27 CONECT OAH 2 PAP HOAH CONECT PAP 4 OAH OAG OAE CAJ CONECT OAG 1 PAP CONECT OAE 2 PAP HOAE CONECT CAJ 4 PAP CAN HAJ1 HAJ2 CONECT CAN 3 CAJ OAD N CONECT OAD 1 CAN CONECT N 3 CAN CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD2 OD1 CONECT OD2 2 CG HOD2 CONECT OD1 1 CG CONECT C 3 CA O NAA CONECT O 1 C CONECT NAA 3 C HAA1 HAA2 CONECT HOAH 1 OAH CONECT HOAE 1 OAE CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOD2 1 OD2 CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET 6PR 27 HETSYN 6PR (PHOSPHONOACETYL)-L-ALPHA-ASPARAGINE HETNAM 6PR (S)-4-AMINO-4-OXO-3-(2-PHOSPHONOACETAMIDO)BUTANOIC ACID FORMUL 6PR C6 H11 N2 O7 P1 RESIDUE 6QM 42 CONECT N1 2 N2 S1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 C7 S1 CONECT C6 3 C3 C21 C25 CONECT C7 3 C4 C16 C12 CONECT C16 3 C7 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 O33 CONECT C13 3 C14 C12 H13 CONECT C12 3 C7 C13 H12 CONECT C21 3 C6 C22 O30 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O29 CONECT C24 3 C23 C25 CAL CONECT C25 3 C6 C24 H25 CONECT O29 2 C23 H29 CONECT O30 2 C21 H30 CONECT O33 2 C14 C34 CONECT S1 2 N1 C4 CONECT C34 4 O33 CAA H341 H342 CONECT CAA 4 C34 HAA1 HAA2 HAA3 CONECT CAL 4 C24 CAB HAL1 HAL2 CONECT CAB 4 CAL HAB1 HAB2 HAB3 CONECT H25 1 C25 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H30 1 O30 CONECT H29 1 O29 CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT H341 1 C34 CONECT H342 1 C34 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET 6QM 42 HETNAM 6QM 4-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]-6-ETHYLBEN HETNAM 2 6QM ZENE-1,3-DIOL FORMUL 6QM C18 H18 N2 O3 S1 RESIDUE 6RG 46 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAV CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAN CONECT C5 3 C4 C6 CAM CONECT C6 3 N1 C5 NAS CONECT NAA 3 CAT HNAA HNAB CONECT CAB 3 CAD CAE HAB CONECT CAC 3 CAF CAG HAC CONECT CAD 3 CAB CAH HAD CONECT CAE 3 CAB CAI HAE CONECT CAF 3 CAC CAJ HAF CONECT CAG 3 CAC CAK HAG CONECT CAH 3 CAD CAU HAH CONECT CAI 3 CAE CAU HAI CONECT CAJ 3 CAF CAV HAJ CONECT CAK 3 CAG CAV HAK CONECT CAL 3 CAM CAT HAL CONECT CAM 3 C5 CAL HAM CONECT CAN 3 C4 CAT HAN CONECT CAO 4 CAP NAS HAO HAOA CONECT CAP 4 CAO CAU HAP HAPA CONECT NAS 3 C6 CAO HNAS CONECT CAT 3 NAA CAL CAN CONECT CAU 3 CAH CAI CAP CONECT CAV 3 C2 CAJ CAK CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAS 1 NAS END HET 6RG 46 HETNAM 6RG 2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine FORMUL 6RG C22 H20 N4 RESIDUE 6SA 129 CONECT CR1 4 CR2 OR1 OR5 HR1 CONECT CR2 4 CR1 CR3 OR2 HR2 CONECT CR3 4 CR2 CR4 OR3 HR3 CONECT CR4 4 CR3 CR5 OR4 HR4 CONECT CR5 4 CR4 CR6 OR5 HR5 CONECT CR6 4 CR5 OR6 HR61 HR62 CONECT OR1 2 CR1 CW6 CONECT OR2 2 CR2 H5 CONECT OR3 2 CR3 H4 CONECT OR4 2 CR4 CY1 CONECT OR5 2 CR1 CR5 CONECT OR6 2 CR6 HR6 CONECT CY1 4 OR4 CY2 OY5 HY1 CONECT CY2 4 CY1 CY3 OY2 HY2 CONECT CY3 4 CY2 CY4 OY3 HY3 CONECT CY4 4 CY3 CY5 NY4 H1 CONECT CY5 4 CY4 CY6 OY5 HY5 CONECT CY6 4 CY5 HY61 HY62 HY63 CONECT OY2 2 CY2 H3 CONECT OY3 2 CY3 H2 CONECT NY4 3 CY4 CQ1 HY4 CONECT OY5 2 CY1 CY5 CONECT CQ1 4 NY4 CQ2 CQ6 HQ1 CONECT CQ2 4 CQ1 OQ2 CQ3 HQ2 CONECT OQ2 2 CQ2 H10 CONECT CQ3 4 CQ2 OQ3 CQ4 HQ3 CONECT OQ3 2 CQ3 H11 CONECT CQ4 4 CQ3 OQ4 CQ5 HQ4 CONECT OQ4 2 CQ4 CP1 CONECT CQ5 3 CQ4 CQ6 CQ7 CONECT CQ6 3 CQ1 CQ5 HQ6 CONECT CQ7 4 CQ5 OQ7 HQ71 HQ72 CONECT OQ7 2 CQ7 HQ7 CONECT CW1 4 CW2 OW5 OW1 HW1 CONECT CW2 4 CW1 CW3 OW2 HW2 CONECT CW3 4 CW2 CW4 OW3 HW3 CONECT CW4 4 CW3 CW5 OW4 HW4 CONECT CW5 4 CW4 CW6 OW5 HW5 CONECT CW6 4 OR1 CW5 HW61 HW62 CONECT OW2 2 CW2 H7 CONECT OW3 2 CW3 H8 CONECT OW4 2 CW4 H9 CONECT OW5 2 CW1 CW5 CONECT OW1 2 CW1 H6 CONECT CP1 4 OQ4 CP2 OP5 HP1 CONECT CP2 4 CP1 CP3 OU2 HP2 CONECT CP3 4 CP2 CP4 OP3 HP3 CONECT CP4 4 CP3 CP5 OP4 HP4 CONECT CP5 4 CP4 CP6 OP5 HP5 CONECT CP6 4 CP5 OP6 HP61 HP62 CONECT OU2 2 CP2 HU2 CONECT OP3 2 CP3 H15 CONECT OP4 2 CP4 CV1 CONECT OP5 2 CP1 CP5 CONECT OP6 2 CP6 HP6 CONECT CV1 4 OP4 CV2 OV5 HV1 CONECT CV2 4 CV1 CV3 OV2 HV2 CONECT CV3 4 CV2 CV4 OV3 HV3 CONECT CV4 4 CV3 CV5 OV4 HV4 CONECT CV5 4 CV4 CV6 OV5 HV5 CONECT CV6 4 CV5 OV6 HV61 HV62 CONECT OV2 2 CV2 H14 CONECT OV3 2 CV3 H13 CONECT OV4 2 CV4 H12 CONECT OV5 2 CV1 CV5 CONECT OV6 2 CV6 HV6 CONECT HR1 1 CR1 CONECT HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR4 1 CR4 CONECT HR5 1 CR5 CONECT HR61 1 CR6 CONECT HR62 1 CR6 CONECT H5 1 OR2 CONECT H4 1 OR3 CONECT HR6 1 OR6 CONECT HY1 1 CY1 CONECT HY2 1 CY2 CONECT HY3 1 CY3 CONECT H1 1 CY4 CONECT HY5 1 CY5 CONECT HY61 1 CY6 CONECT HY62 1 CY6 CONECT HY63 1 CY6 CONECT H3 1 OY2 CONECT H2 1 OY3 CONECT HY4 1 NY4 CONECT HQ1 1 CQ1 CONECT HQ2 1 CQ2 CONECT H10 1 OQ2 CONECT HQ3 1 CQ3 CONECT H11 1 OQ3 CONECT HQ4 1 CQ4 CONECT HQ6 1 CQ6 CONECT HQ71 1 CQ7 CONECT HQ72 1 CQ7 CONECT HQ7 1 OQ7 CONECT HW1 1 CW1 CONECT HW2 1 CW2 CONECT HW3 1 CW3 CONECT HW4 1 CW4 CONECT HW5 1 CW5 CONECT HW61 1 CW6 CONECT HW62 1 CW6 CONECT H7 1 OW2 CONECT H8 1 OW3 CONECT H9 1 OW4 CONECT H6 1 OW1 CONECT HP1 1 CP1 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HU2 1 OU2 CONECT H15 1 OP3 CONECT HP6 1 OP6 CONECT HV1 1 CV1 CONECT HV2 1 CV2 CONECT HV3 1 CV3 CONECT HV4 1 CV4 CONECT HV5 1 CV5 CONECT HV61 1 CV6 CONECT HV62 1 CV6 CONECT H14 1 OV2 CONECT H13 1 OV3 CONECT H12 1 OV4 CONECT HV6 1 OV6 END HET 6SA 129 HETSYN 6SA 4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYR HETSYN 2 6SA ANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY HETSYN 3 6SA -3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO HETSYN 4 6SA -HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6) HETSYN 5 6SA -BETA-D-ARABINO-HEXOPYRANOSE HETNAM 6SA ACARBOSE DERIVED HEXASACCHARIDE FORMUL 6SA C37 H63 N1 O28 RESIDUE 6SC 38 CONECT C01 3 C02 C05 BR24 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT BR24 1 C01 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 6SC 38 HETNAM 6SC 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]p HETNAM 2 6SC yrimidin-7-amine FORMUL 6SC C18 H14 Br1 N5 RESIDUE 6SE 5 CONECT SE1 2 SE2 HSE1 CONECT SE2 2 SE1 SE3 CONECT SE3 2 SE2 HSE3 CONECT HSE1 1 SE1 CONECT HSE3 1 SE3 END HET 6SE 5 HETNAM 6SE triselane FORMUL 6SE H2 Se3 RESIDUE 6SP 15 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C6 H2 CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H5 H5A CONECT C6 4 C2 C5 H6 H6A CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 END HET 6SP 15 HETNAM 6SP (3S)-pyrrolidin-3-ol FORMUL 6SP C4 H9 N1 O1 RESIDUE 6T6 45 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N3 N6 C14 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 C8 CONECT C5 3 C4 N6 N7 CONECT N6 3 C2 C5 H6 CONECT N7 3 C5 H71N H72N CONECT C8 3 C4 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C2 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 3 C18 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 H25 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 N3 CONECT H6 1 N6 CONECT H71N 1 N7 CONECT H72N 1 N7 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 END HET 6T6 45 HETNAM 6T6 (2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dih HETNAM 2 6T6 ydro-1H-imidazol-4-amine FORMUL 6T6 C21 H20 N4 RESIDUE 6T9 48 CONECT C1 4 C2 O3 H11C H12C CONECT C2 4 C1 C6 F26 F27 CONECT O3 2 C1 C4 CONECT C4 3 O3 N5 N14 CONECT N5 2 C4 C6 CONECT C6 4 C2 N5 C7 C15 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 F13 CONECT F13 1 C12 CONECT N14 3 C4 H141 H142 CONECT C15 4 C6 H151 H152 H153 CONECT N16 3 C9 C17 H16 CONECT C17 3 N16 C18 O19 CONECT C18 3 C17 N20 C24 CONECT O19 1 C17 CONECT N20 2 C18 C21 CONECT C21 3 N20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT O25 2 C22 C28 CONECT F26 1 C2 CONECT F27 1 C2 CONECT C28 4 O25 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H16 1 N16 CONECT H11 1 C11 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET 6T9 48 HETNAM 6T9 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5 HETNAM 2 6T9 -difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-f HETNAM 3 6T9 luoro-phenyl]-amide FORMUL 6T9 C19 H19 F3 N4 O3 RESIDUE 6TG 52 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C2 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 H91C H92C H93C CONECT C10 4 C6 H101 H102 H103 CONECT C11 4 C4 N12 N15 C18 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C17 CONECT C14 3 C13 N15 N16 CONECT N15 2 C11 C14 CONECT N16 3 C14 H161 H162 CONECT C17 4 C13 H171 H172 H173 CONECT C18 3 C11 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C24 CONECT C23 3 C18 C22 H23 CONECT C24 3 C22 C25 C29 CONECT C25 3 C24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 N26 N28 H27 CONECT N28 2 C27 C29 CONECT C29 3 C24 N28 H29 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H27 1 C27 END HET 6TG 52 HETNAM 6TG (2S)-2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-(3-pyr HETNAM 2 6TG imidin-5-ylphenyl)-2H-imidazol-4-amine FORMUL 6TG C23 H23 N5 O1 RESIDUE 6TP 50 CONECT C1 4 C3 C4 N4 C6 CONECT N1 2 C10 C13 CONECT O1 1 S2 CONECT S1 2 C9 C14 CONECT C2 3 C16 C17 H2 CONECT N2 3 C10 HN2 HN2A CONECT O2 1 C12 CONECT S2 4 O1 O3 N4 C18 CONECT C3 4 C1 H3 H3A H3B CONECT N3 3 C12 C15 HN3 CONECT O3 1 S2 CONECT C4 4 C1 H4 H4A H4B CONECT N4 3 C1 S2 HN4 CONECT C5 3 C18 C19 H5 CONECT C6 4 C1 H6 H6A H6B CONECT C7 3 C8 C14 H7 CONECT C8 3 C7 C9 C10 CONECT C9 3 S1 C8 C11 CONECT C10 3 N1 N2 C8 CONECT C11 3 C9 C12 C13 CONECT C12 3 O2 N3 C11 CONECT C13 3 N1 C11 H13 CONECT C14 3 S1 C7 C16 CONECT C15 4 N3 H15 H15A H15B CONECT C16 3 C2 C14 C19 CONECT C17 3 C2 C18 H17 CONECT C18 3 S2 C5 C17 CONECT C19 3 C5 C16 H19 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 END HET 6TP 50 HETNAM 6TP 4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthien HETNAM 2 6TP o[3,2-c]pyridine-7-carboxamide FORMUL 6TP C19 H22 N4 O3 S2 RESIDUE 6UL 122 CONECT CBP 4 CBN HBP1 HBP2 HBP3 CONECT CBN 4 CBP CAX HBN1 HBN2 CONECT CAX 4 CBN CAY HAX1 HAX2 CONECT CAY 4 CAX CAZ HAY1 HAY2 CONECT CAZ 4 CAY CBA HAZ1 HAZ2 CONECT CBA 4 CAZ CBB HBA1 HBA2 CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 4 CBB CBD HBC1 HBC2 CONECT CBD 4 CBC CBE HBD1 HBD2 CONECT CBE 4 CBD CBF HBE1 HBE2 CONECT CBF 4 CBE CBG HBF1 HBF2 CONECT CBG 4 CBF CBH HBG1 HBG2 CONECT CBH 4 CBG CBI HBH1 HBH2 CONECT CBI 4 CBH CBJ HBI1 HBI2 CONECT CBJ 4 CBI CBK HBJ1 HBJ2 CONECT CBK 4 CBJ CBL HBK1 HBK2 CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL CAW HBM1 HBM2 CONECT CAW 4 CBM CAV HAW1 HAW2 CONECT CAV 4 CAW CAU HAV1 HAV2 CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU CAS HAT1 HAT2 CONECT CAS 4 CAT CAR HAS1 HAS2 CONECT CAR 4 CAS OAQ HAR1 HAR2 CONECT OAQ 2 CAR CAP CONECT CAP 3 OAQ OBO CAO CONECT OBO 1 CAP CONECT CAO 4 CAP CAN HAO1 HAO2 CONECT CAN 4 CAO CAM HAN1 HAN2 CONECT CAM 4 CAN CAL HAM1 HAM2 CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAI HAJ1 HAJ2 CONECT CAI 4 CAJ CAH HAI1 HAI2 CONECT CAH 4 CAI CAG HAH1 HAH2 CONECT CAG 4 CAH CAF HAG1 HAG2 CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT CAD 4 CAE CAC HAD1 HAD2 CONECT CAC 4 CAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBP3 1 CBP CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 6UL 122 HETNAM 6UL TETRACOSYL PALMITATE FORMUL 6UL C40 H80 O2 RESIDUE 6UP 25 CONECT CAI 3 CAN CAK H1 CONECT CAN 3 CAI CAL CAM CONECT CAL 3 CAN N1 CAE CONECT N1 3 CAL H2 H3 CONECT CAE 3 CAL CAD H4 CONECT CAD 3 CAE CAG H5 CONECT CAG 3 CAD CAM H6 CONECT CAM 3 CAN CAG CAH CONECT CAH 3 CAM CAF H7 CONECT CAF 3 CAH CAK H8 CONECT CAK 3 CAI CAF CAJ CONECT CAJ 3 CAK N2 N3 CONECT N2 3 CAJ H9 H10 CONECT N3 2 CAJ H11 CONECT H1 1 CAI CONECT H2 1 N1 CONECT H3 1 N1 CONECT H4 1 CAE CONECT H5 1 CAD CONECT H6 1 CAG CONECT H7 1 CAH CONECT H8 1 CAF CONECT H9 1 N2 CONECT H10 1 N2 CONECT H11 1 N3 END HET 6UP 25 HETNAM 6UP 8-aminonaphthalene-2-carboximidamide FORMUL 6UP C11 H11 N3 RESIDUE 6W2 27 CONECT O2 1 S CONECT S 4 O2 O1 N C4 CONECT O1 1 S CONECT N 3 S C7 H CONECT C7 3 N S1 N1 CONECT S1 2 C7 C9 CONECT C9 3 S1 C8 H9 CONECT C8 3 C9 N1 H8 CONECT N1 2 C7 C8 CONECT C4 3 S C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O CONECT O 2 C1 C CONECT C 4 O HC1 HC2 HC3 CONECT H 1 N CONECT H9 1 C9 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H6 1 C6 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET 6W2 27 HETNAM 6W2 4-METHOXY-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE FORMUL 6W2 C10 H10 N2 O3 S2 RESIDUE 6WO 2 CONECT W 1 O1 CONECT O1 1 W END HET 6WO 2 HETNAM 6WO OXO-TUNGSTEN(VI) FORMUL 6WO O1 W1 4+ RESIDUE 6X1 31 CONECT CAA 3 CAB NAC CAD CONECT CAB 3 CAA CAE CAF CONECT NAC 3 CAA CAG HNAC CONECT CAD 3 CAA CAH HAD CONECT CAE 3 CAB CAI HAE CONECT CAF 3 CAB OAJ OAK CONECT CAG 3 NAC NAL OAM CONECT CAH 3 CAD CAI HAH CONECT CAI 3 CAE CAH HAI CONECT OAJ 1 CAF CONECT OAK 2 CAF HOAK CONECT NAL 3 CAG CAN HNAL CONECT OAM 1 CAG CONECT CAN 3 NAL CAO CAP CONECT CAO 3 CAN CAQ HAO CONECT CAP 3 CAN CAR HAP CONECT CAQ 3 CAO CAS CLAT CONECT CAR 3 CAP CAS CLAU CONECT CAS 3 CAQ CAR HAS CONECT CLAT 1 CAQ CONECT CLAU 1 CAR CONECT HNAC 1 NAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HOAK 1 OAK CONECT HNAL 1 NAL CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAS 1 CAS END HET 6X1 31 HETNAM 6X1 2-{[(3,5-dichlorophenyl)carbamoyl]amino}benzoic acid FORMUL 6X1 C14 H10 Cl2 N2 O3 RESIDUE 6XE 40 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 N3 C9 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C10 C27 CONECT C8 3 C7 C9 H8 CONECT C9 3 C2 C8 H9 CONECT C10 3 C1 C7 H10 CONECT C11 3 C12 N14 C18 CONECT C12 3 C11 N13 H12 CONECT N13 2 C12 C23 CONECT N14 2 C11 N22 CONECT C15 3 C16 C20 F21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C11 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT F21 1 C15 CONECT N22 3 N14 C23 C26 CONECT C23 3 N13 N22 N24 CONECT N24 2 C23 N25 CONECT N25 2 N24 C26 CONECT C26 3 N22 N25 C27 CONECT C27 4 C7 C26 H271 H272 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H19 1 C19 END HET 6XE 40 HETNAM 6XE 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]tri HETNAM 2 6XE azin-3-yl]methyl]quinoline FORMUL 6XE C20 H13 F1 N6 RESIDUE 6XP 43 CONECT C50 4 C20 H501 H502 H503 CONECT C2 3 C3 C1 H2 CONECT C6 3 C5 C1 H6 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C19 3 C20 N18 O21 CONECT C24 4 C9 H241 H242 H243 CONECT C20 4 C50 C19 C1 H20 CONECT N13 3 C12 C14 H13 CONECT N17 3 N18 C15 H17 CONECT N18 3 C19 N17 H18 CONECT O16 1 C14 CONECT O21 1 C19 CONECT O22 2 C4 H22 CONECT CL2 1 C10 CONECT C1 3 C2 C6 C20 CONECT C4 3 C3 C5 O22 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C10 H7 CONECT C11 3 C15 C10 C12 CONECT C9 3 C24 C8 C12 CONECT C15 4 N17 C11 C14 H15 CONECT C10 3 CL2 C7 C11 CONECT C12 3 N13 C11 C9 CONECT C14 3 N13 O16 C15 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H20 1 C20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H18 1 N18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H13 1 N13 CONECT H17 1 N17 CONECT H22 1 O22 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H15 1 C15 END HET 6XP 43 HETNAM 6XP (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-in HETNAM 2 6XP dol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide FORMUL 6XP C18 H18 Cl1 N3 O3 RESIDUE 6XS 67 CONECT C33 3 C32 C29 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 CL3 S30 CONECT CL3 1 C31 CONECT S30 2 C31 C29 CONECT C29 3 C33 S30 C28 CONECT C28 3 C29 O39 N27 CONECT O39 1 C28 CONECT N27 3 C28 C26 H27 CONECT C26 4 N27 C17 H261 H262 CONECT C17 4 C26 C18 N16 H17 CONECT C18 3 C17 O38 N19 CONECT O38 1 C18 CONECT N19 3 C18 C20 C24 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C25 C23 CONECT C25 4 N22 H251 H252 H253 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 N19 C23 H241 H242 CONECT N16 3 C17 S15 H16 CONECT S15 4 N16 O36 O37 C9 CONECT O36 1 S15 CONECT O37 1 S15 CONECT C9 3 S15 C8 C10 CONECT C8 3 C9 CL4 C7 CONECT CL4 1 C8 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 F13 C12 CONECT F13 1 C11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 N3 CONECT N3 3 C7 C2 C4 CONECT C2 4 N3 C1 H21C H22C CONECT C1 4 C2 C6 H11C H12C CONECT C6 4 C1 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 3 N3 C5 O35 CONECT O35 1 C4 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H27 1 N27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H17 1 C17 CONECT H16 1 N16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 END HET 6XS 67 HETNAM 6XS 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-chloro-5 HETNAM 2 6XS -fluoro-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]- HETNAM 3 6XS 3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide FORMUL 6XS C24 H28 Cl2 F1 N5 O5 S2 RESIDUE 6YT 38 CONECT CAK 3 CAF CAU HAK CONECT CAF 3 CAK CAE HAF CONECT CAE 3 CAF CAH HAE CONECT CAH 3 CAE NAN HAH CONECT NAN 2 CAH CAU CONECT CAU 3 CAK NAN CAL CONECT CAL 4 CAU SAQ HAL1 HAL2 CONECT SAQ 2 CAL CB CONECT CB 4 SAQ CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 2 C HB CONECT OXT 1 C CONECT N 3 CA CAS H CONECT CAS 3 N OAB CAV CONECT OAB 1 CAS CONECT CAV 3 CAS NAO CAT CONECT NAO 2 CAV CAI CONECT CAI 3 NAO CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CAT HAJ CONECT CAT 3 CAV CAJ OAD CONECT OAD 2 CAT HAD CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HB 1 O CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAD 1 OAD END HET 6YT 38 HETNAM 6YT N-(3-hydroxypicolinoyl)-S-(pyridin-2-ylmethyl)-L-cystei HETNAM 2 6YT ne FORMUL 6YT C15 H15 N3 O4 S1 RESIDUE 6Z0 42 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C7 CONECT N5 2 C4 C6 CONECT C6 3 N5 C1 H6 CONECT N9 3 C7 C12 H9 CONECT C15 3 C14 C16 F18 CONECT C1 3 C2 C6 C10 CONECT C7 3 C4 N9 O8 CONECT O8 1 C7 CONECT C10 2 C1 N11 CONECT N11 1 C10 CONECT C12 3 N9 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C16 3 C15 C17 C5 CONECT C17 3 C12 C16 H17 CONECT F18 1 C15 CONECT C20 4 C5 H201 H202 H203 CONECT O22 2 C23 C60 CONECT C23 3 O22 N28 N24 CONECT N28 3 C23 C5 H28 CONECT C25 4 C60 F26 F27 C5 CONECT C60 4 O22 C25 H601 H602 CONECT F26 1 C25 CONECT F27 1 C25 CONECT C5 4 C16 C20 N28 C25 CONECT N24 2 C23 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 N9 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H24 1 N24 CONECT H28 1 N28 END HET 6Z0 42 HETNAM 6Z0 N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1, HETNAM 2 6Z0 3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2 HETNAM 3 6Z0 -carboxamide FORMUL 6Z0 C18 H14 F3 N5 O2 RESIDUE 6Z7 53 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C29 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O6 C7 CONECT O6 2 C5 HO6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 N9 C29 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C13 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 3 N18 C20 C28 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C27 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 N25 H24 H24A CONECT N25 4 C24 C26 HN25 HN2A CONECT C26 4 N25 C27 H26 H26A CONECT C27 3 C22 C26 C28 CONECT C28 3 C19 C27 H28 CONECT C29 3 C3 C8 H29 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 END HET 6Z7 53 HETNAM 6Z7 7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)- HETNAM 2 6Z7 1,2,3,4-tetrahydroisoquinolinium FORMUL 6Z7 C23 H24 N3 O3 1+ RESIDUE 700 50 CONECT C10 4 C11 C17 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 H161 CONECT C17 4 C10 C18 N1 H171 CONECT C18 3 C17 O2 N3 CONECT O2 1 C18 CONECT N3 3 C18 C19 C22 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 C21 C22 H201 CONECT C21 3 C20 O3 O4 CONECT O3 1 C21 CONECT O4 2 C21 HO4 CONECT C22 4 N3 C20 H221 H222 CONECT N1 3 C17 C9 HN1 CONECT C9 3 N1 C8 O1 CONECT C8 3 C9 C7 N2 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 N2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C6 C4 H5 CONECT N2 3 C8 C1 HN2 CONECT O1 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT HO4 1 O4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN2 1 N2 END HET 700 50 HETSYN 700 CP403700, (S)-1-{2-[(5-CHLORO-1H-INDOLE-2-CARBONYL)-AMI HETSYN 2 700 NO]-3-PHENYL-PROPIONYL}-AZETIDINE-3-CARBOXYLATE HETNAM 700 [5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE HETNAM 2 700 -3-CARBOXYLIC ACID FORMUL 700 C22 H20 Cl1 N3 O4 RESIDUE 701 53 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 S6 CONECT C9 3 C4 C8 C6 CONECT C8 4 C9 H8C1 H8C2 H8C3 CONECT S1 4 O2 O1 N1 C6 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT S6 2 C1 C4 CONECT C6 3 C9 S1 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H6 1 C6 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 END HET 701 53 HETNAM 701 (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2- HETNAM 2 701 MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE HETNAM 3 701 -1-SULFONAMIDE FORMUL 701 C18 H24 Cl1 N3 O5 S2 RESIDUE 702 57 CONECT OAA 1 SBF CONECT OAB 1 SBF CONECT OAC 2 SBF HOAC CONECT OAD 2 PBE HOAD CONECT OAE 2 PBE HOAE CONECT OAF 1 PBE CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAM HAH CONECT CAI 3 CAG CAN HAI CONECT CAJ 3 CAK CAQ HAJ CONECT CAK 3 CAJ CAR HAK CONECT CAL 3 CAO CAP HAL CONECT CAM 3 CAH CAZ HAM CONECT CAN 3 CAI CAZ HAN CONECT CAO 3 CAL CAY HAO CONECT CAP 3 CAL CBA HAP CONECT CAQ 3 CAJ CBB HAQ CONECT CAR 3 CAK CBC HAR CONECT CAS 3 CAY CBA HAS CONECT CAT 4 CAU CAV HAT HATA CONECT CAU 4 CAT CAY HAU HAUA CONECT CAV 4 CAT CBD HAV HAVA CONECT CAW 4 CAZ CBB HAW HAWA CONECT OAX 2 CBA CBC CONECT CAY 3 CAO CAS CAU CONECT CAZ 3 CAM CAN CAW CONECT CBA 3 CAP CAS OAX CONECT CBB 3 CAQ CAW CBC CONECT CBC 3 CAR OAX CBB CONECT CBD 4 CAV PBE SBF HBD CONECT PBE 4 OAD OAE OAF CBD CONECT SBF 4 OAA OAB OAC CBD CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HBD 1 CBD END HET 702 57 HETNAM 702 (1R)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1- HETNAM 2 702 sulfonic acid FORMUL 702 C23 H25 O7 P1 S1 RESIDUE 703 51 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 O8 O9 CONECT O8 1 N7 CONECT O9 1 N7 CONECT C10 3 C5 S11 C14 CONECT S11 2 C10 C12 CONECT C12 3 S11 C13 C17 CONECT C13 3 C12 C14 N15 CONECT C14 3 C10 C13 H14 CONECT N15 3 C13 C16 C18 CONECT C16 3 N15 C17 C20 CONECT C17 3 C12 C16 H17 CONECT C18 3 N15 N19 S21 CONECT N19 3 C18 C20 C23 CONECT C20 3 C16 N19 O22 CONECT S21 1 C18 CONECT O22 1 C20 CONECT C23 4 N19 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 O29 H281 H282 CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 END HET 703 51 HETSYN 703 6-[3-(4-MORPHOLINYL)PROPYL]-2-(3-NITROPHENYL)-5-THIOXO- HETSYN 2 703 5,6,-DIHYDRO-7H-THIENOL[2',3':4,5]PYRROLO[1,2-C] IMIDAZ HETSYN 3 703 OL-7-ONE HETNAM 703 5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO HETNAM 2 703 -4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6- HETNAM 3 703 ONE FORMUL 703 C21 H20 N4 O4 S2 RESIDUE 704 41 CONECT CL1 1 C23 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C4 N9 H4 CONECT C4 3 C2 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 C8 CONECT C7 4 N6 H5 H6 H7 CONECT C8 4 N6 H8 H9 H10 CONECT N9 3 C2 C10 H11 CONECT C10 3 N9 C11 N15 CONECT C11 3 C10 C12 F27 CONECT C12 3 C11 N13 H12 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 C16 CONECT N15 2 C10 C14 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 N18 H13 CONECT N18 3 C17 C20 H14 CONECT C20 3 N18 C21 N25 CONECT C21 3 C16 C20 C22 CONECT C22 3 C21 C23 H15 CONECT C23 3 CL1 C22 C24 CONECT C24 3 C23 N25 H16 CONECT N25 2 C20 C24 CONECT F27 1 C11 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 N9 CONECT H12 1 C12 CONECT H13 1 C17 CONECT H14 1 N18 CONECT H15 1 C22 CONECT H16 1 C24 END HET 704 41 HETNAM 704 N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluo HETNAM 2 704 ropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide FORMUL 704 C16 H16 Cl1 F1 N6 O1 RESIDUE 705 70 CONECT F30 1 C29 CONECT C29 3 F30 C26 C28 CONECT C26 3 C29 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C24 H27 CONECT C24 3 C25 C27 C22 CONECT C22 3 C24 C21 C23 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C33 H23 CONECT C33 3 C23 O34 C31 CONECT O34 2 C33 HO34 CONECT C31 3 C33 O32 C20 CONECT O32 2 C31 HO32 CONECT C20 3 C21 C31 C18 CONECT C18 3 C20 O19 N17 CONECT O19 1 C18 CONECT N17 3 C18 C16 HN17 CONECT C16 4 N17 C15 H16 H16A CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C6 H14 CONECT C6 4 C14 C4 O13 H6 CONECT C4 4 C6 O5 C2 H4 CONECT O5 2 C4 HO5 CONECT C2 4 C4 O3 C1 H2 CONECT O3 2 C2 HO3 CONECT O13 2 C6 C1 CONECT C1 4 C2 O13 N10 H1 CONECT N10 3 C1 C9 C11 CONECT C9 3 N10 N8 H9 CONECT C11 3 N10 N40 C12 CONECT N40 2 C11 C39 CONECT C39 3 N40 N38 H39 CONECT N38 2 C39 C35 CONECT C35 3 N38 C12 N7 CONECT C12 3 C11 C35 N8 CONECT N8 2 C9 C12 CONECT N7 3 C35 C36 HN7 CONECT C36 4 N7 C37 H36 H36A CONECT C37 4 C36 C41 H37 H37A CONECT C41 4 C37 H41 H41A H41B CONECT H26 1 C26 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HO34 1 O34 CONECT HO32 1 O32 CONECT HN17 1 N17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H39 1 C39 CONECT HN7 1 N7 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 END HET 705 70 HETNAM 705 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminop HETNAM 2 705 urin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2 HETNAM 3 705 ,3-dihydroxy-benzamide FORMUL 705 C28 H29 F1 N6 O6 RESIDUE 706 51 CONECT C2 4 C1 H2 H2A H2B CONECT C1 4 C2 C3 C28 C25 CONECT C3 4 C1 H3 H3A H3B CONECT C28 4 C1 N27 H28 H28A CONECT N27 3 C28 C26 HN27 CONECT C26 3 N27 C22 C25 CONECT C22 3 C26 C13 H22 CONECT C25 3 C1 C26 C23 CONECT C23 3 C25 C24 H23 CONECT C24 3 C23 C13 H24 CONECT C13 3 C22 C24 N12 CONECT N12 3 C13 C10 HN12 CONECT C10 3 N12 O11 C8 CONECT O11 1 C10 CONECT C8 3 C10 C9 C7 CONECT C9 3 C8 C4 H9 CONECT C4 3 C9 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C5 C7 CONECT C7 3 C8 N6 N14 CONECT N14 3 C7 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN27 1 N27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN12 1 N12 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET 706 51 HETNAM 706 N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin- HETNAM 2 706 4-ylmethyl)amino]pyridine-3-carboxamide FORMUL 706 C22 H23 N5 O1 RESIDUE 708 65 CONECT CL38 1 C37 CONECT C37 3 CL38 C25 C39 CONECT C25 3 C37 C26 C24 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C33 C29 CONECT C33 3 C28 C32 H33 CONECT C32 3 C33 C34 C31 CONECT C34 3 C32 O36 O35 CONECT O36 2 C34 HO36 CONECT O35 1 C34 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C28 C30 H29 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C39 3 C37 C22 H39 CONECT C22 3 C23 C39 O21 CONECT O21 2 C22 C20 CONECT C20 4 O21 C19 H20 H20A CONECT C19 3 C20 C4 C7 CONECT C4 3 C19 C2 O5 CONECT C2 4 C4 C3 C1 H2 CONECT C3 4 C2 H3 H3A H3B CONECT C1 4 C2 H1 H1A H1B CONECT C7 3 C19 N6 C8 CONECT N6 2 C7 O5 CONECT O5 2 C4 N6 CONECT C8 4 C7 S9 H8 H8A CONECT S9 4 C8 O10 C11 HS9 CONECT O10 2 S9 HO10 CONECT C11 3 S9 C17 C12 CONECT C17 3 C11 CL18 C16 CONECT CL18 1 C17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C12 H14 CONECT C12 3 C11 C14 CL13 CONECT CL13 1 C12 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H33 1 C33 CONECT HO36 1 O36 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H39 1 C39 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO10 1 O10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HS9 1 S9 END HET 708 65 HETNAM 708 3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hyd HETNAM 2 708 roxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxa HETNAM 3 708 zol-4-yl]methoxy}phenyl)ethenyl]benzoic acid FORMUL 708 C29 H26 Cl3 N1 O5 S1 RESIDUE 709 41 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 N14 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 H10 CONECT C11 3 C4 N12 N13 CONECT N12 3 C11 H121 H122 CONECT N13 2 C11 H13 CONECT N14 3 C7 C15 H14 CONECT C15 3 N14 C16 O17 CONECT C16 3 C15 C18 C22 CONECT O17 1 C15 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O24 CONECT C22 3 C16 C21 C23 CONECT C23 4 C22 H231 H232 H233 CONECT O24 2 C21 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 N13 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 O24 END HET 709 41 HETSYN 709 N-{7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}-3-HYDROXY-2-METHY HETSYN 2 709 LBENZAMIDE HETNAM 709 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL- HETNAM 2 709 BENZAMIDE FORMUL 709 C19 H17 N3 O2 RESIDUE 70B 79 CONECT NA 3 C1A C3C HA CONECT OA 1 C1A CONECT C1A 3 NA OA C2A CONECT C1B 4 O1A H1B1 H1B2 H1B3 CONECT C1C 4 S1C C2C O5C H1C CONECT C1D 4 C1E O1D C5D H1D CONECT C1E 4 C1D O1F H1E1 H1E2 CONECT C1F 3 N1E O1G C4F CONECT C1G 3 C2F C6F H1G CONECT C1H 4 O1H H1H1 H1H2 H1H3 CONECT N1E 3 C1F C4D H1E CONECT O1A 2 C1B C6A CONECT O1D 2 C1D C2D CONECT O1E 2 C3D HB CONECT O1F 2 C1E H1F CONECT O1G 1 C1F CONECT O1H 2 C1H C2F CONECT S1C 2 C1C C2D CONECT C2A 3 C1A C3A C7A CONECT C2C 4 C1C C3C O4K H2C CONECT C2D 4 O1D S1C C3D H2D CONECT C2F 3 C1G O1H C3F CONECT O2D 2 C5D HC CONECT C3A 3 C2A C4A H3A CONECT C3C 4 NA C2C C4C H3C CONECT C3D 4 O1E C2D C4D H3D CONECT C3F 3 C2F C4F H3F CONECT C4A 3 C3A C5A H4A CONECT C4C 4 C3C O4C C5C H4C CONECT C4D 4 N1E C3D C5D H4D CONECT C4F 3 C1F C3F C5F CONECT O4C 2 C4C HD CONECT O4K 2 C2C H4K CONECT C5A 3 C4A C6A H5A CONECT C5C 4 C4C O5C C6C H5C CONECT C5D 4 C1D O2D C4D H5D CONECT C5F 3 C4F C6F H5F CONECT O5C 2 C1C C5C CONECT C6A 3 O1A C5A C7A CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT C6F 3 C1G C5F H6F CONECT C7A 3 C2A C6A H7A CONECT O6C 2 C6C H6A CONECT HA 1 NA CONECT H3C 1 C3C CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H1D 1 C1D CONECT H1E1 1 C1E CONECT H1E2 1 C1E CONECT H5D 1 C5D CONECT H1F 1 O1F CONECT H1E 1 N1E CONECT H1G 1 C1G CONECT H6F 1 C6F CONECT H1H1 1 C1H CONECT H1H2 1 C1H CONECT H1H3 1 C1H CONECT H4D 1 C4D CONECT H2D 1 C2D CONECT HB 1 O1E CONECT H3D 1 C3D CONECT H3A 1 C3A CONECT H7A 1 C7A CONECT H4K 1 O4K CONECT H3F 1 C3F CONECT HC 1 O2D CONECT H4A 1 C4A CONECT H4C 1 C4C CONECT H5A 1 C5A CONECT HD 1 O4C CONECT H5C 1 C5C CONECT H5F 1 C5F CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6A 1 O6C END HET 70B 79 HETNAM 70B Bis-(3-deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranos HETNAM 2 70B yl)-sulfide FORMUL 70B C28 H36 N2 O12 S1 RESIDUE 70U 43 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT C5M 4 C5 C8 H71 H72 CONECT C8 3 C5M O8 O9 CONECT O8 1 C8 CONECT O9 2 C8 C9 CONECT C9 4 O9 H91 H92 H93 CONECT C1' 4 N1 C2' O4' H1' CONECT O2' 2 C2' HO2' CONECT C2' 4 C1' O2' C3' H2' CONECT O3' 2 C3' HO3' CONECT C3' 4 C2' O3' C4' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H1' 1 C1' CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT HO3' 1 O3' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 70U 43 HETNAM 70U 5-(O-METHYLACETO)-2-THIO-2-DEOXY-URIDINE-5'-MONOPHOSPHA HETNAM 2 70U TE FORMUL 70U C12 H17 N2 O10 P1 S1 RESIDUE 70X 57 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C24 H3 CONECT C26 3 C27 C25 H4 CONECT C25 3 C26 C24 H5 CONECT C24 3 C29 C25 C23 CONECT C23 4 C24 N22 H6 H7 CONECT C14 3 C15 C19 C9 CONECT C15 3 C14 C16 H8 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C14 C18 H11 CONECT C20 3 C16 O21 N22 CONECT N1 3 C2 C6 H29 CONECT C2 4 N1 C3 C10 C11 CONECT C3 4 C2 C4 H12 H13 CONECT C4 3 C3 N5 O8 CONECT N5 3 C4 C6 C9 CONECT C6 3 N1 N5 N7 CONECT N7 2 C6 H14 CONECT O8 1 C4 CONECT C9 4 C14 N5 H16 H17 CONECT C10 4 C2 C12 C13 H18 CONECT C11 4 C2 H19 H20 H21 CONECT C12 4 C10 H22 H23 H24 CONECT C13 4 C10 H25 H26 H27 CONECT O21 1 C20 CONECT N22 3 C23 C20 H28 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C26 CONECT H5 1 C25 CONECT H6 1 C23 CONECT H7 1 C23 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 N7 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C13 CONECT H28 1 N22 CONECT H29 1 N1 END HET 70X 57 HETNAM 70X N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2 HETNAM 2 70X -yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide FORMUL 70X C23 H28 N4 O2 RESIDUE 70Y 61 CONECT C25 3 C26 C24 H1 CONECT C26 3 C25 C27 H2 CONECT C27 3 C26 C28 H3 CONECT C28 3 C27 C29 H4 CONECT C31 4 C10 H5 H6 H7 CONECT C29 3 C28 C24 H8 CONECT C24 3 C25 C29 C22 CONECT C23 4 C22 N19 H9 H10 CONECT C22 4 C24 C23 C21 H11 CONECT C20 3 N19 C21 O30 CONECT C4 3 C3 N5 O8 CONECT C2 4 C3 C11 N1 C10 CONECT C3 4 C4 C2 H12 H13 CONECT C11 4 C2 H14 H15 H16 CONECT C17 3 C16 C18 H17 CONECT C16 3 C17 C15 H18 CONECT C15 3 C16 C14 N19 CONECT C14 3 C15 C13 H19 CONECT C12 4 C10 H20 H21 H22 CONECT N1 3 C2 C6 H23 CONECT N5 3 C4 C6 C9 CONECT C6 3 N1 N5 N7 CONECT N7 2 C6 H24 CONECT O8 1 C4 CONECT C9 4 N5 C13 H25 H26 CONECT C10 4 C31 C2 C12 H27 CONECT C13 3 C14 C9 C18 CONECT C18 3 C17 C13 H28 CONECT N19 3 C23 C20 C15 CONECT C21 4 C22 C20 H29 H30 CONECT O30 1 C20 CONECT H1 1 C25 CONECT H2 1 C26 CONECT H3 1 C27 CONECT H4 1 C28 CONECT H5 1 C31 CONECT H6 1 C31 CONECT H7 1 C31 CONECT H8 1 C29 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C22 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C17 CONECT H18 1 C16 CONECT H19 1 C14 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 N1 CONECT H24 1 N7 CONECT H25 1 C9 CONECT H26 1 C9 CONECT H27 1 C10 CONECT H28 1 C18 CONECT H29 1 C21 CONECT H30 1 C21 END HET 70Y 61 HETNAM 70Y (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrro HETNAM 2 70Y lidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4 HETNAM 3 70Y (1H)-one FORMUL 70Y C25 H30 N4 O2 RESIDUE 710 57 CONECT C 3 C1 C3 H CONECT C1 3 C C2 C24 CONECT C2 3 C1 C5 H2 CONECT C3 3 C C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C2 C4 N CONECT N 3 C5 N6 HN CONECT N6 2 N C7 CONECT C7 3 C4 N6 C8 CONECT C8 3 C7 N9 C10 CONECT N9 3 C8 C12 HN9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 N9 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 4 C15 N18 H171 H172 CONECT N18 3 C17 C19 C23 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 N18 C22 H231 H232 CONECT C24 3 C1 C25 N28 CONECT C25 3 C24 N26 C29 CONECT N26 2 C25 N27 CONECT N27 3 N26 N28 H27 CONECT N28 2 C24 N27 CONECT C29 4 C25 O H291 H292 CONECT O 2 C29 HO CONECT H 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN 1 N CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H27 1 N27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HO 1 O END HET 710 57 HETNAM 710 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZ HETNAM 2 710 OL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL FORMUL 710 C24 H25 N7 O1 RESIDUE 711 65 CONECT N1 2 C1 HN1 CONECT C1 3 N1 N2 C2 CONECT N2 3 C1 HN21 HN2A CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C10 H11 CONECT C12 4 C6 N21 H121 H122 CONECT N21 3 C12 C21 C28 CONECT C21 3 N21 C22 N22 CONECT C22 4 C21 H221 H222 H223 CONECT N22 3 C21 C23 HN22 CONECT C23 3 N22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 O CONECT C27 3 C26 C28 H27 CONECT C28 3 N21 C23 C27 CONECT O 2 C26 C31 CONECT C31 4 O C32 C35 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 N31 H331 H332 CONECT N31 3 C33 C34 C36 CONECT C34 4 N31 C35 H341 H342 CONECT C35 4 C31 C34 H351 H352 CONECT C36 3 N31 N32 C37 CONECT N32 2 C36 HN32 CONECT C37 4 C36 H371 H372 H373 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN32 1 N32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET 711 65 HETSYN 711 ZK-806711 HETNAM 711 7-[[6-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-2-METHYL-BE HETNAM 2 711 NZIMIDAZOL-1-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID FORMUL 711 C27 H31 N6 O1 1+ RESIDUE 712 70 CONECT C 4 N C1 C3 C4 CONECT N 3 C HN1 HN2 CONECT C1 3 C O O2 CONECT O 2 C1 C33 CONECT O2 1 C1 CONECT C3 4 C H31A H32 H33 CONECT C4 4 C C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C9 H6 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 C6 C7 H9 CONECT C10 3 C5 C8 H10 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C33 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 N17 CONECT N17 3 C16 S C24 CONECT C18 3 C12 N19 O20 CONECT N19 3 C18 C25 HN19 CONECT O20 1 C18 CONECT S 4 N17 C21 O22 O23 CONECT C21 4 S H211 H212 H213 CONECT O22 1 S CONECT O23 1 S CONECT C24 4 N17 H241 H242 H243 CONECT C25 4 N19 C26 C32 H25 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C30 H27 CONECT C28 3 C29 C30 F CONECT C29 3 C28 C31 H29 CONECT C30 3 C27 C28 H30 CONECT C31 3 C26 C29 H31 CONECT C32 4 C25 H321 H322 H323 CONECT F 1 C28 CONECT C33 4 O C14 H331 H332 CONECT HN1 1 N CONECT HN2 1 N CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN19 1 N19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET 712 70 HETNAM 712 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[ME HETNAM 2 712 THYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLA HETNAM 3 712 LANINATE FORMUL 712 C28 H32 F1 N3 O5 S1 RESIDUE 714 53 CONECT O1 2 P1 HO1 CONECT P1 4 O1 O3 O2 C1 CONECT O3 2 P1 HO3 CONECT O2 1 P1 CONECT C1 4 P1 P2 C2 H1 CONECT P2 4 C1 O4 O5 O6 CONECT O4 1 P2 CONECT O5 2 P2 HO5 CONECT O6 2 P2 HO6 CONECT C2 4 C1 N1 H2 H2A CONECT N1 3 C2 C7 C3 CONECT C7 3 N1 C6 H7 CONECT C6 3 C7 C5 O7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 N1 C4 H3 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET 714 53 HETNAM 714 1-(2,2-diphosphonoethyl)-3-(octyloxy)pyridinium FORMUL 714 C15 H28 N1 O7 P2 1+ RESIDUE 715 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F10 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F9 CONECT C6 3 C1 C5 F46 CONECT F9 1 C5 CONECT F10 1 C2 CONECT C11 4 C3 C12 H111 H112 CONECT C12 4 C11 C15 N20 H12 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 N19 O22 CONECT N19 3 C16 C25 C29 CONECT N20 3 C12 H201 H202 CONECT O22 1 C16 CONECT C25 4 N19 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 C39 CONECT C28 3 N27 C29 N41 CONECT C29 4 N19 C28 H291 H292 CONECT C39 3 N27 N40 C42 CONECT N40 2 C39 N41 CONECT N41 2 C28 N40 CONECT C42 4 C39 F43 F44 F45 CONECT F43 1 C42 CONECT F44 1 C42 CONECT F45 1 C42 CONECT F46 1 C6 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 END HET 715 43 HETSYN 715 Sitagliptin HETNAM 715 (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRI HETNAM 2 715 AZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL) HETNAM 3 715 BUTAN-2-AMINE FORMUL 715 C16 H15 F6 N5 O1 RESIDUE 716 61 CONECT CX 3 CY CZ OX CONECT CY 4 CX N2 C3 HY CONECT CZ 3 CX N10 S13 CONECT OX 1 CX CONECT N2 3 CY C16 HN2 CONECT C3 4 CY C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 N8 N9 CONECT N8 3 C7 HN81 HN82 CONECT N9 2 C7 HN9 CONECT N10 2 CZ C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 S13 H12 CONECT S13 2 CZ C12 CONECT N14 3 C15 C21 H14 CONECT C15 4 N14 C16 C18 H15 CONECT C16 3 N2 C15 O17 CONECT O17 1 C16 CONECT C18 4 C15 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 N14 C22 O23 CONECT C22 3 C21 O24 C25 CONECT O23 1 C21 CONECT O24 1 C22 CONECT C25 3 C22 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL31 CONECT C30 3 C25 C29 H30 CONECT CL31 1 C29 CONECT HY 1 CY CONECT HN2 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 716 61 HETNAM 716 2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUAN HETNAM 2 716 IDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMID HETNAM 3 716 E FORMUL 716 C22 H27 Cl1 N6 O4 S1 RESIDUE 717 16 CONECT C1 3 N2 C5 C9 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 S8 CONECT N4 3 C3 C5 C6 CONECT C5 3 C1 N4 H5 CONECT C6 3 N4 C7 H6 CONECT C7 3 C6 S8 H7 CONECT S8 2 C3 C7 CONECT C9 4 C1 O10 H9 H9A CONECT O10 2 C9 HO10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO10 1 O10 END HET 717 16 HETNAM 717 imidazo[2,1-b][1,3]thiazol-6-ylmethanol FORMUL 717 C6 H6 N2 O1 S1 RESIDUE 719 68 CONECT N1 3 C2 C3 C8 CONECT C2 4 N1 C6 O9 H2 CONECT C3 3 N1 C4 N15 CONECT C4 3 C3 N5 C19 CONECT N5 2 C4 C8 CONECT C6 4 C2 C10 O25 H6 CONECT C7 3 C11 C12 C14 CONECT C8 3 N1 N5 H8 CONECT O9 2 C2 C13 CONECT C10 4 C6 C13 O30 H10 CONECT C11 3 C7 C17 O31 CONECT C12 3 C7 C16 H12 CONECT C13 4 O9 C10 C23 H13 CONECT C14 3 C7 O24 N26 CONECT N15 2 C3 C21 CONECT C16 3 C12 C18 C22 CONECT C17 3 C11 C18 O32 CONECT C18 3 C16 C17 H18 CONECT C19 3 C4 N20 N38 CONECT N20 2 C19 C21 CONECT C21 3 N15 N20 H21 CONECT C22 3 C16 C28 C29 CONECT C23 3 C13 C27 H23 CONECT O24 1 C14 CONECT O25 2 C6 HO25 CONECT N26 3 C14 C37 HN26 CONECT C27 3 C23 C37 H27 CONECT C28 3 C22 C34 H28 CONECT C29 3 C22 C35 H29 CONECT O30 2 C10 HO30 CONECT O31 2 C11 HO31 CONECT O32 2 C17 HO32 CONECT C33 3 C34 C35 F36 CONECT C34 3 C28 C33 H34 CONECT C35 3 C29 C33 H35 CONECT F36 1 C33 CONECT C37 4 N26 C27 H37 H37A CONECT N38 3 C19 C39 HN38 CONECT C39 4 N38 CA H39 H39A CONECT CA 4 C39 OB HA HAA CONECT OB 2 CA HOB CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HO25 1 O25 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO30 1 O30 CONECT HO31 1 O31 CONECT HO32 1 O32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HN38 1 N38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT HA 1 CA CONECT HAA 1 CA CONECT HOB 1 OB END HET 719 68 HETNAM 719 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-hydroxyet HETNAM 2 719 hylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluor HETNAM 3 719 ophenyl)-2,3-dihydroxy-benzamide FORMUL 719 C27 H27 F1 N6 O7 RESIDUE 71S 56 CONECT N22 3 C22 H221 H222 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H271 H272 H273 CONECT C25 3 C24 C26 H25 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C28 CONECT C28 4 C26 C29 H281 H282 CONECT C29 4 C28 C15 C18 H29 CONECT C15 3 C29 C14 C16 CONECT C14 3 C15 N11 H14 CONECT N18 3 C18 HA1 HB2 CONECT C12 3 C11 N11 H12 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C09 CONECT C09 4 C11 C08 H091 H092 CONECT C08 4 C09 C06 H081 H082 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H021 H022 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H05 CONECT C07 4 C04 H071 H072 H073 CONECT C18 4 C29 N18 H181 H182 CONECT N11 2 C14 C12 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HA1 1 N18 CONECT HB2 1 N18 CONECT H12 1 C12 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H05 1 C05 CONECT H021 1 N02 CONECT H022 1 N02 CONECT H03 1 C03 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H073 1 C07 END HET 71S 56 HETNAM 71S 6-[(2S)-3-amino-2-{5-[2-(6-amino-4-methylpyridin-2-yl)e HETNAM 2 71S thyl]pyridin-3-yl}propyl]-4-methylpyridin-2-amine FORMUL 71S C22 H28 N6 RESIDUE 720 38 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CH HAC1 HAC2 CONECT CG 3 N2 N1 HG CONECT CE1 4 CZ HE11 HE12 HE13 CONECT CE2 4 CZ N1 HE21 HE22 CONECT CZ 4 CE1 CE2 HZC1 HZC2 CONECT CH 4 CA CM HHC1 HHC2 CONECT CM 4 CH CA2 HMC1 HMC2 CONECT CA2 4 CM CB2 C HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD3 N2 CONECT CD3 3 CG2 N1 HD3 CONECT N2 2 CG CG2 CONECT C 3 CA2 O OXT CONECT N1 3 CG CE2 CD3 CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HHC1 1 CH CONECT HHC2 1 CH CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HZC1 1 CZ CONECT HZC2 1 CZ CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HG 1 CG CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD3 1 CD3 CONECT HXT 1 OXT END HET 720 38 HETNAM 720 (2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]PENTA HETNAM 2 720 NOIC ACID FORMUL 720 C12 H21 N3 O2 RESIDUE 721 41 CONECT O6 1 P2 CONECT P2 4 O6 O5 O4 C1 CONECT O5 2 P2 HO5 CONECT O4 2 P2 HO4 CONECT C1 4 P2 P1 C2 H1 CONECT P1 4 C1 O3 O2 O1 CONECT O3 1 P1 CONECT O2 2 P1 HO2 CONECT O1 2 P1 HO1 CONECT C2 4 C1 N1 H2 H2A CONECT N1 3 C2 C3 C7 CONECT C3 3 N1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C7 3 N1 C6 H7 CONECT C6 3 C5 C7 O7 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT HO5 1 O5 CONECT HO4 1 O4 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET 721 41 HETNAM 721 3-butoxy-1-(2,2-diphosphonoethyl)pyridinium FORMUL 721 C11 H20 N1 O7 P2 1+ RESIDUE 722 50 CONECT O1 2 P1 HO1 CONECT P1 4 O1 O3 O2 C1 CONECT O3 1 P1 CONECT O2 2 P1 HO2 CONECT C1 4 P1 P2 C2 H1 CONECT P2 4 C1 O4 O5 O6 CONECT O4 2 P2 HO4 CONECT O5 2 P2 HO5 CONECT O6 1 P2 CONECT C2 4 C1 N1 H2 H2A CONECT N1 3 C2 C7 C3 CONECT C7 3 N1 C6 H7 CONECT C6 3 C7 C5 O7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 N1 C4 H3 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET 722 50 HETNAM 722 1-(2,2-diphosphonoethyl)-3-(heptyloxy)pyridinium FORMUL 722 C14 H26 N1 O7 P2 1+ RESIDUE 723 34 CONECT N 3 C6 C7 HN CONECT CL 1 C14 CONECT C1 3 C2 C3 C7 CONECT O1 1 C7 CONECT C2 4 C1 C17 H2 H2A CONECT O2 2 C17 HO2 CONECT C3 3 C1 C4 C5 CONECT O3 1 C17 CONECT C4 3 C3 C8 C12 CONECT C5 3 C3 C6 C13 CONECT C6 3 N C5 C16 CONECT C7 3 N C1 O1 CONECT C8 3 C4 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C11 H12 CONECT C13 3 C5 C14 H13 CONECT C14 3 CL C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C6 C15 H16 CONECT C17 3 C2 O2 O3 CONECT HN 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET 723 34 HETNAM 723 (6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)aceti HETNAM 2 723 c acid FORMUL 723 C17 H12 Cl1 N1 O3 RESIDUE 724 35 CONECT N1 3 N2 C3 C12 CONECT N2 3 N1 C14 HN2 CONECT C3 3 N1 C13 O19 CONECT N4 3 C5 C8 HN4 CONECT C5 3 N4 C6 O10 CONECT C6 4 C5 N7 C11 C12 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N4 N7 O9 CONECT O9 1 C8 CONECT O10 1 C5 CONECT C11 4 C6 H11 H11A H11B CONECT C12 4 N1 C6 H12 H12A CONECT C13 3 C3 C14 C18 CONECT C14 3 N2 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O20 CONECT C18 3 C13 C17 H18 CONECT O19 1 C3 CONECT O20 2 C17 C21 CONECT C21 4 O20 H21 H21A H21B CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 724 35 HETSYN 724 5-[(1,3-DIHYDRO-5-METHOXY-3-OXO-2H-INDAZOL-2-YL)METHYL] HETSYN 2 724 -5-METHYL-2,4-IMIDAZOLIDINEDIONE HETNAM 724 (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)me HETNAM 2 724 thyl]-5-methylimidazolidine-2,4-dione FORMUL 724 C13 H14 N4 O4 RESIDUE 727 42 CONECT N1 3 N2 C3 C12 CONECT N2 3 N1 C14 HN2 CONECT C3 3 N1 C13 O19 CONECT N4 3 C5 C8 HN4 CONECT C5 3 N4 C6 O10 CONECT C6 4 C5 N7 C11 C12 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N4 N7 O9 CONECT O9 1 C8 CONECT O10 1 C5 CONECT C11 3 C6 C22 C26 CONECT C12 4 N1 C6 H12 H12A CONECT C13 3 C3 C14 C18 CONECT C14 3 N2 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O20 CONECT C18 3 C13 C17 H18 CONECT O19 1 C3 CONECT O20 2 C17 C21 CONECT C21 4 O20 H21 H21A H21B CONECT C22 3 C11 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C11 C25 H26 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET 727 42 HETNAM 727 (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)me HETNAM 2 727 thyl]-5-phenylimidazolidine-2,4-dione FORMUL 727 C18 H16 N4 O4 RESIDUE 728 50 CONECT CAA 3 CAB CAF H1 CONECT CAB 3 CAA CAC H2 CONECT CAC 3 CAB NAG CAD CONECT NAG 3 CAC H3 H4 CONECT CAD 3 CAC CAE H5 CONECT CAE 3 CAD CAF H6 CONECT CAF 3 CAA CAE CAH CONECT CAH 4 CAF NAI H7 H8 CONECT NAI 3 CAH CAJ H9 CONECT CAJ 3 NAI OAL N CONECT OAL 1 CAJ CONECT N 3 CAJ CA H10 CONECT CA 4 N C H11 H12 CONECT C 3 CA O NAP CONECT O 1 C CONECT NAP 3 C CAQ CAT CONECT CAQ 4 NAP CAR H13 H14 CONECT CAR 4 CAQ CAS H15 H16 CONECT CAS 4 CAR CAT H17 H18 CONECT CAT 4 NAP CAS CAU H19 CONECT CAU 3 CAT CAX CAZ CONECT CAX 3 CAU CAW H20 CONECT CAW 3 CAX CAV H21 CONECT CAV 3 CAW CAY H22 CONECT CAY 3 CAV CAZ H23 CONECT CAZ 3 CAU CAY BR CONECT BR 1 CAZ CONECT H1 1 CAA CONECT H2 1 CAB CONECT H3 1 NAG CONECT H4 1 NAG CONECT H5 1 CAD CONECT H6 1 CAE CONECT H7 1 CAH CONECT H8 1 CAH CONECT H9 1 NAI CONECT H10 1 N CONECT H11 1 CA CONECT H12 1 CA CONECT H13 1 CAQ CONECT H14 1 CAQ CONECT H15 1 CAR CONECT H16 1 CAR CONECT H17 1 CAS CONECT H18 1 CAS CONECT H19 1 CAT CONECT H20 1 CAX CONECT H21 1 CAW CONECT H22 1 CAV CONECT H23 1 CAY END HET 728 50 HETNAM 728 1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-bromophenyl)pyrrolidi HETNAM 2 728 n-1-yl]-2-oxoethyl}urea FORMUL 728 C20 H23 Br1 N4 O2 RESIDUE 72B 70 CONECT N1 3 RU C18 C19 CONECT N2 3 RU C20 C26 CONECT C1 4 S4 N3 H1 H2 CONECT C2 4 C3 S3 H3 H4 CONECT C3 4 C2 S1 H5 H6 CONECT C4 4 S1 C21 H7 H8 CONECT C5 4 N4 H9 H10 H11 CONECT S1 3 C3 C4 RU CONECT S2 3 RU C22 C23 CONECT S3 3 C2 RU C24 CONECT F1 1 C27 CONECT S4 2 C1 H12 CONECT O1 1 C9 CONECT O2 1 C10 CONECT O3 2 C15 C25 CONECT N3 2 C1 RU CONECT N4 3 C5 C21 H14 CONECT N5 3 C9 C10 H16 CONECT C6 3 C7 C27 H17 CONECT C7 3 C6 C8 C20 CONECT C8 3 C7 C9 C11 CONECT C9 3 O1 N5 C8 CONECT C10 3 O2 N5 C11 CONECT C11 3 C8 C10 C12 CONECT C12 3 C11 C13 C19 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H18 CONECT C15 3 O3 C14 C16 CONECT C16 3 C15 C17 H19 CONECT C17 3 C16 C18 H20 CONECT C18 3 N1 C13 C17 CONECT C19 3 N1 C12 C20 CONECT C20 3 N2 C7 C19 CONECT C21 4 C4 N4 C22 H21 CONECT C22 4 S2 C21 H22 H23 CONECT C23 4 S2 C24 H24 H25 CONECT C24 4 S3 C23 H26 H27 CONECT C25 4 O3 H28 H29 H30 CONECT C26 3 N2 C27 H31 CONECT C27 3 F1 C6 C26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 S4 CONECT H14 1 N4 CONECT H16 1 N5 CONECT H17 1 C6 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C26 END HET 72B 70 HETSYN 72B (3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole HETSYN 2 72B -5,7(6H,12H)-dionato)(N-methyl-1,4,7-trithiacyclodecan- HETSYN 3 72B 9-amine)ruthenium(II)-isothiocyanate, FL772 HETNAM 72B [(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrid HETNAM 2 72B o[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kap HETNAM 3 72B pa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~ HETNAM 4 72B 1~,S~4~,S~7~)ruthenium FORMUL 72B C27 H29 F1 N5 O3 Ru1 S4 RESIDUE 72X 81 CONECT C1 4 O2 C3 C15 C48 CONECT O2 2 C1 HO2 CONECT C3 3 C1 C4 C5 CONECT C4 3 C3 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C8 H6 CONECT C7 3 C5 C8 CL1 CONECT C8 3 C6 C7 H8 CONECT C15 4 C1 C18 H15 H15A CONECT C18 4 C15 C21 H18 H18A CONECT C21 4 C18 C24 H21 H21A CONECT C24 4 C21 O27 H24 H24A CONECT O27 2 C24 C28 CONECT C28 4 O27 H28 H28A H28B CONECT C32 4 C33 C34 N42 H32 CONECT C33 4 C32 N35 H33 H33A CONECT C34 4 C32 C36 H34 H34A CONECT N35 3 C33 C51 HN35 CONECT C36 4 C34 C37 C40 H36 CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C41 H39 H39A CONECT C40 4 C36 C41 H40 H40A CONECT C41 4 C39 C40 H41 H41A CONECT N42 3 C32 C43 HN42 CONECT C43 3 N42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 C49 C50 CONECT C46 4 C47 C50 H46 H46A CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C1 C47 C49 H48 CONECT C49 4 N45 C48 H49 H49A CONECT C50 4 N45 C46 H50 H50A CONECT C51 4 N35 H51 H51A H51B CONECT CL1 1 C7 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT HN42 1 N42 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 END HET 72X 81 HETNAM 72X (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypent HETNAM 2 72X yl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}p HETNAM 3 72X iperidine-1-carboxamide FORMUL 72X C28 H46 Cl1 N3 O3 RESIDUE 730 74 CONECT S1 4 O39 O38 N12 C2 CONECT O39 1 S1 CONECT O38 1 S1 CONECT N12 3 S1 C13 HN12 CONECT C13 4 N12 C24 C14 H13 CONECT C24 3 C13 N26 O25 CONECT N26 3 C24 C31 C27 CONECT C31 4 N26 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 C32 C28 H29 CONECT C32 4 C29 C33 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C33 C35 HN34 CONECT C35 3 N34 N37 N36 CONECT N37 2 C35 HN37 CONECT N36 3 C35 H361 H362 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 N26 C28 H271 H272 CONECT O25 1 C24 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C21 C18 CONECT C21 3 C19 N23 N22 CONECT N23 2 C21 HN23 CONECT N22 3 C21 H221 H222 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT C2 3 S1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C11 C4 CONECT C11 3 C5 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C4 H8 CONECT C4 3 C5 C8 C3 CONECT C3 3 C2 C4 H3 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN34 1 N34 CONECT HN37 1 N37 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H3 1 C3 END HET 730 74 HETNAM 730 (S)-3-(3-(4-(2-GUANIDINOETHYL)PIPERIDIN-1-YL)-2-(NAPHTH HETNAM 2 730 ALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE FORMUL 730 C28 H35 N7 O3 S1 RESIDUE 732 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL8 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C9 O12 CONECT CL8 1 C5 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C13 CONECT O12 2 C7 C11 CONECT C13 3 C11 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 4 N15 C17 C18 H16 CONECT C17 4 C16 C22 C26 H17 CONECT C18 3 C16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H221 CONECT C21 4 N20 H21 H21A H231 CONECT C22 4 C17 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C17 C25 H26 H26A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H221 1 N20 CONECT H231 1 C21 END HET 732 49 HETNAM 732 5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino) HETNAM 2 732 -2-oxoethyl]furan-2-carboxamide FORMUL 732 C20 H23 Cl1 N2 O3 RESIDUE 734 39 CONECT CAA 3 CAK CAP HAA CONECT CAB 3 CAC CAL OAX CONECT CAC 3 CAB CAD CAM CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAG CLAY CONECT CAF 3 CAM CAQ OAW CONECT CAG 3 CAE CAH CAL CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI NAV HAJ CONECT CAK 3 CAA CAN HAK CONECT CAL 3 CAB CAG NAV CONECT CAM 4 CAC CAF NAT HAM CONECT CAN 3 CAK NAU HAN CONECT CAO 3 CAP NAT NAU CONECT CAP 3 CAA CAO HAP CONECT CAQ 3 CAF CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR OAW HAS CONECT NAT 3 CAM CAO HNAT CONECT NAU 2 CAN CAO CONECT NAV 2 CAJ CAL CONECT OAW 2 CAF CAS CONECT OAX 2 CAB HOAX CONECT CLAY 1 CAE CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HNAT 1 NAT CONECT HOAX 1 OAX END HET 734 39 HETNAM 734 5-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]qui HETNAM 2 734 nolin-8-ol FORMUL 734 C19 H14 Cl1 N3 O2 RESIDUE 735 54 CONECT C1 4 C2 H34 H35 H36 CONECT C2 3 C1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 C24 CONECT S5 2 C4 C6 CONECT C6 3 C2 S5 C7 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 H41 CONECT C10 4 N9 C11 H42 H43 CONECT C11 3 C10 C12 C23 CONECT C12 3 C11 C13 H47 CONECT C13 3 C12 C14 H46 CONECT C14 3 C13 O15 C22 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 C18 C19 CONECT C17 4 C16 H48 H49 H50 CONECT C18 4 C16 H51 H52 H53 CONECT C19 3 C16 O20 O21 CONECT O20 2 C19 H54 CONECT O21 1 C19 CONECT C22 3 C14 C23 H45 CONECT C23 3 C11 C22 H44 CONECT C24 3 C4 C25 C29 CONECT C25 3 C24 C26 H40 CONECT C26 3 C25 C27 H39 CONECT C27 3 C26 C28 C30 CONECT C28 3 C27 C29 H38 CONECT C29 3 C24 C28 H37 CONECT C30 4 C27 F31 F32 F33 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT H34 1 C1 CONECT H35 1 C1 CONECT H36 1 C1 CONECT H37 1 C29 CONECT H38 1 C28 CONECT H39 1 C26 CONECT H40 1 C25 CONECT H41 1 N9 CONECT H42 1 C10 CONECT H43 1 C10 CONECT H44 1 C23 CONECT H45 1 C22 CONECT H46 1 C13 CONECT H47 1 C12 CONECT H48 1 C17 CONECT H49 1 C17 CONECT H50 1 C17 CONECT H51 1 C18 CONECT H52 1 C18 CONECT H53 1 C18 CONECT H54 1 O20 END HET 735 54 HETNAM 735 2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL HETNAM 2 735 ]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPAN HETNAM 3 735 OIC ACID FORMUL 735 C23 H21 F3 N2 O4 S1 RESIDUE 736 61 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C9 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C9 4 C3 C10 C24 H9 CONECT C10 3 C9 C11 C18 CONECT C11 3 C10 C12 C21 CONECT C12 3 C11 C13 N1 CONECT C13 3 C4 C12 H13 CONECT C18 3 C10 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 CL40 CONECT C21 3 C11 C20 H21 CONECT C24 4 C9 C25 C29 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 S1 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C24 C28 H291 H292 CONECT CL40 1 C20 CONECT S1 4 N27 O1 C15 O2 CONECT N1 3 C12 C2 C7 CONECT C2 4 N1 C8 H21A H22 CONECT C7 4 N1 C14 H71 H72 CONECT C8 4 C2 N3 H81 H82 CONECT C14 4 C7 N3 H141 H142 CONECT N3 3 C8 C14 HN3 CONECT O1 1 S1 CONECT C15 4 S1 H151 H152 H153 CONECT O2 1 S1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 736 61 HETNAM 736 (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6- HETNAM 2 736 PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE FORMUL 736 C24 H29 Cl1 N4 O2 S1 RESIDUE 737 78 CONECT CX 3 CY CZ OX CONECT CY 4 CX N05 C06 HY CONECT CZ 3 CX N31 S34 CONECT OX 1 CX CONECT N05 3 CY C13 H05 CONECT C06 4 CY C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 C10 H09 CONECT C10 3 N09 N11 N12 CONECT N11 3 C10 H111 H112 CONECT N12 2 C10 H12 CONECT C13 3 N05 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 N16 H151 H152 CONECT N16 3 C15 C17 C21 CONECT C17 3 N16 N18 C23 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 N22 CONECT C21 3 N16 C20 O30 CONECT N22 3 C20 C35 H22 CONECT C23 3 C17 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C29 CONECT C28 3 C23 C27 H28 CONECT C29 4 C27 H291 H292 H293 CONECT O30 1 C21 CONECT N31 2 CZ C32 CONECT C32 3 N31 C33 H32 CONECT C33 3 C32 S34 H33 CONECT S34 2 CZ C33 CONECT C35 4 N22 C36 H351 H352 CONECT C36 3 C35 C37 C45 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 N44 H43 CONECT N44 2 C43 C45 CONECT C45 3 C36 C40 N44 CONECT HY 1 CY CONECT H05 1 N05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H09 1 N09 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 C19 CONECT H22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 END HET 737 78 HETNAM 737 N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-2-{6-OXO- HETNAM 2 737 5-[(QUINOLIN-8-YLMETHYL)-AMINO]-2-M-TOLYL-6H-PYRIMIDIN- HETNAM 3 737 1-YL}-ACETAMIDE FORMUL 737 C32 H33 N9 O3 S1 RESIDUE 738 34 CONECT F19 1 C16 CONECT C16 3 F19 C18 C14 CONECT C18 3 C16 C21 H18 CONECT C21 3 C18 C20 H21 CONECT C20 3 C21 C17 H20 CONECT C17 3 C20 C14 H17 CONECT C14 3 C16 C17 C13 CONECT C13 3 C14 O15 N10 CONECT O15 1 C13 CONECT N10 3 C13 C5 HN10 CONECT C5 3 N10 C2 S7 CONECT C2 3 C5 C6 C1 CONECT C6 2 C2 N11 CONECT N11 1 C6 CONECT S7 2 C5 C3 CONECT C3 3 S7 C8 C1 CONECT C8 4 C3 C12 H81 H82 CONECT C12 4 C8 C9 H121 H122 CONECT C9 4 C12 C4 H91 H92 CONECT C4 4 C9 C1 H41 H42 CONECT C1 3 C2 C3 C4 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H17 1 C17 CONECT HN10 1 N10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H41 1 C4 CONECT H42 1 C4 END HET 738 34 HETNAM 738 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluo HETNAM 2 738 robenzamide FORMUL 738 C16 H13 F1 N2 O1 S1 RESIDUE 739 73 CONECT CBC 4 SCC CAC HBC1 HBC2 CONECT SCC 2 CBC HCC CONECT CC 4 CAC NI HCC1 HCC2 CONECT NC 3 CAC HNC1 HNC2 CONECT CAC 4 CBC CC NC HAC CONECT NI 3 CC CAI HNI CONECT CAI 4 NI CBI CI HAI CONECT CBI 4 CAI CCI CDI HBI CONECT CCI 4 CBI HCI1 HCI2 HCI3 CONECT CDI 4 CBI CEI HDI1 HDI2 CONECT CEI 4 CDI HEI1 HEI2 HEI3 CONECT CI 4 CAI O'F HI1 HI2 CONECT O'F 2 CI CAF CONECT CAF 4 O'F CBF CF HAF CONECT CBF 4 CAF CCF HBF1 HBF2 CONECT CCF 3 CBF CDF CEF CONECT CDF 3 CCF CFF HDF CONECT CEF 3 CCF CGF HEF CONECT CFF 3 CDF CHF HFF CONECT CGF 3 CEF CHF HGF CONECT CHF 3 CFF CGF HHF CONECT CF 3 CAF OF NM CONECT OF 1 CF CONECT NM 3 CF CAM HNM CONECT CAM 4 NM CBM CM HAM CONECT CBM 4 CAM CCM HBM1 HBM2 CONECT CCM 4 CBM SDM HCM1 HCM2 CONECT SDM 4 CCM ODM OEM CEM CONECT ODM 1 SDM CONECT OEM 1 SDM CONECT CEM 4 SDM HEM1 HEM2 HEM3 CONECT CM 3 CAM O OXT CONECT O 2 CM HO CONECT OXT 1 CM CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HCC 1 SCC CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HNC1 1 NC CONECT HNC2 1 NC CONECT HAC 1 CAC CONECT HNI 1 NI CONECT HAI 1 CAI CONECT HBI 1 CBI CONECT HCI1 1 CCI CONECT HCI2 1 CCI CONECT HCI3 1 CCI CONECT HDI1 1 CDI CONECT HDI2 1 CDI CONECT HEI1 1 CEI CONECT HEI2 1 CEI CONECT HEI3 1 CEI CONECT HI1 1 CI CONECT HI2 1 CI CONECT HAF 1 CAF CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HDF 1 CDF CONECT HEF 1 CEF CONECT HFF 1 CFF CONECT HGF 1 CGF CONECT HHF 1 CHF CONECT HNM 1 NM CONECT HAM 1 CAM CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HCM1 1 CCM CONECT HCM2 1 CCM CONECT HEM1 1 CEM CONECT HEM2 1 CEM CONECT HEM3 1 CEM CONECT HO 1 O END HET 739 73 HETSYN 739 L-739,750 HETNAM 739 2(S)-{2(S)-[2(R)-AMINO-3-MERCAPTO]PROPYLAMINO-3(S)-METH HETNAM 2 739 YL}PENTYLOXY-3-PHENYLPROPIONYLMETHIONINE SULFONE FORMUL 739 C23 H39 N3 O6 S2 RESIDUE 73B 54 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 N2 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 4 C3 N1 C11 H7 CONECT N1 3 C4 C5 H8 CONECT C5 3 N1 C6 C10 CONECT C6 3 C5 C7 H9 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 CL1 C9 CONECT CL1 1 C8 CONECT C9 3 C8 C10 H11 CONECT C10 3 C5 C9 H12 CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H13 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 N2 CONECT N2 3 C2 C16 C17 CONECT C17 3 N2 C18 O1 CONECT C18 4 C17 H16 H17 H18 CONECT O1 1 C17 CONECT C19 3 C13 C20 C24 CONECT C20 3 C19 C21 H19 CONECT C21 3 C20 C22 H20 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H21 CONECT C24 3 C19 C23 H22 CONECT C25 3 C22 O2 O3 CONECT O2 1 C25 CONECT O3 2 C25 H23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 N1 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C23 CONECT H22 1 C24 CONECT H23 1 O3 END HET 73B 54 HETNAM 73B 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl- HETNAM 2 73B 1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid FORMUL 73B C25 H23 Cl1 N2 O3 RESIDUE 73Q 28 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 N1 C12 CONECT N1 2 C2 N2 CONECT N2 3 N1 C3 C4 CONECT C3 4 N2 H31 H32 H33 CONECT C4 3 N2 N3 C12 CONECT N3 3 C4 O1 C5 CONECT O1 2 N3 HO1 CONECT C5 3 N3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 CL C9 CONECT CL 1 C8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 O2 C12 CONECT O2 1 C11 CONECT C12 3 C2 C4 C11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 END HET 73Q 28 HETNAM 73Q 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO HETNAM 2 73Q [3,4-B]QUINOLIN-4-ONE FORMUL 73Q C12 H10 Cl1 N3 O2 RESIDUE 73V 69 CONECT C19 4 C18 H191 H192 H193 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 N3 H171 H172 CONECT N3 3 C17 C16 HN3 CONECT C10 3 C15 C11 C9 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C9 4 C10 O7 H91 H92 CONECT O1 2 C3 C2 CONECT C3 4 O1 C4 C2 H3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT C2 4 O1 C3 C16 H2 CONECT C16 3 N3 C2 O2 CONECT O2 1 C16 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C20 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C20 4 C5 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C21 4 C20 H211 H212 H213 CONECT C23 4 C22 H231 H232 H233 CONECT N2 3 C6 C7 C24 CONECT C7 4 N2 C8 C26 H7 CONECT C8 3 C7 O7 O6 CONECT O7 2 C9 C8 CONECT O6 1 C8 CONECT C26 4 C7 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 N2 C25 H241 H242 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN3 1 N3 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H7 1 C7 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 END HET 73V 69 HETSYN 73V CA073, N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL)- HETSYN 2 73V L-ISOLEUCYL-L-PROLINE BENZYL ESTER HETNAM 73V BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL HETNAM 2 73V }CARBONYL)-L-ISOLEUCYL-L-PROLINATE FORMUL 73V C25 H35 N3 O6 RESIDUE 740 59 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 3 C7 N9 O24 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 N11 C18 CONECT N11 2 C10 N12 CONECT N12 3 N11 C13 H12 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C10 C13 C17 CONECT N19 3 C16 C22 S1 CONECT C22 4 N19 C9 H221 H222 CONECT O24 1 C8 CONECT C9 4 C22 C12 H91 H92 CONECT S1 4 N19 C12 O2 O3 CONECT C12 4 C9 S1 H121 H122 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C11 4 N1 C23 H111 H112 CONECT N1 3 C1 C11 C19 CONECT C19 4 N1 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C23 H211 H212 CONECT C23 4 C11 C21 H231 H232 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN9 1 N9 CONECT H12 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 END HET 740 59 HETNAM 740 N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]- HETNAM 2 740 2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE FORMUL 740 C23 H27 N5 O3 S1 RESIDUE 741 67 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 O12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT N7 2 C4 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 C32 CONECT C10 3 C5 C9 N17 CONECT O11 2 C1 C16 CONECT O12 2 C2 C13 CONECT C13 4 O12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 N34 H15 H15A CONECT C16 4 O11 H16 H16A H16B CONECT N17 3 C10 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 S25 CONECT C22 3 C21 C23 CL24 CONECT C23 3 C18 C22 H23 CONECT CL24 1 C22 CONECT S25 2 C21 C26 CONECT C26 3 S25 N27 N30 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 H28 CONECT C29 3 C28 N30 H29 CONECT N30 3 C26 C29 C31 CONECT C31 4 N30 H31 H31A H31B CONECT C32 2 C9 N33 CONECT N33 1 C32 CONECT N34 3 C15 C35 C36 CONECT C35 4 N34 C37 H35 H35A CONECT C36 4 N34 H36 H36A H36B CONECT C37 4 C35 O38 H37 H37A CONECT O38 2 C37 HO38 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HO38 1 O38 END HET 741 67 HETNAM 741 4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]a HETNAM 2 741 mino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-meth HETNAM 3 741 oxy-quinoline-3-carbonitrile FORMUL 741 C27 H29 Cl1 N6 O3 S1 RESIDUE 742 63 CONECT CAA 4 CAJ HAA1 HAA2 HAA3 CONECT CAJ 4 CAA CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 4 CAS PAY HAT1 HAT2 CONECT PAY 4 CAT CAB CAC CAU CONECT CAB 4 PAY HAB1 HAB2 HAB3 CONECT CAC 4 PAY HAC1 HAC2 HAC3 CONECT CAU 4 PAY CAV HAU1 HAU2 CONECT CAV 4 CAU PAX PAW HAV CONECT PAX 4 CAV OAH OAI OAE CONECT OAH 2 PAX HOAH CONECT OAI 2 PAX HOAI CONECT OAE 1 PAX CONECT PAW 4 CAV OAF OAG OAD CONECT OAF 1 PAW CONECT OAG 2 PAW HOAG CONECT OAD 2 PAW HOAD CONECT HOAH 1 OAH CONECT HOAI 1 OAI CONECT HAV 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HOAG 1 OAG CONECT HOAD 1 OAD END HET 742 63 HETNAM 742 (2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM FORMUL 742 C16 H38 O6 P3 1+ RESIDUE 743 59 CONECT C1 3 F1 C2 C6 CONECT F1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C10 O14 H13 H13A CONECT O14 2 C13 N15 CONECT N15 2 O14 C16 CONECT C16 3 N15 C17 C26 CONECT C17 4 C16 C18 C22 H17 CONECT C18 3 C17 O18 C19 CONECT O18 1 C18 CONECT C19 4 C18 C20 C23 H19 CONECT C20 4 C19 C21 C24 C25 CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C17 C21 O22 CONECT O22 1 C22 CONECT C23 2 C19 N23 CONECT N23 1 C23 CONECT C24 4 C20 H24 H24A H24B CONECT C25 4 C20 H25 H25A H25B CONECT C26 4 C16 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET 743 59 HETNAM 743 (1R,5R)-5-{(1Z)-N-[(4'-fluorobiphenyl-4-yl)methoxy]buta HETNAM 2 743 nimidoyl}-2,2-dimethyl-4,6-dioxocyclohexanecarbonitrile FORMUL 743 C26 H27 F1 N2 O3 RESIDUE 744 46 CONECT C1 4 C2 C6 H8 H1 CONECT C2 4 C1 C3 H2 H10 CONECT C3 4 C2 C4 N11 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H4 H5 CONECT C6 4 C1 C5 H7 H6 CONECT C7 3 C8 N11 O15 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 C15 HN13 CONECT O14 1 C12 CONECT O15 1 C7 CONECT C15 3 N13 C20 C16 CONECT C20 3 C15 C23 C19 CONECT C23 4 C20 H231 H232 H233 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 CL1 C16 CONECT CL1 1 C17 CONECT C16 3 C15 C17 H16 CONECT HN13 1 N13 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H7 1 C6 CONECT H6 1 C6 CONECT H8 1 C1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H10 1 C2 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET 744 46 HETNAM 744 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRR HETNAM 2 744 OLIDINE-3-CARBOXAMIDE FORMUL 744 C18 H23 Cl1 N2 O2 RESIDUE 745 40 CONECT C1 3 C2 C6 C23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C4 C12 H13 CONECT C17 3 C12 N18 N19 CONECT N18 2 C17 H18 CONECT N19 3 C17 H191 H192 CONECT C23 4 C1 C24 C7 H23 CONECT C24 4 C23 C25 C7 H24 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT C7 4 C23 C24 H71 H72 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H71 1 C7 CONECT H72 1 C7 END HET 745 40 HETNAM 745 TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2-CARBOXAMIDI HETNAM 2 745 NE FORMUL 745 C20 H18 N2 RESIDUE 746 80 CONECT C1 3 C2 C9 C11 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C2 C5 N19 CONECT C5 3 C4 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C1 C7 H9 CONECT C11 3 C1 N12 C17 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 N47 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 C60 CONECT C17 3 C11 N16 H17 CONECT N19 3 C4 C21 HN19 CONECT C21 3 N19 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 C24 C31 CONECT C24 3 C23 C26 H24 CONECT C26 3 C24 C28 H26 CONECT C28 3 C26 C29 C33 CONECT C29 3 C28 C31 H29 CONECT C31 3 C23 C29 H31 CONECT C33 4 C28 C34 C38 C42 CONECT C34 4 C33 H34 H34A H34B CONECT C38 4 C33 H38 H38A H38B CONECT C42 4 C33 H42 H42A H42B CONECT C46 3 N47 C48 C52 CONECT N47 3 C13 C46 HN47 CONECT C48 3 C46 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 C71 CONECT C51 3 C50 C52 H51 CONECT C52 3 C46 C51 H52 CONECT C60 4 N16 H60 H60A H60B CONECT C71 3 C50 O72 N83 CONECT O72 1 C71 CONECT C81 4 C82 O86 H81 H81A CONECT C82 4 C81 N83 H82 H82A CONECT N83 3 C71 C82 C84 CONECT C84 4 N83 C85 H84 H84A CONECT C85 4 C84 O86 H85 H85A CONECT O86 2 C81 C85 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H17 1 C17 CONECT HN19 1 N19 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT HN47 1 N47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT H60B 1 C60 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H82 1 C82 CONECT H82A 1 C82 CONECT H84 1 C84 CONECT H84A 1 C84 CONECT H85 1 C85 CONECT H85A 1 C85 END HET 746 80 HETSYN 746 CGI1746 HETNAM 746 4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4 HETNAM 2 746 -ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl HETNAM 3 746 )phenyl]benzamide FORMUL 746 C34 H37 N5 O4 RESIDUE 749 67 CONECT CAA 4 CAW HAA HAAA HAAB CONECT CAB 4 CAW HAB HABA HABB CONECT CAC 4 CAX HAC HACA HACB CONECT CAD 4 CAX HAD HADA HADB CONECT CAE 4 CAY HAE HAEA HAEB CONECT CAF 4 CAZ HAF HAFA HAFB CONECT OAG 1 PBB CONECT OAH 2 PBC HOAH CONECT OAI 2 PBB HOAI CONECT OAJ 2 PBB HOAJ CONECT OAK 1 PBC CONECT OAL 2 PBC HOAL CONECT CAM 3 CAQ CAW HAM CONECT CAN 3 CAR CAX HAN CONECT CAO 3 CAS CAY HAO CONECT CAP 3 CAT CAZ HAP CONECT CAQ 4 CAM CAU HAQ HAQA CONECT CAR 4 CAN CAV HAR HARA CONECT CAS 4 CAO CBA HAS HASA CONECT CAT 4 CAP CBA HAT HATA CONECT CAU 4 CAQ CAY HAU HAUA CONECT CAV 4 CAR CAZ HAV HAVA CONECT CAW 3 CAA CAB CAM CONECT CAX 3 CAC CAD CAN CONECT CAY 3 CAE CAO CAU CONECT CAZ 3 CAF CAP CAV CONECT CBA 4 CAS CAT PBB PBC CONECT PBB 4 OAG OAI OAJ CBA CONECT PBC 4 OAH OAK OAL CBA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HOAH 1 OAH CONECT HOAI 1 OAI CONECT HOAJ 1 OAJ CONECT HOAL 1 OAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV END HET 749 67 HETNAM 749 [(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetr HETNAM 2 749 aene-9,9-diyl]bis(phosphonic acid) FORMUL 749 C21 H38 O6 P2 RESIDUE 74A 87 CONECT C1 3 N1 O1 C15 CONECT F1 1 C17 CONECT N1 3 C1 C9 C22 CONECT O1 1 C1 CONECT C2 3 C3 C10 C13 CONECT F2 1 C18 CONECT N2 3 C4 C6 HN2 CONECT O2 1 C3 CONECT C3 3 C2 O2 N4 CONECT N3 3 C5 C23 HN3 CONECT O3 1 C4 CONECT C4 3 N2 O3 C7 CONECT N4 3 C3 C24 C25 CONECT O4 2 C8 HO4 CONECT C5 4 N3 C8 C9 H5 CONECT C6 4 N2 C8 C12 H6 CONECT C7 3 C4 C10 C14 CONECT C8 4 O4 C5 C6 H8 CONECT C9 4 N1 C5 H9 H9A CONECT C10 3 C2 C7 H10 CONECT C11 3 C12 C20 C21 CONECT C12 4 C6 C11 H12 H12A CONECT C13 3 C2 C19 H13 CONECT C14 3 C7 C19 H14 CONECT C15 3 C1 C26 C27 CONECT C16 3 C17 C18 H16 CONECT C17 3 F1 C16 C20 CONECT C18 3 F2 C16 C21 CONECT C19 3 C13 C14 C28 CONECT C20 3 C11 C17 H20 CONECT C21 3 C11 C18 H21 CONECT C22 4 N1 C23 H22 H22A CONECT C23 4 N3 C22 H23 H23A CONECT C24 4 N4 C29 H24 H24A CONECT C25 4 N4 C30 H25 H25A CONECT C26 3 C15 C34 H26 CONECT C27 3 C15 C33 H27 CONECT C28 4 C19 H28 H28A H28B CONECT C29 4 C24 C31 H29 H29A CONECT C30 4 C25 C32 H30 H30A CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C30 H32 H32A H32B CONECT C33 3 C27 C35 H33 CONECT C34 3 C26 C35 H34 CONECT C35 3 C33 C34 H35 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 74A 87 HETNAM 74A N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4- HETNAM 2 74A (phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipr HETNAM 3 74A opylbenzene-1,3-dicarboxamide FORMUL 74A C35 H42 F2 N4 O4 RESIDUE 74M 59 CONECT C2 4 O1 C3 C10 H2 CONECT O1 2 C2 C3 CONECT C3 4 C2 O1 C4 H3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C14 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C14 4 C5 C16 C15 H14 CONECT C16 4 C14 C17 H161 H162 CONECT C15 4 C14 H151 H152 H153 CONECT C17 4 C16 H171 H172 H173 CONECT N2 3 C6 C7 C18 CONECT C7 4 N2 C8 C20 H7 CONECT C8 3 C7 O6 O7 CONECT O6 1 C8 CONECT C20 4 C7 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 N2 C19 H181 H182 CONECT O7 2 C8 C9 CONECT C9 4 O7 H91 H92 H93 CONECT N3 3 C11 C10 HN3 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C10 3 C2 N3 O2 CONECT O2 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H7 1 C7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET 74M 59 HETSYN 74M CA074ME, N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL HETSYN 2 74M )-L-ISOLEUCYL-L-PROLINE METHYL ESTER HETNAM 74M METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL HETNAM 2 74M }CARBONYL)-L-ISOLEUCYL-L-PROLINATE FORMUL 74M C19 H31 N3 O6 RESIDUE 74T 105 CONECT N1 2 C2 C22 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 S23 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT C22 3 N1 S23 N24 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT S23 2 C3 C22 CONECT C24 4 O23 C25 C31 H24 CONECT N24 3 C22 C42 HN24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C42 4 N24 C43 C47 H42 CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 N45 H44 H44A CONECT N45 3 C44 C46 C48 CONECT C46 4 N45 C47 H46 H46A CONECT C47 4 C42 C46 H47 H47A CONECT C48 4 N45 C49 C52 H48 CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C48 C51 H52 H52A CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 END HET 74T 105 HETSYN 74T TMC310911 HETNAM 74T (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4- HETNAM 2 74T [({2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothia HETNAM 3 74T zol-6-yl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-ph HETNAM 4 74T enylbutan-2-yl}carbamate FORMUL 74T C38 H53 N5 O7 S2 RESIDUE 74W 49 CONECT OAC 1 CAZ CONECT CAZ 3 OAC NAR NBD CONECT NAR 3 CAZ CAY HAR CONECT CAY 3 NAR OAB CAU CONECT OAB 1 CAY CONECT CAU 3 CAY CAA CAM CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAM 3 CAU NBD HAM CONECT NBD 3 CAZ CAM CBC CONECT CBC 4 NBD OAS CAO HBC CONECT OAS 2 CBC CBB CONECT CAO 4 CBC CBA HAO1 HAO2 CONECT CBA 4 CAO OAD CBB HBA CONECT OAD 2 CBA HAD CONECT CBB 4 OAS CBA CAN HBB CONECT CAN 4 CBB NAP HAN1 HAN2 CONECT NAP 3 CAN CAT HAP CONECT CAT 3 NAP SAE NAQ CONECT SAE 1 CAT CONECT NAQ 3 CAT CAV HAQ CONECT CAV 3 NAQ CAL CAJ CONECT CAL 3 CAV CAX HAL CONECT CAJ 3 CAV CAK HAJ CONECT CAK 3 CAJ CAW HAK CONECT CAW 3 CAK CL CAX CONECT CL 1 CAW CONECT CAX 3 CAL CAW CBE CONECT CBE 4 CAX FAF FAG FAH CONECT FAF 1 CBE CONECT FAG 1 CBE CONECT FAH 1 CBE CONECT HAR 1 NAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HBC 1 CBC CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAD 1 OAD CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP 1 NAP CONECT HAQ 1 NAQ CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAK 1 CAK END HET 74W 49 HETSYN 74W (THIO)UREA-BETA-DEOXYTHYMIDINE DERIVATIVE HETNAM 74W 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5 HETNAM 2 74W -[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxid HETNAM 3 74W anyl-oxolan-2-yl]methyl]thiourea FORMUL 74W C18 H18 Cl1 F3 N4 O4 S1 RESIDUE 74X 49 CONECT OAC 1 CAZ CONECT CAZ 3 OAC NAR NBD CONECT NAR 3 CAZ CAY HAR CONECT CAY 3 NAR OAB CAU CONECT OAB 1 CAY CONECT CAU 3 CAY CAA CAM CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAM 3 CAU NBD HAM CONECT NBD 3 CAZ CAM CBC CONECT CBC 4 NBD OAS CAO HBC CONECT OAS 2 CBC CBB CONECT CAO 4 CBC CBA HAO1 HAO2 CONECT CBA 4 CAO OAD CBB HBA CONECT OAD 2 CBA HAD CONECT CBB 4 OAS CBA CAN HBB CONECT CAN 4 CBB NAP HAN1 HAN2 CONECT NAP 3 CAN CAT HAP CONECT CAT 3 NAP SAE NAQ CONECT SAE 1 CAT CONECT NAQ 3 CAT CAV HAQ CONECT CAV 3 NAQ CAL CAJ CONECT CAL 3 CAV CAX HAL CONECT CAJ 3 CAV CAK HAJ CONECT CAK 3 CAJ CAW HAK CONECT CAW 3 CAK CLA CAX CONECT CLA 1 CAW CONECT CAX 3 CAL CAW CBE CONECT CBE 4 CAX FAG FAH FAF CONECT FAG 1 CBE CONECT FAH 1 CBE CONECT FAF 1 CBE CONECT HAR 1 NAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HBC 1 CBC CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAD 1 OAD CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP 1 NAP CONECT HAQ 1 NAQ CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAK 1 CAK END HET 74X 49 HETSYN 74X (THIO)UREA-ALPHA-DEOXYTHYMIDINE DERIVATIVE HETNAM 74X 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5 HETNAM 2 74X -[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxid HETNAM 3 74X anyl-oxolan-2-yl]methyl]thiourea FORMUL 74X C18 H18 Cl1 F3 N4 O4 S1 RESIDUE 750 99 CONECT C1 4 O2 C6 HC11 HC12 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 HC31 HC32 CONECT C4 4 C3 N5 HC41 HC42 CONECT N5 3 C4 C6 C7 CONECT C6 4 C1 N5 HC61 HC62 CONECT C7 4 N5 C8 HC71 HC72 CONECT C8 4 C7 O9 HC81 HC82 CONECT O9 2 C8 C10 CONECT C10 3 O9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 O18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C12 C17 H16 CONECT C17 3 C16 O18 C19 CONECT O18 2 C13 C17 CONECT C19 3 C17 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 C27 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 C26 H24 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C27 3 C22 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H29 CONECT C30 4 N29 C37 C31 H30 CONECT O32 1 C31 CONECT C33 4 N34 C31 H331 H332 CONECT N34 3 C33 C35 C38 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C30 C36 H371 H372 CONECT C38 3 N34 O39 C40 CONECT O39 1 C38 CONECT C40 4 C38 C41 H401 H402 CONECT C41 3 C40 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 C47 CONECT C46 3 C41 C45 H46 CONECT C47 3 C45 C48 N52 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 N52 H51 CONECT N52 2 C47 C51 CONECT C31 3 C30 O32 C33 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 END HET 750 99 HETNAM 750 5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID HETNAM 2 750 ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)A HETNAM 3 750 CETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE FORMUL 750 C40 H47 N5 O7 RESIDUE 751 65 CONECT C28 4 O4 H281 H282 H283 CONECT O4 2 C28 C25 CONECT C25 3 O4 C26 C24 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C22 H27 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C27 C23 C18 CONECT C18 3 C22 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 S1 CONECT S1 4 C16 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C4 C1 CONECT C4 4 N1 C3 H41C H42C CONECT C3 4 C4 N2 H31C H32C CONECT C1 4 N1 C2 H11C H12C CONECT C2 4 C1 N2 H21C H22C CONECT N2 3 C3 C2 C5 CONECT C5 3 N2 N3 C8 CONECT N3 2 C5 C6 CONECT C6 3 N3 C7 H6 CONECT C7 3 C6 N4 H7 CONECT N4 2 C7 C8 CONECT C8 3 C5 N4 C9 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O3 C13 CONECT O3 2 C12 C15 CONECT C15 4 O3 H151 H152 H153 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 751 65 HETNAM 751 2-{4-[(4'-METHOXYBIPHENYL-3-YL)SULFONYL]PIPERAZIN-1-YL} HETNAM 2 751 -3-(4-METHOXYPHENYL)PYRAZINE FORMUL 751 C28 H28 N4 O4 S1 RESIDUE 754 65 CONECT C1 3 C2 C3 C4 CONECT O1 2 C7 C25 CONECT C2 3 C1 C5 C6 CONECT O2 1 C24 CONECT C3 3 C1 C8 H3 CONECT O3 2 C24 HO3 CONECT C4 4 C1 C9 C13 C14 CONECT C5 3 C2 C7 H5 CONECT C6 4 C2 C10 C15 C16 CONECT C7 3 O1 C5 C8 CONECT C8 3 C3 C7 C11 CONECT C9 4 C4 C10 H9 H9A CONECT C10 4 C6 C9 H10 H10A CONECT C11 3 C8 C17 C18 CONECT C12 4 C25 C26 H12 H12A CONECT C13 4 C4 H13 H13A H13B CONECT C14 4 C4 H14 H14A H14B CONECT C15 4 C6 H15 H15A H15B CONECT C16 4 C6 H16 H16A H16B CONECT C17 3 C11 C19 H17 CONECT C18 4 C11 H18 H18A H18B CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 3 C21 C24 H22 CONECT C23 4 C21 H23 H23A H23B CONECT C24 3 O2 O3 C22 CONECT C25 4 O1 C12 H25 H25A CONECT C26 4 C12 H26 H26A H26B CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET 754 65 HETNAM 754 (2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5, HETNAM 2 754 6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic aci HETNAM 3 754 d FORMUL 754 C26 H36 O3 RESIDUE 757 107 CONECT O11 1 C10 CONECT C10 3 O11 N8 C12 CONECT N8 3 C10 C7 HN8 CONECT C7 4 N8 C6 C9 H7 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT C9 4 C7 H9 H9A H9B CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N21 C15 CONECT N21 3 C14 C22 S23 CONECT C22 4 N21 H22 H22A H22B CONECT S23 4 N21 O26 C24 O25 CONECT O26 1 S23 CONECT C24 4 S23 H24 H24A H24B CONECT O25 1 S23 CONECT C15 3 C14 C16 H15 CONECT C17 3 C12 C16 H17 CONECT C16 3 C15 C17 C18 CONECT C18 3 C16 O19 N29 CONECT O19 1 C18 CONECT N29 3 C18 C30 HN29 CONECT C30 4 N29 C31 C41 H30 CONECT C31 4 C30 O32 H31 H31A CONECT O32 2 C31 C33 CONECT C33 3 O32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 F40 C36 CONECT F40 1 C35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 F39 C38 CONECT F39 1 C37 CONECT C38 3 C33 C37 H38 CONECT C41 4 C30 O42 C43 H41 CONECT O42 2 C41 HO42 CONECT C43 4 C41 C44 H43 H43A CONECT C44 3 C43 O45 N46 CONECT O45 1 C44 CONECT N46 3 C44 C47 HN46 CONECT C47 4 N46 C48 C51 H47 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H49 H49A H49B CONECT C50 4 C48 H50 H50A H50B CONECT C51 3 C47 O52 N53 CONECT O52 1 C51 CONECT N53 3 C51 C54 HN53 CONECT C54 3 N53 C59 C55 CONECT C59 3 C54 C58 H59 CONECT C58 3 C59 C63 C57 CONECT C63 3 C58 O64 O65 CONECT O64 1 C63 CONECT O65 2 C63 HO65 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 C60 CONECT C57 3 C58 C56 H57 CONECT C60 3 C56 O62 O61 CONECT O62 1 C60 CONECT O61 2 C60 HO61 CONECT HN8 1 N8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT HO42 1 O42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HN46 1 N46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H50B 1 C50 CONECT HN53 1 N53 CONECT H59 1 C59 CONECT HO65 1 O65 CONECT H55 1 C55 CONECT H57 1 C57 CONECT HO61 1 O61 END HET 757 107 HETNAM 757 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy- HETNAM 2 757 4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylet HETNAM 3 757 hyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-m HETNAM 4 757 ethyl-butanoyl]amino]benzene-1,3-dicarboxylic acid FORMUL 757 C42 H45 F2 N5 O12 S1 RESIDUE 75A 67 CONECT C23 3 O7 C24 N1 CONECT O7 1 C23 CONECT C24 4 C23 H24 H25 H26 CONECT N1 3 C23 C9 H1 CONECT C9 4 N1 C10 C8 H12 CONECT C10 3 C9 O4 N2 CONECT O4 1 C10 CONECT C8 4 C9 C5 H10 H11 CONECT C5 3 C8 C6 C4 CONECT C6 3 C5 C7 H8 CONECT C4 3 C5 C3 H7 CONECT C7 3 C6 C2 H9 CONECT C3 3 C4 C2 H6 CONECT C2 3 C7 C3 C1 CONECT C1 4 C2 F1 F2 P1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT P1 4 C1 O2 O1 O3 CONECT O2 1 P1 CONECT O1 2 P1 H27 CONECT O3 2 P1 H28 CONECT N2 3 C10 C11 H2 CONECT N4 3 C15 C16 H5 CONECT C11 4 N2 C12 C13 H13 CONECT C12 3 C11 O5 N3 CONECT C13 4 C11 C14 H14 H15 CONECT C14 4 C13 C15 H16 H17 CONECT C15 4 N4 C14 H18 H19 CONECT C16 3 N4 C17 O6 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C20 C22 I CONECT C22 3 C17 C21 H23 CONECT O5 1 C12 CONECT O6 1 C16 CONECT I 1 C21 CONECT N3 3 C12 H3 H4 CONECT H24 1 C24 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H1 1 N1 CONECT H12 1 C9 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H8 1 C6 CONECT H7 1 C4 CONECT H9 1 C7 CONECT H6 1 C3 CONECT H27 1 O1 CONECT H28 1 O3 CONECT H2 1 N2 CONECT H5 1 N4 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C22 CONECT H3 1 N3 CONECT H4 1 N3 END HET 75A 67 HETNAM 75A N-acetyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N HETNAM 2 75A ~5~-(3-iodobenzoyl)-L-ornithinamide FORMUL 75A C24 H28 F2 I1 N4 O7 P1 RESIDUE 75D 43 CONECT OAI 1 SAS CONECT SAS 4 OAI OAG OAH CAO CONECT OAG 1 SAS CONECT OAH 2 SAS H24 CONECT CAO 3 SAS CAM CAN CONECT CAM 3 CAO CAQ CAJ CONECT CAQ 4 CAM CAD CAC H1 CONECT CAD 4 CAQ H2 H3 H4 CONECT CAC 4 CAQ H5 H6 H7 CONECT CAJ 3 CAM CAL H8 CONECT CAL 3 CAJ CAP CAK CONECT CAP 4 CAL CAB CAA H9 CONECT CAB 4 CAP H10 H11 H12 CONECT CAA 4 CAP H13 H14 H15 CONECT CAK 3 CAL CAN H16 CONECT CAN 3 CAO CAK CAR CONECT CAR 4 CAN CAF CAE H17 CONECT CAF 4 CAR H18 H19 H20 CONECT CAE 4 CAR H21 H22 H23 CONECT H1 1 CAQ CONECT H2 1 CAD CONECT H3 1 CAD CONECT H4 1 CAD CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAJ CONECT H9 1 CAP CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAK CONECT H17 1 CAR CONECT H18 1 CAF CONECT H19 1 CAF CONECT H20 1 CAF CONECT H21 1 CAE CONECT H22 1 CAE CONECT H23 1 CAE CONECT H24 1 OAH END HET 75D 43 HETSYN 75D 2,4,6-triisopropylbenzenesulfonic acid HETNAM 75D 2,4,6-tri(propan-2-yl)benzenesulfonic acid FORMUL 75D C15 H24 O3 S1 RESIDUE 75V 48 CONECT C9 3 O2 O3 C2 CONECT O2 1 C9 CONECT O3 2 C9 C10 CONECT C10 4 O3 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C4 3 C3 O4 N1 CONECT C3 4 C4 C2 O1 H3 CONECT C2 4 C9 C3 O1 H2 CONECT O1 2 C3 C2 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C12 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C12 4 C5 C14 C13 H12 CONECT C14 4 C12 C15 H141 H142 CONECT C13 4 C12 H131 H132 H133 CONECT C15 4 C14 H151 H152 H153 CONECT N2 3 C6 C7 HN2 CONECT C7 4 N2 C8 C16 H7 CONECT C8 3 C7 O6 O7 CONECT O6 2 C8 HO6 CONECT C16 4 C7 H161 H162 H163 CONECT O7 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET 75V 48 HETSYN 75V CA075, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L HETSYN 2 75V -ISOLEUCYL-L-ALANINE HETNAM 75V N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I HETNAM 2 75V SOLEUCYL-L-ALANINE FORMUL 75V C15 H24 N2 O7 RESIDUE 75X 49 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 CAK CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 CAN CONECT N9 2 C4 C8 CONECT CAK 4 O6 CAL HAK HAKA CONECT CAL 4 CAK CAV CAZ HAL CONECT CAN 3 C8 CAO CAS CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS OAU CONECT CAS 3 CAN CAR CAT CONECT CAT 4 CAS HAT HATA HATB CONECT OAU 2 CAR HOAU CONECT CAV 4 CAL CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAL CAY HAZ HAZA CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN7 1 N7 CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT CONECT HOAU 1 OAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ END HET 75X 49 HETNAM 75X 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methy HETNAM 2 75X lphenol FORMUL 75X C19 H23 N5 O2 RESIDUE 760 42 CONECT C1 4 C2 C11 H12 H11 CONECT C2 4 C1 C3 H22A H21A CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C12 H42 H41 CONECT C5 3 C12 C13 N15 CONECT C6 3 C7 C13 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C14 H9 CONECT N10 2 C11 C14 CONECT C11 3 C1 N10 C12 CONECT C12 3 C4 C5 C11 CONECT C13 3 C5 C6 C14 CONECT C14 3 C9 N10 C13 CONECT N15 3 C5 C17 H15 CONECT C17 4 N15 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22A 1 C2 CONECT H21A 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H15 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 760 42 HETSYN 760 9-N-PHENYLMETHYLAMINO-TACRINE HETNAM 760 9-(3-PHENYLMETHYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE FORMUL 760 C20 H20 N2 RESIDUE 761 28 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C11 3 C3 C12 H111 CONECT C12 3 C11 C13 N20 CONECT C13 3 C12 C14 C17 CONECT C14 3 C4 C13 H141 CONECT C17 3 C13 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H19 CONECT N20 3 C12 C21 H20 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H25 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H111 1 C11 CONECT H141 1 C14 CONECT H19 1 O19 CONECT H20 1 N20 CONECT H25 1 O25 END HET 761 28 HETNAM 761 3-(OXALYL-AMINO)-NAPHTHALENE-2-CARBOXYLIC ACID FORMUL 761 C13 H9 N1 O5 RESIDUE 762 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 762 41 HETSYN 762 CRA_10762 HETNAM 762 3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-Y HETNAM 2 762 L}-1,1'-BIPHENYL-2-OLATE FORMUL 762 C20 H15 Cl1 N4 O1 RESIDUE 768 59 CONECT O1 2 C16 HO1 CONECT C16 4 O1 C17 C15 H16 CONECT C17 4 C16 O2 H17 H17A CONECT O2 2 C17 C18 CONECT C18 3 O2 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 CL1 C22 CONECT CL1 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 CL2 CONECT CL2 1 C23 CONECT C15 4 C16 N3 H15 H15A CONECT N3 3 C15 C14 C13 CONECT C14 3 N3 N4 N2 CONECT N4 2 C14 HN4 CONECT C13 3 N3 C12 C8 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 N2 CONECT N2 3 C14 C8 C7 CONECT C7 4 N2 C6 H7 H7A CONECT C6 4 C7 N1 H6 H6A CONECT N1 3 C6 C5 C1 CONECT C5 4 N1 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 N1 C2 H1 H1A CONECT HO1 1 O1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN4 1 N4 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 END HET 768 59 HETSYN 768 1-(2,4-dichlorophenoxy)-3-{2-imino-3-[2-(1-piperidinyl) HETSYN 2 768 ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}-2-propanol HETNAM 768 (2R)-1-(2,4-dichlorophenoxy)-3-[(2E)-2-imino-3-(2-piper HETNAM 2 768 idin-1-ylethyl)-2,3-dihydro-1H-benzimidazol-1-yl]propan HETNAM 3 768 -2-ol FORMUL 768 C23 H28 Cl2 N4 O2 RESIDUE 76A 62 CONECT O1 2 C5 HO1 CONECT C2 3 C3 C7 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 C9 C13 C14 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C8 N15 C18 CONECT N15 2 C14 N16 CONECT N16 3 N15 C17 H16 CONECT C17 3 N16 C18 C19 CONECT C18 3 C14 C17 C21 CONECT C19 3 C17 C20 C22 CONECT C20 3 C19 C21 C25 CONECT C21 4 C18 C20 H211 H212 CONECT C22 3 C19 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 3 C20 C24 H25 CONECT C26 3 C24 N27 O28 CONECT N27 3 C26 C29 H27 CONECT O28 1 C26 CONECT C29 4 N27 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 O35 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT O35 2 C32 H35 CONECT H35 1 O35 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H27 1 N27 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H16 1 N16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H3 1 C3 END HET 76A 62 HETSYN 76A 3-(4'-HYDROXY-BIPHENYL-4-YL)-1,4-DIHYDRO-INDENO[1,2-C]P HETSYN 2 76A YRAZOLE-6-CARBOXYLIC ACID (4-HYDROXY-CYCLOHEXYL)-AMIDE HETNAM 76A 3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL)-1,4 HETNAM 2 76A -DIHYDROINDENO[1,2-C]PYRAZOLE-6-CARBOXAMIDE FORMUL 76A C29 H27 N3 O3 RESIDUE 76D 42 CONECT OAG 1 CAK CONECT CAK 3 OAG OAH CAO CONECT OAH 2 CAK H1 CONECT CAO 3 CAK CAM CAN CONECT CAM 3 CAO CAQ CAI CONECT CAQ 4 CAM CAD CAC H2 CONECT CAD 4 CAQ H3 H4 H5 CONECT CAC 4 CAQ H6 H7 H8 CONECT CAI 3 CAM CAL H9 CONECT CAL 3 CAI CAP CAJ CONECT CAP 4 CAL CAB CAA H10 CONECT CAB 4 CAP H11 H12 H13 CONECT CAA 4 CAP H14 H15 H16 CONECT CAJ 3 CAL CAN H17 CONECT CAN 3 CAO CAJ CAR CONECT CAR 4 CAN CAF CAE H18 CONECT CAF 4 CAR H19 H20 H21 CONECT CAE 4 CAR H22 H23 H24 CONECT H1 1 OAH CONECT H2 1 CAQ CONECT H3 1 CAD CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAI CONECT H10 1 CAP CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAB CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAJ CONECT H18 1 CAR CONECT H19 1 CAF CONECT H20 1 CAF CONECT H21 1 CAF CONECT H22 1 CAE CONECT H23 1 CAE CONECT H24 1 CAE END HET 76D 42 HETSYN 76D 2,4,6-triisopropylbenzoic acid HETNAM 76D 2,4,6-tri(propan-2-yl)benzoic acid FORMUL 76D C16 H24 O2 RESIDUE 76V 57 CONECT C10 4 C11 O3 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C9 3 O2 O3 C2 CONECT O2 1 C9 CONECT O3 2 C10 C9 CONECT C3 4 C2 O1 C4 H3 CONECT C2 4 C9 C3 O1 H2 CONECT O1 2 C3 C2 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C12 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C12 4 C5 C14 C13 H12 CONECT C14 4 C12 C15 H141 H142 CONECT C13 4 C12 H131 H132 H133 CONECT C15 4 C14 H151 H152 H153 CONECT N2 3 C6 C7 HN2 CONECT C7 4 N2 C8 C16 H7 CONECT C8 3 C7 O7 O6 CONECT O7 2 C8 HO7 CONECT C16 4 C7 C18 C17 H16 CONECT C18 4 C16 C19 H181 H182 CONECT C17 4 C16 H171 H172 H173 CONECT C19 4 C18 H191 H192 H193 CONECT O6 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 76V 57 HETSYN 76V CA076, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L HETSYN 2 76V -ISOLEUCYL-L-ISOLEUCINE HETNAM 76V N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I HETNAM 2 76V SOLEUCYL-L-ISOLEUCINE FORMUL 76V C18 H30 N2 O7 RESIDUE 770 40 CONECT CL1 1 C8 CONECT C8 3 CL1 C9 C7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C2 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C6 C4 CONECT C6 3 C3 O2 N1 CONECT O2 1 C6 CONECT N1 3 C6 C5 HN1 CONECT C4 3 C3 C5 C13 CONECT C5 3 N1 C4 O1 CONECT O1 1 C5 CONECT C13 3 C4 C14 C15 CONECT C14 3 C13 C1 N2 CONECT C1 3 C2 C14 H1 CONECT C15 3 C13 C16 C17 CONECT C16 3 C15 N2 C18 CONECT N2 3 C14 C16 HN2 CONECT C18 3 C16 C20 H18 CONECT C20 3 C18 C19 H20 CONECT C17 3 C15 C19 H17 CONECT C19 3 C20 C17 N3 CONECT N3 3 C19 C21 HN3 CONECT C21 3 N3 O3 H21 CONECT O3 1 C21 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H17 1 C17 CONECT HN3 1 N3 CONECT H21 1 C21 END HET 770 40 HETNAM 770 N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRRO HETNAM 2 770 LO[3,4-C]CARBAZOL-9-YL]FORMAMIDE FORMUL 770 C21 H12 Cl1 N3 O3 RESIDUE 771 58 CONECT C1 3 N1 N2 C2 CONECT N1 2 C1 H1N CONECT N2 3 C1 H2N1 H2N2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N3 C6 CONECT N3 3 C5 C8 HA CONECT C8 4 N3 C9 H8C1 H8C2 CONECT C15 4 C16 O3 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C21 3 C16 C20 H21 CONECT C20 3 C19 C21 H20 CONECT C9 3 C8 C14 C10 CONECT C13 3 C14 C12 H13 CONECT C14 3 C9 C13 N4 CONECT N4 3 C14 S1 HB CONECT S1 4 N4 C22 O5 O4 CONECT C22 4 S1 H221 H222 H223 CONECT O5 1 S1 CONECT O4 1 S1 CONECT C12 3 C13 O3 C11 CONECT O3 2 C15 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 O2 CONECT O2 2 C11 C23 CONECT C23 4 O2 H231 H232 H233 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT H1N 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 N3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H13 1 C13 CONECT HB 1 N4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H10 1 C10 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H6 1 C6 CONECT H7 1 C7 END HET 771 58 HETNAM 771 4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-BENZYLA HETNAM 2 771 MINO)-BENZAMIDINE FORMUL 771 C23 H26 N4 O4 S1 RESIDUE 772 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 O11 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C15 CONECT N10 2 C4 C9 CONECT O11 2 C5 P12 CONECT P12 4 O11 O13 O14 O17 CONECT O13 1 P12 CONECT O14 2 P12 H14 CONECT C15 2 C9 N16 CONECT N16 1 C15 CONECT O17 2 P12 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H14 1 O14 CONECT H17 1 O17 END HET 772 24 HETSYN 772 RU79072 HETNAM 772 2-CYANOQUINOLIN-8-YL DIHYDROGEN PHOSPHATE FORMUL 772 C10 H7 N2 O4 P1 RESIDUE 773 114 CONECT O3 2 C9 HO3 CONECT C9 4 O3 C8 C10 H9 CONECT C8 4 C9 O1 O2 H8 CONECT O1 2 C8 C12 CONECT C12 4 O1 C13 C11 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 N1 H10 CONECT N1 3 C10 C14 C15 CONECT C14 4 N1 H141 H142 H143 CONECT C15 4 N1 H151 H152 H153 CONECT O2 2 C8 C7 CONECT C7 4 O2 C5 C16 H7 CONECT C5 4 C7 C4 C6 H5 CONECT C4 3 C5 O10 C2 CONECT O10 1 C4 CONECT C2 4 C4 C1 C3 H2 CONECT C1 3 C2 O5 O4 CONECT O5 1 C1 CONECT O4 2 C1 C25 CONECT C25 4 O4 C42 C26 H25 CONECT C42 4 C25 C43 H421 H422 CONECT C43 4 C42 H431 H432 H433 CONECT C26 4 C25 O7 C23 C27 CONECT O7 2 C26 C24 CONECT C24 3 O7 O6 N2 CONECT O6 1 C24 CONECT N2 3 C24 C23 HN2 CONECT C23 4 C26 N2 C22 H23 CONECT C22 4 C23 C21 C41 H22 CONECT C21 3 C22 O9 C19 CONECT O9 1 C21 CONECT C19 4 C21 C20 C18 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C18 4 C19 C16 H181 H182 CONECT C16 4 C7 C18 O8 C17 CONECT O8 2 C16 C28 CONECT C28 4 O8 C29 H281 H282 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C40 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C38 C34 CONECT C38 3 C33 N3 C37 CONECT N3 2 C38 C40 CONECT C40 3 C31 N3 H40 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT C17 4 C16 H171 H172 H173 CONECT C41 4 C22 H411 H412 H413 CONECT C27 4 C26 H271 H272 H273 CONECT C3 4 C2 H31 H32A H33 CONECT C6 4 C5 H61 H62 H63 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H25 1 C25 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H40 1 C40 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 773 114 HETSYN 773 ABT-773 HETNAM 773 CETHROMYCIN FORMUL 773 C42 H59 N3 O10 RESIDUE 778 49 CONECT N1 3 C2 C3 C4 CONECT C2 4 N1 C5 H21A H22 CONECT C3 4 N1 C7 H31 H32A CONECT C4 4 N1 C8 H41 H42 CONECT C5 4 C2 N9 H51 H52 CONECT C7 3 C3 N11 C12 CONECT C8 3 C4 N9 O13 CONECT N9 3 C5 C8 C14 CONECT N11 3 C7 C16 C17 CONECT C12 3 C7 N18 H12 CONECT O13 1 C8 CONECT C14 3 N9 C20 C21 CONECT C16 4 N11 C25 H161 H162 CONECT C17 3 N11 N18 H17 CONECT N18 2 C12 C17 CONECT C20 3 C14 C26 H20 CONECT C21 3 C14 C27 H21 CONECT C25 3 C16 C28 C29 CONECT C26 3 C20 C30 CL31 CONECT C27 3 C21 C30 H27 CONECT C28 3 C25 C32 H28 CONECT C29 3 C25 C33 H29 CONECT C30 3 C26 C27 H30 CONECT CL31 1 C26 CONECT C32 3 C28 C34 H32 CONECT C33 3 C29 C34 H33 CONECT C34 3 C32 C33 C35 CONECT C35 2 C34 N36 CONECT N36 1 C35 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 END HET 778 49 HETSYN 778 L-778,123 HETNAM 778 4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}- HETNAM 2 778 1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE FORMUL 778 C22 H20 Cl1 N5 O1 RESIDUE 779 72 CONECT C1 3 C2 N5 O6 CONECT C2 4 C1 N3 C7 C24 CONECT N3 3 C2 C4 H40 CONECT C4 3 N3 N5 N21 CONECT N5 3 C1 C4 C25 CONECT O6 1 C1 CONECT C7 4 C2 C9 H1 H2 CONECT C8 4 C11 C15 C24 H3 CONECT C9 4 C7 C10 H4 H5 CONECT C10 4 C9 C16 C20 H6 CONECT C11 4 C8 C12 H7 H8 CONECT C12 4 C11 C13 N22 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 H12 H13 CONECT C15 4 C8 C14 H14 H15 CONECT C16 4 C10 C17 H16 H17 CONECT C17 4 C16 C18 H18 H19 CONECT C18 4 C17 C19 H20 H21 CONECT C19 4 C18 C20 H22 H23 CONECT C20 4 C10 C19 H24 H25 CONECT N21 2 C4 H26 CONECT N22 3 C12 C23 H28 CONECT C23 3 N22 O26 N27 CONECT C24 4 C2 C8 H29 H30 CONECT C25 4 N5 H31 H32 H33 CONECT O26 1 C23 CONECT N27 3 C23 C28 H34 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H35 CONECT C30 3 C29 C31 H36 CONECT C31 3 C30 C32 H37 CONECT C32 3 C31 C33 H38 CONECT C33 3 C28 C32 H39 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 N21 CONECT H28 1 N22 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C25 CONECT H34 1 N27 CONECT H35 1 C29 CONECT H36 1 C30 CONECT H37 1 C31 CONECT H38 1 C32 CONECT H39 1 C33 CONECT H40 1 N3 END HET 779 72 HETNAM 779 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1- HETNAM 2 779 methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phen HETNAM 3 779 ylurea FORMUL 779 C26 H39 N5 O2 RESIDUE 77A 48 CONECT N1 3 C2 C11 HN1 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 H91 H92 H93 CONECT CL10 1 C4 CONECT C11 3 N1 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 3 N13 N15 C19 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 O20 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 C14 N18 H19 CONECT O20 2 C16 C21 CONECT C21 4 O20 C22 C25 H21 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 C26 CONECT C24 4 N23 H241 H242 H243 CONECT C25 4 C21 H251 H252 H253 CONECT C26 4 N23 H261 H262 H263 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN13 1 N13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET 77A 48 HETNAM 77A 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1- HETNAM 2 77A METHYLETHOXY]PYRAZIN-2-YL}UREA FORMUL 77A C17 H22 Cl1 N5 O3 RESIDUE 77B 73 CONECT C14 3 C13 C15 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C15 C9 CONECT C15 3 C14 C10 H15 CONECT C20 3 C19 C21 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 C23 CONECT C17 4 C18 N3 H171 H172 CONECT N3 3 C17 C16 HN3 CONECT C16 3 N3 C2 O2 CONECT C2 4 C16 O1 C3 H2 CONECT O1 2 C2 C3 CONECT C3 4 C2 O1 C4 H3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT O2 1 C16 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 H21 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C24 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C24 4 C5 C26 C25 H24 CONECT C26 4 C24 C27 H261 H262 CONECT C25 4 C24 H251 H252 H253 CONECT C27 4 C26 H271 H272 H273 CONECT N2 3 C6 C7 C28 CONECT C7 4 N2 C8 C30 H7 CONECT C8 3 C7 O7 O6 CONECT O7 2 C8 C9 CONECT C9 4 C10 O7 H91 H92 CONECT O6 1 C8 CONECT C30 4 C7 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 N2 C29 H281 H282 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN3 1 N3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 END HET 77B 73 HETSYN 77B CA077, N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)- HETSYN 2 77B L-ISOLEUCYL-L-PROLINE BENZYL ESTER HETNAM 77B BENZYL N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL HETNAM 2 77B }CARBONYL)-L-ISOLEUCYL-L-PROLINATE FORMUL 77B C29 H35 N3 O6 RESIDUE 77D 57 CONECT N01 3 C02 C30 HN01 CONECT C02 4 N01 C03 H02 H02A CONECT C03 4 C02 C04 C05 C06 CONECT C04 4 C03 H04 H04A H04B CONECT C05 4 C03 H05 H05A H05B CONECT C06 4 C03 C07 H06 H06A CONECT C07 3 C06 C08 C29 CONECT C08 3 C07 C09 C18 CONECT C09 3 C08 N10 O17 CONECT N10 3 C09 C11 HN10 CONECT C11 4 N10 C12 C16 H11 CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 C14 HN13 CONECT C14 4 N13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C11 C15 H16 H16A CONECT O17 1 C09 CONECT C18 3 C08 N19 S28 CONECT N19 3 C18 C20 HN19 CONECT C20 3 N19 C21 C27 CONECT C21 3 C20 F22 C23 CONECT F22 1 C21 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 I25 C26 CONECT I25 1 C24 CONECT C26 3 C24 C27 H26 CONECT C27 3 C20 C26 H27 CONECT S28 2 C18 C29 CONECT C29 3 C07 S28 C30 CONECT C30 3 N01 C29 O31 CONECT O31 1 C30 CONECT HN01 1 N01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H04B 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H05B 1 C05 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN19 1 N19 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 END HET 77D 57 HETNAM 77D 2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[ HETNAM 2 77D (3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c HETNAM 3 77D ]azepine-3-carboxamide FORMUL 77D C22 H26 F1 I1 N4 O2 S1 RESIDUE 77F 78 CONECT C21 3 O22 C22 N20 CONECT O22 1 C21 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 O27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT O27 2 C26 HO27 CONECT C11 4 C15 C18 H11 H11A CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C20 H14 H14A CONECT C15 4 C11 C13 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C11 C20 H18 H18A CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C20 4 C14 C18 H20 H20A CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C3 3 C4 C2 H3 CONECT C7 3 C6 C2 H7 CONECT C2 3 C3 C7 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H1 H1A H1B CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 77F 78 HETNAM 77F N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfo HETNAM 2 77F nyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenza HETNAM 3 77F mide FORMUL 77F C31 H38 N2 O6 S1 RESIDUE 77Z 60 CONECT O55 1 C51 CONECT C51 3 O55 N54 C50 CONECT N54 3 C51 HN54 HN5A CONECT C50 4 C51 O49 H50 H50A CONECT O49 2 C50 C19 CONECT C19 3 O49 C18 C20 CONECT C18 3 C19 C17 H18 CONECT C20 3 C19 C14 H20 CONECT C14 3 C20 S15 C13 CONECT S15 4 C14 O21 O22 N16 CONECT O21 1 S15 CONECT O22 1 S15 CONECT N16 3 S15 C11 HN16 CONECT C13 3 C14 C17 N12 CONECT C17 3 C18 C13 H17 CONECT N12 3 C13 C11 HN12 CONECT C11 4 N16 N12 C9 H11 CONECT C9 4 C11 C8 C10 H9 CONECT C8 3 C9 O24 N7 CONECT O24 1 C8 CONECT C10 3 C9 O23 C4 CONECT O23 1 C10 CONECT C4 3 C10 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 N7 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT N7 3 C8 C3 C33 CONECT C33 4 N7 C34 H33 H33A CONECT C34 4 C33 C37 H34 H34A CONECT C37 4 C34 C44 C40 H37 CONECT C44 4 C37 H44 H44A H44B CONECT C40 4 C37 H40 H40A H40B CONECT HN54 1 N54 CONECT HN5A 1 N54 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT HN12 1 N12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H37 1 C37 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 END HET 77Z 60 HETNAM 77Z 2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-te HETNAM 2 77Z trahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4 HETNAM 3 77Z -benzothiadiazin-7-yl}oxy)acetamide FORMUL 77Z C23 H26 N4 O6 S1 RESIDUE 780 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 780 41 HETSYN 780 CRA_7806 HETNAM 780 3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-B HETNAM 2 780 IPHENYL-2-OLATE FORMUL 780 C20 H16 N4 O1 RESIDUE 783 46 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HCN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' C3X CONECT C3X 4 O3' H31' H32' H33' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HCN4 1 CN4 CONECT HC2' 1 C2' CONECT H31' 1 C3X CONECT H32' 1 C3X CONECT H33' 1 C3X CONECT HC4' 1 C4' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET 783 46 HETSYN 783 CRA_14783 HETNAM 783 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1 HETNAM 2 783 '-BIPHENYL-2-OLATE FORMUL 783 C22 H19 N3 O2 RESIDUE 784 61 CONECT O18 1 C11 CONECT C11 3 O18 N12 C5 CONECT N12 3 C11 C19 C6 CONECT C19 4 N12 C21 H191 H192 CONECT C21 4 C19 C23 H211 H212 CONECT C23 4 C21 N29 H231 H232 CONECT N29 4 C23 C32 C31 C30 CONECT C32 4 N29 H321 H322 H323 CONECT C31 4 N29 H311 H312 H313 CONECT C30 4 N29 H301 H302 H303 CONECT C5 4 C11 C2 C7 H5 CONECT C2 4 C5 C6 C1 H2 CONECT C6 3 N12 C2 O13 CONECT O13 1 C6 CONECT C7 4 C5 C14 N3 H7 CONECT C14 4 C7 C15 H141 H142 CONECT C15 4 C14 C8 H151 H152 CONECT C8 4 C15 N3 H8C1 H8C2 CONECT N3 3 C7 C8 C1 CONECT C1 4 C2 N3 C4 H1 CONECT C4 3 C1 C10 C9 CONECT C10 3 C4 C17 H10 CONECT C17 3 C10 C20 H17 CONECT C20 3 C17 C22 C16 CONECT C22 3 C20 N25 N24 CONECT N25 2 C22 H25 CONECT N24 3 C22 H241 H242 CONECT C16 3 C20 C9 H16 CONECT C9 3 C4 C16 H9 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H25 1 N25 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H16 1 C16 CONECT H9 1 C9 END HET 784 61 HETNAM 784 [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLA HETNAM 2 784 MMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL} HETNAM 3 784 PHENYL) METHYLENE]AMMONIUM FORMUL 784 C22 H32 N5 O2 1+ RESIDUE 785 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' C3X CONECT C3X 4 O3' FV' FW' FX' CONECT FV' 1 C3X CONECT FW' 1 C3X CONECT FX' 1 C3X CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC4' 1 C4' CONECT HC5' 1 C5' END HET 785 35 HETSYN 785 CRA_9785 HETNAM 785 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRI HETNAM 2 785 FLUOROMETHOXY)BENZENOLATE FORMUL 785 C15 H11 F3 N4 O2 RESIDUE 786 68 CONECT C1 4 N2 C5 H1 H1A CONECT N2 3 C1 C3 C6 CONECT C3 4 N2 C4 C23 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C1 C4 H5 H5A CONECT C6 3 N2 O7 C8 CONECT O7 1 C6 CONECT C8 4 C6 C9 O11 H8 CONECT C9 4 C8 C10 O14 H9 CONECT C10 3 C9 O12 N13 CONECT O11 2 C8 HO11 CONECT O12 1 C10 CONECT N13 3 C10 C15 HN13 CONECT O14 2 C9 HO14 CONECT C15 4 N13 C16 C34 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N22 3 C19 N24 C27 CONECT C23 3 C3 N28 C31 CONECT N24 2 N22 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N22 C26 H27 CONECT N28 2 C23 C29 CONECT C29 3 N28 S30 N32 CONECT S30 2 C29 C31 CONECT C31 3 C23 S30 S35 CONECT N32 3 C29 C33 HN32 CONECT C33 4 N32 H33 H33A H33B CONECT C34 4 C15 H34 H34A H34B CONECT S35 4 C31 O36 O37 C38 CONECT O36 1 S35 CONECT O37 1 S35 CONECT C38 4 S35 H38 H38A H38B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO11 1 O11 CONECT HN13 1 N13 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 END HET 786 68 HETNAM 786 (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(met HETNAM 2 786 hylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N- HETNAM 3 786 {(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide FORMUL 786 C24 H30 N6 O6 S2 RESIDUE 787 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 P8 P9 H7 CONECT P8 4 C7 O14 O15 O16 CONECT P9 4 C7 O11 O12 O13 CONECT O11 2 P9 H11 CONECT O12 2 P9 H12 CONECT O13 1 P9 CONECT O14 2 P8 H14 CONECT O15 1 P8 CONECT O16 2 P8 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 O11 CONECT H12 1 O12 CONECT H14 1 O14 CONECT H16 1 O16 END HET 787 25 HETSYN 787 RU78783 HETNAM 787 (PHENYL-PHOSPHONO-METHYL)-PHOSPHONIC ACID FORMUL 787 C7 H10 O6 P2 RESIDUE 788 49 CONECT O23 1 C14 CONECT C14 3 O23 N15 C3 CONECT N15 3 C14 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C3 3 C14 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N10 C6 CONECT N10 3 C5 C11 C9 CONECT C11 3 N10 C25 N12 CONECT C25 3 C11 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT N12 2 C11 N13 CONECT N13 2 N12 C9 CONECT C9 3 N10 N13 C8 CONECT C8 3 C9 C24 N7 CONECT C24 4 C8 H241 H242 H243 CONECT N7 2 C8 C6 CONECT C6 3 C5 N7 C1 CONECT C1 3 C2 C6 H1 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET 788 49 HETNAM 788 N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxa HETNAM 2 788 line-8-carboxamide FORMUL 788 C24 H19 N5 O1 RESIDUE 789 28 CONECT C1 3 C2 C6 O26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 O25 CONECT C11 3 C10 C12 C13 CONECT C12 3 C4 C11 BR29 CONECT C13 3 C11 C15 C19 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT O24 2 C17 H24 CONECT O25 1 C10 CONECT O26 2 C1 H26 CONECT BR29 1 C12 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 O24 CONECT H26 1 O26 END HET 789 28 HETNAM 789 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE FORMUL 789 C15 H9 Br1 O3 RESIDUE 78A 60 CONECT N3 3 C10 C9 HN3 CONECT C10 4 N3 C11 H101 H102 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C2 4 O1 C3 C9 H2 CONECT O1 2 C2 C3 CONECT C3 4 C2 O1 C4 H3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C17 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C17 4 C5 C19 C18 H17 CONECT C19 4 C17 C20 H191 H192 CONECT C18 4 C17 H181 H182 H183 CONECT C20 4 C19 H201 H202 H203 CONECT N2 3 C6 C7 C21 CONECT C7 4 N2 C8 C23 H7 CONECT C8 3 C7 O6 O7 CONECT O6 2 C8 HO6 CONECT C23 4 C7 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 N2 C22 H211 H212 CONECT O7 1 C8 CONECT C9 3 N3 C2 O2 CONECT O2 1 C9 CONECT HN3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 END HET 78A 60 HETSYN 78A CA078, N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)- HETSYN 2 78A L-ISOLEUCYL-L-PROLINE HETNAM 78A N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBON HETNAM 2 78A YL)-L-ISOLEUCYL-L-PROLINE FORMUL 78A C22 H29 N3 O6 RESIDUE 78C 36 CONECT O1 1 C2 CONECT C2 3 O1 C3 N1 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C11 N1 H4 CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1 3 C2 C4 C5 CONECT C5 3 N1 O2 O3 CONECT O2 1 C5 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 C10 H6 CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C6 C9 H101 H102 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 END HET 78C 36 HETNAM 78C CYCLOPENTYL 2-OXO-4-PHENYLAZETIDINE-1-CARBOXYLATE FORMUL 78C C15 H17 N1 O3 RESIDUE 78H 37 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C9 N5 CONECT N3 3 C4 C2 H3 CONECT C9 3 C5 N8 N1 CONECT N5 2 C5 C6 CONECT C2 3 N3 N1 N2 CONECT N8 3 C9 C7 HN8 CONECT N1 2 C9 C2 CONECT C6 3 N5 C7 C10 CONECT N2 3 C2 H21N H22N CONECT C7 4 N8 C6 H71 H72 CONECT C10 4 C6 N11 H101 H102 CONECT N11 3 C10 C15 H11 CONECT C15 3 N11 C16 C17 CONECT C16 3 C15 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C18 C19 C21 CONECT C21 3 C20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 H23 CONECT H3 1 N3 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 O23 CONECT HN8 1 N8 END HET 78H 37 HETNAM 78H 7,8-DIHYDROPTEROATE FORMUL 78H C14 H14 N6 O3 RESIDUE 78M 56 CONECT O21 2 C20 H21 CONECT C20 4 O21 C18 H201 H202 CONECT C18 4 C20 O19 C17 H18 CONECT O19 2 C18 H19 CONECT C17 4 C18 O2 H171 H172 CONECT O2 2 C17 C1 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C15 4 C14 H151 H152 H153 CONECT C14 4 C13 C15 H141 H142 CONECT H21 1 O21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H18 1 C18 CONECT H19 1 O19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 END HET 78M 56 HETSYN 78M 7.8 MONOACYLGLYCEROL HETNAM 78M (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE FORMUL 78M C18 H34 O4 RESIDUE 78N 56 CONECT O22 2 C19 H22 CONECT C19 4 O22 C18 H191 H192 CONECT C18 4 C19 O20 C17 H18 CONECT O20 2 C18 H20 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C8 CONECT C8 3 O16 O15 C7 CONECT O15 1 C8 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C9 H1 CONECT C9 4 C1 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C15 4 C14 H151 H152 H153 CONECT C14 4 C13 C15 H141 H142 CONECT H22 1 O22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 C18 CONECT H20 1 O20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 78N 56 HETSYN 78N 7.8 MONOACYLGLYCEROL (2R) HETNAM 78N (2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE FORMUL 78N C18 H34 O4 RESIDUE 78P 34 CONECT C4 3 C5 C3 N9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C1 H6 CONECT C8 3 C13 N7 N9 CONECT C10 3 C5 N11 O12 CONECT C13 4 C8 C17 N14 C18 CONECT C15 4 N14 C16 H151 H152 CONECT C17 4 C13 C16 H171 H172 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 N7 CONECT N7 2 C8 C3 CONECT N9 3 C4 C8 H9 CONECT N11 3 C10 H111 H112 CONECT O12 1 C10 CONECT N14 3 C13 C15 H141 CONECT C16 4 C15 C17 H161 H162 CONECT C18 4 C13 H181 H182 H183 CONECT H6 1 C6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H9 1 N9 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H141 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 78P 34 HETNAM 78P (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrro HETNAM 2 78P lidinium FORMUL 78P C13 H16 N4 O1 RESIDUE 790 27 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21A H22 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 N5 C16 CONECT N5 3 C4 C6 HN5 CONECT C6 4 C1 N5 H61 H62 CONECT C13 3 C3 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C4 C15 O17 CONECT O17 2 C16 P18 CONECT P18 4 O17 O19 O20 O21 CONECT O19 2 P18 H19 CONECT O20 1 P18 CONECT O21 2 P18 H21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 O19 CONECT H21 1 O21 END HET 790 27 HETSYN 790 RU79073 HETNAM 790 1,2,3,4-TETRAHYDROQUINOLIN-8-YL DIHYDROGEN PHOSPHATE FORMUL 790 C9 H12 N1 O4 P1 RESIDUE 791 21 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 4 C4 C13 C14 H12 CONECT C13 3 C12 O16 O17 CONECT C14 3 C12 O18 O19 CONECT O16 2 C13 H16 CONECT O17 1 C13 CONECT O18 2 C14 H18 CONECT O19 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H16 1 O16 CONECT H18 1 O18 END HET 791 21 HETSYN 791 RU78191 HETNAM 791 2-PHENYLMALONIC ACID FORMUL 791 C9 H8 O4 RESIDUE 792 52 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N21 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C48 CONECT C6 3 C1 C5 H6 CONECT S7 4 C8 O19 O20 N27 CONECT C8 3 S7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O14 2 C11 C15 CONECT C15 4 O14 C16 H15 H15A CONECT C16 2 C15 C17 CONECT C17 2 C16 C18 CONECT C18 4 C17 H18 H18A H18B CONECT O19 1 S7 CONECT O20 1 S7 CONECT N21 3 C2 C22 HN21 CONECT C22 3 N21 C23 H22 CONECT C23 3 C3 C22 C24 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 N27 H25 CONECT C26 3 C25 O28 O29 CONECT N27 3 S7 C25 HN27 CONECT O28 2 C26 HO28 CONECT O29 1 C26 CONECT C48 4 C5 H48 H48A H48B CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT HN27 1 N27 CONECT HO28 1 O28 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT HN21 1 N21 END HET 792 52 HETNAM 792 N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-try HETNAM 2 792 ptophan FORMUL 792 C22 H22 N2 O5 S1 RESIDUE 793 37 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 N1 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C11 3 C12 C10 O1 CONECT C12 3 C11 C9 O2 CONECT C13 3 C14 C17 N2 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N3 H15 CONECT C16 3 C17 N3 H16 CONECT C17 3 C13 C16 H17 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N1 3 C2 C9 H151 CONECT C9 3 C12 N1 C10 CONECT C10 3 C11 C9 N2 CONECT O1 1 C11 CONECT O2 1 C12 CONECT N2 3 C13 C10 HN2 CONECT N3 2 C15 C16 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H151 1 N1 END HET 793 37 HETNAM 793 3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cycl HETNAM 2 793 obut-3-ene-1,2-dione FORMUL 793 C17 H15 N3 O2 RESIDUE 794 38 CONECT O35 2 C30 H35 CONECT C30 3 O35 O36 C19 CONECT O36 1 C30 CONECT C19 3 C30 O34 N18 CONECT O34 1 C19 CONECT N18 3 C19 C20 C11 CONECT C20 3 N18 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C31 CONECT C31 3 C25 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 H33 CONECT C11 3 N18 C12 C1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C2 H14 CONECT C2 3 C14 C1 C3 CONECT C1 3 C11 C2 C6 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H35 1 O35 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H33 1 O33 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET 794 38 HETSYN 794 COMPOUND 5, 2-(NAPHTHALEN-1-YL-OXALYL-AMINO)-BENZOIC AC HETSYN 2 794 ID HETNAM 794 2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID FORMUL 794 C19 H13 N1 O5 RESIDUE 795 19 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H6 CONECT C7 3 C1 S8 N11 CONECT S8 2 C7 C9 CONECT C9 3 S8 C10 H9 CONECT C10 3 C9 N11 C12 CONECT N11 2 C7 C10 CONECT C12 3 C10 O13 H12 CONECT O13 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 END HET 795 19 HETNAM 795 2-(pyridin-3-yl)-1,3-thiazole-4-carbaldehyde FORMUL 795 C9 H6 N2 O1 S1 RESIDUE 796 47 CONECT O23 1 C22 CONECT C22 3 O23 C18 N24 CONECT C18 3 C22 S1 C17 CONECT S1 2 C18 C15 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 S1 C16 C3 CONECT C3 3 C15 C2 N4 CONECT C2 3 C3 C1 H2 CONECT N4 2 C3 C5 CONECT C5 3 N4 N9 N6 CONECT N9 3 C5 C10 HN9 CONECT C10 4 N9 H101 H102 H103 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 H1 CONECT N24 3 C22 C25 HN24 CONECT C25 4 N24 C27 C28 H25 CONECT C27 4 C25 N43 H271 H272 CONECT N43 3 C27 H431 H432 CONECT C28 4 C25 C30 H281 H282 CONECT C30 3 C28 C37 C33 CONECT C37 3 C30 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 CL4 C34 CONECT CL4 1 C35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C30 C34 CL2 CONECT CL2 1 C33 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H2 1 C2 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H1 1 C1 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H34 1 C34 END HET 796 47 HETSYN 796 NOVARTIS 273796 HETNAM 796 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METH HETNAM 2 796 YLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE FORMUL 796 C19 H19 Cl2 N5 O1 S1 RESIDUE 797 32 CONECT C1 3 C2 C6 C18 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O17 CONECT C13 3 C4 C12 H13 CONECT O17 2 C12 H17 CONECT C18 3 C1 C19 N22 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 O21 C26 CONECT O21 2 C20 N22 CONECT N22 2 C18 O21 CONECT C23 3 C19 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O30 CONECT C26 3 C20 C25 H26 CONECT O30 2 C25 H30 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H17 1 O17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H30 1 O30 END HET 797 32 HETNAM 797 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL FORMUL 797 C17 H11 N1 O3 RESIDUE 798 47 CONECT O8 1 C7 CONECT C7 3 O8 C9 C6 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C15 C13 CONECT C15 3 C12 C16 C19 CONECT C16 3 C15 S17 H16 CONECT S17 2 C16 C18 CONECT C18 3 S17 C19 H18 CONECT C19 3 C15 C18 H19 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 O20 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C21 N23 C26 H22 CONECT N23 3 C22 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C22 C25 H26 H26A CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 END HET 798 47 HETNAM 798 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-yl HETNAM 2 798 phenyl)methanone FORMUL 798 C22 H21 N1 O2 S1 RESIDUE 79M 59 CONECT C19 4 C15 H191 H192 H193 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C6 H7 CONECT C15 4 C19 C14 H151 H152 CONECT C9 4 C8 C10 H91 H92 CONECT C6 4 C7 C5 H61C H62C CONECT C21 4 C22 O20 H211 H212 CONECT C14 4 C15 C13 H141 H142 CONECT C10 4 C9 C11 H101 H102 CONECT C5 4 C6 C4 H51C H52C CONECT C13 4 C14 C12 H131 H132 CONECT C11 4 C10 C12 H111 H112 CONECT C4 4 C5 C3 H41C H42C CONECT C12 4 C13 C11 H121 H122 CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C24 4 C22 O25 H241 H242 CONECT C22 4 C21 C24 O23 H22 CONECT O19 1 C1 CONECT C1 3 C2 O19 O20 CONECT O20 2 C21 C1 CONECT O23 2 C22 H23 CONECT O25 2 C24 H25 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 O23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 END HET 79M 59 HETSYN 79M [(2R)-2,3-bis(oxidanyl)propyl] (Z)-hexadec-7-enoate HETNAM 79M (2R)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate FORMUL 79M C19 H36 O4 RESIDUE 79O 30 CONECT CL1 1 C9 CONECT C9 3 CL1 C8 C4 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C9 C5 C3 CONECT C3 3 C4 N2 N1 CONECT N2 2 C3 C10 CONECT C10 3 N2 C11 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 BR1 C14 CONECT BR1 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 O2 CONECT O2 2 C16 C1 CONECT C1 3 C10 O2 C2 CONECT C2 3 C1 O1 N1 CONECT O1 1 C2 CONECT N1 3 C3 C2 H1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 END HET 79O 30 HETNAM 79O 8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin- HETNAM 2 79O 4(3H)-one FORMUL 79O C16 H8 Br1 Cl1 N2 O2 RESIDUE 79W 26 CONECT OAH 1 CAG CONECT CAG 3 OAH CAE HAG CONECT CAE 3 CAG CAD CAF CONECT CAD 3 CAE CAC HAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAD CAB CAI CONECT CAI 4 CAC CAJ SAM HAI CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 3 CAJ OAP CAL CONECT OAP 1 CAK CONECT CAL 4 CAK SAM HAL1 HAL2 CONECT SAM 4 CAI CAL OAO OAN CONECT OAO 1 SAM CONECT OAN 1 SAM CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAI 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAG 1 CAG END HET 79W 26 HETNAM 79W 3-[(2S)-1,1-DIOXIDO-4-OXOTETRAHYDROTHIOPHEN-2-YL]BENZAL HETNAM 2 79W DEHYDE FORMUL 79W C11 H10 O4 S1 RESIDUE 79X 35 CONECT C1 3 C2 C6 H1 CONECT N1 3 C3 C8 C10 CONECT O1 2 C6 HO1 CONECT C2 3 C1 C3 C7 CONECT O2 1 C10 CONECT C3 3 N1 C2 C4 CONECT O3 2 C14 C21 CONECT C4 3 C3 C5 H4 CONECT O4 2 C15 C23 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 O1 C5 CONECT C7 3 C2 C8 H7 CONECT C8 3 N1 C7 C12 CONECT C10 3 N1 O2 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C8 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 O3 C13 C15 CONECT C15 3 O4 C14 C16 CONECT C16 3 C11 C15 H16 CONECT C21 4 O3 H21 H21A H21B CONECT C23 4 O4 H23 H23A H23B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET 79X 35 HETNAM 79X 2-hydroxy-8,9-dimethoxy-6H-isoindolo[2,1-a]indol-6-one FORMUL 79X C17 H13 N1 O4 RESIDUE 79Z 54 CONECT C1 4 C2 C3 H11 H21 CONECT C2 4 C1 C3 C10 H2 CONECT C3 4 C1 C2 H13 H23 CONECT C4 3 C5 C9 C17 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 F28 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C2 C11 C13 CONECT C11 3 C10 C12 N23 CONECT C12 3 C11 C15 H12 CONECT C13 3 C10 C14 H13A CONECT C14 3 C13 C15 C18 CONECT C15 3 C12 C14 O16 CONECT O16 2 C15 C17 CONECT C17 3 C4 O16 C18 CONECT C18 3 C14 C17 C19 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 HN21 CONECT C22 4 N21 H122 H222 H322 CONECT N23 3 C11 S24 C29 CONECT S24 4 N23 O25 O26 C27 CONECT O25 1 S24 CONECT O26 1 S24 CONECT C27 4 S24 H127 H227 H327 CONECT F28 1 C7 CONECT C29 4 N23 C30 H129 H229 CONECT C30 4 C29 O31 H130 H230 CONECT O31 2 C30 HO31 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H2 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13A 1 C13 CONECT HN21 1 N21 CONECT H122 1 C22 CONECT H222 1 C22 CONECT H322 1 C22 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H327 1 C27 CONECT H129 1 C29 CONECT H229 1 C29 CONECT H130 1 C30 CONECT H230 1 C30 CONECT HO31 1 O31 END HET 79Z 54 HETNAM 79Z 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(me HETNAM 2 79Z thylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide FORMUL 79Z C22 H23 F1 N2 O5 S1 RESIDUE 7A5 53 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 N3 N12 CONECT N3 2 C2 C7 CONECT C4 3 C1 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 C11 CONECT C7 3 N3 N6 N8 CONECT N8 3 C7 C9 C23 CONECT C9 4 N8 C10 C13 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N6 C10 H111 H112 CONECT N12 3 C2 C17 C21 CONECT C13 4 C9 F14 F15 F16 CONECT F14 1 C13 CONECT F15 1 C13 CONECT F16 1 C13 CONECT C17 4 N12 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 N12 C20 C22 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 N8 C24 H231 H232 CONECT C24 3 C23 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C27 C28 H26 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 C26 H281 H282 H283 CONECT H1 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 7A5 53 HETNAM 7A5 (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxob HETNAM 2 7A5 utyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimid HETNAM 3 7A5 o[1,2-a]pyrimidin-4-one FORMUL 7A5 C18 H25 F3 N4 O3 RESIDUE 7A8 27 CONECT C5 4 C6 C10 H51 H52 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C13 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C5 C9 N12 H10 CONECT N12 3 C10 C14 C15 CONECT C13 4 C7 H131 H132 H133 CONECT C14 4 N12 H141 H142 H143 CONECT C15 4 N12 H151 H152 H153 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 7A8 27 HETSYN 7A8 (4R)-7AZA-7,8-DIHYDROLIMONENE HETNAM 7A8 (1R)-DIMETHYL-(4-METHYL-CYCLOHEX-3-ENYL)-AMINE FORMUL 7A8 C9 H17 N1 RESIDUE 7AC 34 CONECT C5 3 C6 C21 N4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 2 C7 N9 CONECT C10 3 C7 C11 C18 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C21 3 C5 N2 C18 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C21 C1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C5 C3 CONECT N9 1 C8 CONECT C11 3 C10 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C11 CL17 CONECT CL17 1 C16 CONECT C18 3 C10 C21 C19 CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 HN20 HN2A CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN20 1 N20 CONECT HN2A 1 N20 END HET 7AC 34 HETNAM 7AC 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimid HETNAM 2 7AC azole-5-carbonitrile FORMUL 7AC C16 H13 Cl1 N4 RESIDUE 7AD 46 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 C10 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 C11 C13 N1 CONECT N10 2 C12 C14 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT N1 3 C9 HN11 HN12 CONECT C10 3 C4 O1 N2 CONECT O1 1 C10 CONECT N2 3 C10 C15 HN2 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N3 H171 H172 CONECT N3 3 C17 C18 C19 CONECT C18 4 N3 H181 H182 H183 CONECT C19 4 N3 H191 H192 H193 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 7AD 46 HETNAM 7AD 9-AMINO-N-[3-(DIMETHYLAMINO)PROPYL]ACRIDINE-4-CARBOXAMI HETNAM 2 7AD DE FORMUL 7AD C19 H22 N4 O1 RESIDUE 7AH 48 CONECT O 1 C5 CONECT C5 3 O C4 N CONECT C4 4 C5 C3 H41C H42C CONECT C3 3 C4 C2 C19 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C H1 CONECT C19 3 C3 C20 H19 CONECT C20 3 C19 C H20 CONECT C 3 C1 C20 F CONECT F 1 C CONECT N 3 C5 C6 H CONECT C6 3 N C18 C7 CONECT C18 3 C6 C17 H18 CONECT C17 3 C18 C9 C11 CONECT C9 3 C17 C8 N1 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT C11 3 C17 C10 C12 CONECT C10 3 C11 N1 H10 CONECT N1 3 C9 C10 HA CONECT C12 4 C11 C16 C13 H12 CONECT C16 4 C12 C15 H161 H162 CONECT C15 4 C16 N2 H151 H152 CONECT N2 3 C15 C14 HB CONECT C14 4 N2 C13 H141 H142 CONECT C13 4 C12 C14 H131 H132 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H 1 N CONECT H2 1 C2 CONECT H19 1 C19 CONECT H1 1 C1 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA 1 N1 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HB 1 N2 CONECT H141 1 C14 CONECT H142 1 C14 END HET 7AH 48 HETNAM 7AH 2-(4-fluorophenyl)-N-(3-piperidin-4-yl-1H-indol-5-yl)et HETNAM 2 7AH hanamide FORMUL 7AH C21 H22 F1 N3 O1 RESIDUE 7AP 29 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN1 HN3 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN2 HN4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 C1' CONECT C7 3 C6 N8 H77 CONECT N8 2 C8A C7 CONECT C1' 4 C6 O1' C2' H1'' CONECT O1' 2 C1' HO2 CONECT C2' 4 C1' O2' C3' H2'' CONECT O2' 2 C2' HO1 CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT H77 1 C7 CONECT H1'' 1 C1' CONECT H2'' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO1 1 O2' CONECT HO2 1 O1' CONECT HN1 1 N2 CONECT HN2 1 N4 CONECT HN3 1 N2 CONECT HN4 1 N4 END HET 7AP 29 HETSYN 7AP 4-AMINOBIOPTERIN HETNAM 7AP (1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)PROPANE-1,2-DIOL FORMUL 7AP C9 H12 N6 O2 RESIDUE 7AT 43 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H2 H3 CONECT N9 3 C4 C1' N8 CONECT C1' 4 N9 C2' O4' H4 CONECT C2' 4 C1' C3' O2' H5 CONECT C3' 4 C2' O3' C4' H6 CONECT O3' 2 C3' H7 CONECT C4' 4 C3' O4' C5' H8 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H9 H10 CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P H12 CONECT N8 2 N9 C7 CONECT C7 3 C5 N8 C24 CONECT C24 3 C7 N28 C25 CONECT N28 3 C24 N27 H13 CONECT N27 2 N28 N26 CONECT N26 2 N27 C25 CONECT C25 3 C24 N26 H14 CONECT O2' 2 C2' H15 CONECT H1 1 C2 CONECT H2 1 N6 CONECT H3 1 N6 CONECT H4 1 C1' CONECT H5 1 C2' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C4' CONECT H9 1 C5' CONECT H10 1 C5' CONECT H12 1 OP2 CONECT H13 1 N28 CONECT H14 1 C25 CONECT H15 1 O2' CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET 7AT 43 HETSYN 7AT 7-triazolyl-8-aza-7-deazaadenosine HETNAM 7AT 1-(5-O-phosphono-beta-D-ribofuranosyl)-3-(1H-1,2,3-tria HETNAM 2 7AT zol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL 7AT C12 H15 N8 O7 P1 RESIDUE 7AW 93 CONECT O38 1 C37 CONECT C37 3 O38 O39 N36 CONECT O39 2 C37 C40 CONECT C40 4 O39 C41 H1 H2 CONECT C41 3 C40 S45 C42 CONECT S45 2 C41 C44 CONECT C44 3 S45 N43 H3 CONECT N43 2 C44 C42 CONECT C42 3 C41 N43 H4 CONECT N36 3 C37 C04 H5 CONECT C04 4 N36 C03 C05 H6 CONECT C03 4 C04 C02 H7 H8 CONECT C02 4 C03 C01 H9 H10 CONECT C01 4 C02 H11 H12 H13 CONECT C05 4 C04 C06 H14 H15 CONECT C06 4 C05 C07 H16 H17 CONECT C07 4 C06 C08 N15 H18 CONECT C08 4 C07 C09 H19 H20 CONECT C09 3 C08 C14 C10 CONECT C14 3 C09 C13 H21 CONECT C13 3 C14 C12 H22 CONECT C12 3 C13 C11 H23 CONECT C11 3 C12 C10 H24 CONECT C10 3 C09 C11 H25 CONECT N15 3 C07 C16 H26 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 C33 N19 H27 CONECT C33 4 C18 C35 C34 H28 CONECT C35 4 C33 H29 H30 H31 CONECT C34 4 C33 H32 H33 H34 CONECT N19 3 C18 C20 H35 CONECT C20 3 N19 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 C24 CONECT C23 4 N22 H36 H37 H38 CONECT C24 4 N22 C25 H39 H40 CONECT C25 3 C24 N32 C26 CONECT N32 2 C25 C28 CONECT C28 3 N32 C29 S27 CONECT C29 4 C28 C31 C30 H41 CONECT C31 4 C29 H42 H43 H44 CONECT C30 4 C29 H45 H46 H47 CONECT S27 2 C28 C26 CONECT C26 3 C25 S27 H48 CONECT H1 1 C40 CONECT H2 1 C40 CONECT H3 1 C44 CONECT H4 1 C42 CONECT H5 1 N36 CONECT H6 1 C04 CONECT H7 1 C03 CONECT H8 1 C03 CONECT H9 1 C02 CONECT H10 1 C02 CONECT H11 1 C01 CONECT H12 1 C01 CONECT H13 1 C01 CONECT H14 1 C05 CONECT H15 1 C05 CONECT H16 1 C06 CONECT H17 1 C06 CONECT H18 1 C07 CONECT H19 1 C08 CONECT H20 1 C08 CONECT H21 1 C14 CONECT H22 1 C13 CONECT H23 1 C12 CONECT H24 1 C11 CONECT H25 1 C10 CONECT H26 1 N15 CONECT H27 1 C18 CONECT H28 1 C33 CONECT H29 1 C35 CONECT H30 1 C35 CONECT H31 1 C35 CONECT H32 1 C34 CONECT H33 1 C34 CONECT H34 1 C34 CONECT H35 1 N19 CONECT H36 1 C23 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 C24 CONECT H40 1 C24 CONECT H41 1 C29 CONECT H42 1 C31 CONECT H43 1 C31 CONECT H44 1 C31 CONECT H45 1 C30 CONECT H46 1 C30 CONECT H47 1 C30 CONECT H48 1 C26 END HET 7AW 93 HETNAM 7AW N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}c HETNAM 2 7AW arbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmeth HETNAM 3 7AW oxy)carbonyl]amino}octan-2-yl]-L-valinamide FORMUL 7AW C33 H48 N6 O4 S2 RESIDUE 7B7 54 CONECT CAA 4 OAT H1 H2 H3 CONECT OAT 2 CAA CAY CONECT CAY 3 OAT CAG CAZ CONECT CAG 3 CAY CAE H4 CONECT CAE 3 CAG CAF H5 CONECT CAF 3 CAE CAH H6 CONECT CAH 3 CAF CAZ H7 CONECT CAZ 3 CAY CAH CBA CONECT CBA 4 CAZ CAP NBB H8 CONECT CAP 4 CBA CAM H9 H10 CONECT CAM 4 CAP CAQ H11 H12 CONECT CAQ 4 CAM NBB H13 H14 CONECT NBB 3 CBA CAQ C CONECT C 3 NBB O CA CONECT O 1 C CONECT CA 4 C N H15 H16 CONECT N 3 CA CAU H17 CONECT CAU 3 N OAC NAS CONECT OAC 1 CAU CONECT NAS 3 CAU CAO H18 CONECT CAO 4 NAS CAX H19 H20 CONECT CAX 3 CAO CAK CAL CONECT CAK 3 CAX CAI H21 CONECT CAI 3 CAK CAW H22 CONECT CAW 3 CAI NAB CAJ CONECT NAB 3 CAW H23 H24 CONECT CAJ 3 CAW CAL H25 CONECT CAL 3 CAX CAJ H26 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAG CONECT H5 1 CAE CONECT H6 1 CAF CONECT H7 1 CAH CONECT H8 1 CBA CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAM CONECT H12 1 CAM CONECT H13 1 CAQ CONECT H14 1 CAQ CONECT H15 1 CA CONECT H16 1 CA CONECT H17 1 N CONECT H18 1 NAS CONECT H19 1 CAO CONECT H20 1 CAO CONECT H21 1 CAK CONECT H22 1 CAI CONECT H23 1 NAB CONECT H24 1 NAB CONECT H25 1 CAJ CONECT H26 1 CAL END HET 7B7 54 HETNAM 7B7 1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-methoxyphenyl)pyrroli HETNAM 2 7B7 din-1-yl]-2-oxoethyl}urea FORMUL 7B7 C21 H26 N4 O3 RESIDUE 7BB 48 CONECT N 3 CA HN H2 CONECT O8 1 C48 CONECT O9 2 C48 C54 CONECT CA 3 N CB N13 CONECT CB 3 CA SG HB CONECT SG 2 CB HSG CONECT O10 1 C58 CONECT O11 2 C58 HO11 CONECT O12 2 C60 HO12 CONECT N13 3 CA C48 C49 CONECT O13 1 C60 CONECT C48 3 O8 O9 N13 CONECT C49 4 N13 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C59 H51 H51A CONECT C52 4 C53 C57 H52 H52A CONECT C53 4 C52 C54 H53 H53A CONECT C54 4 O9 C53 C55 H54 CONECT C55 4 C54 C56 H55 H55A CONECT C56 4 C55 C57 H56 H56A CONECT C57 4 C52 C56 C58 H57 CONECT C58 3 O10 O11 C57 CONECT C59 4 C51 C60 H59 H59A CONECT C60 3 O12 O13 C59 CONECT HN 1 N CONECT H2 1 N CONECT HB 1 CB CONECT HSG 1 SG CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H59A 1 C59 END HET 7BB 48 HETNAM 7BB trans-4-({[(E)-1-amino-2-sulfanylethenyl](4-carboxybuty HETNAM 2 7BB l)carbamoyl}oxy)cyclohexanecarboxylic acid FORMUL 7BB C15 H24 N2 O6 S1 RESIDUE 7BD 33 CONECT C1 3 C2 C5 C11 CONECT C2 3 C1 C3 N14 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C6 CONECT C5 3 C1 C4 C10 CONECT C6 3 C4 C9 H6 CONECT C10 3 C5 C13 H10 CONECT C11 3 C1 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C10 C12 H13 CONECT C16 4 C17 O15 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 3 C17 O19 O20 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C6 C8 H9 CONECT N14 2 C2 O15 CONECT O15 2 C16 N14 CONECT O19 2 C18 HO19 CONECT O20 1 C18 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO19 1 O19 END HET 7BD 33 HETSYN 7BD 3-(9H-fluoren-9-ylideneaminooxy)propanoic acid HETNAM 7BD 3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid FORMUL 7BD C16 H13 N1 O3 RESIDUE 7C1 34 CONECT C1 3 C2 C6 C21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N9 O10 CONECT C8 3 C5 N9 O11 CONECT N9 3 C7 C8 C12 CONECT N20 3 C18 HN20 HN2A CONECT O10 1 C7 CONECT C21 4 C1 H21 H21A H21B CONECT O11 1 C8 CONECT C12 3 N9 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 N20 C15 N19 CONECT N19 2 C18 HN19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN19 1 N19 END HET 7C1 34 HETSYN 7C1 4-(4-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benz HETSYN 2 7C1 ene-1-carboximidamide HETNAM 7C1 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benz HETNAM 2 7C1 enecarboximidamide FORMUL 7C1 C16 H13 N3 O2 RESIDUE 7CA 69 CONECT C1 4 O1 H11 H12 H13 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C4 C6 C8 CONECT C8 3 C7 O2 C9 CONECT O2 2 C8 C12 CONECT C9 3 C8 C10 O5 CONECT C10 3 C9 C11 O3 CONECT C11 3 C10 C12 C13 CONECT C12 3 O2 C11 C16 CONECT O3 1 C10 CONECT C13 3 C11 C14 O4 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O10 CONECT C16 3 C12 C15 C17 CONECT O4 2 C13 HO4 CONECT O10 2 C15 HO10 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT O5 2 C9 C22 CONECT C22 4 O5 O6 C23 H22 CONECT O6 2 C22 C26 CONECT C23 4 C22 O7 C24 H23 CONECT O7 2 C23 HO7 CONECT C24 4 C23 O8 C25 H24 CONECT O8 2 C24 HO8 CONECT C25 4 C24 O9 C26 H25 CONECT O9 2 C25 HO9 CONECT C26 4 O6 C25 C27 H26 CONECT C27 4 C26 H271 H272 H273 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT HO4 1 O4 CONECT HO10 1 O10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO7 1 O7 CONECT H24 1 C24 CONECT HO8 1 O8 CONECT H25 1 C25 CONECT HO9 1 O9 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET 7CA 69 HETSYN 7CA ICARISID II HETNAM 7CA 5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4-O HETNAM 2 7CA XO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE FORMUL 7CA C27 H32 O10 RESIDUE 7CE 37 CONECT C16 4 O1 H161 H162 H163 CONECT O1 2 C16 C11 CONECT C11 3 O1 C12 C10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C10 H15 CONECT C10 3 C11 C15 N3 CONECT N3 3 C10 C2 H3 CONECT C2 3 N3 N C3 CONECT N 2 C2 C1 CONECT C1 3 N C H1 CONECT C3 3 C2 C4 HA CONECT C4 3 C3 N1 C CONECT N1 3 C4 C5 HB CONECT C5 3 N1 C6 C7 CONECT C6 3 C5 C H6 CONECT C 3 C1 C4 C6 CONECT C7 3 C5 C9 O CONECT C9 3 C7 N2 H9 CONECT N2 2 C9 C8 CONECT C8 3 N2 O H8 CONECT O 2 C7 C8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H3 1 N3 CONECT HA 1 C3 CONECT H1 1 C1 CONECT HB 1 N1 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H8 1 C8 END HET 7CE 37 HETNAM 7CE N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2- HETNAM 2 7CE c]pyridin-6-amine FORMUL 7CE C17 H14 N4 O2 RESIDUE 7CH 35 CONECT O2P 1 P CONECT P 4 O2P O1P O3' O5' CONECT O1P 2 P H1 CONECT O3' 2 P C3' CONECT C3' 4 O3' C4' C2' H2 CONECT C4' 4 C3' C5' O4' H3 CONECT C5' 4 C4' O5' H4 H5 CONECT O5' 2 P C5' CONECT C2' 4 C3' O2' C1' H6 CONECT O2' 2 C2' H7 CONECT C1' 4 C2' O4' N9 H8 CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 C7 C6 CONECT C7 3 C5 C8 H9 CONECT C8 3 N9 C7 H10 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H11 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H12 H13 CONECT H1 1 O1P CONECT H2 1 C3' CONECT H3 1 C4' CONECT H4 1 C5' CONECT H5 1 C5' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C1' CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C2 CONECT H12 1 N6 CONECT H13 1 N6 END HET 7CH 35 HETSYN 7CH 7-CH-cAMP HETNAM 7CH (2S,4aR,6R,7R,7aS)-6-(4-amino-7H-pyrrolo[2,3-d]pyrimidi HETNAM 2 7CH n-7-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine HETNAM 3 7CH -2,7-diol 2-oxide FORMUL 7CH C11 H13 N4 O6 P1 RESIDUE 7CK 40 CONECT O27 2 C25 HO27 CONECT O26 1 C25 CONECT C25 3 O27 O26 C7 CONECT C7 3 C25 N6 C22 CONECT N6 3 C7 C5 HN6 CONECT C22 3 C7 C21 C23 CONECT C21 3 C22 C18 C20 CONECT C18 3 C21 N12 C17 CONECT N12 3 C18 C19 HN12 CONECT C19 3 N12 C20 C11 CONECT C20 3 C21 C19 C8 CONECT C8 3 C20 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C19 C10 H11 CONECT O24 2 C5 HO24 CONECT C5 3 N6 O24 C23 CONECT C23 3 C22 C5 C16 CONECT C16 3 C23 C17 C15 CONECT C17 3 C18 C16 N13 CONECT N13 3 C17 C14 HN13 CONECT C14 3 N13 C15 C1 CONECT C15 3 C16 C14 C4 CONECT C4 3 C15 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C14 C2 H1 CONECT HO27 1 O27 CONECT HO24 1 O24 CONECT HN13 1 N13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN12 1 N12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN6 1 N6 END HET 7CK 40 HETSYN 7CK 7-HYDROXY-12,13-DIHYDRO-6H-INDOLO[2,3-A]PYRROLO[3,4-C]C HETSYN 2 7CK ARBAZOLE-5-CARBOXYLIC ACID HETNAM 7CK 7-carboxy-5-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrro HETNAM 2 7CK lo[3,4-c]carbazole FORMUL 7CK C21 H13 N3 O3 RESIDUE 7CL 17 CONECT CL1 1 C1 CONECT C1 4 CL1 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 H5 H5A H5B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 END HET 7CL 17 HETNAM 7CL 1-chloropentane FORMUL 7CL C5 H11 Cl1 RESIDUE 7CP 43 CONECT C1L 4 C1J C1Y H1L H1LA CONECT C1J 4 C1L N1W H1J H1JA CONECT N1W 3 C1J C1A C1K CONECT C1A 4 N1W H1A H1AA H1AB CONECT C1K 4 N1W C1M H1K H1KA CONECT C1M 4 C1K C1Y H1M H1MA CONECT C1Y 4 C1L C1M N1N C1V CONECT N1N 3 C1Y C1O HN1N CONECT C1O 3 N1N O1D C1R CONECT O1D 1 C1O CONECT C1R 3 C1O N1X C1S CONECT N1X 3 C1R C1B C1U CONECT C1B 4 N1X H1B H1BA H1BB CONECT C1U 3 N1X C1Q C1T CONECT C1Q 3 C1U CL1F C1P CONECT CL1F 1 C1Q CONECT C1P 3 C1Q CL1E C1H CONECT CL1E 1 C1P CONECT C1H 3 C1P C1I H1H CONECT C1I 3 C1H C1T H1I CONECT C1T 3 C1U C1I C1S CONECT C1S 3 C1R C1T C1V CONECT C1V 4 C1Y C1S C1G H1V CONECT C1G 2 C1V N1C CONECT N1C 1 C1G CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H1J 1 C1J CONECT H1JA 1 C1J CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1K 1 C1K CONECT H1KA 1 C1K CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT HN1N 1 N1N CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1H 1 C1H CONECT H1I 1 C1I CONECT H1V 1 C1V END HET 7CP 43 HETNAM 7CP (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydr HETNAM 2 7CP ospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile FORMUL 7CP C18 H18 Cl2 N4 O1 RESIDUE 7CS 40 CONECT C12 3 C9 C11 C16 CONECT O4 1 C9 CONECT C8 4 N1 H81 H82 H83 CONECT C9 3 C12 O4 O3 CONECT C11 3 C12 N10 H11 CONECT O3 2 C9 C3 CONECT C7 4 C6 C1 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT N1 3 C8 C5 C1 CONECT C5 4 C6 N1 C4 H5 CONECT C4 4 C5 C3 H41 H42 CONECT C1 4 C7 N1 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C4 C2 H3 CONECT C13 3 N14 C18 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 N10 CONECT C16 3 C12 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N10 3 C11 C15 HN10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H11 1 C11 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN10 1 N10 END HET 7CS 40 HETNAM 7CS (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROL HETNAM 2 7CS O[2,3-B]PYRIDINE-3-CARBOXYLATE FORMUL 7CS C16 H19 N3 O2 RESIDUE 7DA 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 C8 H7 CONECT C8 3 N9 C7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H1 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET 7DA 37 HETNAM 7DA 7-DEAZA-2'-DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL 7DA C11 H15 N4 O6 P1 RESIDUE 7DE 36 CONECT O21 1 N19 CONECT N19 3 O21 O20 C12 CONECT O20 1 N19 CONECT C12 3 N19 C13 C11 CONECT C13 3 C12 C1 H13 CONECT C11 3 C12 C3 H11 CONECT C3 3 C11 C2 N4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C13 C2 H1 CONECT N4 3 C3 C5 N10 CONECT C5 3 N4 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 C8 C14 CONECT C8 3 C7 N10 C9 CONECT N10 2 N4 C8 CONECT C9 4 C8 H91 H92 H93 CONECT C14 3 C7 O18 O15 CONECT O18 1 C14 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 7DE 36 HETNAM 7DE 3,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC HETNAM 2 7DE ACID ETHYL ESTER FORMUL 7DE C14 H15 N3 O4 RESIDUE 7DG 17 CONECT N9 2 C8 C4 CONECT C8 3 N9 C7 H8 CONECT C7 4 C8 C5 H71 H72 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 7DG 17 HETNAM 7DG 7-DEAZAGUANINE FORMUL 7DG C6 H6 N4 O1 RESIDUE 7DM 22 CONECT C25 3 O26 C27 OXT CONECT O26 1 C25 CONECT C27 3 C25 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 N37 CONECT C31 3 C30 C32 C33 CONECT C32 3 C27 C31 H32 CONECT C33 3 C31 C34 O38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 O36 N37 CONECT O36 1 C35 CONECT N37 3 C30 C35 H37 CONECT O38 2 C33 H38 CONECT H28 1 C28 CONECT H32 1 C32 CONECT H29 1 C29 CONECT H37 1 N37 CONECT H34 1 C34 CONECT H38 1 O38 CONECT OXT 2 C25 HXT CONECT HXT 1 OXT END HET 7DM 22 HETNAM 7DM 4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxylic acid FORMUL 7DM C10 H7 N1 O4 RESIDUE 7DR 49 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAO CONECT C5 3 C4 C6 CAF CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAO HAA HAAA HAAB CONECT CAB 4 OAS HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT CAE 2 CAF CAP CONECT CAF 2 C5 CAE CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAJ HAH CONECT CAI 3 CAG CAK HAI CONECT CAJ 3 CAH CAX HAJ CONECT CAK 3 CAI CAX HAK CONECT CAL 3 CAU CAW HAL CONECT CAM 3 CAU CAY HAM CONECT CAN 3 CAW CAY HAN CONECT CAO 4 C4 CAA HAO HAOA CONECT CAP 4 CAE CAU HAP HAPA CONECT OAS 2 CAB CAW CONECT CAU 3 CAL CAM CAP CONECT CAW 3 CAL CAN OAS CONECT CAX 3 CAJ CAK CAY CONECT CAY 3 CAM CAN CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET 7DR 49 HETNAM 7DR 6-ethyl-5-[3-(5-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyr HETNAM 2 7DR imidine-2,4-diamine FORMUL 7DR C22 H22 N4 O1 RESIDUE 7E8 53 CONECT O22 2 C19 H22 CONECT C19 4 O22 C18 H191 H192 CONECT O20 2 C18 H20 CONECT C17 4 O16 C18 H171 H172 CONECT O16 2 C17 C8 CONECT C8 3 O16 O15 C7 CONECT O15 1 C8 CONECT C7 4 C8 C6 H7 H8 CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C9 H1 CONECT C9 4 C1 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C18 4 C19 O20 C17 H18 CONECT H22 1 O22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 C18 CONECT H20 1 O20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET 7E8 53 HETSYN 7E8 7.7 MAG HETNAM 7E8 (2R)-2,3-DIHYDROXYPROPYL (7Z)-TETRADEC-7-ENOATE FORMUL 7E8 C17 H32 O4 RESIDUE 7E9 53 CONECT O21 2 C20 H21 CONECT C20 4 O21 C15 H201 H202 CONECT O19 1 C80 CONECT C17 4 O2 C15 H171 H172 CONECT O2 2 C17 H2 CONECT O1 2 C80 C15 CONECT C14 4 C13 HE1 HF2 HG3 CONECT C13 4 C14 C12 HD1 HE2 CONECT C12 4 C13 C11 HC1 HD2 CONECT C11 4 C12 C10 HB1 HC2 CONECT C10 4 C11 C9 HA1 HB2 CONECT C80 3 O19 O1 C2 CONECT C9 4 C10 C8 H91 H92 CONECT C15 4 C20 C17 O1 H15 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C80 C3 H21C H22C CONECT H21 1 O21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H2 1 O2 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HA1 1 C10 CONECT HB2 1 C10 CONECT HB1 1 C11 CONECT HC2 1 C11 CONECT HC1 1 C12 CONECT HD2 1 C12 CONECT HD1 1 C13 CONECT HE2 1 C13 CONECT HE1 1 C14 CONECT HF2 1 C14 CONECT HG3 1 C14 END HET 7E9 53 HETNAM 7E9 1,3-DIHYDROXYPROPAN-2-YL (Z)-TETRADEC-7-ENOATE FORMUL 7E9 C17 H32 O4 RESIDUE 7EP 48 CONECT C 3 O CA H CONECT N 3 CA CAS HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA NAN SAQ HB CONECT CAA 4 OAO HAA HAAA HAAB CONECT CAB 4 OAP HAB HABA HABB CONECT CAC 4 CAZ HAC HACA HACB CONECT CAD 4 CAZ HAD HADA HADB CONECT OAF 2 CAR HOAF CONECT OAG 1 CAS CONECT OAH 1 CAR CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAL 3 CAJ CAU HAL CONECT NAN 3 CB CAY HNAN CONECT OAO 2 CAA CAT CONECT OAP 2 CAB CAU CONECT SAQ 2 CB CAZ CONECT CAR 3 OAF OAH CAY CONECT CAS 3 N OAG CAV CONECT CAT 3 CAK OAO CAV CONECT CAU 3 CAL OAP CAV CONECT CAV 3 CAS CAT CAU CONECT CAY 4 NAN CAR CAZ HAY CONECT CAZ 4 CAC CAD SAQ CAY CONECT H 1 C CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAF 1 OAF CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAN 1 NAN CONECT HAY 1 CAY END HET 7EP 48 HETSYN 7EP methicillin, bound form HETNAM 7EP (2R,4S)-2-[(1R)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino HETNAM 2 7EP }-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxyli HETNAM 3 7EP c acid FORMUL 7EP C17 H22 N2 O6 S1 RESIDUE 7F3 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 F7 CONECT C6 3 C1 C5 H6 CONECT F7 1 C5 CONECT C8 3 C4 N9 N34 CONECT N9 2 C8 C10 CONECT C10 4 C3 N9 C11 C24 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 F23 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H22 CONECT F23 1 C14 CONECT C24 3 C10 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 N27 H26 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 C30 CONECT C29 3 C24 C28 H29 CONECT C30 4 C28 F31 F32 F33 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT N34 3 C8 H341 H342 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 END HET 7F3 48 HETNAM 7F3 (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2- HETNAM 2 7F3 (trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine FORMUL 7F3 C24 H14 F5 N5 RESIDUE 7F5 47 CONECT N01 2 C02 C05 CONECT C02 3 N01 N03 H02 CONECT N03 3 C02 C04 C12 CONECT C04 3 N03 C05 C06 CONECT C05 3 N01 C04 H05 CONECT C06 4 C04 H06 H06A H06B CONECT C1' 3 C2' C22 C6' CONECT N11 2 C12 C16 CONECT C12 3 N03 N11 N13 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 H16 CONECT C17 4 C14 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C20 HN19 CONECT C2' 3 C1' C3' H2' CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C1' C21 H22 H22A CONECT C3' 3 C2' C4' F7' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT F7' 1 C3' CONECT H02 1 C02 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H06B 1 C06 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H2' 1 C2' END HET 7F5 47 HETNAM 7F5 3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)p HETNAM 2 7F5 yrimidin-4-yl]ethyl}propan-1-amine FORMUL 7F5 C19 H22 F1 N5 RESIDUE 7FA 57 CONECT C1 4 P1 C2 H1 H1A CONECT P1 4 C1 O2 O1 F1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 P1 CM CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT CM 4 O2 HM HMA HMB CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT O1 1 P1 CONECT F1 1 P1 END HET 7FA 57 HETNAM 7FA methyl (S)-(6Z,9Z)-octadeca-6,9,12-trien-1-ylphosphonof HETNAM 2 7FA luoridate FORMUL 7FA C19 H34 F1 O2 P1 RESIDUE 7FH 16 CONECT S1 1 C1 CONECT C1 3 S1 C2 N1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C6 C5 CONECT C6 4 C4 F1 F2 F3 CONECT F1 1 C6 CONECT F2 1 C6 CONECT F3 1 C6 CONECT C5 3 C4 N1 H4 CONECT N1 3 C1 C5 O1 CONECT O1 2 N1 H6 CONECT H1 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H6 1 O1 END HET 7FH 16 HETNAM 7FH 1-hydroxy-5-(trifluoromethyl)pyridine-2(1H)-thione FORMUL 7FH C6 H4 F3 N1 O1 S1 RESIDUE 7FK 52 CONECT O3 1 C19 CONECT C19 3 O3 N C18 CONECT N 3 C19 C C1 CONECT C 4 N HC1 HC2 HC3 CONECT C18 3 C19 C17 C13 CONECT C17 3 C18 O2 C16 CONECT O2 2 C17 H2 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 O1 C14 CONECT O1 2 C15 H1 CONECT C14 3 C15 CL C13 CONECT CL 1 C14 CONECT C13 3 C18 C14 C12 CONECT C12 4 C13 C11 H121 H122 CONECT C11 3 C12 O C10 CONECT O 1 C11 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 N C2 H11C H12C CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H2 1 O2 CONECT H16 1 C16 CONECT H1 1 O1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 END HET 7FK 52 HETNAM 7FK 15-Chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-o HETNAM 2 7FK ctahydrobenz[c][1]azacyclohexadecine-1,13(2H,14H)-dione FORMUL 7FK C20 H26 Cl1 N1 O4 RESIDUE 7GP 36 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 C8 CONECT O7 1 C7 CONECT C8 3 C7 O8 O9 CONECT O8 1 C8 CONECT C9 4 O9 C10 H91 H92 CONECT O9 2 C8 C9 CONECT C10 4 C9 H101 H102 H103 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET 7GP 36 HETNAM 7GP ETHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE FORMUL 7GP C10 H17 N1 O8 RESIDUE 7GU 38 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 C8 H7 CONECT C8 3 N9 C7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET 7GU 38 HETNAM 7GU 7-DEAZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL 7GU C11 H15 N4 O7 P1 RESIDUE 7HA 52 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 N4 C14 CONECT N4 2 C3 C5 CONECT C5 3 N4 O6 C7 CONECT O6 2 C2 C5 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 CL13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT CL13 1 C10 CONECT C14 4 C3 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 H21 CONECT C22 4 C20 N23 H22 H22A CONECT N23 3 C22 C24 C28 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 HO27 CONECT C28 3 N23 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 C31 CONECT C31 4 O30 H31 H31A H31B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO27 1 O27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET 7HA 52 HETNAM 7HA N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]meth HETNAM 2 7HA oxy}benzyl)-N-(methoxycarbonyl)glycine FORMUL 7HA C22 H21 Cl1 N2 O6 RESIDUE 7HE 69 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A HAA1 HAA2 HAA3 CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD HO2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HO2D 1 O2D END HET 7HE 69 HETNAM 7HE 7-METHYL-7-DEPROPIONATEHEMIN FORMUL 7HE C32 H30 Fe1 N4 O2 RESIDUE 7HI 76 CONECT N1 3 C5 C7 C12 CONECT C4 4 C27 C25 H4 H4A CONECT C5 3 N1 C27 C1 CONECT C6 4 C13 C12 H6 H6A CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 C9 C11 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C22 C16 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C16 H21 CONECT C22 3 C15 C29 C18 CONECT C24 3 C21 C18 H24 CONECT C26 3 C32 C23 H26 CONECT O2 1 C3 CONECT C3 3 O2 N2 C2 CONECT N2 3 C3 C32 HN2 CONECT C32 3 C17 C26 N2 CONECT C23 3 C26 C29 H23 CONECT C29 3 C20 C22 C23 CONECT C18 3 C22 C24 H18 CONECT C16 3 C15 C21 H16 CONECT C2 3 C3 C12 C1 CONECT C12 3 N1 C6 C2 CONECT C27 4 C4 C5 H27 H27A CONECT C25 4 C4 C19 H25 H25A CONECT C19 4 C25 C14 H19 H19A CONECT C14 4 C19 C1 H14 H14A CONECT C1 3 C5 C2 C14 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H35 H35A CONECT C36 3 C35 O7 O6 CONECT O7 2 C36 HO7 CONECT O6 1 C36 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO7 1 O7 END HET 7HI 76 HETNAM 7HI (3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-t HETNAM 2 7HI etrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyhep HETNAM 3 7HI tanoic acid FORMUL 7HI C31 H38 N2 O5 RESIDUE 7HK 46 CONECT O2 1 C18 CONECT C18 3 O2 N4 C17 CONECT N4 3 C18 C19 H14 CONECT C19 3 N4 C6 C20 CONECT C6 3 C19 C5 N1 CONECT C5 3 C6 C4 H4 CONECT C4 3 C5 C3 H3 CONECT C20 3 C19 C3 H15 CONECT C3 3 C4 C20 C2 CONECT C2 4 C3 C1 H1 H2 CONECT C1 3 C2 O3 O1 CONECT O3 2 C1 C21 CONECT C21 4 O3 H212 H211 H213 CONECT O1 1 C1 CONECT C17 3 C18 C7 C16 CONECT C7 3 C17 N1 C8 CONECT N1 3 C6 C7 H5 CONECT C16 3 C17 C15 H13 CONECT C15 3 C16 C9 H12 CONECT C9 3 C15 C8 N2 CONECT C8 3 C7 C9 H6 CONECT N2 3 C9 C10 H7 CONECT C10 3 N2 C14 C11 CONECT C14 3 C10 C13 H11 CONECT C13 3 C14 N3 H10 CONECT N3 2 C13 C12 CONECT C12 3 N3 C11 H9 CONECT C11 3 C10 C12 H8 CONECT H14 1 N4 CONECT H4 1 C5 CONECT H3 1 C4 CONECT H15 1 C20 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H213 1 C21 CONECT H5 1 N1 CONECT H13 1 C16 CONECT H12 1 C15 CONECT H6 1 C8 CONECT H7 1 N2 CONECT H11 1 C14 CONECT H10 1 C13 CONECT H9 1 C12 CONECT H8 1 C11 END HET 7HK 46 HETNAM 7HK methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-d HETNAM 2 7HK ibenzo[b,e][1,4]diazepin-8-yl]acetate FORMUL 7HK C21 H18 N4 O3 RESIDUE 7HP 14 CONECT C9 3 C4 N8 H9 CONECT C4 3 C9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C6 HO6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 N8 HN7 CONECT N8 2 C9 N7 CONECT H9 1 C9 CONECT H2 1 C2 CONECT HO6 1 O6 CONECT HN7 1 N7 END HET 7HP 14 HETNAM 7HP 7-HYDROXY-PYRAZOLO[4,3-D]PYRIMIDINE FORMUL 7HP C5 H4 N4 O1 RESIDUE 7HV 27 CONECT CAH 3 CAO CAM H1 CONECT CAO 3 CAH CLE CAN CONECT CLE 1 CAO CONECT CAN 3 CAO CLD CAG CONECT CLD 1 CAN CONECT CAG 3 CAN CAF H2 CONECT CAF 3 CAG CAM H3 CONECT CAM 3 CAH CAF CAK CONECT CAK 4 CAM NAL H4 H5 CONECT NAL 3 CAK CAI H6 CONECT CAI 4 NAL CAJ H8 H9 CONECT CAJ 4 CAI SAP H10 H11 CONECT SAP 4 CAJ OAC OAB OAA CONECT OAC 2 SAP H7 CONECT OAB 1 SAP CONECT OAA 1 SAP CONECT H1 1 CAH CONECT H2 1 CAG CONECT H3 1 CAF CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 NAL CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H7 1 OAC END HET 7HV 27 HETNAM 7HV 2-[(3,4-dichlorobenzyl)amino]ethanesulfonic acid FORMUL 7HV C9 H11 Cl2 N1 O3 S1 RESIDUE 7I1 57 CONECT O2 1 C14 CONECT C14 3 O2 N1 C2 CONECT N1 3 C14 C15 H1 CONECT C15 4 N1 C16 H151 H152 CONECT C16 3 C15 C25 C17 CONECT C25 3 C16 C24 C20 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C25 C21 C19 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C2 3 C14 O C1 CONECT O 2 C2 C3 CONECT C3 3 O C13 C4 CONECT C13 3 C3 C1 C7 CONECT C1 3 C2 C13 C CONECT C 4 C1 HC1 HC2 HC3 CONECT C7 3 C13 C6 O1 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT O1 2 C7 C8 CONECT C8 4 O1 C12 C9 H8 CONECT C12 4 C8 C11 H121 H122 CONECT C11 4 C12 N H111 H112 CONECT N 3 C11 C10 H CONECT C10 4 N C9 H101 H102 CONECT C9 4 C8 C10 H91C H92C CONECT H1 1 N1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H4 1 C4 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H6 1 C6 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H 1 N CONECT H101 1 C10 CONECT H102 1 C10 END HET 7I1 57 HETNAM 7I1 3-methyl-N-(naphthalen-1-ylmethyl)-4-piperidin-4-yloxy- HETNAM 2 7I1 1-benzofuran-2-carboxamide FORMUL 7I1 C26 H26 N2 O3 RESIDUE 7I2 22 CONECT N1 2 N2 C8 CONECT N2 3 N1 C3 C13 CONECT C3 3 N2 C9 H31 CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 N10 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT N10 3 C7 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT C13 3 N2 N14 N15 CONECT N14 2 C13 H14 CONECT N15 3 C13 H151 H152 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H14 1 N14 CONECT H151 1 N15 CONECT H152 1 N15 END HET 7I2 22 HETNAM 7I2 7-NITROINDAZOLE-2-CARBOXAMIDINE FORMUL 7I2 C8 H7 N5 O2 RESIDUE 7I6 64 CONECT CAB 4 SAW H1 H2 H3 CONECT SAW 2 CAB CBB CONECT CBB 3 SAW CAH CBC CONECT CAH 3 CBB CAF H4 CONECT CAF 3 CAH CAG H5 CONECT CAG 3 CAF CAI H6 CONECT CAI 3 CAG CBC H7 CONECT CBC 3 CBB CAI CBE CONECT CBE 4 CBC CAQ NBF H8 CONECT CAQ 4 CBE CAN H9 H10 CONECT CAN 4 CAQ CAS H11 H12 CONECT CAS 4 CAN NBF H13 H14 CONECT NBF 3 CBE CAS C CONECT C 3 NBF O CA CONECT O 1 C CONECT CA 4 C CB N H15 CONECT CB 4 CA CG H16 H17 CONECT CG 4 CB SD H18 H19 CONECT SD 2 CG CE CONECT CE 4 SD H20 H21 H22 CONECT N 3 CA CAX H23 CONECT CAX 3 N OAD NAT CONECT OAD 1 CAX CONECT NAT 3 CAX CAP H24 CONECT CAP 4 NAT CBA H25 H26 CONECT CBA 3 CAP CAL CAM CONECT CAL 3 CBA CAJ H27 CONECT CAJ 3 CAL CAZ H28 CONECT CAZ 3 CAJ NAC CAK CONECT NAC 3 CAZ H29 H30 CONECT CAK 3 CAZ CAM H31 CONECT CAM 3 CBA CAK H32 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAH CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 CAI CONECT H8 1 CBE CONECT H9 1 CAQ CONECT H10 1 CAQ CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAS CONECT H14 1 CAS CONECT H15 1 CA CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 CG CONECT H19 1 CG CONECT H20 1 CE CONECT H21 1 CE CONECT H22 1 CE CONECT H23 1 N CONECT H24 1 NAT CONECT H25 1 CAP CONECT H26 1 CAP CONECT H27 1 CAL CONECT H28 1 CAJ CONECT H29 1 NAC CONECT H30 1 NAC CONECT H31 1 CAK CONECT H32 1 CAM END HET 7I6 64 HETNAM 7I6 1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2- HETNAM 2 7I6 [2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2 HETNAM 3 7I6 -yl]urea FORMUL 7I6 C24 H32 N4 O2 S2 RESIDUE 7IG 45 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C9 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 N5 CONECT N5 3 C12 C19 HN5 CONECT C13 3 C14 C18 F1 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 F2 CONECT C18 3 C13 C17 H18 CONECT F1 1 C13 CONECT C19 4 N5 C15 H191 H192 CONECT F2 1 C17 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET 7IG 45 HETNAM 7IG 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDI HETNAM 2 7IG NE-2,4-DIAMINE FORMUL 7IG C19 H19 F2 N5 RESIDUE 7IM 89 CONECT C1 3 N2 O14 C15 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 C11 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C3 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 HO13 CONECT O14 1 C1 CONECT C15 4 C1 C16 C43 H15 CONECT C16 3 C15 N17 O42 CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 C39 H18 CONECT C19 3 C18 N20 O38 CONECT N20 3 C19 C21 HN20 CONECT C21 4 N20 C22 C35 H21 CONECT C22 3 C21 N23 O34 CONECT N23 3 C22 C24 HN23 CONECT C24 4 N23 C25 C30 H24 CONECT C25 4 C24 C26 O29 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 O28 H27 H27A CONECT O28 2 C27 HO28 CONECT O29 2 C25 HO29 CONECT C30 4 C24 C31 H30 H30A CONECT C31 4 C30 C32 C33 H31 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT O34 1 C22 CONECT C35 4 C21 O36 C37 H35 CONECT O36 2 C35 HO36 CONECT C37 4 C35 H37 H37A H37B CONECT O38 1 C19 CONECT C39 4 C18 C40 O41 H39 CONECT C40 4 C39 H40 H40A H40B CONECT O41 2 C39 HO41 CONECT O42 1 C16 CONECT C43 4 C15 H43 H43A H43B CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO13 1 O13 CONECT H15 1 C15 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO28 1 O28 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H35 1 C35 CONECT HO36 1 O36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT HO41 1 O41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 END HET 7IM 89 HETNAM 7IM N-[(2S)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-methy HETNAM 2 7IM l-3-oxopropanoyl]-L-threonyl-N-[(3S,4S)-1,3-dihydroxy-6 HETNAM 3 7IM -methylheptan-4-yl]-L-allothreoninamide FORMUL 7IM C29 H46 N4 O10 RESIDUE 7IN 60 CONECT O2 2 C3 HO2 CONECT C3 4 O2 C4 H31A H32 CONECT C4 4 C3 N5 C22 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 O21 CONECT C7 4 C6 N8 C19 H7 CONECT N8 3 C7 S9 HN8 CONECT S9 4 N8 C10 O17 O18 CONECT C10 4 S9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 1 S9 CONECT O18 1 S9 CONECT C19 4 C7 O20 H191 H192 CONECT O20 2 C19 H20 CONECT O21 1 C6 CONECT C22 3 C4 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 3 C29 N33 N34 CONECT N33 2 C32 H33 CONECT N34 3 C32 H341 H342 CONECT HO2 1 O2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 N33 CONECT H341 1 N34 CONECT H342 1 N34 END HET 7IN 60 HETNAM 7IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[(Z)-AMINO(IMINO)METHYL HETNAM 2 7IN ]BENZYL}SERINAMIDE FORMUL 7IN C21 H27 N5 O6 S1 RESIDUE 7IP 43 CONECT C1 4 O2 H11A H12A H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H8 CONECT C9 3 C7 C10 C23 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C23 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 N22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 N22 CONECT N21 3 C20 H211 H212 CONECT N22 2 C16 C20 CONECT C23 3 C9 C13 H23 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H23 1 C23 END HET 7IP 43 HETNAM 7IP 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE FORMUL 7IP C20 H20 N2 O1 RESIDUE 7J5 64 CONECT CAA 4 CAN HAA1 HAA2 HAA3 CONECT CAB 4 CBE HAB1 HAB2 HAB3 CONECT CAF 3 NAU CBA HAF CONECT CAG 3 CAH NAV HAG CONECT CAH 3 CAG CBC HAH CONECT CAI 3 CAK CBA HAI CONECT CAJ 3 CAL CBA HAJ CONECT CAK 3 CAI CBB HAK CONECT CAL 3 CAJ CBB HAL CONECT CAM 3 CBC CBD HAM CONECT CAN 4 CAA OAW HAN1 HAN2 CONECT CAO 4 CAP OAX HAO1 HAO2 CONECT CAP 4 CAO CBE HAP1 HAP2 CONECT CAQ 4 CAR CBE HAQ1 HAQ2 CONECT CAR 4 CAQ NBF HAR1 HAR2 CONECT CAS 4 CAT NBF HAS1 HAS2 CONECT CAT 4 CAS NBG HAT1 HAT2 CONECT CAY 3 NAC OAD CBD CONECT CAZ 3 OAE NBF NBG CONECT NAC 3 CAY HAC1 HAC2 CONECT NAU 2 CAF OAW CONECT NAV 2 CAG CBD CONECT OAD 1 CAY CONECT OAE 1 CAZ CONECT OAW 2 CAN NAU CONECT OAX 2 CAO CBB CONECT CBA 3 CAF CAI CAJ CONECT CBB 3 CAK CAL OAX CONECT CBC 3 CAH CAM NBG CONECT CBD 3 CAM CAY NAV CONECT CBE 4 CAB CAP CAQ HBE CONECT NBF 3 CAR CAS CAZ CONECT NBG 3 CAT CAZ CBC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBE 1 CBE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAC1 1 NAC CONECT HAC2 1 NAC END HET 7J5 64 HETNAM 7J5 4-[3-[(3s)-5-[4-[(e)-ethoxyiminomethyl]phenoxy]-3-methy HETNAM 2 7J5 l-pentyl]-2-oxidanylidene-imidazolidin-1-yl]pyridine-2- HETNAM 3 7J5 carboxamide FORMUL 7J5 C24 H31 N5 O4 RESIDUE 7JA 52 CONECT C 3 O CA OXT CONECT N 3 CA C13 HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT C01 4 C02 H01 H01A H26 CONECT C02 4 C01 C03 H02 H27 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 4 C04 C06 H05 H05A CONECT C06 4 C05 C07 C11 H06 CONECT C07 3 C06 O08 C09 CONECT O08 1 C07 CONECT C09 4 C07 C10 H09 H09A CONECT C10 4 C09 C11 H10 H10A CONECT C11 4 C06 C10 C12 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 N C12 O14 CONECT O14 1 C13 CONECT CD1 4 CG1 HD1 HD1A H28 CONECT CG1 4 CB CD1 HG1 H29 CONECT CG2 4 CB HG2 HG2A HG2B CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HOXT 1 OXT CONECT H26 1 C01 CONECT H27 1 C02 CONECT H28 1 CD1 CONECT H29 1 CG1 END HET 7JA 52 HETNAM 7JA N-({(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}ac HETNAM 2 7JA etyl)-L-isoleucine FORMUL 7JA C18 H29 N1 O4 RESIDUE 7JZ 23 CONECT F2A 1 C2 CONECT C2 4 F2A F2B C1 C3 CONECT F2B 1 C2 CONECT C1 4 C2 O5 O1 H1 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT O1 2 C1 H10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H10 1 O1 END HET 7JZ 23 HETSYN 7JZ 2-DEOXY-2,2-DIFLUORO-BETA-D-GALACTOPYRANOSYL-ENZYME INT HETSYN 2 7JZ ERMEDIATE HETNAM 7JZ 2-deoxy-2,2-difluoro-beta-D-lyxo-hexopyranose FORMUL 7JZ C6 H10 F2 O5 RESIDUE 7KW 39 CONECT C1 3 C6 C2 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C7 3 C4 C9 N1 CONECT C9 3 C7 C8 C10 CONECT C8 3 C9 N2 H8 CONECT N2 3 C8 N1 HA CONECT N1 2 C7 N2 CONECT C10 3 C9 C14 N9 CONECT C14 3 C10 C13 H14 CONECT C13 3 C14 N3 H13 CONECT N3 2 C13 C12 CONECT C12 3 N3 N4 N9 CONECT N4 3 C12 C15 H4 CONECT C15 3 N4 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT N9 2 C10 C12 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HA 1 N2 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H4 1 N4 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET 7KW 39 HETNAM 7KW N-phenyl-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine FORMUL 7KW C19 H15 N5 RESIDUE 7L0 36 CONECT CAV 4 CAU HAV1 HAV2 HAV3 CONECT CAU 3 CAV OAW NAT CONECT OAW 1 CAU CONECT NAT 3 CAU CAN HAT CONECT CAN 3 NAT NAO NAM CONECT NAO 2 CAN CAE CONECT NAM 2 CAN NAD CONECT NAD 3 NAM CAC CAE CONECT CAC 3 NAD CAB HAC CONECT CAE 3 NAO NAD CAF CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAB HAG CONECT CAB 3 CAC CAG CAA CONECT CAA 3 CAB CAL CAH CONECT CAL 3 CAA CAK HAL CONECT CAH 3 CAA NAI HAH CONECT NAI 2 CAH CAJ CONECT CAJ 3 NAI CAK HAJ CONECT CAK 3 CAL CAJ SAP CONECT SAP 4 CAK CAQ OAS OAR CONECT CAQ 4 SAP HAQ1 HAQ2 HAQ3 CONECT OAS 1 SAP CONECT OAR 1 SAP CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAV3 1 CAV CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HAT 1 NAT END HET 7L0 36 HETNAM 7L0 N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5 HETNAM 2 7L0 -a]pyridin-2-yl]ethanamide FORMUL 7L0 C14 H13 N5 O3 S1 RESIDUE 7L4 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 N16 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O17 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 N16 CONECT N16 2 C7 C15 CONECT O17 2 C9 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H17 1 O17 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 7L4 28 HETNAM 7L4 2-PHENYLQUINOLIN-4-OL FORMUL 7L4 C15 H11 N1 O1 RESIDUE 7L5 60 CONECT CAQ 4 CAM CBC HAQ1 HAQ2 CONECT CAM 4 CAQ NAT HAM1 HAM2 CONECT NAT 3 CAM CAN HAT CONECT CAN 4 NAT CAR HAN1 HAN2 CONECT CAR 4 CAN CBC HAR1 HAR2 CONECT CBC 4 CAQ CAR CAP HBC CONECT CAP 4 CBC CAL HAP1 HAP2 CONECT CAL 4 CAP CAO HAL1 HAL2 CONECT CAO 4 CAL CAV HAO1 HAO2 CONECT CAV 3 CAO CAK CAJ CONECT CAK 3 CAV CAY HAK CONECT CAY 3 CAK CLI CBA CONECT CLI 1 CAY CONECT CAJ 3 CAV CAX HAJ CONECT CAX 3 CAJ CLH CBA CONECT CLH 1 CAX CONECT CBA 3 CAY CAX SBF CONECT SBF 4 CBA OAD OAE NBD CONECT OAD 1 SBF CONECT OAE 1 SBF CONECT NBD 3 SBF CBB CAZ CONECT CBB 4 NBD FAG FAF HBB CONECT FAG 1 CBB CONECT FAF 1 CBB CONECT CAZ 3 NBD CAW CAU CONECT CAW 3 CAZ CAB NBE CONECT CAB 4 CAW HAB1 HAB2 HAB3 CONECT NBE 3 CAW CAC NAS CONECT CAC 4 NBE HAC1 HAC2 HAC3 CONECT NAS 2 NBE CAU CONECT CAU 3 CAZ NAS CAA CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HBC 1 CBC CONECT HAT 1 NAT CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HBB 1 CBB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 7L5 60 HETNAM 7L5 2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)pr HETNAM 2 7L5 opyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfona HETNAM 3 7L5 mide FORMUL 7L5 C21 H28 Cl2 F2 N4 O2 S1 RESIDUE 7LI 48 CONECT C 4 C1 H HA HB CONECT N 3 C8 C9 C13 CONECT O 2 C1 C3 CONECT S 2 C15 C17 CONECT C1 4 C O C2 H1 CONECT N1 3 C12 HN1 HN1A CONECT O1 1 C16 CONECT C2 4 C1 H2 H2A H2B CONECT N2 3 C16 C17 HN2 CONECT O2 1 C17 CONECT C3 3 O C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C14 CONECT C8 3 N C3 C7 CONECT C9 4 N C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 N1 C11 C13 H12 CONECT C13 4 N C12 H13 H13A CONECT C14 3 C7 C15 H14 CONECT C15 3 S C14 C16 CONECT C16 3 O1 N2 C15 CONECT C17 3 S N2 O2 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 END HET 7LI 48 HETNAM 7LI (5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-ylox HETNAM 2 7LI y)benzylidene}-1,3-thiazolidine-2,4-dione FORMUL 7LI C18 H23 N3 O3 S1 RESIDUE 7LN 65 CONECT N26 2 C26 H26 CONECT C26 3 N26 C25 N27 CONECT C25 3 C26 S21 C24 CONECT S21 2 C25 C22 CONECT C22 3 S21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C25 C23 H24 CONECT N27 3 C26 C31 H27 CONECT C31 3 N27 C36 C32 CONECT C36 3 C31 C35 H36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C36 C34 C37 CONECT C37 4 C35 O38 H371 H372 CONECT O38 2 C37 C20 CONECT C20 4 O38 C21 C19 H20 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 H221 H222 CONECT C19 4 C20 O18 H191 H192 CONECT O18 2 C19 C17 CONECT C17 4 O18 C15 H171 H172 CONECT C15 3 C17 C14 C16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 N07 CONECT N07 2 C11 C06 CONECT C06 3 N07 N06 C05 CONECT N06 3 C06 H061 H062 CONECT C05 3 C06 S01 C04 CONECT S01 2 C05 C02 CONECT C02 3 S01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C05 C03 H04 CONECT H26 1 N26 CONECT H27 1 N27 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H36 1 C36 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H061 1 N06 CONECT H062 1 N06 CONECT H04 1 C04 CONECT H02 1 C02 CONECT H03 1 C03 END HET 7LN 65 HETNAM 7LN N,N''-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl HETNAM 2 7LN benzene-3,1-diyl)}dithiophene-2-carboximidamide FORMUL 7LN C27 H29 N5 O2 S2 RESIDUE 7MC 67 CONECT C 3 O N8 CA CONECT N 3 CA C36 HN CONECT O 1 C CONECT P 4 N8 O1P O31 O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N8 3 C P HN8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT C1' 4 N9 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O31 2 P C32 CONECT C32 4 O31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 N35 H34 H34A CONECT N35 3 C34 HN35 HN3A CONECT C36 3 N C37 O38 CONECT C37 4 C36 H37 H37A H37B CONECT O38 1 C36 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT HN 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOD1 1 OD1 END HET 7MC 67 HETNAM 7MC 5'-O-[(R)-[(N-acetyl-L-alpha-aspartyl)amino](3-aminopro HETNAM 2 7MC poxy)phosphoryl]adenosine FORMUL 7MC C19 H29 N8 O10 P1 RESIDUE 7MD 62 CONECT C 3 O N8 CA CONECT N 3 CA HN HNA CONECT O 1 C CONECT P 4 N8 O1P O31 O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N8 3 C P HN8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT C1' 4 N9 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O31 2 P C32 CONECT C32 4 O31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 N35 H34 H34A CONECT N35 3 C34 HN35 HN3A CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOD1 1 OD1 END HET 7MD 62 HETNAM 7MD 5'-O-[(R)-(3-aminopropoxy)(L-alpha-aspartylamino)phosph HETNAM 2 7MD oryl]adenosine FORMUL 7MD C17 H27 N8 O9 P1 RESIDUE 7ME 27 CONECT N1 2 C2 C8A CONECT C2 3 N1 N3 NA2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A NA4 CONECT C5 4 C6 C4A H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 C13 H7 CONECT C8 4 C7 C8A H8 H8A CONECT C13 4 C7 H13 H13A H13B CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT NA2 3 C2 HNA2 HNAA CONECT NA4 3 C4 HNA4 HNAB CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HNA4 1 NA4 CONECT HNAB 1 NA4 END HET 7ME 27 HETNAM 7ME (7S)-7-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine FORMUL 7ME C9 H14 N4 RESIDUE 7MG 43 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 4 N9 N7 H81 H82 CONECT N7 3 C8 C5 CM7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CM7 4 N7 HM71 HM72 HM73 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 END HET 7MG 43 HETNAM 7MG 7N-METHYL-8-HYDROGUANOSINE-5'-MONOPHOSPHATE FORMUL 7MG C11 H18 N5 O8 P1 RESIDUE 7MH 19 CONECT C7 4 C5 H1 H2 H3 CONECT C5 3 C7 C4 N1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C6 C2 CONECT C6 4 C3 H5 H6 H7 CONECT C2 3 C3 C1 H8 CONECT C1 3 C2 S1 N1 CONECT S1 1 C1 CONECT N1 3 C5 C1 O1 CONECT O1 2 N1 H9 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C2 CONECT H9 1 O1 END HET 7MH 19 HETNAM 7MH 1-hydroxy-4,6-dimethylpyridine-2(1H)-thione FORMUL 7MH C7 H9 N1 O1 S1 RESIDUE 7MN 53 CONECT C 3 O CA OXT CONECT N 3 CA C4A H CONECT O 1 C CONECT P 4 O1P O2P O3P O4P CONECT N1 3 C2 C6 H19 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H20 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT CA 3 C N CB CONECT CB 4 CA NE1 HB HBA CONECT CG 4 CD1 CD2 HG H21 CONECT O1P 2 P HO1P CONECT C2A 4 C2 H2A H2AA H22 CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT C4A 3 N C4 H4A CONECT O4P 2 P C5A CONECT C5A 4 C5 O4P H5A H5AA CONECT CD1 4 CG NE1 HD1 H23 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CB CD1 CE2 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT H6 1 C6 CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HO1P 1 O1P CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT HO3P 1 O3P CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HH2 1 CH2 CONECT HXT 1 OXT CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT H 1 N CONECT H19 1 N1 CONECT H20 1 O3 CONECT H21 1 CG CONECT H22 1 C2A CONECT H23 1 CD1 END HET 7MN 53 HETNAM 7MN (Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethy HETNAM 2 7MN lidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyri HETNAM 3 7MN din-4(1H)-ylidene}methanaminium FORMUL 7MN C19 H23 N3 O7 P1 1+ RESIDUE 7MP 51 CONECT OAK 1 CAH CONECT CAH 3 OAK NAG NAI CONECT NAG 3 CAH CAT C4 CONECT CAT 4 NAG HAT1 HAT2 HAT3 CONECT C4 3 NAG N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAS N1 CONECT NAS 3 C2 HAS1 HAS2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 CAJ CONECT CAJ 3 C5 NAI HAJ CONECT NAI 3 CAH CAJ CAL CONECT CAL 3 NAI CAQ CAM CONECT CAQ 3 CAL CAR CAP CONECT CAR 4 CAQ HAR1 HAR2 HAR3 CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAO CAM NAU CONECT NAU 3 CAN CAV HNAU CONECT CAV 3 NAU OAW CAX CONECT OAW 1 CAV CONECT CAX 3 CAV CBC CAY CONECT CBC 3 CAX CBB HBC CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB HBA CONECT CBB 3 CBC CBA CBD CONECT CBD 4 CBB FBE FBF FBG CONECT FBE 1 CBD CONECT FBF 1 CBD CONECT FBG 1 CBD CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAS1 1 NAS CONECT HAS2 1 NAS CONECT H6 1 C6 CONECT HAJ 1 CAJ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HNAU 1 NAU CONECT HBC 1 CBC CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA END HET 7MP 51 HETNAM 7MP 7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BEN HETNAM 2 7MP ZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRI HETNAM 3 7MP MIDIN-1-IUM FORMUL 7MP C22 H18 F3 N6 O2 1+ RESIDUE 7MQ 112 CONECT C1 3 O1 C2 C10 CONECT O1 1 C1 CONECT C2 3 C1 C3 C11 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT C3 3 C2 C3M C4 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C2 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 H451 H452 H453 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET 7MQ 112 HETNAM 7MQ MENAQUINONE-7 (ALTERED) FORMUL 7MQ C46 H64 O2 RESIDUE 7MR 42 CONECT CAI 3 CAH CAT HAI CONECT CAH 3 CAI CAG HAH CONECT CAG 3 CAH CAR HAG CONECT CAR 3 CAG CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAI CAS OAU CONECT OAU 2 CAT CAV CONECT CAV 3 OAU CAJ CAW CONECT CAJ 3 CAV CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CAL HAX CONECT CAL 3 CAK CAX SAM CONECT SAM 4 CAL OAY OAC CAN CONECT OAY 1 SAM CONECT OAC 1 SAM CONECT CAN 4 SAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP NAZ CAE CONECT CAP 4 CAO FBA FAF FAQ CONECT FBA 1 CAP CONECT FAF 1 CAP CONECT FAQ 1 CAP CONECT NAZ 3 CAO HAZ1 HAZ2 CONECT CAE 3 CAO OAB NAD CONECT OAB 1 CAE CONECT NAD 3 CAE OAA HNAD CONECT OAA 2 NAD HOAA CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAZ1 1 NAZ CONECT HAZ2 1 NAZ CONECT HNAD 1 NAD CONECT HOAA 1 OAA END HET 7MR 42 HETNAM 7MR (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPH HETNAM 2 7MR ENYL)SULFONYL]METHYL}PROPANAMIDE FORMUL 7MR C16 H15 F3 N2 O5 S1 RESIDUE 7NA 29 CONECT C1A 4 O1J H1A H1AA H1AB CONECT C1B 4 C1L H1B H1BA H1BB CONECT O1C 2 C1K HO1C CONECT O1D 1 C1K CONECT O1E 2 C1N HO1E CONECT C1F 3 C1G C1N H1F CONECT C1G 3 C1F C1P H1G CONECT C1H 3 C1L C1M H1H CONECT C1I 3 C1M C1Q H1I CONECT O1J 2 C1A C1M CONECT C1K 3 O1C O1D C1O CONECT C1L 3 C1B C1H C1P CONECT C1M 3 C1H C1I O1J CONECT C1N 3 O1E C1F C1O CONECT C1O 3 C1K C1N C1Q CONECT C1P 3 C1G C1L C1Q CONECT C1Q 3 C1I C1O C1P CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT HO1C 1 O1C CONECT HO1E 1 O1E CONECT H1F 1 C1F CONECT H1G 1 C1G CONECT H1H 1 C1H CONECT H1I 1 C1I END HET 7NA 29 HETSYN 7NA 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylic ac HETSYN 2 7NA id HETNAM 7NA 2-hydroxy-7-methoxy-5-methyl naphthoic acid FORMUL 7NA C13 H12 O4 RESIDUE 7NH 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 N1 C5 H6 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' H6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B C51 CONECT C6B 3 C1B C5B H6B CONECT C51 4 C5B N52 H511 H512 CONECT N52 3 C51 C53 H52 CONECT C53 3 N52 O53 N54 CONECT O53 1 C53 CONECT N54 3 C53 H541 H542 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HN4 1 CN4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H6' 1 O6' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H6B 1 C6B CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 N52 CONECT H541 1 N54 CONECT H542 1 N54 END HET 7NH 45 HETNAM 7NH [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL HETNAM 2 7NH -3-YLMETHYL]-UREA FORMUL 7NH C21 H18 N4 O2 RESIDUE 7NI 17 CONECT N1 3 N2 C8 H11 CONECT N2 2 N1 C3 CONECT C3 3 N2 C9 H31 CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 N10 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT N10 3 C7 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT H11 1 N1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 END HET 7NI 17 HETNAM 7NI 7-NITROINDAZOLE FORMUL 7NI C7 H5 N3 O2 RESIDUE 7NP 28 CONECT OAM 1 CAJ CONECT CAJ 3 OAM CAB CAI CONECT CAB 3 CAJ CAC CAA CONECT CAI 4 CAJ CAN CAH H1 CONECT CAN 4 CAI H2 H3 H4 CONECT CAH 4 CAI CAG H5 H6 CONECT CAG 4 CAH CAC H7 H8 CONECT CAC 3 CAB CAG CAD CONECT CAD 3 CAC CAE H9 CONECT CAE 3 CAD CAF H10 CONECT CAF 3 CAE CAA OAK CONECT CAA 3 CAB CAF H11 CONECT OAK 2 CAF CAL CONECT CAL 4 OAK H12 H13 H14 CONECT H1 1 CAI CONECT H2 1 CAN CONECT H3 1 CAN CONECT H4 1 CAN CONECT H5 1 CAH CONECT H6 1 CAH CONECT H7 1 CAG CONECT H8 1 CAG CONECT H9 1 CAD CONECT H10 1 CAE CONECT H11 1 CAA CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAL END HET 7NP 28 HETSYN 7NP Bound form of 7-METHOXY-2-(PIPERIDIN-1-YLMETHYL)-3,4-DI HETSYN 2 7NP HYDRONAPHTHALEN-1(2H)-ONE HYDROCHLORDIDE HETNAM 7NP (2S)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2H)-one FORMUL 7NP C12 H14 O2 RESIDUE 7NV 59 CONECT C15 3 C16 C3 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C23 3 C24 C22 H23 CONECT C6 4 C7 C5 H61C H62C CONECT C24 3 C23 C25 H24 CONECT C7 4 C6 H71C H72C H73C CONECT C9 4 N26 H91C H92C H93C CONECT C13 4 C18 C2 N25 H13 CONECT C30 3 C22 C29 C31 CONECT C5 4 C6 C4 H51C H52C CONECT C18 3 C17 C13 C19 CONECT C22 3 C23 C30 C21 CONECT C25 3 C24 C29 O26 CONECT C29 3 C30 C25 O28 CONECT C2 3 C13 N3 O1 CONECT C31 3 C30 O33 O32 CONECT C27 4 O26 O28 H271 H272 CONECT C12 3 O11 N25 N26 CONECT C4 4 C5 N3 H41C H42C CONECT C19 3 C18 C3 H19 CONECT C21 4 C22 N26 H211 H212 CONECT N3 3 C2 C4 HA CONECT O33 1 C31 CONECT O1 1 C2 CONECT O32 2 C31 H32 CONECT O26 2 C25 C27 CONECT O28 2 C29 C27 CONECT O11 1 C12 CONECT C3 3 C15 C19 H3 CONECT N25 3 C13 C12 H25 CONECT N26 3 C9 C12 C21 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H3 1 C3 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H13 1 C13 CONECT H25 1 N25 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HA 1 N3 CONECT H32 1 O32 CONECT H271 1 C27 CONECT H272 1 C27 END HET 7NV 59 HETNAM 7NV 5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl HETNAM 2 7NV ]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carb HETNAM 3 7NV oxylic acid FORMUL 7NV C23 H27 N3 O6 RESIDUE 7P0 64 CONECT C20 3 O22 C21 N19 CONECT O22 1 C20 CONECT C21 3 C20 C23 C25 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C27 H24 CONECT C27 3 C24 C26 N28 CONECT C26 3 C27 C25 C31 CONECT C25 3 C21 C26 H25 CONECT C31 3 C26 C30 O40 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 O32 N28 CONECT O32 1 C29 CONECT N28 3 C27 C29 H28 CONECT O40 2 C31 H40 CONECT N19 3 C20 C17 H19 CONECT C17 4 N19 C16 C18 H17 CONECT C16 3 C17 O39 N15 CONECT O39 1 C16 CONECT C18 4 C17 C33 H181 H182 CONECT C33 3 C18 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C38 3 C33 C37 H38 CONECT C35 3 C34 C36 H35 CONECT C37 3 C38 C36 H37 CONECT C36 3 C35 C37 H36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 N8 CONECT CL7 1 C3 CONECT N8 3 C6 C9 N12 CONECT C9 3 N8 N10 H9 CONECT N10 2 C9 N11 CONECT N11 2 N10 N12 CONECT N12 2 N8 N11 CONECT C13 4 C5 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C16 C14 H15 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H28 1 N28 CONECT H30 1 C30 CONECT H40 1 O40 CONECT H19 1 N19 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 END HET 7P0 64 HETNAM 7P0 N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl HETNAM 2 7P0 ]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline- HETNAM 3 7P0 6-carboxamide FORMUL 7P0 C28 H24 Cl1 N7 O4 RESIDUE 7P9 65 CONECT O1 2 P1 H1 CONECT O2 2 P1 H2 CONECT P1 4 O1 O2 O3 O4 CONECT O3 1 P1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H11C H12C CONECT C2 4 C1 C3 O7 HA CONECT C3 4 C2 O5 H31C H32C CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 H101 H102 H103 CONECT O7 2 C2 C12 CONECT C12 3 O7 O8 C13 CONECT O8 1 C12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C11 4 C19 H111 H112 H113 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C11 C18 H191 H192 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HA 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 END HET 7P9 65 HETNAM 7P9 [(2R)-2-heptanoyloxy-3-phosphonooxy-propyl] nonanoate FORMUL 7P9 C19 H37 O8 P1 RESIDUE 7PA 21 CONECT O1 1 P2 CONECT O2 2 P2 HO2 CONECT C1 4 C2 P1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT P1 4 C1 O3 O4 O6 CONECT C3 4 C2 P2 H31 H32 CONECT P2 4 O1 O2 C3 O5 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT O5 2 P2 HO5 CONECT O6 2 P1 HO6 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET 7PA 21 HETNAM 7PA PROPANE-1,3-DIYLBIS(PHOSPHONIC ACID) FORMUL 7PA C3 H10 O6 P2 RESIDUE 7PC 38 CONECT CL2 1 C15 CONECT C15 3 CL2 C16 C14 CONECT C16 3 C15 C17 H16 CONECT C14 3 C15 C19 O13 CONECT C19 3 C14 C22 H19 CONECT C22 3 C19 C17 H22 CONECT C17 3 C16 C22 C29 CONECT C29 4 C17 N30 H291 H292 CONECT N30 3 C29 H301 H302 CONECT O13 2 C14 C2 CONECT C2 3 O13 C1 C3 CONECT C1 3 C2 O22 C6 CONECT O22 2 C1 HO22 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 C7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C7 3 C5 N23 C27 CONECT N23 2 C7 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C7 C26 H27 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT HO22 1 O22 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 7PC 38 HETNAM 7PC 2-[4-(AMINOMETHYL)-2-CHLOROPHENOXY]-5-PYRIDIN-2-YLPHENO HETNAM 2 7PC L FORMUL 7PC C18 H15 Cl1 N2 O2 RESIDUE 7PE 51 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 O19 H201 H202 CONECT O19 2 C20 C18 CONECT C18 4 O19 C17 H181 H182 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 H151 H152 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H121 H122 CONECT C11 4 C12 O10 H111 H112 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 H91 H92 CONECT C8 4 C9 O7 H81 H82 CONECT O7 2 C8 C6 CONECT C6 4 O7 C5 H61 H62 CONECT C5 4 C6 O4 H51 H52 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 HO1 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 END HET 7PE 51 HETSYN 7PE POLYETHYLENE GLYCOL FRAGMENT HETNAM 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHO HETNAM 2 7PE XY)ETHANOL FORMUL 7PE C14 H30 O7 RESIDUE 7PG 62 CONECT OXT 2 C1 HOXT CONECT C1 4 OXT C2 H11 H12 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H31 H32 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C5 CONECT C5 4 O2 C6 H51 H52 CONECT C6 4 C5 O3 H61 H62 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H71 H72 CONECT C8 4 C7 O4 H81 H82 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H91 H92 CONECT C10 4 C9 O5 H101 H102 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H111 H112 CONECT C12 4 C11 O6 H121 H122 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 H131 H132 CONECT C14 4 C13 O7 H141 H142 CONECT O7 2 C14 C15 CONECT C15 4 O7 C16 H151 H152 CONECT C16 4 C15 O8 H161 H162 CONECT O8 2 C16 C17 CONECT C17 4 O8 H171 H172 H173 CONECT HOXT 1 OXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 7PG 62 HETNAM 7PG 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL FORMUL 7PG C17 H36 O9 RESIDUE 7PH 95 CONECT P 4 O12 O13 O14 O11 CONECT O12 2 P HO12 CONECT O13 2 P HO13 CONECT O14 1 P CONECT O11 2 P C1 CONECT C1 4 O11 C2 H1 H1A CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H3 H3A CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C3A H39 H39A CONECT C3A 4 C39 C3B H3AA H3AB CONECT C3B 4 C3A C3C H3B H3BA CONECT C3C 4 C3B H3C H3CA H3CB CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C2A H29 H29A CONECT C2A 4 C29 C2B H2A H2AA CONECT C2B 4 C2A C2C H2B H2BA CONECT C2C 4 C2B C2D H2C H2CA CONECT C2D 4 C2C C2E H2D H2DA CONECT C2E 4 C2D H2E H2EA H2EB CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H3AA 1 C3A CONECT H3AB 1 C3A CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H3CB 1 C3C CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H2E 1 C2E CONECT H2EA 1 C2E CONECT H2EB 1 C2E END HET 7PH 95 HETSYN 7PH PHOSPHATIDIC ACID HETNAM 7PH (1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl te HETNAM 2 7PH tradecanoate FORMUL 7PH C29 H57 O8 P1 RESIDUE 7PP 53 CONECT CL 1 C1 CONECT C1 3 CL N5 C2 CONECT N5 2 C1 C21 CONECT C21 3 N5 N4 N3 CONECT N4 3 C21 HN4 HN4A CONECT N3 2 C21 C20 CONECT C20 3 N3 C2 N1 CONECT C2 3 C1 C20 C3 CONECT N1 3 C20 C11 C10 CONECT C11 4 N1 C12 H11 H11A CONECT C12 3 C11 C18 N2 CONECT C18 3 C12 C19 C16 CONECT C19 4 C18 H19 H19A H19B CONECT C16 3 C18 O2 C14 CONECT O2 2 C16 C17 CONECT C17 4 O2 H17 H17A H17B CONECT C14 3 C16 C15 C13 CONECT C15 4 C14 H15 H15A H15B CONECT C13 3 C14 N2 H13 CONECT N2 2 C12 C13 CONECT C10 3 N1 C3 H10 CONECT C3 3 C2 C10 C4 CONECT C4 2 C3 C5 CONECT C5 2 C4 C6 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C9 C8 O1 CONECT C9 4 C7 H9 H9A H9B CONECT C8 4 C7 H8 H8A H8B CONECT O1 2 C7 HO1 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO1 1 O1 END HET 7PP 53 HETSYN 7PP EC44 HETNAM 7PP 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2 HETNAM 2 7PP -yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpe HETNAM 3 7PP nt-4-yn-2-ol FORMUL 7PP C21 H24 Cl1 N5 O2 RESIDUE 7PQ 56 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C19 C23 CONECT C8 3 C3 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H5 CONECT C11 4 N10 C12 H6 H7 CONECT C12 4 C11 N13 H8 H9 CONECT N13 3 C12 C14 C18 CONECT C14 4 N13 C15 H11 H12 CONECT C15 4 C14 O16 H13 H14 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H15 H16 CONECT C18 4 N13 C17 H17 H18 CONECT C19 3 C7 C20 C24 CONECT C20 3 C19 C21 C27 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C7 C22 C28 CONECT C24 3 C19 C25 H21 CONECT C25 3 C24 C26 H22 CONECT C26 3 C25 C27 H23 CONECT C27 3 C20 C26 H24 CONECT C28 4 C23 N29 H25 H26 CONECT N29 3 C28 H27 H28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N10 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 N29 CONECT H28 1 N29 END HET 7PQ 56 HETNAM 7PQ 4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl HETNAM 2 7PQ )ethyl]benzamide FORMUL 7PQ C24 H27 N3 O2 RESIDUE 7PY 47 CONECT CAX 4 OAW HAX1 HAX2 HAX3 CONECT OAW 2 CAX CAS CONECT CAS 3 OAW CAR CAT CONECT CAR 3 CAS CAF HAR CONECT CAT 3 CAS OAY CAU CONECT OAY 2 CAT CAZ CONECT CAZ 4 OAY HAZ1 HAZ2 HAZ3 CONECT CAU 3 CAT OBA CAV CONECT OBA 2 CAU CBB CONECT CBB 4 OBA HBB1 HBB2 HBB3 CONECT CAV 3 CAU CAF HAV CONECT CAF 3 CAR CAV NAE CONECT NAE 3 CAF CAD HAE CONECT CAD 3 NAE NAG NAC CONECT NAG 2 CAD CAH CONECT CAH 3 NAG CAA NAI CONECT NAC 2 CAD CAB CONECT CAB 3 NAC CAA HAB CONECT CAA 3 CAH CAB CAL CONECT CAL 3 CAA CAK HAL CONECT CAK 3 CAL NAI HAK CONECT NAI 3 CAH CAK CAJ CONECT CAJ 3 NAI CAM NAQ CONECT CAM 3 CAJ CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO NAQ HAP CONECT NAQ 2 CAJ CAP CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAR 1 CAR CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HAV 1 CAV CONECT HAE 1 NAE CONECT HAB 1 CAB CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP END HET 7PY 47 HETNAM 7PY 7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2, HETNAM 2 7PY 3-D]PYRIMIDIN-2-AMINE FORMUL 7PY C20 H19 N5 O3 RESIDUE 7R9 74 CONECT C36 3 C35 C32 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 CL S33 CONECT CL 1 C34 CONECT S33 2 C34 C32 CONECT C32 3 C36 S33 C31 CONECT C31 3 C32 O42 N30 CONECT O42 1 C31 CONECT N30 3 C31 C22 H30 CONECT C22 4 N30 C19 H221 H222 CONECT C19 4 C22 C20 N18 H19 CONECT C20 3 C19 O41 N21 CONECT O41 1 C20 CONECT N21 3 C20 C23 C26 CONECT C23 4 N21 C24 H231 H232 CONECT C26 4 N21 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C23 C25 N27 H24 CONECT N27 3 C24 C29 C28 CONECT C29 4 N27 H291 H292 H293 CONECT C28 4 N27 H281 H282 H283 CONECT N18 3 C19 S17 H18 CONECT S17 4 N18 O38 O39 C9 CONECT O38 1 S17 CONECT O39 1 S17 CONECT C9 3 S17 C8 C10 CONECT C8 3 C9 O13 C7 CONECT O13 2 C8 C14 CONECT C14 4 O13 F16 F15 H14 CONECT F16 1 C14 CONECT F15 1 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 N3 CONECT N3 3 C7 C2 C4 CONECT C2 4 N3 C1 H21C H22C CONECT C1 4 C2 C6 H11C H12C CONECT C6 4 C1 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 3 N3 C5 O40 CONECT O40 1 C4 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H30 1 N30 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H19 1 C19 CONECT H18 1 N18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 END HET 7R9 74 HETNAM 7R9 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-difluoro HETNAM 2 7R9 methoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]- HETNAM 3 7R9 3-((S)-3-dimethylamino-pyrrolidin-1-yl)-3-oxo-propyl]-a HETNAM 4 7R9 mide FORMUL 7R9 C26 H32 Cl1 F2 N5 O6 S2 RESIDUE 7RA 37 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 N10 CONECT N3 2 C4 C2 CONECT N9 2 C4 C8 CONECT C8 3 N9 N7 H8 CONECT N7 3 C5 C8 C1' CONECT N10 3 C2 H101 H102 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N7 O4' C2' H1' CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 N10 CONECT H102 1 N10 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' END HET 7RA 37 HETNAM 7RA 7-ALPHA-D-RIBOFURANOSYL-2-AMINOPURINE-5'-PHOSPHATE FORMUL 7RA C10 H14 N5 O7 P1 RESIDUE 7RD 39 CONECT N2 1 N1 CONECT N1 2 N2 N CONECT N 2 N1 C12 CONECT C12 4 N C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91C H92C CONECT C8 3 C9 C7 C13 CONECT C7 3 C8 O S CONECT O 1 C7 CONECT S 2 C7 C5 CONECT C13 3 C8 O1 C5 CONECT O1 2 C13 H1 CONECT C5 4 S C13 C6 C4 CONECT C6 4 C5 H61C H62C H63C CONECT C4 3 C5 C2 H4 CONECT C2 3 C4 C3 C1 CONECT C3 4 C2 H31C H32C H33C CONECT C1 3 C2 C HA CONECT C 3 C1 HC1 HC2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H1 1 O1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H4 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT HA 1 C1 CONECT HC1 1 C CONECT HC2 1 C END HET 7RD 39 HETNAM 7RD (R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBU HETNAM 2 7RD TA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE FORMUL 7RD C14 H19 N3 O2 S1 RESIDUE 7RG 54 CONECT N1 3 N2 C10 C23 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 O6 N7 CONECT O6 1 C5 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 C11 CONECT N9 2 C8 C10 CONECT C10 3 N1 C4 N9 CONECT C11 4 C8 C12 C15 H11 CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 C14 C16 CONECT C14 4 N13 C15 H14 H14A CONECT C15 4 C11 C14 C29 H15 CONECT C16 4 N13 C17 H16 H16A CONECT C17 3 C16 N18 N22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 H21 CONECT N22 2 C17 C21 CONECT C23 4 N1 C24 C28 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H27 H27A CONECT C28 4 C23 C27 H28 H28A CONECT C29 4 C15 H29 H29A H29B CONECT H3 1 C3 CONECT HN7 1 N7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 7RG 54 HETNAM 7RG 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin- HETNAM 2 7RG 3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyraz HETNAM 3 7RG olo[3,4-d]pyrimidin-4-one FORMUL 7RG C20 H25 N7 O2 RESIDUE 7RO 62 CONECT O2 1 C20 CONECT C20 3 O2 O1 N5 CONECT O1 2 C20 C21 CONECT C21 4 O1 C24 C23 C22 CONECT C24 4 C21 H241 H242 H243 CONECT C23 4 C21 H231 H232 H233 CONECT C22 4 C21 H221 H222 H223 CONECT N5 3 C20 C4 C19 CONECT C4 3 N5 C3 C5 CONECT C3 3 C4 C1 C2 CONECT C1 3 C3 N1 H1 CONECT N1 2 C1 N CONECT C2 3 C3 N H2 CONECT N 3 N1 C2 C CONECT C 4 N HC1 HC2 HC3 CONECT C19 3 N5 C6 C18 CONECT C6 3 C19 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C18 3 C19 C8 H18 CONECT C8 3 C18 N2 N3 CONECT N2 2 C8 C7 CONECT C7 3 C6 N2 H7 CONECT N3 3 C8 C9 H3 CONECT C9 3 N3 C17 C10 CONECT C17 3 C9 C16 H17 CONECT C16 3 C17 C12 H16 CONECT C12 3 C16 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 CL CONECT CL 1 C10 CONECT C13 3 C12 O N4 CONECT O 1 C13 CONECT N4 3 C13 C15 C14 CONECT C15 4 N4 H151 H152 H153 CONECT C14 4 N4 H141 H142 H143 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H18 1 C18 CONECT H7 1 C7 CONECT H3 1 N3 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET 7RO 62 HETNAM 7RO tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)ami HETNAM 2 7RO no)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyrid HETNAM 3 7RO ine-1-carboxylate FORMUL 7RO C25 H27 Cl1 N6 O3 RESIDUE 7RP 35 CONECT C8 3 N9 N7 H8 CONECT N9 2 C8 C4 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 3 C8 C5 C1' CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 H6 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N7 O4' C2' H1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6 1 C6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' END HET 7RP 35 HETNAM 7RP 7-ALPHA-D-RIBOFURANOSYL-PURINE-5'-PHOSPHATE FORMUL 7RP C10 H13 N4 O7 P1 RESIDUE 7S7 56 CONECT N22 3 C22 H221 H222 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H271 H272 H273 CONECT C25 3 C24 C26 H25 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C20 CONECT C20 4 C26 C17 H201 H202 CONECT C17 4 C20 C18 C16 H17 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 H191 H192 CONECT C16 3 C17 N11 C15 CONECT N11 2 C16 C12 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 N11 C13 C09 CONECT C09 4 C12 C08 H091 H092 CONECT C08 4 C09 C06 H081 H082 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H021 H022 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H05 CONECT C07 4 C04 H071 H072 H073 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H25 1 C25 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H05 1 C05 CONECT H021 1 N02 CONECT H022 1 N02 CONECT H03 1 C03 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H073 1 C07 END HET 7S7 56 HETNAM 7S7 6-(3-amino-2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl) HETNAM 2 7S7 pyridin-2-yl)propyl)-4-methylpyridin-2-amine FORMUL 7S7 C22 H28 N6 RESIDUE 7SB 30 CONECT CL 1 CAO CONECT CAB 3 CAC CAD HAB CONECT CAC 3 CAB OAN HAC CONECT CAD 3 CAB CAR HAD CONECT CAE 3 CAG CAO HAE CONECT CAF 3 CAH CAO HAF CONECT CAG 3 CAE CAP HAG CONECT CAH 3 CAF CAP HAH CONECT CAI 4 NAL CAP HAI HAIA CONECT NAJ 3 NAM CAQ HNAJ CONECT NAK 2 CAQ CAS CONECT NAL 3 CAI CAS HNAL CONECT NAM 2 NAJ CAS CONECT OAN 2 CAC CAR CONECT CAO 3 CL CAE CAF CONECT CAP 3 CAG CAH CAI CONECT CAQ 3 NAJ NAK CAR CONECT CAR 3 CAD OAN CAQ CONECT CAS 3 NAK NAL NAM CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAL 1 NAL CONECT HNAJ 1 NAJ END HET 7SB 30 HETNAM 7SB N-(4-chlorobenzyl)-5-(furan-2-yl)-1H-1,2,4-triazol-3-am HETNAM 2 7SB ine FORMUL 7SB C13 H11 Cl1 N4 O1 RESIDUE 7SP 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 N24 H7 CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 N11 HN10 CONECT N11 2 N10 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O23 CONECT C17 3 C16 C18 C22 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT O23 2 C16 HO23 CONECT N24 3 C7 HN24 HN2A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO23 1 O23 CONECT HN24 1 N24 CONECT HN2A 1 N24 END HET 7SP 41 HETNAM 7SP (2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylid HETNAM 2 7SP ene]-2-phenylethanehydrazide FORMUL 7SP C19 H17 N3 O2 RESIDUE 7T9 42 CONECT C12 3 C11 C13 H12 CONECT C18 3 C19 C17 H18 CONECT C11 3 C12 C10 H11 CONECT C19 3 C18 C20 H19 CONECT C14 3 C13 C15 H14 CONECT C23 3 C17 N22 H23 CONECT C13 3 C12 C14 C17 CONECT C17 3 C18 C23 C13 CONECT C10 3 C11 C15 C9 CONECT C15 3 C14 C10 C16 CONECT C20 3 C19 N22 F21 CONECT C9 4 C10 C8 H91C H92C CONECT C16 4 C15 C8 H161 H162 CONECT C8 4 C9 C16 N7 H8 CONECT C1 4 C2 H11C H12C H13C CONECT C3 4 C2 H31C H32C H33C CONECT C2 4 C1 C3 S4 H2 CONECT N22 2 C23 C20 CONECT N7 3 C8 S4 H7 CONECT O5 1 S4 CONECT O6 1 S4 CONECT F21 1 C20 CONECT S4 4 C2 N7 O5 O6 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H8 1 C8 CONECT H7 1 N7 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 END HET 7T9 42 HETNAM 7T9 N-[(2S)-5-(6-FLUORO-3-PYRIDINYL)-2,3-DIHYDRO-1H-INDEN-2 HETNAM 2 7T9 -YL]-2-PROPANESULFONAMIDE FORMUL 7T9 C17 H19 F1 N2 O2 S1 RESIDUE 7TJ 62 CONECT C5 4 C2 H51C H52C H53C CONECT C2 3 C5 C1 C3 CONECT C1 3 C2 N2 H1 CONECT N2 2 C1 C4 CONECT C4 3 N2 CL N1 CONECT CL 1 C4 CONECT N1 2 C4 C3 CONECT C3 3 C2 N1 C6 CONECT C6 3 C3 C11 C7 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 N3 CONECT N3 3 C9 C12 C13 CONECT C12 3 N3 O1 C14 CONECT O1 1 C12 CONECT C14 3 C12 C22 C26 CONECT C22 3 C14 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 O2 C25 CONECT O2 2 C24 H2 CONECT C25 3 C24 C26 H25 CONECT C26 3 C14 C25 O3 CONECT O3 2 C26 H3 CONECT C13 4 N3 C15 H131 H132 CONECT C15 3 C13 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 C21 CONECT C21 4 C18 N4 H211 H212 CONECT N4 3 C21 C27 H4 CONECT C27 3 N4 O4 C28 CONECT O4 1 C27 CONECT C28 4 C27 F1 F2 F3 CONECT F1 1 C28 CONECT F2 1 C28 CONECT F3 1 C28 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H2 1 O2 CONECT H25 1 C25 CONECT H3 1 O3 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H4 1 N4 END HET 7TJ 62 HETNAM 7TJ N-[4-(2-CHLORO-5-METHYLPYRIMIDIN-4-YL)PHENYL]-2,4-DIHYD HETNAM 2 7TJ ROXY-N-(4-{[(TRIFLUOROACETYL)AMINO]METHYL}BENZYL)BENZAM HETNAM 3 7TJ IDE FORMUL 7TJ C28 H22 Cl1 F3 N4 O4 RESIDUE 7TM 90 CONECT CAA 4 CAV H1 H2 H3 CONECT CAV 4 CAA CAW H4 H5 CONECT CAW 4 CAV CAX H6 H7 CONECT CAX 4 CAW CAY H8 H9 CONECT CAY 4 CAX CAZ H10 H11 CONECT CAZ 4 CAY NBF H12 H13 CONECT NBF 3 CAZ CBI H14 CONECT CBI 3 NBF OAE OBH CONECT OAE 1 CBI CONECT OBH 2 CBI CBM CONECT CBM 3 OBH CAM CAL CONECT CAM 3 CBM CAK H15 CONECT CAK 3 CAM CBK H16 CONECT CAL 3 CBM CAJ H17 CONECT CAJ 3 CAL CBK H18 CONECT CBK 3 CAK CAJ CBA CONECT CBA 4 CBK CBR H19 H20 CONECT CBR 4 CBA CBD NBT H21 CONECT CBD 4 CBR NBS H22 H23 CONECT NBS 3 CBD CBC CBQ CONECT CBC 4 NBS CBP H24 H25 CONECT CBP 3 CBC CAS NBU CONECT CAS 3 CBP NBE H26 CONECT NBE 2 CAS CAT CONECT CAT 3 NBE NBU H27 CONECT NBU 3 CBP CAT CAC CONECT CAC 4 NBU H28 H29 H30 CONECT CBQ 3 NBS CAR CBN CONECT CAR 3 CBQ CAI H31 CONECT CAI 3 CAR CBJ H32 CONECT CBJ 3 CAI CAH CAU CONECT CAH 2 CBJ NAD CONECT NAD 1 CAH CONECT CAU 3 CBJ CBN H33 CONECT CBN 3 CBQ CAU CBB CONECT CBB 4 CBN NBT H34 H35 CONECT NBT 3 CBR CBB SBV CONECT SBV 4 NBT OAF OAG CBO CONECT OAF 1 SBV CONECT OAG 1 SBV CONECT CBO 3 SBV CAP CAQ CONECT CAP 3 CBO CAN H36 CONECT CAN 3 CAP CBL H37 CONECT CBL 3 CAN OBG CAO CONECT OBG 2 CBL CAB CONECT CAB 4 OBG H38 H39 H40 CONECT CAO 3 CBL CAQ H41 CONECT CAQ 3 CBO CAO H42 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAV CONECT H5 1 CAV CONECT H6 1 CAW CONECT H7 1 CAW CONECT H8 1 CAX CONECT H9 1 CAX CONECT H10 1 CAY CONECT H11 1 CAY CONECT H12 1 CAZ CONECT H13 1 CAZ CONECT H14 1 NBF CONECT H15 1 CAM CONECT H16 1 CAK CONECT H17 1 CAL CONECT H18 1 CAJ CONECT H19 1 CBA CONECT H20 1 CBA CONECT H21 1 CBR CONECT H22 1 CBD CONECT H23 1 CBD CONECT H24 1 CBC CONECT H25 1 CBC CONECT H26 1 CAS CONECT H27 1 CAT CONECT H28 1 CAC CONECT H29 1 CAC CONECT H30 1 CAC CONECT H31 1 CAR CONECT H32 1 CAI CONECT H33 1 CAU CONECT H34 1 CBB CONECT H35 1 CBB CONECT H36 1 CAP CONECT H37 1 CAN CONECT H38 1 CAB CONECT H39 1 CAB CONECT H40 1 CAB CONECT H41 1 CAO CONECT H42 1 CAQ END HET 7TM 90 HETNAM 7TM 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-me HETNAM 2 7TM thyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4 HETNAM 3 7TM -benzodiazepin-3-yl}methyl)phenyl hexylcarbamate FORMUL 7TM C36 H42 N6 O5 S1 RESIDUE 7TO 74 CONECT CAA 4 OBD H1 H2 H3 CONECT OBD 2 CAA CBH CONECT CBH 3 OBD CAR CAQ CONECT CAR 3 CBH CAT H4 CONECT CAT 3 CAR CBK H5 CONECT CAQ 3 CBH CAS H6 CONECT CAS 3 CAQ CBK H7 CONECT CBK 3 CAT CAS SBT CONECT SBT 4 CBK OAF OAG NBP CONECT OAF 1 SBT CONECT OAG 1 SBT CONECT NBP 3 SBT CAZ CBN CONECT CAZ 4 NBP CBJ H8 H9 CONECT CBJ 3 CAZ CAX CBM CONECT CAX 3 CBJ CBF H10 CONECT CBF 3 CAX CAK CAL CONECT CAK 2 CBF NAC CONECT NAC 1 CAK CONECT CAL 3 CBF CAU H11 CONECT CAU 3 CAL CBM H12 CONECT CBM 3 CBJ CAU NBO CONECT NBO 3 CBM CBA CBB CONECT CBA 4 NBO CBL H13 H14 CONECT CBL 3 CBA CAV NBQ CONECT CAV 3 CBL NBC H15 CONECT NBC 2 CAV CAW CONECT CAW 3 NBC NBQ H16 CONECT NBQ 3 CBL CAW CAB CONECT CAB 4 NBQ H17 H18 H19 CONECT CBB 4 NBO CBN H20 H21 CONECT CBN 4 NBP CBB CAY H22 CONECT CAY 4 CBN CBG H23 H24 CONECT CBG 3 CAY CAN CAM CONECT CAN 3 CBG CAP H25 CONECT CAP 3 CAN CBI H26 CONECT CAM 3 CBG CAO H27 CONECT CAO 3 CAM CBI H28 CONECT CBI 3 CAP CAO OBE CONECT OBE 2 CBI SBS CONECT SBS 4 OBE OAD OAE CBR CONECT OAD 1 SBS CONECT OAE 1 SBS CONECT CBR 4 SBS FAI FAJ FAH CONECT FAI 1 CBR CONECT FAJ 1 CBR CONECT FAH 1 CBR CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAR CONECT H5 1 CAT CONECT H6 1 CAQ CONECT H7 1 CAS CONECT H8 1 CAZ CONECT H9 1 CAZ CONECT H10 1 CAX CONECT H11 1 CAL CONECT H12 1 CAU CONECT H13 1 CBA CONECT H14 1 CBA CONECT H15 1 CAV CONECT H16 1 CAW CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAB CONECT H20 1 CBB CONECT H21 1 CBB CONECT H22 1 CBN CONECT H23 1 CAY CONECT H24 1 CAY CONECT H25 1 CAN CONECT H26 1 CAP CONECT H27 1 CAM CONECT H28 1 CAO END HET 7TO 74 HETNAM 7TO 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-me HETNAM 2 7TO thyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4 HETNAM 3 7TO -benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfo HETNAM 4 7TO nate FORMUL 7TO C30 H28 F3 N5 O6 S2 RESIDUE 7TP 76 CONECT CAA 4 OBB H1 H2 H3 CONECT OBB 2 CAA CBG CONECT CBG 3 OBB CAN CAM CONECT CAN 3 CBG CAQ H4 CONECT CAQ 3 CAN CBJ H5 CONECT CAM 3 CBG CAP H6 CONECT CAP 3 CAM CBJ H7 CONECT CBJ 3 CAQ CAP SBR CONECT SBR 4 CBJ OAD OAE NBP CONECT OAD 1 SBR CONECT OAE 1 SBR CONECT NBP 3 SBR CAX CBN CONECT CAX 4 NBP CBI H8 H9 CONECT CBI 3 CAX CAV CBM CONECT CAV 3 CBI CBH H10 CONECT CBH 3 CAV CBL CAO CONECT CBL 3 CBH OBC CAR CONECT OBC 2 CBL CBF CONECT CAR 3 CBL CAL H11 CONECT CAL 3 CAR CBF H12 CONECT CBF 3 OBC CAL CAG CONECT CAG 3 CBF OAC H13 CONECT OAC 1 CAG CONECT CAO 3 CBH CAS H16 CONECT CAS 3 CAO CBM H17 CONECT CBM 3 CBI CAS NBO CONECT NBO 3 CBM CAY CAZ CONECT CAY 4 NBO CBK H18 H19 CONECT CBK 3 CAY CAT NBQ CONECT CAT 3 CBK NBA H20 CONECT NBA 2 CAT CAU CONECT CAU 3 NBA NBQ H21 CONECT NBQ 3 CBK CAU CAB CONECT CAB 4 NBQ H22 H23 H24 CONECT CAZ 4 NBO CBN H25 H26 CONECT CBN 4 NBP CAZ CAW H27 CONECT CAW 4 CBN CBE H28 H29 CONECT CBE 3 CAW CAJ CAK CONECT CAJ 3 CBE CAH H30 CONECT CAH 3 CAJ CBD H31 CONECT CBD 3 CAH OAF CAI CONECT OAF 2 CBD H32 CONECT CAI 3 CBD CAK H33 CONECT CAK 3 CBE CAI H34 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAN CONECT H5 1 CAQ CONECT H6 1 CAM CONECT H7 1 CAP CONECT H8 1 CAX CONECT H9 1 CAX CONECT H10 1 CAV CONECT H11 1 CAR CONECT H12 1 CAL CONECT H13 1 CAG CONECT H16 1 CAO CONECT H17 1 CAS CONECT H18 1 CAY CONECT H19 1 CAY CONECT H20 1 CAT CONECT H21 1 CAU CONECT H22 1 CAB CONECT H23 1 CAB CONECT H24 1 CAB CONECT H25 1 CAZ CONECT H26 1 CAZ CONECT H27 1 CBN CONECT H28 1 CAW CONECT H29 1 CAW CONECT H30 1 CAJ CONECT H31 1 CAH CONECT H32 1 OAF CONECT H33 1 CAI CONECT H34 1 CAK END HET 7TP 76 HETNAM 7TP 5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfony HETNAM 2 7TP l]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrah HETNAM 3 7TP ydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde FORMUL 7TP C33 H32 N4 O6 S1 RESIDUE 7TQ 85 CONECT CAA 4 OBG H1 H2 H3 CONECT OBG 2 CAA CBM CONECT CBM 3 OBG CAS CAR CONECT CAS 3 CBM CAU H4 CONECT CAU 3 CAS CBP H5 CONECT CAR 3 CBM CAT H6 CONECT CAT 3 CAR CBP H7 CONECT CBP 3 CAU CAT SBW CONECT SBW 4 CBP OAE OAF NBU CONECT OAE 1 SBW CONECT OAF 1 SBW CONECT NBU 3 SBW CBB CBS CONECT CBB 4 NBU CBO H8 H9 CONECT CBO 3 CBB CAY CBR CONECT CAY 3 CBO CBJ H10 CONECT CBJ 3 CAY CAG CAM CONECT CAG 2 CBJ NAC CONECT NAC 1 CAG CONECT CAM 3 CBJ CAV H11 CONECT CAV 3 CAM CBR H12 CONECT CBR 3 CBO CAV NBT CONECT NBT 3 CBR CBC CBD CONECT CBC 4 NBT CBQ H13 H14 CONECT CBQ 3 CBC CAW NBV CONECT CAW 3 CBQ NBE H15 CONECT NBE 2 CAW CAX CONECT CAX 3 NBE NBV H16 CONECT NBV 3 CBQ CAX CAB CONECT CAB 4 NBV H17 H18 H19 CONECT CBD 4 NBT CBS H20 H21 CONECT CBS 4 NBU CBD CBA H22 CONECT CBA 4 CBS CBL H23 H24 CONECT CBL 3 CBA CAO CAN CONECT CAO 3 CBL CAQ H25 CONECT CAQ 3 CAO CBN H26 CONECT CAN 3 CBL CAP H27 CONECT CAP 3 CAN CBN H28 CONECT CBN 3 CAQ CAP OBH CONECT OBH 2 CBN CBI CONECT CBI 3 OBH OAD NBF CONECT OAD 1 CBI CONECT NBF 3 CBI CAZ H29 CONECT CAZ 4 NBF CBK H30 H31 CONECT CBK 3 CAZ CAK CAL CONECT CAK 3 CBK CAI H32 CONECT CAI 3 CAK CAH H33 CONECT CAH 3 CAI CAJ H34 CONECT CAJ 3 CAH CAL H35 CONECT CAL 3 CBK CAJ H36 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAS CONECT H5 1 CAU CONECT H6 1 CAR CONECT H7 1 CAT CONECT H8 1 CBB CONECT H9 1 CBB CONECT H10 1 CAY CONECT H11 1 CAM CONECT H12 1 CAV CONECT H13 1 CBC CONECT H14 1 CBC CONECT H15 1 CAW CONECT H16 1 CAX CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAB CONECT H20 1 CBD CONECT H21 1 CBD CONECT H22 1 CBS CONECT H23 1 CBA CONECT H24 1 CBA CONECT H25 1 CAO CONECT H26 1 CAQ CONECT H27 1 CAN CONECT H28 1 CAP CONECT H29 1 NBF CONECT H30 1 CAZ CONECT H31 1 CAZ CONECT H32 1 CAK CONECT H33 1 CAI CONECT H34 1 CAH CONECT H35 1 CAJ CONECT H36 1 CAL END HET 7TQ 85 HETNAM 7TQ 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-me HETNAM 2 7TQ thyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4 HETNAM 3 7TQ -benzodiazepin-3-yl}methyl)phenyl benzylcarbamate FORMUL 7TQ C37 H36 N6 O5 S1 RESIDUE 7TR 84 CONECT CAA 4 CAW H1 H2 H3 CONECT CAW 4 CAA NBP H4 H5 CONECT NBP 3 CAW CAX CBF CONECT CAX 4 NBP CAB H6 H7 CONECT CAB 4 CAX H8 H9 H10 CONECT CBF 3 NBP OAF OBE CONECT OAF 1 CBF CONECT OBE 2 CBF CBJ CONECT CBJ 3 OBE CAN CAM CONECT CAN 3 CBJ CAL H11 CONECT CAL 3 CAN CBH H12 CONECT CAM 3 CBJ CAK H13 CONECT CAK 3 CAM CBH H14 CONECT CBH 3 CAL CAK CAY CONECT CAY 4 CBH CBO H15 H16 CONECT CBO 4 CAY CBB NBR H17 CONECT CBB 4 CBO NBQ H18 H19 CONECT NBQ 3 CBB CBA CBN CONECT CBA 4 NBQ CBM H20 H21 CONECT CBM 3 CBA CAT NBS CONECT CAT 3 CBM NBC H22 CONECT NBC 2 CAT CAU CONECT CAU 3 NBC NBS H23 CONECT NBS 3 CBM CAU CAD CONECT CAD 4 NBS H24 H25 H26 CONECT CBN 3 NBQ CAS CBK CONECT CAS 3 CBN CAJ H27 CONECT CAJ 3 CAS CBG H28 CONECT CBG 3 CAJ CAI CAV CONECT CAI 2 CBG NAE CONECT NAE 1 CAI CONECT CAV 3 CBG CBK H29 CONECT CBK 3 CBN CAV CAZ CONECT CAZ 4 CBK NBR H30 H31 CONECT NBR 3 CBO CAZ SBT CONECT SBT 4 NBR OAG OAH CBL CONECT OAG 1 SBT CONECT OAH 1 SBT CONECT CBL 3 SBT CAQ CAR CONECT CAQ 3 CBL CAO H32 CONECT CAO 3 CAQ CBI H33 CONECT CBI 3 CAO OBD CAP CONECT OBD 2 CBI CAC CONECT CAC 4 OBD H34 H35 H36 CONECT CAP 3 CBI CAR H37 CONECT CAR 3 CBL CAP H38 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAW CONECT H5 1 CAW CONECT H6 1 CAX CONECT H7 1 CAX CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAN CONECT H12 1 CAL CONECT H13 1 CAM CONECT H14 1 CAK CONECT H15 1 CAY CONECT H16 1 CAY CONECT H17 1 CBO CONECT H18 1 CBB CONECT H19 1 CBB CONECT H20 1 CBA CONECT H21 1 CBA CONECT H22 1 CAT CONECT H23 1 CAU CONECT H24 1 CAD CONECT H25 1 CAD CONECT H26 1 CAD CONECT H27 1 CAS CONECT H28 1 CAJ CONECT H29 1 CAV CONECT H30 1 CAZ CONECT H31 1 CAZ CONECT H32 1 CAQ CONECT H33 1 CAO CONECT H34 1 CAC CONECT H35 1 CAC CONECT H36 1 CAC CONECT H37 1 CAP CONECT H38 1 CAR END HET 7TR 84 HETNAM 7TR 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-me HETNAM 2 7TR thyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4 HETNAM 3 7TR -benzodiazepin-3-yl}methyl)phenyl diethylcarbamate FORMUL 7TR C34 H38 N6 O5 S1 RESIDUE 7UP 44 CONECT N2 3 C1 H3 H1 CONECT C1 3 N2 N1 C2 CONECT N1 2 C1 H2 CONECT C2 3 C1 C11 C3 CONECT C11 3 C2 C10 H9 CONECT C10 3 C11 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H4 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H7 CONECT C7 3 C8 C6 C12 CONECT C6 3 C5 C7 H6 CONECT C12 2 C7 C13 CONECT C13 2 C12 C14 CONECT C14 3 C13 C22 C15 CONECT C22 3 C14 C21 H19 CONECT C21 3 C22 C17 C20 CONECT C17 3 C21 C16 C18 CONECT C16 3 C17 C15 H11 CONECT C15 3 C14 C16 H10 CONECT C20 4 C21 C19 H18 H17 CONECT C19 4 C20 N3 H16 H15 CONECT N3 3 C19 C18 H14 CONECT C18 4 C17 N3 H12 H13 CONECT H3 1 N2 CONECT H1 1 N2 CONECT H2 1 N1 CONECT H9 1 C11 CONECT H5 1 C4 CONECT H4 1 C3 CONECT H8 1 C9 CONECT H7 1 C8 CONECT H6 1 C6 CONECT H19 1 C22 CONECT H11 1 C16 CONECT H10 1 C15 CONECT H18 1 C20 CONECT H17 1 C20 CONECT H16 1 C19 CONECT H15 1 C19 CONECT H14 1 N3 CONECT H12 1 C18 CONECT H13 1 C18 END HET 7UP 44 HETNAM 7UP 6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalen HETNAM 2 7UP e-2-carboximidamide FORMUL 7UP C22 H19 N3 RESIDUE 7UZ 30 CONECT C1 3 O2 O3 C4 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C4 4 C1 C5 C8 H4 CONECT C5 3 C4 O6 O7 CONECT O6 2 C5 HO6 CONECT O7 1 C5 CONECT C8 4 C4 C10 H8 H8A CONECT C10 4 C8 C13 C17 H10 CONECT C13 4 C10 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C10 C16 H17 H17A CONECT HO2 1 O2 CONECT H4 1 C4 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET 7UZ 30 HETNAM 7UZ 2-(cyclohexylmethyl)propanedioic acid FORMUL 7UZ C10 H16 O4 RESIDUE 7VR 57 CONECT CAA 4 CAL HAA1 HAA2 HAA3 CONECT CAL 4 CAA OAV HAL1 HAL2 CONECT OAV 2 CAL NAT CONECT NAT 2 OAV CAC CONECT CAC 3 NAT CAY HAC CONECT CAY 3 CAC CAI CAH CONECT CAI 3 CAY CAK HAI CONECT CAK 3 CAI CAZ HAK CONECT CAH 3 CAY CAJ HAH CONECT CAJ 3 CAH CAZ HAJ CONECT CAZ 3 CAK CAJ OAW CONECT OAW 2 CAZ CAP CONECT CAP 4 OAW CAN HAP1 HAP2 CONECT CAN 4 CAP CAM HAN1 HAN2 CONECT CAM 4 CAN CAO HAM1 HAM2 CONECT CAO 4 CAM CAQ HAO1 HAO2 CONECT CAQ 4 CAO NBB HAQ1 HAQ2 CONECT NBB 3 CAQ CAX CAR CONECT CAX 3 NBB OAB NBC CONECT OAB 1 CAX CONECT CAR 4 NBB CAS HAR1 HAR2 CONECT CAS 4 CAR NBC HAS1 HAS2 CONECT NBC 3 CAX CAS CBA CONECT CBA 3 NBC CAF CAG CONECT CAF 3 CBA CAD HAF CONECT CAD 3 CAF NAU HAD CONECT NAU 2 CAD CAE CONECT CAE 3 NAU CAG HAE CONECT CAG 3 CBA CAE HAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAC 1 CAC CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAE 1 CAE END HET 7VR 57 HETNAM 7VR 4-((5-(2-oxo-3-(pyridin-4-yl)imidazolidin-1-yl)pentyl)o HETNAM 2 7VR xy)benzaldehyde O-ethyl oxime FORMUL 7VR C22 H28 N4 O3 RESIDUE 7WI 28 CONECT C1 3 C2 N3 C4 CONECT C2 3 C1 C5 H2 CONECT N3 3 C1 C6 H3 CONECT C4 3 C1 C7 H4 CONECT C5 3 C2 C8 CL9 CONECT C6 3 N3 N10 O11 CONECT C7 3 C4 C8 H7 CONECT C8 3 C5 C7 H8 CONECT CL9 1 C5 CONECT N10 3 C6 C12 H10 CONECT O11 1 C6 CONECT C12 4 N10 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 H151 H152 H153 CONECT H2 1 C2 CONECT H3 1 N3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 7WI 28 HETNAM 7WI 1-(3-chlorophenyl)-3-(2-methoxyethyl)urea FORMUL 7WI C10 H13 Cl1 N2 O2 RESIDUE 7X1 60 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C23 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C21 CONECT C6 3 C5 N7 N18 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 C9 C16 CONECT C9 3 C8 O10 C13 CONECT O10 2 C9 C11 CONECT C11 4 O10 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 3 C9 O12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C8 C15 CL1 CONECT CL1 1 C16 CONECT N18 2 C6 C19 CONECT C19 3 N18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 C5 N20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C3 C22 O24 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C33 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N28 C32 H331 H332 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 END HET 7X1 60 HETNAM 7X1 N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperi HETNAM 2 7X1 din-1-ylpropoxy)quinazolin-4-amine FORMUL 7X1 C24 H27 Cl1 N4 O4 RESIDUE 7X2 49 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C28 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C24 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 N8 N23 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N12 N23 CONECT N12 3 C11 C13 H12 CONECT C13 3 N12 C14 C21 CONECT C14 3 C13 O15 C18 CONECT O15 2 C14 C16 CONECT C16 4 O15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 3 C14 O17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 CL1 CONECT CL1 1 C21 CONECT N23 2 C7 C11 CONECT C24 3 C5 C25 H24 CONECT C25 3 C24 O26 C28 CONECT O26 2 C25 C27 CONECT C27 4 O26 H271 H272 H273 CONECT C28 3 C3 C25 O29 CONECT O29 2 C28 C30 CONECT C30 4 O29 H301 H302 H303 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H6 1 N6 CONECT H24 1 C24 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 N12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET 7X2 49 HETNAM 7X2 N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXY HETNAM 2 7X2 PHENYL)PYRIMIDINE-2,4-DIAMINE FORMUL 7X2 C20 H19 Cl1 N4 O5 RESIDUE 7X3 49 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C28 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C27 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 N9 N26 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 H10 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N26 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 C15 C25 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O17 C19 CONECT O17 2 C16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C19 3 C16 O20 C22 CONECT O20 2 C19 C21 CONECT C21 4 O20 H211 H212 H213 CONECT C22 3 C19 O23 C25 CONECT O23 2 C22 C24 CONECT C24 4 O23 H241 H242 H243 CONECT C25 3 C14 C22 H25 CONECT N26 2 C8 C12 CONECT C27 3 C6 C28 H27 CONECT C28 3 C3 C27 CL1 CONECT CL1 1 C28 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 N7 CONECT H27 1 C27 CONECT H10 1 C10 CONECT H13 1 N13 CONECT H15 1 C15 CONECT H25 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET 7X3 49 HETNAM 7X3 N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENY HETNAM 2 7X3 L)-1,3,5-TRIAZINE-2,4-DIAMINE FORMUL 7X3 C19 H20 Cl1 N5 O4 RESIDUE 7X4 42 CONECT C11 3 N12 N27 N10 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 N27 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 C18 C25 CONECT C18 3 C17 O19 C22 CONECT O19 2 C18 C20 CONECT C20 4 O19 O21 H201 H202 CONECT O21 2 C20 C22 CONECT C22 3 C18 O21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C17 C24 CL2 CONECT CL2 1 C25 CONECT N27 2 C11 C15 CONECT N1 3 S2 H1N1 H1N2 CONECT S2 4 N1 O3 O4 C5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C5 3 S2 C6 C28 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C28 CONECT N10 3 C11 C9 H10 CONECT C28 3 C5 C9 H28 CONECT H10 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 N16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H6 1 C6 CONECT H28 1 C28 CONECT H7 1 C7 CONECT H8 1 C8 END HET 7X4 42 HETNAM 7X4 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2 HETNAM 2 7X4 -yl}amino)benzenesulfonamide FORMUL 7X4 C17 H14 Cl1 N5 O4 S1 RESIDUE 7X5 43 CONECT N1 3 C7 C6 H1 CONECT C7 3 N1 N2 N4 CONECT N2 2 C7 C8 CONECT C8 3 N2 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N3 N4 CONECT N3 3 C10 C11 H3 CONECT C11 3 N3 C12 C17 CONECT C12 3 C11 O3 C14 CONECT O3 2 C12 C13 CONECT C13 4 O3 O4 H131 H132 CONECT O4 2 C13 C14 CONECT C14 3 C12 O4 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 CL1 CONECT CL1 1 C17 CONECT N4 2 C7 C10 CONECT C1 4 S1 H1C1 H1C2 H1C3 CONECT S1 4 C1 O1 O2 C2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C2 3 S1 C3 C18 CONECT C3 3 C2 C4 HA CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C18 CONECT C18 3 C2 C6 H18 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H3 1 N3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT HA 1 C3 CONECT H18 1 C18 CONECT H4 1 C4 CONECT H5 1 C5 END HET 7X5 43 HETNAM 7X5 N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylp HETNAM 2 7X5 henyl)pyrimidine-2,4-diamine FORMUL 7X5 C18 H15 Cl1 N4 O4 S1 RESIDUE 7X6 45 CONECT N2 3 C7 C6 H2 CONECT C7 3 N2 N3 N5 CONECT N3 2 C7 C8 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N4 N5 CONECT N4 3 C10 C11 H4 CONECT C11 3 N4 C12 C17 CONECT C12 3 C11 O3 C14 CONECT O3 2 C12 C13 CONECT C13 4 O3 O4 H131 H132 CONECT O4 2 C13 C14 CONECT C14 3 C12 O4 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 CL1 CONECT CL1 1 C17 CONECT N5 2 C7 C10 CONECT C1 4 S1 H1C1 H1C2 H1C3 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C2 H1 CONECT C2 3 N1 C3 C18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 HA CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 C18 CONECT C18 3 C2 C6 H18 CONECT H2 1 N2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H4 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H1 1 N1 CONECT H3 1 C3 CONECT H18 1 C18 CONECT HA 1 C4 CONECT H5 1 C5 END HET 7X6 45 HETNAM 7X6 N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDI HETNAM 2 7X6 N-2-YL]AMINO]PHENYL]METHANESULFONAMIDE FORMUL 7X6 C18 H16 Cl1 N5 O4 S1 RESIDUE 7X7 50 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O1 C6 CONECT O1 2 C4 C5 CONECT C5 4 O1 O2 H5C1 H5C2 CONECT O2 2 C5 C6 CONECT C6 3 C4 O2 C7 CONECT C7 3 C1 C6 N1 CONECT N1 3 C7 C8 H1 CONECT C8 3 N1 C9 N5 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N2 H10 CONECT N2 2 C10 C11 CONECT C11 3 N2 N3 N5 CONECT N3 3 C11 C12 HA CONECT C12 3 N3 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N4 CONECT C17 3 C12 C16 H17 CONECT N4 3 C16 C18 C21 CONECT C18 4 N4 C19 H181 H182 CONECT C19 4 C18 O3 H191 H192 CONECT O3 2 C19 C20 CONECT C20 4 O3 C21 H201 H202 CONECT C21 4 N4 C20 H211 H212 CONECT N5 2 C8 C11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H1 1 N1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HA 1 N3 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET 7X7 50 HETNAM 7X7 N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLP HETNAM 2 7X7 HENYL)PYRIMIDINE-2,4-DIAMINE FORMUL 7X7 C21 H20 Cl1 N5 O3 RESIDUE 7X8 41 CONECT N2 3 C7 C6 H2 CONECT C7 3 N2 N3 N5 CONECT N3 2 C7 C8 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N4 N5 CONECT N4 3 C10 C11 H4 CONECT C11 3 N4 C12 C17 CONECT C12 3 C11 O2 C14 CONECT O2 2 C12 C13 CONECT C13 4 O2 O3 H131 H132 CONECT O3 2 C13 C14 CONECT C14 3 C12 O3 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 CL1 CONECT CL1 1 C17 CONECT N5 2 C7 C10 CONECT N1 3 C1 H1N1 H1N2 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C3 C18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 HA CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 C18 CONECT C18 3 C2 C6 H18 CONECT H2 1 N2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H4 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H3 1 C3 CONECT H18 1 C18 CONECT HA 1 C4 CONECT H5 1 C5 END HET 7X8 41 HETNAM 7X8 3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2 HETNAM 2 7X8 -YL}AMINO)BENZAMIDE FORMUL 7X8 C18 H14 Cl1 N5 O3 RESIDUE 7XY 66 CONECT CAV 3 CBE CBF HAV CONECT CBE 3 CAV CLF CAN CONECT CLF 1 CBE CONECT CAN 3 CBE CAM HAN CONECT CAM 3 CAN CAO HAM CONECT CAO 3 CAM CBF HAO CONECT CBF 3 CAV CAO CAY CONECT CAY 4 CBF NBL HAY1 HAY2 CONECT NBL 3 CAY CBD CAZ CONECT CBD 3 NBL OAB CBC CONECT OAB 1 CBD CONECT CBC 3 CBD OAE OAA CONECT OAE 2 CBC HOAE CONECT OAA 1 CBC CONECT CAZ 4 NBL CBG HAZ1 HAZ2 CONECT CBG 3 CAZ SBB CAT CONECT SBB 2 CBG CBJ CONECT CAT 3 CBG CAU HAT CONECT CAU 3 CAT CBJ HAU CONECT CBJ 3 SBB CAU SBM CONECT SBM 4 CBJ OAC OAD NBA CONECT OAC 1 SBM CONECT OAD 1 SBM CONECT NBA 3 SBM CAW HNBA CONECT CAW 4 NBA CAX HAW1 HAW2 CONECT CAX 4 CAW CBK HAX1 HAX2 CONECT CBK 4 CAX CBI CBH HBK CONECT CBI 3 CBK CAR CAS CONECT CAR 3 CBI CAK HAR CONECT CAK 3 CAR CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAS HAL CONECT CAS 3 CBI CAL HAS CONECT CBH 3 CBK CAP CAQ CONECT CAP 3 CBH CAI HAP CONECT CAI 3 CAP CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CAQ HAJ CONECT CAQ 3 CBH CAJ HAQ CONECT HAV 1 CAV CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HOAE 1 OAE CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HNBA 1 NBA CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBK 1 CBK CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAQ 1 CAQ END HET 7XY 66 HETNAM 7XY {(3-CHLOROBENZYL)[(5-{[(3,3-DIPHENYLPROPYL)AMINO]SULFON HETNAM 2 7XY YL}-2-THIENYL)METHYL]AMINO}(OXO)ACETIC ACID FORMUL 7XY C29 H27 Cl1 N2 O5 S2 RESIDUE 7YG 54 CONECT C1 4 N2 H11C H12C H13C CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H31C H32C H33C CONECT C4 4 N2 C5 H41C H42C CONECT C5 4 C4 N6 H51C H52C CONECT N6 3 C5 S7 H6 CONECT S7 4 N6 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C13 C17 N21 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 N31 CONECT C20 3 C19 N21 C22 CONECT N21 2 C16 C20 CONECT C22 3 C20 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 N29 H28 CONECT N29 2 C28 C30 CONECT C30 3 C25 N29 H30 CONECT N31 3 C19 H311 H312 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H6 1 N6 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H24 1 N24 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H28 1 C28 END HET 7YG 54 HETNAM 7YG 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}PHENYL) HETNAM 2 7YG -N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE FORMUL 7YG C20 H23 N7 O3 S1 RESIDUE 7Z3 29 CONECT C1 4 N1 C2 H11C H12C CONECT N1 3 C1 H11N H12N CONECT C2 3 C1 C3 C11 CONECT N2 3 C6 C7 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 C11 CONECT C7 4 N2 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 N2 C9 H101 H102 CONECT C11 3 C2 C6 H11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 END HET 7Z3 29 HETSYN 7Z3 CC38513 HETNAM 7Z3 1-(3-PYRROLIDIN-1-YLPHENYL)METHANAMINE FORMUL 7Z3 C11 H16 N2 RESIDUE 7Z5 42 CONECT CAA 3 CAB CAC CAD CONECT CAB 3 CAA CAE NAF CONECT CAC 3 CAA CAG HAC CONECT CAD 3 CAA OAH OAI CONECT CAE 3 CAB CAJ HAE CONECT NAF 3 CAB CAK HNAF CONECT CAG 3 CAC CAJ NAL CONECT OAH 1 CAD CONECT OAI 2 CAD HOAI CONECT CAJ 3 CAE CAG HAJ CONECT CAK 3 NAF CAM OAN CONECT NAL 3 CAG CAO CAP CONECT CAM 4 CAK CAQ HAM HAMA CONECT OAN 1 CAK CONECT CAO 4 NAL CAR HAO HAOA CONECT CAP 4 NAL HAP HAPA HAPB CONECT CAQ 4 CAM HAQ HAQA HAQB CONECT CAR 3 CAO CAS CAT CONECT CAS 3 CAR CAU HAS CONECT CAT 3 CAR NAV HAT CONECT CAU 3 CAS CAW HAU CONECT NAV 2 CAT CAW CONECT CAW 3 CAU NAV HAW CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HNAF 1 NAF CONECT HOAI 1 OAI CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAW 1 CAW END HET 7Z5 42 HETNAM 7Z5 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)b HETNAM 2 7Z5 enzoic acid FORMUL 7Z5 C17 H19 N3 O3 RESIDUE 7ZE 19 CONECT O1 1 N2 CONECT N2 3 O1 O3 C4 CONECT O3 1 N2 CONECT C4 3 N2 C5 C13 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 N9 C13 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT C13 3 C4 C8 C12 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C12 END HET 7ZE 19 HETNAM 7ZE 5-nitroquinoline FORMUL 7ZE C9 H6 N2 O2 RESIDUE 801 30 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 N2' C6' CONECT N2' 2 C1' C3' CONECT C3' 3 N2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' END HET 801 30 HETSYN 801 CRA_1801 HETNAM 801 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN HETNAM 2 801 -3-OLATE FORMUL 801 C13 H11 N5 O1 RESIDUE 802 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' F3' C4' CONECT F3' 1 C3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC4' 1 C4' CONECT HC5' 1 C5' END HET 802 31 HETSYN 802 CRA_1802 HETNAM 802 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-FLUO HETNAM 2 802 ROBENZENOLATE FORMUL 802 C14 H11 F1 N4 O1 RESIDUE 803 65 CONECT C1 4 C2 C9 O4 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C21 C4 H3 CONECT C21 4 C3 H211 H212 H213 CONECT C4 3 C3 C24 H4 CONECT C24 3 C4 C5 C9 CONECT C5 3 C24 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C20 C8 H7 CONECT C20 4 C7 H201 H202 H203 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C1 C24 C8 H9 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 O1 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 O3 C15 H14 CONECT O3 2 C14 HO3 CONECT C15 4 C14 C22 H151 H152 CONECT C22 3 C15 O2 O1 CONECT O2 1 C22 CONECT O1 2 C12 C22 CONECT O4 2 C1 C23 CONECT C23 3 O4 O5 C16 CONECT O5 1 C23 CONECT C16 4 C23 C19 C17 H16 CONECT C19 4 C16 H191 H192 H193 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT HO3 1 O3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 803 65 HETSYN 803 MK-803; LOVALIP; MEVACOR HETNAM 803 LOVASTATIN FORMUL 803 C24 H36 O5 RESIDUE 804 60 CONECT CAA 3 CAC CAZ HAA CONECT CAB 3 CAD CAZ HAB CONECT CAC 3 CAA CBB HAC CONECT CAD 3 CAB CBB HAD CONECT CAE 3 CAG CBC HAE CONECT CAF 3 CAH CBC HAF CONECT CAG 3 CAE CBD HAG CONECT CAH 3 CAF CBD HAH CONECT CAI 3 CAJ CBA HAI CONECT CAJ 3 CAI CBF HAJ CONECT CAK 3 CBA CBG HAK CONECT CAL 3 CBE CBF HAL CONECT CAM 4 CAO CAQ HAM HAMA CONECT CAN 4 CAP CAR HAN HANA CONECT CAO 4 CAM NAS HAO HAOA CONECT CAP 4 CAN NAT HAP HAPA CONECT CAQ 4 CAM NAU HAQ HAQA CONECT CAR 4 CAN NAV HAR HARA CONECT NAS 2 CAO CAX CONECT NAT 2 CAP CAY CONECT NAU 3 CAQ CAX HNAU CONECT NAV 3 CAR CAY HNAV CONECT NAW 3 CBE CBG HNAW CONECT CAX 3 NAS NAU CAZ CONECT CAY 3 NAT NAV CBA CONECT CAZ 3 CAA CAB CAX CONECT CBA 3 CAI CAK CAY CONECT CBB 3 CAC CAD CBC CONECT CBC 3 CAE CAF CBB CONECT CBD 3 CAG CAH CBE CONECT CBE 3 CAL NAW CBD CONECT CBF 3 CAJ CAL CBG CONECT CBG 3 CAK NAW CBF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAU 1 NAU CONECT HNAV 1 NAV CONECT HNAW 1 NAW END HET 804 60 HETSYN 804 DB1804 HETNAM 804 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tet HETNAM 2 804 rahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole FORMUL 804 C28 H27 N5 RESIDUE 806 68 CONECT N1 2 C1 HN1 CONECT C1 3 N1 N2 C2 CONECT N2 3 C1 HN21 HN22 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C10 H11 CONECT C12 4 C6 N21 H121 H122 CONECT N21 3 C12 C21 C24 CONECT C21 3 N21 C22 C32 CONECT C22 3 C21 C23 C29 CONECT C23 3 C22 C24 C25 CONECT C24 3 N21 C23 C28 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 O CONECT C28 3 C24 C27 H28 CONECT C29 3 C22 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C21 C31 H32 CONECT O 2 C27 C41 CONECT C41 4 O C42 C45 H41 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 N41 H431 H432 CONECT N41 3 C43 C44 C46 CONECT C44 4 N41 C45 H441 H442 CONECT C45 4 C41 C44 H451 H452 CONECT C46 3 N41 N42 C47 CONECT N42 2 C46 HN42 CONECT C47 4 C46 H471 H472 H473 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT HN42 1 N42 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET 806 68 HETSYN 806 ZK-806450 HETNAM 806 7-[[2-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-9H-CARBOZOL HETNAM 2 806 -9-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID FORMUL 806 C31 H31 N5 O1 RESIDUE 808 46 CONECT C1 4 N3 C18 C47 H1 CONECT N3 3 C1 S50 HN3 CONECT C12 3 C28 C40 H12 CONECT C18 4 C1 C21 H18 H18A CONECT C21 3 C18 C22 C46 CONECT O21 2 C28 C35 CONECT C22 3 C21 C24 H22 CONECT C24 3 C22 C25 C42 CONECT C25 4 C24 C28 H25 H25A CONECT C28 3 C12 O21 C25 CONECT C35 3 O21 C36 C40 CONECT C36 4 C35 F37 F38 F39 CONECT F37 1 C36 CONECT F38 1 C36 CONECT F39 1 C36 CONECT C40 3 C12 C35 H40 CONECT C42 3 C24 C44 H42 CONECT C44 3 C42 C46 H44 CONECT C46 3 C21 C44 C47 CONECT C47 4 C1 C46 H47 H47A CONECT S50 4 N3 O52 O53 C54 CONECT O52 1 S50 CONECT O53 1 S50 CONECT C54 4 S50 C55 C57 H54 CONECT C55 4 C54 H55 H55A H55B CONECT C57 4 C54 H57 H57A H57B CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H55B 1 C55 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H57B 1 C57 END HET 808 46 HETSYN 808 (S)-N-(5-((5-(trifluoromethyl)furan-2-yl)methyl)-2,3-di HETSYN 2 808 hydro-1H-inden-2-yl)propane-2-sulfonamide HETNAM 808 N-[(2S)-5-{[5-(trifluoromethyl)furan-2-yl]methyl}-2,3-d HETNAM 2 808 ihydro-1H-inden-2-yl]propane-2-sulfonamide FORMUL 808 C18 H20 F3 N1 O3 S1 RESIDUE 809 40 CONECT O1 1 C5 CONECT C5 3 O1 N1 C4 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 O2 C3 CONECT O2 1 C6 CONECT C3 3 C6 C4 C2 CONECT C4 3 C5 C3 C13 CONECT C13 3 C4 C15 C14 CONECT C15 3 C13 C17 C16 CONECT C17 4 C15 C19 H17 H17A CONECT C19 4 C17 O3 H19 H19A CONECT O3 2 C19 HO3 CONECT C16 3 C15 N2 H16 CONECT N2 3 C16 C18 C14 CONECT C18 4 N2 H18 H18A H18B CONECT C14 3 C13 N2 C1 CONECT C1 3 C14 C2 H1 CONECT C2 3 C3 C1 C7 CONECT C7 3 C2 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C8 3 C7 CL1 C9 CONECT CL1 1 C8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 H11 CONECT HN1 1 N1 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO3 1 O3 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET 809 40 HETNAM 809 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3 HETNAM 2 809 ,4-e]indole-1,3(2H,6H)-dione FORMUL 809 C19 H15 Cl1 N2 O3 RESIDUE 80A 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O15 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 O8 C9 H7 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 N12 H13 CONECT N12 2 C13 C11 CONECT C11 3 N12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT O15 2 C3 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 4 C16 N23 H17 H17A CONECT N23 3 C17 C19 C22 CONECT C19 4 N23 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 N23 C21 H22 H22A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 END HET 80A 44 HETNAM 80A (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]meth HETNAM 2 80A anol FORMUL 80A C18 H22 N2 O2 RESIDUE 80G 24 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C11 S8 CONECT C9 3 C10 S8 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C7 C10 H11 CONECT C12 4 C4 N13 H12 H12A CONECT N13 3 C12 HN13 HN1A CONECT S8 2 C7 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT HN1A 1 N13 END HET 80G 24 HETNAM 80G 1-(4-thiophen-2-ylphenyl)methanamine FORMUL 80G C11 H11 N1 S1 RESIDUE 812 43 CONECT C1S 4 N1T C1R H1S H1SA CONECT N1T 3 C1S C1P HN1T CONECT C1R 4 C1S C1Q H1R H1RA CONECT C1Q 4 C1R C1P H1Q H1QA CONECT C1P 4 N1T C1Q C1O H1P CONECT C1O 4 C1P O1N H1O H1OA CONECT O1N 2 C1O C1K CONECT C1K 3 O1N C1J C1L CONECT C1J 3 C1K C1I H1J CONECT C1I 3 C1J C1H H1I CONECT C1H 3 C1I C1M N1 CONECT C1M 3 C1H C1L H1M CONECT C1L 3 C1K C1M H1L CONECT N1 3 C1H C1G HN1 CONECT C1G 4 N1 C1C H1G H1GA CONECT C1C 3 C1G C1D C1B CONECT C1D 3 C1C C1E H1D CONECT C1E 3 C1D C1F H1E CONECT C1F 3 C1E C1A H1F CONECT C1A 3 C1F C1B H1A CONECT C1B 3 C1C C1A H1B CONECT H1S 1 C1S CONECT H1SA 1 C1S CONECT HN1T 1 N1T CONECT H1R 1 C1R CONECT H1RA 1 C1R CONECT H1Q 1 C1Q CONECT H1QA 1 C1Q CONECT H1P 1 C1P CONECT H1O 1 C1O CONECT H1OA 1 C1O CONECT H1J 1 C1J CONECT H1I 1 C1I CONECT H1M 1 C1M CONECT H1L 1 C1L CONECT HN1 1 N1 CONECT H1G 1 C1G CONECT H1GA 1 C1G CONECT H1D 1 C1D CONECT H1E 1 C1E CONECT H1F 1 C1F CONECT H1A 1 C1A CONECT H1B 1 C1B END HET 812 43 HETNAM 812 N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline FORMUL 812 C18 H22 N2 O1 RESIDUE 814 91 CONECT OAK 1 CBM CONECT CBM 3 OAK CBJ CBI CONECT CBJ 3 CBM NAY CBL CONECT NAY 3 CBJ CBG HAY CONECT CBG 3 NAY OAJ CBE CONECT OAJ 1 CBG CONECT CBE 3 CBG CAD CAO CONECT CAD 4 CBE HAD1 HAD2 HAD3 CONECT CAO 3 CBE CAN HAO CONECT CAN 3 CAO CAP HAN CONECT CAP 3 CAN CBQ HAP CONECT CBQ 4 CAP OBA CBT HBQ CONECT OBA 2 CBQ CAB CONECT CAB 4 OBA HAB1 HAB2 HAB3 CONECT CBT 4 CBQ OBC CBF HBT CONECT OBC 2 CBT CBD CONECT CBD 3 OBC OAI NAH CONECT OAI 1 CBD CONECT NAH 3 CBD HAH1 HAH2 CONECT CBF 3 CBT CAE CAQ CONECT CAE 4 CBF HAE1 HAE2 HAE3 CONECT CAQ 3 CBF CBP HAQ CONECT CBP 4 CAQ CAG CBR HBP CONECT CAG 4 CBP HAG1 HAG2 HAG3 CONECT CBR 4 CBP OAM CBS HBR CONECT OAM 2 CBR HAM CONECT CBS 4 CBR OBB CAX HBS CONECT OBB 2 CBS CAC CONECT CAC 4 OBB HAC1 HAC2 HAC3 CONECT CAX 4 CBS CBO HAX1 HAX2 CONECT CBO 4 CAX CAF CAW HBO CONECT CAF 4 CBO HAF1 HAF2 HAF3 CONECT CAW 4 CBO CBI HAW1 HAW2 CONECT CBI 3 CBM CAW CBK CONECT CBK 3 CBI OAZ CBN CONECT OAZ 2 CBK CAA CONECT CAA 4 OAZ HAA1 HAA2 HAA3 CONECT CBN 3 CBK OAL CBL CONECT OAL 1 CBN CONECT CBL 3 CBJ CBN CBH CONECT CBH 3 CBL CAU CAV CONECT CAU 3 CBH CAS HAU CONECT CAS 3 CAU CAR HAS CONECT CAR 3 CAS CAT HAR CONECT CAT 3 CAR CAV HAT CONECT CAV 3 CBH CAT HAV CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HBQ 1 CBQ CONECT HBT 1 CBT CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAH1 1 NAH CONECT HAH2 1 NAH CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAQ 1 CAQ CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HBR 1 CBR CONECT HAM 1 OAM CONECT HBS 1 CBS CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HBO 1 CBO CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAY 1 NAY CONECT HBP 1 CBP END HET 814 91 HETNAM 814 [(3R,5S,6R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,9,15-tet HETNAM 2 814 ramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-19-phe HETNAM 3 814 nyl-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentae HETNAM 4 814 n-10-yl] carbamate FORMUL 814 C35 H45 N2 O9 RESIDUE 815 50 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 C43 CONECT C10 3 C3 C11 H101 CONECT C11 3 C10 N12 H111 CONECT N12 2 C11 C13 CONECT C13 3 C4 N12 N42 CONECT C16 3 C17 C21 S27 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 N20 H191 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 C25 CONECT C25 3 C21 C26 H251 CONECT C26 3 C25 S27 S38 CONECT S27 2 C16 C26 CONECT N28 3 C29 C32 C43 CONECT C29 3 N28 C30 O41 CONECT C30 4 C29 C31 N37 H301 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 N28 C31 H321 H322 CONECT N37 3 C30 S38 H371 CONECT S38 4 C26 N37 O39 O40 CONECT O39 1 S38 CONECT O40 1 S38 CONECT O41 1 C29 CONECT N42 3 C13 H421 H422 CONECT C43 4 C6 N28 H431 H432 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H251 1 C25 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H371 1 N37 CONECT H421 1 N42 CONECT H422 1 N42 CONECT H431 1 C43 CONECT H432 1 C43 END HET 815 50 HETSYN 815 RPR208815 HETNAM 815 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQU HETNAM 2 815 INOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE FORMUL 815 C21 H19 N5 O3 S2 RESIDUE 817 29 CONECT N1 2 C1 HN1 CONECT C2 3 N3 N4 S1 CONECT N2 3 C1 HN21 HN22 CONECT N3 3 C2 C1 HN3 CONECT C4 3 C10 C3 C5 CONECT C6 3 C7 C5 H6 CONECT C7 3 C6 C8 H7 CONECT C9 4 C8 F1 F2 F3 CONECT C10 3 C4 C8 H10 CONECT C1 3 N1 N2 N3 CONECT N4 2 C2 HN4 CONECT S1 2 C2 C3 CONECT C3 4 C4 S1 H31 H32 CONECT C5 3 C4 C6 H5 CONECT C8 3 C7 C9 C10 CONECT F1 1 C9 CONECT F2 1 C9 CONECT F3 1 C9 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN4 1 N4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 END HET 817 29 HETSYN 817 3-(TRIFLUOROMETHYL)BENZYL N-[(E)-AMINO(IMINO)METHYL]IMI HETSYN 2 817 DOTHIOCARBAMATE HETNAM 817 1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIF HETNAM 2 817 LUOROMETHYL-BENZENE FORMUL 817 C10 H11 F3 N4 S1 RESIDUE 818 126 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT C8 3 C9 N7 O3 CONECT C9 3 C8 C10 O4 CONECT C10 4 C9 C11 O5 O6 CONECT C11 4 C10 C12 C35 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 O7 H13 CONECT C14 4 C13 C15 O5 H14 CONECT C15 4 C14 C16 O8 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C36 H17 CONECT C18 4 C17 C19 O13 H18 CONECT C19 3 C18 C20 C37 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 C38 H21 CONECT C22 3 C21 C23 O9 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 O10 H24 CONECT C25 4 C24 C26 C41 H25 CONECT C26 4 C25 C27 O1 H26 CONECT C27 3 C26 C28 C42 CONECT C28 3 C27 C29 H28 CONECT C29 4 C28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 O11 H31 CONECT C32 4 C31 C33 O12 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 4 C11 H351 H352 H353 CONECT C36 4 C17 H361 H362 H363 CONECT C37 4 C19 H371 H372 H373 CONECT C38 4 C21 C39 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT C41 4 C25 H411 H412 H413 CONECT C42 4 C27 H421 H422 H423 CONECT C43 4 O7 H431 H432 H433 CONECT C44 4 O8 H441 H442 H443 CONECT C45 4 O11 H451 H452 H453 CONECT N7 3 C2 C6 C8 CONECT O1 2 C1 C26 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C9 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT O7 2 C13 C43 CONECT O8 2 C15 C44 CONECT O9 1 C22 CONECT O10 2 C24 HO10 CONECT O11 2 C31 C45 CONECT O12 2 C32 HO12 CONECT O13 2 C18 HO13 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT HO6 1 O6 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO13 1 O13 END HET 818 126 HETSYN 818 L-685,818 HETNAM 818 18-HYDROXYASCOMYCIN FORMUL 818 C43 H69 N1 O13 RESIDUE 819 54 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 O3 H2 H2A CONECT O3 2 C2 C4 CONECT C4 3 O3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C8 HN6 CONECT C8 4 N6 C9 H8 H8A CONECT C9 3 C8 C12 C10 CONECT C12 3 C9 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C14 H11 CONECT C14 3 C13 C11 N15 CONECT N15 3 C14 C16 C21 CONECT C16 3 N15 S17 N18 CONECT S17 2 C16 HS17 CONECT N18 2 C16 N20 CONECT N20 2 N18 C21 CONECT C21 3 N15 N20 C22 CONECT C22 3 C21 C23 C32 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C28 CONECT C25 4 C24 C27 C26 H25 CONECT C27 4 C25 H27 H27A H27B CONECT C26 4 C25 H26 H26A H26B CONECT C28 3 C24 O29 C31 CONECT O29 2 C28 HO29 CONECT C31 3 C28 C32 H31 CONECT C32 3 C22 C31 O33 CONECT O33 2 C32 HO33 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HS17 1 S17 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO29 1 O29 CONECT H31 1 C31 CONECT HO33 1 O33 END HET 819 54 HETNAM 819 ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-s HETNAM 2 819 ulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate FORMUL 819 C21 H24 N4 O4 S1 RESIDUE 81A 57 CONECT S 4 O4 O5 C16 C27 CONECT O4 1 S CONECT O5 1 S CONECT C16 4 S H161 H162 H163 CONECT C26 3 C25 C27 S20 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C28 H23 CONECT C28 3 C23 C27 H28 CONECT C27 3 S C26 C28 CONECT C2 3 C2A C1 C3 CONECT C2A 4 C2 H21A H22A H23A CONECT C6 3 C1 C5 O8 CONECT C1 3 C2 C6 H1 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 O7 CONECT O8 2 C6 S20 CONECT S20 4 C26 O8 O21 O22 CONECT O21 1 S20 CONECT O22 1 S20 CONECT O7 2 C4 C10 CONECT C10 4 O7 C14 H101 H102 CONECT C14 4 C10 CEA CEB C15 CONECT CEA 4 C14 CEB H141 H142 CONECT CEB 4 C14 CEA H143 H144 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 N10 CONECT N10 3 O16 C17 HE CONECT C17 3 N10 N11 N12 CONECT N11 2 C17 HH12 CONECT N12 3 C17 HH21 HH22 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H21A 1 C2A CONECT H22A 1 C2A CONECT H23A 1 C2A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 CEA CONECT H142 1 CEA CONECT H143 1 CEB CONECT H144 1 CEB CONECT H151 1 C15 CONECT H152 1 C15 CONECT HE 1 N10 CONECT HH12 1 N11 CONECT HH21 1 N12 CONECT HH22 1 N12 END HET 81A 57 HETNAM 81A 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-A HETNAM 2 81A MIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER FORMUL 81A C20 H25 N3 O7 S2 RESIDUE 81R 21 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA CG H5 H6 CONECT CG 4 CB CD1 SD2 H7 CONECT CD1 4 CG SE H8 H9 CONECT SE 2 CD1 H10 CONECT SD2 2 CG H11 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CD1 CONECT H9 1 CD1 CONECT H10 1 SE CONECT H11 1 SD2 CONECT OXT 2 C H3 CONECT H3 1 OXT END HET 81R 21 HETNAM 81R (4R)-4,5-disulfanyl-L-norvaline FORMUL 81R C5 H11 N1 O2 S2 RESIDUE 81S 21 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA CG H5 H6 CONECT CG 4 CB CD1 SD2 H7 CONECT CD1 4 CG SE H8 H9 CONECT SE 2 CD1 H10 CONECT SD2 2 CG H11 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CD1 CONECT H9 1 CD1 CONECT H10 1 SE CONECT H11 1 SD2 CONECT OXT 2 C H3 CONECT H3 1 OXT END HET 81S 21 HETNAM 81S (4S)-4,5-disulfanyl-L-norvaline FORMUL 81S C5 H11 N1 O2 S2 RESIDUE 821 75 CONECT C1 3 C2 C56 H1 CONECT C2 3 C1 N3 C10 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O9 CONECT C5 4 C4 H51 H52 H53 CONECT O9 1 C4 CONECT C10 3 C2 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C14 H12 CONECT C14 4 N12 C15 C25 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C19 H161 H162 CONECT C19 4 C16 C22 H191 H192 CONECT C22 4 C19 N26 H221 H222 CONECT C25 3 C14 N26 O29 CONECT N26 3 C22 C25 C30 CONECT O29 1 C25 CONECT C30 4 N26 C31 H301 H302 CONECT C31 3 C30 C34 C38 CONECT C34 3 C31 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 C43 CONECT C37 3 C36 C38 H37 CONECT C38 3 C31 C37 H38 CONECT C43 3 C36 C44 C48 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C43 C47 H48 CONECT C56 3 C1 C57 C61 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 C65 CONECT C60 3 C59 C61 C71 CONECT C61 3 C56 C60 H61 CONECT C65 4 C59 C66 H651 H652 CONECT C66 3 C65 O69 O70 CONECT O69 2 C66 H69 CONECT O70 1 C66 CONECT C71 3 C60 O72 H71 CONECT O72 1 C71 CONECT H1 1 C1 CONECT H3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H12 1 N12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H61 1 C61 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H69 1 O69 CONECT H71 1 C71 END HET 821 75 HETSYN 821 RU82129 HETNAM 821 [4-((1Z)-2-(ACETYLAMINO)-3-{[1-(1,1'-BIPHENYL-4-YLMETHY HETNAM 2 821 L)-2-OXOAZEPAN-3-YL]AMINO}-3-OXOPROP-1-ENYL)-2-FORMYLPH HETNAM 3 821 ENYL]ACETIC ACID FORMUL 821 C33 H33 N3 O6 RESIDUE 822 77 CONECT C1 3 C2 C6 C18 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 4 C4 F12 F13 P14 CONECT F12 1 C11 CONECT F13 1 C11 CONECT P14 4 C11 O15 O16 O17 CONECT O15 1 P14 CONECT O16 2 P14 H16 CONECT O17 2 P14 H17 CONECT C18 4 C1 C19 H181 H182 CONECT C19 4 C18 C22 N25 H19 CONECT C22 3 C19 N23 O24 CONECT N23 3 C22 C32 H23 CONECT O24 1 C22 CONECT N25 3 C19 C26 H25 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 4 C26 H281 H282 H283 CONECT C32 4 N23 C33 C49 H32 CONECT C33 3 C32 N34 O37 CONECT N34 3 C33 C38 C42 CONECT O37 1 C33 CONECT C38 4 N34 C39 H381 H382 CONECT C39 4 C38 C46 H391 H392 CONECT C42 4 N34 C43 H421 H422 CONECT C43 3 C42 C58 C62 CONECT C46 4 C39 C49 H461 H462 CONECT C49 4 C32 C46 H491 H492 CONECT C58 3 C43 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C61 C67 CONECT C61 3 C60 C62 H61 CONECT C62 3 C43 C61 H62 CONECT C67 3 C60 C68 C72 CONECT C68 3 C67 C69 H68 CONECT C69 3 C68 C70 H69 CONECT C70 3 C69 C71 H70 CONECT C71 3 C70 C72 H71 CONECT C72 3 C67 C71 H72 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H16 1 O16 CONECT H17 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H23 1 N23 CONECT H25 1 N25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H32 1 C32 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H68 1 C68 CONECT H69 1 C69 CONECT H70 1 C70 CONECT H71 1 C71 CONECT H72 1 C72 END HET 822 77 HETSYN 822 RU82209 HETNAM 822 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3- HETNAM 2 822 YL]-4-[DIFLUORO(PHOSPHONO)METHYL]PHENYLALANINAMIDE FORMUL 822 C31 H34 F2 N3 O6 P1 RESIDUE 823 37 CONECT C 3 CA O OXT CONECT N 3 CA H2 H3 CONECT CA 4 C N CB H5 CONECT CB 4 CA CG H6 H7 CONECT CG 3 CB OD2 ND CONECT OD2 1 CG CONECT ND 3 CG CE CE2 CONECT O 1 C CONECT CE 4 ND CZ H8 H9 CONECT CE2 4 ND CZ2 H10 H11 CONECT CZ2 4 CE2 CH2 H12 H13 CONECT CH2 4 CZ2 ST2 H14 H15 CONECT ST2 2 CH2 H16 CONECT CZ 4 CE CH H17 H18 CONECT CH 4 CZ ST H19 H20 CONECT ST 2 CH H21 CONECT H2 1 N CONECT H3 1 N CONECT H5 1 CA CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CE CONECT H9 1 CE CONECT H10 1 CE2 CONECT H11 1 CE2 CONECT H12 1 CZ2 CONECT H13 1 CZ2 CONECT H14 1 CH2 CONECT H15 1 CH2 CONECT H16 1 ST2 CONECT H17 1 CZ CONECT H18 1 CZ CONECT H19 1 CH CONECT H20 1 CH CONECT H21 1 ST CONECT OXT 2 C H1 CONECT H1 1 OXT END HET 823 37 HETNAM 823 N,N-bis(3-sulfanylpropyl)-L-asparagine FORMUL 823 C10 H20 N2 O3 S2 RESIDUE 824 37 CONECT O3 2 C19 HO3 CONECT C19 3 O3 C20 C17 CONECT C20 3 C19 C18 H20 CONECT C18 3 C20 C16 H18 CONECT C16 3 C18 C15 N2 CONECT C15 3 C16 C17 C13 CONECT C17 3 C19 C15 H17 CONECT C13 3 C15 C14 C4 CONECT C14 3 C13 N2 C1 CONECT N2 3 C16 C14 HN2 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT C3 3 C4 C6 C2 CONECT C6 3 C3 O2 N1 CONECT O2 1 C6 CONECT N1 3 C5 C6 HN1 CONECT C2 3 C3 C1 C7 CONECT C1 3 C14 C2 H1 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT HO3 1 O3 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET 824 37 HETSYN 824 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE HETNAM 824 9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DI HETNAM 2 824 ONE FORMUL 824 C20 H12 N2 O3 RESIDUE 825 48 CONECT O57 1 C56 CONECT C56 3 O57 C55 C20 CONECT C55 3 C56 C62 C58 CONECT C62 3 C55 C61 H62 CONECT C61 3 C62 C60 H61 CONECT C60 3 C61 C59 H60 CONECT C59 3 C60 C58 H59 CONECT C58 3 C55 C59 H58 CONECT C20 4 C56 C4 C44 H20 CONECT C4 3 C20 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C44 4 C20 C36 H44 H44A CONECT C36 3 C44 C37 C35 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 BR1 C39 CONECT BR1 1 C38 CONECT C39 3 C38 C40 C45 CONECT C40 3 C39 C35 H40 CONECT C35 3 C36 C40 H35 CONECT C45 4 C39 F46 F47 P48 CONECT F46 1 C45 CONECT F47 1 C45 CONECT P48 4 C45 O49 O50 O51 CONECT O49 2 P48 HO49 CONECT O50 1 P48 CONECT O51 2 P48 HO51 CONECT H62 1 C62 CONECT H61 1 C61 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H58 1 C58 CONECT H20 1 C20 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H35 1 C35 CONECT HO49 1 O49 CONECT HO51 1 O51 END HET 825 48 HETNAM 825 [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difl HETNAM 2 825 uoro)methyl]phosphonic acid FORMUL 825 C22 H18 Br1 F2 O4 P1 RESIDUE 826 52 CONECT O01 2 C02 HO1 CONECT C02 3 O01 C03 C07 CONECT C03 3 C02 C04 HC3 CONECT C04 3 C03 C05 HC4 CONECT C05 3 C04 C06 C08 CONECT C06 3 C05 C07 HC6 CONECT C07 3 C02 C06 HC7 CONECT C08 3 C05 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 C11 C15 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 N16 CONECT C15 4 N10 C14 H151 H152 CONECT N16 3 C14 C17 C23 CONECT C17 3 N16 C18 C22 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N16 C24 H231 H232 CONECT C24 3 C23 C25 C30 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 O28 C29 CONECT O28 2 C27 H28 CONECT C29 3 C27 C30 H29 CONECT C30 3 C24 C29 H30 CONECT HO1 1 O01 CONECT HC3 1 C03 CONECT HC4 1 C04 CONECT HC6 1 C06 CONECT HC7 1 C07 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 O28 CONECT H29 1 C29 CONECT H30 1 C30 END HET 826 52 HETNAM 826 1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHEN HETNAM 2 826 YL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE FORMUL 826 C25 H22 N2 O3 RESIDUE 829 42 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C07 3 C13 O15 N5' CONECT C08 3 C09 C13 H08 CONECT C09 3 C08 N10 H09 CONECT C1' 4 N1 C2' O4' H1' CONECT N10 2 C09 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C07 C08 C12 CONECT O15 1 C07 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 C07 C5' HN5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H1' 1 C1' CONECT H11 1 C11 CONECT H12 1 C12 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN5' 1 N5' END HET 829 42 HETNAM 829 5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine FORMUL 829 C15 H17 N5 O5 RESIDUE 82A 48 CONECT C11 3 C10 N12 H11 CONECT C14 3 C19 C10 N15 CONECT N16 3 C18 N15 HN16 CONECT C18 3 N16 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C19 C21 C26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C26 CL25 CONECT C26 3 C20 C24 H26 CONECT C27 3 C3 C28 C34 CONECT C29 3 C30 C28 H29 CONECT C30 3 C29 F31 C32 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21A H22A CONECT C3 4 C27 C2 N5 H3 CONECT N5 3 C3 C6 HN5 CONECT C6 3 N5 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 N12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C14 C9 CONECT N12 3 C11 C8 HN12 CONECT N15 2 C14 N16 CONECT CL25 1 C24 CONECT C28 3 C27 C29 H28 CONECT F31 1 C30 CONECT C32 3 C30 CL33 C34 CONECT CL33 1 C32 CONECT C34 3 C27 C32 H34 CONECT H11 1 C11 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H29 1 C29 CONECT HO1 1 O1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H9 1 C9 CONECT HN12 1 N12 CONECT H28 1 C28 CONECT H34 1 C34 END HET 82A 48 HETNAM 82A (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4 HETNAM 2 82A -(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXA HETNAM 3 82A MIDE FORMUL 82A C22 H17 Cl2 F1 N4 O2 RESIDUE 82B 66 CONECT O22 1 C20 CONECT C20 3 O22 N21 N8 CONECT N21 3 C20 C24 H21 CONECT C24 4 N21 C25 C23 H24 CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT C23 4 C24 N31 H231 H232 CONECT N31 3 C23 C36 C33 CONECT C36 4 N31 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 N31 C34 H331 H332 CONECT N8 3 C20 C4 C7 CONECT C4 4 N8 C19 C18 C5 CONECT C19 4 C4 C18 H191 H192 CONECT C18 4 C4 C19 H181 H182 CONECT C7 4 N8 C6 H71C H72C CONECT C6 3 C7 C5 C3 CONECT C5 3 C4 C6 N1 CONECT N1 2 C5 N2 CONECT C3 3 C6 N2 N9 CONECT N2 3 N1 C3 H2 CONECT N9 3 C3 C10 H9 CONECT C10 3 N9 O12 C11 CONECT O12 1 C10 CONECT C11 3 C10 N16 C13 CONECT N16 3 C11 C32 C15 CONECT C32 4 N16 H321 H322 H323 CONECT C15 3 N16 C14 H15 CONECT C14 3 C15 BR C13 CONECT BR 1 C14 CONECT C13 3 C11 C14 H13 CONECT H21 1 N21 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H2 1 N2 CONECT H9 1 N9 CONECT H13 1 C13 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H15 1 C15 END HET 82B 66 HETNAM 82B 3'-{[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N HETNAM 2 82B -[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1',4'-dihydro HETNAM 3 82B -5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5' HETNAM 4 82B -carboxamide FORMUL 82B C26 H30 Br1 N7 O2 RESIDUE 82X 57 CONECT C11 3 C12 C7 CL17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C7 CL16 CONECT C19 3 C20 C22 O18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C24 H21 CONECT C22 3 C19 C23 H22 CONECT C23 3 C22 C24 S27 CONECT C24 3 C21 C23 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 S27 C28 CONECT C29 3 C30 C28 H29 CONECT C30 3 C29 C31 H30 CONECT C1 4 C2 O18 H1 H1A CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 N4 C7 CONECT N4 2 C3 O5 CONECT O5 2 N4 C6 CONECT C6 3 C2 O5 C8 CONECT C7 3 C11 C15 C3 CONECT C8 4 C6 C9 C10 H8 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT CL16 1 C15 CONECT CL17 1 C11 CONECT O18 2 C19 C1 CONECT S27 2 C23 C26 CONECT C28 3 C26 C29 C33 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C34 CONECT C33 3 C28 C32 H33 CONECT C34 3 C32 O35 O36 CONECT O35 2 C34 HO35 CONECT O36 1 C34 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H31 1 C31 CONECT H33 1 C33 CONECT HO35 1 O35 END HET 82X 57 HETNAM 82X 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol HETNAM 2 82X -4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid FORMUL 82X C28 H21 Cl2 N1 O4 S1 RESIDUE 830 44 CONECT CAJ 3 CAF CAV HAJ CONECT CAF 3 CAJ CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAK HAG CONECT CAK 3 CAG CAV HAK CONECT CAV 3 CAJ CAK OAS CONECT OAS 2 CAV CAW CONECT CAW 3 OAS CAM CAL CONECT CAM 3 CAW CAU HAM CONECT CAL 3 CAW CAH HAL CONECT CAH 3 CAL CAI HAH CONECT CAI 3 CAH CAU HAI CONECT CAU 3 CAM CAI CAP CONECT CAP 4 CAU CAN HAP HAPA CONECT CAN 4 CAP CAO HAN HANA CONECT CAO 4 CAN NAR HAO HAOA CONECT NAR 3 CAO CAT HNAR CONECT CAT 3 NAR OAA CAQ CONECT OAA 1 CAT CONECT CAQ 4 CAT PAX HAQ HAQA CONECT PAX 4 CAQ OAC OAD OAB CONECT OAC 2 PAX KOAC CONECT OAD 2 PAX KOAD CONECT OAB 1 PAX CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAR 1 NAR CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT KOAC 1 OAC CONECT KOAD 1 OAD END HET 830 44 HETNAM 830 dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino} HETNAM 2 830 ethyl)phosphonate FORMUL 830 C17 H18 K2 N1 O5 P1 RESIDUE 831 62 CONECT C1 4 N1 H1 H1A H1B CONECT F1 1 C29 CONECT N1 3 C1 C2 C3 CONECT O1 1 C22 CONECT C2 4 N1 H2 H2A H2B CONECT F2 1 C29 CONECT N2 2 N3 C11 CONECT C3 4 N1 C4 H3 H3A CONECT F3 1 C29 CONECT N3 3 N2 C12 C15 CONECT C4 3 C3 C5 C9 CONECT N4 2 C12 C13 CONECT C5 3 C4 C6 H5 CONECT N5 3 C20 C22 HN5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C7 C11 C12 CONECT C11 3 N2 C10 H11 CONECT C12 3 N3 N4 C10 CONECT C13 3 N4 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N3 C14 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N5 C19 C21 CONECT C21 3 C16 C20 H21 CONECT C22 3 O1 N5 C23 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C29 CONECT C28 3 C23 C27 H28 CONECT C29 4 F1 F2 F3 C27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 END HET 831 62 HETNAM 831 N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a HETNAM 2 831 ]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide FORMUL 831 C29 H24 F3 N5 O1 RESIDUE 833 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 4 O7 O9 H8 H8A CONECT O9 2 C5 C8 CONECT C10 3 C2 C11 N14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 N15 CONECT N13 3 C12 N14 C16 CONECT N14 2 C10 N13 CONECT N15 3 C12 HN15 HN1A CONECT C16 4 N13 H16 H16A H16B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET 833 27 HETNAM 833 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine FORMUL 833 C11 H11 N3 O2 RESIDUE 834 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL8 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N9 N12 CONECT CL8 1 C5 CONECT N9 2 C7 C10 CONECT C10 3 N9 C11 C13 CONECT C11 3 C10 N12 C17 CONECT N12 3 C7 C11 N18 CONECT C13 4 C10 H13 H13A H13B CONECT C17 4 C11 C24 C28 H17 CONECT N18 3 N12 C19 HN18 CONECT C19 3 N18 O34 C35 CONECT C24 4 C17 H24 H24A H24B CONECT C28 4 C17 H28 H28A H28B CONECT O34 1 C19 CONECT C35 3 C19 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 O47 CONECT C39 3 C38 C40 O50 CONECT C40 3 C35 C39 C41 CONECT C41 4 C40 H41 H41A H41B CONECT O47 2 C38 C48 CONECT C48 4 O47 C49 H48 H48A CONECT C49 4 C48 O50 H49 H49A CONECT O50 2 C39 C49 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H17 1 C17 CONECT HN18 1 N18 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 END HET 834 54 HETSYN 834 N-(2-(2-chlorophenyl)-5-isopropyl-4-methyl-1H-imidazol- HETSYN 2 834 1-yl)-5-methyl-2,3-dihyrobenzo[b][1,4]dioxine-6-carboxa HETSYN 3 834 mide HETNAM 834 N-[2-(2-chlorophenyl)-4-methyl-5-(1-methylethyl)-1H-imi HETNAM 2 834 dazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-car HETNAM 3 834 boxamide FORMUL 834 C23 H24 Cl1 N3 O3 RESIDUE 839 46 CONECT O5 1 C23 CONECT C23 3 O5 O4 C21 CONECT O4 2 C23 HO4 CONECT C21 4 C23 C22 H211 H212 CONECT C22 4 C21 N2 H221 H222 CONECT N2 3 C22 C14 C16 CONECT C14 3 N2 C13 C1 CONECT C16 3 N2 C18 C15 CONECT C18 3 C16 C20 H18 CONECT C20 3 C18 C19 H20 CONECT C19 3 C20 O3 C17 CONECT O3 2 C19 HO3 CONECT C17 3 C19 C15 H17 CONECT C15 3 C16 C17 C13 CONECT C13 3 C14 C15 C4 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT C3 3 C4 C6 C2 CONECT C6 3 C3 O2 N1 CONECT O2 1 C6 CONECT N1 3 C5 C6 HN1 CONECT C2 3 C3 C1 C7 CONECT C1 3 C14 C2 H1 CONECT C7 3 C2 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT HO4 1 O4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HO3 1 O3 CONECT H17 1 C17 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 END HET 839 46 HETNAM 839 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4- HETNAM 2 839 C]CARBAZOL-6(1H)-YL)PROPANOIC ACID FORMUL 839 C23 H16 N2 O5 RESIDUE 83H 50 CONECT C4 3 C5 C3 N7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C1 H6 CONECT C7 4 C9 C47 H7 H7A CONECT C8 3 C9 C10 N7 CONECT C9 3 C5 C7 C8 CONECT C10 3 C8 C11 N13 CONECT C11 3 C10 C12 C15 CONECT C12 4 C11 C47 H12 H12A CONECT C15 3 C11 C48 N14 CONECT O24 1 C23 CONECT C23 3 O24 N16 C17 CONECT N16 3 C23 C27 C1 CONECT C27 4 N16 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT C17 4 C23 C26 C25 C2 CONECT C26 4 C17 H26 H26A H26B CONECT C25 4 C17 H25 H25A H25B CONECT C2 3 C17 C3 C1 CONECT C3 3 C4 C2 H3 CONECT C1 3 C6 N16 C2 CONECT N7 3 C4 C8 HN7 CONECT C47 4 C7 C12 H47 H47A CONECT C48 4 C15 H48 H48A H48B CONECT N14 2 C15 N13 CONECT N13 3 C10 N14 HN13 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT HN13 1 N13 END HET 83H 50 HETSYN 83H 8-Ethyl-2,5,6,12-tetrahydro-3,10,10-trimethyl-9-oxo-pyr HETSYN 2 83H azolo[4'3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indole HETNAM 83H 8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazo HETNAM 2 83H lo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H) HETNAM 3 83H -one FORMUL 83H C21 H24 N4 O1 RESIDUE 83T 61 CONECT C01 4 N05 H011 H012 H013 CONECT N05 3 C01 C07 H05 CONECT C07 4 N05 C10 H071 H072 CONECT C10 3 C07 C11 C18 CONECT C11 3 C10 C13 H11 CONECT C13 3 C11 C15 H13 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C18 H16 CONECT C18 3 C10 C16 H18 CONECT C20 3 C15 C21 C54 CONECT C21 3 C20 C23 H21 CONECT C23 3 C21 C25 H23 CONECT C25 3 C23 N26 C53 CONECT N26 3 C25 C27 C56 CONECT C27 4 N26 C29 C33 H27 CONECT C29 4 C27 H291 H292 H293 CONECT C33 4 C27 C36 H331 H332 CONECT C36 4 C33 N38 C53 H36 CONECT N38 3 C36 C40 H38 CONECT C40 3 N38 O41 O42 CONECT O41 1 C40 CONECT O42 2 C40 C43 CONECT C43 4 O42 C45 C49 H43 CONECT C45 4 C43 H451 H452 H453 CONECT C49 4 C43 H491 H492 H493 CONECT C53 3 C25 C36 C54 CONECT C54 3 C20 C53 H54 CONECT C56 3 N26 C57 O61 CONECT C57 4 C56 H571 H572 H573 CONECT O61 1 C56 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H05 1 N05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H54 1 C54 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H36 1 C36 CONECT H38 1 N38 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 END HET 83T 61 HETNAM 83T propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-(methyl HETNAM 2 83T aminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbam HETNAM 3 83T ate FORMUL 83T C24 H31 N3 O3 RESIDUE 840 58 CONECT C1 3 C2 O20 N28 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C9 C18 CONECT C5 3 C4 C6 O19 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 C13 C14 CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 C9 C11 C12 O16 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C10 C11 C13 C15 CONECT C13 4 C8 C12 H13 H13A CONECT C14 4 C8 C15 O34 H14 CONECT C15 4 C12 C14 O16 C17 CONECT O16 2 C10 C15 CONECT C17 4 C15 H17 H17A H17B CONECT C18 4 C4 H18 H18A H18B CONECT O19 1 C5 CONECT O20 1 C1 CONECT C21 3 C22 O32 O33 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 O31 CONECT C24 3 C23 C25 N28 CONECT C25 3 C24 C26 O30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N28 3 C1 C24 HN28 CONECT O30 2 C25 HO30 CONECT O31 2 C23 HO31 CONECT O32 2 C21 HO32 CONECT O33 1 C21 CONECT O34 2 C14 HO34 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN28 1 N28 CONECT HO30 1 O30 CONECT HO31 1 O31 CONECT HO32 1 O32 CONECT HO34 1 O34 END HET 840 58 HETSYN 840 2,4-dihydroxy-3-({3-[(1aR,2R,3R,3aS,7S,7aS,7bR)-3-hydro HETSYN 2 840 xy-2,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-6H-2,7b-epoxy HETSYN 3 840 -1a,3a-methanocyclopropa[a]naphthalen-7(1H)-yl]propanoy HETSYN 4 840 l}amino)benzoic acid HETNAM 840 Platensimycin A1 FORMUL 840 C24 H25 N1 O8 RESIDUE 842 67 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 N3 O25 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C26 H4 CONECT C5 4 C4 C6 O35 H5 CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 C13 C14 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT C14 3 C8 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N20 3 C16 N21 C24 CONECT N21 2 N20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 N20 C23 H24 CONECT O25 1 C2 CONECT C26 4 C4 C27 H26 H26A CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 F33 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 F34 CONECT C32 3 C27 C31 H32 CONECT F33 1 C29 CONECT F34 1 C31 CONECT O35 2 C5 HO35 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT HO35 1 O35 END HET 842 67 HETNAM 842 N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1 HETNAM 2 842 H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide FORMUL 842 C27 H32 F2 N4 O2 RESIDUE 843 75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O30 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C11 CONECT P7 4 O8 O9 O10 O30 CONECT O8 2 P7 H8 CONECT O9 1 P7 CONECT O10 2 P7 H10 CONECT C11 4 C6 C12 H111 H112 CONECT C12 4 C11 C13 N15 H12 CONECT C13 3 C12 N14 O19 CONECT N14 3 C13 C20 H14 CONECT N15 3 C12 C16 H15 CONECT C16 3 N15 C17 O18 CONECT C17 4 C16 H171 H172 H173 CONECT O18 1 C16 CONECT O19 1 C13 CONECT C20 4 N14 C21 C26 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 3 C20 N25 O29 CONECT C27 4 N25 C28 H271 H272 CONECT C28 3 C27 C54 C58 CONECT O29 1 C26 CONECT O30 2 C3 P7 CONECT C54 3 C28 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 C63 CONECT C57 3 C56 C58 H57 CONECT C58 3 C28 C57 H58 CONECT C63 3 C56 C64 C68 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C66 C68 H67 CONECT C68 3 C63 C67 H68 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 O8 CONECT H10 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 END HET 843 75 HETSYN 843 RU81843 HETNAM 843 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3- HETNAM 2 843 YL]-O-PHOSPHONOTYROSINAMIDE FORMUL 843 C30 H34 N3 O7 P1 RESIDUE 844 57 CONECT C01 4 O02 H011 H012 H013 CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C10 CONECT C04 3 C03 O05 C07 CONECT O05 2 C04 C06 CONECT C06 4 O05 H061 H062 H063 CONECT C07 3 C04 C08 O29 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 C11 CONECT C10 3 C03 C09 H10 CONECT C11 3 C09 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 C11 N15 H16 CONECT C17 3 C13 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N23 3 C20 C24 C28 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 N23 C27 H281 H282 CONECT O29 2 C07 C30 CONECT C30 4 O29 H301 H302 H303 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H10 1 C10 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H08 1 C08 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET 844 57 HETNAM 844 1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}pip HETNAM 2 844 erazine FORMUL 844 C24 H27 N3 O3 RESIDUE 845 58 CONECT N1 3 C2 N5 C6 CONECT C2 3 N1 C3 C12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C15 CONECT N5 3 N1 C4 H5 CONECT C6 3 N1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C6 C10 H11 CONECT C12 3 C2 N24 O27 CONECT C13 4 C10 N14 H131 H132 CONECT N14 3 C13 C19 H14 CONECT C15 4 C4 F16 F17 F18 CONECT F16 1 C15 CONECT F17 1 C15 CONECT F18 1 C15 CONECT C19 3 N14 C20 O21 CONECT C20 4 C19 N22 C23 H20 CONECT O21 1 C19 CONECT N22 3 C20 H221 H222 CONECT C23 4 C20 H231 H232 H233 CONECT N24 3 C12 N25 H24 CONECT N25 2 N24 C26 CONECT C26 3 N25 O27 C28 CONECT O27 2 C12 C26 CONECT C28 3 C26 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 N36 CONECT C33 3 C28 C32 C34 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N36 H35 CONECT N36 3 C32 C35 H36 CONECT H5 1 N5 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H24 1 N24 CONECT H14 1 N14 CONECT H20 1 C20 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H36 1 N36 CONECT H34 1 C34 CONECT H35 1 C35 END HET 845 58 HETNAM 845 N-(3-{5-[5-(1H-INDOL-4-YL)-1,3,4-OXADIAZOL-2-YL]-3-(TRI HETNAM 2 845 FLUOROMETHYL)-1H-PYRAZOL-1-YL}BENZYL)-L-ALANINAMIDE FORMUL 845 C24 H22 F3 N7 O2 RESIDUE 846 79 CONECT C1 3 N2 N7 O1 CONECT C2 4 C20 N2 H21A H22 CONECT C3 4 C4 C31 N2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C61 N7 H6 CONECT C7 4 C70 N7 H71 H72 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C22 N26 O26 CONECT C27 3 N26 N27 S29 CONECT C28 3 C29 N27 H28 CONECT C29 3 C28 S29 H29 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 4 C7 C71 C72 H70 CONECT C71 4 C70 C72 H711 H712 CONECT C72 4 C70 C71 H721 H722 CONECT N2 3 C1 C2 C3 CONECT N7 3 C1 C6 C7 CONECT N26 3 C26 C27 HN6 CONECT N27 2 C27 C28 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O26 1 C26 CONECT S29 2 C27 C29 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H70 1 C70 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT HN6 1 N26 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 846 79 HETSYN 846 INHIBITOR Q8467 OF DUPONT MERCK HETNAM 846 [4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXA HETNAM 2 846 HYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3- HETNAM 3 846 DIAZEPIN]METHYL-2-THIAZOLYLBENZAMIDE FORMUL 846 C34 H36 N4 O4 S1 RESIDUE 847 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CVX C4' CONECT CVX 4 C3' CWX C6X H31B CONECT CWX 3 CVX OXX OYX CONECT OXX 1 CWX CONECT OYX 1 CWX CONECT C6X 4 CVX C7X H42A H42B CONECT C7X 3 C6X O8X O9X CONECT O8X 1 C7X CONECT O9X 1 C7X CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' BR5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT BR5' 1 C5' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H31B 1 CVX CONECT H42A 1 C6X CONECT H42B 1 C6X CONECT HC4' 1 C4' END HET 847 41 HETSYN 847 CRA_16847 HETNAM 847 2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-B HETNAM 2 847 ROMO-4-OXIDOPHENYL)SUCCINATE FORMUL 847 C18 H13 Br1 N4 O5 2- RESIDUE 848 27 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C7 3 C2 C6 O8 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H9 H9A CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 N12 H13 CONECT N12 2 C13 C11 CONECT C11 3 C10 N12 H11 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 END HET 848 27 HETNAM 848 2-(pyridin-3-ylmethoxy)aniline FORMUL 848 C12 H12 N2 O1 RESIDUE 849 56 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C6 H4 CONECT C5 3 C1 C6 C9 CONECT C6 3 C4 C5 N7 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 C9 C10 CONECT C9 3 C5 C8 F28 CONECT C10 3 C8 C21 C25 CONECT C11 4 C2 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C17 4 N14 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 H19 CONECT C20 4 N19 H201 H202 H203 CONECT C21 3 C10 C22 O26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C10 C24 H25 CONECT O26 2 C21 C27 CONECT C27 4 O26 H271 H272 H273 CONECT F28 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H4 1 C4 CONECT H7 1 N7 CONECT H25 1 C25 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET 849 56 HETNAM 849 2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPER HETNAM 2 849 IDIN-1-YL}-N-METHYLETHANAMINE FORMUL 849 C23 H28 F1 N3 O1 RESIDUE 84A 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N11 CONECT S7 4 C3 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 HN10 HN1A CONECT N11 3 C6 C12 N15 CONECT C12 3 N11 C13 C19 CONECT C13 3 C12 N14 H13 CONECT C14 4 FE1 C15 C18 H14 CONECT N14 2 C13 N15 CONECT C15 3 FE1 C14 C16 CONECT N15 2 N11 N14 CONECT C16 3 FE1 C15 C17 CONECT C17 3 FE1 C16 C18 CONECT C18 3 FE1 C14 C17 CONECT C19 4 FE1 C12 C20 C23 CONECT C20 3 FE1 C19 C21 CONECT C21 3 FE1 C20 C22 CONECT C22 3 FE1 C21 C23 CONECT C23 3 FE1 C19 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 END HET 84A 34 HETNAM 84A p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamid HETNAM 2 84A e FORMUL 84A C18 H8 Fe1 N4 O2 S1 RESIDUE 84T 56 CONECT O1P 2 P H1P CONECT P 4 O1P O2P N O5' CONECT O2P 1 P CONECT N 3 P C H CONECT C 3 N CA O CONECT CA 4 C CB OH HA CONECT CB 4 CA CG OHB HB CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD21 HD22 HD23 CONECT CD1 4 CG HD11 HD12 HD13 CONECT OHB 2 CB HHB CONECT OH 2 CA HH CONECT O 1 C CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HC CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 HC1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 N1 N6 CONECT N1 2 C2 C6 CONECT N6 3 C6 HN61 HN62 CONECT H1P 1 O1P CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HH 1 OH CONECT HG 1 CG CONECT HHB 1 OHB CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT HC 1 O2' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC1' 1 C1' END HET 84T 56 HETNAM 84T [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-y HETNAM 2 84T l]methoxy-N-[(2S,3R)-4-methyl-2,3-bis(oxidanyl)pentanoy HETNAM 3 84T l]phosphonamidic acid FORMUL 84T C16 H25 N6 O8 P1 RESIDUE 851 72 CONECT O16 1 C15 CONECT C15 3 O16 C8 N17 CONECT C8 4 C15 C9 N7 H8 CONECT C9 4 C8 C14 C10 H9 CONECT C14 4 C9 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C9 C11 H10 H10A CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 O6 C3 CONECT O6 1 C5 CONECT C3 4 C5 C4 N2 H3 CONECT C4 4 C3 H4 H4A H4B CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H1 H1A H1B CONECT N17 3 C15 C21 C18 CONECT C21 4 N17 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 N17 C19 C22 H18 CONECT C22 3 C18 N26 S23 CONECT N26 2 C22 C25 CONECT C25 3 N26 C30 C24 CONECT C30 3 C25 C29 C31 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C24 H27 CONECT C24 3 C25 C27 S23 CONECT S23 2 C22 C24 CONECT C31 3 C30 C36 C32 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C31 C33 H32 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN7 1 N7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 END HET 851 72 HETNAM 851 N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benz HETNAM 2 851 othiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alan HETNAM 3 851 inamide FORMUL 851 C29 H36 N4 O2 S1 RESIDUE 852 81 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C40 CONECT C5 3 C4 C6 C37 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 N12 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C9 C16 H10 CONECT O11 1 C9 CONECT N12 3 C8 C13 H12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N10 C17 C25 H16 CONECT C17 3 C16 N18 O19 CONECT N18 3 C17 C20 C22 CONECT O19 1 C17 CONECT C20 4 N18 C21 H201 H202 CONECT C21 4 C20 C24 H211 H212 CONECT C22 4 N18 C23 H221 H222 CONECT C23 3 C22 C26 C30 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 C16 C24 H251 H252 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C23 C29 H30 CONECT C31 3 C28 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT C37 3 C5 O38 O39 CONECT O38 2 C37 H38 CONECT O39 1 C37 CONECT C40 4 C4 C41 C76 H40 CONECT C41 3 C40 O42 O43 CONECT O42 2 C41 H42 CONECT O43 1 C41 CONECT C76 3 C40 O78 O79 CONECT O78 2 C76 H78 CONECT O79 1 C76 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 O38 CONECT H40 1 C40 CONECT H42 1 O42 CONECT H78 1 O78 END HET 852 81 HETSYN 852 RU85052 HETNAM 852 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEP HETNAM 2 852 AN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC ACID FORMUL 852 C34 H35 N3 O9 RESIDUE 853 78 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C71 CONECT C5 3 C4 C6 C68 CONECT C6 3 C1 C5 H6 CONECT C10 4 C1 C11 H101 H102 CONECT C11 4 C10 C14 N17 H11 CONECT C14 3 C11 N15 O16 CONECT N15 3 C14 C24 H15 CONECT O16 1 C14 CONECT N17 3 C11 C18 H17 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 H201 H202 H203 CONECT C24 4 N15 C25 C39 H24 CONECT C25 3 C24 N26 O27 CONECT N26 3 C25 C28 C32 CONECT O27 1 C25 CONECT C28 4 N26 C29 H281 H282 CONECT C29 4 C28 C36 H291 H292 CONECT C32 4 N26 C33 H321 H322 CONECT C33 3 C32 C46 C50 CONECT C36 4 C29 C39 H361 H362 CONECT C39 4 C24 C36 H391 H392 CONECT C46 3 C33 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 C55 CONECT C49 3 C48 C50 H49 CONECT C50 3 C33 C49 H50 CONECT C55 3 C48 C56 C60 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C55 C59 H60 CONECT C68 3 C5 O69 O70 CONECT O69 2 C68 H69 CONECT O70 1 C68 CONECT C71 4 C4 C72 H711 H712 CONECT C72 3 C71 O75 O76 CONECT O75 2 C72 H75 CONECT O76 1 C72 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H17 1 N17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H24 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H69 1 O69 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H75 1 O75 END HET 853 78 HETSYN 853 RU85053 HETNAM 853 5-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN- HETNAM 2 853 3-YLCARBAMOYL)-ETHYL]-2-CARBOXYMETHYL-BENZOIC ACID FORMUL 853 C33 H35 N3 O7 RESIDUE 854 42 CONECT O3 1 S CONECT S 4 O3 O2 N C8 CONECT O2 1 S CONECT N 3 S C7 C3 CONECT C7 4 N C6 H1 H2 CONECT C6 4 C7 C5 H3 H4 CONECT C5 4 C6 C4 H5 H6 CONECT C4 4 C5 C3 H7 H8 CONECT C3 4 N C4 C2 H9 CONECT C2 3 C3 O1 O CONECT O1 1 C2 CONECT O 2 C2 C1 CONECT C1 4 O C H10 H11 CONECT C 4 C1 H12 H13 H14 CONECT C8 4 S C9 H15 H16 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H17 CONECT C13 3 C14 C12 H18 CONECT C12 3 C13 C11 H19 CONECT C11 3 C12 C10 H20 CONECT C10 3 C9 C11 H21 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C3 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C CONECT H13 1 C CONECT H14 1 C CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C14 CONECT H18 1 C13 CONECT H19 1 C12 CONECT H20 1 C11 CONECT H21 1 C10 END HET 854 42 HETNAM 854 ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate FORMUL 854 C15 H21 N1 O4 S1 RESIDUE 855 39 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C8 CONECT N7 2 C2 C6 CONECT C8 3 C6 N9 N24 CONECT N9 2 C8 C10 CONECT C10 3 N9 C18 N5 CONECT C12 3 C17 C13 N5 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 N15 H16 CONECT N15 2 C16 C14 CONECT C14 3 N15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT C18 3 C10 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 N24 CONECT N24 2 C8 C23 CONECT N5 3 C10 C12 H141 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H141 1 N5 CONECT H16 1 C16 END HET 855 39 HETNAM 855 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-ami HETNAM 2 855 ne FORMUL 855 C19 H15 N5 RESIDUE 857 62 CONECT C21 3 C24 C10 H21 CONECT C24 3 C21 C25 H24 CONECT C25 3 C24 C6 N2 CONECT C6 3 C25 C7 H6 CONECT C7 3 C6 C10 O3 CONECT C10 3 C21 C7 CL CONECT C11 3 N3 C12 C20 CONECT N3 2 C11 C9 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 O1 CONECT C8 3 C13 C9 H8 CONECT C9 3 N3 C8 H9 CONECT C14 3 C15 C18 H14 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 O4 CONECT C17 3 C16 C1 H17 CONECT C1 3 C17 C18 H1 CONECT C18 3 C14 C1 O1 CONECT C19 3 N2 N4 O4 CONECT N2 3 C25 C19 HN2 CONECT N4 2 C15 C19 CONECT CL 1 C10 CONECT O1 2 C13 C18 CONECT O4 2 C16 C19 CONECT C20 3 C11 O2 N5 CONECT O2 1 C20 CONECT N5 3 C20 C22 HN5 CONECT C22 4 N5 H221 H222 H223 CONECT O3 2 C7 C23 CONECT C23 4 O3 C5 H231 H232 CONECT N1 3 C2 C5 C26 CONECT C2 4 N1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C23 N1 C4 H5 CONECT C26 4 N1 H261 H262 H263 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN5 1 N5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET 857 62 HETNAM 857 4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]metho HETNAM 2 857 xy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyrid HETNAM 3 857 ine-2-carboxamide FORMUL 857 C26 H26 Cl1 N5 O4 RESIDUE 858 145 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62A CONECT C8 3 C9 N7 O3 CONECT C9 3 C8 C10 O4 CONECT C10 4 C9 C11 O5 O6 CONECT C11 4 C10 C12 C35 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 O7 H13 CONECT C14 4 C13 C15 O5 H14 CONECT C15 4 C14 C16 O8 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C36 H17 CONECT C18 4 C17 C19 H18 H182 CONECT C19 3 C18 C20 C37 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 C38 H21 CONECT C22 3 C21 C23 O9 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 O10 H24 CONECT C25 4 C24 C26 C41 H25 CONECT C26 4 C25 C27 O1 H26 CONECT C27 3 C26 C28 C42 CONECT C28 3 C27 C29 H28 CONECT C29 4 C28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 O11 H31 CONECT C32 4 C31 C33 O12 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 4 C11 H351 H352 H353 CONECT C36 4 C17 H361 H362 H363 CONECT C37 4 C19 H371 H372 H373 CONECT C38 4 C21 C39 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT C41 4 C25 H411 H412 H413 CONECT C42 4 C27 H421 H422 H423 CONECT C43 4 O7 H431 H432 H433 CONECT C44 4 O8 H441 H442 H443 CONECT C45 4 O11 H451 H452 H453 CONECT C58 3 C59 C60 O12 CONECT C59 3 C58 C62 H59 CONECT C60 3 C58 C61 H60 CONECT C61 3 C60 C63 C64 CONECT C62 3 C59 C63 H62 CONECT C63 3 C61 C62 N65 CONECT C64 3 C61 C66 H64 CONECT N65 3 C63 C66 C67 CONECT C66 3 C64 N65 H66 CONECT C67 4 N65 C68 H671 H672 CONECT C68 4 C67 H681 H682 H683 CONECT N7 3 C2 C6 C8 CONECT O1 2 C1 C26 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C9 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT O7 2 C13 C43 CONECT O8 2 C15 C44 CONECT O9 1 C22 CONECT O10 2 C24 HO10 CONECT O11 2 C31 C45 CONECT O12 2 C32 C58 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H683 1 C68 CONECT HO6 1 O6 CONECT HO10 1 O10 END HET 858 145 HETSYN 858 L-709,858 HETNAM 858 C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN FORMUL 858 C53 H78 N2 O12 RESIDUE 859 39 CONECT C1 3 N2 N6 N14 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 N7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 HN7 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT N14 3 C1 C15 HN14 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O21 CONECT C20 3 C15 C19 H20 CONECT O21 2 C19 HO21 CONECT C22 3 C9 N23 O24 CONECT N23 3 C22 H231 H232 CONECT O24 1 C22 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HO21 1 O21 CONECT H231 1 N23 CONECT H232 1 N23 END HET 859 39 HETNAM 859 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZ HETNAM 2 859 AMIDE FORMUL 859 C17 H15 N5 O2 RESIDUE 85A 56 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O21 CONECT C3 3 C2 C4 N11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL8 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C28 HN7 CONECT CL8 1 C5 CONECT C9 2 N10 C18 CONECT N10 1 C9 CONECT N11 3 C3 C12 H11 CONECT C12 3 N11 N13 O14 CONECT N13 3 C12 C15 H13 CONECT O14 1 C12 CONECT C15 3 N13 N16 C20 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 O25 CONECT C18 3 C9 C17 N19 CONECT N19 2 C18 C20 CONECT C20 3 C15 N19 H20 CONECT O21 2 C2 C22 CONECT C22 4 O21 C26 H221 H222 CONECT C23 4 C24 C27 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C17 C24 CONECT C26 4 C22 C27 H261 H262 CONECT C27 4 C23 C26 H271 H272 CONECT C28 4 N7 C29 H281 H282 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 N32 H31 CONECT N32 2 C31 C33 CONECT C33 3 N32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT H20 1 C20 CONECT H13 1 N13 CONECT H11 1 N11 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN7 1 N7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H31 1 C31 CONECT H30 1 C30 END HET 85A 56 HETSYN 85A 7-CHLORO-3-OXO-8-[(PYRIDIN-4-YLMETHYL)-AMINO]-11,17-DIO HETSYN 2 85A XA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1.0*5,10*]DOCOSA-1( HETSYN 3 85A 21),5(10)6,8,18(22),19-HEXAENE-19-CARBONITRILE HETNAM 85A 18-CHLORO-2-OXO-17-[(PYRIDIN-4-YLMETHYL)AMINO]-2,3,11,1 HETNAM 2 85A 2,13,14-HEXAHYDRO-1H,10H-4,8-(AZENO)-9,15,1,3,6-BENZODI HETNAM 3 85A OXATRIAZACYCLOHEPTADECINE-7-CARBONITRILE FORMUL 85A C23 H22 Cl1 N7 O3 RESIDUE 861 67 CONECT O6 1 S CONECT S 4 O6 O5 C18 N CONECT O5 1 S CONECT C18 4 S C19 H1 H2 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H3 CONECT C23 3 C24 C22 H4 CONECT C22 3 C23 C21 H5 CONECT C21 3 C22 C20 H6 CONECT C20 3 C19 C21 H7 CONECT N 3 S C17 C13 CONECT C17 4 N C16 H8 H9 CONECT C16 4 C17 C15 H10 H11 CONECT C15 4 C16 C14 H12 H13 CONECT C14 4 C15 C13 H14 H15 CONECT C13 4 N C14 C12 H16 CONECT C12 3 C13 O4 O3 CONECT O4 1 C12 CONECT O3 2 C12 C11 CONECT C11 4 O3 C10 H17 H18 CONECT C10 4 C11 C9 H19 H20 CONECT C9 4 C10 C3 H21 H22 CONECT C3 3 C9 C2 C4 CONECT C2 3 C3 C1 H23 CONECT C4 3 C3 C5 H24 CONECT C5 3 C4 O2 C6 CONECT O2 2 C5 C8 CONECT C8 4 O2 H25 H26 H27 CONECT C6 3 C5 O1 C1 CONECT O1 2 C6 C7 CONECT C7 4 O1 H28 H29 H30 CONECT C1 3 C2 C6 O CONECT O 2 C1 C CONECT C 4 O H31 H32 H33 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C24 CONECT H4 1 C23 CONECT H5 1 C22 CONECT H6 1 C21 CONECT H7 1 C20 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C13 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C9 CONECT H22 1 C9 CONECT H23 1 C2 CONECT H24 1 C4 CONECT H25 1 C8 CONECT H26 1 C8 CONECT H27 1 C8 CONECT H28 1 C7 CONECT H29 1 C7 CONECT H30 1 C7 CONECT H31 1 C CONECT H32 1 C CONECT H33 1 C END HET 861 67 HETNAM 861 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl HETNAM 2 861 )piperidine-2-carboxylate FORMUL 861 C25 H33 N1 O7 S1 RESIDUE 864 60 CONECT C1 4 C2 C3 C15 H1 CONECT C2 3 C1 O13 O14 CONECT C3 3 C1 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H8 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT O13 2 C2 HO13 CONECT O14 1 C2 CONECT C15 4 C1 P24 H151 H152 CONECT P24 4 C15 C25 O34 O35 CONECT C25 4 P24 C26 N29 H25 CONECT C26 4 C25 C27 C28 H26 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 C26 H281 H282 H283 CONECT N29 3 C25 C30 HN29 CONECT C30 3 N29 O31 O32 CONECT O31 1 C30 CONECT O32 2 C30 C33 CONECT C33 4 O32 C36 H331 H332 CONECT O34 1 P24 CONECT O35 2 P24 HO35 CONECT C36 3 C33 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT HO13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN29 1 N29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HO35 1 O35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET 864 60 HETNAM 864 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYL HETNAM 2 864 OXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL] HETNAM 3 864 PROPANOIC ACID FORMUL 864 C22 H29 N2 O6 P1 RESIDUE 866 58 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 N1 H2 H2A CONECT N1 3 C2 C3 C17 CONECT C3 4 N1 C4 H3 H3A CONECT C4 4 C3 O1 C5 C16 CONECT O1 2 C4 HO1 CONECT C5 4 C4 N2 H5 H5A CONECT N2 3 C5 C6 HN2 CONECT C6 3 N2 O2 C7 CONECT O2 1 C6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C7 N3 H8 CONECT N3 2 C8 N4 CONECT N4 3 N3 C9 C10 CONECT C9 3 C7 N4 N5 CONECT N5 3 C9 HN5 HN5A CONECT C10 3 N4 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F1 C14 CONECT F1 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C4 F2 F3 F4 CONECT F2 1 C16 CONECT F3 1 C16 CONECT F4 1 C16 CONECT C17 3 N1 O3 C18 CONECT O3 1 C17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 CL1 C20 CONECT CL1 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 CL2 CONECT CL2 1 C23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 866 58 HETNAM 866 5-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethy HETNAM 2 866 l)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-f HETNAM 3 866 luorophenyl)-1H-pyrazole-4-carboxamide FORMUL 866 C23 H21 Cl2 F4 N5 O3 RESIDUE 869 57 CONECT O30 2 C31 C29 CONECT C31 4 O30 H311 H312 H313 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C6 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 O30 C24 C28 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S11 CONECT C6 3 C26 C1 C5 CONECT C7 4 C1 H71 H72 H73 CONECT C9 3 C15 C18 C8 CONECT C15 3 C9 N16 O19 CONECT C18 3 C9 N17 H18 CONECT N16 3 C15 N17 C20 CONECT N17 2 C18 N16 CONECT O19 2 C15 H19 CONECT C8 3 C2 C9 O10 CONECT O10 1 C8 CONECT S11 4 C5 O13 O12 C14 CONECT O13 1 S11 CONECT O12 1 S11 CONECT C14 4 S11 H141 H142 H143 CONECT C20 4 N16 C21 C22 C23 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C23 4 C20 H231 H232 H233 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H18 1 C18 CONECT H19 1 O19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET 869 57 HETSYN 869 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)-(6-METHANESULF HETSYN 2 869 ONYL-4'-METHOXY-2-METHYL-BIPHENYL-3-YL)-METHANONE HETNAM 869 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)[6-(METHYLSULFO HETNAM 2 869 NYL)-4'-METHOXY-2-METHYL-1,1'-BIPHENYL-3-YL]METHANONE FORMUL 869 C23 H26 N2 O5 S1 RESIDUE 86A 62 CONECT C37 3 C38 C36 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C36 H41 CONECT C36 3 C37 C41 C33 CONECT C33 4 C36 C24 H331 H332 CONECT C24 4 C33 C30 H241 H242 CONECT C30 3 C24 O31 N29 CONECT O31 1 C30 CONECT N29 3 C30 C25 HN29 CONECT C25 4 N29 C26 P24 H25 CONECT C26 4 C25 C28 C27 H26 CONECT C28 4 C26 H281 H282 H283 CONECT C27 4 C26 H271 H272 H273 CONECT P24 4 C25 O34 O35 O23 CONECT O34 1 P24 CONECT O35 2 P24 HO35 CONECT O23 2 P24 C1 CONECT C1 4 O23 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N9 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N12 N11 CONECT N12 2 C10 HN12 CONECT N11 3 C10 H111 H112 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN29 1 N29 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO35 1 O35 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN12 1 N12 CONECT H111 1 N11 CONECT H112 1 N11 END HET 86A 62 HETNAM 86A (2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-HYDROXY HETNAM 2 86A {(1R)-2-METHYL-1-[(3-PHENYLPROPANOYL)AMINO]PROPYL}PHOSP HETNAM 3 86A HORYL]OXY}ACETIC ACID FORMUL 86A C22 H29 N4 O6 P1 RESIDUE 870 45 CONECT C 3 C1 C5 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C C4 CL1 CONECT S 4 C4 O1 O2 N CONECT O1 1 S CONECT O2 1 S CONECT N 3 S C6 HN CONECT C6 3 N N1 O3 CONECT N1 2 C6 C7 CONECT C7 3 N1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O4 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 C7 C11 O3 CONECT O3 2 C6 C12 CONECT CL2 1 C2 CONECT CL1 1 C5 CONECT O4 2 C9 C13 CONECT C13 4 O4 H131 H132 H133 CONECT C14 3 C15 C18 H14 CONECT C15 3 C14 C19 H15 CONECT C19 3 C15 C16 N2 CONECT C16 3 C19 C17 H16 CONECT C17 3 C11 C16 C18 CONECT C18 3 C14 C17 H18 CONECT N2 3 C19 HN21 HN22 CONECT H 1 C CONECT H1 1 C1 CONECT H3 1 C3 CONECT HN 1 N CONECT H8 1 C8 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 870 45 HETNAM 870 N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5 HETNAM 2 870 -DICHLOROBENZENESULFONAMIDE FORMUL 870 C20 H15 Cl2 N3 O4 S1 RESIDUE 872 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F10 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F9 CONECT C6 3 C1 C5 F41 CONECT F9 1 C5 CONECT F10 1 C2 CONECT C11 4 C3 C12 H111 H112 CONECT C12 4 C11 C15 N20 H12 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 N19 O22 CONECT N19 3 C16 C25 C30 CONECT N20 3 C12 H201 H202 CONECT O22 1 C16 CONECT C25 4 N19 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 C30 O39 CONECT C30 4 N19 C29 C37 H30 CONECT C37 4 C30 C42 H371 H372 CONECT O39 1 C29 CONECT F41 1 C6 CONECT C42 4 C37 F45 F46 F47 CONECT F45 1 C42 CONECT F46 1 C42 CONECT F47 1 C42 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H371 1 C37 CONECT H372 1 C37 END HET 872 47 HETNAM 872 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL] HETNAM 2 872 -3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE FORMUL 872 C17 H19 F6 N3 O2 RESIDUE 876 79 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 P26 CONECT C4 3 C3 C5 P69 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H71 H72A CONECT C8 4 C7 C9 N11 H8 CONECT C9 3 C8 N10 O15 CONECT N10 3 C9 C16 H10 CONECT N11 3 C8 C12 H11 CONECT C12 3 N11 C13 O14 CONECT C13 4 C12 H131 H132 H133 CONECT O14 1 C12 CONECT O15 1 C9 CONECT C16 4 N10 C17 C22 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C23 CONECT C22 3 C16 N21 O25 CONECT C23 4 N21 C24 H231 H232 CONECT C24 3 C23 C27 C31 CONECT O25 1 C22 CONECT P26 4 C3 O73 O74 O75 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C24 C30 H31 CONECT C32 3 C29 C59 C63 CONECT C59 3 C32 C60 H59 CONECT C60 3 C59 C61 H60 CONECT C61 3 C60 C62 H61 CONECT C62 3 C61 C63 H62 CONECT C63 3 C32 C62 H63 CONECT P69 4 C4 O70 O71 O72 CONECT O70 2 P69 H70 CONECT O71 1 P69 CONECT O72 2 P69 H72 CONECT O73 1 P26 CONECT O74 2 P26 H74 CONECT O75 2 P26 H75 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72A 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H70 1 O70 CONECT H72 1 O72 CONECT H74 1 O74 CONECT H75 1 O75 END HET 876 79 HETSYN 876 RU83876 HETNAM 876 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3- HETNAM 2 876 YL]-3,4-DIPHOSPHONOPHENYLALANINAMIDE FORMUL 876 C30 H35 N3 O9 P2 RESIDUE 877 46 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O27 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O22 CONECT C6 3 C1 C5 BR CONECT C9 4 C3 C10 H91 H92 CONECT C10 3 C9 N13 O15 CONECT N13 3 C10 C14 HN13 CONECT C14 3 N13 N16 C20 CONECT O15 1 C10 CONECT N16 2 C14 C17 CONECT C17 3 N16 C18 O36 CONECT C18 3 C17 C19 C34 CONECT C19 3 C18 C20 N33 CONECT C20 3 C14 C19 H20 CONECT O22 2 C5 C23 CONECT C23 4 O22 H231 H232 H233 CONECT O27 2 C2 C28 CONECT C28 4 O27 H281 H282 H283 CONECT N33 3 C19 H331 H332 CONECT C34 2 C18 N1 CONECT O36 2 C17 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 4 C37 H381 H382 H383 CONECT BR 1 C6 CONECT N1 1 C34 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN13 1 N13 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET 877 46 HETNAM 877 N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5 HETNAM 2 877 -DIMETHOXYPHENYL)ACETAMIDE FORMUL 877 C18 H19 Br1 N4 O4 RESIDUE 878 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N13 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 I19 CONECT C10 3 C4 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT N13 3 C3 C14 H13 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 H18 CONECT I19 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H12 1 O12 CONECT H13 1 N13 CONECT H18 1 O18 END HET 878 22 HETSYN 878 NOVO NORDISK A/S COMPOUND HETNAM 878 5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID FORMUL 878 C9 H6 I1 N1 O5 RESIDUE 879 53 CONECT C1 3 C2 C4 H1 CONECT N1 2 C14 C16 CONECT O1 2 C19 C20 CONECT CL1 1 C21 CONECT C2 3 C1 C9 H2 CONECT N2 2 C15 C16 CONECT C3 3 C12 C13 H3 CONECT N3 2 C24 C25 CONECT C4 3 C1 C18 H4 CONECT N4 3 C22 C23 C26 CONECT C5 3 C7 C17 H5 CONECT N5 3 C25 HN5 HN5A CONECT C6 3 C8 C17 H6 CONECT C7 3 C5 C19 H7 CONECT C8 3 C6 C19 H8 CONECT C9 3 C2 C21 H9 CONECT C10 3 C11 C22 H10 CONECT C11 3 C10 C23 H11 CONECT C12 3 C3 C24 H12 CONECT C13 3 C3 C25 H13 CONECT C14 3 N1 C20 H14 CONECT C15 3 N2 C20 H15 CONECT C16 3 N1 N2 H16 CONECT C17 3 C5 C6 C22 CONECT C18 3 C4 C21 C23 CONECT C19 3 O1 C7 C8 CONECT C20 3 O1 C14 C15 CONECT C21 3 CL1 C9 C18 CONECT C22 3 N4 C10 C17 CONECT C23 3 N4 C11 C18 CONECT C24 3 N3 C12 C26 CONECT C25 3 N3 N5 C13 CONECT C26 4 N4 C24 H26 H26A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H26 1 C26 CONECT H26A 1 C26 END HET 879 53 HETNAM 879 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]- HETNAM 2 879 1H-pyrrol-1-yl}methyl)pyridin-2-amine FORMUL 879 C26 H20 Cl1 N5 O1 RESIDUE 87Y 42 CONECT N2 3 C3 C1 H2 CONECT C3 3 N2 O8 C7 CONECT O8 1 C3 CONECT C7 3 C3 N10 C6 CONECT N10 2 C7 C12 CONECT C12 3 N10 C15 C11 CONECT C15 4 C12 O16 H152 H151 CONECT O16 2 C15 H16 CONECT C11 4 C12 C14 C13 N9 CONECT C14 4 C11 C17 H142 H141 CONECT C13 4 C11 H133 H132 H131 CONECT N9 3 C11 C6 H9 CONECT C6 3 C7 N9 N4 CONECT N4 2 C6 C1 CONECT C1 3 N2 N4 N5 CONECT N5 3 C1 H52 H51 CONECT C17 4 C14 C18 H172 H171 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H2 1 N2 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H16 1 O16 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H133 1 C13 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H9 1 N9 CONECT H52 1 N5 CONECT H51 1 N5 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 87Y 42 HETSYN 87Y 2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8-DIHYDR HETSYN 2 87Y O-3H-PTERIDIN-4-ONE; 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METH HETSYN 3 87Y YL-7-[2-PHENYLETHYL]-PTERIN HETNAM 87Y 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]- HETNAM 2 87Y PTERIN FORMUL 87Y C16 H19 N5 O2 RESIDUE 880 69 CONECT N1 3 C2 C5 C6 CONECT C2 3 N1 N3 C16 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C35 CONECT C5 3 N1 C4 C36 CONECT C6 4 N1 C7 H061 H062 CONECT C7 4 C6 C10 H071 H072 CONECT C10 4 C7 H101 H102 H103 CONECT C16 4 C2 C17 C21 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 H19 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C16 C20 H211 H212 CONECT C35 3 C4 C37 C41 CONECT C36 3 C5 C47 N51 CONECT C37 3 C35 C38 H37 CONECT C38 3 C37 C39 CL45 CONECT C39 3 C38 C40 CL46 CONECT C40 3 C39 C41 H40 CONECT C41 3 C35 C40 H41 CONECT CL45 1 C38 CONECT CL46 1 C39 CONECT C47 3 C36 C48 H47 CONECT C48 3 C47 N49 H48 CONECT N49 2 C48 C50 CONECT C50 3 N49 N51 N54 CONECT N51 2 C36 C50 CONECT N54 3 C50 C55 H54 CONECT C55 4 N54 C56 C60 H55 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 H581 H582 CONECT C59 4 C58 C60 H591 H592 CONECT C60 4 C55 C59 H601 H602 CONECT H061 1 C6 CONECT H062 1 C6 CONECT H071 1 C7 CONECT H072 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H54 1 N54 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 END HET 880 69 HETNAM 880 CYCLOHEXYL-{4-[5-(3,4-DICHLOROPHENYL)-2-PIPERIDIN-4-YL- HETNAM 2 880 3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE FORMUL 880 C27 H34 Cl2 N6 RESIDUE 881 89 CONECT NAA 3 CBJ HNAA HNAB CONECT NAB 3 CBK HNAC HNAD CONECT CAC 3 CAE CAG HAC CONECT CAD 3 CAF CAH HAD CONECT CAE 3 CAC CAI HAE CONECT CAF 3 CAD CAJ HAF CONECT CAG 3 CAC NBA HAG CONECT CAH 3 CAD NBB HAH CONECT CAI 3 CAE CBN HAI CONECT CAJ 3 CAF CBO HAJ CONECT CAK 3 CAO CBL HAK CONECT CAL 3 CAP CBM HAL CONECT CAM 3 CAN CBR HAM CONECT CAN 3 CAM CBS HAN CONECT CAO 3 CAK CBT HAO CONECT CAP 3 CAL CBU HAP CONECT CAQ 3 CBL CBP HAQ CONECT CAR 3 CBM CBQ HAR CONECT CAS 4 CAW NBC HAS HASA CONECT CAT 4 CAX NBC HAT HATA CONECT CAU 4 CAY NBD HAU HAUA CONECT CAV 4 CAZ NBD HAV HAVA CONECT CAW 4 CAS CBV HAW HAWA CONECT CAX 4 CAT CBV HAX HAXA CONECT CAY 4 CAU CBW HAY HAYA CONECT CAZ 4 CAV CBW HAZ HAZA CONECT NBA 2 CAG CBN CONECT NBB 2 CAH CBO CONECT NBC 3 CAS CAT HNBC CONECT NBD 3 CAU CAV HNBD CONECT NBE 2 CBJ CBL CONECT NBF 2 CBK CBM CONECT OBG 2 CBP CBV CONECT OBH 2 CBQ CBW CONECT OBI 2 CBR CBS CONECT CBJ 3 NAA NBE CBN CONECT CBK 3 NAB NBF CBO CONECT CBL 3 CAK CAQ NBE CONECT CBM 3 CAL CAR NBF CONECT CBN 3 CAI NBA CBJ CONECT CBO 3 CAJ NBB CBK CONECT CBP 3 CAQ OBG CBT CONECT CBQ 3 CAR OBH CBU CONECT CBR 3 CAM OBI CBT CONECT CBS 3 CAN OBI CBU CONECT CBT 3 CAO CBP CBR CONECT CBU 3 CAP CBQ CBS CONECT CBV 4 CAW CAX OBG HBV CONECT CBW 4 CAY CAZ OBH HBW CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HNBC 1 NBC CONECT HNBD 1 NBD CONECT HBV 1 CBV CONECT HBW 1 CBW END HET 881 89 HETSYN 881 DB1880 HETNAM 881 N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene- HETNAM 2 881 4,1-diyl]}dipyridine-2-carboximidamide FORMUL 881 C38 H40 N8 O3 RESIDUE 882 76 CONECT N1 3 C4 C6 C2 CONECT C4 3 N1 C5 C7 CONECT C5 3 C4 C27 C1 CONECT C6 4 N1 C13 C14 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C10 4 C11 C9 H101 H102 CONECT C13 4 C6 H131 H132 H133 CONECT C15 3 C30 C18 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C27 H21 CONECT C22 3 C28 C25 H22 CONECT C24 3 C21 C30 H24 CONECT C26 3 C32 C23 H26 CONECT C28 3 C22 F2 C19 CONECT O7 2 C36 HO7 CONECT C36 3 O7 O6 C35 CONECT O6 1 C36 CONECT C35 4 C36 C11 H351 H352 CONECT C11 4 C10 C35 O3 H11 CONECT O3 2 C11 HO3 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT F1 1 C30 CONECT C18 3 C15 C27 H18 CONECT C14 4 C6 H141 H142 H143 CONECT C2 3 N1 C1 C3 CONECT C1 3 C5 C2 C31 CONECT C31 3 C1 C25 C16 CONECT C25 3 C22 C31 H25 CONECT F2 1 C28 CONECT C19 3 C28 C16 H19 CONECT C16 3 C31 C19 H16 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C32 HN2 CONECT C32 3 C17 C26 N2 CONECT C23 3 C26 C29 H23 CONECT C29 3 C20 C23 H29 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HO7 1 O7 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H18 1 C18 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H25 1 C25 CONECT H19 1 C19 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H29 1 C29 END HET 882 76 HETNAM 882 (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)- HETNAM 2 882 1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID FORMUL 882 C33 H34 F2 N2 O5 RESIDUE 883 44 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N3 H4 H5 CONECT N3 3 C2 C4 H6 CONECT C4 3 N3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 H7 CONECT C7 3 N6 N8 N21 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 C20 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C12 C23 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 N15 N19 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H11 CONECT C17 3 C16 C18 H12 CONECT C18 3 C17 N19 H13 CONECT N19 2 C14 C18 CONECT C20 3 C9 C13 N21 CONECT N21 3 C7 C20 H14 CONECT C23 3 C11 C24 C29 CONECT C24 3 C23 N25 H15 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H16 CONECT C27 3 C26 F28 C29 CONECT F28 1 C27 CONECT C29 3 C23 C27 H17 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N3 CONECT H7 1 N6 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 N21 CONECT H15 1 C24 CONECT H16 1 C26 CONECT H17 1 C29 END HET 883 44 HETNAM 883 1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)- HETNAM 2 883 1H-benzimidazol-2-yl]urea FORMUL 883 C19 H16 F1 N7 O1 RESIDUE 885 35 CONECT C1 4 C2 H11A H12 H13 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S1 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 CL CONECT CL 1 C7 CONECT N1 3 C5 HN11 HN12 CONECT S1 4 C4 O1 O2 N2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N2 3 S1 C8 C11 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N2 C10 C12 H11 CONECT C12 3 C11 O3 O4 CONECT O3 2 C12 HO3 CONECT O4 1 C12 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO3 1 O3 END HET 885 35 HETSYN 885 1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE- HETSYN 2 885 2-CARBOXYLIC ACID HETNAM 885 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE FORMUL 885 C12 H15 Cl1 N2 O4 S1 RESIDUE 886 67 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 C4 H21 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 C5 N1 H41 CONECT C5 3 C4 O1 O2 CONECT O1 1 C5 CONECT O2 2 C5 H21O CONECT N1 3 C4 S1 H1N1 CONECT S1 4 N1 O3 O4 C6 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C6 3 S1 C7 C11 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H101 CONECT C11 3 C6 C10 H111 CONECT C12 3 C9 C13 C17 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H161 CONECT C17 3 C12 C16 H171 CONECT C18 4 C15 O5 H181 H182 CONECT O5 2 C18 C19 CONECT C19 3 O5 C20 C24 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H231 CONECT C24 3 C19 C23 H241 CONECT C25 3 C22 O6 C26 CONECT O6 1 C25 CONECT C26 4 C25 C27 C28 H261 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 C26 H281 H282 H283 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H21O 1 O2 CONECT H1N1 1 N1 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET 886 67 HETNAM 886 N-({4'-[(4-isobutyrylphenoxy)methyl]biphenyl-4-yl}sulfo HETNAM 2 886 nyl)-D-valine FORMUL 886 C28 H31 N1 O6 S1 RESIDUE 887 53 CONECT C1 3 C2 C6 O17 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C4 C12 C42 CONECT O17 2 C1 C18 CONECT C18 3 O17 C19 C23 CONECT C19 3 C18 C20 C26 CONECT C20 3 C19 N21 C29 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C26 3 C19 C27 H26 CONECT C27 3 C26 C28 O32 CONECT C28 3 C27 C29 O33 CONECT C29 3 C20 C28 H29 CONECT O32 2 C27 C38 CONECT O33 2 C28 C34 CONECT C34 4 O33 H341 H342 H343 CONECT C38 4 O32 H381 H382 H383 CONECT C42 3 C13 N43 O45 CONECT N43 3 C42 C44 H43 CONECT C44 4 N43 C46 C47 H44 CONECT O45 1 C42 CONECT C46 4 C44 C47 H461 H462 CONECT C47 4 C44 C46 H471 H472 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H43 1 N43 CONECT H44 1 C44 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 END HET 887 53 HETNAM 887 N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphth HETNAM 2 887 alene-1-carboxamide FORMUL 887 C25 H22 N2 O4 RESIDUE 888 50 CONECT C1 3 C2 C6 N14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S11 CONECT S11 4 C6 N12 O46 O47 CONECT N12 2 S11 C13 CONECT C13 3 N12 N14 C15 CONECT N14 3 C1 C13 H211 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 O29 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 C24 CONECT N19 3 C18 C20 C31 CONECT C20 3 C15 N19 O30 CONECT C21 3 C17 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT O29 2 C16 H212 CONECT O30 1 C20 CONECT C31 4 N19 C32 H311 H312 CONECT C32 4 C31 C35 H321 H322 CONECT C35 4 C32 C38 C7 H35 CONECT C38 4 C35 H381 H382 H383 CONECT O46 1 S11 CONECT O47 1 S11 CONECT C7 4 C35 H71 H72 H73 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H23 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H211 1 N14 CONECT H212 1 O29 END HET 888 50 HETNAM 888 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy HETNAM 2 888 -1-(3-methylbutyl)quinolin-2(1H)-one FORMUL 888 C21 H21 N3 O4 S1 RESIDUE 889 57 CONECT O26 1 C25 CONECT C25 3 O26 C14 N24 CONECT C14 4 C25 C20 C15 H14 CONECT C20 4 C14 C19 H201 H202 CONECT C19 4 C20 N17 H191 H192 CONECT N17 3 C19 C18 C16 CONECT C18 4 N17 H181 H182 H183 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C14 C16 H151 H152 CONECT N24 3 C25 C1 C21 CONECT C1 4 N24 C2 H11C H12C CONECT C21 4 N24 C22 C23 C3 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT C3 3 C21 N4 C2 CONECT N4 3 C3 N5 H4 CONECT N5 2 N4 C6 CONECT C6 3 N5 C2 N7 CONECT C2 3 C1 C3 C6 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 O13 C9 CONECT O13 1 C8 CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H4 1 N4 CONECT H7 1 N7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 889 57 HETNAM 889 N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1, HETNAM 2 889 4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-YL}-3-METHYLBUT HETNAM 3 889 ANAMIDE FORMUL 889 C19 H31 N5 O2 RESIDUE 88A 55 CONECT O2 1 S CONECT S 4 O2 O1 C1 C21 CONECT O1 1 S CONECT C1 4 S H11C H12C H13C CONECT C21 3 S C20 C22 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 C2 CONECT C2 3 C18 C6 C3 CONECT C6 3 C2 N3 N1 CONECT N3 2 C6 C7 CONECT C7 3 N3 N2 N4 CONECT N2 2 C7 N1 CONECT N1 3 C6 N2 C5 CONECT C5 3 N1 C4 H5 CONECT C4 3 C5 C3 HB CONECT C3 3 C2 C4 H3 CONECT N4 3 C7 C8 H4 CONECT C8 3 N4 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 N5 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT N5 3 C11 C17 C14 CONECT C17 4 N5 C16 H171 H172 CONECT C16 4 C17 O3 H161 H162 CONECT O3 2 C16 C15 CONECT C15 4 O3 C14 H151 H152 CONECT C14 4 N5 C15 H141 H142 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H3 1 C3 CONECT H4 1 N4 CONECT H5 1 C5 CONECT HB 1 C4 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 END HET 88A 55 HETSYN 88A [8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyr HETSYN 2 88A idin-2-yl]-(4-morpholin-4-yl-phenyl)-amine HETNAM 88A 8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[ HETNAM 2 88A 1,2,4]triazolo[1,5-a]pyridin-2-amine FORMUL 88A C23 H23 N5 O3 S1 RESIDUE 88N 62 CONECT C23 3 C24 C22 H23 CONECT C27 3 C26 C22 H27 CONECT C24 3 C23 C25 H24 CONECT C26 3 C27 C25 H26 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C7 H6 CONECT C8 3 C7 C9 H8 CONECT C22 3 C23 C27 C21 CONECT C25 3 C24 C26 C28 CONECT C4 3 C5 C9 N3 CONECT C7 3 C6 C8 N11 CONECT C9 3 C8 C4 S10 CONECT C2 3 C1 N3 S10 CONECT C12 3 C14 N11 O13 CONECT C17 3 C19 N16 O18 CONECT C30 3 C29 O31 O32 CONECT C33 3 C29 O34 O35 CONECT C1 4 C2 H11C H12C H13C CONECT C21 4 C22 C20 H211 H212 CONECT C28 4 C25 C29 H281 H282 CONECT C14 4 C12 C15 H141 H142 CONECT C19 4 C17 C20 H191 H192 CONECT C20 4 C21 C19 H201 H202 CONECT C15 4 C14 N16 H151 H152 CONECT C29 4 C30 C33 C28 H29 CONECT N3 2 C4 C2 CONECT N11 3 C7 C12 H11 CONECT N16 3 C17 C15 H16 CONECT O13 1 C12 CONECT O18 1 C17 CONECT O31 1 C30 CONECT O34 1 C33 CONECT O32 2 C30 H32 CONECT O35 2 C33 H35 CONECT S10 2 C9 C2 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H11 1 N11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H16 1 N16 CONECT H29 1 C29 CONECT H32 1 O32 CONECT H35 1 O35 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 END HET 88N 62 HETNAM 88N {4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXO HETNAM 2 88N PROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID FORMUL 88N C25 H27 N3 O6 S1 RESIDUE 88Q 40 CONECT O5 2 C11 H5 CONECT C11 4 O5 C10 H111 H112 CONECT C10 4 C11 C9 O4 C12 CONECT C9 4 C10 C8 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT O4 2 C10 H4 CONECT C12 4 C10 O6 H121 H122 CONECT O6 2 C12 C7 CONECT C7 4 C8 O6 C5 H7 CONECT C5 4 C7 O3 C4 HA CONECT O3 2 C5 C6 CONECT C6 4 O3 C2 H61C H62C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C6 C3 O2 C1 CONECT O2 2 C2 H2 CONECT C1 4 C2 O1 H11C H12C CONECT O1 2 C1 H1 CONECT H5 1 O5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H4 1 O4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H7 1 C7 CONECT HA 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 O2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H1 1 O1 END HET 88Q 40 HETNAM 88Q 1,5:6,10-dianhydro-3,4,7,8-tetradeoxy-2,9-bis-C-(hydrox HETNAM 2 88Q ymethyl)-L-manno-decitol FORMUL 88Q C12 H22 O6 RESIDUE 88R 32 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 O9 CONECT O9 2 C8 C10 CONECT C10 4 O9 H101 H102 H103 CONECT C11 4 C6 C12 H111 H112 CONECT C12 4 C11 C13 C16 H12 CONECT C13 3 C12 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 H15 CONECT C16 3 C12 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 H18 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H15 1 O15 CONECT H18 1 O18 END HET 88R 32 HETNAM 88R 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID FORMUL 88R C12 H14 O6 RESIDUE 88S 33 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C7 H6 CONECT C8 3 C7 C9 H8 CONECT C4 3 C5 C9 N3 CONECT C7 3 C6 C8 N11 CONECT C9 3 C8 C4 S10 CONECT C2 3 C1 N3 S10 CONECT C12 3 C14 N11 O13 CONECT C17 3 N19 N16 O18 CONECT C1 4 C2 H11C H12C H13C CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 N16 H151 H152 CONECT N3 2 C4 C2 CONECT N19 3 C17 H191 H192 CONECT N11 3 C7 C12 H11 CONECT N16 3 C17 C15 H16 CONECT O13 1 C12 CONECT O18 1 C17 CONECT S10 2 C9 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H11 1 N11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H16 1 N16 CONECT H151 1 C15 CONECT H152 1 C15 END HET 88S 33 HETNAM 88S N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE FORMUL 88S C12 H14 N4 O2 S1 RESIDUE 88V 61 CONECT C23 3 C24 C22 H23 CONECT C27 3 C26 C22 H27 CONECT C24 3 C23 C25 H24 CONECT C26 3 C27 C25 H26 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C7 H6 CONECT C8 3 C7 C9 H8 CONECT C22 3 C23 C27 C21 CONECT C25 3 C24 C26 C28 CONECT C4 3 C5 C9 N3 CONECT C7 3 C6 C8 N11 CONECT C9 3 C8 C4 S10 CONECT C2 3 C1 N3 S10 CONECT C12 3 C14 N11 O13 CONECT C30 3 C29 O31 O32 CONECT C33 3 C29 O34 O35 CONECT C17 3 N19 N16 O18 CONECT C1 4 C2 H11C H12C H13C CONECT C21 4 C22 C20 H211 H212 CONECT C28 4 C25 C29 H281 H282 CONECT C14 4 C12 C15 H141 H142 CONECT C20 4 C21 N19 H201 H202 CONECT C15 4 C14 N16 H151 H152 CONECT C29 4 C30 C33 C28 H29 CONECT N3 2 C4 C2 CONECT N11 3 C7 C12 H11 CONECT N19 3 C17 C20 H19 CONECT N16 3 C17 C15 H16 CONECT O13 1 C12 CONECT O31 1 C30 CONECT O34 1 C33 CONECT O18 1 C17 CONECT O32 2 C30 H32 CONECT O35 2 C33 H35 CONECT S10 2 C9 C2 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H11 1 N11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H29 1 C29 CONECT H32 1 O32 CONECT H35 1 O35 CONECT H19 1 N19 CONECT H16 1 N16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 END HET 88V 61 HETNAM 88V (4-{2-[({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OX HETNAM 2 88V OPROPYL}CARBAMOYL)AMINO]ETHYL}BENZYL)PROPANEDIOIC ACID FORMUL 88V C24 H26 N4 O6 S1 RESIDUE 88W 39 CONECT C1 4 C2 H11C H12C H13C CONECT C14 3 C13 C15 H14 CONECT C13 3 C14 C12 H13 CONECT C2 4 C1 N3 H21 H22 CONECT C17 3 C12 C16 H17 CONECT C15 3 C14 C16 N20 CONECT C12 3 C13 C17 N11 CONECT C16 3 C17 C15 S18 CONECT C19 3 C21 N20 S18 CONECT C9 3 C8 N11 O10 CONECT C4 3 N3 N6 O5 CONECT C21 4 C19 H211 H212 H213 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 N6 H71C H72C CONECT N20 2 C15 C19 CONECT N3 3 C2 C4 H3 CONECT N11 3 C12 C9 H11 CONECT N6 3 C4 C7 H6 CONECT O10 1 C9 CONECT O5 1 C4 CONECT S18 2 C16 C19 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H6 1 N6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H3 1 N3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET 88W 39 HETSYN 88W 3-(ETHYLCARBAMOYLAMINO)-N-(2-METHYL-1,3-BENZOTHIAZOL-6- HETNAM 88W N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl HETNAM 2 88W )-beta-alaninamide FORMUL 88W C14 H18 N4 O2 S1 RESIDUE 88X 33 CONECT CAA 3 CAB NAD OAJ CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB NAF CAN CONECT NAD 2 CAA CAE CONECT CAE 3 NAD NAF NAI CONECT NAF 3 CAC CAE CAG CONECT CAG 3 NAF CAH HAG CONECT CAH 3 CAG NAI CAK CONECT NAI 3 CAE CAH HNAI CONECT OAJ 1 CAA CONECT CAK 3 CAH CAL OAM CONECT CAL 3 CAK CAP CAT CONECT OAM 1 CAK CONECT CAN 4 CAC CAO H1AN H2AN CONECT CAO 4 CAN H1AO H2AO H3AO CONECT CAP 3 CAL CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAL CAS HAT CONECT HAB 1 CAB CONECT HAG 1 CAG CONECT HNAI 1 NAI CONECT H1AN 1 CAN CONECT H2AN 1 CAN CONECT H1AO 1 CAO CONECT H2AO 1 CAO CONECT H3AO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT END HET 88X 33 HETNAM 88X 5-ethyl-2-(phenylcarbonyl)imidazo[1,2-a]pyrimidin-7(1H) HETNAM 2 88X -one FORMUL 88X C15 H13 N3 O2 RESIDUE 88Z 80 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 O13 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT N7 2 C4 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 O14 CONECT O11 2 C1 C12 CONECT C12 4 O11 H12 H12A H12B CONECT O13 2 C2 C23 CONECT O14 2 C10 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 F21 CONECT F21 1 C20 CONECT N22 3 C18 C32 HN22 CONECT C23 4 O13 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 N26 H25 H25A CONECT N26 3 C25 C27 C31 CONECT C27 4 N26 C28 H27 H27A CONECT C28 4 C27 O29 H28 H28A CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 H30 H30A CONECT C31 4 N26 C30 H31 H31A CONECT C32 3 N22 C33 O36 CONECT C33 4 C32 C34 C45 C46 CONECT C34 3 C33 N35 O37 CONECT N35 3 C34 C38 HN35 CONECT O36 1 C32 CONECT O37 1 C34 CONECT C38 3 N35 C39 C43 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 F44 CONECT C42 3 C41 C43 H42 CONECT C43 3 C38 C42 H43 CONECT F44 1 C41 CONECT C45 4 C33 C46 H45 H45A CONECT C46 4 C33 C45 H46 H46A CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN35 1 N35 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 END HET 88Z 80 HETNAM 88Z N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)qu HETNAM 2 88Z inolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane HETNAM 3 88Z -1,1-dicarboxamide FORMUL 88Z C34 H34 F2 N4 O6 RESIDUE 891 47 CONECT C16 3 N15 N17 N19 CONECT C13 3 C11 C12 C14 CONECT C11 3 C13 C10 H11 CONECT C12 3 C13 N8 N17 CONECT C10 3 C11 O20 C9 CONECT C1 4 C2 C3 N19 H1 CONECT C2 4 C1 H2 H2A H2B CONECT C5 4 S4 H5 H5A H5B CONECT N8 3 C12 C9 C22 CONECT C3 4 C1 S4 H3 H3A CONECT F29 1 C25 CONECT C25 3 F29 C24 C26 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C21 H23 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 F28 C21 CONECT F28 1 C27 CONECT C21 3 C23 C27 O20 CONECT O20 2 C10 C21 CONECT C9 3 C10 N8 O18 CONECT O18 1 C9 CONECT C14 3 C13 N15 H14 CONECT N15 2 C16 C14 CONECT N17 2 C16 C12 CONECT C22 4 N8 H22 H22A H22B CONECT N19 3 C16 C1 HN19 CONECT S4 4 C5 C3 O6 O7 CONECT O6 1 S4 CONECT O7 1 S4 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN19 1 N19 END HET 891 47 HETNAM 891 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(m HETNAM 2 891 ethylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)- HETNAM 3 891 one FORMUL 891 C18 H18 F2 N4 O4 S1 RESIDUE 892 54 CONECT BR22 1 C13 CONECT C13 3 BR22 C14 C12 CONECT C14 3 C13 O20 C15 CONECT O20 2 C14 H20 CONECT C15 3 C14 BR21 C16 CONECT BR21 1 C15 CONECT C16 3 C15 C11 H16 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C03 CONECT C03 3 C11 O19 C9 CONECT O19 1 C03 CONECT C9 3 C03 C8 C5 CONECT C8 3 C9 C17 O7 CONECT C17 4 C8 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 O7 C3 CONECT O7 2 C8 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 S01 CONECT C1 3 C6 C2 H1 CONECT S01 4 C2 O01 O02 N01 CONECT O01 1 S01 CONECT O02 1 S01 CONECT N01 3 S01 C02 H01 CONECT C02 3 N01 C01 C04 CONECT C01 3 C02 C05 H2 CONECT C04 3 C02 C07 H04 CONECT C07 3 C04 C06 H07 CONECT C06 3 C07 C05 S02 CONECT C05 3 C01 C06 H05 CONECT S02 4 C06 O05 O03 N02 CONECT O05 1 S02 CONECT O03 1 S02 CONECT N02 3 S02 H021 H022 CONECT H20 1 O20 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H01 1 N01 CONECT H2 1 C01 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H05 1 C05 CONECT H021 1 N02 CONECT H022 1 N02 END HET 892 54 HETNAM 892 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6- HETNAM 2 892 SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE FORMUL 892 C23 H18 Br2 N2 O7 S2 RESIDUE 893 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O27 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O22 CONECT C6 3 C1 C5 H6 CONECT C9 4 C3 N1 H91 H92 CONECT N1 3 C9 C8 HN1 CONECT C8 3 N1 C14 O1 CONECT C14 3 C8 N16 C20 CONECT N16 2 C14 C17 CONECT C17 3 N16 C18 O36 CONECT C18 3 C17 C19 C34 CONECT C19 3 C18 C20 H19 CONECT C20 3 C14 C19 H20 CONECT O22 2 C5 C23 CONECT C23 4 O22 H231 H232 H233 CONECT O27 2 C2 C28 CONECT C28 4 O27 H281 H282 H283 CONECT C34 2 C18 N35 CONECT N35 1 C34 CONECT O36 2 C17 C37 CONECT C37 4 O36 C7 H371 H372 CONECT C7 4 C37 H71 H72 H73 CONECT O1 1 C8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N1 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET 893 44 HETSYN 893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE; 5 HETSYN 2 893 -CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBO HETSYN 3 893 XAMIDE HETNAM 893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARB HETNAM 2 893 OXAMIDE FORMUL 893 C18 H19 N3 O4 RESIDUE 894 52 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 S6 CONECT C9 4 C4 C6 H9C1 H9C2 CONECT S1 4 O2 O1 N1 C6 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT S6 2 C1 C4 CONECT C6 4 C9 S1 H6C1 H6C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 END HET 894 52 HETNAM 894 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH HETNAM 2 894 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFON HETNAM 3 894 AMIDE FORMUL 894 C17 H24 Cl1 N3 O5 S2 RESIDUE 895 50 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 S6 CONECT C9 3 C4 C6 H9 CONECT S1 4 O2 O1 N1 C6 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT S6 2 C1 C4 CONECT C6 3 C9 S1 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 C6 CONECT H9 1 C9 END HET 895 50 HETNAM 895 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH HETNAM 2 895 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFON HETNAM 3 895 AMIDE FORMUL 895 C17 H22 Cl1 N3 O5 S2 RESIDUE 896 55 CONECT O2 1 C21 CONECT C21 3 O2 N2 C17 CONECT N2 3 C21 C6 C22 CONECT C6 4 N2 C5 H6C1 H6C2 CONECT C5 4 C6 H5C1 H5C2 H5C3 CONECT C22 4 N2 C24 C23 H22 CONECT C24 4 C22 H241 H242 H243 CONECT C23 4 C22 H231 H232 H233 CONECT C17 3 C21 C16 C18 CONECT C16 3 C17 C14 H16 CONECT C14 3 C16 C15 O3 CONECT C15 3 C14 C19 H15 CONECT C19 3 C15 C20 C18 CONECT C20 4 C19 H201 H202 H203 CONECT C18 3 C17 C19 H18 CONECT O3 2 C14 C1 CONECT C1 4 O3 C7 H1C1 H1C2 CONECT C7 4 C1 C8 N3 H7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N3 3 C7 C9 H3 CONECT C9 3 N3 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N4 H11 CONECT N4 2 C11 C12 CONECT C12 3 N4 C13 H12 CONECT C13 3 C9 C12 H13 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H22 1 C22 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H3 1 N3 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 END HET 896 55 HETNAM 896 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAM HETNAM 2 896 INO)PROPYL]OXY}BENZAMIDE FORMUL 896 C21 H29 N3 O2 RESIDUE 897 71 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C7 4 C8 N3 C1 H7 CONECT N3 3 C7 C9 H3 CONECT C9 3 N3 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N4 H11 CONECT N4 2 C11 C12 CONECT C12 3 N4 C13 H12 CONECT C13 3 C9 C12 H13 CONECT C1 4 C7 O3 H1C1 H1C2 CONECT O3 2 C1 C14 CONECT C14 3 O3 C15 C16 CONECT C15 3 C14 C19 H15 CONECT C19 3 C15 C20 C18 CONECT C20 4 C19 H201 H202 H203 CONECT C18 3 C19 C17 H18 CONECT C16 3 C14 C17 H16 CONECT C17 3 C18 C16 C21 CONECT C21 3 C17 O2 N2 CONECT O2 1 C21 CONECT N2 3 C21 C22 C6 CONECT C22 4 N2 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT C6 4 N2 C5 H6C1 H6C2 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 3 C5 O1 N1 CONECT O1 1 C4 CONECT N1 3 C4 C3 H1 CONECT C3 4 N1 C25 C26 C2 CONECT C25 4 C3 H251 H252 H253 CONECT C26 4 C3 H261 H262 H263 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H7 1 C7 CONECT H3 1 N3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H1 1 N1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 END HET 897 71 HETNAM 897 N-[3-(TERT-BUTYLAMINO)-3-OXOPROPYL]-N-ISOPROPYL-3-METHY HETNAM 2 897 L-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE FORMUL 897 C26 H38 N4 O3 RESIDUE 898 53 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT S2 2 C1 C4 CONECT C4 3 C3 S2 C5 CONECT C5 3 C4 C6 H51C CONECT C6 3 C5 S1 H61C CONECT S1 4 C6 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C50 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C50 3 C12 O3 N2 CONECT O3 1 C50 CONECT N2 3 C14 C50 C15 CONECT C15 3 N2 C21 C22 CONECT C21 3 C15 F1 C24 CONECT F1 1 C21 CONECT C22 3 C15 C26 H22 CONECT C26 3 C22 C27 H26 CONECT C27 3 C26 C24 C28 CONECT C24 3 C21 C27 H24 CONECT C28 4 C27 C8 N3 H28 CONECT C8 4 C28 H81C H82C H83C CONECT N3 3 C28 C9 C7 CONECT C9 4 N3 H91C H92C H93C CONECT C7 4 N3 H71C H72C H73C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H61C 1 C6 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 END HET 898 53 HETNAM 898 (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIM HETNAM 2 898 ETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL] HETNAM 3 898 ETHENESULFONAMIDE FORMUL 898 C20 H23 Cl1 F1 N3 O3 S2 RESIDUE 89I 54 CONECT C1 3 N2 N6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C41 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 N6 N52 CONECT N6 2 C1 C5 CONECT C8 3 C4 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N43 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C18 3 N19 C23 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 N32 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 C42 CONECT C27 4 C28 N32 H271 H272 CONECT C28 4 C27 O29 H281 H282 CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C20 C27 C31 CONECT C41 2 C3 C42 CONECT C42 2 C23 C41 CONECT N43 3 C11 C44 C48 CONECT C44 4 N43 H441 H442 H443 CONECT C48 4 N43 H481 H482 H483 CONECT N52 3 C5 H521 H522 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H521 1 N52 CONECT H522 1 N52 END HET 89I 54 HETNAM 89I 5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN HETNAM 2 89I -3-YL)ETHYNYL]PYRIMIDIN-4-AMINE FORMUL 89I C23 H24 N6 O1 RESIDUE 89P 59 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C2 O5 C8 CONECT O5 2 C4 N6 CONECT N6 2 O5 C7 CONECT C7 3 N6 C8 C30 CONECT C8 3 C4 C7 C9 CONECT C9 4 C8 O10 H9 H9A CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C26 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C25 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C26 CONECT C26 3 C17 C25 H26 CONECT C27 3 C22 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 HO29 CONECT C30 3 C7 C31 C36 CONECT C31 3 C30 CL32 C33 CONECT CL32 1 C31 CONECT C33 3 C31 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C30 C35 CL37 CONECT CL37 1 C36 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HO29 1 O29 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 89P 59 HETNAM 89P 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol HETNAM 2 89P -4-yl]methoxy}phenyl)quinoline-2-carboxylic acid FORMUL 89P C29 H22 Cl2 N2 O4 RESIDUE 8AC 28 CONECT NAA 3 CAD HNAA HNAB CONECT OAB 1 CAK CONECT OAC 2 CAK HOAC CONECT CAD 4 NAA CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 3 OAB OAC CAJ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET 8AC 28 HETSYN 8AC 8-aminocaprylic acid HETNAM 8AC 8-aminooctanoic acid FORMUL 8AC C8 H17 N1 O2 RESIDUE 8AD 49 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 C11 C13 N9 CONECT N10 2 C12 C14 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT N9 3 C9 H9A H9B CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HD1 CONECT ND2 3 CD5 CD7 CD8 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 CD4 HD31 HD32 CONECT CD4 4 CD3 CD5 HD41 HD42 CONECT CD5 4 ND2 CD4 HD51 HD52 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9A 1 N9 CONECT H9B 1 N9 CONECT HD1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET 8AD 49 HETNAM 8AD 9-AMINO-(N-(2-DIMETHYLAMINO)BUTYL)ACRIDINE-4-CARBOXAMID HETNAM 2 8AD E FORMUL 8AD C20 H24 N4 O1 RESIDUE 8AG 68 CONECT P 4 O2P O1P O3P O5' CONECT O2P 1 P CONECT O1P 2 P H1P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3A CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21N H22N CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 H7 CONECT C8 4 N9 N7 N29 H88 CONECT N29 3 C8 C30 C32 CONECT C30 3 N29 C45 O44 CONECT C45 4 C30 H451 H452 H453 CONECT O44 1 C30 CONECT C32 3 N29 C31 C33 CONECT C31 3 C32 C36 H31 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 C34 C1 CONECT C34 3 C35 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C1 3 C35 C39 HA CONECT C39 3 C1 C38 C43 CONECT C38 3 C39 C37 C40 CONECT C37 3 C34 C38 H37 CONECT C43 3 C39 C42 H43 CONECT C42 3 C43 C41 H42 CONECT C40 3 C38 C41 H40 CONECT C41 3 C42 C40 H41 CONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H1 1 N1 CONECT H7 1 N7 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H36 1 C36 CONECT HA 1 C1 CONECT H37 1 C37 CONECT H43 1 C43 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H3A 1 O3' CONECT H41 1 C41 CONECT H88 1 C8 CONECT H3P 1 O3P END HET 8AG 68 HETNAM 8AG 8-[ACETYL(ANTHRACEN-2-YL)AMINO]-2'-DEOXYGUANOSINE 5'-(D HETNAM 2 8AG IHYDROGEN PHOSPHATE) FORMUL 8AG C26 H27 N6 O8 P1 RESIDUE 8AN 38 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' N3' H3' CONECT N3' 3 C3' HN3' HN3A CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HN3' 1 N3' CONECT HN3A 1 N3' END HET 8AN 38 HETNAM 8AN 3'-amino-3'-deoxyadenosine 5'-(dihydrogen phosphate) FORMUL 8AN C10 H15 N6 O6 P1 RESIDUE 8AP 28 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 8AP 28 HETNAM 8AP N~3~-BENZYLPYRIDINE-2,3-DIAMINE FORMUL 8AP C12 H13 N3 RESIDUE 8AR 6 CONECT AS 4 O1 O2 O3 O4 CONECT O1 1 AS CONECT O2 2 AS HO2 CONECT O3 1 AS CONECT O4 1 AS CONECT HO2 1 O2 END HET 8AR 6 HETNAM 8AR hydrogen arsenate FORMUL 8AR As1 H1 O4 2- RESIDUE 8AW 70 CONECT O06 1 C05 CONECT C05 3 O06 C03 N07 CONECT C03 4 C05 C02 C04 H1 CONECT C02 4 C03 C01 H2 H3 CONECT C01 4 C02 H4 H5 H6 CONECT C04 4 C03 H7 H8 H9 CONECT N07 3 C05 C08 H10 CONECT C08 4 N07 C29 C09 H11 CONECT C29 4 C08 C30 H12 H13 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H14 CONECT C32 3 C31 C33 H15 CONECT C33 3 C32 C34 H16 CONECT C34 3 C33 C35 H17 CONECT C35 3 C30 C34 H18 CONECT C09 4 C08 C10 H19 H20 CONECT C10 4 C09 C11 H21 H22 CONECT C11 4 C10 C12 N19 H23 CONECT C12 4 C11 C13 H24 H25 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H26 CONECT C15 3 C14 C16 H27 CONECT C16 3 C15 C17 H28 CONECT C17 3 C16 C18 H29 CONECT C18 3 C13 C17 H30 CONECT N19 3 C11 C20 H31 CONECT C20 3 N19 O21 O22 CONECT O21 1 C20 CONECT O22 2 C20 C23 CONECT C23 4 O22 C24 H32 H33 CONECT C24 3 C23 C25 S28 CONECT C25 3 C24 N26 H34 CONECT N26 2 C25 C27 CONECT C27 3 N26 S28 H35 CONECT S28 2 C24 C27 CONECT H1 1 C03 CONECT H2 1 C02 CONECT H3 1 C02 CONECT H4 1 C01 CONECT H5 1 C01 CONECT H6 1 C01 CONECT H7 1 C04 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 N07 CONECT H11 1 C08 CONECT H12 1 C29 CONECT H13 1 C29 CONECT H14 1 C31 CONECT H15 1 C32 CONECT H16 1 C33 CONECT H17 1 C34 CONECT H18 1 C35 CONECT H19 1 C09 CONECT H20 1 C09 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C11 CONECT H24 1 C12 CONECT H25 1 C12 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C17 CONECT H30 1 C18 CONECT H31 1 N19 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H34 1 C25 CONECT H35 1 C27 END HET 8AW 70 HETNAM 8AW 1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutano HETNAM 2 8AW yl]amino}-1,6-diphenylhexan-2-yl]carbamate FORMUL 8AW C28 H35 N3 O3 S1 RESIDUE 8AX 56 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C3' H08 H08A CONECT O09 2 C10 C4' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 F15 F16 C21 CONECT F15 1 C14 CONECT F16 1 C14 CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 CL23 C24 CONECT CL23 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 C08 C2' C4' H3' CONECT C4' 4 O09 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 8AX 56 HETNAM 8AX 6-{[(3R,4R)-4-(2-{[2-(3-chlorophenyl)-2,2-difluoroethyl HETNAM 2 8AX ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2 HETNAM 3 8AX -amine FORMUL 8AX C21 H27 Cl1 F2 N4 O1 RESIDUE 8BA 38 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H1 H2 CONECT C4' 4 C5' O4' C3' H3 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H4 CONECT O3' 2 C3' H5 CONECT C2' 4 C3' C1' H6 H7 CONECT C1' 4 O4' C2' N9 H8 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 BR CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H9 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT OP1 2 P H10 CONECT OP2 2 P H11 CONECT N6 3 C6 H12 H13 CONECT BR 1 C8 CONECT H1 1 C5' CONECT H2 1 C5' CONECT H3 1 C4' CONECT H4 1 C3' CONECT H5 1 O3' CONECT H6 1 C2' CONECT H7 1 C2' CONECT H8 1 C1' CONECT H9 1 C2 CONECT H10 1 OP1 CONECT H11 1 OP2 CONECT H12 1 N6 CONECT H13 1 N6 CONECT OP3 2 P H15 CONECT H14 1 P CONECT H15 1 OP3 END HET 8BA 38 HETNAM 8BA 8-bromo-deoxyadenosine-5'-monophosphate FORMUL 8BA C10 H15 Br1 N5 O6 P1 RESIDUE 8BB 32 CONECT N 3 CA HN H2 CONECT N1 3 CA C88 HN1 CONECT CA 3 N N1 CB CONECT CB 3 CA SG HB CONECT SG 2 CB HSG CONECT C88 3 N1 O89 C94 CONECT O89 1 C88 CONECT C90 4 C91 C95 H90 H90A CONECT C91 4 C90 C92 C96 H91 CONECT C92 4 C91 C93 H92 H92A CONECT C93 4 C92 C94 H93 H93A CONECT C94 4 C88 C93 C95 H94 CONECT C95 4 C90 C94 H95 H95A CONECT C96 3 C91 O97 O98 CONECT O97 1 C96 CONECT O98 2 C96 HO98 CONECT HN 1 N CONECT H2 1 N CONECT HN1 1 N1 CONECT HB 1 CB CONECT HSG 1 SG CONECT H90 1 C90 CONECT H90A 1 C90 CONECT H91 1 C91 CONECT H92 1 C92 CONECT H92A 1 C92 CONECT H93 1 C93 CONECT H93A 1 C93 CONECT H94 1 C94 CONECT H95 1 C95 CONECT H95A 1 C95 CONECT HO98 1 O98 END HET 8BB 32 HETNAM 8BB trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclo HETNAM 2 8BB hexanecarboxylic acid FORMUL 8BB C10 H16 N2 O3 S1 RESIDUE 8BD 29 CONECT CAA 4 OAL HAA HAAA HAAB CONECT OAL 2 CAA CAP CONECT CAP 3 OAL CAH CAO CONECT CAH 3 CAP CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAO HAG CONECT CAO 3 CAP CAG CAD CONECT CAD 3 CAO NAK HAD CONECT NAK 2 CAD OAM CONECT OAM 2 NAK CAI CONECT CAI 4 OAM CAJ HAI HAIA CONECT CAJ 4 CAI CAN HAJ HAJA CONECT CAN 3 CAJ OAC OAB CONECT OAC 2 CAN HOAC CONECT OAB 1 CAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HOAC 1 OAC END HET 8BD 29 HETSYN 8BD (E)-3-(2-methoxybenzylideneaminooxy)propanoic acid HETNAM 8BD 3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propan HETNAM 2 8BD oic acid FORMUL 8BD C11 H13 N1 O4 RESIDUE 8BR 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 BR8 N7 CONECT BR8 1 C8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 8BR 37 HETNAM 8BR 8-BROMO-ADENOSINE-5'-MONOPHOSPHATE FORMUL 8BR C10 H13 Br1 N5 O7 P1 RESIDUE 8BX 56 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C3' H08 H08A CONECT O09 2 C10 C4' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 F15 F16 C21 CONECT F15 1 C14 CONECT F16 1 C14 CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 CL22 C23 CONECT CL22 1 C22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 C08 C2' C4' H3' CONECT C4' 4 O09 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 8BX 56 HETNAM 8BX 6-{[(3R,4R)-4-(2-{[2-(2-chlorophenyl)-2,2-difluoroethyl HETNAM 2 8BX ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2 HETNAM 3 8BX -amine FORMUL 8BX C21 H27 Cl1 F2 N4 O1 RESIDUE 8C5 70 CONECT C01 4 O02 H01 H01A H01B CONECT O02 2 C01 N03 CONECT N03 3 O02 C04 HN03 CONECT C04 3 N03 O05 C06 CONECT O05 1 C04 CONECT C06 3 C04 C07 C15 CONECT C07 3 C06 N08 H07 CONECT N08 3 C07 C09 C31 CONECT C09 3 N08 N10 C14 CONECT N10 2 C09 C11 CONECT C11 3 N10 N12 N17 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 H13 CONECT C14 3 C09 C13 C15 CONECT C15 3 C06 C14 O16 CONECT O16 1 C15 CONECT N17 3 C11 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 C21 C25 H24 H24A CONECT C25 4 C24 N26 H25 H25A CONECT N26 3 C25 C27 C30 CONECT C27 4 N26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 N26 C29 H30 H30A CONECT C31 4 N08 C32 C36 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C31 C35 H36 H36A CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT HN03 1 N03 CONECT H07 1 C07 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35A 1 C35 CONECT H36A 1 C36 END HET 8C5 70 HETNAM 8C5 8-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylet HETNAM 2 8C5 hyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6- HETNAM 3 8C5 carboxamide FORMUL 8C5 C27 H34 N6 O3 RESIDUE 8CA 42 CONECT O1 1 C7 CONECT C7 3 O1 O2 C1 CONECT O2 2 C7 HO2 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 C6 CONECT C8 3 C5 C13 C9 CONECT C13 4 C8 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C9 H10 H10A CONECT C9 3 C8 C10 N1 CONECT N1 3 C9 C6 C20 CONECT C6 3 C1 C5 N1 CONECT C20 4 N1 C19 H20 H20A CONECT C19 3 C20 C18 C14 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C19 C15 H14 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 END HET 8CA 42 HETNAM 8CA 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic a HETNAM 2 8CA cid FORMUL 8CA C20 H19 N1 O2 RESIDUE 8CL 12 CONECT CL6 1 C1 CONECT C1 3 CL6 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 8CL 12 HETNAM 8CL chlorobenzene FORMUL 8CL C6 H5 Cl1 RESIDUE 8CM 18 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C1A O8 CONECT C1A 3 C8 C4A O1 CONECT C4A 3 C5 C1A C4 CONECT C4 3 C4A C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O1 O2 CONECT O1 2 C1A C2 CONECT O2 1 C2 CONECT O8 2 C8 HO8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO8 1 O8 END HET 8CM 18 HETSYN 8CM 8-HYDROXY-2H-CHROMENE-2-ONE HETNAM 8CM 8-HYDROXYCOUMARIN FORMUL 8CM C9 H6 O3 RESIDUE 8CS 35 CONECT O4' 1 C4' CONECT C4' 3 O4' C4A N3' CONECT C4A 3 C4' N5' C4B CONECT N5' 3 C4A C6' HN5' CONECT N3' 3 C4' C2' HN3' CONECT C2' 3 N3' N2' N1' CONECT N2' 3 C2' H2'1 H2'2 CONECT N1' 2 C2' C4B CONECT C4B 3 C4A N1' N8' CONECT N8' 3 C4B C7 HN8' CONECT C7 4 N8' C6' O9' H7 CONECT C6' 4 N5' C7 C7' H6' CONECT C7' 3 C6' O10 C8' CONECT O10 1 C7' CONECT C8' 4 C7' O3 C9' H8' CONECT O3 2 C8' P CONECT O9' 2 C7 C9' CONECT C9' 4 C8' O9' C10 H9' CONECT C10 4 C9' O1 H101 H102 CONECT O1 2 C10 P CONECT P 4 O3 O1 O2 O4 CONECT O2 1 P CONECT O4 2 P HO4 CONECT HN3' 1 N3' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H7 1 C7 CONECT H6' 1 C6' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO4 1 O4 CONECT HN5' 1 N5' CONECT HN8' 1 N8' END HET 8CS 35 HETNAM 8CS (2R,4AR,5AR,11AR,12AS)-8-AMINO-2-HYDROXY-4A,5A,9,11,11A HETNAM 2 8CS ,12A-HEXAHYDRO[1,3,2]DIOXAPHOSPHININO[4',5':5,6]PYRANO[ HETNAM 3 8CS 3,2-G]PTERIDINE-10,12(4H,6H)-DIONE 2-OXIDE FORMUL 8CS C10 H12 N5 O7 P1 RESIDUE 8CX 56 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 F5 C11 H4 CONECT F5 1 C4 CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET 8CX 56 HETNAM 8CX 6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-2-(3-fluorophenyl)ethy HETNAM 2 8CX l]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin- HETNAM 3 8CX 2-amine FORMUL 8CX C21 H28 F2 N4 O1 RESIDUE 8DA 34 CONECT O19 2 C5' H19 CONECT C5' 4 O19 C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 N7 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N9 N7 O18 CONECT O18 1 C8 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 3 C6 C2 HN1 CONECT C2 4 N3 N1 H21 H22 CONECT H19 1 O19 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN7 1 N7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 END HET 8DA 34 HETNAM 8DA 8-OXODEOXYADENOSINE FORMUL 8DA C10 H15 N5 O4 RESIDUE 8DD 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN7 1 N7 CONECT H1' 1 C1' CONECT HO1B 1 O1B CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO2A 1 O2A CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 8DD 42 HETNAM 8DD 8-oxo-7,8-dihydro-2'-deoxy-adenosine-5'-diphosphate FORMUL 8DD C10 H15 N5 O10 P2 RESIDUE 8DG 48 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG H3G CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 O8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 CONECT HOG2 1 O2G CONECT H3G 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 8DG 48 HETNAM 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE FORMUL 8DG C10 H16 N5 O14 P3 RESIDUE 8DQ 41 CONECT O 1 C CONECT C 3 O C8 C1 CONECT C8 3 C C7 C3 CONECT C7 3 C8 C6 H1 CONECT C6 3 C7 C5 H2 CONECT C5 3 C6 C4 H3 CONECT C3 3 C8 C4 O1 CONECT C4 3 C5 C3 C9 CONECT C9 3 C4 C14 C10 CONECT C14 3 C9 C13 H4 CONECT C13 3 C14 C12 H5 CONECT C12 3 C13 C11 H6 CONECT C11 3 C12 C10 H7 CONECT C10 3 C9 C11 H8 CONECT O1 2 C3 C2 CONECT C2 3 O1 C1 N CONECT C1 3 C C2 H9 CONECT N 3 C2 C18 C15 CONECT C18 4 N C17 H10 H11 CONECT C17 4 C18 N1 H12 H13 CONECT N1 3 C17 C16 H14 CONECT C16 4 N1 C15 H16 H17 CONECT C15 4 N C16 H18 H19 CONECT H1 1 C7 CONECT H2 1 C6 CONECT H3 1 C5 CONECT H4 1 C14 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C11 CONECT H8 1 C10 CONECT H9 1 C1 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 N1 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C15 CONECT H19 1 C15 END HET 8DQ 41 HETNAM 8DQ 8-phenyl-2-piperazin-1-yl-chromen-4-one FORMUL 8DQ C19 H18 N2 O2 RESIDUE 8DR 51 CONECT C 3 O CA OXT CONECT N 3 CA CAY HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT OAD 1 CAY CONECT OAE 1 SBF CONECT OAF 1 SBF CONECT CAH 3 CAJ CAL HAH CONECT CAI 3 CAK SAV HAI CONECT CAJ 3 CAH CBA HAJ CONECT CAK 3 CAI CAZ HAK CONECT CAL 3 CAH CBC HAL CONECT NAP 2 SAU CBC CONECT NAQ 2 SAU CBD CONECT NAT 3 CAZ SBF HNAT CONECT SAU 2 NAP NAQ CONECT SAV 2 CAI CBB CONECT CAY 3 N OAD CBB CONECT CAZ 3 CAK NAT CBB CONECT CBA 3 CAJ CBD SBF CONECT CBB 3 SAV CAY CAZ CONECT CBC 3 CAL NAP CBD CONECT CBD 3 NAQ CBA CBC CONECT SBF 4 OAE OAF NAT CBA CONECT NH1 3 CZ HNH1 HNHA CONECT NH2 2 CZ HNH2 CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAT 1 NAT CONECT HNH1 1 NH1 CONECT HNHA 1 NH1 CONECT HNH2 1 NH2 CONECT HOXT 1 OXT END HET 8DR 51 HETSYN 8DR (2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thi HETSYN 2 8DR ophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic a HETSYN 3 8DR cid HETNAM 8DR (S)-2-(3-(benzo[c][1,2,5]thiadiazole-4-sulfonamido)thio HETNAM 2 8DR phene-2-carboxamido)-5-guanidinopentanoic acid FORMUL 8DR C17 H19 N7 O5 S3 RESIDUE 8DX 36 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HOXT CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CAS HB HBA CONECT CAS 4 CB CAJ CAN OAL CONECT CAJ 4 CAS CAQ HAJ HAJA CONECT CAN 3 CAS OAC OAE CONECT OAC 2 CAN HOAC CONECT OAE 1 CAN CONECT OAL 2 CAS CAR CONECT CAR 4 OAL CAQ CAH HAR CONECT CAQ 4 CAJ CAR OAK HAQ CONECT CAH 4 CAR CAP HAH HAHA CONECT CAP 4 CAH OAF CAG HAP CONECT OAF 2 CAP HOAF CONECT CAG 4 CAP OAK HAG HAGA CONECT OAK 2 CAQ CAG CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HOAC 1 OAC CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAP 1 CAP CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAGA 1 CAG END HET 8DX 36 HETNAM 8DX (2R,3aR,6S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl] HETNAM 2 8DX -6-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-ca HETNAM 3 8DX rboxylic acid FORMUL 8DX C11 H17 N1 O7 RESIDUE 8E9 45 CONECT O16 1 C10 CONECT C10 3 O16 C14 C11 CONECT C14 3 C10 C5 C13 CONECT C5 3 C14 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C13 3 C14 C8 C9 CONECT C9 3 C13 O9 C12 CONECT O9 1 C9 CONECT C11 3 C10 C12 C4 CONECT C12 3 C9 C11 C1 CONECT C1 3 C12 N1 C2 CONECT N1 3 C1 H11N H12N CONECT C4 3 C11 C3 N4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 S2 CONECT S2 4 C2 OS2 OS1 OS3 CONECT OS2 1 S2 CONECT OS1 2 S2 HS1 CONECT OS3 1 S2 CONECT N4 3 C4 C1' H4 CONECT C1' 3 N4 C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C7' C2' CONECT C7' 4 C3' H7'1 H7'2 H7'3 CONECT C2' 3 C1' C3' H2' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H3 1 C3 CONECT H4 1 N4 CONECT HS1 1 OS1 CONECT H6' 1 C6' CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET 8E9 45 HETNAM 8E9 1-AMINO-4-(3-METHYLPHENYL)AMINO-9,10-DIOXO-9,10-DIHYDRO HETNAM 2 8E9 ANTHRACENE-2-SULFONATE FORMUL 8E9 C21 H16 N2 O5 S1 RESIDUE 8EP 37 CONECT OAC 2 CAN HOAC CONECT CAN 3 OAC OAE CAT CONECT OAE 1 CAN CONECT CAT 4 CAN CB OAL CAJ CONECT CB 4 CAT CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA HN HNA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT OAL 2 CAT CAS CONECT CAS 4 OAL CAQ CAR HAS CONECT CAQ 4 CAS OAG CAP HAQ CONECT OAG 2 CAQ HOAG CONECT CAP 4 CAQ OAF CAH HAP CONECT OAF 2 CAP HOAF CONECT CAH 4 CAP OAK HAH HAHA CONECT OAK 2 CAH CAR CONECT CAR 4 CAS OAK CAJ HAR CONECT CAJ 4 CAT CAR HAJ HAJA CONECT HOAC 1 OAC CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HAS 1 CAS CONECT HAQ 1 CAQ CONECT HOAG 1 OAG CONECT HAP 1 CAP CONECT HOAF 1 OAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAR 1 CAR CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET 8EP 37 HETNAM 8EP (2R,3aR,6R,7S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-prop HETNAM 2 8EP yl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyr HETNAM 3 8EP an-2-carboxylic acid FORMUL 8EP C11 H17 N1 O8 RESIDUE 8FG 65 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 N29 CONECT C31 3 C32 C36 H31 CONECT C32 3 C31 C33 N29 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C37 CONECT C35 3 C34 C36 C39 CONECT C36 3 C31 C35 H36 CONECT C37 4 C34 C38 H371 H372 CONECT C38 3 C37 C39 C40 CONECT C39 3 C35 C38 C43 CONECT C40 3 C38 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C39 C42 H43 CONECT N29 3 C8 C32 C30 CONECT C30 3 N29 O44 C45 CONECT O44 1 C30 CONECT C45 4 C30 H451 H452 H453 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 8FG 65 HETNAM 8FG N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-ACETYLAMINOFLUOR HETNAM 2 8FG ENE FORMUL 8FG C25 H25 N6 O8 P1 RESIDUE 8GD 43 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN7 1 N7 CONECT H1' 1 C1' CONECT HO1B 1 O1B CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO2A 1 O2A CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 8GD 43 HETSYN 8GD 8-oxo-7,8-dihydro-2'-deoxy-guanosine-5'-diphosphate HETNAM 8GD 2'-deoxy-8-oxoguanosine 5'-(trihydrogen diphosphate) FORMUL 8GD C10 H15 N5 O11 P2 RESIDUE 8GP 38 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 C8 CONECT O7 1 C7 CONECT C8 3 C7 O8 N2 CONECT O8 1 C8 CONECT N2 3 C8 C9 HN2 CONECT C9 4 N2 C10 C11 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C9 C10 H111 H112 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 END HET 8GP 38 HETNAM 8GP N-(BETA-D-GLUCOPYRANOSYL)-N'-CYCLOPROPYL OXALAMIDE FORMUL 8GP C11 H18 N2 O7 RESIDUE 8GT 49 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG H3G CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 O8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 CONECT HOG2 1 O2G CONECT H3G 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 8GT 49 HETNAM 8GT 8-OXO-GUANOSINE-5'-TRIPHOSPHATE FORMUL 8GT C10 H16 N5 O15 P3 RESIDUE 8H1 63 CONECT C1 4 O1 H1 H1A H1B CONECT N1 2 C7 C8 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C13 CONECT N2 2 C10 C11 CONECT O2 2 C13 C14 CONECT C3 3 C2 C4 H3 CONECT N3 3 C8 HN3 HN3A CONECT O3 2 C17 C20 CONECT C4 3 C3 C5 C11 CONECT N4 2 C18 C19 CONECT C5 3 C4 C6 C9 CONECT N5 3 C21 HN5 HN5A CONECT C6 3 C5 C7 H6 CONECT C7 3 N1 C6 C15 CONECT C8 3 N1 N3 C9 CONECT C9 3 C5 C8 C10 CONECT C10 3 N2 C9 H10 CONECT C11 3 N2 C4 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C2 O2 C12 CONECT C14 4 O2 H14 H14A H14B CONECT C15 3 C7 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 O3 C16 C18 CONECT C18 3 N4 C17 H18 CONECT C19 3 N4 C15 H19 CONECT C20 4 O3 C21 H20 H20A CONECT C21 4 N5 C20 C22 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 8H1 63 HETNAM 8H1 2-(5-{[(2S)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8, HETNAM 2 8H1 9-dimethoxybenzo[c][2,7]naphthyridin-4-amine FORMUL 8H1 C28 H27 N5 O3 RESIDUE 8H8 14 CONECT FAG 1 CAF CONECT CAF 3 FAG CAI CAB CONECT CAI 3 CAF CAH H1 CONECT CAH 3 CAI OAJ CAE CONECT OAJ 2 CAH H2 CONECT CAE 3 CAH CAA H3 CONECT CAA 3 CAE CAB H4 CONECT CAB 3 CAF CAA CAC CONECT CAC 2 CAB NAD CONECT NAD 1 CAC CONECT H1 1 CAI CONECT H2 1 OAJ CONECT H3 1 CAE CONECT H4 1 CAA END HET 8H8 14 HETNAM 8H8 2-fluoro-4-hydroxybenzonitrile FORMUL 8H8 C7 H4 F1 N1 O1 RESIDUE 8HC 21 CONECT O01 1 C02 CONECT C02 3 O01 O03 C04 CONECT O03 2 C02 H1 CONECT C04 3 C02 N05 C14 CONECT N05 2 C04 C06 CONECT C06 3 N05 C07 C11 CONECT C07 3 C06 C08 C13 CONECT C08 3 C07 C09 H081 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C06 C10 O12 CONECT O12 2 C11 H121 CONECT C13 3 C07 C14 H131 CONECT C14 3 C04 C13 H141 CONECT H1 1 O03 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H121 1 O12 CONECT H131 1 C13 CONECT H141 1 C14 END HET 8HC 21 HETNAM 8HC 8-hydroxyquinoline-2-carboxylic acid FORMUL 8HC C10 H7 N1 O3 RESIDUE 8HG 33 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 3 C5 C8 H13 CONECT C8 3 N7 O20 N9 CONECT O20 1 C8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H13 1 N7 END HET 8HG 33 HETNAM 8HG 2'-DEOXY-8-OXOGUANOSINE FORMUL 8HG C10 H13 N5 O5 RESIDUE 8HI 81 CONECT N1 3 C17 C16 HN1 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C H5 CONECT C6 3 C7 C3 C9 CONECT C7 3 C6 C26 N CONECT C8 3 N C9 C16 CONECT C10 3 C15 C9 C11 CONECT C13 3 C12 C14 H13 CONECT C15 3 C10 C14 H15 CONECT C17 3 N1 C22 C18 CONECT C20 3 C21 C19 S CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C24 4 C23 H24 H24A H24B CONECT C26 4 C7 C27 H26 H26A CONECT C28 4 C29 O3 C27 H28 CONECT O5 2 C32 HO5 CONECT C32 3 O5 O6 C31 CONECT O6 1 C32 CONECT C31 4 C32 C30 H31 H31A CONECT C30 4 C31 O4 C29 H30 CONECT O4 2 C30 HO4 CONECT C29 4 C28 C30 H29 H29A CONECT O3 2 C28 HO3 CONECT C27 4 C26 C28 H27 H27A CONECT C3 3 C4 C6 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C H1 CONECT C 3 C5 C1 F CONECT F 1 C CONECT N 3 C7 C8 C23 CONECT C23 4 C24 N C25 H23 CONECT C25 4 C23 H25 H25A H25B CONECT C9 3 C6 C8 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H14 CONECT C16 3 N1 C8 O CONECT O 1 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT S 4 C20 O1 O2 N2 CONECT O1 1 S CONECT O2 1 S CONECT N2 3 S HN2 HN2A CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT HO5 1 O5 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H30 1 C30 CONECT HO4 1 O4 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HO3 1 O3 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN2 1 N2 CONECT HN2A 1 N2 END HET 8HI 81 HETNAM 8HI (3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-pheny HETNAM 2 8HI l-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5- HETNAM 3 8HI dihydroxyheptanoic acid FORMUL 8HI C33 H36 F1 N3 O7 S1 RESIDUE 8HQ 21 CONECT OAB 1 CA0 CONECT OAA 2 CA0 HAA CONECT OAC 2 CAK HOC CONECT CAD 3 CAE CAH HAD CONECT CAE 3 CAD NAI HAE CONECT CAF 3 CAG CAK HAF CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAD CA0 CAM CONECT NAI 2 CAE CAN CONECT CAK 3 OAC CAF CAN CONECT CAL 3 CAG CAM HAL CONECT CA0 3 OAB OAA CAH CONECT CAM 3 CAH CAL CAN CONECT CAN 3 NAI CAK CAM CONECT HAA 1 OAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HOC 1 OAC END HET 8HQ 21 HETNAM 8HQ 8-hydroxyquinoline-4-carboxylic acid FORMUL 8HQ C10 H7 N1 O3 RESIDUE 8HX 16 CONECT N1 3 C2 C6 HAC CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 O8 N9 CONECT O8 2 C8 HAA CONECT N9 3 C4 C8 HAB CONECT HAC 1 N1 CONECT H1 1 N3 CONECT HAA 1 O8 CONECT HAB 1 N9 END HET 8HX 16 HETSYN 8HX 8-hydroxyxanthine HETNAM 8HX 8-hydroxy-3,9-dihydro-1H-purine-2,6-dione FORMUL 8HX C5 H4 N4 O3 RESIDUE 8I1 63 CONECT C1 4 O1 H1 H1A H1B CONECT N1 2 C7 C8 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C13 CONECT N2 2 C10 C11 CONECT O2 2 C13 C14 CONECT C3 3 C2 C4 H3 CONECT N3 3 C8 HN3 HN3A CONECT O3 2 C17 C20 CONECT C4 3 C3 C5 C11 CONECT N4 2 C18 C19 CONECT C5 3 C4 C6 C9 CONECT N5 3 C21 HN5 HN5A CONECT C6 3 C5 C7 H6 CONECT C7 3 N1 C6 C15 CONECT C8 3 N1 N3 C9 CONECT C9 3 C5 C8 C10 CONECT C10 3 N2 C9 H10 CONECT C11 3 N2 C4 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C2 O2 C12 CONECT C14 4 O2 H14 H14A H14B CONECT C15 3 C7 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 O3 C16 C18 CONECT C18 3 N4 C17 H18 CONECT C19 3 N4 C15 H19 CONECT C20 4 O3 C21 H20 H20A CONECT C21 4 N5 C20 C22 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 8I1 63 HETNAM 8I1 2-(5-{[(2R)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8, HETNAM 2 8I1 9-dimethoxybenzo[c][2,7]naphthyridin-4-amine FORMUL 8I1 C28 H27 N5 O3 RESIDUE 8ID 72 CONECT O7N 1 C7N CONECT C7N 3 O7N N7N C3N CONECT N7N 3 C7N H7N1 H7N2 CONECT C3N 3 C7N C4N C2N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 C5N N1N H6N CONECT C2N 3 C3N N1N H2N CONECT N1N 3 C6N C2N C1' CONECT C1' 4 N1N C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PN CONECT PN 4 O5' O1N O2N OPP CONECT O1N 2 PN HO1N CONECT O2N 1 PN CONECT OPP 2 PN PA CONECT PA 4 OPP O1A O2A O5B CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C4B C2B O3B H3B CONECT O3B 2 C3B HO3A CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A I8A N7A CONECT I8A 1 C8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C6A C2A CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H2N 1 C2N CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO1N 1 O1N CONECT HO1A 1 O1A CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A END HET 8ID 72 HETSYN 8ID 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R HETSYN 2 8ID ,3S,4R,5R)-5-(6-AMINO-8-IODO-9H-PURIN-9-YL)-3,4-DIHYDRO HETSYN 3 8ID XYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY} HETSYN 4 8ID (HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDRO HETSYN 5 8ID FURAN-2-YL]PYRIDINIUM HETNAM 8ID NICOTINAMIDE-8-IODO-ADENINE-DINUCLEOTIDE FORMUL 8ID C21 H27 I1 N7 O14 P2 1+ RESIDUE 8IG 16 CONECT I 1 C8 CONECT O6 1 C6 CONECT C8 3 I N9 N7 CONECT N9 3 C8 C4 HN9 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN11 CONECT C2 3 N2 N1 N3 CONECT N3 2 C2 C4 CONECT C4 3 N9 N3 C5 CONECT C5 3 C4 C6 N7 CONECT C6 3 O6 N1 C5 CONECT N7 2 C8 C5 CONECT HN9 1 N9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 END HET 8IG 16 HETNAM 8IG 8-IODO-GUANINE FORMUL 8IG C5 H4 I1 N5 O1 RESIDUE 8IN 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O22 CONECT N7 3 C3 C8 C15 CONECT C8 3 N7 C9 C14 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 H131 H132 CONECT C14 4 C8 H141 H142 H143 CONECT C15 4 N7 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O22 2 C6 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 P26 H251 H252 CONECT P26 4 C25 O27 O28 O29 CONECT O27 1 P26 CONECT O28 2 P26 H28 CONECT O29 2 P26 H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 CONECT H29 1 O29 END HET 8IN 54 HETNAM 8IN [3-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOX HETNAM 2 8IN Y)-PROPYL-]-PHOSPHONIC ACID FORMUL 8IN C21 H25 N2 O5 P1 RESIDUE 8IP 37 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 H21 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 END HET 8IP 37 HETNAM 8IP N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE FORMUL 8IP C17 H16 N4 RESIDUE 8JZ 20 CONECT OAC 1 CAH CONECT CAH 3 OAC CAB OAG CONECT CAB 4 CAH HAB HABA HABB CONECT OAG 2 CAH CAF CONECT CAF 4 OAG CAE HAF HAFA CONECT CAE 4 CAF CAD HAE HAEA CONECT CAD 4 CAE CAA HAD HADA CONECT CAA 4 CAD HAA HAAA HAAB CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA END HET 8JZ 20 HETNAM 8JZ butyl acetate FORMUL 8JZ C6 H12 O2 RESIDUE 8K6 56 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 8K6 56 HETSYN 8K6 N-Octadecane HETNAM 8K6 Octadecane FORMUL 8K6 C18 H38 RESIDUE 8LG 13 CONECT C7 3 C8 C3 H1 CONECT C8 3 C7 N5 H3 CONECT C3 3 C7 C1 H4 CONECT C1 3 C3 C2 O4 CONECT C2 3 C1 N5 O6 CONECT N5 2 C8 C2 CONECT O4 2 C1 H5 CONECT O6 2 C2 H2 CONECT H1 1 C7 CONECT H3 1 C8 CONECT H4 1 C3 CONECT H5 1 O4 CONECT H2 1 O6 END HET 8LG 13 HETNAM 8LG pyridine-2,3-diol FORMUL 8LG C5 H5 N1 O2 RESIDUE 8LI 26 CONECT S8 2 C59 HS8 CONECT N13 2 C56 C58 CONECT O14 2 C56 C57 CONECT O17 1 C55 CONECT O18 1 C57 CONECT C52 4 C53 H52 H52A H52B CONECT C53 4 C52 C54 C60 H53 CONECT C54 4 C53 H54 H54A H54B CONECT C55 3 O17 C56 C60 CONECT C56 3 N13 O14 C55 CONECT C57 3 O14 O18 C58 CONECT C58 3 N13 C57 C59 CONECT C59 3 S8 C58 OXT CONECT C60 4 C53 C55 H60 H60A CONECT OXT 2 C59 HXT CONECT HS8 1 S8 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT HXT 1 OXT END HET 8LI 26 HETNAM 8LI (4Z)-4-[hydroxy(sulfanyl)methylidene]-2-(3-methylbutano HETNAM 2 8LI yl)-1,3-oxazol-5(4H)-one FORMUL 8LI C9 H11 N1 O4 S1 RESIDUE 8M0 36 CONECT O1 1 MO1 CONECT O2 1 MO1 CONECT O3 2 MO1 MO3 CONECT O4 3 MO1 MO3 MO4 CONECT O5 4 MO1 MO2 MO4 MO8 CONECT O6 1 MO2 CONECT O7 2 MO2 MO4 CONECT O8 1 MO2 CONECT O9 1 MO3 CONECT O10 1 MO3 CONECT O11 4 MO4 MO6 MO7 MO8 CONECT O12 1 MO4 CONECT O13 1 MO5 CONECT O14 2 MO5 MO7 CONECT O15 1 MO5 CONECT O16 3 MO5 MO7 MO8 CONECT O17 2 MO6 MO7 CONECT O18 1 MO6 CONECT O19 1 MO6 CONECT O20 2 MO6 MO8 CONECT O21 1 MO7 CONECT O22 1 MO8 CONECT O23 1 MO7 CONECT O24 2 MO1 MO2 CONECT O25 3 MO2 MO5 MO8 CONECT O26 3 MO3 MO4 MO6 CONECT O27 1 MO3 CONECT O28 1 MO5 END HET 8M0 36 HETSYN 8M0 Octamolybdate [Mo(VI)8O28]8- HETNAM 8M0 bis(mu4-oxo)-tetrakis(mu3-oxo)-hexakis(mu2-oxo)-hexadec HETNAM 2 8M0 aoxo-octamolybdenum (VI) FORMUL 8M0 Mo8 O28 8- RESIDUE 8M5 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N19 CONECT C4 3 C3 C5 CAE CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C15 3 N19 CAE H15 CONECT C18 4 N19 H181 H182 H183 CONECT N19 3 C3 C15 C18 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 N35 CONECT C33 3 N35 O37 CAE CONECT N35 3 C29 C33 H35 CONECT O37 1 C33 CONECT CAE 3 C4 C15 C33 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H35 1 N35 END HET 8M5 33 HETNAM 8M5 1-methyl-N-phenyl-indole-3-carboxamide FORMUL 8M5 C16 H14 N2 O1 RESIDUE 8MC 27 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C C9 H2 H3 CONECT C9 3 CA C10 C8 CONECT C10 3 C9 C1 H4 CONECT C1 3 C10 O2 O3 CONECT O2 1 C1 CONECT C8 3 C9 C7 C2 CONECT C7 3 C8 C6 H5 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 O4 C4 CONECT O4 2 C5 C11 CONECT C11 4 O4 H7 H8 H9 CONECT C4 3 C5 C2 H10 CONECT C2 3 C8 C4 O3 CONECT O3 2 C1 C2 CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 C10 CONECT H5 1 C7 CONECT H6 1 C6 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C4 CONECT OXT 2 C H1 CONECT H1 1 OXT END HET 8MC 27 HETNAM 8MC (7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid FORMUL 8MC C12 H10 O5 RESIDUE 8ME 42 CONECT CAI 3 CAE CAT H1 CONECT CAE 3 CAI CAD H2 CONECT CAD 3 CAE CAH H3 CONECT CAH 3 CAD NAN H4 CONECT NAN 2 CAH CAT CONECT CAT 3 CAI NAN CAX CONECT CAX 4 CAT CAA NAP H5 CONECT CAA 4 CAX H6 H7 H8 CONECT NAP 3 CAX CAR H9 CONECT CAR 3 NAP OAB CAL CONECT OAB 1 CAR CONECT CAL 4 CAR CAM H10 H11 CONECT CAM 4 CAL CAS H12 H13 CONECT CAS 3 CAM NAO NAQ CONECT NAO 2 CAS CAV CONECT CAV 3 NAO CAJ CAW CONECT CAJ 3 CAV CAF H14 CONECT CAF 3 CAJ CAG H15 CONECT CAG 3 CAF CAK H16 CONECT CAK 3 CAG CAW H17 CONECT CAW 3 CAV CAK CAU CONECT CAU 3 CAW OAC NAQ CONECT OAC 1 CAU CONECT NAQ 3 CAS CAU H18 CONECT H1 1 CAI CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAH CONECT H5 1 CAX CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 NAP CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAJ CONECT H15 1 CAF CONECT H16 1 CAG CONECT H17 1 CAK CONECT H18 1 NAQ END HET 8ME 42 HETNAM 8ME 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin HETNAM 2 8ME -2-yl)ethyl]propanamide FORMUL 8ME C18 H18 N4 O2 RESIDUE 8MG 40 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P H3P CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 C CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT C 4 C8 HC1 HC2 HC3 CONECT OP1 1 P CONECT H3P 1 OP3 CONECT H2P 1 OP2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET 8MG 40 HETNAM 8MG 8-METHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL 8MG C11 H16 N5 O7 P1 RESIDUE 8MO 24 CONECT C1 3 C7 C8 C12 CONECT C2 3 C3 O2 H2 CONECT C3 3 C2 C9 H3 CONECT C4 4 O3 H41 H42 H43 CONECT C5 3 C6 O1 O4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 H7 CONECT C8 3 C1 C9 H8 CONECT C9 3 C3 C8 C10 CONECT C10 3 C9 C11 O2 CONECT C11 3 C10 C12 O3 CONECT C12 3 C1 C11 O1 CONECT O1 2 C5 C12 CONECT O2 2 C2 C10 CONECT O3 2 C4 C11 CONECT O4 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET 8MO 24 HETSYN 8MO 9-METHOXY-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE HETNAM 8MO METHOXSALEN FORMUL 8MO C12 H8 O4 RESIDUE 8MR 31 CONECT CAI 4 OAH HAI1 HAI2 HAI3 CONECT OAH 2 CAI CAG CONECT CAG 3 OAH CAQ CAF CONECT CAQ 3 CAG CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CAO HAE CONECT CAO 3 CAP CAE SAN CONECT SAN 4 CAO OAS OAD CAM CONECT OAS 1 SAN CONECT OAD 1 SAN CONECT CAM 4 SAN CAB CAL HAM CONECT CAB 4 CAM FA FB HAB CONECT FA 1 CAB CONECT FB 1 CAB CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT CAK 3 CAL OAR OAJ CONECT OAR 1 CAK CONECT OAJ 2 CAK HOAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAM 1 CAM CONECT HAB 1 CAB CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HOAJ 1 OAJ END HET 8MR 31 HETNAM 8MR (3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC HETNAM 2 8MR ACID FORMUL 8MR C11 H12 F2 O5 S1 RESIDUE 8NA 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 2 PA H1 CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H2 H3 CONECT C4B 4 C5B O4B C3B H4 CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H5 CONECT O3B 2 C3B H6 CONECT C2B 4 C3B O2B C1B H7 CONECT O2B 2 C2B H8 CONECT C1B 4 O4B C2B N9A H9 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H10 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H11 H12 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H13 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H15 H16 CONECT C4D 4 C5D O4D C3D H17 CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H18 CONECT O3D 2 C3D H19 CONECT C2D 4 C3D O2D C1D H20 CONECT O2D 2 C2D H21 CONECT C1D 4 O4D C2D N1N H22 CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H23 CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H24 H25 CONECT C4N 3 C3N C5N H26 CONECT C5N 3 C4N C6N H27 CONECT C6N 3 N1N C5N H28 CONECT H1 1 O1A CONECT H2 1 C5B CONECT H3 1 C5B CONECT H4 1 C4B CONECT H5 1 C3B CONECT H6 1 O3B CONECT H7 1 C2B CONECT H8 1 O2B CONECT H9 1 C1B CONECT H10 1 C8A CONECT H11 1 N6A CONECT H12 1 N6A CONECT H13 1 C2A CONECT H15 1 C5D CONECT H16 1 C5D CONECT H17 1 C4D CONECT H18 1 C3D CONECT H19 1 O3D CONECT H20 1 C2D CONECT H21 1 O2D CONECT H22 1 C1D CONECT H23 1 C2N CONECT H24 1 N7N CONECT H25 1 N7N CONECT H26 1 C4N CONECT H27 1 C5N CONECT H28 1 C6N END HET 8NA 71 HETSYN 8NA alpha-NAD HETNAM 8NA alpha-Diphosphopyridine nucleotide FORMUL 8NA C21 H27 N7 O14 P2 RESIDUE 8NC 62 CONECT S1 4 N4 O19 O20 C33 CONECT C2 4 C3 C5 C8 H2 CONECT C3 4 C2 C7 C9 H3 CONECT N4 3 S1 C8 C9 CONECT C5 3 C2 N12 O23 CONECT N6 3 C10 C11 C21 CONECT C7 3 C3 N14 O24 CONECT C8 4 C2 N4 H81C H82C CONECT C9 4 C3 N4 H91C H92C CONECT C10 3 N6 C25 O27 CONECT C11 3 N6 C13 C28 CONECT N12 3 C5 C15 H12 CONECT C13 3 C11 C16 H13 CONECT N14 3 C7 C22 H14 CONECT C15 3 N12 C16 C29 CONECT C16 3 C13 C15 F34 CONECT C17 3 C18 C26 F35 CONECT C18 3 C17 C22 H18 CONECT O19 1 S1 CONECT O20 1 S1 CONECT C21 3 N6 C30 H21 CONECT C22 3 N14 C18 C36 CONECT O23 1 C5 CONECT O24 1 C7 CONECT C25 3 C10 C31 H25 CONECT C26 3 C17 C32 O37 CONECT O27 1 C10 CONECT C28 3 C11 C29 H28 CONECT C29 3 C15 C28 H29 CONECT C30 3 C21 C31 H30 CONECT C31 3 C25 C30 H31 CONECT C32 3 C26 C36 H32 CONECT C33 4 S1 H331 H332 H333 CONECT F34 1 C16 CONECT F35 1 C17 CONECT C36 3 C22 C32 H36 CONECT O37 2 C26 C38 CONECT C38 4 O37 H381 H382 H383 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H12 1 N12 CONECT H21 1 C21 CONECT H14 1 N14 CONECT H25 1 C25 CONECT H13 1 C13 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H18 1 C18 CONECT H30 1 C30 CONECT H36 1 C36 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET 8NC 62 HETNAM 8NC (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC HETNAM 2 8NC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUOR HETNAM 3 8NC O-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} FORMUL 8NC C25 H24 F2 N4 O6 S1 RESIDUE 8NH 33 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C9 CONECT C3 3 C2 C4 C30 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C2 C7 C10 CONECT C10 2 C9 N11 CONECT N11 1 C10 CONECT N12 3 C4 C13 C27 CONECT C13 3 N12 N14 O29 CONECT N14 3 C13 C15 C22 CONECT C15 4 N14 C17 C27 H15 CONECT C17 4 C15 C19 O25 H17 CONECT C19 4 C17 C22 H191 H192 CONECT C22 4 N14 C19 H221 H222 CONECT O25 2 C17 HO25 CONECT C27 3 N12 C15 O28 CONECT O28 1 C27 CONECT O29 1 C13 CONECT C30 4 C3 H301 H302 H303 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO25 1 O25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET 8NH 33 HETNAM 8NH 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-P HETNAM 2 8NH YRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE FORMUL 8NH C14 H12 Cl1 N3 O3 RESIDUE 8NX 17 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 N10 CONECT N9 2 C4 C8 CONECT N10 3 C8 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN7 1 N7 END HET 8NX 17 HETSYN 8NX 8-nitro xanthine HETNAM 8NX 8-nitro-3,7-dihydro-1H-purine-2,6-dione FORMUL 8NX C5 H3 N5 O4 RESIDUE 8OD 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN7 1 N7 CONECT H1' 1 C1' CONECT HO1B 1 O1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2A 1 O2A CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 8OD 43 HETNAM 8OD [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dih HETNAM 2 8OD ydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate FORMUL 8OD C10 H15 N5 O11 P2 RESIDUE 8OG 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 O8 CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H7 1 N7 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET 8OG 38 HETSYN 8OG 8-OXO-7,8-DIHYDRO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE HETNAM 8OG 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL 8OG C10 H14 N5 O8 P1 RESIDUE 8OP 38 CONECT P 4 O1P O2P O3P O50 CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O50 2 P C50 CONECT C50 4 O50 C40 H50 H50A CONECT C40 4 C50 O40 C30 H40 CONECT O40 2 C40 C10 CONECT C30 4 C40 O30 C20 H30 CONECT O30 2 C30 HO30 CONECT C20 4 C30 O20 C10 H20 CONECT O20 2 C20 HO20 CONECT C10 4 O40 C20 N9 H10 CONECT N9 3 C10 C8 C4 CONECT C8 3 N9 O8 N7 CONECT O8 1 C8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO1P 1 O1P CONECT HO3P 1 O3P CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H40 1 C40 CONECT H30 1 C30 CONECT HO30 1 O30 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H10 1 C10 CONECT HN7 1 N7 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 END HET 8OP 38 HETNAM 8OP [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dih HETNAM 2 8OP ydroxy-oxolan-2-yl]methyl dihydrogen phosphate FORMUL 8OP C10 H14 N5 O8 P1 RESIDUE 8OX 33 CONECT O50 2 C50 HO50 CONECT C50 4 O50 C40 H50 H50A CONECT C40 4 C50 O40 C30 H40 CONECT O40 2 C40 C10 CONECT C30 4 C40 O30 C20 H30 CONECT O30 2 C30 HO30 CONECT C20 4 C30 O20 C10 H20 CONECT O20 2 C20 HO20 CONECT C10 4 O40 C20 N9 H10 CONECT N9 3 C10 C8 C4 CONECT C8 3 N9 O8 N7 CONECT O8 1 C8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO50 1 O50 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H40 1 C40 CONECT H30 1 C30 CONECT HO30 1 O30 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H10 1 C10 CONECT HN7 1 N7 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 END HET 8OX 33 HETSYN 8OX 8-oxoadenosine HETNAM 8OX 6-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethy HETNAM 2 8OX l)oxolan-2-yl]-7H-purin-8-one FORMUL 8OX C10 H13 N5 O5 RESIDUE 8P3 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C4 C8 C11 CONECT C11 4 N10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C13 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO20 1 O20 END HET 8P3 33 HETNAM 8P3 2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid FORMUL 8P3 C16 H13 N1 O3 RESIDUE 8PA 62 CONECT C1I 3 C1G C1N H1I CONECT C1G 3 C1I C1H H1G CONECT C1H 3 C1G N1K H1H CONECT N1K 2 C1H C1J CONECT C1J 3 N1K C1N H1J CONECT C1N 3 C1I C1J C1F CONECT C1F 3 C1N C1E H1F CONECT C1E 3 C1F C1M H1E CONECT C1M 4 C1E O1D C1Q H25 CONECT O1D 2 C1M H26 CONECT C1Q 3 C1M S1 N3 CONECT S1 2 C1Q C5 CONECT C5 3 S1 C6 C4 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O7 H7 H7A CONECT O7 2 C7 P1A CONECT P1A 4 O7 O2A O1A O3A CONECT O2A 2 P1A HO2A CONECT O1A 1 P1A CONECT O3A 2 P1A P1B CONECT P1B 4 O3A O2B O1B O3B CONECT O2B 1 P1B CONECT O1B 2 P1B HO1B CONECT O3B 2 P1B HO3B CONECT C4 3 C5 C4M N3 CONECT C4M 4 C4 H4M H4MA H4MB CONECT N3 3 C1Q C4 C7S CONECT C7S 4 N3 C5S H7S H7SA CONECT C5S 3 C7S C6S C4S CONECT C6S 3 C5S N1S H6S CONECT N1S 2 C6S C2S CONECT C2S 3 N1S C2M N3S CONECT C2M 4 C2S H2M H2MA H2MB CONECT N3S 2 C2S C4S CONECT C4S 3 C5S N3S N4S CONECT N4S 3 C4S HN4S HN4A CONECT H1I 1 C1I CONECT H1G 1 C1G CONECT H1H 1 C1H CONECT H1J 1 C1J CONECT H1F 1 C1F CONECT H1E 1 C1E CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT HO3B 1 O3B CONECT H4M 1 C4M CONECT H4MA 1 C4M CONECT H4MB 1 C4M CONECT H7S 1 C7S CONECT H7SA 1 C7S CONECT H6S 1 C6S CONECT H2M 1 C2M CONECT H2MA 1 C2M CONECT H2MB 1 C2M CONECT HN4S 1 N4S CONECT HN4A 1 N4S CONECT H25 1 C1M CONECT H26 1 O1D END HET 8PA 62 HETNAM 8PA 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-h HETNAM 2 8PA ydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1- HETNAM 3 8PA hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thia HETNAM 4 8PA zol-3-ium FORMUL 8PA C20 H26 N5 O8 P2 S1 1+ RESIDUE 8PC 36 CONECT CL1 1 C17 CONECT C17 3 CL1 C16 C22 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 CL2 C14 CONECT CL2 1 C15 CONECT C14 3 C15 C19 O13 CONECT C19 3 C14 C22 H19 CONECT C22 3 C17 C19 H22 CONECT O13 2 C14 C2 CONECT C2 3 O13 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O22 CONECT O22 2 C1 HO22 CONECT C7 4 C5 C23 H71 H72 CONECT C23 3 C7 N24 C28 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO22 1 O22 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 8PC 36 HETNAM 8PC 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL FORMUL 8PC C18 H13 Cl2 N1 O2 RESIDUE 8PE 121 CONECT P 4 O11 O12 O13 O14 CONECT N 3 C12 HN HNA CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 2 P C11 CONECT O14 2 P HO14 CONECT C11 4 O13 C12 H11 H11A CONECT C12 4 N C11 H12 H12A CONECT C1 4 O11 C2 H1 H1A CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H3 H3A CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C3A H39 H39A CONECT C3A 4 C39 C3B H3AA H3AB CONECT C3B 4 C3A C3C H3B H3BA CONECT C3C 4 C3B C3D H3C H3CA CONECT C3D 4 C3C C3E H3D H3DA CONECT C3E 4 C3D C3F H3E H3EA CONECT C3F 4 C3E C3G H3F H3FA CONECT C3G 4 C3F C3H H3G H3GA CONECT C3H 4 C3G C3I H3H H3HA CONECT C3I 4 C3H H3I H3IA H3IB CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C2A H29 H29A CONECT C2A 4 C29 C2B H2A H2AA CONECT C2B 4 C2A C2C H2B H2BA CONECT C2C 4 C2B C2D H2C H2CA CONECT C2D 4 C2C C2E H2D H2DA CONECT C2E 4 C2D H2E H2EA H2EB CONECT HN 1 N CONECT HNA 1 N CONECT HO14 1 O14 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H3AA 1 C3A CONECT H3AB 1 C3A CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H3D 1 C3D CONECT H3DA 1 C3D CONECT H3E 1 C3E CONECT H3EA 1 C3E CONECT H3F 1 C3F CONECT H3FA 1 C3F CONECT H3G 1 C3G CONECT H3GA 1 C3G CONECT H3H 1 C3H CONECT H3HA 1 C3H CONECT H3I 1 C3I CONECT H3IA 1 C3I CONECT H3IB 1 C3I CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H2E 1 C2E CONECT H2EA 1 C2E CONECT H2EB 1 C2E END HET 8PE 121 HETSYN 8PE 3-SN-PHOSPHATIDYLETHANOLAMINE HETNAM 8PE (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2- HETNAM 2 8PE (tetradecanoyloxy)propyl octadecanoate FORMUL 8PE C37 H74 N1 O8 P1 RESIDUE 8PG 56 CONECT CAA 4 CAJ HAA1 HAA2 HAA3 CONECT CAJ 4 CAA CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAO HAK1 HAK2 CONECT CAO 4 CAK CAR HAO1 HAO2 CONECT CAR 4 CAO CAV HAR1 HAR2 CONECT CAV 4 CAR OAE CAH HAV CONECT OAE 2 CAV HAE CONECT CAH 3 CAV CAI HAH CONECT CAI 3 CAH CAW HAI CONECT CAW 4 CAI CAG CAX HAW CONECT CAG 3 CAW CAF HAG CONECT CAF 3 CAG CAU HAF CONECT CAU 3 CAF OAC CAX CONECT OAC 1 CAU CONECT CAX 4 CAW CAU CAS HAX CONECT CAS 4 CAX CAP HAS1 HAS2 CONECT CAP 4 CAS CAM HAP1 HAP2 CONECT CAM 4 CAP CAL HAM1 HAM2 CONECT CAL 4 CAM CAN HAL1 HAL2 CONECT CAN 4 CAL CAQ HAN1 HAN2 CONECT CAQ 4 CAN CAT HAQ1 HAQ2 CONECT CAT 3 CAQ OAD OAB CONECT OAD 1 CAT CONECT OAB 2 CAT HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAV 1 CAV CONECT HAE 1 OAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAW 1 CAW CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAX 1 CAX CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAB 1 OAB END HET 8PG 56 HETSYN 8PG 8-ISO PROSTAGLANDIN A1 (8-ISO PGA1) HETNAM 8PG (8S,12S)-15S-HYDROXY-9-OXOPROSTA-10Z,13E-DIEN-1-OIC ACI HETNAM 2 8PG D FORMUL 8PG C20 H32 O4 RESIDUE 8PH 56 CONECT OAE 2 PAY H1 CONECT PAY 4 OAE OAF OAB CAX CONECT OAF 2 PAY H2 CONECT OAB 1 PAY CONECT CAX 4 PAY PAZ OAD CAU CONECT PAZ 4 CAX OAG OAH OAC CONECT OAG 1 PAZ CONECT OAH 1 PAZ CONECT OAC 2 PAZ H4 CONECT OAD 2 CAX H5 CONECT CAU 4 CAX NAW H6 H7 CONECT NAW 3 CAU CAK CAJ CONECT CAK 3 NAW NAV H8 CONECT CAJ 3 NAW CAI H9 CONECT CAI 3 CAJ NAV H10 CONECT NAV 3 CAK CAI CAT CONECT CAT 4 NAV CAS H11 H12 CONECT CAS 4 CAT CAR H13 H14 CONECT CAR 4 CAS CAQ H15 H16 CONECT CAQ 4 CAR CAP H17 H18 CONECT CAP 4 CAQ CAO H19 H20 CONECT CAO 4 CAP CAN H21 H22 CONECT CAN 4 CAO CAM H23 H24 CONECT CAM 4 CAN CAL H25 H26 CONECT CAL 4 CAM CAA H27 H28 CONECT CAA 4 CAL H29 H30 H31 CONECT H1 1 OAE CONECT H2 1 OAF CONECT H4 1 OAC CONECT H5 1 OAD CONECT H6 1 CAU CONECT H7 1 CAU CONECT H8 1 CAK CONECT H9 1 CAJ CONECT H10 1 CAI CONECT H11 1 CAT CONECT H12 1 CAT CONECT H13 1 CAS CONECT H14 1 CAS CONECT H15 1 CAR CONECT H16 1 CAR CONECT H17 1 CAQ CONECT H18 1 CAQ CONECT H19 1 CAP CONECT H20 1 CAP CONECT H21 1 CAO CONECT H22 1 CAO CONECT H23 1 CAN CONECT H24 1 CAN CONECT H25 1 CAM CONECT H26 1 CAM CONECT H27 1 CAL CONECT H28 1 CAL CONECT H29 1 CAA CONECT H30 1 CAA CONECT H31 1 CAA END HET 8PH 56 HETNAM 8PH hydrogen [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hyd HETNAM 2 8PH roxy-1-phosphonoethyl]phosphonate FORMUL 8PH C15 H30 N2 O7 P2 RESIDUE 8PP 117 CONECT C1 3 C2 O C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT O 2 C1 HO CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 C42 H401 H402 CONECT C41 4 C39 H411 H412 H413 CONECT C42 4 C40 C43 H421 H422 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 C44 H461 H462 H463 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO 1 O CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 END HET 8PP 117 HETNAM 8PP 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OC HETNAM 2 8PP TAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHEN HETNAM 3 8PP OL FORMUL 8PP C46 H70 O1 RESIDUE 8PR 44 CONECT FAA 1 CAR CONECT CAB 3 CAE CAR HAB CONECT CAC 3 CAF CAR HAC CONECT CAD 3 CAG CAS HAD CONECT CAE 3 CAB CAT HAE CONECT CAF 3 CAC CAT HAF CONECT CAG 3 CAD CAU HAG CONECT CAH 3 CAS CAV HAH CONECT CAI 4 CAJ NAN HAI HAIA CONECT CAJ 4 CAI CAX HAJ HAJA CONECT CAK 4 NAN CAW HAK HAKA CONECT CAL 4 OAP OAQ HAL HALA CONECT CAM 4 OAO CAW HAM HAMA CONECT NAN 3 CAI CAK HNAN CONECT OAO 2 CAM CAS CONECT OAP 2 CAL CAU CONECT OAQ 2 CAL CAV CONECT CAR 3 FAA CAB CAC CONECT CAS 3 CAD CAH OAO CONECT CAT 3 CAE CAF CAX CONECT CAU 3 CAG OAP CAV CONECT CAV 3 CAH OAQ CAU CONECT CAW 4 CAK CAM CAX HAW CONECT CAX 4 CAJ CAT CAW HAX CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAN 1 NAN CONECT HAW 1 CAW CONECT HAX 1 CAX END HET 8PR 44 HETSYN 8PR (3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluoro HETSYN 2 8PR phenyl)piperidine HETNAM 8PR Paroxetine FORMUL 8PR C19 H20 F1 N1 O3 RESIDUE 8PS 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 O17 CONECT C8 3 C9 C13 O7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C2 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT O17 2 C6 H17 CONECT O7 2 C5 C8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 O17 END HET 8PS 48 HETNAM 8PS 5-OCTYL-2-PHENOXYPHENOL FORMUL 8PS C20 H26 O2 RESIDUE 8PW 63 CONECT O26 1 C5 CONECT C5 3 O26 C8 N2 CONECT C8 4 C5 C16 C17 C38 CONECT C16 4 C8 C17 H161 H162 CONECT C17 4 C8 C16 H171 H172 CONECT C38 4 C8 H381 H382 H383 CONECT N2 3 C5 C7 C10 CONECT C7 4 N2 C12 C11 H7 CONECT C12 3 C7 N14 O27 CONECT N14 3 C12 C13 H14 CONECT C13 4 N14 C18 C23 C24 CONECT C18 3 C13 N19 HXT CONECT N19 2 C18 H19 CONECT C23 4 C13 C24 H231 H232 CONECT C24 4 C13 C23 H241 H242 CONECT O27 1 C12 CONECT C11 4 C7 C3 H111 H112 CONECT C10 4 N2 C3 H101 H102 CONECT C3 4 C11 C10 S1 H3 CONECT S1 4 C3 O20 O21 C6 CONECT O20 1 S1 CONECT O21 1 S1 CONECT C6 3 S1 C4 C22 CONECT C4 3 C6 C9 C25 CONECT C9 4 C4 F28 F29 F30 CONECT F28 1 C9 CONECT F29 1 C9 CONECT F30 1 C9 CONECT C25 3 C4 C35 H25 CONECT C22 3 C6 C37 H22 CONECT C37 3 C22 C35 H37 CONECT C35 3 C25 C37 O36 CONECT O36 2 C35 C31 CONECT C31 4 O36 C15 H311 H312 CONECT C15 4 C31 F34 F32 F33 CONECT F34 1 C15 CONECT F32 1 C15 CONECT F33 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 N14 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H19 1 N19 CONECT H3 1 C3 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H37 1 C37 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HXT 1 C18 END HET 8PW 63 HETNAM 8PW (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanec HETNAM 2 8PW arbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethy HETNAM 3 8PW l)phenyl]sulfonylpyrrolidine-2-carboxamide FORMUL 8PW C23 H25 F6 N3 O5 S1 RESIDUE 8SP 76 CONECT N 3 CA H H2 CONECT P 4 OG O2P O3G O3P CONECT OG 2 P CB CONECT C1A 3 O1A O1G C2A CONECT O1A 1 C1A CONECT C1B 3 O1B C2B O2G CONECT O1B 1 C1B CONECT CB 4 OG CA HB3 HB2 CONECT C1G 4 O1G C2G H11G H21G CONECT O1G 2 C1A C1G CONECT C2A 4 C1A C3A H12A H22A CONECT C2B 4 C1B C3B H12B H22B CONECT CA 4 N CB C HA CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C1B C2G CONECT O2P 1 P CONECT C3A 4 C2A C4A H13A H23A CONECT C3B 4 C2B C4B H13B H23B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C3G 4 C2G O3G H13G H23G CONECT O3G 2 P C3G CONECT O3P 2 P H42 CONECT C4A 4 C3A C5A H14A H24A CONECT C4B 4 C3B C5B H14B H24B CONECT C5A 4 C4A C6A H15A H25A CONECT C5B 4 C4B C6B H15B H25B CONECT C6A 4 C5A C7A H16A H26A CONECT C6B 4 C5B C7B H16B H26B CONECT C7A 4 C6A C8A H17A H27A CONECT C7B 4 C6B C8B H17B H27B CONECT C8A 4 C7A H18A H28A H38A CONECT C8B 4 C7B H18B H28B H38B CONECT HB3 1 CB CONECT HB2 1 CB CONECT H11G 1 C1G CONECT H21G 1 C1G CONECT H 1 N CONECT H12A 1 C2A CONECT H22A 1 C2A CONECT H12B 1 C2B CONECT H22B 1 C2B CONECT HA 1 CA CONECT H2G 1 C2G CONECT H2 1 N CONECT H13A 1 C3A CONECT H23A 1 C3A CONECT H13B 1 C3B CONECT H23B 1 C3B CONECT H13G 1 C3G CONECT H23G 1 C3G CONECT H14A 1 C4A CONECT H24A 1 C4A CONECT H14B 1 C4B CONECT H24B 1 C4B CONECT H15A 1 C5A CONECT H25A 1 C5A CONECT H15B 1 C5B CONECT H25B 1 C5B CONECT H16A 1 C6A CONECT H26A 1 C6A CONECT H16B 1 C6B CONECT H26B 1 C6B CONECT H17A 1 C7A CONECT H27A 1 C7A CONECT H17B 1 C7B CONECT H27B 1 C7B CONECT H18A 1 C8A CONECT H28A 1 C8A CONECT H38A 1 C8A CONECT H18B 1 C8B CONECT H28B 1 C8B CONECT H38B 1 C8B CONECT HXT 1 OXT CONECT H42 1 O3P END HET 8SP 76 HETNAM 8SP O-[(R)-{[(2R)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)p HETNAM 2 8SP hosphoryl]-L-serine FORMUL 8SP C22 H42 N1 O10 P1 RESIDUE 8ST 40 CONECT CL16 1 C13 CONECT C13 3 CL16 C12 C14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C10 H15 CONECT C10 3 C11 C15 N9 CONECT N9 3 C10 C7 HN9 CONECT C7 3 N9 O8 C2 CONECT O8 1 C7 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 N17 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT N17 3 C3 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 N22 H23 CONECT N22 2 C23 C21 CONECT C21 3 N22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN9 1 N9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H20 1 C20 END HET 8ST 40 HETNAM 8ST N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzami HETNAM 2 8ST de FORMUL 8ST C19 H16 Cl1 N3 O1 RESIDUE 8T3 44 CONECT CL 1 C21 CONECT C21 3 CL C20 C25 CONECT C20 3 C21 N10 H20 CONECT N10 2 C20 C12 CONECT C25 3 C21 C18 H25 CONECT C18 3 C25 C12 H18 CONECT C12 3 N10 C18 C8 CONECT C8 3 C12 O16 N11 CONECT O16 1 C8 CONECT N11 3 C8 C15 H11 CONECT C15 3 N11 C22 C14 CONECT C22 3 C15 C19 H22 CONECT C19 3 C22 C13 H19 CONECT C13 3 C19 F23 C7 CONECT F23 1 C13 CONECT C14 3 C15 C7 H14 CONECT C7 3 C13 C14 C2 CONECT C2 4 C7 C24 C9 N1 CONECT C24 4 C2 H241 H242 H243 CONECT C9 4 C2 C4 H91C H92C CONECT C4 4 C9 C6 C3 H4 CONECT C6 4 C4 C3 H61C H62C CONECT C3 4 C4 C6 C5 H3 CONECT C5 3 C3 N1 N17 CONECT N1 2 C2 C5 CONECT N17 3 C5 H171 H172 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H11 1 N11 CONECT H22 1 C22 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H4 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H3 1 C3 CONECT H171 1 N17 CONECT H172 1 N17 END HET 8T3 44 HETSYN 8T3 N-[3-[(1S,3S,6S)-5-amino-3-methyl-4-azabicyclo[4.1.0]he HETSYN 2 8T3 pt-4-en-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carbox HETSYN 3 8T3 amide HETNAM 8T3 N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]h HETNAM 2 8T3 ept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine HETNAM 3 8T3 -2-carboxamide FORMUL 8T3 C19 H18 Cl1 F1 N4 O1 RESIDUE 8TO 95 CONECT CAA 4 OAZ HAA HAAA HAAB CONECT CAB 4 OBA HAB HABA HABB CONECT CAC 4 CBD HAC HACA H1 CONECT CAD 4 CBE HAD HADA H2 CONECT CAE 4 CBG HAE HAEA HAEB CONECT CAF 4 CBM HAF HAFA HAFB CONECT CAG 4 CBN HAG HAGA HAGB CONECT CAH 4 NBS HAH HAHA HAHB CONECT CAI 4 NBS HAI HAIA HAIB CONECT NAJ 3 CBC HNAJ HNAA CONECT OAK 1 CBC CONECT OAL 1 CBF CONECT OAM 1 CBK CONECT OAN 1 CBL CONECT OAO 2 CBQ HOAO CONECT CAP 3 CAQ CAR HAP CONECT CAQ 3 CAP CBD HAQ CONECT CAR 3 CAP CBO HAR CONECT CAS 3 CBE CBN HASA CONECT CAT 4 CAU NAX HAT HATA CONECT CAU 4 CAT NBS HAU HAUA CONECT CAV 4 CBH CBM HAV HAVA CONECT CAW 4 CBM CBP HAW HAWA CONECT NAX 3 CAT CBI HNAX CONECT NAY 3 CBF CBJ HNAY CONECT OAZ 2 CAA CBO CONECT OBA 2 CAB CBP CONECT OBB 2 CBC CBR CONECT CBC 3 NAJ OAK OBB CONECT CBD 3 CAC CAQ CBF CONECT CBE 3 CAD CAS CBR CONECT CBF 3 OAL NAY CBD CONECT CBG 3 CAE CBJ CBK CONECT CBH 3 CAV CBI CBL CONECT CBI 3 NAX CBH CBK CONECT CBJ 3 NAY CBG CBL CONECT CBK 3 OAM CBG CBI CONECT CBL 3 OAN CBH CBJ CONECT CBM 4 CAF CAV CAW HBM CONECT CBN 4 CAG CAS CBQ HBN CONECT CBO 4 CAR OAZ CBR HBO CONECT CBP 4 CAW OBA CBQ HBP CONECT CBQ 4 OAO CBN CBP HBQ CONECT CBR 4 OBB CBE CBO HBR CONECT NBS 3 CAH CAI CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ CONECT HOAO 1 OAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HNAX 1 NAX CONECT HNAY 1 NAY CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT H1 1 CAC CONECT H2 1 CAD END HET 8TO 95 HETNAM 8TO (4E,6E,8S,9R,10E,12R,13R,14S,16R)-19-{[2-(dimethylamino HETNAM 2 8TO )ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16,21-p HETNAM 3 8TO entamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1( HETNAM 4 8TO 21),4,6,10,18-pentaen-9-yl carbamate FORMUL 8TO C33 H50 N4 O8 RESIDUE 8TX 16 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 S8 N9 CONECT S8 1 C8 CONECT N9 3 C4 C8 HN9 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT HN9 1 N9 END HET 8TX 16 HETNAM 8TX 8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione FORMUL 8TX C5 H4 N4 O2 S1 RESIDUE 8UP 37 CONECT BR 1 C14 CONECT C14 4 BR C13 H14 H13 CONECT C13 4 C14 C12 H12 H11 CONECT C12 4 C13 O2 H9 H10 CONECT O2 2 C12 C11 CONECT C11 3 O2 C2 C10 CONECT C2 3 C11 O1 C3 CONECT O1 2 C2 C1 CONECT C1 4 O1 H2 H3 H1 CONECT C10 3 C11 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H4 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C15 C7 CONECT C15 3 C8 N2 N1 CONECT N2 3 C15 H17 H15 CONECT N1 2 C15 H16 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT H14 1 C14 CONECT H13 1 C14 CONECT H12 1 C13 CONECT H11 1 C13 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H1 1 C1 CONECT H5 1 C4 CONECT H4 1 C3 CONECT H8 1 C9 CONECT H17 1 N2 CONECT H15 1 N2 CONECT H16 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 END HET 8UP 37 HETNAM 8UP 8-(3-bromopropoxy)-7-methoxynaphthalene-2-carboximidami HETNAM 2 8UP de FORMUL 8UP C15 H17 Br1 N2 O2 RESIDUE 8XQ 21 CONECT OAA 2 CAJ HOAA CONECT OAB 1 CAJ CONECT OAC 2 CAK HOAC CONECT CAD 3 CAE CAH HAD CONECT CAE 3 CAD NAI HAE CONECT CAF 3 CAG CAK HAF CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAD CAM HAH CONECT NAI 2 CAE CAN CONECT CAJ 3 OAA OAB CAL CONECT CAK 3 OAC CAF CAN CONECT CAL 3 CAG CAJ CAM CONECT CAM 3 CAH CAL CAN CONECT CAN 3 NAI CAK CAM CONECT HOAA 1 OAA CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH END HET 8XQ 21 HETNAM 8XQ 8-hydroxyquinoline-5-carboxylic acid FORMUL 8XQ C10 H7 N1 O3 RESIDUE 8Y6 50 CONECT C1 3 C2 C6 C15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C20 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 F1 CONECT C7 3 C11 C16 C19 CONECT C8 3 C9 C11 C23 CONECT C9 3 C8 N1 C13 CONECT N1 3 C9 C10 C15 CONECT C10 3 N1 C11 C14 CONECT C11 3 C7 C8 C10 CONECT C12 3 C13 F2 C22 CONECT C13 3 C9 C12 H13 CONECT C14 3 C10 O1 O3 CONECT C15 4 C1 N1 H151 H152 CONECT O1 1 C14 CONECT C16 3 C7 N2 O2 CONECT N2 3 C16 C17 HA CONECT C17 3 N2 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C7 C18 H19 CONECT O2 1 C16 CONECT O3 2 C14 H3 CONECT F1 1 C6 CONECT C20 3 C3 O4 N3 CONECT O4 1 C20 CONECT N3 3 C20 C21 HB CONECT N4 2 C4 C21 CONECT C21 3 N3 N4 H21 CONECT F2 1 C12 CONECT C22 3 C12 C23 C25 CONECT C23 3 C8 C22 O5 CONECT O5 2 C23 C24 CONECT C25 3 C22 C24 H25 CONECT C24 3 O5 C25 H24 CONECT H2 1 C2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H5 1 C5 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H3 1 O3 CONECT HA 1 N2 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HB 1 N3 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H24 1 C24 END HET 8Y6 50 HETNAM 8Y6 4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazol HETNAM 2 8Y6 in-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo HETNAM 3 8Y6 [2,3-e]indole-7-carboxylic acid FORMUL 8Y6 C25 H14 F2 N4 O5 RESIDUE 8ZE 22 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 H2 H3 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O7 C11 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H6 H7 CONECT C9 4 C8 O10 H8 H9 CONECT O10 2 C9 C11 CONECT C11 3 C6 O10 C12 CONECT C12 3 C3 C11 H10 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C12 END HET 8ZE 22 HETNAM 8ZE 2,3-dihydro-1,4-benzodioxin-6-ylmethanol FORMUL 8ZE C9 H10 O3 RESIDUE 900 56 CONECT C1 3 C2 C6 O17 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C4 C12 C42 CONECT O17 2 C1 C18 CONECT C18 3 O17 C19 C23 CONECT C19 3 C18 C20 C26 CONECT C20 3 C19 N21 C29 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C26 3 C19 C27 H26 CONECT C27 3 C26 C28 O32 CONECT C28 3 C27 C29 O37 CONECT C29 3 C20 C28 H29 CONECT O32 2 C27 C33 CONECT C33 4 O32 H331 H332 H333 CONECT O37 2 C28 C38 CONECT C38 4 O37 H381 H382 H383 CONECT C42 3 C13 N43 O55 CONECT N43 3 C42 C44 H43 CONECT C44 3 N43 C45 C49 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 CL54 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT CL54 1 C47 CONECT O55 1 C42 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H43 1 N43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H49 1 C49 END HET 900 56 HETNAM 900 N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]n HETNAM 2 900 aphthalene-1-carboxamide FORMUL 900 C28 H21 Cl1 N2 O4 RESIDUE 901 87 CONECT O6 2 C24 HO6 CONECT C24 3 O6 O7 C8 CONECT O7 1 C24 CONECT C8 3 C24 O5 N4 CONECT O5 1 C8 CONECT N4 3 C8 C26 C2 CONECT C26 3 N4 C27 C25 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C25 H30 CONECT C25 3 C26 C30 C31 CONECT C31 3 C25 O9 O10 CONECT O9 1 C31 CONECT O10 2 C31 H10 CONECT C2 3 N4 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C32 CONECT C32 4 C1 C33 H321 H322 CONECT C33 4 C32 H331 H332 H333 CONECT C7 4 C5 C9 H71 H72 CONECT C9 4 C7 N1 C11 H9 CONECT N1 3 C9 C10 HN1 CONECT C10 3 N1 O4 C23 CONECT O4 1 C10 CONECT C23 4 C10 H231 H232 H233 CONECT C11 3 C9 O8 N2 CONECT O8 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C15 4 C13 C14 H151 H152 CONECT C14 4 C15 C16 H141 H142 CONECT C16 3 C14 O1 N3 CONECT O1 1 C16 CONECT N3 3 C16 C17 HN3 CONECT C17 4 N3 C22 C18 H17 CONECT C22 3 C17 O2 O3 CONECT O2 1 C22 CONECT O3 2 C22 HO3 CONECT C18 4 C17 C34 H181 H182 CONECT C34 4 C18 S1 H341 H342 CONECT S1 2 C34 C35 CONECT C35 4 S1 H351 H352 H353 CONECT HO6 1 O6 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H10 1 O10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN3 1 N3 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET 901 87 HETSYN 901 COMPOUND 19 HETNAM 901 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-P HETNAM 2 901 ROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)- HETNAM 3 901 OXALYL-AMINO]-BENZOIC ACID FORMUL 901 C32 H40 N4 O10 S1 RESIDUE 902 64 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 BR19 CONECT C5 3 S1 C4 C9 CONECT C6 3 C2 N7 N8 CONECT N7 2 C6 N62 CONECT N8 2 C6 N61 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N28 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT BR19 1 C4 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O25 O26 CONECT O25 2 C22 HO25 CONECT O26 1 C22 CONECT N28 3 C11 C29 HN28 CONECT C29 4 N28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 S44 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT S44 4 N32 O45 O46 C47 CONECT O45 1 S44 CONECT O46 1 S44 CONECT C47 4 S44 C48 H471 H472 CONECT C48 3 C47 C51 C55 CONECT C51 3 C48 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C48 C54 H55 CONECT N61 2 N8 N62 CONECT N62 3 N7 N61 HN62 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO25 1 O25 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT HN62 1 N62 END HET 902 64 HETNAM 902 {[5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL) HETNAM 2 902 -4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}ACETIC ACID FORMUL 902 C25 H25 Br1 N6 O5 S2 RESIDUE 903 84 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C40 CONECT C5 3 C4 C6 C37 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 N12 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C9 C16 H10 CONECT O11 1 C9 CONECT N12 3 C8 C13 H12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N10 C17 C25 H16 CONECT C17 3 C16 N18 O19 CONECT N18 3 C17 C20 C22 CONECT O19 1 C17 CONECT C20 4 N18 C21 H201 H202 CONECT C21 4 C20 C24 H211 H212 CONECT C22 4 N18 C23 H221 H222 CONECT C23 3 C22 C26 C30 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 C16 C24 H251 H252 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C23 C29 H30 CONECT C31 3 C28 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT C37 3 C5 O38 O39 CONECT O38 2 C37 C81 CONECT O39 1 C37 CONECT C40 4 C4 C41 C75 F80 CONECT C41 3 C40 O42 O43 CONECT O42 2 C41 H42 CONECT O43 1 C41 CONECT C75 3 C40 O76 O77 CONECT O76 2 C75 H76 CONECT O77 1 C75 CONECT F80 1 C40 CONECT C81 4 O38 H811 H812 H813 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H42 1 O42 CONECT H76 1 O76 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 END HET 903 84 HETSYN 903 RU90395 HETNAM 903 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEP HETNAM 2 903 AN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FL HETNAM 3 903 UORO-MALONIC ACID FORMUL 903 C35 H36 F1 N3 O9 RESIDUE 905 66 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C24 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N1 C22 CONECT N1 3 C3 C4 HN1 CONECT C4 4 N1 C5 C12 H4 CONECT C5 3 C4 O2 N2 CONECT O2 1 C5 CONECT N2 3 C5 S1 HN2 CONECT S1 4 N2 O3 O4 C6 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C6 3 S1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N3 C11 CONECT N3 3 C10 HN31 HN32 CONECT C11 3 C6 C10 H11 CONECT C12 3 C4 C13 C21 CONECT C13 3 C12 F1 C14 CONECT F1 1 C13 CONECT C14 3 C13 O5 C17 CONECT O5 2 C14 C15 CONECT C15 4 O5 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 O6 C21 CONECT O6 2 C18 C19 CONECT C19 4 O6 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C21 3 C12 C18 H21 CONECT C22 3 C3 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C1 C23 C25 CONECT C25 3 C24 N4 N5 CONECT N4 2 C25 HN4 CONECT N5 3 C25 HN51 HN52 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET 905 66 HETNAM 905 (R)-4-[2-(3-AMINO-BENZENESULFONYLAMINO)-1-(3,5-DIETHOXY HETNAM 2 905 -2-FLUOROPHENYL)-2-OXO-ETHYLAMINO]-2-HYDROXY-BENZAMIDIN HETNAM 3 905 E FORMUL 905 C25 H28 F1 N5 O6 S1 RESIDUE 906 62 CONECT CAA 4 CAM HAA HAAA HAAB CONECT CAB 4 CBC HAB HABA HABB CONECT NAC 3 CAY HNAC HNAA CONECT OAD 1 CAX CONECT CAE 3 NAT CAZ HAE CONECT CAF 3 CAG NAU HAF CONECT CAG 3 CAF CBB HAG CONECT CAH 3 CAJ CAZ HAH CONECT CAI 3 CAK CAZ HAI CONECT CAJ 3 CAH CBA HAJ CONECT CAK 3 CAI CBA HAK CONECT CAL 3 CAY CBB HAL CONECT CAM 4 CAA OAV HAM HAMA CONECT CAN 4 CAO OAW HAN HANA CONECT CAO 4 CAN CBC HAO HAOA CONECT CAP 4 CAQ CBC HAP HAPA CONECT CAQ 4 CAP NBD HAQ HAQA CONECT CAR 4 CAS NBD HAR HARA CONECT CAS 4 CAR NBE HAS HASA CONECT NAT 2 CAE OAV CONECT NAU 2 CAF CAY CONECT OAV 2 CAM NAT CONECT OAW 2 CAN CBA CONECT CAX 3 OAD NBD NBE CONECT CAY 3 NAC CAL NAU CONECT CAZ 3 CAE CAH CAI CONECT CBA 3 CAJ CAK OAW CONECT CBB 3 CAG CAL NBE CONECT CBC 4 CAB CAO CAP HBC CONECT NBD 3 CAQ CAR CAX CONECT NBE 3 CAS CAX CBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HBC 1 CBC END HET 906 62 HETNAM 906 1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino) HETNAM 2 906 methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one FORMUL 906 C23 H31 N5 O3 RESIDUE 907 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HCN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' CV' C4' CONECT CV' 4 C3' H32' H33' H34' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' BR5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT BR5' 1 C5' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HCN4 1 CN4 CONECT HC2' 1 C2' CONECT H32' 1 CV' CONECT H33' 1 CV' CONECT H34' 1 CV' CONECT HC4' 1 C4' END HET 907 35 HETSYN 907 CRA_9076 HETNAM 907 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-BROMO-4-MET HETNAM 2 907 HYLBENZENOLATE FORMUL 907 C16 H14 Br1 N3 O1 RESIDUE 910 44 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 BR19 CONECT C5 3 S1 C4 C9 CONECT C6 3 C2 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N29 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT BR19 1 C4 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O25 O26 CONECT O25 2 C22 HO25 CONECT O26 1 C22 CONECT N29 3 C11 C30 HN29 CONECT C30 4 N29 C31 H301 H302 CONECT C31 3 C30 C34 C38 CONECT C34 3 C31 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C31 C37 H38 CONECT HO7 1 O7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO25 1 O25 CONECT HN29 1 N29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET 910 44 HETNAM 910 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THI HETNAM 2 910 OPHENE-2-CARBOXYLIC ACID FORMUL 910 C20 H16 Br1 N1 O5 S1 RESIDUE 911 19 CONECT P1 4 O2 O3 O5 C7 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT O5 2 P1 HO5 CONECT C7 4 P1 P8 O14 C16 CONECT P8 4 C7 O9 O10 O12 CONECT O9 1 P8 CONECT O10 2 P8 HO10 CONECT O12 2 P8 HO12 CONECT O14 2 C7 HO14 CONECT C16 4 C7 H16 H16A H16B CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO14 1 O14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET 911 19 HETSYN 911 Etidronic acid HETNAM 911 (1-hydroxyethane-1,1-diyl)bis(phosphonic acid) FORMUL 911 C2 H8 O7 P2 RESIDUE 913 24 CONECT C1 4 N1 C2 H11C H12C CONECT N1 3 C1 H11N H12N CONECT C2 3 C1 C3 C11 CONECT N2 3 C6 C7 N8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 C11 CONECT C7 3 N2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N8 H9 CONECT C11 3 C2 C6 H11 CONECT N8 2 N2 C9 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 END HET 913 24 HETSYN 913 FRAGMENT CC32913 HETNAM 913 (3-PYRAZOL-1-YLPHENYL)METHANAMINE FORMUL 913 C10 H11 N3 RESIDUE 914 43 CONECT C1 4 O1 C2 O2 H1 CONECT F1 1 C3 CONECT N1 3 C4 C5 C7 CONECT O1 2 C1 C4 CONECT P1 4 O3 O4 O8 C10 CONECT C2 3 C1 C3 H2 CONECT N2 2 C6 C7 CONECT O2 2 C1 C10 CONECT P2 4 O4 O5 O6 O9 CONECT C3 3 F1 C2 C4 CONECT N3 2 C5 C8 CONECT O3 2 P1 HO3 CONECT P3 4 O6 O7 O10 O11 CONECT C4 4 N1 O1 C3 H4 CONECT N4 2 C8 C9 CONECT O4 2 P1 P2 CONECT C5 3 N1 N3 C6 CONECT N5 3 C9 HN5 HN5A CONECT O5 1 P2 CONECT C6 3 N2 C5 C9 CONECT O6 2 P2 P3 CONECT C7 3 N1 N2 H7 CONECT O7 1 P3 CONECT C8 3 N3 N4 H8 CONECT O8 1 P1 CONECT C9 3 N4 N5 C6 CONECT O9 2 P2 HO9 CONECT C10 4 P1 O2 H10 H10A CONECT O10 2 P3 HO10 CONECT O11 2 P3 HO11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO10 1 O10 CONECT HO11 1 O11 END HET 914 43 HETSYN 914 [(5-(6-amino-purin-9-yl)-4-fluoro-2,5-dihydro-furan-2-y HETSYN 2 914 loxymethyl)phosphonate-diphosphate] HETNAM 914 [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofura HETNAM 2 914 n-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxy-p HETNAM 3 914 hosphinic acid FORMUL 914 C10 H13 F1 N5 O11 P3 RESIDUE 915 42 CONECT C1 3 C2 C6 S15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 F10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT F10 1 C4 CONECT C11 4 C3 H111 H112 H113 CONECT S15 4 C1 N16 O22 O23 CONECT N16 3 S15 C17 H16 CONECT C17 4 N16 C18 C27 H17 CONECT C18 3 C17 N19 O21 CONECT N19 3 C18 O20 H19 CONECT O20 2 N19 H20 CONECT O21 1 C18 CONECT O22 1 S15 CONECT O23 1 S15 CONECT C27 4 C17 C29 C33 H27 CONECT C29 4 C27 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C27 C32 H331 H332 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H16 1 N16 CONECT H17 1 C17 CONECT H19 1 N19 CONECT H20 1 O20 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET 915 42 HETNAM 915 (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYD HETNAM 2 915 ROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE FORMUL 915 C14 H19 F1 N2 O5 S1 RESIDUE 916 70 CONECT O21 1 C6 CONECT C6 3 O21 C5 N7 CONECT C5 4 C6 H1 H2 H3 CONECT N7 3 C6 C8 H4 CONECT C8 4 N7 C13 C9 H5 CONECT C13 4 C8 C22 H6 H7 CONECT C22 3 C13 C27 C23 CONECT C27 3 C22 C26 H8 CONECT C26 3 C27 C25 H9 CONECT C25 3 C26 C24 H10 CONECT C24 3 C25 C23 H11 CONECT C23 3 C22 C24 H12 CONECT C9 4 C8 O1 C10 H13 CONECT O1 2 C9 H14 CONECT C10 4 C9 N11 H15 H16 CONECT N11 3 C10 C12 H17 CONECT C12 4 N11 C15 C17 H19 CONECT C15 4 C12 C2 H20 H21 CONECT C2 4 C15 C4 C3 O14 CONECT C4 4 C2 H22 H23 H24 CONECT C3 4 C2 H25 H26 H27 CONECT C17 3 C12 C18 C16 CONECT C18 3 C17 C19 H28 CONECT C19 3 C18 S20 C28 CONECT S20 2 C19 C16 CONECT C16 3 C17 S20 O14 CONECT O14 2 C2 C16 CONECT C28 4 C19 C29 H29 H30 CONECT C29 4 C28 C32 C31 C30 CONECT C32 4 C29 H31 H32 H33 CONECT C31 4 C29 H34 H35 H36 CONECT C30 4 C29 H37 H38 H39 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 N7 CONECT H5 1 C8 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C27 CONECT H9 1 C26 CONECT H10 1 C25 CONECT H11 1 C24 CONECT H12 1 C23 CONECT H13 1 C9 CONECT H14 1 O1 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 N11 CONECT H19 1 C12 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C4 CONECT H23 1 C4 CONECT H24 1 C4 CONECT H25 1 C3 CONECT H26 1 C3 CONECT H27 1 C3 CONECT H28 1 C18 CONECT H29 1 C28 CONECT H30 1 C28 CONECT H31 1 C32 CONECT H32 1 C32 CONECT H33 1 C32 CONECT H34 1 C31 CONECT H35 1 C31 CONECT H36 1 C31 CONECT H37 1 C30 CONECT H38 1 C30 CONECT H39 1 C30 END HET 916 70 HETNAM 916 N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl HETNAM 2 916 -3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydrox HETNAM 3 916 y-1-phenylbutan-2-yl]acetamide FORMUL 916 C26 H38 N2 O3 S1 RESIDUE 919 69 CONECT C1 3 C2 C6 N49 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H6 CONECT C9 3 N10 C14 H9 CONECT N10 2 C4 C9 CONECT C13 3 C5 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C22 3 N23 C27 H22 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 C70 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 O65 CONECT C27 3 C22 C26 H27 CONECT C34 3 C35 C39 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O65 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 F68 CONECT C39 3 C34 C38 N60 CONECT C46 3 C47 N50 C79 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 N49 N56 CONECT N49 3 C1 C48 N50 CONECT N50 2 C46 N49 CONECT N56 3 C48 C58 HN56 CONECT C58 3 N56 N60 O63 CONECT N60 3 C39 C58 HN60 CONECT O63 1 C58 CONECT O65 2 C26 C36 CONECT F68 1 C38 CONECT C70 3 C24 O72 N74 CONECT O72 1 C70 CONECT N74 3 C70 C76 HN74 CONECT C76 4 N74 H76 H76A H76B CONECT C79 4 C46 C81 C83 C85 CONECT C81 4 C79 H81 H81A H81B CONECT C83 4 C79 H83 H83A H83B CONECT C85 4 C79 H85 H85A H85B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H47 1 C47 CONECT HN56 1 N56 CONECT HN60 1 N60 CONECT HN74 1 N74 CONECT H76 1 C76 CONECT H76A 1 C76 CONECT H76B 1 C76 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H81B 1 C81 CONECT H83 1 C83 CONECT H83A 1 C83 CONECT H83B 1 C83 CONECT H85 1 C85 CONECT H85A 1 C85 CONECT H85B 1 C85 END HET 919 69 HETSYN 919 DCC-2036 HETNAM 919 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl] HETNAM 2 919 carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-ca HETNAM 3 919 rboxamide FORMUL 919 C30 H28 F1 N7 O3 RESIDUE 91B 34 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C12 3 C11 C7 H12 CONECT C8 3 C9 C7 H8 CONECT C9 3 C10 C8 C13 CONECT C7 3 C12 C8 N4 CONECT C3 4 C2 N4 H31C H32C CONECT C5 4 C6 N4 H51C H52C CONECT C2 4 C3 N1 H21C H22C CONECT C6 4 C5 N1 H61C H62C CONECT C15 4 N1 H151 H152 H153 CONECT C13 4 C9 N14 H131 H132 CONECT N4 3 C7 C3 C5 CONECT N1 3 C2 C6 C15 CONECT N14 3 C13 H141 H142 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 N14 CONECT H142 1 N14 END HET 91B 34 HETSYN 91B FRAGMENT CC35913 HETNAM 91B 1-[3-(4-METHYLPIPERAZIN-1-YL)PHENYL]METHANAMINE FORMUL 91B C12 H19 N3 RESIDUE 91F 31 CONECT O 1 C14 CONECT C14 3 O N1 C13 CONECT N1 3 C14 C7 H1 CONECT C7 3 N1 C4 N CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 S C2 CONECT S 2 C1 C CONECT C 4 S HC1 HC2 HC3 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT N 2 C7 C8 CONECT C8 3 N C13 C9 CONECT C13 3 C14 C8 C12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H2 1 C2 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H11 1 C11 END HET 91F 31 HETNAM 91F 2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one FORMUL 91F C15 H12 N2 O1 S1 RESIDUE 91U 62 CONECT C47 3 O48 C49 N CONECT O48 1 C47 CONECT C49 4 C47 H49 H49A H49B CONECT C1 4 C6 C2 C31 H1 CONECT C6 4 C1 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C1 C3 H2 H2A CONECT N 3 C47 C15 HN CONECT C15 4 N C31 C14 H15 CONECT C31 4 C1 C15 H31 H31A CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C32 C33 CONECT C32 4 N1 C7 C35 H32 CONECT C7 3 C32 O22 N23 CONECT O22 1 C7 CONECT C35 4 C32 C34 H35 H35A CONECT C34 4 C35 C33 H34 H34A CONECT C33 4 N1 C34 H33 H33A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL21 CONECT C30 3 C25 C29 H30 CONECT CL21 1 C29 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN 1 N CONECT H15 1 C15 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 91U 62 HETNAM 91U N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-pro HETNAM 2 91U linamide FORMUL 91U C23 H32 Cl1 N3 O3 RESIDUE 920 58 CONECT F31 1 C6 CONECT C6 3 F31 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H2 CONECT C4 3 C5 C9 C3 CONECT C9 3 C4 C10 C8 CONECT C10 3 C9 N22 N11 CONECT N22 3 C10 C26 C23 CONECT C26 4 N22 C25 H3 H4 CONECT C25 4 C26 C28 C24 H5 CONECT C28 4 C25 N29 C27 H6 CONECT N29 3 C28 H7 H8 CONECT C27 4 C28 C24 H10 H11 CONECT C24 4 C25 C27 C30 C23 CONECT C30 4 C24 H12 H13 H14 CONECT C23 4 N22 C24 H15 H16 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 O14 CONECT N13 2 C12 C8 CONECT C8 3 C9 N13 N7 CONECT N7 3 C8 C3 H17 CONECT C3 3 C4 N7 C2 CONECT C2 3 C1 C3 N32 CONECT N32 3 C2 C33 H18 CONECT C33 4 N32 H19 H20 H21 CONECT O14 2 C12 C15 CONECT C15 3 O14 C20 C16 CONECT C20 3 C15 N19 H22 CONECT N19 2 C20 C18 CONECT C18 3 N19 C21 N17 CONECT C21 4 C18 H23 H24 H25 CONECT N17 2 C18 C16 CONECT C16 3 C15 N17 H26 CONECT H1 1 C1 CONECT H2 1 C5 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C25 CONECT H6 1 C28 CONECT H7 1 N29 CONECT H8 1 N29 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C30 CONECT H13 1 C30 CONECT H14 1 C30 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 N7 CONECT H18 1 N32 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 C33 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 C16 END HET 920 58 HETNAM 920 4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept- HETNAM 2 920 3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy] HETNAM 3 920 -9H-pyrimido[4,5-b]indol-8-amine FORMUL 920 C23 H25 F1 N8 O1 RESIDUE 922 60 CONECT C37 3 C38 C36 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C36 H41 CONECT C36 3 C37 C41 C33 CONECT C33 4 C36 O32 H331 H332 CONECT O32 2 C33 C30 CONECT C30 3 O32 O31 N29 CONECT O31 1 C30 CONECT N29 3 C30 C25 HN29 CONECT C25 4 N29 C26 P24 H25 CONECT C26 4 C25 C28 C27 H26 CONECT C28 4 C26 H281 H282 H283 CONECT C27 4 C26 H271 H272 H273 CONECT P24 4 C25 O34 O35 O23 CONECT O34 1 P24 CONECT O35 2 P24 HO35 CONECT O23 2 P24 C1 CONECT C1 4 O23 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N9 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N12 N11 CONECT N12 2 C10 HN12 CONECT N11 3 C10 H111 H112 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN29 1 N29 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO35 1 O35 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN12 1 N12 CONECT H111 1 N11 CONECT H112 1 N11 END HET 922 60 HETNAM 922 (5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HY HETNAM 2 922 DROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOS HETNAM 3 922 PHANONAN-9-OIC ACID 6-OXIDE FORMUL 922 C21 H27 N4 O7 P1 RESIDUE 923 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 O9 C29 H8 CONECT O9 2 C5 C8 CONECT C10 3 C2 C11 H10 CONECT C11 3 C10 O12 C15 CONECT O12 2 C11 C13 CONECT C13 3 O12 C14 O33 CONECT C14 3 C13 C15 C16 CONECT C15 3 C11 C14 O34 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C22 CONECT C19 3 C18 C20 O24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C18 C23 H22 H22A CONECT C23 4 C22 O24 C25 H23 CONECT O24 2 C19 C23 CONECT C25 4 C23 C26 O27 C28 CONECT C26 4 C25 H26 H26A H26B CONECT O27 2 C25 HO27 CONECT C28 4 C25 H28 H28A H28B CONECT C29 4 C8 O30 C31 C32 CONECT O30 2 C29 HO30 CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 H32 H32A H32B CONECT O33 1 C13 CONECT O34 2 C15 HO34 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO27 1 O27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT HO34 1 O34 END HET 923 62 HETSYN 923 Aspulvinone J-CR HETNAM 923 (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dih HETNAM 2 923 ydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-y HETNAM 3 923 l)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H HETNAM 4 923 )-one FORMUL 923 C27 H28 O7 RESIDUE 924 47 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 N3 C28 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S7 C28 CONECT S7 2 C6 C8 CONECT C8 3 S7 C9 H8 CONECT C9 3 C8 C10 C28 CONECT C10 3 C9 C11 C18 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C17 CONECT N14 3 C13 C15 C19 CONECT C15 4 N14 C16 H15 H181 CONECT C16 4 C15 C17 H16 H19 CONECT C17 3 C13 C16 C18 CONECT C18 3 C10 C17 H18 CONECT C19 3 N14 O20 C21 CONECT O20 1 C19 CONECT C21 4 C19 C22 H21 H21A CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C2 C6 C9 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H181 1 C15 CONECT H19 1 C16 END HET 924 47 HETNAM 924 1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H- HETNAM 2 924 indol-1-yl]-2-phenylethanone FORMUL 924 C23 H19 N3 O1 S1 RESIDUE 925 69 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 O1 C2 C6 CONECT O1 2 N1 HO1 CONECT C2 4 C1 N1 C3 C28 CONECT N2 3 C4 C9 HN2 CONECT O2 1 C9 CONECT C3 4 C2 C4 H3 H3A CONECT N3 2 C18 C19 CONECT O3 2 C26 HO3 CONECT C4 4 N2 C3 C5 H4 CONECT N4 3 N5 C18 C21 CONECT C5 4 C4 C6 H5 H5A CONECT N5 2 N4 C16 CONECT C6 4 N1 C5 C7 C8 CONECT N6 3 C21 C22 HN6 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 3 N2 O2 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 N5 C14 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 N3 N4 C17 CONECT C19 3 N3 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 N4 N6 C20 CONECT C22 3 N6 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 O3 C25 C27 CONECT C27 3 C22 C26 H27 CONECT C28 4 C2 H28 H28A H28B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET 925 69 HETSYN 925 N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-3-(7-(3 HETSYN 2 925 -hydroxyphenylamino)pyrazolo[1,5-a]pyrimidin-2-yl)benza HETSYN 3 925 mide HETNAM 925 3-[7-[(3-hydroxyphenyl)amino]pyrazolo[1,5-a]pyrimidin-2 HETNAM 2 925 -yl]-N-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)be HETNAM 3 925 nzamide FORMUL 925 C28 H32 N6 O3 RESIDUE 926 33 CONECT O13 1 C3 CONECT C3 3 O13 N2 C4 CONECT N2 3 C3 C1 H14 CONECT C1 3 N2 C6 C10 CONECT C6 3 C1 C5 H1 CONECT C5 3 C6 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C10 3 C1 C11 C9 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C7 H6 CONECT C7 3 C12 C8 H7 CONECT C8 3 C7 C9 S14 CONECT C9 3 C10 C8 H8 CONECT S14 2 C8 C15 CONECT C15 3 S14 N19 N16 CONECT N19 3 C15 C18 C20 CONECT C18 3 N19 C17 H9 CONECT C20 4 N19 H10 H11 H12 CONECT N16 2 C15 C17 CONECT C17 3 C18 N16 H13 CONECT H1 1 C6 CONECT H2 1 C5 CONECT H3 1 C4 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C18 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C17 CONECT H14 1 N2 END HET 926 33 HETNAM 926 6-{3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}pyridi HETNAM 2 926 n-2(1H)-one FORMUL 926 C15 H13 N3 O1 S1 RESIDUE 928 22 CONECT N15 1 C14 CONECT C14 2 N15 C4 CONECT C4 3 C14 C3 C5 CONECT C3 3 C4 N2 H3 CONECT N2 2 C3 N1 CONECT C5 3 C4 N13 N1 CONECT N13 3 C5 HN13 HN1A CONECT N1 3 N2 C5 C6 CONECT C6 3 N1 C11 C7 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 CL12 C8 CONECT CL12 1 C9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT H3 1 C3 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 END HET 928 22 HETNAM 928 5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile FORMUL 928 C10 H7 Cl1 N4 RESIDUE 929 113 CONECT O6 1 C34 CONECT C34 3 O6 N4 C30 CONECT N4 3 C34 C35 HN4 CONECT C35 4 N4 C36 C37 H35 CONECT C36 3 C35 C42 C38 CONECT C42 3 C36 C41 H42 CONECT C41 3 C42 C40 H41 CONECT C40 3 C41 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C36 C39 H38 CONECT C37 4 C35 H37 H37A H37B CONECT C30 3 C34 C31 C29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 N5 C33 CONECT N5 3 C32 S C43 CONECT S 4 N5 O8 C44 O7 CONECT O8 1 S CONECT C44 4 S H44 H44A H44B CONECT O7 1 S CONECT C43 4 N5 H43 H43A H43B CONECT C33 3 C32 C27 H33 CONECT C29 3 C30 C27 H29 CONECT C27 3 C33 C29 C28 CONECT C28 3 C27 O5 N1 CONECT O5 1 C28 CONECT N1 3 C28 C5 HN1 CONECT C5 4 N1 C6 C1 H5 CONECT C6 4 C5 O2 H6 H6A CONECT O2 2 C6 C20 CONECT C20 4 O2 C21 H20 H20A CONECT C21 3 C20 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 F1 C24 CONECT F1 1 C25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 F2 C22 CONECT F2 1 C23 CONECT C22 3 C21 C23 H22 CONECT C1 4 C5 O1 C3 H1 CONECT O1 2 C1 HO1 CONECT C3 4 C1 C2 H3 H3A CONECT C2 4 C3 C7 C4 H2 CONECT C7 4 C2 H7 H7A H7B CONECT C4 3 C2 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C8 HN2 CONECT C8 4 N2 C10 C9 H8 CONECT C10 4 C8 C12 C11 H10 CONECT C12 4 C10 H12 H12A H12B CONECT C11 4 C10 H11 H11A H11B CONECT C9 3 C8 O4 N3 CONECT O4 1 C9 CONECT N3 3 C9 C13 HN3 CONECT C13 4 N3 C14 H13 H13A CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT HN4 1 N4 CONECT H35 1 C35 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H31 1 C31 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H33 1 C33 CONECT H29 1 C29 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 END HET 929 113 HETSYN 929 N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3, HETSYN 2 929 5-DIFLUORO-BENZYLOXYMETHYL)-2-HYDROXY-PENTYL]-5-[Methyl HETSYN 3 929 (METHANESULFONYL)Amino]-N'-(1-PHENYL-ETHYL)-ISOPHTHALAM HETSYN 4 929 IDE HETNAM 929 N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy HETNAM 2 929 -5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino) HETNAM 3 929 butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsul HETNAM 4 929 fonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarbo HETNAM 5 929 xamide FORMUL 929 C44 H53 F2 N5 O8 S1 RESIDUE 92G 21 CONECT O7 2 C1 HO7 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 O7 C6 C2 CONECT C3 3 C2 C4 H3 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 C8 CONECT C8 3 C4 C12 N9 CONECT C10 3 S11 N9 N13 CONECT C12 3 C8 S11 H12 CONECT S11 2 C10 C12 CONECT N9 2 C8 C10 CONECT N13 3 C10 HN13 HN1A CONECT HO7 1 O7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H12 1 C12 CONECT HN13 1 N13 CONECT HN1A 1 N13 END HET 92G 21 HETNAM 92G 4-(2-amino-1,3-thiazol-4-yl)phenol FORMUL 92G C9 H8 N2 O1 S1 RESIDUE 92M 68 CONECT C4 3 C5 N3 NAE CONECT C5 3 C4 C6 NBG CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAT 4 CAU NAS HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU OAW CAX HAV CONECT OAW 2 CAV HOAW CONECT CAX 4 CAV CAY HAX HAXA CONECT CAY 4 CAX NAS HAY HAYA CONECT NAS 3 CAT CAY CAR CONECT CAR 3 NAS CAZ CAQ CONECT CAZ 3 CAR CBA HAZ CONECT CBA 3 CAZ OBB CAO CONECT OBB 2 CBA CBC CONECT CBC 4 OBB HBC HBCA HBCB CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CBA CAP NAN CONECT NAN 3 CAO C2 HNAN CONECT C2 3 N1 N3 NAN CONECT NBG 3 C5 CBH CAB CONECT CBH 4 NBG HBH HBHA HBHB CONECT CAB 3 NBG OAA CAC CONECT OAA 1 CAB CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC NAE HAD HADA CONECT NAE 3 C4 CAD CAF CONECT CAF 4 NAE CAG CAJ HAF CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAF CAI HAJ HAJA CONECT H6 1 C6 CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HOAW 1 OAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HNAN 1 NAN CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBHB 1 CBH CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET 92M 68 HETSYN 92M 9-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxy HETSYN 2 92M phenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4 HETSYN 3 92M ,5-b][1,4]diazepin-6-one HETNAM 92M 9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyp HETNAM 2 92M henylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4 HETNAM 3 92M ]diazepin-6(7H)-one FORMUL 92M C25 H34 N6 O3 RESIDUE 92P 21 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C9 CONECT C4 3 C1 C8 H4 CONECT N5 3 C6 C9 H5 CONECT C6 3 N5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C4 C7 C9 CONECT C9 3 N3 N5 C8 CONECT C10 3 C7 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 C13 CONECT C13 4 O12 H131 H132 H133 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET 92P 21 HETNAM 92P 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID FORMUL 92P C9 H8 N2 O2 RESIDUE 930 56 CONECT F2 1 C21 CONECT C21 3 F2 C15 C24 CONECT C15 3 C21 C22 N2 CONECT C22 3 C15 C26 H22 CONECT C26 3 C22 C27 H26 CONECT C27 3 C26 C28 C24 CONECT C28 4 C27 C7 N4 H28 CONECT C7 4 C28 C11 H71C H72C CONECT C11 4 C7 C8 H111 H112 CONECT C8 4 C11 N4 H81C H82C CONECT N4 3 C28 C8 H4 CONECT C24 3 C21 C27 H24 CONECT N2 3 C15 C50 C14 CONECT C50 3 N2 O3 C12 CONECT O3 1 C50 CONECT C12 4 C50 C13 N1 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N2 C13 H141 H142 CONECT N1 3 C12 S1 H1 CONECT S1 4 N1 O2 O1 C6 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C6 3 S1 C16 C5 CONECT C16 3 C6 C18 H16 CONECT C18 3 C16 C17 H18 CONECT C17 3 C18 C4 C9 CONECT C4 3 C17 C5 C3 CONECT C5 3 C6 C4 H5 CONECT C9 3 C17 C1 H9 CONECT C1 3 C9 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H4 1 N4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H1 1 N1 CONECT H16 1 C16 CONECT H5 1 C5 CONECT H18 1 C18 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 END HET 930 56 HETNAM 930 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2S)-2-PYRROLIDINYL]PHENYL HETNAM 2 930 }-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE FORMUL 930 C24 H23 Cl1 F1 N3 O3 S1 RESIDUE 931 56 CONECT F1 1 C7 CONECT C7 3 F1 C6 C8 CONECT C6 3 C7 C11 H6 CONECT C1 4 N1 C80 H11C H12C CONECT N1 3 C1 C28 H1 CONECT C11 3 C6 C10 C28 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 N2 CONECT N2 3 C8 C25 C12 CONECT C25 3 N2 O3 C14 CONECT O3 1 C25 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C25 C13 N3 H14 CONECT N3 3 C14 S1 H3 CONECT S1 4 N3 O2 O1 C15 CONECT C70 4 C80 C28 H701 H702 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C15 3 S1 C24 C16 CONECT C80 4 C1 C70 H801 H802 CONECT C24 3 C15 C23 H24 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 CL1 C21 CONECT CL1 1 C20 CONECT C23 3 C24 C18 C22 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 H21 CONECT C28 4 N1 C11 C70 H28 CONECT H6 1 C6 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H1 1 N1 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H28 1 C28 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H3 1 N3 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H24 1 C24 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET 931 56 HETNAM 931 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2R)-2--PYRROLIDINYL] PHEN HETNAM 2 931 YL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE FORMUL 931 C24 H23 Cl1 F1 N3 O3 S1 RESIDUE 932 43 CONECT C1 3 N2 C6 C7 CONECT N2 3 C1 C3 C11 CONECT C3 3 N2 C4 O26 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C1 C5 C10 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C6 C9 H10 CONECT C11 4 N2 C12 H11 H11A CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN14 CONECT C15 3 N14 S16 C19 CONECT S16 2 C15 C17 CONECT C17 3 S16 C18 H17 CONECT C18 3 C17 C19 C25 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 N21 N24 CONECT N21 3 C20 N22 HN21 CONECT N22 2 N21 C23 CONECT C23 3 N22 N24 H23 CONECT N24 2 C20 C23 CONECT C25 4 C18 H25 H25A H25B CONECT O26 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN14 1 N14 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN21 1 N21 END HET 932 43 HETNAM 932 N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-( HETNAM 2 932 2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide FORMUL 932 C18 H17 N5 O2 S1 RESIDUE 933 43 CONECT N1 2 C2 C5 CONECT C2 3 N1 C3 H1 CONECT C3 3 C2 N4 C10 CONECT N4 2 C3 C6 CONECT C5 3 N1 C6 N9 CONECT C6 3 N4 C5 C7 CONECT C7 3 C6 C8 C13 CONECT C8 3 C7 N9 H2 CONECT N9 3 C5 C8 H3 CONECT C10 4 C3 C11 C12 H4 CONECT C11 4 C10 C12 H5 H6 CONECT C12 4 C10 C11 H7 H8 CONECT C13 3 C7 N14 O15 CONECT N14 3 C13 C16 H9 CONECT O15 1 C13 CONECT C16 4 N14 C17 C21 H10 CONECT C17 4 C16 C18 C19 C20 CONECT C18 4 C17 H11 H12 H13 CONECT C19 4 C17 H14 H15 H16 CONECT C20 4 C17 H17 H18 H19 CONECT C21 4 C16 H20 H21 H22 CONECT H1 1 C2 CONECT H2 1 C8 CONECT H3 1 N9 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 N14 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C21 END HET 933 43 HETNAM 933 2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrol HETNAM 2 933 o[2,3-b]pyrazine-7-carboxamide FORMUL 933 C16 H22 N4 O1 RESIDUE 935 54 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C18 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C20 CONECT C10 3 C9 C11 O13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O13 2 C10 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C27 C28 CONECT C18 3 C6 N19 H18 CONECT N19 2 C18 HN19 CONECT C20 4 C9 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT C24 4 N25 C28 H24 H24A CONECT N25 3 C24 C26 C29 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 N17 C26 H27 H27A CONECT C28 4 N17 C24 H28 H28A CONECT C29 4 N25 H29 H29A H29B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H18 1 C18 CONECT HN19 1 N19 END HET 935 54 HETNAM 935 (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trif HETNAM 2 935 luoromethyl)phenyl}pyridin-2-yl)methanimine FORMUL 935 C21 H25 F3 N4 O1 RESIDUE 936 42 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 O10 CONECT C6 3 C1 C5 O44 CONECT N7 3 C3 C8 C12 CONECT C8 3 N7 C9 C37 CONECT C9 3 C4 C8 C19 CONECT O10 1 C5 CONECT O11 1 C2 CONECT C12 4 N7 H121 H122 H123 CONECT C19 4 C9 O20 H191 H192 CONECT O20 2 C19 C24 CONECT C24 3 O20 C25 C29 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 N34 CONECT C28 3 C27 C29 H281 CONECT C29 3 C24 C28 H291 CONECT N34 3 C27 O35 O36 CONECT O35 1 N34 CONECT O36 1 N34 CONECT C37 4 C8 H371 H372 H373 CONECT O44 2 C6 C45 CONECT C45 4 O44 H451 H452 H453 CONECT H11 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET 936 42 HETNAM 936 5-METHOXY-1,2-DIMETHYL-3-(4-NITROPHENOXYMETHYL)INDOLE-4 HETNAM 2 936 ,7-DIONE FORMUL 936 C18 H16 N2 O6 RESIDUE 937 65 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 N14 CONECT N3 2 C2 C6 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 N3 C5 C10 CONECT C7 4 C8 C9 H71C H72C CONECT C8 4 C5 C7 H81C H82C CONECT C9 3 C7 C10 C13 CONECT C10 3 C6 C9 N11 CONECT N11 3 C10 N12 C29 CONECT N12 2 N11 C13 CONECT C13 3 C9 N12 C15 CONECT N14 3 C2 C17 H14 CONECT C15 3 C13 O16 N28 CONECT O16 1 C15 CONECT C17 3 N14 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N32 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 O23 CONECT O23 2 C22 C24 CONECT C24 4 O23 F25 F26 F27 CONECT F25 1 C24 CONECT F26 1 C24 CONECT F27 1 C24 CONECT N28 3 C15 H281 H282 CONECT C29 4 N11 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 H31 CONECT N32 3 C19 C33 C37 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 C33 N35 H341 H342 CONECT N35 3 C34 C36 C38 CONECT C36 4 N35 C37 H361 H362 CONECT C37 4 N32 C36 H371 H372 CONECT C38 4 N35 H381 H382 H383 CONECT H4 1 C4 CONECT H14 1 N14 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET 937 65 HETNAM 937 1-(2-HYDROXYETHYL)-8-[[5-(4-METHYLPIPERAZIN-1-YL)-2-(TR HETNAM 2 937 IFLUOROMETHOXY)PHENYL]AMINO]-4,5-DIHYDROPYRIMIDO[5,4-G] HETNAM 3 937 INDAZOLE-3-CARBOXAMIDE FORMUL 937 C24 H27 F3 N8 O3 RESIDUE 939 58 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N7 3 C2 C16 H7 CONECT C8 3 C4 N9 C12 CONECT N9 3 C8 C10 C27 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C8 C11 H12 CONECT C13 3 C11 N14 O15 CONECT N14 3 C13 H141 H142 CONECT O15 1 C13 CONECT C16 3 N7 C17 C21 CONECT C17 3 C16 C18 O22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N28 CONECT C21 3 C16 C20 H21 CONECT O22 2 C17 C23 CONECT C23 4 O22 F24 F25 F26 CONECT F24 1 C23 CONECT F25 1 C23 CONECT F26 1 C23 CONECT C27 4 N9 H271 H272 H273 CONECT N28 3 C20 C29 C33 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C32 C34 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 N28 C32 H331 H332 CONECT C34 4 N31 H341 H342 H343 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET 939 58 HETNAM 939 1-METHYL-5-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUORO HETNAM 2 939 METHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1H-PYRROLE-3-CARBO HETNAM 3 939 XAMIDE FORMUL 939 C22 H24 F3 N7 O2 RESIDUE 93A 38 CONECT O21 1 S16 CONECT S16 4 O21 O20 N17 N15 CONECT O20 1 S16 CONECT N17 3 S16 C18 H17 CONECT C18 3 N17 O19 C13 CONECT O19 1 C18 CONECT C13 3 C18 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N10 H11 CONECT N15 3 S16 C14 H15 CONECT C14 3 C13 N15 N10 CONECT N10 3 C11 C14 C5 CONECT C5 4 N10 O1 C4 H5 CONECT O1 2 C5 C2 CONECT C4 4 C5 O7 C3 H4 CONECT O7 2 C4 HO7 CONECT C3 4 C4 O6 C2 H3 CONECT O6 2 C3 HO6 CONECT C2 4 O1 C3 C5' H2 CONECT C5' 4 C2 O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT H17 1 N17 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2P 1 O2P CONECT H3P 1 O3P END HET 93A 38 HETNAM 93A [3,4-DIHYDROXY-5R-(2,2,4-TRIOXO-1,2R,3S,4R-TETRAHYDRO-2 HETNAM 2 93A L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-7-YL)TETRAHYDROFURAN HETNAM 3 93A -2-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL 93A C9 H13 N4 O10 P1 S1 RESIDUE 93G 40 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 CM7 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CG 3 C2' CD1 CD2 CONECT OH 2 CZ HOH CONECT CN 3 NN ON CE2 CONECT NN 3 CN HNN HNNA CONECT ON 1 CN CONECT CZ 3 OH CE1 CE2 CONECT C1' 4 N9 C2' H1' H1'A CONECT C2' 3 CG C1' O2' CONECT O2' 1 C2' CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CN CZ CD2 CONECT CM7 4 N7 HM7 HM7A HM7B CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT HOH 1 OH CONECT HNN 1 NN CONECT HNNA 1 NN CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HM7 1 CM7 CONECT HM7A 1 CM7 CONECT HM7B 1 CM7 END HET 93G 40 HETNAM 93G 9-N-(3-CARBOXY-4-HYDROXYPHENYL)KETOMETHYL-7-N-METHYLGUA HETNAM 2 93G NINE FORMUL 93G C15 H15 N6 O4 1+ RESIDUE 93N 52 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C18 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C20 CONECT C10 3 C9 C11 O13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O13 2 C10 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C27 C28 CONECT C18 2 C6 N19 CONECT N19 1 C18 CONECT C20 4 C9 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT C24 4 N25 C28 H24 H24A CONECT N25 3 C24 C26 C29 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 N17 C26 H27 H27A CONECT C28 4 N17 C24 H28 H28A CONECT C29 4 N25 H29 H29A H29B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 93N 52 HETNAM 93N 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluorome HETNAM 2 93N thyl)phenyl}pyridine-2-carbonitrile FORMUL 93N C21 H23 F3 N4 O1 RESIDUE 941 79 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C9 4 N1 C11 C7 H9 CONECT N1 3 C9 C10 HN1 CONECT C10 3 N1 O4 O9 CONECT C11 3 C9 N2 O8 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C15 H131 H132 CONECT C14 4 C15 O1 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT O1 2 C14 C32 CONECT O4 1 C10 CONECT O9 2 C10 C41 CONECT C8 4 C16 C24 O2 H8 CONECT O8 1 C11 CONECT C7 4 C5 C9 H71 H72 CONECT C16 3 C8 O3 O5 CONECT C24 3 C8 O6 O7 CONECT O6 2 C24 HO6 CONECT O7 1 C24 CONECT C32 3 O1 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O13 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O12 CONECT O11 1 C38 CONECT O12 2 C38 C39 CONECT C39 4 O12 H391 H392 H393 CONECT O13 2 C36 H13 CONECT O3 1 C16 CONECT O5 2 C16 HO5 CONECT O2 2 C2 C8 CONECT C41 4 O9 C42 C43 C44 CONECT C42 4 C41 H421 H422 H423 CONECT C43 4 C41 H431 H432 H433 CONECT C44 4 C41 H441 H442 H443 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO6 1 O6 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H13 1 O13 CONECT HO5 1 O5 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET 941 79 HETSYN 941 COMPOUND 15 HETNAM 941 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METH HETNAM 2 941 OXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MA HETNAM 3 941 LONIC ACID FORMUL 941 C29 H36 N2 O12 RESIDUE 942 43 CONECT CAW 4 CAX HAW1 HAW2 HAW3 CONECT CAX 4 CAW CAV HAX1 HAX2 CONECT CAV 4 CAX CAU HAV1 HAV2 CONECT CAU 4 CAV NAQ HAU1 HAU2 CONECT NAQ 3 CAU CAR CAP CONECT CAR 3 NAQ NAS CAI CONECT NAS 3 CAR HAS1 HAS2 CONECT CAP 3 NAQ OAO NAG CONECT OAO 1 CAP CONECT NAG 3 CAP CAH HAG CONECT CAH 3 NAG OAA CAI CONECT OAA 1 CAH CONECT CAI 3 CAR CAH NAJ CONECT NAJ 3 CAI CAB CAK CONECT CAB 4 NAJ HAB1 HAB2 HAB3 CONECT OAT 1 CAK CONECT CAE 3 CAD CAF HAE CONECT CAD 3 CAE CAL HAD CONECT CAL 3 CAD CAM HAL CONECT CAM 3 CAL CAN HAM CONECT CAK 3 NAJ OAT CAN CONECT CAN 3 CAM CAK CAF CONECT CAF 3 CAE CAN HAF CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 NAS CONECT HAS2 1 NAS CONECT HAG 1 NAG CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 942 43 HETNAM 942 N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-y HETNAM 2 942 l]-N-methyl-benzamide FORMUL 942 C16 H20 N4 O3 RESIDUE 94M 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 CL6 CONECT CL6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CAH CONECT CAA 4 OAM HAA HAAA HAAB CONECT CAB 4 CAN HAB HABA HABB CONECT CAC 4 CAP HAC HACA HACB CONECT CAF 3 NAI CAN HAF CONECT CAH 4 N9 CAR HAH HAHA CONECT NAI 2 CAF CAR CONECT OAM 2 CAA CAS CONECT CAN 3 CAB CAF CAS CONECT CAP 3 CAC CAR CAS CONECT CAR 3 CAH NAI CAP CONECT CAS 3 OAM CAN CAP CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAHA 1 CAH END HET 94M 37 HETNAM 94M 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl] HETNAM 2 94M -9H-purin-2-amine FORMUL 94M C14 H15 Cl1 N6 O1 RESIDUE 94W 20 CONECT C01 3 O02 C04 C08 CONECT O02 2 C01 C03 CONECT C03 4 O02 H031 H032 H033 CONECT C04 3 C01 C05 H04 CONECT C05 3 C04 C06 S12 CONECT C06 3 C05 C07 N09 CONECT C07 3 C06 C08 H07 CONECT C08 3 C01 C07 H08 CONECT N09 2 C06 C10 CONECT C10 3 N09 N11 S12 CONECT N11 3 C10 H111 H112 CONECT S12 2 C05 C10 CONECT H04 1 C04 CONECT H08 1 C08 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H033 1 C03 CONECT H07 1 C07 CONECT H111 1 N11 CONECT H112 1 N11 END HET 94W 20 HETNAM 94W 6-methoxy-1,3-benzothiazol-2-amine FORMUL 94W C8 H8 N2 O1 S1 RESIDUE 950 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT O5' 2 C5' C10 CONECT C10 4 O5' C20 H10A H10B CONECT C20 4 C10 C30 C40 H20 CONECT C30 4 C20 H30A H30B H30C CONECT C40 4 C20 H40A H40B H40C CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H20 1 C20 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H30C 1 C30 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H40C 1 C40 END HET 950 44 HETSYN 950 CRA_10950 HETNAM 950 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-Y HETNAM 2 950 L}-6-ISOBUTOXYBENZENOLATE FORMUL 950 C18 H19 F1 N4 O2 RESIDUE 951 37 CONECT CAA 3 OAC CAD CAF CONECT CAB 3 CAE CAK CAQ CONECT OAC 2 CAA CAG CONECT CAD 3 CAA CAL CAR CONECT CAE 3 CAB OAM OAO CONECT CAF 3 CAA CAI HAF CONECT CAG 3 OAC CAI CAJ CONECT NAH 2 CAJ NAN CONECT CAI 3 CAF CAG HAI CONECT CAJ 3 CAG NAH HAJ CONECT CAK 3 CAB NAN CAS CONECT CAL 3 CAD CLAP CAT CONECT OAM 2 CAE HOAM CONECT NAN 3 NAH CAK HNAN CONECT OAO 1 CAE CONECT CLAP 1 CAL CONECT CAQ 3 CAB CAU HAQ CONECT CAR 3 CAD CAV HAR CONECT CAS 3 CAK CAW HAS CONECT CAT 3 CAL CAX HAT CONECT CAU 3 CAQ CAW HAU CONECT CAV 3 CAR CAX HAV CONECT CAW 3 CAS CAU HAW CONECT CAX 3 CAT CAV HAX CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HOAM 1 OAM CONECT HNAN 1 NAN CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET 951 37 HETNAM 951 2-[(2E)-2-{[5-(2-chlorophenyl)furan-2-yl]methylidene}hy HETNAM 2 951 drazino]benzoic acid FORMUL 951 C18 H13 Cl1 N2 O3 RESIDUE 953 37 CONECT CL 1 C25 CONECT C25 3 CL C24 C16 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C18 H23 CONECT C18 3 C23 C19 C17 CONECT C19 4 C18 F22 F21 F20 CONECT F22 1 C19 CONECT F21 1 C19 CONECT F20 1 C19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C25 C17 C15 CONECT C15 3 C16 N1 C11 CONECT N1 3 C15 C2 H1 CONECT C11 3 C15 C12 C10 CONECT C12 3 C11 N14 O13 CONECT N14 3 C12 H141 H142 CONECT O13 1 C12 CONECT C10 3 C11 C2 H10 CONECT C2 3 N1 C10 C3 CONECT C3 3 C2 C9 N4 CONECT C9 3 C3 C8 H9 CONECT C8 3 C9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 N4 N6 CONECT N4 2 C3 C5 CONECT N6 3 C5 H61N H62N CONECT H24 1 C24 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H1 1 N1 CONECT H10 1 C10 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H61N 1 N6 CONECT H62N 1 N6 END HET 953 37 HETNAM 953 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethy HETNAM 2 953 l)phenyl]-1H-pyrrole-3-carboxamide FORMUL 953 C16 H11 Cl1 F3 N5 O1 RESIDUE 956 45 CONECT CAA 3 CAB CAD HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAF HAC CONECT CAD 3 CAA CAE HAD CONECT CAE 3 CAD CAF CAJ CONECT CAF 3 CAC CAE NAG CONECT NAG 3 CAF CAH CAL CONECT CAH 3 NAG CAI OAK CONECT CAI 3 CAH CAJ CAZ CONECT CAJ 3 CAE CAI NAM CONECT OAK 1 CAH CONECT CAL 4 NAG HAL HALA HALB CONECT NAM 3 CAJ CAN CAR CONECT CAN 4 NAM CAO HAN HANA CONECT CAO 4 CAN NAP HAO HAOA CONECT NAP 3 CAO CAQ CAS CONECT CAQ 4 NAP CAR HAQ HAQA CONECT CAR 4 NAM CAQ HAR HARA CONECT CAS 3 NAP OAT CAU CONECT OAT 1 CAS CONECT CAU 3 CAS SAV CAY CONECT SAV 2 CAU CAW CONECT CAW 3 SAV CAX HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAU CAX HAY CONECT CAZ 2 CAI NBA CONECT NBA 1 CAZ CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY END HET 956 45 HETNAM 956 1-methyl-2-oxo-4-[4-(thiophen-2-ylcarbonyl)piperazin-1- HETNAM 2 956 yl]-1,2-dihydroquinoline-3-carbonitrile FORMUL 956 C20 H18 N4 O2 S1 RESIDUE 957 63 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 N3 O19 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C20 H4 CONECT C5 4 C4 C6 O29 H5 CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 C30 C31 CONECT C9 3 C8 C10 S13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 S13 H12 CONECT S13 2 C9 C12 CONECT C14 4 C11 C15 H14 H14A CONECT C15 4 C14 C16 C17 C18 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT C18 4 C15 H18 H18A H18B CONECT O19 1 C2 CONECT C20 4 C4 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 F27 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 F28 CONECT C26 3 C21 C25 H26 CONECT F27 1 C23 CONECT F28 1 C25 CONECT O29 2 C5 HO29 CONECT C30 4 C8 C31 H30 H30A CONECT C31 4 C8 C30 H31 H31A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 END HET 957 63 HETNAM 957 N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethy HETNAM 2 957 lpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropy HETNAM 3 957 l]acetamide FORMUL 957 C24 H32 F2 N2 O2 S1 RESIDUE 959 28 CONECT O15 1 C13 CONECT C13 3 O15 C16 C12 CONECT C16 4 C13 H16 H16A H16B CONECT C12 4 C13 N10 H12 H12A CONECT N10 3 C12 C9 HN10 CONECT C9 3 N10 O11 O8 CONECT O11 1 C9 CONECT O8 2 C9 C7 CONECT C7 4 O8 C5 H7 H7A CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN10 1 N10 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 END HET 959 28 HETNAM 959 benzyl (2-oxopropyl)carbamate FORMUL 959 C11 H13 N1 O3 RESIDUE 961 55 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT C7 3 C3 O71 O72 CONECT C8 3 C9 C17 H8 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 C14 C20 C21 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 C19 CONECT C17 3 C8 C12 C16 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT C22 4 C9 C23 O22 H22 CONECT C23 3 C22 N6 O23 CONECT N6 3 C6 C23 HN6 CONECT F1 1 C1 CONECT O22 2 C22 HO22 CONECT O23 1 C23 CONECT O71 1 C7 CONECT O72 2 C7 HO27 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT HN6 1 N6 CONECT HO22 1 O22 CONECT HO27 1 O72 END HET 961 55 HETSYN 961 BMS961 HETNAM 961 3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-T HETNAM 2 961 ETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID FORMUL 961 C23 H26 F1 N1 O4 RESIDUE 964 58 CONECT O31 1 C29 CONECT C1 4 C2 H11A H12 H13A CONECT C2 3 C1 N4 O3 CONECT N4 3 C2 C5 H4 CONECT O3 1 C2 CONECT C29 3 O31 O30 C24 CONECT O30 2 C29 H30 CONECT C24 3 C29 N25 C22 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H26 CONECT C27 3 C26 N28 H27 CONECT N28 2 C27 C22 CONECT C22 3 C24 N28 C21 CONECT C21 3 C22 O23 N20 CONECT O23 1 C21 CONECT N20 3 C21 C17 H20 CONECT C17 4 N20 C18 C16 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C13 H191 H192 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C13 H151 H152 CONECT C13 4 C19 C15 C12 H13 CONECT C12 3 C13 O14 N11 CONECT O14 1 C12 CONECT N11 3 C12 C10 H11 CONECT C10 4 N11 C9 H101 H102 CONECT C9 4 C10 S8 H91 H92 CONECT S7 2 C6 S8 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 S7 C5 H61 H62 CONECT S8 2 C9 S7 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H4 1 N4 CONECT H30 1 O30 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H20 1 N20 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H13 1 C13 CONECT H11 1 N11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET 964 58 HETSYN 964 SP7343-SP7964 HETNAM 964 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYL HETNAM 2 964 CARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC A HETNAM 3 964 CID FORMUL 964 C19 H27 N5 O5 S2 RESIDUE 965 72 CONECT O37 2 C35 H37 CONECT C35 3 O37 O36 C34 CONECT O36 1 C35 CONECT C34 4 C35 C32 H341 H342 CONECT C32 3 C34 C31 C33 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 O27 C33 CONECT O27 2 C28 C26 CONECT C26 4 O27 C25 H261 H262 CONECT C25 4 C26 C17 H251 H252 CONECT C17 4 C25 N09 H171 H172 CONECT N09 3 C17 C16 C08 CONECT C16 4 N09 C18 H161 H162 CONECT C18 3 C16 C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 C39 CONECT C19 3 C18 C20 CL4 CONECT CL4 1 C19 CONECT C39 4 C20 F41 F40 F42 CONECT F41 1 C39 CONECT F40 1 C39 CONECT F42 1 C39 CONECT C08 4 N09 C07 H081 H082 CONECT C07 4 C08 C01 C10 H07 CONECT C01 3 C07 C02 C06 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C10 3 C07 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H111 CONECT C33 3 C32 C28 H33 CONECT H37 1 O37 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H07 1 C07 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H33 1 C33 END HET 965 72 HETNAM 965 [3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-dipheny HETNAM 2 965 lethyl)amino}propoxy)phenyl]acetic acid FORMUL 965 C33 H31 Cl1 F3 N1 O3 RESIDUE 968 39 CONECT O21 2 C20 H21 CONECT C20 3 O21 O22 C18 CONECT O22 1 C20 CONECT C18 3 C20 O23 N17 CONECT O23 1 C18 CONECT N17 3 C18 C19 C13 CONECT C19 3 N17 C24 C28 CONECT C24 3 C19 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C19 C27 C33 CONECT C33 3 C28 O34 O35 CONECT O34 1 C33 CONECT O35 2 C33 H35 CONECT C13 3 N17 C12 C4 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C3 H10 CONECT C3 3 C10 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 O36 C5 CONECT O36 2 C6 H36 CONECT C5 3 C6 C4 H5 CONECT C4 3 C13 C3 C5 CONECT H21 1 O21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H35 1 O35 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H36 1 O36 CONECT H5 1 C5 END HET 968 39 HETSYN 968 COMPOUND 8B HETNAM 968 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC AC HETNAM 2 968 ID FORMUL 968 C19 H13 N1 O6 RESIDUE 96P 61 CONECT F3 1 C24 CONECT C24 4 F3 F1 F2 C23 CONECT F1 1 C24 CONECT F2 1 C24 CONECT C23 3 C24 C22 C25 CONECT C22 3 C23 C21 H1 CONECT C21 3 C22 C20 H2 CONECT C20 3 C21 C19 H3 CONECT C25 3 C23 C19 H4 CONECT C19 3 C20 C25 O12 CONECT O12 2 C19 C1 CONECT C1 3 O12 O1 N CONECT O1 1 C1 CONECT N 3 C1 C2 H5 CONECT C2 4 N C3 H6 H7 CONECT C3 4 C2 O7 C4 H8 CONECT O7 2 C3 C12 CONECT C12 3 O7 C13 O8 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H9 CONECT C17 3 C18 O11 C16 CONECT O11 2 C17 H10 CONECT C16 3 C17 O10 C15 CONECT O10 2 C16 H11 CONECT C15 3 C16 O9 C14 CONECT O9 2 C15 H12 CONECT C14 3 C13 C15 H13 CONECT O8 1 C12 CONECT C4 4 C3 O2 H14 H15 CONECT O2 2 C4 C5 CONECT C5 3 O2 O3 C6 CONECT O3 1 C5 CONECT C6 3 C5 C11 C7 CONECT C11 3 C6 C10 H16 CONECT C10 3 C11 O6 C9 CONECT O6 2 C10 H17 CONECT C9 3 C10 O5 C8 CONECT O5 2 C9 H18 CONECT C8 3 C9 O4 C7 CONECT O4 2 C8 H19 CONECT C7 3 C6 C8 H20 CONECT H1 1 C22 CONECT H2 1 C21 CONECT H3 1 C20 CONECT H4 1 C25 CONECT H5 1 N CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 C3 CONECT H9 1 C18 CONECT H10 1 O11 CONECT H11 1 O10 CONECT H12 1 O9 CONECT H13 1 C14 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 C11 CONECT H17 1 O6 CONECT H18 1 O5 CONECT H19 1 O4 CONECT H20 1 C7 END HET 96P 61 HETNAM 96P (2S)-3-({[3-(trifluoromethyl)phenoxy]carbonyl}amino)pro HETNAM 2 96P pane-1,2-diyl bis(3,4,5-trihydroxybenzoate) FORMUL 96P C25 H20 F3 N1 O12 RESIDUE 972 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT O5' 2 C5' C10 CONECT C10 4 O5' C20 H10A H10B CONECT C20 4 C10 C30 C40 H20 CONECT C30 4 C20 H30A H30B H30C CONECT C40 4 C20 H40A H40B H40C CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H20 1 C20 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H30C 1 C30 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H40C 1 C40 END HET 972 44 HETSYN 972 CRA_10972 HETNAM 972 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-Y HETNAM 2 972 L}-6-ISOBUTOXYBENZENOLATE FORMUL 972 C18 H19 Cl1 N4 O2 RESIDUE 973 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O2 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 O1 O2 CONECT O1 1 C15 CONECT O2 2 C12 C15 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 CL1 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT CL1 1 C19 CONECT O3 2 C13 HO3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO3 1 O3 END HET 973 38 HETNAM 973 (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLEN HETNAM 2 973 E)FURAN-2(5H)-ONE FORMUL 973 C21 H13 Cl1 O3 RESIDUE 974 68 CONECT O1 2 C11 C6 CONECT C11 3 O1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 O11 CONECT O11 2 C16 HO11 CONECT C17 3 C13 N11 N12 CONECT N11 2 C17 HN11 CONECT N12 3 C17 H121 H122 CONECT C1 3 F1 C2 C6 CONECT F1 1 C1 CONECT C2 3 C1 C3 N31 CONECT C3 3 C2 F2 C4 CONECT F2 1 C3 CONECT C4 3 C3 N5 O2 CONECT N5 3 C4 C6 HN5 CONECT C6 3 O1 C1 N5 CONECT N31 3 C2 C32 C36 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 C37 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 N31 C35 H361 H362 CONECT C37 3 C33 O31 O32 CONECT O31 2 C37 HO31 CONECT O32 1 C37 CONECT O2 2 C4 C21 CONECT C21 3 O2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 3 C25 N21 N22 CONECT N21 3 C27 C30 C28 CONECT C30 4 N21 H301 H302 H303 CONECT N22 2 C27 C29 CONECT C28 3 N21 C29 H28 CONECT C29 3 N22 C28 H29 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO11 1 O11 CONECT HN11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT HN5 1 N5 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HO31 1 O31 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H28 1 C28 CONECT H29 1 C29 END HET 974 68 HETSYN 974 ZK-806974 HETNAM 974 1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4, HETNAM 2 974 5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY] PYRIDIN-4- HETNAM 3 974 YL]PIPERIDINE-3-CARBOXYLIC ACID FORMUL 974 C28 H27 F2 N6 O5 1+ RESIDUE 976 45 CONECT N 2 C4 C7 CONECT CL 1 C1 CONECT C1 3 CL C2 C6 CONECT O1 1 C12 CONECT C2 3 C1 C3 H2 CONECT O2 2 C12 HO2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N C3 C5 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT C7 3 N C8 C16 CONECT C8 3 C7 C9 C11 CONECT C9 3 C5 C8 C10 CONECT C10 3 C9 C17 C21 CONECT C11 4 C8 C12 C13 H11 CONECT C12 3 O1 O2 C11 CONECT C13 4 C11 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C7 H16 H16A H16B CONECT C17 3 C10 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C10 C20 H21 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 976 45 HETNAM 976 (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentano HETNAM 2 976 ic acid FORMUL 976 C21 H20 Cl1 N1 O2 RESIDUE 977 23 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 N9 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C10 CONECT C5 3 C4 BR6 C7 CONECT BR6 1 C5 CONECT C7 3 C5 O8 N9 CONECT O8 2 C7 HO8 CONECT N9 2 C2 C7 CONECT C10 3 C4 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO8 1 O8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 977 23 HETNAM 977 2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL FORMUL 977 C10 H8 Br1 N3 O1 RESIDUE 979 55 CONECT C1 3 N2 N6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 O8 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 N6 N11 CONECT N6 2 C1 C5 CONECT O8 2 C3 C9 CONECT C9 3 O8 C10 C44 CONECT C10 3 C4 C9 C33 CONECT N11 3 C5 C12 HN11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 N16 H131 H132 CONECT N16 3 C13 C2 C7 CONECT C33 3 C10 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C44 3 C9 C45 C49 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT C2 4 N16 C11 H21 H22 CONECT C7 4 N16 C15 H2 H7 CONECT C11 4 C2 N1 H111 H112 CONECT C15 4 C7 N1 H3 H15 CONECT N1 3 C11 C15 HN1 CONECT H1 1 C1 CONECT HN11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H3 1 C15 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H15 1 C15 END HET 979 55 HETSYN 979 FURANOPYRIDIMIDINE 1 HETNAM 979 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMI HETNAM 2 979 DIN-4-AMINE FORMUL 979 C24 H25 N5 O1 RESIDUE 97B 65 CONECT O1 1 C20 CONECT C20 3 O1 N5 C17 CONECT N5 3 C20 C24 C21 CONECT C24 4 N5 C23 H24 H24A CONECT C23 4 C24 N6 H23 H23A CONECT N6 3 C23 C25 C22 CONECT C25 4 N6 H25 H25A H25B CONECT C22 4 N6 C21 H22 H22A CONECT C21 4 N5 C22 H21 H21A CONECT C17 3 C20 C18 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C14 H19 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C19 C15 N4 CONECT N4 3 C14 C13 HN4 CONECT C13 3 N4 N3 N2 CONECT N3 2 C13 C10 CONECT N2 2 C13 C12 CONECT C12 3 N2 C9 H12 CONECT C9 3 C12 C10 C8 CONECT C10 3 N3 C9 C3 CONECT C8 4 C9 N1 H8 H8A CONECT N1 2 C8 C7 CONECT C7 3 N1 C2 C11 CONECT C2 3 C7 C3 C1 CONECT C3 3 C10 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 CL1 CONECT CL1 1 C6 CONECT C11 3 C7 C26 C30 CONECT C26 3 C11 F2 C27 CONECT F2 1 C26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C11 C29 F1 CONECT F1 1 C30 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HN4 1 N4 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET 97B 65 HETNAM 97B 9-chloro-7-(2,6-difluorophenyl)-N-{4-[(4-methylpiperazi HETNAM 2 97B n-1-yl)carbonyl]phenyl}-5H-pyrimido[5,4-d][2]benzazepin HETNAM 3 97B -2-amine FORMUL 97B C30 H25 Cl1 F2 N6 O1 RESIDUE 980 65 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 S4 C24 CONECT S4 2 C3 C5 CONECT C5 3 S4 C6 C10 CONECT C6 3 C2 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 C17 CONECT N9 2 C8 C10 CONECT C10 3 C5 N9 N11 CONECT N11 3 C10 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 O14 H13 H13A CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H15 H15A CONECT C16 4 N11 C15 H16 H16A CONECT C17 3 C8 C18 C22 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 N23 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H22 CONECT N23 3 C20 HN23 HN2A CONECT C24 4 C3 N25 H24 H24A CONECT N25 3 C24 C26 C30 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 N28 H27 H27A CONECT N28 3 C27 C29 C31 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 N25 C29 H30 H30A CONECT C31 3 N28 O32 C33 CONECT O32 1 C31 CONECT C33 4 C31 C35 O36 H33 CONECT C35 4 C33 H35 H35A H35B CONECT O36 2 C33 HO36 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT HO36 1 O36 END HET 980 65 HETNAM 980 (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morph HETNAM 2 980 olin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin- HETNAM 3 980 1-yl)-2-hydroxypropan-1-one FORMUL 980 C23 H30 N8 O3 S1 RESIDUE 982 24 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 N1 HC3 CONECT N1 2 C3 C5 CONECT C5 3 N1 C6 S10 CONECT C6 3 C1 C5 C12 CONECT S10 2 C5 C11 CONECT C11 3 S10 C12 C13 CONECT C12 3 C6 C11 O15 CONECT C13 3 C11 O14 O21 CONECT O14 1 C13 CONECT O15 2 C12 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 3 C16 O20 O22 CONECT O20 1 C17 CONECT O21 2 C13 H21 CONECT O22 2 C17 H22 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 O21 CONECT H22 1 O22 END HET 982 24 HETNAM 982 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC AC HETNAM 2 982 ID FORMUL 982 C10 H7 N1 O5 S1 RESIDUE 983 84 CONECT C49 3 C50 C48 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C48 H53 CONECT C48 3 C49 C53 C47 CONECT C47 4 C48 O46 H471 H472 CONECT O46 2 C47 C44 CONECT C44 3 O46 O45 N43 CONECT O45 1 C44 CONECT N43 3 C44 C34 HN43 CONECT C34 4 N43 C35 C33 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 3 C35 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C41 H38 CONECT C41 3 C38 C40 H41 CONECT C40 3 C41 C39 H40 CONECT C39 3 C36 C40 H39 CONECT C33 4 C34 S32 H331 H332 CONECT S32 4 C33 O32 O33 N31 CONECT O32 1 S32 CONECT O33 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 1 P24 CONECT O26 2 P24 HO26 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HN43 1 N43 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HO26 1 O26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 983 84 HETNAM 983 (5S,9R,10R,12S)-12-[3-(AMINOMETHYL)PHENYL]-5-BENZYL-10- HETNAM 2 983 HYDROXY-9-ISOPROPYL-3-OXO-1-PHENYL-2-OXA-7-THIA-4,8-DIA HETNAM 3 983 ZA-10-PHOSPHATRIDECAN-13-OIC ACID 7,7,10-TRIOXIDE FORMUL 983 C31 H40 N3 O8 P1 S1 RESIDUE 984 63 CONECT N1 3 C2 C5 C6 CONECT C2 3 N1 N3 C16 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C35 CONECT C5 3 N1 C4 C36 CONECT C6 4 N1 C7 HC61 HC62 CONECT C7 4 C6 C10 HC71 HC72 CONECT C10 4 C7 H101 H102 H103 CONECT C16 4 C2 C17 C21 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 C31 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C16 C20 H211 H212 CONECT C31 4 N19 H311 H312 H313 CONECT C35 3 C4 C37 C41 CONECT C36 3 C5 C47 N51 CONECT C37 3 C35 C38 H37 CONECT C38 3 C37 C39 CL45 CONECT C39 3 C38 C40 CL46 CONECT C40 3 C39 C41 H40 CONECT C41 3 C35 C40 H41 CONECT CL45 1 C38 CONECT CL46 1 C39 CONECT C47 3 C36 C48 H47 CONECT C48 3 C47 N49 H48 CONECT N49 2 C48 C50 CONECT C50 3 N49 N51 N54 CONECT N51 2 C36 C50 CONECT N54 3 C50 C55 H54 CONECT C55 4 N54 C56 C57 H55 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C55 C56 H571 H572 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H54 1 N54 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 END HET 984 63 HETNAM 984 CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)-PI HETNAM 2 984 PERIDIN]-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL HETNAM 3 984 }AMINE FORMUL 984 C25 H30 Cl2 N6 RESIDUE 985 47 CONECT C1 3 N2 C6 C13 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 N1 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H6 CONECT N1 3 C3 C2 C7 CONECT C2 4 N1 C11 H2 H2A CONECT C11 4 C2 N3 H11 H11A CONECT N3 3 C11 C5 C8 CONECT C5 4 N3 C14 H5 H5A CONECT C14 4 C5 C7 H14 H14A CONECT C7 4 N1 C14 H7 H7A CONECT C8 4 N3 H8 H8A H8B CONECT C10 3 C16 C15 H10 CONECT C16 3 C10 C12 H16 CONECT C12 3 C16 C13 H12 CONECT C13 3 C1 C12 C17 CONECT C17 3 C13 C15 H17 CONECT C15 3 C10 C17 C18 CONECT C18 3 C15 C19 H18 CONECT C19 3 C18 C9 H19 CONECT C9 3 C19 O1 O2 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HO1 1 O1 END HET 985 47 HETNAM 985 (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]p HETNAM 2 985 henyl}prop-2-enoic acid FORMUL 985 C19 H22 N4 O2 RESIDUE 988 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 C19 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C13 3 C2 C15 H13 CONECT C15 3 C13 C17 C35 CONECT C17 3 C15 C19 H17 CONECT C19 3 C3 C17 C22 CONECT C22 3 C19 C24 C28 CONECT C24 3 C22 C25 H24 CONECT C25 3 C24 C26 N50 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C22 C27 H28 CONECT C35 4 C15 C37 H35 H35A CONECT C37 3 C35 C39 C43 CONECT C39 3 C37 C40 H39 CONECT C40 3 C39 N41 H40 CONECT N41 2 C40 C42 CONECT C42 3 N41 C43 H42 CONECT C43 3 C37 C42 H43 CONECT N50 3 C25 O52 O54 CONECT O52 1 N50 CONECT O54 1 N50 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 END HET 988 41 HETNAM 988 8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline FORMUL 988 C21 H15 N3 O2 RESIDUE 989 70 CONECT O22 2 C21 H22 CONECT C21 3 O22 O23 C18 CONECT O23 1 C21 CONECT C18 3 C21 O20 N17 CONECT O20 1 C18 CONECT N17 3 C18 C19 C10 CONECT C19 3 N17 C28 C24 CONECT C28 3 C19 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C19 C25 C33 CONECT C33 3 C24 O34 O35 CONECT O34 1 C33 CONECT O35 2 C33 H35 CONECT C10 3 N17 C9 C4 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C3 C36 CONECT C3 3 C7 C4 C2 CONECT C4 3 C10 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 H2 CONECT C36 4 C7 C37 H361 H362 CONECT C37 4 C36 N41 C40 H37 CONECT N41 3 C37 C61 H41 CONECT C61 3 N41 O66 C62 CONECT O66 1 C61 CONECT C62 4 C61 H621 H622 H623 CONECT C40 3 C37 O43 N44 CONECT O43 1 C40 CONECT N44 3 C40 C45 H44 CONECT C45 4 N44 C46 H451 H452 CONECT C46 4 C45 C49 H461 H462 CONECT C49 4 C46 C52 H491 H492 CONECT C52 4 C49 C55 H521 H522 CONECT C55 4 C52 H551 H552 H553 CONECT H22 1 O22 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H35 1 O35 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H41 1 N41 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H44 1 N44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 END HET 989 70 HETSYN 989 COMPOUND 12, N-ACETYL-4-[(CARBOXYCARBONYL)(2-CARBOXYPHE HETSYN 2 989 NYL)AMINO]-N-PENTYL-1-NAPTHYLALANIAMIDE HETNAM 989 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALE HETNAM 2 989 N-1-YL]-OXALYL-AMINO}-BENZOIC ACID FORMUL 989 C29 H31 N3 O7 RESIDUE 98J 17 CONECT C12 3 O14 O13 C3 CONECT O1 1 C2 CONECT O14 1 C12 CONECT O13 2 C12 H13 CONECT C3 4 C12 C2 H31C H32C CONECT C2 3 O1 C3 C9 CONECT C9 4 C2 C10 H91C H92C CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 H11 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H13 1 O13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 O11 END HET 98J 17 HETNAM 98J 5-HYDROXY-3-OXOPENTANOIC ACID FORMUL 98J C5 H8 O4 RESIDUE 98P 54 CONECT N22 3 C3 HN22 HN2A CONECT C3 4 N22 C4 C2 H3 CONECT C4 3 C3 O26 N23 CONECT O26 1 C4 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 C5 C9 CONECT C5 3 C1 C6 H5 CONECT C9 3 C1 C8 H9 CONECT C6 3 C5 C7 H6 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT N23 3 C4 C10 C16 CONECT C10 4 N23 C11 C14 H10 CONECT C11 3 C10 O27 N24 CONECT O27 1 C11 CONECT C14 4 C10 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N23 C15 H16 H16A CONECT C12 4 C13 N24 H12 H12A CONECT C13 3 C12 C17 C21 CONECT C17 3 C13 N25 H17 CONECT C18 4 N25 H18 H18A H18B CONECT C19 3 C20 N25 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 CL28 CONECT N24 3 C11 C12 HN24 CONECT N25 3 C17 C18 C19 CONECT CL28 1 C21 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN24 1 N24 END HET 98P 54 HETNAM 98P D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-yl)met HETNAM 2 98P hyl]-L-prolinamide FORMUL 98P C21 H26 Cl1 N4 O2 1+ RESIDUE 990 46 CONECT F17 1 C16 CONECT C16 3 F17 C18 C19 CONECT C18 3 C16 C8 H1 CONECT C8 3 C18 C21 C7 CONECT C21 3 C8 N26 C22 CONECT N26 2 C21 C25 CONECT C25 3 N26 O27 C24 CONECT O27 2 C25 C28 CONECT C28 4 O27 H2 H3 H4 CONECT C24 3 C25 C23 H5 CONECT C23 3 C24 C22 H6 CONECT C22 3 C21 C23 H7 CONECT C19 3 C16 C20 H8 CONECT C20 3 C19 C7 H9 CONECT C7 3 C8 C20 C6 CONECT C6 4 C7 N9 C5 H10 CONECT N9 3 C6 C1 H11 CONECT C1 3 N9 O2 C3 CONECT O2 1 C1 CONECT C5 4 C6 C4 H12 H13 CONECT C4 3 C5 N15 C3 CONECT N15 2 C4 C13 CONECT C13 3 N15 N14 N12 CONECT N14 3 C13 H14 H15 CONECT N12 2 C13 C10 CONECT C10 3 N12 C3 C11 CONECT C3 3 C1 C4 C10 CONECT C11 4 C10 H16 H17 H18 CONECT H1 1 C18 CONECT H2 1 C28 CONECT H3 1 C28 CONECT H4 1 C28 CONECT H5 1 C24 CONECT H6 1 C23 CONECT H7 1 C22 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 C6 CONECT H11 1 N9 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 N14 CONECT H15 1 N14 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C11 END HET 990 46 HETNAM 990 (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)pheny HETNAM 2 990 l]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one FORMUL 990 C20 H18 F1 N5 O2 RESIDUE 991 46 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HCN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C2B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 4 C2B C5B H1A H1B CONECT C2B 4 O5' C1B C3B H2A CONECT C3B 4 C2B C4B H3A H3B CONECT C4B 4 C3B C5B H4A H4B CONECT C5B 4 C1B C4B H5A H5B CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HCN4 1 CN4 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H1A 1 C1B CONECT H1B 1 C1B CONECT H2A 1 C2B CONECT H3A 1 C3B CONECT H3B 1 C3B CONECT H4A 1 C4B CONECT H4B 1 C4B CONECT H5A 1 C5B CONECT H5B 1 C5B END HET 991 46 HETSYN 991 CRA_10991 HETNAM 991 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-INDOL-2-YL}-6-(C HETNAM 2 991 YCLOPENTYLOXY)BENZENOLATE FORMUL 991 C20 H20 Cl1 N3 O2 RESIDUE 992 49 CONECT C6 3 C21 C5 C8 CONECT C21 3 C6 C2 H21 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 C1 C9 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C21 C3 C7 CONECT C1 4 N7 H11C H12C H13C CONECT C7 3 C2 C10 C14 CONECT C10 3 C7 C11 CL1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N21 CONECT C13 3 C12 C14 N22 CONECT C14 3 C7 C13 H14 CONECT N21 3 C12 C23 HA CONECT N22 2 C13 C23 CONECT C23 3 N21 N22 O25 CONECT O25 2 C23 C26 CONECT C26 3 O25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 C18 CONECT C31 3 C26 C30 H31 CONECT C32 4 C29 H321 H322 H323 CONECT CL1 1 C10 CONECT C8 3 C6 C9 H8 CONECT C9 3 N7 C8 H9 CONECT C18 3 C30 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT H21 1 C21 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H11 1 C11 CONECT HA 1 N21 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H28 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H19 1 O19 END HET 992 49 HETNAM 992 5-[[6-chloranyl-5-(1-methylindol-5-yl)-1H-benzimidazol- HETNAM 2 992 2-yl]oxy]-2-methyl-benzoic acid FORMUL 992 C24 H18 Cl1 N3 O3 RESIDUE 993 55 CONECT C35 4 N34 H351 H352 H353 CONECT N34 3 C35 C33 HN34 CONECT C33 3 N34 N32 N29 CONECT N32 2 C33 C31 CONECT C31 3 N32 C30 H31 CONECT C30 3 C31 N29 H30 CONECT N29 3 C33 C30 C28 CONECT C28 4 N29 C25 H281 H282 CONECT C25 3 C28 C26 C24 CONECT C26 3 C25 CL3 C22 CONECT CL3 1 C26 CONECT C24 3 C25 S23 H24 CONECT S23 2 C24 C22 CONECT C22 3 C26 S23 C20 CONECT C20 3 C22 O21 N19 CONECT O21 1 C20 CONECT N19 3 C20 C12 HN19 CONECT C12 3 N19 C13 C11 CONECT C13 3 C12 O17 C14 CONECT O17 2 C13 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C9 CONECT C9 3 C11 O10 N7 CONECT O10 1 C9 CONECT N7 3 C9 C1 HN7 CONECT C1 3 N7 C6 N2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 CL1 C3 CONECT CL1 1 C4 CONECT C3 3 C4 N2 H3 CONECT N2 2 C1 C3 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HN34 1 N34 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H24 1 C24 CONECT HN19 1 N19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 END HET 993 55 HETNAM 993 3-CHLORO-4-(2-METHYLAMINO-IMIDAZOL-1-YLMETHYL)-THIOPHEN HETNAM 2 993 E-2-CARBOXYLIC ACID [4-CHLORO-2-(5-CHLORO-PYRIDIN-2-YLC HETNAM 3 993 ARBAMOYL)-6-METHOXY-PHENYL]-AMIDE FORMUL 993 C23 H19 Cl3 N6 O3 S1 RESIDUE 994 54 CONECT C1 3 C2 C6 O22 CONECT C2 3 C1 C3 O27 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O17 CONECT N9 3 C4 C10 HN9 CONECT C10 3 N9 N11 N15 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 C32 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 H14 CONECT N15 2 C10 C14 CONECT O17 2 C6 C18 CONECT C18 4 O17 H181 H182 H183 CONECT O22 2 C1 C23 CONECT C23 4 O22 H231 H232 H233 CONECT O27 2 C2 C28 CONECT C28 4 O27 H281 H282 H283 CONECT C32 3 C12 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N36 H35 CONECT N36 2 C35 C37 CONECT C37 3 C32 N36 N41 CONECT N41 3 C37 C42 HN41 CONECT C42 3 N41 C43 C47 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H14 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HN41 1 N41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 END HET 994 54 HETNAM 994 4-(2-anilinopyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1, HETNAM 2 994 3,5-triazin-2-amine FORMUL 994 C23 H22 N6 O3 RESIDUE 995 66 CONECT CX 3 CY CZ OX CONECT CY 4 CX C6 N2 HY CONECT CZ 3 CX S1 N1 CONECT OX 1 CX CONECT S1 2 CZ C2 CONECT C2 3 S1 C3 H2 CONECT C3 3 C2 N1 H3 CONECT N1 2 CZ C3 CONECT C6 4 CY C7 H61 H62 CONECT C7 4 C6 C19 H71 H72 CONECT N2 3 CY C8 HN2 CONECT C8 3 N2 C9 O3 CONECT C9 4 C8 C10 N3 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT N3 3 C9 C13 HN3 CONECT C13 3 N3 C14 O2 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT O2 1 C13 CONECT O3 1 C8 CONECT C19 4 C7 N4 H191 H192 CONECT N4 3 C19 C20 HN4 CONECT C20 4 N4 N5 N6 H20 CONECT N5 3 C20 HN51 HN52 CONECT N6 3 C20 HN61 HN62 CONECT HY 1 CY CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN4 1 N4 CONECT H20 1 C20 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET 995 66 HETNAM 995 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-C HETNAM 2 995 ARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE FORMUL 995 C20 H36 N6 O3 S1 RESIDUE 996 72 CONECT O21 1 C6 CONECT C6 3 O21 C5 N7 CONECT C5 4 C6 H1 H2 H3 CONECT N7 3 C6 C8 H4 CONECT C8 4 N7 C13 C9 H5 CONECT C13 4 C8 C22 H6 H7 CONECT C22 3 C13 C23 C27 CONECT C23 3 C22 C24 H8 CONECT C24 3 C23 C25 H9 CONECT C25 3 C24 C26 H10 CONECT C26 3 C25 C27 H11 CONECT C27 3 C22 C26 H12 CONECT C9 4 C8 O1 C10 H13 CONECT O1 2 C9 H14 CONECT C10 4 C9 N11 H15 H16 CONECT N11 3 C10 C12 H17 CONECT C12 4 N11 C17 C15 H19 CONECT C17 3 C12 C16 C18 CONECT C16 3 C17 C14 N20 CONECT C14 4 C16 C2 H20 H21 CONECT C2 4 C14 C3 C4 C15 CONECT C3 4 C2 H22 H23 H24 CONECT C4 4 C2 H25 H26 H27 CONECT C15 4 C12 C2 H28 H29 CONECT N20 2 C16 N19 CONECT N19 3 N20 C18 C28 CONECT C18 3 C17 N19 H30 CONECT C28 4 N19 C29 H31 H32 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H33 H34 H35 CONECT C31 4 C29 H36 H37 H38 CONECT C32 4 C29 H39 H40 H41 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 N7 CONECT H5 1 C8 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C23 CONECT H9 1 C24 CONECT H10 1 C25 CONECT H11 1 C26 CONECT H12 1 C27 CONECT H13 1 C9 CONECT H14 1 O1 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 N11 CONECT H19 1 C12 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C3 CONECT H23 1 C3 CONECT H24 1 C3 CONECT H25 1 C4 CONECT H26 1 C4 CONECT H27 1 C4 CONECT H28 1 C15 CONECT H29 1 C15 CONECT H30 1 C18 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C30 CONECT H34 1 C30 CONECT H35 1 C30 CONECT H36 1 C31 CONECT H37 1 C31 CONECT H38 1 C31 CONECT H39 1 C32 CONECT H40 1 C32 CONECT H41 1 C32 END HET 996 72 HETNAM 996 N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl HETNAM 2 996 -4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1- HETNAM 3 996 phenylbutan-2-yl]acetamide FORMUL 996 C26 H40 N4 O2 RESIDUE 997 81 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 N5 C6 H43 CONECT C3 3 C1 C7 C8 CONECT C4 3 C1 C9 H35 CONECT N5 3 C2 C10 HN5 CONECT C6 4 C2 C11 HS1 HS2 CONECT C7 4 C3 C11 HW1 HW2 CONECT C8 3 C3 C12 H36 CONECT C9 3 C4 C12 H34 CONECT C10 3 N5 C13 O14 CONECT C11 4 C6 C7 HV1 HV2 CONECT C12 3 C8 C9 H33 CONECT C13 4 C10 N15 C16 HPA CONECT O14 1 C10 CONECT N15 3 C13 C17 C18 CONECT C16 4 C13 C19 HP1 HP2 CONECT C17 3 N15 C20 O21 CONECT C18 4 N15 C19 HR1 HR2 CONECT C19 4 C16 C18 OQ2 HQ1 CONECT C20 4 C17 N22 C23 HTA CONECT O21 1 C17 CONECT N22 3 C20 C24 HN22 CONECT C23 4 C20 C25 C26 C27 CONECT C24 3 N22 C28 O29 CONECT C25 4 C23 HT11 HT12 HT13 CONECT C26 4 C23 HT21 HT22 HT23 CONECT C27 4 C23 HT31 HT32 HT33 CONECT C28 4 C24 N30 C31 HAA CONECT O29 1 C24 CONECT N30 3 C28 CNM H30 CONECT C31 4 C28 HB1 HB2 HB3 CONECT CNM 4 N30 HM1 HM2 HM3 CONECT OQ2 2 C19 C CONECT C 3 OQ2 C5 C22 CONECT C5 3 C C14 HD1 CONECT C14 3 C5 C15 HE1 CONECT C15 3 C14 C21 HZ CONECT C21 3 C15 C22 HE2 CONECT C22 3 C C21 HD2 CONECT H43 1 C2 CONECT H35 1 C4 CONECT HN5 1 N5 CONECT HS1 1 C6 CONECT HS2 1 C6 CONECT HW1 1 C7 CONECT HW2 1 C7 CONECT H36 1 C8 CONECT H34 1 C9 CONECT HV1 1 C11 CONECT HV2 1 C11 CONECT H33 1 C12 CONECT HPA 1 C13 CONECT HP1 1 C16 CONECT HP2 1 C16 CONECT HR1 1 C18 CONECT HR2 1 C18 CONECT HQ1 1 C19 CONECT HTA 1 C20 CONECT HN22 1 N22 CONECT HT11 1 C25 CONECT HT12 1 C25 CONECT HT13 1 C25 CONECT HT21 1 C26 CONECT HT22 1 C26 CONECT HT23 1 C26 CONECT HT31 1 C27 CONECT HT32 1 C27 CONECT HT33 1 C27 CONECT HAA 1 C28 CONECT H30 1 N30 CONECT HB1 1 C31 CONECT HB2 1 C31 CONECT HB3 1 C31 CONECT HM1 1 CNM CONECT HM2 1 CNM CONECT HM3 1 CNM CONECT HD1 1 C5 CONECT HE1 1 C14 CONECT HZ 1 C15 CONECT HE2 1 C21 CONECT HD2 1 C22 END HET 997 81 HETSYN 997 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRA HETSYN 2 997 HYDRONAPHTHALEN-1-YL)PROLINAMIDE HETNAM 997 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRY HETNAM 2 997 L]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETR HETNAM 3 997 AHYDRO-NAPHTHALEN-1-YL)-AMIDE FORMUL 997 C31 H42 N4 O4 RESIDUE 998 70 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 N5 C6 H43 CONECT C3 3 C1 C7 C8 CONECT C4 3 C1 C9 H35 CONECT N5 3 C2 C10 H44 CONECT C6 4 C2 C11 HS1 HS2 CONECT C7 4 C3 C11 HW1 HW2 CONECT C8 3 C3 C12 H36 CONECT C9 3 C4 C12 H34 CONECT C10 3 N5 C13 O14 CONECT C11 4 C6 C7 HV1 HV2 CONECT C12 3 C8 C9 H33 CONECT C13 4 C10 N15 C16 HPA CONECT O14 1 C10 CONECT N15 3 C13 C17 C18 CONECT C16 4 C13 C19 HP1 HP2 CONECT C17 3 N15 C20 O21 CONECT C18 4 N15 C19 HR1 HR2 CONECT C19 4 C16 C18 HQ1 HQ2 CONECT C20 4 C17 N22 C23 HTA CONECT O21 1 C17 CONECT N22 3 C20 C24 H53 CONECT C23 4 C20 C25 C26 C27 CONECT C24 3 N22 C28 O29 CONECT C25 4 C23 HT11 HT12 HT13 CONECT C26 4 C23 HT21 HT22 HT23 CONECT C27 4 C23 HT31 HT32 HT33 CONECT C28 4 C24 N30 C31 HAA CONECT O29 1 C24 CONECT N30 3 C28 CNM H67 CONECT C31 4 C28 HB1 HB2 HB3 CONECT CNM 4 N30 HM1 HM2 HM3 CONECT H43 1 C2 CONECT H35 1 C4 CONECT H44 1 N5 CONECT HS1 1 C6 CONECT HS2 1 C6 CONECT HW1 1 C7 CONECT HW2 1 C7 CONECT H36 1 C8 CONECT H34 1 C9 CONECT HV1 1 C11 CONECT HV2 1 C11 CONECT H33 1 C12 CONECT HPA 1 C13 CONECT HP1 1 C16 CONECT HP2 1 C16 CONECT HR1 1 C18 CONECT HR2 1 C18 CONECT HQ1 1 C19 CONECT HQ2 1 C19 CONECT HTA 1 C20 CONECT H53 1 N22 CONECT HT11 1 C25 CONECT HT12 1 C25 CONECT HT13 1 C25 CONECT HT21 1 C26 CONECT HT22 1 C26 CONECT HT23 1 C26 CONECT HT31 1 C27 CONECT HT32 1 C27 CONECT HT33 1 C27 CONECT HAA 1 C28 CONECT H67 1 N30 CONECT HB1 1 C31 CONECT HB2 1 C31 CONECT HB3 1 C31 CONECT HM1 1 CNM CONECT HM2 1 CNM CONECT HM3 1 CNM END HET 998 70 HETSYN 998 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRY HETSYN 2 998 L]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAP HETSYN 3 998 HTHALEN-1-YL)-AMIDE HETNAM 998 N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHT HETNAM 2 998 HALEN-1-YL)PROLINAMIDE FORMUL 998 C25 H38 N4 O3 RESIDUE 999 17 CONECT OD2 2 CG H1 CONECT CG 3 OD2 OD1 CB CONECT OD1 1 CG CONECT CB 4 CG OB CA HB CONECT OB 2 CB H3 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT H1 1 OD2 CONECT HB 1 CB CONECT H3 1 OB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET 999 17 HETNAM 999 (3S)-3-hydroxy-D-aspartic acid FORMUL 999 C4 H7 N1 O5 RESIDUE 99A 71 CONECT C15 4 C8 H151 H152 H153 CONECT C8 3 C15 C9 C7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C14 C11 CONECT C14 3 C10 O2 N2 CONECT O2 1 C14 CONECT N2 3 C14 H21N H22N CONECT C11 3 C10 C13 C12 CONECT C13 4 C11 H131 H132 H133 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C6 CONECT C6 3 C7 O1 N1 CONECT O1 1 C6 CONECT N1 3 C6 C5 H1 CONECT C5 4 N1 C30 C4 H5 CONECT C30 4 C5 C29 H301 H302 CONECT C4 4 C5 C1 H41C H42C CONECT C1 4 C4 C2 N3 HA CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C29 H31C H32C CONECT C29 4 C30 C3 N3 H29 CONECT N3 3 C1 C29 C16 CONECT C16 3 N3 C17 N5 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT N5 2 C16 C28 CONECT C28 3 N5 C19 H28 CONECT C19 3 C18 C28 C20 CONECT C20 3 C19 O3 N4 CONECT O3 1 C20 CONECT N4 3 C20 C21 H4 CONECT C21 4 N4 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H9 1 C9 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H12 1 C12 CONECT H1 1 N1 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H29 1 C29 CONECT HA 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H28 1 C28 CONECT H4 1 N4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H5 1 C5 END HET 99A 71 HETNAM 99A N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabi HETNAM 2 99A cyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxa HETNAM 3 99A mide FORMUL 99A C30 H33 N5 O3 RESIDUE 99B 74 CONECT C1 4 N1 C2 C4 H1 CONECT N1 3 C1 C5 HN1 CONECT O1 1 C8 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C8 C9 HN2 CONECT O2 1 C19 CONECT C3 4 C2 H3 H3A H3B CONECT N3 3 C11 C12 C16 CONECT O3 1 C26 CONECT C4 4 C1 H4 H4A H4B CONECT N4 2 C16 C17 CONECT C5 3 N1 C6 C25 CONECT N5 3 C26 HN5 HN5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C28 CONECT C8 3 O1 N2 C7 CONECT C9 4 N2 C10 C13 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 N3 C10 C15 H11 CONECT C12 4 N3 C13 C14 H12 CONECT C13 4 C9 C12 H13 H13A CONECT C14 4 C12 C15 H14 H14A CONECT C15 4 C11 C14 H15 H15A CONECT C16 3 N3 N4 C23 CONECT C17 3 N4 C18 H17 CONECT C18 3 C17 C19 C24 CONECT C19 3 O2 C18 C20 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C20 C21 H22 H22A CONECT C23 3 C16 C24 H23 CONECT C24 3 C18 C23 H24 CONECT C25 3 C5 C26 C27 CONECT C26 3 O3 N5 C25 CONECT C27 3 C25 C28 H27 CONECT C28 3 C7 C27 C29 CONECT C29 4 C28 H29 H29A H29B CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 99B 74 HETNAM 99B 5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylc HETNAM 2 99B arbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-me HETNAM 3 99B thylbenzene-1,4-dicarboxamide FORMUL 99B C29 H37 N5 O3 RESIDUE 99P 50 CONECT N4 3 C3 H4 H5 CONECT C3 4 N4 C5 C2 H3 CONECT C5 3 C3 O7 N6 CONECT O7 1 C5 CONECT C2 4 C3 C1 H1 H2 CONECT C1 3 C2 C8 C12 CONECT C8 3 C1 C9 H7 CONECT C12 3 C1 C11 H11 CONECT C9 3 C8 C10 H8 CONECT C11 3 C12 C10 H10 CONECT C10 3 C9 C11 H9 CONECT N6 3 C5 C13 C21 CONECT C13 4 N6 C14 C19 H12 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT C19 4 C13 C20 H16 H17 CONECT C20 4 C19 C21 H18 H19 CONECT C21 4 N6 C20 H20 H21 CONECT N16 3 C14 C17 H13 CONECT C17 4 N16 C18 H14 H15 CONECT C18 3 C17 C22 C26 CONECT C22 3 C18 N23 H22 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C18 C25 H25 CONECT H4 1 N4 CONECT H5 1 N4 CONECT H3 1 C3 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H7 1 C8 CONECT H11 1 C12 CONECT H8 1 C9 CONECT H10 1 C11 CONECT H9 1 C10 CONECT H12 1 C13 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H13 1 N16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H22 1 C22 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C26 END HET 99P 50 HETNAM 99P D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide FORMUL 99P C20 H24 N4 O2 RESIDUE 99S 54 CONECT O31 1 C30 CONECT C30 3 O31 O32 C28 CONECT O32 2 C30 C33 CONECT C33 4 O32 H1 H2 H3 CONECT C28 3 C30 C27 S29 CONECT C27 3 C28 C26 H4 CONECT C26 3 C27 C25 H5 CONECT S29 2 C28 C25 CONECT C25 3 C26 S29 C21 CONECT C21 3 C25 C20 C22 CONECT C20 3 C21 C19 H6 CONECT C19 3 C20 C23 C18 CONECT C23 2 C19 N24 CONECT N24 1 C23 CONECT C18 3 C19 C17 H7 CONECT C22 3 C21 C17 H8 CONECT C17 3 C18 C22 C4 CONECT C4 4 C17 C14 C3 C5 CONECT C14 4 C4 C16 C15 H9 CONECT C16 4 C14 H10 H11 H12 CONECT C15 4 C14 H13 H14 H15 CONECT C3 3 C4 C8 C2 CONECT C8 2 C3 N9 CONECT N9 1 C8 CONECT C2 3 C3 N7 O1 CONECT N7 3 C2 H16 H17 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C13 N11 CONECT C13 4 C10 H18 H19 H20 CONECT N11 3 C10 N12 H21 CONECT N12 2 N11 C6 CONECT C6 3 C5 N12 O1 CONECT O1 2 C2 C6 CONECT H1 1 C33 CONECT H2 1 C33 CONECT H3 1 C33 CONECT H4 1 C27 CONECT H5 1 C26 CONECT H6 1 C20 CONECT H7 1 C18 CONECT H8 1 C22 CONECT H9 1 C14 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 N7 CONECT H17 1 N7 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 N11 END HET 99S 54 HETNAM 99S methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2- HETNAM 2 99S yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl HETNAM 3 99S }thiophene-2-carboxylate FORMUL 99S C24 H21 N5 O3 S1 RESIDUE 99T 46 CONECT O32 1 C3 CONECT C3 3 O32 O31 CA3 CONECT O31 2 C3 H1 CONECT CA3 4 C3 N3 H2 H3 CONECT N3 3 CA3 C2 H4 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 C2 CB2 N2 H5 CONECT CB2 4 CA2 SG2 H6 H7 CONECT SG2 2 CB2 C08 CONECT N2 3 CA2 CD1 H8 CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CD1 CB1 H9 H10 CONECT CB1 4 CG1 CA1 H11 H12 CONECT CA1 4 CB1 N1 C1 H13 CONECT N1 3 CA1 H14 H15 CONECT C1 3 CA1 O01 O02 CONECT O01 2 C1 H17 CONECT O02 1 C1 CONECT C08 4 SG2 C09 H18 H19 CONECT C09 4 C08 C10 H20 H21 CONECT C10 3 C09 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H22 CONECT H1 1 O31 CONECT H2 1 CA3 CONECT H3 1 CA3 CONECT H4 1 N3 CONECT H5 1 CA2 CONECT H6 1 CB2 CONECT H7 1 CB2 CONECT H8 1 N2 CONECT H9 1 CG1 CONECT H10 1 CG1 CONECT H11 1 CB1 CONECT H12 1 CB1 CONECT H13 1 CA1 CONECT H14 1 N1 CONECT H15 1 N1 CONECT H17 1 O01 CONECT H18 1 C08 CONECT H19 1 C08 CONECT H20 1 C09 CONECT H21 1 C09 CONECT H22 1 O12 END HET 99T 46 HETSYN 99T S-(propanoic acid)glutathione HETNAM 99T L-gamma-glutamyl-S-(2-carboxyethyl)-L-cysteinylglycine FORMUL 99T C13 H21 N3 O8 S1 RESIDUE 99Z 42 CONECT N01 2 C06 C07 CONECT N02 3 C07 C08 HN02 CONECT N03 3 C06 HN03 HN0A CONECT N04 3 S26 HN04 HN0B CONECT C05 3 C06 C09 S25 CONECT C06 3 N01 N03 C05 CONECT C07 3 N01 N02 S25 CONECT C08 3 N02 C16 C20 CONECT C09 3 C05 C10 O22 CONECT C10 3 C09 C11 C15 CONECT C11 3 C10 C12 C21 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C08 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 S26 CONECT C19 3 C18 C20 H19 CONECT C20 3 C08 C19 H20 CONECT C21 4 C11 H21 H21A H21B CONECT O22 1 C09 CONECT O23 1 S26 CONECT O24 1 S26 CONECT S25 2 C05 C07 CONECT S26 4 N04 C18 O23 O24 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HN04 1 N04 CONECT HN0B 1 N04 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 99Z 42 HETNAM 99Z 4-{[4-amino-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino} HETNAM 2 99Z benzenesulfonamide FORMUL 99Z C17 H16 N4 O3 S2 RESIDUE 9AC 25 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C14 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 3 C12 C13 C15 CONECT N10 2 C11 C14 CONECT C11 3 C5 N10 C12 CONECT C12 3 C8 C9 C11 CONECT C13 3 C1 C9 C14 CONECT C14 3 C4 N10 C13 CONECT C15 3 C9 O16 H9 CONECT O16 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C15 END HET 9AC 25 HETSYN 9AC 9-ACRIDINOYL HETNAM 9AC 9-ACRIDINECARBONYL FORMUL 9AC C14 H9 N1 O1 RESIDUE 9AD 43 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 C11 C13 N9 CONECT N10 2 C12 C14 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT N9 3 C9 H9A H9B CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HD1 CONECT ND2 3 CD3 CD7 CD8 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 ND2 CD2 HD31 HD32 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9A 1 N9 CONECT H9B 1 N9 CONECT HD1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET 9AD 43 HETNAM 9AD 9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMID HETNAM 2 9AD E FORMUL 9AD C18 H20 N4 O1 RESIDUE 9AI 13 CONECT C6 4 C5 N1 H1 H2 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 H5 H6 CONECT C1 3 N1 S6 H8 CONECT N1 3 C6 C1 H4 CONECT S6 1 C1 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C5 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H8 1 C1 CONECT H4 1 N1 END HET 9AI 13 HETNAM 9AI N-prop-2-en-1-ylthioformamide FORMUL 9AI C4 H7 N1 S1 RESIDUE 9AL 37 CONECT N 3 CA H H2 CONECT CA 4 N C2 CB H1 CONECT C2 4 CA O1 C H19 CONECT O1 2 C2 H20 CONECT CB 4 CA H3 H4 H5 CONECT C 3 C2 O N2 CONECT O 1 C CONECT N2 3 C C5 H6 CONECT C5 4 N2 C6 C8 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 4 C6 H10 H11 H12 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H13 CONECT C10 3 C9 C11 H14 CONECT C11 3 C10 C12 H15 CONECT C12 3 C11 C13 H16 CONECT C13 3 C8 C12 H17 CONECT H 1 N CONECT H1 1 CA CONECT H3 1 CB CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 N2 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H2 1 N CONECT H19 1 C2 CONECT H20 1 O1 END HET 9AL 37 HETNAM 9AL (2S,3S)-3-amino-2-hydroxy-N-[(1R)-1-phenylpropyl]butana HETNAM 2 9AL mide FORMUL 9AL C13 H20 N2 O2 RESIDUE 9AM 38 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 N9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT N9 3 C9 HN91 HN92 CONECT O10 1 C10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HN91 1 N9 CONECT HN92 1 N9 END HET 9AM 38 HETNAM 9AM 9-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID FORMUL 9AM C11 H18 N2 O7 RESIDUE 9AP 26 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C5 C6 H3 CONECT C4 3 C2 C6 C7 CONECT C5 3 C1 C3 H5 CONECT C6 3 C3 C4 C11 CONECT C7 3 C4 C8 N1 CONECT C8 3 C7 C9 H8 CONECT N1 3 C7 HN11 HN12 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C12 H10 CONECT C11 3 C6 C9 C14 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C11 C13 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 9AP 26 HETNAM 9AP 9-AMINOPHENANTHRENE FORMUL 9AP C14 H11 N1 RESIDUE 9AR 37 CONECT C1 3 C2 C6 C16 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 C10 CONECT C7 3 C5 C8 C11 CONECT C8 3 C7 C9 C14 CONECT C9 3 C8 C10 H91 CONECT C10 3 C6 C9 N1 CONECT C11 3 C7 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 O6 CONECT C14 3 C8 C13 O1 CONECT C15 4 O2 O3 H151 H152 CONECT C16 3 C1 O4 O5 CONECT C17 4 O1 H171 H172 H173 CONECT O1 2 C14 C17 CONECT O2 2 C3 C15 CONECT O3 2 C4 C15 CONECT O4 1 C16 CONECT O5 2 C16 H51 CONECT O6 2 C13 H61 CONECT O7 1 N1 CONECT O8 1 N1 CONECT N1 3 C10 O7 O8 CONECT H21 1 C2 CONECT H91 1 C9 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H51 1 O5 CONECT H61 1 O6 END HET 9AR 37 HETSYN 9AR 9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOX HETSYN 2 9AR OLE-5-CARBOXYLIC ACID HETNAM 9AR 9-HYDROXY ARISTOLOCHIC ACID FORMUL 9AR C17 H11 N1 O8 RESIDUE 9AT 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O NXT CONECT O 1 C CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT NXT 3 C HXT1 HXT2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HXT1 1 NXT CONECT HXT2 1 NXT CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 END HET 9AT 18 HETSYN 9AT AMIDATED THREONINE HETNAM 9AT (2S,3R)-2-amino-3-hydroxy-butanamide FORMUL 9AT C4 H10 N2 O2 RESIDUE 9AZ 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 N28 CONECT N7 2 C4 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 C10 C13 CONECT C10 3 C5 C9 H4 CONECT C11 3 C8 N12 C14 CONECT N12 3 C11 C13 C17 CONECT C13 4 C9 N12 H5 H7 CONECT C14 3 C11 C15 H6 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 C19 CONECT C17 3 N12 C16 O18 CONECT O18 1 C17 CONECT C19 4 C16 O27 H8 H9 CONECT C20 4 C15 C21 O24 C25 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 H10 CONECT O23 1 C21 CONECT O24 2 C20 H11 CONECT C25 4 C20 C26 H12 H13 CONECT C26 4 C25 H14 H15 H16 CONECT O27 2 C19 H17 CONECT N28 3 C6 H18 H19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C10 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 O22 CONECT H11 1 O24 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 O27 CONECT H18 1 N28 CONECT H19 1 N28 CONECT H7 1 C13 END HET 9AZ 47 HETSYN 9AZ 9 Amino camptothecin, open form HETNAM 9AZ (2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroind HETNAM 2 9AZ olizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid FORMUL 9AZ C20 H19 N3 O5 RESIDUE 9B6 50 CONECT C01 4 O05 H011 H012 H013 CONECT O05 2 C01 C06 CONECT C06 3 O05 N07 C37 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 C34 CONECT C09 3 C08 N10 C30 CONECT N10 3 C09 C11 C26 CONECT C11 3 N10 C12 C20 CONECT C12 3 C11 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 C18 H16 CONECT C18 3 C16 C20 H18 CONECT C20 3 C11 C18 O21 CONECT O21 2 C20 C22 CONECT C22 4 O21 F23 F24 F25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT C26 3 N10 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C30 H28 CONECT C30 3 C09 N28 C31 CONECT C31 3 C30 N33 H31 CONECT N33 2 C31 C34 CONECT C34 3 C08 N33 C35 CONECT C35 3 C34 C37 H35 CONECT C37 3 C06 C35 C38 CONECT C38 3 C37 C39 C46 CONECT C39 3 C38 C40 N44 CONECT C40 4 C39 H401 H402 H403 CONECT N44 2 C39 O45 CONECT O45 2 N44 C46 CONECT C46 3 C38 O45 C47 CONECT C47 4 C46 H471 H472 H473 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H28 1 N28 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET 9B6 50 HETNAM 9B6 7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoro HETNAM 2 9B6 methoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h HETNAM 3 9B6 )-one FORMUL 9B6 C22 H16 F3 N5 O4 RESIDUE 9BB 33 CONECT N 3 CA HN H2 CONECT O8 1 C48 CONECT O9 2 C55 HO9 CONECT CA 3 N CB N13 CONECT CB 3 CA SG HB CONECT SG 2 CB HSG CONECT O10 1 C55 CONECT O11 2 C48 C49 CONECT N13 3 CA C48 HN13 CONECT C48 3 O8 O11 N13 CONECT C49 4 O11 C50 C54 H49 CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C51 C53 C55 H52 CONECT C53 4 C52 C54 H53 H53A CONECT C54 4 C49 C53 H54 H54A CONECT C55 3 O9 O10 C52 CONECT HN 1 N CONECT H2 1 N CONECT HO9 1 O9 CONECT HB 1 CB CONECT HSG 1 SG CONECT HN13 1 N13 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 END HET 9BB 33 HETNAM 9BB trans-4-({[(E)-1-amino-2-sulfanylethenyl]carbamoyl}oxy) HETNAM 2 9BB cyclohexanecarboxylic acid FORMUL 9BB C10 H16 N2 O4 S1 RESIDUE 9BD 46 CONECT C1 4 O1 H1 H1A H1B CONECT C2 4 O1 C3 H2 H2A CONECT C6 3 C5 C7 N2 CONECT C9 3 C4 C8 O3 CONECT C12 3 C11 C13 H12 CONECT C15 3 C11 C14 C16 CONECT C18 3 C17 N5 H18 CONECT O1 2 C1 C2 CONECT C3 4 C2 O2 H3 H3A CONECT O2 2 C3 C4 CONECT C4 3 C9 O2 C5 CONECT C5 3 C6 C4 H5 CONECT C7 3 C6 C8 C11 CONECT C8 3 C9 C7 H8 CONECT O3 2 C9 C10 CONECT C10 4 O3 H10 H10A H10B CONECT C11 3 C12 C15 C7 CONECT C13 3 C12 N1 N4 CONECT N1 2 C13 C14 CONECT C14 3 C15 N1 N3 CONECT C16 3 C15 N2 H16 CONECT N2 2 C6 C16 CONECT N3 3 C14 HN3 HN3A CONECT N4 3 C13 C17 C19 CONECT C17 3 C18 N4 H17 CONECT N5 2 C18 C19 CONECT C19 3 N4 N5 H19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H16 1 C16 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H17 1 C17 CONECT H19 1 C19 END HET 9BD 46 HETNAM 9BD 2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo HETNAM 2 9BD [c][2,7]naphthyridin-4-amine FORMUL 9BD C19 H19 N5 O3 RESIDUE 9BE 19 CONECT S01 1 C02 CONECT C02 3 S01 N03 H2 CONECT N03 3 C02 C04 H1 CONECT C04 4 N03 C05 H3 H4 CONECT C05 3 C04 C06 C10 CONECT C06 3 C05 C07 H5 CONECT C07 3 C06 C08 H6 CONECT C08 3 C07 C09 H7 CONECT C09 3 C08 C10 H8 CONECT C10 3 C05 C09 H9 CONECT H2 1 C02 CONECT H3 1 C04 CONECT H4 1 C04 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 C10 CONECT H1 1 N03 END HET 9BE 19 HETNAM 9BE N-benzylthioformamide FORMUL 9BE C8 H9 N1 S1 RESIDUE 9BM 59 CONECT C01 4 C02 H011 H012 H013 CONECT C02 3 C01 N01 C05 CONECT N01 2 C02 O01 CONECT O01 2 N01 C03 CONECT C03 3 O01 C04 C05 CONECT C04 4 C03 H041 H042 H043 CONECT C05 3 C02 C03 C06 CONECT C06 3 C05 C07 C24 CONECT C07 3 C06 O05 N07 CONECT C09 3 C10 C23 N07 CONECT C10 3 C09 N02 C21 CONECT N02 3 C10 C11 H02 CONECT C11 3 N02 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 C16 C19 C18 C20 CONECT C19 4 C17 H191 H192 H193 CONECT C18 4 C17 H181 H182 H183 CONECT C20 4 C17 H201 H202 H203 CONECT C21 3 C10 C22 C1 CONECT C22 3 C21 N1 H22 CONECT N1 2 C22 C23 CONECT C23 3 C09 N1 C24 CONECT C24 3 C06 C23 H24 CONECT C1 3 C21 O1 O02 CONECT C00 4 O05 H001 H002 H003 CONECT O1 1 C1 CONECT O02 2 C1 HA CONECT O05 2 C07 C00 CONECT N07 2 C07 C09 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H043 1 C04 CONECT H24 1 C24 CONECT H02 1 N02 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT HA 1 O02 CONECT H001 1 C00 CONECT H002 1 C00 CONECT H003 1 C00 END HET 9BM 59 HETNAM 9BM 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol HETNAM 2 9BM -4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid FORMUL 9BM C25 H26 N4 O4 RESIDUE 9C4 26 CONECT OAA 2 CAI HAA CONECT CAI 3 OAA OAB CAN CONECT OAB 1 CAI CONECT CAN 4 CAI OAG CAH CAM CONECT OAG 2 CAN HAG CONECT CAH 4 CAN CAJ HAH1 HAH2 CONECT CAJ 4 CAH OAC CAK HAJ CONECT OAC 2 CAJ HAC CONECT CAK 4 CAJ OAD CAL HAK CONECT OAD 2 CAK HAD CONECT CAL 4 CAK OAE CAM HAL CONECT OAE 2 CAL HAE CONECT CAM 4 CAN CAL OAF HAM CONECT OAF 2 CAM HAF CONECT HAA 1 OAA CONECT HAG 1 OAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAC 1 OAC CONECT HAK 1 CAK CONECT HAD 1 OAD CONECT HAL 1 CAL CONECT HAE 1 OAE CONECT HAF 1 OAF END HET 9C4 26 HETNAM 9C4 (2S)-2-HYDROXY-3-EPIQUINIC ACID FORMUL 9C4 C7 H12 O7 RESIDUE 9CA 22 CONECT C9A 3 C1 C4A N9 CONECT C1 3 C9A C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C9A C4 C4B CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 N9 CONECT N9 3 C9A C8A HN9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 END HET 9CA 22 HETNAM 9CA 9H-CARBAZOLE FORMUL 9CA C12 H9 N1 RESIDUE 9CL 15 CONECT C 4 C1 CL1 H HA CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL1 1 C CONECT H 1 C CONECT HA 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 9CL 15 HETNAM 9CL (chloromethyl)benzene FORMUL 9CL C7 H7 Cl1 RESIDUE 9CR 50 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C12 H10 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 O1 O2 CONECT C16 4 C1 H13 H14 H15 CONECT C17 4 C1 H16 H17 H18 CONECT C18 4 C5 H19 H20 H21 CONECT C19 4 C9 H22 H23 H24 CONECT C20 4 C13 H25 H26 H27 CONECT O1 1 C15 CONECT O2 2 C15 H28 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C14 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C20 CONECT H28 1 O2 END HET 9CR 50 HETNAM 9CR (9cis)-retinoic acid FORMUL 9CR C20 H28 O2 RESIDUE 9CS 70 CONECT C1 4 C2 O5 O9 H1 CONECT C2 4 C1 C3 N6 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 C5 O8 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 N1 H61 H62 CONECT C7 4 C8 C12 N3 H7 CONECT C8 4 C7 C9 O11 H8 CONECT C9 4 C8 C10 O10 H9 CONECT C10 4 C9 C11 O9 H10 CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C7 C11 H121 H122 CONECT C13 4 C14 O11 O12 H13 CONECT C14 4 C13 C15 O13 H14 CONECT C15 4 C14 C16 N4 H15 CONECT C16 4 C15 C17 O14 H16 CONECT C17 4 C16 C18 O12 H17 CONECT C18 4 C17 O15 H181 H182 CONECT N1 3 C6 HN11 HN12 CONECT N2 3 C11 HN21 HN22 CONECT N3 3 C7 HN31 HN32 CONECT N4 3 C15 HN41 HN42 CONECT O5 2 C1 C5 CONECT O7 2 C3 HO7 CONECT O8 2 C4 HO8 CONECT O9 2 C1 C10 CONECT O10 2 C9 HO10 CONECT O11 2 C8 C13 CONECT O12 2 C13 C17 CONECT O13 2 C14 HO13 CONECT O14 2 C16 HO14 CONECT O15 2 C18 HO15 CONECT N6 3 C2 HN61 HN62 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO10 1 O10 CONECT HO13 1 O13 CONECT HO14 1 O14 CONECT HO15 1 O15 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET 9CS 70 HETNAM 9CS (1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-AMINO-3-DEOXY-ALPHA- HETNAM 2 9CS D-GLUCOPYRANOSYL)OXY]-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2 HETNAM 3 9CS ,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSIDE FORMUL 9CS C18 H37 N5 O10 RESIDUE 9D9 22 CONECT O2P 2 P HO2P CONECT P 4 O2P O3P O1P C14 CONECT O3P 2 P HO3P CONECT O1P 1 P CONECT C14 4 P F1 F2 C13 CONECT F1 1 C14 CONECT F2 1 C14 CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 H10 H10A H10B CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET 9D9 22 HETNAM 9D9 (1,1-difluoropentyl)phosphonic acid FORMUL 9D9 C5 H11 F2 O3 P1 RESIDUE 9DA 16 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 C9 HC8 CONECT C9 3 C4 C8 HC9 CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT HC8 1 C8 CONECT HC9 1 C9 END HET 9DA 16 HETNAM 9DA 9-DEAZAADENINE FORMUL 9DA C6 H6 N4 RESIDUE 9DG 17 CONECT C9 3 C8 C4 H9 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 9DG 17 HETNAM 9DG 9-DEAZAGUANINE FORMUL 9DG C6 H6 N4 O1 RESIDUE 9DI 32 CONECT C9 3 C4 C8 C1' CONECT C4 3 C9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 HN7 CONECT C8 3 C9 N7 H8 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C9 O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 9DI 32 HETNAM 9DI 9-DEAZAINOSINE FORMUL 9DI C11 H13 N3 O5 RESIDUE 9DN 44 CONECT N 3 CA S1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT OXT 2 C HXT CONECT S1 4 N O2 O3 C1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 C10 C11 C12 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N1 C5 C9 CONECT C11 4 N1 H111 H112 H113 CONECT C12 4 N1 H121 H122 H123 CONECT H 1 N CONECT HXT 1 OXT CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 END HET 9DN 44 HETNAM 9DN DANSYL-L-ASPARAGINE FORMUL 9DN C16 H19 N3 O5 S1 RESIDUE 9DP 59 CONECT C1 3 CL1 C2 C3 CONECT N1 3 C6 C7 HN1 CONECT O1 1 C7 CONECT CL1 1 C1 CONECT C2 3 C1 CL2 C6 CONECT N2 3 C7 C8 HN2 CONECT O2 2 C24 HO2 CONECT CL2 1 C2 CONECT C3 3 C1 C4 H3 CONECT N3 2 N4 C10 CONECT O3 1 C24 CONECT C4 3 C3 C5 H4 CONECT N4 3 N3 C8 C16 CONECT C5 3 C4 C6 H5 CONECT N5 3 C21 C22 HN5 CONECT C6 3 N1 C2 C5 CONECT C7 3 N1 O1 N2 CONECT C8 3 N2 N4 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 N3 C9 C11 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 C11 H14 H14A H14B CONECT C15 3 C16 C18 H15 CONECT C16 3 N4 C15 C17 CONECT C17 3 C16 C20 H17 CONECT C18 3 C15 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 3 C17 C19 C23 CONECT C21 4 N5 C19 H21 H21A CONECT C22 4 N5 C23 C24 H22 CONECT C23 4 C20 C22 H23 H23A CONECT C24 3 O2 O3 C22 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET 9DP 59 HETNAM 9DP (3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl] HETNAM 2 9DP amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline- HETNAM 3 9DP 3-carboxylic acid FORMUL 9DP C24 H25 Cl2 N5 O3 RESIDUE 9DR 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAN CONECT C5 3 C4 C6 CAF CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAN HAA HAAA HAAB CONECT CAB 4 OAS HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT CAE 2 CAF CAO CONECT CAF 2 C5 CAE CONECT CAG 3 CAI NAP HAG CONECT CAH 3 CAJ NAP HAH CONECT CAI 3 CAG CAX HAI CONECT CAJ 3 CAH CAX HAJ CONECT CAK 3 CAU CAW HAK CONECT CAL 3 CAU CAY HAL CONECT CAM 3 CAW CAY HAM CONECT CAN 4 C4 CAA HAN HANA CONECT CAO 4 CAE CAU HAO HAOA CONECT NAP 2 CAG CAH CONECT OAS 2 CAB CAW CONECT CAU 3 CAK CAL CAO CONECT CAW 3 CAK CAM OAS CONECT CAX 3 CAI CAJ CAY CONECT CAY 3 CAL CAM CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO END HET 9DR 48 HETNAM 9DR 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-y HETNAM 2 9DR n-1-yl}pyrimidine-2,4-diamine FORMUL 9DR C21 H21 N5 O1 RESIDUE 9DS 40 CONECT N 3 CA C6 S8 CONECT CA 4 N C HA HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C6 4 N H61C H62C H63C CONECT S8 4 N O9 O10 C11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C11 3 S8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 N21 CONECT N21 3 C20 C23 C22 CONECT C23 4 N21 H231 H232 H233 CONECT C22 4 N21 H221 H222 H223 CONECT HA 1 CA CONECT HA2 1 CA CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HXT 1 OXT END HET 9DS 40 HETNAM 9DS DANSYL-L-SARCOSINE FORMUL 9DS C15 H18 N2 O4 S1 RESIDUE 9DX 36 CONECT OAC 2 CAN HOAC CONECT CAN 3 OAC OAE CAS CONECT OAE 1 CAN CONECT CAS 4 CAN CB OAL CAJ CONECT CB 4 CAS CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA HN HNA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT OAL 2 CAS CAR CONECT CAR 4 OAL CAP CAQ HAR CONECT CAP 4 CAR OAF CAH HAP CONECT OAF 2 CAP HOAF CONECT CAH 4 CAP CAG HAH HAHA CONECT CAG 4 CAH OAK HAG HAGA CONECT OAK 2 CAG CAQ CONECT CAQ 4 CAR OAK CAJ HAQ CONECT CAJ 4 CAS CAQ HAJ HAJA CONECT HOAC 1 OAC CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HOAF 1 OAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAQ 1 CAQ CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET 9DX 36 HETNAM 9DX (2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl] HETNAM 2 9DX -7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-ca HETNAM 3 9DX rboxylic acid FORMUL 9DX C11 H17 N1 O7 RESIDUE 9EP 44 CONECT CAA 3 OAB CAQ OAS CONECT OAB 2 CAA CAC CONECT CAC 4 OAB CAD HAC HACA CONECT CAD 3 CAC CAF CAR CONECT SAE 2 CAK CAR CONECT CAF 3 CAD CAG NAJ CONECT CAG 3 CAF OAH OAI CONECT OAH 1 CAG CONECT OAI 2 CAG HOAI CONECT NAJ 3 CAF CAK HNAJ CONECT CAK 4 SAE NAJ CAL HAK CONECT CAL 4 CAK NAM CAO HAL CONECT NAM 3 CAL CAN HNAM CONECT CAN 3 NAM CAT OAU CONECT CAO 3 CAL OAP HAO CONECT OAP 1 CAO CONECT CAQ 4 CAA HAQ HAQA HAQB CONECT CAR 4 CAD SAE HAR HARA CONECT OAS 1 CAA CONECT CAT 4 CAN CAV HAT HATA CONECT OAU 1 CAN CONECT CAV 3 CAT CAW SAX CONECT CAW 3 CAV CAZ HAW CONECT SAX 2 CAV CAY CONECT CAY 3 SAX CAZ HAY CONECT CAZ 3 CAW CAY HAZ CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HNAJ 1 NAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAM 1 NAM CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HOAI 1 OAI END HET 9EP 44 HETSYN 9EP Cephalotin, bound form HETNAM 9EP (2R)-5-[(acetyloxy)methyl]-2-{(1R)-2-oxo-1-[(thiophen-2 HETNAM 2 9EP -ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-ca HETNAM 3 9EP rboxylic acid FORMUL 9EP C16 H18 N2 O6 S2 RESIDUE 9F4 42 CONECT F26 1 C23 CONECT C23 3 F26 C22 C24 CONECT C22 3 C23 N21 H22 CONECT N21 2 C22 C20 CONECT C24 3 C23 N25 H24 CONECT N25 2 C24 C20 CONECT C20 3 N21 N25 C12 CONECT C12 3 C20 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C8 CONECT C8 4 C9 C15 C7 H8 CONECT C15 4 C8 C16 C7 H15 CONECT C16 3 C15 N18 O17 CONECT N18 3 C16 O19 H18 CONECT O19 2 N18 H19 CONECT O17 1 C16 CONECT C7 4 C8 C15 C6 H7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H7 1 C7 CONECT H18 1 N18 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H19 1 O19 END HET 9F4 42 HETNAM 9F4 (1R,2R,3R)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-ox HETNAM 2 9F4 idanyl-3-phenyl-cyclopropane-1-carboxamide FORMUL 9F4 C20 H16 F1 N3 O2 RESIDUE 9F9 55 CONECT C01 4 O05 H011 H012 H013 CONECT O05 2 C01 C06 CONECT C06 3 O05 C07 C15 CONECT C07 3 C06 C09 H07 CONECT C09 3 C07 C11 H09 CONECT C11 3 C09 C13 H11 CONECT C13 3 C11 C15 H13 CONECT C15 3 C06 C13 C16 CONECT C16 3 C15 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C20 H18 CONECT C20 3 N18 C21 C39 CONECT C21 3 C20 C23 H21 CONECT C23 3 C21 N24 C36 CONECT N24 3 C23 C25 C29 CONECT C25 4 N24 H251 H252 H253 CONECT C29 3 N24 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 C36 CONECT C32 4 N31 H321 H322 H323 CONECT C36 3 C23 N31 C37 CONECT C37 3 C36 C39 H37 CONECT C39 3 C20 C37 N40 CONECT N40 3 C39 C41 C53 CONECT C41 4 N40 C44 H411 H412 CONECT C44 4 C41 C47 H441 H442 CONECT C47 4 C44 C50 H471 H472 CONECT C50 4 C47 C53 H501 H502 CONECT C53 4 N40 C50 H531 H532 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H18 1 N18 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H37 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H501 1 C50 CONECT H502 1 C50 END HET 9F9 55 HETNAM 9F9 N-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H HETNAM 2 9F9 -benzimidazol-5-yl]-2-methoxybenzamide FORMUL 9F9 C22 H26 N4 O3 RESIDUE 9FK 36 CONECT O22 1 S21 CONECT S21 4 O22 O23 N24 C19 CONECT O23 1 S21 CONECT N24 3 S21 HN1 HN2 CONECT C19 3 S21 S20 C18 CONECT S20 2 C19 C16 CONECT C16 3 S20 C17 C14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 H18 CONECT C14 3 C16 C15 N13 CONECT C15 3 C14 N11 H15 CONECT N11 3 C15 N12 C10 CONECT N12 2 N11 N13 CONECT N13 2 C14 N12 CONECT C10 3 N11 C9 C3 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C4 H7 CONECT C4 3 C7 C3 C5 CONECT C3 3 C10 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 H2 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HN1 1 N24 CONECT HN2 1 N24 END HET 9FK 36 HETNAM 9FK 5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-sul HETNAM 2 9FK fonamide FORMUL 9FK C16 H12 N4 O2 S2 RESIDUE 9FL 23 CONECT C9 4 C8A C9A H1 H2 CONECT C8A 3 C9 C8 C4B CONECT C8 3 C8A C7 H3 CONECT C7 3 C8 C6 H4 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4B H7 CONECT C4B 3 C8A C5 C4A CONECT C4A 3 C4B C9A C4 CONECT C9A 3 C9 C4A C1 CONECT C1 3 C9A C2 H8 CONECT C2 3 C1 C3 H9 CONECT C3 3 C2 C4 H11 CONECT C4 3 C4A C3 H12 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C8 CONECT H4 1 C7 CONECT H6 1 C6 CONECT H7 1 C5 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H11 1 C3 CONECT H12 1 C4 END HET 9FL 23 HETNAM 9FL 9H-fluorene FORMUL 9FL C13 H10 RESIDUE 9GP 31 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 N1 H1 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 C9 CONECT O7 1 C7 CONECT C9 4 C7 O9 H9 H9A CONECT O9 2 C9 HO9 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 END HET 9GP 31 HETNAM 9GP N-(hydroxyacetyl)-beta-D-glucopyranosylamine FORMUL 9GP C8 H15 N1 O7 RESIDUE 9HI 81 CONECT N1 3 C5 C7 C12 CONECT N3 3 C3 HN3 HN3A CONECT C5 3 N1 C1 C27 CONECT C6 4 C13 C12 C14 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 C9 C11 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C30 C18 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C27 H21 CONECT C22 3 C28 C25 H22 CONECT C24 3 C21 C30 H24 CONECT C26 3 C23 C32 H26 CONECT C28 3 C22 C19 F2 CONECT O5 1 C3 CONECT C3 3 N3 O5 C29 CONECT C29 3 C20 C3 C23 CONECT C23 3 C26 C29 H23 CONECT C32 3 C17 C26 N2 CONECT N2 3 C32 S1 HN2 CONECT S1 4 N2 O1 O2 C2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C2 3 S1 C1 C12 CONECT C1 3 C5 C2 C31 CONECT C31 3 C1 C25 C16 CONECT C25 3 C22 C31 H25 CONECT C16 3 C31 C19 H16 CONECT C19 3 C28 C16 H19 CONECT F2 1 C28 CONECT C12 3 N1 C6 C2 CONECT C14 4 C6 H14 H14A H14B CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT C18 3 C15 C27 H18 CONECT F1 1 C30 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H35 H35A CONECT C36 3 C35 O6 O7 CONECT O6 1 C36 CONECT O7 2 C36 HO7 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H23 1 C23 CONECT HN2 1 N2 CONECT H25 1 C25 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H18 1 C18 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO7 1 O7 END HET 9HI 81 HETNAM 9HI (3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-f HETNAM 2 9HI luorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihy HETNAM 3 9HI droxyheptanoic acid FORMUL 9HI C33 H35 F2 N3 O7 S1 RESIDUE 9HL 45 CONECT N01 2 C02 C05 CONECT C02 3 N01 N03 H02 CONECT N03 3 C02 C04 C12 CONECT C04 3 N03 C05 H04 CONECT C05 3 N01 C04 H05 CONECT C1' 3 C2' C23 C6' CONECT N11 2 C12 C16 CONECT C12 3 N03 N11 N13 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 C17 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C20 HN19 CONECT C2' 3 C1' C3' H2' CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C1' C21 C22 H23 CONECT C3' 3 C2' C4' F7' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT F7' 1 C3' CONECT H02 1 C02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN19 1 N19 CONECT H2' 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 9HL 45 HETSYN 9HL 2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)-N-(2-(3-FLUOROPH HETSYN 2 9HL ENYL)CYCLOPROPYLMETHYL)ETHAN-1-AMINE HETNAM 9HL N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2- HETNAM 2 9HL (1H-imidazol-1-yl)pyrimidin-4-yl]ethanamine FORMUL 9HL C19 H20 F1 N5 RESIDUE 9HO 53 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 H1 CONECT C2 4 C1 C3 H12C H22C CONECT C3 4 C2 C4 H13C H23C CONECT C4 4 C3 C5 H14C H24C CONECT C5 4 C4 C6 H15C H25C CONECT C6 4 C5 C7 H16C H26C CONECT C7 4 C6 C8 H17C H27C CONECT C8 4 C7 C9 H18C H28C CONECT C9 4 C8 C10 O3 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H114 H214 CONECT C15 4 C14 C16 H115 H215 CONECT C16 4 C15 C17 H116 H216 CONECT C17 4 C16 C18 H117 H217 CONECT C18 4 C17 H118 H218 H318 CONECT O3 2 C9 H3 CONECT H1 1 O1 CONECT H12C 1 C2 CONECT H22C 1 C2 CONECT H13C 1 C3 CONECT H23C 1 C3 CONECT H14C 1 C4 CONECT H24C 1 C4 CONECT H15C 1 C5 CONECT H25C 1 C5 CONECT H16C 1 C6 CONECT H26C 1 C6 CONECT H17C 1 C7 CONECT H27C 1 C7 CONECT H18C 1 C8 CONECT H28C 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 O3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 END HET 9HO 53 HETNAM 9HO (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid FORMUL 9HO C18 H32 O3 RESIDUE 9HP 33 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 N5 HC4 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 HC6 CONECT C10 3 C1 C11 C16 CONECT C11 3 C10 C12 N19 CONECT C12 3 C11 C13 H12 CONECT C13 3 C2 C12 H13 CONECT C16 3 C10 C17 H16 CONECT C17 3 C16 C18 C24 CONECT C18 3 C17 N19 H18 CONECT N19 2 C11 C18 CONECT C22 3 C23 C27 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C17 C23 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 O32 CONECT O32 2 C27 H32 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H32 1 O32 END HET 9HP 33 HETNAM 9HP 9-(4-HYDROXYPHENYL)-2,7-PHENANTHROLINE FORMUL 9HP C18 H12 N2 O1 RESIDUE 9HX 15 CONECT C9 3 C8 C4 H9 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT H2 1 C2 END HET 9HX 15 HETNAM 9HX 9-DEAZAHYPOXANTHINE FORMUL 9HX C6 H5 N3 O1 RESIDUE 9IN 94 CONECT C4 3 O1 C1 H4 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 O1 H3 CONECT O1 2 C4 C3 CONECT C1 3 C4 C2 C5 CONECT C5 3 C1 O2 N2 CONECT O2 1 C5 CONECT N2 3 C5 C6 HN2 CONECT C6 4 N2 C8 C7 H6 CONECT C8 4 C6 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT C7 3 C6 O3 N3 CONECT O3 1 C7 CONECT N3 3 C7 C11 HN3 CONECT C11 4 N3 C12 C15 H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 3 C11 O4 N4 CONECT O4 1 C15 CONECT N4 3 C15 C16 HN4 CONECT C16 4 N4 C17 C21 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C16 O5 N5 CONECT O5 1 C21 CONECT N5 3 C21 C22 HN5 CONECT C22 4 N5 C23 C28 H22 CONECT C23 3 C22 C24 H23 CONECT C28 4 C22 C29 H281 H282 CONECT C29 4 C28 C30 C32 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 N6 H311 H312 CONECT N6 3 C31 C32 HN6 CONECT C32 3 C29 N6 O8 CONECT O8 1 C32 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 O6 O7 CONECT O6 1 C25 CONECT O7 2 C25 C26 CONECT C26 4 O7 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN3 1 N3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN5 1 N5 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN6 1 N6 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET 9IN 94 HETSYN 9IN (E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]- HETSYN 2 9IN 3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL- HETSYN 3 9IN 5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC A HETSYN 4 9IN CID ETHYL ESTER HETNAM 9IN N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-O HETNAM 2 9IN XO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D-L HETNAM 3 9IN EUCINAMIDE FORMUL 9IN C32 H49 N5 O8 RESIDUE 9IP 41 CONECT C1 4 O2 H11A H12A H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 3 N5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H8 CONECT C9 3 C7 C10 C23 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C23 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 N22 CONECT N22 3 C21 H221 H222 CONECT C23 3 C9 C13 H23 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 END HET 9IP 41 HETNAM 9IP N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAM HETNAM 2 9IP INE FORMUL 9IP C18 H18 N4 O1 RESIDUE 9JZ 75 CONECT O3 1 C5 CONECT C5 3 O3 C4 N3 CONECT C4 4 C5 C12 N2 H4 CONECT C12 4 C4 C18 C14 H12 CONECT C18 4 C12 C17 H18 H18A CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C12 C15 H14 H14A CONECT N2 3 C4 C3 HN2 CONECT C3 3 N2 O2 C2 CONECT O2 1 C3 CONECT C2 4 C3 C13 N1 H2 CONECT C13 4 C2 H13 H13A H13B CONECT N1 3 C2 C1 HN1 CONECT C1 4 N1 H1 H1A H1B CONECT N3 3 C5 C9 C6 CONECT C9 4 N3 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C28 C6 H7 CONECT C28 4 C7 H28 H28A H28B CONECT C6 4 N3 C7 C10 H6 CONECT C10 3 C6 O1 N4 CONECT O1 1 C10 CONECT N4 3 C10 C11 HN4 CONECT C11 3 N4 C27 C19 CONECT C27 3 C11 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C19 H24 CONECT C19 3 C11 C24 C20 CONECT C20 3 C19 N6 N5 CONECT N6 2 C20 C23 CONECT C23 3 N6 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 N5 H21 CONECT N5 2 C20 C21 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 END HET 9JZ 75 HETNAM 9JZ (3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]a HETNAM 2 9JZ cetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamid HETNAM 3 9JZ e FORMUL 9JZ C28 H38 N6 O3 RESIDUE 9KQ 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAP CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAA CONECT C5 3 C4 C6 CAD CONECT C6 3 N1 C5 NAQ CONECT CAA 3 C4 CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 C5 CAC HAD CONECT CAK 3 CAL CAP HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 C2 CAK CAO CONECT CAQ 3 NAQ NAT HAQ CONECT NAQ 3 C6 CAQ CAR CONECT CAR 3 NAQ NAS HAR CONECT NAS 2 CAR NAT CONECT NAT 2 CAQ NAS CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR END HET 9KQ 32 HETNAM 9KQ 2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline FORMUL 9KQ C16 H11 N5 RESIDUE 9L9 50 CONECT N2A 3 C2 H2A1 H2A2 CONECT N1 2 C2 C6 CONECT C2 3 N2A N1 N3 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4A C5 CONECT O4A 1 C4 CONECT N5A 3 C5 CAW H5A CONECT C5 3 C4 N5A C6 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 H71N H72N CONECT O8A 1 CAW CONECT N9 3 C1B CAW H9 CONECT C1B 3 N9 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C7B 3 C4B O7B N CONECT O7B 1 C7B CONECT CAW 3 N5A O8A N9 CONECT N 3 C7B CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT O 2 C HB CONECT H2A1 1 N2A CONECT H2A2 1 N2A CONECT H71N 1 N7 CONECT H72N 1 N7 CONECT H9 1 N9 CONECT H2B 1 C2B CONECT H6B 1 C6B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H5A 1 N5A CONECT HN3 1 N3 CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HE2 1 OE2 CONECT HB 1 O END HET 9L9 50 HETNAM 9L9 (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimid HETNAM 2 9L9 in-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioi HETNAM 3 9L9 c acid FORMUL 9L9 C17 H19 N7 O7 RESIDUE 9LI 27 CONECT C1 4 C2 H1 H1A H1B CONECT CL1 1 C11 CONECT C2 3 C1 C3 N6 CONECT CL2 1 C9 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N6 C8 CONECT N6 3 C2 C5 HN6 CONECT C8 3 C5 C9 H8 CONECT C9 3 CL2 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 CL1 C4 C10 CONECT C14 4 C3 C15 H14 H14A CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 HN16 HN1A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT HN6 1 N6 END HET 9LI 27 HETNAM 9LI 2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine FORMUL 9LI C11 H12 Cl2 N2 RESIDUE 9LO 34 CONECT N2A 3 C2 H2A1 H2A2 CONECT N1 2 C2 C6 CONECT C2 3 N2A N1 N3 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4A C5 CONECT O4A 1 C4 CONECT N5A 3 C5 CAW H5A CONECT C5 3 C4 N5A C6 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 H71N H72N CONECT O8A 1 CAW CONECT N9 3 C1B CAW H9 CONECT C1B 3 N9 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C7B 3 C4B O7B OXT CONECT O7B 1 C7B CONECT CAW 3 N5A O8A N9 CONECT H2A1 1 N2A CONECT H2A2 1 N2A CONECT H71N 1 N7 CONECT H72N 1 N7 CONECT H9 1 N9 CONECT H2B 1 C2B CONECT H6B 1 C6B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H5A 1 N5A CONECT HN3 1 N3 CONECT OXT 2 C7B HXT CONECT HXT 1 OXT END HET 9LO 34 HETNAM 9LO 4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]c HETNAM 2 9LO arbamoylamino]benzoic acid FORMUL 9LO C12 H12 N6 O4 RESIDUE 9MG 19 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C3 C12 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C12 CONECT C6 3 C5 O7 N8 CONECT O7 2 C6 HO7 CONECT N8 2 C6 C9 CONECT C9 3 N8 N10 N11 CONECT N10 3 C9 H101 H102 CONECT N11 2 C9 C12 CONECT C12 3 N2 C5 N11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT H101 1 N10 CONECT H102 1 N10 END HET 9MG 19 HETNAM 9MG 9-METHYLGUANINE FORMUL 9MG C6 H7 N5 O1 RESIDUE 9MQ 79 CONECT C20 4 C27 N14 H201 H202 CONECT C27 4 C20 C32 C33 H27 CONECT C32 4 C27 N37 H321 H322 CONECT C33 4 C27 C38 H331 H332 CONECT N37 3 C32 C40 C41 CONECT C38 4 C33 C40 H381 H382 CONECT C40 4 N37 C38 H401 H402 CONECT C41 3 N37 N42 N43 CONECT N42 2 C41 H42 CONECT N43 3 C41 H431 H432 CONECT N3 3 C1 S7 H3 CONECT C1 4 N3 C2 C4 H1 CONECT C2 3 C1 O6 N5 CONECT O6 1 C2 CONECT C4 4 C1 C8 H41C H42C CONECT C8 3 C4 O15 N14 CONECT O15 1 C8 CONECT N14 3 C20 C8 H14 CONECT S7 4 N3 O13 O12 C11 CONECT O13 1 S7 CONECT O12 1 S7 CONECT C18 3 C11 C25 H18 CONECT C11 3 S7 C18 C19 CONECT C19 3 C11 C26 H19 CONECT C26 3 C19 C30 H26 CONECT C35 3 C39 C30 H35 CONECT C39 3 C35 C36 H39 CONECT C36 3 C39 C31 H36 CONECT C31 3 C36 C25 H31 CONECT C25 3 C18 C31 C30 CONECT C30 3 C26 C35 C25 CONECT N5 3 C2 C9 C10 CONECT C9 4 N5 C16 H91C H92C CONECT C10 4 N5 C17 H101 H102 CONECT C16 3 C9 C21 C22 CONECT C17 3 C10 O23 O24 CONECT C21 3 C16 C28 H21 CONECT C22 3 C16 C29 H22 CONECT O23 2 C17 H23 CONECT O24 1 C17 CONECT C28 3 C21 C34 H28 CONECT C29 3 C22 C34 H29 CONECT C34 3 C28 C29 H34 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H42 1 N42 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H3 1 N3 CONECT H1 1 C1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H35 1 C35 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H31 1 C31 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 O23 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H34 1 C34 END HET 9MQ 79 HETNAM 9MQ {Benzyl-[(S)-3-[((S)-1-carbamimidoyl-piperidin-3-ylmeth HETNAM 2 9MQ yl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propiony HETNAM 3 9MQ l]-amino}-acetic acid FORMUL 9MQ C30 H36 N6 O6 S1 RESIDUE 9MR 44 CONECT O2B 2 C2B HO2B CONECT C2B 4 O2B C3B C1B H2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C4B HO4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O6B 2 C6B HO6B CONECT O5B 2 C5B C1B CONECT C1B 4 C2B O5B O3A H1B CONECT O3A 2 C1B C3A CONECT C3A 4 O3A C4A C2A H3A CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT C5M 4 C4A N5A H5M1 H5M2 CONECT N5A 3 C5M C1A HN5A CONECT C1A 4 N5A C2A H1A1 H1A2 CONECT C2A 4 C3A C1A C6A H2A CONECT C6A 4 C2A O6A H6A1 H6A2 CONECT O6A 2 C6A HO6A CONECT HO2B 1 O2B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4B 1 C4B CONECT HO4B 1 O4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO6B 1 O6B CONECT H1B 1 C1B CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HN5A 1 N5A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H2A 1 C2A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6A 1 O6A END HET 9MR 44 HETSYN 9MR CELLOBIOSE-LIKE ISOFAGOMINE HETNAM 9MR (3R,4R,5R)-3-HYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-4-YL BE HETNAM 2 9MR TA-D-GLUCOPYRANOSIDE FORMUL 9MR C12 H23 N1 O8 RESIDUE 9MT 44 CONECT N1 1 C17 CONECT C17 2 N1 C16 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 S H151 H152 CONECT S 2 C15 C14 CONECT C14 3 S C13 C4 CONECT C13 3 C14 C12 C7 CONECT C12 3 C13 C10 H12 CONECT C10 3 C12 O C9 CONECT O 2 C10 C11 CONECT C11 4 O H111 H112 H113 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C13 C8 N CONECT N 2 C7 C5 CONECT C5 3 N C6 C4 CONECT C6 4 C5 H61C H62C H63C CONECT C4 3 C14 C5 C3 CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 C H11C H12C CONECT C 4 C1 HC1 HC2 HC3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H8 1 C8 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET 9MT 44 HETNAM 9MT 3-(3-BUTYL-6-METHOXY-2-METHYL-QUINOLIN-4-YL)SULFANYLPRO HETNAM 2 9MT PANENITRILE FORMUL 9MT C18 H22 N2 O1 S1 RESIDUE 9MU 66 CONECT N12 3 C15 S11 H12 CONECT C15 4 N12 C17 C16 H15 CONECT C17 3 C15 O20 N19 CONECT O20 1 C17 CONECT C16 4 C15 C18 H161 H162 CONECT C18 3 C16 C21 C22 CONECT C21 3 C18 C24 H21 CONECT C22 3 C18 C25 H22 CONECT C24 3 C21 C27 H24 CONECT C25 3 C22 C27 H25 CONECT C27 3 C24 C25 H27 CONECT S11 4 N12 O14 O13 C7 CONECT O14 1 S11 CONECT O13 1 S11 CONECT C3 3 C7 C1 H3 CONECT C7 3 S11 C3 C9 CONECT C9 3 C7 C5 H9 CONECT C5 3 C9 C2 H5 CONECT C6 3 C10 C2 H6 CONECT C10 3 C6 C8 H10 CONECT C8 3 C10 C4 H8 CONECT C4 3 C8 C1 H4 CONECT C1 3 C3 C4 C2 CONECT C2 3 C5 C6 C1 CONECT N19 3 C17 C23 H19 CONECT C23 4 N19 C26 H231 H232 CONECT C26 4 C23 C28 C29 H26 CONECT C28 4 C26 N30 H281 H282 CONECT C29 4 C26 C31 H291 H292 CONECT N30 3 C28 C32 C33 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 N30 C31 H321 H322 CONECT C33 3 N30 N34 N35 CONECT N34 3 C33 H341 H342 CONECT N35 2 C33 H35 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H19 1 N19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H35 1 N35 END HET 9MU 66 HETNAM 9MU (R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAP HETNAM 2 9MU HTHALENE-2-SULFONYLAMINO)-3-PHENYL-PROPIONAMIDE FORMUL 9MU C26 H31 N5 O3 S1 RESIDUE 9MW 113 CONECT CAB 3 CAO HAB1 HAB2 CONECT CAO 3 CAB CBD HAO1 CONECT CBD 4 CAO CBS HBD1 HBD2 CONECT CBS 3 CBD CAT CAU CONECT CAT 3 CBS CAV HAT CONECT CAV 3 CAT CBU HAV CONECT CAU 3 CBS CAW HAU CONECT CAW 3 CAU CBU HAW CONECT CBU 3 CAV CAW CBH CONECT CBH 4 CBU CCC HBH1 HBH2 CONECT CBR 3 OAL N CCC CONECT OAL 1 CBR CONECT N 3 CBR CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O NBJ CONECT O 1 C CONECT NBJ 3 C CBB HBJ CONECT CBB 4 NBJ CAN HBB1 HBB2 CONECT CAN 3 CBB CAA HAN1 CONECT CAA 3 CAN HAA1 HAA2 CONECT OAM 2 CCC HAM CONECT CBF 4 CBC CCC HBF1 HBF2 CONECT CBC 4 CBF CBE HBC1 HBC2 CONECT CBE 4 CBC NCA HBE1 HBE2 CONECT NCA 3 CBE NBM CBG CONECT NBM 3 NCA CBQ HBM CONECT CBQ 3 NBM OAK CBZ CONECT CCC 4 CBH CBR OAM CBF CONECT OAK 1 CBQ CONECT CBZ 4 CBQ CCB NBK HBZ CONECT CCB 4 CBZ CAG CAH CAF CONECT CAG 4 CCB HAG1 HAG2 HAG3 CONECT CAH 4 CCB HAH1 HAH2 HAH3 CONECT CAF 4 CCB HAF1 HAF2 HAF3 CONECT NBK 3 CBZ CBO HBK CONECT CBO 3 NBK OAI OBN CONECT OAI 1 CBO CONECT OBN 2 CBO CAC CONECT CAC 4 OBN HAC1 HAC2 HAC3 CONECT CBG 4 NCA CBT HBG1 HBG2 CONECT CBT 3 CBG CAX CAY CONECT CAX 3 CBT CAZ HAX CONECT CAZ 3 CAX CBW HAZ CONECT CAY 3 CBT CBA HAY CONECT CBA 3 CAY CBW HBA CONECT CBW 3 CAZ CBA CBV CONECT CBV 3 CBW CAR CAS CONECT CAR 3 CBV CAP HAR CONECT CAP 3 CAR NBI HAP CONECT NBI 2 CAP CAQ CONECT CAQ 3 NBI CAS HAQ CONECT CAS 3 CBV CAQ HAS CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBM 1 NBM CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBZ 1 CBZ CONECT HBK 1 NBK CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HAM 1 OAM CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HAO1 1 CAO CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HBJ 1 NBJ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAN1 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA END HET 9MW 113 HETNAM 9MW methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-o HETNAM 2 9MW xo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4- HETNAM 3 9MW (prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzy HETNAM 4 9MW l]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate FORMUL 9MW C43 H58 N6 O6 RESIDUE 9MX 79 CONECT C20 4 C27 N14 H20 H20A CONECT C27 4 C20 C32 C33 H27 CONECT C32 4 C27 N37 H32 H32A CONECT C33 4 C27 C38 H33 H33A CONECT N37 3 C32 C40 C41 CONECT C38 4 C33 C40 H38 H38A CONECT C40 4 N37 C38 H40 H40A CONECT C41 3 N37 N43 N42 CONECT N43 2 C41 HN43 CONECT N42 3 C41 HN42 HN4A CONECT N3 3 C1 S7 HN3 CONECT C1 4 N3 C2 C4 H1 CONECT C2 3 C1 O6 N5 CONECT O6 1 C2 CONECT C4 4 C1 C8 H4 H4A CONECT C8 3 C4 O15 N14 CONECT O15 1 C8 CONECT N14 3 C20 C8 HN14 CONECT S7 4 N3 O12 O13 C11 CONECT O12 1 S7 CONECT O13 1 S7 CONECT C18 3 C11 C25 H18 CONECT C11 3 S7 C18 C19 CONECT C19 3 C11 C26 H19 CONECT C26 3 C19 C30 H26 CONECT C35 3 C39 C30 H35 CONECT C39 3 C35 C36 H39 CONECT C36 3 C39 C31 H36 CONECT C31 3 C36 C25 H31 CONECT C25 3 C18 C31 C30 CONECT C30 3 C26 C35 C25 CONECT N5 3 C2 C21 C9 CONECT C21 4 N5 C28 C17 H21 CONECT C28 4 C21 C10 H28 H28A CONECT C10 4 C28 C16 C29 H10 CONECT C16 4 C10 C9 H16 H16A CONECT C9 4 N5 C16 H9 H9A CONECT C17 3 C21 O23 O24 CONECT O23 1 C17 CONECT O24 2 C17 HO24 CONECT C29 4 C10 H29 H29A H29B CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H27 1 C27 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT HN43 1 N43 CONECT HN42 1 N42 CONECT HN4A 1 N42 CONECT HN3 1 N3 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H35 1 C35 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H31 1 C31 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO24 1 O24 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 9MX 79 HETNAM 9MX (R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl HETNAM 2 9MX )-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl] HETNAM 3 9MX -4-methyl-piperidine-2-carboxylic acid FORMUL 9MX C28 H38 N6 O6 S1 RESIDUE 9MZ 45 CONECT C2 3 C3 C1 H2 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C8 C1 CONECT F28 1 C27 CONECT C27 4 F28 F30 F29 C25 CONECT F30 1 C27 CONECT F29 1 C27 CONECT C25 3 C27 C26 C24 CONECT C26 3 C25 C21 H26 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C26 C22 N18 CONECT N18 3 C21 C17 H1 CONECT C17 3 N18 O19 C16 CONECT O19 1 C17 CONECT C16 4 C17 C13 H161 H162 CONECT C13 4 C16 C14 S12 H13 CONECT C14 3 C13 O20 N15 CONECT O20 1 C14 CONECT N15 2 C14 C11 CONECT C11 3 N15 S12 N10 CONECT S12 2 C13 C11 CONECT N10 3 C11 N9 H9 CONECT N9 2 N10 C8 CONECT C8 3 C6 N9 H8 CONECT C3 3 C2 C4 H3 CONECT C1 3 C2 C6 O1 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H1 1 N18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H13 1 C13 CONECT H9 1 N10 CONECT H8 1 C8 CONECT H3 1 C3 CONECT HO1 1 O1 END HET 9MZ 45 HETNAM 9MZ 2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-o HETNAM 2 9MZ xo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl) HETNAM 3 9MZ phenyl]acetamide FORMUL 9MZ C19 H15 F3 N4 O3 S1 RESIDUE 9NE 46 CONECT N 3 CA S1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT OXT 2 C HXT CONECT S1 4 N O2 O3 C1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 N1 CONECT N1 3 C10 C11 C12 CONECT C11 4 N1 H111 H112 H113 CONECT C12 4 N1 H121 H122 H123 CONECT H 1 N CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HE2 1 OE2 END HET 9NE 46 HETNAM 9NE DANSYL-L-GLUTAMATE FORMUL 9NE C17 H20 N2 O6 S1 RESIDUE 9NF 50 CONECT N 3 CA S1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT O 1 C CONECT OXT 2 C HXT CONECT S1 4 N O2 O3 C1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 C10 C11 C12 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N1 C5 C9 CONECT C11 4 N1 H111 H112 H113 CONECT C12 4 N1 H121 H122 H123 CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HXT 1 OXT END HET 9NF 50 HETNAM 9NF DANSYL-L-PHENYLALANINE FORMUL 9NF C21 H22 N2 O4 S1 RESIDUE 9NH 74 CONECT C1 4 N2 C6 H11 H12 CONECT C2 3 C28 C29 H21 CONECT C3 4 N2 C4 H31 H32 CONECT N6 3 C13 C27 H61N CONECT C7 3 C8 C26 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C26 F4 CONECT C12 3 C13 C24 H121 CONECT C13 3 N6 C12 C15 CONECT C14 4 C10 F1 F3 F2 CONECT C15 3 C13 C16 C22 CONECT C16 4 C15 H161 H162 H163 CONECT C19 3 C18 N4 O3 CONECT C20 3 N1 N4 N7 CONECT C21 4 O3 H211 H212 H213 CONECT C22 3 C15 C23 H221 CONECT C24 3 C12 C23 C25 CONECT C27 3 N6 C18 O1 CONECT C30 3 C29 C5 H301 CONECT C31 3 N7 C28 C5 CONECT C23 3 C22 C24 H231 CONECT C25 3 C24 N3 O2 CONECT N3 3 C25 C26 H31N CONECT C26 3 C7 C11 N3 CONECT F1 1 C14 CONECT F3 1 C14 CONECT F2 1 C14 CONECT N1 2 C20 C17 CONECT C17 3 N1 C18 H171 CONECT C18 3 C19 C27 C17 CONECT N4 2 C19 C20 CONECT N7 3 C20 C31 H71N CONECT F4 1 C11 CONECT O1 1 C27 CONECT O2 1 C25 CONECT O3 2 C19 C21 CONECT C28 3 C2 C31 H281 CONECT C29 3 C2 C30 N5 CONECT C5 3 C30 C31 H51 CONECT N2 3 C1 C3 H21N CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C29 C4 C6 CONECT C6 4 C1 N5 H61 H62 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H61N 1 N6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H121 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H301 1 C30 CONECT H231 1 C23 CONECT H31N 1 N3 CONECT H171 1 C17 CONECT H71N 1 N7 CONECT H281 1 C28 CONECT H51 1 C5 CONECT H21N 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 END HET 9NH 74 HETNAM 9NH N-[5-({[2-fluoro-3-(trifluoromethyl)phenyl]amino}carbon HETNAM 2 9NH yl)-2-methylphenyl]-4-methoxy-2-[(4-piperazin-1-ylpheny HETNAM 3 9NH l)amino]pyrimidine-5-carboxamide FORMUL 9NH C31 H29 F4 N7 O3 RESIDUE 9NR 53 CONECT N 3 CA S1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG NE HD1C HD2C CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT OXT 2 C HXT CONECT S1 4 N O2 O3 C1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 C10 C11 C12 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N1 C5 C9 CONECT C11 4 N1 H111 H112 H113 CONECT C12 4 N1 H121 H122 H123 CONECT H 1 N CONECT HXT 1 OXT CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HE 1 NE END HET 9NR 53 HETNAM 9NR DANSYL-L-ARGININE FORMUL 9NR C18 H25 N5 O4 S1 RESIDUE 9NS 69 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C8 C9 H3 CONECT C4 3 C1 C10 H4 CONECT C5 3 C2 C12 H5 CONECT C6 3 C7 C13 H6 CONECT C7 3 C6 C14 H7 CONECT C8 3 C3 C16 H8 CONECT C9 3 C3 O37 H9 CONECT C10 3 C4 C12 C19 CONECT C11 3 C13 C15 C20 CONECT C12 3 C5 C10 C24 CONECT C13 3 C6 C11 C25 CONECT C14 3 C7 C15 O39 CONECT C15 3 C11 C14 O38 CONECT C16 3 C8 C26 O37 CONECT C17 3 C18 H171 H172 CONECT C18 3 C17 C27 H18 CONECT C19 3 C10 N30 O34 CONECT C20 3 C11 O32 O35 CONECT C21 3 C28 O33 O36 CONECT C22 4 C23 O38 H221 H222 CONECT C23 4 C22 C29 O39 H23 CONECT C24 4 C12 N31 H241 H242 CONECT C25 4 C13 N31 H251 H252 CONECT C26 4 C16 N30 H261 H262 CONECT C27 4 C18 N31 H271 H272 CONECT C28 4 C21 C29 H281 H282 CONECT C29 4 C23 C28 H291 H292 CONECT N30 3 C19 C26 H30 CONECT N31 3 C24 C25 C27 CONECT O32 2 C20 H32 CONECT O33 2 C21 H33 CONECT O34 1 C19 CONECT O35 1 C20 CONECT O36 1 C21 CONECT O37 2 C9 C16 CONECT O38 2 C15 C22 CONECT O39 2 C14 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 N30 CONECT H32 1 O32 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H33 1 O33 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H291 1 C29 CONECT H292 1 C29 END HET 9NS 69 HETNAM 9NS (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-pr HETNAM 2 9NS op-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-d HETNAM 3 9NS ihydro-1,4-benzodioxine-5-carboxylic acid FORMUL 9NS C29 H30 N2 O8 RESIDUE 9NV 46 CONECT N 3 CA S8 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG HD1C HD2C HD3C CONECT OXT 2 C HXT CONECT S8 4 N O9 O10 C11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C11 3 S8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 N21 CONECT N21 3 C20 C23 C22 CONECT C23 4 N21 H231 H232 H233 CONECT C22 4 N21 H221 H222 H223 CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HD3C 1 CD CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HXT 1 OXT END HET 9NV 46 HETNAM 9NV DANSYL-L-NORVALINE FORMUL 9NV C17 H22 N2 O4 S1 RESIDUE 9OD 29 CONECT O9 1 C9 CONECT C9 3 O9 C10 C8 CONECT C10 4 C9 H10 H10A H10B CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 OE1 OE2 CONECT OE1 2 C1 HOE1 CONECT OE2 1 C1 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HOE1 1 OE1 END HET 9OD 29 HETSYN 9OD 9-keto-2(E)-decenoic acid HETNAM 9OD (2Z)-9-oxodec-2-enoic acid FORMUL 9OD C10 H16 O3 RESIDUE 9OH 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 O21 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 4 C11 C13 O22 H121 CONECT C13 4 C12 C14 O22 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C1 CONECT O20 2 C1 H201 CONECT O21 2 C9 H211 CONECT O22 2 C12 C13 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 O20 CONECT H211 1 O21 END HET 9OH 54 HETNAM 9OH (TRANS-12,13-EPOXY)-9-HYDROXY-10(E)-OCTADECENOIC ACID FORMUL 9OH C18 H32 O4 RESIDUE 9PA 57 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C12 CONECT C5 3 C4 O6 C9 CONECT O6 2 C5 C7 CONECT C7 4 O6 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 C5 O8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C11 C13 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 C24 H14 CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 HN23 HN2A CONECT C24 4 C14 C25 H24 H24A CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 9PA 57 HETNAM 9PA 5-[(2S)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpen HETNAM 2 9PA tyl]-1,3-benzodioxole-4-carboxylic acid FORMUL 9PA C20 H30 N2 O5 RESIDUE 9PC 31 CONECT C11 3 C12 C10 CL CONECT C12 3 C11 C8 H1 CONECT N 3 C H2 H3 CONECT C13 3 C1 F1 C5 CONECT C1 3 C13 C2 C CONECT C2 3 C1 C3 F CONECT C3 3 C2 C4 H4 CONECT F1 1 C13 CONECT C 3 N C1 O CONECT O 1 C CONECT C5 3 C13 C4 O1 CONECT C4 3 C3 C5 H5 CONECT F 1 C2 CONECT O1 2 C5 C6 CONECT C6 4 O1 C7 H6 H7 CONECT C7 3 C6 S N1 CONECT S 2 C7 C9 CONECT C9 3 S N2 C8 CONECT N2 2 C9 C10 CONECT C10 3 C11 N2 H8 CONECT CL 1 C11 CONECT C8 3 C12 C9 N1 CONECT N1 2 C7 C8 CONECT H1 1 C12 CONECT H2 1 N CONECT H3 1 N CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C10 END HET 9PC 31 HETSYN 9PC PC190723 HETNAM 9PC 3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2 HETNAM 2 9PC ,6-difluorobenzamide FORMUL 9PC C14 H8 Cl1 F2 N3 O2 S1 RESIDUE 9PE 100 CONECT P 4 O11 O12 O13 O14 CONECT N 3 C12 HN HNA CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 2 P C11 CONECT O14 2 P HO14 CONECT C11 4 O13 C12 H11 H11A CONECT C12 4 N C11 H12 H12A CONECT C1 4 O11 C2 H1 H1A CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H3 H3A CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 H37 H37A H37B CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C2A H29 H29A CONECT C2A 4 C29 C2B H2A H2AA CONECT C2B 4 C2A C2C H2B H2BA CONECT C2C 4 C2B C2D H2C H2CA CONECT C2D 4 C2C C2E H2D H2DA CONECT C2E 4 C2D C2F H2E H2EA CONECT C2F 4 C2E C2G H2F H2FA CONECT C2G 4 C2F C2H H2G H2GA CONECT C2H 4 C2G C2I H2H H2HA CONECT C2I 4 C2H H2I H2IA H2IB CONECT HN 1 N CONECT HNA 1 N CONECT HO14 1 O14 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H2E 1 C2E CONECT H2EA 1 C2E CONECT H2F 1 C2F CONECT H2FA 1 C2F CONECT H2G 1 C2G CONECT H2GA 1 C2G CONECT H2H 1 C2H CONECT H2HA 1 C2H CONECT H2I 1 C2I CONECT H2IA 1 C2I CONECT H2IB 1 C2I END HET 9PE 100 HETSYN 9PE 3-SN-PHOSPHATIDYLETHANOLAMINE HETNAM 9PE (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1- HETNAM 2 9PE [(heptanoyloxy)methyl]ethyl octadecanoate FORMUL 9PE C30 H60 N1 O8 P1 RESIDUE 9PL 31 CONECT N1 3 C2 C5 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 C7 CONECT C6 4 N1 H6 H6A H6B CONECT C7 4 C5 C8 H7 H7A CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 O10 H9 H9A CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 O15 CONECT C12 4 C8 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT O15 1 C11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET 9PL 31 HETSYN 9PL PILOCARPINE HETNAM 9PL (3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]di HETNAM 2 9PL hydrofuran-2(3H)-one FORMUL 9PL C11 H16 N2 O2 RESIDUE 9PO 12 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C1 3 N2 C6 H1 CONECT N2 3 C1 O8 C3 CONECT O8 1 N2 CONECT C3 3 C4 N2 H3 CONECT C6 3 C5 C1 H6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H1 1 C1 END HET 9PO 12 HETNAM 9PO PYRIDINE-N-OXIDE FORMUL 9PO C5 H5 N1 O1 RESIDUE 9PP 33 CONECT N9 3 C8 C4 C10 CONECT C8 3 N9 N7 H81 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 O13 H111 CONECT C12 4 C11 H121 H122 H123 CONECT O13 2 C11 C14 CONECT P 4 C14 O2P O3P O1P CONECT C14 4 O13 P H141 H142 CONECT O2P 1 P CONECT O3P 1 P CONECT O1P 1 P CONECT H81 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 END HET 9PP 33 HETNAM 9PP 2,6-DIAMINO-(S)-9-[2-(PHOSPHONOMETHOXY)PROPYL]PURINE FORMUL 9PP C9 H13 N6 O4 P1 2- RESIDUE 9PQ 55 CONECT O24 1 C23 CONECT C23 3 O24 N25 C16 CONECT N25 3 C23 C26 H1 CONECT C26 4 N25 C27 H2 H3 CONECT C27 4 C26 N7 H4 H5 CONECT N7 3 C27 C12 C8 CONECT C12 4 N7 C11 H7 H8 CONECT C11 4 C12 O10 H9 H10 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 H11 H12 CONECT C8 4 N7 C9 H13 H14 CONECT C16 3 C23 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 C19 CONECT C19 3 C13 C2 C20 CONECT C2 3 C19 C1 C3 CONECT C20 3 C19 C28 C21 CONECT C28 4 C20 O29 H19 H20 CONECT O29 2 C28 H21 CONECT C21 3 C20 C22 H22 CONECT C22 3 C21 C1 H23 CONECT C1 3 C2 C22 C6 CONECT C6 3 C1 C5 H24 CONECT C5 3 C6 C4 H25 CONECT C4 3 C5 C3 H26 CONECT C3 3 C2 C4 H27 CONECT H1 1 N25 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C15 CONECT H16 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 O29 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H24 1 C6 CONECT H25 1 C5 CONECT H26 1 C4 CONECT H27 1 C3 END HET 9PQ 55 HETNAM 9PQ 4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4- HETNAM 2 9PQ yl)ethyl]benzamide FORMUL 9PQ C24 H26 N2 O3 RESIDUE 9PR 21 CONECT C 3 O CA N1 CONECT N 3 CA CD HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD HG HGA CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C C1 HN1 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 END HET 9PR 21 HETNAM 9PR N-methyl-L-prolinamide FORMUL 9PR C6 H12 N2 O1 RESIDUE 9PY 26 CONECT OAB 1 CAI CONECT CAI 3 OAB OAD CAN CONECT OAD 2 CAI HAD CONECT CAN 4 CAI OAG CAH CAK CONECT OAG 2 CAN HAG CONECT CAH 4 CAN CAL HAH1 HAH2 CONECT CAL 4 CAH OAE CAM HAL CONECT OAE 2 CAL HAE CONECT CAM 4 CAL OAF CAJ HAM CONECT OAF 2 CAM HAF CONECT CAJ 3 CAM OAC CAK CONECT OAC 1 CAJ CONECT CAK 4 CAN CAJ CAA HAK CONECT CAA 4 CAK HAA1 HAA2 HAA3 CONECT HAD 1 OAD CONECT HAG 1 OAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAE 1 OAE CONECT HAM 1 CAM CONECT HAF 1 OAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 9PY 26 HETNAM 9PY (2R)-2-METHYL-3-DEHYDROQUINIC ACID FORMUL 9PY C8 H12 O6 RESIDUE 9RA 54 CONECT O53 1 C51 CONECT C51 3 O53 O52 C11 CONECT O52 2 C51 HO52 CONECT C11 3 C51 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 C47 CONECT C9 3 C10 C14 H9 CONECT C47 3 C14 C48 C4 CONECT C48 3 C47 H48 H48A CONECT C4 3 C47 C3 C5 CONECT C3 3 C4 C43 C2 CONECT C43 4 C3 H43 H43A H43B CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C19 C1 CONECT C19 4 C6 C27 C31 C20 CONECT C27 4 C19 H27 H27A H27B CONECT C31 4 C19 H31 H31A H31B CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C1 C39 C35 CONECT C1 3 C2 C6 C22 CONECT C39 4 C22 H39 H39A H39B CONECT C35 4 C22 H35 H35A H35B CONECT HO52 1 O52 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET 9RA 54 HETNAM 9RA 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthale HETNAM 2 9RA n-2-yl)ethenyl]benzoic acid FORMUL 9RA C24 H28 O2 RESIDUE 9RM 28 CONECT CAA 4 CAN HAA HAAA HAAB CONECT OAB 1 CAR CONECT FAC 1 CAS CONECT FAD 1 CAS CONECT FAE 1 CAS CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAO HAG CONECT CAH 3 CAF CAP HAH CONECT CAI 3 CAO CAP HAI CONECT NAJ 2 NAM CAN CONECT NAK 3 CAQ CAR HNAK CONECT NAL 3 CAO CAQ HNAL CONECT NAM 2 NAJ CAR CONECT CAN 3 CAA NAJ CAQ CONECT CAO 3 CAG CAI NAL CONECT CAP 3 CAH CAI CAS CONECT CAQ 3 NAK NAL CAN CONECT CAR 3 OAB NAK NAM CONECT CAS 4 FAC FAD FAE CAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HNAK 1 NAK CONECT HNAL 1 NAL END HET 9RM 28 HETNAM 9RM 6-methyl-5-{[3-(trifluoromethyl)phenyl]amino}-1,2,4-tri HETNAM 2 9RM azin-3(4H)-one FORMUL 9RM C11 H9 F3 N4 O1 RESIDUE 9S3 69 CONECT O 1 C17 CONECT C17 3 O C18 N2 CONECT C18 4 C17 H181 H182 H183 CONECT N2 3 C17 C2 C16 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 H11C H12C H13C CONECT C16 3 N2 C11 C15 CONECT C11 3 C16 C4 C12 CONECT C4 4 C11 N1 C3 H4 CONECT N1 3 C4 C5 H1 CONECT C5 3 N1 C10 C6 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT C3 4 C2 C4 H31C H32C CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C19 CONECT C12 3 C11 C13 H12 CONECT C19 3 C13 C30 C20 CONECT C30 3 C19 C29 H30 CONECT C29 3 C30 C22 H29 CONECT C22 3 C29 C21 C23 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT C23 4 C22 N3 H231 H232 CONECT N3 3 C23 C28 C24 CONECT C28 4 N3 C27 H281 H282 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 N3 C25 H241 H242 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H2 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H15 1 C15 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H1 1 N1 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H30 1 C30 CONECT H20 1 C20 CONECT H29 1 C29 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 END HET 9S3 69 HETNAM 9S3 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-y HETNAM 2 9S3 lmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone FORMUL 9S3 C30 H35 N3 O1 RESIDUE 9TA 24 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 O9 C11 C13 CONECT O9 1 C9 CONECT C10 3 O10 C12 C14 CONECT O10 1 C10 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 C10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 C10 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET 9TA 24 HETNAM 9TA 1,4-BIS-[2-(2-HYDROXY-ETHYLAMINO)-ETHYLAMINO]-ANTHRAQUI HETNAM 2 9TA NONE FORMUL 9TA C14 H8 O2 RESIDUE 9TH 70 CONECT CL 1 IR CONECT C21 4 C22 N3 H211 H212 CONECT C22 3 C21 C23 N21 CONECT C23 3 C22 C26 H23 CONECT N21 3 C22 C24 IR CONECT C24 3 N21 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C23 C25 C27 CONECT C27 3 C26 C28 C30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C32 H29 CONECT C30 3 C27 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C29 C31 S1 CONECT S1 4 C32 O1 O2 N2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N2 3 S1 H21N H22N CONECT N3 3 C21 S2 IR CONECT S2 4 N3 O3 O4 C13 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C13 3 S2 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C1 4 C11 C3 C9 IR CONECT C11 4 C1 H11C H12C H13C CONECT C3 4 C1 C4 C5 IR CONECT C4 4 C3 H41C H42C H43C CONECT C5 4 C3 C6 C7 IR CONECT C6 4 C5 H61C H62C H63C CONECT C7 4 C5 C8 C9 IR CONECT C8 4 C7 H81C H82C H83C CONECT C9 4 C1 C7 C10 IR CONECT C10 4 C9 H101 H102 H103 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H21N 1 N2 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H11C 1 C11 CONECT H12C 1 C11 CONECT H13C 1 C11 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H22N 1 N2 END HET 9TH 70 HETNAM 9TH pentamethylcyclopentadienyl iridium [N-benzensulfonamid HETNAM 2 9TH e-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride FORMUL 9TH C28 H31 Cl1 Ir1 N3 O4 S2 RESIDUE 9TN 85 CONECT CAA 4 CAO HAA1 HAA2 HAA3 CONECT CAB 4 CAP HAB1 HAB2 HAB3 CONECT CAC 4 CBA HAC1 HAC2 HAC3 CONECT CAD 4 CBB HAD1 HAD2 HAD3 CONECT CAE 4 CBE HAE1 HAE2 HAE3 CONECT CAF 4 CBK HAF1 HAF2 HAF3 CONECT CAG 4 CBM HAG1 HAG2 HAG3 CONECT CAO 3 CAA CBB HAO CONECT CAP 4 CAB CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 4 CAS CAU HAT1 HAT2 CONECT CAU 4 CAT CBC HAU1 HAU2 CONECT OAV 2 CBF CBH CONECT CAW 4 CBJ CBM HAW1 HAW2 CONECT OAH 1 CBA CONECT OAI 1 CBC CONECT OAJ 1 CBD CONECT OAK 1 CBF CONECT OAL 2 CBJ HAL CONECT OAM 2 CBK HAM CONECT OAN 2 CBO HAN CONECT OAX 2 CBC CBI CONECT OAY 2 CBA CBM CONECT OAZ 2 CBD CBL CONECT CBA 3 CAC OAH OAY CONECT CBB 3 CAD CAO CBD CONECT CBC 3 CAU OAI OAX CONECT CBD 3 OAJ OAZ CBB CONECT CBE 3 CAE CBG CBL CONECT CBF 3 OAV OAK CBK CONECT CBG 3 CBE CBH CBN CONECT CBH 4 OAV CBG CBO HBH CONECT CBI 4 OAX CBL CBN HBI CONECT CBJ 4 CAW OAL CBO HBJ CONECT CBK 4 CAF OAM CBF CBO CONECT CBL 4 OAZ CBE CBI HBL CONECT CBM 4 CAG CAW OAY CBN CONECT CBN 4 CBG CBI CBM HBN CONECT CBO 4 OAN CBH CBJ CBK CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAO 1 CAO CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HBH 1 CBH CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HBJ 1 CBJ CONECT HAL 1 OAL CONECT HAM 1 OAM CONECT HAN 1 OAN CONECT HBI 1 CBI CONECT HBL 1 CBL CONECT HBN 1 CBN END HET 9TN 85 HETNAM 9TN DEBUTANOYL THAPSIGARGIN FORMUL 9TN C30 H44 O11 RESIDUE 9TP 78 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 O13 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H2 CONECT C7 4 C4 C8 C17 H3 CONECT C8 4 C7 C9 C14 H4 CONECT C9 4 C8 C10 C16 H5 CONECT C10 4 C5 C9 O29 H6 CONECT O11 2 C1 C12 CONECT C12 4 O11 O13 H7 H8 CONECT O13 2 C2 C12 CONECT C14 3 C8 O15 O23 CONECT O15 2 C14 C16 CONECT C16 4 C9 O15 H9 H10 CONECT C17 3 C7 C18 C22 CONECT C18 3 C17 C19 H11 CONECT C19 3 C18 C20 O27 CONECT C20 3 C19 C21 O26 CONECT C21 3 C20 C22 O24 CONECT C22 3 C17 C21 H12 CONECT O23 1 C14 CONECT O24 2 C21 C25 CONECT C25 4 O24 H13 H14 H15 CONECT O26 2 C20 H16 CONECT O27 2 C19 C28 CONECT C28 4 O27 H17 H18 H19 CONECT O29 2 C10 C30 CONECT C30 4 O29 O31 C35 H20 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 C36 H21 CONECT C33 4 C32 C34 O39 H22 CONECT C34 4 C33 C35 O45 H23 CONECT C35 4 C30 C34 O46 H24 CONECT C36 4 C32 O37 H25 H26 CONECT O37 2 C36 C38 CONECT C38 4 O37 O39 C40 H27 CONECT O39 2 C33 C38 CONECT C40 3 C38 S1 C44 CONECT S1 2 C40 C42 CONECT C42 3 S1 C43 H28 CONECT C43 3 C42 C44 H29 CONECT C44 3 C40 C43 H30 CONECT O45 2 C34 H31 CONECT O46 2 C35 H32 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C22 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 O26 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C28 CONECT H20 1 C30 CONECT H21 1 C32 CONECT H22 1 C33 CONECT H23 1 C34 CONECT H24 1 C35 CONECT H25 1 C36 CONECT H26 1 C36 CONECT H27 1 C38 CONECT H28 1 C42 CONECT H29 1 C43 CONECT H30 1 C44 CONECT H31 1 O45 CONECT H32 1 O46 END HET 9TP 78 HETSYN 9TP Teniposide HETNAM 9TP (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo HETNAM 2 9TP -5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1 HETNAM 3 9TP ,3]dioxol-5-yl 4,6-O-(thiophen-2-ylmethylidene)-beta-D- HETNAM 4 9TP glucopyranoside FORMUL 9TP C32 H32 O13 S1 RESIDUE 9UN 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 C19 CONECT C4 3 C3 C5 O9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 HO7 CONECT O8 2 C2 HO8 CONECT O9 2 C4 C10 CONECT C10 3 O9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C13 O17 O18 CONECT O17 1 N16 CONECT O18 1 N16 CONECT C19 3 C3 O20 C23 CONECT O20 2 C19 N21 CONECT N21 2 O20 C22 CONECT C22 3 N21 C23 C24 CONECT C23 3 C19 C22 H23 CONECT C24 3 C22 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 4 N26 C28 C32 H27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 N30 H29 H29A CONECT N30 3 C29 C31 C33 CONECT C31 4 N30 C32 H31 H31A CONECT C32 4 C27 C31 H32 H32A CONECT C33 4 N30 H33 H33A H33B CONECT H1 1 C1 CONECT H5 1 C5 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H23 1 C23 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 END HET 9UN 55 HETNAM 9UN 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylp HETNAM 2 9UN iperidin-4-yl)-1,2-oxazole-3-carboxamide FORMUL 9UN C22 H22 N4 O7 RESIDUE 9UP 31 CONECT CAA 4 OAL H1 H2 H3 CONECT OAL 2 CAA CAN CONECT CAN 3 OAL OAD N1 CONECT OAD 1 CAN CONECT N1 3 CAN CAP H4 CONECT CAP 3 N1 CAR CAF CONECT CAR 3 CAP CAJ CAQ CONECT CAJ 3 CAR CAO H5 CONECT CAF 3 CAP CAE H6 CONECT CAE 3 CAF CAH H7 CONECT CAH 3 CAE CAQ H8 CONECT CAQ 3 CAR CAH CAI CONECT CAI 3 CAQ CAG H9 CONECT CAG 3 CAI CAO H10 CONECT CAO 3 CAJ CAG CAM CONECT CAM 3 CAO N2 N3 CONECT N2 3 CAM H11 H12 CONECT N3 2 CAM H13 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 N1 CONECT H5 1 CAJ CONECT H6 1 CAF CONECT H7 1 CAE CONECT H8 1 CAH CONECT H9 1 CAI CONECT H10 1 CAG CONECT H11 1 N2 CONECT H12 1 N2 CONECT H13 1 N3 END HET 9UP 31 HETNAM 9UP methyl (7-carbamimidoylnaphthalen-1-yl)carbamate FORMUL 9UP C13 H13 N3 O2 RESIDUE 9VU 39 CONECT OAN 1 CAH CONECT CAH 3 OAN NAG CAI CONECT NAG 3 CAH CAC HAG CONECT CAC 3 NAG CAB CAD CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAA CAJ CAE CONECT CAJ 4 CAF HAJ1 HAJ2 HAJ3 CONECT CAE 3 CAF BRA CAD CONECT BRA 1 CAE CONECT CAD 3 CAC CAE CAI CONECT CAI 4 CAH CAD OAL CAM CONECT OAL 2 CAI HAL CONECT CAM 4 CAI CAO HAM1 HAM2 CONECT CAO 3 CAM OAP CAQ CONECT OAP 1 CAO CONECT CAQ 3 CAO CAV CAR CONECT CAV 3 CAQ CAU HAV CONECT CAU 3 CAV OAY CAT CONECT OAY 2 CAU CAX CONECT CAX 4 OAY OAW HAX1 HAX2 CONECT OAW 2 CAX CAT CONECT CAT 3 CAU OAW CAS CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAQ CAS HAR CONECT HAG 1 NAG CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAL 1 OAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAV 1 CAV CONECT HAR 1 CAR CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAS 1 CAS END HET 9VU 39 HETNAM 9VU (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl] HETNAM 2 9VU -4-bromanyl-5-methyl-3-oxidanyl-1H-indol-2-one FORMUL 9VU C18 H14 Br1 N1 O5 RESIDUE 9W7 32 CONECT C 4 C1 H HA HB CONECT F 1 C13 CONECT N 3 O2 O3 C9 CONECT O 2 C4 HO CONECT CL 1 C11 CONECT C1 4 C C2 H1 H1A CONECT O1 2 C5 C6 CONECT C2 3 C1 C3 C13 CONECT O2 1 N CONECT C3 3 C2 C4 H3 CONECT O3 1 N CONECT C4 3 O C3 C5 CONECT C5 3 O1 C4 C12 CONECT C6 3 O1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 CL C6 C10 CONECT C12 3 C5 C13 H12 CONECT C13 3 F C2 C12 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HO 1 O CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 END HET 9W7 32 HETNAM 9W7 2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol FORMUL 9W7 C14 H11 Cl1 F1 N1 O4 RESIDUE 9X6 15 CONECT C3 3 C4 O4 O3 CONECT C4 4 C3 S2 H41C H42C CONECT C2 4 C1 S2 H21C H22C CONECT C1 3 C2 O2 O1 CONECT S2 2 C4 C2 CONECT O4 1 C3 CONECT O3 2 C3 H3 CONECT O2 2 C1 H2 CONECT O1 1 C1 CONECT H3 1 O3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H2 1 O2 END HET 9X6 15 HETSYN 9X6 2-(2-hydroxy-2-oxoethylsulfanyl)ethanoic acid HETNAM 9X6 thiodiglycolic acid FORMUL 9X6 C4 H6 O4 S1 RESIDUE 9Y9 67 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 F5 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C7 H4 CONECT F5 1 C2 CONECT C6 3 C3 C7 C9 CONECT C7 3 C4 C6 S8 CONECT S8 4 C7 N10 O15 O16 CONECT C9 4 C6 C11 H9 H9A CONECT N10 3 S8 C12 C14 CONECT C11 4 C9 C12 C13 H11 CONECT C12 4 N10 C11 H12 H12A CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 N10 C17 H14 H14A CONECT O15 1 S8 CONECT O16 1 S8 CONECT C17 4 C14 C18 O30 H17 CONECT C18 4 C17 N19 C20 H18 CONECT N19 3 C18 C27 HN19 CONECT C20 4 C18 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 N19 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 C31 CONECT O30 2 C17 HO30 CONECT C31 4 O29 C32 C33 C34 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT C34 4 C31 H34 H34A H34B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HO30 1 O30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 9Y9 67 HETNAM 9Y9 tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxi HETNAM 2 9Y9 do-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1 HETNAM 3 9Y9 -phenylbutan-2-yl}carbamate FORMUL 9Y9 C25 H33 F1 N2 O5 S1 RESIDUE 9Z8 39 CONECT O01 1 C02 CONECT C02 3 O01 C03 N05 CONECT C03 4 C02 S04 H031 H032 CONECT S04 2 C03 H32 CONECT N05 3 C02 C06 H05 CONECT C06 4 N05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 C11 H101 H102 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H05 1 N05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 N13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H32 1 S04 END HET 9Z8 39 HETNAM 9Z8 6-(2-Mercaptoacetylamino)-N-phenylhexanamide FORMUL 9Z8 C14 H20 N2 O2 S1 RESIDUE 9ZE 23 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 C11 CONECT C4 3 C2 C6 O7 CONECT C5 3 C3 C6 H3 CONECT C6 3 C4 C5 O9 CONECT O7 2 C4 C8 CONECT C8 4 O7 C10 H4 H5 CONECT O9 2 C6 C10 CONECT C10 4 C8 O9 H6 H7 CONECT C11 3 C3 C12 O13 CONECT C12 4 C11 H8 H9 H10 CONECT O13 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C12 END HET 9ZE 23 HETNAM 9ZE 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone FORMUL 9ZE C10 H10 O3 RESIDUE 9ZP 67 CONECT N2 3 C3 C6 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C3 C4 H51C H52C CONECT C6 3 N2 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 C15 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H121 H122 H123 CONECT C13 3 C10 C14 N16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C8 C14 H15 CONECT N16 3 C13 C18 H16 CONECT C18 3 N16 N19 N23 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 N33 CONECT C21 3 C20 C22 N24 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT N24 3 C21 C25 C28 CONECT C25 3 N24 N26 H25 CONECT N26 2 C25 N27 CONECT N27 3 N26 C28 H27 CONECT C28 4 N24 N27 C29 H28 CONECT C29 4 C28 C31 N33 H29 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT N33 3 C20 C29 C34 CONECT C34 4 N33 C35 C38 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C34 C37 H381 H382 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H14 1 C14 CONECT H16 1 N16 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H27 1 N27 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 END HET 9ZP 67 HETNAM 9ZP 4-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]t HETNAM 2 9ZP riazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropyl-3-meth HETNAM 3 9ZP oxy-benzamide FORMUL 9ZP C25 H32 N8 O2 RESIDUE 9ZT 40 CONECT CAA 4 OAN HAA1 HAA2 HAA3 CONECT OAN 2 CAA CAR CONECT CAR 3 OAN CAK CAJ CONECT CAK 3 CAR CAI HAK CONECT CAI 3 CAK CAQ HAI CONECT CAJ 3 CAR CAH HAJ CONECT CAH 3 CAJ CAQ HAH CONECT CAQ 3 CAI CAH CAL CONECT CAL 4 CAQ CAU HAL1 HAL2 CONECT CAP 3 OAC CAT CAU CONECT OAC 1 CAP CONECT CAT 4 CAP OAF CAS HAT CONECT CAU 4 CAL CAP CAV HAU CONECT OAF 2 CAT HAF CONECT CAS 4 CAT OAE CAM HAS CONECT OAE 2 CAS HAE CONECT CAM 4 CAS CAV HAM1 HAM2 CONECT CAV 4 CAU CAM CAO OAG CONECT CAO 3 CAV OAB OAD CONECT OAB 1 CAO CONECT OAD 2 CAO HAD CONECT OAG 2 CAV HAG CONECT HAD 1 OAD CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAG 1 OAG CONECT HAU 1 CAU CONECT HAS 1 CAS CONECT HAE 1 OAE CONECT HAT 1 CAT CONECT HAF 1 OAF CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 9ZT 40 HETNAM 9ZT (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydrox HETNAM 2 9ZT y-3-oxocyclohexane-1-carboxylic acid FORMUL 9ZT C15 H18 O7 RESIDUE A 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET A 37 HETNAM A ADENOSINE-5'-MONOPHOSPHATE FORMUL A C10 H14 N5 O7 P1 RESIDUE A00 88 CONECT C3 4 C O H31A H32A CONECT C1 4 C2 C H11A H12A CONECT C2 4 C1 C17 H21A H22 CONECT C10 3 C11 S C15 CONECT C4 4 C5 N H41 H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C12 3 C11 C13 H12 CONECT C11 3 C10 C12 H11 CONECT O26 1 C24 CONECT C24 3 O26 O25 N22 CONECT O25 2 C24 C27 CONECT C27 4 O25 H271 H272 H273 CONECT N22 3 C24 C21 HN22 CONECT C21 4 N22 C28 C20 H21 CONECT C28 4 C21 C30 C29 H28 CONECT C30 3 C28 C40 C36 CONECT C40 3 C30 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C39 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C30 C37 H36 CONECT C29 3 C28 C35 C31 CONECT C35 3 C29 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C29 C32 H31 CONECT C20 3 C21 O23 N19 CONECT O23 1 C20 CONECT N19 3 C20 C18 HN19 CONECT C18 4 N19 C17 H181 H182 CONECT C17 4 C2 C18 H171 H172 CONECT C 4 C3 C1 N H CONECT O 2 C3 HO CONECT N 3 C4 C S CONECT S 4 C10 N O8 O9 CONECT O8 1 S CONECT O9 1 S CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 N16 CONECT N16 3 C13 H161 H162 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN22 1 N22 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT HN19 1 N19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H 1 C CONECT HO 1 O CONECT H15 1 C15 CONECT H14 1 C14 CONECT H161 1 N16 CONECT H162 1 N16 END HET A00 88 HETNAM A00 N-[(5S)-5-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-6- HETNAM 2 A00 hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-ph HETNAM 3 A00 enylalaninamide FORMUL A00 C33 H44 N4 O6 S1 RESIDUE A01 33 CONECT O6 1 C5 CONECT C5 3 O6 N4 C7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B H31C H32C CONECT B 4 C3 O1 O2 OXT CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT C7 3 C5 C8 C14 CONECT C8 3 C7 O9 C11 CONECT O9 2 C8 C10 CONECT C10 4 O9 H101 H102 H103 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C7 C13 O15 CONECT O15 2 C14 C15 CONECT C15 4 O15 H151 H152 H153 CONECT OXT 2 B HXT CONECT H4 1 N4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H1 1 O1 CONECT H2 1 O2 CONECT HXT 1 OXT CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET A01 33 HETNAM A01 [(2,6-DIMETHOXYPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-B HETNAM 2 A01 ORON FORMUL A01 C10 H15 B1 N1 O6 1- RESIDUE A02 137 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H1N6 H2N6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CCN CONECT OAL 1 CCC CONECT OAN 2 CCK HOAN CONECT OAO 2 CCL HOAO CONECT OBV 2 CCM CCN CONECT CCC 3 OAL CCM NBR CONECT CCK 4 OAN CCL CCM HCK CONECT CCL 4 OAO CCK CCN HCL CONECT CCM 4 OBV CCC CCK HCM CONECT CCN 4 N9 OBV CCL HCN CONECT CBZ 3 OAI CBG NBS CONECT OAI 1 CBZ CONECT CBG 4 CBZ CAX H1BG H2BG CONECT CAX 4 CBG CAU H1AX H2AX CONECT CAU 4 CAX CAW H1AU H2AU CONECT CAW 4 CAU CBD H1AW H2AW CONECT CBD 4 CAW NBR H1BD H2BD CONECT NBR 3 CCC CBD HNBR CONECT NBS 3 CBZ CCI HNBS CONECT CCI 4 NBS CCB CBJ HCI CONECT CCB 3 CCI OAK NBQ CONECT OAK 1 CCB CONECT CBJ 4 CCI CAZ H1BJ H2BJ CONECT CAZ 4 CBJ CAS H1AZ H2AZ CONECT CAS 4 CAZ CAR H1AS H2AS CONECT CAR 4 CAS NAC H1AR H2AR CONECT NAC 3 CAR H1AC H2AC CONECT CCA 3 OAJ CBH NBT CONECT OAJ 1 CCA CONECT CBH 4 CCA CAY H1BH H2BH CONECT CAY 4 CBH CAT H1AY H2AY CONECT CAT 4 CAY CAV H1AT H2AT CONECT CAV 4 CAT CBC H1AV H2AV CONECT CBC 4 CAV NBQ H1BC H2BC CONECT NBQ 3 CCB CBC HNBQ CONECT NBT 3 CCA CCJ HNBT CONECT CCJ 4 NBT CBK CCD HCJ CONECT CBK 4 CCJ CBB H1BK H2BK CONECT CBB 4 CBK CBF H1BB H2BB CONECT CBF 4 CBB NBP H1BF H2BF CONECT NBP 3 CBF CBX HNBP CONECT CBX 3 NBP NAB NAE CONECT NAB 3 CBX H1AB H2AB CONECT NAE 2 CBX H1AE CONECT CCD 3 CCJ OAM N CONECT OAM 1 CCD CONECT N 3 CCD CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG H1B H2B CONECT CG 4 CB CD H1G H2G CONECT CD 4 CG NE H1D H2D CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ H1H1 H2H1 CONECT NH2 2 CZ H1H2 CONECT C 3 CA O NAF CONECT O 1 C CONECT NAF 3 C H1AF H2AF CONECT H2 1 C2 CONECT H1N6 1 N6 CONECT H2N6 1 N6 CONECT H8 1 C8 CONECT HOAN 1 OAN CONECT HOAO 1 OAO CONECT HCK 1 CCK CONECT HCL 1 CCL CONECT HCM 1 CCM CONECT HCN 1 CCN CONECT H1BG 1 CBG CONECT H2BG 1 CBG CONECT H1AX 1 CAX CONECT H2AX 1 CAX CONECT H1AU 1 CAU CONECT H2AU 1 CAU CONECT H1AW 1 CAW CONECT H2AW 1 CAW CONECT H1BD 1 CBD CONECT H2BD 1 CBD CONECT HNBR 1 NBR CONECT HNBS 1 NBS CONECT HCI 1 CCI CONECT H1BJ 1 CBJ CONECT H2BJ 1 CBJ CONECT H1AZ 1 CAZ CONECT H2AZ 1 CAZ CONECT H1AS 1 CAS CONECT H2AS 1 CAS CONECT H1AR 1 CAR CONECT H2AR 1 CAR CONECT H1AC 1 NAC CONECT H2AC 1 NAC CONECT H1BH 1 CBH CONECT H2BH 1 CBH CONECT H1AY 1 CAY CONECT H2AY 1 CAY CONECT H1AT 1 CAT CONECT H2AT 1 CAT CONECT H1AV 1 CAV CONECT H2AV 1 CAV CONECT H1BC 1 CBC CONECT H2BC 1 CBC CONECT HNBQ 1 NBQ CONECT HNBT 1 NBT CONECT HCJ 1 CCJ CONECT H1BK 1 CBK CONECT H2BK 1 CBK CONECT H1BB 1 CBB CONECT H2BB 1 CBB CONECT H1BF 1 CBF CONECT H2BF 1 CBF CONECT HNBP 1 NBP CONECT H1AB 1 NAB CONECT H2AB 1 NAB CONECT H1AE 1 NAE CONECT HN 1 N CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1D 1 CD CONECT H2D 1 CD CONECT HNE 1 NE CONECT H1H1 1 NH1 CONECT H2H1 1 NH1 CONECT H1H2 1 NH2 CONECT H1AF 1 NAF CONECT H2AF 1 NAF END HET A02 137 HETSYN A02 ARC-1012 HETNAM A02 (10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-a HETNAM 2 A02 mino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]- HETNAM 3 A02 20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaox HETNAM 4 A02 o-2,9,12,19,22-pentaazatetracosan-24-amide FORMUL A02 C40 H70 N18 O9 RESIDUE A03 126 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H1N6 H2N6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CCJ CONECT OAL 1 CBY CONECT OAN 2 CCG HOAN CONECT OAO 2 CCH HOAO CONECT OBR 2 CCI CCJ CONECT CBY 3 OAL CCI NBN CONECT CCG 4 OAN CCH CCI HCG CONECT CCH 4 OAO CCG CCJ HCH CONECT CCI 4 OBR CBY CCG HCI CONECT CCJ 4 N9 OBR CCH HCJ CONECT CBV 3 OAI CBD N CONECT OAI 1 CBV CONECT CBD 4 CBV CAV H1BD H2BD CONECT CAV 4 CBD CAR H1AV H2AV CONECT CAR 4 CAV CAU H1AR H2AR CONECT CAU 4 CAR CBA H1AU H2AU CONECT CBA 4 CAU NBN H1BA H2BA CONECT NBN 3 CBY CBA HNBN CONECT N 3 CBV CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA H1B H2B H3B CONECT C 3 CA O NBM CONECT O 1 C CONECT CBW 3 OAJ CBE NBP CONECT OAJ 1 CBW CONECT CBE 4 CBW CAW H1BE H2BE CONECT CAW 4 CBE CAS H1AW H2AW CONECT CAS 4 CAW CAT H1AS H2AS CONECT CAT 4 CAS CAZ H1AT H2AT CONECT CAZ 4 CAT NBM H1AZ H2AZ CONECT NBM 3 C CAZ HNBM CONECT NBP 3 CBW CCF HNBP CONECT CCF 4 NBP CBG CBZ HCF CONECT CBG 4 CCF CAY H1BG H2BG CONECT CAY 4 CBG CBC H1AY H2AY CONECT CBC 4 CAY NBL H1BC H2BC CONECT NBL 3 CBC CBT HNBL CONECT CBT 3 NBL NAC NAE CONECT NAC 3 CBT H1AC H2AC CONECT NAE 2 CBT H1AE CONECT CBZ 3 CCF OAM NBQ CONECT OAM 1 CBZ CONECT NBQ 3 CBZ CCE HNBQ CONECT CCE 4 NBQ CBF CBU HCE CONECT CBF 4 CCE CAX H1BF H2BF CONECT CAX 4 CBF CBB H1AX H2AX CONECT CBB 4 CAX NBK H1BB H2BB CONECT NBK 3 CBB CBS HNBK CONECT CBS 3 NBK NAB NAD CONECT NAB 3 CBS H1AB H2AB CONECT NAD 2 CBS H1AD CONECT CBU 3 CCE OAH NAF CONECT OAH 1 CBU CONECT NAF 3 CBU H1AF H2AF CONECT H2 1 C2 CONECT H1N6 1 N6 CONECT H2N6 1 N6 CONECT H8 1 C8 CONECT HOAN 1 OAN CONECT HOAO 1 OAO CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCI 1 CCI CONECT HCJ 1 CCJ CONECT H1BD 1 CBD CONECT H2BD 1 CBD CONECT H1AV 1 CAV CONECT H2AV 1 CAV CONECT H1AR 1 CAR CONECT H2AR 1 CAR CONECT H1AU 1 CAU CONECT H2AU 1 CAU CONECT H1BA 1 CBA CONECT H2BA 1 CBA CONECT HNBN 1 NBN CONECT HN 1 N CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT H3B 1 CB CONECT H1BE 1 CBE CONECT H2BE 1 CBE CONECT H1AW 1 CAW CONECT H2AW 1 CAW CONECT H1AS 1 CAS CONECT H2AS 1 CAS CONECT H1AT 1 CAT CONECT H2AT 1 CAT CONECT H1AZ 1 CAZ CONECT H2AZ 1 CAZ CONECT HNBM 1 NBM CONECT HNBP 1 NBP CONECT HCF 1 CCF CONECT H1BG 1 CBG CONECT H2BG 1 CBG CONECT H1AY 1 CAY CONECT H2AY 1 CAY CONECT H1BC 1 CBC CONECT H2BC 1 CBC CONECT HNBL 1 NBL CONECT H1AC 1 NAC CONECT H2AC 1 NAC CONECT H1AE 1 NAE CONECT HNBQ 1 NBQ CONECT HCE 1 CCE CONECT H1BF 1 CBF CONECT H2BF 1 CBF CONECT H1AX 1 CAX CONECT H2AX 1 CAX CONECT H1BB 1 CBB CONECT H2BB 1 CBB CONECT HNBK 1 NBK CONECT H1AB 1 NAB CONECT H2AB 1 NAB CONECT H1AD 1 NAD CONECT H1AF 1 NAF CONECT H2AF 1 NAF END HET A03 126 HETSYN A03 ARC-1039 HETNAM A03 (10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl HETNAM 2 A03 )-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbam HETNAM 3 A03 imidamidopropyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12 HETNAM 4 A03 ,19,22-pentaazatetracosan-24-amide FORMUL A03 C37 H63 N17 O9 RESIDUE A04 26 CONECT OAQ 2 CAB HOAQ CONECT CAB 3 OAQ OAR CAA CONECT OAR 1 CAB CONECT CAA 3 CAB OAP CAD CONECT OAP 2 CAA CAC CONECT CAD 3 CAA CAE HAD CONECT CAE 3 CAD CAC HAE CONECT CAC 3 OAP CAE CAG CONECT CAG 3 CAC CAK CAJ CONECT CAK 3 CAG CAH HAK CONECT CAH 3 CAK CAF HAH CONECT CAF 3 CAH CAI HAF CONECT CAI 3 CAF CAJ HAI CONECT CAJ 3 CAG CAI OAS CONECT OAS 2 CAJ CAL CONECT CAL 4 OAS FAN FAO FAM CONECT FAN 1 CAL CONECT FAO 1 CAL CONECT FAM 1 CAL CONECT HOAQ 1 OAQ CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAI 1 CAI END HET A04 26 HETNAM A04 5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID FORMUL A04 C12 H7 F3 O4 RESIDUE A05 24 CONECT OAN 2 CAB HOAN CONECT CAB 3 OAN OAO CAA CONECT OAO 1 CAB CONECT CAA 3 CAB OAM CAD CONECT OAM 2 CAA CAC CONECT CAD 3 CAA CAE HAD CONECT CAE 3 CAD CAC HAE CONECT CAC 3 OAM CAE CAG CONECT CAG 3 CAC CAK CAJ CONECT CAK 3 CAG CAH HAK CONECT CAH 3 CAK CAF HAH CONECT CAF 3 CAH NAL CAI CONECT NAL 3 CAF OAQ OAP CONECT OAQ 1 NAL CONECT OAP 1 NAL CONECT CAI 3 CAF CAJ HAI CONECT CAJ 3 CAG CAI CLAR CONECT CLAR 1 CAJ CONECT HOAN 1 OAN CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAI 1 CAI END HET A05 24 HETNAM A05 5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID FORMUL A05 C11 H6 Cl1 N1 O5 RESIDUE A06 37 CONECT C1 3 C6 C2 C14 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 CL2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C8 3 C9 C13 N9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 N14 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 N9 CONECT C14 4 C1 C16 C17 H14 CONECT C16 4 C15 C14 H161 H162 CONECT C17 4 C14 C18 H171 H172 CONECT C18 3 C17 O1 O2 CONECT O1 2 C18 HO1 CONECT O2 1 C18 CONECT CL1 1 C11 CONECT N9 3 C8 C15 HA CONECT CL2 1 C4 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H9 1 C9 CONECT HA 1 N9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO1 1 O1 END HET A06 37 HETNAM A06 (3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chloropheny HETNAM 2 A06 l)butanoic acid FORMUL A06 C17 H14 Cl2 N2 O2 RESIDUE A07 38 CONECT C1 3 C2 C6 C17 CONECT CL1 1 C12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 3 CL1 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N20 CONECT C15 3 C14 C16 C22 CONECT C16 3 C15 C17 H16 CONECT C17 3 C1 C12 C16 CONECT N20 3 C14 N21 HN20 CONECT N21 2 N20 C22 CONECT C22 3 C15 N21 N23 CONECT N23 3 C22 C24 HN23 CONECT C24 3 N23 C25 O35 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C29 H26 H26A CONECT C29 4 C26 H29 H29A H29B CONECT O35 1 C24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H16 1 C16 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN20 1 N20 END HET A07 38 HETNAM A07 N-(6-chloro-5-phenyl-1H-indazol-3-yl)butanamide FORMUL A07 C17 H16 Cl1 N3 O1 RESIDUE A08 25 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT C7 4 C4 C8 C16 H5 CONECT C8 3 C7 C9 N14 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 C12 H8 CONECT C12 3 C11 N14 CL2 CONECT N14 2 C8 C12 CONECT CL2 1 C12 CONECT C16 2 C7 N17 CONECT N17 1 C16 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C11 END HET A08 25 HETNAM A08 (2S)-(4-chlorophenyl)(6-chloropyridin-2-yl)ethanenitril HETNAM 2 A08 e FORMUL A08 C13 H8 Cl2 N2 RESIDUE A09 18 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 O3 HN1 CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT O3 2 N1 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET A09 18 HETNAM A09 N-hydroxybenzenesulfonamide FORMUL A09 C6 H7 N1 O3 S1 RESIDUE A0A 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG CM1 CONECT CM1 3 OD2 OM2 HM1 CONECT OM2 1 CM1 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HM1 1 CM1 CONECT HOT 1 OXT END HET A0A 18 HETNAM A0A (2S)-2-AMINO-4-(FORMYLOXY)-4-OXOBUTANOIC ACID FORMUL A0A C5 H7 N1 O5 RESIDUE A0D 48 CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 C3 O4 CONECT C3 4 C2 N5 C8 H3 CONECT O4 1 C2 CONECT N5 3 C3 C6 C19 CONECT C6 4 N5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C3 C7 H8 H8A CONECT C9 4 C10 C11 C18 H9 CONECT C10 4 N1 C9 C16 H10 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 C18 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C10 C15 C17 H16 CONECT C17 4 C12 C16 H17 H17A CONECT C18 4 C9 C14 H18 H18A CONECT C19 4 N5 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET A0D 48 HETSYN A0D PF-877423, (1S,2R)-N-(2-adamantyl)-1-ethyl-pyrrolidine- HETSYN 2 A0D 2-carboxamide HETNAM A0D N-adamantan-2-yl-1-ethyl-D-prolinamide FORMUL A0D C17 H28 N2 O1 RESIDUE A0H 60 CONECT CL 1 C02 CONECT C02 3 CL C03 N06 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 N06 C22 CONECT N06 3 C02 C05 C07 CONECT C07 3 N06 C08 H07 CONECT C08 3 C07 C09 N21 CONECT C09 3 C08 C10 C20 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 C18 CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 S14 HN13 CONECT S14 4 N13 O15 C16 O17 CONECT O15 1 S14 CONECT C16 4 S14 H16 H16A H16B CONECT O17 1 S14 CONECT C18 3 C11 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C09 C19 H20 CONECT N21 2 C08 C22 CONECT C22 3 C05 N21 N23 CONECT N23 3 C22 C24 HN23 CONECT C24 3 N23 C25 C35 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 N28 C34 CONECT N28 3 C27 C29 C33 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 C29 O31 H30 H30A CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H32 H32A CONECT C33 4 N28 C32 H33 H33A CONECT C34 3 C27 C35 H34 CONECT C35 3 C24 C34 H35 CONECT H03 1 C03 CONECT H07 1 C07 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET A0H 60 HETNAM A0H N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo HETNAM 2 A0H [1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide FORMUL A0H C24 H25 Cl1 N6 O3 S1 RESIDUE A0P 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A N3B CONECT PG 4 O1G O2G N3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT O1G 2 PG HO1G CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT O2G 2 PG HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT N3B 3 PB PG HN3B CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO1B 1 O1B CONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2A 1 O2A CONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HN3B 1 N3B CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET A0P 48 HETNAM A0P 9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phospho HETNAM 2 A0P ryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-9H-purin- HETNAM 3 A0P 6-amine FORMUL A0P C10 H17 N6 O12 P3 RESIDUE A11 37 CONECT CL 1 C2 CONECT C2 3 CL C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 3 N5 C7 N8 CONECT C7 3 C2 C6 H7 CONECT N8 3 C6 C9 HN8 CONECT C9 4 N8 C10 C14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C15 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT C15 3 N12 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET A11 37 HETNAM A11 ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBO HETNAM 2 A11 XYLATE FORMUL A11 C13 H18 Cl1 N3 O2 RESIDUE A12 44 CONECT PB 4 O1B O2B O3B C3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HXT CONECT PA 4 O1A O2A C3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT C3A 4 PB PA H3A1 H3A2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HXT 1 O3B CONECT HOA2 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET A12 44 HETSYN A12 ALPHA,BETA-METHYLENEADENOSINE-5'-DIPHOSPHATE HETNAM A12 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER FORMUL A12 C11 H17 N5 O9 P2 RESIDUE A13 18 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 C9 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N7 CONECT N6 2 C1 C5 CONECT N7 3 C5 HN71 HN72 CONECT C8 4 C1 H81 H82 H83 CONECT C9 4 C3 F10 F11 F12 CONECT F10 1 C9 CONECT F11 1 C9 CONECT F12 1 C9 CONECT H2 1 C2 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET A13 18 HETNAM A13 4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE FORMUL A13 C6 H6 F3 N3 RESIDUE A14 46 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 C15 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 C15 H16 CONECT S17 2 C16 C32 CONECT O18 1 C13 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT C30 4 C31 C32 C15 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 S17 C30 C33 C37 CONECT C33 4 C32 H331 H332 H333 CONECT C37 4 C32 H371 H372 H373 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT C15 4 C13 C16 C30 H15 CONECT H2 1 C2 CONECT H20 1 O20 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H30 1 C30 CONECT H43 1 O43 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET A14 46 HETNAM A14 (1S,4S,5S,7R)-7-{[(5S)-5-AMINO-5-CARBOXYPENTANOYL]AMINO HETNAM 2 A14 }-3,3-DIMETHYL-6-OXO-2-THIABICYCLO[3.2.0]HEPTANE-4-CARB HETNAM 3 A14 OXYLIC ACID FORMUL A14 C15 H22 N2 O6 S1 RESIDUE A15 44 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C2 C6 C10 CONECT C12 4 C10 C13 C19 O1 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 CL1 CONECT C16 3 C15 C17 O3 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C12 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL2 CONECT C22 3 C21 C23 O4 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O1 2 C1 C12 CONECT O2 1 C1 CONECT O3 2 C16 HO3 CONECT O4 2 C22 HO4 CONECT CL1 1 C15 CONECT CL2 1 C21 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET A15 44 HETSYN A15 A156 HETNAM A15 3'-3"-DICHLOROPHENOL-1,8-3H-BENZO[DE]ISOCHROMEN-1-ONE FORMUL A15 C24 H14 Cl2 O4 RESIDUE A16 68 CONECT C1A 4 C2A N4B C7A H1A CONECT C1B 4 C2B O4C O5B H1B CONECT C1C 4 C2C O5C OXT H1C CONECT C2A 4 C1A O2A C3A H2A CONECT C2B 4 C1B O2B C3B H2B CONECT C2C 4 C1C O2C C3C H2C CONECT O2A 2 C2A HA CONECT O2B 2 C2B HB CONECT O2C 2 C2C HC CONECT C3A 4 C2A O3A C4A H3A CONECT C3B 4 C2B O3B C4B H3B CONECT C3C 4 C2C O3C C4C H3C CONECT O3A 2 C3A HD CONECT O3B 2 C3B HE CONECT O3C 2 C3C HG CONECT C4A 4 C3A O4A C5A H4A CONECT C4B 4 C3B N4B C5B HF CONECT C4C 4 C3C O4C C5C H4C CONECT N4B 3 C1A C4B H4B CONECT O4A 2 C4A HH CONECT O4C 2 C1B C4C CONECT C5A 4 C4A C6A C7A H5A CONECT C5B 4 C4B O5B C6B H5B CONECT C5C 4 C4C O5C C6C H5C CONECT O5B 2 C1B C5B CONECT O5C 2 C1C C5C CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O6A 2 C6A H6A CONECT O6C 2 C6C H6C CONECT C7A 4 C1A C5A H7A1 H7A2 CONECT OXT 2 C1C HOT CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H4B 1 N4B CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT HOT 1 OXT CONECT HA 1 O2A CONECT H3A 1 C3A CONECT HB 1 O2B CONECT H3B 1 C3B CONECT HC 1 O2C CONECT H3C 1 C3C CONECT HD 1 O3A CONECT H4A 1 C4A CONECT HE 1 O3B CONECT HF 1 C4B CONECT HG 1 O3C CONECT H4C 1 C4C CONECT HH 1 O4A CONECT H5B 1 C5B CONECT H5C 1 C5C CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6A 1 O6A CONECT H6C 1 O6C CONECT H5A 1 C5A END HET A16 68 HETNAM A16 4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy- HETNAM 2 A16 5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranos HETNAM 3 A16 yl)-beta-D-glucopyranose FORMUL A16 C19 H35 N1 O13 RESIDUE A17 53 CONECT C1 3 C2 C10 C6 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C10 3 C1 N7 H10 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 C18 CONECT C16 3 C15 C11 C17 CONECT O19 1 C18 CONECT C15 3 C16 C14 H15 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT N7 2 C10 N8 CONECT N8 2 N7 C9 CONECT C9 3 C2 N8 C23 CONECT C11 3 C12 C16 C5 CONECT C14 3 C13 C15 H14 CONECT C17 4 C16 H17 H17A H17B CONECT C18 3 C13 O19 N30 CONECT C20 4 C21 C22 N30 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C20 C21 H22 H22A CONECT C23 3 C9 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C29 CONECT C29 4 C28 H29 H29A H29B CONECT N30 3 C18 C20 HN30 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H29 1 C29 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H21A 1 C21 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN30 1 N30 END HET A17 53 HETNAM A17 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin- HETNAM 2 A17 6-yl]benzamide FORMUL A17 C26 H23 N3 O1 RESIDUE A18 25 CONECT OAN 1 CAE CONECT CAE 3 OAN OAO CAA CONECT OAO 2 CAE HOAO CONECT CAA 3 CAE OAM CAB CONECT OAM 2 CAA CAD CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 OAM CAC CAL CONECT CAL 4 CAD CAK HAL1 HAL2 CONECT CAK 3 CAL CAF CAJ CONECT CAF 3 CAK CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAK CAI CLAP CONECT CLAP 1 CAJ CONECT HOAO 1 OAO CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI END HET A18 25 HETNAM A18 5-(2-CHLOROBENZYL)-2-FUROIC ACID FORMUL A18 C12 H9 Cl1 O3 RESIDUE A19 30 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 H11 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 BR18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C19 CONECT BR18 1 C15 CONECT C19 3 C17 O20 O21 CONECT O20 2 C19 H20 CONECT O21 1 C19 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H20 1 O20 END HET A19 30 HETNAM A19 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID FORMUL A19 C13 H9 Br1 Cl1 N1 O4 S1 RESIDUE A1A 83 CONECT C23 3 C24 C28 C22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C33 3 C34 C38 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C32 4 C33 N24 H321 H322 CONECT C7 4 O8 H7C1 H7C2 H7C3 CONECT C4 4 C1 N24 H4C1 H4C2 CONECT O3 1 C30 CONECT N1 3 C30 C41 H1 CONECT C22 4 C23 C1 H221 H222 CONECT O6 2 C1 H6 CONECT O8 2 C7 C30 CONECT C10 3 O11 N12 C1 CONECT O11 1 C10 CONECT N12 3 C10 C51 H12 CONECT C51 4 N12 C52 C59 H51 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C59 4 C51 O60 C58 H59 CONECT O60 2 C59 H60 CONECT C30 3 O3 N1 O8 CONECT C56 3 C57 C55 H56 CONECT C58 4 C57 C59 H581 H582 CONECT C41 4 N1 C42 C45 H41 CONECT C42 4 C41 C43 C44 H42 CONECT C43 4 C42 H431 H432 H433 CONECT C1 4 C4 C22 O6 C10 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 C41 O46 N47 CONECT N24 3 C32 C4 N47 CONECT O46 1 C45 CONECT N47 3 C45 N24 H47 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 O6 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H59 1 C59 CONECT H60 1 O60 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H47 1 N47 END HET A1A 83 HETNAM A1A 6-AMINO HEXANOIC ACID FORMUL A1A C33 H40 N4 O6 RESIDUE A1E 81 CONECT C1 4 C2 C6 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 N12 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 N10 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C5 C9 H10 CONECT O11 1 C9 CONECT N12 3 C3 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 H23 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 N27 C33 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 C34 CONECT C29 3 C24 C28 C37 CONECT C30 3 C25 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C26 C32 H33 CONECT C34 4 C28 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C29 C36 H371 H372 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 N23 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 END HET A1E 81 HETSYN A1E (R)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 HETSYN 2 A1E ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODEC HETSYN 3 A1E ANE; (R)-TACRINE(10)-HUPYRIDONE HETNAM A1E (5R)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL] HETNAM 2 A1E AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE FORMUL A1E C32 H44 N4 O1 RESIDUE A1L 67 CONECT C9 4 N6 H1 H2 H3 CONECT N6 3 C9 C8 H4 CONECT C8 3 N6 O3 N4 CONECT O3 1 C8 CONECT N4 3 C8 C7 H5 CONECT C7 3 N4 N5 N3 CONECT N5 2 C7 H6 CONECT N3 3 C7 C6 H7 CONECT C6 4 N3 C5 H8 H9 CONECT C5 4 C6 C4 H10 H11 CONECT C4 4 C5 C2 H12 H13 CONECT C2 4 C4 N2 C1 H14 CONECT N2 3 C2 C3 H15 CONECT C3 3 N2 O1 C10 CONECT O1 1 C3 CONECT C10 4 C3 N7 H16 H17 CONECT N7 2 C10 N8 CONECT N8 2 N7 N9 CONECT N9 1 N8 CONECT C1 3 C2 O2 N1 CONECT O2 1 C1 CONECT N1 3 C1 C12 C11 CONECT C12 4 N1 C13 H19 H20 CONECT C13 3 C12 C20 C24 CONECT C20 3 C13 C21 H21 CONECT C21 3 C20 C22 H22 CONECT C22 3 C21 C23 H23 CONECT C23 3 C22 C24 H24 CONECT C24 3 C13 C23 H25 CONECT C11 4 N1 C14 H26 H27 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H28 CONECT C16 3 C15 C17 H29 CONECT C17 3 C16 C18 H30 CONECT C18 3 C17 C19 H31 CONECT C19 3 C14 C18 H32 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 N6 CONECT H5 1 N4 CONECT H6 1 N5 CONECT H7 1 N3 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C2 CONECT H15 1 N2 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C11 CONECT H27 1 C11 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C18 CONECT H32 1 C19 END HET A1L 67 HETNAM A1L [2-[[(2S)-1-[bis(phenylmethyl)amino]-5-[[N-(methylcarba HETNAM 2 A1L moyl)carbamimidoyl]amino]-1-oxidanylidene-pentan-2-yl]a HETNAM 3 A1L mino]-2-oxidanylidene-ethyl]-diazonio-azanide FORMUL A1L C24 H31 N9 O3 RESIDUE A1O 50 CONECT C1 3 C2 C3 N2 CONECT C2 3 C1 C7 C9 CONECT C3 3 C1 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C7 N1 CONECT C6 4 C8 C14 H3 H4 CONECT C7 3 C2 C5 H5 CONECT C8 4 C6 N2 H6 H7 CONECT C9 4 C2 C12 H8 H9 CONECT C10 3 C11 C18 H10 CONECT C11 3 C10 C19 C20 CONECT C12 4 C9 C13 H11 H12 CONECT C13 3 C12 N2 O2 CONECT C14 4 C6 H13 H14 H15 CONECT C15 4 C16 S1 H16 H17 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C19 H18 CONECT C18 3 C10 C16 H19 CONECT C19 3 C11 C17 H20 CONECT N1 3 C5 S1 H21 CONECT N2 3 C1 C8 C13 CONECT O1 1 S1 CONECT O2 1 C13 CONECT O3 1 S1 CONECT S1 4 C15 N1 O1 O3 CONECT C20 4 C11 H22 H23 H24 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 N1 CONECT H22 1 C20 CONECT H23 1 C20 CONECT H24 1 C20 END HET A1O 50 HETSYN A1O 1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydro HETSYN 2 A1O quinolin-6-yl)methanesulfonamide HETNAM A1O Quinabactin FORMUL A1O C20 H24 N2 O3 S1 RESIDUE A1P 35 CONECT P 4 O1P O2P O5' HP1 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HA CONECT H2P 1 O2P CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT HP1 1 P END HET A1P 35 HETNAM A1P 9-{2-DEOXY-5-O-[HYDROXY(OXIDO)PHOSPHINO]-BETA-L-ERYTHRO HETNAM 2 A1P -PENTOFURANOSYL}-9H-PURIN-2-AMINE FORMUL A1P C10 H14 N5 O5 P1 RESIDUE A1Q 31 CONECT C1 4 O1 C2 O5 H1 CONECT O7 2 C7 H7 CONECT O1 2 C1 C8 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HC CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 H4O CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HA CONECT C7 4 O7 C6 H71C H72C CONECT C8 4 O1 H81C H82C H83C CONECT H7 1 O7 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H6 1 C6 CONECT HA 1 O6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H4O 1 O4 END HET A1Q 31 HETSYN A1Q ALPHA-METHYL HEPTOPYRANOSE HETNAM A1Q methyl L-glycero-alpha-D-manno-heptopyranoside FORMUL A1Q C8 H16 O7 RESIDUE A1R 59 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O5N CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O5N 2 PB C5N CONECT C5N 4 O5N C4N H5N1 H5N2 CONECT N4N 3 C1N C4N HN4N CONECT C1N 4 N4N C2N H1N1 H1N2 CONECT O2N 2 C2N HO2N CONECT C2N 4 C1N O2N C3N H2N CONECT O3N 2 C3N HO3N CONECT C3N 4 C2N O3N C4N H3N CONECT C4N 4 C5N N4N C3N H4N CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT H5N1 1 C5N CONECT H5N2 1 C5N CONECT HN4N 1 N4N CONECT H1N1 1 C1N CONECT H1N2 1 C1N CONECT HO2N 1 O2N CONECT H2N 1 C2N CONECT HO3N 1 O3N CONECT H3N 1 C3N CONECT H4N 1 C4N END HET A1R 59 HETNAM A1R 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2- HETNAM 2 A1R YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL] HETNAM 3 A1R ADENOSINE FORMUL A1R C15 H24 N6 O12 P2 RESIDUE A1T 97 CONECT O25 1 C23 CONECT C23 3 O25 C26 N22 CONECT C26 3 C23 C30 N29 CONECT C30 3 C26 C34 H30 CONECT C34 3 C30 C36 H34 CONECT C36 3 C34 C38 C33 CONECT C38 4 C36 C40 H381 H382 CONECT C40 4 C38 C43 H401 H402 CONECT C43 4 C40 C46 H431 H432 CONECT C46 4 C43 C48 H461 H462 CONECT C48 4 C46 H481 H482 H483 CONECT C33 3 C36 N29 H33 CONECT N29 2 C26 C33 CONECT N22 3 C23 C24 C21 CONECT C24 4 N22 C28 C27 H24 CONECT C28 4 C24 C32 H281 H282 CONECT C32 4 C28 N35 H321 H322 CONECT N35 3 C32 C37 C31 CONECT C37 4 N35 C39 H371 H372 CONECT C39 3 C37 C42 N41 CONECT C42 3 C39 C45 H42 CONECT C45 3 C42 C47 H45 CONECT C47 3 C45 C44 H47 CONECT C44 3 C47 N41 H44 CONECT N41 2 C39 C44 CONECT C31 4 N35 C27 H311 H312 CONECT C27 4 C24 C31 H271 H272 CONECT C21 4 N22 C20 H211 H212 CONECT C20 3 C21 C18 C19 CONECT C18 3 C20 C16 H18 CONECT C16 3 C18 C15 H16 CONECT C19 3 C20 C17 H19 CONECT C17 3 C19 C15 H17 CONECT C15 3 C16 C17 C14 CONECT C14 3 C15 C11 C12 CONECT C11 3 C14 C7 H11 CONECT C7 3 C11 C4 H7 CONECT C12 3 C14 C8 H12 CONECT C8 3 C12 C4 H8 CONECT C4 3 C7 C8 C2 CONECT C2 3 C4 O1 N3 CONECT O1 1 C2 CONECT N3 3 C2 C6 C5 CONECT C6 4 N3 C10 H61 H62 CONECT C10 4 C6 C13 H101 H102 CONECT C13 4 C10 C9 H131 H132 CONECT C9 4 C13 C5 H91 H92 CONECT C5 4 N3 C9 H51 H52 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H33 1 C33 CONECT H24 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H44 1 C44 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H51 1 C5 CONECT H52 1 C5 END HET A1T 97 HETNAM A1T 5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]M HETNAM 2 A1T ETHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]PYRIDINE HETNAM 3 A1T -2-CARBOXAMIDE FORMUL A1T C41 H49 N5 O2 RESIDUE A1X 36 CONECT OAE 1 CAD CONECT CAD 3 OAE OAC CAF CONECT OAC 2 CAD CAB CONECT CAB 4 OAC CAA HAB HABA CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAF 4 CAD OAJ CAG HAF CONECT OAJ 2 CAF HOAJ CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 3 CAG OAI NAK CONECT OAI 1 CAH CONECT NAK 3 CAH NAL CAN CONECT NAL 3 NAK HNAL HNAA CONECT CAN 4 NAK CAO HAN HANA CONECT CAO 4 CAN CAP CAM HAO CONECT CAP 4 CAO HAP HAPA HAPB CONECT CAM 4 CAO HAM HAMA HAMB CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HOAJ 1 OAJ CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HNAL 1 NAL CONECT HNAA 1 NAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM END HET A1X 36 HETNAM A1X ethyl (2S)-2-hydroxy-4-[1-(2-methylpropyl)hydrazino]-4- HETNAM 2 A1X oxobutanoate FORMUL A1X C10 H20 N2 O4 RESIDUE A20 17 CONECT OAD 1 SAH CONECT SAH 4 OAD OAB OAC CAG CONECT OAB 1 SAH CONECT OAC 2 SAH H10 CONECT CAG 4 SAH CAF H1 H2 CONECT CAF 4 CAG CAE H3 H4 CONECT CAE 4 CAF NAA H5 H6 CONECT NAA 3 CAE H7 H8 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 CAF CONECT H4 1 CAF CONECT H5 1 CAE CONECT H6 1 CAE CONECT H7 1 NAA CONECT H8 1 NAA CONECT H10 1 OAC END HET A20 17 HETNAM A20 3-aminopropane-1-sulfonic acid FORMUL A20 C3 H9 N1 O3 S1 RESIDUE A21 33 CONECT F3 1 C2 CONECT C2 4 F3 F4 F1 C8 CONECT F4 1 C2 CONECT F1 1 C2 CONECT C8 4 C2 C13 C4 S1 CONECT C13 3 C8 O2 N2 CONECT O2 1 C13 CONECT N2 2 C13 C11 CONECT C4 4 C8 H4 H4A H4B CONECT S1 2 C8 C11 CONECT C11 3 N2 S1 N3 CONECT N3 3 C11 C1 H12 CONECT C1 4 N3 C3 C6 H1 CONECT C3 4 C1 H3 H3A H3B CONECT C6 3 C1 C18 C22 CONECT C18 3 C6 F2 C19 CONECT F2 1 C18 CONECT C22 3 C6 C21 H22 CONECT C21 3 C22 C9 H21 CONECT C9 3 C21 C19 H9 CONECT C19 3 C18 C9 H19 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H12 1 N3 END HET A21 33 HETNAM A21 (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5 HETNAM 2 A21 -(trifluoromethyl)-1,3-thiazol-4(5H)-one FORMUL A21 C13 H12 F4 N2 O1 S1 RESIDUE A22 76 CONECT P2D 4 O11 O12 O13 O2D CONECT O11 2 P2D H1PA CONECT O12 2 P2D H2PA CONECT O13 1 P2D CONECT P1A 4 O14 O15 O5D O18 CONECT O14 2 P1A H5PA CONECT O15 1 P1A CONECT O5D 2 P1A C5D CONECT C5D 4 O5D C4D HD1 HD2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3CA CONECT O3D 2 C3D H3OA CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 P2D C2D CONECT C1D 4 O4D C2D N9A H1D CONECT N9A 3 C1D C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT P1B 4 O16 O17 O18 O5E CONECT O16 2 P1B H1PB CONECT O17 1 P1B CONECT O18 2 P1A P1B CONECT O5E 2 P1B C5E CONECT C5E 4 O5E C4E HE1 HE2 CONECT C4E 4 C5E O4E C3E H4E CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3CB CONECT O3E 2 C3E H3OB CONECT C2E 4 C3E O2E C1E H2CB CONECT O2E 2 C2E H2OB CONECT C1E 4 O4E C2E N9B H1E CONECT N9B 3 C1E C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B N6B N1B CONECT N6B 3 C6B H6B1 H6B2 CONECT N1B 2 C6B C2B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT H1PA 1 O11 CONECT H2PA 1 O12 CONECT H5PA 1 O14 CONECT HD1 1 C5D CONECT HD2 1 C5D CONECT H4D 1 C4D CONECT H3CA 1 C3D CONECT H3OA 1 O3D CONECT H2D 1 C2D CONECT H1D 1 C1D CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H1PB 1 O16 CONECT HE1 1 C5E CONECT HE2 1 C5E CONECT H4E 1 C4E CONECT H3CB 1 C3E CONECT H3OB 1 O3E CONECT H2CB 1 C2E CONECT H2OB 1 O2E CONECT H1E 1 C1E CONECT H8B 1 C8B CONECT H6B1 1 N6B CONECT H6B2 1 N6B CONECT H2B 1 C2B END HET A22 76 HETSYN A22 2'-PHOSPHATE BIS(ADENOSINE)-5'-DIPHOSPHATE HETNAM A22 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT HETNAM 2 A22 ETRAHYDROFURAN-2-YL]METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H HETNAM 3 A22 -PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN- HETNAM 4 A22 2-YL]METHYL DIHYDROGEN DIPHOSPHATE FORMUL A22 C20 H27 N10 O16 P3 RESIDUE A23 39 CONECT PC 4 O1C O2C O3' O2' CONECT O1C 1 PC CONECT O2C 2 PC HOC2 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 PC C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 PC C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOC2 1 O2C CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET A23 39 HETNAM A23 ADENOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE FORMUL A23 C10 H13 N5 O9 P2 RESIDUE A24 59 CONECT C1 4 O1 C2 O5 H11 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 C5 H41 CONECT O4 2 C4 HO41 CONECT C5 4 C4 O5 C6 H51 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO1 CONECT C1' 3 O1 C2' C6' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' N1' CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 C1' C5' H6'1 CONECT N1' 3 C3' O1' O2' CONECT O1' 1 N1' CONECT O2' 1 N1' CONECT C7' 3 C5' O3' N2' CONECT O3' 1 C7' CONECT N2' 3 C7' C8' HN21 CONECT O1B 2 C2B C6B CONECT C2B 4 O1B C3B H2A1 H2'2 CONECT C3B 4 C2B N4' H3'1 H3'2 CONECT N4' 3 C3B C5B C7B CONECT C5B 4 N4' C6B H5'1 H5'2 CONECT C6B 4 O1B C5B H6A1 H6'2 CONECT C7B 4 N4' C8' H7'1 H7'2 CONECT C8' 4 N2' C7B H8'1 H8'2 CONECT H11 1 C1 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT HO41 1 O4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O6 CONECT H2'1 1 C2' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT HN21 1 N2' CONECT H2A1 1 C2B CONECT H2'2 1 C2B CONECT H3'1 1 C3B CONECT H3'2 1 C3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H6A1 1 C6B CONECT H6'2 1 C6B CONECT H7'1 1 C7B CONECT H7'2 1 C7B CONECT H8'1 1 C8' CONECT H8'2 1 C8' END HET A24 59 HETSYN A24 BMSC-0011 HETNAM A24 (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL) HETNAM 2 A24 -GALACTOPYRANOSIDE FORMUL A24 C19 H27 N3 O10 RESIDUE A25 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL7 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C5 CONECT O8 2 C2 C9 CONECT C9 4 O8 C23 H91 H92 CONECT N10 3 C3 C11 H10 CONECT C11 3 N10 N12 O13 CONECT N12 3 C11 C14 H12 CONECT O13 1 C11 CONECT C14 3 N12 N15 C19 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 O20 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 C14 N18 H19 CONECT O20 2 C16 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 4 C21 C24 H221 H222 CONECT C23 4 C9 C24 H231 H232 CONECT C24 4 C22 C23 H241 H242 CONECT H12 1 N12 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H10 1 N10 END HET A25 41 HETSYN A25 7-CHLORO-11,17-DIOXA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1 HETSYN 2 A25 .0*5,10*]DOCOSA-1(22),5(10),6,8,18,20-HEXAEN-3-ONE HETNAM A25 18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,1 HETNAM 2 A25 5,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE FORMUL A25 C16 H17 Cl1 N4 O3 RESIDUE A26 28 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 N15 CONECT C11 4 C3 F12 F13 F14 CONECT F12 1 C11 CONECT F13 1 C11 CONECT F14 1 C11 CONECT N15 3 C6 C16 HN11 CONECT C16 3 N15 C17 O25 CONECT C17 3 C16 C18 C19 CONECT C18 2 C17 N26 CONECT C19 3 C17 O20 C21 CONECT O20 2 C19 HO20 CONECT C21 4 C19 H211 H212 H213 CONECT O25 1 C16 CONECT N26 1 C18 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT HN11 1 N15 CONECT HO20 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET A26 28 HETSYN A26 ANTIPROLIFERATIVE AGENT A771726 HETNAM A26 (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but HETNAM 2 A26 -2-enamide FORMUL A26 C12 H9 F3 N2 O2 RESIDUE A27 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 3 C3 C13 C17 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N31 CONECT C16 3 C15 C17 C33 CONECT C17 3 C12 C16 H17 CONECT C20 3 C13 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O30 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O30 2 C23 HO30 CONECT N31 3 C15 N32 HN31 CONECT N32 2 N31 C33 CONECT C33 3 C16 N32 N34 CONECT N34 3 C33 C35 HN34 CONECT C35 3 N34 C36 O46 CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C40 H37 H37A CONECT C40 4 C37 H40 H40A H40B CONECT O46 1 C35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO30 1 O30 CONECT HN34 1 N34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT HN31 1 N31 END HET A27 49 HETNAM A27 N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanam HETNAM 2 A27 ide FORMUL A27 C23 H21 N3 O2 RESIDUE A28 38 CONECT C1 3 C2 C4 C10 CONECT C2 3 C1 C3 F16 CONECT C3 3 C2 C9 F17 CONECT C4 3 C1 C8 H4 CONECT N5 3 N6 C9 HN5 CONECT N6 2 N5 C7 CONECT C7 3 N6 C8 N18 CONECT C8 3 C4 C7 C9 CONECT C9 3 C3 N5 C8 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT F16 1 C2 CONECT F17 1 C3 CONECT N18 3 C7 C19 HN18 CONECT C19 3 N18 C20 O21 CONECT C20 4 C19 C22 H20 H20A CONECT O21 1 C19 CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT H4 1 C4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN5 1 N5 END HET A28 38 HETNAM A28 N-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)butanamide FORMUL A28 C17 H15 F2 N3 O1 RESIDUE A29 18 CONECT C8 3 O1 O2 C7 CONECT O1 1 C8 CONECT O2 2 C8 H2 CONECT C7 3 C8 C1 O7 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 HA CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3 2 C3 H3 CONECT O7 1 C7 CONECT H2 1 O2 CONECT HA 1 C2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 O3 CONECT H5 1 C5 END HET A29 18 HETNAM A29 2-(3-HYDROXYPHENYL)-2-OXO-ETHANOIC ACID FORMUL A29 C8 H6 O4 RESIDUE A2C 46 CONECT NAA 3 CAB HNAA HNAB CONECT CAB 3 NAA CAC NAK CONECT CAC 3 CAB CAD CAL CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAN HAE CONECT CAF 3 CAG CAQ HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI CAS CONECT CAI 3 CAH NAJ NAT CONECT NAJ 2 CAI HNAJ CONECT NAK 2 CAB HNAK CONECT CAL 3 CAC CAM HAL CONECT CAM 3 CAL CAN CAU CONECT CAN 3 CAE CAM OAO CONECT OAO 2 CAN HOAO CONECT OAP 2 CAQ HOAP CONECT CAQ 3 CAF OAP CAR CONECT CAR 3 CAQ CAS CAZ CONECT CAS 3 CAH CAR HAS CONECT NAT 3 CAI HNAT HNAC CONECT CAU 3 CAM NAV HAU CONECT NAV 2 CAU CAW CONECT CAW 4 NAV CAX HAW HAWA CONECT CAX 4 CAW NAY HAX HAXA CONECT NAY 2 CAX CAZ CONECT CAZ 3 CAR NAY HAZ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HNAJ 1 NAJ CONECT HNAK 1 NAK CONECT HAL 1 CAL CONECT HOAO 1 OAO CONECT HOAP 1 OAP CONECT HAS 1 CAS CONECT HNAT 1 NAT CONECT HNAC 1 NAT CONECT HAU 1 CAU CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAZ 1 CAZ END HET A2C 46 HETNAM A2C 3,3'-[ethane-1,2-diylbis(nitrilomethylylidene)]bis(4-hy HETNAM 2 A2C droxybenzenecarboximidamide) FORMUL A2C C18 H20 N6 O2 RESIDUE A2D 71 CONECT PA 4 O1A O2A O3A O5D CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O5E CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D HD1 HD2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3CA CONECT O3D 2 C3D H3OA CONECT C2D 4 C3D O2D C1D H2CA CONECT O2D 2 C2D H2OA CONECT C1D 4 O4D C2D N9A H1D CONECT N9A 3 C1D C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5E 2 PB C5E CONECT C5E 4 O5E C4E HE1 HE2 CONECT C4E 4 C5E O4E C3E H4E CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3CB CONECT O3E 2 C3E H3OB CONECT C2E 4 C3E O2E C1E H2CB CONECT O2E 2 C2E H2OB CONECT C1E 4 O4E C2E N9B H1E CONECT N9B 3 C1E C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B N6B N1B CONECT N6B 3 C6B H6B1 H6B2 CONECT N1B 2 C6B C2B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT HD1 1 C5D CONECT HD2 1 C5D CONECT H4D 1 C4D CONECT H3CA 1 C3D CONECT H3OA 1 O3D CONECT H2CA 1 C2D CONECT H2OA 1 O2D CONECT H1D 1 C1D CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT HE1 1 C5E CONECT HE2 1 C5E CONECT H4E 1 C4E CONECT H3CB 1 C3E CONECT H3OB 1 O3E CONECT H2CB 1 C2E CONECT H2OB 1 O2E CONECT H1E 1 C1E CONECT H8B 1 C8B CONECT H6B1 1 N6B CONECT H6B2 1 N6B CONECT H2B 1 C2B END HET A2D 71 HETSYN A2D BIS(ADENOSINE)-5'-DIPHOSPHATE HETNAM A2D BIS{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDR HETNAM 2 A2D OXYTETRAHYDROFURAN-2-YL]METHYL} DIHYDROGEN DIPHOSPHATE FORMUL A2D C20 H26 N10 O13 P2 RESIDUE A2E 81 CONECT O11 1 C9 CONECT C9 3 O11 C8 N10 CONECT C8 3 C9 C7 H8 CONECT N10 3 C9 C5 H10 CONECT C5 3 N10 C6 C4 CONECT C6 4 C5 C1 H61 H62 CONECT C4 3 C5 C7 C3 CONECT C7 3 C8 C4 H7 CONECT C3 4 C4 C2 N12 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C6 C2 H11 H12A CONECT N12 3 C3 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 H23 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 C30 C26 CONECT C30 4 C25 C31 H301 H302 CONECT C26 3 C25 C33 N27 CONECT C33 4 C26 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C30 C32 H311 H312 CONECT N27 2 C26 C28 CONECT C28 3 N27 C34 C29 CONECT C34 3 C28 C35 H34 CONECT C29 3 C24 C28 C37 CONECT C37 3 C29 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C34 C36 H35 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 N23 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 END HET A2E 81 HETSYN A2E (S)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 HETSYN 2 A2E ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODEC HETSYN 3 A2E ANE; (S)-TACRINE(10)-HUPYRIDONE HETNAM A2E (5S)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL] HETNAM 2 A2E AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE FORMUL A2E C32 H44 N4 O1 RESIDUE A2F 15 CONECT F 1 C2 CONECT C2 3 F N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C6 C4 N7 CONECT C4 3 N3 C5 N9 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HN7 1 N7 END HET A2F 15 HETSYN A2F 2-fluoro-7H-purin-6-amine HETNAM A2F 2-fluoroadenine FORMUL A2F C5 H4 F1 N5 RESIDUE A2G 30 CONECT O 2 C1 C5 CONECT C1 4 O O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O C4 C6 H5 CONECT C6 4 C5 O6 H6 H14 CONECT O6 2 C6 H15 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H14 1 C6 CONECT H15 1 O6 END HET A2G 30 HETNAM A2G N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE FORMUL A2G C8 H15 N1 O6 RESIDUE A2K 75 CONECT O33 1 C1 CONECT C1 3 O33 C4 C3 CONECT C4 3 C1 C20 H4 CONECT C20 3 C4 C6 C19 CONECT C6 4 C20 C7 H61C H62C CONECT C19 3 C20 C5 C8 CONECT C5 4 C19 C3 H51C H52C CONECT C3 4 C1 C5 H31C H32C CONECT C8 3 C19 C11 C9 CONECT C11 4 C8 C10 C21 H11 CONECT C10 4 C11 C12 H101 H102 CONECT C12 4 C10 C16 C13 C15 CONECT C16 4 C12 H161 H162 H163 CONECT C13 4 C12 C14 C9 H13 CONECT C14 4 C13 C2 H141 H142 CONECT C9 4 C8 C13 C7 H9 CONECT C7 4 C6 C9 H71C H72C CONECT C15 4 C12 C22 C2 H15 CONECT C22 3 C15 O24 C23 CONECT O24 1 C22 CONECT C23 4 C22 C31 C30 H23 CONECT C31 4 C23 C30 H311 H312 CONECT C30 4 C23 C31 H301 H302 CONECT C2 4 C14 C15 C39 H2 CONECT C39 3 C2 C40 H39 CONECT C40 3 C39 H401 H402 CONECT C21 3 C11 C29 C25 CONECT C29 3 C21 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 C32 CONECT C26 3 C27 C25 H26 CONECT C25 3 C21 C26 H25 CONECT C32 3 C27 C38 C34 CONECT C38 3 C32 N37 H38 CONECT N37 2 C38 C36 CONECT C36 3 N37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C32 C35 H34 CONECT H4 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H2 1 C2 CONECT H23 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H38 1 C38 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H35 1 C35 END HET A2K 75 HETNAM A2K (8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethe HETNAM 2 A2K nyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,1 HETNAM 3 A2K 4,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one FORMUL A2K C35 H37 N1 O2 RESIDUE A2L 47 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C1' C3' H2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP3 OP2 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' CA' CONECT CA' 4 O3' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61 H62 CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H3' 1 C3' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 END HET A2L 47 HETNAM A2L 3'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE FORMUL A2L C13 H20 N5 O8 P1 RESIDUE A2M 40 CONECT P 4 OP1 OP3 O5' OP2 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CM' CONECT C1' 4 O4' C2' N9 H1' CONECT CM' 4 O2' HM'1 HM'2 HM'3 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT OP2 2 P HOP2 CONECT HOP2 1 OP2 END HET A2M 40 HETNAM A2M 2'-O-methyladenosine 5'-(dihydrogen phosphate) FORMUL A2M C11 H16 N5 O7 P1 RESIDUE A2N 65 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PBL CONECT CAA 4 CAY HAA HAAA HAAB CONECT OAC 1 CAY CONECT OAD 2 PBL HOAD CONECT OAE 1 PBM CONECT OAF 2 CBC HOAF CONECT OAI 2 CBF HOAI CONECT OAJ 1 PBL CONECT OAK 2 PBM HOAK CONECT CAO 4 OAU CBH HAO HAOA CONECT NAS 3 CAY CBI HNAS CONECT OAU 2 CAO PBM CONECT OAV 2 CBC CBH CONECT OAX 2 PBL PBM CONECT CAY 3 CAA OAC NAS CONECT CBC 4 OAF OAV CBI HBC CONECT CBF 4 OAI CBH CBI HBF CONECT CBH 4 CAO OAV CBF HBH CONECT CBI 4 NAS CBC CBF HBI CONECT PBL 4 O5' OAD OAJ OAX CONECT PBM 4 OAE OAK OAU OAX CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAD 1 OAD CONECT HOAF 1 OAF CONECT HOAI 1 OAI CONECT HOAK 1 OAK CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAS 1 NAS CONECT HBC 1 CBC CONECT HBF 1 CBF CONECT HBH 1 CBH CONECT HBI 1 CBI END HET A2N 65 HETSYN A2N 2'-N-Acetyl ADP ribose HETNAM A2N [(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrof HETNAM 2 A2N uran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-y HETNAM 3 A2N l)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen HETNAM 4 A2N diphosphate FORMUL A2N C17 H26 N6 O14 P2 RESIDUE A2O 47 CONECT C1 3 C2 C3 N2 CONECT C2 3 C1 C7 C9 CONECT C3 3 C1 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C7 N1 CONECT C6 4 C8 C14 H3 H4 CONECT C7 3 C2 C5 H5 CONECT C8 4 C6 N2 H6 H7 CONECT C9 4 C2 C12 H8 H9 CONECT C10 3 C11 C18 H10 CONECT C11 3 C10 C19 H11 CONECT C12 4 C9 C13 H12 H13 CONECT C13 3 C12 N2 O2 CONECT C14 4 C6 H14 H15 H16 CONECT C15 4 C16 S1 H17 H18 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C19 H19 CONECT C18 3 C10 C16 H20 CONECT C19 3 C11 C17 H21 CONECT N1 3 C5 S1 H22 CONECT N2 3 C1 C8 C13 CONECT O1 1 S1 CONECT O2 1 C13 CONECT O3 1 S1 CONECT S1 4 C15 N1 O1 O3 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 N1 END HET A2O 47 HETNAM A2O N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-ph HETNAM 2 A2O enylmethanesulfonamide FORMUL A2O C19 H22 N2 O3 S1 RESIDUE A2P 42 CONECT P1 4 O1P O2P O3P O2' CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT P2 4 O4P O5P O6P O5' CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT O5' 2 P2 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 P1 C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOP5 1 O5P CONECT HOP6 1 O6P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET A2P 42 HETNAM A2P ADENOSINE-2'-5'-DIPHOSPHATE FORMUL A2P C10 H15 N5 O10 P2 RESIDUE A2Q 15 CONECT C1 3 C2 C6 O1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H6 1 C6 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H5 1 C5 END HET A2Q 15 HETSYN A2Q cyclohex-2-enone HETNAM A2Q cyclohex-2-en-1-one FORMUL A2Q C6 H8 O1 RESIDUE A2R 64 CONECT OP3 2 P2' HOP3 CONECT P2' 4 OP3 OP1 OP2 O2' CONECT OP1 2 P2' HOP1 CONECT OP2 1 P2' CONECT O2' 2 P2' C2' CONECT C2' 4 O2' C1' C3' H2' CONECT C1' 4 C2' N9 O4' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT O4' 2 C1' C4' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P P1 CONECT P1 4 O3 O11 O12 O15' CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O15' 2 P1 C15' CONECT C15' 4 O15' C14' H5'3 H5'4 CONECT C14' 4 C15' C13' O14' H14' CONECT C13' 4 C14' O13' C12' H13' CONECT O13' 2 C13' H16' CONECT C12' 4 C13' O12' C11' H12' CONECT O12' 2 C12' H15' CONECT C11' 4 C12' O14' O11' H11' CONECT O14' 2 C14' C11' CONECT O11' 2 C11' H17' CONECT HOP3 1 OP3 CONECT HOP1 1 OP1 CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2 1 O2 CONECT HO11 1 O11 CONECT H5'3 1 C15' CONECT H5'4 1 C15' CONECT H14' 1 C14' CONECT H13' 1 C13' CONECT H16' 1 O13' CONECT H12' 1 C12' CONECT H15' 1 O12' CONECT H11' 1 C11' CONECT H17' 1 O11' END HET A2R 64 HETNAM A2R [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(P HETNAM 2 A2R HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)- HETNAM 3 A2R 3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN HETNAM 4 A2R DIPHOSPHATE FORMUL A2R C15 H24 N5 O17 P3 RESIDUE A2T 88 CONECT O22 1 C20 CONECT C20 3 O22 C23 N19 CONECT C23 3 C20 C27 C26 CONECT C27 3 C23 C31 H27 CONECT C31 3 C27 C33 H31 CONECT C33 3 C31 C35 C30 CONECT C35 4 C33 C37 H351 H352 CONECT C37 4 C35 C39 H371 H372 CONECT C39 4 C37 C42 H391 H392 CONECT C42 4 C39 C43 H421 H422 CONECT C43 4 C42 H431 H432 H433 CONECT C30 3 C33 C26 H30 CONECT C26 3 C23 C30 H26 CONECT N19 3 C20 C21 C18 CONECT C21 4 N19 C25 C24 H21 CONECT C25 4 C21 C29 H251 H252 CONECT C29 4 C25 N32 H291 H292 CONECT N32 3 C29 C34 C28 CONECT C34 4 N32 C36 H341 H342 CONECT C36 4 C34 C38 H361 H362 CONECT C38 4 C36 C41 C40 H38 CONECT C41 4 C38 H411 H412 H413 CONECT C40 4 C38 H401 H402 H403 CONECT C28 4 N32 C24 H281 H282 CONECT C24 4 C21 C28 H241 H242 CONECT C18 4 N19 C17 H181 H182 CONECT C17 3 C18 C15 C16 CONECT C15 3 C17 C13 H15 CONECT C13 3 C15 C12 H13 CONECT C16 3 C17 C14 H16 CONECT C14 3 C16 C12 H14 CONECT C12 3 C13 C14 N44 CONECT N44 3 C12 C45 C4 CONECT C45 4 N44 H451 H452 H453 CONECT C4 3 N44 C2 C8 CONECT C2 3 C4 C3 H2 CONECT C8 3 C4 C9 H8 CONECT C9 3 C8 N6 H9 CONECT N6 2 C9 C3 CONECT C3 3 C2 N6 H3 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H3 1 C3 END HET A2T 88 HETNAM A2T N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDI HETNAM 2 A2T N-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE FORMUL A2T C35 H48 N4 O1 RESIDUE A2Y 45 CONECT O 2 N1 C11 CONECT S 2 C1 C12 CONECT C1 3 S C2 H1 CONECT N1 2 O C9 CONECT C2 3 C1 C3 H2 CONECT N2 4 C5 C10 H1N2 H2N2 CONECT C3 3 C2 C12 H3 CONECT C4 3 C9 C11 H44 CONECT C5 4 N2 C9 H15 H25 CONECT C9 3 N1 C4 C5 CONECT C10 4 N2 C61 C62 C63 CONECT C11 3 O C4 C12 CONECT C12 3 S C3 C11 CONECT C61 4 C10 C71 H161 H261 CONECT C62 4 C10 C72 H362 H462 CONECT C63 4 C10 C73 H563 H663 CONECT C71 4 C61 C81 C83 H171 CONECT C72 4 C62 C81 C82 H272 CONECT C73 4 C63 C82 C83 H373 CONECT C81 4 C71 C72 H181 H281 CONECT C82 4 C72 C73 H382 H482 CONECT C83 4 C71 C73 H583 H683 CONECT H44 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H161 1 C61 CONECT H261 1 C61 CONECT H362 1 C62 CONECT H462 1 C62 CONECT H563 1 C63 CONECT H663 1 C63 CONECT H171 1 C71 CONECT H272 1 C72 CONECT H373 1 C73 CONECT H181 1 C81 CONECT H281 1 C81 CONECT H382 1 C82 CONECT H482 1 C82 CONECT H583 1 C83 CONECT H683 1 C83 CONECT H1N2 1 N2 CONECT H2N2 1 N2 END HET A2Y 45 HETNAM A2Y (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl HETNAM 2 A2Y }tricyclo[3.3.1.1~3,7~]decan-1-aminium FORMUL A2Y C18 H23 N2 O1 S1 1+ RESIDUE A2Z 27 CONECT C1 3 C2 C6 H1 CONECT N1 3 C3 C8 C16 CONECT O1 2 C5 C12 CONECT C2 3 C1 C3 C10 CONECT O2 2 C4 C12 CONECT C3 3 N1 C2 C4 CONECT O3 1 C8 CONECT C4 3 O2 C3 C5 CONECT C5 3 O1 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C8 3 N1 O3 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 C15 CONECT C12 4 O1 O2 H12 H12A CONECT C15 4 C10 H15 H15A H15B CONECT C16 4 N1 H16 H16A H16B CONECT H1 1 C1 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET A2Z 27 HETNAM A2Z 6,9-dimethyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one FORMUL A2Z C12 H11 N1 O3 RESIDUE A31 135 CONECT C1 4 C2 C6 C7 C11 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C8 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C9 H5 CONECT C6 4 C1 C5 H6 H6A CONECT C7 4 C1 C10 H7 H7A CONECT C8 4 C3 C10 H8 H8A CONECT C9 4 C5 C10 H9 H9A CONECT C10 4 C7 C8 C9 H10 CONECT C11 3 C1 N12 O13 CONECT N12 3 C11 C14 HN12 CONECT O13 1 C11 CONECT C14 4 N12 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C21 C23 HN22 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 3 C27 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C31 HN30 CONECT C31 4 N30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 O34 H33 H33A CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H35 H35A CONECT C36 4 C35 O37 H36 H36A CONECT O37 2 C36 C38 CONECT C38 4 O37 C39 H38 H38A CONECT C39 4 C38 O40 H39 H39A CONECT O40 2 C39 C41 CONECT C41 4 O40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 N44 H43 H43A CONECT N44 3 C43 C45 HN44 CONECT C45 3 N44 O46 C47 CONECT O46 1 C45 CONECT C47 4 C45 C48 H47 H47A CONECT C48 4 C47 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 S52 C59 H51 CONECT S52 2 C51 C53 CONECT C53 4 S52 C54 H53 H53A CONECT C54 4 C53 N58 C59 H54 CONECT N56 3 C57 C59 HN56 CONECT C57 3 N56 N58 O59 CONECT N58 3 C54 C57 HN58 CONECT C59 4 C51 C54 N56 H59 CONECT O59 1 C57 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN30 1 N30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HN44 1 N44 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT HN56 1 N56 CONECT HN58 1 N58 CONECT H59 1 C59 END HET A31 135 HETNAM A31 N-{15-oxo-19-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4 HETNAM 2 A31 -d]imidazol-4-yl]-4,7,10-trioxa-14-azanonadec-1-yl}-N'- HETNAM 3 A31 (8-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl] HETNAM 4 A31 amino}octyl)pentanediamide FORMUL A31 C44 H76 N6 O8 S1 RESIDUE A32 62 CONECT C1 4 O1 C2 O5 H11 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 C5 H41 CONECT O4 2 C4 HO41 CONECT C5 4 C4 O5 C6 H51 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO1 CONECT C1' 3 O1 C2' C6' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' N1' CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 C1' C5' H6'1 CONECT N1' 3 C3' O1' O2' CONECT O1' 1 N1' CONECT O2' 1 N1' CONECT C7' 3 C5' O3' N2' CONECT O3' 1 C7' CONECT N2' 3 C7' C9' HN21 CONECT O1B 2 C2B C6B CONECT C2B 4 O1B C3B H2A1 H2'2 CONECT C3B 4 C2B N4' H3'1 H3'2 CONECT N4' 3 C3B C5B C7B CONECT C5B 4 N4' C6B H5'1 H5'2 CONECT C6B 4 O1B C5B H6A1 H6'2 CONECT C7B 4 N4' C8' H7'1 H7'2 CONECT C8' 4 C7B C9' H8'1 H8'2 CONECT C9' 4 N2' C8' H9'1 H9'2 CONECT H11 1 C1 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT HO41 1 O4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O6 CONECT H2'1 1 C2' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT HN21 1 N2' CONECT H2A1 1 C2B CONECT H2'2 1 C2B CONECT H3'1 1 C3B CONECT H3'2 1 C3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H6A1 1 C6B CONECT H6'2 1 C6B CONECT H7'1 1 C7B CONECT H7'2 1 C7B CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' END HET A32 62 HETSYN A32 BMSC-0010 HETNAM A32 (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL HETNAM 2 A32 )-GALACTOPYRANOSIDE FORMUL A32 C20 H29 N3 O10 RESIDUE A33 22 CONECT C1 3 C2 O12 O11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C9 NZ CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O51 O52 CONECT O92 1 C9 CONECT C9 3 C3 O92 O91 CONECT O91 2 C9 H91 CONECT O12 1 C1 CONECT O11 2 C1 H11 CONECT NZ 3 C3 HZ1 HZ2 CONECT O51 2 C5 H51 CONECT O52 1 C5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT H91 1 O91 CONECT H11 1 O11 CONECT H51 1 O51 END HET A33 22 HETNAM A33 2-(carboxymethyl)-D-aspartic acid FORMUL A33 C6 H9 N1 O6 RESIDUE A34 39 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT C11 4 N6 H111 H112 H113 CONECT N6 3 C6 C11 H6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HA CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H2 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HA 1 O3' END HET A34 39 HETNAM A34 N6-METHYL DEOXYADENOSINE 5'-MONOPHOSPHATE FORMUL A34 C11 H16 N5 O6 P1 RESIDUE A35 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT C8 3 N9 N7 H8 CONECT N2 3 C2 CH2 H2 CONECT N3 2 C2 C4 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 H6N1 H6N2 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HA CONECT O3P 2 P H3P CONECT CH2 4 N2 HH21 HH22 HH23 CONECT H8 1 C8 CONECT H2 1 N2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H3P 1 O3P CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 END HET A35 41 HETNAM A35 2-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE FORMUL A35 C11 H17 N6 O6 P1 RESIDUE A36 40 CONECT S 4 N1 O1 O2 C4 CONECT N1 3 S C11 H1 CONECT O1 1 S CONECT C2 3 C3 C10 H2 CONECT N2 3 C12 C13 C15 CONECT O2 1 S CONECT C3 3 C2 C4 C7 CONECT C4 4 S C3 H41C H42C CONECT C6 4 C15 H61C H62C H63C CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 F01 CONECT C10 3 C2 C9 H10 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 N2 C11 H121 H122 CONECT C13 4 N2 C14 H131 H132 CONECT C15 4 N2 C6 H151 H152 CONECT C14 4 C13 H141 H142 H143 CONECT F01 1 C9 CONECT H1 1 N1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H7 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H8 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET A36 40 HETNAM A36 N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulf HETNAM 2 A36 onamide FORMUL A36 C13 H21 F1 N2 O2 S1 RESIDUE A37 29 CONECT C 3 C2 C6 H CONECT C2 3 C C3 H2 CONECT C3 3 C2 C4 CL2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S CONECT C6 3 C C5 CL3 CONECT S 4 C5 O O9 N CONECT O 1 S CONECT O9 1 S CONECT N 3 S C11 HN CONECT C11 3 N N12 O20 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL1 C17 CONECT CL1 1 C15 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 O20 CONECT O20 2 C11 C19 CONECT CL2 1 C3 CONECT CL3 1 C6 CONECT H 1 C CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN 1 N CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 END HET A37 29 HETNAM A37 2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESUL HETNAM 2 A37 FONAMIDE FORMUL A37 C13 H7 Cl3 N2 O3 S1 RESIDUE A38 37 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 O CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O 1 C8 CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H7 1 N7 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 END HET A38 37 HETNAM A38 8-OXY DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL A38 C10 H14 N5 O7 P1 RESIDUE A39 40 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CH3 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CH3 4 O2' HH31 HH32 HH33 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 END HET A39 40 HETNAM A39 2'-O-METHYL-ADENOSINE 5'-MONOPHOSPHATE FORMUL A39 C11 H16 N5 O7 P1 RESIDUE A3A 36 CONECT C8A 3 N9A N7A H8A CONECT N9A 3 C8A C4A C1' CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A N7A C6A CONECT N7A 2 C8A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A HN61 HN62 CONECT P 4 OP1 OP2 O6' O1 CONECT OP1 1 P CONECT OP2 2 P H2P CONECT O6' 2 P C5' CONECT C5' 4 O6' C4' H5' H5'' CONECT C4' 4 C5' O5' C3' H4' CONECT O5' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 N9A O5' C2' H1' CONECT O1 2 P HO1 CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HO1 1 O1 END HET A3A 36 HETNAM A3A 2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-PHOSPHATE FORMUL A3A C10 H14 N5 O6 P1 RESIDUE A3B 14 CONECT CAA 3 CAE HAA1 HAA2 CONECT CAE 3 CAA CAG HAE CONECT CAG 4 CAE CAF NAB HAG CONECT CAF 3 CAG OAD OAC CONECT OAD 1 CAF CONECT OAC 1 CAF CONECT NAB 4 CAG HAB1 HAB2 HAB3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAB3 1 NAB END HET A3B 14 HETSYN A3B 2-AMMONIOBUT-3-ENOATE, 2-AMINO-3-BUTENOATE HETNAM A3B D-VINYLGLYCINE FORMUL A3B C4 H7 N1 O2 RESIDUE A3C 66 CONECT C01 4 O01 C02 H01 H01A CONECT O01 2 C01 P02 CONECT C02 4 C01 N03 H02 H02A CONECT P02 4 O01 O03 O06 O07 CONECT N03 3 C02 C11 C13 CONECT O03 2 P02 P04 CONECT P04 4 O03 O05 O08 O09 CONECT O05 2 P04 HO05 CONECT O06 1 P02 CONECT O07 2 P02 HO07 CONECT O08 1 P04 CONECT O09 2 P04 HO09 CONECT C11 4 N03 C12 H11 H11A CONECT C12 4 C11 C21 H12 H12A CONECT C13 4 N03 H13 H13A H13B CONECT C21 4 C12 C22 C30 H21 CONECT C22 3 C21 C23 C31 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 C30 H25 CONECT C26 4 C25 C27 C32 C33 CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C21 C25 C29 C34 CONECT C31 3 C22 H31 H31A CONECT C32 4 C26 H32 H32A H32B CONECT C33 4 C26 H33 H33A H33B CONECT C34 4 C30 H34 H34A H34B CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT HO05 1 O05 CONECT HO07 1 O07 CONECT HO09 1 O09 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET A3C 66 HETSYN A3C 13-aza-13,14-dihydrocopalyl diphosphate HETNAM A3C 2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methyliden HETNAM 2 A3C edecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen HETNAM 3 A3C diphosphate FORMUL A3C C19 H37 N1 O7 P2 RESIDUE A3D 72 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N C8N CONECT O7N 1 C7N CONECT C8N 4 C7N H81N H82N H83N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H81N 1 C8N CONECT H82N 1 C8N CONECT H83N 1 C8N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET A3D 72 HETNAM A3D 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE FORMUL A3D C22 H28 N6 O14 P2 RESIDUE A3F 46 CONECT CAA 4 OAO HAA HAAA HAAB CONECT CAB 4 OAP HAB HABA HABB CONECT CAC 4 OAQ HAC HACA HACB CONECT NAD 3 CAS HNAD HNAA CONECT OAE 2 CAR HOAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAR HAG CONECT CAH 3 CAF CAT HAH CONECT CAI 3 NAN CAU HAI CONECT CAJ 3 CAR CAT HAJ CONECT CAK 3 CAV CAW HAK CONECT CAL 3 CAV CAX HAL CONECT CAM 3 CAU CAY HAM CONECT NAN 2 CAI CAS CONECT OAO 2 CAA CAW CONECT OAP 2 CAB CAX CONECT OAQ 2 CAC CAZ CONECT CAR 3 OAE CAG CAJ CONECT CAS 3 NAD NAN CAY CONECT CAT 3 CAH CAJ CAU CONECT CAU 3 CAI CAM CAT CONECT CAV 3 CAK CAL CAY CONECT CAW 3 CAK OAO CAZ CONECT CAX 3 CAL OAP CAZ CONECT CAY 3 CAM CAS CAV CONECT CAZ 3 OAQ CAW CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM END HET A3F 46 HETNAM A3F 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]pheno HETNAM 2 A3F l FORMUL A3F C20 H20 N2 O4 RESIDUE A3G 40 CONECT C 3 O N8 CA CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N8 3 C C3' HN8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N HA HAA CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 N8 C2' C4' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT HA 1 CA CONECT HAA 1 CA CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET A3G 40 HETNAM A3G 3'-deoxy-3'-(glycylamino)adenosine FORMUL A3G C12 H17 N7 O4 RESIDUE A3M 30 CONECT C1 4 C2 C5 HC11 HC12 CONECT C2 4 C1 N3 HC21 HC22 CONECT N3 3 C2 C4 C14 CONECT C4 4 N3 C5 HC41 HC42 CONECT C5 4 C1 C4 HC51 HC52 CONECT C14 3 N3 C15 O18 CONECT C15 4 C14 C16 N19 H15 CONECT C16 4 C15 C17 C26 H16 CONECT C17 4 C16 H171 H172 H173 CONECT O18 1 C14 CONECT N19 3 C15 H191 H192 CONECT C26 4 C16 H261 H262 H263 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET A3M 30 HETNAM A3M 2-AMINO-3-METHYL-1-PYRROLIDIN-1-YL-BUTAN-1-ONE FORMUL A3M C9 H18 N2 O1 RESIDUE A3N 38 CONECT C13 2 C12 H1 CONECT C12 2 C13 C11 CONECT C11 4 C12 N5 H2 H3 CONECT N5 3 C11 C10 H4 CONECT C10 4 N5 C9 H6 H7 CONECT C9 4 C10 O1 C8 H8 CONECT O1 2 C9 C6 CONECT C8 4 C9 O2 C7 H9 CONECT O2 2 C8 H10 CONECT C7 4 C8 O3 C6 H11 CONECT O3 2 C7 H12 CONECT C6 4 O1 C7 N3 H13 CONECT N3 3 C6 C5 C3 CONECT C5 3 N3 N4 H14 CONECT N4 2 C5 C2 CONECT C2 3 N4 C3 C1 CONECT C3 3 N3 C2 N2 CONECT N2 2 C3 C4 CONECT C4 3 N2 N1 H15 CONECT N1 2 C4 C1 CONECT C1 3 C2 N1 N6 CONECT N6 3 C1 H16 H17 CONECT H1 1 C13 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 N5 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C9 CONECT H9 1 C8 CONECT H10 1 O2 CONECT H11 1 C7 CONECT H12 1 O3 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C4 CONECT H16 1 N6 CONECT H17 1 N6 END HET A3N 38 HETNAM A3N 5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine FORMUL A3N C13 H16 N6 O3 RESIDUE A3P 42 CONECT P1 4 O1P O2P O3P O3' CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT P2 4 O4P O5P O6P O5' CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT O5' 2 P2 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P1 C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOP5 1 O5P CONECT HOP6 1 O6P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET A3P 42 HETNAM A3P ADENOSINE-3'-5'-DIPHOSPHATE FORMUL A3P C10 H15 N5 O10 P2 RESIDUE A3S 44 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' N8 H3' CONECT N8 3 C3' C HN8 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT C 3 N8 CA O CONECT O 1 C CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT HN8 1 N8 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG END HET A3S 44 HETSYN A3S N'-L-SERYL-3'-AMINO-(3'-DEOXY)-ADENOSINE HETNAM A3S SERINE-3'-AMINOADENOSINE FORMUL A3S C13 H19 N7 O5 RESIDUE A3T 47 CONECT C 3 O N8 CA CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N8 3 C C3' HN8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA OG CG2 HB CONECT OG 2 CB HOG CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 N8 C2' C4' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT CG2 4 CB HG2 HG2A HG2B CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT HA 1 CA CONECT HB 1 CB CONECT HOG 1 OG CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET A3T 47 HETNAM A3T 3'-deoxy-3'-(L-threonylamino)adenosine FORMUL A3T C14 H21 N7 O5 RESIDUE A40 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT C8 3 N9 N7 H8 CONECT N2 3 C2 CH2 H2 CONECT N3 2 C2 C4 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 H6N1 H6N2 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HA CONECT O3P 2 P H3P CONECT CH2 4 N2 HH21 HH22 HH23 CONECT H8 1 C8 CONECT H2 1 N2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H3P 1 O3P CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 END HET A40 41 HETNAM A40 N2-METHYL 2'-DEOXYADENOSINE 5'-MONOPHOSPHATE FORMUL A40 C11 H17 N6 O6 P1 RESIDUE A41 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S7 4 C4 N8 O9 O10 CONECT N8 3 S7 C11 HN8 CONECT O9 1 S7 CONECT O10 1 S7 CONECT C11 3 N8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 O18 O19 CONECT O18 2 C17 H18 CONECT O19 1 C17 CONECT C20 4 C14 H201 H202 H203 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 O18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET A41 33 HETNAM A41 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID FORMUL A41 C14 H13 N1 O4 S1 RESIDUE A42 35 CONECT C1 3 N2 C6 C7 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 N5 N9 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H6 CONECT C7 2 C1 N8 CONECT N8 1 C7 CONECT N9 3 C4 C10 HN9 CONECT C10 3 N9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 CL1 CONECT C16 3 C15 C17 O21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 O19 CONECT O19 2 C18 C20 CONECT C20 4 O19 H201 H202 H203 CONECT O21 2 C16 C22 CONECT C22 4 O21 H221 H222 H223 CONECT CL1 1 C15 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET A42 35 HETNAM A42 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL HETNAM 2 A42 )UREA FORMUL A42 C14 H12 Cl1 N5 O3 RESIDUE A43 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' N H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 C3' HN1 HN2 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT HN1 1 N CONECT HN2 1 N END HET A43 37 HETNAM A43 3'-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE FORMUL A43 C10 H15 N6 O5 P1 RESIDUE A44 47 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA' 4 O2' CB' HCA2 HCA1 CONECT CD' 4 OC' HCD1 HCD2 HCD3 CONECT OC' 2 CD' CB' CONECT CB' 4 CA' OC' HCB1 HCB2 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT HCA2 1 CA' CONECT HCA1 1 CA' CONECT HCD1 1 CD' CONECT HCD2 1 CD' CONECT HCD3 1 CD' CONECT HCB1 1 CB' CONECT HCB2 1 CB' CONECT HOP3 1 OP3 END HET A44 47 HETNAM A44 2'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE FORMUL A44 C13 H20 N5 O8 P1 RESIDUE A45 28 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 O5 C6 CONECT O5 2 C4 HO5 CONECT C6 3 C4 N7 C10 CONECT N7 2 C6 N8 CONECT N8 3 N7 N9 C12 CONECT N9 2 N8 C10 CONECT C10 3 C6 N9 N11 CONECT N11 2 C2 C10 CONECT C12 3 N8 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 3 C16 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO5 1 O5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 O19 END HET A45 28 HETNAM A45 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2- HETNAM 2 A45 YL)-BENZOIC ACID FORMUL A45 C11 H8 N6 O3 RESIDUE A46 38 CONECT C4 3 N1 C2 C10 CONECT N1 3 C4 C6 HN1 CONECT C6 3 N1 C7 O1 CONECT C7 3 C6 N2 C8 CONECT O1 1 C6 CONECT N2 3 C7 C11 HN2 CONECT C8 3 C7 C12 H8 CONECT C11 3 N2 C12 C13 CONECT C12 3 C8 C11 C14 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 CL1 CONECT CL1 1 C16 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C5 H1 CONECT C5 3 C1 C9 C3 CONECT C9 3 C5 C10 H9 CONECT C10 3 C4 C9 H10 CONECT C3 4 C5 C17 O2 H3 CONECT C17 4 C3 O3 H17 H17A CONECT O2 2 C3 HO2 CONECT O3 2 C17 HO3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET A46 38 HETNAM A46 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indol HETNAM 2 A46 e-2-carboxamide FORMUL A46 C17 H15 Cl1 N2 O3 RESIDUE A47 40 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 O1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O1 2 N6 C1 CONECT C1 4 O1 H1C1 H1C2 H1C3 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 N6 CONECT H2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET A47 40 HETNAM A47 N6-METHOXY ADENOSINE 5'-MONOPHOSPHATE FORMUL A47 C11 H16 N5 O7 P1 RESIDUE A48 61 CONECT CAD 4 CAE HAD1 HAD2 HAD3 CONECT CAE 3 CAD CAA CAH CONECT CAA 3 CAE CAB HAA CONECT CAB 3 CAA CAC CAF CONECT CAC 4 CAB HAC1 HAC2 HAC3 CONECT CAF 3 CAB CAI HAF CONECT CAI 3 CAF CAJ CAH CONECT CAJ 4 CAI HAJ1 HAJ2 HAJ3 CONECT CAH 3 CAE CAI B CONECT B 3 CAH N CAM CONECT N 3 B CAW CAP CONECT CAW 4 N CBD HAW1 HAW2 CONECT CBD 4 CAW FBF FBE FBC CONECT FBF 1 CBD CONECT FBE 1 CBD CONECT FBC 1 CBD CONECT CAP 3 N CAQ CAX CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAZ HAR CONECT CAZ 3 CAR OBA CAY CONECT OBA 2 CAZ HOBA CONECT CAY 3 CAZ CAX HAY CONECT CAX 3 CAP CAY HAX CONECT CAM 3 B CAL CAV CONECT CAL 3 CAM CAG CAK CONECT CAG 4 CAL HAG1 HAG2 HAG3 CONECT CAK 3 CAL CAT HAK CONECT CAT 3 CAK CAS CAU CONECT CAS 4 CAT HAS1 HAS2 HAS3 CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAM CAU CBB CONECT CBB 4 CAV HBB1 HBB2 HBB3 CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAA 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAF 1 CAF CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HOBA 1 OBA CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAK 1 CAK CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAU 1 CAU CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB END HET A48 61 HETSYN A48 (N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORA HETSYN 2 A48 NE HETNAM A48 4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL FORMUL A48 C26 H29 B1 F3 N1 O1 RESIDUE A49 62 CONECT O1 1 C13 CONECT C13 3 O1 N1 C31 CONECT N1 3 C13 HN1 HN1A CONECT C31 4 C13 C10 C12 C26 CONECT C10 4 C31 C12 H10 H10A CONECT C12 4 C31 C10 H12 H12A CONECT C26 4 C31 N2 H26 H26A CONECT N2 3 C26 C17 C19 CONECT C17 4 N2 C16 H17 H17A CONECT C16 4 C17 C14 H16 H16A CONECT C19 4 N2 C20 H19 H19A CONECT C20 4 C19 C14 H20 H20A CONECT C14 4 C16 C20 N12 H14 CONECT N12 3 C14 C15 C11 CONECT C15 4 N12 C25 C24 H15 CONECT C25 4 C15 C24 H25 H25A CONECT C24 4 C15 C25 H24 H24A CONECT C11 3 N12 O13 C4 CONECT O13 1 C11 CONECT C4 3 C11 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 C9 O10 C8 CONECT C9 4 C7 H9 H9A H9B CONECT O10 2 C7 HO10 CONECT C8 4 C7 F23 F21 F22 CONECT F23 1 C8 CONECT F21 1 C8 CONECT F22 1 C8 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HO10 1 O10 END HET A49 62 HETNAM A49 N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N- HETNAM 2 A49 cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methyle HETNAM 3 A49 thyl]benzamide FORMUL A49 C23 H30 F3 N3 O3 RESIDUE A4A 29 CONECT C2 4 O1 O2 H2 H2A CONECT C4 3 C31 C53 H4 CONECT C6 3 N6 O6 C53 CONECT N6 3 C6 C51 HN6 CONECT O6 1 C6 CONECT C7 3 C12 C51 H7 CONECT C8 3 C9 C12 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C13 H11 CONECT C12 3 C7 C8 C13 CONECT C13 3 C11 C12 C33 CONECT C31 3 C4 C32 O1 CONECT C32 3 C31 C33 O2 CONECT C33 3 C13 C32 C52 CONECT C51 3 N6 C7 C52 CONECT C52 3 C33 C51 C53 CONECT C53 3 C4 C6 C52 CONECT O1 2 C2 C31 CONECT O2 2 C2 C32 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H7 1 C7 END HET A4A 29 HETSYN A4A Aristolactam II HETNAM A4A [1,3]benzodioxolo[6,5,4-cd]benzo[f]indol-5(6H)-one FORMUL A4A C16 H9 N1 O3 RESIDUE A4C 102 CONECT OD1 1 CD1 CONECT CD1 3 OD1 ND1 C4 CONECT ND1 3 CD1 CD2 HND1 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 3 CD3 CD8 CD7 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT C4 3 CD1 C3 C12 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C12 3 C4 C11 N10 CONECT C11 3 C12 C1 C9 CONECT C1 3 C2 C11 H1 CONECT N10 2 C12 C14 CONECT C14 3 N10 C5 C13 CONECT C5 3 C14 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C13 3 C14 C8 C9 CONECT C8 3 C7 C13 H8 CONECT C9 3 C11 C13 N9 CONECT N9 3 C9 CX1 HN9 CONECT CX1 4 N9 CX2 HX11 HX12 CONECT CX2 4 CX1 CX3 HX21 HX22 CONECT CX3 4 CX2 CX6 HX31 HX32 CONECT OD2 1 CD4 CONECT CD4 3 OD2 ND3 C25 CONECT ND3 3 CD4 CD5 HND3 CONECT CD5 4 ND3 CD6 HD51 HD52 CONECT CD6 4 CD5 ND4 HD61 HD62 CONECT ND4 3 CD6 CD0 CD9 CONECT CD0 4 ND4 HD01 HD02 HD03 CONECT CD9 4 ND4 HD91 HD92 HD93 CONECT C25 3 CD4 C26 C27 CONECT C26 3 C25 C15 H26 CONECT C15 3 C26 C17 H15 CONECT C27 3 C25 C16 N12 CONECT C16 3 C27 C17 C24 CONECT C17 3 C15 C16 H17 CONECT N12 2 C27 C18 CONECT C18 3 N12 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C23 H21 CONECT C22 3 C18 C23 C24 CONECT C23 3 C21 C22 H23 CONECT C24 3 C16 C22 N11 CONECT N11 3 C24 CX4 HN11 CONECT CX4 4 N11 CX5 HX41 HX42 CONECT CX5 4 CX4 CX6 HX51 HX52 CONECT CX6 4 CX3 CX5 HX61 HX62 CONECT HND1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HX11 1 CX1 CONECT HX12 1 CX1 CONECT HX21 1 CX2 CONECT HX22 1 CX2 CONECT HX31 1 CX3 CONECT HX32 1 CX3 CONECT HND3 1 ND3 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HD01 1 CD0 CONECT HD02 1 CD0 CONECT HD03 1 CD0 CONECT HD91 1 CD9 CONECT HD92 1 CD9 CONECT HD93 1 CD9 CONECT H26 1 C26 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN11 1 N11 CONECT HX41 1 CX4 CONECT HX42 1 CX4 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT HX61 1 CX6 CONECT HX62 1 CX6 END HET A4C 102 HETNAM A4C 9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO)ET HETNAM 2 A4C HYL]ACRIDINE-4-CARBOXAMIDE} FORMUL A4C C42 H50 N8 O2 RESIDUE A4D 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CAR CONECT OAB 2 CAO HOAB CONECT OAC 2 CAP HOAC CONECT SAD 2 CAG HSAD CONECT CAG 4 SAD CAQ HAG HAGA CONECT OAK 2 CAQ CAR CONECT CAO 4 OAB CAP CAQ HAO CONECT CAP 4 OAC CAO CAR HAP CONECT CAQ 4 CAG OAK CAO HAQ CONECT CAR 4 N9 OAK CAP HAR CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HSAD 1 SAD CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR END HET A4D 32 HETNAM A4D 5'-thioadenosine FORMUL A4D C10 H13 N5 O3 S1 RESIDUE A4L 138 CONECT O27 1 C26 CONECT C26 3 O27 C28 N25 CONECT C28 4 C26 H281 H282 H283 CONECT N25 3 C26 C23 H1 CONECT C23 4 N25 C24 C22 H23 CONECT C24 3 C23 N5 O4 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 N18 H191 H192 CONECT N18 3 C19 C10 H18 CONECT C10 3 N18 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL15 C1 CONECT CL15 1 C2 CONECT C9 3 C10 C14 C8 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 O16 C12 CONECT O16 2 C13 C17 CONECT C17 4 O16 H171 H172 H173 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C9 C11 N7 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C1 CONECT C1 3 C2 C6 H2 CONECT N1 3 C7 HN11 HN12 CONECT C7 4 N1 C15 H71 H72 CONECT C15 4 C7 C16 H151 H152 CONECT C16 4 C15 C18 H161 H162 CONECT C18 4 C16 C25 H181 H182 CONECT C25 4 C18 N2 C46 H25 CONECT N2 3 C25 N3 HN2 CONECT N3 3 N2 C27 HN3 CONECT C27 4 N3 C29 C42 H27 CONECT C29 3 C27 O1 N4 CONECT O1 1 C29 CONECT N4 3 C29 C30 HN4 CONECT C30 4 N4 C31 C38 H30 CONECT C31 3 C30 O2 C32 CONECT O2 1 C31 CONECT C32 3 C31 O3 C33 CONECT O3 1 C32 CONECT C33 4 C32 N5 C34 H33 CONECT N5 3 C24 C33 HN5 CONECT O4 1 C24 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 N6 H371 H372 CONECT N6 3 C37 HN61 HN62 CONECT C38 4 C30 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 N8 H411 H412 CONECT N8 3 C41 HN81 HN82 CONECT C42 4 C27 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 N9 H451 H452 CONECT N9 3 C45 HN91 HN92 CONECT C46 3 C25 O5 HC46 CONECT O5 1 C46 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H1 1 N25 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 N18 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN7 1 N7 CONECT H2 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H25 1 C25 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H27 1 C27 CONECT HN4 1 N4 CONECT H30 1 C30 CONECT H33 1 C33 CONECT HN5 1 N5 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HC46 1 C46 END HET A4L 138 HETNAM A4L 9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-AMIN HETNAM 2 A4L O-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO}HEXANOYL) HETNAM 3 A4L AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO}-6-OXOHEXY HETNAM 4 A4L L)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM FORMUL A4L C46 H73 Cl1 N11 O7 1+ RESIDUE A4P 72 CONECT N9R 3 C8R C1R C4R CONECT C8R 3 N9R N7R H8R CONECT N7R 2 C8R C5R CONECT C5R 3 N7R C6R C4R CONECT C6R 3 C5R N6R N1R CONECT N6R 3 C6R H6R1 H6R2 CONECT N1R 2 C6R C2R CONECT C1R 4 N9R O4' C2' H1R CONECT C2R 3 N1R N3R H2R CONECT N3R 2 C2R C4R CONECT C4R 3 N9R C5R N3R CONECT O5' 2 C5' PA CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C1R C4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C1R C3' O2' H2' CONECT O2' 2 C2' HO'2 CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA HOA1 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HOB1 CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG HOG1 CONECT O2G 1 PG CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O3D CONECT O1D 2 PD HOD1 CONECT O2D 1 PD CONECT O3D 2 PD C6A CONECT N1 2 C2 C9 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C10 CONECT O4 1 C4 CONECT N5 2 C6 C10 CONECT C6 3 N5 C6A C7 CONECT C6A 4 O3D C6 H6A1 H6A2 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N1 N8 C10 CONECT C10 3 C4 N5 C9 CONECT H8R 1 C8R CONECT H6R1 1 N6R CONECT H6R2 1 N6R CONECT H1R 1 C1R CONECT H2R 1 C2R CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT HOA1 1 O1A CONECT HOB1 1 O1B CONECT HOG1 1 O1G CONECT HOD1 1 O1D CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 END HET A4P 72 HETNAM A4P 6-(ADENOSINE TETRAPHOSPHATE-METHYL)-7,8-DIHYDROPTERIN FORMUL A4P C17 H24 N10 O17 P4 RESIDUE A4V 29 CONECT N1 3 C1 C5 H12 CONECT C1 3 N1 N2 H1 CONECT N2 2 C1 C2 CONECT C2 3 N2 C3 C5 CONECT C3 3 C2 N3 N4 CONECT N3 3 C3 H2 H3 CONECT N4 2 C3 C4 CONECT C4 3 N4 N5 H4 CONECT N5 3 C4 C5 C12 CONECT C5 3 N1 C2 N5 CONECT C6 3 C7 C11 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C6 C10 C12 CONECT C12 4 N5 C11 H10 H11 CONECT H1 1 C1 CONECT H2 1 N3 CONECT H3 1 N3 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 N1 END HET A4V 29 HETNAM A4V 3-benzyladenine FORMUL A4V C12 H12 N5 1+ RESIDUE A51 25 CONECT C1 4 C2 O5 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 O5 O6 CONECT O5 2 C1 C4 CONECT O6 1 C4 CONECT C7 3 C3 N8 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET A51 25 HETNAM A51 (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one FORMUL A51 C11 H11 N1 O2 RESIDUE A53 61 CONECT C1 3 C2 N5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 3 C1 C4 HN5 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 N9 O12 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 C13 CONECT C11 3 C7 C10 C16 CONECT O12 1 C8 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C20 C22 O23 CONECT C22 3 C17 C21 H22 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 C26 N27 H25 CONECT C26 4 C25 C28 H261 H262 CONECT N27 3 C25 H271 H272 CONECT C28 3 C26 C29 C32 CONECT C29 3 C28 N30 H29 CONECT N30 3 C29 C31 H30 CONECT C31 3 N30 C32 C33 CONECT C32 3 C28 C31 C36 CONECT C33 3 C31 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H29 1 C29 CONECT H30 1 N30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET A53 61 HETNAM A53 5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3 HETNAM 2 A53 -YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDR HETNAM 3 A53 O-INDOL-2-ONE FORMUL A53 C29 H25 N5 O2 RESIDUE A54 35 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 O11 H7 CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 N10 H91C H92C CONECT N10 3 C9 H101 H102 CONECT O11 2 C7 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CL2 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 2 C17 N19 CONECT N19 1 C18 CONECT CL2 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET A54 35 HETSYN A54 AR-C141954 HETNAM A54 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile FORMUL A54 C16 H15 Cl1 N2 O1 RESIDUE A55 37 CONECT C2 3 C1 C3 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 F12 CONECT C5 3 C6 C4 C10 CONECT C4 3 C5 C3 N7 CONECT C3 3 C2 C4 F27 CONECT F27 1 C3 CONECT N7 3 C4 C8 HN7 CONECT C8 4 N7 N9 C16 H8 CONECT N9 2 C8 C10 CONECT C10 3 C5 N9 N11 CONECT N11 3 C10 H111 H112 CONECT C16 4 C8 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C20 H18 CONECT C20 3 N18 C21 O22 CONECT C21 3 C20 C23 C26 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 O25 H24 CONECT O25 2 C24 C26 CONECT C26 3 C21 O25 H26 CONECT O22 1 C20 CONECT F12 1 C6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 N18 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 END HET A55 37 HETNAM A55 N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)E HETNAM 2 A55 THYL]-3-FURAMIDE FORMUL A55 C15 H14 F2 N4 O2 RESIDUE A56 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 BR1 CONECT C9 3 C8 C10 C12 CONECT C10 3 C4 C9 H10 CONECT BR1 1 C8 CONECT C12 3 C9 N13 N17 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 N19 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 N18 CONECT N17 2 C12 C16 CONECT N18 3 C16 H181 H182 CONECT N19 3 C14 H191 H192 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 END HET A56 29 HETNAM A56 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE FORMUL A56 C13 H10 Br1 N5 RESIDUE A58 57 CONECT C1 4 C5 H11A H12 H13 CONECT C2 4 C3 C7 N8 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C1 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C2 C6 H71 H72 CONECT N8 3 C2 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C12 C17 H161 H162 CONECT C17 3 C16 C18 C19 CONECT C18 3 C13 C17 N21 CONECT C19 3 C17 N20 C22 CONECT N20 2 C19 N21 CONECT N21 3 C18 N20 H21 CONECT C22 3 C19 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C25 O29 O30 CONECT O29 2 C28 H29 CONECT O30 1 C28 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 N21 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H29 1 O29 END HET A58 57 HETNAM A58 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROIND HETNAM 2 A58 ENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID FORMUL A58 C25 H27 N3 O2 RESIDUE A5A 47 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O N3S CONECT O 1 C CONECT N3S 3 C S H3S CONECT S 4 N3S O1S O2S O5' CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H3S 1 N3S CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET A5A 47 HETNAM A5A '5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE FORMUL A5A C13 H19 N7 O7 S1 RESIDUE A5C 24 CONECT C1 4 C2 O1 H11C H12C CONECT C2 4 C1 O2 C40 H2 CONECT C4 4 C5 O4 C40 H4 CONECT C5 4 C4 C6 O5 H5 CONECT O1 2 C1 H1 CONECT O2 2 C2 HA CONECT O6 2 C6 HC CONECT O4 2 C4 HB CONECT C6 4 C5 O6 O3 H6 CONECT O5 2 C5 H5L CONECT C40 4 C2 C4 O3 H40 CONECT O3 2 C6 C40 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H2 1 C2 CONECT H1 1 O1 CONECT HA 1 O2 CONECT H40 1 C40 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6 1 C6 CONECT HC 1 O6 CONECT H5L 1 O5 END HET A5C 24 HETNAM A5C (2R,3R,4S,5R)-5-[(1S)-1,2-DIHYDROXYETHYL]OXOLANE-2,3,4- HETNAM 2 A5C TRIOL FORMUL A5C C6 H12 O6 RESIDUE A5D 46 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CAZ CONECT OAB 2 CAW HOAB CONECT OAC 2 CAX HOAC CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CAE CAS HAG CONECT CAH 3 CAF CAS HAH CONECT CAK 4 SAQ CAS HAK HAKA CONECT CAL 4 SAR CAY HAL HALA CONECT OAP 2 CAY CAZ CONECT SAQ 2 CAK SAR CONECT SAR 2 CAL SAQ CONECT CAS 3 CAG CAH CAK CONECT CAW 4 OAB CAX CAY HAW CONECT CAX 4 OAC CAW CAZ HAX CONECT CAY 4 CAL OAP CAW HAY CONECT CAZ 4 N9 OAP CAX HAZ CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ END HET A5D 46 HETNAM A5D (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisul HETNAM 2 A5D fanyl)methyl]tetrahydrofuran-3,4-diol FORMUL A5D C17 H19 N5 O3 S2 RESIDUE A5L 36 CONECT F 1 C2' CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 F C1' C3' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 END HET A5L 36 HETSYN A5L 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL ADENINE-5'-PHOSPHA HETSYN 2 A5L TE HETNAM A5L 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos HETNAM 2 A5L yl)-9H-purin-6-amine FORMUL A5L C10 H13 F1 N5 O6 P1 RESIDUE A5M 36 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' H'1N H'2N CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H'1N 1 N2' CONECT H'2N 1 N2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET A5M 36 HETNAM A5M 2'-AMINE-CYTIDINE-5'-MONOPHOSPHATE FORMUL A5M C9 H15 N4 O7 P1 RESIDUE A5N 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB OD1 ND2 CONECT OD1 2 CG C1 CONECT ND2 2 CG HD2 CONECT C1 3 OD1 O2 O3 CONECT O2 1 C1 CONECT O3 2 C1 H3 CONECT OXT 2 C HXT CONECT H3 1 O3 CONECT HD2 1 ND2 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET A5N 20 HETNAM A5N O-carboxy-4-imino-L-homoserine FORMUL A5N C5 H8 N2 O5 RESIDUE A5O 37 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'A 1 C5' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 END HET A5O 37 HETNAM A5O ADENINE ARABINOSE-5'-PHOSPHATE FORMUL A5O C10 H14 N5 O7 P1 RESIDUE A5P 27 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET A5P 27 HETNAM A5P ARABINOSE-5-PHOSPHATE FORMUL A5P C5 H13 O8 P1 RESIDUE A5R 41 CONECT C 3 O CA C5 CONECT N 3 CA H1N H2N CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG H1B H2B CONECT CD 4 NE CG H1D H2D CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD H1G H2G CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ H1H1 H2H1 CONECT NH2 3 CZ H1H2 H2H2 CONECT C1 3 O1 C2 O3 CONECT O1 1 C1 CONECT C2 4 C1 C3 H12 H22 CONECT C3 4 C2 C4 H13 H23 CONECT C4 4 C3 C5 H14 H24 CONECT C5 4 C C4 H15 H25 CONECT H1N 1 N CONECT H2N 1 N CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT H1D 1 CD CONECT H2D 1 CD CONECT HNE 1 NE CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1H1 1 NH1 CONECT H2H1 1 NH1 CONECT H1H2 1 NH2 CONECT H2H2 1 NH2 CONECT O3 2 C1 H231 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H231 1 O3 END HET A5R 41 HETNAM A5R amino{[(4S)-4-amino-9-carboxy-5-oxononyl]amino}methanim HETNAM 2 A5R inium FORMUL A5R C11 H23 N4 O3 1+ RESIDUE A5T 75 CONECT CLA 1 C36 CONECT C36 3 CLA C33 C38 CONECT C33 3 C36 CLR3 C32 CONECT CLR3 1 C33 CONECT C38 3 C36 C37 H38 CONECT C37 3 C38 C34 H37 CONECT C34 3 C37 C32 H34 CONECT C32 3 C33 C34 C29 CONECT C29 4 C32 N26 H29 H29A CONECT N26 3 C29 C28 C22 CONECT C28 4 N26 C31 C30 H28 CONECT C31 4 C28 C30 H31 H31A CONECT C30 4 C28 C31 H30 H30A CONECT C22 3 N26 O25 C20 CONECT O25 1 C22 CONECT C20 3 C22 C23 C19 CONECT C23 4 C20 N27 C H23 CONECT N27 3 C23 C24 HN27 CONECT C24 4 N27 C21 CA H24 CONECT C21 4 C24 C19 H21 H21A CONECT C 4 C23 NB H HA CONECT NB 3 C CA HNB CONECT CA 4 C24 NB HAA HAB CONECT C19 3 C20 C21 C18 CONECT C18 3 C19 C16 C17 CONECT C16 3 C18 C14 H16 CONECT C14 3 C16 C13 H14 CONECT C17 3 C18 C15 H17 CONECT C15 3 C17 C13 H15 CONECT C13 3 C14 C15 C12 CONECT C12 4 C13 C10 H12 H12A CONECT C10 4 C12 C8 H10 H10A CONECT C8 4 C10 O5 H8 H8A CONECT O5 2 C8 C3 CONECT C3 3 O5 C6 C2 CONECT C6 3 C3 F1 C9 CONECT F1 1 C6 CONECT C2 3 C3 CL11 C4 CONECT CL11 1 C2 CONECT C4 3 C2 F2 C7 CONECT F2 1 C4 CONECT C7 3 C4 C9 H7 CONECT C9 3 C6 C7 H9 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H34 1 C34 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H 1 C CONECT HA 1 C CONECT HNB 1 NB CONECT HAA 1 CA CONECT HAB 1 CA CONECT H16 1 C16 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H9 1 C9 END HET A5T 75 HETNAM A5T (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]ph HETNAM 2 A5T enyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabic HETNAM 3 A5T yclo[3.3.1]non-6-ene-6-carboxamide FORMUL A5T C33 H32 Cl3 F2 N3 O2 RESIDUE A60 81 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C20 H14 H14A CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C20 4 C14 H20 H20A H20B CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET A60 81 HETNAM A60 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3- HETNAM 2 A60 {[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl HETNAM 3 A60 -2-hydroxypropyl]carbamate FORMUL A60 C29 H41 N3 O7 S1 RESIDUE A61 81 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C20 H14 H14A CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C20 4 C14 H20 H20A H20B CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET A61 81 HETNAM A61 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3- HETNAM 2 A61 [(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1- HETNAM 3 A61 benzyl-2-hydroxypropyl}carbamate FORMUL A61 C30 H39 N3 O7 S2 RESIDUE A62 50 CONECT C 4 O C1 H HA CONECT N 3 C2 C3 C11 CONECT O 2 C HO CONECT CL 1 C8 CONECT C1 4 C C2 C4 H1 CONECT O1 1 C11 CONECT CL1 1 C18 CONECT C2 4 N C1 H2 H2A CONECT O2 2 C13 HO2 CONECT C3 4 N C4 H3 H3A CONECT C4 4 C1 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 CL C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 N O1 C12 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 O2 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 CL1 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H 1 C CONECT HA 1 C CONECT HO 1 O CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET A62 50 HETNAM A62 (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4 HETNAM 2 A62 -(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one FORMUL A62 C21 H23 Cl2 N1 O3 RESIDUE A63 31 CONECT CAQ 4 OAO H1 H2 H3 CONECT OAO 2 CAQ CAK CONECT CAK 3 OAO CAM CAL CONECT CAM 3 CAK CAI H4 CONECT CAI 3 CAM CAG H5 CONECT CAL 3 CAK CAJ H6 CONECT CAJ 3 CAL CAG H7 CONECT CAG 3 CAI CAJ CAA CONECT CAA 3 CAG OAC CAB CONECT OAC 2 CAA CAF CONECT CAF 3 OAC CAP CAE CONECT CAP 3 CAF CAS H8 CONECT CAS 3 CAP CAR H9 CONECT CAR 3 CAS CAN H10 CONECT CAN 3 CAR CAE H11 CONECT CAE 3 CAF CAN CAD CONECT CAD 3 CAE OAH CAB CONECT OAH 1 CAD CONECT CAB 3 CAA CAD H12 CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAQ CONECT H4 1 CAM CONECT H5 1 CAI CONECT H6 1 CAL CONECT H7 1 CAJ CONECT H8 1 CAP CONECT H9 1 CAS CONECT H10 1 CAR CONECT H11 1 CAN CONECT H12 1 CAB END HET A63 31 HETNAM A63 2-(4-methoxyphenyl)-4H-chromen-4-one FORMUL A63 C16 H12 O3 RESIDUE A64 36 CONECT CAS 4 C1 HAS1 HAS2 HAS3 CONECT CAP 3 CAO CAL C1 CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAO CAK HAN CONECT CAL 3 CAP CAM HAL CONECT CAM 3 CAL CAK HAM CONECT CAK 3 CAN CAM CAI CONECT CAI 3 CAK OAJ CAH CONECT OAJ 2 CAI CAF CONECT CAF 3 OAJ CAA CAE CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAF CAD CAG CONECT CAG 3 CAE OAQ CAH CONECT OAQ 1 CAG CONECT CAH 3 CAI CAG HAH CONECT C1 4 CAS CAP C H1 CONECT C 4 C1 HC1 HC2 HC3 CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT H1 1 C1 CONECT HAO 1 CAO CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET A64 36 HETNAM A64 4'-ISOPROPYLFLAVONE FORMUL A64 C18 H16 O2 RESIDUE A66 50 CONECT C8' 4 C7' N9 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' CB H5'1 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' H1'1 H1'2 CONECT N9 3 C8' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CB 4 C5' CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ END HET A66 50 HETNAM A66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-ADENINE FORMUL A66 C15 H24 N8 O3 RESIDUE A68 82 CONECT C27 3 O27 C28 N27 CONECT O27 1 C27 CONECT C28 4 C27 H28 H28A H28B CONECT N27 3 C27 C22 HN27 CONECT C22 4 N27 C21 C23 H22 CONECT C21 3 C22 O22 N20 CONECT O22 1 C21 CONECT C23 4 C22 C25 C24 H23 CONECT C25 4 C23 C26 H25 H25A CONECT C24 4 C23 H24 H24A H24B CONECT C26 4 C25 H26 H26A H26B CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C3 3 C4 C2 H3 CONECT C7 3 C6 C2 H7 CONECT C2 3 C3 C7 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H1 H1A H1B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN27 1 N27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET A68 82 HETNAM A68 N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)s HETNAM 2 A68 ulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-is HETNAM 3 A68 oleucinamide FORMUL A68 C29 H43 N3 O6 S1 RESIDUE A69 76 CONECT C21 3 O22 C22 N20 CONECT O22 1 C21 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 O27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT O27 2 C26 HO27 CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C40 H14 H14A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C40 3 C14 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 N11 C5 O9 O10 CONECT O9 1 S8 CONECT O10 1 S8 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET A69 76 HETNAM A69 N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylp HETNAM 2 A69 ropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxyben HETNAM 3 A69 zamide FORMUL A69 C33 H33 N3 O5 S2 RESIDUE A6A 40 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' C6' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' C6' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 C1' O4' H6' H6'A CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET A6A 40 HETSYN A6A ((2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETSYN 2 A6A etrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate HETNAM A6A 2-(6-amino-9H-purin-9-yl)-1,5-anhydro-2-deoxy-6-O-phosp HETNAM 2 A6A hono-D-altritol FORMUL A6A C11 H16 N5 O7 P1 RESIDUE A6B 79 CONECT C1 4 C2 C6 C7 C11 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C8 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C9 H5 CONECT C6 4 C1 C5 H6 H6A CONECT C7 4 C1 C10 H7 H7A CONECT C8 4 C3 C10 H8 H8A CONECT C9 4 C5 C10 H9 H9A CONECT C10 4 C7 C8 C9 H10 CONECT C11 3 C1 N12 O13 CONECT N12 3 C11 C14 HN12 CONECT O13 1 C11 CONECT C14 4 N12 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 N36 H19 H19A CONECT C21 3 N22 N25 O29 CONECT N22 3 C21 C23 HN22 CONECT C23 4 N22 C24 C28 H23 CONECT C24 4 C23 N25 C26 H24 CONECT N25 3 C21 C24 HN25 CONECT C26 4 C24 S27 H26 H26A CONECT S27 2 C26 C28 CONECT C28 4 C23 S27 C30 H28 CONECT O29 1 C21 CONECT C30 4 C28 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 3 C33 O35 N36 CONECT O35 1 C34 CONECT N36 3 C19 C34 HN36 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN36 1 N36 END HET A6B 79 HETNAM A6B (3S,5S,7S)-N-[6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thi HETNAM 2 A6B eno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]tricyclo[ HETNAM 3 A6B 3.3.1.1~3,7~]decane-1-carboxamide FORMUL A6B C27 H44 N4 O3 S1 RESIDUE A6C 38 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' C6' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' C6' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 C1' O4' H6' H6'A CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET A6C 38 HETSYN A6C ((2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4- HETSYN 2 A6C dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen pho HETSYN 3 A6C sphate HETNAM A6C 2-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,5-anhydro-2-deoxy HETNAM 2 A6C -6-O-phosphono-D-altritol FORMUL A6C C10 H16 N3 O8 P1 RESIDUE A6D 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CBB CONECT OAB 1 NBD CONECT OAC 2 CAY HOAC CONECT OAD 2 CAZ HOAD CONECT OAE 1 NBD CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAT HAG CONECT CAH 3 CAF CAV HAH CONECT CAK 3 CAT CAV HAK CONECT CAL 4 SAR CAT HAL HALA CONECT CAM 4 SAS CBA HAM HAMA CONECT OAQ 2 CBA CBB CONECT SAR 2 CAL SAS CONECT SAS 2 CAM SAR CONECT CAT 3 CAG CAK CAL CONECT CAV 3 CAH CAK NBD CONECT CAY 4 OAC CAZ CBA HAY CONECT CAZ 4 OAD CAY CBB HAZ CONECT CBA 4 CAM OAQ CAY HBA CONECT CBB 4 N9 OAQ CAZ HBB CONECT NBD 3 OAB OAE CAV CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB END HET A6D 48 HETNAM A6D (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitroben HETNAM 2 A6D zyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol FORMUL A6D C17 H18 N6 O5 S2 RESIDUE A6G 41 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' C6' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' C6' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 C1' O4' H6' H6'A CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET A6G 41 HETSYN A6G ((2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9(6H)-yl)-3,4- HETSYN 2 A6G dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen pho HETSYN 3 A6G sphate HETNAM A6G 2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1,5-anhydro HETNAM 2 A6G -2-deoxy-6-O-phosphono-D-altritol FORMUL A6G C11 H16 N5 O8 P1 RESIDUE A6J 83 CONECT F1 1 C1 CONECT C1 3 F1 C2 C3 CONECT C2 3 C1 F2 C7 CONECT F2 1 C2 CONECT C3 3 C1 O1 C5 CONECT O1 2 C3 C4 CONECT C4 4 O1 H1 H2 H3 CONECT C5 3 C3 F3 C6 CONECT F3 1 C5 CONECT C6 3 C5 F4 C7 CONECT F4 1 C6 CONECT C7 3 C2 C6 C8 CONECT C8 3 C7 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C9 H4 CONECT C9 4 N1 C10 C13 H5 CONECT C10 4 C9 O3 C11 H6 CONECT O3 2 C10 H7 CONECT C11 4 C10 C12 O5 H8 CONECT C12 4 C11 O4 H9 H10 CONECT O4 2 C12 H11 CONECT O5 2 C11 C14 CONECT C13 4 C9 O6 C14 H12 CONECT O6 2 C13 H13 CONECT C14 4 O5 C13 S1 H14 CONECT S1 2 C14 C15 CONECT C15 4 S1 C16 O11 H15 CONECT C16 4 C15 O7 C20 H16 CONECT O7 2 C16 S2 CONECT S2 4 O7 O8 O9 O10 CONECT O8 1 S2 CONECT O9 2 S2 H28 CONECT O10 1 S2 CONECT O11 2 C15 C17 CONECT C17 4 O11 C18 C19 H17 CONECT C18 4 C17 O12 H18 H19 CONECT O12 2 C18 H20 CONECT C19 4 C17 O13 C20 H21 CONECT O13 2 C19 H22 CONECT C20 4 C16 C19 N2 H23 CONECT N2 3 C20 C21 H24 CONECT C21 3 N2 O14 C22 CONECT O14 1 C21 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 F5 C24 CONECT F5 1 C23 CONECT C24 3 C23 F6 C27 CONECT F6 1 C24 CONECT C25 3 C22 F7 C26 CONECT F7 1 C25 CONECT C26 3 C25 F8 C27 CONECT F8 1 C26 CONECT C27 3 C24 C26 O15 CONECT O15 2 C27 C28 CONECT C28 4 O15 H25 H26 H27 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 N1 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 O3 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 O4 CONECT H12 1 C13 CONECT H13 1 O6 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 O12 CONECT H21 1 C19 CONECT H22 1 O13 CONECT H23 1 C20 CONECT H24 1 N2 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C28 CONECT H28 1 O9 END HET A6J 83 HETNAM A6J (3-Deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-b HETNAM 2 A6J -D-galactopyranosyl)-(3-deoxy-3-(2,3,5,6-tetra-fluoro-4 HETNAM 3 A6J -methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sul HETNAM 4 A6J fide FORMUL A6J C28 H28 F8 N2 O15 S2 RESIDUE A6K 51 CONECT CL1 1 C18 CONECT C18 3 CL1 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C15 H20 CONECT C15 3 C16 C20 C14 CONECT C14 4 C15 C H141 H142 CONECT C 4 C14 N C1 H CONECT N 3 C HN1 HN2 CONECT C1 4 C C2 H11C H12C CONECT C2 3 C1 O N1 CONECT O 1 C2 CONECT N1 3 C2 C7 C3 CONECT C7 4 N1 C6 H71C H72C CONECT C6 4 C7 C4 C8 H6 CONECT C4 4 C6 C5 C3 H4 CONECT C5 4 C4 O1 H51C H52C CONECT O1 2 C5 H1 CONECT C3 4 N1 C4 H31C H32C CONECT C8 3 C6 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 CL C10 CONECT CL 1 C11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H1 1 O1 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 END HET A6K 51 HETNAM A6K (3R)-3-azanyl-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chloro HETNAM 2 A6K phenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one FORMUL A6K C21 H24 Cl2 N2 O2 RESIDUE A6M 51 CONECT CL1 1 C18 CONECT C18 3 CL1 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C15 H20 CONECT C15 3 C16 C20 C14 CONECT C14 4 C15 C H141 H142 CONECT C 4 C14 N C1 H CONECT N 3 C HN1 HN2 CONECT C1 4 C C2 H11C H12C CONECT C2 3 C1 O N1 CONECT O 1 C2 CONECT N1 3 C2 C3 C7 CONECT C3 4 N1 C4 H31C H32C CONECT C4 4 C3 C6 C5 H4 CONECT C6 4 C4 C7 C8 H6 CONECT C5 4 C4 O1 H51C H52C CONECT O1 2 C5 H1 CONECT C7 4 N1 C6 H71C H72C CONECT C8 3 C6 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 CL C10 CONECT CL 1 C11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H1 1 O1 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 END HET A6M 51 HETNAM A6M (3R)-3-amino-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorop HETNAM 2 A6M henyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one FORMUL A6M C21 H24 Cl2 N2 O2 RESIDUE A6P 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 HA CONECT O2 2 C2 HB CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O1 CONECT H3 1 C3 CONECT HB 1 O2 CONECT H4 1 C4 CONECT HC 1 O3 CONECT H5 1 C5 CONECT HD 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1P 1 O1P CONECT H3P 1 O3P END HET A6P 29 HETNAM A6P 6-O-phosphono-alpha-D-allopyranose FORMUL A6P C6 H13 O9 P1 RESIDUE A6T 75 CONECT C 4 C23 NB H HA CONECT CLA 1 C36 CONECT C36 3 CLA C33 C38 CONECT C33 3 C36 CLR3 C32 CONECT CLR3 1 C33 CONECT C38 3 C36 C37 H38 CONECT C37 3 C38 C34 H37 CONECT C34 3 C37 C32 H34 CONECT C32 3 C33 C34 C29 CONECT C29 4 C32 N26 H29 H29A CONECT N26 3 C29 C28 C22 CONECT C28 4 N26 C31 C30 H28 CONECT C31 4 C28 C30 H31 H31A CONECT C30 4 C28 C31 H30 H30A CONECT C22 3 N26 O25 C20 CONECT O25 1 C22 CONECT C20 3 C22 C23 C19 CONECT C23 4 C C20 N27 H23 CONECT N27 3 C23 C24 HN27 CONECT C24 4 N27 C21 CA H24 CONECT C21 4 C24 C19 H21 H21A CONECT NB 3 C CA HNB CONECT CA 4 C24 NB HAA HAB CONECT C19 3 C20 C21 C18 CONECT C18 3 C19 C16 C17 CONECT C16 3 C18 C14 H16 CONECT C14 3 C16 C13 H14 CONECT C17 3 C18 C15 H17 CONECT C15 3 C17 C13 H15 CONECT C13 3 C14 C15 C12 CONECT C12 4 C13 C10 H12 H12A CONECT C10 4 C12 C8 H10 H10A CONECT C8 4 C10 O5 H8 H8A CONECT O5 2 C8 C3 CONECT C3 3 O5 C6 C2 CONECT C6 3 C3 F1 C9 CONECT F1 1 C6 CONECT C2 3 C3 CL11 C4 CONECT CL11 1 C2 CONECT C4 3 C2 F2 C7 CONECT F2 1 C4 CONECT C7 3 C4 C9 H7 CONECT C9 3 C6 C7 H9 CONECT H 1 C CONECT HA 1 C CONECT H38 1 C38 CONECT H37 1 C37 CONECT H34 1 C34 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HNB 1 NB CONECT HAA 1 CA CONECT HAB 1 CA CONECT H16 1 C16 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H9 1 C9 END HET A6T 75 HETNAM A6T (1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]ph HETNAM 2 A6T enyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabic HETNAM 3 A6T yclo[3.3.1]non-6-ene-6-carboxamide FORMUL A6T C33 H32 Cl3 F2 N3 O2 RESIDUE A6U 37 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' C6' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' C6' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 C1' O4' H6' H6'A CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HN3 1 N3 END HET A6U 37 HETSYN A6U ((2R,3S,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)- HETSYN 2 A6U yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydr HETSYN 3 A6U ogen phosphate HETNAM A6U 1,5-anhydro-2-deoxy-2-(2,4-dioxo-3,4-dihydropyrimidin-1 HETNAM 2 A6U (2H)-yl)-6-O-phosphono-D-altritol FORMUL A6U C10 H15 N2 O9 P1 RESIDUE A70 123 CONECT N1 3 C C2 C6 CONECT C 3 N1 O N CONECT O 1 C CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 CM C5 CONECT CM 4 N4 HM1 HM2 HM3 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C1 4 C21 N H11 H12 CONECT C21 4 C1 N2 H211 H221 CONECT N 3 C C1 C31 CONECT C31 4 N C4 C' H3 CONECT C4 3 C31 O1 N2 CONECT O1 1 C4 CONECT C' 4 C31 C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C11 4 N2 C7 C22 H1 CONECT N2 3 C21 C4 C11 CONECT C7 3 C11 O2 N21 CONECT O2 1 C7 CONECT C22 4 C11 C32 H212 H222 CONECT C32 4 C22 C41 H311 H321 CONECT C41 4 C32 C51 H41 H42 CONECT C51 4 C41 H511 H521 H53 CONECT C12 4 C23 O11 C13 H121 CONECT C23 4 C12 C33 N21 H2 CONECT C33 4 C23 C1'1 H312 H322 CONECT C1'1 4 C33 C2'1 C6'1 H1' CONECT C2'1 4 C1'1 C3'1 H2'1 H2'2 CONECT C3'1 4 C2'1 C4'1 H3'1 H3'2 CONECT C4'1 4 C3'1 C5'1 H4'1 H4'2 CONECT C5'1 4 C4'1 C6'1 H5'1 H5'2 CONECT C6'1 4 C1'1 C5'1 H6'1 H6'2 CONECT N21 3 C7 C23 HN22 CONECT O11 2 C12 HO1 CONECT C13 4 C12 C24 H122 H13 CONECT C24 4 C13 C8 C1'2 H24 CONECT C8 3 C24 O3 N3 CONECT O3 1 C8 CONECT C1'2 4 C24 C2'2 C3'2 H1'1 CONECT C2'2 4 C1'2 H2'3 H2'4 H2'5 CONECT C3'2 4 C1'2 H3'3 H3'4 H3'5 CONECT C14 4 N3 C25 H111 H123 CONECT N3 3 C8 C14 HN21 CONECT C25 4 C14 C34 H213 H223 CONECT C34 4 C25 C42 H313 H323 CONECT C42 4 C34 H411 H421 H43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H211 1 C21 CONECT H221 1 C21 CONECT H3 1 C31 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1 1 C11 CONECT H212 1 C22 CONECT H222 1 C22 CONECT H311 1 C32 CONECT H321 1 C32 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H511 1 C51 CONECT H521 1 C51 CONECT H53 1 C51 CONECT H121 1 C12 CONECT H2 1 C23 CONECT H312 1 C33 CONECT H322 1 C33 CONECT H1' 1 C1'1 CONECT H2'1 1 C2'1 CONECT H2'2 1 C2'1 CONECT H3'1 1 C3'1 CONECT H3'2 1 C3'1 CONECT H4'1 1 C4'1 CONECT H4'2 1 C4'1 CONECT H5'1 1 C5'1 CONECT H5'2 1 C5'1 CONECT H6'1 1 C6'1 CONECT H6'2 1 C6'1 CONECT HN22 1 N21 CONECT HO1 1 O11 CONECT H122 1 C13 CONECT H13 1 C13 CONECT H24 1 C24 CONECT H1'1 1 C1'2 CONECT H2'3 1 C2'2 CONECT H2'4 1 C2'2 CONECT H2'5 1 C2'2 CONECT H3'3 1 C3'2 CONECT H3'4 1 C3'2 CONECT H3'5 1 C3'2 CONECT H111 1 C14 CONECT H123 1 C14 CONECT HN21 1 N3 CONECT H213 1 C25 CONECT H223 1 C25 CONECT H313 1 C34 CONECT H323 1 C34 CONECT H411 1 C42 CONECT H421 1 C42 CONECT H43 1 C42 END HET A70 123 HETSYN A70 A70450 HETNAM A70 N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylal HETNAM 2 A70 anyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmeth HETNAM 3 A70 yl)-2-hydroxy-5-methylhexyl]-L-norleucinamide FORMUL A70 C42 H70 N6 O5 RESIDUE A71 37 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N8 4 C7 PT HN81 HN82 CONECT N9 4 PT HN91 HN92 HN93 CONECT N10 4 PT H101 H102 H103 CONECT PT 4 N8 N9 N10 N11 CONECT N11 4 PT H111 H112 H113 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN93 1 N9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H103 1 N10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H113 1 N11 END HET A71 37 HETNAM A71 (6-AMINOHEXYLAMINE)(TRIAMMINE) PLATINUM(II) COMPLEX FORMUL A71 C6 H25 N5 Pt1 RESIDUE A72 53 CONECT C12 4 C13 H121 H122 H123 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 4 C17 PT H181 H182 CONECT N19 4 PT H191 H192 H193 CONECT N20 4 PT H201 H202 H203 CONECT PT 4 N18 N19 N20 N21 CONECT N21 4 PT C22 H211 H212 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H193 1 N19 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H203 1 N20 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET A72 53 HETNAM A72 TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLATINUM(II) COMPLEX FORMUL A72 C12 H36 N4 Pt1 RESIDUE A73 27 CONECT CAB 3 CAD CAA H1 CONECT CAD 3 CAB OAH CAE CONECT OAH 1 CAD CONECT CAE 3 CAD CAO CAF CONECT CAO 3 CAE CAQ H2 CONECT CAQ 3 CAO CAR H3 CONECT CAR 3 CAQ CAP H4 CONECT CAP 3 CAR CAF H5 CONECT CAF 3 CAE CAP OAC CONECT OAC 2 CAF CAA CONECT CAA 3 CAB OAC CAG CONECT CAG 3 CAA CAI CAJ CONECT CAI 3 CAG CAM H6 CONECT CAM 3 CAI CAK H7 CONECT CAK 3 CAM BR1 CAL CONECT BR1 1 CAK CONECT CAL 3 CAK CAJ H8 CONECT CAJ 3 CAG CAL H9 CONECT H1 1 CAB CONECT H2 1 CAO CONECT H3 1 CAQ CONECT H4 1 CAR CONECT H5 1 CAP CONECT H6 1 CAI CONECT H7 1 CAM CONECT H8 1 CAL CONECT H9 1 CAJ END HET A73 27 HETNAM A73 2-(4-bromophenyl)-4H-chromen-4-one FORMUL A73 C15 H9 Br1 O2 RESIDUE A74 46 CONECT C 3 C1 C5 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C C4 CL1 CONECT S 4 C4 O1 O2 N CONECT O1 1 S CONECT O2 1 S CONECT N 3 S C6 HN CONECT C6 3 N N1 O3 CONECT N1 2 C6 C7 CONECT C7 3 N1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O4 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 C7 C11 O3 CONECT O3 2 C6 C12 CONECT CL2 1 C2 CONECT CL1 1 C5 CONECT O4 2 C9 C13 CONECT C13 4 O4 H131 H132 H133 CONECT C14 3 C15 C18 H14 CONECT C15 3 C14 N2 O5 CONECT N2 2 C15 C16 CONECT C16 3 N2 C17 H16 CONECT C17 3 C11 C16 C18 CONECT C18 3 C14 C17 H18 CONECT O5 2 C15 C19 CONECT C19 4 O5 H191 H192 H193 CONECT H 1 C CONECT H1 1 C1 CONECT H3 1 C3 CONECT HN 1 N CONECT H8 1 C8 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET A74 46 HETNAM A74 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3 HETNAM 2 A74 -BENZOXAZOL-2-YL]BENZENESULFONAMIDE FORMUL A74 C20 H15 Cl2 N3 O5 S1 RESIDUE A75 40 CONECT C1 4 C2 C6 H11 H12A CONECT C2 4 C1 C3 H21A H22A CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N14 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 O12 O13 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT N14 3 C9 S15 H14 CONECT S15 4 N14 C16 O17 O18 CONECT C16 3 S15 C19 C23 CONECT O17 1 S15 CONECT O18 1 S15 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C16 C22 H23 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 O12 CONECT H14 1 N14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET A75 40 HETNAM A75 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE HETNAM 2 A75 -1-CARBOXYLIC ACID FORMUL A75 C17 H17 N1 O4 S1 RESIDUE A76 116 CONECT C1 3 O2 N3 N21 CONECT O2 1 C1 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C9 H17 CONECT N8 2 C6 C10 CONECT C9 3 C7 C11 H18 CONECT C10 3 N8 C11 H19 CONECT C11 3 C9 C10 H20 CONECT N21 3 C1 C22 H28 CONECT C22 4 N21 C23 C25 H29 CONECT C23 3 C22 O24 N37 CONECT O24 1 C23 CONECT C25 4 C22 C26 C27 H30 CONECT C26 4 C25 H31 H32 H33 CONECT C27 4 C25 H34 H35 H36 CONECT N37 3 C23 C38 H59 CONECT C38 4 N37 C39 C46 H60 CONECT C39 4 C38 C40 H61 H62 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H63 CONECT C42 3 C41 C43 H64 CONECT C43 3 C42 C44 H65 CONECT C44 3 C43 C45 H66 CONECT C45 3 C40 C44 H67 CONECT C46 4 C38 O47 C49 H68 CONECT O47 2 C46 H69 CONECT O48 2 C49 H70 CONECT C49 4 C46 O48 C51 H71 CONECT N50 3 C51 C83 H72 CONECT C51 4 C49 N50 C52 H73 CONECT C52 4 C51 C53 H74 H75 CONECT C53 3 C52 C54 C58 CONECT C54 3 C53 C55 H76 CONECT C55 3 C54 C56 H77 CONECT C56 3 C55 C57 H78 CONECT C57 3 C56 C58 H79 CONECT C58 3 C53 C57 H80 CONECT N81 3 C82 C97 H88 CONECT C82 4 N81 C83 C85 H89 CONECT C83 3 N50 C82 O84 CONECT O84 1 C83 CONECT C85 4 C82 C86 C87 H90 CONECT C86 4 C85 H91 H92 H93 CONECT C87 4 C85 H94 H95 H96 CONECT C97 3 N81 O98 N99 CONECT O98 1 C97 CONECT N99 3 C97 C2 C3 CONECT C2 4 N99 H1 H10 H11 CONECT C3 4 N99 C8 H2 H3 CONECT C8 3 C3 C12 N10 CONECT C12 3 C8 C13 H4 CONECT N10 2 C8 C14 CONECT C13 3 C12 C15 H5 CONECT C14 3 N10 C15 H6 CONECT C15 3 C13 C14 H7 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C7 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H28 1 N21 CONECT H29 1 C22 CONECT H30 1 C25 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H59 1 N37 CONECT H60 1 C38 CONECT H61 1 C39 CONECT H62 1 C39 CONECT H63 1 C41 CONECT H64 1 C42 CONECT H65 1 C43 CONECT H66 1 C44 CONECT H67 1 C45 CONECT H68 1 C46 CONECT H69 1 O47 CONECT H70 1 O48 CONECT H71 1 C49 CONECT H72 1 N50 CONECT H73 1 C51 CONECT H74 1 C52 CONECT H75 1 C52 CONECT H76 1 C54 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C57 CONECT H80 1 C58 CONECT H88 1 N81 CONECT H89 1 C82 CONECT H90 1 C85 CONECT H91 1 C86 CONECT H92 1 C86 CONECT H93 1 C86 CONECT H94 1 C87 CONECT H95 1 C87 CONECT H96 1 C87 CONECT H1 1 C2 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 END HET A76 116 HETNAM A76 N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH HETNAM 2 A76 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL- HETNAM 3 A76 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID HETNAM 4 A76 O)-BUTYRAMIDE FORMUL A76 C44 H58 N8 O6 RESIDUE A77 116 CONECT C1 3 O2 N3 N21 CONECT O2 1 C1 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C9 H17 CONECT N8 2 C6 C10 CONECT C9 3 C7 C11 H18 CONECT C10 3 N8 C11 H19 CONECT C11 3 C9 C10 H20 CONECT N21 3 C1 C22 H28 CONECT C22 4 N21 C23 C25 H29 CONECT C23 3 C22 O24 N37 CONECT O24 1 C23 CONECT C25 4 C22 C26 C27 H30 CONECT C26 4 C25 H31 H32 H33 CONECT C27 4 C25 H34 H35 H36 CONECT N37 3 C23 C38 H59 CONECT C38 4 N37 C39 C46 H60 CONECT C39 4 C38 C40 H61 H62 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H63 CONECT C42 3 C41 C43 H64 CONECT C43 3 C42 C44 H65 CONECT C44 3 C43 C45 H66 CONECT C45 3 C40 C44 H67 CONECT C46 4 C38 O47 C49 H68 CONECT O47 2 C46 H69 CONECT O48 2 C49 H70 CONECT C49 4 C46 O48 C51 H71 CONECT N50 3 C51 C83 H72 CONECT C51 4 C49 N50 C52 H73 CONECT C52 4 C51 C53 H74 H75 CONECT C53 3 C52 C54 C58 CONECT C54 3 C53 C55 H76 CONECT C55 3 C54 C56 H77 CONECT C56 3 C55 C57 H78 CONECT C57 3 C56 C58 H79 CONECT C58 3 C53 C57 H80 CONECT N81 3 C82 C97 H88 CONECT C82 4 N81 C83 C85 H89 CONECT C83 3 N50 C82 O84 CONECT O84 1 C83 CONECT C85 4 C82 C86 C87 H90 CONECT C86 4 C85 H91 H92 H93 CONECT C87 4 C85 H94 H95 H96 CONECT C97 3 N81 O98 N99 CONECT O98 1 C97 CONECT N99 3 C97 C2 C3 CONECT C2 4 N99 H1 H10 H11 CONECT C3 4 N99 C8 H2 H3 CONECT C8 3 C3 C12 N10 CONECT C12 3 C8 C13 H4 CONECT N10 2 C8 C14 CONECT C13 3 C12 C15 H5 CONECT C14 3 N10 C15 H6 CONECT C15 3 C13 C14 H7 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C7 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H28 1 N21 CONECT H29 1 C22 CONECT H30 1 C25 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H59 1 N37 CONECT H60 1 C38 CONECT H61 1 C39 CONECT H62 1 C39 CONECT H63 1 C41 CONECT H64 1 C42 CONECT H65 1 C43 CONECT H66 1 C44 CONECT H67 1 C45 CONECT H68 1 C46 CONECT H69 1 O47 CONECT H70 1 O48 CONECT H71 1 C49 CONECT H72 1 N50 CONECT H73 1 C51 CONECT H74 1 C52 CONECT H75 1 C52 CONECT H76 1 C54 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C57 CONECT H80 1 C58 CONECT H88 1 N81 CONECT H89 1 C82 CONECT H90 1 C85 CONECT H91 1 C86 CONECT H92 1 C86 CONECT H93 1 C86 CONECT H94 1 C87 CONECT H95 1 C87 CONECT H96 1 C87 CONECT H1 1 C2 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 END HET A77 116 HETNAM A77 N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH HETNAM 2 A77 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL- HETNAM 3 A77 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID HETNAM 4 A77 O)-BUTYRAMIDE FORMUL A77 C44 H58 N8 O6 RESIDUE A78 117 CONECT C1 3 O2 N3 N22 CONECT O2 1 C1 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C9 H17 CONECT N8 3 C6 C10 H18 CONECT C9 3 C7 C11 H19 CONECT C10 3 N8 C11 H20 CONECT C11 3 C9 C10 H21 CONECT N22 3 C1 C23 H29 CONECT C23 4 N22 C24 C26 H30 CONECT C24 3 C23 O25 N38 CONECT O25 1 C24 CONECT C26 4 C23 C27 C28 H31 CONECT C27 4 C26 H32 H33 H34 CONECT C28 4 C26 H35 H36 H37 CONECT N38 3 C24 C39 H59 CONECT C39 4 N38 C40 C47 H60 CONECT C40 4 C39 C41 H61 H62 CONECT C41 3 C40 C42 C46 CONECT C42 3 C41 C43 H63 CONECT C43 3 C42 C44 H64 CONECT C44 3 C43 C45 H65 CONECT C45 3 C44 C46 H66 CONECT C46 3 C41 C45 H67 CONECT C47 4 C39 C49 H68 H69 CONECT O48 2 C49 H70 CONECT C49 4 C47 O48 C51 H71 CONECT N50 3 C51 C83 H72 CONECT C51 4 C49 N50 C52 H73 CONECT C52 4 C51 C53 H74 H75 CONECT C53 3 C52 C54 C58 CONECT C54 3 C53 C55 H76 CONECT C55 3 C54 C56 H77 CONECT C56 3 C55 C57 H78 CONECT C57 3 C56 C58 H79 CONECT C58 3 C53 C57 H80 CONECT N81 3 C82 C97 H88 CONECT C82 4 N81 C83 C85 H89 CONECT C83 3 N50 C82 O84 CONECT O84 1 C83 CONECT C85 4 C82 C86 C87 H90 CONECT C86 4 C85 H91 H92 H93 CONECT C87 4 C85 H94 H95 H96 CONECT C97 3 N81 O98 N99 CONECT O98 1 C97 CONECT N99 3 C97 C2 C3 CONECT C2 4 N99 H10 H1 H11 CONECT C3 4 N99 C8 H2 H3 CONECT C8 3 C3 C12 N10 CONECT C12 3 C8 C13 H4 CONECT N10 3 C8 C14 H5 CONECT C13 3 C12 C15 H6 CONECT C14 3 N10 C15 H7 CONECT C15 3 C13 C14 H8 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C7 CONECT H18 1 N8 CONECT H19 1 C9 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H29 1 N22 CONECT H30 1 C23 CONECT H31 1 C26 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H34 1 C27 CONECT H35 1 C28 CONECT H36 1 C28 CONECT H37 1 C28 CONECT H59 1 N38 CONECT H60 1 C39 CONECT H61 1 C40 CONECT H62 1 C40 CONECT H63 1 C42 CONECT H64 1 C43 CONECT H65 1 C44 CONECT H66 1 C45 CONECT H67 1 C46 CONECT H68 1 C47 CONECT H69 1 C47 CONECT H70 1 O48 CONECT H71 1 C49 CONECT H72 1 N50 CONECT H73 1 C51 CONECT H74 1 C52 CONECT H75 1 C52 CONECT H76 1 C54 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C57 CONECT H80 1 C58 CONECT H88 1 N81 CONECT H89 1 C82 CONECT H90 1 C85 CONECT H91 1 C86 CONECT H92 1 C86 CONECT H93 1 C86 CONECT H94 1 C87 CONECT H95 1 C87 CONECT H96 1 C87 CONECT H10 1 C2 CONECT H1 1 C2 CONECT H11 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C12 CONECT H5 1 N10 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 END HET A78 117 HETNAM A78 N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN HETNAM 2 A78 -2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-ME HETNAM 3 A78 THYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMID HETNAM 4 A78 E FORMUL A78 C44 H60 N8 O5 2+ RESIDUE A79 116 CONECT C1 3 O2 N3 N21 CONECT O2 1 C1 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C9 H17 CONECT N8 2 C6 C10 CONECT C9 3 C7 C11 H18 CONECT C10 3 N8 C11 H19 CONECT C11 3 C9 C10 H20 CONECT N21 3 C1 C22 H28 CONECT C22 4 N21 C23 C25 H29 CONECT C23 3 C22 O24 N37 CONECT O24 1 C23 CONECT C25 4 C22 C26 C27 H30 CONECT C26 4 C25 H31 H32 H33 CONECT C27 4 C25 H34 H35 H36 CONECT N37 3 C23 C38 H59 CONECT C38 4 N37 C39 C46 H60 CONECT C39 4 C38 C40 H61 H62 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H63 CONECT C42 3 C41 C43 H64 CONECT C43 3 C42 C44 H65 CONECT C44 3 C43 C45 H66 CONECT C45 3 C40 C44 H67 CONECT C46 4 C38 O47 C49 H68 CONECT O47 2 C46 H69 CONECT O48 2 C49 H70 CONECT C49 4 C46 O48 C51 H71 CONECT N50 3 C51 C83 H72 CONECT C51 4 C49 N50 C52 H73 CONECT C52 4 C51 C53 H74 H75 CONECT C53 3 C52 C54 C58 CONECT C54 3 C53 C55 H76 CONECT C55 3 C54 C56 H77 CONECT C56 3 C55 C57 H78 CONECT C57 3 C56 C58 H79 CONECT C58 3 C53 C57 H80 CONECT N81 3 C82 C97 H88 CONECT C82 4 N81 C83 C85 H89 CONECT C83 3 N50 C82 O84 CONECT O84 1 C83 CONECT C85 4 C82 C86 C87 H90 CONECT C86 4 C85 H91 H92 H93 CONECT C87 4 C85 H94 H95 H96 CONECT C97 3 N81 O98 N99 CONECT O98 1 C97 CONECT N99 3 C97 C2 C3 CONECT C2 4 N99 H1 H10 H11 CONECT C3 4 N99 C8 H2 H3 CONECT C8 3 C3 C12 N10 CONECT C12 3 C8 C13 H4 CONECT N10 2 C8 C14 CONECT C13 3 C12 C15 H5 CONECT C14 3 N10 C15 H6 CONECT C15 3 C13 C14 H7 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C7 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H28 1 N21 CONECT H29 1 C22 CONECT H30 1 C25 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H59 1 N37 CONECT H60 1 C38 CONECT H61 1 C39 CONECT H62 1 C39 CONECT H63 1 C41 CONECT H64 1 C42 CONECT H65 1 C43 CONECT H66 1 C44 CONECT H67 1 C45 CONECT H68 1 C46 CONECT H69 1 O47 CONECT H70 1 O48 CONECT H71 1 C49 CONECT H72 1 N50 CONECT H73 1 C51 CONECT H74 1 C52 CONECT H75 1 C52 CONECT H76 1 C54 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C57 CONECT H80 1 C58 CONECT H88 1 N81 CONECT H89 1 C82 CONECT H90 1 C85 CONECT H91 1 C86 CONECT H92 1 C86 CONECT H93 1 C86 CONECT H94 1 C87 CONECT H95 1 C87 CONECT H96 1 C87 CONECT H1 1 C2 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 END HET A79 116 HETNAM A79 N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH HETNAM 2 A79 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL- HETNAM 3 A79 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID HETNAM 4 A79 O)-BUTYRAMIDE FORMUL A79 C44 H58 N8 O6 RESIDUE A7B 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 O11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O12 CONECT N10 3 C3 C9 HN10 CONECT O11 2 C4 C14 CONECT O12 1 C9 CONECT C13 4 C7 H13 H13A H13B CONECT C14 4 O11 H14 H14A H14B CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET A7B 25 HETNAM A7B 8-methoxy-4-methylquinolin-2(1H)-one FORMUL A7B C11 H11 N1 O2 RESIDUE A7D 46 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CAX CONECT OAB 2 CAH HOAB CONECT OAC 2 CAT HOAC CONECT OAD 2 CAU HOAD CONECT OAE 2 CAV HOAE CONECT CAH 4 OAB CAT HAH HAHA CONECT CAI 4 CAJ SAP HAI HAIA CONECT CAJ 4 CAI CAT HAJ HAJA CONECT CAK 4 SAP CAW HAK HAKA CONECT OAO 2 CAW CAX CONECT SAP 2 CAI CAK CONECT CAT 4 OAC CAH CAJ HAT CONECT CAU 4 OAD CAV CAW HAU CONECT CAV 4 OAE CAU CAX HAV CONECT CAW 4 CAK OAO CAU HAW CONECT CAX 4 N9 OAO CAV HAX CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET A7D 46 HETNAM A7D 5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine FORMUL A7D C14 H21 N5 O5 S1 RESIDUE A7E 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H6 CONECT N9 3 C1' N8 C4 CONECT N8 2 N9 C7 CONECT C7 3 N8 C24 C5 CONECT C24 2 C7 C25 CONECT C25 2 C24 H7 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H8 H9 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H10 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C2' 4 C1' O2' C3' H11 CONECT O2' 2 C2' H12 CONECT C3' 4 C4' C2' O3' H13 CONECT O3' 2 C3' H14 CONECT H2 1 OP2 CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C1' CONECT H7 1 C25 CONECT H8 1 N6 CONECT H9 1 N6 CONECT H10 1 C2 CONECT H11 1 C2' CONECT H12 1 O2' CONECT H13 1 C3' CONECT H14 1 O3' CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET A7E 39 HETSYN A7E 8-aza-7-deaza-7-ethynyl Adenosine HETNAM A7E 3-ethynyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-pyr HETNAM 2 A7E azolo[3,4-d]pyrimidin-4-amine FORMUL A7E C12 H14 N5 O7 P1 RESIDUE A7I 48 CONECT C15 4 C16 C14 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C16 C20 C18 CONECT C20 4 N17 C22 C21 H20 CONECT C22 4 C20 H221 H222 H223 CONECT C21 4 C20 H211 H212 H213 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 C14 H191 H192 CONECT C14 4 C15 C19 N13 H14 CONECT N13 3 C14 S12 H13 CONECT S12 4 N13 O23 O24 C10 CONECT O23 1 S12 CONECT O24 1 S12 CONECT C10 4 S12 C9 H101 H102 CONECT C9 4 C10 N8 H91C H92C CONECT N8 3 C9 C7 H8 CONECT C7 3 N8 O25 C3 CONECT O25 1 C7 CONECT C3 3 C7 C2 S4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C5 H1 CONECT C5 3 C1 CL6 S4 CONECT CL6 1 C5 CONECT S4 2 C3 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H13 1 N13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H8 1 N8 CONECT H2 1 C2 CONECT H1 1 C1 END HET A7I 48 HETNAM A7I 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID [2-(1--ISOPROPYL-P HETNAM 2 A7I IPERIDIN-4-YLSULFAMOYL)-ETHYL]-AMIDE FORMUL A7I C15 H24 Cl1 N3 O3 S2 RESIDUE A7T 82 CONECT O26 1 C23 CONECT C23 3 O26 N27 C21 CONECT N27 3 C23 C32 C31 CONECT C32 4 N27 C36 H32 H32A CONECT C36 3 C32 C38 C37 CONECT C38 3 C36 C41 H38 CONECT C41 3 C38 C42 H41 CONECT C42 3 C41 C39 H42 CONECT C39 3 C42 C43 C37 CONECT C43 4 C39 H43 H43A H43B CONECT C37 3 C36 C39 C40 CONECT C40 4 C37 H40 H40A H40B CONECT C31 4 N27 C35 C34 H31 CONECT C35 4 C31 C34 H35 H35A CONECT C34 4 C31 C35 H34 H34A CONECT C21 3 C23 C24 C20 CONECT C24 4 C21 N28 C29 H24 CONECT N28 3 C24 C25 HN28 CONECT C29 4 C24 N33 H29 H29A CONECT N33 3 C29 C30 HN33 CONECT C30 4 N33 C25 H30 H30A CONECT C25 4 N28 C30 C22 H25 CONECT C22 4 C25 C20 H22 H22A CONECT C20 3 C21 C22 C19 CONECT C19 3 C20 C17 C18 CONECT C17 3 C19 C15 H17 CONECT C15 3 C17 C14 H15 CONECT C18 3 C19 C16 H18 CONECT C16 3 C18 C14 H16 CONECT C14 3 C15 C16 O13 CONECT O13 2 C14 C12 CONECT C12 4 O13 C8 H12 H12A CONECT C8 4 C12 O5 H8 H8A CONECT O5 2 C8 C3 CONECT C3 3 O5 C6 C2 CONECT C6 3 C3 CL9 C10 CONECT CL9 1 C6 CONECT C10 3 C6 C7 H10 CONECT C7 3 C10 C11 C4 CONECT C11 4 C7 H11 H11A H11B CONECT C4 3 C7 C2 H4 CONECT C2 3 C3 C4 CL1 CONECT CL1 1 C2 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H24 1 C24 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HN33 1 N33 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H4 1 C4 END HET A7T 82 HETNAM A7T (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphe HETNAM 2 A7T noxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabic HETNAM 3 A7T yclo[3.3.1]non-6-ene-6-carboxamide FORMUL A7T C35 H39 Cl2 N3 O3 RESIDUE A80 51 CONECT C1 4 C2 C10 C20 C21 CONECT C2 4 C1 C3 H2 H21 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C5 C22 C23 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT N11 3 C8 C12 H11 CONECT C12 3 N11 C13 O24 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C16 O25 O26 CONECT C20 4 C1 H201 H202 H203 CONECT C21 4 C1 H211 H212 H213 CONECT C22 4 C4 H221 H222 H223 CONECT C23 4 C4 H231 H232 H233 CONECT O24 1 C12 CONECT O25 2 C19 H25 CONECT O26 1 C19 CONECT H2 1 C2 CONECT H21 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 N11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 O25 END HET A80 51 HETNAM A80 4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2- HETNAM 2 A80 yl)carbamoyl]benzoic acid FORMUL A80 C22 H25 N1 O3 RESIDUE A82 54 CONECT C1 3 C2 C17 C20 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 C8 CONECT C4 3 N3 N5 C16 CONECT N5 2 C4 C6 CONECT C6 3 N5 C7 N10 CONECT C7 3 C6 C8 H7 CONECT C8 3 N3 C7 O9 CONECT O9 1 C8 CONECT N10 3 C6 C11 C15 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 N10 C14 H151 H152 CONECT C16 3 C4 C17 C18 CONECT C17 3 C1 C16 H17 CONECT C18 4 C16 C19 N21 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C1 H201 H202 H203 CONECT N21 3 C18 C22 H21 CONECT C22 3 N21 C24 C26 CONECT C23 3 C24 C25 H23 CONECT C24 3 C22 C23 C28 CONECT C25 3 C23 C27 H25 CONECT C26 3 C22 C27 H26 CONECT C27 3 C25 C26 H27 CONECT C28 3 C24 O29 O30 CONECT O29 2 C28 H29 CONECT O30 1 C28 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21 1 N21 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 O29 END HET A82 54 HETNAM A82 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-p HETNAM 2 A82 yrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid FORMUL A82 C22 H24 N4 O4 RESIDUE A83 99 CONECT C 3 O N C25 CONECT O 1 C CONECT N 3 C C1 HN CONECT C1 4 N C2 H11 H12A CONECT C2 3 C1 C3 N3 CONECT C3 3 C2 N1 H3 CONECT N1 3 C3 N2 C4 CONECT N2 2 N1 N3 CONECT N3 2 C2 N2 CONECT C4 4 N1 C5 C18 H4 CONECT C5 4 C4 C6 O4 H5 CONECT C6 4 C5 N4 H61 H62 CONECT N4 3 C6 C7 S CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT S 4 N4 O1 O2 C11 CONECT O1 1 S CONECT O2 1 S CONECT C11 3 S C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O3 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O3 2 C14 C17 CONECT C17 4 O3 H171 H172 H173 CONECT C18 4 C4 C19 H181 H182 CONECT O4 2 C5 HO4 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 3 C C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT C31 4 C28 N5 H311 H312 CONECT N5 3 C31 C45 HN5 CONECT C45 3 N5 O46 O47 CONECT O46 1 C45 CONECT O47 2 C45 C48 CONECT C48 4 O47 C49 C50 C51 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 H501 H502 H503 CONECT C51 4 C48 H511 H512 H513 CONECT HN 1 N CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO4 1 O4 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN5 1 N5 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 END HET A83 99 HETNAM A83 TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBU HETNAM 2 A83 TYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TR HETNAM 3 A83 IAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE FORMUL A83 C37 H48 N6 O7 S1 RESIDUE A84 55 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22A CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N14 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H13 CONECT N14 3 C9 S15 H14 CONECT S15 4 N14 O16 O17 C18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 S15 C19 C23 CONECT C19 3 C18 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 F24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT F24 1 C21 CONECT C25 3 C19 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H291 H292 H293 CONECT C30 4 N28 H301 H302 H303 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 O13 CONECT H14 1 N14 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET A84 55 HETNAM A84 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHEN HETNAM 2 A84 YL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARB HETNAM 3 A84 OXYLIC ACID FORMUL A84 C22 H25 F1 N2 O4 S1 RESIDUE A85 116 CONECT C1 3 O2 N3 N21 CONECT O2 1 C1 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C9 H17 CONECT N8 2 C6 C10 CONECT C9 3 C7 C11 H18 CONECT C10 3 N8 C11 H19 CONECT C11 3 C9 C10 H20 CONECT N21 3 C1 C22 H28 CONECT C22 4 N21 C23 C25 H29 CONECT C23 3 C22 O24 N37 CONECT O24 1 C23 CONECT C25 4 C22 C26 C27 H30 CONECT C26 4 C25 H31 H32 H33 CONECT C27 4 C25 H34 H35 H36 CONECT N37 3 C23 C38 H59 CONECT C38 4 N37 C39 C46 H60 CONECT C39 4 C38 C40 H61 H62 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H63 CONECT C42 3 C41 C43 H64 CONECT C43 3 C42 C44 H65 CONECT C44 3 C43 C45 H66 CONECT C45 3 C40 C44 H67 CONECT C46 4 C38 F1 F2 C49 CONECT F1 1 C46 CONECT F2 1 C46 CONECT C49 4 C46 O47 O48 C51 CONECT O47 2 C49 H68 CONECT O48 2 C49 H69 CONECT N50 3 C51 C83 H72 CONECT C51 4 C49 N50 C52 H73 CONECT C52 4 C51 C53 H74 H75 CONECT C53 3 C52 C54 C58 CONECT C54 3 C53 C55 H76 CONECT C55 3 C54 C56 H77 CONECT C56 3 C55 C57 H78 CONECT C57 3 C56 C58 H79 CONECT C58 3 C53 C57 H80 CONECT N81 3 C82 C97 H88 CONECT C82 4 N81 C83 C85 H89 CONECT C83 3 N50 C82 O84 CONECT O84 1 C83 CONECT C85 4 C82 C86 C87 H90 CONECT C86 4 C85 H91 H92 H93 CONECT C87 4 C85 H94 H95 H96 CONECT C97 3 N81 O98 N99 CONECT O98 1 C97 CONECT N99 3 C97 C2 C3 CONECT C2 4 N99 H1 H10 H11 CONECT C3 4 N99 C8 H2 H3 CONECT C8 3 C3 C12 N10 CONECT C12 3 C8 C13 H4 CONECT N10 2 C8 C14 CONECT C13 3 C12 C15 H5 CONECT C14 3 N10 C15 H6 CONECT C15 3 C13 C14 H7 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C7 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H28 1 N21 CONECT H29 1 C22 CONECT H30 1 C25 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H59 1 N37 CONECT H60 1 C38 CONECT H61 1 C39 CONECT H62 1 C39 CONECT H63 1 C41 CONECT H64 1 C42 CONECT H65 1 C43 CONECT H66 1 C44 CONECT H67 1 C45 CONECT H68 1 O47 CONECT H69 1 O48 CONECT H72 1 N50 CONECT H73 1 C51 CONECT H74 1 C52 CONECT H75 1 C52 CONECT H76 1 C54 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C57 CONECT H80 1 C58 CONECT H88 1 N81 CONECT H89 1 C82 CONECT H90 1 C85 CONECT H91 1 C86 CONECT H92 1 C86 CONECT H93 1 C86 CONECT H94 1 C87 CONECT H95 1 C87 CONECT H96 1 C87 CONECT H1 1 C2 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 END HET A85 116 HETNAM A85 N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3 HETNAM 2 A85 -METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PH HETNAM 3 A85 ENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL- HETNAM 4 A85 UREIDO)-BUTYRAMIDE FORMUL A85 C44 H56 F2 N8 O6 RESIDUE A88 80 CONECT N1 3 N2 C7 C8 CONECT N2 3 N1 C3 C32 CONECT C3 3 N2 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 C5 C22 CONECT C5 4 N4 C6 C15 H5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HO6 CONECT C7 4 N1 C6 H71 H72 CONECT C8 4 N1 C9 H81 H82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 C5 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 N4 C23 H221 H222 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O30 CONECT C26 3 C25 C27 O29 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O29 2 C26 HO9 CONECT O30 2 C25 C31 CONECT C31 4 O30 H311 H312 H313 CONECT C32 4 N2 C33 H321 H322 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O39 CONECT C37 3 C36 C38 O40 CONECT C38 3 C33 C37 H38 CONECT O39 2 C36 HO3 CONECT O40 2 C37 C41 CONECT C41 4 O40 H411 H412 H413 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO9 1 O29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT HO3 1 O39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET A88 80 HETSYN A88 A-98881 HETNAM A88 (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZY HETNAM 2 A88 L-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE FORMUL A88 C34 H37 N3 O6 RESIDUE A89 77 CONECT C23 3 C24 O7 N1 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 C28 BR CONECT C28 3 C27 C29 H25 CONECT C29 3 C24 C28 H26 CONECT C30 4 C26 H27 H28 H29 CONECT O7 1 C23 CONECT BR 1 C27 CONECT N1 3 C23 C9 H1 CONECT C9 4 N1 C10 C8 H12 CONECT C10 3 C9 O4 N2 CONECT O4 1 C10 CONECT C8 4 C9 C5 H10 H11 CONECT C5 3 C8 C6 C4 CONECT C6 3 C5 C7 H8 CONECT C4 3 C5 C3 H7 CONECT C7 3 C6 C2 H9 CONECT C3 3 C4 C2 H6 CONECT C2 3 C7 C3 C1 CONECT C1 4 C2 F1 F2 P1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT P1 4 C1 O2 O1 O3 CONECT O2 1 P1 CONECT O1 2 P1 H30 CONECT O3 2 P1 H31 CONECT N2 3 C10 C11 H2 CONECT N4 3 C15 C16 H5 CONECT C11 4 N2 C12 C13 H13 CONECT C12 3 C11 O5 N3 CONECT C13 4 C11 C14 H14 H15 CONECT C14 4 C13 C15 H16 H17 CONECT C15 4 N4 C14 H18 H19 CONECT C16 3 N4 C17 O6 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C20 C22 I CONECT C22 3 C17 C21 H23 CONECT O5 1 C12 CONECT O6 1 C16 CONECT I 1 C21 CONECT N3 3 C12 H3 H4 CONECT H24 1 C25 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C30 CONECT H1 1 N1 CONECT H12 1 C9 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H8 1 C6 CONECT H7 1 C4 CONECT H9 1 C7 CONECT H6 1 C3 CONECT H30 1 O1 CONECT H31 1 O3 CONECT H2 1 N2 CONECT H5 1 N4 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C22 CONECT H3 1 N3 CONECT H4 1 N3 END HET A89 77 HETNAM A89 N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methy HETNAM 2 A89 l]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide FORMUL A89 C30 H31 Br1 F2 I1 N4 O7 P1 RESIDUE A8B 70 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 2 C1 C8 CONECT C8 3 N7 C9 C17 CONECT C9 3 C8 C10 C14 CONECT C10 3 C2 C9 N11 CONECT N11 3 C10 C25 HN11 CONECT C14 4 C9 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C8 C16 H17 H17A CONECT C19 4 C20 C22 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C24 H21 H21A CONECT C22 4 C19 C29 H22 H22A CONECT C24 4 C21 C25 H24 H24A CONECT N24 3 C30 C35 HN24 CONECT C25 4 N11 C24 H25 H25A CONECT C26 3 C27 N32 H26 CONECT C27 3 C26 C35 H27 CONECT C29 4 C22 C30 H29 H29A CONECT C30 4 N24 C29 H30 H30A CONECT N32 2 C26 C33 CONECT C33 3 N32 C34 C42 CONECT C34 3 C33 C35 C39 CONECT C35 3 N24 C27 C34 CONECT C39 3 C34 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C33 C41 H42 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 END HET A8B 70 HETSYN A8B TACRINE(8)-4-AMINOQUINOLINE HETNAM A8B N-QUINOLIN-4-YL-N'-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)OCTA HETNAM 2 A8B NE-1,8-DIAMINE FORMUL A8B C30 H36 N4 RESIDUE A8D 29 CONECT CAA 4 OAL HAA HAAA HAAB CONECT CAB 4 SAR HAB HABA HABB CONECT OAC 1 CAM CONECT OAD 1 SAR CONECT OAE 1 SAR CONECT CAF 3 CAG CAN HAF CONECT CAG 3 CAF CAQ HAG CONECT CAH 3 CAN CAP HAH CONECT CAI 3 CAO CAP HAI CONECT NAJ 3 CAM SAR HNAJ CONECT NAK 2 CAO CAQ CONECT OAL 2 CAA CAN CONECT CAM 3 OAC NAJ CAO CONECT CAN 3 CAF CAH OAL CONECT CAO 3 CAI NAK CAM CONECT CAP 3 CAH CAI CAQ CONECT CAQ 3 CAG NAK CAP CONECT SAR 4 CAB OAD OAE NAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HNAJ 1 NAJ END HET A8D 29 HETNAM A8D 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide FORMUL A8D C11 H11 N2 O4 S1 RESIDUE A8E 17 CONECT O 1 C CONECT C 3 O OXT CA CONECT N 3 CA HN HNA CONECT OXT 2 C HXT CONECT BR 1 CG CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 BR CB CD1 CONECT CD1 3 CG HD1 HD1A CONECT HN 1 N CONECT HNA 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD1A 1 CD1 END HET A8E 17 HETNAM A8E (2S)-2-amino-4-bromopent-4-enoic acid FORMUL A8E C5 H8 Br1 N1 O2 RESIDUE A8M 50 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C4 H2 H2A CONECT C4 4 C2 C5 H4 H4A CONECT C5 4 C4 N2 H5 H5A CONECT N2 3 C5 C6 C5' CONECT C6 4 N2 H6 H6A H6B CONECT C5' 4 N2 C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N5 C2' H1' CONECT N5 3 C1' C11 C7 CONECT C11 3 N5 N4 C12 CONECT N4 2 C11 C10 CONECT C10 3 N4 N3 H10 CONECT N3 2 C10 C9 CONECT C9 3 N3 N7 C12 CONECT N7 3 C9 HN7 HN7A CONECT C12 3 C11 C9 N6 CONECT N6 2 C12 C7 CONECT C7 3 N5 N6 C8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C8 4 C7 H8 H8A H8B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H10 1 C10 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET A8M 50 HETNAM A8M 5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladen HETNAM 2 A8M osine FORMUL A8M C15 H25 N7 O3 RESIDUE A8N 57 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 N10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 N11 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 N10 C16 CONECT N10 3 C5 C9 H101 CONECT N11 3 C7 C17 H11 CONECT C13 4 C8 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C9 C15 H161 H162 CONECT C17 4 N11 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 4 C24 H251 H252 H253 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H101 1 N10 CONECT H11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H253 1 N25 END HET A8N 57 HETSYN A8N (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROAC HETSYN 2 A8N RIDINIUM HETNAM A8N N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE FORMUL A8N C21 H33 N3 2+ RESIDUE A8P 86 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 H9 CONECT C10 3 N9 N11 N18 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 N14 N44 CONECT N14 2 C13 C15 CONECT C15 3 N14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 C12 N16 N18 CONECT N18 3 C10 C17 C19 CONECT C19 4 N18 C20 O23 H19 CONECT C20 4 C19 C21 O43 H20 CONECT C21 4 C20 C22 O42 H21 CONECT C22 4 C21 O23 C24 H22 CONECT O23 2 C19 C22 CONECT C24 4 C22 O25 H24 H24A CONECT O25 2 C24 P26 CONECT P26 4 O25 O27 O28 O29 CONECT O27 2 P26 HO27 CONECT O28 1 P26 CONECT O29 2 P26 P30 CONECT P30 4 O29 O31 O32 O33 CONECT O31 2 P30 HO31 CONECT O32 1 P30 CONECT O33 2 P30 C34 CONECT C34 4 O33 C35 H34 H34A CONECT C35 4 C34 C36 N39 H35 CONECT C36 4 C35 C37 O41 H36 CONECT C37 4 C36 C38 O40 H37 CONECT C38 4 C37 N39 H38 H38A CONECT N39 4 C35 C38 H39A H39B CONECT O40 2 C37 HO40 CONECT O41 2 C36 HO41 CONECT O42 2 C21 HO42 CONECT O43 2 C20 HO43 CONECT N44 3 C13 HN44 HN4A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H81 1 C8 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO27 1 O27 CONECT HO31 1 O31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39A 1 N39 CONECT HO40 1 O40 CONECT HO41 1 O41 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HN44 1 N44 CONECT HN4A 1 N44 CONECT H9 1 N9 CONECT H82 1 C8 CONECT H1B 1 C1 CONECT H2A 1 C2 CONECT H39B 1 N39 END HET A8P 86 HETNAM A8P 8-n-octylamino-adenosine diphosphate hydroxypyrrolidine HETNAM 2 A8P diol FORMUL A8P C23 H42 N7 O12 P2 1+ RESIDUE A8S 39 CONECT C1 3 C2 O11 O12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 H5 CONECT C6 4 C3 H6 H6A H6B CONECT C7 4 C5 O7 C8 C12 CONECT O7 2 C7 HO7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 H11 H11A CONECT O11 2 C1 HO11 CONECT C12 4 C7 C11 C14 C15 CONECT O12 1 C1 CONECT C13 4 C8 H13 H13A H13B CONECT C14 4 C12 H14 H14A H14B CONECT C15 4 C12 H15 H15A H15B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO11 1 O11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H13B 1 C13 END HET A8S 39 HETSYN A8S (+)-abscisic acid, (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-tri HETSYN 2 A8S methyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadieno HETSYN 3 A8S ic acid HETNAM A8S (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex HETNAM 2 A8S -2-en-1-yl]-3-methylpenta-2,4-dienoic acid FORMUL A8S C15 H20 O4 RESIDUE A8T 62 CONECT C12 4 C11 H1 H2 H3 CONECT C11 4 C12 C13 O1 C2 CONECT C13 4 C11 H4 H5 H6 CONECT O1 2 C11 H7 CONECT C2 3 C11 C3 C1 CONECT C3 3 C2 N1 H8 CONECT N1 2 C3 C4 CONECT C1 3 C2 C5 H9 CONECT C5 3 C1 C4 H10 CONECT C4 3 N1 C5 N2 CONECT N2 3 C4 C9 C6 CONECT C9 4 N2 C8 H11 H12 CONECT C8 4 C9 N3 H13 H14 CONECT C6 4 N2 C7 H15 H16 CONECT C7 4 C6 N3 H17 H18 CONECT N3 3 C8 C7 C10 CONECT C10 3 N3 N5 C14 CONECT N5 2 C10 N4 CONECT N4 2 N5 C16 CONECT C14 3 C10 C17 C15 CONECT C17 3 C14 C18 H19 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C15 H22 CONECT C15 3 C14 C20 C16 CONECT C16 3 N4 C15 C21 CONECT C21 4 C16 C22 H23 H24 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H25 CONECT C24 3 C23 C25 H26 CONECT C25 3 C24 C26 H27 CONECT C26 3 C25 C27 H28 CONECT C27 3 C22 C26 H29 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 O1 CONECT H8 1 C3 CONECT H9 1 C1 CONECT H10 1 C5 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H28 1 C26 CONECT H29 1 C27 END HET A8T 62 HETNAM A8T 2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin HETNAM 2 A8T -3-yl}propan-2-ol FORMUL A8T C27 H29 N5 O1 RESIDUE A91 39 CONECT C1 3 C2 O5 H1 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 N7 CONECT C4 3 N3 O5 O6 CONECT O5 2 C1 C4 CONECT O6 1 C4 CONECT N7 3 N3 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 2 C10 C16 CONECT C16 2 C15 C17 CONECT C17 3 C16 C18 N22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 C23 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 N24 CONECT N22 2 C17 C21 CONECT C23 4 C19 H231 H232 H233 CONECT N24 3 C21 H241 H242 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 END HET A91 39 HETNAM A91 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}A HETNAM 2 A91 MINO)-1,3-OXAZOL-2(3H)-ONE FORMUL A91 C17 H15 N5 O2 RESIDUE A92 44 CONECT F 1 C12 CONECT C1 3 C3 C5 H1 CONECT C2 3 C4 C7 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C1 C11 H5 CONECT C6 3 C9 C12 H6 CONECT C7 3 C2 C12 C13 CONECT C8 3 C3 C10 C14 CONECT C9 3 C4 C6 C19 CONECT C10 3 C8 C11 N20 CONECT C11 3 C5 C10 N21 CONECT C12 3 F C6 C7 CONECT C13 3 C7 N20 N21 CONECT C14 3 C8 N23 O24 CONECT C15 4 C16 C17 H15 H15A CONECT C16 4 C15 C18 H16 H16A CONECT C17 4 C15 C19 H17 H17A CONECT C18 4 C16 N22 H18 H18A CONECT C19 4 C9 C17 N22 H19 CONECT N20 3 C10 C13 HN20 CONECT N21 2 C11 C13 CONECT N22 3 C18 C19 HN22 CONECT N23 3 C14 HN23 HN2A CONECT O24 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT HN22 1 N22 CONECT HN23 1 N23 CONECT HN2A 1 N23 END HET A92 44 HETNAM A92 2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimida HETNAM 2 A92 zole-7-carboxamide FORMUL A92 C19 H19 F1 N4 O1 RESIDUE A93 46 CONECT CAE 3 OAE CAQ O3 CONECT OAE 1 CAE CONECT CAQ 3 CAE CAI CAM CONECT CAI 3 CAQ CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAR HAJ CONECT CAR 3 CAJ CAM CAF CONECT CAM 3 CAQ CAR HAM CONECT CAF 3 CAR CAG HAF CONECT CAG 3 CAF CAS HAG CONECT CAS 3 CAG CAL CAK CONECT CAL 3 CAS CAO HAL CONECT CAO 3 CAL CAB CAP CONECT CAB 4 CAO HAB HABA HABB CONECT CAP 3 CAO OAD CAN CONECT OAD 2 CAP HOAD CONECT CAN 3 CAP CAA CAK CONECT CAA 4 CAN HAA HAAA HAAB CONECT CAK 3 CAS CAN HAK CONECT O3 2 CAE C18 CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAD 1 OAD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAK 1 CAK CONECT C18 3 O3 C19 C23 CONECT C19 3 C18 C20 H16 CONECT C20 3 C19 C21 H17 CONECT C21 3 C20 C22 F1 CONECT C22 3 C21 C23 H18 CONECT C23 3 C18 C22 H19 CONECT H16 1 C19 CONECT H17 1 C20 CONECT F1 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 END HET A93 46 HETSYN A93 (E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benz HETSYN 2 A93 oate HETNAM A93 4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)e HETNAM 2 A93 thenyl]benzoate FORMUL A93 C23 H19 F1 O3 RESIDUE A94 46 CONECT C1 3 N2 C6 C7 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N8 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 H71 H72 H73 CONECT N8 3 C3 HN81 HN82 CONECT C9 4 C5 N10 H91 H92 CONECT N10 3 C9 S11 HN10 CONECT S11 4 N10 O12 O13 C26 CONECT O12 1 S11 CONECT O13 1 S11 CONECT C14 4 C15 O18 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 O18 O19 CONECT O18 2 C14 C17 CONECT O19 1 C17 CONECT C20 3 C16 N21 H20 CONECT N21 3 C20 C22 HN21 CONECT C22 3 N21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 S11 C25 C27 CONECT C27 3 C22 C26 H27 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN10 1 N10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 END HET A94 46 HETNAM A94 N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-O HETNAM 2 A94 XODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFON HETNAM 3 A94 AMIDE FORMUL A94 C17 H19 N5 O4 S1 RESIDUE A96 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 H6 CONECT N10 3 C3 C11 HN10 CONECT C11 3 N10 C12 O13 CONECT C12 3 C11 C14 C18 CONECT O13 1 C11 CONECT C14 3 C12 C15 O21 CONECT C15 3 C14 C16 C23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C17 CL24 CONECT O21 2 C14 N22 CONECT N22 2 O21 C23 CONECT C23 3 C15 N22 N25 CONECT CL24 1 C18 CONECT N25 3 C23 C26 HN25 CONECT C26 3 N25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 C36 CONECT C31 3 C26 C30 H31 CONECT C36 4 C30 F37 F38 F39 CONECT F37 1 C36 CONECT F38 1 C36 CONECT F39 1 C36 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN10 1 N10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN25 1 N25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 END HET A96 41 HETNAM A96 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl HETNAM 2 A96 ]amino}-1,2-benzisoxazole-7-carboxamide FORMUL A96 C19 H11 Cl1 F3 N5 O2 RESIDUE A99 65 CONECT C' 4 O2G C3' CM' H' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1B CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT O'L 1 N2' CONECT O'M 1 N2' CONECT C1' 3 C2' C6' H1' CONECT O1A 1 PA CONECT C1B 4 N9 C2B O4' H1B CONECT O1B 1 PB CONECT O1G 2 PG H1G CONECT C2' 3 C1' N2' C3' CONECT N2' 3 O'L O'M C2' CONECT O2' 2 C2B HO2' CONECT O2A 2 PA H2A CONECT C2B 4 C1B O2' C3B H2B CONECT O2B 2 PB HBB CONECT O2G 2 C' PG CONECT C3' 3 C' C2' C4' CONECT O3' 2 C3B HO3' CONECT O3A 2 PA PB CONECT C3B 4 C2B O3' C4B H3B CONECT O3B 2 PB PG CONECT O3G 1 PG CONECT C4' 3 C3' C5' H4' CONECT O4' 2 C1B C4B CONECT C4B 4 C3B O4' C5B H4B CONECT C5' 3 C4' C6' H5' CONECT O5' 2 PA C5B CONECT C5B 4 C4B O5' H5B H5BA CONECT C6' 3 C1' C5' H6' CONECT CM' 4 C' HM' HM'A HM'B CONECT H' 1 C' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1B 1 C1B CONECT HO2' 1 O2' CONECT H2B 1 C2B CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT H4' 1 C4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT HM' 1 CM' CONECT HM'A 1 CM' CONECT HM'B 1 CM' CONECT H2A 1 O2A CONECT HBB 1 O2B CONECT H1G 1 O1G END HET A99 65 HETNAM A99 5'-O-[(S)-hydroxy{[(R)-hydroxy({(S)-hydroxy[(1S)-1-(2-n HETNAM 2 A99 itrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phospho HETNAM 3 A99 ryl]adenosine FORMUL A99 C18 H23 N6 O15 P3 RESIDUE A9D 45 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 3 O2 C3 OG CONECT O2 1 C1 CONECT C3 4 C1 C4 N7 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C3 C6 C8 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT CA 4 C N CB HA CONECT CB 4 CA OG HB HBA CONECT OG 2 C1 CB CONECT C10 4 C8 C11 N14 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C10 C13 C15 CONECT C15 3 N14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 H20 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H20 1 O17 CONECT HXT 1 OXT END HET A9D 45 HETNAM A9D (2S)-2-amino-2-carboxyethyl 1-carboxy-L-prolyl-L-prolin HETNAM 2 A9D ate FORMUL A9D C14 H21 N3 O7 RESIDUE A9M 70 CONECT C1 3 O1 C2 NAX CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT C22 4 C23 OAC H22 H22A CONECT C23 4 C22 NAX H23 H23A CONECT OAC 2 C22 HOAC CONECT NAX 3 C1 C23 HNAX CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HOAC 1 OAC CONECT HNAX 1 NAX END HET A9M 70 HETNAM A9M N-(2-hydroxyethyl)icosanamide FORMUL A9M C22 H45 N1 O2 RESIDUE A9N 37 CONECT O3 1 S CONECT S 4 O3 O2 N2 C11 CONECT O2 1 S CONECT N2 3 S C13 H2 CONECT C13 4 N2 C15 C14 H13 CONECT C15 3 C13 C14 H15 CONECT C14 3 C13 C15 H14 CONECT C11 3 S C9 C12 CONECT C9 3 C11 C10 C8 CONECT C10 4 C9 H101 H102 H103 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C12 3 C11 C6 H12 CONECT C6 3 C7 C12 C5 CONECT C5 3 C6 C2 C3 CONECT C2 3 C5 C1 N1 CONECT C1 4 C2 H11C H12C H13C CONECT C3 3 C5 C4 O1 CONECT C4 4 C3 H41C H42C H43C CONECT O1 2 C3 N1 CONECT N1 2 C2 O1 CONECT H2 1 N2 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 END HET A9N 37 HETNAM A9N N-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)- HETNAM 2 A9N 2-METHYL-BENZENESULFONAMIDE FORMUL A9N C15 H16 N2 O3 S1 RESIDUE A9O 27 CONECT C5 4 C4 H51C H52C H53C CONECT C4 3 C5 N C6 CONECT N 2 C4 O CONECT O 2 N C3 CONECT C6 3 C4 C3 C7 CONECT C3 3 O C6 C2 CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 H11C H12C H13C CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET A9O 27 HETNAM A9O 5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE FORMUL A9O C12 H13 N1 O1 RESIDUE A9P 24 CONECT C5 4 C4 H51C H52C H53C CONECT C4 3 C5 N C6 CONECT N 2 C4 O CONECT O 2 N C3 CONECT C6 3 C4 C3 C7 CONECT C3 3 O C6 C2 CONECT C2 4 C3 H21C H22C H23C CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET A9P 24 HETNAM A9P 3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE FORMUL A9P C11 H11 N1 O1 RESIDUE A9S 39 CONECT O3 1 C10 CONECT C10 3 O3 O1 C11 CONECT O1 2 C10 H1 CONECT C11 3 C10 C12 H2 CONECT C12 3 C11 C15 C8 CONECT C15 4 C12 H3 H4 H5 CONECT C8 3 C12 C9 H6 CONECT C9 3 C8 C5 H7 CONECT C5 4 C9 O4 C6 C4 CONECT O4 2 C5 H8 CONECT C6 4 C5 C14 C13 C1 CONECT C14 4 C6 H9 H10 H11 CONECT C13 4 C6 H12 H13 H14 CONECT C1 4 C6 C2 H15 H16 CONECT C4 3 C5 C7 C3 CONECT C7 4 C4 H17 H18 H19 CONECT C3 3 C4 C2 H20 CONECT C2 3 C1 C3 O2 CONECT O2 1 C2 CONECT H1 1 O1 CONECT H2 1 C11 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 O4 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C3 END HET A9S 39 HETNAM A9S (2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex HETNAM 2 A9S -2-en-1-yl]-3-methylpenta-2,4-dienoic acid FORMUL A9S C15 H20 O4 RESIDUE A9T 61 CONECT C1 3 N1 C2 OAB CONECT N1 3 C1 H11N H12N CONECT O1 2 C12 CAS CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT N3 2 C4 C5 CONECT C4 3 C3 N3 C6 CONECT N4 3 C5 C6 H4 CONECT C5 3 N3 N4 C9 CONECT C6 3 C4 N4 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 H8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C20 4 C19 NBG H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 CAS H18 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 NBG H161 H162 CONECT NBG 3 C20 C16 C21 CONECT CAS 4 O1 C18 HAS1 HAS2 CONECT OAB 1 C1 CONECT C22 3 C23 C21 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 CL1 CONECT C26 3 C25 C27 H26 CONECT CL1 1 C25 CONECT C21 4 NBG C22 H21 H22 CONECT C27 3 C22 C26 H27 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H27 1 C27 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H3 1 C3 CONECT H8 1 C8 CONECT H4 1 N4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET A9T 61 HETNAM A9T 2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL) HETNAM 2 A9T -1H-BENZIMIDAZOLE-5-CARBOXAMIDE FORMUL A9T C27 H27 Cl1 N4 O2 RESIDUE A9U 61 CONECT C1 3 N1 C2 OAB CONECT N1 3 C1 H11N H12N CONECT O1 2 C12 CAS CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT N3 3 C4 C5 HA CONECT C4 3 C3 N3 C6 CONECT N4 2 C5 C6 CONECT C5 3 N3 N4 C9 CONECT C6 3 C4 N4 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 H8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C20 4 C19 NBH H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 CAS H18 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 NBH H161 H162 CONECT NBH 3 C20 C16 C21 CONECT CAS 4 O1 C18 HAS1 HAS2 CONECT OAB 1 C1 CONECT C22 3 C23 C21 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C21 4 NBH C22 H21 H22 CONECT C27 3 C22 C26 H27 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H27 1 C27 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H3 1 C3 CONECT H8 1 C8 CONECT HA 1 N3 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET A9U 61 HETNAM A9U 2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIM HETNAM 2 A9U IDAZOLE-6-CARBOXAMIDE FORMUL A9U C27 H28 N4 O2 RESIDUE A9Z 48 CONECT OP1 1 P CONECT P 4 OP1 OP2 O5' OP3 CONECT OP2 2 P H1 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H2 H3 CONECT C4' 4 C5' C3' O4' H4 CONECT C3' 4 C4' O3' C2' H5 CONECT O3' 2 C3' H6 CONECT C2' 4 C3' N1T C1' H7 CONECT N1T 3 C2' C5T N2T CONECT C5T 3 N1T C4T H8 CONECT C4T 3 C5T C6T N3T CONECT C6T 4 C4T C7T H9 H10 CONECT C7T 4 C6T H11 H12 H13 CONECT N3T 2 C4T N2T CONECT N2T 2 N1T N3T CONECT C1' 4 C2' O4' N9 H14 CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H15 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H16 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H17 H18 CONECT OP3 2 P H19 CONECT H1 1 OP2 CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C3' CONECT H6 1 O3' CONECT H7 1 C2' CONECT H8 1 C5T CONECT H9 1 C6T CONECT H10 1 C6T CONECT H11 1 C7T CONECT H12 1 C7T CONECT H13 1 C7T CONECT H14 1 C1' CONECT H15 1 C8 CONECT H16 1 C2 CONECT H17 1 N6 CONECT H18 1 N6 CONECT H19 1 OP3 END HET A9Z 48 HETNAM A9Z 2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5' HETNAM 2 A9Z -(dihydrogen phosphate) FORMUL A9Z C14 H19 N8 O6 P1 RESIDUE AA 26 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C14 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 3 C12 C13 N9 CONECT N10 3 C11 C14 H10 CONECT C11 3 C5 N10 C12 CONECT C12 3 C8 C9 C11 CONECT C13 3 C1 C9 C14 CONECT C14 3 C4 N10 C13 CONECT N9 3 C9 H91 H92 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H91 1 N9 CONECT H92 1 N9 END HET AA 26 HETNAM AA 9-AMINOACRIDINE FORMUL AA C13 H11 N2 1+ RESIDUE AA0 73 CONECT C3 3 C4 C35 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C33 CONECT N6 2 C5 C20 CONECT C9 3 N10 C33 O39 CONECT N10 3 C9 C11 C20 CONECT C11 3 N10 C12 C31 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C29 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 N23 CONECT C22 3 C17 C21 H22 CONECT N23 3 C21 C28 C24 CONECT C28 4 N23 C27 H281 H282 CONECT C27 4 C28 O26 H271 H272 CONECT O26 2 C27 C25 CONECT C25 4 O26 C24 H251 H252 CONECT C24 4 N23 C25 H241 H242 CONECT C29 3 C13 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C11 C30 C32 CONECT C20 3 N6 N10 H20 CONECT C32 4 C31 H321 H322 H323 CONECT C33 3 C5 C9 C34 CONECT C34 3 C33 C35 H34 CONECT C35 3 C3 C34 N31 CONECT C41 4 C40 N31 H411 H412 CONECT C40 4 C41 N39 H401 H402 CONECT N31 3 C35 C41 C37 CONECT N39 3 C40 C38 C43 CONECT C38 4 N39 C37 H381 H382 CONECT O39 1 C9 CONECT C37 4 N31 C38 H371 H372 CONECT C43 4 N39 H431 H432 H433 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H29 1 C29 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H34 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 END HET AA0 73 HETNAM AA0 N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylide HETNAM 2 AA0 ne-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4- HETNAM 3 AA0 carboxamide FORMUL AA0 C30 H33 N7 O3 RESIDUE AA1 29 CONECT N3 3 N6 H3N1 H3N2 CONECT C4 3 O5 N6 C11 CONECT O5 1 C4 CONECT N6 3 N3 C4 C7 CONECT C7 4 N6 C8 H7C1 H7C2 CONECT C8 3 C7 O9 O10 CONECT O9 1 C8 CONECT O10 2 C8 H10 CONECT C11 4 C4 C12 H111 H112 CONECT C12 4 C11 C15 H121 H122 CONECT C15 3 C12 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H10 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET AA1 29 HETNAM AA1 [1-(4-ETHOXY-4-OXOBUTANOYL)HYDRAZINO]ACETIC ACID FORMUL AA1 C8 H14 N2 O5 RESIDUE AA2 62 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N19 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 CL20 CONECT C6 3 N1 C5 H6 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C21 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C14 C18 N19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C25 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N19 3 C2 C13 H19 CONECT CL20 1 C5 CONECT C21 4 C10 C22 C23 N24 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT N24 3 C21 H241 H242 CONECT C25 4 C16 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 C32 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H311 H312 CONECT C32 4 N27 C31 H321 H322 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 N19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 END HET AA2 62 HETSYN AA2 4-[4-(1-AMINO-1-METHYLETHYL)PHENYL]-5-CHLORO-N-[4-(2-MO HETSYN 2 AA2 RPHOLIN-4-YLETHYL)PHENYL]PYRIMIDIN-2-AMINE HETNAM AA2 4-ARYL-2-PHENYLAMINO PYRIMIDINE FORMUL AA2 C25 H30 Cl1 N5 O1 RESIDUE AA3 16 CONECT N 3 CA H HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB HG1 HG2 HG3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET AA3 16 HETNAM AA3 2-AMINOBUTYRIC ACID FORMUL AA3 C4 H9 N1 O2 RESIDUE AA4 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG OE HD2 HD3 CONECT OE 2 CD HE CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 OE CONECT HXT 1 OXT END HET AA4 20 HETNAM AA4 2-AMINO-5-HYDROXYPENTANOIC ACID FORMUL AA4 C5 H11 N1 O3 RESIDUE AA5 43 CONECT N 2 CA C4A CONECT CA 4 N C CB HA CONECT C 3 CA O1 O2 CONECT O1 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT O2 2 C HO2 CONECT C2 3 C2A C3 N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 N C4 H4A CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT C6 3 C5 N1 H6 CONECT N1 2 C2 C6 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3 2 C3 HO3 CONECT O3P 2 P H3P CONECT O4P 2 C5A P CONECT P 4 O1P O2P O3P O4P CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO2 1 O2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4A 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2P 1 O2P CONECT HO3 1 O3 CONECT H3P 1 O3P END HET AA5 43 HETNAM AA5 N-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)OXY] HETNAM 2 AA5 METHYL}PYRIDIN-4-YL)METHYLENE]METHIONINE FORMUL AA5 C13 H19 N2 O7 P1 S1 RESIDUE AA6 34 CONECT N 3 CA CN HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 NE CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 OZ CONECT CZ1 3 CE1 CE2 OH1 CONECT OZ 2 CE2 HOZ CONECT OH1 2 CZ1 HO1 CONECT NE 3 CD1 CZ2 HNE CONECT CZ2 4 NE OH2 HZ1 HZ2 CONECT OH2 2 CZ2 HO2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HOZ 1 OZ CONECT HO1 1 OH1 CONECT HNE 1 NE CONECT HZ1 1 CZ2 CONECT HZ2 1 CZ2 CONECT HO2 1 OH2 CONECT HXT 1 OXT END HET AA6 34 HETNAM AA6 3-[4,5-DIHYDROXY-2-2-(2-HYDROXYETHYLAMINO)-PHENYL]-2-ME HETNAM 2 AA6 THYLAMINO-PROPIONIC ACID FORMUL AA6 C11 H16 N2 O5 RESIDUE AA7 77 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 C10 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT N7 2 C1 C8 CONECT C8 3 N7 C9 C17 CONECT C9 3 C8 C10 C14 CONECT C10 3 C2 C9 N11 CONECT N11 3 C10 C25 H11 CONECT C14 3 C9 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C8 C16 H17 CONECT C19 4 C20 N36 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 N11 C24 H251 H252 CONECT C26 3 C27 C31 N32 CONECT C27 3 C26 C28 C35 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C26 C30 H311 H312 CONECT N32 2 C26 C33 CONECT C33 3 N32 C34 C42 CONECT C34 3 C33 C35 C39 CONECT C35 3 C27 C34 N36 CONECT N36 3 C19 C35 H36 CONECT C39 3 C34 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C33 C41 H42 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H11 1 N11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H36 1 N36 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 END HET AA7 77 HETNAM AA7 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-DIAMI HETNAM 2 AA7 NE FORMUL AA7 C33 H40 N4 RESIDUE AA8 86 CONECT O6 1 C24 CONECT C24 3 O6 O5 C23 CONECT O5 2 C24 H1 CONECT C23 3 C24 C22 H2 CONECT C22 3 C23 C31 C21 CONECT C31 4 C22 H3 H4 H5 CONECT C21 4 C22 C20 H6 H7 CONECT C20 4 C21 C30 C19 H8 CONECT C30 4 C20 H9 H10 H11 CONECT C19 4 C20 O4 C18 H12 CONECT O4 2 C19 H13 CONECT C18 4 C19 C29 C17 H14 CONECT C29 4 C18 H15 H16 H17 CONECT C17 3 C18 O3 C16 CONECT O3 1 C17 CONECT C16 4 C17 C28 C15 H18 CONECT C28 4 C16 H19 H20 H21 CONECT C15 3 C16 C14 H22 CONECT C14 3 C15 C27 C13 CONECT C27 4 C14 H23 H24 H25 CONECT C13 3 C14 C12 H26 CONECT C12 3 C13 C11 H27 CONECT C11 4 C12 C10 H28 H29 CONECT C10 4 C11 C26 C9 H30 CONECT C26 4 C10 H31 H32 H33 CONECT C9 3 C10 C8 H34 CONECT C8 3 C9 C25 C7 CONECT C25 4 C8 H36 H37 H38 CONECT C7 3 C8 C6 H39 CONECT C6 3 C7 C5 H40 CONECT C5 4 C6 O2 C4 H42 CONECT O2 2 C5 H43 CONECT C4 4 C5 C3 H44 H45 CONECT C3 4 C4 C2 H46 H35 CONECT C2 4 C3 C1 H47 H41 CONECT C1 3 C2 O1 O1' CONECT O1 1 C1 CONECT O1' 2 C1 H48 CONECT H1 1 O5 CONECT H2 1 C23 CONECT H3 1 C31 CONECT H4 1 C31 CONECT H5 1 C31 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C20 CONECT H9 1 C30 CONECT H10 1 C30 CONECT H11 1 C30 CONECT H12 1 C19 CONECT H13 1 O4 CONECT H14 1 C18 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C16 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C15 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H26 1 C13 CONECT H27 1 C12 CONECT H28 1 C11 CONECT H29 1 C11 CONECT H30 1 C10 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C9 CONECT H36 1 C25 CONECT H37 1 C25 CONECT H38 1 C25 CONECT H39 1 C7 CONECT H40 1 C6 CONECT H42 1 C5 CONECT H43 1 O2 CONECT H44 1 C4 CONECT H45 1 C4 CONECT H46 1 C3 CONECT H47 1 C2 CONECT H48 1 O1' CONECT H35 1 C3 CONECT H41 1 C2 END HET AA8 86 HETNAM AA8 Anguinomycin A, bound form FORMUL AA8 C31 H48 O7 RESIDUE AA9 93 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N3 H21C H22C CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N36 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 3 C4 C8 H9 CONECT C10 3 C8 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 C13 O22 C23 H21 CONECT O22 2 C21 H22 CONECT C23 4 C21 N24 H231 H232 CONECT N24 3 C23 C25 H24 CONECT C25 4 N24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 3 C25 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H29 CONECT C30 4 N29 C31 C35 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C30 C34 H351 H352 CONECT N36 3 C6 C37 S43 CONECT C37 3 N36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT S43 4 N36 C44 O45 O46 CONECT C44 4 S43 H441 H442 H443 CONECT O45 1 S43 CONECT O46 1 S43 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 O22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 N24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H38 1 C38 CONECT H42 1 C42 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET AA9 93 HETNAM AA9 N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXO HETNAM 2 AA9 ETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYL HETNAM 3 AA9 AMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE FORMUL AA9 C35 H47 N5 O5 S1 RESIDUE AAA 39 CONECT C1 3 C1A C2 C6 CONECT C1A 3 C1 C1B O1B CONECT C1B 4 C1A H1B1 H1B2 H1B3 CONECT O1B 1 C1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C8A C9 H8 CONECT C8A 3 C8 N8B O8B CONECT N8B 3 C8A HN81 HN82 CONECT O8B 1 C8A CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 BR1 C11 CONECT BR1 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 BR2 CONECT BR2 1 C14 CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT HN81 1 N8B CONECT HN82 1 N8B CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET AAA 39 HETNAM AAA (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE FORMUL AAA C17 H16 Br2 N2 O2 RESIDUE AAB 24 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' O1' C2' H1' CONECT O1' 2 C1' HO1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HO1' 1 O1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET AAB 24 HETSYN AAB ABASIC DEOXYRIBOSE HETNAM AAB 2'-DEOXY-RIBOFURANOSE-5'-MONOPHOSPHATE FORMUL AAB C5 H11 O7 P1 RESIDUE AAC 15 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 N1 HC21 HC22 CONECT C3 3 C4 N1 O3 CONECT C4 4 C3 HC41 HC42 HC43 CONECT N1 3 C2 C3 HN1 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O3 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HN1 1 N1 CONECT HO1 1 O1 END HET AAC 15 HETNAM AAC ACETYLAMINO-ACETIC ACID FORMUL AAC C4 H7 N1 O3 RESIDUE AAD 45 CONECT C4' 4 O4' C3' C5' HC4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HC3 CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' O2' C1' HC2 CONECT O2' 2 C2' HO2 CONECT C1' 4 O4' C2' N9 HC1 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC2A CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N2 3 O2 HN21 HN22 CONECT O2 2 N2 CB CONECT CB 4 O2 CG HCB1 HCB2 CONECT CG 4 CB SD HCG1 HCG2 CONECT SD 3 CG CE C5' CONECT CE 4 SD HCE1 HCE2 HCE3 CONECT C5' 4 C4' SD HC51 HC52 CONECT HC4 1 C4' CONECT HC3 1 C3' CONECT HO3 1 O3' CONECT HC2 1 C2' CONECT HO2 1 O2' CONECT HC1 1 C1' CONECT HC8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC2A 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HCE3 1 CE CONECT HC51 1 C5' CONECT HC52 1 C5' END HET AAD 45 HETSYN AAD 5'-[[2-(AMINOOXY)ETHYL]METHYLSULFONIO]-5'-DEOXY-ADENOSI HETSYN 2 AAD NE; [2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-YL)(METHYL HETSYN 3 AAD )SULFONIUM HETNAM AAD (2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROX HETNAM 2 AAD Y-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM FORMUL AAD C13 H21 N6 O4 S1 1+ RESIDUE AAE 13 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 H41 H42 CONECT C5 3 C4 O8 C9 CONECT O8 1 C5 CONECT C9 4 C5 H91 H92 H93 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AAE 13 HETNAM AAE ACETOACETIC ACID FORMUL AAE C4 H6 O3 RESIDUE AAF 58 CONECT C1 3 C2 O3 N8 CONECT C2 4 C1 C4 N7 H2 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C9 N7 H6 CONECT C9 4 C6 N15 H91 H92 CONECT O3 1 C1 CONECT N7 3 C2 C6 HN7 CONECT N8 3 C1 C10 C13 CONECT C10 4 N8 C11 C14 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 N8 C12 H131 H132 CONECT C14 4 C10 N18 H141 H142 CONECT N15 3 C9 C16 HN15 CONECT C16 3 N15 O17 N19 CONECT O17 1 C16 CONECT N18 3 C14 H181 H182 CONECT N19 3 C16 C20 HN19 CONECT C20 3 N19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C23 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 C29 CONECT C29 4 O28 H291 H292 H293 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN15 1 N15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT HN19 1 N19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET AAF 58 HETNAM AAF METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDI HETNAM 2 AAF N-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]A HETNAM 3 AAF MINO}BENZOATE FORMUL AAF C20 H29 N5 O4 RESIDUE AAG 31 CONECT N1 3 C1 C8 HN1 CONECT C1 4 N1 C2 C3 HC1 CONECT C2 4 C1 C4 HC21 HC22 CONECT C4 4 C2 C5 HC41 HC42 CONECT C5 4 C4 N2 HC51 HC52 CONECT N2 3 C5 C6 HN2 CONECT C6 3 N2 N3 N4 CONECT N3 3 C6 HN31 HN32 CONECT N4 2 C6 HN4 CONECT C3 3 C1 O1 O2 CONECT O1 1 C3 CONECT O2 2 C3 HO2 CONECT C8 3 N1 C9 O4 CONECT C9 4 C8 HC91 HC92 HC93 CONECT O4 1 C8 CONECT HN1 1 N1 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT HO2 1 O2 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 END HET AAG 31 HETNAM AAG N-ALPHA-L-ACETYL-ARGININE FORMUL AAG C8 H16 N4 O3 RESIDUE AAH 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 O8 O9 CONECT O8 1 N7 CONECT O9 1 N7 CONECT C10 4 C3 N11 H101 H102 CONECT N11 3 C10 C12 C17 CONECT C12 4 N11 P13 H121 H122 CONECT P13 4 C12 O14 O15 O16 CONECT O14 1 P13 CONECT O15 2 P13 HO5 CONECT O16 2 P13 HO6 CONECT C17 4 N11 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 HO2 CONECT O23 1 C21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO5 1 O15 CONECT HO6 1 O16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO2 1 O22 END HET AAH 42 HETNAM AAH 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPH HETNAM 2 AAH ONIC ACID FORMUL AAH C13 H19 N2 O7 P1 RESIDUE AAI 43 CONECT C1 3 N2 N5 C13 CONECT N2 3 C1 C3 H2 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 N5 C9 CONECT N5 2 C1 C4 CONECT C6 3 C3 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C6 N11 O12 CONECT N11 3 C10 H111 H112 CONECT O12 1 C10 CONECT C13 4 C1 C14 C18 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 C15 C17 C19 CONECT C17 4 N16 C18 H171 H172 CONECT C18 4 C13 C17 H181 H182 CONECT C19 4 N16 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT H2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET AAI 43 HETSYN AAI 2-(1-Propyl-piperidin-4-yl)-1H-benzoimidazole-4-carboxy HETSYN 2 AAI lic acid amide HETNAM AAI trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpipe HETNAM 2 AAI ridinium FORMUL AAI C16 H22 N4 O1 RESIDUE AAL 21 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O3 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 C6 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET AAL 21 HETNAM AAL 3,6-ANHYDRO-L-GALACTOSE FORMUL AAL C6 H10 O5 RESIDUE AAM 37 CONECT C8A 3 N9A N7A H8A CONECT N9A 2 C8A C4A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A N7A C6A CONECT N7A 3 C8A C5A C1' CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A HN61 HN62 CONECT P 4 O1P O2P O3P O6' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O6' 2 P C5' CONECT C5' 4 O6' C4' H5'1 H5'2 CONECT C4' 4 C5' O5' C3' H4' CONECT O5' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N7A O5' C2' H1' CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET AAM 37 HETNAM AAM ALPHA-ADENOSINE MONOPHOSPHATE FORMUL AAM C10 H14 N5 O7 P1 RESIDUE AAN 20 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N4' C5' CONECT N4' 3 C4' O3' O4' CONECT O3' 1 N4' CONECT O4' 1 N4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO2 1 O2 END HET AAN 20 HETNAM AAN 2-(4-NITROPHENYL)ACETIC ACID FORMUL AAN C8 H7 N1 O4 RESIDUE AAO 129 CONECT C1A 4 C2A O5A O4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A H11 CONECT O3A 2 C3A H10 CONECT O4A 2 C4A H9 CONECT O5A 2 C1A C5A CONECT O6A 2 C6A H6A CONECT C1B 4 C2B O5B O4H H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B H13 CONECT O3B 2 C3B H12 CONECT O4B 2 C1A C4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT C1C 4 C2C O5C O4G H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C N4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C H6C1 H6C2 H6C3 CONECT O2C 2 C2C H6 CONECT O3C 2 C3C H7 CONECT O5C 2 C1C C5C CONECT N4C 3 C4C C1H H8 CONECT C1H 4 N4C C2H C6H H1H CONECT C2H 4 C1H C3H O2H H2H CONECT C3H 4 C2H C4H O3H H3H CONECT C4H 4 C3H C5H O4H H4H CONECT C5H 3 C4H C6H C7H CONECT C6H 3 C1H C5H H6H CONECT C7H 4 C5H O7H H7H1 H7H2 CONECT O2H 2 C2H H15 CONECT O3H 2 C3H H14 CONECT O4H 2 C1B C4H CONECT O7H 2 C7H H7H CONECT C1G 4 C2G O1G O5G H1G CONECT C2G 4 C1G C3G O2G H2G CONECT C3G 4 C2G C4G O3G H3G CONECT C4G 4 C3G C5G O4G H4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G O6G H6G1 H6G2 CONECT O1G 2 C1G C4T CONECT O2G 2 C2G H2 CONECT O3G 2 C3G H1 CONECT O4G 2 C1C C4G CONECT O5G 2 C1G C5G CONECT O6G 2 C6G H6G CONECT C1T 4 C2T O1T O5T H1T CONECT C2T 4 C1T C3T O2T H2T CONECT C3T 4 C2T C4T O3T H3T CONECT C4T 4 O1G C3T C5T H4T CONECT C5T 4 C4T C6T O5T H5T CONECT C6T 4 C5T O6T H6T1 H6T2 CONECT O1T 2 C1T H5 CONECT O2T 2 C2T H4 CONECT O3T 2 C3T H3 CONECT O5T 2 C1T C5T CONECT O6T 2 C6T H6T CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H11 1 O2A CONECT H10 1 O3A CONECT H9 1 O4A CONECT H6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H13 1 O2B CONECT H12 1 O3B CONECT H6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6C3 1 C6C CONECT H6 1 O2C CONECT H7 1 O3C CONECT H8 1 N4C CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT H4H 1 C4H CONECT H6H 1 C6H CONECT H7H1 1 C7H CONECT H7H2 1 C7H CONECT H15 1 O2H CONECT H14 1 O3H CONECT H7H 1 O7H CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT H3G 1 C3G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H2 1 O2G CONECT H1 1 O3G CONECT H6G 1 O6G CONECT H1T 1 C1T CONECT H2T 1 C2T CONECT H3T 1 C3T CONECT H4T 1 C4T CONECT H5T 1 C5T CONECT H6T1 1 C6T CONECT H6T2 1 C6T CONECT H5 1 O1T CONECT H4 1 O2T CONECT H3 1 O3T CONECT H6T 1 O6T END HET AAO 129 HETSYN AAO 4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY] HETSYN 2 AAO -5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMIN HETSYN 3 AAO O}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE HETNAM AAO ACARBOSE DERIVED HEXASACCHARIDE FORMUL AAO C37 H63 N1 O28 RESIDUE AAP 39 CONECT C 3 CA O N CONECT CA 4 C C1 N' HA CONECT O 1 C CONECT N 3 C HN1 HN2 CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL6 CONECT CL2 1 C2 CONECT CL6 1 C6 CONECT N' 3 CA C1' HN' CONECT C1' 3 N' C2' C6' CONECT C2' 3 C1' C3' C' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' CM5 CONECT C6' 3 C1' C5' H6' CONECT C' 3 C2' O' CM' CONECT O' 1 C' CONECT CM' 4 C' HM'1 HM'2 HM'3 CONECT CM5 4 C5' HM51 HM52 HM53 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN' 1 N' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 END HET AAP 39 HETNAM AAP ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANIL HETNAM 2 AAP INO)ACETAMIDE FORMUL AAP C17 H16 Cl2 N2 O2 RESIDUE AAQ 48 CONECT N1 3 C3 C17 HN1 CONECT C3 3 N1 C2 C16 CONECT C2 3 C3 C4 H2 CONECT C4 3 C2 C5 C19 CONECT C5 3 C4 C6 N5 CONECT C6 3 C5 C7 C16 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N2 H8 H8A CONECT N2 3 C8 C9 HN2 CONECT C9 4 N2 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C3 C6 N3 CONECT N3 2 C16 C17 CONECT C17 3 N1 N3 N4 CONECT N4 3 C17 C1 HN4 CONECT C1 4 N4 H1 H1A H1B CONECT N5 2 C5 C18 CONECT C18 3 N5 N6 N7 CONECT N6 3 C18 HN6 HN6A CONECT N7 3 C18 C19 HN7 CONECT C19 3 C4 N7 O1 CONECT O1 1 C19 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN7 1 N7 END HET AAQ 48 HETNAM AAQ 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-di HETNAM 2 AAQ hydro-8H-imidazo[4,5-g]quinazolin-8-one FORMUL AAQ C19 H21 N7 O1 RESIDUE AAR 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C HNT1 HNT2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HNT1 1 NT CONECT HNT2 1 NT END HET AAR 28 HETNAM AAR ARGININEAMIDE FORMUL AAR C6 H16 N5 O1 1+ RESIDUE AAS 26 CONECT C1 3 C2 C6 S1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 HG CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 O3 O4 CONECT C8 4 C7 H81 H82 H83 CONECT HG 2 C3 O3 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 C7 HG CONECT O4 1 C7 CONECT N1 3 S1 HN11 HN12 CONECT N2 3 C4 HN21 HN22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AAS 26 HETNAM AAS 3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE FORMUL AAS C8 H10 Hg1 N2 O4 S1 RESIDUE AAT 58 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HCA1 HCA2 CONECT CB 3 CA CG HCB CONECT CG 3 CB SD C11 CONECT SD 2 CG C5' CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3'C CONECT O3' 2 C3' H3'O CONECT C2' 4 C3' O2' C1' H2'C CONECT O2' 2 C2' H2'O CONECT C1' 4 O4' C2' N9 H1'C CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C11 4 CG C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 C15 H161 H162 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HCB 1 CB CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H3'C 1 C3' CONECT H3'O 1 O3' CONECT H2'C 1 C2' CONECT H2'O 1 O2' CONECT H1'C 1 C1' CONECT HC8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC2 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 N16 CONECT H162 1 N16 END HET AAT 58 HETNAM AAT S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE FORMUL AAT C18 H29 N7 O3 S1 RESIDUE AAU 86 CONECT C1 4 O2 H11A H12A H13A CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C46 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C44 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 C31 CONECT C8 4 N7 C9 C16 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C8 O17 C18 H16 CONECT O17 2 C16 H17 CONECT C18 4 C16 N19 H181 H182 CONECT N19 3 C18 N20 C33 CONECT N20 3 N19 C21 C31 CONECT C21 4 N20 C22 H211 H212 CONECT C22 3 C21 C23 C30 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 O26 C27 CONECT O26 2 C25 H26 CONECT C27 3 C25 O28 C30 CONECT O28 2 C27 C29 CONECT C29 4 O28 H291 H292 H293 CONECT C30 3 C22 C27 H30 CONECT C31 3 N7 N20 O32 CONECT O32 1 C31 CONECT C33 3 N19 O34 C35 CONECT O34 1 C33 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 C43 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 O41 C42 CONECT O41 2 C40 H41 CONECT C42 3 C40 C43 H42 CONECT C43 3 C37 C42 H43 CONECT C44 3 C5 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C3 C45 O47 CONECT O47 2 C46 H47 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 O26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 O41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H47 1 O47 END HET AAU 86 HETNAM AAU (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYB HETNAM 2 AAU ENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN HETNAM 3 AAU -3-ONE FORMUL AAU C36 H39 N3 O8 RESIDUE AAV 57 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 C8 CONECT C6 4 N5 C7 H6 H6A CONECT C7 4 N2 C6 H7 H7A CONECT C8 3 N5 C9 C31 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N12 C32 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 H13 CONECT N14 3 C13 C15 C30 CONECT C15 3 N14 C16 C28 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C19 C26 CONECT N18 3 C19 C25 H18 CONECT C19 3 C17 N18 O20 CONECT O20 1 C19 CONECT C22 3 C23 C25 H22 CONECT C23 3 C22 O24 H23 CONECT O24 2 C23 N29 CONECT C25 3 N18 C22 N29 CONECT C26 3 C17 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C15 C27 C29 CONECT C29 4 C28 H281 H282 H283 CONECT N29 2 O24 C25 CONECT C30 3 N14 O31 C32 CONECT C31 3 C8 C32 H31 CONECT O31 1 C30 CONECT C32 3 C11 C30 C31 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C29 CONECT H282 1 C29 CONECT H283 1 C29 CONECT H31 1 C31 CONECT H18 1 N18 END HET AAV 57 HETNAM AAV N-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)- HETNAM 2 AAV 4-oxo-quinazolin-3-yl]benzamide FORMUL AAV C24 H24 N6 O3 RESIDUE AAX 58 CONECT O29 1 S27 CONECT S27 4 O29 O28 N30 C6 CONECT O28 1 S27 CONECT N30 3 S27 C31 H30 CONECT C31 4 N30 C32 H311 H312 CONECT C32 4 C31 C34 C33 H32 CONECT C34 4 C32 C33 H341 H342 CONECT C33 4 C32 C34 H331 H332 CONECT C6 3 S27 C5 C7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 N9 CONECT C3 3 C4 C8 O2 CONECT O2 2 C3 C1 CONECT C1 4 O2 H11 H12A H13 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O14 N11 CONECT O14 2 C10 C13 CONECT C13 3 O14 C12 C15 CONECT C12 3 C13 N11 H12 CONECT N11 2 C10 C12 CONECT C15 3 C13 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 C21 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT C21 3 C19 C26 C22 CONECT C26 3 C21 N25 H26 CONECT N25 2 C26 C24 CONECT C24 3 N25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT H30 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 END HET AAX 58 HETNAM AAX N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDIN HETNAM 2 AAX YL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE FORMUL AAX C25 H24 N4 O4 S1 RESIDUE AAY 93 CONECT O52 1 C51 CONECT C51 3 O52 C53 O50 CONECT C53 4 C51 C62 C55 H53 CONECT C62 4 C53 H621 H622 H623 CONECT C55 4 C53 C58 H551 H552 CONECT C58 4 C55 H581 H582 H583 CONECT O50 2 C51 C26 CONECT C26 4 O50 C28 C24 H26 CONECT C28 4 C26 C31 H281 H282 CONECT C31 4 C28 C46 C33 H31 CONECT C46 4 C31 H461 H462 H463 CONECT C33 3 C31 C35 H33 CONECT C35 3 C33 C24 C36 CONECT C24 4 C26 C35 C22 H24 CONECT C36 3 C35 C38 H36 CONECT C38 3 C36 C40 H38 CONECT C40 4 C38 C42 C22 H40 CONECT C42 4 C40 H421 H422 H423 CONECT C22 4 C24 C40 C19 H22 CONECT C19 4 C22 C16 H191 H192 CONECT C16 4 C19 C2 H161 H162 CONECT C2 4 C16 N1 C4 H2 CONECT N1 3 C2 C12 C66 CONECT C12 3 N1 O13 C9 CONECT O13 1 C12 CONECT C9 4 C12 C7 H91 H92A CONECT C7 4 C9 O14 C4 H7 CONECT O14 2 C7 H14 CONECT C4 4 C2 C7 H41 H42 CONECT C66 4 N1 C69 H661 H662 CONECT C69 3 C66 C92 C70 CONECT C92 3 C69 C90 H92 CONECT C90 3 C92 C73 H90 CONECT C73 3 C90 C74 C72 CONECT C74 3 C73 C85 C75 CONECT C85 4 C74 O88 H851 H852 CONECT O88 2 C85 H88 CONECT C75 3 C74 O80 C76 CONECT O80 2 C75 C81 CONECT C81 4 O80 H811 H812 H813 CONECT C76 3 C75 C78 H76 CONECT C78 3 C76 C72 H78 CONECT C72 3 C73 C78 C70 CONECT C70 3 C69 C72 H70 CONECT H53 1 C53 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 C31 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H33 1 C33 CONECT H24 1 C24 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H22 1 C22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H2 1 C2 CONECT H91 1 C9 CONECT H92A 1 C9 CONECT H7 1 C7 CONECT H14 1 O14 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H92 1 C92 CONECT H90 1 C90 CONECT H851 1 C85 CONECT H852 1 C85 CONECT H88 1 O88 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H76 1 C76 CONECT H78 1 C78 CONECT H70 1 C70 END HET AAY 93 HETSYN AAY LFA703 HETNAM AAY 8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2- HETNAM 2 AAY NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHY HETNAM 3 AAY L-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOA HETNAM 4 AAY TE FORMUL AAY C37 H49 N1 O6 RESIDUE AAZ 52 CONECT O4 1 S3 CONECT S3 4 O4 O5 C2 C6 CONECT O5 1 S3 CONECT C2 4 S3 C1 H21A H22A CONECT C1 4 C2 H11 H12 H13A CONECT C6 3 S3 C7 C31 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O10 C12 CONECT O10 2 C9 C11 CONECT C11 4 O10 H111 H112 H113 CONECT C12 3 C9 C31 N13 CONECT C31 3 C6 C12 H31 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 N15 O18 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 O18 C19 CONECT O18 2 C14 C17 CONECT C19 3 C17 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H24 CONECT C25 3 C23 C26 N30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 H29 CONECT N30 2 C25 C29 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H31 1 C31 CONECT H13 1 N13 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET AAZ 52 HETNAM AAZ N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL HETNAM 2 AAZ )PHENYL]-1,3-OXAZOL-2-AMINE FORMUL AAZ C23 H21 N3 O4 S1 RESIDUE AB0 48 CONECT C22 4 O21 H221 H222 H223 CONECT O21 2 C22 C20 CONECT C20 4 O21 O17 H201 H202 CONECT O17 2 C20 C14 CONECT C14 4 O17 C15 C13 H14 CONECT C15 4 C14 C10 H151 H152 CONECT C10 4 C15 O11 C09 H10 CONECT O11 2 C10 C05 CONECT C05 4 O11 C06 C04 H05 CONECT C06 4 C05 C07 H061 H062 CONECT C07 3 C06 C01 H07 CONECT C01 3 C07 C02 H01 CONECT C02 4 C01 O03 H021 H022 CONECT O03 2 C02 C04 CONECT C04 4 C05 O03 C08 H04 CONECT C08 4 C04 O16 C09 H08 CONECT O16 2 C08 H16 CONECT C09 4 C10 C08 O12 H09 CONECT O12 2 C09 C13 CONECT C13 4 C14 O12 C18 H13 CONECT C18 4 C13 C19 H181 H182 CONECT C19 3 C18 O23 O24 CONECT O23 2 C19 H23 CONECT O24 1 C19 CONECT H23 1 O23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H13 1 C13 CONECT H09 1 C09 CONECT H08 1 C08 CONECT H16 1 O16 CONECT H04 1 C04 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H01 1 C01 CONECT H07 1 C07 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H05 1 C05 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET AB0 48 HETSYN AB0 CIGUATOXIN ABC RING FRAGMENT HETNAM AB0 3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(M HETNAM 2 AB0 ETHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID FORMUL AB0 C16 H24 O8 RESIDUE AB1 94 CONECT C1 4 N2 C37 H2 H3 CONECT C2 4 N1 C37 H4 H5 CONECT N1 3 C2 C3 C10 CONECT C3 3 N1 N2 O1 CONECT N2 3 C1 C3 H8 CONECT C4 3 C5 C9 C29 CONECT C5 3 C4 C6 H30 CONECT C6 3 C5 C7 H31 CONECT C7 3 C6 C8 H32 CONECT C8 3 C7 C9 H33 CONECT C9 3 C4 C8 H34 CONECT O1 1 C3 CONECT C10 4 N1 C11 C13 H9 CONECT C11 3 C10 N3 O2 CONECT N3 3 C11 C12 H15 CONECT C12 4 N3 C22 C23 H16 CONECT C13 4 C10 C14 C15 H10 CONECT C14 4 C13 H11 H12 H47 CONECT C15 4 C13 H13 H14 H48 CONECT O2 1 C11 CONECT C16 3 C17 C21 H20 CONECT C17 3 C16 C18 H21 CONECT C18 3 C17 C19 H22 CONECT C19 3 C18 C20 H23 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 H19 CONECT C22 4 C12 C20 H17 H18 CONECT C23 4 C12 C24 H24 H25 CONECT C24 4 C23 C25 O4 H26 CONECT C25 4 C24 N4 C29 H27 CONECT N4 3 C25 C26 H35 CONECT C26 3 N4 C27 O5 CONECT C27 4 C26 O3 H36 H37 CONECT O3 2 C27 C28 CONECT C28 3 O3 C30 C34 CONECT O4 2 C24 H1 CONECT C29 4 C4 C25 H28 H29 CONECT O5 1 C26 CONECT C30 3 C28 C31 C36 CONECT C31 3 C30 C32 H41 CONECT C32 3 C31 C33 H42 CONECT C33 3 C32 C34 H43 CONECT C34 3 C28 C33 C35 CONECT C35 4 C34 H44 H45 H46 CONECT C36 4 C30 H38 H39 H40 CONECT C37 4 C1 C2 H6 H7 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H8 1 N2 CONECT H30 1 C5 CONECT H31 1 C6 CONECT H32 1 C7 CONECT H33 1 C8 CONECT H34 1 C9 CONECT H9 1 C10 CONECT H15 1 N3 CONECT H16 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H47 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H48 1 C15 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H19 1 C21 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H35 1 N4 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H1 1 O4 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H41 1 C31 CONECT H42 1 C32 CONECT H43 1 C33 CONECT H44 1 C35 CONECT H45 1 C35 CONECT H46 1 C35 CONECT H38 1 C36 CONECT H39 1 C36 CONECT H40 1 C36 CONECT H6 1 C37 CONECT H7 1 C37 END HET AB1 94 HETSYN AB1 ABT-378, LOPINAVIR HETNAM AB1 N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3- HETNAM 2 AB1 HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-P HETNAM 3 AB1 YRIMIDIN-1-YL)-BUTYRAMIDE FORMUL AB1 C37 H48 N4 O5 RESIDUE AB2 88 CONECT C1 4 O1 H11 H12 H13A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S1 4 C5 O2 O3 N1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 S1 C8 C12 CONECT C8 4 N1 C9 H81 H82 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT C12 4 N1 C13 H121 H122 CONECT C13 4 C12 O4 C14 H13 CONECT O4 2 C13 HO4 CONECT C14 4 C13 C15 N2 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N2 3 C14 C22 N5 CONECT C22 3 N2 C23 H22 CONECT C23 3 C22 C24 N4 CONECT C24 4 C23 O5 H241 H242 CONECT O5 2 C24 C25 CONECT C25 3 O5 O6 N3 CONECT O6 1 C25 CONECT N3 3 C25 C26 HN3 CONECT C26 4 N3 C27 C34 H26 CONECT C27 4 C26 O7 C28 H27 CONECT O7 2 C27 HO7 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C26 C29 C33 CONECT N4 2 C23 N5 CONECT N5 2 N2 N4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT HO4 1 O4 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN3 1 N3 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO7 1 O7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET AB2 88 HETNAM AB2 [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPH HETNAM 2 AB2 ENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHY HETNAM 3 AB2 L (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE FORMUL AB2 C34 H41 N5 O7 S1 RESIDUE AB3 38 CONECT C20 4 C14 H201 H202 H203 CONECT C14 4 C20 C19 C21 N11 CONECT C19 4 C14 H191 H192 H193 CONECT C21 4 C14 H211 H212 H213 CONECT N11 3 C14 N15 C7 CONECT N15 2 N11 C13 CONECT C7 3 N11 N3 C4 CONECT N3 2 C7 C6 CONECT C6 3 N3 N5 H6 CONECT N5 2 C6 C2 CONECT C2 3 N5 N1 C4 CONECT N1 3 C2 HN11 HN12 CONECT C4 3 C7 C2 C13 CONECT C13 3 N15 C4 C18 CONECT C18 3 C13 C28 C27 CONECT C28 3 C18 C29 H28 CONECT C27 3 C18 C30 H27 CONECT C30 3 C27 C26 H30 CONECT C26 3 C30 C29 H26 CONECT C29 3 C28 C26 O33 CONECT O33 2 C29 H33 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H33 1 O33 END HET AB3 38 HETNAM AB3 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-Y HETNAM 2 AB3 L)PHENOL FORMUL AB3 C15 H17 N5 O1 RESIDUE AB4 45 CONECT CL22 1 C10 CONECT C10 3 CL22 C19 C2 CONECT C19 3 C10 C23 H19 CONECT C23 3 C19 C20 H23 CONECT C20 3 C23 CL24 C7 CONECT CL24 1 C20 CONECT C7 3 C20 C2 H7 CONECT C2 3 C10 C7 S1 CONECT S1 4 C2 O8 O9 N5 CONECT O8 1 S1 CONECT O9 1 S1 CONECT N5 3 S1 C14 H5 CONECT C14 3 N5 C12 C21 CONECT C12 3 C14 C3 H12 CONECT C21 3 C14 C18 H21 CONECT C18 3 C21 C11 H18 CONECT C11 3 C18 O25 C3 CONECT O25 2 C11 H25 CONECT C3 3 C12 C11 C4 CONECT C4 3 C3 C6 C13 CONECT C6 3 C4 C27 C15 CONECT C27 3 C6 C29 H27 CONECT C29 3 C27 C30 H29 CONECT C30 3 C29 C28 H30 CONECT C28 3 C30 C15 H28 CONECT C15 3 C6 C28 C17 CONECT C17 3 C15 C16 H17 CONECT C16 3 C17 C13 H16 CONECT C13 3 C4 C16 O26 CONECT O26 2 C13 H26 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H7 1 C7 CONECT H5 1 N5 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H25 1 O25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H26 1 O26 END HET AB4 45 HETNAM AB4 2,5-DICHLORO-N-[4-HYDROXY-3-(2-HYDROXY-1-NAPHTHYL)PHENY HETNAM 2 AB4 L]BENZENESULFONAMIDE FORMUL AB4 C22 H15 Cl2 N1 O4 S1 RESIDUE AB5 29 CONECT N 4 CA H0A H0B H0C CONECT CA 4 N C CB HA CONECT C 3 CA O OT CONECT O 2 C H4 CONECT OT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD B HE1 HE2 CONECT B 4 CE O2 O1 O3 CONECT O2 2 B H2 CONECT O1 2 B H1 CONECT O3 2 B H3 CONECT H0A 1 N CONECT H0B 1 N CONECT H0C 1 N CONECT HA 1 CA CONECT H4 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT H2 1 O2 CONECT H1 1 O1 CONECT H3 1 O3 END HET AB5 29 HETNAM AB5 2(S)-AMINO-6-BORONOHEXANOIC ACID FORMUL AB5 C6 H16 B1 N1 O5 RESIDUE AB6 80 CONECT C11 4 C21 O11 O51 H11 CONECT C12 4 C22 N12 C62 H12 CONECT C21 4 C11 C31 N21 H21 CONECT C22 4 C12 C32 H221 H222 CONECT C23 3 C24 N12 O36 CONECT C24 4 C23 C25 O28 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT C29 4 C30 O62 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT C31 4 C21 O31 C41 H3 CONECT C32 4 C22 N32 C42 H32 CONECT C33 4 C34 C35 H331 H332 CONECT C34 4 C33 N35 H341 H342 CONECT O11 2 C11 C42 CONECT N21 3 C21 H211 H212 CONECT O31 2 C31 H4 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H2 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 H61 CONECT N12 3 C12 C23 H5 CONECT N32 3 C32 H321 H322 CONECT C42 4 C32 O11 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 H1 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C29 C62 CONECT N31 3 C30 C35 H31 CONECT C35 4 C33 N31 H11A H12A CONECT N35 3 C34 H351 H352 CONECT O36 1 C23 CONECT N27 3 C26 H271 H272 CONECT O28 2 C24 H28 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H3 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H4 1 O31 CONECT H41 1 C41 CONECT H2 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H61 1 O61 CONECT H5 1 N12 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H1 1 O52 CONECT H62 1 C62 CONECT H31 1 N31 CONECT H11A 1 C35 CONECT H12A 1 C35 CONECT H351 1 N35 CONECT H352 1 N35 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H28 1 O28 END HET AB6 80 HETNAM AB6 (2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2- HETNAM 2 AB6 DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL) HETNAM 3 AB6 AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE FORMUL AB6 C21 H44 N6 O9 RESIDUE AB7 16 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB HGC1 HGC2 HGC3 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HGC3 1 CG CONECT HXT 1 OXT END HET AB7 16 HETNAM AB7 ALPHA-AMINOBUTYRIC ACID FORMUL AB7 C4 H9 N1 O2 RESIDUE AB8 91 CONECT C88 4 O87 H881 H882 H883 CONECT O87 2 C88 C79 CONECT C79 3 O87 C80 C77 CONECT C80 3 C79 O85 C81 CONECT O85 2 C80 H85 CONECT C81 3 C80 C83 H81 CONECT C83 3 C81 C76 H83 CONECT C77 3 C79 C76 H77 CONECT C76 3 C83 C77 C73 CONECT C73 4 C76 N1 H731 H732 CONECT N1 3 C73 C2 C10 CONECT C2 4 N1 C62 C4 H2 CONECT C62 4 C2 C65 H621 H622 CONECT C65 3 C62 N67 O66 CONECT N67 3 C65 C69 H67 CONECT C69 4 N67 H691 H692 H693 CONECT O66 1 C65 CONECT C4 4 C2 C7 H41 H42 CONECT C7 4 C4 O9 C12 H7 CONECT O9 2 C7 C10 CONECT C10 3 N1 O9 O11 CONECT O11 1 C10 CONECT C12 4 C7 C15 H121 H122 CONECT C15 4 C12 C18 H151 H152 CONECT C18 4 C15 C20 C36 H18 CONECT C20 4 C18 C31 C22 H20 CONECT C31 3 C20 C32 C29 CONECT C32 3 C31 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 4 C18 C34 C38 H36 CONECT C38 4 C36 H381 H382 H383 CONECT C29 3 C31 C27 H29 CONECT C27 4 C29 C42 C24 H27 CONECT C42 4 C27 H421 H422 H423 CONECT C24 4 C27 C22 H241 H242 CONECT C22 4 C20 C24 O46 H22 CONECT O46 2 C22 C47 CONECT C47 3 O46 O48 C49 CONECT O48 1 C47 CONECT C49 4 C47 C58 C51 H49 CONECT C58 4 C49 H581 H582 H583 CONECT C51 4 C49 C54 H511 H512 CONECT C54 4 C51 H541 H542 H543 CONECT H881 1 C88 CONECT H882 1 C88 CONECT H883 1 C88 CONECT H85 1 O85 CONECT H81 1 C81 CONECT H83 1 C83 CONECT H77 1 C77 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H2 1 C2 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H67 1 N67 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H693 1 C69 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H22 1 C22 CONECT H49 1 C49 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET AB8 91 HETSYN AB8 LFA878; (S)-2-METHYL-BUTYRIC ACID (1S,3R,7S,8S,8AR)-8-{ HETSYN 2 AB8 2-[(4R,6R)-3-(4-HYDROXY-3-METHOXY-BENZYL)-4-METHYLCARBA HETSYN 3 AB8 MOYLMETHYL-2-OXO-[1,3]OXAZINAN-6-YL]-ETHYL}-3,7-DIMETHY HETSYN 4 AB8 L-1,2,3,7,8,8A-HEXAHYDRO-NAPHTHALEN-1-YL ESTER HETNAM AB8 (1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL) HETNAM 2 AB8 -4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL HETNAM 3 AB8 }ETHYL)-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1 HETNAM 4 AB8 -YL (2R)-2-METHYLBUTANOATE FORMUL AB8 C34 H48 N2 O7 RESIDUE AB9 78 CONECT C11 4 C21 O11 O51 H11 CONECT C12 4 C22 N12 C62 H12 CONECT C21 4 C11 C31 N21 H21 CONECT C22 4 C12 C32 H221 H222 CONECT C23 3 C24 N12 O36 CONECT C24 4 C23 C25 O28 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT C29 4 C30 O62 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT C31 4 C21 O31 C41 H3 CONECT C32 4 C22 N32 C42 H32 CONECT C33 4 C35 N34 H331 H332 CONECT C35 4 C33 N31 H351 H352 CONECT O11 2 C11 C42 CONECT N21 3 C21 H211 H212 CONECT O31 2 C31 H4 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H2 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 N61 H611 H612 CONECT N61 3 C61 H11A H12A CONECT N12 3 C12 C23 H5 CONECT N32 3 C32 H321 H322 CONECT C42 4 C32 O11 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 H1 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C29 C62 CONECT N31 3 C30 C35 H31 CONECT N34 3 C33 H341 H342 CONECT O36 1 C23 CONECT N27 3 C26 H271 H272 CONECT O28 2 C24 H28 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H3 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H4 1 O31 CONECT H41 1 C41 CONECT H2 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H11A 1 N61 CONECT H12A 1 N61 CONECT H5 1 N12 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H1 1 O52 CONECT H62 1 C62 CONECT H31 1 N31 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H28 1 O28 END HET AB9 78 HETNAM AB9 (2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINO HETNAM 2 AB9 ETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D HETNAM 3 AB9 -GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTA HETNAM 4 AB9 NAMIDE FORMUL AB9 C20 H43 N7 O8 RESIDUE ABA 16 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB3 HB2 CONECT CG 4 CB HG1 HG3 HG2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB3 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG3 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT END HET ABA 16 HETNAM ABA ALPHA-AMINOBUTYRIC ACID FORMUL ABA C4 H9 N1 O2 RESIDUE ABB 57 CONECT N1 3 C54 C53 C1 CONECT C54 4 N1 C51 H541 H542 CONECT C53 4 N1 C52 CP HC53 CONECT C52 4 C53 C51 H521 H522 CONECT C51 4 C54 C52 O1 HC51 CONECT CP 3 C53 OP N CONECT OP 1 CP CONECT N 3 CP CA H CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT O 1 C CONECT N5 2 C5 C61 CONECT C5 3 N5 S5 C CONECT S5 2 C5 C62 CONECT C61 3 N5 C62 C66 CONECT C62 3 S5 C61 C63 CONECT C63 3 C62 C64 HC63 CONECT C64 3 C63 C65 HC64 CONECT C65 3 C64 C66 HC65 CONECT C66 3 C61 C65 HC66 CONECT O1 2 C51 HO1 CONECT C1 3 N1 C2 O2 CONECT C2 4 C1 HC21 HC22 HC23 CONECT O2 1 C1 CONECT C 3 CA O C5 CONECT H541 1 C54 CONECT H542 1 C54 CONECT HC53 1 C53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT HC51 1 C51 CONECT H 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HC63 1 C63 CONECT HC64 1 C64 CONECT HC65 1 C65 CONECT HC66 1 C66 CONECT HO1 1 O1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC23 1 C2 END HET ABB 57 HETNAM ABB (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1- HETNAM 2 ABB (2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDIN HETNAM 3 ABB ECARBOXAMIDE FORMUL ABB C20 H26 N6 O4 S1 RESIDUE ABC 127 CONECT C1G 4 C2G O5G O4H H1G CONECT C2G 4 C1G C3G O2G H2G CONECT C3G 4 C2G C4G O3G H3G CONECT C4G 4 C3G C5G O4G H4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G H6G1 H6G2 H6G3 CONECT O5G 2 C1G C5G CONECT O2G 2 C2G HO2G CONECT O3G 2 C3G HO3G CONECT O4G 2 C4G HO4G CONECT C1H 4 C2H O5H O4I H1H CONECT C2H 4 C1H C3H O2H H2H CONECT C3H 4 C2H C4H O3H H3H CONECT C4H 4 C3H C5H O4H H4H CONECT C5H 4 C4H C6H O5H H5H CONECT C6H 4 C5H O6H H6H1 H6H2 CONECT O5H 2 C1H C5H CONECT O2H 2 C2H HHO2 CONECT O3H 2 C3H HHO3 CONECT O4H 2 C1G C4H CONECT O6H 2 C6H HHO6 CONECT C1I 4 C2I C7I N1J H1I CONECT C2I 4 C1I C3I O2I H2I CONECT C3I 4 C2I C4I O3I H3I CONECT C4I 4 C3I C5I O4I H4I CONECT C5I 3 C4I C6I C7I CONECT C6I 4 C5I O6I H6I1 H6I2 CONECT C7I 3 C1I C5I H7I CONECT O2I 2 C2I HO2I CONECT O3I 2 C3I HO3I CONECT O4I 2 C1H C4I CONECT O6I 2 C6I HO6I CONECT C1J 4 C2J O5J O4K H1J CONECT C2J 4 C1J C3J O2J H2J CONECT C3J 4 C2J C4J O3J H3J CONECT C4J 4 C3J C5J N1J H4J CONECT C5J 4 C4J C6J O5J H5J CONECT C6J 4 C5J H6J1 H6J2 H6J3 CONECT O5J 2 C1J C5J CONECT O2J 2 C2J HO2J CONECT O3J 2 C3J HO3J CONECT N1J 3 C1I C4J HN1 CONECT C1K 4 C2K O5K O4L H1K CONECT C2K 4 C1K C3K O2K H2K CONECT C3K 4 C2K C4K O3K H3K CONECT C4K 4 C3K C5K O4K H4K CONECT C5K 4 C4K C6K O5K H5K CONECT C6K 4 C5K O6K H6K1 H6K2 CONECT O5K 2 C1K C5K CONECT O2K 2 C2K HO2K CONECT O3K 2 C3K HO3K CONECT O4K 2 C1J C4K CONECT O6K 2 C6K HO6K CONECT C1L 4 C2L O5L O1L H1L CONECT C2L 4 C1L C3L O2L H2L CONECT C3L 4 C2L C4L O3L H3L CONECT C4L 4 C3L C5L O4L H4L CONECT C5L 4 C4L C6L O5L H5L CONECT C6L 4 C5L H6L1 H6L2 H6L3 CONECT O5L 2 C1L C5L CONECT O2L 2 C2L HO2L CONECT O3L 2 C3L HO3L CONECT O4L 2 C1K C4L CONECT O1L 2 C1L HO1L CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT H3G 1 C3G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H6G3 1 C6G CONECT HO2G 1 O2G CONECT HO3G 1 O3G CONECT HO4G 1 O4G CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT H4H 1 C4H CONECT H5H 1 C5H CONECT H6H1 1 C6H CONECT H6H2 1 C6H CONECT HHO2 1 O2H CONECT HHO3 1 O3H CONECT HHO6 1 O6H CONECT H1I 1 C1I CONECT H2I 1 C2I CONECT H3I 1 C3I CONECT H4I 1 C4I CONECT H6I1 1 C6I CONECT H6I2 1 C6I CONECT H7I 1 C7I CONECT HO2I 1 O2I CONECT HO3I 1 O3I CONECT HO6I 1 O6I CONECT H1J 1 C1J CONECT H2J 1 C2J CONECT H3J 1 C3J CONECT H4J 1 C4J CONECT H5J 1 C5J CONECT H6J1 1 C6J CONECT H6J2 1 C6J CONECT H6J3 1 C6J CONECT HO2J 1 O2J CONECT HO3J 1 O3J CONECT HN1 1 N1J CONECT H1K 1 C1K CONECT H2K 1 C2K CONECT H3K 1 C3K CONECT H4K 1 C4K CONECT H5K 1 C5K CONECT H6K1 1 C6K CONECT H6K2 1 C6K CONECT HO2K 1 O2K CONECT HO3K 1 O3K CONECT HO6K 1 O6K CONECT H1L 1 C1L CONECT H2L 1 C2L CONECT H3L 1 C3L CONECT H4L 1 C4L CONECT H5L 1 C5L CONECT H6L1 1 C6L CONECT H6L2 1 C6L CONECT H6L3 1 C6L CONECT HO2L 1 O2L CONECT HO3L 1 O3L CONECT HO1L 1 O1L END HET ABC 127 HETNAM ABC MODIFIED ACARBOSE HEXASACCHARIDE FORMUL ABC C37 H63 N1 O26 RESIDUE ABD 129 CONECT C1L 4 O1L C2L O5L H1L CONECT O1L 2 C1L HO1L CONECT C2L 4 C1L O2L C3L H2L CONECT O2L 2 C2L HO2L CONECT C3L 4 C2L O3L C4L H3L CONECT O3L 2 C3L HO3L CONECT C4L 4 C3L C5L O4L H4L CONECT C5L 4 C4L O5L C6L H5L CONECT O5L 2 C1L C5L CONECT C6L 4 C5L O6L H6L1 H6L2 CONECT O6L 2 C6L HO6L CONECT O4L 2 C4L C1K CONECT C1K 4 O4L C2K O5K H1K CONECT C2K 4 C1K O2K C3K H2K CONECT O2K 2 C2K HO2K CONECT C3K 4 C2K O3K C4K H3K CONECT O3K 2 C3K HO3K CONECT C4K 4 C3K C5K O4K H4K CONECT C5K 4 C4K O5K C6K H5K CONECT O5K 2 C1K C5K CONECT C6K 4 C5K O6K H6K1 H6K2 CONECT O6K 2 C6K HO6K CONECT O4K 2 C4K C1J CONECT C1J 4 O4K C2J O5J H1J CONECT C2J 4 C1J O2J C3J H2J CONECT O2J 2 C2J HO2J CONECT C3J 4 C2J O3J C4J H3J CONECT O3J 2 C3J HO3J CONECT C4J 4 C3J C5J N1J H4J CONECT C5J 4 C4J O5J C6J H5J CONECT O5J 2 C1J C5J CONECT C6J 4 C5J H6J1 H6J2 H6J3 CONECT N1J 3 C4J C1I HN1J CONECT C1I 4 N1J C2I O5I H1I CONECT C2I 4 C1I O2I C3I H2I CONECT O2I 2 C2I HO2I CONECT C3I 4 C2I O3I C4I H3I CONECT O3I 2 C3I HO3I CONECT C4I 4 C3I C5I O4I H4I CONECT C5I 4 C4I O5I C6I H5I CONECT O5I 2 C1I C5I CONECT C6I 4 C5I O6I H6I1 H6I2 CONECT O6I 2 C6I HO6I CONECT O4I 2 C4I C1H CONECT C1H 4 O4I C2H O5H H1H CONECT C2H 4 C1H O2H C3H H2H CONECT O2H 2 C2H HO2H CONECT C3H 4 C2H O3H C4H H3H CONECT O3H 2 C3H HO3H CONECT C4H 4 C3H C5H O4H H4H CONECT C5H 4 C4H O5H C6H H5H CONECT O5H 2 C1H C5H CONECT C6H 4 C5H O6H H6H1 H6H2 CONECT O6H 2 C6H HO6H CONECT O4H 2 C4H C1G CONECT C1G 4 O4H C2G O5G H1G CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G HO2G CONECT C3G 4 C2G O3G C4G H3G CONECT O3G 2 C3G HO3G CONECT C4G 4 C3G O4G C5G H4G CONECT O4G 2 C4G HOG4 CONECT C5G 4 C4G O5G C6G H5G CONECT O5G 2 C1G C5G CONECT C6G 4 C5G O6G H6G1 H6G2 CONECT O6G 2 C6G HO6G CONECT H1L 1 C1L CONECT HO1L 1 O1L CONECT H2L 1 C2L CONECT HO2L 1 O2L CONECT H3L 1 C3L CONECT HO3L 1 O3L CONECT H4L 1 C4L CONECT H5L 1 C5L CONECT H6L1 1 C6L CONECT H6L2 1 C6L CONECT HO6L 1 O6L CONECT H1K 1 C1K CONECT H2K 1 C2K CONECT HO2K 1 O2K CONECT H3K 1 C3K CONECT HO3K 1 O3K CONECT H4K 1 C4K CONECT H5K 1 C5K CONECT H6K1 1 C6K CONECT H6K2 1 C6K CONECT HO6K 1 O6K CONECT H1J 1 C1J CONECT H2J 1 C2J CONECT HO2J 1 O2J CONECT H3J 1 C3J CONECT HO3J 1 O3J CONECT H4J 1 C4J CONECT H5J 1 C5J CONECT H6J1 1 C6J CONECT H6J2 1 C6J CONECT H6J3 1 C6J CONECT HN1J 1 N1J CONECT H1I 1 C1I CONECT H2I 1 C2I CONECT HO2I 1 O2I CONECT H3I 1 C3I CONECT HO3I 1 O3I CONECT H4I 1 C4I CONECT H5I 1 C5I CONECT H6I1 1 C6I CONECT H6I2 1 C6I CONECT HO6I 1 O6I CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT HO2H 1 O2H CONECT H3H 1 C3H CONECT HO3H 1 O3H CONECT H4H 1 C4H CONECT H5H 1 C5H CONECT H6H1 1 C6H CONECT H6H2 1 C6H CONECT HO6H 1 O6H CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT HO2G 1 O2G CONECT H3G 1 C3G CONECT HO3G 1 O3G CONECT H4G 1 C4G CONECT HOG4 1 O4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT HO6G 1 O6G END HET ABD 129 HETNAM ABD ACARBOSE DERIVED HEXASACCHARIDE FORMUL ABD C36 H63 N1 O29 RESIDUE ABE 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET ABE 22 HETNAM ABE ABEQUOSE FORMUL ABE C6 H12 O4 RESIDUE ABF 25 CONECT C1' 4 O1' C2' O1 H1' CONECT O1' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 O1' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P' CONECT P' 4 O5' O1X O2X O3X CONECT O1X 1 P' CONECT O2X 2 P' HO' CONECT O3X 2 P' HOA CONECT O1 2 C1' H1 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO' 1 O2X CONECT HOA 1 O3X CONECT H1 1 O1 END HET ABF 25 HETNAM ABF BETA-D-ARABINOFURANOSE-5'-PHOSPHATE FORMUL ABF C5 H11 O8 P1 RESIDUE ABG 49 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG H2G CONECT O3G 2 PG H3G CONECT C3B 4 PG PB H3B2 H3B1 CONECT PB 4 C3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H62 H61 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2O1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3O1 CONECT H2G 1 O2G CONECT H3G 1 O3G CONECT H3B2 1 C3B CONECT H3B1 1 C3B CONECT H2B 1 O2B CONECT H2A 1 O2A CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H62 1 N6 CONECT H61 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2O1 1 O2' CONECT H3' 1 C3' CONECT H3O1 1 O3' END HET ABG 49 HETNAM ABG ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE FORMUL ABG C11 H18 N5 O12 P3 RESIDUE ABH 28 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HCA CONECT C 3 CA O OT CONECT O 1 C CONECT OT 2 C HOT1 CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG CE HCD1 HCD2 CONECT CE 4 CD B HCE1 HCE2 CONECT B 4 CE O2 O1 O3 CONECT O2 2 B HO2 CONECT O1 2 B HO1 CONECT O3 2 B HO3 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA 1 CA CONECT HOT1 1 OT CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET ABH 28 HETNAM ABH 2(S)-AMINO-6-BORONOHEXANOIC ACID FORMUL ABH C6 H15 B1 N1 O5 1- RESIDUE ABI 21 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT C8 3 N3 N4 HC8 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HC8 1 C8 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN4 1 N4 END HET ABI 21 HETNAM ABI 5-AMIDINO-BENZIMIDAZOLE FORMUL ABI C8 H9 N4 1+ RESIDUE ABJ 35 CONECT C19 4 C14 H191 H192 H193 CONECT C14 4 C19 C20 N11 H14 CONECT C20 4 C14 H201 H202 H203 CONECT N11 3 C14 N15 C7 CONECT N15 2 N11 C13 CONECT C7 3 N11 N3 C4 CONECT N3 2 C7 C6 CONECT C6 3 N3 N5 H6 CONECT N5 2 C6 C2 CONECT C2 3 N5 N1 C4 CONECT N1 3 C2 H11N H12N CONECT C4 3 C7 C2 C13 CONECT C13 3 N15 C4 C18 CONECT C18 3 C13 C28 C27 CONECT C28 3 C18 C29 H28 CONECT C27 3 C18 C30 H27 CONECT C30 3 C27 C26 H30 CONECT C26 3 C30 C29 H26 CONECT C29 3 C28 C26 O33 CONECT O33 2 C29 H33 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H14 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H6 1 C6 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H33 1 O33 END HET ABJ 35 HETNAM ABJ 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDI HETNAM 2 ABJ N-3-YL]PHENOL FORMUL ABJ C14 H15 N5 O1 RESIDUE ABK 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C1 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB FG1 FG2 HG CONECT FG1 1 CG CONECT FG2 1 CG CONECT O12 1 C1 CONECT C2 3 O21 O22 C1 CONECT O21 2 C2 HO2 CONECT O22 1 C2 CONECT C1 3 CA O12 C2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HO2 1 O21 END HET ABK 18 HETNAM ABK 3-AMINO-5,5-DI-FLUORO-2-KETO-PENTAN-1-OIC ACID FORMUL ABK C5 H7 F2 N1 O3 RESIDUE ABL 44 CONECT C1 3 O1 C2 N5 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 C1A CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C1 C5 HN5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C1A 4 O4 C2A O5A H1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C4A HO4A CONECT C5A 4 C4A O5A C6A H5A CONECT O5A 2 C1A C5A CONECT C6A 4 C5A O6A H6AA H6AB CONECT O6A 2 C6A HO6A CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H5A 1 C5A CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HO6A 1 O6A END HET ABL 44 HETSYN ABL 5-amino-5-deoxy-cellobiono-1,5-lactam HETNAM ABL (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopipe HETNAM 2 ABL ridin-3-yl beta-D-glucopyranoside FORMUL ABL C12 H21 N1 O10 RESIDUE ABM 39 CONECT P 4 CM O2P O3P O5' CONECT CM 4 P HM1 HM2 HM3 CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ABM 39 HETSYN ABM ALPHA-METHYLENE ADENOSINE MONOPHOSPHATE HETNAM ABM METHYL PHOSPHONIC ACID ADENOSINE ESTER FORMUL ABM C11 H16 N5 O6 P1 RESIDUE ABN 17 CONECT N 3 C HN1 HN2 CONECT C 4 N C1 H1 H2A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C CONECT H2A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET ABN 17 HETNAM ABN BENZYLAMINE FORMUL ABN C7 H9 N1 RESIDUE ABO 43 CONECT C18 4 O17 H181 H182 H183 CONECT O17 2 C18 C12 CONECT C12 3 O17 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C13 3 C12 O16 C14 CONECT O16 2 C13 H16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C10 H15 CONECT C10 3 C11 C15 C8 CONECT C8 3 C10 C9 C7 CONECT C9 3 C8 C4 H9 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 C2 CONECT C4 3 C9 C5 N3 CONECT N3 3 C4 N1 H3 CONECT N1 2 N3 C2 CONECT C2 3 C5 N1 C19 CONECT C19 3 C2 N21 N20 CONECT N21 3 C19 C22 H21 CONECT C22 3 N21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 N20 CONECT N20 2 C19 C23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H11 1 C11 CONECT H16 1 O16 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H21 1 N21 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 END HET ABO 43 HETNAM ABO 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYP HETNAM 2 ABO HENOL FORMUL ABO C21 H16 N4 O2 RESIDUE ABP 42 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 BR8 N7 CONECT BR8 1 C8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ABP 42 HETNAM ABP 8-BROMOADENOSINE-5'-DIPHOSPHATE FORMUL ABP C10 H14 Br1 N5 O10 P2 RESIDUE ABQ 58 CONECT C1 3 C3 C11 H1 CONECT C2 3 C4 C11 H2 CONECT C3 3 C1 C12 H3 CONECT C4 3 C2 C12 H4 CONECT C5 3 C13 N25 H5 CONECT C6 3 C15 N25 H6 CONECT C7 3 C10 N29 H7 CONECT C8 3 N26 N27 H8 CONECT C9 3 C10 C14 C16 CONECT C10 3 C7 C9 C17 CONECT C11 3 C1 C2 C20 CONECT C12 3 C3 C4 F34 CONECT C13 3 C5 C17 N28 CONECT C14 3 C9 N26 N29 CONECT C15 3 C6 N28 N31 CONECT C16 3 C9 N27 N30 CONECT C17 3 C10 C13 O32 CONECT C18 4 C20 O33 H18 H18A CONECT C19 4 C21 O33 H19 H19A CONECT C20 4 C11 C18 C21 H20 CONECT C21 4 C19 C20 N31 H21 CONECT C22 4 C24 H22 H22A H22B CONECT C23 4 C24 H23 H23A H23B CONECT C24 4 C22 C23 N29 H24 CONECT N25 2 C5 C6 CONECT N26 2 C8 C14 CONECT N27 2 C8 C16 CONECT N28 2 C13 C15 CONECT N29 3 C7 C14 C24 CONECT N30 3 C16 HN30 HN3A CONECT N31 3 C15 C21 HN31 CONECT O32 1 C17 CONECT O33 2 C18 C19 CONECT F34 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT HN30 1 N30 CONECT HN3A 1 N30 CONECT HN31 1 N31 END HET ABQ 58 HETNAM ABQ [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-y HETNAM 2 ABQ l](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]a HETNAM 3 ABQ mino}pyrazin-2-yl)methanone FORMUL ABQ C24 H24 F1 N7 O2 RESIDUE ABR 53 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 CB H6 CONECT CA 4 OA CB CS6 HA CONECT OA 2 CA HOA CONECT CB 4 N6 CA HB1 HB2 CONECT CS6 3 CA CS1 CS5 CONECT CS1 3 CS6 CS2 HS1 CONECT CS5 3 CS6 CS4 HS5 CONECT CS2 3 CS1 CS3 HS2 CONECT CS4 3 CS5 CS3 HS4 CONECT CS3 3 CS2 CS4 HS3 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6 1 N6 CONECT HA 1 CA CONECT HOA 1 OA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HS1 1 CS1 CONECT HS5 1 CS5 CONECT HS2 1 CS2 CONECT HS4 1 CS4 CONECT HS3 1 CS3 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET ABR 53 HETNAM ABR (R)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MO HETNAM 2 ABR NOPHOSPHATE FORMUL ABR C18 H22 N5 O7 P1 RESIDUE ABS 53 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 CB H6 CONECT CA 4 OA CB CS6 HA CONECT OA 2 CA HOA CONECT CB 4 N6 CA HB1 HB2 CONECT CS6 3 CA CS1 CS5 CONECT CS1 3 CS6 CS2 HS1 CONECT CS5 3 CS6 CS4 HS5 CONECT CS2 3 CS1 CS3 HS2 CONECT CS4 3 CS5 CS3 HS4 CONECT CS3 3 CS2 CS4 HS3 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6 1 N6 CONECT HA 1 CA CONECT HOA 1 OA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HS1 1 CS1 CONECT HS5 1 CS5 CONECT HS2 1 CS2 CONECT HS4 1 CS4 CONECT HS3 1 CS3 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET ABS 53 HETNAM ABS (S)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MO HETNAM 2 ABS NOPHOSPHATE FORMUL ABS C18 H22 N5 O7 P1 RESIDUE ABT 48 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A B1A O2A O5' CONECT B1A 2 PA HBA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H51 H52 H53 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' N3' H3' CONECT N3' 2 C3' N4' CONECT N4' 2 N3' N5' CONECT N5' 1 N4' CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HBA 1 B1A CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' END HET ABT 48 HETNAM ABT 3'-AZIDO-3'-DEOXY-THYMIDINE-5'-ALPHA BORANO TRIPHOSPHAT HETNAM 2 ABT E FORMUL ABT C10 H17 B1 N5 O12 P3 RESIDUE ABU 16 CONECT N 3 CA H HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT H 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 END HET ABU 16 HETSYN ABU GAMMA(AMINO)-BUTYRIC ACID HETNAM ABU GAMMA-AMINO-BUTANOIC ACID FORMUL ABU C4 H9 N1 O2 RESIDUE ABV 16 CONECT C1 3 C2 C6 H1 CONECT N1 2 C5 C7 CONECT S1 2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT N2 3 C7 HN2 HN2A CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 C1 S1 C5 CONECT C7 3 N1 S1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 END HET ABV 16 HETSYN ABV 2-Aminobenzothiazole HETNAM ABV 1,3-benzothiazol-2-amine FORMUL ABV C7 H6 N2 S1 RESIDUE ABW 44 CONECT C1 4 C13 C4 C14 H1 CONECT C13 4 C1 O6 C8 H13 CONECT O6 2 C13 C3 CONECT C3 4 O6 C4 C5 H3 CONECT C4 4 C1 C3 H41 H42 CONECT C5 3 C3 O1 O2 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT N2 3 C6 C8 HN2 CONECT C6 3 N2 C7 O4 CONECT C7 4 C6 H71 H72 H73 CONECT O4 1 C6 CONECT C8 4 C13 N2 C2 H8 CONECT C2 4 C8 C9 H21 H22 CONECT C9 4 C2 C10 C15 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C15 4 C9 H151 H152 H153 CONECT C14 3 C1 O3 O5 CONECT O3 1 C14 CONECT O5 2 C14 C16 CONECT C16 4 O5 H161 H162 H163 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET ABW 44 HETNAM ABW 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-2,5-ANHYDRO-3,4-DIDEO HETNAM 2 ABW XY-4-(METHOXYCARBONYL)PENTONIC ACID FORMUL ABW C14 H23 N1 O6 RESIDUE ABX 45 CONECT C1 4 C2 C4 C13 H1 CONECT C2 4 C1 N1 C8 H2 CONECT N1 3 C2 C3 HN1 CONECT C3 4 N1 C4 C5 H3 CONECT C4 4 C1 C3 H41 H42 CONECT C5 3 C3 O1 O2 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT N2 3 C6 C8 HN2 CONECT C6 3 N2 C7 O3 CONECT C7 4 C6 H71 H72 H73 CONECT O3 1 C6 CONECT C8 4 C2 N2 C9 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 C1 O4 O5 CONECT O4 1 C13 CONECT O5 2 C13 C14 CONECT C14 4 O5 H141 H142 H143 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET ABX 45 HETNAM ABX 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PR HETNAM 2 ABX OLINE FORMUL ABX C14 H24 N2 O5 RESIDUE ABY 51 CONECT C7' 4 O4' H7'1 H7'2 H7'3 CONECT O4' 2 C7' C4' CONECT C4' 3 O4' C5' C3' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C5' C1' H6' CONECT C1' 3 C6' C2' C' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C4' C2' H3' CONECT C' 4 C1' SG2 H'1 H'2 CONECT SG2 2 C' CB2 CONECT CB2 4 SG2 CA2 HB21 HB22 CONECT CA2 4 CB2 N2 C2 HA2 CONECT N2 3 CA2 CD1 HN2 CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CD1 CB1 HG11 HG12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 4 CB1 N1 HA11 HA12 CONECT N1 3 CA1 HN11 HN12 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H'1 1 C' CONECT H'2 1 C' CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA2 1 CA2 CONECT HN2 1 N2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 END HET ABY 51 HETNAM ABY N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYC HETNAM 2 ABY INE FORMUL ABY C17 H25 N3 O5 S1 RESIDUE ABZ 41 CONECT C1 3 C7 C2 C6 CONECT C7 4 C1 C8 H71 H72 CONECT C2 3 C1 C3 C25 CONECT N10 3 C3 C26 H10 CONECT C3 3 C2 N10 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL CONECT C25 3 C2 C26 H25 CONECT C8 3 C7 N1 N3 CONECT N1 2 C8 C9 CONECT C9 3 N1 N5 N2 CONECT N5 3 C9 C11 HN5 CONECT N2 2 C9 C10 CONECT C10 3 N2 N4 N3 CONECT N4 3 C10 HN41 HN42 CONECT N3 2 C8 C10 CONECT C11 3 N5 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 2 C14 N6 CONECT N6 1 C17 CONECT C26 3 N10 C25 H26 CONECT CL 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 N10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H25 1 C25 CONECT HN5 1 N5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H26 1 C26 END HET ABZ 41 HETNAM ABZ 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIA HETNAM 2 ABZ ZIN-2-YLAMINO]-BENZONITRILE FORMUL ABZ C19 H14 Cl1 N7 RESIDUE AC0 17 CONECT O1 1 C7 CONECT C7 3 O1 C8 C1 CONECT C8 4 C7 H81 H82 H83 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET AC0 17 HETSYN AC0 ACETOPHENONE HETNAM AC0 1-PHENYLETHANONE FORMUL AC0 C8 H8 O1 RESIDUE AC1 45 CONECT C1 4 C2 O5 O1 H1 CONECT O2 2 C2 HO2 CONECT C2 4 C1 O2 C3A HC2 CONECT C4 4 C3B O4 C5B HC4 CONECT C3A 4 C2 O3A C4A HCA3 CONECT O3A 2 C3A HOA3 CONECT C4A 4 C3A N4A C5A HCA4 CONECT N4A 3 C4A C1B HN4 CONECT C5A 4 C4A O5 C6A HCA5 CONECT O5 2 C1 C5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C1B 4 N4A C2B C7B HCB1 CONECT C2B 4 C1B O2B C3B HCB2 CONECT O2B 2 C2B HO2B CONECT C3B 4 C4 C2B O3B HCB3 CONECT O3B 2 C3B HOB3 CONECT O4 2 C4 HO4 CONECT C5B 3 C4 C7B C6B CONECT C7B 3 C1B C5B HC7 CONECT C6B 4 C5B O6B HC61 HC62 CONECT O6B 2 C6B HO6B CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HCA3 1 C3A CONECT HOA3 1 O3A CONECT HCA4 1 C4A CONECT HN4 1 N4A CONECT HCA5 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT HCB1 1 C1B CONECT HCB2 1 C2B CONECT HO2B 1 O2B CONECT HCB3 1 C3B CONECT HOB3 1 O3B CONECT HO4 1 O4 CONECT HC7 1 C7B CONECT HC61 1 C6B CONECT HC62 1 C6B CONECT HO6B 1 O6B CONECT HO1 1 O1 END HET AC1 45 HETSYN AC1 N-[4-HYDROXYMETHYL-CYCLOHEXAN-6-YL-1,2,3-TRIOL]-4,6-DID HETSYN 2 AC1 EOXY-4-AMINOGLUCOPYRANOSIDE HETNAM AC1 6-METHYL-5-(4,5,6-TRIHYDROXY-3-HYDROXYMETHYL-CYCLOHEX-2 HETNAM 2 AC1 -ENYLAMINO)-TETRAHYDRO-PYRAN-2,3,4-TRIOL FORMUL AC1 C13 H23 N1 O8 RESIDUE AC2 27 CONECT C3' 4 O3' C2' H3'1 H3'2 CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O1' H2'1 H2'2 CONECT O1' 2 C2' C1' CONECT C1' 4 O1' N9 H1'1 H1'2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO'3 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AC2 27 HETNAM AC2 9-HYROXYETHOXYMETHYLGUANINE FORMUL AC2 C8 H11 N5 O3 RESIDUE AC4 37 CONECT O5 1 C6 CONECT C6 3 O5 N2 C3A CONECT N2 3 C6 H11 H12 CONECT C3A 3 C6 C7A N1 CONECT C7A 3 C3A N3 N CONECT N3 3 C7A H9 H10 CONECT N1 2 C3A C5 CONECT C5 3 N1 N H13 CONECT N 3 C7A C5 C1 CONECT C1 4 N C2 O H2 CONECT C2 4 C1 C3 O1 H3 CONECT C3 4 C2 O2 C H4 CONECT O2 2 C3 H5 CONECT O1 2 C2 H1 CONECT O 2 C1 C CONECT C 4 C3 O C4 H6 CONECT C4 4 C O3 H7 H8 CONECT O3 2 C4 P CONECT P 4 O3 OP1 O4 OP2 CONECT OP1 1 P CONECT O4 2 P H14 CONECT OP2 2 P H15 CONECT H11 1 N2 CONECT H12 1 N2 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H13 1 C5 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 O2 CONECT H1 1 O1 CONECT H6 1 C CONECT H7 1 C4 CONECT H8 1 C4 CONECT H14 1 O4 CONECT H15 1 OP2 END HET AC4 37 HETSYN AC4 AICAR HETNAM AC4 AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE FORMUL AC4 C9 H15 N4 O8 P1 RESIDUE AC5 20 CONECT N 3 CA H HN2 CONECT O 1 C CONECT CA 4 N C CB1 CB2 CONECT C 3 O CA OXT CONECT CB1 4 CA CG1 HB11 HB12 CONECT CB2 4 CA CG2 HB21 HB22 CONECT OXT 2 C HXT CONECT CG1 4 CB1 CG2 HG11 HG12 CONECT CG2 4 CB2 CG1 HG21 HG22 CONECT H 1 N CONECT HN2 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HXT 1 OXT CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 END HET AC5 20 HETSYN AC5 CYCLO-LEUCINE HETNAM AC5 1-AMINOCYCLOPENTANECARBOXYLIC ACID FORMUL AC5 C6 H11 N1 O2 RESIDUE AC6 18 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT O2 1 C7 CONECT C7 3 C4 O2 C8 CONECT C8 4 C7 H81 H82 H83 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET AC6 18 HETNAM AC6 P-HYDROXYACETOPHENONE FORMUL AC6 C8 H8 O2 RESIDUE AC7 63 CONECT C1 3 C2 C6 H1 CONECT O1 2 C3 C22 CONECT C2 3 C1 C3 C7 CONECT O2 2 C10 C23 CONECT C3 3 O1 C2 C4 CONECT O3 2 C20 C21 CONECT C4 3 C3 C5 C77 CONECT C5 3 C4 C6 H5 CONECT O5 2 C7 C24 CONECT C6 3 C1 C5 C8 CONECT C7 3 C2 O5 O35 CONECT O7 2 C16 C25 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C17 H9 CONECT C10 3 O2 C11 C15 CONECT C11 3 C10 C12 C82 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 3 O7 C15 O36 CONECT C17 4 C9 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 O3 C19 O37 CONECT C21 4 O3 H21 H21A H21B CONECT C22 4 O1 H22 H22A H22B CONECT C23 4 O2 H23 H23A H23B CONECT C24 4 O5 H24 H24A H24B CONECT C25 4 O7 H25 H25A H25B CONECT O35 1 C7 CONECT O36 1 C16 CONECT O37 1 C20 CONECT N69 1 C77 CONECT N74 1 C82 CONECT C77 2 C4 N69 CONECT C82 2 C11 N74 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET AC7 63 HETNAM AC7 dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5- HETNAM 2 AC7 cyano-6-methoxybenzoate) FORMUL AC7 C27 H26 N2 O8 RESIDUE AC8 89 CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5B CONECT C1B 4 C2B O4B N9A H1B CONECT S1P 2 C2P HS1P CONECT C2A 3 N1A N3A H2A CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B P4C CONECT O2C 1 P4C CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O3C 2 P4C HO3C CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A HO4A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT O4C 2 P4C HO4C CONECT P4C 4 O2B O2C O3C O4C CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 P1A C5B CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 1 P3B CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3B HO8A CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1B C4A C8A CONECT O9A 2 P3B HO9A CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT H1B 1 C1B CONECT HS1P 1 S1P CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT HO3C 1 O3C CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT HO4A 1 O4A CONECT H4B 1 C4B CONECT HO4C 1 O4C CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT HO8A 1 O8A CONECT HN8P 1 N8P CONECT HO9A 1 O9A CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET AC8 89 HETNAM AC8 [(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-bis(phosph HETNAM 2 AC8 onooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-d HETNAM 3 AC8 imethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propy HETNAM 4 AC8 l}amino)butyl dihydrogen diphosphate FORMUL AC8 C21 H37 N7 O19 P4 S1 RESIDUE AC9 43 CONECT O1 2 CR C1 CONECT O2 2 CR C3 CONECT O3 2 CR C6 CONECT O4 2 CR C8 CONECT O5 2 CR C11 CONECT O6 2 CR C13 CONECT C1 3 O1 C2 C4 CONECT C2 3 C1 C3 H2 CONECT C3 3 O2 C2 C5 CONECT C4 4 C1 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT C6 3 O3 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 O4 C7 C10 CONECT C9 4 C6 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 3 O5 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 O6 C12 C15 CONECT C14 4 C11 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET AC9 43 HETNAM AC9 TRISACETYLACETONATOCHROMIUM(III) FORMUL AC9 C15 H21 Cr1 O6 RESIDUE ACA 22 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N6 H61 H62 CONECT N6 3 C6 HN61 HN62 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET ACA 22 HETSYN ACA AMINOCAPROIC ACID HETNAM ACA 6-AMINOHEXANOIC ACID FORMUL ACA C6 H13 N1 O2 RESIDUE ACB 19 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG C4 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT C4 4 CB H41 H42 H43 CONECT OD2 2 CG HD2 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB3 1 CB CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HD2 1 OD2 END HET ACB 19 HETSYN ACB (3S)-3-methyl-D-aspartic acid; D-METHYL ASPARTIC ACID HETNAM ACB 3-METHYL-BETA-D-ASPARTIC ACID FORMUL ACB C5 H9 N1 O4 RESIDUE ACC 48 CONECT C1 3 N2 C3 O6 CONECT N2 3 C1 C4 H2 CONECT C3 4 C1 N7 C35 H3 CONECT C4 4 N2 C5 C23 H4 CONECT C5 4 C4 S41 H52 H51 CONECT O6 1 C1 CONECT N7 3 C3 C8 H7 CONECT C8 3 N7 C9 O27 CONECT C9 4 C8 C10 H92 H91 CONECT C10 4 C9 C13 H102 H101 CONECT C13 4 C10 C16 H132 H131 CONECT C16 4 C13 N19 C20 H16 CONECT N19 4 C16 H193 H192 H191 CONECT C20 3 C16 O21 O22 CONECT O21 2 C20 H21 CONECT O22 1 C20 CONECT C23 3 C4 O25 O26 CONECT O25 2 C23 H25 CONECT O26 1 C23 CONECT O27 1 C8 CONECT C35 4 C3 S37 H352 H351 CONECT S37 2 C35 H37 CONECT S41 2 C5 C42 CONECT C42 4 S41 H423 H422 H421 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H7 1 N7 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H16 1 C16 CONECT H193 1 N19 CONECT H192 1 N19 CONECT H191 1 N19 CONECT H21 1 O21 CONECT H25 1 O25 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H37 1 S37 CONECT H423 1 C42 CONECT H422 1 C42 CONECT H421 1 C42 END HET ACC 48 HETNAM ACC N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-MET HETNAM 2 ACC HYLCYSTEINE FORMUL ACC C13 H24 N3 O6 S2 1+ RESIDUE ACD 54 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO2 1 O2 END HET ACD 54 HETNAM ACD ARACHIDONIC ACID FORMUL ACD C20 H32 O2 RESIDUE ACE 7 CONECT C 3 O CH3 H CONECT O 1 C CONECT CH3 4 C H1 H2 H3 CONECT H 1 C CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 END HET ACE 7 HETNAM ACE ACETYL GROUP FORMUL ACE C2 H4 O1 RESIDUE ACF 50 CONECT C1 3 C2 O3 N8 CONECT C2 4 C1 C4 N7 H2 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C9 N7 H6 CONECT C9 4 C6 O11 H91 H92 CONECT O3 1 C1 CONECT N7 3 C2 C6 HN7 CONECT N8 3 C1 C17 C20 CONECT C10 3 O11 C12 C16 CONECT O11 2 C9 C10 CONECT C12 3 C10 C13 CL23 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C24 CONECT C16 3 C10 C15 H16 CONECT C17 4 N8 C18 C21 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 N8 C19 H201 H202 CONECT C21 4 C17 N22 H211 H212 CONECT N22 3 C21 H221 H222 CONECT C24 3 C15 O25 O26 CONECT CL23 1 C12 CONECT O25 1 C24 CONECT O26 2 C24 HO26 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN7 1 N7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT HO26 1 O26 END HET ACF 50 HETNAM ACF 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CAR HETNAM 2 ACF BONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID FORMUL ACF C18 H24 Cl1 N3 O4 RESIDUE ACG 107 CONECT C1A 4 C2A C7A N4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 3 C4A C6A C7A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT C7A 3 C1A C5A H7A CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A C1E CONECT O6A 2 C6A HOA6 CONECT C1B 4 C2B O5B O4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B N4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT N4B 3 C1A C4B HN4 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O5C O4D H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT C1D 4 C2D O1D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O1D 2 C1D HOD1 CONECT O2D 2 C2D HOD2 CONECT O3D 2 C3D HOD3 CONECT O4D 2 C1C C4D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HOD6 CONECT C1E 4 O4A C2E O5E H1E CONECT C2E 4 C1E C3E O2E H2E CONECT C3E 4 C2E C4E O3E H3E CONECT C4E 4 C3E C5E O4E H4E CONECT C5E 4 C4E C6E O5E H5E CONECT C6E 4 C5E H6E1 H6E2 H6E3 CONECT O2E 2 C2E HOE2 CONECT O3E 2 C3E HOE3 CONECT O4E 2 C4E HOE4 CONECT O5E 2 C1E C5E CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A 1 C7A CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT HN4 1 N4B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC6 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HOD1 1 O1D CONECT HOD2 1 O2D CONECT HOD3 1 O3D CONECT HOD6 1 O6D CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT H3E 1 C3E CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT H6E3 1 C6E CONECT HOE2 1 O2E CONECT HOE3 1 O3E CONECT HOE4 1 O4E END HET ACG 107 HETNAM ACG MODIFIED ACARBOSE PENTASACCHARIDE FORMUL ACG C31 H53 N1 O22 RESIDUE ACH 26 CONECT N1 4 C2 C8 C9 C10 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 3 O4 O7 C6 CONECT O7 1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT C8 4 N1 H81 H82 H83 CONECT C9 4 N1 H91 H92 H93 CONECT C10 4 N1 H101 H102 H103 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET ACH 26 HETNAM ACH ACETYLCHOLINE FORMUL ACH C7 H16 N1 O2 1+ RESIDUE ACI 25 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C1 C5 H7 CONECT N1 3 C1 HN11 HN12 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET ACI 25 HETNAM ACI 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL FORMUL ACI C7 H13 N1 O4 RESIDUE ACJ 31 CONECT O3 1 C11 CONECT C11 3 O3 O2 C10 CONECT O2 2 C11 H2 CONECT C9 3 C8 C10 H9 CONECT C14 3 N1 C13 C10 CONECT C8 3 C9 C12 O1 CONECT N1 3 C14 O5 O4 CONECT C13 3 C14 C12 H13 CONECT O5 1 N1 CONECT C12 3 C8 C13 H12 CONECT O1 2 C8 C7 CONECT C7 3 O1 C6 C4 CONECT O4 1 N1 CONECT C6 3 C7 C5 H6 CONECT C10 3 C11 C9 C14 CONECT C4 3 C7 CL1 C3 CONECT C5 3 C6 C2 H5 CONECT C2 3 C5 C3 C1 CONECT CL1 1 C4 CONECT C3 3 C4 C2 H3 CONECT C1 4 C2 F1 F2 F3 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT H2 1 O2 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 END HET ACJ 31 HETNAM ACJ 5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC HETNAM 2 ACJ ACID FORMUL ACJ C14 H7 Cl1 F3 N1 O5 RESIDUE ACK 34 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1 CONECT O2P 2 P C2' CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' C2' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' H3'1 H3'2 CONECT O3' 2 C3' H3' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C2' 4 O2P C5' C1' H2' CONECT HO1 1 O1P CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3' 1 O3' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT H2' 1 C2' END HET ACK 34 HETNAM ACK (3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN-9-YL)-6-(HYDROXYMET HETNAM 2 ACK HYL)TETRAHYDROFURO[3,4-D][1,3,2]DIOXAPHOSPHOL-2-OL 2-OX HETNAM 3 ACK IDE FORMUL ACK C10 H12 N5 O6 P1 RESIDUE ACL 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C CL HM1 HM2 CONECT CL 1 CM CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HM1 1 CM CONECT HM2 1 CM END HET ACL 28 HETNAM ACL DEOXY-CHLOROMETHYL-ARGININE FORMUL ACL C7 H15 Cl1 N4 O1 RESIDUE ACM 9 CONECT C1 3 O N C2 CONECT O 1 C1 CONECT N 3 C1 HN1 HN2 CONECT C2 4 C1 H21 H22 H23 CONECT HN1 1 N CONECT HN2 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ACM 9 HETNAM ACM ACETAMIDE FORMUL ACM C2 H5 N1 O1 RESIDUE ACN 10 CONECT C 3 O C1 C2 CONECT O 1 C CONECT C1 4 C H11 H12 H13 CONECT C2 4 C H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ACN 10 HETNAM ACN ACETONE FORMUL ACN C3 H6 O1 RESIDUE ACO 89 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C CONECT C 3 S1P O CH3 CONECT O 1 C CONECT CH3 4 C HH31 HH32 HH33 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 END HET ACO 89 HETNAM ACO ACETYL COENZYME *A FORMUL ACO C23 H38 N7 O17 P3 S1 RESIDUE ACP 49 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B C3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C3B 4 PG PB H3B1 H3B2 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ACP 49 HETSYN ACP ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE HETNAM ACP PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER FORMUL ACP C11 H18 N5 O12 P3 RESIDUE ACQ 54 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG PD CONECT PB 4 O1B O2B C3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C3B 4 PG PB H3B1 H3B2 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT PD 4 O3G O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD HOD2 CONECT O3D 2 PD HOD3 CONECT HOG2 1 O2G CONECT HOB2 1 O2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HOD2 1 O2D CONECT HOD3 1 O3D END HET ACQ 54 HETSYN ACQ ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TETRAPHOSPHATE HETNAM ACQ DIPHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER FORMUL ACQ C11 H19 N5 O15 P4 RESIDUE ACR 87 CONECT C1A 4 C2A C7A N4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 3 C4A C6A C7A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT C7A 3 C1A C5A H7A CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A HOA4 CONECT O6A 2 C6A HOA6 CONECT C1B 4 C2B O5B O4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B N4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT N4B 3 C1A C4B HN4 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O5C O4D H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT C1D 4 C2D O1D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O1D 2 C1D HOD1 CONECT O2D 2 C2D HOD2 CONECT O3D 2 C3D HOD3 CONECT O4D 2 C1C C4D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HOD6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A 1 C7A CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA4 1 O4A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT HN4 1 N4B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC6 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HOD1 1 O1D CONECT HOD2 1 O2D CONECT HOD3 1 O3D CONECT HOD6 1 O6D END HET ACR 87 HETSYN ACR 1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX- HETSYN 2 ACR 5,6-ENYL)AMINO)FRUCTOSE HETNAM ACR ALPHA-ACARBOSE FORMUL ACR C25 H43 N1 O18 RESIDUE ACS 46 CONECT N1 3 C2 H12 H11 CONECT C2 4 N1 C3 C6 H2 CONECT C3 3 C2 O4 O5 CONECT O4 2 C3 H4O CONECT O5 1 C3 CONECT C6 4 C2 C7 H62 H61 CONECT C7 4 C6 C10 H72 H71 CONECT C10 4 C7 C13 H102 H101 CONECT C13 3 C10 N16 O17 CONECT N16 3 C13 C18 H16 CONECT O17 1 C13 CONECT C18 4 N16 C19 C42 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C42 CONECT C22 4 N21 C23 C24 H22 CONECT C23 3 C22 O35 O36 CONECT C24 4 C22 S25 H242 H241 CONECT S25 3 C24 O28 C29 CONECT O28 1 S25 CONECT C29 4 S25 H293 H292 H291 CONECT O35 2 C23 H35 CONECT O36 1 C23 CONECT C42 4 C18 N21 S44 H42 CONECT S44 2 C42 H44 CONECT H12 1 N1 CONECT H11 1 N1 CONECT H2 1 C2 CONECT H4O 1 O4 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H16 1 N16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H35 1 O35 CONECT H42 1 C42 CONECT H44 1 S44 END HET ACS 46 HETNAM ACS 1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-A HETNAM 2 ACS MINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE FORMUL ACS C13 H21 N3 O7 S2 RESIDUE ACT 7 CONECT C 3 O OXT CH3 CONECT O 1 C CONECT OXT 1 C CONECT CH3 4 C H1 H2 H3 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 END HET ACT 7 HETNAM ACT ACETATE ION FORMUL ACT C2 H3 O2 1- RESIDUE ACU 7 CONECT CA 4 C HA HA1 HA2 CONECT C 3 CA O H CONECT O 1 C CONECT HA 1 CA CONECT HA1 1 CA CONECT HA2 1 CA CONECT H 1 C END HET ACU 7 HETNAM ACU ACETALDEHYDE FORMUL ACU C2 H4 O1 RESIDUE ACV 49 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C7 H41 H42 CONECT C7 4 C4 C10 H71 H72 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 HNB CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 HNE1 HNE2 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 HS7 CONECT O18 1 C13 CONECT O19 2 C1 HOJ CONECT O20 1 C1 CONECT N29 3 C13 C30 HNT CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 C30 C33 C37 H32 CONECT C33 4 C32 H331 H332 H333 CONECT C37 4 C32 H371 H372 H373 CONECT O42 1 C31 CONECT O43 2 C31 HO CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HNB 1 N11 CONECT H12 1 C12 CONECT HNE1 1 N14 CONECT HNE2 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HS7 1 S17 CONECT HOJ 1 O19 CONECT HNT 1 N29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HO 1 O43 END HET ACV 49 HETNAM ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE FORMUL ACV C14 H25 N3 O6 S1 RESIDUE ACW 50 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 H17 CONECT O18 1 C13 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 C30 C33 C37 C40 CONECT C33 4 C32 C40 H331 H332 CONECT C37 4 C32 H371 H372 H373 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT C40 4 C32 C33 H401 H402 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 S17 CONECT H20 1 O20 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H43 1 O43 CONECT H401 1 C40 CONECT H402 1 C40 END HET ACW 50 HETNAM ACW D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYL HETNAM 2 ACW GLYCINE FORMUL ACW C15 H25 N3 O6 S1 RESIDUE ACX 126 CONECT C1A 4 C2A O1A O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O1F H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1A 2 C1A C4B CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 O1A C3B C5B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O1B 2 C1B C4C CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1C 4 C2C O1C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 O1B C3C C5C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O1C 2 C1C C4D CONECT O2C 2 C2C HO2C CONECT O3C 2 C3C HO3C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HO6C CONECT C1D 4 C2D O1D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 O1C C3D C5D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O1D 2 C1D C4E CONECT O2D 2 C2D HO2D CONECT O3D 2 C3D HO3D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HO6D CONECT C1E 4 C2E O1E O5E H1E CONECT C2E 4 C1E C3E O2E H2E CONECT C3E 4 C2E C4E O3E H3E CONECT C4E 4 O1D C3E C5E H4E CONECT C5E 4 C4E C6E O5E H5E CONECT C6E 4 C5E O6E H6E1 H6E2 CONECT O1E 2 C1E C4F CONECT O2E 2 C2E HO2E CONECT O3E 2 C3E HO3E CONECT O5E 2 C1E C5E CONECT O6E 2 C6E HO6E CONECT C1F 4 C2F O1F O5F H1F CONECT C2F 4 C1F C3F O2F H2F CONECT C3F 4 C2F C4F O3F H3F CONECT C4F 4 O1E C3F C5F H4F CONECT C5F 4 C4F C6F O5F H5F CONECT C6F 4 C5F O6F H6F1 H6F2 CONECT O1F 2 C4A C1F CONECT O2F 2 C2F HO2F CONECT O3F 2 C3F HO3F CONECT O5F 2 C1F C5F CONECT O6F 2 C6F HO6F CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HO2C 1 O2C CONECT HO3C 1 O3C CONECT HO6C 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HO2D 1 O2D CONECT HO3D 1 O3D CONECT HO6D 1 O6D CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT H3E 1 C3E CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT HO2E 1 O2E CONECT HO3E 1 O3E CONECT HO6E 1 O6E CONECT H1F 1 C1F CONECT H2F 1 C2F CONECT H3F 1 C3F CONECT H4F 1 C4F CONECT H5F 1 C5F CONECT H6F1 1 C6F CONECT H6F2 1 C6F CONECT HO2F 1 O2F CONECT HO3F 1 O3F CONECT HO6F 1 O6F END HET ACX 126 HETNAM ACX ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOSE) FORMUL ACX C36 H60 O30 RESIDUE ACY 8 CONECT C 3 O OXT CH3 CONECT O 1 C CONECT OXT 2 C HXT CONECT CH3 4 C H1 H2 H3 CONECT HXT 1 OXT CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 END HET ACY 8 HETNAM ACY ACETIC ACID FORMUL ACY C2 H4 O2 RESIDUE ACZ 30 CONECT NH 3 CZ HNH1 HNH2 CONECT CZ 4 NH CE2 CE1 HCZ CONECT CE2 3 CZ CD2 HE22 CONECT CD2 3 CE2 CG HD22 CONECT CG 4 CD2 CD1 CX HCG CONECT CD1 3 CG CE1 HD11 CONECT CE1 3 CZ CD1 HE11 CONECT CX 4 CG CB HCX1 HCX2 CONECT CB 4 CX CA HCB1 HCB2 CONECT CA 4 CB N C HCA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O2 O CONECT O2 2 C HO2 CONECT O 1 C CONECT HNH1 1 NH CONECT HNH2 1 NH CONECT HCZ 1 CZ CONECT HE22 1 CE2 CONECT HD22 1 CD2 CONECT HCG 1 CG CONECT HD11 1 CD1 CONECT HE11 1 CE1 CONECT HCX1 1 CX CONECT HCX2 1 CX CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HO2 1 O2 END HET ACZ 30 HETSYN ACZ 2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID HETNAM ACZ CIS-AMICLENOMYCIN FORMUL ACZ C10 H16 N2 O2 RESIDUE AD0 43 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6 O60 CONECT O1 2 C1 C4' CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT C1' 4 C2' O1' O5' H1' CONECT O60 1 C6 CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 3 C5' O6' OAP CONECT O1' 2 C1' HD CONECT O2' 2 C2' HE CONECT O3' 2 C3' HF CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT OAP 1 C6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H6 1 O6 CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HD 1 O1' CONECT H3' 1 C3' CONECT HE 1 O2' CONECT HF 1 O3' CONECT H5' 1 C5' CONECT H6' 1 O6' END HET AD0 43 HETNAM AD0 DIGALACTURONIC ACID FORMUL AD0 C12 H18 O13 RESIDUE AD1 22 CONECT CAG 4 NAM CAL HAG1 HAG2 CONECT NAM 3 CAG CAA CAI CONECT CAA 4 NAM HAA1 HAA2 HAA3 CONECT CAI 3 NAM CAF CAH CONECT CAF 3 CAI CAK HAF CONECT CAK 3 CAF OAC CAJ CONECT OAC 1 CAK CONECT CAJ 3 CAK OAB CAE CONECT OAB 1 CAJ CONECT CAE 3 CAJ CAH HAE CONECT CAH 3 CAI CAE CAL CONECT CAL 4 CAG CAH OAD HAL CONECT OAD 2 CAL HOAD CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAL 1 CAL CONECT HOAD 1 OAD END HET AD1 22 HETNAM AD1 (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione FORMUL AD1 C9 H9 N1 O3 RESIDUE AD2 41 CONECT P1 4 OP1 OP2 O5' OP3 CONECT OP1 1 P1 CONECT OP2 2 P1 HOP2 CONECT O5' 2 P1 C5' CONECT P2 4 O5P O4P O6P O3' CONECT O5P 2 P2 HOP5 CONECT O4P 1 P2 CONECT O6P 2 P2 HOP6 CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 P2 C3' CONECT OP3 2 P1 HOP3 CONECT HOP2 1 OP2 CONECT HOP5 1 O5P CONECT HOP6 1 O6P CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HOP3 1 OP3 END HET AD2 41 HETNAM AD2 2'-DEOXY-ADENOSINE-3'-5'-DIPHOSPHATE FORMUL AD2 C10 H15 N5 O9 P2 RESIDUE AD3 33 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N9 C5 C3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H3 1 C3 END HET AD3 33 HETNAM AD3 3-DEAZA-ADENOSINE FORMUL AD3 C11 H14 N4 O4 RESIDUE AD4 137 CONECT C34 4 C11 H341 H342 H343 CONECT C11 4 C34 C7 C12 O11 CONECT C7 4 C11 C8 C6 O6 CONECT C8 4 C7 C9 O7 H8 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C1 C31 O9 CONECT C1 4 C10 C2 C5 H1 CONECT C2 4 C1 O1 C3 H2 CONECT O1 2 C2 C13 CONECT C13 3 O1 O2 C14 CONECT O2 1 C13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 H251 H252 H253 CONECT C4 3 C3 C26 C5 CONECT C26 4 C4 H261 H262 H263 CONECT C5 3 C1 C4 C6 CONECT C6 4 C7 C5 O5 H6 CONECT O5 2 C6 C12 CONECT C12 3 C11 O5 O12 CONECT O12 1 C12 CONECT C31 4 C10 H311 H312 H313 CONECT O9 2 C10 C32 CONECT C32 3 O9 O10 C33 CONECT O10 1 C32 CONECT C33 4 C32 H331 H332 H333 CONECT O7 2 C8 C27 CONECT C27 3 O7 O8 C28 CONECT O8 1 C27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C45 H301 H302 CONECT O6 2 C7 HA CONECT O11 2 C11 H11 CONECT C57 4 C56 H571 H572 H573 CONECT C56 4 C57 C55 C54 O2T CONECT C55 4 C56 H551 H552 H553 CONECT C54 4 C56 H541 H542 H543 CONECT O2T 2 C56 C53 CONECT C53 3 O2T O1T N1T CONECT O1T 1 C53 CONECT N1T 3 C53 C52 H1T CONECT C52 4 N1T C51 H521 H522 CONECT C51 4 C52 C50 H511 H512 CONECT C50 4 C51 C49 H501 H502 CONECT C49 4 C50 C48 H491 H492 CONECT C48 4 C49 C47 H481 H482 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C30 C46 H451 H452 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H3 1 C3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H6 1 C6 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HA 1 O6 CONECT H11 1 O11 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H1T 1 N1T CONECT H521 1 C52 CONECT H522 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 END HET AD4 137 HETSYN AD4 ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL) HETNAM AD4 (3S,3AR,4S,6S,6AR,7S,8S,9BS)-6-(ACETYLOXY)-3,3A-DIHYDRO HETNAM 2 AD4 XY-3,6,9-TRIMETHYL-8-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-7- HETNAM 3 AD4 (OCTANOYLOXY)-2-OXO-2,3,3A,4,5,6,6A,7,8,9B-DECAHYDROAZU HETNAM 4 AD4 LENO[4,5-B]FURAN-4-YL 12-[(TERT-BUTOXYCARBONYL)AMINO]DO HETNAM 5 AD4 DECANOATE FORMUL AD4 C47 H75 N1 O14 RESIDUE AD5 56 CONECT CAK 4 CAG CBB HAK1 HAK2 CONECT CAG 4 CAK CAF HAG1 HAG2 CONECT CAF 4 CAG CAH HAF1 HAF2 CONECT CAH 4 CAF CAL HAH1 HAH2 CONECT CAL 4 CAH CBB HAL1 HAL2 CONECT CBB 4 CAK CAL N6 HBB CONECT N6 3 CBB C6 H6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 CAV H2 CONECT CAV 3 N2 CAB CAA CONECT CAB 3 CAV CAD HAB CONECT CAD 3 CAB CAW HAD CONECT CAA 3 CAV CAC HAA CONECT CAC 3 CAA CAW HAC CONECT CAW 3 CAD CAC NBC CONECT NBC 3 CAW CAM CAN CONECT CAM 4 NBC CAI HAM1 HAM2 CONECT CAI 4 CAM OAU HAI1 HAI2 CONECT OAU 2 CAI CAJ CONECT CAJ 4 OAU CAN HAJ1 HAJ2 CONECT CAN 4 NBC CAJ HAN1 HAN2 CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HBB 1 CBB CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT H6 1 N6 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H2 1 N2 CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ END HET AD5 56 HETNAM AD5 N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine HETNAM 2 AD5 -2,6-diamine FORMUL AD5 C21 H27 N7 O1 RESIDUE AD6 27 CONECT NAI 2 CAH CAQ CONECT CAH 3 NAI CAN HAH CONECT CAN 3 CAH SAL BR CONECT SAL 2 CAN CAQ CONECT CAQ 3 NAI SAL NAK CONECT NAK 3 CAQ CAO HAK CONECT CAO 3 NAK CAE CAD CONECT CAE 3 CAO CAG HAE CONECT CAG 3 CAE CAP HAG CONECT CAD 3 CAO CAF HAD CONECT CAF 3 CAD CAP HAF CONECT CAP 3 CAG CAF CAM CONECT CAM 3 CAP OAB NAJ CONECT OAB 1 CAM CONECT NAJ 3 CAM CAA HAJ CONECT CAA 4 NAJ HAA1 HAA2 HAA3 CONECT BR 1 CAN CONECT HAH 1 CAH CONECT HAK 1 NAK CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAJ 1 NAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET AD6 27 HETNAM AD6 4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide FORMUL AD6 C11 H10 Br1 N3 O1 S1 RESIDUE AD7 68 CONECT CBA 4 CAZ HBA C19 HBAA CONECT CAZ 4 CBA CAY HAZ HAZA CONECT CAY 4 CAZ CAX HAY HAYA CONECT CAX 4 CAY CAW HAX HAXA CONECT CAW 4 CAX CAV HAW HAWA CONECT CAV 4 CAW OAK HAV HAVA CONECT OAK 2 CAV CAJ CONECT CAJ 4 OAK OAS CAL HAJ CONECT OAS 2 CAJ CAR CONECT CAR 4 OAS CAT CAP HAR CONECT CAT 4 CAR OAU HAT HATA CONECT OAU 2 CAT HOAU CONECT CAP 4 CAR OAQ CAN HAP CONECT OAQ 2 CAP HOAQ CONECT CAN 4 CAP NAO CAL HAN CONECT NAO 3 CAN HNAO HNAA CONECT CAL 4 CAJ CAN OAM HAL CONECT OAM 2 CAL CAA CONECT CAA 4 OAM CAB OAI HAA CONECT CAB 4 CAA CAC HAB HABA CONECT OAI 2 CAA CAE CONECT CAE 4 OAI CAF CAD HAE CONECT CAF 4 CAE HAF HAFA HAFB CONECT CAD 4 CAE OAH CAC HAD CONECT OAH 2 CAD HOAH CONECT CAC 4 CAB CAD OAG HAC CONECT OAG 2 CAC HOAG CONECT HBA 1 CBA CONECT C19 4 CBA H35 H36 C20 CONECT HBAA 1 CBA CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HOAU 1 OAU CONECT HAP 1 CAP CONECT HOAQ 1 OAQ CONECT HAN 1 CAN CONECT HNAO 1 NAO CONECT HNAA 1 NAO CONECT HAL 1 CAL CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAD 1 CAD CONECT HOAH 1 OAH CONECT HAC 1 CAC CONECT HOAG 1 OAG CONECT H35 1 C19 CONECT H36 1 C19 CONECT C20 4 C19 H37 H38 H39 CONECT H37 1 C20 CONECT H38 1 C20 CONECT H39 1 C20 END HET AD7 68 HETSYN AD7 2-deoxy-Fuc-3-amino-Gal-H-antigen disaccharide; amino-d HETSYN 2 AD7 eoxy-acceptor HETNAM AD7 octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hex HETNAM 2 AD7 opyranosyl)-beta-D-galactopyranoside FORMUL AD7 C20 H39 N1 O8 RESIDUE AD8 38 CONECT N 3 CAQ CAN CA CONECT CAQ 3 N NAP HAQ CONECT NAP 2 CAQ CAO CONECT CAO 3 NAP CAN HAO CONECT CAN 3 N CAO HAN CONECT CA 4 N C HA HAA CONECT C 3 CA O CAE CONECT O 1 C CONECT CAE 4 C CAF CAI CAD CONECT CAF 4 CAE CAA HAF HAFA CONECT CAI 4 CAE CAJ HAI HAIA CONECT CAD 4 CAE CAC HAD HADA CONECT CAC 4 CAD CAB CAH HAC CONECT CAB 4 CAC CAA HAB HABA CONECT CAH 4 CAC CAJ HAH HAHA CONECT CAJ 4 CAI CAH CAG HAJ CONECT CAG 4 CAJ CAA HAG HAGA CONECT CAA 4 CAF CAB CAG HAAA CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HA 1 CA CONECT HAA 1 CA CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAAA 1 CAA END HET AD8 38 HETSYN AD8 2-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7 HETSYN 2 AD8 ~]dec-1-yl]ethanone HETNAM AD8 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone FORMUL AD8 C15 H20 N2 O1 RESIDUE AD9 47 CONECT VG 4 O1G O2G O3G O3B CONECT O1G 1 VG CONECT O2G 2 VG H2G1 CONECT O3G 2 VG H3G1 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 VG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT H2G1 1 O2G CONECT H3G1 1 O3G CONECT H2B 1 O2B CONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 END HET AD9 47 HETNAM AD9 ADP METAVANADATE FORMUL AD9 C10 H16 N5 O13 P2 V1 RESIDUE ADA 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6B O6A CONECT O1 2 C1 HA CONECT O2 2 C2 HB CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6B 2 C6 H6B CONECT O6A 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HA 1 O1 CONECT HB 1 O2 CONECT HC 1 O3 CONECT HD 1 O4 CONECT H6B 1 O6B END HET ADA 23 HETSYN ADA ALPHA D-GALACTURONIC ACID HETNAM ADA ALPHA-D-GALACTOPYRANURONIC ACID FORMUL ADA C6 H10 O7 RESIDUE ADB 35 CONECT C1 3 O7 C2 C6 CONECT O7 2 C1 C8 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL6 CONECT CL6 1 C6 CONECT C8 3 O7 N1 N3 CONECT N1 2 C8 C9 CONECT C9 3 N1 N5 N2 CONECT N5 3 C9 C11 HN5 CONECT N2 2 C9 C10 CONECT C10 3 N2 N4 N3 CONECT N4 3 C10 HN41 HN42 CONECT N3 2 C8 C10 CONECT C11 3 N5 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 2 C14 N6 CONECT N6 1 C17 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET ADB 35 HETNAM ADB 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YL HETNAM 2 ADB AMINO]-BENZONITRILE FORMUL ADB C16 H10 Cl2 N6 O1 RESIDUE ADC 28 CONECT C5' 3 C4' C1' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2 CONECT C1' 4 C5' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADC 28 HETNAM ADC (1'R,2'S)-9-(2-HYDROXY-3'-KETO-CYCLOPENTEN-1-YL)ADENINE FORMUL ADC C10 H11 N5 O2 RESIDUE ADD 57 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 CM2 C3 H2 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 HN31 HN32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 CM6 C7 H6 CONECT CM6 4 C6 HM61 HM62 HM63 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 CM8 C9 H8 CONECT CM8 4 C8 HM81 HM82 HM83 CONECT C9 4 C8 O9 C' H9 CONECT O9 2 C9 CM9 CONECT CM9 4 O9 HM91 HM92 HM93 CONECT C' 4 C9 C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3 1 C3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT H9 1 C9 CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET ADD 57 HETNAM ADD 2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-METHOXYNONANOIC ACID FORMUL ADD C20 H33 N1 O3 RESIDUE ADE 15 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADE 15 HETNAM ADE ADENINE FORMUL ADE C5 H5 N5 RESIDUE ADF 62 CONECT C1 3 C2 O3 N8 CONECT C2 4 C1 C4 N7 H2 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C9 N7 H6 CONECT C9 4 C6 O11 H91 H92 CONECT O3 1 C1 CONECT N7 3 C2 C6 HN7 CONECT N8 3 C1 C12 C15 CONECT C10 3 O11 C16 C20 CONECT O11 2 C9 C10 CONECT C12 4 N8 C13 C21 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N8 C14 H151 H152 CONECT C16 3 C10 C17 C24 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C10 C19 H20 CONECT C21 4 C12 N22 H211 H212 CONECT N22 3 C21 H221 H222 CONECT C23 3 C18 O28 O29 CONECT C24 4 C16 C25 C26 C27 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C27 4 C24 H271 H272 H273 CONECT O28 2 C23 HO28 CONECT O29 1 C23 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN7 1 N7 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO28 1 O28 END HET ADF 62 HETNAM ADF 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CAR HETNAM 2 ADF BONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID FORMUL ADF C22 H33 N3 O4 RESIDUE ADG 26 CONECT C5 4 O C4 C6 H5 CONECT O 2 C5 C1 CONECT C1 4 O O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 4 C3 H31 H32 H33 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 H6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H33 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H6 1 O6 END HET ADG 26 HETNAM ADG O-3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSE FORMUL ADG C6 H14 N1 O5 1+ RESIDUE ADH 24 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C1 C5 H71 CONECT N1 3 C1 HN12 HN22 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT HN12 1 N1 CONECT HN22 1 N1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 END HET ADH 24 HETNAM ADH 1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE FORMUL ADH C7 H13 N1 O3 RESIDUE ADI 40 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADI 40 HETNAM ADI 2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE FORMUL ADI C10 H15 N5 O8 P2 RESIDUE ADJ 110 CONECT PB 4 O1B O2B O3A O5R CONECT O1B 1 PB CONECT O2B 2 PB HOB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT N1N 3 C6N C2N C1R CONECT C6N 4 N1N C5N H6N HC6N CONECT C5N 4 C6N C4N H5N HC5N CONECT C4N 3 C5N C3N H4N CONECT C3N 3 C4N C2N C7N CONECT C2N 4 N1N C3N H2N HC2N CONECT C7N 4 C3N O7N O2P H7N CONECT O7N 2 C7N HON7 CONECT O5R 2 PB C5R CONECT C5R 4 O5R C4R H5R1 H5R2 CONECT C4R 4 C5R O4R C3R H4R CONECT O4R 2 C4R C1R CONECT C1R 4 N1N O4R C2R H1R CONECT C2R 4 C1R O2R C3R H2R CONECT O2R 2 C2R HOR2 CONECT C3R 4 C4R C2R O3R H3R CONECT O3R 2 C3R HOR3 CONECT P1 4 O1P O2P O3P O5S CONECT O1P 1 P1 CONECT O2P 2 C7N P1 CONECT O3P 2 P1 HOP CONECT O5S 2 P1 C5S CONECT C5S 4 O5S C4S H5S1 H5S2 CONECT C4S 4 C5S O4S C3S H4S CONECT O4S 2 C4S C1S CONECT C1S 4 O4S N9X C2S H1S CONECT N9X 3 C1S C4X C8X CONECT C4X 3 N9X N3X C5X CONECT N3X 2 C4X C2X CONECT C2X 3 N3X N1X H2X CONECT N1X 2 C2X C6X CONECT C6X 3 N1X N6X C5X CONECT N6X 3 C6X HX61 HX62 CONECT C5X 3 C4X C6X N7X CONECT N7X 2 C5X C8X CONECT C8X 3 N9X N7X H8X CONECT C2S 4 C1S O2S C3S H2S CONECT O2S 2 C2S HOS2 CONECT C3S 4 C4S C2S O3S H3S CONECT O3S 2 C3S HOS3 CONECT HOB 1 O2B CONECT HOA 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H6N 1 C6N CONECT HC6N 1 C6N CONECT H5N 1 C5N CONECT HC5N 1 C5N CONECT H4N 1 C4N CONECT H2N 1 C2N CONECT HC2N 1 C2N CONECT H7N 1 C7N CONECT HON7 1 O7N CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H4R 1 C4R CONECT H1R 1 C1R CONECT H2R 1 C2R CONECT HOR2 1 O2R CONECT H3R 1 C3R CONECT HOR3 1 O3R CONECT HOP 1 O3P CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H4S 1 C4S CONECT H1S 1 C1S CONECT H2X 1 C2X CONECT HX61 1 N6X CONECT HX62 1 N6X CONECT H8X 1 C8X CONECT H2S 1 C2S CONECT HOS2 1 O2S CONECT H3S 1 C3S CONECT HOS3 1 O3S END HET ADJ 110 HETSYN ADJ NADP-A HETNAM ADJ NICOTINAMIDE-ADENINE-DINUCLEOTIDE-ADENYLATE INTERMEDIAT HETNAM 2 ADJ E FORMUL ADJ C31 H44 N11 O21 P3 RESIDUE ADK 18 CONECT N9 2 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 C3A CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C3A 4 N3 H3A1 H3A2 H3A3 CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3A3 1 C3A END HET ADK 18 HETSYN ADK 3-METHYLADENINE HETNAM ADK 3-METHYL-3H-PURIN-6-YLAMINE FORMUL ADK C6 H7 N5 RESIDUE ADL 33 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C4 C8 O2 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 C14 CONECT C10 4 C3 C9 H101 H102 CONECT C11 3 C8 C12 O3 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 HC13 CONECT C14 3 C9 C13 HC14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 O5 O4 CONECT O1 2 C5 HO1 CONECT O2 1 C7 CONECT O3 2 C11 HO3 CONECT O5 1 C16 CONECT O4 2 C16 HO4 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET ADL 33 HETSYN ADL ACETYL DITHRANOL HETNAM ADL (1,8-DIHYDROXY-9-OXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETI HETNAM 2 ADL C ACID FORMUL ADL C16 H12 O5 RESIDUE ADM 26 CONECT C1 4 C2 C8 C9 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C10 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C9 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C10 H7 CONECT C8 4 C1 C7 H81 H82 CONECT C9 4 C1 C5 H91 H92 CONECT C10 4 C3 C7 H101 H102 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 END HET ADM 26 HETNAM ADM ADAMANTANE FORMUL ADM C10 H16 RESIDUE ADN 32 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADN 32 HETNAM ADN ADENOSINE FORMUL ADN C10 H13 N5 O4 RESIDUE ADO 25 CONECT C1 4 C2 C8 C9 H1 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 C10 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C9 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C10 H7 CONECT C8 4 C1 C7 H81 H82 CONECT C9 4 C1 C5 H91 H92 CONECT C10 4 C3 C7 H101 H102 CONECT O2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 END HET ADO 25 HETNAM ADO ADAMANTANONE FORMUL ADO C10 H14 O1 RESIDUE ADP 42 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADP 42 HETNAM ADP ADENOSINE-5'-DIPHOSPHATE FORMUL ADP C10 H15 N5 O10 P2 RESIDUE ADQ 63 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT PA 4 O1A O2A O3A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3' CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2' CONECT C1D 4 O4D C2D N9 H1D CONECT N9 3 C1D C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3' 1 O3D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H1D 1 C1D CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET ADQ 63 HETSYN ADQ ADENOSINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE HETSYN 2 ADQ ESTER HETNAM ADQ ADENOSINE-5'-DIPHOSPHATE-GLUCOSE FORMUL ADQ C16 H25 N5 O15 P2 RESIDUE ADR 24 CONECT C 4 O C4 C5 HC CONECT O 2 C C1 CONECT C1 4 O C2 H11 H12 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C N6 H51 H52 CONECT N6 3 C5 H61 H62 CONECT HC 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 N6 CONECT H62 1 N6 END HET ADR 24 HETNAM ADR 2,6-DIAMINO-2,3,6-TRIDEOXY-ALPHA-D-RIBO-HEXOPYRANOSYL FORMUL ADR C6 H14 N2 O2 RESIDUE ADS 37 CONECT P 4 O1P S2P S3P O5' CONECT O1P 1 P CONECT S2P 2 P HSP2 CONECT S3P 2 P HSP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HSP2 1 S2P CONECT HSP3 1 S3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADS 37 HETNAM ADS ADENOSINE-5'-(DITHIO)PHOSPHATE FORMUL ADS C10 H14 N5 O5 P1 S2 RESIDUE ADT 37 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C3' C8' HN3' CONECT C8' 3 N3' O8' C9' CONECT O8' 1 C8' CONECT C9' 4 C8' H9'1 H9'2 H9'3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HN3' 1 N3' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET ADT 37 HETSYN ADT ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL) HETNAM ADT 3'-DEOXY-3'-ACETAMIDO-THYMIDINE FORMUL ADT C12 H17 N3 O5 RESIDUE ADU 35 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C3' C8' HN3' CONECT C8' 3 N3' O8' C9' CONECT O8' 1 C8' CONECT C9' 4 C8' H9'1 H9'2 H9'3 CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HN3' 1 N3' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET ADU 35 HETSYN ADU ((((3'-DEOXY-3'-URIDINYL)-AMINO)CARBONYL)METHYL) HETNAM ADU 3'-DEOXY-3'-ACETAMIDO-URIDINE FORMUL ADU C11 H15 N3 O6 RESIDUE ADV 61 CONECT PA 4 O5' CX O2A O1A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H'4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H'3 CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H'2 CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H'1 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CX 4 PA PB HX1 HX2 CONECT PB 4 CX O1B OR5 O2B CONECT O1B 1 PB CONECT OR5 2 PB CR5 CONECT CR5 4 OR5 CR4 H5R1 H5R2 CONECT CR4 4 CR5 OR4 CR3 HR4 CONECT OR4 2 CR4 CR1 CONECT CR3 4 CR4 OR3 CR2 HR3 CONECT OR3 2 CR3 HOR3 CONECT CR2 4 CR3 OR2 CR1 HR2 CONECT OR2 2 CR2 HOR2 CONECT CR1 4 OR4 CR2 OR1 HR1 CONECT OR1 2 CR1 HOR1 CONECT O2A 2 PA HOA2 CONECT O2B 2 PB HOB2 CONECT O1A 1 PA CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H'4 1 C4' CONECT H'3 1 C3' CONECT HO'3 1 O3' CONECT H'2 1 C2' CONECT HO'2 1 O2' CONECT H'1 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT HX1 1 CX CONECT HX2 1 CX CONECT H5R1 1 CR5 CONECT H5R2 1 CR5 CONECT HR4 1 CR4 CONECT HR3 1 CR3 CONECT HOR3 1 OR3 CONECT HR2 1 CR2 CONECT HOR2 1 OR2 CONECT HR1 1 CR1 CONECT HOR1 1 OR1 CONECT HOA2 1 O2A CONECT HOB2 1 O2B END HET ADV 61 HETSYN ADV AMPCPR; {[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYD HETSYN 2 ADV RO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHO HETSYN 3 ADV NIC ACID MONO-(3,4,5-TRIHYDROXY-TETRAHYDRO-FURAN-2-YLME HETSYN 4 ADV THYL) ESTER HETNAM ADV ALPHA-BETA METHYLENE ADP-RIBOSE FORMUL ADV C16 H25 N5 O13 P2 RESIDUE ADW 42 CONECT WB 4 O1B O2B O3B O3A CONECT O1B 1 WB CONECT O2B 2 WB HOB2 CONECT O3B 2 WB HOB3 CONECT WA 4 O1A O2A O3A O5' CONECT O1A 1 WA CONECT O2A 2 WA HOA2 CONECT O3A 2 WB WA CONECT O5' 2 WA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADW 42 HETNAM ADW ADENOSINE-5'-DITUNGSTATE FORMUL ADW C10 H15 N5 O10 W2 RESIDUE ADX 41 CONECT SB 4 O1B O2B O3B O3A CONECT O1B 1 SB CONECT O2B 1 SB CONECT O3B 2 SB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 SB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADX 41 HETNAM ADX ADENOSINE-5'-PHOSPHOSULFATE FORMUL ADX C10 H14 N5 O10 P1 S1 RESIDUE ADY 30 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 3 C4' O3' C2' CONECT O3' 1 C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ADY 30 HETNAM ADY 3'-OXO-ADENOSINE FORMUL ADY C10 H11 N5 O4 RESIDUE ADZ 18 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1' 4 N9 H1'1 H1'2 H1'3 CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' END HET ADZ 18 HETNAM ADZ 9-METHYL-9H-PURIN-6-AMINE FORMUL ADZ C6 H7 N5 RESIDUE AE1 38 CONECT O1 2 C3 HO1 CONECT C3 3 O1 O2 C2 CONECT O2 1 C3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N P H1 CONECT N 3 C1 HN1 HN2 CONECT P 4 C1 O1P O2P C8 CONECT O1P 2 P H1P CONECT O2P 1 P CONECT C8 4 P C6 H81 H82 CONECT C6 4 C8 C7 C5 H6 CONECT C7 3 C6 O4 O3 CONECT O4 1 C7 CONECT O3 2 C7 HO3 CONECT C5 4 C6 C16 H51 H52 CONECT C16 4 C5 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H183 H181 H182 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT H1P 1 O1P CONECT H81 1 C8 CONECT H82 1 C8 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H183 1 C18 CONECT H181 1 C18 CONECT H182 1 C18 END HET AE1 38 HETNAM AE1 2-{[[(1S)-1-AMINO-2-CARBOXYETHYL](DIHYDROXY)PHOSPHORANY HETNAM 2 AE1 L]METHYL}-4-METHYLPENTANOIC ACID FORMUL AE1 C10 H20 N1 O6 P1 RESIDUE AE2 51 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET AE2 51 HETNAM AE2 AETIOCHOLANOLONE FORMUL AE2 C19 H30 O2 RESIDUE AE3 23 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 O2 H2C1 H2C2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 O3 H4C1 H4C2 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 H5C1 H5C2 CONECT C6 4 C5 O4 H6C1 H6C2 CONECT O4 2 C6 H4 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4 1 O4 END HET AE3 23 HETNAM AE3 2-(2-ETHOXYETHOXY)ETHANOL FORMUL AE3 C6 H14 O3 RESIDUE AE4 44 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT C3 4 C2 O4 H3C1 H3C2 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H5C1 H5C2 CONECT C6 4 C5 O7 H6C1 H6C2 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8C1 H8C2 CONECT C9 4 C8 O10 H9C1 H9C2 CONECT C11 4 O10 C12 H111 H112 CONECT O10 2 C9 C11 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 H19 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 O19 END HET AE4 44 HETNAM AE4 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL FORMUL AE4 C12 H26 O6 RESIDUE AE5 30 CONECT O01 1 C02 CONECT C02 3 O01 O03 C04 CONECT O03 2 C02 H1 CONECT C04 4 C02 C05 H2 H3 CONECT C05 4 C04 C06 H4 H5 CONECT C06 4 C05 N07 C14 H6 CONECT N07 3 C06 C08 H7 CONECT C08 4 N07 C09 H9 H10 CONECT C09 4 C08 N10 C11 H11 CONECT N10 3 C09 H12 H13 CONECT C11 3 C09 O12 O13 CONECT O12 2 C11 H15 CONECT O13 1 C11 CONECT C14 3 C06 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 H16 CONECT H1 1 O03 CONECT H2 1 C04 CONECT H3 1 C04 CONECT H4 1 C05 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 N07 CONECT H9 1 C08 CONECT H10 1 C08 CONECT H11 1 C09 CONECT H12 1 N10 CONECT H13 1 N10 CONECT H15 1 O12 CONECT H16 1 O16 END HET AE5 30 HETNAM AE5 N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid FORMUL AE5 C8 H14 N2 O6 RESIDUE AE6 48 CONECT O3 1 C21 CONECT C21 3 O3 N3 C22 CONECT N3 3 C21 C18 H1 CONECT C18 3 N3 N2 C19 CONECT N2 2 C18 C17 CONECT C17 3 N2 C16 H2 CONECT C22 3 C21 C23 H3 CONECT C23 3 C22 C19 H4 CONECT C19 3 C18 C23 C20 CONECT C20 3 C19 C16 H5 CONECT C16 3 C17 C20 C15 CONECT C15 3 C16 C14 H6 CONECT C14 3 C15 C13 H7 CONECT C13 3 C14 O2 N1 CONECT O2 1 C13 CONECT N1 3 C13 C11 C12 CONECT C11 4 N1 C10 H8 H9 CONECT C12 4 N1 C10 H10 H11 CONECT C10 4 C11 C12 C7 H12 CONECT C7 3 C10 O1 C8 CONECT O1 2 C7 C4 CONECT C4 3 O1 C3 C5 CONECT C3 3 C4 C2 H13 CONECT C2 3 C3 C1 H14 CONECT C8 3 C7 C9 C5 CONECT C9 4 C8 H15 H16 H17 CONECT C5 3 C4 C8 C6 CONECT C6 3 C5 C1 H18 CONECT C1 3 C2 C6 H19 CONECT H1 1 N3 CONECT H2 1 C17 CONECT H3 1 C22 CONECT H4 1 C23 CONECT H5 1 C20 CONECT H6 1 C15 CONECT H7 1 C14 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C10 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C6 CONECT H19 1 C1 END HET AE6 48 HETNAM AE6 6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl] HETNAM 2 AE6 -3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one FORMUL AE6 C23 H19 N3 O3 RESIDUE AE8 60 CONECT C13 3 C14 C12 H13 CONECT C20 3 C19 N21 H20 CONECT C28 3 C26 N29 H28 CONECT C25 3 C24 C26 C2 CONECT C24 3 C25 C30 N23 CONECT C14 3 C13 C19 O15 CONECT C19 3 C20 C14 O18 CONECT C26 3 C28 C25 F27 CONECT C30 3 C24 C31 N29 CONECT C12 3 C13 C11 N21 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 N23 O34 CONECT C6 4 C5 C7 H61C H62C CONECT C8 4 C9 C7 H81C H82C CONECT C22 4 C2 N23 H221 H222 CONECT C5 4 C6 N4 H51C H52C CONECT C9 4 C8 N4 H91C H92C CONECT C16 4 C17 O15 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT C7 4 C6 C8 N10 H7 CONECT C2 4 C25 C22 C3 O1 CONECT C11 4 C12 N10 H111 H112 CONECT C3 4 C2 N4 H31C H32C CONECT N29 2 C28 C30 CONECT N21 2 C20 C12 CONECT N23 3 C24 C33 C22 CONECT N4 3 C5 C9 C3 CONECT N10 3 C7 C11 H10 CONECT O34 1 C33 CONECT O15 2 C14 C16 CONECT O18 2 C19 C17 CONECT O1 2 C2 H1 CONECT F27 1 C26 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H32 1 C32 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H7 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H10 1 N10 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H1 1 O1 END HET AE8 60 HETNAM AE8 (S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-y HETNAM 2 AE8 l)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydrox HETNAM 3 AE8 y-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one FORMUL AE8 C24 H26 F1 N5 O4 RESIDUE AE9 11 CONECT NAS 2 CAM NAT CONECT CAM 4 NAS CAO HAM1 HAM2 CONECT CAO 4 CAM O1 HAO1 HAO2 CONECT O1 2 CAO H1 CONECT NAC 1 NAT CONECT NAT 2 NAS NAC CONECT H1 1 O1 CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM END HET AE9 11 HETNAM AE9 2-AZIDOETHANOL FORMUL AE9 C2 H5 N3 O1 RESIDUE AEA 21 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C3 C2 H11 CONECT C3 4 C1 S1 H31 H32 CONECT C2 3 C1 N2 O3 CONECT N2 3 C2 HN21 HN22 CONECT S1 2 C3 C4 CONECT C4 4 S1 C5 H41 H42 CONECT O1 1 C5 CONECT C5 3 C4 O1 O2 CONECT O3 1 C2 CONECT O2 2 C5 HO21 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO21 1 O2 END HET AEA 21 HETNAM AEA (2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETIC ACID FORMUL AEA C5 H10 N2 O3 S1 RESIDUE AED 37 CONECT C4 3 C8 O9 C1 CONECT C5 4 C10 C2 H5 H5A CONECT C6 4 C2 C11 H6 H6A CONECT C7 3 C13 C12 C3 CONECT C8 3 C4 C12 H8 CONECT C10 4 C5 C14 H10 H10A CONECT C13 4 C7 C15 H13 H13A CONECT C15 4 C13 N16 H15 H15A CONECT O9 2 C4 HO9 CONECT C12 3 C7 C8 H12 CONECT N16 3 C15 HN16 HN1A CONECT C3 3 C7 C1 H3 CONECT C1 3 C4 C3 C2 CONECT C2 4 C5 C6 C1 H2 CONECT C14 4 C10 C11 H14 H14A CONECT C11 4 C6 C14 H11 H11A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO9 1 O9 CONECT H12 1 C12 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H11 1 C11 CONECT H11A 1 C11 END HET AED 37 HETNAM AED 4-(2-aminoethyl)-2-cyclohexylphenol FORMUL AED C14 H21 N1 O1 RESIDUE AEE 65 CONECT CAQ 4 CAO NBG HAQ1 HAQ2 CONECT CAO 4 CAQ NBF HAO1 HAO2 CONECT NBF 3 CAO CAN CAP CONECT CAN 4 NBF CAA HAN1 HAN2 CONECT CAA 4 CAN HAA1 HAA2 HAA3 CONECT CAP 4 NBF CAR HAP1 HAP2 CONECT CAR 4 CAP NBG HAR1 HAR2 CONECT NBG 3 CAQ CAR CAS CONECT CAS 4 NBG CAX HAS1 HAS2 CONECT CAX 3 CAS CAI CAJ CONECT CAI 3 CAX CAK HAI CONECT CAK 3 CAI CAY HAK CONECT CAJ 3 CAX CAL HAJ CONECT CAL 3 CAJ CAY HAL CONECT CAY 3 CAK CAL CBA CONECT CBA 3 CAY NAW CAM CONECT NAW 3 CBA C4 HAW CONECT CAM 3 CBA C5 HAM CONECT C5 3 CAM C4 C6 CONECT C4 3 NAW C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAV CONECT NAV 3 C6 CBE HAV CONECT CBE 4 NAV CAB CAZ HBE CONECT CAB 4 CBE HAB1 HAB2 HAB3 CONECT CAZ 3 CBE CAG CAH CONECT CAG 3 CAZ CAD HAG CONECT CAD 3 CAG CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAH HAE CONECT CAH 3 CAZ CAE HAH CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAW 1 NAW CONECT HAM 1 CAM CONECT H2 1 C2 CONECT HAV 1 NAV CONECT HBE 1 CBE CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAH 1 CAH END HET AEE 65 HETNAM AEE 6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-P HETNAM 2 AEE HENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE FORMUL AEE C27 H32 N6 RESIDUE AEF 21 CONECT C4 4 C7 C1 H4 H4A CONECT C5 3 C8 C2 H5 CONECT C6 3 C8 C3 H6 CONECT C7 4 C4 N9 H7 H7A CONECT C8 3 C5 C6 O10 CONECT O10 2 C8 HO10 CONECT C3 3 C6 C1 H3 CONECT C2 3 C5 C1 H2 CONECT C1 3 C4 C3 C2 CONECT N9 3 C7 HN9 HN9A CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO10 1 O10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET AEF 21 HETNAM AEF 4-(2-aminoethyl)phenol FORMUL AEF C8 H11 N1 O1 RESIDUE AEG 24 CONECT C4 4 C7 C1 H4 H4A CONECT C5 3 C8 C2 H5 CONECT C6 3 C8 C3 H6 CONECT C7 4 C4 N10 C9 H7 CONECT C8 3 C5 C6 O11 CONECT O11 2 C8 HO11 CONECT C3 3 C6 C1 H3 CONECT C2 3 C5 C1 H2 CONECT C1 3 C4 C3 C2 CONECT N10 3 C7 HN10 HN1A CONECT C9 4 C7 H9 H9A H9B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO11 1 O11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 END HET AEG 24 HETNAM AEG 4-[(2R)-2-aminopropyl]phenol FORMUL AEG C9 H13 N1 O1 RESIDUE AEH 27 CONECT C4 4 C8 C1 H4 H4A CONECT C5 3 C10 C9 C2 CONECT C6 3 C3 C9 H6 CONECT C8 4 C4 H8 H8A H8B CONECT C10 4 C5 C11 H10 H10A CONECT N12 3 C11 HN12 HN1A CONECT O7 2 C3 HO7 CONECT C3 3 C6 O7 C1 CONECT C9 3 C5 C6 H9 CONECT C11 4 C10 N12 H11 H11A CONECT C2 3 C5 C1 H2 CONECT C1 3 C4 C3 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H2 1 C2 END HET AEH 27 HETNAM AEH 4-(2-aminoethyl)-2-ethylphenol FORMUL AEH C10 H15 N1 O1 RESIDUE AEI 32 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB CD CONECT CD 4 OG1 OE1 CE2 HD CONECT OE1 2 CD HE1 CONECT CE2 4 CD CZ HE22 HE23 CONECT CZ 4 CE2 NH1 CH2 HZ CONECT NH1 3 CZ HH11 HH12 CONECT CH2 3 CZ OT1 OT2 CONECT OT1 1 CH2 CONECT OT2 2 CH2 HOT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD 1 CD CONECT HE1 1 OE1 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HZ 1 CZ CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HOT 1 OT2 END HET AEI 32 HETNAM AEI THREONINE-ASPARTIC ESTER FORMUL AEI C8 H16 N2 O6 RESIDUE AEJ 66 CONECT O42 2 C39 H42 CONECT C39 3 O42 C37 C40 CONECT C37 3 C39 C35 H37 CONECT C35 3 C37 C34 H35 CONECT C34 3 C35 C33 C24 CONECT C33 3 C34 C40 C30 CONECT C40 3 C39 C33 H40 CONECT C24 4 C34 N26 C19 H24 CONECT N26 3 C24 C44 C27 CONECT C44 3 N26 C45 C53 CONECT C45 3 C44 C47 H45 CONECT C47 3 C45 C49 H47 CONECT C49 3 C47 C51 H49 CONECT C51 3 C49 C53 H51 CONECT C53 3 C44 C51 H53 CONECT C27 4 N26 C30 H271 H272 CONECT C30 4 C33 C27 H301 H302 CONECT C19 3 C24 C20 C17 CONECT C20 3 C19 C22 H20 CONECT C22 3 C20 C14 H22 CONECT C14 3 C22 C15 N7 CONECT C15 3 C14 C17 H15 CONECT C17 3 C19 C15 H17 CONECT N7 3 C14 C8 C4 CONECT C8 4 N7 C11 H81 H82 CONECT C11 4 C8 N1 H111 H112 CONECT N1 3 C11 C2 C64 CONECT C2 4 N1 C4 C55 H2 CONECT C4 4 N7 C2 H41 H42A CONECT C55 4 C2 C58 H551 H552 CONECT C58 4 C55 C61 H581 H582 CONECT C61 4 C58 C64 H611 H612 CONECT C64 4 N1 C61 H641 H642 CONECT H42 1 O42 CONECT H37 1 C37 CONECT H35 1 C35 CONECT H40 1 C40 CONECT H24 1 C24 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H641 1 C64 CONECT H642 1 C64 END HET AEJ 66 HETSYN AEJ 1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2-PH HETSYN 2 AEJ ENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL HETNAM AEJ (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL HETNAM 2 AEJ ]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL FORMUL AEJ C29 H33 N3 O1 RESIDUE AEK 49 CONECT N1 3 C1 C2 H23 CONECT N3 3 C6 C7 HN3 CONECT C4 3 C5 C13 C3 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 H6 H6A CONECT C7 4 N3 C8 H7 H7A CONECT C8 4 C7 C9 C12 H8 CONECT C10 4 C9 C11 H10 H10A CONECT C13 3 C4 N4 C16 CONECT C15 3 N5 O1 C16 CONECT C17 3 C16 C18 H17 CONECT C1 4 N1 H1 H1A H24 CONECT C2 3 N1 N2 N6 CONECT N2 3 C2 C3 HN2 CONECT C3 3 C4 N2 C18 CONECT C9 4 C8 C10 H9 H9A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C8 C11 H12 H12A CONECT N4 2 C13 C14 CONECT C14 3 N4 N5 H14 CONECT N5 3 C15 C14 HN5 CONECT O1 1 C15 CONECT C16 3 C13 C15 C17 CONECT C18 3 C17 C3 N6 CONECT N6 2 C2 C18 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H17 1 C17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT HN5 1 N5 CONECT HN2 1 N2 CONECT H23 1 N1 CONECT H24 1 C1 END HET AEK 49 HETNAM AEK 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3 HETNAM 2 AEK ,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one FORMUL AEK C18 H24 N6 O1 RESIDUE AEM 10 CONECT C1 3 N1 C2 HA CONECT N1 2 C1 H1 CONECT C2 4 C1 N2 H2C1 H2C2 CONECT N2 3 C2 H2N1 H2N2 CONECT HA 1 C1 CONECT H1 1 N1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2N1 1 N2 CONECT H2N2 1 N2 END HET AEM 10 HETNAM AEM 2-AMINOETHANIMIDIC ACID FORMUL AEM C2 H6 N2 RESIDUE AEN 37 CONECT C1 3 C2 C9 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 N6' CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C1' 4 C2' H1'1 H1'2 H1'3 CONECT C2' 3 C1' O2' N3' CONECT O2' 1 C2' CONECT N3' 3 C2' C4' HN'3 CONECT C4' 4 N3' C5' H4'1 H4'2 CONECT C5' 4 C4' N6' H5'1 H5'2 CONECT N6' 3 C5 C5' HN'6 CONECT S 4 C1 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT HN'3 1 N3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HN'6 1 N6' CONECT HOS3 1 O3S END HET AEN 37 HETNAM AEN 5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE FORMUL AEN C14 H16 N2 O4 S1 RESIDUE AEP 29 CONECT N 3 C1 HN1 HN2 CONECT C1 4 N C2 P H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O1 O2 CONECT O1 1 C3 CONECT O2 2 C3 HO2 CONECT P 4 C1 C4 O1P O2P CONECT C4 4 P C6 H41 H42 CONECT C5 4 C6 H51 H52 H53 CONECT C6 4 C4 C5 C7 H6 CONECT C7 3 C6 O3 O4 CONECT O3 1 C7 CONECT O4 2 C7 HO4 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT HOP2 1 O2P END HET AEP 29 HETNAM AEP 3-[(1-AMINO-2-CARBOXY-ETHYL)-HYDROXY-PHOSPHINOYL]-2-MET HETNAM 2 AEP HYL-PROPIONIC ACID FORMUL AEP C7 H14 N1 O6 P1 RESIDUE AER 57 CONECT C1 4 C2 C10 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 C20 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT C20 3 C17 C21 C25 CONECT C21 3 C20 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET AER 57 HETSYN AER (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2 HETSYN 2 AER ,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenan HETSYN 3 AER thren-3-ol HETNAM AER Abiraterone FORMUL AER C24 H31 N1 O1 RESIDUE AES 23 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 S C6 CONECT S 4 C1 F O1S O2S CONECT F 1 S CONECT O1S 1 S CONECT O2S 1 S CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 N8 H81 H82 CONECT N8 3 C8 HN81 HN82 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET AES 23 HETSYN AES AEBSF HETNAM AES 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE FORMUL AES C8 H10 F1 N1 O2 S1 RESIDUE AET 57 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CM6 C10 CONECT CM6 4 N6 HM61 HM62 HM63 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 3 N6 O10 N11 CONECT O10 1 C10 CONECT N11 3 C10 C12 HN1 CONECT C12 4 N11 C13 C14 H12 CONECT C13 3 C12 ODA ODB CONECT ODA 1 C13 CONECT ODB 2 C13 H13 CONECT C14 4 C12 O14 C15 H14 CONECT O14 2 C14 HO4 CONECT C15 4 C14 H151 H152 H153 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H2 1 C2 CONECT HN1 1 N11 CONECT H12 1 C12 CONECT H13 1 ODB CONECT H14 1 C14 CONECT HO4 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET AET 57 HETSYN AET N-(NEBULARIN-6-YL-METHYLCARBAMOYL)-L-THREONINE-5'-MONOP HETSYN 2 AET HOSPHATE HETNAM AET N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)METHYLCARBAMOYL]THR HETNAM 2 AET EONINE-5'-MONOPHOSPHATE FORMUL AET C16 H23 N6 O11 P1 RESIDUE AEW 48 CONECT CAV 4 CAU HAV1 HAV2 HAV3 CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU CAS HAT1 HAT2 CONECT CAS 4 CAT CAR HAS1 HAS2 CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAM HAQ1 HAQ2 CONECT CAM 3 CAQ CAH CAN CONECT CAH 3 CAM CAC HAH CONECT CAC 3 CAH OAA NAD CONECT OAA 1 CAC CONECT CAN 3 CAM CAI HAN CONECT CAI 3 CAN NAD HAI CONECT NAD 3 CAC CAI CAE CONECT CAE 4 NAD CAF HAE1 HAE2 CONECT CAF 3 CAE CAG CAJ CONECT CAG 3 CAF CAB CAK CONECT CAB 4 CAG HAB1 HAB2 HAB3 CONECT CAJ 3 CAF CAO HAJ CONECT CAO 3 CAJ CAP HAO CONECT CAP 3 CAO CAK HAP CONECT CAK 3 CAG CAP NAL CONECT NAL 3 CAK HAL1 HAL2 CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAV3 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAH 1 CAH CONECT HAN 1 CAN CONECT HAI 1 CAI CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAJ 1 CAJ CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAL1 1 NAL CONECT HAL2 1 NAL END HET AEW 48 HETNAM AEW 1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one FORMUL AEW C19 H26 N2 O1 RESIDUE AF 25 CONECT N 3 C2 HN1 HN2 CONECT C2 3 N C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C4B C9A CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 C9 CONECT C9 4 C8A C9A H91 H92 CONECT C9A 3 C4A C9 C1 CONECT C1 3 C2 C9A H1 CONECT HN1 1 N CONECT HN2 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H1 1 C1 END HET AF 25 HETNAM AF 2-AMINOFLUORENE FORMUL AF C13 H11 N1 RESIDUE AF1 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6 H6A H6B CONECT O1 2 C1 H23 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT N4 3 C4 C1H HN4 CONECT C1H 4 N4 C2H C6H H1H CONECT C2H 4 C1H C3H O2H H2H CONECT C3H 4 C2H C4H O3H H3H CONECT C4H 4 C3H C5H O4H H4H CONECT C5H 3 C4H C6H C7H CONECT C6H 3 C1H C5H H6H CONECT C7H 4 C5H O7H H7H H7HA CONECT O2H 2 C2H HO2H CONECT O3H 2 C3H HO3H CONECT O4H 2 C4H HO4H CONECT O7H 2 C7H HO7H CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN4 1 N4 CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT H4H 1 C4H CONECT H6H 1 C6H CONECT H7H 1 C7H CONECT H7HA 1 C7H CONECT HO2H 1 O2H CONECT HO3H 1 O3H CONECT HO4H 1 O4H CONECT HO7H 1 O7H CONECT H23 1 O1 END HET AF1 45 HETNAM AF1 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydro HETNAM 2 AF1 xymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose FORMUL AF1 C13 H23 N1 O8 RESIDUE AF2 36 CONECT F 1 C2' CONECT P 4 OP2 OP1 O5' OP3 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT OP2 2 P HOP2 CONECT C2' 4 F C1' C3' H2' CONECT OP1 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET AF2 36 HETNAM AF2 2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate) FORMUL AF2 C10 H13 F1 N5 O6 P1 RESIDUE AF3 4 CONECT AL 3 F1 F2 F3 CONECT F1 1 AL CONECT F2 1 AL CONECT F3 1 AL END HET AF3 4 HETNAM AF3 ALUMINUM FLUORIDE FORMUL AF3 Al1 F3 RESIDUE AF4 61 CONECT C1 4 C2 H30 H32 H31 CONECT C2 4 C1 C3 N4 H33 CONECT C3 4 C2 H34 H35 H36 CONECT N4 3 C2 C5 H37 CONECT C5 4 N4 N6 C7 H5 CONECT N6 3 C5 H38 H39 CONECT C7 3 C5 C10 C8 CONECT C10 3 C7 C11 H42 CONECT C11 3 C10 C12 H43 CONECT C8 3 C7 C9 H40 CONECT C9 3 C8 C12 H41 CONECT C12 3 C11 C9 C13 CONECT C13 3 C12 C15 C14 CONECT C15 3 C13 O16 H45 CONECT O16 2 C15 C17 CONECT C14 3 C13 C17 H44 CONECT C17 3 O16 C14 C18 CONECT C18 3 C17 C21 C19 CONECT C21 3 C18 C22 H48 CONECT C22 3 C21 C23 H49 CONECT C19 3 C18 C20 H46 CONECT C20 3 C19 C23 H47 CONECT C23 3 C22 C20 C24 CONECT C24 4 C23 N25 N26 H24 CONECT N25 3 C24 H50 H51 CONECT N26 3 C24 C27 H52 CONECT C27 4 N26 C29 C28 H53 CONECT C29 4 C27 H57 H59 H58 CONECT C28 4 C27 H54 H55 H56 CONECT H30 1 C1 CONECT H32 1 C1 CONECT H31 1 C1 CONECT H33 1 C2 CONECT H34 1 C3 CONECT H35 1 C3 CONECT H36 1 C3 CONECT H37 1 N4 CONECT H5 1 C5 CONECT H38 1 N6 CONECT H39 1 N6 CONECT H42 1 C10 CONECT H43 1 C11 CONECT H40 1 C8 CONECT H41 1 C9 CONECT H45 1 C15 CONECT H44 1 C14 CONECT H48 1 C21 CONECT H49 1 C22 CONECT H46 1 C19 CONECT H47 1 C20 CONECT H24 1 C24 CONECT H50 1 N25 CONECT H51 1 N25 CONECT H52 1 N26 CONECT H53 1 C27 CONECT H57 1 C29 CONECT H59 1 C29 CONECT H58 1 C29 CONECT H54 1 C28 CONECT H55 1 C28 CONECT H56 1 C28 END HET AF4 61 HETNAM AF4 2,4-BIS{[4-(N-ISOPORPYL)DIAMINOMETHYL]PHENYL}FURAN FORMUL AF4 C24 H32 N4 O1 RESIDUE AF5 47 CONECT N01 3 C02 C05 C13 CONECT C02 4 N01 C03 C04 H021 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C02 C03 H041 H042 CONECT C05 3 N01 C06 H051 CONECT C06 3 C05 C07 C10 CONECT C07 3 C06 O08 O09 CONECT O08 2 C07 H1 CONECT O09 1 C07 CONECT C10 3 C06 O11 C12 CONECT O11 1 C10 CONECT C12 3 C10 C13 C27 CONECT C13 3 N01 C12 C14 CONECT C14 3 C13 C15 C24 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 N19 C22 H181 CONECT N19 3 C18 C20 C24 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C18 C21 N23 H221 CONECT N23 3 C22 H231 H232 CONECT C24 3 C14 N19 C25 CONECT C25 3 C24 F26 C27 CONECT F26 1 C25 CONECT C27 3 C12 C25 H271 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H1 1 O08 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H271 1 C27 END HET AF5 47 HETNAM AF5 (7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8 HETNAM 2 AF5 ,9,10-hexahydro-1H-pyrrolo[1',2':1,7]azepino[2,3-h]quin HETNAM 3 AF5 oline-2-carboxylic acid FORMUL AF5 C20 H20 F1 N3 O3 RESIDUE AF8 70 CONECT C21 3 O22 C22 N20 CONECT O22 1 C21 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 O27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT O27 2 C26 HO27 CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C1 3 N1 C4 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 C3 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C7 CONECT C3 3 O1 C2 C4 CONECT C4 3 C1 C3 H4 CONECT C5 3 S1 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 N11 C5 O9 O10 CONECT O9 1 S8 CONECT O10 1 S8 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET AF8 70 HETNAM AF8 3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-( HETNAM 2 AF8 1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylb HETNAM 3 AF8 utan-2-yl}benzamide FORMUL AF8 C28 H31 N3 O6 S2 RESIDUE AFA 39 CONECT N 3 CA C1 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT HXT 1 OXT CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AFA 39 HETNAM AFA N-[7-METHYL-OCT-2,4-DIENOYL]ASPARAGINE FORMUL AFA C13 H20 N2 O4 RESIDUE AFB 44 CONECT OC7 2 C7 HO7 CONECT C7 4 OC7 C8 C6 HC7 CONECT C8 4 C7 C9 H81 H82 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C9 C4 H5 CONECT C9 4 C8 C5 C10 H9 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 O16 H15 CONECT C16 4 C15 H161 H162 H163 CONECT O16 2 C15 C1 CONECT C1 3 O16 OC1 C2 CONECT OC1 1 C1 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 4 C5 C3 OC4 HC4 CONECT OC4 2 C4 HO4 CONECT HO7 1 OC7 CONECT HC7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H21 1 C2 CONECT H31 1 C3 CONECT HC4 1 C4 CONECT HO4 1 OC4 END HET AFB 44 HETSYN AFB BREFELDIN A HETNAM AFB 1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-M HETNAM 2 AFB ETHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE FORMUL AFB C16 H24 O4 RESIDUE AFC 49 CONECT N 3 CA H H2 CONECT CA 4 N CB CG HA CONECT CB 4 CA CD HB2 HB3 CONECT C 3 O CG OXT CONECT O 1 C CONECT CD 4 CB CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CE CI HF1 HF2 CONECT CI 4 CF CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CK CM HL1 HL2 CONECT CM 4 CL CN2 CN1 HM CONECT CN2 4 CM HN21 HN22 HN23 CONECT CN1 4 CM CO1 HN11 HN12 CONECT CO1 4 CN1 HO11 HO12 HO13 CONECT CG 4 CA C HG1 HG2 CONECT H 1 N CONECT HA 1 CA CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL1 1 CL CONECT HL2 1 CL CONECT HM 1 CM CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 CONECT HN11 1 CN1 CONECT HN12 1 CN1 CONECT HO11 1 CO1 CONECT HO12 1 CO1 CONECT HO13 1 CO1 CONECT OXT 2 C HXT CONECT H2 1 N CONECT HXT 1 OXT END HET AFC 49 HETNAM AFC (3R,12R)-3-amino-12-methyltetradecanoic acid FORMUL AFC C15 H31 N1 O2 RESIDUE AFD 24 CONECT C1 4 C2 O4 O6 H1 CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 C3 C5 O3 H4 CONECT C5 4 C4 C6 O4 H5 CONECT C6 4 C5 O5 H6 H7 CONECT O1 2 C2 H8 CONECT O2 2 C3 H9 CONECT O3 2 C4 H10 CONECT O4 2 C1 C5 CONECT O5 2 C6 H11 CONECT O6 2 C1 H12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 O1 CONECT H9 1 O2 CONECT H10 1 O3 CONECT H11 1 O5 CONECT H12 1 O6 END HET AFD 24 HETNAM AFD alpha-D-allopyranose FORMUL AFD C6 H12 O6 RESIDUE AFE 51 CONECT O9 2 C23 HO9 CONECT C23 4 O9 C22 C24 H23 CONECT C22 4 C23 O22 C21 H22 CONECT O22 2 C22 HO22 CONECT C24 4 C23 O61 C25 H24 CONECT O61 2 C24 HO61 CONECT C25 4 C24 C51 O7 H25 CONECT C51 4 C25 H512 H513 H511 CONECT O7 2 C25 C21 CONECT C21 4 C22 O7 O8 H21 CONECT O8 2 C21 C3 CONECT C3 3 O8 C4 C2 CONECT C4 3 C3 O2 C10 CONECT O2 1 C4 CONECT C2 3 C3 C11 O1 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O5 C15 CONECT O5 2 C14 HO5 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1 2 C2 C9 CONECT C9 3 O1 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 O4 C6 CONECT O4 2 C7 HO4 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 O3 CONECT C10 3 C4 C9 C5 CONECT O3 2 C5 HO3 CONECT HO9 1 O9 CONECT H23 1 C23 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H24 1 C24 CONECT HO61 1 O61 CONECT H25 1 C25 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H511 1 C51 CONECT H21 1 C21 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO5 1 O5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H8 1 C8 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HO3 1 O3 END HET AFE 51 HETSYN AFE afzelin, kaempherol 3-O-alpha-rhamnoside HETNAM AFE 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl HETNAM 2 AFE 6-deoxy-alpha-L-mannopyranoside FORMUL AFE C21 H20 O10 RESIDUE AFF 30 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 C40 HN2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C11 H4 CONECT C5 3 C6 C12 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 4 C10 C13 HD HU CONECT C10 3 C1 C9 C11 CONECT C11 3 C4 C10 C12 CONECT C12 3 C5 C11 C13 CONECT C13 3 C8 C9 C12 CONECT C40 3 N2 O40 C31 CONECT O40 1 C40 CONECT C31 4 C40 H33 H31 H32 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HD 1 C9 CONECT HU 1 C9 CONECT H33 1 C31 CONECT H31 1 C31 CONECT H32 1 C31 END HET AFF 30 HETNAM AFF 2-ACETYLAMINOFLUORENE-3-YL FORMUL AFF C15 H13 N1 O1 RESIDUE AFG 60 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 N29 CONECT C31 3 C32 C36 H31 CONECT C32 3 C31 C33 N29 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C37 CONECT C35 3 C34 C36 C39 CONECT C36 3 C31 C35 H36 CONECT C37 4 C34 C38 H371 H372 CONECT C38 3 C37 C39 C40 CONECT C39 3 C35 C38 C43 CONECT C40 3 C38 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C39 C42 H43 CONECT N29 3 C8 C32 H29 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H29 1 N29 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET AFG 60 HETNAM AFG N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-AMINOFLUORENE FORMUL AFG C23 H23 N6 O7 P1 RESIDUE AFH 66 CONECT N9 3 C8 C4 C1D CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1D 4 N9 C2D O4D H1D CONECT C2D 4 C1D O2' C3D H2D CONECT O2' 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3A CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' F H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' C7' O6' H6' CONECT C7' 4 C6' O7' H7'1 H7'2 CONECT F 1 C2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT O7' 2 C7' HO7' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2' CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3A 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT HO7' 1 O7' END HET AFH 66 HETSYN AFH [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT HETSYN 2 AFH ETRAHYDROFURAN-2-YL]METHYL (2S,3R,4S,5S,6R)-6-[(1S)-1,2 HETSYN 3 AFH -DIHYDROXYETHYL]-3-FLUORO-4,5-DIHYDROXYTETRAHYDRO-2H-PY HETSYN 4 AFH RAN-2-YL DIHYDROGEN DIPHOSPHATE HETNAM AFH ADENOSINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO HEPTOSE FORMUL AFH C17 H26 F1 N5 O15 P2 RESIDUE AFI 45 CONECT O1 1 C1 CONECT O2 2 C4 H2 CONECT C1 3 O1 C2 C9 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 O6 CONECT C4 3 O2 C3 C10 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 HA CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT O6 2 C3 H6 CONECT C11 4 C12 C16 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C2 C11 C15 CONECT CL 1 C20 CONECT C17 3 C13 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 CL C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H2 1 O2 CONECT H5 1 C5 CONECT HA 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET AFI 45 HETNAM AFI 2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE]-3,4-DIHYDROXY-1(2 HETNAM 2 AFI H)-NAPHTHALENONE FORMUL AFI C22 H19 Cl1 O3 RESIDUE AFJ 82 CONECT S1 2 C2 C79 CONECT C2 4 S1 C5 H2 H2A CONECT C5 4 C2 C8 H5 H5A CONECT C8 4 C5 N10 C30 H8 CONECT N10 3 C8 C12 HN10 CONECT C12 3 N10 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 C17 H14 H14A CONECT C17 4 C14 C20 H17 H17A CONECT C20 4 C17 C22 C26 H20 CONECT C22 4 C20 H22 H22A H22B CONECT C26 4 C20 H26 H26A H26B CONECT C30 3 C8 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C34 HN32 CONECT C34 4 N32 C36 C66 H34 CONECT C36 4 C34 O38 C40 H36 CONECT O38 2 C36 HO38 CONECT C40 4 C36 C43 H40 H40A CONECT C43 4 C40 C45 C49 H43 CONECT C45 4 C43 H45 H45A H45B CONECT C49 3 C43 O50 N51 CONECT O50 1 C49 CONECT N51 3 C49 C53 HN51 CONECT C53 4 N51 C56 H53 H53A CONECT C56 4 C53 C59 H56 H56A CONECT C59 4 C56 C62 H59 H59A CONECT C62 4 C59 H62 H62A H62B CONECT C66 4 C34 C69 H66 H66A CONECT C69 4 C66 C71 C75 H69 CONECT C71 4 C69 H71 H71A H71B CONECT C75 4 C69 H75 H75A H75B CONECT C79 4 S1 H79 H79A H79B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HN32 1 N32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT HO38 1 O38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT HN51 1 N51 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H62B 1 C62 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H69 1 C69 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H71B 1 C71 CONECT H75 1 C75 CONECT H75A 1 C75 CONECT H75B 1 C75 CONECT H79 1 C79 CONECT H79A 1 C79 CONECT H79B 1 C79 END HET AFJ 82 HETSYN AFJ (2R,4S,5S)-4-Hydroxy-2,7-dimethyl-5-[(S)-2-(4-methyl-pe HETSYN 2 AFJ ntanoylamino)-4-methylsulfanyl-butyrylamino]-octanoic a HETSYN 3 AFJ cid butylamide HETNAM AFJ (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-meth HETNAM 2 AFJ ylpentanoyl)-L-methionyl]amino}octanamide FORMUL AFJ C25 H49 N3 O4 S1 RESIDUE AFL 23 CONECT C1 4 C2 O1L O5 H1 CONECT C2 4 C1 C3 O2 HA CONECT C3 4 C2 C4 O3 HB CONECT C4 4 C3 C5 O4 HC CONECT C5 4 C4 C6 O5 HD CONECT C6 4 C5 HA1 HB2 HC3 CONECT O2 2 C2 H2 CONECT O3 2 C3 H3 CONECT O4 2 C4 H4 CONECT O1L 2 C1 HE CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT HA 1 C2 CONECT HB 1 C3 CONECT HC 1 C4 CONECT HD 1 C5 CONECT HA1 1 C6 CONECT HB2 1 C6 CONECT HC3 1 C6 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 O4 CONECT HE 1 O1L END HET AFL 23 HETNAM AFL ALPHA-L-FUCOSE FORMUL AFL C6 H12 O5 RESIDUE AFN 38 CONECT C8A 4 C9 O7 H8A2 H8A CONECT C9 4 C8A O9 C9A H9 CONECT O9 2 C9 HO9 CONECT C9A 4 C9 C9B C6A H9A CONECT C9B 3 C9A C5A C10 CONECT O7 2 C8A C6A CONECT C6A 4 C9A O7 O6A H6A CONECT O6A 2 C6A C5A CONECT C5A 3 C9B O6A C5B CONECT C5B 3 C5A C4B H5B CONECT C4B 3 C5B O4 C4A CONECT O4 2 C4B CM CONECT CM 4 O4 HM1 HM2 HM3 CONECT C4A 3 C4B C10 C3A CONECT C10 3 C9B C4A O10 CONECT O10 2 C10 C11 CONECT C11 3 O10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C11 C3A C1 CONECT C3A 3 C4A C12 C3 CONECT C3 4 C3A C2A H31 H32 CONECT C2A 4 C3 C1 H2A1 H2A2 CONECT C1 3 C12 C2A O1 CONECT O1 1 C1 CONECT H8A2 1 C8A CONECT H8A 1 C8A CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H9A 1 C9A CONECT H6A 1 C6A CONECT H5B 1 C5B CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A END HET AFN 38 HETNAM AFN 8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1 FORMUL AFN C17 H14 O7 RESIDUE AFO 44 CONECT C1 4 O1 C2 O4 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 C5 HO5 CONECT C1' 4 O1 C2' H1' H1'A CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' C4' H3' H3'A CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' H5' H5'A CONECT C6' 4 C5' C7' H6' H6'A CONECT C7' 4 C6' C8' H7' H7'A CONECT C8' 4 C7' H8' H8'A H8'B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' END HET AFO 44 HETNAM AFO octyl alpha-D-arabinofuranoside FORMUL AFO C13 H26 O5 RESIDUE AFP 34 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P6 CONECT P6 4 O6 O4P O5P O6P CONECT O4P 1 P6 CONECT O5P 2 P6 HOP5 CONECT O6P 2 P6 HOP6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET AFP 34 HETNAM AFP ALPHA FRUCTOSE 1,6-DIPHOSPHATE FORMUL AFP C6 H14 O12 P2 RESIDUE AFQ 51 CONECT C2 3 O16 N3 C1 CONECT O16 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N17 N5 CONECT N17 3 C4 HN17 HN1A CONECT N5 2 C4 C6 CONECT C6 3 N5 C10 C1 CONECT C10 3 C6 C18 C9 CONECT C18 4 C10 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 C21 HN20 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C26 C23 H22 CONECT C26 4 C22 C25 H26 H26A CONECT C25 4 C26 C24 H25 H25A CONECT C24 4 C25 C23 H24 H24A CONECT C23 4 C22 C24 H23 H23A CONECT C9 3 C10 N11 C8 CONECT N11 2 C9 C12 CONECT C12 3 N11 N14 N13 CONECT N14 3 C12 C15 HN14 CONECT C15 4 N14 H15 H15A H15B CONECT N13 3 C12 C8 HN13 CONECT C8 3 C9 N13 C7 CONECT C7 3 C8 C1 H7 CONECT C1 3 C2 C6 C7 CONECT HN3 1 N3 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN13 1 N13 CONECT H7 1 C7 END HET AFQ 51 HETNAM AFQ 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methyl HETNAM 2 AFQ amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one FORMUL AFQ C18 H25 N7 O1 RESIDUE AFR 21 CONECT F1 1 C5 CONECT C5 4 F1 C4 C6 O5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 H6 CONECT O5 2 C5 C1 CONECT C1 4 O5 C2 H11 H12 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 C3 HO3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H6 1 O6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO3 1 O3 END HET AFR 21 HETNAM AFR 2-OXO-1,2,DIDEOXY-5F-D-GLUCOPYRANOSE FORMUL AFR C6 H9 F1 O5 RESIDUE AFS 25 CONECT O1 1 C1 CONECT N1 3 CA1 H1 H2 CONECT CA1 4 N1 C1 CB1 H4 CONECT C1 3 O1 CA1 N2 CONECT CB1 4 CA1 H5 H6 H7 CONECT N2 3 C1 CA2 H8 CONECT CA2 4 N2 CB2 P H9 CONECT CB2 4 CA2 H10 H11 H12 CONECT P 4 CA2 O21 O22 O23 CONECT O21 2 P H13 CONECT O22 2 P H14 CONECT O23 1 P CONECT H1 1 N1 CONECT H2 1 N1 CONECT H4 1 CA1 CONECT H5 1 CB1 CONECT H6 1 CB1 CONECT H7 1 CB1 CONECT H8 1 N2 CONECT H9 1 CA2 CONECT H10 1 CB2 CONECT H11 1 CB2 CONECT H12 1 CB2 CONECT H13 1 O21 CONECT H14 1 O22 END HET AFS 25 HETSYN AFS Alafosfalin HETNAM AFS N-[(1R)-1-phosphonoethyl]-L-alaninamide FORMUL AFS C5 H13 N2 O4 P1 RESIDUE AFT 35 CONECT C8A 3 O7 C9 H8A1 CONECT C9B 3 C5A C10 C9A CONECT O7 2 C8A C6A CONECT C6A 4 O7 O6A C9A H6A CONECT O6A 2 C6A C5A CONECT C5A 3 C9B O6A C5B CONECT C5B 3 C5A C4B H5B CONECT C4B 3 C5B O4 C4A CONECT O4 2 C4B CM CONECT CM 4 O4 HM1C HM2C HM3C CONECT C4A 3 C4B C10 C3A CONECT C10 3 C9B C4A O10 CONECT O10 2 C10 C11 CONECT C11 3 O10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C11 C3A C1 CONECT C3A 3 C4A C12 C3 CONECT C3 4 C3A C2A H31C H32C CONECT C2A 4 C3 C1 H2A1 H2A2 CONECT C9A 4 C9B C6A C9 H9A CONECT C1 3 C12 C2A O1 CONECT C9 3 C8A C9A H91C CONECT O1 1 C1 CONECT H8A1 1 C8A CONECT H91C 1 C9 CONECT H9A 1 C9A CONECT H6A 1 C6A CONECT H5B 1 C5B CONECT HM1C 1 CM CONECT HM2C 1 CM CONECT HM3C 1 CM CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A END HET AFT 35 HETNAM AFT AFLATOXIN B1 FORMUL AFT C17 H12 O6 RESIDUE AFX 30 CONECT C1 4 O1 C4' H1 H1A CONECT F1 1 C5' CONECT N1 2 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' C5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 3 C2' O3' C4' CONECT O3' 1 C3' CONECT C4' 3 C1 C3' C5' CONECT C5' 3 F1 C1' C4' CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET AFX 30 HETNAM AFX (4S,5S)-4-(6-amino-9H-purin-9-yl)-3-fluoro-5-hydroxy-2- HETNAM 2 AFX (hydroxymethyl)cyclopent-2-en-1-one FORMUL AFX C11 H10 F1 N5 O3 RESIDUE AFZ 39 CONECT N1 3 C2 H24 H25 CONECT C2 3 N1 N3 C4 CONECT N3 2 C2 H27 CONECT C4 3 C2 C7 C5 CONECT C7 3 C4 C8 H30 CONECT C8 3 C7 C9 H31 CONECT C5 3 C4 C6 H28 CONECT C6 3 C5 C9 H29 CONECT C9 3 C8 C6 C10 CONECT C10 3 C9 C13 O11 CONECT C13 3 C10 C14 H33 CONECT O11 2 C10 C12 CONECT C12 3 O11 C14 H32 CONECT C14 3 C13 C12 C15 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H34 CONECT C17 3 C16 C20 H35 CONECT C20 3 C17 C21 C19 CONECT C21 3 C20 N22 N23 CONECT N22 3 C21 H39 H38 CONECT N23 2 C21 H41 CONECT C19 3 C20 C18 H37 CONECT C18 3 C15 C19 H36 CONECT H24 1 N1 CONECT H25 1 N1 CONECT H27 1 N3 CONECT H30 1 C7 CONECT H31 1 C8 CONECT H28 1 C5 CONECT H29 1 C6 CONECT H33 1 C13 CONECT H32 1 C12 CONECT H34 1 C16 CONECT H35 1 C17 CONECT H39 1 N22 CONECT H38 1 N22 CONECT H41 1 N23 CONECT H37 1 C19 CONECT H36 1 C18 END HET AFZ 39 HETNAM AFZ 2,4-BIS(4-AMIDINOPHENYL)FURAN FORMUL AFZ C18 H16 N4 O1 RESIDUE AG 1 END HET AG 1 HETNAM AG SILVER ION FORMUL AG Ag1 1+ RESIDUE AG0 74 CONECT O19 1 C17 CONECT C17 3 O19 C18 O16 CONECT C18 3 C17 C13 C1 CONECT C13 3 C18 O20 C14 CONECT O20 2 C13 H38 CONECT C1 4 C18 C9 H1 H1A CONECT C9 3 C1 N8 N10 CONECT N8 2 C9 N5 CONECT N10 2 C9 C4 CONECT C4 3 N10 N5 N3 CONECT N5 3 N8 C4 C6 CONECT C6 3 N5 C7 C12 CONECT C7 3 C6 C2 H7 CONECT C12 4 C6 H12 H12A H12B CONECT N3 2 C4 C2 CONECT C2 3 C7 N3 C11 CONECT C11 4 C2 H11 H11A H11B CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 C27 C21 CONECT C14 4 C13 C15 H14 H14A CONECT C27 4 C15 C23 C26 H27 CONECT C23 4 C27 C24 H23 H23A CONECT C26 4 C27 C25 H26 H26A CONECT C25 4 C26 C24 H25 H25A CONECT C24 4 C23 C25 H24 H24A CONECT C21 4 C15 C22 H21 H21A CONECT C22 4 C21 C29 H22 H22A CONECT C29 3 C22 C30 C28 CONECT C30 3 C29 C31 H30 CONECT C28 3 C29 C33 H28 CONECT C33 3 C28 C34 N32 CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 H35 H35A H35B CONECT N32 2 C33 C31 CONECT C31 3 C30 N32 C36 CONECT C36 4 C31 C37 H36 H36A CONECT C37 4 C36 H37 H37A H37B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H27 1 C27 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 O20 END HET AG0 74 HETNAM AG0 (6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl] HETNAM 2 AG0 -3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)m HETNAM 3 AG0 ethyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one FORMUL AG0 C29 H37 N5 O3 RESIDUE AG1 57 CONECT C26 3 C25 C27 O2 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C28 N19 CONECT C28 3 C23 C27 C29 CONECT C27 3 C26 C28 H27 CONECT C22 3 C29 C40 N19 CONECT C29 3 C28 C22 C30 CONECT C40 3 C22 C34 N21 CONECT C34 3 C40 C33 C36 CONECT C33 3 C34 C30 C32 CONECT C30 3 C29 C33 C31 CONECT C31 3 C30 N20 O41 CONECT C38 3 C37 N21 H38 CONECT C37 3 C38 C36 F5 CONECT C36 3 C34 C37 H36 CONECT C32 3 C33 N20 O1 CONECT F5 1 C37 CONECT N21 3 C40 C38 RU CONECT N19 3 C23 C22 RU CONECT N20 3 C31 C32 H20 CONECT O2 2 C26 H2 CONECT O1 1 C32 CONECT O41 1 C31 CONECT RU 4 N21 N19 C12 C14 CONECT C12 2 RU O13 CONECT O13 1 C12 CONECT C18 3 C14 C17 H18 CONECT C14 4 RU C18 C15 C3 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H16 CONECT C17 3 C18 C16 H171 CONECT C3 3 C14 N4 O9 CONECT C10 4 C6 H101 H102 H103 CONECT C6 4 C10 C7 N4 H6 CONECT C7 3 C6 O8 O11 CONECT N4 3 C3 C6 H4 CONECT O9 1 C3 CONECT O8 2 C7 H8 CONECT O11 1 C7 CONECT H20 1 N20 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H2 1 O2 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H151 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H4 1 N4 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 O8 END HET AG1 57 HETNAM AG1 RUTHENIUM PYRIDOCARBAZOLE FORMUL AG1 C27 H17 F1 N4 O7 Ru1 2+ RESIDUE AG2 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE1 CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET AG2 23 HETSYN AG2 (4-AMINOBUTYL)GUANIDINE HETNAM AG2 AGMATINE FORMUL AG2 C5 H14 N4 RESIDUE AG3 34 CONECT N 3 CA C7 HN CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HNH2 CONECT C7 4 N C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HNH2 1 NH2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET AG3 34 HETSYN AG3 N1-aminopropylagmatine HETNAM AG3 1-{4-[(3-aminopropyl)amino]butyl}guanidine FORMUL AG3 C8 H21 N5 RESIDUE AG4 44 CONECT O14 1 C1 CONECT C1 3 O14 N15 C6 CONECT N15 3 C1 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C19 H17 H17A CONECT C19 4 C17 O18 H19 H19A CONECT O18 2 C19 C20 CONECT C20 4 O18 H20 H20A H20B CONECT C6 3 C1 C7 C5 CONECT C7 3 C6 C2 H7 CONECT C5 3 C6 N4 S10 CONECT N4 2 C5 C3 CONECT C3 3 N4 C2 H3 CONECT C2 3 C7 C3 S8 CONECT S8 4 C2 O12 O11 N9 CONECT O12 1 S8 CONECT O11 1 S8 CONECT N9 3 S8 HN9 HN9A CONECT S10 2 C5 C13 CONECT C13 3 S10 C21 C25 CONECT C21 3 C13 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C13 C24 H25 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H7 1 C7 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET AG4 44 HETNAM AG4 N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyrid HETNAM 2 AG4 ine-3-carboxamide FORMUL AG4 C16 H19 N3 O4 S2 RESIDUE AG5 47 CONECT O14 1 C1 CONECT C1 3 O14 N15 C6 CONECT N15 3 C1 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 3 C17 C24 C28 CONECT C24 3 C18 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C18 C27 H28 CONECT C6 3 C1 C7 C5 CONECT C7 3 C6 C2 H7 CONECT C5 3 C6 N4 S10 CONECT N4 2 C5 C3 CONECT C3 3 N4 C2 H3 CONECT C2 3 C7 C3 S8 CONECT S8 4 C2 O11 O12 N9 CONECT O11 1 S8 CONECT O12 1 S8 CONECT N9 3 S8 HN9 HN9A CONECT S10 2 C5 C13 CONECT C13 3 S10 C19 C23 CONECT C19 3 C13 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C13 C22 H23 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H7 1 C7 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET AG5 47 HETNAM AG5 N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridin HETNAM 2 AG5 e-3-carboxamide FORMUL AG5 C20 H19 N3 O3 S2 RESIDUE AG6 84 CONECT N2 3 C7 C8 HN2 CONECT N3 3 C10 C11 HN3 CONECT O5 1 C7 CONECT O6 1 C10 CONECT C7 3 N2 O5 C241 CONECT O7 1 C23 CONECT C8 4 N2 C9 C10 H8 CONECT C9 4 C8 C26 H19 H29 CONECT C10 3 N3 O6 C8 CONECT C11 4 N3 C12 C15 H11 CONECT C12 4 C11 C13 H112 H212 CONECT C13 4 C12 C14 H113 H213 CONECT C14 4 C13 H114 H214 H314 CONECT C15 3 C11 C22 H115 CONECT C22 3 C15 C23 H122 CONECT C23 3 O7 C22 C30 CONECT C24 3 C25 C26 H24 CONECT C25 3 C24 C27 H25 CONECT C26 3 C9 C24 C28 CONECT C27 3 C25 C29 H27 CONECT C28 3 C26 C29 H28 CONECT C29 3 C27 C28 H29A CONECT C30 3 C23 C31 C32 CONECT C31 3 C30 C33 H31 CONECT C32 3 C30 C34 H32 CONECT C33 3 C31 C35 H33 CONECT C34 3 C32 C35 H34 CONECT C35 3 C33 C34 H35 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT C241 4 C7 N31 C251 H241 CONECT H8 1 C8 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H11 1 C11 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H314 1 C14 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT N31 3 C241 H291 C281 CONECT C251 4 C241 C261 H251 H26 CONECT H241 1 C241 CONECT C261 4 C251 H271 C271 H281 CONECT H251 1 C251 CONECT H26 1 C251 CONECT H271 1 C261 CONECT C271 3 C261 O4 O51 CONECT H281 1 C261 CONECT O4 2 C271 H30 CONECT O51 1 C271 CONECT H291 1 N31 CONECT C281 3 N31 O61 O71 CONECT H30 1 O4 CONECT O61 2 C281 C291 CONECT O71 1 C281 CONECT C291 4 O61 H311 H321 C301 CONECT H311 1 C291 CONECT H321 1 C291 CONECT C301 3 C291 C311 C351 CONECT C311 3 C301 C321 H351 CONECT C321 3 C311 C331 H36 CONECT C331 3 C321 C341 H37 CONECT C341 3 C331 C351 H38 CONECT C351 3 C301 C341 H39 CONECT H115 1 C15 CONECT H122 1 C22 CONECT H351 1 C311 CONECT H36 1 C321 CONECT H37 1 C331 CONECT H38 1 C341 CONECT H39 1 C351 END HET AG6 84 HETNAM AG6 N-[(benzyloxy)carbonyl]-L-alpha-glutamyl-N-[(1S)-4-oxo- HETNAM 2 AG6 4-phenyl-1-propylbut-2-en-1-yl]-L-phenylalaninamide FORMUL AG6 C35 H39 N3 O7 RESIDUE AG7 84 CONECT C01 3 C02 O03 C57 CONECT C02 4 C01 C04 H2 H3 CONECT O03 1 C01 CONECT C04 4 C02 C05 C47 H27 CONECT C05 4 C04 C06 H28 H29 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H30 CONECT C08 3 C07 C09 H31 CONECT C09 3 C08 C10 F1 CONECT C10 3 C09 C11 H33 CONECT C11 3 C06 C10 H34 CONECT N12 3 C13 C47 H49 CONECT C13 4 N12 C14 C19 H91 CONECT C14 4 C13 C15 H35 H36 CONECT C15 4 C14 C16 C84 H94 CONECT C16 3 C15 N17 O18 CONECT N17 3 C16 C83 H39 CONECT O18 1 C16 CONECT C19 4 C13 C20 H191 H192 CONECT C20 4 C19 C21 H41 H42 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 C50 CONECT O23 1 C21 CONECT C47 3 C04 N12 O48 CONECT O48 1 C47 CONECT C50 4 O22 C53 H51 H52 CONECT C53 4 C50 H53 H54 H56 CONECT C57 4 C01 N58 C78 H77 CONECT N58 3 C57 C59 H61 CONECT C59 3 N58 O60 C1 CONECT O60 1 C59 CONECT C78 4 C57 C81 C82 H79 CONECT C81 4 C78 H82 H84 H85 CONECT F1 1 C09 CONECT C82 4 C78 H86 H87 H88 CONECT C83 4 N17 C84 H89 H90 CONECT C84 4 C15 C83 H92 H93 CONECT C1 3 C59 C2 N5 CONECT C2 3 C1 C3 H8 CONECT C3 3 C2 O4 C4 CONECT O4 2 C3 N5 CONECT N5 2 C1 O4 CONECT C4 4 C3 H5 H6 H7 CONECT H2 1 C02 CONECT H3 1 C02 CONECT H27 1 C04 CONECT H28 1 C05 CONECT H29 1 C05 CONECT H30 1 C07 CONECT H31 1 C08 CONECT H33 1 C10 CONECT H34 1 C11 CONECT H49 1 N12 CONECT H91 1 C13 CONECT H35 1 C14 CONECT H36 1 C14 CONECT H94 1 C15 CONECT H39 1 N17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H41 1 C20 CONECT H42 1 C20 CONECT H51 1 C50 CONECT H52 1 C50 CONECT H53 1 C53 CONECT H54 1 C53 CONECT H56 1 C53 CONECT H77 1 C57 CONECT H61 1 N58 CONECT H79 1 C78 CONECT H82 1 C81 CONECT H84 1 C81 CONECT H85 1 C81 CONECT H86 1 C82 CONECT H87 1 C82 CONECT H88 1 C82 CONECT H89 1 C83 CONECT H90 1 C83 CONECT H92 1 C84 CONECT H93 1 C84 CONECT H8 1 C2 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C4 END HET AG7 84 HETSYN AG7 RUPINTRIVIR, bound form HETNAM AG7 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE- HETNAM 2 AG7 3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRRO HETNAM 3 AG7 LIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER FORMUL AG7 C31 H41 F1 N4 O7 RESIDUE AG8 66 CONECT C01 4 C02 S21 H01 H01A CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 C16 CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 C06 H05 H05A CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 C17 CONECT C08 4 C07 C09 H08 H08A CONECT C09 4 C08 C10 H09 H09A CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 C18 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 C19 C20 CONECT C16 4 C03 H16 H16A H16B CONECT C17 4 C07 H17 H17A H17B CONECT C18 4 C11 H18 H18A H18B CONECT C19 4 N15 H19 H19A H19B CONECT C20 4 N15 H20 H20A H20B CONECT S21 2 C01 P22 CONECT P22 4 S21 O23 O26 O27 CONECT O23 2 P22 P24 CONECT P24 4 O23 O25 O28 O29 CONECT O25 2 P24 H35 CONECT O26 2 P22 H36 CONECT O27 1 P22 CONECT O28 2 P24 H37 CONECT O29 1 P24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H35 1 O25 CONECT H36 1 O26 CONECT H37 1 O28 END HET AG8 66 HETNAM AG8 S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetra HETNAM 2 AG8 deca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate FORMUL AG8 C19 H37 N1 O6 P2 S1 RESIDUE AG9 59 CONECT P 4 OP1 OP2 OP3 O5' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CA HN2 CONECT N3 2 C2 C4 CONECT C4 4 N3 N4 C5 H4 CONECT N4 3 C4 H1N4 H2N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA 4 N2 CB H1A H2A CONECT CB 4 CA CG H1B H2B CONECT CD 4 NE CG H1D H2D CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD H1G H2G CONECT CZ 4 NE NH1 NH2 HZ CONECT C1' 4 N1 C2' O4' H1' CONECT OP1 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H15' H25' CONECT O5' 2 P C5' CONECT NH1 3 CZ H1H1 H2H1 CONECT NH2 3 CZ H1H2 H2H2 CONECT HN2 1 N2 CONECT H1N4 1 N4 CONECT H2N4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1A 1 CA CONECT H2A 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT H1D 1 CD CONECT H2D 1 CD CONECT HNE 1 NE CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H1H1 1 NH1 CONECT H2H1 1 NH1 CONECT H1H2 1 NH2 CONECT H2H2 1 NH2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HZ 1 CZ CONECT H4 1 C4 END HET AG9 59 HETNAM AG9 AGMATIDINE FORMUL AG9 C14 H30 N7 O7 P1 RESIDUE AGA 66 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O5 H31 H32 CONECT P1 4 O3 O4 O5 O6 CONECT O3 1 P1 CONECT O4 1 P1 CONECT O5 2 C3 P1 CONECT O6 2 P1 C4 CONECT C4 4 O6 C5 H41 H42 CONECT C5 4 C4 C6 O9 H5 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C7 CONECT C7 3 O7 O8 C8 CONECT O8 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT O9 2 C5 C12 CONECT C12 3 O9 O10 C13 CONECT O10 1 C12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET AGA 66 HETSYN AGA PHOSPHATIDYL GLYCEROL HETNAM AGA (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETNAM 2 AGA ORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE FORMUL AGA C19 H36 O10 P1 1- RESIDUE AGB 52 CONECT C1 4 C2 C3 C4 H1 CONECT C2 4 C1 C6 H21 H22 CONECT C3 4 C1 C10 H31 H32 CONECT C4 4 C1 C7 H41 H42 CONECT C5 4 C6 C7 H51 H52 CONECT C6 4 C2 C5 C8 H6 CONECT C7 4 C4 C5 C9 H7 CONECT C8 4 C6 C10 H81 H82 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C3 C8 C9 N2 CONECT N1 3 C12 C11 HN1 CONECT C12 3 N1 N2 O1 CONECT N2 3 C10 C12 HN2 CONECT O1 1 C12 CONECT C11 4 N1 C14 H111 H112 CONECT C13 3 C14 C18 H13 CONECT C14 3 C11 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N3 CONECT C18 3 C13 C17 H18 CONECT N3 3 C17 C19 HN3 CONECT N4 2 C19 HN4 CONECT C19 3 N3 N4 N5 CONECT N5 3 C19 HN51 HN52 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET AGB 52 HETNAM AGB N-(1-ADAMANTYL)-N'-(4-GUANIDINOBENZYL)UREA FORMUL AGB C19 H27 N5 O1 RESIDUE AGC 24 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET AGC 24 HETNAM AGC ALPHA-D-GLUCOSE FORMUL AGC C6 H12 O6 RESIDUE AGD 27 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 O6 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA N9 HB HBA CONECT N9 3 C4 CB C8 CONECT N3 2 C2 C4 CONECT N2 3 C2 HN2 HN2A CONECT N1 3 C2 C6 HN1 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N1 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT HNA 1 N CONECT HXT 1 OXT END HET AGD 27 HETNAM AGD 3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-D-alanine FORMUL AGD C8 H10 N6 O3 RESIDUE AGE 37 CONECT N1 3 C10 C11 C12 CONECT C2 3 C1 C3 H2 CONECT N2 3 O1 C16 H151 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H6 CONECT O1 2 N2 H16 CONECT O2 1 C16 CONECT O3 1 C8 CONECT C1 3 C2 C6 H1 CONECT C3 3 C2 C4 H3 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 O3 C7 C9 CONECT C9 3 C8 C10 C13 CONECT C10 3 N1 C9 H10 CONECT C11 4 N1 H11 H11A H11B CONECT C12 3 N1 C13 C14 CONECT C13 3 C9 C12 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N2 O2 C15 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H151 1 N2 CONECT H16 1 O1 END HET AGE 37 HETSYN AGE APHA Compound 8; 3-(1-Methyl-4-phenylacetyl-1H-2-pyrrol HETSYN 2 AGE yl)-N-hydroxypropenamide HETNAM AGE (2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2 HETNAM 2 AGE -yl]prop-2-enamide FORMUL AGE C16 H16 N2 O3 RESIDUE AGF 57 CONECT C1 3 O1 O1A N2 CONECT O1 1 C1 CONECT O1A 2 C1 CB1 CONECT CB1 4 O1A CG1 HB11 HB12 CONECT CG1 3 CB1 CDB CDL CONECT CDB 3 CG1 CEB HD11 CONECT CDL 3 CG1 CEL HD12 CONECT CEB 3 CDB CZ1 HE11 CONECT CEL 3 CDL CZ1 HE12 CONECT CZ1 3 CEB CEL HZ1 CONECT C2 3 O2 CA2 N3 CONECT O2 1 C2 CONECT CA2 4 C2 CB2 N2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT N2 3 C1 CA2 HN2 CONECT CA3 4 N3 P3 HA31 HA32 CONECT N3 3 C2 CA3 HN3 CONECT P3 4 CA3 O1P O2P O3P CONECT O1P 1 P3 CONECT O2P 2 P3 HOP2 CONECT O3P 2 P3 CA4 CONECT CA4 4 O3P C4 CB4 HA4 CONECT C4 3 CA4 O41 O42 CONECT O41 1 C4 CONECT O42 2 C4 HO4 CONECT CB4 4 CA4 CG4 HB41 HB42 CONECT CG4 3 CB4 CDE CDO CONECT CDE 3 CG4 CEE HD41 CONECT CDO 3 CG4 CEO HD42 CONECT CEE 3 CDE CZ4 HE41 CONECT CEO 3 CDO CZ4 HE42 CONECT CZ4 3 CEE CEO HZ4 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD11 1 CDB CONECT HD12 1 CDL CONECT HE11 1 CEB CONECT HE12 1 CEL CONECT HZ1 1 CZ1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HN2 1 N2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN3 1 N3 CONECT HOP2 1 O2P CONECT HA4 1 CA4 CONECT HO4 1 O42 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HD41 1 CDE CONECT HD42 1 CDO CONECT HE41 1 CEE CONECT HE42 1 CEO CONECT HZ4 1 CZ4 END HET AGF 57 HETNAM AGF O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)ME HETNAM 2 AGF THYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE FORMUL AGF C21 H25 N2 O8 P1 RESIDUE AGG 66 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 S1 H41 H42 CONECT S1 4 C4 O1 O2 N CONECT O1 1 S1 CONECT O2 1 S1 CONECT N 3 S1 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ C11 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C11 4 OH C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C19 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C18 H18 CONECT C18 4 N18 C19 H181 H182 CONECT C19 4 C15 C18 H191 H192 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HXT 1 OXT CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 N18 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET AGG 66 HETSYN AGG N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE HETNAM AGG TIROFIBAN FORMUL AGG C22 H36 N2 O5 S1 RESIDUE AGH 159 CONECT C1 4 C2 O1A H11 H12 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H5 CONECT C4 4 C3 C5 O4 H6 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT O3 2 C3 HO3 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C6 C8 H71 H72 CONECT O4 2 C4 HO4 CONECT O1A 2 C1 C1A CONECT C1A 4 O1A O6A C2A H1A CONECT O6A 2 C1A C5M CONECT C5M 4 O6A C6A C4A H5M CONECT C6A 4 C5M O5A H6A1 H6A2 CONECT O5A 2 C6A H5A CONECT C4A 4 C5M O4A C3A H4A CONECT O4A 2 C4A H1 CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A H3 CONECT C2A 4 C1A C3A O2A H2A CONECT O2A 2 C2A H4 CONECT N2 3 C2 CAA HN2 CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB1 HAB2 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 4 CAS CAU HAT1 HAT2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 4 CAU CAW HAV1 HAV2 CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CAY HAX1 HAX2 CONECT CAY 4 CAX CAZ HAY1 HAY2 CONECT CAZ 4 CAY HAZ1 HAZ2 HAZ3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO4 1 O4 CONECT H1A 1 C1A CONECT H5M 1 C5M CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H5A 1 O5A CONECT H4A 1 C4A CONECT H1 1 O4A CONECT H3A 1 C3A CONECT H3 1 O3A CONECT H2A 1 C2A CONECT H4 1 O2A CONECT HN2 1 N2 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ END HET AGH 159 HETNAM AGH N-{(1S,2R,3S)-1-[(ALPHA-D-GALACTOPYRANOSYLOXY)METHYL]-2 HETNAM 2 AGH ,3-DIHYDROXYHEPTADECYL}HEXACOSANAMIDE FORMUL AGH C50 H99 N1 O9 RESIDUE AGI 30 CONECT CAG 3 CAE CAP HAG CONECT CAE 3 CAG CAM HAE CONECT CAM 3 CAE OAB CAF CONECT OAB 2 CAM HOAB CONECT CAF 3 CAM CAH HAF CONECT CAH 3 CAF CAP HAH CONECT CAP 3 CAG CAH CAQ CONECT CAQ 3 CAP OAL CAJ CONECT OAL 2 CAQ CAS CONECT CAJ 3 CAQ CAR HAJ CONECT CAR 3 CAJ OAA CAT CONECT OAA 1 CAR CONECT CAT 3 CAR CAS CAO CONECT CAS 3 OAL CAT CAK CONECT CAK 3 CAS CAN HAK CONECT CAN 3 CAK OAC CAI CONECT OAC 2 CAN HOAC CONECT CAI 3 CAN CAO HAI CONECT CAO 3 CAT CAI OAD CONECT OAD 2 CAO HOAD CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HOAB 1 OAB CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HOAC 1 OAC CONECT HAI 1 CAI CONECT HOAD 1 OAD END HET AGI 30 HETSYN AGI Apigenin HETNAM AGI 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one FORMUL AGI C15 H10 O5 RESIDUE AGK 22 CONECT O2 2 C4 H2 CONECT C4 4 O2 C3 C5 H4 CONECT C3 4 C4 O1 C2 H3 CONECT O1 2 C3 H1 CONECT C2 4 C3 N1 H21C H22C CONECT N1 3 C2 N HA CONECT C5 4 C4 C6 N H5 CONECT C6 4 C5 O H61C H62C CONECT O 2 C6 HB CONECT N 3 N1 C5 H CONECT H2 1 O2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H1 1 O1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HA 1 N1 CONECT H 1 N CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HB 1 O END HET AGK 22 HETSYN AGK AZA-GALACTO-FAGOMINE HETNAM AGK (3R,4S,5R)-3-(hydroxymethyl)-1,2-diazinane-4,5-diol FORMUL AGK C5 H12 N2 O3 RESIDUE AGL 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT N4 3 C4 HN41 HN42 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET AGL 24 HETNAM AGL 4,6-DIDEOXY-4-AMINO-ALPHA-D-GLUCOSE FORMUL AGL C6 H13 N1 O4 RESIDUE AGM 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE2 NE1 HD CONECT CE2 4 CD HE21 HE22 HE23 CONECT NE1 3 CD CZ HE1 CONECT CZ 3 NE1 NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 CD CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HE1 1 NE1 CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET AGM 30 HETNAM AGM 5-METHYL-ARGININE FORMUL AGM C7 H17 N4 O2 1+ RESIDUE AGN 65 CONECT PG 4 O1G O2G O3G N3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT N3B 3 PG PB HNB3 CONECT PB 4 N3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5B CONECT C5B 4 O5' C4B H5'2 H5'1 CONECT C4B 4 C5B O4' C3B H4B CONECT O4' 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B C' CONECT C2B 4 C3B C1B H2'1 H2'2 CONECT C1B 4 O4' C2B N9 H1' CONECT C' 3 O3' O1' C1' CONECT O1' 1 C' CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' CM' HN2' CONECT CM' 4 N2' HM'1 HM'2 HM'3 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N9 3 C1B C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HNB3 1 N3B CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'2 1 C5B CONECT H5'1 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H1' 1 C1B CONECT HN2' 1 N2' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AGN 65 HETNAM AGN PHOSPHOAMINOPHOSPHONIC ACID 3'-O-(N-METHYLANTHRANILOYL- HETNAM 2 AGN 2'-DEOXYGUANYLATE ESTER FORMUL AGN C18 H24 N7 O13 P3 RESIDUE AGO 64 CONECT CM' 4 N2' HM' HM'A HM'B CONECT N2' 3 CM' C2' HN2' CONECT C2' 3 N2' C3' C1' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C5' C1' H6' CONECT C1' 3 C2' C6' C' CONECT C' 3 C1' O1' O3' CONECT O1' 1 C' CONECT O3' 2 C' C3B CONECT C3B 4 O3' C2B C4B H3B CONECT C2B 3 C3B O2' C1B CONECT O2' 1 C2B CONECT C4B 4 C3B C5B O4' H4B CONECT C5B 4 C4B O5' H5B H5BA CONECT O5' 2 C5B PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B N3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT N3B 3 PB PG HN3B CONECT PG 4 N3B O2G O3G O1G CONECT O2G 2 PG HO2G CONECT O3G 2 PG HO3G CONECT O1G 1 PG CONECT O4' 2 C4B C1B CONECT C1B 4 C2B O4' N9 H1B CONECT N9 3 C1B C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN2 HN2A CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HM' 1 CM' CONECT HM'A 1 CM' CONECT HM'B 1 CM' CONECT HN2' 1 N2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT HN3B 1 N3B CONECT HO2G 1 O2G CONECT HO3G 1 O3G CONECT H1B 1 C1B CONECT H8 1 C8 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN1 1 N1 END HET AGO 64 HETNAM AGO 2-amino-9-(5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino HETNAM 2 AGO )phosphoryl]oxy}phosphoryl]-3-O-{[2-(methylamino)phenyl HETNAM 3 AGO ]carbonyl}-beta-D-erythro-pentofuranosyl-2-ulose)-1,9-d HETNAM 4 AGO ihydro-6H-purin-6-one FORMUL AGO C18 H22 N7 O14 P3 RESIDUE AGP 32 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET AGP 32 HETNAM AGP 2-DEOXY-2-AMINO GLUCITOL-6-PHOSPHATE FORMUL AGP C6 H16 N1 O8 P1 RESIDUE AGQ 32 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT N 3 CA H H2 CONECT O 1 C CONECT N5 2 N6 CE2 CONECT N6 3 N5 C7 H6 CONECT C7 3 N6 N8 N9 CONECT N8 2 C7 H8 CONECT N9 3 C7 H91 H92 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT OH 2 CZ HH CONECT CZ 3 OH CE1 CE2 CONECT OZ 1 CD1 CONECT CD1 3 CG OZ CE1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 N5 CZ CD2 CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT H6 1 N6 CONECT H8 1 N8 CONECT H91 1 N9 CONECT H92 1 N9 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HH 1 OH CONECT HD2 1 CD2 CONECT HE1 1 CE1 END HET AGQ 32 HETNAM AGQ 3-[(3E)-3-(carbamimidoylhydrazono)-4-hydroxy-6-oxocyclo HETNAM 2 AGQ hexa-1,4-dien-1-yl]-L-alanine FORMUL AGQ C10 H13 N5 O4 RESIDUE AGS 47 CONECT PG 4 S1G O2G O3G O3B CONECT S1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG H21 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT H21 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AGS 47 HETSYN AGS ATP-GAMMA-S; ADENOSINE 5'-(3-THIOTRIPHOSPHATE); ADENOSI HETSYN 2 AGS NE 5'-(GAMMA-THIOTRIPHOSPHATE); ADENOSINE-5'-DIPHOSPHAT HETSYN 3 AGS E MONOTHIOPHOSPHATE HETNAM AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER FORMUL AGS C10 H16 N5 O12 P3 S1 RESIDUE AGT 35 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA SG HB HB2 CONECT SG 2 CB CZ CONECT CZ 4 SG NH2 NE HZ CONECT NH2 3 CZ HH21 HH22 CONECT NE 3 CZ CD HE CONECT CD 4 NE CG HDC1 HDC2 CONECT CG 4 CD CK HGC1 HGC2 CONECT CK 4 CG CJ HKC1 HKC2 CONECT CJ 4 CK NB HJC1 HJC2 CONECT NB 3 CJ HBN1 HBN2 CONECT OXT 2 C HOT CONECT HA 1 CA CONECT HOT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HB 1 CB CONECT HZ 1 CZ CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HE 1 NE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HKC1 1 CK CONECT HKC2 1 CK CONECT HJC1 1 CJ CONECT HJC2 1 CJ CONECT HBN1 1 NB CONECT HBN2 1 NB CONECT HB2 1 CB END HET AGT 35 HETNAM AGT S-{(S)-AMINO[(4-AMINOBUTYL)AMINO]METHYL}-L-CYSTEINE FORMUL AGT C8 H20 N4 O2 S1 RESIDUE AGU 11 CONECT C 3 N1 N2 N3 CONECT N1 2 C HN1 CONECT N2 3 C HN21 HN22 CONECT N3 3 C N4 HN3 CONECT N4 3 N3 HN41 HN42 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET AGU 11 HETNAM AGU AMINOGUANIDINE FORMUL AGU C1 H6 N4 RESIDUE AGV 37 CONECT O5' 2 C5' H1 CONECT C5' 4 O5' C4' H2 H3 CONECT C4' 4 C5' C3' N4' H4 CONECT C3' 4 C4' O3' C2' H5 CONECT O3' 2 C3' H6 CONECT N4' 3 C4' C1' C7 CONECT C1' 4 N4' C2' H8 H9 CONECT C2' 4 C3' C1' O2' H10 CONECT O2' 2 C2' H11 CONECT C7 4 N4' C9 H12 H13 CONECT C9 3 C7 C8 C4 CONECT C8 3 C9 N7 H14 CONECT N7 3 C8 C5 H15 CONECT C5 3 N7 C4 C6 CONECT C4 3 C9 C5 N3 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H16 H17 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H18 CONECT N3 2 C4 C2 CONECT H1 1 O5' CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C3' CONECT H6 1 O3' CONECT H8 1 C1' CONECT H9 1 C1' CONECT H10 1 C2' CONECT H11 1 O2' CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 N7 CONECT H16 1 N6 CONECT H17 1 N6 CONECT H18 1 C2 END HET AGV 37 HETNAM AGV (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl) HETNAM 2 AGV methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol FORMUL AGV C12 H17 N5 O3 RESIDUE AGX 36 CONECT C 3 C1 C4 H CONECT N 3 C4 C6 HN CONECT O 2 C7 C8 CONECT CL 1 C13 CONECT C1 3 C C2 H1 CONECT N1 2 C5 C6 CONECT O1 1 C8 CONECT CL1 1 C12 CONECT C2 3 C1 C3 H2 CONECT N2 3 C8 C9 HN2 CONECT C3 3 C2 C5 H3 CONECT C4 3 C N C5 CONECT C5 3 N1 C3 C4 CONECT C6 3 N N1 C7 CONECT C7 4 O C6 C15 H7 CONECT C8 3 O O1 N2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 CL1 C11 C13 CONECT C13 3 CL C12 C14 CONECT C14 3 C9 C13 H14 CONECT C15 4 C7 H15 H15A H15B CONECT H 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN 1 N END HET AGX 36 HETNAM AGX (1S)-1-(1H-benzimidazol-2-yl)ethyl (3,4-dichlorophenyl) HETNAM 2 AGX carbamate FORMUL AGX C16 H13 Cl2 N3 O2 RESIDUE AGY 52 CONECT C1 3 C2 C3 C4 CONECT N1 3 C2 C10 HN1 CONECT O1 1 C10 CONECT C2 3 C1 N1 C5 CONECT N2 3 N3 C10 HN2 CONECT O2 1 C12 CONECT C3 3 C1 C6 C7 CONECT N3 3 N2 C12 HN3 CONECT O3 1 N4 CONECT C4 3 C1 C8 H4 CONECT N4 3 O3 O4 C16 CONECT O4 1 N4 CONECT C5 3 C2 C9 H5 CONECT C6 3 C3 C9 H6 CONECT C7 3 C3 C11 H7 CONECT C8 3 C4 C11 H8 CONECT C9 3 C5 C6 H9 CONECT C10 3 N1 O1 N2 CONECT C11 3 C7 C8 H11 CONECT C12 3 O2 N3 C13 CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 N4 C14 C18 CONECT C17 3 C15 C18 H17 CONECT C18 3 C16 C17 C19 CONECT C19 4 C18 C20 C21 C22 CONECT C20 4 C19 H120 H220 H320 CONECT C21 4 C19 H121 H221 H321 CONECT C22 4 C19 H122 H222 H322 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H320 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H321 1 C21 CONECT H122 1 C22 CONECT H222 1 C22 CONECT H322 1 C22 END HET AGY 52 HETNAM AGY 2-[(4-tert-butyl-3-nitrophenyl)carbonyl]-N-naphthalen-1 HETNAM 2 AGY -ylhydrazinecarboxamide FORMUL AGY C22 H22 N4 O4 RESIDUE AH0 36 CONECT C1 4 C2 O5 O6 H1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C1 C6 CONECT CA 4 O3 CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET AH0 36 HETSYN AH0 1,6-anhydro-N-acetylmuramic acid HETNAM AH0 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT- HETNAM 2 AH0 3-YLOXY)-PROPIONIC ACID FORMUL AH0 C11 H17 N1 O7 RESIDUE AH1 74 CONECT N01 3 C02 C07 C08 CONECT C02 3 N01 N03 O15 CONECT N03 3 C02 C04 C16 CONECT C04 4 N03 C05 C23 H04 CONECT C05 4 C04 C06 O31 H05 CONECT C06 4 C05 C07 O32 H06 CONECT C07 4 N01 C06 C33 H07 CONECT C08 4 N01 C09 H081 H082 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT O15 1 C02 CONECT C16 4 N03 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C04 O24 H231 H232 CONECT O24 2 C23 C25 CONECT C25 3 O24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O31 2 C05 HO1 CONECT O32 2 C06 HO2 CONECT C33 4 C07 O34 H331 H332 CONECT O34 2 C33 C35 CONECT C35 3 O34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT HO1 1 O31 CONECT HO2 1 O32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET AH1 74 HETSYN AH1 (4R,5S, 6S, 7R)-1,3-DIBENZYL-4,7-BIS(PHENOXYMETHYL)-5,6 HETSYN 2 AH1 -DIHYDROXY-1,3 DIAZEPAN-2-ONE HETNAM AH1 AHA001 FORMUL AH1 C33 H34 N2 O5 RESIDUE AH8 21 CONECT C1 4 N1 C2 O4 H1 CONECT N1 2 C1 N2 CONECT C2 4 C1 O2 C3 H2 CONECT N2 2 N1 N3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 1 N2 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 C5 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 END HET AH8 21 HETNAM AH8 (2R,3R,4R,5S)-2-azido-5-(hydroxymethyl)tetrahydrofuran- HETNAM 2 AH8 3,4-diol FORMUL AH8 C5 H9 N3 O4 RESIDUE AHA 22 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N H61 H62 CONECT N 3 C6 HN1 HN2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT HO2 1 O2 END HET AHA 22 HETNAM AHA 6-AMINO HEXANOIC ACID FORMUL AHA C6 H13 N1 O2 RESIDUE AHB 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT HXT 1 OXT END HET AHB 18 HETNAM AHB BETA-HYDROXYASPARAGINE FORMUL AHB C4 H8 N2 O4 RESIDUE AHC 23 CONECT CA 4 C CB HA1 HA2 CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 NH CONECT NH 3 CZ HNH1 HNH2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO2 1 OT2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HNH1 1 NH CONECT HNH2 1 NH END HET AHC 23 HETNAM AHC 4-AMINOHYDROCINNAMIC ACID FORMUL AHC C9 H11 N1 O2 RESIDUE AHD 23 CONECT C2 4 C3 C7 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT C7 4 C2 C8 H71 H72 CONECT C8 4 C7 P9 P14 O13 CONECT O12 1 P9 CONECT P9 4 C8 O12 O10 O11 CONECT O10 1 P9 CONECT O11 1 P9 CONECT P14 4 C8 O15 O16 O17 CONECT O15 1 P14 CONECT O16 1 P14 CONECT O17 1 P14 CONECT O13 2 C8 H13 CONECT N4 3 C3 HN41 HN42 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H13 1 O13 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET AHD 23 HETSYN AHD ALENDRONATE, FOSAMAX (TM) HETNAM AHD 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE FORMUL AHD C4 H9 N1 O7 P2 4- RESIDUE AHE 41 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CD2 4 SG2 OE2 HD21 HD22 CONECT OE2 2 CD2 HE2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT C1 3 CA1 O11 O12 CONECT O11 2 C1 H11 CONECT O12 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE2 1 OE2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H31 1 O31 CONECT H11 1 O11 END HET AHE 41 HETSYN AHE S-HYDROXYMETHYL GLUTATHIONE HETNAM AHE 2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSU HETNAM 2 AHE LFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID FORMUL AHE C11 H19 N3 O7 S1 RESIDUE AHF 87 CONECT N01 3 S02 C07 C08 CONECT S02 4 N01 N03 O15 O40 CONECT N03 3 S02 C04 C23 CONECT C04 4 N03 C05 C41 H04 CONECT C05 4 C04 C06 O30 H05 CONECT C06 4 C05 C07 O31 H06 CONECT C07 4 N01 C06 C32 H07 CONECT C08 4 N01 C09 H082 H081 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C46 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT O15 1 S02 CONECT O16 2 C17 C41 CONECT C17 3 O16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N03 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C42 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 2 C05 HO3 CONECT O31 2 C06 HO1 CONECT C32 4 C07 O33 H321 H322 CONECT O33 2 C32 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT O40 1 S02 CONECT C41 4 C04 O16 H411 H412 CONECT C42 4 C27 O43 O44 H42 CONECT O43 2 C42 C45 CONECT O44 2 C42 HO4 CONECT C45 4 O43 H451 H452 H453 CONECT C46 4 C12 O47 H461 H462 CONECT O47 2 C46 HO7 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H082 1 C08 CONECT H081 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO3 1 O30 CONECT HO1 1 O31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT HO4 1 O44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT HO7 1 O47 END HET AHF 87 HETNAM AHF 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHY HETNAM 2 AHF L-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2 HETNAM 3 AHF ,7]THIADIAZEPANE-4,5-DIOL FORMUL AHF C35 H40 N2 O9 S1 RESIDUE AHG 33 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 O5 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET AHG 33 HETNAM AHG 2,5-ANHYDROGLUCITOL-1,6-BIPHOSPHATE FORMUL AHG C6 H14 O11 P2 RESIDUE AHH 26 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C1 HCA1 CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT O1 2 C1 HO11 CONECT O2 1 C2 CONECT CD 4 CG CE HCD1 HCD2 CONECT CE 4 CD HCE1 HCE2 HCE3 CONECT C1 4 CA O1 C2 HC11 CONECT C2 3 O2 C1 O3 CONECT O3 2 C2 HO31 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA1 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HO11 1 O1 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HCE3 1 CE CONECT HC11 1 C1 CONECT HO31 1 O3 END HET AHH 26 HETNAM AHH AMINO-HYDROXYHEPTANOIC ACID FORMUL AHH C7 H15 N1 O3 RESIDUE AHI 22 CONECT N10 3 C09 H101 H102 CONECT C09 3 N10 NP1 N08 CONECT NP1 2 C09 O16 CONECT N08 3 C09 C07 H08 CONECT C07 4 N08 C06 H071 H072 CONECT C06 4 C07 C03 H061 H062 CONECT C03 4 C06 N02 H031 H032 CONECT N02 4 C03 H021 H022 H023 CONECT O16 2 NP1 H16 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H08 1 N08 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H021 1 N02 CONECT H022 1 N02 CONECT H023 1 N02 CONECT H16 1 O16 END HET AHI 22 HETSYN AHI DESCARBOXY-NOR-N(OMEGA)-HYDROXY-L-ARGININE HETNAM AHI 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}PROPAN-1-AMINIU HETNAM 2 AHI M FORMUL AHI C4 H13 N4 O1 1+ RESIDUE AHL 28 CONECT N1 3 CA HN11 HN12 CONECT CA 4 N1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HNH2 CONECT C 3 CA O1 N2 CONECT O1 1 C CONECT N2 3 C O2 HN2 CONECT O2 2 N2 HO2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HNH2 1 NH2 CONECT HN2 1 N2 CONECT HO2 1 O2 END HET AHL 28 HETSYN AHL L-ARGININE HYDROXAMATE HETNAM AHL N-HYDROXY-L-ARGININAMIDE FORMUL AHL C6 H15 N5 O2 RESIDUE AHM 33 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 O5 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET AHM 33 HETNAM AHM 2,5-ANHYDROMANNITOL-1,6-DIPHOSPHATE FORMUL AHM C6 H14 O11 P2 RESIDUE AHN 22 CONECT C 3 O CT N CONECT O 1 C CONECT CT 4 C HT1 HT2 HT3 CONECT N 3 C CA HN CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT HT1 1 CT CONECT HT2 1 CT CONECT HT3 1 CT CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 END HET AHN 22 HETSYN AHN N-ACETYLHISTAMINE HETNAM AHN N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE FORMUL AHN C7 H11 N3 O1 RESIDUE AHO 27 CONECT C1 3 C2 O1 OXT CONECT C2 4 C1 C3 N1 HC21 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 N2 HC51 HC52 CONECT C6 3 C7 N2 O3 CONECT C7 4 C6 HC71 HC72 HC73 CONECT N1 3 C2 HN11 HN12 CONECT N2 3 C5 C6 O2 CONECT O1 1 C1 CONECT O2 2 N2 HO21 CONECT O3 1 C6 CONECT OXT 2 C1 HXT CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO21 1 O2 CONECT HXT 1 OXT END HET AHO 27 HETSYN AHO 5-(ACETYL-HYDROXY-AMINO)-2-AMINO-PENTANOIC ACID HETNAM AHO N-ACETYL-N-HYDROXY-L-ORNITHINE FORMUL AHO C7 H14 N2 O4 RESIDUE AHP 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD CZ HE2 HE3 CONECT CZ 4 CE HZ1 HZ2 HZ3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HZ3 1 CZ END HET AHP 25 HETNAM AHP 2-AMINO-HEPTANOIC ACID FORMUL AHP C7 H15 N1 O2 RESIDUE AHQ 38 CONECT O5 2 C5 HO5 CONECT C5 3 O5 C4 C6A CONECT C4 3 C5 O4 C3A CONECT O4 2 C4 HO4 CONECT C3A 3 C4 C3 C1A CONECT C3 4 C3A C2 H3 H3A CONECT C2 4 C3 C2X N1 H2 CONECT C2X 3 C2 O2B O2A CONECT O2B 2 C2X HO2 CONECT O2A 1 C2X CONECT N1 3 C2 C1A HN1 CONECT C1A 3 C3A N1 C9A CONECT C9A 3 C1A C6A C9 CONECT C6A 3 C5 C9A N6 CONECT N6 3 C6A C7 HN6 CONECT C7 4 N6 C7X C8 H7 CONECT C7X 3 C7 O7B O7A CONECT O7B 2 C7X HO7 CONECT O7A 1 C7X CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C9A C8 C9X H9 CONECT C9X 3 C9 O9B O9A CONECT O9B 1 C9X CONECT O9A 2 C9X HO9 CONECT HO5 1 O5 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT HO2 1 O2B CONECT HO7 1 O7B CONECT HO9 1 O9A END HET AHQ 38 HETNAM AHQ (2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrro HETNAM 2 AHQ lo[2,3-f]quinoline-2,7,9-tricarboxylic acid FORMUL AHQ C14 H14 N2 O8 RESIDUE AHR 20 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HC CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' O1' H1' CONECT O1' 2 C1' HA CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HC 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT HA 1 O1' END HET AHR 20 HETNAM AHR ALPHA-L-ARABINOFURANOSE FORMUL AHR C5 H10 O5 RESIDUE AHS 50 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH N1 HM1 HM2 CONECT N1 3 CM CB2 C CONECT CB2 4 N1 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 CD4 HG2 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CD4 4 CG2 HD41 HD42 HD43 CONECT C 3 N1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HXT 1 OXT END HET AHS 50 HETNAM AHS (3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-ISOBUTYL-CARBAMI HETNAM 2 AHS C ACID FORMUL AHS C15 H30 N2 O3 RESIDUE AHT 33 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA C1 HC1 HC2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT C1 4 C C2 H11 H12 CONECT C2 4 C1 O2 N2 HC22 CONECT O2 2 C2 HO2 CONECT N2 3 C2 HN21 HN22 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT H11 1 C1 CONECT H12 1 C1 CONECT HC22 1 C2 CONECT HO2 1 O2 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AHT 33 HETNAM AHT 4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL FORMUL AHT C11 H18 N2 O2 RESIDUE AHU 31 CONECT C4' 4 C7' O5' C3' H4' CONECT C7' 4 C4' O7' H7'1 H7'2 CONECT O7' 2 C7' HO'7 CONECT O5' 2 C4' C6' CONECT C6' 4 O5' C1' H6'1 H6'2 CONECT C1' 4 C6' C2' N1 H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 I CONECT I 1 C5 CONECT H4' 1 C4' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HO'7 1 O7' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H6 1 C6 CONECT HN3 1 N3 END HET AHU 31 HETNAM AHU 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(5-IODOURACIL-1-YL)-D-AB HETNAM 2 AHU ABINO-HEXITOL FORMUL AHU C10 H13 I1 N2 O5 RESIDUE AHX 50 CONECT N10 3 CA HN11 HN12 CONECT CA 4 N10 CB C9 HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT C9 3 CA O9 N8 CONECT O9 1 C9 CONECT N8 3 C9 O3A HN8 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 N8 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN11 1 N10 CONECT HN12 1 N10 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG CONECT HN8 1 N8 CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AHX 50 HETNAM AHX SERYL-HYDROXAMATE-ADENOSINE MONOPHOSPHATE FORMUL AHX C13 H20 N7 O9 P1 RESIDUE AHY 35 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 H8C1 H8C2 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C6 4 C7 C5 H6C1 H6C2 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT C3 4 C4 N3 C2 H3 CONECT N3 3 C3 H3N1 H3N2 CONECT C2 4 C3 OH2 C1 H2 CONECT OH2 2 C2 H2O CONECT C1 3 C2 O OXT CONECT O 1 C1 CONECT OXT 2 C1 HXT CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3 1 C3 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT HXT 1 OXT CONECT H2O 1 OH2 CONECT H2 1 C2 END HET AHY 35 HETNAM AHY (2S,3R)-3-AMINO-2-HYDROXYDECANOIC ACID FORMUL AHY C10 H21 N1 O3 RESIDUE AHZ 57 CONECT O2' 2 C2' H1 CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H3 CONECT C1' 4 C2' N9 O4' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN61 HN62 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O2A O1A O3A CONECT O2A 1 PA CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3B 2 PB C7T CONECT C7T 4 O3B C6T H7T1 H7T2 CONECT C6T 4 C7T C5T H6T1 H6T2 CONECT C5T 3 C6T S1T C4T CONECT S1T 2 C5T C2T CONECT C2T 3 S1T C1R N3T CONECT C1R 3 C2T O1R O2R CONECT O1R 1 C1R CONECT O2R 1 C1R CONECT N3T 2 C2T C4T CONECT C4T 3 C5T N3T C1M CONECT C1M 4 C4T H1M1 H1M2 H1M3 CONECT H1 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H7T1 1 C7T CONECT H7T2 1 C7T CONECT H6T1 1 C6T CONECT H6T2 1 C6T CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M END HET AHZ 57 HETNAM AHZ ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE- HETNAM 2 AHZ 2-CARBOXYLIC ACID FORMUL AHZ C17 H19 N6 O12 P2 S1 3- RESIDUE AI 122 CONECT C4 3 C5 N2 H4 CONECT C14 4 N4 C15 C22 H14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C11 4 C10 H111 H112 H113 CONECT C7 3 C6 C3 H7 CONECT C8 4 N1 H81 H82 H83 CONECT C9 4 C10 C13 N3 H9 CONECT C10 4 C11 C9 C12 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 C9 O2 N4 CONECT N1 3 C8 C1 C2 CONECT N2 2 C4 C3 CONECT C3 3 C7 N2 C2 CONECT N3 3 C9 C1 HN3 CONECT O1 1 C1 CONECT C1 3 N1 N3 O1 CONECT C2 4 N1 C3 H21A H22A CONECT O2 1 C13 CONECT N4 3 C14 C13 HN4 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C14 O3 C23 H22 CONECT O3 2 C22 HO3 CONECT C23 4 C22 O4 C24 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 N5 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C26 C30 H311 H312 CONECT N5 3 C24 C32 HN5 CONECT C32 3 N5 O5 C33 CONECT O5 1 C32 CONECT C33 4 C32 C34 N6 H33 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT N6 3 C33 C37 HN6 CONECT C37 3 N6 O6 N7 CONECT O6 1 C37 CONECT N7 3 C37 C38 C39 CONECT C38 4 N7 H381 H382 H383 CONECT C39 4 N7 C40 H391 H392 CONECT C40 3 C39 C41 N8 CONECT C41 3 C40 C44 H41 CONECT N8 2 C40 C42 CONECT C42 3 N8 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C41 C43 H44 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N3 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT HN4 1 N4 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO3 1 O3 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN5 1 N5 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HN6 1 N6 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 END HET AI 122 HETNAM AI (2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-CYCLOHEXYL-3,4-DIHYDROXY HETNAM 2 AI -6-PHENYLHEXANE-2,5-DIYL]BIS[3-METHYL-2-({[METHYL(PYRID HETNAM 3 AI IN-2-YLMETHYL)AMINO]CARBONYL}AMINO)BUTANAMIDE] FORMUL AI C44 H64 N8 O6 RESIDUE AI1 51 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 HO6 CONECT C1' 3 O1 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C7' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C5' O1' N1' CONECT O1' 1 C7' CONECT N1' 3 C7' C1B HN'1 CONECT C1B 4 N1' C2B H1'1 H1'2 CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5' CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C2B C6B H7' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO6 1 O6 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT HN'1 1 N1' CONECT H1'1 1 C1B CONECT H1'2 1 C1B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5' 1 C5B CONECT H6B 1 C6B CONECT H7' 1 C7B END HET AI1 51 HETSYN AI1 N-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO HETSYN 2 AI1 -PYRAN-2-YLOXY)-BENZAMIDE; BMSC001; 3-BENZYLAMINOCARBON HETSYN 3 AI1 YLPHENYL-ALPHA-D-GALACTOSIDE; BAPG HETNAM AI1 N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE FORMUL AI1 C20 H23 N1 O7 RESIDUE AI2 23 CONECT O1 2 B2 C8 CONECT B2 4 O1 O9 O10 O3 CONECT O9 2 B2 H9 CONECT O10 2 B2 H10 CONECT O3 2 B2 C4 CONECT C4 4 O3 C11 O5 C8 CONECT C11 4 C4 H111 H112 H113 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 O12 C8 H7 CONECT O12 2 C7 H12 CONECT C8 4 O1 C4 C7 O13 CONECT O13 2 C8 H13 CONECT H9 1 O9 CONECT H10 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H12 1 O12 CONECT H13 1 O13 END HET AI2 23 HETSYN AI2 (2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-BORA HETSYN 2 AI2 TE HETNAM AI2 3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2 HETNAM 2 AI2 ,6,6A-TETRAOL FORMUL AI2 C5 H10 B1 O7 1- RESIDUE AI3 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O49 CONECT C6 3 C1 C5 O45 CONECT C13 3 C3 N14 H13 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C16 C24 CONECT C16 3 C2 C15 C22 CONECT C22 4 C16 C23 H221 H222 CONECT C23 3 C22 C24 C32 CONECT C24 3 C15 C23 C29 CONECT C29 3 C24 C30 H29 CONECT C30 3 C29 C31 O40 CONECT C31 3 C30 C32 O38 CONECT C32 3 C23 C31 H32 CONECT O38 2 C31 C39 CONECT C39 4 O38 O40 H391 H392 CONECT O40 2 C30 C39 CONECT O45 2 C6 C47 CONECT C47 4 O45 H471 H472 H473 CONECT O49 2 C5 C51 CONECT C51 4 O49 H511 H512 H513 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 END HET AI3 40 HETSYN AI3 AI-III-52 HETNAM AI3 2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUIN HETNAM 2 AI3 OLIN-6-IUM FORMUL AI3 C19 H16 N1 O4 1+ RESIDUE AI7 37 CONECT C1 3 C11 C14 H1 CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C14 H3 CONECT C4 4 C10 C12 H41 H42 CONECT C5 3 C14 O15 O17 CONECT C6 4 C8 C13 H61 H62 CONECT C7 3 C2 C11 H7 CONECT C8 4 C6 O16 H81 H82 CONECT C9 4 C10 H91 H92 H93 CONECT C10 4 C4 C9 H101 H102 CONECT C11 3 C1 C7 O16 CONECT C12 4 C4 C13 H121 H122 CONECT C13 4 C6 C12 H131 H132 CONECT C14 3 C1 C3 C5 CONECT O15 1 C5 CONECT O16 2 C8 C11 CONECT O17 2 C5 HO17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO17 1 O17 END HET AI7 37 HETSYN AI7 3-heptyloxybenzoate HETNAM AI7 3-(heptyloxy)benzoic acid FORMUL AI7 C14 H20 O3 RESIDUE AI8 62 CONECT S1 2 C4 C8 CONECT N2 3 C4 C7 HN2 CONECT S2 2 C9 C13 CONECT N3 3 C5 C11 HN3 CONECT O3 1 C6 CONECT S3 2 C13 C16 CONECT C4 4 S1 N2 C5 H4 CONECT N4 2 O7 C12 CONECT O4 1 C10 CONECT S4 2 N7 C18 CONECT C5 4 N3 C4 C6 H5 CONECT N5 2 C13 C15 CONECT O5 2 C10 HO5 CONECT C6 3 O3 C5 H6 CONECT N6 2 C14 C18 CONECT O6 1 C11 CONECT C7 3 N2 C9 C10 CONECT N7 2 S4 C14 CONECT O7 2 N4 C21 CONECT C8 4 S1 C9 H18 H28 CONECT N8 3 C18 H1N8 H2N8 CONECT C9 3 S2 C7 C8 CONECT N9 3 C22 C23 C25 CONECT C10 3 O4 O5 C7 CONECT C11 3 N3 O6 C12 CONECT C12 3 N4 C11 C14 CONECT C13 3 S2 S3 N5 CONECT C14 3 N6 N7 C12 CONECT C15 3 N5 C16 C17 CONECT C16 3 S3 C15 H16 CONECT C17 3 C15 C19 C20 CONECT C18 3 S4 N6 N8 CONECT C19 3 C17 C22 H19 CONECT C20 3 C17 C23 H20 CONECT C21 4 O7 C24 H121 H221 CONECT C22 3 N9 C19 H22 CONECT C23 3 N9 C20 H23 CONECT C24 4 C21 H124 H224 H324 CONECT C25 4 N9 H125 H225 H325 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H1N8 1 N8 CONECT H2N8 1 N8 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H124 1 C24 CONECT H224 1 C24 CONECT H324 1 C24 CONECT H125 1 C25 CONECT H225 1 C25 CONECT H325 1 C25 CONECT HO5 1 O5 END HET AI8 62 HETNAM AI8 Ceftaroline, bound form FORMUL AI8 C22 H23 N8 O5 S4 1+ RESIDUE AI9 38 CONECT O4 1 C4 CONECT N3 3 C4 C2 H1 CONECT N5 3 C5 H2 H3 CONECT O2 1 C2 CONECT N1 3 C6 C2 H4 CONECT C6 3 N1 C5 N1' CONECT C5 3 N5 C6 C4 CONECT C4 3 O4 N3 C5 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H6 CONECT O3P 2 P H7 CONECT C5' 4 O5' C4' H8 H9 CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' H10 CONECT O4' 2 C4' H11 CONECT C3' 4 C4' O3' C2' H12 CONECT O3' 2 C3' H13 CONECT C2' 4 C3' O2' C1' H14 CONECT O2' 2 C2' H15 CONECT C1' 3 C2' N1' H16 CONECT N1' 2 C6 C1' CONECT C2 3 N3 O2 N1 CONECT H1 1 N3 CONECT H2 1 N5 CONECT H3 1 N5 CONECT H6 1 O2P CONECT H7 1 O3P CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 C4' CONECT H11 1 O4' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C2' CONECT H15 1 O2' CONECT H16 1 C1' CONECT H4 1 N1 END HET AI9 38 HETNAM AI9 [(2R,3S,4S,5E)-5-[[5-azanyl-2,4-bis(oxidanylidene)-1H-p HETNAM 2 AI9 yrimidin-6-yl]imino]-2,3,4-tris(oxidanyl)pentyl] dihydr HETNAM 3 AI9 ogen phosphate FORMUL AI9 C9 H15 N4 O9 P1 RESIDUE AIA 41 CONECT C2 4 C5 C6 N1 H2 CONECT C3 4 C7 C8 N1 H3 CONECT C4 3 C9 N1 O10 CONECT C5 4 C2 C7 H51 H52 CONECT C6 2 C2 C11 CONECT C7 4 C3 C5 H71 H72 CONECT C8 4 C3 N12 H81 H82 CONECT C9 4 C4 C13 N14 H9 CONECT N1 3 C2 C3 C4 CONECT O10 1 C4 CONECT C11 2 C6 H11 CONECT N12 3 C8 H121 H122 CONECT C13 4 C9 C16 C17 H13 CONECT N14 3 C9 H141 H142 CONECT C16 4 C13 C18 H161 H162 CONECT C17 4 C13 C19 H171 H172 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C17 C18 H191 H192 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 C13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET AIA 41 HETNAM AIA (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-Y HETNAM 2 AIA L]-1-CYCLOPENTYL-2-OXOETHANAMINE FORMUL AIA C14 H23 N3 O1 RESIDUE AIB 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB1 CB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HO2 CONECT CB1 4 CA HB11 HB12 HB13 CONECT CB2 4 CA HB21 HB22 HB23 CONECT H 1 N CONECT H2 1 N CONECT HO2 1 OXT CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 END HET AIB 16 HETNAM AIB ALPHA-AMINOISOBUTYRIC ACID FORMUL AIB C4 H9 N1 O2 RESIDUE AIC 43 CONECT C8 3 C7 C9 HC8 CONECT C5 3 C4 C7 C11 CONECT C6 4 C1 C12 C16 S1 CONECT N1 3 C3 C14 HN1 CONECT C2 3 C12 O1 O2 CONECT N3 3 C12 C13 C15 CONECT C4 4 C5 C3 N2 HC4 CONECT C1 4 C6 HC1 HC2 HC3 CONECT C3 3 N1 C4 O3 CONECT C7 3 C8 C5 HC7 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 HC01 CONECT C11 3 C5 C10 HC11 CONECT C12 4 C6 C2 N3 HC21 CONECT C13 4 N3 C14 S1 HC31 CONECT C14 4 N1 C13 C15 HC41 CONECT C15 3 N3 C14 O4 CONECT C16 4 C6 H161 H162 H163 CONECT N2 3 C4 HN21 HN22 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT O3 1 C3 CONECT O4 1 C15 CONECT S1 2 C6 C13 CONECT HC8 1 C8 CONECT HN1 1 N1 CONECT HC4 1 C4 CONECT HC1 1 C1 CONECT HC2 1 C1 CONECT HC3 1 C1 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT HC11 1 C11 CONECT HC21 1 C12 CONECT HC31 1 C13 CONECT HC41 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO2 1 O2 END HET AIC 43 HETSYN AIC AMPICILLIN; D(-)-ALPHA-AMINOBENZYLPENICILLIN; 6-[D(-)-A HETSYN 2 AIC LPHA-AMINOPHENYLLACETAMIDO]PENICILLANIC ACID HETNAM AIC (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3 HETNAM 2 AIC -DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CAR HETNAM 3 AIC BOXYLIC ACID FORMUL AIC C16 H19 N3 O4 S1 RESIDUE AIF 38 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 N5 CONECT C6 3 C5 N1 N1' CONECT N1 3 C6 C2 HN1 CONECT N3 3 C4 C2 HN3 CONECT N5 3 C5 HN5 HN5A CONECT O2 1 C2 CONECT O4 1 C4 CONECT O1P 2 P HO1P CONECT P 4 O1P O3P O2P O5' CONECT O3P 2 P HO3P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HO4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 3 C2' N1' H1' CONECT N1' 2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT HO1P 1 O1P CONECT HO3P 1 O3P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET AIF 38 HETNAM AIF [(2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-3H-pyrimidin-4-yl) HETNAM 2 AIF imino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate FORMUL AIF C9 H15 N4 O9 P1 RESIDUE AIG 43 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N3 3 C3 HN31 HN32 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET AIG 43 HETNAM AIG 4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5 HETNAM 2 AIG -DIOL FORMUL AIG C12 H25 N1 O5 RESIDUE AIH 65 CONECT C1 4 C2 S11 C12 H1 CONECT C2 4 C1 O3 C19 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 S11 CONECT S11 2 C1 C10 CONECT C12 3 C1 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C34 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 C33 C34 H32 CONECT C33 4 C32 H331 H332 H333 CONECT C34 4 N28 C32 H341 H342 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET AIH 65 HETSYN AIH COMPOUND 15 HETNAM AIH (2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ET HETNAM 2 AIH HOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOX HETNAM 3 AIH ATHIIN-6-OL FORMUL AIH C28 H31 N1 O4 S1 RESIDUE AIJ 62 CONECT C1 4 C2 S11 C12 H1 CONECT C2 4 C1 O3 C19 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 S11 CONECT S11 2 C1 C10 CONECT C12 3 C1 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 C28 N29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT N29 3 C27 C30 C33 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N29 C32 H331 H332 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET AIJ 62 HETSYN AIJ COMPOUND 18 HETNAM AIJ (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1- HETNAM 2 AIJ YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL FORMUL AIJ C27 H29 N1 O4 S1 RESIDUE AIK 72 CONECT C14 3 C10 C13 H14 CONECT C10 3 C14 N9 C11 CONECT N9 3 C10 C8 H9 CONECT C8 3 N9 C6 O8 CONECT C6 3 C8 C7 N5 CONECT C7 3 C6 C3 H7 CONECT C3 3 C7 N2 C4 CONECT N2 3 C3 C1 H2 CONECT C1 3 N2 O1 H1 CONECT O1 1 C1 CONECT C4 3 C3 N5 H4 CONECT N5 3 C6 C4 C5 CONECT C5 4 N5 H51 H52 H53 CONECT O8 1 C8 CONECT C11 3 C10 N12 H11 CONECT N12 3 C11 C12 C13 CONECT C12 4 N12 H121 H122 H123 CONECT C13 3 C14 N12 C15 CONECT C15 3 C13 O15 N16 CONECT O15 1 C15 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 N21 S18 CONECT N21 2 C17 C20 CONECT C20 3 N21 C25 C19 CONECT C25 3 C20 O25 N26 CONECT O25 1 C25 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C29 C32 C31 CONECT C32 4 N30 H321 H322 H323 CONECT C31 4 N30 H311 H312 H313 CONECT C19 3 C20 C22 S18 CONECT C22 4 C19 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT S18 2 C17 C19 CONECT H14 1 C14 CONECT H9 1 N9 CONECT H7 1 C7 CONECT H2 1 N2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H16 1 N16 CONECT H26 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET AIK 72 HETNAM AIK N-[3-(DIMETHYLAMINO)PROPYL]-2-({[4-({[4-(FORMYLAMINO)-1 HETNAM 2 AIK -METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-1-METHYL-1H-PYRR HETNAM 3 AIK OL-2-YL]CARBONYL}AMINO)-5-ISOPROPYL-1,3-THIAZOLE-4-CARB HETNAM 4 AIK OXAMIDE FORMUL AIK C25 H34 N8 O4 S1 RESIDUE AIL 39 CONECT C1 4 N2 C5 H11 H12 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 C7 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C1 C4 C6 H5 CONECT C6 4 C5 N14 H61 H62 CONECT C7 3 C3 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C13 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 S12 H111 H112 CONECT S12 2 C11 C13 CONECT C13 4 N9 S12 H131 H132 CONECT N14 3 C6 C15 HN14 CONECT C15 3 N14 O16 C21 CONECT O16 1 C15 CONECT N17 2 C18 C21 CONECT C18 3 N17 S19 H18 CONECT S19 2 C18 C20 CONECT C20 3 S19 C21 H20 CONECT C21 3 C15 N17 C20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN14 1 N14 CONECT H18 1 C18 CONECT H20 1 C20 END HET AIL 39 HETNAM AIL N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN- HETNAM 2 AIL 3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE FORMUL AIL C13 H18 N4 O2 S2 RESIDUE AIM 27 CONECT C01 4 C02 C06 HC11 HC12 CONECT C02 4 C01 C03 N20 HC21 CONECT C03 4 C02 C04 HC31 HC32 CONECT C04 4 C03 C05 HC41 HC42 CONECT C05 3 C04 C06 C22 CONECT C06 4 C01 C05 HC61 HC62 CONECT N20 3 C02 HN11 HN12 CONECT C22 3 C05 N23 C26 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 N27 CONECT N25 2 C24 C26 CONECT C26 3 C22 N25 H261 CONECT N27 3 C24 HN21 HN22 CONECT HC11 1 C01 CONECT HC12 1 C01 CONECT HC21 1 C02 CONECT HC31 1 C03 CONECT HC32 1 C03 CONECT HC41 1 C04 CONECT HC42 1 C04 CONECT HC61 1 C06 CONECT HC62 1 C06 CONECT HN11 1 N20 CONECT HN12 1 N20 CONECT H261 1 C26 CONECT HN21 1 N27 CONECT HN22 1 N27 END HET AIM 27 HETNAM AIM 4-(4-AMINO-CYCLOHEXYLIDENE)-4H-IMIDAZOL-2-YLAMINE FORMUL AIM C9 H14 N4 RESIDUE AIN 21 CONECT O1 2 C7 HO1 CONECT C7 3 O1 O2 C3 CONECT O2 1 C7 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 O3 CONECT O3 2 C2 C8 CONECT C8 3 O3 O4 C9 CONECT O4 1 C8 CONECT C9 4 C8 H91 H92 H93 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AIN 21 HETSYN AIN ACETYLSALICYLIC ACID, ASPIRIN HETNAM AIN 2-(ACETYLOXY)BENZOIC ACID FORMUL AIN C9 H8 O4 RESIDUE AIO 47 CONECT O2 1 C9 CONECT C9 3 O2 C4 N3 CONECT C4 4 C9 C5 N2 H4 CONECT C5 4 C4 C7 C6 H5 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT C6 4 C5 H61 H62 H63 CONECT N2 3 C4 C3 HN2 CONECT C3 3 N2 O1 C1 CONECT O1 1 C3 CONECT C1 4 C3 C2 N1 H1 CONECT C2 4 C1 H21 H22 H23 CONECT N1 3 C1 HN11 HN12 CONECT N3 3 C9 C13 C10 CONECT C13 4 N3 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 N3 C11 B H10 CONECT B 3 C10 O4 O3 CONECT O4 2 B HO4 CONECT O3 2 B HO3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT HO4 1 O4 CONECT HO3 1 O3 END HET AIO 47 HETNAM AIO [(2R)-1-(L-ALANYL-L-ISOLEUCYL)PYRROLIDIN-2-YL]BORONIC A HETNAM 2 AIO CID FORMUL AIO C13 H26 B1 N3 O4 RESIDUE AIQ 32 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C9 C3 CONECT C9 4 C2 S1 H91 H92 CONECT C3 3 C2 N3 C4 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 3 C8 C7 HN11 CONECT C7 3 N1 O1 C4 CONECT O1 1 C7 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 N4 CONECT N4 3 C6 HN41 HN42 CONECT S1 2 C9 C10 CONECT C10 3 S1 N5 N6 CONECT N5 2 C10 C11 CONECT N6 3 C10 C12 HN61 CONECT C11 3 N5 C12 H111 CONECT C12 3 N6 C11 H121 CONECT H11 1 C1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 CONECT H51 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN61 1 N6 CONECT H111 1 C11 CONECT H121 1 C12 END HET AIQ 32 HETNAM AIQ 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINA HETNAM 2 AIQ ZOLINE-4-ONE FORMUL AIQ C12 H12 N6 O1 S1 RESIDUE AIR 33 CONECT N1 3 C2 C5 C1' CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 HC4 CONECT C5 3 N1 C4 N6 CONECT N6 3 C5 HN61 HN62 CONECT C1' 4 N1 C2' O4' HC1' CONECT C2' 4 C1' C3' O2' HC2' CONECT C3' 4 C2' C4' O3' HC3' CONECT C4' 4 C3' O4' C5' HC4' CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HO'2 CONECT O3' 2 C3' HO'3 CONECT C5' 4 C4' O5' HC51 HC52 CONECT O5' 2 C5' P CONECT P 4 O5' O6 O7 O8 CONECT O6 2 P HO6 CONECT O7 2 P HO7 CONECT O8 1 P CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC1' 1 C1' CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HO'2 1 O2' CONECT HO'3 1 O3' CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT HO6 1 O6 CONECT HO7 1 O7 END HET AIR 33 HETNAM AIR 5-AMINOIMIDAZOLE RIBONUCLEOTIDE FORMUL AIR C8 H14 N3 O7 P1 RESIDUE AIS 28 CONECT O2' 2 C2' H1 CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H3 CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C2 C5 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 N6 CONECT N6 3 C5 HN61 HN62 CONECT H1 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET AIS 28 HETNAM AIS 5-AMINOIMIDAZOLE RIBONUCLEOSIDE FORMUL AIS C8 H13 N3 O4 RESIDUE AIT 62 CONECT C1 4 C2 S11 C12 H1 CONECT C2 4 C1 O3 C19 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 S11 CONECT S11 2 C1 C10 CONECT C12 3 C1 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 C28 N29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT N29 3 C27 C30 C33 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N29 C32 H331 H332 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET AIT 62 HETSYN AIT COMPOUND 19 HETNAM AIT (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-1- HETNAM 2 AIT YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL FORMUL AIT C27 H29 N1 O4 S1 RESIDUE AIU 65 CONECT C1 4 C2 S11 C12 H1 CONECT C2 4 C1 O3 C19 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 S11 CONECT S11 2 C1 C10 CONECT C12 3 C1 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C34 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 C33 C34 H32 CONECT C33 4 C32 H331 H332 H333 CONECT C34 4 N28 C32 H341 H342 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET AIU 65 HETSYN AIU COMPOUND 16 HETNAM AIU (2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ET HETNAM 2 AIU HOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOX HETNAM 3 AIU ATHIIN-6-OL FORMUL AIU C28 H31 N1 O4 S1 RESIDUE AIV 30 CONECT C1 3 C2 C6 N2 CONECT C3 3 C4 N2 H3 CONECT C4 3 C3 C5 H4 CONECT C2 3 C1 O1 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 1 C2 CONECT O2 2 V C2 CONECT N2 3 V C1 C3 CONECT C11 3 C12 C16 N12 CONECT C13 3 C14 N12 H13 CONECT C14 3 C13 C15 H14 CONECT C12 3 C11 O11 O12 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O11 2 V C12 CONECT O12 1 C12 CONECT N12 3 V C11 C13 CONECT O 1 V CONECT OXT 2 V HXT CONECT HXT 1 OXT CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET AIV 30 HETNAM AIV hydroxy(oxo)bis(pyridine-2-carboxylato-kappa~2~N,O)vana HETNAM 2 AIV dium(3+) FORMUL AIV C12 H9 N2 O6 V1 5+ RESIDUE AIX 45 CONECT C8 3 C7 C9 H8 CONECT C5 3 C4 C7 C11 CONECT C6 4 C1 C12 C16 S1 CONECT N1 3 C3 C14 HN1 CONECT C2 3 C12 O1 O2 CONECT N3 3 C12 C13 HN3 CONECT C4 4 C5 C3 N2 H4 CONECT C1 4 C6 H1 H1A H1B CONECT C3 3 N1 C4 O3 CONECT C7 3 C8 C5 H7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 H11 CONECT C12 4 C6 C2 N3 H12 CONECT C13 4 N3 C14 S1 H13 CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 C14 O4 H15 CONECT C16 4 C6 H16 H16A H16B CONECT N2 3 C4 HN2 HN2A CONECT O1 2 C2 HO1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT O4 1 C15 CONECT S1 2 C6 C13 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO1 1 O1 END HET AIX 45 HETSYN AIX AMPICILLIN (open form) HETNAM AIX (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}- HETNAM 2 AIX 2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic HETNAM 3 AIX acid FORMUL AIX C16 H21 N3 O4 S1 RESIDUE AIZ 61 CONECT C1 3 C2 C3 N4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 C8 CONECT N4 2 C1 N9 CONECT C5 3 C2 N9 C10 CONECT C6 3 C2 C11 H6 CONECT C7 3 C3 C12 H7 CONECT C8 3 C3 C13 H8 CONECT N9 3 N4 C5 HN9 CONECT C10 3 C5 C14 H10 CONECT C11 3 C6 C14 H11 CONECT C12 3 C7 C15 N16 CONECT C13 3 C8 C15 C17 CONECT C14 3 C10 C11 N18 CONECT C15 3 C12 C13 H15 CONECT N16 3 C12 C19 H16 CONECT C17 3 C13 O20 O35 CONECT N18 3 C14 C21 H18 CONECT C19 3 N16 C22 O23 CONECT O20 2 C17 H20 CONECT C21 3 N18 C24 C25 CONECT C22 4 C19 C26 H221 H222 CONECT O23 1 C19 CONECT C24 3 C21 C27 CL28 CONECT C25 3 C21 C29 H25 CONECT C26 4 C22 C30 H261 H262 CONECT C27 3 C24 C31 H27 CONECT CL28 1 C24 CONECT C29 3 C25 C31 H29 CONECT C30 4 C26 N32 H301 H302 CONECT C31 3 C27 C29 H31 CONECT N32 3 C30 C33 C34 CONECT C33 4 N32 H331 H332 H333 CONECT C34 4 N32 H341 H342 H343 CONECT O35 1 C17 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H18 1 N18 CONECT H20 1 O20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET AIZ 61 HETNAM AIZ 3-{6-[(2-CHLOROPHENYL)AMINO]-1H-INDAZOL-3-YL}-5-{[4-(DI HETNAM 2 AIZ METHYLAMINO)BUTANOYL]AMINO}BENZOIC ACID FORMUL AIZ C26 H26 Cl1 N5 O3 RESIDUE AJ1 26 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 S11 CONECT C10 3 C5 C9 H10 CONECT S11 2 C9 C12 CONECT C12 3 S11 N13 N14 CONECT N13 2 C8 C12 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 H151 H152 H153 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 N4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET AJ1 26 HETNAM AJ1 N-(2-METHYLAMINO)-1,3-BENZOTHIAZOL-6-YL)ACETAMIDE FORMUL AJ1 C10 H11 N3 O1 S1 RESIDUE AJ2 21 CONECT O 2 C4 H1 CONECT C4 3 O N C3 CONECT N 2 C4 C5 CONECT C5 3 N C6 C10 CONECT C6 3 C5 C2 C7 CONECT C2 3 C6 C1 C3 CONECT C1 4 C2 H2 H3 H4 CONECT C3 3 C4 C2 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C5 C9 H9 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C3 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H1 1 O END HET AJ2 21 HETNAM AJ2 4-methylquinolin-2-ol FORMUL AJ2 C10 H9 N1 O1 RESIDUE AJ3 19 CONECT S5 2 C6B HS5 CONECT C6B 3 S5 C7 H6B CONECT C7 3 C6B C8B H7 CONECT C8B 4 C7 S9 H8B1 H8B2 CONECT S9 3 C8B C10 O13 CONECT C10 4 S9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 H121 H122 CONECT O13 1 S9 CONECT HS5 1 S5 CONECT H6B 1 C6B CONECT H7 1 C7 CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET AJ3 19 HETNAM AJ3 3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL FORMUL AJ3 C6 H10 O1 S2 RESIDUE AJ4 31 CONECT CAA 4 CAM H1 H2 H3 CONECT CAM 3 CAA CAJ CAS CONECT CAJ 3 CAM CAQ H4 CONECT CAQ 3 CAJ OAB NAL CONECT OAB 1 CAQ CONECT NAL 3 CAQ CAR H5 CONECT CAR 3 NAL CAK CAS CONECT CAK 3 CAR CAO H6 CONECT CAS 3 CAM CAR CAI CONECT CAI 3 CAS CAH H7 CONECT CAH 3 CAI CAO H8 CONECT CAO 3 CAK CAH CAP CONECT CAP 3 CAO CAG CAN CONECT CAG 3 CAP CAE H9 CONECT CAE 3 CAG CAD H10 CONECT CAD 3 CAE CAF H11 CONECT CAF 3 CAD CAN H12 CONECT CAN 3 CAP CAF FAC CONECT FAC 1 CAN CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 NAL CONECT H6 1 CAK CONECT H7 1 CAI CONECT H8 1 CAH CONECT H9 1 CAG CONECT H10 1 CAE CONECT H11 1 CAD CONECT H12 1 CAF END HET AJ4 31 HETNAM AJ4 7-(2-fluorophenyl)-4-methylquinolin-2(1H)-one FORMUL AJ4 C16 H12 F1 N1 O1 RESIDUE AJ5 45 CONECT C4 4 C3 N5 H1 H2 CONECT C6 3 C8 N5 O7 CONECT C8 3 C6 C9 C27 CONECT C10 3 C9 C11 H3 CONECT C13 3 C12 C14 H4 CONECT C15 3 C14 C16 C23 CONECT C17 4 C16 H5 H6 H7 CONECT C24 3 C12 C23 H8 CONECT C1 4 O2 H9 H10 H11 CONECT O2 2 C1 C3 CONECT C3 4 C4 O2 H12 H13 CONECT N5 3 C4 C6 H14 CONECT O7 1 C6 CONECT C9 3 C8 C10 H15 CONECT C11 3 C10 C12 C25 CONECT C12 3 C13 C24 C11 CONECT C14 3 C13 C15 H16 CONECT C16 3 C15 C17 C18 CONECT C18 3 C16 C19 H17 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C23 H18 CONECT C23 3 C15 C24 N21 CONECT C25 3 C11 CL C27 CONECT CL 1 C25 CONECT C27 3 C8 C25 H19 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C10 CONECT H4 1 C13 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C24 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 N5 CONECT H15 1 C9 CONECT H16 1 C14 CONECT H17 1 C18 CONECT H18 1 N21 CONECT H19 1 C27 END HET AJ5 45 HETNAM AJ5 3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihyd HETNAM 2 AJ5 roquinolin-7-yl)benzamide FORMUL AJ5 C20 H19 Cl1 N2 O3 RESIDUE AJ6 33 CONECT C4 3 C3 O5 N6 CONECT C8 3 C21 N6 C9 CONECT C10 3 C9 C11 C19 CONECT C13 3 C12 C14 H1 CONECT C17 3 C11 C16 CL CONECT C20 3 C21 C19 H2 CONECT C21 3 C8 C20 C2 CONECT C1 4 C2 H3 H4 H5 CONECT C2 3 C21 C1 C3 CONECT C3 3 C4 C2 H6 CONECT O5 1 C4 CONECT N6 3 C4 C8 H7 CONECT C9 3 C8 C10 H8 CONECT C11 3 C10 C17 C12 CONECT C12 3 C13 C11 H9 CONECT C14 3 C13 N15 C16 CONECT N15 3 C14 H10 H11 CONECT C16 3 C17 C14 H12 CONECT CL 1 C17 CONECT C19 3 C10 C20 H13 CONECT H1 1 C13 CONECT H2 1 C20 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C3 CONECT H7 1 N6 CONECT H8 1 C9 CONECT H9 1 C12 CONECT H10 1 N15 CONECT H11 1 N15 CONECT H12 1 C16 CONECT H13 1 C19 END HET AJ6 33 HETNAM AJ6 7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one FORMUL AJ6 C16 H13 Cl1 N2 O1 RESIDUE AJ7 54 CONECT C4 3 C3 O5 N6 CONECT C8 3 N6 C9 C31 CONECT C10 3 C9 C11 C29 CONECT C13 3 C12 C14 H1 CONECT C15 3 C14 O16 N17 CONECT C21 4 C22 N20 H2 H3 CONECT C22 4 C21 O23 H4 H5 CONECT C24 4 O23 C25 H6 H7 CONECT C26 3 C14 C27 H8 CONECT C1 4 C2 H9 H10 H11 CONECT C2 3 C1 C3 C31 CONECT C3 3 C4 C2 H12 CONECT O5 1 C4 CONECT N6 3 C4 C8 H13 CONECT C9 3 C8 C10 H14 CONECT C11 3 C10 C12 C27 CONECT C12 3 C13 C11 H15 CONECT C14 3 C13 C15 C26 CONECT O16 1 C15 CONECT N17 3 C15 C18 H16 CONECT C18 4 N17 C19 H17 H18 CONECT C19 4 C18 N20 H19 H20 CONECT N20 3 C21 C19 C25 CONECT O23 2 C22 C24 CONECT C25 4 C24 N20 H21 H22 CONECT C27 3 C26 C11 CL CONECT CL 1 C27 CONECT C29 3 C10 C30 H23 CONECT C30 3 C29 C31 H24 CONECT C31 3 C8 C2 C30 CONECT H1 1 C13 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C24 CONECT H7 1 C24 CONECT H8 1 C26 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C3 CONECT H13 1 N6 CONECT H14 1 C9 CONECT H15 1 C12 CONECT H16 1 N17 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C29 CONECT H24 1 C30 END HET AJ7 54 HETNAM AJ7 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N- HETNAM 2 AJ7 [2-(morpholin-4-yl)ethyl]benzamide FORMUL AJ7 C23 H24 Cl1 N3 O3 RESIDUE AJ8 34 CONECT C4 3 C3 O5 N6 CONECT C8 3 N6 C9 C23 CONECT C10 3 C21 C9 C11 CONECT C13 3 C12 C14 H1 CONECT C15 3 C14 O16 O17 CONECT C21 3 C10 C22 H2 CONECT C22 3 C21 C23 H3 CONECT C1 4 C2 H4 H5 H6 CONECT C2 3 C1 C3 C23 CONECT C3 3 C4 C2 H7 CONECT O5 1 C4 CONECT N6 3 C4 C8 H8 CONECT C9 3 C8 C10 H9 CONECT C11 3 C10 C12 C19 CONECT C12 3 C13 C11 H10 CONECT C14 3 C13 C15 C18 CONECT O16 2 C15 H11 CONECT O17 1 C15 CONECT C18 3 C14 C19 H12 CONECT C19 3 C11 C18 CL CONECT CL 1 C19 CONECT C23 3 C8 C22 C2 CONECT H1 1 C13 CONECT H2 1 C21 CONECT H3 1 C22 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C3 CONECT H8 1 N6 CONECT H9 1 C9 CONECT H10 1 C12 CONECT H11 1 O16 CONECT H12 1 C18 END HET AJ8 34 HETNAM AJ8 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)ben HETNAM 2 AJ8 zoic acid FORMUL AJ8 C17 H12 Cl1 N1 O3 RESIDUE AJA 65 CONECT O27 1 C16 CONECT C16 3 O27 O26 C10 CONECT O26 2 C16 HO26 CONECT C10 3 C16 C9 C11 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 C13 H8 CONECT C7 3 C8 C6 C2 CONECT C6 3 C7 O15 C5 CONECT O15 2 C6 HO15 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C19 C3 CONECT C19 4 C4 C25 C20 C24 CONECT C25 4 C19 H251 H252 H253 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C28 H231 H232 CONECT C28 4 C23 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT C24 4 C19 H241 H242 H243 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 O1 CONECT O1 2 C2 C14 CONECT C14 4 O1 C18 C17 C13 CONECT C18 4 C14 H181 H182 H183 CONECT C17 4 C14 H171 H172 H173 CONECT C13 4 C8 C14 C12 H13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 3 C10 C12 H11 CONECT HO26 1 O26 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT HO15 1 O15 CONECT H5 1 C5 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H3 1 C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 END HET AJA 65 HETSYN AJA AJULEMIC ACID; CT-3; IP-751; 1',1'-DIMETHYLHEPTYL-DELTA HETSYN 2 AJA 8-TETRAHYDROCANNABINOL-11-OIC ACID HETNAM AJA (6AR,10AR)-3-(1,1-DIMETHYLHEPTYL)-1-HYDROXY-6,6-DIMETHY HETNAM 2 AJA L-6A,7,10,10A-TETRAHYDRO-6H-BENZO[C]CHROMENE-9-CARBOXYL HETNAM 3 AJA IC ACID FORMUL AJA C25 H36 O4 RESIDUE AJB 37 CONECT C4 3 C10 C3 H4 CONECT C5 3 C9 C11 H5 CONECT C6 3 C8 S22 H6 CONECT C7 3 N16 N20 H7 CONECT C8 3 C6 C1 N17 CONECT C10 3 C4 C11 N15 CONECT C13 3 N18 N20 S23 CONECT C1 4 C8 H1 H1A H1B CONECT C2 4 N20 H2 H2A H2B CONECT C3 3 C4 C9 H3 CONECT C9 3 C5 C3 S23 CONECT C11 3 C5 C10 C14 CONECT C12 3 N17 N19 S22 CONECT C14 3 C11 N19 O21 CONECT N15 3 C10 HN15 HN1A CONECT N16 2 C7 N18 CONECT N17 2 C8 C12 CONECT N18 2 C13 N16 CONECT N19 3 C12 C14 HN19 CONECT N20 3 C7 C13 C2 CONECT O21 1 C14 CONECT S22 2 C6 C12 CONECT S23 2 C13 C9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT HN19 1 N19 END HET AJB 37 HETSYN AJB 2-amino-5-(4-methyl-4H-[1,2,4]triazole-3-yl-sulfanyl)-N HETSYN 2 AJB -(4-methyl-thiazole-2-yl)benzamide HETNAM AJB 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1 HETNAM 2 AJB ,2,4-triazol-3-yl)sulfanyl]benzamide FORMUL AJB C14 H14 N6 O1 S2 RESIDUE AJD 32 CONECT OAA 2 CAM H15 CONECT OAB 1 CAM CONECT BRAC 1 CAN CONECT CAD 3 CAE CAN HAD CONECT CAE 3 CAD CAO HAE CONECT CAF 3 CAN CAP HAF CONECT CAG 4 CAH CAI HAG HAGA CONECT CAH 4 CAG NAK HAH HAHA CONECT CAI 4 CAG CAQ HAI HAIA CONECT CAJ 4 NAK CAQ HAJ HAJA CONECT NAK 3 CAH CAJ HNAK CONECT NAL 3 CAO CAQ HNAL CONECT CAM 3 OAA OAB CAP CONECT CAN 3 BRAC CAD CAF CONECT CAO 3 CAE NAL CAP CONECT CAP 3 CAF CAM CAO CONECT CAQ 4 CAI CAJ NAL HAQ CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAK 1 NAK CONECT HNAL 1 NAL CONECT HAQ 1 CAQ CONECT H15 1 OAA END HET AJD 32 HETNAM AJD 5-bromo-2-[(3R)-piperidin-3-ylamino]benzoic acid FORMUL AJD C12 H15 Br1 N2 O2 RESIDUE AJH 57 CONECT CAP 3 CAX CAB HAP CONECT CAX 3 CAP CAO HAX CONECT CAO 3 CAX CAJ CAY CONECT CAJ 3 CAO OAW OBD CONECT OAW 2 CAJ HOAW CONECT OBD 1 CAJ CONECT CAY 3 CAO CAQ HAY CONECT CAQ 3 CAY CAB HAQ CONECT CAB 3 CAP CAQ CAA CONECT CAA 3 CAB OAN NAD CONECT OAN 1 CAA CONECT NAD 3 CAA CAR CBE CONECT CAR 4 NAD CAS HAR HARA CONECT CAS 4 CAR NAE HAS HASA CONECT CBE 4 NAD CBC HBE HBEA CONECT CBC 4 CBE CBF HBC HBCA CONECT CBF 4 CBC NAE HBF HBFA CONECT NAE 3 CAS CBF CAC CONECT CAC 3 NAE OAU CAF CONECT OAU 1 CAC CONECT CAF 4 CAC CAV HAF HAFA CONECT CAV 4 CAF NBG CAT HAV CONECT NBG 3 CAV HNBG HNBA CONECT CAT 4 CAV CAG HAT HATA CONECT CAG 3 CAT CAM CAI CONECT CAM 3 CAG CAL HAM CONECT CAL 3 CAM FBB CAK CONECT FBB 1 CAL CONECT CAK 3 CAL FBA CAH CONECT FBA 1 CAK CONECT CAH 3 CAK CAI HAH CONECT CAI 3 CAG CAH FAZ CONECT FAZ 1 CAI CONECT HAP 1 CAP CONECT HAX 1 CAX CONECT HOAW 1 OAW CONECT HAY 1 CAY CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAV 1 CAV CONECT HNBG 1 NBG CONECT HNBA 1 NBG CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAM 1 CAM CONECT HAH 1 CAH END HET AJH 57 HETNAM AJH 4-({4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]- HETNAM 2 AJH 1,4-diazepan-1-yl}carbonyl)benzoic acid FORMUL AJH C23 H24 F3 N3 O4 RESIDUE AJI 45 CONECT C1 4 C11 H1 H1A H1B CONECT C2 4 N25 H2 H2A H2B CONECT C3 3 C5 C12 H3 CONECT C4 3 C6 C12 H4 CONECT C5 3 C3 C13 H5 CONECT C6 3 C4 C13 H6 CONECT C7 3 C8 C14 H7 CONECT C8 3 C7 C15 H8 CONECT C9 3 C11 S28 H9 CONECT C10 3 N20 N25 H10 CONECT C11 3 C1 C9 N21 CONECT C12 3 C3 C4 F27 CONECT C13 3 C5 C6 S29 CONECT C14 3 C7 C16 S29 CONECT C15 3 C8 N22 S30 CONECT C16 3 C14 C19 N22 CONECT C17 3 N21 N24 S28 CONECT C18 3 N23 N25 S30 CONECT C19 3 C16 N24 O26 CONECT N20 2 C10 N23 CONECT N21 2 C11 C17 CONECT N22 2 C15 C16 CONECT N23 2 C18 N20 CONECT N24 3 C17 C19 HN24 CONECT N25 3 C2 C10 C18 CONECT O26 1 C19 CONECT F27 1 C12 CONECT S28 2 C9 C17 CONECT S29 2 C13 C14 CONECT S30 2 C15 C18 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN24 1 N24 END HET AJI 45 HETSYN AJI 3-[(4-fluorophenyl)thio]-N-(4-methyl-1,3-thiazol-2-yl)- HETSYN 2 AJI 6-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]pyridine-2-carb HETSYN 3 AJI oxamide HETNAM AJI 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2- HETNAM 2 AJI yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridin HETNAM 3 AJI e-2-carboxamide FORMUL AJI C19 H15 F1 N6 O1 S3 RESIDUE AJM 44 CONECT O1 2 C15 HO1 CONECT C15 4 O1 C5 C14 H15 CONECT C5 4 C15 C4 C6 C1 CONECT C4 4 C5 C3 H41 H42 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C11 3 C6 C10 N1 CONECT C10 3 C9 C11 H10 CONECT C14 4 C15 C13 C3 H14 CONECT C13 4 C14 C16 C12 H13 CONECT C16 4 C13 C17 H161 H162 CONECT C3 4 C4 C14 N2 H3 CONECT N2 3 C3 C17 C2 CONECT C17 4 C16 N2 O2 H17 CONECT O2 2 C17 HO2 CONECT C2 4 N2 C12 C1 H2 CONECT C12 4 C13 C2 H121 H122 CONECT C1 4 C5 C2 N1 H1 CONECT N1 3 C11 C1 C18 CONECT C18 4 N1 H181 H182 H183 CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 C3 CONECT H17 1 C17 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1 1 C1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET AJM 44 HETNAM AJM AJMALINE FORMUL AJM C18 H22 N2 O2 RESIDUE AJN 50 CONECT O1 1 C13 CONECT C13 3 O1 O2 C11 CONECT O2 2 C13 C14 CONECT C14 4 O2 H1 H2 H3 CONECT C11 3 C13 C12 C10 CONECT C12 3 C11 O H4 CONECT O 2 C12 C1 CONECT C1 4 O C C2 H5 CONECT C 4 C1 H6 H7 H8 CONECT C10 4 C11 C2 C9 H9 CONECT C2 4 C1 C10 C3 H10 CONECT C9 4 C10 C8 H11 H12 CONECT C8 4 C9 N C7 H13 CONECT N 3 C8 C3 C4 CONECT C3 4 C2 N H15 H16 CONECT C7 3 C8 N1 C6 CONECT N1 3 C7 C15 H17 CONECT C15 3 N1 C20 C16 CONECT C20 3 C15 C6 C19 CONECT C6 3 C7 C20 C5 CONECT C5 4 C6 C4 H18 H19 CONECT C4 4 N C5 H20 H21 CONECT C19 3 C20 C18 H22 CONECT C18 3 C19 C17 H23 CONECT C17 3 C18 C16 H24 CONECT C16 3 C15 C17 H25 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C12 CONECT H5 1 C1 CONECT H6 1 C CONECT H7 1 C CONECT H8 1 C CONECT H9 1 C10 CONECT H10 1 C2 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C8 CONECT H15 1 C3 CONECT H16 1 C3 CONECT H17 1 N1 CONECT H18 1 C5 CONECT H19 1 C5 CONECT H20 1 C4 CONECT H21 1 C4 CONECT H22 1 C19 CONECT H23 1 C18 CONECT H24 1 C17 CONECT H25 1 C16 END HET AJN 50 HETSYN AJN methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimb HETSYN 2 AJN an-16-carboxylate HETNAM AJN Ajmalicine FORMUL AJN C21 H24 N2 O3 RESIDUE AJZ 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAQ CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAF CONECT C5 3 C4 C6 SAO CONECT C6 3 N1 C5 NAV CONECT OAA 2 CAP HOAA CONECT CAB 3 CAD CAE HAB CONECT CAC 3 CAF SAO HAC CONECT CAD 3 CAB CAP HAD CONECT CAE 3 CAB CAQ HAE CONECT CAF 3 C4 CAC HAF CONECT CAG 3 CAP CAQ HAG CONECT CAH 4 CAJ OAN HAH HAHA CONECT CAI 4 CAK OAN HAI HAIA CONECT CAJ 4 CAH NAV HAJ HAJA CONECT CAK 4 CAI NAV HAK HAKA CONECT OAN 2 CAH CAI CONECT SAO 2 C5 CAC CONECT CAP 3 OAA CAD CAG CONECT CAQ 3 C2 CAE CAG CONECT NAV 3 C6 CAJ CAK CONECT HOAA 1 OAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET AJZ 37 HETNAM AJZ 3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol FORMUL AJZ C16 H15 N3 O2 S1 RESIDUE AK1 46 CONECT C31 3 C27 N30 H31 CONECT C27 3 C31 C12 S28 CONECT C23 4 F26 F24 F25 C18 CONECT C17 3 C15 C18 H17 CONECT C20 3 C19 C21 H20 CONECT C15 3 C17 C21 N22 CONECT C12 4 C27 C11 H12 H12A CONECT C14 3 N22 N13 O16 CONECT C11 4 C12 N10 H11 H11A CONECT C9 3 C4 N10 N8 CONECT C7 3 N6 N8 H7 CONECT C4 3 C9 C3 S5 CONECT C3 3 C4 C2 N6 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 S5 H1 CONECT F26 1 C23 CONECT N30 2 C31 C29 CONECT C29 3 N30 S28 N13 CONECT S28 2 C27 C29 CONECT N6 2 C7 C3 CONECT N10 3 C11 C9 HN10 CONECT N8 2 C9 C7 CONECT S5 2 C4 C1 CONECT F24 1 C23 CONECT F25 1 C23 CONECT C18 3 C23 C17 C19 CONECT C19 3 C20 C18 H19 CONECT C21 3 C20 C15 H21 CONECT N22 3 C15 C14 HN22 CONECT N13 3 C14 C29 HN13 CONECT O16 1 C14 CONECT H31 1 C31 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN10 1 N10 CONECT H19 1 C19 CONECT H21 1 C21 CONECT HN22 1 N22 CONECT HN13 1 N13 END HET AK1 46 HETNAM AK1 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-th HETNAM 2 AK1 iazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea FORMUL AK1 C19 H15 F3 N6 O1 S2 RESIDUE AK2 43 CONECT C27 3 C26 C22 H27 CONECT C26 3 C27 C25 H26 CONECT C24 3 C23 CL28 C25 CONECT C23 3 C24 C22 H23 CONECT C22 3 C27 C23 N20 CONECT C17 3 C13 N16 H17 CONECT C15 3 N18 N16 S14 CONECT C12 4 C13 C11 H12 H12A CONECT C13 3 C17 C12 S14 CONECT C11 4 C12 N10 H11 H11A CONECT C9 3 C8 C2 H9 CONECT C8 3 C9 S7 H8 CONECT C4 3 N5 N3 H4 CONECT C6 3 C1 N10 N5 CONECT C2 3 C9 C1 N3 CONECT C1 3 C6 C2 S7 CONECT CL28 1 C24 CONECT C25 3 C26 C24 H25 CONECT N20 3 C22 C19 HN20 CONECT C19 3 N20 O21 N18 CONECT O21 1 C19 CONECT N18 3 C15 C19 HN18 CONECT N16 2 C17 C15 CONECT S14 2 C15 C13 CONECT N10 3 C11 C6 HN10 CONECT N5 2 C4 C6 CONECT N3 2 C4 C2 CONECT S7 2 C8 C1 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H25 1 C25 CONECT HN20 1 N20 CONECT HN18 1 N18 CONECT HN10 1 N10 END HET AK2 43 HETNAM AK2 1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-yl HETNAM 2 AK2 amino)ethyl]-1,3-thiazol-2-yl}urea FORMUL AK2 C18 H15 Cl1 N6 O1 S2 RESIDUE AK3 49 CONECT C31 3 C15 N30 H31 CONECT N29 3 C14 C32 N30 CONECT C24 3 C23 C19 H24 CONECT C23 3 C24 C22 C25 CONECT C22 3 C23 C21 H22 CONECT C17 3 N16 N18 H17 CONECT C20 3 C21 C19 H20 CONECT C15 3 C31 C14 N16 CONECT C13 3 C14 N18 N1 CONECT C14 3 N29 C15 C13 CONECT C10 3 N11 O12 N9 CONECT C8 3 N7 S5 N9 CONECT C4 3 C6 C3 S5 CONECT C6 3 C4 N7 H6 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 N1 H2 H2A CONECT F28 1 C25 CONECT N7 2 C8 C6 CONECT S5 2 C8 C4 CONECT C32 4 N29 H32 H32A H32B CONECT N30 2 C31 N29 CONECT N16 2 C17 C15 CONECT N18 2 C17 C13 CONECT N1 3 C13 C2 HN1 CONECT C25 4 C23 F28 F26 F27 CONECT F26 1 C25 CONECT F27 1 C25 CONECT C21 3 C22 C20 H21 CONECT C19 3 C24 C20 N11 CONECT N11 3 C10 C19 HN11 CONECT O12 1 C10 CONECT N9 3 C10 C8 HN9 CONECT H31 1 C31 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT HN1 1 N1 CONECT H21 1 C21 CONECT HN11 1 N11 CONECT HN9 1 N9 END HET AK3 49 HETNAM AK3 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)ami HETNAM 2 AK3 no]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)pheny HETNAM 3 AK3 l]urea FORMUL AK3 C19 H17 F3 N8 O1 S1 RESIDUE AK4 49 CONECT C30 3 O32 O31 C29 CONECT C28 3 C15 N27 H28 CONECT C24 3 C23 C19 H24 CONECT C23 3 C24 C22 CL25 CONECT C22 3 C23 C21 H22 CONECT C17 3 N18 N16 H17 CONECT C20 3 C19 C21 H20 CONECT C15 3 C28 C14 N16 CONECT C13 3 C14 N18 N1 CONECT C14 3 C15 C13 N26 CONECT C10 3 N9 O12 N11 CONECT C8 3 S5 N7 N9 CONECT C4 3 C6 C3 S5 CONECT C6 3 C4 N7 H6 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 N1 H2 H2A CONECT O32 2 C30 HO32 CONECT O31 1 C30 CONECT C29 4 C30 N26 H29 H29A CONECT N26 3 C14 C29 N27 CONECT N27 2 C28 N26 CONECT N18 2 C17 C13 CONECT N16 2 C17 C15 CONECT N1 3 C13 C2 HN1 CONECT S5 2 C8 C4 CONECT N7 2 C8 C6 CONECT N9 3 C10 C8 HN9 CONECT O12 1 C10 CONECT N11 3 C10 C19 HN11 CONECT C19 3 C24 C20 N11 CONECT CL25 1 C23 CONECT C21 3 C22 C20 H21 CONECT H28 1 C28 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO32 1 O32 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HN1 1 N1 CONECT HN9 1 N9 CONECT HN11 1 N11 CONECT H21 1 C21 END HET AK4 49 HETNAM AK4 (7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazo HETNAM 2 AK4 l-5-yl)ethyl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)ac HETNAM 3 AK4 etic acid FORMUL AK4 C19 H17 Cl1 N8 O3 S1 RESIDUE AK5 51 CONECT C28 3 C27 C23 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C24 3 C23 C25 H24 CONECT C23 3 C28 C24 N22 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 C18 H17 CONECT O19 2 C18 C29 CONECT C20 3 C15 O21 N22 CONECT C15 3 C16 C20 C14 CONECT C13 3 C14 N11 C18 CONECT C14 3 C15 C13 H14 CONECT C9 3 N8 N10 H9 CONECT C7 3 C6 N31 N8 CONECT C5 3 C6 N10 S4 CONECT C6 3 C7 C5 BR30 CONECT C3 3 C1 O12 N11 CONECT C2 4 C1 S4 H2 H2A CONECT C1 4 C3 C2 H1 H1A CONECT BR30 1 C6 CONECT N31 3 C7 HN31 HN3A CONECT N8 2 C9 C7 CONECT N10 2 C9 C5 CONECT S4 2 C5 C2 CONECT O12 1 C3 CONECT N11 3 C13 C3 HN11 CONECT C18 3 C17 O19 C13 CONECT C29 4 O19 H29 H29A H29B CONECT O21 1 C20 CONECT N22 3 C23 C20 HN22 CONECT C25 3 C26 C24 H25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN31 1 N31 CONECT HN3A 1 N31 CONECT HN11 1 N11 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN22 1 N22 CONECT H25 1 C25 END HET AK5 51 HETNAM AK5 3-({3-[(6-amino-5-bromopyrimidin-4-yl)sulfanyl]propanoy HETNAM 2 AK5 l}amino)-4-methoxy-N-phenylbenzamide FORMUL AK5 C21 H20 Br1 N5 O3 S1 RESIDUE AK6 57 CONECT C30 3 C25 C29 H30 CONECT C28 3 C29 N31 N27 CONECT C26 3 C25 N27 H26 CONECT C24 4 S4 C25 H24 H24A CONECT C23 4 O13 H23 H23A H23B CONECT C22 3 C17 C21 H22 CONECT C17 3 C22 N16 C18 CONECT C20 3 C21 C19 H20 CONECT C12 3 C11 C7 O13 CONECT C14 3 C9 O15 N16 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C8 CONECT C8 3 C9 C7 H8 CONECT C7 3 C12 C8 N5 CONECT C3 3 C1 N5 O6 CONECT C2 4 C1 S4 H2 H2A CONECT C1 4 C3 C2 H1 H1A CONECT O15 1 C14 CONECT N16 3 C17 C14 HN16 CONECT C21 3 C22 C20 H21 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT O13 2 C23 C12 CONECT N5 3 C7 C3 HN5 CONECT O6 1 C3 CONECT S4 2 C24 C2 CONECT C25 3 C30 C26 C24 CONECT C29 3 C30 C28 C33 CONECT C33 3 C29 C32 H33 CONECT C32 3 C33 N31 H32 CONECT N31 3 C28 C32 HN31 CONECT N27 2 C28 C26 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN16 1 N16 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H18 1 C18 CONECT HN5 1 N5 CONECT H33 1 C33 CONECT H32 1 C32 CONECT HN31 1 N31 END HET AK6 57 HETNAM AK6 4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-y HETNAM 2 AK6 lmethyl)sulfanyl]propanoyl}amino)benzamide FORMUL AK6 C25 H24 N4 O3 S1 RESIDUE AK7 45 CONECT N29 3 C2 HN29 HN2A CONECT C24 3 C23 C19 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C16 3 O18 N15 N17 CONECT O18 1 C16 CONECT C20 3 C19 C21 H20 CONECT C12 3 N13 S11 N15 CONECT C14 3 C10 N13 H14 CONECT C10 3 C14 C9 S11 CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 N7 H8 H8A CONECT C4 3 N5 N3 H4 CONECT C6 3 C1 N5 N7 CONECT C2 3 N29 C1 N3 CONECT C1 3 C6 C2 BR30 CONECT BR30 1 C1 CONECT N5 2 C4 C6 CONECT N3 2 C4 C2 CONECT N7 3 C8 C6 HN7 CONECT N13 2 C12 C14 CONECT S11 2 C12 C10 CONECT N15 3 C16 C12 HN15 CONECT N17 3 C16 C19 HN17 CONECT C19 3 C24 C20 N17 CONECT C21 3 C22 C20 C25 CONECT C25 4 C21 F26 F27 F28 CONECT F26 1 C25 CONECT F27 1 C25 CONECT F28 1 C25 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT HN15 1 N15 CONECT HN17 1 N17 END HET AK7 45 HETNAM AK7 1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1, HETNAM 2 AK7 3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea FORMUL AK7 C17 H15 Br1 F3 N7 O1 S1 RESIDUE AK8 57 CONECT N1 2 C1 C2 CONECT N3 2 C8 C9 CONECT C4 3 N2 C3 H4 CONECT C5 3 C6 C2 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N3 C7 H8 CONECT C10 4 N4 H10 H10A H10B CONECT C13 3 C12 C14 H13 CONECT C15 3 C16 C14 H15 CONECT C17 4 C16 H17 H17A H17B CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C19 C23 H24 CONECT N4 3 C10 C1 HN4 CONECT C1 3 N1 N4 N2 CONECT N2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 N1 C5 C3 CONECT C9 3 N3 C5 O1 CONECT O1 2 C9 C11 CONECT C11 3 O1 C16 C12 CONECT C16 3 C15 C17 C11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 N5 CONECT N5 3 C14 C18 HN5 CONECT C18 3 N5 O2 N6 CONECT O2 1 C18 CONECT N6 3 C18 C19 HN6 CONECT C19 3 C20 C24 N6 CONECT C23 3 C22 C24 C25 CONECT C25 4 C23 F2 F3 F1 CONECT F2 1 C25 CONECT F3 1 C25 CONECT F1 1 C25 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN4 1 N4 CONECT H3 1 C3 CONECT H12 1 C12 CONECT HN5 1 N5 CONECT HN6 1 N6 END HET AK8 57 HETNAM AK8 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridi HETNAM 2 AK8 n-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea FORMUL AK8 C25 H21 F3 N6 O2 RESIDUE AKA 105 CONECT O15 1 C42 CONECT C42 3 O15 C40 C39 CONECT C40 4 C42 C38 H401 H402 CONECT C38 4 C40 C37 H381 H382 CONECT C39 4 C42 C41 O14 H39 CONECT C41 4 C39 H411 H412 H413 CONECT O14 2 C39 C37 CONECT C37 4 C38 O14 O13 H37 CONECT O13 2 C37 C35 CONECT C35 4 O13 C34 C33 H35 CONECT C34 4 C35 C36 O11 H34 CONECT C36 4 C34 H361 H362 H363 CONECT O11 2 C34 C31 CONECT C33 4 C35 O12 C32 H33 CONECT O12 2 C33 H12 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 O11 C32 O4' H31 CONECT O4' 2 C31 C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O5' 2 C5' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C3' C8' C7' CONECT C8' 4 N3' H8'1 H8'2 H8'3 CONECT C7' 4 N3' H7'1 H7'2 H7'3 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O5' C2' O7 H1' CONECT O7 2 C1' C7 CONECT C7 4 O7 C8 C20 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O9 C13 C10 CONECT O9 2 C9 HO9 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C20 3 C7 C19 C6 CONECT C19 3 C20 C10 C11 CONECT C10 4 C9 C19 H101 H102 CONECT C11 3 C19 C18 H11 CONECT C18 3 C11 C17 C12 CONECT C17 3 C18 C6 C5 CONECT C6 3 C20 C17 O6 CONECT O6 2 C6 HO6 CONECT C12 3 C18 O3 C15 CONECT O3 1 C12 CONECT C15 3 C12 C1 C16 CONECT C1 3 C15 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C16 3 C15 C5 C4 CONECT C5 3 C17 C16 O5 CONECT O5 1 C5 CONECT C4 3 C3 C16 O4 CONECT O4 2 C4 HO4 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H37 1 C37 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H33 1 C33 CONECT H12 1 O12 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H3' 1 C3' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 END HET AKA 105 HETSYN AKA 10-{4-DIMETHYLAMINO-5-[4-HYDROXY-6-METHYL-5-(6-METHYL-5 HETSYN 2 AKA -OXO-TETRAHYDRO-PYRAN-2-YLOXY)-TETRAHYDRO-PYRANE-2-YLOX HETSYN 3 AKA Y]-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY}-8-ETHYL-1,8,11-TR HETSYN 4 AKA IHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE HETNAM AKA 10-DECARBOXYMETHYLACLACINOMYCIN A (DCMAA) FORMUL AKA C40 H51 N1 O13 RESIDUE AKB 15 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 N4 H21 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 H41 H42 H43 CONECT O3 1 C3 CONECT N4 3 C2 HN41 HN42 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET AKB 15 HETNAM AKB 2-AMINO-3-KETOBUTYRIC ACID FORMUL AKB C4 H7 N1 O3 RESIDUE AKC 85 CONECT O01 2 C02 C44 CONECT C02 3 O01 O03 NP4 CONECT O03 1 C02 CONECT NP4 3 C02 C05 HP4 CONECT C05 4 NP4 C06 C36 H05 CONECT C06 4 C05 O07 C08 H06 CONECT O07 2 C06 H07 CONECT C08 4 C06 C09 H081 H082 CONECT C09 4 C08 C10 C17 N29 CONECT C10 4 C09 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C09 O18 C35 CONECT O18 1 C17 CONECT C19 4 C20 C28 C35 H19 CONECT C20 4 C19 C22 O49 H20 CONECT C22 4 C20 C23 N50 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C19 C23 C27 CONECT N29 3 C09 C30 H29 CONECT C30 3 N29 C35 H30 CONECT C35 3 C17 C19 C30 CONECT C36 4 C05 C37 H361 H362 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT C44 4 O01 C45 H441 H442 CONECT C45 4 C44 O46 H451 H452 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT O49 2 C20 C51 CONECT N50 3 C22 C51 H50 CONECT C51 3 O49 N50 O52 CONECT O52 1 C51 CONECT HP4 1 NP4 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 O07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H50 1 N50 END HET AKC 85 HETSYN AKC 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R, HETSYN 2 AKC 8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL- HETSYN 3 AKC 8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUT HETSYN 4 AKC AN-2-YLCARBAMATE HETNAM AKC 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3 HETNAM 2 AKC A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-B HETNAM 3 AKC ENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDR HETNAM 4 AKC OXYPROPYLCARBAMATE FORMUL AKC C36 H39 N3 O7 RESIDUE AKD 31 CONECT OAA 1 CAM CONECT OAB 1 CAM CONECT BRAC 1 CAN CONECT CAD 3 CAE CAN HAD CONECT CAE 3 CAD CAO HAE CONECT CAF 3 CAN CAP HAF CONECT CAG 4 CAH CAI HAG HAGA CONECT CAH 4 CAG NAK HAH HAHA CONECT CAI 4 CAG CAQ HAI HAIA CONECT CAJ 4 NAK CAQ HAJ HAJA CONECT NAK 3 CAH CAJ HNAK CONECT NAL 3 CAO CAQ HNAL CONECT CAM 3 OAA OAB CAP CONECT CAN 3 BRAC CAD CAF CONECT CAO 3 CAE NAL CAP CONECT CAP 3 CAF CAM CAO CONECT CAQ 4 CAI CAJ NAL HAQ CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAK 1 NAK CONECT HNAL 1 NAL CONECT HAQ 1 CAQ END HET AKD 31 HETNAM AKD 5-bromo-2-[(3S)-piperidin-3-ylamino]benzoate FORMUL AKD C12 H14 Br1 N2 O2 1- RESIDUE AKE 58 CONECT O01 1 C02 CONECT C02 3 O01 C03 C30 CONECT C03 3 C02 C04 C08 CONECT C04 3 C03 C05 H1 CONECT C05 3 C04 C06 H2 CONECT C06 3 C05 C07 H3 CONECT C07 3 C06 C08 H4 CONECT C08 3 C03 C07 C09 CONECT C09 3 C08 O10 C11 CONECT O10 1 C09 CONECT C11 3 C09 C12 C30 CONECT C12 3 C11 N13 C20 CONECT N13 3 C12 C14 H5 CONECT C14 4 N13 C15 H6 H7 CONECT C15 4 C14 N16 H8 H9 CONECT N16 3 C15 C17 H10 CONECT C17 4 N16 C18 H12 H13 CONECT C18 4 C17 O19 H14 H15 CONECT O19 2 C18 H16 CONECT C20 3 C12 C21 H17 CONECT C21 3 C20 C22 H18 CONECT C22 3 C21 N23 C30 CONECT N23 3 C22 C24 H19 CONECT C24 4 N23 C25 H20 H21 CONECT C25 4 C24 N26 H22 H23 CONECT N26 3 C25 C27 H24 CONECT C27 4 N26 C28 H26 H27 CONECT C28 4 C27 O29 H28 H29 CONECT O29 2 C28 H30 CONECT C30 3 C02 C11 C22 CONECT H1 1 C04 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 C07 CONECT H5 1 N13 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 N16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 O19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 N23 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 N26 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C28 CONECT H30 1 O29 END HET AKE 58 HETSYN AKE ametantrone HETNAM AKE 1,4-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracen HETNAM 2 AKE e-9,10-dione FORMUL AKE C22 H28 N4 O4 RESIDUE AKG 16 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O5 C3 CONECT O5 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 END HET AKG 16 HETNAM AKG 2-OXOGLUTARIC ACID FORMUL AKG C5 H6 O5 RESIDUE AKH 18 CONECT C6 3 C5 C7 H6 CONECT C5 3 C6 C1 C4 CONECT C1 3 C5 C2 H1 CONECT C2 3 C1 O3 H2 CONECT C7 3 C6 C8 H7A CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 C4 CONECT C10 3 C9 O11 O12 CONECT O11 2 C10 H11 CONECT C4 3 C5 C9 O3 CONECT O12 1 C10 CONECT O3 2 C2 C4 CONECT H6 1 C6 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C8 CONECT H11 1 O11 END HET AKH 18 HETNAM AKH 1-BENZOFURAN-7-CARBOXYLIC ACID FORMUL AKH C9 H6 O3 RESIDUE AKI 67 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NBN CONECT C5 3 C4 C6 CAG CONECT C6 3 N1 C5 OAI CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD CAG CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE HAF CONECT CAG 3 C5 CAC CAH CONECT CAH 3 CAG OAI CAL CONECT OAI 2 C6 CAH CONECT CAL 3 CAH CAM CAQ CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAL CAP HAQ CONECT CAV 4 CAW NBN HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 3 CAW CAY CBC CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB NBD CONECT CBB 3 CBA CBC HBB CONECT CBC 3 CAX CBB HBC CONECT NBD 3 CBA CBE HNBD CONECT CBE 3 NBD NBF OBM CONECT NBF 3 CBE CBG HNBF CONECT CBG 3 NBF CBH CBL CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBH CBJ HBI CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CBL HBK CONECT CBL 3 CBG CBK HBL CONECT OBM 1 CBE CONECT NBN 3 C4 CAV HNBN CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HNBD 1 NBD CONECT HNBF 1 NBF CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBL 1 CBL CONECT HNBN 1 NBN END HET AKI 67 HETNAM AKI 1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]e HETNAM 2 AKI thyl}phenyl)-3-phenylurea FORMUL AKI C33 H27 N5 O2 RESIDUE AKK 11 CONECT CA 4 CB HA1 HA2 HA3 CONECT CB 3 CA CC HB1 CONECT CC 3 CB ND HC1 CONECT ND 3 CC HND1 HND2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HND1 1 ND CONECT HB1 1 CB CONECT HC1 1 CC CONECT HND2 1 ND END HET AKK 11 HETNAM AKK (1Z)-prop-1-en-1-amine FORMUL AKK C3 H7 N1 RESIDUE AKL 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD2 OD1 CONECT OD2 2 CG HD2 CONECT OD1 1 CG CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C CL1 HM1 HM2 CONECT CL1 1 CM CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HM1 1 CM CONECT HM2 1 CM END HET AKL 18 HETSYN AKL ASPARTIC ACID CHLOROMETHYL KETONE HETNAM AKL 3-AMINO-5-CHLORO-4-OXOPENTANOIC ACID FORMUL AKL C5 H8 Cl1 N1 O3 RESIDUE AKM 65 CONECT O2P 2 P H1 CONECT P 4 O2P O1P OPP O5' CONECT O1P 1 P CONECT OPP 2 P P2 CONECT P2 4 OPP O3P O1 O4P CONECT O3P 1 P2 CONECT O1 2 P2 C1 CONECT C1 4 O1 C2 O5 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C3M N3 C4 CONECT C3M 4 C3 H5 H6 H7 CONECT N3 3 C3 H8 H9 CONECT C4 4 C3 O4A O4B C5 CONECT O4A 2 C4 H11 CONECT O4B 2 C4 H12 CONECT C5 4 C4 C6 O5 H13 CONECT C6 4 C5 H14 H15 H16 CONECT O5 2 C1 C5 CONECT O4P 2 P2 H17 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H18 H19 CONECT C4' 4 C5' C3' O4' H20 CONECT C3' 4 C4' O3' C2' H21 CONECT O3' 2 C3' H22 CONECT C2' 4 C3' C1' H23 H24 CONECT C1' 4 C2' O4' N11 H25 CONECT O4' 2 C4' C1' CONECT N11 3 C1' C21 C61 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H26 CONECT C41 3 N31 O41 C51 CONECT O41 1 C41 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 H27 H28 H29 CONECT C61 3 N11 C51 H30 CONECT H1 1 O2P CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3M CONECT H6 1 C3M CONECT H7 1 C3M CONECT H8 1 N3 CONECT H9 1 N3 CONECT H11 1 O4A CONECT H12 1 O4B CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 O4P CONECT H18 1 C5' CONECT H19 1 C5' CONECT H20 1 C4' CONECT H21 1 C3' CONECT H22 1 O3' CONECT H23 1 C2' CONECT H24 1 C2' CONECT H25 1 C1' CONECT H26 1 N31 CONECT H27 1 C5A CONECT H28 1 C5A CONECT H29 1 C5A CONECT H30 1 C61 END HET AKM 65 HETSYN AKM dTDP-3-amino-2,3,6-trideoxy-4-keto-3-methyl-D-glucose ( HETSYN 2 AKM hydrated at C4) HETNAM AKM [(2R,4S,6R)-4-azanyl-4,6-dimethyl-5,5-bis(oxidanyl)oxan HETNAM 2 AKM -2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)p HETNAM 3 AKM yrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl- HETNAM 4 AKM phosphoryl] hydrogen phosphate FORMUL AKM C17 H29 N3 O14 P2 RESIDUE AKN 83 CONECT C1 4 C3 O2 O8 H1 CONECT C3 4 C1 C4 O32 H2 CONECT C4 4 C3 C5 O33 H3 CONECT C5 4 C4 C7 O6 H4 CONECT C7 4 C5 C9 O8 H5 CONECT C9 4 C7 N10 H6 H7 CONECT O6 2 C5 H8 CONECT O2 2 C1 C16 CONECT O8 2 C1 C7 CONECT N10 3 C9 H9 H10 CONECT C11 4 N12 C13 C19 H12 CONECT N12 3 C11 C35 H13 CONECT C13 4 C11 C14 H14 H15 CONECT C14 4 C13 N15 C16 H16 CONECT N15 3 C14 H17 H18 CONECT C16 4 O2 C14 C17 H20 CONECT C17 4 C16 O18 C19 H21 CONECT O18 2 C17 H22 CONECT C19 4 C11 C17 O20 H23 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 O29 H24 CONECT C22 4 C21 O23 C24 H25 CONECT O23 2 C22 H26 CONECT C24 4 C22 N25 C26 H27 CONECT N25 3 C24 H28 H29 CONECT C26 4 C24 O27 C28 H31 CONECT O27 2 C26 H32 CONECT C28 4 C26 O29 C30 H33 CONECT O29 2 C21 C28 CONECT C30 4 C28 O31 H34 H35 CONECT O31 2 C30 H36 CONECT O32 2 C3 H37 CONECT O33 2 C4 H38 CONECT N37 3 C39 H39 H40 CONECT C35 3 N12 O36 C37 CONECT O36 1 C35 CONECT C37 4 C35 C38 O40 H42 CONECT C38 4 C37 C39 H43 H44 CONECT C39 4 N37 C38 H45 H46 CONECT O40 2 C37 H47 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 O6 CONECT H9 1 N10 CONECT H10 1 N10 CONECT H12 1 C11 CONECT H13 1 N12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 N15 CONECT H18 1 N15 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 O18 CONECT H23 1 C19 CONECT H24 1 C21 CONECT H25 1 C22 CONECT H26 1 O23 CONECT H27 1 C24 CONECT H28 1 N25 CONECT H29 1 N25 CONECT H31 1 C26 CONECT H32 1 O27 CONECT H33 1 C28 CONECT H34 1 C30 CONECT H35 1 C30 CONECT H36 1 O31 CONECT H37 1 O32 CONECT H38 1 O33 CONECT H39 1 N37 CONECT H40 1 N37 CONECT H42 1 C37 CONECT H43 1 C38 CONECT H44 1 C38 CONECT H45 1 C39 CONECT H46 1 C39 CONECT H47 1 O40 END HET AKN 83 HETSYN AKN AMIKACIN HETNAM AKN (2S)-N-[(1R,2S,3S,4R,5S)-4-[(2R,3R,4S,5S,6R)-6-(aminome HETNAM 2 AKN thyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-azanyl-2-[(2S HETNAM 3 AKN ,3R,4S,5S,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidan HETNAM 4 AKN yl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxid HETNAM 5 AKN anyl-butanamide FORMUL AKN C22 H43 N5 O13 RESIDUE AKP 122 CONECT C1 4 C2 C3 N7 H1 CONECT C2 4 C1 O1 C11 O15 CONECT O1 2 C2 HO1 CONECT C3 4 C1 C4 H31A H32 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 H51 H52 CONECT N1 3 C6 C11 HN1 CONECT C6 4 N1 C7 C8 H6 CONECT C7 3 C6 O2 O3 CONECT O2 1 C7 CONECT C8 4 C6 C9 H81 H82 CONECT C9 3 C8 C10 C39 CONECT O3 2 C7 HO3 CONECT C10 3 C9 C38 H10 CONECT C11 3 C2 N1 O5 CONECT O5 1 C11 CONECT C12 3 N3 C37 H12 CONECT N3 2 C12 C13 CONECT C13 3 N3 C14 H13 CONECT C14 3 C13 C15 N2 CONECT C15 3 C14 O9 N4 CONECT O9 1 C15 CONECT N4 3 C15 C16 HN4 CONECT C16 4 N4 C17 C18 H16 CONECT C17 3 C16 O12 N5 CONECT O12 1 C17 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C18 C28 C29 H19 CONECT N5 3 C17 C20 HN5 CONECT C20 4 N5 C21 C22 H20 CONECT C21 3 C20 O13 N6 CONECT O13 1 C21 CONECT C22 4 C20 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 C30 H241 H242 CONECT N6 3 C21 C25 HN6 CONECT C25 4 N6 C26 C27 H25 CONECT C26 3 C25 O14 N7 CONECT O14 1 C26 CONECT C27 4 C25 C31 H271 H272 CONECT N7 3 C1 C26 HN7 CONECT C28 4 C19 H281 H282 H283 CONECT C29 4 C19 H291 H292 H293 CONECT C30 4 C24 H301 H302 H303 CONECT C31 4 C27 C32 C33 H31 CONECT C32 4 C31 C34 H321 H322 CONECT C33 4 C31 C35 H331 H332 CONECT C34 4 C32 C36 H341 H342 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C34 C35 H361 H362 CONECT C37 3 C12 N2 H37 CONECT N2 2 C14 C37 CONECT C39 3 C9 C41 H39 CONECT C38 3 C10 C40 H38 CONECT C40 3 C38 C41 O6 CONECT C41 3 C39 C40 H41 CONECT O6 2 C40 P1 CONECT P1 4 O6 O8 O10 O7 CONECT O8 1 P1 CONECT O10 2 P1 H2 CONECT O7 2 P1 HO7 CONECT O15 2 C2 H15 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO3 1 O3 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT HN5 1 N5 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN6 1 N6 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN7 1 N7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H2 1 O10 CONECT HO7 1 O7 CONECT H15 1 O15 END HET AKP 122 HETNAM AKP N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({1- HETNAM 2 AKP CARBOXY-2-[4-(PHOSPHONOOXY)PHENYL]ETHYL}AMINO)-1,1-DIHY HETNAM 3 AKP DROXY-2-OXOETHYL]BUT-3-ENYL}-3-CYCLOHEXYLALANINAMIDE FORMUL AKP C41 H60 N7 O13 P1 RESIDUE AKR 9 CONECT CA 3 CB C HA1 CONECT CB 3 CA HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET AKR 9 HETNAM AKR ACRYLIC ACID FORMUL AKR C3 H4 O2 RESIDUE AKT 70 CONECT O12 1 C12 CONECT C12 3 O12 C15 C18 CONECT C15 3 C12 C1 C16 CONECT C1 3 C15 C2 H2 CONECT C2 3 C1 C3 H3 CONECT C3 3 C2 C4 H4 CONECT C16 3 C15 C4 C5 CONECT C4 3 C3 C16 O4 CONECT O4 2 C4 HO4 CONECT C5 3 C16 O5 C17 CONECT O5 1 C5 CONECT C18 3 C12 C17 C11 CONECT C17 3 C5 C18 C6 CONECT C6 3 C17 O6 C20 CONECT O6 2 C6 HO6 CONECT C11 3 C18 C19 H11 CONECT C19 3 C11 C10 C20 CONECT C10 4 C19 C9 H101 H102 CONECT C20 3 C6 C19 C7 CONECT C7 4 C20 C8 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C10 C8 O9 C13 CONECT O9 2 C9 HO9 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O7 2 C7 C1' CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' C8' C7' CONECT C8' 4 N3' H8'1 H8'2 H8'3 CONECT C7' 4 N3' H7'1 H7'2 H7'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' H1 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H4' 1 C4' CONECT H1 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET AKT 70 HETSYN AKT 10-(4-DIMETHYLAMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN HETSYN 2 AKT -2-YLOXY)-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO HETSYN 3 AKT -NAPHTHACENE-5,12-DIONE HETNAM AKT 10-DECARBOXYMETHYLACLACINOMYCIN T (DCMAT) FORMUL AKT C28 H33 N1 O8 RESIDUE AKV 52 CONECT O20 1 C5 CONECT C5 3 O20 C17 C16 CONECT C17 3 C5 C6 C18 CONECT C6 3 C17 O21 C20 CONECT O21 2 C6 H21 CONECT C16 3 C5 C4 C21 CONECT C4 3 C16 O19 C3 CONECT O19 2 C4 H19 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C21 H1 CONECT C21 3 C16 C1 C12 CONECT C12 3 C21 O18 C18 CONECT O18 1 C12 CONECT C18 3 C17 C12 C11 CONECT C11 3 C18 C19 H11 CONECT C19 3 C11 C10 C20 CONECT C10 4 C19 C14 H101 H102 CONECT C14 3 C10 O16 O17 CONECT O16 2 C14 C15 CONECT C15 4 O16 H151 H152 H153 CONECT O17 1 C14 CONECT C20 3 C6 C19 C7 CONECT C7 4 C20 O22 C8 H7 CONECT O22 2 C7 H22 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O23 C13 H9 CONECT O23 2 C9 H23 CONECT C13 4 C9 C22 H131 H132 CONECT C22 4 C13 H221 H222 H223 CONECT H21 1 O21 CONECT H19 1 O19 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H7 1 C7 CONECT H22 1 O22 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H23 1 O23 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET AKV 52 HETSYN AKV DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME) HETNAM AKV {3-[(1R,3S)-1,3-DIHYDROXYPENTYL]-4,5,9,10-TETRAHYDROXY- HETNAM 2 AKV 2-ANTHRYL}ACETATE FORMUL AKV C22 H22 O8 RESIDUE AKY 111 CONECT O15 1 C42 CONECT C42 3 O15 C40 C39 CONECT C40 4 C42 C38 H401 H402 CONECT C38 4 C40 C37 H381 H382 CONECT C39 4 C42 C41 O14 H39 CONECT C41 4 C39 H411 H412 H413 CONECT O14 2 C39 C37 CONECT C37 4 C38 O14 O13 H37 CONECT O13 2 C37 C35 CONECT C35 4 O13 C34 C33 H35 CONECT C34 4 C35 C36 O11 H34 CONECT C36 4 C34 H361 H362 H363 CONECT O11 2 C34 C31 CONECT C33 4 C35 O12 C32 H33 CONECT O12 2 C33 H12 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 O11 C32 O18 H31 CONECT O7 2 C7 C45 CONECT C7 4 O7 C8 C20 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O9 C13 C10 CONECT O9 2 C9 HO9 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C20 3 C7 C19 C6 CONECT C19 3 C20 C10 C11 CONECT C10 4 C9 C19 C43 H10 CONECT C11 3 C19 C18 H11 CONECT C18 3 C11 C17 C12 CONECT C17 3 C18 C6 C5 CONECT C6 3 C20 C17 O6 CONECT O6 2 C6 HO6 CONECT C12 3 C18 O3 C15 CONECT O3 1 C12 CONECT C15 3 C12 C1 C16 CONECT C1 3 C15 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C16 3 C15 C5 C4 CONECT C5 3 C17 C16 O5 CONECT O5 1 C5 CONECT C4 3 C3 C16 O4 CONECT O4 2 C4 HO4 CONECT O18 2 C31 C48 CONECT C45 4 O7 O19 C46 H45 CONECT C43 3 C10 O16 O17 CONECT O16 1 C43 CONECT O17 2 C43 C44 CONECT C44 4 O17 H441 H442 H443 CONECT O19 2 C45 C49 CONECT C47 4 N11 C46 C48 H47 CONECT N11 3 C47 C52 C51 CONECT C52 4 N11 H521 H522 H523 CONECT C51 4 N11 H511 H512 H513 CONECT C46 4 C45 C47 H461 H462 CONECT C48 4 O18 C47 C49 H48 CONECT C49 4 O19 C48 C50 H49 CONECT C50 4 C49 H501 H502 H503 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO9 1 O9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H12 1 O12 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H49 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET AKY 111 HETSYN AKY ACLACINOMYCIN Y HETNAM AKY METHYL (2S,4R)-2-ETHYL-2,5,7-TRIHYDROXY-6,11-DIOXO-4-{[ HETNAM 2 AKY 2,3,6-TRIDEOXY-4-O-{2,6-DIDEOXY-4-O-[(2S,6S)-6-METHYL-5 HETNAM 3 AKY -OXOTETRAHYDRO-2H-PYRAN-2-YL]-ALPHA-D-LYXO-HEXOPYRANOSY HETNAM 4 AKY L}-3-(DIMETHYLAMINO)-D-RIBO-HEXOPYRANOSYL]OXY}-1,2,3,4, HETNAM 5 AKY 6,11-HEXAHYDROTETRACENE-1-CARBOXYLATE FORMUL AKY C42 H53 N1 O15 RESIDUE AKZ 18 CONECT C 4 O CA H1 OXT CONECT N 3 CA H H2 CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HO 1 O CONECT H1 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET AKZ 18 HETNAM AKZ (3S)-3-amino-4,4-dihydroxybutanoic acid FORMUL AKZ C4 H9 N1 O4 RESIDUE AL 1 END HET AL 1 HETNAM AL ALUMINUM ION FORMUL AL Al1 3+ RESIDUE AL0 17 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA NG HB1 HB2 CONECT NG 3 CB OD1 ND2 CONECT OD1 2 NG HD1 CONECT ND2 2 NG OE CONECT OE 1 ND2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 OD1 CONECT HXT 1 OXT END HET AL0 17 HETSYN AL0 L-ALANOSINE HETNAM AL0 3-[HYDROXY(NITROSO)AMINO]-L-ALANINE FORMUL AL0 C3 H7 N3 O4 RESIDUE AL1 37 CONECT C3 3 S1 S2 C4 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 C5 H101 H102 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O23 CONECT C22 3 C21 C17 H22 CONECT C24 4 O23 H241 H242 H243 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 N21 O1A O2A CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT S2 2 C3 C6 CONECT C6 3 S2 C5 S7 CONECT C5 3 C10 C6 C4 CONECT C4 3 C3 C5 H4 CONECT N8 3 C9 S7 C17 CONECT S7 4 C6 N8 O3B O4B CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT C17 3 C22 N8 C18 CONECT C18 3 C19 C17 H18 CONECT O23 2 C21 C24 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H18 1 C18 END HET AL1 37 HETSYN AL1 AL7182 HETNAM AL1 3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2- HETNAM 2 AL1 THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL1 C13 H14 N2 O5 S3 RESIDUE AL2 38 CONECT C3 3 S1 C4 S2 CONECT O5 2 C10 HO5 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 O5 C9 C5 H10 CONECT C11 3 C12 C16 N8 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O6 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 C11 S7 CONECT O6 2 C14 C17 CONECT C17 4 O6 H171 H172 H173 CONECT HO5 1 O5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET AL2 38 HETSYN AL2 AL5424 HETNAM AL2 3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2 HETNAM 2 AL2 -E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL2 C13 H14 N2 O6 S3 RESIDUE AL3 34 CONECT C3 3 S1 C4 S2 CONECT O5 2 C10 HO5 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 O5 C9 C5 H10 CONECT C11 4 C12 N8 H111 H112 CONECT C12 3 C11 C13 S16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 S16 H15 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 C11 S7 CONECT S16 2 C12 C15 CONECT HO5 1 O5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 END HET AL3 34 HETSYN AL3 AL5300 HETNAM AL3 3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO[3,2- HETNAM 2 AL3 E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL3 C11 H12 N2 O5 S4 RESIDUE AL4 41 CONECT C3 3 S1 C4 S2 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 C5 N15 H10 CONECT C11 4 C12 N8 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT C14 4 O13 H141 H142 H143 CONECT C16 4 N15 C17 H161 H162 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 C11 S7 CONECT N15 3 C10 C16 HNF CONECT O13 2 C12 C14 CONECT C17 4 C16 H171 H172 H173 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT HNF 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET AL4 41 HETSYN AL4 AL4623 HETNAM AL4 (R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIE HETNAM 2 AL4 NO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL4 C11 H19 N3 O5 S3 RESIDUE AL5 35 CONECT C3 3 S1 C4 S2 CONECT C9 4 C10 N8 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C13 H161 H162 H163 CONECT O2A 1 S1 CONECT O1A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O2A O1A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 S7 HN8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 END HET AL5 35 HETSYN AL5 AL5917 HETNAM AL5 THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZY HETNAM 2 AL5 LAMIDE) FORMUL AL5 C12 H14 N2 O4 S3 RESIDUE AL6 35 CONECT C3 3 S1 C4 S2 CONECT O5 2 C15 C17 CONECT C9 3 C10 N8 H9 CONECT C10 3 C9 C5 H10 CONECT C11 3 C12 C16 N8 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 O5 C14 C16 CONECT C16 3 C11 C15 H16 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 C11 S7 CONECT C17 4 O5 H171 H172 H173 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET AL6 35 HETSYN AL6 AL6528 HETNAM AL6 2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SU HETNAM 2 AL6 LFINAMIDE-1,1-DIOXIDE FORMUL AL6 C13 H12 N2 O5 S3 RESIDUE AL7 42 CONECT C3 3 S1 S2 C4 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 C5 N15 H10 CONECT C16 4 N15 H161 H162 H163 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O23 CONECT C22 3 C21 C17 H22 CONECT C24 4 O23 H241 H242 H243 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 N21 O1A O2A CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT S2 2 C3 C6 CONECT C6 3 S2 C5 S7 CONECT C5 3 C10 C6 C4 CONECT C4 3 C3 C5 H4 CONECT N8 3 C9 S7 C17 CONECT S7 4 C6 N8 O3B O4B CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N15 3 C10 C16 HNF CONECT C17 3 C22 N8 C18 CONECT C18 3 C19 C17 H18 CONECT O23 2 C21 C24 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT HNF 1 N15 CONECT H18 1 C18 END HET AL7 42 HETSYN AL7 AL7099A HETNAM AL7 (S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-TH HETNAM 2 AL7 IENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL7 C14 H17 N3 O5 S3 RESIDUE AL8 42 CONECT C3 3 S1 S2 C4 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 C5 N15 H10 CONECT C16 4 N15 H161 H162 H163 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O23 CONECT C22 3 C21 C17 H22 CONECT C24 4 O23 H241 H242 H243 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 N21 O1A O2A CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT S2 2 C3 C6 CONECT C6 3 S2 C5 S7 CONECT C5 3 C10 C6 C4 CONECT C4 3 C3 C5 H4 CONECT N8 3 C9 S7 C17 CONECT S7 4 C6 N8 O3B O4B CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N15 3 C10 C16 HNF CONECT C17 3 C22 N8 C18 CONECT C18 3 C19 C17 H18 CONECT O23 2 C21 C24 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT HNF 1 N15 CONECT H18 1 C18 END HET AL8 42 HETSYN AL8 AL7089A HETNAM AL8 (R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-TH HETNAM 2 AL8 IENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL AL8 C14 H17 N3 O5 S3 RESIDUE AL9 36 CONECT C3 3 S1 C4 S2 CONECT C9 4 C10 N8 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O2A 1 S1 CONECT O1A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O2A O1A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 S7 HN8 CONECT O16 2 C13 C17 CONECT C17 4 O16 H171 H172 H173 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET AL9 36 HETSYN AL9 AL5927 HETNAM AL9 N-[(4-METHOXYPHENYL)METHYL]2,5-THIOPHENEDESULFONAMIDE FORMUL AL9 C12 H14 N2 O5 S3 RESIDUE ALA 13 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET ALA 13 HETNAM ALA ALANINE FORMUL ALA C3 H7 N1 O2 RESIDUE ALB 126 CONECT C1 3 C19 N3 O1 CONECT C2 3 C7 N1 O2 CONECT C3 3 C18 N4 O3 CONECT C4 3 C8 N2 O4 CONECT C5 3 C20 N5 O5 CONECT C6 4 C9 C21 N1 H6 CONECT C7 4 C2 C10 N2 H7 CONECT C8 4 C4 C11 N12 H8 CONECT C9 4 C6 C12 H92 H91 CONECT C10 4 C7 C13 H102 H101 CONECT C11 4 C8 C14 H112 H111 CONECT C12 4 C9 C15 H122 H121 CONECT C13 4 C10 C16 H132 H131 CONECT C14 4 C11 C17 H142 H141 CONECT C15 4 C12 N3 H152 H151 CONECT C16 4 C13 N4 H162 H161 CONECT C17 4 C14 N5 H172 H171 CONECT C18 4 C3 H183 H182 H181 CONECT C19 4 C1 H193 H192 H191 CONECT C20 4 C5 H203 H202 H201 CONECT C21 3 C6 N6 O9 CONECT C22 4 C23 C24 N6 H22 CONECT C23 4 C22 O10 H232 H231 CONECT C24 3 C22 N7 O11 CONECT C25 4 C26 C27 N7 H25 CONECT C26 3 C25 O12 O13 CONECT C27 4 C25 C31 O14 H27 CONECT C28 4 C29 C31 O18 H28 CONECT C29 4 C28 C30 O17 H29 CONECT C30 4 C29 S N9 H30 CONECT C31 4 C27 C28 S H31 CONECT C32 3 N8 N9 O15 CONECT C33 3 C35 N9 H33 CONECT C34 3 C35 N8 N11 CONECT C35 3 C33 C34 H35 CONECT C36 4 N8 H363 H362 H361 CONECT C37 3 N10 N11 O16 CONECT S 2 C30 C31 CONECT N1 3 C2 C6 H1 CONECT N2 3 C4 C7 H2 CONECT N3 3 C1 C15 O6 CONECT N4 3 C3 C16 O7 CONECT N5 3 C5 C17 O8 CONECT N6 3 C21 C22 H6N CONECT N7 3 C24 C25 H7N1 CONECT N8 3 C32 C34 C36 CONECT N9 3 C30 C32 C33 CONECT N10 3 C37 H1N3 H1N2 CONECT N11 2 C34 C37 CONECT N12 3 C8 H1N4 H1N5 CONECT O1 2 C1 FE CONECT O2 1 C2 CONECT O3 2 C3 FE CONECT O4 1 C4 CONECT O5 2 C5 FE CONECT O6 2 FE N3 CONECT O7 2 FE N4 CONECT O8 2 FE N5 CONECT O9 1 C21 CONECT O10 2 C23 H10 CONECT O11 1 C24 CONECT O12 2 C26 H12 CONECT O13 1 C26 CONECT O14 2 C27 H14 CONECT O15 1 C32 CONECT O16 1 C37 CONECT O17 2 C29 H17 CONECT O18 2 C28 H18 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H203 1 C20 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H22 1 C22 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H363 1 C36 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H6N 1 N6 CONECT H7N1 1 N7 CONECT H1N3 1 N10 CONECT H1N2 1 N10 CONECT H1N4 1 N12 CONECT H1N5 1 N12 CONECT H10 1 O10 CONECT H12 1 O12 CONECT H14 1 O14 CONECT H17 1 O17 CONECT H18 1 O18 END HET ALB 126 HETNAM ALB DELTA-2-ALBOMYCIN A1 FORMUL ALB C37 H57 Fe1 N12 O18 S1 RESIDUE ALC 29 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE2 CE1 HZ3 HZ2 CONECT CE1 4 CZ CD1 HE13 HE12 CONECT CD1 4 CG CE1 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ3 1 CZ CONECT HZ2 1 CZ CONECT HE13 1 CE1 CONECT HE12 1 CE1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET ALC 29 HETNAM ALC 2-AMINO-3-CYCLOHEXYL-PROPIONIC ACID FORMUL ALC C9 H17 N1 O2 RESIDUE ALD 77 CONECT C9 3 O31 O8 N10 CONECT O31 1 C9 CONECT O8 2 C9 C7 CONECT C7 4 O8 C3 H71 H72 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 H2 CONECT N10 3 C9 C11 HNA CONECT C11 4 N10 C12 C30 H11 CONECT C12 3 C11 O32 N13 CONECT O32 1 C12 CONECT C30 4 C11 C31 H301 H302 CONECT C31 4 C30 C32 C33 H31 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C31 H331 H332 H333 CONECT N13 3 C12 C14 HND CONECT C14 4 N13 C15 C24 H14 CONECT C15 3 C14 O34 N16 CONECT O34 1 C15 CONECT C24 4 C14 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT N16 3 C15 C17 HNG CONECT C17 4 N16 C22 C18 H17 CONECT C22 4 C17 O33 H221 H222 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT O33 2 C22 HOX CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HNA 1 N10 CONECT H11 1 C11 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT HND 1 N13 CONECT H14 1 C14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HNG 1 N16 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HOX 1 O33 END HET ALD 77 HETNAM ALD N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-me HETNAM 2 ALD thylpentan-2-yl]-L-leucinamide FORMUL ALD C26 H43 N3 O5 RESIDUE ALE 26 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C3 H1 CONECT O2 2 C4 HA CONECT O3 2 C7 H3 CONECT C9 4 N1 H91C H92C H93C CONECT N1 3 C9 C8 HB CONECT C8 4 N1 C7 H81C H82C CONECT C7 4 C1 O3 C8 H7 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H1 1 O1 CONECT H5 1 C5 CONECT HA 1 O2 CONECT H3 1 O3 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT HB 1 N1 CONECT H81C 1 C8 CONECT H82C 1 C8 END HET ALE 26 HETSYN ALE ADRENALINE HETNAM ALE L-EPINEPHRINE FORMUL ALE C9 H13 N1 O3 RESIDUE ALF 5 CONECT AL 4 F1 F2 F3 F4 CONECT F1 1 AL CONECT F2 1 AL CONECT F3 1 AL CONECT F4 1 AL END HET ALF 5 HETNAM ALF TETRAFLUOROALUMINATE ION FORMUL ALF Al1 F4 1- RESIDUE ALG 21 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CD HB1 HB2 CONECT CD 4 CB NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET ALG 21 HETNAM ALG 4-carbamimidamidobutanoic acid FORMUL ALG C5 H11 N3 O2 RESIDUE ALH 37 CONECT OAO 2 CAN HAO CONECT CAN 3 OAO CAU CAF CONECT CAU 3 CAN CAT HAU CONECT CAT 3 CAU CAM HAT CONECT CAM 3 CAT CAE CAL CONECT CAE 3 CAM CAF HAE CONECT CAF 3 CAN CAE HAF CONECT CAL 3 CAM NAS CAK CONECT NAS 3 CAL CAR HAS CONECT CAR 3 NAS NAQ CAJ CONECT NAQ 2 CAR CAP CONECT CAJ 3 CAR NAI CAK CONECT NAI 2 CAJ CAH CONECT CAH 3 NAI CAP HAH CONECT CAP 3 NAQ CAH HAP CONECT CAK 3 CAL CAJ CAG CONECT CAG 4 CAK CAD HAG1 HAG2 CONECT CAD 4 CAG CAC HAD1 HAD2 CONECT CAC 4 CAD CAB HAC1 HAC2 CONECT CAB 4 CAC HAB1 HAB2 HAB3 CONECT HAO 1 OAO CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAS 1 NAS CONECT HAH 1 CAH CONECT HAP 1 CAP CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET ALH 37 HETSYN ALH ALOISINE A HETNAM ALH 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE FORMUL ALH C16 H17 N3 O1 RESIDUE ALI 26 CONECT C1 4 C2 C5 O7 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 HA CONECT C5 4 C1 C4 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 N2 N7 O7 CONECT C8 3 N7 H8C1 H8C2 CONECT N2 2 C2 C7 CONECT N7 2 C7 C8 CONECT O3 2 C3 HB CONECT O4 2 C4 H4 CONECT O6 2 C6 H6 CONECT O7 2 C1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT HB 1 O3 CONECT H4 1 O4 CONECT H6 1 O6 END HET ALI 26 HETSYN ALI (4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6 HETSYN 2 ALI A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL HETNAM ALI METHYL N-ACETYL ALLOSAMINE FORMUL ALI C8 H12 N2 O4 RESIDUE ALJ 37 CONECT O 1 C CONECT C 3 O NP CA CONECT NP 3 C CDP CAP CONECT CDP 4 NP CGP HDP1 HDP2 CONECT CGP 4 CDP CBP HGP1 HGP2 CONECT CBP 4 CGP CAP HBP1 HBP2 CONECT CAP 4 NP CBP CP HAP CONECT CP 3 CAP OP N CONECT OP 1 CP CONECT N 3 CP CA H CONECT CA 4 C N CB HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG NE HDC1 HDC2 CONECT NE 2 CD CZ CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT HDP1 1 CDP CONECT HDP2 1 CDP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HAP 1 CAP CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET ALJ 37 HETSYN ALJ N''-{3-[(3S,8AR)-1,4-DIOXOOCTAHYDROPYRROLO[1,2-A]PYRAZI HETSYN 2 ALJ N-3-YL]PROPYL}GUANIDINE HETNAM ALJ CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR FORMUL ALJ C11 H19 N5 O2 RESIDUE ALK 18 CONECT O3 2 C5 P1 CONECT C5 4 O3 H5C1 H5C2 H5C3 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT C2 4 C3 O5 P1 H2 CONECT O5 2 C2 H5 CONECT O1 2 P1 H1 CONECT O2 2 P1 H21 CONECT P1 4 O3 C2 O1 O2 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H2 1 C2 CONECT H5 1 O5 CONECT H1 1 O1 CONECT H21 1 O2 END HET ALK 18 HETNAM ALK (1R)-1-[DIHYDROXY(METHOXY)-LAMBDA^5^-PHOSPHANYL]ETHANOL FORMUL ALK C3 H10 O4 P1 RESIDUE ALL 24 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO'1 CONECT O2' 2 C2' HO'2 CONECT O3' 2 C3' HO'3 CONECT O4' 2 C4' HO'4 CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO'6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO'1 1 O1' CONECT HO'2 1 O2' CONECT HO'3 1 O3' CONECT HO'4 1 O4' CONECT HO'6 1 O6' END HET ALL 24 HETNAM ALL D-ALLOPYRANOSE FORMUL ALL C6 H12 O6 RESIDUE ALM 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O CM CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET ALM 15 HETSYN ALM 3-AMINO-BUTAN-2-ONE HETNAM ALM 1-METHYL-ALANINAL FORMUL ALM C4 H9 N1 O1 RESIDUE ALN 29 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 HB2 HB3 CONECT CG1 3 CB CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CE1 3 CD1 CZ1 HE1 CONECT CD2 3 CG1 CE2 CG2 CONECT CE2 3 CD2 CZ1 CZ2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CG2 3 CD2 CD3 HG2 CONECT CD3 3 CG2 CE3 HD3 CONECT CE3 3 CD3 CZ2 HE3 CONECT CZ2 3 CE2 CE3 HZ2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ1 1 CZ1 CONECT HG2 1 CG2 CONECT HD3 1 CD3 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HXT 1 OXT END HET ALN 29 HETNAM ALN NAPHTHALEN-2-YL-3-ALANINE FORMUL ALN C13 H13 N1 O2 RESIDUE ALO 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB HG1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 OG1 CONECT HXT 1 OXT END HET ALO 17 HETNAM ALO ALLO-THREONINE FORMUL ALO C4 H9 N1 O3 RESIDUE ALP 31 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C21 C3 H2 CONECT C21 4 C2 O22 H211 H212 CONECT O22 2 C21 H22 CONECT C3 4 C2 S4 N7 H3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C51 C52 C6 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C6 4 C5 C8 N7 H6 CONECT C8 3 C6 O81 O82 CONECT O81 1 C8 CONECT O82 2 C8 HO8 CONECT N7 3 C3 C6 HN7 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 O22 CONECT H3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H6 1 C6 CONECT HO8 1 O82 CONECT HN7 1 N7 END HET ALP 31 HETNAM ALP 2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DIMETHYL-THIAZOLIDINE HETNAM 2 ALP -4-CARBOXYLIC ACID FORMUL ALP C9 H15 N1 O5 S1 RESIDUE ALQ 14 CONECT CM 4 CA HM1 HM2 HM3 CONECT CA 4 CM CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET ALQ 14 HETNAM ALQ 2-METHYL-PROPIONIC ACID FORMUL ALQ C4 H8 O2 RESIDUE ALR 28 CONECT C1 3 C4 C8 C16 CONECT C2 3 C3 C8 C12 CONECT C3 3 C2 O5 N22 CONECT C4 3 C1 O6 N22 CONECT O5 1 C3 CONECT O6 1 C4 CONECT C7 4 N22 C23 H71 H72 CONECT C8 3 C1 C2 C9 CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C2 C11 H12 CONECT C16 3 C1 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C9 C17 H18 CONECT N22 3 C3 C4 C7 CONECT C23 3 C7 O24 O27 CONECT O24 1 C23 CONECT O27 2 C23 HO2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO2 1 O27 END HET ALR 28 HETNAM ALR ALRESTATIN FORMUL ALR C14 H9 N1 O4 RESIDUE ALS 17 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 O3 OS1 CONECT O3 1 C3 CONECT OS1 2 C3 S CONECT S 4 OS1 OS2 OS3 OS4 CONECT OS2 1 S CONECT OS3 1 S CONECT OS4 2 S HOS4 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HOS4 1 OS4 END HET ALS 17 HETNAM ALS 2-AMINO-3-OXO-4-SULFO-BUTYRIC ACID FORMUL ALS C3 H5 N1 O7 S1 RESIDUE ALT 13 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA S OXT CONECT S 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET ALT 13 HETNAM ALT THIOALANINE FORMUL ALT C3 H7 N1 O1 S1 RESIDUE ALU 15 CONECT O3 2 C5 P1 CONECT C5 4 O3 H5C1 H5C2 H5C3 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT C2 3 C3 O5 P1 CONECT O5 1 C2 CONECT O2 1 P1 CONECT O1 2 P1 H1 CONECT P1 4 O3 C2 O2 O1 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H1 1 O1 END HET ALU 15 HETNAM ALU METHYL HYDROGEN (S)-ACETYLPHOSPHONATE FORMUL ALU C3 H7 O4 P1 RESIDUE ALV 15 CONECT C 4 O CA OXT H1 CONECT N 3 CA H H2 CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA HB1 HB2 HB3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT H1 1 C END HET ALV 15 HETNAM ALV (2S)-2-aminopropane-1,1-diol FORMUL ALV C3 H9 N1 O2 RESIDUE ALW 34 CONECT S1 3 C11 C3 O2 CONECT C11 4 S1 CX5 H111 H112 CONECT CX5 4 C11 C H3'1 H3'2 CONECT C 4 CX5 HC1 HC2 HC3 CONECT N 2 C7 C7A CONECT C7 3 N N1 N2 CONECT N1 3 C7 C3A H1 CONECT C3A 3 N1 C7A C1 CONECT C7A 3 N C3A C4 CONECT C1 3 C3A C2 H2 CONECT C2 3 C1 C3 HB CONECT C3 3 S1 C2 C4 CONECT C4 3 C7A C3 H4 CONECT N2 3 C7 C5 HA CONECT C5 3 N2 O O1 CONECT O 2 C5 C6 CONECT C6 4 O H6C1 H6C2 H6C3 CONECT O1 1 C5 CONECT O2 1 S1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H3'1 1 CX5 CONECT H3'2 1 CX5 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H1 1 N1 CONECT H2 1 C1 CONECT HB 1 C2 CONECT H4 1 C4 CONECT HA 1 N2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 END HET ALW 34 HETSYN ALW ALBENDAZOLE SULPHOXIDE HETNAM ALW METHYL 5-(PROPYLSULFINYL)-1H-BENZIMIDAZOL-2-YLCARBAMATE FORMUL ALW C12 H15 N3 O3 S1 RESIDUE ALY 29 CONECT OH 1 CH CONECT CH 3 OH CH3 NZ CONECT CH3 4 CH HH31 HH32 HH33 CONECT NZ 3 CH CE HZ CONECT CE 4 NZ CD HE3 HE2 CONECT CD 4 CE CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB N C HCA CONECT N 3 CA H H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT HZ 1 NZ CONECT HE3 1 CE CONECT HE2 1 CE CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT HCA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET ALY 29 HETNAM ALY N(6)-ACETYLLYSINE FORMUL ALY C8 H16 N2 O3 RESIDUE ALZ 50 CONECT C14 3 O14 O15 N8 CONECT O14 1 C14 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N8 3 C14 C9 C12 CONECT C9 4 N8 C8 C10 H9 CONECT C8 3 C9 O8 N7 CONECT O8 1 C8 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 N8 C11 H121 H122 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 N7 HN6 CONECT N7 3 C8 N6 HN7 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN7 1 N7 END HET ALZ 50 HETNAM ALZ 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1- HETNAM 2 ALZ CARBOXYLIC ACID BENZYL ESTER FORMUL ALZ C17 H26 N4 O3 RESIDUE AM0 58 CONECT N3 2 C7 C10 CONECT C7 3 N3 N4 H7 CONECT N4 2 C7 C8 CONECT C8 3 N4 N5 N7 CONECT N5 2 C8 C10 CONECT C10 3 N3 N5 N2 CONECT N2 3 C10 C13 HN2 CONECT C11 3 C13 C17 H11 CONECT C13 3 N2 C11 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O3 CONECT C16 3 C15 C17 O1 CONECT C17 3 C11 C16 O2 CONECT O1 2 C16 C9 CONECT O2 2 C17 C18 CONECT C9 4 O1 H9 H9A H9B CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N6 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N6 2 C3 C12 CONECT C12 3 N6 N7 N1 CONECT N7 3 C8 C4 C12 CONECT N1 3 C12 C24 HN1 CONECT O3 2 C15 C19 CONECT C18 4 O2 H18 H18A H18B CONECT C19 4 O3 H19 H19A H19B CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 N1 C23 C25 CONECT C25 3 C20 C24 H25 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 END HET AM0 58 HETNAM AM0 N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-tri HETNAM 2 AM0 azin-2-yl}-1H-benzimidazol-2-amine FORMUL AM0 C25 H23 N7 O3 RESIDUE AM1 25 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 N1 C4 CONECT N1 2 C2 O3 CONECT O3 2 N1 C3 CONECT C3 3 O3 C4 C8 CONECT C4 3 C2 C3 C5 CONECT C5 4 C4 C6 H2 H3 CONECT C6 4 C5 N2 C7 H4 CONECT N2 3 C6 H5 H6 CONECT C7 3 C6 O4 O5 CONECT O4 1 C7 CONECT O5 2 C7 H7 CONECT C8 4 C3 H8 H9 H10 CONECT H1 1 O1 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N2 CONECT H6 1 N2 CONECT H7 1 O5 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C8 END HET AM1 25 HETSYN AM1 ACPA HETNAM AM1 (S)-2-AMINO-3-(3-CARBOXY-5-METHYLISOXAZOL-4-YL)PROPIONI HETNAM 2 AM1 C ACID FORMUL AM1 C8 H10 N2 O5 RESIDUE AM2 78 CONECT CA1 4 CA2 OA4 OA1 HA1 CONECT CA2 4 CA1 CA3 NA2 HA2 CONECT CA3 4 CA2 CA4 HA31 HA32 CONECT CA4 4 CA3 CA5 OA5 HA4 CONECT CA5 4 CA4 CA6 OA4 HA5 CONECT CA6 4 CA5 CA7 OA6 HA6 CONECT CA7 4 CA6 CA8 NA7 HA7 CONECT CA8 4 CA7 OA5 OA8 HA8 CONECT CA9 4 NA7 HA91 HA92 HA93 CONECT OA4 2 CA1 CA5 CONECT OA5 2 CA4 CA8 CONECT NA2 3 CA2 HA21 HA22 CONECT NA7 3 CA7 CA9 H2 CONECT OA6 2 CA6 H1 CONECT OA8 2 CA8 CB1 CONECT OA1 2 CA1 CC1 CONECT CB1 4 OA8 CB2 OB1 HB1 CONECT CB2 4 CB1 CB3 OB2 HB2 CONECT CB3 4 CB2 CB4 OB3 HB3 CONECT CB4 4 CB3 CB5 NB4 HB4 CONECT CB5 4 CB4 CB6 OB1 HB5 CONECT CB6 4 CB5 OB6 HB61 HB62 CONECT OB1 2 CB1 CB5 CONECT NB4 3 CB4 HB41 HB42 CONECT OB2 2 CB2 H5 CONECT OB3 2 CB3 H6 CONECT OB6 2 CB6 HB6 CONECT CC1 4 OA1 CC2 CC6 HC1 CONECT CC2 4 CC1 CC3 OC2 HC2 CONECT CC3 4 CC2 CC4 OC3 HC3 CONECT CC4 4 CC3 CC5 NC4 HC4 CONECT CC5 4 CC4 CC6 HC51 HC52 CONECT CC6 4 CC1 CC5 NC6 HC6 CONECT NC4 3 CC4 HC41 HC42 CONECT NC6 3 CC6 HC61 HC62 CONECT OC2 2 CC2 H3 CONECT OC3 2 CC3 H4 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HA7 1 CA7 CONECT HA8 1 CA8 CONECT HA91 1 CA9 CONECT HA92 1 CA9 CONECT HA93 1 CA9 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT H2 1 NA7 CONECT H1 1 OA6 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HB41 1 NB4 CONECT HB42 1 NB4 CONECT H5 1 OB2 CONECT H6 1 OB3 CONECT HB6 1 OB6 CONECT HC1 1 CC1 CONECT HC2 1 CC2 CONECT HC3 1 CC3 CONECT HC4 1 CC4 CONECT HC51 1 CC5 CONECT HC52 1 CC5 CONECT HC6 1 CC6 CONECT HC41 1 NC4 CONECT HC42 1 NC4 CONECT HC61 1 NC6 CONECT HC62 1 NC6 CONECT H3 1 OC2 CONECT H4 1 OC3 END HET AM2 78 HETSYN AM2 NEBRAMYCIN II, 4-O-(3ALPHA-AMINO-6ALPHA-((4-AMINO-4-DEO HETSYN 2 AM2 XY-ALPHA-D-GLUCOPYRANOSYL)OXY)-2,3,4,5ABETA,6,7,8,8AALP HETSYN 3 AM2 HA-OCTAHYDRO-8BETA-HYDROXY-7BETA-(METHYLAMINO)PYRANO(3, HETSYN 4 AM2 2-B)PYRAN-2ALPHA-YL)-2-DEOXY-D-STREPTAMINE HETNAM AM2 APRAMYCIN FORMUL AM2 C21 H41 N5 O11 RESIDUE AM3 50 CONECT O4 2 C4 H4 CONECT C4 4 O4 C5 C3 HA CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 C7 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 C2 O1 N1 H155 CONECT O1 2 C1 H154 CONECT N1 3 C5 C1 C7 CONECT C7 3 O6 N1 N2 CONECT N2 2 C7 C8 CONECT C8 4 N2 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H154 1 O1 CONECT H155 1 C1 END HET AM3 50 HETNAM AM3 (3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazol HETNAM 2 AM3 o[3,4-a]pyridine-5,6,7,8-tetrol FORMUL AM3 C15 H28 N2 O5 RESIDUE AM4 23 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C11 C5 CONECT C11 3 C4 N13 N12 CONECT N13 2 C11 H13 CONECT N12 3 C11 H121 H122 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 S7 CONECT S7 4 C1 C10 O9 O8 CONECT C10 4 S7 H101 H102 H103 CONECT O9 1 S7 CONECT O8 1 S7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H13 1 N13 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET AM4 23 HETNAM AM4 4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE FORMUL AM4 C8 H10 N2 O2 S1 RESIDUE AM5 73 CONECT C7 3 C9 C21 H7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 N3 O1 CONECT N3 3 C11 C14 HN3 CONECT C14 3 N3 C15 C16 CONECT C15 3 C14 C19 H15 CONECT C19 3 C15 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 C20 CONECT C16 3 C14 C17 H16 CONECT C20 4 C17 F1 F3 F2 CONECT F1 1 C20 CONECT F3 1 C20 CONECT F2 1 C20 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C21 C8 CONECT C21 3 C7 C13 C22 CONECT C22 4 C21 H22 H22A H22B CONECT N1 2 C23 C26 CONECT C23 3 N1 C24 H23 CONECT C24 3 C23 C25 N6 CONECT C25 3 C24 N4 H25 CONECT N4 2 C25 C26 CONECT C26 3 N1 N4 N7 CONECT N6 3 C24 C8 HN6 CONECT C8 3 C13 N6 O2 CONECT O2 1 C8 CONECT N7 3 C26 C5 HN7 CONECT C27 3 C28 C31 H27 CONECT C28 3 C27 C29 N5 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C5 H30 CONECT C5 3 N7 C30 C31 CONECT C31 3 C27 C5 H31 CONECT C1 4 N2 C6 H1 H1A CONECT N2 3 C1 C3 C2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C28 C4 C6 CONECT C6 4 C1 N5 H6 H6A CONECT C2 4 N2 H2 H2A H2B CONECT O1 1 C11 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN3 1 N3 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 END HET AM5 73 HETNAM AM5 4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]ami HETNAM 2 AM5 no}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benz HETNAM 3 AM5 ene-1,3-dicarboxamide FORMUL AM5 C31 H30 F3 N7 O2 RESIDUE AM6 76 CONECT C9 3 C10 C21 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N3 C12 CONECT N3 3 C11 C7 HN3 CONECT C7 3 N3 C14 O1 CONECT C14 3 C7 C15 C16 CONECT C15 3 C14 C19 H15 CONECT C19 3 C15 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 C20 CONECT C16 3 C14 C17 C27 CONECT C20 4 C17 F1 F3 F2 CONECT F1 1 C20 CONECT F3 1 C20 CONECT F2 1 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C21 C8 CONECT C21 3 C9 C13 C22 CONECT C22 4 C21 H22 H22A H22B CONECT N1 2 C23 C26 CONECT C23 3 N1 C24 H23 CONECT C24 3 C23 C25 N6 CONECT C25 3 C24 N4 H25 CONECT N4 2 C25 C26 CONECT C26 3 N1 N4 N7 CONECT N6 3 C24 C8 HN6 CONECT C8 3 C13 N6 O2 CONECT O2 1 C8 CONECT N7 3 C26 C5 HN7 CONECT O1 1 C7 CONECT C27 4 C16 H27 H27A H27B CONECT C28 3 C29 C32 H28 CONECT C29 3 C28 C30 N5 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C5 H31 CONECT C5 3 N7 C31 C32 CONECT C32 3 C28 C5 H32 CONECT C1 4 N2 C6 H1 H1A CONECT N2 3 C1 C3 C2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C29 C4 C6 CONECT C6 4 C1 N5 H6 H6A CONECT C2 4 N2 H2 H2A H2B CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN3 1 N3 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 END HET AM6 76 HETNAM AM6 2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl) HETNAM 2 AM6 phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(triflu HETNAM 3 AM6 oromethyl)benzamide FORMUL AM6 C32 H32 F3 N7 O2 RESIDUE AM7 80 CONECT N1 3 C4 C1 C33 CONECT N3 2 C13 C14 CONECT C4 4 N1 C3 H41 H42 CONECT C5 3 C6 C10 C30 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 H10 CONECT C13 3 N3 N2 C30 CONECT C15 3 C20 O4 C16 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 H20 CONECT C21 3 C22 C26 C29 CONECT C22 3 C21 C23 H22 CONECT C24 3 O3 C25 C23 CONECT C26 3 C21 C25 N4 CONECT C28 3 C27 C29 H28 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 O1 H21 H22A CONECT O1 2 C2 C3 CONECT C3 4 C4 O1 H31 H32 CONECT C33 4 N1 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 O3 H311 H312 CONECT O3 2 C24 C31 CONECT C25 3 C24 C26 H25 CONECT C23 3 C22 C24 O2 CONECT O2 2 C23 C35 CONECT C35 4 O2 H351 H352 H353 CONECT N4 2 C26 C27 CONECT C27 3 C28 N4 H27 CONECT C29 3 C21 C28 O4 CONECT O4 2 C15 C29 CONECT C16 3 C15 C17 F1 CONECT F1 1 C16 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 C11 CONECT C11 3 C18 C12 C14 CONECT C12 3 C11 O5 N2 CONECT O5 1 C12 CONECT N2 3 C13 C12 C34 CONECT C34 4 N2 H341 H342 H343 CONECT C14 3 N3 C11 H14 CONECT C30 4 C5 C13 H301 H302 CONECT C9 3 C8 C10 H9 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H25 1 C25 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H27 1 C27 CONECT H19 1 C19 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H14 1 C14 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H9 1 C9 END HET AM7 80 HETNAM AM7 2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylp HETNAM 2 AM7 ropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H HETNAM 3 AM7 )-one FORMUL AM7 C35 H35 F1 N4 O5 RESIDUE AM8 53 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 3 CAA CAD CAF CONECT CAD 3 CAC CAE CAI CONECT CAE 4 CAD HAE1 HAE2 HAE3 CONECT CAF 3 CAC CAG NAH CONECT CAG 4 CAF HAG1 HAG2 HAG3 CONECT NAH 3 CAF CAI HNAH CONECT CAI 3 CAD NAH CAJ CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 3 CAJ CAL CAN CONECT CAL 3 CAK CAM CAQ CONECT CAM 3 CAL CAT HAM CONECT CAN 3 CAK OAO NAP CONECT OAO 1 CAN CONECT NAP 2 CAN CAQ CONECT CAQ 3 CAL NAP CAR CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAM CAS SAU CONECT SAU 4 CAT OAV OAW NAX CONECT OAV 1 SAU CONECT OAW 1 SAU CONECT NAX 3 SAU CBE CAY CONECT CBE 4 NAX HBE1 HBE2 HBE3 CONECT CAY 3 NAX CAZ CBD CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CLBM CBB CONECT CLBM 1 CBA CONECT CBB 3 CBA CBC HBB CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CAY CBC HBD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HNAH 1 NAH CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAM 1 CAM CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBE3 1 CBE CONECT HAZ 1 CAZ CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD END HET AM8 53 HETNAM AM8 N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1 HETNAM 2 AM8 H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide FORMUL AM8 C23 H22 Cl1 N3 O3 S1 RESIDUE AM9 70 CONECT C1 3 N1 N2 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 C3 N4 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 N2 H4 CONECT N2 2 C1 C4 CONECT N3 3 C1 C5 HN3 CONECT C5 3 N3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N4 3 C2 C11 C13 CONECT C11 3 N4 N5 N6 CONECT N5 3 C11 C12 C19 CONECT C12 3 C3 N5 O1 CONECT C13 3 N4 C14 C15 CONECT C14 3 C13 N6 C18 CONECT N6 2 C11 C14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT O1 1 C12 CONECT C19 3 N5 C20 C24 CONECT C20 3 C19 C21 C26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 C25 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C20 H26 H26A H26B CONECT N7 3 C8 C27 C30 CONECT C27 4 N7 C28 H27 H27A CONECT C28 4 C27 N8 H28 H28A CONECT N8 3 C28 C29 C31 CONECT C29 4 N8 C30 H29 H29A CONECT C30 4 N7 C29 H30 H30A CONECT C31 4 N8 H31 H31A H31B CONECT H4 1 C4 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET AM9 70 HETNAM AM9 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)ph HETNAM 2 AM9 enyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidaz HETNAM 3 AM9 ol-5(6H)-one FORMUL AM9 C31 H30 N8 O1 RESIDUE AMA 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N 3 C4A CA HN CONECT CA 4 N C CB2 CB1 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB2 4 CA HB21 HB22 HB23 CONECT CB1 4 CA CG HB11 HB12 CONECT CG 3 CB1 OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HN 1 N CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET AMA 44 HETSYN AMA N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE HETNAM AMA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 AMA LMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID FORMUL AMA C13 H19 N2 O9 P1 RESIDUE AMB 18 CONECT CB 3 CG CA HB CONECT CG 3 CB OD HG CONECT OD 2 CG CE CONECT CE 4 OD HE3 HE2 HE1 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HO CONECT N 3 CA H2 H1 CONECT CA 4 CB C N HA CONECT HB 1 CB CONECT HG 1 CG CONECT HE3 1 CE CONECT HE2 1 CE CONECT HE1 1 CE CONECT HO 1 OXT CONECT H2 1 N CONECT H1 1 N CONECT HA 1 CA END HET AMB 18 HETNAM AMB L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID FORMUL AMB C5 H9 N1 O3 RESIDUE AMC 24 CONECT C1 4 C2 C6 CM H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT CM 4 C1 N HM1 HM2 CONECT N 4 CM HN1 HN2 HN3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET AMC 24 HETNAM AMC AMINOMETHYLCYCLOHEXANE FORMUL AMC C7 H16 N1 1+ RESIDUE AMD 49 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P C CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 O3P CA O CONECT O 1 C CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 OD2 END HET AMD 49 HETNAM AMD ASPARTYL-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE FORMUL AMD C14 H19 N6 O9 P1 RESIDUE AME 25 CONECT CT2 4 CT1 HT23 HT22 HT21 CONECT CT1 3 CT2 OT N CONECT OT 1 CT1 CONECT CB 4 CG CA HB2 HB1 CONECT CG 4 CB SD HG2 HG1 CONECT SD 2 CG CE CONECT CE 4 SD HE3 HE2 HE1 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HO CONECT N 3 CT1 CA HN1 CONECT CA 4 CB C N HA CONECT HT23 1 CT2 CONECT HT22 1 CT2 CONECT HT21 1 CT2 CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HE3 1 CE CONECT HE2 1 CE CONECT HE1 1 CE CONECT HO 1 OXT CONECT HN1 1 N CONECT HA 1 CA END HET AME 25 HETNAM AME N-ACETYLMETHIONINE FORMUL AME C7 H13 N1 O3 S1 RESIDUE AMF 50 CONECT O4 2 C4 H4 CONECT C4 4 O4 C5 C3 HA CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 S1 H61C H62C CONECT S1 2 C6 C7 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 C2 O1 N1 H155 CONECT O1 2 C1 H154 CONECT N1 3 C5 C1 C7 CONECT C7 3 S1 N1 N2 CONECT N2 2 C7 C8 CONECT C8 4 N2 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H154 1 O1 CONECT H155 1 C1 END HET AMF 50 HETNAM AMF (3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazo HETNAM 2 AMF lo[3,4-a]pyridine-5,6,7,8-tetrol FORMUL AMF C15 H28 N2 O4 S1 RESIDUE AMG 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET AMG 27 HETNAM AMG ALPHA-METHYL-D-GALACTOSIDE FORMUL AMG C7 H14 O6 RESIDUE AMH 26 CONECT C1 4 C2 C6 C8 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C4 N H71 H72 CONECT C8 3 C1 O1 O2 CONECT N 3 C7 HN1 HN2 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N CONECT HN2 1 N CONECT HO2 1 O2 END HET AMH 26 HETNAM AMH TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID FORMUL AMH C8 H15 N1 O2 RESIDUE AMI 31 CONECT C1 4 C2 C5 O7 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C1 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 N2 N7 O7 CONECT C8 4 N7 H81 H82 H83 CONECT C9 4 N7 H91 H92 H93 CONECT N2 2 C2 C7 CONECT N7 3 C7 C8 C9 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT O7 2 C1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET AMI 31 HETNAM AMI ALLOSAMIZOLINE FORMUL AMI C9 H16 N2 O4 RESIDUE AMJ 36 CONECT C 3 O CA NAL CONECT N 3 CA CAO HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA OAN HB HBA CONECT CAA 4 OAN HAA HAAA HAAB CONECT CAB 4 CAO HAB HABA HABB CONECT OAC 1 CAO CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAQ HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 4 NAL CAQ HAJ HAJA CONECT NAL 3 C CAJ HNAL CONECT OAN 2 CB CAA CONECT CAO 3 N CAB OAC CONECT CAQ 3 CAH CAI CAJ CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAL 1 NAL END HET AMJ 36 HETNAM AMJ N~2~-acetyl-N-benzyl-O-methyl-L-serinamide FORMUL AMJ C13 H18 N2 O3 RESIDUE AML 19 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 N1 HC51 HC52 CONECT N1 3 C5 HN11 HN12 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET AML 19 HETNAM AML AMYLAMINE FORMUL AML C5 H13 N1 RESIDUE AMM 32 CONECT N 3 CA HN1 HN2 CONECT CA 4 N SI HA1 HA2 CONECT SI 4 CA O1 O2 CH2 CONECT O1 2 SI HO1 CONECT O2 2 SI HO2 CONECT CH2 4 SI CE HH21 HH22 CONECT CE 4 CH2 C CB HE CONECT C 3 CE O H CONECT O 1 C CONECT CB 4 CE CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HE 1 CE CONECT H 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 END HET AMM 32 HETNAM AMM (2S)-2-{[(AMINOMETHYL)(DIHYDROXY)SILYL]METHYL}-4-METHYL HETNAM 2 AMM PENTANAL FORMUL AMM C8 H19 N1 O3 Si1 RESIDUE AMN 44 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 N9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 O2 H121 H122 H123 CONECT N5 3 C5 C10 HN5 CONECT N9 3 C9 HN91 HN92 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 C12 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN5 1 N5 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HOB1 1 O1B CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET AMN 44 HETNAM AMN 9-DEOXY-9-AMINO-2-O-METHYL-5-N-ACETYL-ALPHA-D-NEURAMINI HETNAM 2 AMN C ACID FORMUL AMN C12 H22 N2 O8 RESIDUE AMO 50 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P C CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' O2' H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 O3P CA O CONECT O 1 C CONECT O2' 2 C2' H2'1 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 OD2 CONECT H2'1 1 O2' END HET AMO 50 HETNAM AMO ASPARTYL-ADENOSINE-5'-MONOPHOSPHATE FORMUL AMO C14 H19 N6 O10 P1 RESIDUE AMP 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AMP 37 HETNAM AMP ADENOSINE MONOPHOSPHATE FORMUL AMP C10 H14 N5 O7 P1 RESIDUE AMQ 23 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OE1 NE1 CONECT CD2 3 CG CE2 OE2 CONECT CE2 4 CD2 HE21 HE22 HE23 CONECT OE1 2 CD1 HE1 CONECT NE1 2 CD1 OE2 CONECT OE2 2 CD2 NE1 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OT2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HE1 1 OE1 END HET AMQ 23 HETSYN AMQ AMPA HETNAM AMQ (S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC HETNAM 2 AMQ ACID FORMUL AMQ C7 H10 N2 O4 RESIDUE AMR 23 CONECT N1 2 C1 C5 CONECT C1 3 N1 C3 C2 CONECT C3 3 C1 N5 O1 CONECT N5 3 C3 C6 HN5 CONECT C6 3 N5 N7 N6 CONECT N7 3 C6 HN71 HN72 CONECT N6 2 C6 HN6 CONECT O1 1 C3 CONECT C2 3 C1 N4 N3 CONECT N4 3 C2 HN41 HN42 CONECT N3 2 C2 C4 CONECT C4 3 N3 N2 C5 CONECT N2 3 C4 HN21 HN22 CONECT C5 3 N1 C4 CL1 CONECT CL1 1 C5 CONECT HN5 1 N5 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN6 1 N6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AMR 23 HETSYN AMR AMILORIDE HETNAM AMR 3,5-DIAMINO-N-(AMINOIMINOMETHYL)-6-CHLOROPYRAZINECARBOX HETNAM 2 AMR AMIDE FORMUL AMR C6 H8 Cl1 N7 O1 RESIDUE AMS 19 CONECT C1 3 C2 C6 S1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 HG CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HG 1 C3 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT N2 3 C4 HN21 HN22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AMS 19 HETNAM AMS 3-MERCURI-4-AMINOBENZENESULFONAMIDE FORMUL AMS C6 H7 Hg1 N2 O2 S1 RESIDUE AMT 10 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 N CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT N 3 C2 HN1 HN2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N CONECT HN2 1 N END HET AMT 10 HETNAM AMT 2-AMINOTHIAZOLE FORMUL AMT C3 H4 N2 S1 RESIDUE AMU 39 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C10 C11 O3 H9 CONECT C10 3 C9 O10 O11 CONECT C11 4 C9 H111 H112 H113 CONECT O1 2 C1 HO1 CONECT O3 2 C3 C9 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT O10 1 C10 CONECT O11 2 C10 HO11 CONECT N2 3 C2 C7 HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO11 1 O11 CONECT HN2 1 N2 END HET AMU 39 HETNAM AMU BETA-N-ACETYLMURAMIC ACID FORMUL AMU C11 H19 N1 O8 RESIDUE AMV 42 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C9 4 C10 C11 O3 H9 CONECT C10 3 C9 O11 OXT CONECT C11 4 C9 H111 H112 H113 CONECT O1 2 C1 C12 CONECT O3 2 C3 C9 CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O7 1 C7 CONECT O11 1 C10 CONECT N2 3 C2 C7 HA CONECT C12 4 O1 H121 H122 H123 CONECT OXT 2 C10 HX CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HX 1 OXT END HET AMV 42 HETNAM AMV METHYL 2-(ACETYLAMINO)-3-O-[(1R)-1-CARBOXYETHYL]-2-DEOX HETNAM 2 AMV Y-BETA-D-GLUCOPYRANOSIDE FORMUL AMV C12 H21 N1 O8 RESIDUE AMW 37 CONECT W 4 O1W O2W O3W O5' CONECT O1W 1 W CONECT O2W 2 W HOW2 CONECT O3W 2 W HOW3 CONECT O5' 2 W C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOW2 1 O2W CONECT HOW3 1 O3W CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AMW 37 HETNAM AMW ADENOSINE MONOTUNGSTATE FORMUL AMW C10 H14 N5 O7 W1 RESIDUE AMX 90 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1 H21 H22 CONECT C1 4 C2P C2 H11 H12 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 HN21 HN22 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AMX 90 HETNAM AMX AMIDOCARBOXYMETHYLDETHIA COENZYME *A FORMUL AMX C23 H39 N8 O17 P3 RESIDUE AMY 76 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT O5 2 C14 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N2 O3 CONECT C8 3 N1 O2 H8 CONECT C9 4 N2 C10 C20 H9 CONECT O9 1 C21 CONECT C11 4 C12 O4 C27 H11 CONECT C12 4 C11 C13 O8 H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 3 O5 C13 O6 CONECT C4 3 C3 C5 H4 CONECT N1 3 C2 C8 HN1 CONECT N2 3 C7 C9 HN2 CONECT O1 2 C1 HO1 CONECT O2 1 C8 CONECT O3 1 C7 CONECT C10 4 O5 C9 C26 H10 CONECT O4 2 C11 C20 CONECT O6 1 C14 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT C20 3 C9 O4 O7 CONECT O7 1 C20 CONECT O8 2 C12 C21 CONECT C21 3 O9 O8 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 4 C10 H261 H262 H263 CONECT C27 4 C11 H271 H272 H273 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET AMY 76 HETNAM AMY ANTIMYCIN FORMUL AMY C27 H38 N2 O9 RESIDUE AMZ 37 CONECT O5 1 C6 CONECT C6 3 O5 N2 C3A CONECT N2 3 C6 H11 H12 CONECT C3A 3 C6 C7A N1 CONECT C7A 3 C3A N3 N CONECT N3 3 C7A H9 H10 CONECT N1 2 C3A C5 CONECT C5 3 N1 N H13 CONECT N 3 C7A C5 C1 CONECT C1 4 N C2 O H2 CONECT C2 4 C1 C3 O1 H3 CONECT C3 4 C2 O2 C H4 CONECT O2 2 C3 H5 CONECT O1 2 C2 H1 CONECT O 2 C1 C CONECT C 4 C3 O C4 H6 CONECT C4 4 C O3 H7 H8 CONECT O3 2 C4 P CONECT P 4 O3 OP1 O4 OP2 CONECT OP1 2 P H15 CONECT O4 2 P H14 CONECT OP2 1 P CONECT H11 1 N2 CONECT H12 1 N2 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H13 1 C5 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 O2 CONECT H1 1 O1 CONECT H6 1 C CONECT H7 1 C4 CONECT H8 1 C4 CONECT H15 1 OP1 CONECT H14 1 O4 END HET AMZ 37 HETSYN AMZ AICAR HETNAM AMZ AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE FORMUL AMZ C9 H15 N4 O8 P1 RESIDUE AN0 24 CONECT CA 4 C CB N1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG HD1 HD2 HD3 CONECT N1 3 CA C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 H21 H22 H23 CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET AN0 24 HETNAM AN0 N-ACETYL-L-NORVALINE FORMUL AN0 C7 H13 N1 O3 RESIDUE AN1 36 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C13 C17 CONECT C13 3 C4 C12 C14 CONECT C14 3 C13 C15 H10 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 H12 CONECT C17 3 C12 C16 H13 CONECT C18 4 C11 H14 H15 H16 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C18 END HET AN1 36 HETNAM AN1 3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID FORMUL AN1 C18 H16 O2 RESIDUE AN2 43 CONECT N3B 3 PB H3B1 H3B2 CONECT PB 4 N3B O2B O1B O3A CONECT O2B 2 PB HO2B CONECT O1B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT H3B1 1 N3B CONECT H3B2 1 N3B CONECT HO2B 1 O2B CONECT HO2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET AN2 43 HETNAM AN2 AMP PHOSPHORAMIDATE FORMUL AN2 C10 H16 N6 O9 P2 RESIDUE AN3 24 CONECT C1 3 C2 C3 C13 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 C14 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C12 C14 CONECT C12 3 C10 C11 C13 CONECT C13 3 C1 C12 H13 CONECT C14 3 C3 C11 H14 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 END HET AN3 24 HETNAM AN3 ANTHRACENE FORMUL AN3 C14 H10 RESIDUE AN4 24 CONECT N1 2 C5 C1 CONECT C5 4 N1 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 3 N1 C2 C70 CONECT N2 2 C9 C10 CONECT C7 3 C8 C70 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 C8 H9 CONECT C10 3 N2 C70 H10 CONECT C70 3 C1 C7 C10 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 END HET AN4 24 HETSYN AN4 anabaseine HETNAM AN4 3,4,5,6-tetrahydro-2,3'-bipyridine FORMUL AN4 C10 H12 N2 RESIDUE AN5 27 CONECT C11 3 C12 C15 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N11 H13 CONECT N11 2 C13 C14 CONECT C14 3 N11 C15 H14 CONECT C15 3 C11 C14 C16 CONECT C16 3 C15 C17 O11 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C1 H181 H182 CONECT O11 1 C16 CONECT C10 4 N12 C1 H101 H102 CONECT N12 3 C10 H121 H122 CONECT C1 4 C18 C10 H11C H12C CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 N12 CONECT H122 1 N12 END HET AN5 27 HETNAM AN5 5-amino-1-pyridin-3-ylpentan-1-one FORMUL AN5 C10 H14 N2 O1 RESIDUE AN6 53 CONECT C' 3 O' O5' CA' CONECT N' 3 CA' HN' HN'A CONECT O' 1 C' CONECT C1 4 C3 H1 H1A H1B CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT C3 4 C1 N10 H3 H3A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT N10 3 C3 C5' CG' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 N10 C4' H5' H5'A CONECT O5' 2 C' HO5' CONECT CA' 4 C' N' CB' HA' CONECT CB' 4 CA' CG' HB' HB'A CONECT CG' 4 N10 CB' HG' HG'A CONECT HN' 1 N' CONECT HN'A 1 N' CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT HA' 1 CA' CONECT HB' 1 CB' CONECT HB'A 1 CB' CONECT HG' 1 CG' CONECT HG'A 1 CG' END HET AN6 53 HETNAM AN6 5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deox HETNAM 2 AN6 yadenosine FORMUL AN6 C16 H25 N7 O5 RESIDUE AN7 33 CONECT CAA 4 CAQ HAA HAAA HAAB CONECT OAB 1 CAO CONECT OAC 1 CAP CONECT OAD 1 PAU CONECT OAE 2 CAO HOAE CONECT OAF 2 CAR HOAF CONECT OAG 2 PAU HOAG CONECT OAH 2 PAU HOAH CONECT CAI 3 CAJ CAP HAI CONECT CAJ 3 CAI CAT HAJ CONECT CAK 3 NAM CAS HAK CONECT CAL 4 OAN CAS HAL HALA CONECT NAM 2 CAK CAQ CONECT OAN 2 CAL PAU CONECT CAO 3 OAB OAE CAP CONECT CAP 3 OAC CAI CAO CONECT CAQ 3 CAA NAM CAR CONECT CAR 3 OAF CAQ CAT CONECT CAS 3 CAK CAL CAT CONECT CAT 3 CAJ CAR CAS CONECT PAU 4 OAD OAG OAH OAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET AN7 33 HETNAM AN7 (3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyri HETNAM 2 AN7 din-4-yl}-2-oxobut-3-enoic acid FORMUL AN7 C11 H12 N1 O8 P1 RESIDUE AN8 31 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAM HB HBA CONECT CAA 4 CAI HAA HAAA HAAB CONECT CAI 4 CAA CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CB CAL HAM HAMA CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HXT 1 OXT END HET AN8 31 HETNAM AN8 (2S)-2-aminononanoic acid FORMUL AN8 C9 H19 N1 O2 RESIDUE AN9 72 CONECT O19 1 C18 CONECT C18 3 O19 C20 N17 CONECT C20 4 C18 C23 H201 H202 CONECT N17 3 C18 C14 H17 CONECT C14 3 N17 C13 C3 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C37 H12 CONECT C3 3 C14 C2 C4 CONECT C2 3 C3 C37 C1 CONECT C37 3 C12 C2 H37 CONECT C1 3 C2 O15 C6 CONECT O15 1 C1 CONECT C6 3 C1 C11 C7 CONECT C11 3 C6 C10 C4 CONECT C10 3 C11 C9 H10 CONECT C4 3 C3 C11 O16 CONECT O16 1 C4 CONECT C7 3 C6 N27 C8 CONECT N27 3 C7 C5 H27 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C5 3 N27 O1 C15 CONECT O1 1 C5 CONECT C15 4 C5 C16 H151 H152 CONECT C16 4 C15 N1 H161 H162 CONECT N1 3 C16 C17 C21 CONECT C17 4 N1 C19 H171 H172 CONECT C19 4 C17 H191 H192 H193 CONECT C21 4 N1 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C20 N2 H231 H232 CONECT N2 3 C23 C24 C26 CONECT C24 4 N2 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 N2 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H17 1 N17 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H37 1 C37 CONECT H10 1 C10 CONECT H27 1 N27 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET AN9 72 HETNAM AN9 1,5-BIS[3-(DIETHYLAMINO)PROPIONAMIDO]ANTHRACENE-9,10-DI HETNAM 2 AN9 ONE FORMUL AN9 C28 H36 N4 O4 RESIDUE ANA 48 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 O2 H121 H122 H123 CONECT CA4 3 CM4 O4 OA4 CONECT CM4 4 CA4 HM41 HM42 HM43 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 C12 CONECT O4 2 C4 CA4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT OA4 1 CA4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET ANA 48 HETNAM ANA 4-O-ACETYL-ALPHA-2-OMETHYL-5-N-ACETYL-ALPHA-D-NEURAMINI HETNAM 2 ANA C ACID FORMUL ANA C14 H23 N1 O10 RESIDUE ANB 45 CONECT C1 3 C10 C2 HC1 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 HC41 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O2 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C14 C7 C9 HC8 CONECT C9 4 C10 C11 C8 HC9 CONECT O1 1 C3 CONECT O2 1 C17 CONECT HC1 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HC41 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 END HET ANB 45 HETNAM ANB ANDROSTA-1,4-DIENE-3,17-DIONE FORMUL ANB C19 H24 O2 RESIDUE ANC 26 CONECT C1 3 C2 C3 C13 CONECT C2 3 C1 C4 HC2 CONECT C3 3 C1 C5 C14 CONECT C4 3 C2 C6 HC4 CONECT C5 3 C3 C6 N1 CONECT C6 3 C4 C5 HC6 CONECT C7 3 C8 C9 HC7 CONECT C8 3 C7 C10 HC8 CONECT C9 3 C7 C11 HC9 CONECT C10 3 C8 C12 H10C CONECT C11 3 C9 C12 C14 CONECT C12 3 C10 C11 C13 CONECT C13 3 C1 C12 H13C CONECT C14 3 C3 C11 H14C CONECT N1 3 C5 H1N H2N CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10C 1 C10 CONECT H13C 1 C13 CONECT H14C 1 C14 CONECT H1N 1 N1 CONECT H2N 1 N1 END HET ANC 26 HETSYN ANC AMINOANTHRACENE HETNAM ANC ANTHRACEN-1-YLAMINE FORMUL ANC C14 H11 N1 RESIDUE AND 49 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET AND 49 HETNAM AND 3-BETA-HYDROXY-5-ANDROSTEN-17-ONE FORMUL AND C19 H28 O2 RESIDUE ANE 15 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ANE 15 HETNAM ANE ADENINE FORMUL ANE C5 H5 N5 RESIDUE ANF 25 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C14 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 3 O9 C12 C13 CONECT O9 2 C9 H9 CONECT C10 3 C11 C14 H10 CONECT C11 3 C5 C10 C12 CONECT C12 3 C8 C9 C11 CONECT C13 3 C1 C9 C14 CONECT C14 3 C4 C10 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 O9 CONECT H10 1 C10 END HET ANF 25 HETNAM ANF ANTHRONE FORMUL ANF C14 H10 O1 RESIDUE ANG 18 CONECT N9 3 C4 C8 H9 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 N8 CONECT N8 3 C8 H81 H82 CONECT H9 1 N9 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H81 1 N8 CONECT H82 1 N8 END HET ANG 18 HETNAM ANG 8-AMINOGUANINE FORMUL ANG C5 H6 N6 O1 RESIDUE ANH 54 CONECT N12 3 C13 C11 H12 CONECT C13 4 N12 C30 C14 H13 CONECT C30 4 C13 C21 H301 H302 CONECT C14 3 C13 O17 O15 CONECT O17 1 C14 CONECT O15 2 C14 C16 CONECT C16 4 O15 H161 H162 H163 CONECT C21 3 C30 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 3 C25 N28 N29 CONECT N28 3 C27 H281 H282 CONECT N29 2 C27 H29 CONECT C11 3 N12 C10 O20 CONECT C10 4 C11 N9 H101 H102 CONECT N9 3 C10 S8 HN9 CONECT O20 1 C11 CONECT C1 4 C2 H11 H12A H13A CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 N9 C5 O18 O19 CONECT O18 1 S8 CONECT O19 1 S8 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H29 1 N29 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN9 1 N9 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET ANH 54 HETSYN ANH NALPHA-(2-NAPHTHYLSULFONYLGLYCYL)-3-AMIDINO-D,L-PHENYLA HETSYN 2 ANH LANINE-ISOPROPYLESTER HETNAM ANH METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMIN HETNAM 2 ANH O)METHYL]-D-PHENYLALANINATE FORMUL ANH C20 H24 N4 O5 S1 RESIDUE ANI 17 CONECT N 3 C1 HN1 HN2 CONECT C1 3 N C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 F1 F2 F3 CONECT F1 1 C7 CONECT F2 1 C7 CONECT F3 1 C7 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET ANI 17 HETNAM ANI 4-(trifluoromethyl)aniline FORMUL ANI C7 H6 F3 N1 RESIDUE ANJ 79 CONECT O1 1 C1 CONECT O2 2 C7 HO2 CONECT O3 1 C8 CONECT O4 2 C10 C12 CONECT O5 1 C12 CONECT O6 2 C15 C17 CONECT O7 1 C17 CONECT O8 2 C14 C24 CONECT O9 1 C24 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C8 C9 HN2 CONECT C1 3 O1 N1 H1 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 O2 C2 C6 CONECT C8 3 O3 N2 C6 CONECT C9 4 N2 C10 C17 H9 CONECT C10 4 O4 C9 C11 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 O4 O5 C13 CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 O8 C13 C15 H14 CONECT C15 4 O6 C14 C16 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 O6 O7 C9 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 O8 O9 C25 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET ANJ 79 HETNAM ANJ (2R,3S,6S,7R,8R)-3-{[3-(FORMYLAMINO)-2-HYDROXYBENZOYL]A HETNAM 2 ANJ MINO}-8-HEXYL-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL HETNAM 3 ANJ (2S)-2-METHYLBUTANOATE FORMUL ANJ C28 H40 N2 O9 RESIDUE ANK 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A N3B CONECT PG 4 O1G O2G N3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT O1G 2 PG HO1G CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT O2G 1 PG CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT N3B 3 PB PG HN3B CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HN3B 1 N3B CONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET ANK 48 HETNAM ANK 9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phospho HETNAM 2 ANK ryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-am HETNAM 3 ANK ine FORMUL ANK C10 H17 N6 O12 P3 RESIDUE ANL 14 CONECT C1 3 C2 C6 N CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N 3 C1 HN1 HN2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N CONECT HN2 1 N END HET ANL 14 HETNAM ANL ANILINE FORMUL ANL C6 H7 N1 RESIDUE ANM 38 CONECT C1 3 C9 C13 H1 CONECT C2 4 C3 C16 O2 H2 CONECT C3 4 C2 C4 O4 H3 CONECT C4 4 C3 N1 H41 H42 CONECT C5 3 C6 O2 O3 CONECT C6 4 C5 H61 H62 H63 CONECT C9 3 C1 C10 O1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C1 C12 H13 CONECT C14 4 O1 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 4 C2 C15 N1 H16 CONECT N1 3 C4 C16 HN1 CONECT O1 2 C9 C14 CONECT O2 2 C2 C5 CONECT O3 1 C5 CONECT O4 2 C3 HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT HO4 1 O4 END HET ANM 38 HETNAM ANM ANISOMYCIN FORMUL ANM C14 H19 N1 O4 RESIDUE ANN 19 CONECT C8 4 O3 H81 H82 H83 CONECT O3 2 C8 C5 CONECT C5 3 O3 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO1 1 O1 END HET ANN 19 HETSYN ANN P-ANISIC ACID HETNAM ANN 4-METHOXYBENZOIC ACID FORMUL ANN C8 H8 O3 RESIDUE ANO 49 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET ANO 49 HETNAM ANO 5-BETA-ANDROSTANE-3,17-DIONE FORMUL ANO C19 H28 O2 RESIDUE ANP 48 CONECT PG 4 O1G O2G O3G N3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B N3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT N3B 3 PG PB HNB1 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HNB1 1 N3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ANP 48 HETNAM ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER FORMUL ANP C10 H17 N6 O12 P3 RESIDUE ANQ 20 CONECT O1 1 C1 CONECT C1 3 O1 C81 C2 CONECT C81 3 C1 C8 C82 CONECT C8 3 C81 C7 H8 CONECT C82 3 C81 C21 C51 CONECT C21 3 C82 C2 C3 CONECT C2 3 C1 C21 O2 CONECT O2 1 C2 CONECT C3 3 C21 C4 H3 CONECT C51 3 C82 C6 C5 CONECT C6 3 C51 C7 H6 CONECT C7 3 C8 C6 H7 CONECT C5 3 C51 C4 H5 CONECT C4 3 C3 C5 H4 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 END HET ANQ 20 HETNAM ANQ ACENAPHTHENEQUINONE FORMUL ANQ C12 H6 O2 RESIDUE ANR 48 CONECT C15 3 C14 H151 H152 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C20 C12 CONECT C20 4 C13 H201 H202 H203 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C19 C8 CONECT C19 4 C9 H191 H192 H193 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C1 C5 CONECT C1 4 C6 C17 C18 C2 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C1 H181 H182 H183 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 C16 CONECT C16 4 C5 H161 H162 H163 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET ANR 48 HETSYN ANR (6E)-6-[(2E,4E,6E)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENYLID HETSYN 2 ANR ENE]-1,5,5-TRIMETHYLCYCLOHEXENE HETNAM ANR ANHYDRORETINOL FORMUL ANR C20 H28 RESIDUE ANS 30 CONECT C1 3 C2 C8A S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT N 3 C5 CM1 CM2 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT S 4 C1 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HOS3 1 O3S END HET ANS 30 HETSYN ANS DANSYL ACID HETNAM ANS 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACI HETNAM 2 ANS D) FORMUL ANS C12 H13 N1 O3 S1 RESIDUE ANT 40 CONECT C1 4 C2 C4A H11A H12A CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 N4 H3 CONECT N4 3 C3 C5 C4A CONECT C5 3 N4 O5 C5A CONECT O5 1 C5 CONECT C5A 3 C5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A O9 CONECT C9A 3 C5A C9 N10 CONECT O9 2 C9 HO9 CONECT N10 3 C9A C11 HN CONECT C11 4 N10 O11 C4A H11 CONECT O11 2 C11 HO1 CONECT C4A 4 C1 N4 C11 H4A CONECT C12 3 C2 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O14 N15 CONECT O14 1 C14 CONECT N15 3 C14 HN51 HN52 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT HO9 1 O9 CONECT HN 1 N10 CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H4A 1 C4A CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN51 1 N15 CONECT HN52 1 N15 END HET ANT 40 HETNAM ANT ANTHRAMYCIN FORMUL ANT C16 H17 N3 O4 RESIDUE ANU 26 CONECT O3' 2 C3' H1 CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2 C1' H2' CONECT O2 2 C2' C2 CONECT C2 3 O2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 C2' N1 O4' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT H1 1 O3' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET ANU 26 HETSYN ANU CYCLOURIDINE; 6H-FURO(2',3':4,5)OXAZOLO(3,2-A)PYRIMIDIN HETSYN 2 ANU -6-ONE,2,3,3A,9A-TETRAHYDRO-3-HYDROXY-2-(HYDROXYMETHYL) HETSYN 3 ANU -,(2R,3R,3AS,9AR)-(9CI) HETNAM ANU 2,2'-ANHYDROURIDINE FORMUL ANU C9 H10 N2 O5 RESIDUE ANW 36 CONECT NAA 2 CAL CAM CONECT NAB 3 CAM HNAB HNAA CONECT CAC 4 CAD HAC HACA HACB CONECT CAD 4 CAC CAE CAF HAD CONECT CAE 4 CAD HAE HAEA HAEB CONECT CAF 3 CAD CAG CAK CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI CAQ CONECT CAI 3 CAH CAJ OAS CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAF CAJ HAK CONECT CAL 3 NAA CAP OAS CONECT CAM 3 NAA NAB CAN CONECT CAN 3 CAM CAO CAR CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAL CAO CAQ CONECT CAQ 3 CAH CAP OAT CONECT CAR 3 CAN OAU OAV CONECT OAS 2 CAI CAL CONECT OAT 1 CAQ CONECT OAU 1 CAR CONECT OAV 2 CAR HOAV CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HOAV 1 OAV END HET ANW 36 HETNAM ANW 2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyrid HETNAM 2 ANW ine-3-carboxylic acid FORMUL ANW C16 H14 N2 O4 RESIDUE ANX 17 CONECT O1 2 C1 H5 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 O21 O22 CONECT O21 1 N2 CONECT O22 1 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT N1 3 O41 O42 C5 CONECT O41 1 N1 CONECT O42 1 N1 CONECT C5 3 C4 N1 C6 CONECT C6 3 C1 C5 H6 CONECT H5 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 END HET ANX 17 HETNAM ANX 2,5-DINITROPHENOL FORMUL ANX C6 H4 N2 O5 RESIDUE ANY 82 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N2 O3 CONECT N1 3 C2 C8 HN1 CONECT N2 3 C7 C9 HN2 CONECT O1 2 C1 HO1 CONECT O3 1 C7 CONECT C9 4 N2 C10 C20 H9 CONECT C10 4 C9 O5 C26 H10 CONECT O4 2 C11 C20 CONECT O5 2 C10 C14 CONECT C11 4 O4 C12 C27 H11 CONECT C12 4 C11 C13 O8 H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 3 O5 C13 O6 CONECT O6 1 C14 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C20 3 C9 O4 O7 CONECT O7 1 C20 CONECT O8 2 C12 C21 CONECT C21 3 O8 C22 O9 CONECT C22 4 C21 C23 C25 H22 CONECT C26 4 C10 H261 H262 H263 CONECT O9 1 C21 CONECT C27 4 C11 H271 H272 H273 CONECT C23 4 C22 C24 H231 H232 CONECT C17 4 C16 C18 H171 H172 CONECT C8 3 N1 O2 H8 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C22 H251 H252 H253 CONECT C18 4 C17 C19 H181 H182 CONECT O2 1 C8 CONECT C19 4 C18 C28 H191 H192 CONECT C28 4 C19 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H8 1 C8 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET ANY 82 HETSYN ANY ANTIMYCIN HETNAM ANY 2-METHYL-BUTYRIC ACID 3-(3-FORMYLAMINO-2-HYDROXY-BENZOY HETNAM 2 ANY LAMINO)-8-HEPTYL-2,6-DIMETHYL-4,9-DIOXO-[1,5]DIOXONAN-7 HETNAM 3 ANY -YL ESTER FORMUL ANY C29 H42 N2 O9 RESIDUE ANZ 50 CONECT CB 4 CG O1 HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 B CONECT CE1 3 CD1 CZ F CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' B CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' B CONECT C1' 4 N9 O4' C2' H1' CONECT F 1 CE1 CONECT O1 2 CB B CONECT B 4 CD2 O3' O2' O1 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' END HET ANZ 50 HETNAM ANZ [(6-AMINO-9H-PURIN-9-YL)-[5-FLUORO-1,3-DIHYDRO-1-HYDROX HETNAM 2 ANZ Y-2,1-BENZOXABOROLE]-4'YL]METHYL DIHYDROGEN PHOSPHATE FORMUL ANZ C17 H17 B1 F1 N5 O8 P1 1- RESIDUE AO1 50 CONECT C1 4 C2 H11A H12 H13 CONECT C2 4 C1 S3 H21A H22A CONECT S3 2 C2 C4 CONECT C4 4 S3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C8 N7 H6 CONECT C8 4 C6 C9 O24 H8 CONECT C9 3 C8 N10 O13 CONECT N10 3 C9 C11 H10 CONECT C11 4 N10 C12 C14 H11 CONECT C12 3 C11 C15 C19 CONECT O13 1 C9 CONECT C14 4 C11 H141 H142 H143 CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C12 C18 C23 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT O24 2 C8 H24 CONECT N7 3 C6 HN71 HN72 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 O24 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET AO1 50 HETNAM AO1 (2S,3R)-3-AMINO-2-HYDROXY-5-(ETHYLSULFANYL)PENTANOYL-(( HETNAM 2 AO1 S)-(-)-(1-NAPHTHYL)ETHYL)AMIDE FORMUL AO1 C19 H26 N2 O2 S1 RESIDUE AO2 49 CONECT C1 4 C2 C6 H11A H12 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 C10 H8 CONECT N9 3 C8 HN91 HN92 CONECT C10 4 C8 O11 C12 H10 CONECT O11 2 C10 H11 CONECT C12 3 C10 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 N15 H14 CONECT N15 3 N14 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C19 H221 H222 H223 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H14 1 N14 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET AO2 49 HETNAM AO2 N'-(2S,3R)-3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTANO-N-(4-M HETNAM 2 AO2 ETHYLPHENYL)HYDRAZIDE FORMUL AO2 C17 H27 N3 O2 RESIDUE AO3 85 CONECT C1 4 C2 O5 O14 H2 CONECT C2 4 C1 C3 N2 H6 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT C11 4 C12 O15 O24 H11 CONECT C12 4 C11 C13 N12 H12 CONECT C13 4 C12 C14 O13 H13 CONECT C14 4 C13 C15 O14 H14 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 O16 H161 H162 CONECT C17 3 C18 N12 O17 CONECT C18 4 C17 H181 H182 H183 CONECT N12 3 C12 C17 H8 CONECT O13 2 C13 H7 CONECT O14 2 C1 C14 CONECT O15 2 C11 C15 CONECT O16 2 C16 H16 CONECT O17 1 C17 CONECT C21 4 C22 C25 O27 H21 CONECT C22 4 C21 C23 N22 H22 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 O24 H24 CONECT C25 4 C21 C24 C26 H25 CONECT C26 4 C25 O26 H261 H262 CONECT C27 3 N22 N27 O27 CONECT C28 4 N27 H281 H282 H283 CONECT C29 4 N27 H291 H292 H293 CONECT N22 2 C22 C27 CONECT N27 3 C27 C28 C29 CONECT O23 2 C23 H1 CONECT O24 2 C11 C24 CONECT O26 2 C26 H26 CONECT O27 2 C21 C27 CONECT H2 1 C1 CONECT H6 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H8 1 N12 CONECT H7 1 O13 CONECT H16 1 O16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H1 1 O23 CONECT H26 1 O26 END HET AO3 85 HETSYN AO3 (3AR,4R,5R,6S,6AS)-2-(DIMETHYLAMINO)-3A,5,6,6A-TETRAHYD HETSYN 2 AO3 RO-4-HYDROXY-6-(HYDROXYMETHYL)-4H-CYCLOPENTOXAZOL-5-YL- HETSYN 3 AO3 2-(ACETYLAMINO)-4-O-[2-(ACETYLAMINO)-2-DEOXY-BETA-D-ALL HETSYN 4 AO3 OPYRANOSYL]-2-DEOXY-BETA-D-ALLOPYRANOSIDE HETNAM AO3 ALLOSAMIDIN FORMUL AO3 C25 H42 N4 O14 RESIDUE AO5 45 CONECT C1 4 C2 C3 S4 H1 CONECT C2 4 C1 H21 H22A H23 CONECT C3 4 C1 H31 H32 H33 CONECT S4 2 C1 C5 CONECT C5 4 S4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N8 C9 H7 CONECT N8 3 C7 HN81 HN82 CONECT C9 4 C7 O10 C11 H9 CONECT O10 2 C9 H10 CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 N14 H13 CONECT N14 3 N13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL23 CONECT C22 3 C17 C21 H22 CONECT CL23 1 C21 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H9 1 C9 CONECT H10 1 O10 CONECT H13 1 N13 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 END HET AO5 45 HETNAM AO5 N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENT HETNAM 2 AO5 ANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE FORMUL AO5 C15 H22 Cl1 N3 O3 S1 RESIDUE AO9 43 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C30 3 O31 C32 N5' CONECT O31 1 C30 CONECT C32 3 C30 N33 C36 CONECT N33 3 C32 C34 C39 CONECT C34 3 N33 N35 S37 CONECT N35 2 C34 C36 CONECT C36 3 C32 N35 H36 CONECT S37 2 C34 C38 CONECT C38 3 S37 C39 H38 CONECT C39 3 N33 C38 H39 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 C30 C5' HN5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN5' 1 N5' END HET AO9 43 HETNAM AO9 5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)a HETNAM 2 AO9 mino]cytidine FORMUL AO9 C15 H16 N6 O5 S1 RESIDUE AOA 11 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT N1 3 O1 H1N1 H1N2 CONECT O1 2 C1 N1 CONECT C2 3 C1 O2 O3 CONECT O2 2 C2 H2 CONECT O3 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2 1 O2 END HET AOA 11 HETNAM AOA (AMINOOXY)ACETIC ACID FORMUL AOA C2 H5 N1 O3 RESIDUE AOB 32 CONECT NAA 1 CAD CONECT CAD 2 NAA CAR CONECT CAR 3 CAD CAU CAQ CONECT CAU 3 CAR CAS CAT CONECT CAS 3 CAU OAC NAM CONECT OAC 1 CAS CONECT NAM 3 CAS CAO HAM CONECT CAO 3 NAM NAB NAL CONECT NAB 3 CAO HAB1 HAB2 CONECT NAL 2 CAO CAT CONECT CAT 3 CAU NAL NAN CONECT NAN 3 CAT CAQ HAN CONECT CAQ 3 CAR NAN CAF CONECT CAF 3 CAQ CAE HAF CONECT CAE 3 CAF CAP HAE CONECT CAP 3 CAE CAJ CAK CONECT CAJ 3 CAP CAH HAJ CONECT CAH 3 CAJ CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAK HAI CONECT CAK 3 CAP CAI HAK CONECT HAM 1 NAM CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAN 1 NAN CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI END HET AOB 32 HETNAM AOB (E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d HETNAM 2 AOB ]pyrimidine-5-carbonitrile FORMUL AOB C15 H11 N5 O1 RESIDUE AOC 37 CONECT CAA 2 CAE HAA CONECT CAE 2 CAA CAH CONECT CAH 4 CAE O5' HAH1 HAH2 CONECT O5' 2 CAH C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61 H62 CONECT HAA 1 CAA CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 END HET AOC 37 HETNAM AOC 5'-O-prop-2-yn-1-yladenosine FORMUL AOC C13 H15 N5 O4 RESIDUE AOD 36 CONECT OAA 2 CAN H15 CONECT OAB 2 CAO H16 CONECT OAC 1 CAN CONECT OAD 1 CAO CONECT BRAE 1 CAP CONECT CAF 3 CAG CAP HAF CONECT CAG 3 CAF CAQ HAG CONECT CAH 3 CAP CAR HAH CONECT CAI 4 CAJ CAK HAI HAIA CONECT CAJ 4 CAI CAS HAJ HAJA CONECT CAK 4 CAI CAT HAK HAKA CONECT CAL 4 CAS CAT HAL HALA CONECT NAM 3 CAQ CAS HNAM CONECT CAN 3 OAA OAC CAR CONECT CAO 3 OAB OAD CAT CONECT CAP 3 BRAE CAF CAH CONECT CAQ 3 CAG NAM CAR CONECT CAR 3 CAH CAN CAQ CONECT CAS 4 CAJ CAL NAM HAS CONECT CAT 4 CAK CAL CAO HAT CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAM 1 NAM CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT H15 1 OAA CONECT H16 1 OAB END HET AOD 36 HETNAM AOD 5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic a HETNAM 2 AOD cid FORMUL AOD C14 H16 Br1 N1 O4 RESIDUE AOE 93 CONECT C1 3 C2 C10 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 C19 HC7 CONECT C8 4 C7 C9 C14 HC8 CONECT C9 4 C8 C10 C11 HC9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 HC41 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 HC71 CONECT C18 4 C13 H181 H182 H183 CONECT O17 2 C17 HO71 CONECT C19 4 C7 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 O29 N29 CONECT O29 1 C29 CONECT N29 3 C29 C30 C31 CONECT C30 4 N29 H301 H302 H303 CONECT C31 4 N29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HC41 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HC71 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO71 1 O17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET AOE 93 HETNAM AOE N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-ME HETNAM 2 AOE THYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA HETNAM 3 AOE [A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE FORMUL AOE C34 H55 N1 O3 RESIDUE AOF 38 CONECT C2 3 N3 N1 O2 CONECT N3 3 C2 C4 H1 CONECT O4 1 C4 CONECT C5 3 C6 C4 N5 CONECT C6 3 C5 N1' N1 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H2 CONECT O2P 2 P H3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H4 H5 CONECT C4' 4 C5' O4' C3' H6 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H7 CONECT O3' 2 C3' H8 CONECT C2' 4 C3' O2' C1' H9 CONECT O2' 2 C2' H10 CONECT C1' 4 O4' C2' N1' H11 CONECT N1' 3 C6 C1' H12 CONECT N1 3 C2 C6 H13 CONECT O2 1 C2 CONECT C4 3 N3 O4 C5 CONECT N5 3 C5 H14 H15 CONECT H1 1 N3 CONECT H2 1 O1P CONECT H3 1 O2P CONECT H4 1 C5' CONECT H5 1 C5' CONECT H6 1 C4' CONECT H7 1 C3' CONECT H8 1 O3' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H11 1 C1' CONECT H12 1 N1' CONECT H13 1 N1 CONECT H14 1 N5 CONECT H15 1 N5 END HET AOF 38 HETNAM AOF N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)- HETNAM 2 AOF 5-O-phosphono-beta-D-ribofuranosylamine FORMUL AOF C9 H15 N4 O9 P1 RESIDUE AOG 49 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N3 3 C3 HN31 HN32 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET AOG 49 HETNAM AOG 4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5 HETNAM 2 AOG -DIOL FORMUL AOG C14 H29 N1 O5 RESIDUE AOI 51 CONECT C1 4 C2 C10 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 O3 C4 H5 CONECT O3 2 C3 H6 CONECT C4 4 C3 C5 H7 H8 CONECT C5 4 C4 C6 C10 H9 CONECT C6 4 C5 C7 H10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C8 4 C7 C9 C14 H14 CONECT C9 4 C8 C10 C11 H15 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H16 H17 CONECT C12 4 C11 C13 H18 H19 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H20 CONECT C15 4 C14 C16 H21 H22 CONECT C16 4 C15 C17 H23 H24 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H25 H26 H27 CONECT C19 4 C10 H28 H29 H30 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 C19 END HET AOI 51 HETSYN AOI (3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxya HETSYN 2 AOI ndrostan-17-one HETNAM AOI Androsterone FORMUL AOI C19 H30 O2 RESIDUE AOL 21 CONECT O4 2 C4 HO4 CONECT C4 4 O4 C3 C5 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 C5 H1 CONECT O1 2 C1 HO1 CONECT C5 4 C4 C1 N5 H5 CONECT N5 3 C5 HN51 HN52 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET AOL 21 HETNAM AOL (1R,2R,3S,4S,5R)-5-AMINOCYCLOPENTANE-1,2,3,4-TETROL FORMUL AOL C5 H11 N1 O4 RESIDUE AOM 53 CONECT C1 4 C10 C2 HC11 HC12 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14C CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17C CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C10 C4 C6 HC5 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C14 C7 C9 HC8 CONECT C9 4 C10 C11 C8 HC9 CONECT O3 2 C3 HO3 CONECT O17 2 C17 HO17 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14C 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17C 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HO3 1 O3 CONECT HO17 1 O17 END HET AOM 53 HETNAM AOM 5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL FORMUL AOM C19 H32 O2 RESIDUE AON 53 CONECT C1 4 C10 C2 HC11 HC12 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14C CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17C CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C10 C4 C6 HC5 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C14 C7 C9 HC8 CONECT C9 4 C10 C11 C8 HC9 CONECT O3 2 C3 HO3 CONECT O17 2 C17 HO17 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14C 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17C 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HO3 1 O3 CONECT HO17 1 O17 END HET AON 53 HETNAM AON 5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL FORMUL AON C19 H32 O2 RESIDUE AOO 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 O21 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N7 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N11 CONECT N7 3 C4 C8 HN7 CONECT C8 4 N7 C9 C10 H8 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT N11 3 C6 C12 HN11 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT O21 2 C2 C22 CONECT C22 4 O21 H22 H22A H22B CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET AOO 32 HETSYN AOO Atraton HETNAM AOO N-ethyl-6-methoxy-N'-(1-methylethyl)-1,3,5-triazine-2,4 HETNAM 2 AOO -diamine FORMUL AOO C9 H17 N5 O1 RESIDUE AOP 25 CONECT O1 1 C1 CONECT C1 3 O1 C2 H1 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 O4 HN3 CONECT O4 2 N3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AOP 25 HETNAM AOP PENTYLOXYAMINO-ACETALDEHYDE FORMUL AOP C7 H15 N1 O2 RESIDUE AOQ 45 CONECT O1 1 C1 CONECT O2 1 C4 CONECT C1 3 O1 C2 C9 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 O6 CONECT C4 3 O2 C3 C10 CONECT C5 3 C6 C10 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C9 H4 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT O6 2 C3 H5 CONECT C11 4 C12 C16 H6 H7 CONECT C12 4 C11 C13 H8 H9 CONECT C13 4 C12 C14 C17 H10 CONECT C14 4 C13 C15 H11 H12 CONECT C15 4 C14 C16 H13 H14 CONECT C16 4 C2 C11 C15 H15 CONECT CL 1 C20 CONECT C17 3 C13 C18 C22 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 CL C19 C21 CONECT C21 3 C20 C22 H18 CONECT C22 3 C17 C21 H19 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 O6 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C21 CONECT H19 1 C22 END HET AOQ 45 HETNAM AOQ 2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphtha HETNAM 2 AOQ lene-1,4-dione FORMUL AOQ C22 H19 Cl1 O3 RESIDUE AOR 26 CONECT CA 4 C CB N1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD HNE1 HNE2 CONECT N1 3 CA C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 H21 H22 H23 CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE1 1 NE CONECT HNE2 1 NE CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET AOR 26 HETNAM AOR N~2~-ACETYL-L-ORNITHINE FORMUL AOR C7 H14 N2 O3 RESIDUE AOS 24 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET AOS 24 HETNAM AOS D-ALLOSE FORMUL AOS C6 H12 O6 RESIDUE AOV 49 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB VG CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61N H62N CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O1G 1 VG CONECT O2G 2 VG H2G1 CONECT O3G 2 VG H3G1 CONECT O4G 2 VG H4G1 CONECT H2B 1 O2B CONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H8 1 C8 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H2 1 C2 CONECT H2G1 1 O2G CONECT H3G1 1 O3G CONECT H4G1 1 O4G END HET AOV 49 HETNAM AOV ADP ORTHOVANADATE FORMUL AOV C10 H17 N5 O14 P2 V1 RESIDUE AOX 51 CONECT C1 4 C2 C10 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C4 O3 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 C10 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 C14 H13 CONECT C9 4 C8 C10 C11 H14 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H15 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H19 CONECT C15 4 C14 C16 H20 H21 CONECT C16 4 C15 C17 H22 H23 CONECT C17 3 C13 C16 O17 CONECT C18 4 C13 H24 H25 H26 CONECT C19 4 C10 H27 H28 H29 CONECT O3 2 C3 H30 CONECT O17 1 C17 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C19 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 O3 END HET AOX 51 HETSYN AOX Epiandrosterone HETNAM AOX (3Beta,5alpha)-3-Hydroxyandrostan-17-one FORMUL AOX C19 H30 O2 RESIDUE AP 28 CONECT N1 3 C1 HN1 HN2 CONECT C1 3 N1 C2 C1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C3 C4 C11 CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C5A H5 CONECT C5A 3 C5 C6 C12 CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 C9 C12 CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A H10 CONECT C1A 3 C1 C10 C11 CONECT C11 3 C3A C1A C12 CONECT C12 3 C5A C8A C11 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET AP 28 HETNAM AP N-1-AMINOPYRENE FORMUL AP C16 H11 N1 RESIDUE AP0 76 CONECT O7N 2 C7N HO7 CONECT C7N 4 O7N C8N C3N H7 CONECT C8N 4 C7N H81 H82 H83 CONECT C3N 3 C7N C4N C2N CONECT C4N 4 C3N C5N H41 H42 CONECT C5N 3 C4N C6N H5 CONECT C6N 3 C5N N1N H6 CONECT C2N 3 C3N N1N H2 CONECT N1N 3 C6N C2N C1D CONECT C1D 4 N1N C2D O4D H1' CONECT C2D 4 C1D O2D C3D H14 CONECT O2D 2 C2D H15 CONECT C3D 4 C2D O3D C4D H12 CONECT O3D 2 C3D H13 CONECT O4D 2 C1D C4D CONECT C4D 4 C3D O4D C5D H4' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PN CONECT PN 4 O5D O1N O2N O3 CONECT O1N 1 PN CONECT O2N 2 PN HO2 CONECT O3 2 PN PA CONECT PA 4 O3 O1A O2A O5B CONECT O1A 1 PA CONECT O2A 2 PA H1 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H11 H12X CONECT C4B 4 C5B O4B C3B H3 CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H4 CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H8 CONECT C3B 4 C4B C2B O3B H3' CONECT O3B 2 C3B H9 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H10 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H111 CONECT N1A 2 C6A C2A CONECT HO7 1 O7N CONECT H7 1 C7N CONECT H81 1 C8N CONECT H82 1 C8N CONECT H83 1 C8N CONECT H41 1 C4N CONECT H42 1 C4N CONECT H5 1 C5N CONECT H6 1 C6N CONECT H2 1 C2N CONECT H1' 1 C1D CONECT H14 1 C2D CONECT H15 1 O2D CONECT H12 1 C3D CONECT H13 1 O3D CONECT H4' 1 C4D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HO2 1 O2N CONECT H1 1 O2A CONECT H11 1 C5B CONECT H12X 1 C5B CONECT H3 1 C4B CONECT H4 1 C1B CONECT H2' 1 C2B CONECT H8 1 O2B CONECT H3' 1 C3B CONECT H9 1 O3B CONECT H10 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H111 1 C2A END HET AP0 76 HETNAM AP0 ACETYL PYRIDINE ADENINE DINUCLEOTIDE, REDUCED FORMUL AP0 C22 H32 N6 O14 P2 RESIDUE AP1 97 CONECT C1 3 C2 O43 O44 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41A H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT C8 3 C9 N7 O45 CONECT C9 4 C8 C10 C46 H9 CONECT C10 3 C9 C11 C47 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O17 CONECT C13 3 C12 C14 O48 CONECT C14 3 C13 O15 C47 CONECT O15 2 C14 C18 CONECT C16 4 C46 H161 H162 H163 CONECT O17 2 C12 C20 CONECT C18 4 O15 H181 H182 H183 CONECT C19 4 O48 H191 H192 H193 CONECT C20 4 O17 H201 H202 H203 CONECT C21 4 O50 H211 H212 H213 CONECT C22 3 C23 C25 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C35 H24 CONECT C25 3 C22 C26 C41 CONECT C26 4 C25 C27 O43 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 O49 CONECT C32 3 C31 C33 O50 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 3 C24 O36 C41 CONECT O36 2 C35 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 3 C37 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 H40 CONECT C41 3 C25 C35 H41 CONECT C42 4 O49 H421 H422 H423 CONECT N7 3 C2 C6 C8 CONECT O43 2 C1 C26 CONECT O44 1 C1 CONECT O45 1 C8 CONECT C46 4 C9 C16 H461 H462 CONECT C47 3 C10 C14 H47 CONECT O48 2 C13 C19 CONECT O49 2 C31 C42 CONECT O50 2 C21 C32 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 O40 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H47 1 C47 END HET AP1 97 HETNAM AP1 {3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1-[2-(3,4,5-TRIMETHO HETNAM 2 AP1 XY-PHENYL)-BUTYRYL]-PIPERIDIN-2YL}-VINYLOXY)-PROPYL]-PH HETNAM 3 AP1 ENOXY}-ACETIC ACID FORMUL AP1 C38 H47 N1 O11 RESIDUE AP2 44 CONECT PB 4 O1B O2B O3B C3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT C3A 4 PB PA H3A1 H3A2 CONECT PA 4 C3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AP2 44 HETNAM AP2 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER FORMUL AP2 C11 H17 N5 O9 P2 RESIDUE AP3 37 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 4 C1 C21 C3 H2 CONECT C21 4 C2 O22 C9 C10 CONECT O22 2 C21 HOM CONECT C3 4 C2 S4 N7 H3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C51 C52 C6 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C6 4 C5 C8 N7 H6 CONECT C8 3 C6 O81 O82 CONECT O81 1 C8 CONECT O82 2 C8 HO CONECT N7 3 C3 C6 HN7 CONECT C9 4 C21 H91 H92 H93 CONECT C10 4 C21 H101 H102 H103 CONECT HXT 1 OXT CONECT H2 1 C2 CONECT HOM 1 O22 CONECT H3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H6 1 C6 CONECT HO 1 O82 CONECT HN7 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET AP3 37 HETNAM AP3 2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-TH HETNAM 2 AP3 IAZOLIDINE-4-CARBOXYLIC ACID FORMUL AP3 C11 H19 N1 O5 S1 RESIDUE AP4 25 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 3 C6 C9 C13 CONECT C6 4 N5 C7 C11 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C10 HN8 CONECT C10 3 N1 N8 C9 CONECT C9 3 C4 N5 C10 CONECT C11 4 C6 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 3 N5 O12 O14 CONECT O14 1 C13 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 END HET AP4 25 HETSYN AP4 5,6-CYCLIC-TETRAHYDROPTERIDINE HETNAM AP4 7-AMINO-3,3A,4,5-TETRAHYDRO-8H-2-OXA-5,6,8,9B-TETRAAZA- HETNAM 2 AP4 CYCLOPENTA[A]NAPHTHALENE-1,9-DIONE FORMUL AP4 C8 H9 N5 O3 RESIDUE AP5 86 CONECT PA 4 O1A O2A O3A O5F CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD HOD2 CONECT O3D 2 PD PE CONECT PE 4 O3D O1E O2E O5J CONECT O1E 1 PE CONECT O2E 2 PE HOE2 CONECT O5F 2 PA C5F CONECT C5F 4 O5F C4F H51A H52A CONECT C4F 4 C5F O4F C3F H4F CONECT O4F 2 C4F C1F CONECT C3F 4 C4F O3F C2F H3F CONECT O3F 2 C3F HO3A CONECT C2F 4 C3F O2F C1F H2F CONECT O2F 2 C2F HO2A CONECT C1F 4 O4F C2F N9A H1F CONECT N9A 3 C1F C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5J 2 PE C5J CONECT C5J 4 O5J C4J H51B H52B CONECT C4J 4 C5J O4J C3J H4J CONECT O4J 2 C4J C1J CONECT C3J 4 C4J O3J C2J H3J CONECT O3J 2 C3J HO3B CONECT C2J 4 C3J O2J C1J H2J CONECT O2J 2 C2J HO2B CONECT C1J 4 O4J C2J N9B H1J CONECT N9B 3 C1J C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B N6B N1B CONECT N6B 3 C6B H61B H62B CONECT N1B 2 C6B C2B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOD2 1 O2D CONECT HOE2 1 O2E CONECT H51A 1 C5F CONECT H52A 1 C5F CONECT H4F 1 C4F CONECT H3F 1 C3F CONECT HO3A 1 O3F CONECT H2F 1 C2F CONECT HO2A 1 O2F CONECT H1F 1 C1F CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51B 1 C5J CONECT H52B 1 C5J CONECT H4J 1 C4J CONECT H3J 1 C3J CONECT HO3B 1 O3J CONECT H2J 1 C2J CONECT HO2B 1 O2J CONECT H1J 1 C1J CONECT H8B 1 C8B CONECT H61B 1 N6B CONECT H62B 1 N6B CONECT H2B 1 C2B END HET AP5 86 HETNAM AP5 BIS(ADENOSINE)-5'-PENTAPHOSPHATE FORMUL AP5 C20 H29 N10 O22 P5 RESIDUE AP6 32 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C9 CONECT N4 3 C4 HN41 HN42 CONECT C9 3 C4 C10 N5 CONECT C10 3 N1 C9 N8 CONECT N5 3 C9 C6 HN5 CONECT C6 4 N5 C7 C11 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C10 C7 HN8 CONECT C11 3 C6 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C16 3 C11 C15 H16 CONECT C13 3 C12 C14 H13 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H14 1 C14 END HET AP6 32 HETNAM AP6 2,4-DIAMINO-6-PHENYL-5,6,7,8,-TETRAHYDROPTERIDINE FORMUL AP6 C12 H14 N6 RESIDUE AP7 38 CONECT C1' 4 N9 C2' O4' H1' CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H61 H62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C1' C4 C8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'' H5' CONECT O5' 2 C5' P CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT P 4 O5' OP1 OP2 OP3 CONECT OP3 2 P HOP3 CONECT H1' 1 C1' CONECT H1 1 N1 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'' 1 C5' CONECT H5' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET AP7 38 HETNAM AP7 N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE FORMUL AP7 C10 H15 N5 O7 P1 1+ RESIDUE AP8 177 CONECT O13 1 C54 CONECT C54 3 O13 C55 O3 CONECT C55 4 C54 C56 N3 H55 CONECT C56 4 C55 O14 H561 H562 CONECT O14 2 C56 C57 CONECT C57 4 O14 H573 H572 H571 CONECT N3 3 C55 C59 C58 CONECT C59 4 N3 H593 H592 H591 CONECT C58 4 N3 H583 H582 H581 CONECT O3 2 C54 C7 CONECT C7 4 O3 C6 C8 H7 CONECT C6 4 C7 C5 H62 H61 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C23 CONECT C8 4 C7 C35 C9 H8 CONECT C35 4 C8 H353 H352 H351 CONECT C9 4 C8 O4 C10 H9 CONECT O4 2 C9 HO4 CONECT C10 4 C9 C36 C11 H10 CONECT C36 4 C10 H363 H362 H361 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 O5 C14 H13 CONECT O5 2 C13 C53 CONECT C53 4 O5 H533 H532 H531 CONECT C14 3 C13 C37 C15 CONECT C37 4 C14 H373 H372 H371 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C38 C18 H17 CONECT C38 4 C17 H383 H382 H381 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 O6 C20 H19 CONECT O6 2 C19 C52 CONECT C52 4 O6 H523 H522 H521 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 O2 C22 C24 H23 CONECT C24 4 C23 C39 C25 H24 CONECT C39 4 C24 H393 H392 H391 CONECT C25 4 C24 O7 C26 H25 CONECT O7 2 C25 HO7 CONECT C26 4 C25 C40 C27 H26 CONECT C40 4 C26 H403 H402 H401 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 O8 C30 H29 CONECT O8 2 C29 C47 CONECT C47 3 O8 C48 O12 CONECT C48 4 C47 C49 N2 H48 CONECT C49 4 C48 H493 H492 H491 CONECT N2 3 C48 C51 C50 CONECT C51 4 N2 H513 H512 H511 CONECT C50 4 N2 H503 H502 H501 CONECT O12 1 C47 CONECT C30 4 C29 C41 C31 H30 CONECT C41 4 C30 H413 H412 H411 CONECT C31 4 C30 O9 C32 H31 CONECT O9 2 C31 C45 CONECT C45 3 O9 O11 C46 CONECT O11 1 C45 CONECT C46 4 C45 H46 H462 H461 CONECT C32 4 C31 C42 C33 H32 CONECT C42 4 C32 H423 H422 H421 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 N1 H34 CONECT N1 3 C34 C44 C43 CONECT C44 4 N1 H443 H442 H441 CONECT C43 3 N1 O10 H43 CONECT O10 1 C43 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H573 1 C57 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H593 1 C59 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H583 1 C58 CONECT H582 1 C58 CONECT H581 1 C58 CONECT H7 1 C7 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H353 1 C35 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H10 1 C10 CONECT H363 1 C36 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H533 1 C53 CONECT H532 1 C53 CONECT H531 1 C53 CONECT H373 1 C37 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H383 1 C38 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H523 1 C52 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H393 1 C39 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H25 1 C25 CONECT HO7 1 O7 CONECT H26 1 C26 CONECT H403 1 C40 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H48 1 C48 CONECT H493 1 C49 CONECT H492 1 C49 CONECT H491 1 C49 CONECT H513 1 C51 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H503 1 C50 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H30 1 C30 CONECT H413 1 C41 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H31 1 C31 CONECT H46 1 C46 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H32 1 C32 CONECT H423 1 C42 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H43 1 C43 END HET AP8 177 HETSYN AP8 APLYRONINE A HETNAM AP8 (8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,8R, HETNAM 2 AP8 9S,10E)-8-(ACETYLOXY)-6-[(N,N-DIMETHYLALANYL)OXY]-11-[F HETNAM 3 AP8 ORMYL(METHYL)AMINO]-2-HYDROXY-1,3,7,9-TETRAMETHYLUNDEC- HETNAM 4 AP8 10-ENYL}-10-HYDROXY-14,20-DIMETHOXY-9,11,15,18-TETRAMET HETNAM 5 AP8 HYL-2-OXOOXACYCLOTETRACOSA-3,5,15,21-TETRAEN-8-YL N,N,O HETNAM 6 AP8 -TRIMETHYLSERINATE FORMUL AP8 C59 H101 N3 O14 RESIDUE AP9 54 CONECT O1 2 C15 HO1 CONECT C15 4 O1 C12 H151 H152 CONECT C12 4 C15 C13 N2 H12 CONECT C13 4 C12 C14 C16 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C16 4 C13 H161 H162 H163 CONECT N2 3 C12 C2 HN2 CONECT C2 3 N2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C9 CONECT C9 4 N9 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT C6 3 C5 N1 N6 CONECT N1 2 C2 C6 CONECT N6 3 C6 C1A HN6 CONECT C1A 3 N6 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A N10 C4A CONECT N10 3 C3A H11 H12A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A CL1 C6A CONECT CL1 1 C5A CONECT C6A 3 C1A C5A H6A CONECT HO1 1 O1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN6 1 N6 CONECT H2A 1 C2A CONECT H11 1 N10 CONECT H12A 1 N10 CONECT H4A 1 C4A CONECT H6A 1 C6A END HET AP9 54 HETSYN AP9 AMINOPURVALANOL HETNAM AP9 (2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL- HETNAM 2 AP9 9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL FORMUL AP9 C19 H26 Cl1 N7 O1 RESIDUE APA 27 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 4 C1 O2 C3 H11 CONECT O2 2 C2 H12 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C4' N1 N2 CONECT N1 3 C HN11 HN12 CONECT N2 2 C HN2 CONECT HXT 1 OXT CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H11 1 C2 CONECT H12 1 O2 END HET APA 27 HETNAM APA (2S)-3-(4-carbamimidoylphenyl)-2-hydroxypropanoic acid FORMUL APA C10 H12 N2 O3 RESIDUE APB 18 CONECT B 3 O1 O2 C1 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT C1 3 B C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C3 HN11 HN12 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET APB 18 HETNAM APB M-AMINOPHENYLBORONIC ACID FORMUL APB C6 H8 B1 N1 O2 RESIDUE APC 49 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B C3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A C3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT C3A 4 PB PA H3A1 H3A2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET APC 49 HETSYN APC ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE HETNAM APC DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER FORMUL APC C11 H18 N5 O12 P3 RESIDUE APD 26 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ C5 CONECT CZ 3 CE1 CE2 HZ CONECT C5 4 CE2 H5C1 H5C2 H5C3 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT HXT 1 OXT END HET APD 26 HETNAM APD 3-METHYLPHENYLALANINE FORMUL APD C10 H13 N1 O2 RESIDUE APE 25 CONECT N 3 CA H H2 CONECT CA 4 N CB NHO HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT NHO 3 CA C HN CONECT C 3 NHO O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN 1 NHO CONECT HXT 1 OXT END HET APE 25 HETNAM APE (1-AMINO-2-PHENYL-ETHYL)-CARBAMIC ACID FORMUL APE C9 H12 N2 O2 RESIDUE APF 30 CONECT CN2 4 CN1 HC21 HC22 HC23 CONECT CN1 3 CN2 ON1 N3 CONECT ON1 1 CN1 CONECT N3 3 CN1 C3 HN3 CONECT C3 4 N3 C2 C4 H3 CONECT C2 3 C3 C1 O2 CONECT C1 4 C2 F11 F12 F13 CONECT C4 4 C3 CP1 H41 H42 CONECT O2 1 C2 CONECT F11 1 C1 CONECT F12 1 C1 CONECT F13 1 C1 CONECT CP1 3 C4 CP2 CP6 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT HC21 1 CN2 CONECT HC22 1 CN2 CONECT HC23 1 CN2 CONECT HN3 1 N3 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP6 1 CP6 END HET APF 30 HETNAM APF 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACET HETNAM 2 APF YL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) FORMUL APF C12 H12 F3 N1 O2 RESIDUE APG 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 4 C3 O17 C13 C14 CONECT O17 2 C12 HO17 CONECT C13 3 C12 O14 O15 CONECT C14 4 C12 H141 H142 H143 CONECT O14 1 C13 CONECT O15 2 C13 HO15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO17 1 O17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HO15 1 O15 END HET APG 22 HETNAM APG ATROLACTIC ACID (2-PHENYL-LACTIC ACID) FORMUL APG C9 H10 O3 RESIDUE APH 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CF CONECT CF 3 CZ NG1 NG2 CONECT NG1 2 CF HG1 CONECT NG2 3 CF HG21 HG22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HG1 1 NG1 CONECT HG21 1 NG2 CONECT HG22 1 NG2 CONECT HXT 1 OXT END HET APH 28 HETSYN APH D-BETA(4-AMIDINOPHENYL)-ALANINE HETNAM APH P-AMIDINOPHENYL-3-ALANINE FORMUL APH C10 H13 N3 O2 RESIDUE API 27 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 N6 H6 CONECT C7 3 C6 O3 O4 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C7 CONECT O4 2 C7 HO4 CONECT N2 3 C2 HN21 HN22 CONECT N6 3 C6 HN61 HN62 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET API 27 HETNAM API 2,6-DIAMINOPIMELIC ACID FORMUL API C7 H14 N2 O4 RESIDUE APJ 41 CONECT N1 2 C9 C10 CONECT N2 2 C9 C12 CONECT N3 3 C10 C13 HN3 CONECT N4 3 N5 C13 HN4 CONECT N5 2 N4 C14 CONECT N6 3 C9 C19 HN6 CONECT N7 3 C22 C25 HN7 CONECT N8 2 C21 C25 CONECT C9 3 N1 N2 N6 CONECT C10 3 N1 N3 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 N2 C11 H12 CONECT C13 3 N3 N4 C15 CONECT C14 3 N5 C15 C16 CONECT C15 3 C13 C14 H15 CONECT C16 4 C14 C17 C18 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C16 C17 H18 H18A CONECT C19 3 N6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 N8 C20 C22 CONECT C22 3 N7 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 3 N7 N8 H25 CONECT HN3 1 N3 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN4 1 N4 CONECT HN7 1 N7 END HET APJ 41 HETNAM APJ N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazo HETNAM 2 APJ l-5-yl)pyrimidine-2,4-diamine FORMUL APJ C17 H16 N8 RESIDUE APK 57 CONECT O 1 C CONECT C 3 O CA HC CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE P HZ CONECT P 4 NZ O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HC 1 C CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET APK 57 HETNAM APK 5'-O-[(S)-{[(5S)-5-AMINO-6-OXOHEXYL]AMINO}(HYDROXY)PHOS HETNAM 2 APK PHORYL]ADENOSINE FORMUL APK C16 H26 N7 O7 P1 RESIDUE APL 33 CONECT CN2 4 CN1 HC21 HC22 HC23 CONECT CN1 3 CN2 ON1 N3 CONECT ON1 1 CN1 CONECT N3 3 CN1 C3 HN3 CONECT C3 4 N3 C2 C4 H3 CONECT C2 4 C3 C1 OY OX CONECT C1 4 C2 F11 F12 F13 CONECT C4 4 C3 CP1 H41 H42 CONECT OY 2 C2 HY CONECT OX 2 C2 HX CONECT F11 1 C1 CONECT F12 1 C1 CONECT F13 1 C1 CONECT CP1 3 C4 CP2 CP6 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT HC21 1 CN2 CONECT HC22 1 CN2 CONECT HC23 1 CN2 CONECT HN3 1 N3 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HY 1 OY CONECT HX 1 OX CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP6 1 CP6 END HET APL 33 HETNAM APL N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETA HETNAM 2 APL MIDE FORMUL APL C12 H14 F3 N1 O3 RESIDUE APM 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ CF CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CF 3 CE1 NG1 NG2 CONECT NG1 2 CF HG1 CONECT NG2 3 CF HG21 HG22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HG1 1 NG1 CONECT HG21 1 NG2 CONECT HG22 1 NG2 CONECT HXT 1 OXT END HET APM 28 HETNAM APM M-AMIDINOPHENYL-3-ALANINE FORMUL APM C10 H13 N3 O2 RESIDUE APN 37 CONECT C8' 4 C7' N9 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT N9 3 C8' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET APN 37 HETNAM APN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE FORMUL APN C11 H16 N7 O3 1+ RESIDUE APO 18 CONECT C1 4 N2 C3 C6 HC1 CONECT N2 3 C1 HN21 HN22 CONECT C3 3 C1 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT C6 4 C1 P7 HC61 HC62 CONECT P7 4 C6 O8 O9 O10 CONECT O8 2 P7 HO8 CONECT O9 2 P7 HO9 CONECT O10 1 P7 CONECT HC1 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO5 1 O5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET APO 18 HETNAM APO D-2-AMINO-3-PHOSPHONO-PROPIONIC ACID FORMUL APO C3 H8 N1 O5 P1 RESIDUE APP 25 CONECT N1 3 C C2 C6 CONECT C 3 N1 O CM CONECT O 1 C CONECT CM 4 C HM1 HM2 HM3 CONECT C2 4 N1 C' C3 H2 CONECT C' 3 C2 O1 O2 CONECT O1 1 C' CONECT O2 2 C' HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET APP 25 HETNAM APP 1-ACETYL-2-CARBOXYPIPERIDINE FORMUL APP C8 H13 N1 O3 RESIDUE APQ 34 CONECT C10 4 C11 S1 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT S1 2 C10 C9 CONECT C9 4 S1 C2 H91 H92 CONECT C2 3 C9 C3 C1 CONECT C3 3 C2 N3 C4 CONECT N3 2 C3 C8 CONECT C8 3 N3 N1 N2 CONECT N1 3 C8 C7 HN11 CONECT C7 3 N1 O1 C4 CONECT O1 1 C7 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 N4 C1 CONECT N4 3 C6 HN41 HN42 CONECT C1 3 C2 C6 H11 CONECT N2 3 C8 HN21 HN22 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN11 1 N1 CONECT H51 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H11 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET APQ 34 HETNAM APQ 2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE FORMUL APQ C12 H16 N4 O1 S1 RESIDUE APR 59 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H61 H62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H'1 CONECT C2' 4 C1' O2' C3' H'2 CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H'3 CONECT O3' 2 C3' HO'3 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H'4 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O5D CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O5D 2 PB C5D CONECT C5D 4 O5D C4D H5R1 H5R2 CONECT O4D 2 C1D C4D CONECT O1D 2 C1D HOR1 CONECT C1D 4 O4D O1D C2D HR'1 CONECT O2D 2 C2D HOR2 CONECT C2D 4 C1D O2D C3D HR'2 CONECT O3D 2 C3D HOR3 CONECT C3D 4 C2D O3D C4D HR'3 CONECT C4D 4 C5D O4D C3D HR'4 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H'1 1 C1' CONECT H'2 1 C2' CONECT HO'2 1 O2' CONECT H'3 1 C3' CONECT HO'3 1 O3' CONECT H'4 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H5R1 1 C5D CONECT H5R2 1 C5D CONECT HOR1 1 O1D CONECT HR'1 1 C1D CONECT HOR2 1 O2D CONECT HR'2 1 C2D CONECT HOR3 1 O3D CONECT HR'3 1 C3D CONECT HR'4 1 C4D END HET APR 59 HETNAM APR ADENOSINE-5-DIPHOSPHORIBOSE FORMUL APR C15 H23 N5 O14 P2 RESIDUE APS 25 CONECT C7 4 C8 N4 H72 H71 CONECT C8 4 C7 O1 C9 H8 CONECT O1 2 C8 H1 CONECT C9 4 C8 H93 H92 H91 CONECT C4 3 C3 N4 N1 CONECT C3 3 C4 C2 N3 CONECT C2 3 C3 N2 N5 CONECT N2 2 C2 C1 CONECT C1 3 N2 N1 H1C1 CONECT N5 3 C2 H52 H51 CONECT N4 3 C7 C4 C6 CONECT N3 2 C3 C6 CONECT C6 3 N4 N3 H6 CONECT N1 2 C4 C1 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H8 1 C8 CONECT H1 1 O1 CONECT H93 1 C9 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H1C1 1 C1 CONECT H52 1 N5 CONECT H51 1 N5 CONECT H6 1 C6 END HET APS 25 HETNAM APS 9-HYDROXYPROPYLADENINE, S-ISOMER FORMUL APS C8 H11 N5 O1 RESIDUE APT 36 CONECT C8 4 C13 N4 H82 H81 CONECT N9 2 C9 C14 CONECT C9 3 N9 N3 C12 CONECT N3 3 C9 C10 H3 CONECT C10 3 N3 N2 N1 CONECT N2 3 C10 H21 H22 CONECT N1 2 C10 C11 CONECT C11 3 N1 O6 C12 CONECT O6 2 C11 HO6 CONECT C12 3 C9 C11 N7 CONECT N7 2 C12 C13 CONECT C13 3 C8 N7 C14 CONECT C14 3 N9 C13 H9 CONECT N4 3 C8 C6 HN4 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N4 C1 C5 CONECT C7 3 C3 O2 O3 CONECT O2 2 C7 HO2 CONECT O3 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H3 1 N3 CONECT H21 1 N2 CONECT H22 1 N2 CONECT HO6 1 O6 CONECT H9 1 C14 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2 1 O2 END HET APT 36 HETSYN APT PTERIC ACID HETNAM APT 2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PT HETNAM 2 APT ERIDIN-1-IUM FORMUL APT C14 H13 N6 O3 1+ RESIDUE APU 68 CONECT PA 4 O1A O2A O3B O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 C5B HO5A CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 PA C3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1U 3 C2U C6U C1D CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 3 C2U C4U H3U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT C1D 4 N1U C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D PU CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O5D 2 PA C5D CONECT C5D 4 C4D O5D H51U H52U CONECT PU 4 O3D O1X O2X O3X CONECT O1X 1 PU CONECT O2X 2 PU HO2U CONECT O3X 2 PU HO3U CONECT HOA2 1 O2A CONECT HO5A 1 O5B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H51U 1 C5D CONECT H52U 1 C5D CONECT HO2U 1 O2X CONECT HO3U 1 O3X END HET APU 68 HETNAM APU ADENYLYL-3'-5'-PHOSPHO-URIDINE-3'-MONOPHOSPHATE FORMUL APU C19 H25 N7 O15 P2 RESIDUE APV 43 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 N29 H16 CONECT S17 2 C16 C32 CONECT O18 1 C13 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT N29 3 C13 C16 C30 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 S17 C30 C33 H32 CONECT C33 4 C32 O32 H331 H332 CONECT O42 1 C31 CONECT O32 2 C33 HA CONECT O43 2 C31 H43 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H16 1 C16 CONECT H20 1 O20 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HA 1 O32 CONECT H43 1 O43 END HET APV 43 HETSYN APV ALPHA-HYDROXYMETHYL-BETA-DEMETHYL-ISOPENICILLIN N HETNAM APV 6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO)-3-HYDROXYMETHYL-7- HETNAM 2 APV OXO-4-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACI HETNAM 3 APV D FORMUL APV C13 H19 N3 O7 S1 RESIDUE APW 42 CONECT MG 2 O2A O2B CONECT O2A 2 MG PA CONECT PA 4 O2A O1A O3A O5' CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B N3B CONECT O1B 1 PB CONECT O2B 2 MG PB CONECT N3B 3 PB H3B1 H3B2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT H3B1 1 N3B CONECT H3B2 1 N3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H3 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET APW 42 HETSYN APW MAGNESIUM-5'-ADENYLY-BETA-AMIDO-DIPHOSPHATE HETNAM APW {5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPPAO)PHOSPHORYL]OXY}(H HETNAM 2 APW YDROXY-KAPPAO)PHOSPHORYL]ADENOSINATO(2-)}MAGNESIUM FORMUL APW C10 H14 Mg1 N6 O9 P2 RESIDUE APX 69 CONECT PM 4 O6M O7M O3N O5M CONECT O6M 1 PM CONECT O7M 2 PM HOM7 CONECT O3N 2 PM PA CONECT O5M 2 PM C5M CONECT C5M 4 O5M C4M H5M2 H5M1 CONECT C4M 4 C5M O4M C3M H4M CONECT O4M 2 C4M C1M CONECT C3M 4 C4M O3M C2M H3M CONECT O3M 2 C3M H3O1 CONECT C2M 4 C3M O2M C1M H2M CONECT O2M 2 C2M H2O1 CONECT C1M 4 O4M C2M O1N H1M CONECT O1N 2 C1M H1N CONECT PA 4 O3N O6B O7B O5B CONECT O6B 1 PA CONECT O7B 2 PA HOB7 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B2 H5B1 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B H3O2 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2 CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 4 C4A C2A H3A HN3A CONECT C2A 4 N3A N1A HC2A H2A CONECT N1A 3 C2A C6A H1A CONECT C6A 4 N1A C5A N6A HC6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT N6A 3 C6A H6A2 H6A1 CONECT P2 4 O2B OP1 OP2 OP3 CONECT OP1 1 P2 CONECT OP2 2 P2 HOP2 CONECT OP3 2 P2 HOP3 CONECT HC2A 1 C2A CONECT HOM7 1 O7M CONECT H5M2 1 C5M CONECT H5M1 1 C5M CONECT H4M 1 C4M CONECT H3M 1 C3M CONECT H3O1 1 O3M CONECT H2M 1 C2M CONECT H2O1 1 O2M CONECT H1M 1 C1M CONECT H1N 1 O1N CONECT HOB7 1 O7B CONECT H5B2 1 C5B CONECT H5B1 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H3O2 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H3A 1 N3A CONECT HN3A 1 N3A CONECT H2A 1 C2A CONECT H1A 1 N1A CONECT HC6A 1 C6A CONECT H8A 1 C8A CONECT H6A2 1 N6A CONECT H6A1 1 N6A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET APX 69 HETNAM APX 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE FORMUL APX C15 H29 N5 O17 P3 1+ RESIDUE APY 16 CONECT N 3 CM HN1 HN2 CONECT CM 4 N C2 HM1 HM2 CONECT C2 3 CM C3 N1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C2 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET APY 16 HETNAM APY 2-AMINOMETHYL-PYRIDINE FORMUL APY C6 H8 N2 RESIDUE APZ 20 CONECT N10 3 C5 N7 H10 CONECT C5 3 N10 O11 C2 CONECT O11 1 C5 CONECT C2 3 C5 C6 C1 CONECT C6 3 C2 C12 H6 CONECT C12 3 C6 C9 H12 CONECT C9 3 C12 C4 N13 CONECT C4 3 C9 C1 H4 CONECT C1 3 C2 C4 C3 CONECT C3 3 C1 O8 N7 CONECT O8 1 C3 CONECT N7 3 N10 C3 H7 CONECT N13 3 C9 H131 H132 CONECT H10 1 N10 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H4 1 C4 CONECT H7 1 N7 CONECT H131 1 N13 CONECT H132 1 N13 END HET APZ 20 HETNAM APZ 4-AMINOPHTHALHYDRAZIDE FORMUL APZ C8 H7 N3 O2 RESIDUE AQ2 55 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 C04 H02 CONECT C03 4 C02 H031 H032 H033 CONECT C04 3 C02 C05 N02 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 C10 CONECT C07 3 C06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 N01 H09 CONECT N01 2 C09 C10 CONECT C10 3 C06 N01 N02 CONECT N02 3 C04 C10 HA CONECT C11 3 C07 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 S01 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT S01 4 C14 O01 O02 N1 CONECT O01 1 S01 CONECT O02 1 S01 CONECT N1 3 S01 C17 H1 CONECT C17 4 N1 C18 C1 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 S H191 H192 CONECT S 4 C19 O03 O1 C20 CONECT O03 1 S CONECT O1 1 S CONECT C20 4 S C1 H201 H202 CONECT C1 4 C17 C20 H11C H12C CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H033 1 C03 CONECT H05 1 C05 CONECT HA 1 N02 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H1 1 N1 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET AQ2 55 HETNAM AQ2 N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-met HETNAM 2 AQ2 hylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonam HETNAM 3 AQ2 ide FORMUL AQ2 C21 H25 N3 O4 S2 RESIDUE AQ3 51 CONECT O 2 C2 H1 CONECT C2 3 O C3 C1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C1 H5 CONECT C1 3 C2 C6 N CONECT N 3 C1 CB H6 CONECT O3P 2 P H7 CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P H8 CONECT O4P 2 P C5A CONECT C5A 4 O4P C51 H9 H10 CONECT C51 3 C5A C61 C41 CONECT C61 3 C51 N1 H11 CONECT N1 2 C61 C21 CONECT C41 3 C51 C31 C4A CONECT C31 3 C41 O3 C21 CONECT O3 2 C31 H12 CONECT C21 3 N1 C31 C2A CONECT C2A 4 C21 H13 H14 H15 CONECT C4A 4 C41 N2 H16 H17 CONECT N2 3 C4A CA H18 CONECT CA 4 N2 C CB H20 CONECT C 3 CA O1 OXT CONECT O1 2 C H21 CONECT OXT 1 C CONECT CB 4 N CA H22 H23 CONECT H1 1 O CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 N CONECT H7 1 O3P CONECT H8 1 O2P CONECT H9 1 C5A CONECT H10 1 C5A CONECT H11 1 C61 CONECT H12 1 O3 CONECT H13 1 C2A CONECT H14 1 C2A CONECT H15 1 C2A CONECT H16 1 C4A CONECT H17 1 C4A CONECT H18 1 N2 CONECT H20 1 CA CONECT H21 1 O1 CONECT H22 1 CB CONECT H23 1 CB END HET AQ3 51 HETNAM AQ3 N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin- HETNAM 2 AQ3 4-yl}methyl)-3-[(2-hydroxyphenyl)amino]-D-alanine FORMUL AQ3 C17 H22 N3 O8 P1 RESIDUE AQ4 52 CONECT C1 2 C2 H1 CONECT C2 2 C1 C3 CONECT C3 3 C2 C4 C22 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 N1 C20 CONECT N1 3 C5 C6 H3 CONECT C6 3 N1 C7 N3 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 O1 C13 CONECT O1 2 C9 C10 CONECT C10 4 O1 C11 H5 H6 CONECT C11 4 C10 O2 H7 H8 CONECT O2 2 C11 C12 CONECT C12 4 O2 H9 H10 H11 CONECT C13 3 C9 O3 C17 CONECT O3 2 C13 C14 CONECT C14 4 O3 C15 H12 H13 CONECT C15 4 C14 O4 H14 H15 CONECT O4 2 C15 C16 CONECT C16 4 O4 H16 H17 H18 CONECT C17 3 C13 C18 H19 CONECT C18 3 C7 C17 N2 CONECT N2 2 C18 C19 CONECT C19 3 N2 N3 H20 CONECT N3 2 C6 C19 CONECT C20 3 C5 C21 H21 CONECT C21 3 C20 C22 H22 CONECT C22 3 C3 C21 H23 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 N1 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C19 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C22 END HET AQ4 52 HETSYN AQ4 ERLOTINIB HETNAM AQ4 [6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLP HETNAM 2 AQ4 HENYL)AMINE FORMUL AQ4 C22 H23 N3 O4 RESIDUE AQA 20 CONECT O6A 1 C6 CONECT C6 3 O6A O6B C5 CONECT O6B 2 C6 H6B CONECT C5 3 C6 O5 C4 CONECT O5 2 C5 C1 CONECT C4 3 C5 C3 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HC CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HB CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 HA CONECT H6B 1 O6B CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H2 1 C2 CONECT HB 1 O2 CONECT HA 1 O1 END HET AQA 20 HETNAM AQA 4-DEOXY-BETA-L-THREO-HEX-4-ENOPYRANURONIC ACID FORMUL AQA C6 H8 O6 RESIDUE AQB 86 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAR CONECT C5 3 C4 C6 CAU CONECT C6 3 N1 C5 NBE CONECT CAA 4 NBR HAA HAAA HAAB CONECT CAB 4 NBR HAB HABA HABB CONECT CAC 4 CBT HAC HACA HACB CONECT CAD 4 CBT HAD HADA HADB CONECT CAE 4 CBT HAE HAEA HAEB CONECT NAF 3 CBH HNAF HNAA CONECT OAG 1 CBF CONECT OAH 1 CBG CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CBH HAJ CONECT CAK 3 CAI CBL HAK CONECT CAL 3 CAN CBI HAL CONECT CAM 3 CAO CBI HAM CONECT CAN 3 CAL CBJ HAN CONECT CAO 3 CAM CBJ HAO CONECT CAP 3 CAR CBK HAP CONECT CAR 3 C4 CAP HAR CONECT CAS 3 CBH CBL HAS CONECT CAT 3 CBM CBN HAT CONECT CAU 3 C5 CBK HAU CONECT CAV 4 CAW CAX HAV HAVA CONECT CAW 4 CAV CBF HAW HAWA CONECT CAX 4 CAV NBR HAX HAXA CONECT NBA 2 CBM NBS CONECT NBB 3 CBF CBK HNBB CONECT NBC 3 CBG CBI HNBC CONECT NBD 3 CBG CBN HNBD CONECT NBE 3 C6 CBJ HNBE CONECT CBF 3 OAG CAW NBB CONECT CBG 3 OAH NBC NBD CONECT CBH 3 NAF CAJ CAS CONECT CBI 3 CAL CAM NBC CONECT CBJ 3 CAN CAO NBE CONECT CBK 3 CAP CAU NBB CONECT CBL 3 CAK CAS NBS CONECT CBM 3 CAT NBA CBT CONECT CBN 3 CAT NBD NBS CONECT NBR 3 CAA CAB CAX CONECT NBS 3 NBA CBL CBN CONECT CBT 4 CAC CAD CAE CBM CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HNAF 1 NAF CONECT HNAA 1 NAF CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HNBB 1 NBB CONECT HNBC 1 NBC CONECT HNBE 1 NBE CONECT HNBD 1 NBD END HET AQB 86 HETNAM AQB N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5 HETNAM 2 AQB -yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(di HETNAM 3 AQB methylamino)butanamide FORMUL AQB C34 H40 N10 O2 RESIDUE AQC 28 CONECT C4A 3 C1A C10 C4 CONECT C1A 3 C4A C9 C1 CONECT C9 3 C1A C8A O9 CONECT C8A 3 C9 C5A C8 CONECT C5A 3 C8A C10 C5 CONECT C10 3 C4A C5A O10 CONECT C4 3 C4A C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 C1L CONECT C1 3 C1A C2 H1 CONECT C8 3 C8A C7 H8 CONECT C5 3 C5A C6 H5 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT C1L 3 C2 N2' O1L CONECT N2' 3 C1L HN2' HN2A CONECT O9 1 C9 CONECT O10 1 C10 CONECT O1L 1 C1L CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HN2' 1 N2' CONECT HN2A 1 N2' END HET AQC 28 HETNAM AQC 9,10-dioxo-9,10-dihydroanthracene-2-carboxamide FORMUL AQC C15 H9 N1 O3 RESIDUE AQH 67 CONECT PA 4 O1A O2A O2B O5D CONECT PB 4 O3A O1B O2B O3B CONECT C7' 4 O7' C6' H1 H2 CONECT O7' 2 C7' H3 CONECT C6' 4 C7' O6' C5' H4 CONECT O6' 2 C6' H5 CONECT C5' 4 C6' O5' C4' H6 CONECT O5' 2 C5' C1' CONECT C4' 4 C5' O4' C3' H7 CONECT O4' 2 C4' H8 CONECT C3' 4 C4' O3' C2' H9 CONECT O3' 2 C3' H10 CONECT C2' 4 C3' C1' O H11 CONECT O2' 2 C2D H12 CONECT C1' 4 O5' C2' O3B H13 CONECT C1D 4 C2D O4D N9 H14 CONECT N1 2 C2 C6 CONECT O1A 2 PA H15 CONECT O3A 2 PB H16 CONECT C2 3 N1 N3 H17 CONECT C2D 4 O2' C1D C3D H18 CONECT O2A 1 PA CONECT O1B 1 PB CONECT C3D 4 C2D O3D C4D H19 CONECT N3 2 C2 C4 CONECT O2B 2 PA PB CONECT O3B 2 PB C1' CONECT O3D 2 C3D H20 CONECT C4 3 N3 C5 N9 CONECT C4D 4 C3D O4D C5D H21 CONECT O4D 2 C1D C4D CONECT C5 3 C4 C6 N7 CONECT C5D 4 C4D O5D H22 H23 CONECT O5D 2 PA C5D CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H24 H25 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H26 CONECT N9 3 C1D C4 C8 CONECT O 2 C2' H27 CONECT H1 1 C7' CONECT H2 1 C7' CONECT H3 1 O7' CONECT H4 1 C6' CONECT H5 1 O6' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 O4' CONECT H9 1 C3' CONECT H10 1 O3' CONECT H11 1 C2' CONECT H12 1 O2' CONECT H13 1 C1' CONECT H14 1 C1D CONECT H15 1 O1A CONECT H16 1 O3A CONECT H17 1 C2 CONECT H18 1 C2D CONECT H19 1 C3D CONECT H20 1 O3D CONECT H21 1 C4D CONECT H22 1 C5D CONECT H23 1 C5D CONECT H24 1 N6 CONECT H25 1 N6 CONECT H26 1 C8 CONECT H27 1 O END HET AQH 67 HETNAM AQH [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 AQH etrahydrofuran-2-yl]methyl (2R,3R,4R,5R,6S)-6-[(1R)-1,2 HETNAM 3 AQH -dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2- HETNAM 4 AQH yl dihydrogen diphosphate FORMUL AQH C17 H27 N5 O16 P2 RESIDUE AQM 92 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAQ CONECT C5 3 C4 C6 CAT CONECT C6 3 N1 C5 NBG CONECT CAA 4 NBT HAA HAAA HAAB CONECT CAB 4 CBW HAB HABA HABB CONECT CAC 4 CBW HAC HACA HACB CONECT CAD 4 CBW HAD HADA HADB CONECT NAE 3 CBJ HNAE HNAA CONECT OAF 1 CBH CONECT OAG 1 CBI CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CBJ HAI CONECT CAJ 3 CAH CBN HAJ CONECT CAK 3 CAM CBK HAK CONECT CAL 3 CAN CBK HAL CONECT CAM 3 CAK CBL HAM CONECT CAN 3 CAL CBL HAN CONECT CAO 3 CAQ CBM HAO CONECT CAQ 3 C4 CAO HAQ CONECT CAR 3 CBJ CBN HAR CONECT CAS 3 CBO CBP HAS CONECT CAT 3 C5 CBM HAT CONECT CAU 4 CAV CBH HAU HAUA CONECT CAV 4 CAU NBU HAV HAVA CONECT CAW 4 CAY NBT HAW HAWA CONECT CAX 4 CAZ NBT HAX HAXA CONECT CAY 4 CAW NBU HAY HAYA CONECT CAZ 4 CAX NBU HAZ HAZA CONECT NBC 2 CBO NBV CONECT NBD 3 CBH CBM HNBD CONECT NBE 3 CBI CBK HNBE CONECT NBF 3 CBI CBP HNBF CONECT NBG 3 C6 CBL HNBG CONECT CBH 3 OAF CAU NBD CONECT CBI 3 OAG NBE NBF CONECT CBJ 3 NAE CAI CAR CONECT CBK 3 CAK CAL NBE CONECT CBL 3 CAM CAN NBG CONECT CBM 3 CAO CAT NBD CONECT CBN 3 CAJ CAR NBV CONECT CBO 3 CAS NBC CBW CONECT CBP 3 CAS NBF NBV CONECT NBT 3 CAA CAW CAX CONECT NBU 3 CAV CAY CAZ CONECT NBV 3 NBC CBN CBP CONECT CBW 4 CAB CAC CAD CBO CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HNBD 1 NBD CONECT HNBE 1 NBE CONECT HNBG 1 NBG CONECT HNBF 1 NBF END HET AQM 92 HETNAM AQM N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5 HETNAM 2 AQM -yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4- HETNAM 3 AQM methylpiperazin-1-yl)propanamide FORMUL AQM C36 H43 N11 O2 RESIDUE AQN 28 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 O10 C11 CONECT O10 1 C10 CONECT C11 3 C2 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C1 C13 S15 CONECT S15 4 C14 OS1 OS2 OS3 CONECT OS1 1 S15 CONECT OS2 1 S15 CONECT OS3 2 S15 HOS3 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HOS3 1 OS3 END HET AQN 28 HETNAM AQN 9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid FORMUL AQN C14 H8 O5 S1 RESIDUE AQO 19 CONECT C1 3 C2 C12 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 N5 C11 CONECT N5 2 C4 C6 CONECT C6 3 N5 N7 N8 CONECT N7 3 C6 H71 H72 CONECT N8 3 C6 C9 H8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C4 C9 C12 CONECT C12 3 C1 C11 H12 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H8 1 N8 CONECT H12 1 C12 END HET AQO 19 HETNAM AQO 2-AMINOQUINAZOLIN-4(3H)-ONE FORMUL AQO C8 H7 N3 O1 RESIDUE AQP 52 CONECT N6 3 C6 HN61 HN62 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 CONECT N9 3 C4 C8 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C6 C4 N7 CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O3B CONECT O2B 2 PB H2B CONECT O1B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O1G O3G CONECT O2G 2 PG H2G CONECT O1G 1 PG CONECT O3G 2 PG PD CONECT PD 4 O3G O2D O1D O3D CONECT O2D 2 PD H2D CONECT O1D 2 PD H1D CONECT O3D 1 PD CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' H3 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1A 1 O1A CONECT H2B 1 O2B CONECT H2G 1 O2G CONECT H2D 1 O2D CONECT H1D 1 O1D CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H3 1 O2' END HET AQP 52 HETNAM AQP ADENOSINE-5'-TETRAPHOSPHATE FORMUL AQP C10 H17 N5 O16 P4 RESIDUE AQS 53 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C16 H9 CONECT C16 3 C9 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT S1 4 C3 O1S O2S N1 CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT N1 3 S1 C1A C1B CONECT C1A 4 N1 C2A HA11 HA12 CONECT C2A 4 C1A C3A HA21 HA22 CONECT C3A 4 C2A N3A HA31 HA32 CONECT N3A 4 C3A HNA1 HNA2 HNA3 CONECT C1B 4 N1 C2B HB11 HB12 CONECT C2B 4 C1B C3B HB21 HB22 CONECT C3B 4 C2B N3B HB31 HB32 CONECT N3B 4 C3B HNB1 HNB2 HNB3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HA11 1 C1A CONECT HA12 1 C1A CONECT HA21 1 C2A CONECT HA22 1 C2A CONECT HA31 1 C3A CONECT HA32 1 C3A CONECT HNA1 1 N3A CONECT HNA2 1 N3A CONECT HNA3 1 N3A CONECT HB11 1 C1B CONECT HB12 1 C1B CONECT HB21 1 C2B CONECT HB22 1 C2B CONECT HB31 1 C3B CONECT HB32 1 C3B CONECT HNB1 1 N3B CONECT HNB2 1 N3B CONECT HNB3 1 N3B END HET AQS 53 HETNAM AQS N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINONESULFONAMIDE FORMUL AQS C20 H25 N3 O4 S1 2+ RESIDUE AQU 65 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAP CONECT C5 3 C4 C6 CAQ CONECT C6 3 N1 C5 NAY CONECT CAA 4 CBK HAA HAAA HAAB CONECT CAB 4 CBK HAB HABA HABB CONECT CAC 4 CBK HAC HACA HACB CONECT NAD 3 CBA HNAD HNAA CONECT OAE 1 CAZ CONECT CAF 3 CAG CAP HAF CONECT CAG 3 CAF CAQ HAG CONECT CAH 3 CAJ CAK HAH CONECT CAJ 3 CAH CBA HAJ CONECT CAK 3 CAH CBD HAK CONECT CAL 3 CAN CBB HAL CONECT CAM 3 CAO CBB HAM CONECT CAN 3 CAL CBC HAN CONECT CAO 3 CAM CBC HAO CONECT CAP 3 C4 CAF HAP CONECT CAQ 3 C5 CAG HAQ CONECT CAR 3 CBA CBD HAR CONECT CAS 3 CBE CBF HAS CONECT NAV 2 CBE NBJ CONECT NAW 3 CAZ CBB HNAW CONECT NAX 3 CAZ CBF HNAX CONECT NAY 3 C6 CBC HNAY CONECT CAZ 3 OAE NAW NAX CONECT CBA 3 NAD CAJ CAR CONECT CBB 3 CAL CAM NAW CONECT CBC 3 CAN CAO NAY CONECT CBD 3 CAK CAR NBJ CONECT CBE 3 CAS NAV CBK CONECT CBF 3 CAS NAX NBJ CONECT NBJ 3 NAV CBD CBF CONECT CBK 4 CAA CAB CAC CBE CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HNAX 1 NAX CONECT HNAW 1 NAW CONECT HNAY 1 NAY END HET AQU 65 HETNAM AQU 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4 HETNAM 2 AQU -(quinazolin-4-ylamino)phenyl]urea FORMUL AQU C28 H28 N8 O1 RESIDUE AQZ 80 CONECT C1 4 O2 H11 H12A H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C35 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C33 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 C33 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 C12 C31 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C29 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 N23 CONECT C22 3 C17 C21 H22 CONECT N23 3 C21 C24 C28 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 N23 C27 H281 H282 CONECT C29 3 C13 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C11 C30 C32 CONECT C32 4 C31 H321 H322 H323 CONECT C33 3 C5 C9 C34 CONECT C34 3 C33 C35 H341 CONECT C35 3 C3 C34 O36 CONECT O36 2 C35 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 4 C37 N39 H381 H382 CONECT N39 3 C38 C40 C43 CONECT C40 4 N39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 N39 C42 H431 H432 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H341 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 END HET AQZ 80 HETNAM AQZ N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN- HETNAM 2 AQZ 4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINA HETNAM 3 AQZ MIDE FORMUL AQZ C32 H37 N7 O4 RESIDUE AR 1 END HET AR 1 HETNAM AR ARGON FORMUL AR Ar1 RESIDUE AR0 47 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H1 CONECT C2 4 C1 O1 C7 H24 CONECT O1 2 C2 H25 CONECT C3 4 C1 C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C4 N2 H7 H8 CONECT N2 3 C5 C6 H9 CONECT C6 3 N2 N3 N4 CONECT N3 3 C6 H10 H11 CONECT N4 3 C6 H12 H13 CONECT C7 4 C2 N5 H14 H15 CONECT N5 3 C7 C8 C12 CONECT C8 3 N5 C9 H16 CONECT C9 3 C8 C10 H17 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H18 CONECT C12 3 N5 C11 H19 CONECT C13 4 C10 C H20 H21 CONECT C 3 C13 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 N2 CONECT H10 1 N3 CONECT H11 1 N3 CONECT H12 1 N4 CONECT H13 1 N4 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C13 CONECT HXT 1 OXT CONECT H2 1 N CONECT H24 1 C2 CONECT H25 1 O1 END HET AR0 47 HETNAM AR0 4-amino-1-{[amino(iminio)methyl]amino}-6-[4-(carboxymet HETNAM 2 AR0 hyl)pyridinium-1-yl]-1,2,3,4,6-pentadeoxy-D-erythro-hex HETNAM 3 AR0 itol FORMUL AR0 C14 H25 N5 O3 2+ RESIDUE AR1 63 CONECT CA 3 OA N1 HA CONECT OA 1 CA CONECT N1 3 CA C11 HN1 CONECT C11 3 N1 N21 C51 CONECT N21 2 C11 C31 CONECT C31 3 N21 N41 C1 CONECT N41 3 C31 CN1 C51 CONECT CN1 4 N41 HN11 HN12 HN13 CONECT C51 3 C11 N41 H51 CONECT C1 3 C31 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 C12 HN2 CONECT C12 3 N2 N22 C52 CONECT N22 2 C12 C32 CONECT C32 3 N22 N42 C2 CONECT N42 3 C32 CN2 C52 CONECT CN2 4 N42 HN21 HN22 HN23 CONECT C52 3 C12 N42 H52 CONECT C2 3 C32 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C13 HN3 CONECT C13 3 N3 N23 C53 CONECT N23 2 C13 C33 CONECT C33 3 N23 N43 C3 CONECT N43 3 C33 CN3 C53 CONECT CN3 4 N43 HN31 HN32 HN33 CONECT C53 3 C13 N43 H53 CONECT C3 3 C33 O3 NT CONECT O3 1 C3 CONECT NT 3 C3 C1T HT CONECT C1T 4 NT C2T H1T1 H1T2 CONECT C2T 4 C1T N3T H2T1 H2T2 CONECT N3T 4 C2T CNT CMT HNT CONECT CNT 4 N3T HNT1 HNT2 HNT3 CONECT CMT 4 N3T HMT1 HMT2 HMT3 CONECT HA 1 CA CONECT HN1 1 N1 CONECT HN11 1 CN1 CONECT HN12 1 CN1 CONECT HN13 1 CN1 CONECT H51 1 C51 CONECT HN2 1 N2 CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 CONECT H52 1 C52 CONECT HN3 1 N3 CONECT HN31 1 CN3 CONECT HN32 1 CN3 CONECT HN33 1 CN3 CONECT H53 1 C53 CONECT HT 1 NT CONECT H1T1 1 C1T CONECT H1T2 1 C1T CONECT H2T1 1 C2T CONECT H2T2 1 C2T CONECT HNT 1 N3T CONECT HNT1 1 CNT CONECT HNT2 1 CNT CONECT HNT3 1 CNT CONECT HMT1 1 CMT CONECT HMT2 1 CMT CONECT HMT3 1 CMT END HET AR1 63 HETSYN AR1 TRI-IMIDAZOLE DNA MINOR GROOVE BINDER; AR-1-144 HETNAM AR1 (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARB HETNAM 2 AR1 ONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1 HETNAM 3 AR1 -METHYL-1H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL HETNAM 4 AR1 -AMMONIUM FORMUL AR1 C20 H28 N11 O4 1+ RESIDUE AR2 40 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT N5 2 C5 C61 CONECT S5 2 C5 C62 CONECT C5 3 N5 S5 C CONECT C61 3 N5 C62 C66 CONECT C62 3 S5 C61 C63 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 C1 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT C1 3 C64 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO21 CONECT O 1 C CONECT C 3 CA C5 O CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H66 1 C66 CONECT HO21 1 O2 END HET AR2 40 HETNAM AR2 ARGINYL-BENZOTHIAZOLE-6-CARBOXYLIC ACID FORMUL AR2 C14 H17 N5 O3 S1 RESIDUE AR3 30 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C2' 4 C1' O1 C3' H2' CONECT O1 2 C2' HO1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H2' 1 C2' CONECT HO1 1 O1 CONECT H3' 1 C3' CONECT H1 1 O3' END HET AR3 30 HETSYN AR3 1-BETA-D-ARABINOFURANOSYLCYTOSINE; ARA-C HETNAM AR3 CYTARABINE FORMUL AR3 C9 H13 N3 O5 RESIDUE AR4 36 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD C1' CONECT C 3 CA O OXT CONECT O 1 C CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 OE2 O4' C2' H1' CONECT C2' 4 C1' F2' C3' O2' CONECT F2' 1 C2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3'1 CONECT OXT 2 C HO CONECT O2' 2 C2' HO2' CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3'1 1 O3' CONECT HO2' 1 O2' CONECT HO 1 OXT END HET AR4 36 HETSYN AR4 MODIFIED RIBOSYLATED GLUTAMYL ESTER HETNAM AR4 2-azanyl-5-[3-fluoranyl-5-(hydroxymethyl)-3,4-bis(oxida HETNAM 2 AR4 nyl)oxolan-2-yl]oxy-5-oxidanylidene-pentanoic acid FORMUL AR4 C10 H16 F1 N1 O8 RESIDUE AR6 59 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O5D CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA H1A CONECT O1B 2 PB H1B CONECT C1D 4 O1D C2D O4D H1D CONECT O1D 2 C1D HD1 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 1 PA CONECT O2B 1 PB CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PB C5D CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1D 1 C1D CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4' 1 C4' CONECT H4D 1 C4D CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT HD1 1 O1D END HET AR6 59 HETNAM AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOL HETNAM 2 AR6 AN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROX HETNAM 3 AR6 YOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE FORMUL AR6 C15 H23 N5 O14 P2 RESIDUE AR7 29 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA O OXT HF CONECT O 2 C H1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HN11 HN12 CONECT NH2 3 CZ HN21 HN22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HF 1 C CONECT H1 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HN11 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT HXT 1 OXT CONECT HN12 1 NH1 END HET AR7 29 HETNAM AR7 amino{[(4S)-4-amino-5,5-dihydroxypentyl]amino}methanimi HETNAM 2 AR7 nium FORMUL AR7 C6 H17 N4 O2 1+ RESIDUE AR8 124 CONECT OAA 2 CBZ HAA CONECT CBZ 3 OAA OAG CBH CONECT OAG 1 CBZ CONECT CBH 4 CBZ CBJ HBH1 HBH2 CONECT CBJ 4 CBH CCI HBJ1 HBJ2 CONECT CCI 4 CBJ CCB NBQ HCI CONECT CCB 3 CCI OAI OAC CONECT OAI 1 CCB CONECT OAC 2 CCB HAC CONECT NBQ 3 CCI CCC HBQ CONECT CCC 3 NBQ OAD N CONECT OAD 1 CCC CONECT N 3 CCC CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CAP HB1C HB2C CONECT CAP 4 CB CAQ HAP1 HAP2 CONECT CAQ 4 CAP CBK HAQ1 HAQ2 CONECT CBK 4 CAQ NCJ HBK1 HBK2 CONECT NCJ 3 CBK CAO NBN CONECT CAO 3 NCJ CCD HAO CONECT NBN 2 NCJ NBM CONECT NBM 2 NBN CCD CONECT CCD 3 CAO NBM CBL CONECT CBL 4 CCD OBY HBL1 HBL2 CONECT OBY 2 CBL CBG CONECT CBG 4 OBY CBF HBG1 HBG2 CONECT CBF 4 CBG OBX HBF1 HBF2 CONECT OBX 2 CBF CBE CONECT CBE 4 OBX CBD HBE1 HBE2 CONECT CBD 4 CBE OBW HBD1 HBD2 CONECT OBW 2 CBD CBC CONECT CBC 4 OBW CBB HBC1 HBC2 CONECT CBB 4 CBC OBV HBB1 HBB2 CONECT OBV 2 CBB CBA CONECT CBA 4 OBV CAZ HBA1 HBA2 CONECT CAZ 4 CBA OBU HAZ1 HAZ2 CONECT OBU 2 CAZ CAY CONECT CAY 4 OBU CAX HAY1 HAY2 CONECT CAX 4 CAY OBT HAX1 HAX2 CONECT OBT 2 CAX CAW CONECT CAW 4 OBT CAV HAW1 HAW2 CONECT CAV 4 CAW OBS HAV1 HAV2 CONECT OBS 2 CAV CAU CONECT CAU 4 OBS CAT HAU1 HAU2 CONECT CAT 4 CAU OBR HAT1 HAT2 CONECT OBR 2 CAT CAS CONECT CAS 4 OBR CAR HAS1 HAS2 CONECT CAR 4 CAS NBO HAR1 HAR2 CONECT NBO 3 CAR CCF HBO CONECT CCF 3 NBO CAM CCG CONECT CAM 3 CCF CAL HAM CONECT CAL 3 CAM CCE HAL CONECT CCE 3 CAL NCK CAN CONECT NCK 3 CCE OAJ OAE CONECT OAJ 2 NCK HAJ CONECT OAE 1 NCK CONECT CAN 3 CCE CCG HAN CONECT CCG 3 CCF CAN NCL CONECT NCL 3 CCG OAK OAF CONECT OAK 2 NCL HAK CONECT OAF 1 NCL CONECT HAA 1 OAA CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HCI 1 CCI CONECT HBQ 1 NBQ CONECT HAC 1 OAC CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HAO 1 CAO CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBO 1 NBO CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAJ 1 OAJ CONECT HAK 1 OAK END HET AR8 124 HETNAM AR8 N-{[(1S)-5-{4-[25-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHENYL} HETNAM 2 AR8 AMINO)-2,5,8,11,14,17,20,23-OCTAOXAPENTACOS-1-YL]-1H-1, HETNAM 3 AR8 2,3-TRIAZOL-1-YL}-1-CARBOXYPENTYL]CARBAMOYL}-L-GLUTAMIC HETNAM 4 AR8 ACID FORMUL AR8 C37 H60 N8 O19 2+ RESIDUE AR9 76 CONECT N1 3 C3 C36 HN1 CONECT C3 4 N1 C5 C47 H3 CONECT C5 4 C3 C8 H5 H5A CONECT C8 4 C5 C10 C43 H8 CONECT C10 4 C8 C13 H10 H10A CONECT C13 4 C10 C16 H13 H13A CONECT C16 4 C13 C19 H16 H16A CONECT C19 4 C16 C22 H19 H19A CONECT C22 4 C19 C25 H22 H22A CONECT C25 4 C22 C28 H25 H25A CONECT C28 4 C25 C31 H28 H28A CONECT C31 3 C28 N32 O42 CONECT N32 3 C31 C34 HN32 CONECT C34 4 N32 C36 C38 H34 CONECT C36 3 N1 C34 O37 CONECT O37 1 C36 CONECT C38 4 C34 H38 H38A H38B CONECT O42 1 C31 CONECT C43 4 C8 H43 H43A H43B CONECT C47 4 C3 O49 C51 H47 CONECT O49 2 C47 HO49 CONECT C51 4 C47 C54 H51 H51A CONECT C54 4 C51 C56 C60 H54 CONECT C56 4 C54 H56 H56A H56B CONECT C60 3 C54 O61 N62 CONECT O61 1 C60 CONECT N62 3 C60 C64 HN62 CONECT C64 4 N62 C67 H64 H64A CONECT C67 4 C64 C70 H67 H67A CONECT C70 4 C67 C73 H70 H70A CONECT C73 4 C70 H73 H73A H73B CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN32 1 N32 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H47 1 C47 CONECT HO49 1 O49 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H56B 1 C56 CONECT HN62 1 N62 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H67 1 C67 CONECT H67A 1 C67 CONECT H70 1 C70 CONECT H70A 1 C70 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H73B 1 C73 END HET AR9 76 HETSYN AR9 (2R,4S)-N-Butyl-4-((2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1 HETSYN 2 AR9 ,4diaza-cyclopentadec-5-yl)-4-hydroxy-2-methyl-butyrami HETSYN 3 AR9 de HETNAM AR9 (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1 HETNAM 2 AR9 ,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanam HETNAM 3 AR9 ide FORMUL AR9 C24 H45 N3 O4 RESIDUE ARA 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET ARA 20 HETNAM ARA ALPHA-L-ARABINOSE FORMUL ARA C5 H10 O5 RESIDUE ARB 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET ARB 20 HETNAM ARB BETA-L-ARABINOSE FORMUL ARB C5 H10 O5 RESIDUE ARC 63 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET ARC 63 HETNAM ARC 3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL FORMUL ARC C20 H42 O1 RESIDUE ARD 150 CONECT O1 2 C1 C33 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N1 H61 H62 CONECT N1 3 C2 C6 C7 CONECT C7 3 N1 O3 C8 CONECT O3 1 C7 CONECT C8 3 C7 O4 C9 CONECT O4 1 C8 CONECT C9 4 C8 C10 O5 O6 CONECT C10 4 C9 C11 C42 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 O5 C14 H13 CONECT O5 2 C9 C13 CONECT O6 2 C9 HO6 CONECT C42 4 C10 H421 H422 H423 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C49 C16 H15 CONECT C49 3 C15 C54 S1 CONECT C16 3 C15 C43 C17 CONECT C43 4 C16 H431 H432 H433 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 4 C21 C44 C23 H22 CONECT C44 4 C22 H441 H442 H443 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C45 C25 H24 CONECT C45 4 C24 H451 H452 H453 CONECT C25 3 C24 O8 C26 CONECT O8 1 C25 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C26 C50 CONECT C50 4 O9 H501 H502 H503 CONECT C27 4 C26 O10 C28 H27 CONECT O10 2 C27 HO1 CONECT C28 3 C27 C46 C29 CONECT C46 4 C28 H461 H462 H463 CONECT C29 3 C28 C30 H29 CONECT C30 4 C29 C47 C31 H30 CONECT C47 4 C30 H471 H472 H473 CONECT C31 3 C30 O11 C32 CONECT O11 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 O1 C32 C34 H33 CONECT C34 4 C33 C48 C35 H34 CONECT C48 4 C34 H481 H482 H483 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 C41 H36 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 O12 C39 H38 CONECT O12 2 C38 C51 CONECT C51 4 O12 H511 H512 H513 CONECT C39 4 C38 O13 C40 H39 CONECT O13 2 C39 HO' CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C36 C40 H411 H412 CONECT C52 3 C53 C55 S1 CONECT C53 3 C52 C54 H53 CONECT C54 3 C49 C53 H54 CONECT C55 4 C52 H551 H552 H553 CONECT S1 2 C49 C52 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT HO6 1 O6 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H26 1 C26 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H27 1 C27 CONECT HO1 1 O10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H39 1 C39 CONECT HO' 1 O13 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 END HET ARD 150 HETSYN ARD RAPAMYCIN IMMUNOSUPPRESSANT DRUG HETNAM ARD C15-(R)-METHYLTHIENYL RAPAMYCIN FORMUL ARD C55 H81 N1 O12 S1 RESIDUE ARE 108 CONECT C1A 4 C2A O5A O4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A H9 CONECT O3A 2 C3A H8 CONECT O4A 2 C4A H7 CONECT O5A 2 C1A C5A CONECT O6A 2 C6A H6A CONECT C1B 4 C2B O5B O4H H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B H11 CONECT O3B 2 C3B H10 CONECT O4B 2 C1A C4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT C1C 4 C2C O5C O4G H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C N4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C H6C1 H6C2 H6C3 CONECT O2C 2 C2C H4 CONECT O3C 2 C3C H5 CONECT O5C 2 C1C C5C CONECT N4C 3 C4C C1H H6 CONECT C1H 4 N4C C2H C6H H1H CONECT C2H 4 C1H C3H O2H H2H CONECT C3H 4 C2H C4H O3H H3H CONECT C4H 4 C3H C5H O4H H4H CONECT C5H 3 C4H C6H C7H CONECT C6H 3 C1H C5H H6H CONECT C7H 4 C5H O7H H7H1 H7H2 CONECT O2H 2 C2H H13 CONECT O3H 2 C3H H12 CONECT O4H 2 C1B C4H CONECT O7H 2 C7H H7H CONECT C1G 4 C2G O1G O5G H1G CONECT C2G 4 C1G C3G O2G H2G CONECT C3G 4 C2G C4G O3G H3G CONECT C4G 4 C3G C5G O4G H4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G O6G H6G1 H6G2 CONECT O1G 2 C1G H3 CONECT O2G 2 C2G H2 CONECT O3G 2 C3G H1 CONECT O4G 2 C1C C4G CONECT O5G 2 C1G C5G CONECT O6G 2 C6G H6G CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H9 1 O2A CONECT H8 1 O3A CONECT H7 1 O4A CONECT H6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H11 1 O2B CONECT H10 1 O3B CONECT H6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6C3 1 C6C CONECT H4 1 O2C CONECT H5 1 O3C CONECT H6 1 N4C CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT H4H 1 C4H CONECT H6H 1 C6H CONECT H7H1 1 C7H CONECT H7H2 1 C7H CONECT H13 1 O2H CONECT H12 1 O3H CONECT H7H 1 O7H CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT H3G 1 C3G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H3 1 O1G CONECT H2 1 O2G CONECT H1 1 O3G CONECT H6G 1 O6G END HET ARE 108 HETSYN ARE 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL HETSYN 2 ARE )OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL HETSYN 3 ARE ]AMINO}HEXOPYRANOSYL)HEXOPYRANOSE HETNAM ARE ACARBOSE DERIVED PENTASACCHARIDE FORMUL ARE C31 H53 N1 O23 RESIDUE ARF 6 CONECT N 3 C HN1 HN2 CONECT C 3 N O H CONECT O 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT H 1 C END HET ARF 6 HETNAM ARF FORMAMIDE FORMUL ARF C1 H3 N1 O1 RESIDUE ARG 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET ARG 27 HETNAM ARG ARGININE FORMUL ARG C6 H15 N4 O2 1+ RESIDUE ARH 42 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 O10 CONECT C6 3 C1 C5 N12 CONECT N7 3 C3 C8 C25 CONECT C8 3 N7 C9 C32 CONECT C9 3 C4 C8 C33 CONECT O10 1 C5 CONECT O11 1 C2 CONECT N12 3 C6 C13 C14 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 N12 C13 C17 HC41 CONECT C17 4 C14 H171 H172 H173 CONECT C25 4 N7 H251 H252 H253 CONECT C32 3 C8 C38 C42 CONECT C33 4 C9 O34 H331 H332 CONECT O34 2 C33 HO43 CONECT C38 3 C32 C39 HC83 CONECT C39 3 C38 C40 HC93 CONECT C40 3 C39 C41 HC04 CONECT C41 3 C40 C42 HC14 CONECT C42 3 C32 C41 HC24 CONECT HC1 1 C1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HC41 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HO43 1 O34 CONECT HC83 1 C38 CONECT HC93 1 C39 CONECT HC04 1 C40 CONECT HC14 1 C41 CONECT HC24 1 C42 END HET ARH 42 HETSYN ARH ARH019 HETNAM ARH 3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2- HETNAM 2 ARH PHENYL-1H-INDOLE-4,7-DIONE FORMUL ARH C19 H18 N2 O3 RESIDUE ARI 26 CONECT OGL 2 C1 HOG CONECT C1 4 OGL C2 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CO4 CONECT CME 4 CO4 H41 H42 H43 CONECT CO4 3 O4 CME OC4 CONECT OC4 1 CO4 CONECT C5 4 C4 O1 C6 H5 CONECT O1 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HOG 1 OGL CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H41 1 CME CONECT H42 1 CME CONECT H43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET ARI 26 HETNAM ARI [O4]-ACETOXY-2,3-DIDEOXYFUCOSE FORMUL ARI C8 H14 O4 RESIDUE ARJ 32 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C3D C1' H2' CONECT C3D 3 C2' O3D C4' CONECT O3D 1 C3D CONECT C4' 4 C3D C6' C5' H4' CONECT C6' 4 C4' O6' H6' H6A' CONECT O6' 2 C6' HO6' CONECT C5' 4 C4' C1' H5' H5A' CONECT C1' 4 C2' C5' N9 H1' CONECT N9 3 C4 C1' C8 CONECT C8 3 N9 N7 H8 CONECT N7 2 C5 C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT N6 3 C6 HN6 HN6A CONECT H2 1 C2 CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H6A' 1 C6' CONECT HO6' 1 O6' CONECT H5' 1 C5' CONECT H5A' 1 C5' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET ARJ 32 HETSYN ARJ 3'-keto-aristeromycin HETNAM ARJ (2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-2-hydroxy-5-(hydro HETNAM 2 ARJ xymethyl)cyclopentanone FORMUL ARJ C11 H13 N5 O3 RESIDUE ARK 82 CONECT OAA 2 CBH HAA CONECT CBH 3 OAA OAG CAV CONECT OAG 1 CBH CONECT CAV 4 CBH CAX HAV1 HAV2 CONECT CAX 4 CAV CBQ HAX1 HAX2 CONECT CBQ 4 CAX CBJ NBE HBQ CONECT CBJ 3 CBQ OAI OAC CONECT OAI 2 CBJ HAI CONECT OAC 1 CBJ CONECT NBE 3 CBQ CBK HBE CONECT CBK 3 NBE OAD N CONECT OAD 1 CBK CONECT N 3 CBK CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HB CONECT O 1 C CONECT CB 4 CA CAP HB1C HB2C CONECT CAP 4 CB CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAY HAQ1 HAQ2 CONECT CAY 4 CAQ NBR HAY1 HAY2 CONECT NBR 3 CAY CAO NBB CONECT CAO 3 NBR CBL HAO CONECT NBB 2 NBR NBA CONECT NBA 2 NBB CBL CONECT CBL 3 CAO NBA CAZ CONECT CAZ 4 CBL OBG HAZ1 HAZ2 CONECT OBG 2 CAZ CAU CONECT CAU 4 OBG CAT HAU1 HAU2 CONECT CAT 4 CAU OBF HAT1 HAT2 CONECT OBF 2 CAT CAS CONECT CAS 4 OBF CAR HAS1 HAS2 CONECT CAR 4 CAS NBC HAR1 HAR2 CONECT NBC 3 CAR CBN HBC CONECT CBN 3 NBC CAM CBO CONECT CAM 3 CBN CAL HAM CONECT CAL 3 CAM CBM HAL CONECT CBM 3 CAL NBS CAN CONECT NBS 3 CBM OAJ OAE CONECT OAJ 2 NBS HAJ CONECT OAE 1 NBS CONECT CAN 3 CBM CBO HAN CONECT CBO 3 CBN CAN NBT CONECT NBT 3 CBO OAK OAF CONECT OAK 2 NBT HAK CONECT OAF 1 NBT CONECT HAA 1 OAA CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBQ 1 CBQ CONECT HBE 1 NBE CONECT HAI 1 OAI CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB 1 OXT CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAO 1 CAO CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBC 1 NBC CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAJ 1 OAJ CONECT HAK 1 OAK END HET ARK 82 HETNAM ARK N-({(1S)-5-[4-({2-[2-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHEN HETNAM 2 ARK YL}AMINO)ETHOXY]ETHOXY}METHYL)-1H-1,2,3-TRIAZOL-1-YL]-1 HETNAM 3 ARK -CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID FORMUL ARK C25 H36 N8 O13 2+ RESIDUE ARL 57 CONECT C16 4 C9 H161 H162 H163 CONECT C9 3 C16 C13 C14 CONECT C13 3 C9 C8 H13 CONECT C8 3 C13 C44 H8 CONECT C44 3 C8 C42 H44 CONECT C42 3 C44 C7 C3 CONECT C7 4 C42 H71 H72 H73 CONECT C3 3 C42 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C23 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C10 CONECT C2 3 C3 C1 H2 CONECT C10 4 C1 C11 C15 C19 CONECT C11 4 C10 H111 H112 H113 CONECT C15 4 C10 H151 H152 H153 CONECT C19 4 C10 H191 H192 H193 CONECT C23 4 C5 C24 C28 C32 CONECT C24 4 C23 H241 H242 H243 CONECT C28 4 C23 H281 H282 H283 CONECT C32 4 C23 H321 H322 H323 CONECT C14 3 C9 C12 H14 CONECT C12 3 C14 O2 O3 CONECT O2 2 C12 HO2 CONECT O3 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H44 1 C44 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H14 1 C14 CONECT HO2 1 O2 END HET ARL 57 HETNAM ARL 7-(3,5-DITERT-BUTYLPHENYL)-3-METHYLOCTA-2,4,6-TRIENOIC HETNAM 2 ARL ACID FORMUL ARL C23 H32 O2 RESIDUE ARM 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET ARM 28 HETNAM ARM DEOXY-METHYL-ARGININE FORMUL ARM C7 H16 N4 O1 RESIDUE ARN 16 CONECT N 2 C1 HN1 CONECT C1 3 N C2 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 CA H31 H32 CONECT CA 4 C3 C HCA1 HCA2 CONECT C 3 CA O HC1 CONECT O 1 C CONECT HN1 1 N CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HC1 1 C END HET ARN 16 HETNAM ARN 1-IMINO-5-PENTANONE FORMUL ARN C5 H9 N1 O1 RESIDUE ARO 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB OH CD HG CONECT OH 2 CG HH CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HH 1 OH CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET ARO 28 HETNAM ARO C-GAMMA-HYDROXY ARGININE FORMUL ARO C6 H15 N4 O3 1+ RESIDUE ARP 25 CONECT C7 4 C8 N4 H72 H71 CONECT C8 4 C7 O1 C9 H8 CONECT O1 2 C8 H1 CONECT C9 4 C8 H93 H92 H91 CONECT C4 3 C3 N4 N1 CONECT C3 3 C4 C2 N3 CONECT C2 3 C3 N2 N5 CONECT N2 2 C2 C1 CONECT C1 3 N2 N1 H1C1 CONECT N5 3 C2 H52 H51 CONECT N4 3 C7 C4 C6 CONECT N3 2 C3 C6 CONECT C6 3 N4 N3 H6 CONECT N1 2 C4 C1 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H8 1 C8 CONECT H1 1 O1 CONECT H93 1 C9 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H1C1 1 C1 CONECT H52 1 N5 CONECT H51 1 N5 CONECT H6 1 C6 END HET ARP 25 HETNAM ARP 9-HYDROXYPROPYLADENINE, R-ISOMER FORMUL ARP C8 H11 N5 O1 RESIDUE ARQ 75 CONECT C1 4 C2 C3 C4 O4 CONECT C2 4 C1 H21A H22 H23 CONECT C3 4 C1 H31 H32 H33 CONECT C4 4 C1 H41 H42 H43 CONECT O4 2 C1 C30 CONECT C30 3 O4 O3 N1 CONECT O3 1 C30 CONECT N1 3 C30 C5 HN1 CONECT C5 4 N1 C6 C13 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C7 C12 H11 CONECT C12 3 C10 C11 H12 CONECT C13 4 C5 O1 C14 H13 CONECT O1 2 C13 HO1 CONECT C14 4 C13 N2 H141 H142 CONECT N2 4 C14 C22 C15 N3 CONECT C22 4 N2 H221 H222 H223 CONECT C15 4 N2 C16 H151 H152 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C21 H19 CONECT C20 3 C16 C21 H20 CONECT C21 3 C19 C20 H21 CONECT N3 3 N2 C23 HN3 CONECT C23 3 N3 O2 C27 CONECT O2 1 C23 CONECT C27 3 C23 C26 C28 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C29 H24 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO1 1 O1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN3 1 N3 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 END HET ARQ 75 HETNAM ARQ BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL HETNAM 2 ARQ -OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM FORMUL ARQ C30 H38 N3 O4 1+ RESIDUE ARR 45 CONECT S 2 C1 C4 CONECT C1 3 S C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 N3 N1 CONECT N3 2 C5 HN3 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 C10 C7 CONECT C10 3 C6 C11 H10 CONECT C11 3 C10 C9 H11 CONECT C9 3 C11 C8 C12 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 N2 H131 H132 CONECT N2 3 C13 C14 HN2 CONECT C14 4 N2 C15 H141 H142 CONECT C15 3 C14 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 CL CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT CL 1 C19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN2 1 N2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 END HET ARR 45 HETSYN ARR N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2-TH HETSYN 2 ARR IOPHECARBOXAMIDINE HETNAM ARR N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2 HETNAM 2 ARR -CARBOXIMIDAMIDE FORMUL ARR C20 H20 Cl1 N3 S1 RESIDUE ARS 1 END HET ARS 1 HETNAM ARS ARSENIC FORMUL ARS As1 RESIDUE ART 5 CONECT AS 4 O1 O2 O3 O4 CONECT O1 1 AS CONECT O2 1 AS CONECT O3 1 AS CONECT O4 1 AS END HET ART 5 HETNAM ART ARSENATE FORMUL ART As1 O4 3- RESIDUE ARU 61 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 CAB CAD CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PAO CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAB 4 N6 CAA HAB HABA CONECT CAD 4 N6 CAE HAD HADA CONECT CAE 4 CAD HAE HAEA HAEB CONECT OAF 2 PAK HOAF CONECT BRAG 1 CAL CONECT OAH 2 PAM HOAH CONECT OAI 1 PAO CONECT OAJ 1 PAK CONECT PAK 4 OAF OAJ CAL OAV CONECT CAL 4 BRAG PAK PAM BRAW CONECT PAM 4 OAH CAL OAN OAX CONECT OAN 2 PAM PAO CONECT PAO 4 O5' OAI OAN OAY CONECT OAV 2 PAK HOAV CONECT BRAW 1 CAL CONECT OAX 1 PAM CONECT OAY 2 PAO HOAY CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HOAF 1 OAF CONECT HOAH 1 OAH CONECT HOAV 1 OAV CONECT HOAY 1 OAY END HET ARU 61 HETSYN ARU ARL 67156 HETNAM ARU 5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phos HETNAM 2 ARU phoryl]oxy}(hydroxy)phosphoryl]-N,N-diethyladenosine FORMUL ARU C15 H24 Br2 N5 O12 P3 RESIDUE ARV 34 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ C1 HH2 CONECT OXT 2 C HXT CONECT C1 4 NH2 C2 HC11 HC12 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 HC31 HC32 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH2 1 NH2 CONECT HXT 1 OXT CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 END HET ARV 34 HETNAM ARV 5-N-ALLYL-ARGININE FORMUL ARV C9 H19 N4 O2 1+ RESIDUE ARW 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 HA CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H5C1 H5C2 CONECT O1 2 C1 CM CONECT O2 2 C2 H2 CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT CM 4 O1 HMC1 HMC2 HMC3 CONECT H1 1 C1 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H2 1 O2 CONECT HB 1 O3 CONECT HC 1 O4 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET ARW 23 HETNAM ARW METHYL BETA-D-ARABINOPYRANOSIDE FORMUL ARW C6 H12 O5 RESIDUE ARX 97 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT O5' 1 C5' CONECT O3' 2 C3' HO3' CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' C1' CONECT C5' 3 O5' C4' N20 CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 O2' C3' C1' H2' CONECT C4' 4 O4' C5' C3' H4' CONECT C1' 4 N9 O4' C2' H1' CONECT C26 3 O28 C25 N27 CONECT O28 1 C26 CONECT C25 4 C26 C24 H25 H25A CONECT C24 4 C25 C23 H24 H24A CONECT C23 4 C24 C22 H23 H23A CONECT C22 4 C23 C21 H22 H22A CONECT C21 4 C22 N20 H21 H21A CONECT N20 3 C5' C21 HN20 CONECT N27 3 C26 C29 HN27 CONECT C29 4 N27 C37 C30 H29 CONECT C37 4 C29 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 N40 H39 H39A CONECT N40 3 C39 C41 HN40 CONECT C41 3 N40 N43 N42 CONECT N43 3 C41 HN43 HN4A CONECT N42 2 C41 HN42 CONECT C30 3 C29 O35 N31 CONECT O35 1 C30 CONECT N31 3 C30 C32 HN31 CONECT C32 4 N31 C78 C75 H32 CONECT C78 4 C32 C79 H78 H78A CONECT C79 4 C78 C85 H79 H79A CONECT C85 4 C79 N77 H85 H85A CONECT N77 3 C85 C86 HN77 CONECT C86 3 N77 N93 N94 CONECT N93 3 C86 HN93 HN9A CONECT N94 2 C86 HN94 CONECT C75 3 C32 O77 N76 CONECT O77 1 C75 CONECT N76 3 C75 HN76 HN7A CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HO3' 1 O3' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN20 1 N20 CONECT HN27 1 N27 CONECT H29 1 C29 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT HN40 1 N40 CONECT HN43 1 N43 CONECT HN4A 1 N43 CONECT HN42 1 N42 CONECT HN31 1 N31 CONECT H32 1 C32 CONECT H78 1 C78 CONECT H78A 1 C78 CONECT H79 1 C79 CONECT H79A 1 C79 CONECT H85 1 C85 CONECT H85A 1 C85 CONECT HN77 1 N77 CONECT HN93 1 N93 CONECT HN9A 1 N93 CONECT HN94 1 N94 CONECT HN76 1 N76 CONECT HN7A 1 N76 END HET ARX 97 HETSYN ARX ARC-1034 HETNAM ARX (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-c HETNAM 2 ARX arbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbu HETNAM 3 ARX tyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytet HETNAM 4 ARX rahydrofuran-2-carboxamide FORMUL ARX C28 H47 N15 O7 RESIDUE ARZ 40 CONECT NAA 3 SAV HNAA HNAB CONECT OAB 1 CAO CONECT OAC 1 SAV CONECT OAD 1 SAV CONECT CAE 4 CAR CAS HAE HAEA CONECT CAF 4 CAR CAT HAF HAFA CONECT CAG 4 CAS CAT HAG HAGA CONECT CAH 4 CAR CAU HAH HAHA CONECT CAI 4 CAS CAU HAI HAIA CONECT CAJ 4 CAT CAU HAJ HAJA CONECT NAK 2 NAL CAP CONECT NAL 2 NAK CAQ CONECT NAM 3 CAO CAP HNAM CONECT SAN 2 CAP CAQ CONECT CAO 3 OAB NAM CAU CONECT CAP 3 NAK NAM SAN CONECT CAQ 3 NAL SAN SAV CONECT CAR 4 CAE CAF CAH HAR CONECT CAS 4 CAE CAG CAI HAS CONECT CAT 4 CAF CAG CAJ HAT CONECT CAU 4 CAH CAI CAJ CAO CONECT SAV 4 NAA OAC OAD CAQ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAM 1 NAM CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT END HET ARZ 40 HETSYN ARZ 5-(1-adamantylcarboxamido)-1,3,4-thiadiazole-2-sulfonam HETSYN 2 ARZ ide HETNAM ARZ (3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricycl HETNAM 2 ARZ o[3.3.1.1~3,7~]decane-1-carboxamide FORMUL ARZ C13 H18 N4 O3 S2 RESIDUE AS 36 CONECT P 4 OP1 S2P OP3 O5' CONECT OP1 2 P HOP1 CONECT S2P 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET AS 36 HETNAM AS 2-DEOXY-ADENOSINE -5'-THIO-MONOPHOSPHATE FORMUL AS C10 H14 N5 O5 P1 S1 RESIDUE AS0 68 CONECT C1 4 O2 H11 H12A H13 CONECT C3 4 C4 O2 H31A H32 CONECT C4 4 C3 C5 C21 O32 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT O2 2 C1 C3 CONECT C7 4 C6 C8 C21 H7 CONECT C8 4 C7 C9 C18 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C11 C16 C18 CONECT C18 3 C8 C17 C19 CONECT C19 4 C18 C20 C23 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C4 C7 C20 C22 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C19 C24 C31 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 N28 H27 CONECT N28 2 C27 O29 CONECT O29 2 N28 HO29 CONECT C30 3 C26 C31 H30 CONECT C31 3 C23 C30 H31 CONECT O32 2 C4 C33 CONECT C33 4 O32 H331 H332 H333 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET AS0 68 HETNAM AS0 4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOE HETNAM 2 AS0 STRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME FORMUL AS0 C28 H35 N1 O4 RESIDUE AS1 38 CONECT O51 1 C5 CONECT O52 2 C5 HO CONECT C5 3 O51 O52 C4 CONECT C4 4 C5 N4 C3 H4 CONECT N4 3 C4 HN41 HN42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N2 H11 H12 CONECT N2 3 C1 C HN2 CONECT C 3 N2 N3 N1 CONECT N3 2 C HN3 CONECT N1 3 C CA HN1 CONECT CA 4 N1 CG CB HA CONECT CG 3 CA OG2 OG1 CONECT OG2 1 CG CONECT OG1 2 CG HO1 CONECT CB 4 CA CD HB1 HB2 CONECT CD 3 CB OD1 OD2 CONECT OD1 1 CD CONECT OD2 2 CD HO2 CONECT HO 1 O52 CONECT H4 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT HA 1 CA CONECT HO1 1 OG1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO2 1 OD2 END HET AS1 38 HETNAM AS1 ARGININOSUCCINATE FORMUL AS1 C10 H18 N4 O6 RESIDUE AS2 15 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H7 CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD2 HG CONECT OD2 1 CG CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT H7 1 OXT END HET AS2 15 HETSYN AS2 ASPARTATE SEMIALDEHYDE HETNAM AS2 (2R)-2-AMINO-4-OXOBUTANOIC ACID FORMUL AS2 C4 H7 N1 O3 RESIDUE AS3 25 CONECT N8 3 C1 HN81 HN82 CONECT C1 3 N8 N6 C2 CONECT N6 2 C1 C5 CONECT C5 3 N6 C9 C4 CONECT C9 4 C5 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C7 C2 CONECT C7 4 C3 H71 H72 H73 CONECT C2 3 C1 C3 H2 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2 1 C2 END HET AS3 25 HETNAM AS3 4-METHYL-6-PROPYLPYRIDIN-2-AMINE FORMUL AS3 C9 H14 N2 RESIDUE AS4 54 CONECT C1 4 C20 C C2 H1 CONECT C5 4 C C4 H51 H52 CONECT C6 3 C O1 H6 CONECT C7 4 C8 C15 C3 C12 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O2 C11 CONECT C15 4 C7 H151 H152 H153 CONECT C16 4 C17 C20 H161 H162 CONECT C17 4 C16 C18 C H17 CONECT C18 3 C17 C19 O3 CONECT C19 4 C18 O4 H191 H192 CONECT C20 4 C1 C16 H201 H202 CONECT C 4 C1 C5 C6 C17 CONECT C2 4 C1 C3 C14 H2 CONECT C3 4 C7 C2 C4 H3 CONECT C4 4 C5 C3 O H4 CONECT O 2 C4 HO CONECT O1 1 C6 CONECT O2 1 C10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C7 C11 H121 H122 CONECT C13 4 C8 C14 H131 H132 CONECT C14 4 C2 C13 H141 H142 CONECT O3 1 C18 CONECT O4 2 C19 HO4 CONECT H1 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO 1 O CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO4 1 O4 END HET AS4 54 HETSYN AS4 (11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL HETNAM AS4 ALDOSTERONE FORMUL AS4 C21 H28 O5 RESIDUE AS5 56 CONECT O7B 1 C7B CONECT C7B 3 O7B C8B N2B CONECT C8B 4 C7B H8B1 H8B2 H8B3 CONECT N2B 3 C7B C2B H2B CONECT C2B 4 N2B C3B C1B HA CONECT C3B 4 C2B O3B C4B H3B1 CONECT O3B 2 C3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O6B 2 C6B H6B CONECT O5B 2 C5B C1B CONECT C1B 4 C2B O5B O4A H1B CONECT O4A 2 C1B C4A CONECT C4A 4 O4A C3A C5A H4A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HC CONECT C2A 4 C3A N2A C1A H2A CONECT N2A 3 C2A C7A HD CONECT C7A 3 N2A O7A C8A CONECT O7A 1 C7A CONECT C8A 4 C7A H8A1 H8A2 H8A3 CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 C6A H6A CONECT O5A 2 C5A C1A CONECT C1A 4 C2A O5A H1A1 H1A2 CONECT O4B 2 C4B HB CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8B3 1 C8B CONECT H2B 1 N2B CONECT HA 1 C2B CONECT H1B 1 C1B CONECT H3B 1 O3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT HB 1 O4B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B 1 O6B CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT HC 1 O3A CONECT H2A 1 C2A CONECT HD 1 N2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A 1 O6A CONECT H3B1 1 C3B END HET AS5 56 HETNAM AS5 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-alpha-L-gu HETNAM 2 AS5 lopyranosyl]-1,5-anhydro-2-deoxy-D-mannitol FORMUL AS5 C16 H28 N2 O10 RESIDUE AS6 69 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 H31C H32C H33C CONECT N1 3 C2 C4 C19 CONECT C4 3 N1 C5 N5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N2 H6 CONECT N2 2 C6 C7 CONECT C7 3 N2 N3 N5 CONECT N3 3 C7 C8 H3 CONECT C8 3 N3 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N4 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 S1 CONECT C13 3 C8 C12 H13 CONECT S1 4 C12 O1 O2 C14 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C14 4 S1 H141 H142 H143 CONECT N4 3 C10 C15 C18 CONECT C15 4 N4 C16 H151 H152 CONECT C16 4 C15 O3 H161 H162 CONECT O3 2 C16 C17 CONECT C17 4 O3 C18 H171 H172 CONECT C18 4 N4 C17 H181 H182 CONECT N5 2 C4 C7 CONECT C19 3 N1 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 4 C21 O4 H221 H222 CONECT O4 2 C22 H4 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C19 C24 C26 CONECT C26 4 C25 H261 H262 H263 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H4 1 O4 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET AS6 69 HETNAM AS6 {4-METHYL-3-[(1-METHYLETHYL)(2-{[3-(METHYLSULFONYL)-5-M HETNAM 2 AS6 ORPHOLIN-4-YLPHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENYL}M HETNAM 3 AS6 ETHANOL FORMUL AS6 C26 H33 N5 O4 S1 RESIDUE AS7 31 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT C1 4 C2 ND2 H1 H1A CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 2 C5 N9 CONECT N9 1 C8 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 C1 CG HND2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HND2 1 ND2 CONECT HXT 1 OXT END HET AS7 31 HETNAM AS7 N4-(4-cyanobenzyl)-L-asparagine FORMUL AS7 C12 H13 N3 O3 RESIDUE AS8 12 CONECT O1S 1 S CONECT O2S 2 S H2S CONECT O3S 1 S CONECT C1M 4 C1 H1M1 H1M2 H1M3 CONECT C1 3 C1M O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 S CONECT S 4 O1S O2S O3S O1 CONECT H2S 1 O2S CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M END HET AS8 12 HETSYN AS8 SULFO ETHANOATE HETNAM AS8 ACETYLSULFATE FORMUL AS8 C2 H4 O5 S1 RESIDUE AS9 23 CONECT CAA 4 PAM HAA1 HAA2 HAA3 CONECT PAM 4 CAA OAG OAD N CONECT OAG 1 PAM CONECT OAD 2 PAM HOAD CONECT N 3 PAM CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD2 OD1 CONECT OD2 1 CG CONECT OD1 2 CG HD1 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HOAD 1 OAD CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 OD1 END HET AS9 23 HETSYN AS9 N-PHOSPHONOMETHYL-L-ASPARTIC ACID; (2S)-2-(HYDROPEROXY( HETSYN 2 AS9 METHOXY)PHOSPHORYLAMINO)SUCCINIC ACID HETNAM AS9 N-[HYDROXY(METHYL)PHOSPHORYL]-L-ASPARTIC ACID FORMUL AS9 C5 H10 N1 O6 P1 RESIDUE ASA 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O HXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 END HET ASA 15 HETNAM ASA ASPARTIC ALDEHYDE FORMUL ASA C4 H7 N1 O3 RESIDUE ASB 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG C2 CONECT OD2 1 CG CONECT C2 4 OD1 C1 HC21 HC22 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HO1 1 O1 CONECT HXT 1 OXT END HET ASB 22 HETNAM ASB ASPARTIC ACID-4-CARBOXYMETHYL ESTER FORMUL ASB C6 H9 N1 O6 RESIDUE ASC 20 CONECT C1 3 C2 O1 O4 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C1 C4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET ASC 20 HETNAM ASC ASCORBIC ACID FORMUL ASC C6 H8 O6 RESIDUE ASD 47 CONECT C1 4 C10 C2 H11 H12 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O2 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C14 C7 C9 H8 CONECT C9 4 C10 C11 C8 H9 CONECT O1 1 C3 CONECT O2 1 C17 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET ASD 47 HETNAM ASD 4-ANDROSTENE-3-17-DIONE FORMUL ASD C19 H26 O2 RESIDUE ASE 30 CONECT C1 3 C2 C4 O10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 C7 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C3 C5 N9 CONECT C7 3 C3 C8 C11 CONECT C8 3 C7 N9 H8 CONECT N9 3 C6 C8 HN9 CONECT O10 2 C1 HO0 CONECT C11 4 C7 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 HN3 CONECT C14 3 N13 C15 O16 CONECT C15 4 C14 H151 H152 H153 CONECT O16 1 C14 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HO0 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN3 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET ASE 30 HETNAM ASE N-ACETYL SEROTONIN FORMUL ASE C12 H14 N2 O2 RESIDUE ASF 26 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 S5 H5C1 H5C2 CONECT C7 4 C8 S5 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 O3 O4 CONECT O1 1 S5 CONECT O2 1 S5 CONECT O3 2 C9 HO31 CONECT O4 1 C9 CONECT S5 4 C5 C7 O1 O2 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT HO31 1 O3 END HET ASF 26 HETNAM ASF 3-(BUTYLSULPHONYL)-PROPANOIC ACID FORMUL ASF C7 H14 O4 S1 RESIDUE ASG 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6A H6B CONECT C7 3 C8 N O7 CONECT C8 4 C7 H8A H8B H8C CONECT O1 2 C1 HO1 CONECT N 3 C2 C7 HN CONECT O3 2 C3 HO3 CONECT O4 2 C4 S CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT OSA 2 S HOA CONECT OSB 1 S CONECT OSC 1 S CONECT S 4 O4 OSA OSB OSC CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H8C 1 C8 CONECT HO1 1 O1 CONECT HN 1 N CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HOA 1 OSA END HET ASG 34 HETNAM ASG 2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE FORMUL ASG C8 H15 N1 O9 S1 RESIDUE ASH 48 CONECT C10 3 C11 C09 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT C14 3 C09 N13 H14 CONECT C16 3 C05 N15 N17 CONECT C19 3 C18 C20 H19 CONECT C21 3 C20 N22 C28 CONECT C24 4 C23 O25 H24 H24A CONECT CL 1 C02 CONECT C02 3 CL C03 N06 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 C16 N04 N06 CONECT N06 3 C02 C05 C07 CONECT C07 3 N06 C08 H07 CONECT C08 3 C07 C09 N15 CONECT C09 3 C10 C14 C08 CONECT N13 2 C12 C14 CONECT N15 2 C16 C08 CONECT N17 3 C16 C18 HN17 CONECT C18 3 C19 N17 C29 CONECT C20 3 C19 C21 H20 CONECT N22 3 C21 C23 C27 CONECT C23 4 C24 N22 H23 H23A CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H26 H26A CONECT C27 4 N22 C26 H27 H27A CONECT C28 3 C21 C29 H28 CONECT C29 3 C18 C28 H29 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H03 1 C03 CONECT H07 1 C07 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET ASH 48 HETNAM ASH 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimida HETNAM 2 ASH zo[1,2-a]pyrazin-8-amine FORMUL ASH C21 H19 Cl1 N6 O1 RESIDUE ASI 15 CONECT N 3 CA H H2 CONECT CA 4 N C1 C2 HA CONECT C1 3 CA O1 O2 CONECT O1 1 C1 CONECT O2 1 C1 CONECT C2 4 CA C H21 H22 CONECT C 3 C2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H21 1 C2 CONECT H22 1 C2 CONECT HXT 1 OXT END HET ASI 15 HETNAM ASI L-ISO-ASPARTATE FORMUL ASI C4 H6 N1 O4 1- RESIDUE ASJ 17 CONECT C 4 O CA H HA CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT CA 4 C N CB HAA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOD1 1 OD1 END HET ASJ 17 HETNAM ASJ (3S)-3-amino-4-hydroxybutanoic acid FORMUL ASJ C4 H9 N1 O3 RESIDUE ASK 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET ASK 18 HETSYN ASK ASPARTYLMETHANE HETNAM ASK DEHYDROXYMETHYLASPARTIC ACID FORMUL ASK C5 H9 N1 O3 RESIDUE ASL 25 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H6 H7 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG C2 CONECT OD2 1 CG CONECT C3 4 C2 H8 H9 H10 CONECT C2 4 OD1 C3 C1 H11 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H12 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 O2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET ASL 25 HETNAM ASL ASPARTIC ACID-4-CARBOXYETHYL ESTER FORMUL ASL C7 H11 N1 O6 RESIDUE ASM 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE1 CE2 CONECT CE1 3 ND2 CH1 HE1 CONECT CH1 3 CE1 CH2 HH1 CONECT CE2 3 ND2 CH2 HE2 CONECT CH2 3 CH1 CE2 HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE1 CONECT HH1 1 CH1 CONECT HE2 1 CE2 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET ASM 23 HETNAM ASM 2-AMINO-4-OXO-4(1H-PYRROL-1-YL)BUTANOIC ACID FORMUL ASM C8 H10 N2 O3 RESIDUE ASN 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT HXT 1 OXT END HET ASN 17 HETNAM ASN ASPARAGINE FORMUL ASN C4 H8 N2 O3 RESIDUE ASO 23 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET ASO 23 HETNAM ASO 1,5-ANHYDROSORBITOL FORMUL ASO C6 H12 O5 RESIDUE ASP 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET ASP 16 HETNAM ASP ASPARTIC ACID FORMUL ASP C4 H7 N1 O4 RESIDUE ASQ 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG P CONECT OXT 2 C HXT CONECT P 4 OD2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET ASQ 21 HETNAM ASQ PHOSPHOASPARTATE FORMUL ASQ C4 H8 N1 O7 P1 RESIDUE ASR 19 CONECT AS 4 O1 O2 O3 C1 CONECT O1 1 AS CONECT O2 2 AS HO2 CONECT O3 2 AS HO3 CONECT C1 3 AS C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 H71 H72 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 N7 CONECT H72 1 N7 END HET ASR 19 HETNAM ASR 4-AMINOPHENYLARSONIC ACID FORMUL ASR C6 H8 As1 N1 O3 RESIDUE ASS 72 CONECT CAA 4 CAD H1 H2 H3 CONECT CAD 3 CAA CAE H4 CONECT CAE 3 CAD NBE H5 CONECT NBE 3 CAE CAB CAW CONECT CAB 4 NBE H6 H7 H8 CONECT CAW 4 NBE CBA H9 H10 CONECT CBA 3 CAW NBG CAN CONECT NBG 3 CBA CAC CBC CONECT CAC 4 NBG H11 H12 H13 CONECT CAN 3 CBA CBB H14 CONECT CBB 3 CAN CAM CBC CONECT CAM 3 CBB CAZ H15 CONECT CBC 3 NBG CBB CAL CONECT CAL 3 CBC CAK H16 CONECT CAK 3 CAL CAZ H17 CONECT CAZ 3 CAM CAK OOX CONECT OOX 2 CAZ CAP CONECT CAP 4 OOX CAO H18 H19 CONECT CAO 4 CAP H20 H21 C17 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAD CONECT H5 1 CAE CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAW CONECT H10 1 CAW CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAN CONECT H15 1 CAM CONECT H16 1 CAL CONECT H17 1 CAK CONECT H18 1 CAP CONECT H19 1 CAP CONECT H20 1 CAO CONECT H21 1 CAO CONECT C17 4 CAO C18 H22 H23 CONECT C18 4 C17 C19 C23 H24 CONECT C19 4 C18 C20 H25 H26 CONECT C20 4 C19 N1 H27 H28 CONECT N1 3 C20 C22 C24 CONECT C22 4 N1 C23 H30 H31 CONECT C23 4 C18 C22 H32 H33 CONECT C24 4 N1 C25 H34 H35 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H36 CONECT C27 3 C26 C28 H37 CONECT C28 3 C27 C29 H38 CONECT C29 3 C28 C30 H39 CONECT C30 3 C25 C29 H40 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H30 1 C22 CONECT H31 1 C22 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H34 1 C24 CONECT H35 1 C24 CONECT H36 1 C26 CONECT H37 1 C27 CONECT H38 1 C28 CONECT H39 1 C29 CONECT H40 1 C30 END HET ASS 72 HETSYN ASS ASS234, bound form HETNAM ASS (E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperid HETNAM 2 ASS in-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine FORMUL ASS C29 H39 N3 O1 RESIDUE AST 4 CONECT AS 3 O1 O2 O3 CONECT O1 1 AS CONECT O2 1 AS CONECT O3 1 AS END HET AST 4 HETNAM AST ARSENITE FORMUL AST As1 O3 3- RESIDUE ASU 24 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT S4' 2 C4' C1' CONECT O1' 2 C1' HO'1 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 S4' C5' C3' H4' CONECT C1' 4 S4' O1' C2' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO'3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HO'1 1 O1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO'3 1 O3' END HET ASU 24 HETNAM ASU 4'-THIO-2'4'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE FORMUL ASU C5 H11 O6 P1 S1 RESIDUE ASV 44 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 H17 CONECT O18 1 C13 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 3 C30 C33 H321 CONECT C33 3 C32 H331 H332 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 S17 CONECT H20 1 O20 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H43 1 O43 END HET ASV 44 HETNAM ASV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE FORMUL ASV C13 H21 N3 O6 S1 RESIDUE ASW 47 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C11 CONECT N6 3 C5 S7 H5 CONECT S7 4 N6 C8 O9 O10 CONECT C8 4 S7 H6 H7 H8 CONECT O9 1 S7 CONECT O10 1 S7 CONECT C11 3 C5 C12 H9 CONECT C12 3 C11 C13 H10 CONECT C13 3 C3 C12 N14 CONECT N14 3 C13 C15 H11 CONECT C15 3 N14 C16 C28 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H12 CONECT C18 3 C17 C19 H13 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 C21 H15 CONECT C21 3 C16 C20 N22 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 C28 CONECT C24 3 C23 C25 H16 CONECT C25 3 C24 C26 H17 CONECT C26 3 C25 C27 H18 CONECT C27 3 C26 C28 H19 CONECT C28 3 C15 C23 C27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 N6 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 N14 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C27 END HET ASW 47 HETSYN ASW Amsacrine HETNAM ASW N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfona HETNAM 2 ASW mide FORMUL ASW C21 H19 N3 O3 S1 RESIDUE ASX 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB XD1 XD2 CONECT XD1 1 CG CONECT XD2 1 CG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OXT END HET ASX 15 HETNAM ASX ASP/ASN AMBIGUOUS FORMUL ASX C4 H6 N1 O2 X2 RESIDUE ASY 53 CONECT C9 4 C8 C10 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO1 CONECT C10 3 C9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO1 1 O1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET ASY 53 HETNAM ASY (12E)-10-oxooctadec-12-enoic acid FORMUL ASY C18 H32 O3 RESIDUE ASZ 20 CONECT OAC 1 SAI CONECT SAI 4 OAC OAE OAD CAG CONECT OAE 1 SAI CONECT OAD 2 SAI HAD CONECT CAG 4 SAI CAF HAG1 HAG2 CONECT CAF 4 CAG NAH HAF1 HAF2 CONECT NAH 3 CAF CAB CAA CONECT CAB 4 NAH HAB1 HAB2 HAB3 CONECT CAA 4 NAH HAA1 HAA2 HAA3 CONECT HAD 1 OAD CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET ASZ 20 HETNAM ASZ 2-(DIMETHYLAMINO)ETHANESULFONIC ACID FORMUL ASZ C4 H11 N1 O3 S1 RESIDUE AT1 40 CONECT N 3 C1 H2 H3 CONECT C 4 C1 C6 H5 H6 CONECT O 2 C2 H1 CONECT C1 4 N C C2 H4 CONECT C2 3 O C1 O1 CONECT O1 1 C2 CONECT O2 2 N1 C7 CONECT O3 2 C4 C5 CONECT N1 2 O2 C5 CONECT C3 4 C7 C9 C10 C11 CONECT C4 4 O3 P H7 H8 CONECT C5 3 O3 N1 C6 CONECT C6 3 C C5 C7 CONECT C7 3 O2 C3 C6 CONECT C9 4 C3 H11 H12 H13 CONECT C10 4 C3 H14 H15 H16 CONECT C11 4 C3 H17 H18 H19 CONECT P 4 C4 O4 O5 O6 CONECT O4 1 P CONECT O5 2 P H9 CONECT O6 2 P H10 CONECT H2 1 N CONECT H3 1 N CONECT H5 1 C CONECT H6 1 C CONECT H1 1 O CONECT H4 1 C1 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H9 1 O5 CONECT H10 1 O6 END HET AT1 40 HETNAM AT1 (S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOX HETNAM 2 AT1 AZOLYL)PROPIONIC ACID FORMUL AT1 C11 H19 N2 O7 P1 RESIDUE AT2 40 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT C6 3 C7 N5 N8 CONECT C7 3 C2 C6 H7 CONECT C9 4 C10 N8 C14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N5 2 C4 C6 CONECT N8 3 C6 C9 HN8 CONECT N12 3 C11 C13 C15 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT C15 3 N12 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN8 1 N8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET AT2 40 HETNAM AT2 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBO HETNAM 2 AT2 XYLATE FORMUL AT2 C14 H21 N3 O2 RESIDUE AT3 26 CONECT N1 4 C2 C8 C9 C10 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 S24 H3C1 H3C2 CONECT C5 3 O7 C6 S24 CONECT O7 1 C5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C8 4 N1 H8C1 H8C2 H8C3 CONECT C9 4 N1 H9C1 H9C2 H9C3 CONECT C10 4 N1 H103 H101 H102 CONECT S24 2 C3 C5 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H103 1 C10 CONECT H101 1 C10 CONECT H102 1 C10 END HET AT3 26 HETSYN AT3 2-{[(1S)-1-HYDROXYETHYL]THIO}-N,N,N-TRIMETHYLETHANAMINI HETSYN 2 AT3 UM HETNAM AT3 ACETYLTHIOCHOLINE FORMUL AT3 C7 H16 N1 O1 S1 1+ RESIDUE AT4 42 CONECT O5' 2 C5' PA CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' O2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C1' C4 C8 CONECT O2' 2 C2' HO2' CONECT PA 4 O5' O2A O1A O3A CONECT O2A 1 PA CONECT O1A 2 PA HO1A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B S3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT S3B 2 PB HS3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT HO2' 1 O2' CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT HS3B 1 S3B END HET AT4 42 HETSYN AT4 ADENOSINE 5'-O-(2-THIODIPHOSPHATE) HETNAM AT4 5'-O-[(R)-HYDROXY(THIOPHOSPHONOOXY)PHOSPHORYL]ADENOSINE FORMUL AT4 C10 H15 N5 O9 P2 S1 RESIDUE AT5 44 CONECT O5 1 C7 CONECT C7 3 O5 C8 C6 CONECT C8 4 C7 C11 C10 H8 CONECT C11 4 C8 C12 H111 H112 CONECT C12 4 C11 C17 C13 H12 CONECT C17 4 C12 H171 H172 H173 CONECT C13 4 C12 CL12 C14 H13 CONECT CL12 1 C13 CONECT C14 4 C13 CL16 H141 H142 CONECT CL16 1 C14 CONECT C10 4 C8 H101 H102 H103 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 N4 O4 CONECT N4 3 C5 C3 HN4 CONECT C3 3 N4 C2 O3 CONECT C2 3 C3 C1 O2 CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 HO1 CONECT O2 2 C2 CM2 CONECT CM2 4 O2 HM21 HM22 HM23 CONECT O3 2 C3 CM3 CONECT CM3 4 O3 HM31 HM32 HM33 CONECT O4 1 C5 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN4 1 N4 CONECT HO1 1 O1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET AT5 44 HETSYN AT5 ATPENIN A5; AA5 HETNAM AT5 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-H HETNAM 2 AT5 YDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE FORMUL AT5 C15 H21 Cl2 N1 O5 RESIDUE AT6 37 CONECT C2 3 C1 C3 C9 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 N5 N7 CONECT N5 2 C6 C4 CONECT C4 3 N5 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C10 4 C4 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C24 HN12 CONECT C24 3 N12 O25 C26 CONECT O25 1 C24 CONECT C26 3 C24 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 2 C29 N33 CONECT N33 1 C32 CONECT N7 3 C6 HN71 HN72 CONECT C9 4 C2 H91 H92 H93 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN12 1 N12 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AT6 37 HETNAM AT6 N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAM HETNAM 2 AT6 IDE FORMUL AT6 C16 H16 N4 O1 RESIDUE AT7 39 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H61 H62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' N3' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT N3' 2 C2' N4' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT N4' 2 N3' N5' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT N5' 2 N4' HN5' CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HN5' 1 N5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET AT7 39 HETNAM AT7 2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-adenine-5'-monop HETNAM 2 AT7 hosphate FORMUL AT7 C10 H14 N8 O6 P1 1+ RESIDUE ATA 63 CONECT N' 3 CA' HN'1 HN'2 CONECT CA' 4 N' CB' CC' HA' CONECT CB' 4 CA' CG' HB'1 HB'2 CONECT CG' 4 CB' C' HG'1 HG'2 CONECT CC' 3 CA' O1' O2' CONECT O1' 1 CC' CONECT O2' 2 CC' HO'2 CONECT C' 3 CG' O' N CONECT O' 1 C' CONECT N5 2 C6 C4 CONECT C6 3 N5 N1 N11 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 SG CONECT N3 2 C2 C4 CONECT C4 3 N5 N3 N7 CONECT N 3 C' CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O ND CONECT O 1 C CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 C2 CB CONECT N7 3 C4 C8 H7 CONECT N11 3 C6 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C8 4 N7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT ND 3 C CAD HN' CONECT CAD 4 ND CD HA'1 HA'2 CONECT CD 3 CAD OD OT' CONECT OD 1 CD CONECT OT' 2 CD HO' CONECT HN'1 1 N' CONECT HN'2 1 N' CONECT HA' 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HO'2 1 O2' CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H7 1 N7 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN' 1 ND CONECT HA'1 1 CAD CONECT HA'2 1 CAD CONECT HO' 1 OT' END HET ATA 63 HETNAM ATA ATRAZINE GLUTATHIONE CONJUGATE FORMUL ATA C18 H30 N8 O6 S1 RESIDUE ATC 67 CONECT C1 3 O1 C2 C1C CONECT O1 1 C1 CONECT C2 3 C1 C21 C3 CONECT C21 3 C2 O21 N21 CONECT O21 1 C21 CONECT N21 3 C21 HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C41 H4 CONECT N4 3 C4 C42 C43 CONECT C42 4 N4 H421 H422 H423 CONECT C43 4 N4 H431 H432 H433 CONECT C41 4 C4 C5 C1C H41 CONECT C5 4 C41 C51 H51A H52 CONECT C51 4 C5 C6 C1B H51 CONECT C6 4 C51 C61 H61 H62 CONECT C61 3 C6 C7 C1A CONECT C7 3 C61 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N9 CONECT C10 3 C9 O10 C1A CONECT O10 2 C10 H10 CONECT C1A 3 C61 C10 C11 CONECT C11 3 C1A O11 C1B CONECT O11 1 C11 CONECT C1B 3 C51 C11 C12 CONECT C12 3 C1B O12 C1C CONECT O12 2 C12 HO2 CONECT C1C 4 C1 C41 C12 O1C CONECT O1C 2 C1C HOC1 CONECT N9 3 C9 C91 HN9 CONECT C91 3 N9 O91 C92 CONECT O91 1 C91 CONECT C92 4 C91 N92 H921 H922 CONECT N92 3 C92 C93 C94 CONECT C93 4 N92 H931 H932 H933 CONECT C94 4 N92 H941 H942 H943 CONECT HN21 1 N21 CONECT HN22 1 N21 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H41 1 C41 CONECT H51A 1 C5 CONECT H52 1 C5 CONECT H51 1 C51 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 O10 CONECT HO2 1 O12 CONECT HOC1 1 O1C CONECT HN9 1 N9 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H943 1 C94 END HET ATC 67 HETNAM ATC 9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-TETRACYC HETNAM 2 ATC LINE FORMUL ATC C25 H30 N4 O8 RESIDUE ATD 36 CONECT P 4 OP1 OP2 OP3 O3' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 C5' HO'5 CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HO'5 1 O5' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET ATD 36 HETNAM ATD THYMIDINE-3'-PHOSPHATE FORMUL ATD C10 H15 N2 O8 P1 RESIDUE ATE 50 CONECT O1 2 C3 HO1 CONECT C3 4 O1 C2 C4 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 C10 H11 H12 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C10 4 C1 C5 C19 C9 CONECT C19 4 C10 H191 H192 H193 CONECT C9 4 C10 C11 C8 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C8 4 C9 C7 C14 H8 CONECT C7 4 C6 C8 H71 H72 CONECT C14 4 C8 C15 C13 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C13 4 C14 C12 C18 C17 CONECT C12 4 C11 C13 H121 H122 CONECT C18 4 C13 H181 H182 H183 CONECT C17 3 C13 C16 H17 CONECT C16 3 C15 C17 H16 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 END HET ATE 50 HETNAM ATE 16,17-ANDROSTENE-3-OL FORMUL ATE C19 H30 O1 RESIDUE ATF 49 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B C3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C3B 4 PG PB F1B F2B CONECT F1B 1 C3B CONECT F2B 1 C3B CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ATF 49 HETNAM ATF PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER FORMUL ATF C11 H16 F2 N5 O12 P3 RESIDUE ATG 47 CONECT PG 4 O1G O2G S3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT S3G 2 PG HSG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HSG3 1 S3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ATG 47 HETNAM ATG PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER FORMUL ATG C10 H16 N5 O12 P3 S1 RESIDUE ATH 16 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 4 C3 C5 OH H4 CONECT C5 3 C4 O3 O4 CONECT C6 3 C3 O5 O6 CONECT O1 1 C1 CONECT O2 1 C1 CONECT O3 1 C5 CONECT O4 1 C5 CONECT O5 1 C6 CONECT O6 1 C6 CONECT OH 2 C4 HH CONECT H2 1 C2 CONECT H4 1 C4 CONECT HH 1 OH END HET ATH 16 HETNAM ATH 4-HYDROXY-ACONITATE ION FORMUL ATH C6 H3 O7 3- RESIDUE ATI 71 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 C5 H2 CONECT C3 4 C2 O4 C9 H3 CONECT O4 2 C3 HO4 CONECT C5 4 C2 C6 H51 H52 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 3 C3 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C13 C15 H12 CONECT C13 3 C12 O14 N18 CONECT O14 1 C13 CONECT C15 4 C12 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT N18 3 C13 C19 H18 CONECT C19 4 N18 C20 C22 H19 CONECT C20 3 C19 O21 N25 CONECT O21 1 C20 CONECT C22 4 C19 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT N25 3 C20 C26 H25 CONECT C26 4 N25 C27 C29 H26 CONECT C27 3 C26 O28 O33 CONECT O28 1 C27 CONECT C29 4 C26 C30 H291 H292 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H31 CONECT O32 1 C30 CONECT O33 2 C27 H33 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 O31 CONECT H33 1 O33 END HET ATI 71 HETSYN ATI AMASTATIN HETNAM ATI N-(3-AMINO-2-HYDROXY-5-METHYLHEXANOYL)VALYLVALYLASPARTI HETNAM 2 ATI C ACID FORMUL ATI C21 H38 N4 O8 RESIDUE ATJ 13 CONECT P 4 OA1 O1 O2B HP1 CONECT OA1 2 P H1A1 CONECT O1 1 P CONECT O2B 2 P C2B CONECT C2B 4 O2B C1B H2B1 H2B2 CONECT C1B 4 C2B H1B1 H1B2 H1B3 CONECT H1A1 1 OA1 CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT HP1 1 P END HET ATJ 13 HETNAM ATJ ETHYL HYDROGEN PHOSPHONATE FORMUL ATJ C2 H7 O3 P1 RESIDUE ATK 52 CONECT N1 2 C11 C15 CONECT N4 2 C12 C14 CONECT C11 3 N1 C12 H11 CONECT C12 3 N4 C11 N13 CONECT N13 3 C12 C17 N20 CONECT C14 3 N4 C15 N15 CONECT C15 3 N1 C14 H15 CONECT N15 3 C14 C35 C38 CONECT C17 3 N13 C18 C47 CONECT C18 3 C17 C28 C44 CONECT N20 2 N13 C28 CONECT C28 3 C18 N20 H28 CONECT C35 3 N15 C36 H35 CONECT C36 3 C35 C37 C66 CONECT C37 3 C36 C38 H37 CONECT C38 3 N15 C37 H38 CONECT C44 3 C18 C45 H44 CONECT N44 3 C46 C48 HN44 CONECT C45 3 C44 C46 H45 CONECT C46 3 N44 C45 C47 CONECT C47 3 C17 C46 H47 CONECT C48 4 N44 C57 C60 H48 CONECT C57 4 C48 C58 H57 H57A CONECT C58 4 C57 C59 H58 H58A CONECT C59 4 C58 C60 H59 H59A CONECT C60 4 C48 C59 H60 H60A CONECT O61 1 C68 CONECT O63 2 C68 HO63 CONECT C66 4 C36 C68 H66 H66A CONECT C68 3 O61 O63 C66 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H28 1 C28 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H44 1 C44 CONECT HN44 1 N44 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT HO63 1 O63 CONECT H66 1 C66 CONECT H66A 1 C66 END HET ATK 52 HETNAM ATK (1-{6-[6-(cyclopentylamino)-1H-indazol-1-yl]pyrazin-2-y HETNAM 2 ATK l}-1H-pyrrol-3-yl)acetic acid FORMUL ATK C22 H22 N6 O2 RESIDUE ATL 38 CONECT OP1 1 P CONECT P 4 OP1 OP2 O5' OXT CONECT OP2 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' C6' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' C6' CONECT C1' 4 O4' C2' N1 H1' CONECT C6' 4 C4' O2' H9'1 H9'2 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT OXT 2 P HXT CONECT HO2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H9'1 1 C6' CONECT H9'2 1 C6' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HXT 1 OXT END HET ATL 38 HETNAM ATL [(1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYC HETNAM 2 ATL LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL ATL C11 H15 N2 O9 P1 RESIDUE ATM 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 2 C3' N4' CONECT N4' 2 N3' N5' CONECT N5' 1 N4' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H6 1 C6 END HET ATM 37 HETNAM ATM 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE FORMUL ATM C10 H14 N5 O7 P1 RESIDUE ATO 10 CONECT C1 4 C2 H13 H12 H11 CONECT C2 3 C1 C3 O4 CONECT C3 4 C2 CL H32 H31 CONECT O4 1 C2 CONECT CL 1 C3 CONECT H13 1 C1 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H32 1 C3 CONECT H31 1 C3 END HET ATO 10 HETNAM ATO CHLOROACETONE FORMUL ATO C3 H5 Cl1 O1 RESIDUE ATP 47 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ATP 47 HETNAM ATP ADENOSINE-5'-TRIPHOSPHATE FORMUL ATP C10 H16 N5 O13 P3 RESIDUE ATQ 12 CONECT N1 2 C2 C5 CONECT C2 3 N1 S3 N2 CONECT S3 2 C2 C4 CONECT C4 4 S3 C5 H41 H42 CONECT C5 4 N1 C4 H51 H52 CONECT N2 3 C2 HN21 HN22 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET ATQ 12 HETNAM ATQ 2-AMINOTHIAZOLINE FORMUL ATQ C3 H6 N2 S1 RESIDUE ATR 47 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' P2' CONECT P2' 4 O2' O1P O2P O3P CONECT O1P 1 P2' CONECT O2P 2 P2' HOP2 CONECT O3P 2 P2' HOP3 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET ATR 47 HETNAM ATR 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE FORMUL ATR C10 H16 N5 O13 P3 RESIDUE ATS 49 CONECT AS1 4 OG2 OG3 OG1 C3B CONECT OG2 2 AS1 HO2 CONECT OG3 2 AS1 HO3 CONECT OG1 1 AS1 CONECT PA 4 O5' O11 O13 O12 CONECT O5' 2 PA C5' CONECT O11 2 PA HOB CONECT O13 2 PA PB CONECT O12 1 PA CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C2' 4 O2' C3' C1' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT PB 4 O13 OB2 C3B OB1 CONECT OB2 1 PB CONECT C3B 4 AS1 PB H3B1 H3B2 CONECT OB1 2 PB HB1 CONECT HO2 1 OG2 CONECT HO3 1 OG3 CONECT HOB 1 O11 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HB1 1 OB1 END HET ATS 49 HETNAM ATS GAMMA-ARSONO-BETA, GAMMA-METHYLENEADENOSINE-5'-DIPHOSPH HETNAM 2 ATS ATE FORMUL ATS C11 H18 As1 N5 O12 P2 RESIDUE ATT 37 CONECT C1 4 C2 N1 C4 H1 CONECT C2 3 C1 O1 N2 CONECT C3 4 N2 H31 H32 H33 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C11 3 N4 S1 N CONECT C12 3 N3 S1 S2 CONECT N3 2 C12 N4 CONECT N4 2 C11 N3 CONECT S1 2 C11 C12 CONECT S2 2 C12 HS2 CONECT N 3 C11 C HN CONECT C 3 N O N1 CONECT O 1 C CONECT N1 3 C1 C HN1 CONECT O1 1 C2 CONECT N2 3 C2 C3 HN2 CONECT C4 4 C1 C5 H41 H42 CONECT C5 3 C10 C4 C6 CONECT C6 3 C7 C5 H6 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HS2 1 S2 CONECT HN 1 N CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 END HET ATT 37 HETNAM ATT 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METH HETNAM 2 ATT YL-3-PHENYL-PROPIONAMIDE FORMUL ATT C13 H15 N5 O2 S2 RESIDUE ATU 33 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C3 O4 CONECT C3 4 C2 C12 HC31 HC32 CONECT O4 1 C2 CONECT C5 3 C6 C10 C13 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C5 C9 H10 CONECT N11 3 C13 C15 H11 CONECT C12 3 C3 C13 C14 CONECT C13 3 C5 N11 C12 CONECT C14 3 C12 C15 C19 CONECT C15 3 N11 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N20 CONECT C19 3 C14 C18 H19 CONECT N20 3 C18 O21 O22 CONECT O21 1 N20 CONECT O22 1 N20 CONECT HN1 1 N1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 END HET ATU 33 HETSYN ATU ALSTERPAULLONE HETNAM ATU 9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6 HETNAM 2 ATU -ONE FORMUL ATU C16 H11 N3 O3 RESIDUE ATV 30 CONECT OAA 1 CAL CONECT OAB 1 CAM CONECT CAC 3 CAE CAG HAC CONECT CAD 3 CAF CAH HAD CONECT CAE 3 CAC CAN HAE CONECT CAF 3 CAD CAN HAF CONECT CAG 3 CAC CAO HAG CONECT CAH 3 CAD CAP HAH CONECT CAI 4 OAK CAR HAI HAIA CONECT CAJ 4 CAR NAS HAJ HAJA CONECT OAK 2 CAI CAR CONECT CAL 3 OAA CAO NAS CONECT CAM 3 OAB CAP NAS CONECT CAN 3 CAE CAF CAQ CONECT CAO 3 CAG CAL CAQ CONECT CAP 3 CAH CAM CAQ CONECT CAQ 3 CAN CAO CAP CONECT CAR 4 CAI CAJ OAK HAR CONECT NAS 3 CAJ CAL CAM CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAR 1 CAR END HET ATV 30 HETSYN ATV N-(2,3-epoxypropyl)-1,8-naphthalimide HETNAM ATV 2-[(2R)-oxiran-2-ylmethyl]-1H-benzo[de]isoquinoline-1,3 HETNAM 2 ATV (2H)-dione FORMUL ATV C15 H11 N1 O3 RESIDUE ATW 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 N4 N13 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N15 CONECT C6 3 N1 C5 H6 CONECT N13 3 C3 C17 N20 CONECT N15 3 C5 C26 C29 CONECT C17 3 N13 C18 C38 CONECT C18 3 C17 C19 C35 CONECT C19 3 C18 N20 H19 CONECT N20 2 N13 C19 CONECT C26 3 N15 C27 H26 CONECT C27 3 C26 C28 C57 CONECT C28 3 C27 C29 H28 CONECT C29 3 N15 C28 H29 CONECT C35 3 C18 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 N44 CONECT C38 3 C17 C37 H38 CONECT N44 3 C37 C46 HN44 CONECT C46 4 N44 C48 C51 H46 CONECT C48 4 C46 H48 H48A H48B CONECT C51 4 C46 H51 H51A H51B CONECT C57 4 C27 C59 H57 H57A CONECT C59 3 C57 O61 O63 CONECT O61 1 C59 CONECT O63 2 C59 HO63 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT HN44 1 N44 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT HO63 1 O63 END HET ATW 48 HETNAM ATW (1-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-y HETNAM 2 ATW l}-1H-pyrrol-3-yl)acetic acid FORMUL ATW C20 H20 N6 O2 RESIDUE ATX 29 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O C5 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT C5 3 C N4 O1 CONECT N4 2 C5 N3 CONECT N3 2 N4 C2 CONECT C2 3 N3 O1 C6 CONECT O1 2 C5 C2 CONECT C6 4 C2 C7 C8 C9 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET ATX 29 HETSYN ATX 2-ALANYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE HETNAM ATX (2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPA HETNAM 2 ATX N-1-ONE FORMUL ATX C9 H15 N3 O2 RESIDUE ATY 46 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HPA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HPB2 CONECT O3B 2 PB HPB3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' CR CONECT CR 3 O3' OR CHR CONECT OR 1 CR CONECT CHR 4 CR HHR3 HHR2 HHR1 CONECT C2' 4 C3' C1' H2'2 H2'1 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M3 H5M2 H5M1 CONECT C6 3 N1 C5 H6 CONECT HPA2 1 O2A CONECT HPB2 1 O2B CONECT HPB3 1 O3B CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HHR3 1 CHR CONECT HHR2 1 CHR CONECT HHR1 1 CHR CONECT H2'2 1 C2' CONECT H2'1 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M3 1 C5M CONECT H5M2 1 C5M CONECT H5M1 1 C5M CONECT H6 1 C6 END HET ATY 46 HETNAM ATY 3'-O-ACETYLTHYMIDINE-5'-DIPHOSPHATE FORMUL ATY C12 H18 N2 O12 P2 RESIDUE ATZ 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 CL2 N3 CONECT CL2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N7 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N11 CONECT N7 3 C4 C8 HN7 CONECT C8 4 N7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT N11 3 C6 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET ATZ 28 HETSYN ATZ ATRAZINE HETNAM ATZ 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE FORMUL ATZ C8 H14 Cl1 N5 RESIDUE AU 1 END HET AU 1 HETNAM AU GOLD ION FORMUL AU Au1 1+ RESIDUE AU1 43 CONECT O1A 2 PA H1 CONECT PA 4 O1A O2A N3A O5' CONECT O2A 1 PA CONECT N3A 3 PA PB H2 CONECT PB 4 N3A O2B O1B O3B CONECT O2B 1 PB CONECT O1B 2 PB H3 CONECT O3B 2 PB H4 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' C3' O4' H7 CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' O2' C1' H10 CONECT O2' 2 C2' H11 CONECT C1' 4 C2' O4' N9 H12 CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H13 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H14 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H15 H16 CONECT H1 1 O1A CONECT H2 1 N3A CONECT H3 1 O1B CONECT H4 1 O3B CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 O2' CONECT H12 1 C1' CONECT H13 1 C8 CONECT H14 1 C2 CONECT H15 1 N6 CONECT H16 1 N6 END HET AU1 43 HETSYN AU1 Adenosine 5-(alpha,beta-imido)diphosphate HETNAM AU1 5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine FORMUL AU1 C10 H16 N6 O9 P2 RESIDUE AU3 1 END HET AU3 1 HETNAM AU3 GOLD 3+ ION FORMUL AU3 Au1 3+ RESIDUE AU4 43 CONECT C14 4 N15 H141 H142 H143 CONECT N15 3 C14 C15 C12 CONECT C15 4 N15 H151 H152 H153 CONECT C12 3 N15 C7 C11 CONECT C7 3 C12 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C13 CONECT C13 4 C9 N8 C4 H13 CONECT N8 3 C13 HN81 HN82 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 N16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT N16 3 C1 C17 C16 CONECT C17 4 N16 H171 H172 H173 CONECT C16 4 N16 H161 H162 H163 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET AU4 43 HETNAM AU4 4,4'-(AMINOMETHYLENE)BIS(N,N-DIMETHYLANILINE) FORMUL AU4 C17 H23 N3 RESIDUE AUB 62 CONECT C22 3 C21 C23 H1 CONECT C24 3 C25 C23 H2 CONECT C21 3 C22 C20 H3 CONECT C25 3 C24 C20 H4 CONECT C23 3 C22 C24 C28 CONECT C20 3 C21 C25 O19 CONECT C28 3 C23 O29 O30 CONECT C26 3 N18 N11 O27 CONECT C14 4 C15 C13 H5 H6 CONECT C12 4 C17 C13 H7 H8 CONECT C15 4 C14 C16 H9 H10 CONECT C17 4 C12 C16 H11 H12 CONECT C6 4 C1 C5 H13 H14 CONECT C9 4 C1 C3 H15 H16 CONECT C4 4 C5 C3 H17 H18 CONECT C2 4 C1 C7 H19 H20 CONECT C10 4 C5 C7 H21 H22 CONECT C8 4 C3 C7 H23 H24 CONECT C1 4 C6 C9 C2 H25 CONECT C5 4 C6 C4 C10 H26 CONECT C3 4 C9 C4 C8 H27 CONECT C13 4 C14 C12 N18 H28 CONECT C16 4 C15 C17 O19 H29 CONECT C7 4 C2 C10 C8 N11 CONECT N18 3 C26 C13 H30 CONECT N11 3 C26 C7 H31 CONECT O29 1 C28 CONECT O27 1 C26 CONECT O30 2 C28 H32 CONECT O19 2 C20 C16 CONECT H1 1 C22 CONECT H2 1 C24 CONECT H3 1 C21 CONECT H4 1 C25 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C4 CONECT H18 1 C4 CONECT H19 1 C2 CONECT H20 1 C2 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C8 CONECT H24 1 C8 CONECT H25 1 C1 CONECT H26 1 C5 CONECT H27 1 C3 CONECT H28 1 C13 CONECT H29 1 C16 CONECT H30 1 N18 CONECT H31 1 N11 CONECT H32 1 O30 END HET AUB 62 HETNAM AUB 4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl HETNAM 2 AUB carbamoyl]amino}cyclohexyl)oxy]benzoic acid FORMUL AUB C24 H32 N2 O4 RESIDUE AUC 5 CONECT AU 2 C1 C2 CONECT C1 2 AU N1 CONECT N1 1 C1 CONECT C2 2 AU N2 CONECT N2 1 C2 END HET AUC 5 HETNAM AUC GOLD (I) CYANIDE ION FORMUL AUC C2 Au1 N2 RESIDUE AUI 61 CONECT O13 1 C1 CONECT C1 3 O13 C4 C2 CONECT C4 3 C1 C5 C9 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C9 H4 CONECT C9 3 C4 C8 N10 CONECT N10 3 C9 C3 H34 CONECT C3 3 N10 C11 C2 CONECT C11 4 C3 H5 H6 H7 CONECT C2 3 C1 C3 C12 CONECT C12 4 C2 C14 H9 H10 CONECT C14 3 C12 C15 H11 CONECT C15 3 C14 C26 C16 CONECT C26 4 C15 H12 H13 H14 CONECT C16 4 C15 C17 H15 H16 CONECT C17 4 C16 C18 H17 H18 CONECT C18 3 C17 C19 H19 CONECT C19 3 C18 C27 C20 CONECT C27 4 C19 H20 H21 H22 CONECT C20 4 C19 C21 H23 H24 CONECT C21 4 C20 O28 C22 H25 CONECT O28 2 C21 H26 CONECT C22 3 C21 C23 H27 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H28 H29 H30 CONECT C25 4 C23 H31 H32 H33 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C14 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 O28 CONECT H27 1 C22 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C25 CONECT H34 1 N10 END HET AUI 61 HETSYN AUI Dehydroxy-aurachin RE HETNAM AUI 3-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-t HETNAM 2 AUI rien-1-yl]-2-methylquinolin-4(1H)-one FORMUL AUI C25 H33 N1 O2 RESIDUE AUK 61 CONECT O27 1 C7 CONECT C7 3 O27 C8 C2 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C28 N10 CONECT C28 4 C9 H28 H28A H28B CONECT N10 3 C9 O26 C3 CONECT O26 2 N10 HO26 CONECT C3 3 N10 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C7 C3 C1 CONECT C11 4 C8 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C23 C14 CONECT C23 4 C13 H23 H23A H23B CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C24 C18 CONECT C24 4 C17 H24 H24A H24B CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C25 CONECT C22 4 C21 H22 H22A H22B CONECT C25 4 C21 H25 H25A H25B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO26 1 O26 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET AUK 61 HETSYN AUK Aurachin C HETNAM AUK 1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2, HETNAM 2 AUK 6,10-trien-1-yl]quinolin-4(1H)-one FORMUL AUK C25 H33 N1 O2 RESIDUE AUP 48 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 C9 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 P C36 CONECT P 3 C7 C9 C27 CONECT C9 3 C2 P C19 CONECT N14 2 C15 C19 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C9 N14 C18 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 P C26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT N35 2 C36 C40 CONECT C36 3 C7 N35 C37 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 N35 C39 H40 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET AUP 48 HETNAM AUP 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHO HETNAM 2 AUP SPHINDOL-1-YL)PYRIDINE FORMUL AUP C24 H21 N2 P1 RESIDUE AUR 65 CONECT C1 4 C2 H11A H12A H13A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C20 O4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 C21 O3 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 O4 C9 H8 CONECT C20 4 C4 H201 H202 H203 CONECT C21 4 C6 H211 H212 H213 CONECT C24 4 C25 H241 H242 H243 CONECT C25 3 C24 O5 O25 CONECT O3 2 C3 C6 CONECT O4 2 C4 C8 CONECT O5 2 C5 C25 CONECT O7 2 C7 HO7 CONECT O25 1 C25 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O15 CONECT C16 3 C15 C17 C22 CONECT C17 3 C16 C18 O17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O15 O19 CONECT C22 4 C16 H221 H222 H223 CONECT C23 4 O17 H231 H232 H233 CONECT O15 2 C15 C19 CONECT O17 2 C17 C23 CONECT O19 1 C19 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET AUR 65 HETNAM AUR AUROVERTIN B FORMUL AUR C25 H32 O8 RESIDUE AV1 58 CONECT BR1 1 C8A CONECT O3 2 PA PN CONECT PA 4 O3 O1A O2A O5' CONECT PN 4 O3 O1N O2N O5D CONECT C1' 4 C2' O4' N9A H1' CONECT N1A 2 C2A C6A CONECT O1A 2 PA H11A CONECT C1D 4 C2D O4D H1D H1DA CONECT O1N 1 PN CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2A 3 N1A N3A H2A CONECT O2A 1 PA CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT O2N 2 PN H12A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N3A 2 C2A C4A CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4A 3 N3A C5A N9A CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5A 3 C4A C6A N7A CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PN C5D CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT N7A 2 C5A C8A CONECT C8A 3 BR1 N7A N9A CONECT N9A 3 C1' C4A C8A CONECT H1' 1 C1' CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2A 1 C2A CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4' 1 C4' CONECT H4D 1 C4D CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H11A 1 O1A CONECT H12A 1 O2N END HET AV1 58 HETSYN AV1 8-BROMOADENOSINE-5'-O-DIPHOSPHORIBOSE HETNAM AV1 [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-di HETNAM 2 AV1 hydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihy HETNAM 3 AV1 droxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate FORMUL AV1 C15 H22 Br1 N5 O13 P2 RESIDUE AV2 44 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' V CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' V CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT V 4 O3' O2' O1V O2V CONECT O1V 1 V CONECT O2V 2 V HV CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HV 1 O2V END HET AV2 44 HETNAM AV2 ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE FORMUL AV2 C10 H14 N5 O12 P2 V1 RESIDUE AV6 35 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 N13 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 N11 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 N13 C15 H12 CONECT N13 3 C2 C12 HN13 CONECT C15 3 C12 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O22 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C18 HO21 CONECT O22 2 C17 HO22 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT HN11 1 N11 CONECT HN13 1 N13 CONECT H12 1 C12 END HET AV6 35 HETSYN AV6 4-{2,4-DIAZATRICYCLO[7.3.1.0]TRIDECA- 1(12),5,7,9(13),1 HETSYN 2 AV6 0-PENTAEN-3-YL}BENZENE-1,2-DIOL HETNAM AV6 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol FORMUL AV6 C17 H14 N2 O2 RESIDUE AV9 51 CONECT C1 3 C2 C6 O34 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O33 CONECT N7 2 C3 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 O11 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C11 H13 CONECT C15 3 C16 C11 N28 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O25 2 C30 N21 CONECT C11 3 C13 C15 CL4 CONECT N28 3 C15 C35 H28 CONECT O33 2 C6 C49 CONECT O34 2 C1 C53 CONECT C35 3 N28 O36 N37 CONECT O36 1 C35 CONECT N37 2 C35 C38 CONECT C38 3 N37 C43 N21 CONECT C40 4 C30 H401 H402 H403 CONECT C30 3 O25 C40 C43 CONECT C43 3 C38 C30 H43 CONECT N21 3 O25 C38 H21 CONECT CL4 1 C11 CONECT C49 4 O33 H491 H492 H493 CONECT C53 4 O34 H531 H532 H533 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H28 1 N28 CONECT H21 1 N21 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H43 1 C43 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET AV9 51 HETSYN AV9 1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}- HETSYN 2 AV9 3-[(3E)-5-methylisoxazol-3(2H)-ylidene]urea HETNAM AV9 TIVOZANIB FORMUL AV9 C22 H19 Cl1 N4 O5 RESIDUE AVC 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' V CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' V CONECT C1' 4 O4' C2' N9 H1' CONECT V 4 O3' O2' O1V O2V CONECT O1V 1 V CONECT O2V 2 V HV CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HV 1 O2V CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET AVC 39 HETNAM AVC ADENOSINE-5'-MONOPHOSPHATE-2',3'-VANADATE FORMUL AVC C10 H13 N5 O9 P1 V1 RESIDUE AVD 46 CONECT C5 3 C6 C4 F11 CONECT C6 3 C5 C1 H6 CONECT C2 3 N10 C3 C1 CONECT C4 3 C5 C3 H4 CONECT O40 1 C39 CONECT C39 3 O40 O41 C34 CONECT O41 2 C39 HO41 CONECT C34 3 C39 C33 C28 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C28 H30 CONECT C28 3 C34 C30 N21 CONECT N21 3 C28 C22 C16 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 C26 C24 CONECT C26 3 C23 O42 O27 CONECT O42 1 C26 CONECT O27 2 C26 HO27 CONECT C24 3 C23 O25 C17 CONECT O25 1 C24 CONECT C17 3 C24 C18 C16 CONECT C18 3 C17 C13 H18 CONECT C16 3 N21 C17 C15 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 CL29 C13 CONECT CL29 1 C14 CONECT C13 3 C18 C14 N10 CONECT N10 3 C2 C13 HN10 CONECT C3 3 C2 C4 CL12 CONECT CL12 1 C3 CONECT F11 1 C5 CONECT C1 3 C6 C2 F9 CONECT F9 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HO41 1 O41 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H22 1 C22 CONECT HO27 1 O27 CONECT H18 1 C18 CONECT H15 1 C15 CONECT HN10 1 N10 END HET AVD 46 HETNAM AVD 1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorop HETNAM 2 AVD henyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic ac HETNAM 3 AVD id FORMUL AVD C23 H12 Cl2 F2 N2 O5 RESIDUE AVE 37 CONECT C1 3 C2 C6 F11 CONECT C2 3 C1 C3 F34 CONECT C3 3 C2 C4 H3 CONECT C9 3 O28 C4 N12 CONECT C13 3 N12 O27 N14 CONECT C15 3 C16 C20 N14 CONECT C16 3 C15 C17 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C15 C19 O29 CONECT C24 3 C18 O26 O25 CONECT O28 1 C9 CONECT C30 4 O29 F32 F33 F31 CONECT CL10 1 C5 CONECT C5 3 CL10 C6 C4 CONECT C6 3 C1 C5 H6 CONECT F11 1 C1 CONECT F34 1 C2 CONECT C4 3 C3 C9 C5 CONECT N12 3 C9 C13 HN12 CONECT O27 1 C13 CONECT N14 3 C13 C15 HN14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C24 C17 CONECT O26 2 C24 HO26 CONECT O25 1 C24 CONECT O29 2 C20 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT F31 1 C30 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H6 1 C6 CONECT HN12 1 N12 CONECT HN14 1 N14 CONECT H17 1 C17 CONECT HO26 1 O26 END HET AVE 37 HETSYN AVE 4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}am HETSYN 2 AVE ino)-3-(trifluoromethoxy)benzoic acid HETNAM AVE 4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoro HETNAM 2 AVE methoxybenzoic acid FORMUL AVE C16 H8 Cl1 F5 N2 O5 RESIDUE AVF 48 CONECT C1 3 C2 F9 C6 CONECT C2 3 C1 C3 F22 CONECT C3 3 C2 C4 H3 CONECT C7 3 N10 O20 C4 CONECT C11 3 N12 O19 N10 CONECT C13 3 C14 C18 N12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 F23 CONECT C16 3 C15 C17 H16 CONECT C24 4 C27 N21 H24 H24A CONECT C27 4 C24 C28 H27 H27A CONECT C28 4 C27 C29 C26 H28 CONECT C29 3 C28 O31 O30 CONECT O31 1 C29 CONECT O30 2 C29 HO30 CONECT C26 4 C28 C25 H26 H26A CONECT C25 4 C26 N21 H25 H25A CONECT N21 3 C24 C25 C18 CONECT C18 3 C13 N21 C17 CONECT C17 3 C16 C18 H17 CONECT F23 1 C15 CONECT N12 3 C11 C13 HN12 CONECT O19 1 C11 CONECT N10 3 C7 C11 HN10 CONECT O20 1 C7 CONECT C4 3 C3 C7 C5 CONECT F22 1 C2 CONECT F9 1 C1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 CL8 CONECT CL8 1 C5 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT HO30 1 O30 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H17 1 C17 CONECT HN12 1 N12 CONECT HN10 1 N10 CONECT H6 1 C6 END HET AVF 48 HETSYN AVF 1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl HETSYN 2 AVF }amino)-4-fluorophenyl]piperidine-4-carboxylic acid HETNAM AVF 1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluor HETNAM 2 AVF o-phenyl}-piperidine-4-carboxylic acid FORMUL AVF C20 H17 Cl1 F3 N3 O4 RESIDUE AVG 25 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 N1 C3 HC2 CONECT N1 3 C2 HN11 HN12 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 O3 HC41 HC42 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 HC51 HC52 CONECT C6 4 C5 N2 HC61 HC62 CONECT N2 3 C6 HN21 HN22 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET AVG 25 HETNAM AVG 2-AMINO-4-(2-AMINO-ETHOXY)-BUTYRIC ACID FORMUL AVG C6 H14 N2 O3 RESIDUE AVI 26 CONECT CAL 4 N HE2 HE3 HAL CONECT N 3 CAL CAM CA CONECT CAM 4 N HE4 HAM HE5 CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C H1 CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CE1 CD2 HKL CONECT CD2 3 CG NE2 HD2 CONECT HE2 1 CAL CONECT HE3 1 CAL CONECT HAL 1 CAL CONECT HE4 1 CAM CONECT HAM 1 CAM CONECT HE5 1 CAM CONECT HA 1 CA CONECT H1 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HE1 1 CE1 CONECT HKL 1 NE2 CONECT HD2 1 CD2 END HET AVI 26 HETNAM AVI N,N-dimethyl-L-histidine FORMUL AVI C8 H13 N3 O2 RESIDUE AVJ 30 CONECT CAA 4 NBE HAA HAAA HAAB CONECT CAB 4 NBE HAB HABA HABB CONECT CAC 4 NBE HAC HACA HACB CONECT OAH 1 CAX CONECT OAL 2 CAX HOL CONECT CAM 3 NAT CAY HAM CONECT CAP 4 CAY CBC HAP HAPA CONECT NAR 3 CAY CAZ HNAR CONECT NAT 2 CAM CAZ CONECT CAX 3 OAH OAL CBC CONECT CAY 3 CAM CAP NAR CONECT CAZ 3 NAR NAT HAZ CONECT CBC 4 CAP CAX NBE HBC CONECT NBE 4 CAA CAB CAC CBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAM 1 CAM CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAR 1 NAR CONECT HAZ 1 CAZ CONECT HBC 1 CBC CONECT HOL 1 OAL END HET AVJ 30 HETNAM AVJ N,N,N-trimethyl-histidine FORMUL AVJ C9 H16 N3 O2 1+ RESIDUE AVL 35 CONECT CAA 4 CAB H1 H2 H3 CONECT CAB 4 CAA CAC CAD H4 CONECT CAC 4 CAB H5 H6 H7 CONECT CAD 3 CAB OAE CAF CONECT OAE 1 CAD CONECT CAF 3 CAD CAG CAN CONECT CAG 3 CAF CAH NAL CONECT CAH 3 CAG CAI H8 CONECT CAI 3 CAH CAJ H9 CONECT CAJ 3 CAI CAK H10 CONECT CAK 3 CAJ NAL H11 CONECT NAL 3 CAG CAK NAM CONECT NAM 2 NAL CAN CONECT CAN 3 CAF NAM CAO CONECT CAO 4 CAN CAQ CAP H12 CONECT CAQ 4 CAO H13 H14 H15 CONECT CAP 4 CAO H16 H17 H18 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAH CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAK CONECT H12 1 CAO CONECT H13 1 CAQ CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 CAP CONECT H17 1 CAP CONECT H18 1 CAP END HET AVL 35 HETNAM AVL 2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl] HETNAM 2 AVL propan-1-one FORMUL AVL C14 H18 N2 O1 RESIDUE AVN 18 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C2 4 C1 N1 C3 H2 CONECT N1 3 C2 HN11 HN12 CONECT C3 4 C2 O3 C5 H3 CONECT O3 2 C3 N2 CONECT N2 2 O3 C4 CONECT C4 3 N2 C5 CL1 CONECT C5 4 C3 C4 H51 H52 CONECT CL1 1 C4 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 END HET AVN 18 HETSYN AVN ACIVICIN HETNAM AVN (2S)-AMINO[(5S)-3-CHLORO-4,5-DIHYDROISOXAZOL-5-YL]ACETI HETNAM 2 AVN C ACID FORMUL AVN C5 H7 Cl1 N2 O3 RESIDUE AVP 42 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A1 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H'51 H'52 CONECT C4' 4 C5' O4' H'41 H'42 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 H'11 H'12 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN11 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 HC81 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B1 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG H1G1 CONECT O2G 2 PG H2G1 CONECT O3G 1 PG CONECT H2A1 1 O2A CONECT H'51 1 C5' CONECT H'52 1 C5' CONECT H'41 1 C4' CONECT H'42 1 C4' CONECT H'11 1 C1' CONECT H'12 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 CONECT HC81 1 C8 CONECT H2B1 1 O2B CONECT H1G1 1 O1G CONECT H2G1 1 O2G END HET AVP 42 HETNAM AVP ACYCLOVIR TRIPHOSPHATE FORMUL AVP C8 H14 N5 O12 P3 RESIDUE AVQ 31 CONECT CLD 1 CAQ CONECT CAQ 3 CLD CAF CAR CONECT CAF 3 CAQ CAE HAF CONECT CAE 3 CAF CAO HAE CONECT CAO 3 CAE CLC CAH CONECT CLC 1 CAO CONECT CAH 3 CAO CAR HAH CONECT CAR 3 CAQ CAH CAI CONECT CAI 4 CAR SAM HAI1 HAI2 CONECT SAM 2 CAI CAS CONECT CAS 3 SAM NAK NAL CONECT NAK 2 CAS CAT CONECT NAL 2 CAS NAU CONECT NAU 3 NAL CAT CAP CONECT CAT 3 NAK NAU NAJ CONECT NAJ 2 CAT CAN CONECT CAN 3 NAJ CAA CAG CONECT CAA 4 CAN HAA1 HAA2 HAA3 CONECT CAG 3 CAN CAP HAG CONECT CAP 3 NAU CAG OAB CONECT OAB 2 CAP HAB CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAB 1 OAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG 1 CAG END HET AVQ 31 HETNAM AVQ 2-[(2,5-DICHLOROBENZYL)SULFANYL]-5-METHYL[1,2,4]TRIAZOL HETNAM 2 AVQ O[1,5-A]PYRIMIDIN-7-OL FORMUL AVQ C13 H10 Cl2 N4 O1 S1 RESIDUE AVR 34 CONECT C 3 O C3 CA CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 N5 CONECT C2 3 N1 C3 C10 CONECT C3 3 C C2 C4 CONECT C4 3 C3 N5 C9 CONECT N5 3 N1 C4 C6 CONECT C6 3 N5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT CA 4 C N CB HA CONECT CB 4 CA HB HBA HBB CONECT C10 4 C2 C11 C12 H10 CONECT C11 4 C10 H11 H11A H11B CONECT C12 4 C10 H12 H12A H12B CONECT HN 1 N CONECT HNA 1 N CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET AVR 34 HETSYN AVR (R)-2-amino-1-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)p HETSYN 2 AVR ropan-1-one HETNAM AVR (2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin HETNAM 2 AVR -3-yl]propan-1-one FORMUL AVR C13 H17 N3 O1 RESIDUE AVU 57 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O5R CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT C1R 4 C2R O4R H1R H1RA CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT C2R 4 C1R F2R C3R H2R CONECT F2R 1 C2R CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3R 4 C2R O3R C4R H3R CONECT O3R 2 C3R HO3R CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4R 4 C3R O4R C5R H4R CONECT O4R 2 C1R C4R CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5R 4 C4R O5R H5R H5RA CONECT O5R 2 PB C5R CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1R 1 C1R CONECT H1RA 1 C1R CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT H2R 1 C2R CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3R 1 C3R CONECT HO3R 1 O3R CONECT H4' 1 C4' CONECT H4R 1 C4R CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5R 1 C5R CONECT H5RA 1 C5R END HET AVU 57 HETSYN AVU arabinosyl-2-fluoro-deoxy-adenosine diphosphate ribose, HETSYN 2 AVU ara-2'F-ADPR HETNAM AVU [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 AVU etrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydro HETNAM 3 AVU xytetrahydrofuran-2-yl]methyl dihydrogen diphosphate FORMUL AVU C15 H22 F1 N5 O12 P2 RESIDUE AVV 58 CONECT PA 4 O1A O2A O3 O5'A CONECT PN 4 O1N O2N O3 O5'N CONECT F1A 1 C2A CONECT N1A 2 C2A C6A CONECT O1A 2 PA HAO1 CONECT O1N 2 PN HNO1 CONECT C2A 3 F1A N1A N3A CONECT O2A 1 PA CONECT O2N 1 PN CONECT O3 2 PA PN CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HAN6 HANA CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A HC8 CONECT N9A 3 C4A C8A C1'A CONECT C1'A 4 N9A C2'A O4'A HC1' CONECT C1'N 4 C2'N O4'N HC1A HC1B CONECT C2'A 4 C1'A O2'A C3'A HC2' CONECT O2'A 2 C2'A HO2' CONECT C2'N 4 C1'N O2'N C3'N HC2A CONECT O2'N 2 C2'N HO2A CONECT C3'A 4 C2'A O3'A C4'A HC3' CONECT O3'A 2 C3'A HO3' CONECT C3'N 4 C2'N O3'N C4'N HC3A CONECT O3'N 2 C3'N HO3A CONECT C4'A 4 C3'A O4'A C5'A HC4' CONECT O4'A 2 C1'A C4'A CONECT C4'N 4 C3'N O4'N C5'N HC4A CONECT O4'N 2 C1'N C4'N CONECT C5'A 4 C4'A O5'A HC5' HC5A CONECT O5'A 2 PA C5'A CONECT C5'N 4 C4'N O5'N HC5B HC5C CONECT O5'N 2 PN C5'N CONECT HAO1 1 O1A CONECT HNO1 1 O1N CONECT HAN6 1 N6A CONECT HANA 1 N6A CONECT HC8 1 C8A CONECT HC1' 1 C1'A CONECT HC1A 1 C1'N CONECT HC1B 1 C1'N CONECT HC2' 1 C2'A CONECT HO2' 1 O2'A CONECT HC2A 1 C2'N CONECT HO2A 1 O2'N CONECT HC3' 1 C3'A CONECT HO3' 1 O3'A CONECT HC3A 1 C3'N CONECT HO3A 1 O3'N CONECT HC4' 1 C4'A CONECT HC4A 1 C4'N CONECT HC5' 1 C5'A CONECT HC5A 1 C5'A CONECT HC5B 1 C5'N CONECT HC5C 1 C5'N END HET AVV 58 HETSYN AVV 2-fluoro-adenosine diphosphate ribose, 2F-ADPRI HETNAM AVV [(2R,3S,4R,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-d HETNAM 2 AVV ihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dih HETNAM 3 AVV ydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphat HETNAM 4 AVV e FORMUL AVV C15 H22 F1 N5 O13 P2 RESIDUE AVW 57 CONECT PA 4 O1A O2A O3 O5'A CONECT PN 4 O1N O2N O3 O5'N CONECT N1A 2 C2A C6A CONECT O1A 1 PA CONECT O1N 1 PN CONECT C2A 3 N1A N3A HC2 CONECT O2A 2 PA HAO2 CONECT O2N 2 PN HNO2 CONECT O3 2 PA PN CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HAN6 HANA CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A HC8 CONECT N9A 3 C4A C8A C1'A CONECT C1'A 4 N9A C2'A O4'A HC1' CONECT C1'N 4 C2'N O4'N HC1A HC1B CONECT C2'A 4 C1'A O2'A C3'A HC2' CONECT O2'A 2 C2'A HO2' CONECT C2'N 4 C1'N F2'N C3'N HC2A CONECT F2'N 1 C2'N CONECT C3'A 4 C2'A O3'A C4'A HC3' CONECT O3'A 2 C3'A HO3' CONECT C3'N 4 C2'N O3'N C4'N HC3A CONECT O3'N 2 C3'N HO3A CONECT C4'A 4 C3'A O4'A C5'A HC4' CONECT O4'A 2 C1'A C4'A CONECT C4'N 4 C3'N O4'N C5'N HC4A CONECT O4'N 2 C1'N C4'N CONECT C5'A 4 C4'A O5'A HC5' HC5A CONECT O5'A 2 PA C5'A CONECT C5'N 4 C4'N O5'N HC5B HC5C CONECT O5'N 2 PN C5'N CONECT HC2 1 C2A CONECT HAO2 1 O2A CONECT HNO2 1 O2N CONECT HAN6 1 N6A CONECT HANA 1 N6A CONECT HC8 1 C8A CONECT HC1' 1 C1'A CONECT HC1A 1 C1'N CONECT HC1B 1 C1'N CONECT HC2' 1 C2'A CONECT HO2' 1 O2'A CONECT HC2A 1 C2'N CONECT HC3' 1 C3'A CONECT HO3' 1 O3'A CONECT HC3A 1 C3'N CONECT HO3A 1 O3'N CONECT HC4' 1 C4'A CONECT HC4A 1 C4'N CONECT HC5' 1 C5'A CONECT HC5A 1 C5'A CONECT HC5B 1 C5'N CONECT HC5C 1 C5'N END HET AVW 57 HETSYN AVW ribosyl-2-fluoro-deoxy-adenosine diphosphate ribose, ri HETSYN 2 AVW bo-2'F-ADPR HETNAM AVW [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 AVW etrahydrofuran-2-yl]methyl [(2R,3R,4S)-4-fluoro-3-hydro HETNAM 3 AVW xytetrahydrofuran-2-yl]methyl dihydrogen diphosphate FORMUL AVW C15 H22 F1 N5 O12 P2 RESIDUE AVX 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR15 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 4 O7 O9 H8 H8A CONECT O9 2 C5 C8 CONECT C10 3 C2 N11 C14 CONECT N11 2 C10 N12 CONECT N12 3 N11 C13 C16 CONECT C13 3 N12 C14 N17 CONECT C14 3 C10 C13 H14 CONECT BR15 1 C4 CONECT C16 4 N12 H16 H16A H16B CONECT N17 3 C13 HN17 HN1A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN17 1 N17 CONECT HN1A 1 N17 END HET AVX 27 HETNAM AVX 3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5- HETNAM 2 AVX amine FORMUL AVX C11 H10 Br1 N3 O2 RESIDUE AW0 70 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CBH CONECT CAA 4 CAY HAA HAAA HAAB CONECT CAB 4 CBD HAB HABA HABB CONECT CAC 4 CBD HAC HACA HACB CONECT OAE 1 CAX CONECT OAF 2 CBE HOAF CONECT OAG 2 CBF HOAG CONECT CAI 3 CAK CAY HAI CONECT CAJ 3 CAL CAY HAJ CONECT CAK 3 CAI CBA HAK CONECT CAL 3 CAJ CBA HAL CONECT CAN 4 CAO CAP HAN HANA CONECT CAO 4 CAN NAU HAO HAOA CONECT CAP 4 CAN NBI HAP HAPA CONECT CAQ 4 CBG NBI HAQ HAQA CONECT NAU 3 CAO CAX HNAU CONECT NAV 3 CAX CBA HNAV CONECT OAW 2 CBG CBH CONECT CAX 3 OAE NAU NAV CONECT CAY 3 CAA CAI CAJ CONECT CBA 3 CAK CAL NAV CONECT CBD 4 CAB CAC NBI HBD CONECT CBE 4 OAF CBF CBG HBE CONECT CBF 4 OAG CBE CBH HBF CONECT CBG 4 CAQ OAW CBE HBG CONECT CBH 4 N9 OAW CBF HBH CONECT NBI 3 CAP CAQ CBD CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAU 1 NAU CONECT HNAV 1 NAV CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH END HET AW0 70 HETNAM AW0 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propy HETNAM 2 AW0 l)(propan-2-yl)amino]adenosine FORMUL AW0 C24 H34 N8 O4 RESIDUE AW1 79 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CBJ CONECT CAA 4 CBF HAA HAAA HAAB CONECT CAB 4 CBF HAB HABA HABB CONECT CAC 4 CBM HAC HACA HACB CONECT CAD 4 CBM HAD HADA HADB CONECT CAE 4 CBM HAE HAEA HAEB CONECT OAG 1 CAZ CONECT OAH 2 CBG HOAH CONECT OAI 2 CBH HOAI CONECT CAK 3 CAM CBB HAK CONECT CAL 3 CAN CBB HAL CONECT CAM 3 CAK CBC HAM CONECT CAN 3 CAL CBC HAN CONECT CAP 4 CAQ CAR HAP HAPA CONECT CAQ 4 CAP NAW HAQ HAQA CONECT CAR 4 CAP NBK HAR HARA CONECT CAS 4 CBI NBK HAS HASA CONECT NAW 3 CAQ CAZ HNAW CONECT NAX 3 CAZ CBB HNAX CONECT OAY 2 CBI CBJ CONECT CAZ 3 OAG NAW NAX CONECT CBB 3 CAK CAL NAX CONECT CBC 3 CAM CAN CBM CONECT CBF 4 CAA CAB NBK HBF CONECT CBG 4 OAH CBH CBI HBG CONECT CBH 4 OAI CBG CBJ HBH CONECT CBI 4 CAS OAY CBG HBI CONECT CBJ 4 N9 OAY CBH HBJ CONECT NBK 3 CAR CAS CBF CONECT CBM 4 CAC CAD CAE CBC CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HOAH 1 OAH CONECT HOAI 1 OAI CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAW 1 NAW CONECT HNAX 1 NAX CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ END HET AW1 79 HETNAM AW1 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(pr HETNAM 2 AW1 opan-2-yl)amino]-5'-deoxyadenosine FORMUL AW1 C27 H40 N8 O4 RESIDUE AW2 80 CONECT BR9 1 C08 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 N03 C07 CONECT N03 2 C02 C04 CONECT C04 3 N03 N05 H04 CONECT N05 2 C04 C06 CONECT C06 3 N05 C07 N11 CONECT C07 3 C02 C06 C08 CONECT C08 3 BR9 C07 C10 CONECT C10 3 C08 N11 H10 CONECT N11 3 C06 C10 C12 CONECT C12 4 N11 O13 C39 H12 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 C37 H14 CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 C34 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 N22 O33 CONECT N22 3 C21 C23 HN22 CONECT C23 3 N22 C24 C32 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C31 CONECT C27 4 C26 C28 C29 C30 CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C27 H29 H29A H29B CONECT C30 4 C27 H30 H30A H30B CONECT C31 3 C26 C32 H31 CONECT C32 3 C23 C31 H32 CONECT O33 1 C21 CONECT C34 4 N16 C35 C36 H34 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 H36 H36A H36B CONECT C37 4 C14 O38 C39 H37 CONECT O38 2 C37 HO38 CONECT C39 4 C12 C37 O40 H39 CONECT O40 2 C39 HO40 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN20 1 N20 CONECT HN22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT HO38 1 O38 CONECT H39 1 C39 CONECT HO40 1 O40 END HET AW2 80 HETNAM AW2 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino} HETNAM 2 AW2 propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl HETNAM 3 AW2 }-7H-pyrrolo[2,3-d]pyrimidin-4-amine FORMUL AW2 C28 H40 Br1 N7 O4 RESIDUE AW3 71 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NBJ CONECT C5 3 C4 C6 CBB CONECT C6 3 N1 C5 NAD CONECT BRH 1 CBB CONECT CAA 4 CBK HAA HAAA HAAB CONECT CAB 4 CBK HAB HABA HABB CONECT CAC 4 CBK HAC HACA HACB CONECT NAD 3 C6 HNAD HNAA CONECT OAE 1 CAY CONECT OAF 2 CBF HOAF CONECT OAG 2 CBG HOAG CONECT CAJ 3 CAL CBA HAJ CONECT CAK 3 CAM CBA HAK CONECT CAL 3 CAJ CBC HAL CONECT CAM 3 CAK CBC HAM CONECT CAN 3 CBB NBJ HAN CONECT CAO 4 CAP CAQ HAO HAOA CONECT CAP 4 CAO NAU HAP HAPA CONECT CAQ 4 CAO NAV HAQ HAQA CONECT CAR 4 NAU CBH HAR HARA CONECT NAU 3 CAP CAR HNAU CONECT NAV 3 CAQ CAY HNAV CONECT NAW 3 CAY CBA HNAW CONECT OAX 2 CBH CBI CONECT CAY 3 OAE NAV NAW CONECT CBA 3 CAJ CAK NAW CONECT CBB 3 C5 BRH CAN CONECT CBC 3 CAL CAM CBK CONECT CBF 4 OAF CBG CBH HBF CONECT CBG 4 OAG CBF CBI HBG CONECT CBH 4 CAR OAX CBF HBH CONECT CBI 4 OAX CBG NBJ HBI CONECT NBJ 3 C4 CAN CBI CONECT CBK 4 CAA CAB CAC CBC CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAU 1 NAU CONECT HNAV 1 NAV CONECT HNAW 1 NAW CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI END HET AW3 71 HETNAM AW3 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino} HETNAM 2 AW3 propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[ HETNAM 3 AW3 2,3-d]pyrimidin-4-amine FORMUL AW3 C25 H34 Br1 N7 O4 RESIDUE AWF 55 CONECT C13 3 C14 C12 H13 CONECT C14 3 C13 C15 H14 CONECT C6 3 C5 C1 H6 CONECT C16 3 C10 C15 H16 CONECT C20 3 C21 N19 H20 CONECT C21 3 C20 N22 H21 CONECT C4 3 C5 N3 H4 CONECT C5 3 C6 C4 C23 CONECT C10 3 C16 C12 C9 CONECT C12 3 C13 C10 N18 CONECT C1 3 C6 C2 O7 CONECT C15 3 C14 C16 F17 CONECT C23 3 C5 C24 S27 CONECT C24 3 C23 C30 N25 CONECT C2 3 C1 N3 N8 CONECT C26 3 C28 N25 S27 CONECT C30 4 C24 H301 H302 H303 CONECT C11 4 C9 H111 H112 H113 CONECT C31 4 C28 H311 H312 H313 CONECT C32 4 C28 H321 H322 H323 CONECT C9 4 C10 C11 O7 H9 CONECT C28 4 C26 C31 C32 O29 CONECT N3 2 C4 C2 CONECT N19 2 C20 N18 CONECT N22 2 C21 N18 CONECT N25 2 C24 C26 CONECT N18 3 C12 N19 N22 CONECT N8 3 C2 H81N H82N CONECT O29 2 C28 H29 CONECT O7 2 C1 C9 CONECT F17 1 C15 CONECT S27 2 C23 C26 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H81N 1 N8 CONECT H82N 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H29 1 O29 END HET AWF 55 HETNAM AWF 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2- HETNAM 2 AWF yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)pro HETNAM 3 AWF pan-2-ol FORMUL AWF C22 H23 F1 N6 O2 S1 RESIDUE AWH 45 CONECT O5 1 C19 CONECT C19 3 O5 O6 C18 CONECT O6 2 C19 H6 CONECT C18 3 C19 C17 C20 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C20 3 C18 C14 H20 CONECT C14 3 C15 C20 N2 CONECT N2 2 C14 C13 CONECT C13 3 N2 N1 S CONECT N1 3 C13 C1 C2 CONECT C1 4 N1 H11C H12C H13C CONECT S 2 C13 C3 CONECT C3 3 S C2 C4 CONECT C2 3 N1 C3 O1 CONECT O1 1 C2 CONECT C4 3 C3 C5 H4C CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 O2 C9 CONECT O2 2 C10 C11 CONECT C11 4 O2 C12 H111 H112 CONECT C12 3 C11 O4 O3 CONECT O4 2 C12 H4 CONECT O3 1 C12 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 HA CONECT H6 1 O6 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4C 1 C4 CONECT HA 1 C6 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H4 1 O4 CONECT H8 1 C8 CONECT H7 1 C7 END HET AWH 45 HETSYN AWH 3-((Z)-((Z)-5-(2(carboxymethoxy)benzylidene)-3-methyl-4 HETSYN 2 AWH -oxothiazolidin-2-ylidene)amino)benzoic acid HETNAM AWH 3-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]meth HETNAM 2 AWH ylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-yli HETNAM 3 AWH dene]amino]benzoic acid FORMUL AWH C20 H16 N2 O6 S1 RESIDUE AWJ 58 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 N3 N8 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C23 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C9 CONECT N8 3 C2 HN8 HN8A CONECT C9 4 O7 C10 C11 H9 CONECT C10 3 C9 C12 C16 CONECT C11 4 C9 H11 H11A H11B CONECT C12 3 C10 C13 N18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 F17 CONECT C16 3 C10 C15 H16 CONECT F17 1 C15 CONECT N18 3 C12 N19 N22 CONECT N19 3 N18 C20 HN19 CONECT C20 3 N19 C21 H20 CONECT C21 3 C20 N22 H21 CONECT N22 3 N18 C21 HN22 CONECT C23 3 C5 C24 S27 CONECT C24 3 C23 N25 C28 CONECT N25 2 C24 C26 CONECT C26 3 N25 S27 C29 CONECT S27 2 C23 C26 CONECT C28 4 C24 H28 H28A H28B CONECT C29 4 C26 C30 O31 C32 CONECT C30 4 C29 O33 H30 H30A CONECT O31 2 C29 HO31 CONECT C32 4 C29 H32 H32A H32B CONECT O33 2 C30 HO33 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN22 1 N22 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HO31 1 O31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT HO33 1 O33 END HET AWJ 58 HETNAM AWJ (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-t HETNAM 2 AWJ riazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-meth HETNAM 3 AWJ yl-1,3-thiazol-2-yl]propane-1,2-diol FORMUL AWJ C22 H25 F1 N6 O3 S1 RESIDUE AWR 42 CONECT FAC 1 CAX CONECT CAX 4 FAC FAD FAE CAR CONECT FAD 1 CAX CONECT FAE 1 CAX CONECT CAR 3 CAX CAV NAO CONECT CAV 3 CAR CAT NAW CONECT NAO 2 CAR CAF CONECT CAF 3 NAO CAH HAF CONECT CAH 3 CAF CAT HAH CONECT CAT 3 CAV CAH CAS CONECT CAS 3 CAT CAI CAU CONECT CAI 3 CAS CAG HAI CONECT CAG 3 CAI CAQ HAG CONECT CAQ 3 CAG OAP CAJ CONECT OAP 2 CAQ CAA CONECT CAA 4 OAP HAA1 HAA2 HAA3 CONECT CAJ 3 CAQ CAU HAJ CONECT CAU 3 CAS CAJ NAW CONECT NAW 3 CAV CAU CAN CONECT CAN 4 NAW CAM HAN1 HAN2 CONECT CAM 4 CAN CAL HAM1 HAM2 CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT CAK 4 CAL NAB HAK1 HAK2 CONECT NAB 3 CAK HAB1 HAB2 CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET AWR 42 HETNAM AWR 4-(7-METHOXY-1-(TRIFLUOROMETHYL)-9H-PYRIDO[3,4-B]INDOL- HETNAM 2 AWR 9-yl)butan-1-amine FORMUL AWR C17 H18 F3 N3 O1 RESIDUE AX1 31 CONECT CAG 3 CAQ CAO HAG CONECT CAQ 3 CAG OAM CAP CONECT OAM 2 CAQ CAH CONECT CAH 4 OAM OAL HAH HAHA CONECT OAL 2 CAH CAP CONECT CAP 3 CAQ OAL CAF CONECT CAF 3 CAP CAE HAF CONECT CAE 3 CAF CAO HAE CONECT CAO 3 CAG CAE CAS CONECT CAS 3 CAO NAK CAR CONECT NAK 3 CAS CAU HNAK CONECT CAU 3 NAK NAI CAV CONECT NAI 2 CAU CAN CONECT CAN 3 NAI NAB NAJ CONECT NAB 3 CAN HNAB HNAA CONECT NAJ 3 CAN CAT HNAJ CONECT CAT 3 NAJ OAC CAV CONECT OAC 1 CAT CONECT CAV 3 CAU CAT CAR CONECT CAR 3 CAS CAV CAD CONECT CAD 2 CAR NAA CONECT NAA 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HNAK 1 NAK CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HNAJ 1 NAJ END HET AX1 31 HETNAM AX1 2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-p HETNAM 2 AX1 yrrolo[2,3-d]pyrimidine-5-carbonitrile FORMUL AX1 C14 H9 N5 O3 RESIDUE AX2 15 CONECT C2 3 N7 N3 N1 CONECT C4 3 N5 N9 N3 CONECT C6 3 N8 N5 N1 CONECT N7 3 C2 HN7 HN7A CONECT N8 3 C6 HN8 HN8A CONECT N5 2 C4 C6 CONECT N9 3 C4 HN9 HN9A CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET AX2 15 HETSYN AX2 Melamine HETNAM AX2 1,3,5-triazine-2,4,6-triamine FORMUL AX2 C3 H6 N6 RESIDUE AX3 22 CONECT CAC 4 CAD CAL HAC HACA CONECT CAD 4 CAC CAL HAD HADA CONECT CAL 4 CAC CAD NAH HAL CONECT NAH 3 CAL CAK HNAH CONECT CAK 3 NAH NAG NAF CONECT NAG 2 CAK CAJ CONECT NAF 2 CAK CAI CONECT CAI 3 NAF NAA NAE CONECT NAA 3 CAI HNAA HNAB CONECT NAE 2 CAI CAJ CONECT CAJ 3 NAG NAE NAB CONECT NAB 3 CAJ HNAC HNAD CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAL 1 CAL CONECT HNAH 1 NAH CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAB CONECT HNAD 1 NAB END HET AX3 22 HETNAM AX3 N~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine FORMUL AX3 C6 H10 N6 RESIDUE AX4 28 CONECT C4 3 C5 N3 SAK CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 NAB CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAF 3 CAD CAO HAF CONECT CAD 3 CAF CAL HAD CONECT CAL 3 CAD CAA CAE CONECT CAA 4 CAL HAA HAAA HAAB CONECT CAE 3 CAL CAG HAE CONECT CAG 3 CAE CAO HAG CONECT CAO 3 CAF CAG SAK CONECT SAK 2 C4 CAO CONECT C2 3 N1 N3 NAC CONECT NAC 3 C2 HNAC HNAA CONECT NAB 3 C6 HNAB HNAD CONECT H5 1 C5 CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAB 1 NAB CONECT HNAD 1 NAB END HET AX4 28 HETNAM AX4 6-[(4-methylphenyl)sulfanyl]pyrimidine-2,4-diamine FORMUL AX4 C11 H12 N4 S1 RESIDUE AX5 28 CONECT C4 3 C5 N3 SAL CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 NAA CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAF 3 CAD CAN HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAE CAN HAG CONECT CAN 3 CAF CAG CAI CONECT CAI 4 CAN SAL HAI HAIA CONECT SAL 2 C4 CAI CONECT C2 3 N1 N3 NAB CONECT NAB 3 C2 HNAB HNAA CONECT NAA 3 C6 HNAC HNAD CONECT H5 1 C5 CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HNAC 1 NAA CONECT HNAD 1 NAA END HET AX5 28 HETNAM AX5 6-(benzylsulfanyl)pyrimidine-2,4-diamine FORMUL AX5 C11 H12 N4 S1 RESIDUE AX6 32 CONECT C4 3 C5 N3 SAM CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 NAB CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 OAL HAA HAAA HAAB CONECT OAL 2 CAA CAP CONECT CAP 3 OAL CAG CAF CONECT CAG 3 CAP CAE HAG CONECT CAE 3 CAG CAO HAE CONECT CAF 3 CAP CAD HAF CONECT CAD 3 CAF CAO HAD CONECT CAO 3 CAE CAD CAI CONECT CAI 4 CAO SAM HAI HAIA CONECT SAM 2 C4 CAI CONECT C2 3 N1 N3 NAC CONECT NAC 3 C2 HNAC HNAA CONECT NAB 3 C6 HNAB HNAD CONECT H5 1 C5 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAB 1 NAB CONECT HNAD 1 NAB END HET AX6 32 HETNAM AX6 6-[(4-methoxybenzyl)sulfanyl]pyrimidine-2,4-diamine FORMUL AX6 C12 H14 N4 O1 S1 RESIDUE AX7 17 CONECT NAF 3 CAI CAH HNAF CONECT CAI 3 NAF CAD CAJ CONECT CAD 3 CAI CAB HAD CONECT CAB 3 CAD CAC HAB CONECT CAC 3 CAB CAE HAC CONECT CAE 3 CAC CAJ HAE CONECT CAJ 3 CAI CAE NAG CONECT NAG 2 CAJ CAH CONECT CAH 3 NAF NAG NAA CONECT NAA 3 CAH HNAA HNAB CONECT HNAF 1 NAF CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET AX7 17 HETNAM AX7 1H-benzimidazol-2-amine FORMUL AX7 C7 H7 N3 RESIDUE AX8 30 CONECT CAJ 3 CAO CAM HAJ CONECT CAO 3 CAJ CLAC CAN CONECT CLAC 1 CAO CONECT CAN 3 CAO CLAB CAG CONECT CLAB 1 CAN CONECT CAG 3 CAN CAF HAG CONECT CAF 3 CAG CAM HAF CONECT CAM 3 CAJ CAF CAK CONECT CAK 4 CAM NAS HAK HAKA CONECT NAS 3 CAK CAR CAP CONECT CAR 3 NAS CAI CAQ CONECT CAI 3 CAR CAE HAI CONECT CAE 3 CAI CAD HAE CONECT CAD 3 CAE CAH HAD CONECT CAH 3 CAD CAQ HAH CONECT CAQ 3 CAR CAH NAL CONECT NAL 2 CAQ CAP CONECT CAP 3 NAS NAL NAA CONECT NAA 3 CAP HNAA HNAB CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET AX8 30 HETNAM AX8 1-(3,4-dichlorobenzyl)-1H-benzimidazol-2-amine FORMUL AX8 C14 H11 Cl2 N3 RESIDUE AXA 54 CONECT CAH 3 CAY CAX HAH CONECT CAY 3 CAH N1 CAZ CONECT N1 3 CAY CAV HN1 CONECT CAV 3 N1 OAC CAM CONECT OAC 1 CAV CONECT CAM 4 CAV OAS HAM HAMA CONECT OAS 2 CAM CAZ CONECT CAZ 3 CAY OAS CAG CONECT CAG 3 CAZ CAF HAG CONECT CAF 3 CAG CAX HAF CONECT CAX 3 CAH CAF CAL CONECT CAL 4 CAX N2 HAL HALA CONECT N2 3 CAL CAW HN2 CONECT CAW 3 N2 OAD CBB CONECT OAD 1 CAW CONECT CBB 3 CAW N3 N4 CONECT N3 2 CBB CBE CONECT N4 3 CBB CBD HN4 CONECT CBD 3 N4 OAE CBF CONECT OAE 1 CBD CONECT CBF 3 CBD CBC CBE CONECT CBC 3 CBF CBA CBG CONECT CBE 3 N3 CBF SAT CONECT SAT 2 CBE CBA CONECT CBA 3 CBC SAT CAJ CONECT CAJ 4 CBA CAI HAJ HAJA CONECT CAI 4 CAJ CAK HAI HAIA CONECT CAK 4 CAI CBG HAK HAKA CONECT CBG 4 CBC CAK CAN HBG CONECT CAN 4 CBG CAU HAN HANA CONECT CAU 3 CAN OAB N5 CONECT OAB 1 CAU CONECT N5 3 CAU HN5 HN5A CONECT HAH 1 CAH CONECT HN1 1 N1 CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HBG 1 CBG CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET AXA 54 HETNAM AXA (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro HETNAM 2 AXA -2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1 HETNAM 3 AXA ]benzothieno[2,3-d]pyrimidine-2-carboxamide FORMUL AXA C22 H21 N5 O5 S1 RESIDUE AXB 58 CONECT N1 3 CAZ HN1 HN1A CONECT CAZ 3 N1 CBF CBD CONECT CBF 3 CAZ OAD CBG CONECT OAD 1 CBF CONECT CBG 3 CBF OAE CBD CONECT OAE 1 CBG CONECT CBD 3 CAZ CBG N2 CONECT N2 3 CBD CAM CAP CONECT CAM 4 N2 CAK HAM HAMA CONECT CAK 4 CAM CAX HAK HAKA CONECT CAP 4 N2 CAY HAP HAPA CONECT CAY 3 CAP CAJ CAX CONECT CAJ 3 CAY CAW HAJ CONECT CAX 3 CAK CAY CAI CONECT CAI 3 CAX CAH HAI CONECT CAH 3 CAI CAW HAH CONECT CAW 3 CAJ CAH CAO CONECT CAO 4 CAW N3 HAO HAOA CONECT N3 3 CAO CAV HN3 CONECT CAV 3 N3 OAB CBB CONECT OAB 1 CAV CONECT CBB 3 CAV N4 N5 CONECT N4 2 CBB CBH CONECT CBH 3 N4 SAU CBI CONECT SAU 2 CBH CBA CONECT CBA 3 SAU CAQ CBC CONECT CAQ 4 CBA SBK HAQ HAQA CONECT SBK 4 CAQ OAF OAG CAN CONECT OAF 1 SBK CONECT OAG 1 SBK CONECT CAN 4 SBK CAL HAN HANA CONECT CAL 4 CAN CBC HAL HALA CONECT CBC 3 CBA CAL CBI CONECT CBI 3 CBH CBC CBE CONECT CBE 3 CBI OAC N5 CONECT OAC 1 CBE CONECT N5 3 CBB CBE HN5 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HN3 1 N3 CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HN5 1 N5 END HET AXB 58 HETNAM AXB N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tet HETNAM 2 AXB rahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydr HETNAM 3 AXB o-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-car HETNAM 4 AXB boxamide 7,7-dioxide FORMUL AXB C24 H21 N5 O6 S2 RESIDUE AXC 39 CONECT CAN 4 CAL HAN1 HAN2 HAN3 CONECT CAL 3 CAN NAM NAK CONECT NAM 2 CAL CAJ CONECT NAK 2 CAL NAI CONECT NAI 3 NAK CAJ CAH CONECT CAJ 3 NAM NAI CAE CONECT CAE 3 CAJ CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC NAG CONECT NAG 2 CAD CAH CONECT CAH 3 NAI NAG SAO CONECT SAO 2 CAH CAP CONECT CAP 4 SAO CAQ HAP1 HAP2 CONECT CAQ 3 CAP NAU NAR CONECT NAU 2 CAQ CAT CONECT CAT 3 NAU CAY CAS CONECT CAY 3 CAT CAX HAY CONECT CAX 3 CAY CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAW CAS HAV CONECT CAS 3 CAT CAV NAR CONECT NAR 3 CAQ CAS HAR CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR 1 NAR CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAV 1 CAV END HET AXC 39 HETNAM AXC 5-(1H-BENZIMIDAZOL-2-YLMETHYLSULFANYL)-2-METHYL-[1,2,4] HETNAM 2 AXC TRIAZOLO[1,5-C]QUINAZOLINE FORMUL AXC C18 H14 N6 S1 RESIDUE AXD 58 CONECT N1 3 C2 C17 HN1 CONECT C2 4 N1 C3 C7 C26 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C18 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C2 C6 H71 H72 CONECT C8 4 N9 C12 C24 H8 CONECT N9 3 C8 C10 C15 CONECT C10 4 N9 C11 C13 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C8 C11 H121 H122 CONECT C13 4 C10 N14 H131 H132 CONECT N14 3 C13 H141 H142 CONECT C15 3 N9 O16 C17 CONECT O16 1 C15 CONECT C17 4 N1 C15 H171 H172 CONECT C18 3 N5 C19 N23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT C24 2 C8 C25 CONECT C25 2 C24 H25 CONECT C26 4 C2 H261 H262 H263 CONECT C27 3 C20 O28 O29 CONECT O28 2 C27 HO28 CONECT O29 1 C27 CONECT HN1 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO28 1 O28 END HET AXD 58 HETNAM AXD 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1 HETNAM 2 AXD -YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTI HETNAM 3 AXD NIC ACID FORMUL AXD C21 H29 N5 O3 RESIDUE AXF 76 CONECT C2 4 C4 S1 C14 H2 CONECT C4 4 C2 N6 C17 H4 CONECT S1 2 C2 C38 CONECT N6 3 C4 C8 HN6 CONECT C8 4 N6 C11 H81 H82 CONECT C11 4 C8 C14 H111 H112 CONECT C14 4 C2 C11 H141 H142 CONECT C17 3 C4 N18 O76 CONECT N18 3 C17 C20 H18 CONECT C20 4 N18 C22 C72 H20 CONECT C22 3 C20 N23 O71 CONECT N23 3 C22 C25 H23 CONECT C25 4 N23 C27 C41 H25 CONECT C27 4 C25 S30 H271 H272 CONECT S30 2 C27 C31 CONECT C31 4 S30 C34 H311 H312 CONECT C34 3 C31 C36 H34 CONECT C36 3 C34 C38 H36 CONECT C38 4 S1 C36 H381 H382 CONECT C41 4 C25 O43 C45 H41 CONECT O43 2 C41 H43 CONECT C45 4 C41 C48 H451 H452 CONECT C48 4 C45 C50 C54 H48 CONECT C50 4 C48 H501 H502 H503 CONECT C54 3 C48 O55 N56 CONECT O55 1 C54 CONECT N56 3 C54 C58 H56 CONECT C58 4 N56 C61 H581 H582 CONECT C61 4 C58 C64 H611 H612 CONECT C64 4 C61 C67 H641 H642 CONECT C67 4 C64 H671 H672 H673 CONECT O71 1 C22 CONECT C72 4 C20 H721 H722 H723 CONECT O76 1 C17 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H18 1 N18 CONECT H20 1 C20 CONECT H23 1 N23 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H41 1 C41 CONECT H43 1 O43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H56 1 N56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H723 1 C72 END HET AXF 76 HETNAM AXF (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S HETNAM 2 AXF ,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14 HETNAM 3 AXF ,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TR HETNAM 4 AXF IAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE FORMUL AXF C24 H42 N4 O4 S2 RESIDUE AXI 46 CONECT O81 1 C80 CONECT C80 3 O81 N82 C23 CONECT N82 3 C80 C88 H82 CONECT C88 4 N82 H881 H882 H883 CONECT C23 3 C80 C22 C18 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C18 3 C23 C19 S24 CONECT C19 3 C20 C18 H19 CONECT S24 2 C18 C07 CONECT C07 3 S24 C08 C12 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C12 3 C07 C11 H12 CONECT C11 3 C12 N15 C10 CONECT N15 2 C11 N14 CONECT N14 3 N15 C13 H14 CONECT C13 3 N14 C10 C16 CONECT C10 3 C09 C11 C13 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C02 H17 CONECT C02 3 C17 N03 C01 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C01 H06 CONECT C01 3 C02 C06 H01 CONECT H82 1 N82 CONECT H881 1 C88 CONECT H882 1 C88 CONECT H883 1 C88 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H08 1 C08 CONECT H12 1 C12 CONECT H09 1 C09 CONECT H14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H01 1 C01 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 END HET AXI 46 HETSYN AXI N-METHYL-2-(3-((E)-2-PYRIDIN-2-YL-VINYL)-1H-INDAZOL-6-Y HETSYN 2 AXI LSULFANYL)-BENZAMIDE HETNAM AXI AXITINIB FORMUL AXI C22 H18 N4 O1 S1 RESIDUE AXL 46 CONECT C1 3 O1 C2 HC1 CONECT O1 1 C1 CONECT C2 4 C1 C3 N8 HC2 CONECT C3 4 C2 S4 N7 HC3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C51 C52 C6 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C6 4 C5 C61 N7 HC6 CONECT C61 3 C6 O62 O63 CONECT O62 2 C61 H62O CONECT O63 1 C61 CONECT N7 3 C3 C6 HN7 CONECT N8 3 C2 C9 HN8 CONECT C9 3 N8 O91 C10 CONECT O91 1 C9 CONECT C10 4 C9 N11 C12 H10 CONECT N11 3 C10 H111 H112 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 2 C15 H18O CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT HC6 1 C6 CONECT H62O 1 O62 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18O 1 O18 END HET AXL 46 HETSYN AXL AMOXICILLIN, bound form HETNAM AXL 2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-E HETNAM 2 AXL THYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID FORMUL AXL C16 H21 N3 O5 S1 RESIDUE AXM 34 CONECT O28 1 C27 CONECT C27 3 O28 N29 C26 CONECT N29 3 C27 O30 H1 CONECT O30 2 N29 H2 CONECT C26 4 C27 C5 H3 H4 CONECT C5 4 C26 C4 C9 C6 CONECT C4 4 C5 C3 H5 H6 CONECT C3 4 C4 C2 C10 H7 CONECT C9 4 C5 C1 H8 H9 CONECT C1 4 C9 C8 C2 H10 CONECT C8 4 C1 C7 H11 H12 CONECT C2 4 C3 C1 H13 H14 CONECT C6 4 C5 C7 H15 H16 CONECT C7 4 C8 C6 C10 H17 CONECT C10 4 C3 C7 H18 H19 CONECT H1 1 N29 CONECT H2 1 O30 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C3 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C1 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 C7 CONECT H18 1 C10 CONECT H19 1 C10 END HET AXM 34 HETSYN AXM Adamantane acetic acid hydroxamate HETNAM AXM N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl] HETNAM 2 AXM acetamide FORMUL AXM C12 H19 N1 O2 RESIDUE AXO 9 CONECT C1 3 C2 N H1 CONECT C2 4 C1 H3 H4 H5 CONECT N 2 C1 O1 CONECT O1 2 N H7 CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H7 1 O1 END HET AXO 9 HETSYN AXO Acetaldoxime HETNAM AXO (1E)-N-hydroxyethanimine FORMUL AXO C2 H5 N1 O1 RESIDUE AXP 41 CONECT P1 4 C2 O1P O2P O3P CONECT C2 4 P1 C3 O6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET AXP 41 HETNAM AXP 4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-BETA-D-GALACTO-OCTOPY HETNAM 2 AXP RANOSYLPHOSPHONIC ACID (AN AXIAL PHOSPHONATE) FORMUL AXP C10 H20 N1 O9 P1 RESIDUE AXQ 100 CONECT S1 2 C2 C28 CONECT C2 4 S1 C5 H21 H22 CONECT C5 4 C2 N7 C55 H5 CONECT N7 3 C5 C9 HN7 CONECT C9 3 N7 C10 O54 CONECT C10 4 C9 N12 C50 H10 CONECT N12 3 C10 C14 H12 CONECT C14 3 N12 C15 O49 CONECT C15 4 C14 C17 N31 H15 CONECT C17 4 C15 S20 H171 H172 CONECT S20 2 C17 C21 CONECT C21 4 S20 C24 H211 H212 CONECT C24 3 C21 C26 H24 CONECT C26 3 C24 C28 H26 CONECT C28 4 S1 C26 H281 H282 CONECT N31 3 C15 C33 H31 CONECT C33 3 N31 O34 O35 CONECT O34 1 C33 CONECT O35 2 C33 C36 CONECT C36 4 O35 C37 C41 C45 CONECT C37 4 C36 H371 H372 H373 CONECT C41 4 C36 H411 H412 H413 CONECT C45 4 C36 H451 H452 H453 CONECT O49 1 C14 CONECT C50 4 C10 H501 H502 H503 CONECT O54 1 C9 CONECT C55 4 C5 O57 C59 H55 CONECT O57 2 C55 H57 CONECT C59 4 C55 C62 H591 H592 CONECT C62 4 C59 C64 C68 H62 CONECT C64 4 C62 H641 H642 H643 CONECT C68 3 C62 O69 N70 CONECT O69 1 C68 CONECT N70 3 C68 C72 H70 CONECT C72 4 N70 C74 C84 H72 CONECT C74 4 C72 C76 C80 H74 CONECT C76 4 C74 H761 H762 H763 CONECT C80 4 C74 H801 H802 H803 CONECT C84 3 C72 O85 N86 CONECT O85 1 C84 CONECT N86 3 C84 C88 H86 CONECT C88 4 N86 C91 H881 H882 CONECT C91 4 C88 C94 H911 H912 CONECT C94 4 C91 C97 H941 H942 CONECT C97 4 C94 H971 H972 H973 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 N31 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H55 1 C55 CONECT H57 1 O57 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H62 1 C62 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT H70 1 N70 CONECT H72 1 C72 CONECT H74 1 C74 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H803 1 C80 CONECT H86 1 N86 CONECT H881 1 C88 CONECT H882 1 C88 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 END HET AXQ 100 HETNAM AXQ {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-M HETNAM 2 AXQ ETHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8- HETNAM 3 AXQ DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}- HETNAM 4 AXQ CARBAMIC ACID TERT-BUTYL ESTER FORMUL AXQ C31 H55 N5 O7 S2 RESIDUE AXR 23 CONECT O5 2 C5 HO5 CONECT C5 4 O5 C4 H5 H5A CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 O4 C2 O1 H1 CONECT O1 2 C1 C6 CONECT C6 4 O1 H6 H6A H6B CONECT HO5 1 O5 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET AXR 23 HETSYN AXR 1-O-methyl-alpha-D-arabinofuranoside HETNAM AXR methyl alpha-D-arabinofuranoside FORMUL AXR C6 H12 O5 RESIDUE AXT 96 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C35 H15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O3 2 C3 HA CONECT O4 1 C4 CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 O23 H23 CONECT C24 3 C23 C25 O24 CONECT C25 3 C24 C26 C38 CONECT C26 3 C21 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C39 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C40 CONECT C34 3 C33 C35 H34 CONECT C35 3 C15 C34 H35 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C38 4 C25 H381 H382 H383 CONECT C39 4 C29 H391 H392 H393 CONECT C40 4 C33 H401 H402 H403 CONECT O24 1 C24 CONECT O23 2 C23 HB CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HA 1 O3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HB 1 O23 END HET AXT 96 HETSYN AXT 3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE HETNAM AXT ASTAXANTHIN FORMUL AXT C40 H52 O4 RESIDUE AXW 53 CONECT F22 1 C22 CONECT C22 3 F22 C23 C21 CONECT C23 3 C22 C24 H1 CONECT C24 3 C23 C25 H2 CONECT C25 3 C24 C26 H3 CONECT C26 3 C25 C21 H4 CONECT C21 3 C22 C26 C13 CONECT C13 4 C21 N12 H5 H6 CONECT N12 3 C13 C11 H7 CONECT C11 4 N12 C10 H9 H10 CONECT C10 4 C11 O09 H11 H12 CONECT O09 2 C10 C4' CONECT C4' 4 O09 C5' C3' H13 CONECT C5' 4 C4' N1' H14 H15 CONECT N1' 3 C5' C2' H16 CONECT C2' 4 N1' C3' H18 H19 CONECT C3' 4 C4' C2' C08 H20 CONECT C08 4 C3' C06 H21 H22 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H23 H24 CONECT C03 3 C02 C04 H25 CONECT C05 3 C06 C04 H26 CONECT C04 3 C03 C05 C07 CONECT C07 4 C04 H27 H28 H29 CONECT H1 1 C23 CONECT H2 1 C24 CONECT H3 1 C25 CONECT H4 1 C26 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 N12 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C4' CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 N1' CONECT H18 1 C2' CONECT H19 1 C2' CONECT H20 1 C3' CONECT H21 1 C08 CONECT H22 1 C08 CONECT H23 1 N02 CONECT H24 1 N02 CONECT H25 1 C03 CONECT H26 1 C05 CONECT H27 1 C07 CONECT H28 1 C07 CONECT H29 1 C07 END HET AXW 53 HETNAM AXW 6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolid HETNAM 2 AXW in-3-yl]methyl}-4-methylpyridin-2-amine FORMUL AXW C20 H27 F1 N4 O1 RESIDUE AXX 34 CONECT O5 1 C4 CONECT C4 3 O5 C2 N6 CONECT C2 4 C4 C3 C1 H2 CONECT C3 4 C2 C1 H31 H32 CONECT C1 4 C2 C3 H11 H12 CONECT N6 3 C4 C7 HN6 CONECT C7 3 N6 S11 C8 CONECT S11 2 C7 C10 CONECT C10 3 S11 C18 C9 CONECT C18 4 C10 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C9 H151 H152 CONECT C9 3 C10 C15 C8 CONECT C8 3 C7 C9 C12 CONECT C12 3 C8 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 H141 H142 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN6 1 N6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 N14 CONECT H142 1 N14 END HET AXX 34 HETNAM AXX 2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BEN HETNAM 2 AXX ZOTHIOPHENE-3-CARBOXAMIDE FORMUL AXX C13 H16 N2 O2 S1 RESIDUE AXY 52 CONECT CAK 3 CAE CAZ H1 CONECT CAE 3 CAK CAC H2 CONECT CAC 3 CAE CAF H3 CONECT CAF 3 CAC CAL H4 CONECT CAL 3 CAF CAZ H5 CONECT CAZ 3 CAK CAL CBB CONECT CBB 3 CAZ CAR CAQ CONECT CAR 3 CBB CAJ H6 CONECT CAJ 3 CAR CAX H7 CONECT CAQ 3 CBB CAI H8 CONECT CAI 3 CAQ CAX H9 CONECT CAX 3 CAJ CAI CAU CONECT CAU 4 CAX CBD H10 H11 CONECT CBD 4 CAU CAW OAV H12 CONECT CAW 3 CBD OAB OAA CONECT OAB 1 CAW CONECT OAA 2 CAW H13 CONECT OAV 2 CBD CAY CONECT CAY 3 OAV CAP CAO CONECT CAP 3 CAY CAT H14 CONECT CAT 3 CAP CBC H15 CONECT CAO 3 CAY CAS H16 CONECT CAS 3 CAO CBC H17 CONECT CBC 3 CAT CAS CBA CONECT CBA 3 CBC CAM CAN CONECT CAM 3 CBA CAG H18 CONECT CAG 3 CAM CAD H19 CONECT CAD 3 CAG CAH H20 CONECT CAH 3 CAD CAN H21 CONECT CAN 3 CBA CAH H22 CONECT H1 1 CAK CONECT H2 1 CAE CONECT H3 1 CAC CONECT H4 1 CAF CONECT H5 1 CAL CONECT H6 1 CAR CONECT H7 1 CAJ CONECT H8 1 CAQ CONECT H9 1 CAI CONECT H10 1 CAU CONECT H11 1 CAU CONECT H12 1 CBD CONECT H13 1 OAA CONECT H14 1 CAP CONECT H15 1 CAT CONECT H16 1 CAO CONECT H17 1 CAS CONECT H18 1 CAM CONECT H19 1 CAG CONECT H20 1 CAD CONECT H21 1 CAH CONECT H22 1 CAN END HET AXY 52 HETNAM AXY (2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic ac HETNAM 2 AXY id FORMUL AXY C27 H22 O3 RESIDUE AXZ 37 CONECT O2S 2 S H2S1 CONECT S 4 O2S O1S C1 N CONECT O1S 2 S H1S1 CONECT C1 3 S C2 C6 CONECT C2 3 C1 C3 H21 CONECT C6 3 C1 C5 H61 CONECT C5 3 C6 C4 H51 CONECT C4 3 C5 C3 C7 CONECT C3 3 C2 C4 H31 CONECT C7 4 C4 H71 H72 C8 CONECT N 3 S CA H CONECT CA 4 N CB C HA CONECT CB 4 CA O9 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H1 CONECT O9 2 CB H91 CONECT H2S1 1 O2S CONECT H1S1 1 O1S CONECT H21 1 C2 CONECT H61 1 C6 CONECT H51 1 C5 CONECT H31 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 OXT CONECT H91 1 O9 CONECT C8 4 C7 N1 H2 H3 CONECT N1 3 C8 H4 H5 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 N1 CONECT H5 1 N1 END HET AXZ 37 HETNAM AXZ 2-{[dihydroxy(4-aminoethylphenyl)-{4}-sulfanyl]amino}-3 HETNAM 2 AXZ -hydroxypropanoic acid FORMUL AXZ C11 H18 N2 O5 S1 RESIDUE AY0 35 CONECT C1 4 N H15 H3 H13 CONECT O2 1 C6 CONECT O 1 C CONECT O4 1 P1 CONECT O5 2 P1 H4 CONECT O6 2 P1 H5 CONECT C2 3 C4 C8 H6 CONECT C3 3 C5 C8 H7 CONECT C4 3 C2 C9 H8 CONECT C5 3 C3 C9 H9 CONECT N 3 C1 C6 H2 CONECT O7 2 C8 P1 CONECT C6 3 O2 N C10 CONECT C 3 O C11 OXT CONECT C8 3 C2 C3 O7 CONECT C9 3 C4 C5 C12 CONECT C10 4 C6 C11 C12 H10 CONECT C11 4 C C10 C12 H11 CONECT C12 4 C9 C10 C11 H12 CONECT P1 4 O4 O5 O6 O7 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H15 1 C1 CONECT H3 1 C1 CONECT H4 1 O5 CONECT H5 1 O6 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C1 CONECT H2 1 N END HET AY0 35 HETNAM AY0 (1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)pheny HETNAM 2 AY0 l]cyclopropanecarboxylic acid FORMUL AY0 C12 H14 N1 O7 P1 RESIDUE AY1 82 CONECT C1 3 N1 O1 H1 CONECT C2 3 C3 C7 N1 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT O5 2 C12 HO5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 O2 CONECT C8 4 C6 N2 O3 H8 CONECT C9 4 N2 C10 C17 H9 CONECT O9 1 C24 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 O5 C13 O4 H12 CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 C13 C15 O8 H14 CONECT C4 3 C3 C5 H4 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C8 C9 HN2 CONECT O1 1 C1 CONECT O2 2 C7 HO2 CONECT O3 2 C8 HO3 CONECT C10 4 C9 C11 O4 H10 CONECT O4 2 C12 C10 CONECT O6 2 C15 C17 CONECT C15 4 C14 O6 C16 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C9 O6 O7 H17 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT O7 2 C17 HO7 CONECT O8 2 C14 C24 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 O9 O8 C25 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO7 1 O7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET AY1 82 HETNAM AY1 ANTIMYCIN A1 FORMUL AY1 C27 H44 N2 O9 RESIDUE AY9 18 CONECT C1 4 C2 O5 H11C H12C CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O2 1 C2 CONECT O3 2 C3 H3 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H4 1 C4 CONECT H3 1 O3 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET AY9 18 HETNAM AY9 Ascopyrone M FORMUL AY9 C6 H8 O4 RESIDUE AYA 18 CONECT N 3 CA CT H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CT 3 N OT CM CONECT OT 1 CT CONECT CM 4 CT HM1 HM2 HM3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET AYA 18 HETNAM AYA N-ACETYLALANINE FORMUL AYA C5 H9 N1 O3 RESIDUE AYB 70 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 CAJ HAA HAAA HAAB CONECT CAJ 4 CAA CAO HAJ HAJA CONECT CAO 4 CAJ OAW HAO HAOA CONECT OAW 2 CAO CBA CONECT CBA 3 OAW OAD NAV CONECT OAD 1 CBA CONECT NAV 3 CBA CAP HNAV CONECT CAP 4 NAV CAM HAP HAPA CONECT CAM 4 CAP CAN HAM HAMA CONECT CAN 4 CAM CB HAN HANA CONECT CB 4 CAN CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA HN HNA CONECT C 3 CA O OAY CONECT O 1 C CONECT OAY 2 C PBL CONECT PBL 4 OAY OAI OAF O5' CONECT OAI 1 PBL CONECT OAF 2 PBL HOAF CONECT O5' 2 PBL C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN6 HN6A CONECT H8 1 C8 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAV 1 NAV CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HOAF 1 OAF CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET AYB 70 HETSYN AYB NE-ALLYLOXYCARBONYL-L-LYSINE-5'-ADENOSINE MONOPHOSPHATE HETNAM AYB 5'-O-[(S)-({(2S)-2-amino-6-[(propoxycarbonyl)amino]hexa HETNAM 2 AYB noyl}oxy)(hydroxy)phosphoryl]adenosine FORMUL AYB C20 H32 N7 O10 P1 RESIDUE AYC 26 CONECT OAD 1 CAQ CONECT CAQ 3 OAD CAB NAP CONECT CAB 4 CAQ HAB1 HAB2 HAB3 CONECT NAP 3 CAQ CAR HAP CONECT CAR 4 NAP CAA CAU HAR CONECT CAA 4 CAR HAA1 HAA2 HAA3 CONECT CAU 3 CAR CAM OXT CONECT CAM 4 CAU CAL HAM1 HAM2 CONECT CAL 4 CAM CAS HAL1 HAL2 CONECT CAS 3 CAL OAG OAE CONECT OAG 2 CAS HAG CONECT OAE 1 CAS CONECT OXT 1 CAU CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAP 1 NAP CONECT HAR 1 CAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAG 1 OAG END HET AYC 26 HETSYN AYC (5R)-5-ACETAMIDO-4-OXO-HEXANOIC ACID HETNAM AYC ALAREMYCIN 2 FORMUL AYC C8 H13 N1 O4 RESIDUE AYD 44 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C4 HN3 CONECT C5 3 C4 C6 H5 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B END HET AYD 44 HETNAM AYD 4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PEN HETNAM 2 AYD T-3-ENYL DIPHOSPHATE FORMUL AYD C11 H20 N4 O7 P2 RESIDUE AYE 11 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 H3 H3A CONECT C1 4 C2 N1 H1 H1A CONECT N1 3 C1 HN1 HN1A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 END HET AYE 11 HETSYN AYE ALLYLAMINE HETNAM AYE prop-2-en-1-amine FORMUL AYE C3 H7 N1 RESIDUE AYG 36 CONECT CA1 4 CB1 C1 N1 HA1 CONECT CA2 3 CB2 C2 N2 CONECT CA3 4 C3 N3 HA31 HA32 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C1 3 CA1 N2 N3 CONECT N1 3 CA1 HN11 H2 CONECT C2 3 CA2 O2 N3 CONECT N2 2 CA2 C1 CONECT O2 1 C2 CONECT C3 3 CA3 O3 OXT CONECT N3 3 CA3 C1 C2 CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HA1 1 CA1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HN11 1 N1 CONECT H2 1 N1 CONECT HXT 1 OXT END HET AYG 36 HETSYN AYG PEPTIDE DERIVED CHROMOPHORE HETNAM AYG [(4E)-2-[(1S)-1-AMINOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5- HETNAM 2 AYG OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL AYG C14 H15 N3 O4 RESIDUE AYH 83 CONECT N1 3 C3 C49 HN1 CONECT C3 4 N1 C5 C35 H3 CONECT C5 4 C3 O7 C9 H5 CONECT O7 2 C5 HO7 CONECT C9 4 C5 C12 H9 H9A CONECT C12 4 C9 C14 C18 H12 CONECT C14 4 C12 H14 H14A H14B CONECT C18 3 C12 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C22 HN20 CONECT C22 4 N20 C25 H22 H22A CONECT C25 4 C22 C28 H25 H25A CONECT C28 4 C25 C31 H28 H28A CONECT C31 4 C28 H31 H31A H31B CONECT C35 4 C3 C38 H35 H35A CONECT C38 3 C35 C39 C47 CONECT C39 3 C38 C41 H39 CONECT C41 3 C39 C43 H41 CONECT C43 3 C41 C45 H43 CONECT C45 3 C43 C47 H45 CONECT C47 3 C38 C45 H47 CONECT C49 3 N1 O50 C51 CONECT O50 1 C49 CONECT C51 4 C49 C53 C64 H51 CONECT C53 4 C51 C56 H53 H53A CONECT C56 4 C53 C58 C67 H56 CONECT C58 4 C56 C61 H58 H58A CONECT C61 4 C58 C64 H61 H61A CONECT C64 4 C51 C61 H64 H64A CONECT C67 4 C56 N68 C76 C80 CONECT N68 3 C67 C70 HN68 CONECT C70 3 N68 O71 C72 CONECT O71 1 C70 CONECT C72 4 C70 H72 H72A H72B CONECT C76 4 C67 H76 H76A H76B CONECT C80 4 C67 H80 H80A H80B CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H56 1 C56 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT HN68 1 N68 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H72B 1 C72 CONECT H76 1 C76 CONECT H76A 1 C76 CONECT H76B 1 C76 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H80B 1 C80 END HET AYH 83 HETSYN AYH (1R,3S)-3-(1-Acetylamino-1-methyl-ethyl)-cyclohexanecar HETSYN 2 AYH boxylic acid ((1S,2S,4R)-1-benzyl-4-butylcarbamoyl-2-hy HETSYN 3 AYH droxy-pentyl)-amide HETNAM AYH (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R) HETNAM 2 AYH -1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl HETNAM 3 AYH ]cyclohexanecarboxamide FORMUL AYH C29 H47 N3 O4 RESIDUE AYI 69 CONECT CAB 4 NAT HAB HABA H31 CONECT OAH 1 CAZ CONECT OAJ 1 CBB CONECT OAK 1 PBK CONECT OAL 2 PBK HOAL CONECT OAM 2 PBK HOAM CONECT CAN 3 CAP CBC HAN CONECT CAO 3 CAQ CBC HAO CONECT CAP 3 CAN CBD HAP CONECT CAQ 3 CAO CBD HAQ CONECT NAT 3 CAB CAZ H32 CONECT OAW 2 CBC PBK CONECT CAZ 3 OAH NAT CBH CONECT CBB 3 OAJ CBI NAV CONECT CBC 3 CAN CAO OAW CONECT CBD 3 CAP CAQ CBJ CONECT CBH 4 CAZ CBI CBJ HBH CONECT CBI 4 CBB CBH CBJ HBI CONECT CBJ 4 CBD CBH CBI HBJ CONECT PBK 4 OAK OAL OAM OAW CONECT CAA 4 CAR HAA HAAA HAAB CONECT OAI 1 CBA CONECT CAR 4 CAA CBE HAR HARA CONECT CAC 4 CBE HAC HACA HACB CONECT NAV 3 CBB CBG HNAV CONECT CBA 3 OAI CBG N CONECT CBE 4 CAR CAC CBG HBE CONECT CBG 4 NAV CBA CBE HBG CONECT C 3 O CA NAE CONECT N 3 CBA CA HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 ND2 CONECT NAE 3 C HNAE HNAA CONECT OD1 1 CG CONECT ND2 3 CG HND2 HNDA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HOAL 1 OAL CONECT HOAM 1 OAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT H31 1 CAB CONECT H32 1 NAT CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAV 1 NAV CONECT HBE 1 CBE CONECT HBG 1 CBG CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HND2 1 ND2 CONECT HNDA 1 ND2 END HET AYI 69 HETNAM AYI (1R,2S,3R,1S',1S")Phosphoric acid mono(4-{2-[1-(1,2-dic HETNAM 2 AYI arbamoylethylcarbamoyl)-3-carbamoylpropylcarbamoyl]-3-m HETNAM 3 AYI ethylcarbamoylcyclopropyl}phenyl) ester FORMUL AYI C22 H32 N5 O9 P1 RESIDUE AYL 57 CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT O1P 2 P HO1P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2P 2 P CAR CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 1 P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT CAC 3 CAD CAS OBF CONECT CAD 3 CAC CAJ HAD CONECT CAH 3 CAK CAS HAH CONECT CAJ 3 CAD CAK HAJ CONECT CAK 3 CAH CAJ CAP CONECT CAP 4 CAK CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 O2P CAQ HAR HARA CONECT CAS 3 CAC CAH HAS CONECT OBF 2 CAC HOBF CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HOBF 1 OBF END HET AYL 57 HETNAM AYL 5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl HETNAM 2 AYL }adenosine FORMUL AYL C19 H24 N5 O8 P1 RESIDUE AYM 44 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 N03 C07 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 H04 CONECT C05 3 C04 C06 C08 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 H07 CONECT C08 3 C05 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 C14 CONECT C13 4 N12 H131 H132 H133 CONECT C14 4 N12 C15 H141 H142 CONECT C15 3 C14 C16 N19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 C24 CONECT N19 3 C15 C18 C20 CONECT C20 4 N19 H201 H202 H203 CONECT C21 3 C17 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET AYM 44 HETNAM AYM 3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL- HETNAM 2 AYM 2-YL)METHYL]ACRYLAMIDE FORMUL AYM C19 H20 N4 O1 RESIDUE AYQ 67 CONECT CAA 4 NAU HAA HAAA H28 CONECT OAI 1 CBC CONECT OAJ 1 CBD CONECT OAM 1 PBL CONECT OAK 2 PBL HOAK CONECT OAL 2 PBL HOAL CONECT CAN 3 CAP CBE HAN CONECT CAO 3 CAQ CBE HAO CONECT CAP 3 CAN CBF HAP CONECT CAQ 3 CAO CBF HAQ CONECT NAU 3 CAA CBC H29 CONECT OAX 2 CBE PBL CONECT CBC 3 OAI NAU CBI CONECT CBD 3 OAJ CBJ N CONECT CBE 3 CAN CAO OAX CONECT CBF 3 CAP CAQ CBK CONECT CBI 4 CBC CBJ CBK HBI CONECT CBJ 4 CBD CBI CBK HBJ CONECT CBK 4 CBF CBI CBJ HBK CONECT PBL 4 OAM OAK OAL OAX CONECT N 3 CBD CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O NAV CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HNE2 HNEA CONECT NAV 3 C CBH HNAV CONECT CBH 4 NAV CBA CAT HBH CONECT CBA 3 CBH OAG NAD CONECT OAG 1 CBA CONECT CAT 4 CBH CAZ HAT HATA CONECT CAZ 3 CAT OAF NAC CONECT OAF 1 CAZ CONECT NAC 3 CAZ HNAC HNAA CONECT NAD 3 CBA HNAD HNAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT H28 1 CAA CONECT H29 1 NAU CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HNE2 1 NE2 CONECT HNEA 1 NE2 CONECT HNAV 1 NAV CONECT HBH 1 CBH CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD END HET AYQ 67 HETNAM AYQ N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonoox HETNAM 2 AYQ y)phenyl]cyclopropyl}carbonyl)-D-glutaminyl-D-aspartami HETNAM 3 AYQ de FORMUL AYQ C21 H29 N6 O10 P1 RESIDUE AYX 35 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 N16 CONECT C13 3 C12 C14 H113 CONECT C14 3 C13 C15 H114 CONECT C15 3 C10 C14 H115 CONECT N16 3 C12 O16 O17 CONECT O16 1 N16 CONECT O17 1 N16 CONECT H111 1 C11 CONECT HN1 1 N1 CONECT H113 1 C13 CONECT H114 1 C14 CONECT H115 1 C15 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HN1A 1 N1 END HET AYX 35 HETNAM AYX 4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide FORMUL AYX C13 H12 N4 O5 S1 RESIDUE AZ0 90 CONECT C11 3 O11 O2 N CONECT O11 1 C11 CONECT O2 2 C11 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 NAL CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD11 CD21 HG1 CONECT CD11 4 CG1 HD14 HD15 HD16 CONECT CD21 4 CG1 HD24 HD25 HD26 CONECT OAE 1 CAD CONECT CAD 3 OAE OAC CAF CONECT OAC 2 CAD CAB CONECT CAB 4 OAC CAA HAB HABA CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAF 4 CAD OAJ CAG HAF CONECT OAJ 2 CAF HOAJ CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 3 CAG OAI NAK CONECT OAI 1 CAH CONECT NAK 3 CAH NAL CAN CONECT NAL 3 C1 NAK HNAA CONECT CAN 4 NAK CAO HAN HANA CONECT CAO 4 CAN CAP CAM HAO CONECT CAP 4 CAO HAP HAPA HAPB CONECT CAM 4 CAO HAM HAMA HAMB CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG1 1 CG1 CONECT HD14 1 CD11 CONECT HD15 1 CD11 CONECT HD16 1 CD11 CONECT HD24 1 CD21 CONECT HD25 1 CD21 CONECT HD26 1 CD21 CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HOAJ 1 OAJ CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HNAA 1 NAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM END HET AZ0 90 HETNAM AZ0 ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl HETNAM 2 AZ0 )-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazape HETNAM 3 AZ0 ntadecan-15-oate FORMUL AZ0 C30 H48 N4 O8 RESIDUE AZ1 29 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O3 O4 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O3 1 C9 CONECT O4 2 C9 HO4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO1 1 O1 CONECT HO4 1 O4 END HET AZ1 29 HETNAM AZ1 AZELAIC ACID FORMUL AZ1 C9 H16 O4 RESIDUE AZ2 52 CONECT C1 3 C2 C19 C26 CONECT C2 4 C1 C5 H21 H22 CONECT C5 4 C2 O7 C15 H51 CONECT O7 2 C5 C8 CONECT C8 4 O7 C11 H81 H82 CONECT C11 4 C8 H111 H112 H113 CONECT C15 3 C5 O16 O18 CONECT O16 2 C15 H161 CONECT O18 1 C15 CONECT C19 3 C1 C21 H191 CONECT C21 3 C19 C23 H211 CONECT C23 3 C21 C24 O28 CONECT C24 3 C23 C26 H241 CONECT C26 3 C1 C24 H261 CONECT O28 2 C23 C29 CONECT C29 4 O28 C32 H291 H292 CONECT C32 4 C29 C35 H321 H322 CONECT C35 3 C32 C36 C43 CONECT C36 3 C35 C38 H361 CONECT C38 3 C36 C40 H381 CONECT C40 3 C38 C41 O45 CONECT C41 3 C40 C43 H411 CONECT C43 3 C35 C41 H431 CONECT O45 2 C40 S46 CONECT S46 4 O45 C47 O51 O52 CONECT C47 4 S46 H471 H472 H473 CONECT O51 1 S46 CONECT O52 1 S46 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H51 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H161 1 O16 CONECT H191 1 C19 CONECT H211 1 C21 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H361 1 C36 CONECT H381 1 C38 CONECT H411 1 C41 CONECT H431 1 C43 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET AZ2 52 HETSYN AZ2 AZ 242 HETNAM AZ2 (2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL}ET HETNAM 2 AZ2 HOXY)PHENYL]PROPANOIC ACID FORMUL AZ2 C20 H24 O7 S1 RESIDUE AZ3 55 CONECT N2 3 C7 H1 H2 CONECT C7 3 N2 N1 C3 CONECT N1 2 C7 H3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H4 CONECT C1 3 C2 C6 H5 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C1 C5 O1 CONECT O1 2 C6 C8 CONECT C8 4 O1 C9 H8 H9 CONECT C9 4 C8 C10 H10 H11 CONECT C10 4 C9 C11 H12 H13 CONECT C11 4 C10 C12 H14 H15 CONECT C12 4 C11 C13 H16 H17 CONECT C13 4 C12 C14 H18 H19 CONECT C14 4 C13 O2 H20 H21 CONECT O2 2 C14 C15 CONECT C15 3 O2 C16 C20 CONECT C16 3 C15 C17 H22 CONECT C17 3 C16 C18 H23 CONECT C20 3 C15 C19 H24 CONECT C19 3 C20 C18 H25 CONECT C18 3 C17 C19 C21 CONECT C21 3 C18 N3 N4 CONECT N3 2 C21 H26 CONECT N4 3 C21 H27 H28 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 C2 CONECT H5 1 C1 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C20 CONECT H25 1 C19 CONECT H26 1 N3 CONECT H27 1 N4 CONECT H28 1 N4 END HET AZ3 55 HETNAM AZ3 4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide FORMUL AZ3 C21 H28 N4 O2 RESIDUE AZ4 59 CONECT C1 3 N1 O2 H1 CONECT C2 4 C3 C9 N1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT O4 1 S1 CONECT O5 2 C16 C17 CONECT N6 2 C14 C15 CONECT C7 3 C8 C6 F1 CONECT C8 3 C7 N3 H5 CONECT C9 4 C2 S1 H6 H7 CONECT C10 4 C11 N4 H8 H9 CONECT C11 4 C10 N5 H10 H11 CONECT C12 4 C13 N5 H12 H13 CONECT C13 4 C12 N4 H14 H15 CONECT C14 3 N6 N5 N7 CONECT C15 3 N6 C16 H16 CONECT C16 3 O5 C15 C19 CONECT C19 3 C16 N7 H17 CONECT O1 2 N1 H18 CONECT N1 3 C1 C2 O1 CONECT O2 1 C1 CONECT C4 4 C3 C5 H19 H20 CONECT C5 3 C4 N2 N3 CONECT N2 2 C5 C6 CONECT C6 3 C7 N2 H21 CONECT F1 1 C7 CONECT N3 2 C8 C5 CONECT S1 4 O4 C9 O3 N4 CONECT O3 1 S1 CONECT N4 3 C10 C13 S1 CONECT N5 3 C11 C12 C14 CONECT C17 4 O5 C18 H22 H23 CONECT C18 4 C17 F2 F3 F4 CONECT F2 1 C18 CONECT F3 1 C18 CONECT F4 1 C18 CONECT N7 2 C14 C19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C15 CONECT H17 1 C19 CONECT H18 1 O1 CONECT H19 1 C4 CONECT H20 1 C4 CONECT H21 1 C6 CONECT H22 1 C17 CONECT H23 1 C17 END HET AZ4 59 HETNAM AZ4 N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trif HETNAM 2 AZ4 luoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)buta HETNAM 3 AZ4 n-2-yl]-N-hydroxyformamide FORMUL AZ4 C19 H23 F4 N7 O5 S1 RESIDUE AZ5 38 CONECT C3 3 C2 C4 H3 CONECT C19 3 C20 N18 H19 CONECT C21 3 C20 N22 H21 CONECT C10 3 C9 N11 H10 CONECT C20 3 C19 C21 F23 CONECT C9 3 C10 C8 CL2 CONECT C2 3 C3 C1 N6 CONECT C4 3 C3 N5 N7 CONECT C8 3 C9 N13 N7 CONECT C17 3 C15 N18 N22 CONECT C12 3 N11 N13 N14 CONECT C1 4 C2 H11C H12C H13C CONECT C16 4 C15 H161 H162 H163 CONECT C15 4 C17 C16 N14 H15 CONECT N18 2 C19 C17 CONECT N22 2 C21 C17 CONECT N11 2 C10 C12 CONECT N13 2 C8 C12 CONECT N5 3 C4 N6 H5 CONECT N6 2 C2 N5 CONECT N7 3 C4 C8 H7 CONECT N14 3 C12 C15 H14 CONECT F23 1 C20 CONECT CL2 1 C9 CONECT H3 1 C3 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H10 1 C10 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H5 1 N5 CONECT H7 1 N7 CONECT H15 1 C15 CONECT H14 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET AZ5 38 HETNAM AZ5 5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-( HETNAM 2 AZ5 5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE FORMUL AZ5 C14 H14 Cl1 F1 N8 RESIDUE AZ6 57 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 N6 C21 CONECT C3 4 C2 S1 H4 H5 CONECT O4 1 C20 CONECT O5 1 C21 CONECT N6 3 C2 C20 H6 CONECT C7 4 N1 C6 H7 H8 CONECT C8 3 N2 N3 N5 CONECT C9 3 C10 N3 H9 CONECT C10 3 C9 C19 O3 CONECT C11 4 C12 O3 H10 H11 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 C18 CONECT C19 3 C10 N5 H15 CONECT C20 3 O4 N6 N7 CONECT C21 3 C2 O5 N7 CONECT S1 4 C3 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 C7 S1 C4 CONECT C4 4 N1 C5 H16 H17 CONECT C5 4 C4 N2 H18 H19 CONECT N2 3 C8 C5 C6 CONECT C6 4 C7 N2 H20 H21 CONECT N3 2 C8 C9 CONECT O3 2 C10 C11 CONECT C17 2 C16 N4 CONECT N4 1 C17 CONECT C18 3 C12 C16 H22 CONECT N5 2 C8 C19 CONECT N7 3 C20 C21 H23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 N6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C19 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C5 CONECT H19 1 C5 CONECT H20 1 C6 CONECT H21 1 C6 CONECT H22 1 C18 CONECT H23 1 N7 END HET AZ6 57 HETNAM AZ6 3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]m HETNAM 2 AZ6 ethyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl HETNAM 3 AZ6 ]benzonitrile FORMUL AZ6 C21 H23 N7 O5 S1 RESIDUE AZ7 37 CONECT CL6 1 C5 CONECT C5 3 CL6 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 CL5 C2 CONECT CL5 1 C1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N9 C2 CONECT N9 2 C3 C8 CONECT C8 3 N9 N7 C10 CONECT N7 3 C8 C2 H7 CONECT C2 3 C1 C3 N7 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C19 C12 H11 CONECT C19 4 C11 C20 H191 H192 CONECT C20 3 C19 O22 O21 CONECT O22 1 C20 CONECT O21 2 C20 H21 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 CL9 C14 CONECT CL9 1 C15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 O21 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 END HET AZ7 37 HETNAM AZ7 (3S)-3-(4-CHLOROPHENYL)-4-(5,7-DICHLORO-1H-BENZIMIDAZOL HETNAM 2 AZ7 -2-YL)BUTANOIC ACID FORMUL AZ7 C17 H13 Cl3 N2 O2 RESIDUE AZA 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 N8 CONECT N8 2 N7 N9 CONECT N9 3 C4 N8 HN9 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN9 1 N9 END HET AZA 14 HETNAM AZA 8-AZAXANTHINE FORMUL AZA C4 H3 N5 O2 RESIDUE AZB 34 CONECT C1 4 C17 H1 H1A H1B CONECT N1 2 N2 C13 CONECT O1 2 C6 HO1 CONECT N2 2 N1 C9 CONECT C3 4 C17 H3 H3A H3B CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 O1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 C4 C8 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 N1 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 C1 C3 C16 H17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 END HET AZB 34 HETNAM AZB 4-{(E)-[4-(propan-2-yl)phenyl]diazenyl}phenol FORMUL AZB C15 H16 N2 O1 RESIDUE AZC 34 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 C9 O8 CONECT C9 4 C8 H91 H92 H93 CONECT O8 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET AZC 34 HETNAM AZC N-ACETYL-N'-BETA-D-GLUCOPYRANOSYL UREA FORMUL AZC C9 H16 N2 O7 RESIDUE AZD 42 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 2 C3' N4' CONECT N4' 2 N3' N5' CONECT N5' 1 N4' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H6 1 C6 END HET AZD 42 HETNAM AZD 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-DIPHOSPHATE FORMUL AZD C10 H15 N5 O10 P2 RESIDUE AZE 50 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET AZE 50 HETNAM AZE ALL-TRANS AXEROPHTHENE FORMUL AZE C20 H30 RESIDUE AZF 22 CONECT O4 2 C4 H4 CONECT C4 4 O4 C3 C5 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 N H2C1 H2C2 CONECT N 3 C2 N2 H CONECT C5 4 C4 C6 N2 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT N2 3 N C5 H2 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HB 1 O3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H 1 N CONECT H2 1 N2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET AZF 22 HETNAM AZF AZAFAGOMINE FORMUL AZF C5 H12 N2 O3 RESIDUE AZG 15 CONECT C4 3 N3 C5 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C6 HO6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 N8 HN7 CONECT N8 2 N7 N9 CONECT N9 2 C4 N8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO6 1 O6 CONECT HN7 1 N7 END HET AZG 15 HETSYN AZG 8-AZAGUANINE HETNAM AZG 5-AMINO-1H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL FORMUL AZG C4 H4 N6 O1 RESIDUE AZH 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB ND HG1C HG2C CONECT ND 2 CG NE CONECT NE 2 ND NZ CONECT NZ 2 NE HZ CONECT C 3 CA O OX0 CONECT O 1 C CONECT OX0 2 C HX0 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HZ 1 NZ CONECT HX0 1 OX0 END HET AZH 19 HETNAM AZH AZIDOHOMOALANINE FORMUL AZH C4 H9 N4 O2 1+ RESIDUE AZI 3 CONECT N1 1 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 END HET AZI 3 HETNAM AZI AZIDE ION FORMUL AZI N3 1- RESIDUE AZJ 59 CONECT CAA 4 CAO H1 H2 H3 CONECT CAB 4 CAZ H4 H5 H6 CONECT NAC 1 CAH CONECT OAD 1 CAX CONECT OAE 1 CAY CONECT OAF 1 SBG CONECT OAG 1 SBG CONECT CAH 2 NAC CBB CONECT CAI 3 CAJ CAK H7 CONECT CAJ 3 CAI CAL H8 CONECT CAK 3 CAI CAM H9 CONECT CAL 3 CAJ CBA H10 CONECT CAM 3 CAK CBA H11 CONECT CAN 3 CBB CBC H12 CONECT CAO 4 CAA OAW H13 H14 CONECT CAP 4 CAR CBE H15 H16 CONECT CAQ 4 CAS CBE H17 H18 CONECT CAR 4 CAP NBF H19 H20 CONECT CAS 4 CAQ NBF H21 H22 CONECT CAT 4 CBA SBG H23 H24 CONECT NAU 2 CAZ CBD CONECT NAV 3 CAX SBG H25 CONECT OAW 2 CAO CAY CONECT CAX 3 OAD NAV CBE CONECT CAY 3 OAE OAW CBC CONECT CAZ 3 CAB NAU CBC CONECT CBA 3 CAL CAM CAT CONECT CBB 3 CAH CAN CBD CONECT CBC 3 CAN CAY CAZ CONECT CBD 3 NAU CBB NBF CONECT CBE 4 CAP CAQ CAX H26 CONECT NBF 3 CAR CAS CBD CONECT SBG 4 OAF OAG CAT NAV CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAI CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 CAL CONECT H11 1 CAM CONECT H12 1 CAN CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAP CONECT H16 1 CAP CONECT H17 1 CAQ CONECT H18 1 CAQ CONECT H19 1 CAR CONECT H20 1 CAR CONECT H21 1 CAS CONECT H22 1 CAS CONECT H23 1 CAT CONECT H24 1 CAT CONECT H25 1 NAV CONECT H26 1 CBE END HET AZJ 59 HETNAM AZJ ethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5 HETNAM 2 AZJ -cyano-2-methylpyridine-3-carboxylate FORMUL AZJ C23 H26 N4 O5 S1 RESIDUE AZK 25 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 2 CE NZ2 CONECT NZ2 2 NZ NZ3 CONECT NZ3 1 NZ2 CONECT C 4 CA O HC1 HC2 CONECT O 2 C HO CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HC1 1 C CONECT HC2 1 C CONECT HO 1 O END HET AZK 25 HETSYN AZK EPSILON-AZIDO-LYSINE HETNAM AZK (S)-2-AMINO-6-AZIDOHEXANOIC ACID FORMUL AZK C6 H14 N4 O1 RESIDUE AZL 63 CONECT C23 3 O23 O24 N9 CONECT O23 1 C23 CONECT O24 2 C23 C24 CONECT C24 4 O24 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT N9 3 C23 C15 HN9 CONECT C15 4 N9 C14 C16 H15 CONECT C14 3 C15 O14 N8 CONECT O14 1 C14 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C22 3 C17 C21 H22 CONECT C19 3 C18 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT N8 3 C14 C9 C12 CONECT C9 4 N8 C8 C10 H9 CONECT C8 3 C9 O8 N7 CONECT O8 1 C8 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 N8 C11 H121 H122 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 N7 HN6 CONECT N7 3 C8 N6 HN7 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN9 1 N9 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN7 1 N7 END HET AZL 63 HETNAM AZL 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE FORMUL AZL C21 H33 N5 O4 RESIDUE AZM 19 CONECT C1 3 N3 S1 S2 CONECT C2 3 N2 N4 S2 CONECT C3 3 C4 N4 O3 CONECT C4 4 C3 H41 H42 H43 CONECT N1 3 S1 HN11 HN12 CONECT N2 2 C2 N3 CONECT N3 2 C1 N2 CONECT N4 3 C2 C3 HN4 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 C3 CONECT S1 4 C1 N1 O1 O2 CONECT S2 2 C1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN4 1 N4 END HET AZM 19 HETNAM AZM 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL AZM C4 H6 N4 O3 S2 RESIDUE AZN 30 CONECT C2 3 C4 C5 C1 CONECT C3 3 C1 C6 C7 CONECT C4 3 C2 C8 C9 CONECT C5 3 C2 C10 O1 CONECT C8 3 C4 C6 O2 CONECT C9 3 C4 C13 H9 CONECT C10 3 C5 C13 O3 CONECT C11 3 C14 C6 H11 CONECT C12 3 C14 C7 H12 CONECT C14 3 C11 C12 H14 CONECT C13 3 C9 C10 S1 CONECT C1 3 C2 C3 O CONECT C6 3 C3 C8 C11 CONECT C7 3 C3 C12 H7 CONECT O6 2 S1 H6 CONECT O4 1 S1 CONECT O3 2 C10 H3 CONECT O1 2 C5 H1 CONECT O5 1 S1 CONECT O 1 C1 CONECT O2 1 C8 CONECT S1 4 C13 O6 O4 O5 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H6 1 O6 CONECT H3 1 O3 CONECT H1 1 O1 END HET AZN 30 HETNAM AZN ALIZARIN RED FORMUL AZN C14 H8 O7 S1 RESIDUE AZO 47 CONECT N1 1 C1 CONECT C1 2 N1 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 O1 CONECT O1 2 C7 C8 CONECT C8 3 O1 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N3 O2 CONECT N3 2 C10 C11 CONECT C11 3 N3 N2 H11 CONECT N2 2 C8 C11 CONECT O2 2 C10 C12 CONECT C12 3 O2 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 O3 O4 CONECT O3 1 C19 CONECT O4 2 C19 C20 CONECT C20 4 O4 H201 H202 H203 CONECT C21 3 C18 O5 H21 CONECT O5 2 C21 C22 CONECT C22 4 O5 H221 H222 H223 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET AZO 47 HETSYN AZO AZOXYSTROBIN HETNAM AZO METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY HETNAM 2 AZO }PHENYL)-3-METHOXYACRYLATE FORMUL AZO C22 H17 N3 O5 RESIDUE AZP 89 CONECT N 3 CAI CA HN CONECT CAI 3 N OAH OAL CONECT OAH 2 CAI CAG CONECT CAG 4 OAH CAE HAG1 HAG2 CONECT CAE 3 CAG CAD CAF CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAE CAA HAF CONECT OAL 1 CAI CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O NAS CONECT O 1 C CONECT NAS 3 C CAT HAS CONECT CAT 4 NAS CAV CAU HAT CONECT CAV 4 CAT CAW HAV1 HAV2 CONECT CAW 3 CAV CBF CBJ CONECT CBF 3 CAW CBG HBF CONECT CBG 3 CBF CBH HBG CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBH CBJ HBI CONECT CBJ 3 CAW CBI HBJ CONECT CAU 3 CAT OAY NAX CONECT OAY 1 CAU CONECT NAX 3 CAU NAZ HAX CONECT NAZ 3 NAX CBA CBK CONECT CBA 4 NAZ CBB HBA1 HBA2 CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 3 CBB NBE OBD CONECT NBE 3 CBC HBE1 HBE2 CONECT OBD 1 CBC CONECT CBK 3 NAZ OBL CBM CONECT OBL 1 CBK CONECT CBM 4 CBK CBO HBM1 HBM2 CONECT CBO 4 CBM OBN CBP HBO CONECT OBN 2 CBO HBN CONECT CBP 3 CBO OBQ OBR CONECT OBQ 1 CBP CONECT OBR 2 CBP CBS CONECT CBS 4 OBR CBT HBS1 HBS2 CONECT CBT 4 CBS HBT1 HBT2 HBT3 CONECT HN 1 N CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HAS 1 NAS CONECT HAT 1 CAT CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HAX 1 NAX CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBE1 1 NBE CONECT HBE2 1 NBE CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBO 1 CBO CONECT HBN 1 OBN CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBT3 1 CBT END HET AZP 89 HETNAM AZP (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14- HETNAM 2 AZP HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7 HETNAM 3 AZP ,10,11-TETRAAZAPENTADECAN-15-OATE FORMUL AZP C32 H43 N5 O9 RESIDUE AZQ 40 CONECT C1 3 C2 N3 O1 CONECT C2 4 C1 C3 C11 H2 CONECT C3 3 C2 N1 O2 CONECT N1 3 C3 C4 N3 CONECT C4 3 N1 N2 N4 CONECT N2 2 C4 C5 CONECT C5 3 N2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 N3 CONECT N3 3 C1 N1 C10 CONECT O1 1 C1 CONECT C11 4 C2 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 H131 H132 CONECT O2 1 C3 CONECT N4 3 C4 C14 C15 CONECT C14 4 N4 H141 H142 H143 CONECT C15 4 N4 H151 H152 H153 CONECT C16 4 C8 H161 H162 H163 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET AZQ 40 HETNAM AZQ AZAPROPAZONE FORMUL AZQ C16 H18 N4 O2 RESIDUE AZR 47 CONECT C7 4 C18 H7 H7A H7B CONECT S8 2 C25 C26 CONECT O9 1 C20 CONECT O10 1 C21 CONECT O11 2 N14 C23 CONECT N12 3 S17 C18 HN12 CONECT N13 3 C19 C21 HN13 CONECT N14 2 O11 C22 CONECT N15 2 C24 C26 CONECT N16 3 C26 HN16 HN1A CONECT S17 4 N12 O32 O33 O34 CONECT C18 4 C7 N12 C19 H18 CONECT C19 4 N13 C18 C20 H19 CONECT C20 3 O9 C19 H20 CONECT C21 3 O10 N13 C22 CONECT C22 3 N14 C21 C24 CONECT C23 4 O11 C27 C28 C29 CONECT C24 3 N15 C22 C25 CONECT C25 3 S8 C24 H25 CONECT C26 3 S8 N15 N16 CONECT C27 4 C23 H27 H27A H27B CONECT C28 4 C23 H28 H28A H28B CONECT C29 3 C23 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 HO31 CONECT O32 1 S17 CONECT O33 2 S17 HO33 CONECT O34 1 S17 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HN12 1 N12 CONECT HN13 1 N13 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO31 1 O31 CONECT HO33 1 O33 END HET AZR 47 HETSYN AZR AZTREONAM, open form HETNAM AZR 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S HETNAM 2 AZR )-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino HETNAM 3 AZR }oxy)-2-methylpropanoic acid FORMUL AZR C13 H19 N5 O8 S2 RESIDUE AZS 19 CONECT O 2 C HO CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB CH CONECT CH 3 OG CI OH CONECT CI 3 CH NJ HI CONECT NJ 2 CI NK CONECT NK 1 NJ CONECT OH 1 CH CONECT HO 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HI 1 CI END HET AZS 19 HETSYN AZS ASASERINE HETNAM AZS O-DIAZOACETYL-L-SERINE FORMUL AZS C5 H7 N3 O4 RESIDUE AZT 47 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 2 C3' N4' CONECT N4' 2 N3' N5' CONECT N5' 1 N4' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H6 1 C6 END HET AZT 47 HETNAM AZT 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE FORMUL AZT C10 H16 N5 O13 P3 RESIDUE AZV 69 CONECT C 3 O CA OXT CONECT N 3 CA CAZ HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CAA 4 NAB CAR SBC HAA CONECT NAB 3 CAA CAC CBA CONECT CAC 3 NAB OAD CAE CONECT OAD 1 CAC CONECT CAE 4 CAC CAF HAE HAEA CONECT CAF 4 CAE NAG CAH HAF CONECT NAG 3 CAF HNAG HNAA CONECT CAH 4 CAF CAI HAH HAHA CONECT CAI 3 CAH CAJ CAP CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ FAL CAM CONECT FAL 1 CAK CONECT CAM 3 CAK FAN CAO CONECT FAN 1 CAM CONECT CAO 3 CAM CAP HAO CONECT CAP 3 CAI CAO FAQ CONECT FAQ 1 CAP CONECT CAR 3 CAA OAS NAT CONECT OAS 1 CAR CONECT NAT 3 CAR CAU HNAT CONECT CAU 4 NAT CAW HAU HAUA CONECT CAV 3 CAW CBD HAV CONECT CAW 3 CAU CAV CAX CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 N CAY CBD CONECT CBA 4 NAB CBB HBA HBAA CONECT CBB 4 CBA SBC HBB HBBA CONECT SBC 2 CAA CBB CONECT CBD 3 CAV CAZ HBD CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HNAG 1 NAG CONECT HNAA 1 NAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAO 1 CAO CONECT HNAT 1 NAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBD 1 CBD CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HOXT 1 OXT END HET AZV 69 HETNAM AZV N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl) HETNAM 2 AZV butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}ph HETNAM 3 AZV enyl)-D-valine FORMUL AZV C26 H31 F3 N4 O4 S1 RESIDUE AZX 49 CONECT F29 1 C27 CONECT C27 4 F29 F30 F31 C24 CONECT F30 1 C27 CONECT F31 1 C27 CONECT C24 4 C27 O25 C26 C23 CONECT O25 2 C24 HO25 CONECT C26 4 C24 H261 H262 H263 CONECT C23 3 C24 O28 N22 CONECT O28 1 C23 CONECT N22 3 C23 C18 HN22 CONECT C18 3 N22 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C19 3 C18 CL1 C20 CONECT CL1 1 C19 CONECT C20 3 C19 C15 H20 CONECT C15 3 C16 C20 S12 CONECT S12 4 C15 O14 O15 C1 CONECT O14 1 S12 CONECT O15 1 S12 CONECT C1 3 S12 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 C7 CONECT C7 3 C4 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C11 C10 CONECT C11 4 N9 H111 H112 H113 CONECT C10 4 N9 H101 H102 H103 CONECT HO25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN22 1 N22 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET AZX 49 HETNAM AZX 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHY HETNAM 2 AZX LPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE FORMUL AZX C19 H18 Cl1 F3 N2 O5 S1 RESIDUE AZY 26 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HOH CONECT CE2 3 CD2 CZ N1 CONECT N1 2 CE2 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH END HET AZY 26 HETNAM AZY 3-AZIDO-L-TYROSINE FORMUL AZY C9 H10 N4 O3 RESIDUE AZZ 32 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 2 C3' N4' CONECT N4' 2 N3' N5' CONECT N5' 1 N4' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H5A H5AA H5AB CONECT C6 3 N1 C5 H6 CONECT HO5' 1 O5' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT H6 1 C6 END HET AZZ 32 HETSYN AZZ Azidothymidine; Zidovudine HETNAM AZZ 3'-azido-3'-deoxythymidine FORMUL AZZ C10 H13 N5 O4 RESIDUE B00 33 CONECT O 1 C1 CONECT C1 3 O N2 C2 CONECT N2 3 C1 C5 C4 CONECT C5 4 N2 H1 H2 H3 CONECT C4 3 N2 N3 N1 CONECT N3 3 C4 H4 H5 CONECT N1 2 C4 C3 CONECT C3 3 N1 C2 C6 CONECT C2 3 C1 C3 H6 CONECT C6 4 C3 C14 C7 H7 CONECT C14 4 C6 C7 H8 H9 CONECT C7 4 C6 C14 C8 H10 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H13 CONECT C10 3 C11 C9 H14 CONECT C9 3 C8 C10 H15 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 N3 CONECT H5 1 N3 CONECT H6 1 C2 CONECT H7 1 C6 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C7 CONECT H11 1 C13 CONECT H12 1 C12 CONECT H13 1 C11 CONECT H14 1 C10 CONECT H15 1 C9 END HET B00 33 HETNAM B00 2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimid HETNAM 2 B00 in-4(3H)-one FORMUL B00 C14 H15 N3 O1 RESIDUE B01 50 CONECT N21 3 C8 HN21 HN2A CONECT C8 4 N21 C9 C7 H8 CONECT C9 3 C8 O25 N22 CONECT O25 1 C9 CONECT C7 4 C8 C6 H7 H7A CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N22 3 C9 C10 C16 CONECT C10 4 N22 C11 C14 H10 CONECT C11 3 C10 O26 N23 CONECT O26 1 C11 CONECT C14 4 C10 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N22 C15 H16 H16A CONECT C12 4 C13 N23 H12 H12A CONECT C13 3 C12 C20 N24 CONECT C17 3 C18 N24 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 CL27 CONECT C20 3 C13 C19 H20 CONECT N23 3 C11 C12 HN23 CONECT N24 2 C13 C17 CONECT CL27 1 C19 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN23 1 N23 END HET B01 50 HETNAM B01 D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-proli HETNAM 2 B01 namide FORMUL B01 C20 H23 Cl1 N4 O2 RESIDUE B02 46 CONECT O 1 C1 CONECT C1 3 O N2 C2 CONECT N2 3 C1 C5 C4 CONECT C5 4 N2 H1 H2 H3 CONECT C4 3 N2 N3 N1 CONECT N3 3 C4 H4 H5 CONECT N1 2 C4 C3 CONECT C3 3 N1 C2 C6 CONECT C2 3 C1 C3 H6 CONECT C6 4 C3 C21 C7 H7 CONECT C21 4 C6 C7 H8 H9 CONECT C7 4 C6 C21 C8 H10 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 C14 CONECT C10 3 C11 C9 H13 CONECT C9 3 C8 C10 H14 CONECT C14 3 C11 C19 C15 CONECT C19 3 C14 C18 H15 CONECT C18 3 C19 C17 H16 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C20 C15 CONECT C20 4 C16 H18 H19 H20 CONECT C15 3 C14 C16 H21 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 N3 CONECT H5 1 N3 CONECT H6 1 C2 CONECT H7 1 C6 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C7 CONECT H11 1 C13 CONECT H12 1 C12 CONECT H13 1 C10 CONECT H14 1 C9 CONECT H15 1 C19 CONECT H16 1 C18 CONECT H17 1 C17 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C15 END HET B02 46 HETNAM B02 2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)c HETNAM 2 B02 yclopropyl]pyrimidin-4(3H)-one FORMUL B02 C21 H21 N3 O1 RESIDUE B03 50 CONECT N10 3 C8 HN10 HN1A CONECT C8 4 N10 C9 C7 H8 CONECT C9 3 C8 O12 N11 CONECT O12 1 C9 CONECT C7 4 C8 C4 H7 H7A CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C5 3 C4 C6 H5 CONECT C2 3 C3 C1 H2 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT N11 3 C9 C13 C14 CONECT C13 4 N11 C17 C15 H13 CONECT C17 3 C13 O28 N18 CONECT O28 1 C17 CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C14 H16 H16A CONECT C14 4 N11 C16 H14 H14A CONECT N18 3 C17 C19 HN18 CONECT C19 4 N18 C20 H19 H19A CONECT C20 3 C19 C22 N21 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N21 H25 CONECT N21 2 C20 C25 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET B03 50 HETNAM B03 D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide FORMUL B03 C20 H24 N4 O2 RESIDUE B04 54 CONECT N4 3 C3 HN4 HN4A CONECT C3 4 N4 C5 C2 H3 CONECT C5 3 C3 O7 N6 CONECT O7 1 C5 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 C8 C12 CONECT C8 3 C1 C9 H8 CONECT C12 3 C1 C11 H12 CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT N6 3 C5 C13 C21 CONECT C13 4 N6 C14 C19 H13 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT C19 4 C13 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N6 C20 H21 H21A CONECT N16 3 C14 C17 HN16 CONECT C17 4 N16 C18 H17 H17A CONECT C18 3 C17 C22 N26 CONECT C22 3 C18 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N26 H25 CONECT N26 3 C18 C25 C27 CONECT C27 4 N26 H27 H27A H27B CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET B04 54 HETNAM B04 D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-pr HETNAM 2 B04 olinamide FORMUL B04 C21 H27 N4 O2 1+ RESIDUE B07 31 CONECT B 3 C3 OT1 OT2 CONECT C3 4 B N4 H31C H32C CONECT N4 3 C3 C5 H4 CONECT O6 1 C5 CONECT C5 3 N4 O6 C7 CONECT C7 3 C5 C14 C8 CONECT C14 3 C7 O15 C13 CONECT O15 2 C14 C15 CONECT C15 4 O15 H151 H152 H153 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C7 C11 O9 CONECT O9 2 C8 C10 CONECT C10 4 O9 H101 H102 H103 CONECT OT1 2 B HT1 CONECT OT2 2 B HT2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HT1 1 OT1 CONECT H4 1 N4 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HT2 1 OT2 END HET B07 31 HETNAM B07 2,6 DIMETHOXYBENZAMIDOBORONIC ACID FORMUL B07 C10 H14 B1 N1 O5 RESIDUE B08 49 CONECT CAN 3 CAI CAW HAN CONECT CAI 3 CAN CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAO HAJ CONECT CAO 3 CAJ CAW HAO CONECT CAW 3 CAN CAO CAY CONECT CAY 3 CAW CAT CAQ CONECT CAT 3 CAY CAZ HAT CONECT CAQ 3 CAY CAL HAQ CONECT CAL 3 CAQ CAR HAL CONECT CAR 3 CAL CAZ HAR CONECT CAZ 3 CAT CAR CAX CONECT CAX 3 CAZ CAS CAP CONECT CAS 3 CAX CAV HAS CONECT CAP 3 CAX CAK HAP CONECT CAK 3 CAP CAM HAK CONECT CAM 3 CAK CAV HAM CONECT CAV 3 CAS CAM CAU CONECT CAU 4 CAV CBA HAU1 HAU2 CONECT CBA 4 CAU PBB PBC OAC CONECT PBB 4 CBA OAD OAE OAA CONECT OAD 1 PBB CONECT OAE 2 PBB HOAE CONECT OAA 2 PBB HOAA CONECT PBC 4 CBA OAF OAG OAB CONECT OAF 1 PBC CONECT OAG 2 PBC HOAG CONECT OAB 2 PBC HOAB CONECT OAC 2 CBA HOAC CONECT HAN 1 CAN CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAO 1 CAO CONECT HAT 1 CAT CONECT HAQ 1 CAQ CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HOAE 1 OAE CONECT HOAA 1 OAA CONECT HOAG 1 OAG CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET B08 49 HETSYN B08 [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YL)ETHANE-1,1-DIY HETSYN 2 B08 L]BIS(PHOSPHONIC ACID) HETNAM B08 (1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ET HETNAM 2 B08 HYL)-PHOSPHONIC ACID FORMUL B08 C20 H20 O7 P2 RESIDUE B09 21 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 O3 HN1 CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT O3 2 N1 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 O3 H7 H7A H7B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET B09 21 HETNAM B09 N-methoxybenzenesulfonamide FORMUL B09 C7 H9 N1 O3 S1 RESIDUE B0D 23 CONECT F1 1 CX1 CONECT F2 1 CX5 CONECT CX1 4 F1 CX2 OX5 HX1 CONECT CX2 4 CX1 OX2 CX3 HX2 CONECT OX2 2 CX2 HOX2 CONECT CX3 4 CX2 OX3 CX4 HX3 CONECT OX3 2 CX3 HOX3 CONECT CX4 4 CX3 OX4 CX5 HX4 CONECT OX4 2 CX4 HOX4 CONECT CX5 4 F2 CX4 OX5 CX6 CONECT OX5 2 CX1 CX5 CONECT CX6 4 CX5 OX6 HX6 HX6A CONECT OX6 2 CX6 HOX6 CONECT HX1 1 CX1 CONECT HX2 1 CX2 CONECT HOX2 1 OX2 CONECT HX3 1 CX3 CONECT HOX3 1 OX3 CONECT HX4 1 CX4 CONECT HOX4 1 OX4 CONECT HX6 1 CX6 CONECT HX6A 1 CX6 CONECT HOX6 1 OX6 END HET B0D 23 HETNAM B0D (2R,3S,4R,5R,6R)-2,6-difluoro-2-(hydroxymethyl)tetrahyd HETNAM 2 B0D ro-2H-pyran-3,4,5-triol FORMUL B0D C6 H10 F2 O5 RESIDUE B0R 46 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 N3 N9 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 N10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N8 O28 CONECT N8 3 C7 N9 HN8 CONECT N9 2 C2 N8 CONECT N10 3 C5 C11 HN10 CONECT C11 3 N10 C12 O13 CONECT C12 3 C11 C14 C18 CONECT O13 1 C11 CONECT C14 3 C12 C15 F20 CONECT C15 3 C14 C16 N21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C17 F19 CONECT F19 1 C18 CONECT F20 1 C14 CONECT N21 3 C15 S22 HN21 CONECT S22 4 N21 C23 O26 O27 CONECT C23 4 S22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT O26 1 S22 CONECT O27 1 S22 CONECT O28 2 C7 C29 CONECT C29 4 O28 H29 H29A H29B CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN10 1 N10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN21 1 N21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN8 1 N8 END HET B0R 46 HETNAM B0R 2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-y HETNAM 2 B0R l)-3-[(propylsulfonyl)amino]benzamide FORMUL B0R C17 H17 F2 N5 O4 S1 RESIDUE B0S 45 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C5 H8 H9 CONECT C5 4 C4 C6 H10 H11 CONECT C6 4 C5 C7 H12 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 4 C7 C9 H16 H17 CONECT C9 4 C8 C10 H18 H19 CONECT C10 4 C9 C11 H20 H21 CONECT C11 4 C10 C12 H22 H23 CONECT C12 4 C11 C13 H24 H25 CONECT C13 4 C12 B1 H26 H27 CONECT B1 3 C13 O2 O3 CONECT O2 2 B1 H28 CONECT O3 2 B1 H29 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C10 CONECT H21 1 C10 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C12 CONECT H25 1 C12 CONECT H26 1 C13 CONECT H27 1 C13 CONECT H28 1 O2 CONECT H29 1 O3 END HET B0S 45 HETNAM B0S tridecylboronic acid FORMUL B0S C13 H29 B1 O2 RESIDUE B0T 67 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C13 CONECT C8 3 C10 C12 C14 CONECT C9 3 C4 C7 C22 CONECT C10 3 C5 C8 C23 CONECT C11 3 C6 C12 O7 CONECT C12 3 C8 C11 O6 CONECT C13 3 C7 N1 O3 CONECT C14 3 C8 O1 O4 CONECT C15 3 C25 O2 O5 CONECT C16 4 C17 H7 H8 H9 CONECT C17 4 C16 C18 H10 H11 CONECT C18 4 C17 C19 N1 H12 CONECT C19 4 C18 H13 H14 H15 CONECT C20 4 C21 O6 H16 H17 CONECT C21 4 C20 C26 O7 H18 CONECT C22 4 C9 N2 H19 H20 CONECT C23 4 C10 N2 H21 H22 CONECT C24 4 N2 H23 H24 H25 CONECT C25 4 C15 C26 H26 H27 CONECT C26 4 C21 C25 H28 H29 CONECT N1 3 C13 C18 H30 CONECT N2 3 C22 C23 C24 CONECT O1 2 C14 H32 CONECT O2 1 C15 CONECT O3 1 C13 CONECT O4 1 C14 CONECT O5 2 C15 H33 CONECT O6 2 C12 C20 CONECT O7 2 C11 C21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C24 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H28 1 C26 CONECT H29 1 C26 CONECT H30 1 N1 CONECT H32 1 O1 CONECT H33 1 O5 END HET B0T 67 HETNAM B0T (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-m HETNAM 2 B0T ethyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihyd HETNAM 3 B0T ro-1,4-benzodioxine-5-carboxylic acid FORMUL B0T C26 H32 N2 O7 RESIDUE B10 83 CONECT N1 3 C2 C24 HN1 CONECT C2 3 N1 C10 C55 CONECT C10 3 C2 C12 H10 CONECT C12 3 C10 C19 C14 CONECT C55 3 C2 C18 O3 CONECT C18 3 C55 C19 N2 CONECT C19 3 C12 C18 H19 CONECT O3 2 C55 C13 CONECT C13 4 O3 H13 H13A H13B CONECT C14 4 C12 C15 C16 C17 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C14 H17 H17A H17B CONECT C24 3 N1 O1 N4 CONECT O1 1 C24 CONECT N4 3 C24 C25 HN4 CONECT C25 3 N4 C4 C8 CONECT C4 3 C25 C5 C26 CONECT C5 3 C4 C6 C29 CONECT C6 3 C5 C30 C11 CONECT C26 3 C4 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C5 C28 H29 CONECT C30 3 C6 C8 H30 CONECT C8 3 C25 C30 H8 CONECT C11 3 C6 C1 C9 CONECT C1 3 C11 C33 H1 CONECT C33 3 C1 C7 H33 CONECT C7 3 C33 N3 C3 CONECT N3 2 C7 C9 CONECT C9 3 C11 N3 H9 CONECT N2 3 C18 S1 HN2 CONECT S1 4 N2 O6 O7 C23 CONECT O6 1 S1 CONECT O7 1 S1 CONECT C23 4 S1 H23 H23A H23B CONECT C3 4 C7 N5 H3 H3A CONECT N5 3 C3 C31 C20 CONECT C31 4 N5 C21 H31 H31A CONECT C20 4 N5 C32 H20 H20A CONECT C21 4 C31 O2 H21 H21A CONECT C32 4 C20 O2 H32 H32A CONECT O2 2 C21 C32 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN4 1 N4 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H33 1 C33 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H32 1 C32 CONECT H32A 1 C32 END HET B10 83 HETNAM B10 N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmeth HETNAM 2 B10 yl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl} HETNAM 3 B10 methanesulfonamide FORMUL B10 C33 H39 N5 O5 S1 RESIDUE B11 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 HO7 CONECT C8 4 C5 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 S16 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C10 C14 H151 H152 CONECT S16 4 N13 N17 O18 O19 CONECT N17 3 S16 C20 H17 CONECT O18 1 S16 CONECT O19 1 S16 CONECT C20 3 N17 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 2 C22 C27 CONECT C27 3 O26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 F1 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT F1 1 C30 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 END HET B11 59 HETSYN B11 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)P HETSYN 2 B11 IPERIDINE-1-SULFONAMIDE HETNAM B11 N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO HETNAM 2 B11 ]PIPERIDINE-1-SULFONAMIDE FORMUL B11 C24 H26 F1 N3 O4 S1 RESIDUE B12 180 CONECT CO 4 N21 N22 N23 N24 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 4 N24 C1 C18 H91 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P HOP5 CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R HOR7 CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R HOR8 CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B C5M C6B CONECT C5M 4 C5B HM51 HM52 HM53 CONECT C6B 3 C5B C6M C7B CONECT C6M 4 C6B HM61 HM62 HM63 CONECT C7B 3 C8B C6B H7B CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT HOP5 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT HOR7 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HOR8 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT HM61 1 C6M CONECT HM62 1 C6M CONECT HM63 1 C6M CONECT H7B 1 C7B CONECT H91 1 C19 END HET B12 180 HETNAM B12 COBALAMIN FORMUL B12 C62 H89 Co1 N13 O14 P1 2+ RESIDUE B13 178 CONECT O5 1 P CONECT P 4 O5 O4 O2 O3 CONECT O4 2 P HO4 CONECT O2 2 P C3R CONECT C3R 4 O2 C4R C2R H3R CONECT C4R 4 C3R C5R O6R H4R CONECT C5R 4 C4R O8R H5R H1 CONECT O8R 2 C5R HO8R CONECT O6R 2 C4R C1R CONECT C1R 4 O6R N1B C2R H1R CONECT N1B 3 C1R C2B C8B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 N3B C4B C8B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B O5B C6B CONECT O5B 2 C5B HO5B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 N1B C9B C7B CONECT C2R 4 C3R C1R O7R H2R CONECT O7R 2 C2R HO7R CONECT O3 2 P C2P CONECT C2P 4 O3 C3P C1P H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT C1P 4 C2P N59 H1P1 H1P2 CONECT N59 3 C1P C57 HN59 CONECT C57 3 N59 O58 C56 CONECT O58 1 C57 CONECT C56 4 C57 C55 H561 H562 CONECT C55 4 C56 C17 H551 H552 CONECT C17 4 C55 C54 C18 C16 CONECT C54 4 C17 H541 H542 H543 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 N62 O63 CONECT N62 3 C61 H621 H622 CONECT O63 1 C61 CONECT C19 4 C18 C1 N24 H19 CONECT C1 4 C19 C2 C20 N21 CONECT C2 4 C1 C3 C26 C25 CONECT C3 4 C2 C4 C30 H3 CONECT C4 4 C3 C5 N21 H4 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 N33 O34 CONECT N33 3 C32 H331 H332 CONECT O34 1 C32 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 N29 O28 CONECT N29 3 C27 H291 H292 CONECT O28 1 C27 CONECT C25 4 C2 H251 H252 H253 CONECT C20 4 C1 H201 H202 H203 CONECT N21 3 C1 C4 CO CONECT N24 3 C19 CO C16 CONECT CO 4 N21 N24 N23 N22 CONECT C16 4 C17 N24 C15 H16 CONECT C15 3 C16 C53 C14 CONECT C53 4 C15 H531 H532 H533 CONECT C14 3 C15 N23 C13 CONECT N23 3 CO C14 C11 CONECT C13 4 C14 C48 C12 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 N52 O51 CONECT N52 3 C50 H521 H522 CONECT O51 1 C50 CONECT C12 4 C13 C46 C47 C11 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C11 4 N23 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N22 C8 CONECT N22 3 CO C9 C6 CONECT C8 4 C9 C41 C7 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 N45 O44 CONECT N45 3 C43 H451 H452 CONECT O44 1 C43 CONECT C7 4 C8 C6 C36 C37 CONECT C6 3 C5 N22 C7 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT HO4 1 O4 CONECT H3R 1 C3R CONECT H5R 1 C5R CONECT HO8R 1 O8R CONECT H1R 1 C1R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT HO5B 1 O5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H2R 1 C2R CONECT HO7R 1 O7R CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT HN59 1 N59 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H16 1 C16 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H4R 1 C4R CONECT H1 1 C5R END HET B13 178 HETNAM B13 5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE FORMUL B13 C60 H88 Co1 N13 O15 P1 RESIDUE B14 44 CONECT C1 3 C2 C8A F10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A F9 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A N6 N18 CONECT N6 2 C5 C7 CONECT C7 4 N6 N8 C11 C15 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 C1 C4A N8 CONECT F9 1 C4 CONECT F10 1 C1 CONECT C11 4 C7 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 C16 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C7 C14 H151 H152 CONECT C16 3 N13 O17 C19 CONECT O17 1 C16 CONECT N18 3 C5 H181 H182 CONECT C19 3 C16 C20 C24 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 END HET B14 44 HETSYN B14 AR-C102222 HETNAM B14 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPER HETNAM 2 B14 IDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE FORMUL B14 C19 H16 F2 N6 O1 RESIDUE B15 53 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT C16 3 C14 C15 H16 CONECT C10 3 C13 N9 O10 CONECT C11 3 C12 C13 H11 CONECT C12 3 C11 C15 H12 CONECT C13 3 C10 C11 C14 CONECT C14 3 C16 C13 H14 CONECT C15 3 C16 C12 C17 CONECT C17 4 C15 N18 H171 H172 CONECT C19 4 C20 N18 H191 H192 CONECT C20 3 C19 O3 O5 CONECT C21 4 C22 N18 H211 H212 CONECT C22 3 C21 O4 O6 CONECT N1 3 S HN11 HN12 CONECT N9 3 C8 C10 HN9 CONECT N18 3 C17 C19 C21 CONECT O1 1 S CONECT O2 1 S CONECT O10 1 C10 CONECT O3 2 C20 CU CONECT O4 2 C22 CU CONECT O5 1 C20 CONECT O6 1 C22 CONECT S 4 C4 N1 O1 O2 CONECT CU 2 O3 O4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN9 1 N9 END HET B15 53 HETNAM B15 [2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CAR HETNAM 2 B15 BONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER FORMUL B15 C20 H21 Cu1 N3 O7 S1 RESIDUE B16 34 CONECT P 4 O6 O1P O2P O3P CONECT P' 4 O1 O1X O2X O3X CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 P' C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 P C6 CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT O1X 2 P' HO1X CONECT O2X 1 P' CONECT O3X 2 P' HO3X CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT HO1X 1 O1X CONECT HO3X 1 O3X END HET B16 34 HETNAM B16 1,6-di-O-phosphono-beta-D-glucopyranose FORMUL B16 C6 H14 O12 P2 RESIDUE B17 54 CONECT S 4 N O1 O2 C4 CONECT N 3 S HN1 HN2 CONECT O1 1 S CONECT O2 1 S CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C8 H152 H153 CONECT C8 4 C15 N1 H81 H82 CONECT N1 3 C8 C11 C16 CONECT C11 4 N1 C14 H111 H112 CONECT C14 3 C11 O3 O4 CONECT O3 2 C14 CU1 CONECT O4 1 C14 CONECT C16 4 N1 C17 H161 H162 CONECT C17 3 C16 O5 O6 CONECT O5 2 C17 CU1 CONECT O6 1 C17 CONECT CU1 2 O3 O5 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 END HET B17 54 HETNAM B17 {1-[4-(AMINOSULFONYL)PHENYL]-11-[(CARBOXY-KAPPAO)METHYL HETNAM 2 B17 ]-1-OXO-5,8-DIOXA-2,11-DIAZATRIDECAN-13-OATO(2-)-KAPPAO HETNAM 3 B17 ~13~}COPPER FORMUL B17 C17 H23 Cu1 N3 O9 S1 RESIDUE B18 55 CONECT C01 3 C02 C06 C15 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 C05 N09 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 3 C03 C08 C10 CONECT C08 3 C07 N09 C13 CONECT N09 3 C04 C08 HN09 CONECT C10 4 C07 C11 C31 H10 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 HN12 CONECT C13 3 C08 N12 O14 CONECT O14 1 C13 CONECT C15 3 C01 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 3 N17 S19 N22 CONECT S19 2 C18 C20 CONECT C20 3 S19 C21 H20 CONECT C21 3 C20 N22 C23 CONECT N22 2 C18 C21 CONECT C23 3 C21 N24 O25 CONECT N24 3 C23 C26 HN24 CONECT O25 1 C23 CONECT C26 4 N24 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H291 H292 H293 CONECT C30 4 N28 H301 H302 H303 CONECT C31 4 C10 H311 H312 H313 CONECT H02 1 C02 CONECT H05 1 C05 CONECT H06 1 C06 CONECT HN09 1 N09 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN12 1 N12 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT HN24 1 N24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET B18 55 HETNAM B18 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3 HETNAM 2 B18 -THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BET HETNAM 3 B18 A-CARBOLINE-6-CARBOXAMIDE FORMUL B18 C21 H24 N6 O3 S1 RESIDUE B19 44 CONECT C11 4 C10 H111 H112 H113 CONECT C10 4 C11 C12 O3 O4 CONECT C12 4 C10 H121 H122 H123 CONECT O3 2 C10 C2 CONECT O4 2 C10 C3 CONECT C3 4 O4 C4 C2 H3 CONECT C4 4 C3 O5 C5 H4 CONECT O5 2 C4 C7 CONECT C7 4 O5 C8 C9 O6 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT O6 2 C7 C5 CONECT C5 4 C4 O6 C6 H5 CONECT C6 4 C5 O2 H61 H62 CONECT O2 2 C6 C2 CONECT C2 4 O3 C3 O2 C1 CONECT C1 4 C2 N2 H11 H12 CONECT N2 3 C1 S1 HN2 CONECT S1 4 N2 O7 O8 N1 CONECT O7 1 S1 CONECT O8 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET B19 44 HETNAM B19 N-{[(3AS,5AR,8AR,8BS)-2,2,7,7-TETRAMETHYLTETRAHYDRO-3AH HETNAM 2 B19 -BIS[1,3]DIOXOLO[4,5-B:4',5'-D]PYRAN-3A-YL]METHYL}SULFA HETNAM 3 B19 MIDE FORMUL B19 C12 H22 N2 O7 S1 RESIDUE B1E 59 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 N10 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 N12 CONECT C6 3 C1 C5 H3 CONECT C7 3 C1 N8 O11 CONECT N8 3 C7 C9 C33 CONECT C9 3 N8 N10 H4 CONECT N10 2 C2 C9 CONECT O11 1 C7 CONECT N12 3 C5 C13 H5 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H6 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 N20 CONECT C18 3 C13 C17 H8 CONECT C19 4 C14 H9 H10 H11 CONECT N20 3 C17 C21 H12 CONECT C21 3 N20 C22 O23 CONECT C22 3 C21 C24 C28 CONECT O23 1 C21 CONECT C24 3 C22 C25 H13 CONECT C25 3 C24 C26 C29 CONECT C26 3 C25 C27 H14 CONECT C27 3 C26 C28 H15 CONECT C28 3 C22 C27 H16 CONECT C29 4 C25 C30 C31 C32 CONECT C30 2 C29 N34 CONECT C31 4 C29 H17 H18 H19 CONECT C32 4 C29 H20 H21 H22 CONECT C33 4 N8 H23 H24 H25 CONECT N34 1 C30 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 N12 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 N20 CONECT H13 1 C24 CONECT H14 1 C26 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C31 CONECT H18 1 C31 CONECT H19 1 C31 CONECT H20 1 C32 CONECT H21 1 C32 CONECT H22 1 C32 CONECT H23 1 C33 CONECT H24 1 C33 CONECT H25 1 C33 END HET B1E 59 HETNAM B1E 3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3 HETNAM 2 B1E ,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide FORMUL B1E C27 H25 N5 O2 RESIDUE B1F 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B1F 24 HETNAM B1F PHENYLALANINE BORONIC ACID FORMUL B1F C8 H12 B1 N1 O2 RESIDUE B1L 49 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C8 HN8 CONECT C8 4 N8 C9 C14 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT C14 4 C8 N13 H141 H142 CONECT O9 2 C9 C15 CONECT C15 3 O9 O15 C16 CONECT O15 1 C15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O19 2 C19 H19 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H19 1 O19 END HET B1L 49 HETSYN B1L BALANOL ANALOG 1 HETNAM B1L 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-HYDROXYBENZOAT HETNAM 2 B1L E FORMUL B1L C20 H22 N2 O5 RESIDUE B1M 177 CONECT CO 4 N21 N22 N23 N24 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 3 N24 C1 C18 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P HOP5 CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R HOR7 CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R HOR8 CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B C6B O5M CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C8B C6B H7B CONECT O5M 2 C5B C5O CONECT C5O 4 O5M HO51 HO52 HO53 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT HOP5 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT HOR7 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HOR8 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT HO51 1 C5O CONECT HO52 1 C5O CONECT HO53 1 C5O END HET B1M 177 HETSYN B1M FACTOR IIIM HETNAM B1M CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE FORMUL B1M C61 H86 Co1 N13 O15 P1 3+ RESIDUE B1P 24 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' O1' C2' H1' CONECT O1' 2 C1' HO1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HO1' 1 O1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET B1P 24 HETSYN B1P ABASIC DEOXYRIBOSE HETNAM B1P 2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSE FORMUL B1P C5 H11 O7 P1 RESIDUE B1Q 55 CONECT N1 3 C2 C5 C13 CONECT C2 4 N1 C7 C9 H2 CONECT N3 3 C4 C7 C17 CONECT C4 4 N3 C6 C8 H4 CONECT C5 3 N1 C16 O19 CONECT C6 3 C4 C10 C11 CONECT C7 4 C2 N3 H7 H7A CONECT C8 4 C4 C9 H8 H8A CONECT C9 4 C2 C8 N21 H9 CONECT C10 3 C6 C14 C20 CONECT C11 3 C6 C12 H11 CONECT C12 3 C11 C15 O22 CONECT C13 4 N1 C18 H13 H13A CONECT C14 3 C10 C15 H14 CONECT C15 3 C12 C14 O23 CONECT C16 4 C5 C18 H16 H16A CONECT C17 4 N3 C20 H17 H17A CONECT C18 4 C13 C16 C25 H18 CONECT O19 1 C5 CONECT C20 4 C10 C17 H20 H20A CONECT N21 3 C9 HN21 HN2A CONECT O22 2 C12 C27 CONECT O23 2 C15 C26 CONECT F24 1 C25 CONECT C25 4 C18 F24 H25 H25A CONECT C26 4 O23 H26 H26A H26B CONECT C27 4 O22 H27 H27A H27B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET B1Q 55 HETNAM B1Q (4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,1 HETNAM 2 B1Q 1b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluor HETNAM 3 B1Q omethyl)pyrrolidin-2-one FORMUL B1Q C20 H28 F1 N3 O3 RESIDUE B1R 42 CONECT N1 3 C3 C5 H1 CONECT S1 2 C2 C6 CONECT C2 4 S1 C4 C7 H2 CONECT N2 3 C3 C4 H3 CONECT C3 3 N1 N2 O3 CONECT O3 1 C3 CONECT C4 4 C2 N2 C5 H4 CONECT C5 4 N1 C4 C6 H5 CONECT C6 4 S1 C5 H6 H7 CONECT C7 4 C2 C8 H8 H9 CONECT C8 4 C7 C9 H10 H11 CONECT C9 4 C8 C10 H12 H13 CONECT C10 4 C9 C11 H14 H15 CONECT C11 3 C10 O12 C17 CONECT O12 1 C11 CONECT C14 3 RU1 C15 C18 CONECT C15 3 RU1 C14 C16 CONECT C16 3 RU1 C15 C17 CONECT C17 4 RU1 C11 C16 C18 CONECT C18 3 RU1 C14 C17 CONECT C19 3 RU1 C20 C23 CONECT C20 3 RU1 C19 C21 CONECT C21 3 RU1 C20 C22 CONECT C22 4 RU1 C21 C23 H16 CONECT C23 3 RU1 C19 C22 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C22 END HET B1R 42 HETSYN B1R biotinylruthenocene HETNAM B1R [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[ HETNAM 2 B1R (3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4- HETNAM 3 B1R yl]pentanoyl}cyclopentadienyl]ruthenium FORMUL B1R C20 H16 N2 O2 Ru1 S1 RESIDUE B1T 25 CONECT OAA 2 CAP HOAA CONECT CAP 3 OAA CAN CAR CONECT CAN 3 CAP CLAE CAG CONECT CLAE 1 CAN CONECT CAG 3 CAN CAL HAG CONECT CAL 3 CAG CLAC CAI CONECT CLAC 1 CAL CONECT CAI 3 CAL CAR HAI CONECT CAR 3 CAP CAI SAK CONECT SAK 2 CAR CAS CONECT CAS 3 SAK CAJ CAQ CONECT CAJ 3 CAS CAM HAJ CONECT CAM 3 CAJ CLAD CAH CONECT CLAD 1 CAM CONECT CAH 3 CAM CAO HAH CONECT CAO 3 CAH CLAF CAQ CONECT CLAF 1 CAO CONECT CAQ 3 CAS CAO OAB CONECT OAB 2 CAQ HOAB CONECT HOAA 1 OAA CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HOAB 1 OAB END HET B1T 25 HETNAM B1T 2,2'-sulfanediylbis(4,6-dichlorophenol) FORMUL B1T C12 H6 Cl4 O2 S1 RESIDUE B1V 35 CONECT F27 1 C24 CONECT C24 4 F27 F25 F26 C9 CONECT F25 1 C24 CONECT F26 1 C24 CONECT C9 3 C24 N11 C7 CONECT N11 2 C9 C1 CONECT C7 3 C9 C5 H7 CONECT C5 3 C7 O13 N3 CONECT O13 2 C5 H13 CONECT N3 2 C5 C1 CONECT C1 3 N11 N3 S14 CONECT S14 2 C1 C15 CONECT C15 4 S14 C16 H151 H152 CONECT C16 3 C15 O23 N17 CONECT O23 1 C16 CONECT N17 3 C16 C18 C22 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 N17 C21 H221 H222 CONECT H7 1 C7 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 END HET B1V 35 HETSYN B1V 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6-(TRIFLUOROMETHY HETSYN 2 B1V L)PYRIMIDIN-4(1H)-ONE HETNAM B1V 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-(TRIFLUOROM HETNAM 2 B1V ETHYL)PYRIMIDIN-4-OL FORMUL B1V C12 H14 F3 N3 O2 S1 RESIDUE B1Z 210 CONECT P 4 O2P O3P O4P O5P CONECT C1 4 C2 C19 C20 N21 CONECT C2 4 C1 C3 C25 C26 CONECT C3 4 C2 C4 C30 H3 CONECT C4 3 C3 C5 N21 CONECT C5 3 C4 C6 C35 CONECT C6 3 C5 C7 N22 CONECT C7 4 C6 C8 C36 C37 CONECT C8 4 C7 C9 C41 H8 CONECT C9 3 C8 C10 N22 CONECT N0A 3 C6A HN0A HN0B CONECT C0B 4 C5B H0B H0BA H0BB CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N23 CONECT C12 4 C11 C13 C46 C47 CONECT C13 4 C12 C14 C48 H13 CONECT C14 3 C13 C15 N23 CONECT C15 3 C14 C16 C53 CONECT C16 3 C15 C17 N24 CONECT C17 4 C16 C18 C54 C55 CONECT C18 4 C17 C19 C60 H18 CONECT C19 4 C1 C18 N24 H101 CONECT C1A 4 C2A O6A N9A H1A CONECT N1A 2 C2C C6A CONECT C1B 4 C6B H1B H1BA H1BB CONECT N1B 3 C1R C2B C8B CONECT C1P 4 C2P N59 H1P H1PA CONECT C1R 4 N1B C2R O6R H1R CONECT C20 4 C1 H20 H20A H20B CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C25 4 C2 H25 H25A H25B CONECT C26 4 C2 C27 H26 H26A CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 HN29 HN2A CONECT C2A 4 C1A C3A O7A H2A CONECT C2B 3 N1B N3B H2B CONECT C2C 3 N1A N3A H2C CONECT C2P 4 C1P C3P O3P H2P CONECT O2P 2 P C3R CONECT C2R 4 C1R C3R O7R H2R CONECT C30 4 C3 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 3 C31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 HN34 HN3A CONECT C35 4 C5 H35 H35A H35B CONECT C36 4 C7 H36 H36A H36B CONECT C37 4 C7 C38 H37 H37A CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT C3A 4 C2A C4A O8A H3A CONECT N3A 2 C2C C4D CONECT N3B 3 CO C2B C9B CONECT C3P 4 C2P H3P H3PA H3PB CONECT O3P 2 P C2P CONECT C3R 4 O2P C2R C4R H3R CONECT N40 3 C38 HN40 HN4A CONECT C41 4 C8 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 HN45 HN4B CONECT C46 4 C12 H46 H46A H46B CONECT C47 4 C12 H47 H47A H47B CONECT C48 4 C13 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C4A 4 C3A C5A O6A H4A CONECT C4B 3 C5B C9B H4B CONECT C4D 3 N3A C5E N9A CONECT O4P 2 P H102 CONECT C4R 4 C3R C5R O6R H4R CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 HN52 HN5A CONECT C53 4 C15 H53 H53A H53B CONECT C54 4 C17 H54 H54A H54B CONECT C55 4 C17 C56 H55 H55A CONECT C56 4 C55 C57 H56 H56A CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C1P C57 HN59 CONECT C5A 4 CO C4A H5AA H5AB CONECT C5B 3 C0B C4B C6B CONECT C5E 3 C4D C6A N7A CONECT O5P 1 P CONECT C5R 4 C4R O8R H5R H5RA CONECT C60 4 C18 C61 H60 H60A CONECT C61 3 C60 O62 N63 CONECT O62 1 C61 CONECT N63 3 C61 HN63 HN6A CONECT C6A 3 N0A N1A C5E CONECT O6A 2 C1A C4A CONECT C6B 3 C1B C5B C7B CONECT O6R 2 C1R C4R CONECT N7A 2 C5E C8A CONECT O7A 2 C2A HO7A CONECT C7B 3 C6B C8B H7B CONECT O7R 2 C2R HO7R CONECT C8A 3 N7A N9A H8A CONECT O8A 2 C3A HO8A CONECT C8B 3 N1B C7B C9B CONECT O8R 2 C5R HO8R CONECT N9A 3 C1A C4D C8A CONECT C9B 3 N3B C4B C8B CONECT H3 1 C3 CONECT H8 1 C8 CONECT HN0A 1 N0A CONECT HN0B 1 N0A CONECT H0B 1 C0B CONECT H0BA 1 C0B CONECT H0BB 1 C0B CONECT H10 1 C10 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H1R 1 C1R CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H2C 1 C2C CONECT H2P 1 C2P CONECT H2R 1 C2R CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN34 1 N34 CONECT HN3A 1 N34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H3A 1 C3A CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H3PB 1 C3P CONECT H3R 1 C3R CONECT HN40 1 N40 CONECT HN4A 1 N40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HN45 1 N45 CONECT HN4B 1 N45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT H4R 1 C4R CONECT HN52 1 N52 CONECT HN5A 1 N52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT HN59 1 N59 CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT H5R 1 C5R CONECT H5RA 1 C5R CONECT H60 1 C60 CONECT H60A 1 C60 CONECT HN63 1 N63 CONECT HN6A 1 N63 CONECT HO7A 1 O7A CONECT H7B 1 C7B CONECT HO7R 1 O7R CONECT H8A 1 C8A CONECT HO8A 1 O8A CONECT HO8R 1 O8R CONECT H102 1 O4P CONECT H101 1 C19 END HET B1Z 210 HETSYN B1Z Cobamamide HETNAM B1Z Adenosylcobalamin FORMUL B1Z C72 H101 Co1 N18 O17 P1 RESIDUE B2 27 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A F15 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A N6 N14 CONECT N6 2 C5 C7 CONECT C7 4 N6 N8 C9 H7 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 C1 C4A N8 CONECT C9 3 C7 C10 S13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 S13 H12 CONECT S13 2 C9 C12 CONECT N14 3 C5 H141 H142 CONECT F15 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 END HET B2 27 HETNAM B2 (2R)-5-FLUORO-2-(2-THIENYL)-1,2-DIHYDROQUINAZOLIN-4-AMI HETNAM 2 B2 NE FORMUL B2 C12 H10 F1 N3 S1 RESIDUE B20 12 CONECT C6 3 C5 N1 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 B2 H3 CONECT B2 3 C3 N1 H61 CONECT N1 3 C6 B2 HN1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H61 1 B2 END HET B20 12 HETSYN B20 1,2-DIHYDRO-1,2-AZABORINE HETNAM B20 1,2-dihydro-1,2-azaborinine FORMUL B20 C4 H6 B1 N1 RESIDUE B21 26 CONECT CAL 4 OAP HAL1 HAL2 HAL3 CONECT OAP 2 CAL CAH CONECT CAH 3 OAP CAK CAF CONECT CAK 3 CAH CAI HAK CONECT CAI 3 CAK CAJ HAI CONECT CAJ 3 CAI CAG HAJ CONECT CAG 3 CAJ CAF HAG CONECT CAF 3 CAH CAG CAB CONECT CAB 3 CAF OAM CAD CONECT OAM 2 CAB CAA CONECT CAD 3 CAB CAC HAD CONECT CAC 3 CAD CAA HAC CONECT CAA 3 OAM CAC CAE CONECT CAE 3 CAA OAO OAN CONECT OAO 1 CAE CONECT OAN 2 CAE HOAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAL3 1 CAL CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HOAN 1 OAN END HET B21 26 HETNAM B21 5-(2-METHOXYPHENYL)-2-FUROIC ACID FORMUL B21 C12 H10 O4 RESIDUE B22 57 CONECT S 4 O1 O2 N1 C4 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN12 HN11 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N17 CONECT C16 3 C11 C15 H16 CONECT N17 3 C15 C18 HN17 CONECT C18 3 N17 O18 C19 CONECT O18 1 C18 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 C23 CONECT C21 4 N20 C22 H212 H211 CONECT C22 3 C21 OXA OXB CONECT OXA 1 C22 CONECT OXB 2 C22 CU CONECT C23 4 N20 C24 H231 H232 CONECT C24 3 C23 OXC OXD CONECT OXC 1 C24 CONECT OXD 2 C24 CU CONECT CU 2 OXB OXD CONECT HN12 1 N1 CONECT HN11 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 END HET B22 57 HETNAM B22 [2,2'-{[2-({3-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO HETNAM 2 B22 )CARBONYL]PHENYL}AMINO)-2-OXOETHYL]IMINO}DIACETATO(2-)- HETNAM 3 B22 KAPPAO]COPPER FORMUL B22 C21 H22 Cu1 N4 O8 S1 RESIDUE B23 24 CONECT OAN 2 CAE HOAN CONECT CAE 3 OAN OAO CAA CONECT OAO 1 CAE CONECT CAA 3 CAE OAM CAC CONECT OAM 2 CAA CAB CONECT CAC 3 CAA CAD HAC CONECT CAD 3 CAC CAB HAD CONECT CAB 3 OAM CAD CAF CONECT CAF 3 CAB CAG CAH CONECT CAG 3 CAF CAJ HAG CONECT CAJ 3 CAG CAI HAJ CONECT CAI 3 CAJ CAK HAI CONECT CAK 3 CAI CAH HAK CONECT CAH 3 CAF CAK NAL CONECT NAL 3 CAH OAQ OAP CONECT OAQ 1 NAL CONECT OAP 1 NAL CONECT HOAN 1 OAN CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK END HET B23 24 HETNAM B23 5-(2-NITROPHENYL)-2-FUROIC ACID FORMUL B23 C11 H7 N1 O5 RESIDUE B24 18 CONECT C2' 4 C1' H2' H2'A H2'B CONECT C1' 4 C2' N1 H1' H1'A CONECT N1 3 C1' B2 C6 CONECT B2 3 N1 C3 H10 CONECT C3 3 B2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H2'B 1 C2' CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 B2 END HET B24 18 HETSYN B24 1-ETHYL-2-HYDRO-1,2-AZABORINE HETNAM B24 1-ethyl-1,2-dihydro-1,2-azaborinine FORMUL B24 C6 H10 B1 N1 RESIDUE B25 23 CONECT C1 3 C2 N4 C6 CONECT N1 3 O1 O2 C4 CONECT O1 1 N1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C9 H1N2 H2N2 CONECT O2 1 N1 CONECT C3 3 C2 C4 H3 CONECT N3 2 C9 H1N3 CONECT C4 3 N1 C3 C5 CONECT N4 3 C1 C8 HN4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 N4 C7 C9 CONECT C9 3 N2 N3 C8 CONECT H2 1 C2 CONECT H1N2 1 N2 CONECT H2N2 1 N2 CONECT H3 1 C3 CONECT H1N3 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 END HET B25 23 HETSYN B25 5-nitro-1H-indole-2-amidine HETNAM B25 5-nitro-1H-indole-2-carboximidamide FORMUL B25 C9 H8 N4 O2 RESIDUE B26 109 CONECT C23 3 C24 O6 N1 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H26 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 C28 BR CONECT C28 3 C27 C29 H27 CONECT C29 3 C24 C28 H28 CONECT C30 4 C26 H29 H30 H31 CONECT O6 1 C23 CONECT BR 1 C27 CONECT N1 3 C23 C9 H1 CONECT C9 4 N1 C10 C8 H14 CONECT C10 3 C9 O4 N2 CONECT O4 1 C10 CONECT C8 4 C9 C5 H12 H13 CONECT C5 3 C8 C6 C4 CONECT C6 3 C5 C7 H10 CONECT C4 3 C5 C3 H9 CONECT C7 3 C6 C2 H11 CONECT C3 3 C4 C2 H8 CONECT C2 3 C7 C3 C1 CONECT C1 4 C2 F1 F2 P1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT P1 4 C1 O2 O3 O1 CONECT O2 1 P1 CONECT O3 2 P1 H44 CONECT O1 2 P1 H43 CONECT N2 3 C10 C11 H2 CONECT N3 3 C15 C16 H3 CONECT C11 4 N2 C12 C13 H15 CONECT C12 3 C11 O7 N4 CONECT C13 4 C11 C14 H16 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 N3 C14 H20 H21 CONECT C16 3 N3 C17 O5 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H22 CONECT C19 3 C18 C20 H23 CONECT C20 3 C19 C21 H24 CONECT C21 3 C20 C22 I CONECT C22 3 C17 C21 H25 CONECT O7 1 C12 CONECT O5 1 C16 CONECT I 1 C21 CONECT N4 3 C12 C31 H4 CONECT N6 3 C33 C34 H7 CONECT C31 4 N4 C32 C33 H32 CONECT C32 3 C31 O8 N5 CONECT C33 4 N6 C31 H33 H34 CONECT C34 3 N6 C35 O9 CONECT C35 4 C34 C36 H35 H36 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 O10 CONECT C39 3 C38 C40 O11 CONECT C40 3 C39 C41 H38 CONECT C41 3 C36 C40 H39 CONECT C42 4 O10 H40 H41 H42 CONECT O8 1 C32 CONECT O9 1 C34 CONECT O10 2 C38 C42 CONECT O11 2 C39 H45 CONECT N5 3 C32 H5 H6 CONECT H26 1 C25 CONECT H27 1 C28 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C30 CONECT H1 1 N1 CONECT H14 1 C9 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H10 1 C6 CONECT H9 1 C4 CONECT H11 1 C7 CONECT H8 1 C3 CONECT H44 1 O3 CONECT H43 1 O1 CONECT H2 1 N2 CONECT H3 1 N3 CONECT H15 1 C11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C22 CONECT H4 1 N4 CONECT H7 1 N6 CONECT H32 1 C31 CONECT H33 1 C33 CONECT H34 1 C33 CONECT H35 1 C35 CONECT H36 1 C35 CONECT H37 1 C37 CONECT H38 1 C40 CONECT H39 1 C41 CONECT H40 1 C42 CONECT H41 1 C42 CONECT H42 1 C42 CONECT H45 1 O11 CONECT H5 1 N5 CONECT H6 1 N5 END HET B26 109 HETNAM B26 N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methy HETNAM 2 B26 l]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithyl-3-{[( HETNAM 3 B26 4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alaninamide FORMUL B26 C42 H45 Br1 F2 I1 N6 O11 P1 RESIDUE B27 18 CONECT N 3 CA HN HNA CONECT CA 4 N CB CX HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG2 HG2A HG2B CONECT OG1 2 CB HOG1 CONECT SG 2 CX HSG CONECT CX 4 CA SG HX HXA CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HOG1 1 OG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HX 1 CX CONECT HXA 1 CX CONECT HNA 1 N CONECT HSG 1 SG END HET B27 18 HETSYN B27 (2R,3S)-3-amino-4-sulfanylbutan-2-ol HETNAM B27 (2R,3S) 3-amino-4-mercapto-2-butanol FORMUL B27 C4 H11 N1 O1 S1 RESIDUE B28 49 CONECT CAM 3 CAI CAW HAM CONECT CAI 3 CAM CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAN HAJ CONECT CAN 3 CAJ CAW HAN CONECT CAW 3 CAM CAN CAX CONECT CAX 3 CAW CAQ CAP CONECT CAQ 3 CAX CAS HAQ CONECT CAS 3 CAQ CAY HAS CONECT CAP 3 CAX CAR HAP CONECT CAR 3 CAP CAY HAR CONECT CAY 3 CAS CAR CAZ CONECT CAZ 3 CAY CAT CAO CONECT CAT 3 CAZ CAV HAT CONECT CAO 3 CAZ CAK HAO CONECT CAK 3 CAO CAL HAK CONECT CAL 3 CAK CAV HAL CONECT CAV 3 CAT CAL CAU CONECT CAU 4 CAV CBA HAU1 HAU2 CONECT CBA 4 CAU PBB PBC OAC CONECT PBB 4 CBA OAD OAE OAA CONECT OAD 2 PBB HOAD CONECT OAE 1 PBB CONECT OAA 2 PBB HOAA CONECT PBC 4 CBA OAF OAG OAB CONECT OAF 1 PBC CONECT OAG 2 PBC HOAG CONECT OAB 2 PBC HOAB CONECT OAC 2 CBA HOAC CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HOAD 1 OAD CONECT HOAA 1 OAA CONECT HOAG 1 OAG CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET B28 49 HETSYN B28 [1-HYDROXY-2-(1,1':4',1''-TERPHENYL-3-YL)ETHANE-1,1-DIY HETSYN 2 B28 L]BIS(PHOSPHONIC ACID) HETNAM B28 (1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ET HETNAM 2 B28 HYL)-PHOSPHONIC ACID FORMUL B28 C20 H20 O7 P2 RESIDUE B29 48 CONECT CAY 3 CAP CAX CAZ CONECT CAP 3 CAY CAI HAP CONECT CAI 3 CAP CAH HAI CONECT CAH 3 CAI CAO HAH CONECT CAO 3 CAH CAX HAO CONECT CAX 3 CAY CAO OAT CONECT OAT 2 CAX CBA CONECT CBA 3 OAT CAZ CAW CONECT CAZ 3 CAY CBA CAQ CONECT CAQ 3 CAZ CAK HAQ CONECT CAK 3 CAQ CAN HAK CONECT CAN 3 CAK CAW HAN CONECT CAW 3 CBA CAN CAV CONECT CAV 3 CAW CAR CAM CONECT CAR 3 CAV CAU HAR CONECT CAM 3 CAV CAJ HAM CONECT CAJ 3 CAM CAL HAJ CONECT CAL 3 CAJ CAU HAL CONECT CAU 3 CAR CAL CAS CONECT CAS 4 CAU CBB HAS1 HAS2 CONECT CBB 4 CAS PBC PBD OAC CONECT PBC 4 CBB OAD OAE OAA CONECT OAD 1 PBC CONECT OAE 2 PBC HOAE CONECT OAA 2 PBC HOAA CONECT PBD 4 CBB OAF OAG OAB CONECT OAF 1 PBD CONECT OAG 2 PBD HOAG CONECT OAB 2 PBD HOAB CONECT OAC 2 CBB HOAC CONECT HAP 1 CAP CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAR 1 CAR CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HOAE 1 OAE CONECT HOAA 1 OAA CONECT HOAG 1 OAG CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET B29 48 HETSYN B29 [2-(3-DIBENZO[B,D]FURAN-4-YLPHENYL)-1-HYDROXYETHANE-1,1 HETSYN 2 B29 -DIYL]BIS(PHOSPHONIC ACID) HETNAM B29 [2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-E HETNAM 2 B29 THYL]-PHOSPHONIC ACID FORMUL B29 C20 H18 O8 P2 RESIDUE B2A 14 CONECT N 3 CA H HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA HB1 HB2 HB3 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B2A 14 HETNAM B2A ALANINE BORONIC ACID FORMUL B2A C2 H8 B1 N1 O2 RESIDUE B2B 100 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C5 CONECT O2 1 C1 CONECT C3 3 C2 C4 C6 CONECT O3 2 C4 HO3 CONECT C4 3 C3 O3 O13 CONECT O4 2 C8 C9 CONECT C5 4 C2 H5 H5A H5B CONECT O5 2 C6 HO5 CONECT C6 4 C3 O5 C7 H6 CONECT O6 1 C8 CONECT C7 4 C6 C8 H7 H7A CONECT O7 2 C11 HO7 CONECT C8 3 O4 O6 C7 CONECT O8 1 C13 CONECT C9 4 O4 C10 C21 H9 CONECT O9 2 C15 HO9 CONECT C10 4 C9 C11 C22 H10 CONECT C11 4 O7 C10 C12 H11 CONECT O11 2 C34 HO11 CONECT C12 4 C11 C13 H12 H12A CONECT O12 1 C34 CONECT C13 3 O8 C12 C14 CONECT O13 1 C4 CONECT C14 4 C13 C15 C23 H14 CONECT C15 4 O9 C14 C16 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 C24 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C25 C26 H20 CONECT C21 4 C9 H21 H21A H21B CONECT C22 4 C10 H22 H22A H22B CONECT C23 4 C14 H23 H23A H23B CONECT C24 4 C18 H24 H24A H24B CONECT C25 4 C20 H25 H25A H25B CONECT C26 4 C20 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C34 H31 CONECT C32 4 C29 C33 H32 H51 CONECT C33 4 C32 H33 H33A H54 CONECT C34 3 O11 O12 C31 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H51 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H54 1 C33 END HET B2B 100 HETSYN B2B tautomycetin analogue TTNB1B HETNAM B2B (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10S,12S,15E,17E)-18-ca HETNAM 2 B2B rboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5- HETNAM 3 B2B oxooctadeca-15,17-dien-1-yl]oxy}-1-hydroxy-3-oxopropyl] HETNAM 4 B2B -3-methylbut-2-enedioic acid FORMUL B2B C34 H54 O12 RESIDUE B2D 46 CONECT N1 3 C4 C11 N2 CONECT N3 2 C4 N4 CONECT C4 3 N1 N3 C3 CONECT C5 3 C6 C10 C1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 H10 CONECT C13 3 C17 C14 N5 CONECT C15 3 N6 C14 H15 CONECT C17 3 C13 N7 C16 CONECT C20 3 C19 N7 H20 CONECT C21 4 O1 H21 H21A H21B CONECT O1 2 C21 C19 CONECT C19 3 C20 O1 C18 CONECT C18 3 C19 C16 H18 CONECT N7 2 C17 C20 CONECT C16 3 C17 C18 N6 CONECT N6 2 C15 C16 CONECT C14 3 C13 C15 H14 CONECT N5 3 C13 C12 HN5 CONECT C12 4 N5 C11 H12 H12A CONECT C11 3 N1 C12 N4 CONECT N2 2 N1 C1 CONECT N4 2 N3 C11 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C5 N2 C2 CONECT C9 3 C8 C10 H9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H18 1 C18 CONECT H14 1 C14 CONECT HN5 1 N5 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H9 1 C9 END HET B2D 46 HETNAM B2D 7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3 HETNAM 2 B2D -yl)methyl]-1,5-naphthyridin-4-amine FORMUL B2D C21 H17 N7 O1 RESIDUE B2F 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B2F 24 HETNAM B2F PHENYLALANINE BORONIC ACID FORMUL B2F C8 H12 B1 N1 O2 RESIDUE B2G 45 CONECT C1A 4 C2A O5A O1A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A HB CONECT O3A 2 C3A HC CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A H6A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B HD CONECT C3B 4 C2B C4B O3B HE CONECT C4B 4 C3B C5B O4B HF CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B H2B CONECT O3B 2 C3B H3B CONECT O4B 2 C4B H4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT O1A 2 C1A HA CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HB 1 O2A CONECT HC 1 O3A CONECT H6A 1 O6A CONECT H1B 1 C1B CONECT HD 1 C2B CONECT HE 1 C3B CONECT HF 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H4B 1 O4B CONECT H6B 1 O6B CONECT HA 1 O1A END HET B2G 45 HETSYN B2G BETA-1,4-GALACTOBIOSIDE HETNAM B2G GALACTOBIOSE FORMUL B2G C12 H22 O11 RESIDUE B2I 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG11 HG12 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B2I 23 HETNAM B2I ISOLEUCINE BORONIC ACID FORMUL B2I C5 H14 B1 N1 O2 RESIDUE B2J 21 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 S3 H2 H2A CONECT S3 2 C2 C4 CONECT C4 3 S3 N5 N6 CONECT N5 2 C4 C10 CONECT N6 2 C4 C7 CONECT C7 3 N6 C8 N9 CONECT C8 4 C7 H8 H8A H8B CONECT N9 2 C7 C10 CONECT C10 3 N5 N9 N11 CONECT N11 3 C10 HN11 HN1A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN11 1 N11 CONECT HN1A 1 N11 END HET B2J 21 HETNAM B2J 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine FORMUL B2J C6 H10 N4 S1 RESIDUE B2K 31 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 S8 CONECT S8 4 C7 O9 O10 C11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C11 3 S8 N12 C13 CONECT N12 2 C11 C17 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 N16 CONECT C15 4 C14 H15 H15A H15B CONECT N16 2 C14 C17 CONECT C17 3 N12 N16 N18 CONECT N18 3 C17 HN18 HN1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN18 1 N18 CONECT HN1A 1 N18 END HET B2K 31 HETNAM B2K 4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine FORMUL B2K C12 H13 N3 O2 S1 RESIDUE B2L 36 CONECT C1 4 O2 C10 H1 H1A CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C4 C8 C10 CONECT C10 3 C1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 N15 C16 CONECT N15 2 C14 C20 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C18 N19 CONECT C18 4 C17 H18 H18A H18B CONECT N19 2 C17 C20 CONECT C20 3 N15 N19 N21 CONECT N21 3 C20 HN21 HN2A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN21 1 N21 CONECT HN2A 1 N21 END HET B2L 36 HETNAM B2L 4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2- HETNAM 2 B2L amine FORMUL B2L C17 H15 N3 O1 RESIDUE B2M 38 CONECT CAA 4 CAR HAA HAAA HAAB CONECT CAR 3 CAA CAK NAO CONECT CAK 3 CAR CAX HAK CONECT NAO 2 CAR CAY CONECT CAY 3 NAO CAI CAZ CONECT CAI 3 CAY CAH HAI CONECT CAH 3 CAI CAT HAH CONECT CAT 3 CAH BRAF CAM CONECT BRAF 1 CAT CONECT CAM 3 CAT CAZ HAM CONECT CAZ 3 CAY CAM CAX CONECT CAX 3 CAK CAZ CAQ CONECT CAQ 3 CAX OAB NAP CONECT OAB 1 CAQ CONECT NAP 3 CAQ NAN HNAP CONECT NAN 2 NAP CAG CONECT CAG 3 NAN CAW HAG CONECT CAW 3 CAG CAL CAV CONECT CAL 3 CAW CAS HAL CONECT CAS 3 CAL CLAD CAJ CONECT CLAD 1 CAS CONECT CAJ 3 CAS CAU HAJ CONECT CAU 3 CAJ CLAE CAV CONECT CLAE 1 CAU CONECT CAV 3 CAW CAU OAC CONECT OAC 2 CAV HOAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAM 1 CAM CONECT HNAP 1 NAP CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HOAC 1 OAC END HET B2M 38 HETNAM B2M 6-bromo-N'-[(1Z)-(3,5-dichloro-2-hydroxyphenyl)methylid HETNAM 2 B2M ene]-2-methylquinoline-4-carbohydrazide FORMUL B2M C18 H12 Br1 Cl2 N3 O2 RESIDUE B2P 14 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 2 C H1 CONECT CA 4 C BR CB CM CONECT BR 1 CA CONECT CB 4 CA H2 H3 H4 CONECT CM 4 CA H5 H6 H7 CONECT H1 1 O CONECT H2 1 CB CONECT H3 1 CB CONECT H4 1 CB CONECT H5 1 CM CONECT H6 1 CM CONECT H7 1 CM END HET B2P 14 HETNAM B2P 2-bromo-2-methylpropanoic acid FORMUL B2P C4 H7 Br1 O2 RESIDUE B2Q 53 CONECT CA 4 OB HA HAA HAB CONECT CB 3 OB CC CV CONECT OB 2 CA CB CONECT CC 3 CB CD HC CONECT CD 3 CC CE CF CONECT CE 4 CD NJ CT HE CONECT CF 3 CD CG CU CONECT CG 4 CF CH HG HGA CONECT CH 4 CG NJ HH HHA CONECT NJ 3 CE CH CK CONECT CK 4 NJ CL HK HKA CONECT CL 4 CK CM CR HL CONECT CM 4 CL CN HM HMA CONECT CN 4 CM CO HN HNA CONECT CO 4 CN CP HO HOA CONECT CP 4 CO HP HPA HPB CONECT CR 4 CL NS CT HR CONECT NS 3 CR HNS HNSA CONECT CT 4 CE CR HT HTA CONECT CU 3 CF CV HU CONECT CV 3 CB CU OW CONECT OW 2 CV CZ CONECT CZ 4 OW HZ HZA HZB CONECT HA 1 CA CONECT HAA 1 CA CONECT HAB 1 CA CONECT HC 1 CC CONECT HE 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HH 1 CH CONECT HHA 1 CH CONECT HK 1 CK CONECT HKA 1 CK CONECT HL 1 CL CONECT HM 1 CM CONECT HMA 1 CM CONECT HN 1 CN CONECT HNA 1 CN CONECT HO 1 CO CONECT HOA 1 CO CONECT HP 1 CP CONECT HPA 1 CP CONECT HPB 1 CP CONECT HR 1 CR CONECT HNS 1 NS CONECT HNSA 1 NS CONECT HT 1 CT CONECT HTA 1 CT CONECT HU 1 CU CONECT HZ 1 CZ CONECT HZA 1 CZ CONECT HZB 1 CZ END HET B2Q 53 HETNAM B2Q (2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexah HETNAM 2 B2Q ydro-2H-pyrido[2,1-a]isoquinolin-2-amine FORMUL B2Q C19 H30 N2 O2 RESIDUE B2S 41 CONECT C13 4 O2 C12 H13 H13A CONECT O2 2 C13 C12 CONECT C12 4 C13 O2 C5 C2 CONECT C5 4 C12 C14 C4 C6 CONECT C14 4 C5 H14 H14A H14B CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C12 C3 O1 H2 CONECT O1 2 C2 C11 CONECT C11 4 O1 C10 C6 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C16 C8 CONECT C16 4 C9 H16 H16A H16B CONECT C8 3 C9 O5 C7 CONECT O5 1 C8 CONECT C7 4 C8 O4 C6 H7 CONECT O4 2 C7 HO4 CONECT C6 4 C5 C11 C7 C15 CONECT C15 4 C6 O6 H15 H15A CONECT O6 2 C15 HO6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H7 1 C7 CONECT HO4 1 O4 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO6 1 O6 END HET B2S 41 HETNAM B2S (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec HETNAM 2 B2S -9-en-8-one FORMUL B2S C15 H20 O6 RESIDUE B2T 25 CONECT C1 4 S2 H1 H1A H1B CONECT S2 2 C1 C3 CONECT C3 3 S2 N4 N5 CONECT N4 2 C3 C11 CONECT N5 2 C3 C6 CONECT C6 3 N5 N7 N10 CONECT N7 3 C6 HN7 HN7A CONECT N10 2 C6 C11 CONECT C11 3 N4 N10 C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 CL18 CONECT CL18 1 C17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET B2T 25 HETNAM B2T 4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-a HETNAM 2 B2T mine FORMUL B2T C10 H9 Cl1 N4 S1 RESIDUE B2V 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET B2V 20 HETNAM B2V VALINE BORONIC ACID FORMUL B2V C4 H12 B1 N1 O2 RESIDUE B2X 36 CONECT C1 4 O2 C10 H1 H1A CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 3 C4 C8 C10 CONECT C10 3 C1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 CL13 C14 CONECT CL13 1 C12 CONECT C14 3 C8 C12 C15 CONECT C15 3 C14 N16 N17 CONECT N16 2 C15 C23 CONECT N17 2 C15 C18 CONECT C18 3 N17 N19 N22 CONECT N19 3 C18 HN19 HN1A CONECT N22 2 C18 C23 CONECT C23 3 N16 N22 S24 CONECT S24 2 C23 C25 CONECT C25 4 S24 H25 H25A H25B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT HN19 1 N19 CONECT HN1A 1 N19 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET B2X 36 HETNAM B2X 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsu HETNAM 2 B2X lfanyl)-1,3,5-triazin-2-amine FORMUL B2X C16 H13 Cl1 N4 O1 S1 RESIDUE B2Y 27 CONECT N1 3 C2 HN1 HN1A CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 C9 CONECT C10 3 C9 C11 H10 CONECT C13 3 C12 C14 H13 CONECT C2 4 N1 C3 H2 H2A CONECT C3 3 C4 C8 C2 CONECT C9 3 C8 C10 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C9 H14 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 END HET B2Y 27 HETNAM B2Y 1-biphenyl-2-ylmethanamine FORMUL B2Y C13 H13 N1 RESIDUE B30 40 CONECT S 4 O1 O2 N1 C4 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 C14 CONECT C12 4 N11 C13 H121 H122 CONECT C13 3 C12 OXA OXB CONECT OXA 1 C13 CONECT OXB 2 C13 CU CONECT C14 4 N11 C15 H141 H142 CONECT C15 3 C14 OXC OXD CONECT OXC 2 C15 CU CONECT OXD 1 C15 CONECT CU 2 OXB OXC CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 END HET B30 40 HETNAM B30 {2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO] HETNAM 2 B30 DIACETATO(2-)-KAPPAO}COPPER FORMUL B30 C13 H15 Cu1 N3 O7 S1 RESIDUE B31 79 CONECT C01 4 C02 C06 N01 H01 CONECT C02 4 C01 C03 H02 H02A CONECT C03 4 C02 C04 N03 H03 CONECT C04 4 C03 C05 O04 H04 CONECT C05 4 C04 C06 O05 H05 CONECT C06 4 C01 C05 O06 H06 CONECT N01 3 C01 C51 HN01 CONECT N03 3 C03 HN03 HN0A CONECT O04 2 C04 C11 CONECT O05 2 C05 C21 CONECT O06 2 C06 HO06 CONECT C11 4 O04 C12 O11 H11 CONECT C12 4 C11 C13 N12 H12 CONECT C13 4 C12 C14 O13 H13 CONECT C14 4 C13 C15 O14 H14 CONECT C15 4 C14 C16 O11 H15 CONECT C16 4 C15 N16 H16 H16A CONECT N12 3 C12 HN12 HN1A CONECT N16 3 C16 HN16 HN1B CONECT O11 2 C11 C15 CONECT O13 2 C13 HO13 CONECT O14 2 C14 HO14 CONECT C21 4 O05 C22 O21 H21 CONECT C22 4 C21 C23 O22 H22 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 O21 H24 CONECT C25 4 C24 O25 H25 H25A CONECT O21 2 C21 C24 CONECT O22 2 C22 HO22 CONECT O23 2 C23 HO23 CONECT O25 2 C25 HO25 CONECT C51 3 N01 C52 O51 CONECT C52 4 C51 C53 O52 H52 CONECT C53 4 C52 C54 H53 H53A CONECT C54 4 C53 N54 H54 H54A CONECT N54 3 C54 HN54 HN5A CONECT O51 1 C51 CONECT O52 2 C52 HO52 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT HN01 1 N01 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HO06 1 O06 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT HN16 1 N16 CONECT HN1B 1 N16 CONECT HO13 1 O13 CONECT HO14 1 O14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT HO25 1 O25 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT HN54 1 N54 CONECT HN5A 1 N54 CONECT HO52 1 O52 END HET B31 79 HETSYN B31 Butirosin A HETNAM B31 (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamin HETNAM 2 B31 o-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxy-3-( HETNAM 3 B31 beta-D-xylofuranosyloxy)cyclohexyl]-2-hydroxybutanamide FORMUL B31 C21 H41 N5 O12 RESIDUE B32 70 CONECT CAR 4 CAS CAQ HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX NAZ HAY HAYA CONECT NAZ 3 CAY CBA HNAZ CONECT CBA 4 NAZ CBB HBA HBAA CONECT CBB 4 CBA SD HBB HBBA CONECT SD 2 CBB C5' CONECT C5' 4 SD C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN6 HN6A CONECT CAP 4 CAQ HAP HAPA HAPB CONECT CAQ 4 CAR CAP HAQ HAQA CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HNAZ 1 NAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ END HET B32 70 HETSYN B32 S-adenosyl-N-decyl-aminoethyl (SADAE) HETNAM B32 5'-S-[2-(decylamino)ethyl]-5'-thioadenosine FORMUL B32 C22 H38 N6 O3 S1 RESIDUE B33 41 CONECT C10 4 C9 N11 H101 H102 CONECT C12 4 C13 N11 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C10 C8 H91 H92 CONECT N11 3 C10 C12 HN11 CONECT C14 4 C13 H141 H142 H143 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN3 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN11 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET B33 41 HETSYN B33 BE3 HETNAM B33 N-ETHYL-N-[3-(PROPYLAMINO)PROPYL]PROPANE-1,3-DIAMINE FORMUL B33 C11 H27 N3 RESIDUE B34 48 CONECT O26 1 S28 CONECT S28 4 O26 O25 C12 N22 CONECT O25 1 S28 CONECT C12 3 S28 C9 C10 CONECT C9 3 C12 C5 H9 CONECT C5 3 C9 C2 H5 CONECT N22 2 S28 C13 CONECT C13 3 N22 C10 C14 CONECT C10 3 C12 C13 C6 CONECT C6 3 C10 C2 H6 CONECT C2 3 C5 C6 H2 CONECT C14 3 C13 C16 C15 CONECT C16 3 C14 O24 N23 CONECT O24 1 C16 CONECT N23 3 C16 C17 C20 CONECT C17 4 N23 C21 C15 H17 CONECT C21 4 C17 C19 C18 H21 CONECT C19 4 C21 H19 H19A H19B CONECT C18 4 C21 H18 H18A H18B CONECT C15 3 C14 C17 O27 CONECT O27 2 C15 H201 CONECT C20 4 N23 C11 H20 H20A CONECT C11 3 C20 C7 C8 CONECT C7 3 C11 C3 H7 CONECT C3 3 C7 C1 H3 CONECT C8 3 C11 C4 H8 CONECT C4 3 C8 C1 H4 CONECT C1 3 C3 C4 H1 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H201 1 O27 END HET B34 48 HETNAM B34 (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4 HETNAM 2 B34 -hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one FORMUL B34 C21 H20 N2 O4 S1 RESIDUE B35 47 CONECT C1 3 C2 C O CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT N 2 C8 C18 CONECT C5 3 C4 C H5 CONECT C6 4 O H6 H6A H6B CONECT C7 4 C4 C8 C9 H7 CONECT C8 3 N C7 C20 CONECT C 3 C1 C5 F CONECT O 2 C1 C6 CONECT F 1 C CONECT C9 4 C7 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N22 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 O16 CONECT O16 2 C15 C17 CONECT C17 4 O16 H17 H17A H17B CONECT C18 3 N N19 N21 CONECT N19 3 C18 C20 HN19 CONECT C20 3 C8 N19 H20 CONECT N21 3 C18 HN21 HN2A CONECT N22 3 C12 O23 O24 CONECT O23 1 N22 CONECT O24 1 N22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT HN2A 1 N21 END HET B35 47 HETNAM B35 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nit HETNAM 2 B35 rophenyl)ethyl]-1H-imidazol-2-amine FORMUL B35 C19 H19 F1 N4 O4 RESIDUE B36 62 CONECT CBE 3 CAK CBB CAZ CONECT CAK 3 CBE CAE HAK CONECT CAE 3 CAK CAC HAE CONECT CAC 3 CAE CAI HAC CONECT CAI 3 CAC CBB HAI CONECT CBB 3 CBE CAI CAP CONECT CAP 3 CBB CBC HAP CONECT CBC 3 CAP CAJ CBF CONECT CAJ 3 CBC CAD HAJ CONECT CAD 3 CAJ CAF HAD CONECT CAF 3 CAD CAL HAF CONECT CAL 3 CAF CBF HAL CONECT CBF 3 CBC CAL CAZ CONECT CAZ 3 CBE CBF CAW CONECT CAW 3 CAZ OAB NBH CONECT OAB 1 CAW CONECT NBH 3 CAW CAT CAS CONECT CAT 4 NBH CAR HAT HATA CONECT CAR 4 CAT CBG HAR HARA CONECT CAS 4 NBH CAQ HAS HASA CONECT CAQ 4 CAS CBG HAQ HAQA CONECT CBG 4 CAR CAQ CAU HBG CONECT CAU 4 CBG CAY HAU HAUA CONECT CAY 3 CAU CAO CAH CONECT CAO 3 CAY CBA HAO CONECT CBA 3 CAO CAM CBD CONECT CAM 3 CBA CAG HAM CONECT CAG 3 CAM CAX HAG CONECT CAX 3 CAG CAA NAV CONECT CAA 4 CAX HAA HAAA HAAB CONECT NAV 2 CAX CBD CONECT CBD 3 CBA NAV CAN CONECT CAN 3 CBD CAH HAN CONECT CAH 3 CAY CAN HAH CONECT HAK 1 CAK CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAI 1 CAI CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HBG 1 CBG CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAN 1 CAN CONECT HAH 1 CAH END HET B36 62 HETSYN B36 Anthracen-9-yl-[4-(2-methyl-quinolin-6-ylmethyl)-piperi HETSYN 2 B36 din-1-yl]-methanon HETNAM B36 6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2- HETNAM 2 B36 methylquinoline FORMUL B36 C31 H28 N2 O1 RESIDUE B37 65 CONECT C4 3 C3 N5 C12 CONECT C6 3 C1 N5 C16 CONECT C10 3 C20 C9 C11 CONECT C20 4 C10 C21 H20 H20A CONECT C21 4 C20 C24 C28 H21 CONECT C24 4 C21 C25 H24 H24A CONECT C28 4 C21 C27 H28 H28A CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C9 CONECT N5 2 C4 C6 CONECT C9 3 C10 C3 H9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C11 H12 CONECT C16 4 C6 H16 H16A H16B CONECT C25 4 C24 N26 H25 H25A CONECT N26 3 C25 C27 C38 CONECT C27 4 C28 N26 H27 H27A CONECT C38 3 N26 C39 O65 CONECT C39 3 C38 C40 C44 CONECT C40 3 C39 C41 C46 CONECT C41 3 C40 N42 C49 CONECT N42 2 C41 C43 CONECT C43 3 N42 C44 C54 CONECT C44 3 C39 C43 H44 CONECT C46 3 C40 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C41 C48 H49 CONECT C54 3 C43 C55 C59 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C54 C58 H59 CONECT O65 1 C38 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 END HET B37 65 HETSYN B37 [4-(2-Methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-(2-ph HETSYN 2 B37 enyl-quinolin-4-yl)-methanon HETNAM B37 4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}car HETNAM 2 B37 bonyl)-2-phenylquinoline FORMUL B37 C32 H29 N3 O1 RESIDUE B38 49 CONECT C4 4 C8 C1 H4 H4A CONECT C7 3 C3 C10 O12 CONECT C6 3 O2 C10 C11 CONECT C9 4 C5 N27 H9 H9A CONECT C13 3 C10 C15 H13 CONECT C8 4 C4 N27 H8 H8A CONECT C16 4 C15 H16 H16A H16B CONECT C1 4 C4 O2 C3 C5 CONECT O2 2 C6 C1 CONECT C3 4 C7 C1 H3 H3A CONECT C5 4 C9 C1 H5 H5A CONECT C10 3 C7 C6 C13 CONECT C11 3 C6 C14 H11 CONECT O12 1 C7 CONECT C14 3 C11 C15 H14 CONECT C15 3 C13 C16 C14 CONECT N27 3 C9 C8 C26 CONECT C20 3 C19 C26 C22 CONECT C21 3 C17 C22 C25 CONECT C18 3 C19 C17 H18 CONECT C19 3 C20 C18 H19 CONECT C26 3 N27 C20 O28 CONECT C17 3 C21 C18 H17 CONECT C22 3 C20 C21 N23 CONECT N23 3 C22 N24 HN23 CONECT N24 2 N23 C25 CONECT C25 3 C21 N24 H25 CONECT O28 1 C26 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H25 1 C25 CONECT HN23 1 N23 END HET B38 49 HETNAM B38 1'-(1H-indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4 HETNAM 2 B38 '-piperidin]-4(3H)-one FORMUL B38 C22 H21 N3 O3 RESIDUE B39 56 CONECT C4 4 C5 N7 C3 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C8 C2 H6 CONECT C8 4 C6 O27 H8 H8A CONECT C10 3 C12 C11 H10 CONECT C13 3 N14 C12 N7 CONECT C15 3 N16 N14 H15 CONECT C17 3 N18 N16 C12 CONECT C20 4 C19 C1 H20 H20A CONECT C21 3 C22 C26 C1 CONECT C22 3 C21 C19 C23 CONECT C24 3 C23 C25 H24 CONECT C26 3 C21 C25 H26 CONECT C19 4 C20 C22 H19 H19A CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT C1 4 C20 C21 N18 H1 CONECT N18 3 C17 C1 HN18 CONECT N16 2 C15 C17 CONECT N14 2 C13 C15 CONECT C12 3 C10 C13 C17 CONECT C11 3 C10 N7 H11 CONECT N7 3 C4 C13 C11 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C6 C3 O9 H2 CONECT O9 2 C2 HO9 CONECT O27 2 C8 S28 CONECT S28 4 O27 O29 O30 N31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT N31 3 S28 HN31 HN3A CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H1 1 C1 CONECT HN18 1 N18 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HO9 1 O9 CONECT HN31 1 N31 CONECT HN3A 1 N31 END HET B39 56 HETNAM B39 [(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]- HETNAM 2 B39 7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]m HETNAM 3 B39 ethyl sulfamate FORMUL B39 C21 H25 N5 O4 S1 RESIDUE B3A 16 CONECT CG 4 CB HG1 HG2 HG3 CONECT CB 4 CG N CA HB CONECT N 3 CB H H2 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3A 16 HETNAM B3A (3S)-3-AMINOBUTANOIC ACID FORMUL B3A C4 H9 N1 O2 RESIDUE B3B 35 CONECT O8 1 C7 CONECT C7 3 O8 C5 H1 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 C9 CONECT C1 3 C6 C2 H2 CONECT C2 3 C1 C3 H3 CONECT C3 3 C2 C4 H4 CONECT C4 3 C5 C3 H5 CONECT C9 3 C6 N10 H6 CONECT N10 2 C9 N11 CONECT N11 3 N10 C12 H7 CONECT C12 3 N11 N13 S16 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 S16 H8 CONECT S16 2 C12 C15 CONECT C17 3 C14 C18 C22 CONECT C18 3 C17 C19 H9 CONECT C19 3 C18 C20 H10 CONECT C20 3 C19 C21 H11 CONECT C21 3 C20 C22 H12 CONECT C22 3 C17 C21 H13 CONECT H1 1 C7 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C9 CONECT H7 1 N11 CONECT H8 1 C15 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C22 END HET B3B 35 HETNAM B3B 2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]me HETNAM 2 B3B thyl}benzaldehyde FORMUL B3B C17 H13 N3 O1 S1 RESIDUE B3C 107 CONECT C10 4 C9 C11 H10 H10A CONECT C12 4 N13 C11 H12 H12A CONECT C21 3 C22 C20 H21 CONECT C26 3 N25 O27 O28 CONECT C24 3 C23 C19 H24 CONECT C23 3 C24 C22 H23 CONECT C14 3 C16 N13 O15 CONECT C19 3 C24 C18 C20 CONECT C18 4 C19 C17 H18 H18A CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C14 C17 N25 H16 CONECT C7 3 O N6 C9 CONECT C5 4 C4 C45 N6 H5 CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C30 3 C31 C29 C35 CONECT C31 3 C30 C32 H31 CONECT C2 4 C3 C H2 H2A CONECT O 1 C7 CONECT C 4 C2 N H HA CONECT O46 2 C45 HO46 CONECT C45 4 C5 O46 C47 H45 CONECT C47 3 C45 O51 N48 CONECT O51 2 C47 C50 CONECT C50 3 O51 C52 C49 CONECT C52 3 C50 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C49 H55 CONECT C49 3 C50 C55 N48 CONECT N48 2 C47 C49 CONECT N6 3 C7 C5 HN6 CONECT C9 4 C10 C7 N13 H9 CONECT N13 3 C12 C14 C9 CONECT C11 4 C10 C12 O36 H11 CONECT O36 2 C11 C37 CONECT C37 4 O36 C38 H37 H37A CONECT C38 3 C37 C44 C39 CONECT C44 3 C38 C43 H44 CONECT C43 3 C44 C41 H43 CONECT C41 3 C43 CL C40 CONECT CL 4 C41 HL HLA HLB CONECT C40 3 C41 C39 H40 CONECT C39 3 C38 C40 H39 CONECT O15 1 C14 CONECT C22 3 C21 C23 H22 CONECT C20 3 C21 C19 H20 CONECT N25 3 C26 C16 HN25 CONECT O27 1 C26 CONECT O28 2 C26 C29 CONECT C29 4 C30 O28 H29 H29A CONECT C35 3 C30 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C31 C33 H32 CONECT N 3 C HN HNA CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H31 1 C31 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H 1 C CONECT HA 1 C CONECT HO46 1 O46 CONECT H45 1 C45 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H44 1 C44 CONECT H43 1 C43 CONECT HL 1 CL CONECT HLA 1 CL CONECT HLB 1 CL CONECT H40 1 C40 CONECT H39 1 C39 CONECT H22 1 C22 CONECT H20 1 C20 CONECT HN25 1 N25 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT HN 1 N CONECT HNA 1 N END HET B3C 107 HETNAM B3C benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-be HETNAM 2 B3C nzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-me HETNAM 3 B3C thylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl HETNAM 4 B3C ]carbamate FORMUL B3C C44 H51 N5 O7 RESIDUE B3D 19 CONECT OE1 2 CD HE1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG N CA HB CONECT N 3 CB H H2 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HE1 1 OE1 CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3D 19 HETSYN B3D BETA-HOMOASPARTATE HETNAM B3D 3-AMINOPENTANEDIOIC ACID FORMUL B3D C5 H9 N1 O4 RESIDUE B3E 22 CONECT N 3 CB H H2 CONECT CB 4 N CG CA HB CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 3 CD OF2 OF1 CONECT OF2 1 CE CONECT OF1 2 CE HOF1 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HOF1 1 OF1 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3E 22 HETNAM B3E (3S)-3-AMINOHEXANEDIOIC ACID FORMUL B3E C6 H11 N1 O4 RESIDUE B3H 51 CONECT O11 1 C11 CONECT C11 3 O11 C12 O41 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O21 1 C21 CONECT C21 3 O21 C22 O42 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT C41 4 O41 C42 H411 H412 CONECT O41 2 C11 C41 CONECT C42 4 C41 O42 C43 H42 CONECT O42 2 C21 C42 CONECT C43 4 C42 O43 H431 H432 CONECT O43 2 C43 HO43 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HO43 1 O43 END HET B3H 51 HETNAM B3H (2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE FORMUL B3H C16 H30 O5 RESIDUE B3I 15 CONECT C2 3 C3 C1 I1 CONECT C3 3 C2 C4 I2 CONECT C5 3 C6 C4 I3 CONECT C6 3 C5 C1 H6 CONECT C 3 O1 O2 C1 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C1 3 C2 C6 C CONECT C4 3 C3 C5 H4 CONECT I1 1 C2 CONECT I2 1 C3 CONECT I3 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT H4 1 C4 END HET B3I 15 HETNAM B3I 2,3,5-TRIIODOBENZOIC ACID FORMUL B3I C7 H3 I3 O2 RESIDUE B3K 27 CONECT N 3 CB H H2 CONECT CB 4 N CG CA HB CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD CF HE2 HE3 CONECT CF 4 CE NZ HF1 HF2 CONECT NZ 3 CF HNZ1 HNZ2 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3K 27 HETNAM B3K (3S)-3,7-DIAMINOHEPTANOIC ACID FORMUL B3K C7 H16 N2 O2 RESIDUE B3L 25 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB HA HAA CONECT CB 4 CA N CG HB CONECT N 3 CB HN HNA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE2 CE1 HD CONECT CE2 4 CD H3E2 H2E2 H1E2 CONECT CE1 4 CD H3E1 H2E1 H1E1 CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HN 1 N CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT H3E2 1 CE2 CONECT H2E2 1 CE2 CONECT H1E2 1 CE2 CONECT H3E1 1 CE1 CONECT H2E1 1 CE1 CONECT H1E1 1 CE1 CONECT OXT 2 C HXT CONECT HNA 1 N CONECT HXT 1 OXT END HET B3L 25 HETSYN B3L (S)-beta-3-homoleucine HETNAM B3L (3S)-3-amino-5-methylhexanoic acid FORMUL B3L C7 H15 N1 O2 RESIDUE B3M 23 CONECT N 3 CB HN HNA CONECT CA 4 C CB HA HAA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 N CA CG HB CONECT CG 4 CB CD HG HGA CONECT CD 4 CG SE HD HDA CONECT SE 2 CD CF CONECT CF 4 SE HF HFA HFB CONECT HN 1 N CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HF 1 CF CONECT HFA 1 CF CONECT HFB 1 CF CONECT HNA 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET B3M 23 HETNAM B3M (3R)-3-amino-5-(methylsulfanyl)pentanoic acid FORMUL B3M C6 H13 N1 O2 S1 RESIDUE B3N 47 CONECT O23 1 C13 CONECT C13 3 O23 C14 N12 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N20 C18 CONECT N20 3 C17 C22 C21 CONECT C22 4 N20 H221 H222 H223 CONECT C21 4 N20 H211 H212 H213 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N12 3 C13 C10 H12 CONECT C10 4 N12 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C1 H51 H52 CONECT C1 3 C5 O2 N3 CONECT O2 1 C1 CONECT N3 3 C1 O4 H24 CONECT O4 2 N3 H25 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H12 1 N12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H24 1 N3 CONECT H25 1 O4 END HET B3N 47 HETSYN B3N M344 HETNAM B3N 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benza HETNAM 2 B3N mide FORMUL B3N C16 H25 N3 O3 RESIDUE B3P 45 CONECT C1 4 C2 C3 H11 H12 CONECT C2 4 C1 N2 H21 H22 CONECT C3 4 C1 N1 H31 H32 CONECT N1 3 C3 C4 HN1 CONECT C4 4 N1 C5 C6 C7 CONECT C5 4 C4 O4 H51 H52 CONECT C6 4 C4 O5 H61 H62 CONECT C7 4 C4 O6 H71 H72 CONECT N2 3 C2 C8 HN2 CONECT C8 4 N2 C9 C10 C11 CONECT C9 4 C8 O1 H91 H92 CONECT C10 4 C8 O2 H101 H102 CONECT C11 4 C8 O3 H111 H112 CONECT O1 2 C9 HO1 CONECT O2 2 C10 HO2 CONECT O3 2 C11 HO3 CONECT O4 2 C5 HO4 CONECT O5 2 C6 HO5 CONECT O6 2 C7 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET B3P 45 HETNAM B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLA HETNAM 2 B3P MINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL FORMUL B3P C11 H26 N2 O6 RESIDUE B3Q 23 CONECT N 3 CB HN HNA CONECT CB 4 N CG CA HB CONECT CG 4 CB HG HGA CD CONECT CA 4 CB C HA HAA CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HA 1 CA CONECT HAA 1 CA CONECT HNA 1 N CONECT CD 4 CG CE H8 H9 CONECT OXT 2 C HXT CONECT CE 3 CD NF2 OF1 CONECT H8 1 CD CONECT H9 1 CD CONECT HXT 1 OXT CONECT NF2 3 CE H11 H12 CONECT OF1 1 CE CONECT H11 1 NF2 CONECT H12 1 NF2 END HET B3Q 23 HETSYN B3Q (S)-beta-3-homoglutamine HETNAM B3Q (3S)-3,6-diamino-6-oxohexanoic acid FORMUL B3Q C6 H12 N2 O3 RESIDUE B3R 13 CONECT C1 3 C2 C4 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 BR8 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C3 C5 H6 CONECT O7 2 C1 HO7 CONECT BR8 1 C3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 END HET B3R 13 HETNAM B3R 3-bromophenol FORMUL B3R C6 H5 Br1 O1 RESIDUE B3S 17 CONECT N 3 CB H H2 CONECT OD 2 CG HD CONECT CG 4 OD CB HG3 HG2 CONECT CB 4 N CG CA HB CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HD 1 OD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3S 17 HETNAM B3S (3R)-3-AMINO-4-HYDROXYBUTANOIC ACID FORMUL B3S C4 H9 N1 O3 RESIDUE B3T 20 CONECT CG 4 OD1 CD2 CB HG CONECT OD1 2 CG HOD1 CONECT CD2 4 CG H1D2 H2D2 H3D2 CONECT CB 4 CG N CA HB CONECT N 3 CB HN HNA CONECT CA 4 CB C HA HAA CONECT C 3 CA O OXT CONECT O 1 C CONECT HG 1 CG CONECT HOD1 1 OD1 CONECT H1D2 1 CD2 CONECT H2D2 1 CD2 CONECT H3D2 1 CD2 CONECT HB 1 CB CONECT HN 1 N CONECT HA 1 CA CONECT HAA 1 CA CONECT HNA 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET B3T 20 HETNAM B3T 3-amino-2,3,5-trideoxy-D-threo-pentonic acid FORMUL B3T C5 H11 N1 O3 RESIDUE B3U 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT NE2 2 CD2 CE1 CONECT CE1 3 NE2 ND1 NT CONECT ND1 3 CG CE1 HND1 CONECT NT 3 CE1 HNT HNTA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD2 1 CD2 CONECT HND1 1 ND1 CONECT HNT 1 NT CONECT HNTA 1 NT CONECT HXT 1 OXT END HET B3U 22 HETNAM B3U 2-amino-L-histidine FORMUL B3U C6 H10 N4 O2 RESIDUE B3V 41 CONECT N1 3 S1 C13 H1 CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 C8 CONECT C2 4 O06 H21C H22C H23C CONECT N2 3 C11 C17 C19 CONECT O2 1 S1 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 O06 CONECT C7 3 C6 C8 H7 CONECT C11 4 N2 C13 H111 H112 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C13 4 N1 C11 H131 H132 CONECT C16 4 C17 H161 H162 H163 CONECT C17 4 N2 C16 H171 H172 CONECT O06 2 C2 C6 CONECT C19 4 N2 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H1 1 N1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET B3V 41 HETNAM B3V N-[2-(diethylamino)ethyl]-3-methoxy-benzenesulfonamide FORMUL B3V C13 H22 N2 O3 S1 RESIDUE B3W 37 CONECT O2 1 S1 CONECT S1 4 O2 O1 N4 C5 CONECT O1 1 S1 CONECT N4 3 S1 C22 H4 CONECT C22 4 N4 C21 H221 H222 CONECT C21 4 C22 N17 H211 H212 CONECT N17 3 C21 C16 C11 CONECT C16 4 N17 C20 H161 H162 CONECT C20 4 C16 H201 H202 H203 CONECT C5 3 S1 C10 C6 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 CL8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT C11 4 N17 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT CL8 1 C8 CONECT H4 1 N4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET B3W 37 HETNAM B3W 4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide FORMUL B3W C12 H19 Cl1 N2 O2 S1 RESIDUE B3X 20 CONECT OE1 1 CD CONECT CD 3 OE1 NE2 CG CONECT NE2 3 CD HE21 HE22 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG N CA HB CONECT N 3 CB H H2 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET B3X 20 HETNAM B3X (3S)-3,5-DIAMINO-5-OXOPENTANOIC ACID FORMUL B3X C5 H10 N2 O3 RESIDUE B3Y 27 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA N CG HB CONECT N 3 CB H H2 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG CE2 CE1 CONECT CE2 3 CD CF2 HE2 CONECT CF2 3 CE2 CZ HF2 CONECT CZ 3 CF2 OH CF1 CONECT OH 2 CZ HOH CONECT CF1 3 CZ CE1 HF1 CONECT CE1 3 CD CF1 HE1 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT H 1 N CONECT H2 1 N CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 CE2 CONECT HF2 1 CF2 CONECT HOH 1 OH CONECT HF1 1 CF1 CONECT HE1 1 CE1 END HET B3Y 27 HETNAM B3Y (3S)-3-AMINO-4-(4-HYDROXYPHENYL)BUTANOIC ACID FORMUL B3Y C10 H13 N1 O3 RESIDUE B3Z 37 CONECT O1 1 S1 CONECT S1 4 O1 O2 N4 C5 CONECT O2 1 S1 CONECT N4 3 S1 C22 H4 CONECT C22 4 N4 C21 H221 H222 CONECT C21 4 C22 N17 H211 H212 CONECT N17 3 C21 C16 C11 CONECT C16 4 N17 C20 H161 H162 CONECT C20 4 C16 H201 H202 H203 CONECT C5 3 S1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 F09 CONECT C11 4 N17 C12 H111 H112 CONECT F09 1 C10 CONECT C12 4 C11 H121 H122 H123 CONECT H4 1 N4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET B3Z 37 HETNAM B3Z N-[2-(diethylamino)ethyl]-2-fluoranyl-benzenesulfonamid HETNAM 2 B3Z e FORMUL B3Z C12 H19 F1 N2 O2 S1 RESIDUE B40 26 CONECT N 3 CA CM HN CONECT CA 4 N C CB HA CONECT C 4 CA H HB HC CONECT CB 4 CA CG HBA HBB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 N HM HMA HMB CONECT HN 1 N CONECT HA 1 CA CONECT H 1 C CONECT HB 1 C CONECT HC 1 C CONECT HBA 1 CB CONECT HBB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM END HET B40 26 HETSYN B40 Methamphetamine HETNAM B40 (2S)-N-methyl-1-phenylpropan-2-amine FORMUL B40 C10 H15 N1 RESIDUE B41 29 CONECT O1 2 CE1 CT CONECT O2 2 CZ CT CONECT N 3 CA CM HN CONECT CA 4 N C CB HA CONECT C 4 CA H HB HC CONECT CB 4 CA CG HBA HBB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 O1 CD1 CZ CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 O2 CE1 CE2 CONECT CM 4 N HM HMA HMB CONECT CT 4 O1 O2 HT HTA CONECT HN 1 N CONECT HA 1 CA CONECT H 1 C CONECT HB 1 C CONECT HC 1 C CONECT HBA 1 CB CONECT HBB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM CONECT HT 1 CT CONECT HTA 1 CT END HET B41 29 HETSYN B41 3,4 methylenedioxy-n-methylamphetamine, MDMA, Ecstasy HETNAM B41 (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine FORMUL B41 C11 H15 N1 O2 RESIDUE B42 70 CONECT O33 1 S36 CONECT S36 4 O33 O32 C21 N28 CONECT O32 1 S36 CONECT C21 4 S36 H21 H21A H21B CONECT N28 3 S36 C5 HN28 CONECT C5 3 N28 C2 C3 CONECT C2 3 C5 C1 H2 CONECT C3 3 C5 C6 H3 CONECT C6 3 C3 S35 C4 CONECT S35 4 C6 O30 O31 N26 CONECT O30 1 S35 CONECT O31 1 S35 CONECT N26 2 S35 C9 CONECT C9 3 N26 N25 C7 CONECT N25 3 C9 C4 HN25 CONECT C4 3 C6 N25 C1 CONECT C1 3 C2 C4 H1 CONECT C7 3 C9 C10 C8 CONECT C10 3 C7 O29 N27 CONECT O29 1 C10 CONECT N27 3 C10 C16 C15 CONECT C16 4 N27 C14 C13 H16 CONECT C14 4 C16 C12 H14 H14A CONECT C12 4 C14 C11 H12 H12A CONECT C13 4 C16 C11 H13 H13A CONECT C11 4 C12 C13 H11 H11A CONECT C15 4 N27 C17 H15 H15A CONECT C17 4 C15 C18 C8 C22 CONECT C18 4 C17 H18 H18A H18B CONECT C8 3 C7 C17 O34 CONECT O34 2 C8 HO34 CONECT C22 4 C17 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C20 C19 H24 CONECT C20 4 C24 H20 H20A H20B CONECT C19 4 C24 H19 H19A H19B CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN28 1 N28 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN25 1 N25 CONECT H1 1 C1 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO34 1 O34 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET B42 70 HETSYN B42 N-[3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methyl HETSYN 2 B42 butyl)-2-oxo-6H-pyridin-3-yl]-1,1-dioxo-4H-benzo[e][1,2 HETSYN 3 B42 ,4]thiadiazin-7-yl]methanesulfonamide HETNAM B42 N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methyl HETNAM 2 B42 butyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxid HETNAM 3 B42 o-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide FORMUL B42 C24 H34 N4 O6 S2 RESIDUE B43 50 CONECT N1 3 C1 HN1 HN1A CONECT C1 3 N1 N4 C2 CONECT N4 2 C1 C23 CONECT C23 3 N4 N3 H23 CONECT N3 2 C23 C22 CONECT C22 3 N3 C2 N2 CONECT C2 3 C1 C22 C3 CONECT N2 3 C22 C17 C16 CONECT C17 4 N2 C21 C18 H17 CONECT C21 4 C17 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C17 C19 H18 H18A CONECT C16 3 N2 C3 H16 CONECT C3 3 C2 C16 C4 CONECT C4 3 C3 C15 C5 CONECT C15 3 C4 C14 H15 CONECT C14 3 C15 C7 H14 CONECT C7 3 C14 C6 O CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT O 2 C7 C8 CONECT C8 3 O C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET B43 50 HETSYN B43 7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyri HETSYN 2 B43 midin-4-amine HETNAM B43 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin- HETNAM 2 B43 7-yl-cyclopentane FORMUL B43 C23 H22 N4 O1 RESIDUE B44 63 CONECT O1 2 C1 P1 CONECT C7 3 N9 N3 C8 CONECT O2 2 C5 C2 CONECT C6 3 N1 N3 H6 CONECT C1 4 O1 C2 H1 H1A CONECT N1 2 C6 C9 CONECT C5 4 O2 C4 N9 H5 CONECT C4 4 C5 C3 O4 H4 CONECT C3 4 C4 C2 O3 H3 CONECT C2 4 O2 C1 C3 H2 CONECT O13 2 P3 HO13 CONECT P3 4 O13 O7 O10 O12 CONECT O7 2 P3 HO7 CONECT O10 1 P3 CONECT O12 2 P3 P2 CONECT P2 4 O12 O6 O9 O11 CONECT O6 2 P2 HO6 CONECT O9 1 P2 CONECT O11 2 P2 P1 CONECT P1 4 O1 O11 O5 O8 CONECT O5 1 P1 CONECT O8 2 P1 HO8 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT N9 3 C7 C5 C13 CONECT N3 2 C7 C6 CONECT C13 3 N9 N7 H13 CONECT N7 2 C13 C8 CONECT C8 3 C7 N7 C9 CONECT C9 3 N1 C8 N6 CONECT N6 3 C9 C10 HN6 CONECT C10 4 N6 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C18 C14 CONECT C18 3 C12 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C12 C15 H14 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO13 1 O13 CONECT HO7 1 O7 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H13 1 C13 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 END HET B44 63 HETNAM B44 N-(2-phenylethyl)adenosine 5'-(tetrahydrogen triphospha HETNAM 2 B44 te) FORMUL B44 C18 H24 N5 O13 P3 RESIDUE B45 63 CONECT C6 3 C1 C5 H6 CONECT C21 3 C22 C20 H21 CONECT C22 3 C21 C23 H22 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C17 3 C16 C18 H17 CONECT C19 3 C18 C14 H19 CONECT C24 3 C23 C25 H24 CONECT C20 3 C21 C16 C25 CONECT C16 3 C17 C20 C13 CONECT C18 3 C17 C19 C28 CONECT C13 3 C16 C14 C12 CONECT C14 3 C19 C13 N9 CONECT C3 3 C2 C4 N9 CONECT C23 3 C22 C24 F27 CONECT C2 3 C1 C3 CL8 CONECT C4 3 C5 C3 CL7 CONECT C25 3 C24 C20 CL26 CONECT C10 3 N11 N9 O15 CONECT C12 4 C13 N11 H12 H12A CONECT C29 4 C30 C28 H29 H29A CONECT C33 4 C32 C28 H33 H33A CONECT C30 4 C29 N31 H30 H30A CONECT C32 4 C33 N31 H32 H32A CONECT C28 4 C18 C29 C33 H28 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 H36 H36A H36B CONECT C34 4 C35 C36 N31 H34 CONECT N11 3 C10 C12 HN11 CONECT N9 3 C14 C3 C10 CONECT N31 3 C30 C32 C34 CONECT O15 1 C10 CONECT F27 1 C23 CONECT CL8 1 C2 CONECT CL7 1 C4 CONECT CL26 1 C25 CONECT H6 1 C6 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H28 1 C28 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H34 1 C34 CONECT HN11 1 N11 END HET B45 63 HETNAM B45 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1 HETNAM 2 B45 -(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2 HETNAM 3 B45 (1H)-one FORMUL B45 C28 H27 Cl3 F1 N3 O1 RESIDUE B46 52 CONECT O1 1 C2 CONECT C2 3 O1 N3 O28 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 H4 H4A CONECT C5 3 C4 C6 N9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 C11 CONECT N8 3 C7 N9 HN8 CONECT N9 2 C5 N8 CONECT C11 3 C7 S12 C15 CONECT S12 2 C11 C13 CONECT C13 3 S12 N14 C22 CONECT N14 2 C13 C15 CONECT C15 3 C11 N14 N16 CONECT N16 3 C15 C17 C21 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N16 C20 H21 H21A CONECT C22 3 C13 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 C22 N26 H27 CONECT O28 2 C2 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 2 C29 C31 CONECT C31 2 C30 H31 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT HN8 1 N8 END HET B46 52 HETNAM B46 prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3 HETNAM 2 B46 -thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate FORMUL B46 C21 H22 N6 O2 S1 RESIDUE B47 52 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 HN5 CONECT C6 4 N5 C7 H6 H6A CONECT C7 3 C6 C8 N11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C13 CONECT N10 3 C9 N11 HN10 CONECT N11 2 C7 N10 CONECT C13 3 C9 S14 C17 CONECT S14 2 C13 C15 CONECT C15 3 S14 N16 C25 CONECT N16 2 C15 C17 CONECT C17 3 C13 N16 N18 CONECT N18 3 C17 C19 C24 CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 O22 C23 H21 CONECT O22 2 C21 HO22 CONECT C23 4 C21 C24 H23 H23A CONECT C24 4 N18 C23 H24 H24A CONECT C25 3 C15 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT HN10 1 N10 END HET B47 52 HETNAM B47 methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-th HETNAM 2 B47 iazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate FORMUL B47 C20 H23 N5 O3 S1 RESIDUE B48 29 CONECT C1 4 S2 H1 H1A H1B CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 N8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C9 CONECT N6 3 C5 N8 HN6 CONECT N8 2 C3 N6 CONECT C9 3 C5 S10 C13 CONECT S10 2 C9 C11 CONECT C11 3 S10 N12 C15 CONECT N12 2 C11 C13 CONECT C13 3 C9 N12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 C11 C16 S19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 S19 H18 CONECT S19 2 C15 C18 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN6 1 N6 END HET B48 29 HETNAM B48 4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiop HETNAM 2 B48 hen-2-yl-1,3-thiazole FORMUL B48 C12 H11 N3 S3 RESIDUE B49 56 CONECT C4 4 C14 H4 H4A H4B CONECT C5 3 C6 C15 H5 CONECT C6 3 C5 C16 H6 CONECT C7 3 C15 C17 H7 CONECT C13 3 C3 C18 C19 CONECT C15 3 C5 C7 F29 CONECT C17 3 C7 C20 C16 CONECT C20 3 C17 C21 C12 CONECT C21 3 C20 N24 O27 CONECT C22 3 C19 N25 O28 CONECT C3 4 C13 H3 H3A H3B CONECT C12 3 C20 C18 H12 CONECT C14 3 C4 C19 N23 CONECT C16 3 C6 C17 N24 CONECT C18 3 C13 C12 N23 CONECT C19 3 C13 C22 C14 CONECT N23 3 C14 C18 HN23 CONECT N24 3 C21 C16 HN24 CONECT N25 3 C22 HN25 C37 CONECT O27 1 C21 CONECT O28 1 C22 CONECT F29 1 C15 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H12 1 C12 CONECT HN23 1 N23 CONECT HN24 1 N24 CONECT HN25 1 N25 CONECT C37 4 N25 C38 H14 H15 CONECT C38 4 C37 N4 H16 H17 CONECT N4 3 C38 C39 C40 CONECT C39 4 N4 C42 H18 H19 CONECT C40 4 N4 C41 H20 H21 CONECT C41 4 C40 H22 H23 H24 CONECT C42 4 C39 H25 H26 H27 CONECT H14 1 C37 CONECT H15 1 C37 CONECT H16 1 C38 CONECT H17 1 C38 CONECT H18 1 C39 CONECT H19 1 C39 CONECT H20 1 C40 CONECT H21 1 C40 CONECT H22 1 C41 CONECT H23 1 C41 CONECT H24 1 C41 CONECT H25 1 C42 CONECT H26 1 C42 CONECT H27 1 C42 END HET B49 56 HETSYN B49 SUNITINIB HETNAM B49 N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-di HETNAM 2 B49 hydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol HETNAM 3 B49 e-3-carboxamide FORMUL B49 C22 H27 F1 N4 O2 RESIDUE B4C 97 CONECT C10 3 C9 C11 H10 CONECT C12 3 C13 C11 H12 CONECT C21 3 C20 C22 H21 CONECT C28 4 C27 C29 H28 H28A CONECT C27 4 C28 C26 H27 H27A CONECT C26 4 C27 C25 H26 H26A CONECT C25 4 C26 C30 N4 H25 CONECT C24 3 C15 O4 N4 CONECT C23 3 C18 C22 H23 CONECT C13 3 C12 C8 H13 CONECT C14 3 C5 O3 N3 CONECT C19 3 C18 C20 H19 CONECT C18 3 C23 C19 C17 CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C24 C16 N3 H15 CONECT C8 3 C13 C7 C9 CONECT C7 4 C8 O2 H7 H7A CONECT C5 4 C14 C4 N2 H5 CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C30 4 C25 C31 O5 H30 CONECT C31 3 C30 O6 N6 CONECT C2 4 C3 C1 H2 H2A CONECT C9 3 C10 C8 H9 CONECT C11 3 C10 C12 H11 CONECT O2 2 C7 C6 CONECT C6 3 O2 O1 N2 CONECT O1 1 C6 CONECT N2 3 C5 C6 HN2 CONECT C1 4 C2 N1 H1 H1A CONECT N1 3 C1 HN1 HN1A CONECT O3 1 C14 CONECT N3 3 C14 C15 HN3 CONECT C20 3 C21 C19 H20 CONECT C22 3 C21 C23 H22 CONECT O4 1 C24 CONECT N4 3 C25 C24 HN4 CONECT C29 4 C28 N5 H29 H29A CONECT O5 2 C30 HO5 CONECT O6 2 C31 C37 CONECT C37 3 O6 C36 C32 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C37 C33 N6 CONECT N6 2 C31 C32 CONECT N5 3 C29 HN5 HN5A CONECT H10 1 C10 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H30 1 C30 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN3 1 N3 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HN4 1 N4 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HO5 1 O5 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET B4C 97 HETNAM B4C benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1 HETNAM 2 B4C ,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-p HETNAM 3 B4C henylpropyl]carbamoyl}pentyl]carbamate FORMUL B4C C37 H48 N6 O6 RESIDUE B4D 36 CONECT C01 3 C02 H01 H01A CONECT C02 3 C01 C03 H02 CONECT C03 4 C02 S04 H03 H03A CONECT S04 2 C03 C05 CONECT C05 4 S04 C06 H05 H05A CONECT C06 4 C05 N07 N22 H06 CONECT N07 3 C06 C08 HN07 CONECT C08 3 N07 C09 C18 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 CL11 C12 CONECT CL11 1 C10 CONECT C12 3 C10 S13 C17 CONECT S13 4 C12 N14 O15 O16 CONECT N14 3 S13 HN14 HN1A CONECT O15 1 S13 CONECT O16 1 S13 CONECT C17 3 C12 C18 H17 CONECT C18 3 C08 C17 S19 CONECT S19 4 C18 O20 O21 N22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 C06 S19 HN22 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT HN07 1 N07 CONECT H09 1 C09 CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT H17 1 C17 CONECT HN22 1 N22 END HET B4D 36 HETNAM B4D (3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-di HETNAM 2 B4D hydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxi HETNAM 3 B4D de FORMUL B4D C11 H14 Cl1 N3 O4 S3 RESIDUE B4F 78 CONECT O1 1 C1 CONECT C1 3 O1 N1 N2 CONECT N1 3 C1 C3 H1 CONECT N2 3 C1 C2 H2 CONECT C2 4 N2 C3 C5 H3 CONECT C3 4 N1 C2 C4 H4 CONECT C4 4 C3 S1 H5 H6 CONECT S1 2 C4 C5 CONECT C5 4 C2 S1 C6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 H12 H13 CONECT C9 4 C8 C10 H14 H15 CONECT C10 3 C9 O2 N3 CONECT O2 1 C10 CONECT N3 3 C10 C11 H16 CONECT C11 4 N3 C12 H17 H18 CONECT C12 4 C11 N4 H19 H20 CONECT N4 3 C12 C13 H21 CONECT C13 3 N4 O3 C14 CONECT O3 1 C13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C19 H22 CONECT C16 3 C14 C17 H23 CONECT C17 3 C16 C18 H24 CONECT C18 3 C17 C19 C21 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 O4 O5 CONECT O4 2 C20 H25 CONECT O5 1 C20 CONECT C21 3 C18 C22 C29 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H26 CONECT C24 3 C23 C25 H27 CONECT C25 3 C24 O6 C26 CONECT O6 2 C25 H28 CONECT C26 3 C25 C27 H29 CONECT C27 3 C22 C26 O7 CONECT O7 2 C27 C28 CONECT C28 3 O7 C29 C30 CONECT C29 3 C21 C28 C33 CONECT C30 3 C28 C31 H30 CONECT C31 3 C30 O8 C32 CONECT O8 1 C31 CONECT C32 3 C31 C33 H31 CONECT C33 3 C29 C32 H32 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 N3 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 N4 CONECT H22 1 C15 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 O4 CONECT H26 1 C23 CONECT H27 1 C24 CONECT H28 1 O6 CONECT H29 1 C26 CONECT H30 1 C30 CONECT H31 1 C32 CONECT H32 1 C33 END HET B4F 78 HETNAM B4F biotin-4-fluorescein FORMUL B4F C33 H32 N4 O8 S1 RESIDUE B4G 66 CONECT O1 2 C1A H1 CONECT O2 2 C2A H2 CONECT O3 2 C3A H3 CONECT O4 2 CJ1 C4A CONECT O5 2 C1A C5A CONECT CJ1 4 O4 CJ2 OJ5 HJ1 CONECT CJ2 4 CJ1 CJ3 OJ2 HJ2 CONECT CJ3 4 CJ2 CJ4 OJ3 HJ3 CONECT CJ4 4 CJ3 CJ5 OJ4 HJ4 CONECT CJ5 4 CJ4 CJ6 OJ5 HJ5 CONECT CJ6 4 CJ5 OJ6 HJ61 HJ62 CONECT OJ5 2 CJ1 CJ5 CONECT OJ2 2 CJ2 HA CONECT OJ3 2 CJ3 HB CONECT OJ4 2 CJ4 CQ1 CONECT OJ6 2 CJ6 HJ6 CONECT CQ1 4 OJ4 CQ2 OQ5 HQ1 CONECT CQ2 4 CQ1 CQ3 OQ2 HQ2 CONECT CQ3 4 CQ2 CQ4 OQ3 HQ3 CONECT CQ4 4 CQ3 CQ5 OQ4 HQ4 CONECT CQ5 4 CQ4 CQ6 OQ5 HQ5 CONECT CQ6 4 CQ5 OQ6 HQ61 HQ62 CONECT OQ5 2 CQ1 CQ5 CONECT OQ2 2 CQ2 HC CONECT OQ3 2 CQ3 HD CONECT OQ4 2 CQ4 HE CONECT OQ6 2 CQ6 HQ6 CONECT C1A 4 O1 O5 C2A H1A CONECT C2A 4 O2 C1A C3A H2A CONECT C3A 4 O3 C2A C4A H3A CONECT C4A 4 O4 C3A C5A H4A CONECT C5A 4 O5 C4A C6A H5A CONECT C6A 4 C5A O6 HC6A H6A1 CONECT O6 2 C6A H6 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 O3 CONECT HJ1 1 CJ1 CONECT HJ2 1 CJ2 CONECT HJ3 1 CJ3 CONECT HJ4 1 CJ4 CONECT HJ5 1 CJ5 CONECT HJ61 1 CJ6 CONECT HJ62 1 CJ6 CONECT HA 1 OJ2 CONECT HB 1 OJ3 CONECT HJ6 1 OJ6 CONECT HQ1 1 CQ1 CONECT HQ2 1 CQ2 CONECT HQ3 1 CQ3 CONECT HQ4 1 CQ4 CONECT HQ5 1 CQ5 CONECT HQ61 1 CQ6 CONECT HQ62 1 CQ6 CONECT HC 1 OQ2 CONECT HD 1 OQ3 CONECT HE 1 OQ4 CONECT HQ6 1 OQ6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT HC6A 1 C6A CONECT H6A1 1 C6A CONECT H6 1 O6 END HET B4G 66 HETSYN B4G BETA-1,4-GALACTOTRIOSIDE HETNAM B4G GALACTOTRIOSE FORMUL B4G C18 H32 O16 RESIDUE B4M 5 CONECT C1 4 BR2 BR1 BR3 H1 CONECT BR2 1 C1 CONECT BR1 1 C1 CONECT BR3 1 C1 CONECT H1 1 C1 END HET B4M 5 HETSYN B4M Bromoform HETNAM B4M tris(bromanyl)methane FORMUL B4M C1 H1 Br3 RESIDUE B4N 32 CONECT CAG 3 CAK CAQ HAG CONECT CAK 3 CAG CAS HAK CONECT CAS 3 CAK NAU CAL CONECT NAU 3 CAS OAD OAA CONECT OAD 1 NAU CONECT OAA 1 NAU CONECT CAL 3 CAS CAH HAL CONECT CAH 3 CAL CAQ HAH CONECT CAQ 3 CAG CAH OAO CONECT OAO 2 CAQ PAW CONECT PAW 4 OAO OAF OAC OAP CONECT OAF 2 PAW HOAF CONECT OAC 1 PAW CONECT OAP 2 PAW CAR CONECT CAR 3 OAP CAI CAJ CONECT CAI 3 CAR CAM HAI CONECT CAM 3 CAI CAT HAM CONECT CAT 3 CAM NAV CAN CONECT NAV 3 CAT OAE OAB CONECT OAE 1 NAV CONECT OAB 1 NAV CONECT CAN 3 CAT CAJ HAN CONECT CAJ 3 CAR CAN HAJ CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HOAF 1 OAF CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAJ 1 CAJ END HET B4N 32 HETNAM B4N bis(4-nitrophenyl) hydrogen phosphate FORMUL B4N C12 H9 N2 O8 P1 RESIDUE B4P 81 CONECT PA 4 O1A O2A O3A O5E CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O5F CONECT O1D 1 PD CONECT O2D 2 PD HOD2 CONECT O5E 2 PA C5E CONECT C5E 4 O5E C4E H51A H52A CONECT C4E 4 C5E O4E C3E H4E CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3E CONECT O3E 2 C3E HO3A CONECT C2E 4 C3E O2E C1E H2E CONECT O2E 2 C2E HO2A CONECT C1E 4 O4E C2E N9A H1E CONECT N9A 3 C1E C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5F 2 PD C5F CONECT C5F 4 O5F C4F H51B H52B CONECT C4F 4 C5F O4F C3F H4F CONECT O4F 2 C4F C1F CONECT C3F 4 C4F O3F C2F H3F CONECT O3F 2 C3F HO3B CONECT C2F 4 C3F O2F C1F H2F CONECT O2F 2 C2F HO2B CONECT C1F 4 O4F C2F N9B H1F CONECT N9B 3 C1F C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B N6B N1B CONECT N6B 3 C6B H61B H62B CONECT N1B 2 C6B C2B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOD2 1 O2D CONECT H51A 1 C5E CONECT H52A 1 C5E CONECT H4E 1 C4E CONECT H3E 1 C3E CONECT HO3A 1 O3E CONECT H2E 1 C2E CONECT HO2A 1 O2E CONECT H1E 1 C1E CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51B 1 C5F CONECT H52B 1 C5F CONECT H4F 1 C4F CONECT H3F 1 C3F CONECT HO3B 1 O3F CONECT H2F 1 C2F CONECT HO2B 1 O2F CONECT H1F 1 C1F CONECT H8B 1 C8B CONECT H61B 1 N6B CONECT H62B 1 N6B CONECT H2B 1 C2B END HET B4P 81 HETNAM B4P BIS(ADENOSINE)-5'-TETRAPHOSPHATE FORMUL B4P C20 H28 N10 O19 P4 RESIDUE B4S 30 CONECT O2 1 S CONECT S 4 O2 O1 N C10 CONECT O1 1 S CONECT N 3 S H1 H2 CONECT C10 3 S C9 C11 CONECT C9 3 C10 C8 H3 CONECT C8 3 C9 C7 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C7 H6 CONECT C7 3 C8 C12 C6 CONECT C6 3 C7 C13 C5 CONECT C13 3 C6 C1 H7 CONECT C1 3 C13 F1 C2 CONECT F1 1 C1 CONECT C5 3 C6 C4 H8 CONECT C4 3 C5 C2 H9 CONECT C2 3 C1 C4 C3 CONECT C3 4 C2 F2 F3 F4 CONECT F2 1 C3 CONECT F3 1 C3 CONECT F4 1 C3 CONECT H1 1 N CONECT H2 1 N CONECT H3 1 C9 CONECT H4 1 C8 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C5 CONECT H9 1 C4 END HET B4S 30 HETNAM B4S 3'-fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide FORMUL B4S C13 H9 F4 N1 O2 S1 RESIDUE B4W 41 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 N19 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 N20 N21 CONECT C08 3 C09 N19 N20 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 O23 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT C15 4 C16 C18 N21 H15 CONECT C16 4 C15 N22 H161 H162 CONECT C17 4 C18 N22 H171 H172 CONECT C18 4 C15 C17 H181 H182 CONECT N19 2 C05 C08 CONECT N20 2 C07 C08 CONECT N21 3 C07 C15 H21 CONECT N22 3 C16 C17 H22 CONECT O23 2 C10 H23 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H21 1 N21 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H23 1 O23 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H22 1 N22 CONECT H171 1 C17 CONECT H172 1 C17 END HET B4W 41 HETNAM B4W 2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL FORMUL B4W C18 H18 N4 O1 RESIDUE B50 74 CONECT CAA 4 NBI HAA HAAA HAAB CONECT OAB 1 CBA CONECT OAC 2 CAP HOAC CONECT OAD 2 CBH HOAD CONECT CLAE 1 CBB CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAJ HAH CONECT CAI 3 CAG CBD HAI CONECT CAJ 3 CAH CBD HAJ CONECT CAK 3 CAM CBB HAK CONECT CAL 3 CAN CBB HAL CONECT CAM 3 CAK CBC HAM CONECT CAN 3 CAL CBC HAN CONECT CAO 3 CBE NBK HAO CONECT CAP 4 OAC CBH HAP HAPA CONECT CAQ 4 CAR CAT HAQ HAQA CONECT CAR 4 CAQ NAZ HAR HARA CONECT CAS 4 CAY CBH HAS HASA CONECT CAT 4 CAQ NBJ HAT HATA CONECT CAU 4 CAW NBI HAU HAUA CONECT CAV 4 CAX NBI HAV HAVA CONECT CAW 4 CAU NBJ HAW HAWA CONECT CAX 4 CAV NBJ HAX HAXA CONECT CAY 4 CAS NBK HAY HAYA CONECT NAZ 3 CAR CBA HNAZ CONECT CBA 3 OAB NAZ CBG CONECT CBB 3 CLAE CAK CAL CONECT CBC 3 CAM CAN CBE CONECT CBD 3 CAI CAJ CBF CONECT CBE 3 CAO CBC CBF CONECT CBF 3 CBD CBE CBG CONECT CBG 3 CBA CBF NBK CONECT CBH 4 OAD CAP CAS HBH CONECT NBI 3 CAA CAU CAV CONECT NBJ 3 CAT CAW CAX CONECT NBK 3 CAO CAY CBG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HNAZ 1 NAZ CONECT HBH 1 CBH END HET B50 74 HETNAM B50 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4- HETNAM 2 B50 methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carb HETNAM 3 B50 oxamide FORMUL B50 C29 H37 Cl1 N4 O3 RESIDUE B51 8 CONECT S1 3 FE1 FE2 NI1 CONECT FE1 3 S1 S2 S3 CONECT S2 3 FE1 FE3 NI1 CONECT S3 3 FE1 FE2 FE3 CONECT FE2 3 S1 S3 S4 CONECT FE3 3 S2 S3 S4 CONECT S4 3 FE2 FE3 NI1 CONECT NI1 3 S1 S2 S4 END HET B51 8 HETNAM B51 NICKEL/IRON/SULFUR CLUSTER FORMUL B51 Fe3 Ni1 S4 RESIDUE B52 30 CONECT C2 3 C1 N4 N1 CONECT C3 3 N1 N6 N2 CONECT C4 3 C1 O4 N2 CONECT C1 3 C2 C4 C12 CONECT O18 2 C17 H11 CONECT C17 3 O18 O19 C15 CONECT O19 1 C17 CONECT C15 4 C17 C16 C11 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C11 3 C15 C12 N3 CONECT C12 3 C1 C11 O13 CONECT O13 1 C12 CONECT N3 2 C11 N4 CONECT N4 3 C2 N3 C14 CONECT C14 4 N4 H14 H14A H14B CONECT O4 1 C4 CONECT N1 2 C2 C3 CONECT N6 3 C3 HN6 HN6A CONECT N2 3 C3 C4 HN2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN2 1 N2 CONECT H11 1 O18 END HET B52 30 HETNAM B52 (2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropy HETNAM 2 B52 rimido[4,5-c]pyridazin-3-yl)propanoic acid FORMUL B52 C10 H11 N5 O4 RESIDUE B53 16 CONECT O10 1 N9 CONECT N9 2 O10 C4 CONECT C4 3 N9 C1 C7 CONECT C1 3 C4 O2 N3 CONECT O2 1 C1 CONECT C7 3 C4 N12 N6 CONECT N12 3 C7 HN12 HN1A CONECT N6 2 C7 C5 CONECT C5 3 N6 N8 N3 CONECT N8 3 C5 HN8 HN8A CONECT N3 3 C1 C5 H5 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H5 1 N3 END HET B53 16 HETNAM B53 2,6-diamino-5-nitrosopyrimidin-4(3H)-one FORMUL B53 C4 H5 N5 O2 RESIDUE B54 39 CONECT O22 2 C21 HO22 CONECT C21 3 O22 O23 C18 CONECT O23 1 C21 CONECT C18 3 C21 C19 C17 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C15 H20 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C20 C16 O14 CONECT O14 2 C15 C13 CONECT C13 4 O14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 N10 H11 H11A CONECT N10 3 C11 C4 HN10 CONECT C4 3 N10 C5 N1 CONECT C5 3 C4 N9 C2 CONECT N9 2 C5 O24 CONECT O24 1 N9 CONECT C2 3 C5 O8 N2 CONECT O8 1 C2 CONECT N2 3 C2 C1 H15 CONECT C1 3 N2 N1 N7 CONECT N1 2 C4 C1 CONECT N7 3 C1 HN7 HN7A CONECT HO22 1 O22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN10 1 N10 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H15 1 N2 END HET B54 39 HETNAM B54 4-{3-[(2-amino-5-nitroso-6-oxo-1,6-dihydropyrimidin-4-y HETNAM 2 B54 l)amino]propoxy}benzoic acid FORMUL B54 C14 H15 N5 O5 RESIDUE B55 17 CONECT O1 1 C5 CONECT C5 3 O1 C2 N4 CONECT C2 3 C5 N1 C3 CONECT N1 2 C2 C1 CONECT N4 3 C5 C4 HN4 CONECT C4 3 N4 N3 N2 CONECT N3 3 C4 HN3 HN3A CONECT N2 2 C4 C3 CONECT C3 3 C2 N2 N5 CONECT N5 3 C3 C1 HN5 CONECT C1 3 N1 N5 S1 CONECT S1 2 C1 HS1 CONECT HN4 1 N4 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN5 1 N5 CONECT HS1 1 S1 END HET B55 17 HETSYN B55 2-amino-8-mercapto-1H-purin-6(9H)-one HETNAM B55 2-amino-8-sulfanyl-1,9-dihydro-6H-purin-6-one FORMUL B55 C5 H5 N5 O1 S1 RESIDUE B56 25 CONECT O9 1 C8 CONECT C8 3 O9 N7 C10 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 N6 N4 CONECT N6 3 C5 HN6 HN6A CONECT N4 2 C5 C3 CONECT C10 3 C8 C3 N11 CONECT C3 3 N4 C10 N1 CONECT N1 3 C3 C2 C16 CONECT C2 4 N1 H2 H2A H2B CONECT C16 4 N1 C12 H16 H9 CONECT N11 2 C10 C12 CONECT C12 3 C16 N11 C13 CONECT C13 3 C12 O15 O14 CONECT O15 1 C13 CONECT O14 2 C13 HO14 CONECT HN7 1 N7 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H16 1 C16 CONECT HO14 1 O14 CONECT H9 1 C16 END HET B56 25 HETNAM B56 2-amino-8-methyl-4-oxo-3,4,7,8-tetrahydropteridine-6-ca HETNAM 2 B56 rboxylic acid FORMUL B56 C8 H9 N5 O3 RESIDUE B57 17 CONECT O7 1 C1 CONECT C1 3 O7 C6 N2 CONECT C6 3 C1 N8 C5 CONECT N8 3 C6 O10 O9 CONECT O10 1 N8 CONECT O9 1 N8 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N11 N4 CONECT N11 3 C3 HN11 HN1A CONECT N4 2 C3 C5 CONECT C5 3 C6 N4 N12 CONECT N12 3 C5 HN12 HN1B CONECT HN2 1 N2 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 END HET B57 17 HETNAM B57 2,6-diamino-5-nitropyrimidin-4(3H)-one FORMUL B57 C4 H5 N5 O3 RESIDUE B58 17 CONECT N10 3 C6 HN10 HN1A CONECT C6 3 N10 N1 C5 CONECT N1 2 C6 N2 CONECT N2 2 N1 C3 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 HN9 CONECT C4 3 C5 N9 C3 CONECT C3 3 N2 C4 N11 CONECT N11 3 C3 HN11 HN1B CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HN11 1 N11 CONECT HN1B 1 N11 END HET B58 17 HETNAM B58 1H-imidazo[4,5-d]pyridazine-4,7-diamine FORMUL B58 C5 H6 N6 RESIDUE B59 25 CONECT O17 1 C1 CONECT C1 3 O17 N2 C6 CONECT N2 3 C1 C16 C3 CONECT C16 4 N2 H16 H16A H16B CONECT C6 3 C1 C5 N7 CONECT C5 3 C6 N4 N10 CONECT N4 3 C5 C14 C3 CONECT C14 4 N4 H14 H14A H14B CONECT C3 3 N2 N4 O15 CONECT O15 1 C3 CONECT N7 2 C6 C8 CONECT C8 3 N7 C11 C9 CONECT C11 3 C8 O12 H11 CONECT O12 1 C11 CONECT C9 3 C8 O13 N10 CONECT O13 1 C9 CONECT N10 3 C5 C9 HN10 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H11 1 C11 CONECT HN10 1 N10 END HET B59 25 HETNAM B59 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridin HETNAM 2 B59 e-6-carbaldehyde FORMUL B59 C9 H8 N4 O4 RESIDUE B5A 33 CONECT CAF 4 CAD CAP H1 H2 CONECT CAD 4 CAF NAL H3 H4 CONECT NAL 3 CAD CAE H5 CONECT CAE 4 NAL CAG H7 H8 CONECT CAG 4 CAE CAP H9 H10 CONECT CAP 4 CAF CAG CAH H11 CONECT CAH 4 CAP NAQ H12 H13 CONECT NAQ 3 CAH NAK C4 CONECT NAK 2 NAQ CAC CONECT CAC 3 NAK C5 H14 CONECT C5 3 CAC C4 C6 CONECT C4 3 NAQ C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H15 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAA CONECT NAA 3 C6 H16 H17 CONECT H1 1 CAF CONECT H2 1 CAF CONECT H3 1 CAD CONECT H4 1 CAD CONECT H5 1 NAL CONECT H7 1 CAE CONECT H8 1 CAE CONECT H9 1 CAG CONECT H10 1 CAG CONECT H11 1 CAP CONECT H12 1 CAH CONECT H13 1 CAH CONECT H14 1 CAC CONECT H15 1 C2 CONECT H16 1 NAA CONECT H17 1 NAA END HET B5A 33 HETNAM B5A 1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4- HETNAM 2 B5A amine FORMUL B5A C11 H16 N6 RESIDUE B5D 23 CONECT C1 3 C2 N2 C5 CONECT N1 3 S1 C8 HN1 CONECT O1 1 S1 CONECT S1 4 N1 O1 C2 O2 CONECT CL1 1 C4 CONECT C2 3 C1 S1 C3 CONECT N2 3 C1 C8 HN2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 CL1 C3 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 4 C8 H7 H7A H7B CONECT C8 4 N1 N2 C7 H8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 END HET B5D 23 HETNAM B5D (3S)-7-chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadi HETNAM 2 B5D azine 1,1-dioxide FORMUL B5D C8 H9 Cl1 N2 O2 S1 RESIDUE B5F 52 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 P2 CONECT P2 4 O2 O21 O22 O23 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 P4 CONECT P4 4 O4 O41 O42 O43 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O6 CONECT O6 2 C6 P6 CONECT P6 4 O6 O61 O62 O63 CONECT C1' 3 C1 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT O21 1 P2 CONECT O22 2 P2 HO22 CONECT O23 2 P2 HO23 CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' P3' CONECT P3' 4 O3' O31 O32 O33 CONECT O31 2 P3' HO31 CONECT O32 1 P3' CONECT O33 2 P3' HO33 CONECT C4' 3 C3' C5' H4' CONECT O41 2 P4 HO41 CONECT O42 1 P4 CONECT O43 2 P4 HO43 CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' P5' CONECT P5' 4 O5' O51 O52 O53 CONECT O51 1 P5' CONECT O52 2 P5' HO52 CONECT O53 2 P5' HO53 CONECT C6' 3 C1' C5' H6' CONECT O61 2 P6 HO61 CONECT O62 2 P6 HO62 CONECT O63 1 P6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT HO31 1 O31 CONECT HO33 1 O33 CONECT H4' 1 C4' CONECT HO41 1 O41 CONECT HO43 1 O43 CONECT HO52 1 O52 CONECT HO53 1 O53 CONECT H6' 1 C6' CONECT HO61 1 O61 CONECT HO62 1 O62 END HET B5F 52 HETNAM B5F BIPHENYL 2,3',4,5',6-PENTAKISPHOSPHATE FORMUL B5F C12 H15 O20 P5 RESIDUE B5H 22 CONECT N10 3 CA C2 H10 CONECT CA 3 N10 CB C CONECT CB 3 CA CG HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 BR1 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA N11 O3 CONECT N11 3 C C2 H11 CONECT C2 3 N10 N11 O2 CONECT BR1 1 CE2 CONECT O2 1 C2 CONECT O3 1 C CONECT H10 1 N10 CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT H11 1 N11 END HET B5H 22 HETNAM B5H (5Z)-5-[(3-bromophenyl)methylidene]imidazolidine-2,4-di HETNAM 2 B5H one FORMUL B5H C10 H7 Br1 N2 O2 RESIDUE B5P 55 CONECT C1 4 C2 H11 H21 H31 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H13 H23 H33 CONECT C4 4 C2 C5 H14 H24 CONECT C5 4 C4 N1 H15 H25 CONECT C6 3 C7 N1 O1 CONECT C7 3 C6 C8 C12 CONECT N1 3 C5 C6 C11 CONECT N2 3 C8 C9 C11 CONECT O1 1 C6 CONECT C8 3 C7 N2 O2 CONECT O2 2 C8 H12 CONECT N3 2 C10 C11 CONECT C9 3 N2 C10 H9 CONECT C10 3 N3 C9 H10 CONECT C11 3 N1 N2 N3 CONECT C12 3 C7 N4 N5 CONECT C13 3 C14 C19 S1 CONECT C14 3 C13 C15 N5 CONECT C15 3 C14 C16 H15A CONECT O6 1 S2 CONECT S2 4 O6 O5 C18 N6 CONECT O5 1 S2 CONECT C18 4 S2 H118 H218 H318 CONECT N6 3 S2 C17 HN6 CONECT C17 3 N6 C19 C16 CONECT C19 3 C13 C17 H19 CONECT S1 4 C13 O4 O3 N4 CONECT O4 1 S1 CONECT O3 1 S1 CONECT N4 2 C12 S1 CONECT C16 3 C15 C17 H16 CONECT N5 3 C12 C14 H22 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H31 1 C1 CONECT H2 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H33 1 C3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H12 1 O2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H15A 1 C15 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 CONECT HN6 1 N6 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H22 1 N5 END HET B5P 55 HETNAM B5P N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimid HETNAM 2 B5P azo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothi HETNAM 3 B5P adiazin-7-yl}methanesulfonamide FORMUL B5P C19 H22 N6 O6 S2 RESIDUE B5R 41 CONECT C21 3 C20 C16 H21 CONECT C20 3 C21 F20 C19 CONECT F20 1 C20 CONECT C19 3 C20 CL19 C18 CONECT CL19 1 C19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C21 C17 O14 CONECT O14 2 C16 C13 CONECT C13 4 O14 C11 H13 H13A CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 HO11 CONECT C12 4 C11 H12 H12A H12B CONECT C10 3 C11 O10 N9 CONECT O10 1 C10 CONECT N9 3 C10 C6 HN9 CONECT C6 3 N9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C8 C4 CONECT C8 2 C3 N8 CONECT N8 1 C8 CONECT C4 3 C5 C3 C7 CONECT C7 4 C4 F2 F1 F3 CONECT F2 1 C7 CONECT F1 1 C7 CONECT F3 1 C7 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 END HET B5R 41 HETNAM B5R (2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluo HETNAM 2 B5R romethyl)phenyl]-2-hydroxy-2-methylpropanamide FORMUL B5R C18 H13 Cl1 F4 N2 O3 RESIDUE B5S 56 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C33 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O6 C7 CONECT O6 2 C5 HO6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 N9 C33 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 C32 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C23 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 HN16 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C13 O24 C32 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 N28 H27 H27A CONECT N28 4 C27 HN28 HN2A HN2B CONECT C32 3 C10 C23 H32 CONECT C33 3 C3 C8 H33 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT HN2B 1 N28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H32 1 C32 CONECT H33 1 C33 END HET B5S 56 HETNAM B5S 3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbam HETNAM 2 B5S oyl)phenoxy}propan-1-aminium FORMUL B5S C23 H26 N3 O4 1+ RESIDUE B5U 69 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 H81C H82C H83C CONECT C9 3 C5 C10 N14 CONECT C10 3 C9 N11 H10 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 N18 CONECT C13 3 C12 N14 C15 CONECT N14 2 C9 C13 CONECT C15 3 C13 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 H171 H172 CONECT N18 3 C12 C19 H18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 N29 H281 H282 CONECT N29 3 C28 C30 C34 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 C35 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 N29 C33 H341 H342 CONECT C35 4 N32 H351 H352 H353 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H10 1 C10 CONECT H18 1 N18 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET B5U 69 HETNAM B5U 6-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl HETNAM 2 B5U )propoxy]phenyl]amino]pyrazine-2-carboxamide FORMUL B5U C27 H34 N6 O2 RESIDUE B60 22 CONECT O2 1 C1 CONECT C1 3 O2 C4 N3 CONECT C4 3 C1 C7 N9 CONECT C7 3 C4 N6 N12 CONECT N6 2 C7 C5 CONECT C5 3 N6 N8 N3 CONECT N8 3 C5 HN8 HN8A CONECT N3 3 C1 C5 H8 CONECT N9 2 C4 C10 CONECT C10 3 N9 C11 H10 CONECT C11 4 C10 N12 H11 H9 CONECT N12 3 C7 C11 C13 CONECT C13 4 N12 H13 H13A H13B CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H8 1 N3 CONECT H9 1 C11 END HET B60 22 HETNAM B60 2-amino-8-methyl-7,8-dihydropteridin-4(3H)-one FORMUL B60 C7 H9 N5 O1 RESIDUE B61 35 CONECT O2 1 C1 CONECT C1 3 O2 C4 N3 CONECT C4 3 C1 C7 N9 CONECT C7 3 C4 N6 N12 CONECT N6 2 C7 C5 CONECT C5 3 N6 N8 N3 CONECT N8 3 C5 HN8 HN8A CONECT N3 3 C1 C5 H16 CONECT N9 2 C4 C10 CONECT C10 3 N9 C17 C11 CONECT C17 4 C10 C23 H17 H17A CONECT C23 4 C17 O24 C25 C26 CONECT O24 2 C23 HO24 CONECT C25 4 C23 H25 H25A H25B CONECT C26 4 C23 H26 H26A H26B CONECT C11 4 C10 N12 H11 H171 CONECT N12 3 C7 C11 C13 CONECT C13 4 N12 H13 H13A H13B CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO24 1 O24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 N3 CONECT H171 1 C11 END HET B61 35 HETNAM B61 2-amino-6-(2-hydroxy-2-methylpropyl)-8-methyl-7,8-dihyd HETNAM 2 B61 ropteridin-4(3H)-one FORMUL B61 C11 H17 N5 O2 RESIDUE B62 24 CONECT O12 1 C1 CONECT C1 3 O12 N2 C6 CONECT N2 3 C1 C3 HN2 CONECT C6 3 C1 N7 C5 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C11 C9 H8 CONECT C11 4 C8 H11 H11A H11B CONECT C9 4 C8 N10 H9 H9A CONECT N10 3 C9 C5 HN10 CONECT C5 3 C6 N10 N4 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N13 CONECT N13 3 C3 HN13 HN1A CONECT HN2 1 N2 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN10 1 N10 CONECT HN13 1 N13 CONECT HN1A 1 N13 END HET B62 24 HETNAM B62 (6R)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)- HETNAM 2 B62 one FORMUL B62 C7 H11 N5 O1 RESIDUE B63 40 CONECT O3 1 C15 CONECT C15 3 O3 O2 C12 CONECT O2 2 C15 HO2 CONECT C12 3 C15 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 N6 CONECT N6 3 C9 C2 HN6 CONECT C2 4 N6 C1 H2 H2A CONECT C1 4 C2 C3 H1 H1A CONECT C3 3 C1 C4 N1 CONECT C4 4 C3 N2 H4 H16 CONECT N2 3 C4 C5 H141 CONECT C5 3 N2 N5 C6 CONECT N5 2 C5 C8 CONECT C8 3 N5 N4 N3 CONECT N4 3 C8 HN4 HN4A CONECT N3 3 C8 C7 H15 CONECT C7 3 N3 O1 C6 CONECT O1 1 C7 CONECT C6 3 C5 C7 N1 CONECT N1 2 C3 C6 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN6 1 N6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H4 1 C4 CONECT H141 1 N2 CONECT H15 1 N3 CONECT H16 1 C4 END HET B63 40 HETNAM B63 4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)et HETNAM 2 B63 hyl]amino}benzoic acid FORMUL B63 C15 H16 N6 O3 RESIDUE B64 33 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 CS1 H3 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O7 1 CS1 CONECT N8 3 C9 CS1 HN8 CONECT C9 3 N8 C10 C13 CONECT C10 3 C9 S11 C14 CONECT S11 2 C10 C12 CONECT C12 3 S11 C13 C18 CONECT C13 3 C9 C12 H13 CONECT C14 3 C10 O15 O17 CONECT O15 2 C14 C16 CONECT C16 4 O15 H16 H16A H16B CONECT O17 1 C14 CONECT C18 3 C12 C19 S22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 S22 H21 CONECT S22 2 C18 C21 CONECT CS1 3 C3 O7 N8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT HN8 1 N8 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET B64 33 HETSYN B64 (2Z)-4-{[5-(methoxycarbonyl)-2,2'-bithiophen-4-yl]amino HETSYN 2 B64 }-4-oxobut-2-enoic acid HETNAM B64 4-{[2-(methoxycarbonyl)-5-(2-thienyl)-3-thienyl]amino}- HETNAM 2 B64 4-oxo-2-butenoic acid FORMUL B64 C14 H11 N1 O5 S2 RESIDUE B65 44 CONECT CAL 3 CAH CAU HAL CONECT CAH 3 CAL CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAM HAI CONECT CAM 3 CAI CAU HAM CONECT CAU 3 CAL CAM OAS CONECT OAS 2 CAU CAV CONECT CAV 3 OAS CAO CAN CONECT CAO 3 CAV CAT HAO CONECT CAN 3 CAV CAJ HAN CONECT CAJ 3 CAN CAK HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAT 3 CAO CAK CAQ CONECT CAQ 4 CAT CAP HAQ HAQA CONECT CAP 4 CAQ CAR HAP HAPA CONECT CAR 4 CAP CAW HAR HARA CONECT CAW 4 CAR PAX SAY HAW CONECT PAX 4 CAW OAB OAC OAA CONECT OAB 2 PAX HAB CONECT OAC 2 PAX HAC CONECT OAA 1 PAX CONECT SAY 4 CAW OAF OAE OAD CONECT OAF 1 SAY CONECT OAE 1 SAY CONECT OAD 2 SAY HAD CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAW 1 CAW CONECT HAB 1 OAB CONECT HAC 1 OAC CONECT HAD 1 OAD END HET B65 44 HETSYN B65 BPH-652 HETNAM B65 (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic a HETNAM 2 B65 cid FORMUL B65 C16 H19 O7 P1 S1 RESIDUE B66 45 CONECT C17 3 C18 C16 H17 CONECT C18 3 C17 C21 H18 CONECT C21 3 C18 N19 C20 CONECT N19 3 C21 O20 O19 CONECT O20 1 N19 CONECT O19 1 N19 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C16 H19 CONECT C16 3 C17 C19 O14 CONECT O14 2 C16 C13 CONECT C13 4 O14 C11 H13 H13A CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 HO11 CONECT C12 4 C11 H12 H12A H12B CONECT C10 4 C11 O10 N9 H15 CONECT O10 2 C10 H16 CONECT N9 3 C10 C6 HN9 CONECT C6 3 N9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C8 C4 CONECT C8 2 C3 N8 CONECT N8 1 C8 CONECT C4 3 C5 C3 C7 CONECT C7 4 C4 F2 F3 F1 CONECT F2 1 C7 CONECT F3 1 C7 CONECT F1 1 C7 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H15 1 C10 CONECT H16 1 O10 END HET B66 45 HETNAM B66 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)pr HETNAM 2 B66 opyl]amino}-2-(trifluoromethyl)benzonitrile FORMUL B66 C18 H16 F3 N3 O5 RESIDUE B67 42 CONECT F1 1 C7 CONECT C7 4 F1 F2 F3 C4 CONECT F2 1 C7 CONECT F3 1 C7 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C3 3 C4 N8 C2 CONECT N8 3 C3 O2 O1 CONECT O2 1 N8 CONECT O1 1 N8 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 N9 CONECT N9 3 C6 C10 HN9 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 O11 C12 C13 CONECT O11 2 C11 HO11 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C11 O14 H13 H13A CONECT O14 2 C13 C16 CONECT C16 3 O14 C17 C21 CONECT C17 3 C16 F17 C18 CONECT F17 1 C17 CONECT C18 3 C17 F18 C19 CONECT F18 1 C18 CONECT C19 3 C18 F19 C20 CONECT F19 1 C19 CONECT C20 3 C19 F20 C21 CONECT F20 1 C20 CONECT C21 3 C16 C20 F21 CONECT F21 1 C21 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN9 1 N9 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 END HET B67 42 HETNAM B67 (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)p HETNAM 2 B67 henyl]-3-(pentafluorophenoxy)propanamide FORMUL B67 C17 H10 F8 N2 O5 RESIDUE B68 49 CONECT C24 4 C23 H24 H24A H24B CONECT C23 3 C24 O23 N22 CONECT O23 1 C23 CONECT N22 3 C23 C19 HN22 CONECT C19 3 N22 C18 C20 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 O14 CONECT O14 2 C16 C13 CONECT C13 4 O14 C11 H13 H13A CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 HO11 CONECT C12 4 C11 H12 H12A H12B CONECT C10 3 C11 O10 N9 CONECT O10 1 C10 CONECT N9 3 C10 C6 HN9 CONECT C6 3 N9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N8 C4 CONECT N8 3 C3 O1 O2 CONECT O1 1 N8 CONECT O2 1 N8 CONECT C4 3 C5 C3 C7 CONECT C7 4 C4 F2 F1 F3 CONECT F2 1 C7 CONECT F1 1 C7 CONECT F3 1 C7 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HN22 1 N22 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 END HET B68 49 HETNAM B68 (2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4 HETNAM 2 B68 -nitro-3-(trifluoromethyl)phenyl]propanamide FORMUL B68 C19 H18 F3 N3 O6 RESIDUE B69 55 CONECT CAA 4 CAP HAA HAAA HAAB CONECT CAP 4 CAA CAQ HAP HAPA CONECT CAQ 4 CAP CAS HAQ HAQA CONECT CAS 4 CAQ CAV HAS HASA CONECT CAV 3 CAS CAI CAH CONECT CAI 3 CAV CAM HAI CONECT CAM 3 CAI CAX HAM CONECT CAH 3 CAV CAL HAH CONECT CAL 3 CAH CAX HAL CONECT CAX 3 CAM CAL CAY CONECT CAY 3 CAX CAO CAN CONECT CAO 3 CAY CAK HAO CONECT CAK 3 CAO CAW HAK CONECT CAN 3 CAY CAJ HAN CONECT CAJ 3 CAN CAW HAJ CONECT CAW 3 CAK CAJ CAT CONECT CAT 4 CAW CAR HAT HATA CONECT CAR 4 CAT CAU HAR HARA CONECT CAU 4 CAR CAZ HAU HAUA CONECT CAZ 4 CAU PBA SBB HAZ CONECT PBA 4 CAZ OAC OAD OAB CONECT OAC 2 PBA KOAC CONECT OAD 2 PBA KOAD CONECT OAB 1 PBA CONECT SBB 4 CAZ OAG OAF OAE CONECT OAG 1 SBB CONECT OAF 1 SBB CONECT OAE 2 SBB KOAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAZ 1 CAZ CONECT KOAC 1 OAC CONECT KOAD 1 OAD CONECT KOAE 1 OAE END HET B69 55 HETNAM B69 tripotassium (1R)-4-(4'-butylbiphenyl-4-yl)-1-phosphona HETNAM 2 B69 tobutane-1-sulfonate FORMUL B69 C20 H24 K3 O6 P1 S1 RESIDUE B6A 47 CONECT CAM 4 CAK CAX H1 H2 CONECT CAK 4 CAM NAQ H3 H4 CONECT NAQ 3 CAK CAL H5 CONECT CAL 4 NAQ CAN H7 H8 CONECT CAN 4 CAL CAX H9 H10 CONECT CAX 4 CAM CAN CAO H11 CONECT CAO 4 CAX NAY H12 H13 CONECT NAY 3 CAO CAW CAU CONECT CAW 3 NAY CAJ CAV CONECT CAJ 3 CAW CAT H14 CONECT CAU 3 NAY NAA NAP CONECT NAA 3 CAU H15 H16 CONECT NAP 2 CAU CAV CONECT CAV 3 CAW NAP CAI CONECT CAI 3 CAV CAH H17 CONECT CAH 3 CAI CAT H18 CONECT CAT 3 CAJ CAH CAR CONECT CAR 3 CAT OAB CAS CONECT OAB 1 CAR CONECT CAS 3 CAR CAF CAG CONECT CAF 3 CAS CAD H19 CONECT CAD 3 CAF CAC H20 CONECT CAC 3 CAD CAE H21 CONECT CAE 3 CAC CAG H22 CONECT CAG 3 CAS CAE H23 CONECT H1 1 CAM CONECT H2 1 CAM CONECT H3 1 CAK CONECT H4 1 CAK CONECT H5 1 NAQ CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAX CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAJ CONECT H15 1 NAA CONECT H16 1 NAA CONECT H17 1 CAI CONECT H18 1 CAH CONECT H19 1 CAF CONECT H20 1 CAD CONECT H21 1 CAC CONECT H22 1 CAE CONECT H23 1 CAG END HET B6A 47 HETNAM B6A [2-amino-1-(piperidin-4-ylmethyl)-1H-benzimidazol-6-yl] HETNAM 2 B6A (phenyl)methanone FORMUL B6A C20 H22 N4 O1 RESIDUE B6D 35 CONECT C1 4 C2 O5 H1 O51 CONECT N2 3 C7 C2 HN2 CONECT C3 4 C4 C2 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6 H6A H6B CONECT C7 3 N2 C8 O7 CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C10 H9 H9A H9B CONECT C2 4 C1 N2 C3 H2 CONECT O7 1 C7 CONECT N4 3 C4 C10 HN4 CONECT C10 3 C9 N4 O10 CONECT O10 1 C10 CONECT O5 2 C1 C5 CONECT O3 2 C3 HO3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT O51 2 C1 H18 CONECT HO3 1 O3 CONECT H18 1 O51 END HET B6D 35 HETSYN B6D 2,4-diacetamido-2,4,6-trideoxy-beta-D-glucopyranose, ba HETSYN 2 B6D cillosamine HETNAM B6D 2,4-bis(acetylamino)-2,4,6-trideoxy-beta-D-glucopyranos HETNAM 2 B6D e FORMUL B6D C10 H18 N2 O5 RESIDUE B6F 80 CONECT C1 4 C12 N31 H1 H2 CONECT N1 3 C3 C5 H3 CONECT S1 2 C2 C6 CONECT C2 4 S1 C4 C7 H4 CONECT N2 3 C3 C4 H5 CONECT C3 3 N1 N2 O3 CONECT N3 3 C16 C17 H6 CONECT O3 1 C3 CONECT C4 4 C2 N2 C5 H7 CONECT C5 4 N1 C4 C6 H8 CONECT C6 4 S1 C5 H9 H10 CONECT C7 4 C2 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 3 C10 O11 N31 CONECT O11 1 C11 CONECT C12 4 C1 C13 H19 H20 CONECT C13 4 C12 C14 H21 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 4 C14 C16 H25 H26 CONECT C16 3 N3 C15 O16 CONECT O16 1 C16 CONECT C17 4 N3 C18 H27 H28 CONECT C18 4 C17 C19 H29 H30 CONECT C19 4 C18 C20 H31 H32 CONECT C20 4 C19 C21 H33 H34 CONECT C21 4 C20 C22 H35 H36 CONECT C22 3 C21 O22 C23 CONECT O22 1 C22 CONECT C23 4 FE C22 C24 C27 CONECT C24 3 FE C23 C25 CONECT C25 3 FE C24 C26 CONECT C26 3 FE C25 C27 CONECT C27 3 FE C23 C26 CONECT C28 4 FE C29 C32 H37 CONECT C29 3 FE C28 C30 CONECT C30 3 FE C29 C31 CONECT C31 3 FE C30 C32 CONECT N31 3 C1 C11 H38 CONECT C32 3 FE C28 C31 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H4 1 C2 CONECT H5 1 N2 CONECT H6 1 N3 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C17 CONECT H28 1 C17 CONECT H29 1 C18 CONECT H30 1 C18 CONECT H31 1 C19 CONECT H32 1 C19 CONECT H33 1 C20 CONECT H34 1 C20 CONECT H35 1 C21 CONECT H36 1 C21 CONECT H37 1 C28 CONECT H38 1 N31 END HET B6F 80 HETNAM B6F [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{6-[ HETNAM 2 B6F (6-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pe HETNAM 3 B6F ntanoyl]amino}hexanoyl)amino]hexanoyl}cyclopentadienyl] HETNAM 4 B6F iron FORMUL B6F C32 H38 Fe1 N4 O4 S1 RESIDUE B6P 91 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C11 CONECT PA 4 O1A O2A O3A O51 CONECT PB 4 O1B O2B O3A O3B CONECT PD 4 O1D O2D O3D O3G CONECT PE 4 O1E O2E O3D O3E CONECT PG 4 O1G O2G O3B O3G CONECT PZ 4 O1Z O2Z O3E O52 CONECT C11 4 N9 C21 O41 H11 CONECT C12 4 C22 O42 N9Y H12 CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT O1D 2 PD HO1D CONECT O1E 1 PE CONECT O1G 2 PG HO1G CONECT N1Y 2 C2Y C6Y CONECT O1Z 2 PZ HO1Z CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2D 1 PD CONECT O2E 2 PE HO2E CONECT O2G 1 PG CONECT C2Y 3 N1Y N3Y H2Y CONECT O2Z 1 PZ CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HO32 CONECT O3A 2 PA PB CONECT O3B 2 PB PG CONECT O3D 2 PD PE CONECT O3E 2 PE PZ CONECT O3G 2 PD PG CONECT N3Y 2 C2Y C4Y CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C11 C41 CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C12 C42 CONECT C4Y 3 N3Y C5Y N9Y CONECT C51 4 C41 O51 H51 H51A CONECT O51 2 PA C51 CONECT C52 4 C42 O52 H52 H52A CONECT O52 2 PZ C52 CONECT C5Y 3 C4Y C6Y N7Y CONECT C6Y 3 N1Y C5Y N6Y CONECT N6Y 3 C6Y HN6Y HN6B CONECT N7Y 2 C5Y C8Y CONECT C8Y 3 N7Y N9Y H8Y CONECT N9Y 3 C12 C4Y C8Y CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO1A 1 O1A CONECT HO1D 1 O1D CONECT HO1G 1 O1G CONECT HO1Z 1 O1Z CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT HO2B 1 O2B CONECT HO2E 1 O2E CONECT H2Y 1 C2Y CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT HN6Y 1 N6Y CONECT HN6B 1 N6Y CONECT H8Y 1 C8Y END HET B6P 91 HETNAM B6P P1,P6-Di(adenosine-5') hexaphosphate FORMUL B6P C20 H30 N10 O25 P6 RESIDUE B6S 18 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 OXT CONECT O9 1 S8 CONECT O10 1 S8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT OXT 2 S8 HXT CONECT HXT 1 OXT END HET B6S 18 HETNAM B6S 1,3-benzothiazole-6-sulfonic acid FORMUL B6S C7 H5 N1 O3 S2 RESIDUE B70 43 CONECT CAJ 3 CAH CAT HAJ CONECT CAH 3 CAJ CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAK HAI CONECT CAK 3 CAI CAT HAK CONECT CAT 3 CAJ CAK CAU CONECT CAU 3 CAT CAO CAN CONECT CAO 3 CAU CAM HAO CONECT CAM 3 CAO CAS HAM CONECT CAN 3 CAU CAL HAN CONECT CAL 3 CAN CAS HAL CONECT CAS 3 CAM CAL CAQ CONECT CAQ 4 CAS CAP HAQ HAQA CONECT CAP 4 CAQ CAR HAP HAPA CONECT CAR 4 CAP CAV HAR HARA CONECT CAV 4 CAR PAW SAX HAV CONECT PAW 4 CAV OAB OAC OAA CONECT OAB 2 PAW KOAB CONECT OAC 2 PAW KOAC CONECT OAA 1 PAW CONECT SAX 4 CAV OAF OAE OAD CONECT OAF 1 SAX CONECT OAE 2 SAX KOAE CONECT OAD 1 SAX CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAV 1 CAV CONECT KOAB 1 OAB CONECT KOAC 1 OAC CONECT KOAE 1 OAE END HET B70 43 HETNAM B70 tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1 HETNAM 2 B70 -sulfonate FORMUL B70 C16 H16 K3 O6 P1 S1 RESIDUE B71 59 CONECT CAA 4 CAL HAA1 HAA2 HAA3 CONECT CAL 4 CAA CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 4 CAS OAV HAT1 HAT2 CONECT OAV 2 CAT CAW CONECT CAW 3 OAV CAK CAI CONECT CAK 3 CAW NAY HAK CONECT CAI 3 CAW CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH NAY HAJ CONECT NAY 3 CAK CAJ CAU CONECT CAU 4 NAY CAX HAU1 HAU2 CONECT CAX 4 CAU PBA PAZ HAX CONECT PBA 4 CAX OAF OAG OAC CONECT OAF 1 PBA CONECT OAG 2 PBA HOAG CONECT OAC 2 PBA HOAC CONECT PAZ 4 CAX OAD OAE OAB CONECT OAD 2 PAZ HOAD CONECT OAE 1 PAZ CONECT OAB 2 PAZ HOAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAX 1 CAX CONECT HOAG 1 OAG CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAB 1 OAB END HET B71 59 HETSYN B71 2-(3-DECYLOXY-PYRIDINUM-1-YL)-1,1-BISPHOSPHONIC ACID HETNAM B71 3-(DECYLOXY)-1-(2,2-DIPHOSPHONOETHYL)PYRIDINIUM FORMUL B71 C17 H32 N1 O7 P2 1+ RESIDUE B72 48 CONECT O1 2 C20 H24 CONECT C20 3 O1 O2 C19 CONECT O2 1 C20 CONECT C19 4 C20 O3 H119 H219 CONECT O3 2 C19 C1 CONECT C1 3 O3 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C17 C4 CONECT C17 4 C3 H117 H217 H317 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 H6 CONECT C18 4 C5 H118 H218 H318 CONECT C7 4 C4 C8 H17 H27 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C14 C11 CONECT C14 4 C12 C16 C15 H14 CONECT C16 4 C14 H116 H216 H316 CONECT C15 4 C14 H115 H215 H315 CONECT C11 3 C12 O4 C10 CONECT O4 2 C11 HO4 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H2 1 C2 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H317 1 C17 CONECT H6 1 C6 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H316 1 C16 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H315 1 C15 CONECT HO4 1 O4 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H24 1 O1 END HET B72 48 HETNAM B72 {4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphen HETNAM 2 B72 oxy}acetic acid FORMUL B72 C20 H24 O4 RESIDUE B73 62 CONECT CAA 4 CAK HAA HAAA HAAB CONECT OAB 2 PAZ HOAB CONECT OAC 2 PBA HOAC CONECT OAD 2 PAZ HOAD CONECT OAE 1 PAZ CONECT OAF 1 PBA CONECT OAG 2 PBA HOAG CONECT CAH 3 CAI NAX HAH CONECT CAI 3 CAH NAY HAI CONECT CAJ 3 NAX NAY HAJ CONECT CAK 4 CAA CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT NAX HAU HAUA CONECT CAV 4 CAW NAY HAV HAVA CONECT CAW 4 CAV PAZ PBA HAW CONECT NAX 3 CAH CAJ CAU CONECT NAY 3 CAI CAJ CAV CONECT PAZ 4 OAB OAD OAE CAW CONECT PBA 4 OAC OAF OAG CAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAG 1 OAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW END HET B73 62 HETNAM B73 3-(2,2-diphosphonoethyl)-1-dodecyl-1H-imidazol-3-ium FORMUL B73 C17 H35 N2 O6 P2 1+ RESIDUE B75 60 CONECT CAX 3 CBG CBE HAX CONECT CBG 3 CAX CAT CBF CONECT CAT 3 CBG CAM HAT CONECT CAM 3 CAT CAL HAM CONECT CAL 3 CAM CAS HAL CONECT CAS 3 CAL CBF HAS CONECT CBF 3 CBG CAS CAU CONECT CAU 3 CBF CAR HAU CONECT CAR 3 CAU CBE HAR CONECT CBE 3 CAX CAR SBK CONECT SBK 4 CBE OAC OAD NAZ CONECT OAC 1 SBK CONECT OAD 1 SBK CONECT NAZ 3 SBK CBB HNAZ CONECT CBB 3 NAZ CAW CAO CONECT CAW 3 CBB CBD HAW CONECT CAO 3 CBB CAK HAO CONECT CAK 3 CAO CAQ HAK CONECT CAQ 3 CAK CBD HAQ CONECT CBD 3 CAW CAQ CBC CONECT CBC 3 CBD CAV CAP CONECT CAV 3 CBC CBA HAV CONECT CAP 3 CBC CAJ HAP CONECT CAJ 3 CAP CAN HAJ CONECT CAN 3 CAJ CBA HAN CONECT CBA 3 CAV CAN CAY CONECT CAY 4 CBA CBH HAY1 HAY2 CONECT CBH 4 CAY PBI PBJ OAE CONECT PBI 4 CBH OAF OAG OAA CONECT OAF 1 PBI CONECT OAG 2 PBI HOAG CONECT OAA 2 PBI HOAA CONECT PBJ 4 CBH OAH OAI OAB CONECT OAH 1 PBJ CONECT OAI 2 PBJ HOAI CONECT OAB 2 PBJ HOAB CONECT OAE 2 CBH HOAE CONECT HAX 1 CAX CONECT HAT 1 CAT CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HAR 1 CAR CONECT HNAZ 1 NAZ CONECT HAW 1 CAW CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAQ 1 CAQ CONECT HAV 1 CAV CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HOAG 1 OAG CONECT HOAA 1 OAA CONECT HOAI 1 OAI CONECT HOAB 1 OAB CONECT HOAE 1 OAE END HET B75 60 HETSYN B75 (1-HYDROXY-2-{3'-[(2-NAPHTHYLSULFONYL)AMINO]BIPHENYL-3- HETSYN 2 B75 YL}ETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID) HETNAM B75 1-HYDROXY-2-[3'-(NAPHTHALENE-2-SULFONYLAMINO)-BIPHENYL- HETNAM 2 B75 3-YL]ETHYLIDENE-1,1-BISPHOSPHONIC ACID FORMUL B75 C24 H23 N1 O9 P2 S1 RESIDUE B76 50 CONECT CAN 3 CAI CAX HAN CONECT CAI 3 CAN CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAO HAJ CONECT CAO 3 CAJ CAX HAO CONECT CAX 3 CAN CAO CAZ CONECT CAZ 3 CAX CAT CAQ CONECT CAT 3 CAZ CBA HAT CONECT CAQ 3 CAZ CAL HAQ CONECT CAL 3 CAQ CAR HAL CONECT CAR 3 CAL CBA HAR CONECT CBA 3 CAT CAR CAY CONECT CAY 3 CBA CAS CAP CONECT CAS 3 CAY CAW HAS CONECT CAP 3 CAY CAK HAP CONECT CAK 3 CAP CAM HAK CONECT CAM 3 CAK CAW HAM CONECT CAW 3 CAS CAM OAV CONECT OAV 2 CAW CAU CONECT CAU 4 OAV CBB HAU1 HAU2 CONECT CBB 4 CAU PBC PBD OAC CONECT PBC 4 CBB OAD OAE OAA CONECT OAD 2 PBC HOAD CONECT OAE 1 PBC CONECT OAA 2 PBC HOAA CONECT PBD 4 CBB OAF OAG OAB CONECT OAF 2 PBD HOAF CONECT OAG 1 PBD CONECT OAB 2 PBD HOAB CONECT OAC 2 CBB HOAC CONECT HAN 1 CAN CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAO 1 CAO CONECT HAT 1 CAT CONECT HAQ 1 CAQ CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HOAD 1 OAD CONECT HOAA 1 OAA CONECT HOAF 1 OAF CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET B76 50 HETNAM B76 [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1- HETNAM 2 B76 DIYL]BIS(PHOSPHONIC ACID) FORMUL B76 C20 H20 O8 P2 RESIDUE B77 32 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O10 CONECT C5 3 C4 C6 O8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O8 2 C5 C9 CONECT C9 4 O8 H9 H9A H9B CONECT O10 2 C4 C11 CONECT C11 4 O10 C12 H11 H11A CONECT C12 3 C11 N13 C17 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET B77 32 HETNAM B77 2-[(2-methoxy-5-methylphenoxy)methyl]pyridine FORMUL B77 C14 H15 N1 O2 RESIDUE B78 32 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O8 2 C5 C9 CONECT C9 4 O8 H9 H9A H9B CONECT O10 2 C3 C11 CONECT C11 4 O10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 END HET B78 32 HETNAM B78 4-[(5-methoxy-2-methylphenoxy)methyl]pyridine FORMUL B78 C14 H15 N1 O2 RESIDUE B7C 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 C9 HN4 CONECT C5 3 C6 C4 C7 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 N4 C8 H9 H9A CONECT C2' 4 C1' C3' H2' H2'A CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT HOP1 1 OP1 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET B7C 39 HETNAM B7C 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 B7C -7,8-dihydropyrido[2,3-d]pyrimidin-2(3H)-one FORMUL B7C C12 H16 N3 O7 P1 RESIDUE B7D 28 CONECT C01 4 C02 N05 N20 H01 CONECT C02 4 C01 CL03 CL04 H02 CONECT CL03 1 C02 CONECT CL04 1 C02 CONECT N05 3 C01 C06 HN05 CONECT C06 3 N05 C07 C16 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 CL09 C10 CONECT CL09 1 C08 CONECT C10 3 C08 S11 C15 CONECT S11 4 C10 N12 O13 O14 CONECT N12 3 S11 HN12 HN1A CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 H15 CONECT C16 3 C06 C15 S17 CONECT S17 4 C16 O18 O19 N20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT N20 3 C01 S17 HN20 CONECT H01 1 C01 CONECT H02 1 C02 CONECT HN05 1 N05 CONECT H07 1 C07 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H15 1 C15 CONECT HN20 1 N20 END HET B7D 28 HETNAM B7D (3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-b HETNAM 2 B7D enzothiadiazine-7-sulfonamide 1,1-dioxide FORMUL B7D C8 H8 Cl3 N3 O4 S2 RESIDUE B7G 45 CONECT C5 4 O5 C4 C6 H51 CONECT O5 2 C5 C1 CONECT C1 4 O5 C2 O1 H11 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 C4 O3 H31 CONECT C4 4 C5 C3 O4 H41 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT C13 4 C12 H131 H132 H133 CONECT H51 1 C5 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET B7G 45 HETNAM B7G HEPTYL-BETA-D-GLUCOPYRANOSIDE FORMUL B7G C13 H26 O6 RESIDUE B7M 45 CONECT O 1 C16 CONECT C16 3 O C15 HXT CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 H11C H12C H13C CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT HXT 1 C16 END HET B7M 45 HETNAM B7M (10E,12Z)-hexadeca-10,12-dienal FORMUL B7M C16 H28 O1 RESIDUE B7N 144 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT O1 2 C26 HO1 CONECT O2 2 C41 HO2 CONECT O3 2 P C43 CONECT C21 4 C22 H21 H21A H21B CONECT C22 4 C21 C18 H22 H22A CONECT C18 4 C22 C19 H18 H18A CONECT C19 4 C18 C28 H19 H19A CONECT C28 4 C19 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C42 H40 H40A CONECT C42 3 C40 O7 O9 CONECT O7 1 C42 CONECT O9 2 C42 C45 CONECT C45 4 O9 C15 H45 H45A CONECT C15 4 C45 C16 O8 H15 CONECT C16 4 C15 O10 H16 H16A CONECT O10 2 C16 P CONECT P 4 O3 O10 O4 O5 CONECT O4 1 P CONECT O5 2 P HO5 CONECT C43 4 O3 C41 C44 H43 CONECT C41 4 O2 C43 C26 H41 CONECT C26 4 O1 C41 C17 H26 CONECT C17 4 C26 O13 C20 H17 CONECT O13 2 C17 HO13 CONECT C20 4 C17 O12 C44 H20 CONECT O12 2 C20 HO12 CONECT C44 4 C43 C20 O11 H44 CONECT O11 2 C44 HO11 CONECT O8 2 C15 C27 CONECT C27 3 O8 O6 C25 CONECT O6 1 C27 CONECT C25 4 C27 C24 H25 H25A CONECT C24 4 C25 C23 H24 H24A CONECT C23 4 C24 C14 H23 H23A CONECT C14 4 C23 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C4 C6 H5 H5A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO5 1 O5 CONECT H43 1 C43 CONECT H41 1 C41 CONECT H26 1 C26 CONECT H17 1 C17 CONECT HO13 1 O13 CONECT H20 1 C20 CONECT HO12 1 O12 CONECT H44 1 C44 CONECT HO11 1 O11 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 END HET B7N 144 HETNAM B7N (1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pen HETNAM 2 B7N tahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoy HETNAM 3 B7N loxy)methyl]ethyl (9Z)-octadec-9-enoate FORMUL B7N C45 H85 O13 P1 RESIDUE B80 58 CONECT O31 1 S35 CONECT S35 4 O31 O30 C20 N26 CONECT O30 1 S35 CONECT C20 4 S35 H20 H20A H20B CONECT N26 3 S35 C10 HN26 CONECT C10 3 N26 C4 C7 CONECT C4 3 C10 C3 H4 CONECT C3 3 C4 C9 H3 CONECT C7 3 C10 C12 H7 CONECT C12 3 C7 C9 S34 CONECT C9 3 C3 C12 N23 CONECT N23 2 C9 C15 CONECT S34 4 C12 O28 O29 N24 CONECT O28 1 S34 CONECT O29 1 S34 CONECT N24 3 S34 C15 HN24 CONECT C15 3 N23 N24 C13 CONECT C13 3 C15 C14 C16 CONECT C14 3 C13 O32 C17 CONECT O32 2 C14 HO32 CONECT C17 4 C14 C18 H17 H17A CONECT C18 4 C17 C22 N25 H18 CONECT C22 4 C18 C19 H22 H22A CONECT C19 4 C22 H19 H19A H19B CONECT C16 3 C13 O27 N25 CONECT O27 1 C16 CONECT N25 3 C18 C16 C21 CONECT C21 4 N25 C8 H21 H21A CONECT C8 3 C21 C1 C2 CONECT C1 3 C8 C5 H1 CONECT C5 3 C1 C11 H5 CONECT C2 3 C8 C6 H2 CONECT C6 3 C2 C11 H6 CONECT C11 3 C5 C6 F33 CONECT F33 1 C11 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN26 1 N26 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 CONECT HN24 1 N24 CONECT HO32 1 O32 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H6 1 C6 END HET B80 58 HETNAM B80 N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1 HETNAM 2 B80 ,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-ben HETNAM 3 B80 zothiadiazin-7-yl}methanesulfonamide FORMUL B80 C22 H23 F1 N4 O6 S2 RESIDUE B81 51 CONECT C1 4 C2 C10 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET B81 51 HETSYN B81 5-Androstenediol HETNAM B81 (3alpha,8alpha,17beta)-androst-5-ene-3,17-diol FORMUL B81 C19 H30 O2 RESIDUE B82 46 CONECT S1 4 O26 O25 N20 C2 CONECT O26 1 S1 CONECT O25 1 S1 CONECT N20 3 S1 C23 C21 CONECT C23 4 N20 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT C21 4 N20 C22 H21 H18 CONECT C22 4 C21 H22 H22A H19 CONECT C2 3 S1 C18 C3 CONECT C18 3 C2 BR C17 CONECT BR 1 C18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C4 H16 CONECT C4 3 C16 C5 C3 CONECT C5 3 C4 O15 N6 CONECT O15 1 C5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 C14 C8 CONECT C14 3 C7 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C7 C11 C9 CONECT C9 3 C8 O45 O10 CONECT O45 1 C9 CONECT O10 2 C9 HO10 CONECT C3 3 C2 C4 H3 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H17 1 C17 CONECT H16 1 C16 CONECT HN6 1 N6 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HO10 1 O10 CONECT H3 1 C3 CONECT H18 1 C21 CONECT H19 1 C22 END HET B82 46 HETSYN B82 2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)ben HETSYN 2 B82 zoic acid HETNAM B82 2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino) HETNAM 2 B82 benzoic acid FORMUL B82 C18 H19 Br1 N2 O5 S1 RESIDUE B83 61 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 N10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT N10 3 C2 C11 HN10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N26 CONECT C17 3 C16 C18 O19 CONECT C18 3 C13 C17 H18 CONECT O19 2 C17 C20 CONECT C20 3 O19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT N26 3 C16 C27 C31 CONECT C27 4 N26 C28 H27 H27A CONECT C28 4 C27 C29 C33 H28 CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 N26 C30 H31 H31A CONECT C32 4 C30 H32 H32A H32B CONECT C33 4 C28 H33 H33A H33B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT HN10 1 N10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 END HET B83 61 HETSYN B83 2-({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyben HETSYN 2 B83 zoyl}amino)benzoic acid HETNAM B83 2-[({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyph HETNAM 2 B83 enyl}carbonyl)amino]benzoic acid FORMUL B83 C27 H28 N2 O4 RESIDUE B84 70 CONECT S1 4 O2 O3 N4 C22 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 C5 C15 CONECT C5 4 N4 C8 H5 H5A CONECT C8 4 C5 N11 H8 H8A CONECT N11 3 C8 C12 C18 CONECT C12 4 N11 C15 H12 H12A CONECT C15 4 N4 C12 H15 H15A CONECT C18 4 N11 H18 H18A H18B CONECT C22 3 S1 C23 C30 CONECT C23 3 C22 C25 H23 CONECT C25 3 C23 C27 H25 CONECT C27 3 C25 C28 C32 CONECT C28 3 C27 C30 H28 CONECT C30 3 C22 C28 H30 CONECT C32 4 C27 C34 C51 H32 CONECT C34 4 C32 C37 H34 H34A CONECT C37 4 C34 C39 C48 H37 CONECT C39 4 C37 C42 H39 H39A CONECT C42 4 C39 C45 H42 H42A CONECT C45 4 C42 C48 H45 H45A CONECT C48 4 C37 C45 H48 H48A CONECT C51 3 C32 O52 N53 CONECT O52 1 C51 CONECT N53 3 C51 C55 HN53 CONECT C55 3 N53 S56 N65 CONECT S56 2 C55 C57 CONECT C57 3 S56 N58 C64 CONECT N58 2 C57 C59 CONECT C59 3 N58 C60 O66 CONECT C60 3 C59 C62 H60 CONECT C62 3 C60 C64 H62 CONECT C64 3 C57 C62 N65 CONECT N65 2 C55 C64 CONECT O66 2 C59 C67 CONECT C67 4 O66 H67 H67A H67B CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT HN53 1 N53 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H67 1 C67 CONECT H67A 1 C67 CONECT H67B 1 C67 END HET B84 70 HETNAM B84 (2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyri HETNAM 2 B84 din-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl HETNAM 3 B84 }propanamide FORMUL B84 C26 H33 N5 O4 S2 RESIDUE B85 20 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 P8 H7 H7A CONECT P8 4 C7 O9 O10 O11 CONECT O9 1 P8 CONECT O10 2 P8 HO10 CONECT O11 2 P8 HO11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO10 1 O10 CONECT HO11 1 O11 END HET B85 20 HETNAM B85 benzylphosphonic acid FORMUL B85 C7 H9 O3 P1 RESIDUE B86 29 CONECT C1 3 N2 C6 N7 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 O9 CONECT N4 3 C3 C5 C10 CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 F8 CONECT N7 3 C1 HN7 HN7A CONECT F8 1 C6 CONECT O9 1 C3 CONECT C10 4 N4 O11 C14 H10 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 C15 H12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 HO13 CONECT C14 4 C10 C13 H14 H14A CONECT C15 4 C12 O16 H15 H15A CONECT O16 2 C15 HO16 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO16 1 O16 END HET B86 29 HETNAM B86 2'-deoxy-5-fluorocytidine FORMUL B86 C9 H12 F1 N3 O4 RESIDUE B87 54 CONECT C1 4 C2 C5 H1 H1A CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 C6 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C1 C4 H5 H5A CONECT C6 3 N3 O7 C8 CONECT O7 1 C6 CONECT C8 4 C6 N9 H8 H8A CONECT N9 3 C8 C10 C14 CONECT C10 4 N9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 C15 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 N9 C13 H14 H14A CONECT C15 3 N12 C16 N20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 C21 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 H19 CONECT N20 2 C15 C19 CONECT C21 3 C17 S22 C25 CONECT S22 2 C21 C23 CONECT C23 3 S22 C24 C26 CONECT C24 3 C23 C25 C29 CONECT C25 3 C21 C24 H25 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET B87 54 HETNAM B87 4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-yle HETNAM 2 B87 thyl)piperazin-1-yl]pyrimidine FORMUL B87 C22 H25 N5 O1 S1 RESIDUE B88 29 CONECT O4 1 P2 CONECT P2 4 O4 O5 C9 C6 CONECT O5 2 P2 HO5 CONECT C9 4 P2 N1 C12 H9 CONECT N1 3 C9 HN1 HN1A CONECT C12 4 C9 H12 H12A H12B CONECT C6 4 P2 C7 H6 H6A CONECT C7 4 C6 C8 C13 H7 CONECT C8 3 C7 O1 O6 CONECT O1 2 C8 HO1 CONECT O6 1 C8 CONECT C13 4 C7 C14 H13 H13A CONECT C14 3 C13 O3 O2 CONECT O3 2 C14 HO3 CONECT O2 1 C14 CONECT HO5 1 O5 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO3 1 O3 END HET B88 29 HETNAM B88 (2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]met HETNAM 2 B88 hyl}butanedioic acid FORMUL B88 C7 H14 N1 O6 P1 RESIDUE B89 47 CONECT CAA 4 CAG HAA HAAA HAAB CONECT OAB 1 CAR CONECT OAC 2 CAS HOAC CONECT CLAD 1 CAE CONECT CAE 3 CLAD CAF HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 4 CAA CAT HAG HAGA CONECT CAH 4 CAF OAQ HAH HAHA CONECT CAI 4 CAK OAP HAI HAIA CONECT CAJ 4 CAL OAP HAJ HAJA CONECT CAK 4 CAI CAV HAK HAKA CONECT CAL 4 CAJ CAV HAL HALA CONECT CAM 4 CAR CAW HAM HAMA CONECT CAN 4 CAS CAW HAN HANA CONECT NAO 2 OAQ CAT CONECT OAP 2 CAI CAJ CONECT OAQ 2 CAH NAO CONECT CAR 3 OAB CAM CAU CONECT CAS 3 OAC CAN CAU CONECT CAT 3 CAG NAO CAU CONECT CAU 3 CAR CAS CAT CONECT CAV 4 CAK CAL CAW HAV CONECT CAW 4 CAM CAN CAV HAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAV 1 CAV CONECT HAW 1 CAW END HET B89 47 HETSYN B89 tepraloxydim HETNAM B89 (5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propan HETNAM 2 B89 imidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex HETNAM 3 B89 -2-en-1-one FORMUL B89 C17 H24 Cl1 N1 O4 RESIDUE B8D 27 CONECT OA4 2 CJ1 HOA4 CONECT CJ1 4 OA4 CJ2 OJ5 HJ1 CONECT CJ2 4 CJ1 OJ2 CJ3 HJ2 CONECT OJ2 2 CJ2 HOJ2 CONECT CJ3 4 CJ2 OJ3 CJ4 HJ3 CONECT OJ3 2 CJ3 HOJ3 CONECT CJ4 4 CJ3 OJ4 CJ5 HJ4 CONECT OJ4 2 CJ4 CJ7 CONECT CJ5 4 CJ4 OJ5 CJ6 HJ5 CONECT OJ5 2 CJ1 CJ5 CONECT CJ6 4 CJ5 OJ6 HJ6 HJ6A CONECT OJ6 2 CJ6 HOJ6 CONECT CJ7 4 OJ4 HJ7 HJ7A HJ7B CONECT HOA4 1 OA4 CONECT HJ1 1 CJ1 CONECT HJ2 1 CJ2 CONECT HOJ2 1 OJ2 CONECT HJ3 1 CJ3 CONECT HOJ3 1 OJ3 CONECT HJ4 1 CJ4 CONECT HJ5 1 CJ5 CONECT HJ6 1 CJ6 CONECT HJ6A 1 CJ6 CONECT HOJ6 1 OJ6 CONECT HJ7 1 CJ7 CONECT HJ7A 1 CJ7 CONECT HJ7B 1 CJ7 END HET B8D 27 HETNAM B8D 4-O-methyl-alpha-D-glucopyranose FORMUL B8D C7 H14 O6 RESIDUE B8L 77 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C66 CONECT C7 3 C4 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C8 HN8 CONECT C8 4 N8 C9 C14 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT O9 2 C9 C15 CONECT C14 4 C8 N13 H141 H142 CONECT C15 3 O9 O15 C16 CONECT O15 1 C15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 O22 C23 CONECT O22 1 C22 CONECT C23 3 C22 C24 C29 CONECT C24 3 C23 C26 H24 CONECT C26 3 C24 O26 C27 CONECT O26 2 C26 C30 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C23 C28 O29 CONECT O29 2 C29 H29 CONECT C66 4 C6 C71 C72 H66 CONECT C71 4 C66 C81 H711 H712 CONECT C72 4 C66 H721 H722 H723 CONECT C81 4 C71 H811 H812 H813 CONECT C30 4 O26 H301 H302 H303 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 O29 CONECT H66 1 C66 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H723 1 C72 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET B8L 77 HETSYN B8L BALANOL ANALOG 8 HETNAM B8L 3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2 HETNAM 2 B8L -HYDROXY-5-METHOXYBENZOYL)BENZOATE FORMUL B8L C32 H36 N2 O7 RESIDUE B8M 47 CONECT C16 4 C15 H161 H162 H163 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 O H11C H12C CONECT O 2 C1 H CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H 1 O END HET B8M 47 HETNAM B8M (8E,10Z)-HEXADECA-8,10-DIEN-1-OL FORMUL B8M C16 H30 O1 RESIDUE B90 54 CONECT N1 2 C2 N5 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 N5 C9 CONECT N5 3 N1 C4 HN5 CONECT C6 3 C3 C7 C14 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 C7 H10 H10A H10B CONECT C14 3 C6 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 3 C15 C17 C20 CONECT C17 3 N16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C21 CONECT C20 3 N16 C19 N24 CONECT C21 3 C19 N22 N25 CONECT N22 2 C21 C23 CONECT C23 3 N22 N24 H23 CONECT N24 2 C20 C23 CONECT N25 3 C21 C26 HN25 CONECT C26 3 N25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 P36 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT P36 4 C29 C37 C41 O45 CONECT C37 4 P36 H37 H37A H37B CONECT C41 4 P36 H41 H41A H41B CONECT O45 1 P36 CONECT H2 1 C2 CONECT HN5 1 N5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H23 1 C23 CONECT HN25 1 N25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 END HET B90 54 HETNAM B90 N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H- HETNAM 2 B90 indazol-4-yl)ethenyl]-9H-purin-6-amine FORMUL B90 C23 H22 N7 O1 P1 RESIDUE B91 66 CONECT C1 3 N1 N6 C29 CONECT F1 1 C19 CONECT N1 3 C1 C3 C26 CONECT O1 1 C12 CONECT C2 4 C24 C28 H2 H2A CONECT F2 1 C19 CONECT N2 3 C12 C13 HN2 CONECT C3 3 N1 C4 H3 CONECT F3 1 C19 CONECT N3 3 C15 C22 C23 CONECT C4 3 C3 C5 H4 CONECT N4 2 C23 C25 CONECT C5 3 C4 C6 C10 CONECT N5 2 C26 C29 CONECT C6 3 C5 C7 C11 CONECT N6 2 C1 C33 CONECT C7 3 C6 C8 H7 CONECT N7 2 C30 C33 CONECT C8 3 C7 C9 H8 CONECT N8 3 C24 C30 HN8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C5 C9 H10 CONECT C11 4 C6 H11 H11A H11B CONECT C12 3 O1 N2 C9 CONECT C13 3 N2 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 N3 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 3 C13 C17 H18 CONECT C19 4 F1 F2 F3 C17 CONECT C22 3 N3 C25 H22 CONECT C23 3 N3 N4 H23 CONECT C24 4 C2 N8 C28 H24 CONECT C25 3 N4 C22 C27 CONECT C26 3 N1 N5 H26 CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 C2 C24 H28 H28A CONECT C29 3 C1 N5 C30 CONECT C30 3 N7 N8 C29 CONECT C33 3 N6 N7 H33 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H33 1 C33 END HET B91 66 HETNAM B91 3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4 HETNAM 2 B91 -methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluorome HETNAM 3 B91 thyl)phenyl]benzamide FORMUL B91 C29 H25 F3 N8 O1 RESIDUE B92 78 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 N9 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT N9 3 C4 C10 HN9 CONECT C10 3 N9 O11 C12 CONECT O11 1 C10 CONECT C12 4 C10 C13 N21 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C14 C18 N20 H19 CONECT N20 3 C19 N21 C42 CONECT N21 3 C12 N20 C22 CONECT C22 3 N21 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 C42 CONECT C25 4 N24 C26 H25 H25A CONECT C26 4 C25 C27 N32 H26 CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 3 C28 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 HO31 CONECT N32 3 C26 C33 HN32 CONECT C33 3 N32 O34 C35 CONECT O34 1 C33 CONECT C35 4 C33 C36 H35 H35A CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT C42 3 N20 N24 O43 CONECT O43 1 C42 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO8 1 O8 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO31 1 O31 CONECT HN32 1 N32 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET B92 78 HETNAM B92 (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl) HETNAM 2 B92 amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H- HETNAM 3 B92 [1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-o HETNAM 4 B92 xopentanoic acid FORMUL B92 C29 H35 N5 O9 RESIDUE B93 78 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 N9 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT N9 3 C4 C10 HN9 CONECT C10 3 N9 O11 C12 CONECT O11 1 C10 CONECT C12 4 C10 C13 N24 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C22 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 C21 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C16 C20 H21 H21A CONECT C22 4 C14 N23 H22 H22A CONECT N23 3 C22 N24 C42 CONECT N24 3 C12 N23 C25 CONECT C25 3 N24 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 C42 CONECT C28 4 N27 C29 H28 H28A CONECT C29 4 C28 N30 H29 H29A CONECT N30 3 C29 C31 HN30 CONECT C31 3 N30 O32 C33 CONECT O32 1 C31 CONECT C33 3 C31 C34 C41 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 C40 CONECT N37 3 C36 C38 HN37 CONECT C38 3 N37 N39 H38 CONECT N39 2 C38 C40 CONECT C40 3 C36 N39 C41 CONECT C41 3 C33 C40 H41 CONECT C42 3 N23 N27 O43 CONECT O43 1 C42 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO7 1 O7 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HN30 1 N30 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H41 1 C41 CONECT HN37 1 N37 END HET B93 78 HETNAM B93 (3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amin HETNAM 2 B93 o]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahy HETNAM 3 B93 dro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}am HETNAM 4 B93 ino)-4-oxopentanoic acid FORMUL B93 C29 H35 N7 O7 RESIDUE B94 71 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 N9 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT N9 3 C4 C10 HN9 CONECT C10 3 N9 O11 C12 CONECT O11 1 C10 CONECT C12 4 C10 C13 N30 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 N29 H15 CONECT C16 4 C15 C18 H16 H16A CONECT N29 3 C15 N30 C40 CONECT N30 3 C12 N29 C31 CONECT C31 3 N30 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 C40 CONECT C34 4 N33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 3 C36 O38 O39 CONECT O38 1 C37 CONECT O39 2 C37 HO39 CONECT C40 3 N29 N33 O41 CONECT O41 1 C40 CONECT C18 4 C16 N5 H22 H23 CONECT N5 3 C18 C19 H24 CONECT C19 3 N5 C20 O9 CONECT C20 4 C19 C21 H25 H26 CONECT O9 1 C19 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H27 CONECT C23 3 C22 C24 H28 CONECT C24 3 C23 C25 CL1 CONECT C25 3 C24 C26 H29 CONECT C26 3 C21 C25 H30 CONECT CL1 1 C24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO7 1 O7 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HO39 1 O39 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 N5 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C25 CONECT H30 1 C26 END HET B94 71 HETNAM B94 (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorop HETNAM 2 B94 henyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro- HETNAM 3 B94 1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino) HETNAM 4 B94 -4-oxopentanoic acid FORMUL B94 C26 H30 Cl1 N5 O9 RESIDUE B95 39 CONECT OAA 1 CAR CONECT BRAB 1 CAS CONECT CAC 3 CAD CAG HAC CONECT CAD 3 CAC CAH HAD CONECT CAE 3 CAF CAI HAE CONECT CAF 3 CAE CAJ HAF CONECT CAG 3 CAC CAS HAG CONECT CAH 3 CAD CAU HAH CONECT CAI 3 CAE CAV HAI CONECT CAJ 3 CAF CAW HAJ CONECT CAK 4 CAL NAO HAK HAKA CONECT CAL 4 CAK CAT HAL HALA CONECT CAM 4 OAQ CAR HAM HAMA CONECT NAN 3 CAT CAV HNAN CONECT NAO 3 CAK CAR HNAO CONECT NAP 2 CAT CAW CONECT OAQ 2 CAM CAU CONECT CAR 3 OAA CAM NAO CONECT CAS 3 BRAB CAG CAU CONECT CAT 3 CAL NAN NAP CONECT CAU 3 CAH OAQ CAS CONECT CAV 3 CAI NAN CAW CONECT CAW 3 CAJ NAP CAV CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAO 1 NAO CONECT HNAN 1 NAN END HET B95 39 HETNAM B95 N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)ace HETNAM 2 B95 tamide FORMUL B95 C17 H16 Br1 N3 O2 RESIDUE B96 76 CONECT C1 3 O1 N2 N9 CONECT O1 1 C1 CONECT N2 3 C1 C3 H2 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 C31 CONECT C5 3 C4 C6 C34 CONECT C6 3 C5 C7 O41 CONECT C31 3 C4 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C5 C33 H34 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N9 3 C1 C10 H9 CONECT C10 3 N9 C14 N11 CONECT C14 3 C10 C13 H14 CONECT C13 3 C14 N12 C16 CONECT N12 2 C13 N11 CONECT N11 3 C10 N12 C15 CONECT C15 3 N11 C20 C24 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C16 4 C13 C17 C18 C19 CONECT C20 3 C15 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C15 C23 H24 CONECT C25 4 C22 H251 H252 H253 CONECT O41 2 C6 C42 CONECT C42 4 O41 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 3 C43 C45 C49 CONECT C45 4 N44 C46 H451 H452 CONECT C46 4 C45 O47 H461 H462 CONECT O47 2 C46 C48 CONECT C48 4 O47 C49 H481 H482 CONECT C49 4 N44 C48 H491 H492 CONECT H2 1 N2 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 END HET B96 76 HETNAM B96 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORP HETNAM 2 B96 HOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA FORMUL B96 C31 H37 N5 O3 RESIDUE B97 45 CONECT C15 3 C14 C16 H15 CONECT C19 3 C20 C18 H19 CONECT C10 3 C9 C11 H10 CONECT C9 3 C10 C8 H9 CONECT C14 3 C15 C13 H14 CONECT C20 3 C19 C21 H20 CONECT C24 3 C18 N23 H24 CONECT C16 3 C15 C17 C11 CONECT C17 3 C16 C5 C8 CONECT C18 3 C19 C24 C13 CONECT C11 3 C10 C16 N12 CONECT C5 3 C17 C6 N4 CONECT C8 3 C9 C17 S7 CONECT C13 3 C14 C18 N12 CONECT C6 3 C5 C25 S7 CONECT C21 3 C20 C22 N23 CONECT C25 3 C6 N27 O26 CONECT C3 4 C2 N4 H3 H3A CONECT C2 4 C3 C1 N27 H2 CONECT C22 4 C21 H22 H22A H22B CONECT C1 4 C2 H1 H1A H1B CONECT N23 2 C24 C21 CONECT N12 2 C11 C13 CONECT N4 3 C5 C3 HN4 CONECT N27 3 C25 C2 HN27 CONECT O26 1 C25 CONECT S7 2 C8 C6 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN4 1 N4 CONECT HN27 1 N27 END HET B97 45 HETNAM B97 (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tet HETNAM 2 B97 rahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinol HETNAM 3 B97 in-8-one FORMUL B97 C21 H18 N4 O1 S1 RESIDUE B98 34 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C19 3 C18 C3 H19 CONECT C18 3 C19 C17 C6 CONECT C17 3 C18 C8 N16 CONECT C3 3 C4 C19 O2 CONECT C6 3 C5 C18 S7 CONECT C8 3 C17 C9 S7 CONECT C9 3 C8 N11 O10 CONECT C15 4 C12 N16 H15 H15A CONECT C12 4 C15 C13 N11 H12 CONECT C1 4 O2 H1 H1A H1B CONECT C13 4 C12 N14 H13 H13A CONECT N16 3 C17 C15 HN16 CONECT N11 3 C9 C12 HN11 CONECT N14 3 C13 HN14 HN1A CONECT O10 1 C9 CONECT O2 2 C3 C1 CONECT S7 2 C6 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H12 1 C12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN16 1 N16 CONECT HN11 1 N11 CONECT HN14 1 N14 CONECT HN1A 1 N14 END HET B98 34 HETNAM B98 (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1 HETNAM 2 B98 ]benzothieno[3,2-e][1,4]diazepin-5-one FORMUL B98 C13 H15 N3 O2 S1 RESIDUE B99 60 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 N1 C8 CONECT N1 3 C2 N2 HN1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C3 C7 CONECT C9 3 C6 C10 C24 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O1 C23 CONECT O1 2 C11 C12 CONECT C12 4 O1 C13 H12 H12A CONECT C13 4 C12 N3 C14 H13 CONECT N3 3 C13 HN3 HN3A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 C22 CONECT C16 3 C15 N4 H16 CONECT N4 3 C16 C17 HN4 CONECT C17 3 N4 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C15 C17 C21 CONECT C23 3 C11 N5 H23 CONECT N5 2 C23 C24 CONECT C24 3 C9 N5 C25 CONECT C25 3 C24 C26 C28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 O2 H27 CONECT O2 2 C27 C28 CONECT C28 3 C25 O2 H28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN1 1 N1 CONECT HN4 1 N4 END HET B99 60 HETNAM B99 (2S)-1-{[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyrid HETNAM 2 B99 in-3-yl]oxy}-3-(1H-indol-3-yl)propan-2-amine FORMUL B99 C28 H25 N5 O2 RESIDUE B9A 116 CONECT C1A 3 C2A CDA H1A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A CEA C28 CONECT C5A 3 C6A CBA H5A CONECT C6A 3 C5A C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A CCA H8A CONECT C9A 3 N9A CCA CDA CONECT N9A 3 C9A C15 H9A CONECT NAA 2 CBA CEA CONECT CBA 3 C5A NAA CCA CONECT CCA 3 C8A C9A CBA CONECT CDA 3 C1A C9A CEA CONECT CEA 3 C4A NAA CDA CONECT C15 4 N9A C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C19 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N9B H261 H262 CONECT C28 4 C4A S29 H281 H282 CONECT S29 2 C28 C30 CONECT C30 4 S29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 H32 CONECT C33 3 N32 O34 C35 CONECT O34 1 C33 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 O38 N39 HC37 CONECT O38 2 C37 HO38 CONECT N39 3 C37 C40 H39 CONECT C40 4 N39 C41 H401 H402 CONECT C41 4 C40 S42 H411 H412 CONECT S42 2 C41 C43 CONECT C43 4 S42 C5B H431 H432 CONECT C1B 3 C2B CDB H1B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B CEB H4B CONECT C5B 3 C43 C6B CBB CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B CCB H8B CONECT C9B 3 CCB CDB N9B CONECT NAB 2 CBB CEB CONECT CBB 3 C5B NAB CCB CONECT CCB 3 C8B C9B CBB CONECT CDB 3 C1B C9B CEB CONECT CEB 3 C4B NAB CDB CONECT N9B 3 C26 C9B H9B CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 N9A CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 N23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 N32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HC37 1 C37 CONECT HO38 1 O38 CONECT H39 1 N39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT H9B 1 N9B END HET B9A 116 HETNAM B9A MACROCYCLIC-BIS-9-AMINO-ACRIDINE FORMUL B9A C46 H58 N8 O2 S2 RESIDUE B9D 24 CONECT O1 2 C1 HO1 CONECT O 2 C1 C5 CONECT C1 4 O1 O C2 H1 CONECT F1 1 C5 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O F1 C4 C6 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET B9D 24 HETNAM B9D (2R,3R,4R,5S,6R)-6-fluoranyl-6-(hydroxymethyl)oxane-2,3 HETNAM 2 B9D ,4,5-tetrol FORMUL B9D C6 H11 F1 O6 RESIDUE B9M 45 CONECT C16 4 C15 H161 H162 H163 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 2 C14 C12 CONECT C12 2 C13 C11 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 4 C10 C8 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 O H11C H12C CONECT O 2 C1 H CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H 1 O END HET B9M 45 HETNAM B9M (10E)-hexadec-10-en-12-yn-1-ol FORMUL B9M C16 H28 O1 RESIDUE BA 1 END HET BA 1 HETNAM BA BARIUM ION FORMUL BA Ba1 2+ RESIDUE BA1 66 CONECT C1' 3 C2' O1' N1' CONECT C2' 3 C1' C3' C7' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' HO5' CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C2' C6' H7' CONECT O1' 1 C1' CONECT N1' 3 C1' C3 HN1' CONECT N1 3 C2 C7 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 N1' C2 C4 H3 CONECT C4 4 C3 C5 OAC H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 N1 C6 H71 H72 CONECT OAC 2 C4 C1B CONECT C1B 3 OAC OBC C2B CONECT OBC 1 C1B CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B O4' C5B CONECT O4' 2 C4B HO4' CONECT C5B 3 C4B C6B C8' CONECT C6B 3 C5B O6' C7B CONECT O6' 2 C6B HO6' CONECT C7B 3 C2B C6B H7B CONECT C8' 3 C5B O8' C9' CONECT O8' 1 C8' CONECT C9' 3 C8' CXU CXY CONECT CXU 3 C9' OXU CX4 CONECT OXU 2 CXU H2OA CONECT CX4 3 CXU CXE H112 CONECT CXE 3 CX4 CXO H122 CONECT CXO 3 CXE CXY H132 CONECT CXY 3 C9' CXO CX8 CONECT CX8 3 CXY OX8 OXI CONECT OX8 2 CX8 H2OF CONECT OXI 1 CX8 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO5' 1 O5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HN1' 1 N1' CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H3B 1 C3B CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT H7B 1 C7B CONECT H2OA 1 OXU CONECT H112 1 CX4 CONECT H122 1 CXE CONECT H132 1 CXO CONECT H2OF 1 OX8 END HET BA1 66 HETNAM BA1 BALANOL FORMUL BA1 C28 H26 N2 O10 RESIDUE BA2 84 CONECT O31 1 C30 CONECT C30 3 O31 N32 N29 CONECT N32 3 C30 C33 H32 CONECT C33 4 N32 C28 C26 H33 CONECT C28 4 C33 N29 C27 H28 CONECT N29 3 C30 C28 H29 CONECT C27 4 C28 S25 H271 H272 CONECT C26 4 C33 S25 C24 H26 CONECT S25 2 C27 C26 CONECT C24 4 C26 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C19 H211 H212 CONECT C19 3 C21 O20 N18 CONECT O20 1 C19 CONECT N18 3 C19 C17 H18 CONECT C17 4 N18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 N13 H141 H142 CONECT N13 3 C14 C8 H13 CONECT C8 3 N13 N9 N7 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2C CONECT N1 2 C6 C2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' N10 H5'1 H5'2 CONECT N10 3 C5' C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT H32 1 N32 CONECT H29 1 N29 CONECT H33 1 C33 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H18 1 N18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 N13 CONECT H1' 1 C1' CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H2C 1 C2 END HET BA2 84 HETNAM BA2 5'-DEOXY-5'-(ETHYLAMINO)-8-{[4-({5-[(3AS,4S,6AR)-2-OXOH HETNAM 2 BA2 EXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOYL}AMINO) HETNAM 3 BA2 BUTYL]AMINO}ADENOSINE FORMUL BA2 C26 H42 N10 O5 S1 RESIDUE BA3 76 CONECT N9A 3 C8A C4A C1B CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5B 2 C5B PE CONECT C5B 4 O5B C4B H5B1 H5B2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B H3 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B H2 CONECT C1B 4 N9A O4B C2B H1B CONECT PE 4 O5B O1E O2E O3E CONECT O1E 1 PE CONECT O2E 2 PE H2E CONECT O3E 2 PE PF CONECT PF 4 O3E O1F O2F O3F CONECT O1F 1 PF CONECT O2F 2 PF H2F CONECT O3F 2 PF PG CONECT PG 4 O3F O1G O2G O5D CONECT O1G 1 PG CONECT O2G 2 PG H2G CONECT O5D 2 PG C5D CONECT C5D 4 O5D C4D H5D1 H5D2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D H4 CONECT C2D 4 C3D O2D C1D H1 CONECT O2D 2 C2D H2D CONECT C1D 4 O4D C2D N9G H1D CONECT N9G 3 C1D C8G C4G CONECT C8G 3 N9G N7G H8G CONECT N7G 2 C8G C5G CONECT C5G 3 N7G C6G C4G CONECT C6G 3 C5G N6G N1G CONECT N6G 3 C6G H6G1 H6G2 CONECT N1G 2 C6G C2G CONECT C2G 3 N1G N3G H5 CONECT N3G 2 C2G C4G CONECT C4G 3 N9G C5G N3G CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H3 1 O3B CONECT H2B 1 C2B CONECT H2 1 O2B CONECT H1B 1 C1B CONECT H2E 1 O2E CONECT H2F 1 O2F CONECT H2G 1 O2G CONECT H5D1 1 C5D CONECT H5D2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H4 1 O3D CONECT H1 1 C2D CONECT H2D 1 O2D CONECT H1D 1 C1D CONECT H8G 1 C8G CONECT H6G1 1 N6G CONECT H6G2 1 N6G CONECT H5 1 C2G END HET BA3 76 HETNAM BA3 BIS(ADENOSINE)-5'-TRIPHOSPHATE FORMUL BA3 C20 H27 N10 O16 P3 RESIDUE BA4 50 CONECT OAR 1 CAP CONECT CAP 3 OAR NAO OAQ CONECT NAO 3 CAP CAS HNAO CONECT CAS 3 NAO CAT CAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAS CAW HAX CONECT OAQ 2 CAP NAY CONECT NAY 2 OAQ CAA CONECT CAA 3 NAY OAL CAB CONECT OAL 2 CAA CAE CONECT CAE 4 OAL CAF CAD HAE CONECT CAF 4 CAE OAM HAF H22 CONECT OAM 2 CAF H23 CONECT CAD 4 CAE OAK CAC HAD CONECT OAK 2 CAD HOAK CONECT CAC 4 CAD OAJ CAB HAC CONECT OAJ 2 CAC HOAJ CONECT CAB 4 CAA CAC NAI HAB CONECT NAI 3 CAB CAG HNAI CONECT CAG 3 NAI OAN CAH CONECT OAN 1 CAG CONECT CAH 4 CAG C1 HAH HAHA CONECT C1 4 CAH C2 H1 H1A CONECT C2 4 C1 H2 H2A H2B CONECT HNAO 1 NAO CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HOAK 1 OAK CONECT HAC 1 CAC CONECT HOAJ 1 OAJ CONECT HAB 1 CAB CONECT HNAI 1 NAI CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H22 1 CAF CONECT H23 1 OAM END HET BA4 50 HETSYN BA4 N-butyryl-PUGNAc HETNAM BA4 [[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydr HETNAM 2 BA4 oxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate FORMUL BA4 C17 H23 N3 O7 RESIDUE BAA 39 CONECT N3 3 C1 HN31 HN32 CONECT C1 3 N3 O1 CA1 CONECT O1 1 C1 CONECT CA1 4 C1 CB1 N1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT N1 3 CA1 C2 HN1 CONECT C2 3 N1 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 C2 CB2 N2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT N2 3 CA2 C3 HN2 CONECT C3 3 N2 O3 O4 CONECT O3 1 C3 CONECT O4 2 C3 C4 CONECT C4 4 O4 C41 C42 C43 CONECT C41 4 C4 H411 H412 H413 CONECT C42 4 C4 H421 H422 H423 CONECT C43 4 C4 H431 H432 H433 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HN2 1 N2 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET BAA 39 HETNAM BAA (TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE FORMUL BAA C11 H21 N3 O4 RESIDUE BAB 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT C8 3 C9 N3 N4 CONECT C9 4 C8 C8' H91 H92 CONECT N1 3 C7 HN5 HN6 CONECT N2 3 C7 HN21 HN22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C1' N1' N2' CONECT C8' 3 C9 N3' N4' CONECT N1' 3 C7' HN1 HN2 CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 3 C4' C8' HN3 CONECT N4' 3 C5' C8' HN4' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' CONECT HN1 1 N1' CONECT HN2 1 N1' CONECT HN3 1 N3' CONECT HN5 1 N1 CONECT HN6 1 N1 END HET BAB 44 HETNAM BAB BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE FORMUL BAB C17 H19 N8 3+ RESIDUE BAC 19 CONECT C1 3 O1 N2 H1 CONECT O1 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 I7 C8 CONECT I7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 END HET BAC 19 HETNAM BAC N-(4-IODO-BENZYL)-FORMAMIDE FORMUL BAC C8 H8 I1 N1 O1 RESIDUE BAD 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C13 4 C3 C15 O19 H13 CONECT C15 4 C13 N17 H15 H15A CONECT N17 3 C15 HN17 HN1A CONECT O19 2 C13 C21 CONECT C21 4 O19 O23 C29 H21 CONECT O23 2 C21 C25 CONECT C25 4 O23 C27 C34 H25 CONECT C27 4 C25 C31 O55 H27 CONECT C29 4 C21 C31 O51 H29 CONECT C31 4 C27 C29 O53 H31 CONECT C34 4 C25 O36 H34 H34A CONECT O36 2 C34 C38 CONECT C38 4 O36 O40 C48 H38 CONECT O40 2 C38 C42 CONECT C42 4 O40 C44 C63 H42 CONECT C44 4 C42 C46 O61 H44 CONECT C46 4 C44 C48 O59 H46 CONECT C48 4 C38 C46 O57 H48 CONECT O51 2 C29 HO51 CONECT O53 2 C31 HO53 CONECT O55 2 C27 HO55 CONECT O57 2 C48 HO57 CONECT O59 2 C46 HO59 CONECT O61 2 C44 HO61 CONECT C63 4 C42 O65 H63 H63A CONECT O65 2 C63 HO65 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H38 1 C38 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H48 1 C48 CONECT HO51 1 O51 CONECT HO53 1 O53 CONECT HO55 1 O55 CONECT HO57 1 O57 CONECT HO59 1 O59 CONECT HO61 1 O61 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HO65 1 O65 END HET BAD 63 HETNAM BAD (1S)-2-amino-1-phenylethyl 6-O-beta-L-glucopyranosyl-al HETNAM 2 BAD pha-D-mannopyranoside FORMUL BAD C20 H31 N1 O11 RESIDUE BAE 21 CONECT CAB 4 CAH H1 H2 H3 CONECT CAH 4 CAB CAC CAD CAG CONECT CAC 4 CAH H4 H5 H6 CONECT CAD 4 CAH H7 H8 H9 CONECT CAG 3 CAH OAE N CONECT OAE 1 CAG CONECT N 3 CAG CAA H10 CONECT CAA 4 N H11 H12 H13 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAD CONECT H10 1 N CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA END HET BAE 21 HETSYN BAE N,2,2-trimethylpropanamide HETNAM BAE N-methyltrimethylacetamide FORMUL BAE C6 H13 N1 O1 RESIDUE BAF 39 CONECT N3 3 C1 CA1 HN3 CONECT C1 3 N3 O1 H1 CONECT O1 1 C1 CONECT CA1 4 N3 CB1 N1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT N1 3 CA1 C2 HN1 CONECT C2 3 N1 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 C2 CB2 N2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT N2 3 CA2 C3 HN2 CONECT C3 3 N2 O3 O4 CONECT O3 1 C3 CONECT O4 2 C3 C4 CONECT C4 4 O4 C41 C42 C43 CONECT C41 4 C4 H411 H412 H413 CONECT C42 4 C4 H421 H422 H423 CONECT C43 4 C4 H431 H432 H433 CONECT HN3 1 N3 CONECT H1 1 C1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HN2 1 N2 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET BAF 39 HETNAM BAF (TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE FORMUL BAF C11 H21 N3 O4 RESIDUE BAG 39 CONECT O9 1 C8 CONECT C8 3 O9 C10 N16 CONECT C10 3 C8 C11 C12 CONECT C11 3 C10 C13 H11 CONECT C13 3 C11 C15 H13 CONECT C15 3 C13 C14 H15 CONECT C14 3 C15 C12 H14 CONECT C12 3 C10 C14 H12 CONECT N16 3 C8 C17 H16 CONECT C17 3 N16 C1 C3 CONECT C1 3 C17 N18 O2 CONECT N18 3 C1 H181 H182 CONECT O2 2 C1 HO2 CONECT C3 4 C17 C4 H31 H32 CONECT C4 4 C3 CD H41 H42 CONECT CD 4 C4 NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ HH21 HH22 CONECT NH1 2 CZ HH1 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H16 1 N16 CONECT H181 1 N18 CONECT H182 1 N18 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HH1 1 NH1 END HET BAG 39 HETSYN BAG BENZOYL-L-ARGININE AMIDE HETNAM BAG N-[(E)-2-AMINO-1-(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)- HETNAM 2 BAG 2-HYDROXYVINYL]BENZAMIDE FORMUL BAG C13 H19 N5 O2 RESIDUE BAH 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT C8 3 C9 N3 N4 CONECT C9 4 C8 C8' O91 O92 CONECT N1 3 C7 HN11 HN12 CONECT N2 3 C7 HN21 HN22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' HC6' CONECT C7' 3 C1' N1' N2' CONECT C8' 3 C9 N3' N4' CONECT N1' 3 C7' H1'1 H1'2 CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 2 C4' C8' CONECT N4' 3 C5' C8' HN4' CONECT O91 2 C9 H91 CONECT O92 2 C9 H92 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC6' 1 C6' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' CONECT H91 1 O91 CONECT H92 1 O92 END HET BAH 45 HETNAM BAH BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE HYDRATE FORMUL BAH C17 H18 N8 O2 2+ RESIDUE BAI 36 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT C8 3 C9 N3 N4 CONECT C9 4 C8 C8' H91 H92 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C8' 3 C9 N3' N4' CONECT N3' 3 C4' C8' HN3' CONECT N4' 2 C5' C8' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT HN3' 1 N3' END HET BAI 36 HETSYN BAI HEMI-BABIM HETNAM BAI (5-AMIDINO-2-BENZIMIDAZOLYL)(2-BENZIMIDAZOLYL)METHANE FORMUL BAI C16 H14 N6 RESIDUE BAK 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT C8 3 C9 N3 N4 CONECT C9 3 C8 C8' O9 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C1' N1' N2' CONECT C8' 3 C9 N3' N4' CONECT N1' 3 C7' H1'1 H1'2 CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 2 C4' C8' CONECT N4' 3 C5' C8' HN4' CONECT O9 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' END HET BAK 42 HETNAM BAK BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE FORMUL BAK C17 H16 N8 O1 2+ RESIDUE BAL 13 CONECT N 3 CB H H2 CONECT CB 4 N CA HB3 HB2 CONECT CA 4 CB C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT END HET BAL 13 HETNAM BAL BETA-ALANINE FORMUL BAL C3 H7 N1 O2 RESIDUE BAM 18 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 HC31 CONECT C4 3 C3 C5 HC41 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C1 C5 HC61 CONECT C 3 C1 N1 N2 CONECT N1 3 C HN11 HN12 CONECT N2 3 C HN21 HN22 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET BAM 18 HETNAM BAM BENZAMIDINE FORMUL BAM C7 H9 N2 1+ RESIDUE BAN 56 CONECT OH1 2 N1 H1 CONECT N1 3 OH1 C1 H2 CONECT C1 3 N1 O1 CA2 CONECT O1 1 C1 CONECT CA2 4 C1 CB2 C2 H5 CONECT CB2 4 CA2 CG2 H6 H7 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 H9 CONECT CD2 3 CG2 CE2 H11 CONECT CE1 3 CD1 CZ2 H13 CONECT CE2 3 CD2 CZ2 H15 CONECT CZ2 3 CE1 CE2 H17 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 H21 CONECT CA3 4 N3 CB3 C3 H22 CONECT CB3 4 CA3 H23 H24 H25 CONECT C3 3 CA3 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 CA4 H28 CONECT CA4 4 N4 C4 H29 H39 CONECT C4 3 CA4 O4 N2 CONECT O4 1 C4 CONECT C10 3 C5 C9 N2 CONECT C5 3 C10 C6 H33 CONECT C6 3 C5 C7 H34 CONECT C7 3 C6 C8 N5 CONECT C8 3 C7 C9 H36 CONECT C9 3 C10 C8 H37 CONECT N5 3 C7 O5 O6 CONECT O5 1 N5 CONECT O6 1 N5 CONECT N2 3 C4 C10 H8 CONECT H1 1 OH1 CONECT H2 1 N1 CONECT H5 1 CA2 CONECT H6 1 CB2 CONECT H7 1 CB2 CONECT H9 1 CD1 CONECT H11 1 CD2 CONECT H13 1 CE1 CONECT H15 1 CE2 CONECT H17 1 CZ2 CONECT H21 1 N3 CONECT H22 1 CA3 CONECT H23 1 CB3 CONECT H24 1 CB3 CONECT H25 1 CB3 CONECT H28 1 N4 CONECT H29 1 CA4 CONECT H39 1 CA4 CONECT H33 1 C5 CONECT H34 1 C6 CONECT H36 1 C8 CONECT H37 1 C9 CONECT H8 1 N2 END HET BAN 56 HETNAM BAN HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE FORMUL BAN C21 H23 N5 O7 RESIDUE BAO 40 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 2 C7 HN1 CONECT N2 3 C7 HN21 HN22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C9 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C1' N1' N2' CONECT N1' 2 C7' H1' CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 2 C4' C8' CONECT N4' 3 C5' C8' HN4' CONECT C8' 3 N3' N4' C9 CONECT C9 3 C8 C8' O9 CONECT O9 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H1' 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' END HET BAO 40 HETNAM BAO BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANONE FORMUL BAO C17 H14 N8 O1 RESIDUE BAP 39 CONECT C1 3 C2 C1A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C3 C4 C3B CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C5A H5 CONECT C5A 3 C5 C6 C5B CONECT C6 3 C5A C7 C4' CONECT C7 3 C6 C8 C1' CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 C9 C5B CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A H10 CONECT C1A 3 C1 C10 C3B CONECT C3B 3 C3A C1A C5B CONECT C5B 3 C5A C8A C3B CONECT C1' 4 C7 O1' C2' H1' CONECT O1' 2 C1' HO1 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C6 C3' H4'1 H4'2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H1' 1 C1' CONECT HO1 1 O1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET BAP 39 HETNAM BAP 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE FORMUL BAP C20 H16 O3 RESIDUE BAQ 13 CONECT OAA 1 CAF CONECT CAF 3 OAA CAD NAE CONECT CAD 4 CAF CAB H1 H2 CONECT CAB 4 CAD CAC H3 H4 CONECT CAC 4 CAB NAE H5 H6 CONECT NAE 3 CAF CAC H7 CONECT H1 1 CAD CONECT H2 1 CAD CONECT H3 1 CAB CONECT H4 1 CAB CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 NAE END HET BAQ 13 HETNAM BAQ pyrrolidin-2-one FORMUL BAQ C4 H7 N1 O1 RESIDUE BAR 28 CONECT C' 3 C1 C4 H' CONECT C1 3 C' C2 H1 CONECT C2 4 C1 C3 C6 C8 CONECT C3 4 C2 C5 H31 H32 CONECT C4 4 C' C5 O1 H4 CONECT C5 4 C3 C4 O' H5 CONECT C6 4 C2 C7 H61 H62 CONECT C7 4 C6 C9 O' H7 CONECT C8 3 C2 O4 O5 CONECT C9 3 C7 O2 O3 CONECT O1 2 C4 HO1 CONECT O2 1 C9 CONECT O3 2 C9 HO3 CONECT O4 1 C8 CONECT O5 2 C8 HO5 CONECT O' 2 C5 C7 CONECT H' 1 C' CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET BAR 28 HETNAM BAR 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLI HETNAM 2 BAR C ACID FORMUL BAR C10 H12 O6 RESIDUE BAS 25 CONECT C1 3 O1 N2 HC11 CONECT O1 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C31 C4 HC3 CONECT C31 4 C3 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C4 C8 HC9 CONECT HC11 1 C1 CONECT HN2 1 N2 CONECT HC3 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 END HET BAS 25 HETNAM BAS N-(1-PHENYL-PROPYL)-FORMAMIDE FORMUL BAS C10 H13 N1 O1 RESIDUE BAT 63 CONECT C1 4 C2 C3 C8 H1 CONECT C2 3 C1 N1 O1 CONECT C3 4 C1 S1 H31 H32 CONECT C4 3 C5 S1 S2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 S2 H7 CONECT C8 4 C1 C9 C13 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 C8 N2 O3 CONECT C14 4 C15 C17 N2 H14 CONECT C15 3 C14 N3 O4 CONECT C16 4 N3 H161 H162 H163 CONECT C17 4 C14 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT N1 3 C2 O2 HN1 CONECT N2 3 C13 C14 HN2 CONECT N3 3 C15 C16 HN3 CONECT O1 1 C2 CONECT O2 2 N1 HO2 CONECT O3 1 C13 CONECT O4 1 C15 CONECT S1 2 C3 C4 CONECT S2 2 C4 C7 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO2 1 O2 END HET BAT 63 HETSYN BAT BATIMASTAT; BB94 HETNAM BAT 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL) HETNAM 2 BAT SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE FORMUL BAT C23 H31 N3 O4 S2 RESIDUE BAU 36 CONECT OAC 2 CAJ HAC CONECT CAJ 4 OAC CAK HAJ1 HAJ2 CONECT CAK 4 CAJ OAO HAK1 HAK2 CONECT OAO 2 CAK CAM CONECT CAM 4 OAO NAT HAM1 HAM2 CONECT NAT 3 CAM CAS CAI CONECT CAS 3 NAT OAB NAN CONECT OAB 1 CAS CONECT NAN 3 CAS CAR HAN CONECT CAR 3 NAN OAA CAQ CONECT OAA 1 CAR CONECT CAI 3 NAT CAQ HAI CONECT CAQ 3 CAR CAI CAL CONECT CAL 4 CAQ CG HAL1 HAL2 CONECT CG 3 CAL CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT HAC 1 OAC CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN 1 NAN CONECT HAI 1 CAI CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET BAU 36 HETNAM BAU 1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3 HETNAM 2 BAU H)-DIONE FORMUL BAU C14 H16 N2 O4 RESIDUE BAV 84 CONECT N1 3 C2 C38 C81 CONECT C2 4 N1 C4 C77 H2 CONECT C4 3 C2 N5 O76 CONECT N5 3 C4 C7 HN5 CONECT C7 4 N5 C9 C44 H7 CONECT C9 4 C7 C12 H9 H9A CONECT C12 4 C9 C14 C40 H12 CONECT C14 4 C12 C17 H14 H14A CONECT C17 4 C14 C20 H17 H17A CONECT C20 4 C17 C23 H20 H20A CONECT C23 4 C20 C26 H23 H23A CONECT C26 4 C23 C29 H26 H26A CONECT C29 4 C26 C32 H29 H29A CONECT C32 4 C29 C35 H32 H32A CONECT C35 4 C32 C38 H35 H35A CONECT C38 3 N1 C35 O39 CONECT O39 1 C38 CONECT C40 4 C12 H40 H40A H40B CONECT C44 4 C7 O46 C48 H44 CONECT O46 2 C44 HO46 CONECT C48 4 C44 N51 H48 H48A CONECT N51 3 C48 C53 HN51 CONECT C53 4 N51 C56 H53 H53A CONECT C56 3 C53 C57 C64 CONECT C57 3 C56 C59 H57 CONECT C59 3 C57 C60 C66 CONECT C60 3 C59 C62 H60 CONECT C62 3 C60 C64 H62 CONECT C64 3 C56 C62 H64 CONECT C66 4 C59 C68 C72 H66 CONECT C68 4 C66 H68 H68A H68B CONECT C72 4 C66 H72 H72A H72B CONECT O76 1 C4 CONECT C77 4 C2 H77 H77A H77B CONECT C81 4 N1 H81 H81A H81B CONECT H2 1 C2 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H44 1 C44 CONECT HO46 1 O46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT HN51 1 N51 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H57 1 C57 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H68B 1 C68 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H72B 1 C72 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H77B 1 C77 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H81B 1 C81 END HET BAV 84 HETSYN BAV (3S,14R,16S)-16-[(R)-1-Hydroxy-2-(3-isopropyl-benzylami HETSYN 2 BAV no)-ethyl]-3,4,14-trimethyl-1,4diaza-cyclohexadecane-2, HETSYN 3 BAV 5-dione HETNAM BAV (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)be HETNAM 2 BAV nzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexade HETNAM 3 BAV cane-2,5-dione FORMUL BAV C29 H49 N3 O3 RESIDUE BAX 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C13 3 N12 N14 O15 CONECT C16 3 C17 C21 N14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O22 2 C19 C23 CONECT C24 3 C25 C23 H24 CONECT C25 3 C24 N26 H25 CONECT C27 3 C28 N26 C29 CONECT C28 3 C27 C23 H28 CONECT N30 3 C31 C29 H30 CONECT C31 4 N30 H311 H312 H313 CONECT C5 3 C4 C6 CL11 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 F8 F9 F10 CONECT F8 1 C7 CONECT F9 1 C7 CONECT F10 1 C7 CONECT CL11 1 C5 CONECT N12 3 C2 C13 H12 CONECT N14 3 C13 C16 H14 CONECT O15 1 C13 CONECT C23 3 O22 C24 C28 CONECT N26 2 C25 C27 CONECT C29 3 C27 N30 O32 CONECT O32 1 C29 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H30 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H12 1 N12 CONECT H14 1 N14 END HET BAX 48 HETSYN BAX Sorafenib HETNAM BAX 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBO HETNAM 2 BAX NYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE FORMUL BAX C21 H16 Cl1 F3 N4 O3 RESIDUE BAY 162 CONECT C1 4 C4 H11 H12A H13A CONECT C2 4 C4 H21 H22 H23 CONECT C3 4 C4 H31A H32 H33 CONECT C4 4 C1 C2 C3 S5 CONECT S5 4 C4 O6 O7 C8 CONECT O6 1 S5 CONECT O7 1 S5 CONECT C8 4 S5 C9 H81 H82 CONECT C9 4 C8 C10 C21 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C15 C19 CONECT C21 3 C9 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN2 CONECT C24 4 N23 C25 C28 H24 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 3 C24 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C31 HN3 CONECT C31 4 N30 C32 C39 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C39 4 C31 O40 C41 H39 CONECT O40 2 C39 HO4 CONECT C41 4 C39 O42 C43 H41 CONECT O42 2 C41 HO2 CONECT C43 4 C41 C44 N51 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 3 C44 C46 C50 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C45 C49 H50 CONECT N51 3 C43 C52 HN5 CONECT C52 3 N51 O53 C54 CONECT O53 1 C52 CONECT C54 4 C52 C55 N58 H54 CONECT C55 4 C54 C56 C57 H55 CONECT C56 4 C55 H561 H562 H563 CONECT C57 4 C55 H571 H572 H573 CONECT N58 3 C54 C59 HN8 CONECT C59 3 N58 O60 C61 CONECT O60 1 C59 CONECT C61 4 C59 C62 C73 H61 CONECT C62 4 C61 C63 H621 H622 CONECT C63 3 C62 C64 C72 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C66 C68 C72 CONECT C68 3 C67 C69 H68 CONECT C69 3 C68 C70 H69 CONECT C70 3 C69 C71 H70 CONECT C71 3 C70 C72 H71 CONECT C72 3 C63 C67 C71 CONECT C73 4 C61 S74 H731 H732 CONECT S74 4 C73 O75 O76 C77 CONECT O75 1 S74 CONECT O76 1 S74 CONECT C77 4 S74 C78 C79 C80 CONECT C78 4 C77 H781 H782 H783 CONECT C79 4 C77 H791 H792 H793 CONECT C80 4 C77 H801 H802 H803 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN2 1 N23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN3 1 N30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT HO4 1 O40 CONECT H41 1 C41 CONECT HO2 1 O42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT HN5 1 N51 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT HN8 1 N58 CONECT H61 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H68 1 C68 CONECT H69 1 C69 CONECT H70 1 C70 CONECT H71 1 C71 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H781 1 C78 CONECT H782 1 C78 CONECT H783 1 C78 CONECT H791 1 C79 CONECT H792 1 C79 CONECT H793 1 C79 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H803 1 C80 END HET BAY 162 HETNAM BAY N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHYL-2-[2-(2-METHYL-PR HETNAM 2 BAY OPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYLAMIN HETNAM 3 BAY O]-BUTYRYLAMINO}-5-PHENYL-PENTYL)-3-METHYL-2-[2-(2-METH HETNAM 4 BAY YL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONY HETNAM 5 BAY LAMINO]-BUTYRAMIDE FORMUL BAY C64 H82 N4 O10 S2 RESIDUE BAZ 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 2 C7 HN1 CONECT N2 3 C7 HN21 HN22 CONECT N3 3 C4 C8 ZN CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C9 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C1' N1' N2' CONECT N1' 2 C7' H1' CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 3 C4' C8' ZN CONECT N4' 3 C5' C8' HN4' CONECT C8' 3 N3' N4' C9 CONECT C9 4 C8 C8' H91 H92 CONECT ZN 2 N3 N3' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H1' 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' CONECT H91 1 C9 CONECT H92 1 C9 END HET BAZ 42 HETNAM BAZ BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC FORMUL BAZ C17 H16 N8 Zn1 2+ RESIDUE BB0 31 CONECT NAB 3 CAN CAQ CAR CONECT CAF 3 CAG CAS OAU CONECT CAG 3 CAF CAH CAL CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK CAM CONECT CAK 3 CAJ CAL CAP CONECT CAL 3 CAG CAK HAL CONECT CAM 3 CAJ CAN HAM CONECT CAN 3 NAB CAM CAO CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAK CAO HAP CONECT CAQ 4 NAB HAQ HAQA HAQB CONECT CAR 4 NAB HAR HARA HARB CONECT CAS 4 CAF HAS HASA HASB CONECT OAU 1 CAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS END HET BB0 31 HETNAM BB0 1-[6-(dimethylamino)naphthalen-2-yl]ethanone FORMUL BB0 C14 H15 N1 O1 RESIDUE BB1 54 CONECT C2 4 C3 N1 H21 H22 CONECT C3 4 C2 C4 C7 H3 CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C11 H5 CONECT C7 4 C3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT N1 3 C2 C1 O2 CONECT C1 3 N1 O1 H1 CONECT O1 1 C1 CONECT O2 2 N1 H2 CONECT C6 3 C5 N3 O4 CONECT N3 3 C6 C16 C15 CONECT C16 4 N3 H161 H162 H163 CONECT C15 4 N3 H151 H152 H153 CONECT O4 1 C6 CONECT C11 4 C5 C12 C13 C14 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C11 H141 H142 H143 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H1 1 C1 CONECT H2 1 O2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET BB1 54 HETSYN BB1 BB-3497 HETNAM BB1 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIME HETNAM 2 BB1 THYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE FORMUL BB1 C16 H31 N3 O4 RESIDUE BB2 62 CONECT C5 4 C3 C6 H51 H52 CONECT C3 3 C5 O4 N1 CONECT O4 1 C3 CONECT N1 3 C3 O2 HN1 CONECT O2 2 N1 HO2 CONECT C6 4 C5 C12 C7 H6 CONECT C12 3 C6 O13 N14 CONECT O13 1 C12 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 C16 C19 H15 CONECT C16 4 C15 C18 C17 H16 CONECT C18 4 C16 H181 H182 H183 CONECT C17 4 C16 H171 H172 H173 CONECT C19 3 C15 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C23 CONECT C22 4 N21 C25 C26 H22 CONECT C23 4 N21 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C22 C24 H251 H252 CONECT C26 4 C22 O27 H261 H262 CONECT O27 2 C26 H27 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H14 1 N14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 O27 END HET BB2 62 HETSYN BB2 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2- HETSYN 2 BB2 HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]- HETSYN 3 BB2 AMIDE HETNAM BB2 ACTINONIN FORMUL BB2 C19 H35 N3 O5 RESIDUE BB3 45 CONECT BR22 1 C13 CONECT C13 3 BR22 C14 C12 CONECT C14 3 C13 O20 C15 CONECT O20 2 C14 H20 CONECT C15 3 C14 BR21 C16 CONECT BR21 1 C15 CONECT C16 3 C15 C11 H16 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C03 CONECT C03 3 C11 O19 C9 CONECT O19 1 C03 CONECT C9 3 C03 C8 C5 CONECT C8 3 C9 C17 O7 CONECT C17 4 C8 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 O7 C3 CONECT O7 2 C8 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 S01 CONECT C1 3 C6 C2 H1 CONECT S01 4 C2 O01 O02 N01 CONECT O01 1 S01 CONECT O02 1 S01 CONECT N01 3 S01 C01 C02 CONECT C01 4 N01 H011 H012 H013 CONECT C02 4 N01 H021 H022 H023 CONECT H20 1 O20 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H023 1 C02 END HET BB3 45 HETNAM BB3 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6- HETNAM 2 BB3 SULFONIC ACID DIMETHYLAMIDE FORMUL BB3 C19 H17 Br2 N1 O5 S1 RESIDUE BB4 24 CONECT BR 1 C8 CONECT N1 3 C13 O14 HN1 CONECT O2 1 C13 CONECT N3 3 C4 C11 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 BR C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 N3 C6 C10 CONECT C12 4 C5 C13 H12 H12A CONECT C13 3 N1 O2 C12 CONECT O14 2 N1 HO14 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HO14 1 O14 END HET BB4 24 HETNAM BB4 2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide FORMUL BB4 C10 H9 Br1 N2 O2 RESIDUE BB6 15 CONECT N 3 CA H H1 CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 3 CA SG CD CONECT SG 2 CB HG CONECT CD 4 CB HD1C HD2C HD3C CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 N CONECT HXT 1 OXT CONECT HG 1 SG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HD3C 1 CD END HET BB6 15 HETNAM BB6 (2Z)-2-amino-3-sulfanylbut-2-enoic acid FORMUL BB6 C4 H7 N1 O2 S1 RESIDUE BB7 19 CONECT N 3 CA HN1 HN2 CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 3 CA SG CB1 CONECT SG 2 CB HG CONECT CB1 4 CB OB2 H11 H12 CONECT OB2 2 CB1 CB3 CONECT CB3 4 OB2 H31 H32 H33 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT CONECT HG 1 SG CONECT H11 1 CB1 CONECT H12 1 CB1 CONECT H31 1 CB3 CONECT H32 1 CB3 CONECT H33 1 CB3 END HET BB7 19 HETNAM BB7 (2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid FORMUL BB7 C5 H9 N1 O3 S1 RESIDUE BB8 24 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA OB CG HB CONECT OB 2 CB HC CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HA2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HXT 1 OXT CONECT HC 1 OB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 END HET BB8 24 HETSYN BB8 BETA-HYDROXY-PHENYLALANINE, THREO-BETA-HYDROXY-L-PHENYL HETSYN 2 BB8 ALANINE, (BETAS)-BETA-HYDROXY-L-PHENYLALANINE, L-THREO- HETSYN 3 BB8 3-PHENYLSERINE, L-THREO-BETA-PHENYLSERINE, 3-HYDROXY-L- HETSYN 4 BB8 PHENYLALANINE HETNAM BB8 (2S,3S)-BETA-HYDROXY-PHENYLALANINE FORMUL BB8 C9 H11 N1 O3 RESIDUE BB9 12 CONECT N 3 CA HN1 HN2 CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 3 CA SG HB CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HB 1 CB CONECT HXT 1 OXT CONECT HG 1 SG END HET BB9 12 HETNAM BB9 (2Z)-2-amino-3-sulfanylprop-2-enoic acid FORMUL BB9 C3 H5 N1 O2 S1 RESIDUE BBA 56 CONECT C8 4 C9 C1 H81 H82 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 C15 CONECT C15 3 C12 N16 N17 CONECT N16 3 C15 HG11 HG12 CONECT N17 2 C15 HG2 CONECT C18 4 C19 C5 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 C25 CONECT C25 3 C22 N26 N27 CONECT N26 3 C25 HG31 HG32 CONECT N27 2 C25 HG4 CONECT C1 4 C8 C2 C6 H1 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C H31 H32 CONECT C 4 C3 C4 H1A H2 CONECT C4 4 C C5 H41 H42 CONECT C5 4 C18 C4 C6 H5 CONECT C6 3 C1 C5 O7 CONECT O7 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HG11 1 N16 CONECT HG12 1 N16 CONECT HG2 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HG31 1 N26 CONECT HG32 1 N26 CONECT HG4 1 N27 CONECT H1 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1A 1 C CONECT H2 1 C CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 END HET BBA 56 HETSYN BBA BIS-BENZAMIDINE HETNAM BBA 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE FORMUL BBA C23 H28 N4 O1 RESIDUE BBB 51 CONECT OAC 2 CAN HAC CONECT CAN 4 OAC CAO HAN1 HAN2 CONECT CAO 4 CAN OAT HAO1 HAO2 CONECT OAT 2 CAO CAR CONECT CAR 4 OAT NBC HAR1 HAR2 CONECT NBC 3 CAR CBB CAY CONECT CBB 3 NBC OAB NAS CONECT OAB 1 CBB CONECT NAS 3 CBB CBA HAS CONECT CBA 3 NAS OAA CAZ CONECT OAA 1 CBA CONECT CAY 3 NBC CAZ OAD CONECT CAZ 3 CBA CAY CAQ CONECT CAQ 4 CAZ CAW HAQ1 HAQ2 CONECT CAW 3 CAQ CAK CAM CONECT CAK 3 CAW CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAX HAL CONECT CAM 3 CAW CAX HAM CONECT CAX 3 CAL CAM OAU CONECT OAU 2 CAX CAP CONECT CAP 4 OAU CAV HAP1 HAP2 CONECT CAV 3 CAP CAJ CAI CONECT CAJ 3 CAV CAG HAJ CONECT CAG 3 CAJ CAE HAG CONECT CAE 3 CAG CAF HAE CONECT CAF 3 CAE CAI HAF CONECT CAI 3 CAV CAF HAI CONECT OAD 2 CAY HAD CONECT HAC 1 OAC CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS 1 NAS CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAD 1 OAD END HET BBB 51 HETNAM BBB 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-H HETNAM 2 BBB YDROXYPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL BBB C21 H22 N2 O6 RESIDUE BBC 28 CONECT N 2 CA HN CONECT CA 3 N CB C CONECT CB 4 CA SG HB1 HB2 CONECT SG 3 CB C05 O12 CONECT C05 4 SG C08 H051 H052 CONECT C 4 CA O H1 H2 CONECT O 2 C HO CONECT C08 4 C05 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 N11 H101 H102 CONECT N11 3 C10 H111 H112 CONECT O12 1 SG CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT H051 1 C05 CONECT H052 1 C05 CONECT H1 1 C CONECT H2 1 C CONECT HO 1 O CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 END HET BBC 28 HETNAM BBC 3-[(4-AMINOBUTYL)SULFINYL]-2-IMINOPROPAN-1-OL FORMUL BBC C7 H16 N2 O2 S1 RESIDUE BBE 48 CONECT CAY 3 CAZ CAV HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CAX HBA CONECT CAX 3 CBA CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAY CAW CAU CONECT CAU 4 CAV NAN HAU1 HAU2 CONECT NAN 3 CAU CAO CAM CONECT CAO 3 NAN NAP CAF CONECT NAP 3 CAO HAP1 HAP2 CONECT CAM 3 NAN OAL NAD CONECT OAL 1 CAM CONECT NAD 3 CAM CAE HAD CONECT CAE 3 NAD OAA CAF CONECT OAA 1 CAE CONECT CAF 3 CAO CAE NAG CONECT NAG 3 CAF CAB SAH CONECT CAB 4 NAG HAB1 HAB2 HAB3 CONECT SAH 4 NAG OAQ OAC CAI CONECT OAQ 1 SAH CONECT OAC 1 SAH CONECT CAI 3 SAH CAJ CAR CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAT 3 CAK CAS HAT CONECT CAS 3 CAT CAR CAL CONECT CAR 3 CAI CAS HAR CONECT CAL 4 CAS HAL1 HAL2 HAL3 CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAP1 1 NAP CONECT HAP2 1 NAP CONECT HAD 1 NAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAT 1 CAT CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAL3 1 CAL END HET BBE 48 HETNAM BBE N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid HETNAM 2 BBE in-5-yl)-N,3-dimethylbenzenesulfonamide FORMUL BBE C19 H20 N4 O4 S1 RESIDUE BBF 12 CONECT F6 1 C6 CONECT C6 3 F6 C1 C5 CONECT C1 3 C6 BR1 C2 CONECT BR1 1 C1 CONECT C5 3 C6 F5 C4 CONECT F5 1 C5 CONECT C4 3 C5 F4 C3 CONECT F4 1 C4 CONECT C3 3 C4 F3 C2 CONECT F3 1 C3 CONECT C2 3 C1 C3 F2 CONECT F2 1 C2 END HET BBF 12 HETNAM BBF 1-bromo-2,3,4,5,6-pentafluorobenzene FORMUL BBF C6 Br1 F5 RESIDUE BBH 50 CONECT C1 3 C2 C6 S9 CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 HC31 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C1 C5 HC61 CONECT O7 2 C4 C8 CONECT C8 4 O7 HC81 HC82 HC83 CONECT S9 4 C1 O10 O11 N12 CONECT O10 1 S9 CONECT O11 1 S9 CONECT N12 3 S9 C13 C17 CONECT C13 4 N12 C14 C H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 N16 O18 CONECT N16 3 C15 C17 C7 CONECT C17 4 N12 N16 H171 H172 CONECT O18 1 C15 CONECT C 3 C13 NA OB CONECT NA 3 C OA HNA CONECT OA 2 NA HOA CONECT OB 1 C CONECT C7 4 N16 C11 HC71 HC72 CONECT C9 3 C10 C18 HC91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C7 C10 C12 CONECT C12 3 C11 C16 H121 CONECT C16 3 C12 C18 H161 CONECT C18 3 C9 C16 H181 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HNA 1 NA CONECT HOA 1 OA CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H161 1 C16 CONECT H181 1 C18 END HET BBH 50 HETNAM BBH 1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO- HETNAM 2 BBH PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE FORMUL BBH C19 H21 N3 O6 S1 RESIDUE BBK 30 CONECT C1 4 O1 C2 S5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 S5 C6 H5 CONECT S5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET BBK 30 HETNAM BBK 2-(acetylamino)-2-deoxy-5-thio-alpha-D-galactopyranose FORMUL BBK C8 H15 N1 O5 S1 RESIDUE BBL 29 CONECT OG2 2 CB2 HG2 CONECT CB2 3 OG2 OG1 CA CONECT OG1 1 CB2 CONECT CA 4 CB2 CBZ N HA CONECT CBZ 4 CA HBZ1 HBZ2 HBZ3 CONECT N 3 CA C HN CONECT C 3 N O OEZ CONECT O 1 C CONECT OEZ 2 C CB CONECT CB 4 OEZ CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT HG2 1 OG2 CONECT HA 1 CA CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBZ3 1 CBZ CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET BBL 29 HETSYN BBL N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE HETNAM BBL N-[(BENZYLOXY)CARBONYL]-L-ALANINE FORMUL BBL C11 H13 N1 O4 RESIDUE BBM 40 CONECT O1 1 C7 CONECT C7 3 O1 N2 C8 CONECT N2 3 C7 O4 HN2 CONECT O4 2 N2 C15 CONECT C15 4 O4 C16 H151 H152 CONECT C16 4 C15 C17 O2 H16 CONECT C17 4 C16 O3 H171 H172 CONECT O3 2 C17 HO3 CONECT O2 2 C16 HO2 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 BR C11 CONECT BR 1 C10 CONECT C11 3 C10 F1 C12 CONECT F1 1 C11 CONECT C12 3 C11 F2 C13 CONECT F2 1 C12 CONECT C13 3 C8 C12 N CONECT N 3 C13 C3 HN CONECT C3 3 N C26 C4 CONECT C26 3 C3 F3 C1 CONECT F3 1 C26 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 I C1 CONECT I 1 C6 CONECT C1 3 C26 C6 H1 CONECT HN2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 END HET BBM 40 HETNAM BBM 5-BROMO-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLU HETNAM 2 BBM ORO-4-IODOPHENYL)AMINO]BENZAMIDE FORMUL BBM C16 H13 Br1 F3 I1 N2 O4 RESIDUE BBP 36 CONECT CL1 1 C4 CONECT C4 3 CL1 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C7 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S1 C7 CONECT S1 2 C6 C1 CONECT C7 3 C2 C6 N1 CONECT N1 2 C7 C1 CONECT C1 3 S1 N1 N2 CONECT N2 3 C1 C8 N3 CONECT C8 4 N2 O1 C9 H8 CONECT O1 2 C8 HO1 CONECT N3 2 N2 C10 CONECT C10 3 N3 C9 C11 CONECT C9 4 C8 C10 H9 H9A CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 H312 H212 H112 CONECT C13 4 C11 H313 H213 H113 CONECT C14 4 C11 H314 H214 H114 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H312 1 C12 CONECT H212 1 C12 CONECT H112 1 C12 CONECT H313 1 C13 CONECT H213 1 C13 CONECT H113 1 C13 CONECT H314 1 C14 CONECT H214 1 C14 CONECT H114 1 C14 CONECT H8 1 C8 END HET BBP 36 HETNAM BBP (5R)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4, HETNAM 2 BBP 5-dihydro-1H-pyrazol-5-ol FORMUL BBP C14 H16 Cl1 N3 O1 S1 RESIDUE BBQ 90 CONECT O9 2 C32 H9 CONECT C32 4 O9 C30 C31 H32 CONECT C30 4 C32 O6 H301 H302 CONECT O6 2 C30 B CONECT C31 4 C32 O8 H311 H312 CONECT O8 2 C31 B CONECT B 4 O6 O8 O5 C18 CONECT O5 2 B C20 CONECT C20 4 O5 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 B C19 N3 H18 CONECT N3 3 C18 C17 H3 CONECT C17 3 N3 O4 C16 CONECT O4 1 C17 CONECT C16 4 C17 N2 C15 H16 CONECT N2 3 C16 C12 C13 CONECT C12 3 N2 C5 O3 CONECT C5 4 C12 N1 C2 H5 CONECT N1 3 C5 C6 H1 CONECT C6 3 N1 O2 O1 CONECT O2 2 C6 C7 CONECT C7 4 O2 C8 C11 H7 CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C7 C10 H111 H112 CONECT O1 1 C6 CONECT C2 4 C5 C1 C3 C4 CONECT C1 4 C2 H11C H12C H13C CONECT C3 4 C2 H31C H32C H33C CONECT C4 4 C2 H41C H42C H43C CONECT O3 1 C12 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 O7 H14 CONECT C13 4 N2 C14 H131 H132 CONECT O7 2 C14 C21 CONECT C21 3 O7 N4 C29 CONECT N4 2 C21 C22 CONECT C22 3 N4 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C29 C25 CONECT C29 3 C21 C24 C28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C29 C27 H28 CONECT H9 1 O9 CONECT H32 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H3 1 N3 CONECT H16 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H7 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H27 1 C27 END HET BBQ 90 HETNAM BBQ CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,1 HETNAM 2 BBQ 0-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4- HETNAM 3 BBQ ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO HETNAM 4 BBQ -BUTAN-2-YL]CARBAMATE FORMUL BBQ C32 H44 B1 N4 O9 RESIDUE BBR 16 CONECT P 4 O1P O2P O3P O1 CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O1 2 P C1 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 4 C2 BR H3C1 H3C2 CONECT BR 1 C3 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET BBR 16 HETNAM BBR (3-bromo-2-oxo-propoxy)phosphonic acid FORMUL BBR C3 H6 Br1 O5 P1 RESIDUE BBS 28 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 C4 CG CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT CD2 3 CE2 CG HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 S CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CG 3 C2 CD2 CD1 CONECT S 4 CZ O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HO3 1 O3 END HET BBS 28 HETNAM BBS 4-TERT-BUTYLBENZENESULFONIC ACID FORMUL BBS C10 H14 O3 S1 RESIDUE BBT 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 2 C2 HO2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 NP1 CG CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT NP1 3 C5 CP2 CP6 CONECT CP2 4 NP1 CP3 HP21 HP22 CONECT CP3 4 CP2 CP4 HP31 HP32 CONECT CP4 4 CP3 CP5 CP7 HP4 CONECT CP5 4 CP4 CP6 HP51 HP52 CONECT CP6 4 NP1 CP5 HP61 HP62 CONECT CP7 4 CP4 CP8 HP71 HP72 CONECT CP8 4 CP7 OP9 HP81 HP82 CONECT OP9 2 CP8 HO9 CONECT CG 3 C5 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HO2 1 O2 CONECT H3 1 N3 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP4 1 CP4 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HO9 1 OP9 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET BBT 45 HETNAM BBT 2-HYDROXY-5-[4-(2-HYDROXY-ETHYL)-PIPERIDIN-1-YL]-5-PHEN HETNAM 2 BBT YL-1H-PYRIMIDINE-4,6-DIONE FORMUL BBT C17 H21 N3 O4 RESIDUE BBU 14 CONECT BR1 1 C1 CONECT C1 4 BR1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET BBU 14 HETNAM BBU 1-BROMOBUTANE FORMUL BBU C4 H9 Br1 RESIDUE BBV 43 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7' CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT C1' 3 C2' C3' C7' CONECT C2' 3 C1' C4' H2' CONECT C3' 3 C1' C5' H3' CONECT C4' 3 C2' C6' H4' CONECT C5' 3 C3' C6' H5' CONECT C6' 3 C4' C5' H6' CONECT C7' 4 O1 C1' H7' H7'A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' END HET BBV 43 HETNAM BBV benzyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside FORMUL BBV C15 H21 N1 O6 RESIDUE BBX 8 CONECT BR1 1 C1 CONECT C1 4 BR1 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET BBX 8 HETNAM BBX 1-BROMOETHANE FORMUL BBX C2 H5 Br1 RESIDUE BBY 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR15 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 4 O7 O9 H8 H8A CONECT O9 2 C5 C8 CONECT C10 3 C2 N11 C14 CONECT N11 3 C10 N12 C16 CONECT N12 2 N11 C13 CONECT C13 3 N12 C14 N17 CONECT C14 3 C10 C13 H14 CONECT BR15 1 C4 CONECT C16 4 N11 H16 H16A H16B CONECT N17 3 C13 HN17 HN1A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN17 1 N17 CONECT HN1A 1 N17 END HET BBY 27 HETNAM BBY 5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-3- HETNAM 2 BBY amine FORMUL BBY C11 H10 Br1 N3 O2 RESIDUE BBZ 63 CONECT C 3 C2 C4 N CONECT C1 3 C3 C5 C6 CONECT C2 3 C C3 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 C C5 H4 CONECT C5 3 C1 C4 H5 CONECT N 3 C CN1 CN2 CONECT C6 3 C1 N1 N2 CONECT C7 3 C8 C12 N1 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT N1 2 C6 C7 CONECT N2 3 C6 C8 HN2 CONECT C13 3 C11 N3 N4 CONECT C14 3 C15 N3 C19 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N5 CONECT N3 2 C13 C14 CONECT N4 3 C13 C15 HN4 CONECT C19 3 C14 C18 H19 CONECT N5 3 C18 C20 C23 CONECT N6 3 C21 C22 C24 CONECT C20 4 N5 C21 H201 H202 CONECT C21 4 N6 C20 H211 H212 CONECT C22 4 N6 C23 H221 H222 CONECT C23 4 N5 C22 H231 H232 CONECT C24 4 N6 H241 H242 H243 CONECT CN1 4 N HN11 HN12 HN13 CONECT CN2 4 N HN21 HN22 HN23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN11 1 CN1 CONECT HN12 1 CN1 CONECT HN13 1 CN1 CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 END HET BBZ 63 HETNAM BBZ 2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2 HETNAM 2 BBZ ,5'-BI-BENZIMIDAZOLE FORMUL BBZ C27 H29 N7 RESIDUE BC 43 CONECT C1 3 C2 CEC H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C4B CEC CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 C8B CONECT C8B 3 C8A C9 CEB CONECT C9 3 C8B C10 H9 CONECT C10 3 C9 CAA H10 CONECT CAA 3 C10 C11 CEA CONECT C11 4 CAA O11 C12 H11 CONECT O11 2 C11 HO11 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 HO13 CONECT C14 4 C13 CEA H141 H142 CONECT CEA 3 CAA C14 CEB CONECT CEB 3 C8B CEA CEC CONECT CEC 3 C1 C4A CEB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H141 1 C14 CONECT H142 1 C14 END HET BC 43 HETNAM BC BENZO[G]CHRYSENE FORMUL BC C22 H18 O3 RESIDUE BC1 42 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 N1 H4 H5 CONECT N1 3 C3 C4 H6 CONECT C4 3 N1 O3 C5 CONECT O3 1 C4 CONECT C5 4 C4 C6 C7 C14 CONECT C6 2 C5 N2 CONECT N2 1 C6 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C12 H10 CONECT C12 3 C7 C11 N3 CONECT N3 3 C12 C13 C19 CONECT C13 3 N3 C14 C18 CONECT C14 3 C5 C13 C15 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 H12 CONECT C17 3 C16 C18 H13 CONECT C18 3 C13 C17 H14 CONECT C19 4 N3 H15 H16 H17 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 N1 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C19 END HET BC1 42 HETNAM BC1 3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONY HETNAM 2 BC1 L]AMINO}PROPANOIC ACID FORMUL BC1 C19 H17 N3 O3 RESIDUE BC2 82 CONECT O23 1 C2 CONECT C2 3 O23 C3 C1 CONECT C3 3 C2 C4 N22 CONECT C4 3 C3 C5 H4C1 CONECT C5 3 C4 O24 C6 CONECT O24 1 C5 CONECT C6 3 C5 C1 H6C1 CONECT N22 3 C3 C21 H22 CONECT C21 3 N22 O37 C20 CONECT O37 1 C21 CONECT C20 3 C21 C36 C19 CONECT C36 4 C20 H361 H362 H363 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 4 C17 C35 C15 H16 CONECT C35 4 C16 H351 H352 H353 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 O38 C8 H7 CONECT O38 2 C7 C39 CONECT C39 4 O38 H391 H392 H393 CONECT C8 4 C7 C25 C9 H8 CONECT C25 4 C8 H251 H252 H253 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 O26 C11 H10 CONECT O26 2 C10 C27 CONECT C27 4 O26 H271 H272 H273 CONECT C11 4 C10 O28 C12 H11 CONECT O28 2 C11 C40 CONECT C40 4 O28 H401 H402 H403 CONECT C12 4 C11 C29 C13 H12 CONECT C29 4 C12 H291 H292 H293 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C30 C15 CONECT C30 4 C14 H301 H302 H303 CONECT C15 4 C16 C14 O31 H15 CONECT O31 2 C15 C32 CONECT C32 3 O31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 H341 H342 CONECT H4C1 1 C4 CONECT H22 1 N22 CONECT H6C1 1 C6 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H15 1 C15 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H12 1 C12 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H13 1 C13 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H18 1 C18 CONECT H19 1 C19 END HET BC2 82 HETNAM BC2 MACBECIN FORMUL BC2 C30 H42 N2 O8 RESIDUE BC3 29 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 N03 N18 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 C15 CONECT C05 3 C04 C06 C13 CONECT C06 4 C05 C07 H06 H06A CONECT C07 3 C06 C08 C12 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 N11 H10 CONECT N11 2 C10 C12 CONECT C12 3 C07 N11 H12 CONECT C13 3 C05 N14 H13 CONECT N14 3 C13 C15 HN14 CONECT C15 3 C04 N14 C16 CONECT C16 3 C15 O17 N18 CONECT O17 1 C16 CONECT N18 3 C02 C16 HN18 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN14 1 N14 CONECT HN18 1 N18 END HET BC3 29 HETSYN BC3 peldesine,BCX-34 HETNAM BC3 2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4H-pyrrolo[3 HETNAM 2 BC3 ,2-d]pyrimidin-4-one FORMUL BC3 C12 H11 N5 O1 RESIDUE BC4 31 CONECT CAA 2 CAC H1 CONECT CAC 2 CAA CAD CONECT CAD 4 CAC CAE H2 H3 CONECT CAE 4 CAD CAF H4 H5 CONECT CAF 4 CAE CAG H6 H7 CONECT CAG 4 CAF CAM H8 H9 CONECT CAM 4 CAG SAK CAO H10 CONECT SAK 2 CAM CAH CONECT CAH 4 SAK CAN H11 H12 CONECT CAN 4 CAH CAO NAI H13 CONECT CAO 4 CAM CAN NAJ H14 CONECT NAJ 3 CAO CAL H15 CONECT CAL 3 NAJ OAB NAI CONECT OAB 1 CAL CONECT NAI 3 CAN CAL H16 CONECT H1 1 CAA CONECT H2 1 CAD CONECT H3 1 CAD CONECT H4 1 CAE CONECT H5 1 CAE CONECT H6 1 CAF CONECT H7 1 CAF CONECT H8 1 CAG CONECT H9 1 CAG CONECT H10 1 CAM CONECT H11 1 CAH CONECT H12 1 CAH CONECT H13 1 CAN CONECT H14 1 CAO CONECT H15 1 NAJ CONECT H16 1 NAI END HET BC4 31 HETSYN BC4 biotin acetylene HETNAM BC4 (3aS,4S,6aR)-4-(hex-5-yn-1-yl)tetrahydro-1H-thieno[3,4- HETNAM 2 BC4 d]imidazol-2(3H)-one FORMUL BC4 C11 H16 N2 O1 S1 RESIDUE BC6 78 CONECT O37 1 C21 CONECT C21 3 O37 C20 N22 CONECT C20 3 C21 C36 C19 CONECT C36 4 C20 H361 H362 H363 CONECT C19 3 C20 C18 H19 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C35 C15 H16 CONECT C35 4 C16 H351 H352 H353 CONECT N22 3 C21 C3 H22 CONECT C3 3 N22 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O36 C6 CONECT O36 2 C5 H36 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C7 CONECT C2 3 C3 C1 H2 CONECT C7 4 C1 C8 H7C1 H7C2 CONECT C8 4 C7 C25 C9 H8 CONECT C25 4 C8 H251 H252 H253 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 O26 C11 H10 CONECT O26 2 C10 C27 CONECT C27 4 O26 H271 H272 H273 CONECT C11 4 C10 O28 C12 H11 CONECT O28 2 C11 H28 CONECT C12 4 C11 C29 C13 H12 CONECT C29 4 C12 H291 H292 H293 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C30 C15 CONECT C30 4 C14 H301 H302 H303 CONECT C15 4 C16 C14 O31 H15 CONECT O31 2 C15 C32 CONECT C32 3 O31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 H341 H342 CONECT H22 1 N22 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H19 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 C16 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H15 1 C15 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H36 1 O36 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 O28 CONECT H12 1 C12 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H13 1 C13 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H341 1 N34 CONECT H342 1 N34 END HET BC6 78 HETNAM BC6 (4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-metho HETNAM 2 BC6 xy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]d HETNAM 3 BC6 ocosa-1(22),4,10,18,20-pentaen-9-yl carbamate FORMUL BC6 C28 H42 N2 O6 RESIDUE BCA 97 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1D CONECT C1D 4 N9A C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2A CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT O7A 1 P3D CONECT O8A 2 P3D HOA8 CONECT O9A 2 P3D HOA9 CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5D 4 C4D O5D H51A H52A CONECT O5D 2 C5D P1A CONECT P1A 4 O5D O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1B CONECT C1B 3 S1P O1B C2B CONECT O1B 1 C1B CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B O2B C6B CONECT O2B 2 C5B HO2B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C2B C6B H7B CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2A 1 O2D CONECT H3D 1 C3D CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4D 1 C4D CONECT H51A 1 C5D CONECT H52A 1 C5D CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO2B 1 O2B CONECT H6B 1 C6B CONECT H7B 1 C7B END HET BCA 97 HETNAM BCA 4-HYDROXYBENZOYL COENZYME A FORMUL BCA C28 H40 N7 O18 P3 S1 RESIDUE BCB 138 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B OBB CBB CONECT OBB 1 CAB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 4 C1C C3C CMC H2C CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC1 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT H2C 1 C2C CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BCB 138 HETNAM BCB BACTERIOCHLOROPHYLL B FORMUL BCB C55 H72 Mg1 N4 O6 2+ RESIDUE BCC 41 CONECT C1 3 O1 C2 O3 CONECT O1 1 C1 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 N2 C10 CONECT C9 3 C8 O2 N1 CONECT O2 1 C9 CONECT N1 3 C2 C5 C9 CONECT N2 3 C8 HN21 HN22 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O3 2 C1 H20 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 O3 END HET BCC 41 HETNAM BCC (3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizine-3 HETNAM 2 BCC -carboxylic acid FORMUL BCC C16 H20 N2 O3 RESIDUE BCD 147 CONECT C11 4 C21 O51 O47 H11 CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 C12 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 O41 C22 O52 H12 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HO32 CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C42 C13 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C12 C52 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO62 CONECT C13 4 O42 C23 O53 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 C14 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT C14 4 O43 C24 O54 H14 CONECT C24 4 C14 O24 C34 H24 CONECT O24 2 C24 HO24 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 C15 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 O64 H641 H642 CONECT O64 2 C64 HO64 CONECT C15 4 O44 C25 O55 H15 CONECT C25 4 C15 O25 C35 H25 CONECT O25 2 C25 HO25 CONECT C35 4 C25 O35 C45 H35 CONECT O35 2 C35 HO35 CONECT C45 4 C35 O45 C55 H45 CONECT O45 2 C45 C16 CONECT C55 4 C45 O55 C65 H55 CONECT O55 2 C15 C55 CONECT C65 4 C55 O65 H651 H652 CONECT O65 2 C65 HO65 CONECT C16 4 O45 C26 O56 H16 CONECT C26 4 C16 O26 C36 H26 CONECT O26 2 C26 HO26 CONECT C36 4 C26 O36 C46 H36 CONECT O36 2 C36 HO36 CONECT C46 4 C36 O46 C56 H46 CONECT O46 2 C46 C17 CONECT C56 4 C46 O56 C66 H56 CONECT O56 2 C16 C56 CONECT C66 4 C56 O66 H661 H662 CONECT O66 2 C66 HO66 CONECT C17 4 O46 C27 O57 H17 CONECT C27 4 C17 O27 C37 H27 CONECT O27 2 C27 HO27 CONECT C37 4 C27 O37 C47 H37 CONECT O37 2 C37 HO37 CONECT C47 4 C37 O47 C57 H47 CONECT O47 2 C11 C47 CONECT C57 4 C47 O57 C67 H57 CONECT O57 2 C17 C57 CONECT C67 4 C57 O67 H671 H672 CONECT O67 2 C67 HO67 CONECT H11 1 C11 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 CONECT H14 1 C14 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HO64 1 O64 CONECT H15 1 C15 CONECT H25 1 C25 CONECT HO25 1 O25 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H45 1 C45 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT HO65 1 O65 CONECT H16 1 C16 CONECT H26 1 C26 CONECT HO26 1 O26 CONECT H36 1 C36 CONECT HO36 1 O36 CONECT H46 1 C46 CONECT H56 1 C56 CONECT H661 1 C66 CONECT H662 1 C66 CONECT HO66 1 O66 CONECT H17 1 C17 CONECT H27 1 C27 CONECT HO27 1 O27 CONECT H37 1 C37 CONECT HO37 1 O37 CONECT H47 1 C47 CONECT H57 1 C57 CONECT H671 1 C67 CONECT H672 1 C67 CONECT HO67 1 O67 END HET BCD 147 HETSYN BCD CYCLO-HEPTA-AMYLOSE HETNAM BCD BETA-CYCLODEXTRIN FORMUL BCD C42 H70 O35 RESIDUE BCE 35 CONECT CAI 3 CAG CAT HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAJ HAH CONECT CAJ 3 CAH CAT HAJ CONECT CAT 3 CAI CAJ CAU CONECT CAU 3 CAT CAN CAM CONECT CAN 3 CAU CAL HAN CONECT CAL 3 CAN CAS HAL CONECT CAM 3 CAU CAK HAM CONECT CAK 3 CAM CAS HAK CONECT CAS 3 CAL CAK NAO CONECT NAO 3 CAS CAQ HNAO CONECT CAQ 3 NAO OAC CAR CONECT OAC 1 CAQ CONECT CAR 3 CAQ CAE CAP CONECT CAE 2 CAR NAB CONECT NAB 1 CAE CONECT CAP 3 CAR CAA OAD CONECT CAA 4 CAP HAA HAAA HAAB CONECT OAD 2 CAP HOAD CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HNAO 1 NAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAD 1 OAD END HET BCE 35 HETNAM BCE (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide FORMUL BCE C17 H14 N2 O2 RESIDUE BCF 12 CONECT F6 1 C6 CONECT C6 3 F6 C1 C5 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C5 3 C6 F5 C4 CONECT F5 1 C5 CONECT C4 3 C5 F4 C3 CONECT F4 1 C4 CONECT C3 3 C4 F3 C2 CONECT F3 1 C3 CONECT C2 3 C1 C3 F2 CONECT F2 1 C2 END HET BCF 12 HETNAM BCF 1-chloro-2,3,4,5,6-pentafluorobenzene FORMUL BCF C6 Cl1 F5 RESIDUE BCG 40 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 C15 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT C8 3 C9 O1 O2 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C2 O3 O4 CONECT C16 4 N1 H161 H162 H163 CONECT N1 3 C1 C5 C16 CONECT O1 2 C3 C8 CONECT O2 1 C8 CONECT O3 2 C15 HO3 CONECT O4 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HO3 1 O3 END HET BCG 40 HETSYN BCG BENZOYLECGONINE HETNAM BCG 3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CAR HETNAM 2 BCG BOXYLIC ACID FORMUL BCG C16 H19 N1 O4 RESIDUE BCH 32 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 3 C19 O12 S17 CONECT O12 1 C18 CONECT S17 2 C18 C16 CONECT C16 4 S17 C15 H161 H162 CONECT C15 4 C16 N14 H151 H152 CONECT N14 4 C15 C13 C22 C11 CONECT C13 4 N14 H131 H132 H133 CONECT C22 4 N14 H221 H222 H223 CONECT C11 4 N14 H111 H112 H113 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET BCH 32 HETSYN BCH BUTYRYLTHIOCHOLINE HETNAM BCH 2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM FORMUL BCH C9 H20 N1 O1 S1 1+ RESIDUE BCK 26 CONECT O13 2 C12 H1 CONECT C12 4 O13 C3 H2 H3 CONECT C3 3 C12 C4 C2 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 N1 CONECT N1 3 N5 C14 C2 CONECT C14 4 N1 H5 H6 H7 CONECT C2 3 C3 N1 C6 CONECT C6 3 C2 C11 C7 CONECT C11 3 C6 C10 H8 CONECT C10 3 C11 C9 H9 CONECT C9 3 C10 C8 H10 CONECT C8 3 C9 C7 H11 CONECT C7 3 C6 C8 H12 CONECT H1 1 O13 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C4 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C11 CONECT H9 1 C10 CONECT H10 1 C9 CONECT H11 1 C8 CONECT H12 1 C7 END HET BCK 26 HETNAM BCK (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol FORMUL BCK C11 H12 N2 O1 RESIDUE BCL 140 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B OBB CBB CONECT OBB 1 CAB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 4 C1C C3C CMC H2C CONECT C3C 4 C2C C4C CAC H3C CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BCL 140 HETNAM BCL BACTERIOCHLOROPHYLL A FORMUL BCL C55 H74 Mg1 N4 O6 RESIDUE BCM 39 CONECT C5A 3 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 4 C5 O6 N10 C7 CONECT O6 2 C6 HO6 CONECT N10 3 C6 C9 H10 CONECT C9 3 N10 O9 C1 CONECT O9 1 C9 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O2 H31 H32 CONECT O2 2 C3 C1 CONECT C1 4 C9 O2 N8 C1A CONECT N8 3 C1 C7 HN8 CONECT C7 3 C6 N8 O7 CONECT O7 1 C7 CONECT C1A 4 C1 O1A C2A H1A CONECT O1A 2 C1A H1O CONECT C2A 4 C1A C2B O2A C3A CONECT C2B 4 C2A HB1 HB2 HB3 CONECT O2A 2 C2A H2O CONECT C3A 4 C2A O3A HA1 HA2 CONECT O3A 2 C3A H3O CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO6 1 O6 CONECT H10 1 N10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN8 1 N8 CONECT H1A 1 C1A CONECT H1O 1 O1A CONECT HB1 1 C2B CONECT HB2 1 C2B CONECT HB3 1 C2B CONECT H2O 1 O2A CONECT HA1 1 C3A CONECT HA2 1 C3A CONECT H3O 1 O3A END HET BCM 39 HETNAM BCM BICYCLOMYCIN FORMUL BCM C12 H18 N2 O7 RESIDUE BCN 24 CONECT N1 3 C1 C3 C5 CONECT C1 4 N1 C2 H11 H12 CONECT C2 3 C1 O21 O22 CONECT O21 1 C2 CONECT O22 2 C2 HO2 CONECT C3 4 N1 C4 H31 H32 CONECT C4 4 C3 O4 H41 H42 CONECT O4 2 C4 HO4 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O22 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET BCN 24 HETNAM BCN BICINE FORMUL BCN C6 H13 N1 O4 RESIDUE BCO 91 CONECT O9 1 P1 CONECT P1 4 O9 O5 O6 O2 CONECT O5 2 P1 H1 CONECT O6 2 P1 H2 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 C3 H3 CONECT C2 4 C1 O3 C4 H4 CONECT O3 2 C2 H5 CONECT C4 4 C2 N1 O1 H6 CONECT N1 3 C4 C7 C6 CONECT C7 3 N1 N2 H7 CONECT N2 2 C7 C8 CONECT C8 3 N2 C6 C12 CONECT C6 3 N1 C8 N3 CONECT N3 2 C6 C15 CONECT C15 3 N3 N4 H8 CONECT N4 2 C15 C12 CONECT C12 3 C8 N4 N5 CONECT N5 3 C12 H9 H10 CONECT O1 2 C4 C3 CONECT C3 4 C1 O1 C5 H11 CONECT C5 4 C3 O4 H12 H13 CONECT O4 2 C5 P2 CONECT P2 4 O4 O12 O10 O7 CONECT O12 2 P2 H14 CONECT O10 1 P2 CONECT O7 2 P2 P3 CONECT P3 4 O7 O14 O13 O8 CONECT O14 2 P3 H15 CONECT O13 1 P3 CONECT O8 2 P3 C11 CONECT C11 4 O8 C9 H16 H17 CONECT C9 4 C11 C13 C14 C10 CONECT C13 4 C9 H18 H19 H20 CONECT C14 4 C9 H21 H22 H23 CONECT C10 4 C9 O11 C16 H24 CONECT O11 2 C10 H25 CONECT C16 3 C10 O15 N6 CONECT O15 1 C16 CONECT N6 3 C16 C17 H26 CONECT C17 3 N6 C18 H27 CONECT C18 3 C17 C19 H28 CONECT C19 3 C18 O16 N7 CONECT O16 1 C19 CONECT N7 3 C19 C20 H29 CONECT C20 4 N7 C21 H30 H31 CONECT C21 4 C20 S1 H32 H33 CONECT S1 2 C21 C22 CONECT C22 3 S1 O17 C23 CONECT O17 1 C22 CONECT C23 3 C22 C24 H34 CONECT C24 3 C23 C25 H35 CONECT C25 4 C24 H36 H37 H38 CONECT H1 1 O5 CONECT H2 1 O6 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 O3 CONECT H6 1 C4 CONECT H7 1 C7 CONECT H8 1 C15 CONECT H9 1 N5 CONECT H10 1 N5 CONECT H11 1 C3 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 O12 CONECT H15 1 O14 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 C14 CONECT H24 1 C10 CONECT H25 1 O11 CONECT H26 1 N6 CONECT H27 1 C17 CONECT H28 1 C18 CONECT H29 1 N7 CONECT H30 1 C20 CONECT H31 1 C20 CONECT H32 1 C21 CONECT H33 1 C21 CONECT H34 1 C23 CONECT H35 1 C24 CONECT H36 1 C25 CONECT H37 1 C25 CONECT H38 1 C25 END HET BCO 91 HETSYN BCO 5'-O-[(S)-{[(S)-{[(3R)-4-{[(1E)-3-({2-[(2E)-but-2-enoyl HETSYN 2 BCO sulfanyl]ethyl}amino)-3-oxoprop-1-en-1-yl]amino}-3-hydr HETSYN 3 BCO oxy-2,2-dimethyl-4-oxobutyl]oxy}(hydroxy)phosphoryl]oxy HETSYN 4 BCO }(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate HETSYN 5 BCO ) HETNAM BCO Butyryl Coenzyme A FORMUL BCO C25 H38 N7 O17 P3 S1 RESIDUE BCP 13 CONECT CL 1 C6 CONECT C6 3 CL N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 BR N3 CONECT BR 1 C2 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C2 C4 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT H7 1 N7 CONECT H8 1 C8 END HET BCP 13 HETNAM BCP 2-BROMO-6-CHLORO-PURINE FORMUL BCP C5 H2 Br1 Cl1 N4 RESIDUE BCQ 87 CONECT N3 3 C2 C4 C1 CONECT O6 2 C3 C5 CONECT C2 4 N3 C3 H21 H22 CONECT C3 4 O6 C2 H31 H32 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 O6 C4 H51 H52 CONECT C1 3 N3 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA HN CONECT CA 4 N C C03 HA CONECT O 1 C CONECT C 3 CA O N2 CONECT C03 4 CA S04 H031 H032 CONECT C09 4 S04 C12 H091 H092 CONECT S04 4 C03 C09 O05 O06 CONECT C12 3 C09 C16 C13 CONECT C16 4 C12 C18 O15 H16 CONECT C13 3 C12 C17 N14 CONECT C18 4 C16 H181 H182 H183 CONECT C17 4 C13 H171 H172 H173 CONECT N14 3 C13 O15 HN14 CONECT O15 2 C16 N14 CONECT O05 1 S04 CONECT O06 1 S04 CONECT N2 3 C CA2 HN2 CONECT CA2 4 N2 CB2 CT HA2 CONECT CB2 4 CA2 CB8 HB21 HB22 CONECT CG2 3 CD1 CD2 CB8 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CB8 4 CB2 CG2 HB81 HB82 CONECT C7A 4 CT S1 H7A1 H7A2 CONECT CT 4 CA2 C7A HT1 HT2 CONECT C4A 3 C3A C5A S1 CONECT C1A 3 C2A C6A H1A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C4A C2A H3A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT S1 4 C7A C4A O1A O2 CONECT O1A 1 S1 CONECT O2 1 S1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN 1 N CONECT HA 1 CA CONECT H031 1 C03 CONECT H032 1 C03 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN14 1 N14 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HB81 1 CB8 CONECT HB82 1 CB8 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT HT1 1 CT CONECT HT2 1 CT CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT H6A 1 C6A END HET BCQ 87 HETNAM BCQ N-[(1R)-1-[({[(5S)-3,5-DIMETHYL-2,5-DIHYDROISOXAZOL-4-Y HETNAM 2 BCQ L]METHYL}SULFONYL)METHYL]-2-OXO-2-({(1S)-3-PHENYL-1-[2- HETNAM 3 BCQ (PHENYLSULFONYL)ETHYL]PROPYL}AMINO)ETHYL]MORPHOLINE-4-C HETNAM 4 BCQ ARBOXAMIDE FORMUL BCQ C31 H42 N4 O8 S2 RESIDUE BCR 96 CONECT C1 4 C2 C6 C31 C32 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 C6 C33 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 C34 CONECT C10 3 C9 C11 H10C CONECT C11 3 C10 C12 H11C CONECT C33 4 C5 H331 H332 H333 CONECT C31 4 C1 H311 H312 H313 CONECT C32 4 C1 H321 H322 H323 CONECT C34 4 C9 H341 H342 H343 CONECT C12 3 C11 C13 H12C CONECT C13 3 C12 C14 C35 CONECT C14 3 C13 C15 H14C CONECT C15 3 C14 C16 H15C CONECT C16 3 C15 C17 H16C CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 C36 CONECT C19 3 C18 C20 H19C CONECT C20 3 C19 C21 H20C CONECT C21 3 C20 C22 H21C CONECT C22 3 C21 C23 C37 CONECT C23 3 C22 C24 H23C CONECT C24 3 C23 C25 H24C CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 C38 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C25 C29 C39 C40 CONECT C35 4 C13 H351 H352 H353 CONECT C36 4 C18 H361 H362 H363 CONECT C37 4 C22 H371 H372 H373 CONECT C38 4 C26 H381 H382 H383 CONECT C39 4 C30 H391 H392 H393 CONECT C40 4 C30 H401 H402 H403 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H10C 1 C10 CONECT H11C 1 C11 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H12C 1 C12 CONECT H14C 1 C14 CONECT H15C 1 C15 CONECT H16C 1 C16 CONECT H17C 1 C17 CONECT H19C 1 C19 CONECT H20C 1 C20 CONECT H21C 1 C21 CONECT H23C 1 C23 CONECT H24C 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET BCR 96 HETNAM BCR BETA-CAROTENE FORMUL BCR C40 H56 RESIDUE BCS 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 3 CD CZ1 CZ2 CONECT CZ1 3 CE CT1 HZ1 CONECT CZ2 3 CE CT2 HZ2 CONECT CT1 3 CZ1 CH HT1 CONECT CT2 3 CZ2 CH HT2 CONECT CH 3 CT1 CT2 HH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HT1 1 CT1 CONECT HT2 1 CT2 CONECT HH 1 CH CONECT HXT 1 OXT END HET BCS 27 HETNAM BCS BENZYLCYSTEINE FORMUL BCS C10 H13 N1 O2 S1 RESIDUE BCT 5 CONECT C 3 O1 O2 O3 CONECT O1 1 C CONECT O2 1 C CONECT O3 2 C HO3 CONECT HO3 1 O3 END HET BCT 5 HETNAM BCT BICARBONATE ION FORMUL BCT C1 H1 O3 1- RESIDUE BCU 24 CONECT O12 2 C11 H1 CONECT C11 4 O12 C2 H2 H3 CONECT C2 4 C11 C3 C1 H4 CONECT C3 4 C2 O4 H5 H6 CONECT O4 2 C3 C5 CONECT C5 3 O4 C10 C6 CONECT C10 3 C5 C9 H7 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H9 CONECT C7 3 C8 C6 H10 CONECT C6 3 C5 C7 C1 CONECT C1 4 C2 C6 H11 H12 CONECT H1 1 O12 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C10 CONECT H8 1 C9 CONECT H9 1 C8 CONECT H10 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 END HET BCU 24 HETSYN BCU (3R)-3,4-dihydro-2H-1-benzopyran-3-ylmethanol HETNAM BCU (3R)-3,4-dihydro-2H-chromen-3-ylmethanol FORMUL BCU C10 H12 O2 RESIDUE BCV 47 CONECT N14 3 C2 H141 H142 CONECT C2 4 N14 C1 C3 H2 CONECT C1 3 C2 O19 O20 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 O15 N11 CONECT O15 1 C10 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C16 C13 H12 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 H17 CONECT C13 3 C12 O18 N29 CONECT O18 1 C13 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT C32 4 C30 C37 C33 H32 CONECT C37 4 C32 C33 H371 H372 CONECT C33 4 C32 C37 H331 H332 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H2 1 C2 CONECT H20 1 O20 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 S17 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H43 1 O43 CONECT H32 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 END HET BCV 47 HETNAM BCV D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-CYCLOPROPYLGLYCINE FORMUL BCV C14 H23 N3 O6 S1 RESIDUE BCW 91 CONECT C13 4 C12 C14 O19 H13 CONECT C20 4 C14 O21 H20 H20A CONECT C26 4 C23 C25 N30 H26 CONECT C28 4 O24 C27 C45 H28 CONECT C01 4 C02 O06 C07 H01 CONECT C02 4 C01 C03 O17 H02 CONECT C03 4 C02 C04 O08 H03 CONECT C04 4 C03 C05 O09 H04 CONECT C05 4 C04 O06 O10 H05 CONECT O06 2 C01 C05 CONECT C07 4 C01 H07 H07A H07B CONECT O08 2 C03 HO08 CONECT O09 2 C04 HO09 CONECT O10 2 C05 C11 CONECT C11 4 O10 C12 C16 H11 CONECT C12 4 C13 C11 O18 H12 CONECT C14 4 C13 C20 O15 H14 CONECT O15 2 C14 C16 CONECT C16 4 C11 O15 O22 H16 CONECT O17 2 C02 HO17 CONECT O18 2 C12 HO18 CONECT O19 2 C13 HO19 CONECT O21 2 C20 HO21 CONECT O22 2 C16 C23 CONECT C23 4 C26 O22 C27 H23 CONECT O24 2 C28 C25 CONECT C25 4 C26 O24 O29 H25 CONECT C27 4 C28 C23 O34 H27 CONECT O29 2 C25 H451 CONECT N30 3 C26 C31 HN30 CONECT C31 3 N30 C32 O33 CONECT C32 4 C31 H32 H32A H32B CONECT O33 1 C31 CONECT O34 2 C27 C35 CONECT C35 4 O34 O36 C40 H35 CONECT O36 2 C35 C37 CONECT C37 4 O36 C38 C44 H37 CONECT C38 4 C37 C39 O43 H38 CONECT C39 4 C38 C40 O42 H39 CONECT C40 4 C35 C39 O41 H40 CONECT O41 2 C40 HO41 CONECT O42 2 C39 HO42 CONECT O43 2 C38 HO43 CONECT C44 4 C37 H44 H44A H44B CONECT C45 4 C28 O46 H45 H45A CONECT O46 2 C45 HO46 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT HO08 1 O08 CONECT HO09 1 O09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT HO18 1 O18 CONECT HO19 1 O19 CONECT HO21 1 O21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT HN30 1 N30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT HO41 1 O41 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT HO46 1 O46 CONECT H451 1 O29 END HET BCW 91 HETNAM BCW 6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha- HETNAM 2 BCW L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3 HETNAM 3 BCW )]-2-(acetylamino)-2-deoxy-alpha-D-glucopyranose FORMUL BCW C26 H45 N1 O19 RESIDUE BCX 17 CONECT C 3 CC O OXT CONECT N 3 CA H2 H CONECT CA 4 N CB CC HA CONECT CB 4 CA SG HB HBA CONECT CC 4 C CA HC1 HC2 CONECT SG 2 CB HG CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HG 1 SG CONECT HXT 1 OXT END HET BCX 17 HETNAM BCX (3R)-3-amino-4-sulfanylbutanoic acid FORMUL BCX C4 H9 N1 O2 S1 RESIDUE BCY 29 CONECT N 3 C2 HN1 HN2 CONECT N2 3 N3 C1 C8 CONECT N3 3 N2 C4 C6 CONECT O1 1 C1 CONECT CB 4 C2 HB1 HB2 HB3 CONECT C1 3 N2 O1 C2 CONECT C2 4 N CB C1 C3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N3 C3 H41 H42 CONECT C6 4 N3 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 N2 C7 C9 H8 CONECT C9 3 C8 O2 H9 CONECT O2 1 C9 CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET BCY 29 HETNAM BCY CARBOXYAMINO[4.3.0]BICYCLO1,6-DIAZANONAN-2-ONE FORMUL BCY C9 H15 N3 O2 RESIDUE BCZ 51 CONECT C2 4 N25 C3 C1 H21 CONECT N25 3 C2 C26 H251 CONECT C26 3 N25 N30 N27 CONECT N30 2 C26 H301 CONECT N27 3 C26 H271 H272 CONECT C3 4 C2 C10 C4 H31 CONECT C10 4 C3 C24 N11 H101 CONECT C24 4 C10 C37 C36 H241 CONECT C37 4 C24 C38 H371 H372 CONECT C38 4 C37 H381 H382 H383 CONECT C36 4 C24 C39 H361 H362 CONECT C39 4 C36 H391 H392 H393 CONECT N11 3 C10 C13 H111 CONECT C13 3 N11 C15 O14 CONECT C15 4 C13 H151 H152 H153 CONECT O14 1 C13 CONECT C4 4 C3 O9 C5 H41 CONECT O9 2 C4 HO91 CONECT C5 4 C4 C6 C1 H51 CONECT C6 3 C5 O8 O7 CONECT O8 1 C6 CONECT O7 2 C6 HO71 CONECT C1 4 C2 C5 H11 H12 CONECT H21 1 C2 CONECT H251 1 N25 CONECT H301 1 N30 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H31 1 C3 CONECT H101 1 C10 CONECT H241 1 C24 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H111 1 N11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H41 1 C4 CONECT HO91 1 O9 CONECT H51 1 C5 CONECT HO71 1 O7 CONECT H11 1 C1 CONECT H12 1 C1 END HET BCZ 51 HETSYN BCZ BCX-1812 HETNAM BCZ 3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-C HETNAM 2 BCZ YCLOPENTANECARBOXYLIC ACID FORMUL BCZ C15 H28 N4 O4 RESIDUE BD0 54 CONECT C4 3 C6 C3 O5 CONECT C6 3 C4 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C2 CL9 CONECT C10 3 C6 N12 O11 CONECT N12 4 C10 C13 C16 H241 CONECT C13 4 N12 C14 H13 H13A CONECT C15 4 C14 C16 H15 H15A CONECT C17 3 C16 C18 C30 CONECT C20 3 C21 C19 C29 CONECT C21 4 C20 N22 H21 H21A CONECT C24 4 C23 C25 H24 H24A CONECT C28 4 N22 C25 H28 H28A CONECT O1 2 C2 HO1 CONECT C2 3 C8 O1 C3 CONECT C3 3 C4 C2 H3 CONECT O5 2 C4 HO5 CONECT CL9 1 C8 CONECT O11 1 C10 CONECT C14 4 C13 C15 H14 H14A CONECT C16 4 N12 C15 C17 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT N22 3 C21 C28 C23 CONECT C23 4 C24 N22 H23 H23A CONECT C25 4 C24 C28 F26 F27 CONECT F26 1 C25 CONECT F27 1 C25 CONECT C29 3 C20 C30 H29 CONECT C30 3 C17 C29 H30 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H241 1 N12 END HET BD0 54 HETSYN BD0 1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin- HETSYN 2 BD0 2-yl]benzyl}-3,3-difluoropyrrolidinium HETNAM BD0 (1S,2R)-1-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-2-{4 HETNAM 2 BD0 -[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl}pyrrolidin HETNAM 3 BD0 ium FORMUL BD0 C22 H24 Cl1 F2 N2 O3 1+ RESIDUE BD1 20 CONECT C1 3 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C7 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 C7 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 3 C1 C5 H6 CONECT C7 4 O3 O4 O1 H7 CONECT O1 2 C7 HA CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HA 1 O1 END HET BD1 20 HETNAM BD1 3A,4,7,7A-TETRAHYDRO-BENZO [1,3] DIOXOL-2-ONE FORMUL BD1 C7 H10 O3 RESIDUE BD2 61 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C8 HN8 CONECT C8 4 N8 C9 C14 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT C14 4 C8 N13 H141 H142 CONECT O9 2 C9 C15 CONECT C15 3 O9 O15 C16 CONECT O15 1 C15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 O22 C23 CONECT O22 1 C22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 O28 CONECT O28 2 C28 H28 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 O28 END HET BD2 61 HETSYN BD2 BALANOL ANALOG 2 HETNAM BD2 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZ HETNAM 2 BD2 OYL)BENZOATE FORMUL BD2 C27 H26 N2 O6 RESIDUE BD3 62 CONECT C1 3 C2 C3 C14 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 C7 CONECT C6 3 C4 C5 H6 CONECT C7 3 C5 O11 N8 CONECT C12 3 N13 C10 H12 CONECT N13 2 C12 HN13 CONECT C15 4 C20 N16 C14 H15 CONECT C17 3 C18 N16 O19 CONECT C18 3 C17 C29 N26 CONECT N22 3 C23 C20 HN22 CONECT C23 4 N22 C24 H23 H23A CONECT C24 3 C23 N25 H24 CONECT C30 4 N26 H30 H30A H30B CONECT C31 4 C32 C33 C34 C28 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT C34 4 C31 H34 H34A H34B CONECT N25 2 C24 HN25 CONECT C20 3 C15 N22 O21 CONECT O21 1 C20 CONECT N16 3 C15 C17 HN16 CONECT O19 1 C17 CONECT C29 3 C18 C28 H29 CONECT C28 3 C31 C29 N27 CONECT N27 2 C28 N26 CONECT N26 3 C18 C30 N27 CONECT C14 4 C1 C15 H14 H14A CONECT O11 2 C7 C10 CONECT C10 3 C12 O11 N9 CONECT N9 2 C10 N8 CONECT N8 2 C7 N9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H12 1 C12 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT HN25 1 N25 CONECT HN16 1 N16 CONECT H29 1 C29 CONECT H14 1 C14 CONECT H14A 1 C14 END HET BD3 62 HETNAM BD3 Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl HETNAM 2 BD3 ]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-ox HETNAM 3 BD3 adiazol-2-yl}-L-phenylalaninamide FORMUL BD3 C23 H28 N8 O3 RESIDUE BD4 43 CONECT O23 1 C20 CONECT C20 3 O23 N21 C12 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 O24 C13 CONECT O24 1 C22 CONECT C13 3 C22 C12 C9 CONECT C12 3 C20 C13 C11 CONECT C11 3 C12 C15 C10 CONECT C15 4 C11 H151 H152 H153 CONECT C10 3 C11 C8 H10 CONECT C8 3 C10 C9 N7 CONECT C9 3 C13 C8 C5 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C14 C2 CONECT C14 4 C1 H141 H142 H143 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 N7 CONECT N7 3 C8 C4 C16 CONECT C16 4 N7 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 H191 H192 CONECT H21 1 N21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 N19 CONECT H192 1 N19 END HET BD4 43 HETNAM BD4 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1 HETNAM 2 BD4 ,3(2H,6H)-DIONE FORMUL BD4 C19 H19 N3 O2 RESIDUE BD5 81 CONECT C43 3 C42 C38 H43 CONECT C42 3 C43 C41 H42 CONECT C41 3 C42 O44 C40 CONECT O44 2 C41 HO44 CONECT C40 3 C41 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C43 C39 C37 CONECT C37 4 C38 C35 H37 H37A CONECT C35 4 C37 C36 N33 H35 CONECT C36 3 C35 O45 O46 CONECT O45 2 C36 H351 CONECT O46 1 C36 CONECT N33 3 C35 C32 HN33 CONECT C32 3 N33 O34 C24 CONECT O34 1 C32 CONECT C24 4 C32 C25 N22 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT N22 3 C24 C21 HN22 CONECT C21 3 N22 O23 C12 CONECT O23 1 C21 CONECT C12 4 C21 C13 N10 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 O20 C16 CONECT O20 2 C17 HO20 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N10 3 C12 C9 HN10 CONECT C9 3 N10 O11 O8 CONECT O11 1 C9 CONECT O8 2 C9 C7 CONECT C7 4 O8 C3 H7 H7A CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT H43 1 C43 CONECT H42 1 C42 CONECT HO44 1 O44 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H35 1 C35 CONECT HN33 1 N33 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT HN22 1 N22 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H19 1 C19 CONECT H18 1 C18 CONECT HO20 1 O20 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HN10 1 N10 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H351 1 O45 END HET BD5 81 HETNAM BD5 N-[(benzyloxy)carbonyl]-D-tyrosyl-L-phenylalanyl-L-tyro HETNAM 2 BD5 sine FORMUL BD5 C35 H35 N3 O8 RESIDUE BD6 85 CONECT CD2 3 CE3 CE2 CG CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HNE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA O NBC CONECT O 1 C CONECT NBC 3 C OAF HNBC CONECT OAF 2 NBC HOAF CONECT N 3 CA CBK HN CONECT CBK 3 N OAD CBU CONECT OAD 1 CBK CONECT CBU 4 CBK CAZ NBV HBU CONECT CAZ 4 CBU CBN HAZ HAZA CONECT CBN 3 CAZ CAQ CAR CONECT CAQ 3 CBN CAK HAQ CONECT CAK 3 CAQ CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAR HAL CONECT CAR 3 CBN CAL HAR CONECT NBV 3 CBU CAA CBL CONECT CAA 4 NBV HAA HAAA HAAB CONECT CBL 3 NBV OAE CBT CONECT OAE 1 CBL CONECT CBT 4 CBL CAY NBD HBT CONECT CAY 4 CBT CBO HAY HAYA CONECT CBO 3 CAY CAV NBB CONECT CAV 3 CBO NBF HAV CONECT NBF 2 CAV CAS CONECT CAS 3 NBF NBB HAS CONECT NBB 3 CBO CAS HNBB CONECT NBD 3 CBT CBI HNBD CONECT CBI 3 NBD OAB OBH CONECT OAB 1 CBI CONECT OBH 2 CBI CAX CONECT CAX 4 OBH CBM HAX HAXA CONECT CBM 3 CAX CAO CAP CONECT CAO 3 CBM CAI HAO CONECT CAI 3 CAO CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CAP HAJ CONECT CAP 3 CBM CAJ HAP CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HNE1 1 NE1 CONECT HD1 1 CD1 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HNBC 1 NBC CONECT HOAF 1 OAF CONECT HN 1 N CONECT HBU 1 CBU CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HBT 1 CBT CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAV 1 CAV CONECT HAS 1 CAS CONECT HNBB 1 NBB CONECT HNBD 1 NBD CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAO 1 CAO CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAP 1 CAP END HET BD6 85 HETNAM BD6 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylala HETNAM 2 BD6 nyl-N-hydroxy-L-tryptophanamide FORMUL BD6 C35 H37 N7 O6 RESIDUE BD7 82 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HOH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA O NBC CONECT O 1 C CONECT NBC 3 C OAF HNBC CONECT OAF 2 NBC HOAF CONECT N 3 CA CBJ HN CONECT CBJ 3 N OAD CBS CONECT OAD 1 CBJ CONECT CBS 4 CBJ CBA NBT HBS CONECT CBA 4 CBS CBN HBAA HBAB CONECT CBN 3 CBA CAP CAQ CONECT CAP 3 CBN CAL HAP CONECT CAL 3 CAP CAI HAL CONECT CAI 3 CAL CAM HAI CONECT CAM 3 CAI CAQ HAM CONECT CAQ 3 CBN CAM HAQ CONECT NBT 3 CBS CAA CBK CONECT CAA 4 NBT HAA HAAA HAAB CONECT CBK 3 NBT OAE CBR CONECT OAE 1 CBK CONECT CBR 4 CBK CAZ NBD HBR CONECT CAZ 4 CBR CBP HAZ HAZA CONECT CBP 3 CAZ CAW NBB CONECT CAW 3 CBP NBF HAW CONECT NBF 2 CAW CAV CONECT CAV 3 NBF NBB HAV CONECT NBB 3 CBP CAV HNBB CONECT NBD 3 CBR CBH HNBD CONECT CBH 3 NBD OAB OBG CONECT OAB 1 CBH CONECT OBG 2 CBH CAX CONECT CAX 4 OBG CBM HAX HAXA CONECT CBM 3 CAX CAN CAO CONECT CAN 3 CBM CAJ HAN CONECT CAJ 3 CAN CAH HAJ CONECT CAH 3 CAJ CAK HAH CONECT CAK 3 CAH CAO HAK CONECT CAO 3 CBM CAK HAO CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HNBC 1 NBC CONECT HOAF 1 OAF CONECT HN 1 N CONECT HBS 1 CBS CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HAP 1 CAP CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HBR 1 CBR CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HNBB 1 NBB CONECT HNBD 1 NBD CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAO 1 CAO END HET BD7 82 HETNAM BD7 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylala HETNAM 2 BD7 nyl-N-hydroxy-L-tyrosinamide FORMUL BD7 C33 H36 N6 O7 RESIDUE BD8 112 CONECT CAA 4 CAW HAA HAAA HAAB CONECT CAW 4 CAA CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD CBQ HBE HBEA CONECT CBQ 3 CBE OAC NBM CONECT OAC 1 CBQ CONECT NBM 3 CBQ CCA HNBM CONECT CCA 4 NBM CBJ CBS HCA CONECT CBJ 4 CCA CBY HBJ HBJA CONECT CBY 3 CBJ CAV NBL CONECT CAV 3 CBY NBP HAV CONECT NBP 3 CAV CAU HNBP CONECT CAU 3 NBP NBL HAU CONECT NBL 2 CBY CAU CONECT CBS 3 CCA OAE N CONECT OAE 1 CBS CONECT N 3 CBS CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBF CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA O NBO CONECT O 1 C CONECT NBO 3 C CCB HNBO CONECT CCB 4 NBO CBI CBT HCB CONECT CBI 4 CCB CBW HBI HBIA CONECT CBW 3 CBI CAS CAT CONECT CAS 3 CBW CAQ HAS CONECT CAQ 3 CAS CBU HAQ CONECT CBU 3 CAQ OAG CAR CONECT OAG 2 CBU HOAG CONECT CAR 3 CBU CAT HAR CONECT CAT 3 CBW CAR HAT CONECT CBT 3 CCB OAF NCC CONECT OAF 1 CBT CONECT NCC 3 CBT CAB CBG CONECT CAB 4 NCC HAB HABA HABB CONECT CBG 4 NCC CBF HBG HBGA CONECT CBF 4 CBG CBX HBFA HBFB CONECT CBX 3 CBF CAP NBK CONECT CAP 3 CBX CAL HAP CONECT CAL 3 CAP CAI HAL CONECT CAI 3 CAL CAM HAI CONECT CAM 3 CAI NBK HAM CONECT NBK 2 CBX CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HNBM 1 NBM CONECT HCA 1 CCA CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HAV 1 CAV CONECT HNBP 1 NBP CONECT HAU 1 CAU CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBF 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HNBO 1 NBO CONECT HCB 1 CCB CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HAS 1 CAS CONECT HAQ 1 CAQ CONECT HOAG 1 OAG CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBFA 1 CBF CONECT HBFB 1 CBF CONECT HAP 1 CAP CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAM 1 CAM END HET BD8 112 HETNAM BD8 N-undecanoyl-L-histidyl-L-phenylalanyl-N-methyl-N-(2-py HETNAM 2 BD8 ridin-2-ylethyl)-L-tyrosinamide FORMUL BD8 C43 H57 N7 O5 RESIDUE BD9 109 CONECT C11 4 C10 H11 H11A H11B CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C1 H9 H9A CONECT C1 4 C9 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 O1 N1 CONECT O1 1 C8 CONECT N1 3 C8 C12 HN1 CONECT C12 4 N1 C27 C13 H12 CONECT C27 4 C12 C28 H27 H27A CONECT C28 3 C27 C29 N7 CONECT C29 3 C28 N6 H29 CONECT N6 2 C29 C30 CONECT C30 3 N6 N7 H30 CONECT N7 3 C28 C30 HN7 CONECT C13 3 C12 O2 N2 CONECT O2 1 C13 CONECT N2 3 C13 C14 HN2 CONECT C14 4 N2 C31 C15 H14 CONECT C31 4 C14 C32 H31 H31A CONECT C32 3 C31 C33 N9 CONECT C33 3 C32 N8 H33 CONECT N8 3 C33 C34 HN8 CONECT C34 3 N8 N9 H34 CONECT N9 2 C32 C34 CONECT C15 3 C14 O3 N3 CONECT O3 1 C15 CONECT N3 3 C15 C16 HN3 CONECT C16 4 N3 C17 C18 H16 CONECT C17 4 C16 C38 H17 H17A CONECT C38 3 C17 C37 C39 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 O5 C40 CONECT O5 2 C35 HO5 CONECT C40 3 C35 C39 H40 CONECT C39 3 C38 C40 H39 CONECT C18 3 C16 O4 N4 CONECT O4 1 C18 CONECT N4 3 C18 C19 C20 CONECT C19 4 N4 H19 H19A H19B CONECT C20 4 N4 C21 H20 H20A CONECT C21 4 C20 C24 H21 H21A CONECT C24 3 C21 C25 N5 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C22 H26 CONECT C22 3 C26 C23 H22 CONECT C23 3 C22 N5 H23 CONECT N5 2 C24 C23 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT HN7 1 N7 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT HN8 1 N8 CONECT H34 1 C34 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H37 1 C37 CONECT H36 1 C36 CONECT HO5 1 O5 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 END HET BD9 109 HETNAM BD9 N-undecanoyl-L-histidyl-L-histidyl-N-methyl-N-(2-pyridi HETNAM 2 BD9 n-2-ylethyl)-L-tyrosinamide FORMUL BD9 C40 H55 N9 O5 RESIDUE BDA 150 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 H12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1B CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3B CONECT N3' 4 C3' C7' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C7' 4 N3' C8' H7'1 H7'2 CONECT C8' 3 C7' C9A C9B CONECT C9A 3 C8' C1A H9A CONECT C9B 3 C8' C1C H9B CONECT C1B 3 C2B CK' H1' CONECT C2B 3 C1B C3B H2' CONECT C3B 3 C2B C4B H3' CONECT C4B 3 C3B O4B C5B CONECT O4B 2 C4B CL' CONECT C5B 3 C4B C6B CK' CONECT C6B 3 C5B O6' C7B CONECT O6' 1 C6B CONECT C7B 3 C6B C8B CI' CONECT C8B 3 C7B O8' C9' CONECT O8' 2 C8B HO8' CONECT C9' 3 C8B CA' CG' CONECT CA' 4 C9' OA' CB' H10' CONECT OA' 2 CA' C1D CONECT CB' 4 CA' CC' HL'1 HL'2 CONECT CC' 4 CB' OC' CD' CF' CONECT OC' 2 CC' H12' CONECT CD' 3 CC' OD' CE' CONECT OD' 1 CD' CONECT CE' 4 CD' HK'1 HK'2 HK'3 CONECT CF' 4 CC' CG' HJ'1 HJ'2 CONECT CG' 3 C9' CF' CH' CONECT CH' 3 CG' OH' CI' CONECT OH' 2 CH' H17' CONECT CI' 3 C7B CH' CJ' CONECT CJ' 3 CI' OJ' CK' CONECT OJ' 1 CJ' CONECT CK' 3 C1B C5B CJ' CONECT CL' 4 O4B HI'1 HI'2 HI'3 CONECT C1D 4 OA' C2D O5D H1D CONECT C2D 4 C1D C3D H2B H2D CONECT C3D 4 C2D N3D C4D H3D CONECT N3D 4 C3D C7D HNB HND CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C4D HO4A CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C6D 4 C5D H6B H6D H6E CONECT C7D 4 N3D C8D H7B H7D CONECT C8D 3 C7D C1A C1C CONECT C1A 3 C9A C8D H9A' CONECT C1C 3 C9B C8D H9B' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1B 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3B 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H3' 1 C3B CONECT HO8' 1 O8' CONECT H10' 1 CA' CONECT HL'1 1 CB' CONECT HL'2 1 CB' CONECT H12' 1 OC' CONECT HK'1 1 CE' CONECT HK'2 1 CE' CONECT HK'3 1 CE' CONECT HJ'1 1 CF' CONECT HJ'2 1 CF' CONECT H17' 1 OH' CONECT HI'1 1 CL' CONECT HI'2 1 CL' CONECT HI'3 1 CL' CONECT H1D 1 C1D CONECT H2B 1 C2D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT HNB 1 N3D CONECT HND 1 N3D CONECT H4D 1 C4D CONECT HO4A 1 O4D CONECT H5D 1 C5D CONECT H6B 1 C6D CONECT H6D 1 C6D CONECT H6E 1 C6D CONECT H7B 1 C7D CONECT H7D 1 C7D CONECT H9A' 1 C1A CONECT H9B' 1 C1C END HET BDA 150 HETSYN BDA WP631 HETNAM BDA 4-METHYLBENZYL-N-BIS[DAUNOMYCIN] FORMUL BDA C62 H66 N2 O20 2+ RESIDUE BDB 30 CONECT B1 3 OB1 OB2 CP1 CONECT OB1 2 B1 HO11 CONECT OB2 2 B1 HO21 CONECT CP1 3 B1 CP2 CP6 CONECT CP2 3 CP1 CP3 HC21 CONECT CP3 3 CP2 CP4 HC31 CONECT CP4 3 CP3 CP5 CB1 CONECT CP5 3 CP4 CP6 HC51 CONECT CP6 3 CP1 CP5 HC61 CONECT CB1 3 CP4 CB2 CB6 CONECT CB2 3 CB1 CB3 HB21 CONECT CB3 3 CB2 CB4 HB31 CONECT CB4 3 CB3 CB5 B2 CONECT CB5 3 CB4 CB6 HB51 CONECT CB6 3 CB1 CB5 HB61 CONECT B2 3 CB4 OH1 OH2 CONECT OH1 2 B2 HH11 CONECT OH2 2 B2 HH21 CONECT HO11 1 OB1 CONECT HO21 1 OB2 CONECT HC21 1 CP2 CONECT HC31 1 CP3 CONECT HC51 1 CP5 CONECT HC61 1 CP6 CONECT HB21 1 CB2 CONECT HB31 1 CB3 CONECT HB51 1 CB5 CONECT HB61 1 CB6 CONECT HH11 1 OH1 CONECT HH21 1 OH2 END HET BDB 30 HETNAM BDB 4,4'-BIPHENYLDIBORONIC ACID FORMUL BDB C12 H12 B2 O4 RESIDUE BDC 108 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 C13 C11 N9 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C14 3 C5 C13 N10 CONECT C13 3 C8 C9 C14 CONECT C11 3 C9 C1 C12 CONECT C12 3 C4 C11 N10 CONECT N10 2 C14 C12 CONECT N9 3 C9 CE1 H9 CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT CE1 4 N9 CE2 HE11 HE12 CONECT CE3 4 CE2 CE4 HE31 HE32 CONECT CE2 4 CE1 CE3 HE21 HE22 CONECT CE4 4 CE3 CF4 HE41 HE42 CONECT ND1 3 CD1 CD2 HD1 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 3 CD3 CD7 CD8 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT CF4 4 CE4 CF3 H4'1 H4'2 CONECT CF3 4 CF4 CF2 H3'1 H3'2 CONECT CF2 4 CF3 CF1 H2'1 H2'2 CONECT CF1 4 CF2 N9' H1'1 H1'2 CONECT N9' 3 CF1 C9' H9' CONECT C5' 3 C6' CE' H5' CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C7' CD' H8' CONECT C9' 3 N9' CD' CB' CONECT C1' 3 C2' CB' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' CC' CB1 CONECT CE' 3 C5' CD' NA' CONECT CD' 3 C8' C9' CE' CONECT CB' 3 C9' C1' CC' CONECT CC' 3 C4' CB' NA' CONECT NA' 2 CE' CC' CONECT CB1 3 C4' O1X NB1 CONECT O1X 1 CB1 CONECT NB1 3 CB1 CB2 HD1' CONECT CB2 4 NB1 CB3 H'21 H'22 CONECT CB3 4 CB2 NB2 H'31 H'32 CONECT NB2 3 CB3 CB7 CB8 CONECT CB7 4 NB2 H'71 H'72 H'73 CONECT CB8 4 NB2 H'81 H'82 H'83 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 N9 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE31 1 CE3 CONECT HE32 1 CE3 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE41 1 CE4 CONECT HE42 1 CE4 CONECT HD1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 CONECT H4'1 1 CF4 CONECT H4'2 1 CF4 CONECT H3'1 1 CF3 CONECT H3'2 1 CF3 CONECT H2'1 1 CF2 CONECT H2'2 1 CF2 CONECT H1'1 1 CF1 CONECT H1'2 1 CF1 CONECT H9' 1 N9' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HD1' 1 NB1 CONECT H'21 1 CB2 CONECT H'22 1 CB2 CONECT H'31 1 CB3 CONECT H'32 1 CB3 CONECT H'71 1 CB7 CONECT H'72 1 CB7 CONECT H'73 1 CB7 CONECT H'81 1 CB8 CONECT H'82 1 CB8 CONECT H'83 1 CB8 END HET BDC 108 HETSYN BDC BIS-DACA HETNAM BDC BIS-(9-OCTYLAMINO(2-DIMETHYLAMINOETHYL)ACRIDINE-4-CARBO HETNAM 2 BDC XAMIDE FORMUL BDC C44 H54 N8 O2 RESIDUE BDD 39 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 BR H121 H122 CONECT BR 1 C12 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET BDD 39 HETNAM BDD BROMO-DODECANOL FORMUL BDD C12 H25 Br1 O1 RESIDUE BDE 30 CONECT CAE 3 CAF CAD HAE CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF NAB HAA CONECT NAB 2 CAA CAC CONECT CAC 3 NAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAD OAU NAH CONECT OAU 1 CAG CONECT NAH 3 CAG NAI HAH CONECT NAI 2 NAH CAJ CONECT CAJ 3 NAI CAK HAJ CONECT CAK 3 CAJ CAL CAP CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL BRAT CAN CONECT BRAT 1 CAM CONECT CAN 3 CAM OAS CAO CONECT OAS 2 CAN HAS CONECT CAO 3 CAN BRAR CAP CONECT BRAR 1 CAO CONECT CAP 3 CAK CAO OAQ CONECT OAQ 2 CAP HAQ CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAC 1 CAC CONECT HAH 1 NAH CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAS 1 OAS CONECT HAQ 1 OAQ END HET BDE 30 HETNAM BDE N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NIC HETNAM 2 BDE OTINOHYDRAZIDE FORMUL BDE C13 H9 Br2 N3 O3 RESIDUE BDF 24 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C2 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET BDF 24 HETNAM BDF BETA-D-FRUCTOPYRANOSE FORMUL BDF C6 H12 O6 RESIDUE BDG 26 CONECT C5 4 O5 C4 C6 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 N6 H61 H62 CONECT N6 3 C6 HN61 HN62 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET BDG 26 HETNAM BDG O-2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE FORMUL BDG C6 H14 N2 O4 RESIDUE BDH 33 CONECT O1 2 C4 HO1 CONECT O2 1 C4 CONECT O3 1 C3 CONECT O4 1 C7 CONECT O5 2 C7 HO5 CONECT N1 3 C1 HN11 HN12 CONECT N2 3 C3 C5 HN2 CONECT C1 4 N1 C2 C4 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 O3 N2 C2 CONECT C4 3 O1 O2 C1 CONECT C5 4 N2 C7 CB H5 CONECT C7 3 O4 O5 C5 CONECT CB 4 C5 CG HB1 HB2 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 END HET BDH 33 HETNAM BDH L-BETA-ASPARTYLHISTIDINE FORMUL BDH C10 H14 N4 O5 RESIDUE BDI 27 CONECT N1 2 C1 C3 CONECT C1 3 N1 C6 N2 CONECT C6 4 C1 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 HC91 HC92 HC93 CONECT N2 3 C1 C2 HN2 CONECT C2 3 N2 C4 C3 CONECT C4 3 C2 N5 O3 CONECT N5 3 C4 N4 HN5 CONECT N4 3 N5 C5 HN4 CONECT C5 3 N4 O1 C3 CONECT O1 1 C5 CONECT C3 3 N1 C2 C5 CONECT O3 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HN2 1 N2 CONECT HN5 1 N5 CONECT HN4 1 N4 END HET BDI 27 HETNAM BDI 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIO HETNAM 2 BDI NE FORMUL BDI C9 H12 N4 O2 RESIDUE BDJ 31 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 C3 H1 CONECT O1 1 C2 CONECT C2 3 O1 N2 C3 CONECT N2 3 C1 C2 C6 CONECT C3 4 N1 C2 C4 C5 CONECT N3 2 C1 H2 CONECT C4 4 C3 H3 H4 H5 CONECT C5 4 C3 H6 H7 H8 CONECT C6 4 N2 C7 H9 H10 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C9 C11 H13 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C7 C11 H14 CONECT CL1 1 C11 CONECT H1 1 N1 CONECT H2 1 N3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C12 END HET BDJ 31 HETNAM BDJ (2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidi HETNAM 2 BDJ n-4-one FORMUL BDJ C12 H14 Cl1 N3 O1 RESIDUE BDK 67 CONECT C1 4 C2 C17 F1 F2 CONECT C2 3 C1 C3 O1 CONECT C3 4 C2 C4 N1 H3 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 3 C8 N1 O2 CONECT C8 4 C7 N2 H81 H82 CONECT C9 3 C10 N2 O3 CONECT C10 3 C9 C11 N4 CONECT C11 3 C10 N3 H11 CONECT C12 3 C13 N2 N3 CONECT C13 3 C12 C14 S1 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 S1 H16 CONECT C17 3 C1 N5 O4 CONECT C18 4 C19 N5 H181 H182 CONECT C19 4 C18 N6 H191 H192 CONECT C20 4 C21 N6 H201 H202 CONECT C21 4 C20 O5 H211 H212 CONECT C22 4 C23 O5 H221 H222 CONECT C23 4 C22 N6 H231 H232 CONECT N1 3 C3 C7 HN1 CONECT N2 3 C8 C9 C12 CONECT N3 2 C11 C12 CONECT N4 3 C10 HN41 HN42 CONECT N5 3 C17 C18 HN5 CONECT N6 3 C19 C20 C23 CONECT O1 1 C2 CONECT O2 1 C7 CONECT O3 1 C9 CONECT O4 1 C17 CONECT O5 2 C21 C22 CONECT F1 1 C1 CONECT F2 1 C1 CONECT S1 2 C13 C16 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN1 1 N1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 END HET BDK 67 HETNAM BDK 2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-DIHYDROPYRIMIDIN-1-Y HETNAM 2 BDK L)-N-[3,3-DIFLUORO -1-ISOPROPYL-2-OXO-3-(N-(2-MORPHOLIN HETNAM 3 BDK O ETHYL)CARBAMOYL]PROPYL]ACETAMIDE FORMUL BDK C23 H30 F2 N6 O5 S1 RESIDUE BDL 45 CONECT O4 1 C15 CONECT C15 3 O4 O3 C17 CONECT O3 2 C15 HO3 CONECT C17 4 C15 C16 N1 H17 CONECT C16 4 C17 C14 H16 H16A CONECT C14 4 C16 C18 C13 H14 CONECT C18 4 C14 H18 H18A H18B CONECT C13 4 C14 H13 H13A H13B CONECT N1 3 C17 S1 HN1 CONECT S1 4 N1 O1 O2 C7 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C7 3 S1 C5 C6 CONECT C5 3 C7 C3 H5 CONECT C3 3 C5 C1 H3 CONECT C6 3 C7 C4 H6 CONECT C4 3 C6 C1 H4 CONECT C1 3 C3 C4 C2 CONECT C2 3 C1 C9 C8 CONECT C9 3 C2 C12 H9 CONECT C12 3 C9 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C8 H10 CONECT C8 3 C2 C10 H8 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT HO3 1 O3 END HET BDL 45 HETSYN BDL (R)-2-(biphenyl-4-ylsulfonamido)-4-methylpentanoic acid HETNAM BDL N-(biphenyl-4-ylsulfonyl)-D-leucine FORMUL BDL C18 H21 N1 O4 S1 RESIDUE BDM 55 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C11 CONECT O10 2 C10 C15 CONECT C11 3 C10 BR11 C12 CONECT BR11 1 C11 CONECT C12 3 C11 O12 C13 CONECT O12 2 C12 C14 CONECT C13 3 C8 C12 H13 CONECT C14 4 O12 H141 H142 H143 CONECT C15 4 O10 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C21 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C22 H201 H202 CONECT C21 3 C18 OXV OXW CONECT OXV 1 C21 CONECT OXW 1 C21 CONECT C22 3 C20 OX5 OX6 CONECT OX5 1 C22 CONECT OX6 1 C22 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET BDM 55 HETNAM BDM BRODIMOPRIM-4,6-DICARBOXYLATE FORMUL BDM C20 H24 Br1 N4 O6 1- RESIDUE BDN 17 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 N1 N2 CONECT N1 2 C HN1 CONECT N2 3 C HN21 HN22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET BDN 17 HETNAM BDN BENZAMIDINE FORMUL BDN C7 H8 N2 RESIDUE BDO 40 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 C3 H1 CONECT O1 1 C2 CONECT C2 3 O1 N2 C3 CONECT N2 3 C1 C2 C6 CONECT C3 4 N1 C2 C4 C5 CONECT N3 2 C1 H2 CONECT C4 4 C3 C15 H3 H4 CONECT C5 4 C3 H5 H6 H7 CONECT C6 4 N2 C7 H8 H9 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H10 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C7 C11 H13 CONECT C13 4 C15 H14 H15 H16 CONECT C14 4 C15 H17 H18 H19 CONECT C15 4 C4 C13 C14 H20 CONECT H1 1 N1 CONECT H2 1 N3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT CL1 1 C11 END HET BDO 40 HETNAM BDO (2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methyl HETNAM 2 BDO propyl)imidazolidin-4-one FORMUL BDO C15 H20 Cl1 N3 O1 RESIDUE BDP 23 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT O2 2 C2 HB CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O1 2 C1 HA CONECT O6B 2 C6 H6B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HB 1 O2 CONECT HC 1 O3 CONECT HD 1 O4 CONECT HA 1 O1 CONECT H6B 1 O6B END HET BDP 23 HETSYN BDP D-GLUCURONIC ACID HETNAM BDP BETA-D-GLUCOPYRANURONIC ACID FORMUL BDP C6 H10 O7 RESIDUE BDQ 60 CONECT C1 4 N1 C3 C4 C5 CONECT N1 3 C1 C2 HN1 CONECT O1 1 C3 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C3 C9 CONECT O2 1 C22 CONECT C3 3 C1 O1 N2 CONECT N3 2 C2 HN3 CONECT C4 4 C1 H4 H4A H4B CONECT N4 3 C16 C22 HN4 CONECT C5 4 C1 C6 H5 H5A CONECT N5 3 C17 C22 HN5 CONECT C6 4 C5 C7 C8 H6 CONECT N6 1 C24 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 N2 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 N4 C13 H16 H16A CONECT C17 3 N5 C18 C19 CONECT C18 3 C17 C20 H18 CONECT C19 3 C17 C21 H19 CONECT C20 3 C18 C23 H20 CONECT C21 3 C19 C23 H21 CONECT C22 3 O2 N4 N5 CONECT C23 3 C20 C21 C24 CONECT C24 2 N6 C23 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET BDQ 60 HETNAM BDQ 1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2- HETNAM 2 BDQ methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea FORMUL BDQ C24 H28 N6 O2 RESIDUE BDR 20 CONECT C4 4 O C3 C5 H4 CONECT O 2 C4 C1 CONECT C1 4 O O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 C3 HO3 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 H5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H5 1 O5 END HET BDR 20 HETNAM BDR BETA-D-RIBOFURANOSYL FORMUL BDR C5 H10 O5 RESIDUE BDS 46 CONECT C1 4 C2 C5 C15 HC11 CONECT C2 3 C1 O3 O4 CONECT O3 1 C2 CONECT O4 2 C2 HXT2 CONECT C5 4 C1 C6 HC51 HC52 CONECT C6 3 C5 C7 C14 CONECT C7 3 C6 C8 HC71 CONECT C8 3 C7 C9 HC81 CONECT C9 3 C8 O10 C13 CONECT O10 2 C9 C11 CONECT C11 4 O10 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 3 C9 O12 C14 CONECT C14 3 C6 C13 H141 CONECT C15 4 C1 C16 C19 H151 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 HXT1 CONECT C19 4 C15 C20 H191 H192 CONECT C20 3 C19 C21 C28 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 O24 C27 CONECT O24 2 C23 C25 CONECT C25 4 O24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 3 C23 O26 C28 CONECT C28 3 C20 C27 H281 CONECT HC11 1 C1 CONECT HXT2 1 O4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H151 1 C15 CONECT HXT1 1 O18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 END HET BDS 46 HETNAM BDS 2,3-BIS-BENZO[1,3]DIOXOL-5-YLMETHYL-SUCCINIC ACID FORMUL BDS C20 H18 O8 RESIDUE BDT 51 CONECT C1 4 C2 C10 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET BDT 51 HETSYN BDT (5beta,8alpha,17beta)-17-hydroxyandrostan-3-one HETNAM BDT 5-beta-DIHYDROTESTOSTERONE FORMUL BDT C19 H30 O2 RESIDUE BDU 66 CONECT CX1 3 O1A O1B CX2 CONECT O1A 1 CX1 CONECT O1B 2 CX1 H1B CONECT CX2 4 CX1 OX2 CX3 OX6 CONECT OX2 2 CX2 CO2 CONECT CO2 4 OX2 HO21 HO22 HO23 CONECT CX3 4 CX2 CX4 HX31 HX32 CONECT CX4 4 CX3 OX4 CX5 HX4 CONECT OX4 2 CX4 HA CONECT CX5 4 CX4 NX5 CX6 HX5 CONECT NX5 3 CX5 C10 HB CONECT C10 3 NX5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT CX6 4 CX5 OX6 CX7 HX6 CONECT OX6 2 CX2 CX6 CONECT CX7 4 CX6 OX7 CX8 HX7 CONECT OX7 2 CX7 HC CONECT CX8 4 CX7 OX8 CX9 HX8 CONECT OX8 2 CX8 HD CONECT CX9 4 CX8 NX6 HX91 HX92 CONECT NX6 3 CX9 C12 HE CONECT C12 3 NX6 O12 C1G CONECT O12 1 C12 CONECT C1G 3 C12 CD1 CD2 CONECT CD1 3 C1G CE1 HD1 CONECT CE1 3 CD1 C1Z HE1 CONECT CD2 3 C1G CE2 HD2 CONECT CE2 3 CD2 C1Z HE2 CONECT C1Z 3 CE1 CE2 C2G CONECT C2G 3 C1Z CY1 CY2 CONECT CY1 3 C2G CG1 HY1 CONECT CY2 3 C2G CG2 HY2 CONECT CG1 3 CY1 C2Z HG1 CONECT CG2 3 CY2 C2Z HG2 CONECT C2Z 3 CG1 CG2 H2Z CONECT H1B 1 O1B CONECT HO21 1 CO2 CONECT HO22 1 CO2 CONECT HO23 1 CO2 CONECT HX31 1 CX3 CONECT HX32 1 CX3 CONECT HX4 1 CX4 CONECT HA 1 OX4 CONECT HX5 1 CX5 CONECT HB 1 NX5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HX6 1 CX6 CONECT HX7 1 CX7 CONECT HC 1 OX7 CONECT HX8 1 CX8 CONECT HD 1 OX8 CONECT HX91 1 CX9 CONECT HX92 1 CX9 CONECT HE 1 NX6 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HY1 1 CY1 CONECT HY2 1 CY2 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT H2Z 1 C2Z END HET BDU 66 HETNAM BDU ME-A-9-N-(BIPHENYL-4-CARBONYL)-AMINO-9-DEOXY-NEU5AC FORMUL BDU C25 H30 N2 O9 RESIDUE BDV 61 CONECT C1 4 N1 C3 C4 C5 CONECT N1 3 C1 C2 HN1 CONECT O1 1 C3 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C3 C9 CONECT O2 1 C20 CONECT C3 3 C1 O1 N2 CONECT N3 2 C2 HN3 CONECT C4 4 C1 H4 H4A H4B CONECT N4 3 C16 C20 HN4 CONECT C5 4 C1 C6 H5 H5A CONECT N5 3 C17 C20 HN5 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 N2 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 N4 C13 H16 H16A CONECT C17 4 N5 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C21 H19 H19A CONECT C20 3 O2 N4 N5 CONECT C21 4 C19 H21 H21A H21B CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET BDV 61 HETNAM BDV 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylprop HETNAM 2 BDV yl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea FORMUL BDV C21 H33 N5 O2 RESIDUE BDW 88 CONECT C1 4 N1 C3 C4 C5 CONECT N1 3 C1 C2 HN1 CONECT O1 1 C3 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C3 C7 CONECT O2 1 C25 CONECT C3 3 C1 O1 N2 CONECT N3 2 C2 HN3 CONECT C4 4 C1 C6 H4 H4A CONECT N4 3 C22 C23 C25 CONECT C5 4 C1 C19 H5 H5A CONECT N5 3 C24 C25 HN5 CONECT C6 4 C4 C14 C18 H6 CONECT C7 4 N2 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C22 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C6 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C6 C17 H18 H18A CONECT C19 4 C5 C29 H19 H19A CONECT C22 4 N4 C11 H22 H22A CONECT C23 4 N4 C24 H23 H23A CONECT C24 4 N5 C23 C26 H24 CONECT C25 3 O2 N4 N5 CONECT C26 4 C24 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C19 C30 C34 H29 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C29 C33 H34 H34A CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 END HET BDW 88 HETNAM BDW (4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexyl HETNAM 2 BDW methyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4 HETNAM 3 BDW -propylimidazolidin-2-one FORMUL BDW C32 H49 N5 O2 RESIDUE BDX 56 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 C2 C19 CONECT O1 1 C2 CONECT C2 3 N1 O1 C3 CONECT N2 3 C1 C3 HN2 CONECT C3 4 C2 N2 C4 C11 CONECT N3 2 C1 HN3 CONECT C4 4 C3 C12 H4 H4A CONECT C5 4 C6 C10 C11 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C5 C9 H10 H10A CONECT C11 4 C3 C5 H11 H11A CONECT C12 4 C4 C13 H12 H12A CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C13 C17 H18 H18A CONECT C19 4 N1 H19 H19A H19B CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET BDX 56 HETNAM BDX (2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-im HETNAM 2 BDX ino-3-methylimidazolidin-4-one FORMUL BDX C19 H33 N3 O1 RESIDUE BDY 66 CONECT N1 3 C2 HN1 HN1A CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 N6 C18 CONECT C7 3 C2 N6 N8 CONECT C10 3 C9 C11 C16 CONECT C13 3 C11 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C24 3 C21 O25 N26 CONECT C28 4 C27 C29 H28 H28A CONECT C2 3 N1 N3 C7 CONECT N6 2 C5 C7 CONECT N8 3 C7 C9 HN8 CONECT C9 4 C10 N8 H9 H9A CONECT C11 3 C10 C13 CL12 CONECT CL12 1 C11 CONECT C14 3 C13 C15 H14 CONECT C16 3 C10 C15 CL17 CONECT CL17 1 C16 CONECT C18 3 C5 C19 C23 CONECT C19 3 C20 C18 H19 CONECT C23 3 C22 C18 H23 CONECT O25 1 C24 CONECT N26 3 C24 C27 C30 CONECT C27 4 C28 N26 H27 H27A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 N26 C29 C31 H30 CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 C36 CONECT C33 4 N32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 N32 C35 H36 H36A CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 END HET BDY 66 HETNAM BDY N~3~-(2,6-dichlorobenzyl)-5-(4-{[(2R)-2-(pyrrolidin-1-y HETNAM 2 BDY lmethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrazine-2,3-di HETNAM 3 BDY amine FORMUL BDY C27 H30 Cl2 N6 O1 RESIDUE BDZ 91 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAY CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 CAA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAA 4 O2 CAB OAJ HAA CONECT CAB 4 CAA CAC OAG HAB CONECT CAC 4 CAB CAD OAH HAC CONECT CAD 4 CAC CAE OAI HAD CONECT CAE 4 CAD CAF OAJ HAE CONECT CAF 4 CAE HAF HAFA HAFB CONECT OAG 2 CAB HOAG CONECT OAH 2 CAC HOAH CONECT OAI 2 CAD HOAI CONECT OAJ 2 CAA CAE CONECT CAV 4 CAW OBE OBH HAV CONECT CAW 4 CAV CAX NBD HAW CONECT CAX 4 CAW CAY OBF HAX CONECT CAY 4 O1 CAX CAZ HAY CONECT CAZ 4 CAY CBA OBH HAZ CONECT CBA 4 CAZ OBI HBA HBAA CONECT CBB 3 CBC NBD OBJ CONECT CBC 4 CBB HBC HBCA HBCB CONECT NBD 3 CAW CBB HNBD CONECT OBE 2 CAV H45 CONECT OBF 2 CAX CBK CONECT OBH 2 CAV CAZ CONECT OBI 2 CBA HOBI CONECT OBJ 1 CBB CONECT CBK 4 OBF CBL OBT HBK CONECT CBL 4 CBK CBM OBQ HBL CONECT CBM 4 CBL CBN OBR HBM CONECT CBN 4 CBM CBO OBS HBN CONECT CBO 4 CBN CBP OBT HBO CONECT CBP 4 CBO HBP HBPA HBPB CONECT OBQ 2 CBL HOBQ CONECT OBR 2 CBM HOBR CONECT OBS 2 CBN HOBS CONECT OBT 2 CBK CBO CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HOAI 1 OAI CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HNBD 1 NBD CONECT HOBI 1 OBI CONECT HBK 1 CBK CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBPB 1 CBP CONECT HOBQ 1 OBQ CONECT HOBR 1 OBR CONECT HOBS 1 OBS CONECT H45 1 OBE END HET BDZ 91 HETNAM BDZ 6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha- HETNAM 2 BDZ L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4 HETNAM 3 BDZ )]-2-(acetylamino)-2-deoxy-beta-D-glucopyranose FORMUL BDZ C26 H45 N1 O19 RESIDUE BE0 22 CONECT N1 3 S1 CB1 CB2 CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 N2 CONECT O2 1 S1 CONECT N2 3 S1 HN2 HN2A CONECT CB1 4 N1 CC1 HB1 HB1A CONECT CC1 4 CB1 CD1 HC1 HC1A CONECT CD1 4 CC1 CC2 HD1 HD1A CONECT CC2 4 CD1 CB2 HC2 HC2A CONECT CB2 4 N1 CC2 HB2 HB2A CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HC1 1 CC1 CONECT HC1A 1 CC1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HC2 1 CC2 CONECT HC2A 1 CC2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 END HET BE0 22 HETNAM BE0 piperidine-1-sulfonamide FORMUL BE0 C5 H12 N2 O2 S1 RESIDUE BE1 21 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 O2 N CONECT C3 4 C4 N H31 H32 CONECT C4 4 C3 O4 H41 H42 CONECT O2 1 C2 CONECT N 3 C2 C3 BR CONECT O4 2 C4 P CONECT P 4 O4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT BR 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET BE1 21 HETNAM BE1 N-BROMOACETYL-AMINOETHYL PHOSPHATE FORMUL BE1 C4 H9 Br1 N1 O5 P1 RESIDUE BE2 17 CONECT C 3 O1 O2 C1 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT N2 3 C2 HN21 HN22 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET BE2 17 HETNAM BE2 2-AMINOBENZOIC ACID FORMUL BE2 C7 H7 N1 O2 RESIDUE BE3 88 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 F50 CONECT C06 3 C01 C05 H06 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 F49 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT O22 2 C18 C23 CONECT C23 4 C01 O22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C45 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C47 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C47 H44 CONECT C45 4 C39 O46 C48 H45 CONECT O46 2 C45 H46 CONECT C47 3 C41 C44 H47 CONECT C48 4 C41 C45 H481 H482 CONECT F49 1 C09 CONECT F50 1 C05 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 O46 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BE3 88 HETSYN BE3 INHIBITOR BEA403 HETNAM BE3 N,N-[2,5-O-DI-3-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-IND HETNAM 2 BE3 AN-2-OL] FORMUL BE3 C38 H38 F2 N2 O8 RESIDUE BE4 88 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 F50 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 F51 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 F52 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 F49 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT O22 2 C18 C23 CONECT C23 4 C01 O22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C45 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C47 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C47 H44 CONECT C45 4 C39 O46 C48 H45 CONECT O46 2 C45 H46 CONECT C47 3 C41 C44 H47 CONECT C48 4 C41 C45 H481 H482 CONECT F49 1 C10 CONECT F50 1 C04 CONECT F51 1 C06 CONECT F52 1 C08 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 O46 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BE4 88 HETSYN BE4 INHIBITOR BEA403 HETNAM BE4 (2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4-DIHY HETNAM 2 BE4 DROXY-N,N'-BIS[(1R,2S)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1 HETNAM 3 BE4 -YL]HEXANEDIAMIDE FORMUL BE4 C38 H36 F4 N2 O8 RESIDUE BE5 88 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 F50 CONECT C06 3 C01 C05 F51 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 F52 CONECT C09 3 C08 C10 F49 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT O22 2 C18 C23 CONECT C23 4 C01 O22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C45 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C47 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C47 H44 CONECT C45 4 C39 O46 C48 H45 CONECT O46 2 C45 H46 CONECT C47 3 C41 C44 H47 CONECT C48 4 C41 C45 H481 H482 CONECT F49 1 C09 CONECT F50 1 C05 CONECT F51 1 C06 CONECT F52 1 C08 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 O46 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BE5 88 HETSYN BE5 HIV-1 INHIBITOR HETNAM BE5 (2R,3R,4R,5R)-2,5-BIS[(2,3-DIFLUOROBENZYL)OXY]-3,4-DIHY HETNAM 2 BE5 DROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1 HETNAM 3 BE5 -YL]HEXANEDIAMIDE FORMUL BE5 C38 H36 F4 N2 O8 RESIDUE BE6 88 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 F50 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 F51 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 F52 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 F49 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT O22 2 C18 C23 CONECT C23 4 C01 O22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C45 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C47 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C47 H44 CONECT C45 4 C39 O46 C48 H45 CONECT O46 2 C45 H46 CONECT C47 3 C41 C44 H47 CONECT C48 4 C41 C45 H481 H482 CONECT F49 1 C11 CONECT F50 1 C03 CONECT F51 1 C06 CONECT F52 1 C08 CONECT H02 1 C02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 O46 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BE6 88 HETSYN BE6 HIV-1 INHIBITOR HETNAM BE6 (2R,3R,4R,5R)-2,5-BIS[(2,5-DIFLUOROBENZYL)OXY]-3,4-DIHY HETNAM 2 BE6 DROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1 HETNAM 3 BE6 -YL]HEXANEDIAMIDE FORMUL BE6 C38 H36 F4 N2 O8 RESIDUE BE7 16 CONECT C1 3 C2 O9 O8 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 HG CONECT C6 3 C5 C7 H6 CONECT O9 2 C1 HO9 CONECT O8 1 C1 CONECT C7 3 C2 C6 H7 CONECT HG 2 C5 CL1 CONECT CL1 1 HG CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H7 1 C7 END HET BE7 16 HETSYN BE7 P-CHLOROMERCURIBENZOIC ACID HETNAM BE7 (4-CARBOXYPHENYL)(CHLORO)MERCURY FORMUL BE7 C7 H5 Cl1 Hg1 O2 RESIDUE BE8 97 CONECT C1 3 O2 N3 N16 CONECT C6 4 C7 C8 C9 C4 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT C11 4 N10 H11 H11A H11B CONECT O2 1 C1 CONECT C4 4 C6 C5 N3 H4 CONECT C15 4 S12 H15 H15A H15B CONECT C5 4 C4 N10 H5 H5A CONECT N3 3 C1 C4 HN3 CONECT N10 3 C11 C5 S12 CONECT S12 4 C15 N10 O13 O14 CONECT O13 1 S12 CONECT O14 1 S12 CONECT N16 3 C1 C17 HN16 CONECT C17 4 N16 C18 C22 H17 CONECT C18 4 C17 C19 C20 C21 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT C21 4 C18 H21 H21A H21B CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 C26 CONECT C25 4 N24 C28 H25 H25A CONECT C26 4 N24 C27 C32 H26 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C25 C27 C29 H28 CONECT C29 4 C27 C28 C30 C31 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 3 C26 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 HN34 CONECT C35 4 N34 B36 C37 H35 CONECT B36 3 C35 O42 O43 CONECT C37 4 C35 C38 H37 H37A CONECT C38 4 C37 C39 C40 H38 CONECT C39 4 C38 C41 H39 H39A CONECT C40 4 C38 C41 H40 H40A CONECT C41 4 C39 C40 H41 H41A CONECT O42 2 B36 HO42 CONECT O43 2 B36 HO43 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H4 1 C4 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN3 1 N3 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HN34 1 N34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT HO42 1 O42 CONECT HO43 1 O43 END HET BE8 97 HETNAM BE8 [(1R)-2-cyclobutyl-1-({[(1R,2S,5S)-3-(N-{[(1S)-2,2-dime HETNAM 2 BE8 thyl-1-{[methyl(methylsulfonyl)amino]methyl}propyl]carb HETNAM 3 BE8 amoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1. HETNAM 4 BE8 0]hex-2-yl]carbonyl}amino)ethyl]boronic acid FORMUL BE8 C29 H54 B1 N5 O7 S1 RESIDUE BE9 34 CONECT C4 3 C5 C3 O7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C8 3 O7 N14 N9 CONECT C15 4 N14 C16 H15 H15A CONECT C2 3 C3 C1 H2 CONECT C3 3 C4 C2 H3 CONECT O7 2 C4 C8 CONECT N14 3 C8 C15 C19 CONECT C19 4 N14 C18 H19 H19A CONECT C18 4 C19 O17 H18 H18A CONECT O17 2 C18 C16 CONECT C16 4 C15 O17 H16 H16A CONECT N9 2 C8 S10 CONECT S10 4 N9 N13 O12 O11 CONECT N13 3 S10 HN13 HN1A CONECT O12 1 S10 CONECT O11 1 S10 CONECT C1 3 C6 C2 H1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H1 1 C1 END HET BE9 34 HETNAM BE9 phenyl N-sulfamoylmorpholine-4-carboximidoate FORMUL BE9 C11 H15 N3 O4 S1 RESIDUE BEA 21 CONECT C1 3 C2 C3 C8 CONECT C2 4 C1 H21 H22 H23 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C8 S CONECT C7 3 N1 N3 S CONECT C8 3 C1 C6 N1 CONECT C9 3 N1 N2 H9 CONECT N1 3 C7 C8 C9 CONECT N2 2 C9 N3 CONECT N3 3 C7 N2 HN3 CONECT S 2 C6 C7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT HN3 1 N3 END HET BEA 21 HETSYN BEA TRICYCLAZOLE HETNAM BEA 5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOTHIAZOLE FORMUL BEA C9 H8 N3 S1 1+ RESIDUE BEB 88 CONECT C23 3 C24 C28 C22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C33 3 C34 C38 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C32 4 C33 O31 H321 H322 CONECT O31 2 C32 C9 CONECT C9 4 O31 C7 C10 H9 CONECT C7 4 C9 C5 O8 H7 CONECT C5 4 C7 C4 O6 H5 CONECT C4 4 C5 C2 O21 H4 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C41 HN1 CONECT O21 2 C4 C22 CONECT C22 4 C23 O21 H221 H222 CONECT O6 2 C5 HO6 CONECT O8 2 C7 HO8 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C51 H12 CONECT C51 4 N12 C52 C59 H51 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C59 4 C51 O60 C58 H59 CONECT O60 2 C59 H60 CONECT C56 3 C57 C55 H56 CONECT C58 4 C57 C59 H581 H582 CONECT C41 4 N1 C42 C49 H41 CONECT C42 3 C41 C47 C43 CONECT C47 3 C42 C46 C48 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C49 4 C41 O50 C48 H49 CONECT O50 2 C49 H50 CONECT C46 3 C47 C45 H46 CONECT C48 4 C47 C49 H481 H482 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H59 1 C59 CONECT H60 1 O60 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H49 1 C49 CONECT H50 1 O50 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 END HET BEB 88 HETSYN BEB INHIBITOR BEA369 HETNAM BEB N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] FORMUL BEB C38 H40 N2 O8 RESIDUE BEC 89 CONECT C23 3 C24 C28 C22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C33 3 C34 C38 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C32 4 C33 O31 H321 H322 CONECT O31 2 C32 C9 CONECT C9 4 O31 C7 C10 H9 CONECT C7 4 C9 C5 O8 H7 CONECT C5 4 C7 C4 O6 H5 CONECT C4 4 C5 C2 O21 H4 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C41 HN1 CONECT O21 2 C4 C22 CONECT C22 4 C23 O21 H221 H222 CONECT O6 2 C5 HO6 CONECT O8 2 C7 HO8 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C51 H12 CONECT C51 4 N12 C52 C59 H51 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C59 4 C51 O60 C58 H59 CONECT O60 2 C59 H60 CONECT C56 3 C57 C55 H56 CONECT C58 4 C57 C59 H581 H582 CONECT C41 4 N1 C42 C45 H41 CONECT C42 4 C41 C43 C44 H42 CONECT C43 4 C42 H431 H432 H433 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 C41 O46 N47 CONECT O46 1 C45 CONECT N47 3 C45 C48 H47 CONECT C48 4 N47 H481 H482 H483 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H59 1 C59 CONECT H60 1 O60 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H47 1 N47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET BEC 89 HETSYN BEC INHIBITOR BEA388 HETNAM BEC [5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[D HETNAM 2 BEC IBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE FORMUL BEC C35 H43 N3 O8 RESIDUE BED 88 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C06 H5 CONECT C06 3 C01 C05 F49 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 F50 CONECT C09 3 C08 C10 H9 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT O22 2 C18 C23 CONECT C23 4 C01 O22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C45 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C47 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C47 H44 CONECT C45 4 C39 O46 C48 H45 CONECT O46 2 C45 H46 CONECT C47 3 C41 C44 H47 CONECT C48 4 C41 C45 H481 H482 CONECT F49 1 C06 CONECT F50 1 C08 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H9 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 O46 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BED 88 HETSYN BED INHIBITOR BEA403 HETNAM BED N,N-[2,5-O-DI-2-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-IND HETNAM 2 BED AN-2-OL] FORMUL BED C38 H38 F2 N2 O8 RESIDUE BEE 104 CONECT C1 3 C2 C6 C31 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C48 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C12 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C52 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C7 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C34 H15 CONECT C16 4 C15 C17 O33 H16 CONECT C17 4 C16 C18 O32 H17 CONECT C18 4 C17 C19 O30 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 C26 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 3 C22 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 H291 H292 H293 CONECT O30 2 C18 C31 CONECT C31 4 C1 O30 H311 H312 CONECT O32 2 C17 H32 CONECT O33 2 C16 H33 CONECT C34 3 C15 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 C41 H37 CONECT C38 4 C37 C39 C40 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT C41 3 C37 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 H43 CONECT C44 4 N43 H441 H442 H443 CONECT S45 2 C46 C49 CONECT C46 3 S45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C4 C47 C49 CONECT C49 3 S45 C48 H49 CONECT S50 2 C51 C54 CONECT C51 3 S50 C52 H51 CONECT C52 3 C10 C51 C53 CONECT C53 3 C52 C54 H53 CONECT C54 3 S50 C53 H54 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H43 1 N43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 END HET BEE 104 HETSYN BEE INHIBITOR BEA409 HETNAM BEE N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VA HETNAM 2 BEE LYL-AMIDO-METHANE] FORMUL BEE C40 H50 N4 O8 S2 RESIDUE BEF 4 CONECT BE 3 F1 F2 F3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE END HET BEF 4 HETNAM BEF BERYLLIUM TRIFLUORIDE ION FORMUL BEF Be1 F3 1- RESIDUE BEG 87 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 H061 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 H081 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C07 C11 H121 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C23 4 C01 O22 H231 H232 CONECT O22 2 C23 C18 CONECT C15 4 O14 C16 C25 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 O24 C18 H171 CONECT O24 2 C17 H241 CONECT C18 4 O22 C17 C19 H181 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C38 H211 CONECT C25 3 C15 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 H271 CONECT C28 4 N27 C29 C34 H281 CONECT C29 3 C28 C30 C31 CONECT C30 3 C29 C36 C37 CONECT C31 3 C29 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C36 H331 CONECT C34 4 C28 O35 C37 H341 CONECT O35 2 C34 H351 CONECT C36 3 C30 C33 H361 CONECT C37 4 C30 C34 H371 H372 CONECT C38 4 N21 C39 C44 H381 CONECT C39 3 C38 C40 C41 CONECT C40 3 C39 C46 C47 CONECT C41 3 C39 C42 H411 CONECT C42 3 C41 C43 H421 CONECT C43 3 C42 C46 H431 CONECT C44 4 C38 O45 C47 H441 CONECT O45 2 C44 H451 CONECT C46 3 C40 C43 H461 CONECT C47 4 C40 C44 H471 H472 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H061 1 C06 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H241 1 O24 CONECT H181 1 C18 CONECT H211 1 N21 CONECT H271 1 N27 CONECT H281 1 C28 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 O35 CONECT H361 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H411 1 C41 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H441 1 C44 CONECT H451 1 O45 CONECT H461 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 END HET BEG 87 HETSYN BEG INHIBITOR BEA425 HETNAM BEG 2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDR HETNAM 2 BEG OXY-INDAN-1-YL)-AMIDE] FORMUL BEG C38 H40 N2 O7 RESIDUE BEH 83 CONECT C01 4 O02 C03 C31 H011 CONECT O02 2 C01 H021 CONECT C03 4 C01 O04 C12 H031 CONECT O04 2 C03 C05 CONECT C05 4 O04 C06 H051 H052 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H071 CONECT C08 3 C07 C09 H081 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C06 C10 H111 CONECT C12 3 C03 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 H141 CONECT C15 4 N14 C16 C23 H151 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C16 C20 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C15 C22 O24 H231 CONECT O24 2 C23 H241 CONECT C31 4 C01 O32 C33 H311 CONECT O32 2 C31 H321 CONECT C33 4 C31 O34 C42 H331 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C36 C40 H411 CONECT C42 3 C33 O43 N44 CONECT O43 1 C42 CONECT N44 3 C42 C45 H441 CONECT C45 4 N44 C46 H451 H452 CONECT C46 3 C45 C47 C51 CONECT C47 3 C46 C48 H471 CONECT C48 3 C47 C49 H481 CONECT C49 3 C48 C50 H491 CONECT C50 3 C49 C51 H501 CONECT C51 3 C46 C50 H511 CONECT H011 1 C01 CONECT H021 1 O02 CONECT H031 1 C03 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H141 1 N14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H241 1 O24 CONECT H311 1 C31 CONECT H321 1 O32 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 CONECT H441 1 N44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H481 1 C48 CONECT H491 1 C49 CONECT H501 1 C50 CONECT H511 1 C51 END HET BEH 83 HETSYN BEH INHIBITOR BEA435 HETNAM BEH 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID BENZYLAM HETNAM 2 BEH IDE (2-HYDROXY-INDAN-1-YL)-AMIDE FORMUL BEH C36 H38 N2 O7 RESIDUE BEI 96 CONECT C34 3 C35 C39 C33 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT C40 3 C41 C45 C30 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT C30 4 C40 O29 H301 H302 CONECT O29 2 C30 C5 CONECT C5 4 O29 C4 C6 H5 CONECT C4 4 C5 C3 O28 H4 CONECT C3 4 C4 C2 O27 H3 CONECT C2 4 C3 C1 O32 H2 CONECT C1 3 C2 O17 N18 CONECT O17 1 C1 CONECT N18 3 C1 C19 H18 CONECT C19 4 N18 C20 C23 H19 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C46 H221 H222 CONECT C46 4 C22 H461 H462 H463 CONECT C23 3 C19 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 H25 CONECT C26 4 N25 H261 H262 H263 CONECT O32 2 C2 C33 CONECT C33 4 C34 O32 H331 H332 CONECT O27 2 C3 H27 CONECT O28 2 C4 H28 CONECT C6 3 C5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H8 CONECT C9 4 N8 C10 C13 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 C47 H121 H122 CONECT C47 4 C12 H471 H472 H473 CONECT C13 3 C9 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 H161 H162 H163 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H27 1 O27 CONECT H28 1 O28 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET BEI 96 HETSYN BEI INHIBITOR BEA322 HETNAM BEI N,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO-MET HETNAM 2 BEI HANE] FORMUL BEI C34 H50 N4 O8 RESIDUE BEJ 108 CONECT C01 3 C02 C06 C31 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 C45 CONECT C05 3 C04 C06 H5 CONECT C06 3 C01 C05 H6 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 H8 CONECT C09 3 C08 C10 H9 CONECT C10 3 C09 C11 C51 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C34 H15 CONECT C16 4 C15 C17 O33 H16 CONECT C17 4 C16 C18 O32 H17 CONECT C18 4 C17 C19 O30 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 C26 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 3 C22 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 H291 H292 H293 CONECT O30 2 C18 C31 CONECT C31 4 C01 O30 H311 H312 CONECT O32 2 C17 H32 CONECT O33 2 C16 H33 CONECT C34 3 C15 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 C41 H37 CONECT C38 4 C37 C39 C40 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT C41 3 C37 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 H43 CONECT C44 4 N43 H441 H442 H443 CONECT C45 3 C04 C46 C50 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 N49 H48 CONECT N49 2 C48 C50 CONECT C50 3 C45 N49 H50 CONECT C51 3 C10 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 N55 H54 CONECT N55 2 C54 C56 CONECT C56 3 C51 N55 H56 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H8 1 C08 CONECT H9 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H43 1 N43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H56 1 C56 END HET BEJ 108 HETSYN BEJ INHIBITOR BEA428 HETNAM BEJ N,N-[2,5-O-[DI-4-PYRIDIN-3-YL-BENZYL]-GLUCARYL]-DI-[VAL HETNAM 2 BEJ YL-AMIDO-METHANE] FORMUL BEJ C42 H52 N6 O8 RESIDUE BEK 20 CONECT C1 3 O N C2 CONECT O 1 C1 CONECT N 3 C1 HN1 HN2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 F3 C4 CONECT C7 3 C2 F7 C6 CONECT F3 1 C3 CONECT F7 1 C7 CONECT C4 3 C3 C5 F4 CONECT C6 3 C7 C5 F6 CONECT C5 3 C4 C6 O5 CONECT F4 1 C4 CONECT F6 1 C6 CONECT O5 2 C5 C8 CONECT C8 4 O5 H81 H82 H83 CONECT HN1 1 N CONECT HN2 1 N CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET BEK 20 HETNAM BEK 2,3,5,6-TETRAFLUORO-4-METHOXY-BENZAMIDE FORMUL BEK C8 H5 F4 N1 O2 RESIDUE BEL 41 CONECT O1 1 N1 CONECT N1 3 O1 O2 C1 CONECT O2 1 N1 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N4 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N2 CONECT N2 3 C6 C7 C9 CONECT C7 4 N2 C8 H71 H72 CONECT C8 4 C7 BR1 H81 H82 CONECT BR1 1 C8 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 C9 BR2 H101 H102 CONECT BR2 1 C10 CONECT C11 3 C4 O3 N3 CONECT O3 1 C11 CONECT N3 3 C11 C12 HN3 CONECT C12 4 N3 C13 H121 H122 CONECT C13 3 C12 O4 C14 CONECT O4 1 C13 CONECT C14 3 C13 O5 H14 CONECT O5 1 C14 CONECT N4 3 C3 O6 O7 CONECT O6 1 N4 CONECT O7 1 N4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN3 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 END HET BEL 41 HETNAM BEL 2,4-DINITRO,5-[BIS(2-BROMOETHYL)AMINO]-N-(2',3'-DIOXOPR HETNAM 2 BEL OPYL)BENZAMIDE FORMUL BEL C14 H14 Br2 N4 O7 RESIDUE BEM 23 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 2 C6 HOA CONECT O6B 1 C6 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HOA 1 O6A END HET BEM 23 HETSYN BEM (2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic HETSYN 2 BEM acid HETNAM BEM beta-D-mannuronic acid FORMUL BEM C6 H10 O7 RESIDUE BEN 17 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 N1 N2 CONECT N1 2 C HN1 CONECT N2 3 C HN21 HN22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET BEN 17 HETNAM BEN BENZAMIDINE FORMUL BEN C7 H8 N2 RESIDUE BEO 12 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 H41 H42 H43 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET BEO 12 HETNAM BEO BUTENOIC ACID FORMUL BEO C4 H6 O2 RESIDUE BEP 61 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 N2 H21 CONECT C3 4 C2 N3 H31 H32 CONECT O1 2 C1 C4 CONECT N2 3 C2 C8 C11 CONECT N3 3 C3 C12 C19 CONECT C4 4 O1 C5 H41 H42 CONECT C5 4 C4 C6 C7 H51 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N2 C10 H111 H112 CONECT C12 4 N3 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C13 C17 H181 CONECT C19 3 N3 C20 C24 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C19 C23 H241 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 END HET BEP 61 HETSYN BEP BEPRIDIL HETNAM BEP 1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE FORMUL BEP C24 H34 N2 O1 RESIDUE BEQ 62 CONECT N1 4 CB CG CD C1 CONECT CB 4 N1 HB1 HB2 HB3 CONECT CG 4 N1 HG1 HG2 HG3 CONECT CD 4 N1 CE HD1 HD2 CONECT CE 3 CD OE1 OE2 CONECT OE1 1 CE CONECT OE2 1 CE CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N2 H31 H32 CONECT N2 3 C3 C4 HN2 CONECT C4 3 N2 O C5 CONECT O 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET BEQ 62 HETSYN BEQ N-[3-(DODECANOYLAMINO)PROPYL]-N,N-DIMETHYLGLYCINATE, CO HETSYN 2 BEQ COAMIDOPROPYLBETAINE HETNAM BEQ N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXODODECYL)AMINO]- HETNAM 2 BEQ 1-PROPANAMINIUM INNER SALT FORMUL BEQ C19 H38 N2 O3 RESIDUE BER 43 CONECT C1 3 C2 N1 C3 CONECT C2 3 C1 C4 C5 CONECT N1 3 C1 C6 C7 CONECT C3 3 C1 C8 H31 CONECT C4 3 C2 C9 C10 CONECT C5 3 C2 C11 H51 CONECT C6 3 N1 C12 H61 CONECT C7 4 N1 C10 H71 H72 CONECT C8 3 C3 C12 C13 CONECT C9 3 C4 C14 H91 CONECT C10 4 C4 C7 H101 H102 CONECT C11 3 C5 C14 O1 CONECT C12 3 C6 C8 C15 CONECT C13 3 C8 C16 H131 CONECT C14 3 C9 C11 O2 CONECT O1 2 C11 C17 CONECT C15 3 C12 C18 O3 CONECT C16 3 C13 C18 H161 CONECT O2 2 C14 C17 CONECT C17 4 O1 O2 H171 H172 CONECT C18 3 C15 C16 O4 CONECT O3 2 C15 C19 CONECT O4 2 C18 C20 CONECT C19 4 O3 H191 H192 H193 CONECT C20 4 O4 H201 H202 H203 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BER 43 HETNAM BER BERBERINE FORMUL BER C20 H18 N1 O4 1+ RESIDUE BES 46 CONECT N2 3 C1 HN21 HN22 CONECT C1 4 N2 C6 C2 H1 CONECT C6 4 C1 C7 H61 H62 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C12 3 C7 C11 H12 CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 3 C2 O3 N1 CONECT O3 1 C3 CONECT N1 3 C3 C4 HN CONECT C4 4 N1 C13 C5 H4 CONECT C13 4 C4 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C5 3 C4 O1 O4 CONECT O1 2 C5 HO1 CONECT O4 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN 1 N1 CONECT H4 1 C4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HO1 1 O1 END HET BES 46 HETSYN BES BESTATIN HETNAM BES 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PE HETNAM 2 BES NTANOIC ACID FORMUL BES C16 H24 N2 O4 RESIDUE BET 20 CONECT N 4 CA C1 C2 C3 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C1 4 N H11 H12 H13 CONECT C2 4 N H21 H22 H23 CONECT C3 4 N H31 H32 H33 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET BET 20 HETNAM BET TRIMETHYL GLYCINE FORMUL BET C5 H12 N1 O2 1+ RESIDUE BEU 31 CONECT C' 4 O1' C1 H'C1 H'C2 CONECT O1' 2 C' H1' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 H3N1 H3N2 CONECT C4 4 C3 N4 C5 H4 CONECT N4 3 C4 C4' HA CONECT C4' 3 N4 O4' CM4 CONECT O4' 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HB CONECT C6 4 C1 C5 O4 H6 CONECT O4 2 C6 HC CONECT H'C1 1 C' CONECT H'C2 1 C' CONECT H1' 1 O1' CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT H4 1 C4 CONECT HA 1 N4 CONECT H5 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HB 1 O5 CONECT HC 1 O4 END HET BEU 31 HETSYN BEU 2-ACETYLAMINO-2-DEOXY-1-EPIVALIENAMINE HETNAM BEU N-[(1S,2R,5R,6R)-2-AMINO-5,6-DIHYDROXY-4-(HYDROXYMETHYL HETNAM 2 BEU )CYCLOHEX-3-EN-1-YL]ACETAMIDE FORMUL BEU C9 H16 N2 O4 RESIDUE BEV 17 CONECT N1 3 S2 HN1 HN1A CONECT C6 3 N5 N7 S10 CONECT C8 4 N7 C9 H8 H8A CONECT S2 4 N1 O3 O4 N5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N5 2 C6 S2 CONECT N7 3 C6 C8 HN7 CONECT C9 4 C8 S10 H9 H9A CONECT S10 2 C6 C9 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H9A 1 C9 END HET BEV 17 HETNAM BEV N-[(2Z)-1,3-thiazolidin-2-ylidene]sulfamide FORMUL BEV C3 H7 N3 O2 S2 RESIDUE BEW 14 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT N2 3 O8 C3 C1 CONECT O8 2 N2 HO8 CONECT C3 3 C4 N2 H3 CONECT C1 3 C6 N2 S7 CONECT S7 2 C1 HS7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT HS7 1 S7 END HET BEW 14 HETNAM BEW 1-hydroxy-2-sulfanylpyridinium FORMUL BEW C5 H6 N1 O1 S1 1+ RESIDUE BEX 43 CONECT C4 3 C5 N11 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 O9 CONECT C8 4 O7 H8 H8A H8B CONECT C10 4 O9 H10 H10A H10B CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C19 C23 H24 CONECT O7 2 C8 C1 CONECT C1 3 C6 O7 C2 CONECT O9 2 C6 C10 CONECT N11 3 C4 C12 HN11 CONECT C12 4 N11 N13 O18 H12 CONECT N13 3 C12 S14 HN13 CONECT S14 4 N13 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT O18 2 C12 C19 CONECT C19 3 C20 C24 O18 CONECT C23 3 C22 C24 H23 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT HN13 1 N13 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H23 1 C23 CONECT H3 1 C3 CONECT H2 1 C2 END HET BEX 43 HETNAM BEX N-[(R)-[(3,4-dimethoxyphenyl)amino](phenoxy)methyl]sulf HETNAM 2 BEX amide FORMUL BEX C15 H19 N3 O5 S1 RESIDUE BEY 49 CONECT O3 2 P H23 CONECT P 4 O3 O4 C19 C17 CONECT O4 1 P CONECT C19 4 P C18 N H19 CONECT C18 4 C19 C15 H18 H18A CONECT C15 4 C18 C16 H15 H15A CONECT C16 3 C15 C10 C13 CONECT C10 3 C16 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C14 H12 CONECT C14 3 C12 C13 H14 CONECT C13 3 C16 C14 H13 CONECT N 3 C19 HN HNA CONECT C17 4 P C8 H17 H17A CONECT C8 4 C17 C9 C7 H8 CONECT C9 3 C8 O2 O1 CONECT O2 1 C9 CONECT O1 2 C9 H24 CONECT C7 4 C8 C1 H7 H7A CONECT C1 3 C7 C2 C5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C6 H4 CONECT C6 3 C4 C5 H6 CONECT C5 3 C1 C6 H5 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN 1 N CONECT HNA 1 N CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H23 1 O3 CONECT H24 1 O1 END HET BEY 49 HETNAM BEY (2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosp HETNAM 2 BEY horyl]-2-benzylpropanoic acid FORMUL BEY C19 H24 N1 O4 P1 RESIDUE BEZ 15 CONECT C 3 O1 O2 C1 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET BEZ 15 HETNAM BEZ BENZOIC ACID FORMUL BEZ C7 H6 O2 RESIDUE BF0 65 CONECT CBF 4 CBG CBE H1 H2 CONECT CBG 4 CBF CBE H3 H4 CONECT CBE 4 CBF CBG CBD H5 CONECT CBD 4 CBE NAJ H6 H7 CONECT NAJ 3 CBD CAK CAI CONECT CAK 4 NAJ CAL H9 H10 CONECT CAL 4 CAK CAM H11 H12 CONECT CAM 4 CAL CBC CAN CAR CONECT CBC 3 CAM CAB CAG CONECT CAN 4 CAM OAA CAO H13 CONECT OAA 2 CAN CAB CONECT CAB 3 CBC OAA CAC CONECT CAC 3 CAB OAD CAE CONECT OAD 2 CAC H14 CONECT CAE 3 CAC CAF H15 CONECT CAF 3 CAE CAG H16 CONECT CAG 3 CBC CAF CAH CONECT CAH 4 CAG CAI H17 H18 CONECT CAI 4 NAJ CAH CAR H19 CONECT CAR 4 CAM CAI OAS CAQ CONECT OAS 2 CAR H20 CONECT CAQ 4 CAR CAP H21 H22 CONECT CAP 4 CAQ CAO H23 H24 CONECT CAO 4 CAN CAP NAT H25 CONECT NAT 3 CAO CAU H26 CONECT CAU 3 NAT OAV CAW CONECT OAV 1 CAU CONECT CAW 4 CAU CAX H27 H28 CONECT CAX 4 CAW CAY H29 H30 CONECT CAY 3 CAX OAZ OBA CONECT OAZ 1 CAY CONECT OBA 2 CAY CBB CONECT CBB 4 OBA H31 H32 H33 CONECT H1 1 CBF CONECT H2 1 CBF CONECT H3 1 CBG CONECT H4 1 CBG CONECT H5 1 CBE CONECT H6 1 CBD CONECT H7 1 CBD CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAL CONECT H12 1 CAL CONECT H13 1 CAN CONECT H14 1 OAD CONECT H15 1 CAE CONECT H16 1 CAF CONECT H17 1 CAH CONECT H18 1 CAH CONECT H19 1 CAI CONECT H20 1 OAS CONECT H21 1 CAQ CONECT H22 1 CAQ CONECT H23 1 CAP CONECT H24 1 CAP CONECT H25 1 CAO CONECT H26 1 NAT CONECT H27 1 CAW CONECT H28 1 CAW CONECT H29 1 CAX CONECT H30 1 CAX CONECT H31 1 CBB CONECT H32 1 CBB CONECT H33 1 CBB END HET BF0 65 HETSYN BF0 beta-funaltrexamine, bound form HETNAM BF0 methyl 4-{[(5beta,6alpha)-17-(cyclopropylmethyl)-3,14-d HETNAM 2 BF0 ihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobutanoate FORMUL BF0 C25 H32 N2 O6 RESIDUE BF2 3 CONECT BE 2 F1 F2 CONECT F1 1 BE CONECT F2 1 BE END HET BF2 3 HETNAM BF2 BERYLLIUM DIFLUORIDE FORMUL BF2 Be1 F2 RESIDUE BF3 31 CONECT OAA 1 CAR CONECT OAB 1 CAS CONECT OAC 2 CAM HOAC CONECT OAD 2 CAN HOAD CONECT FAE 1 CAP CONECT CLA 1 CAO CONECT CAG 3 CAH CAJ HAG CONECT CAH 3 CAG CAO HAH CONECT CAI 3 CAK CAM HAI CONECT CAJ 3 CAG CAQ HAJ CONECT CAK 3 CAI CAT HAK CONECT CAL 4 CAQ NAV HAL HALA CONECT CAM 3 OAC CAI CAN CONECT CAN 3 OAD CAM CAU CONECT CAO 3 CLA CAH CAP CONECT CAP 3 FAE CAO CAQ CONECT CAQ 3 CAJ CAL CAP CONECT CAR 3 OAA CAT NAV CONECT CAS 3 OAB CAU NAV CONECT CAT 3 CAK CAR CAU CONECT CAU 3 CAN CAS CAT CONECT NAV 3 CAL CAR CAS CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET BF3 31 HETNAM BF3 2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole- HETNAM 2 BF3 1,3(2H)-dione FORMUL BF3 C15 H9 Cl1 F1 N1 O4 RESIDUE BF4 5 CONECT BE 4 F1 F2 F3 F4 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT F4 1 BE END HET BF4 5 HETNAM BF4 BERYLLIUM TETRAFLUORIDE ION FORMUL BF4 Be1 F4 2- RESIDUE BF5 46 CONECT C1 3 F1 C2 C4 CONECT F1 1 C1 CONECT N1 3 C2 C13 C16 CONECT O1 2 C3 C5 CONECT C2 3 C1 N1 C3 CONECT N2 3 C6 C9 C10 CONECT O2 2 C12 HO2 CONECT C3 3 O1 C2 C9 CONECT N3 3 N4 C14 C15 CONECT O3 1 C17 CONECT C4 4 C1 C8 H4 H4A CONECT N4 3 N3 HN4 HN4A CONECT O4 1 C17 CONECT C5 4 O1 C6 H5 H5A CONECT C6 4 N2 C5 C7 H6 CONECT C7 4 C6 H7 H7A H7B CONECT C8 3 C4 C9 C12 CONECT C9 3 N2 C3 C8 CONECT C10 3 N2 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 O2 C8 C11 CONECT C13 4 N1 C14 H13 H13A CONECT C14 4 N3 C13 H14 H14A CONECT C15 4 N3 C16 H15 H15A CONECT C16 4 N1 C15 H16 H16A CONECT C17 3 O3 O4 C11 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 END HET BF5 46 HETNAM BF5 (3S)-10-(4-AMINOPIPERAZIN-1-YL)-9-FLUORO-7-HYDROXY-3-ME HETNAM 2 BF5 THYL-2,3-DIHYDRO-8H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-C HETNAM 3 BF5 ARBOXYLATE FORMUL BF5 C17 H20 F1 N4 O4 RESIDUE BFA 40 CONECT BR 1 C5 CONECT C4 3 C3 C12 CD1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C11 H1 CONECT N9 2 C11 C13 CONECT C8 3 C7 C13 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 BR C6 C14 CONECT C12 3 C4 C11 N10 CONECT C11 3 C1 N9 C12 CONECT C13 3 N9 C8 C14 CONECT C14 3 C5 C13 N10 CONECT N10 2 C12 C14 CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HN1 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 3 CD3 CD7 CD8 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HN1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET BFA 40 HETNAM BFA 9-BROMO-PHENAZINE-1-CARBOXYLIC ACID (2-DIMETHYLAMINO-ET HETNAM 2 BFA HYL)-AMIDE FORMUL BFA C17 H17 Br1 N4 O1 RESIDUE BFB 40 CONECT OAE 1 CAU CONECT CAU 3 OAE NAA CAZ CONECT NAA 3 CAU HAA1 HAA2 CONECT CAZ 4 CAU CAO NAS HAZ CONECT CAO 4 CAZ CAM HAO1 HAO2 CONECT CAM 4 CAO CAN HAM1 HAM2 CONECT CAN 4 CAM NAR HAN1 HAN2 CONECT NAR 3 CAN CAV HNAR CONECT CAV 3 NAR CAP NAC CONECT CAP 4 CAV HAP1 HAP2 HAP3 CONECT NAC 2 CAV HNAC CONECT NAS 3 CAZ CAW HNAS CONECT CAW 3 NAS OAF CAX CONECT OAF 1 CAW CONECT CAX 3 CAW CAK CAL CONECT CAK 3 CAX CAI HAK CONECT CAL 3 CAX CAJ HAL CONECT CAJ 3 CAL CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAK CAH HAI CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAZ 1 CAZ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HNAR 1 NAR CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAP3 1 CAP CONECT HNAC 1 NAC CONECT HNAS 1 NAS CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI END HET BFB 40 HETSYN BFB (S)-N-ALPHA-BENZOYL-N5-(2-FLUORO-1-IMINOETHYL)-L-ORNITH HETSYN 2 BFB INE AMIDE HETNAM BFB N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BE HETNAM 2 BFB NZAMIDE FORMUL BFB C14 H20 N4 O2 RESIDUE BFC 44 CONECT C 3 O CA H CONECT O 1 C CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA OB CC HB CONECT OB 2 CB HOB CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CE CG HF1 HF2 CONECT CG 4 CF CH HG1 HG2 CONECT CH 4 CG CI HH1 HH2 CONECT CI 4 CH CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CK CM HL1 HL2 CONECT CM 4 CL HM1 HM2 HM3 CONECT H 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HH1 1 CH CONECT HH2 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL1 1 CL CONECT HL2 1 CL CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET BFC 44 HETNAM BFC (R)-3-HYDROXYTETRADECANAL FORMUL BFC C14 H28 O2 RESIDUE BFD 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG BE CONECT OD2 1 CG CONECT OXT 2 C HXT CONECT BE 4 OD1 F1 F2 F3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET BFD 19 HETNAM BFD ASPARTATE BERYLLIUM TRIFLUORIDE FORMUL BFD C4 H6 Be1 F3 N1 O4 2- RESIDUE BFE 23 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 3 C4 N9 O8 CONECT C10 4 N9 C11 H10 H10A CONECT C2 3 C3 C1 H2 CONECT C3 3 C4 C2 H3 CONECT N9 3 C7 C10 HN9 CONECT C11 4 C10 S12 H11 H11A CONECT S12 2 C11 HS12 CONECT O8 1 C7 CONECT C1 3 C6 C2 H1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HS12 1 S12 CONECT H1 1 C1 END HET BFE 23 HETNAM BFE N-(2-sulfanylethyl)benzamide FORMUL BFE C9 H11 N1 O1 S1 RESIDUE BFF 56 CONECT NAA 3 CAW HNAA HNAB CONECT OAB 1 CAW CONECT OAC 1 CAX CONECT FAD 1 CAZ CONECT FAE 1 CBA CONECT BRAF 1 CAY CONECT CAG 3 CAY CAZ HAG CONECT CAH 3 CAY CBA HAH CONECT CAI 4 CAJ CAM HAI HAIA CONECT CAJ 4 CAI CAN HAJ HAJA CONECT CAK 4 CAL CAO HAK HAKA CONECT CAL 4 CAK CAP HAL HALA CONECT CAM 4 CAI NAS HAM HAMA CONECT CAN 4 CAJ NBF HAN HANA CONECT CAO 4 CAK NBF HAO HAOA CONECT CAP 4 CAL NBF HAP HAPA CONECT CAQ 4 OAU CBC HAQ HAQA CONECT NAR 2 SAV CBB CONECT NAS 3 CAM CAX HNAS CONECT NAT 3 CAX CBD HNAT CONECT OAU 2 CAQ CBB CONECT SAV 2 NAR CBD CONECT CAW 3 NAA OAB CBE CONECT CAX 3 OAC NAS NAT CONECT CAY 3 BRAF CAG CAH CONECT CAZ 3 FAD CAG CBC CONECT CBA 3 FAE CAH CBC CONECT CBB 3 NAR OAU CBE CONECT CBC 3 CAQ CAZ CBA CONECT CBD 3 NAT SAV CBE CONECT CBE 3 CAW CBB CBD CONECT NBF 3 CAN CAO CAP CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAS 1 NAS CONECT HNAT 1 NAT END HET BFF 56 HETSYN BFF 3-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-(pyrrolidin-1 HETSYN 2 BFF -yl)butyl)ureido)isothiazole-4-carboxamide HETNAM BFF 3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1 HETNAM 2 BFF -ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide FORMUL BFF C20 H24 Br1 F2 N5 O3 S1 RESIDUE BFG 39 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 4 C4 C8 C14 H7 CONECT C8 3 C7 C13 C9 CONECT C10 3 C11 C9 H10 CONECT C13 3 C8 C12 H13 CONECT C15 3 C14 N17 O16 CONECT C2 3 C3 C1 H2 CONECT C3 3 C4 C2 H3 CONECT C14 4 C7 C15 H14 H14A CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C18 S20 H19 H19A CONECT S20 2 C19 HS20 CONECT O16 1 C15 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C9 3 C8 C10 H9 CONECT C1 3 C6 C2 H1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HS20 1 S20 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H1 1 C1 END HET BFG 39 HETNAM BFG 3,3-diphenyl-N-(2-sulfanylethyl)propanamide FORMUL BFG C17 H19 N1 O1 S1 RESIDUE BFH 31 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 N5 H4 H4A CONECT N5 3 C4 C6 C17 CONECT C6 3 N5 C7 C18 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C17 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 3 N5 C8 C16 CONECT C18 3 C6 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO20 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO20 1 O20 END HET BFH 31 HETNAM BFH 1-(carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid FORMUL BFH C15 H11 N1 O4 RESIDUE BFI 39 CONECT C2 3 C4 C5 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C2 C7 C8 CONECT C5 3 C2 C6 F9 CONECT C6 3 C3 C5 H6 CONECT C7 3 C3 C4 C11 CONECT C8 4 C4 C18 C22 C39 CONECT F9 1 C5 CONECT C11 3 C7 O16 N17 CONECT O13 1 C22 CONECT N14 3 C21 C39 H14 CONECT O15 1 C21 CONECT O16 1 C11 CONECT N17 3 C11 C22 C23 CONECT C18 4 C8 C21 H181 H182 CONECT C21 3 N14 O15 C18 CONECT C22 3 C8 O13 N17 CONECT C23 4 N17 C25 H231 H232 CONECT C25 3 C23 C28 C29 CONECT C27 3 C30 C31 BR36 CONECT C28 3 C25 C31 H28 CONECT C29 3 C25 C30 F33 CONECT C30 3 C27 C29 H30 CONECT C31 3 C27 C28 H31 CONECT F33 1 C29 CONECT BR36 1 C27 CONECT O37 1 C39 CONECT C39 3 C8 N14 O37 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H14 1 N14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 END HET BFI 39 HETSYN BFI MINALRESTAT HETNAM BFI 2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINO HETNAM 2 BFI LINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE FORMUL BFI C19 H11 Br1 F2 N2 O4 RESIDUE BFL 31 CONECT C1 3 C8 C12 H1 CONECT C2 3 C3 C15 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C13 H4 CONECT C5 4 C6 C7 C9 H5 CONECT C6 3 C5 O1 O2 CONECT C7 4 C5 H71 H72 H73 CONECT C8 3 C1 C9 H8 CONECT C9 3 C5 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C1 C11 C13 CONECT C13 3 C4 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C2 C14 H15 CONECT O1 2 C6 HO1 CONECT O2 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO1 1 O1 END HET BFL 31 HETNAM BFL 2-(1,1'-BIPHENYL-4-YL)PROPANOIC ACID FORMUL BFL C15 H14 O2 RESIDUE BFM 15 CONECT O01 2 C02 H1 CONECT C02 4 O01 C03 C06 C10 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H2 CONECT O05 1 C03 CONECT C06 4 C02 F07 F08 F09 CONECT F07 1 C06 CONECT F08 1 C06 CONECT F09 1 C06 CONECT C10 4 C02 F11 F12 F13 CONECT F11 1 C10 CONECT F12 1 C10 CONECT F13 1 C10 CONECT H1 1 O01 CONECT H2 1 O04 END HET BFM 15 HETNAM BFM 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic HETNAM 2 BFM acid FORMUL BFM C4 H2 F6 O3 RESIDUE BFN 53 CONECT O2 2 C2 HO2 CONECT C1 3 C2 O1A O1B CONECT F1 1 C3 CONECT C2 4 O2 C1 C3 O6 CONECT C3 4 F1 C2 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 N9 H9 H9A CONECT N9 3 C9 C12 HN9 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H11 H11A H11B CONECT C12 3 N9 O12 C13 CONECT O12 1 C12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O1A 2 C1 HO1A CONECT O1B 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO1A 1 O1A END HET BFN 53 HETNAM BFN 5-(acetylamino)-9-(benzoylamino)-3,5,9-trideoxy-3-fluor HETNAM 2 BFN o-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid FORMUL BFN C18 H23 F1 N2 O9 RESIDUE BFO 89 CONECT C1 3 C2 C46 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C40 CONECT C4 4 C3 O5 H4 H4A CONECT O5 2 C4 C6 CONECT C6 3 O5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 HN8 CONECT C9 4 N8 C10 C11 H9 CONECT C10 4 C9 H10 H10A H10B CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 4 N13 C15 C25 H14 CONECT C15 3 C14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 C14 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 N28 H27 H27A CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 O30 C31 CONECT O30 1 C29 CONECT C31 4 C29 O32 C33 H31 CONECT O32 2 C31 HO32 CONECT C33 4 C31 C34 C38 H33 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 C37 H36 H36A CONECT C37 4 C36 H37 H37A H37B CONECT C38 3 C33 O39 H38 CONECT O39 1 C38 CONECT C40 3 C3 C41 H40 CONECT C41 3 C40 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C1 C41 C45 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 CONECT H31 1 C31 CONECT HO32 1 O32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 END HET BFO 89 HETNAM BFO benzyl N-[(naphthalen-2-ylmethoxy)carbonyl]-L-alanyl-N~ HETNAM 2 BFO 5~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-o HETNAM 3 BFO rnithinate FORMUL BFO C35 H43 N3 O8 RESIDUE BFP 34 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET BFP 34 HETNAM BFP BETA FRUCTOSE 1,6-DIPHOSPHATE FORMUL BFP C6 H14 O12 P2 RESIDUE BFQ 42 CONECT P1 4 O2 O3 O5 C7 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O5 1 P1 CONECT C7 4 P1 P8 O14 C16 CONECT P8 4 C7 O9 O10 O12 CONECT O9 1 P8 CONECT O10 2 P8 HO10 CONECT O12 2 P8 HO12 CONECT O14 2 C7 HO14 CONECT C16 4 C7 C19 H161 H162 CONECT C19 4 C16 N22 H191 H192 CONECT N22 3 C19 C23 C39 CONECT C23 4 N22 C26 H231 H232 CONECT C26 4 C23 C29 H261 H262 CONECT C29 4 C26 C32 H291 H292 CONECT C32 4 C29 C35 H321 H322 CONECT C35 4 C32 H351 H352 H353 CONECT C39 4 N22 H391 H392 H393 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO14 1 O14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET BFQ 42 HETSYN BFQ [1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]- HETSYN 2 BFQ PHOSPHONIC ACID HETNAM BFQ IBANDRONATE FORMUL BFQ C9 H23 N1 O7 P2 RESIDUE BFS 33 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 N O CONECT CE1 4 CE2 C1' N HE1 CONECT CE2 4 CE1 HE21 HE22 HE23 CONECT C1' 3 CE1 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' BR4 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N 3 C CE1 HN CONECT O 1 C CONECT O2 2 C2 HO2 CONECT F5 1 C5 CONECT BR4 1 C4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HE1 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN 1 N CONECT HO2 1 O2 END HET BFS 33 HETNAM BFS N-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO SALICYLAMIDE FORMUL BFS C15 H13 Br1 F1 N1 O2 RESIDUE BFT 56 CONECT CM2 4 C2A HM21 HM22 HM23 CONECT N3 3 C2 C4 C7A CONECT C2 3 N3 O5 H2 CONECT S1 2 C5 CB1 CONECT C5 4 S1 C4 C6 H5 CONECT C4 4 N3 C5 CM4 H4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 P1 CONECT N1A 2 C2A C6A CONECT C2A 3 CM2 N1A N3A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 3 C4A H4A1 H4A2 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A CONECT C7A 4 N3 C5A H7A1 H7A2 CONECT P1 4 O7 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O5 1 C2 CONECT CB1 3 S1 OB1 CB2 CONECT OB1 1 CB1 CONECT CB2 3 CB1 CB3 CB7 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB7 HB6 CONECT CB7 3 CB2 CB6 HB7 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4A1 1 N4A CONECT H4A2 1 N4A CONECT H6A 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB7 1 CB7 END HET BFT 56 HETSYN BFT BENFOTIAMINE HETNAM BFT S-BENZOYLTHIAMINE O-MONOPHOSPHATE FORMUL BFT C19 H25 N4 O6 P1 S1 RESIDUE BFU 43 CONECT BR 1 C2 CONECT C2 3 BR C3 C7 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N8 3 C5 C9 HN8 CONECT C9 3 N8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C13 C14 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C12 C13 C15 H14 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 F C18 CONECT F 1 C16 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C15 C20 O22 CONECT O22 2 C21 H22 CONECT C23 3 C20 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 O22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET BFU 43 HETSYN BFU MSC204 HETNAM BFU 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PRO HETNAM 2 BFU PIONYL-PHENYL)-CYCLOPROPYL]-UREA FORMUL BFU C18 H17 Br1 F1 N3 O3 RESIDUE BFX 69 CONECT BR1 1 C2 CONECT C2 3 BR1 C3 C4 CONECT C3 3 C2 O5 C6 CONECT C4 3 C2 C7 H4 CONECT O5 2 C3 C8 CONECT C6 3 C3 C9 H6 CONECT C7 3 C4 C9 H7 CONECT C8 4 O5 C10 H8 H8A CONECT C9 3 C6 C7 F11 CONECT C10 4 C8 C12 H10 H10A CONECT F11 1 C9 CONECT C12 4 C10 C13 H12 H12A CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C18 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C16 C17 C19 CONECT C19 3 C18 C20 C21 CONECT C20 3 C19 C22 C23 CONECT C21 4 C19 C24 H21 H21A CONECT C22 3 C20 O25 N26 CONECT C23 4 C20 N27 H23 H23A CONECT C24 4 C21 N27 H24 H24A CONECT O25 1 C22 CONECT N26 3 C22 C28 C29 CONECT N27 3 C23 C24 HN27 CONECT C28 4 N26 C30 C31 H28 CONECT C29 4 N26 C32 H29 H29A CONECT C30 4 C28 C31 H30 H30A CONECT C31 4 C28 C30 H31 H31A CONECT C32 3 C29 C33 C34 CONECT C33 3 C32 CL35 C36 CONECT C34 3 C32 C37 H34 CONECT CL35 1 C33 CONECT C36 3 C33 C38 H36 CONECT C37 3 C34 C38 H37 CONECT C38 3 C36 C37 H38 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET BFX 69 HETNAM BFX 4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-ch HETNAM 2 BFX lorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3- HETNAM 3 BFX carboxamide FORMUL BFX C31 H31 Br1 Cl1 F1 N2 O2 RESIDUE BFZ 50 CONECT CAT 4 CAS HAT1 HAT2 HAT3 CONECT CAS 4 CAT NAR HAS1 HAS2 CONECT NAR 3 CAS CAW CAQ CONECT CAW 4 NAR CAX HAW1 HAW2 CONECT CAX 4 CAW HAX1 HAX2 HAX3 CONECT CAQ 4 NAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ NAO HAP1 HAP2 CONECT NAO 3 CAP C CAN CONECT C 3 NAO O CA CONECT O 1 C CONECT CA 4 C N HA1C HA2C CONECT N 2 CA CAF CONECT CAN 3 NAO CAV CAM CONECT CAV 3 CAN CAZ HAV CONECT CAZ 3 CAV CAY HAZ CONECT CAY 3 CAZ BR CAU CONECT BR 1 CAY CONECT CAU 3 CAY CAM HAU CONECT CAM 3 CAN CAU CAF CONECT CAF 3 N CAM CAE CONECT CAE 3 CAF CAL CAD CONECT CAL 3 CAE CAK HAL CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAK CAC HAJ CONECT CAC 3 CAJ CAD HAC CONECT CAD 3 CAE CAC FAA CONECT FAA 1 CAD CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT HAV 1 CAV CONECT HAZ 1 CAZ CONECT HAU 1 CAU CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAC 1 CAC END HET BFZ 50 HETSYN BFZ BROMOFLURAZEPAM HETNAM BFZ 7-BROMO-1-[2-(DIETHYLAMINO)ETHYL]-5-(2-FLUOROPHENYL)-1, HETNAM 2 BFZ 3-DIHYDRO-2H-1,4-BENZODIAZEPIN-2-ONE FORMUL BFZ C21 H23 Br1 F1 N3 O1 RESIDUE BG1 41 CONECT N 3 CA HN1 HN2A CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB C5 CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N1 H4 CONECT C5 3 OG C4 O1 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N2 H71 H72 H73 CONECT N1 3 C4 C6 S CONECT N2 3 C7 S HN2 CONECT O1 1 C5 CONECT O2 1 S CONECT O3 1 S CONECT S 4 N1 N2 O2 O3 CONECT OXT 2 C HOXT CONECT HN1 1 N CONECT HN2A 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN2 1 N2 CONECT HOXT 1 OXT END HET BG1 41 HETNAM BG1 O-[(2S)-2-{methyl[(methylamino)sulfonyl]amino}pentanoyl HETNAM 2 BG1 ]-L-serine FORMUL BG1 C10 H21 N3 O6 S1 RESIDUE BG2 33 CONECT BR 1 C8 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 BR N7 N9 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET BG2 33 HETNAM BG2 8-bromoguanosine FORMUL BG2 C10 H12 Br1 N5 O5 RESIDUE BG3 24 CONECT C1 3 C2 O1 O5 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 S1 H5 CONECT C6 4 C3 H61 H62 H63 CONECT O1 1 C1 CONECT N1 3 C2 C5 HN1 CONECT S1 4 C5 O2 O3 O4 CONECT O2 1 S1 CONECT O3 1 S1 CONECT O4 2 S1 HO4 CONECT O5 2 C1 HO5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN1 1 N1 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET BG3 24 HETNAM BG3 3-METHYL-5-SULFO-PYRROLIDINE-2-CARBOXYLIC ACID FORMUL BG3 C6 H11 N1 O5 S1 RESIDUE BG4 26 CONECT C1 3 C2 O1 O3 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 N2 H5 CONECT C6 4 C3 H61 H62 H63 CONECT N1 3 C2 C5 HN1 CONECT O1 2 C1 HO1 CONECT N2 3 C5 O2 C7 CONECT O2 2 N2 HO2 CONECT C7 4 N2 H71 H72 H73 CONECT O3 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET BG4 26 HETNAM BG4 5-(HYDROXY-METHYL-AMINO)-3-METHYL-PYRROLIDINE-2-CARBOXY HETNAM 2 BG4 LIC ACID FORMUL BG4 C7 H14 N2 O3 RESIDUE BG5 23 CONECT C1 3 C2 O1 O3 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 N2 H5 CONECT C6 4 C3 H61 H62 H63 CONECT N1 3 C2 C5 HN1 CONECT O1 2 C1 HO1 CONECT N2 3 C5 O2 HN2 CONECT O2 2 N2 HO2 CONECT O3 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HO2 1 O2 END HET BG5 23 HETNAM BG5 5-HYDROXYAMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID FORMUL BG5 C6 H12 N2 O3 RESIDUE BG6 29 CONECT C1 4 C2 O1 O5 HC1 CONECT C2 4 C1 C3 O2 HC2 CONECT O1 2 C1 HO1 CONECT O5 2 C1 C5 CONECT C3 4 C2 C4 O3 HC3 CONECT O2 2 C2 HO2 CONECT C4 4 C3 C5 O4 HC4 CONECT O3 2 C3 HO3 CONECT C5 4 O5 C4 C6 HC5 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P H1O1 CONECT O2P 2 P H2O2 CONECT O3P 1 P CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO1 1 O1 CONECT HC3 1 C3 CONECT HO2 1 O2 CONECT HC4 1 C4 CONECT HO3 1 O3 CONECT HC5 1 C5 CONECT HO4 1 O4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H1O1 1 O1P CONECT H2O2 1 O2P END HET BG6 29 HETNAM BG6 BETA-D-GLUCOSE-6-PHOSPHATE FORMUL BG6 C6 H13 O9 P1 RESIDUE BGC 24 CONECT C2 4 C3 C1 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C1 4 C2 O1 O5 H1 CONECT O1 2 C1 HA CONECT O2 2 C2 HB CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C5 C1 CONECT O6 2 C6 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1 1 C1 CONECT HA 1 O1 CONECT HB 1 O2 CONECT HC 1 O3 CONECT HD 1 O4 CONECT H6 1 O6 END HET BGC 24 HETNAM BGC BETA-D-GLUCOSE FORMUL BGC C6 H12 O6 RESIDUE BGD 88 CONECT C1 3 O2 C17 N18 CONECT O2 1 C1 CONECT C3 4 C4 C17 H31 H32 CONECT C4 4 C3 C5 H41A H42A CONECT C5 3 C4 O6 O7 CONECT O6 1 C5 CONECT O7 2 C5 H7 CONECT C8 3 O9 C10 N16 CONECT O9 1 C8 CONECT C10 3 C8 C11 C12 CONECT C11 3 C10 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C13 C14 H15 CONECT N16 3 C8 C17 H16 CONECT C17 4 C1 C3 N16 H17 CONECT N18 3 C1 C19 H18 CONECT C19 4 N18 C20 C22 H19 CONECT C20 3 C19 O21 N36 CONECT O21 1 C20 CONECT C22 4 C19 C23 H221 H222 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C28 H25 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C25 C27 C29 CONECT C29 4 C28 F30 F31 P32 CONECT F30 1 C29 CONECT F31 1 C29 CONECT P32 4 C29 O33 O34 O35 CONECT O33 1 P32 CONECT O34 2 P32 H34 CONECT O35 2 P32 H35 CONECT N36 3 C20 C37 H36 CONECT C37 4 N36 C38 C52 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 C40 C42 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C44 H41 CONECT C42 3 C39 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C41 C43 C45 CONECT C45 4 C44 F46 F47 P48 CONECT F46 1 C45 CONECT F47 1 C45 CONECT P48 4 C45 O49 O50 O51 CONECT O49 1 P48 CONECT O50 2 P48 H50 CONECT O51 2 P48 H51 CONECT C52 3 C37 O53 N54 CONECT O53 1 C52 CONECT N54 3 C52 H541 H542 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41A 1 C4 CONECT H42A 1 C4 CONECT H7 1 O7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H17 1 C17 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H34 1 O34 CONECT H35 1 O35 CONECT H36 1 N36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H50 1 O50 CONECT H51 1 O51 CONECT H541 1 N54 CONECT H542 1 N54 END HET BGD 88 HETSYN BGD 4-BENZOYLAMINO-4-{1-{1-CARBAMOYL-2-[4-(DIFLUORO-PHOSPHO HETSYN 2 BGD NO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-2-[4-(DIFLUORO-PHOSP HETSYN 3 BGD HONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-BUTYRIC ACID HETNAM BGD N-BENZOYL-L-GLUTAMYL-[4-PHOSPHONO(DIFLUOROMETHYL)]-L-PH HETNAM 2 BGD ENYLALANINE-[4-PHOSPHONO(DIFLUORO-METHYL)]-L-PHENYLALAN HETNAM 3 BGD INEAMIDE FORMUL BGD C32 H34 F4 N4 O12 P2 RESIDUE BGF 41 CONECT CA 3 CB O1 C1 CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 CB' O1 C1' CONECT O1 2 CA CA' CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N1 N2 CONECT N1 3 C7 HN11 HN12 CONECT N2 3 C7 HN21 HN22 CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C4' N1' N2' CONECT N1' 3 C7' H1'1 H1'2 CONECT N2' 3 C7' H2'1 H2'2 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' END HET BGF 41 HETNAM BGF 2,5-BIS(4-GUANYLPHENYL)FURAN FORMUL BGF C18 H18 N4 O1 2+ RESIDUE BGG 19 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 O12 H71 H72 CONECT O12 2 C7 C14 CONECT C14 3 O12 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H16 1 O16 END HET BGG 19 HETNAM BGG CARBONIC ACID MONOBENZYL ESTER FORMUL BGG C8 H8 O3 RESIDUE BGL 48 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C1' CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 O2 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET BGL 48 HETNAM BGL B-2-OCTYLGLUCOSIDE FORMUL BGL C14 H28 O6 RESIDUE BGM 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 BR CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT BR 1 C8 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET BGM 37 HETNAM BGM 8-BROMO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL BGM C10 H13 Br1 N5 O7 P1 RESIDUE BGN 36 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET BGN 36 HETSYN BGN N-BUTANOYL-GLUCOSAMINE HETNAM BGN N-BUTANOYL-2-AMINO-2-DEOXY-GLUCOPYRANOSIDE FORMUL BGN C10 H19 N1 O6 RESIDUE BGO 60 CONECT C' 3 C1' O1' O3' CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1B CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT C1' 3 C' C2' C6' CONECT O1' 1 C' CONECT O1A 1 PA CONECT C1B 4 N9 C2B O4' H1B CONECT O1B 2 PB HO1B CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' CM' HN2' CONECT O2' 2 C2B HO2' CONECT O2A 2 PA HO2A CONECT C2B 4 C1B O2' C3B H2B CONECT O2B 1 PB CONECT C3' 3 C2' C4' H3' CONECT O3' 2 C' C3B CONECT O3A 2 PA PB CONECT C3B 4 C2B O3' C4B H3B CONECT O3B 2 PB HO3B CONECT C4' 3 C3' C5' H4' CONECT O4' 2 C1B C4B CONECT C4B 4 C3B O4' C5B H4B CONECT C5' 3 C4' C6' H5' CONECT O5' 2 PA C5B CONECT C5B 4 C4B O5' H5B H5BA CONECT C6' 3 C1' C5' H6' CONECT CM' 4 N2' HM' HM'A HM'B CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1B 1 C1B CONECT HO1B 1 O1B CONECT HN2' 1 N2' CONECT HO2' 1 O2' CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT H3' 1 C3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT HM' 1 CM' CONECT HM'A 1 CM' CONECT HM'B 1 CM' END HET BGO 60 HETNAM BGO 3'-O-(N-methylanthraniloyl)guanosine-5'-diphosphate FORMUL BGO C18 H22 N6 O12 P2 RESIDUE BGP 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET BGP 29 HETNAM BGP BETA-GALACTOSE-6-PHOSPHATE FORMUL BGP C6 H13 O9 P1 RESIDUE BGR 39 CONECT P 4 BP O5' OP1 OP2 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT BP 4 P H1BP H2BP H3BP CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H15 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P H16 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H1BP 1 BP CONECT H2BP 1 BP CONECT H3BP 1 BP CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H15 1 O3' CONECT H16 1 OP2 END HET BGR 39 HETNAM BGR [[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy HETNAM 2 BGR -oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide FORMUL BGR C10 H16 B1 N5 O6 P1 1- RESIDUE BGS 32 CONECT C2' 4 S1 CS H2'1 H2'2 CONECT O2' 1 S1 CONECT C5 4 C6 C4 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C2 4 C1 O2 C3 H2 CONECT C4 4 C5 C3 O4 H4 CONECT C1 4 C2 S1 O5 H1 CONECT S1 4 C2' O2' C1 O1' CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 C1 CONECT O6 2 C6 HO6 CONECT CS 4 C2' HS1 HS2 HS3 CONECT O1' 1 S1 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET BGS 32 HETNAM BGS BETA-D-GLUCOPYRANOSYLSULFONYLETHANE FORMUL BGS C8 H16 O7 S1 RESIDUE BGT 32 CONECT CB 4 CG CA HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE21 HE22 CONECT CT 4 C1 C2 C3 OXT CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 CT C CONECT N 3 CA HN1 HN2 CONECT CA 4 CB C N HA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA END HET BGT 32 HETSYN BGT GLUTAMINE T-BUTYL ESTER HETNAM BGT TERT-BUTYL D-ALPHA-GLUTAMINATE FORMUL BGT C9 H18 N2 O3 RESIDUE BGU 24 CONECT N2 3 C3 C1 HN2 CONECT C3 3 N2 C7 C4 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 3 C8 C15 N13 CONECT C15 3 C14 C4 H15 CONECT C4 3 C3 C15 N5 CONECT N5 2 C4 C1 CONECT C1 3 N2 N5 N6 CONECT N6 3 C1 HN61 HN62 CONECT N13 2 C14 C12 CONECT C12 3 N13 N16 N11 CONECT N16 3 C12 H161 H162 CONECT N11 3 C12 C9 HN11 CONECT C9 3 C8 N11 O10 CONECT O10 1 C9 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H15 1 C15 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H161 1 N16 CONECT H162 1 N16 CONECT HN11 1 N11 END HET BGU 24 HETSYN BGU 2-Amino-lin-Benzogunaine HETNAM BGU 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-o HETNAM 2 BGU ne FORMUL BGU C9 H8 N6 O1 RESIDUE BGV 42 CONECT CAA 3 CAN HAA HAAA CONECT CAB 4 CAM HAB HABA HABB CONECT CAC 4 CAQ HAC HACA HACB CONECT CAD 4 CAV HAD HADA HADB CONECT OAE 1 CAM CONECT OAF 1 CAO CONECT OAG 1 CAP CONECT CAH 3 CAI CAO HAH CONECT CAI 3 CAH CAS HAI CONECT CAJ 4 CAQ CAR HAJ HAJA CONECT OAK 2 CAM CAT CONECT OAL 2 CAP CAR CONECT CAM 3 CAB OAE OAK CONECT CAN 3 CAA CAP CAU CONECT CAO 3 OAF CAH CAV CONECT CAP 3 OAG OAL CAN CONECT CAQ 4 CAC CAJ CAS HAQ CONECT CAR 4 CAJ OAL CAU HAR CONECT CAS 4 CAI CAQ CAV HAS CONECT CAT 4 OAK CAU CAV HAT CONECT CAU 4 CAN CAR CAT HAU CONECT CAV 4 CAD CAO CAS CAT CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA END HET BGV 42 HETSYN BGV bigelovin HETNAM BGV (3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5 HETNAM 2 BGV -dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]f HETNAM 3 BGV uran-4-yl acetate FORMUL BGV C17 H20 O5 RESIDUE BGX 18 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N1 HC2 CONECT C3 4 C2 C4 C6 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 N1 HC5 CONECT C6 4 C3 HC61 HC62 HC63 CONECT O1 1 C1 CONECT N1 3 C2 C5 HN1 CONECT O2 2 C1 HO2 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HN1 1 N1 CONECT HO2 1 O2 END HET BGX 18 HETNAM BGX 4-METHYL-PYRROLINE-5-CARBOXYLIC ACID FORMUL BGX C6 H9 N1 O2 RESIDUE BH0 73 CONECT C1 4 C2 C9 N3 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H44 CONECT C5 3 C4 C6 H55 CONECT C6 3 C5 C7 H66 CONECT C7 3 C6 C8 H77 CONECT C8 3 C3 C7 H88 CONECT C9 4 C1 O1 C10 H99 CONECT O1 2 C9 HO3 CONECT C10 4 C9 N1 H101 H102 CONECT N1 3 C10 S1 N2 CONECT S1 4 N1 O2 C12 O8 CONECT O2 1 S1 CONECT N2 3 N1 C11 C15 CONECT N3 3 C1 C11 C14 CONECT C11 3 N2 N3 O3 CONECT O3 1 C11 CONECT C14 4 N3 C22 H141 H142 CONECT C15 4 N2 C28 H151 H152 CONECT C12 3 S1 C31 C32 CONECT C17 3 C18 C22 H117 CONECT C18 3 C17 C19 H118 CONECT C19 3 C18 C20 O4 CONECT C20 3 C19 C21 H220 CONECT C21 3 C20 C22 H221 CONECT C22 3 C14 C17 C21 CONECT C23 3 C24 C28 H223 CONECT C24 3 C23 C25 H224 CONECT C25 3 C24 C26 O5 CONECT C26 3 C25 C27 H226 CONECT C27 3 C26 C28 H227 CONECT C28 3 C15 C23 C27 CONECT O4 2 C19 HO2 CONECT O5 2 C25 HO1 CONECT C31 3 C12 C33 H331 CONECT C32 3 C12 C34 H332 CONECT O8 1 S1 CONECT C33 3 C31 C13 C16 CONECT C34 3 C32 C13 H334 CONECT C13 3 C33 C34 H113 CONECT C16 2 C33 N4 CONECT N4 1 C16 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H44 1 C4 CONECT H55 1 C5 CONECT H66 1 C6 CONECT H77 1 C7 CONECT H88 1 C8 CONECT H99 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H117 1 C17 CONECT H118 1 C18 CONECT H220 1 C20 CONECT H221 1 C21 CONECT H223 1 C23 CONECT H224 1 C24 CONECT H226 1 C26 CONECT H227 1 C27 CONECT H331 1 C31 CONECT H332 1 C32 CONECT H334 1 C34 CONECT H113 1 C13 CONECT HO1 1 O5 CONECT HO2 1 O4 CONECT HO3 1 O1 END HET BH0 73 HETNAM BH0 3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO HETNAM 2 BH0 -[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE FORMUL BH0 C32 H30 N4 O6 S1 RESIDUE BH1 143 CONECT O1D 1 CGD CONECT CGD 3 O1D O2D CBD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT CBD 4 CGD CHA CAD HBD CONECT CHA 3 CBD C4D C1A CONECT C4D 3 CHA C3D ND CONECT C3D 3 C4D CAD C2D CONECT CAD 3 CBD C3D OBD CONECT OBD 1 CAD CONECT C2D 3 C3D CMD C1D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C1D 3 C2D ND CHD CONECT ND 3 C4D C1D HD CONECT CHD 3 C1D C4C HHD CONECT C4C 3 CHD C3C NC CONECT C3C 4 C4C CAC C2C H3C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT C2C 4 C3C CMC C1C H2C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C1C 3 C2C NC CHC CONECT NC 3 C4C C1C HC CONECT CHC 3 C1C C4B HHC CONECT C4B 3 CHC C3B NB CONECT C3B 3 C4B CAB C2B CONECT CAB 3 C3B CBB OBB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT OBB 1 CAB CONECT C2B 3 C3B CMB C1B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C1B 3 C2B NB CHB CONECT NB 3 C4B C1B HB CONECT CHB 3 C1B C4A HHB CONECT C4A 3 CHB C3A NA CONECT C3A 4 C4A CMA C2A H3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C2A 4 C3A C1A CAA H2A CONECT C1A 3 CHA C2A NA CONECT NA 3 C4A C1A HA CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT C1 4 O2A C2 H1C1 H1C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT C5 4 C3 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT HBD 1 CBD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HD 1 ND CONECT HHD 1 CHD CONECT H3C 1 C3C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT H2C 1 C2C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HC 1 NC CONECT HHC 1 CHC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HB 1 NB CONECT HHB 1 CHB CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT H2A 1 C2A CONECT HA 1 NA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BH1 143 HETNAM BH1 BACTERIOPHEOPHYTIN FORMUL BH1 C55 H78 N4 O6 RESIDUE BH2 17 CONECT C 3 O CA OXT CONECT N 3 CA H1N HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT HA 1 CA CONECT HB 1 CB CONECT H1N 1 N CONECT HOB 1 OB CONECT OXT 2 C HXT CONECT HN 1 N CONECT HOD1 1 OD1 CONECT HXT 1 OXT END HET BH2 17 HETNAM BH2 (3R)-3-hydroxy-L-aspartic acid FORMUL BH2 C4 H7 N1 O5 RESIDUE BH3 70 CONECT OAD 2 PBC H1 CONECT PBC 4 OAD OAE OAB CAZ CONECT OAE 1 PBC CONECT OAB 1 PBC CONECT CAZ 4 PBC PBD CAY H3 CONECT PBD 4 CAZ OAF OAG OAC CONECT OAF 2 PBD H4 CONECT OAG 2 PBD H5 CONECT OAC 1 PBD CONECT CAY 4 CAZ NBB H6 H7 CONECT NBB 3 CAY CAJ CAI CONECT CAJ 3 NBB NBA H8 CONECT CAI 3 NBB CAH H9 CONECT CAH 3 CAI NBA H10 CONECT NBA 3 CAJ CAH CAX CONECT CAX 4 NBA CAW H11 H12 CONECT CAW 4 CAX CAV H13 H14 CONECT CAV 4 CAW CAU H15 H16 CONECT CAU 4 CAV CAT H17 H18 CONECT CAT 4 CAU CAS H19 H20 CONECT CAS 4 CAT CAR H21 H22 CONECT CAR 4 CAS CAQ H23 H24 CONECT CAQ 4 CAR CAP H25 H26 CONECT CAP 4 CAQ CAO H27 H28 CONECT CAO 4 CAP CAN H29 H30 CONECT CAN 4 CAO CAM H31 H32 CONECT CAM 4 CAN CAL H33 H34 CONECT CAL 4 CAM CAK H35 H36 CONECT CAK 4 CAL CAA H37 H38 CONECT CAA 4 CAK H39 H40 H41 CONECT H1 1 OAD CONECT H3 1 CAZ CONECT H4 1 OAF CONECT H5 1 OAG CONECT H6 1 CAY CONECT H7 1 CAY CONECT H8 1 CAJ CONECT H9 1 CAI CONECT H10 1 CAH CONECT H11 1 CAX CONECT H12 1 CAX CONECT H13 1 CAW CONECT H14 1 CAW CONECT H15 1 CAV CONECT H16 1 CAV CONECT H17 1 CAU CONECT H18 1 CAU CONECT H19 1 CAT CONECT H20 1 CAT CONECT H21 1 CAS CONECT H22 1 CAS CONECT H23 1 CAR CONECT H24 1 CAR CONECT H25 1 CAQ CONECT H26 1 CAQ CONECT H27 1 CAP CONECT H28 1 CAP CONECT H29 1 CAO CONECT H30 1 CAO CONECT H31 1 CAN CONECT H32 1 CAN CONECT H33 1 CAM CONECT H34 1 CAM CONECT H35 1 CAL CONECT H36 1 CAL CONECT H37 1 CAK CONECT H38 1 CAK CONECT H39 1 CAA CONECT H40 1 CAA CONECT H41 1 CAA END HET BH3 70 HETNAM BH3 hydrogen [(1R)-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)- HETNAM 2 BH3 1-phosphonoethyl]phosphonate FORMUL BH3 C20 H40 N2 O6 P2 RESIDUE BH4 32 CONECT N1 2 C2 C10 CONECT C2 3 N1 N3 N11 CONECT N8 3 C7 C10 HN8 CONECT C7 4 N8 C6 H71 H72 CONECT C6 4 C7 N5 C13 H6 CONECT N5 3 C6 C9 HN5 CONECT C4 3 N3 C9 O12 CONECT N3 3 C2 C4 HN3 CONECT C10 3 N1 N8 C9 CONECT C9 3 N5 C4 C10 CONECT C17 4 C15 H171 H172 H173 CONECT O16 2 C15 H16 CONECT C15 4 C17 O16 C13 H15 CONECT N11 3 C2 H111 H112 CONECT O12 1 C4 CONECT C13 4 C6 C15 O14 H13 CONECT O14 2 C13 H14 CONECT HN8 1 N8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT HN5 1 N5 CONECT HN3 1 N3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H16 1 O16 CONECT H15 1 C15 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H13 1 C13 CONECT H14 1 O14 END HET BH4 32 HETNAM BH4 (6R,1'R,2'S)-5,6,7,8 TETRAHYDROBIOPTERIN FORMUL BH4 C9 H15 N5 O3 RESIDUE BH5 71 CONECT OAE 1 PBD CONECT PBD 4 OAE OAF OAB CBC CONECT OAF 2 PBD H1 CONECT OAB 2 PBD H2 CONECT CBC 4 PBD PBE OAD CAZ CONECT PBE 4 CBC OAG OAH OAC CONECT OAG 1 PBE CONECT OAH 2 PBE H4 CONECT OAC 1 PBE CONECT OAD 2 CBC H5 CONECT CAZ 4 CBC NBB H6 H7 CONECT NBB 3 CAZ CAK CAJ CONECT CAK 3 NBB NBA H8 CONECT CAJ 3 NBB CAI H9 CONECT CAI 3 CAJ NBA H10 CONECT NBA 3 CAK CAI CAY CONECT CAY 4 NBA CAX H11 H12 CONECT CAX 4 CAY CAW H13 H14 CONECT CAW 4 CAX CAV H15 H16 CONECT CAV 4 CAW CAU H17 H18 CONECT CAU 4 CAV CAT H19 H20 CONECT CAT 4 CAU CAS H21 H22 CONECT CAS 4 CAT CAR H23 H24 CONECT CAR 4 CAS CAQ H25 H26 CONECT CAQ 4 CAR CAP H27 H28 CONECT CAP 4 CAQ CAO H29 H30 CONECT CAO 4 CAP CAN H31 H32 CONECT CAN 4 CAO CAM H33 H34 CONECT CAM 4 CAN CAL H35 H36 CONECT CAL 4 CAM CAA H37 H38 CONECT CAA 4 CAL H39 H40 H41 CONECT H1 1 OAF CONECT H2 1 OAB CONECT H4 1 OAH CONECT H5 1 OAD CONECT H6 1 CAZ CONECT H7 1 CAZ CONECT H8 1 CAK CONECT H9 1 CAJ CONECT H10 1 CAI CONECT H11 1 CAY CONECT H12 1 CAY CONECT H13 1 CAX CONECT H14 1 CAX CONECT H15 1 CAW CONECT H16 1 CAW CONECT H17 1 CAV CONECT H18 1 CAV CONECT H19 1 CAU CONECT H20 1 CAU CONECT H21 1 CAT CONECT H22 1 CAT CONECT H23 1 CAS CONECT H24 1 CAS CONECT H25 1 CAR CONECT H26 1 CAR CONECT H27 1 CAQ CONECT H28 1 CAQ CONECT H29 1 CAP CONECT H30 1 CAP CONECT H31 1 CAO CONECT H32 1 CAO CONECT H33 1 CAN CONECT H34 1 CAN CONECT H35 1 CAM CONECT H36 1 CAM CONECT H37 1 CAL CONECT H38 1 CAL CONECT H39 1 CAA CONECT H40 1 CAA CONECT H41 1 CAA END HET BH5 71 HETNAM BH5 hydrogen [(1R)-1-hydroxy-2-(3-pentadecyl-1H-imidazol-3- HETNAM 2 BH5 ium-1-yl)-1-phosphonoethyl]phosphonate FORMUL BH5 C20 H40 N2 O7 P2 RESIDUE BH6 23 CONECT B 3 O1 O2 C3 CONECT CL 1 C14 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT C3 4 B N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C14 CONECT C8 3 C7 C11 H8 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 CL C7 C13 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET BH6 23 HETNAM BH6 {[(2-chlorobenzoyl)amino]methyl}boronic acid FORMUL BH6 C8 H9 B1 Cl1 N1 O3 RESIDUE BH7 51 CONECT N1 3 C2 C5 HN1 CONECT C2 4 N1 C3 C6 H21A CONECT C3 4 C2 N4 C8 H31 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 O9 CONECT C6 4 C2 S7 H61 H62 CONECT S7 2 C6 C8 CONECT C8 4 C3 S7 C10 H81 CONECT O9 1 C5 CONECT C10 4 C8 C11 H10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C11 C13 H14 H15 CONECT C13 4 C12 C14 H16 H17 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 H18 CONECT C17 4 N16 C18 H19 H20 CONECT C18 4 C17 C19 H21 H22 CONECT C19 4 C18 C20 H23 H24 CONECT C20 4 C19 C21 H25 H26 CONECT C21 4 C20 C22 H27 H28 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 H29 CONECT O24 1 C22 CONECT HN1 1 N1 CONECT H21A 1 C2 CONECT H31 1 C3 CONECT HN4 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 N16 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 O23 END HET BH7 51 HETSYN BH7 6-[5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-PENTA HETSYN 2 BH7 NOYLAMINO]-HEXANOIC ACID HETNAM BH7 E-AMINO BIOTINYL CAPROIC ACID FORMUL BH7 C16 H27 N3 O4 S1 RESIDUE BH8 55 CONECT OAD 2 PAX H1 CONECT PAX 4 OAD OAE OAB CAU CONECT OAE 2 PAX H2 CONECT OAB 1 PAX CONECT CAU 4 PAX PAY CAT H3 CONECT PAY 4 CAU OAF OAG OAC CONECT OAF 2 PAY H4 CONECT OAG 1 PAY CONECT OAC 1 PAY CONECT CAT 4 CAU NAW H6 H7 CONECT NAW 3 CAT CAJ CAI CONECT CAJ 3 NAW NAV H8 CONECT CAI 3 NAW CAH H9 CONECT CAH 3 CAI NAV H10 CONECT NAV 3 CAJ CAH CAS CONECT CAS 4 NAV CAR H11 H12 CONECT CAR 4 CAS CAQ H13 H14 CONECT CAQ 4 CAR CAP H15 H16 CONECT CAP 4 CAQ CAO H17 H18 CONECT CAO 4 CAP CAN H19 H20 CONECT CAN 4 CAO CAM H21 H22 CONECT CAM 4 CAN CAL H23 H24 CONECT CAL 4 CAM CAK H25 H26 CONECT CAK 4 CAL CAA H27 H28 CONECT CAA 4 CAK H29 H30 H31 CONECT H1 1 OAD CONECT H2 1 OAE CONECT H3 1 CAU CONECT H4 1 OAF CONECT H6 1 CAT CONECT H7 1 CAT CONECT H8 1 CAJ CONECT H9 1 CAI CONECT H10 1 CAH CONECT H11 1 CAS CONECT H12 1 CAS CONECT H13 1 CAR CONECT H14 1 CAR CONECT H15 1 CAQ CONECT H16 1 CAQ CONECT H17 1 CAP CONECT H18 1 CAP CONECT H19 1 CAO CONECT H20 1 CAO CONECT H21 1 CAN CONECT H22 1 CAN CONECT H23 1 CAM CONECT H24 1 CAM CONECT H25 1 CAL CONECT H26 1 CAL CONECT H27 1 CAK CONECT H28 1 CAK CONECT H29 1 CAA CONECT H30 1 CAA CONECT H31 1 CAA END HET BH8 55 HETNAM BH8 hydrogen [(1S)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-pho HETNAM 2 BH8 sphonoethyl]phosphonate FORMUL BH8 C15 H30 N2 O6 P2 RESIDUE BH9 48 CONECT N1 3 C2 N5 HN1 CONECT C2 3 N1 C14 H2 CONECT C4 3 N5 C14 H4 CONECT N5 2 N1 C4 CONECT C6 3 C7 C11 C14 CONECT C7 3 C6 N8 H7 CONECT N8 3 C7 C9 C12 CONECT C9 3 N8 C10 N14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 N8 C13 H12 CONECT C13 3 C12 N14 N15 CONECT C14 3 C2 C4 C6 CONECT N14 2 C9 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 3 N15 C17 O47 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C27 4 C20 C28 C32 C36 CONECT C28 4 C27 H28 H28A H28B CONECT C32 4 C27 H32 H32A H32B CONECT C36 4 C27 H36 H36A H36B CONECT O47 1 C16 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT HN1 1 N1 END HET BH9 48 HETNAM BH9 4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridi HETNAM 2 BH9 n-2-yl]benzamide FORMUL BH9 C21 H21 N5 O1 RESIDUE BHA 18 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O2 2 C2 HO2 CONECT N4 3 C4 HN41 HN42 CONECT HO2' 1 O2' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET BHA 18 HETNAM BHA 2-HYDROXY-4-AMINOBENZOIC ACID FORMUL BHA C7 H7 N1 O3 RESIDUE BHB 39 CONECT N4 3 C6 HN41 HN42 CONECT C6 3 N4 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 N3 C41 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 3 C8 C7 HN1 CONECT C7 3 N1 O1 C41 CONECT O1 1 C7 CONECT C41 3 C3 C7 C5 CONECT C5 3 C6 C41 H5 CONECT C9 4 C2 S1 H91 H92 CONECT S1 2 C9 C16 CONECT C16 4 S1 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C20 C19 CONECT C20 4 N18 H201 H202 H203 CONECT C19 4 N18 H191 H192 H193 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET BHB 39 HETNAM BHB 2,6-DIAMINO-8-(2-DIMETHYLAMINOETHYLSULFANYLMETHYL)-3H-Q HETNAM 2 BHB UINAZOLIN-4-ONE FORMUL BHB C13 H19 N5 O1 S1 RESIDUE BHC 30 CONECT C1 3 CO1 C2 C6 CONECT CO1 3 C1 O11 O12 CONECT O11 1 CO1 CONECT O12 2 CO1 H12 CONECT C2 3 C1 CO2 C3 CONECT CO2 3 C2 O21 O22 CONECT O21 1 CO2 CONECT O22 2 CO2 H22 CONECT C3 3 C2 CO3 C4 CONECT CO3 3 C3 O31 O32 CONECT O31 1 CO3 CONECT O32 2 CO3 H32 CONECT C4 3 C3 CO4 C5 CONECT CO4 3 C4 O41 O42 CONECT O41 1 CO4 CONECT O42 2 CO4 H42 CONECT C5 3 C4 CO5 C6 CONECT CO5 3 C5 O51 O52 CONECT O51 1 CO5 CONECT O52 2 CO5 H52 CONECT C6 3 C1 C5 CO6 CONECT CO6 3 C6 O61 O62 CONECT O61 1 CO6 CONECT O62 2 CO6 H62 CONECT H12 1 O12 CONECT H22 1 O22 CONECT H32 1 O32 CONECT H42 1 O42 CONECT H52 1 O52 CONECT H62 1 O62 END HET BHC 30 HETNAM BHC BENZENE HEXACARBOXYLIC ACID FORMUL BHC C12 H6 O12 RESIDUE BHD 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET BHD 17 HETSYN BHD BETA-HYDROXYASPARTIC ACID HETNAM BHD (3S)-3-hydroxy-L-aspartic acid FORMUL BHD C4 H7 N1 O5 RESIDUE BHE 68 CONECT C1 4 C2 O5 O2A H1 CONECT O1 2 C1B C1A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT O6 2 C6A HO6 CONECT C6B 4 C5B H6BA C19 H6BB CONECT C5B 4 C6B C4B H5B H5BA CONECT C4B 4 C5B C3B H4B H4BA CONECT C3B 4 C4B C2B H3B H3BA CONECT C2B 4 C3B C1B H2B H2BA CONECT C1B 4 O1 C2B H1B H1BA CONECT C1A 4 O1 O5A C2A H1A CONECT O5A 2 C1A C5A CONECT C5A 4 O5A C6A C4A H5A CONECT C6A 4 O6 C5A H6AA H6AB CONECT C4A 4 C5A O4A C3A H4A CONECT O4A 2 C4A HO4A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HO3A CONECT C2A 4 C1A C3A O2A H2A CONECT O2A 2 C1 C2A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO6 1 O6 CONECT H6BA 1 C6B CONECT C19 4 C6B H34 H35 C20 CONECT H6BB 1 C6B CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1A 1 C1A CONECT H5A 1 C5A CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H2A 1 C2A CONECT H34 1 C19 CONECT H35 1 C19 CONECT C20 4 C19 H36 H37 H38 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C20 END HET BHE 68 HETSYN BHE H-antigen acceptor; alpha-L-Fucp-(1,2)-Beta-D-Galp-O(CH HETSYN 2 BHE 2)7CH3 HETNAM BHE octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-gal HETNAM 2 BHE actopyranoside FORMUL BHE C20 H38 O10 RESIDUE BHF 33 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 O2 C10 CONECT O2 1 C9 CONECT C10 3 C9 C11 C19 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C19 CONECT C19 3 C10 C18 O1 CONECT O1 2 C19 C7 CONECT C7 3 C8 O1 C1 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET BHF 33 HETSYN BHF 7,8-BENZOFLAVONE; ALPHA-NAPHTHOFLAVONE HETNAM BHF 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE FORMUL BHF C19 H12 O2 RESIDUE BHG 42 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET BHG 42 HETNAM BHG 2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL FORMUL BHG C12 H24 O6 RESIDUE BHH 22 CONECT C4 4 C3 H41 H42 H43 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 NE H11 H12 CONECT NE 3 C1 CZ HE1 CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ OH HH11 CONECT NH2 2 CZ HH21 CONECT OH 2 NH1 HH1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HE1 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH1 1 OH END HET BHH 22 HETNAM BHH N-BUTYL-N'-HYDROXYGUANIDINE FORMUL BHH C5 H13 N3 O1 RESIDUE BHI 29 CONECT O1 2 C14 HO1 CONECT O2 2 P5 HO2 CONECT O3 1 P5 CONECT O4 2 P5 HO4 CONECT P5 4 O2 O3 O4 O6 CONECT O6 2 P5 P9 CONECT O7 2 P9 HO7 CONECT O8 1 P9 CONECT P9 4 O6 O7 O8 O15 CONECT C10 4 C14 BR H101 H102 CONECT C11 4 C14 H111 H112 H113 CONECT C12 4 C13 O15 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 O1 C10 C11 C13 CONECT O15 2 P9 C12 CONECT BR 1 C10 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET BHI 29 HETNAM BHI 4-BROMO-3-HYDROXY-3-METHYL BUTYL DIPHOSPHATE FORMUL BHI C5 H13 Br1 O8 P2 RESIDUE BHK 30 CONECT CAH 3 CAI CAG HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAG HAL CONECT CAG 3 CAH CAL CAD CONECT CAD 4 CAG CAB HAD HADA CONECT CAB 4 CAD CAC CAA HAB CONECT CAC 3 CAB OAN OAM CONECT OAN 2 CAC HOAN CONECT OAM 1 CAC CONECT CAA 4 CAB CAE HAA HAAA CONECT CAE 3 CAA OAO CAF CONECT OAO 1 CAE CONECT CAF 4 CAE OAP HAF HAFA CONECT OAP 2 CAF HOAP CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAB 1 CAB CONECT HOAN 1 OAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HOAP 1 OAP END HET BHK 30 HETNAM BHK (2R)-2-benzyl-5-hydroxy-4-oxopentanoic acid FORMUL BHK C12 H14 O4 RESIDUE BHL 21 CONECT BR1 1 C1 CONECT C1 4 BR1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 HO7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO7 1 O7 END HET BHL 21 HETSYN BHL 6-BROMOHEXANOL HETNAM BHL 6-BROMOHEXAN-1-OL FORMUL BHL C6 H13 Br1 O1 RESIDUE BHM 31 CONECT BRAI 1 C13 CONECT C13 4 BRAI C11 H131 H132 CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C10 3 C11 O10 N09 CONECT O10 1 C10 CONECT N09 3 C10 C06 H09 CONECT C06 3 N09 C05 C01 CONECT C05 3 C06 C04 H05 CONECT C01 3 C06 C02 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 N08 C04 CONECT N08 3 C03 O02 O01 CONECT O02 1 N08 CONECT O01 1 N08 CONECT C04 3 C05 C03 C07 CONECT C07 4 C04 F01 F02 F03 CONECT F01 1 C07 CONECT F02 1 C07 CONECT F03 1 C07 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H09 1 N09 CONECT H05 1 C05 CONECT H01 1 C01 CONECT H02 1 C02 END HET BHM 31 HETNAM BHM (R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROM HETNAM 2 BHM ETHYL)PHENYL]PROPANAMIDE FORMUL BHM C11 H10 Br1 F3 N2 O4 RESIDUE BHN 52 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O6 CONECT O6 2 C6 HO6 CONECT C7 4 C1 N8 H7 H7A CONECT N8 3 C7 C9 C19 CONECT C9 4 N8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C10 C12 C21 CONECT C12 4 N11 C13 H12 H12A CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 O18 CONECT O18 2 C18 HO18 CONECT C19 4 N8 C20 H19 H19A CONECT C20 3 C19 O20 O21 CONECT O20 1 C20 CONECT C21 4 N11 C22 H21 H21A CONECT O21 2 C20 HO21 CONECT C22 3 C21 O22 O23 CONECT O22 1 C22 CONECT O23 2 C22 HO23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO21 1 O21 CONECT HO23 1 O23 END HET BHN 52 HETSYN BHN N,N'-bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic HETSYN 2 BHN acid HETNAM BHN 2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethy HETNAM 2 BHN l-[(2-hydroxyphenyl)methyl]amino]ethanoic acid FORMUL BHN C20 H24 N2 O6 RESIDUE BHO 17 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 O1 N CONECT O1 1 C CONECT N 3 C O2 HN CONECT O2 2 N HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN 1 N CONECT HO2 1 O2 END HET BHO 17 HETNAM BHO BENZHYDROXAMIC ACID FORMUL BHO C7 H7 N1 O2 RESIDUE BHP 73 CONECT C9 4 C8 C10 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C13 3 O1 C12 N CONECT O1 1 C13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 H101 H102 CONECT N 3 C13 C14 H CONECT C14 4 N C15 C29 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 O2 CONECT O2 2 C19 C22 CONECT C29 4 C14 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O3 O4T CONECT O3 1 C31 CONECT O4T 2 C31 HXT CONECT C22 4 O2 C23 H221 H222 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C28 3 C23 C27 H28 CONECT C25 3 C24 C26 H25 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H 1 N CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HXT 1 O4T CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H26 1 C26 END HET BHP 73 HETNAM BHP (S)-5-(4-BENZYLOXY-PHENYL)-4-(7-PHENYL-HEPTANOYLAMINO)- HETNAM 2 BHP PENTANOIC ACID FORMUL BHP C31 H37 N1 O4 RESIDUE BHQ 38 CONECT O1 2 C1 HO1 CONECT O2 2 C4 HO2 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 O2 C3 C5 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 C8 C9 C10 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C7 H101 H102 H103 CONECT C11 4 C5 C12 C13 C14 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C11 H141 H142 H143 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET BHQ 38 HETSYN BHQ 2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE HETNAM BHQ 2,5-DITERT-BUTYLBENZENE-1,4-DIOL FORMUL BHQ C14 H22 O2 RESIDUE BHR 53 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 C1 C5 O6 CONECT O6 2 C6 HO6 CONECT C7 4 C1 N8 H7 H7A CONECT N8 3 C7 C9 C19 CONECT C9 4 N8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C10 C12 C21 CONECT C12 4 N11 C13 H12 H12A CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 O18 CONECT O18 2 C18 HO18 CONECT C19 4 N8 C20 H19 H19A CONECT C20 3 C19 O20 O21 CONECT O20 1 C20 CONECT C21 4 N11 C22 H21 H21A CONECT O21 2 C20 HO21 CONECT C22 3 C21 O22 O23 CONECT O22 1 C22 CONECT O23 2 C22 HO23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO21 1 O21 CONECT HO23 1 O23 END HET BHR 53 HETNAM BHR 2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethy HETNAM 2 BHR l-[(2,3-dihydroxyphenyl)methyl]amino]ethanoic acid FORMUL BHR C20 H24 N2 O7 RESIDUE BHS 32 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 3 C4A C6 HN5 CONECT C6 4 N5 C7 C1' H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C8A C7 HN8 CONECT C1' 4 C6 O1' C2' H1' CONECT O1' 2 C1' HO1 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H1' 1 C1' CONECT HO1 1 O1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET BHS 32 HETNAM BHS 6S-5,6,7,8-TETRAHYDROBIOPTERIN FORMUL BHS C9 H15 N5 O3 RESIDUE BHT 82 CONECT O43 1 S39 CONECT S39 4 O43 O44 O45 C32 CONECT O44 1 S39 CONECT O45 2 S39 H45 CONECT C32 3 S39 C26 C38 CONECT C26 3 C32 C23 H26 CONECT C38 3 C32 C33 H38 CONECT C33 3 C38 C27 H33 CONECT C27 3 C33 C23 H27 CONECT C23 3 C26 C27 N20 CONECT N20 3 C23 C17 H20 CONECT C17 3 N20 C12 C11 CONECT C12 3 C17 C6 H12 CONECT C6 3 C12 C2 H6 CONECT C11 3 C17 C5 H11 CONECT C5 3 C11 C2 H5 CONECT C2 3 C6 C5 C1 CONECT C1 3 C2 C4 C3 CONECT C4 3 C1 C10 C9 CONECT C10 3 C4 C16 H10 CONECT C16 3 C10 C19 H16 CONECT C9 3 C4 C15 H9 CONECT C15 3 C9 C19 H15 CONECT C19 3 C16 C15 N22 CONECT N22 3 C19 C25 H22 CONECT C25 3 N22 C30 C31 CONECT C30 3 C25 C36 H30 CONECT C36 3 C30 C42 H36 CONECT C42 3 C36 S49 C37 CONECT S49 4 C42 O51 O52 O50 CONECT O51 2 S49 H51 CONECT O52 1 S49 CONECT O50 1 S49 CONECT C37 3 C42 C31 H37 CONECT C31 3 C25 C37 H31 CONECT C3 3 C1 C8 C7 CONECT C8 3 C3 C14 H8 CONECT C14 3 C8 C18 H14 CONECT C7 3 C3 C13 H7 CONECT C13 3 C7 C18 H13 CONECT C18 3 C14 C13 N21 CONECT N21 3 C18 C24 H21 CONECT C24 3 N21 C28 C29 CONECT C28 3 C24 C34 H28 CONECT C29 3 C24 C35 H29 CONECT C35 3 C29 C40 H35 CONECT C40 3 C35 C34 H40 CONECT C34 3 C28 C40 S41 CONECT S41 4 C34 O47 O48 O46 CONECT O47 1 S41 CONECT O48 1 S41 CONECT O46 2 S41 H46 CONECT H45 1 O45 CONECT H26 1 C26 CONECT H38 1 C38 CONECT H33 1 C33 CONECT H27 1 C27 CONECT H20 1 N20 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H22 1 N22 CONECT H30 1 C30 CONECT H36 1 C36 CONECT H51 1 O51 CONECT H37 1 C37 CONECT H31 1 C31 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H21 1 N21 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H40 1 C40 CONECT H46 1 O46 END HET BHT 82 HETSYN BHT BLUE HT HETNAM BHT N-[4-(BIS{4-[(3-SULFOPHENYL)AMINO]PHENYL}METHYLENE)CYCL HETNAM 2 BHT OHEXA-2,5-DIEN-1-YLIDENE]-4-SULFOBENZENAMINIUM FORMUL BHT C37 H30 N3 O9 S3 1+ RESIDUE BHX 33 CONECT O3 1 C2 CONECT C2 3 O3 O2 C4 CONECT O2 2 C2 H13 CONECT C4 4 C2 C5 H4 H4A CONECT C5 4 C4 P6 H5 H5A CONECT P6 4 C5 O61 O6 C1 CONECT O61 2 P6 H14 CONECT O6 1 P6 CONECT C1 4 P6 CA H1 H1A CONECT CA 4 C1 C CB HA CONECT C 3 CA O OC CONECT O 1 C CONECT OC 2 C H15 CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD H12 CONECT OE1 1 CD CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT H12 1 OE2 CONECT H13 1 O2 CONECT H14 1 O61 CONECT H15 1 OC END HET BHX 33 HETNAM BHX (2S)-2-{[(S)-(2-carboxyethyl)(hydroxy)phosphoryl]methyl HETNAM 2 BHX }pentanedioic acid FORMUL BHX C9 H15 O8 P1 RESIDUE BHY 56 CONECT N1 3 S2 C15 HN1 CONECT C2 3 C1 C3 H2 CONECT N2 3 S1 C18 HN2 CONECT C4 3 C3 C5 C10 CONECT O4 1 S2 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C12 C13 CONECT C1 3 C2 C6 C14 CONECT O1 1 S1 CONECT S1 4 N2 O1 O2 C19 CONECT O2 1 S1 CONECT S2 4 N1 O4 O3 C20 CONECT C3 3 C2 C4 H3 CONECT O3 1 S2 CONECT C5 3 C4 C6 H5 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C7 C17 C18 H13 CONECT C14 4 C1 C15 C16 H14 CONECT C15 4 N1 C14 H15 H15A CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C13 H17 H17A H17B CONECT C18 4 N2 C13 H18 H18A CONECT C19 4 S1 H19 H19A H19B CONECT C20 4 S2 H20 H20A H20B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET BHY 56 HETSYN BHY (R,R)-N,N-(2,2'-(biphenyl-4-4'-diyl)bis(propane-2,1-diy HETSYN 2 BHY l))dimethanesulfonamide HETNAM BHY N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethan HETNAM 2 BHY esulfonamide FORMUL BHY C20 H28 N2 O4 S2 RESIDUE BHZ 51 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O6 CONECT O6 2 C6 HO6 CONECT C7 4 C1 N8 H7 H7A CONECT N8 3 C7 C9 C19 CONECT C9 4 N8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C10 C12 C21 CONECT C12 4 N11 C13 H12 H12A CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 N8 C20 H19 H19A CONECT C20 3 C19 O20 O21 CONECT O20 1 C20 CONECT C21 4 N11 C22 H21 H21A CONECT O21 2 C20 HO21 CONECT C22 3 C21 O22 O23 CONECT O22 1 C22 CONECT O23 2 C22 HO23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO21 1 O21 CONECT HO23 1 O23 END HET BHZ 51 HETNAM BHZ 2-[2-[carboxymethyl(phenylmethyl)amino]ethyl-[(2-hydrox HETNAM 2 BHZ yphenyl)methyl]amino]ethanoic acid FORMUL BHZ C20 H24 N2 O5 RESIDUE BI1 55 CONECT CBD 4 NBC HBD1 HBD2 HBD3 CONECT NBC 3 CBD CBE CBB CONECT CBE 4 NBC HBE1 HBE2 HBE3 CONECT CBB 4 NBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAY HBA1 HBA2 CONECT CAY 4 CBA NAH HAY1 HAY2 CONECT NAH 3 CAY CAW CAE CONECT CAW 3 NAH CAG HAW CONECT CAE 3 NAH CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAW CAD CAI CONECT CAI 3 CAG CAT CAJ CONECT CAT 3 CAI OAZ NAU CONECT OAZ 1 CAT CONECT NAU 3 CAT CAV HAU CONECT CAV 3 NAU OAX CAJ CONECT OAX 1 CAV CONECT CAJ 3 CAI CAV CAK CONECT CAK 3 CAJ CAM CAL CONECT CAM 3 CAK CAP CAN CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAM CAS NAO CONECT NAO 3 CAN CAL HAO CONECT CAL 3 CAK NAO HAL CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBD3 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBE3 1 CBE CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAW 1 CAW CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAU 1 NAU CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAO 1 NAO CONECT HAL 1 CAL END HET BI1 55 HETSYN BI1 RBT205 INHIBITOR HETNAM BI1 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-IND HETNAM 2 BI1 OL-3-YL)-1H-PYRROLE-2,5-DIONE FORMUL BI1 C25 H24 N4 O2 RESIDUE BI2 59 CONECT CBD 4 NBC HBD1 HBD2 HBD3 CONECT NBC 3 CBD CBG CBB CONECT CBG 4 NBC CBF HBG1 HBG2 CONECT CBF 4 CBG CBE HBF1 HBF2 CONECT CBE 4 CBF CBB HBE1 HBE2 CONECT CBB 4 NBC CBE CBA HBB CONECT CBA 4 CBB CAY HBA1 HBA2 CONECT CAY 4 CBA NAH HAY1 HAY2 CONECT NAH 3 CAY CAW CAE CONECT CAW 3 NAH CAG HAW CONECT CAE 3 NAH CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAW CAD CAI CONECT CAI 3 CAG CAT CAJ CONECT CAT 3 CAI OAZ NAU CONECT OAZ 1 CAT CONECT NAU 3 CAT CAV HAU CONECT CAV 3 NAU OAX CAJ CONECT OAX 1 CAV CONECT CAJ 3 CAI CAV CAK CONECT CAK 3 CAJ CAM CAL CONECT CAM 3 CAK CAP CAN CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAM CAS NAO CONECT NAO 3 CAN CAL HAO CONECT CAL 3 CAK NAO HAL CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBD3 1 CBD CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBB 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAW 1 CAW CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAU 1 NAU CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAO 1 NAO CONECT HAL 1 CAL END HET BI2 59 HETNAM BI2 3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ET HETNAM 2 BI2 HYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE FORMUL BI2 C27 H26 N4 O2 RESIDUE BI3 49 CONECT NBC 3 CBB HBC1 HBC2 CONECT CBB 4 NBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAY HBA1 HBA2 CONECT CAY 4 CBA NAH HAY1 HAY2 CONECT NAH 3 CAY CAW CAE CONECT CAW 3 NAH CAG HAW CONECT CAE 3 NAH CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAW CAD CAI CONECT CAI 3 CAG CAT CAJ CONECT CAT 3 CAI OAZ NAU CONECT OAZ 1 CAT CONECT NAU 3 CAT CAV HAU CONECT CAV 3 NAU OAX CAJ CONECT OAX 1 CAV CONECT CAJ 3 CAI CAV CAK CONECT CAK 3 CAJ CAM CAL CONECT CAM 3 CAK CAP CAN CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAM CAS NAO CONECT NAO 3 CAN CAL HAO CONECT CAL 3 CAK NAO HAL CONECT HBC1 1 NBC CONECT HBC2 1 NBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAW 1 CAW CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAU 1 NAU CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAO 1 NAO CONECT HAL 1 CAL END HET BI3 49 HETSYN BI3 INHIBITOR OF 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINAS HETSYN 2 BI3 E-1 HETNAM BI3 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1 HETNAM 2 BI3 H-PYRROLE-2,5-DIONE FORMUL BI3 C23 H20 N4 O2 RESIDUE BI4 59 CONECT O32 1 C18 CONECT C18 3 O32 C17 N19 CONECT C17 3 C18 C16 C21 CONECT C16 3 C17 C15 C8 CONECT C15 3 C16 C14 C10 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C10 3 C15 C11 N9 CONECT C11 3 C12 C10 H11 CONECT N9 3 C10 C8 HN9 CONECT C8 3 C16 N9 H8 CONECT N19 3 C18 C20 H19 CONECT C20 3 N19 O33 C21 CONECT O33 1 C20 CONECT C21 3 C17 C20 C22 CONECT C22 3 C21 C7 C23 CONECT C7 3 C22 N6 H7 CONECT C23 3 C22 C5 C1 CONECT C5 3 C23 C4 N6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C23 C2 H1 CONECT N6 3 C7 C5 C24 CONECT C24 4 N6 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 N30 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C26 C29 C31 CONECT C31 4 N30 H311 H312 H313 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H19 1 N19 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET BI4 59 HETNAM BI4 3-(1H-INDOL-3-YL)-4-{1-[2-(1-METHYLPYRROLIDIN-2-YL)ETHY HETNAM 2 BI4 L]-1H-INDOL-3-YL}-1H-PYRROLE-2,5-DIONE FORMUL BI4 C27 H26 N4 O2 RESIDUE BI5 39 CONECT N1 2 C1 C5 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 4 C1 N2 H61 H62 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 C8 O2 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O1 2 C11 C14 CONECT C14 3 O1 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O2 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET BI5 39 HETNAM BI5 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE FORMUL BI5 C19 H16 N2 O2 RESIDUE BI6 70 CONECT C49 4 C9 C8 H491 H492 CONECT C9 4 C49 C10 H91C H92C CONECT C10 4 C9 N3 C11 H10 CONECT N3 3 C10 C6 C13 CONECT C6 3 N3 C5 O2 CONECT C5 4 C6 N2 C7 H5 CONECT N2 3 C5 C4 H2 CONECT C4 3 N2 C1 O1 CONECT C1 4 C4 C2 N1 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 H31C H32C H33C CONECT N1 2 C1 C26 CONECT O1 1 C4 CONECT C7 3 C5 C8 H7 CONECT C8 3 C49 C7 H8 CONECT O2 1 C6 CONECT C13 4 N3 C14 C12 H13 CONECT C14 3 C13 O3 N4 CONECT O3 1 C14 CONECT N4 3 C14 C15 H4 CONECT C15 4 N4 C17 C16 H15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C26 3 N1 H261 H262 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C16 3 C15 C23 C27 CONECT C23 3 C16 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C28 H25 CONECT C27 3 C16 C28 H27 CONECT C28 3 C25 C27 H28 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C10 C12 H111 H112 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H5 1 C5 CONECT H2 1 N2 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H4 1 N4 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 END HET BI6 70 HETNAM BI6 (3S,6S,7Z,10AS)-N-(DIPHENYLMETHYL)-6-{[(2S)-2-(METHYLID HETNAM 2 BI6 ENEAMINO)BUTANOYL]AMINO}-5-OXO-1,2,3,5,6,9,10,10A-OCTAH HETNAM 3 BI6 YDROPYRROLO[1,2-A]AZOCINE-3-CARBOXAMIDE FORMUL BI6 C29 H34 N4 O3 RESIDUE BI7 59 CONECT O13 1 C6 CONECT C6 3 O13 N12 C2 CONECT N12 3 C6 C19 C11 CONECT C19 4 N12 C21 H191 H192 CONECT C21 4 C19 C23 H211 H212 CONECT C23 4 C21 N29 H231 H232 CONECT N29 4 C23 C30 C31 C32 CONECT C30 4 N29 H301 H302 H303 CONECT C31 4 N29 H311 H312 H313 CONECT C32 4 N29 H321 H322 H323 CONECT C2 4 C6 C1 C5 H2 CONECT C1 4 C2 N3 C4 H1 CONECT N3 3 C1 C8 C7 CONECT C8 4 N3 C15 H81C H82C CONECT C15 4 C8 C14 H151 H152 CONECT C14 4 C15 C7 H141 H142 CONECT C7 4 N3 C14 C5 H7 CONECT C5 4 C2 C7 C11 H5 CONECT C11 3 N12 C5 O18 CONECT O18 1 C11 CONECT C4 3 C1 C16 N9 CONECT C16 3 C4 C17 H16 CONECT N9 2 C4 O10 CONECT O10 2 N9 C17 CONECT C17 3 C16 O10 C20 CONECT C20 3 C17 C22 S1 CONECT C22 3 C20 C24 H22 CONECT C24 3 C22 C25 H24 CONECT S1 2 C20 C25 CONECT C25 3 C24 S1 CL1 CONECT CL1 1 C25 CONECT H2 1 C2 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H7 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H24 1 C24 END HET BI7 59 HETNAM BI7 3-[(3AS,4R,8AS,8BR)-4-[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3 HETNAM 2 BI7 -YL]-1,3-DIOXOOCTAHYDROPYRROLO[3,4-A]PYRROLIZIN-2(3H)-Y HETNAM 3 BI7 L]-N,N,N-TRIMETHYLPROPAN-1-AMINIUM FORMUL BI7 C22 H28 Cl1 N4 O3 S1 RESIDUE BI8 52 CONECT CB0 4 NAO HB01 HB02 HB03 CONECT NBC 3 CBB HBC1 HBC2 CONECT CBB 4 NBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAY HBA1 HBA2 CONECT CAY 4 CBA NAH HAY1 HAY2 CONECT NAH 3 CAY CAW CAE CONECT CAW 3 NAH CAG HAW CONECT CAE 3 NAH CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAW CAD CAI CONECT CAI 3 CAG CAT CAJ CONECT CAT 3 CAI OAZ NAU CONECT OAZ 1 CAT CONECT NAU 3 CAT CAV HAU CONECT CAV 3 NAU OAX CAJ CONECT OAX 1 CAV CONECT CAJ 3 CAI CAV CAK CONECT CAK 3 CAJ CAM CAL CONECT CAM 3 CAK CAP CAN CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAM CAS NAO CONECT NAO 3 CB0 CAN CAL CONECT CAL 3 CAK NAO HAL CONECT HB01 1 CB0 CONECT HB02 1 CB0 CONECT HB03 1 CB0 CONECT HBC1 1 NBC CONECT HBC2 1 NBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAW 1 CAW CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAU 1 NAU CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAL 1 CAL END HET BI8 52 HETNAM BI8 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1-METHYL-1H-INDO HETNAM 2 BI8 L-3-YL)-1H-PYRROLE-2,5-DIONE FORMUL BI8 C24 H22 N4 O2 RESIDUE BI9 58 CONECT CBC 4 CBE NBB HBC1 HBC2 CONECT CBE 4 CBC OBG HBE1 HBE2 CONECT OBG 2 CBE CBF CONECT CBF 4 OBG CBD HBF1 HBF2 CONECT CBD 4 CBF NBB HBD1 HBD2 CONECT NBB 3 CBC CBD CBA CONECT CBA 3 NBB CAY CAX CONECT CAY 3 CBA CAS HAY CONECT CAS 3 CAY OAT CAL CONECT OAT 2 CAS CAU CONECT CAU 4 OAT HAU1 HAU2 HAU3 CONECT CAX 3 CBA CAR HAX CONECT CAR 3 CAX CAL HAR CONECT CAL 3 CAS CAR NAH CONECT NAH 3 CAL C2 HAH CONECT C2 3 NAH N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 CL5 C4 CONECT CL5 1 C5 CONECT C4 3 N3 C5 NAE CONECT NAE 3 C4 CAJ HAE CONECT CAJ 3 NAE CAQ CAP CONECT CAQ 3 CAJ CAW HAQ CONECT CAW 3 CAQ CAZ HAW CONECT CAZ 3 CAW CAV HAZ CONECT CAV 3 CAZ CAP HAV CONECT CAP 3 CAJ CAV CAO CONECT CAO 3 CAP OAI NAN CONECT OAI 1 CAO CONECT NAN 3 CAO CAM HAN CONECT CAM 4 NAN HAM1 HAM2 HAM3 CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAU3 1 CAU CONECT HAR 1 CAR CONECT HAH 1 NAH CONECT H6 1 C6 CONECT HAE 1 NAE CONECT HAQ 1 CAQ CONECT HAW 1 CAW CONECT HAZ 1 CAZ CONECT HAV 1 CAV CONECT HAN 1 NAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM END HET BI9 58 HETNAM BI9 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO HETNAM 2 BI9 ]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE FORMUL BI9 C23 H25 Cl1 N6 O3 RESIDUE BIA 51 CONECT N2 3 C21 C25 C31 CONECT C3 3 C7 C11 H3 CONECT C4 3 C10 C31 H4 CONECT O5 2 C32 H5 CONECT C6 3 O8 C11 C22 CONECT C7 3 C3 O9 C32 CONECT O8 1 C6 CONECT O9 2 C7 H9 CONECT C10 3 C4 C37 H10 CONECT C11 3 C3 C6 C19 CONECT C12 4 N23 C25 H121 H122 CONECT N14 3 O17 O18 C28 CONECT C16 4 C21 N23 H161 H162 CONECT O17 1 N14 CONECT O18 1 N14 CONECT C19 3 C11 C28 H19 CONECT C21 4 N2 C16 H211 H212 CONECT C22 4 C6 C27 H221 H222 CONECT N23 3 C12 C16 C27 CONECT C24 3 C26 C33 C37 CONECT C25 4 N2 C12 H251 H252 CONECT C26 3 C24 C31 H26 CONECT C27 4 C22 N23 H271 H272 CONECT C28 3 N14 C19 C32 CONECT C31 3 N2 C4 C26 CONECT C32 3 O5 C7 C28 CONECT C33 4 C24 F37 F38 F39 CONECT F37 1 C33 CONECT F38 1 C33 CONECT F39 1 C33 CONECT C37 3 C10 C24 H37 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 O5 CONECT H9 1 O9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H37 1 C37 END HET BIA 51 HETSYN BIA BIA 3-335 HETNAM BIA 1-(3,4,DIHYDROXY-5-NITROPHENYL)-3-{4-[3-(TRIFLUOROMETHY HETNAM 2 BIA L) PHENYL] PIPERAZIN-1-YL}PROPAN-1-ONE FORMUL BIA C20 H20 F3 N3 O5 RESIDUE BIB 15 CONECT O7 1 C5 CONECT C5 3 O7 O6 C3 CONECT O6 1 C5 CONECT C3 4 C5 C2 C4 H3 CONECT C2 4 C3 H21 H22 H23 CONECT C4 4 C3 N1 H41 H42 CONECT N1 3 C4 HN11 HN12 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET BIB 15 HETNAM BIB BETA-AMINO ISOBUTYRATE FORMUL BIB C4 H8 N1 O2 1- RESIDUE BIC 39 CONECT C1 4 C2 N2 C8 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT C4 4 C5 N1 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 N3 C9 CONECT C7 3 C6 N2 O1 CONECT N1 3 C3 C4 N2 CONECT N2 3 C1 C7 N1 CONECT O1 1 C7 CONECT C8 3 C1 O2 H8 CONECT O2 1 C8 CONECT N3 3 C6 HN31 HN32 CONECT C9 4 C6 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H8 1 C8 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET BIC 39 HETNAM BIC 3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZAN HETNAM 2 BIC ONAN-2-ONE FORMUL BIC C15 H19 N3 O2 RESIDUE BID 118 CONECT O5 1 C18 CONECT C18 3 O5 C16 N2 CONECT C16 4 C18 C17 C15 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C15 4 C16 O4 C14 H15 CONECT O4 2 C15 HO4 CONECT C14 4 C15 N1 H141 H142 CONECT N1 3 C14 C13 HN1 CONECT C13 3 N1 O3 C12 CONECT O3 1 C13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 O2 H11 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT O2 2 C11 C6 CONECT C6 4 C7 O2 C5 H6 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 O1 C3 CONECT O1 1 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 4 C2 H11A H12 H13 CONECT N2 3 C18 C19 HN2 CONECT C19 4 N2 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 O6 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 O6 C28 O7 CONECT O6 2 C22 C27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 O7 C32 H31 CONECT O7 2 C27 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 3 C34 C37 H36 CONECT C37 3 C36 C38 C39 CONECT C38 4 C37 H381 H382 H383 CONECT C39 4 C37 C40 O8 H39 CONECT C40 4 C39 H401 H402 H403 CONECT O8 2 C39 HO8 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H15 1 C15 CONECT HO4 1 O4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN1 1 N1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN2 1 N2 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HO8 1 O8 END HET BID 118 HETSYN BID (2S,3R)-3-HYDROXY-N-(3-{(2R,3S,6S,8S)-8-[(3S,4E,6S)-6-H HETSYN 2 BID YDROXY-3,5-DIMETHYLHEPT-4-EN-1-YL]-3-METHYL-1,7-DIOXASP HETSYN 3 BID IRO[5.5]UNDEC-2-YL}PROPYL)-2-METHYL-4-[({(2S,3S,6R)-3-M HETSYN 4 BID ETHYL-6-[(3E)-2-OXOPENT-3-EN-1-YL]TETRAHYDRO-2H-PYRAN-2 HETSYN 5 BID -YL}ACETYL)AMINO]BUTANAMIDE HETNAM BID BISTRAMIDE A FORMUL BID C40 H68 N2 O8 RESIDUE BIE 28 CONECT O5 1 C7 CONECT C7 3 O5 C4 C8 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 N1 C2 CONECT N1 3 C3 O4 O3 CONECT O4 1 N1 CONECT O3 1 N1 CONECT C2 3 C3 O2 C1 CONECT O2 2 C2 H2 CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 H1 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 O2 CONECT H1 1 O1 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 END HET BIE 28 HETSYN BIE BIA 3-335 HETNAM BIE (3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE FORMUL BIE C13 H9 N1 O5 RESIDUE BIF 33 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 C12 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT C8 3 C9 C13 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 CZ C11 C13 CONECT C13 3 C8 C12 H13 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 END HET BIF 33 HETSYN BIF BIPHENYLALANINE HETNAM BIF (R)-2-AMINO-3-(4-PHENYLCYCLOHEXYL)PROPANOIC ACID FORMUL BIF C15 H15 N1 O2 RESIDUE BIG 48 CONECT C2 3 N3 N1 H2 CONECT C5 3 C4 N7 C6 CONECT C4 3 C5 N3 C9 CONECT C8 3 N7 C9 H8 CONECT O3' 2 C3' HO3' CONECT C3' 4 O3' C4' C2' H3' CONECT C4' 4 C3' C5' C1' H4' CONECT C5' 4 C4' S5' H5' H5'A CONECT S5' 2 C5' C20 CONECT C20 4 S5' C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT C1' 4 C4' N1' H1' H1'A CONECT N1' 3 C1' C2' C10 CONECT C2' 4 C3' N1' H2' H2'A CONECT C10 4 N1' C9 H10 H10A CONECT N7 3 C5 C8 HN7 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N3 2 C2 C4 CONECT C9 3 C4 C8 C10 CONECT N1 2 C2 C6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HO3' 1 O3' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN7 1 N7 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET BIG 48 HETSYN BIG butylthio-DADMe-Immucillin A HETNAM BIG (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met HETNAM 2 BIG hyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol FORMUL BIG C16 H25 N5 O1 S1 RESIDUE BIH 26 CONECT O31 1 S3 CONECT S3 4 O31 O32 O3 C2 CONECT O32 1 S3 CONECT O3 2 S3 HO3 CONECT C2 3 S3 C1 C4 CONECT C1 3 C2 C H1 CONECT C 3 C1 C8A H CONECT C8A 3 C C5 C4A CONECT C5 3 C8A C7 H5 CONECT C4A 3 C8A C4 C9 CONECT C4 3 C2 C4A H4 CONECT C9 3 C4A C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C5 C8 S6 CONECT S6 4 C7 O6 O61 O1 CONECT O6 2 S6 HO6 CONECT O61 1 S6 CONECT O1 1 S6 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H 1 C CONECT H5 1 C5 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO6 1 O6 END HET BIH 26 HETSYN BIH 2,6-NAPHTHALENEDISULFONIC ACID; 2,6-NAPHTHALENEDISULPHO HETSYN 2 BIH NIC ACID HETNAM BIH NAPHTHALENE-2,6-DISULFONIC ACID FORMUL BIH C10 H8 O6 S2 RESIDUE BII 69 CONECT CAI 4 CAN HAI1 HAI2 HAI3 CONECT CAN 4 CAI CAW NAO HAN CONECT CAW 4 CAN HAW1 HAW2 HAW3 CONECT NAO 3 CAN SAP HAO CONECT SAP 4 NAO OAX OAJ CAQ CONECT OAX 1 SAP CONECT OAJ 1 SAP CONECT CAQ 3 SAP CAY CAK CONECT CAY 3 CAQ CBC HAY CONECT CBC 3 CAY CAZ HBC CONECT CAZ 3 CBC CAR HAZ CONECT CAR 3 CAZ CAK HAR CONECT CAK 3 CAQ CAR NAE CONECT NAE 3 CAK C4 HAE CONECT C4 3 NAE N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 CL5 C6 CONECT CL5 1 C5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 NAH CONECT NAH 2 C2 CAM CONECT CAM 3 NAH CAT CAS CONECT CAT 3 CAM CBB OAU CONECT CBB 3 CAT CBD HBB CONECT OAU 2 CAT CAV CONECT CAV 4 OAU HAV1 HAV2 HAV3 CONECT CAS 3 CAM CBA HAS CONECT CBA 3 CAS CBD HBA CONECT CBD 4 CBB CBA NBE HBD CONECT NBE 3 CBD CBG CBF CONECT CBG 4 NBE CBI HBG1 HBG2 CONECT CBF 4 NBE CBH HBF1 HBF2 CONECT CBH 4 CBF CBI HBH1 HBH2 CONECT CBI 4 CBG CBH NBJ HBI CONECT NBJ 3 CBI CBK HBJ CONECT CBK 4 NBJ HBK1 HBK2 HBK3 CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HAN 1 CAN CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAO 1 NAO CONECT HAY 1 CAY CONECT HBC 1 CBC CONECT HAZ 1 CAZ CONECT HAR 1 CAR CONECT HAE 1 NAE CONECT H6 1 C6 CONECT HAS 1 CAS CONECT HBB 1 CBB CONECT HBD 1 CBD CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAV3 1 CAV CONECT HBA 1 CBA CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBI 1 CBI CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBJ 1 NBJ CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBK3 1 CBK END HET BII 69 HETNAM BII 2-{[5-CHLORO-2-({(1E,4R)-2-METHOXY-4-[(3R)-3-(METHYLAMI HETNAM 2 BII NO)PYRROLIDIN-1-YL]CYCLOHEXA-2,5-DIEN-1-YLIDENE}AMINO)P HETNAM 3 BII YRIMIDIN-4-YL]AMINO}-N-(1-METHYLETHYL)BENZENESULFONAMID HETNAM 4 BII E FORMUL BII C25 H32 Cl1 N7 O3 S1 RESIDUE BIJ 63 CONECT CBD 4 CBF NBC HBD1 HBD2 CONECT CBF 4 CBD NBH HBF1 HBF2 CONECT NBH 3 CBF CBI CBG CONECT CBI 4 NBH HBI1 HBI2 HBI3 CONECT CBG 4 NBH CBE HBG1 HBG2 CONECT CBE 4 CBG NBC HBE1 HBE2 CONECT NBC 3 CBD CBE CBA CONECT CBA 3 NBC CAW CAV CONECT CAW 3 CBA CAQ HAW CONECT CAQ 3 CAW OAR CAL CONECT OAR 2 CAQ CAS CONECT CAS 4 OAR HAS1 HAS2 HAS3 CONECT CAV 3 CBA CAP HAV CONECT CAP 3 CAV CAL HAP CONECT CAL 3 CAQ CAP NAH CONECT NAH 2 CAL C2 CONECT C2 3 NAH N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 4 C6 CL5 C4 H5 CONECT CL5 1 C5 CONECT C4 3 N3 C5 NAE CONECT NAE 3 C4 CAJ HAE CONECT CAJ 3 NAE CAN CAO CONECT CAN 3 CAJ CAM CAY CONECT CAM 3 CAN OAI NAU CONECT OAI 1 CAM CONECT NAU 3 CAM CAT CAX CONECT CAT 4 NAU HAT1 HAT2 HAT3 CONECT CAX 4 NAU CAY HX2 HAX CONECT CAY 3 CAN CAX CBB CONECT CBB 3 CAY CAZ HBB CONECT CAZ 3 CBB CAO HAZ CONECT CAO 3 CAJ CAZ HAO CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBI3 1 CBI CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAP 1 CAP CONECT H6 1 C6 CONECT H5 1 C5 CONECT HX2 1 CAX CONECT HAE 1 NAE CONECT HAO 1 CAO CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAX 1 CAX CONECT HBB 1 CBB CONECT HAZ 1 CAZ END HET BIJ 63 HETNAM BIJ 7-{[(2Z,5S)-5-CHLORO-2-{[2-METHOXY-4-(4-METHYLPIPERAZIN HETNAM 2 BIJ -1-YL)PHENYL]IMINO}-2,5-DIHYDROPYRIMIDIN-4-YL]AMINO}-2- HETNAM 3 BIJ METHYL-2,3-DIHYDRO-1H-ISOINDOL-1-ONE FORMUL BIJ C25 H28 Cl1 N7 O2 RESIDUE BIK 23 CONECT O6 2 C6 HO6 CONECT C6 3 O6 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 C4A C1 CONECT C4A 3 C8A C5 C4 CONECT C5 3 C6 C4A H5 CONECT C4 3 C4A C3 H4 CONECT C1 3 C8A C2 H1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C4 C2 C31 CONECT C31 3 C3 O32 O31 CONECT O32 2 C31 H32 CONECT O31 1 C31 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H32 1 O32 END HET BIK 23 HETSYN BIK 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID HETNAM BIK 3,7-DIHYDROXY-2-NAPHTHOIC ACID FORMUL BIK C11 H8 O4 RESIDUE BIL 25 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C CB HA HAA CONECT CB 4 CA N CG HB CONECT N 3 CB HN HNA CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG H3D2 H2D2 H1D2 CONECT CD1 4 CG CE1 H1D1 H2D1 CONECT CE1 4 CD1 H3E1 H2E1 H1E1 CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HN 1 N CONECT HG 1 CG CONECT H3D2 1 CD2 CONECT H2D2 1 CD2 CONECT H1D2 1 CD2 CONECT H1D1 1 CD1 CONECT H2D1 1 CD1 CONECT H3E1 1 CE1 CONECT H2E1 1 CE1 CONECT H1E1 1 CE1 CONECT OXT 2 C HXT CONECT HNA 1 N CONECT HXT 1 OXT END HET BIL 25 HETSYN BIL (R,S)-beta-3-homoisoleucine HETNAM BIL (3R,4S)-3-amino-4-methylhexanoic acid FORMUL BIL C7 H15 N1 O2 RESIDUE BIM 74 CONECT C1 3 C3 O25 N2 CONECT C3 3 C1 C5 C11 CONECT C4 3 C5 O24 N2 CONECT C5 3 C3 C4 C6 CONECT C6 3 C5 C7 C8 CONECT C7 3 C6 C16 C9 CONECT C8 3 C6 N10 H8 CONECT N10 3 C8 C35 C9 CONECT C11 3 C3 C12 C13 CONECT C12 3 C11 N14 H12 CONECT C15 3 C13 C22 N14 CONECT C16 3 C7 C17 H16 CONECT C17 3 C16 C19 H17 CONECT C18 3 C19 C9 H18 CONECT C19 3 C17 C18 H19 CONECT C21 3 C23 C20 H21 CONECT C23 3 C21 C22 H23 CONECT O25 1 C1 CONECT C27 4 C26 C28 H271 H272 CONECT C30 3 C32 C29 H30 CONECT C32 3 C30 C34 H32 CONECT C33 3 C34 N31 N39 CONECT C34 3 C32 C33 C37 CONECT C35 4 N10 C36 H351 H352 CONECT C36 4 C35 C38 H361 H362 CONECT C37 4 C34 C38 H371 H372 CONECT C38 4 C36 C37 H381 H382 CONECT C40 4 N39 H401 H402 H403 CONECT C13 3 C11 C15 C20 CONECT C20 3 C21 C13 H20 CONECT C22 3 C15 C23 H22 CONECT N14 3 C12 C15 C26 CONECT C26 4 C27 N14 H261 H262 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C30 C28 N31 CONECT N31 2 C33 C29 CONECT N39 3 C33 C40 C41 CONECT C41 4 N39 H411 H412 H413 CONECT O24 1 C4 CONECT N2 3 C1 C4 HN2 CONECT C9 3 C7 N10 C18 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT HN2 1 N2 END HET BIM 74 HETNAM BIM BIS-(INDOLE)MALEIMIDE PYRIDINOPHANE FORMUL BIM C34 H33 N5 O2 RESIDUE BIN 49 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C8 C12 CONECT C8 3 C7 C11 C18 CONECT C9 3 C12 C14 N10 CONECT C11 3 C8 C15 N10 CONECT C12 3 C7 C9 C13 CONECT C13 3 C12 O3A O3B CONECT C14 3 C9 O4A O4B CONECT C15 4 C11 H151 H152 H153 CONECT C16 4 C17 H161 H162 H163 CONECT C17 4 C16 N10 H171 H172 CONECT C18 3 C8 O8A O8 CONECT C19 4 C20 C21 O8 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT N10 3 C9 C11 C17 CONECT O3A 1 C13 CONECT O3B 2 C13 HOB3 CONECT O4A 1 C14 CONECT O4B 2 C14 HOB4 CONECT O8A 1 C18 CONECT O8 2 C18 C19 CONECT CL2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HOB3 1 O3B CONECT HOB4 1 O4B END HET BIN 49 HETNAM BIN 2,3-DICARBOXY-4-(2-CHLORO-PHENYL)-1-ETHYL-5-ISOPROPOXYC HETNAM 2 BIN ARBONYL-6-METHYL-PYRIDINIUM FORMUL BIN C20 H21 Cl1 N1 O6 1+ RESIDUE BIO 28 CONECT N1 2 C2 C8A CONECT N2 3 C2 HN21 HN22 CONECT C2 3 N1 N2 N3 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N8 2 C8A C7 CONECT C7 3 N8 C6 H7 CONECT C6 3 C7 N5 C9 CONECT N5 2 C4A C6 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO1 CONECT C11 4 C10 H111 H112 H113 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO1 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET BIO 28 HETNAM BIO BIOPTERIN FORMUL BIO C9 H11 N5 O3 RESIDUE BIP 24 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 C H2 CONECT C3 4 C2 I H31 H32 CONECT I 1 C3 CONECT C 4 C2 C1' H1 H2A CONECT C1' 3 C C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C CONECT H2A 1 C CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET BIP 24 HETNAM BIP 2-BENZYL-3-IODOPROPANOIC ACID FORMUL BIP C10 H11 I1 O2 RESIDUE BIQ 84 CONECT C1 3 C2 C48 H1 CONECT C2 3 C1 C3 C45 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 3 O4 N6 O44 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 C41 H7 CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 4 N10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 N14 O15 CONECT N14 3 C13 H141 H142 CONECT O15 1 C13 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C20 C26 H19 CONECT C20 3 C19 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C19 C27 H261 H262 CONECT C27 3 C26 C28 C43 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 O31 C42 CONECT O31 2 C30 C32 CONECT C32 3 O31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C41 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 N38 CONECT N38 3 C37 O39 O40 CONECT O39 1 N38 CONECT O40 1 N38 CONECT C41 4 C7 C34 H411 H412 CONECT C42 3 C30 C43 H42 CONECT C43 3 C27 C42 H43 CONECT O44 1 C5 CONECT C45 3 C2 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C1 C47 H48 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 END HET BIQ 84 HETNAM BIQ BENZYL [12-(2-AMINO-2-OXOETHYL)-4-NITRO-10,13-DIOXO-15- HETNAM 2 BIQ [(PROPYLAMINO)CARBONYL]-2-OXA-11,14-DIAZATRICYCLO[15 .2 HETNAM 3 BIQ .2.1~3,7~]DOCOSA-1(19),3(22),4,6,17,20-HEXAEN-9-YL]CARB HETNAM 4 BIQ AMATE FORMUL BIQ C33 H36 N6 O9 RESIDUE BIR 56 CONECT C3 4 C2 H31 H32 H33 CONECT C2 4 C3 N1 P4 H2 CONECT N1 3 C2 HN11 HN12 CONECT P4 4 C2 O6 O5 C7 CONECT O6 1 P4 CONECT O5 2 P4 HO5 CONECT C7 4 P4 C8 H71 H72 CONECT C8 4 C7 C10 C9 H8 CONECT C10 3 C8 O23 N24 CONECT O23 1 C10 CONECT N24 3 C10 C25 H24 CONECT C25 4 N24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 3 C25 O28 O29 CONECT O28 2 C27 H28 CONECT O29 1 C27 CONECT C9 4 C8 C11 H91 H92 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO5 1 O5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H24 1 N24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H28 1 O28 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET BIR 56 HETNAM BIR N-[3-[(1-AMINOETHYL)(HYDROXY)PHOSPHORYL]-2-(1,1'-BIPHEN HETNAM 2 BIR YL-4-YLMETHYL)PROPANOYL]ALANINE FORMUL BIR C21 H27 N2 O5 P1 RESIDUE BIS 61 CONECT PB 4 O2B O3B O3A C11 CONECT O2B 2 PB HO2B CONECT O3B 1 PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C11 4 PB F11 F12 C12 CONECT F11 1 C11 CONECT F12 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 F51 F52 PN CONECT F51 1 C15 CONECT F52 1 C15 CONECT PN 4 C15 ON1 ON2 ON3 CONECT ON1 2 PN HO1 CONECT ON2 2 PN HO2 CONECT ON3 1 PN CONECT HO2B 1 O2B CONECT HO1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO1 1 ON1 CONECT HO2 1 ON2 END HET BIS 61 HETNAM BIS 1,1,5,5-TETRAFLUOROPHOSPHOPENTYLPHOSPHONIC ACID ADENYLA HETNAM 2 BIS TE ESTER FORMUL BIS C15 H22 F4 N5 O12 P3 RESIDUE BIT 38 CONECT O2 1 C4 CONECT C4 3 O2 C5 C3 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C18 C8 CONECT C18 4 C7 H181 H182 H183 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C3 4 C4 C11 O1 C2 CONECT C11 3 C3 N2 N1 CONECT N2 2 C10 C11 CONECT O1 2 C3 HO1 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N1 H11 H12 CONECT N1 3 C11 C1 C12 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET BIT 38 HETSYN BIT (S)-BLEBBISTATIN, (3AS)-3A-HYDROXY-6-METHYL-1-PHENYL-3, HETSYN 2 BIT 3A-DIHYDRO-1H-PYRROLO[2,3-B]QUINOLIN-4(2H)-ONE HETNAM BIT (-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3-B] HETNAM 2 BIT -7-METHYLQUINOLIN-4-ONE FORMUL BIT C18 H16 N2 O2 RESIDUE BIU 22 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB HG2 HG2A HG2B CONECT CG1 4 CB CD1 HG1 HG1A CONECT CD1 4 CG1 BR HD1 HD1A CONECT C 3 CA O OXT CONECT O 1 C CONECT BR 1 CD1 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET BIU 22 HETNAM BIU 5-bromo-L-isoleucine FORMUL BIU C6 H12 Br1 N1 O2 RESIDUE BIV 90 CONECT O2 2 C3 HO2 CONECT O3 2 C25 HO3 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 O3 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O1 2 C1 HO1 CONECT C21 4 C20 C28 H211 H212 CONECT C28 4 C21 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 O4 C32 C33 CONECT O4 2 C30 HO4 CONECT C32 4 C30 H321 H322 H323 CONECT C33 4 C30 H331 H332 H333 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HO4 1 O4 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET BIV 90 HETSYN BIV GEMINI HETNAM BIV 21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL HETNAM 2 BIV , 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E) FORMUL BIV C32 H54 O4 RESIDUE BIW 65 CONECT C1 3 C2 C6 C21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C24 CONECT C8 3 N7 C9 C16 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C10 C14 H15 H15A CONECT C16 3 C8 C17 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 O19 H18 CONECT O19 2 C18 C20 CONECT C20 3 C16 O19 H20 CONECT C21 3 C1 O22 O23 CONECT O22 2 C21 HO22 CONECT O23 1 C21 CONECT C24 4 N7 C25 H24 H24A CONECT C25 3 C24 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 C32 CONECT C28 4 N27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 C33 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 N27 C31 H32 H32A CONECT C33 3 C30 O34 O35 CONECT O34 2 C33 HO34 CONECT O35 1 C33 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HO22 1 O22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HO34 1 O34 END HET BIW 65 HETNAM BIW 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl HETNAM 2 BIW -2-furan-3-yl-1H-indole-6-carboxylic acid FORMUL BIW C27 H30 N2 O6 RESIDUE BIX 38 CONECT C2 4 C3 C4 N H2 CONECT C5 4 C4 P6 H5 H5A CONECT C3 3 C2 O1 O3 CONECT C4 4 C2 C5 H4 H4A CONECT C1 4 CA P6 H1 H1A CONECT O1 2 C3 H16 CONECT OE2 2 CD H15 CONECT CD 3 OE2 OE1 CG CONECT OE1 1 CD CONECT CG 4 CD CB HG HGA CONECT CB 4 CG CA HB HBA CONECT CA 4 C1 CB C HA CONECT C 3 CA OC O CONECT OC 2 C H17 CONECT O 1 C CONECT P6 4 C5 C1 O61 O6 CONECT O61 2 P6 H18 CONECT O6 1 P6 CONECT N 3 C2 HN HNA CONECT O3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HG 1 CG CONECT HGA 1 CG CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT H15 1 OE2 CONECT H16 1 O1 CONECT H17 1 OC CONECT H18 1 O61 END HET BIX 38 HETNAM BIX (2S)-2-{[(S)-[(3S)-3-amino-3-carboxypropyl](hydroxy)pho HETNAM 2 BIX sphoryl]methyl}pentanedioic acid FORMUL BIX C10 H18 N1 O8 P1 RESIDUE BIY 25 CONECT O14 1 C12 CONECT C12 3 O14 C3 OXT CONECT C3 3 C12 C2 S4 CONECT C2 3 C3 N1 H2 CONECT N1 3 C2 C6 H1 CONECT S4 2 C3 C5 CONECT C5 4 S4 C11 C10 C6 CONECT C11 4 C5 H111 H112 H113 CONECT C10 4 C5 H101 H102 H103 CONECT C6 4 N1 C5 C7 H6 CONECT C7 3 C6 O9 O8 CONECT O9 1 C7 CONECT O8 2 C7 H8 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT CONECT H1 1 N1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 O8 END HET BIY 25 HETNAM BIY (3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicar HETNAM 2 BIY boxylic acid FORMUL BIY C8 H11 N1 O4 S1 RESIDUE BIZ 94 CONECT C 3 O N1 N1' CONECT O 1 C CONECT N1 3 C C2 HN1 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 N8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N8 3 C5 C9 HN8 CONECT C9 3 N8 C10 C11 CONECT C10 3 C4 C9 H10 CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 C17 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 C16 C18 H15 CONECT C16 3 C15 C17 C23 CONECT C17 3 N13 C16 C19 CONECT C18 4 C15 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 O21 C22 CONECT O21 2 C20 HO2 CONECT C22 3 C20 C23 N27 CONECT C23 3 C16 C22 C24 CONECT C24 3 C23 C25 C26 CONECT C25 3 C24 N27 H25 CONECT C26 4 C24 H261 H262 H263 CONECT N27 3 C22 C25 HN7 CONECT N1' 3 C C2' HN1' CONECT C2' 3 N1' C3' C7' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' CA' CONECT C5' 3 C4' C6' N8' CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C2' C6' H7' CONECT N8' 3 C5' C9' HN8' CONECT C9' 3 N8' CA' CB' CONECT CA' 3 C4' C9' H10' CONECT CB' 3 C9' OC' ND' CONECT OC' 1 CB' CONECT ND' 3 CB' CE' CH' CONECT CE' 4 ND' CF' H4'1 H4'2 CONECT CF' 4 CE' CG' CI' H15' CONECT CG' 3 CF' CH' CN' CONECT CH' 3 ND' CG' CJ' CONECT CI' 4 CF' H8'1 H8'2 H8'3 CONECT CJ' 3 CH' CK' H19' CONECT CK' 3 CJ' OL' CM' CONECT OL' 2 CK' HO2' CONECT CM' 3 CK' CN' NR' CONECT CN' 3 CG' CM' CO' CONECT CO' 3 CN' CP' CQ' CONECT CP' 3 CO' NR' H25' CONECT CQ' 4 CO' H6'1 H6'2 H6'3 CONECT NR' 3 CM' CP' HN7' CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT HO2 1 O21 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN7 1 N27 CONECT HN1' 1 N1' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HN8' 1 N8' CONECT H10' 1 CA' CONECT H4'1 1 CE' CONECT H4'2 1 CE' CONECT H15' 1 CF' CONECT H8'1 1 CI' CONECT H8'2 1 CI' CONECT H8'3 1 CI' CONECT H19' 1 CJ' CONECT HO2' 1 OL' CONECT H25' 1 CP' CONECT H6'1 1 CQ' CONECT H6'2 1 CQ' CONECT H6'3 1 CQ' CONECT HN7' 1 NR' END HET BIZ 94 HETNAM BIZ BIZELESIN FORMUL BIZ C43 H38 N8 O5 RESIDUE BJ1 42 CONECT OAA 2 CAJ HOAA CONECT OAB 2 CAK HOAB CONECT OAC 2 CAO HOAC CONECT OAD 2 CAP HOAD CONECT OAE 2 CAQ HOAE CONECT OAF 2 CAR HOAF CONECT OAG 1 SAV CONECT OAH 1 SAV CONECT OAI 1 SAV CONECT CAJ 4 OAA CAO HAJ HAJA CONECT CAK 4 OAB CAS HAK HAKA CONECT CAL 4 CAP SAU HAL HALA CONECT CAM 4 CAQ SAU HAM HAMA CONECT OAN 2 CAT SAV CONECT CAO 4 OAC CAJ CAT HAO CONECT CAP 4 OAD CAL CAR HAP CONECT CAQ 4 OAE CAM CAT HAQ CONECT CAR 4 OAF CAP CAS HAR CONECT CAS 4 CAK CAR SAU HAS CONECT CAT 4 OAN CAO CAQ HAT CONECT SAU 3 CAL CAM CAS CONECT SAV 4 OAG OAH OAI OAN CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT END HET BJ1 42 HETNAM BJ1 (1R,2S)-1-[(1S)-1,2-dihydroxyethyl]-3-[(2R,3S,4S)-3,4-d HETNAM 2 BJ1 ihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2 HETNAM 3 BJ1 -hydroxypropyl sulfate FORMUL BJ1 C10 H20 O10 S2 RESIDUE BJA 75 CONECT C7 4 S8 C4 H7 H7A CONECT S8 4 C7 O28 O29 N9 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT O28 1 S8 CONECT O29 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C30 C11 H10 CONECT C30 4 C10 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 N33 H32 H32A CONECT N33 3 C32 C34 HN33 CONECT C34 3 N33 N36 N35 CONECT N36 3 C34 HN36 HN3A CONECT N35 2 C34 HN35 CONECT C11 3 C10 O27 N12 CONECT O27 1 C11 CONECT N12 3 C11 C13 C16 CONECT C13 4 N12 C17 C14 H13 CONECT C17 3 C13 O26 N18 CONECT O26 1 C17 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N12 C15 H16 H16A CONECT N18 3 C17 C19 HN18 CONECT C19 4 N18 C20 H19 H19A CONECT C20 3 C19 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C37 C22 CONECT C37 3 C23 N38 N39 CONECT N38 2 C37 HN38 CONECT N39 3 C37 HN39 HN3B CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 H21 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN33 1 N33 CONECT HN36 1 N36 CONECT HN3A 1 N36 CONECT HN35 1 N35 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H25 1 C25 CONECT H24 1 C24 CONECT HN38 1 N38 CONECT HN39 1 N39 CONECT HN3B 1 N39 CONECT H22 1 C22 CONECT H21 1 C21 END HET BJA 75 HETNAM BJA (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentan HETNAM 2 BJA oyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-car HETNAM 3 BJA boxamide FORMUL BJA C26 H36 N8 O4 S1 RESIDUE BJC 92 CONECT N1 3 C2 C14 C16 CONECT C2 4 N1 C5 H2 H2A CONECT C5 4 C2 C8 H5 H5A CONECT C8 4 C5 C11 H8 H8A CONECT C11 4 C8 C14 H11 H11A CONECT C14 3 N1 C11 O15 CONECT O15 1 C14 CONECT C16 4 N1 C17 C85 C89 CONECT C17 4 C16 C19 C30 H17 CONECT C19 4 C17 C22 H19 H19A CONECT C22 4 C19 C24 C33 H22 CONECT C24 4 C22 C27 H24 H24A CONECT C27 4 C24 C30 H27 H27A CONECT C30 4 C17 C27 H30 H30A CONECT C33 3 C22 O34 N35 CONECT O34 1 C33 CONECT N35 3 C33 C37 HN35 CONECT C37 4 N35 C39 C71 H37 CONECT C39 4 C37 O41 C43 H39 CONECT O41 2 C39 HO41 CONECT C43 4 C39 N46 H43 H43A CONECT N46 3 C43 C48 HN46 CONECT C48 4 N46 C51 H48 H48A CONECT C51 3 C48 C52 C59 CONECT C52 3 C51 C54 H52 CONECT C54 3 C52 C55 C61 CONECT C55 3 C54 C57 H55 CONECT C57 3 C55 C59 H57 CONECT C59 3 C51 C57 H59 CONECT C61 4 C54 C63 C67 H61 CONECT C63 4 C61 H63 H63A H63B CONECT C67 4 C61 H67 H67A H67B CONECT C71 4 C37 C74 H71 H71A CONECT C74 3 C71 C75 C83 CONECT C75 3 C74 C77 H75 CONECT C77 3 C75 C79 H77 CONECT C79 3 C77 C81 H79 CONECT C81 3 C79 C83 H81 CONECT C83 3 C74 C81 H83 CONECT C85 4 C16 H85 H85A H85B CONECT C89 4 C16 H89 H89A H89B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HN35 1 N35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT HO41 1 O41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HN46 1 N46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H52 1 C52 CONECT H55 1 C55 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H63B 1 C63 CONECT H67 1 C67 CONECT H67A 1 C67 CONECT H67B 1 C67 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H75 1 C75 CONECT H77 1 C77 CONECT H79 1 C79 CONECT H81 1 C81 CONECT H83 1 C83 CONECT H85 1 C85 CONECT H85A 1 C85 CONECT H85B 1 C85 CONECT H89 1 C89 CONECT H89A 1 C89 CONECT H89B 1 C89 END HET BJC 92 HETSYN BJC (1R,3S)-3-[1-Methyl-1-(2-oxo-piperidin-1-yl)-ethyl]-cyc HETSYN 2 BJC lohexanecarboxylic acid [(1S,2R)-1-benzyl-2-hydroxy-3-( HETSYN 3 BJC 3-isopropyl-benzylamino)-propyl]-amide HETNAM BJC (1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylet HETNAM 2 BJC hyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin- HETNAM 3 BJC 1-yl)ethyl]cyclohexanecarboxamide FORMUL BJC C35 H51 N3 O3 RESIDUE BJG 67 CONECT C8 4 C9 N7 H81C H82C CONECT C9 4 C8 N10 H91C H92C CONECT N10 3 C9 C35 C11 CONECT C35 4 N10 H351 H352 H353 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 N7 H121 H122 CONECT N7 3 C8 C12 C16 CONECT C16 3 N7 C17 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 N34 CONECT N34 3 C13 C23 H34 CONECT C23 3 N34 N24 N22 CONECT N24 2 C23 C19 CONECT N22 2 C23 C21 CONECT C21 3 N22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 N24 C20 C29 CONECT C29 3 C19 N25 C28 CONECT N25 3 C29 C33 C26 CONECT C33 4 N25 H331 H332 H333 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C30 C26 CONECT C30 3 C27 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 H321 H322 CONECT C26 3 N25 C27 C1 CONECT C1 3 C26 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 CL1 C4 CONECT CL1 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C36 CONECT C36 4 C6 H361 H362 H363 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H34 1 N34 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET BJG 67 HETNAM BJG 2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methyl HETNAM 2 BJG piperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole- HETNAM 3 BJG 3-carboxamide FORMUL BJG C28 H30 Cl1 N7 O1 RESIDUE BJH 33 CONECT C2 4 C1 C5 H21 H22 CONECT C1 4 C2 N1 B H1 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 C4 O2 CONECT C4 4 C3 H41 H42 H43 CONECT O2 1 C3 CONECT C11 3 O3 O4 C9 CONECT O3 2 C11 HO3 CONECT O4 1 C11 CONECT B 3 C1 OB1 OB2 CONECT OB1 2 B HOB1 CONECT C6 3 C5 C7 H6 CONECT C5 3 C2 C6 C10 CONECT C7 3 C6 C8 H7 CONECT C10 3 C5 C9 O5 CONECT C8 3 C7 C9 H8 CONECT C9 3 C11 C10 C8 CONECT OB2 2 B HOB2 CONECT O5 2 C10 HO5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HO3 1 O3 CONECT HOB1 1 OB1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HOB2 1 OB2 CONECT HO5 1 O5 END HET BJH 33 HETNAM BJH 1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BOR HETNAM 2 BJH ONIC ACID FORMUL BJH C11 H14 B1 N1 O6 RESIDUE BJI 32 CONECT C2 4 C1 C5 H21 H22 CONECT C1 4 C2 N1 B H1 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 C4 O2 CONECT C4 4 C3 H41 H42 H43 CONECT O2 1 C3 CONECT C11 3 O3 O4 C9 CONECT O3 2 C11 HO3 CONECT O4 1 C11 CONECT B 3 C1 OB1 OB2 CONECT OB1 2 B HOB1 CONECT C6 3 C5 C7 H6 CONECT C5 3 C2 C6 C10 CONECT C7 3 C6 C8 H7 CONECT C10 3 C5 C9 H10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C11 C10 C8 CONECT OB2 2 B HOB2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HO3 1 O3 CONECT HOB1 1 OB1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H8 1 C8 CONECT HOB2 1 OB2 END HET BJI 32 HETNAM BJI 1(R)-1-ACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID FORMUL BJI C11 H14 B1 N1 O5 RESIDUE BJM 48 CONECT C1 4 C2 C3 C4 C5 CONECT C2 4 C1 C6 N7 H2 CONECT C3 4 C1 C8 H3 H3A CONECT C8 4 C3 C13 C14 O15 CONECT C9 4 C13 C16 C4 H9 CONECT C10 4 C14 C16 C5 H10 CONECT C13 4 C8 C9 H13 H13A CONECT C14 4 C8 C10 H14 H14A CONECT C16 4 C9 C10 H16 H16A CONECT C19 4 C20 C21 C17 H19 CONECT C20 4 C19 C17 H20 H20A CONECT C21 4 C19 C18 H21 H21A CONECT C22 2 N23 C18 CONECT N23 1 C22 CONECT C4 4 C1 C9 H4 H4A CONECT C5 4 C1 C10 H5 H5A CONECT C6 3 C2 N11 O12 CONECT N7 3 C2 HN7 HN7A CONECT N11 3 C6 C17 C18 CONECT O12 1 C6 CONECT O15 2 C8 HO15 CONECT C17 4 C19 C20 N11 H17 CONECT C18 4 C21 C22 N11 H18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HO15 1 O15 CONECT H17 1 C17 CONECT H18 1 C18 END HET BJM 48 HETNAM BJM (1S,3S,5S)-2-{(2S)-2-amino-2-[(1R,3S,5R,7S)-3-hydroxytr HETNAM 2 BJM icyclo[3.3.1.1~3,7~]dec-1-yl]acetyl}-2-azabicyclo[3.1.0 HETNAM 3 BJM ]hexane-3-carbonitrile FORMUL BJM C18 H25 N3 O2 RESIDUE BJP 42 CONECT C2 4 C1 C5 H21 H22 CONECT C1 4 C2 B N1 H1 CONECT C11 3 O3 O4 C9 CONECT O3 2 C11 HO3 CONECT O4 1 C11 CONECT B 3 C1 OB1 OB2 CONECT OB1 2 B HOB1 CONECT C6 3 C5 C7 H6 CONECT C5 3 C2 C6 C10 CONECT C7 3 C6 C8 H7 CONECT C10 3 C5 C9 H10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C11 C10 C8 CONECT OB2 2 B HOB2 CONECT C19 3 C20 C24 C25 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C19 C23 H241 CONECT C25 4 C19 C26 H251 H252 CONECT C26 3 C25 O6 N1 CONECT O6 1 C26 CONECT N1 3 C1 C26 HN1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT HOB1 1 OB1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H8 1 C8 CONECT HOB2 1 OB2 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN1 1 N1 END HET BJP 42 HETNAM BJP (1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC HETNAM 2 BJP ACID FORMUL BJP C17 H18 B1 N1 O5 RESIDUE BJZ 56 CONECT C1 3 C2 C8 CL56 CONECT C2 3 C1 C4 H2 CONECT C4 3 C2 C5 N11 CONECT C5 3 C4 C7 H5 CONECT C7 3 C5 C8 CL10 CONECT C8 3 C1 C7 H8 CONECT CL10 1 C7 CONECT N11 3 C4 C12 C15 CONECT C12 3 N11 N13 O55 CONECT N13 3 C12 C14 C51 CONECT C14 4 N13 C15 C17 C24 CONECT C15 3 N11 C14 O16 CONECT O16 1 C15 CONECT C17 4 C14 N20 H17 H17A CONECT N20 3 C17 C21 C38 CONECT C21 4 N20 C24 H21 H21A CONECT C24 4 C14 C21 C26 H24 CONECT C26 3 C24 C27 C34 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C31 H29 CONECT C31 3 C29 C32 C36 CONECT C32 3 C31 C34 H32 CONECT C34 3 C26 C32 H34 CONECT C36 2 C31 N37 CONECT N37 1 C36 CONECT C38 3 N20 N39 C45 CONECT N39 2 C38 C40 CONECT C40 3 N39 C42 H40 CONECT C42 3 C40 C43 C47 CONECT C43 3 C42 C45 H43 CONECT C45 3 C38 C43 H45 CONECT C47 3 C42 O48 O49 CONECT O48 1 C47 CONECT O49 2 C47 HO49 CONECT C51 4 N13 H51 H51A H51B CONECT O55 1 C12 CONECT CL56 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H40 1 C40 CONECT H43 1 C43 CONECT H45 1 C45 CONECT HO49 1 O49 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 END HET BJZ 56 HETNAM BJZ 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-m HETNAM 2 BJZ ethyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine HETNAM 3 BJZ -3-carboxylic acid FORMUL BJZ C26 H19 Cl2 N5 O4 RESIDUE BK1 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAX CONECT C5 3 C4 C6 CAR CONECT C6 3 N1 C5 NAC CONECT CAA 4 CAW HAA HAAA HAAB CONECT CAB 4 CAW HAB HABA HABB CONECT NAC 3 C6 HNAC HNAA CONECT CAD 3 CAE CAH HAD CONECT CAE 3 CAD CAJ HAE CONECT CAF 3 CAG CAI HAF CONECT CAG 3 CAF CAQ HAG CONECT CAH 3 CAD CAS HAH CONECT CAI 3 CAF CAS HAI CONECT CAJ 3 CAE CAT HAJ CONECT CAL 4 CAQ CAR HAL HALA CONECT NAO 2 CAR NAX CONECT CAQ 3 CAG CAL CAT CONECT CAR 3 C5 CAL NAO CONECT CAS 3 CAH CAI CAT CONECT CAT 3 CAJ CAQ CAS CONECT CAW 4 CAA CAB NAX HAW CONECT NAX 3 C4 NAO CAW CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAW 1 CAW END HET BK1 43 HETSYN BK1 4-Amino-1-iso-propyl-3-(1-naphthylmethyl)pyrazolo[3,4-d HETSYN 2 BK1 ]pyrimidine HETNAM BK1 1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo HETNAM 2 BK1 [3,4-d]pyrimidin-4-amine FORMUL BK1 C19 H19 N5 RESIDUE BK2 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAW CONECT C5 3 C4 C6 CAR CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAX HAA HAAA HAAB CONECT CAB 4 CAX HAB HABA HABB CONECT CAC 4 CAX HAC HACA HACB CONECT NAD 3 C6 HNAD HNAA CONECT CAE 3 CAF CAI HAE CONECT CAF 3 CAE CAJ HAF CONECT CAH 3 CAK CAQ HAH CONECT CAI 3 CAE CAS HAI CONECT CAJ 3 CAF CAT HAJ CONECT CAK 3 CAH CAS HAK CONECT CAL 3 CAQ CAT HAL CONECT NAO 2 CAR NAW CONECT CAQ 3 CAH CAL CAR CONECT CAR 3 C5 NAO CAQ CONECT CAS 3 CAI CAK CAT CONECT CAT 3 CAJ CAL CAS CONECT NAW 3 C4 NAO CAX CONECT CAX 4 CAA CAB CAC NAW CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET BK2 43 HETSYN BK2 4-Amino-1-tert-butyl-3-(2-naphthyl)pyrazolo[3,4-d]pyrim HETSYN 2 BK2 idine HETNAM BK2 1-tert-butyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimi HETNAM 2 BK2 din-4-amine FORMUL BK2 C19 H19 N5 RESIDUE BK3 52 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NBB CONECT C5 3 C4 C6 CAV CONECT C6 3 N1 C5 NAA CONECT NAA 3 C6 HNAA HNAB CONECT NBB 3 C4 NAR CAO CONECT NAR 2 NBB CAV CONECT NAS 3 CAJ CAK HNAS CONECT CAB 3 CAC CAG HAB CONECT CAC 3 CAB CAI HAC CONECT CAD 3 CAE CAH HAD CONECT CAE 3 CAD CAU HAE CONECT CAG 3 CAB CAW HAG CONECT CAH 3 CAD CAW HAH CONECT CAI 3 CAC CAX HAI CONECT CAJ 4 NAS CAL HAJ HAJA CONECT CAK 4 NAS CAM HAK HAKA CONECT CAL 4 CAJ CBA HAL HALA CONECT CAM 4 CAK CBA HAM HAMA CONECT CAN 4 CAU CAV HAN HANA CONECT CAO 4 NBB CBA HAO HAOA CONECT CAU 3 CAE CAN CAX CONECT CAV 3 C5 NAR CAN CONECT CAW 3 CAG CAH CAX CONECT CAX 3 CAI CAU CAW CONECT CBA 4 CAL CAM CAO HBA CONECT H2 1 C2 CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAS 1 NAS CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HBA 1 CBA END HET BK3 52 HETNAM BK3 3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-p HETNAM 2 BK3 yrazolo[3,4-d]pyrimidin-4-amine FORMUL BK3 C22 H24 N6 RESIDUE BK4 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAY CONECT C5 3 C4 C6 CAS CONECT C6 3 N1 C5 NAD CONECT CAA 4 OAO HAA HAAA HAAB CONECT CAB 4 CAX HAB HABA HABB CONECT CAC 4 CAX HAC HACA HACB CONECT NAD 3 C6 HNAD HNAA CONECT CAF 3 CAH CAP HAF CONECT CAG 3 CAI CAQ HAG CONECT CAH 3 CAF CAU HAH CONECT CAI 3 CAG CAT HAI CONECT CAJ 3 CAP CAT HAJ CONECT CAK 3 CAQ CAU HAK CONECT NAN 2 CAS NAY CONECT OAO 2 CAA CAP CONECT CAP 3 CAF CAJ OAO CONECT CAQ 3 CAG CAK CAS CONECT CAS 3 C5 NAN CAQ CONECT CAT 3 CAI CAJ CAU CONECT CAU 3 CAH CAK CAT CONECT CAX 4 CAB CAC NAY HAX CONECT NAY 3 C4 NAN CAX CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAX 1 CAX END HET BK4 44 HETSYN BK4 RM-1-87 HETNAM BK4 3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazol HETNAM 2 BK4 o[3,4-d]pyrimidin-4-amine FORMUL BK4 C19 H19 N5 O1 RESIDUE BK5 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAZ CONECT C5 3 C4 C6 CAT CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAL HAA HAAA HAAB CONECT CAB 4 CAY HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT NAD 3 C6 HNAD HNAA CONECT CAE 3 CAG CAQ HAE CONECT CAF 3 CAH CAR HAF CONECT CAG 3 CAE CAV HAG CONECT CAH 3 CAF CAU HAH CONECT CAJ 3 CAQ CAU HAJ CONECT CAK 3 CAR CAV HAK CONECT CAL 4 CAA OAP HAL HALA CONECT NAO 2 CAT NAZ CONECT OAP 2 CAL CAQ CONECT CAQ 3 CAE CAJ OAP CONECT CAR 3 CAF CAK CAT CONECT CAT 3 C5 NAO CAR CONECT CAU 3 CAH CAJ CAV CONECT CAV 3 CAG CAK CAU CONECT CAY 4 CAB CAC NAZ HAY CONECT NAZ 3 C4 NAO CAY CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAY 1 CAY END HET BK5 47 HETSYN BK5 RM-1-89 HETNAM BK5 3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo HETNAM 2 BK5 [3,4-d]pyrimidin-4-amine FORMUL BK5 C20 H21 N5 O1 RESIDUE BK6 53 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NBC CONECT C5 3 C4 C6 CAW CONECT C6 3 N1 C5 NAB CONECT CAA 4 OAS HAA HAAA HAAB CONECT NAB 3 C6 HNAB HNAA CONECT CAC 3 CAE CAT HAC CONECT CAD 3 CAF CAU HAD CONECT CAE 3 CAC CAY HAE CONECT CAF 3 CAD CAX HAF CONECT CAH 3 CAT CAX HAH CONECT CAI 3 CAU CAY HAI CONECT CAJ 4 CAL NAR HAJ HAJA CONECT CAK 4 CAM NAR HAK HAKA CONECT CAL 4 CAJ CBB HAL HALA CONECT CAM 4 CAK CBB HAM HAMA CONECT CAN 4 CBB NBC HAN HANA CONECT NAQ 2 CAW NBC CONECT NAR 3 CAJ CAK HNAR CONECT OAS 2 CAA CAT CONECT CAT 3 CAC CAH OAS CONECT CAU 3 CAD CAI CAW CONECT CAW 3 C5 NAQ CAU CONECT CAX 3 CAF CAH CAY CONECT CAY 3 CAE CAI CAX CONECT CBB 4 CAL CAM CAN HBB CONECT NBC 3 C4 CAN NAQ CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAR 1 NAR CONECT HBB 1 CBB END HET BK6 53 HETSYN BK6 RM-1-130 HETNAM BK6 3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1 HETNAM 2 BK6 H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL BK6 C22 H24 N6 O1 RESIDUE BK7 56 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NBD CONECT C5 3 C4 C6 CAX CONECT C6 3 N1 C5 NAB CONECT CAA 4 CAJ HAA HAAA HAAB CONECT NAB 3 C6 HNAB HNAA CONECT CAC 3 CAE CAU HAC CONECT CAD 3 CAF CAV HAD CONECT CAE 3 CAC CAZ HAE CONECT CAF 3 CAD CAY HAF CONECT CAH 3 CAU CAY HAH CONECT CAI 3 CAV CAZ HAI CONECT CAJ 4 CAA OAT HAJ HAJA CONECT CAK 4 CAM NAS HAK HAKA CONECT CAL 4 CAN NAS HAL HALA CONECT CAM 4 CAK CBC HAM HAMA CONECT CAN 4 CAL CBC HAN HANA CONECT CAO 4 CBC NBD HAO HAOA CONECT NAR 2 CAX NBD CONECT NAS 3 CAK CAL HNAS CONECT OAT 2 CAJ CAU CONECT CAU 3 CAC CAH OAT CONECT CAV 3 CAD CAI CAX CONECT CAX 3 C5 NAR CAV CONECT CAY 3 CAF CAH CAZ CONECT CAZ 3 CAE CAI CAY CONECT CBC 4 CAM CAN CAO HBC CONECT NBD 3 C4 CAO NAR CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAS 1 NAS CONECT HBC 1 CBC END HET BK7 56 HETSYN BK7 RM-1-132 HETNAM BK7 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H HETNAM 2 BK7 -pyrazolo[3,4-d]pyrimidin-4-amine FORMUL BK7 C23 H26 N6 O1 RESIDUE BK9 23 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAE CONECT C5 3 C4 C6 CAF CONECT C6 3 N1 C5 OAJ CONECT CAA 4 CAG HA1 HA2 HA3 CONECT CAB 3 CAC CAE HAB CONECT CAC 3 CAB CAF HAC CONECT CAE 3 C4 CAB HAE CONECT CAF 3 C5 CAC HAF CONECT CAG 4 CAA OAJ HAG1 HAG2 CONECT OAJ 2 C6 CAG CONECT H2 1 C2 CONECT HA1 1 CAA CONECT HA2 1 CAA CONECT HA3 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG END HET BK9 23 HETNAM BK9 4-ethoxyquinazoline FORMUL BK9 C10 H10 N2 O1 RESIDUE BKA 22 CONECT O3 1 C3 CONECT C3 3 O3 C2 C4 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 H7 H7A H7B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET BKA 22 HETNAM BKA 3-oxoheptanoic acid FORMUL BKA C7 H12 O3 RESIDUE BL0 23 CONECT CA1 4 NA1 HA1 HA1A HA1B CONECT NA1 3 CA1 CA2 CA3 CONECT CA2 4 NA1 HA2 HA2A HA2B CONECT CA3 3 NA1 SA1 NA2 CONECT SA1 2 CA3 CA4 CONECT NA2 2 CA3 NA3 CONECT NA3 2 NA2 CA4 CONECT CA4 3 SA1 NA3 CA5 CONECT CA5 4 CA4 SA2 HA5 HA5A CONECT SA2 4 CA5 OA1 NA4 OA2 CONECT OA1 1 SA2 CONECT NA4 3 SA2 HNA4 HNAA CONECT OA2 1 SA2 CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HA1B 1 CA1 CONECT HA2 1 CA2 CONECT HA2A 1 CA2 CONECT HA2B 1 CA2 CONECT HA5 1 CA5 CONECT HA5A 1 CA5 CONECT HNA4 1 NA4 CONECT HNAA 1 NA4 END HET BL0 23 HETSYN BL0 2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonam HETSYN 2 BL0 ide HETNAM BL0 1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfo HETNAM 2 BL0 namide FORMUL BL0 C5 H10 N4 O2 S2 RESIDUE BL1 40 CONECT OAW 1 SAX CONECT SAX 4 OAW NAS OAV CAO CONECT NAS 3 SAX H1AS H2AS CONECT OAV 1 SAX CONECT CAO 3 SAX CAM CAJ CONECT CAM 3 CAO CAL HAM CONECT CAJ 3 CAO CLAQ CAC CONECT CLAQ 1 CAJ CONECT CAC 3 CAJ CAN HAC CONECT CAN 3 CAC CAL HAN CONECT CAL 3 CAM CAN CAK CONECT CAK 3 CAL OAU NAR CONECT OAU 1 CAK CONECT NAR 3 CAK NAT HNAR CONECT NAT 3 NAR CAI CAA CONECT CAI 4 NAT CAP CAF HAI CONECT CAP 4 CAI H1AP H2AP H3AP CONECT CAA 3 NAT CAB CAD CONECT CAB 3 CAA CAF CAE CONECT CAF 4 CAI CAB H1AF H2AF CONECT CAD 3 CAA CAH HAD CONECT CAH 3 CAD CAG HAH CONECT CAG 3 CAH CAE HAG CONECT CAE 3 CAB CAG HAE CONECT H1AS 1 NAS CONECT H2AS 1 NAS CONECT HAM 1 CAM CONECT HAC 1 CAC CONECT HAN 1 CAN CONECT HNAR 1 NAR CONECT HAI 1 CAI CONECT H1AP 1 CAP CONECT H2AP 1 CAP CONECT H3AP 1 CAP CONECT H1AF 1 CAF CONECT H2AF 1 CAF CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAE 1 CAE END HET BL1 40 HETSYN BL1 Indapamide HETNAM BL1 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3- HETNAM 2 BL1 sulfamoylbenzamide FORMUL BL1 C16 H16 Cl1 N3 O3 S1 RESIDUE BL2 37 CONECT O1 1 CX CONECT CX 3 O1 O2 N CONECT O2 2 CX CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H1 H2 H3 CONECT C2 4 CT H4 H5 H6 CONECT C3 4 CT H7 H8 H9 CONECT N 3 CX CA H10 CONECT CA 4 N C CB H11 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H12 H13 CONECT CG 4 CB CD1 CD2 H14 CONECT CD1 4 CG H15 H16 H17 CONECT CD2 4 CG H18 H19 H20 CONECT OXT 2 C H21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 N CONECT H11 1 CA CONECT H12 1 CB CONECT H13 1 CB CONECT H14 1 CG CONECT H15 1 CD1 CONECT H16 1 CD1 CONECT H17 1 CD1 CONECT H18 1 CD2 CONECT H19 1 CD2 CONECT H20 1 CD2 CONECT H21 1 OXT END HET BL2 37 HETNAM BL2 N-(tert-butoxycarbonyl)-L-leucine FORMUL BL2 C11 H21 N1 O4 RESIDUE BL3 77 CONECT NA 3 C1A C4A HNA CONECT NB 3 C1B C4B HNB CONECT OB 1 C4B CONECT NC 3 C1C C4C HNC CONECT OC 1 C1C CONECT ND 2 C1D C4D CONECT C1A 3 NA C2A CHA CONECT O1A 2 CGA HO1A CONECT C1B 3 NB C2B CHB CONECT C1C 3 NC OC C2C CONECT C1D 3 ND C2D CHD CONECT O1D 1 CGD CONECT C2A 3 C1A C3A CAA CONECT O2A 1 CGA CONECT C2B 3 C1B C3B CAB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT O2D 2 CGD HO2D CONECT C3A 3 C2A C4A CMA CONECT C3B 3 C2B C4B CMB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 3 NB OB C3B CONECT C4C 3 NC C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 3 C2B CBB HAB CONECT CAC 3 C3C CBC HAC CONECT CAD 4 C3D CBD HAD HADA CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 3 CAB HBB HBBA CONECT CBC 3 CAC HBC HBCA CONECT CBD 4 CAD CGD HBD HBDA CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C4A HHB CONECT CHD 3 C1D C4C HHD CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C3B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT HNA 1 NA CONECT HNB 1 NB CONECT HNC 1 NC CONECT HO1A 1 O1A CONECT HO2D 1 O2D CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD END HET BL3 77 HETSYN BL3 BILIVERDIN XIII ALPHA HETNAM BL3 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methy HETNAM 2 BL3 l-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylid HETNAM 3 BL3 ene]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-y HETNAM 4 BL3 lidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid FORMUL BL3 C33 H34 N4 O6 RESIDUE BL4 38 CONECT O2 1 C4 CONECT C4 3 O2 C3 C5 CONECT C3 4 C4 O1 C2 C11 CONECT O1 2 C3 HO1 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 N1 H1 H1A CONECT N1 3 C1 C12 C11 CONECT C12 3 N1 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT C11 3 C3 N1 N2 CONECT N2 2 C11 C10 CONECT C10 3 N2 C5 C9 CONECT C5 3 C4 C10 C6 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 C18 CONECT C18 4 C6 H18 H18A H18B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET BL4 38 HETSYN BL4 S-3a-hydroxy-5-methyl-1-phenyl-2,3,3a,4-tetrahydro-1H-p HETSYN 2 BL4 yrrolo[2,3-b]quinolin-4-one HETNAM BL4 (3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro- HETNAM 2 BL4 4H-pyrrolo[2,3-b]quinolin-4-one FORMUL BL4 C18 H16 N2 O2 RESIDUE BL5 112 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 N16 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 H151 H152 CONECT N16 3 C10 C17 H16 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 C24 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C19 N25 H241 H242 CONECT N25 3 C24 N26 H25 CONECT N26 3 N25 C27 H26 CONECT C27 4 N26 C32 H271 H272 CONECT C32 4 C27 C31 C34 H32 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 H281 H282 H283 CONECT C34 3 C32 O33 N35 CONECT O33 1 C34 CONECT N35 3 C34 C41 H35 CONECT C41 4 N35 C40 C43 H41 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 N36 H371 H372 CONECT N36 3 C37 H361 H362 CONECT C43 3 C41 O42 N44 CONECT O42 1 C43 CONECT N44 3 C43 C45 H44 CONECT C45 3 N44 C46 C50 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C45 C49 H50 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 N25 CONECT H26 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H32 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H35 1 N35 CONECT H41 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H44 1 N44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 END HET BL5 112 HETNAM BL5 2-{N'-[2-(5-AMINO-1-PHENYLCARBAMOYL-PENTYLCARBAMOYL)-HE HETNAM 2 BL5 XYL]-HYDRAZINOMETHYL}-HEXANOIC ACID(5-AMINO-1-PHENYLCAR HETNAM 3 BL5 BAMOYL-PENTYL)-AMIDE FORMUL BL5 C38 H62 N8 O4 RESIDUE BL6 38 CONECT C5 3 C4 C6 C10 CONECT C4 3 C5 C3 O2 CONECT C3 4 C4 C2 C11 O1 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 N1 H1 H1A CONECT C6 3 C5 C7 H6 CONECT C8 3 C9 C18 C7 CONECT C10 3 C5 N2 C9 CONECT C11 3 C3 N1 N2 CONECT C12 3 C13 C17 N1 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C17 3 C12 C16 H17 CONECT O2 1 C4 CONECT O1 2 C3 HO1 CONECT N1 3 C1 C11 C12 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N2 2 C10 C11 CONECT C9 3 C8 C10 H9 CONECT C18 4 C8 H18 H18A H18B CONECT C7 3 C6 C8 H7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT HO1 1 O1 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H7 1 C7 END HET BL6 38 HETSYN BL6 S-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-p HETSYN 2 BL6 yrrolo[2,3-b]quinolin-4-one HETNAM BL6 (3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro- HETNAM 2 BL6 4H-pyrrolo[2,3-b]quinolin-4-one FORMUL BL6 C18 H16 N2 O2 RESIDUE BL7 35 CONECT O2 1 C4 CONECT C4 3 O2 C3 C5 CONECT C3 4 C4 O1 C2 C11 CONECT O1 2 C3 HO1 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 N1 H1 H1A CONECT N1 3 C1 C12 C11 CONECT C12 3 N1 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT C11 3 C3 N1 N2 CONECT N2 2 C11 C10 CONECT C10 3 N2 C5 C9 CONECT C5 3 C4 C10 C6 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET BL7 35 HETSYN BL7 (S-3a)-3a-hydroxy-1-phenyl-1,2,3,3A-tetrahydro-4H-pyrro HETSYN 2 BL7 l[2,3-B]quinolin-4-one HETNAM BL7 (3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrol HETNAM 2 BL7 o[2,3-b]quinolin-4-one FORMUL BL7 C17 H14 N2 O2 RESIDUE BLA 77 CONECT CHA 3 C1A C4D HHA CONECT NA 3 C1A C4A HA CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 NA C3A CHB CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CHB 3 C4A C1B HHB CONECT NB 3 C1B C4B HB CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B OB CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT OB 1 C4B CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 C1C C4C HC CONECT C1C 3 NC C2C OC CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 NC C3C CHD CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT OC 1 C1C CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT CHD 3 C4C C1D HHD CONECT ND 2 C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HA 1 NA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HHB 1 CHB CONECT HB 1 NB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HC 1 NC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HHD 1 CHD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET BLA 77 HETNAM BLA BILIVERDINE IX ALPHA FORMUL BLA C33 H34 N4 O6 RESIDUE BLB 183 CONECT NA 3 C1 HA2 HA1 CONECT C2 4 C1 C3 NB H2 CONECT C1 3 NA C2 O1 CONECT O1 1 C1 CONECT NC 3 C3 C6 HNC CONECT C3 4 C2 NC H3E H3X CONECT NB 3 C2 HB1 HB2 CONECT ND 3 C4 HD2 HD1 CONECT C5 4 C4 C6 H5E H5X CONECT C4 3 ND C5 O4 CONECT O4 1 C4 CONECT C8 3 C9 NE NF CONECT C9 3 C8 C10 CA CONECT C10 3 C9 NG C12 CONECT NG 2 C10 C7 CONECT C7 3 NG NE C6 CONECT NE 2 C8 C7 CONECT C6 4 NC C5 C7 H6 CONECT NF 3 C8 HF2 HF1 CONECT CA 4 C9 HAA HAB HAC CONECT C12 3 C10 O12 NH CONECT O12 1 C12 CONECT NH 3 C12 C13 HNH CONECT C13 4 NH C30 C14 H13 CONECT C30 3 C13 O30 NK CONECT O30 1 C30 CONECT C14 4 C13 C27 OH1 H14 CONECT C27 3 C14 NJ C28 CONECT OH1 2 C14 C63 CONECT NJ 2 C27 C29 CONECT C28 3 C27 NI H28 CONECT C29 3 NJ NI H29 CONECT NI 3 C28 C29 HNI CONECT NK 3 C30 C31 HNK CONECT C34 4 C36 C33 CC H34 CONECT C36 3 C34 O36 NL CONECT O36 1 C36 CONECT OH2 2 C33 HO2 CONECT C31 4 NK CB C33 H31 CONECT CB 4 C31 HBA HBB HBC CONECT C33 4 C34 OH2 C31 H33 CONECT CC 4 C34 HCB HCC HCA CONECT NL 3 C36 C37 HNL CONECT C37 4 NL C40 C38 H37 CONECT C40 3 C37 O40 NM CONECT O40 1 C40 CONECT C38 4 C37 OH3 CD H38 CONECT OH3 2 C38 HO3 CONECT CD 4 C38 HDB HDC HDA CONECT NM 3 C40 C41 HNM CONECT C42 4 C43 C41 H2E H2X CONECT C49 3 O49 C48 NP CONECT O49 1 C49 CONECT C43 3 C42 S43 NN CONECT C41 4 NM C42 H1E H1X CONECT S43 2 C43 C44 CONECT C44 3 S43 C45 H44 CONECT C45 3 C44 NN C46 CONECT NN 2 C43 C45 CONECT C47 3 C48 S46 H47 CONECT C48 3 C49 C47 NO CONECT NO 2 C48 C46 CONECT C46 3 C45 NO S46 CONECT S46 2 C47 C46 CONECT NP 3 C49 C50 HNP CONECT C50 4 NP C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 NR H531 H532 CONECT C54 3 NR NS NT CONECT NR 3 C53 C54 HNR CONECT NS 3 C54 HNS1 HNS2 CONECT NT 3 C54 HNT1 HNT2 CONECT O59 2 C59 HO59 CONECT O58 2 C58 HO58 CONECT C61 4 O61 C60 H611 H612 CONECT O61 2 C61 HO61 CONECT O56 2 C57 C64 CONECT C60 4 C61 O62 C59 H60 CONECT O62 2 C60 C63 CONECT C63 4 OH1 O62 C57 H63 CONECT C57 4 O56 C63 C58 H57 CONECT C58 4 O58 C57 C59 H58 CONECT C59 4 O59 C60 C58 H59 CONECT C69 4 C68 C64 O69 H69 CONECT C68 4 C69 C67 O68 H68 CONECT C67 4 C68 C65 O67 H67 CONECT C65 4 C67 O64 C66 H65 CONECT O64 2 C65 C64 CONECT C64 4 O56 C69 O64 H64 CONECT O68 2 C68 C70 CONECT O67 2 C67 HO67 CONECT O69 2 C69 HO69 CONECT NQ 3 C70 HNQ1 HNQ2 CONECT C70 3 O68 NQ O70 CONECT O70 1 C70 CONECT O66 2 C66 HO66 CONECT C66 4 C65 O66 H661 H662 CONECT HA2 1 NA CONECT HA1 1 NA CONECT H2 1 C2 CONECT HNC 1 NC CONECT H3E 1 C3 CONECT H3X 1 C3 CONECT HB1 1 NB CONECT HB2 1 NB CONECT HD2 1 ND CONECT HD1 1 ND CONECT H5E 1 C5 CONECT H5X 1 C5 CONECT H6 1 C6 CONECT HF2 1 NF CONECT HF1 1 NF CONECT HAA 1 CA CONECT HAB 1 CA CONECT HAC 1 CA CONECT HNH 1 NH CONECT H13 1 C13 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HNI 1 NI CONECT HNK 1 NK CONECT H34 1 C34 CONECT HO2 1 OH2 CONECT H31 1 C31 CONECT HBA 1 CB CONECT HBB 1 CB CONECT HBC 1 CB CONECT H33 1 C33 CONECT HCB 1 CC CONECT HCC 1 CC CONECT HCA 1 CC CONECT HNL 1 NL CONECT H37 1 C37 CONECT H38 1 C38 CONECT HO3 1 OH3 CONECT HDB 1 CD CONECT HDC 1 CD CONECT HDA 1 CD CONECT HNM 1 NM CONECT H2E 1 C42 CONECT H2X 1 C42 CONECT H1E 1 C41 CONECT H1X 1 C41 CONECT H44 1 C44 CONECT H47 1 C47 CONECT HNP 1 NP CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HNR 1 NR CONECT HNS1 1 NS CONECT HNS2 1 NS CONECT HNT1 1 NT CONECT HNT2 1 NT CONECT HO59 1 O59 CONECT HO58 1 O58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H60 1 C60 CONECT H63 1 C63 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H69 1 C69 CONECT H68 1 C68 CONECT H67 1 C67 CONECT H65 1 C65 CONECT H64 1 C64 CONECT HO67 1 O67 CONECT HO69 1 O69 CONECT HNQ1 1 NQ CONECT HNQ2 1 NQ CONECT HO66 1 O66 CONECT H661 1 C66 CONECT H662 1 C66 END HET BLB 183 HETNAM BLB BLEOMYCIN B2 FORMUL BLB C55 H85 N20 O21 S2 1+ RESIDUE BLD 82 CONECT C01 4 C02 C10 H101 H201 CONECT C02 4 C01 O02 C03 H02 CONECT O02 2 C02 HO02 CONECT C03 4 C02 O03 C04 H03 CONECT O03 2 C03 HO03 CONECT C04 4 C03 C05 H104 H204 CONECT C05 4 C04 C06 C10 H05 CONECT C06 3 C05 O06 O07 CONECT O06 1 C06 CONECT C07 4 O07 C08 H107 H207 CONECT O07 2 C06 C07 CONECT C08 4 C07 C09 C14 H08 CONECT C09 4 C08 C10 C11 H09 CONECT C10 4 C01 C05 C09 C19 CONECT C11 4 C09 C12 H111 H211 CONECT C12 4 C11 C13 H112 H212 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C08 C13 C15 H14 CONECT C15 4 C14 C16 H115 H215 CONECT C16 4 C15 C17 H116 H216 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H118 H218 H318 CONECT C19 4 C10 H119 H219 H319 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H121 H221 H321 CONECT C22 4 C20 O22 C23 H22 CONECT O22 2 C22 HO22 CONECT C23 4 C22 O23 C24 H23 CONECT O23 2 C23 HO23 CONECT C24 4 C23 C25 C28 H24 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H126 H226 H326 CONECT C27 4 C25 H127 H227 H327 CONECT C28 4 C24 H128 H228 H328 CONECT H101 1 C01 CONECT H201 1 C01 CONECT H02 1 C02 CONECT HO02 1 O02 CONECT H03 1 C03 CONECT HO03 1 O03 CONECT H104 1 C04 CONECT H204 1 C04 CONECT H05 1 C05 CONECT H107 1 C07 CONECT H207 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H14 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H17 1 C17 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H319 1 C19 CONECT H20 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H321 1 C21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H126 1 C26 CONECT H226 1 C26 CONECT H326 1 C26 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H327 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT H328 1 C28 END HET BLD 82 HETSYN BLD (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S) HETSYN 2 BLD -3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5,6-dihydroxy-7 HETSYN 3 BLD a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxep HETSYN 4 BLD in-3-one HETNAM BLD Brassinolide FORMUL BLD C28 H48 O6 RESIDUE BLE 23 CONECT CA 4 CB N B HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N 3 CA H HN2 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N CONECT HN2 1 N CONECT HO1 1 O1 CONECT HO2 1 O2 END HET BLE 23 HETNAM BLE LEUCINE BORONIC ACID FORMUL BLE C5 H14 B1 N1 O2 RESIDUE BLF 69 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C13 CONECT CL2 1 C40 CONECT C3 3 C2 C5 H3 CONECT C5 3 C3 N6 C10 CONECT N6 3 C5 C8 HN6 CONECT C8 3 N6 C9 C46 CONECT C9 3 C8 C10 C15 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 C13 H11 CONECT C13 3 C2 C11 H13 CONECT C15 3 C9 N16 C20 CONECT N16 3 C15 C17 C32 CONECT C17 3 N16 N19 H17 CONECT N19 2 C17 C20 CONECT C20 3 C15 N19 C21 CONECT C21 3 C20 C22 C30 CONECT C22 3 C21 C24 H22 CONECT C24 3 C22 C26 H24 CONECT C26 3 C24 C28 H26 CONECT C28 3 C26 C30 H28 CONECT C30 3 C21 C28 H30 CONECT C32 4 N16 C35 H32 H32A CONECT C35 3 C32 C36 C43 CONECT C36 3 C35 C38 H36 CONECT C38 3 C36 C40 H38 CONECT C40 3 CL2 C38 C41 CONECT C41 3 C40 C43 H41 CONECT C43 3 C35 C41 H43 CONECT C46 3 C8 O47 N48 CONECT O47 1 C46 CONECT N48 3 C46 C50 HN48 CONECT C50 4 N48 C53 H50 H50A CONECT C53 4 C50 N56 H53 H53A CONECT N56 3 C53 C57 C67 CONECT C57 4 N56 C60 H57 H57A CONECT C60 4 C57 O63 H60 H60A CONECT O63 2 C60 C64 CONECT C64 4 O63 C67 H64 H64A CONECT C67 4 N56 C64 H67 H67A CONECT H3 1 C3 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H43 1 C43 CONECT HN48 1 N48 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H67 1 C67 CONECT H67A 1 C67 CONECT HN6 1 N6 END HET BLF 69 HETNAM BLF 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-y HETNAM 2 BLF l]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide FORMUL BLF C31 H29 Cl2 N5 O2 RESIDUE BLG 65 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT O1 2 C1 CB CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT O3 2 C3 HO3 CONECT O4 2 C4 S4 CONECT S4 4 O4 O41 O42 O43 CONECT O41 1 S4 CONECT O42 1 S4 CONECT O43 2 S4 HO43 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT CA 4 CB N C9 HA CONECT CB 4 O1 CA CG HB CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG N C10 HD CONECT N 4 CA CD HN1 HN2A CONECT C9 4 CA O9 H91 H92 CONECT O9 2 C9 HO9 CONECT C10 3 CD O10 N3 CONECT O10 1 C10 CONECT N3 3 C10 C11 HN3 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 S H121 H122 CONECT S 4 C12 OS1 OS2 OS3 CONECT OS1 1 S CONECT OS2 1 S CONECT OS3 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO3 1 O3 CONECT HO43 1 O43 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD 1 CD CONECT HN1 1 N CONECT HN2A 1 N CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 CONECT HN3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HOS3 1 OS3 END HET BLG 65 HETSYN BLG BULGECIN A HETNAM BLG 4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDRO HETNAM 2 BLG XY-L-PROLINE-TAURINE FORMUL BLG C16 H30 N3 O14 S2 1+ RESIDUE BLI 66 CONECT N1 3 C1 C5 C01 CONECT C1 4 N1 C2 C06 H11 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 C4 S1 CONECT C4 4 N3 C5 H41 H42 CONECT C5 3 N1 C4 O11 CONECT O11 1 C5 CONECT C01 4 N1 C09 C03 H011 CONECT C09 3 C01 O09 N10 CONECT O09 1 C09 CONECT N10 3 C09 C1' H101 CONECT C03 4 C01 C06 H031 H032 CONECT C06 4 C1 C03 H061 H062 CONECT S1 4 N3 O2 C02 O1 CONECT O2 1 S1 CONECT C02 4 S1 C6B H021 H022 CONECT O1 1 S1 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' C4' H2'1 CONECT C3' 4 C2' C7' H3'1 H3'2 CONECT C7' 4 C3' N1' H7'1 H7'2 CONECT C4' 4 C2' C5' H4'1 H4'2 CONECT C5' 4 C4' N1' H5'1 H5'2 CONECT N1' 3 C7' C5' C6' CONECT C6' 3 N1' N2' N3' CONECT N2' 3 C6' HN21 HN22 CONECT N3' 2 C6' O3' CONECT O3' 2 N3' HO31 CONECT C6B 3 C02 C1B C5B CONECT C1B 3 C6B C2B H1A1 CONECT C2B 3 C1B C3B H2A1 CONECT C3B 3 C2B C4B H3A1 CONECT C4B 3 C3B C5B H4A1 CONECT C5B 3 C6B C4B H5A1 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H011 1 C01 CONECT H101 1 N10 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HO31 1 O3' CONECT H1A1 1 C1B CONECT H2A1 1 C2B CONECT H3A1 1 C3B CONECT H4A1 1 C4B CONECT H5A1 1 C5B END HET BLI 66 HETNAM BLI 4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]P HETNAM 2 BLI YRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)-P HETNAM 3 BLI IPERIDIN-4-YLMETHYL]-AMIDE FORMUL BLI C22 H32 N6 O5 S1 RESIDUE BLK 73 CONECT CT1 4 CT H1 H2 H3 CONECT CT 4 CT1 CT2 CT3 O2 CONECT CT2 4 CT H4 H5 H6 CONECT CT3 4 CT H7 H8 H9 CONECT O2 2 CT CZ CONECT CZ 3 O2 O1 NZ CONECT O1 1 CZ CONECT NZ 3 CZ CE H10 CONECT CE 4 NZ CD H11 H12 CONECT CD 4 CE CG H13 H14 CONECT CG 4 CD CB H15 H16 CONECT CB 4 CG CA H17 H18 CONECT CA 4 CB N C H19 CONECT N 3 CA H20 H21 CONECT C 3 CA O O3P CONECT O 1 C CONECT O3P 2 C P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H23 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H24 H25 CONECT C4' 4 C5' O4' C3' H26 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H27 CONECT O3' 2 C3' H28 CONECT C2' 4 C3' O2' C1' H29 CONECT O2' 2 C2' H30 CONECT C1' 4 O4' C2' N9 H31 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H32 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H33 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H34 H35 CONECT H1 1 CT1 CONECT H2 1 CT1 CONECT H3 1 CT1 CONECT H4 1 CT2 CONECT H5 1 CT2 CONECT H6 1 CT2 CONECT H7 1 CT3 CONECT H8 1 CT3 CONECT H9 1 CT3 CONECT H10 1 NZ CONECT H11 1 CE CONECT H12 1 CE CONECT H13 1 CD CONECT H14 1 CD CONECT H15 1 CG CONECT H16 1 CG CONECT H17 1 CB CONECT H18 1 CB CONECT H19 1 CA CONECT H20 1 N CONECT H21 1 N CONECT H23 1 O2P CONECT H24 1 C5' CONECT H25 1 C5' CONECT H26 1 C4' CONECT H27 1 C3' CONECT H28 1 O3' CONECT H29 1 C2' CONECT H30 1 O2' CONECT H31 1 C1' CONECT H32 1 C8 CONECT H33 1 C2 CONECT H34 1 N6 CONECT H35 1 N6 END HET BLK 73 HETNAM BLK [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl) HETNAM 2 BLK oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S)-2-azanyl- HETNAM 3 BLK 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate FORMUL BLK C21 H34 N7 O10 P1 RESIDUE BLL 92 CONECT C01 3 C02 C06 C23 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C26 H15 CONECT C16 4 C15 C17 O25 H16 CONECT C17 4 C16 C18 O24 H17 CONECT C18 4 C17 C19 C22 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C39 H21 CONECT C22 4 C18 C23 H221 H222 CONECT C23 4 C01 C22 H231 H232 CONECT O24 2 C17 H24 CONECT O25 2 C16 H25 CONECT C26 3 C15 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C35 H29 CONECT C30 3 C29 C31 C32 CONECT C31 3 C30 C37 C38 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 H34 CONECT C35 4 C29 O36 C38 H35 CONECT O36 2 C35 H36 CONECT C37 3 C31 C34 H37 CONECT C38 4 C31 C35 H381 H382 CONECT C39 4 N21 C40 C46 H39 CONECT C40 3 C39 C41 C42 CONECT C41 3 C40 C45 C48 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C41 C44 H45 CONECT C46 4 C39 O47 C48 H46 CONECT O47 2 C46 H47 CONECT C48 4 C41 C46 H481 H482 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 O47 CONECT H481 1 C48 CONECT H482 1 C48 END HET BLL 92 HETNAM BLL (2R,3R,4R,5R)-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY- HETNAM 2 BLL 2,3-DIHYDRO-1H-INDEN-1-YL]-2,5-BIS(2-PHENYLETHYL)HEXANE HETNAM 3 BLL DIAMIDE FORMUL BLL C40 H44 N2 O6 RESIDUE BLM 181 CONECT NA 3 C1 HA2 HA1 CONECT C2 4 C1 C3 NB H2 CONECT C1 3 NA C2 O1 CONECT O1 1 C1 CONECT NC 3 C3 C6 HNC CONECT C3 4 C2 NC H3E H3X CONECT NB 3 C2 HB1 HB2 CONECT ND 3 C4 HD2 HD1 CONECT C5 4 C4 C6 H5E H5X CONECT C4 3 ND C5 O4 CONECT O4 1 C4 CONECT C8 3 C9 NE NF CONECT C9 3 C8 C10 CA CONECT C10 3 C9 NG C12 CONECT NG 2 C10 C7 CONECT C7 3 NG NE C6 CONECT NE 2 C8 C7 CONECT C6 4 NC C5 C7 H6 CONECT NF 3 C8 HF2 HF1 CONECT CA 4 C9 HAA HAB HAC CONECT C12 3 C10 O12 NH CONECT O12 1 C12 CONECT NH 3 C12 C13 HNH CONECT C13 4 NH C30 C14 H13 CONECT C30 3 C13 O30 NK CONECT O30 1 C30 CONECT C14 4 C13 C27 OH1 H14 CONECT C27 3 C14 NJ C28 CONECT OH1 2 C14 C63 CONECT NJ 2 C27 C29 CONECT C28 3 C27 NI H28 CONECT C29 3 NJ NI H29 CONECT NI 3 C28 C29 HNI CONECT NK 3 C30 C31 HNK CONECT C34 4 C36 C33 CC H34 CONECT C36 3 C34 O36 NL CONECT O36 1 C36 CONECT OH2 2 C33 HO2 CONECT C31 4 NK CB C33 H31 CONECT CB 4 C31 HBA HBB HBC CONECT C33 4 C34 OH2 C31 H33 CONECT CC 4 C34 HCB HCC HCA CONECT NL 3 C36 C37 HNL CONECT C37 4 NL C40 C38 H37 CONECT C40 3 C37 O40 NM CONECT O40 1 C40 CONECT C38 4 C37 OH3 CD H38 CONECT OH3 2 C38 HO3 CONECT CD 4 C38 HDB HDC HDA CONECT NM 3 C40 C41 HNM CONECT C42 4 C43 C41 H2E H2X CONECT C49 3 O49 C48 NP CONECT O49 1 C49 CONECT C43 3 C42 S43 NN CONECT C41 4 NM C42 H1E H1X CONECT S43 2 C43 C44 CONECT C44 3 S43 C45 H44 CONECT C45 3 C44 NN C46 CONECT NN 2 C43 C45 CONECT C47 3 C48 S46 H47 CONECT C48 3 C49 C47 NO CONECT NO 2 C48 C46 CONECT C46 3 C45 NO S46 CONECT S46 2 C47 C46 CONECT NP 3 C49 C50 HNP CONECT C50 4 NP C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 S53 H521 H522 CONECT S53 4 C52 C55 C54 H53 CONECT C55 4 S53 H551 H552 H553 CONECT C54 4 S53 H541 H542 H543 CONECT O59 2 C59 HO59 CONECT O58 2 C58 HO58 CONECT C61 4 O61 C60 H611 H612 CONECT O61 2 C61 HO61 CONECT O56 2 C57 C64 CONECT C60 4 C61 O62 C59 H60 CONECT O62 2 C60 C63 CONECT C63 4 OH1 O62 C57 H63 CONECT C57 4 O56 C63 C58 H57 CONECT C58 4 O58 C57 C59 H58 CONECT C59 4 O59 C60 C58 H59 CONECT C69 4 C68 C64 O69 H69 CONECT C68 4 C69 C67 O68 H68 CONECT C67 4 C68 C65 O67 H67 CONECT C65 4 C67 O64 C66 H65 CONECT O64 2 C65 C64 CONECT C64 4 O56 C69 O64 H64 CONECT O68 2 C68 C70 CONECT O67 2 C67 HO67 CONECT O69 2 C69 HO69 CONECT NQ 3 C70 HNQ1 HNQ2 CONECT C70 3 O68 NQ O70 CONECT O70 1 C70 CONECT O66 2 C66 HO66 CONECT C66 4 C65 O66 H661 H662 CONECT HA2 1 NA CONECT HA1 1 NA CONECT H2 1 C2 CONECT HNC 1 NC CONECT H3E 1 C3 CONECT H3X 1 C3 CONECT HB1 1 NB CONECT HB2 1 NB CONECT HD2 1 ND CONECT HD1 1 ND CONECT H5E 1 C5 CONECT H5X 1 C5 CONECT H6 1 C6 CONECT HF2 1 NF CONECT HF1 1 NF CONECT HAA 1 CA CONECT HAB 1 CA CONECT HAC 1 CA CONECT HNH 1 NH CONECT H13 1 C13 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HNI 1 NI CONECT HNK 1 NK CONECT H34 1 C34 CONECT HO2 1 OH2 CONECT H31 1 C31 CONECT HBA 1 CB CONECT HBB 1 CB CONECT HBC 1 CB CONECT H33 1 C33 CONECT HCB 1 CC CONECT HCC 1 CC CONECT HCA 1 CC CONECT HNL 1 NL CONECT H37 1 C37 CONECT H38 1 C38 CONECT HO3 1 OH3 CONECT HDB 1 CD CONECT HDC 1 CD CONECT HDA 1 CD CONECT HNM 1 NM CONECT H2E 1 C42 CONECT H2X 1 C42 CONECT H1E 1 C41 CONECT H1X 1 C41 CONECT H44 1 C44 CONECT H47 1 C47 CONECT HNP 1 NP CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H53 1 S53 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT HO59 1 O59 CONECT HO58 1 O58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H60 1 C60 CONECT H63 1 C63 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H69 1 C69 CONECT H68 1 C68 CONECT H67 1 C67 CONECT H65 1 C65 CONECT H64 1 C64 CONECT HO67 1 O67 CONECT HO69 1 O69 CONECT HNQ1 1 NQ CONECT HNQ2 1 NQ CONECT HO66 1 O66 CONECT H661 1 C66 CONECT H662 1 C66 END HET BLM 181 HETSYN BLM N1-[3-(DIMETHYLSULFONIO)-PROPYL]BLEOMYCINAMIDE HETNAM BLM BLEOMYCIN A2 FORMUL BLM C55 H85 N17 O21 S3 RESIDUE BLN 59 CONECT C1 3 O1 N1 N CONECT C2 4 C3 N1 HC21 HC22 CONECT C3 4 C2 O2 HC31 HC32 CONECT C5 4 C6 O2 HC51 HC52 CONECT C6 4 C5 N1 HC61 HC62 CONECT O1 1 C1 CONECT O2 2 C3 C5 CONECT N1 3 C1 C2 C6 CONECT N 3 C1 CA HN CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD1 CD2 HCG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N' CONECT O 1 C CONECT CB' 4 OG CA' HB'1 HB'2 CONECT N' 3 C CA' HN' CONECT OG 2 CB' CD CONECT CD 4 OG C1' HCD1 HCD2 CONECT C1' 3 CD C2' C6' CONECT C2' 3 C1' C3' H2'C CONECT C3' 3 C2' C4' H3'C CONECT C4' 3 C3' C5' H4'C CONECT C5' 3 C4' C6' H5'C CONECT C6' 3 C1' C5' H6'C CONECT C' 2 N40 CA' CONECT N40 1 C' CONECT CA' 4 CB' N' C' HA'C CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HN' 1 N' CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT H2'C 1 C2' CONECT H3'C 1 C3' CONECT H4'C 1 C4' CONECT H5'C 1 C5' CONECT H6'C 1 C6' CONECT HA'C 1 CA' END HET BLN 59 HETNAM BLN MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO- HETNAM 2 BLN ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE FORMUL BLN C21 H30 N4 O4 RESIDUE BLO 55 CONECT O7 1 C7 CONECT C7 3 O7 C8 N6 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 N9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C14 C13 CONECT C14 3 N12 N15 N14 CONECT N15 2 C14 H15 CONECT N14 3 C14 H141 H142 CONECT C13 4 N12 H131 H132 H133 CONECT N9 3 C9 HN91 HN92 CONECT N6 3 C7 C4' HN6 CONECT C4' 4 N6 C3' C5' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' H2' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 3 C5' O3 O4 CONECT O3 2 C6' HO3 CONECT O4 1 C6' CONECT O5' 2 C5' C1' CONECT C1' 4 C2' O5' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O1 N3 CONECT O1 2 C4 HO1 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H15 1 N15 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN6 1 N6 CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT HO3 1 O3 CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 END HET BLO 55 HETSYN BLO DEAMINOHYDROXY BLASTICIDIN-S HETNAM BLO 1-(4-{[(3R)-3-AMINO-5-{[(Z)-AMINO(IMINO)METHYL](METHYL) HETNAM 2 BLO AMINO}PENTANOYL]AMINO}-2,3,4-TRIDEOXY-D-ERYTHRO-HEX-2-E HETNAM 3 BLO NOPYRANURONOSYL)-4-HYDROXYPYRIMIDIN-2(1H)-ONE FORMUL BLO C17 H25 N7 O6 RESIDUE BLP 52 CONECT O8 1 N5 CONECT N5 3 O8 O7 C16 CONECT O7 1 N5 CONECT C16 3 N5 C15 C11 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C10 CONECT C10 3 C11 O6 N4 CONECT O6 1 C10 CONECT N4 3 C10 C9 HN4 CONECT C9 4 N4 C8 H91 H92 CONECT C8 3 C9 O5 N3 CONECT O5 1 C8 CONECT N3 3 C8 N2 HN3 CONECT N2 3 N3 C7 HN2 CONECT C7 4 N2 C6 H71 H72 CONECT C6 3 C7 C17 C4 CONECT C17 3 C6 O9 C2 CONECT O9 2 C17 HO9 CONECT C2 3 C17 C1 N1 CONECT C1 4 C2 H11 H12A H13A CONECT C4 3 C6 C3 C5 CONECT C3 3 C4 N1 H3 CONECT N1 2 C2 C3 CONECT C5 4 C4 O1 H51 H52 CONECT O1 2 C5 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O4 1 P1 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN4 1 N4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN3 1 N3 CONECT HN2 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO9 1 O9 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET BLP 52 HETNAM BLP (5-HYDROXY-6-METHYL-4-((2-(2-(2-NITROBENZAMIDO)ACETYL)H HETNAM 2 BLP YDRAZINYL)METHYL)PYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHA HETNAM 3 BLP TE FORMUL BLP C17 H20 N5 O9 P1 RESIDUE BLQ 41 CONECT CAA 3 CAB CAF NAS CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE OAU CONECT CAE 3 CAD CAF CAH CONECT CAF 3 CAA CAE HAF CONECT CAG 3 CAM CAQ HAG CONECT CAH 3 CAE OAV OAW CONECT CAI 3 CAP NAT OAY CONECT CAJ 4 CAL NAT HAJ HAJA CONECT CAK 3 CAL OAX OAZ CONECT CAL 4 CAJ CAK HAL HALA CONECT CAM 3 CAG CAN NAR CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAI CAO CAQ CONECT CAQ 3 CAG CAP HAQ CONECT NAR 3 CAM NAS HNAR CONECT NAS 2 CAA NAR CONECT NAT 3 CAI CAJ HNAT CONECT OAU 1 CAD CONECT OAV 2 CAH HOAV CONECT OAW 1 CAH CONECT OAX 1 CAK CONECT OAY 1 CAI CONECT OAZ 2 CAK HOAZ CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HNAR 1 NAR CONECT HNAT 1 NAT CONECT HOAV 1 OAV CONECT HOAZ 1 OAZ END HET BLQ 41 HETSYN BLQ balsalazide HETNAM BLQ (3E)-3-({4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazono) HETNAM 2 BLQ -6-oxocyclohexa-1,4-diene-1-carboxylic acid FORMUL BLQ C17 H15 N3 O6 RESIDUE BLR 79 CONECT CHA 4 C1A C4D H1 H2 CONECT NA 3 C1A C4A H3 CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 NA C3A CHB CONECT CMA 4 C3A H4 H5 H6 CONECT CAA 4 C2A CBA H7 H8 CONECT CBA 4 CAA CGA H9 H10 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H11 CONECT O2A 1 CGA CONECT CHB 3 C4A C1B H12 CONECT NB 3 C1B C4B H13 CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B OB CONECT CMB 4 C2B H14 H15 H16 CONECT OB 1 C4B CONECT CAB 3 C3B CBB H17 CONECT CBB 3 CAB H18 H19 CONECT NC 3 C1C C4C H20 CONECT C1C 3 NC C2C OC CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 NC C3C CHD CONECT CMC 4 C2C H21 H22 H23 CONECT OC 1 C1C CONECT CAC 3 C3C CBC H24 CONECT CBC 3 CAC H25 H26 CONECT CHD 3 C4C C1D H27 CONECT ND 3 C1D C4D H28 CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D H29 H30 H31 CONECT CAD 4 C3D CBD H32 H33 CONECT CBD 4 CAD CGD H34 H35 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H36 CONECT O2D 1 CGD CONECT H1 1 CHA CONECT H2 1 CHA CONECT H3 1 NA CONECT H4 1 CMA CONECT H5 1 CMA CONECT H6 1 CMA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CBA CONECT H10 1 CBA CONECT H11 1 O1A CONECT H12 1 CHB CONECT H13 1 NB CONECT H14 1 CMB CONECT H15 1 CMB CONECT H16 1 CMB CONECT H17 1 CAB CONECT H18 1 CBB CONECT H19 1 CBB CONECT H20 1 NC CONECT H21 1 CMC CONECT H22 1 CMC CONECT H23 1 CMC CONECT H24 1 CAC CONECT H25 1 CBC CONECT H26 1 CBC CONECT H27 1 CHD CONECT H28 1 ND CONECT H29 1 CMD CONECT H30 1 CMD CONECT H31 1 CMD CONECT H32 1 CAD CONECT H33 1 CAD CONECT H34 1 CBD CONECT H35 1 CBD CONECT H36 1 O1D END HET BLR 79 HETSYN BLR Bilirubin IX alpha HETNAM BLR 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2- HETNAM 2 BLR ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidan HETNAM 3 BLR ylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxoprop HETNAM 4 BLR yl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol- HETNAM 5 BLR 3-yl]propanoic acid FORMUL BLR C33 H36 N4 O6 RESIDUE BLS 56 CONECT O4 2 C6' HO4 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 4 C3' C5' N6 H4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT O3 1 C6' CONECT C6' 3 O4 C5' O3 CONECT N6 3 C4' C7 HN6 CONECT C7 3 N6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N9 C10 H9 CONECT N9 3 C9 HN91 HN92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C14 CONECT C13 4 N12 H131 H132 H133 CONECT C14 3 N12 N14 N15 CONECT N14 2 C14 HN14 CONECT N15 3 C14 H151 H152 CONECT HO4 1 O4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HN6 1 N6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN14 1 N14 CONECT H151 1 N15 CONECT H152 1 N15 END HET BLS 56 HETNAM BLS BLASTICIDIN S FORMUL BLS C17 H26 N8 O5 RESIDUE BLT 38 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 SE4 H31 H32 CONECT SE4 3 C3 C5 C7 CONECT C5 4 C1 SE4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 SE4 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT O9 2 C9 S9 CONECT S9 4 O9 O11 O12 O13 CONECT O11 1 S9 CONECT O12 1 S9 CONECT O13 1 S9 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 END HET BLT 38 HETSYN BLT DIASTEREOMER OF SELENO-SALACINOL HETNAM BLT 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL HETNAM 2 BLT ]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT FORMUL BLT C9 H18 O9 S1 Se1 2- RESIDUE BLV 77 CONECT NA 3 C1A C4A HA CONECT C1A 3 NA C2A OA CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 NA C3A CHB CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT OA 1 C1A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CHB 3 C4A C1B HHB CONECT NB 3 C1B C4B HB CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B CHC CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT CHC 3 C4B C1C HHC CONECT NC 3 C1C C4C HC CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 NC C3C CHD CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT CHD 3 C4C C1D HHD CONECT ND 2 C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D OD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT OD 1 C4D CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HA 1 NA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HHB 1 CHB CONECT HB 1 NB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HHC 1 CHC CONECT HC 1 NC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HHD 1 CHD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET BLV 77 HETNAM BLV BILIVERDIN IX GAMMA CHROMOPHORE FORMUL BLV C33 H34 N4 O6 RESIDUE BLY 26 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT B 3 CA O OXT CONECT O 2 B HO CONECT OXT 2 B HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HO 1 O CONECT HXT 1 OXT END HET BLY 26 HETNAM BLY LYSINE BORONIC ACID FORMUL BLY C5 H16 B1 N2 O2 1+ RESIDUE BLZ 51 CONECT C1 4 O2 H11 H12 H13A CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C29 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C27 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H7 CONECT N8 3 C7 C9 C27 CONECT C9 3 N8 C10 S23 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C22 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 CL2 CONECT CL2 1 C20 CONECT C22 3 C11 S23 C24 CONECT S23 2 C9 C22 CONECT C24 3 C22 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 H261 H262 CONECT C27 3 C5 N8 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C3 C28 O30 CONECT O30 2 C29 C31 CONECT C31 4 O30 H311 H312 H313 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H28 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET BLZ 51 HETNAM BLZ 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CH HETNAM 2 BLZ LOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE FORMUL BLZ C22 H20 Cl1 N3 O4 S1 RESIDUE BM1 35 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT C5 4 S1 N4 C12 C13 CONECT N4 3 C3 C5 C6 CONECT C6 3 N4 OE C7 CONECT OE 1 C6 CONECT C7 3 C6 C12 C8 CONECT C12 3 C5 C7 C11 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C12 C10 H111 CONECT C13 3 C5 C14 C18 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 CA C16 CONECT CA 4 C15 HA1 HA2 HA3 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C13 C17 H181 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H141 1 C14 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 END HET BM1 35 HETSYN BM1 BM+21.1326 HETNAM BM1 (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]IS HETNAM 2 BM1 OINDOL-5(9BH)-ONE FORMUL BM1 C17 H15 N1 O1 S1 RESIDUE BM2 67 CONECT C27 3 O28 C29 N26 CONECT O28 1 C27 CONECT C29 4 C27 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 HN2 CONECT C33 3 N32 N35 N34 CONECT N35 2 C33 HN5 CONECT N34 3 C33 HN41 HN42 CONECT N26 3 C27 C25 HN6 CONECT C25 4 N26 C24 H251 H252 CONECT C24 4 C25 N20 C23 H24 CONECT N20 3 C24 C21 C18 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C24 C22 H231 H232 CONECT N14 3 C15 S11 HN4 CONECT C15 4 N14 C18 C16 H15 CONECT C18 3 N20 C15 O19 CONECT O19 1 C18 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 HO7 CONECT S11 4 N14 O13 O12 C1 CONECT O13 1 S11 CONECT O12 1 S11 CONECT C2 3 C1 C9 H2 CONECT C1 3 S11 C2 C8 CONECT C8 3 C1 C7 H8 CONECT C7 3 C8 C10 H7 CONECT C6 3 C5 C10 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C9 H3 CONECT C9 3 C2 C3 C10 CONECT C10 3 C7 C6 C9 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN2 1 N32 CONECT HN5 1 N35 CONECT HN41 1 N34 CONECT HN42 1 N34 CONECT HN6 1 N26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN4 1 N14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO7 1 O17 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET BM2 67 HETSYN BM2 BMS-186282 HETNAM BM2 S-(R*,R*)]-4-[AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY HETNAM 2 BM2 -2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRRO HETNAM 3 BM2 LIDINYL] METHYL]BUTANAMIDE FORMUL BM2 C23 H32 N6 O5 S1 RESIDUE BM3 30 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HA CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HB CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HC CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HD CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT HA 1 O1 CONECT H2 1 C2 CONECT HB 1 N2 CONECT H3 1 C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HC 1 O3 CONECT H4 1 C4 CONECT HD 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET BM3 30 HETNAM BM3 2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-MANNOPYRANOSE FORMUL BM3 C8 H15 N1 O6 RESIDUE BM4 99 CONECT OAU 2 CAS HOAU CONECT CAS 3 OAU CAQ CAT CONECT CAQ 3 CAS CAO HAQ CONECT CAT 3 CAS CAR HAT CONECT CAR 3 CAT CAP HAR CONECT CAP 3 CAR CAO HAP CONECT CAO 3 CAQ CAP CAC CONECT CAC 4 CAO CAM CAB CAD CONECT CAM 4 CAC CAN HAM HAMA CONECT CAN 4 CAM HAN HANA HANB CONECT CAB 4 CAC NAA HAB HABA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF NAA HAG HAGA CONECT NAA 3 CAB CAG CAH CONECT CAH 4 NAA CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAV HAL HALA CONECT CAV 4 CAL CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX NAZ HAY HAYA CONECT NAZ 3 CAY C24 C26 CONECT HOAU 1 OAU CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT C24 4 NAZ C37 H39 H40 CONECT C25 4 C28 C37 H41 H42 CONECT C26 4 NAZ C27 H43 H44 CONECT C27 4 C26 C28 C30 C35 CONECT C28 4 C25 C27 H45 H46 CONECT C29 3 C30 C34 H47 CONECT C30 3 C27 C29 C31 CONECT C31 3 C30 C32 H48 CONECT C32 3 C31 C33 O2 CONECT C33 3 C32 C34 H49 CONECT C34 3 C29 C33 H50 CONECT C35 4 C27 C36 H51 H52 CONECT O2 2 C32 H53 CONECT C36 4 C35 H54 H55 H56 CONECT C37 4 C24 C25 H57 H58 CONECT H39 1 C24 CONECT H40 1 C24 CONECT H41 1 C25 CONECT H42 1 C25 CONECT H43 1 C26 CONECT H44 1 C26 CONECT H45 1 C28 CONECT H46 1 C28 CONECT H47 1 C29 CONECT H48 1 C31 CONECT H49 1 C33 CONECT H50 1 C34 CONECT H51 1 C35 CONECT H52 1 C35 CONECT H53 1 O2 CONECT H54 1 C36 CONECT H55 1 C36 CONECT H56 1 C36 CONECT H57 1 C37 CONECT H58 1 C37 END HET BM4 99 HETNAM BM4 3-[(3R)-3-ethyl-1-{9-[(3S)-3-ethyl-3-(3-hydroxyphenyl)a HETNAM 2 BM4 zepan-1-yl]nonyl}azepan-3-yl]phenol FORMUL BM4 C37 H58 N2 O2 RESIDUE BM5 38 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 N4 CA H3 CONECT C5 4 S1 N4 C12 C13 CONECT N4 3 C3 C5 C6 CONECT C6 3 N4 OE C7 CONECT OE 1 C6 CONECT C7 3 C6 C12 C8 CONECT C12 3 C5 C7 C11 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C12 C10 H111 CONECT C13 3 C5 C14 C18 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C13 C17 H181 CONECT CA 3 C3 OB OC CONECT OB 1 CA CONECT OC 2 CA CD CONECT CD 4 OC HD1 HD2 HD3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD END HET BM5 38 HETSYN BM5 BM +50.0934 HETNAM BM5 (R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A] HETNAM 2 BM5 ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER FORMUL BM5 C18 H15 N1 O3 S1 RESIDUE BM6 55 CONECT O1 1 C1 CONECT O2 1 C1 CONECT O3 2 C8 C19 CONECT O4 2 C8 C20 CONECT C1 3 O1 O2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 O3 O4 C5 C9 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 C15 CONECT C14 3 C9 C13 H14 CONECT C15 4 C13 C16 C21 C22 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C12 C17 C23 C24 CONECT C19 4 O3 C20 H191 H192 CONECT C20 4 O4 C19 H201 H202 CONECT C21 4 C15 H211 H212 H213 CONECT C22 4 C15 H221 H222 H223 CONECT C23 4 C18 H231 H232 H233 CONECT C24 4 C18 H241 H242 H243 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET BM6 55 HETSYN BM6 BMS649 HETNAM BM6 4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN HETNAM 2 BM6 -2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID FORMUL BM6 C24 H27 O4 1- RESIDUE BM9 71 CONECT C27 3 O28 C29 N26 CONECT O28 1 C27 CONECT C29 4 C27 C30 C34 H29 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C32 C35 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 3 N31 N37 N36 CONECT N37 2 C35 HN7 CONECT N36 3 C35 HN61 HN62 CONECT N26 3 C27 C25 HN6 CONECT C25 4 N26 C24 H251 H252 CONECT C24 4 C25 N20 C23 H24 CONECT N20 3 C24 C21 C18 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C24 C22 H231 H232 CONECT N14 3 C15 S11 HN4 CONECT C15 4 N14 C18 C16 H15 CONECT C18 3 N20 C15 O19 CONECT O19 1 C18 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 HO7 CONECT S11 4 N14 O13 O12 C1 CONECT O13 1 S11 CONECT O12 1 S11 CONECT C2 3 C1 C9 H2 CONECT C1 3 S11 C2 C8 CONECT C8 3 C1 C7 H8 CONECT C7 3 C8 C10 H7 CONECT C6 3 C5 C10 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C9 H3 CONECT C9 3 C2 C3 C10 CONECT C10 3 C7 C6 C9 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT HN7 1 N37 CONECT HN61 1 N36 CONECT HN62 1 N36 CONECT HN6 1 N26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN4 1 N14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO7 1 O17 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET BM9 71 HETSYN BM9 BMS-189090 HETNAM BM9 [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALE HETNAM 2 BM9 NYLSULFONYL)-L-SERYL]-3-PYRROLIDINYL]METHYL]-3-PIPERIDE HETNAM 3 BM9 NECARBOXAMIDE FORMUL BM9 C25 H34 N6 O5 S1 RESIDUE BMA 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET BMA 24 HETNAM BMA BETA-D-MANNOSE FORMUL BMA C6 H12 O6 RESIDUE BMB 92 CONECT C 3 O CA NBE CONECT N 3 CA CAB HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAA HB HBA CONECT CAA 4 CB HAA HAAA HAAB CONECT CAB 4 N HAB HABA HABB CONECT OAD 1 CBH CONECT OAE 1 CBI CONECT CAF 3 CAI CAJ HAF CONECT CAG 3 CAK CAL HAG CONECT CAH 3 CAM CAN HAH CONECT CAI 3 CAF CAO HAI CONECT CAJ 3 CAF CAP HAJ CONECT CAK 3 CAG CAQ HAK CONECT CAL 3 CAG CAR HAL CONECT CAM 3 CAH CAS HAM CONECT CAN 3 CAH CAT HAN CONECT CAO 3 CAI CBJ HAO CONECT CAP 3 CAJ CBJ HAP CONECT CAQ 3 CAK CBK HAQ CONECT CAR 3 CAL CBK HAR CONECT CAS 3 CAM CBL HAS CONECT CAT 3 CAN CBL HAT CONECT CAV 4 CAW NBD HAV HAVA CONECT CAW 4 CAV CBM HAW HAWA CONECT CAX 4 CAY CBM HAX HAXA CONECT CAY 4 CAX CBO HAY HAYA CONECT CAZ 4 CBA CBO HAZ HAZA CONECT CBA 4 CAZ CBP HBAA HBAB CONECT CBB 4 NBD CBJ HBB HBBA CONECT NBD 3 CAV CBB HNBD CONECT NBE 3 C CBQ HNBE CONECT NBF 3 CBH CBR HNBF CONECT CBH 3 OAD NBF CBP CONECT CBI 3 OAE CBQ NBS CONECT CBJ 3 CAO CAP CBB CONECT CBK 3 CAQ CAR CBR CONECT CBL 3 CAS CAT CBR CONECT CBM 4 CAW CAX CBQ HBM CONECT CBO 4 CAY CAZ NBS HBO CONECT CBP 4 CBA CBH NBS HBP CONECT CBQ 4 NBE CBI CBM HBQ CONECT CBR 4 NBF CBK CBL HBR CONECT NBS 3 CBI CBO CBP CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HNBD 1 NBD CONECT HNBE 1 NBE CONECT HNBF 1 NBF CONECT HBM 1 CBM CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR END HET BMB 92 HETNAM BMB (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmeth HETNAM 2 BMB yl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahy HETNAM 3 BMB dro-1H-pyrrolo[1,2-a]azepine-3-carboxamide FORMUL BMB C37 H47 N5 O3 RESIDUE BMC 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 4 O7 O9 H8 H8A CONECT O9 2 C5 C8 CONECT C10 3 C2 C11 N14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 C15 CONECT N13 3 C12 N14 C18 CONECT N14 2 C10 N13 CONECT C15 3 C12 O16 O17 CONECT O16 2 C15 H16 CONECT O17 1 C15 CONECT C18 4 N13 H18 H18A H18B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H16 1 O16 END HET BMC 28 HETNAM BMC 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-5-carboxy HETNAM 2 BMC lic acid FORMUL BMC C12 H10 N2 O4 RESIDUE BMD 15 CONECT C3 4 C2 H33 H32 H31 CONECT C2 4 C3 C1 H22 H21 CONECT C1 4 C2 CA H12 H11 CONECT CA 3 C1 OA NA CONECT OA 1 CA CONECT NA 3 CA HN1 HN2 CONECT H33 1 C3 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H12 1 C1 CONECT H11 1 C1 CONECT HN1 1 NA CONECT HN2 1 NA END HET BMD 15 HETNAM BMD BUTYRAMIDE FORMUL BMD C4 H9 N1 O1 RESIDUE BME 10 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 S2 H21 H22 CONECT O1 2 C1 HO1 CONECT S2 2 C2 HS2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 CONECT HS2 1 S2 END HET BME 10 HETNAM BME BETA-MERCAPTOETHANOL FORMUL BME C2 H6 O1 S1 RESIDUE BMG 44 CONECT C1 4 C5 C10 C2 H1 CONECT C3 3 C11 N4 C2 CONECT C5 4 C1 C6 N4 H5 CONECT C6 4 C5 C7 C8 H6 CONECT C7 3 C6 O14 H7 CONECT C8 4 C6 C9 O15 H8 CONECT C11 3 C3 O13 O12 CONECT C17 4 C18 S16 C24 H17 CONECT C18 4 C17 N19 H18 H18A CONECT C20 3 N19 N21 H20 CONECT C22 3 N23 N21 H22 CONECT C9 4 C8 H9 H9A H9B CONECT O14 1 C7 CONECT O15 2 C8 HO15 CONECT C10 4 C1 H10 H10A H10B CONECT N4 3 C3 C5 HN4 CONECT O13 1 C11 CONECT O12 1 C11 CONECT C2 3 C1 C3 S16 CONECT S16 2 C17 C2 CONECT C24 4 C17 N23 H24 H24A CONECT N23 3 C22 C24 N19 CONECT N19 3 C18 C20 N23 CONECT N21 2 C20 C22 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HO15 1 O15 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN4 1 N4 CONECT H24 1 C24 CONECT H24A 1 C24 END HET BMG 44 HETSYN BMG (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol HETSYN 2 BMG -4-ium-6-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)- HETSYN 3 BMG 4- methyl-4,5-dihydro-1H-pyrrole-2-carboxylate HETNAM BMG (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol HETNAM 2 BMG -4-ium-6-ylsulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropy HETNAM 3 BMG l]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylate FORMUL BMG C15 H20 N4 O4 S1 RESIDUE BMH 47 CONECT O71 2 C7 H71 CONECT C7 3 O71 O72 C6 CONECT O72 1 C7 CONECT C6 4 C7 C61 C5 H6 CONECT C61 4 C6 O62 C62 H61 CONECT O62 2 C61 H62 CONECT C62 4 C61 H621 H622 H623 CONECT C5 4 C6 N4 C1 H5 CONECT N4 3 C5 C3 HN4 CONECT C3 3 N4 C31 C2 CONECT C31 4 C3 O31 O32 H31 CONECT O31 1 C31 CONECT O32 2 C31 H32 CONECT C1 4 C5 C11 C2 H1 CONECT C11 4 C1 H111 H112 H113 CONECT C2 3 C3 C1 S21 CONECT S21 2 C2 C22 CONECT C22 4 S21 C23 C27 H22 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 N28 CONECT C25 3 N24 N26 H25 CONECT N28 3 N24 C27 C29 CONECT C27 4 C22 N28 H271 H272 CONECT C29 3 N28 N26 H29 CONECT N26 2 C25 C29 CONECT H71 1 O71 CONECT H6 1 C6 CONECT H61 1 C61 CONECT H62 1 O62 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H31 1 C31 CONECT H32 1 O32 CONECT H1 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 END HET BMH 47 HETSYN BMH BIAPENEM (HYDLYZED) HETNAM BMH 5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM, 6-((2-CARBOXY-6 HETNAM 2 BMH -(1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEP HETNAM 3 BMH T-2-EN-3-YL)THIO)-6,7-DIHYDRO-, HYDROXIDE, INNER SALT, HETNAM 4 BMH (4R-(4ALPHA,5BETA,6BETA(R*)))- FORMUL BMH C15 H22 N4 O5 S1 RESIDUE BMI 49 CONECT C 3 O N1 C10 CONECT O 1 C CONECT N 3 C1 C4 HN CONECT N1 3 C C3 HN1 CONECT C1 3 N C2 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 N1 C2 H3 CONECT C4 4 N C8 H41 H42 CONECT C5 3 C6 C7 H5 CONECT C6 3 C5 C8 H6 CONECT C7 3 C5 C9 H7 CONECT C8 3 C4 C6 N2 CONECT N2 2 C8 C9 CONECT C9 3 C7 N2 H9 CONECT C10 3 C C1 C17 CONECT C11 3 N3 C15 H11 CONECT C12 3 C13 N3 C20 CONECT C13 3 C12 C16 H13 CONECT N3 3 C11 C12 C14 CONECT C14 3 N3 N4 H14 CONECT N4 2 C14 C15 CONECT C15 3 C11 N4 H15 CONECT C16 3 C13 N6 C18 CONECT N5 3 C17 C18 HN5 CONECT C17 3 C10 N5 N6 CONECT N6 2 C16 C17 CONECT C18 3 C16 N5 C19 CONECT C19 3 C18 C20 C21 CONECT C20 3 C12 C19 H20 CONECT C21 4 C19 H211 H212 H213 CONECT HN 1 N CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN5 1 N5 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET BMI 49 HETNAM BMI 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]- HETNAM 2 BMI 4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE FORMUL BMI C22 H19 N7 O1 RESIDUE BML 13 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT BR4 1 C4 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET BML 13 HETNAM BML 4-BROMOPHENOL FORMUL BML C6 H5 Br1 O1 RESIDUE BMM 5 CONECT C1 4 BR H11 H12 H13 CONECT BR 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET BMM 5 HETNAM BMM BROMOMETHANE FORMUL BMM C1 H3 Br1 RESIDUE BMN 43 CONECT C1 3 C2 C6 C1' CONECT P 4 O5' OP1 OP3 OP2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 C20 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O37 CONECT C1' 4 C1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 3 C4 C21 H20 CONECT O3' 2 C3' HO3' CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C3 C22 H23 CONECT C3' 4 C2' O3' C4' H3' CONECT O37 2 C6 C38 CONECT C38 4 O37 H38 H38A H38B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT HO3' 1 O3' CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H3' 1 C3' CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 END HET BMN 43 HETNAM BMN (1R)-1,4-anhydro-2-deoxy-1-(3-methoxynaphthalen-2-yl)-5 HETNAM 2 BMN -O-phosphono-D-erythro-pentitol FORMUL BMN C16 H19 O7 P1 RESIDUE BMO 68 CONECT N17 3 C19 C1 H171 CONECT C19 4 N17 C36 H191 H192 CONECT C36 4 C19 C22 H361 H362 CONECT C22 4 C36 N20 H221 H222 CONECT N20 3 C22 C21 HN20 CONECT C21 3 N20 C27 C30 CONECT C27 3 C21 C26 C28 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C28 H23 CONECT C28 3 C27 C23 N29 CONECT N29 2 C28 C31 CONECT C31 3 N29 C30 C33 CONECT C30 3 C21 C31 C34 CONECT C34 3 C30 C35 H34 CONECT C35 3 C34 C32 H35 CONECT C32 3 C35 C33 H32 CONECT C33 3 C31 C32 H33 CONECT C1 4 N17 C2 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32A CONECT N1 3 C3 C4 HN1 CONECT C4 3 N1 C5 C16 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 N2 CONECT N2 2 C10 C11 CONECT C11 3 N2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C4 C11 C15 CONECT H171 1 N17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HN20 1 N20 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET BMO 68 HETSYN BMO 1,3-PROPANEDIAMINE, N-9-ACRIDINYL-N -[3-(9-ACRIDINYLAMI HETSYN 2 BMO NO)PROPYL] HETNAM BMO N-ACRIDIN-9-YL-N'-[3-(ACRIDIN-9-YLAMINO)PROPYL]PROPANE- HETNAM 2 BMO 1,3-DIAMINE FORMUL BMO C32 H31 N5 RESIDUE BMP 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H51 CONECT C6 3 N1 C5 O1 CONECT O1 2 C6 HO1 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5 CONECT HO1 1 O1 END HET BMP 35 HETNAM BMP 6-HYDROXYURIDINE-5'-PHOSPHATE FORMUL BMP C9 H13 N2 O10 P1 RESIDUE BMQ 35 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 N1 C5 O1 CONECT O1 1 C6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 END HET BMQ 35 HETNAM BMQ 1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID FORMUL BMQ C9 H13 N2 O10 P1 RESIDUE BMR 53 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 C20 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O37 CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PC 4 O1C O2C O3B O3C CONECT C1' 4 C1 C2' O4' H1' CONECT O1A 2 PA H1A CONECT O1B 1 PB CONECT O1C 1 PC CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 3 C4 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C3 C22 H23 CONECT O2A 1 PA CONECT O2B 2 PB H2B CONECT O2C 2 PC H2C CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O37 2 C6 C38 CONECT C38 4 O37 H38 H38A H38B CONECT O3A 2 PA PB CONECT O3B 2 PB PC CONECT O3C 2 PC H3C CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H38 1 C38 CONECT H4' 1 C4' CONECT H5'A 1 C5' CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H1A 1 O1A CONECT H2B 1 O2B CONECT H2C 1 O2C CONECT H3C 1 O3C END HET BMR 53 HETSYN BMR dNaM-Triphosphate HETNAM BMR ((2R,3S,5R)-3-hydroxy-5-(3-methoxynaphthalen-2-yl)methy HETNAM 2 BMR l-tetrahydrogen-triphosphate FORMUL BMR C16 H21 O13 P3 RESIDUE BMS 60 CONECT C5 3 C6 C4 N1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HXT CONECT O2 1 C1 CONECT N1 3 C5 C8 H CONECT C8 3 N1 C9 O3 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O3 1 C8 CONECT C15 4 C11 C16 C21 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C12 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C15 C22 C25 CONECT C22 3 C21 N2 H22 CONECT N2 2 C22 C23 CONECT C23 3 N2 C24 C26 CONECT C24 3 C23 C25 C29 CONECT C25 3 C21 C24 H25 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HXT 1 O1 CONECT H 1 N1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET BMS 60 HETNAM BMS 4-[(4,4-DIMETHYL-1,2,3,4-TETRAHYDRO-[1,2']BINAPTHALENYL HETNAM 2 BMS -7-CARBONYL)-AMINO]-BENZOIC ACID FORMUL BMS C29 H26 N2 O3 RESIDUE BMT 33 CONECT N 3 CN CA H CONECT CN 4 N HN1 HN2 HN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 CE HD22 HD23 CONECT CE 3 CD2 CZ HE CONECT CZ 3 CE CH HZ CONECT CH 4 CZ HH1 HH2 HH3 CONECT H 1 N CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG2 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE 1 CE CONECT HZ 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET BMT 33 HETNAM BMT 4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHYL-THREONINE FORMUL BMT C10 H19 N1 O3 RESIDUE BMU 40 CONECT C1 3 O1 N2 N9 CONECT O1 1 C1 CONECT N2 3 C1 C3 H2 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL6 C7 CONECT CL6 1 C6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N9 3 C1 C10 H9 CONECT C10 3 N9 C14 N11 CONECT C14 3 C10 C13 H14 CONECT C13 3 C14 N12 C16 CONECT N12 2 C13 N11 CONECT N11 3 C10 N12 C15 CONECT C15 4 N11 H151 H152 H153 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C16 4 C13 C17 C18 C19 CONECT H2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET BMU 40 HETNAM BMU 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-P HETNAM 2 BMU HENYL)-UREA FORMUL BMU C15 H19 Cl1 N4 O1 RESIDUE BMV 57 CONECT CAJ 3 CAF CAZ HAJ CONECT CAF 3 CAJ CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAK HAG CONECT CAK 3 CAG CAZ HAK CONECT CAZ 3 CAJ CAK CAR CONECT CAR 4 CAZ CBE HAR1 HAR2 CONECT CBE 4 CAR CAU NBG HBE CONECT CAU 4 CBE NBF HAU1 HAU2 CONECT NBF 3 CAU CAS CBD CONECT CAS 4 NBF CBA HAS1 HAS2 CONECT CBA 3 CAS CAP NAW CONECT CAP 3 CBA NAV HAP CONECT NAV 3 CAP CAO HAV CONECT CAO 3 NAV NAW HAO CONECT NAW 2 CBA CAO CONECT CBD 3 NBF CAN CBB CONECT CAN 3 CBD CAM HAN CONECT CAM 3 CAN CAY HAM CONECT CAY 3 CAM CAD CAQ CONECT CAD 2 CAY NAA CONECT NAA 1 CAD CONECT CAQ 3 CAY CBB HAQ CONECT CBB 3 CBD CAQ CAT CONECT CAT 4 CBB NBG HAT1 HAT2 CONECT NBG 3 CBE CAT SBH CONECT SBH 4 NBG OAB OAC CBC CONECT OAB 1 SBH CONECT OAC 1 SBH CONECT CBC 3 SBH CAL SAX CONECT CAL 3 CBC CAH HAL CONECT CAH 3 CAL CAI HAH CONECT CAI 3 CAH SAX HAI CONECT SAX 2 CBC CAI CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBE 1 CBE CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAP 1 CAP CONECT HAV 1 NAV CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAI 1 CAI END HET BMV 57 HETSYN BMV BMS-214662 HETNAM BMV 3-BENZYL-1-(1H-IMIDAZOL-4-YLMETHYL)-4-(THIEN-2-YLSULFON HETNAM 2 BMV YL)-2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPINE-7-CARBONIT HETNAM 3 BMV RILE FORMUL BMV C25 H23 N5 O2 S2 RESIDUE BMW 53 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 N3 C7 CONECT N3 2 C2 C5 CONECT C5 3 N3 N6 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 C2 N6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 N11 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 C25 CONECT C15 3 N11 C14 N16 CONECT N16 2 C15 C17 CONECT C17 3 N16 N18 N24 CONECT N18 3 C17 C19 C23 CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 C19 O21 H20 H20A CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H22 H22A CONECT C23 4 N18 C22 H23 H23A CONECT N24 2 C17 C25 CONECT C25 3 C14 N24 C26 CONECT C26 3 C25 C27 C28 CONECT C27 3 C26 C31 H27 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C27 C30 O32 CONECT O32 2 C31 HO32 CONECT H1 1 C1 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT HO32 1 O32 END HET BMW 53 HETNAM BMW 3-[7-(1H-benzimidazol-5-yl)-2-(morpholin-4-yl)-6,7-dihy HETNAM 2 BMW dro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenol FORMUL BMW C23 H22 N6 O2 RESIDUE BMX 35 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81C H82C H83C CONECT N2 3 C2 C7 HB CONECT O1 2 C1 HA CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT O7 1 C7 CONECT P 4 O6 O19 O17 O18 CONECT O19 2 P H19 CONECT O17 1 P CONECT O18 2 P H18 CONECT H1 1 C1 CONECT HA 1 O1 CONECT H2 1 C2 CONECT HB 1 N2 CONECT H3 1 C3 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT HC 1 O3 CONECT H4 1 C4 CONECT HD 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H18 1 O18 CONECT H19 1 O19 END HET BMX 35 HETNAM BMX 2-(ACETYLAMINO)-2-DEOXY-6-O-PHOSPHONO-ALPHA-D-MANNOPYRA HETNAM 2 BMX NOSE FORMUL BMX C8 H16 N1 O9 P1 RESIDUE BMZ 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET BMZ 32 HETNAM BMZ 2-(2-HYDROXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE FORMUL BMZ C14 H13 N4 O1 1+ RESIDUE BN1 28 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 N1 C3 H2 CONECT N1 3 C2 H3 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 O3 C7 CONECT O3 2 C5 N2 CONECT N2 2 O3 C6 CONECT C6 3 C4 N2 O4 CONECT O4 2 C6 H7 CONECT C7 3 C5 N3 N6 CONECT N3 2 C7 N4 CONECT N4 3 N3 N5 C8 CONECT N5 2 N4 N6 CONECT N6 2 C7 N5 CONECT C8 4 N4 H8 H9 H10 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 O4 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C8 END HET BN1 28 HETSYN BN1 2-ME-TET-AMPA HETNAM BN1 (S)-2-AMINO-3-[3-HYDROXY-5-(2-METHYL-2H-TETRAZOL-5-YL)I HETNAM 2 BN1 SOXAZOL-4-YL]PROPIONIC ACID FORMUL BN1 C8 H10 N6 O4 RESIDUE BN2 52 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C7 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT N1 3 C7 C8 HN1 CONECT C7 3 C6 N1 O1 CONECT O1 1 C7 CONECT N2 3 C9 C8 HN2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 CL2 C12 CONECT CL2 1 C11 CONECT C12 3 C11 O3 C13 CONECT O3 2 C12 C15 CONECT C15 4 O3 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 O5 O4 CONECT O5 2 C21 HO5 CONECT O4 1 C21 CONECT C13 3 C12 CL3 C14 CONECT CL3 1 C13 CONECT C14 3 C9 C13 H14 CONECT C8 3 N1 N2 O2 CONECT O2 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO5 1 O5 CONECT H14 1 C14 END HET BN2 52 HETSYN BN2 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY HETSYN 2 BN2 }-HEPTANOIC ACID HETNAM BN2 7-[2,6-DICHLORO-4-({[(2-CHLOROBENZOYL)AMINO]CARBONYL}AM HETNAM 2 BN2 INO)PHENOXY]HEPTANOIC ACID FORMUL BN2 C21 H21 Cl3 N2 O5 RESIDUE BN3 43 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C7 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 CL2 CONECT N1 3 C7 C8 HN1 CONECT C7 3 C6 N1 O1 CONECT O1 1 C7 CONECT N2 3 C9 C8 HN2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O3 C13 CONECT O3 2 C12 C15 CONECT C15 4 O3 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 CL3 CONECT C8 3 N1 N2 O2 CONECT O2 1 C8 CONECT CL2 1 C3 CONECT CL3 1 C14 CONECT C18 3 C17 O4 O5 CONECT O4 2 C18 HO4 CONECT O5 1 C18 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H13 1 C13 CONECT HO4 1 O4 END HET BN3 43 HETSYN BN3 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY HETSYN 2 BN3 }-BUTYRIC ACID HETNAM BN3 4-[3-CHLORO-4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AM HETNAM 2 BN3 INO)PHENOXY]BUTANOIC ACID FORMUL BN3 C18 H15 Cl3 N2 O5 RESIDUE BN4 49 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C7 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 CL2 CONECT N1 3 C7 C8 HN1 CONECT C7 3 C6 N1 O1 CONECT O1 1 C7 CONECT N2 3 C9 C8 HN2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O3 C13 CONECT O3 2 C12 C15 CONECT C15 4 O3 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C13 3 C12 C14 C20 CONECT C14 3 C9 C13 C19 CONECT C8 3 N1 N2 O2 CONECT O2 1 C8 CONECT CL2 1 C3 CONECT C19 4 C14 H191 H192 H193 CONECT C18 3 C17 O4 O5 CONECT O4 2 C18 HO4 CONECT O5 1 C18 CONECT C20 4 C13 H201 H202 H203 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HO4 1 O4 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BN4 49 HETSYN BN4 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHE HETSYN 2 BN4 NOXY}-BUTYRIC ACID HETNAM BN4 4-[4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2,3- HETNAM 2 BN4 DIMETHYLPHENOXY]BUTANOIC ACID FORMUL BN4 C20 H20 Cl2 N2 O5 RESIDUE BN5 49 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C7 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 CL2 CONECT N1 3 C7 C8 HN1 CONECT C7 3 C6 N1 O1 CONECT O1 1 C7 CONECT N2 3 C9 C8 HN2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C15 4 C14 H151 H152 H153 CONECT C12 3 C11 C13 H12 CONECT O3 2 C16 C13 CONECT C16 4 O3 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 O5 O4 CONECT O5 2 C20 HO5 CONECT O4 1 C20 CONECT C13 3 C12 O3 C14 CONECT C14 3 C9 C15 C13 CONECT C8 3 N1 N2 O2 CONECT O2 1 C8 CONECT CL2 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO5 1 O5 END HET BN5 49 HETSYN BN5 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY HETSYN 2 BN5 }-PENTANOIC ACID HETNAM BN5 5-[3-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2-ME HETNAM 2 BN5 THYLPHENOXY]PENTANOIC ACID FORMUL BN5 C20 H20 Cl2 N2 O5 RESIDUE BN6 102 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 H41A H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 C13 H111 H112 CONECT C12 4 C10 C14 H121 H122 CONECT C13 4 C11 C15 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT C16 3 C9 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 N19 HN18 CONECT C20 3 O21 N26 N19 CONECT O21 1 C20 CONECT C22 4 C23 N19 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C23 C24 H251 H252 CONECT N26 3 C20 C27 HN26 CONECT C27 4 N26 C28 C33 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C29 C30 H311 H312 CONECT O32 2 C33 HO32 CONECT C33 4 C27 O32 C39 H33 CONECT O34 1 C39 CONECT C37 3 N40 C36 O38 CONECT N40 3 C37 C41 HN40 CONECT C41 4 N40 C42 C48 H41 CONECT C42 3 C41 C43 C44 CONECT C43 3 C42 C45 H43 CONECT C44 3 C42 C46 H44 CONECT C45 3 C43 C47 H45 CONECT C46 3 C44 C47 H46 CONECT C47 3 C45 C46 H47 CONECT C48 3 C41 O49 O50 CONECT O49 2 C48 HO49 CONECT O50 1 C48 CONECT N19 3 N18 C20 C22 CONECT N35 3 C36 C39 HN35 CONECT C36 4 C37 N35 H361 H362 CONECT O38 1 C37 CONECT C39 3 C33 O34 N35 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN18 1 N18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO32 1 O32 CONECT H33 1 C33 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT HO49 1 O49 CONECT HN35 1 N35 CONECT H361 1 C36 CONECT H362 1 C36 END HET BN6 102 HETNAM BN6 (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL HETNAM 2 BN6 )-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18 HETNAM 3 BN6 -OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID FORMUL BN6 C35 H52 N6 O9 RESIDUE BNA 46 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C CB1 CB2 HA CONECT CB1 4 CA C1A HB11 HB12 CONECT C1A 3 CB1 C2A C12 CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C11 H4A CONECT C11 3 C4A C5A C12 CONECT C5A 3 C11 C6A H5A CONECT C6A 3 C5A C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C12 H8A CONECT C12 3 C1A C11 C8A CONECT CB2 4 CA C1B HB21 HB22 CONECT C1B 3 CB2 C2B C14 CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C13 H4B CONECT C13 3 C4B C5B C14 CONECT C5B 3 C13 C6B H5B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B C14 H8B CONECT C14 3 C1B C13 C8B CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B END HET BNA 46 HETNAM BNA BIS-(NAPHTHYL-1-METHYL) ACETIC ACID FORMUL BNA C24 H20 O2 RESIDUE BND 56 CONECT CY1 4 OX2 HY11 HY12 HY13 CONECT CX1 3 O1A O1B CX2 CONECT O1A 1 CX1 CONECT O1B 2 CX1 H1B CONECT CX2 4 CX1 OX2 CX3 OX6 CONECT OX2 2 CY1 CX2 CONECT CX3 4 CX2 CX4 HX31 HX32 CONECT CX4 4 CX3 OX4 CX5 HX4 CONECT OX4 2 CX4 HA CONECT CX5 4 CX4 NX5 CX6 HX5 CONECT NX5 3 CX5 C10 HB CONECT C10 3 NX5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT CX6 4 CX5 OX6 CX7 HX6 CONECT OX6 2 CX2 CX6 CONECT CX7 4 CX6 OX7 CX8 HX7 CONECT OX7 2 CX7 HC CONECT CX8 4 CX7 OX8 CX9 HX8 CONECT OX8 2 CX8 HD CONECT CX9 4 CX8 NX6 HX91 HX92 CONECT NX6 3 CX9 C12 HE CONECT C12 3 NX6 O12 C1G CONECT O12 1 C12 CONECT C1G 3 C12 CD1 CD2 CONECT CD1 3 C1G CE1 HD1 CONECT CE1 3 CD1 C1Z HE1 CONECT CD2 3 C1G CE2 HD2 CONECT CE2 3 CD2 C1Z HE2 CONECT C1Z 3 CE1 CE2 H1Z CONECT HY11 1 CY1 CONECT HY12 1 CY1 CONECT HY13 1 CY1 CONECT H1B 1 O1B CONECT HX31 1 CX3 CONECT HX32 1 CX3 CONECT HX4 1 CX4 CONECT HA 1 OX4 CONECT HX5 1 CX5 CONECT HB 1 NX5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HX6 1 CX6 CONECT HX7 1 CX7 CONECT HC 1 OX7 CONECT HX8 1 CX8 CONECT HD 1 OX8 CONECT HX91 1 CX9 CONECT HX92 1 CX9 CONECT HE 1 NX6 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT H1Z 1 C1Z END HET BND 56 HETNAM BND ME-A-N-BENZOYL-AMINO-9-DEOXY-NEU5AC FORMUL BND C19 H26 N2 O9 RESIDUE BNE 68 CONECT C1 4 C2 C3 C4 C5 CONECT C2 3 C1 C6 C7 CONECT C3 3 C1 N8 O9 CONECT C4 4 C1 C10 H41 H42 CONECT C5 4 C1 C11 H51 H52 CONECT C6 3 C2 C12 H61 CONECT C7 3 C2 C13 H71 CONECT N8 3 C3 C14 C15 CONECT O9 1 C3 CONECT C10 4 C4 C16 H101 H102 CONECT C11 4 C5 H111 H112 H113 CONECT C12 3 C6 O17 C18 CONECT C13 3 C7 C18 H131 CONECT C14 4 N8 C16 H141 H142 CONECT C15 4 N8 H151 H152 H153 CONECT C16 4 C10 C14 H161 H162 CONECT O17 2 C12 C19 CONECT C18 3 C12 C13 H181 CONECT C19 3 O17 C20 C21 CONECT C20 3 C19 C22 C23 CONECT C21 3 C19 C24 H211 CONECT C22 3 C20 C25 H221 CONECT C23 2 C20 N26 CONECT C24 3 C21 C25 C27 CONECT C25 3 C22 C24 H251 CONECT N26 1 C23 CONECT C27 4 C24 C28 C29 N30 CONECT C28 3 C27 N31 C32 CONECT C29 4 C27 H291 H292 H293 CONECT N30 3 C27 H301 H302 CONECT N31 3 C28 C33 C34 CONECT C32 3 C28 NZ H321 CONECT C33 3 N31 NZ H331 CONECT C34 4 N31 H341 H342 H343 CONECT NZ 2 C32 C33 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H251 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET BNE 68 HETNAM BNE 2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1 HETNAM 2 BNE -AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRIL HETNAM 3 BNE E FORMUL BNE C28 H33 N5 O2 RESIDUE BNF 19 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C12 CONECT C6 3 C1 C5 H6 CONECT C12 4 C5 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 O16 H14 CONECT O16 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H14 1 C14 END HET BNF 19 HETNAM BNF N-BENZYLFORMAMIDE FORMUL BNF C8 H9 N1 O1 RESIDUE BNG 51 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C1' 4 C2' O1 H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' H9'1 H9'2 H9'3 CONECT O1 2 C1 C1' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET BNG 51 HETNAM BNG B-NONYLGLUCOSIDE FORMUL BNG C15 H30 O6 RESIDUE BNH 101 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 H41A H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 C13 H111 H112 CONECT C12 4 C10 C14 H121 H122 CONECT C13 4 C11 C15 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT C16 3 C9 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C20 C22 H19 CONECT C20 3 C19 O21 N26 CONECT O21 1 C20 CONECT C22 4 C19 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C23 C24 H251 H252 CONECT N26 3 C20 C27 H26 CONECT C27 4 N26 C28 C33 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C29 C30 H311 H312 CONECT O32 1 C33 CONECT C33 3 C27 O32 C35 CONECT O34 1 C35 CONECT C35 3 C33 O34 N36 CONECT N36 3 C35 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 H40 CONECT C41 4 N40 C42 C48 H41 CONECT C42 3 C41 C43 C44 CONECT C43 3 C42 C45 H43 CONECT C44 3 C42 C46 H44 CONECT C45 3 C43 C47 H45 CONECT C46 3 C44 C47 H46 CONECT C47 3 C45 C46 H47 CONECT C48 3 C41 O49 O50 CONECT O49 2 C48 H49 CONECT O50 1 C48 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 N40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 O49 END HET BNH 101 HETNAM BNH [(N-{3-[(N-{CYCLOHEXYL[(ISOBUTOXYCARBONYL)AMINO]ACETYL} HETNAM 2 BNH -3-CYCLOPROPYLALANYL)AMINO]-4-CYCLOPROPYL-2-OXOBUTANOYL HETNAM 3 BNH }GLYCYL)AMINO](PHENYL)ACETIC ACID FORMUL BNH C36 H51 N5 O9 RESIDUE BNI 45 CONECT C1 3 C10 O2 N17 CONECT C10 4 C1 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C2 H71 H72 CONECT C2 4 C7 C4 S1 H21A CONECT C6 4 C5 S1 H61 H62 CONECT C4 4 C2 C5 N2 HC4 CONECT C5 4 C6 C4 N1 HC5 CONECT C3 3 O3 N1 N2 CONECT O2 1 C1 CONECT O3 1 C3 CONECT N1 3 C5 C3 HN11 CONECT N2 3 C4 C3 HN21 CONECT S1 2 C2 C6 CONECT N17 3 C1 C18 H171 CONECT C18 3 N17 C20 C24 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 N25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT N25 3 C22 O26 O27 CONECT O26 1 N25 CONECT O27 1 N25 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H21A 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HN11 1 N1 CONECT HN21 1 N2 CONECT H171 1 N17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 END HET BNI 45 HETSYN BNI BIOTINYL P-NITROANILINE HETNAM BNI 5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-6-YL)-PENTANOI HETNAM 2 BNI C ACID (4-NITRO-PHENYL)-AMIDE FORMUL BNI C16 H20 N4 O4 S1 RESIDUE BNL 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 3 C13 C17 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C2 C15 C17 CONECT C17 3 C12 C16 H17 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 END HET BNL 22 HETNAM BNL BIPHENYL FORMUL BNL C12 H10 RESIDUE BNN 33 CONECT N 3 CA C11 H CONECT CA 4 N C C7 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT O1 1 C11 CONECT CH 4 C11 HH11 HH12 HH13 CONECT C11 3 N O1 CH CONECT N16 3 C15 H161 H162 CONECT N17 2 C15 H17 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 CA C1 H71 H72 CONECT C15 3 N16 N17 C4 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HH11 1 CH CONECT HH12 1 CH CONECT HH13 1 CH CONECT H161 1 N16 CONECT H162 1 N16 CONECT H17 1 N17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HXT 1 OXT END HET BNN 33 HETNAM BNN ACETYL-P-AMIDINOPHENYLALANINE FORMUL BNN C12 H15 N3 O3 RESIDUE BNO 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB B HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD HE1 HE2 HE3 CONECT B 3 CA O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO1 1 O1 CONECT HO2 1 O2 END HET BNO 23 HETNAM BNO NORLEUCINE BORONIC ACID FORMUL BNO C5 H14 B1 N1 O2 RESIDUE BNP 71 CONECT O1 2 C1 C23 CONECT C1 4 O1 C2 C22 H1 CONECT C2 4 C1 C3 C20 H2 CONECT C3 3 C2 C4 C19 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O2 C18 CONECT O2 2 C6 C8 CONECT C8 4 O2 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 O3 H101 H102 CONECT O3 2 C10 C11 CONECT C11 4 O3 C12 H111 H112 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C17 H15 CONECT C16 3 C12 C17 H16 CONECT C17 3 C15 C16 H17 CONECT C18 3 C6 C19 H18 CONECT C19 3 C3 C18 H19 CONECT C20 4 C2 C21 H201 H202 CONECT C21 4 C20 N0 H211 H212 CONECT N0 3 C21 C22 HN0 CONECT C22 4 C1 N0 H221 H222 CONECT C23 4 O1 C24 H231 H232 CONECT C24 3 C23 C33 C25 CONECT C33 3 C24 C30 H33 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C32 H29 CONECT C30 3 C33 C27 C31 CONECT C31 3 C30 C32 H31 CONECT C32 3 C29 C31 H32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN0 1 N0 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H33 1 C33 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 END HET BNP 71 HETNAM BNP (3R,4R)-4-{4-[3-(BENZYLOXY)PROPOXY]PHENYL}-3-(2-NAPHTHY HETNAM 2 BNP LMETHOXY)PIPERIDINE FORMUL BNP C32 H35 N1 O3 RESIDUE BNR 150 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 H12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' N4' C5' H4' CONECT N4' 4 C4' C7' HN'1 HN'2 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C7' 4 N4' C8' H7'1 H7'2 CONECT C8' 3 C7' C9A C9B CONECT C1B 3 C2B CK' H1B CONECT C2B 3 C1B C3B H2' CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B O4' C5B CONECT O4' 2 C4B CL' CONECT C5B 3 C4B C6B CK' CONECT C6B 3 C5B O6' C7B CONECT O6' 1 C6B CONECT C7B 3 C6B C8B CI' CONECT C8B 3 C7B O8' C9' CONECT O8' 2 C8B HO8' CONECT C9' 3 C8B CA' CG' CONECT CA' 4 C9' OA' CB' H10' CONECT OA' 2 CA' C1D CONECT CB' 4 CA' CC' HL'1 HL'2 CONECT CC' 4 CB' OC' CD' CF' CONECT OC' 2 CC' H12' CONECT CD' 3 CC' OD' CE' CONECT OD' 1 CD' CONECT CE' 4 CD' HK'1 HK'2 HK'3 CONECT CF' 4 CC' CG' HJ'1 HJ'2 CONECT CG' 3 C9' CF' CH' CONECT CH' 3 CG' OH' CI' CONECT OH' 2 CH' H17' CONECT CI' 3 C7B CH' CJ' CONECT CJ' 3 CI' OJ' CK' CONECT OJ' 1 CJ' CONECT CK' 3 C1B C5B CJ' CONECT CL' 4 O4' HI'1 HI'2 HI'3 CONECT C1D 4 OA' C2D O5D H1D CONECT C2D 4 C1D C3D H2B H2D CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3A CONECT C4D 4 C3D N4D C5D H4D CONECT N4D 4 C4D C7D HNB HND CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C6D 4 C5D H6B H6D H6E CONECT C7D 4 N4D C8D H7B H7D CONECT C8D 3 C7D C1A C1C CONECT C9A 3 C8' C1A H9A CONECT C9B 3 C8' C1C H9B CONECT C1A 3 C8D C9A H9A' CONECT C1C 3 C8D C9B H9B' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HN'1 1 N4' CONECT HN'2 1 N4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H1B 1 C1B CONECT H2' 1 C2B CONECT H3B 1 C3B CONECT HO8' 1 O8' CONECT H10' 1 CA' CONECT HL'1 1 CB' CONECT HL'2 1 CB' CONECT H12' 1 OC' CONECT HK'1 1 CE' CONECT HK'2 1 CE' CONECT HK'3 1 CE' CONECT HJ'1 1 CF' CONECT HJ'2 1 CF' CONECT H17' 1 OH' CONECT HI'1 1 CL' CONECT HI'2 1 CL' CONECT HI'3 1 CL' CONECT H1D 1 C1D CONECT H2B 1 C2D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT HO3A 1 O3D CONECT H4D 1 C4D CONECT HNB 1 N4D CONECT HND 1 N4D CONECT H5D 1 C5D CONECT H6B 1 C6D CONECT H6D 1 C6D CONECT H6E 1 C6D CONECT H7B 1 C7D CONECT H7D 1 C7D CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT H9A' 1 C1A CONECT H9B' 1 C1C END HET BNR 150 HETSYN BNR WP652 HETNAM BNR BIS-DAUNORUBICIN FORMUL BNR C62 H66 N2 O20 2+ RESIDUE BNS 16 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S1 C5 CONECT S1 4 C4 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT O3 2 S1 H61 CONECT H61 1 O3 END HET BNS 16 HETNAM BNS benzenesulfonic acid FORMUL BNS C6 H6 O3 S1 RESIDUE BNT 24 CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT CAD 4 CAA CAC CAE HAD CONECT CAC 4 CAD HAC1 HAC2 HAC3 CONECT CAE 3 CAD CAF CAJ CONECT CAF 3 CAE OAB CAG CONECT OAB 1 CAF CONECT CAG 3 CAF BRAH CAL CONECT BRAH 1 CAG CONECT CAL 3 CAG CAM CAK CONECT CAM 4 CAL HAM1 HAM2 HAM3 CONECT CAK 3 CAL OAN CAJ CONECT OAN 1 CAK CONECT CAJ 3 CAE CAK BRAI CONECT BRAI 1 CAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM END HET BNT 24 HETSYN BNT 2,5-DIBROMO-3-METHYL-6-ISOPROPYLBENZOQUINONE, DBMIB HETNAM BNT 2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE FORMUL BNT C10 H10 Br2 O2 RESIDUE BNU 41 CONECT BR 1 CAP CONECT CAP 3 BR CAF CAR CONECT CAF 3 CAP CAT H1 CONECT CAT 3 CAF CAS CAU CONECT CAS 3 CAT OAC CAQ CONECT OAC 1 CAS CONECT CAQ 3 CAS CAO CAH CONECT CAO 3 CAQ OAD OAB CONECT OAD 1 CAO CONECT OAB 2 CAO H2 CONECT CAH 3 CAQ NAW H3 CONECT NAW 3 CAH CAI CAU CONECT CAI 4 NAW CAA H4 H5 CONECT CAA 4 CAI H6 H7 H8 CONECT CAU 3 CAT NAW CAG CONECT CAG 3 CAU CAR H9 CONECT CAR 3 CAP CAG NAV CONECT NAV 3 CAR CAL CAM CONECT CAL 4 NAV CAJ H10 H11 CONECT CAJ 4 CAL NAN H12 H13 CONECT NAN 3 CAJ CAK H14 CONECT CAK 4 NAN CAM H16 H17 CONECT CAM 4 NAV CAK H18 H19 CONECT H1 1 CAF CONECT H2 1 OAB CONECT H3 1 CAH CONECT H4 1 CAI CONECT H5 1 CAI CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAG CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAJ CONECT H13 1 CAJ CONECT H14 1 NAN CONECT H16 1 CAK CONECT H17 1 CAK CONECT H18 1 CAM CONECT H19 1 CAM END HET BNU 41 HETNAM BNU 6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroqui HETNAM 2 BNU noline-3-carboxylic acid FORMUL BNU C16 H18 Br1 N3 O3 RESIDUE BNZ 12 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET BNZ 12 HETNAM BNZ BENZENE FORMUL BNZ C6 H6 RESIDUE BO1 40 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N2 3 C4 C7 HN2 CONECT C7 4 N2 C8 O3 H7 CONECT C8 4 C7 C9 O4 H8 CONECT C9 4 C8 C10 O5 H9 CONECT C10 4 C9 C11 O6 H10 CONECT C11 4 C10 C12 O3 H11 CONECT C12 4 C11 O7 H121 H122 CONECT O3 2 C7 C11 CONECT O4 2 C8 HO4 CONECT O5 2 C9 HO5 CONECT O6 2 C10 HO6 CONECT O7 2 C12 HO7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET BO1 40 HETNAM BO1 N-[4-(AMINOSULFONYL)PHENYL]-BETA-D-GLUCOPYRANOSYLAMINE FORMUL BO1 C12 H18 N2 O7 S1 RESIDUE BO2 53 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C2 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 4 N9 C11 C18 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C10 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H20 CONECT C21 4 N20 C22 B26 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT B26 3 C21 O27 O28 CONECT O27 2 B26 H27 CONECT O28 2 B26 H28 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 N20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H27 1 O27 CONECT H28 1 O28 END HET BO2 53 HETSYN BO2 BORTEZOMIB HETNAM BO2 N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2- HETNAM 2 BO2 YLCARBONYL)-L-PHENYLALANINAMIDE FORMUL BO2 C19 H25 B1 N4 O4 RESIDUE BO3 7 CONECT B 3 O1 O2 O3 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT O3 2 B HO3 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET BO3 7 HETNAM BO3 BORIC ACID FORMUL BO3 B1 H3 O3 RESIDUE BO4 9 CONECT B 4 O1 O2 O3 O4 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT O3 2 B HO3 CONECT O4 2 B HO4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET BO4 9 HETNAM BO4 BORATE ION FORMUL BO4 B1 H4 O4 1- RESIDUE BO5 49 CONECT O3 1 C18 CONECT C18 3 O3 N C17 CONECT N 3 C18 C C1 CONECT C 4 N HC1 HC2 HC3 CONECT C17 3 C18 C16 C12 CONECT C16 3 C17 O2 C15 CONECT O2 2 C16 H2 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 O1 C13 CONECT O1 2 C14 H1 CONECT C13 3 C14 CL C12 CONECT CL 1 C13 CONECT C12 3 C17 C13 C11 CONECT C11 4 C12 C10 H111 H112 CONECT C10 3 C11 O C9 CONECT O 1 C10 CONECT C9 4 C10 C8 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 N C2 H11C H12C CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H2 1 O2 CONECT H15 1 C15 CONECT H1 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 END HET BO5 49 HETNAM BO5 (9E)-19-CHLORANYL-13-METHYL-16,18-BIS(OXIDANYL)-13-AZAB HETNAM 2 BO5 ICYCLO[13.4.0]NONADECA-1(15),9,16,18-TETRAENE-3,14-DION HETNAM 3 BO5 E FORMUL BO5 C19 H24 Cl1 N1 O4 RESIDUE BO7 23 CONECT O11 1 C12 CONECT C12 3 O11 C13 OXT CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 O19 C17 CONECT O19 2 C18 C22 CONECT C22 4 O19 H221 H222 H223 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 O20 CONECT O20 2 C14 C21 CONECT C21 4 O20 H211 H212 H213 CONECT OXT 2 C12 HOXT CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HOXT 1 OXT END HET BO7 23 HETNAM BO7 2,6-DIMETHOXYBENZOIC ACID FORMUL BO7 C9 H10 O4 RESIDUE BO8 38 CONECT O1 1 C1 CONECT C1 3 O1 N CA1 CONECT N 3 C1 CA H CONECT CA 4 N B CB HA CONECT B 4 CA OB1 OB2 OX0 CONECT OB1 2 B HB1 CONECT OB2 2 B HB2 CONECT CB 4 CA HB1C HB2C HB3C CONECT CA1 4 C1 CB1 HA11 HA12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 4 CG1 CE1 HD11 HD12 CONECT CE1 4 CD1 NZ1 CZ1 HE1 CONECT NZ1 3 CE1 HZ11 HZ12 CONECT CZ1 3 CE1 O OH1 CONECT O 2 CZ1 HB CONECT OH1 1 CZ1 CONECT OX0 2 B HX0 CONECT H 1 N CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT HB1 1 OB1 CONECT HB2 1 OB2 CONECT HX0 1 OX0 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HE1 1 CE1 CONECT HZ11 1 NZ1 CONECT HZ12 1 NZ1 CONECT HB 1 O END HET BO8 38 HETNAM BO8 (D-ALPHA-AMINOPIMELYLAMINO)-D-1-ETHYLBORONIC ACID FORMUL BO8 C9 H20 B1 N2 O6 1- RESIDUE BO9 82 CONECT O36 1 C35 CONECT C35 3 O36 O37 N34 CONECT O37 2 C35 C38 CONECT C38 4 O37 C41 C40 C39 CONECT C41 4 C38 H411 H412 H413 CONECT C40 4 C38 H401 H402 H403 CONECT C39 4 C38 H391 H392 H393 CONECT N34 3 C35 C30 H34 CONECT C30 4 N34 C31 C29 H30 CONECT C31 3 C30 O33 O32 CONECT O33 1 C31 CONECT O32 2 C31 H32 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C26 H281 H282 CONECT C26 3 C28 O27 N25 CONECT O27 1 C26 CONECT N25 3 C26 C9 H25 CONECT C9 4 N25 C7 C10 H9 CONECT C7 3 C9 O8 N6 CONECT O8 1 C7 CONECT N6 3 C7 C4 HN6 CONECT C4 4 N6 C5 B1 H4 CONECT C5 4 C4 H51 H52 H53 CONECT B1 3 C4 O3 O2 CONECT O3 2 B1 HO3 CONECT O2 2 B1 HO2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H34 1 N34 CONECT H30 1 C30 CONECT H32 1 O32 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H25 1 N25 CONECT H9 1 C9 CONECT HN6 1 N6 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 END HET BO9 82 HETSYN BO9 BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA HETNAM BO9 N1-[(1R)-1-(DIHYDROXYBORYL)ETHYL]-N2-[(TERT-BUTOXYCARBO HETNAM 2 BO9 NYL)-D-GAMMA-GLUTAMYL]-N6-[(BENZYLOXY)CARBONYL-L-LYSINA HETNAM 3 BO9 MIDE FORMUL BO9 C26 H41 B1 N4 O10 RESIDUE BOA 14 CONECT O6 2 C6 H6 CONECT C6 3 O6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 BR N3 CONECT BR 1 C2 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C2 C4 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT H6 1 O6 CONECT H7 1 N7 CONECT H8 1 C8 END HET BOA 14 HETNAM BOA 2-BROMO-6-HYDROXY-PURINE FORMUL BOA C5 H3 Br1 N4 O1 RESIDUE BOB 66 CONECT C1 3 O11 O12 CA1 CONECT N1 3 CA1 HN1 HN1A CONECT C2 3 O2 N3 CA2 CONECT N2 3 CA2 CD1 HN2 CONECT O2 1 C2 CONECT C3 3 O31 O32 CA3 CONECT N3 3 C2 CA3 HN3 CONECT O11 1 C1 CONECT O12 2 C1 HO12 CONECT O31 2 C3 HO31 CONECT O32 1 C3 CONECT C40 4 C42 C54 SG2 H40 CONECT C42 4 C40 C43 O60 H42 CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C47 H46 H46A CONECT C47 4 C46 H47 H47A H47B CONECT C54 4 C40 C55 H54 H54A CONECT C55 4 C54 O56 H55 H55A CONECT O56 2 C55 HO56 CONECT O60 2 C42 HO60 CONECT CA1 4 C1 N1 CB1 HA1 CONECT CA2 4 C2 N2 CB2 HA2 CONECT CA3 4 C3 N3 HA3 HA3A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CB2 4 CA2 SG2 HB2 HB2A CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT SG2 2 C40 CB2 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO12 1 O12 CONECT HO31 1 O31 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT HO56 1 O56 CONECT HO60 1 O60 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 END HET BOB 66 HETSYN BOB L-gamma-glutamyl-S-[(1S,2R)-2-hydroxy-1-(2-hydroxyethyl HETSYN 2 BOB )heptyl]-L-cysteinylglycine HETNAM BOB (S)-2-amino-5-((R)-1-(carboxymethylamino)-3-((3S,4R)-1, HETNAM 2 BOB 4-dihydroxynonan-3-ylthio)-1-oxopropan-2-ylamino)-5-oxo HETNAM 3 BOB pentanoic acid FORMUL BOB C19 H35 N3 O8 S1 RESIDUE BOC 18 CONECT O1 1 C CONECT C 3 O1 O2 O3 CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT O3 2 C H3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H3 1 O3 END HET BOC 18 HETNAM BOC TERT-BUTYL HYDROGEN CARBONATE FORMUL BOC C5 H10 O3 RESIDUE BOE 57 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' OD' HC'1 HC'2 CONECT OD' 2 CC' CE' CONECT CE' 4 OD' CF' HE'1 HE'2 CONECT CF' 3 CE' CG' CK' CONECT CG' 3 CF' CH' HG' CONECT CH' 3 CG' CI' HH' CONECT CI' 3 CH' CJ' HI' CONECT CJ' 3 CI' CK' HJ' CONECT CK' 3 CF' CJ' HK' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HE'1 1 CE' CONECT HE'2 1 CE' CONECT HG' 1 CG' CONECT HH' 1 CH' CONECT HI' 1 CI' CONECT HJ' 1 CJ' CONECT HK' 1 CK' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET BOE 57 HETNAM BOE 2'-O-[2-(BENZYLOXY)ETHYL] THYMIDINE-5'-MONOPHOSPHATE FORMUL BOE C19 H25 N2 O10 P1 RESIDUE BOG 48 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET BOG 48 HETNAM BOG B-OCTYLGLUCOSIDE FORMUL BOG C14 H28 O6 RESIDUE BOL 26 CONECT I 1 C1 CONECT N 3 C7 C8 HN CONECT O 1 C7 CONECT C1 3 I C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N O C2 CONECT C8 3 N C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET BOL 26 HETNAM BOL 2-iodo-N-phenylbenzamide FORMUL BOL C13 H10 I1 N1 O1 RESIDUE BOM 47 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C4 H21 H22 CONECT C4 4 C2 C7 H41 H42 CONECT C7 4 C4 C10 H71 H72 CONECT C10 4 C7 C13 H101 H102 CONECT C13 4 C10 C16 H131 H132 CONECT C16 4 C13 C19 H161 H162 CONECT C19 4 C16 C22 H191 H192 CONECT C22 4 C19 C25 H221 H222 CONECT C25 4 C22 C28 H251 H252 CONECT C28 3 C25 C31 H281 CONECT C31 3 C28 C33 H311 CONECT C33 3 C31 C35 H331 CONECT C35 3 C33 C37 H351 CONECT C37 4 C35 C39 H371 H372 CONECT C39 4 C37 C42 H391 H392 CONECT C42 4 C39 H421 H422 H423 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H311 1 C31 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET BOM 47 HETSYN BOM BOMBYKOL HETNAM BOM HEXADECA-10,12-DIEN-1-OL FORMUL BOM C16 H30 O1 RESIDUE BON 39 CONECT B 3 O3 C4 O4 CONECT C1 3 C2 N2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 N1 O1 N2 O2 CONECT C2 3 C1 C3 H2 CONECT N2 3 C1 S1 HN2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT O3 2 B C7 CONECT C4 3 B C3 C5 CONECT O4 2 B C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 O3 C8 C9 C10 CONECT C8 4 O4 C7 C11 C12 CONECT C9 4 C7 H9 H9A H9B CONECT C10 4 C7 H10 H10A H10B CONECT C11 4 C8 H11 H11A H11B CONECT C12 4 C8 H12 H12A H12B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET BON 39 HETNAM BON N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pheny HETNAM 2 BON l]sulfamide FORMUL BON C12 H19 B1 N2 O4 S1 RESIDUE BOP 16 CONECT C2 3 C3 O1 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 BR1 CONECT C6 3 C5 C1 H6 CONECT O1 2 C2 C7 CONECT C7 4 O1 H71 H72 H73 CONECT BR1 1 C5 CONECT C1 3 C2 C6 H1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H1 1 C1 END HET BOP 16 HETNAM BOP 1-BROMO-4-METHOXYBENZENE FORMUL BOP C7 H7 Br1 O1 RESIDUE BOR 27 CONECT O1 2 B HO1 CONECT B 3 O1 O2 CA CONECT O2 2 B HO2 CONECT CA 4 B N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET BOR 27 HETSYN BOR BORO ARGININE HETNAM BOR (1R)-1-AMINO-4-{[(E)-AMINO(IMINO)METHYL]AMINO}BUTYLBORO HETNAM 2 BOR NIC ACID FORMUL BOR C5 H15 B1 N4 O2 RESIDUE BOS 32 CONECT N1 3 S1 HN11 HN12 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N2 3 C4 C7 HN2 CONECT C7 3 N2 O3 C8 CONECT O3 1 C7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 S2 CONECT S2 2 C13 HS2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HS2 1 S2 END HET BOS 32 HETNAM BOS N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE FORMUL BOS C13 H12 N2 O3 S2 RESIDUE BOT 14 CONECT C8 3 N1 S1 H8 CONECT N1 2 C8 C9 CONECT C9 3 N1 C10 C14 CONECT S1 2 C8 C10 CONECT C10 3 C9 S1 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET BOT 14 HETNAM BOT BENZOTHIAZOLE FORMUL BOT C7 H5 N1 S1 RESIDUE BOU 53 CONECT S1 2 C1 C3 CONECT C1 4 S1 C2 C6 C7 CONECT C2 4 C1 N1 C8 H3 CONECT N1 3 C2 C3 HN4 CONECT C3 4 S1 N1 C4 H5 CONECT C4 4 C3 C5 N2 H6 CONECT C5 3 C4 O1 HO8 CONECT O1 1 C5 CONECT C6 4 C1 H9 H9A H9B CONECT C7 4 C1 H10 H10A H10B CONECT C8 3 C2 O2 O3 CONECT O2 2 C8 HO12 CONECT O3 1 C8 CONECT N2 3 C4 C9 HN14 CONECT C9 3 N2 O4 C10 CONECT O4 1 C9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H18 CONECT C12 3 C11 C13 H19 CONECT C13 3 C12 C14 H20 CONECT C14 3 C13 C15 H21 CONECT C15 3 C10 C14 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H24 CONECT C18 3 C17 C19 H25 CONECT C19 3 C18 C20 H26 CONECT C20 3 C19 C21 H27 CONECT C21 3 C16 C20 C22 CONECT C22 3 C21 O5 O6 CONECT O5 2 C22 HO30 CONECT O6 1 C22 CONECT H3 1 C2 CONECT HN4 1 N1 CONECT H5 1 C3 CONECT H6 1 C4 CONECT HO8 1 C5 CONECT H9 1 C6 CONECT H9A 1 C6 CONECT H9B 1 C6 CONECT H10 1 C7 CONECT H10A 1 C7 CONECT H10B 1 C7 CONECT HO12 1 O2 CONECT HN14 1 N2 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H24 1 C17 CONECT H25 1 C18 CONECT H26 1 C19 CONECT H27 1 C20 CONECT HO30 1 O5 END HET BOU 53 HETSYN BOU CBAP, open form; benzoyl-6-amino penicilloic acid, open HETSYN 2 BOU form HETNAM BOU (2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]a HETNAM 2 BOU mino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo HETNAM 3 BOU xylic acid FORMUL BOU C22 H22 N2 O6 S1 RESIDUE BOW 32 CONECT C1 4 C2 O3 H1 H1A CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 O3 CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 S1 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C1 S1 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET BOW 32 HETSYN BOW n-Octyl sulfamate HETNAM BOW octyl sulfamate FORMUL BOW C8 H19 N1 O3 S1 RESIDUE BOX 15 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C1 O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2' END HET BOX 15 HETNAM BOX BENZOIC ACID FORMUL BOX C7 H6 O2 RESIDUE BOZ 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N1 N2 H7 CONECT N1 3 C7 HN11 HN12 CONECT N2 3 C7 HN21 HN22 CONECT N3 3 C4 C8 ZN CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C9 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N3' CONECT C5' 3 C4' C6' N4' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C1' N1' N2' H7' CONECT N1' 3 C7' H1'1 H1'2 CONECT N2' 3 C7' H2'1 H2'2 CONECT N3' 3 C4' C8' ZN CONECT N4' 3 C5' C8' HN4' CONECT C8' 3 N3' N4' C9 CONECT C9 3 C8 C8' O9 CONECT O9 1 C9 CONECT ZN 2 N3 N3' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HN4' 1 N4' END HET BOZ 45 HETNAM BOZ BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANONE ZINC FORMUL BOZ C17 H18 N8 O1 Zn1 2+ RESIDUE BP 39 CONECT C10 4 C9 C1A H101 H102 CONECT C9 4 C10 C8 O9 H9 CONECT C8 4 C9 C7 O8 H8 CONECT C7 4 C8 C6A O7 H7 CONECT C6A 3 C7 C6 C1A CONECT C6 3 C6A C5A H6 CONECT C5A 3 C6 C5 C2C CONECT C5 3 C5A C4 H5 CONECT C4 3 C5 C3A H4 CONECT C3A 3 C4 C3 C2B CONECT C3 3 C3A C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C2A H1 CONECT C2A 3 C1 C2B C12 CONECT C2B 3 C3A C2A C2C CONECT C2C 3 C5A C2B C1B CONECT C12 3 C2A C11 H12 CONECT C11 3 C12 C1B H11 CONECT C1B 3 C2C C11 C1A CONECT C1A 3 C10 C6A C1B CONECT O9 2 C9 HO9 CONECT O8 2 C8 HO8 CONECT O7 2 C7 HO7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HO9 1 O9 CONECT HO8 1 O8 CONECT HO7 1 O7 END HET BP 39 HETNAM BP (-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYR HETNAM 2 BP ENE FORMUL BP C20 H16 O3 RESIDUE BP0 29 CONECT S18 2 C32 C1 CONECT N26 2 N28 C33 CONECT N27 3 C31 H1 H2 CONECT N28 2 N26 C31 CONECT C30 4 C32 C33 H3 H4 CONECT C31 3 N27 N28 S35 CONECT C32 4 S18 C30 H5 H6 CONECT C33 3 N26 C30 S35 CONECT S35 2 C31 C33 CONECT H1 1 N27 CONECT H2 1 N27 CONECT H3 1 C30 CONECT H4 1 C30 CONECT H5 1 C32 CONECT C1 4 S18 C2 H7 H8 CONECT C2 4 C1 C3 H9 H10 CONECT C3 3 C2 N1 S1 CONECT N1 2 C3 N2 CONECT N2 2 N1 C6 CONECT C6 3 N2 S1 N3 CONECT S1 2 C3 C6 CONECT N3 3 C6 H11 H12 CONECT H6 1 C32 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 N3 CONECT H12 1 N3 END HET BP0 29 HETNAM BP0 5,5'-(sulfanediyldiethane-2,1-diyl)bis(1,3,4-thiadiazol HETNAM 2 BP0 -2-amine) FORMUL BP0 C8 H12 N6 S3 RESIDUE BP1 13 CONECT N9 2 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 BR C5 CONECT BR 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N9 N7 H8 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H8 1 C8 END HET BP1 13 HETSYN BP1 BROMOPURINE HETNAM BP1 6-BROMO-7H-PURINE FORMUL BP1 C5 H3 Br1 N4 RESIDUE BP2 36 CONECT C2 4 C3 C7 C8 C11 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 C8 HC5 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C2 C6 HC71 HC72 CONECT C8 4 C2 C5 C9 C10 CONECT C9 4 C8 HC91 HC92 HC93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 4 C2 H111 H112 H113 CONECT P1 4 O1 O2 O3 O CONECT O1 1 P1 CONECT O2 1 P1 CONECT O3 2 C3 P1 CONECT O 2 P1 P2 CONECT P2 4 O O4 O5 O6 CONECT O4 1 P2 CONECT O5 1 P2 CONECT O6 1 P2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET BP2 36 HETNAM BP2 (+)-BORNYL DIPHOSPHATE FORMUL BP2 C10 H17 O7 P2 3- RESIDUE BP3 24 CONECT CA1 3 CA2 CA6 CB1 CONECT CA2 3 CA1 OA2 CA3 CONECT OA2 2 CA2 HA2 CONECT CA3 3 CA2 OA3 CA4 CONECT OA3 2 CA3 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CB1 3 CA1 CB2 CB6 CONECT CB2 3 CB1 CB3 CL1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CL1 1 CB2 CONECT HA2 1 OA2 CONECT HA3 1 OA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 END HET BP3 24 HETNAM BP3 2'-CHLORO-BIPHENYL-2,3-DIOL FORMUL BP3 C12 H9 Cl1 O2 RESIDUE BP4 28 CONECT CA 4 C C5 HA1 HA2 CONECT C 3 CA O O2 CONECT O 1 C CONECT C2 3 C3 C1 C20 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 CA C4 C6 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C11 3 C23 C26 H11 CONECT C18 3 C20 C23 H18 CONECT C20 3 C2 C18 C25 CONECT C23 3 C11 C18 H23 CONECT C25 3 C20 C26 H25 CONECT C26 3 C11 C25 H26 CONECT HA1 1 CA CONECT HA2 1 CA CONECT O2 2 C H12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H12 1 O2 END HET BP4 28 HETNAM BP4 biphenyl-4-ylacetic acid FORMUL BP4 C14 H12 O2 RESIDUE BP5 31 CONECT C9 3 C8 C12 C11 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C3 N2 CONECT C5 3 C4 C1 H5 CONECT C4 3 C5 N1 H4 CONECT C3 3 C6 C2 N1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C5 C2 H1 CONECT C12 4 C9 C13 H121 H122 CONECT C11 3 C9 N2 H11 CONECT N1 2 C4 C3 CONECT N2 2 C6 C11 CONECT C13 4 C12 C14 N H13 CONECT C14 3 C13 O1 O2 CONECT O1 2 C14 HO1 CONECT O2 1 C14 CONECT N 3 C13 HN1 HN2 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HO1 1 O1 CONECT HN1 1 N CONECT HN2 1 N END HET BP5 31 HETNAM BP5 3-(2,2'-BIPYRIDIN-5-YL)-L-ALANINE FORMUL BP5 C13 H13 N3 O2 RESIDUE BP6 24 CONECT CA1 3 CA2 CA6 CB1 CONECT CA2 3 CA1 OA2 CA3 CONECT OA2 2 CA2 HA2 CONECT CA3 3 CA2 OA3 CA4 CONECT OA3 2 CA3 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CB1 3 CA1 CB2 CB6 CONECT CB2 3 CB1 CB3 CL1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 CL2 CONECT CL1 1 CB2 CONECT CL2 1 CB6 CONECT HA2 1 OA2 CONECT HA3 1 OA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 END HET BP6 24 HETNAM BP6 2',6'-DICHLORO-BIPHENYL-2,6-DIOL FORMUL BP6 C12 H8 Cl2 O2 RESIDUE BP7 24 CONECT CA1 3 CA2 CA6 CB1 CONECT CA2 3 CA1 CA3 HA2 CONECT CA3 3 CA2 OA3 CA4 CONECT OA3 2 CA3 HA3 CONECT CA4 3 CA3 OA4 CA5 CONECT OA4 2 CA4 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CB1 3 CA1 CB2 CB6 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT HA2 1 CA2 CONECT HA3 1 OA3 CONECT HA4 1 OA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 END HET BP7 24 HETSYN BP7 3,4-DIHYDROXYBIPHENYL HETNAM BP7 1,1'-BIPHENYL-3,4-DIOL FORMUL BP7 C12 H10 O2 RESIDUE BP8 31 CONECT C1 4 C32 H1 H2 C2 CONECT C32 4 C1 C30 H3 H8 CONECT C30 4 C32 C33 H4 H5 CONECT C33 3 C30 S35 N26 CONECT S35 2 C33 C31 CONECT N26 2 C33 N28 CONECT N28 2 N26 C31 CONECT C31 3 S35 N28 N27 CONECT N27 3 C31 H6 H7 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C32 CONECT H4 1 C30 CONECT H5 1 C30 CONECT H6 1 N27 CONECT H7 1 N27 CONECT C2 4 C1 C3 H9 H10 CONECT C3 4 C2 C4 H11 H12 CONECT C4 3 C3 S1 N1 CONECT S1 2 C4 C6 CONECT C6 3 S1 N2 N3 CONECT N2 2 C6 N1 CONECT N1 2 C4 N2 CONECT N3 3 C6 H13 H14 CONECT H8 1 C32 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 N3 CONECT H14 1 N3 END HET BP8 31 HETNAM BP8 5,5'-pentane-1,5-diylbis(1,3,4-thiadiazol-2-amine) FORMUL BP8 C9 H14 N6 S2 RESIDUE BP9 28 CONECT N26 2 N28 C33 CONECT N27 3 C31 H1 H2 CONECT N28 2 N26 C31 CONECT C30 4 C32 C33 H3 H4 CONECT C31 3 N27 N28 S35 CONECT C32 4 C30 H5 H6 C1 CONECT C33 3 N26 C30 S35 CONECT S35 2 C31 C33 CONECT H1 1 N27 CONECT H2 1 N27 CONECT H3 1 C30 CONECT H4 1 C30 CONECT H5 1 C32 CONECT H6 1 C32 CONECT C1 4 C32 C2 H7 H8 CONECT C2 4 C1 C3 H9 H10 CONECT C3 3 C2 N1 S1 CONECT N1 2 C3 N2 CONECT N2 2 N1 C6 CONECT C6 3 N2 S1 N3 CONECT S1 2 C3 C6 CONECT N3 3 C6 H11 H12 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 N3 CONECT H12 1 N3 END HET BP9 28 HETNAM BP9 5,5'-butane-1,4-diylbis(1,3,4-thiadiazol-2-amine) FORMUL BP9 C8 H12 N6 S2 RESIDUE BPA 39 CONECT C10 4 C9 C1A H101 H102 CONECT C9 4 C10 C8 O9 H9 CONECT C8 4 C9 C7 O8 H8 CONECT C7 4 C8 C6A O7 H7 CONECT C6A 3 C7 C6 C1A CONECT C6 3 C6A C5A H6 CONECT C5A 3 C6 C5 C2C CONECT C5 3 C5A C4 H5 CONECT C4 3 C5 C3A H4 CONECT C3A 3 C4 C3 C2B CONECT C3 3 C3A C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C2A H1 CONECT C2A 3 C1 C2B C12 CONECT C2B 3 C3A C2A C2C CONECT C2C 3 C5A C2B C1B CONECT C12 3 C2A C11 H12 CONECT C11 3 C12 C1B H11 CONECT C1B 3 C2C C11 C1A CONECT C1A 3 C10 C6A C1B CONECT O9 2 C9 HO9 CONECT O8 2 C8 HO8 CONECT O7 2 C7 HO7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HO9 1 O9 CONECT HO8 1 O8 CONECT HO7 1 O7 END HET BPA 39 HETNAM BPA 7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE FORMUL BPA C20 H16 O3 RESIDUE BPB 139 CONECT C1 4 C2 O2A H1 H1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H9 H9A H9B CONECT NA 2 C1A C4A CONECT NB 3 C1B C4B H171 CONECT NC 2 C1C C4C CONECT ND 3 C1D C4D H181 CONECT C10 4 C8 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H19 H19A H19B CONECT C1A 3 NA C2A CHA CONECT O1A 1 CGA CONECT C1B 3 NB C2B CHB CONECT C1C 3 NC C2C CHC CONECT C1D 3 ND C2D CHD CONECT O1D 1 CGD CONECT C20 4 C18 H20 H20A H20B CONECT C2A 4 C1A C3A CAA H42 CONECT O2A 2 C1 CGA CONECT C2B 3 C1B C3B CMB CONECT C2C 4 C1C C3C CMC H43 CONECT C2D 3 C1D C3D CMD CONECT O2D 2 CED CGD CONECT C3A 4 C2A C4A CMA H44 CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 3 NB C3B CHC CONECT C4C 3 NC C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 3 C3B CBB OBB CONECT CAC 3 C3C CBC HAC CONECT CAD 3 C3D CBD OBD CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 4 CAB HBB HBBA HBBB CONECT OBB 1 CAB CONECT CBC 4 CAC HBC HBCA H55 CONECT CBD 4 CAD CGD CHA HBD CONECT OBD 1 CAD CONECT CED 4 O2D HED HEDA HEDB CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C1B C4A HHB CONECT CHC 3 C1C C4B HHC CONECT CHD 3 C1D C4C HHD CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H171 1 NB CONECT H181 1 ND CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H42 1 C2A CONECT H43 1 C2C CONECT H44 1 C3A CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAC 1 CAC CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT H55 1 CBC CONECT HBD 1 CBD CONECT HED 1 CED CONECT HEDA 1 CED CONECT HEDB 1 CED CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD END HET BPB 139 HETNAM BPB BACTERIOPHEOPHYTIN B FORMUL BPB C55 H74 N4 O6 RESIDUE BPC 39 CONECT C1 3 C2 C1A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C3 C4 C3B CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C5A H5 CONECT C5A 3 C5 C6 C5B CONECT C6 3 C5A C7 C4' CONECT C7 3 C6 C8 C1' CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 C9 C5B CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A H10 CONECT C1A 3 C1 C10 C3B CONECT C3B 3 C3A C1A C5B CONECT C5B 3 C5A C8A C3B CONECT C1' 4 C7 O1' C2' H1' CONECT O1' 2 C1' HA CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HB CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HC CONECT C4' 4 C6 C3' H4'1 H4'2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H1' 1 C1' CONECT HA 1 O1' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H3' 1 C3' CONECT HC 1 O3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET BPC 39 HETNAM BPC (7R,8R,9R)-7,8,9,10-TETRAHYDROBENZO[DEF]CHRYSENE-7,8,9- HETNAM 2 BPC TRIOL FORMUL BPC C20 H16 O3 RESIDUE BPD 42 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT O1 2 C13 C21 CONECT O2 1 C14 CONECT O3 2 C14 HO3 CONECT O4 1 C22 CONECT O5 2 C22 HO5 CONECT N1 3 C6 C8 C16 CONECT C1 4 F1 F2 F3 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C2 C6 H7 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 O1 C8 C12 CONECT C14 3 O2 O3 C12 CONECT C16 3 N1 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C22 CONECT C21 3 O1 C16 C20 CONECT C22 3 O4 O5 C20 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET BPD 42 HETNAM BPD N-(M-TRIFLUOROMETHYLPHENYL) PHENOXAZINE-4,6-DICARBOXYLI HETNAM 2 BPD C ACID FORMUL BPD C21 H12 F3 N1 O5 RESIDUE BPE 26 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB C05 CONECT C05 4 SG C08 H051 H052 CONECT C 4 CA O H1 H2 CONECT O 2 C HO CONECT C08 4 C05 C09 H081 H082 CONECT C09 4 C08 N10 H091 H092 CONECT N10 3 C09 H101 H102 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H051 1 C05 CONECT H052 1 C05 CONECT H1 1 C CONECT H2 1 C CONECT HO 1 O CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 N10 CONECT H102 1 N10 END HET BPE 26 HETSYN BPE S-PROPYLAMINE-L-CYSTEINE HETNAM BPE (2S)-2-AMINO-3-[(3-AMINOPROPYL)SULFANYL]PROPAN-1-OL FORMUL BPE C6 H16 N2 O1 S1 RESIDUE BPF 53 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 CA CA' CONECT CA 3 C1 O1 CB CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 O1 CB' C1' CONECT C7 3 C4 N1 N2 CONECT N1 3 C7 HN1 H23 CONECT N2 3 C7 C8 H24 CONECT C8 4 N2 C9 H8 H25 CONECT C9 4 C8 H91 H92 H93 CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C4' N1' N2' CONECT N1' 3 C7' HN11 HN12 CONECT N2' 3 C7' C8' H26 CONECT C8' 4 N2' C9' H8'1 H8'2 CONECT C9' 4 C8' H9'1 H9'2 H9'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN11 1 N1' CONECT HN12 1 N1' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H23 1 N1 CONECT H24 1 N2 CONECT H25 1 C8 CONECT H26 1 N2' END HET BPF 53 HETSYN BPF DB185; FURAMIDINE DERIVATIVE HETNAM BPF N,N'-(furan-2,5-diylbis{benzene-4,1-diyl[(Z)-aminomethy HETNAM 2 BPF lylidene]})diethanaminium FORMUL BPF C22 H26 N4 O1 2+ RESIDUE BPG 39 CONECT C3' 4 O3' C2' H3'1 H3'2 CONECT O3' 2 C3' H3' CONECT C2' 4 C3' C12 H2'1 H2'2 CONECT C12 4 C2' C1' H121 H122 CONECT C1' 4 C12 N9 H1'1 H1'2 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 C01 HN21 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C04 3 C05 C03 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C01 H061 CONECT C01 3 N2 C06 C02 CONECT C02 3 C01 C03 H021 CONECT C03 3 C04 C02 H031 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HN21 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H061 1 C06 CONECT H021 1 C02 CONECT H031 1 C03 END HET BPG 39 HETNAM BPG 9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE FORMUL BPG C15 H17 N5 O2 RESIDUE BPH 141 CONECT O1D 1 CGD CONECT CGD 3 O1D O2D CBD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT CBD 4 CGD CHA CAD HBD CONECT CHA 3 CBD C4D C1A CONECT C4D 3 CHA C3D ND CONECT C3D 3 C4D CAD C2D CONECT CAD 3 CBD C3D OBD CONECT OBD 1 CAD CONECT C2D 3 C3D CMD C1D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C1D 3 C2D ND CHD CONECT ND 3 C4D C1D HD CONECT CHD 3 C1D C4C HHD CONECT C4C 3 CHD C3C NC CONECT C3C 4 C4C CAC C2C H3C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT C2C 4 C3C CMC C1C H2C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C1C 3 C2C NC CHC CONECT NC 2 C4C C1C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 CHC C3B NB CONECT C3B 3 C4B CAB C2B CONECT CAB 3 C3B CBB OBB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT OBB 1 CAB CONECT C2B 3 C3B CMB C1B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C1B 3 C2B NB CHB CONECT NB 3 C4B C1B HB CONECT CHB 3 C1B C4A HHB CONECT C4A 3 CHB C3A NA CONECT C3A 4 C4A CMA C2A H3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C2A 4 C3A C1A CAA H2A CONECT C1A 3 CHA C2A NA CONECT NA 2 C4A C1A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT C1 4 O2A C2 H1C1 H1C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT C5 4 C3 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT HBD 1 CBD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HD 1 ND CONECT HHD 1 CHD CONECT H3C 1 C3C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT H2C 1 C2C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HHC 1 CHC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HB 1 NB CONECT HHB 1 CHB CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT H2A 1 C2A CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET BPH 141 HETNAM BPH BACTERIOPHEOPHYTIN A FORMUL BPH C55 H76 N4 O6 RESIDUE BPI 37 CONECT C1 4 C2 C13 H11A H12A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C14 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C15 H6 CONECT C7 3 C8 C15 H7 CONECT C8 3 C7 C18 H8 CONECT C9 3 C10 C18 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C17 H12 CONECT C13 3 C1 C14 C16 CONECT C14 3 C4 C5 C13 CONECT C15 3 C6 C7 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C12 C16 C18 CONECT C18 3 C8 C9 C17 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET BPI 37 HETSYN BPI 1S-TRANS-ANTI-BENZO[C]PHENANTHRENE HETNAM BPI (1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIO HETNAM 2 BPI L FORMUL BPI C18 H16 O3 RESIDUE BPJ 37 CONECT C1 4 C2 C13 H11A H12A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C14 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C15 H6 CONECT C7 3 C8 C15 H7 CONECT C8 3 C7 C18 H8 CONECT C9 3 C10 C18 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C17 H12 CONECT C13 3 C1 C14 C16 CONECT C14 3 C4 C5 C13 CONECT C15 3 C6 C7 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C12 C16 C18 CONECT C18 3 C8 C9 C17 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET BPJ 37 HETSYN BPJ 1R-TRANS-ANTI-BENZO[C]PHENANTHRENE HETNAM BPJ (1R)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIO HETNAM 2 BPJ L FORMUL BPJ C18 H16 O3 RESIDUE BPK 39 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C19 3 C18 C20 H19 CONECT C3 3 C4 C2 H3 CONECT C7 3 C6 C2 H7 CONECT C18 3 C19 C17 H18 CONECT C20 3 C19 C15 H20 CONECT C16 3 C17 C15 H16 CONECT C2 3 C3 C7 C1 CONECT C17 3 C18 C16 C21 CONECT C15 3 C20 C16 O14 CONECT C9 3 C10 C13 N8 CONECT C10 3 C9 C12 O11 CONECT C1 3 C2 N8 O11 CONECT C12 4 C10 H12 H12A H12B CONECT C21 4 C17 O22 H21 H21A CONECT C13 4 C9 O14 H13 H13A CONECT N8 2 C9 C1 CONECT O11 2 C10 C1 CONECT O22 2 C21 HO22 CONECT O14 2 C15 C13 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO22 1 O22 END HET BPK 39 HETNAM BPK {3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl}m HETNAM 2 BPK ethanol FORMUL BPK C18 H17 N1 O3 RESIDUE BPL 41 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 C14 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 C16 CONECT C8 3 C7 C9 N21 CONECT C9 3 C8 C10 C17 CONECT C10 3 C9 C11 C20 CONECT C11 3 C6 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C1 C5 C13 CONECT C15 3 C4 C16 H15 CONECT C16 3 C7 C15 H16 CONECT C17 3 C9 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C10 C19 H20 CONECT N21 3 C8 C22 H21 CONECT C22 3 N21 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 H26 H27 H28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 N21 CONECT H24 1 N24 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H28 1 C25 END HET BPL 41 HETSYN BPL 6-[3-METHYLUREAYL]-BENZO[A]PYRENE HETNAM BPL 1-BENZO[A]PYREN-6-YL-3-METHYL-UREA FORMUL BPL C22 H16 N2 O1 RESIDUE BPM 37 CONECT C0 4 C1A C1B HC01 HC02 CONECT C1A 3 C0 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C5A 3 C6A C4A H5A CONECT C6A 3 C1A C5A H6A CONECT C4A 3 C3A C5A O1A CONECT O1A 2 C4A PA CONECT PA 4 O1A O2A O3A O4A CONECT O2A 1 PA CONECT O3A 2 PA HOA3 CONECT O4A 2 PA HOA4 CONECT C1B 3 C0 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C5B 3 C6B C4B H5B CONECT C6B 3 C1B C5B H6B CONECT C4B 3 C3B C5B O1B CONECT O1B 2 C4B PB CONECT PB 4 O1B O2B O3B O4B CONECT O2B 1 PB CONECT O3B 2 PB HOB3 CONECT O4B 2 PB HOB4 CONECT HC01 1 C0 CONECT HC02 1 C0 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT HOA3 1 O3A CONECT HOA4 1 O4A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HOB3 1 O3B CONECT HOB4 1 O4B END HET BPM 37 HETSYN BPM bis-(para-phosphophenyl) HETNAM BPM 4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN FORMUL BPM C13 H14 O8 P2 RESIDUE BPN 18 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O1 H71 H72 CONECT N1 3 C4 O4 O5 CONECT O1 2 C7 HO1 CONECT O4 1 N1 CONECT O5 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 END HET BPN 18 HETNAM BPN PARANITROBENZYL ALCOHOL FORMUL BPN C7 H7 N1 O3 RESIDUE BPO 63 CONECT C22 3 C19 C23 C27 CONECT C1 3 C5 C H1 CONECT N1 3 C9 HN11 HN12 CONECT C2 3 C3 C H2 CONECT C7 4 C6 C10 N H7 CONECT C6 3 C7 O N3 CONECT C5 3 C1 C4 C8 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C9 CONECT C11 3 C10 C12 H11 CONECT C10 3 C7 C11 C15 CONECT C9 3 N1 C3 N2 CONECT C8 3 C5 O1 N CONECT C12 3 C11 C13 H12 CONECT C17 4 C16 C18 H171 H172 CONECT C16 4 C17 N3 H161 H162 CONECT C14 3 C13 C15 H14 CONECT C13 3 C12 C14 H13 CONECT C15 3 C10 C14 H15 CONECT C18 4 C17 C19 C20 H18 CONECT C19 3 C22 C18 O2 CONECT C20 4 C18 C21 H201 H202 CONECT C 3 C1 C2 H CONECT O 1 C6 CONECT O1 1 C8 CONECT N 3 C7 C8 HA CONECT N2 2 C9 HB CONECT N3 3 C6 C16 C21 CONECT O2 1 C19 CONECT C21 4 C20 N3 H211 H212 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H1 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H 1 C CONECT HA 1 N CONECT HB 1 N2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET BPO 63 HETNAM BPO 3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPERIDINY HETNAM 2 BPO L)-2-OXO-1-PHENYLETHYL]BENZAMIDE FORMUL BPO C28 H28 N4 O3 RESIDUE BPP 52 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 C10 H3 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 N12 C17 CONECT N12 2 C4 C11 CONECT C13 3 C1 N14 N15 CONECT N14 3 C13 H141 H142 CONECT N15 3 C13 H151 H152 CONECT C17 3 C11 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C24 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C33 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 N19 C23 H241 H242 CONECT C33 4 C22 C35 H331 H332 CONECT C35 3 C33 C38 C42 CONECT C38 3 C35 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C35 C41 H42 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 END HET BPP 52 HETNAM BPP (4-BENZYL-PIPERIDIN-1-YL)-(5-AMIDINOMETHYL-3AH-INDOL-2- HETNAM 2 BPP YL-METHANONE FORMUL BPP C22 H25 N4 O1 1+ RESIDUE BPQ 37 CONECT C2 3 N1 N3 N2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 C10 C8 CONECT C10 4 C7 N11 H10 H10A CONECT N11 3 C10 C14 HN11 CONECT C8 3 C7 N9 H8 CONECT N9 3 C8 C4 HN9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 HN2 HN2A CONECT C14 3 N11 O15 O16 CONECT O15 1 C14 CONECT C20 4 C17 H20 H20A H20B CONECT C17 4 C20 C19 C18 O16 CONECT C19 4 C17 H19 H19A H19B CONECT C18 4 C17 H18 H18A H18B CONECT O16 2 C14 C17 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN11 1 N11 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET BPQ 37 HETNAM BPQ tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d HETNAM 2 BPQ ]pyrimidin-5-yl)methyl]carbamate FORMUL BPQ C12 H17 N5 O3 RESIDUE BPR 32 CONECT N 3 CA CD HN CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 N CG HD1 HD2 CONECT O1 2 B HO1 CONECT N1 3 C C1 C2 CONECT C1 4 N1 C4 H11 H12 CONECT C2 4 N1 C3 B H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C1 C3 H41 H42 CONECT O2 2 B HO2 CONECT B 3 O1 C2 O2 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2 1 O2 END HET BPR 32 HETNAM BPR (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2- HETNAM 2 BPR YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-Y HETNAM 3 BPR L]-L-PROLINAMIDE FORMUL BPR C9 H17 B1 N2 O3 RESIDUE BPS 25 CONECT CX1 3 CX2 CX6 H1 CONECT CX2 3 CX1 CX3 CX7 CONECT CX3 3 CX2 CX4 SX1 CONECT CX4 3 CX3 CX5 HX4 CONECT CX5 3 CX4 CX6 HX5 CONECT CX6 3 CX1 CX5 HX6 CONECT CX7 3 CX2 CX8 CXC CONECT CX8 3 CX7 CX9 HX8 CONECT CX9 3 CX8 CXA HX9 CONECT CXA 3 CX9 CXB HX10 CONECT CXB 3 CXA CXC HX11 CONECT CXC 3 CX7 CXB HX12 CONECT SX1 3 CX3 OX1 OX2 CONECT OX1 2 SX1 HX1 CONECT OX2 1 SX1 CONECT H1 1 CX1 CONECT HX4 1 CX4 CONECT HX5 1 CX5 CONECT HX6 1 CX6 CONECT HX8 1 CX8 CONECT HX9 1 CX9 CONECT HX10 1 CXA CONECT HX11 1 CXB CONECT HX12 1 CXC CONECT HX1 1 OX1 END HET BPS 25 HETSYN BPS BIPHENYL-2-SULFINIC ACID HETNAM BPS 1,1'-BIPHENYL-2-SULFINIC ACID FORMUL BPS C12 H10 O2 S1 RESIDUE BPT 38 CONECT PT1 4 CL1 N1 N3 N4 CONECT CL1 1 PT1 CONECT N1 4 PT1 C1 HN11 HN12 CONECT C1 4 N1 C2 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 N2 HC41 HC42 CONECT N2 4 C4 PT2 HN21 HN22 CONECT PT2 4 N2 N5 N6 CL2 CONECT N3 4 PT1 HN31 HN32 HN33 CONECT N4 4 PT1 HN41 HN42 HN43 CONECT N5 4 PT2 HN51 HN52 HN53 CONECT N6 4 PT2 HN61 HN62 HN63 CONECT CL2 1 PT2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN53 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN63 1 N6 END HET BPT 38 HETSYN BPT 1,1/T,T HETNAM BPT BIS(TRANS-PLATINUM ETHYLENEDIAMINE DIAMINE CHLORO)COMPL HETNAM 2 BPT EX FORMUL BPT C4 H24 Cl2 N6 Pt2 RESIDUE BPU 22 CONECT OAA 1 CAK CONECT BR 1 CAJ CONECT CAC 3 CAE CAG HAC CONECT CAD 3 CAF CAJ HAD CONECT CAE 3 CAC CAM HAE CONECT CAF 3 CAD CAN HAF CONECT CAG 3 CAC NAO HAG CONECT CAH 3 CAJ CAL HAH CONECT NAI 3 CAK CAL HNAI CONECT CAJ 3 BR CAD CAH CONECT CAK 3 OAA NAI CAM CONECT CAL 3 CAH NAI CAN CONECT CAM 3 CAE CAK NAO CONECT CAN 3 CAF CAL NAO CONECT NAO 3 CAG CAM CAN CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HNAI 1 NAI END HET BPU 22 HETNAM BPU 7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one FORMUL BPU C11 H7 Br1 N2 O1 RESIDUE BPV 10 CONECT BR 1 C3 CONECT C3 4 BR C2 H3 H3A CONECT C2 3 C3 O3 C1 CONECT O3 1 C2 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO2 1 O2 END HET BPV 10 HETSYN BPV Bromopyruvic acid, 3-bromo-2-oxopropanoic acid HETNAM BPV Bromopyruvate FORMUL BPV C3 H3 Br1 O3 RESIDUE BPX 34 CONECT CAJ 3 CAI CAK HAJ CONECT CAI 3 CAJ CAE HAI CONECT CAE 3 CAI CAD HAE CONECT CAD 3 CAE CAL HAD CONECT CAL 3 CAD CAK HAL CONECT CAK 3 CAJ CAL CAF CONECT CAF 4 CAK CAB HAF HAFA CONECT CAB 4 CAF CAC CAA HAB CONECT CAC 3 CAB OAO OAN CONECT OAO 1 CAC CONECT OAN 2 CAC HOAN CONECT CAA 4 CAB CAG HAA HAAA CONECT CAG 4 CAA OAP OAQ CAH CONECT OAP 2 CAG HOAP CONECT OAQ 2 CAG HOAQ CONECT CAH 4 CAG NAM HAH HAHA CONECT NAM 3 CAH OAS OAR CONECT OAS 1 NAM CONECT OAR 1 NAM CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAL 1 CAL CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAB 1 CAB CONECT HOAN 1 OAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HOAP 1 OAP CONECT HOAQ 1 OAQ CONECT HAH 1 CAH CONECT HAHA 1 CAH END HET BPX 34 HETNAM BPX (2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic ac HETNAM 2 BPX id FORMUL BPX C12 H15 N1 O6 RESIDUE BPY 24 CONECT CK1 3 CK2 CK6 HCK1 CONECT CK2 3 CK1 CK3 CK7 CONECT CK3 3 CK2 CK4 OK2 CONECT CK4 3 CK3 CK5 OK1 CONECT CK5 3 CK4 CK6 HCK5 CONECT CK6 3 CK1 CK5 HCK6 CONECT CK7 3 CK2 CK8 CKC CONECT CK8 3 CK7 CK9 HCK8 CONECT CK9 3 CK8 CKA HCK9 CONECT CKA 3 CK9 CKB HC10 CONECT CKB 3 CKA CKC HC11 CONECT CKC 3 CK7 CKB HC12 CONECT OK1 2 CK4 H0K1 CONECT OK2 2 CK3 HOK2 CONECT HCK1 1 CK1 CONECT HCK5 1 CK5 CONECT HCK6 1 CK6 CONECT HCK8 1 CK8 CONECT HCK9 1 CK9 CONECT HC10 1 CKA CONECT HC11 1 CKB CONECT HC12 1 CKC CONECT H0K1 1 OK1 CONECT HOK2 1 OK2 END HET BPY 24 HETNAM BPY BIPHENYL-2,3-DIOL FORMUL BPY C12 H10 O2 RESIDUE BPZ 40 CONECT O2 2 C16 HO2 CONECT C16 3 O2 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C7 H14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C7 H18 CONECT C7 3 C14 C18 C5 CONECT C5 4 C7 C8 C4 C6 CONECT C8 4 C5 C1 H8 H8A CONECT C1 4 C8 C2 H1 H1A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C1 C3 H2 H2A CONECT C6 3 C5 C13 C9 CONECT C13 3 C6 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 O1 C10 CONECT O1 2 C11 HO1 CONECT C10 3 C11 C9 H10 CONECT C9 3 C6 C10 H9 CONECT HO2 1 O2 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HO1 1 O1 CONECT H10 1 C10 CONECT H9 1 C9 END HET BPZ 40 HETSYN BPZ 4,4-Cyclohexylidenebisphenol, bisphenol Z HETNAM BPZ 4,4'-cyclohexane-1,1-diyldiphenol FORMUL BPZ C18 H20 O2 RESIDUE BQ7 23 CONECT C 3 O O1 CA CONECT N 3 CB HN HNA CONECT O 2 C HO CONECT O1 1 C CONECT CA 4 C CB FR FS CONECT CB 4 N CA CG HB CONECT CG 3 CB CD1 CD2 CONECT FR 1 CA CONECT FS 1 CA CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HB 1 CB CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET BQ7 23 HETNAM BQ7 (3S)-3-amino-2,2-difluoro-3-phenylpropanoic acid FORMUL BQ7 C9 H9 F2 N1 O2 RESIDUE BQM 50 CONECT F6 1 C12 CONECT C12 4 F6 F4 F5 C11 CONECT F4 1 C12 CONECT F5 1 C12 CONECT C11 3 C12 C9 C13 CONECT C9 3 C11 C10 C8 CONECT C10 4 C9 F3 F2 F1 CONECT F3 1 C10 CONECT F2 1 C10 CONECT F1 1 C10 CONECT C13 3 C11 S C20 CONECT S 2 C13 C14 CONECT C14 3 S C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 N2 C17 CONECT N2 3 C18 HN2 HN2A CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C20 3 C13 C21 H20 CONECT C21 3 C20 C8 H21 CONECT C8 3 C9 C21 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C1 H6 CONECT C1 3 C6 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C5 C2 CONECT C5 4 N1 C4 H5 H5A CONECT C4 4 C5 O2 H4 H4A CONECT O2 2 C4 C3 CONECT C3 4 O2 C2 H3 H3A CONECT C2 4 N1 C3 H2 H2A CONECT H19 1 C19 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 END HET BQM 50 HETNAM BQM 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-b HETNAM 2 BQM is(trifluoromethyl)phenyl}sulfanyl)aniline FORMUL BQM C21 H18 F6 N2 O2 S1 RESIDUE BQN 61 CONECT F6 1 C12 CONECT C12 4 F6 F4 F5 C11 CONECT F4 1 C12 CONECT F5 1 C12 CONECT C11 3 C12 C9 C13 CONECT C9 3 C11 C10 C8 CONECT C10 4 C9 F3 F2 F1 CONECT F3 1 C10 CONECT F2 1 C10 CONECT F1 1 C10 CONECT C13 3 C11 S C26 CONECT S 2 C13 C14 CONECT C14 3 S C19 C15 CONECT C19 3 C14 O3 C18 CONECT O3 2 C19 C20 CONECT C20 4 O3 C21 H20 H20A CONECT C21 3 C20 C25 C22 CONECT C25 3 C21 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 N2 H23 CONECT N2 2 C23 C22 CONECT C22 3 C21 N2 H22 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C26 3 C13 C27 H26 CONECT C27 3 C26 C8 H27 CONECT C8 3 C9 C27 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C1 H6 CONECT C1 3 C6 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C5 C2 CONECT C5 4 N1 C4 H5 H5A CONECT C4 4 C5 O2 H4 H4A CONECT O2 2 C4 C3 CONECT C3 4 O2 C2 H3 H3A CONECT C2 4 N1 C3 H2 H2A CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 END HET BQN 61 HETNAM BQN 4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}- HETNAM 2 BQN 2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine FORMUL BQN C27 H22 F6 N2 O3 S1 RESIDUE BR 1 END HET BR 1 HETNAM BR BROMIDE ION FORMUL BR Br1 1- RESIDUE BR0 34 CONECT C 3 O CA OXT CONECT N 3 CA CAQ HN CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG CAK HB CONECT CG 4 CB CD1 CD2 HG CONECT OAA 2 CAM HOAA CONECT OAC 1 NAT CONECT OAD 1 CAM CONECT OAF 1 NAT CONECT CAG 3 CAH CAO HAG CONECT CAH 3 CAG CAP HAH CONECT CAI 3 CAK CD1 HAI CONECT CAK 4 CB CAI HAK HAKA CONECT CAM 3 OAA OAD CAO CONECT CAO 3 CAG CAM CAQ CONECT CAP 3 CAH NAT CD2 CONECT CAQ 3 N CAO CD2 CONECT NAT 3 OAC OAF CAP CONECT CD1 3 CG CAI HD1 CONECT CD2 3 CG CAP CAQ CONECT OXT 1 C CONECT HN 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HOAA 1 OAA CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HD1 1 CD1 END HET BR0 34 HETNAM BR0 (3aS,4R,9bR)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta HETNAM 2 BR0 [c]quinoline-4,6-dicarboxylic acid FORMUL BR0 C14 H12 N2 O6 RESIDUE BR1 52 CONECT C18 3 C19 C17 H1 CONECT C19 3 C18 C20 H2 CONECT C20 3 C19 C21 C22 CONECT C21 4 C20 H3 H4 BR1 CONECT C22 3 C20 N2 H6 CONECT N2 2 C22 C17 CONECT C17 3 C18 N2 C16 CONECT C16 3 C17 O2 C15 CONECT O2 2 C16 C14 CONECT C15 3 C16 N1 H7 CONECT N1 2 C15 C14 CONECT C14 3 O2 N1 C1 CONECT C1 4 C14 O1 C2 H8 CONECT O1 2 C1 H9 CONECT C2 4 C1 C3 H10 H11 CONECT C3 4 C2 C4 H12 H13 CONECT C4 4 C3 C5 H14 H15 CONECT C5 4 C4 C6 H16 H17 CONECT C6 4 C5 C7 H18 H19 CONECT C7 4 C6 C8 H20 H21 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H22 CONECT C10 3 C9 C11 H23 CONECT C11 3 C10 C12 H24 CONECT C12 3 C11 C13 H25 CONECT C13 3 C8 C12 H26 CONECT H1 1 C18 CONECT H2 1 C19 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H6 1 C22 CONECT H7 1 C15 CONECT H8 1 C1 CONECT H9 1 O1 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C7 CONECT H21 1 C7 CONECT H22 1 C9 CONECT H23 1 C10 CONECT H24 1 C11 CONECT H25 1 C12 CONECT H26 1 C13 CONECT BR1 1 C21 END HET BR1 52 HETSYN BR1 1-(5-(5-(bromomethyl)pyridin-2-yl)-7-phenylheptan-1-one HETSYN 2 BR1 , bound form HETNAM BR1 (1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl HETNAM 2 BR1 }-7-phenylheptan-1-ol FORMUL BR1 C22 H25 Br1 N2 O2 RESIDUE BR2 47 CONECT C1 3 C2 O3 N12 CONECT C2 3 C1 C4 C8 CONECT O3 1 C1 CONECT C4 3 C2 C5 F10 CONECT C5 3 C4 C6 N11 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 F9 CONECT F9 1 C8 CONECT F10 1 C4 CONECT N11 3 C5 S24 HN11 CONECT N12 3 C1 C13 HN12 CONECT C13 4 N12 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 N17 N21 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 H18 CONECT C19 3 C15 N20 O22 CONECT N20 2 C19 N21 CONECT N21 2 C16 N20 CONECT O22 2 C19 C23 CONECT C23 4 O22 H23 H23A H23B CONECT S24 4 N11 C25 O31 O32 CONECT C25 3 S24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O31 1 S24 CONECT O32 1 S24 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN11 1 N11 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H13 1 C13 END HET BR2 47 HETNAM BR2 2,6-difluoro-N-[(5S)-3-methoxy-5H-pyrazolo[3,4-b]pyridi HETNAM 2 BR2 n-5-yl]-3-[(phenylsulfonyl)amino]benzamide FORMUL BR2 C20 H15 F2 N5 O4 S1 RESIDUE BR3 29 CONECT CA1 3 CB2 CB1 HA1 CONECT CB2 3 CA1 O CG2 CONECT O 2 CB2 CZ2 CONECT CZ2 4 O CA2 CZ3 HZ2 CONECT CA2 4 CZ2 P HA21 HA22 CONECT P 4 CA2 OP1 OP2 HP1 CONECT OP1 1 P CONECT OP2 1 P CONECT CZ3 4 CZ2 CE3 HZ31 HZ32 CONECT CE3 4 CZ3 CG2 HE31 HE32 CONECT CG2 3 CB2 CE3 CD CONECT CD 3 CG2 CG1 HD CONECT CG1 3 CD CB1 CH2 CONECT CB1 3 CA1 CG1 HB1 CONECT CH2 4 CG1 HH21 HH22 HH23 CONECT HA1 1 CA1 CONECT HZ2 1 CZ2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HZ31 1 CZ3 CONECT HZ32 1 CZ3 CONECT HE31 1 CE3 CONECT HE32 1 CE3 CONECT HD 1 CD CONECT HB1 1 CB1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HP1 1 P END HET BR3 29 HETNAM BR3 (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE FORMUL BR3 C11 H14 O3 P1 1- RESIDUE BR4 62 CONECT C9 4 C8 C10 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H11 CONECT C5 3 C6 C4 H51 CONECT C2 3 C1 C3 H21 CONECT C4 3 C5 C3 H41 CONECT C3 3 C2 C4 H31 CONECT C13 3 O1 C12 N1 CONECT O1 1 C13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 H101 H102 CONECT N1 3 C13 C14 HN11 CONECT C23 4 C14 C24 H231 H232 CONECT C14 4 N1 C23 C15 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H181 CONECT C22 3 C17 C21 H221 CONECT C19 3 C18 C20 H191 CONECT C21 3 C22 C20 H211 CONECT C20 3 C19 C21 H201 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 O2 OT3 CONECT O2 1 C25 CONECT OT3 2 C25 HO31 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN11 1 N1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H221 1 C22 CONECT H191 1 C19 CONECT H211 1 C21 CONECT H201 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HO31 1 OT3 END HET BR4 62 HETNAM BR4 6-PHENYL-4(R)-(7-PHENYL-HEPTANOYLAMINO)-HEXANOIC ACID FORMUL BR4 C25 H33 N1 O3 RESIDUE BR5 18 CONECT CA1 4 CB2 HA11 HA12 HA13 CONECT CB2 4 CA1 O HB21 HB22 CONECT O 2 CB2 CZ2 CONECT CZ2 4 O CA2 HZ21 HZ22 CONECT CA2 4 CZ2 P HA21 HA22 CONECT P 4 CA2 OP1 OP2 HP1 CONECT OP1 1 P CONECT OP2 1 P CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HZ21 1 CZ2 CONECT HZ22 1 CZ2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HP1 1 P END HET BR5 18 HETNAM BR5 2-ETHOXYETHYLPHOSPHINATE FORMUL BR5 C4 H10 O3 P1 1- RESIDUE BR6 30 CONECT BR 1 C1 CONECT C1 3 BR C2 C4 CONECT N1 2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT N2 3 C12 HN2 HN2A CONECT C3 3 C2 C6 H3 CONECT N3 2 C12 HN3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C3 C5 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 N2 N3 C11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C8 C13 H14 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 END HET BR6 30 HETNAM BR6 (E)-4-((4-bromophenylimino)methyl)benzimidamide FORMUL BR6 C14 H12 Br1 N3 RESIDUE BR7 34 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 C08 C11 CONECT C03 4 C02 C04 H4 H5 CONECT C04 4 C03 C05 C06 C CONECT C05 4 C04 H6 H7 H8 CONECT C06 4 C04 C07 H9 H10 CONECT C07 4 C06 N C08 C09 CONECT N 3 C07 H12 H13 CONECT C08 4 C02 C07 H14 H15 CONECT C09 4 C07 C10 H16 H17 CONECT C10 4 C09 BR C11 C CONECT BR 1 C10 CONECT C11 4 C02 C10 H18 H19 CONECT C 4 C04 C10 H20 H21 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C05 CONECT H7 1 C05 CONECT H8 1 C05 CONECT H9 1 C06 CONECT H10 1 C06 CONECT H12 1 N CONECT H13 1 N CONECT H14 1 C08 CONECT H15 1 C08 CONECT H16 1 C09 CONECT H17 1 C09 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C CONECT H21 1 C END HET BR7 34 HETNAM BR7 Bromomemantine FORMUL BR7 C12 H20 Br1 N1 RESIDUE BR8 13 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51C H52C CONECT C6 3 N1 C5 O8 CONECT O8 1 C6 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H51C 1 C5 CONECT H52C 1 C5 END HET BR8 13 HETNAM BR8 BARBITURIC ACID FORMUL BR8 C4 H4 N2 O3 RESIDUE BRA 87 CONECT C40 4 C41 N39 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 N39 H43 H43A CONECT N39 3 C40 C43 C38 CONECT C38 4 N39 C37 H38 H38A CONECT C37 4 C38 C36 H37 H37A CONECT C36 3 C37 O52 N17 CONECT O52 1 C36 CONECT N17 3 C36 C3 HN17 CONECT C3 3 N17 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C10 C5 CONECT C10 3 C6 N19 C9 CONECT N19 3 C10 C28 HN19 CONECT C28 3 N19 C29 C27 CONECT C29 3 C28 C24 H29 CONECT C24 3 C29 C25 H24 CONECT C25 3 C24 N15 C26 CONECT N15 3 C25 C16 C18 CONECT C16 4 N15 H16 H16A H16B CONECT C18 4 N15 H18 H18A H18B CONECT C26 3 C25 C27 H26 CONECT C27 3 C28 C26 H27 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 C11 C9 CONECT C11 3 C8 C12 H11 CONECT C9 3 C10 C8 C14 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 N21 CONECT N21 3 C12 C44 HN21 CONECT C44 3 N21 O53 C45 CONECT O53 1 C44 CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 N47 H46 H46A CONECT N47 3 C46 C48 C51 CONECT C48 4 N47 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 N47 C50 H51 H51A CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HN17 1 N17 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN19 1 N19 CONECT H29 1 C29 CONECT H24 1 C24 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN21 1 N21 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 END HET BRA 87 HETSYN BRA N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-di HETSYN 2 BRA yl)bis(3-pyrrolidin-1-ylpropanamide) HETNAM BRA 9-[4-(n,n-dimethylamino)phenylamino]-3,6-bis(3-pyrrolid HETNAM 2 BRA inopropionamido) acridine FORMUL BRA C35 H43 N7 O2 RESIDUE BRB 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O1 H71 H72 CONECT BR4 1 C4 CONECT O1 2 C7 HO1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 END HET BRB 16 HETNAM BRB PARA-BROMOBENZYL ALCOHOL FORMUL BRB C7 H7 Br1 O1 RESIDUE BRC 38 CONECT C1 3 OE1 OE2 C2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 BR1 H121 H122 CONECT BR1 1 C12 CONECT HO2 1 OE2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET BRC 38 HETNAM BRC 12-BROMODODECANOIC ACID FORMUL BRC C12 H23 Br1 O2 RESIDUE BRD 31 CONECT C4 3 N3 C5 HC4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 C7 C1' CONECT C7 3 N1 C6 HC7 CONECT C6 3 C7 C5 HC6 CONECT O2 1 C2 CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H4' CONECT C3' 4 C4' C2' O3' H3'1 CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' H2'1 CONECT O3' 2 C3' H3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C5 3 C4 C6 HC5 CONECT HC4 1 C4 CONECT HN3 1 N3 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H2' 1 C2' CONECT H2'1 1 O2' CONECT H3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT HC5 1 C5 END HET BRD 31 HETNAM BRD 1-BETA-RIBOFURANOSYL-1,3-DIAZEPINONE FORMUL BRD C10 H14 N2 O5 RESIDUE BRE 43 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 C4 CONECT C3 3 C2 N1 C23 CONECT C4 3 C2 C5 C6 CONECT N1 2 C3 C7 CONECT C5 3 C4 O1 O2 CONECT C23 3 C3 C8 C9 CONECT C6 3 C4 C7 C10 CONECT C7 3 N1 C6 C11 CONECT C8 3 C23 C12 H81 CONECT C9 3 C23 C13 H91 CONECT O1 1 C5 CONECT O2 2 C5 HO2 CONECT C10 3 C6 C14 H101 CONECT C11 3 C7 C15 H111 CONECT C12 3 C8 C16 H121 CONECT C13 3 C9 C16 H131 CONECT C14 3 C10 C15 F1 CONECT C15 3 C11 C14 H151 CONECT C16 3 C12 C13 C17 CONECT F1 1 C14 CONECT C17 3 C16 C18 C19 CONECT C18 3 C17 C20 H181 CONECT C19 3 C17 C22 H191 CONECT C20 3 C18 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C19 C21 H221 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H81 1 C8 CONECT H91 1 C9 CONECT HO2 1 O2 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 END HET BRE 43 HETSYN BRE BREQUINAR ANALOG HETNAM BRE 2-BIPHENYL-4-YL-6-FLUORO-3-METHYL-QUINOLINE-4-CARBOXYLI HETNAM 2 BRE C ACID FORMUL BRE C23 H16 F1 N1 O2 RESIDUE BRF 43 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 3 C1 C3 C4 CONECT C3 3 C2 N1 C23 CONECT C4 3 C2 C5 C6 CONECT N1 2 C3 C7 CONECT C5 3 C4 O1 O2 CONECT C23 3 C3 C8 C9 CONECT C6 3 C4 C7 C10 CONECT C7 3 N1 C6 C11 CONECT C8 3 C23 C12 H8 CONECT C9 3 C23 C13 H9 CONECT O1 1 C5 CONECT O2 2 C5 H2 CONECT C10 3 C6 C14 H10 CONECT C11 3 C7 C15 H11 CONECT C12 3 C8 C16 H12 CONECT C13 3 C9 C16 H13 CONECT C14 3 C10 C15 F1 CONECT C15 3 C11 C14 H15 CONECT C16 3 C12 C13 C17 CONECT F1 1 C14 CONECT C17 3 C16 C18 C19 CONECT C18 3 C17 C20 F2 CONECT C19 3 C17 C22 H19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C19 C21 H22 CONECT F2 1 C18 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H2 1 O2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET BRF 43 HETNAM BRF 6-FLUORO-2-(2'-FLUORO-1,1'-BIPHENYL-4-YL)-3-METHYLQUINO HETNAM 2 BRF LINE-4-CARBOXYLIC ACID FORMUL BRF C23 H15 F2 N1 O2 RESIDUE BRG 16 CONECT N9 2 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 H7 CONECT C8 3 N9 N7 BR CONECT BR 1 C8 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H7 1 N7 END HET BRG 16 HETNAM BRG 8-BROMOGUANINE FORMUL BRG C5 H4 Br1 N5 O1 RESIDUE BRH 20 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 N1 C3 H2 CONECT N1 3 C2 H3 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 BR1 C6 CONECT BR1 1 C5 CONECT C6 3 C5 O3 N2 CONECT O3 2 C6 H7 CONECT N2 2 C6 O4 CONECT O4 2 C4 N2 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 O3 END HET BRH 20 HETSYN BRH BR-HIBO HETNAM BRH (S)-2-AMINO-3-(4-BROMO-3-HYDROXY-ISOXAZOL-5-YL)PROPIONI HETNAM 2 BRH C ACID FORMUL BRH C6 H7 Br1 N2 O4 RESIDUE BRI 25 CONECT OGL 2 C1 HOG CONECT C1 4 OGL C2 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CME CONECT CME 4 O4 H41 H42 H43 CONECT C5 4 C4 O1 C6 H5 CONECT O1 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HOG 1 OGL CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H41 1 CME CONECT H42 1 CME CONECT H43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET BRI 25 HETNAM BRI (O4)-METHYL-2-DEOXYFUCOSE FORMUL BRI C7 H14 O4 RESIDUE BRJ 9 CONECT OB1 2 CB1 HB1 CONECT CB1 4 OB1 CB HB11 HB12 CONECT CB 4 CB1 BR1 HB1A HB2 CONECT BR1 1 CB CONECT HB1 1 OB1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB1A 1 CB CONECT HB2 1 CB END HET BRJ 9 HETNAM BRJ 2-BROMOETHANOL FORMUL BRJ C2 H5 Br1 O1 RESIDUE BRK 42 CONECT CAB 4 OAP HAB1 HAB2 HAB3 CONECT OAP 2 CAB CAU CONECT CAU 3 OAP CAJ CAI CONECT CAJ 3 CAU CAL HAJ CONECT CAL 3 CAJ CAW HAL CONECT CAI 3 CAU CAK HAI CONECT CAK 3 CAI CAW HAK CONECT CAW 3 CAL CAK CAR CONECT CAR 3 CAW OAD CAY CONECT OAD 1 CAR CONECT CAY 3 CAR SAQ CAV CONECT SAQ 2 CAY CAX CONECT CAV 3 CAY NAC NAM CONECT NAC 3 CAV HAC1 HAC2 CONECT NAM 3 CAV CAX HAM CONECT CAX 3 SAQ NAM NAN CONECT NAN 2 CAX CAS CONECT CAS 3 NAN CAE CAF CONECT CAE 3 CAS CAG HAE CONECT CAG 3 CAE CAT HAG CONECT CAT 3 CAG OAO CAH CONECT OAO 2 CAT CAA CONECT CAA 4 OAO HAA1 HAA2 HAA3 CONECT CAH 3 CAT CAF HAH CONECT CAF 3 CAS CAH HAF CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HAM 1 NAM CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAH 1 CAH CONECT HAF 1 CAF END HET BRK 42 HETNAM BRK {(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1, HETNAM 2 BRK 3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE FORMUL BRK C18 H17 N3 O3 S1 RESIDUE BRL 44 CONECT S1 2 C2 C5 CONECT O2 1 C2 CONECT O4 1 C4 CONECT O13 2 C10 C14 CONECT N3 3 C2 C4 HN3 CONECT N16 3 C15 C16 C17 CONECT N18 2 C17 C19 CONECT C2 3 S1 O2 N3 CONECT C4 3 O4 N3 C5 CONECT C5 4 S1 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 O13 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 N16 C14 H151 H152 CONECT C16 4 N16 H161 H162 H163 CONECT C17 3 N16 N18 C22 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET BRL 44 HETSYN BRL BRL49653; ROSIGLITAZONE HETNAM BRL 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMI HETNAM 2 BRL NO)ETHOXY]PHENYL]METHYL]-(9CL) FORMUL BRL C18 H19 N3 O3 S1 RESIDUE BRM 8 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO1 CONECT C2 4 C1 BR2 H21 H22 CONECT BR2 1 C2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O2 END HET BRM 8 HETNAM BRM 2-BROMOACETYL GROUP FORMUL BRM C2 H3 Br1 O2 RESIDUE BRN 36 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 NA NB CONECT NA 2 C7 HA CONECT NB 3 C7 HB1 HB2 CONECT N1 3 C1 N HN1 CONECT N 2 N1 N1' CONECT N1' 2 N C1' CONECT C1' 3 N1' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C4' NA' NB' CONECT NA' 2 C7' HA' CONECT NB' 3 C7' HB'1 HB'2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 NA CONECT HB1 1 NB CONECT HB2 1 NB CONECT HN1 1 N1 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HA' 1 NA' CONECT HB'1 1 NB' CONECT HB'2 1 NB' END HET BRN 36 HETSYN BRN DIMINAZINE ACETURATE; 1,3-TRIS-(4'AMIDINOPHENYL)TRIAZIN HETSYN 2 BRN E HETNAM BRN BERENIL FORMUL BRN C14 H15 N7 RESIDUE BRO 1 END HET BRO 1 HETNAM BRO BROMO GROUP FORMUL BRO Br1 RESIDUE BRP 10 CONECT C1 3 C2 H11 H12 CONECT C2 3 C1 C3 BR CONECT C3 4 C2 O H31 H32 CONECT BR 1 C2 CONECT O 2 C3 H CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H 1 O END HET BRP 10 HETNAM BRP 2-BROMO-2-PROPENE-1-OL FORMUL BRP C3 H5 Br1 O1 RESIDUE BRQ 35 CONECT CAL 3 CAS CAT HAL CONECT CAS 3 CAL CL CAF CONECT CL 1 CAS CONECT CAF 3 CAS CAE HAF CONECT CAE 3 CAF CAI HAE CONECT CAI 3 CAE CAT HAI CONECT CAT 3 CAL CAI NAN CONECT NAN 3 CAT CAV HAN CONECT CAV 3 NAN SAO NAM CONECT SAO 2 CAV CAW CONECT NAM 3 CAV CAR HAM CONECT CAR 3 NAM NAA CAW CONECT NAA 3 CAR H1 H2 CONECT CAW 3 SAO CAR CAP CONECT CAP 3 CAW OAB CAU CONECT OAB 1 CAP CONECT CAU 3 CAP CAJ CAK CONECT CAJ 3 CAU CAG HAJ CONECT CAG 3 CAJ CAQ HAG CONECT CAQ 3 CAG F CAH CONECT F 1 CAQ CONECT CAH 3 CAQ CAK HAH CONECT CAK 3 CAU CAH HAK CONECT HAL 1 CAL CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAM 1 NAM CONECT H1 1 NAA CONECT H2 1 NAA CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAN 1 NAN END HET BRQ 35 HETNAM BRQ {[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOR HETNAM 2 BRQ OPHENYL)METHANONE FORMUL BRQ C16 H12 Cl1 F1 N3 O1 S1 1+ RESIDUE BRR 28 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C11 C5 H6 CONECT C11 3 C6 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H13 CONECT C5 4 C6 N3 H51 H52 CONECT N3 3 C5 C2 O4 CONECT C2 3 N3 O1 H2 CONECT O1 1 C2 CONECT O4 2 N3 HO4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H13 1 O13 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H2 1 C2 CONECT HO4 1 O4 END HET BRR 28 HETNAM BRR (2R)-2-{[FORMYL(HYDROXY)AMINO]METHYL}HEXANOIC ACID FORMUL BRR C8 H15 N1 O4 RESIDUE BRS 33 CONECT N1 3 O2 O3 C12 CONECT O2 1 N1 CONECT O3 1 N1 CONECT N4 3 O5 O6 C8 CONECT O5 1 N4 CONECT O6 1 N4 CONECT C7 3 C8 C12 HC7 CONECT C8 3 N4 C7 C9 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 C21 CONECT C11 3 C10 C12 O13 CONECT C12 3 N1 C7 C11 CONECT O13 2 C11 HO13 CONECT C14 3 C15 C19 HC14 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 HC16 CONECT C17 3 C16 C18 HC17 CONECT C18 3 C17 C19 CL20 CONECT C19 3 C14 C18 HC19 CONECT CL20 1 C18 CONECT C21 4 C10 C15 C22 HC21 CONECT C22 4 C21 H221 H222 H223 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT HO13 1 O13 CONECT HC14 1 C14 CONECT HC16 1 C16 CONECT HC17 1 C17 CONECT HC19 1 C19 CONECT HC21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET BRS 33 HETSYN BRS DNP-19 HETNAM BRS 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL FORMUL BRS C14 H11 Cl1 N2 O5 RESIDUE BRT 15 CONECT C2 3 N3 C1 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 BR C6 CONECT BR 1 C5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 3 C1 O9 N8 CONECT O9 1 C7 CONECT N8 3 C7 H8N1 H8N2 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8N1 1 N8 CONECT H8N2 1 N8 END HET BRT 15 HETNAM BRT 5-BROMONICOTINAMIDE FORMUL BRT C6 H5 Br1 N2 O1 RESIDUE BRU 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT BR 1 C5 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET BRU 33 HETNAM BRU 5-BROMO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL BRU C9 H12 Br1 N2 O8 P1 RESIDUE BRV 20 CONECT C10 3 C3 O11 O12 CONECT C7 3 C1 O8 O9 CONECT C5 3 C4 N13 C6 CONECT C4 3 C5 C3 BR2 CONECT C3 3 C10 C4 C2 CONECT C2 3 C3 BR1 C1 CONECT N13 3 C5 HN13 HN1A CONECT BR1 1 C2 CONECT BR2 1 C4 CONECT BR3 1 C6 CONECT C1 3 C7 C2 C6 CONECT C6 3 C5 BR3 C1 CONECT O8 2 C7 HO8 CONECT O9 1 C7 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT HO8 1 O8 CONECT HO12 1 O12 END HET BRV 20 HETSYN BRV 5-Amino-2,4,6-tribromoisophthalic acid HETNAM BRV 5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid FORMUL BRV C8 H4 Br3 N1 O4 RESIDUE BRW 32 CONECT C1 3 C2 C3 C11 CONECT C2 3 C1 C13 N24 CONECT C3 3 C1 N4 C5 CONECT N4 3 C3 C13 H4 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C1 C9 H11 CONECT C13 3 C2 N4 C14 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 N16 O23 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 C18 C19 CONECT C18 3 C14 C17 C22 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 BR21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 H22 CONECT O23 1 C15 CONECT N24 2 C2 O39 CONECT O39 2 N24 H39 CONECT BR21 1 C20 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H39 1 O39 END HET BRW 32 HETSYN BRW (3E)-6'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-OXIME HETNAM BRW 6-BROMOINDIRUBIN-3'-OXIME FORMUL BRW C16 H10 Br1 N3 O2 RESIDUE BRX 32 CONECT O2 1 C2 CONECT C2 3 O2 N2 C1 CONECT N2 3 C2 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O4 H41C H42C CONECT O4 2 C4 H4 CONECT C5 4 C3 O5 C6 H5 CONECT O5 2 C5 HA CONECT C6 3 C5 C11 C7 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N9 C8 CONECT N9 3 C9 O9B O9A CONECT O9B 1 N9 CONECT O9A 1 N9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT C1 4 C2 BR1 BR2 H1 CONECT BR1 1 C1 CONECT BR2 1 C1 CONECT H2 1 N2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H5 1 C5 CONECT H4 1 O4 CONECT HA 1 O5 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H8 1 C8 END HET BRX 32 HETNAM BRX BROMAMPHENICOL FORMUL BRX C11 H12 Br2 N2 O5 RESIDUE BRY 30 CONECT C1 3 C2 C3 C11 CONECT C2 3 C1 C13 O1 CONECT C3 3 C1 N4 C5 CONECT N4 3 C3 C13 H4 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C1 C9 H11 CONECT C13 3 C2 N4 C14 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 N16 O23 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 C18 C19 CONECT C18 3 C14 C17 C22 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 BR1 CONECT C22 3 C18 C21 H22 CONECT O23 1 C15 CONECT O1 1 C2 CONECT BR1 1 C21 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 END HET BRY 30 HETNAM BRY (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIAT HETNAM 2 BRY E FORMUL BRY C16 H9 Br1 N2 O2 RESIDUE BRZ 45 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 O11 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 3 O7 C9 O14 CONECT C9 3 C8 C10 C15 CONECT C10 3 C1 C9 HC10 CONECT O11 2 C4 C12 CONECT C12 4 O11 C13 C20 HC12 CONECT C13 4 C3 C12 HC11 HC1A CONECT O14 1 C8 CONECT C15 4 C9 C16 C17 C18 CONECT C16 4 C15 HC61 HC62 HC63 CONECT C17 4 C15 HC71 HC72 HC73 CONECT C18 3 C15 C19 HC18 CONECT C19 3 C18 HC91 HC92 CONECT C20 4 C12 O21 C22 C23 CONECT O21 2 C20 HO21 CONECT C22 4 C20 HC21 HC22 HC23 CONECT C23 4 C20 HC31 HC32 HC33 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC10 1 C10 CONECT HC12 1 C12 CONECT HC11 1 C13 CONECT HC1A 1 C13 CONECT HC61 1 C16 CONECT HC62 1 C16 CONECT HC63 1 C16 CONECT HC71 1 C17 CONECT HC72 1 C17 CONECT HC73 1 C17 CONECT HC18 1 C18 CONECT HC91 1 C19 CONECT HC92 1 C19 CONECT HO21 1 O21 CONECT HC21 1 C22 CONECT HC22 1 C22 CONECT HC23 1 C22 CONECT HC31 1 C23 CONECT HC32 1 C23 CONECT HC33 1 C23 END HET BRZ 45 HETNAM BRZ 6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3-D HETNAM 2 BRZ IHYDRO-7H-FURO[3,2-G]CHROMEN-7-ONE FORMUL BRZ C19 H22 O4 RESIDUE BS1 56 CONECT C17 4 N1 H171 H172 H173 CONECT N1 4 C17 C16 C3 C2 CONECT C16 4 N1 H161 H162 H163 CONECT C3 4 N1 C12 C8 H3 CONECT C12 4 C3 C13 H121 H122 CONECT C13 4 C12 C2 H131 H132 CONECT C2 4 N1 C13 C7 H2 CONECT C8 4 C3 C6 H81C H82C CONECT C6 4 C8 C7 O1 H6 CONECT C7 4 C2 C6 H71C H72C CONECT O1 2 C6 C1 CONECT C1 4 O1 C5 C4 H1 CONECT C5 3 C1 C19 C9 CONECT C19 3 C5 C23 H19 CONECT C23 3 C19 C26 H23 CONECT C26 3 C23 C21 H26 CONECT C21 3 C26 C9 H21 CONECT C9 3 C5 C21 C15 CONECT C15 4 C9 C14 H151 H152 CONECT C14 4 C15 C10 H141 H142 CONECT C10 3 C14 C22 C4 CONECT C22 3 C10 C25 H22 CONECT C25 3 C22 C24 H25 CONECT C24 3 C25 C18 H24 CONECT C18 3 C24 C4 H18 CONECT C4 3 C1 C10 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H18 1 C18 END HET BS1 56 HETNAM BS1 (3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YL HETNAM 2 BS1 OXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE FORMUL BS1 C24 H30 N1 O1 1+ RESIDUE BS2 63 CONECT CAY 3 CAL CAW CBD CONECT CAL 3 CAY CAF HAL CONECT CAF 3 CAL CAD HAF CONECT CAD 3 CAF CAJ HAD CONECT CAJ 3 CAD CAW HAJ CONECT CAW 3 CAY CAJ CAN CONECT CAN 4 CAW CAO HAN1 HAN2 CONECT CAO 4 CAN CAX HAO1 HAO2 CONECT CAX 3 CAO CAK CAZ CONECT CAK 3 CAX CAE HAK CONECT CAE 3 CAK CAG HAE CONECT CAG 3 CAE CAM HAG CONECT CAM 3 CAG CAZ HAM CONECT CAZ 3 CAX CAM CBD CONECT CBD 4 CAY CAZ OAU HBD CONECT OAU 2 CBD CBA CONECT CBA 4 OAU CAT CAS HBA CONECT CAT 4 CBA CBC HAT1 HAT2 CONECT CAS 4 CBA CBB HAS1 HAS2 CONECT CBB 4 CAS CAP NBE HBB CONECT CAP 4 CBB CAQ HAP1 HAP2 CONECT CAQ 4 CAP CBC HAQ1 HAQ2 CONECT CBC 4 CAT CAQ NBE HBC CONECT NBE 4 CBB CBC CAR HBE CONECT CAR 4 NBE CAV HAR1 HAR2 CONECT CAV 3 CAR CAH CAI CONECT CAH 3 CAV CAB HAH CONECT CAB 3 CAH CAA HAB CONECT CAA 3 CAB CAC HAA CONECT CAC 3 CAA CAI HAC CONECT CAI 3 CAV CAC HAI CONECT HAL 1 CAL CONECT HBD 1 CBD CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAJ 1 CAJ CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAK 1 CAK CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAM 1 CAM CONECT HBA 1 CBA CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBC 1 CBC CONECT HBB 1 CBB CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAC 1 CAC CONECT HBE 1 NBE END HET BS2 63 HETNAM BS2 (3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DIHYDRO-5H-DIBENZO[A, HETNAM 2 BS2 D][7]ANNULEN-5-YLOXY)-8-AZONIABICYCLO[3.2.1]OCTANE FORMUL BS2 C29 H32 N1 O1 1+ RESIDUE BS3 1 END HET BS3 1 HETNAM BS3 Bismuth(III) ION FORMUL BS3 Bi1 3+ RESIDUE BS4 31 CONECT NAA 3 CAP HNAA HNAB CONECT OAB 1 CAO CONECT OAC 1 SAS CONECT OAD 1 SAS CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAQ HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 3 CAL CAP HAJ CONECT CAK 3 CAM CAP HAK CONECT CAL 3 CAJ CAR HAL CONECT CAM 3 CAK CAR HAM CONECT NAN 3 CAO SAS HNAN CONECT CAO 3 OAB NAN CAQ CONECT CAP 3 NAA CAJ CAK CONECT CAQ 3 CAH CAI CAO CONECT CAR 3 CAL CAM SAS CONECT SAS 4 OAC OAD NAN CAR CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HNAN 1 NAN END HET BS4 31 HETNAM BS4 N-[(4-aminophenyl)sulfonyl]benzamide FORMUL BS4 C13 H12 N2 O3 S1 RESIDUE BS5 67 CONECT S 4 N5' NBB OP1 OP2 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT N1B 3 C3B C5B HN1B CONECT S1B 2 C2B C6B CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2B 4 S1B C4B C7B H2B CONECT N2B 3 C3B C4B HN2B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3B 3 N1B N2B O3B CONECT O3B 1 C3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4B 4 C2B N2B C5B H4B CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 S C5' HN5' CONECT C5B 4 N1B C4B C6B H5B CONECT C6B 4 S1B C5B H6B H6BA CONECT C7B 4 C2B C8B H7B H7BA CONECT C8B 4 C7B C9B H8B H8BA CONECT C9B 4 C8B CAB H9B H9BA CONECT CAB 4 C9B CBB HAB HABA CONECT CBB 3 CAB NBB OCB CONECT NBB 3 S CBB HNBB CONECT OCB 1 CBB CONECT OP1 1 S CONECT OP2 1 S CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HN1B 1 N1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2B 1 C2B CONECT HN2B 1 N2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN5' 1 N5' CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT H7B 1 C7B CONECT H7BA 1 C7B CONECT H8B 1 C8B CONECT H8BA 1 C8B CONECT H9B 1 C9B CONECT H9BA 1 C9B CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HNBB 1 NBB END HET BS5 67 HETNAM BS5 5'-deoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno HETNAM 2 BS5 [3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosin HETNAM 3 BS5 e FORMUL BS5 C20 H29 N9 O7 S2 RESIDUE BSA 26 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 S8 C10 H71 H72 CONECT S8 4 C7 O11 O12 O15 CONECT N9 3 C10 C13 HN9 CONECT C10 4 C7 N9 H101 H102 CONECT O11 2 S8 H11 CONECT O12 1 S8 CONECT C13 3 C1 N9 O14 CONECT O14 1 C13 CONECT O15 1 S8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 O11 END HET BSA 26 HETNAM BSA 2-(BENZOYLAMINO)ETHANESULFONIC ACID FORMUL BSA C9 H11 N1 O4 S1 RESIDUE BSB 34 CONECT C01 3 C02 C06 H01C CONECT C02 3 C01 C03 H02C CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H04C CONECT C05 3 C04 C06 H05C CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09N CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HNP1 HNP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H16C CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C18 C20 H19C CONECT C20 3 C15 C19 H20C CONECT H01C 1 C01 CONECT H02C 1 C02 CONECT H04C 1 C04 CONECT H05C 1 C05 CONECT H09N 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNP1 1 NP2 CONECT HNP2 1 NP2 CONECT H16C 1 C16 CONECT H17C 1 C17 CONECT H18C 1 C18 CONECT H19C 1 C19 CONECT H20C 1 C20 END HET BSB 34 HETNAM BSB N-BENZYL-4-SULFAMOYL-BENZAMIDE FORMUL BSB C14 H14 N2 O3 S1 RESIDUE BSC 34 CONECT CAB 4 CAC HAB1 HAB2 HAB3 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD SAF HAE1 HAE2 CONECT NAA 3 SAF HAA1 HAA2 CONECT OAG 1 SAF CONECT CAH 4 SAF CB HAH1 HAH2 CONECT CB 4 CAH CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA HN1 HN2 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HSAF 1 SAF CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N END HET BSC 34 HETSYN BSC L-BUTHIONINE-[S,R]-SULFOXIMINE HETNAM BSC (S)-2-AMINO-4-(AMINO-BUTYLHYDROSULFINYL)BUTANOIC ACID FORMUL BSC C8 H20 N2 O3 S1 RESIDUE BSD 89 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 C16 C18 N21 H17 CONECT C18 4 C17 H181 H182 H183 CONECT N21 3 C17 C21 H21 CONECT C21 3 N21 O21 C23 CONECT O21 1 C21 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N22 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C22 CONECT C28 3 C23 C27 H28 CONECT N22 3 C25 C29 S2 CONECT C29 4 N22 H291 H292 H293 CONECT S2 4 N22 O23 O24 C20 CONECT O23 1 S2 CONECT O24 1 S2 CONECT C20 4 S2 H201 H202 H203 CONECT C22 3 C27 O22 N3 CONECT O22 1 C22 CONECT N3 3 C22 C31 H3 CONECT C31 4 N3 C32 C39 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C39 4 C31 O3 C30 H39 CONECT O3 2 C39 HA CONECT C30 4 C39 N4 H301 H302 CONECT N4 3 C30 C41 H4 CONECT C41 4 N4 C42 H411 H412 CONECT C42 3 C41 C43 C47 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 O4 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT O4 2 C44 C48 CONECT C48 4 O4 H481 H482 H483 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H21 1 N21 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H3 1 N3 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H39 1 C39 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HA 1 O3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H4 1 N4 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H43 1 C43 CONECT H47 1 C47 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET BSD 89 HETNAM BSD N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino HETNAM 2 BSD ]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phe HETNAM 3 BSD nylethyl]benzene-1,3-dicarboxamide FORMUL BSD C36 H42 N4 O6 S1 RESIDUE BSE 17 CONECT N 3 CC H H2 CONECT CC 4 N CA HC1 HC2 CONECT CA 4 CC C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HC1 1 CC CONECT HC2 1 CC CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 OG CONECT HXT 1 OXT END HET BSE 17 HETNAM BSE BETA-3-SERINE FORMUL BSE C4 H9 N1 O3 RESIDUE BSF 27 CONECT OAA 1 SAP CONECT OAB 1 SAP CONECT OAC 2 BOR H11 CONECT OAD 2 BOR H12 CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAJ HAH CONECT CAI 3 CAG CAN HAI CONECT CAJ 3 CAH CAN HAJ CONECT CAK 4 NAM BOR HAK HAKA CONECT CAL 4 CAN SAP HAL HALA CONECT NAM 3 CAK SAP HNAM CONECT CAN 3 CAI CAJ CAL CONECT SAP 4 OAA OAB CAL NAM CONECT BOR 3 OAC OAD CAK CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAM 1 NAM CONECT H11 1 OAC CONECT H12 1 OAD END HET BSF 27 HETNAM BSF {[(benzylsulfonyl)amino]methyl}boronic acid FORMUL BSF C8 H12 B1 N1 O4 S1 RESIDUE BSG 30 CONECT OAA 2 CAO H10 CONECT OAB 1 SAS CONECT OAC 1 SAS CONECT OAD 1 CAO CONECT OAE 2 BOR H11 CONECT OAF 2 BOR H12 CONECT CAH 3 CAJ CAP HAH CONECT CAI 3 CAK CAP HAI CONECT CAJ 3 CAH CAQ HAJ CONECT CAK 3 CAI CAQ HAK CONECT CAL 4 NAN BOR HAL HALA CONECT CAM 4 CAP SAS HAM HAMA CONECT NAN 3 CAL SAS HNAN CONECT CAO 3 OAA OAD CAQ CONECT CAP 3 CAH CAI CAM CONECT CAQ 3 CAJ CAK CAO CONECT SAS 4 OAB OAC CAM NAN CONECT BOR 3 OAE OAF CAL CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAN 1 NAN CONECT H10 1 OAA CONECT H11 1 OAE CONECT H12 1 OAF END HET BSG 30 HETNAM BSG 4-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic HETNAM 2 BSG acid FORMUL BSG C9 H12 B1 N1 O6 S1 RESIDUE BSH 43 CONECT OAA 2 CAT H16 CONECT OAB 1 SAZ CONECT OAC 1 SAZ CONECT OAD 1 CAT CONECT OAE 2 BOR H17 CONECT OAF 2 BOR H18 CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAL HAI CONECT CAJ 3 CAH CAM HAJ CONECT CAK 3 CAN CAO HAK CONECT CAL 3 CAI CAU HAL CONECT CAM 3 CAJ CAU HAM CONECT CAN 3 CAK CAV HAN CONECT CAO 3 CAK CAW HAO CONECT CAP 3 CAV CAW HAP CONECT CAQ 4 CAV CAX HAQ HAQA CONECT CAR 4 CAU SAZ HAR HARA CONECT NAS 3 CAX SAZ HNAS CONECT CAT 3 OAA OAD CAW CONECT CAU 3 CAL CAM CAR CONECT CAV 3 CAN CAP CAQ CONECT CAW 3 CAO CAP CAT CONECT CAX 4 CAQ NAS BOR HAX CONECT SAZ 4 OAB OAC CAR NAS CONECT BOR 3 OAE OAF CAX CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HAX 1 CAX CONECT H16 1 OAA CONECT H17 1 OAE CONECT H18 1 OAF END HET BSH 43 HETNAM BSH 3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)e HETNAM 2 BSH thyl]benzoic acid FORMUL BSH C16 H18 B1 N1 O6 S1 RESIDUE BSI 47 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C7 C4 CONECT C7 4 C3 N8 HC71 HC72 CONECT C9 4 C10 N8 C43 HC9 CONECT C10 4 C9 C4 HC01 HC02 CONECT C16 3 C21 S15 C17 CONECT C19 3 C20 C22 C18 CONECT C20 3 C19 C21 HC20 CONECT C21 3 C16 C20 HC21 CONECT C22 3 C19 C27 C23 CONECT C24 3 C23 C25 HC24 CONECT C27 3 C22 C26 HC27 CONECT O28 1 S15 CONECT C4 3 C3 C10 C5 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT N8 3 C7 C9 S15 CONECT S15 4 C16 O28 N8 O29 CONECT C17 3 C16 C18 HC17 CONECT C18 3 C19 C17 HC18 CONECT C23 3 C22 C24 HC23 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C27 C25 HC26 CONECT O29 1 S15 CONECT C43 3 C9 O45 O46 CONECT O45 1 C43 CONECT O46 2 C43 HO46 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT HC02 1 C10 CONECT HC20 1 C20 CONECT HC21 1 C21 CONECT HC24 1 C24 CONECT HC27 1 C27 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT HC23 1 C23 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT HO46 1 O46 END HET BSI 47 HETNAM BSI 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE HETNAM 2 BSI -3-CARBOXYLIC ACID FORMUL BSI C22 H19 N1 O4 S1 RESIDUE BSJ 136 CONECT O56 2 C66 H56 CONECT C66 4 O56 C65 C61 H66 CONECT C65 4 C66 O55 C64 H65 CONECT O55 2 C65 H55 CONECT C64 4 C65 N53 C63 H64 CONECT N53 3 C64 H531 H532 CONECT C63 4 C64 C62 H631 H632 CONECT C62 4 C63 N52 C61 H62 CONECT N52 3 C62 H521 H522 CONECT C61 4 C66 C62 O54 H61 CONECT O54 2 C61 C60 CONECT C60 4 O54 O53 C55 H60 CONECT O53 2 C60 C59 CONECT C55 4 C60 N50 C56 HA CONECT N50 3 C55 H501 H502 CONECT C56 4 C55 O51 C57 HB CONECT O51 2 C56 H51 CONECT C57 4 C56 O52 C59 H57 CONECT O52 2 C57 H52 CONECT C59 4 O53 C57 C58 H59 CONECT C58 4 C59 N51 H581 H582 CONECT N51 3 C58 C54 HC CONECT C54 3 N51 O57 C53 CONECT O57 1 C54 CONECT C53 4 C54 C52 HA1 HB2 CONECT C52 4 C53 S1 HB1 HC2 CONECT S1 2 C52 C51 CONECT C51 4 S1 C50 H511 H512 CONECT C50 3 C51 N49 H50 CONECT N49 2 C50 C49 CONECT C49 3 N49 O49 C48 CONECT O49 1 C49 CONECT C48 4 C49 C47 H481 H482 CONECT C47 4 C48 N46 H471 H472 CONECT N46 3 C47 C46 H46 CONECT C46 3 N46 O46 C45 CONECT O46 1 C46 CONECT C45 4 C46 O45 C42 H45 CONECT O45 2 C45 HD CONECT C42 4 C45 C43 C44 C41 CONECT C43 4 C42 H431 H432 H433 CONECT C44 4 C42 H441 H442 H443 CONECT C41 4 C42 O33 H411 H412 CONECT O33 2 C41 P3 CONECT P3 4 O33 O31 O32 O24 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O24 2 P3 P2 CONECT P2 4 O24 O22 O23 O21 CONECT O22 1 P2 CONECT O23 2 P2 H23 CONECT O21 2 P2 C15 CONECT C15 4 O21 C14 H151 H152 CONECT C14 4 C15 O17 C13 H14 CONECT O17 2 C14 C11 CONECT C13 4 C14 O13 C12 H13 CONECT O13 2 C13 P1 CONECT P1 4 O13 O16 O14 O15 CONECT O16 2 P1 H16 CONECT O14 2 P1 HE CONECT O15 1 P1 CONECT C12 4 C13 O12 C11 H12 CONECT O12 2 C12 HF CONECT C11 4 O17 C12 N1 H11 CONECT N1 3 C11 C1 C5 CONECT C1 3 N1 N2 H1 CONECT N2 2 C1 C2 CONECT C2 3 N2 C5 C3 CONECT C5 3 N1 C2 N5 CONECT N5 2 C5 C4 CONECT C4 3 N5 N4 H4 CONECT N4 2 C4 C3 CONECT C3 3 C2 N4 N3 CONECT N3 3 C3 H3N1 H3N2 CONECT H56 1 O56 CONECT H66 1 C66 CONECT H65 1 C65 CONECT H61 1 C61 CONECT H55 1 O55 CONECT H64 1 C64 CONECT H531 1 N53 CONECT H532 1 N53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H62 1 C62 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H60 1 C60 CONECT HA 1 C55 CONECT H59 1 C59 CONECT H501 1 N50 CONECT H502 1 N50 CONECT HB 1 C56 CONECT H51 1 O51 CONECT H57 1 C57 CONECT H52 1 O52 CONECT H581 1 C58 CONECT H582 1 C58 CONECT HC 1 N51 CONECT HA1 1 C53 CONECT HB2 1 C53 CONECT HB1 1 C52 CONECT HC2 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H50 1 C50 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H46 1 N46 CONECT H45 1 C45 CONECT HD 1 O45 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H32 1 O32 CONECT H23 1 O23 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 O16 CONECT HE 1 O14 CONECT HF 1 O12 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H3N1 1 N3 CONECT H3N2 1 N3 END HET BSJ 136 HETNAM BSJ (3R,9Z)-17-[(2R,3S,4R,5R,6R)-5-amino-6-{[(1R,2R,3S,4R,6 HETNAM 2 BSJ S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-3,4-dihydro HETNAM 3 BSJ xytetrahydro-2H-pyran-2-yl]-3-hydroxy-2,2-dimethyl-4,8, HETNAM 4 BSJ 15-trioxo-12-thia-5,9,16-triazaheptadec-9-en-1-yl [(2R, HETNAM 5 BSJ 3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosph HETNAM 6 BSJ onooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphospha HETNAM 7 BSJ te FORMUL BSJ C36 H62 N11 O23 P3 S1 RESIDUE BSM 45 CONECT C22 4 O21 H221 H222 H223 CONECT O21 2 C22 C18 CONECT C18 3 O21 C19 C17 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C7 H20 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C7 H16 CONECT C7 3 C20 C16 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C8 N1 CONECT C8 3 C2 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C26 H10 CONECT C26 4 N10 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT N1 2 C2 N5 CONECT N5 3 N1 C4 H5 CONECT C4 3 C3 N5 C6 CONECT C6 3 C4 C11 C15 CONECT C11 3 C6 C12 H11 CONECT C12 3 C11 CL25 C13 CONECT CL25 1 C12 CONECT C13 3 C12 O24 C14 CONECT O24 2 C13 H24 CONECT C14 3 C13 C15 H14 CONECT C15 3 C6 C14 O23 CONECT O23 2 C15 H23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H10 1 N10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H24 1 O24 CONECT H14 1 C14 CONECT H23 1 O23 END HET BSM 45 HETNAM BSM 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPH HETNAM 2 BSM ENYL)-1H-PYRAZOLE-3-CARBOXAMIDE FORMUL BSM C19 H18 Cl1 N3 O4 RESIDUE BSO 33 CONECT C11 3 O11 O12 C10 CONECT O11 2 C11 H11 CONECT O12 1 C11 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 H8C1 H8C2 CONECT C7 4 C8 C2 H7C1 H7C2 CONECT C2 4 C7 S1 C4 H2 CONECT S1 3 C2 C6 O10 CONECT C6 4 S1 C5 H6C1 H6C2 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C3 H1 CONECT C3 3 N1 O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C4 HA CONECT C4 4 C2 C5 N2 H4 CONECT O10 1 S1 CONECT H11 1 O11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H2 1 C2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H1 1 N1 CONECT HA 1 N2 CONECT H4 1 C4 END HET BSO 33 HETSYN BSO 5-[(3AR,4R,6AS)-5-OXIDO-2-OXOHEXAHYDRO-1H-THIENO[3,4-D] HETSYN 2 BSO IMIDAZOL-4-YL]PENTANOIC ACID HETNAM BSO BIOTIN-D-SULFOXIDE FORMUL BSO C10 H16 N2 O4 S1 RESIDUE BSP 44 CONECT C5 3 C4 C6 BR5 CONECT C4 3 C5 C3 BR4 CONECT C3 3 C4 C8 C2 CONECT C8 3 C3 C7 C9 CONECT C7 3 C8 C6 BR7 CONECT C6 3 C5 C7 BR6 CONECT BR6 1 C6 CONECT BR7 1 C7 CONECT BR5 1 C5 CONECT BR4 1 C4 CONECT C9 3 C8 O1 O9 CONECT O1 2 C9 C2 CONECT O9 1 C9 CONECT C2 4 C3 O1 C1' C1B CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' S1' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O4' 2 C4' H4' CONECT S1' 4 C3' OS1 OS2 OS3 CONECT OS1 1 S1' CONECT OS2 1 S1' CONECT OS3 1 S1' CONECT C1B 3 C2 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B S1B CONECT C4B 3 C3B C5B O4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT O4B 2 C4B H4B CONECT S1B 4 C3B OSA OSB OSC CONECT OSA 1 S1B CONECT OSB 1 S1B CONECT OSC 1 S1B CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H4' 1 O4' CONECT H2B 1 C2B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4B 1 O4B END HET BSP 44 HETSYN BSP BROMOSULFALEIN HETNAM BSP 3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDE HETNAM 2 BSP NE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION FORMUL BSP C20 H8 Br4 O10 S2 2- RESIDUE BST 59 CONECT O4 2 C6' HO4 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 N4 O6 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 4 C3' C5' N6 H4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT O3 1 C6' CONECT C6' 3 O4 C5' O3 CONECT N6 3 C4' C7 HN6 CONECT C7 3 N6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N9 C10 H9 CONECT N9 3 C9 HN91 HN92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C14 CONECT C13 4 N12 H131 H132 H133 CONECT C14 3 N12 N14 N15 CONECT N14 2 C14 H14 CONECT N15 3 C14 H151 H152 CONECT N4 3 C4 HN41 HN42 CONECT O6 2 C4 HO6 CONECT HO4 1 O4 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HN6 1 N6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 N14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO6 1 O6 END HET BST 59 HETSYN BST TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S HETNAM BST 6-(4-AMINO-4-HYDROXY-2-OXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-Y HETNAM 2 BST L)-3-[3-AMINO-5-(N-METHYL-GUANIDINO)-PENT ANOYLAMINO]-3 HETNAM 3 BST ,6-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID FORMUL BST C17 H28 N8 O6 RESIDUE BSU 28 CONECT N7 3 C8 C5 H22 CONECT C8 3 N7 N9 O11 CONECT N9 3 C8 C10 H23 CONECT O11 1 C8 CONECT C5 3 N7 C4 C6 CONECT C4 3 C5 C3 H41 CONECT C3 3 C4 C2 H31 CONECT C2 3 C3 C1 H21 CONECT C1 3 C2 C6 H11 CONECT C6 3 C5 C1 H61 CONECT C10 3 N9 C16 C12 CONECT C16 3 C10 C15 H161 CONECT C15 3 C16 C14 H151 CONECT C14 3 C15 C13 H141 CONECT C13 3 C14 C12 H131 CONECT C12 3 C10 C13 H121 CONECT H22 1 N7 CONECT H23 1 N9 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H21 1 C2 CONECT H11 1 C1 CONECT H61 1 C6 CONECT H161 1 C16 CONECT H151 1 C15 CONECT H141 1 C14 CONECT H131 1 C13 CONECT H121 1 C12 END HET BSU 28 HETSYN BSU DIPHENYLCARBAMIDE HETNAM BSU 1,3-DIPHENYLUREA FORMUL BSU C13 H12 N2 O1 RESIDUE BSY 5 CONECT O1 1 SE CONECT O2 2 SE H2 CONECT O3 1 SE CONECT SE 3 O1 O2 O3 CONECT H2 1 O2 END HET BSY 5 HETNAM BSY BISELENITE ION FORMUL BSY H1 O3 Se1 1- RESIDUE BSZ 20 CONECT S 4 CG OB1 OB2 OXT CONECT CL 1 CE2 CONECT CG 3 S CD1 CD2 CONECT CH 4 OH HH HHA HHB CONECT OH 2 CH CZ CONECT CZ 3 OH CE1 CE2 CONECT OB1 1 S CONECT OB2 1 S CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CL CZ CD2 CONECT OXT 2 S HXT CONECT HH 1 CH CONECT HHA 1 CH CONECT HHB 1 CH CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HXT 1 OXT END HET BSZ 20 HETNAM BSZ 3-chloro-4-methoxybenzenesulfonic acid FORMUL BSZ C7 H7 Cl1 O4 S1 RESIDUE BT1 74 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S1 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S1 2 C3 C8 CONECT C8 3 S1 C9 C10 CONECT C9 3 C4 C8 C7 CONECT C7 3 C9 C13 O1 CONECT C10 3 C8 C12 C20 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 C18 O2 CONECT C18 3 C16 C20 H18 CONECT C20 3 C10 C18 H20 CONECT O2 2 C16 C24 CONECT C24 4 O2 C34 H241 H242 CONECT C11 3 C13 C21 H11 CONECT C13 3 C7 C11 C15 CONECT C15 3 C13 N1 H15 CONECT N1 2 C15 C19 CONECT C19 3 N1 C21 O3 CONECT C21 3 C11 C19 H21 CONECT O3 2 C19 C25 CONECT C25 4 O3 C33 H251 H252 CONECT C17 4 C23 C27 H171 H172 CONECT C23 4 C17 C26 H231 H232 CONECT C26 4 C23 N2 H261 H262 CONECT N2 3 C26 C27 C33 CONECT C27 4 C17 N2 H271 H272 CONECT C22 4 N3 C30 H221 H222 CONECT N3 3 C22 C28 C34 CONECT C28 4 N3 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C22 C29 H301 H302 CONECT C33 4 C25 N2 H331 H332 CONECT C34 4 C24 N3 H341 H342 CONECT O1 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET BT1 74 HETNAM BT1 {2-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPH HETNAM 2 BT1 EN-3-YL}-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-METHANON HETNAM 3 BT1 E FORMUL BT1 C32 H35 N3 O3 S1 RESIDUE BT2 76 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S1 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S1 2 C3 C8 CONECT C8 3 S1 C9 C10 CONECT C9 3 C4 C8 C7 CONECT C7 4 C9 C13 H71 H72 CONECT C10 3 C8 C12 C20 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 C18 O2 CONECT C18 3 C16 C20 H18 CONECT C20 3 C10 C18 H20 CONECT O2 2 C16 C24 CONECT C24 4 O2 C34 H241 H242 CONECT C11 3 C13 C21 H11 CONECT C13 3 C7 C11 C15 CONECT C15 3 C13 C32 H15 CONECT C32 3 C15 C19 H32 CONECT C19 3 C32 C21 O3 CONECT C21 3 C11 C19 H21 CONECT O3 2 C19 C25 CONECT C25 4 O3 C33 H251 H252 CONECT C17 4 C23 C27 H171 H172 CONECT C23 4 C17 C26 H231 H232 CONECT C26 4 C23 N2 H261 H262 CONECT N2 3 C26 C27 C33 CONECT C27 4 C17 N2 H271 H272 CONECT C22 4 N3 C30 H221 H222 CONECT N3 3 C22 C28 C34 CONECT C28 4 N3 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C22 C29 H301 H302 CONECT C33 4 C25 N2 H331 H332 CONECT C34 4 C24 N3 H341 H342 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H32 1 C32 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET BT2 76 HETNAM BT2 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLID HETNAM 2 BT2 IN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHENE FORMUL BT2 C33 H38 N2 O2 S1 RESIDUE BT3 76 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S1 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S1 2 C3 C8 CONECT C8 3 S1 C9 C10 CONECT C9 3 C4 C8 C7 CONECT C7 4 C9 C13 H71 H72 CONECT C10 3 C8 C12 C20 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 N1 O2 CONECT N1 2 C16 C20 CONECT C20 3 C10 N1 H20 CONECT O2 2 C16 C24 CONECT C24 4 O2 C34 H241 H242 CONECT C11 3 C13 C21 H11 CONECT C13 3 C7 C11 C15 CONECT C15 3 C13 C32 H15 CONECT C32 3 C15 C19 H32 CONECT C19 3 C32 C21 O3 CONECT C21 3 C11 C19 H21 CONECT O3 2 C19 C25 CONECT C25 4 O3 C33 H251 H252 CONECT C17 4 C23 C27 H171 H172 CONECT C23 4 C17 C26 H231 H232 CONECT C26 4 C23 N2 H261 H262 CONECT N2 3 C26 C27 C33 CONECT C27 4 C17 N2 H271 H272 CONECT C22 4 N3 C30 H221 H222 CONECT N3 3 C22 C28 C34 CONECT C28 4 N3 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C22 C29 H301 H302 CONECT C33 4 C25 N2 H331 H332 CONECT C34 4 C24 N3 H341 H342 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H32 1 C32 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT HO1 1 O1 END HET BT3 76 HETNAM BT3 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLID HETNAM 2 BT3 IN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHEN-6-OL FORMUL BT3 C32 H37 N3 O3 S1 RESIDUE BT5 66 CONECT CBB 3 OBB OCB CAB CONECT OBB 2 CBB P CONECT OCB 1 CBB CONECT CAB 4 CBB C9B H101 H102 CONECT C9B 4 CAB C8B H9B1 H9B2 CONECT C8B 4 C9B C7B H8B1 H8B2 CONECT C7B 4 C8B C2B H7B1 H7B2 CONECT C2B 4 C7B S1B C4B H2B CONECT S1B 2 C2B C6B CONECT C6B 4 S1B C5B H6B1 H6B2 CONECT C5B 4 C6B N1B C4B H5B CONECT N1B 3 C5B C3B H1B CONECT C3B 3 N1B O3B N2B CONECT O3B 1 C3B CONECT N2B 3 C3B C4B H4 CONECT C4B 4 C2B C5B N2B H4B CONECT P 4 OBB OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H101 1 CAB CONECT H102 1 CAB CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H2B 1 C2B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B 1 C5B CONECT H1B 1 N1B CONECT H4 1 N2B CONECT H4B 1 C4B CONECT H2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 END HET BT5 66 HETNAM BT5 BIOTINYL-5-AMP FORMUL BT5 C20 H28 N7 O9 P1 S1 RESIDUE BT6 13 CONECT S1 2 C1 HS1 CONECT C1 3 S1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT HS1 1 S1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET BT6 13 HETNAM BT6 benzenethiol FORMUL BT6 C6 H6 S1 RESIDUE BT8 54 CONECT C10 4 C09 C11 H10 H10A CONECT C13 4 N08 C12 H13 H13A CONECT C15 4 C14 O16 H15 H15A CONECT C17 3 C22 O16 C18 CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 O23 CONECT C22 3 C17 C21 H22 CONECT C28 4 C27 H28 H28A H28B CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 N07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 N06 N08 CONECT N06 2 C05 N07 CONECT N07 2 C02 N06 CONECT N08 3 C13 C05 C09 CONECT C09 4 C10 N08 H09 H09A CONECT C11 4 C10 C12 C14 H11 CONECT C12 4 C13 C11 H12 H12A CONECT C14 4 C15 C11 H14 H14A CONECT O16 2 C15 C17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT O23 2 C21 N24 CONECT N24 2 O23 C25 CONECT C25 3 C20 N24 O26 CONECT O26 2 C25 C27 CONECT C27 4 C28 O26 H27 H27A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H27 1 C27 CONECT H27A 1 C27 END HET BT8 54 HETSYN BT8 BTA798 HETNAM BT8 3-ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl HETNAM 2 BT8 ]ethoxy}-1,2-benzoxazole FORMUL BT8 C21 H26 N4 O3 RESIDUE BT9 30 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N07 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 C14 CONECT N07 3 C04 C08 H5 CONECT C08 3 N07 C09 C13 CONECT C09 3 C08 C10 H6 CONECT C10 3 C09 C11 H7 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 H8 CONECT C13 3 C08 C12 H9 CONECT C14 3 C06 O15 O16 CONECT O15 2 C14 H10 CONECT O16 1 C14 CONECT C17 4 C11 F18 F19 F20 CONECT F18 1 C17 CONECT F19 1 C17 CONECT F20 1 C17 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C05 CONECT H5 1 N07 CONECT H6 1 C09 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 O15 END HET BT9 30 HETNAM BT9 3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid FORMUL BT9 C14 H10 F3 N1 O2 RESIDUE BTA 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG HD1 HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET BTA 19 HETNAM BTA 4-DEMETHYL-LEUCINE FORMUL BTA C5 H11 N1 O2 RESIDUE BTB 33 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 C4 N CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT C4 4 C2 O4 H41 H42 CONECT O4 2 C4 HO4 CONECT N 3 C2 C5 C7 CONECT C5 4 N C6 H51 H52 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 N C8 H71 H72 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 END HET BTB 33 HETSYN BTB BIS-TRIS BUFFER HETNAM BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE HETNAM 2 BTB -1,3-DIOL FORMUL BTB C8 H19 N1 O5 RESIDUE BTC 14 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET BTC 14 HETSYN BTC BIS-TRIS BUFFER HETNAM BTC CYSTEINE FORMUL BTC C3 H7 N1 O2 S1 RESIDUE BTD 35 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C55 CONECT C55 3 C5 C44 S11 CONECT C44 3 C55 C33 H44 CONECT C33 3 C44 C22 H33 CONECT C22 3 C33 S11 BR CONECT S11 2 C55 C22 CONECT BR 1 C22 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H44 1 C44 CONECT H33 1 C33 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET BTD 35 HETNAM BTD 5-BROMOTHIENYLDEOXYURIDINE FORMUL BTD C13 H13 Br1 N2 O5 S1 RESIDUE BTE 15 CONECT N10 3 C1 H1 H2 CONECT C1 3 N10 C6 C2 CONECT C6 3 C1 C5 H3 CONECT C5 3 C6 C4 H4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C4 N9 C2 CONECT N9 2 C3 S8 CONECT S8 2 N9 N7 CONECT N7 2 S8 C2 CONECT C2 3 C1 C3 N7 CONECT H1 1 N10 CONECT H2 1 N10 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C4 END HET BTE 15 HETNAM BTE 2,1,3-benzothiadiazol-4-amine FORMUL BTE C6 H5 N3 S1 RESIDUE BTF 66 CONECT C1 3 C2 C5 C26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N1 H3 CONECT N1 3 C3 C4 FE1 CONECT C4 3 N1 C5 C9 CONECT C5 3 C1 C4 H4 CONECT C6 3 C7 C10 H5 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C9 H6 CONECT C9 3 C4 C8 N2 CONECT N2 3 C9 C10 FE1 CONECT C10 3 C6 N2 H7 CONECT N3 1 C11 CONECT C11 2 FE1 N3 CONECT N4 1 C12 CONECT C12 2 FE1 N4 CONECT N5 1 C13 CONECT C13 2 FE1 N5 CONECT N6 1 C14 CONECT C14 2 FE1 N6 CONECT C15 4 C7 N7 H24 H25 CONECT C16 4 C17 C19 H26 H27 CONECT C17 4 C16 C18 H28 H29 CONECT C18 3 C17 N7 O1 CONECT C19 4 C16 C20 H30 H31 CONECT C20 4 C19 C21 H32 H33 CONECT C21 4 C20 C23 S1 H34 CONECT C22 4 C24 S1 H35 H36 CONECT C23 4 C21 C24 N9 H37 CONECT C24 4 C22 C23 N8 H38 CONECT C25 3 O2 N8 N9 CONECT N7 3 C15 C18 H39 CONECT O1 1 C18 CONECT O2 1 C25 CONECT N8 3 C24 C25 H40 CONECT N9 3 C23 C25 H41 CONECT S1 2 C21 C22 CONECT C26 4 C1 H251 H261 H271 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C17 CONECT H29 1 C17 CONECT H30 1 C19 CONECT H31 1 C19 CONECT H32 1 C20 CONECT H33 1 C20 CONECT H34 1 C21 CONECT H35 1 C22 CONECT H36 1 C22 CONECT H37 1 C23 CONECT H38 1 C24 CONECT H39 1 N7 CONECT H40 1 N8 CONECT H41 1 N9 CONECT H251 1 C26 CONECT H261 1 C26 CONECT H271 1 C26 END HET BTF 66 HETNAM BTF iron(II) tetracyano-5-(2-Oxo-hexahydro-thieno[3,4-d]imi HETNAM 2 BTF dazol-6-yl)-pentanoic acid (4'-methyl-[2,2']bipyridinyl HETNAM 3 BTF -4-ylmethyl)-amide FORMUL BTF C26 H27 Fe1 N9 O2 S1 RESIDUE BTH 72 CONECT O40 1 C25 CONECT C25 3 O40 N4 C24 CONECT N4 3 C25 C33 HN4 CONECT C33 4 N4 C34 C35 H33 CONECT C34 3 C33 O39 C31 CONECT O39 1 C34 CONECT C31 4 C34 H311 H312 H313 CONECT C35 4 C33 C15 H351 H352 CONECT C15 3 C35 O37 O36 CONECT O37 1 C15 CONECT O36 2 C15 H36 CONECT C24 4 C25 C26 C23 H24 CONECT C26 3 C24 S41 C27 CONECT S41 2 C26 C14 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C14 H28 CONECT C14 3 S41 C28 H14 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C9 H221 H222 CONECT C9 4 C22 C10 H91 H92 CONECT C10 4 C9 N3 H101 H102 CONECT N3 3 C10 C17 HN3 CONECT C17 3 N3 O38 C30 CONECT O38 1 C17 CONECT C30 3 C17 C32 C13 CONECT C32 3 C30 C19 H32 CONECT C19 3 C32 C11 H19 CONECT C13 3 C30 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C19 C12 N2 CONECT N2 3 C11 C20 HN2 CONECT C20 3 N2 N1 C16 CONECT N1 2 C20 C21 CONECT C16 3 C20 N5 H16 CONECT N5 2 C16 C29 CONECT C29 3 N5 C21 C7 CONECT C21 3 N1 C29 C6 CONECT C7 3 C29 C8 H7 CONECT C8 3 C7 C18 H8 CONECT C18 3 C8 C6 H18 CONECT C6 3 C21 C18 H6 CONECT HN4 1 N4 CONECT H33 1 C33 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 O36 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H14 1 C14 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN3 1 N3 CONECT H32 1 C32 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H6 1 C6 END HET BTH 72 HETNAM BTH 4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-TH HETNAM 2 BTH IOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID FORMUL BTH C30 H31 N5 O5 S1 RESIDUE BTI 31 CONECT C11 3 O11 C10 H11 CONECT O11 1 C11 CONECT C10 4 C11 C9 H102 H103 CONECT C9 4 C10 C8 H92 H93 CONECT C8 4 C9 C7 H82 H83 CONECT C7 4 C8 C2 H72 H73 CONECT C2 4 C7 S1 C4 H2 CONECT S1 2 C2 C6 CONECT C6 4 S1 C5 H62 H63 CONECT C5 4 C6 N3 C4 H5 CONECT N3 3 C5 C3 HN3 CONECT C3 3 N3 O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C2 C5 N2 H4 CONECT H11 1 C11 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2 1 C2 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HN2 1 N2 CONECT H4 1 C4 END HET BTI 31 HETNAM BTI 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTAN HETNAM 2 BTI AL FORMUL BTI C10 H16 N2 O2 S1 RESIDUE BTJ 139 CONECT C1 4 C2 H1 H1A H31 CONECT N1 3 C3 C4 HN1 CONECT O1 1 C3 CONECT C2 4 C1 C3 N5 H56 CONECT N2 3 C9 C10 HN2 CONECT O2 2 C5 C6 CONECT C3 3 N1 O1 C2 CONECT O3 2 C7 C8 CONECT C4 4 N1 C5 H4 H4A CONECT O4 1 C9 CONECT C5 4 O2 C4 H5 H5A CONECT N5 3 C2 C39 HN5 CONECT C6 4 O2 C7 H6 H6A CONECT N6 3 C41 HN6 HN6A CONECT C7 4 O3 C6 H7 H7A CONECT C8 4 O3 C9 H8 H8A CONECT C9 3 N2 O4 C8 CONECT O9 1 C39 CONECT C10 4 N2 C11 C25 H20 CONECT O10 2 C46 C49 CONECT C11 3 C10 N3 O6 CONECT O11 2 C40 HO11 CONECT C25 4 C10 C12 H571 H581 CONECT C39 3 N5 O9 C40 CONECT C40 4 O11 C39 C41 H40 CONECT C41 4 N6 C40 C42 H41 CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 C44 C48 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 O10 C45 C47 CONECT C47 3 C46 C48 H47 CONECT C48 3 C43 C47 H48 CONECT C49 4 O10 C50 H49 H49A CONECT C50 3 C49 C51 C55 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C50 C54 H55 CONECT N3 3 C11 C26 H46 CONECT O6 1 C11 CONECT C26 4 N3 C24 C27 H471 CONECT C24 3 C26 O7 N4 CONECT O7 1 C24 CONECT N4 3 C24 H481 H491 CONECT C27 4 C26 C28 H50 H511 CONECT C28 4 C27 C29 H521 H531 CONECT C29 4 C28 C30 H541 H551 CONECT C30 4 C29 N7 H561 H57 CONECT N7 3 C30 C32 H58 CONECT C32 3 N7 C31 O8 CONECT C31 4 C32 C33 H59 H60 CONECT C33 4 C31 C34 H61 H62 CONECT O8 1 C32 CONECT C34 4 C33 C35 H63 H64 CONECT C35 2 C34 C36 CONECT C36 2 C35 H65 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H31 1 C1 CONECT HN1 1 N1 CONECT H56 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H20 1 C10 CONECT HO11 1 O11 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H46 1 N3 CONECT H471 1 C26 CONECT H481 1 N4 CONECT H491 1 N4 CONECT H50 1 C27 CONECT H511 1 C27 CONECT H521 1 C28 CONECT H531 1 C28 CONECT H541 1 C29 CONECT H551 1 C29 CONECT H561 1 C30 CONECT H57 1 C30 CONECT H58 1 N7 CONECT H59 1 C31 CONECT H60 1 C31 CONECT H61 1 C33 CONECT H62 1 C33 CONECT H63 1 C34 CONECT H64 1 C34 CONECT H65 1 C36 CONECT C12 3 C25 C13 C17 CONECT C13 3 C12 C14 H591 CONECT C14 3 C13 C15 H601 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H611 CONECT C17 3 C12 C16 H621 CONECT C18 3 C15 C19 O5 CONECT C19 3 C18 C20 C37 CONECT C20 3 C19 C21 H631 CONECT C21 3 C20 C22 H641 CONECT C22 3 C21 C23 H651 CONECT C23 3 C22 C37 H66 CONECT C37 3 C19 C23 H67 CONECT O5 1 C18 CONECT H571 1 C25 CONECT H581 1 C25 CONECT H591 1 C13 CONECT H601 1 C14 CONECT H611 1 C16 CONECT H621 1 C17 CONECT H631 1 C20 CONECT H641 1 C21 CONECT H651 1 C22 CONECT H66 1 C23 CONECT H67 1 C37 END HET BTJ 139 HETNAM BTJ N-[(2-{2-[(N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2 HETNAM 2 BTJ -hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]- HETNAM 3 BTJ 4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide FORMUL BTJ C54 H67 N7 O11 RESIDUE BTK 35 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CD 4 CE CG HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT CG 4 CB CD HG2 HG3 CONECT NZ 3 CE CAN HNZ CONECT CAA 4 CAF HAA HAAA HAAB CONECT OAD 1 CAN CONECT CAF 4 CAA CAJ HAF HAFA CONECT CAJ 4 CAF CAN HAJ HAJA CONECT CAN 3 NZ OAD CAJ CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HG2 1 CG CONECT HG3 1 CG CONECT HNZ 1 NZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HXT 1 OXT END HET BTK 35 HETNAM BTK N~6~-butanoyl-L-lysine FORMUL BTK C10 H20 N2 O3 RESIDUE BTL 19 CONECT O1 1 C CONECT C 3 O1 CA H CONECT CA 4 C N HA1 HA2 CONECT N 4 CA C3 C2 C1 CONECT C3 4 N H31 H32 H33 CONECT C2 4 N H21 H22 H23 CONECT C1 4 N H11 H12 H13 CONECT H 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET BTL 19 HETSYN BTL [FORMYLMETHYL]TRIMETHYL-AMMONIUM, N,N,N-TRIMETHYL AMMON HETSYN 2 BTL IUM ACETALDEHYDE HETNAM BTL BETAINE ALDEHYDE FORMUL BTL C5 H12 N1 O1 1+ RESIDUE BTM 36 CONECT N 4 C1 C2 C4 C6 CONECT C1 4 N C8 H1 H1A CONECT C2 4 N C3 H2 H2A CONECT C3 4 C2 H3 H3A H3B CONECT C4 4 N C5 H4 H4A CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 N C7 H6 H6A CONECT C7 4 C6 H7 H7A H7B CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET BTM 36 HETNAM BTM N-benzyl-N,N-diethylethanaminium FORMUL BTM C13 H22 N1 1+ RESIDUE BTN 32 CONECT C11 3 O11 O12 C10 CONECT O11 1 C11 CONECT O12 2 C11 HO2 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C2 H71 H72 CONECT C2 4 C7 S1 C4 H2 CONECT S1 2 C2 C6 CONECT C6 4 S1 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C3 HN1 CONECT C3 3 N1 O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C2 C5 N2 H4 CONECT HO2 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H4 1 C4 END HET BTN 32 HETNAM BTN BIOTIN FORMUL BTN C10 H16 N2 O3 S1 RESIDUE BTO 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT N 3 C3 O O1 CONECT O 1 N CONECT O1 1 N CONECT C7 3 C5 N1 N2 CONECT N1 2 C7 C8 CONECT C8 3 N1 C9 O15 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 H14 CONECT O15 2 C8 N2 CONECT N2 2 C7 O15 CONECT H14 1 O14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 END HET BTO 31 HETNAM BTO 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID FORMUL BTO C12 H11 N3 O5 RESIDUE BTP 25 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 C' H2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C' 4 C2 S' H'1 H'2 CONECT S' 2 C' HS' CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H'1 1 C' CONECT H'2 1 C' CONECT HS' 1 S' END HET BTP 25 HETNAM BTP 2-THIOMETHYL-3-PHENYLPROPANOIC ACID FORMUL BTP C10 H12 O2 S1 RESIDUE BTQ 32 CONECT C11 3 O11 O12 C10 CONECT O11 1 C11 CONECT O12 2 C11 HO2 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C2 H71 H72 CONECT C2 4 C7 S1 C4 H2 CONECT S1 2 C2 C6 CONECT C6 4 S1 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C3 HN1 CONECT C3 3 N1 O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C2 C5 N2 H4 CONECT HO2 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H4 1 C4 END HET BTQ 32 HETSYN BTQ 5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL HETSYN 2 BTQ -4-YL]PENTANOIC ACID HETNAM BTQ EPI-BIOTIN FORMUL BTQ C10 H16 N2 O3 S1 RESIDUE BTR 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 BR2 CZ2 CONECT BR2 1 CH2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HZ2 1 CZ2 END HET BTR 27 HETNAM BTR 6-BROMO-TRYPTOPHAN FORMUL BTR C11 H11 Br1 N2 O2 RESIDUE BTS 28 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3A H4 CONECT C6 3 C5 C7 H6 CONECT N3 2 C2 C3A CONECT C2 3 N3 S1 S2 CONECT S1 2 C2 C7A CONECT C7A 3 S1 C3A C7 CONECT C3A 3 C4 N3 C7A CONECT C7 3 C6 C7A H7 CONECT S2 2 C2 C1 CONECT C1 4 S2 C8 H11 H12 CONECT C8 4 C1 C9 H81 H82 CONECT C9 4 C8 S3 H91 H92 CONECT S3 4 C9 O2 O3 O4 CONECT O2 1 S3 CONECT O3 1 S3 CONECT O4 2 S3 HO4 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO4 1 O4 END HET BTS 28 HETNAM BTS 3-(2-BENZOTHIAZOLYLTHIO)-1-PROPANESULFONIC ACID FORMUL BTS C10 H11 N1 O3 S3 RESIDUE BTT 16 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET BTT 16 HETNAM BTT BENZENE-1,2,4,5-TETROL FORMUL BTT C6 H6 O4 RESIDUE BTU 45 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAV CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAB 2 CAJ HOAB CONECT OAC 2 CAK HOAC CONECT OAG 2 CAR HOAG CONECT OAH 2 CAW HOAH CONECT CAJ 4 OAB CAT HAJ HAJA CONECT CAK 4 OAC CAW HAK HAKA CONECT OAN 2 CAT CAW CONECT CAR 4 OAG CAT CAV HAR CONECT CAT 4 CAJ OAN CAR HAT CONECT CAV 4 O1 CAR CAW HAV CONECT CAW 4 OAH CAK OAN CAV CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAV 1 CAV END HET BTU 45 HETNAM BTU 3-O-alpha-D-glucopyranosyl-beta-D-fructofuranose FORMUL BTU C12 H22 O11 RESIDUE BTW 28 CONECT C1 4 C2 C5 H1 H1A CONECT O1 1 C11 CONECT C2 4 C1 C3 C11 H2 CONECT C3 4 C2 C4 S1 H3 CONECT C4 4 C3 H4 H4A H4B CONECT C5 3 C1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 H10 CONECT C9 3 C8 C10 H9 CONECT C11 3 O1 C2 O2 CONECT O2 2 C11 HO2 CONECT S1 2 C3 HS1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HO2 1 O2 CONECT HS1 1 S1 END HET BTW 28 HETSYN BTW (2S,3R)-2-benzyl-3-mercaptobutanoic acid HETNAM BTW (2S,3R)-2-benzyl-3-sulfanylbutanoic acid FORMUL BTW C11 H14 O2 S1 RESIDUE BTX 67 CONECT P 4 O1P O2P O5' OBB CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H4 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CBB 4 OBB CAB H111 H112 CONECT OBB 2 P CBB CONECT CAB 4 CBB C9B H101 H102 CONECT C9B 4 CAB C8B H9B1 H9B2 CONECT C8B 4 C9B C7B H8B1 H8B2 CONECT C7B 4 C8B C2B H7B1 H7B2 CONECT C2B 4 C7B S1B C4B H2B CONECT S1B 2 C2B C6B CONECT C6B 4 S1B C5B H6B1 H6B2 CONECT C5B 4 C6B N1B C4B H5B CONECT N1B 3 C5B C3B H1B CONECT C3B 3 N1B O3B N2B CONECT O3B 1 C3B CONECT N2B 3 C3B C4B H2 CONECT C4B 4 C2B C5B N2B H4B CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H4 1 C2 CONECT H111 1 CBB CONECT H112 1 CBB CONECT H101 1 CAB CONECT H102 1 CAB CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H2B 1 C2B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B 1 C5B CONECT H1B 1 N1B CONECT H2 1 N2B CONECT H4B 1 C4B END HET BTX 67 HETSYN BTX BIOTINOL-5-AMP HETNAM BTX ((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY- HETNAM 2 BTX TETRAHYDROFURAN-2-YL)METHYL 5-((3AS,4S,6AR)-2-OXO-HEXAH HETNAM 3 BTX YDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL)PENTYL HYDROGEN PHOS HETNAM 4 BTX PHATE FORMUL BTX C20 H30 N7 O8 P1 S1 RESIDUE BTY 19 CONECT C1 3 N2 N6 N11 CONECT C3 3 O12 N2 N4 CONECT C5 3 N4 C9 N6 CONECT C8 3 C9 C10 N7 CONECT O12 1 C3 CONECT N2 2 C1 C3 CONECT N4 3 C3 C5 HN4 CONECT C9 3 C5 C8 H9 CONECT C10 4 C8 H101 H102 H103 CONECT N7 2 C8 N6 CONECT N6 3 C1 C5 N7 CONECT N11 3 C1 H111 H112 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 END HET BTY 19 HETNAM BTY 4-amino-7-methylpyrazolo[1,5-a][1,3,5]triazin-2(1H)-one FORMUL BTY C6 H7 N5 O1 RESIDUE BTZ 37 CONECT C44 3 S43 C45 H44 CONECT C49 3 O49 NP C48 CONECT O49 1 C49 CONECT NP 3 C49 C50 HNP CONECT C50 4 NP C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 NR H531 H532 CONECT C54 3 NR NS NT CONECT NR 3 C53 C54 HNR CONECT NS 3 C54 HNS1 HNS2 CONECT NT 2 C54 HNT CONECT C48 3 C49 C47 NO CONECT C47 3 C48 S46 H47 CONECT S46 2 C47 C46 CONECT C46 3 S46 NO C45 CONECT NO 2 C48 C46 CONECT S43 2 C44 C43 CONECT C43 3 S43 NN H43 CONECT NN 2 C43 C45 CONECT C45 3 C44 C46 NN CONECT H44 1 C44 CONECT HNP 1 NP CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HNR 1 NR CONECT HNS1 1 NS CONECT HNS2 1 NS CONECT HNT 1 NT CONECT H47 1 C47 CONECT H43 1 C43 END HET BTZ 37 HETNAM BTZ N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thia HETNAM 2 BTZ zole-4-carboxamide FORMUL BTZ C12 H16 N6 O1 S2 RESIDUE BU1 16 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O6 H41 H42 CONECT O5 2 C1 HO5 CONECT O6 2 C4 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET BU1 16 HETNAM BU1 1,4-BUTANEDIOL FORMUL BU1 C4 H10 O2 RESIDUE BU2 16 CONECT C1 4 O1 C2 HC11 HC12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 HC41 HC42 HC43 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HO1 1 O1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 END HET BU2 16 HETNAM BU2 1,3-BUTANEDIOL FORMUL BU2 C4 H10 O2 RESIDUE BU3 16 CONECT O6 2 C3 HO6 CONECT C3 4 O6 C4 C2 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C2 4 C3 O5 C1 H2 CONECT O5 2 C2 HO5 CONECT C1 4 C2 H11 H12 H13 CONECT HO6 1 O6 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H2 1 C2 CONECT HO5 1 O5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET BU3 16 HETNAM BU3 (R,R)-2,3-BUTANEDIOL FORMUL BU3 C4 H10 O2 RESIDUE BU4 16 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 H4 H4A H4B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 END HET BU4 16 HETNAM BU4 (3R)-butane-1,3-diol FORMUL BU4 C4 H10 O2 RESIDUE BU6 39 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 F23 CONECT C4 3 C3 C5 S8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL7 CONECT CL7 1 C6 CONECT S8 4 C4 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 H11 CONECT C12 3 N11 C13 C16 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 N15 CONECT N15 3 N14 C16 C17 CONECT C16 3 C12 N15 H16 CONECT C17 4 N15 C18 C22 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C17 C21 H221 H222 CONECT F23 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 END HET BU6 39 HETNAM BU6 5-chloro-2-fluoro-N-[1-(4-piperidyl)pyrazol-4-yl]benzen HETNAM 2 BU6 esulfonamide FORMUL BU6 C14 H16 Cl1 F1 N4 O2 S1 RESIDUE BU9 16 CONECT C03 4 C04 H031 H032 H033 CONECT C04 4 C03 O06 C05 H04 CONECT O06 2 C04 H06 CONECT C05 4 C04 C01 O6 H05 CONECT C01 4 C05 H011 H012 H013 CONECT O6 2 C05 H6 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H05 1 C05 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H033 1 C03 CONECT H04 1 C04 CONECT H06 1 O06 CONECT H6 1 O6 END HET BU9 16 HETNAM BU9 Meso-2,3-Butanediol FORMUL BU9 C4 H10 O2 RESIDUE BUA 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O1 O2 CONECT O1 1 C4 CONECT O2 2 C4 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 END HET BUA 14 HETNAM BUA BUTANOIC ACID FORMUL BUA C4 H8 O2 RESIDUE BUB 18 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C6 H21 H22 CONECT C6 4 C2 C9 H61 H62 CONECT C9 4 C6 B12 H91 H92 CONECT B12 3 C9 O15 O16 CONECT O15 2 B12 HO15 CONECT O16 2 B12 HO16 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO15 1 O15 CONECT HO16 1 O16 END HET BUB 18 HETNAM BUB 1-BUTANE BORONIC ACID FORMUL BUB C4 H11 B1 O2 RESIDUE BUC 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HXT 1 OXT END HET BUC 27 HETNAM BUC S,S-BUTYLTHIOCYSTEINE FORMUL BUC C7 H15 N1 O2 S2 RESIDUE BUD 16 CONECT C1 4 C2 H1 H1A H1B CONECT O1 2 C2 HO1 CONECT C2 4 C1 O1 C3 H2 CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT C4 4 C3 H4 H4A H4B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 END HET BUD 16 HETNAM BUD (2S,3S)-butane-2,3-diol FORMUL BUD C4 H10 O2 RESIDUE BUF 62 CONECT C18 4 C13 H1 H2 H3 CONECT C13 4 C18 C12 C14 C17 CONECT C12 4 C13 C11 H4 H5 CONECT C11 4 C12 C9 H6 H7 CONECT C9 4 C11 C10 C8 H8 CONECT C10 4 C9 C19 C1 C5 CONECT C19 4 C10 H9 H10 H11 CONECT C1 4 C10 C2 H12 H13 CONECT C2 4 C1 C3 H14 H15 CONECT C3 4 C2 O3 C4 H16 CONECT O3 2 C3 H17 CONECT C4 4 C3 C5 H18 H19 CONECT C5 4 C10 C4 C6 H20 CONECT C6 4 C5 C7 H21 H22 CONECT C7 4 C6 C8 H23 H24 CONECT C8 4 C9 C7 C14 H25 CONECT C14 4 C13 C8 O14 C15 CONECT O14 2 C14 H26 CONECT C15 4 C14 C16 H27 H28 CONECT C16 4 C15 C17 H29 H30 CONECT C17 4 C13 C16 C20 H31 CONECT C20 3 C17 C22 C21 CONECT C22 3 C20 C23 H32 CONECT C23 3 C22 C24 H33 CONECT C24 3 C23 O24 O21 CONECT O24 1 C24 CONECT O21 2 C24 C21 CONECT C21 3 C20 O21 H34 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C9 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 C3 CONECT H17 1 O3 CONECT H18 1 C4 CONECT H19 1 C4 CONECT H20 1 C5 CONECT H21 1 C6 CONECT H22 1 C6 CONECT H23 1 C7 CONECT H24 1 C7 CONECT H25 1 C8 CONECT H26 1 O14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C17 CONECT H32 1 C22 CONECT H33 1 C23 CONECT H34 1 C21 END HET BUF 62 HETNAM BUF bufalin FORMUL BUF C24 H34 O4 RESIDUE BUG 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HXT 1 OXT END HET BUG 22 HETNAM BUG 3-methyl-L-valine FORMUL BUG C6 H13 N1 O2 RESIDUE BUI 73 CONECT O9 1 C3 CONECT C3 3 O9 O8 C2 CONECT O8 1 C3 CONECT C2 4 C3 C5 H21 H22 CONECT C5 4 C2 C10 N4 H5 CONECT C10 4 C5 N6 H101 H102 CONECT N6 4 C10 C14 C13 C12 CONECT C14 4 N6 H141 H142 H143 CONECT C13 4 N6 H131 H132 H133 CONECT C12 4 N6 H121 H122 H123 CONECT N4 3 C5 C1 HN4 CONECT C1 3 N4 O7 N11 CONECT O7 1 C1 CONECT N11 3 C1 C15 H11 CONECT C15 4 N11 C16 H151 H152 CONECT C16 4 C15 C24 H161 H162 CONECT C24 4 C16 C26 H241 H242 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C19 H271 H272 CONECT C19 4 C27 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C25 H231 H232 CONECT C25 4 C23 C18 H251 H252 CONECT C18 4 C25 C17 H181 H182 CONECT C17 4 C18 C28 H171 H172 CONECT C28 4 C17 H281 H282 H283 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN4 1 N4 CONECT H11 1 N11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET BUI 73 HETSYN BUI ST1326, (R)-N-TETRADECYLCARBAMOYL-AMINOCARNITINE HETNAM BUI (3R)-3-{[(TETRADECYLAMINO)CARBONYL]AMINO}-4-(TRIMETHYLA HETNAM 2 BUI MMONIO)BUTANOATE FORMUL BUI C22 H45 N3 O3 RESIDUE BUJ 74 CONECT O14 1 C7 CONECT C7 3 O14 O13 C4 CONECT O13 1 C7 CONECT C4 4 C7 C1 H41 H42 CONECT C1 4 C4 C3 N2 H1 CONECT C3 4 C1 N6 H31 H32 CONECT N6 4 C3 C12 C11 C10 CONECT C12 4 N6 H121 H122 H123 CONECT C11 4 N6 H111 H112 H113 CONECT C10 4 N6 H101 H102 H103 CONECT N2 3 C1 C5 H2 CONECT C5 3 N2 O9 C8 CONECT O9 1 C5 CONECT C8 4 C5 C15 H81 H82 CONECT C15 4 C8 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET BUJ 74 HETSYN BUJ (3R)-3-(palmitoylamino)-4-(trimethylammonio)butanoate HETNAM BUJ (3R)-3-(hexadecanoylamino)-4-(trimethylammonio)butanoat HETNAM 2 BUJ e FORMUL BUJ C23 H46 N2 O3 RESIDUE BUK 85 CONECT CX 4 CY CZ OX HX CONECT CY 4 CX N02 C06 HY CONECT CZ 4 CX N13 S16 HZ CONECT OX 2 CX HOX CONECT N02 3 CY C19 H02 CONECT C06 4 CY C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 C10 H09 CONECT C10 3 N09 N11 NP2 CONECT N11 3 C10 H111 H112 CONECT NP2 2 C10 HP2 CONECT N13 3 CZ C14 H13 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 S16 H15 CONECT S16 2 CZ C15 CONECT N17 3 C18 C26 H17 CONECT C18 4 N17 C19 C21 H18 CONECT C19 3 N02 C18 O20 CONECT O20 1 C19 CONECT C21 4 C18 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT N24 3 C25 C32 H24 CONECT C25 4 N24 C26 C28 H25 CONECT C26 3 N17 C25 O27 CONECT O27 1 C26 CONECT C28 4 C25 C29 H281 H282 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 H311 H312 CONECT C32 3 N24 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 H34 CONECT C35 4 N34 C36 C43 H35 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 BR CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT BR 1 C39 CONECT C43 4 C35 H431 H432 H433 CONECT HX 1 CX CONECT HY 1 CY CONECT HZ 1 CZ CONECT HOX 1 OX CONECT H02 1 N02 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H09 1 N09 CONECT H111 1 N11 CONECT H112 1 N11 CONECT HP2 1 NP2 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 N24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H34 1 N34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET BUK 85 HETSYN BUK N-((R)-1-(4-BROMOPHENYL)ETHYL)UREA-ASN-VAL-ARG-ALPHA-KE HETSYN 2 BUK TOTHIAZOLE HETNAM BUK N~2~-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL)ASPA HETNAM 2 BUK RAGINYL-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[2,3-DIHY HETNAM 3 BUK DRO-1,3-THIAZOL-2-YL(HYDROXY)METHYL]BUTYL}VALINAMIDE FORMUL BUK C27 H42 Br1 N9 O5 S1 RESIDUE BUL 64 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 O20 H2 CONECT C3 4 C2 C4 N16 H3 CONECT C4 4 C3 C5 O15 H4 CONECT C5 4 C4 C6 O14 H5 CONECT C6 4 O1 C5 C12 H6 CONECT N7 3 C8 C11 H7 CONECT C8 4 N7 C9 C23 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 O20 H10 CONECT C11 4 N7 C10 C21 H11 CONECT C12 4 C6 O13 H121 H122 CONECT O13 2 C12 H13 CONECT O14 2 C5 S32 CONECT O15 2 C4 H15 CONECT N16 3 C3 C17 H16 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 H191 H192 H193 CONECT O20 2 C2 C10 CONECT C21 4 C11 O22 H211 H212 CONECT O22 2 C21 H22 CONECT C23 3 C8 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 H25 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 C26 S28 H271 H272 CONECT S28 4 C27 O29 O30 O31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT O31 2 S28 H31 CONECT S32 4 O14 O33 O34 O35 CONECT O33 1 S32 CONECT O34 1 S32 CONECT O35 2 S32 H35 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 O13 CONECT H15 1 O15 CONECT H16 1 N16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 O22 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H31 1 O31 CONECT H35 1 O35 END HET BUL 64 HETNAM BUL BULGECIN A FORMUL BUL C16 H29 N3 O14 S2 RESIDUE BUM 26 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT CB 4 CG2 CG3 CA CG1 CONECT CA 4 CB C N HA CONECT CG1 4 CB HG11 HG12 HG13 CONECT C 3 CA O N2 CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT N2 3 C CN2 H2 CONECT CN2 4 N2 HN21 HN22 HN23 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 N2 CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 END HET BUM 26 HETNAM BUM 2-AMINO-N,3,3-TRIMETHYLBUTANAMIDE FORMUL BUM C7 H16 N2 O1 RESIDUE BUP 44 CONECT BR 1 C1 CONECT C1 3 BR C2 C4 CONECT N1 3 C3 C4 HN1 CONECT O1 1 C4 CONECT P1 4 O6 O7 O8 O9 CONECT C2 3 C1 N2 H2 CONECT N2 3 C2 C3 C7 CONECT O2 1 C3 CONECT P2 4 O7 O10 O11 O12 CONECT C3 3 N1 N2 O2 CONECT O3 2 C7 C8 CONECT P3 4 O10 O13 O14 O15 CONECT C4 3 C1 N1 O1 CONECT O4 2 C6 HO4 CONECT C5 4 O5 C6 C8 H5 CONECT O5 2 C5 HO5 CONECT C6 4 O4 C5 C7 H6 CONECT O6 2 P1 C9 CONECT C7 4 N2 O3 C6 H7 CONECT O7 2 P1 P2 CONECT C8 4 O3 C5 C9 H8 CONECT O8 2 P1 HO8 CONECT C9 4 O6 C8 H9 H9A CONECT O9 1 P1 CONECT O10 2 P2 P3 CONECT O11 2 P2 HO11 CONECT O12 1 P2 CONECT O13 2 P3 HO13 CONECT O14 2 P3 HO14 CONECT O15 1 P3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO11 1 O11 CONECT HO13 1 O13 CONECT HO14 1 O14 END HET BUP 44 HETNAM BUP 5-bromouridine 5'-(tetrahydrogen triphosphate) FORMUL BUP C9 H14 Br1 N2 O15 P3 RESIDUE BUQ 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 HO51 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO51 1 O5 END HET BUQ 14 HETNAM BUQ 4-HYDROXY-2-BUTANONE FORMUL BUQ C4 H8 O2 RESIDUE BUR 54 CONECT FAE 1 CBF CONECT CBF 4 FAE FAF FAG OAW CONECT FAF 1 CBF CONECT FAG 1 CBF CONECT OAW 2 CBF CAZ CONECT CAZ 3 OAW CAQ CAR CONECT CAQ 3 CAZ CAO H1 CONECT CAO 3 CAQ CAY H2 CONECT CAR 3 CAZ CAP H3 CONECT CAP 3 CAR CAY H4 CONECT CAY 3 CAO CAP NAT CONECT NAT 3 CAY CAX H5 CONECT CAX 3 NAT OAD NAU CONECT OAD 1 CAX CONECT NAU 3 CAX CBA H6 CONECT CBA 3 NAU CAL CBC CONECT CAL 3 CBA CAJ H7 CONECT CAJ 3 CAL CAK H8 CONECT CAK 3 CAJ NAS H9 CONECT NAS 2 CAK CBC CONECT CBC 3 CBA NAS OAV CONECT OAV 2 CBC CBB CONECT CBB 3 OAV CAM CBD CONECT CAM 3 CBB CAH H10 CONECT CAH 3 CAM CAI H11 CONECT CAI 3 CAH CAN H12 CONECT CAN 3 CAI CBD H13 CONECT CBD 3 CBB CAN CBE CONECT CBE 4 CBD CAC CAA CAB CONECT CAC 4 CBE H14 H15 H16 CONECT CAA 4 CBE H17 H18 H19 CONECT CAB 4 CBE H20 H21 H22 CONECT H1 1 CAQ CONECT H2 1 CAO CONECT H3 1 CAR CONECT H4 1 CAP CONECT H5 1 NAT CONECT H6 1 NAU CONECT H7 1 CAL CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 CAM CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 CAN CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAC CONECT H17 1 CAA CONECT H18 1 CAA CONECT H19 1 CAA CONECT H20 1 CAB CONECT H21 1 CAB CONECT H22 1 CAB END HET BUR 54 HETNAM BUR 1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoro HETNAM 2 BUR methoxy)phenyl]urea FORMUL BUR C23 H22 F3 N3 O3 RESIDUE BUT 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET BUT 14 HETNAM BUT BUTYL GROUP FORMUL BUT C4 H10 RESIDUE BV1 152 CONECT N9 3 C38 C32 HN9 CONECT C38 3 N9 O12 C39 CONECT O12 1 C38 CONECT C39 3 C38 C44 C40 CONECT C44 3 C39 C43 H44 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 N10 C42 CONECT N10 3 C41 O15 O14 CONECT O15 1 N10 CONECT O14 1 N10 CONECT C42 3 C41 C43 H42 CONECT C43 3 C44 C42 O13 CONECT O13 2 C43 C45 CONECT C45 4 O13 O16 C49 H45 CONECT O16 2 C45 C46 CONECT C46 4 O16 C50 C47 H46 CONECT C50 4 C46 O20 H501 H502 CONECT O20 2 C50 H20 CONECT C47 4 C46 O17 C48 H47 CONECT O17 2 C47 H17 CONECT C48 4 C47 O18 C49 H48 CONECT O18 2 C48 H18 CONECT C49 4 C45 C48 O19 H49 CONECT O19 2 C49 H19 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11A H12 CONECT C2 4 C1 O2 C37 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C35 H3 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N1 CONECT C9 3 C4 C8 H9 CONECT N1 3 C8 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT C10 3 C6 O6 N2 CONECT O6 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 C17 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 C16 C18 CONECT C16 4 N4 C17 H161 H162 CONECT C17 4 N3 C16 H171 H172 CONECT C18 4 N4 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N5 H201 H202 CONECT N5 3 C20 C21 HN5 CONECT C21 3 N5 C22 C34 CONECT C22 3 C21 N6 C33 CONECT N6 3 C22 C23 HN6 CONECT C23 4 N6 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N7 H251 H252 CONECT N7 3 C25 C26 C29 CONECT C26 4 N7 C27 H261 H262 CONECT C27 4 C26 N8 H271 H272 CONECT N8 3 C27 C28 C30 CONECT C28 4 N8 C29 H281 H282 CONECT C29 4 N7 C28 H291 H292 CONECT C30 4 N8 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 N9 C31 H321 H322 CONECT C33 3 C22 O7 C34 CONECT O7 1 C33 CONECT C34 3 C21 C33 O8 CONECT O8 1 C34 CONECT C35 4 C3 O9 C36 H35 CONECT O9 2 C35 HO9 CONECT C36 4 C35 O10 C37 H36 CONECT O10 2 C36 H10 CONECT C37 4 C2 C36 O11 H37 CONECT O11 2 C37 H11 CONECT HN9 1 N9 CONECT H44 1 C44 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H20 1 O20 CONECT H47 1 C47 CONECT H17 1 O17 CONECT H48 1 C48 CONECT H18 1 O18 CONECT H49 1 C49 CONECT H19 1 O19 CONECT HO1 1 O1 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT HO9 1 O9 CONECT H36 1 C36 CONECT H10 1 O10 CONECT H37 1 C37 CONECT H11 1 O11 END HET BV1 152 HETSYN BV1 BV1 HETNAM BV1 [3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO] HETNAM 2 BV1 -PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2-(3-{4-[3-(3-NI HETNAM 3 BV1 TRO-5-[GALACTOPYRANOSYLOXY]-BENZOYLAMINO)-PROPYL]-PIPER HETNAM 4 BV1 AZIN-1-YL} -PROPYL-AMINO)-3,4-DIOXO-CYCLOBUTENE FORMUL BV1 C50 H72 N10 O20 RESIDUE BV2 163 CONECT O20 2 C48 H20 CONECT C48 4 O20 C47 C49 H48 CONECT C47 4 C48 O19 C46 H47 CONECT O19 2 C47 H19 CONECT C46 4 C47 O18 C50 H46 CONECT O18 2 C46 H18 CONECT C50 4 C46 C51 O21 H50 CONECT C51 4 C50 O22 H511 H512 CONECT O22 2 C51 H22 CONECT O21 2 C50 C49 CONECT C49 4 C48 O21 O15 H49 CONECT O15 2 C49 C44 CONECT C44 3 O15 C45 C43 CONECT C45 3 C44 C40 H45 CONECT C43 3 C44 C42 H43 CONECT C42 3 C43 N11 C41 CONECT N11 3 C42 O17 O16 CONECT O17 1 N11 CONECT O16 1 N11 CONECT C41 3 C42 C40 H41 CONECT C40 3 C45 C41 C39 CONECT C39 3 C40 O14 N10 CONECT O14 1 C39 CONECT N10 3 C39 C35 H10 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11A H12A CONECT C2 4 C1 O2 C38 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C36 H3 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N1 CONECT C9 3 C4 C8 H9 CONECT N1 3 C8 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT C10 3 C6 O6 N2 CONECT O6 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 C17 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 C16 C18 CONECT C16 4 N4 C17 H161 H162 CONECT C17 4 N3 C16 H171 H172 CONECT C18 4 N4 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N5 H201 H202 CONECT N5 3 C20 C21 HN5 CONECT C21 3 N5 O7 O8 CONECT O7 1 C21 CONECT O8 2 C21 C22 CONECT C22 4 O8 C23 H221 H222 CONECT C23 4 C22 N6 C24 H23 CONECT N6 3 C23 HN61 HN62 CONECT C24 4 C23 O9 H241 H242 CONECT O9 2 C24 C25 CONECT C25 3 O9 O10 N7 CONECT O10 1 C25 CONECT N7 3 C25 C26 HN7 CONECT C26 4 N7 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 N8 H281 H282 CONECT N8 3 C28 C29 C32 CONECT C29 4 N8 C30 H291 H292 CONECT C30 4 C29 N9 H301 H302 CONECT N9 3 C30 C31 C33 CONECT C31 4 N9 C32 H311 H312 CONECT C32 4 N8 C31 H321 H322 CONECT C33 4 N9 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 N10 C34 H351 H352 CONECT C36 4 C3 O11 C37 H36 CONECT O11 2 C36 H11 CONECT C37 4 C36 O12 C38 H37 CONECT O12 2 C37 H12 CONECT C38 4 C2 C37 O13 H38 CONECT O13 2 C38 H13 CONECT H20 1 O20 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H19 1 O19 CONECT H46 1 C46 CONECT H18 1 O18 CONECT H50 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H22 1 O22 CONECT H49 1 C49 CONECT H45 1 C45 CONECT H43 1 C43 CONECT H41 1 C41 CONECT H10 1 N10 CONECT HO1 1 O1 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN5 1 N5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN7 1 N7 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H11 1 O11 CONECT H37 1 C37 CONECT H12 1 O12 CONECT H38 1 C38 CONECT H13 1 O13 END HET BV2 163 HETSYN BV2 BV2 HETNAM BV2 1,3-BIS-([3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZ HETNAM 2 BV2 OYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-CARBONY HETNAM 3 BV2 LOXY)-2-AMINO-PROPANE FORMUL BV2 C51 H79 N11 O22 RESIDUE BV3 195 CONECT O24 2 C60 H24 CONECT C60 4 O24 C59 C61 H60 CONECT C59 4 C60 O23 C58 H59 CONECT O23 2 C59 H23 CONECT C58 4 C59 O22 C62 H58 CONECT O22 2 C58 H22 CONECT C62 4 C58 C63 O25 H62 CONECT C63 4 C62 O26 H631 H632 CONECT O26 2 C63 H26 CONECT O25 2 C62 C61 CONECT C61 4 C60 O25 O19 H61 CONECT O19 2 C61 C56 CONECT C56 3 O19 C57 C55 CONECT C57 3 C56 C52 H57 CONECT C55 3 C56 C54 H55 CONECT C54 3 C55 N15 C53 CONECT N15 3 C54 O21 O20 CONECT O21 1 N15 CONECT O20 1 N15 CONECT C53 3 C54 C52 H53 CONECT C52 3 C57 C53 C51 CONECT C51 3 C52 O18 N14 CONECT O18 1 C51 CONECT N14 3 C51 C43 H14 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11A H12 CONECT C2 4 C1 O2 C50 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C48 H3 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N1 CONECT C9 3 C4 C8 H9 CONECT N1 3 C8 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT C10 3 C6 O6 N2 CONECT O6 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 C17 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 C16 C18 CONECT C16 4 N4 C17 H161 H162 CONECT C17 4 N3 C16 H171 H172 CONECT C18 4 N4 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N5 H201 H202 CONECT N5 3 C20 C21 HN5 CONECT C21 3 N5 C22 C47 CONECT C22 3 C21 N6 C46 CONECT N6 3 C22 C23 HN6 CONECT C23 4 N6 C24 H231 H232 CONECT C24 4 C23 N7 H241 H242 CONECT N7 3 C24 C25 HN7 CONECT C25 3 N7 O7 O8 CONECT O7 1 C25 CONECT O8 2 C25 C26 CONECT C26 4 O8 C27 H261 H262 CONECT C27 4 C26 N8 C28 H27 CONECT N8 3 C27 HN81 HN82 CONECT C28 4 C27 O9 H281 H282 CONECT O9 2 C28 C29 CONECT C29 3 O9 O10 N9 CONECT O10 1 C29 CONECT N9 3 C29 C30 HN9 CONECT C30 4 N9 C31 H301 H302 CONECT C31 4 C30 N10 H311 H312 CONECT N10 3 C31 C32 H10 CONECT C32 3 N10 C33 C45 CONECT C33 3 C32 N11 C44 CONECT N11 3 C33 C34 H11 CONECT C34 4 N11 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N12 H361 H362 CONECT N12 3 C36 C37 C40 CONECT C37 4 N12 C38 H371 H372 CONECT C38 4 C37 N13 H381 H382 CONECT N13 3 C38 C39 C41 CONECT C39 4 N13 C40 H391 H392 CONECT C40 4 N12 C39 H401 H402 CONECT C41 4 N13 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 N14 C42 H431 H432 CONECT C44 3 C33 O11 C45 CONECT O11 1 C44 CONECT C45 3 C32 C44 O12 CONECT O12 1 C45 CONECT C46 3 C22 O13 C47 CONECT O13 1 C46 CONECT C47 3 C21 C46 O14 CONECT O14 1 C47 CONECT C48 4 C3 O15 C49 H48 CONECT O15 2 C48 H15 CONECT C49 4 C48 O16 C50 H49 CONECT O16 2 C49 H16 CONECT C50 4 C2 C49 O17 H50 CONECT O17 2 C50 H17 CONECT H24 1 O24 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H23 1 O23 CONECT H58 1 C58 CONECT H22 1 O22 CONECT H62 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H26 1 O26 CONECT H61 1 C61 CONECT H57 1 C57 CONECT H55 1 C55 CONECT H53 1 C53 CONECT H14 1 N14 CONECT HO1 1 O1 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN7 1 N7 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN9 1 N9 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H48 1 C48 CONECT H15 1 O15 CONECT H49 1 C49 CONECT H16 1 O16 CONECT H50 1 C50 CONECT H17 1 O17 END HET BV3 195 HETSYN BV3 BV3 HETNAM BV3 1,3-BIS-([[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BEN HETNAM 2 BV3 ZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOX HETNAM 3 BV3 O-CYCLOBUTENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-AMINO HETNAM 4 BV3 -PROPANE FORMUL BV3 C63 H91 N15 O26 RESIDUE BV4 249 CONECT O31 2 C73 H31 CONECT C73 4 O31 C72 C74 H73 CONECT C72 4 C73 O30 C71 H72 CONECT O30 2 C72 H30 CONECT C71 4 C72 O29 C70 H71 CONECT O29 2 C71 H29 CONECT C70 4 C71 C75 O28 H70 CONECT C75 4 C70 O32 H751 H752 CONECT O32 2 C75 H32 CONECT O28 2 C70 C74 CONECT C74 4 C73 O28 O25 H74 CONECT O25 2 C74 C66 CONECT C66 3 O25 C65 C67 CONECT C65 3 C66 C64 H65 CONECT C67 3 C66 C68 H67 CONECT C68 3 C67 N14 C69 CONECT N14 3 C68 O27 O26 CONECT O27 1 N14 CONECT O26 1 N14 CONECT C69 3 C68 C64 H69 CONECT C64 3 C65 C69 C13 CONECT C13 3 C64 O24 N13 CONECT O24 1 C13 CONECT N13 3 C13 C60 H13 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11A H12 CONECT C2 4 C1 O2 C79 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C77 H3 CONECT O3 2 C3 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N1 CONECT C9 3 C4 C8 H9 CONECT N1 3 C8 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT C10 3 C6 O6 N2 CONECT O6 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C14 H121 H122 CONECT C14 4 C12 N3 H141 H142 CONECT N3 3 C14 C15 C18 CONECT C15 4 N3 C16 H151 H152 CONECT C16 4 C15 N4 H161 H162 CONECT N4 3 C16 C17 C19 CONECT C17 4 N4 C18 H171 H172 CONECT C18 4 N3 C17 H181 H182 CONECT C19 4 N4 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N5 H211 H212 CONECT N5 3 C21 C22 HN5 CONECT C22 3 N5 C23 C76 CONECT C23 3 C22 N6 C63 CONECT N6 3 C23 C24 HN6 CONECT C24 4 N6 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O7 H261 H262 CONECT O7 2 C26 C27 CONECT C27 4 O7 C28 H271 H272 CONECT C28 4 C27 O8 H281 H282 CONECT O8 2 C28 C29 CONECT C29 4 O8 C30 H291 H292 CONECT C30 4 C29 O9 H301 H302 CONECT O9 2 C30 C31 CONECT C31 4 O9 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 N7 H331 H332 CONECT N7 3 C33 C34 HN7 CONECT C34 3 N7 O10 O11 CONECT O10 1 C34 CONECT O11 2 C34 C35 CONECT C35 4 O11 C36 H351 H352 CONECT C36 4 C35 N8 C37 H36 CONECT N8 3 C36 HN81 HN82 CONECT C37 4 C36 O12 H371 H372 CONECT O12 2 C37 C38 CONECT C38 3 O12 O13 N9 CONECT O13 1 C38 CONECT N9 3 C38 C39 HN9 CONECT C39 4 N9 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 O14 H411 H412 CONECT O14 2 C41 C42 CONECT C42 4 O14 C43 H421 H422 CONECT C43 4 C42 O15 H431 H432 CONECT O15 2 C43 C44 CONECT C44 4 O15 C45 H441 H442 CONECT C45 4 C44 O16 H451 H452 CONECT O16 2 C45 C46 CONECT C46 4 O16 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 N10 H481 H482 CONECT N10 3 C48 C49 H10 CONECT C49 3 N10 C50 C62 CONECT C50 3 C49 N11 C61 CONECT N11 3 C50 C51 H11 CONECT C51 4 N11 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 N12 H531 H532 CONECT N12 3 C53 C54 C57 CONECT C54 4 N12 C55 H541 H542 CONECT C55 4 C54 N15 H551 H552 CONECT N15 3 C55 C56 C58 CONECT C56 4 N15 C57 H561 H562 CONECT C57 4 N12 C56 H571 H572 CONECT C58 4 N15 C59 H581 H582 CONECT C59 4 C58 C60 H591 H592 CONECT C60 4 N13 C59 H601 H602 CONECT C61 3 C50 O17 C62 CONECT O17 1 C61 CONECT C62 3 C49 C61 O18 CONECT O18 1 C62 CONECT C63 3 C23 O19 C76 CONECT O19 1 C63 CONECT C76 3 C22 C63 O20 CONECT O20 1 C76 CONECT C77 4 C3 O21 C78 H77 CONECT O21 2 C77 H21 CONECT C78 4 C77 O22 C79 H78 CONECT O22 2 C78 H22 CONECT C79 4 C2 C78 O23 H79 CONECT O23 2 C79 H23 CONECT H31 1 O31 CONECT H73 1 C73 CONECT H72 1 C72 CONECT H30 1 O30 CONECT H71 1 C71 CONECT H29 1 O29 CONECT H70 1 C70 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H32 1 O32 CONECT H74 1 C74 CONECT H65 1 C65 CONECT H67 1 C67 CONECT H69 1 C69 CONECT H13 1 N13 CONECT HO1 1 O1 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN7 1 N7 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H371 1 C37 CONECT H372 1 C37 CONECT HN9 1 N9 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H77 1 C77 CONECT H21 1 O21 CONECT H78 1 C78 CONECT H22 1 O22 CONECT H79 1 C79 CONECT H23 1 O23 END HET BV4 249 HETSYN BV4 BV4 HETNAM BV4 1,3-BIS-([3-[3-[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY HETNAM 2 BV4 )-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4 HETNAM 3 BV4 -DIOXO-CYCLOBUTENYL]-AMINO-PROPOXY-ETHOXY-ETHOXY]-PROPY HETNAM 4 BV4 L-]AMINO-CARBONYLOXY)-2-AMINO-PROPANE FORMUL BV4 C79 H123 N15 O32 RESIDUE BV5 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S12 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 H6 CONECT O7 2 C5 C8 CONECT C8 4 O7 F9 F10 F11 CONECT F9 1 C8 CONECT F10 1 C8 CONECT F11 1 C8 CONECT S12 4 C4 O13 O14 N15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT N15 3 S12 C16 H15 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 C25 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C20 C24 H251 H252 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H15 1 N15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 N23 CONECT H241 1 C24 CONECT H242 1 C24 END HET BV5 44 HETNAM BV5 3-(4-PIPERIDYL)-N-[2-(TRIFLUOROMETHOXY)PHENYL]SULFONYL- HETNAM 2 BV5 PROPANAMIDE FORMUL BV5 C15 H19 F3 N2 O4 S1 RESIDUE BV7 26 CONECT C1 4 C2 C6 H11C H12C CONECT C2 4 C1 N3 H21C H22C CONECT N3 3 C2 C4 H3 CONECT C4 4 N3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C1 C5 C7 H6 CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 H11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H11 1 O11 END HET BV7 26 HETNAM BV7 3-(4-piperidyl)propanoic acid FORMUL BV7 C8 H15 N1 O2 RESIDUE BVA 23 CONECT C14 3 O10 N13 C15 CONECT C17 3 C18 C15 H17 CONECT C19 3 C20 C18 H19 CONECT C21 3 C20 C15 H21 CONECT C20 3 C19 C21 H20 CONECT C18 3 C17 C19 H18 CONECT O8 2 N13 V16 CONECT O9 2 V16 HO9 CONECT O10 2 C14 V16 CONECT O11 2 V16 HO11 CONECT O12 2 V16 HO12 CONECT N13 3 C14 O8 HN13 CONECT C15 3 C14 C17 C21 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT HN13 1 N13 END HET BVA 23 HETNAM BVA TRIHYDROXY[(N-HYDROXYBENZAMIDATO)OXO]VANADATE FORMUL BVA C7 H9 N1 O5 V1 RESIDUE BVB 28 CONECT OAA 2 CAM HOAA CONECT OAB 2 CAN HOAB CONECT BR 1 CAO CONECT CAD 3 CAE CAP HAD CONECT CAE 3 CAD CAQ HAE CONECT CAF 3 CAH CAO HAF CONECT CAG 3 CAI CAO HAG CONECT CAH 3 CAF CAP HAH CONECT CAI 3 CAG CAP HAI CONECT CAJ 3 CAM CAN HAJ CONECT CAK 3 CAM CAQ HAK CONECT CAL 3 CAN CAQ HAL CONECT CAM 3 OAA CAJ CAK CONECT CAN 3 OAB CAJ CAL CONECT CAO 3 BR CAF CAG CONECT CAP 3 CAD CAH CAI CONECT CAQ 3 CAE CAK CAL CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET BVB 28 HETNAM BVB 5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol FORMUL BVB C14 H11 Br1 O2 RESIDUE BVC 14 CONECT C1 3 S2 C5 H1 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 3 C1 C4 H5 CONECT C6 4 C4 N7 H61 H62 CONECT N7 3 C6 HN71 HN72 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET BVC 14 HETSYN BVC 3-THIENYLMETHYLAMINE HETNAM BVC 1-THIEN-3-YLMETHANAMINE FORMUL BVC C5 H7 N1 S1 RESIDUE BVD 32 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 3 C5 C5B H5A CONECT C5B 3 C5A BR H5B CONECT BR 1 C5B CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET BVD 32 HETNAM BVD 5-BROMOVINYLDEOXYURIDINE FORMUL BVD C11 H13 Br1 N2 O5 RESIDUE BVF 16 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 N7 CONECT N6 2 C1 C5 CONECT N7 3 C5 HN71 HN72 CONECT C8 4 C3 H81 H82 H83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET BVF 16 HETSYN BVF 2-AMINO-4-PICOLINE HETNAM BVF 4-METHYLPYRIDIN-2-AMINE FORMUL BVF C6 H8 N2 RESIDUE BVG 13 CONECT O7 2 C6 HO7 CONECT C6 4 O7 C4 H61 H62 CONECT C4 3 C6 N5 N3 CONECT N5 2 C4 C1 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 C1 H2 CONECT C1 3 N5 C2 H1 CONECT HO7 1 O7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H2 1 C2 CONECT H1 1 C1 END HET BVG 13 HETNAM BVG 1H-IMIDAZOL-2-YLMETHANOL FORMUL BVG C4 H6 N2 O1 RESIDUE BVL 47 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 O25 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT O24 1 C9 CONECT C9 3 O24 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C1 H7 CONECT C1 3 C2 C6 C7 CONECT C3 3 C2 C4 H3 CONECT O25 2 C4 HO25 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 O23 C12 CONECT O23 2 C11 HO23 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 O21 C14 CONECT O21 2 C13 C22 CONECT C22 4 O21 H22 H22A H22B CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 4 C14 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C20 C19 CONECT C20 4 C18 H20 H20A H20B CONECT C19 4 C18 H19 H19A H19B CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H3 1 C3 CONECT HO25 1 O25 CONECT HO23 1 O23 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET BVL 47 HETSYN BVL (E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl HETSYN 2 BVL ]-3-(4-hydroxyphenyl)prop-2-en-1-one HETNAM BVL (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)ph HETNAM 2 BVL enyl]-3-(4-hydroxyphenyl)prop-2-en-1-one FORMUL BVL C21 H22 O4 RESIDUE BVP 37 CONECT O3' 2 C3' H3' CONECT C3' 4 O3' C2' C4' H1 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5A C4 CONECT C5A 3 C5 C5B H5A CONECT C5B 3 C5A BR H5B CONECT BR 1 C5B CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H3' 1 O3' CONECT H1 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H6 1 C6 CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT HN3 1 N3 END HET BVP 37 HETSYN BVP BVDU-MP HETNAM BVP (E)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL BVP C11 H14 Br1 N2 O8 P1 RESIDUE BVQ 171 CONECT P 4 O2 O3 O4 O5 CONECT CO 4 N21 N22 N23 N24 CONECT C1 4 C2 C19 C20 N21 CONECT C2 4 C1 C3 C25 C26 CONECT O2 2 P C3R CONECT C3 4 C2 C4 C30 H3 CONECT O3 2 P C2P CONECT C4 3 C3 C5 N21 CONECT O4 1 P CONECT C5 3 C4 C6 C35 CONECT O5 2 P H5 CONECT C6 3 C5 C7 N22 CONECT C7 4 C6 C8 C36 C37 CONECT C8 4 C7 C9 C41 H8 CONECT C9 3 C8 C10 N22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N23 CONECT C12 4 C11 C13 C46 C47 CONECT C13 4 C12 C14 C48 H13 CONECT C14 3 C13 C15 N23 CONECT C15 3 C14 C16 C53 CONECT C16 3 C15 C17 N24 CONECT C17 4 C16 C18 C54 C55 CONECT C18 4 C17 C19 C60 H18 CONECT C19 4 C1 C18 N24 H19 CONECT N1B 3 C1R C2B C8B CONECT C1P 4 C2P N59 H1P H1PA CONECT C1R 4 N1B C2R O6R H1R CONECT C20 4 C1 H20 H20A H20B CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C25 4 C2 H25 H25A H25B CONECT C26 4 C2 C27 H26 H26A CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 HN29 HN2A CONECT C2B 3 N1B N3B H2B CONECT C2P 4 O3 C1P H2P H2PA CONECT C2R 4 C1R C3R O7R H2R CONECT C30 4 C3 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 3 C31 N33 O34 CONECT N33 3 C32 HN33 HN3A CONECT O34 1 C32 CONECT C35 4 C5 H35 H35A H35B CONECT C36 4 C7 H36 H36A H36B CONECT C37 4 C7 C38 H37 H37A CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N3B 2 C2B C9B CONECT C3R 4 O2 C2R C4R H3R CONECT N40 3 C38 HN40 HN4A CONECT C41 4 C8 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 HN45 HN4B CONECT C46 4 C12 H46 H46A H46B CONECT C47 4 C12 H47 H47A H47B CONECT C48 4 C13 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT N4B 2 C5B C9B CONECT C4R 4 C3R C5R O6R H4R CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 HN52 HN5A CONECT C53 4 C15 H53 H53A H53B CONECT C54 4 C17 H54 H54A H54B CONECT C55 4 C17 C56 H55 H55A CONECT C56 4 C55 C57 H56 H56A CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C1P C57 HN59 CONECT C5B 3 N4B N6B H5B CONECT C5R 4 C4R O8R H5R H5RA CONECT C60 4 C18 C61 H60 H60A CONECT C61 3 C60 N62 O63 CONECT N62 3 C61 HN62 HN6A CONECT O63 1 C61 CONECT N6B 2 C5B C7B CONECT O6R 2 C1R C4R CONECT N7A 3 C7B HN7A HN7B CONECT C7B 3 N6B N7A C8B CONECT O7R 2 C2R HO7R CONECT C8B 3 N1B C7B C9B CONECT O8R 2 C5R HO8R CONECT C9B 3 N3B N4B C8B CONECT H3 1 C3 CONECT H5 1 O5 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H1R 1 C1R CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT H2B 1 C2B CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H2R 1 C2R CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H3R 1 C3R CONECT HN40 1 N40 CONECT HN4A 1 N40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HN45 1 N45 CONECT HN4B 1 N45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H4R 1 C4R CONECT HN52 1 N52 CONECT HN5A 1 N52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT HN59 1 N59 CONECT H5B 1 C5B CONECT H5R 1 C5R CONECT H5RA 1 C5R CONECT H60 1 C60 CONECT H60A 1 C60 CONECT HN62 1 N62 CONECT HN6A 1 N62 CONECT HN7A 1 N7A CONECT HN7B 1 N7A CONECT HO7R 1 O7R CONECT HO8R 1 O8R CONECT H10 1 C10 END HET BVQ 171 HETNAM BVQ NORPSEUDO-B12 FORMUL BVQ C57 H82 Co1 N16 O14 P1 5+ RESIDUE BW2 53 CONECT O22 2 C22 H22 CONECT C22 3 O22 O23 C21 CONECT O23 1 C22 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C18 H201 H202 CONECT C18 4 C20 N C19 H18 CONECT N 3 C18 C17 HN CONECT C17 3 N O17 C11 CONECT O17 1 C17 CONECT C11 3 C17 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 S10 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT S10 4 C14 O2 O1 N9 CONECT O2 1 S10 CONECT O1 1 S10 CONECT N9 3 S10 C6 HN9 CONECT C6 3 N9 C5 C7 CONECT C5 3 C6 C4A H5 CONECT C4A 3 C5 C8A C4 CONECT C8A 3 C4A N1 C8 CONECT N1 2 C8A C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 C4A N3 O4 CONECT O4 1 C4 CONECT C8 3 C8A C7 H8 CONECT C7 3 C6 C8 H7 CONECT C19 3 C18 O19 O20 CONECT O19 1 C19 CONECT O20 2 C19 H20 CONECT H22 1 O22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H18 1 C18 CONECT HN 1 N CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H20 1 O20 END HET BW2 53 HETSYN BW2 BW2315U89UC HETNAM BW2 N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)AMINO] HETNAM 2 BW2 SULFONYL}BENZOYL)GLUTAMIC ACID FORMUL BW2 C20 H19 N5 O8 S1 RESIDUE BWD 23 CONECT N1 3 C2 C6 C7 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 BR5 C6 CONECT BR5 1 C5 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 H81 H82 CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 H92O CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H81 1 N8 CONECT H82 1 N8 CONECT H92O 1 O92 END HET BWD 23 HETSYN BWD BROMO-WILLARDIINE HETNAM BWD 2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1 HETNAM 2 BWD -YL)-PROPIONIC ACID FORMUL BWD C7 H8 Br1 N3 O4 RESIDUE BWG 36 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C13 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C13 3 N1 S14 N17 CONECT S14 2 C13 C16 CONECT C15 3 C16 N17 H15 CONECT C16 3 S14 C15 C18 CONECT N17 2 C13 C15 CONECT C18 3 C16 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 H20 H20A H20B CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET BWG 36 HETNAM BWG N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-ma HETNAM 2 BWG nnopyranosylamine FORMUL BWG C11 H16 N2 O6 S1 RESIDUE BWP 53 CONECT C22 4 O21 C23 H221 H222 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 N5 N14 CONECT C4 3 C3 N5 N7 CONECT C3 3 C2 C4 BR CONECT N5 2 C6 C4 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 H12 CONECT C17 3 C16 C18 H17 CONECT C16 3 C17 C15 H16 CONECT C13 3 C8 C12 H13 CONECT C15 3 C16 C20 N14 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C22 C18 CONECT N7 3 C4 C8 H7 CONECT N14 3 C6 C15 H14 CONECT BR 1 C3 CONECT C23 4 C22 C24 O28 H23 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H261 H262 H263 CONECT C27 4 N25 H271 H272 H273 CONECT O28 2 C23 H28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H7 1 N7 CONECT H14 1 N14 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 O28 END HET BWP 53 HETNAM BWP (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENO HETNAM 2 BWP XY}-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL BWP C21 H24 Br1 N5 O2 RESIDUE BX1 52 CONECT C01 4 O02 H011 H012 H013 CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C26 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 C22 CONECT C06 3 C05 C07 N21 CONECT C07 3 C06 N08 H07 CONECT N08 2 C07 C09 CONECT C09 3 N08 N10 C11 CONECT N10 3 C09 H101 H102 CONECT C11 3 C09 N12 N21 CONECT N12 3 C11 C13 C20 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C19 H15 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 H18 CONECT C19 4 C15 C20 H191 H192 CONECT C20 4 N12 C19 H201 H202 CONECT N21 2 C06 C11 CONECT C22 3 C05 C23 H22 CONECT C23 3 C22 O24 C26 CONECT O24 2 C23 C25 CONECT C25 4 O24 H251 H252 H253 CONECT C26 3 C03 C23 O27 CONECT O27 2 C26 C28 CONECT C28 4 O27 H281 H282 H283 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H04 1 C04 CONECT H22 1 C22 CONECT H07 1 C07 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 O18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET BX1 52 HETNAM BX1 1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piper HETNAM 2 BX1 idine-4-carboxylic acid FORMUL BX1 C19 H24 N4 O5 RESIDUE BX2 54 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C3 C7 CONECT O1 1 C11 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C11 C12 C13 CONECT C3 3 N1 C2 C4 CONECT N3 2 C10 C12 CONECT C4 3 C3 C5 H4 CONECT N4 3 C12 HN4 HN4A CONECT C5 3 C4 C6 C10 CONECT N5 2 C21 C22 CONECT C6 3 C5 C7 H6 CONECT N6 2 C22 C23 CONECT C7 3 N1 C6 C8 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 N3 C5 C11 C14 CONECT C11 3 O1 N2 C10 CONECT C12 3 N2 N3 N4 CONECT C13 4 N2 H13 H13A H13B CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 3 C18 C21 C23 CONECT C21 3 N5 C20 H21 CONECT C22 3 N5 N6 H22 CONECT C23 3 N6 C20 H23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET BX2 54 HETNAM BX2 (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3- HETNAM 2 BX2 pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one FORMUL BX2 C23 H24 N6 O1 RESIDUE BX3 64 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN31 HN32 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 C12 CONECT C9 3 C4 C8 H9 CONECT C10 3 C7 C11 H10 CONECT C11 3 C10 C13 H11 CONECT C12 3 C8 C13 H12 CONECT C13 3 C11 C12 C14 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C22 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C15 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 HO4 CONECT O25 2 C19 C26 CONECT C26 4 O25 C27 C30 H26 CONECT C27 4 C26 C34 H271 H272 CONECT N28 3 C29 C31 C34 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C26 C29 H301 H302 CONECT C31 3 N28 N32 C33 CONECT N32 2 C31 HN3 CONECT C33 4 C31 H331 H332 H333 CONECT C34 4 C27 N28 H341 H342 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO4 1 O24 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN3 1 N32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET BX3 64 HETSYN BX3 BX5633 HETNAM BX3 (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDI HETNAM 2 BX3 NO-2-NAPHTHYL)PROPIONIC ACID FORMUL BX3 C27 H30 N4 O3 RESIDUE BX7 60 CONECT I01 1 C28 CONECT S02 2 C31 C34 CONECT O03 1 C16 CONECT O04 1 C29 CONECT N05 3 C14 C15 C16 CONECT N06 3 C16 C17 H1 CONECT N07 3 C21 C26 H2 CONECT N08 3 C22 C27 H3 CONECT N09 3 C23 C29 H4 CONECT N10 2 C26 C27 CONECT N11 2 C27 C30 CONECT C12 4 C13 C15 H5 H6 CONECT C13 4 C12 C14 H7 H8 CONECT C14 4 N05 C13 H9 H10 CONECT C15 4 N05 C12 H11 H12 CONECT C16 3 O03 N05 N06 CONECT C17 3 N06 C18 C20 CONECT C18 3 C17 C22 H13 CONECT C19 4 C21 C23 H14 H15 CONECT C20 3 C17 C24 H16 CONECT C21 4 N07 C19 H17 H18 CONECT C22 3 N08 C18 C25 CONECT C23 4 N09 C19 H19 H20 CONECT C24 3 C20 C25 H21 CONECT C25 3 C22 C24 H22 CONECT C26 3 N07 N10 C28 CONECT C27 3 N08 N10 N11 CONECT C28 3 I01 C26 C30 CONECT C29 3 O04 N09 C31 CONECT C30 3 N11 C28 H23 CONECT C31 3 S02 C29 C32 CONECT C32 3 C31 C33 H24 CONECT C33 3 C32 C34 H25 CONECT C34 3 S02 C33 H26 CONECT H1 1 N06 CONECT H2 1 N07 CONECT H3 1 N08 CONECT H4 1 N09 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C30 CONECT H24 1 C32 CONECT H25 1 C33 CONECT H26 1 C34 END HET BX7 60 HETNAM BX7 N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propy HETNAM 2 BX7 l}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carbo HETNAM 3 BX7 xamide FORMUL BX7 C23 H26 I1 N7 O2 S1 RESIDUE BXA 8 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 BR2 H2 H2A CONECT O2 2 C1 HO2 CONECT BR2 1 C2 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 END HET BXA 8 HETNAM BXA bromoacetic acid FORMUL BXA C2 H3 Br1 O2 RESIDUE BXB 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 CL10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL11 CONECT C7 3 C1 N8 O9 CONECT N8 3 C7 C12 HN8 CONECT O9 1 C7 CONECT CL10 1 C2 CONECT CL11 1 C6 CONECT C12 4 N8 C13 H12 H12A CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O21 CONECT C17 3 C16 C18 O19 CONECT C18 3 C13 C17 H18 CONECT O19 2 C17 C20 CONECT C20 4 O19 O21 H20 H20A CONECT O21 2 C16 C20 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 END HET BXB 32 HETNAM BXB N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide FORMUL BXB C15 H11 Cl2 N1 O3 RESIDUE BXC 80 CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAB 4 CAA CAC CAD HAB CONECT CAC 4 CAB HAC HACA HACB CONECT CAD 4 CAB CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH CAI HAG CONECT CAH 4 CAG HAH HAHA HAHB CONECT CAI 4 CAG CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM CAN HAL CONECT CAM 4 CAL HAM HAMA HAMB CONECT CAN 4 CAL CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR CAS HAQ CONECT CAR 4 CAQ HAR HARA HARB CONECT CAS 4 CAQ CAT HAS HASA CONECT CAT 4 CAS OAU HAT HATA CONECT OAU 2 CAT CAV CONECT CAV 4 OAU OAW CBC HAV CONECT OAW 2 CAV CAX CONECT CAX 4 OAW CAY HAX HAXA CONECT CAY 4 CAX OAZ CBA HAY CONECT OAZ 2 CAY HOAZ CONECT CBA 4 CAY OBB CBC HBA CONECT OBB 2 CBA HOBB CONECT CBC 4 CAV CBA OBD HBC CONECT OBD 2 CBC HOBD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HOAZ 1 OAZ CONECT HBA 1 CBA CONECT HOBB 1 OBB CONECT HBC 1 CBC CONECT HOBD 1 OBD END HET BXC 80 HETNAM BXC (3R,7R,11R)-3,7,11,15-tetramethylhexadecyl alpha-D-ribo HETNAM 2 BXC pyranoside FORMUL BXC C25 H50 O5 RESIDUE BXD 78 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 4 C2 O7 C68 H1 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C14 CONECT C9 3 C8 C10 N65 CONECT C10 3 C9 C11 F64 CONECT C11 3 C10 C13 H2 CONECT C13 3 C11 C14 C16 CONECT C14 3 C8 C13 H3 CONECT C16 4 C13 C19 H4 H5 CONECT C19 4 C16 C21 C29 H6 CONECT C21 4 C19 C23 O62 H7 CONECT C23 4 C21 C25 N34 H8 CONECT C25 4 C23 S28 H9 H10 CONECT S28 4 C25 C29 O32 O33 CONECT C29 4 C19 S28 H11 H12 CONECT O32 1 S28 CONECT O33 1 S28 CONECT N34 3 C23 C36 H13 CONECT C36 4 N34 C39 H15 H16 CONECT C39 3 C36 C40 C47 CONECT C40 3 C39 C42 H17 CONECT C42 3 C40 C43 C49 CONECT C43 3 C42 C45 H18 CONECT C45 3 C43 C47 H19 CONECT C47 3 C39 C45 H20 CONECT C49 4 C42 C50 C54 C58 CONECT C50 4 C49 H21 H22 H23 CONECT C54 4 C49 H24 H25 H26 CONECT C58 4 C49 H27 H28 H29 CONECT O62 2 C21 H30 CONECT F64 1 C10 CONECT N65 3 C9 H31 H32 CONECT C68 4 C5 O71 H33 H34 CONECT O71 2 C68 C72 CONECT C72 4 O71 C75 H35 H36 CONECT C75 4 C72 H37 H38 H39 CONECT H1 1 C5 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C19 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C25 CONECT H10 1 C25 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H13 1 N34 CONECT H15 1 C36 CONECT H16 1 C36 CONECT H17 1 C40 CONECT H18 1 C43 CONECT H19 1 C45 CONECT H20 1 C47 CONECT H21 1 C50 CONECT H22 1 C50 CONECT H23 1 C50 CONECT H24 1 C54 CONECT H25 1 C54 CONECT H26 1 C54 CONECT H27 1 C58 CONECT H28 1 C58 CONECT H29 1 C58 CONECT H30 1 O62 CONECT H31 1 N65 CONECT H32 1 N65 CONECT H33 1 C68 CONECT H34 1 C68 CONECT H35 1 C72 CONECT H36 1 C72 CONECT H37 1 C75 CONECT H38 1 C75 CONECT H39 1 C75 END HET BXD 78 HETNAM BXD (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoro HETNAM 2 BXD propan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl HETNAM 3 BXD )amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide FORMUL BXD C28 H38 F4 N2 O5 S1 RESIDUE BXF 19 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 F C3 H2 CONECT F 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET BXF 19 HETNAM BXF 2-deoxy-2-fluoro-beta-D-xylopyranose FORMUL BXF C5 H9 F1 O4 RESIDUE BXL 48 CONECT C1 3 C2 C6 H1 CONECT N1 3 C5 C7 HN1 CONECT O1 1 C7 CONECT C2 3 C1 C3 H2 CONECT N2 3 C14 C15 HN2 CONECT O2 1 C14 CONECT C3 3 C2 C4 H3 CONECT N3 3 C20 HN3 HN3A CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 O1 C8 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 N2 O2 C13 CONECT C15 3 N2 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N3 C15 C19 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET BXL 48 HETNAM BXL (3E)-N~8~-(2-aminophenyl)-N~1~-phenyloct-3-enediamide FORMUL BXL C20 H23 N3 O2 RESIDUE BXO 15 CONECT C4 4 C3 H4 H4A H4B CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 HO1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT HO1 1 O1 END HET BXO 15 HETSYN BXO n-Butyraldoxime HETNAM BXO (1Z)-butanal oxime FORMUL BXO C4 H9 N1 O1 RESIDUE BXP 37 CONECT O4B 2 C4B HO4B CONECT C4B 4 O4B C3B C5B H4B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2B CONECT C5B 4 C4B O5B H5B1 H5B2 CONECT O5B 2 C5B C1B CONECT C1B 4 C2B O5B O4A H1B CONECT O4A 2 C1B C4A CONECT C4A 4 O4A C3A C5A H4A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HO3A CONECT C5A 4 C4A O5A H5A1 H5A2 CONECT O5A 2 C5A C1A CONECT C1A 4 O5A C2A H1A1 O1A CONECT C2A 4 C3A C1A O2A H2A CONECT O2A 2 C2A HO2A CONECT HO4B 1 O4B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H1B 1 C1B CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H1A1 1 C1A CONECT O1A 2 C1A HO1A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT HO1A 1 O1A END HET BXP 37 HETSYN BXP XYLOBIOSE HETNAM BXP 4-O-beta-D-xylopyranosyl-beta-D-xylopyranose FORMUL BXP C10 H18 O9 RESIDUE BXQ 71 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 4 C2 O7 C9 H1 CONECT O7 2 C5 H2 CONECT C9 4 C5 C12 H3 H4 CONECT C12 3 C9 C13 C18 CONECT C13 3 C12 C14 N69 CONECT C14 3 C13 C15 F68 CONECT C15 3 C14 C17 H5 CONECT C17 3 C15 C18 C20 CONECT C18 3 C12 C17 H6 CONECT C20 4 C17 C23 H7 H8 CONECT C23 4 C20 C25 C33 H9 CONECT C25 4 C23 C27 O66 H10 CONECT C27 4 C25 C29 N38 H11 CONECT C29 4 C27 S32 H12 H13 CONECT S32 4 C29 C33 O36 O37 CONECT C33 4 C23 S32 H14 H15 CONECT O36 1 S32 CONECT O37 1 S32 CONECT N38 3 C27 C40 H16 CONECT C40 4 N38 C43 H18 H19 CONECT C43 3 C40 C44 C51 CONECT C44 3 C43 C46 H20 CONECT C46 3 C44 C47 C53 CONECT C47 3 C46 C49 H21 CONECT C49 3 C47 C51 H22 CONECT C51 3 C43 C49 H23 CONECT C53 4 C46 C54 C58 C62 CONECT C54 4 C53 H24 H25 H26 CONECT C58 4 C53 H27 H28 H29 CONECT C62 4 C53 H30 H31 H32 CONECT O66 2 C25 H33 CONECT F68 1 C14 CONECT N69 3 C13 H34 H35 CONECT H1 1 C5 CONECT H2 1 O7 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C15 CONECT H6 1 C18 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C23 CONECT H10 1 C25 CONECT H11 1 C27 CONECT H12 1 C29 CONECT H13 1 C29 CONECT H14 1 C33 CONECT H15 1 C33 CONECT H16 1 N38 CONECT H18 1 C40 CONECT H19 1 C40 CONECT H20 1 C44 CONECT H21 1 C47 CONECT H22 1 C49 CONECT H23 1 C51 CONECT H24 1 C54 CONECT H25 1 C54 CONECT H26 1 C54 CONECT H27 1 C58 CONECT H28 1 C58 CONECT H29 1 C58 CONECT H30 1 C62 CONECT H31 1 C62 CONECT H32 1 C62 CONECT H33 1 O66 CONECT H34 1 N69 CONECT H35 1 N69 END HET BXQ 71 HETNAM BXQ (3S,4S,5R)-3-{4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro- HETNAM 2 BXQ 2-hydroxypropyl]benzyl}-5-[(3-tert-butylbenzyl)amino]te HETNAM 3 BXQ trahydro-2H-thiopyran-4-ol 1,1-dioxide FORMUL BXQ C26 H34 F4 N2 O4 S1 RESIDUE BXR 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 N8 CONECT CL7 1 C3 CONECT N8 3 C6 C9 N12 CONECT C9 3 N8 N10 H9 CONECT N10 2 C9 N11 CONECT N11 2 N10 N12 CONECT N12 2 N8 N11 CONECT C13 4 C5 C14 H13 H13A CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 HN15 HN1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT HN1A 1 N15 END HET BXR 25 HETNAM BXR 2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethanamine FORMUL BXR C9 H10 Cl1 N5 RESIDUE BXW 21 CONECT O19 2 C20 HO19 CONECT C20 3 O19 C21 O22 CONECT C21 3 C20 C23 C25 CONECT O22 1 C20 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C27 H24 CONECT C25 3 C21 C26 H25 CONECT C26 3 C25 C27 S31 CONECT C27 3 C24 C26 N28 CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 C30 O32 CONECT C30 4 C29 S31 H30 H30A CONECT S31 2 C26 C30 CONECT O32 1 C29 CONECT HO19 1 O19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H30A 1 C30 END HET BXW 21 HETNAM BXW 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic aci HETNAM 2 BXW d FORMUL BXW C9 H7 N1 O3 S1 RESIDUE BXX 20 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O4 O1 H1 CONECT O4 2 C1 C4 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 O4 C3 C5 H4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 C5 HO5 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT O1 2 C1 H10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H10 1 O1 END HET BXX 20 HETNAM BXX beta-D-arabinofuranose FORMUL BXX C5 H10 O5 RESIDUE BXY 20 CONECT O5 2 C5 HO5 CONECT C5 4 O5 C4 H5 H5A CONECT C4 4 C5 C3 O4 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O4 O1 H1 CONECT O4 2 C4 C1 CONECT HO5 1 O5 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT O1 2 C1 H10 CONECT H1 1 C1 CONECT H10 1 O1 END HET BXY 20 HETNAM BXY alpha-D-arabinofuranose FORMUL BXY C5 H10 O5 RESIDUE BXZ 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O1 CONECT O1 2 C6 HO1 CONECT O2 2 C4 N1 CONECT N1 2 O2 C7 CONECT C7 3 C3 N1 C8 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 BR1 CONECT C11 3 C10 C12 O4 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 O3 CONECT O3 2 C13 HO3 CONECT O4 2 C11 HO4 CONECT BR1 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET BXZ 27 HETNAM BXZ 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3- HETNAM 2 BXZ diol FORMUL BXZ C13 H8 Br1 N1 O4 RESIDUE BY6 199 CONECT NA 3 C1 HNA HNAA CONECT C2 4 C1 C3 NB H2 CONECT C1 3 NA C2 O1 CONECT O1 1 C1 CONECT NC 3 C3 C6 HNC CONECT C3 4 C2 NC H3 H3A CONECT NB 3 C2 HNB HNBA CONECT ND 3 C4 HND HNDA CONECT C5 4 C4 C6 H5 H5A CONECT C4 3 ND C5 O4 CONECT O4 1 C4 CONECT C8 3 C9 NE NF CONECT C9 3 C8 C10 CA CONECT C10 3 C9 NG C12 CONECT NG 2 C10 C7 CONECT C7 3 NG NE C6 CONECT NE 2 C8 C7 CONECT C6 4 NC C5 C7 H6 CONECT NF 3 C8 HNF HNFA CONECT CA 4 C9 HA HAA HAB CONECT C12 3 C10 O12 NH CONECT O12 1 C12 CONECT NH 3 C12 C13 HNH CONECT C13 4 NH C30 C14 H13 CONECT C30 3 C13 O30 NK CONECT O30 1 C30 CONECT C14 4 C13 C27 OH1 H14 CONECT C27 3 C14 NJ C28 CONECT OH1 2 C14 C63 CONECT NJ 2 C27 C29 CONECT C28 3 C27 NI H28 CONECT C29 3 NJ NI H29 CONECT NI 3 C28 C29 HNI CONECT NK 3 C30 C31 HNK CONECT C34 4 C36 C33 CC H34 CONECT C36 3 C34 O36 NL CONECT O36 1 C36 CONECT OH2 2 C33 HOH2 CONECT C31 4 NK CB C33 H31 CONECT CB 4 C31 HB HBA HBB CONECT C33 4 C34 OH2 C31 H33 CONECT CC 4 C34 HC HCA HCB CONECT NL 3 C36 C37 HNL CONECT C37 4 NL C40 C38 H37 CONECT C40 3 C37 O40 NM CONECT O40 1 C40 CONECT C38 4 C37 OH3 CD H38 CONECT OH3 2 C38 HOH3 CONECT CD 4 C38 HD HDA HDB CONECT NM 3 C40 C41 HNM CONECT C42 4 C43 C41 H42 H42A CONECT C49 3 O49 C48 NP CONECT O49 1 C49 CONECT C43 3 C42 S43 NN CONECT C41 4 NM C42 H41 H41A CONECT S43 2 C43 C44 CONECT C44 3 S43 C45 H44 CONECT C45 3 C44 NN C46 CONECT NN 2 C43 C45 CONECT C47 3 C48 S46 H47 CONECT C48 3 C49 C47 NO CONECT NO 2 C48 C46 CONECT C46 3 C45 NO S46 CONECT S46 2 C47 C46 CONECT NP 3 C49 HNP C50 CONECT O59 2 C59 HO59 CONECT O58 2 C58 HO58 CONECT C61 4 O61 C60 H61 H61A CONECT O61 2 C61 HO61 CONECT O56 2 C57 C64 CONECT C60 4 C61 O62 C59 H60 CONECT O62 2 C60 C63 CONECT C63 4 OH1 O62 C57 H63 CONECT C57 4 O56 C63 C58 H57 CONECT C58 4 O58 C57 C59 H58 CONECT C59 4 O59 C60 C58 H59 CONECT C69 4 C68 C64 O69 H69 CONECT C68 4 C69 C67 O68 H68 CONECT C67 4 C68 C65 O67 H67 CONECT C65 4 C67 O64 C66 H65 CONECT O64 2 C65 C64 CONECT C64 4 O56 C69 O64 H64 CONECT O68 2 C68 C70 CONECT O67 2 C67 HO67 CONECT O69 2 C69 HO69 CONECT NQ 3 C70 HNQ HNQA CONECT C70 3 O68 NQ O70 CONECT O70 1 C70 CONECT O66 2 C66 HO66 CONECT C66 4 C65 O66 H66 H66A CONECT HNA 1 NA CONECT HNAA 1 NA CONECT H2 1 C2 CONECT HNC 1 NC CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HNB 1 NB CONECT HNBA 1 NB CONECT HND 1 ND CONECT HNDA 1 ND CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HNF 1 NF CONECT HNFA 1 NF CONECT HA 1 CA CONECT HAA 1 CA CONECT HAB 1 CA CONECT HNH 1 NH CONECT H13 1 C13 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HNI 1 NI CONECT HNK 1 NK CONECT H34 1 C34 CONECT HOH2 1 OH2 CONECT H31 1 C31 CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT H33 1 C33 CONECT HC 1 CC CONECT HCA 1 CC CONECT HCB 1 CC CONECT HNL 1 NL CONECT H37 1 C37 CONECT H38 1 C38 CONECT HOH3 1 OH3 CONECT HD 1 CD CONECT HDA 1 CD CONECT HDB 1 CD CONECT HNM 1 NM CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H44 1 C44 CONECT H47 1 C47 CONECT HNP 1 NP CONECT HO59 1 O59 CONECT HO58 1 O58 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H60 1 C60 CONECT H63 1 C63 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H69 1 C69 CONECT H68 1 C68 CONECT H67 1 C67 CONECT H65 1 C65 CONECT H64 1 C64 CONECT HO67 1 O67 CONECT HO69 1 O69 CONECT HNQ 1 NQ CONECT HNQA 1 NQ CONECT HO66 1 O66 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT C50 4 NP C52 H50 H50A CONECT C52 4 C50 C53 H75 H76 CONECT C53 4 C52 N18 H77 H78 CONECT N18 3 C53 C54 H79 CONECT C54 4 N18 C55 H80 H81 CONECT C55 4 C54 C56 H82 H83 CONECT C56 4 C55 C571 H84 H85 CONECT C571 4 C56 N19 H86 H87 CONECT N19 3 C571 C581 H88 CONECT C581 4 N19 C591 H89 H90 CONECT C591 4 C581 C601 H91 H92 CONECT C601 4 C591 N20 H93 H94 CONECT N20 3 C601 H95 H96 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H75 1 C52 CONECT H76 1 C52 CONECT H77 1 C53 CONECT H78 1 C53 CONECT H79 1 N18 CONECT H80 1 C54 CONECT H81 1 C54 CONECT H82 1 C55 CONECT H83 1 C55 CONECT H84 1 C56 CONECT H85 1 C56 CONECT H86 1 C571 CONECT H87 1 C571 CONECT H88 1 N19 CONECT H89 1 C581 CONECT H90 1 C581 CONECT H91 1 C591 CONECT H92 1 C591 CONECT H93 1 C601 CONECT H94 1 C601 CONECT H95 1 N20 CONECT H96 1 N20 END HET BY6 199 HETSYN BY6 Bleomycin A6 HETNAM BY6 [(2S,3R,4R,5S,6S)-2-[(3R,4R,5R,6R)-2-[(1R,2S)-2-[[6-ami HETNAM 2 BY6 no-2-[(1S)-3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3 HETNAM 3 BY6 -oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2 HETNAM 4 BY6 S,3R,4R)-5-[[(2R,3S)-1-[2-[4-[4-[3-[4-(3-aminopropylami HETNAM 5 BY6 no)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-th HETNAM 6 BY6 iazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino] HETNAM 7 BY6 -3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(3H-imida HETNAM 8 BY6 zol-4-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl) HETNAM 9 BY6 oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] HETNAM 10 BY6 carbamate FORMUL BY6 C60 H96 N20 O21 S2 RESIDUE BYA 25 CONECT C2 3 C4 O3 O1 CONECT C4 4 C2 C5 H4 H4A CONECT C5 4 C4 N6 H5 H5A CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 C9 O8 CONECT C9 3 C7 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT O8 1 C7 CONECT O3 2 C2 HO3 CONECT O1 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN6 1 N6 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO3 1 O3 END HET BYA 25 HETNAM BYA N-(phenylcarbonyl)-beta-alanine FORMUL BYA C10 H11 N1 O3 RESIDUE BYC 96 CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5D CONECT C1B 3 S1P C2B O57 CONECT C1D 4 C2D O4D N9A H1D CONECT S1P 2 C1B C2P CONECT C2A 3 N1A N3A H2A CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 3 C1B C3B C7B CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 3 C2B C4B H3B CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5M N9A CONECT O4A 2 P2A HO4A CONECT C4B 3 C3B C5B H4B CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT N4P 3 C3P C5P HN4P CONECT O57 1 C1B CONECT O5A 1 P2A CONECT C5B 3 C4B C6B H5B CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 P1A C5D CONECT C5M 3 C4A C6A N7A CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5M N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6B 3 C5B C7B H6B CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5M C8A CONECT O7A 2 P3D HO7A CONECT C7B 3 C2B C6B H7B CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 1 P3D CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1D C4A C8A CONECT O9A 2 P3D HO9A CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT H1D 1 C1D CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3D 1 C3D CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT HO4A 1 O4A CONECT H4B 1 C4B CONECT H4D 1 C4D CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6B 1 C6B CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT HO7A 1 O7A CONECT H7B 1 C7B CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT HN8P 1 N8P CONECT HO9A 1 O9A CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET BYC 96 HETNAM BYC benzoyl coenzyme A FORMUL BYC C28 H40 N7 O17 P3 S1 RESIDUE BYE 36 CONECT C2 3 C3 C7 CL1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT F5 1 C21 CONECT C6 3 C5 C7 H4 CONECT F6 1 C21 CONECT C7 3 C2 C6 N8 CONECT F7 1 C21 CONECT N8 3 C7 N9 C11 CONECT N9 2 N8 C10 CONECT C10 3 N9 C12 H5 CONECT C11 3 N8 C12 N13 CONECT C12 3 C10 C11 C16 CONECT N13 3 C11 C14 H6 CONECT C14 3 N13 N15 C18 CONECT N15 2 C14 C16 CONECT C16 3 C12 N15 O17 CONECT O17 1 C16 CONECT C18 4 C14 C19 H7 H8 CONECT C19 4 C18 C20 C21 H9 CONECT C20 4 C19 H10 H11 H12 CONECT C21 4 F5 F6 F7 C19 CONECT CL1 1 C2 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 N13 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 END HET BYE 36 HETNAM BYE 1-(2-chlorophenyl)-6-[(2S)-3,3,3-trifluoro-2-methylprop HETNAM 2 BYE yl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one FORMUL BYE C15 H12 Cl1 F3 N4 O1 RESIDUE BYG 72 CONECT C1 3 O11 O12 CA1 CONECT N1 3 CA1 HN1 HN1A CONECT S1 2 CE6 CF4 CONECT C2 3 O2 N3 CA2 CONECT N2 3 CA2 CD1 HN2 CONECT O2 1 C2 CONECT C3 3 O31 O32 CA3 CONECT N3 3 C2 CA3 HN3 CONECT CI 3 CL NA1 CF7 CONECT CL 3 CI NA3 CF4 CONECT O11 2 C1 HO11 CONECT O12 1 C1 CONECT O31 1 C3 CONECT O32 2 C3 HO32 CONECT CA1 4 C1 N1 CB1 HA1 CONECT NA1 2 CI OA2 CONECT CA2 4 C2 N2 CB2 HA2 CONECT OA2 2 NA1 NA3 CONECT CA3 4 C3 N3 HA3 HA3A CONECT NA3 2 CL OA2 CONECT OA3 1 NA4 CONECT NA4 3 OA3 OA4 CF7 CONECT OA4 1 NA4 CONECT OA5 2 CE1 HOA5 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CB2 4 CA2 SG2 HB2 HB2A CONECT CD1 3 N2 OE1 CG1 CONECT CE1 4 OA5 CE2 HE1 HE1A CONECT OE1 1 CD1 CONECT CE2 4 CE1 CE3 HE2 HE2A CONECT CE3 4 CE2 CE4 HE3 HE3A CONECT CE4 4 CE3 CE5 HE4 HE4A CONECT CE5 4 CE4 CE6 HE5 HE5A CONECT CE6 4 S1 CE5 HE6 HE6A CONECT CF4 4 S1 CL CF5 SG2 CONECT CF5 4 CF4 CF6 HF5 HF5A CONECT CF6 3 CF5 CF7 HF6 CONECT CF7 3 CI NA4 CF6 CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT SG2 2 CB2 CF4 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HOA5 1 OA5 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HE1 1 CE1 CONECT HE1A 1 CE1 CONECT HE2 1 CE2 CONECT HE2A 1 CE2 CONECT HE3 1 CE3 CONECT HE3A 1 CE3 CONECT HE4 1 CE4 CONECT HE4A 1 CE4 CONECT HE5 1 CE5 CONECT HE5A 1 CE5 CONECT HE6 1 CE6 CONECT HE6A 1 CE6 CONECT HF5 1 CF5 CONECT HF5A 1 CF5 CONECT HF6 1 CF6 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HO11 1 O11 CONECT HO32 1 O32 END HET BYG 72 HETNAM BYG L-gamma-glutamyl-S-{(4R)-4-[(6-hydroxyhexyl)sulfanyl]-7 HETNAM 2 BYG -nitro-4,5-dihydro-2,1,3-benzoxadiazol-4-yl}-L-cysteiny HETNAM 3 BYG lglycine FORMUL BYG C22 H32 N6 O10 S2 RESIDUE BYH 39 CONECT CAA 4 NAV HAA HAAA HAAB CONECT SAB 1 CAQ CONECT CAC 3 CAD CAG HAC CONECT CAD 3 CAC CAH HAD CONECT CAE 3 CAF CAI HAE CONECT CAF 3 CAE CAJ HAF CONECT CAG 3 CAC CAR HAG CONECT CAH 3 CAD CAS HAH CONECT CAI 3 CAE CAT HAI CONECT CAJ 3 CAF CAU HAJ CONECT CAK 4 CAL SAO HAK HAKA CONECT CAL 4 CAK NAW HAL HALA CONECT NAM 3 CAP CAR HNAM CONECT NAN 2 CAP CAS CONECT SAO 2 CAK CAP CONECT CAP 3 NAM NAN SAO CONECT CAQ 3 SAB NAV NAW CONECT CAR 3 CAG NAM CAS CONECT CAS 3 CAH NAN CAR CONECT CAT 3 CAI CAU NAV CONECT CAU 3 CAJ CAT NAW CONECT NAV 3 CAA CAQ CAT CONECT NAW 3 CAL CAQ CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAM 1 NAM END HET BYH 39 HETNAM BYH 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-1,3- HETNAM 2 BYH dihydro-2H-benzimidazole-2-thione FORMUL BYH C17 H16 N4 S2 RESIDUE BYM 24 CONECT C1 3 N2 C5 O7 CONECT C3 3 N2 S4 O6 CONECT C8 3 C9 C11 O10 CONECT C9 3 C8 C13 O12 CONECT C11 3 C8 C15 H11 CONECT C13 3 C9 C16 H13 CONECT C14 4 O10 O12 F17 F19 CONECT C15 3 C11 C16 C18 CONECT C16 3 C13 C15 H16 CONECT N2 3 C1 C3 HN2 CONECT S4 2 C3 C5 CONECT C5 3 C1 S4 C18 CONECT O6 1 C3 CONECT O7 1 C1 CONECT O10 2 C8 C14 CONECT O12 2 C9 C14 CONECT F17 1 C14 CONECT C18 3 C15 C5 H18 CONECT F19 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H18 1 C18 END HET BYM 24 HETNAM BYM (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1 HETNAM 2 BYM ,3-THIAZOLIDINE-2,4-DIONE FORMUL BYM C11 H5 F2 N1 O4 S1 RESIDUE BYP 53 CONECT C22 4 O21 C23 H221 H222 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 N5 N14 CONECT C4 3 C3 N5 N7 CONECT C3 3 C2 C4 BR CONECT N5 2 C6 C4 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 H12 CONECT C17 3 C16 C18 H17 CONECT C16 3 C17 C15 H16 CONECT C13 3 C8 C12 H13 CONECT C15 3 C16 C20 N14 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C22 C18 CONECT N7 3 C4 C8 H7 CONECT N14 3 C6 C15 H14 CONECT BR 1 C3 CONECT C23 4 C22 C24 O28 H23 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H261 H262 H263 CONECT C27 4 N25 H271 H272 H273 CONECT O28 2 C23 H28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H7 1 N7 CONECT H14 1 N14 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 O28 END HET BYP 53 HETNAM BYP (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENO HETNAM 2 BYP XY}-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL BYP C21 H24 Br1 N5 O2 RESIDUE BYS 43 CONECT C1 4 C2 C5 C12 HC11 CONECT C2 3 C1 O3 O4 CONECT O3 1 C2 CONECT O4 2 C2 HXT1 CONECT C5 4 C1 C6 HC51 HC52 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 HC71 CONECT C8 3 C7 C9 HC81 CONECT C9 3 C8 C10 HC91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C6 C10 H111 CONECT C12 4 C1 C13 C16 H121 CONECT C13 3 C12 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 HXT2 CONECT C16 4 C12 C17 H161 H162 CONECT C17 3 C16 C18 C25 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 O20 C23 CONECT O20 2 C19 C21 CONECT C21 4 O20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 3 C19 O22 C24 CONECT C24 3 C23 C25 H241 CONECT C25 3 C17 C24 H251 CONECT HC11 1 C1 CONECT HXT1 1 O4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT HC91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT HXT2 1 O15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H251 1 C25 END HET BYS 43 HETNAM BYS 2-BENZO[1,3]DIOXOL-5-YLMETHYL-3-BENZYL-SUCCINIC ACID FORMUL BYS C19 H18 O6 RESIDUE BYT 53 CONECT N01 3 C02 H1 H2 CONECT C02 4 N01 C03 C23 H4 CONECT C03 4 C02 C04 H5 H6 CONECT C04 4 C03 C05 H7 H8 CONECT C05 4 C04 C06 H9 H10 CONECT C06 4 C05 N07 H11 H12 CONECT N07 3 C06 C08 H13 CONECT C08 3 N07 O09 C10 CONECT O09 1 C08 CONECT C10 4 C08 C11 H14 H15 CONECT C11 4 C10 C12 H16 H17 CONECT C12 4 C11 C13 H18 H19 CONECT C13 4 C12 C14 H20 H21 CONECT C14 4 C13 S15 C22 H22 CONECT S15 2 C14 C16 CONECT C16 4 S15 C17 H23 H24 CONECT C17 4 C16 N18 C22 H25 CONECT N18 3 C17 C19 H26 CONECT C19 3 N18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H27 CONECT C22 4 C14 C17 N21 H28 CONECT C23 3 C02 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H29 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C04 CONECT H8 1 C04 CONECT H9 1 C05 CONECT H10 1 C05 CONECT H11 1 C06 CONECT H12 1 C06 CONECT H13 1 N07 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C14 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C17 CONECT H26 1 N18 CONECT H27 1 N21 CONECT H28 1 C22 CONECT H29 1 O25 END HET BYT 53 HETSYN BYT N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]im HETSYN 2 BYT idazol-4-yl]pentanoyl}-L-lysine HETNAM BYT Biocytin FORMUL BYT C16 H28 N4 O4 S1 RESIDUE BYZ 9 CONECT BR4 1 C4 CONECT C4 3 BR4 C5 C3 CONECT C5 3 C4 N1 H1 CONECT N1 3 C5 N2 H2 CONECT N2 2 N1 C3 CONECT C3 3 C4 N2 H3 CONECT H1 1 C5 CONECT H2 1 N1 CONECT H3 1 C3 END HET BYZ 9 HETNAM BYZ 4-bromo-1H-pyrazole FORMUL BYZ C3 H3 Br1 N2 RESIDUE BZ0 41 CONECT CAW 3 CAX CAV HAW CONECT CAX 3 CAW CBA HAX CONECT CBA 3 CAX CAZ HBA CONECT CAZ 3 CBA CAY HAZ CONECT CAY 3 CAZ CAV HAY CONECT CAV 3 CAW CAY CAU CONECT CAU 4 CAV NAN HAU1 HAU2 CONECT NAN 3 CAU CAO CAM CONECT CAO 3 NAN NAP CAF CONECT NAP 3 CAO HAP1 HAP2 CONECT CAM 3 NAN OAL NAD CONECT OAL 1 CAM CONECT NAD 3 CAM CAE HAD CONECT CAE 3 NAD OAA CAF CONECT OAA 1 CAE CONECT CAF 3 CAO CAE NAG CONECT NAG 3 CAF CA0 HAG CONECT OAC 1 CA0 CONECT CA0 3 NAG OAC CAT CONECT CAT 3 CA0 CAS CAK CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAI HAR CONECT CAI 3 CAR CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAT CAJ HAK CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAP1 1 NAP CONECT HAP2 1 NAP CONECT HAD 1 NAD CONECT HAG 1 NAG CONECT HAS 1 CAS CONECT HAK 1 CAK CONECT HAR 1 CAR CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET BZ0 41 HETNAM BZ0 N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid HETNAM 2 BZ0 in-5-yl)benzamide FORMUL BZ0 C18 H16 N4 O3 RESIDUE BZ1 44 CONECT C3 4 C4 C2 H31 H32 CONECT C9 3 C10 C11 C8 CONECT C10 3 C9 S2 S3 CONECT C11 4 C9 C12 N1 H11 CONECT C12 4 C11 N3 H121 H122 CONECT S1 4 N2 O3 O4 C7 CONECT C4 4 C3 O1 H41 H42 CONECT C5 4 C6 H51 H52 H53 CONECT C6 4 C5 N1 H61 H62 CONECT S2 2 C10 C7 CONECT N2 3 S1 HN21 HN22 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C7 3 S1 S2 C8 CONECT C8 3 C9 C7 H8 CONECT S3 4 C10 O2 O5 N3 CONECT O2 1 S3 CONECT O5 1 S3 CONECT N3 3 C12 S3 C2 CONECT N1 3 C11 C6 HN1 CONECT C2 4 C3 N3 H21 H22 CONECT O1 2 C4 C1 CONECT C1 4 O1 H11A H12 H13 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET BZ1 44 HETSYN BZ1 Brinzolamide HETNAM BZ1 (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIEN HETNAM 2 BZ1 O[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE FORMUL BZ1 C12 H21 N3 O5 S3 RESIDUE BZ2 18 CONECT OAA 2 CAI HOAA CONECT OAB 1 CAI CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAK HAE CONECT CAF 3 CAD CAL HAF CONECT CAG 3 CAJ CAK HAG CONECT OAH 2 CAJ CAL CONECT CAI 3 OAA OAB CAJ CONECT CAJ 3 CAG OAH CAI CONECT CAK 3 CAE CAG CAL CONECT CAL 3 CAF OAH CAK CONECT HOAA 1 OAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET BZ2 18 HETNAM BZ2 1-benzofuran-2-carboxylic acid FORMUL BZ2 C9 H6 O3 RESIDUE BZ3 20 CONECT CAA 4 OAH HAA HAAA HAAB CONECT CAB 3 CAD NAG HAB CONECT CAC 3 CAE CAI HAC CONECT CAD 3 CAB CAJ HAD CONECT CAE 3 CAC CAK HAE CONECT CAF 3 CAI CAJ HAF CONECT NAG 3 CAB CAK HNAG CONECT OAH 2 CAA CAI CONECT CAI 3 CAC CAF OAH CONECT CAJ 3 CAD CAF CAK CONECT CAK 3 CAE NAG CAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HNAG 1 NAG END HET BZ3 20 HETNAM BZ3 5-methoxy-1H-indole FORMUL BZ3 C9 H9 N1 O1 RESIDUE BZ5 39 CONECT CAK 3 CAT CAS HAK CONECT CAT 3 CAK CAI CAU CONECT CAI 3 CAT CAH HAI CONECT CAH 3 CAI CAR CAA CONECT CAR 3 CAH CAJ HAR CONECT CAJ 3 CAR CAU HAJ CONECT CAU 3 CAT CAJ SAO CONECT SAO 2 CAU CAS CONECT CAS 3 CAK SAO HAS CONECT OAN 1 CAQ CONECT CAQ 3 OAN CA0 CAW CONECT CAX 4 CAP CA0 OAF CAM CONECT CAP 3 CAX OAC OAB CONECT CA0 4 CAQ CAX CAA HA0 CONECT OAC 1 CAP CONECT OAB 2 CAP HAB CONECT OAF 2 CAX HAF CONECT CAM 4 CAX CAV HAM1 HAM2 CONECT CAV 4 CAM OAD CAW HAV CONECT OAD 2 CAV HAD CONECT CAW 4 CAQ CAV OAE HAW CONECT OAE 2 CAW HAE CONECT CAA 4 CAH CA0 HAA1 HAA2 CONECT HAK 1 CAK CONECT HAS 1 CAS CONECT HAI 1 CAI CONECT HAR 1 CAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAJ 1 CAJ CONECT HA0 1 CA0 CONECT HAW 1 CAW CONECT HAF 1 OAF CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAB 1 OAB CONECT HAV 1 CAV CONECT HAD 1 OAD CONECT HAE 1 OAE END HET BZ5 39 HETNAM BZ5 (1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-tri HETNAM 2 BZ5 hydroxy-3-oxocyclohexane-1-carboxylic acid FORMUL BZ5 C16 H16 O6 S1 RESIDUE BZ8 36 CONECT N1 2 N2 S1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 C7 S1 CONECT C6 3 C3 C21 C25 CONECT C7 3 C4 C16 C12 CONECT C16 3 C7 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 O33 CONECT C13 3 C14 C12 H13 CONECT C12 3 C7 C13 H12 CONECT C21 3 C6 C22 O30 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O29 CONECT C24 3 C23 C25 CL CONECT C25 3 C6 C24 H25 CONECT O29 2 C23 H29 CONECT O30 2 C21 H30 CONECT O33 2 C14 C34 CONECT S1 2 N1 C4 CONECT C34 4 O33 CAA H341 H342 CONECT CL 1 C24 CONECT CAA 4 C34 HAA1 HAA2 HAA3 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H30 1 O30 CONECT H29 1 O29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET BZ8 36 HETNAM BZ8 4-CHLORO-6-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL BE HETNAM 2 BZ8 NZENE-1,3-DIOL FORMUL BZ8 C16 H13 Cl1 N2 O3 S1 RESIDUE BZ9 59 CONECT N1 3 C9 C3 HN1 CONECT C4 3 C5 N2 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 H8 CONECT C10 3 C15 C17 C11 CONECT C13 3 C14 C12 H13 CONECT C15 3 C10 C14 H15 CONECT C17 3 C10 O33 C18 CONECT C20 3 C19 C11 N16 CONECT C21 3 C22 C26 C28 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 N25 H24 CONECT C26 3 C21 N25 O33 CONECT C28 3 C21 N27 C29 CONECT C35 4 N34 H35 H35A H221 CONECT N34 3 C35 C32 H231 CONECT C32 3 N34 N27 N31 CONECT N27 2 C28 C32 CONECT N31 2 C32 C30 CONECT C30 3 N31 C29 H30 CONECT C29 3 C28 C30 H29 CONECT C23 3 C22 C24 H23 CONECT N25 2 C24 C26 CONECT O33 2 C17 C26 CONECT C18 3 C17 C36 C19 CONECT C36 4 C18 H36 H36A H36B CONECT C19 3 C20 C18 H19 CONECT C14 3 C13 C15 H14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C20 C12 CONECT N16 3 C20 C9 HN16 CONECT C9 3 N1 N16 N2 CONECT N2 2 C4 C9 CONECT C3 3 N1 C4 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H23 1 C23 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H12 1 C12 CONECT HN16 1 N16 CONECT HN1 1 N1 CONECT H221 1 C35 CONECT H231 1 N34 END HET BZ9 59 HETNAM BZ9 N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridi HETNAM 2 BZ9 n-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine FORMUL BZ9 C28 H23 N7 O1 RESIDUE BZA 37 CONECT C4C 4 C9C C4A H4C1 H4C2 CONECT C9C 4 C4C O3 C8B H9C CONECT O3 2 C9C H3 CONECT C8B 4 C9C O2 C3B H8B CONECT O2 2 C8B HO2 CONECT C3B 4 C8B O1 C3A H3B CONECT O1 2 C3B H1 CONECT C3A 3 C3B C2A C4A CONECT C2A 3 C3A C1A H2A CONECT C4A 3 C4C C3A C4B CONECT C1A 3 C2A C11 H1A CONECT C5A 3 C4B C5B H5A CONECT C4B 3 C4A C5A C11 CONECT C6A 3 C7A C5B H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C9A H8A CONECT C5B 3 C5A C6A C9B CONECT C9B 3 C5B C9A C10 CONECT C11 3 C1A C4B C10 CONECT C9A 3 C8A C9B H9A CONECT C10 3 C9B C11 H10 CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H9C 1 C9C CONECT H3 1 O3 CONECT H8B 1 C8B CONECT HO2 1 O2 CONECT H3B 1 C3B CONECT H1 1 O1 CONECT H2A 1 C2A CONECT H1A 1 C1A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H10 1 C10 END HET BZA 37 HETNAM BZA 1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL FORMUL BZA C18 H16 O3 RESIDUE BZB 19 CONECT B 3 O1 O2 C1 CONECT O1 2 B HO11 CONECT O2 2 B HO21 CONECT C1 3 B C2 S CONECT C2 3 C1 C3 HC21 CONECT C8 3 C3 C7 S CONECT C3 3 C2 C8 C4 CONECT C7 3 C8 C6 HC71 CONECT S 2 C1 C8 CONECT C4 3 C3 C5 HC41 CONECT C6 3 C7 C5 HC61 CONECT C5 3 C4 C6 HC51 CONECT HO11 1 O1 CONECT HO21 1 O2 CONECT HC21 1 C2 CONECT HC71 1 C7 CONECT HC41 1 C4 CONECT HC61 1 C6 CONECT HC51 1 C5 END HET BZB 19 HETNAM BZB BENZO[B]THIOPHENE-2-BORONIC ACID FORMUL BZB C8 H7 B1 O2 S1 RESIDUE BZC 33 CONECT C1 3 N2 C5 C4 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 C19 CONECT N4 3 C3 C5 HN4 CONECT C5 3 C1 N4 C7 CONECT C7 3 C5 C6 H7 CONECT C4 3 C1 C2 C8 CONECT C19 3 C3 C11 C12 CONECT C2 3 C4 C6 H2 CONECT C6 3 C7 C2 H6 CONECT C8 3 C4 N1 O1 CONECT N1 3 C8 HN11 HN12 CONECT O1 1 C8 CONECT C11 3 C19 C13 H11 CONECT C12 3 C19 C17 H12 CONECT C13 3 C11 O2 C15 CONECT O2 2 C13 C18 CONECT C15 3 C13 C17 H15 CONECT C17 3 C12 C15 H17 CONECT C18 4 O2 H181 H182 H183 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET BZC 33 HETNAM BZC 2-(3'-METHOXYPHENYL) BENZIMIDAZOLE-4-CARBOXAMIDE FORMUL BZC C15 H13 N3 O2 RESIDUE BZD 41 CONECT O5 2 C1 C5 CONECT C1 4 O5 C2 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C9 C13 H141 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 END HET BZD 41 HETNAM BZD N-BENZOYL-N'-BETA-D-GLUCOPYRANOSYL UREA FORMUL BZD C14 H18 N2 O7 RESIDUE BZE 23 CONECT N13 3 C8 H1 H2 CONECT C8 3 N13 N11 N4 CONECT N11 2 C8 C7 CONECT C7 3 N11 N12 N3 CONECT N12 3 C7 H3 H4 CONECT N3 2 C7 C1 CONECT N4 2 C8 C1 CONECT C1 3 N3 N4 C2 CONECT C2 3 C1 C6 C5 CONECT C6 3 C2 C10 H5 CONECT C10 3 C6 C14 H6 CONECT C14 3 C10 C9 H7 CONECT C9 3 C14 C5 H8 CONECT C5 3 C2 C9 H9 CONECT H1 1 N13 CONECT H2 1 N13 CONECT H3 1 N12 CONECT H4 1 N12 CONECT H5 1 C6 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C9 CONECT H9 1 C5 END HET BZE 23 HETSYN BZE BENZOGUANAMINE HETNAM BZE 6-phenyl-1,3,5-triazine-2,4-diamine FORMUL BZE C9 H9 N5 RESIDUE BZF 15 CONECT O1 2 C2 C7A CONECT C2 3 O1 C3 H2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C3 C4 C7A CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 O1 C3A C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET BZF 15 HETNAM BZF BENZOFURAN FORMUL BZF C8 H6 O1 RESIDUE BZG 50 CONECT P 4 O1P O2P O5' OXT CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT CZ1 3 CT1 CE HZ1 CONECT CT1 3 CZ1 CI HT1 CONECT CI 3 CT1 CT2 HI CONECT CT2 3 CI CZ2 HT2 CONECT CZ2 3 CT2 CE HZ2 CONECT CE 3 CZ1 CZ2 CW CONECT CW 4 CE OL HWC1 HWC2 CONECT OL 2 CW CK CONECT CK 3 OL NJ CM CONECT NJ 2 CK CH CONECT CH 3 NJ NI NG CONECT NI 3 CH HIN1 HIN2 CONECT NG 2 CH CF CONECT CF 3 NG CM NE CONECT CM 3 CK CF NN CONECT NN 2 CM CO CONECT CO 3 NN NE HO CONECT NE 3 CF CO CT' CONECT CT' 4 NE OS' CP' HT' CONECT OS' 2 CT' C4' CONECT CP' 4 CT' C3' HP'1 HP'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 OS' C5' C3' H4' CONECT C3' 4 CP' C4' O3' H3' CONECT O3' 2 C3' HA CONECT OXT 2 P HOT CONECT H1P 1 O1P CONECT HOT 1 OXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HZ1 1 CZ1 CONECT HT1 1 CT1 CONECT HI 1 CI CONECT HT2 1 CT2 CONECT HZ2 1 CZ2 CONECT HWC1 1 CW CONECT HWC2 1 CW CONECT HIN1 1 NI CONECT HIN2 1 NI CONECT HO 1 CO CONECT HT' 1 CT' CONECT HP'1 1 CP' CONECT HP'2 1 CP' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' END HET BZG 50 HETSYN BZG O6-BENZYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE HETNAM BZG 6-(BENZYLOXY)-9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-P HETNAM 2 BZG ENTOFURANOSYL)-9H-PURIN-2-AMINE FORMUL BZG C17 H20 N5 O7 P1 RESIDUE BZH 33 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 N1 C4 CONECT N1 3 C9 C2 HN1 CONECT C2 3 N1 N10 N3 CONECT N10 3 C2 H101 H102 CONECT N3 2 C2 C4 CONECT C4 3 C9 N3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N11 CONECT N11 3 C7 C12 HN11 CONECT C12 3 N11 O19 C13 CONECT O19 1 C12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 O18 O17 CONECT O18 2 C16 HO18 CONECT O17 1 C16 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO18 1 O18 END HET BZH 33 HETNAM BZH 5-[(2-AMINO-1H-BENZIMIDAZOL-6-YL)AMINO]-5-OXOPENTANOIC HETNAM 2 BZH ACID FORMUL BZH C12 H14 N4 O3 RESIDUE BZI 15 CONECT N1 3 C2 C7A HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C3A CONECT C3A 3 N3 C4 C7A CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 N1 C3A C7 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET BZI 15 HETNAM BZI BENZIMIDAZOLE FORMUL BZI C7 H6 N2 RESIDUE BZM 28 CONECT C8 4 O8 C9 H82 H81 CONECT O8 2 C8 C7 CONECT C7 3 O8 O7 C6 CONECT O7 1 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C10 3 C9 C11 H10 CONECT C13 3 C14 C12 H13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 END HET BZM 28 HETNAM BZM BENZOIC ACID PHENYLMETHYLESTER FORMUL BZM C14 H12 O2 RESIDUE BZN 61 CONECT C2 4 C3 N1 H2 H2A CONECT C3 4 C2 C4 C15 H3 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 N1 H5 H5A CONECT C6 4 C4 O7 H6 H6A CONECT N1 3 C2 C5 HN1 CONECT C15 4 C3 N16 H15 H15A CONECT N16 3 C15 C24 S17 CONECT C24 4 N16 C25 H24 H24A CONECT C25 4 C24 C27 C26 H25 CONECT C27 4 C25 H27 H27A H27B CONECT C26 4 C25 H26 H26A H26B CONECT S17 4 N16 O29 O28 C18 CONECT O29 1 S17 CONECT O28 1 S17 CONECT C18 3 S17 C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 H19 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN1 1 N1 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 END HET BZN 61 HETSYN BZN N-((3R,4R)-4-Benzyloxymethyl-pyrrolidin-3-ylmethyl)-N-i HETSYN 2 BZN sobutyl-benzene sulfonamide HETNAM BZN N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl HETNAM 2 BZN )-N-(2-methylpropyl)benzenesulfonamide FORMUL BZN C23 H32 N2 O3 S1 RESIDUE BZO 18 CONECT C1 3 O1 O2 H11 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET BZO 18 HETNAM BZO CARBOBENZOXY GROUP FORMUL BZO C8 H8 O2 RESIDUE BZP 19 CONECT N1 3 C1 C2 C6 CONECT C1 3 N1 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET BZP 19 HETNAM BZP N1-CARBOXYPIPERAZINE FORMUL BZP C5 H10 N2 O2 RESIDUE BZQ 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C9 O CONECT C8 3 C9 C13 H8 CONECT C9 3 C7 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET BZQ 24 HETSYN BZQ BENZENE, BENZOYL-; BENZOPHENONE (8CI); BENZOYLBENZENE; HETSYN 2 BZQ DIPHENYL KETONE; KETONE, DIPHENYL; METHANONE, DIPHENYL- HETSYN 3 BZQ (9CI); PHENYL KETONE; WLN: RVR HETNAM BZQ DIPHENYLMETHANONE FORMUL BZQ C13 H10 O1 RESIDUE BZR 37 CONECT C4C 4 C9C C4A H4C1 H4C2 CONECT C9C 4 C4C O3 C8B H9C CONECT O3 2 C9C H3 CONECT C8B 4 C9C O2 C3B H8B CONECT O2 2 C8B HO2 CONECT C3B 4 C8B O1 C3A H3B CONECT O1 2 C3B H1 CONECT C3A 3 C3B C2A C4A CONECT C2A 3 C3A C1A H2A CONECT C4A 3 C4C C3A C4B CONECT C1A 3 C2A C11 H1A CONECT C5A 3 C4B C5B H5A CONECT C4B 3 C4A C5A C11 CONECT C6A 3 C7A C5B H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C9A H8A CONECT C5B 3 C5A C6A C9B CONECT C9B 3 C5B C9A C10 CONECT C11 3 C1A C4B C10 CONECT C9A 3 C8A C9B H9A CONECT C10 3 C9B C11 H10 CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H9C 1 C9C CONECT H3 1 O3 CONECT H8B 1 C8B CONECT HO2 1 O2 CONECT H3B 1 C3B CONECT H1 1 O1 CONECT H2A 1 C2A CONECT H1A 1 C1A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H10 1 C10 END HET BZR 37 HETNAM BZR 1S,2R,3S,4R-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL FORMUL BZR C18 H16 O3 RESIDUE BZS 27 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 CA H21 H22 CONECT CA 4 C2 C CB HA CONECT C 3 CA O3 O4 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C CONECT O4 2 C HO4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HO2 1 O2 CONECT HO4 1 O4 END HET BZS 27 HETNAM BZS L-BENZYLSUCCINIC ACID FORMUL BZS C11 H12 O4 RESIDUE BZT 73 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S1 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S1 2 C3 C8 CONECT C8 3 S1 C9 C10 CONECT C9 3 C4 C8 C7 CONECT C7 4 C9 C13 H71 H72 CONECT C10 3 C8 C12 C20 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 C18 O2 CONECT C18 3 C16 C20 H18 CONECT C20 3 C10 C18 H20 CONECT O2 2 C16 C24 CONECT C24 4 O2 C34 H241 H242 CONECT C11 3 C13 C21 H11 CONECT C13 3 C7 C11 C15 CONECT C15 3 C13 C32 H15 CONECT C32 3 C15 C19 BR1 CONECT C19 3 C32 C21 C31 CONECT C21 3 C11 C19 H21 CONECT BR1 1 C32 CONECT C31 4 C19 N2 H311 H312 CONECT C17 4 C23 C27 H171 H172 CONECT C23 4 C17 C26 H231 H232 CONECT C26 4 C23 N2 H261 H262 CONECT N2 3 C31 C26 C27 CONECT C27 4 C17 N2 H271 H272 CONECT C22 4 N3 C30 H221 H222 CONECT N3 3 C22 C28 C34 CONECT C28 4 N3 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C22 C29 H301 H302 CONECT C34 4 C24 N3 H341 H342 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT HO1 1 O1 END HET BZT 73 HETNAM BZT 3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PYRROLI HETNAM 2 BZT DIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL FORMUL BZT C32 H35 Br1 N2 O2 S1 RESIDUE BZU 44 CONECT C3 3 S1 C4 S2 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 C5 N16 H10 CONECT C11 4 C12 N8 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT C14 4 C15 O13 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HN11 HN12 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 C11 S7 CONECT N16 3 C10 C17 HN6 CONECT O13 2 C12 C14 CONECT C17 4 N16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN11 1 N21 CONECT HN12 1 N21 CONECT H4 1 C4 CONECT HN6 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET BZU 44 HETNAM BZU (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-th HETNAM 2 BZU ieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide FORMUL BZU C12 H21 N3 O5 S3 RESIDUE BZX 16 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 4 O7 O9 H8 H8A CONECT O9 2 C5 C8 CONECT O10 2 C2 HO10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO10 1 O10 END HET BZX 16 HETNAM BZX 1,3-benzodioxol-5-ol FORMUL BZX C7 H6 O3 RESIDUE BZY 56 CONECT C1 3 C2 C15 C22 CONECT C2 4 C1 N3 H1 H2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O14 CONECT C5 4 C4 N6 C13 H4 CONECT N6 3 C5 C7 H5 CONECT C7 3 N6 C8 O12 CONECT C8 4 C7 C9 N11 H6 CONECT C9 4 C8 C10 H7 H8 CONECT C10 4 C9 C23 H9 H10 CONECT N11 3 C8 H11 H12 CONECT O12 1 C7 CONECT C13 4 C5 H14 H15 H16 CONECT O14 1 C4 CONECT C15 3 C1 C16 H17 CONECT C16 3 C15 C17 H18 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 N20 CONECT N19 3 C18 H19 H20 CONECT N20 2 C18 H21 CONECT C21 3 C17 C22 H22 CONECT C22 3 C1 C21 H23 CONECT C23 3 C10 C24 C29 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 O27 C28 CONECT O27 2 C26 H26 CONECT C28 3 C26 C29 H27 CONECT C29 3 C23 C28 H28 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 N3 CONECT H4 1 C5 CONECT H5 1 N6 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H12 1 N11 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 N19 CONECT H20 1 N19 CONECT H21 1 N20 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 O27 CONECT H27 1 C28 CONECT H28 1 C29 END HET BZY 56 HETNAM BZY (2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1 HETNAM 2 BZY -oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide FORMUL BZY C21 H27 N5 O3 RESIDUE BZZ 19 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' C1 CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT NX1 3 NX2 C1 HNX1 CONECT NX2 3 NX1 HX21 HX22 CONECT C1 4 C3' NX1 H11 H12 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HNX1 1 NX1 CONECT HX21 1 NX2 CONECT HX22 1 NX2 CONECT H11 1 C1 CONECT H12 1 C1 END HET BZZ 19 HETNAM BZZ BENZYLHYDRAZINE FORMUL BZZ C7 H10 N2 RESIDUE C 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET C 35 HETNAM C CYTIDINE-5'-MONOPHOSPHATE FORMUL C C9 H14 N3 O8 P1 RESIDUE C00 40 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C4 H2 CONECT C6 3 C8 C21 C4 CONECT C8 3 C6 C15 C10 CONECT C13 4 C10 H13 H13A H13B CONECT C15 3 C8 N19 O17 CONECT C26 3 C28 C36 N19 CONECT C28 3 C26 C30 H28 CONECT C30 3 C28 C32 C45 CONECT C32 3 C30 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 3 C26 C34 O39 CONECT C41 3 C46 C42 H41 CONECT O23 1 C21 CONECT C21 3 C6 O23 N19 CONECT C4 3 C2 C6 H4 CONECT N19 3 C15 C26 C21 CONECT O17 1 C15 CONECT C10 3 C1 C8 C13 CONECT O39 2 C36 HO39 CONECT C45 3 C30 C46 C44 CONECT C46 3 C41 C45 H46 CONECT C44 3 C45 C43 H44 CONECT C43 3 C44 C42 H43 CONECT C42 3 C41 C43 H42 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H28 1 C28 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H41 1 C41 CONECT H4 1 C4 CONECT HO39 1 O39 CONECT H46 1 C46 CONECT H44 1 C44 CONECT H43 1 C43 CONECT H42 1 C42 END HET C00 40 HETNAM C00 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H HETNAM 2 C00 )-dione FORMUL C00 C21 H15 N1 O3 RESIDUE C01 61 CONECT C1 3 C2 C6 C26 CONECT C2 3 C1 C3 O36 CONECT C3 3 C2 C4 C16 CONECT C4 3 C3 C5 O8 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT O8 2 C4 N9 CONECT N9 3 O8 C10 C11 CONECT C10 3 C5 N9 O15 CONECT C11 4 N9 H111 H112 H113 CONECT O15 1 C10 CONECT C16 4 C3 C17 H161 H162 CONECT C17 4 C16 C20 H171 H172 CONECT C20 4 C17 H201 H202 H203 CONECT C26 4 C1 C27 H261 H262 CONECT C27 4 C26 C30 H271 H272 CONECT C30 4 C27 H301 H302 H303 CONECT O36 2 C2 C37 CONECT C37 4 O36 C38 C39 H37 CONECT C38 3 C37 C40 C44 CONECT C39 3 C37 O60 O61 CONECT C40 3 C38 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 C49 CONECT C43 3 C42 C44 H43 CONECT C44 3 C38 C43 H44 CONECT C49 4 C42 C50 C54 H49 CONECT C50 4 C49 H501 H502 H503 CONECT C54 4 C49 H541 H542 H543 CONECT O60 1 C39 CONECT O61 1 C39 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET C01 61 HETSYN C01 ALPHA-ARYLOXYPHENYLACETIC ACID AGONIST HETNAM C01 (2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-2 HETNAM 2 C01 ,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE FORMUL C01 C25 H30 N1 O5 1- RESIDUE C02 51 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN31 HN32 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 C7 C11 H101 H102 CONECT C11 3 C10 N12 N15 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C20 CONECT C14 3 C13 N15 C17 CONECT N15 3 C11 C14 C16 CONECT C16 4 N15 H161 H162 H163 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N21 CONECT C20 3 C13 C19 H20 CONECT N21 3 C19 S22 H21N CONECT S22 4 N21 C23 O29 O30 CONECT C23 3 S22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O29 1 S22 CONECT O30 1 S22 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21N 1 N21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET C02 51 HETNAM C02 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-Y HETNAM 2 C02 LMETHYL)-BENZAMIDINE FORMUL C02 C22 H21 N5 O2 S1 RESIDUE C03 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O19 CONECT C10 3 C3 C11 C13 CONECT C11 3 C10 N12 C14 CONECT N12 3 C4 C11 C18 CONECT C13 3 C10 N46 C49 CONECT C14 4 C11 H141 H142 H143 CONECT C18 4 N12 C24 H181 H182 CONECT O19 2 C6 C20 CONECT C20 4 O19 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT C24 3 C18 C27 C31 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 C29 O36 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C24 C30 CL1 CONECT CL1 1 C31 CONECT O36 2 C28 C37 CONECT C37 4 O36 C38 C42 H37 CONECT C38 4 C37 H381 H382 H383 CONECT C42 3 C37 O44 O45 CONECT O44 1 C42 CONECT O45 2 C42 HO45 CONECT N46 2 C13 O47 CONECT O47 2 N46 C48 CONECT C48 3 O47 C49 C50 CONECT C49 3 C13 C48 C53 CONECT C50 3 C48 C51 H50 CONECT C51 3 C50 C52 O57 CONECT C52 3 C51 C53 H52 CONECT C53 3 C49 C52 H53 CONECT O57 2 C51 C58 CONECT C58 4 O57 H581 H582 H583 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT HO45 1 O45 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 END HET C03 62 HETNAM C03 (2R)-2-(4-CHLORO-3-{[3-(6-METHOXY-1,2-BENZISOXAZOL-3-YL HETNAM 2 C03 )-2-METHYL-6-(TRIFLUOROMETHOXY)-1H-INDOL-1-YL]METHYL}PH HETNAM 3 C03 ENOXY)PROPANOIC ACID FORMUL C03 C28 H22 Cl1 F3 N2 O6 RESIDUE C04 45 CONECT C1 3 C2 H1 H1A CONECT N1 3 C4 C5 C7 CONECT O1 1 C7 CONECT S1 2 C13 C14 CONECT C2 3 C1 C3 H2 CONECT N2 3 C6 C8 HN2 CONECT O2 1 C8 CONECT S2 2 C5 C15 CONECT C3 3 C2 C4 C15 CONECT N3 2 O3 C9 CONECT O3 2 N3 C10 CONECT C4 3 N1 C3 C16 CONECT N4 2 C12 C14 CONECT O4 2 C11 HO4 CONECT C5 4 N1 S2 C6 H5 CONECT N5 3 C14 HN5 HN5A CONECT O5 1 C11 CONECT C6 4 N2 C5 C7 H6 CONECT O6 2 C16 HO6 CONECT C7 3 N1 O1 C6 CONECT O7 1 C16 CONECT C8 3 N2 O2 C9 CONECT C9 3 N3 C8 C12 CONECT C10 4 O3 C11 H10 H10A CONECT C11 3 O4 O5 C10 CONECT C12 3 N4 C9 C13 CONECT C13 3 S1 C12 H13 CONECT C14 3 S1 N4 N5 CONECT C15 4 S2 C3 H15 H15A CONECT C16 3 C4 O6 O7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 END HET C04 45 HETSYN C04 Cefixime HETNAM C04 (6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carbo HETNAM 2 C04 xymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1- HETNAM 3 C04 azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid FORMUL C04 C16 H15 N5 O7 S2 RESIDUE C07 42 CONECT O1 1 C7 CONECT C7 3 O1 C8 N CONECT C8 3 C7 C13 C9 CONECT C13 4 C8 C12 H1 H2 CONECT C12 4 C13 C11 H3 H4 CONECT C11 4 C12 C10 H5 H6 CONECT C10 4 C11 C9 H7 H8 CONECT C9 3 C8 C10 C14 CONECT C14 3 C9 C17 C15 CONECT C17 3 C14 N3 N CONECT N3 2 C17 C16 CONECT C16 3 N3 N2 H9 CONECT N2 2 C16 C15 CONECT C15 3 C14 N2 N1 CONECT N1 3 C15 H10 H11 CONECT N 3 C7 C17 C2 CONECT C2 3 N C3 C1 CONECT C3 3 C2 C4 H12 CONECT C4 3 C3 O C5 CONECT O 2 C4 H13 CONECT C5 3 C4 C6 H14 CONECT C6 3 C5 C1 H15 CONECT C1 3 C2 C6 C CONECT C 4 C1 H16 H17 H18 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C16 CONECT H10 1 N1 CONECT H11 1 N1 CONECT H12 1 C3 CONECT H13 1 O CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 C CONECT H17 1 C CONECT H18 1 C END HET C07 42 HETNAM C07 1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydr HETNAM 2 C07 opyrimido[4,5-c]isoquinolin-6(5H)-one FORMUL C07 C18 H18 N4 O2 RESIDUE C08 60 CONECT C01 3 C02 C22 H01 CONECT C02 3 C01 C03 N01 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 N01 CONECT C06 4 C05 C07 H06 H06A CONECT C07 4 C06 C08 H07 H07A CONECT C08 4 C07 C09 H08 H08A CONECT C09 4 C08 C10 H09 H09A CONECT C10 4 C09 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT N01 3 C02 C05 B CONECT B 4 N01 F01 N02 F02 CONECT F01 1 B CONECT N02 3 B C14 C22 CONECT C14 3 N02 C15 C20 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 3 C18 O01 O02 CONECT O01 2 C19 HO01 CONECT O02 1 C19 CONECT C20 3 C14 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C01 N02 C21 CONECT F02 1 B CONECT H01 1 C01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO01 1 O01 CONECT H20 1 C20 CONECT H21 1 C21 END HET C08 60 HETSYN C08 4,4-difluoro-5-octyl-4-bora-3a,4a-diaza-s-indacene-3-pe HETSYN 2 C08 ntanoic acid HETNAM C08 difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylide HETNAM 2 C08 ne]-2H-pyrrol-5-yl-kappaN}pentanoato)boron FORMUL C08 C22 H31 B1 F2 N2 O2 RESIDUE C09 32 CONECT N 3 C H1 H2 CONECT C 3 N C4 N1 CONECT C4 3 C N2 C3 CONECT N2 2 C4 C5 CONECT C5 3 N2 C6 N3 CONECT C6 4 C5 O H4 H5 CONECT O 2 C6 C7 CONECT C7 4 O C8 H6 H7 CONECT C8 4 C7 H8 H9 H10 CONECT N3 3 C5 C3 H3 CONECT C3 3 C4 N3 C2 CONECT C2 3 C3 C9 C1 CONECT C9 3 C2 C10 H12 CONECT C10 3 C9 C11 H13 CONECT C11 3 C10 C12 H14 CONECT C12 3 C11 C1 H15 CONECT C1 3 C2 C12 N1 CONECT N1 2 C C1 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H3 1 N3 END HET C09 32 HETSYN C09 CL097 HETNAM C09 2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-4-amine FORMUL C09 C13 H14 N4 O1 RESIDUE C0E 26 CONECT OA2 2 CA1 HOA2 CONECT CA1 3 OA2 OA1 CA2 CONECT OA1 1 CA1 CONECT CA2 3 CA1 OA3 CA3 CONECT OA3 2 CA2 HOA3 CONECT CA3 3 CA2 FA3 CA4 CONECT FA3 1 CA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA5 OA4 CB1 CONECT OA4 1 CA6 CONECT CB1 3 CA6 CB6 CB2 CONECT CB6 3 CB1 CB5 HB6 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 FB4 CB5 CONECT FB4 1 CB4 CONECT CB5 3 CB6 CB4 HB5 CONECT HOA2 1 OA2 CONECT HOA3 1 OA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HB6 1 CB6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB5 1 CB5 END HET C0E 26 HETNAM C0E 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-die HETNAM 2 C0E noic acid FORMUL C0E C12 H8 F2 O4 RESIDUE C0K 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F19 CONECT C6 3 C1 C5 F20 CONECT C7 4 C3 P8 C12 H7 CONECT P8 4 C7 O9 O10 O11 CONECT O9 2 P8 HO9 CONECT O10 1 P8 CONECT O11 2 P8 HO11 CONECT C12 4 C7 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 O18 CONECT C17 4 N16 H17 H17A H17B CONECT O18 2 N16 HO18 CONECT F19 1 C5 CONECT F20 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HO18 1 O18 END HET C0K 34 HETNAM C0K {(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4 HETNAM 2 C0K -oxobutyl}phosphonic acid FORMUL C0K C11 H14 F2 N1 O5 P1 RESIDUE C0M 62 CONECT C1 4 C2 C6 H11 H12 CONECT C2 3 C1 C3 C7 CONECT O26 1 C25 CONECT C25 3 O26 C27 N5 CONECT C27 4 C25 C28 H271 H272 CONECT C28 4 C27 N29 H281 H282 CONECT N29 3 C28 C34 C30 CONECT C34 4 N29 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 N29 C31 H301 H302 CONECT N5 3 C25 C6 C4 CONECT C6 4 C1 N5 H61 H62 CONECT C4 4 N5 C3 H41 H42 CONECT C3 3 C2 C4 S9 CONECT S9 2 C3 C8 CONECT C8 3 S9 C7 N12 CONECT C7 3 C2 C8 C10 CONECT C10 2 C7 N11 CONECT N11 1 C10 CONECT N12 3 C8 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C16 3 C15 C21 C17 CONECT C21 3 C16 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C17 H24 CONECT C17 3 C18 C16 C24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN12 1 N12 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET C0M 62 HETNAM C0M N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRA HETNAM 2 C0M HYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE FORMUL C0M C27 H28 N4 O2 S1 RESIDUE C0P 42 CONECT N1 3 C2 H11N H12N CONECT C2 3 N1 N3 N8 CONECT N3 2 C2 C4 CONECT C4 3 N3 CL5 C6 CONECT CL5 1 C4 CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 N8 C9 CONECT N8 2 C2 C7 CONECT C9 3 C7 C10 C25 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C22 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C17 C21 CONECT C17 4 N15 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 N15 C20 H211 H212 CONECT C22 3 C11 CL23 C24 CONECT CL23 1 C22 CONECT C24 3 C22 C25 H24 CONECT C25 3 C9 C24 CL26 CONECT CL26 1 C25 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H24 1 C24 END HET C0P 42 HETNAM C0P 4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHEN HETNAM 2 C0P YL]PYRIMIDIN-2-AMINE FORMUL C0P C16 H17 Cl3 N4 O2 RESIDUE C0R 55 CONECT C1 4 C2 C10 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 O2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O3 CONECT C21 4 C20 O4 H211 H212 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT O3 1 C20 CONECT O4 2 C21 HO4 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET C0R 55 HETSYN C0R (11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE HETNAM C0R CORTICOSTERONE FORMUL C0R C21 H30 O4 RESIDUE C0T 66 CONECT C1 3 O1 C2 C6 CONECT N1 3 C2 C7 HN1 CONECT O1 1 C1 CONECT S1 2 S2 C17 CONECT C2 3 C1 N1 C3 CONECT N2 3 O6 C22 H27 CONECT O2 1 C7 CONECT S2 2 S1 S3 CONECT C3 3 C2 C4 C15 CONECT O3 2 C7 C8 CONECT S3 2 S2 C18 CONECT C4 3 C3 C5 C16 CONECT O4 2 C5 HO4 CONECT C5 4 C4 O4 C6 C9 CONECT O5 2 C15 C19 CONECT C6 4 C1 C5 H6 H6A CONECT O6 2 N2 H28 CONECT C7 3 N1 O2 O3 CONECT O7 2 C19 C23 CONECT C8 4 O3 H8 H8A H8B CONECT O8 2 C20 HO8 CONECT C9 2 C5 C10 CONECT O9 2 C21 HO9 CONECT C10 2 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 4 C3 O5 C14 H15 CONECT C16 3 C4 C17 H16 CONECT C17 4 S1 C16 H17 H17A CONECT C18 4 S3 H18 H18A H18B CONECT C19 4 O5 O7 C20 H19 CONECT C20 4 O8 C19 C21 H20 CONECT C21 4 O9 C20 C22 H21 CONECT C22 4 N2 C21 C23 H22 CONECT C23 4 O7 C22 C24 H23 CONECT C24 4 C23 H24 H24A H24B CONECT HN1 1 N1 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H27 1 N2 CONECT H28 1 O6 END HET C0T 66 HETSYN C0T methyl {(1R,4Z,8S,13E)-8-{[4,6-dideoxy-4-(hydroxyamino) HETSYN 2 C0T -beta-D-glucopyranosyl]oxy}-1-hydroxy-13-[2-(methyltris HETSYN 3 C0T ulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-die HETSYN 4 C0T ne-2,6-diyn-10-yl}carbamate HETNAM C0T Calicheamicin T0 FORMUL C0T C24 H28 N2 O9 S3 RESIDUE C0Y 40 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H31C H32C H33C CONECT C4 4 C2 H41C H42C H43C CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 O11 CONECT O11 2 C10 H11 CONECT C12 3 C7 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 C19 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 N14 C18 H191 H192 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 O11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 END HET C0Y 40 HETNAM C0Y (3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHOLIN-4-YL-METHANONE FORMUL C0Y C15 H21 N1 O3 RESIDUE C0Z 59 CONECT O3 1 C25 CONECT C25 3 O3 N2 C14 CONECT N2 3 C25 C8 C12 CONECT C8 3 N2 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 C3 CONECT C6 3 C7 C11 C5 CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C11 C4 N1 H3 CONECT N1 3 C3 C2 C1 CONECT C2 4 N1 H21C H22C H23C CONECT C1 4 N1 H11C H12C H13C CONECT C14 4 C25 C13 N3 H14 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 N2 C13 H121 H122 CONECT N3 3 C14 S1 HA CONECT S1 4 N3 O1 O2 C15 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C15 3 S1 C24 C16 CONECT C24 3 C15 C23 H24 CONECT C23 3 C24 C18 C22 CONECT C18 3 C23 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 CL1 C19 CONECT CL1 1 C20 CONECT C19 3 C18 C20 H19 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HA 1 N3 CONECT H24 1 C24 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 END HET C0Z 59 HETNAM C0Z 6-CHLORO-N-[(3S)-1-[(1S)-1-DIMETHYLAMINO-2,3-DIHYDRO-1H HETNAM 2 C0Z -INDEN-5-YL]-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFON HETNAM 3 C0Z AMIDE FORMUL C0Z C25 H26 Cl1 N3 O3 S1 RESIDUE C10 75 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 O20 H191 H192 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 4 C21 O23 H221 H222 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 O29 H281 H282 CONECT O29 2 C28 H29 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 O29 END HET C10 75 HETNAM C10 HEXAETHYLENE GLYCOL MONODECYL ETHER FORMUL C10 C22 H46 O7 RESIDUE C11 51 CONECT C1 4 C2 P H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT P 4 C1 O1P O2P HP CONECT O1P 1 P CONECT O2P 2 P CY1 CONECT CY1 4 O2P CY2 HY11 HY12 CONECT CY2 4 CY1 CY3 HY21 HY22 CONECT CY3 4 CY2 CY4 HY31 HY32 CONECT CY4 4 CY3 HY41 HY42 HY43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HP 1 P CONECT HY11 1 CY1 CONECT HY12 1 CY1 CONECT HY21 1 CY2 CONECT HY22 1 CY2 CONECT HY31 1 CY3 CONECT HY32 1 CY3 CONECT HY41 1 CY4 CONECT HY42 1 CY4 CONECT HY43 1 CY4 END HET C11 51 HETNAM C11 UNDECYL-PHOSPHINIC ACID BUTYL ESTER FORMUL C11 C15 H33 O2 P1 RESIDUE C12 40 CONECT C1 3 N2 N3 CA1 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HG1 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT CB1 4 CG1 OG1 CA1 HB1 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 H3 CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG1 1 OG1 CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB1 1 CB1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H3 1 C3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH END HET C12 40 HETSYN C12 PEPTIDE DERIVED CHROMOPHORE HETNAM C12 2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HYDROXYBENZYL)-1-(2-OX HETNAM 2 C12 OETHYL)-1H-IMIDAZOL-5-OLATE FORMUL C12 C15 H18 N3 O4 1- RESIDUE C13 42 CONECT OAA 1 CAS CONECT CLB 1 CAT CONECT CLC 1 CAU CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CAE CAW HAG CONECT CAH 3 CAF CAW HAH CONECT CAI 3 CAT CAU HAI CONECT CAJ 3 CAT CAV HAJ CONECT CAK 3 CAU CAV HAK CONECT CAL 4 CAM CAN HAL HALA CONECT CAM 4 CAL NAP HAM HAMA CONECT CAN 4 CAL NAQ HAN HANA CONECT CAO 4 NAP CAV HAO HAOA CONECT NAP 3 CAM CAO HNAP CONECT NAQ 3 CAN CAS HNAQ CONECT NAR 3 CAS CAW HNAR CONECT CAS 3 OAA NAQ NAR CONECT CAT 3 CLB CAI CAJ CONECT CAU 3 CLC CAI CAK CONECT CAV 3 CAJ CAK CAO CONECT CAW 3 CAG CAH NAR CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HNAQ 1 NAQ CONECT HNAR 1 NAR END HET C13 42 HETNAM C13 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea FORMUL C13 C17 H19 Cl2 N3 O1 RESIDUE C14 44 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET C14 44 HETNAM C14 TETRADECANE FORMUL C14 C14 H30 RESIDUE C15 60 CONECT C1 4 C2 S1 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 N1 H3C1 H3C2 CONECT C5 4 C6 H5C1 H5C2 H5C3 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT N1 4 C3 C1N C2N C16 CONECT C1N 4 N1 HCN1 HCN2 HCN3 CONECT C2N 4 N1 HCN4 HCN5 HCN6 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N1 C15 H161 H162 CONECT S1 4 C1 O1S O2S O3S CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O3S 2 S1 H3S CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT HCN1 1 C1N CONECT HCN2 1 C1N CONECT HCN3 1 C1N CONECT HCN4 1 C2N CONECT HCN5 1 C2N CONECT HCN6 1 C2N CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3S 1 O3S END HET C15 60 HETNAM C15 N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE FORMUL C15 C17 H38 N1 O3 S1 1+ RESIDUE C16 30 CONECT N41 1 C39 CONECT C39 2 N41 C32 CONECT C32 3 C39 C30 C34 CONECT C30 3 C32 C28 H30 CONECT C28 3 C30 C26 H28 CONECT C34 3 C32 C36 H34 CONECT C36 3 C34 C26 H36 CONECT C26 3 C28 C36 N19 CONECT N19 3 C26 C21 C15 CONECT C21 3 N19 O23 C6 CONECT O23 1 C21 CONECT C6 3 C21 C4 C8 CONECT C4 3 C6 C2 H4 CONECT C2 3 C4 C1 H2 CONECT C15 3 N19 O17 C8 CONECT O17 1 C15 CONECT C8 3 C6 C15 C10 CONECT C10 3 C8 C13 C1 CONECT C13 4 C10 H13 H13A H13B CONECT C1 3 C2 C10 H1 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H1 1 C1 END HET C16 30 HETNAM C16 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benz HETNAM 2 C16 onitrile FORMUL C16 C16 H10 N2 O2 RESIDUE C17 33 CONECT O2C 1 C2 CONECT C2 3 O2C O1 C3 CONECT O1 2 C2 C9 CONECT C9 3 O1 C10 C8 CONECT C10 3 C9 C4 C5 CONECT C4 3 C10 C4C C3 CONECT C4C 3 C4 O4C H4' CONECT O4C 1 C4C CONECT C3 3 C2 C4 H3 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 O7C CONECT C6 3 C7 C5 H6 CONECT C5 3 C10 C6 H5 CONECT O7C 2 C7 C7B CONECT C7B 4 O7C C1B H7B1 H7B2 CONECT C1B 3 C7B C6B C2B CONECT C6B 3 C1B C5B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B CL3 C2B CONECT CL3 1 C3B CONECT C2B 3 C1B C3B H2B CONECT H3 1 C3 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H6B 1 C6B CONECT H2B 1 C2B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H4' 1 C4C END HET C17 33 HETNAM C17 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYD HETNAM 2 C17 E FORMUL C17 C17 H11 Cl1 O4 RESIDUE C18 39 CONECT O2C 1 C2 CONECT C2 3 O2C O1 C3 CONECT O1 2 C2 C9 CONECT C9 3 O1 C10 C8 CONECT C10 3 C9 C4 C5 CONECT C4 3 C10 C4C C3 CONECT N4C 3 C4C C4N H4C CONECT C4C 4 C4 N4C H4C1 H4C2 CONECT C4N 4 N4C H4N1 H4N2 H4N3 CONECT C3 3 C2 C4 H3 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 O7C CONECT C6 3 C7 C5 H6 CONECT C5 3 C10 C6 H5 CONECT O7C 2 C7 C7B CONECT C7B 4 O7C C1B H7B1 H7B2 CONECT C1B 3 C7B C6B C2B CONECT C6B 3 C1B C5B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B CL3 C2B CONECT CL3 1 C3B CONECT C2B 3 C1B C3B H2B CONECT H3 1 C3 CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H4C 1 N4C CONECT H4N1 1 C4N CONECT H4N2 1 C4N CONECT H4N3 1 C4N CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H2B 1 C2B CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B END HET C18 39 HETNAM C18 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHRO HETNAM 2 C18 MEN-2-ONE FORMUL C18 C18 H16 Cl1 N1 O3 RESIDUE C19 53 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 N5 C11 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N15 CONECT C8 3 C3 C9 H8 CONECT C9 3 C8 C10 C16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C4 C10 H11 CONECT N15 3 C6 HN15 HN1A CONECT C16 3 C9 C17 C21 CONECT C17 3 C16 N18 O26 CONECT N18 3 C17 C19 C27 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 C22 CONECT C22 4 C21 H22 H22A H22B CONECT O26 1 C17 CONECT C27 3 N18 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 C36 CONECT C31 3 C30 C32 N38 CONECT C32 3 C27 C31 H32 CONECT C36 4 C30 C37 C41 C45 CONECT C37 4 C36 N38 H37 H37A CONECT N38 3 C31 C37 HN38 CONECT C41 4 C36 H41 H41A H41B CONECT C45 4 C36 H45 H45A H45B CONECT H2 1 C2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HN38 1 N38 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 END HET C19 53 HETNAM C19 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl) HETNAM 2 C19 -4-methylpyridin-2(1H)-one FORMUL C19 C24 H23 N5 O1 RESIDUE C1A 46 CONECT C1 4 C2 H1 H20 H21 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 C8 CONECT C5 4 C4 S1 H51 H52 CONECT S1 2 C5 C6 CONECT C6 3 S1 N1 N2 CONECT N1 2 C6 HN1 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 N3 N4 CONECT N3 2 C7 HN3 CONECT N4 3 C7 HN41 HN42 CONECT C8 3 C4 C9 C10 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 C11 H10 CONECT C11 3 C2 C10 C12 CONECT C12 4 C11 S2 H121 H122 CONECT S2 2 C12 C13 CONECT C13 3 S2 N5 N6 CONECT N5 2 C13 HN5 CONECT N6 3 C13 C14 HN6 CONECT C14 3 N6 N7 N8 CONECT N7 2 C14 HN7 CONECT N8 3 C14 HN81 HN82 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H1 1 C1 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H31 1 C3 END HET C1A 46 HETSYN C1A 4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]S HETSYN 2 C1A ULFANYL}METHYL)-2,5-DIMETHYLBENZYL N-[(E)-AMINO(IMINO)M HETSYN 3 C1A ETHYL]IMIDOTHIOCARBAMATE HETNAM C1A (2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carba HETNAM 2 C1A mimidoylcarbamimidothioate) FORMUL C1A C14 H22 N8 S2 RESIDUE C1B 63 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 2 C7 HN1 CONECT N2 3 C7 HN21 HN22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' CVX C4' CONECT CVX 4 C3' CWX C6X H31' CONECT CWX 3 CVX OXX OYX CONECT OXX 1 CWX CONECT OYX 2 CWX H34' CONECT C6X 4 CVX C7X H421 H422 CONECT C7X 3 C6X O8X O9X CONECT O8X 2 C7X H44' CONECT O9X 1 C7X CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' H6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B O2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C51 C6B CONECT C51 4 C5B N52 H511 H512 CONECT N52 3 C51 C53 H52 CONECT C53 3 N52 O54 N55 CONECT O54 1 C53 CONECT N55 3 C53 H551 H552 CONECT C6B 3 C1B C5B H6B CONECT O2B 2 C2B H2B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT H2' 1 C2' CONECT H31' 1 CVX CONECT H34' 1 OYX CONECT H421 1 C6X CONECT H422 1 C6X CONECT H44' 1 O8X CONECT H4' 1 C4' CONECT H6' 1 O6' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 N52 CONECT H551 1 N55 CONECT H552 1 N55 CONECT H6B 1 C6B CONECT H2B 1 O2B END HET C1B 63 HETNAM C1B (2R)-2-[5-(5-CARBAMIMIDOYL-1H-BENZOIMIDAZOL-2-YL)-6,2'- HETNAM 2 C1B DIHYDROXY-5'-UREIDOMETHYL-BIPHENYL-3-YL]-SUCCINIC ACID FORMUL C1B C26 H24 N6 O7 RESIDUE C1C 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C24 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C21 CONECT C17 3 C12 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C13 C19 H20 CONECT C21 3 C16 O22 O23 CONECT O22 2 C21 HO22 CONECT O23 1 C21 CONECT C24 3 C9 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 HO26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO22 1 O22 CONECT HO26 1 O26 END HET C1C 40 HETSYN C1C 1-(2-carboxynaphth-1yl)-2-naphthoic acid HETNAM C1C 1,1'-binaphthalene-2,2'-dicarboxylic acid FORMUL C1C C22 H14 O4 RESIDUE C1D 61 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 4 C3 C12 F13 F14 CONECT C12 4 C11 N15 H121 H122 CONECT F13 1 C11 CONECT F14 1 C11 CONECT N15 3 C12 C18 H15 CONECT C18 3 N15 C19 N23 CONECT C19 4 C18 N20 O42 H119 CONECT N20 3 C19 C21 C24 CONECT C21 3 N20 C22 CL43 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT C24 4 N20 C25 H241 H242 CONECT C25 4 C24 N28 H251 H252 CONECT N28 3 C25 C29 H28 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C33 C37 H330 CONECT C33 4 C30 C34 H33 H331 CONECT C34 4 C33 C35 H34 H341 CONECT C2 4 C37 H2C1 H2C2 H2C3 CONECT C35 4 C34 N6 N29 H335 CONECT C37 4 C30 C2 N29 H337 CONECT O42 2 C19 H42 CONECT N6 3 C35 H6N1 H6N2 CONECT CL43 1 C21 CONECT N29 3 C35 C37 HN1 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 N15 CONECT H119 1 C19 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H330 1 C30 CONECT H33 1 C33 CONECT H331 1 C33 CONECT H34 1 C34 CONECT H341 1 C34 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H335 1 C35 CONECT H337 1 C37 CONECT H42 1 O42 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT HN1 1 N29 END HET C1D 61 HETNAM C1D 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL HETNAM 2 C1D )-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]- HETNAM 3 C1D 1,4-DIHYDROPYRAZIN-2-OL FORMUL C1D C20 H30 Cl1 F2 N7 O1 RESIDUE C1E 26 CONECT OA4 1 CA6 CONECT CA6 3 OA4 CA5 CB1 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CLA1 CA2 CONECT CLA1 1 CA3 CONECT CA2 3 CA3 OA3 CA1 CONECT OA3 2 CA2 HOA3 CONECT CA1 3 CA2 OA2 OA1 CONECT OA2 2 CA1 HOA2 CONECT OA1 1 CA1 CONECT CB1 3 CA6 CB2 CB6 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HOA3 1 OA3 CONECT HOA2 1 OA2 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 END HET C1E 26 HETNAM C1E (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dieno HETNAM 2 C1E ic acid FORMUL C1E C12 H9 Cl1 O4 RESIDUE C1F 33 CONECT C1 3 C2 C6 C40 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 O CONECT C4 4 C3 C9 H4C1 H4C2 CONECT C6 4 C1 H6C1 H6C2 H6C3 CONECT O 2 C3 C40 CONECT C7 4 C12 H7C1 H7C2 H7C3 CONECT C9 4 C4 C70 H9C1 H9C2 CONECT C11 4 C40 C12 H111 H112 CONECT C40 3 C1 O C11 CONECT C12 4 C7 C11 H121 H122 CONECT C70 3 C9 O3 O4 CONECT O1 1 C13 CONECT C13 3 C2 O1 O2 CONECT O2 2 C13 H2 CONECT O3 1 C70 CONECT O4 2 C70 H4 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H2 1 O2 CONECT H4 1 O4 END HET C1F 33 HETNAM C1F 3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC FORMUL C1F C12 H16 O5 RESIDUE C1H 45 CONECT OAA 1 NAB CONECT NAB 3 OAA OAE ONA CONECT OAC 1 CAK CONECT OAD 1 SAO CONECT OAE 2 NAB CAF CONECT CAF 4 OAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH OAJ HAI HAIA CONECT OAJ 2 CAI CAK CONECT CAK 3 OAC OAJ CAL CONECT CAL 3 CAK CAM CAU CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM SAO CAW CONECT SAO 4 OAD CAN NAP OAX CONECT NAP 3 SAO CAQ HNAP CONECT CAQ 3 NAP NAR SAY CONECT NAR 2 CAQ NAS CONECT NAS 2 NAR CAZ CONECT OAT 1 SBA CONECT CAU 3 CAL CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAN CAV HAW CONECT OAX 1 SAO CONECT SAY 2 CAQ CAZ CONECT CAZ 3 NAS SAY SBA CONECT SBA 4 OAT CAZ NBB OBC CONECT NBB 3 SBA HNBB HNBA CONECT OBC 1 SBA CONECT ONA 1 NAB CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAM 1 CAM CONECT HNAP 1 NAP CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HNBB 1 NBB CONECT HNBA 1 NBB END HET C1H 45 HETNAM C1H 4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl HETNAM 2 C1H )sulfamoyl]benzoate FORMUL C1H C13 H15 N5 O9 S3 RESIDUE C1K 40 CONECT CAI 4 CAF CAL HAI1 HAI2 CONECT CAF 4 CAI CAE HAF1 HAF2 CONECT CAE 4 CAF CAG HAE1 HAE2 CONECT CAG 4 CAE CAJ HAG1 HAG2 CONECT CAJ 4 CAG CAL HAJ1 HAJ2 CONECT CAL 4 CAI CAJ NAK HAL CONECT NAK 3 CAL CAQ HAK CONECT CAQ 4 NAK CAO CAP HAQ CONECT CAO 4 CAQ OAD CAM HAO CONECT OAD 2 CAO HAD CONECT CAM 4 CAO OAB CAN HAM CONECT OAB 2 CAM HAB CONECT CAN 4 CAM OAC CAP HAN CONECT OAC 2 CAN HAC CONECT CAP 4 CAQ CAN CAH HAP CONECT CAH 4 CAP OAA HAH1 HAH2 CONECT OAA 2 CAH HAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAL 1 CAL CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK 1 NAK CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAD 1 OAD CONECT HAM 1 CAM CONECT HAB 1 OAB CONECT HAN 1 CAN CONECT HAC 1 OAC CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAA 1 OAA END HET C1K 40 HETNAM C1K (1R,2S,3S,4R,5R)-4-(cyclohexylamino)-5-(hydroxymethyl)c HETNAM 2 C1K yclopentane-1,2,3-triol FORMUL C1K C12 H23 N1 O4 RESIDUE C1L 46 CONECT C5 3 C2 C10 H5 CONECT C14 3 C9 C10 H14 CONECT C2 3 C5 C1 C4 CONECT C3 3 C1 C7 C6 CONECT C9 3 C14 C4 C17 CONECT C1 3 C2 C3 C18 CONECT C4 3 C2 C9 N8 CONECT C10 3 C5 C14 O15 CONECT C7 3 C3 C13 N12 CONECT C6 3 C3 N8 N11 CONECT C20 4 C21 N19 H20 H20A CONECT C24 4 C23 N19 H24 H24A CONECT C21 4 C20 O22 H21 H21A CONECT C23 4 C24 O22 H23 H23A CONECT C17 4 C9 H17 H17A H17B CONECT C13 4 C7 H13 H13A H13B CONECT C16 4 O15 H16 H16A H16B CONECT C18 4 C1 N19 H18 H18A CONECT N8 2 C4 C6 CONECT N11 3 C6 N12 HN11 CONECT N12 2 C7 N11 CONECT N19 3 C20 C24 C18 CONECT O22 2 C21 C23 CONECT O15 2 C10 C16 CONECT H5 1 C5 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN11 1 N11 END HET C1L 46 HETNAM C1L 6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyra HETNAM 2 C1L zolo[3,4-b]quinoline FORMUL C1L C18 H22 N4 O2 RESIDUE C1M 17 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N8 3 C5 C9 N12 CONECT C9 3 N8 N10 H9 CONECT N10 2 C9 N11 CONECT N11 2 N10 N12 CONECT N12 2 N8 N11 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 END HET C1M 17 HETSYN C1M INHIBITOR OF THROMBIN HETNAM C1M 1-(4-CHLOROPHENYL)-1H-TETRAZOLE FORMUL C1M C7 H5 Cl1 N4 RESIDUE C1N 80 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C16 C17 H12 CONECT C13 4 C14 C15 C17 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C12 O18 N19 CONECT C17 4 C12 C13 H171 H172 CONECT O18 1 C16 CONECT N19 3 C16 C20 H19 CONECT C20 4 N19 C21 C25 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT C25 3 C20 N26 O29 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 C30 H27 CONECT C28 4 C27 C33 H281 H282 CONECT O29 1 C25 CONECT C30 3 C27 O31 C32 CONECT O31 1 C30 CONECT C32 4 C30 F1 H321 H322 CONECT C33 3 C28 C35 C39 CONECT C35 3 C33 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 O40 CONECT C38 3 C37 C39 H38 CONECT C39 3 C33 C38 H39 CONECT O40 2 C37 H40 CONECT F1 1 C32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 O40 END HET C1N 80 HETSYN C1N CBZ-LEU-LEU-TYR-CH2F HETNAM C1N N-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4-HYDRO HETNAM 2 C1N XYBENZYL)-2-OXOPROPYL]LEUCINAMIDE FORMUL C1N C30 H40 F1 N3 O6 RESIDUE C1O 2 CONECT CU4 1 O3 CONECT O3 1 CU4 END HET C1O 2 HETNAM C1O CU-O LINKAGE FORMUL C1O Cu1 O1 RESIDUE C1P 76 CONECT N1 3 C15 C2 HN1 CONECT C15 3 N1 O16 N9 CONECT O16 1 C15 CONECT N9 3 C15 C14 C10 CONECT C14 4 N9 C13 H141 H142 CONECT C13 4 C14 O12 H131 H132 CONECT O12 2 C13 C11 CONECT C11 4 O12 C10 H111 H112 CONECT C10 4 N9 C11 H101 H102 CONECT C2 4 N1 C3 C5 H2 CONECT C3 3 C2 O4 N28 CONECT O4 1 C3 CONECT N28 3 C3 C19 H28 CONECT C19 4 N28 C18 C20 H19 CONECT C18 4 C19 C17 H18 H38 CONECT C17 4 C18 S33 H17 H39 CONECT S33 4 C17 O34 O35 C32 CONECT O34 1 S33 CONECT O35 1 S33 CONECT C32 3 S33 C36 C31 CONECT C36 3 C32 C37 H36 CONECT C37 3 C36 C29 H37 CONECT C29 3 C37 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C32 C30 H31 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C5 4 C2 C6 H51 H52 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT HN1 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2 1 C2 CONECT H28 1 N28 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H38 1 C18 CONECT H39 1 C17 END HET C1P 76 HETSYN C1P K11017, bound form HETNAM C1P N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(pheny HETNAM 2 C1P lsulfonyl)pentan-3-yl]-L-leucinamide FORMUL C1P C28 H39 N3 O5 S1 RESIDUE C1Q 121 CONECT O25 1 C25 CONECT C25 3 O25 C26 N CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 CI H34 H34A CONECT CI 3 C34 CJ2 CJ1 CONECT CJ2 3 CI CK2 HJ2 CONECT CK2 3 CJ2 CL HK2 CONECT CL 3 CK2 CK1 HL CONECT CK1 3 CL CJ1 HK1 CONECT CJ1 3 CI CK1 HJ1 CONECT N 3 C25 C17 HN CONECT C17 4 N C18 C16 H17 CONECT C18 4 C17 O18 H18 H18A CONECT O18 2 C18 C19 CONECT C19 4 O18 C20 O19 H19 CONECT C20 4 C19 O20 C21 H20 CONECT O20 2 C20 HO20 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 HO21 CONECT C22 4 C21 O22 C23 H22 CONECT O22 2 C22 HO22 CONECT C23 4 C22 C24 O19 H23 CONECT C24 4 C23 O24 H24 H24A CONECT O24 2 C24 HO24 CONECT O19 2 C19 C23 CONECT C16 4 C17 O16 C15 H16 CONECT O16 2 C16 HO16 CONECT C15 4 C16 O15 C14 H15 CONECT O15 2 C15 HO15 CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HJ2 1 CJ2 CONECT HK2 1 CK2 CONECT HL 1 CL CONECT HK1 1 CK1 CONECT HJ1 1 CJ1 CONECT HN 1 N CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO24 1 O24 CONECT H16 1 C16 CONECT HO16 1 O16 CONECT H15 1 C15 CONECT HO15 1 O15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET C1Q 121 HETSYN C1Q (2S,3S,4R)-N-PHENYLDECANOYL-1-[(ALPHA-D-GALACTOPYRANOSY HETSYN 2 C1Q L)OXY]-2-AMINO-OCTADECANE-3,4-DIOL HETNAM C1Q N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2 HETNAM 2 C1Q ,3-dihydroxyheptadecyl}-10-phenyldecanamide FORMUL C1Q C40 H71 N1 O9 RESIDUE C1R 28 CONECT C1 4 C2 N6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C1 C5 HN6 CONECT C7 4 C3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT O12 1 C10 CONECT C10 3 C9 O12 H10 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 END HET C1R 28 HETSYN C1R 4-PIPERIDIN-4-YLBUTANAL HETNAM C1R 4-PIPERIDINEBUTYRATE FORMUL C1R C9 H17 N1 O1 RESIDUE C1S 22 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB H1 CONECT N 3 CA H2 H3 CONECT CB 4 CA SG H5 H6 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD CZ H7 H8 CONECT CZ 3 CE CH H9 CONECT CH 3 CZ H11 H12 CONECT OXT 2 C HXT CONECT H1 1 CA CONECT H2 1 N CONECT H3 1 N CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CE CONECT H8 1 CE CONECT H9 1 CZ CONECT H11 1 CH CONECT H12 1 CH CONECT HXT 1 OXT END HET C1S 22 HETNAM C1S 3-(prop-2-en-1-yldisulfanyl)-L-alanine FORMUL C1S C6 H11 N1 O2 S2 RESIDUE C1T 31 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT C1 4 C2 C6 SG H1 CONECT C2 4 C1 C3 O9 H20 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 O11 CONECT C7 4 C4 H7 H7A H13 CONECT O8 2 C5 HO8 CONECT O9 2 C2 HO9 CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 C1 CB CONECT O10 1 C3 CONECT O11 1 C6 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H1 1 C1 CONECT H20 1 C2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H13 1 C7 CONECT HXT 1 OXT END HET C1T 31 HETNAM C1T S-[(1S,6R)-3,6-dihydroxy-4-methyl-2,5-dioxocyclohex-3-e HETNAM 2 C1T n-1-yl]-L-cysteine FORMUL C1T C10 H13 N1 O6 S1 RESIDUE C1V 38 CONECT OAD 2 CAT HAD CONECT CAT 3 OAD CAZ CAU CONECT CAZ 3 CAT CAY CAW CONECT CAU 3 CAT CAE CAX CONECT CAE 2 CAU NAA CONECT NAA 1 CAE CONECT CAX 3 CAU OAB NAO CONECT OAB 1 CAX CONECT NAO 3 CAX CAY HAO CONECT CAY 3 CAZ NAO SAP CONECT SAP 2 CAY CAN CONECT CAN 3 SAP CAW HAN CONECT CAW 3 CAZ CAN CAS CONECT CAS 3 CAW CAL CAK CONECT CAL 3 CAS CAJ HAL CONECT CAJ 3 CAL CAR HAJ CONECT CAK 3 CAS CAI HAK CONECT CAI 3 CAK CAR HAI CONECT CAR 3 CAJ CAI CAV CONECT CAV 3 CAR CAM CAQ CONECT CAM 3 CAV CAG HAM CONECT CAG 3 CAM CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAQ HAH CONECT CAQ 3 CAV CAH OAC CONECT OAC 2 CAQ HAC CONECT HAD 1 OAD CONECT HAO 1 NAO CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAC 1 OAC END HET C1V 38 HETNAM C1V 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanyliden HETNAM 2 C1V e-7H-thieno[2,3-b]pyridine-5-carbonitrile FORMUL C1V C20 H12 N2 O3 S1 RESIDUE C1X 51 CONECT O4 1 C11 CONECT C11 3 O4 O3 C10 CONECT O3 2 C11 H3 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 C3 H8 CONECT C7 4 C8 S6 H7C1 H7C2 CONECT C5 4 C4 S6 H5C1 H5C2 CONECT C3 4 C8 C2 C4 HA CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT C4 3 C5 C3 NZ CONECT NZ 2 C4 CE CONECT CE 4 NZ CD HEC1 HEC2 CONECT CD 4 CE CG HDC1 HDC2 CONECT CG 4 CD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HB CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT S6 2 C7 C5 CONECT OXT 2 C HXT CONECT H3 1 O3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HA 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2 1 O2 CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HB 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET C1X 51 HETSYN C1X 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-DIHYDRO- HETSYN 2 C1X THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID HETNAM C1X (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)D HETNAM 2 C1X IHYDRO-2H-THIOPYRAN-3(4H)-YLIDENE]-L-LYSINE FORMUL C1X C16 H26 N2 O6 S1 RESIDUE C20 92 CONECT C1 4 C2 H11 H12A H13 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 C9 H5 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 3 C5 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 HN1 CONECT C12 4 N11 C13 C20 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C12 O21 C22 H20 CONECT O21 2 C20 HO1 CONECT C22 4 C20 N23 H221 H222 CONECT N23 3 C22 C24 N31 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 C26 C30 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C25 C29 H301 H302 CONECT N31 3 N23 C32 HN3 CONECT C32 3 N31 O33 C34 CONECT O33 1 C32 CONECT C34 4 C32 N35 C36 H34 CONECT N35 3 C34 C39 HN5 CONECT C36 4 C34 C37 C38 H36 CONECT C37 4 C36 H371 H372 H373 CONECT C38 4 C36 H381 H382 H383 CONECT C39 3 N35 O40 C41 CONECT O40 1 C39 CONECT C41 4 C39 H411 H412 H413 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN1 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO1 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN3 1 N31 CONECT H34 1 C34 CONECT HN5 1 N35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET C20 92 HETSYN C20 CGP 53820 HETNAM C20 ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH HETNAM 2 C20 -ACETYL FORMUL C20 C31 H51 N5 O5 RESIDUE C21 12 CONECT O8 1 C6 CONECT C6 3 O8 O7 C4 CONECT O7 2 C6 HO7 CONECT C4 3 C6 S5 C3 CONECT S5 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 S5 C2 H1 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET C21 12 HETNAM C21 THIOPHENE-2-CARBOXYLIC ACID FORMUL C21 C5 H4 O2 S1 RESIDUE C22 13 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CL 1 CB CONECT CA 4 C N CB HA CONECT CB 4 CL CA HB HBA CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HXT 1 OXT END HET C22 13 HETNAM C22 3-chloro-L-alanine FORMUL C22 C3 H6 Cl1 N1 O2 RESIDUE C23 52 CONECT O2 1 C14 CONECT C14 3 O2 C15 C2 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C2 3 C14 O C1 CONECT O 2 C2 C3 CONECT C3 3 O C13 C4 CONECT C13 3 C3 C1 C7 CONECT C1 3 C2 C13 C CONECT C 4 C1 HC1 HC2 HC3 CONECT C7 3 C13 C6 O1 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT O1 2 C7 C8 CONECT C8 4 O1 C12 C9 H8 CONECT C12 4 C8 C11 H121 H122 CONECT C11 4 C12 N H111 H112 CONECT N 3 C11 C10 H CONECT C10 4 N C9 H101 H102 CONECT C9 4 C8 C10 H91C H92C CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H4 1 C4 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H6 1 C6 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H 1 N CONECT H101 1 C10 CONECT H102 1 C10 END HET C23 52 HETNAM C23 1-[3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-yl]-3- HETNAM 2 C23 phenylpropan-1-one FORMUL C23 C23 H25 N1 O3 RESIDUE C24 66 CONECT C2 3 N10 C3 C1 CONECT N10 3 C2 C11 H10N CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 N16 N13 CONECT N16 2 C12 C15 CONECT C15 3 N16 C18 C14 CONECT C18 3 C15 C19 H18 CONECT C19 3 C18 C40 C20 CONECT C40 3 C19 O21 N22 CONECT O21 1 C40 CONECT N22 3 C40 C23 C29 CONECT C23 3 N22 C24 N28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 N28 H27 CONECT N28 2 C23 C27 CONECT C29 4 N22 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 C34 CONECT C34 4 O33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C14 H21 CONECT C14 3 C15 C21 N13 CONECT N13 3 C12 C14 C17 CONECT C17 4 N13 H171 H172 H173 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 C6 CONECT C7 3 C5 N9 N8 CONECT N9 2 C7 HN9 CONECT N8 3 C7 HN81 HN82 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT H10N 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN9 1 N9 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H6 1 C6 CONECT H1 1 C1 END HET C24 66 HETNAM C24 3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3 HETNAM 2 C24 H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIO HETNAM 3 C24 NIC ACID ETHYL ESTER FORMUL C24 C27 H29 N7 O3 RESIDUE C25 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET C25 35 HETNAM C25 CYTIDINE-5'-MONOPHOSPHATE FORMUL C25 C9 H14 N3 O8 P1 RESIDUE C26 31 CONECT O4 1 S1 CONECT S1 4 O4 O2 O3 O1 CONECT O2 1 S1 CONECT O3 2 S1 H3 CONECT O1 2 S1 C1 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 4 C1 C7 C3 H2 CONECT C7 4 C2 C8 H7C1 H7C2 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT H3 1 O3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 END HET C26 31 HETNAM C26 (2R)-2-ETHYL-1-HEXANESULFONIC ACID FORMUL C26 C8 H18 O4 S1 RESIDUE C27 51 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H8 CONECT C9 3 C7 C10 C26 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C26 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 N24 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 C19 H181 H182 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C23 CONECT C22 4 N21 H221 H222 H223 CONECT C23 3 N21 N24 N25 CONECT N24 2 C16 C23 CONECT N25 3 C23 H251 H252 CONECT C26 3 C9 C13 H26 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H26 1 C26 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H251 1 N25 CONECT H252 1 N25 END HET C27 51 HETNAM C27 (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-d HETNAM 2 C27 imethyl-5,6-dihydropyrimidin-4(3H)-one FORMUL C27 C21 H25 N3 O2 RESIDUE C28 58 CONECT C2 3 C1 C3 F7 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C3 3 C2 C4 H3 CONECT C8 4 C5 N9 C10 H8 CONECT F7 1 C2 CONECT N9 3 C8 C11 HN9 CONECT C10 4 C8 F22 F23 F24 CONECT C11 4 N9 C12 C13 H11 CONECT C12 3 C11 N16 O17 CONECT C13 4 C11 S14 H131 H132 CONECT S14 4 C13 N15 O21 O25 CONECT N15 3 S14 C26 C30 CONECT N16 3 C12 C18 HN16 CONECT O17 1 C12 CONECT C18 4 N16 C19 C20 C31 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C18 C19 H201 H202 CONECT O21 1 S14 CONECT F22 1 C10 CONECT F23 1 C10 CONECT F24 1 C10 CONECT O25 1 S14 CONECT C26 4 N15 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 N15 C29 H301 H302 CONECT N32 3 C31 H321 H322 CONECT C31 4 C18 N32 H311 H312 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN16 1 N16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H311 1 C31 CONECT H312 1 C31 END HET C28 58 HETNAM C28 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONY HETNAM 2 C28 L)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]- HETNAM 3 C28 L-ALANINAMIDE FORMUL C28 C19 H26 F4 N4 O4 S1 RESIDUE C29 25 CONECT O14 1 C12 CONECT C12 3 O14 O13 C7 CONECT O13 2 C12 H1 CONECT C7 3 C12 C3 C11 CONECT C3 3 C7 C1 H2 CONECT C1 3 C3 O4 C2 CONECT O4 2 C1 C8 CONECT C8 4 O4 C9 H3 H10 CONECT C9 4 C8 N5 H4 H11 CONECT N5 3 C9 C10 C2 CONECT C10 4 N5 H5 H6 H7 CONECT C2 3 C1 N5 C6 CONECT C6 3 C2 C11 H8 CONECT C11 3 C7 C6 H9 CONECT H1 1 O13 CONECT H2 1 C3 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C6 CONECT H9 1 C11 CONECT H10 1 C8 CONECT H11 1 C9 END HET C29 25 HETNAM C29 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic ac HETNAM 2 C29 id FORMUL C29 C10 H11 N1 O3 RESIDUE C2A 17 CONECT N 3 C HN1 HN2 CONECT C 4 N C1 HC1 HC2 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL8 CONECT C6 3 C1 C5 H6 CONECT CL8 1 C5 CONECT HN1 1 N CONECT HN2 1 N CONECT HC1 1 C CONECT HC2 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 END HET C2A 17 HETSYN C2A INHIBITOR OF THROMBIN HETNAM C2A 1-(3-CHLOROPHENYL)METHANAMINE FORMUL C2A C7 H8 Cl1 N1 RESIDUE C2B 17 CONECT N1 3 CB HN11 HN12 CONECT CB 4 N1 CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 CL CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT CL 1 CZ CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET C2B 17 HETNAM C2B 1-(4-CHLOROPHENYL)METHANAMINE FORMUL C2B C7 H8 Cl1 N1 RESIDUE C2C 3 CONECT CU2 1 CL CONECT CL 2 CU2 CU3 CONECT CU3 1 CL END HET C2C 3 HETNAM C2C CU-CL-CU LINKAGE FORMUL C2C Cl1 Cu2 RESIDUE C2D 62 CONECT O1 2 C20 H1 CONECT CL2 1 C6 CONECT CL3 1 C17 CONECT C4 3 C5 C6 H4 CONECT C5 3 C4 C7 H5 CONECT C6 3 CL2 C4 C8 CONECT C7 3 C5 C9 S10 CONECT C8 3 C6 C9 H8 CONECT C9 3 C7 C8 C12 CONECT S10 2 C7 C11 CONECT C11 3 S10 C12 H11 CONECT C12 3 C9 C11 C13 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 H14 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 N18 H161 H162 CONECT C17 4 CL3 N18 C19 H117 CONECT N18 3 C16 C17 C20 CONECT C19 4 C17 N21 H19 H191 CONECT C20 4 O1 N18 C22 H220 CONECT N21 2 C19 C22 CONECT C22 3 C20 N21 N23 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 C27 H251 H252 CONECT C26 4 C27 C28 H26 H261 CONECT C27 4 C25 C26 N29 H227 CONECT C28 4 C26 C30 H28 H281 CONECT N29 3 C27 C31 HN1 CONECT C30 4 C28 C31 H30 H301 CONECT C31 4 N29 C30 H31 H311 CONECT H1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H117 1 C17 CONECT H19 1 C19 CONECT H191 1 C19 CONECT H220 1 C20 CONECT H23 1 N23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H261 1 C26 CONECT H227 1 C27 CONECT H28 1 C28 CONECT H281 1 C28 CONECT H30 1 C30 CONECT H301 1 C30 CONECT H31 1 C31 CONECT H311 1 C31 CONECT HN1 1 N29 END HET C2D 62 HETNAM C2D 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMIN HETNAM 2 C2D O}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRA HETNAM 3 C2D ZIN-2-OL FORMUL C2D C22 H31 Cl2 N5 O1 S1 RESIDUE C2E 70 CONECT P1 4 O2P O1P O5' O3A CONECT O2P 2 P1 HO2P CONECT O1P 1 P1 CONECT O5' 2 P1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P11 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT P11 4 O3' O21 O11 O5A CONECT O21 2 P11 HO21 CONECT O11 1 P11 CONECT O5A 2 P11 C5A CONECT C5A 4 O5A C4A H511 H512 CONECT C4A 4 C5A O4A C3A H4A CONECT O4A 2 C4A C1A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 P1 C3A CONECT C2A 4 C3A O2A C1A H2A CONECT O2A 2 C2A HO2A CONECT C1A 4 O4A C2A N91 H1A CONECT N91 3 C1A C81 C41 CONECT C81 3 N91 N71 H81 CONECT N71 2 C81 C51 CONECT C51 3 N71 C61 C41 CONECT C61 3 C51 O61 N11 CONECT O61 1 C61 CONECT N11 3 C61 C21 HN11 CONECT C21 3 N11 N21 N31 CONECT N21 3 C21 HN24 HN23 CONECT N31 2 C21 C41 CONECT C41 3 N91 C51 N31 CONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO21 1 O21 CONECT H511 1 C5A CONECT H512 1 C5A CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H1A 1 C1A CONECT H81 1 C81 CONECT HN11 1 N11 CONECT HN24 1 N21 CONECT HN23 1 N21 END HET C2E 70 HETSYN C2E c-di-GMP, Cyclic diguanosine monophosphate HETNAM C2E 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12 HETNAM 2 C2E -tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d: HETNAM 3 C2E 3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9 HETNAM 4 C2E -diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) FORMUL C2E C20 H24 N10 O14 P2 RESIDUE C2F 58 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C11 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C15 HN1 CONECT C11 4 N5 H111 H112 H113 CONECT C12 3 C13 C17 C CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N10 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C 3 C12 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET C2F 58 HETNAM C2F 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID FORMUL C2F C20 H25 N7 O6 RESIDUE C2G 51 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 N1 C5 HC6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' HC1 CONECT C2' 4 C1' O2' C3' HC2 CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' C4' O3' HC3 CONECT C4' 4 C3' O4' C5' HC4 CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3 CONECT C5' 4 C4' O5' HC51 HC52 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB C3G CONECT O1G 2 C1G H1G CONECT C1G 4 O1G C2G H1G1 H1G2 CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G HOG CONECT C3G 4 O3B C2G H3G1 H3G2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HC1 1 C1' CONECT HC2 1 C2' CONECT HO2 1 O2' CONECT HC3 1 C3' CONECT HC4 1 C4' CONECT HO3 1 O3' CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H1G 1 O1G CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H2G 1 C2G CONECT HOG 1 O2G CONECT H3G1 1 C3G CONECT H3G2 1 C3G END HET C2G 51 HETSYN C2G CYTIDINE 5'-DIPHOSPHOGLYCEROL HETNAM C2G [CYTIDINE-5'-PHOSPHATE] GLYCERYLPHOSPHORIC ACID ESTER FORMUL C2G C12 H21 N3 O13 P2 RESIDUE C2L 48 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' CA' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O3' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT C7 4 C5 H71 H72 H73 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET C2L 48 HETNAM C2L 5-METHYL-3'-O-METHOXYETHYL CYTIDINE 5'-MONOPHOSPHATE FORMUL C2L C13 H22 N3 O9 P1 RESIDUE C2M 27 CONECT N1 2 C2 C5 CONECT C2 3 N1 N2 N3 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 N4 CONECT C4 3 C3 C5 C6 CONECT C5 3 N1 C4 C12 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 CL2 CONECT C9 3 C8 C10 CL1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT N3 3 C2 HN31 HN32 CONECT N4 3 C3 HN41 HN42 CONECT C12 4 C5 H121 H122 H123 CONECT CL1 1 C9 CONECT CL2 1 C8 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET C2M 27 HETSYN C2M METOPRINE, METHODICHLOROPHEN HETNAM C2M 5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAMINE FORMUL C2M C11 H10 Cl2 N4 RESIDUE C2N 13 CONECT CL 1 CB CONECT CB 4 CL CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA H H2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N END HET C2N 13 HETSYN C2N 3-CHLOROALANINATE HETNAM C2N 3-chloro-D-alanine FORMUL C2N C3 H6 Cl1 N1 O2 RESIDUE C2O 3 CONECT CU2 1 O1 CONECT CU3 1 O1 CONECT O1 2 CU2 CU3 END HET C2O 3 HETNAM C2O CU-O-CU LINKAGE FORMUL C2O Cu2 O1 RESIDUE C2P 35 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' P CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT P 4 O2' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET C2P 35 HETNAM C2P CYTIDINE-2'-MONOPHOSPHATE FORMUL C2P C9 H14 N3 O8 P1 RESIDUE C2R 36 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA H3A CONECT O5' 2 PA C5' CONECT C2' 4 O2' C3' C1' H2' CONECT O2' 2 C2' H3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C3' C5' O4' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C5 C2 CONECT C5 3 N1 C4 N5 CONECT C4 3 C5 N3 C6 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT N5 3 C5 HN51 HN52 CONECT C6 3 C4 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT H2A 1 O2A CONECT H3A 1 O3A CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HO7 1 O7 END HET C2R 36 HETSYN C2R CAIR, 4-CARBOXY-5-AMINOIMIDAZOLE RIBONUCLEOTIDE HETNAM C2R 5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDA HETNAM 2 C2R ZOLE-4-CARBOXYLIC ACID FORMUL C2R C9 H14 N3 O9 P1 RESIDUE C2S 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 S1P S2P O5' CONECT S1P 1 P CONECT S2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 S2P CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2'2 1 C2' END HET C2S 34 HETNAM C2S CYTIDINE-5'-DITHIOPHOSPHORATE FORMUL C2S C9 H14 N3 O5 P1 S2 RESIDUE C2T 28 CONECT C1 3 O1 C2 O2 CONECT N1 3 N2 C3 HA CONECT O1 2 C1 H1 CONECT C2 4 C1 C3 H21C H22C CONECT N2 4 N1 C4 C5 C6 CONECT O2 1 C1 CONECT C3 4 N1 C2 H31C H32C CONECT C4 4 N2 H41C H42C H43C CONECT C5 4 N2 H51C H52C H53C CONECT C6 4 N2 C10 H61C H62C CONECT C10 4 C6 H101 H102 H103 CONECT H1 1 O1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HA 1 N1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET C2T 28 HETNAM C2T 3-(1-Ethyl-1,1-dimethylhydrazin-1-ium-2-yl)propanoic ac HETNAM 2 C2T id FORMUL C2T C7 H17 N2 O2 1+ RESIDUE C2U 16 CONECT O7B 2 C7 HO7B CONECT C7 3 O7B O7A C6 CONECT O7A 1 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 O5 C4 CONECT O5 2 C5 HO5 CONECT C4 3 C5 CL4 C3 CONECT CL4 1 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 CL2 CONECT CL2 1 C2 CONECT HO7B 1 O7B CONECT H1 1 C1 CONECT HO5 1 O5 CONECT H3 1 C3 END HET C2U 16 HETNAM C2U 3,5-dichloro-2-hydroxybenzoic acid FORMUL C2U C7 H4 Cl2 O3 RESIDUE C2X 178 CONECT O6G 1 C6G CONECT C6G 3 O6G C5G N1G CONECT C5G 3 C6G N7G C4G CONECT N7G 2 C5G C8G CONECT C8G 3 N7G N9G H8G CONECT N1G 2 C6G C2G CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G HN2G HN2A CONECT N3G 3 C2G C4G HN3G CONECT C4G 3 C5G N3G N9G CONECT N9G 3 C8G C4G C1E CONECT C1E 4 N9G C2E O4E H1E CONECT C2E 4 C1E O2E C3E H2E CONECT O2E 2 C2E C6E CONECT C6E 4 O2E H6E H6EA H6EB CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E PV CONECT PV 4 O3E O2V O1V O5C CONECT O2V 2 PV HO2V CONECT O1V 1 PV CONECT O5C 2 PV C5C CONECT C5C 4 O5C C4C H5C H5CA CONECT C4C 4 C5C C7C C3C H4C CONECT C7C 4 C4C N1C H7C H7CA CONECT N1C 3 C7C C6C C2C CONECT C6C 4 N1C C9I H6C H6CA CONECT C9I 3 C6C C8I C4I CONECT C8I 3 C9I N7I H8I CONECT N7I 3 C8I C5I HN7I CONECT C5I 3 N7I C6I C4I CONECT C6I 3 C5I N6I N1I CONECT N6I 3 C6I HN6I HN6A CONECT N1I 2 C6I C2I CONECT C2I 3 N1I N3I H2I CONECT N3I 2 C2I C4I CONECT C4I 3 C9I C5I N3I CONECT C2C 4 N1C C3C H2C H2CA CONECT C3C 4 C4C C2C O3C H3C CONECT O3C 2 C3C PY CONECT PY 4 O3C O1Y O2Y O5D CONECT O1Y 1 PY CONECT O2Y 2 PY HO2Y CONECT O5D 2 PY C5D CONECT C5D 4 O5D C4D H5D H5DA CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C1D 4 O4D N9N C2D H1D CONECT N9N 3 C1D C4N C8N CONECT C4N 3 N9N N3N C5N CONECT N3N 3 C4N C2N HN3N CONECT C2N 3 N3N N2N N1N CONECT N2N 3 C2N HN2N HN2B CONECT N1N 2 C2N C6N CONECT C6N 3 N1N O6N C5N CONECT O6N 1 C6N CONECT C5N 3 C4N C6N N7N CONECT N7N 2 C5N C8N CONECT C8N 3 N9N N7N H8N CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D C6D CONECT C6D 4 O2D H6D H6DA H6DB CONECT C3D 4 C4D C2D O3D H3D CONECT O3D 2 C3D PZ CONECT O4E 2 C1E C4E CONECT C4E 4 C3E O4E C5E H4E CONECT C5E 4 C4E O5E H5E H5EA CONECT O5E 2 C5E PU CONECT PU 4 O5E O1U O2U O3U CONECT O1U 2 PU HO1U CONECT O2U 1 PU CONECT O3U 2 PU C1L CONECT C1L 4 O3U C2L H1L H1LA CONECT C2L 4 C1L C3L H2L H2LA CONECT C3L 4 C2L C4L H3L H3LA CONECT C4L 4 C3L C5L H4L H4LA CONECT C5L 4 C4L C6L H5L H5LA CONECT C6L 4 C5L O6L H6L H6LA CONECT O6L 2 C6L N6L CONECT N6L 3 O6L O3X HN6L CONECT O3X 2 N6L PX CONECT PX 4 O3X O2X O1X O3B CONECT O2X 1 PX CONECT O1X 2 PX HO1X CONECT O3B 2 PX C3B CONECT C3B 4 O3B C4B C2B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 C5B PZ CONECT PZ 4 O3D O5B O2Z O1Z CONECT O2Z 1 PZ CONECT O1Z 2 PZ HO1Z CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B C6B CONECT C6B 4 O2B H6BB H6BA H6BC CONECT C1B 4 C2B O4B N9A H1B CONECT O4B 2 C4B C1B CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A N7A C6A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A HN6B HN6C CONECT H8G 1 C8G CONECT HN2G 1 N2G CONECT HN2A 1 N2G CONECT HN3G 1 N3G CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT H6EB 1 C6E CONECT H3E 1 C3E CONECT HO2V 1 O2V CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H4C 1 C4C CONECT H7C 1 C7C CONECT H7CA 1 C7C CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT H8I 1 C8I CONECT HN6I 1 N6I CONECT HN6A 1 N6I CONECT H2I 1 C2I CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H3C 1 C3C CONECT HO2Y 1 O2Y CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H4D 1 C4D CONECT H1D 1 C1D CONECT HN3N 1 N3N CONECT HN2N 1 N2N CONECT HN2B 1 N2N CONECT H8N 1 C8N CONECT H2D 1 C2D CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT H6DB 1 C6D CONECT H3D 1 C3D CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H5EA 1 C5E CONECT HO1U 1 O1U CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H2L 1 C2L CONECT H2LA 1 C2L CONECT H3L 1 C3L CONECT H3LA 1 C3L CONECT H4L 1 C4L CONECT H4LA 1 C4L CONECT H5L 1 C5L CONECT H5LA 1 C5L CONECT H6L 1 C6L CONECT H6LA 1 C6L CONECT HN6L 1 N6L CONECT HO1X 1 O1X CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HO1Z 1 O1Z CONECT H2B 1 C2B CONECT H6BB 1 C6B CONECT H6BA 1 C6B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT HN6B 1 N6A CONECT HN6C 1 N6A CONECT HN7I 1 N7I CONECT H6BC 1 C6B END HET C2X 178 HETNAM C2X 9,9'-{(2R,3R,3aR,5S,7aR,9R,10R,10aR,12S,23R,25aR,27R,28 HETNAM 2 C2X R,28aR,30S,32aR,35aR,37S,39aR)-9-(6-amino-9H-purin-9-yl HETNAM 3 C2X )-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]- HETNAM 4 C2X 5,12,23,30,37-pentahydroxy-3,10,28-trimethoxy-5,12,23,3 HETNAM 5 C2X 0,37-pentaoxidotetracosahydro-2H,7H,25H-trifuro[3,2-f:3 HETNAM 6 C2X ',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23, HETNAM 7 C2X 27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopenta HETNAM 8 C2X triacontine-2,27-diyl}bis(2-amino-3,9-dihydro-6H-purin- HETNAM 9 C2X 6-one) FORMUL C2X C51 H72 N21 O29 P5 RESIDUE C31 46 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' CC HB'1 HB'2 CONECT CC 4 CB' ND' HCC1 HCC2 CONECT ND' 3 CC HD'1 HD'2 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HD'1 1 ND' CONECT HD'2 1 ND' END HET C31 46 HETNAM C31 2'-O-3-AMINOPROPYL CYTIDINE-5'-MONOPHOSPHATE FORMUL C31 C12 H21 N4 O8 P1 RESIDUE C32 34 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT BR 1 C5 CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H6 1 C6 END HET C32 34 HETNAM C32 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C32 C9 H13 Br1 N3 O7 P1 RESIDUE C33 83 CONECT C5 3 C10 C4 C6 CONECT C10 3 C5 C1 C19 CONECT C1 4 C10 C2 O1 H1 CONECT C2 4 C1 C3 C28 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C5 C3 H41 H42 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C17 C18 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C8 C11 H91 H92 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C19 3 C10 H191 H192 CONECT O3 2 C3 HO3 CONECT O1 2 C1 HO1 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C18 4 C13 H181 H182 H183 CONECT C21 4 C20 H211 H212 H213 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 O25 C27 C26 CONECT O25 2 C25 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT C28 4 C2 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO3 1 O3 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET C33 83 HETSYN C33 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROP HETSYN 2 C33 YL-,(1A,2A,3B,5Z,7E) HETNAM C33 2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3 FORMUL C33 C30 H50 O3 RESIDUE C34 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 C7 H4 CONECT C7 4 N4 H7C1 H7C2 H7C3 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H4 1 N4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET C34 37 HETNAM C34 N4-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C34 C10 H16 N3 O7 P1 RESIDUE C35 106 CONECT C37 3 C36 C32 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 CL C34 CONECT CL 1 C35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C37 C33 N10 CONECT N10 3 C32 N9 C30 CONECT N9 2 N10 C29 CONECT C30 3 N10 C31 N11 CONECT C31 4 C30 H311 H312 H313 CONECT N11 2 C30 C29 CONECT C29 3 N9 N11 C28 CONECT C28 3 C29 O5 N8 CONECT O5 1 C28 CONECT N8 3 C28 C23 H8 CONECT C23 4 N8 C24 C22 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N5 H261 H262 CONECT N5 2 C26 C27 CONECT C27 3 N5 N6 N7 CONECT N6 3 C27 H6N1 H6N2 CONECT N7 3 C27 H7N1 H7N2 CONECT C22 3 C23 O4 N4 CONECT O4 1 C22 CONECT N4 3 C22 C17 H4 CONECT C17 4 N4 C18 C16 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT C16 3 C17 O3 N3 CONECT O3 1 C16 CONECT N3 3 C16 C11 H3 CONECT C11 4 N3 C12 C10 H11 CONECT C12 4 C11 C15 C13 H12 CONECT C15 4 C12 H151 H152 H153 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C10 3 C11 O2 N2 CONECT O2 1 C10 CONECT N2 3 C10 C8 H2 CONECT C8 4 N2 C9 C7 HA CONECT C9 3 C8 O1 N1 CONECT O1 1 C9 CONECT N1 3 C9 H1N1 H1N2 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C6 3 C7 C5 C3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C1 HC CONECT C1 3 C4 F1 C2 CONECT F1 1 C1 CONECT C2 3 C1 C3 HD CONECT C3 3 C6 C2 HB CONECT H37 1 C37 CONECT H36 1 C36 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H8 1 N8 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H7N1 1 N7 CONECT H7N2 1 N7 CONECT H4 1 N4 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H3 1 N3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H2 1 N2 CONECT HA 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H5 1 C5 CONECT HB 1 C3 CONECT HC 1 C4 CONECT HD 1 C2 END HET C35 106 HETNAM C35 N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-Y HETNAM 2 C35 L]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUC HETNAM 3 C35 YL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE FORMUL C35 C37 H51 Cl1 F1 N11 O5 RESIDUE C36 40 CONECT OXT 2 C HXT CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 4 C4 C6 F C CONECT C6 4 N1 C5 H6 HC2 CONECT F 1 C5 CONECT C 4 OXT C5 HC1 HC3 CONECT HXT 1 OXT CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H6 1 C6 CONECT HC1 1 C CONECT HC2 1 C6 CONECT HC3 1 C END HET C36 40 HETNAM C36 5-METHYL-5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C36 C10 H17 F1 N3 O8 P1 RESIDUE C37 34 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 F CONECT C6 3 N1 C5 H6 CONECT F 1 C5 CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H6 1 C6 END HET C37 34 HETNAM C37 5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C37 C9 H13 F1 N3 O7 P1 RESIDUE C38 34 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 I CONECT C6 3 N1 C5 H6 CONECT I 1 C5 CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H6 1 C6 END HET C38 34 HETNAM C38 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C38 C9 H13 I1 N3 O7 P1 RESIDUE C39 82 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 O6 H5C1 H5C2 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C13 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C18 C21 H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 4 C17 C22 H211 H212 CONECT C22 4 C21 N23 C24 H22 CONECT N23 3 C22 H231 H232 CONECT C24 4 C22 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 3 C27 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET C39 82 HETNAM C39 N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-MET HETNAM 2 C39 HYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)B HETNAM 3 C39 ENZAMIDE FORMUL C39 C27 H47 N3 O5 RESIDUE C3A 76 CONECT C2 3 C1 C3 H2 CONECT C5 3 O4 O6 N7 CONECT C1 3 C2 H11A H12 CONECT C3 4 C2 O4 H31A H32A CONECT O4 2 C5 C3 CONECT O6 1 C5 CONECT C8 4 C9 N7 C16 H8 CONECT C9 4 C8 C10 H91 H92 CONECT N7 3 C5 C8 HN7 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 C15 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 H14 CONECT C15 4 C11 N14 H151 H152 CONECT C16 3 C8 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 N19 N41 CONECT N19 2 C18 O20 CONECT O20 2 N19 C21 CONECT C21 3 O20 C22 N41 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C29 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 3 C26 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 C40 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 3 C33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 C40 CONECT C40 4 C32 C39 H401 H402 CONECT N41 2 C18 C21 CONECT H2 1 C2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 END HET C3A 76 HETNAM C3A ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)C HETNAM 2 C3A ARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROL HETNAM 3 C3A IDIN-3-YLPROPYL}CARBAMATE FORMUL C3A C31 H35 N5 O5 RESIDUE C3B 34 CONECT C1' 4 C2' O5' N1 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET C3B 34 HETSYN C3B 1-D-glucopyranosyl-cytosine HETNAM C3B 4-amino-1-beta-D-glucopyranosylpyrimidin-2(1H)-one FORMUL C3B C10 H15 N3 O6 RESIDUE C3D 62 CONECT C1 4 C2 C10 C17 H1 CONECT C2 4 C1 C3 C11 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C1 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 O23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C24 4 C25 O23 H241 H242 CONECT C25 4 C24 N26 H251 H252 CONECT C27 4 C28 N26 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT O7 2 C7 HO7 CONECT O23 2 C20 C24 CONECT N26 3 C25 C27 C30 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 N26 C29 H301 H302 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HO7 1 O7 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 END HET C3D 62 HETNAM C3D (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]- HETNAM 2 C3D 5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL FORMUL C3D C28 H31 N1 O2 RESIDUE C3F 42 CONECT O4 1 C4 CONECT C4 3 O4 N3 C4A CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 2 C2 C10 CONECT C4A 3 C4 C10 N5 CONECT C10 3 N1 C4A N10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C10 C9A C1' CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N1' H3'1 H3'2 CONECT C5' 3 N1' O2' O1' CONECT N1' 3 C3' C5' H1' CONECT O2' 2 C5' H2' CONECT O1' 1 C5' CONECT H3 1 N3 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H1' 1 N1' CONECT H2' 1 O2' END HET C3F 42 HETNAM C3F 3-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin- HETNAM 2 C3F 10-yl]propylcarbamic acid FORMUL C3F C16 H17 N5 O4 RESIDUE C3M 48 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 4 N1 C3 C10 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 C2 O11 C12 H10 CONECT O11 2 C10 H11 CONECT C12 4 C10 N13 H121 H122 CONECT N13 3 C12 S14 H13 CONECT S14 4 N13 O15 O16 C17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT C17 3 S14 C18 C26 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C26 CONECT C26 3 C17 C25 H26 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 END HET C3M 48 HETSYN C3M INHIBITOR OF THROMBIN HETNAM C3M N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE- HETNAM 2 C3M 2-SULFONAMIDE FORMUL C3M C20 H22 N2 O3 S1 RESIDUE C3O 84 CONECT C5 3 C4 C10 C6 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 O2 H3 CONECT C2 4 C3 C1 O28 H2 CONECT C1 4 C2 C10 O1 H1 CONECT C10 3 C5 C1 C19 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C17 C18 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C8 C11 H91 H92 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C19 3 C10 H191 H192 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C18 4 C13 H181 H182 H183 CONECT C21 4 C20 H211 H212 H213 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 O25 C27 C26 CONECT O25 2 C25 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT O28 2 C2 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 H311 H312 H313 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET C3O 84 HETSYN C3O 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROP HETSYN 2 C3O OXY-,(1A,2A,3B,5Z,7E) HETNAM C3O 2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3 FORMUL C3O C30 H50 O4 RESIDUE C3P 35 CONECT P 4 O1P O2P O3P O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2'1 CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET C3P 35 HETNAM C3P CYTIDINE-3'-MONOPHOSPHATE FORMUL C3P C9 H14 N3 O8 P1 RESIDUE C3Q 89 CONECT C1 4 C2 C5 H1 H1A CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 C8 H3 H3A CONECT C4 4 C2 C9 H4 H4A CONECT C5 4 C1 C6 C7 H5 CONECT C6 4 C5 C8 H6 H6A CONECT C7 4 C5 C9 H7 H7A CONECT C8 4 C3 C6 C10 H8 CONECT C9 4 C4 C7 C10 C33 CONECT C10 4 C8 C9 H10 H10A CONECT C11 3 C12 C14 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 N1 CONECT C15 3 C14 C16 C20 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 C18 S1 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N1 3 C14 C21 C22 CONECT C21 4 N1 H22 H22A H22B CONECT C22 4 N1 H23 H23A H23B CONECT C23 3 N2 O3 C32 CONECT N2 3 C23 C24 HN25 CONECT C24 4 N2 C25 H26 H26A CONECT C25 4 C24 C26 H27 H27A CONECT C26 4 C25 C27 H28 H28A CONECT C27 4 C26 C28 H29 H29A CONECT C28 4 C27 C29 H30 H30A CONECT C29 4 C28 C30 H31 H31A CONECT C30 4 C29 C31 H32 H32A CONECT C31 4 C30 N3 H33 H33A CONECT N3 3 C31 S1 HN34 CONECT O1 1 S1 CONECT S1 4 C17 N3 O1 O2 CONECT O2 1 S1 CONECT O3 1 C23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C21 CONECT H22A 1 C21 CONECT H22B 1 C21 CONECT H23 1 C22 CONECT H23A 1 C22 CONECT H23B 1 C22 CONECT HN25 1 N2 CONECT H26 1 C24 CONECT H26A 1 C24 CONECT H27 1 C25 CONECT H27A 1 C25 CONECT H28 1 C26 CONECT H28A 1 C26 CONECT H29 1 C27 CONECT H29A 1 C27 CONECT H30 1 C28 CONECT H30A 1 C28 CONECT H31 1 C29 CONECT H31A 1 C29 CONECT H32 1 C30 CONECT H32A 1 C30 CONECT H33 1 C31 CONECT H33A 1 C31 CONECT HN34 1 N3 CONECT C32 4 C23 C33 H39 H39A CONECT C33 4 C9 C32 H48 H49 CONECT H39 1 C32 CONECT H39A 1 C32 CONECT H48 1 C33 CONECT H49 1 C33 END HET C3Q 89 HETNAM C3Q N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino HETNAM 2 C3Q )octyl]-3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pr HETNAM 3 C3Q opanamide FORMUL C3Q C33 H49 N3 O3 S1 RESIDUE C3S 78 CONECT C65 4 C63 H651 H652 H653 CONECT C63 4 C65 C69 C60 H63 CONECT C69 4 C63 H691 H692 H693 CONECT C60 4 C63 C57 H601 H602 CONECT C57 4 C60 C54 H571 H572 CONECT C54 4 C57 C48 H541 H542 CONECT C48 4 C54 C50 C38 H48 CONECT C50 4 C48 H501 H502 H503 CONECT C38 4 C48 C35 C29 H38 CONECT C35 4 C38 C32 H351 H352 CONECT C29 4 C38 C26 C40 C30 CONECT C26 4 C29 C23 H261 H262 CONECT C40 4 C29 H401 H402 H403 CONECT C30 4 C29 C32 C18 H30 CONECT C32 4 C35 C30 H321 H322 CONECT C18 4 C30 C15 C20 H18 CONECT C15 4 C18 C13 H151 H152 CONECT C20 4 C18 C23 C22 H20 CONECT C23 4 C26 C20 H231 H232 CONECT C22 4 C20 C44 C12 C1 CONECT C44 4 C22 H441 H442 H443 CONECT C12 3 C22 C9 C13 CONECT C9 4 C12 C7 H91 H92 CONECT C13 3 C15 C12 H13 CONECT C1 4 C22 C4 H11 H12 CONECT C4 4 C1 C7 H41 H42 CONECT C7 4 C9 C4 O6 H7 CONECT O6 2 C7 S1 CONECT S1 4 O6 O3 O2 O4 CONECT O3 2 S1 HO3 CONECT O2 1 S1 CONECT O4 1 S1 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H653 1 C65 CONECT H63 1 C63 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H693 1 C69 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H38 1 C38 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H18 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H13 1 C13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT HO3 1 O3 END HET C3S 78 HETSYN C3S CHOLESTEROL-SULFATE HETNAM C3S CHOLEST-5-EN-3-YL HYDROGEN SULFATE FORMUL C3S C27 H46 O4 S1 RESIDUE C3X 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 C1' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' O' H2' CONECT C3' 4 C2' O' H3'1 H3'2 CONECT O' 2 C2' C3' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET C3X 28 HETNAM C3X 2,3-EPOXYPROPYL-BETA-D-XYLOSIDE FORMUL C3X C8 H14 O6 RESIDUE C3Y 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HBC1 HBC2 CONECT SG 2 CB C2 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT O2 2 C2 H5 CONECT N1 3 O3 C2 H1 CONECT O3 2 N1 H3 CONECT C2 4 SG C1 O2 N1 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H1 1 N1 CONECT H3 1 O3 CONECT H5 1 O2 END HET C3Y 24 HETNAM C3Y S-[(1S)-1-HYDROXY-1-(HYDROXYAMINO)ETHYL]-L-CYSTEINE FORMUL C3Y C5 H12 N2 O4 S1 RESIDUE C40 76 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 O6 H5C1 H5C2 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C13 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT C16 4 N15 C17 H161 H162 CONECT N15 3 C13 C16 H15 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C16 C18 C19 H17 CONECT C19 4 C17 C20 H191 H192 CONECT N21 3 C20 H211 H212 CONECT C20 4 C19 N21 C22 H20 CONECT C22 4 C20 O23 C24 H22 CONECT O23 2 C22 H23 CONECT C24 4 C22 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 3 C25 O28 N29 CONECT O28 1 C27 CONECT C30 4 N29 C31 H301 H302 CONECT N29 3 C27 C30 H29 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 H331 H332 H333 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H22 1 C22 CONECT H23 1 O23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H29 1 N29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET C40 76 HETNAM C40 N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-D HETNAM 2 C40 IMETHYL-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE FORMUL C40 C25 H43 N3 O5 RESIDUE C41 92 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 O6 H5C1 H5C2 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 O13 CONECT O13 2 C12 C14 CONECT C14 4 O13 H141 H142 H143 CONECT C15 4 C9 C16 H151 H152 CONECT C16 4 C15 C17 C20 H16 CONECT C17 4 C16 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C16 C21 H201 H202 CONECT C21 4 C20 N22 C23 H21 CONECT N22 3 C21 H221 H222 CONECT C23 4 C21 O24 C25 H23 CONECT O24 2 C23 H24 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 C30 H26 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT C30 3 C26 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C33 H32 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 C33 C35 C36 C37 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 3 C34 O38 N39 CONECT O38 1 C37 CONECT N39 3 C37 H391 H392 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21 1 C21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H32 1 N32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H391 1 N39 CONECT H392 1 N39 END HET C41 92 HETNAM C41 ALISKIREN FORMUL C41 C30 H53 N3 O6 RESIDUE C42 35 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H4N1 H4N2 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT N 3 C3' HN1 HN2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT HN1 1 N CONECT HN2 1 N END HET C42 35 HETNAM C42 3'-AMINO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C42 C9 H15 N4 O6 P1 RESIDUE C43 45 CONECT P 4 OP3 OP2 OP1 O5' CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT OC' 2 CB' CD' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET C43 45 HETNAM C43 2'-O-METHYOXYETHYL-CYTIDINE-5'-MONOPHOSPHATE FORMUL C43 C12 H20 N3 O9 P1 RESIDUE C44 84 CONECT C1 3 N2 O7 C8 CONECT N2 3 C1 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 C6 O82 H4 CONECT C5 4 C3 C14 H5C1 H5C2 CONECT C6 4 C4 N20 H6C1 H6C2 CONECT O7 1 C1 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N32 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N75 CONECT C13 3 C8 C12 H13 CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N20 3 C6 C54 H20 CONECT N32 3 C10 C33 H32 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT S41 4 C42 O52 O53 N75 CONECT C42 4 S41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 N75 H451 H452 CONECT O52 1 S41 CONECT O53 1 S41 CONECT C54 4 N20 C56 C60 H54 CONECT C56 4 C54 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 H581 H582 CONECT C59 3 C58 C60 C67 CONECT C60 3 C54 C59 C70 CONECT C67 3 C59 C68 H67 CONECT C68 3 C67 C69 H68 CONECT C69 3 C68 C70 H69 CONECT C70 3 C60 C69 H70 CONECT N75 3 C12 S41 C45 CONECT O82 2 C4 H82 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H82 1 O82 CONECT H20 1 N20 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H32 1 N32 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H54 1 C54 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H67 1 C67 CONECT H70 1 C70 CONECT H68 1 C68 CONECT H69 1 C69 END HET C44 84 HETNAM C44 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydr HETNAM 2 C44 onaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazi HETNAM 3 C44 nan-2-yl)-5-(ethylamino)benzamide FORMUL C44 C33 H42 N4 O4 S1 RESIDUE C45 38 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 O H4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT CM2 4 O HM21 HM22 HM23 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HA CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O 2 N4 CM2 CONECT O3P 1 P CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HA 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1P 1 O1P CONECT H2P 1 O2P END HET C45 38 HETNAM C45 N4-METHOXY-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL C45 C10 H16 N3 O8 P1 RESIDUE C46 39 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 O4 H4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 N1 C5 H6 CONECT CM5 4 C5 C7 HM51 HM52 CONECT O4 2 N4 C7 CONECT C7 4 CM5 O4 H7C1 H7C2 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4 1 N4 CONECT H6 1 C6 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 END HET C46 39 HETNAM C46 6H,8H-3,4-DIHYDROPYRIMIDO[4,5-C][1,2]OXAZIN-7-0NE(CYTID HETNAM 2 C46 INE)-5'-MONOPHOSPHATE FORMUL C46 C11 H16 N3 O8 P1 RESIDUE C47 78 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 O4 C5 CONECT O4 1 C3 CONECT C5 4 C3 C6 C14 H5 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 N13 CONECT N13 3 C12 C14 C15 CONECT C14 4 C5 N13 H141 H142 CONECT C15 3 N13 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C18 H171 H172 CONECT C18 4 C17 C19 C20 C21 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 4 C18 C22 H211 H212 CONECT C22 4 C21 N23 C24 H22 CONECT N23 3 C22 H231 H232 CONECT C24 4 C22 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 3 C27 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET C47 78 HETNAM C47 METHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9-BUTYLAMINO-6-HYDROX HETNAM 2 C47 Y-3,3,8-TRIMETHYL-9-OXO-NONANOYL]-3,4-DIHYDRO-2H-QUINOL HETNAM 3 C47 INE-3-CARBOXYLATE FORMUL C47 C27 H43 N3 O5 RESIDUE C48 56 CONECT O1 1 C9 CONECT O2 1 C11 CONECT O3 1 C12 CONECT O4 1 C21 CONECT N5 3 C12 C13 HN5 CONECT N6 3 C21 C22 C23 CONECT N7 3 C9 C24 HN7 CONECT N8 2 C26 C30 CONECT C9 3 O1 N7 C10 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 O2 C10 C12 CONECT C12 3 O3 N5 C11 CONECT C13 4 N5 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 O4 N6 C13 CONECT C22 4 N6 H221 H222 H223 CONECT C23 4 N6 H231 H232 H233 CONECT C24 4 N7 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 N8 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 N8 C29 H30 CONECT HN5 1 N5 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET C48 56 HETNAM C48 N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYR HETNAM 2 C48 IDIN-2-YL-ETHYL)-SUCCINAMIDE FORMUL C48 C22 H26 N4 O4 RESIDUE C49 38 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 N4 C5 CONECT N4 2 C4 HN1 CONECT C5 4 C4 C6 CM5 F CONECT C6 3 N1 C5 SG CONECT CM5 4 C5 HM51 HM52 HM53 CONECT F 1 C5 CONECT SG 1 C6 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HN1 1 N4 END HET C49 38 HETNAM C49 4-THIO,5-FLUORO,5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSP HETNAM 2 C49 HATE FORMUL C49 C10 H15 F1 N3 O7 P1 S1 RESIDUE C4A 71 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21A H22A CONECT C4 4 C5 C3 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 C13 H6 CONECT C3 4 C2 C4 H31 H32 CONECT C8 3 O9 N7 O10 CONECT O9 1 C8 CONECT N7 3 C6 C8 HN7 CONECT O10 2 C8 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT O14 1 C13 CONECT C15 3 N16 N38 C13 CONECT N16 2 C15 O17 CONECT O17 2 N16 C18 CONECT C18 3 O17 C19 N38 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C23 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C30 C33 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 C32 C37 CONECT C32 3 C31 C33 C34 CONECT C33 4 C29 C32 H331 H332 CONECT C34 3 C32 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C31 C36 H37 CONECT N38 2 C15 C18 CONECT C13 3 C6 O14 C15 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET C4A 71 HETNAM C4A ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-Y HETNAM 2 C4A LAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]P HETNAM 3 C4A ENTYL}CARBAMATE FORMUL C4A C28 H33 N5 O5 RESIDUE C4B 33 CONECT C1' 4 C2' O5' N1 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 N5 CONECT O4 1 C4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N1 N5 O6 CONECT O6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT HN3 1 N3 CONECT HN5 1 N5 END HET C4B 33 HETNAM C4B 1-beta-D-glucopyranosyl-1,3,5-triazinane-2,4,6-trione FORMUL C4B C9 H13 N3 O8 RESIDUE C4C 40 CONECT C1 4 N3 H11A H12 H13A CONECT N3 3 C1 C2 C3 CONECT C2 4 N3 H21 H22 H23 CONECT C3 4 N3 C4 H31 H32 CONECT C4 4 C3 N1 H41 H42 CONECT N1 3 C4 C12 C5 CONECT C12 3 N1 C13 N2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N2 H16 CONECT N2 2 C12 C16 CONECT C5 4 N1 C6 H51 H52 CONECT C6 3 C5 C11 C7 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 CL1 CONECT CL1 1 C9 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 END HET C4C 40 HETNAM C4C N-(4-chlorobenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane- HETNAM 2 C4C 1,2-diamine FORMUL C4C C16 H20 Cl1 N3 RESIDUE C4E 27 CONECT N10 3 C11 C7 HN10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C7 3 N10 C6 C8 CONECT C6 3 C7 N5 H6 CONECT C8 3 C7 C9 C4 CONECT C9 3 C8 C1 H9 CONECT C4 3 C8 N5 N3 CONECT N5 3 C6 C4 HN5 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 H2 CONECT C1 3 C9 C2 H1 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN5 1 N5 CONECT H2 1 C2 CONECT H1 1 C1 END HET C4E 27 HETNAM C4E N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine FORMUL C4E C13 H11 N3 RESIDUE C4F 32 CONECT C15 4 O14 H15 H15A H15B CONECT O14 2 C15 C13 CONECT C13 3 O14 C16 C12 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C11 H18 CONECT C12 3 C13 C11 H12 CONECT C11 3 C18 C12 C10 CONECT C10 4 C11 C9 H10 H10A CONECT C9 3 C10 C1 C8 CONECT C1 3 C9 C6 C2 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C1 N7 N5 CONECT N5 2 C6 C4 CONECT C4 3 N5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET C4F 32 HETNAM C4F 3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine FORMUL C4F C15 H14 N2 O1 RESIDUE C4H 54 CONECT C1 3 C2 C3 C10 CONECT C2 3 C1 C13 H2 CONECT C3 3 C1 N4 C7 CONECT N4 3 C3 C5 C6 CONECT C5 4 N4 H51 H52 H53 CONECT C6 4 N4 H61 H62 H63 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 C11 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C2 C12 H13 CONECT S14 4 C11 N15 O26 O27 CONECT N15 3 S14 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 C23 S25 H241 H242 CONECT S25 2 C24 H25 CONECT O26 1 S14 CONECT O27 1 S14 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 N20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 S25 END HET C4H 54 HETSYN C4H N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO)BUTHY HETSYN 2 C4H L]-3-MERCAPTOPROPIONAMIDE HETNAM C4H N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUT HETNAM 2 C4H YL]-3-SULFANYLPROPANAMIDE FORMUL C4H C19 H27 N3 O3 S2 RESIDUE C4L 28 CONECT O1 1 C4 CONECT C4 3 O1 O2 C3 CONECT O2 2 C4 H1 CONECT C3 4 C4 C2 N1 H2 CONECT C2 4 C3 C1 H3 H4 CONECT C1 4 C2 O3 H5 H6 CONECT O3 2 C1 H7 CONECT N1 3 C3 C5 H8 CONECT C5 3 N1 O4 C6 CONECT O4 1 C5 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 H13 H14 H15 CONECT H1 1 O2 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 O3 CONECT H8 1 N1 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C8 END HET C4L 28 HETNAM C4L N-butanoyl-L-homoserine FORMUL C4L C8 H15 N1 O4 RESIDUE C4M 55 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 3 C5 C8 S12 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C10 3 C3 C8 C11 CONECT C11 4 C10 H111 H112 H113 CONECT S12 4 C7 O13 O14 N15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT N15 3 S12 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 N20 C21 H19 CONECT N20 3 C19 H201 H202 CONECT C21 4 C19 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET C4M 55 HETSYN C4M INHIBITOR OF THROMBIN HETNAM C4M N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2 HETNAM 2 C4M ,3,6-TRIMETHYLBENZENESULFONAMIDE FORMUL C4M C20 H28 N2 O4 S1 RESIDUE C4P 61 CONECT N43 3 C40 C44 H43 CONECT C40 3 N43 O41 N1 CONECT O41 1 C40 CONECT N1 3 C40 C2 C6 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51A H52A CONECT C6 4 N1 C5 H61 H62 CONECT C44 4 N43 C45 C47 H44 CONECT C45 3 C44 O46 N54 CONECT O46 1 C45 CONECT N54 3 C45 C55 H54 CONECT C55 4 N54 C56 C58 H55 CONECT C56 3 C55 O57 H56 CONECT O57 1 C56 CONECT C58 4 C55 S1 H581 H582 CONECT S1 2 C58 C1 CONECT C1 4 S1 C62 H11 H12 CONECT C62 3 C1 C67 C63 CONECT C67 3 C62 C66 H67 CONECT C66 3 C67 C65 H66 CONECT C65 3 C66 C64 H65 CONECT C64 3 C65 C63 H64 CONECT C63 3 C62 C64 H63 CONECT C47 4 C44 C48 H471 H472 CONECT C48 3 C47 C49 C50 CONECT C49 3 C48 C51 H49 CONECT C51 3 C49 C53 H51 CONECT C53 3 C51 C52 H53 CONECT C52 3 C53 C50 H52 CONECT C50 3 C48 C52 H50 CONECT H43 1 N43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51A 1 C5 CONECT H52A 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H44 1 C44 CONECT H54 1 N54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H67 1 C67 CONECT H66 1 C66 CONECT H65 1 C65 CONECT H64 1 C64 CONECT H63 1 C63 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H50 1 C50 END HET C4P 61 HETSYN C4P MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FOR HETSYN 2 C4P MYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE HETNAM C4P N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN- HETNAM 2 C4P 4-YLCARBONYL)-L-PHENYLALANINAMIDE FORMUL C4P C24 H29 N3 O4 S1 RESIDUE C4Q 50 CONECT C2 3 C3 N5 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CM C10 CONECT C5 3 C6 C10 H5 CONECT N5 2 C2 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N5 C8 C10 CONECT CM 4 C4 N1' HM HMA CONECT C1' 4 N1' C2' H1' H1'A CONECT N1' 3 CM C1' C8' CONECT C10 3 C4 C5 C9 CONECT C2' 4 C1' N2' H2' H2'A CONECT N2' 3 C2' C3' HN2' CONECT C3' 4 N2' C4' H3' H3'A CONECT N3' 3 C4' C5' HN3' CONECT C4' 4 C3' N3' H4' H4'A CONECT N4' 3 C6' C7' HN4' CONECT C5' 4 N3' C6' H5' H5'A CONECT C6' 4 N4' C5' H6' H6'A CONECT C7' 4 N4' C8' H7' H7'A CONECT C8' 4 N1' C7' H8' H8'A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H3'A 1 C3' CONECT H4'A 1 C4' CONECT HM 1 CM CONECT HMA 1 CM CONECT HN2' 1 N2' CONECT HN3' 1 N3' CONECT HN4' 1 N4' END HET C4Q 50 HETNAM C4Q 4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline FORMUL C4Q C18 H27 N5 RESIDUE C4R 29 CONECT OXT 2 C HXT CONECT O 1 C CONECT C 3 OXT O CA CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA SG HB HBA CONECT SG 4 CB C15 RH HSG CONECT C15 4 SG C13 C10 H15 CONECT C13 4 C15 C12 C16 H13 CONECT C12 3 C13 C11 RH CONECT C11 3 C12 C10 RH CONECT C16 4 C13 C17 H16 H16A CONECT C17 4 C16 C10 H17 H17A CONECT C10 4 C15 C11 C17 H10 CONECT RH 3 SG C12 C11 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H10 1 C10 CONECT HSG 1 SG END HET C4R 29 HETSYN C4R (bicyclo [2.2.1] hepta-2-ene)-cystein rhodium HETNAM C4R (R)-2-amino-3-(bicyclo[2.2.1]hepta-2,5-dien-7-ylthio)pr HETNAM 2 C4R opanoic acid rhodium FORMUL C4R C10 H14 N1 O2 Rh1 S1 1+ RESIDUE C4S 34 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H1N4 H2N4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' C3' H12' H22' CONECT C5' 4 O5' C4' H15' H25' CONECT C4' 4 C5' S4' C3' H4' CONECT S4' 2 C4' C1' CONECT C1' 4 N1 C2' S4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H1N4 1 N4 CONECT H2N4 1 N4 CONECT H5 1 C5 CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H3' 1 C3' CONECT HO3P 1 O3P CONECT HO1P 1 O1P CONECT HO3' 1 O3' END HET C4S 34 HETNAM C4S 2'-deoxy-4'-thiocytidine 5'-(dihydrogen phosphate) FORMUL C4S C9 H14 N3 O6 P1 S1 RESIDUE C4X 31 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 C1' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O' H3' CONECT C4' 4 C3' O' H4'1 H4'2 CONECT O' 2 C3' C4' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET C4X 31 HETNAM C4X 3,4-EPOXYBUTYL-BETA-D-XYLOSIDE FORMUL C4X C9 H16 O6 RESIDUE C50 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N8 CONECT N5 3 C4 C6 O9 CONECT C6 4 N1 N5 C22 C23 CONECT N7 3 C2 HN7 HN7A CONECT N8 3 C4 HN8 HN8A CONECT O9 2 N5 C10 CONECT C10 4 O9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 O13 H12 H12A CONECT O13 2 C12 C14 CONECT C14 3 O13 C15 C19 CONECT C15 3 C14 C16 CL20 CONECT C16 3 C15 C17 CL21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT CL20 1 C15 CONECT CL21 1 C16 CONECT C22 4 C6 H22 H22A H22B CONECT C23 4 C6 H23 H23A H23B CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET C50 42 HETNAM C50 1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dih HETNAM 2 C50 ydro-1,3,5-triazine-2,4-diamine FORMUL C50 C14 H19 Cl2 N5 O2 RESIDUE C52 44 CONECT C8 3 C3 C7 H8 CONECT C3 3 C8 C4 C2 CONECT C4 3 C3 N2 H4 CONECT N2 2 C4 C1 CONECT C1 3 N2 N3 N1 CONECT N3 3 C1 HN3 HN3A CONECT N1 2 C1 C2 CONECT C2 3 C3 N1 C5 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 3 C7 C10 C13 CONECT C10 3 C9 O1 N4 CONECT O1 1 C10 CONECT C13 3 C9 C14 C12 CONECT C14 4 C13 H14 H14A H14B CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 N4 H11 CONECT N4 3 C10 C11 C15 CONECT C15 3 N4 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 C21 CONECT C21 4 C17 F2 F3 F1 CONECT F2 1 C21 CONECT F3 1 C21 CONECT F1 1 C21 CONECT H8 1 C8 CONECT H4 1 C4 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 END HET C52 44 HETNAM C52 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluorometh HETNAM 2 C52 yl)phenyl]pyridin-2(1H)-one FORMUL C52 C21 H15 F3 N4 O1 RESIDUE C53 21 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N1 H5 CONECT N1 2 C5 C1 CONECT C1 3 C2 N1 C6 CONECT C6 3 C1 C7 H6C1 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C8 3 C7 O1 N2 CONECT O1 1 C8 CONECT N2 3 C8 C9 H2N CONECT C9 3 S1 N2 N3 CONECT N3 2 C9 H3N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H3N1 1 N3 CONECT H2N 1 N2 END HET C53 21 HETNAM C53 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOL HETNAM 2 C53 IDIN-4-ONE FORMUL C53 C9 H7 N3 O1 S1 RESIDUE C54 16 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C CB CN HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG CN HD2 CONECT CN 3 CA CD HN CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HN 1 CN END HET C54 16 HETNAM C54 (1R)-cyclopent-2-ene-1-carboxylic acid FORMUL C54 C6 H8 O2 RESIDUE C56 51 CONECT O16 1 C15 CONECT C15 3 O16 C2 N17 CONECT C2 3 C15 C3 C1 CONECT C3 3 C2 O13 C4 CONECT O13 2 C3 C14 CONECT C14 4 O13 H141 H142 H143 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N10 C6 CONECT N10 3 C5 C12 C11 CONECT C12 4 N10 H121 H122 H123 CONECT C11 4 N10 H111 H112 H113 CONECT C6 3 C5 N7 C1 CONECT N7 3 C6 O9 O8 CONECT O9 1 N7 CONECT O8 1 N7 CONECT C1 3 C2 C6 H1 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C05 H181 H182 CONECT C05 4 C18 C06 N09 H05 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C05 C08 C10 CONECT C10 4 N09 C13 H101 H102 CONECT C13 4 C10 H131 H132 H133 CONECT H17 1 N17 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H05 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET C56 51 HETNAM C56 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHY HETNAM 2 C56 L}-2-METHOXY-5-NITROBENZAMIDE FORMUL C56 C17 H26 N4 O4 RESIDUE C57 51 CONECT O16 1 C15 CONECT C15 3 O16 C2 N17 CONECT C2 3 C15 C3 C1 CONECT C3 3 C2 O13 C4 CONECT O13 2 C3 C14 CONECT C14 4 O13 H141 H142 H143 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N10 C6 CONECT N10 3 C5 C12 C11 CONECT C12 4 N10 H121 H122 H123 CONECT C11 4 N10 H111 H112 H113 CONECT C6 3 C5 N7 C1 CONECT N7 3 C6 O9 O8 CONECT O9 1 N7 CONECT O8 1 N7 CONECT C1 3 C2 C6 H1 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C05 H181 H182 CONECT C07 4 C06 C08 H071 H072 CONECT C06 4 C07 C05 H061 H062 CONECT C05 4 C18 C06 N09 H05 CONECT N09 3 C05 C10 C08 CONECT C10 4 N09 C13 H101 H102 CONECT C08 4 C07 N09 H081 H082 CONECT C13 4 C10 H131 H132 H133 CONECT H1 1 C1 CONECT H17 1 N17 CONECT H4 1 C4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H05 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET C57 51 HETNAM C57 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHY HETNAM 2 C57 L}-2-METHOXY-5-NITROBENZAMIDE FORMUL C57 C17 H26 N4 O4 RESIDUE C58 55 CONECT C 4 N C1 C17 H CONECT N 3 C HN HNA CONECT S 2 C4 C7 CONECT C1 4 C N1 H1 H1A CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 N2 C5 CONECT N2 2 C2 C3 CONECT C3 3 N2 N3 C12 CONECT N3 2 C3 C4 CONECT C4 3 S N3 C5 CONECT N4 2 C14 C15 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 S C6 C8 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C6 C10 H11 H11A CONECT C12 3 C3 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 N4 C13 H14 CONECT C15 3 N4 C16 H15 CONECT C16 3 C12 C15 H16 CONECT C17 4 C C18 H17 H17A CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H 1 C CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET C58 55 HETNAM C58 (2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro HETNAM 2 C58 [1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine FORMUL C58 C24 H25 N5 S1 RESIDUE C5A 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB1 CB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT CB1 4 CA CD HB11 HB12 CONECT CB2 4 CA CG2 HB21 HB22 CONECT CG2 4 CB2 CD HG21 HG22 CONECT CD 4 CB1 CG2 CE HD CONECT CE 3 CD OZ1 OZ2 CONECT OZ1 1 CE CONECT OZ2 2 CE HOZ2 CONECT HN1 1 N CONECT HN2 1 N CONECT HOXT 1 OXT CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD 1 CD CONECT HOZ2 1 OZ2 END HET C5A 23 HETSYN C5A 1S,3S-ACPD HETNAM C5A (1S,3S)-1-aminocyclopentane-1,3-dicarboxylic acid FORMUL C5A C7 H11 N1 O4 RESIDUE C5B 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB1 CB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT CB1 4 CA CD HB11 HB12 CONECT CB2 4 CA CG2 HB21 HB22 CONECT CG2 4 CB2 CD HG21 HG22 CONECT CD 4 CB1 CG2 CE HD CONECT CE 3 CD OZ1 OZ2 CONECT OZ1 1 CE CONECT OZ2 2 CE HOZ2 CONECT HN1 1 N CONECT HN2 1 N CONECT HOXT 1 OXT CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD 1 CD CONECT HOZ2 1 OZ2 END HET C5B 23 HETSYN C5B 1S,3R-ACPD HETNAM C5B (1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID FORMUL C5B C7 H11 N1 O4 RESIDUE C5C 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 C5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C1 C4 H51 H52 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HXT 1 OXT END HET C5C 28 HETNAM C5C S-CYCLOPENTYL THIOCYSTEINE FORMUL C5C C8 H15 N1 O2 S2 RESIDUE C5D 65 CONECT C20 4 C22 C17 H20 H20A CONECT C22 4 C20 C23 H22 H22A CONECT C23 2 C22 C24 CONECT C24 2 C23 C25 CONECT C25 4 C24 C27 C26 O3 CONECT C27 4 C25 F11 F19 F21 CONECT C26 4 C25 F28 F29 F30 CONECT O3 2 C25 HO3 CONECT F11 1 C27 CONECT F19 1 C27 CONECT F21 1 C27 CONECT F28 1 C26 CONECT F29 1 C26 CONECT F30 1 C26 CONECT O2 2 C3 HO2 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 H8 CONECT C10 4 C1 C5 H10 H10A CONECT C12 4 C13 H12 H12A H12B CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C20 C13 C16 C9 CONECT C18 4 C13 H18 H18A H18B CONECT O1 2 C1 HO1 CONECT C9 4 C17 H9 H9A H9B CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 END HET C5D 65 HETNAM C5D (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-tri HETNAM 2 C5D fluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclo HETNAM 3 C5D pentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol FORMUL C5D C24 H32 F6 O3 RESIDUE C5E 28 CONECT O 1 C CONECT C 3 O N C1 CONECT N 3 C C5 C4 CONECT C5 4 N C6 H51C H52C CONECT C6 4 C5 C10 C7 H6 CONECT C10 4 C6 N1 H101 H102 CONECT N1 3 C10 C9 HA CONECT C9 4 N1 C8 H91C H92C CONECT C8 4 C9 C7 C4 H8 CONECT C7 4 C6 C8 H71C H72C CONECT C4 3 N C8 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C C2 H1 CONECT H1 1 C1 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT HA 1 N1 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 END HET C5E 28 HETSYN C5E CYTISINE HETNAM C5E (1R,5S)-1,2,3,4,5,6-HEXAHYDRO-8H-1,5-METHANOPYRIDO[1,2- HETNAM 2 C5E A][1,5]DIAZOCIN-8-ONE FORMUL C5E C11 H14 N2 O1 RESIDUE C5G 61 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO'2 CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D H3T CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1' CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O1' 2 PB C1' CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HOD CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO'4 CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO'6 CONECT O5' 2 C1' C5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO'2 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H3T 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HOD 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT HO'4 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO'6 1 O6' END HET C5G 61 HETNAM C5G [CYTIDINE-5'-PHOSPHATE]-BETA-GLUCOSYL-PHOSPHORIC ACID E HETNAM 2 C5G STER FORMUL C5G C15 H25 N3 O16 P2 RESIDUE C5I 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C5 HN3 CONECT C5 3 N3 C6 N10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 N13 CONECT C8 3 C7 C9 N11 CONECT C9 3 C8 N10 H9 CONECT N10 2 C5 C9 CONECT N11 2 C8 N12 CONECT N12 2 N11 N13 CONECT N13 3 C7 N12 C14 CONECT C14 4 N13 C16 C20 H14 CONECT C16 4 C14 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C20 C21 CONECT C20 4 C14 N19 H20 H20A CONECT C21 3 N19 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 H23 H23A CONECT C24 2 C23 N25 CONECT N25 1 C24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 END HET C5I 38 HETNAM C5I 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]py HETNAM 2 C5I ridin-1(6H)-yl)piperidin-1-yl]propanenitrile FORMUL C5I C15 H15 N7 O1 RESIDUE C5L 48 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 H71 H72 H73 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CA' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 P C5' CONECT CA' 4 O2' CB' HCA1 HCA2 CONECT CB' 4 CA' OC' HCB1 HCB2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HCD1 HCD2 HCD3 CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT H6 1 C6 CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5'' 1 C5' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HCA1 1 CA' CONECT HCA2 1 CA' CONECT HCB1 1 CB' CONECT HCB2 1 CB' CONECT HCD1 1 CD' CONECT HCD2 1 CD' CONECT HCD3 1 CD' CONECT HO3' 1 O3' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 END HET C5L 48 HETNAM C5L 2'-O-(2-methoxyethyl)-5-methylcytidine 5'-(dihydrogen p HETNAM 2 C5L hosphate) FORMUL C5L C13 H22 N3 O9 P1 RESIDUE C5M 68 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 3 C5 C8 S12 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C10 3 C3 C8 C11 CONECT C11 4 C10 H111 H112 H113 CONECT S12 4 C7 O13 O14 N15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT N15 3 S12 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 C20 N27 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N27 3 C19 C28 H27 CONECT C28 4 N27 C29 H281 H282 CONECT C29 3 C28 C30 C35 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 CL34 C35 CONECT CL34 1 C33 CONECT C35 3 C29 C33 H35 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 END HET C5M 68 HETNAM C5M N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYL HETNAM 2 C5M BUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE FORMUL C5M C27 H33 Cl1 N2 O4 S1 RESIDUE C5P 35 CONECT O3P 2 P HOP3 CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2'1 CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT HOP3 1 O3P CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET C5P 35 HETNAM C5P CYTIDINE-5'-MONOPHOSPHATE FORMUL C5P C9 H14 N3 O8 P1 RESIDUE C5Q 35 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C6 C8 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C4 C11 H6 CONECT C7 3 C3 C10 C14 CONECT C8 3 C4 C9 C15 CONECT C9 3 C8 C12 C16 CONECT C10 3 C5 C7 N18 CONECT C11 3 C6 C12 O21 CONECT C12 3 C9 C11 O22 CONECT C13 3 C14 N18 H13 CONECT C14 3 C7 C13 C15 CONECT C15 4 C8 C14 H15 H15A CONECT C16 3 C9 O19 O20 CONECT C17 4 O21 O22 H17 H17A CONECT N18 3 C10 C13 HN18 CONECT O19 2 C16 HO19 CONECT O20 1 C16 CONECT O21 2 C11 C17 CONECT O22 2 C12 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO19 1 O19 CONECT HN18 1 N18 END HET C5Q 35 HETNAM C5Q 5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic a HETNAM 2 C5Q cid FORMUL C5Q C17 H13 N1 O4 RESIDUE C5X 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 C1' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' O' H4' CONECT C5' 4 C4' O' H5'1 H5'2 CONECT O' 2 C4' C5' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' END HET C5X 34 HETNAM C5X 4,5-EPOXYPENTYL-BETA-D-XYLOSIDE FORMUL C5X C10 H18 O6 RESIDUE C60 114 CONECT CS1 4 CS2 CS3 CS4 SS CONECT CS2 4 CS1 HS21 HS22 HS23 CONECT CS3 4 CS1 HS31 HS32 HS33 CONECT CS4 4 CS1 HS41 HS42 HS43 CONECT SS 4 CS1 OS1 OS2 CNF CONECT OS1 1 SS CONECT OS2 1 SS CONECT CNF 4 SS CAF HNF1 HNF2 CONECT CAF 4 CNF CBF CF HAF CONECT CBF 4 CAF C1F HBF1 HBF2 CONECT C1F 3 CBF C2F C6F CONECT C2F 3 C1F C3F H2F CONECT C3F 3 C2F C4F H3F CONECT C4F 3 C3F C5F H4F CONECT C5F 3 C4F C6F H5F CONECT C6F 3 C1F C5F H6F CONECT CF 3 CAF OF NH CONECT OF 1 CF CONECT NH 3 CF CAH HNH CONECT CAH 4 NH CBH CH HAH CONECT CBH 4 CAH C1H HBH1 HBH2 CONECT C1H 3 CBH N1H C2H CONECT N1H 3 C1H C3H HNH1 CONECT C2H 3 C1H N2H H2H CONECT N2H 2 C2H C3H CONECT C3H 3 N1H N2H H3H CONECT CH 3 CAH OH NC CONECT OH 1 CH CONECT NC 3 CH CAC HNC CONECT CAC 4 NC CBC CC HAC CONECT CBC 4 CAC C1C HBC1 HBC2 CONECT C1C 4 CBC C2C C6C H1C CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C1C C5C H6C1 H6C2 CONECT CC 4 CAC OC CNV H62 CONECT OC 2 CC H63 CONECT CNV 4 CC CAV HNV1 HNV2 CONECT CAV 4 CNV CBV CV HAV CONECT CBV 4 CAV C1V C2V HBV CONECT C1V 4 CBV H1V1 H1V2 H1V3 CONECT C2V 4 CBV H2V1 H2V2 H2V3 CONECT CV 3 CAV OV NT CONECT OV 1 CV CONECT NT 3 CV C1T HNT CONECT C1T 4 NT C2T H1T1 H1T2 CONECT C2T 4 C1T C3T H2T1 H2T2 CONECT C3T 4 C2T C4T H3T1 H3T2 CONECT C4T 4 C3T H4T1 H4T2 H4T3 CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS23 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS33 1 CS3 CONECT HS41 1 CS4 CONECT HS42 1 CS4 CONECT HS43 1 CS4 CONECT HNF1 1 CNF CONECT HNF2 1 CNF CONECT HAF 1 CAF CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT H2F 1 C2F CONECT H3F 1 C3F CONECT H4F 1 C4F CONECT H5F 1 C5F CONECT H6F 1 C6F CONECT HNH 1 NH CONECT HAH 1 CAH CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HNH1 1 N1H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT HNC 1 NC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT H1C 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HNV1 1 CNV CONECT HNV2 1 CNV CONECT HAV 1 CAV CONECT HBV 1 CBV CONECT H1V1 1 C1V CONECT H1V2 1 C1V CONECT H1V3 1 C1V CONECT H2V1 1 C2V CONECT H2V2 1 C2V CONECT H2V3 1 C2V CONECT HNT 1 NT CONECT H1T1 1 C1T CONECT H1T2 1 C1T CONECT H2T1 1 C2T CONECT H2T2 1 C2T CONECT H3T1 1 C3T CONECT H3T2 1 C3T CONECT H4T1 1 C4T CONECT H4T2 1 C4T CONECT H4T3 1 C4T CONECT H62 1 CC CONECT H63 1 OC END HET C60 114 HETNAM C60 [[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-PROPYL HETNAM 2 C60 ]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]-[2-HYDROX HETNAM 3 C60 Y-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE FORMUL C60 C39 H63 N5 O6 S1 RESIDUE C61 82 CONECT C2 4 O3 H2C1 H2C2 H2C3 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 O7 H6C1 H6C2 CONECT O7 2 C6 C11 CONECT O8 2 C9 C12 CONECT C9 4 O8 H9C1 H9C2 H9C3 CONECT C10 3 C11 C15 H10 CONECT C11 3 O7 C10 C12 CONECT C12 3 O8 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C21 H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 4 C17 C22 H211 H212 CONECT C22 4 C21 N23 C24 H22 CONECT N23 3 C22 H231 H232 CONECT C24 4 C22 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 3 C27 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET C61 82 HETNAM C61 (2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3- HETNAM 2 C61 (3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE FORMUL C61 C27 H48 N2 O5 RESIDUE C62 33 CONECT O4 1 S2 CONECT S2 4 O4 O3 N6 C16 CONECT O3 1 S2 CONECT N6 3 S2 H6N1 H6N2 CONECT C16 3 S2 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 H6C1 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N2 O5 CONECT N2 3 C9 C8 HA CONECT C8 3 C7 N2 O1 CONECT O1 1 C8 CONECT O5 1 C9 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6C1 1 C6 CONECT HA 1 N2 END HET C62 33 HETNAM C62 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]F HETNAM 2 C62 URAN-2-YL}BENZENESULFONAMIDE FORMUL C62 C14 H10 N2 O5 S2 RESIDUE C63 69 CONECT P5 4 O11 C6 O4 O12 CONECT O11 1 P5 CONECT C6 4 P5 C7 H2 H3 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 H6 H7 CONECT C9 4 C8 C10 H8 H9 CONECT C10 4 C9 H10 H11 H12 CONECT O4 2 P5 C3 CONECT C3 4 O4 C2 H13 H14 CONECT C2 4 C3 O13 C1 H15 CONECT O13 2 C2 C14 CONECT C14 4 O13 C15 H16 H17 CONECT C15 4 C14 C16 H18 H19 CONECT C16 4 C15 C17 H20 H21 CONECT C17 4 C16 H22 H23 C18 CONECT C1 4 C2 O20 H25 H26 CONECT O20 2 C1 C21 CONECT C21 4 O20 C22 H27 H28 CONECT C22 4 C21 C23 H29 H30 CONECT C23 4 C22 C24 H31 H32 CONECT C24 4 C23 C25 H33 H34 CONECT C25 4 C24 C26 H35 H36 CONECT C26 4 C25 H37 H38 H39 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C3 CONECT H14 1 C3 CONECT H15 1 C2 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H25 1 C1 CONECT H26 1 C1 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C22 CONECT H30 1 C22 CONECT H31 1 C23 CONECT H32 1 C23 CONECT H33 1 C24 CONECT H34 1 C24 CONECT H35 1 C25 CONECT H36 1 C25 CONECT H37 1 C26 CONECT H38 1 C26 CONECT H39 1 C26 CONECT O12 2 P5 H1 CONECT H1 1 O12 CONECT C18 4 C17 C19 H24 H40 CONECT C19 4 C18 H41 H42 H43 CONECT H24 1 C18 CONECT H40 1 C18 CONECT H41 1 C19 CONECT H42 1 C19 CONECT H43 1 C19 END HET C63 69 HETNAM C63 (2R)-2,3-bis(hexyloxy)propyl hydrogen (S)-pentylphospho HETNAM 2 C63 nate FORMUL C63 C20 H43 O5 P1 RESIDUE C64 38 CONECT O 1 C13 CONECT S 2 C7 C8 CONECT BR 1 C18 CONECT C1 3 C3 C10 H1 CONECT N1 3 C6 C10 C17 CONECT C2 3 C4 C5 H2 CONECT N2 2 C8 C15 CONECT C3 3 C1 C14 H3 CONECT N3 2 C6 C11 CONECT C4 3 C2 N4 C12 CONECT N4 3 C4 C13 HN4 CONECT C5 3 C2 C18 H5 CONECT C6 3 N1 N3 C8 CONECT C7 3 S C15 H7 CONECT C8 3 S N2 C6 CONECT C9 3 C11 C14 H9 CONECT C10 3 C1 N1 C11 CONECT C11 3 N3 C9 C10 CONECT C12 3 C4 C16 H12 CONECT C13 3 O N4 C17 CONECT C14 3 C3 C9 H14 CONECT C15 3 N2 C7 H15 CONECT C16 3 C12 C18 H16 CONECT C17 4 N1 C13 H17 H17A CONECT C18 3 BR C5 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET C64 38 HETNAM C64 N-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)-1H-benzimidaz HETNAM 2 C64 ol-1-yl]acetamide FORMUL C64 C18 H13 Br1 N4 O1 S1 RESIDUE C66 48 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' CB H5'1 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' H1'1 H1'2 CONECT N1 3 C8' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT CB 4 C5' CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ END HET C66 48 HETNAM C66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-CYTOSINE FORMUL C66 C14 H24 N6 O4 RESIDUE C69 39 CONECT CAB 4 OAA H1 H2 H3 CONECT OAA 2 CAB CAD CONECT CAD 3 OAA CAC CAE CONECT CAC 3 CAD CAN H4 CONECT CAN 3 CAC OAM CAO CONECT OAM 2 CAN CAL CONECT CAL 4 OAM H5 H6 H7 CONECT CAO 3 CAN CAP H8 CONECT CAP 3 CAO CAE H9 CONECT CAE 3 CAD CAP NAF CONECT NAF 3 CAE CAQ CAG CONECT CAQ 3 NAF OAW CAR CONECT OAW 1 CAQ CONECT CAR 4 CAQ SAS H10 H11 CONECT SAS 2 CAR CAG CONECT CAG 4 NAF SAS CAH H12 CONECT CAH 3 CAG CAI CAT CONECT CAI 3 CAH CAJ H13 CONECT CAJ 3 CAI BRA CAV CONECT BRA 1 CAJ CONECT CAV 3 CAJ CAU H14 CONECT CAU 3 CAV CAT H15 CONECT CAT 3 CAH CAU H16 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAO CONECT H9 1 CAP CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAG CONECT H13 1 CAI CONECT H14 1 CAV CONECT H15 1 CAU CONECT H16 1 CAT END HET C69 39 HETNAM C69 (2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thia HETNAM 2 C69 zolidin-4-one FORMUL C69 C17 H16 Br1 N1 O3 S1 RESIDUE C6A 74 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 F7 CONECT F7 1 C6 CONECT F8 1 C4 CONECT C9 4 C2 C10 H9 H9A CONECT C10 4 C9 C11 N33 H10 CONECT C11 4 C10 C12 O32 H11 CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 C14 HN13 CONECT C14 4 N13 C15 C19 H14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 O17 C23 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 C29 H18 CONECT C19 4 C14 C18 H19 H19A CONECT C20 3 C15 C21 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C16 C22 H23 CONECT C24 4 C21 C25 H24 H24A CONECT C25 4 C24 C26 C27 C28 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 C25 H28 H28A H28B CONECT C29 4 C18 C30 C31 H29 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C29 C30 H31 H31A CONECT O32 2 C11 HO32 CONECT N33 3 C10 C34 HN33 CONECT C34 3 N33 C35 O36 CONECT C35 4 C34 H35 H35A H35B CONECT O36 1 C34 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO32 1 O32 CONECT HN33 1 N33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET C6A 74 HETNAM C6A N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpro HETNAM 2 C6A pyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluoro HETNAM 3 C6A phenyl)-3-hydroxybutan-2-yl]acetamide FORMUL C6A C29 H38 F2 N2 O3 RESIDUE C6B 35 CONECT O1P 2 P HO1P CONECT P 4 O1P O2P O3P O3' CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT O3' 2 P C3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN4 HN4A CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT HN4A 1 N4 END HET C6B 35 HETNAM C6B [(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydro HETNAM 2 C6B xy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate FORMUL C6B C9 H14 N3 O8 P1 RESIDUE C6C 31 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 C6 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HXT 1 OXT END HET C6C 31 HETNAM C6C S-CYCLOHEXYL THIOCYSTEINE FORMUL C6C C9 H17 N1 O2 S2 RESIDUE C6G 43 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 CH3 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C 3 O O7 CH3 CONECT O 1 C CONECT O7 2 C HO7 CONECT CH3 4 O6 C H31 H32 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO7 1 O7 CONECT H31 1 CH3 CONECT H32 1 CH3 CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET C6G 43 HETNAM C6G 6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-eryt HETNAM 2 C6G hro-pentofuranosyl)-9H-purin-2-amine FORMUL C6G C12 H16 N5 O9 P1 RESIDUE C6L 34 CONECT O4 1 C5 CONECT C5 3 O4 C6 N1 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT N1 3 C5 C3 HN1 CONECT C3 4 N1 C4 C2 H3 CONECT C4 3 C3 O2 O1 CONECT O2 1 C4 CONECT O1 2 C4 HO1 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 O3 H1 H1A CONECT O3 2 C1 HO3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO3 1 O3 END HET C6L 34 HETNAM C6L N-hexanoyl-L-homoserine FORMUL C6L C10 H19 N1 O4 RESIDUE C6N 153 CONECT O01 2 C02 H1 CONECT C02 4 O01 C03 H2 H3 CONECT C03 4 C02 O04 C05 H4 CONECT O04 2 C03 C22 CONECT C05 4 C03 O06 C18 H5 CONECT O06 2 C05 C07 CONECT C07 4 O06 C08 O17 H6 CONECT C08 4 C07 O09 C10 H7 CONECT O09 2 C08 H8 CONECT C10 4 C08 O11 C12 H9 CONECT O11 2 C10 H10 CONECT C12 4 C10 O13 C14 H11 CONECT O13 2 C12 H12 CONECT C14 4 C12 C15 O17 H13 CONECT C15 4 C14 O16 H14 H15 CONECT O16 2 C15 H16 CONECT O17 2 C07 C14 CONECT C18 4 C05 O19 C20 H17 CONECT O19 2 C18 H18 CONECT C20 4 C18 O21 C22 H19 CONECT O21 2 C20 H20 CONECT C22 4 O04 C20 O23 H21 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H22 H23 CONECT C25 4 C24 C26 C36 C60 CONECT C26 4 C25 C27 H24 H25 CONECT C27 4 C26 C28 H26 H27 CONECT C28 4 C27 C29 H28 H29 CONECT C29 4 C28 C30 H30 H31 CONECT C30 4 C29 C31 C35 H32 CONECT C31 4 C30 C32 H33 H34 CONECT C32 4 C31 C33 H35 H36 CONECT C33 4 C32 C34 H37 H38 CONECT C34 4 C33 C35 H39 H40 CONECT C35 4 C30 C34 H41 H42 CONECT C36 4 C25 O37 H43 H44 CONECT O37 2 C36 C38 CONECT C38 4 O37 C39 O59 H45 CONECT C39 4 C38 O40 C41 H46 CONECT O40 2 C39 H47 CONECT C41 4 C39 O42 C43 H48 CONECT O42 2 C41 H49 CONECT C43 4 C41 O44 C56 H50 CONECT O44 2 C43 C45 CONECT C45 4 O44 C46 O55 H51 CONECT C46 4 C45 O47 C48 H52 CONECT O47 2 C46 H53 CONECT C48 4 C46 O49 C50 H54 CONECT O49 2 C48 H55 CONECT C50 4 C48 O51 C52 H56 CONECT O51 2 C50 H57 CONECT C52 4 C50 C53 O55 H58 CONECT C53 4 C52 O54 H59 H60 CONECT O54 2 C53 H61 CONECT O55 2 C45 C52 CONECT C56 4 C43 C57 O59 H62 CONECT C57 4 C56 O58 H63 H64 CONECT O58 2 C57 H65 CONECT O59 2 C38 C56 CONECT C60 4 C25 C61 H66 H67 CONECT C61 4 C60 C62 H68 H69 CONECT C62 4 C61 C63 H70 H71 CONECT C63 4 C62 C64 H72 H73 CONECT C64 4 C63 C65 C69 H74 CONECT C65 4 C64 C66 H75 H76 CONECT C66 4 C65 C67 H77 H78 CONECT C67 4 C66 C68 H79 H80 CONECT C68 4 C67 C69 H81 H82 CONECT C69 4 C64 C68 H83 H84 CONECT H1 1 O01 CONECT H2 1 C02 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 C05 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 O09 CONECT H9 1 C10 CONECT H10 1 O11 CONECT H11 1 C12 CONECT H12 1 O13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 O16 CONECT H17 1 C18 CONECT H18 1 O19 CONECT H19 1 C20 CONECT H20 1 O21 CONECT H21 1 C22 CONECT H22 1 C24 CONECT H23 1 C24 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 C29 CONECT H32 1 C30 CONECT H33 1 C31 CONECT H34 1 C31 CONECT H35 1 C32 CONECT H36 1 C32 CONECT H37 1 C33 CONECT H38 1 C33 CONECT H39 1 C34 CONECT H40 1 C34 CONECT H41 1 C35 CONECT H42 1 C35 CONECT H43 1 C36 CONECT H44 1 C36 CONECT H45 1 C38 CONECT H46 1 C39 CONECT H47 1 O40 CONECT H48 1 C41 CONECT H49 1 O42 CONECT H50 1 C43 CONECT H51 1 C45 CONECT H52 1 C46 CONECT H53 1 O47 CONECT H54 1 C48 CONECT H55 1 O49 CONECT H56 1 C50 CONECT H57 1 O51 CONECT H58 1 C52 CONECT H59 1 C53 CONECT H60 1 C53 CONECT H61 1 O54 CONECT H62 1 C56 CONECT H63 1 C57 CONECT H64 1 C57 CONECT H65 1 O58 CONECT H66 1 C60 CONECT H67 1 C60 CONECT H68 1 C61 CONECT H69 1 C61 CONECT H70 1 C62 CONECT H71 1 C62 CONECT H72 1 C63 CONECT H73 1 C63 CONECT H74 1 C64 CONECT H75 1 C65 CONECT H76 1 C65 CONECT H77 1 C66 CONECT H78 1 C66 CONECT H79 1 C67 CONECT H80 1 C67 CONECT H81 1 C68 CONECT H82 1 C68 CONECT H83 1 C69 CONECT H84 1 C69 END HET C6N 153 HETNAM C6N 6-cyclohexyl-2-(4-cyclohexylbutyl)-2-({[4-O-(alpha-D-gl HETNAM 2 C6N ucopyranosyl)-beta-D-glucopyranosyl]oxy}methyl)hexyl 4- HETNAM 3 C6N O-alpha-D-glucopyranosyl-beta-D-glucopyranoside FORMUL C6N C47 H84 O22 RESIDUE C6P 39 CONECT N 3 C4A CA HN CONECT C 3 O CA OXT CONECT O 1 C CONECT P 4 OP3 OP1 OP2 OP4 CONECT OP3 2 P HOP3 CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP4 2 P C5M CONECT C5M 4 OP4 C5 H5M1 H5M2 CONECT C5 3 C5M C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 4 N C4 H4A1 H4A2 CONECT CA 4 N C CB HA CONECT OXT 2 C HOXT CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HSG CONECT HN 1 N CONECT HOP3 1 OP3 CONECT HOP1 1 OP1 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HA 1 CA CONECT HOXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HSG 1 SG END HET C6P 39 HETSYN C6P 4-((1-CARBOXY-2-THIOL-ETHYLAMINO)-METHYL)-3-HYDROXY-2-M HETSYN 2 C6P ETHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM HETNAM C6P N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN- HETNAM 2 C6P 4-YL}METHYL)-L-CYSTEINE FORMUL C6P C11 H17 N2 O7 P1 S1 RESIDUE C6Q 109 CONECT N 3 C25 C17 HN CONECT C5 4 C6 C4 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C2 4 C3 C1 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C5 C3 H4 H4A CONECT O25 1 C25 CONECT C25 3 N O25 C26 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 CI H30 H30A CONECT CI 3 C30 CJ2 CJ1 CONECT CJ2 3 CI CK2 HJ2 CONECT CK2 3 CJ2 CL HK2 CONECT CL 3 CK2 CK1 HL CONECT CK1 3 CL CJ1 HK1 CONECT CJ1 3 CI CK1 HJ1 CONECT C17 4 N C18 C16 H17 CONECT C18 4 C17 O18 H18 H18A CONECT O18 2 C18 C19 CONECT C19 4 O18 C20 O19 H19 CONECT C20 4 C19 O20 C21 H20 CONECT O20 2 C20 HO20 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 HO21 CONECT C22 4 C21 O22 C23 H22 CONECT O22 2 C22 HO22 CONECT C23 4 C22 C24 O19 H23 CONECT C24 4 C23 O24 H24 H24A CONECT O24 2 C24 HO24 CONECT O19 2 C19 C23 CONECT C16 4 C17 O16 C15 H16 CONECT O16 2 C16 HO16 CONECT C15 4 C16 O15 C14 H15 CONECT O15 2 C15 HO15 CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C6 C8 H7 H7A CONECT C1 4 C2 H1 H1A H1B CONECT HN 1 N CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HJ2 1 CJ2 CONECT HK2 1 CK2 CONECT HL 1 CL CONECT HK1 1 CK1 CONECT HJ1 1 CJ1 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO24 1 O24 CONECT H16 1 C16 CONECT HO16 1 O16 CONECT H15 1 C15 CONECT HO15 1 O15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET C6Q 109 HETSYN C6Q (2S,3S,4R)-N-PHENYLHEXANOYL-1-[(ALPHA-D-GALACTOPYRANOSY HETSYN 2 C6Q L)OXY]-2-AMINO-OCTADECANE-3,4-DIOL HETNAM C6Q N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2 HETNAM 2 C6Q ,3-dihydroxyheptadecyl}-6-phenylhexanamide FORMUL C6Q C36 H63 N1 O9 RESIDUE C6W 44 CONECT C2 4 N H21C H22C H23C CONECT C3 4 N H31C H32C H33C CONECT C1 4 N H11C H12C H13C CONECT C4 4 C5 N H41C H42C CONECT C5 4 C4 O1 H51C H52C CONECT C10 3 C9 C11 H10 CONECT CAI 3 C13 C9 HAI CONECT C13 3 CAI C12 H13 CONECT C6 4 C7 O2 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C9 3 C10 CAI C8 CONECT O3 1 P CONECT P 4 O3 O4 O1 O2 CONECT O4 1 P CONECT O1 2 C5 P CONECT N 4 C2 C3 C1 C4 CONECT O2 2 C6 P CONECT C8 4 C7 C9 H81C H82C CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT HAI 1 CAI CONECT H13 1 C13 END HET C6W 44 HETNAM C6W 3-Cyclohexyl-1-Propylphosphocholine FORMUL C6W C14 H24 N1 O4 P1 RESIDUE C70 44 CONECT C01 3 C02 C05 H01 CONECT C02 3 C01 S03 C11 CONECT S03 2 C02 C04 CONECT C04 3 S03 C05 C06 CONECT C05 3 C01 C04 C09 CONECT C06 3 C04 N07 C12 CONECT N07 2 C06 N08 CONECT N08 2 N07 C09 CONECT C09 3 C05 N08 N10 CONECT N10 3 C09 C13 HN10 CONECT C11 3 C02 C19 C23 CONECT C12 3 C06 N25 O26 CONECT C13 4 N10 C14 C18 H13 CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C13 C17 H18 H18A CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT CL24 1 C21 CONECT N25 3 C12 HN25 HN2A CONECT O26 1 C12 CONECT H01 1 C01 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN25 1 N25 CONECT HN2A 1 N25 END HET C70 44 HETNAM C70 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2 HETNAM 2 C70 ,3-d]pyridazine-7-carboxamide FORMUL C70 C18 H18 Cl1 N5 O1 S1 RESIDUE C71 70 CONECT C2 4 C1 C3 H21 H22A CONECT C5 3 C6 N4 N7 CONECT C6 4 C5 H61 H62 H63 CONECT C1 4 C2 C27 C30 C31 CONECT C3 4 C2 N4 C12 H3 CONECT C9 3 S8 C22 C26 CONECT N4 3 C5 C3 HN4 CONECT N7 2 C5 S8 CONECT S8 4 C9 N7 O10 O11 CONECT O10 1 S8 CONECT O11 1 S8 CONECT C12 3 C3 N13 O14 CONECT N13 3 C12 C15 HN13 CONECT O14 1 C12 CONECT C15 4 N13 C17 C21 C16 CONECT C17 4 C15 C18 H171 H172 CONECT C18 4 C17 S19 H181 H182 CONECT S19 4 C18 C20 O32 O33 CONECT C20 4 S19 C21 H201 H202 CONECT C21 4 C15 C20 H211 H212 CONECT C22 3 C9 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C9 C25 H26 CONECT C27 4 C1 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C1 C29 H301 H302 CONECT C31 4 C1 H311 H312 H313 CONECT O32 1 S19 CONECT O33 1 S19 CONECT N34 3 C16 H341 H342 CONECT C16 4 C15 N34 H161 H162 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN13 1 N13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H161 1 C16 CONECT H162 1 C16 END HET C71 70 HETNAM C71 N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4 HETNAM 2 C71 -YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFON HETNAM 3 C71 YL)ETHANIMIDOYL]-L-ALANINAMIDE FORMUL C71 C23 H36 N4 O5 S2 RESIDUE C72 45 CONECT C01 3 C02 C05 H01 CONECT C02 3 C01 S03 C11 CONECT S03 2 C02 C04 CONECT C04 3 S03 C05 C06 CONECT C05 3 C01 C04 C09 CONECT C06 3 C04 C07 C12 CONECT C07 3 C06 N08 H07 CONECT N08 2 C07 C09 CONECT C09 3 C05 N08 N10 CONECT N10 3 C09 C13 HN10 CONECT C11 3 C02 C19 C23 CONECT C12 3 C06 N25 O26 CONECT C13 4 N10 C14 C18 H13 CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C13 C17 H18 H18A CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT CL24 1 C21 CONECT N25 3 C12 HN25 HN2A CONECT O26 1 C12 CONECT H01 1 C01 CONECT H07 1 C07 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN25 1 N25 CONECT HN2A 1 N25 END HET C72 45 HETNAM C72 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3 HETNAM 2 C72 ,2-c]pyridine-7-carboxamide FORMUL C72 C19 H19 Cl1 N4 O1 S1 RESIDUE C73 44 CONECT S01 2 C02 C05 CONECT C02 3 S01 C03 N06 CONECT C03 3 C02 C04 C10 CONECT C04 3 C03 C05 H04 CONECT C05 3 S01 C04 C19 CONECT N06 3 C02 C07 HN06 CONECT C07 3 N06 N08 O09 CONECT N08 3 C07 HN08 HN0A CONECT O09 1 C07 CONECT C10 3 C03 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 C14 C18 H13 CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C13 C17 H18 H18A CONECT C19 3 C05 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 CL25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT CL25 1 C22 CONECT H04 1 C04 CONECT HN06 1 N06 CONECT HN08 1 N08 CONECT HN0A 1 N08 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 END HET C73 44 HETNAM C73 2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin HETNAM 2 C73 -3-yl]thiophene-3-carboxamide FORMUL C73 C17 H19 Cl1 N4 O2 S1 RESIDUE C75 37 CONECT O4 1 S2 CONECT S2 4 O4 O3 N6 C16 CONECT O3 1 S2 CONECT N6 3 S2 C61 H6 CONECT C61 4 N6 H611 H612 H613 CONECT C16 3 S2 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 HA CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N3 N2 CONECT N3 2 C9 H3N CONECT N2 3 C9 C8 H2N CONECT C8 3 C7 N2 O1 CONECT O1 1 C8 CONECT H6 1 N6 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HA 1 C6 CONECT H3N 1 N3 CONECT H2N 1 N2 END HET C75 37 HETNAM C75 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH HETNAM 2 C75 YL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE FORMUL C75 C15 H13 N3 O4 S2 RESIDUE C77 74 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CBI CONECT CAA 4 CBL HAA HAAA HAAB CONECT CAB 4 CBL HAB HABA HABB CONECT OAD 1 CAZ CONECT CAG 3 CBA NBJ HAG CONECT CAH 4 CAI CAJ HAH HAHA CONECT CAI 4 CAH CAK HAI HAIA CONECT CAJ 4 CAH CAL HAJ HAJA CONECT CAK 4 CAI CBA HAK HAKA CONECT CAL 4 CAJ CBF HAL HALA CONECT CAM 4 SAY CBM HAM HAMA CONECT CAN 4 CBE NBJ HAN HANA CONECT NAR 2 NAS CBA CONECT NAS 2 NAR NBJ CONECT NAT 3 CAZ CBM HNAT CONECT NAU 3 CAZ CBN HNAU CONECT OAV 2 CBE CBI CONECT OAW 2 CBG CBL CONECT OAX 2 CBH CBL CONECT SAY 2 CAM CBF CONECT CAZ 3 OAD NAT NAU CONECT CBA 3 CAG CAK NAR CONECT CBE 4 CAN OAV CBG HBE CONECT CBF 4 CAL SAY CBN HBF CONECT CBG 4 OAW CBE CBH HBG CONECT CBH 4 OAX CBG CBI HBH CONECT CBI 4 N9 OAV CBH HBI CONECT NBJ 3 CAG CAN NAS CONECT CBL 4 CAA CAB OAW OAX CONECT CBM 4 CAM NAT CBN HBM CONECT CBN 4 NAU CBF CBM HBN CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAT 1 NAT CONECT HNAU 1 NAU CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBM 1 CBM CONECT HBN 1 CBN END HET C77 74 HETNAM C77 5'-deoxy-2',3'-O-(1-methylethylidene)-5'-(4-{5-[(3aS,4S HETNAM 2 C77 ,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pent HETNAM 3 C77 yl}-1H-1,2,3-triazol-1-yl)adenosine FORMUL C77 C25 H34 N10 O4 S1 RESIDUE C78 88 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 C3 C6 CONECT C3 3 C2 C4 HC31 CONECT C4 3 C3 C5 HC41 CONECT C5 3 C4 C7 HC51 CONECT C7 3 C5 C6 C8 CONECT C6 3 C2 C7 HC61 CONECT C8 4 C7 O9 HC81 HC82 CONECT O9 2 C8 C10 CONECT C10 3 O9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H121 CONECT C13 4 N12 C14 C21 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C20 H171 CONECT C18 3 C15 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C17 C19 O23 CONECT C21 3 C13 O22 N28 CONECT O22 1 C21 CONECT O23 2 C20 P24 CONECT P24 4 O23 O25 O26 O27 CONECT O25 2 P24 H251 CONECT O26 1 P24 CONECT O27 2 P24 H271 CONECT N28 3 C21 C29 H281 CONECT C29 4 N28 C30 C34 C35 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 3 C29 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 H371 CONECT C38 4 N37 C39 C43 H381 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C38 C42 C44 H431 CONECT C44 3 C43 N45 O46 CONECT N45 3 C44 H451 H452 CONECT O46 1 C44 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H121 1 N12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H251 1 O25 CONECT H271 1 O27 CONECT H281 1 N28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 N37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H451 1 N45 CONECT H452 1 N45 END HET C78 88 HETNAM C78 [1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYL HETNAM 2 C78 CARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC A HETNAM 3 C78 CID 3-AMINOBENZYLESTER FORMUL C78 C31 H42 N5 O9 P1 RESIDUE C7C 20 CONECT CL 1 C1 CONECT C1 3 CL C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 S8 CONECT S8 2 C4 C9 CONECT C9 3 S8 C13 S10 CONECT C13 3 C9 C14 N12 CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 1 C14 CONECT S10 2 C9 N11 CONECT N11 2 S10 N12 CONECT N12 2 C13 N11 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 END HET C7C 20 HETNAM C7C 5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carbox HETNAM 2 C7C ylate FORMUL C7C C9 H4 Cl1 N2 O2 S2 1- RESIDUE C7J 75 CONECT CBN 4 CBI CBM CBK HBN CONECT CBI 4 CBN CL CAT HBI CONECT CL 1 CBI CONECT CAT 4 CBI OAZ HAT1 HAT2 CONECT OAZ 2 CAT CBM CONECT CBM 4 CBN OAZ OBA HBM CONECT OBA 2 CBM CAU CONECT CAU 4 OBA CBK HAU1 HAU2 CONECT CBK 4 CBN CAU OBB HBK CONECT OBB 2 CBK CBC CONECT CBC 3 OBB OAD NAY CONECT OAD 1 CBC CONECT NAY 3 CBC CBJ HAY CONECT CBJ 4 NAY CAV CBH HBJ CONECT CAV 4 CBJ CBE HAV1 HAV2 CONECT CBE 3 CAV CAN CAO CONECT CAN 3 CBE CAL HAN CONECT CAL 3 CAN CAK HAL CONECT CAK 3 CAL CAM HAK CONECT CAM 3 CAK CAO HAM CONECT CAO 3 CBE CAM HAO CONECT CBH 4 CBJ OAG CAX HBH CONECT OAG 2 CBH HAG CONECT CAX 4 CBH NBL HAX1 HAX2 CONECT NBL 3 CAX CAW SBO CONECT CAW 4 NBL CBG HAW1 HAW2 CONECT CBG 4 CAW CAB CAA HBG CONECT CAB 4 CBG HAB1 HAB2 HAB3 CONECT CAA 4 CBG HAA1 HAA2 HAA3 CONECT SBO 4 NBL OAE OAF CBF CONECT OAE 1 SBO CONECT OAF 1 SBO CONECT CBF 3 SBO CAR CAS CONECT CAR 3 CBF CAP HAR CONECT CAP 3 CAR CBD HAP CONECT CBD 3 CAP NAC CAQ CONECT NAC 3 CBD HAC1 HAC2 CONECT CAQ 3 CBD CAS HAQ CONECT CAS 3 CBF CAQ HAS CONECT HBN 1 CBN CONECT HBI 1 CBI CONECT HBM 1 CBM CONECT HBK 1 CBK CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAY 1 NAY CONECT HBJ 1 CBJ CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HBH 1 CBH CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAG 1 OAG CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HBG 1 CBG CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HAQ 1 CAQ END HET C7J 75 HETNAM C7J (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl HETNAM 2 C7J [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)am HETNAM 3 C7J ino}-3-hydroxy-1-phenylbutan-2-yl]carbamate FORMUL C7J C27 H36 Cl1 N3 O7 S1 RESIDUE C7M 67 CONECT C1 4 O2 H42 H43 H44 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H45 CONECT C5 3 C4 C6 H46 CONECT C6 3 C5 C7 S9 CONECT C7 3 C6 C8 H47 CONECT C8 3 C3 C7 H48 CONECT S9 4 C6 O10 O11 N12 CONECT O10 1 S9 CONECT O11 1 S9 CONECT N12 3 S9 C13 H49 CONECT C13 4 N12 C14 H50 H51 CONECT C14 4 C13 O16 C17 H15 CONECT O16 2 C14 H52 CONECT C17 4 C14 C19 N26 H18 CONECT C19 4 C17 C20 H53 H54 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H55 CONECT C22 3 C21 C23 H56 CONECT C23 3 C22 C24 H57 CONECT C24 3 C23 C25 H58 CONECT C25 3 C20 C24 H59 CONECT N26 4 C17 C29 H27 H28 CONECT C29 4 N26 C30 H60 H61 CONECT C30 3 C29 C31 C36 CONECT C31 3 C30 C32 H62 CONECT C32 3 C31 CL33 C34 CONECT CL33 1 C32 CONECT C34 3 C32 C35 H63 CONECT C35 3 C34 C36 H64 CONECT C36 3 C30 C35 N37 CONECT N37 3 C36 C38 N41 CONECT C38 3 N37 N39 H65 CONECT N39 2 C38 N40 CONECT N40 3 N39 N41 H40 CONECT N41 3 N37 N40 H41 CONECT H42 1 C1 CONECT H43 1 C1 CONECT H44 1 C1 CONECT H45 1 C4 CONECT H46 1 C5 CONECT H47 1 C7 CONECT H48 1 C8 CONECT H49 1 N12 CONECT H50 1 C13 CONECT H51 1 C13 CONECT H15 1 C14 CONECT H52 1 O16 CONECT H18 1 C17 CONECT H53 1 C19 CONECT H54 1 C19 CONECT H55 1 C21 CONECT H56 1 C22 CONECT H57 1 C23 CONECT H58 1 C24 CONECT H59 1 C25 CONECT H27 1 N26 CONECT H28 1 N26 CONECT H60 1 C29 CONECT H61 1 C29 CONECT H62 1 C31 CONECT H63 1 C34 CONECT H64 1 C35 CONECT H65 1 C38 CONECT H40 1 N40 CONECT H41 1 N41 END HET C7M 67 HETSYN C7M INHIBITOR OF THROMBIN HETNAM C7M (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BEN HETNAM 2 C7M ZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-P HETNAM 3 C7M HENYLBUTAN-2-AMINIUM FORMUL C7M C25 H30 Cl1 N6 O4 S1 1+ RESIDUE C7P 21 CONECT N1 3 C1 C5 PT1 CONECT C1 3 N1 C2 H2 CONECT C2 3 C1 C3 H3 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 N1 C4 H6 CONECT PT1 4 N1 N2 N3 CL1 CONECT N2 4 PT1 HN HNA HND CONECT N3 4 PT1 HNB HNC HNE CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT CL1 1 PT1 CONECT HN 1 N2 CONECT HNA 1 N2 CONECT HNB 1 N3 CONECT HNC 1 N3 CONECT HND 1 N2 CONECT HNE 1 N3 END HET C7P 21 HETNAM C7P cis-diammine(pyridine)chloroplatinum(II) FORMUL C7P C5 H11 Cl1 N3 Pt1 2+ RESIDUE C80 78 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N8 H7C1 H7C2 CONECT N8 3 C7 C16 C9 CONECT C16 3 N8 C15 H16 CONECT C9 3 N8 C14 C10 CONECT C13 3 C14 C12 H13 CONECT C14 3 C9 C13 C15 CONECT C15 3 C16 C14 C17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C17 3 C15 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 C23 N25 C26 H24 CONECT N25 3 C24 H251 H252 CONECT C26 4 C24 O27 C28 H26 CONECT O27 2 C26 H27 CONECT C28 4 C26 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 H301 H302 H303 CONECT C31 3 C29 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H16 1 C16 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H27 1 O27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H26 1 C26 END HET C80 78 HETNAM C80 (2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIME HETNAM 2 C80 THYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE FORMUL C80 C30 H41 N3 O4 RESIDUE C85 34 CONECT O4 1 S2 CONECT S2 4 O4 O3 N6 C16 CONECT O3 1 S2 CONECT N6 3 S2 H6N1 H6N2 CONECT C16 3 S2 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N3 N2 CONECT N3 2 C9 H3N2 CONECT N2 3 C9 C8 H3N1 CONECT C8 3 C7 N2 O1 CONECT O1 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3N1 1 N2 CONECT H3N2 1 N3 END HET C85 34 HETNAM C85 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH HETNAM 2 C85 YL]FURAN-2-YL}BENZENESULFONAMIDE FORMUL C85 C14 H11 N3 O4 S2 RESIDUE C88 50 CONECT CAJ 4 CAH CAY H1 H2 CONECT CAH 4 CAJ NAP H3 H4 CONECT NAP 3 CAH CAI H5 CONECT CAI 4 NAP CAK H7 H8 CONECT CAK 4 CAI CAY H9 H10 CONECT CAY 4 CAJ CAK CAL H11 CONECT CAL 4 CAY NAZ H12 H13 CONECT NAZ 3 CAL NAO C4 CONECT NAO 2 NAZ CAV CONECT C4 3 NAZ N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H14 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 H15 H16 CONECT C5 3 C4 C6 CAV CONECT CAV 3 NAO C5 CAS CONECT CAS 3 CAV CAG CAD CONECT CAG 3 CAS CAR H17 CONECT CAR 3 CAG CAB CAU CONECT CAB 4 CAR H18 H19 H20 CONECT CAU 3 CAR OAQ CAE CONECT OAQ 2 CAU CAA CONECT CAA 4 OAQ H21 H22 H23 CONECT CAE 3 CAU CAD H24 CONECT CAD 3 CAS CAE H25 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 NAP CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAY CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 C2 CONECT H15 1 NAC CONECT H16 1 NAC CONECT H17 1 CAG CONECT H18 1 CAB CONECT H19 1 CAB CONECT H20 1 CAB CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAA CONECT H24 1 CAE CONECT H25 1 CAD END HET C88 50 HETNAM C88 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1 HETNAM 2 C88 H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL C88 C19 H24 N6 O1 RESIDUE C8C 33 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 3 N1 N18 N3 CONECT C4 3 C5 N3 O5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N18 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 C17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 3 C14 C16 H15 CONECT C16 3 C12 N15 C17 CONECT C17 3 C9 C16 H17 CONECT N18 2 C2 C6 CONECT N3 3 C2 C4 H3 CONECT O5 1 C4 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 N15 END HET C8C 33 HETNAM C8C 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one FORMUL C8C C14 H14 N4 O1 RESIDUE C8D 82 CONECT O1 1 C6 CONECT C6 3 O1 O2 N1 CONECT O2 2 C6 C7 CONECT C7 4 O2 C8 C11 H7 CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C7 C10 H111 H112 CONECT N1 3 C6 C5 H1 CONECT C5 4 N1 C2 C12 H5 CONECT C2 4 C5 C1 C3 C4 CONECT C1 4 C2 H11C H12C H13C CONECT C3 4 C2 H31C H32C H33C CONECT C4 4 C2 H41C H42C H43C CONECT C12 3 C5 O3 N2 CONECT O3 1 C12 CONECT N2 3 C12 C16 C13 CONECT C16 4 N2 C17 C15 H16 CONECT C17 3 C16 N3 O4 CONECT N3 3 C17 C18 H3 CONECT C18 4 N3 C19 B H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 HA CONECT B 3 C18 O6 O8 CONECT O6 2 B H6 CONECT O8 1 B CONECT O4 1 C17 CONECT C13 4 N2 C14 H131 H132 CONECT C14 4 C13 C15 O7 H14 CONECT C15 4 C16 C14 H151 H152 CONECT O7 2 C14 C21 CONECT C21 3 O7 N4 C29 CONECT N4 2 C21 C22 CONECT C22 3 N4 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C29 C25 CONECT C29 3 C21 C24 C28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C29 C27 H28 CONECT H1 1 N1 CONECT H7 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H5 1 C5 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H16 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HA 1 O5 CONECT H6 1 O6 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H27 1 C27 END HET C8D 82 HETNAM C8D N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{( HETNAM 2 C8D 1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQU HETNAM 3 C8D INOLIN-1-YLOXY)-L-PROLINAMIDE FORMUL C8D C29 H40 B1 N4 O8 1- RESIDUE C8E 55 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 O9 H81 H82 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 O21 H201 H202 CONECT O21 2 C20 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO2 1 O21 END HET C8E 55 HETNAM C8E (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE FORMUL C8E C16 H34 O5 RESIDUE C8F 115 CONECT F 1 CL CONECT CL 3 F CK1 CK2 CONECT CK1 3 CL CJ1 HK1 CONECT CJ1 3 CK1 CI HJ1 CONECT CK2 3 CL CJ2 HK2 CONECT CJ2 3 CK2 CI HJ2 CONECT CI 3 CJ1 CJ2 C32 CONECT C32 4 CI C31 H32 H32A CONECT C31 4 C32 C30 H31 H31A CONECT C30 4 C31 C29 H30 H30A CONECT C29 4 C30 C28 H29 H29A CONECT C28 4 C29 C27 H28 H28A CONECT C27 4 C28 C26 H27 H27A CONECT C26 4 C27 C25 H26 H26A CONECT C25 3 C26 O25 N CONECT O25 1 C25 CONECT N 3 C25 C17 HN CONECT C17 4 N C18 C16 H17 CONECT C18 4 C17 O18 H18 H18A CONECT O18 2 C18 C19 CONECT C19 4 O18 C20 O19 H19 CONECT C20 4 C19 O20 C21 H20 CONECT O20 2 C20 HO20 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 HO21 CONECT C22 4 C21 O22 C23 H22 CONECT O22 2 C22 HO22 CONECT C23 4 C22 C24 O19 H23 CONECT C24 4 C23 O24 H24 H24A CONECT O24 2 C24 HO24 CONECT O19 2 C19 C23 CONECT C16 4 C17 O16 C15 H16 CONECT O16 2 C16 HO16 CONECT C15 4 C16 O15 C14 H15 CONECT O15 2 C15 HO15 CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT HK1 1 CK1 CONECT HJ1 1 CJ1 CONECT HK2 1 CK2 CONECT HJ2 1 CJ2 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN 1 N CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO24 1 O24 CONECT H16 1 C16 CONECT HO16 1 O16 CONECT H15 1 C15 CONECT HO15 1 O15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET C8F 115 HETSYN C8F (2S,3S,4R)-N-4-FLUOROPHENYLOCTANOYL- 1-[(ALPHA-D-GALACT HETSYN 2 C8F OPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL HETNAM C8F 8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyr HETNAM 2 C8F anosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide FORMUL C8F C38 H66 F1 N1 O9 RESIDUE C8M 49 CONECT N1 3 C1 HN1 HN1A CONECT C1 3 N1 C4 O1 CONECT C4 4 C1 C5 H4 H4A CONECT C5 4 C4 N2 H5 H5A CONECT N2 3 C5 C6 C5' CONECT C6 4 N2 H6 H6A H6B CONECT C5' 4 N2 C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N5 C2' H1' CONECT N5 3 C1' C11 C7 CONECT C11 3 N5 N4 C12 CONECT N4 2 C11 C10 CONECT C10 3 N4 N3 H10 CONECT N3 2 C10 C9 CONECT C9 3 N3 N7 C12 CONECT N7 3 C9 HN7 HN7A CONECT C12 3 C11 C9 N6 CONECT N6 2 C12 C7 CONECT C7 3 N5 N6 C8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C8 4 C7 H8 H8A H8B CONECT O1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H10 1 C10 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET C8M 49 HETSYN C8M 5'-[(2-carboxamidomethyl)methylamino]-5'-deoxy-8-methyl HETSYN 2 C8M adenosine HETNAM C8M 3-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3 HETNAM 2 C8M ,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]p HETNAM 3 C8M ropanamide FORMUL C8M C15 H23 N7 O4 RESIDUE C8P 115 CONECT O25 1 C25 CONECT C25 3 O25 C26 N CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 CI H32 H32A CONECT CI 3 C32 CJ2 CJ1 CONECT CJ2 3 CI CK2 HJ2 CONECT CK2 3 CJ2 CL HK2 CONECT CL 3 CK2 CK1 HL CONECT CK1 3 CL CJ1 HK1 CONECT CJ1 3 CI CK1 HJ1 CONECT N 3 C25 C17 HN CONECT C17 4 N C18 C16 H17 CONECT C18 4 C17 O18 H18 H18A CONECT O18 2 C18 C19 CONECT C19 4 O18 C20 O19 H19 CONECT C20 4 C19 O20 C21 H20 CONECT O20 2 C20 HO20 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 HO21 CONECT C22 4 C21 O22 C23 H22 CONECT O22 2 C22 HO22 CONECT C23 4 C22 C24 O19 H23 CONECT C24 4 C23 O24 H24 H24A CONECT O24 2 C24 HO24 CONECT O19 2 C19 C23 CONECT C16 4 C17 O16 C15 H16 CONECT O16 2 C16 HO16 CONECT C15 4 C16 O15 C14 H15 CONECT O15 2 C15 HO15 CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HJ2 1 CJ2 CONECT HK2 1 CK2 CONECT HL 1 CL CONECT HK1 1 CK1 CONECT HJ1 1 CJ1 CONECT HN 1 N CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO24 1 O24 CONECT H16 1 C16 CONECT HO16 1 O16 CONECT H15 1 C15 CONECT HO15 1 O15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET C8P 115 HETSYN C8P (2S,3S,4R)-N-PHENYLOCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSY HETSYN 2 C8P L)OXY]-2-AMINO-OCTADECANE-3,4-DIOL HETNAM C8P N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2 HETNAM 2 C8P ,3-dihydroxyheptadecyl}-8-phenyloctanamide FORMUL C8P C38 H67 N1 O9 RESIDUE C8R 57 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N8 N9 CONECT N8 3 C8 H2 H3 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O5D CONECT C1' 4 N9 C2' O4' H4 CONECT O1A 2 PA H5 CONECT O1B 1 PB CONECT C1D 4 N1 C2D O4D H6 CONECT C2' 4 C1' O2' C3' H7 CONECT O2' 2 C2' H8 CONECT O2A 1 PA CONECT O2B 2 PB H9 CONECT C2D 4 C1D O2D C3D H10 CONECT O2D 2 C2D H11 CONECT C3' 4 C2' O3' C4' H12 CONECT O3' 2 C3' H13 CONECT O3A 2 PA PB CONECT C3D 4 C2D O3D C4D H14 CONECT O3D 2 C3D H15 CONECT C4' 4 C3' O4' C5' H16 CONECT O4' 2 C1' C4' CONECT C4D 4 C3D O4D C5D H17 CONECT O4D 2 C1D C4D CONECT C5' 4 C4' O5' H18 H19 CONECT O5' 2 PA C5' CONECT C5D 4 C4D O5D H20 H21 CONECT O5D 2 PB C5D CONECT H1 1 C2 CONECT H2 1 N8 CONECT H3 1 N8 CONECT H4 1 C1' CONECT H5 1 O1A CONECT H6 1 C1D CONECT H7 1 C2' CONECT H8 1 O2' CONECT H9 1 O2B CONECT H10 1 C2D CONECT H11 1 O2D CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C3D CONECT H15 1 O3D CONECT H16 1 C4' CONECT H17 1 C4D CONECT H18 1 C5' CONECT H19 1 C5' CONECT H20 1 C5D CONECT H21 1 C5D END HET C8R 57 HETNAM C8R 8-Amino-N1-Cyclic Inosine 5'-Diphosphoribose FORMUL C8R C15 H21 N5 O14 P2 RESIDUE C90 59 CONECT C5 4 C6 N4 H51 H52 CONECT C6 3 C5 CC1 CC2 CONECT C9 3 C10 CD1 CD2 CONECT C10 2 C9 C11 CONECT O1 2 CA1 CA2 CONECT C11 2 C10 C12 CONECT C12 3 C11 CE1 CE2 CONECT C19 4 C18 C21 O20 H19 CONECT C15 3 C16 CF1 CF CONECT C16 3 C15 O16 N17 CONECT C18 4 C19 C22 N17 H18 CONECT C21 4 C19 H211 H212 H213 CONECT C22 3 C18 N23 O22 CONECT CA1 4 O1 CB1 HA11 HA12 CONECT CA2 4 O1 CB2 HA21 HA22 CONECT CB1 4 CA1 N4 HB11 HB12 CONECT CB2 4 CA2 N4 HB21 HB22 CONECT N4 3 C5 CB1 CB2 CONECT CC1 3 C6 CD1 HC1 CONECT CC2 3 C6 CD2 HC2 CONECT CD1 3 C9 CC1 HD1 CONECT CD2 3 C9 CC2 HD2 CONECT CE1 3 C12 CF1 HE1 CONECT CE2 3 C12 CF HE2 CONECT CF1 3 C15 CE1 HF1 CONECT CF 3 C15 CE2 HF CONECT O16 1 C16 CONECT N17 3 C16 C18 HN17 CONECT O20 2 C19 HO20 CONECT N23 3 C22 O24 HN23 CONECT O22 1 C22 CONECT O24 2 N23 HO24 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HC1 1 CC1 CONECT HC2 1 CC2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HF1 1 CF1 CONECT HF 1 CF CONECT HN17 1 N17 CONECT HO20 1 O20 CONECT HN23 1 N23 CONECT HO24 1 O24 END HET C90 59 HETNAM C90 N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}- HETNAM 2 C90 4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide FORMUL C90 C24 H27 N3 O5 RESIDUE C91 47 CONECT O 1 C13 CONECT C13 3 O N4 C17 CONECT N4 3 C13 C4 H1 CONECT C4 3 N4 C2 C12 CONECT C2 3 C4 C5 H2 CONECT C5 3 C2 C18 H3 CONECT C18 3 C5 C25 C16 CONECT C25 3 C18 C26 H4 CONECT C26 3 C25 C27 H5 CONECT C27 3 C26 C28 H6 CONECT C28 3 C27 C16 H7 CONECT C16 3 C18 C28 C12 CONECT C12 3 C4 C16 H8 CONECT C17 4 C13 N1 H9 H10 CONECT N1 3 C17 C6 C10 CONECT C6 3 N1 C37 N3 CONECT C37 3 C6 C38 N42 CONECT C38 3 C37 C39 H11 CONECT C39 3 C38 C40 H12 CONECT C40 3 C39 C41 H13 CONECT C41 3 C40 N42 H14 CONECT N42 2 C37 C41 CONECT N3 2 C6 C11 CONECT C11 3 N3 C10 C9 CONECT C10 3 N1 C11 C1 CONECT C1 3 C10 C3 H15 CONECT C3 3 C1 C14 H16 CONECT C14 3 C3 C9 H17 CONECT C9 3 C11 C14 H18 CONECT H1 1 N4 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C25 CONECT H5 1 C26 CONECT H6 1 C27 CONECT H7 1 C28 CONECT H8 1 C12 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C38 CONECT H12 1 C39 CONECT H13 1 C40 CONECT H14 1 C41 CONECT H15 1 C1 CONECT H16 1 C3 CONECT H17 1 C14 CONECT H18 1 C9 END HET C91 47 HETNAM C91 N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-benzimidazol HETNAM 2 C91 -1-yl]acetamide FORMUL C91 C24 H18 N4 O1 RESIDUE C92 53 CONECT C23 4 C24 C12 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C12 H26 H26A CONECT C12 4 C23 C26 C13 H12 CONECT C13 4 C12 C11 H13 H13A CONECT C11 4 C13 N10 H11 H11A CONECT N10 3 C11 C8 HN10 CONECT C8 3 N10 O9 C4 CONECT O9 1 C8 CONECT C4 3 C8 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C14 C2 CONECT C14 4 C7 H14 H14A H14B CONECT C2 3 C3 C7 C1 CONECT C1 3 C2 O15 N16 CONECT O15 1 C1 CONECT N16 3 C1 C17 HN16 CONECT C17 3 N16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 N27 N19 CONECT N27 3 C20 HN27 HN2A CONECT N19 2 C20 C18 CONECT C18 3 C17 N19 H18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN10 1 N10 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN16 1 N16 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H18 1 C18 END HET C92 53 HETNAM C92 N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methy HETNAM 2 C92 l-benzene-1,3-dicarboxamide FORMUL C92 C21 H26 N4 O2 RESIDUE C93 34 CONECT O12 1 C10 CONECT C10 3 O12 O11 C1 CONECT O11 2 C10 H1 CONECT C1 3 C10 C6 C2 CONECT C6 3 C1 C5 H2 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 N13 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 O9 O8 CONECT O9 1 C7 CONECT O8 2 C7 H5 CONECT N13 3 C3 C18 C14 CONECT C18 4 N13 C17 H6 H7 CONECT C17 4 C18 C16 H8 H9 CONECT C16 4 C17 O19 C15 H10 CONECT O19 2 C16 H11 CONECT C15 4 C16 C14 H12 H13 CONECT C14 4 N13 C15 H14 H15 CONECT H1 1 O11 CONECT H2 1 C6 CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 O8 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C16 CONECT H11 1 O19 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C14 END HET C93 34 HETSYN C93 3-(4-hydroxypiperidine-1-yl) phthalic acid HETNAM C93 3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic aci HETNAM 2 C93 d FORMUL C93 C13 H15 N1 O5 RESIDUE C94 37 CONECT O4 1 S2 CONECT S2 4 O4 O3 N6 C16 CONECT O3 1 S2 CONECT N6 3 S2 H6N1 H6N2 CONECT C16 3 S2 C15 C17 CONECT C15 3 C16 C24 C14 CONECT C24 4 C15 F26 F27 F25 CONECT F26 1 C24 CONECT F27 1 C24 CONECT F25 1 C24 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N3 N2 CONECT N3 2 C9 H3N2 CONECT N2 3 C9 C8 H3N1 CONECT C8 3 C7 N2 O1 CONECT O1 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3N1 1 N2 CONECT H3N2 1 N3 END HET C94 37 HETNAM C94 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH HETNAM 2 C94 YL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE FORMUL C94 C15 H10 F3 N3 O4 S2 RESIDUE C95 32 CONECT O4 1 C19 CONECT O3 2 C19 H3 CONECT C16 3 C15 C17 C19 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 HA CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N3 N2 CONECT N3 2 C9 H3N2 CONECT N2 3 C9 C8 H3N1 CONECT C19 3 O4 O3 C16 CONECT C8 3 C7 N2 O1 CONECT O1 1 C8 CONECT H3 1 O3 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H18 1 C18 CONECT HA 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3N1 1 N2 CONECT H3N2 1 N3 END HET C95 32 HETNAM C95 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH HETNAM 2 C95 YL]FURAN-2-YL}BENZOIC ACID FORMUL C95 C15 H10 N2 O4 S1 RESIDUE C96 37 CONECT O4 1 S2 CONECT S2 4 O4 O3 N6 C16 CONECT O3 1 S2 CONECT N6 3 S2 H6N1 H6N2 CONECT C16 3 S2 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 C4 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C4 3 C13 O2 C3 CONECT O2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 C6 CONECT C6 3 C1 C7 C20 CONECT C7 3 C6 S1 C8 CONECT S1 2 C7 C9 CONECT C9 3 S1 N3 N2 CONECT N3 2 C9 H3N2 CONECT N2 3 C9 C8 H3N1 CONECT C8 3 C7 N2 O1 CONECT C20 4 C6 H201 H202 H203 CONECT O1 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H3N1 1 N2 CONECT H3N2 1 N3 END HET C96 37 HETNAM C96 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)E HETNAM 2 C96 THYL]-2-FURYL}BENZENESULFONAMIDE FORMUL C96 C15 H13 N3 O4 S2 RESIDUE C99 30 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HOG1 CONECT C1 4 CA1 O1 N2 N3 CONECT O1 2 C1 HO1 CONECT N2 3 C1 CA2 HN2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 O4 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT O4 1 CA2 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HOG1 1 OG1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET C99 30 HETSYN C99 CHROMOPHORE (THR-PHE-GLY) HETNAM C99 {(2R)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-2-HYDROXY-4,5 HETNAM 2 C99 -DIOXOIMIDAZOLIDIN-1-YL}ACETIC ACID FORMUL C99 C8 H13 N3 O6 RESIDUE C9A 70 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 C8 CONECT C6 4 N5 C7 H6 H6A CONECT C7 4 N2 C6 H7 H7A CONECT C8 3 N5 C9 C30 CONECT C9 3 C8 F10 C11 CONECT F10 1 C9 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 C29 CONECT C13 3 C12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 C16 C31 CONECT C16 3 C15 N17 H16 CONECT N17 3 C16 C18 C29 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 S25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT S25 4 C22 C26 O27 O28 CONECT C26 4 S25 H26 H26A H26B CONECT O27 1 S25 CONECT O28 1 S25 CONECT C29 3 C12 N17 C30 CONECT C30 3 C8 C29 H30 CONECT C31 3 C15 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 C34 CONECT C34 4 O33 C35 H34 H34A CONECT C35 3 C34 C36 C41 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 CL39 C40 CONECT CL39 1 C38 CONECT C40 3 C38 C41 H40 CONECT C41 3 C35 C40 H41 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 END HET C9A 70 HETNAM C9A 4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4 HETNAM 2 C9A -(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-c HETNAM 3 C9A arboxylate FORMUL C9A C30 H29 Cl1 F1 N3 O5 S1 RESIDUE C9H 24 CONECT CAA 4 CAC HAA HAAA HAAB CONECT CAB 3 NAG NAI HAB CONECT CAC 4 CAA CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE SAJ HAF HAFA CONECT NAG 2 CAB NAH CONECT NAH 3 NAG CAK HNAH CONECT NAI 2 CAB CAK CONECT SAJ 2 CAF CAK CONECT CAK 3 NAH NAI SAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAH 1 NAH END HET C9H 24 HETNAM C9H 5-(pentylsulfanyl)-1H-1,2,4-triazole FORMUL C9H C7 H13 N3 S1 RESIDUE C9M 28 CONECT C2 3 O12 C3 C1 CONECT O12 2 C2 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C7 C6 CONECT C7 3 C5 C8 H4 CONECT C8 3 C7 C9 H5 CONECT C9 4 C8 O10 H6 H7 CONECT O10 2 C9 C11 CONECT C11 4 O10 H8 H9 H10 CONECT C6 3 C5 C1 H11 CONECT C1 3 C2 C6 O13 CONECT O13 2 C1 C14 CONECT C14 4 O13 H12 H13 H14 CONECT H1 1 O12 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C6 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 END HET C9M 28 HETNAM C9M 2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol FORMUL C9M C11 H14 O3 RESIDUE C9P 44 CONECT C1 3 C2 C6 B CONECT N1 3 C3 S1 HN1 CONECT C16 3 C15 C11 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C8 3 C9 C7 S2 CONECT C9 3 C8 C10 H9 CONECT O1 2 B HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 N1 C2 C4 CONECT C4 3 C3 C5 C01 CONECT O4 1 S1 CONECT C10 3 C9 S1 S3 CONECT C5 3 C4 C6 H5 CONECT O5 1 S2 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 S3 H7 CONECT O3 1 S1 CONECT C01 3 C4 O01 O02 CONECT O01 1 C01 CONECT S1 4 N1 O4 C10 O3 CONECT O02 2 C01 HO02 CONECT O2 2 B HO2 CONECT S2 4 C8 O5 O6 C11 CONECT S3 2 C10 C7 CONECT O6 1 S2 CONECT C11 3 C16 C12 S2 CONECT B 3 C1 O1 O2 CONECT HN1 1 N1 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO02 1 O02 CONECT HO2 1 O2 END HET C9P 44 HETSYN C9P 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-4-CARBO HETSYN 2 C9P XY-PHENYLBORONIC ACID HETNAM C9P 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2- HETNAM 2 C9P yl]sulfonyl}amino)benzoic acid FORMUL C9P C17 H14 B1 N1 O8 S3 RESIDUE CA 1 END HET CA 1 HETNAM CA CALCIUM ION FORMUL CA Ca1 2+ RESIDUE CA0 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT CB 3 O1B N2B O3A CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 1 CB CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 1 PA CONECT N2B 3 CB HN2B HN2A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA CB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HN2B 1 N2B CONECT HN2A 1 N2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET CA0 41 HETNAM CA0 5'-O-[(S)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine FORMUL CA0 C11 H15 N6 O8 P1 RESIDUE CA1 17 CONECT CX5 4 CX6 H1 HX51 HX52 CONECT CX6 4 CX5 CX7 H2 H3 CONECT CX7 3 CX6 OX8 OX9 CONECT OX8 1 CX7 CONECT OX9 2 CX7 CJ1 CONECT CJ1 4 OX9 CJ2 H4 H5 CONECT CJ2 4 CJ1 H6 H7 H8 CONECT H1 1 CX5 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT H2 1 CX6 CONECT H3 1 CX6 CONECT H4 1 CJ1 CONECT H5 1 CJ1 CONECT H6 1 CJ2 CONECT H7 1 CJ2 CONECT H8 1 CJ2 END HET CA1 17 HETNAM CA1 ETHYL PROPIONATE FORMUL CA1 C5 H10 O2 RESIDUE CA2 44 CONECT O2 1 C7 CONECT C7 3 O2 O1 C1 CONECT O1 2 C7 H1 CONECT C1 4 C7 O3 C2 C6 CONECT O3 2 C1 H3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 C8 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HC CONECT C6 4 C1 C5 H6C1 H6C2 CONECT C8 4 C3 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 3 O11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT H1 1 O1 CONECT H3 1 O3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT HA 1 C3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT HC 1 O5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET CA2 44 HETSYN CA2 1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARB HETSYN 2 CA2 OXYLIC ACID HETNAM CA2 (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLO HETNAM 2 CA2 HEXANECARBOXYLIC ACID FORMUL CA2 C16 H22 O6 RESIDUE CA3 120 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H61 H62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CP9 CONECT CP8 4 CP9 CPA CPB CP7 CONECT CP9 4 O7 CP8 HP91 HP92 CONECT CPA 4 CP8 HPA1 HPA2 HPA3 CONECT CPB 4 CP8 HPB1 HPB2 HPB3 CONECT CP7 4 CP8 OP3 CP6 HP7 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CA1 CONECT CT2 4 CT3 CT1 HT21 HT22 CONECT CT3 3 CT2 CT4 CT6 CONECT CT4 3 CT3 CT5 C11 CONECT CT5 3 CT4 NT6 CT7 CONECT C11 3 CT4 CT9 HT10 CONECT CT6 3 CT3 NT6 HT6 CONECT NT6 3 CT5 CT6 HNT6 CONECT CT7 3 CT5 CT8 HT7 CONECT CT9 3 C11 CT8 HT9 CONECT CT8 3 CT7 CT9 HT8 CONECT CA1 4 S CA3 HA11 HA12 CONECT CA2 3 OA2 NT1 CA5 CONECT OA2 1 CA2 CONECT NT1 3 CA2 CT1 HT1 CONECT CT1 4 CT2 NT1 HT11 HT12 CONECT CA3 4 CA1 CA4 HA31 HA32 CONECT CA4 4 CA3 CA5 HA41 HA42 CONECT CA5 4 CA2 CA4 HA51 HA52 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H32 1 O32 CONECT H33 1 O33 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HPA1 1 CPA CONECT HPA2 1 CPA CONECT HPA3 1 CPA CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HPB3 1 CPB CONECT HP7 1 CP7 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HT21 1 CT2 CONECT HT22 1 CT2 CONECT HT10 1 C11 CONECT HT6 1 CT6 CONECT HNT6 1 NT6 CONECT HT7 1 CT7 CONECT HT9 1 CT9 CONECT HT8 1 CT8 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HT1 1 NT1 CONECT HT11 1 CT1 CONECT HT12 1 CT1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 END HET CA3 120 HETNAM CA3 COA-S-TRIMETHYLENE-ACETYL-TRYPTAMINE FORMUL CA3 C36 H54 N9 O17 P3 S1 RESIDUE CA4 58 CONECT C4 3 C5 C3 H4 CONECT C14 4 C8 C13 C15 H14 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 CL6 CONECT C11 4 C9 C12 H111 H112 CONECT C7 3 C6 C8 H7 CONECT C8 4 C14 C7 C9 H8 CONECT C9 4 C11 C8 C10 H9 CONECT C10 4 C5 C9 C19 C1 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C14 C12 C18 C17 CONECT C3 3 C4 C2 O3 CONECT C19 4 C10 H191 H192 H193 CONECT C1 4 C10 C22 C2 H1 CONECT C22 4 C1 C2 H221 H222 CONECT C2 4 C3 C1 C22 H2 CONECT O3 1 C3 CONECT CL6 1 C6 CONECT C18 4 C13 H181 H182 H183 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O17 CONECT C20 3 C17 C21 O20 CONECT C21 4 C20 H211 H212 H213 CONECT O20 1 C20 CONECT O17 2 C17 C23 CONECT C23 3 O17 C24 O23 CONECT C24 4 C23 H241 H242 H243 CONECT O23 1 C23 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H1 1 C1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H2 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET CA4 58 HETNAM CA4 CYPROTERONE ACETATE FORMUL CA4 C24 H29 Cl1 O4 RESIDUE CA5 111 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CP9 CONECT CP8 4 CP9 CPA CPB CP7 CONECT CP9 4 O7 CP8 HP91 HP92 CONECT CPA 4 CP8 HCA1 HCA2 HCA3 CONECT CPB 4 CP8 HCB1 HCB2 HCB3 CONECT CP7 4 CP8 OP3 CP6 HP7 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CA1 CONECT CT2 4 CT3 CT1 HT21 HT22 CONECT CT3 3 CT2 CT4 CT6 CONECT CT4 3 CT3 CT5 C11 CONECT CT5 3 CT4 NT6 CT7 CONECT C11 3 CT4 CT9 HT10 CONECT CT6 3 CT3 NT6 HT6 CONECT NT6 3 CT5 CT6 HNT6 CONECT CT7 3 CT5 CT8 HT7 CONECT CT9 3 C11 CT8 BR CONECT CT8 3 CT7 CT9 HT8 CONECT CA1 4 S CA2 HA11 HA12 CONECT CA2 3 CA1 OA2 NT1 CONECT OA2 1 CA2 CONECT NT1 3 CA2 CT1 HT1 CONECT CT1 4 CT2 NT1 HT11 HT12 CONECT BR 1 CT9 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H32 1 O32 CONECT H33 1 O33 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HCA1 1 CPA CONECT HCA2 1 CPA CONECT HCA3 1 CPA CONECT HCB1 1 CPB CONECT HCB2 1 CPB CONECT HCB3 1 CPB CONECT HP7 1 CP7 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HT21 1 CT2 CONECT HT22 1 CT2 CONECT HT10 1 C11 CONECT HT6 1 CT6 CONECT HNT6 1 NT6 CONECT HT7 1 CT7 CONECT HT8 1 CT8 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HT1 1 NT1 CONECT HT11 1 CT1 CONECT HT12 1 CT1 END HET CA5 111 HETNAM CA5 COA-S-ACETYL 5-BROMOTRYPTAMINE FORMUL CA5 C33 H47 Br1 N9 O17 P3 S1 RESIDUE CA6 95 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' PAR CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PAX CONECT PAR 4 O3' OAS OAT OAU CONECT OAS 2 PAR HOAS CONECT OAT 2 PAR HOAT CONECT OAU 1 PAR CONECT PAX 4 O5' OAY OBN OBP CONECT OAY 2 PAX PAZ CONECT PAZ 4 OAY OBA OBM OBO CONECT OBA 2 PAZ CBB CONECT CBB 4 OBA CBC HBB HBBA CONECT CBC 4 CBB CBD CBQ CBR CONECT CBD 4 CBC CBE OBY HBD CONECT CBE 3 CBD NBF OBS CONECT NBF 3 CBE CBG HNBF CONECT CBG 4 NBF CBH HBG HBGA CONECT CBH 4 CBG CBI HBH HBHA CONECT CBI 3 CBH NBJ OBT CONECT NBJ 3 CBI CBK HNBJ CONECT CBK 4 NBJ CBL HBK HBKA CONECT CBL 4 CBK CBU HBL HBLA CONECT OBM 1 PAZ CONECT OBN 1 PAX CONECT OBO 2 PAZ HOBO CONECT OBP 2 PAX HOBP CONECT CBQ 4 CBC HBQ HBQA HBQB CONECT CBR 4 CBC HBR HBRA HBRB CONECT OBS 1 CBE CONECT OBT 1 CBI CONECT CBU 4 CBL CBV HBU HBUA CONECT CBV 4 CBU SBW HBV HBVA CONECT SBW 4 CBV CBX OBZ OCA CONECT CBX 4 SBW HBX HBXA HBXB CONECT OBY 2 CBD HOBY CONECT OBZ 1 SBW CONECT OCA 1 SBW CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOAS 1 OAS CONECT HOAT 1 OAT CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBD 1 CBD CONECT HNBF 1 NBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HNBJ 1 NBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HOBO 1 OBO CONECT HOBP 1 OBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBQB 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBRB 1 CBR CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBXB 1 CBX CONECT HOBY 1 OBY END HET CA6 95 HETNAM CA6 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos HETNAM 2 CA6 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R) HETNAM 3 CA6 -2,2-dimethyl-4-[[3-(4-methylsulfonylbutylamino)-3-oxid HETNAM 4 CA6 anylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-buty HETNAM 5 CA6 l] hydrogen phosphate FORMUL CA6 C24 H42 N7 O18 P3 S1 RESIDUE CA7 82 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CBJ CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAB 2 CAR HOAB CONECT OAF 2 CBF HOAF CONECT OAG 2 CBG HOAG CONECT CAH 4 CAI CAJ HAH HAHA CONECT CAI 4 CAH CAL HAI HAIA CONECT CAJ 4 CAH CAM HAJ HAJA CONECT CAK 4 CAN CAO HAK HAKA CONECT CAL 4 CAI CAP HAL HALA CONECT CAM 4 CAJ CAS HAM HAMA CONECT CAN 4 CAK CAT HAN HANA CONECT CAO 4 CAK CAU HAO HAOA CONECT CAP 4 CAL OAX HAP HAPA CONECT CAR 4 OAB CBB HAR HARA CONECT CAS 4 CAM CAZ HAS HASA CONECT CAT 4 CAN CAZ HAT HATA CONECT CAU 4 CAO CAZ HAU HAUA CONECT OAV 2 CBB CBH CONECT OAX 2 CAP CBH CONECT CAZ 4 CAS CAT CAU HAZ CONECT CBB 4 CAR OAV CBJ HBB CONECT CBF 4 OAF CBG CBH HBF CONECT CBG 4 OAG CBF CBJ HBG CONECT CBH 4 OAV OAX CBF HBH CONECT CBJ 4 O1 CBB CBG HBJ CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOAB 1 OAB CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAZ 1 CAZ CONECT HBB 1 CBB CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBJ 1 CBJ END HET CA7 82 HETNAM CA7 7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-gl HETNAM 2 CA7 ucopyranoside FORMUL CA7 C25 H46 O11 RESIDUE CA8 102 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' PAR CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PAX CONECT PAR 4 O3' OAS OAT OAU CONECT OAS 2 PAR HOAS CONECT OAT 2 PAR HOAT CONECT OAU 1 PAR CONECT PAX 4 O5' OAY OBN OBP CONECT OAY 2 PAX PAZ CONECT PAZ 4 OAY OBA OBM OBO CONECT OBA 2 PAZ CBB CONECT CBB 4 OBA CBC HBB HBBA CONECT CBC 4 CBB CBD CBQ CBR CONECT CBD 4 CBC CBE OBY HBD CONECT CBE 3 CBD NBF OBS CONECT NBF 3 CBE CBG HNBF CONECT CBG 4 NBF CBH HBG HBGA CONECT CBH 4 CBG CBI HBH HBHA CONECT CBI 3 CBH NBJ OBT CONECT NBJ 3 CBI CBK HNBJ CONECT CBK 4 NBJ CBL HBK HBKA CONECT CBL 4 CBK CBU HBL HBLA CONECT OBM 2 PAZ HOBM CONECT OBN 2 PAX HOBN CONECT OBO 1 PAZ CONECT OBP 1 PAX CONECT CBQ 4 CBC HBQ HBQA HBQB CONECT CBR 4 CBC HBR HBRA HBRB CONECT OBS 1 CBE CONECT OBT 1 CBI CONECT CBU 4 CBL CBV HBU HBUA CONECT CBV 4 CBU SBW HBV HBVA CONECT SBW 4 CBV CBX OBZ OCA CONECT CBX 3 SBW CCB CCF CONECT OBY 2 CBD HOBY CONECT OBZ 1 SBW CONECT OCA 1 SBW CONECT CCB 3 CBX CCC HCB CONECT CCC 3 CCB CCD HCC CONECT CCD 3 CCC CCE HCD CONECT CCE 3 CCD CCF HCE CONECT CCF 3 CBX CCE HCF CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOAS 1 OAS CONECT HOAT 1 OAT CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBD 1 CBD CONECT HNBF 1 NBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HNBJ 1 NBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HOBM 1 OBM CONECT HOBN 1 OBN CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBQB 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBRB 1 CBR CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HOBY 1 OBY CONECT HCB 1 CCB CONECT HCC 1 CCC CONECT HCD 1 CCD CONECT HCE 1 CCE CONECT HCF 1 CCF END HET CA8 102 HETNAM CA8 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos HETNAM 2 CA8 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R) HETNAM 3 CA8 -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl HETNAM 4 CA8 idene-3-[4-(phenylsulfonyl)butylamino]propyl]amino]buty HETNAM 5 CA8 l] hydrogen phosphate FORMUL CA8 C29 H44 N7 O18 P3 S1 RESIDUE CA9 72 CONECT C1 3 C4 C6 C21 CONECT C2 4 C3 C5 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C1 C3 H4 CONECT C5 4 C2 C6 C9 C10 CONECT C6 4 C1 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C5 C8 C12 H9 CONECT C10 4 C5 H10 H10A H10B CONECT C12 4 C9 C13 C14 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 C19 O20 CONECT C18 4 C17 H18 H18A H18B CONECT C19 4 C17 H19 H19A H19B CONECT O20 2 C17 HO20 CONECT C21 2 C1 C22 CONECT C22 2 C21 C23 CONECT C23 3 C22 C24 C28 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 O29 H25 CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 O30 H27 CONECT C28 3 C23 C27 H28 CONECT O29 2 C25 HO29 CONECT O30 2 C27 HO30 CONECT C31 4 C26 H31 H31A H31B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HO20 1 O20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO29 1 O29 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET CA9 72 HETNAM CA9 (1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methy HETNAM 2 CA9 l-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4- HETNAM 3 CA9 yl]ethynyl]-2-methyl-cyclohex-4-ene-1,3-diol FORMUL CA9 C27 H42 O3 RESIDUE CAA 94 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2'1 H2'2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 H4'1 H4'2 H4'3 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2'1 1 C2 CONECT H2'2 1 C2 CONECT H4'1 1 C4 CONECT H4'2 1 C4 CONECT H4'3 1 C4 END HET CAA 94 HETNAM CAA ACETOACETYL-COENZYME A FORMUL CAA C25 H40 N7 O18 P3 S1 RESIDUE CAB 20 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 O4 O5 CONECT C3 4 C2 CA H3 H3A CONECT CA 4 C3 N C H4 CONECT N 3 CA H H2 CONECT O 1 C CONECT C 3 CA O OXT CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT O4 2 C2 H8 CONECT O5 2 C2 H9 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT CONECT H8 1 O4 CONECT H9 1 O5 END HET CAB 20 HETNAM CAB 4,4-dihydroxy-5-oxo-L-norvaline FORMUL CAB C5 H9 N1 O5 RESIDUE CAC 11 CONECT AS 4 O1 O2 C1 C2 CONECT O1 1 AS CONECT O2 1 AS CONECT C1 4 AS H11 H12 H13 CONECT C2 4 AS H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET CAC 11 HETSYN CAC dimethylarsinate HETNAM CAC CACODYLATE ION FORMUL CAC C2 H6 As1 O2 1- RESIDUE CAD 12 CONECT AS 4 C1 C2 O1 O2 CONECT C1 4 AS H11 H12 H13 CONECT C2 4 AS H21 H22 H23 CONECT O1 2 AS HO1 CONECT O2 1 AS CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO1 1 O1 END HET CAD 12 HETSYN CAD HYDROXYDIMETHYLARSINE OXIDE HETNAM CAD CACODYLIC ACID FORMUL CAD C2 H7 As1 O2 RESIDUE CAE 28 CONECT C1 4 C2 C6 C7 C10 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C4 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C1 H101 H102 H103 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CAE 28 HETNAM CAE CAMPHANE FORMUL CAE C10 H18 RESIDUE CAF 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT SG 2 CB AS CONECT AS 4 SG CE1 CE2 O1 CONECT CE1 4 AS HE11 HE12 HE13 CONECT CE2 4 AS HE21 HE22 HE23 CONECT O1 1 AS CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 END HET CAF 23 HETSYN CAF CYSTEIN-S-YL CACODYLATE HETNAM CAF S-DIMETHYLARSINOYL-CYSTEINE FORMUL CAF C5 H12 As1 N1 O3 S1 RESIDUE CAG 66 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG C' CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5B CONECT C5B 4 O5' C4B H5'1 H5'2 CONECT C4B 4 C5B O4' C3B H4B CONECT O4' 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B HO3 CONECT C2B 4 C3B O2' C1B H2' CONECT O2' 2 C2B HO2 CONECT C1B 4 O4' C2B N9 H1' CONECT N9 3 C1B C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C' 4 O3G CM' C1' H' CONECT CM' 4 C' HCM1 HCM2 HCM3 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' O'L O'M CONECT O'L 1 N2' CONECT O'M 1 N2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HOG2 1 O2G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3 1 O3' CONECT H2' 1 C2B CONECT HO2 1 O2' CONECT H1' 1 C1B CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H' 1 C' CONECT HCM1 1 CM' CONECT HCM2 1 CM' CONECT HCM3 1 CM' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET CAG 66 HETNAM CAG GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ES HETNAM 2 CAG TER] FORMUL CAG C18 H23 N6 O16 P3 RESIDUE CAH 28 CONECT C1 4 C2 C6 C7 C10 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C4 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C1 H101 H102 H103 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CAH 28 HETNAM CAH 5-EXO-HYDROXYCAMPHOR FORMUL CAH C10 H16 O2 RESIDUE CAI 126 CONECT C20 4 C21 C6 H201 H202 CONECT C21 3 C20 O21 H21 CONECT O21 1 C21 CONECT C1 3 C2 O1 O15 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O1A H5 CONECT C6 4 C20 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C22 H8 CONECT C9 3 C8 C10 O9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 C13 O12 H12 CONECT C13 4 C12 C14 O12 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C22 4 C8 H221 H222 H223 CONECT O1 1 C1 CONECT O9 1 C9 CONECT O12 2 C12 C13 CONECT O15 2 C1 C15 CONECT C1A 4 C2A O1A O5A HC1A CONECT C2A 4 C1A C3A O2A HC2A CONECT C3A 4 C2A C4A N3A HC3A CONECT C4A 4 C3A C5A O1B HC4A CONECT C5A 4 C4A C6A O5A HC5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C7A 4 N3A H7A1 H7A2 H7A3 CONECT O1A 2 C5 C1A CONECT O2A 2 C2A HO2A CONECT N3A 3 C3A C7A C8A CONECT O5A 2 C1A C5A CONECT O4 2 C4 C19 CONECT C1B 4 C2B O1B O5B HC1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B C7B O3B CONECT C4B 4 C3B C5B O4B HC4B CONECT C5B 4 C4B C6B O5B HC5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C7B 4 C3B H7B1 H7B2 H7B3 CONECT O1B 2 C4A C1B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT C1C 3 O4B C2C O1C CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C C5C HC3C CONECT C4C 4 C3C H4C1 H4C2 H4C3 CONECT C5C 4 C3C H5C1 H5C2 H5C3 CONECT O1C 1 C1C CONECT C17 3 C18 O3 O17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 O4 H191 H192 H193 CONECT O3 2 C3 C17 CONECT O17 1 C17 CONECT C8A 4 N3A H8A1 H8A2 H8A3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HC1A 1 C1A CONECT HC2A 1 C2A CONECT HC3A 1 C3A CONECT HC4A 1 C4A CONECT HC5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT HO2A 1 O2A CONECT HC1B 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT HC4B 1 C4B CONECT HC5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT HO3B 1 O3B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT HC3C 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H4C3 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H5C3 1 C5C CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A END HET CAI 126 HETNAM CAI CARBOMYCIN A FORMUL CAI C42 H67 N1 O16 RESIDUE CAJ 98 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' PAR CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PAX CONECT PAR 4 O3' OAS OAT OAU CONECT OAS 2 PAR HOAS CONECT OAT 2 PAR HOAT CONECT OAU 1 PAR CONECT PAX 4 O5' OAY OBN OBP CONECT OAY 2 PAX PAZ CONECT PAZ 4 OAY OBA OBM OBO CONECT OBA 2 PAZ CBB CONECT CBB 4 OBA CBC HBB HBBA CONECT CBC 4 CBB CBD CBQ CBR CONECT CBD 4 CBC CBE OCB HBD CONECT CBE 3 CBD NBF OBS CONECT NBF 3 CBE CBG HNBF CONECT CBG 4 NBF CBH HBG HBGA CONECT CBH 4 CBG CBI HBH HBHA CONECT CBI 3 CBH NBJ OBT CONECT NBJ 3 CBI CBK HNBJ CONECT CBK 4 NBJ CBL HBK HBKA CONECT CBL 4 CBK CBU HBL HBLA CONECT OBM 2 PAZ HOBM CONECT OBN 1 PAX CONECT OBO 1 PAZ CONECT OBP 2 PAX HOBP CONECT CBQ 4 CBC HBQ HBQA HBQB CONECT CBR 4 CBC HBR HBRA HBRB CONECT OBS 1 CBE CONECT OBT 1 CBI CONECT CBU 4 CBL CBV HBU HBUA CONECT CBV 4 CBU CBW HBV HBVA CONECT CBW 3 CBV OBX OBZ CONECT OBX 2 CBW CBY CONECT CBY 4 OBX CCA HBY HBYA CONECT OBZ 1 CBW CONECT CCA 4 CBY HCA HCAA HCAB CONECT OCB 2 CBD HOCB CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOAS 1 OAS CONECT HOAT 1 OAT CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBD 1 CBD CONECT HNBF 1 NBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HNBJ 1 NBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HOBM 1 OBM CONECT HOBP 1 OBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBQB 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBRB 1 CBR CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCAB 1 CCA CONECT HOCB 1 OCB END HET CAJ 98 HETNAM CAJ ethyl 5-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9- HETNAM 2 CAJ yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxida HETNAM 3 CAJ nyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl HETNAM 4 CAJ -2-oxidanyl-butanoyl]amino]propanoylamino]pentanoate FORMUL CAJ C26 H44 N7 O18 P3 RESIDUE CAK 31 CONECT OAN 1 PAM CONECT PAM 4 OAN OAO OAP OAL CONECT OAO 2 PAM HAO CONECT OAP 2 PAM HAP CONECT OAL 2 PAM CAK CONECT CAK 4 OAL CAF HAK1 HAK2 CONECT CAF 4 CAK CAA CAE HAF CONECT CAA 4 CAF OAG CAB HAA CONECT OAG 2 CAA HAG CONECT CAB 4 CAA OAH CAC HAB CONECT OAH 2 CAB HAH CONECT CAC 4 CAB OAI CAD HAC CONECT OAI 2 CAC HAI CONECT CAD 4 CAC OAJ CAE HAD CONECT OAJ 2 CAD HAJ CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT HAO 1 OAO CONECT HAP 1 OAP CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAG 1 OAG CONECT HAB 1 CAB CONECT HAH 1 OAH CONECT HAC 1 CAC CONECT HAI 1 OAI CONECT HAD 1 CAD CONECT HAJ 1 OAJ CONECT HAE1 1 CAE CONECT HAE2 1 CAE END HET CAK 31 HETSYN CAK [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL HETSYN 2 CAK PHOSPHORIC ACID HETNAM CAK [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL HETNAM 2 CAK DIHYDROGEN PHOSPHATE FORMUL CAK C7 H15 O8 P1 RESIDUE CAL 51 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH CA2 HM1 HM2 CONECT CA2 4 CM CB2 C HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 CD4 HG2 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CD4 4 CG2 HD41 HD42 HD43 CONECT C 3 CA2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HXT 1 OXT END HET CAL 51 HETNAM CAL 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID FORMUL CAL C16 H31 N1 O3 RESIDUE CAM 27 CONECT C1 4 C2 C6 C7 C10 CONECT C2 3 C1 O C3 CONECT O 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C4 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C1 H101 H102 H103 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CAM 27 HETNAM CAM CAMPHOR FORMUL CAM C10 H16 O1 RESIDUE CAN 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB OG HG1 HG2 CONECT OG 2 CG NZ CONECT NZ 3 OG HNZ1 HNZ2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HXT 1 OXT END HET CAN 19 HETNAM CAN CANALINE FORMUL CAN C4 H10 N2 O3 RESIDUE CAO 85 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P O1P CONECT O1P 2 S1P HOS1 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HOS1 1 O1P END HET CAO 85 HETNAM CAO OXIDIZED COENZYME A FORMUL CAO C21 H36 N7 O17 P3 S1 RESIDUE CAP 35 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 C O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT C 3 C2 O6 O7 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P2 CONECT O6 1 C CONECT O7 2 C HO7 CONECT P1 4 O1 O1P O2P O3P CONECT P2 4 O5 O4P O5P O6P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET CAP 35 HETNAM CAP 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE FORMUL CAP C6 H14 O13 P2 RESIDUE CAQ 14 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CAQ 14 HETSYN CAQ 1,2-DIHYDROXYBENZENE HETNAM CAQ CATECHOL FORMUL CAQ C6 H6 O2 RESIDUE CAR 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CAR 35 HETNAM CAR CYTOSINE ARABINOSE-5'-PHOSPHATE FORMUL CAR C9 H14 N3 O8 P1 RESIDUE CAS 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT SG 2 CB AS CONECT AS 3 SG CE1 CE2 CONECT CE1 4 AS HE11 HE12 HE13 CONECT CE2 4 AS HE21 HE22 HE23 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 END HET CAS 22 HETNAM CAS S-(DIMETHYLARSENIC)CYSTEINE FORMUL CAS C5 H12 As1 N1 O2 S1 RESIDUE CAT 50 CONECT C1 4 C2 NE1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT CA1 4 NE1 HA11 HA12 HA13 CONECT CB1 4 NE1 HB11 HB12 HB13 CONECT CC1 4 NE1 HC11 HC12 HC13 CONECT NE1 4 C1 CA1 CB1 CC1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HC11 1 CC1 CONECT HC12 1 CC1 CONECT HC13 1 CC1 END HET CAT 50 HETNAM CAT DODECANE-TRIMETHYLAMINE FORMUL CAT C15 H34 N1 1+ RESIDUE CAU 44 CONECT O17 2 C16 H17 CONECT C16 4 O17 C18 C15 H16 CONECT C18 4 C16 N19 H181 H182 CONECT N19 3 C18 C20 H191 CONECT C20 4 N19 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C15 4 C16 O14 H151 H152 CONECT O14 2 C15 C13 CONECT C13 3 O14 C12 C9 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C8 H10 CONECT C8 3 C10 C9 N7 CONECT C9 3 C13 C8 C4 CONECT N7 3 C8 C3 H7 CONECT C3 3 N7 C4 C2 CONECT C4 3 C9 C3 C5 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 H5 CONECT H17 1 O17 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 N19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7 1 N7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 END HET CAU 44 HETSYN CAU (S)-Carazolol HETNAM CAU (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2 HETNAM 2 CAU -ol FORMUL CAU C18 H22 N2 O2 RESIDUE CAV 49 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH CB1 HH CONECT OH 2 CH HO CONECT CB1 4 CH CA' OB1 HB1 CONECT CA' 4 CB1 CB' C HA' CONECT CB' 4 CA' CG1 CG2 HB' CONECT CG1 4 CB' HG11 HG12 HG13 CONECT CG2 4 CB' HG21 HG22 HG23 CONECT OB1 2 CB1 HOB1 CONECT C 3 CA' O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HB1 1 CB1 CONECT HA' 1 CA' CONECT HB' 1 CB' CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HOB1 1 OB1 CONECT HXT 1 OXT END HET CAV 49 HETNAM CAV 5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2-ISOPROPYL-HEXANOIC HETNAM 2 CAV ACID FORMUL CAV C15 H29 N1 O4 RESIDUE CAW 47 CONECT C9 3 C14 C10 H9 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C18 C11 CONECT C18 3 C12 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C11 H15 CONECT C11 3 C12 C15 C10 CONECT C10 3 C9 C11 C8 CONECT C8 3 C10 O8 N2 CONECT O8 1 C8 CONECT N2 3 C8 C7 H2 CONECT C7 3 N2 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 H1 CONECT C1 4 N1 O5 C2 HA CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HC CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HD CONECT C2 4 C1 C3 O2 HB CONECT O2 2 C2 H2A CONECT H9 1 C9 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H2 1 N2 CONECT H1 1 N1 CONECT HA 1 C1 CONECT HB 1 C2 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HC 1 O4 CONECT H3 1 C3 CONECT HD 1 O3 CONECT H2A 1 O2 END HET CAW 47 HETNAM CAW N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxida HETNAM 2 CAW nyl)oxan-2-yl]carbamoyl]naphthalene-1-carboxamide FORMUL CAW C18 H20 N2 O7 RESIDUE CAX 31 CONECT O3 2 C10 HO3 CONECT C10 4 O3 O2 C9 H10 CONECT O2 2 C10 HO2 CONECT C9 4 C10 C1 H91 H92 CONECT C1 4 C9 C2 C5 H1 CONECT C2 4 C1 C8 C7 C3 CONECT C8 4 C2 H81 H82 H83 CONECT C7 4 C2 H71 H72 H73 CONECT C3 4 C2 C6 C4 H3 CONECT C6 4 C3 H61 H62 H63 CONECT C4 3 C3 O1 C5 CONECT O1 1 C4 CONECT C5 4 C1 C4 H51 H52 CONECT HO3 1 O3 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H1 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 END HET CAX 31 HETSYN CAX (2S,4S)-ALPHA-CAMPHOLINIC ACID HETNAM CAX (2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENT HETNAM 2 CAX ANONE FORMUL CAX C10 H18 O3 RESIDUE CAY 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SD HB1 HB2 CONECT CG 4 SD CE HG1 HG2 CONECT SD 2 CB CG CONECT CE 3 CG OF1 OF2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OF1 1 CE CONECT OF2 2 CE HF2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT CONECT HF2 1 OF2 END HET CAY 20 HETNAM CAY CARBOXYMETHYLENECYSTEINE FORMUL CAY C5 H9 N1 O4 S1 RESIDUE CAZ 50 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 HC31 HC32 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4AO CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 HC6 CONECT C7 4 C6 C8 N10 HC7 CONECT C8 3 C7 O9 HC8 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10N CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 C19 C20 C21 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15C CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 H181 H182 CONECT N19 2 C14 C17 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C18 O2A O2B CONECT O2A 2 C21 H2AO CONECT O2B 1 C21 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3' CONECT HC32 1 C3' CONECT H4AO 1 O4A CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H10N 1 N10 CONECT H15C 1 C15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H2AO 1 O2A END HET CAZ 50 HETNAM CAZ ACYLATED CEFTAZIDIME FORMUL CAZ C17 H19 N5 O7 S2 RESIDUE CB0 6 CONECT BR1 1 C02 CONECT C02 3 BR1 C03 H02 CONECT C03 3 C02 BR4 H03 CONECT BR4 1 C03 CONECT H02 1 C02 CONECT H03 1 C03 END HET CB0 6 HETNAM CB0 CIS-DIBROMOETHENE FORMUL CB0 C2 H2 Br2 RESIDUE CB1 26 CONECT C 3 C1 C8 H1 CONECT C1 3 C C2 N CONECT C2 3 C1 C4 C3 CONECT C4 3 C2 C5 H41 CONECT C5 3 C4 C8 N6 CONECT C8 3 C C5 N3 CONECT N 3 C1 O1 O2 CONECT O1 1 N CONECT O2 1 N CONECT C3 3 C2 N1 O CONECT N1 3 C3 HN11 HN12 CONECT O 1 C3 CONECT N6 3 C5 C7 C9 CONECT C7 4 N6 C9 H71 H72 CONECT C9 4 N6 C7 H91 H92 CONECT N3 3 C8 O3 O4 CONECT O3 1 N3 CONECT O4 1 N3 CONECT H1 1 C CONECT H41 1 C4 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 END HET CB1 26 HETSYN CB1 CB1954 HETNAM CB1 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE FORMUL CB1 C9 H8 N4 O5 RESIDUE CB2 35 CONECT O3' 2 C3' HO3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P H2P CONECT OP3 2 P H3P CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 BR C4 CONECT BR 1 C5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT HO3' 1 O3' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H2P 1 OP2 CONECT H3P 1 OP3 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET CB2 35 HETSYN CB2 5-BROMO-CYTIDINEMONOPHOSPHATE HETNAM CB2 PHOSPHORIC ACID MONO-[5-(4-AMINO-5-BROMO-2-OXO-2H-PYRIM HETNAM 2 CB2 IDIN-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] E HETNAM 3 CB2 STER FORMUL CB2 C9 H13 Br1 N3 O8 P1 RESIDUE CB3 58 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 N1 C4A C8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 CP1 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N10 CP2 HP11 HP12 CONECT CP2 2 CP1 CP3 CONECT CP3 2 CP2 HP3 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HP3 1 CP3 END HET CB3 58 HETNAM CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID FORMUL CB3 C24 H23 N5 O6 RESIDUE CB4 37 CONECT B 3 OB1 OB2 C7 CONECT OB1 2 B HB1O CONECT OB2 2 B HB2O CONECT C7 4 B N10 HC71 HC72 CONECT N10 3 C7 C11 H10N CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 C19 C20 C21 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15C CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 H181 H182 CONECT N19 2 C14 C17 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C18 O2A O2B CONECT O2A 1 C21 CONECT O2B 2 C21 H2BO CONECT HB1O 1 OB1 CONECT HB2O 1 OB2 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H10N 1 N10 CONECT H15C 1 C15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H2BO 1 O2B END HET CB4 37 HETNAM CB4 PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)- HETNAM 2 CB4 4-THIAZOLEACETYL]AMINO]METHANEBORONATE FORMUL CB4 C10 H15 B1 N4 O6 S1 RESIDUE CB5 45 CONECT B25 4 B30 B26 C21 H25 CONECT H7 1 B7 CONECT H24 1 B24 CONECT H29 1 B29 CONECT H25 1 B25 CONECT H30 1 B30 CONECT H32 1 B32 CONECT H31 1 B31 CONECT H26 1 B26 CONECT H22 1 C22 CONECT H27 1 B27 CONECT H8 1 B8 CONECT H4 1 B4 CONECT H9 1 B9 CONECT H5 1 B5 CONECT H12 1 B12 CONECT H11 1 B11 CONECT H6 1 B6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H28 1 B28 CONECT H21 1 C21 CONECT H10 1 B10 END HET CB5 45 HETNAM CB5 COBALT BIS(1,2-DICARBOLLIDE) FORMUL CB5 C4 H22 B18 Co1 RESIDUE CB6 42 CONECT CAK 3 CAT CAS HAK CONECT CAT 3 CAK CAI CAU CONECT CAI 3 CAT CAH HAI CONECT CAH 3 CAI CAR CAA CONECT CAR 3 CAH CAJ HAR CONECT CAJ 3 CAR CAU HAJ CONECT CAU 3 CAT CAJ SAO CONECT SAO 2 CAU CAS CONECT CAS 3 CAK SAO CAL CONECT CAL 4 CAS OAN HAL1 HAL2 CONECT OAN 2 CAL CAQ CONECT CAQ 3 OAN CAG CAW CONECT CAG 3 CAQ CAX HAG CONECT CAX 4 CAG CAP OAF CAM CONECT CAP 3 CAX OAC OAB CONECT OAC 1 CAP CONECT OAB 2 CAP HAB CONECT OAF 2 CAX HAF CONECT CAM 4 CAX CAV HAM1 HAM2 CONECT CAV 4 CAM OAD CAW HAV CONECT OAD 2 CAV HAD CONECT CAW 4 CAQ CAV OAE HAW CONECT OAE 2 CAW HAE CONECT CAA 4 CAH HAA1 HAA2 HAA3 CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAR 1 CAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAG 1 CAG CONECT HAW 1 CAW CONECT HAF 1 OAF CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAB 1 OAB CONECT HAV 1 CAV CONECT HAD 1 OAD CONECT HAE 1 OAE END HET CB6 42 HETNAM CB6 (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophe HETNAM 2 CB6 n-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid FORMUL CB6 C17 H18 O6 S1 RESIDUE CB7 55 CONECT CAO 3 CBB CAZ HAO CONECT CBB 3 CAO CAK CBD CONECT CAK 3 CBB CAG HAK CONECT CAG 3 CAK SAU HAG CONECT SAU 2 CAG CBD CONECT CBD 3 CBB SAU CAM CONECT CAM 3 CBD CAI HAM CONECT CAI 3 CAM CAZ HAI CONECT CAZ 3 CAO CAI CAQ CONECT CAQ 4 CAZ CAW HAQ1 HAQ2 CONECT CAW 3 CAQ CBG CAX CONECT CBG 4 CAW CAV OAE CAR CONECT CAV 3 CBG OAB OAA CONECT OAB 1 CAV CONECT OAA 2 CAV HAA CONECT OAE 2 CBG HAE CONECT CAR 4 CBG CBE HAR1 HAR2 CONECT CBE 4 CAR OAC CBF HBE CONECT OAC 2 CBE HAC CONECT CBF 4 CBE OAD CAX HBF CONECT OAD 2 CBF HAD CONECT CAX 3 CAW CBF OAS CONECT OAS 2 CAX CAP CONECT CAP 4 OAS CAY HAP1 HAP2 CONECT CAY 3 CAP CAN CAH CONECT CAN 3 CAY CBA HAN CONECT CBA 3 CAN CAJ CBC CONECT CAJ 3 CBA CAF HAJ CONECT CAF 3 CAJ SAT HAF CONECT SAT 2 CAF CBC CONECT CBC 3 CBA SAT CAL CONECT CAL 3 CBC CAH HAL CONECT CAH 3 CAY CAL HAH CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAE 1 OAE CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAA 1 OAA CONECT HBE 1 CBE CONECT HAC 1 OAC CONECT HBF 1 CBF CONECT HAD 1 OAD CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN 1 CAN CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAL 1 CAL END HET CB7 55 HETNAM CB7 (1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b] HETNAM 2 CB7 THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-C HETNAM 3 CB7 ARBOXYLATE FORMUL CB7 C25 H22 O6 S2 RESIDUE CB8 49 CONECT CAV 3 CBB CAU OAQ CONECT CBB 4 CAV OAD CBA HBB CONECT OAD 2 CBB HAD CONECT CBA 4 CBB OAC CAP HBA CONECT OAC 2 CBA HAC CONECT CAP 4 CBA CBC HAP1 HAP2 CONECT CBC 4 CAP CAT OAE CAU CONECT CAT 3 CBC OAB OAA CONECT OAB 2 CAT HAB CONECT OAA 1 CAT CONECT OAE 2 CBC HAE CONECT CAU 3 CAV CBC CAO CONECT CAM 3 CAY CAX HAM CONECT CAY 3 CAM CAK CAZ CONECT CAK 3 CAY CAF HAK CONECT CAF 3 CAK CAG HAF CONECT CAG 3 CAF CAL HAG CONECT CAL 3 CAG CAZ HAL CONECT CAZ 3 CAY CAL SAS CONECT SAS 2 CAZ CAX CONECT CAX 3 CAM SAS CAN CONECT CAN 4 CAX OAQ HAN1 HAN2 CONECT OAQ 2 CAV CAN CONECT CAO 4 CAU CAW HAO1 HAO2 CONECT CAW 3 CAO CAJ SAR CONECT CAJ 3 CAW CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH SAR HAI CONECT SAR 2 CAW CAI CONECT HBB 1 CBB CONECT HAD 1 OAD CONECT HBA 1 CBA CONECT HAC 1 OAC CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAE 1 OAE CONECT HAB 1 OAB CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI END HET CB8 49 HETNAM CB8 (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHY HETNAM 2 CB8 DROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE FORMUL CB8 C21 H20 O6 S2 RESIDUE CB9 46 CONECT C 3 O CA H CONECT N 3 CA CAT HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA NAP SAQ HB CONECT CAA 4 CAZ HAA HAAA HAAB CONECT CAB 4 CAZ HAB HABA HABB CONECT OAD 1 CAR CONECT OAE 1 CAS CONECT OAF 1 CAT CONECT OAG 2 CAR HOAG CONECT OAH 2 CAS HOAH CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAM HAK CONECT CAL 3 CAJ CAN HAL CONECT CAM 3 CAK CAU HAM CONECT CAN 3 CAL CAU HAN CONECT NAP 3 CB CAX HNAP CONECT SAQ 2 CB CAZ CONECT CAR 3 OAD OAG CAX CONECT CAS 3 OAE OAH CAY CONECT CAT 3 N OAF CAY CONECT CAU 3 CAM CAN CAY CONECT CAX 4 NAP CAR CAZ HAX CONECT CAY 4 CAS CAT CAU HAY CONECT CAZ 4 CAA CAB SAQ CAX CONECT H 1 C CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HNAP 1 NAP CONECT HAX 1 CAX CONECT HAY 1 CAY END HET CB9 46 HETSYN CB9 Bound form of Carbenicillin HETNAM CB9 (2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino HETNAM 2 CB9 }-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxyli HETNAM 3 CB9 c acid FORMUL CB9 C17 H20 N2 O6 S1 RESIDUE CBA 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT C6 3 N1 C5 H6 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 C5A P CONECT N 3 C4A CA HN CONECT CA 4 N OA CB C CONECT OA 2 CA HOA CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT C 3 CA O OT CONECT O 1 C CONECT OT 2 C HOT CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN 1 N CONECT HOA 1 OA CONECT HB 1 CB CONECT HOB 1 OB CONECT HOT 1 OT CONECT HOD2 1 OD2 END HET CBA 43 HETNAM CBA N-PYRIDOXYL-2,3-DIHYDROXYASPARTIC ACID-5-MONOPHOSPHATE FORMUL CBA C12 H17 N2 O11 P1 RESIDUE CBB 63 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C3 C8 C10 CONECT C8 3 N7 C9 C31 CONECT C9 3 C4 C8 HC9 CONECT C10 4 N7 C11 H101 H102 CONECT C11 3 C10 C14 C18 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H16 H161 CONECT C17 4 C16 C18 C19 H17 CONECT C18 3 C11 C17 H118 CONECT C19 3 C17 N20 N21 CONECT N20 3 C19 H201 H202 CONECT N21 2 C19 H21 CONECT C31 3 C8 O32 O49 CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 H331 H332 CONECT C34 4 C33 C37 C41 H334 CONECT C37 4 C34 C38 H37 H371 CONECT C38 4 C37 C39 H38 H381 CONECT C39 4 C38 C40 H39 H391 CONECT C40 4 C39 C41 C42 H40 CONECT C41 4 C34 C40 H411 H412 CONECT C42 3 C40 N43 N44 CONECT N43 3 C42 H431 H432 CONECT N44 2 C42 H44 CONECT O49 1 C31 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H161 1 C16 CONECT H17 1 C17 CONECT H118 1 C18 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H21 1 N21 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H334 1 C34 CONECT H37 1 C37 CONECT H371 1 C37 CONECT H38 1 C38 CONECT H381 1 C38 CONECT H39 1 C39 CONECT H391 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H44 1 N44 END HET CBB 63 HETNAM CBB 1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID HETNAM 2 CBB 3-CARBAMIMIDOYL-BENZYLESTER FORMUL CBB C25 H31 N5 O2 RESIDUE CBC 37 CONECT F49 1 C46 CONECT C46 4 F49 F50 F51 C41 CONECT F50 1 C46 CONECT F51 1 C46 CONECT C41 3 C46 C42 C40 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C40 H45 CONECT C40 3 C41 C45 S1 CONECT S1 4 C40 O38 O39 N33 CONECT O38 1 S1 CONECT O39 1 S1 CONECT N33 3 S1 N32 H33 CONECT N32 3 N33 C39 H32 CONECT C39 3 N32 O37 C54 CONECT O37 1 C39 CONECT C54 3 C39 C53 O40 CONECT C53 3 C54 C50 H53 CONECT O40 2 C54 C51 CONECT C51 3 O40 C50 C52 CONECT C50 3 C53 C51 C49 CONECT C49 3 C50 C48 H49 CONECT C52 3 C51 C47 H52 CONECT C47 3 C52 C48 H47 CONECT C48 3 C49 C47 CL1 CONECT CL1 1 C48 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H33 1 N33 CONECT H32 1 N32 CONECT H53 1 C53 CONECT H49 1 C49 CONECT H52 1 C52 CONECT H47 1 C47 END HET CBC 37 HETNAM CBC N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)B HETNAM 2 CBC ENZENESULFONOHYDRAZIDE FORMUL CBC C16 H10 Cl1 F3 N2 O4 S1 RESIDUE CBD 71 CONECT C1 3 SA C2 C14 CONECT SA 4 C1 O1A O2A O3A CONECT O1A 1 SA CONECT O2A 1 SA CONECT O3A 2 SA HOA3 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C3 C11 C13 CONECT C13 3 C12 C14 NB CONECT C14 3 C1 C13 H14 CONECT NB 3 C13 CB5 HNB CONECT CB1 3 SB CB2 CB6 CONECT SB 4 CB1 O1B O2B O3B CONECT O1B 1 SB CONECT O2B 1 SB CONECT O3B 2 SB HOB3 CONECT CB2 3 CB1 CB3 NC CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 NB CB4 CB6 CONECT CB6 3 CB1 CB5 HB6 CONECT NC 3 CB2 CC6 HNC CONECT NC1 2 CC2 CC6 CONECT CC2 3 NC1 CL NC3 CONECT CL 1 CC2 CONECT NC3 2 CC2 CC4 CONECT CC4 3 NC3 NC5 ND CONECT NC5 2 CC4 CC6 CONECT CC6 3 NC NC1 NC5 CONECT ND 3 CC4 CD2 HND CONECT CD1 3 SD CD2 CD6 CONECT SD 4 CD1 O1D O2D O3D CONECT O1D 1 SD CONECT O2D 1 SD CONECT O3D 2 SD HOD3 CONECT CD2 3 ND CD1 CD3 CONECT CD3 3 CD2 CD4 HD3 CONECT CD4 3 CD3 CD5 HD4 CONECT CD5 3 CD4 CD6 HD5 CONECT CD6 3 CD1 CD5 HD6 CONECT HOA3 1 O3A CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT HNB 1 NB CONECT HOB3 1 O3B CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HNC 1 NC CONECT HND 1 ND CONECT HOD3 1 O3D CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HD5 1 CD5 CONECT HD6 1 CD6 END HET CBD 71 HETNAM CBD CIBACRON BLUE FORMUL CBD C29 H20 Cl1 N7 O11 S3 RESIDUE CBE 29 CONECT C1 4 C2 H11 H12A H13A CONECT C2 3 C1 C3 O7 CONECT C3 3 C2 S4 C8 CONECT S4 2 C3 C5 CONECT C5 4 S4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C2 C6 CONECT C8 3 C3 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET CBE 29 HETSYN CBE 5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID; CARBO HETSYN 2 CBE XIN; CBX HETNAM CBE 2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMI HETNAM 2 CBE DE FORMUL CBE C12 H13 N1 O2 S1 RESIDUE CBF 28 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C7 C2 CONECT O1 2 C1 HO1 CONECT C7 3 C1 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 HN11 HN12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET CBF 28 HETNAM CBF C-(1-HYDROGYL-BETA-D-GLUCOPYRANOSYL) FORMAMIDE FORMUL CBF C7 H13 N1 O7 RESIDUE CBG 10 CONECT C1 3 O1 C2 H11 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET CBG 10 HETNAM CBG PROPANAL FORMUL CBG C3 H6 O1 RESIDUE CBH 32 CONECT O11 2 C12 H11 CONECT C12 3 O11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 N15 C16 H14 CONECT N15 3 C14 H151 H152 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 S18 H171 H172 CONECT S18 2 C17 C19 CONECT C19 4 S18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H102 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 O25 O24 CONECT O25 1 C23 CONECT O24 2 C23 H24 CONECT H11 1 O11 CONECT H14 1 C14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H102 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 O24 END HET CBH 32 HETNAM CBH S-(D-CARBOXYBUTYL)-L-HOMOCYSTEINE FORMUL CBH C9 H17 N1 O4 S1 RESIDUE CBI 45 CONECT C1 4 C2 O5 O4' H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1 C4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET CBI 45 HETNAM CBI CELLOBIOSE FORMUL CBI C12 H22 O11 RESIDUE CBJ 38 CONECT O1 1 C2 CONECT C2 3 O1 C3 N12 CONECT C3 3 C2 O4 C5 CONECT O4 1 C3 CONECT C5 3 C3 C6 C11 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 BR8 C9 CONECT BR8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 N12 CONECT N12 3 C2 C11 C13 CONECT C13 4 N12 C14 H13 H13A CONECT C14 3 C13 C15 C23 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O18 C22 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H19 H19A CONECT C20 4 C19 O21 H20 H20A CONECT O21 2 C20 C22 CONECT C22 3 C17 O21 C23 CONECT C23 3 C14 C22 C24 CONECT C24 3 C23 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 HO26 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO26 1 O26 END HET CBJ 38 HETNAM CBJ 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl] HETNAM 2 CBJ -2,3-dihydro-1,4-benzodioxine-5-carboxylic acid FORMUL CBJ C18 H12 Br1 N1 O6 RESIDUE CBK 45 CONECT C1 4 C2 O5 O4' H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C1' 4 O1' C2' O5' H1' CONECT O1' 2 C1' HO1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1 C4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT HO1' 1 O1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET CBK 45 HETNAM CBK 4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose FORMUL CBK C12 H22 O11 RESIDUE CBL 38 CONECT C1 3 C2 C6 N11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 O18 O19 CONECT N11 3 C1 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 CL14 H131 H132 CONECT CL14 1 C13 CONECT C15 4 N11 C16 H151 H152 CONECT C16 4 C15 CL17 H161 H162 CONECT CL17 1 C16 CONECT O18 1 C10 CONECT O19 2 C10 HO9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO9 1 O19 END HET CBL 38 HETNAM CBL CHLORAMBUCIL FORMUL CBL C14 H19 Cl2 N1 O2 RESIDUE CBM 8 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 H21 H22 H23 CONECT O1 1 C1 CONECT O2 2 C1 HO1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO1 1 O2 END HET CBM 8 HETNAM CBM CARBOXYMETHYL GROUP FORMUL CBM C2 H4 O2 RESIDUE CBN 86 CONECT C7 4 O1 H71 H72 H73 CONECT C8 4 C24 H81 H82 H83 CONECT C12 4 C24 H121 H122 H123 CONECT C13 4 C21 C24 O1 H13 CONECT C21 4 C13 C22 O2 H21 CONECT C22 4 C21 C23 O11 H22 CONECT C23 4 C22 O3 O4 H23 CONECT C24 4 C8 C12 C13 O3 CONECT CL1 1 C28 CONECT C27 3 C28 C35 O4 CONECT C28 3 CL1 C27 C4 CONECT C4 3 C28 C32 O6 CONECT C11 3 C31 O6 O7 CONECT C31 3 C11 C9 N1 CONECT C9 3 C31 C32 O5 CONECT C32 3 C4 C9 C33 CONECT C33 3 C32 C35 H33 CONECT C35 3 C27 C33 H35 CONECT C14 3 C15 N1 O8 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C25 CONECT C18 3 C17 C19 O9 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C25 4 C17 C26 H251 H252 CONECT C26 3 C25 C29 H26 CONECT C29 3 C26 C30 C34 CONECT C30 4 C29 H301 H302 H303 CONECT C34 4 C29 H341 H342 H343 CONECT N1 3 C31 C14 HN1 CONECT O1 2 C7 C13 CONECT O2 2 C21 C10 CONECT O3 2 C23 C24 CONECT O4 2 C23 C27 CONECT O5 2 C9 H5 CONECT O6 2 C4 C11 CONECT O7 1 C11 CONECT O8 1 C14 CONECT O9 2 C18 H9 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N2 C10 CONECT N2 3 C3 C5 HN2 CONECT C5 3 C1 N2 C6 CONECT C6 4 C5 H61 H62 H63 CONECT C10 3 O2 C3 O10 CONECT O10 1 C10 CONECT O11 2 C22 H11 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT HN1 1 N1 CONECT H5 1 O5 CONECT H9 1 O9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H11 1 O11 END HET CBN 86 HETNAM CBN CLOROBIOCIN FORMUL CBN C35 H37 Cl1 N2 O11 RESIDUE CBO 91 CONECT C1 4 C2 C10 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C24 C25 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 C26 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 3 C9 C12 O11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C8 C13 C15 C27 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C23 C28 CONECT C18 4 C13 C17 C20 H18 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 C33 C34 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C17 C22 H231 H232 CONECT C24 4 C4 H241 H242 H243 CONECT C25 4 C4 H251 H252 H253 CONECT C26 4 C8 H261 H262 H263 CONECT C27 4 C14 H271 H272 H273 CONECT C28 4 C17 H281 H282 H283 CONECT C29 3 C30 O3 O29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O32 O33 CONECT C33 3 C21 O34 O35 CONECT C34 4 C21 H341 H342 H343 CONECT O3 2 C3 C29 CONECT O11 1 C11 CONECT O29 1 C29 CONECT O32 1 C32 CONECT O33 2 C32 H33 CONECT O34 1 C33 CONECT O35 2 C33 H35 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H33 1 O33 CONECT H35 1 O35 END HET CBO 91 HETNAM CBO CARBENOXOLONE FORMUL CBO C34 H50 O7 RESIDUE CBP 48 CONECT O1 2 N2 HO1I CONECT N2 3 O1 C3 HN21 CONECT C3 3 N2 O4 C5 CONECT O4 1 C3 CONECT C5 4 C3 C6 HC51 HC52 CONECT C6 4 C5 C7 C11 S12 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 O9 HC81 HC82 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C6 C10 H111 H112 CONECT S12 4 C6 O13 O14 C15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C15 3 S12 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT O21 2 C18 C22 CONECT C22 3 O21 C23 C27 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 CL28 CONECT C26 3 C25 C27 H261 CONECT C27 3 C22 C26 H271 CONECT CL28 1 C25 CONECT HO1I 1 O1 CONECT HN21 1 N2 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H271 1 C27 END HET CBP 48 HETNAM CBP 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO- HETNAM 2 CBP PYRAN-4-YL}-N-HYDROXY-ACETAMIDE FORMUL CBP C19 H20 Cl1 N1 O6 S1 RESIDUE CBQ 26 CONECT O1 2 P1 HO1 CONECT P1 4 O1 O2 O3 C1 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT C1 4 P1 N1 P2 H1 CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 N2 C6 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 H6 CONECT P2 4 C1 O4 O5 O6 CONECT O4 1 P2 CONECT O5 2 P2 HO5 CONECT O6 2 P2 HO6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET CBQ 26 HETSYN CBQ [{(5-CHLORO-2-PYRIDINYL)AMINO} METHYLENE]-1,1-BISPHOSPH HETSYN 2 CBQ ONATE HETNAM CBQ [(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHO HETNAM 2 CBQ NIC ACID FORMUL CBQ C6 H9 Cl1 N2 O6 P2 RESIDUE CBR 34 CONECT BR 1 C5 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 BR C6 C4 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET CBR 34 HETNAM CBR 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL CBR C9 H13 Br1 N3 O7 P1 RESIDUE CBS 57 CONECT C1A 4 C2A O1A O5A H1A CONECT C2A 4 C1A C3A N2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H61A H62A CONECT C7A 3 C8A N2A O7A CONECT C8A 4 C7A H81A H82A H83A CONECT N2A 3 C2A C7A HN2A CONECT O1A 2 C1A C4B CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A HO4A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT O7A 1 C7A CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B N2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 O1A C3B C5B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H61B H62B CONECT C7B 3 C8B N2B O7B CONECT C8B 4 C7B H81B H82B H83B CONECT N2B 3 C2B C7B HN2B CONECT O1B 2 C1B HO1B CONECT O3B 2 C3B HO3B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT O7B 1 C7B CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H61A 1 C6A CONECT H62A 1 C6A CONECT H81A 1 C8A CONECT H82A 1 C8A CONECT H83A 1 C8A CONECT HN2A 1 N2A CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H61B 1 C6B CONECT H62B 1 C6B CONECT H81B 1 C8B CONECT H82B 1 C8B CONECT H83B 1 C8B CONECT HN2B 1 N2B CONECT HO1B 1 O1B CONECT HO3B 1 O3B CONECT HO6B 1 O6B END HET CBS 57 HETNAM CBS DI(N-ACETYL-D-GLUCOSAMINE) FORMUL CBS C16 H28 N2 O11 RESIDUE CBT 35 CONECT CL3 1 C29 CONECT C29 3 CL3 C28 C27 CONECT C28 3 C29 C26 H28 CONECT C26 3 C28 C22 H26 CONECT C27 3 C29 C25 H27 CONECT C25 3 C27 C22 H25 CONECT C22 3 C26 C25 C17 CONECT C17 4 C22 N13 H171 H172 CONECT N13 3 C17 C16 C1 CONECT C16 3 N13 N18 N19 CONECT N18 2 C16 N20 CONECT N20 3 N18 N21 H20 CONECT N21 2 N20 N19 CONECT N19 2 C16 N21 CONECT C1 4 N13 C2 H11 H12 CONECT C2 3 C1 C3 C4 CONECT C3 3 C2 C5 H3 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 CL8 C6 CONECT CL8 1 C7 CONECT C6 3 C7 C4 H6 CONECT C4 3 C2 C6 H4 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 N20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 END HET CBT 35 HETNAM CBT N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE FORMUL CBT C15 H13 Cl2 N5 RESIDUE CBU 24 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 OXT H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 HA CONECT O2 2 C2 HB CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O6 2 C6 HE CONECT OXT 2 C5 HOT CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT HA 1 O1 CONECT H3 1 C3 CONECT HB 1 O2 CONECT H4 1 C4 CONECT HC 1 O3 CONECT H5 1 C5 CONECT HD 1 O4 CONECT HOT 1 OXT CONECT HE 1 O6 END HET CBU 24 HETNAM CBU (1R,2R,3S,4S,5S,6S)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL FORMUL CBU C6 H12 O6 RESIDUE CBV 35 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT BR 1 C5 CONECT HO3P 1 O3P CONECT HO1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H6 1 C6 END HET CBV 35 HETNAM CBV 5-BROMOCYTIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL CBV C9 H13 Br1 N3 O8 P1 RESIDUE CBW 80 CONECT C1 4 C2 C10 H11C H12C CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C24 C25 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 C14 C26 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 3 C9 C12 O11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C8 C13 C15 C27 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C23 C28 CONECT C18 4 C13 C17 C20 H18 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 C33 C34 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C17 C22 H231 H232 CONECT C24 4 C4 H241 H242 H243 CONECT C25 4 C4 H251 H252 H253 CONECT C26 4 C8 H261 H262 H263 CONECT C27 4 C14 H271 H272 H273 CONECT C28 4 C17 H281 H282 H283 CONECT C33 3 C21 O34 O35 CONECT C34 4 C21 H341 H342 H343 CONECT O3 2 C3 HA CONECT O11 1 C11 CONECT O34 1 C33 CONECT O35 2 C33 H35 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H5 1 C5 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H9 1 C9 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H35 1 O35 END HET CBW 80 HETNAM CBW (3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC HETNAM 2 CBW ACID FORMUL CBW C30 H46 O4 RESIDUE CBX 5 CONECT C 3 O1 O2 H CONECT O1 1 C CONECT O2 2 C HO2 CONECT H 1 C CONECT HO2 1 O2 END HET CBX 5 HETNAM CBX CARBOXY GROUP FORMUL CBX C1 H2 O2 RESIDUE CBY 140 CONECT N59 3 C57 C71 HN59 CONECT C57 3 N59 O58 C56 CONECT O58 1 C57 CONECT C56 4 C57 C55 H56 H56A CONECT C55 4 C56 C17 H55 H55A CONECT C17 4 C55 C54 C18 C16 CONECT C54 4 C17 H54 H54A H54B CONECT C18 4 C17 C19 C60 H18 CONECT C19 4 C18 N24 C1 H19 CONECT C60 4 C18 C61 H60 H60A CONECT C61 3 C60 N62 O63 CONECT N62 3 C61 HN62 HN6A CONECT O63 1 C61 CONECT C16 3 C17 N24 C15 CONECT N24 3 C19 C16 CO CONECT C15 3 C16 C53 C14 CONECT C53 4 C15 H53 H53A H53B CONECT C14 3 C15 C13 N23 CONECT C13 4 C14 C48 C12 H13 CONECT C48 4 C13 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 3 C49 N52 O51 CONECT N52 3 C50 HN52 HN5B CONECT O51 1 C50 CONECT C12 4 C13 C46 C47 C11 CONECT C46 4 C12 H46 H46A H46B CONECT C47 4 C12 H47 H47A H47B CONECT C11 3 C12 N23 C10 CONECT N23 3 C14 C11 CO CONECT C10 3 C11 C9 H311 CONECT C9 3 C10 C8 N22 CONECT C8 4 C9 C41 C7 H8 CONECT C41 4 C8 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 N45 O44 CONECT N45 3 C43 HN45 HN4A CONECT O44 1 C43 CONECT C7 4 C8 C36 C37 C6 CONECT C36 4 C7 H36 H36A H36B CONECT C37 4 C7 C38 H37 H37A CONECT C38 3 C37 N40 O39 CONECT N40 3 C38 HN40 HN4B CONECT O39 1 C38 CONECT C6 3 C7 N22 C5 CONECT N22 3 C9 C6 CO CONECT C5 3 C6 C35 C4 CONECT C35 4 C5 H35 H35A H35B CONECT C4 3 C5 C3 N21 CONECT C3 4 C4 C30 C2 H3 CONECT C30 4 C3 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 3 C31 N33 O34 CONECT N33 3 C32 HN33 HN3A CONECT O34 1 C32 CONECT C2 4 C3 C25 C1 C26 CONECT C25 4 C2 H25 H25A H25B CONECT C1 4 C19 C2 C20 N21 CONECT C20 4 C1 H20 H20A H20B CONECT N21 3 C4 C1 CO CONECT CO 4 N24 N23 N22 N21 CONECT C26 4 C2 C27 H26 H26A CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 HN29 HN2A CONECT C71 4 N59 C72 H67 H68 CONECT C72 4 C71 C73 O8 H69 CONECT C73 4 C72 H70 H71 H72 CONECT O8 2 C72 H73 CONECT HN59 1 N59 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT HN62 1 N62 CONECT HN6A 1 N62 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H13 1 C13 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT HN52 1 N52 CONECT HN5B 1 N52 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H311 1 C10 CONECT H8 1 C8 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HN45 1 N45 CONECT HN4A 1 N45 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HN40 1 N40 CONECT HN4B 1 N40 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H3 1 C3 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT H67 1 C71 CONECT H68 1 C71 CONECT H69 1 C72 CONECT H70 1 C73 CONECT H71 1 C73 CONECT H72 1 C73 CONECT H73 1 O8 END HET CBY 140 HETNAM CBY COB(II)INAMIDE FORMUL CBY C48 H72 Co1 N11 O8 1+ RESIDUE CBZ 18 CONECT C 3 O1 O2 H CONECT O1 1 C CONECT O2 2 C C1' CONECT C1' 4 O2 C1 H1'1 H1'2 CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H 1 C CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CBZ 18 HETNAM CBZ CARBOBENZOXY GROUP FORMUL CBZ C8 H8 O2 RESIDUE CC0 81 CONECT P1 4 OR1 OR2 O10 C8 CONECT OR1 2 P1 HR1 CONECT OR2 1 P1 CONECT O10 2 P1 H10 CONECT C1 4 N1 C11 C14 HC11 CONECT N1 3 C1 C3 HN11 CONECT C0 4 C3 N2 C4 HC01 CONECT C3 3 N1 C0 O2 CONECT O2 1 C3 CONECT N2 3 C0 C12 HN21 CONECT C4 4 C0 C5 HC41 HC42 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C8 HC61 CONECT C7 3 C5 C9 HC71 CONECT C8 3 P1 C6 C10 CONECT C9 3 C7 C10 HC91 CONECT C10 3 C8 C9 O3 CONECT O3 2 C10 C28 CONECT C11 4 C1 H111 H112 H113 CONECT C12 3 N2 C13 O4 CONECT C13 4 C12 H131 H132 H133 CONECT O4 1 C12 CONECT O5 2 C17 C20 CONECT C14 3 C1 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 C27 CONECT C17 3 O5 C16 C18 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C20 4 O5 C21 H201 H202 CONECT C21 4 C20 C22 C26 H211 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C21 C25 H261 H262 CONECT C27 3 C16 N3 O6 CONECT N3 3 C27 HN31 HN32 CONECT O6 1 C27 CONECT C28 4 O3 C29 H281 H282 CONECT C29 3 C28 O7 O8 CONECT O7 1 C29 CONECT O8 2 C29 HXT CONECT HR1 1 OR1 CONECT H10 1 O10 CONECT HC11 1 C1 CONECT HN11 1 N1 CONECT HC01 1 C0 CONECT HN21 1 N2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC61 1 C6 CONECT HC71 1 C7 CONECT HC91 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HXT 1 O8 END HET CC0 81 HETNAM CC0 (4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXY HETNAM 2 CC0 -PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-PHOSPHONO-PHENOXY)-AC HETNAM 3 CC0 ETIC ACID FORMUL CC0 C29 H38 N3 O10 P1 RESIDUE CC1 86 CONECT C1 4 N1 C11 C14 HC11 CONECT N1 3 C1 C2 HN11 CONECT C2 3 N1 CO O3 CONECT CO 4 C2 N2 C4 HCO1 CONECT N2 3 CO C12 HN21 CONECT C12 3 N2 C13 O4 CONECT C13 4 C12 H131 H132 H133 CONECT O4 1 C12 CONECT C4 4 CO C5 HC41 HC42 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C8 HC61 CONECT C8 3 C6 P2 C10 CONECT P2 4 C8 OR1 OR2 OR3 CONECT OR1 2 P2 HR11 CONECT OR2 1 P2 CONECT OR3 2 P2 HR31 CONECT C10 3 C8 P1 C9 CONECT P1 4 C10 OR4 OR5 OR6 CONECT OR4 2 P1 HR41 CONECT OR5 2 P1 HR51 CONECT OR6 1 P1 CONECT C9 3 C10 C7 HC91 CONECT C7 3 C5 C9 HC71 CONECT O3 1 C2 CONECT C11 4 C1 C30 H111 H112 CONECT C30 4 C11 C28 H301 H302 CONECT C28 4 C30 C31 H281 H282 CONECT C31 4 C28 C19 H311 H312 CONECT C19 3 C31 C18 C14 CONECT C18 3 C19 C17 H181 CONECT C17 3 C18 O5 C16 CONECT O5 2 C17 C20 CONECT C20 4 O5 C21 H201 H202 CONECT C21 4 C20 C22 C26 H211 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C21 C25 H261 H262 CONECT C16 3 C17 C15 C27 CONECT C15 3 C16 C14 H151 CONECT C14 3 C1 C19 C15 CONECT C27 3 C16 N3 O6 CONECT N3 3 C27 HN31 HN32 CONECT O6 1 C27 CONECT HC11 1 C1 CONECT HN11 1 N1 CONECT HCO1 1 CO CONECT HN21 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC61 1 C6 CONECT HR11 1 OR1 CONECT HR31 1 OR3 CONECT HR41 1 OR4 CONECT HR51 1 OR5 CONECT HC91 1 C9 CONECT HC71 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H151 1 C15 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET CC1 86 HETNAM CC1 {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6, HETNAM 2 CC1 7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHY HETNAM 3 CC1 L]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID FORMUL CC1 C30 H41 N3 O10 P2 RESIDUE CC2 43 CONECT C1 3 C2 C6 C11 CONECT O1 2 C10 HO1 CONECT C2 3 C1 C3 H2 CONECT O2 2 C3 C8 CONECT C3 3 C2 O2 C4 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C12 CONECT O7 1 C8 CONECT C8 3 O2 O7 C9 CONECT C9 3 C8 C10 C13 CONECT C10 3 O1 C4 C9 CONECT C11 4 C1 H11 H11A H11B CONECT C12 4 C6 H12 H12A H12B CONECT C13 4 C9 C14 H13 H13A CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 C23 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C15 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C16 C22 H23 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET CC2 43 HETNAM CC2 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)-2H-chr HETNAM 2 CC2 omen-2-one FORMUL CC2 C22 H18 O3 RESIDUE CC3 48 CONECT O27 1 C26 CONECT C26 3 O27 C28 N25 CONECT C28 4 C26 C30 C29 H28 CONECT C30 4 C28 C29 H301 H302 CONECT C29 4 C28 C30 H291 H292 CONECT N25 3 C26 C21 HN25 CONECT C21 3 N25 C20 C22 CONECT C20 3 C21 C19 H20 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C19 H24 CONECT C19 3 C20 C24 N18 CONECT N18 3 C19 C16 HN18 CONECT C16 3 N18 N15 N17 CONECT N15 2 C16 C14 CONECT C14 3 N15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT N17 2 C16 C12 CONECT C12 3 C13 N17 N11 CONECT N11 3 C12 C1 HN11 CONECT C1 3 N11 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C7 C4 CONECT C7 4 C5 F10 F9 F8 CONECT F10 1 C7 CONECT F9 1 C7 CONECT F8 1 C7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN25 1 N25 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN18 1 N18 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN11 1 N11 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET CC3 48 HETNAM CC3 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2- HETNAM 2 CC3 YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE FORMUL CC3 C21 H18 F3 N5 O1 RESIDUE CC4 13 CONECT C4 3 O1 C2 OXT CONECT O1 1 C4 CONECT C2 3 C4 C3 C1 CONECT C3 3 C2 H31C H32C CONECT C1 4 C2 SE H11C H12C CONECT SE 2 C1 HSE CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HSE 1 SE CONECT OXT 2 C4 HXT CONECT HXT 1 OXT END HET CC4 13 HETNAM CC4 2-(SELANYLMETHYL)PROP-2-ENOIC ACID FORMUL CC4 C4 H6 O2 Se1 RESIDUE CC5 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 CONECT N9 3 C4 C8 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' H4'1 H4'2 CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HA CONECT O3' 2 C3' HB CONECT H2 1 C2 CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HA 1 O2' CONECT HB 1 O3' END HET CC5 28 HETNAM CC5 BETA-D-ERYTHROFURANOSYL-ADENOSINE FORMUL CC5 C9 H11 N5 O3 RESIDUE CC7 32 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P CONECT P 4 O5' O2P O1P O3' CONECT O2P 2 P HO2P CONECT O1P 1 P CONECT O3' 2 P C3' CONECT C3' 4 C4' O3' C2' H3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET CC7 32 HETNAM CC7 4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetr HETNAM 2 CC7 ahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimi HETNAM 3 CC7 din-2(1H)-one FORMUL CC7 C9 H12 N3 O7 P1 RESIDUE CC8 15 CONECT O1 1 C4 CONECT C4 3 O1 C2 OXT CONECT C2 4 C4 C1 C3 H2 CONECT C1 4 C2 S H11C H12C CONECT S 2 C1 H CONECT C3 4 C2 H31C H32C H33C CONECT OXT 2 C4 HXT CONECT H2 1 C2 CONECT HXT 1 OXT CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H 1 S END HET CC8 15 HETNAM CC8 (2S)-2-METHYL-3-SULFANYLPROPANOIC ACID FORMUL CC8 C4 H8 O2 S1 RESIDUE CCA 44 CONECT C1 4 O5 H2 H3 H4 CONECT O5 2 C1 C6 CONECT C6 3 O5 O7 C8 CONECT O7 1 C6 CONECT C8 4 C6 C10 C29 H9 CONECT C10 4 C8 N12 C18 H11 CONECT N12 4 C10 C14 C24 H13 CONECT C14 4 N12 H15 H16 H17 CONECT C18 4 C10 C21 H19 H20 CONECT C21 4 C18 C24 H22 H23 CONECT C24 4 N12 C21 C26 H25 CONECT C26 4 C24 C29 H27 H28 CONECT C29 4 C8 C26 O1 H30 CONECT O1 2 C29 C2 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C13 CONECT C5 3 C4 C7 H6 CONECT C7 3 C5 C9 H8 CONECT C9 3 C7 C11 H10 CONECT C11 3 C9 C13 H12 CONECT C13 3 C4 C11 H14 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H9 1 C8 CONECT H11 1 C10 CONECT H13 1 N12 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H25 1 C24 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H30 1 C29 CONECT H6 1 C5 CONECT H8 1 C7 CONECT H10 1 C9 CONECT H12 1 C11 CONECT H14 1 C13 END HET CCA 44 HETSYN CCA COCAINE HETNAM CCA 2-BENZOYLOXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-3-CARB HETNAM 2 CCA OXYLIC ACID METHYL ESTER FORMUL CCA C17 H22 N1 O4 1+ RESIDUE CCB 29 CONECT N1 3 C2 C5 C6 CONECT C2 3 N1 O3 H2 CONECT O3 1 C2 CONECT C5 4 N1 C7 C10 H5 CONECT C6 4 N1 C20 C22 H6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C5 C9 H101 H102 CONECT C20 4 C6 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C6 C21 H221 H222 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 END HET CCB 29 HETSYN CCB N-CYCLOPENTYL-N-CYCLOBUTYLFORMAMIDE HETNAM CCB CYCLOBUTYL(CYCLOPENTYL)FORMAMIDE FORMUL CCB C10 H17 N1 O1 RESIDUE CCC 37 CONECT PC 4 O1C O2C O3' O2' CONECT O1C 1 PC CONECT O2C 2 PC HOC2 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 PC C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 PC C2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOC2 1 O2C CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CCC 37 HETNAM CCC CYTIDINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE FORMUL CCC C9 H13 N3 O10 P2 RESIDUE CCD 30 CONECT O7 2 C5 HO7 CONECT C5 4 O7 C6 C4 HXT CONECT C6 4 C5 H61 H62 H63 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 N1 H21 H22 CONECT N1 4 C2 C9 C10 C8 CONECT C9 4 N1 H91 H92 H93 CONECT C10 4 N1 H101 H102 H103 CONECT C8 4 N1 H81 H82 H83 CONECT HO7 1 O7 CONECT HXT 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET CCD 30 HETNAM CCD (4R)-4-HYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM FORMUL CCD C8 H20 N1 O1 1+ RESIDUE CCE 25 CONECT N1 4 C2 C8 C9 C10 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 O4 H3C1 H3C2 CONECT O4 2 C3 C5 CONECT C5 3 O4 O7 N6 CONECT O7 1 C5 CONECT C8 4 N1 H8C1 H8C2 H8C3 CONECT C9 4 N1 H9C1 H9C2 H9C3 CONECT C10 4 N1 H101 H102 H103 CONECT N6 3 C5 H6N1 H6N2 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET CCE 25 HETSYN CCE CARBAMYL-CHOLINE HETNAM CCE 2-[(AMINOCARBONYL)OXY]-N,N,N-TRIMETHYLETHANAMINIUM FORMUL CCE C6 H15 N2 O2 1+ RESIDUE CCH 73 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA HO1A CONECT O2A 1 CGA CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B OBB HAB CONECT OBB 1 CAB CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD HO1D CONECT O2D 1 CGD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HO1A 1 O1A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HO1D 1 O1D END HET CCH 73 HETSYN CCH CLOROCRUORO HEM HETNAM CCH [7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H-POR HETNAM 2 CCH PHINE-2,18-DIPROPANOATO(2)-N21,N22,N23,N24]IRON FORMUL CCH C33 H30 Fe1 N4 O5 RESIDUE CCI 120 CONECT C1D 4 C2D OCD OD H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D OD H5D CONECT C6D 4 C5D H6D1 H6D2 H6D3 CONECT OCD 2 C1D C4C CONECT O2D 2 C2D HOD2 CONECT O3D 2 C3D C7D CONECT O4D 2 C4D HOD4 CONECT OD 2 C1D C5D CONECT C7D 4 O3D H7D1 H7D2 H7D3 CONECT C3C 3 C4C C2C I CONECT C4C 3 OCD C3C C5C CONECT C5C 3 C4C C6C O5C CONECT C6C 3 C5C C1C O6C CONECT C1C 3 C6C C2C CBC CONECT C2C 3 C3C C1C C7C CONECT I 1 C3C CONECT O5C 2 C5C C8C CONECT C8C 4 O5C H8C1 H8C2 H8C3 CONECT O6C 2 C6C C9C CONECT C9C 4 O6C H9C1 H9C2 H9C3 CONECT C7C 4 C2C H7C1 H7C2 H7C3 CONECT CBC 3 C1C OBC SBC CONECT OBC 1 CBC CONECT SBC 2 CBC C4B CONECT C1B 4 C2B OAB OB H1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 SBC C3B C5B H4B CONECT C5B 4 C4B C6B OB H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT OAB 2 C1B NAB CONECT O3B 2 C3B HOB3 CONECT OB 2 C1B C5B CONECT C1A 4 C2A ORA OA H1A CONECT C2A 4 C1A C3A OEA H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A NAB H4A CONECT C5A 4 C4A C6A OA H5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT ORA 2 C1A CAN CONECT OEA 2 C2A C1E CONECT O3A 2 C3A HOA3 CONECT NAB 3 OAB C4A HAB CONECT OA 2 C1A C5A CONECT CAN 4 ORA HAN1 HAN2 HAN3 CONECT C1E 4 OEA C2E OE H1E CONECT C2E 4 C1E C3E H2E1 H2E2 CONECT C3E 4 C2E C4E O3E H3E CONECT C4E 4 C3E C5E N4E H4E CONECT C5E 4 C4E OE H5E1 H5E2 CONECT O3E 2 C3E C6E CONECT C6E 4 O3E H6E1 H6E2 H6E3 CONECT N4E 3 C4E C7E HNE2 CONECT C7E 4 N4E C8E H7E1 H7E2 CONECT C8E 4 C7E H8E1 H8E2 H8E3 CONECT OE 2 C1E C5E CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT H6D3 1 C6D CONECT HOD2 1 O2D CONECT HOD4 1 O4D CONECT H7D1 1 C7D CONECT H7D2 1 C7D CONECT H7D3 1 C7D CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H8C3 1 C8C CONECT H9C1 1 C9C CONECT H9C2 1 C9C CONECT H9C3 1 C9C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H7C3 1 C7C CONECT H1B 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT HOB3 1 O3B CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT HOA3 1 O3A CONECT HAB 1 NAB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT H1E 1 C1E CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H3E 1 C3E CONECT H4E 1 C4E CONECT H5E1 1 C5E CONECT H5E2 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT H6E3 1 C6E CONECT HNE2 1 N4E CONECT H7E1 1 C7E CONECT H7E2 1 C7E CONECT H8E1 1 C8E CONECT H8E2 1 C8E CONECT H8E3 1 C8E END HET CCI 120 HETNAM CCI CALICHEAMICIN GAMMA-1-OLIGOSACCHARIDE FORMUL CCI C38 H61 I1 N2 O17 S1 RESIDUE CCK 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 N4 N13 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N15 CONECT C6 3 N1 C5 H6 CONECT N13 3 C3 C17 N20 CONECT N15 3 C5 C26 C29 CONECT C17 3 N13 C18 C38 CONECT C18 3 C17 C19 C35 CONECT C19 3 C18 N20 H19 CONECT N20 2 N13 C19 CONECT C26 3 N15 C27 H26 CONECT C27 3 C26 C28 C57 CONECT C28 3 C27 C29 H28 CONECT C29 3 N15 C28 H29 CONECT C35 3 C18 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 N44 CONECT C38 3 C17 C37 H38 CONECT N44 3 C37 C46 HN44 CONECT C46 4 N44 C48 C51 H46 CONECT C48 4 C46 H48 H48A H48B CONECT C51 4 C46 H51 H51A H51B CONECT C57 4 C27 C59 H57 H57A CONECT C59 3 C57 O61 O63 CONECT O61 1 C59 CONECT O63 2 C59 HO63 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT HN44 1 N44 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT HO63 1 O63 END HET CCK 48 HETNAM CCK [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin HETNAM 2 CCK -2-yl)-1H-pyrrol-3-yl]acetic acid FORMUL CCK C20 H20 N6 O2 RESIDUE CCL 40 CONECT CAK 4 CAG CAR HAK1 HAK2 CONECT CAG 4 CAK CAH HAG1 HAG2 CONECT CAH 4 CAG CAL HAH1 HAH2 CONECT CAL 4 CAH CAR HAL1 HAL2 CONECT CAR 4 CAK CAL OAN HAR CONECT OAN 2 CAR CAP CONECT CAP 3 OAN OAC NAM CONECT OAC 1 CAP CONECT NAM 3 CAP CAI HNAM CONECT CAI 4 NAM CAE HAI1 HAI2 CONECT CAE 4 CAI CAF HAE1 HAE2 CONECT CAF 4 CAE CB HAF1 HAF2 CONECT CB 4 CAF CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAR 1 CAR CONECT HNAM 1 NAM CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N END HET CCL 40 HETNAM CCL N~6~-[(CYCLOPENTYLOXY)CARBONYL]-D-LYSINE FORMUL CCL C12 H22 N2 O4 RESIDUE CCM 21 CONECT CH2 4 CA HH21 HH22 HH23 CONECT CA 4 CH2 CB1 CB2 C CONECT CB1 4 CA CG1 HB11 HB12 CONECT CB2 4 CA CG2 HB21 HB22 CONECT CG1 4 CB1 CG2 HG11 HG12 CONECT CG2 4 CB2 CG1 HG21 HG22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HXT 1 OXT END HET CCM 21 HETNAM CCM 1-METHYL-1-CARBOXY-CYCLOPENTANE FORMUL CCM C7 H12 O2 RESIDUE CCN 6 CONECT N 1 C1 CONECT C1 2 N C2 CONECT C2 4 C1 H21 H22 H23 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET CCN 6 HETNAM CCN ACETONITRILE FORMUL CCN C2 H3 N1 RESIDUE CCO 24 CONECT C1 3 C2 C6 C1A CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 CL5 CONECT C6 3 C1 C5 HC6 CONECT CL5 1 C5 CONECT O1 2 C2A N2 CONECT C2A 3 O1 S3 N3 CONECT S3 2 C2A C1B CONECT N3 2 C2A C1A CONECT C1A 3 C1 N3 N2 CONECT N2 2 O1 C1A CONECT C1B 4 S3 C H1B1 H1B2 CONECT C 3 C1B O2 O3 CONECT O2 2 C HO2 CONECT O3 1 C CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT HO2 1 O2 END HET CCO 24 HETNAM CCO CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL FORMUL CCO C10 H7 Cl1 N2 O3 S1 RESIDUE CCP 19 CONECT P 4 O1P O2P O3P C1 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C1 4 P C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET CCP 19 HETNAM CCP BUTYLPHOSPHONATE FORMUL CCP C4 H11 O3 P1 RESIDUE CCQ 107 CONECT O1 1 C1 CONECT C1 3 O1 C2 S1P CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 N5 H41 H42 CONECT N5 4 C4 C5C C5B C5A CONECT C5C 4 N5 H5C1 H5C2 H5C3 CONECT C5B 4 N5 H5B1 H5B2 H5B3 CONECT C5A 4 N5 H5A1 H5A2 H5A3 CONECT O3 2 C3 HO3 CONECT S1P 2 C1 C2P CONECT C2P 4 S1P C3P H11 H12 CONECT C3P 4 C2P N4P H31 H32 CONECT N4P 3 C3P C5P HN4 CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6P 4 C5P C7P H61 H62 CONECT C7P 4 C6P N8P H71 H72 CONECT N8P 3 C7P C9P HN8 CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP H10 CONECT OAP 2 CAP H1 CONECT CBP 4 CAP CDP CEP CCP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CCP 4 CBP O6A H121 H122 CONECT O6A 2 CCP P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 1 P2A CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5D CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O5D 2 P1A C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D C3D O4D H4' CONECT C3D 4 C4D O3D C2D H3' CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT O7A 1 P3D CONECT O8A 2 P3D HO8 CONECT O9A 2 P3D HO9 CONECT C2D 4 C3D O2D C1D H2' CONECT O2D 2 C2D H4 CONECT C1D 4 C2D O4D N9A H1' CONECT O4D 2 C4D C1D CONECT N9A 3 C1D C4A C8A CONECT C4A 3 N9A C5X N3A CONECT C5X 3 C4A N7A C6A CONECT N7A 2 C5X C8A CONECT C8A 3 N9A N7A H8 CONECT C6A 3 C5X N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2 CONECT N3A 2 C4A C2A CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H5C3 1 C5C CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT HO3 1 O3 CONECT H11 1 C2P CONECT H12 1 C2P CONECT H31 1 C3P CONECT H32 1 C3P CONECT HN4 1 N4P CONECT H61 1 C6P CONECT H62 1 C6P CONECT H71 1 C7P CONECT H72 1 C7P CONECT HN8 1 N8P CONECT H10 1 CAP CONECT H1 1 OAP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H121 1 CCP CONECT H122 1 CCP CONECT HO2 1 O2A CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4' 1 C4D CONECT H3' 1 C3D CONECT HO8 1 O8A CONECT HO9 1 O9A CONECT H2' 1 C2D CONECT H4 1 O2D CONECT H1' 1 C1D CONECT H8 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2 1 C2A END HET CCQ 107 HETSYN CCQ O5'-(4-(3-{2-[2-((R)-3-HYDROXY-4-(TRIMETHYLAMMONIO)-1-O HETSYN 2 CCQ XO-BUTYL)SULFANYL-ETHYLCARBAMOYL]-ETHYLCARBAMOYL}-(R)-3 HETSYN 3 CCQ -HYDROXY-2,2-DIMETHYL-PROPYL)-1-HYDROXY-3-OXIDO-1,3-DIO HETSYN 4 CCQ XO-2,4-DIOXA-1,3-DIPHOSPHABUT-1-YL) 3'-PHOSPHO-ADENOSIN HETSYN 5 CCQ E HETNAM CCQ L-CARNITINYL-COA INNER SALT FORMUL CCQ C28 H49 N8 O18 P3 S1 RESIDUE CCR 81 CONECT S20 4 O21 O22 C11 N23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C11 3 S20 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 O11 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 C10 CONECT C17 4 C12 H171 H172 H173 CONECT C18 4 C13 H181 H182 H183 CONECT C10 4 C16 H101 H102 H103 CONECT O11 2 C14 C19 CONECT C19 4 O11 H191 H192 H193 CONECT N23 3 S20 C30 H231 CONECT C30 4 N23 C35 C31 H301 CONECT C35 3 C30 O36 N40 CONECT O36 1 C35 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 H341 CONECT N40 3 C35 C41 H401 CONECT C41 4 N40 C42 C44 H411 CONECT C42 3 C41 O43 N60 CONECT O43 1 C42 CONECT C44 4 C41 C51 H441 H442 CONECT C51 3 C44 C52 C56 CONECT C52 3 C51 C53 H521 CONECT C56 3 C51 C55 H561 CONECT C53 3 C52 C54 H531 CONECT C55 3 C56 C54 H551 CONECT C54 3 C53 C55 C57 CONECT C57 3 C54 N59 N58 CONECT N59 2 C57 H591 CONECT N58 3 C57 H581 H582 CONECT N60 3 C42 C61 C65 CONECT C61 4 N60 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 4 C62 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 N60 C64 H651 H652 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H231 1 N23 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H341 1 O34 CONECT H401 1 N40 CONECT H411 1 C41 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H521 1 C52 CONECT H561 1 C56 CONECT H531 1 C53 CONECT H551 1 C55 CONECT H591 1 N59 CONECT H581 1 N58 CONECT H582 1 N58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 END HET CCR 81 HETSYN CCR CRC200 (CHIRON-BEHRING) HETNAM CCR [N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPAR HETNAM 2 CCR TYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE FORMUL CCR C29 H39 N5 O7 S1 RESIDUE CCS 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 3 CD OZ1 OZ2 CONECT OZ1 1 CE CONECT OZ2 2 CE HZ2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HZ2 1 OZ2 CONECT HXT 1 OXT END HET CCS 20 HETNAM CCS CARBOXYMETHYLATED CYSTEINE FORMUL CCS C5 H9 N1 O4 S1 RESIDUE CCT 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 S11 C14 CONECT C8 3 C7 C9 N17 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 S11 CONECT S11 2 C7 C10 CONECT C12 2 C2 N13 CONECT N13 1 C12 CONECT C14 3 C7 O15 O16 CONECT O15 2 C14 H15 CONECT O16 1 C14 CONECT N17 3 C8 S18 H17 CONECT S18 4 N17 C20 O26 O27 CONECT C19 3 C20 C24 C25 CONECT C20 3 S18 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 C19 H251 H252 H253 CONECT O26 1 S18 CONECT O27 1 S18 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H15 1 O15 CONECT H17 1 N17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET CCT 41 HETNAM CCT 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}TH HETNAM 2 CCT IOPHENE-2-CARBOXYLIC ACID FORMUL CCT C19 H14 N2 O4 S2 RESIDUE CCU 16 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C6 3 O4 O3 C5 CONECT O4 1 C6 CONECT O3 2 C6 HO3 CONECT C5 3 C4 C6 H5 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT HO2 1 O2 END HET CCU 16 HETSYN CCU CIS,CIS-MUCONIC ACID HETNAM CCU (2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID FORMUL CCU C6 H6 O4 RESIDUE CCV 29 CONECT N1 3 C1 C5 H1 CONECT O1 1 C1 CONECT O2 1 C2 CONECT N2 3 C1 C2 H2 CONECT C1 3 N1 O1 N2 CONECT C2 3 O2 N2 C3 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H43 H42 H41 CONECT C5 3 N1 C3 C11 CONECT C11 4 C5 C12 H112 H111 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 O3 H132 H131 CONECT C14 4 C12 O4 H142 H141 CONECT O3 2 C13 H3 CONECT O4 2 C14 H4 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H43 1 C4 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H12 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H3 1 O3 CONECT H4 1 O4 END HET CCV 29 HETSYN CCV 6-(DIHYDROXY-ISOBUTYL)-THYMINE HETNAM CCV 6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3 HETNAM 2 CCV H)-PYRIMIDINEDIONE FORMUL CCV C9 H14 N2 O4 RESIDUE CCX 63 CONECT C1 3 C2 C3 C7 CONECT C2 3 C1 C4 N9 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 C11 CONECT C6 3 C4 C5 H6 CONECT C7 3 C1 C8 C10 CONECT C8 3 C7 N9 H8 CONECT N9 3 C2 C8 HN9 CONECT C10 4 C7 C13 H10 H10A CONECT C11 2 C5 N12 CONECT N12 1 C11 CONECT C13 4 C10 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 N20 H15 H15A CONECT C16 4 C17 C18 H16 H16A CONECT C17 4 C16 C19 N22 H17 CONECT C18 4 C16 N20 H18 H18A CONECT C19 4 C17 C21 H19 H19A CONECT N20 3 C15 C18 C21 CONECT C21 4 C19 N20 H21 H21A CONECT N22 3 C17 C23 HN22 CONECT C23 3 N22 C24 O35 CONECT C24 3 C23 C28 C29 CONECT C25 3 C26 C27 H25 CONECT C26 3 C25 C28 C30 CONECT C27 3 C25 C29 H27 CONECT C28 3 C24 C26 N32 CONECT C29 3 C24 C27 H29 CONECT C30 3 C26 C31 C33 CONECT C31 3 C30 N32 H31 CONECT N32 3 C28 C31 HN32 CONECT C33 2 C30 N34 CONECT N34 1 C33 CONECT O35 1 C23 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HN32 1 N32 END HET CCX 63 HETSYN CCX 3-Cyano-1H-indole-7-carboxylic acid {1-[4-(5-cyano-1H-i HETSYN 2 CCX ndol-3-yl)-butyl]-piperidin-4-yl}-amide HETNAM CCX 3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin- HETNAM 2 CCX 4-yl}-1H-indole-7-carboxamide FORMUL CCX C28 H28 N6 O1 RESIDUE CCY 41 CONECT C1 4 N2 N3 CA1 H1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT CB1 4 CA1 SG HB11 HB12 CONECT SG 2 CB1 HSG CONECT CB2 4 CA2 CG HB21 HB22 CONECT CG 3 CB2 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HO CONECT OXT 2 C3 HXT CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HSG 1 SG CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO 1 OH CONECT HXT 1 OXT END HET CCY 41 HETNAM CCY 2-(1-AMINO-2-MERCAPTO-ETHYL)-5-(4-HYDROXY-BENZYL)-3-(ET HETNAM 2 CCY HANOYL)-3,5-DIHYDRO-IMIDAZOL-4-ONE FORMUL CCY C14 H19 N3 O4 S1 RESIDUE CCZ 35 CONECT P 4 C8 OP1 OP2 OP3 CONECT C1 3 N1 C2 N2 CONECT N1 2 C1 HN1 CONECT C2 3 C1 C3 C7 CONECT N2 3 C1 HN2 HN2A CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 P C5 H8 H8A CONECT C01 3 C02 C06 OP2 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT OP1 1 P CONECT OP2 2 P C01 CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT HOP3 1 OP3 END HET CCZ 35 HETSYN CCZ phenyl Benzamidine Phosphonate HETNAM CCZ phenyl (4-carbamimidoylbenzyl)phosphonate FORMUL CCZ C14 H15 N2 O3 P1 RESIDUE CD 1 END HET CD 1 HETNAM CD CADMIUM ION FORMUL CD Cd1 2+ RESIDUE CD1 4 CONECT CD 1 O1 CONECT O1 3 CD HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET CD1 4 HETNAM CD1 CADMIUM ION, 1 WATER COORDINATED FORMUL CD1 Cd1 H2 O1 2+ RESIDUE CD2 44 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 N10 CONECT C6 3 C3 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 N10 H9 CONECT N10 2 C5 C9 CONECT C11 3 C8 N12 C16 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 C18 N19 CONECT C18 3 C17 C21 H18 CONECT N19 2 C17 N20 CONECT N20 3 N19 C21 C24 CONECT C21 3 C18 N20 C22 CONECT C22 3 C21 O25 O27 CONECT C23 4 C24 N26 H23 H23A CONECT C24 4 N20 C23 H24 H24A CONECT O25 2 C22 HO25 CONECT N26 3 C23 HN26 HN2A CONECT O27 1 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO25 1 O25 CONECT HN26 1 N26 CONECT HN2A 1 N26 END HET CD2 44 HETNAM CD2 1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-p HETNAM 2 CD2 yrazole-5-carboxylic acid FORMUL CD2 C20 H17 N5 O2 RESIDUE CD3 10 CONECT CD 3 O1 O2 O3 CONECT O1 3 CD HO11 HO12 CONECT O2 3 CD HO21 HO22 CONECT O3 3 CD HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET CD3 10 HETNAM CD3 CADMIUM ION, 3 WATERS COORDINATED FORMUL CD3 Cd1 H6 O3 2+ RESIDUE CD4 210 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C5 H8 H9 CONECT C5 4 C4 C6 H10 H11 CONECT C6 4 C5 C7 H12 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 4 C7 C9 H16 H17 CONECT C9 4 C8 C10 H18 H19 CONECT C10 4 C9 C11 H20 H21 CONECT C11 4 C10 C12 H22 H23 CONECT C12 4 C11 C13 H24 H25 CONECT C13 4 C12 C14 H26 H27 CONECT C14 3 C13 O1 O2 CONECT O1 1 C14 CONECT O2 2 C14 C15 CONECT C15 4 O2 C16 C28 H28 CONECT C16 4 C15 O3 H29 H30 CONECT O3 2 C16 C17 CONECT C17 3 O3 O4 C18 CONECT O4 1 C17 CONECT C18 4 C17 C19 H31 H32 CONECT C19 4 C18 C20 H33 H34 CONECT C20 4 C19 C21 H35 H36 CONECT C21 4 C20 C22 H37 H38 CONECT C22 4 C21 C23 H39 H40 CONECT C23 4 C22 C24 H41 H42 CONECT C24 4 C23 C25 H43 H44 CONECT C25 4 C24 C26 H45 H46 CONECT C26 4 C25 C27 H47 H48 CONECT C27 4 C26 C60 H49 H50 CONECT C28 4 C15 O5 H51 H52 CONECT O5 2 C28 P1 CONECT P1 4 O5 O6 O7 O8 CONECT O6 2 P1 H125 CONECT O7 1 P1 CONECT O8 2 P1 C29 CONECT C29 4 O8 C30 H53 H54 CONECT C30 4 C29 O9 C31 H55 CONECT O9 2 C30 H56 CONECT C31 4 C30 O10 H57 H58 CONECT O10 2 C31 P2 CONECT P2 4 O10 O11 O12 O13 CONECT O11 2 P2 H126 CONECT O12 1 P2 CONECT O13 2 P2 C32 CONECT C32 4 O13 C33 H59 H60 CONECT C33 4 C32 C34 O16 H61 CONECT C34 4 C33 O14 H62 H63 CONECT O14 2 C34 C35 CONECT C35 3 O14 O15 C36 CONECT O15 1 C35 CONECT C36 4 C35 C37 H64 H65 CONECT C37 4 C36 C38 H66 H67 CONECT C38 4 C37 C39 H68 H69 CONECT C39 4 C38 C40 H70 H71 CONECT C40 4 C39 C41 H72 H73 CONECT C41 4 C40 C42 H74 H75 CONECT C42 4 C41 C43 H76 H77 CONECT C43 4 C42 C44 H78 H79 CONECT C44 4 C43 C45 H80 H81 CONECT C45 4 C44 C63 H82 H83 CONECT O16 2 C33 C46 CONECT C46 3 O16 O17 C47 CONECT O17 1 C46 CONECT C47 4 C46 C48 H84 H85 CONECT C48 4 C47 C49 H86 H87 CONECT C49 4 C48 C50 H88 H89 CONECT C50 4 C49 C51 H90 H91 CONECT C51 4 C50 C52 H92 H93 CONECT C52 4 C51 C53 H94 H95 CONECT C53 4 C52 C54 H96 H97 CONECT C54 4 C53 C55 H98 H99 CONECT C55 4 C54 C56 H100 H101 CONECT C56 4 C55 C57 H102 H103 CONECT C57 4 C56 C58 H104 H105 CONECT C58 4 C57 C59 H106 H107 CONECT C59 4 C58 H108 H109 H110 CONECT C60 4 C27 C61 H111 H112 CONECT C61 4 C60 C62 H113 H114 CONECT C62 4 C61 H115 H116 H117 CONECT C63 4 C45 C64 H118 H119 CONECT C64 4 C63 C65 H120 H121 CONECT C65 4 C64 H122 H123 H124 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C10 CONECT H21 1 C10 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C12 CONECT H25 1 C12 CONECT H26 1 C13 CONECT H27 1 C13 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C18 CONECT H32 1 C18 CONECT H33 1 C19 CONECT H34 1 C19 CONECT H35 1 C20 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C21 CONECT H39 1 C22 CONECT H40 1 C22 CONECT H41 1 C23 CONECT H42 1 C23 CONECT H43 1 C24 CONECT H44 1 C24 CONECT H45 1 C25 CONECT H46 1 C25 CONECT H47 1 C26 CONECT H48 1 C26 CONECT H49 1 C27 CONECT H50 1 C27 CONECT H51 1 C28 CONECT H52 1 C28 CONECT H53 1 C29 CONECT H54 1 C29 CONECT H55 1 C30 CONECT H56 1 O9 CONECT H57 1 C31 CONECT H58 1 C31 CONECT H59 1 C32 CONECT H60 1 C32 CONECT H61 1 C33 CONECT H62 1 C34 CONECT H63 1 C34 CONECT H64 1 C36 CONECT H65 1 C36 CONECT H66 1 C37 CONECT H67 1 C37 CONECT H68 1 C38 CONECT H69 1 C38 CONECT H70 1 C39 CONECT H71 1 C39 CONECT H72 1 C40 CONECT H73 1 C40 CONECT H74 1 C41 CONECT H75 1 C41 CONECT H76 1 C42 CONECT H77 1 C42 CONECT H78 1 C43 CONECT H79 1 C43 CONECT H80 1 C44 CONECT H81 1 C44 CONECT H82 1 C45 CONECT H83 1 C45 CONECT H84 1 C47 CONECT H85 1 C47 CONECT H86 1 C48 CONECT H87 1 C48 CONECT H88 1 C49 CONECT H89 1 C49 CONECT H90 1 C50 CONECT H91 1 C50 CONECT H92 1 C51 CONECT H93 1 C51 CONECT H94 1 C52 CONECT H95 1 C52 CONECT H96 1 C53 CONECT H97 1 C53 CONECT H98 1 C54 CONECT H99 1 C54 CONECT H100 1 C55 CONECT H101 1 C55 CONECT H102 1 C56 CONECT H103 1 C56 CONECT H104 1 C57 CONECT H105 1 C57 CONECT H106 1 C58 CONECT H107 1 C58 CONECT H108 1 C59 CONECT H109 1 C59 CONECT H110 1 C59 CONECT H111 1 C60 CONECT H112 1 C60 CONECT H113 1 C61 CONECT H114 1 C61 CONECT H115 1 C62 CONECT H116 1 C62 CONECT H117 1 C62 CONECT H118 1 C63 CONECT H119 1 C63 CONECT H120 1 C64 CONECT H121 1 C64 CONECT H122 1 C65 CONECT H123 1 C65 CONECT H124 1 C65 CONECT H125 1 O6 CONECT H126 1 O11 END HET CD4 210 HETSYN CD4 tetramyristoyl-cardiolipin HETNAM CD4 (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2 HETNAM 2 CD4 ,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-di HETNAM 3 CD4 phosphatriacont-1-yl tetradecanoate FORMUL CD4 C65 H126 O17 P2 RESIDUE CD5 16 CONECT O1 3 CD HO11 HO12 CONECT O2 3 CD HO21 HO22 CONECT O3 3 CD HO31 HO32 CONECT O4 3 CD HO41 HO42 CONECT O5 3 CD HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET CD5 16 HETNAM CD5 CADMIUM ION, 5 WATERS COORDINATED FORMUL CD5 Cd1 H10 O5 2+ RESIDUE CD6 39 CONECT CAA 3 CAW HAA HAAA CONECT OAE 2 CAX HOAE CONECT OAF 1 CAY CONECT OAG 1 CAZ CONECT OAH 1 CAX CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CAL HAJ CONECT CAK 3 CAI CAM HAK CONECT CAL 3 CAJ CBB HAL CONECT CAM 3 CAK CBB HAM CONECT CAN 4 SAU CAW HAN HANA CONECT CAP 4 CAY CBB HAP HAPA CONECT NAQ 2 CBA CBD CONECT NAS 3 CAY CBE HNAS CONECT SAU 2 CAN CBD CONECT CAW 3 CAA CAN CBA CONECT CAX 3 OAE OAH CBA CONECT CAY 3 OAF CAP NAS CONECT CAZ 3 OAG CBE HAZ CONECT CBA 3 NAQ CAW CAX CONECT CBB 3 CAL CAM CAP CONECT CBD 4 NAQ SAU CBE HBD CONECT CBE 4 NAS CAZ CBD HBE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HOAE 1 OAE CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAS 1 NAS CONECT HAZ 1 CAZ CONECT HBD 1 CBD CONECT HBE 1 CBE END HET CD6 39 HETNAM CD6 (2R)-5-methylidene-2-{(1R)-2-oxo-1-[(phenylacetyl)amino HETNAM 2 CD6 ]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid FORMUL CD6 C16 H16 N2 O4 S1 RESIDUE CD8 40 CONECT CAA 3 CAX HAA HAAA CONECT CAC 4 OAT HAC HACA HACB CONECT OAF 1 CAY CONECT OAG 1 CAZ CONECT OAH 1 CBA CONECT OAI 2 CAY HOAI CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAM HAK CONECT CAL 3 CAJ CAN HAL CONECT CAM 3 CAK CBC HAM CONECT CAN 3 CAL CBC HAN CONECT CAO 4 SAV CAX HAO HAOA CONECT NAQ 2 CBB CBE CONECT NAS 3 CAZ CBF HNAS CONECT OAT 2 CAC CBF CONECT SAV 2 CAO CBE CONECT CAX 3 CAA CAO CBB CONECT CAY 3 OAF OAI CBB CONECT CAZ 3 OAG NAS CBC CONECT CBA 3 OAH CBF HBA CONECT CBB 3 NAQ CAX CAY CONECT CBC 3 CAM CAN CAZ CONECT CBE 4 NAQ SAV CBF HBE CONECT CBF 4 NAS OAT CBA CBE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAI 1 OAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAS 1 NAS CONECT HBA 1 CBA CONECT HBE 1 CBE END HET CD8 40 HETNAM CD8 (2R)-2-[(1S)-1-(benzoylamino)-1-methoxy-2-oxoethyl]-5-m HETNAM 2 CD8 ethylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic aci HETNAM 3 CD8 d FORMUL CD8 C16 H16 N2 O5 S1 RESIDUE CD9 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 CL24 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 H17 H27 CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C4 C8 C11 CONECT C11 4 N10 C12 H111 H211 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O23 CONECT C16 3 C15 C17 O21 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 HO19 CONECT O20 1 C18 CONECT O21 2 C16 C22 CONECT C22 4 O21 O23 H122 H222 CONECT O23 2 C15 C22 CONECT CL24 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H122 1 C22 CONECT H222 1 C22 CONECT HO19 1 O19 END HET CD9 36 HETNAM CD9 5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1, HETNAM 2 CD9 3-benzodioxole-4-carboxylic acid FORMUL CD9 C17 H12 Cl1 N1 O5 RESIDUE CDA 50 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C11 4 C2 C12 F13 F1 CONECT C12 4 C11 N18 H121 H122 CONECT F13 1 C11 CONECT F1 1 C11 CONECT N18 3 C12 C21 H18 CONECT C21 3 N18 C22 N26 CONECT C22 3 C21 N23 O28 CONECT N23 3 C22 C24 C33 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 N26 H25 CONECT N26 2 C21 C25 CONECT O28 1 C22 CONECT C29 4 C24 H291 H292 H293 CONECT C33 4 N23 C34 H331 H332 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 H391 H392 CONECT C40 3 C39 C43 N46 CONECT C43 3 C40 C44 F47 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C50 H45 CONECT N46 2 C40 C50 CONECT F47 1 C43 CONECT C50 3 C45 N46 H50 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H18 1 N18 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 N37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H50 1 C50 END HET CDA 50 HETNAM CDA 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO HETNAM 2 CDA }-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHY HETNAM 3 CDA L]ACETAMIDE FORMUL CDA C20 H19 F3 N6 O2 RESIDUE CDB 55 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C11 4 C2 C12 F13 F1 CONECT C12 4 C11 N18 H121 H122 CONECT F13 1 C11 CONECT F1 1 C11 CONECT N18 3 C12 C21 H18 CONECT C21 3 N18 C22 N26 CONECT C22 3 C21 N23 O28 CONECT N23 3 C22 C24 C33 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 N26 H25 CONECT N26 3 C21 C25 H26 CONECT O28 1 C22 CONECT C29 4 C24 H291 H292 H293 CONECT C33 4 N23 C34 H331 H332 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 H391 H392 CONECT C40 3 C39 C43 N46 CONECT C43 3 C40 C44 F47 CONECT C44 3 C43 C45 C1 CONECT C45 3 C44 C50 H45 CONECT N46 2 C40 C50 CONECT F47 1 C43 CONECT C50 3 C45 N46 H50 CONECT C1 4 C44 H11 H12 H13 CONECT H1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H18 1 N18 CONECT H25 1 C25 CONECT H26 1 N26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 N37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H45 1 C45 CONECT H50 1 C50 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET CDB 55 HETNAM CDB 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO HETNAM 2 CDB }-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDI HETNAM 3 CDB NYL)METHYL]ACETAMIDE FORMUL CDB C21 H23 F3 N6 O2 2+ RESIDUE CDC 57 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H3T CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB C14 CONECT O2B 1 PB CONECT O3B 1 PB CONECT C14 4 O1B C15 H141 H142 CONECT C15 4 C14 N11 H151 H152 CONECT N11 4 C15 C16 C17 C18 CONECT C16 4 N11 H161 H162 H163 CONECT C17 4 N11 H171 H172 H173 CONECT C18 4 N11 H181 H182 H183 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H3T 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET CDC 57 HETNAM CDC [2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONI HETNAM 2 CDC UM FORMUL CDC C14 H26 N4 O11 P2 RESIDUE CDD 49 CONECT C1 3 N2 C6 H1 CONECT N2 3 C1 C3 O1 CONECT C3 3 N2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 4 C3 C12 F13 F14 CONECT C12 4 C11 N15 H121 H122 CONECT F13 1 C11 CONECT F14 1 C11 CONECT N15 3 C12 C18 H15 CONECT C18 3 N15 C19 N23 CONECT C19 3 C18 N20 O42 CONECT N20 3 C19 C21 C24 CONECT C21 3 N20 C22 CL43 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT C24 4 N20 C25 H241 H242 CONECT C25 3 C24 N28 O44 CONECT N28 3 C25 C29 H28 CONECT C29 4 N28 C30 H291 H292 CONECT C30 3 C29 C33 C37 CONECT C33 3 C30 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C2 H35 CONECT C2 3 C35 C37 H2 CONECT C37 3 C30 C2 F1 CONECT O42 1 C19 CONECT CL43 1 C21 CONECT O44 1 C25 CONECT F1 1 C37 CONECT O1 1 N2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 N15 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H2 1 C2 END HET CDD 49 HETNAM CDD 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETH HETNAM 2 CDD YL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)MET HETNAM 3 CDD HYL]ACETAMIDE FORMUL CDD C20 H17 Cl1 F3 N5 O3 RESIDUE CDE 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 4 CA HC1 HC2 HC3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET CDE 19 HETNAM CDE 1,2-DIMETHYL-PROPYLAMINE FORMUL CDE C5 H13 N1 RESIDUE CDF 40 CONECT O3B 1 PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 2 PB H1B CONECT O2B 2 PB H2B CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41N H42N CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 H5 CONECT H1B 1 O1B CONECT H2B 1 O2B CONECT H1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT H6 1 C6 CONECT H5 1 C5 END HET CDF 40 HETNAM CDF 4-AMINO-1-{5-O-[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]-AL HETNAM 2 CDF PHA-D-ARABINOFURANOSYL}PYRIMIDIN-2(1H)-ONE FORMUL CDF C9 H15 N3 O11 P2 RESIDUE CDG 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 4 C8 C9 O4 O6 CONECT C8 3 C7 O8A O8B CONECT C9 4 C7 H9C1 H9C2 H9C3 CONECT O1 2 C1 C10 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 C7 CONECT O5 2 C1 C5 CONECT O6 2 C6 C7 CONECT O8A 2 C8 H8A CONECT O8B 1 C8 CONECT C10 4 O1 H101 H102 H103 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT HA 1 O2 CONECT HB 1 O3 CONECT H8A 1 O8A CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CDG 34 HETNAM CDG METHYL 4,6-O-[(1R)-1-CARBOXYETHYLIDENE]-BETA-D-GALACTOP HETNAM 2 CDG YRANOSIDE FORMUL CDG C10 H16 O8 RESIDUE CDH 47 CONECT O43 1 C31 CONECT C31 3 O43 O42 C30 CONECT O42 2 C31 H42 CONECT C30 4 C31 C32 N29 H30 CONECT C32 3 C30 C37 C33 CONECT C37 3 C32 H371 H372 CONECT C33 4 C32 H331 H332 H333 CONECT N29 3 C30 C13 H29 CONECT C13 3 N29 O18 C12 CONECT O18 1 C13 CONECT C12 4 C13 C16 N30 H121 CONECT C16 4 C12 S H161 H162 CONECT S 2 C16 HS CONECT N30 3 C12 C25 H30N CONECT C25 3 N30 O25 C24 CONECT O25 1 C25 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 N31 C20 H211 CONECT N31 3 C21 H311 H312 CONECT C20 3 C21 O20 O21 CONECT O20 1 C20 CONECT O21 2 C20 H21 CONECT H42 1 O42 CONECT H30 1 C30 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H29 1 N29 CONECT H121 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HS 1 S CONECT H30N 1 N30 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H21 1 O21 END HET CDH 47 HETNAM CDH D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE FORMUL CDH C14 H23 N3 O6 S1 RESIDUE CDI 28 CONECT C4 4 C3 O2 HC41 HC42 CONECT C3 4 C4 OB4 C2 C5 CONECT OB4 2 C3 PB CONECT PB 4 OB4 OB2 OB3 OB1 CONECT OB2 2 PB HB2O CONECT OB3 1 PB CONECT PA 4 OA3 OA1 OA2 OB1 CONECT OA3 2 PA C1 CONECT OA1 2 PA HA1O CONECT OA2 1 PA CONECT C1 4 OA3 C2 HC11 HC12 CONECT C2 4 C3 C1 O1 HC2 CONECT O1 2 C2 HO1 CONECT C5 4 C3 HC51 HC52 HC53 CONECT O2 2 C4 HO2 CONECT OB1 2 PB PA CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HB2O 1 OB2 CONECT HA1O 1 OA1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HO1 1 O1 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC53 1 C5 CONECT HO2 1 O2 END HET CDI 28 HETNAM CDI 2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE FORMUL CDI C5 H12 O9 P2 RESIDUE CDK 50 CONECT C17 4 C16 H171 H172 H173 CONECT C16 3 C17 N4 C15 CONECT N4 3 C16 C13 C14 CONECT C13 4 N4 H131 H132 H133 CONECT C14 3 N4 O3 S1 CONECT O3 1 C14 CONECT S1 2 C14 C15 CONECT C15 3 C16 S1 C CONECT C 3 C15 N C12 CONECT N 2 C C1 CONECT C12 3 C C11 H12 CONECT C11 3 C12 N3 H11 CONECT N3 2 C11 C1 CONECT C1 3 N N3 N1 CONECT N1 3 C1 C2 H1 CONECT C2 3 N1 C9 C3 CONECT C9 3 C2 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 S CONECT S 4 C5 O1 O2 N2 CONECT O1 1 S CONECT O2 1 S CONECT N2 3 S C6 H2 CONECT C6 4 N2 C7 H61C H62C CONECT C7 4 C6 O H71C H72C CONECT O 2 C7 C8 CONECT C8 4 O H81C H82C H83C CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H1 1 N1 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H4 1 C4 CONECT H2 1 N2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 END HET CDK 50 HETNAM CDK 4-[4-(3,4-DIMETHYL-2-OXO-2,3-DIHYDRO-THIAZOL-5-YL)-PYRI HETNAM 2 CDK MIDIN-2-YLAMINO]-N-(2-METHOXY-ETHYL)-BENZENESULFONAMIDE FORMUL CDK C18 H21 N5 O4 S2 RESIDUE CDL 256 CONECT C1 4 O1 CA2 CB2 H1 CONECT O1 2 C1 H1O1 CONECT CA2 4 C1 OA2 HA22 HA21 CONECT OA2 2 CA2 PA1 CONECT PA1 4 OA2 OA3 OA4 OA5 CONECT OA3 1 PA1 CONECT OA4 1 PA1 CONECT OA5 2 PA1 CA3 CONECT CA3 4 OA5 CA4 HA32 HA31 CONECT CA4 4 CA3 OA6 CA6 HA4 CONECT OA6 2 CA4 CA5 CONECT CA5 3 OA6 OA7 C11 CONECT OA7 1 CA5 CONECT C11 4 CA5 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 H182 H181 CONECT C19 4 C18 C20 H192 H191 CONECT C20 4 C19 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 H232 H231 CONECT C24 4 C23 C25 H242 H241 CONECT C25 4 C24 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 H273 H272 H271 CONECT CA6 4 CA4 OA8 HA62 HA61 CONECT OA8 2 CA6 CA7 CONECT CA7 3 OA8 OA9 C31 CONECT OA9 1 CA7 CONECT C31 4 CA7 C32 H312 H311 CONECT C32 4 C31 C33 H322 H321 CONECT C33 4 C32 C34 H332 H331 CONECT C34 4 C33 C35 H342 H341 CONECT C35 4 C34 C36 H352 H351 CONECT C36 4 C35 C37 H362 H361 CONECT C37 4 C36 C38 H372 H371 CONECT C38 4 C37 C39 H382 H381 CONECT C39 4 C38 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 C45 H442 H441 CONECT C45 4 C44 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 H473 H472 H471 CONECT CB2 4 C1 OB2 HB22 HB21 CONECT OB2 2 CB2 PB2 CONECT PB2 4 OB2 OB3 OB4 OB5 CONECT OB3 1 PB2 CONECT OB4 1 PB2 CONECT OB5 2 PB2 CB3 CONECT CB3 4 OB5 CB4 HB32 HB31 CONECT CB4 4 CB3 OB6 CB6 HB4 CONECT OB6 2 CB4 CB5 CONECT CB5 3 OB6 OB7 C51 CONECT OB7 1 CB5 CONECT C51 4 CB5 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 H532 H531 CONECT C54 4 C53 C55 H542 H541 CONECT C55 4 C54 C56 H552 H551 CONECT C56 4 C55 C57 H562 H561 CONECT C57 4 C56 C58 H572 H571 CONECT C58 4 C57 C59 H582 H581 CONECT C59 4 C58 C60 H592 H591 CONECT C60 4 C59 C61 H602 H601 CONECT C61 4 C60 C62 H612 H611 CONECT C62 4 C61 C63 H622 H621 CONECT C63 4 C62 C64 H632 H631 CONECT C64 4 C63 C65 H642 H641 CONECT C65 4 C64 C66 H652 H651 CONECT C66 4 C65 C67 H662 H661 CONECT C67 4 C66 H673 H672 H671 CONECT CB6 4 CB4 OB8 HB62 HB61 CONECT OB8 2 CB6 CB7 CONECT CB7 3 OB8 OB9 C71 CONECT OB9 1 CB7 CONECT C71 4 CB7 C72 H712 H711 CONECT C72 4 C71 C73 H722 H721 CONECT C73 4 C72 C74 H732 H731 CONECT C74 4 C73 C75 H742 H741 CONECT C75 4 C74 C76 H752 H751 CONECT C76 4 C75 C77 H762 H761 CONECT C77 4 C76 C78 H772 H771 CONECT C78 4 C77 C79 H782 H781 CONECT C79 4 C78 C80 H792 H791 CONECT C80 4 C79 C81 H802 H801 CONECT C81 4 C80 C82 H812 H811 CONECT C82 4 C81 C83 H822 H821 CONECT C83 4 C82 C84 H832 H831 CONECT C84 4 C83 C85 H842 H841 CONECT C85 4 C84 C86 H852 H851 CONECT C86 4 C85 C87 H862 H861 CONECT C87 4 C86 H873 H872 H871 CONECT H1 1 C1 CONECT H1O1 1 O1 CONECT HA22 1 CA2 CONECT HA21 1 CA2 CONECT HA32 1 CA3 CONECT HA31 1 CA3 CONECT HA4 1 CA4 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H273 1 C27 CONECT H272 1 C27 CONECT H271 1 C27 CONECT HA62 1 CA6 CONECT HA61 1 CA6 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H342 1 C34 CONECT H341 1 C34 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H473 1 C47 CONECT H472 1 C47 CONECT H471 1 C47 CONECT HB22 1 CB2 CONECT HB21 1 CB2 CONECT HB32 1 CB3 CONECT HB31 1 CB3 CONECT HB4 1 CB4 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H532 1 C53 CONECT H531 1 C53 CONECT H542 1 C54 CONECT H541 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H562 1 C56 CONECT H561 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H582 1 C58 CONECT H581 1 C58 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H602 1 C60 CONECT H601 1 C60 CONECT H612 1 C61 CONECT H611 1 C61 CONECT H622 1 C62 CONECT H621 1 C62 CONECT H632 1 C63 CONECT H631 1 C63 CONECT H642 1 C64 CONECT H641 1 C64 CONECT H652 1 C65 CONECT H651 1 C65 CONECT H662 1 C66 CONECT H661 1 C66 CONECT H673 1 C67 CONECT H672 1 C67 CONECT H671 1 C67 CONECT HB62 1 CB6 CONECT HB61 1 CB6 CONECT H712 1 C71 CONECT H711 1 C71 CONECT H722 1 C72 CONECT H721 1 C72 CONECT H732 1 C73 CONECT H731 1 C73 CONECT H742 1 C74 CONECT H741 1 C74 CONECT H752 1 C75 CONECT H751 1 C75 CONECT H762 1 C76 CONECT H761 1 C76 CONECT H772 1 C77 CONECT H771 1 C77 CONECT H782 1 C78 CONECT H781 1 C78 CONECT H792 1 C79 CONECT H791 1 C79 CONECT H802 1 C80 CONECT H801 1 C80 CONECT H812 1 C81 CONECT H811 1 C81 CONECT H822 1 C82 CONECT H821 1 C82 CONECT H832 1 C83 CONECT H831 1 C83 CONECT H842 1 C84 CONECT H841 1 C84 CONECT H852 1 C85 CONECT H851 1 C85 CONECT H862 1 C86 CONECT H861 1 C86 CONECT H873 1 C87 CONECT H872 1 C87 CONECT H871 1 C87 END HET CDL 256 HETSYN CDL DIPHOSPHATIDYL GLYCEROL; BIS-(1,2-DIACYL-SN-GLYCERO-3-P HETSYN 2 CDL HOSPHO)-1',3'-SN-GLYCEROL HETNAM CDL CARDIOLIPIN FORMUL CDL C81 H156 O17 P2 2- RESIDUE CDM 58 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H3T CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB C1M CONECT C1M 4 O3B C2M H1M1 H1M2 CONECT C2M 4 C1M O2M C3M H2M1 CONECT O2M 2 C2M H2M2 CONECT C3M 4 C2M C4M C5M O3M CONECT C4M 4 C3M O4M H4M1 H4M2 CONECT C5M 4 C3M H5M1 H5M2 H5M3 CONECT O3M 2 C3M H3M CONECT O4M 2 C4M H4M CONECT H5 1 C5 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H3T 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H2M1 1 C2M CONECT H2M2 1 O2M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H3M 1 O3M CONECT H4M 1 O4M END HET CDM 58 HETNAM CDM 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL FORMUL CDM C14 H25 N3 O14 P2 RESIDUE CDN 197 CONECT PB2 4 OB5 OB2 OB3 OB4 CONECT O1 2 C1 HO11 CONECT OB5 2 PB2 CB3 CONECT OB2 2 PB2 CB2 CONECT OB3 2 PB2 HB31 CONECT OB4 1 PB2 CONECT CB2 4 OB2 C1 HB21 HB22 CONECT C1 4 O1 CB2 CA2 HC11 CONECT CB3 4 OB5 CB4 HB32 HB33 CONECT CB4 4 CB3 CB6 OB6 HB41 CONECT CB6 4 CB4 OB8 HB61 HB62 CONECT OB8 2 CB6 CB7 CONECT OB9 2 CB7 HB91 CONECT CB7 4 OB8 OB9 C71 HB71 CONECT C71 4 CB7 C72 H711 H712 CONECT C72 4 C71 C73 H721 H722 CONECT C73 4 C72 C74 H731 H732 CONECT C74 4 C73 C75 H741 H742 CONECT C75 4 C74 H751 H752 H753 CONECT OB6 2 CB4 CB5 CONECT OB7 2 CB5 HB7O CONECT CB5 4 OB6 OB7 C51 HB51 CONECT C51 4 CB5 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 H581 H582 CONECT C59 4 C58 C60 H591 H592 CONECT C60 4 C59 C61 H601 H602 CONECT C61 4 C60 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 4 C62 C64 H631 H632 CONECT C64 4 C63 H641 H642 H643 CONECT PA1 4 OA5 OA2 OA4 OA3 CONECT OA5 2 PA1 CA3 CONECT OA2 2 PA1 CA2 CONECT OA4 1 PA1 CONECT OA3 2 PA1 HA3O CONECT CA2 4 C1 OA2 HA21 HA22 CONECT CA3 4 OA5 CA4 HA31 HA32 CONECT CA4 4 CA3 CA6 OA6 HA41 CONECT CA6 4 CA4 OA8 HA61 HA62 CONECT OA8 2 CA6 CA7 CONECT OA9 2 CA7 HA91 CONECT CA7 4 OA8 OA9 C31 HA71 CONECT C31 4 CA7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 H421 H422 H423 CONECT OA6 2 CA4 CA5 CONECT OA7 2 CA5 HA7O CONECT CA5 4 OA6 OA7 C11 HA51 CONECT C11 4 CA5 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT HO11 1 O1 CONECT HB31 1 OB3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HC11 1 C1 CONECT HB32 1 CB3 CONECT HB33 1 CB3 CONECT HB41 1 CB4 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HB91 1 OB9 CONECT HB71 1 CB7 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H753 1 C75 CONECT HB7O 1 OB7 CONECT HB51 1 CB5 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT HA3O 1 OA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA41 1 CA4 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA91 1 OA9 CONECT HA71 1 CA7 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT HA7O 1 OA7 CONECT HA51 1 CA5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET CDN 197 HETNAM CDN CARDIOLIPIN FORMUL CDN C58 H120 O17 P2 RESIDUE CDO 65 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 C8 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 N11 H71 H72 CONECT C8 3 C2 N9 N10 CONECT N9 2 C8 HN9 CONECT N10 3 C8 H101 H102 CONECT N11 3 C7 C12 H11 CONECT C12 3 N11 C13 O14 CONECT C13 4 C12 C15 N18 H13 CONECT O14 1 C12 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C13 C17 C19 CONECT C19 3 N18 C20 O21 CONECT C20 4 C19 N22 C27 H20 CONECT O21 1 C19 CONECT N22 3 C20 C23 H22 CONECT C23 4 N22 C24 H231 H232 CONECT C24 3 C23 O25 O26 CONECT O25 2 C24 H25 CONECT O26 1 C24 CONECT C27 4 C20 C28 H271 H272 CONECT C28 4 C27 C29 C33 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C28 C32 H331 H332 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN9 1 N9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 O25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET CDO 65 HETNAM CDO 2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLC HETNAM 2 CDO ARBAMOYL)-2H-PYRROL-1(5H)-YL)-3-CYCLOHEXYL-1-OXOPROPAN- HETNAM 3 CDO 2-YLAMINO)ACETIC ACID FORMUL CDO C23 H32 N6 O4 RESIDUE CDP 40 CONECT O3B 2 PB HO3 CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HO2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO1 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O2A CONECT HO2 1 O2B CONECT HO3 1 O3B END HET CDP 40 HETNAM CDP CYTIDINE-5'-DIPHOSPHATE FORMUL CDP C9 H15 N3 O11 P2 RESIDUE CDQ 39 CONECT C1 3 C2 C6 CL25 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C4 C8 C11 CONECT C11 4 N10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O24 CONECT C16 3 C15 C17 O21 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 HO19 CONECT O20 1 C18 CONECT O21 2 C16 C22 CONECT C22 4 O21 C23 H22 H22A CONECT C23 4 C22 O24 H23 H23A CONECT O24 2 C15 C23 CONECT CL25 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO19 1 O19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET CDQ 39 HETNAM CDQ 6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2, HETNAM 2 CDQ 3-dihydro-1,4-benzodioxine-5-carboxylic acid FORMUL CDQ C18 H14 Cl1 N1 O5 RESIDUE CDR 21 CONECT OGL 2 C1 HOG CONECT C1 4 OGL C2 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O1 C6 H5 CONECT O1 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HOG 1 OGL CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET CDR 21 HETNAM CDR 2,3-DIDEOXYFUCOSE FORMUL CDR C6 H12 O3 RESIDUE CDS 53 CONECT O23 1 C22 CONECT C22 3 O23 C24 N21 CONECT C24 3 C22 C28 N25 CONECT C28 3 C24 N32 C29 CONECT N32 2 C28 C31 CONECT C31 3 N32 N33 S30 CONECT N33 3 C31 H331 H332 CONECT S30 2 C31 C29 CONECT C29 3 C28 S30 H29 CONECT N25 2 C24 O26 CONECT O26 2 N25 C27 CONECT C27 4 O26 H271 H272 H273 CONECT N21 3 C22 C7 HN21 CONECT C7 4 N21 C8 C6 H7 CONECT C8 3 C7 O9 H8 CONECT O9 1 C8 CONECT C6 4 C7 S1 N5 H6 CONECT S1 2 C6 C2 CONECT N5 3 C6 C4 HN5 CONECT C4 3 N5 C10 C3 CONECT C10 3 C4 O12 O11 CONECT O12 1 C10 CONECT O11 2 C10 HO11 CONECT C3 3 C4 C2 C13 CONECT C2 4 S1 C3 H21 H22 CONECT C13 3 C3 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C19 S16 CONECT C19 3 C15 C20 N18 CONECT C20 4 C19 H201 H202 H203 CONECT N18 2 C19 C17 CONECT C17 3 N18 S16 H17 CONECT S16 2 C15 C17 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H29 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN21 1 N21 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H6 1 C6 CONECT HN5 1 N5 CONECT HO11 1 O11 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H17 1 C17 END HET CDS 53 HETNAM CDS (2R)-2-[(1R)-1-{[(2Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(M HETNAM 2 CDS ETHOXYIMINO)ACETYL]AMINO}-2-OXOETHYL]-5-[(Z)-2-(4-METHY HETNAM 3 CDS L-1,3-THIAZOL-5-YL)VINYL]-3,6-DIHYDRO-2H-1,3-THIAZINE-4 HETNAM 4 CDS -CARBOXYLIC ACID FORMUL CDS C19 H20 N6 O5 S3 RESIDUE CDT 24 CONECT NT 3 CT HT1 HT2 CONECT CT 3 NT OT N CONECT OT 1 CT CONECT N 3 CT CA HN1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HT1 1 NT CONECT HT2 1 NT CONECT HN1 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET CDT 24 HETSYN CDT N-CARBAMYL-D-METHIONINE HETNAM CDT 4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID FORMUL CDT C6 H12 N2 O3 S1 RESIDUE CDU 54 CONECT C1 4 C2 C6 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 N1 HC51 CONECT C6 4 C1 C5 HC61 HC62 CONECT N1 3 C5 C8 HN1 CONECT C8 3 N1 O N2 CONECT O 1 C8 CONECT N2 3 C8 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CDU 54 HETNAM CDU N-CYCLOHEXYL-N'-DECYLUREA FORMUL CDU C17 H34 N2 O1 RESIDUE CDV 23 CONECT NT 3 CT HT1 HT2 CONECT CT 3 NT OT N CONECT OT 1 CT CONECT N 3 CT CA HN1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HT1 1 NT CONECT HT2 1 NT CONECT HN1 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET CDV 23 HETSYN CDV N-CARBAMYL-D-VALINE HETNAM CDV 3-METHYL-2-UREIDO-BUTYRIC ACID FORMUL CDV C6 H12 N2 O3 RESIDUE CDW 32 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H51 H52 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H21 H22 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C6 CONECT C4 3 N3 C5 H41C CONECT C6 4 N1 N3 C5 H6 CONECT C5 3 C4 C6 H51C CONECT OP3 2 P HP3 CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT H51 1 C5' CONECT H52 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H21 1 C2' CONECT H22 1 C2' CONECT H6 1 C6 CONECT H41C 1 C4 CONECT H51C 1 C5 END HET CDW 32 HETNAM CDW (4R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURAN HETNAM 2 CDW OSYL)-1,3-DIAZABICYCLO[2.2.0]HEX-5-EN-2-ONE FORMUL CDW C9 H13 N2 O7 P1 RESIDUE CDX 35 CONECT OAO 1 CAP CONECT CAP 3 OAO NAI CAQ CONECT NAI 3 CAP CAC HAI CONECT CAC 3 NAI OAB CAD CONECT OAB 1 CAC CONECT CAD 4 CAC NAJ HAD1 HAD2 CONECT CAQ 4 CAP NAJ HAQ1 HAQ2 CONECT NAJ 3 CAD CAQ CAK CONECT CAK 4 NAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAE NAM HAL CONECT CAE 4 CAL HAE1 HAE2 HAE3 CONECT NAM 3 CAL CAR CAF CONECT CAR 4 NAM CAS HAR1 HAR2 CONECT CAS 3 CAR OAT NAN CONECT OAT 1 CAS CONECT NAN 3 CAS CAG HAN CONECT CAG 3 NAN CAF OAH CONECT CAF 4 NAM CAG HAF1 HAF2 CONECT OAH 1 CAG CONECT HAI 1 NAI CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL 1 CAL CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAN 1 NAN CONECT HAF1 1 CAF CONECT HAF2 1 CAF END HET CDX 35 HETSYN CDX ICRF-187 HETNAM CDX (S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BIS-2,6-PIPERAZINEDIO HETNAM 2 CDX NE FORMUL CDX C11 H16 N4 O4 RESIDUE CDY 30 CONECT O5' 2 C5' HO5 CONECT C5' 4 O5' C4' HC51 HC52 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' HC31 HC32 CONECT C2' 4 C3' C1' HC21 HC22 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 CL N1 CONECT CL 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HO5 1 O5' CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT H4' 1 C4' CONECT HC31 1 C3' CONECT HC32 1 C3' CONECT HC21 1 C2' CONECT HC22 1 C2' CONECT H1' 1 C1' CONECT HC8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET CDY 30 HETNAM CDY 2-CHLORODIDEOXYADENOSINE FORMUL CDY C10 H12 Cl1 N5 O2 RESIDUE CDZ 65 CONECT CAC 4 CAT HAC HACA HACB CONECT CAT 3 CAC CAD CAN CONECT CAD 4 CAT HAD HADA HADB CONECT CAN 3 CAT CAQ HAN CONECT CAQ 4 CAN CBC HAQ HAQA CONECT CBC 4 CAQ CAR CAW CAY CONECT CAR 4 CBC CAO HAR HARA CONECT CAO 3 CAR CAU HAO CONECT CAU 3 CAO CAF CAE CONECT CAF 4 CAU HAF HAFA HAFB CONECT CAE 4 CAU HAE HAEA HAEB CONECT CAW 3 CBC OAJ CAZ CONECT OAJ 2 CAW H36 CONECT CAY 3 CBC OAL CBA CONECT OAL 1 CAY CONECT CBA 3 CAY CAV CAX CONECT CAV 3 CBA OAI CBB CONECT OAI 1 CAV CONECT CBB 4 CAV CAH CAG HBB CONECT CAH 4 CBB HAH HAHA HAHB CONECT CAG 4 CBB HAG HAGA HAGB CONECT CAX 3 CBA OAK CAZ CONECT OAK 2 CAX HOAK CONECT CAZ 3 CAW CAX CAP CONECT CAP 4 CAZ CAM HAP HAPA CONECT CAM 3 CAP CAS HAM CONECT CAS 3 CAM CAB CAA CONECT CAB 4 CAS HAB HABA HABB CONECT CAA 4 CAS HAA HAAA HAAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAO 1 CAO CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HBB 1 CBB CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HOAK 1 OAK CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAM 1 CAM CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT H36 1 OAJ END HET CDZ 65 HETNAM CDZ 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-me HETNAM 2 CDZ thylpropanoyl)cyclohexa-2,4-dien-1-one FORMUL CDZ C25 H36 O4 RESIDUE CE 1 END HET CE 1 HETNAM CE CERIUM (III) ION FORMUL CE Ce1 3+ RESIDUE CE0 59 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB HBA CONECT OG 2 CB C8 CONECT OXT 2 C HXT CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2 H2A CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3' H3'A H3'B CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4B CONECT N5 3 C4 C6 HN5 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 OG C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 N16 C14 H13 CONECT N16 3 C13 O17 HN16 CONECT O17 2 N16 C18 CONECT C18 4 O17 H18 H18A H18B CONECT C14 4 C13 C15 N19 H14 CONECT C15 4 C14 S16 H15 H15A CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 HN18 HN1A CONECT N19 2 C14 C17 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HBA 1 CB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H3'B 1 C3' CONECT HO4B 1 O4B CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN18 1 N18 CONECT HN1A 1 N18 END HET CE0 59 HETNAM CE0 (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)- HETNAM 2 CE0 2-[(4S)-2-amino-4,5-dihydro-1,3-thiazol-4-yl]-2-(methox HETNAM 3 CE0 yamino)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2 HETNAM 4 CE0 H-1,3-thiazine-4-carboxylic acid FORMUL CE0 C17 H26 N6 O8 S2 RESIDUE CE1 95 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 O34 H331 H332 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 4 C35 O37 H361 H362 CONECT O37 2 C36 H37 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 O37 END HET CE1 95 HETSYN CE1 THESIT HETNAM CE1 O-DODECANYL OCTAETHYLENE GLYCOL FORMUL CE1 C28 H58 O9 RESIDUE CE2 31 CONECT C12 4 C7 H121 H122 H123 CONECT C7 4 C12 C5 C13 C14 CONECT C5 3 C7 C3 O8 CONECT C3 3 C5 C2 C6 CONECT C2 3 C3 O4 N1 CONECT O4 1 C2 CONECT N1 2 C2 O8 CONECT O8 2 C5 N1 CONECT C6 4 C3 C11 H61 H62 CONECT C11 4 C6 C25 N24 H11 CONECT C25 3 C11 O28 O27 CONECT O28 1 C25 CONECT O27 1 C25 CONECT N24 4 C11 H241 H242 H243 CONECT C13 4 C7 H131 H132 H133 CONECT C14 4 C7 H141 H142 H143 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C11 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H243 1 N24 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET CE2 31 HETSYN CE2 (S)-ATPA, (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYL-ISOXAZO HETSYN 2 CE2 L-4-YL)PROPIONIC ACID HETNAM CE2 3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE FORMUL CE2 C10 H15 N2 O4 1- RESIDUE CE3 47 CONECT C 4 C1 S N HC CONECT C1 4 C C5 N1 H1 CONECT S 2 C C2 CONECT C2 4 S C3 H21 H22 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 N C12 CONECT N 3 C C4 C5 CONECT C5 3 C1 N O CONECT O 1 C5 CONECT N1 3 C1 C6 HN1 CONECT C6 3 N1 O2 C7 CONECT O2 1 C6 CONECT C7 3 C6 N2 C14 CONECT N2 2 C7 O1 CONECT O1 2 N2 C8 CONECT C8 4 O1 H81 H82 H83 CONECT C14 3 C7 N3 C13 CONECT N3 2 C14 C15 CONECT C15 3 N3 N4 S1 CONECT N4 3 C15 H41 H42 CONECT S1 2 C15 C13 CONECT C13 3 C14 S1 H13 CONECT C9 4 C3 O3 H91 H92 CONECT O3 2 C9 C10 CONECT C10 3 O3 O4 C11 CONECT O4 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 C4 O5 O6 CONECT O5 1 C12 CONECT O6 2 C12 HO6 CONECT HC 1 C CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN1 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H13 1 C13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO6 1 O6 END HET CE3 47 HETSYN CE3 CEFOTAXIME HETNAM CE3 (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thi HETNAM 2 CE3 azol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia- HETNAM 3 CE3 1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid FORMUL CE3 C16 H17 N5 O7 S2 RESIDUE CE5 108 CONECT O2E 2 C2E HO2E CONECT C2E 4 O2E C3E C1E H2E CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E HO3E CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C4E HO4E CONECT C5E 4 C4E C6E O5E H5E CONECT C6E 4 C5E O6E H6E1 H6E2 CONECT O6E 2 C6E HO6E CONECT O5E 2 C5E C1E CONECT C1E 4 C2E O5E O4D H1E CONECT O4D 2 C1E C4D CONECT C4D 4 O4D C5D C3D H4D CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C5D C1D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O6D 2 C6D HO6D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3D CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2D CONECT C1D 4 O5D C2D O4C H1D CONECT O4C 2 C1D C4C CONECT C4C 4 O4C C5C C3C H4C CONECT C5C 4 C4C O5C C6C H5C CONECT O5C 2 C5C C1C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O6C 2 C6C HO6C CONECT C3C 4 C4C O3C C2C H3C CONECT O3C 2 C3C HO3C CONECT C2C 4 C3C O2C C1C H2C CONECT O2C 2 C2C HO2C CONECT C1C 4 O5C C2C O4B H1C CONECT O4B 2 C1C C4B CONECT C4B 4 O4B C5B C3B H4B CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C5B C1B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O6B 2 C6B HO6B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2B CONECT C1B 4 O5B C2B O4A H1B CONECT O4A 2 C1B C4A CONECT C4A 4 O4A C3A C5A H4A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HO3A CONECT C2A 4 C3A O2A C1A H2A CONECT O2A 2 C2A HO2A CONECT C1A 4 C2A O1A O5A H1A CONECT O1A 2 C1A HO1A CONECT O5A 2 C1A C5A CONECT C5A 4 C4A O5A C6A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 C6A HO6A CONECT HO2E 1 O2E CONECT H2E 1 C2E CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H4E 1 C4E CONECT HO4E 1 O4E CONECT H5E 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT HO6E 1 O6E CONECT H1E 1 C1E CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HO6D 1 O6D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H1D 1 C1D CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HO6C 1 O6C CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H1C 1 C1C CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO6B 1 O6B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H1B 1 C1B CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H1A 1 C1A CONECT HO1A 1 O1A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6A 1 O6A END HET CE5 108 HETNAM CE5 CELLOPENTAOSE FORMUL CE5 C30 H52 O26 RESIDUE CE6 129 CONECT C1A 4 C2A O5A O1A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HO2C CONECT O3C 2 C3C HO3C CONECT O4C 2 C4C C1D CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HO6C CONECT C1D 4 O4C C2D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O2D 2 C2D HO2D CONECT O3D 2 C3D HO3D CONECT O4D 2 C4D C1E CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HO6D CONECT O2F 2 C2F HO2F CONECT C2F 4 O2F C3F C1F H2F CONECT C3F 4 C2F O3F C4F H3F CONECT O3F 2 C3F HO3F CONECT C4F 4 C3F O4F C5F H4F CONECT O4F 2 C4F HO4F CONECT C5F 4 C4F C6F O5F H5F CONECT C6F 4 C5F O6F H6F1 H6F2 CONECT O6F 2 C6F HO6F CONECT O5F 2 C5F C1F CONECT C1F 4 C2F O5F O4E H1F CONECT O4E 2 C1F C4E CONECT C4E 4 O4E C5E C3E H4E CONECT C5E 4 C4E O5E C6E H5E CONECT O5E 2 C5E C1E CONECT C6E 4 C5E O6E H6E1 H6E2 CONECT O6E 2 C6E HO6E CONECT C3E 4 C4E O3E C2E H3E CONECT O3E 2 C3E HO3E CONECT C2E 4 C3E O2E C1E H2E CONECT O2E 2 C2E HO2E CONECT C1E 4 O4D O5E C2E H1E CONECT O1A 2 C1A HO1A CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HO2C 1 O2C CONECT HO3C 1 O3C CONECT HO6C 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HO2D 1 O2D CONECT HO3D 1 O3D CONECT HO6D 1 O6D CONECT HO2F 1 O2F CONECT H2F 1 C2F CONECT H3F 1 C3F CONECT HO3F 1 O3F CONECT H4F 1 C4F CONECT HO4F 1 O4F CONECT H5F 1 C5F CONECT H6F1 1 C6F CONECT H6F2 1 C6F CONECT HO6F 1 O6F CONECT H1F 1 C1F CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT HO6E 1 O6E CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H1E 1 C1E CONECT HO1A 1 O1A END HET CE6 129 HETNAM CE6 CELLOHEXAOSE FORMUL CE6 C36 H62 O31 RESIDUE CE8 171 CONECT O2H 2 C2H HO2H CONECT C2H 4 O2H C3H C1H H2H CONECT C3H 4 C2H O3H C4H H3H CONECT O3H 2 C3H HO3H CONECT C4H 4 C3H O4H C5H H4H CONECT O4H 2 C4H HO4H CONECT C5H 4 C4H C6H O5H H5H CONECT C6H 4 C5H O6H H6H1 H6H2 CONECT O6H 2 C6H HO6H CONECT O5H 2 C5H C1H CONECT C1H 4 C2H O5H O4G H1H CONECT O4G 2 C1H C4G CONECT C4G 4 O4G C5G C3G H4G CONECT C5G 4 C4G O5G C6G H5G CONECT O5G 2 C5G C1G CONECT C6G 4 C5G O6G H6G1 H6G2 CONECT O6G 2 C6G HO6G CONECT C3G 4 C4G O3G C2G H3G CONECT O3G 2 C3G HO3G CONECT C2G 4 C3G O2G C1G H2G CONECT O2G 2 C2G HO2G CONECT C1G 4 O5G C2G O4F H1G CONECT O4F 2 C1G C4F CONECT C4F 4 O4F C5F C3F H4F CONECT C5F 4 C4F O5F C6F H5F CONECT O5F 2 C5F C1F CONECT C6F 4 C5F O6F H6F1 H6F2 CONECT O6F 2 C6F HO6F CONECT C3F 4 C4F O3F C2F H3F CONECT O3F 2 C3F HO3F CONECT C2F 4 C3F O2F C1F H2F CONECT O2F 2 C2F HO2F CONECT C1F 4 O5F C2F O4E H1F CONECT O4E 2 C1F C4E CONECT C4E 4 O4E C5E C3E H4E CONECT C5E 4 C4E O5E C6E H5E CONECT O5E 2 C5E C1E CONECT C6E 4 C5E O6E H6E1 H6E2 CONECT O6E 2 C6E HO6E CONECT C3E 4 C4E O3E C2E H3E CONECT O3E 2 C3E HO3E CONECT C2E 4 C3E O2E C1E H2E CONECT O2E 2 C2E HO2E CONECT C1E 4 O5E C2E O4D H1E CONECT O4D 2 C1E C4D CONECT C4D 4 O4D C5D C3D H4D CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C5D C1D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O6D 2 C6D HO6D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3D CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2D CONECT C1D 4 O5D C2D O4C H1D CONECT O4C 2 C1D C4C CONECT C4C 4 O4C C5C C3C H4C CONECT C5C 4 C4C O5C C6C H5C CONECT O5C 2 C5C C1C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O6C 2 C6C HO6C CONECT C3C 4 C4C O3C C2C H3C CONECT O3C 2 C3C HO3C CONECT C2C 4 C3C O2C C1C H2C CONECT O2C 2 C2C HO2C CONECT C1C 4 O5C C2C O4B H1C CONECT O4B 2 C1C C4B CONECT C4B 4 O4B C5B C3B H4B CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C5B C1B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O6B 2 C6B HO6B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2B CONECT C1B 4 O5B C2B O4A H1B CONECT O4A 2 C1B C4A CONECT C4A 4 O4A C3A C5A H4A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HO3A CONECT C2A 4 C3A O2A C1A H2A CONECT O2A 2 C2A HO2A CONECT C1A 4 C2A O1A O5A H1A CONECT O1A 2 C1A HO1A CONECT O5A 2 C1A C5A CONECT C5A 4 C4A O5A C6A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 C6A HO6A CONECT HO2H 1 O2H CONECT H2H 1 C2H CONECT H3H 1 C3H CONECT HO3H 1 O3H CONECT H4H 1 C4H CONECT HO4H 1 O4H CONECT H5H 1 C5H CONECT H6H1 1 C6H CONECT H6H2 1 C6H CONECT HO6H 1 O6H CONECT H1H 1 C1H CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT HO6G 1 O6G CONECT H3G 1 C3G CONECT HO3G 1 O3G CONECT H2G 1 C2G CONECT HO2G 1 O2G CONECT H1G 1 C1G CONECT H4F 1 C4F CONECT H5F 1 C5F CONECT H6F1 1 C6F CONECT H6F2 1 C6F CONECT HO6F 1 O6F CONECT H3F 1 C3F CONECT HO3F 1 O3F CONECT H2F 1 C2F CONECT HO2F 1 O2F CONECT H1F 1 C1F CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT HO6E 1 O6E CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H1E 1 C1E CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HO6D 1 O6D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H1D 1 C1D CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HO6C 1 O6C CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H1C 1 C1C CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO6B 1 O6B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H1B 1 C1B CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H1A 1 C1A CONECT HO1A 1 O1A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6A 1 O6A END HET CE8 171 HETNAM CE8 CELLOOCTAOSE FORMUL CE8 C48 H82 O41 RESIDUE CE9 102 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 O34 H331 H332 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 4 C35 O37 H361 H362 CONECT O37 2 C36 C38 CONECT C38 4 O37 C39 H381 H382 CONECT C39 4 C38 OXT H391 H392 CONECT OXT 2 C39 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HXT 1 OXT END HET CE9 102 HETSYN CE9 POLYDOCANOL; THESIT HETNAM CE9 DODECYL NONA ETHYLENE GLYCOL ETHER FORMUL CE9 C30 H62 O10 RESIDUE CEA 15 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB O1 CONECT O1 2 SG HO1 CONECT O 1 C CONECT C 3 CA O OXT CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO1 1 O1 CONECT HXT 1 OXT END HET CEA 15 HETSYN CEA CYSTEINE SULFENIC ACID HETNAM CEA S-HYDROXY-CYSTEINE FORMUL CEA C3 H7 N1 O3 S1 RESIDUE CEB 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 CL2 N3 CONECT CL2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N7 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N13 CONECT N7 3 C4 C8 HN7 CONECT C8 4 N7 C9 C10 C12 CONECT C9 2 C8 N9 CONECT N9 1 C9 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C8 H121 H122 H123 CONECT N13 3 C6 C14 HN3 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET CEB 32 HETSYN CEB DG-420314 HETNAM CEB 2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1, HETNAM 2 CEB 3,5-TRIAZINE FORMUL CEB C10 H15 Cl1 N6 RESIDUE CEC 12 CONECT C1 3 O1 N1 H11 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 CL1 H31 H32 CONECT CL1 1 C3 CONECT H11 1 C1 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET CEC 12 HETNAM CEC CHLOROETHYLCARBAMOYL GROUP FORMUL CEC C3 H6 Cl1 N1 O1 RESIDUE CED 38 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3'1 H3'2 H3'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4 CONECT N5 3 C4 C6 HN5 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9 H8 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN1 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO4 1 O4B CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET CED 38 HETSYN CED DEGRADED CEPHALORIDINE, open form HETNAM CED 5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL HETNAM 2 CED ]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL CED C14 H16 N2 O4 S2 RESIDUE CEE 18 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 C2' H1' H1'A CONECT C2' 4 C1' CL1 H2' H2'A CONECT CL1 1 C2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' END HET CEE 18 HETNAM CEE (2-chloroethyl)benzene FORMUL CEE C8 H9 Cl1 RESIDUE CEF 49 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 O2' H3'1 H3'2 CONECT C2' 3 O1' O2' C1' CONECT O1' 1 C2' CONECT O2' 2 C3' C2' CONECT C1' 4 C2' H1'1 H1'2 H1'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4 CONECT N5 3 C4 C6 HN2 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9 H88 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN1 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 HN81 HN82 CONECT N19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT HO4 1 O4B CONECT H6 1 C6 CONECT H7 1 C7 CONECT H88 1 C8 CONECT HN1 1 N10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H15 1 C15 CONECT HN81 1 N18 CONECT HN82 1 N18 CONECT HN2 1 N5 END HET CEF 49 HETNAM CEF CEFOTAXIME GROUP FORMUL CEF C16 H19 N5 O7 S2 RESIDUE CEG 31 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6A H6B CONECT C7 4 C8 C9 O4 O6 CONECT C8 3 C7 O8A O8B CONECT C9 4 C7 H9A H9B H9C CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 C7 CONECT O5 2 C1 C5 CONECT O6 2 C6 C7 CONECT O8A 1 C8 CONECT O8B 2 C8 HOB8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H9C 1 C9 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HOB8 1 O8B END HET CEG 31 HETNAM CEG 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-GLUCOSE FORMUL CEG C9 H14 O8 RESIDUE CEH 94 CONECT S1 2 C1 C4 CONECT C1 4 S1 C2 H11 H12A CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C6 CONECT N1 3 C3 C4 HN1 CONECT C4 4 S1 N1 C7 H4 CONECT C5 4 C2 C17 H51 H52 CONECT C6 3 C3 O1 O2 CONECT O1 1 C6 CONECT O2 2 C6 HO2 CONECT O3 1 C8 CONECT N2 3 C7 C9 HN2 CONECT C7 4 C4 N2 C8 H7 CONECT C8 3 O3 C7 O13 CONECT C9 3 N2 C10 O11 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O11 1 C9 CONECT C17 4 C5 C18 H171 H172 CONECT C18 4 C17 C19 N4 H18 CONECT C19 3 C18 O4 N3 CONECT N4 3 C18 C24 HN4 CONECT O4 1 C19 CONECT N3 3 C19 C27 HN3 CONECT C24 3 N4 O7 C20 CONECT O7 1 C24 CONECT C20 4 C24 C21 H201 H202 CONECT C25 4 C30 H251 H252 H253 CONECT C27 4 N3 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 3 C27 O8 N6 CONECT O8 1 C29 CONECT N6 3 C29 C30 HN6 CONECT C30 4 C25 N6 C31 H30 CONECT C31 3 C30 O9 O10 CONECT O9 1 C31 CONECT O10 2 C31 HO10 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 N5 H22 CONECT C23 3 C22 O5 O6 CONECT N5 3 C22 C26 HN5 CONECT C26 3 N5 C32 O12 CONECT O5 2 C23 HO5 CONECT O6 1 C23 CONECT O13 2 C8 HO13 CONECT C32 4 C26 H321 H322 H323 CONECT O12 1 C26 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT HN4 1 N4 CONECT HN3 1 N3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN6 1 N6 CONECT H30 1 C30 CONECT HO10 1 O10 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT HN5 1 N5 CONECT HO5 1 O5 CONECT HO13 1 O13 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET CEH 94 HETSYN CEH CEPHALOSPORIN ANALOG HETNAM CEH 5-{3-(S)-(4-(R)-ACETYLAMINO-4-CARBOXY-BUTYRYLAMINO)-3-[ HETNAM 2 CEH 1-(R)-(1-(R)-CARBOXY-ETHYLCARBAMOYL)-ETHYLCARBAMOYL]-PR HETNAM 3 CEH OPYL}-2-(CARBOXY-PHENYLACETYLAMINO-METHYL)-3,6-DIHYDRO- HETNAM 4 CEH 2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL CEH C32 H42 N6 O13 S1 RESIDUE CEI 52 CONECT O33 1 C2 CONECT C2 3 O33 C10 N1 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O17 C15 CONECT O17 2 C14 H17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1 3 C2 C9 HN1 CONECT C9 3 N1 C8 N4 CONECT C8 3 C9 C26 N7 CONECT C26 4 C8 C27 H261 H262 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT N7 2 C8 C6 CONECT C6 3 N7 C5 C19 CONECT C5 3 C6 N4 H5 CONECT N4 2 C9 C5 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O25 C23 CONECT O25 2 C22 H25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 O17 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 O25 CONECT H23 1 C23 CONECT H24 1 C24 END HET CEI 52 HETSYN CEI COELENTERAMIDE HETNAM CEI N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDRO HETNAM 2 CEI XYPHENYL)ACETAMIDE FORMUL CEI C25 H21 N3 O3 RESIDUE CEJ 13 CONECT C1 4 C2 C5 H1C1 H1C2 CONECT O3 1 C2 CONECT C2 3 C1 O3 C10 CONECT C7 3 C5 O8 C10 CONECT C5 4 C1 C7 H5C1 H5C2 CONECT O8 1 C7 CONECT C10 4 C2 C7 H101 H102 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 END HET CEJ 13 HETNAM CEJ CYCLOPENTANE-1,3-DIONE FORMUL CEJ C5 H6 O2 RESIDUE CEK 59 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 O18 CONECT C6 4 C5 C7 C12 C17 CONECT C7 3 C6 C8 O10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 O19 CONECT O10 2 C7 C11 CONECT C11 3 O10 C12 C13 CONECT C12 3 C6 C11 C16 CONECT C13 3 C11 C14 C23 CONECT C14 3 C13 C15 O21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 O20 CONECT C17 4 C6 H17 H17A H17B CONECT O18 1 C5 CONECT O19 2 C9 HO19 CONECT O20 2 C16 HO20 CONECT O21 2 C14 C22 CONECT C22 4 O21 H22 H22A H22B CONECT C23 3 C13 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 C36 CONECT C29 3 C28 C30 C33 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT C33 3 C29 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C28 C35 H36 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HO19 1 O19 CONECT HO20 1 O20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H8 1 C8 END HET CEK 59 HETSYN CEK (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(nap HETSYN 2 CEK hthalen-1-ylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan HETSYN 3 CEK -4-carboxamide HETNAM CEK (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(1-n HETNAM 2 CEK aphthylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-ca HETNAM 3 CEK rboxamide FORMUL CEK C28 H23 N1 O7 RESIDUE CEL 40 CONECT S1 4 C15 N3 O2 O1 CONECT C15 3 S1 C14 C16 CONECT C14 3 C15 C13 H14C CONECT C13 3 C14 C12 H13C CONECT C12 3 C13 C17 N2 CONECT C17 3 C12 C16 H17C CONECT C16 3 C15 C17 H16C CONECT N2 3 C12 C3 N1 CONECT C3 3 N2 C5 C2 CONECT C5 3 C3 C10 C6 CONECT C10 3 C5 C9 H10C CONECT C9 3 C10 C8 HC9 CONECT C8 3 C9 C11 C7 CONECT C11 4 C8 H111 H112 H113 CONECT C7 3 C8 C6 HC7 CONECT C6 3 C5 C7 HC6 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C2 C4 N1 CONECT C4 4 C1 F3 F2 F1 CONECT F3 1 C4 CONECT F2 1 C4 CONECT F1 1 C4 CONECT N1 2 N2 C1 CONECT N3 3 S1 HN31 HN32 CONECT O2 1 S1 CONECT O1 1 S1 CONECT H14C 1 C14 CONECT H13C 1 C13 CONECT H17C 1 C17 CONECT H16C 1 C16 CONECT H10C 1 C10 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HC2 1 C2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET CEL 40 HETSYN CEL CELECOXIB HETNAM CEL 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1- HETNAM 2 CEL YL]BENZENESULFONAMIDE FORMUL CEL C17 H14 F3 N3 O2 S1 RESIDUE CEM 25 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C9 H2 CONECT C3 4 C2 N4 C12 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT C9 4 C2 C10 H91 H92 CONECT C10 3 C9 O11 H10 CONECT O11 1 C10 CONECT C12 3 C3 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HO14 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO14 1 O14 END HET CEM 25 HETNAM CEM N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-CISPROPENY HETNAM 2 CEM L)AMINE FORMUL CEM C8 H11 N1 O5 RESIDUE CEN 44 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 N5 C10 CONECT N5 3 C4 C6 C8 CONECT C6 4 S1 N5 C7 HC6 CONECT C7 4 C6 C8 N14 HC7 CONECT C8 3 N5 C7 O9 CONECT O9 1 C8 CONECT C13 4 C3 O3 H131 H132 CONECT N14 3 C7 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C5 H171 H172 CONECT C1 3 O2 O3 C CONECT O2 1 C1 CONECT O3 2 C13 C1 CONECT C 4 C1 HC1 HC2 HC3 CONECT C5 4 C17 C9 HC51 HC52 CONECT C9 4 C5 C11 HC91 HC92 CONECT C11 3 C9 O O1 CONECT O 2 C11 HO CONECT O1 1 C11 CONECT C10 3 C4 O4 O5 CONECT O4 2 C10 HO4 CONECT O5 1 C10 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO 1 O CONECT HO4 1 O4 END HET CEN 44 HETSYN CEN GLUTARYL 7-AMINO CEPHALOSPORANIC ACID HETNAM CEN 7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID FORMUL CEN C15 H18 N2 O8 S1 RESIDUE CEO 36 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 H3'1 H3'2 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4A CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 HC6 CONECT C7 4 C6 C8 N10 HC7 CONECT C8 3 C7 O9 HC8 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4A 1 O4A CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET CEO 36 HETSYN CEO HYDROLYZED CEPHALOTHIN HETNAM CEO 5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ET HETNAM 2 CEO HYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL CEO C14 H14 N2 O4 S2 RESIDUE CEP 44 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 C2' H3'1 H3'2 CONECT C2' 3 C3' O1' O2' CONECT O1' 1 C2' CONECT O2' 2 C2' C1' CONECT C1' 4 O2' H1'1 H1'2 H1'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4 CONECT N5 3 C4 C6 HN2 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9 H88 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN1 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT HO4 1 O4B CONECT H6 1 C6 CONECT H7 1 C7 CONECT H88 1 C8 CONECT HN1 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN2 1 N5 END HET CEP 44 HETNAM CEP CEPHALOTHIN GROUP FORMUL CEP C16 H18 N2 O6 S2 RESIDUE CEQ 20 CONECT SI1 4 C2 C3 C4 C5 CONECT C2 4 SI1 H21 H22 H23 CONECT C3 4 SI1 H31 H32 H33 CONECT C4 4 SI1 H41 H42 H43 CONECT C5 4 SI1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET CEQ 20 HETNAM CEQ ETHYL-TRIMETHYL-SILANE FORMUL CEQ C5 H14 Si1 RESIDUE CER 35 CONECT C1 3 N1 C2 O2 CONECT N1 3 C1 HN11 HN12 CONECT O1 1 C4 CONECT C2 4 C1 C3 H21 H22 CONECT O2 1 C1 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO3 CONECT C4 3 O1 C3 C5 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 4 C11 H121 H122 H123 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT HO3 1 O3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET CER 35 HETSYN CER CERULENIN HETNAM CER (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMI HETNAM 2 CER DE FORMUL CER C12 H19 N1 O3 RESIDUE CES 43 CONECT C14 3 O15 C19 C13 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 H16 CONECT C17 3 C16 C19 H17 CONECT C19 3 C14 C17 H19 CONECT C18 4 O17 H183 H182 H181 CONECT O17 2 C18 N16 CONECT N16 2 O17 C13 CONECT C13 3 C14 N16 C11 CONECT C4' 3 O4A O4B C4 CONECT O4A 2 C4' H4O CONECT O4B 1 C4' CONECT O9 1 C8 CONECT C8 3 O9 C7 O9A CONECT C3' 4 C3 H3'3 H3'2 H3'1 CONECT C3 3 C3' C2 C4 CONECT C2 4 C3 S1 H21 H22 CONECT S1 2 C2 C6 CONECT C6 4 S1 N5 C7 H6 CONECT N5 3 C6 C4 HN5 CONECT C4 3 C4' C3 N5 CONECT C7 4 C8 C6 N10 H7 CONECT N10 3 C7 C11 H10 CONECT C11 3 C13 N10 O12 CONECT O12 1 C11 CONECT O9A 2 C8 HO9 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H4O 1 O4A CONECT H3'3 1 C3' CONECT H3'2 1 C3' CONECT H3'1 1 C3' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H6 1 C6 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H10 1 N10 CONECT HO9 1 O9A END HET CES 43 HETSYN CES CEFUROXIME (INHIBITION FORM) HETNAM CES 2-[CARBOXY-(2-FURAN-2-YL-2-METHOXYIMINO-ACETYLAMINO)-ME HETNAM 2 CES THYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLI HETNAM 3 CES C ACID FORMUL CES C15 H17 N3 O7 S1 RESIDUE CET 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 CL2 N3 CONECT CL2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N7 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N13 CONECT N7 3 C4 C8 HN7 CONECT C8 4 N7 C9 C10 C12 CONECT C9 2 C8 N9 CONECT N9 1 C9 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C8 H121 H122 H123 CONECT N13 3 C6 C14 HN3 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET CET 32 HETSYN CET DG-420315 HETNAM CET 2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1, HETNAM 2 CET 3,5-TRIAZINE FORMUL CET C10 H15 Cl1 N6 RESIDUE CEV 36 CONECT O1 2 C3 C84 CONECT C3 4 O1 C5 H3 H3A CONECT C5 4 C3 H5 H5A H5B CONECT N49 3 C57 HN49 HN4A CONECT C57 4 N49 C59 C63 H57 CONECT C59 4 C57 C61 H59 H59A CONECT C61 4 C59 C65 C73 H61 CONECT C63 4 C57 C82 H63 H63A CONECT C65 3 C61 O66 N69 CONECT O66 1 C65 CONECT N69 3 C65 C71 HN69 CONECT C71 4 N69 C73 H71 H71A CONECT C73 4 C61 C71 H73 H73A CONECT C82 4 C63 C84 H82 H82A CONECT C84 3 O1 C82 O88 CONECT O88 1 C84 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HN49 1 N49 CONECT HN4A 1 N49 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HN69 1 N69 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H82 1 C82 CONECT H82A 1 C82 END HET CEV 36 HETNAM CEV ethyl (4R)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pentano HETNAM 2 CEV ate FORMUL CEV C11 H20 N2 O3 RESIDUE CEW 45 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2 H2A CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3' H3'A H3'B CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4B CONECT N5 3 C4 C6 HN5 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9 H8 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 H18 H18A H18B CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 4 S16 N18 N19 H17 CONECT N18 3 C17 HN18 HN1A CONECT N19 3 C14 C17 HN19 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H3'B 1 C3' CONECT HO4B 1 O4B CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT HN19 1 N19 END HET CEW 45 HETNAM CEW (2R)-2-[(1R)-1-({[(2R)-2-amino-2,3-dihydro-1,3-thiazol- HETNAM 2 CEW 4-yl](methoxyimino)acetyl}amino)-2-oxoethyl]-5-methyl-3 HETNAM 3 CEW ,6-dihydro-2H-1,3-thiazine-4-carboxylic acid FORMUL CEW C14 H19 N5 O5 S2 RESIDUE CEX 108 CONECT C1A 4 O1A C2A O5A H1A CONECT O1A 2 C1A HO1A CONECT C1B 4 C2B O4A O5B H1B CONECT C1C 4 C2C O4B O5C H1C CONECT C1D 4 C2D O4C O5D H1D CONECT C1E 4 C2E O4D O5E H1E CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2E 4 C1E O2E C3E H2E CONECT O2E 2 C2E HO2E CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E HO3E CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C1B C4A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1C C4B CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1D C4C CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1E C4D CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C4E HO4E CONECT C5A 4 C4A O5A C6A H5A CONECT O5A 2 C1A C5A CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C1B C5B CONECT C5C 4 C4C O5C C6C H5C CONECT O5C 2 C1C C5C CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C5E 4 C4E O5E C6E H5E CONECT O5E 2 C1E C5E CONECT C6A 4 C5A O6A H6A H6AA CONECT O6A 2 C6A HO6A CONECT C6B 4 C5B O6B H6B H6BA CONECT O6B 2 C6B HO6B CONECT C6C 4 C5C O6C H6C H6CA CONECT O6C 2 C6C HO6C CONECT C6D 4 C5D O6D H6D H6DA CONECT O6D 2 C6D HO6D CONECT C6E 4 C5E O6E H6E H6EA CONECT O6E 2 C6E HO6E CONECT H1A 1 C1A CONECT HO1A 1 O1A CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H1D 1 C1D CONECT H1E 1 C1E CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT H4C 1 C4C CONECT H4D 1 C4D CONECT H4E 1 C4E CONECT HO4E 1 O4E CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H5C 1 C5C CONECT H5D 1 C5D CONECT H5E 1 C5E CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT HO6A 1 O6A CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT HO6B 1 O6B CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT HO6C 1 O6C CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT HO6D 1 O6D CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT HO6E 1 O6E END HET CEX 108 HETSYN CEX maltopentaose HETNAM CEX alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1 HETNAM 2 CEX ->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranos HETNAM 3 CEX yl-(1->4)-alpha-D-glucopyranose FORMUL CEX C30 H52 O26 RESIDUE CEY 129 CONECT C1A 4 O1A C2A O5A H1A CONECT O1A 2 C1A HO1A CONECT C1B 4 C2B O4A O5B H1B CONECT C1C 4 C2C O4B O5C H1C CONECT C1D 4 C2D O4C O5D H1D CONECT C1E 4 C2E O4D O5E H1E CONECT C1F 4 C2F O4E O5F H1F CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2E 4 C1E O2E C3E H2E CONECT O2E 2 C2E HO2E CONECT C2F 4 C1F O2F C3F H2F CONECT O2F 2 C2F HO2F CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E HO3E CONECT C3F 4 C2F O3F C4F H3F CONECT O3F 2 C3F HO3F CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C1B C4A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1C C4B CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1D C4C CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1E C4D CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C1F C4E CONECT C4F 4 C3F O4F C5F H4F CONECT O4F 2 C4F HO4F CONECT C5A 4 C4A O5A C6A H5A CONECT O5A 2 C1A C5A CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C1B C5B CONECT C5C 4 C4C O5C C6C H5C CONECT O5C 2 C1C C5C CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C5E 4 C4E O5E C6E H5E CONECT O5E 2 C1E C5E CONECT C5F 4 C4F O5F C6F H5F CONECT O5F 2 C1F C5F CONECT C6A 4 C5A O6A H6A H6AA CONECT O6A 2 C6A HO6A CONECT C6B 4 C5B O6B H6B H6BA CONECT O6B 2 C6B HO6B CONECT C6C 4 C5C O6C H6C H6CA CONECT O6C 2 C6C HO6C CONECT C6D 4 C5D O6D H6D H6DA CONECT O6D 2 C6D HO6D CONECT C6E 4 C5E O6E H6E H6EA CONECT O6E 2 C6E HO6E CONECT C6F 4 C5F O6F H6F H6FA CONECT O6F 2 C6F HO6F CONECT H1A 1 C1A CONECT HO1A 1 O1A CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H1D 1 C1D CONECT H1E 1 C1E CONECT H1F 1 C1F CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H2F 1 C2F CONECT HO2F 1 O2F CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H3F 1 C3F CONECT HO3F 1 O3F CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT H4C 1 C4C CONECT H4D 1 C4D CONECT H4E 1 C4E CONECT H4F 1 C4F CONECT HO4F 1 O4F CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H5C 1 C5C CONECT H5D 1 C5D CONECT H5E 1 C5E CONECT H5F 1 C5F CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT HO6A 1 O6A CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT HO6B 1 O6B CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT HO6C 1 O6C CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT HO6D 1 O6D CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT HO6E 1 O6E CONECT H6F 1 C6F CONECT H6FA 1 C6F CONECT HO6F 1 O6F END HET CEY 129 HETSYN CEY maltohexaose HETNAM CEY alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1 HETNAM 2 CEY ->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranos HETNAM 3 CEY yl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopy HETNAM 4 CEY ranose FORMUL CEY C36 H62 O31 RESIDUE CF0 5 CONECT C1 4 F1 H1 H2 H3 CONECT F1 1 C1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 END HET CF0 5 HETSYN CF0 Fluoro methyl group HETNAM CF0 fluoromethane FORMUL CF0 C1 H3 F1 RESIDUE CF1 34 CONECT O23 2 C23 HO23 CONECT C23 3 O23 O24 C21 CONECT O24 1 C23 CONECT C21 3 C23 C5 C7 CONECT C5 3 C21 C4 H5 CONECT C4 3 C5 O1 C3 CONECT O1 2 C4 C2 CONECT C2 4 O1 H2 H2A H2B CONECT C3 3 C4 C8 H3 CONECT C8 3 C3 C7 H8 CONECT C7 3 C21 C8 N1 CONECT N1 3 C7 C9 HN1 CONECT C9 3 N1 C10 C15 CONECT C10 3 C9 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C15 3 C9 C13 H15 CONECT C13 3 C12 C15 C14 CONECT C14 4 C13 F1 F3 F2 CONECT F1 1 C14 CONECT F3 1 C14 CONECT F2 1 C14 CONECT HO23 1 O23 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 END HET CF1 34 HETNAM CF1 2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-5-methoxy HETNAM 2 CF1 benzoic acid FORMUL CF1 C15 H11 Cl1 F3 N1 O3 RESIDUE CF2 68 CONECT O6A 1 C6A CONECT C6A 3 O6A N1A C5AA CONECT N1A 3 C6A C2A HA' CONECT C2A 3 N1A N2A N3A CONECT N2A 3 C2A HA'1 HA'2 CONECT N3A 2 C2A C4AA CONECT C5AA 3 C6A C4AA N7A CONECT C4AA 3 N3A C5AA N9A CONECT N7A 2 C5AA C8A CONECT C8A 3 N7A N9A HAA CONECT N9A 3 C4AA C8A C1'A CONECT C1'A 4 N9A C2'A O4'A HAB CONECT C2'A 4 C1'A C3'A HAA1 HAA2 CONECT C3'A 4 C2'A O3'A C4'A HAC CONECT O3'A 2 C3'A HAD CONECT O4'A 2 C1'A C4'A CONECT C4'A 4 C3'A O4'A C5'A HAE CONECT C5'A 4 C4'A O1' HAB1 HAB2 CONECT O1' 2 C5'A C5' CONECT C5' 3 O1' O2' N1' CONECT O2' 1 C5' CONECT N1' 3 C5' C4' H1' CONECT C4' 4 N1' C1' H4'1 H4'2 CONECT C1' 4 C4' N10 H1'1 H1'2 CONECT N10 3 C1' C9A C10 CONECT C9A 3 N10 C5A C9 CONECT C5A 3 C9A C6 N5 CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C9A C8 H9 CONECT N5 2 C5A C4A CONECT C4A 3 N5 C4 C10 CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C10 3 N10 C4A N1 CONECT N1 2 C10 C2 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT HA' 1 N1A CONECT HA'1 1 N2A CONECT HA'2 1 N2A CONECT HAA 1 C8A CONECT HAB 1 C1'A CONECT HAA1 1 C2'A CONECT HAA2 1 C2'A CONECT HAC 1 C3'A CONECT HAD 1 O3'A CONECT HAE 1 C4'A CONECT HAB1 1 C5'A CONECT HAB2 1 C5'A CONECT H1' 1 N1' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H3 1 N3 END HET CF2 68 HETNAM CF2 2'-deoxy-5'-O-{[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobe HETNAM 2 CF2 nzo[g]pteridin-10(2H)-yl)ethyl]carbamoyl}guanosine FORMUL CF2 C25 H26 N10 O7 RESIDUE CF3 39 CONECT C4 3 C2 C14 H4 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C3 H1 CONECT C3 3 C1 C5 H3 CONECT C5 3 C3 C14 H5 CONECT C14 3 C4 C5 N1 CONECT N1 3 C14 C12 HN1 CONECT C12 3 N1 O1 C10 CONECT O1 1 C12 CONECT C10 4 C12 C8 H101 H102 CONECT C8 4 C10 C6 H81 H82 CONECT C6 4 C8 C7 H61 H62 CONECT C7 4 C6 C9 H71 H72 CONECT C9 4 C7 C11 H91 H92 CONECT C11 4 C9 C13 H111 H112 CONECT C13 3 C11 O2 C15 CONECT O2 1 C13 CONECT C15 4 C13 F3 F1 F2 CONECT F3 1 C15 CONECT F1 1 C15 CONECT F2 1 C15 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 END HET CF3 39 HETNAM CF3 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE FORMUL CF3 C15 H18 F3 N1 O2 RESIDUE CF4 45 CONECT O4 1 C4 CONECT C4 3 O4 N3 C4A CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 2 C2 C10 CONECT C4A 3 C4 C10 N5 CONECT C10 3 N1 C4A N10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C10 C9A C1' CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' N1' H4'1 H4'2 CONECT N1' 3 C4' C5' H1' CONECT C5' 3 N1' O1' O2' CONECT O1' 2 C5' HA CONECT O2' 1 C5' CONECT H3 1 N3 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H1' 1 N1' CONECT HA 1 O1' END HET CF4 45 HETNAM CF4 [4-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin- HETNAM 2 CF4 10(2H)-yl)butyl]carbamic acid FORMUL CF4 C17 H19 N5 O4 RESIDUE CF5 41 CONECT O1P 1 P CONECT P 4 O1P O3P O2P O5S CONECT O3P 2 P H3P CONECT O2P 2 P H2P CONECT O5S 2 P C5S CONECT C5S 4 O5S C4S H5S1 H5S2 CONECT C4S 4 C5S C3S O4S H4S CONECT C3S 4 C4S O3S C2S H3S CONECT O3S 2 C3S H1 CONECT O4S 2 C4S C1S CONECT C1S 4 O4S C2S N3 H1S CONECT C2S 4 C3S C1S O2S H2S CONECT O2S 2 C2S H3 CONECT N3 3 C1S C2 C10 CONECT C2 3 N3 N1 H2 CONECT C10 3 N3 N4 C9 CONECT N4 2 C10 C5 CONECT C5 3 N4 N6 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 O8 H8 CONECT C9 3 C10 C8 N1 CONECT N1 2 C2 C9 CONECT O8 2 C8 HO8 CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H4S 1 C4S CONECT H3S 1 C3S CONECT H1 1 O3S CONECT H1S 1 C1S CONECT H2S 1 C2S CONECT H3 1 O2S CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 END HET CF5 41 HETNAM CF5 COFORMYCIN 5'-PHOSPHATE FORMUL CF5 C11 H17 N4 O8 P1 RESIDUE CF9 34 CONECT O50 1 N48 CONECT N48 3 O50 O52 C41 CONECT O52 1 N48 CONECT C41 3 N48 C39 C43 CONECT C39 3 C41 C37 H1 CONECT C37 3 C39 C35 H2 CONECT C43 3 C41 C45 H3 CONECT C45 3 C43 C35 H4 CONECT C35 3 C37 C45 C31 CONECT C31 3 C35 O33 O29 CONECT O33 1 C31 CONECT O29 2 C31 C13 CONECT C13 3 O29 C3 C14 CONECT C3 3 C13 C4 C2 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C1 H7 CONECT C1 3 C6 C2 C22 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C2 O24 CONECT C2 3 C3 C1 C16 CONECT O24 2 C16 C22 CONECT C22 3 C1 O24 O27 CONECT O27 1 C22 CONECT H1 1 C39 CONECT H2 1 C37 CONECT H3 1 C43 CONECT H4 1 C45 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C14 CONECT H9 1 C15 END HET CF9 34 HETNAM CF9 2-oxo-2H-naphtho[1,8-bc]furan-6-yl 4-nitrobenzoate FORMUL CF9 C18 H9 N1 O6 RESIDUE CFA 19 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 O1' H2C1 H2C2 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' CL3 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' CL4 CONECT C5' 3 C4' C6' H5' CONECT CL3 1 C2' CONECT C6' 3 C1' C5' H6' CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT O1' 2 C2 C1' CONECT CL4 1 C4' CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1 1 O1 END HET CFA 19 HETSYN CFA 2,4-DICHLOROPHENOXYACETIC ACID HETNAM CFA (2,4-DICHLOROPHENOXY)ACETIC ACID FORMUL CFA C8 H6 Cl2 O3 RESIDUE CFB 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' F C1' H2' CONECT F 1 C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 CL N1 CONECT CL 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET CFB 31 HETSYN CFB CLOFARABINE HETNAM CFB 2-CHLORO-9-(2-DEOXY-2-FLUORO-B -D-ARABINOFURANOSYL)-9H- HETNAM 2 CFB PURIN-6-AMINE FORMUL CFB C10 H11 Cl1 F1 N5 O3 RESIDUE CFC 34 CONECT C1 4 C2 C5 C11 FE CONECT C2 4 C1 C3 FE H2 CONECT C3 4 C2 C4 FE H3 CONECT C4 4 C3 C5 FE H4 CONECT C5 4 C1 C4 FE H5 CONECT C6 4 C7 C10 FE C14 CONECT C7 4 C6 C8 FE H7 CONECT C8 4 C7 C9 FE H8 CONECT C9 4 C8 C10 FE H9 CONECT C10 4 C6 C9 FE H10 CONECT O1 1 C11 CONECT O2 2 C14 HO2 CONECT C11 3 C1 O1 N1 CONECT O3 1 C14 CONECT N1 3 C11 C12 C13 CONECT C12 4 N1 H121 H122 H123 CONECT C13 4 N1 H131 H132 H133 CONECT C14 3 C6 O2 O3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET CFC 34 HETNAM CFC 1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE FORMUL CFC C14 H15 Fe1 N1 O3 RESIDUE CFD 25 CONECT N 3 CA HN HNA CONECT CA 4 N CB2 CB1 HA CONECT C 3 O CD H CONECT O 1 C CONECT CB2 4 CA HB2 HB2A HB2B CONECT CB1 3 CA CG1 CG2 CONECT CG1 3 CB1 CD H1G1 CONECT CG2 4 CB1 HG2 HG2A HG2B CONECT CD 4 C CG1 CE HD CONECT CE 4 CD HE HEA HEB CONECT HN 1 N CONECT HA 1 CA CONECT H1G1 1 CG1 CONECT HD 1 CD CONECT HNA 1 N CONECT H 1 C CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB2B 1 CB2 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE END HET CFD 25 HETNAM CFD (2R,3E,5R)-5-amino-2,4-dimethylhex-3-enal FORMUL CFD C8 H15 N1 O1 RESIDUE CFE 36 CONECT N1 2 C2 C9 CONECT C2 3 N1 N3 H2 CONECT N3 3 C2 C10 C1S CONECT N4 2 C5 C10 CONECT C5 3 N4 N6 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 H7 H7A CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N3 N4 C9 CONECT C1S 4 N3 C2S O4S H1S CONECT C2S 4 C1S O2S C3S H2S CONECT O2S 2 C2S HO2S CONECT C3S 4 C2S O3S C4S H3S CONECT O3S 2 C3S HO3S CONECT C4S 4 C3S O4S C5S H4S CONECT O4S 2 C1S C4S CONECT C5S 4 C4S O5S H5S H5SA CONECT O5S 2 C5S HO5S CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H1S 1 C1S CONECT H2S 1 C2S CONECT HO2S 1 O2S CONECT H3S 1 C3S CONECT HO3S 1 O3S CONECT H4S 1 C4S CONECT H5S 1 C5S CONECT H5SA 1 C5S CONECT HO5S 1 O5S END HET CFE 36 HETSYN CFE Coformycin HETNAM CFE (8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4 HETNAM 2 CFE ,5-d][1,3]diazepin-8-ol FORMUL CFE C11 H16 N4 O5 RESIDUE CFF 24 CONECT N1 3 C2 C10 C6 CONECT C2 3 N1 N3 O11 CONECT C10 4 N1 H101 H102 H103 CONECT C6 3 N1 C5 O13 CONECT N3 3 C2 C12 C4 CONECT O11 1 C2 CONECT C12 4 N3 H121 H122 H123 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N9 2 C4 C8 CONECT O13 1 C6 CONECT N7 3 C5 C8 C14 CONECT C8 3 N9 N7 H81 CONECT C14 4 N7 H141 H142 H143 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H81 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET CFF 24 HETSYN CFF 3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE HETNAM CFF CAFFEINE FORMUL CFF C8 H10 N4 O2 RESIDUE CFH 12 CONECT F7 1 C1 CONECT C1 4 F7 F5 F6 C2 CONECT F5 1 C1 CONECT F6 1 C1 CONECT C2 4 C1 O4 C3 H2 CONECT O4 2 C2 HO4 CONECT C3 4 C2 F10 F8 F9 CONECT F10 1 C3 CONECT F8 1 C3 CONECT F9 1 C3 CONECT H2 1 C2 CONECT HO4 1 O4 END HET CFH 12 HETNAM CFH 1,1,1,3,3,3-hexafluoropropan-2-ol FORMUL CFH C3 H2 F6 O1 RESIDUE CFI 16 CONECT O01 1 N02 CONECT N02 2 O01 N03 CONECT N03 3 N02 O04 C05 CONECT O04 2 N03 H1 CONECT C05 3 N03 C06 C10 CONECT C06 3 C05 C07 H2 CONECT C07 3 C06 C08 H3 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C05 C09 H6 CONECT H1 1 O04 CONECT H2 1 C06 CONECT H3 1 C07 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H6 1 C10 END HET CFI 16 HETNAM CFI 1-hydroxy-2-oxo-1-phenylhydrazine FORMUL CFI C6 H6 N2 O2 RESIDUE CFK 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 S11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N15 CONECT C10 3 C9 S11 C12 CONECT S11 2 C7 C10 CONECT C12 3 C10 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 HN14 HN1A CONECT N15 3 C9 C16 HN15 CONECT C16 3 N15 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 HN18 HN1B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT HN15 1 N15 CONECT HN18 1 N18 CONECT HN1B 1 N18 END HET CFK 29 HETNAM CFK 3-(carbamoylamino)-5-phenylthiophene-2-carboxamide FORMUL CFK C12 H11 N3 O2 S1 RESIDUE CFL 34 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' F H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT F 1 C2' CONECT HO3P 1 O3P CONECT HO1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CFL 34 HETSYN CFL 2'-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE HETNAM CFL 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin HETNAM 2 CFL ofuranosyl)pyrimidin-2(1H)-one FORMUL CFL C9 H13 F1 N3 O7 P1 RESIDUE CFM 17 CONECT FE1 3 S1A S4A S2A CONECT FE2 3 S1A S2A S2B CONECT FE3 3 S4A S2A S5 CONECT FE4 3 S1A S4A S3A CONECT FE5 3 S3A S1B S4B CONECT FE6 3 S1B S2B S3B CONECT FE7 3 S3B S4B S5 CONECT MO1 3 S1B S3B S4B CONECT S1A 3 FE1 FE2 FE4 CONECT S4A 3 FE1 FE3 FE4 CONECT S3A 2 FE4 FE5 CONECT S2A 3 FE1 FE2 FE3 CONECT S1B 3 FE5 FE6 MO1 CONECT S2B 2 FE2 FE6 CONECT S3B 3 FE6 FE7 MO1 CONECT S4B 3 FE5 FE7 MO1 CONECT S5 2 FE3 FE7 END HET CFM 17 HETNAM CFM FE-MO-S CLUSTER FORMUL CFM Fe7 Mo1 S9 RESIDUE CFN 18 CONECT S3A 2 FE4 FE5 CONECT FE4 4 S3A S1A S4A NX CONECT S1A 3 FE4 FE2 FE1 CONECT S4A 3 FE4 FE3 FE1 CONECT FE3 4 S4A S2A S5A NX CONECT S2A 3 FE3 FE2 FE1 CONECT FE7 4 S4B S3B S5A NX CONECT S4B 3 FE7 MO1 FE5 CONECT MO1 3 S4B S1B S3B CONECT S1B 3 MO1 FE6 FE5 CONECT FE6 4 S1B S2B S3B NX CONECT FE2 4 S1A S2A S2B NX CONECT FE1 3 S1A S4A S2A CONECT FE5 4 S3A S4B S1B NX CONECT S2B 2 FE6 FE2 CONECT S3B 3 FE7 MO1 FE6 CONECT S5A 2 FE3 FE7 END HET CFN 18 HETNAM CFN FE(7)-MO-S(9)-N CLUSTER FORMUL CFN Fe7 Mo1 N1 S9 RESIDUE CFO 4 CONECT CL 1 FE2 CONECT FE2 2 CL O CONECT O 2 FE2 FE1 CONECT FE1 1 O END HET CFO 4 HETNAM CFO CHLORO DIIRON-OXO MOIETY FORMUL CFO Cl1 Fe2 O1 RESIDUE CFP 13 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 CL6 N1 CONECT CL6 1 C6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 F2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT F2 1 C2 CONECT HN9 1 N9 CONECT H8 1 C8 END HET CFP 13 HETNAM CFP 6-CHLORO-2-FLUOROPURINE FORMUL CFP C5 H2 Cl1 F1 N4 RESIDUE CFQ 40 CONECT AS 4 C1 C2 C3 C4 CONECT C1 4 AS H1C1 H1C2 H1C3 CONECT C2 4 AS H2C1 H2C2 H2C3 CONECT C3 4 AS H3C1 H3C2 H3C3 CONECT C4 4 AS C5 H4C1 H4C2 CONECT C5 4 C4 O1 H5C1 H5C2 CONECT O1 2 C5 C6 CONECT C6 4 O1 C14 C7 H6 CONECT C14 4 C6 F1 F2 F3 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N2 3 C8 O2 O3 CONECT O2 2 N2 H2 CONECT O3 1 N2 CONECT F1 1 C14 CONECT F2 1 C14 CONECT F3 1 C14 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H2 1 O2 END HET CFQ 40 HETNAM CFQ 1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine FORMUL CFQ C13 H19 As1 F3 N1 O3 2+ RESIDUE CFS 36 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD11 HD12 CONECT CD2 4 CG CE2 HD21 HD22 CONECT CE1 4 CD1 CZ HE11 HE12 CONECT CE2 4 CD2 CZ HE21 HE22 CONECT CZ 4 CE1 CE2 HZ1 HZ2 CONECT CH 4 CA OH1 CM HCH CONECT OH1 2 CH HH1 CONECT CM 4 CH F1 F2 C CONECT F1 1 CM CONECT F2 1 CM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HCH 1 CH CONECT HH1 1 OH1 CONECT HXT 1 OXT END HET CFS 36 HETNAM CFS 4-AMINO-5-CYCLOHEXYL-2,2-DIFLUORO-3-HYDROXY-PENTANOIC A HETNAM 2 CFS CID FORMUL CFS C11 H19 F2 N1 O3 RESIDUE CFT 5 CONECT C1 4 FB1 FB2 FB3 H1 CONECT FB1 1 C1 CONECT FB2 1 C1 CONECT FB3 1 C1 CONECT H1 1 C1 END HET CFT 5 HETNAM CFT TRIFLUOROMETHANE FORMUL CFT C1 H1 F3 RESIDUE CFU 31 CONECT O4A 1 C4' CONECT C4' 3 O4A O4B C4 CONECT O4B 2 C4' H1 CONECT C4 3 C4' C3 N5 CONECT C3 3 C4 C3' C2 CONECT C3' 4 C3 H3 H4 H2 CONECT C2 4 C3 S1 H5 H6 CONECT S1 2 C2 C6 CONECT N5 3 C4 C6 H7 CONECT C6 4 S1 N5 C7 H9 CONECT C7 4 C6 C8 N10 H10 CONECT C8 3 C7 O9 H11 CONECT O9 1 C8 CONECT N10 3 C7 C11 H12 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 H13 H14 H15 CONECT H1 1 O4B CONECT H3 1 C3' CONECT H4 1 C3' CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 N5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 N10 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H2 1 C3' END HET CFU 31 HETNAM CFU (2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-d HETNAM 2 CFU ihydro-2H-1,3-thiazine-4-carboxylic acid FORMUL CFU C10 H14 N2 O4 S1 RESIDUE CFV 32 CONECT OAN 2 PAM HOAN CONECT PAM 4 OAN OAO OAP CAL CONECT OAO 1 PAM CONECT OAP 2 PAM HOAP CONECT CAL 4 PAM OAK HAL HALA CONECT OAK 2 CAL CAJ CONECT CAJ 4 OAK CAQ CAA HAJ CONECT CAQ 4 CAJ OAR HAQ HAQA CONECT OAR 2 CAQ HOAR CONECT CAA 4 CAJ NAB HAA HAAA CONECT NAB 3 CAA CAC CAH CONECT CAC 3 NAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD NAF NAG CONECT NAF 3 CAE HNAF HNAA CONECT NAG 2 CAE CAH CONECT CAH 3 NAB NAG OAI CONECT OAI 1 CAH CONECT HOAN 1 OAN CONECT HOAP 1 OAP CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAJ 1 CAJ CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HOAR 1 OAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HNAF 1 NAF CONECT HNAA 1 NAF END HET CFV 32 HETNAM CFV [(2R)-1-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-propan HETNAM 2 CFV -2-yl]oxymethylphosphonic acid FORMUL CFV C8 H14 N3 O6 P1 RESIDUE CFX 45 CONECT C4 3 O5 N1 C3 CONECT O5 1 C4 CONECT N1 3 C4 C2 C11 CONECT C2 4 N1 S8 C3 HC2 CONECT S8 2 C2 C9 CONECT C9 4 S8 C10 HC91 HC92 CONECT C10 3 C9 C11 C15 CONECT C11 3 N1 C10 C12 CONECT C15 4 C10 O30 H151 H152 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HXT CONECT C3 4 C4 C2 O16 N18 CONECT O16 2 C3 C17 CONECT C17 4 O16 H171 H172 H173 CONECT N18 3 C3 C19 H18 CONECT C19 3 N18 O21 C20 CONECT O21 1 C19 CONECT C20 4 C19 C23 H201 H202 CONECT C23 3 C20 S24 C27 CONECT S24 2 C23 C25 CONECT C25 3 S24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C23 C26 H27 CONECT O30 2 C15 C31 CONECT C31 3 O30 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 H331 H332 CONECT HC2 1 C2 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HXT 1 O14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 N18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H331 1 N33 CONECT H332 1 N33 END HET CFX 45 HETNAM CFX CEFOXITIN FORMUL CFX C16 H17 N3 O7 S2 RESIDUE CFY 55 CONECT N 3 CA1 HN1 HN2 CONECT CA1 4 N C1 CB1 HA1 CONECT C1 4 CA1 O1 N2 SG CONECT O1 2 C1 HO1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CE1 3 CD1 CZ1 HE1 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CE2 3 CZ1 CD2 HE2 CONECT CD2 3 CG1 CE2 HD2 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 N3 N4 CONECT CB2 4 CA2 SG HB21 HB22 CONECT SG 2 C1 CB2 CONECT N3 2 C2 CA3 CONECT CA3 3 N3 C3 CB3 CONECT C3 3 CA3 O3 N4 CONECT O3 1 C3 CONECT CB3 3 CA3 CG2 HB31 CONECT CG2 3 CB3 CD3 CD4 CONECT CD3 3 CG2 CE3 HD3 CONECT CD4 3 CG2 CE4 HD4 CONECT CE3 3 CD3 CZ2 HE3 CONECT CE4 3 CD4 CZ2 HE4 CONECT CZ2 3 CE3 CE4 OH CONECT OH 2 CZ2 HOH CONECT N4 3 C2 C3 CA4 CONECT CA4 4 N4 C HA41 HA42 CONECT C 3 CA4 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA1 CONECT HO1 1 O1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ1 1 CZ1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB31 1 CB3 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HOH 1 OH CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HXT 1 OXT END HET CFY 55 HETSYN CFY CHROMOPHORE (PHE-CYS-TYR-GLY) HETNAM CFY [(4Z)-2-{(2R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy- HETNAM 2 CFY 2,5-dihydro-1,3-thiazol-4-yl}-4-(4-hydroxybenzylidene)- HETNAM 3 CFY 5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid FORMUL CFY C23 H22 N4 O5 S1 RESIDUE CFZ 34 CONECT P 4 O1P O2P O3P O5' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 2 P HO1P CONECT C2' 4 C1' F2' C3' H2' CONECT F2' 1 C2' CONECT O2P 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET CFZ 34 HETNAM CFZ 2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate) FORMUL CFZ C9 H13 F1 N3 O7 P1 RESIDUE CG 31 CONECT C1 3 C2 C9 H11 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 N6 N7 CONECT N6 2 C5 HN61 CONECT N7 3 C5 HN71 HN72 CONECT C8 3 C4 C9 H81 CONECT C9 3 C1 C8 H91 CONECT C10 4 C3 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C2 C11 N13 CONECT N13 2 C12 N14 CONECT N14 3 N13 C15 H141 CONECT C15 3 N14 N16 N17 CONECT N16 2 C15 H161 CONECT N17 3 C15 H171 H172 CONECT H11 1 C1 CONECT HN61 1 N6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 N14 CONECT H161 1 N16 CONECT H171 1 N17 CONECT H172 1 N17 END HET CG 31 HETNAM CG 4-AMIDINOINDAN-1-ONE-2'-AMIDINOHYDRAZONE FORMUL CG C11 H14 N6 RESIDUE CG1 41 CONECT OP3 2 P C CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT C 4 OP3 H HA HB CONECT HOP1 1 OP1 CONECT HO3' 1 O3' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C END HET CG1 41 HETNAM CG1 5'-O-[(R)-hydroxy(methoxy)phosphoryl]guanosine FORMUL CG1 C11 H16 N5 O8 P1 RESIDUE CG2 65 CONECT N1G 3 C2G C6G HNG1 CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G H2G1 H2G2 CONECT N3G 2 C2G C4G CONECT C4G 3 N3G C5G N9G CONECT C5G 3 C4G C6G N7G CONECT C6G 3 N1G C5G O6G CONECT O6G 1 C6G CONECT N7G 2 C5G C8G CONECT C8G 3 N7G N9G H8G CONECT N9G 3 C4G C8G CA' CONECT CA' 4 N9G CB' OD' HC' CONECT CB' 4 CA' OB' CC' HCA CONECT OB' 2 CB' HO' CONECT CC' 4 CB' OC' CD' HCB CONECT OC' 2 CC' HOA CONECT CD' 4 CC' OD' CE' HCC CONECT OD' 2 CA' CD' CONECT CE' 4 CD' OE' HC'1 HC'2 CONECT OE' 2 CE' P CONECT P 4 OE' O1P O2P O2' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 C5' HOB CONECT C5' 4 O5' C4' HCA1 HCA2 CONECT C4' 4 C5' O4' C3' HCD CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HCE CONECT O3' 2 C3' HOC CONECT C2' 4 C3' O2' C1' HCG CONECT O2' 2 P C2' CONECT C1' 4 O4' C2' N1U HCF CONECT N1U 3 C1' C2U C6U CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 2 C2U C4U CONECT C4U 3 N3U C5U N4C CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT N4C 3 C4U H4C1 H4C2 CONECT HNG1 1 N1G CONECT H2G1 1 N2G CONECT H2G2 1 N2G CONECT H8G 1 C8G CONECT HC' 1 CA' CONECT HCA 1 CB' CONECT HO' 1 OB' CONECT HCB 1 CC' CONECT HOA 1 OC' CONECT HCC 1 CD' CONECT HC'1 1 CE' CONECT HC'2 1 CE' CONECT H2P 1 O2P CONECT HOB 1 O5' CONECT HCA1 1 C5' CONECT HCA2 1 C5' CONECT HCD 1 C4' CONECT HCE 1 C3' CONECT HOC 1 O3' CONECT HCG 1 C2' CONECT HCF 1 C1' CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT H4C1 1 N4C CONECT H4C2 1 N4C END HET CG2 65 HETNAM CG2 CYTIDYL-2'-5'-PHOSPHO-GUANOSINE FORMUL CG2 C19 H25 N8 O12 P1 RESIDUE CG3 16 CONECT NBG 3 OBH OBI CBB CONECT OBH 2 NBG HBO CONECT OBI 1 NBG CONECT CBB 3 NBG CAW CBA CONECT CAW 3 CBB CAX OAO CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CBB CAZ HBA CONECT OAO 2 CAW HAO CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAO 1 OAO CONECT HBO 1 OBH END HET CG3 16 HETNAM CG3 HYDROXY(2-HYDROXYPHENYL)OXOAMMONIUM FORMUL CG3 C6 H6 N1 O3 1+ RESIDUE CG4 61 CONECT O18 2 C16 H1 CONECT C16 3 O18 O17 C7 CONECT O17 1 C16 CONECT C7 3 C16 C5 C6 CONECT C5 3 C7 C3 H2 CONECT C3 3 C5 C2 H3 CONECT C6 3 C7 C4 H4 CONECT C4 3 C6 C2 H5 CONECT C2 3 C3 C4 N1 CONECT N1 3 C2 C8 H6 CONECT C8 3 N1 O9 C15 CONECT O9 1 C8 CONECT C15 3 C8 C13 C14 CONECT C13 3 C15 C11 H7 CONECT C11 3 C13 C10 H8 CONECT C14 3 C15 C12 H9 CONECT C12 3 C14 C10 C24 CONECT C10 3 C11 C12 H10 CONECT C24 3 C12 C22 N23 CONECT C22 3 C24 N20 H11 CONECT N23 2 C24 C21 CONECT C21 3 N23 C19 N28 CONECT C19 3 C21 N27 N20 CONECT N27 2 C19 C26 CONECT C26 3 N27 C25 H12 CONECT C25 3 C26 N20 H13 CONECT N20 3 C22 C19 C25 CONECT N28 3 C21 C33 H14 CONECT C33 3 N28 C31 C34 CONECT C31 3 C33 C29 H15 CONECT C29 3 C31 O36 C30 CONECT O36 2 C29 C37 CONECT C37 4 O36 H16 H17 H18 CONECT C34 3 C33 C32 H19 CONECT C32 3 C34 C30 H20 CONECT C30 3 C29 C32 O35 CONECT O35 2 C30 C38 CONECT C38 4 O35 H21 H22 H23 CONECT H1 1 O18 CONECT H2 1 C5 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C4 CONECT H6 1 N1 CONECT H7 1 C13 CONECT H8 1 C11 CONECT H9 1 C14 CONECT H10 1 C10 CONECT H11 1 C22 CONECT H12 1 C26 CONECT H13 1 C25 CONECT H14 1 N28 CONECT H15 1 C31 CONECT H16 1 C37 CONECT H17 1 C37 CONECT H18 1 C37 CONECT H19 1 C34 CONECT H20 1 C32 CONECT H21 1 C38 CONECT H22 1 C38 CONECT H23 1 C38 END HET CG4 61 HETNAM CG4 4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyra HETNAM 2 CG4 zin-6-yl}benzoyl)amino]benzoic acid FORMUL CG4 C28 H23 N5 O5 RESIDUE CG9 52 CONECT C01 4 C02 O06 H1 H2 CONECT C02 4 C01 N03 H3 H4 CONECT N03 3 C02 C04 C07 CONECT C04 4 N03 C05 H5 H6 CONECT C05 4 C04 O06 H7 H8 CONECT O06 2 C01 C05 CONECT C07 3 N03 C08 C31 CONECT C08 3 C07 C09 H9 CONECT C09 3 C08 C10 H10 CONECT C10 3 C09 N11 C30 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 N13 C20 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 C21 CONECT C15 3 C14 N16 H12 CONECT N16 3 C15 C17 C20 CONECT C17 3 N16 C18 H13 CONECT C18 3 C17 N19 H14 CONECT N19 2 C18 C20 CONECT C20 3 C12 N16 N19 CONECT C21 3 C14 C22 C29 CONECT C22 3 C21 C23 H15 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 C25 C28 CONECT C25 3 C24 N26 H17 CONECT N26 2 C25 N27 CONECT N27 3 N26 C28 H18 CONECT C28 3 C24 N27 C29 CONECT C29 3 C21 C28 H19 CONECT C30 3 C10 C31 H20 CONECT C31 3 C07 C30 H21 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C02 CONECT H5 1 C04 CONECT H6 1 C04 CONECT H7 1 C05 CONECT H8 1 C05 CONECT H9 1 C08 CONECT H10 1 C09 CONECT H11 1 N11 CONECT H12 1 C15 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C25 CONECT H19 1 C29 CONECT H20 1 C30 CONECT H21 1 C31 CONECT H18 1 N27 END HET CG9 52 HETNAM CG9 6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo HETNAM 2 CG9 [1,2-a]pyrazin-8-amine FORMUL CG9 C23 H21 N7 O1 RESIDUE CGA 25 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD C2 CONECT C1 3 C2 O1 O2 CONECT C2 4 OE2 C1 H10 H11 CONECT O1 1 C1 CONECT O2 2 C1 H12 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 C2 CONECT H11 1 C2 CONECT H12 1 O2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET CGA 25 HETNAM CGA CARBOXYMETHYLATED GLUTAMIC ACID FORMUL CGA C7 H11 N1 O6 RESIDUE CGB 25 CONECT O2 2 C2 HO CONECT C2 4 O2 N1 C8 C3 CONECT N1 3 C2 C6 H1 CONECT C8 4 C2 C7 H8C1 H8C2 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C6 4 N1 C7 C5 H6 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C6 C4 O5 H5 CONECT O5 2 C5 HC CONECT HO 1 O2 CONECT H1 1 N1 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT HC 1 O5 END HET CGB 25 HETSYN CGB (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETR HETSYN 2 CGB OL HETNAM CGB CALYSTEGINE B2 FORMUL CGB C7 H13 N1 O4 RESIDUE CGE 37 CONECT C 3 O CA OAM CONECT N 3 CA CAK CAL CONECT O 1 C CONECT CL1 1 CAP CONECT CA 4 C N CAS HA CONECT CAA 4 OAM HAA HAAA HAAB CONECT CAD 3 CAE CAG HAD CONECT CAE 3 CAD CAH HAE CONECT CAF 3 CAI SAN HAF CONECT CAG 3 CAD CAP HAG CONECT CAH 3 CAE CAS HAH CONECT CAI 3 CAF CAQ HAI CONECT CAJ 4 CAK CAR HAJ HAJA CONECT CAK 4 N CAJ HAK HAKA CONECT CAL 4 N CAQ HAL HALA CONECT OAM 2 C CAA CONECT SAN 2 CAF CAR CONECT CAP 3 CL1 CAG CAS CONECT CAQ 3 CAI CAL CAR CONECT CAR 3 CAJ SAN CAQ CONECT CAS 3 CA CAH CAP CONECT HA 1 CA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET CGE 37 HETSYN CGE methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]py HETSYN 2 CGE ridin-5(4H)-yl)ethanoate HETNAM CGE Clopidogrel FORMUL CGE C16 H16 Cl1 N1 O2 S1 RESIDUE CGF 31 CONECT O5 2 C1 C5 CONECT C1 4 O5 C7 N1 C2 CONECT C7 4 C1 N7 O7 H7 CONECT N7 3 C7 HN71 HN72 CONECT O7 2 C7 HO7 CONECT N1 2 C1 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H7 1 C7 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HO7 1 O7 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET CGF 31 HETNAM CGF C-(1-AZIDO-ALPHA-D-GLUCOPYRANOSYL) FORMAMIDE FORMUL CGF C7 H14 N4 O6 RESIDUE CGH 29 CONECT C14 3 O32 C5 OXT CONECT O32 1 C14 CONECT C5 4 C14 N21 H5 H5A CONECT N21 3 C5 C49 HN21 CONECT C49 4 N21 C48 C50 H49 CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C52 H46 H46A CONECT C52 4 C46 C51 H52 H52A CONECT C51 4 C52 C50 H51 H51A CONECT C50 4 C49 C51 H50 H50A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN21 1 N21 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET CGH 29 HETNAM CGH N-cycloheptylglycine FORMUL CGH C9 H17 N1 O2 RESIDUE CGK 70 CONECT O 2 CX H1 CONECT CX 4 O CY O1 SX CONECT CY 4 CX CT H2 H3 CONECT CT 4 CY CI H4 H5 CONECT CI 3 CT OI2 OI1 CONECT OI2 2 CI H6 CONECT OI1 1 CI CONECT O1 2 CX C2 CONECT C2 4 O1 C1 C3 H7 CONECT C1 4 C2 SX O3 H8 CONECT SX 2 CX C1 CONECT C3 4 C2 O2 C4 H9 CONECT O2 2 C3 H10 CONECT C4 4 C3 O3 C5 H11 CONECT O3 2 C1 C4 CONECT C5 4 C4 O4 H12 H13 CONECT O4 2 C5 P1 CONECT P1 4 O4 O5 O6 O7 CONECT O5 2 P1 H14 CONECT O6 1 P1 CONECT O7 2 P1 P2 CONECT P2 4 O7 O9 O8 O10 CONECT O9 1 P2 CONECT O8 2 P2 H15 CONECT O10 2 P2 CA1 CONECT CA1 4 O10 CA2 H16 H17 CONECT CA2 4 CA1 OA3 CA3 H18 CONECT OA3 2 CA2 CA5 CONECT CA5 4 OA3 CA4 N9A H19 CONECT CA4 4 CA5 OA2 CA3 H20 CONECT OA2 2 CA4 H21 CONECT CA3 4 CA2 CA4 OA1 H22 CONECT OA1 2 CA3 H23 CONECT N9A 3 CA5 C4A C8A CONECT C4A 3 N9A C5M N3A CONECT C5M 3 C4A N7A C6A CONECT N7A 2 C5M C8A CONECT C8A 3 N9A N7A H24 CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H25 CONECT N1A 2 C2A C6A CONECT C6A 3 C5M N1A N6A CONECT N6A 3 C6A H26 H27 CONECT H1 1 O CONECT H2 1 CY CONECT H3 1 CY CONECT H4 1 CT CONECT H5 1 CT CONECT H6 1 OI2 CONECT H7 1 C2 CONECT H8 1 C1 CONECT H9 1 C3 CONECT H10 1 O2 CONECT H11 1 C4 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 O5 CONECT H15 1 O8 CONECT H16 1 CA1 CONECT H17 1 CA1 CONECT H18 1 CA2 CONECT H19 1 CA5 CONECT H20 1 CA4 CONECT H21 1 OA2 CONECT H22 1 CA3 CONECT H23 1 OA1 CONECT H24 1 C8A CONECT H25 1 C2A CONECT H26 1 N6A CONECT H27 1 N6A END HET CGK 70 HETNAM CGK 3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5- HETNAM 2 CGK (6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2- HETNAM 3 CGK yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl] HETNAM 4 CGK oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxat HETNAM 5 CGK hiol-2-yl]propanoic acid FORMUL CGK C19 H27 N5 O16 P2 S1 RESIDUE CGL 49 CONECT N 3 CA H HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SG2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB12 HB13 CONECT CG1 4 CB1 CD1 HG12 HG13 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB22 HB23 CONECT SG2 2 SG CB2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT H 1 N CONECT HN 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 END HET CGL 49 HETNAM CGL CYSTINE-GLUTATHIONE FORMUL CGL C13 H22 N4 O8 S2 RESIDUE CGN 15 CONECT CB 4 CG CA HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG N OE1 CONECT N 3 CD CA HN CONECT OE1 1 CD CONECT C 3 CA O H CONECT CA 4 CB N C HA CONECT O 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN 1 N CONECT H 1 C CONECT HA 1 CA END HET CGN 15 HETNAM CGN 5-OXO-PYRROLIDINE-2-CARBALDEHYDE FORMUL CGN C5 H7 N1 O2 RESIDUE CGO 70 CONECT OAA 2 SAD NAA CONECT CAB 3 CBP CBT HAB CONECT OAC 1 SAD CONECT SAD 4 OAA OAC OAE CAI CONECT OAE 1 SAD CONECT CAF 3 CAG CAK HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI CAM CONECT CAI 3 SAD CAH CAJ CONECT CAJ 3 CAI CAO HAJ CONECT CAK 3 CAF CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAH CAL CAN CONECT CAN 3 CAM CAO NAV CONECT CAO 3 CAJ CAN NAP CONECT NAP 2 CAO NAQ CONECT NAQ 2 NAP CAR CONECT CAR 3 NAQ CAS CAW CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAY HAT CONECT OAU 2 SBC NAU CONECT NAV 3 CAN HNAV HNAA CONECT CAW 3 CAR CAX HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAT CAX CAZ CONECT CAZ 3 CAY CBA CBG CONECT CBA 3 CAZ CBB HBA CONECT CBB 3 CBA CBI HBB CONECT SBC 4 OAU OBE OBF CBR CONECT NBD 3 CBM HNBD HNBA CONECT OBE 1 SBC CONECT OBF 1 SBC CONECT CBG 3 CAZ CBH HBG CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBB CBH NBJ CONECT NBJ 2 CBI NBK CONECT NBK 2 NBJ CBL CONECT CBL 3 NBK CBM CBQ CONECT CBM 3 NBD CBL CBN CONECT CBN 3 CBM CBO CBS CONECT CBO 3 CBN CBP HBO CONECT CBP 3 CAB CBO HBP CONECT CBQ 3 CBL CBR HBQ CONECT CBR 3 SBC CBQ CBS CONECT CBS 3 CBN CBR CBT CONECT CBT 3 CAB CBS HBT CONECT NAA 1 OAA CONECT HAB 1 CAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT NAU 1 OAU CONECT HNAV 1 NAV CONECT HNAA 1 NAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HNBD 1 NBD CONECT HNBA 1 NBD CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBQ 1 CBQ CONECT HBT 1 CBT END HET CGO 70 HETSYN CGO congo red HETNAM CGO sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1- HETNAM 2 CGO diyl)bis(4-aminonaphthalene-1-sulfonate) FORMUL CGO C32 H22 N6 Na2 O6 S2 RESIDUE CGP 63 CONECT P 4 O1P O2P O3B O5D CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5B 2 C5X HO5C CONECT C5X 4 O5B C4X H51C H52C CONECT C4X 4 C5X O4B C3X H4B CONECT O4B 2 C4X C1X CONECT C3X 4 C4X O3B C2X H3B CONECT O3B 2 P C3X CONECT C2X 4 C3X C1X H21C H22C CONECT C1X 4 O4B C2X N1C H1B CONECT N1C 3 C1X CC2 CC6 CONECT CC2 3 N1C N3C O2C CONECT N3C 2 CC2 CC4 CONECT CC4 3 N3C CC5 N4C CONECT CC5 3 CC4 CC6 H5C CONECT CC6 3 N1C CC5 H6C CONECT O2C 1 CC2 CONECT N4C 3 CC4 H41C H42C CONECT O5D 2 P C5D CONECT C5D 4 O5D C4D H51G H52G CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3G CONECT C2D 4 C3D C1D H21G H22G CONECT C1D 4 O4D C2D N9G H1D CONECT N9G 3 C1D C8G C4G CONECT C8G 3 N9G N7G H8G CONECT N7G 2 C8G C5G CONECT C5G 3 N7G C6G C4G CONECT C6G 3 C5G O6G N1G CONECT O6G 1 C6G CONECT N1G 3 C6G C2G H1G CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G HN1G HN2G CONECT N3G 2 C2G C4G CONECT C4G 3 N9G C5G N3G CONECT HOP2 1 O2P CONECT HO5C 1 O5B CONECT H51C 1 C5X CONECT H52C 1 C5X CONECT H4B 1 C4X CONECT H3B 1 C3X CONECT H21C 1 C2X CONECT H22C 1 C2X CONECT H1B 1 C1X CONECT H5C 1 CC5 CONECT H6C 1 CC6 CONECT H41C 1 N4C CONECT H42C 1 N4C CONECT H51G 1 C5D CONECT H52G 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3G 1 O3D CONECT H21G 1 C2D CONECT H22G 1 C2D CONECT H1D 1 C1D CONECT H8G 1 C8G CONECT H1G 1 N1G CONECT HN1G 1 N2G CONECT HN2G 1 N2G END HET CGP 63 HETNAM CGP 2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE FORMUL CGP C19 H25 N8 O10 P1 RESIDUE CGQ 48 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C7 3 C3 N8 H71 CONECT N8 2 C7 N12 CONECT C9 3 C1 N10 N11 CONECT N10 3 C9 H101 H102 CONECT N11 3 C9 H111 H112 CONECT N12 3 N8 C13 H121 CONECT C13 3 N12 N15 N19 CONECT N15 3 C13 H151 H152 CONECT N19 3 C13 N20 H191 CONECT N20 2 N19 C21 CONECT C21 3 N20 C22 H211 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 C28 CONECT C27 3 C22 C26 H271 CONECT C28 3 C26 N29 N30 CONECT N29 3 C28 H291 H292 CONECT N30 3 C28 H301 H302 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H121 1 N12 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H191 1 N19 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H271 1 C27 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 END HET CGQ 48 HETSYN CGQ CGP40215A, BIS[[3-(AMINOIMINOMETHYL)PHENYL]METHYLENE] C HETSYN 2 CGQ ARBONIMIDIC DIHYDRAZIDE HETNAM CGQ 3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-[[A HETNAM 2 CGQ MINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM FORMUL CGQ C17 H22 N9 3+ RESIDUE CGR 59 CONECT O2B 2 PB HO2B CONECT PB 4 O2B O1B O3 O5'R CONECT O1B 1 PB CONECT O3 2 PB PA CONECT PA 4 O3 O2A O1A O5' CONECT O2A 1 PA CONECT O1A 2 PA HO1A CONECT O5'R 2 PB C5'R CONECT C5'R 4 O5'R C4'R H51 H52 CONECT C4'R 4 C5'R O4'R C3'R HC4' CONECT O4'R 2 C4'R C1'R CONECT C1'R 4 O4'R C2'R N7 HC1' CONECT C2'R 4 C1'R O2'R C3'R HC2' CONECT O2'R 2 C2'R HO2 CONECT C3'R 4 C4'R C2'R O3'R HC3' CONECT O3'R 2 C3'R HO3 CONECT N7 3 C1'R C8 C5A CONECT C8 4 N7 N9 H81 H82 CONECT N9 3 C8 C1' C4A CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 PA C5' CONECT C4A 3 N9 C5A N3A CONECT C5A 3 N7 C4A C6A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N2A N1A CONECT N2A 3 C2A H2A1 H2A2 CONECT N1A 3 C2A C6A HN1A CONECT C6A 3 C5A N1A O6A CONECT O6A 1 C6A CONECT HO2B 1 O2B CONECT HO1A 1 O1A CONECT H51 1 C5'R CONECT H52 1 C5'R CONECT HC4' 1 C4'R CONECT HC1' 1 C1'R CONECT HC2' 1 C2'R CONECT HO2 1 O2'R CONECT HC3' 1 C3'R CONECT HO3 1 O3'R CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2A1 1 N2A CONECT H2A2 1 N2A CONECT HN1A 1 N1A END HET CGR 59 HETSYN CGR CYCLIC GDP-RIBOSE HETNAM CGR CYCLIC GUANOSINE DIPHOSPHATE-RIBOSE FORMUL CGR C15 H23 N5 O14 P2 RESIDUE CGS 50 CONECT N1 3 CC CA S4 CONECT CC 4 N1 C5 HC1 HC2 CONECT CA 4 N1 C34 CB HA CONECT S4 4 N1 C17 O32 O33 CONECT C5 3 CC CD CY CONECT CD 3 C5 CE HD CONECT CE 3 CD CZ HE CONECT CZ 3 CE N11 HZ CONECT N11 2 CZ CY CONECT CY 3 C5 N11 HY CONECT C17 3 S4 CE2 CE1 CONECT CE2 3 C17 CD2 HE2 CONECT CD2 3 CE2 C20 HD2 CONECT C20 3 CD2 CD1 O27 CONECT CD1 3 C20 CE1 HD1 CONECT CE1 3 C17 CD1 HE1 CONECT O27 2 C20 COM CONECT COM 4 O27 HOM1 HOM2 HOM3 CONECT O32 1 S4 CONECT O33 1 S4 CONECT C34 3 CA N35 O47 CONECT N35 3 C34 O48 H49 CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB HG11 HG12 HG13 CONECT O47 1 C34 CONECT O48 2 N35 H50 CONECT HC1 1 CC CONECT HC2 1 CC CONECT HA 1 CA CONECT HD 1 CD CONECT HE 1 CE CONECT HZ 1 CZ CONECT HY 1 CY CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOM1 1 COM CONECT HOM2 1 COM CONECT HOM3 1 COM CONECT H49 1 N35 CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT H50 1 O48 END HET CGS 50 HETSYN CGS CGS-27023A HETNAM CGS N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)A HETNAM 2 CGS MINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE FORMUL CGS C18 H23 N3 O5 S1 RESIDUE CGT 47 CONECT C1 4 S1 C2 C7 H1 CONECT S1 2 C1 C13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C7 C6 H5 CONECT C7 4 C1 C5 H7C1 H7C2 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT CB 4 CG C13 HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C13 3 S1 CB N17 CONECT N17 2 C13 O18 CONECT O18 2 N17 S19 CONECT S19 4 O18 O20 O21 O22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT O22 2 S19 H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H22 1 O22 END HET CGT 47 HETSYN CGT (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCL HETSYN 2 CGT OHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE HETNAM CGT CARBA-GLUCOTROPAEOLIN FORMUL CGT C15 H21 N1 O8 S2 RESIDUE CGU 22 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 3 CG OE11 OE12 CONECT CD2 3 CG OE21 OE22 CONECT OE11 1 CD1 CONECT OE12 2 CD1 HE12 CONECT OE21 1 CD2 CONECT OE22 2 CD2 HE22 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HE12 1 OE12 CONECT HE22 1 OE22 END HET CGU 22 HETNAM CGU GAMMA-CARBOXY-GLUTAMIC ACID FORMUL CGU C6 H9 N1 O6 RESIDUE CGV 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA SG H5 H6 CONECT C 3 CA O OXT CONECT O 1 C CONECT SG 2 CB CD1 CONECT OZ2 2 CE1 H8 CONECT CE1 3 OZ2 OZ3 CD1 CONECT OZ3 1 CE1 CONECT CD1 4 SG CE1 OD2 H9 CONECT OD2 2 CD1 H10 CONECT H 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H8 1 OZ2 CONECT H9 1 CD1 CONECT H10 1 OD2 CONECT OXT 2 C H3 CONECT H3 1 OXT END HET CGV 21 HETNAM CGV S-[(R)-carboxy(hydroxy)methyl]-L-cysteine FORMUL CGV C5 H9 N1 O5 S1 RESIDUE CH 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CH 36 HETNAM CH N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE FORMUL CH C9 H15 N3 O8 P1 1+ RESIDUE CH0 216 CONECT C1 4 O1 C2 O5 H114 CONECT O1 2 C1 C34 CONECT C2 4 C1 O2 C3 H1 CONECT O2 2 C2 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H4 CONECT C4 4 C3 O4 C5 H5 CONECT O4 2 C4 C55 CONECT C5 4 C4 O5 C6 H6 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H7 H8 CONECT O6 2 C6 H9 CONECT C7 4 C8 C12 H10 H11 CONECT C8 4 C7 C9 O8 H12 CONECT C9 4 C8 C10 H13 H14 CONECT C10 4 C9 C11 C13 H15 CONECT C11 4 C10 C12 C16 C24 CONECT C12 4 C7 C11 H16 H17 CONECT C13 4 C10 C14 H18 H19 CONECT C14 4 C13 C15 O7 H20 CONECT C15 4 C14 C16 C17 H21 CONECT C16 4 C11 C15 C20 H22 CONECT C17 4 C15 C18 C21 H23 CONECT C18 4 C17 C19 C23 C25 CONECT C19 4 C18 C20 O9 H24 CONECT C20 4 C16 C19 H25 H26 CONECT C21 4 C17 C22 H27 H28 CONECT C22 4 C21 C23 H29 H30 CONECT C23 4 C18 C22 C26 H31 CONECT C24 4 C11 H32 H33 H34 CONECT C25 4 C18 H35 H36 H37 CONECT O7 2 C14 C33 CONECT O8 2 C8 C35 CONECT C26 4 C23 C27 C30 H38 CONECT C27 4 C26 C28 H39 H40 CONECT C28 4 C27 C29 H41 H42 CONECT C29 4 C28 H43 H44 H45 CONECT C30 4 C26 H46 H47 H48 CONECT O9 2 C19 C31 CONECT C31 4 O9 C32 H49 H50 CONECT C32 4 C31 O11 H51 H52 CONECT C33 4 O7 C34 H53 H54 CONECT C34 4 O1 C33 H55 H56 CONECT C35 4 O8 C36 H57 H58 CONECT C36 4 C35 O10 H59 H60 CONECT O10 2 C36 C43 CONECT O11 2 C32 C37 CONECT C37 4 O11 C38 O12 H61 CONECT C38 4 C37 C39 O15 H62 CONECT O12 2 C37 C40 CONECT C39 4 C38 C41 O16 H63 CONECT C40 4 O12 C41 C42 H64 CONECT C41 4 C39 C40 O13 H65 CONECT O13 2 C41 C56 CONECT C42 4 C40 O14 H66 H67 CONECT O14 2 C42 H68 CONECT O15 2 C38 H69 CONECT O16 2 C39 H70 CONECT C43 4 O10 O17 C44 H71 CONECT O17 2 C43 C46 CONECT C44 4 C43 C45 O20 H72 CONECT C45 4 C44 C47 O21 H73 CONECT C46 4 O17 C47 C48 H74 CONECT C47 4 C45 C46 O18 H75 CONECT O18 2 C47 C49 CONECT C48 4 C46 O19 H76 H77 CONECT O19 2 C48 H78 CONECT O20 2 C44 H79 CONECT O21 2 C45 H80 CONECT C49 4 O18 O22 C50 H81 CONECT O22 2 C49 C52 CONECT C50 4 C49 C51 O25 H82 CONECT C51 4 C50 C53 O26 H83 CONECT C52 4 O22 C53 C54 H84 CONECT C53 4 C51 C52 O23 H85 CONECT O23 2 C53 H86 CONECT C54 4 C52 O24 H87 H88 CONECT O24 2 C54 H89 CONECT O25 2 C50 H90 CONECT O26 2 C51 H91 CONECT H1 1 C2 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H4 1 O3 CONECT H5 1 C4 CONECT C55 4 O4 O27 C60 H92 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 O6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C22 CONECT H30 1 C22 CONECT H31 1 C23 CONECT H32 1 C24 CONECT H33 1 C24 CONECT H34 1 C24 CONECT H35 1 C25 CONECT H36 1 C25 CONECT H37 1 C25 CONECT H38 1 C26 CONECT H39 1 C27 CONECT H40 1 C27 CONECT H41 1 C28 CONECT H42 1 C28 CONECT H43 1 C29 CONECT H44 1 C29 CONECT H45 1 C29 CONECT H46 1 C30 CONECT H47 1 C30 CONECT H48 1 C30 CONECT H49 1 C31 CONECT H50 1 C31 CONECT H51 1 C32 CONECT H52 1 C32 CONECT H53 1 C33 CONECT H54 1 C33 CONECT H55 1 C34 CONECT H56 1 C34 CONECT H57 1 C35 CONECT H58 1 C35 CONECT H59 1 C36 CONECT H60 1 C36 CONECT H61 1 C37 CONECT H62 1 C38 CONECT H63 1 C39 CONECT H64 1 C40 CONECT H65 1 C41 CONECT C56 4 O13 O32 C65 H93 CONECT H66 1 C42 CONECT H67 1 C42 CONECT H68 1 O14 CONECT H69 1 O15 CONECT H70 1 O16 CONECT H71 1 C43 CONECT H72 1 C44 CONECT H73 1 C45 CONECT H74 1 C46 CONECT H75 1 C47 CONECT H76 1 C48 CONECT H77 1 C48 CONECT H78 1 O19 CONECT H79 1 O20 CONECT H80 1 O21 CONECT H81 1 C49 CONECT H82 1 C50 CONECT H83 1 C51 CONECT H84 1 C52 CONECT H85 1 C53 CONECT H86 1 O23 CONECT H87 1 C54 CONECT H88 1 C54 CONECT H89 1 O24 CONECT H90 1 O25 CONECT H91 1 O26 CONECT O27 2 C55 C57 CONECT C57 4 O27 C58 C61 H94 CONECT C58 4 C57 C59 O30 H95 CONECT C59 4 C58 C60 O29 H96 CONECT C60 4 C55 C59 O28 H97 CONECT O28 2 C60 H98 CONECT O29 2 C59 H99 CONECT O30 2 C58 H100 CONECT C61 4 C57 O31 H101 H102 CONECT O31 2 C61 H103 CONECT O32 2 C56 C62 CONECT C62 4 O32 C63 C66 H104 CONECT C63 4 C62 C64 O35 H105 CONECT C64 4 C63 C65 O34 H106 CONECT C65 4 C56 C64 O33 H107 CONECT O33 2 C65 H108 CONECT O34 2 C64 H109 CONECT O35 2 C63 H110 CONECT C66 4 C62 O36 H111 H112 CONECT O36 2 C66 H113 CONECT H92 1 C55 CONECT H93 1 C56 CONECT H94 1 C57 CONECT H95 1 C58 CONECT H96 1 C59 CONECT H97 1 C60 CONECT H98 1 O28 CONECT H99 1 O29 CONECT H100 1 O30 CONECT H101 1 C61 CONECT H102 1 C61 CONECT H103 1 O31 CONECT H104 1 C62 CONECT H105 1 C63 CONECT H106 1 C64 CONECT H107 1 C65 CONECT H108 1 O33 CONECT H109 1 O34 CONECT H110 1 O35 CONECT H111 1 C66 CONECT H112 1 C66 CONECT H113 1 O36 CONECT H114 1 C1 END HET CH0 216 HETSYN CH0 3,7,12-tris[(-D-maltopyranosyl)ethyloxy]cholane HETNAM CH0 2-{[(3alpha,5alpha,7alpha,8alpha,10alpha,12alpha,17alph HETNAM 2 CH0 a)-3,12-bis{2-[(4-O-alpha-D-glucopyranosyl-beta-D-gluco HETNAM 3 CH0 pyranosyl)oxy]ethoxy}cholan-7-yl]oxy}ethyl 4-O-alpha-D- HETNAM 4 CH0 glucopyranosyl-beta-D-glucopyranoside FORMUL CH0 C66 H114 O36 RESIDUE CH1 44 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' H3'2 H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3'2 1 C3' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOG3 1 O3G END HET CH1 44 HETNAM CH1 3'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE FORMUL CH1 C9 H16 N3 O13 P3 RESIDUE CH2 3 CONECT C 2 H1 H2 CONECT H1 1 C CONECT H2 1 C END HET CH2 3 HETNAM CH2 METHYLENE GROUP FORMUL CH2 C1 H2 RESIDUE CH3 5 CONECT C 4 HC1 HC2 HC3 HC4 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT HC4 1 C END HET CH3 5 HETNAM CH3 METHYL GROUP FORMUL CH3 C1 H4 RESIDUE CH4 33 CONECT CA 4 CB1 CB2 C HA CONECT CB1 4 CA NG1 HB12 HB13 CONECT NG1 3 CB1 CD1 HG1 CONECT CD1 4 NG1 CE1 HD12 HD13 CONECT CE1 4 CD1 NZ1 HE12 HE13 CONECT NZ1 3 CE1 HZ11 HZ12 CONECT CB2 4 CA NG2 HB22 HB23 CONECT NG2 3 CB2 CD2 HG2 CONECT CD2 4 NG2 CE2 HD22 HD23 CONECT CE2 4 CD2 NZ2 HE22 HE23 CONECT NZ2 3 CE2 HZ21 HZ22 CONECT C 3 CA O H CONECT O 1 C CONECT HA 1 CA CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HG1 1 NG1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HZ11 1 NZ1 CONECT HZ12 1 NZ1 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HG2 1 NG2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HZ21 1 NZ2 CONECT HZ22 1 NZ2 CONECT H 1 C END HET CH4 33 HETNAM CH4 3-[(2-AMINOETHYL)AMINO]-2-{[(2-AMINOETHYL)AMINO]METHYL} HETNAM 2 CH4 PROPANAL FORMUL CH4 C8 H20 N4 O1 RESIDUE CH5 37 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H2P 1 O2P END HET CH5 37 HETSYN CH5 GLYCERO-3-PHOSPHOCHOLINE HETNAM CH5 2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N-TRIMET HETNAM 2 CH5 HYLETHANAMINIUM FORMUL CH5 C8 H21 N1 O6 P1 1+ RESIDUE CH6 43 CONECT N1 3 CA1 HN11 HN12 CONECT CE 4 SD HE1A HE2A HE3 CONECT SD 2 CE CG1 CONECT CG1 4 SD CB1 HG11 HG12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT OH 2 CZ HOH CONECT CD2 3 CE2 CG2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 OH CE2 CE1 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG2 HD1 CONECT CG2 3 CD2 CD1 CB2 CONECT CB2 3 CG2 CA2 HB2 CONECT CA2 3 N2 CB2 C2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HE1A 1 CE CONECT HE2A 1 CE CONECT HE3 1 CE CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA1 1 CA1 CONECT HOH 1 OH CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HB2 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET CH6 43 HETSYN CH6 CHROMOPHORE (MET-TYR-GLY) HETNAM CH6 {(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-h HETNAM 2 CH6 ydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol HETNAM 3 CH6 -1-yl}acetic acid FORMUL CH6 C16 H19 N3 O4 S1 RESIDUE CH7 41 CONECT NZ 2 CA1 CE CONECT CA1 3 NZ CB C1 CONECT CB 4 CA1 CG HB1 HB2A CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1A HD2A CONECT CE 4 NZ CD HE1A HE2A CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT OH 2 CZ HOH CONECT CD2 3 CE2 CG2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 OH CE2 CE1 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG2 HD1 CONECT CG2 3 CD2 CD1 CB2 CONECT CB2 3 CG2 CA2 HB2 CONECT CA2 3 N2 CB2 C2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HB1 1 CB CONECT HB2A 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1A 1 CD CONECT HD2A 1 CD CONECT HE1A 1 CE CONECT HE2A 1 CE CONECT HOH 1 OH CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HB2 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET CH7 41 HETSYN CH7 CHROMOPHORE (LYS-TYR-GLY) HETNAM CH7 [(4Z)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-2-(3,4,5,6-TETRAHY HETNAM 2 CH7 DROPYRIDIN-2-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC AC HETNAM 3 CH7 ID FORMUL CH7 C17 H17 N3 O4 RESIDUE CH8 24 CONECT CAF 3 CAD CAN HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAE CAN HAG CONECT CAN 3 CAF CAG OAK CONECT OAK 2 CAN CAO CONECT CAO 3 OAK CAI CAM CONECT CAI 3 CAO CAH HAI CONECT CAH 3 CAI CAL HAH CONECT CAL 3 CAH CL1 CAJ CONECT CL1 1 CAL CONECT CAJ 3 CAL CAM HAJ CONECT CAM 3 CAO CAJ OAA CONECT OAA 2 CAM HAA CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAA 1 OAA CONECT HAH 1 CAH END HET CH8 24 HETNAM CH8 5-CHLORO-2-PHENOXYPHENOL FORMUL CH8 C12 H9 Cl1 O2 RESIDUE CHA 30 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 4 C3 C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N2 3 C2 HN21 HN22 CONECT O1 2 C1 HO1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO1 1 O1 END HET CHA 30 HETNAM CHA 1-HYDROXY-2-AMINO-3-CYCLOHEXYLPROPANE FORMUL CHA C9 H19 N1 O1 RESIDUE CHB 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 CL3 C4 CONECT CL3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET CHB 16 HETNAM CHB 3-CHLORO-4-HYDROXYBENZOIC ACID FORMUL CHB C7 H5 Cl1 O3 RESIDUE CHC 74 CONECT C1 4 C2 C10 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 C10 HC5 CONECT C6 4 C5 C7 C26 HC6 CONECT C7 4 C6 O7 C8 HC7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 HC8 CONECT C9 4 C8 C10 C11 HC9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14C CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17C CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20C CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 OT1 OT2 CONECT C25 4 C26 H251 H252 H253 CONECT C26 4 C6 C25 H261 H262 CONECT OT1 2 C24 HT1O CONECT OT2 1 C24 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14C 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17C 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20C 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HT1O 1 OT1 END HET CHC 74 HETNAM CHC 6-ETHYL-CHENODEOXYCHOLIC ACID FORMUL CHC C26 H44 O4 RESIDUE CHD 69 CONECT C1 4 C2 C10 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT O25 1 C24 CONECT C24 3 C23 O25 O26 CONECT O26 2 C24 H26 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 O26 END HET CHD 69 HETNAM CHD CHOLIC ACID FORMUL CHD C24 H40 O5 RESIDUE CHF 37 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH1 OH2 CM CONECT OH1 2 CH HH1 CONECT OH2 2 CH HH2 CONECT CM 4 CH F1 F2 C CONECT F1 1 CM CONECT F2 1 CM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT HXT 1 OXT END HET CHF 37 HETNAM CHF CYCLOHEXYLFLUOROSTATONE FORMUL CHF C11 H19 F2 N1 O4 RESIDUE CHG 26 CONECT N 3 CA HN HNA CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 4 CA C2 C6 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HOXT 1 OXT END HET CHG 26 HETNAM CHG CYCLOHEXYL-GLYCINE FORMUL CHG C8 H15 N1 O2 RESIDUE CHH 28 CONECT O7 1 C5 CONECT C5 3 O7 C6 C4 CONECT C6 4 C5 H61 H62 H63 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 N1 H21 H22 CONECT N1 4 C2 C9 C10 C8 CONECT C9 4 N1 H91 H92 H93 CONECT C10 4 N1 H101 H102 H103 CONECT C8 4 N1 H81 H82 H83 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET CHH 28 HETSYN CHH 4-KETOAMYLTRIMETHYLAMMONIUM HETNAM CHH N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM FORMUL CHH C8 H18 N1 O1 1+ RESIDUE CHI 54 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 C8 HN1 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H61 CONECT C7 3 C5 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C8 O1 N2 CONECT O1 1 C9 CONECT N2 3 C9 C10 HN2 CONECT C10 4 N2 C11 C17 H101 CONECT C11 3 C10 O2 N3 CONECT O2 1 C11 CONECT N3 3 C11 C12 C16 CONECT C12 4 N3 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 O3 C15 H14 CONECT O3 2 C14 HO3 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N3 C15 H161 H162 CONECT C17 4 C10 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 F1 C22 CONECT F1 1 C21 CONECT C22 3 C21 C23 H221 CONECT C23 3 C18 C22 H231 CONECT H21 1 C2 CONECT H31 1 C3 CONECT HN1 1 N1 CONECT H61 1 C6 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT HO3 1 O3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H221 1 C22 CONECT H231 1 C23 END HET CHI 54 HETNAM CHI 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-FLUOROBENZYL HETNAM 2 CHI )-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]AMIDE FORMUL CHI C23 H23 Cl1 F1 N3 O3 RESIDUE CHJ 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 O13 C3 CONECT O13 2 C2 C14 CONECT C14 3 O13 C15 C19 CONECT C15 3 C14 O20 C16 CONECT O20 2 C15 H2 CONECT C16 3 C15 C17 H3 CONECT C17 3 C16 CL1 C18 CONECT CL1 1 C17 CONECT C18 3 C17 C19 H4 CONECT C19 3 C14 C18 H5 CONECT C3 3 C2 C4 H6 CONECT C4 3 C3 C5 O11 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H7 CONECT C7 3 C5 C12 C8 CONECT C12 4 C7 H8 H9 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 O10 O11 CONECT O10 1 C9 CONECT O11 2 C4 C9 CONECT H1 1 C1 CONECT H2 1 O20 CONECT H3 1 C16 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C3 CONECT H7 1 C6 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C8 END HET CHJ 32 HETNAM CHJ 7-(4-chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one FORMUL CHJ C16 H11 Cl1 O4 RESIDUE CHK 55 CONECT OX1 1 CX1 CONECT CX1 3 OX1 CX2 NX1 CONECT CX2 4 CX1 CX3 HX21 HX22 CONECT CX3 4 CX2 CX4 CX8 H1 CONECT CX4 4 CX3 CX5 HX41 HX42 CONECT CX5 4 CX4 CX6 HX51 HX52 CONECT CX6 4 CX5 CX7 HX61 HX62 CONECT CX7 4 CX6 CX8 HX71 HX72 CONECT CX8 4 CX3 CX7 HX81 HX82 CONECT NX1 3 CX1 CX9 CXB CONECT CX9 4 NX1 CXA HX91 HX92 CONECT CXA 4 CX9 OX2 HXA1 HXA2 CONECT OX2 2 CXA HX2 CONECT CXB 4 NX1 CXC HXB1 HXB2 CONECT CXC 4 CXB OX3 CXD HXC CONECT OX3 2 CXC HX3 CONECT CXD 4 CXC OX4 CXE HXD CONECT OX4 2 CXD HX4 CONECT CXE 4 CXD OX5 CXF HXE CONECT OX5 2 CXE HX5 CONECT CXF 4 CXE OX6 CXG HXF CONECT OX6 2 CXF HX6 CONECT CXG 4 CXF OX7 HXG1 HXG2 CONECT OX7 2 CXG HX7 CONECT HX21 1 CX2 CONECT HX22 1 CX2 CONECT H1 1 CX3 CONECT HX41 1 CX4 CONECT HX42 1 CX4 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT HX61 1 CX6 CONECT HX62 1 CX6 CONECT HX71 1 CX7 CONECT HX72 1 CX7 CONECT HX81 1 CX8 CONECT HX82 1 CX8 CONECT HX91 1 CX9 CONECT HX92 1 CX9 CONECT HXA1 1 CXA CONECT HXA2 1 CXA CONECT HX2 1 OX2 CONECT HXB1 1 CXB CONECT HXB2 1 CXB CONECT HXC 1 CXC CONECT HX3 1 OX3 CONECT HXD 1 CXD CONECT HX4 1 OX4 CONECT HXE 1 CXE CONECT HX5 1 OX5 CONECT HXF 1 CXF CONECT HX6 1 OX6 CONECT HXG1 1 CXG CONECT HXG2 1 CXG CONECT HX7 1 OX7 END HET CHK 55 HETSYN CHK C-HEGA-8, CYCLOHEXYLETHANOYL-N-HYDROXYETHYLGLUCOAMIDE HETNAM CHK 6-[(CYCLOHEXYLACETYL)(2-HYDROXYETHYL)AMINO]-6-DEOXY-D-X HETNAM 2 CHK YLO-HEXITOL FORMUL CHK C16 H31 N1 O7 RESIDUE CHL 136 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 3 C2C OMC HMC CONECT OMC 1 CMC CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CHL 136 HETNAM CHL CHLOROPHYLL B FORMUL CHL C55 H70 Mg1 N4 O6 2+ RESIDUE CHM 10 CONECT C1 4 C2 CL1 H11 H12 CONECT C2 3 C1 C3 O CONECT C3 4 C2 CL3 H31 H32 CONECT O 1 C2 CONECT CL1 1 C1 CONECT CL3 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 END HET CHM 10 HETSYN CHM CHLOROMETYL-KETONE HETNAM CHM 1,3-DICHLORO-PROPAN-2-ONE FORMUL CHM C3 H4 Cl2 O1 RESIDUE CHN 25 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C7 C3 H21 CONECT C7 4 C2 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 N2 H51 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C2 C4 H31 H32 CONECT N2 3 C5 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET CHN 25 HETNAM CHN 4-AMINOMETHYL-CYCLOHEXYLAMINE FORMUL CHN C7 H16 N2 RESIDUE CHO 75 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 O24 N25 CONECT O24 1 C24 CONECT N25 3 C24 C26 HN CONECT C26 4 N25 C27 H261 H262 CONECT C27 3 C26 OT1 OT2 CONECT OT1 1 C27 CONECT OT2 2 C27 HOT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HOT 1 OT2 END HET CHO 75 HETNAM CHO GLYCOCHENODEOXYCHOLIC ACID FORMUL CHO C26 H43 N1 O5 RESIDUE CHP 21 CONECT N 3 CA H H2 CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 CL3 C4 CONECT CL3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HC2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CHP 21 HETNAM CHP 3-CHLORO-4-HYDROXYPHENYLGLYCINE FORMUL CHP C8 H8 Cl1 N1 O3 RESIDUE CHQ 31 CONECT N 3 CA CP H CONECT CA 4 N C CB HA CONECT C 3 CA O NP CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT ND1 3 CE1 CG HD1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CE1 CD2 CONECT CD2 3 NE2 CG HD2 CONECT CG 3 CB ND1 CD2 CONECT NP 3 C CAP CDP CONECT CAP 4 NP CP CBP HAP CONECT CP 3 N CAP OP CONECT OP 1 CP CONECT CBP 4 CAP CGP HBP1 HBP2 CONECT CGP 4 CBP CDP HGP1 HGP2 CONECT CDP 4 NP CGP HDP1 HDP2 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 ND1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HAP 1 CAP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HDP1 1 CDP CONECT HDP2 1 CDP END HET CHQ 31 HETSYN CHQ (3S,8AR)-3-(1H-IMIDAZOL-5-YLMETHYL)HEXAHYDROPYRROLO[1,2 HETSYN 2 CHQ -A]PYRAZINE-1,4-DIONE HETNAM CHQ CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR FORMUL CHQ C11 H14 N4 O2 RESIDUE CHR 81 CONECT C1 3 C2 C9 C12 CONECT C2 2 C1 C3 CONECT C3 2 C2 C4 CONECT C4 4 C3 O2 C5 C33 CONECT O2 2 C4 C5 CONECT C5 4 C4 O2 C6 H5 CONECT C6 2 C5 C7 CONECT C7 2 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 4 C9 O1 C11 H10 CONECT O1 2 C10 C13 CONECT C11 4 C10 O6 C12 H11 CONECT O6 2 C11 C20 CONECT C12 3 C1 C11 H12 CONECT C13 4 O1 O3 C14 H13 CONECT O3 2 C13 C17 CONECT C14 4 C13 N1 C15 H14 CONECT N1 3 C14 C19 HN1 CONECT C19 4 N1 H191 H192 H193 CONECT C15 4 C14 O4 C16 H15 CONECT O4 2 C15 HO4 CONECT C16 4 C15 O5 C17 H16 CONECT O5 2 C16 HO5 CONECT C17 4 O3 C16 C18 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C20 3 O6 O7 C21 CONECT O7 1 C20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 O9 C23 CONECT O9 2 C22 HO9 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C30 CONECT C26 3 C21 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 O8 C29 CONECT O8 2 C28 C31 CONECT C31 4 O8 H311 H312 H313 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 C32 CONECT C32 4 C30 H321 H322 H323 CONECT C33 4 C4 O10 C35 H33 CONECT O10 2 C33 C34 CONECT C34 3 O10 O11 O12 CONECT O11 1 C34 CONECT O12 2 C34 C35 CONECT C35 4 C33 O12 H351 H352 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN1 1 N1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H15 1 C15 CONECT HO4 1 O4 CONECT H16 1 C16 CONECT HO5 1 O5 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO9 1 O9 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H29 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 END HET CHR 81 HETSYN CHR NCS-CHROMOPHORE HETNAM CHR NEOCARZINOSTATIN-CHROMOPHORE FORMUL CHR C35 H33 N1 O12 RESIDUE CHS 36 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH C HM1 HM2 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HXT 1 OXT END HET CHS 36 HETNAM CHS 4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTANOIC ACID FORMUL CHS C11 H21 N1 O3 RESIDUE CHT 21 CONECT C4 4 C5 O6 HC41 HC42 CONECT C5 4 C4 N1 HC51 HC52 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 H81 H82 H83 CONECT O6 2 C4 HO6 CONECT N1 4 C5 C6 C7 C8 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO6 1 O6 END HET CHT 21 HETNAM CHT CHOLINE ION FORMUL CHT C5 H14 N1 O1 1+ RESIDUE CHU 51 CONECT C4 3 C5 C1 H1 CONECT C5 3 C4 C6 O10 CONECT C6 3 C5 C7 C3 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C13 C9 CONECT C13 4 C8 C14 H2 H3 CONECT C20 3 C19 N21 H4 CONECT C22 3 C14 C23 F33 CONECT C26 3 C14 C25 H5 CONECT C1 3 C4 C2 O15 CONECT C2 3 C1 C3 H6 CONECT C3 3 C6 C2 H7 CONECT C9 3 C8 O10 O11 CONECT O10 2 C5 C9 CONECT O11 1 C9 CONECT C12 4 C7 H8 H9 H10 CONECT C14 3 C13 C22 C26 CONECT O15 2 C1 C16 CONECT C16 3 O15 N17 N21 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 H11 CONECT C19 3 C20 C18 H12 CONECT N21 2 C20 C16 CONECT C23 3 C22 N24 N27 CONECT N24 2 C23 C25 CONECT C25 3 C26 N24 H13 CONECT N27 3 C23 S28 H14 CONECT S28 4 N27 N29 O31 O32 CONECT N29 3 S28 C30 H15 CONECT C30 4 N29 H16 H17 H18 CONECT O31 1 S28 CONECT O32 1 S28 CONECT F33 1 C22 CONECT H1 1 C4 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 C20 CONECT H5 1 C26 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C25 CONECT H14 1 N27 CONECT H15 1 N29 CONECT H16 1 C30 CONECT H17 1 C30 CONECT H18 1 C30 END HET CHU 51 HETSYN CHU CH5126766 HETNAM CHU N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H HETNAM 2 CHU -chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric di HETNAM 3 CHU amide FORMUL CHU C21 H18 F1 N5 O5 S1 RESIDUE CHV 30 CONECT C1 3 O11 C2 O6 CONECT O11 1 C1 CONECT C2 3 C1 O13 C3 CONECT O13 2 C2 C14 CONECT C14 3 O13 C15 C19 CONECT C15 3 C14 O20 C16 CONECT O20 2 C15 H1 CONECT C16 3 C15 C17 H2 CONECT C17 3 C16 CL1 C18 CONECT CL1 1 C17 CONECT C18 3 C17 C19 H3 CONECT C19 3 C14 C18 H4 CONECT C3 3 C2 C4 H5 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 O6 C7 CONECT O6 2 C1 C5 CONECT C7 3 C5 C8 H6 CONECT C8 3 C7 O12 C9 CONECT O12 2 C8 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C4 C9 H9 CONECT H1 1 O20 CONECT H2 1 C16 CONECT H3 1 C18 CONECT H4 1 C19 CONECT H5 1 C3 CONECT H6 1 C7 CONECT H7 1 O12 CONECT H8 1 C9 CONECT H9 1 C10 END HET CHV 30 HETNAM CHV 3-(4-chloro-2-hydroxyphenoxy)-7-hydroxy-2H-chromen-2-on HETNAM 2 CHV e FORMUL CHV C15 H9 Cl1 O5 RESIDUE CHW 49 CONECT OAA 2 CAB HOAA CONECT CAB 3 OAA CAC CAO CONECT CAC 3 CAB CAD CAP CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAG CAR CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAH1 CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK CAS CONECT CAK 4 CAJ OAL CAT HAK CONECT OAL 2 CAK HOAL CONECT OAM 1 CAN CONECT CAN 3 OAM CAO HAN CONECT CAO 3 CAB CAN CAU CONECT CAP 3 CAC OAQ CAV CONECT OAQ 2 CAP HOAQ CONECT CAR 4 CAF HAR HARA HARB CONECT CAS 4 CAJ HAS HASA HASB CONECT CAT 4 CAK HAT HATA HATB CONECT CAU 3 CAO CAV CAX CONECT CAV 3 CAP CAU CLAW CONECT CLAW 1 CAV CONECT CAX 4 CAU HAX HAXA HAXB CONECT HOAA 1 OAA CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HOAL 1 OAL CONECT HAN 1 CAN CONECT HOAQ 1 OAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAI 1 CAI CONECT HAH1 1 CAH END HET CHW 49 HETNAM CHW 3-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dime HETNAM 2 CHW thylnona-2,6-dien-1-yl]-2-methylbenzaldehyde FORMUL CHW C19 H25 Cl1 O4 RESIDUE CHX 18 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET CHX 18 HETNAM CHX CYCLOHEXANE FORMUL CHX C6 H12 RESIDUE CHZ 26 CONECT OAA 1 CAM CONECT CAM 3 OAA CAO CAP CONECT CAO 3 CAM CAI CAQ CONECT CAI 3 CAO CAE HAI CONECT CAE 3 CAI CAG HAE CONECT CAG 3 CAE CAK HAG CONECT CAK 3 CAG OAC CAQ CONECT OAC 2 CAK HOAC CONECT CAQ 3 CAO CAK CAN CONECT CAN 3 CAQ OAB CAR CONECT OAB 1 CAN CONECT CAR 3 CAN CAP CAL CONECT CAP 3 CAM CAR CAJ CONECT CAJ 3 CAP CAF HAJ CONECT CAF 3 CAJ CAH HAF CONECT CAH 3 CAF CAL HAH CONECT CAL 3 CAR CAH OAD CONECT OAD 2 CAL HOAD CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HOAC 1 OAC CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HOAD 1 OAD END HET CHZ 26 HETSYN CHZ Chrysazin HETNAM CHZ 1,8-dihydroxyanthracene-9,10-dione FORMUL CHZ C14 H8 O4 RESIDUE CI1 56 CONECT O32 1 S30 CONECT S30 4 O32 O31 CP NJ CONECT O31 1 S30 CONECT CP 4 S30 CGB HP1C HP2C CONECT CGB 3 CP CD2 CD1 CONECT CD2 3 CGB CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CGB CE1 HD1 CONECT NJ 3 S30 CI CH CONECT CI 4 NJ CK HI1C HI2C CONECT CK 4 CI CG HK1C HK2C CONECT CG 4 CK CF HG1C HG2C CONECT CH 4 NJ CF HH1C HH2C CONECT CF 4 CG CH CB CO CONECT CB 3 CF O13 CM CONECT O13 1 CB CONECT CM 3 CB CA HM CONECT CA 3 CM O14 CE CONECT O14 2 CA H14 CONECT CE 3 CA OAN OAO CONECT OAN 2 CE HAN CONECT OAO 1 CE CONECT CO 4 CF CGA HO1C HO2C CONECT CGA 3 CO CDB CDA CONECT CDB 3 CGA CEB HDB CONECT CEB 3 CDB CZB HEB CONECT CDA 3 CGA CEA HDA CONECT CEA 3 CDA CZB HEA CONECT CZB 3 CEB CEA CL CONECT CL 1 CZB CONECT HP1C 1 CP CONECT HP2C 1 CP CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HI1C 1 CI CONECT HI2C 1 CI CONECT HH1C 1 CH CONECT HH2C 1 CH CONECT HK1C 1 CK CONECT HK2C 1 CK CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HO1C 1 CO CONECT HO2C 1 CO CONECT HM 1 CM CONECT H14 1 O14 CONECT HAN 1 OAN CONECT HDB 1 CDB CONECT HDA 1 CDA CONECT HEB 1 CEB CONECT HEA 1 CEA END HET CI1 56 HETNAM CI1 (2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piper HETNAM 2 CI1 idin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid FORMUL CI1 C23 H24 Cl1 N1 O6 S1 RESIDUE CI2 55 CONECT C1 4 C2 H24 H25 H26 CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 C22 H27 CONECT C5 4 C4 C6 H28 H29 CONECT C6 4 C5 C7 H30 H31 CONECT C7 4 C6 C8 C22 H32 CONECT C8 4 C7 C9 C19 H33 CONECT C9 4 C8 C10 H34 H35 CONECT C10 4 C9 C11 H36 H37 CONECT C11 4 C10 C12 C17 H38 CONECT C12 4 C11 C13 H39 H40 CONECT C13 3 C12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 C16 H41 H42 CONECT C16 4 C15 C17 H43 H44 CONECT C17 4 C11 C16 C18 C19 CONECT C18 4 C17 H45 H46 H47 CONECT C19 4 C8 C17 C20 H48 CONECT C20 4 C19 C21 H49 H50 CONECT C21 4 C20 C22 H51 H52 CONECT C22 4 C4 C7 C21 C23 CONECT C23 4 C22 H53 H54 H55 CONECT H24 1 C1 CONECT H25 1 C1 CONECT H26 1 C1 CONECT H27 1 C4 CONECT H28 1 C5 CONECT H29 1 C5 CONECT H30 1 C6 CONECT H31 1 C6 CONECT H32 1 C7 CONECT H33 1 C8 CONECT H34 1 C9 CONECT H35 1 C9 CONECT H36 1 C10 CONECT H37 1 C10 CONECT H38 1 C11 CONECT H39 1 C12 CONECT H40 1 C12 CONECT H41 1 C15 CONECT H42 1 C15 CONECT H43 1 C16 CONECT H44 1 C16 CONECT H45 1 C18 CONECT H46 1 C18 CONECT H47 1 C18 CONECT H48 1 C19 CONECT H49 1 C20 CONECT H50 1 C20 CONECT H51 1 C21 CONECT H52 1 C21 CONECT H53 1 C23 CONECT H54 1 C23 CONECT H55 1 C23 END HET CI2 55 HETNAM CI2 (5BETA)-PREGNANE-3,20-DIONE FORMUL CI2 C21 H32 O2 RESIDUE CI3 53 CONECT CL 1 CZB CONECT CZB 3 CL CEA CEB CONECT CEA 3 CZB CDA HEA CONECT CDA 3 CEA CGA HDA CONECT CEB 3 CZB CDB HEB CONECT CDB 3 CEB CGA HDB CONECT CGA 3 CDA CDB CO CONECT CO 4 CGA CF HO1C HO2C CONECT CF 4 CO CH CB CG CONECT CH 4 CF NJ HH1C HH2C CONECT CB 3 CF O13 CM CONECT O13 1 CB CONECT CM 3 CB CA HM CONECT CA 3 CM O14 CE CONECT O14 2 CA H14 CONECT CE 3 CA OAO OAN CONECT CG 4 CF CK HG1C HG2C CONECT OAO 1 CE CONECT OAN 2 CE HAN CONECT CK 4 CG CI HK1C HK2C CONECT CI 4 CK NJ HI1C HI2C CONECT NJ 3 CH CI CP CONECT CP 4 NJ CGB HP1C HP2C CONECT CGB 3 CP CD1 CD2 CONECT CD1 3 CGB CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CGB CE2 HD2 CONECT HEB 1 CEB CONECT HEA 1 CEA CONECT HDB 1 CDB CONECT HDA 1 CDA CONECT HO1C 1 CO CONECT HO2C 1 CO CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HH1C 1 CH CONECT HH2C 1 CH CONECT HM 1 CM CONECT H14 1 O14 CONECT HAN 1 OAN CONECT HK1C 1 CK CONECT HK2C 1 CK CONECT HI1C 1 CI CONECT HI2C 1 CI CONECT HP1C 1 CP CONECT HP2C 1 CP CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 END HET CI3 53 HETNAM CI3 (2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl] HETNAM 2 CI3 -2-hydroxy-4-oxobut-2-enoic acid FORMUL CI3 C23 H24 Cl1 N1 O4 RESIDUE CI4 32 CONECT CL 1 CAP CONECT CA0 4 CAH NAV HA0 HA0A CONECT OAB 1 CAS CONECT OAC 2 CAM HOAC CONECT OAD 2 CAO HOAD CONECT FAE 1 CAN CONECT CAG 3 CAJ CAM HAG CONECT CAH 3 CA0 CAI CAN CONECT CAI 3 CAH CAQ HAI CONECT CAJ 3 CAG CAT HAJ CONECT CAK 3 CAP CAQ HAK CONECT CAM 3 OAC CAG CAO CONECT CAN 3 FAE CAH CAP CONECT CAO 3 OAD CAM CAU CONECT CAP 3 CL CAK CAN CONECT CAQ 3 CAI CAK HAQ CONECT CAR 4 CAT NAV HAR HARA CONECT CAS 3 OAB CAU NAV CONECT CAT 3 CAJ CAR CAU CONECT CAU 3 CAO CAS CAT CONECT NAV 3 CA0 CAR CAS CONECT HA0 1 CA0 CONECT HA0A 1 CA0 CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR END HET CI4 32 HETSYN CI4 XZ-116 HETNAM CI4 2-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1 HETNAM 2 CI4 H-isoindol-1-one FORMUL CI4 C15 H11 Cl1 F1 N1 O3 RESIDUE CI9 98 CONECT OAA 2 CBN HAA CONECT CBN 3 OAA OAG CAZ CONECT OAG 1 CBN CONECT CAZ 4 CBN CBB HAZ1 HAZ2 CONECT CBB 4 CAZ CBW HBB1 HBB2 CONECT CBW 4 CBB CBP NBI HBW CONECT CBP 3 CBW OAI OAC CONECT OAI 2 CBP HAI CONECT OAC 1 CBP CONECT NBI 3 CBW CBQ HBI CONECT CBQ 3 NBI OAD N CONECT OAD 1 CBQ CONECT N 3 CBQ CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CAP HB1C HB2C CONECT CAP 4 CB CAQ HAP1 HAP2 CONECT CAQ 4 CAP CBC HAQ1 HAQ2 CONECT CBC 4 CAQ NBX HBC1 HBC2 CONECT NBX 3 CBC CAO NBF CONECT CAO 3 NBX CBR HAO CONECT NBF 2 NBX NBE CONECT NBE 2 NBF CBR CONECT CBR 3 CAO NBE CBD CONECT CBD 4 CBR OBM HBD1 HBD2 CONECT OBM 2 CBD CAY CONECT CAY 4 OBM CAX HAY1 HAY2 CONECT CAX 4 CAY OBL HAX1 HAX2 CONECT OBL 2 CAX CAW CONECT CAW 4 OBL CAV HAW1 HAW2 CONECT CAV 4 CAW OBK HAV1 HAV2 CONECT OBK 2 CAV CAU CONECT CAU 4 OBK CAT HAU1 HAU2 CONECT CAT 4 CAU OBJ HAT1 HAT2 CONECT OBJ 2 CAT CAS CONECT CAS 4 OBJ CAR HAS1 HAS2 CONECT CAR 4 CAS NBG HAR1 HAR2 CONECT NBG 3 CAR CBT HBG CONECT CBT 3 NBG CAM CBU CONECT CAM 3 CBT CAL HAM CONECT CAL 3 CAM CBS HAL CONECT CBS 3 CAL NBY CAN CONECT NBY 3 CBS OAJ OAE CONECT OAJ 2 NBY HAJ CONECT OAE 2 NBY HAE CONECT CAN 3 CBS CBU HAN CONECT CBU 3 CBT CAN NBZ CONECT NBZ 3 CBU OAK OAF CONECT OAK 2 NBZ HAK CONECT OAF 2 NBZ HAF CONECT HAA 1 OAA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBW 1 CBW CONECT HBI 1 NBI CONECT HAI 1 OAI CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HAO 1 CAO CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBG 1 NBG CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAE 1 OAE CONECT HAJ 1 OAJ CONECT HAK 1 OAK CONECT HAF 1 OAF END HET CI9 98 HETNAM CI9 N-({(1S)-5-[4-(13-{[2,4-BIS(DIHYDROXYAMINO)PHENYL]AMINO HETNAM 2 CI9 }-2,5,8,11-TETRAOXATRIDEC-1-YL)-1H-1,2,3-TRIAZOL-1-YL]- HETNAM 3 CI9 1-CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID FORMUL CI9 C29 H46 N8 O15 RESIDUE CIA 48 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C7 C5 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 N9 C13 CONECT N9 3 C8 C5 HN9 CONECT C5 3 C6 N9 C4 CONECT C4 3 C3 C5 H4 CONECT C13 4 C8 N12 C22 H13 CONECT N12 3 C13 C17 C11 CONECT C17 3 N12 O20 C16 CONECT O20 1 C17 CONECT C16 4 C17 N15 H161 H162 CONECT N15 3 C16 C31 C18 CONECT C31 3 N15 O32 C11 CONECT O32 1 C31 CONECT C11 4 N12 C31 C10 H11 CONECT C10 4 C7 C11 H101 H102 CONECT C18 4 N15 H181 H182 H183 CONECT C22 3 C13 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 O30 C24 CONECT O30 2 C25 C29 CONECT C29 4 O30 O28 H291 H292 CONECT O28 2 C29 C24 CONECT C24 3 C25 O28 C23 CONECT C23 3 C22 C24 H23 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN9 1 N9 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H23 1 C23 END HET CIA 48 HETSYN CIA TADALAFIL, CIALIS HETNAM CIA 6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYD HETNAM 2 CIA RO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE FORMUL CIA C22 H19 N3 O4 RESIDUE CIB 64 CONECT N1 3 CA1 C10 HN1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 CD2 HG1 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT C10 3 N1 C25 O28 CONECT C25 4 C10 H251 H252 H253 CONECT O28 1 C10 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 CD4 HG2 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CD4 4 CG2 HD41 HD42 HD43 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 3 CA3 O3 H3 CONECT O3 1 C3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 C19 HG31 HG32 CONECT CE3 4 C19 HE31 HE32 HE33 CONECT C19 4 CG3 CE3 H191 H192 CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT H3 1 C3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HE31 1 CE3 CONECT HE32 1 CE3 CONECT HE33 1 CE3 CONECT H191 1 C19 CONECT H192 1 C19 END HET CIB 64 HETSYN CIB CALPAIN IHIBITOR I HETNAM CIB 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENT HETNAM 2 CIB YLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE FORMUL CIB C20 H37 N3 O4 RESIDUE CIC 103 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1P CONECT C1P 4 S1P C1 H11 H12 CONECT C1 4 C1P C2 H111 H123 CONECT C2 4 C1 O2 C3 C4 CONECT O2 2 C2 HO2 CONECT C3 3 C2 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO32 CONECT C4 4 C2 C5 H41 H42 CONECT C5 3 C4 O51 O52 CONECT O51 1 C5 CONECT O52 2 C5 HO52 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1P CONECT H12 1 C1P CONECT H111 1 C1 CONECT H123 1 C1 CONECT HO2 1 O2 CONECT HO32 1 O32 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO52 1 O52 END HET CIC 103 HETNAM CIC CITRYL-THIOETHER-COENZYME *A FORMUL CIC C27 H44 N7 O21 P3 S1 RESIDUE CID 39 CONECT C20 3 C18 C21 C22 CONECT C18 4 C20 O16 H181 H182 CONECT O16 2 C18 N11 CONECT N11 2 O16 C10 CONECT C10 3 N11 C2 H10 CONECT C21 3 C20 C23 H21 CONECT C23 3 C21 CL26 C25 CONECT CL26 1 C23 CONECT C25 3 C23 CL27 C24 CONECT CL27 1 C25 CONECT C24 3 C25 C22 H24 CONECT C22 3 C20 C24 H22 CONECT N5 3 C9 C2 C11 CONECT C9 3 N5 N4 S14 CONECT N4 2 C9 C1 CONECT C1 3 N4 C2 C3 CONECT C2 3 C10 N5 C1 CONECT C3 3 C1 C8 C7 CONECT C8 3 C3 C13 H8 CONECT C13 3 C8 C17 H13 CONECT C17 3 C13 CL19 C12 CONECT CL19 1 C17 CONECT C12 3 C17 C7 H12 CONECT C7 3 C3 C12 H7 CONECT C11 3 N5 C15 H11 CONECT S14 2 C9 C15 CONECT C15 3 C11 S14 H15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H10 1 C10 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H15 1 C15 END HET CID 39 HETNAM CID 6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBALD HETNAM 2 CID EHYDE O-(3,4-DICHLOROBENZYL)OXIME FORMUL CID C19 H12 Cl3 N3 O1 S1 RESIDUE CIE 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 S11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O7 O8 CONECT O7 1 C7 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT S11 4 C2 OBA OBB N12 CONECT OBA 1 S11 CONECT OBB 1 S11 CONECT N12 3 S11 C13 H12 CONECT C13 3 N12 O13 N14 CONECT O13 1 C13 CONECT N14 3 C13 C2' H14 CONECT N1' 2 C2' C6' CONECT C2' 3 N14 N1' N3' CONECT N3' 2 C2' C4' CONECT C4' 3 N3' CL4' C5' CONECT CL4' 1 C4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 N1' C5' O7' CONECT O7' 2 C6' C8' CONECT C8' 4 O7' H8'1 H8'2 H8'3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 N12 CONECT H14 1 N14 CONECT H5' 1 C5' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET CIE 42 HETSYN CIE CHLORIMURON ETHYL HETNAM CIE 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL] HETNAM 2 CIE AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER FORMUL CIE C15 H15 Cl1 N4 O6 S1 RESIDUE CIG 12 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 C03 N08 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 H05 CONECT C06 3 C05 CL1 N08 CONECT CL1 1 C06 CONECT N08 2 C02 C06 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H03 1 C03 CONECT H05 1 C05 END HET CIG 12 HETNAM CIG 2-AMINO-6-CHLOROPYRAZINE FORMUL CIG C4 H4 Cl1 N3 RESIDUE CIH 35 CONECT CLAE 1 CAS CONECT CAS 3 CLAE CAJ CAV CONECT CAJ 3 CAS CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH CAL HAI CONECT CAL 3 CAI CAV HAL CONECT CAV 3 CAS CAL CAW CONECT CAW 3 CAV CAT CAM CONECT CAT 3 CAW CAN CLAF CONECT CAN 3 CAT CAU HAN CONECT CLAF 1 CAT CONECT CAM 3 CAW CAK HAM CONECT CAK 3 CAM CAU HAK CONECT CAU 3 CAN CAK NAO CONECT NAO 3 CAU CAQ HNAO CONECT CAQ 3 NAO OAC CAR CONECT OAC 1 CAQ CONECT CAR 3 CAQ CAG CAP CONECT CAG 2 CAR NAA CONECT NAA 1 CAG CONECT CAP 3 CAR CAB OAD CONECT CAB 4 CAP HAB HABA HABB CONECT OAD 2 CAP HOAD CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HNAO 1 NAO CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAD 1 OAD END HET CIH 35 HETNAM CIH (2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybu HETNAM 2 CIH t-2-enamide FORMUL CIH C17 H12 Cl2 N2 O2 RESIDUE CII 47 CONECT O1 1 C8 CONECT C8 3 O1 C9 N3 CONECT C9 4 C8 C10 C14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT N3 3 C8 C7 H3 CONECT C7 4 N3 C15 C6 H7 CONECT C15 4 C7 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C6 3 C7 O2 N2 CONECT O2 1 C6 CONECT N2 3 C6 C5 HA CONECT C5 3 N2 C1 C4 CONECT C1 3 C5 C2 H1 CONECT C2 3 C1 N1 H2 CONECT N1 2 C2 C3 CONECT C3 3 N1 C4 HB CONECT C4 3 C5 C3 H4 CONECT H9 1 C9 CONECT H3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT HA 1 N2 CONECT HB 1 C3 END HET CII 47 HETNAM CII N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cycloh HETNAM 2 CII exanecarboxamide FORMUL CII C17 H25 N3 O2 RESIDUE CIJ 31 CONECT CL 1 CAP CONECT OAA 1 CAR CONECT OAB 1 CAS CONECT OAC 2 CAM HOAC CONECT OAD 2 CAO HOAD CONECT FAE 1 CAN CONECT CAG 3 CAJ CAM HAG CONECT CAH 3 CAI CAN HAH CONECT CAI 3 CAH CAQ HAI CONECT CAJ 3 CAG CAT HAJ CONECT CAK 3 CAP CAQ HAK CONECT CAL 4 CAQ NAV HAL HALA CONECT CAM 3 OAC CAG CAO CONECT CAN 3 FAE CAH CAP CONECT CAO 3 OAD CAM CAU CONECT CAP 3 CL CAK CAN CONECT CAQ 3 CAI CAK CAL CONECT CAR 3 OAA CAT NAV CONECT CAS 3 OAB CAU NAV CONECT CAT 3 CAJ CAR CAU CONECT CAU 3 CAO CAS CAT CONECT NAV 3 CAL CAR CAS CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET CIJ 31 HETNAM CIJ 2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole- HETNAM 2 CIJ 1,3(2H)-dione FORMUL CIJ C15 H9 Cl1 F1 N1 O4 RESIDUE CIL 50 CONECT C1 4 C2 C3 H11 H12A CONECT C2 4 C1 C3 C6 H2 CONECT C3 4 C1 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT C6 3 C2 N7 O10 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 C14 H9 CONECT O10 1 C6 CONECT C11 3 C8 O12 O13 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT C14 4 C9 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 S H171 H172 CONECT C18 4 C19 S H181 H182 CONECT C19 4 C18 C20 N21 H19 CONECT C20 3 C19 O22 O23 CONECT O22 2 C20 H22 CONECT O23 1 C20 CONECT N21 3 C19 H211 H122 CONECT S 2 C17 C18 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H7 1 N7 CONECT H9 1 C9 CONECT H12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H22 1 O22 CONECT H211 1 N21 CONECT H122 1 N21 END HET CIL 50 HETNAM CIL CILASTATIN FORMUL CIL C16 H26 N2 O5 S1 RESIDUE CIN 22 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C4' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C1 C2' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' O1' O2' CONECT C4' 3 C4 O3' O4' CONECT O1' 1 C3' CONECT O2' 2 C3' HO2 CONECT O3' 1 C4' CONECT O4' 2 C4' HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT HO4 1 O4' END HET CIN 22 HETNAM CIN 4-CARBOXYCINNAMIC ACID FORMUL CIN C10 H8 O4 RESIDUE CIO 50 CONECT O25 2 C23 H25 CONECT C23 3 O25 O24 C4 CONECT O24 1 C23 CONECT C4 4 C23 C5 C3 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C6 C2 C21 C7 CONECT C21 2 C1 N22 CONECT N22 1 C21 CONECT C7 3 C1 C8 C20 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H121 H122 H123 CONECT C13 3 C10 C20 O14 CONECT C20 3 C7 C13 H20 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C19 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C15 C18 H191 H192 CONECT H25 1 O25 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H20 1 C20 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET CIO 50 HETSYN CIO CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]CYCLO HETSYN 2 CIO HEXANECARBOXYLIC ACID HETNAM CIO CILOMILAST FORMUL CIO C20 H25 N1 O4 RESIDUE CIP 28 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 C7 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT C7 4 C2 P H71 H72 CONECT O1 2 C1 P CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT P 4 C7 O1 O1P O2P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HOP2 1 O2P END HET CIP 28 HETNAM CIP INOSITOL-2-METHYLENE-1,2-CYCLIC-MONOPHOSPHATE FORMUL CIP C7 H13 O7 P1 RESIDUE CIQ 84 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CBI CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAD CONECT C5 3 C4 C6 CAE CONECT C6 3 N1 C5 NAX CONECT CAA 4 OAY HAA HAAA HAAB CONECT CAB 4 CBG HAB HABA HABB CONECT CAC 4 CBG HAC HACA HACB CONECT CAD 3 C4 CBB HAD CONECT CAE 3 C5 CBA HAE CONECT CAF 4 CAG CAH HAF HAFA CONECT CAG 4 CAF CAM HAG HAGA CONECT CAH 4 CAF CAN HAH HAHA CONECT CAI 4 CAJ CAQ HAI HAIA CONECT CAJ 4 CAI CAR HAJ HAJA CONECT CAK 4 CAL CAS HAK HAKA CONECT CAL 4 CAK OAZ HAL HALA CONECT CAM 4 CAG CBI HAM HAMA CONECT CAN 4 CAH CBI HAN HANA CONECT CAO 4 CAT CBH HAO HAOA CONECT CAP 4 CAU CBH HAP HAPA CONECT CAQ 4 CAI NBJ HAQ HAQA CONECT CAR 4 CAJ NBJ HAR HARA CONECT CAS 4 CAK NBJ HAS HASA CONECT CAT 4 CAO NBK HAT HATA CONECT CAU 4 CAP NBK HAU HAUA CONECT NAX 3 C6 CBH HNAX CONECT OAY 2 CAA CBA CONECT OAZ 2 CAL CBB CONECT CBA 3 CAE OAY CBB CONECT CBB 3 CAD OAZ CBA CONECT CBG 4 CAB CAC NBK HBG CONECT CBH 4 CAO CAP NAX HBH CONECT CBI 4 C2 CAM CAN HBI CONECT NBJ 3 CAQ CAR CAS CONECT NBK 3 CAT CAU CBG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HNAX 1 NAX CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI END HET CIQ 84 HETNAM CIQ 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4- HETNAM 2 CIQ yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine FORMUL CIQ C30 H47 N5 O2 RESIDUE CIR 25 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 HN81 HN82 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET CIR 25 HETNAM CIR CITRULLINE FORMUL CIR C6 H13 N3 O3 RESIDUE CIS 152 CONECT C17 4 C16 H171 H172 H173 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 4 C3 O1 C1 H2 CONECT O1 2 C2 HO1 CONECT C1 4 C2 C N H1 CONECT C 4 C1 O H1A H2A CONECT O 2 C C43 CONECT C43 4 O C44 O6 H43 CONECT C44 4 C43 O3 C45 H44 CONECT O3 2 C44 HO3 CONECT O6 2 C43 C47 CONECT C47 4 O6 C48 C46 H47 CONECT C48 4 C47 O7 H481 H482 CONECT O7 2 C48 HO7 CONECT C46 4 C47 O5 C45 H46 CONECT O5 2 C46 HO5 CONECT C45 4 C44 C46 O4 H45 CONECT O4 2 C45 S CONECT S 4 O4 O10 O9 O8 CONECT O10 2 S H10 CONECT O9 1 S CONECT O8 1 S CONECT N 3 C1 C18 HN CONECT C18 3 N O2 C19 CONECT O2 1 C18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 H411 H412 H413 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H1A 1 C CONECT H2A 1 C CONECT H43 1 C43 CONECT H44 1 C44 CONECT HO3 1 O3 CONECT H47 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HO7 1 O7 CONECT H46 1 C46 CONECT HO5 1 O5 CONECT H45 1 C45 CONECT H10 1 O10 CONECT HN 1 N CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET CIS 152 HETSYN CIS (2S,3R,4E)-N-NERVONIC-1-[BETA-D-(3-SULFATE)-GALACTOPYRA HETSYN 2 CIS NOSYL]-2-AMINO-OCTADECENE-3-OL; CIS-TETRACOSENOYL SULFA HETSYN 3 CIS TIDE HETNAM CIS (15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GAL HETNAM 2 CIS ACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-EN HETNAM 3 CIS AMIDE FORMUL CIS C48 H91 N1 O11 S1 RESIDUE CIT 21 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O7 C4 C6 CONECT O7 2 C3 HO7 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO7 1 O7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET CIT 21 HETNAM CIT CITRIC ACID FORMUL CIT C6 H8 O7 RESIDUE CIU 34 CONECT C1 4 C2 C6 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 N1 HC31 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C1 C5 HC61 HC62 CONECT N1 3 C3 C7 HN1 CONECT C7 3 N1 O2 N2 CONECT O2 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 C9 C13 CONECT I4 1 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 I4 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 END HET CIU 34 HETNAM CIU N-CYCLOHEXYL-N'-(4-IODOPHENYL)UREA FORMUL CIU C13 H17 I1 N2 O1 RESIDUE CIW 36 CONECT C1 3 C2 C6 CL24 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C4 C8 C11 CONECT C11 4 N10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O23 CONECT C16 3 C15 C17 O21 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 H20 CONECT O21 2 C16 C22 CONECT C22 4 O21 O23 H22 H22A CONECT O23 2 C15 C22 CONECT CL24 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H20 1 O20 END HET CIW 36 HETNAM CIW 5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1, HETNAM 2 CIW 3-benzodioxole-4-carboxylic acid FORMUL CIW C17 H12 Cl1 N1 O5 RESIDUE CIX 77 CONECT C1 3 C2 C6 H38 CONECT C2 3 C1 C3 H39 CONECT C3 3 C2 C4 H40 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H42 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 O8 H36 H37 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H35 CONECT C12 4 N11 C17 C13 H25 CONECT C17 3 C12 O18 N19 CONECT O18 1 C17 CONECT C13 4 C12 C14 H26 H27 CONECT C14 4 C13 C15 C16 H28 CONECT C15 4 C14 H32 H33 H34 CONECT C16 4 C14 H29 H30 H31 CONECT N19 3 C17 C20 H24 CONECT C20 4 N19 C25 C21 H14 CONECT C25 3 C20 O26 N27 CONECT O26 1 C25 CONECT C21 4 C20 C22 H15 H16 CONECT C22 4 C21 C23 C24 H17 CONECT C23 4 C22 H21 H22 H23 CONECT C24 4 C22 H18 H19 H20 CONECT C28 4 C29 N27 B33 H10 CONECT C29 4 C28 C30 H8 H9 CONECT C30 4 C29 C31 C32 H4 CONECT C31 4 C30 H1 H2 H3 CONECT C32 4 C30 H5 H6 H7 CONECT N27 3 C25 C28 H13 CONECT B33 3 C28 O34 O35 CONECT O34 2 B33 H12 CONECT O35 2 B33 H11 CONECT H38 1 C1 CONECT H39 1 C2 CONECT H40 1 C3 CONECT H41 1 C4 CONECT H42 1 C5 CONECT H36 1 C7 CONECT H37 1 C7 CONECT H35 1 N11 CONECT H25 1 C12 CONECT H26 1 C13 CONECT H27 1 C13 CONECT H28 1 C14 CONECT H32 1 C15 CONECT H33 1 C15 CONECT H34 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C16 CONECT H24 1 N19 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H10 1 C28 CONECT H8 1 C29 CONECT H9 1 C29 CONECT H4 1 C30 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C31 CONECT H5 1 C32 CONECT H6 1 C32 CONECT H7 1 C32 CONECT H13 1 N27 CONECT H12 1 O34 CONECT H11 1 O35 END HET CIX 77 HETSYN CIX MG262 HETNAM CIX N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxybo HETNAM 2 CIX ranyl)-3-methylbutyl]-L-leucinamide FORMUL CIX C25 H42 B1 N3 O6 RESIDUE CIY 23 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C3M CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O9 H9 CONECT O9 1 C9 CONECT C3M 4 O3 H3M H3MA H3MB CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M END HET CIY 23 HETSYN CIY Coniferaldehyde HETNAM CIY (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal FORMUL CIY C10 H10 O3 RESIDUE CJ5 63 CONECT O01 1 C02 CONECT C02 3 O01 N03 N14 CONECT N03 3 C02 C04 H031 CONECT C04 3 N03 C05 C13 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 H061 CONECT C07 3 C06 C08 H071 CONECT C08 3 C07 C09 C13 CONECT C09 4 C08 F10 F11 F12 CONECT F10 1 C09 CONECT F11 1 C09 CONECT F12 1 C09 CONECT C13 3 C04 C08 H131 CONECT N14 3 C02 C15 H141 CONECT C15 3 N14 C16 C18 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C20 H171 CONECT C18 3 C15 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C17 C19 N21 CONECT N21 3 C20 C22 H211 CONECT C22 3 N21 N23 N38 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 N27 N38 CONECT N27 3 C26 C28 H271 CONECT C28 3 N27 N29 C37 CONECT N29 2 C28 N30 CONECT N30 3 N29 C31 H301 CONECT C31 3 N30 C32 C37 CONECT C32 4 C31 C33 C36 H321 CONECT C33 4 C32 C34 H332 H331 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C32 C35 H362 H361 CONECT C37 3 C28 C31 H371 CONECT N38 2 C22 C26 CONECT H031 1 N03 CONECT H051 1 C05 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H131 1 C13 CONECT H141 1 N14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H211 1 N21 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H271 1 N27 CONECT H301 1 N30 CONECT H321 1 C32 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H371 1 C37 END HET CJ5 63 HETNAM CJ5 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidi HETNAM 2 CJ5 n-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea FORMUL CJ5 C26 H25 F3 N8 O1 RESIDUE CJB 33 CONECT N1 3 C2 C6 C1' CONECT O2 1 C2 CONECT C2 3 N1 O2 N3 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 O5' C2' H1' CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HO4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET CJB 33 HETSYN CJB 1-D-glucopyranosyl-uracil HETNAM CJB 1-beta-D-glucopyranosylpyrimidine-2,4(1H,3H)-dione FORMUL CJB C10 H14 N2 O7 RESIDUE CJC 49 CONECT O47 1 C28 CONECT C28 3 O47 C27 N29 CONECT C27 3 C28 N26 H1 CONECT N29 3 C28 C22 H2 CONECT C22 3 N29 C23 C21 CONECT C23 3 C22 N26 N24 CONECT N26 2 C27 C23 CONECT N24 2 C23 C25 CONECT C25 3 N24 C20 H3 CONECT C20 3 C25 C21 S19 CONECT C21 3 C22 C20 H4 CONECT S19 2 C20 C10 CONECT C10 3 S19 N9 N11 CONECT N9 2 C10 C8 CONECT C8 3 N9 N13 C3 CONECT N13 3 C8 C14 C17 CONECT C14 4 N13 C15 H5 H6 CONECT C15 4 C14 C16 H7 H8 CONECT C16 4 C15 N18 C17 H9 CONECT N18 3 C16 H10 H11 CONECT C17 4 N13 C16 H13 H14 CONECT C3 3 C8 C2 C4 CONECT C2 3 C3 N11 N1 CONECT N11 2 C10 C2 CONECT N1 3 C2 C5 H15 CONECT C5 3 N1 C4 C6 CONECT C4 3 C3 C5 CL1 CONECT CL1 1 C4 CONECT C6 4 C5 C7 H16 H17 CONECT C7 4 C6 H18 H19 H20 CONECT H1 1 C27 CONECT H2 1 N29 CONECT H3 1 C25 CONECT H4 1 C21 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 N18 CONECT H11 1 N18 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 N1 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C7 END HET CJC 49 HETNAM CJC 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H HETNAM 2 CJC -pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyr HETNAM 3 CJC azin-2(1H)-one FORMUL CJC C19 H19 Cl1 N8 O1 S1 RESIDUE CJH 42 CONECT CAA 4 CAO HAA HAAA HAAB CONECT CAO 4 CAA OAQ HAO HAOA CONECT OAQ 2 CAO CAV CONECT CAV 3 OAQ CAN CAH CONECT CAN 3 CAV CAX HAN CONECT CAH 3 CAV CAG HAH CONECT CAG 3 CAH CAK HAG CONECT CAK 3 CAG CAX HAK CONECT CAX 3 CAN CAK CAW CONECT CAW 3 CAX CAM CAL CONECT CAM 3 CAW CAJ HAM CONECT CAJ 3 CAM CAU HAJ CONECT CAL 3 CAW CAI HAL CONECT CAI 3 CAL CAU HAI CONECT CAU 3 CAJ CAI NAP CONECT NAP 3 CAU CAS HNAP CONECT CAS 3 NAP OAD CAT CONECT OAD 1 CAS CONECT CAT 3 CAS CAF CAR CONECT CAF 2 CAT NAC CONECT NAC 1 CAF CONECT CAR 3 CAT CAB OAE CONECT CAB 4 CAR HAB HABA HABB CONECT OAE 2 CAR HOAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAN 1 CAN CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HNAP 1 NAP CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAE 1 OAE END HET CJH 42 HETNAM CJH (2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2- HETNAM 2 CJH enamide FORMUL CJH C19 H18 N2 O3 RESIDUE CJO 44 CONECT N1 3 CA1 HN1 HN1A CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG1 HG1A HG1B CONECT OG1 2 CB1 HOG1 CONECT C1 4 CA1 N2 N3 HC1 CONECT N2 3 C1 CA2 HN2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT CA3 4 N3 C3 HA3 HA3A CONECT C3 3 CA3 OXT O3 CONECT OXT 2 C3 HOXT CONECT CB2 4 CA2 CG2 HB2 HB2A CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT O3 1 C3 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HOG1 1 OG1 CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HOXT 1 OXT CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HC1 1 C1 CONECT HN2 1 N2 END HET CJO 44 HETNAM CJO [(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydro HETNAM 2 CJO xybenzyl)-5-oxoimidazolidin-1-yl]acetic acid FORMUL CJO C15 H21 N3 O5 RESIDUE CJP 37 CONECT O23 1 S20 CONECT S20 4 O23 O22 C21 N9 CONECT O22 1 S20 CONECT C21 4 S20 H1 H2 H3 CONECT N9 3 S20 C4 C8 CONECT C4 3 N9 C5 C3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C1 H5 CONECT C1 3 C6 C2 H6 CONECT C8 3 N9 C7 C10 CONECT C7 3 C8 C16 C3 CONECT C16 4 C7 N17 H7 H8 CONECT N17 3 C16 H9 H10 CONECT C3 3 C4 C7 C2 CONECT C2 3 C1 C3 H12 CONECT C10 3 C8 C15 C11 CONECT C15 3 C10 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 CL1 C12 CONECT CL1 1 C13 CONECT C12 3 C13 C11 H15 CONECT C11 3 C10 C12 CL2 CONECT CL2 1 C11 CONECT H1 1 C21 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C1 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 N17 CONECT H10 1 N17 CONECT H12 1 C2 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C12 END HET CJP 37 HETNAM CJP 1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1H-indol-3 HETNAM 2 CJP -yl]methanamine FORMUL CJP C16 H14 Cl2 N2 O2 S1 RESIDUE CJZ 28 CONECT OAA 2 CAM HOAA CONECT OAB 1 CAM CONECT OAC 2 CAQ HOAC CONECT CLAD 1 CAO CONECT CLAE 1 CAP CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAR HAH CONECT CAI 3 CAG CAS HAI CONECT CAJ 3 CAN CAO HAJ CONECT CAK 3 CAN CAP HAK CONECT NAL 3 CAN CAR HNAL CONECT CAM 3 OAA OAB CAS CONECT CAN 3 CAJ CAK NAL CONECT CAO 3 CLAD CAJ CAQ CONECT CAP 3 CLAE CAK CAQ CONECT CAQ 3 OAC CAO CAP CONECT CAR 3 CAH NAL CAS CONECT CAS 3 CAI CAM CAR CONECT HOAA 1 OAA CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HNAL 1 NAL END HET CJZ 28 HETNAM CJZ 2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid FORMUL CJZ C13 H9 Cl2 N1 O3 RESIDUE CK1 19 CONECT CL7A 1 C3A CONECT C3A 3 CL7A C4A S2A CONECT C4A 3 C3A C5A H4A CONECT S2A 2 C3A C1A CONECT C1A 3 S2A CL6A C5A CONECT CL6A 1 C1A CONECT C5A 3 C4A C1A C4 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 HN71 HN72 CONECT H4A 1 C4A CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET CK1 19 HETSYN CK1 4-(2,5-DICHLORO-THIOPHEN-3-YL)-PYRIMIDIN-2-YLAMINE HETNAM CK1 4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE FORMUL CK1 C8 H5 Cl2 N3 S1 RESIDUE CK2 24 CONECT C7A 4 C3A H7A1 H7A2 H7A3 CONECT C3A 3 C7A S4A N2A CONECT S4A 2 C3A C5A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C6A C5A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT C5A 3 S4A C1A C4 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 HN71 HN72 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET CK2 24 HETSYN CK2 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINE HETNAM CK2 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE FORMUL CK2 C9 H10 N4 S1 RESIDUE CK3 28 CONECT C7A 4 C3A H7A1 H7A2 H7A3 CONECT C3A 3 C7A S4A N2A CONECT S4A 2 C3A C5A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C6A C5A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT C5A 3 S4A C1A C4 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 O10 CONECT O10 2 N9 H10 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H10 1 O10 END HET CK3 28 HETNAM CK3 N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'- HETNAM 2 CK3 HYDROXYIMIDOFORMAMIDE FORMUL CK3 C10 H11 N5 O1 S1 RESIDUE CK4 37 CONECT F8B 1 C7B CONECT C7B 4 F8B F1B F9B C4B CONECT F1B 1 C7B CONECT F9B 1 C7B CONECT C4B 3 C7B C5B C3B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C5B C1B H6B CONECT C3B 3 C4B C2B H3B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 C6B C2B N7 CONECT N7 3 C1B C2 HN7 CONECT C2 3 N7 N1 N3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 C5A CONECT C5A 3 C4 S4A C1A CONECT S4A 2 C5A C3A CONECT C1A 3 C5A C6A N2A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT N2A 2 C1A C3A CONECT C3A 3 S4A N2A C7A CONECT C7A 4 C3A H7A1 H7A2 H7A3 CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A END HET CK4 37 HETSYN CK4 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLU HETSYN 2 CK4 OROMETHYL-PHENYL)-AMINE HETNAM CK4 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL HETNAM 2 CK4 )PHENYL]PYRIMIDIN-2-AMINE FORMUL CK4 C16 H13 F3 N4 S1 RESIDUE CK5 35 CONECT O7B 2 C3B H7B CONECT C3B 3 O7B C2B C4B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 C2B C6B N7 CONECT C6B 3 C1B C5B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C3B C5B H4B CONECT N7 3 C1B C2 HN7 CONECT C2 3 N7 N1 N3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C5A CONECT C5 3 C6 C4 H5 CONECT C5A 3 C4 C1A S4A CONECT C1A 3 C5A C6A N2A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT S4A 2 C5A C3A CONECT C3A 3 S4A N2A C7A CONECT N2A 2 C1A C3A CONECT C7A 4 C3A H7A1 H7A2 H7A3 CONECT H7B 1 O7B CONECT H2B 1 C2B CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A END HET CK5 35 HETNAM CK5 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-P HETNAM 2 CK5 HENOL FORMUL CK5 C15 H14 N4 O1 S1 RESIDUE CK6 37 CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT C1A 3 C6A N2A C5A CONECT N2A 2 C1A C3A CONECT C3A 3 N2A N7A S4A CONECT N7A 3 C3A C8A H7A CONECT C8A 4 N7A H8A1 H8A2 H8A3 CONECT C5A 3 C1A S4A C4 CONECT S4A 2 C3A C5A CONECT C4 3 C5A C5 N3 CONECT C5 3 C4 C6 H5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N7 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 H6 CONECT N7 3 C2 C1B HN7 CONECT C1B 3 N7 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C6B 3 C1B C5B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C3B C5B O7B CONECT O7B 2 C4B H7B CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A 1 N7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H7B 1 O7B END HET CK6 37 HETNAM CK6 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2- HETNAM 2 CK6 YLAMINO]-PHENOL FORMUL CK6 C15 H15 N5 O1 S1 RESIDUE CK7 35 CONECT N7A 3 C3A H7A1 H7A2 CONECT C3A 3 N7A N2A S4A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C6A C5A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT S4A 2 C3A C5A CONECT C5A 3 C1A S4A C4 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 C1B HN7 CONECT C1B 3 N7 C6B C2B CONECT C6B 3 C1B C5B H6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B N7B C4B CONECT N7B 3 C3B O8B O9B CONECT O8B 1 N7B CONECT O9B 1 N7B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C6B C4B H5B CONECT H7A1 1 N7A CONECT H7A2 1 N7A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H6B 1 C6B CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H5B 1 C5B END HET CK7 35 HETNAM CK7 [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-N HETNAM 2 CK7 ITRO-PHENYL)-AMINE FORMUL CK7 C14 H12 N6 O2 S1 RESIDUE CK8 42 CONECT C6 3 N1 C5 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C5A CONECT C5 3 C6 C4 H5 CONECT C5A 3 C4 C1A S4A CONECT C1A 3 C5A N2A C6A CONECT N2A 2 C1A C3A CONECT C3A 3 N2A S4A C7A CONECT S4A 2 C5A C3A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT C7A 4 C3A H7A1 H7A2 H7A3 CONECT N7 3 C2 C1B HN7 CONECT C1B 3 N7 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B N7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT N7B 3 C4B C8B C9B CONECT C8B 4 N7B H8B1 H8B2 H8B3 CONECT C9B 4 N7B H9B1 H9B2 H9B3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT HN7 1 N7 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8B3 1 C8B CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H9B3 1 C9B END HET CK8 42 HETNAM CK8 N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'- HETNAM 2 CK8 DIMETHYL-BENZENE-1,4-DIAMINE FORMUL CK8 C17 H19 N5 S1 RESIDUE CK9 53 CONECT O27 2 C24 H27 CONECT C24 3 O27 C23 C19 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C24 C20 C18 CONECT C18 4 C19 N17 H181 H182 CONECT N17 3 C18 C4 H17 CONECT C4 3 N17 C5 N1 CONECT C5 3 C4 N9 C6 CONECT N9 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C6 3 C5 N7 N3 CONECT N7 3 C8 C6 C10 CONECT C10 4 N7 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT N3 2 C6 C2 CONECT C2 3 N3 N1 N13 CONECT N1 2 C4 C2 CONECT N13 3 C2 C14 H13 CONECT C14 4 N13 C25 C15 H14 CONECT C25 4 C14 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 H16 CONECT H27 1 O27 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H17 1 N17 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 O16 END HET CK9 53 HETSYN CK9 OLOMOUCINE II HETNAM CK9 2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-ISOPROPY HETNAM 2 CK9 L-9H-PURIN-6-YL)AMINO]METHYL}PHENOL FORMUL CK9 C19 H26 N6 O2 RESIDUE CKB 36 CONECT C2 3 N1 N3 O2 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 N1 H6 CONECT C7 4 C5 H7 H7A H7B CONECT N1 3 C2 C6 C1' CONECT N3 3 C2 C4 HN3 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O2 1 C2 CONECT O4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' END HET CKB 36 HETSYN CKB 1-D-glucopyranosyl-thymine HETNAM CKB 1-beta-D-glucopyranosyl-5-methylpyrimidine-2,4(1H,3H)-d HETNAM 2 CKB ione FORMUL CKB C11 H16 N2 O7 RESIDUE CKC 26 CONECT CAK 4 CAO H1 H2 H18 CONECT CAO 3 CAK OAF CAR CONECT OAF 1 CAO CONECT CAR 4 CAO NAC CAL H3 CONECT NAC 3 CAR H4 H5 CONECT CAL 4 CAR CAH H7 H8 CONECT CAH 4 CAL CAG H9 H10 CONECT CAG 4 CAH CAI H11 H12 CONECT CAI 4 CAG NAM H13 H14 CONECT NAM 3 CAI H15 H16 CONECT H1 1 CAK CONECT H2 1 CAK CONECT H3 1 CAR CONECT H4 1 NAC CONECT H5 1 NAC CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAH CONECT H10 1 CAH CONECT H11 1 CAG CONECT H12 1 CAG CONECT H13 1 CAI CONECT H14 1 CAI CONECT H15 1 NAM CONECT H16 1 NAM CONECT H18 1 CAK END HET CKC 26 HETNAM CKC (3S)-3,7-diaminoheptan-2-one FORMUL CKC C7 H16 N2 O1 RESIDUE CKE 65 CONECT C11 3 C12 C07 N08 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N19 CONECT C20 4 C21 N19 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT C24 4 N19 C23 H241 H242 CONECT C27 4 C25 C29 H271 H272 CONECT C30 4 C28 C29 H301 H302 CONECT C31 4 N22 H311 H312 H313 CONECT N01 2 C02 C06 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 N05 N08 CONECT N05 2 C04 C06 CONECT C06 3 N01 N05 C09 CONECT C07 3 C11 C03 H07 CONECT N08 3 C11 C04 C25 CONECT N10 3 C09 H101 H102 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N19 3 C16 C20 C24 CONECT N22 3 C21 C31 C23 CONECT C23 4 C24 N22 H231 H232 CONECT C25 4 C27 N08 C26 H25 CONECT C26 4 C25 C28 H261 H262 CONECT C28 4 C30 C26 H281 H282 CONECT C29 4 C27 C30 H291 H292 CONECT C09 4 C06 N10 H091 H092 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H02 1 C02 CONECT H07 1 C07 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H091 1 C09 CONECT H092 1 C09 END HET CKE 65 HETNAM CKE 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H HETNAM 2 CKE -pyrrolo[2,3-d]pyrimidin-2-yl}methanamine FORMUL CKE C25 H34 N6 RESIDUE CKG 55 CONECT O9 1 C8 CONECT C8 3 O9 N24 C5 CONECT N24 3 C8 H241 H242 CONECT C5 3 C8 C4 N6 CONECT C4 3 C5 C2 C3 CONECT C2 4 C4 C1 H21C H22C CONECT N6 2 C5 N7 CONECT N7 3 N6 C17 C3 CONECT C17 4 N7 C25 H171 H172 CONECT C25 4 C17 C30 C26 H25 CONECT C30 4 C25 C29 H301 H302 CONECT C29 4 C30 N28 H291 H292 CONECT N28 3 C29 C27 H28 CONECT C27 4 N28 C26 H271 H272 CONECT C26 4 C25 C27 H261 H262 CONECT C3 3 C4 N7 C11 CONECT C11 3 C3 N18 C10 CONECT N18 2 C11 C12 CONECT C12 3 N18 N13 N15 CONECT N13 2 C12 C14 CONECT C14 3 N13 C10 H14 CONECT C10 3 C11 C14 C1 CONECT C1 4 C2 C10 H11C H12C CONECT N15 2 C12 C16 CONECT C16 3 N15 C23 C19 CONECT C23 3 C16 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 4 C22 C20 H211 H212 CONECT C20 3 C21 C19 H20 CONECT C19 3 C16 C20 H19 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H25 1 C25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H28 1 N28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 C20 END HET CKG 55 HETNAM CKG 8-(CYCLOHEXA-2,5-DIEN-1-YLIDENEAMINO)-1-(PIPERIDIN-4-YL HETNAM 2 CKG METHYL)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CAR HETNAM 3 CKG BOXAMIDE FORMUL CKG C22 H25 N7 O1 RESIDUE CKH 39 CONECT CAQ 4 CAP H1 H2 H3 CONECT CAP 3 CAQ NAO CAD CONECT NAO 3 CAP CAN H4 CONECT CAN 3 NAO CAM CAC CONECT CAM 3 CAN CAL H5 CONECT CAL 3 CAM CAA H6 CONECT CAA 3 CAL CAB H7 CONECT CAB 3 CAA CAC H8 CONECT CAC 3 CAN CAB CAD CONECT CAD 3 CAP CAC CAE CONECT CAE 4 CAD CAF H9 H10 CONECT CAF 4 CAE NAG H11 H12 CONECT NAG 3 CAF CAH H13 CONECT CAH 3 NAG OAR CAI CONECT OAR 1 CAH CONECT CAI 3 CAH CAJ CAS CONECT CAJ 3 CAI CAK H14 CONECT CAK 3 CAJ CAU H15 CONECT CAU 3 CAK CAT H16 CONECT CAT 3 CAU CAS H17 CONECT CAS 3 CAI CAT FAV CONECT FAV 1 CAS CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAQ CONECT H4 1 NAO CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAA CONECT H8 1 CAB CONECT H9 1 CAE CONECT H10 1 CAE CONECT H11 1 CAF CONECT H12 1 CAF CONECT H13 1 NAG CONECT H14 1 CAJ CONECT H15 1 CAK CONECT H16 1 CAU CONECT H17 1 CAT END HET CKH 39 HETNAM CKH 2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide FORMUL CKH C18 H17 F1 N2 O1 RESIDUE CKI 30 CONECT C1 3 N2 C9 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 CL5 C6 C10 CONECT CL5 1 C5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 S CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT S 4 C8 O1S O2S N1' CONECT O1S 1 S CONECT O2S 1 S CONECT N1' 3 S C1' HN1 CONECT C1' 4 N1' C2' H1'1 H1'2 CONECT C2' 4 C1' N2' H2'1 H2'2 CONECT N2' 3 C2' HN21 HN22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN21 1 N2' CONECT HN22 1 N2' END HET CKI 30 HETNAM CKI N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE FORMUL CKI C11 H12 Cl1 N3 O2 S1 RESIDUE CKJ 58 CONECT C 3 C06 C10 H CONECT F 1 C09 CONECT N 2 N02 C31 CONECT C01 4 C32 C33 C35 H01 CONECT N01 3 C02 C25 HN01 CONECT C02 4 N01 C03 H02 H02A CONECT N02 3 N C28 C32 CONECT C03 4 C02 C04 H03 H03A CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 H05 H05A H05B CONECT C06 3 C C07 C31 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 F C08 C10 CONECT C10 3 C C09 H10 CONECT C23 3 N24 C27 H23 CONECT N24 2 C23 C25 CONECT C25 3 N01 N24 N26 CONECT N26 2 C25 C28 CONECT C27 3 C23 C28 C31 CONECT C28 3 N02 N26 C27 CONECT C31 3 N C06 C27 CONECT C32 4 C01 N02 H32 H32A CONECT C33 4 C01 C38 H33 H33A CONECT C35 4 C01 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 N39 H37 CONECT C38 4 C33 C37 H38 H38A CONECT N39 3 C37 HN39 HN3A CONECT H 1 C CONECT H01 1 C01 CONECT HN01 1 N01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H05B 1 C05 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H10 1 C10 CONECT H23 1 C23 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN39 1 N39 CONECT HN3A 1 N39 END HET CKJ 58 HETNAM CKJ 1-[(trans-4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluoro HETNAM 2 CKJ phenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine FORMUL CKJ C22 H29 F1 N6 RESIDUE CKK 66 CONECT N14 3 C15 C12 HN14 CONECT C17 3 C16 C21 F18 CONECT C16 3 C17 C15 H16 CONECT C15 3 N14 C16 C19 CONECT C19 3 C15 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C17 C20 O22 CONECT C23 3 C27 O22 N24 CONECT C12 3 N14 N11 O13 CONECT C27 3 C23 N28 C31 CONECT C33 4 N34 C38 H33 H33A CONECT F1 1 C2 CONECT C2 3 F1 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C4 C6 C8 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C12 C9 HN11 CONECT O13 1 C12 CONECT F18 1 C17 CONECT O22 2 C21 C23 CONECT N24 2 C23 C25 CONECT C25 3 N24 N26 H25 CONECT N26 2 C25 N28 CONECT N28 3 C27 N26 C29 CONECT C29 3 N28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C27 C30 C32 CONECT C32 4 C31 N34 H32 H32A CONECT N34 3 C33 C32 C35 CONECT C35 4 N34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 N39 H37 CONECT C38 4 C33 C37 H38 H38A CONECT N39 3 C37 HN39 HN3A CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN11 1 N11 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN39 1 N39 CONECT HN3A 1 N39 END HET CKK 66 HETNAM CKK N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f] HETNAM 2 CKK [1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4 HETNAM 3 CKK -fluorophenyl)acetamide FORMUL CKK C27 H27 F2 N7 O3 RESIDUE CKP 28 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O1 CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O1 2 P C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 O5 H2 CONECT O2 2 C5 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O2 C4 O5 C6 CONECT O5 2 C2 C5 CONECT C6 3 C5 O6B O6A CONECT O6B 2 C6 H6B CONECT O6A 1 C6 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6B 1 O6B END HET CKP 28 HETSYN CKP 2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM HETNAM CKP (2R,3R,4S,5R)-2,3,4-TRIHYDROXY-5-[(PHOSPHONATOOXY)METHY HETNAM 2 CKP L]TETRAHYDROFURAN-2-CARBOXYLIC ACID FORMUL CKP C6 H11 O10 P1 RESIDUE CKR 43 CONECT N2 2 C3 C1 CONECT C3 3 N2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 O1 N7 CONECT O1 1 C6 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 N22 N9 CONECT N22 3 C8 HN22 HN2A CONECT N9 2 C8 C10 CONECT C10 3 C5 N9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C3 C11 N13 CONECT N13 3 C12 C1 HN13 CONECT C1 3 N2 N13 N14 CONECT N14 3 C1 C2 HN14 CONECT C2 4 N14 C7 H2 H2A CONECT C7 4 C2 H7 H7A N71 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT HN14 1 N14 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT N71 3 C7 C121 C15 CONECT C121 4 N71 C13 H13 H14 CONECT C13 4 C121 O2 H15 H16 CONECT O2 2 C13 C14 CONECT C14 4 O2 C15 H17 H18 CONECT C15 4 N71 C14 H19 H20 CONECT H13 1 C121 CONECT H14 1 C121 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 END HET CKR 43 HETSYN CKR 6-Amino-2-[(2-morpholin-4-ylethyl)amino]-8-oxo-7,8-dihy HETSYN 2 CKR dro-1H-imidazo[4,5-G]quinazolin HETNAM CKR 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H HETNAM 2 CKR -imidazo[4,5-g]quinazolin-8-one FORMUL CKR C15 H19 N7 O2 RESIDUE CL 1 END HET CL 1 HETNAM CL CHLORIDE ION FORMUL CL Cl1 1- RESIDUE CL0 137 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B H1 CONECT CHC 3 C4B C1C H2 CONECT CHD 3 C4C C1D H3 CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H71 CONECT C3A 4 C2A C4A CMA H72 CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A H4 H5 H6 CONECT CAA 4 C2A CBA H7 H8 CONECT CBA 4 CAA CGA H9 H10 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B H11 H12 H13 CONECT CAB 3 C3B CBB H14 CONECT CBB 3 CAB H15 H16 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C H17 H18 H19 CONECT CAC 4 C3C CBC H20 H21 CONECT CBC 4 CAC H22 H23 H24 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D H25 H26 H27 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD H28 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D H29 H30 H31 CONECT C1 4 O2A C2 H32 H33 CONECT C2 3 C1 C3 H34 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H35 H36 H37 CONECT C5 4 C3 C6 H38 H39 CONECT C6 4 C5 C7 H40 H41 CONECT C7 4 C6 C8 H42 H43 CONECT C8 4 C7 C9 C10 H44 CONECT C9 4 C8 H45 H46 H47 CONECT C10 4 C8 C11 H48 H49 CONECT C11 4 C10 C12 H50 H51 CONECT C12 4 C11 C13 H52 H53 CONECT C13 4 C12 C14 C15 H54 CONECT C14 4 C13 H55 H56 H57 CONECT C15 4 C13 C16 H58 H59 CONECT C16 4 C15 C17 H60 H61 CONECT C17 4 C16 C18 H62 H63 CONECT C18 4 C17 C19 C20 H64 CONECT C19 4 C18 H65 H66 H67 CONECT C20 4 C18 H68 H69 H70 CONECT H1 1 CHB CONECT H2 1 CHC CONECT H3 1 CHD CONECT H4 1 CMA CONECT H5 1 CMA CONECT H6 1 CMA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CBA CONECT H10 1 CBA CONECT H11 1 CMB CONECT H12 1 CMB CONECT H13 1 CMB CONECT H14 1 CAB CONECT H15 1 CBB CONECT H16 1 CBB CONECT H17 1 CMC CONECT H18 1 CMC CONECT H19 1 CMC CONECT H20 1 CAC CONECT H21 1 CAC CONECT H22 1 CBC CONECT H23 1 CBC CONECT H24 1 CBC CONECT H25 1 CMD CONECT H26 1 CMD CONECT H27 1 CMD CONECT H28 1 CBD CONECT H29 1 CED CONECT H30 1 CED CONECT H31 1 CED CONECT H32 1 C1 CONECT H33 1 C1 CONECT H34 1 C2 CONECT H35 1 C4 CONECT H36 1 C4 CONECT H37 1 C4 CONECT H38 1 C5 CONECT H39 1 C5 CONECT H40 1 C6 CONECT H41 1 C6 CONECT H42 1 C7 CONECT H43 1 C7 CONECT H44 1 C8 CONECT H45 1 C9 CONECT H46 1 C9 CONECT H47 1 C9 CONECT H48 1 C10 CONECT H49 1 C10 CONECT H50 1 C11 CONECT H51 1 C11 CONECT H52 1 C12 CONECT H53 1 C12 CONECT H54 1 C13 CONECT H55 1 C14 CONECT H56 1 C14 CONECT H57 1 C14 CONECT H58 1 C15 CONECT H59 1 C15 CONECT H60 1 C16 CONECT H61 1 C16 CONECT H62 1 C17 CONECT H63 1 C17 CONECT H64 1 C18 CONECT H65 1 C19 CONECT H66 1 C19 CONECT H67 1 C19 CONECT H68 1 C20 CONECT H69 1 C20 CONECT H70 1 C20 CONECT H71 1 C2A CONECT H72 1 C3A END HET CL0 137 HETNAM CL0 CHLOROPHYLL A ISOMER FORMUL CL0 C55 H72 Mg1 N4 O5 2+ RESIDUE CL1 137 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CL1 137 HETNAM CL1 ALPHA CHLOROPHYLL A FORMUL CL1 C55 H72 Mg1 N4 O5 2+ RESIDUE CL2 137 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CL2 137 HETNAM CL2 BETA CHLOROPHYLL A FORMUL CL2 C55 H72 Mg1 N4 O5 2+ RESIDUE CL3 43 CONECT O32 1 C27 CONECT N1 2 N2 C6 CONECT N2 3 N1 C3 C7 CONECT C3 3 N2 C4 N9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C10 CONECT C7 3 N2 N8 C11 CONECT N8 2 C7 N9 CONECT N9 2 C3 N8 CONECT C10 3 C6 C17 C21 CONECT C11 3 C7 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N22 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C10 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C10 C20 H21 CONECT N22 3 C13 C23 C27 CONECT C23 4 N22 H231 H232 H233 CONECT C27 3 O32 N22 C28 CONECT C28 4 C27 H281 H282 H283 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET CL3 43 HETNAM CL3 N-METHYL-N-[3-(6-PHENYL[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN- HETNAM 2 CL3 3-YL)PHENYL]ACETAMIDE FORMUL CL3 C20 H17 N5 O1 RESIDUE CL4 53 CONECT C1 3 C2 C4 HC1 CONECT C2 4 C1 N3 HC21 HC22 CONECT N3 3 C2 C30 HN3 CONECT C4 3 C1 C5 HC4 CONECT C5 4 C4 O6 C7 HC5 CONECT O6 2 C5 C11 CONECT C7 4 C5 O8 C9 HC7 CONECT O8 2 C7 HO8 CONECT C9 4 C7 O10 C11 HC9 CONECT O10 2 C9 H10 CONECT C11 4 O6 C9 N12 H11 CONECT N12 3 C11 C13 C21 CONECT C13 3 N12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C21 CONECT C16 3 C15 N17 N18 CONECT N17 3 C16 H171 H172 CONECT N18 2 C16 C19 CONECT C19 3 N18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N12 C15 N20 CONECT C22 3 C23 C27 O29 CONECT C23 3 C22 C24 O28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N32 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 C30 CONECT O28 2 C23 H28 CONECT O29 2 C22 H29 CONECT C30 3 N3 C27 O31 CONECT O31 1 C30 CONECT N32 3 C25 O33 O34 CONECT O33 1 N32 CONECT O34 1 N32 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HN3 1 N3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT HO8 1 O8 CONECT HC9 1 C9 CONECT H10 1 O10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 O28 CONECT H29 1 O29 END HET CL4 53 HETNAM CL4 N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-F HETNAM 2 CL4 URAN-2-YL]-ALLYL}-2,3-DIHYDROXY-5-NITRO-BENZAMIDE FORMUL CL4 C19 H19 N7 O8 RESIDUE CL5 18 CONECT C7 3 C6 O8 H7 CONECT C6 4 C7 C5 H61 H62 CONECT O8 1 C7 CONECT C5 4 C6 N4 H51 H52 CONECT N4 3 C5 C3 HN4 CONECT C3 4 N4 C12 H31 H32 CONECT C12 3 C3 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HO14 CONECT H7 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN4 1 N4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO14 1 O14 END HET CL5 18 HETSYN CL5 FRAGMENT OF CLAVULANIC ACID HETNAM CL5 N-(3-OXOPROPYL)GLYCINE FORMUL CL5 C5 H9 N1 O3 RESIDUE CL6 42 CONECT CLAY 1 CAX CONECT CAX 3 CLAY CAV CAW CONECT CAV 3 CAX CAT HAV CONECT CAT 3 CAV CAS HAT CONECT CAS 3 CAT CAU HAS CONECT CAU 3 CAS CAW HAU CONECT CAW 3 CAX CAU CAR CONECT CAR 4 CAW CAC NAO CAL CONECT CAC 3 CAR CAE CAA CONECT CAE 3 CAC CAF HAE CONECT CAF 3 CAE CAD HAF CONECT CAD 3 CAF CAB HAD CONECT CAB 3 CAD CAA HAB CONECT CAA 3 CAC CAB HAA CONECT NAO 3 CAR CAM CAP CONECT CAM 3 NAO NAN HAM CONECT NAN 2 CAM CAQ CONECT CAQ 3 NAN CAP HAQ CONECT CAP 3 NAO CAQ HAP CONECT CAL 3 CAR CAK CAJ CONECT CAK 3 CAL CAI HAK CONECT CAI 3 CAK CAG HAI CONECT CAG 3 CAI CAH HAG CONECT CAH 3 CAG CAJ HAH CONECT CAJ 3 CAL CAH HAJ CONECT HAV 1 CAV CONECT HAT 1 CAT CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAJ 1 CAJ END HET CL6 42 HETSYN CL6 CLOTRIMAZOLE HETNAM CL6 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE FORMUL CL6 C22 H17 Cl1 N2 RESIDUE CL7 135 CONECT O1A 1 CGA CONECT CGA 3 O1A O2A CBA CONECT O2A 2 CGA C1 CONECT C1 4 O2A C2 H11C H12C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C5 C4 CONECT C5 4 C3 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C10 C9 H8 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C15 C14 H13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C14 4 C13 H141 H142 H143 CONECT C9 4 C8 H91C H92C H93C CONECT C4 4 C3 H41C H42C H43C CONECT CBA 4 CGA CAA HBA1 HBA2 CONECT CAA 4 CBA C2A HAA1 HAA2 CONECT C2A 4 CAA C1A C3A H2A CONECT C1A 3 C2A CHA NA CONECT CHA 3 C1A CBD C4D CONECT CBD 4 CHA CGD CAD HBD CONECT CGD 3 CBD O2D O1D CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT O1D 1 CGD CONECT C3A 4 C2A CMA C4A H3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C4A 3 C3A NA CHB CONECT NA 3 C1A C4A MG CONECT CHB 3 C4A C1B HHB CONECT C1B 3 CHB NB C2B CONECT NB 3 C1B MG C4B CONECT MG 4 NA NB ND NC CONECT ND 3 MG C4D C1D CONECT C4D 3 CHA ND C3D CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C2B CAB C4B CONECT CAB 3 C3B OBB HAB CONECT OBB 1 CAB CONECT C4B 3 NB C3B CHC CONECT CHC 3 C4B C1C HHC CONECT C1C 3 CHC NC C2C CONECT NC 3 MG C1C C4C CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C2C CAC C4C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT C4C 3 NC C3C CHD CONECT CHD 3 C4C C1D HHD CONECT C1D 3 ND CHD C2D CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 3 CBD C3D OBD CONECT OBD 1 CAD CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H2 1 C2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HHB 1 CHB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HHC 1 CHC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HHD 1 CHD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAB 1 CAB END HET CL7 135 HETNAM CL7 CHLOROPHYLL D FORMUL CL7 C54 H70 Mg1 N4 O6 RESIDUE CL8 43 CONECT C1 4 CL1 CL2 C2 H1 CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O4 H41C H42C CONECT C5 4 C3 O5 C6 H5 CONECT O5 2 C5 HA CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N9 C10 CONECT N9 3 C9 O9A O9B CONECT O9A 1 N9 CONECT O9B 1 N9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O4 2 C4 C12 CONECT O15 1 C15 CONECT C15 3 O15 O16 C14 CONECT O16 2 C15 H16 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 3 O4 C13 O12 CONECT O12 1 C12 CONECT H1 1 C1 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H5 1 C5 CONECT HA 1 O5 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H16 1 O16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 END HET CL8 43 HETNAM CL8 CHLORAMPHENICOL SUCCINATE FORMUL CL8 C15 H16 Cl2 N2 O8 RESIDUE CL9 31 CONECT C2 3 CL N3 N1 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N6 N1 CONECT C8 3 N9 N7 H8 CONECT CL 1 C2 CONECT N3 2 C2 C4 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C2 C6 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET CL9 31 HETNAM CL9 2-chloro-2'-deoxyadenosine FORMUL CL9 C10 H12 Cl1 N5 O3 RESIDUE CLA 137 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CLA 137 HETNAM CLA CHLOROPHYLL A FORMUL CLA C55 H72 Mg1 N4 O5 2+ RESIDUE CLB 42 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OB3 HB2 HB3 CONECT OB3 2 CB B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N9 3 C8 C10 HN9 CONECT C8 4 N9 C7 B H8 CONECT C7 4 C8 C1 H71 H72 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 CL4 CONECT CL4 1 C4 CONECT OB1 2 B HOB1 CONECT OB2 2 B HOB2 CONECT B 4 OB3 C8 OB1 OB2 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HOB1 1 OB1 CONECT HOB2 1 OB2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET CLB 42 HETNAM CLB D-PARA-CHLOROPHENYL-1-ACETAMIDOBORONIC ACID ALANINE FORMUL CLB C13 H19 B1 Cl1 N2 O6 1- RESIDUE CLC 32 CONECT O1 1 C11 CONECT O2 2 C21 HA CONECT N2 3 C11 C22 H2 CONECT O4 2 C50 H4 CONECT C11 3 O1 N2 C12 CONECT C12 4 C11 H121 H122 H123 CONECT C21 4 O2 C22 H211 H212 CONECT C50 4 O4 C22 C1 H50 CONECT C22 4 N2 C21 C50 H22 CONECT C1 3 C50 C2 C6 CONECT C2 3 C1 C3 HB CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N4 3 C4 O5 O6 CONECT O5 1 N4 CONECT O6 1 N4 CONECT HA 1 O2 CONECT H2 1 N2 CONECT H4 1 O4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H50 1 C50 CONECT H22 1 C22 CONECT HB 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET CLC 32 HETNAM CLC N-ACETYL-P-NITROPHENYLSERINOL FORMUL CLC C11 H14 N2 O5 RESIDUE CLD 42 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OB3 HB2 HB3 CONECT OB3 2 CB B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N9 3 C8 C10 HN9 CONECT C8 4 N9 C7 B H8 CONECT C7 4 C8 C1 H71 H72 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 CL4 CONECT CL4 1 C4 CONECT OB1 2 B HOB1 CONECT OB2 2 B HOB2 CONECT B 4 OB3 C8 OB1 OB2 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HOB1 1 OB1 CONECT HOB2 1 OB2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET CLD 42 HETNAM CLD D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORONIC ACID ALANINE FORMUL CLD C13 H19 B1 Cl1 N2 O6 1- RESIDUE CLE 23 CONECT N 3 CA H2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C HN21 HN22 CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET CLE 23 HETNAM CLE LEUCINE AMIDE FORMUL CLE C6 H14 N2 O1 RESIDUE CLF 15 CONECT FE1 3 S1 S2A S3A CONECT FE2 3 S1 S2A S4A CONECT FE3 3 S2A S4A S3A CONECT FE4 3 S1 S4A S3A CONECT S2A 3 FE1 FE2 FE3 CONECT S4A 3 FE2 FE3 FE4 CONECT S3A 3 FE1 FE3 FE4 CONECT FE5 3 S1 S2B S4B CONECT FE6 3 S1 S2B S3B CONECT FE7 3 S2B S3B S4B CONECT FE8 3 S1 S3B S4B CONECT S2B 3 FE5 FE6 FE7 CONECT S3B 3 FE6 FE7 FE8 CONECT S4B 3 FE5 FE7 FE8 END HET CLF 15 HETNAM CLF FE(8)-S(7) CLUSTER FORMUL CLF Fe8 S7 RESIDUE CLG 39 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CH HZ CONECT CH 3 NZ OI CI CONECT OI 1 CH CONECT CI 4 CH NJ HI1 HI2 CONECT NJ 3 CI CK HNJ CONECT CK 3 NJ OL CL CONECT OL 1 CK CONECT C 3 CA O OXT CONECT O 1 C CONECT CL 4 CK OM HL1 HL2 CONECT OM 2 CL NM CONECT NM 3 OM HNM1 HNM2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HI1 1 CI CONECT HI2 1 CI CONECT HNJ 1 NJ CONECT HL1 1 CL CONECT HL2 1 CL CONECT HNM1 1 NM CONECT HNM2 1 NM CONECT HXT 1 OXT END HET CLG 39 HETNAM CLG 2-AMINO-6-[2-(2-AMINOOXY-ACETYLAMINO)-ACETYLAMINO]-HEXA HETNAM 2 CLG NOIC ACID FORMUL CLG C10 H20 N4 O5 RESIDUE CLH 35 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CH HZ CONECT CH 3 NZ OI CI CONECT OI 1 CH CONECT CI 4 CH NJ HI1 HI2 CONECT NJ 3 CI CK HNJ CONECT CK 3 NJ OL CL CONECT OL 1 CK CONECT C 3 CA O OXT CONECT O 1 C CONECT CL 3 CK OM HL CONECT OM 1 CL CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HI1 1 CI CONECT HI2 1 CI CONECT HNJ 1 NJ CONECT HL 1 CL CONECT HXT 1 OXT END HET CLH 35 HETNAM CLH 2-AMINO-6-[2-(2-OXO-ACETYLAMINO)-ACETYLAMINO]-HEXANOIC HETNAM 2 CLH ACID FORMUL CLH C10 H17 N3 O5 RESIDUE CLI 28 CONECT O19 2 C16 H19 CONECT C16 3 O19 O18 C12 CONECT O18 1 C16 CONECT C12 4 C16 C6 H121 H122 CONECT C6 4 C12 C2 H61 H62 CONECT C2 3 C6 C1 C5 CONECT C1 3 C2 C3 C4 CONECT C5 3 C2 C11 N7 CONECT C11 3 C5 O14 O15 CONECT O14 2 C11 H14 CONECT O15 1 C11 CONECT N7 3 C5 C3 HN7 CONECT C3 3 C1 N7 C8 CONECT C8 3 C3 C13 HC8 CONECT C13 3 C8 CL17 C9 CONECT CL17 1 C13 CONECT C9 3 C13 C4 HC9 CONECT C4 3 C1 C9 CL10 CONECT CL10 1 C4 CONECT H19 1 O19 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H14 1 O14 CONECT HN7 1 N7 CONECT HC8 1 C8 CONECT HC9 1 C9 END HET CLI 28 HETSYN CLI MDL-29951 HETNAM CLI 3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC HETNAM 2 CLI ACID FORMUL CLI C12 H9 Cl2 N1 O4 RESIDUE CLJ 132 CONECT C1 3 O1 C2 C6 CONECT I1 1 C19 CONECT N1 3 C2 C7 HN1 CONECT O1 1 C1 CONECT S1 2 S2 C17 CONECT C2 3 C1 N1 C3 CONECT N2 3 O12 C35 HN2 CONECT O2 1 C7 CONECT S2 2 S1 S3 CONECT C3 3 C2 C4 C15 CONECT O3 2 C7 C8 CONECT S3 2 S2 C18 CONECT C4 3 C3 C5 C16 CONECT O4 2 C5 HO4 CONECT S4 2 C27 C29 CONECT C5 4 C4 O4 C6 C9 CONECT O5 2 C15 C37 CONECT C6 4 C1 C5 H6 H6A CONECT O6 2 C20 C41 CONECT C7 3 N1 O2 O3 CONECT O7 2 C21 C25 CONECT C8 4 O3 H8 H8A H8B CONECT O8 2 C22 C26 CONECT C9 2 C5 C10 CONECT O9 1 C27 CONECT C10 2 C9 C11 CONECT O10 2 C30 C31 CONECT C11 3 C10 C12 H11 CONECT O11 2 C33 HO11 CONECT C12 3 C11 C13 H12 CONECT O12 2 N2 C31 CONECT C13 2 C12 C14 CONECT O13 2 C36 C37 CONECT C14 2 C13 C15 CONECT O14 2 C38 HO14 CONECT C15 4 C3 O5 C14 H15 CONECT O15 2 C39 HO15 CONECT C16 3 C4 C17 H16 CONECT C17 4 S1 C16 H17 H17A CONECT C18 4 S3 H18 H18A H18B CONECT C19 3 I1 C20 C24 CONECT C20 3 O6 C19 C21 CONECT C21 3 O7 C20 C22 CONECT C22 3 O8 C21 C23 CONECT C23 3 C22 C24 C27 CONECT C24 3 C19 C23 C28 CONECT C25 4 O7 H25 H25A H25B CONECT C26 4 O8 H26 H26A H26B CONECT C27 3 S4 O9 C23 CONECT C28 4 C24 H28 H28A H28B CONECT C29 4 S4 C30 C33 H29 CONECT C30 4 O10 C29 C34 H30 CONECT C31 4 O10 O12 C32 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 O11 C29 C32 H33 CONECT C34 4 C30 H34 H34A H34B CONECT C35 4 N2 C36 C39 H35 CONECT C36 4 O13 C35 C40 H36 CONECT C37 4 O5 O13 C38 H37 CONECT C38 4 O14 C37 C39 H38 CONECT C39 4 O15 C35 C38 H39 CONECT C40 4 C36 H40 H40A H40B CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT HO15 1 O15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT C41 4 O6 O16 C42 H47 CONECT O16 2 C41 C44 CONECT C42 4 C41 C43 O17 H48 CONECT C43 4 C42 C45 O19 H49 CONECT C44 4 O16 C45 C47 H50 CONECT C45 4 C43 C44 O18 H51 CONECT O17 2 C42 H52 CONECT O18 2 C45 H53 CONECT O19 2 C43 C46 CONECT C46 4 O19 H54 H55 H56 CONECT H47 1 C41 CONECT H48 1 C42 CONECT H49 1 C43 CONECT C47 4 C44 H57 H58 H59 CONECT H50 1 C44 CONECT H51 1 C45 CONECT H52 1 O17 CONECT H53 1 O18 CONECT H54 1 C46 CONECT H55 1 C46 CONECT H56 1 C46 CONECT H57 1 C47 CONECT H58 1 C47 CONECT H59 1 C47 END HET CLJ 132 HETSYN CLJ S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[ HETSYN 2 CLJ [(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13- HETSYN 3 CLJ (2-methylsulfanyldisulfanylethylidene)-11-oxo-2-bicyclo HETSYN 4 CLJ [7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-ox HETSYN 5 CLJ an-3-yl]amino]oxy-4-hydroxy-2-methyl-oxan-3-yl] 4-[(2S, HETSYN 6 CLJ 3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl HETSYN 7 CLJ ]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate HETNAM CLJ Calicheamicin alpha3I FORMUL CLJ C47 H59 I1 N2 O19 S4 RESIDUE CLK 32 CONECT C1 4 CL1A CL1B C2 H1 CONECT CL1A 1 C1 CONECT CL1B 1 C1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O4 H4C1 H4C2 CONECT O4 2 C4 H4 CONECT C5 4 C3 O5 C6 H5 CONECT O5 2 C5 HA CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N9 C10 CONECT N9 3 C9 H9N1 H9N2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT H1 1 C1 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4 1 O4 CONECT H5 1 C5 CONECT HA 1 O5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9N1 1 N9 CONECT H9N2 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 END HET CLK 32 HETNAM CLK ALPHA-N-DICHLOROACETYL-P-AMINOPHENYLSERINOL FORMUL CLK C11 H14 Cl2 N2 O3 RESIDUE CLL 123 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 3 C29 O1 O2 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 H451 H452 H453 CONECT O1 1 C28 CONECT O2 2 C3 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET CLL 123 HETNAM CLL CHOLESTERYL LINOLEATE FORMUL CLL C45 H76 O2 RESIDUE CLM 32 CONECT C1 4 CL1 CL2 C2 H1 CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O4 H41 H42 CONECT O4 2 C4 HO4 CONECT C5 4 C3 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N9 C10 CONECT N9 3 C9 O9A O9B CONECT O9A 1 N9 CONECT O9B 1 N9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 END HET CLM 32 HETNAM CLM CHLORAMPHENICOL FORMUL CLM C11 H12 Cl2 N2 O5 RESIDUE CLN 76 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 4 C1C C3C CMC S CONECT C3C 4 C2C C4C CAC H3C CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC S HBC CONECT S 2 C2C CBC CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H3C 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET CLN 76 HETNAM CLN SULFUR SUBSTITUTED PROTOPORPHYRIN IX FORMUL CLN C34 H32 Fe1 N4 O4 S1 RESIDUE CLO 1 END HET CLO 1 HETNAM CLO CHLORO GROUP FORMUL CLO Cl1 RESIDUE CLP 16 CONECT FE1 3 S1A S2A S3A CONECT FE2 3 S1A S2A S4A CONECT FE3 3 S2A S4A S3A CONECT FE4 3 S1A S4A S3A CONECT S1A 4 FE1 FE2 FE4 S1B CONECT S2A 3 FE1 FE2 FE3 CONECT S4A 3 FE2 FE3 FE4 CONECT S3A 3 FE1 FE3 FE4 CONECT FE5 3 S1B S2B S4B CONECT FE6 3 S1B S2B S3B CONECT FE7 3 S2B S3B S4B CONECT FE8 3 S1B S3B S4B CONECT S1B 4 S1A FE5 FE6 FE8 CONECT S2B 3 FE5 FE6 FE7 CONECT S3B 3 FE6 FE7 FE8 CONECT S4B 3 FE5 FE7 FE8 END HET CLP 16 HETNAM CLP FE-S CLUSTER FORMUL CLP Fe8 S8 RESIDUE CLQ 48 CONECT CL 1 C7 CONECT N1 2 C1 C9 CONECT C1 3 N1 C2 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 CL C6 C8 CONECT C8 3 C7 C9 H81 CONECT C9 3 N1 C4 C8 CONECT N2 3 C3 C10 HN21 CONECT C10 4 N2 C11 C18 H101 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 C16 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 N3 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C10 H181 H182 H183 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H81 1 C8 CONECT HN21 1 N2 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET CLQ 48 HETSYN CLQ CHLOROQUINE HETNAM CLQ N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-D HETNAM 2 CLQ IAMINE FORMUL CLQ C18 H26 Cl1 N3 RESIDUE CLR 74 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O1 2 C3 H1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H1 1 O1 END HET CLR 74 HETNAM CLR CHOLESTEROL FORMUL CLR C27 H46 O1 RESIDUE CLS 42 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 O20 H3'1 H3'2 CONECT O20 2 C3' C21 CONECT C21 3 O20 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 H231 H232 H233 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' HO4 CONECT O4B 1 C4' CONECT N5 3 C4 C6 C8 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 N5 C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO4 1 O4A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET CLS 42 HETSYN CLS 3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)-5 HETSYN 2 CLS -THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID HETNAM CLS CEPHALOTHIN FORMUL CLS C16 H16 N2 O6 S2 RESIDUE CLT 24 CONECT CA 4 CB1 CB2 HA1 HA2 CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH CONECT CB2 3 CA OG1 OG2 CONECT OG1 1 CB2 CONECT OG2 2 CB2 HO2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH 1 CH CONECT HO2 1 OG2 END HET CLT 24 HETSYN CLT GAMMA-PHENYL-BUTYRIC ACID HETNAM CLT 4-PHENYL-BUTANOIC ACID FORMUL CLT C10 H12 O2 RESIDUE CLU 23 CONECT CL1 1 CAL CONECT CAM 3 CAE CAN CL2 CONECT CAE 3 CAM CAC HAE CONECT CAC 3 CAE CAD HAC CONECT CAD 3 CAC CAL HAD CONECT CAN 3 CAM CAL NAJ CONECT CAL 3 CL1 CAD CAN CONECT CL2 1 CAM CONECT NAJ 2 CAN CAK CONECT CAK 3 NAJ NAI NAH CONECT NAI 3 CAK CAG HNAI CONECT CAG 4 NAI CAF HAG1 HAG2 CONECT CAF 4 CAG NAH HAF1 HAF2 CONECT NAH 3 CAK CAF HNAH CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HNAI 1 NAI CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HNAH 1 NAH END HET CLU 23 HETSYN CLU CLONIDINE HETNAM CLU 2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE FORMUL CLU C9 H9 Cl2 N3 RESIDUE CLV 24 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT C1 4 CA1 N2 N3 H1 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 HA2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT H1 1 C1 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET CLV 24 HETSYN CLV CHROMOPHORE (ALA-PHE-GLY) HETNAM CLV {(2S)-2-[(1S)-1-AMINOETHYL]-5-OXO-2,5-DIHYDRO-1H-IMIDAZ HETNAM 2 CLV OL-1-YL}ACETIC ACID FORMUL CLV C7 H11 N3 O3 RESIDUE CLW 15 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 CL1 CONECT CL1 1 C6 CONECT O1 2 C3 C7 CONECT C7 3 O1 N1 O2 CONECT N1 3 C4 C7 HN11 CONECT O2 1 C7 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT HN11 1 N1 END HET CLW 15 HETSYN CLW 5-CHLORO-2-BENZOXAZOLONE HETNAM CLW CHLORZOXAZONE FORMUL CLW C7 H4 Cl1 N1 O2 RESIDUE CLX 7 CONECT C1 4 C CL1 CL2 CL3 CONECT C 3 C1 O H CONECT O 1 C CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT CL3 1 C1 CONECT H 1 C END HET CLX 7 HETNAM CLX TRI-CHLORO-ACETALDEHYDE FORMUL CLX C2 H1 Cl3 O1 RESIDUE CLY 60 CONECT O4 2 C1 HO4 CONECT C1 4 O4 C2 C5 H1 CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 O5 C7 H4 CONECT O5 2 C4 C5 CONECT C5 4 C1 O5 S1 H5 CONECT O6 2 C2 HO6 CONECT O7 2 C3 HO7 CONECT S1 2 C5 C6 CONECT C6 4 S1 H61 H62 H63 CONECT C7 4 C4 C8 N1 H7 CONECT C8 4 C7 C9 CL1 H8 CONECT C9 4 C8 H91 H92 H93 CONECT CL1 1 C8 CONECT N1 3 C7 C10 HN1 CONECT C10 3 N1 O8 C11 CONECT O8 1 C10 CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C16 H13 CONECT C14 4 C13 N2 H141 H142 CONECT N2 3 C11 C14 C15 CONECT C15 4 N2 H151 H152 H153 CONECT C16 4 C13 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO4 1 O4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET CLY 60 HETNAM CLY CLINDAMYCIN FORMUL CLY C18 H33 Cl1 N2 O5 S1 RESIDUE CLZ 24 CONECT C1 3 N2 N5 C9 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N6 CONECT N4 2 C3 C10 CONECT N5 3 C1 H51 H52 CONECT N6 3 C3 H61 H62 CONECT C7 3 C8 C12 N13 CONECT C8 3 C7 C9 CL CONECT C9 3 C1 C8 C10 CONECT C10 3 N4 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N13 3 C7 H131 H132 CONECT CL 3 C8 O1 O2 CONECT O1 1 CL CONECT O2 1 CL CONECT H51 1 N5 CONECT H52 1 N5 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET CLZ 24 HETNAM CLZ 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE FORMUL CLZ C8 H8 Cl1 N5 O2 RESIDUE CM 8 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 H21 H22 H23 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO2 1 O2 END HET CM 8 HETNAM CM CARBOXYMETHYL GROUP FORMUL CM C2 H4 O2 RESIDUE CM0 41 CONECT P 4 O5' O3P O1P O2P CONECT O5' 2 P C5' CONECT O3P 2 P H3P CONECT C3' 4 C4' C2' O3' H3' CONECT N1 3 C2 C6 C1' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT C4' 4 C3' C5' O4' H4' CONECT C2 3 N1 O2 N3 CONECT C5 3 C4 C6 O5 CONECT O4' 2 C4' C1' CONECT C2' 4 C3' C1' O2' H2' CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT C6 3 N1 C5 H6 CONECT C7 4 C8 O5 H7C1 H7C2 CONECT C8 3 C7 O8 O9 CONECT O5 2 C5 C7 CONECT O8 2 C8 H8 CONECT C1' 4 N1 O4' C2' H1' CONECT O2' 2 C2' HA CONECT O9 1 C8 CONECT O3' 2 C3' HB CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 O8 CONECT HA 1 O2' CONECT HB 1 O3' END HET CM0 41 HETNAM CM0 5-(CARBOXYMETHOXY) URIDINE-5'-MONOPHOSPHATE FORMUL CM0 C11 H15 N2 O12 P1 RESIDUE CM1 105 CONECT FE 4 O2 O36 O44 O46 CONECT O2 2 FE C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C10 CONECT C10 3 C8 N11 O14 CONECT N11 2 C10 C12 CONECT C12 4 N11 C13 C15 H12 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C10 C13 CONECT C15 3 C12 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C39 H18 CONECT C19 3 C18 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 C22 CONECT C22 4 O21 C23 C25 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C25 4 C22 C27 H251 H252 CONECT C27 4 C25 O28 N29 H27 CONECT O28 2 C27 H28 CONECT N29 3 C27 C30 H29 CONECT C30 4 N29 C31 C37 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 N35 H341 H342 CONECT N35 3 C34 O36 C37 CONECT O36 2 FE N35 CONECT C37 3 C30 N35 O38 CONECT O38 1 C37 CONECT C39 4 C18 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 N43 H421 H422 CONECT N43 3 C42 O44 C45 CONECT O44 2 FE N43 CONECT C45 4 N43 O46 C47 H45 CONECT O46 2 FE C45 CONECT C47 3 C45 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 3 C54 O56 O57 CONECT O56 2 C55 H56 CONECT O57 1 C55 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 O28 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H56 1 O56 END HET CM1 105 HETNAM CM1 CARBOXYMYCOBACTIN S FORMUL CM1 C36 H51 Fe1 N5 O12 RESIDUE CM2 102 CONECT FE 4 O2 O36 O44 O46 CONECT O2 2 FE C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C10 CONECT C10 4 C8 N11 O14 H10 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C15 H12 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C10 C13 CONECT C15 3 C12 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C39 H18 CONECT C19 3 C18 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 C22 CONECT C22 4 O21 C25 H221 H222 CONECT C25 4 C22 C27 H251 H252 CONECT C27 3 C25 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H29 CONECT C30 4 N29 C31 C37 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 N35 H341 H342 CONECT N35 3 C34 O36 C37 CONECT O36 2 FE N35 CONECT C37 3 C30 N35 O38 CONECT O38 1 C37 CONECT C39 4 C18 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 N43 H421 H422 CONECT N43 3 C42 O44 C45 CONECT O44 2 FE N43 CONECT C45 4 N43 O46 C47 H45 CONECT O46 2 FE C45 CONECT C47 3 C45 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 3 C54 O56 O57 CONECT O56 1 C55 CONECT O57 2 C55 H57 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H57 1 O57 END HET CM2 102 HETNAM CM2 CARBOXYMYCOBACTIN T FORMUL CM2 C35 H49 Fe1 N5 O12 RESIDUE CM3 67 CONECT C1 4 C2 C12 C14 H1 CONECT C2 4 C1 O3 C21 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 F10 C11 CONECT F10 1 C9 CONECT C11 3 C4 C9 C12 CONECT C12 4 C1 C11 C13 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C1 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O18 C19 CONECT O18 2 C17 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C14 C19 H20 CONECT C21 3 C2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 O27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT O27 2 C24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C29 C31 C35 CONECT C31 4 N30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 N30 C34 H351 H352 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 END HET CM3 67 HETNAM CM3 (2R,3R,4S)-5-FLUORO-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-( HETNAM 2 CM3 2-PIPERIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL FORMUL CM3 C29 H32 F1 N1 O4 RESIDUE CM4 64 CONECT C1 4 C2 C11 C13 H1 CONECT C2 4 C1 O3 C20 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 C11 CONECT C11 4 C1 C10 C12 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 3 C1 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O17 C18 CONECT O17 2 C16 H17 CONECT C18 3 C16 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 2 C23 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 N29 H281 H282 CONECT N29 3 C28 C30 C33 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N29 C32 H331 H332 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 O17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET CM4 64 HETNAM CM4 (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLI HETNAM 2 CM4 DIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL FORMUL CM4 C28 H31 N1 O4 RESIDUE CM5 76 CONECT C7 4 C8 C6 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C6 H111 H112 CONECT C6 4 C7 C11 C5 H6 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31A H32A CONECT C2 4 C3 C1 H21A H22A CONECT C1 4 C2 O12 H11 H12 CONECT O12 2 C1 C13 CONECT C13 4 O12 C18 O14 H13 CONECT C18 4 C13 O22 C17 H18 CONECT O22 2 C18 H22 CONECT C17 4 C18 O21 C16 H17 CONECT O21 2 C17 H21 CONECT O14 2 C13 C15 CONECT C15 4 O14 C19 C16 H15 CONECT C19 4 C15 O20 H191 H192 CONECT O20 2 C19 H20 CONECT C16 4 C17 C15 O23 H16 CONECT O23 2 C16 C24 CONECT C24 4 O23 O25 C29 H24 CONECT O25 2 C24 C26 CONECT C26 4 O25 C30 C27 H26 CONECT C30 4 C26 O31 H301 H302 CONECT O31 2 C30 H31 CONECT C27 4 C26 O32 C28 H27 CONECT O32 2 C27 H32 CONECT C28 4 C27 O33 C29 H28 CONECT O33 2 C28 H33 CONECT C29 4 C24 C28 O34 H29 CONECT O34 2 C29 H34 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H6 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H22 1 O22 CONECT H17 1 C17 CONECT H21 1 O21 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 CONECT H27 1 C27 CONECT H32 1 O32 CONECT H28 1 C28 CONECT H33 1 O33 CONECT H29 1 C29 CONECT H34 1 O34 END HET CM5 76 HETSYN CM5 5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GL HETSYN 2 CM5 UCOPYRANOSIDE; CYMAL-5 HETNAM CM5 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE FORMUL CM5 C23 H42 O11 RESIDUE CM6 44 CONECT O1 1 C1 CONECT C1 3 O1 N1 C7 CONECT N1 3 C1 C2 H1 CONECT C2 3 N1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N2 H4 CONECT N2 2 C4 C5 CONECT C5 3 N2 C6 H5 CONECT C6 3 C2 C5 H6 CONECT C7 4 C1 N3 C14 H7 CONECT N3 3 C7 S1 HA CONECT S1 4 N3 O2 O3 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C8 3 S1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N4 C13 CONECT N4 2 C12 S2 CONECT S2 2 N4 N5 CONECT N5 2 S2 C13 CONECT C13 3 C8 C12 N5 CONECT C14 3 C7 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT H1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HA 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET CM6 44 HETNAM CM6 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PH HETNAM 2 CM6 ENYL-N-PYRIDIN-4-YLACETAMIDE FORMUL CM6 C19 H15 N5 O3 S2 RESIDUE CM7 79 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 H021 H022 CONECT C03 3 C02 C04 C17 CONECT C04 3 C03 N05 H04 CONECT N05 3 C04 C06 C18 CONECT C06 4 N05 C07 H061 H062 CONECT C07 4 C06 S08 H071 H072 CONECT S08 4 C07 O09 O10 N11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT N11 3 S08 C12 C13 CONECT C12 4 N11 H121 H122 H123 CONECT C13 3 N11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C03 C16 C18 CONECT C18 3 N05 C13 C17 CONECT C19 3 C15 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 C30 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 4 C22 O31 C32 H30 CONECT O31 2 C30 H31 CONECT C32 4 C30 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 3 C35 C39 H40 CONECT C41 4 C39 F42 F43 F44 CONECT F42 1 C41 CONECT F43 1 C41 CONECT F44 1 C41 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H04 1 C04 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 O31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H36 1 C36 CONECT H40 1 C40 CONECT H37 1 C37 CONECT H38 1 C38 END HET CM7 79 HETNAM CM7 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)be HETNAM 2 CM7 nzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2 HETNAM 3 CM7 ,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-diox HETNAM 4 CM7 ide FORMUL CM7 C32 H35 F3 N4 O4 S1 RESIDUE CM8 80 CONECT C02 4 C01 H021 H022 H023 CONECT C01 4 C02 N03 H011 H012 CONECT C06 4 C07 C31 H061 H062 CONECT C07 4 C06 S08 H071 H072 CONECT S08 4 C07 O10 O09 N11 CONECT O10 1 S08 CONECT O09 1 S08 CONECT N11 3 S08 C12 C13 CONECT C12 4 N11 C31 H121 H122 CONECT C13 3 N11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N03 CONECT C18 3 C13 C17 H18 CONECT C19 3 C15 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 C30 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C30 4 C22 O31 C32 H30 CONECT O31 2 C30 H31 CONECT C32 4 C30 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C31 4 C06 C12 H311 H312 CONECT C40 3 C35 C39 H40 CONECT C41 4 C39 F44 F43 F42 CONECT F44 1 C41 CONECT F43 1 C41 CONECT N03 3 C01 C17 H03 CONECT F42 1 C41 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H023 1 C02 CONECT H03 1 N03 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 O31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H36 1 C36 CONECT H40 1 C40 CONECT H37 1 C37 CONECT H38 1 C38 END HET CM8 80 HETNAM CM8 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)be HETNAM 2 CM8 nzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5 HETNAM 3 CM8 -(ethylamino)benzamide FORMUL CM8 C31 H37 F3 N4 O4 S1 RESIDUE CM9 51 CONECT O1 1 C8 CONECT C8 3 O1 C9 N3 CONECT C9 4 C8 C10 C15 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C9 C14 H151 H152 CONECT N3 3 C8 C7 H3 CONECT C7 4 N3 C16 C6 H7 CONECT C16 4 C7 C17 H161 H162 CONECT C17 4 C16 S H171 H172 CONECT S 2 C17 C18 CONECT C18 4 S H181 H182 H183 CONECT C6 3 C7 O2 N2 CONECT O2 1 C6 CONECT N2 3 C6 C5 H2 CONECT C5 3 N2 C1 C4 CONECT C1 3 C5 C2 H1 CONECT C2 3 C1 N1 HA CONECT N1 2 C2 C3 CONECT C3 3 N1 C4 HB CONECT C4 3 C5 C3 H4 CONECT H9 1 C9 CONECT H3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H7 1 C7 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H2 1 N2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT HA 1 C2 CONECT HB 1 C3 END HET CM9 51 HETNAM CM9 CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YL HETNAM 2 CM9 CARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE FORMUL CM9 C18 H27 N3 O2 S1 RESIDUE CMA 35 CONECT CA 4 CB C N HA CONECT CB 4 CA CG HB1 HB2 CONECT O 1 C CONECT C 3 CA O OXT CONECT C1 4 C2 N H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O1 O2 CONECT O1 1 C3 CONECT O2 2 C3 HO2 CONECT N 3 CA C1 H CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HH21 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 CONECT H 1 N CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HXT 1 OXT END HET CMA 35 HETNAM CMA N2-(CARBOXYETHYL)-L-ARGININE FORMUL CMA C9 H18 N4 O4 RESIDUE CMB 54 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C3 C8 C17 CONECT C8 3 N7 C9 C11 CONECT C9 3 C4 C8 HC9 CONECT C10 4 C5 H101 H102 H103 CONECT C11 3 C8 N12 O45 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 C26 C30 CONECT C17 4 N7 C18 H171 H172 CONECT C18 3 C17 C21 C25 CONECT C21 3 C18 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C31 CONECT C25 3 C18 C24 H251 CONECT C26 3 C14 C27 H26 CONECT C27 3 C26 C28 CL1 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL2 CONECT C30 3 C14 C29 H30 CONECT C31 3 C24 N32 N53 CONECT N32 2 C31 H32 CONECT CL1 1 C27 CONECT CL2 1 C29 CONECT O45 1 C11 CONECT N53 3 C31 H531 H532 CONECT HC1 1 C1 CONECT HC6 1 C6 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 N32 CONECT H531 1 N53 CONECT H532 1 N53 CONECT HC2 1 C2 END HET CMB 54 HETNAM CMB 1-(3-carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-meth HETNAM 2 CMB yl-1H-indole-2-carboxamide FORMUL CMB C25 H22 Cl2 N4 O1 RESIDUE CMC 90 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 4 S1P C2 H11 H12 CONECT C2 3 C1 O21 O22 CONECT O21 1 C2 CONECT O22 2 C2 HO22 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO22 1 O22 END HET CMC 90 HETNAM CMC CARBOXYMETHYL COENZYME *A FORMUL CMC C23 H38 N7 O18 P3 S1 RESIDUE CMD 80 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT N3' 3 C3' C33 C53 CONECT C33 4 N3' C23 C73 H33 CONECT C23 4 C33 O16 H231 H232 CONECT O16 2 C23 C63 CONECT C63 4 O16 C53 H631 H632 CONECT C53 4 N3' C63 H531 H532 CONECT C73 2 C33 N73 CONECT N73 1 C73 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H33 1 C33 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H531 1 C53 CONECT H532 1 C53 END HET CMD 80 HETNAM CMD 3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN FORMUL CMD C32 H34 N2 O12 RESIDUE CME 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD CZ HE2 HE3 CONECT CZ 4 CE OH HZ2 HZ3 CONECT OH 2 CZ HH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 OH CONECT HXT 1 OXT END HET CME 22 HETNAM CME S,S-(2-HYDROXYETHYL)THIOCYSTEINE FORMUL CME C5 H11 N1 O3 S2 RESIDUE CMF 63 CONECT C24 4 C26 N2 H241 H242 CONECT C26 4 C24 O4 H261 H262 CONECT O4 2 C26 C27 CONECT C27 4 O4 C25 H271 H272 CONECT C25 4 C27 N2 H251 H252 CONECT N2 3 C24 C25 C23 CONECT C23 3 N2 O3 C22 CONECT O3 1 C23 CONECT C22 4 C23 N1 H221 H222 CONECT N1 3 C22 C1 C9 CONECT C1 3 N1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C8 C4 CONECT C8 3 C5 O2 O1 CONECT O2 1 C8 CONECT O1 2 C8 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C16 C9 CONECT C16 4 C7 C17 C18 H16 CONECT C17 4 C16 C20 H171 H172 CONECT C20 4 C17 C21 H201 H202 CONECT C21 4 C20 C19 H211 H212 CONECT C19 4 C21 C18 H191 H192 CONECT C18 4 C16 C19 H181 H182 CONECT C9 3 N1 C7 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 C6 CONECT H1 1 O1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET CMF 63 HETNAM CMF 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1 HETNAM 2 CMF H-INDOLE-6-CARBOXYLIC ACID FORMUL CMF C27 H30 N2 O4 RESIDUE CMG 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 C9 CONECT C9 4 O6 C10 H92 H91 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT N2 3 C2 H22 H21 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C10 C14 H152 H151 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H22 1 N2 CONECT H21 1 N2 CONECT H10 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 END HET CMG 35 HETNAM CMG 6-O-CYCLOHEXYLMETHYL GUANINE FORMUL CMG C12 H17 N5 O1 RESIDUE CMH 18 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT CM 4 HG HM1 HM2 HM3 CONECT HG 2 SG CM CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET CMH 18 HETNAM CMH S-(METHYLMERCURY)-L-CYSTEINE FORMUL CMH C4 H9 Hg1 N1 O2 S1 RESIDUE CMI 60 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C3 C8 C17 CONECT C8 3 N7 C9 C11 CONECT C9 3 C4 C8 HC9 CONECT C10 4 C5 H101 H102 H103 CONECT C11 3 C8 N12 O45 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 C26 C30 CONECT C17 4 N7 C18 H171 H172 CONECT C18 3 C17 C21 C25 CONECT C21 3 C18 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C31 CONECT C25 3 C18 C24 H25 CONECT C26 3 C14 C27 H26 CONECT C27 3 C26 C28 C33 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C37 CONECT C30 3 C14 C29 H30 CONECT C31 3 C24 N32 N53 CONECT N32 3 C31 H321 H322 CONECT C33 4 C27 H331 H332 H333 CONECT C37 4 C29 H371 H372 H373 CONECT O45 1 C11 CONECT N53 2 C31 H53 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H53 1 N53 END HET CMI 60 HETNAM CMI 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXY HETNAM 2 CMI LIC ACID 3,5-DIMETHYL-BENZYLAMIDE FORMUL CMI C27 H28 N4 O1 RESIDUE CMJ 131 CONECT C2 4 C3 C1 H2 H2A CONECT C4 4 C5 C3 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C43 4 C42 H43 H43A H43B CONECT C42 4 C43 C41 H42 H42A CONECT C41 4 C42 C40 H41 H41A CONECT C40 4 C41 C39 H40 H40A CONECT C39 4 C40 C38 H39 H39A CONECT C38 4 C39 C37 H38 H38A CONECT C37 4 C38 C36 H37 H37A CONECT C36 4 C37 C35 H36 H36A CONECT C35 4 C36 C34 H35 H35A CONECT C34 4 C35 C33 H34 H34A CONECT C33 4 C34 C32 H33 H33A CONECT C32 4 C33 C31 H32 H32A CONECT C31 4 C32 C30 H31 H31A CONECT C30 4 C31 C29 H30 H30A CONECT C29 4 C30 C28 H29 H29A CONECT C28 4 C29 C27 H28 H28A CONECT C27 4 C28 C26 H27 H27A CONECT C26 4 C27 C25 H26 H26A CONECT C25 4 C26 C24 H25 H25A CONECT C24 4 C25 C23 H24 H24A CONECT C23 4 C24 C22 H23 H23A CONECT C22 4 C23 C20 H22 H22A CONECT C20 4 C22 C21 C19 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C19 C17 H18 H18A CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C6 C8 H7 H7A CONECT C3 4 C2 C4 H3 H3A CONECT C1 4 C2 H1 H1A H1B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET CMJ 131 HETNAM CMJ (20S)-20-methyldotetracontane FORMUL CMJ C43 H88 RESIDUE CMK 62 CONECT N1C 3 C2C C6C C1' CONECT C2C 3 N1C N3C O2C CONECT N3C 2 C2C C4C CONECT C4C 3 N3C C5C N4C CONECT C5C 3 C4C C6C H5C CONECT C6C 3 N1C C5C H6C CONECT O2C 1 C2C CONECT N4C 3 C4C H4C1 H4C2 CONECT C1' 4 N1C C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HB CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O2 CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O6 2 C2 C6 CONECT C2 4 O6 O2 C3 C1 CONECT O2 2 PA C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 O6 C5 C7 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C1 3 C2 O1X O1Y CONECT O1X 2 C1 H1X CONECT O1Y 1 C1 CONECT O5 2 C5 HD CONECT C8 4 C7 O8 H8C1 H8C2 CONECT O8 2 C8 H8 CONECT O7 2 C7 HE CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H4C1 1 N4C CONECT H4C2 1 N4C CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HB 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO1A 1 O1A CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H1X 1 O1X CONECT HD 1 O5 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8 1 O8 CONECT HE 1 O7 END HET CMK 62 HETSYN CMK CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID HETNAM CMK CYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO HETNAM 2 CMK -PYRANOSONIC ACID FORMUL CMK C17 H26 N3 O15 P1 RESIDUE CML 26 CONECT O5 1 C4 CONECT C4 3 O5 O4 C3 CONECT O4 2 C4 HO4 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 SG H2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT SG 2 C2 CB CONECT CB 4 SG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA H1 HN2 CONECT OXT 2 C HXT CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H1 1 N CONECT HN2 1 N CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HXT 1 OXT END HET CML 26 HETNAM CML (2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedio HETNAM 2 CML ic acid FORMUL CML C7 H11 N1 O6 S1 RESIDUE CMM 76 CONECT O13 1 C11 CONECT C11 3 O13 O12 C10 CONECT O12 2 C11 H12 CONECT C10 3 C11 O14 C7 CONECT O14 1 C10 CONECT C7 3 C10 C8 C3 CONECT C8 3 C7 N9 H8 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 N9 C5 CONECT N9 3 C8 C4 H9 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 C15 CONECT C15 4 C5 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 C23 CONECT C23 4 C20 C24 H231 H232 CONECT C24 4 C23 C25 N29 H24 CONECT C25 3 C24 O26 O28 CONECT O26 2 C25 C27 CONECT C27 4 O26 H271 H272 H273 CONECT O28 1 C25 CONECT N29 3 C24 C30 H29 CONECT C30 3 N29 O38 C31 CONECT O38 1 C30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 C37 H32 CONECT C33 4 C32 N34 H331 H332 CONECT C37 4 C32 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 N34 H351 H352 CONECT N34 3 C33 C35 C39 CONECT C39 3 N34 N41 N40 CONECT N41 2 C39 H41 CONECT N40 3 C39 H401 H402 CONECT H12 1 O12 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H29 1 N29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H41 1 N41 CONECT H401 1 N40 CONECT H402 1 N40 END HET CMM 76 HETNAM CMM 2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{4 HETNAM 2 CMM -[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC AC HETNAM 3 CMM ID METHYL ESTER FORMUL CMM C30 H35 N5 O6 RESIDUE CMN 25 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 O6 H62 H61 CONECT C7 3 C1 C5 H7 CONECT N1 3 C1 H12 H11 CONECT O2 2 C2 H2O1 CONECT O3 2 C3 H3O1 CONECT O4 2 C4 H4O1 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H7 1 C7 CONECT H12 1 N1 CONECT H11 1 N1 CONECT H2O1 1 O2 CONECT H3O1 1 O3 CONECT H4O1 1 O4 CONECT H6 1 O6 END HET CMN 25 HETNAM CMN (1R,2R,3S,6R)-6-AMINO-4-(HYDROXYMETHYL)CYCLOHEX-4-ENE-1 HETNAM 2 CMN ,2,3-TRIOL FORMUL CMN C7 H13 N1 O4 RESIDUE CMO 2 CONECT C 1 O CONECT O 1 C END HET CMO 2 HETNAM CMO CARBON MONOXIDE FORMUL CMO C1 O1 RESIDUE CMP 34 CONECT P 4 O1P O2P O5' O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET CMP 34 HETSYN CMP CYCLIC AMP; CAMP HETNAM CMP ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE FORMUL CMP C10 H12 N5 O6 P1 RESIDUE CMQ 63 CONECT O2 1 C1 CONECT C1 3 O2 O1 N1 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21A H22A CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N1 3 C1 C9 HN1 CONECT C9 4 N1 C11 C10 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C10 3 C9 O3 N2 CONECT O3 1 C10 CONECT N2 3 C10 C15 HN2 CONECT C15 4 N2 C16 C17 H15 CONECT C16 4 C15 O4 C24 H16 CONECT O4 2 C16 HO4 CONECT C24 4 C16 H241 H242 H243 CONECT C17 4 C15 C18 H171 H172 CONECT C18 3 C17 C19 C20 CONECT C19 3 C18 C21 H19 CONECT C21 3 C19 C23 H21 CONECT C23 3 C21 O5 C22 CONECT O5 2 C23 HO5 CONECT C22 3 C23 C20 H22 CONECT C20 3 C18 C22 H20 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT HO5 1 O5 CONECT H22 1 C22 CONECT H20 1 C20 END HET CMQ 63 HETNAM CMQ N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HY HETNAM 2 CMQ DROXYBENZYL)PROPYL]-L-LEUCINAMIDE FORMUL CMQ C24 H32 N2 O5 RESIDUE CMR 36 CONECT P 4 CMP OP1 O5' OP3 CONECT CMP 4 P HMP1 HMP2 HMP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H41 H42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HMP1 1 CMP CONECT HMP2 1 CMP CONECT HMP3 1 CMP CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET CMR 36 HETNAM CMR 2'-DEOXY-CYTIDINE-5'-RP-MONOMETHYLPHOSPHONATE FORMUL CMR C10 H16 N3 O6 P1 RESIDUE CMS 17 CONECT C1 3 N1 N3 O3 CONECT C2 4 N3 H21 H22 H23 CONECT C3 4 C4 N3 H31 H32 CONECT C4 3 C3 O1 O2 CONECT N1 3 C1 HN11 HN12 CONECT N3 3 C1 C2 C3 CONECT O1 1 C4 CONECT O2 2 C4 HO2 CONECT O3 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO2 1 O2 END HET CMS 17 HETNAM CMS CARBAMOYL SARCOSINE FORMUL CMS C4 H8 N2 O3 RESIDUE CMT 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT OXT 2 C C1 CONECT C1 4 OXT H11 H12 H13 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET CMT 17 HETNAM CMT O-METHYLCYSTEINE FORMUL CMT C4 H9 N1 O2 S1 RESIDUE CMU 27 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C15 CONECT C3 3 C2 C4 N11 CONECT C4 4 C3 N5 H4C1 H4C2 CONECT N5 3 C4 C6 C9 CONECT C6 4 N5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 N5 C8 N10 CONECT N10 2 C9 H10 CONECT N11 3 C3 C12 HN1 CONECT C12 3 N11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN2 CONECT C15 3 C2 N14 O16 CONECT O16 1 C15 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H10 1 N10 CONECT HN1 1 N11 CONECT HN2 1 N14 END HET CMU 27 HETSYN CMU 5-CHLORO-6-[(2-IMINOPYRROLIDIN-1-YL)METHYL]PYRIMIDINE-2 HETSYN 2 CMU ,4(1H,3H)-DIONE HETNAM CMU 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL FORMUL CMU C9 H11 Cl1 N4 O2 RESIDUE CMV 63 CONECT C1 4 C6 H1 H1A H1B CONECT C2 3 C12 O1 O2 CONECT C6 4 C1 C12 C16 S1 CONECT C12 4 C2 C6 N3 H12 CONECT C13 4 C14 N3 S1 H13 CONECT C14 4 C13 C15 N1 H14 CONECT C15 3 C14 O4 H15 CONECT C16 4 C6 H16 H16A H16B CONECT O1 2 C2 HO1 CONECT O2 1 C2 CONECT N3 3 C12 C13 HN3 CONECT S1 2 C6 C13 CONECT O4 1 C15 CONECT N1 3 C14 CAL HN1 CONECT CAL 3 N1 OAV CAM CONECT OAV 1 CAL CONECT CAM 4 CAL CAW NAN HAM CONECT CAW 3 CAM CBD CBC CONECT CBD 3 CAW CBG HBD CONECT CBG 3 CBD CBH HBG CONECT CBH 3 CBG CBF HBH CONECT CBF 3 CBH CBC HBF CONECT CBC 3 CAW CBF HBC CONECT NAN 3 CAM NAG HNAN CONECT NAG 3 NAN CAE CAQ CONECT CAE 3 NAG OAS CAI CONECT OAS 1 CAE CONECT CAQ 4 NAG CAU HAQ HAQA CONECT CAU 4 CAQ NAO HAU HAUA CONECT NAO 3 CAU CAI CBB CONECT CAI 3 CAE NAO OAT CONECT OAT 1 CAI CONECT CBB 4 NAO CBE HBB HBBA CONECT CBE 4 CBB HBE HBEA HBEB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HO1 1 O1 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT HAM 1 CAM CONECT HBD 1 CBD CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBF 1 CBF CONECT HBC 1 CBC CONECT HNAN 1 NAN CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBEB 1 CBE END HET CMV 63 HETNAM CMV (2R,4S)-2-[(1R)-1-({(2R)-2-[(4-ethyl-2,3-dioxopiperazin HETNAM 2 CMV -1-yl)amino]-2-phenylacetyl}amino)-2-oxoethyl]-5,5-dime HETNAM 3 CMV thyl-1,3-thiazolidine-4-carboxylic acid FORMUL CMV C22 H29 N5 O6 S1 RESIDUE CMW 43 CONECT O4 1 C6 CONECT C6 3 O4 N2 O1 CONECT N2 3 C6 C5 H2 CONECT C5 3 N2 C4 C1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N1 H3 CONECT N1 2 C3 C2 CONECT C2 3 N1 C1 HA CONECT C1 3 C5 C2 H1 CONECT O1 2 C6 C7 CONECT C7 4 O1 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 N3 H91C H92C CONECT N3 3 C9 S HB CONECT S 4 N3 O3 O2 C10 CONECT O3 1 S CONECT O2 1 S CONECT C10 3 S C16 C11 CONECT C16 3 C10 C15 H16 CONECT C15 3 C16 C13 H15 CONECT C13 3 C15 C14 C12 CONECT C14 4 C13 H141 H142 H143 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H2 1 N2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HA 1 C2 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HB 1 N3 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H12 1 C12 END HET CMW 43 HETNAM CMW 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylc HETNAM 2 CMW arbamate FORMUL CMW C16 H19 N3 O4 S1 RESIDUE CMX 89 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1 H21 H22 CONECT C1 4 C2P C2 H11 H12 CONECT C2 3 C1 O21 O22 CONECT O21 1 C2 CONECT O22 2 C2 HO2 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O22 END HET CMX 89 HETNAM CMX CARBOXYMETHYLDETHIA COENZYME *A FORMUL CMX C23 H38 N7 O18 P3 RESIDUE CMY 27 CONECT O1Y 2 C1Y H1Y CONECT C1Y 3 O1Y N1Y O1 CONECT N1Y 3 C1Y C2Y H1 CONECT C2Y 4 N1Y C3Y H2Y1 H2Y2 CONECT C3Y 4 C2Y C4Y H3Y1 H3Y2 CONECT C4Y 4 C3Y C5Y H4Y1 H4Y2 CONECT C5Y 4 C4Y C6Y H5Y1 H5Y2 CONECT C6Y 4 C5Y C7Y H6Y1 H6Y2 CONECT C7Y 4 C6Y N2Y H7Y1 H7Y2 CONECT N2Y 3 C7Y H11 H12 CONECT O1 1 C1Y CONECT H1Y 1 O1Y CONECT H1 1 N1Y CONECT H2Y1 1 C2Y CONECT H2Y2 1 C2Y CONECT H3Y1 1 C3Y CONECT H3Y2 1 C3Y CONECT H4Y1 1 C4Y CONECT H4Y2 1 C4Y CONECT H5Y1 1 C5Y CONECT H5Y2 1 C5Y CONECT H6Y1 1 C6Y CONECT H6Y2 1 C6Y CONECT H7Y1 1 C7Y CONECT H7Y2 1 C7Y CONECT H11 1 N2Y CONECT H12 1 N2Y END HET CMY 27 HETNAM CMY (6-AMINOHEXYL)CARBAMIC ACID FORMUL CMY C7 H16 N2 O2 RESIDUE CMZ 42 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 O8 C19 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H91 H92 CONECT C10 4 C9 O11 C12 H10 CONECT O11 2 C10 HO11 CONECT C12 4 C10 N13 H121 H122 CONECT N13 3 C12 C14 C18 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 N13 C17 H181 H182 CONECT C19 3 C2 C7 H19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 END HET CMZ 42 HETSYN CMZ (S)-1-(2,5-dimethylphenoxy)-3-morpholinopropan-2-ol HETNAM CMZ (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-o HETNAM 2 CMZ l FORMUL CMZ C15 H23 N1 O3 RESIDUE CN 3 CONECT C1 2 N1 H1 CONECT N1 1 C1 CONECT H1 1 C1 END HET CN 3 HETNAM CN CYANIDE FORMUL CN C1 H1 N1 RESIDUE CN1 24 CONECT FE2 4 O23 O2A O2B O2U CONECT O3A 2 FE3 H3A CONECT O3B 2 FE3 H3B CONECT O3U 2 FE3 O23 CONECT O23 3 FE2 FE3 O3U CONECT O13 2 FE1 FE3 CONECT O12 2 FE1 H12 CONECT O1A 2 FE1 H1A CONECT O1B 2 FE1 H1B CONECT O1U 2 FE1 H1U CONECT O2A 2 FE2 H2A CONECT O2B 2 FE2 H2B CONECT O2U 2 FE2 H2U CONECT H3A 1 O3A CONECT H3B 1 O3B CONECT H12 1 O12 CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H1U 1 O1U CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H2U 1 O2U END HET CN1 24 HETNAM CN1 OXO-IRON CLUSTER 2 FORMUL CN1 Fe3 H9 O12 RESIDUE CN2 55 CONECT O4 1 C12 CONECT C12 3 O4 C13 N1 CONECT C13 4 C12 S1 H131 H132 CONECT S1 2 C13 HS1 CONECT N1 3 C12 C11 HN1 CONECT C11 4 N1 C14 C10 H11 CONECT C14 3 C11 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 3 C9 C7 C22 CONECT C7 3 C8 C5 H7 CONECT C5 3 C7 C3 O3 CONECT C3 3 C5 C1 O2 CONECT C1 3 C3 O1 C22 CONECT O1 2 C1 C2 CONECT C2 4 O1 H21 H22 H23 CONECT O2 2 C3 C4 CONECT C4 4 O2 H41 H42 H43 CONECT O3 2 C5 C6 CONECT C6 4 O3 H61 H62 H63 CONECT C22 3 C8 C1 C21 CONECT C21 3 C14 C22 C20 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C17 H19 CONECT C17 3 C19 C16 O6 CONECT C16 3 C15 C17 O5 CONECT O5 1 C16 CONECT O6 2 C17 C18 CONECT C18 4 O6 H181 H182 H183 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HS1 1 S1 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET CN2 55 HETNAM CN2 2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRA HETNAM 2 CN2 HYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE FORMUL CN2 C22 H25 N1 O6 S1 RESIDUE CN3 123 CONECT P 4 O11 O12 O13 O14 CONECT O11 2 P C1 CONECT O12 2 P HO12 CONECT O13 2 P CC CONECT O14 1 P CONECT C1 4 O11 C2 H1 H1A CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H3 H3A CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H32 H67 CONECT C33 4 C32 H33 H33A H68 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT P' 4 O1' O2' O3' O4' CONECT O1' 2 P' C1' CONECT O2' 1 P' CONECT O3' 2 P' CA CONECT O4' 2 P' HO4' CONECT C1' 4 O1' C2' H1' H1'A CONECT C2' 4 C1' C3' O51 H2' CONECT C3' 4 C2' O41 H3' H3'A CONECT O41 2 C3' C41 CONECT O42 1 C41 CONECT C41 3 O41 O42 C42 CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C47 H46 H46A CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C47 C49 H48 H48A CONECT C49 4 C48 C4A H49 H49A CONECT C4A 4 C49 C4B H4A H4AA CONECT C4B 4 C4A H4B H4BA H4BB CONECT O51 2 C2' C51 CONECT O52 1 C51 CONECT C51 3 O51 O52 C52 CONECT C52 4 C51 C53 H52 H52A CONECT C53 4 C52 C54 H53 H53A CONECT C54 4 C53 C55 H54 H54A CONECT C55 4 C54 C56 H55 H55A CONECT C56 4 C55 C57 H56 H56A CONECT C57 4 C56 C58 H57 H57A CONECT C58 4 C57 C59 H58 H58A CONECT C59 4 C58 H59 H59A H59B CONECT CA 4 O3' CB HA HAA CONECT CB 4 CA OA CC HB CONECT OA 2 CB HOA CONECT CC 4 O13 CB HC HCA CONECT HO12 1 O12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HO4' 1 O4' CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H4BB 1 C4B CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H59B 1 C59 CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HOA 1 OA CONECT HC 1 CC CONECT HCA 1 CC CONECT H67 1 C32 CONECT H68 1 C33 END HET CN3 123 HETSYN CN3 CARDIOLIPIN HETNAM CN3 (2R,5S,11R,14R)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11- HETNAM 2 CN3 dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-p HETNAM 3 CN3 entaoxa-5,11-diphosphanonadec-1-yl undecanoate FORMUL CN3 C36 H68 O17 P2 RESIDUE CN5 93 CONECT P 4 O11 O12 O13 O14 CONECT O11 2 P C1 CONECT O12 2 P HO12 CONECT O13 2 P CC CONECT O14 1 P CONECT C1 4 O11 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O31 H3 H3A CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C3A H39 H39A CONECT C3A 4 C39 C3B H3AA H3AB CONECT C3B 4 C3A C3C H3B H3BA CONECT C3C 4 C3B C3D H3C H3CA CONECT C3D 4 C3C C3E H3D H3DA CONECT C3E 4 C3D C3F H3E H3EA CONECT C3F 4 C3E H3F H3FA H3FB CONECT P' 4 O1' O2' O3' O4' CONECT O1' 2 P' C1' CONECT O2' 1 P' CONECT O3' 2 P' CA CONECT O4' 2 P' HO4' CONECT C1' 4 O1' C2' H1' H1'A CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O41 H3' H3'A CONECT O41 2 C3' C41 CONECT O42 1 C41 CONECT C41 3 O41 O42 C42 CONECT C42 4 C41 H42 H42A H42B CONECT CA 4 O3' CB HA HAA CONECT CB 4 CA OA CC HB CONECT OA 2 CB HOA CONECT CC 4 O13 CB HC HCA CONECT HO12 1 O12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H3AA 1 C3A CONECT H3AB 1 C3A CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H3D 1 C3D CONECT H3DA 1 C3D CONECT H3E 1 C3E CONECT H3EA 1 C3E CONECT H3F 1 C3F CONECT H3FA 1 C3F CONECT H3FB 1 C3F CONECT HO4' 1 O4' CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HOA 1 OA CONECT HC 1 CC CONECT HCA 1 CC END HET CN5 93 HETSYN CN5 CARDIOLIPIN HETNAM CN5 (5S,11R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,1 HETNAM 2 CN5 2,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate FORMUL CN5 C26 H52 O13 P2 RESIDUE CN6 108 CONECT P 4 O11 O12 O13 O14 CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 2 P CC CONECT O14 2 P HO14 CONECT C1 4 O11 C2 H1 H1A CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H3 H3A CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H32 H57 CONECT C33 4 C32 H33 H33A H58 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT P' 4 O1' O2' O3' O4' CONECT O1' 2 P' C1' CONECT O2' 2 P' HO2' CONECT O3' 2 P' CA CONECT O4' 1 P' CONECT C1' 4 O1' C2' H1' H1'A CONECT C2' 4 C1' C3' O51 H2' CONECT C3' 4 C2' O41 H3' H3'A CONECT O41 2 C3' C41 CONECT O42 1 C41 CONECT C41 3 O41 O42 C42 CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C47 H46 H46A CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C47 C49 H48 H48A CONECT C49 4 C48 C4A H49 H49A CONECT C4A 4 C49 C4B H4A H4AA CONECT C4B 4 C4A H4B H4BA H4BB CONECT O51 2 C2' C51 CONECT O52 1 C51 CONECT C51 3 O51 O52 C52 CONECT C52 4 C51 C53 H52 H52A CONECT C53 4 C52 C54 H53 H53A CONECT C54 4 C53 H54 H54A H54B CONECT CA 4 O3' CB HA HAA CONECT CB 4 CA OA CC HB CONECT OA 2 CB HOA CONECT CC 4 O13 CB HC HCA CONECT HO14 1 O14 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H4BB 1 C4B CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HOA 1 OA CONECT HC 1 CC CONECT HCA 1 CC CONECT H57 1 C32 CONECT H58 1 C33 END HET CN6 108 HETNAM CN6 (2R,5R,11S,14R)-2-(butanoyloxy)-5,8,11-trihydroxy-5,11- HETNAM 2 CN6 dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-p HETNAM 3 CN6 entaoxa-5,11-diphosphanonadec-1-yl undecanoate FORMUL CN6 C31 H58 O17 P2 RESIDUE CN8 66 CONECT O5 1 C29 CONECT C29 3 O5 N8 C27 CONECT N8 3 C29 C30 H8 CONECT C30 4 N8 C31 H301 H302 CONECT C31 4 C30 H311 H312 H313 CONECT C27 4 C29 N7 C28 H27 CONECT N7 3 C27 C26 H7 CONECT C26 4 N7 C25 H261 H262 CONECT C28 4 C27 C25 H281 H282 CONECT C25 4 C26 C28 N6 H25 CONECT N6 3 C25 C16 H6 CONECT C16 3 N6 O4 C15 CONECT O4 1 C16 CONECT C15 4 C16 N5 C14 H15 CONECT N5 3 C15 C17 H5 CONECT C17 4 N5 H171 H172 H173 CONECT C14 4 C15 C12 H141 H142 CONECT C12 3 C14 N4 C13 CONECT N4 2 C12 N3 CONECT N3 2 N4 N2 CONECT C13 3 C12 N2 H13 CONECT N2 3 N3 C13 C11 CONECT C11 4 N2 C10 H111 H112 CONECT C10 4 C11 N1 H101 H102 CONECT N1 3 C10 C9 H1 CONECT C9 3 N1 O1 C4 CONECT O1 1 C9 CONECT C4 3 C9 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 S1 C6 CONECT S1 2 C1 HB CONECT C6 3 C1 C5 HC CONECT C5 3 C4 C6 HA CONECT H8 1 N8 CONECT H27 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H7 1 N7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H25 1 C25 CONECT H6 1 N6 CONECT H15 1 C15 CONECT H5 1 N5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H1 1 N1 CONECT H3 1 C3 CONECT HA 1 C5 CONECT H2 1 C2 CONECT HB 1 S1 CONECT HC 1 C6 END HET CN8 66 HETNAM CN8 (4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)a HETNAM 2 CN8 mino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-pr HETNAM 3 CN8 olinamide FORMUL CN8 C22 H32 N8 O3 S1 RESIDUE CNA 74 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 2 PA H1 CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H2 H3 CONECT C4B 4 C5B O4B C3B H4 CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H5 CONECT O3B 2 C3B H6 CONECT C2B 4 C3B O2B C1B H7 CONECT O2B 2 C2B H8 CONECT C1B 4 O4B C2B N9A H9 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H10 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H11 H12 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H13 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN H14 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H15 H16 CONECT C4D 4 C5D C4' C3D H17 CONECT C4' 4 C4D C1D H18 H19 CONECT C3D 4 C4D O3D C2D H20 CONECT O3D 2 C3D H21 CONECT C2D 4 C3D O2D C1D H22 CONECT O2D 2 C2D H23 CONECT C1D 4 C4' C2D N1N H24 CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H25 CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H26 H27 CONECT C4N 3 C3N C5N H28 CONECT C5N 3 C4N C6N H29 CONECT C6N 3 N1N C5N H30 CONECT H1 1 O1A CONECT H2 1 C5B CONECT H3 1 C5B CONECT H4 1 C4B CONECT H5 1 C3B CONECT H6 1 O3B CONECT H7 1 C2B CONECT H8 1 O2B CONECT H9 1 C1B CONECT H10 1 C8A CONECT H11 1 N6A CONECT H12 1 N6A CONECT H13 1 C2A CONECT H14 1 O2N CONECT H15 1 C5D CONECT H16 1 C5D CONECT H17 1 C4D CONECT H18 1 C4' CONECT H19 1 C4' CONECT H20 1 C3D CONECT H21 1 O3D CONECT H22 1 C2D CONECT H23 1 O2D CONECT H24 1 C1D CONECT H25 1 C2N CONECT H26 1 N7N CONECT H27 1 N7N CONECT H28 1 C4N CONECT H29 1 C5N CONECT H30 1 C6N END HET CNA 74 HETNAM CNA CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL CNA C22 H30 N7 O13 P2 1+ RESIDUE CNB 22 CONECT FE1 4 O13 O12 O1A O1B CONECT O3A 2 FE3 H3A CONECT O3B 2 FE3 H3B CONECT O3U 2 FE3 H3U CONECT O23 2 FE2 FE3 CONECT O13 2 FE1 FE3 CONECT O12 2 FE1 FE2 CONECT O1A 2 FE1 H1A CONECT O1B 2 FE1 H1B CONECT O2A 2 FE2 H2A CONECT O2B 2 FE2 H2B CONECT O2U 2 FE2 H2U CONECT H3A 1 O3A CONECT H3B 1 O3B CONECT H3U 1 O3U CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H2U 1 O2U END HET CNB 22 HETNAM CNB OXO-IRON CLUSTER 1 FORMUL CNB Fe3 H8 O11 RESIDUE CNC 181 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 3 N24 C1 C18 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P HOP5 CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R HOR7 CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R HOR8 CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B C5M C6B CONECT C5M 4 C5B HM51 HM52 HM53 CONECT C6B 3 C5B C6M C7B CONECT C6M 4 C6B HM61 HM62 HM63 CONECT C7B 3 C8B C6B H7B CONECT N1A 1 C1A CONECT C1A 2 CO N1A CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT HOP5 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT HOR7 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HOR8 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT HM61 1 C6M CONECT HM62 1 C6M CONECT HM63 1 C6M CONECT H7B 1 C7B END HET CNC 181 HETNAM CNC CO-CYANOCOBALAMIN FORMUL CNC C63 H88 Co1 N14 O14 P1 1+ RESIDUE CND 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D C1N H1D CONECT C1N 3 C1D C2N C6N CONECT C2N 3 C1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N N5N H4N CONECT N5N 3 C4N C6N H5N CONECT C6N 3 C1N N5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 N5N CONECT H6N 1 C6N END HET CND 71 HETNAM CND 5-BETA-D-RIBOFURANOSYLNICOTINAMIDE ADENINE DINUCLEOTIDE FORMUL CND C21 H27 N7 O14 P2 RESIDUE CNE 80 CONECT C24 3 C25 C23 H24 CONECT C25 3 C24 C20 O8 CONECT C20 3 C25 C21 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C24 C22 H23 CONECT C26 3 C22 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 O7 O6 CONECT O7 2 C28 C29 CONECT O6 1 C28 CONECT C29 4 O7 H291 H292 H293 CONECT O8 2 C25 C30 CONECT C30 4 O8 C31 H301 H302 CONECT C31 4 C30 H311 H312 H313 CONECT C19 4 C20 C18 H191 H192 CONECT C18 3 C19 N2 O5 CONECT N2 3 C18 C14 HN2 CONECT O5 1 C18 CONECT C14 4 N2 C13 C15 H14 CONECT C13 3 C14 O4 N1 CONECT C15 4 C14 C17 C16 H15 CONECT C17 4 C15 H171 H172 H173 CONECT C16 4 C15 H161 H162 H163 CONECT O4 1 C13 CONECT N1 3 C13 C10 HN1 CONECT C10 4 N1 C9 C11 H10 CONECT C9 3 C10 C8 O1 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O2 O3 CONECT O2 2 C12 HO2 CONECT O3 1 C12 CONECT C8 4 C9 S1 H81 H82 CONECT O1 1 C9 CONECT S1 2 C8 C7 CONECT C7 4 S1 C6 H71 H72 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 F1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 CL1 CONECT F1 1 C5 CONECT CL1 1 C1 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO2 1 O2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET CNE 80 HETNAM CNE (3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ET HETNAM 2 CNE HOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)- HETNAM 3 CNE D-VALYL]AMINO}-4-OXOPENTANOIC ACID FORMUL CNE C31 H36 Cl1 F1 N2 O8 S1 RESIDUE CNF 24 CONECT OU 3 FE1 FE2 FE3 CONECT O3A 2 FE3 H3A CONECT O3B 2 FE3 H3B CONECT O3U 2 FE3 H3U CONECT O23 2 FE2 FE3 CONECT O13 2 FE3 H13 CONECT O12 2 FE1 FE2 CONECT O1A 2 FE1 H1A CONECT O1B 2 FE1 H1B CONECT O1U 2 FE1 H1U CONECT O2A 2 FE2 H2A CONECT O2B 2 FE2 H2B CONECT H3A 1 O3A CONECT H3B 1 O3B CONECT H3U 1 O3U CONECT H13 1 O13 CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H1U 1 O1U CONECT H2A 1 O2A CONECT H2B 1 O2B END HET CNF 24 HETNAM CNF OXO-IRON CLUSTER 3 FORMUL CNF Fe3 H9 O12 RESIDUE CNG 32 CONECT C14 3 O32 C5 OXT CONECT O32 1 C14 CONECT C5 4 C14 N21 H5 H5A CONECT N21 3 C5 C49 HN21 CONECT C49 4 N21 C48 C42 H49 CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C45 H46 H46A CONECT C45 4 C46 C44 H45 H45A CONECT C44 4 C45 C43 H44 H44A CONECT C43 4 C44 C42 H43 H43A CONECT C42 4 C49 C43 H42 H42A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN21 1 N21 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET CNG 32 HETNAM CNG N-cyclooctylglycine FORMUL CNG C10 H19 N1 O2 RESIDUE CNH 13 CONECT C1 4 C2 C3 C4 O6 CONECT C2 4 C1 HC21 HC22 HC23 CONECT C3 4 C1 HC31 HC32 HC33 CONECT C4 2 C1 N5 CONECT O6 2 C1 HO6 CONECT N5 1 C4 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC23 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT HO6 1 O6 END HET CNH 13 HETSYN CNH ACETONE CYANOHYDRIN HETNAM CNH 2-HYDROXY-2-METHYLPROPANENITRILE FORMUL CNH C4 H7 N1 O1 RESIDUE CNI 19 CONECT C1 3 C2 O1 N1 CONECT C2 3 C1 O2 N2 CONECT C3 3 C4 C5 N1 CONECT C4 3 C3 C6 N2 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C7 C CONECT O1 1 C1 CONECT O2 1 C2 CONECT N2 2 C2 C4 CONECT N1 2 C1 C3 CONECT C7 3 C5 C8 N3 CONECT N3 3 C7 O3 O5 CONECT O3 1 N3 CONECT O5 1 N3 CONECT C 2 C8 N17 CONECT N17 1 C CONECT H5 1 C5 CONECT H6 1 C6 END HET CNI 19 HETNAM CNI 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile FORMUL CNI C9 H2 N4 O4 RESIDUE CNL 29 CONECT C1 4 C2 C6 C7 O CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C8 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 H71 H72 H73 CONECT C8 4 C4 C9 C10 O CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT O 2 C1 C8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CNL 29 HETSYN CNL 1,8-CINEOLE HETNAM CNL 1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE FORMUL CNL C10 H18 O1 RESIDUE CNM 9 CONECT C1 3 O1 N1 C2 CONECT O1 1 C1 CONECT N1 3 C1 HN1 HN2 CONECT C2 4 C1 H21 H22 H23 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET CNM 9 HETNAM CNM ACETAMIDE FORMUL CNM C2 H5 N1 O1 RESIDUE CNN 5 CONECT N1 3 C HN11 HN12 CONECT C 2 N1 N2 CONECT N2 1 C CONECT HN11 1 N1 CONECT HN12 1 N1 END HET CNN 5 HETNAM CNN CYANAMIDE FORMUL CNN C1 H2 N2 RESIDUE CNO 72 CONECT C1 3 O2 O3 C4 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C4 4 C1 C5 C6 O7 CONECT C5 4 C4 HC51 HC52 H53C CONECT C6 4 C4 HC61 HC62 HC63 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C11 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C13 H10C CONECT C11 3 C8 C12 H11C CONECT C12 3 C11 C13 H12C CONECT C13 3 C10 C12 C14 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 H17N CONECT C18 3 N17 C19 C20 CONECT C19 3 C18 C23 H19C CONECT C20 3 C18 C21 H20C CONECT C21 3 C20 C22 H21C CONECT C22 3 C21 C23 H22C CONECT C23 3 C19 C22 N24 CONECT N24 3 C23 C25 H24N CONECT C25 3 N24 O26 C27 CONECT O26 1 C25 CONECT C27 4 C25 C28 H271 H272 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H29C CONECT C30 3 C29 C33 H30C CONECT C31 3 C28 C32 H31C CONECT C32 3 C31 C33 H32C CONECT C33 3 C30 C32 O34 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 C37 C38 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 3 C35 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 H40O CONECT HO2 1 O2 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT H53C 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC9 1 C9 CONECT H10C 1 C10 CONECT H11C 1 C11 CONECT H12C 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17N 1 N17 CONECT H19C 1 C19 CONECT H20C 1 C20 CONECT H21C 1 C21 CONECT H22C 1 C22 CONECT H24N 1 N24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29C 1 C29 CONECT H30C 1 C30 CONECT H31C 1 C31 CONECT H32C 1 C32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H40O 1 O40 END HET CNO 72 HETNAM CNO 2-{4-[(3{2-[4-(1-CARBOXY-1-METHYL-ETHOXY)-PHENYL]-ACETY HETNAM 2 CNO LAMINO}-PHENYLCARBAMOYL)-METHYL]-PHENOXY}-2-METHYL-PROP HETNAM 3 CNO IONIC ACID FORMUL CNO C30 H32 N2 O8 RESIDUE CNP 46 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT C2 4 C1 C12 C3 O6 CONECT C12 4 C2 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 H141 H142 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT HO1B 1 O1B CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 END HET CNP 46 HETNAM CNP 2-PROPENYL-N-ACETYL-NEURAMIC ACID FORMUL CNP C14 H23 N1 O8 RESIDUE CNQ 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT N7 2 C3 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 N10 C14 CONECT N10 2 C4 C9 CONECT C11 3 C5 N12 O13 CONECT N12 3 C11 H121 H122 CONECT O13 1 C11 CONECT C14 3 C9 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 CL24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT CL24 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 END HET CNQ 30 HETSYN CNQ 2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE HETNAM CNQ 3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE FORMUL CNQ C15 H10 Cl1 N3 O1 RESIDUE CNR 11 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 CL H2 CONECT C3 4 C2 H31 H32 H33 CONECT CL 1 C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1B 1 O1B END HET CNR 11 HETSYN CNR 2-MONOCHLOROPRAPANATE HETNAM CNR (2S)-2-CHLOROPROPANOIC ACID FORMUL CNR C3 H5 Cl1 O2 RESIDUE CNS 74 CONECT C24 4 C23 H241 H242 H243 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 O2 H91 H92 CONECT O2 2 C9 C8 CONECT C8 3 O2 C7 O1 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT O1 1 C8 CONECT C3 4 C4 C2 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C6 C4 H51 H52 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET CNS 74 HETNAM CNS HEXADECYL OCTANOATE FORMUL CNS C24 H48 O2 RESIDUE CNT 27 CONECT N 3 CM CA H CONECT CM 4 N HMC1 HMC2 HMC3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD2 CE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CL CZ CONECT CL 1 CE2 CONECT CZ 3 CE2 OH CD1 CONECT OH 2 CZ HH CONECT CD1 3 CZ CE1 HD1 CONECT CE1 3 CG CD1 HE1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD2 1 CD2 CONECT HH 1 OH CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HXT 1 OXT END HET CNT 27 HETSYN CNT N-METHYL-3-CHLORO-TYROSINE HETNAM CNT N-METHYL-META-CHLORO-TYROSINE FORMUL CNT C10 H12 Cl1 N1 O3 RESIDUE CNU 35 CONECT O1P 1 P CONECT P 4 O1P O2P O3P O5' CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C52 CONECT C52 2 C5 N53 CONECT N53 1 C52 CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 END HET CNU 35 HETSYN CNU 5-cyano-UMP; 5-cyanouridine 5'-(dihydrogen phosphate) HETNAM CNU 5-CYANO-URIDINE-5'-MONOPHOSPHATE FORMUL CNU C10 H12 N3 O9 P1 RESIDUE CNV 9 CONECT NAB 1 CAC CONECT CAC 2 NAB CAD CONECT CAD 4 CAC CAA HAD HXT CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HXT 1 CAD END HET CNV 9 HETNAM CNV propanenitrile FORMUL CNV C3 H5 N1 RESIDUE CNW 35 CONECT NAX 3 CBC HAX1 HAX2 CONECT CBC 3 NAX OAD CBF CONECT OAD 1 CBC CONECT CBF 3 CBC CAQ CBG CONECT CAQ 3 CBF CBH HAQ CONECT CBG 3 CBF OAE OBB CONECT OAE 1 CBG CONECT OBB 2 CBG CBI CONECT CBI 3 OBB CAP CBH CONECT CAP 3 CBI CBE HAP CONECT CBH 3 CAQ CBI CAN CONECT CAN 3 CBH CAM HAN CONECT CAM 3 CAN CBE HAM CONECT CBE 3 CAP CAM NBP CONECT NBP 3 CBE CAS CAR CONECT CAS 4 NBP CAB HAS1 HAS2 CONECT CAB 4 CAS HAB1 HAB2 HAB3 CONECT CAR 4 NBP CAA HAR1 HAR2 CONECT CAA 4 CAR HAA1 HAA2 HAA3 CONECT HAX1 1 NAX CONECT HAX2 1 NAX CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET CNW 35 HETNAM CNW 7-diethylamino-2-oxo-chromene-3-carboxamide FORMUL CNW C14 H16 N2 O3 RESIDUE CNX 21 CONECT N1 1 C1 CONECT C1 2 N1 C2 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 H7 H7A H7B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET CNX 21 HETSYN CNX 1-cyanohexane HETNAM CNX heptanenitrile FORMUL CNX C7 H13 N1 RESIDUE CNY 85 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 C53 H1 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 H2 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H3 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 N61 H611 H612 CONECT N61 3 C61 H11A H12A CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 H4 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 H5 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 C14 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C53 4 N21 C43 H531 H532 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 H241 H242 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 H6 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 H7 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H641 H642 CONECT N64 3 C64 H21A H22 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H1 1 N21 CONECT H31 1 C31 CONECT H2 1 O31 CONECT H41 1 C41 CONECT H3 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H11A 1 N61 CONECT H12A 1 N61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H4 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H5 1 O23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H34 1 C34 CONECT H6 1 O34 CONECT H44 1 C44 CONECT H7 1 O44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H21A 1 N64 CONECT H22 1 N64 END HET CNY 85 HETSYN CNY CYCLIC NEOMYCIN HETNAM CNY 13,15-DIAMINO-2-(AMINOMETHYL)-3,4,9,12-TETRAHYDROXYHEXA HETNAM 2 CNY DECAHYDRO-2H-7,10-EPOXYPYRANO[2,3-B][1,10,4]BENZODIOXAZ HETNAM 3 CNY ACYCLODODECIN-8-YL 2,6-DIAMINO-2,6-DIDEOXYHEXOPYRANOSID HETNAM 4 CNY E FORMUL CNY C23 H44 N6 O12 RESIDUE CO 1 END HET CO 1 HETNAM CO COBALT (II) ION FORMUL CO Co1 2+ RESIDUE CO1 73 CONECT O24 2 C22 H24 CONECT C22 4 O24 C18 C19 H22 CONECT C18 4 C22 C14 H181 H182 CONECT C14 3 C18 C9 C7 CONECT C9 3 C14 C4 H9 CONECT C4 4 C9 C1 H41 H42 CONECT C1 4 C4 C3 C2 H1 CONECT C3 4 C1 C8 C7 H3 CONECT C8 4 C3 C11 H81 H82 CONECT C11 4 C8 C5 H111 H112 CONECT C5 4 C11 C12 C10 C2 CONECT C12 4 C5 H121 H122 H123 CONECT C10 4 C5 C13 C17 H10 CONECT C13 4 C10 C6 H131 H132 CONECT C6 4 C13 C2 H61 H62 CONECT C2 4 C1 C5 C6 H2 CONECT C17 4 C10 C21 C20 H17 CONECT C21 4 C17 H211 H212 H213 CONECT C20 4 C17 C23 H201 H202 CONECT C23 4 C20 C25 H231 H232 CONECT C25 4 C23 O27 C26 H25 CONECT O27 2 C25 C26 CONECT C26 4 C25 O27 C28 C29 CONECT C28 4 C26 H281 H282 H283 CONECT C29 4 C26 H291 H292 H293 CONECT C7 4 C14 C3 C16 C15 CONECT C16 4 C7 H161 H162 H163 CONECT C15 4 C7 C19 H151 H152 CONECT C19 4 C22 C15 H191 H192 CONECT H24 1 O24 CONECT H22 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H9 1 C9 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 END HET CO1 73 HETSYN CO1 24,25(S)-EPOXYCHOLESTEROL HETNAM CO1 17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DI HETNAM 2 CO1 METHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYD HETNAM 3 CO1 RO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL FORMUL CO1 C27 H44 O2 RESIDUE CO2 3 CONECT C 2 O1 O2 CONECT O1 1 C CONECT O2 1 C END HET CO2 3 HETNAM CO2 CARBON DIOXIDE FORMUL CO2 C1 O2 RESIDUE CO3 4 CONECT C 3 O1 O2 O3 CONECT O1 1 C CONECT O2 1 C CONECT O3 1 C END HET CO3 4 HETNAM CO3 CARBONATE ION FORMUL CO3 C1 O3 2- RESIDUE CO4 52 CONECT N2' 3 C2D H2'1 H2'2 CONECT C2D 3 N2' N3' N1' CONECT N3' 2 C2D C4D CONECT C4D 3 N3' N4' C4A CONECT N4' 3 C4D H4'1 H4'2 CONECT C4A 3 C4D C5D C8A CONECT C5D 3 C4A C6D C51 CONECT C6D 3 C5D C7' C8' CONECT C7' 3 C6D N8' H7' CONECT N8' 2 C7' C8A CONECT C8A 3 C4A N8' N1' CONECT N1' 2 C2D C8A CONECT C8' 4 C6D N9' H8'1 H8'2 CONECT N9' 3 C8' C1' C9' CONECT C1' 3 N9' C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' O5' C4' CONECT O5' 2 C5' C5B CONECT C5B 4 O5' H5B1 H5B2 H5B3 CONECT C4' 3 C5' O4' C3' CONECT O4' 2 C4' C4B CONECT C4B 4 O4' H4B1 H4B2 H4B3 CONECT C3' 3 C4' O3' C2' CONECT O3' 2 C3' C3B CONECT C3B 4 O3' H3B1 H3B2 H3B3 CONECT C2' 3 C1' C3' H2' CONECT C9' 4 N9' H9'1 H9'2 H9'3 CONECT C51 4 C5D H511 H512 H513 CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H7' 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H6' 1 C6' CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4B3 1 C4B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3B3 1 C3B CONECT H2' 1 C2' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 END HET CO4 52 HETNAM CO4 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILI HETNAM 2 CO4 NO)METHYL]PYRIDO[2,3-D]PYRIMIDINE FORMUL CO4 C19 H24 N6 O3 RESIDUE CO5 16 CONECT O1 3 CO HO11 HO12 CONECT O2 3 CO HO21 HO22 CONECT O3 3 CO HO31 HO32 CONECT O4 3 CO HO41 HO42 CONECT O5 3 CO HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET CO5 16 HETNAM CO5 COBALT ION,5 WATERS COORDINATED FORMUL CO5 Co1 H10 O5 3+ RESIDUE CO6 95 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN61 HN62 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1' CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H1 CONECT C3B 4 C2B O3B C4B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HO8 CONECT O9A 2 P3B HO9 CONECT C4B 4 C3B O4B C5B H4' CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP H3 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT O1 1 C1 CONECT C1 3 S1P O1 C3 CONECT C2 4 C3 H11 H12 H13 CONECT C3 4 C1 C2 C4 H4 CONECT C4 4 C3 H41 H42 H43 CONECT H2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H1 1 O2B CONECT H3' 1 C3B CONECT HO8 1 O8A CONECT HO9 1 O9A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO2 1 O2A CONECT HO5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT H3 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H4 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET CO6 95 HETSYN CO6 IB-CO6 HETNAM CO6 ISOBUTYRYL-COENZYME A FORMUL CO6 C25 H42 N7 O17 P3 S1 RESIDUE CO7 93 CONECT O1 1 C1 CONECT C1 3 O1 C2 S1 CONECT C2 3 C1 C3 HA2 CONECT C3 3 C2 C4 HA3 CONECT C4 4 C3 HA4 HA4A HA4B CONECT S1 2 C1 C5 CONECT C5 4 S1 C6 HP1 HP1A CONECT C6 4 C5 N1 HP2 HP2A CONECT N1 3 C6 C7 H39 CONECT C7 3 N1 O2 C8 CONECT O2 1 C7 CONECT C8 4 C7 C9 HP4 HP4A CONECT C9 4 C8 N2 HP5 HP5A CONECT N2 3 C9 C10 H40 CONECT C10 3 N2 O3 C11 CONECT O3 1 C10 CONECT C11 4 C10 O4 C12 HP7 CONECT O4 2 C11 HOP3 CONECT C12 4 C11 C13 C14 C15 CONECT C13 4 C12 HP8 HP8A HP8B CONECT C14 4 C12 HP9 HP9A HP9B CONECT C15 4 C12 O5 HPB HPBA CONECT O5 2 C15 P1 CONECT P1 4 O5 O6 O7 O8 CONECT O6 1 P1 CONECT O7 2 P1 HO22 CONECT O8 2 P1 P2 CONECT P2 4 O8 O9 O10 O11 CONECT O9 1 P2 CONECT O10 2 P2 HO12 CONECT O11 2 P2 C16 CONECT C16 4 O11 C17 H5' H5'A CONECT C17 4 C16 C18 O17 H4' CONECT C18 4 C17 O12 C19 H3' CONECT O12 2 C18 HO3' CONECT C19 4 C18 O13 C20 H2' CONECT O13 2 C19 P3 CONECT P3 4 O13 O14 O15 O16 CONECT O14 2 P3 HO33 CONECT O15 1 P3 CONECT O16 2 P3 HO31 CONECT O17 2 C17 C20 CONECT C20 4 C19 O17 N3 H1' CONECT N3 3 C20 C21 C23 CONECT C21 3 N3 N4 C24 CONECT N4 2 C21 C22 CONECT C22 3 N4 N6 H2 CONECT C23 3 N3 N5 H8 CONECT N5 2 C23 C24 CONECT C24 3 C21 N5 C25 CONECT C25 3 C24 N6 N7 CONECT N6 2 C22 C25 CONECT N7 3 C25 HN6 HN6A CONECT HA2 1 C2 CONECT HA3 1 C3 CONECT HA4 1 C4 CONECT HA4A 1 C4 CONECT HA4B 1 C4 CONECT HP1 1 C5 CONECT HP1A 1 C5 CONECT HP2 1 C6 CONECT HP2A 1 C6 CONECT HP4 1 C8 CONECT HP4A 1 C8 CONECT HP5 1 C9 CONECT HP5A 1 C9 CONECT HP7 1 C11 CONECT HOP3 1 O4 CONECT HP8 1 C13 CONECT HP8A 1 C13 CONECT HP8B 1 C13 CONECT HP9 1 C14 CONECT HP9A 1 C14 CONECT HP9B 1 C14 CONECT HPB 1 C15 CONECT HPBA 1 C15 CONECT HO22 1 O7 CONECT HO12 1 O10 CONECT H5' 1 C16 CONECT H5'A 1 C16 CONECT H4' 1 C17 CONECT H3' 1 C18 CONECT HO3' 1 O12 CONECT H2' 1 C19 CONECT HO33 1 O14 CONECT HO31 1 O16 CONECT H1' 1 C20 CONECT H2 1 C22 CONECT H8 1 C23 CONECT HN6 1 N7 CONECT HN6A 1 N7 CONECT H39 1 N1 CONECT H40 1 N2 END HET CO7 93 HETNAM CO7 S-{(9R,13R,15S)-17-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9 HETNAM 2 CO7 -yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-9, HETNAM 3 CO7 13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo HETNAM 4 CO7 -12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl HETNAM 5 CO7 }(2E)-but-2-enethioate FORMUL CO7 C25 H40 N7 O17 P3 S1 RESIDUE CO8 107 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1' CONECT C1' 3 S1P O1' C2' CONECT O1' 1 C1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET CO8 107 HETNAM CO8 OCTANOYL-COENZYME A FORMUL CO8 C29 H50 N7 O17 P3 S1 RESIDUE CO9 57 CONECT C1 4 C2 H11A H12 H13 CONECT N1 3 C2 HN11 HN12 CONECT O1 1 C5 CONECT C2 4 C1 N1 C3 H2 CONECT N2 2 C3 C4 CONECT O2 1 C10 CONECT C3 3 C2 N2 O5 CONECT N3 3 C5 C6 C9 CONECT O3 2 C21 HO3 CONECT C4 3 N2 C5 C22 CONECT N4 3 C10 C11 HN4 CONECT O4 1 C21 CONECT C5 3 O1 N3 C4 CONECT N5 3 C14 C15 HN5 CONECT O5 2 C3 C22 CONECT C6 4 N3 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 N3 C8 C10 H9 CONECT C10 3 O2 N4 C9 CONECT C11 4 N4 C12 C21 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C20 CONECT C14 3 N5 C13 H14 CONECT C15 3 N5 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C13 C15 C19 CONECT C21 3 O3 O4 C11 CONECT C22 3 C4 O5 H22 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 END HET CO9 57 HETNAM CO9 1-({2-[(1S)-1-AMINOETHYL]-1,3-OXAZOL-4-YL}CARBONYL)-L-P HETNAM 2 CO9 ROLYL-L-TRYPTOPHAN FORMUL CO9 C22 H25 N5 O5 RESIDUE COA 84 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P HS1 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HS1 1 S1P END HET COA 84 HETNAM COA COENZYME A FORMUL COA C21 H36 N7 O16 P3 S1 RESIDUE COB 183 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 3 N24 C1 C18 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P HOP5 CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R HOR7 CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R HOR8 CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B C5M C6B CONECT C5M 4 C5B HM51 HM52 HM53 CONECT C6B 3 C5B C6M C7B CONECT C6M 4 C6B HM61 HM62 HM63 CONECT C7B 3 C8B C6B H7B CONECT C1A 4 CO H1A1 H1A2 H1A3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT HOP5 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT HOR7 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HOR8 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT HM61 1 C6M CONECT HM62 1 C6M CONECT HM63 1 C6M CONECT H7B 1 C7B CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1A3 1 C1A END HET COB 183 HETNAM COB CO-METHYLCOBALAMIN FORMUL COB C63 H91 Co1 N13 O14 P1 1+ RESIDUE COC 43 CONECT C1 4 O5 H2 H3 H4 CONECT O5 2 C1 C6 CONECT C6 3 O5 O7 C8 CONECT O7 1 C6 CONECT C8 4 C6 C10 C29 H9 CONECT C10 4 C8 N12 C18 H11 CONECT N12 3 C10 C14 C24 CONECT C14 4 N12 H15 H16 H17 CONECT C18 4 C10 C21 H19 H20 CONECT C21 4 C18 C24 H22 H23 CONECT C24 4 N12 C21 C26 H25 CONECT C26 4 C24 C29 H27 H28 CONECT C29 4 C8 C26 O1 H30 CONECT O1 2 C29 C2 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C13 CONECT C5 3 C4 C7 H6 CONECT C7 3 C5 C9 H8 CONECT C9 3 C7 C11 H10 CONECT C11 3 C9 C13 H12 CONECT C13 3 C4 C11 H14 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H9 1 C8 CONECT H11 1 C10 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H25 1 C24 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H30 1 C29 CONECT H6 1 C5 CONECT H8 1 C7 CONECT H10 1 C9 CONECT H12 1 C11 CONECT H14 1 C13 END HET COC 43 HETNAM COC COCAINE FORMUL COC C17 H21 N1 O4 RESIDUE COD 79 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N10 CONECT C5 3 C4 C6 N8 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 HN71 HN72 CONECT N8 2 C5 C9 CONECT C9 3 N8 N10 HC9 CONECT N10 3 C4 C9 C11 CONECT C11 4 N10 C12 O17 HC11 CONECT C12 4 C11 O13 C14 HC12 CONECT O13 2 C12 HO13 CONECT C14 4 C12 O15 C16 HC14 CONECT O15 2 C14 HO15 CONECT C16 4 C14 O17 C18 HC16 CONECT O17 2 C11 C16 CONECT C18 4 C16 O19 H181 H182 CONECT O19 2 C18 P20 CONECT P20 4 O19 O21 O22 O23 CONECT O21 2 P20 HO21 CONECT O22 1 P20 CONECT O23 2 P20 P24 CONECT P24 4 O23 O25 O26 O27 CONECT O25 2 P24 HO25 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 HC32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 S44 H431 H432 CONECT S44 2 C43 HS44 CONECT HC2 1 C2 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC9 1 C9 CONECT HC11 1 C11 CONECT HC12 1 C12 CONECT HO13 1 O13 CONECT HC14 1 C14 CONECT HO15 1 O15 CONECT HC16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO21 1 O21 CONECT HO25 1 O25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HC32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HN41 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HS44 1 S44 END HET COD 79 HETNAM COD DEPHOSPHO COENZYME A FORMUL COD C21 H35 N7 O13 P2 S1 RESIDUE COE 54 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN41 HN42 CONECT C4A 3 C4 C6 C8A CONECT C6 3 C4A C7 C9 CONECT C7 3 C6 O8 H7 CONECT O8 2 C7 C8A CONECT C8A 3 N1 C4A O8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C10 C14 CONECT C10 4 N10 H101 H102 H103 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET COE 54 HETNAM COE FURO[2,3D]PYRIMIDINE ANTIFOLATE FORMUL COE C20 H22 N6 O6 RESIDUE COF 92 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1I CONECT C1I 4 S1P C2I HI11 HI12 CONECT C2I 3 C1I O1I C3I CONECT O1I 1 C2I CONECT C3I 4 C2I F1I F2I F3I CONECT F1I 1 C3I CONECT F2I 1 C3I CONECT F3I 1 C3I CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HI11 1 C1I CONECT HI12 1 C1I END HET COF 92 HETNAM COF TRIFLUOROACETONYL COENZYME A FORMUL COF C24 H37 F3 N7 O17 P3 S1 RESIDUE COG 46 CONECT C2B 3 N1' N2' N3' CONECT C4B 3 C4A N3' N4' CONECT C4A 3 C4B C5B C8A CONECT C5B 3 C4A C6B H5' CONECT C6B 3 C5B C7B N6' CONECT C7B 3 C6B C8' H7' CONECT C8A 3 C4A N1' C8' CONECT C21 4 O2' H211 H212 H213 CONECT C7' 4 C1' N6' H7'1 H7'2 CONECT C61 4 N6' H611 H612 H613 CONECT C1' 3 C7' C2' C6' CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' O5' CONECT C51 4 O5' H511 H512 H513 CONECT C6' 3 C1' C5' H6' CONECT N1' 2 C2B C8A CONECT N2' 3 C2B HN21 HN22 CONECT N3' 2 C2B C4B CONECT N4' 3 C4B HN41 HN42 CONECT C8' 3 C7B C8A H8' CONECT O2' 2 C21 C2' CONECT O5' 2 C5' C51 CONECT N6' 3 C6B C7' C61 CONECT H5' 1 C5B CONECT H7' 1 C7B CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H6' 1 C6' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT H8' 1 C8' END HET COG 46 HETNAM COG 2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLAMINO] HETNAM 2 COG QUINAZOLINE FORMUL COG C18 H21 N5 O2 RESIDUE COH 75 CONECT CO 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 CO C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 CO C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 CO C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 CO C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET COH 75 HETNAM COH PROTOPORPHYRIN IX CONTAINING CO FORMUL COH C34 H32 Co1 N4 O4 RESIDUE COI 19 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET COI 19 HETSYN COI alpha-ketoisocaproic acid HETNAM COI 2-OXO-4-METHYLPENTANOIC ACID FORMUL COI C6 H10 O3 RESIDUE COJ 123 CONECT O44 1 C43 CONECT C13 4 C48 C14 C12 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 O52 CONECT O51 1 C50 CONECT O52 2 C50 H52 CONECT C14 3 C13 C15 N23 CONECT C43 3 O44 O45 C42 CONECT O45 2 C43 H45 CONECT C9 3 C10 N22 C8 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N23 CONECT C12 4 C13 C11 C46 C47 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C18 4 C60 C19 C17 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 O62 CONECT O63 2 C61 H63 CONECT O62 1 C61 CONECT C19 4 C18 N24 C1 H19 CONECT O58 1 C57 CONECT C15 3 C14 C16 C64 CONECT O59 2 C57 H59 CONECT C16 3 C15 C17 N24 CONECT C17 4 C18 C16 C54 C55 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 O58 O59 C56 CONECT C42 4 C43 C41 H421 H422 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C27 C2 H261 H262 CONECT C27 3 C26 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 H29 CONECT C3 4 C30 C2 C4 H31 CONECT C30 4 C3 C31 H301 H302 CONECT C2 4 C25 C26 C3 C1 CONECT C64 4 C15 H641 H642 H643 CONECT N21 3 C1 C4 H21 CONECT N22 2 C9 C6 CONECT N23 2 C14 C11 CONECT N24 2 C19 C16 CONECT C1 4 C19 C2 N21 C20 CONECT C20 4 C1 H201 H202 H203 CONECT C31 4 C30 C32 H311 H312 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C38 C7 H371 H372 CONECT C38 3 C37 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 H40 CONECT C8 4 C9 C41 C7 H8 CONECT C41 4 C42 C8 H411 H412 CONECT C7 4 C36 C37 C8 C6 CONECT C32 3 C31 O34 O33 CONECT O34 2 C32 H34 CONECT O33 1 C32 CONECT C4 3 C3 N21 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C7 C5 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H52 1 O52 CONECT H45 1 O45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H63 1 O63 CONECT H19 1 C19 CONECT H59 1 O59 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 O29 CONECT H31 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT H21 1 N21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 O40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H34 1 O34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET COJ 123 HETNAM COJ HYDROGENOBYRINIC ACID FORMUL COJ C45 H60 N4 O14 RESIDUE COK 92 CONECT N6A 3 C6A HN61 HN62 CONECT C6A 3 N6A N1A C5A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C6A C4A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A O4B C2B H1' CONECT O4B 2 C1B C4B CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H3 CONECT C3B 4 C2B O3B C4B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O8A O9A O7A CONECT O8A 1 P3B CONECT O9A 2 P3B HO9 CONECT O7A 2 P3B HO7 CONECT C4B 4 O4B C3B C5B H4' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H121 H122 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P S49 CONECT S49 2 S1P C50 CONECT C50 4 S49 C51 H501 H502 CONECT C51 4 C50 O52 H511 H512 CONECT O52 2 C51 H52 CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2 1 C2A CONECT H8 1 C8A CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H3 1 O2B CONECT H3' 1 C3B CONECT HO9 1 O9A CONECT HO7 1 O7A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO2 1 O2A CONECT HO5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT H1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 O52 END HET COK 92 HETSYN COK S-(THIOETHYLHYDROXY)COENZYME A HETNAM COK [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(P HETNAM 2 COK HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY- HETNAM 3 COK 4-{[3-({2-[(2-HYDROXYETHYL)DITHIO]ETHYL}AMINO)-3-OXOPRO HETNAM 4 COK PYL]AMINO}-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHA HETNAM 5 COK TE FORMUL COK C23 H40 N7 O17 P3 S2 RESIDUE COL 27 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22A CONECT C3 3 C2 C4 S13 CONECT C4 3 C3 C5 C15 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 S1 C5 H61 H62 CONECT S13 2 C3 C14 CONECT C14 3 S13 C15 N19 CONECT C15 3 C4 C14 C16 CONECT C16 3 C15 O17 O18 CONECT O17 2 C16 H17 CONECT O18 1 C16 CONECT N19 3 C14 C20 H19 CONECT C20 3 N19 C21 O24 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 H22 CONECT O23 1 C21 CONECT O24 1 C20 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H17 1 O17 CONECT H19 1 N19 CONECT H22 1 O22 END HET COL 27 HETNAM COL 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]THIOPYRAN- HETNAM 2 COL 3-CARBOXYLIC ACID FORMUL COL C10 H9 N1 O5 S2 RESIDUE COM 13 CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 S2 H21 H22 CONECT S1 2 C1 HS1 CONECT S2 4 C2 O1S O2S O3S CONECT O1S 1 S2 CONECT O2S 1 S2 CONECT O3S 2 S2 HOS3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HS1 1 S1 CONECT HOS3 1 O3S END HET COM 13 HETNAM COM 1-THIOETHANESULFONIC ACID FORMUL COM C2 H6 O3 S2 RESIDUE CON 17 CONECT CO 4 N1 N2 N3 N4 CONECT N1 4 CO HN11 HN12 HN13 CONECT N2 4 CO HN21 HN22 HN23 CONECT N3 4 CO HN31 HN32 HN33 CONECT N4 4 CO HN41 HN42 HN43 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN23 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 END HET CON 17 HETNAM CON COBALT TETRAAMMINE ION FORMUL CON Co1 H12 N4 3+ RESIDUE COO 93 CONECT C13 4 C11 O1 C1 H13 CONECT C11 4 C13 C14 C12 C15 CONECT C14 4 C11 H141 H142 H143 CONECT C12 4 C11 O6A H121 H122 CONECT O6A 2 C12 P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 2 P2A H5A CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O2A O1A O5X CONECT O2A 1 P1A CONECT O1A 2 P1A H1A CONECT O5X 2 P1A C5X CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT C4X 4 C5X O4X C3X H4X CONECT O4X 2 C4X C1X CONECT C3X 4 C4X O3X C2X H3X CONECT O3X 2 C3X P3X CONECT P3X 4 O3X O9A O7A O8A CONECT O9A 1 P3X CONECT O7A 2 P3X H7A CONECT O8A 2 P3X H2 CONECT C2X 4 C3X O2X C1X H2X CONECT O2X 2 C2X H1 CONECT C1X 4 O4X C2X N9A H1X CONECT N9A 3 C1X C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A H6A1 H6A2 CONECT O1 2 C13 HO1 CONECT C1 3 C13 O2 N1 CONECT O2 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 H51 H52 CONECT C6 4 C5 S1 H61 H62 CONECT S1 2 C6 C7 CONECT C7 3 S1 O4 C8 CONECT O4 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C15 4 C11 H151 H152 H153 CONECT HO1 1 O1 CONECT H13 1 C13 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H5A 1 O5A CONECT H1A 1 O1A CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H4X 1 C4X CONECT H1X 1 C1X CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2X 1 C2X CONECT H1 1 O2X CONECT H3X 1 C3X CONECT H7A 1 O7A CONECT H2 1 O8A END HET COO 93 HETNAM COO CROTONYL COENZYME A FORMUL COO C25 H40 N7 O17 P3 S1 RESIDUE COP 69 CONECT C3 3 N4 N3 N2 CONECT C1 3 C10 N2 N1 CONECT C10 3 C1 C5 N9 CONECT C8 3 C7 C11 N9 CONECT C7 3 C8 N6 H7 CONECT C5 3 C10 N4 N6 CONECT C11 4 C8 N12 H111 H112 CONECT C13 3 C18 C14 N12 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 C19 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT C19 3 C16 N20 O19 CONECT C21 4 C24 C27 N20 H21 CONECT C24 3 C21 O24 O25 CONECT C27 4 C21 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N30 H291 H292 CONECT N4 2 C3 C5 CONECT N3 3 C3 HN31 HN32 CONECT N2 2 C3 C1 CONECT N1 3 C1 HN11 HN12 CONECT N9 2 C10 C8 CONECT N6 2 C7 C5 CONECT N12 3 C11 C13 HN2 CONECT N20 3 C19 C21 HN0 CONECT O19 1 C19 CONECT O24 1 C24 CONECT O25 2 C24 HO5 CONECT N30 3 C29 C31 HN3 CONECT C31 3 N30 O32 C33 CONECT O32 1 C31 CONECT C33 3 C31 C38 C34 CONECT C38 3 C33 C37 C39 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT C39 3 C38 O40 O41 CONECT O40 1 C39 CONECT O41 2 C39 HO1 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N12 CONECT HN0 1 N20 CONECT HO5 1 O25 CONECT HN3 1 N30 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT HO1 1 O41 END HET COP 69 HETSYN COP PT523 HETNAM COP N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AM HETNAM 2 COP INO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID FORMUL COP C27 H27 N9 O6 RESIDUE COQ 45 CONECT C2B 3 N1' N2' N3' CONECT C4B 3 C4A N3' N4' CONECT C4A 3 C4B C5B C8A CONECT C5B 3 C4A C6B H5' CONECT C6B 3 C5B C7' N9' CONECT C7' 3 C6B N8' H7' CONECT C8A 3 C4A N1' N8' CONECT C9' 4 C1' N9' H9'1 H9'2 CONECT C1' 3 C9' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' O3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' H6' CONECT C31 4 O3' H311 H312 H313 CONECT C51 4 O5' H511 H512 H513 CONECT CN' 4 N9' HCN1 HCN2 HCN3 CONECT N1' 2 C2B C8A CONECT N2' 3 C2B HN21 HN22 CONECT N3' 2 C2B C4B CONECT N4' 3 C4B HN41 HN42 CONECT N8' 2 C7' C8A CONECT N9' 3 C6B C9' CN' CONECT O3' 2 C3' C31 CONECT O5' 2 C5' C51 CONECT H5' 1 C5B CONECT H7' 1 C7' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT HCN1 1 CN' CONECT HCN2 1 CN' CONECT HCN3 1 CN' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HN41 1 N4' CONECT HN42 1 N4' END HET COQ 45 HETNAM COQ 2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO] HETNAM 2 COQ PYRIDO[2,3-D]PYRIMIDINE FORMUL COQ C17 H20 N6 O2 RESIDUE COR 42 CONECT C1 4 C2 C1A H11 H12 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C5 H4 CONECT N4 3 C4 HN41 HN42 CONECT C5 4 C4 C1B H51 H52 CONECT C1A 3 C1 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1B 3 C5 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET COR 42 HETNAM COR 2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE FORMUL COR C17 H22 N2 O1 RESIDUE COS 85 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P S'P CONECT S'P 2 S1P HS'P CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HS'P 1 S'P END HET COS 85 HETNAM COS COENZYME A PERSULFIDE FORMUL COS C21 H36 N7 O16 P3 S2 RESIDUE COT 111 CONECT C1T 4 CGT C2T H1T1 H1T2 CONECT CGT 3 C1T C11 C14 CONECT C11 3 CGT C12 C13 CONECT C12 3 C11 N11 C15 CONECT C13 3 C11 C16 HE3 CONECT C14 3 CGT N11 HD1 CONECT N11 3 C12 C14 HNE CONECT C15 3 C12 C17 HZ2 CONECT C16 3 C13 C17 HZ3 CONECT C17 3 C15 C16 HH2 CONECT S 2 C6T C1P CONECT C6T 4 S C4T H6T1 H6T2 CONECT C4T 3 C6T O5T N3T CONECT O5T 1 C4T CONECT N3T 3 C4T C2T HN3T CONECT C2T 4 C1T N3T H2T1 H2T2 CONECT O11 2 PB CGP CONECT PB 4 O11 O12 O13 O14 CONECT O12 2 PB HOB CONECT O13 1 PB CONECT O14 2 PB PA CONECT O3B 2 C3B PC CONECT PA 4 O14 O15 O16 O5B CONECT O15 1 PA CONECT O16 2 PA HOA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B HC51 HC52 CONECT C4B 4 C5B C3B O4B HC4 CONECT C3B 4 O3B C4B C2B HC3 CONECT O2B 2 C2B HO2 CONECT O4B 2 C4B C1B CONECT PC 4 O3B O17 O18 O19 CONECT O17 2 PC HOC1 CONECT O18 2 PC HOC2 CONECT O19 1 PC CONECT C2B 4 C3B O2B C1B HC2 CONECT C1B 4 O4B C2B N9A HC1 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A HC8 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A HCA2 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N3P 3 C4P C2P HN3 CONECT C4P 3 N3P O5P C6P CONECT O5P 1 C4P CONECT C6P 4 C4P C7P H6P1 H6P2 CONECT C7P 4 C6P N8P H7P1 H7P2 CONECT N8P 3 C7P C9P HN8 CONECT C9P 3 N8P OAP CBP CONECT OAP 1 C9P CONECT CBP 4 C9P OCP CDP H11P CONECT OCP 2 CBP HO12 CONECT CDP 4 CBP CGP CEP CFP CONECT CGP 4 O11 CDP H161 H162 CONECT CEP 4 CDP H141 H142 H143 CONECT CFP 4 CDP H151 H152 H153 CONECT C2P 4 N3P C1P H2P1 H2P2 CONECT C1P 4 S C2P H1P1 H1P2 CONECT H1T1 1 C1T CONECT H1T2 1 C1T CONECT HE3 1 C13 CONECT HD1 1 C14 CONECT HNE 1 N11 CONECT HZ2 1 C15 CONECT HZ3 1 C16 CONECT HH2 1 C17 CONECT H6T1 1 C6T CONECT H6T2 1 C6T CONECT HN3T 1 N3T CONECT H2T1 1 C2T CONECT H2T2 1 C2T CONECT HOB 1 O12 CONECT HOA 1 O16 CONECT HC51 1 C5B CONECT HC52 1 C5B CONECT HC4 1 C4B CONECT HC3 1 C3B CONECT HO2 1 O2B CONECT HOC1 1 O17 CONECT HOC2 1 O18 CONECT HC2 1 C2B CONECT HC1 1 C1B CONECT HC8 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT HCA2 1 C2A CONECT HN3 1 N3P CONECT H6P1 1 C6P CONECT H6P2 1 C6P CONECT H7P1 1 C7P CONECT H7P2 1 C7P CONECT HN8 1 N8P CONECT H11P 1 CBP CONECT HO12 1 OCP CONECT H161 1 CGP CONECT H162 1 CGP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H151 1 CFP CONECT H152 1 CFP CONECT H153 1 CFP CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H1P1 1 C1P CONECT H1P2 1 C1P END HET COT 111 HETNAM COT COA-S-ACETYL TRYPTAMINE FORMUL COT C33 H48 N9 O17 P3 S1 RESIDUE COU 17 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 O2 CONECT O1 1 C1 CONECT O2 2 C1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET COU 17 HETSYN COU 2H-1-BENZOPYRAN-2-ONE HETNAM COU COUMARIN FORMUL COU C9 H6 O2 RESIDUE COV 76 CONECT C1 4 C2 C10 O1 H1 CONECT C20 4 C17 C21 C22 O21 CONECT C2 4 C1 C3 H2 H2A CONECT C25 4 C26 C27 C24 O25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C20 C13 C16 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 3 C10 H19 H19A CONECT O3 2 C3 HO3 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 C28 H23 CONECT C24 4 C25 C23 H24 H24A CONECT C28 4 C23 O21 H28 H28A CONECT O1 2 C1 HO1 CONECT O21 2 C20 C28 CONECT O25 2 C25 HO25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO3 1 O3 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO1 1 O1 CONECT HO25 1 O25 END HET COV 76 HETNAM COV (1S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2 HETNAM 2 COV -methylpropyl)-2-methyltetrahydrofuran-2-yl]-9,10-secoa HETNAM 3 COV ndrosta-5,7,10-triene-1,3-diol FORMUL COV C28 H44 O4 RESIDUE COW 98 CONECT O31 1 P3 CONECT P3 4 O31 O33 O32 O3' CONECT O33 2 P3 HO33 CONECT O32 2 P3 HO32 CONECT O3' 2 P3 C3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' N9 O4' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 2 P2 HO21 CONECT O22 1 P2 CONECT O7 2 P2 C8B CONECT C8B 4 O7 C8A H8B H8BA CONECT C8A 4 C8B C89 C88 C87 CONECT C89 4 C8A H89 H89A H89B CONECT C88 4 C8A H88 H88A H88B CONECT C87 4 C8A O83 C86 H87 CONECT O83 2 C87 HO83 CONECT C86 3 C87 O82 N82 CONECT O82 1 C86 CONECT N82 3 C86 C85 HN82 CONECT C85 4 N82 C84 H85 H85A CONECT C84 4 C85 C83 H84 H84A CONECT C83 3 C84 O81 N81 CONECT O81 1 C83 CONECT N81 3 C83 C82 HN81 CONECT C82 4 N81 C81 H82 H82A CONECT C81 4 C82 S H81 H81A CONECT S 2 C81 C78 CONECT C78 3 S O79 C77 CONECT O79 1 C78 CONECT C77 3 C78 C72 C76 CONECT C72 3 C77 N71 C73 CONECT N71 3 C72 HN71 HN7A CONECT C76 3 C77 C75 H76 CONECT C75 3 C76 C74 H75 CONECT C74 3 C75 C73 H74 CONECT C73 3 C72 C74 H73 CONECT HO33 1 O33 CONECT HO32 1 O32 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO11 1 O11 CONECT HO21 1 O21 CONECT H8B 1 C8B CONECT H8BA 1 C8B CONECT H89 1 C89 CONECT H89A 1 C89 CONECT H89B 1 C89 CONECT H88 1 C88 CONECT H88A 1 C88 CONECT H88B 1 C88 CONECT H87 1 C87 CONECT HO83 1 O83 CONECT HN82 1 N82 CONECT H85 1 C85 CONECT H85A 1 C85 CONECT H84 1 C84 CONECT H84A 1 C84 CONECT HN81 1 N81 CONECT H82 1 C82 CONECT H82A 1 C82 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT HN71 1 N71 CONECT HN7A 1 N71 CONECT H76 1 C76 CONECT H75 1 C75 CONECT H74 1 C74 CONECT H73 1 C73 END HET COW 98 HETNAM COW Anthraniloyl-coenzyme A FORMUL COW C28 H41 N8 O17 P3 S1 RESIDUE COX 36 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 C10 CONECT C8 3 C7 C9 O3 CONECT C9 4 C8 H91 H92 H93 CONECT O3 2 C8 N2 CONECT N2 2 O3 C10 CONECT C10 3 C7 N2 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET COX 36 HETSYN COX VALDECOXIB HETNAM COX 4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE FORMUL COX C16 H14 N2 O3 S1 RESIDUE COY 212 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 4 N22 C5 C7 H66 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 4 N23 C10 C12 H111 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 4 N24 C15 C17 H116 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 4 N24 C1 C18 H119 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 2 P HOP5 CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R HOR7 CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R HOR8 CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B C5M C6B CONECT C5M 4 C5B HM51 HM52 HM53 CONECT C6B 3 C5B C6M C7B CONECT C6M 4 C6B HM61 HM62 HM63 CONECT C7B 3 C8B C6B H7B CONECT C71 4 C72 N9A H711 H712 CONECT C72 4 C71 C73 H721 H722 CONECT C73 4 C72 C74 H731 H732 CONECT C74 4 C73 C75 H741 H742 CONECT C75 4 CO C74 H751 H752 CONECT N6A 3 C6A H6A1 H6A2 CONECT C6A 3 N6A C5A N1A CONECT C5A 3 C6A N7A C4A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C71 C8A C4A CONECT C4A 3 C5A N9A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C6A C2A CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H66 1 C6 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H116 1 C16 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H119 1 C19 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT HOP5 1 O5 CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT HOR7 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HOR8 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT HM61 1 C6M CONECT HM62 1 C6M CONECT HM63 1 C6M CONECT H7B 1 C7B CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A CONECT H2A 1 C2A END HET COY 212 HETNAM COY CO-(ADENIN-9-YL-PENTYL)-COBALAMIN FORMUL COY C72 H106 Co1 N18 O14 P1 1+ RESIDUE COZ 84 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P HS1 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HS1 1 S1P END HET COZ 84 HETNAM COZ COENZYME A FORMUL COZ C21 H36 N7 O16 P3 S1 RESIDUE CP 12 CONECT N 3 C HN1 HN2 CONECT C 3 N O O4P CONECT O 1 C CONECT O4P 2 C P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN1 1 N CONECT HN2 1 N CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET CP 12 HETNAM CP PHOSPHORIC ACID MONO(FORMAMIDE)ESTER FORMUL CP C1 H4 N1 O5 P1 RESIDUE CP0 81 CONECT N1 2 C13 C2 CONECT N4 3 C3 C23 C5 CONECT O1 1 C37 CONECT O2 2 C10 C37 CONECT O18 1 C23 CONECT O19 2 C17 C21 CONECT O22 1 C21 CONECT O23 2 C20 H23 CONECT C13 3 N1 C8 C12 CONECT C10 3 O2 C9 C11 CONECT C14 3 C3 C15 H14 CONECT C6 3 C7 C2 C5 CONECT C8 3 C13 C7 C9 CONECT C7 3 C6 C8 C31 CONECT C37 3 O1 O2 N2 CONECT C3 3 N4 C14 C2 CONECT C9 3 C10 C8 H9 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C2 3 N1 C6 C3 CONECT C16 3 C15 C23 C17 CONECT C15 3 C14 C16 C20 CONECT C23 3 N4 O18 C16 CONECT C17 4 O19 C16 H171 H172 CONECT C5 4 N4 C6 H51 H52 CONECT C21 3 O19 O22 C20 CONECT C28 4 C20 C33 H281 H282 CONECT C20 4 O23 C15 C21 C28 CONECT C31 4 C7 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C28 H331 H332 H333 CONECT N2 3 C37 C22 C26 CONECT N3 3 C24 C29 C35 CONECT C25 4 C24 C26 H251 H252 CONECT C22 4 N2 C36 H221 H222 CONECT C24 4 N3 C25 C36 H24 CONECT C26 4 N2 C25 H261 H262 CONECT C29 4 N3 C34 H291 H292 CONECT C34 4 C29 C30 H341 H342 CONECT C35 4 N3 C27 H351 H352 CONECT C27 4 C35 C30 H271 H272 CONECT C30 4 C34 C27 H301 H302 CONECT C36 4 C22 C24 H11A H12A CONECT H23 1 O23 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H11A 1 C36 CONECT H12A 1 C36 END HET CP0 81 HETSYN CP0 IRINOTECAN, CPT-11 HETNAM CP0 (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAH HETNAM 2 CP0 YDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL HETNAM 3 CP0 1,4'-BIPIPERIDINE-1'-CARBOXYLATE FORMUL CP0 C33 H38 N4 O6 RESIDUE CP1 37 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' C1' H1' CONECT C1' 4 N1' H1'1 H1'2 H1'3 CONECT N1 3 C8' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET CP1 37 HETNAM CP1 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE FORMUL CP1 C11 H17 N5 O4 RESIDUE CP2 11 CONECT CL1 1 C2 CONECT C2 4 CL1 C3 HC21 HC22 CONECT C3 4 C2 C4 CL5 HC31 CONECT C4 4 C3 HC41 HC42 HC43 CONECT CL5 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 END HET CP2 11 HETNAM CP2 1,2-DICHLORO-PROPANE FORMUL CP2 C3 H6 Cl2 RESIDUE CP3 92 CONECT O2R 2 C63 HOR CONECT C63 3 O2R O1R C62 CONECT O1R 1 C63 CONECT C62 4 C63 C61 H621 H622 CONECT C61 4 C62 C18 H611 H612 CONECT C18 3 C61 C19 C17 CONECT C19 3 C18 N24 C20 CONECT N24 3 C19 C16 HN4 CONECT C20 4 C19 C1 H201 H202 CONECT C1 3 C20 N21 C2 CONECT C17 3 C18 C86 C16 CONECT C86 4 C17 H861 H862 H863 CONECT C16 3 N24 C17 C15 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 N23 C13 CONECT N23 3 C14 C11 HN3 CONECT C13 3 C14 C51 C12 CONECT C51 4 C13 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 O2M O1M CONECT O2M 2 C53 HOM CONECT O1M 1 C53 CONECT C12 3 C13 C81 C11 CONECT C81 4 C12 H811 H812 H813 CONECT C11 3 N23 C12 C10 CONECT C10 4 C11 C6 H101 H102 CONECT C6 3 C10 N22 C7 CONECT N22 3 C6 C9 HN2 CONECT C7 3 C6 C7A C8 CONECT C7A 4 C7 H7A1 H7A2 H7A3 CONECT C8 3 C7 C41 C9 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O28 O18 CONECT O28 2 C43 HO8 CONECT O18 1 C43 CONECT C9 3 N22 C8 C5 CONECT C5 4 C9 C4 H51 H52 CONECT C4 3 C5 N21 C3 CONECT N21 3 C1 C4 HN1 CONECT C3 3 C4 C2 C31 CONECT C2 3 C1 C3 C2A CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C31 4 C3 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 O13 O23 CONECT O13 1 C33 CONECT O23 2 C33 HO3 CONECT HOR 1 O2R CONECT H621 1 C62 CONECT H622 1 C62 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HN4 1 N24 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN3 1 N23 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT HOM 1 O2M CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N22 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HO8 1 O28 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN1 1 N21 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HO3 1 O23 END HET CP3 92 HETNAM CP3 COPROPORPHYRINOGEN III FORMUL CP3 C36 H44 N4 O8 RESIDUE CP4 58 CONECT C0 3 C1 C2 C3 CONECT C1 3 C0 N4 C5 CONECT C2 3 C0 C6 H2 CONECT C3 3 C0 C7 H3 CONECT N4 3 C1 C6 HN4 CONECT C5 3 C1 C8 H5 CONECT C6 3 C2 N4 C9 CONECT C7 3 C3 C8 CL10 CONECT C8 3 C5 C7 H8 CONECT C9 3 C6 N11 O12 CONECT CL10 1 C7 CONECT N11 3 C9 C13 H11 CONECT O12 1 C9 CONECT C13 4 N11 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 O24 CONECT C23 3 C22 N25 C26 CONECT O24 1 C22 CONECT N25 3 C23 C27 H25 CONECT C26 3 C23 C28 H26 CONECT C27 3 N25 C28 C29 CONECT C28 3 C26 C27 C30 CONECT C29 3 C27 C31 H29 CONECT C30 3 C28 C32 H30 CONECT C31 3 C29 C32 H31 CONECT C32 3 C30 C31 CL33 CONECT CL33 1 C32 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 N21 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET CP4 58 HETSYN CP4 CP-526423; 1,2-BIS(2-(5-CHLOROINDOLE-2-CARBONYLAMINO)ET HETSYN 2 CP4 HOXY)ETHANE HETNAM CP4 BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]-ETHYLEN HETNAM 2 CP4 E GLYCOL FORMUL CP4 C24 H24 Cl2 N4 O4 RESIDUE CP5 21 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 C9 CONECT C8 3 C7 O1 H8 CONECT C9 3 C7 O4 O5 CONECT O1 2 C8 P1 CONECT P1 3 O1 O2 O3 CONECT O2 1 P1 CONECT O3 1 P1 CONECT O4 1 C9 CONECT O5 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 END HET CP5 21 HETNAM CP5 (2Z)-3-{[OXIDO(OXO)PHOSPHINO]OXY}-2-PHENYLACRYLATE FORMUL CP5 C9 H6 O5 P1 1- RESIDUE CP6 30 CONECT N1 2 C2 C3 CONECT C2 3 N1 N6 N14 CONECT C3 3 N1 C4 N13 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 N6 C15 CONECT N6 2 C2 C5 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 CL1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N13 3 C3 H131 H132 CONECT N14 3 C2 H141 H142 CONECT C15 4 C5 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT CL1 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET CP6 30 HETSYN CP6 PYRIMETHAMINE HETNAM CP6 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE FORMUL CP6 C12 H13 Cl1 N4 RESIDUE CP7 30 CONECT N1 2 C2 C3 CONECT C2 3 N1 N6 N14 CONECT C3 3 N1 C4 N13 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 N6 C15 CONECT N6 2 C2 C5 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N13 3 C3 H131 H132 CONECT N14 3 C2 H141 H142 CONECT C15 4 C5 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET CP7 30 HETNAM CP7 6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE FORMUL CP7 C12 H14 N4 RESIDUE CP8 46 CONECT C1 3 C2 N3 C4 CONECT C2 3 C1 C5 C6 CONECT N3 3 C1 S7 C8 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 C10 H5 CONECT C6 4 C2 S7 H6C1 H6C2 CONECT S7 4 N3 C6 O11 O12 CONECT C8 4 N3 H8C1 H8C2 H8C3 CONECT C9 3 C4 C10 H9 CONECT C10 3 C5 C9 C13 CONECT O11 1 S7 CONECT O12 1 S7 CONECT C13 4 C10 C14 O15 H13 CONECT C14 4 C13 N16 H141 H142 CONECT O15 2 C13 C17 CONECT N16 3 C14 C18 C19 CONECT C17 4 O15 C19 H171 H172 CONECT C18 4 N16 C20 H181 H182 CONECT C19 3 N16 C17 O21 CONECT C20 3 C18 C22 C23 CONECT O21 1 C19 CONECT C22 3 C20 C24 H22 CONECT C23 3 C20 C25 H23 CONECT C24 3 C22 C26 H24 CONECT C25 3 C23 C26 H25 CONECT C26 3 C24 C25 H26 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET CP8 46 HETSYN CP8 CP-271485; (6R)-4-BENZYL-6-(1-METHYL-2,2-DIOXIDO-1,3-DI HETSYN 2 CP8 HYDRO-2,1-BENZISOTHIAZOL-5-YL)MORPHOLIN-3-ONE HETNAM CP8 2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL) ETHYL-4-(4'- HETNAM 2 CP8 ETHOXY [1,1'-BIPHENYL]-4-YL)-4-OXOBUTANOIC ACID FORMUL CP8 C19 H20 N2 O4 S1 RESIDUE CP9 43 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 O27 CONECT N3 3 C2 C4 C10 CONECT C4 3 N3 C5 C9 CONECT C5 3 S1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 N3 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C14 C18 C21 CONECT C18 3 N17 N19 C26 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 C25 CONECT C21 3 N17 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 H25 CONECT C26 4 C18 H261 H262 H263 CONECT O27 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET CP9 43 HETSYN CP9 CP-94,707 HETNAM CP9 3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BE HETNAM 2 CP9 NZOTHIAZOL-2-ONE FORMUL CP9 C21 H16 N4 O1 S1 RESIDUE CPA 62 CONECT P 4 O1P O2P O3D O5B CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5D 2 C5X HO5C CONECT C5X 4 O5D C4X H51C H52C CONECT C4X 4 C5X O4D C3X H4D CONECT O4D 2 C4X C1X CONECT C3X 4 C4X O3D C2X H3D CONECT O3D 2 P C3X CONECT C2X 4 C3X C1X H21C H22C CONECT C1X 4 O4D C2X N1C H1D CONECT N1C 3 C1X CC2 CC6 CONECT CC2 3 N1C N3C O2C CONECT N3C 2 CC2 CC4 CONECT CC4 3 N3C CC5 N4C CONECT CC5 3 CC4 CC6 H5C CONECT CC6 3 N1C CC5 H6C CONECT O2C 1 CC2 CONECT N4C 3 CC4 H41C H42C CONECT O5B 2 P C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B C1B H21A H22A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT HOP2 1 O2P CONECT HO5C 1 O5D CONECT H51C 1 C5X CONECT H52C 1 C5X CONECT H4D 1 C4X CONECT H3D 1 C3X CONECT H21C 1 C2X CONECT H22C 1 C2X CONECT H1D 1 C1X CONECT H5C 1 CC5 CONECT H6C 1 CC6 CONECT H41C 1 N4C CONECT H42C 1 N4C CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H21A 1 C2B CONECT H22A 1 C2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A END HET CPA 62 HETNAM CPA 2'-DEOXYCYTIDINE-2'-DEOXYADENOSINE-3',5'-MONOPHOSPHATE FORMUL CPA C19 H25 N8 O9 P1 RESIDUE CPB 48 CONECT C1 4 N1 H11 H12 H13 CONECT N1 3 C1 C16 C12 CONECT C16 4 N1 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 C8 H141 CONECT C13 4 C14 C12 O3 H131 CONECT C12 4 N1 C13 H121 H122 CONECT C8 3 C14 C9 C7 CONECT C9 3 C8 O1 C10 CONECT O1 2 C9 C2 CONECT C2 3 O1 C3 C21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 O4 C10 CONECT O4 1 C4 CONECT C10 3 C9 C4 C5 CONECT C5 3 C10 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 C5 C7 H61 CONECT C7 3 C8 C6 O7 CONECT O7 2 C7 HO7 CONECT C21 3 C2 C22 C26 CONECT C22 3 C21 CL1 C23 CONECT CL1 1 C22 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT O3 2 C13 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H131 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H31 1 C3 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT HO7 1 O7 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT HO3 1 O3 END HET CPB 48 HETSYN CPB FLAVOPIRIDOL HETNAM CPB 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL HETNAM 2 CPB -PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE FORMUL CPB C21 H20 Cl1 N1 O5 RESIDUE CPC 20 CONECT N 3 CN CA H CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CA 4 N CB CG1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CA CB HG13 HG12 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HB 1 CB CONECT HG13 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET CPC 20 HETNAM CPC 2-METHYL-1-METHYLAMINO-CYCLOPROPANE CARBOXYLIC ACID FORMUL CPC C6 H11 N1 O2 RESIDUE CPD 84 CONECT C1 4 C2 CL1 CL2 H1 CONECT C2 3 C1 N1 O1 CONECT C3 4 C4 C5 N1 H3 CONECT C4 4 C3 O2 H41 H42 CONECT C5 4 C3 C6 O5 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C6 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C9 C10 N2 CONECT C12 4 C13 P H121 H122 CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C18 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C16 C17 N3 CONECT C19 3 C20 N3 O8 CONECT C20 4 C19 F1 F2 F3 CONECT C21 3 N4 N5 O7 CONECT C22 4 C23 N5 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C25 N4 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N6 H261 H262 CONECT C27 4 N6 H271 H272 H273 CONECT C28 4 N6 H281 H282 H283 CONECT N1 3 C2 C3 HN1 CONECT N2 3 C11 O3 O4 CONECT N3 3 C18 C19 HN3 CONECT N4 3 C21 C24 P CONECT N5 3 C21 C22 HN5 CONECT N6 3 C26 C27 C28 CONECT O1 1 C2 CONECT O2 2 C4 HO2 CONECT O3 1 N2 CONECT O4 1 N2 CONECT O5 2 C5 P CONECT O6 1 P CONECT O7 1 C21 CONECT O8 1 C19 CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT F1 1 C20 CONECT F2 1 C20 CONECT F3 1 C20 CONECT P 4 C12 N4 O5 O6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HO2 1 O2 END HET CPD 84 HETNAM CPD [1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL-UREIDO]-[4-(2,2,2-T HETNAM 2 CPD RIFLUORO-ACETYLAMINO)-BENZYL]PHOSPHINIC ACID-2-(2,2-DIH HETNAM 3 CPD YDRO-ACETYLAMINO)-3-HYDROXY-1-(4-NITROPHENYL)-PROPYL ES HETNAM 4 CPD TER FORMUL CPD C28 H36 Cl2 F3 N6 O8 P1 RESIDUE CPF 42 CONECT O2 2 C3 HO2 CONECT C3 3 O2 O1 C2 CONECT O1 1 C3 CONECT C2 3 C3 C1 C4 CONECT C1 3 C2 N1 H1 CONECT N1 3 C1 C10 C11 CONECT C10 3 N1 C9 C5 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 N2 C7 CONECT N2 3 C8 C17 C14 CONECT C17 4 N2 C16 H171 H172 CONECT C16 4 C17 N3 H161 H162 CONECT N3 3 C16 C15 HN3 CONECT C15 4 N3 C14 H151 H152 CONECT C14 4 N2 C15 H141 H142 CONECT C7 3 C8 F1 C6 CONECT F1 1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C10 C6 C4 CONECT C4 3 C2 C5 O3 CONECT O3 1 C4 CONECT C11 4 N1 C12 C13 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C11 C12 H131 H132 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET CPF 42 HETSYN CPF ciprofloxacin HETNAM CPF 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYD HETNAM 2 CPF ROQUINOLINE-3-CARBOXYLIC ACID FORMUL CPF C17 H18 F1 N3 O3 RESIDUE CPG 38 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOP2 CONECT O3A 2 PA HOP3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2A CONECT HOP3 1 O3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET CPG 38 HETNAM CPG GUANOSINE-5'-PHOSPHATE FORMUL CPG C10 H14 N5 O8 P1 RESIDUE CPH 54 CONECT C1 3 O1 C2 C9A CONECT O1 1 C1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 C1' H3 CONECT C4 4 C3 C4A H4 H4A CONECT C5 3 C6 C5A H5 CONECT C6 3 C5 C7 O6 CONECT C7 3 C6 C8 CC7 CONECT C8 3 C7 O8 C8A CONECT O8 2 C8 HO8 CONECT C9 3 O9 C8A C9A CONECT O9 2 C9 HO9 CONECT C1' 4 C3 O1' C2' H1' CONECT O1' 2 C1' CME CONECT C10 3 C4A C5A H10 CONECT C2' 3 C1' O2' C3' CONECT O2' 1 C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4A 3 C4 C10 C9A CONECT C5' 4 C4' H5' H5'A H5'B CONECT C5A 3 C5 C10 C8A CONECT C8A 3 C8 C9 C5A CONECT C9A 3 C1 C9 C4A CONECT CC7 4 C7 HC7 HC7A HC7B CONECT O6 2 C6 HO6 CONECT O2 2 C2 HO2 CONECT CME 4 O1' HME HMEA HMEB CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5'B 1 C5' CONECT HC7 1 CC7 CONECT HC7A 1 CC7 CONECT HC7B 1 CC7 CONECT HO6 1 O6 CONECT HO2 1 O2 CONECT HME 1 CME CONECT HMEA 1 CME CONECT HMEB 1 CME END HET CPH 54 HETSYN CPH None HETNAM CPH (1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydr HETNAM 2 CPH oxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D- HETNAM 3 CPH xylulose FORMUL CPH C21 H24 O9 RESIDUE CPI 20 CONECT N 3 CE CA H CONECT CE 4 N CD HE2 HE3 CONECT CD 4 CE CG HD2 HD3 CONECT CG 4 CD CB HG2 HG3 CONECT CB 4 CG CA HB2 HB3 CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT H 1 N CONECT HE2 1 CE CONECT HE3 1 CE CONECT HD2 1 CD CONECT HD3 1 CD CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET CPI 20 HETNAM CPI 6-CARBOXYPIPERIDINE FORMUL CPI C6 H11 N1 O2 RESIDUE CPJ 54 CONECT O31 2 C29 H31 CONECT C29 3 O31 O30 C26 CONECT O30 1 C29 CONECT C26 4 C29 O27 C32 O25 CONECT O27 2 C26 C28 CONECT C28 4 O27 C23 H281 H282 CONECT C32 4 C26 H321 H322 H323 CONECT O25 2 C26 C24 CONECT C24 4 O25 C23 H241 H242 CONECT C23 4 C28 C24 O22 H23 CONECT O22 2 C23 C20 CONECT C20 3 O22 O21 N17 CONECT O21 1 C20 CONECT N17 3 C20 C16 H17 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C16 N14 H151 H152 CONECT N14 3 C15 C12 H14 CONECT C12 3 N14 O13 O11 CONECT O13 1 C12 CONECT O11 2 C12 C3 CONECT C3 4 O11 C2 C4 H3 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 C6 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 C6 CONECT C6 4 O1 O5 C10 C7 CONECT C10 4 C6 H101 H102 H103 CONECT C7 3 C6 O8 O9 CONECT O8 2 C7 HO8 CONECT O9 1 C7 CONECT H31 1 O31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H17 1 N17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 N14 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO8 1 O8 END HET CPJ 54 HETNAM CPJ BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCA HETNAM 2 CPJ RBAMOYL}-ETHANE FORMUL CPJ C16 H24 N2 O12 RESIDUE CPK 58 CONECT O30 2 C29 H30 CONECT C29 3 O30 O31 C26 CONECT O31 1 C29 CONECT C26 4 C29 O27 C32 O25 CONECT O27 2 C26 C28 CONECT C28 4 O27 C23 H281 H282 CONECT C32 4 C26 H321 H322 H323 CONECT O25 2 C26 C24 CONECT C24 4 O25 C23 H241 H242 CONECT C23 4 C28 C24 O22 H23 CONECT O22 2 C23 C20 CONECT C20 3 O22 O21 N17 CONECT O21 1 C20 CONECT N17 3 C20 C16 C18 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C16 N14 H151 H152 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 N14 H191 H192 CONECT N14 3 C15 C19 C12 CONECT C12 3 N14 O13 O11 CONECT O13 1 C12 CONECT O11 2 C12 C3 CONECT C3 4 O11 C2 C4 H3 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 C6 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 C6 CONECT C6 4 O1 O5 C10 C7 CONECT C10 4 C6 H101 H102 H103 CONECT C7 3 C6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT H30 1 O30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO9 1 O9 END HET CPK 58 HETNAM CPK BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCAR HETNAM 2 CPK BONYL}-PIPERAZINE FORMUL CPK C18 H26 N2 O12 RESIDUE CPL 132 CONECT C1 4 C2 O3P HC11 HC12 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 O3 HC31 HC32 CONECT C4 4 C5 O4P HC41 HC42 CONECT C5 4 C4 N HC51 HC52 CONECT C6 4 N HC61 HC62 HC63 CONECT C7 4 N HC71 HC72 HC73 CONECT C8 4 N HC81 HC82 HC83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET CPL 132 HETSYN CPL PALMITOYL-LINOLEOYL PHOSPHATIDYLCHOLINE HETNAM CPL 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL CPL C42 H80 N1 O8 P1 RESIDUE CPM 32 CONECT CA1 4 CA S HA11 HA12 CONECT CA 4 CA1 C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT S 4 CA1 N1 N2 CM CONECT N1 2 S HN1 CONECT N2 2 S HN2 CONECT CM 4 S HM1 HM2 HM3 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET CPM 32 HETNAM CPM S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIMINE-S-METHANE FORMUL CPM C11 H16 N2 O2 S1 RESIDUE CPN 35 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT N1 3 C8' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET CPN 35 HETNAM CPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE FORMUL CPN C10 H16 N5 O4 1+ RESIDUE CPO 108 CONECT C1 3 C2 O1 N3 CONECT C2 4 C1 C3 N2 H21 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT N1 3 C5 C6 O2 CONECT C6 3 N1 O3 C16 CONECT O1 1 C1 CONECT N2 3 C2 C7 HN21 CONECT O2 2 N1 FE CONECT O3 2 C6 FE CONECT C7 3 N2 C8 O4 CONECT C8 4 C7 C9 N3 H81 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N4 H111 H112 CONECT O4 1 C7 CONECT N3 3 C1 C8 HN31 CONECT C12 4 C13 H121 H122 H123 CONECT C13 3 C12 C14 C16 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O5 H151 H152 CONECT O5 2 C15 H05 CONECT C16 3 C6 C13 H161 CONECT N4 3 C11 C17 O7 CONECT C17 3 N4 C18 O8 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 CJ' CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 O6 H211 H212 CONECT O6 2 C21 C23 CONECT O7 2 FE N4 CONECT O8 2 FE C17 CONECT C23 3 O6 C24 O10 CONECT C24 4 C23 C25 N6 H241 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N5 H271 H272 CONECT N5 3 C27 C28 O11 CONECT C28 3 N5 C29 O12 CONECT C29 3 C28 C30 H292 CONECT C30 3 C29 C31 C33 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 O9 H321 H322 CONECT O9 2 C32 H09 CONECT O10 1 C23 CONECT O11 2 FE N5 CONECT O12 2 FE C28 CONECT C33 4 C30 H331 H332 H333 CONECT N6 3 C24 C34 HN61 CONECT C34 3 N6 O13 C35 CONECT O13 1 C34 CONECT C35 4 C34 H351 H352 H353 CONECT CJ' 4 C19 H191 H192 H193 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN21 1 N2 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN31 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H05 1 O5 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H09 1 O9 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT HN61 1 N6 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H191 1 CJ' CONECT H192 1 CJ' CONECT H193 1 CJ' END HET CPO 108 HETNAM CPO COPROGEN FORMUL CPO C35 H53 Fe1 N6 O13 RESIDUE CPP 20 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 C4' H2 CONECT C3 4 C2 H31 H32 H33 CONECT C1' 4 C2' C3' C4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C1' C2' H3'1 H3'2 CONECT C4' 4 C2 C1' H4'1 H4'2 CONECT O1 1 C1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET CPP 20 HETNAM CPP 2-CYCLOPROPYLMETHYLENEPROPANAL FORMUL CPP C7 H12 O1 RESIDUE CPQ 135 CONECT C1 4 C2 C12 H11 H12 CONECT C2 4 C1 C11 C15 C19 CONECT C3 4 C4 C19 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 C9 C10 CONECT C6 4 C5 C7 C18 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C5 C8 C20 H9 CONECT C10 4 C5 H101 H102 H103 CONECT C11 4 C2 H111 H112 H113 CONECT C12 4 C1 C13 H121 H122 CONECT C13 4 C12 C14 O2 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C2 C14 C16 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C6 C17 C19 H18 CONECT C19 4 C2 C3 C18 H19 CONECT C20 4 C9 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C57 H231 H232 CONECT O2 2 C13 HO2 CONECT O4 2 C4 HO4 CONECT C57 3 C23 N59 O58 CONECT N59 3 C57 C74 C68 CONECT C74 4 N59 C75 H741 H742 CONECT C75 4 C74 C76 H751 H752 CONECT C76 4 C75 N77 H761 H762 CONECT N77 3 C76 C78 H771 CONECT C78 3 N77 C80 O79 CONECT C80 4 C78 O86 C81 H801 CONECT O86 2 C80 H861 CONECT C81 4 C80 O87 C82 H811 CONECT O87 2 C81 H871 CONECT C82 4 C81 O88 C83 H821 CONECT O88 2 C82 H881 CONECT C83 4 C82 O89 C84 H831 CONECT O89 2 C83 H891 CONECT C84 4 C83 O85 H841 H842 CONECT O85 2 C84 H851 CONECT O79 1 C78 CONECT C68 4 N59 C69 H681 H682 CONECT C69 4 C68 C70 H691 H692 CONECT C70 4 C69 N71 H701 H702 CONECT N71 3 C70 C72 H711 CONECT C72 3 N71 C90 O73 CONECT C90 4 C72 O96 C91 H901 CONECT O96 2 C90 H961 CONECT C91 4 C90 O97 C92 H911 CONECT O97 2 C91 H971 CONECT C92 4 C91 O98 C93 H921 CONECT O98 2 C92 H981 CONECT C93 4 C92 O99 C94 H931 CONECT O99 2 C93 H991 CONECT C94 4 C93 O95 H941 H942 CONECT O95 2 C94 H951 CONECT O73 1 C72 CONECT O58 1 C57 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H771 1 N77 CONECT H801 1 C80 CONECT H861 1 O86 CONECT H811 1 C81 CONECT H871 1 O87 CONECT H821 1 C82 CONECT H881 1 O88 CONECT H831 1 C83 CONECT H891 1 O89 CONECT H841 1 C84 CONECT H842 1 C84 CONECT H851 1 O85 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H711 1 N71 CONECT H901 1 C90 CONECT H961 1 O96 CONECT H911 1 C91 CONECT H971 1 O97 CONECT H921 1 C92 CONECT H981 1 O98 CONECT H931 1 C93 CONECT H991 1 O99 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H951 1 O95 END HET CPQ 135 HETSYN CPQ DEOXY-BIGCHAP HETNAM CPQ N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE FORMUL CPQ C42 H75 N3 O15 RESIDUE CPR 36 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 CL N1 CONECT CL 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET CPR 36 HETNAM CPR 6-CHLOROPURINE RIBOSIDE, 5'-MONOPHOSPHATE FORMUL CPR C10 H13 Cl1 N4 O7 P1 1+ RESIDUE CPS 100 CONECT C1 4 C2 C12 H1 H1A CONECT C2 4 C1 C11 C15 C19 CONECT C3 4 C4 C19 H3 H3A CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 C9 C10 CONECT C6 4 C5 C7 C18 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C5 C8 C20 H9 CONECT C10 4 C5 H10 H10A H10B CONECT C11 4 C2 H11 H11A H11B CONECT C12 4 C1 C13 H12 H12A CONECT C13 4 C12 C14 O2 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C2 C14 C16 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 O3 H17 CONECT C18 4 C6 C17 C19 H18 CONECT C19 4 C2 C3 C18 H19 CONECT C20 4 C9 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 3 C23 N1 O1 CONECT C25 4 C26 N1 H25 H25A CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N2 H271 H272 CONECT C28 4 N2 H28 H28A H28B CONECT C29 4 N2 H29 H29A H29B CONECT C30 4 C31 N2 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 S H32 H32A CONECT N1 3 C24 C25 HN1 CONECT N2 4 C27 C28 C29 C30 CONECT O1 1 C24 CONECT O2 2 C13 HO2 CONECT O3 2 C17 HO3 CONECT O4 2 C4 HO4 CONECT O2S 1 S CONECT O3S 1 S CONECT O1S 1 S CONECT S 4 C32 O2S O3S O1S CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H272 1 C27 CONECT H262 1 C26 END HET CPS 100 HETSYN CPS CHAPS HETNAM CPS 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONA HETNAM 2 CPS TE FORMUL CPS C32 H58 N2 O7 S1 RESIDUE CPT 11 CONECT PT1 4 N1 N2 CL2 CL1 CONECT N1 4 PT1 H11 H12 H13 CONECT N2 4 PT1 H21 H22 H23 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT CL2 1 PT1 CONECT CL1 1 PT1 CONECT H13 1 N1 CONECT H23 1 N2 END HET CPT 11 HETSYN CPT diammine(dichloro)platinum HETNAM CPT Cisplatin FORMUL CPT Cl2 H6 N2 Pt1 RESIDUE CPU 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT N1 3 C9 C10 HN1 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 C9 H82 H81 CONECT C9 4 N1 C8 H92 H91 CONECT C10 3 N1 O1 N2 CONECT O1 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET CPU 43 HETNAM CPU N-CYCLOHEXYL-N'-(PROPYL)PHENYL UREA FORMUL CPU C16 H24 N2 O1 RESIDUE CPV 48 CONECT C 3 O CA' OXT CONECT N 3 CA HN H2 CONECT O 1 C CONECT CA 4 N CB CH H3 CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CH 4 CA OH CB1 HH CONECT OH 2 CH HOH CONECT CZ 4 CE1 CE2 HZ HZA CONECT CA' 4 C CB' CB1 HA' CONECT CB' 4 CA' CG1 CG2 H12 CONECT CB1 4 CH CA' HB1 HB1A CONECT CD1 4 CG CE1 HD1 HD1A CONECT CD2 4 CG CE2 HD2 HD2A CONECT CE1 4 CZ CD1 HE1 HE1A CONECT CE2 4 CZ CD2 HE2 HE2A CONECT CG1 4 CB' HG1 HG1A H25 CONECT CG2 4 CB' HG2 HG2A HG2B CONECT OXT 2 C HXT CONECT HN 1 N CONECT H2 1 N CONECT H3 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HH 1 CH CONECT HOH 1 OH CONECT HZ 1 CZ CONECT HZA 1 CZ CONECT HA' 1 CA' CONECT H12 1 CB' CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HE1 1 CE1 CONECT HE1A 1 CE1 CONECT HE2 1 CE2 CONECT HE2A 1 CE2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT H25 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HXT 1 OXT END HET CPV 48 HETSYN CPV (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylet HETSYN 2 CPV hyl)hexanoic acid HETNAM CPV 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACI HETNAM 2 CPV D FORMUL CPV C15 H29 N1 O3 RESIDUE CPW 30 CONECT C1 4 N1 C9 H11 H12 CONECT N1 3 C1 C2 C3 CONECT C2 3 N1 N2 O1 CONECT N2 3 C2 C5 HN2 CONECT C3 3 N1 C4 C6 CONECT O1 1 C2 CONECT C4 3 C3 C5 C8 CONECT C5 3 N2 C4 O2 CONECT O2 1 C5 CONECT C6 4 C3 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C4 C7 H81 H82 CONECT C9 4 C1 C10 N3 H9 CONECT C10 3 C9 O3 O4 CONECT O3 2 C10 HO3 CONECT O4 1 C10 CONECT N3 3 C9 HN31 HN32 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HO3 1 O3 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET CPW 30 HETNAM CPW (S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO-CYCLOPENTA[ HETNAM 2 CPW E]PYRIMIDIN-1-YL) PROIONIC ACID FORMUL CPW C10 H13 N3 O4 RESIDUE CPX 70 CONECT O27 1 C26 CONECT C17 4 C16 C12 H171 H172 CONECT C16 4 C17 C12 H161 H162 CONECT C12 4 C17 C16 C10 H12 CONECT C26 3 O27 N4 N3 CONECT N4 3 C26 C29 HN4 CONECT C29 4 N4 C30 C28 H29 CONECT C30 4 C29 C32 H301 H302 CONECT C32 4 C30 C31 H321 H322 CONECT C31 4 C32 C28 H311 H312 CONECT C28 4 C29 C31 H281 H282 CONECT N3 3 C26 C13 HN3 CONECT C13 4 N3 C19 C14 H13 CONECT C19 4 C13 C22 C18 H19 CONECT C22 4 C19 H221 H222 H223 CONECT C18 4 C19 H181 H182 H183 CONECT C14 3 C13 O15 N2 CONECT O15 1 C14 CONECT N2 3 C14 C6 C7 CONECT C6 4 N2 C8 C25 H6 CONECT C8 4 C6 C9 N1 H8 CONECT C9 4 C8 C7 H91 H92 CONECT C7 4 N2 C9 H71 H72 CONECT N1 3 C8 C10 HN1 CONECT C10 3 C12 N1 O11 CONECT O11 1 C10 CONECT C25 4 C6 C24 C23 C20 CONECT C24 3 C25 O5 H24 CONECT O5 1 C24 CONECT C23 4 C25 C21 H231 H232 CONECT C21 4 C23 C20 H211 H212 CONECT C20 4 C25 C21 H201 H202 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H12 1 C12 CONECT HN4 1 N4 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 END HET CPX 70 HETNAM CPX N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO HETNAM 2 CPX }-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDIN HETNAM 3 CPX YL]CYCLOPROPANECARBOXAMIDE FORMUL CPX C24 H38 N4 O4 RESIDUE CPY 43 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD11 HD12 CONECT CD2 4 CG CE2 HD21 HD22 CONECT CE1 4 CD1 CZ HE11 HE12 CONECT CE2 4 CD2 CZ HE21 HE22 CONECT CZ 4 CE1 CE2 HCZ1 HCZ2 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH N1 HM1 HM2 CONECT N1 3 CM C2 C6 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 N1 C5 HC6 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HCZ1 1 CZ CONECT HCZ2 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 END HET CPY 43 HETNAM CPY 1-(3-AMINO-4-CYCLOHEXYL-2-HYDROXYBUTYL)PYRIDIN-2(1H)-ON HETNAM 2 CPY E FORMUL CPY C15 H24 N2 O2 RESIDUE CPZ 19 CONECT C11 3 C10 C6 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 CL CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 C4 CONECT C4 3 C6 C2 N3 CONECT C2 3 C4 N1 H2 CONECT N1 2 C2 C5 CONECT C5 3 N1 N3 H5 CONECT N3 3 C4 C5 HN3 CONECT CL 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN3 1 N3 END HET CPZ 19 HETNAM CPZ 4-(4-CHLOROPHENYL)IMIDAZOLE FORMUL CPZ C9 H7 Cl1 N2 RESIDUE CQ0 50 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC CAQ CONECT CAC 3 CAB CAD CAG CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF CAR CONECT CAF 3 CAA CAE HAF CONECT CAG 3 CAC CAH CAL CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH NAJ NAM CONECT NAJ 3 CAI CAK CAO CONECT CAK 3 NAJ CAL HAK CONECT CAL 3 CAG CAK HAL CONECT NAM 2 CAI NAN CONECT NAN 2 NAM CAO CONECT CAO 3 NAJ NAN CAP CONECT CAP 4 CAO CAX CAY CAZ CONECT CAQ 4 CAB HAQ HAQA HAQB CONECT CAR 3 CAE NAS OAW CONECT NAS 3 CAR CAT HNAS CONECT CAT 4 NAS CAU CAV HAT CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAT CAU HAV HAVA CONECT OAW 1 CAR CONECT CAX 4 CAP HAX HAXA HAXB CONECT CAY 4 CAP HAY HAYA HAYB CONECT CAZ 4 CAP HAZ HAZA HAZB CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HNAS 1 NAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ END HET CQ0 50 HETNAM CQ0 3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cy HETNAM 2 CQ0 clopropyl-4-methylbenzamide FORMUL CQ0 C21 H24 N4 O1 RESIDUE CQ1 41 CONECT NY 1 NX CONECT NX 2 NY NW CONECT NW 2 NX CZ CONECT CZ 3 NW CE1 CE2 CONECT CE1 3 CZ CD1 H2 CONECT CD1 3 CE1 CG2 H3 CONECT CE2 3 CZ CD2 H4 CONECT CD2 3 CE2 CG2 H5 CONECT CG2 3 CD1 CD2 CB2 CONECT CB2 3 CG2 CA2 H7 CONECT CA2 3 CB2 N2 C2 CONECT N2 2 CA2 C1 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 C1 CONECT CA3 4 N3 C3 H8 H9 CONECT C3 3 CA3 O3 O1 CONECT O3 2 C3 H12 CONECT C1 3 N2 N3 CA1 CONECT CA1 4 C1 N1 CB1 H14 CONECT N1 3 CA1 H15 H16 CONECT CB1 4 CA1 CG1 OG1 H18 CONECT CG1 4 CB1 H19 H20 H21 CONECT OG1 2 CB1 H22 CONECT H2 1 CE1 CONECT H3 1 CD1 CONECT H4 1 CE2 CONECT H5 1 CD2 CONECT H7 1 CB2 CONECT H8 1 CA3 CONECT H9 1 CA3 CONECT O1 1 C3 CONECT H12 1 O3 CONECT H14 1 CA1 CONECT H15 1 N1 CONECT H16 1 N1 CONECT H18 1 CB1 CONECT H19 1 CG1 CONECT H20 1 CG1 CONECT H21 1 CG1 CONECT H22 1 OG1 END HET CQ1 41 HETSYN CQ1 PEPTIDE DERIVED CHROMOPHORE HETNAM CQ1 [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-azidoben HETNAM 2 CQ1 zylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic aci HETNAM 3 CQ1 d FORMUL CQ1 C15 H16 N6 O4 RESIDUE CQ2 41 CONECT CG1 4 CB1 H1 H2 H3 CONECT CB1 4 CG1 OG1 CA1 H4 CONECT OG1 2 CB1 H5 CONECT CA1 4 CB1 N1 C1 H6 CONECT N1 3 CA1 H7 H8 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 CA3 C2 CONECT CA3 4 N3 C3 H13 H14 CONECT C3 3 CA3 O3 O1 CONECT O3 1 C3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CB2 3 CA2 CG2 H20 CONECT CG2 3 CB2 CD2 CD1 CONECT CD2 3 CG2 CE2 H21 CONECT CE2 3 CD2 CZ H22 CONECT CZ 3 CE2 NH CE1 CONECT NH 3 CZ H23 H24 CONECT CE1 3 CZ CD1 H25 CONECT CD1 3 CG2 CE1 H26 CONECT H1 1 CG1 CONECT H2 1 CG1 CONECT H3 1 CG1 CONECT H4 1 CB1 CONECT H5 1 OG1 CONECT H6 1 CA1 CONECT H7 1 N1 CONECT H8 1 N1 CONECT H13 1 CA3 CONECT H14 1 CA3 CONECT O1 2 C3 H9 CONECT H20 1 CB2 CONECT H21 1 CD2 CONECT H22 1 CE2 CONECT H23 1 NH CONECT H24 1 NH CONECT H25 1 CE1 CONECT H26 1 CD1 CONECT H9 1 O1 END HET CQ2 41 HETSYN CQ2 PEPTIDE DERIVED CHROMOPHORE HETNAM CQ2 {(4Z)-4-(4-aminobenzylidene)-2-[(1R,2R)-1-amino-2-hydro HETNAM 2 CQ2 xypropyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic aci HETNAM 3 CQ2 d FORMUL CQ2 C15 H18 N4 O4 RESIDUE CQA 47 CONECT C1 3 C2 C6 CL CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 N1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 N2 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N1 H9 CONECT N1 2 C5 C9 CONECT CL 1 C1 CONECT N2 3 C7 C10 HN2 CONECT C10 3 N2 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT O 2 C13 HO CONECT C16 4 C14 N3 H161 H162 CONECT N3 3 C16 C17 C19 CONECT C17 4 N3 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT HO 1 O CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CQA 47 HETSYN CQA AMODIAQUINE, FLAVOQUINE HETNAM CQA 4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHY HETNAM 2 CQA L]PHENOL FORMUL CQA C20 H22 Cl1 N3 O1 RESIDUE CQD 38 CONECT O 1 C CONECT C 3 O CAS CA CONECT CAS 3 C NAM CD2 CONECT NAM 2 CAS CAE CONECT CAE 3 NAM CAD H1 CONECT CAD 3 CAE CAF H2 CONECT CAF 3 CAD CD2 H3 CONECT CD2 3 CAS CAF CG CONECT CG 3 CD2 OD1 CB CONECT OD1 1 CG CONECT CB 3 CG CL CA CONECT CL 1 CB CONECT CA 3 C CB N CONECT N 3 CA CAG H6 CONECT CAG 4 N CAJ H8 H9 CONECT CAJ 4 CAG NAV H10 H11 CONECT NAV 3 CAJ CAK CAL CONECT CAK 4 NAV CAH H13 H14 CONECT CAH 4 CAK OAO H15 H16 CONECT OAO 2 CAH CAI CONECT CAI 4 OAO CAL H17 H18 CONECT CAL 4 NAV CAI H19 H20 CONECT H1 1 CAE CONECT H2 1 CAD CONECT H3 1 CAF CONECT H6 1 N CONECT H8 1 CAG CONECT H9 1 CAG CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H13 1 CAK CONECT H14 1 CAK CONECT H15 1 CAH CONECT H16 1 CAH CONECT H17 1 CAI CONECT H18 1 CAI CONECT H19 1 CAL CONECT H20 1 CAL END HET CQD 38 HETNAM CQD 6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5, HETNAM 2 CQD 8-dione FORMUL CQD C15 H16 Cl1 N3 O3 RESIDUE CQE 71 CONECT F18 1 C13 CONECT C13 3 F18 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 F19 C17 CONECT F19 1 C16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 S9 CONECT S9 4 C12 O10 O11 N8 CONECT O10 1 S9 CONECT O11 1 S9 CONECT N8 3 S9 C5 H8 CONECT C5 3 N8 C6 C4 CONECT C6 3 C5 F7 C1 CONECT F7 1 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C20 CONECT C20 3 C1 N21 C24 CONECT N21 2 C20 C22 CONECT C22 3 N21 C25 S23 CONECT C25 4 C22 C30 C26 H25 CONECT C30 4 C25 C29 H301 H302 CONECT C29 4 C30 N28 H291 H292 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C29 C27 C37 CONECT C37 4 N28 C38 C39 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C37 C38 H391 H392 CONECT S23 2 C22 C24 CONECT C24 3 C20 S23 C31 CONECT C31 3 C24 C36 C32 CONECT C36 3 C31 C35 H36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 N34 H33 CONECT N34 2 C33 C35 CONECT C35 3 C36 N34 N40 CONECT N40 3 C35 C41 H40 CONECT C41 3 N40 O42 C43 CONECT O42 1 C41 CONECT C43 4 C41 H431 H432 H433 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H8 1 N8 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H25 1 C25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H36 1 C36 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H40 1 N40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET CQE 71 HETNAM CQE N-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-diflu HETNAM 2 CQE orophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5 HETNAM 3 CQE -yl]pyridin-2-yl}acetamide FORMUL CQE C30 H28 F3 N5 O3 S2 RESIDUE CQL 18 CONECT OAA 2 CAJ HOAA CONECT CLAB 1 CAI CONECT IAC 1 CAK CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD NAH HAE CONECT CAF 3 CAD CAL HAF CONECT CAG 3 CAI CAK HAG CONECT NAH 2 CAE CAM CONECT CAI 3 CLAB CAG CAL CONECT CAJ 3 OAA CAK CAM CONECT CAK 3 IAC CAG CAJ CONECT CAL 3 CAF CAI CAM CONECT CAM 3 NAH CAJ CAL CONECT HOAA 1 OAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET CQL 18 HETSYN CQL Clioquinol HETNAM CQL 5-chloro-7-iodoquinolin-8-ol FORMUL CQL C9 H5 Cl1 I1 N1 O1 RESIDUE CQP 51 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C30 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C29 CONECT C6 4 C5 O7 H6C1 H6C2 CONECT O7 2 C6 C8 CONECT C8 4 O7 C10 C31 H8 CONECT C10 4 C8 N10 H101 H102 CONECT N10 3 C10 C13 H10 CONECT C13 4 N10 C14 C31 H13 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 S16 H15 CONECT S16 4 N15 O17 O18 C19 CONECT O17 1 S16 CONECT O18 1 S16 CONECT C19 3 S16 C20 C28 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C19 C23 C27 CONECT C29 3 C5 C30 H29 CONECT C31 4 C8 C13 H311 H312 CONECT C30 3 C2 C29 H30 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H30 1 C30 END HET CQP 51 HETNAM CQP (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANE HETNAM 2 CQP SULFONYL)ISOQUINOLINE FORMUL CQP C21 H22 Cl1 N3 O3 S1 RESIDUE CQQ 66 CONECT C01 3 N02 C06 H1 CONECT N02 2 C01 C03 CONECT C03 3 N02 C04 H2 CONECT C04 3 C03 C05 H3 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 N08 C09 CONECT N08 2 C07 C12 CONECT C09 3 C07 C10 H5 CONECT C10 3 C09 N11 H6 CONECT N11 2 C10 C12 CONECT C12 3 N08 N11 N13 CONECT N13 3 C12 C14 H7 CONECT C14 3 N13 C15 C16 CONECT C15 3 C14 C19 H8 CONECT C16 3 C14 C17 H9 CONECT C17 3 C16 C18 H10 CONECT C18 3 C17 C19 H11 CONECT C19 3 C15 C18 N20 CONECT N20 3 C19 C21 H12 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 C24 C26 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 C28 H14 CONECT C26 3 C23 C27 H15 CONECT C27 3 C26 C28 H16 CONECT C28 3 C25 C27 N29 CONECT N29 3 C28 C30 H17 CONECT C30 3 N29 O31 C32 CONECT O31 1 C30 CONECT C32 4 C30 C33 H18 H19 CONECT C33 4 C32 C34 H20 H30 CONECT C34 4 C33 N35 H21 H22 CONECT N35 3 C34 C36 C37 CONECT C36 4 N35 H24 H25 H26 CONECT C37 4 N35 H27 H28 H29 CONECT H1 1 C01 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C05 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 N13 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 N20 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 N29 CONECT H18 1 C32 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C34 CONECT H24 1 C36 CONECT H25 1 C36 CONECT H26 1 C36 CONECT H27 1 C37 CONECT H28 1 C37 CONECT H29 1 C37 CONECT H30 1 C33 END HET CQQ 66 HETNAM CQQ 4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin- HETNAM 2 CQQ 3-yl)pyrimidin-2-yl]amino}phenyl)benzamide FORMUL CQQ C28 H29 N7 O2 RESIDUE CQR 33 CONECT N 3 CA1 HN1 HN2 CONECT CA1 4 N C1 HA11 HA12 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HXT 1 OXT END HET CQR 33 HETSYN CQR CHROMOPHORE (GLY-TYR-GLY) HETNAM CQR [(4Z)-2-(AMINOMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4, HETNAM 2 CQR 5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL CQR C13 H13 N3 O4 RESIDUE CQU 35 CONECT N3 3 C7 C1 HN3 CONECT C7 3 N3 C13 C12 CONECT C6 3 C2 C11 H6 CONECT C13 3 C7 C16 H13 CONECT C21 3 C22 N18 N20 CONECT C8 3 N10 N4 H8 CONECT C16 3 C13 C19 H16 CONECT C19 3 C16 C15 H19 CONECT C22 4 C21 H22 H22A H22B CONECT N18 3 C21 C14 HN18 CONECT N20 2 C21 N17 CONECT N17 2 N20 C14 CONECT C14 3 N18 N17 C12 CONECT C12 3 C7 C14 C15 CONECT C15 3 C19 C12 H15 CONECT C1 3 N3 C2 N4 CONECT C2 3 C6 C1 C5 CONECT C5 3 C2 N9 N10 CONECT N9 3 C5 C11 HN9 CONECT C11 3 C6 N9 H11 CONECT N10 2 C8 C5 CONECT N4 2 C8 C1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN18 1 N18 CONECT H15 1 C15 CONECT HN9 1 N9 CONECT H11 1 C11 END HET CQU 35 HETNAM CQU N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo HETNAM 2 CQU [2,3-d]pyrimidin-4-amine FORMUL CQU C15 H13 N7 RESIDUE CQW 30 CONECT C7 3 C13 N5 N8 CONECT C9 3 N8 N11 H9 CONECT C13 3 C7 C2 C12 CONECT C21 3 C18 C27 N22 CONECT N5 3 C7 C3 HN5 CONECT C18 4 C21 C15 H18 H18A CONECT CL1 1 C2 CONECT C2 3 C13 CL1 C3 CONECT C3 3 N5 C2 H3 CONECT N8 2 C7 C9 CONECT C12 3 C13 N11 N14 CONECT N11 2 C9 C12 CONECT N14 3 C12 C28 C15 CONECT C28 4 N14 C27 H28 H28A CONECT C27 3 C21 C28 N26 CONECT N26 2 C27 C24 CONECT C24 3 N26 N22 H24 CONECT N22 3 C21 C24 HN22 CONECT C15 4 C18 N14 H15 H15A CONECT H9 1 C9 CONECT HN5 1 N5 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H3 1 C3 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H24 1 C24 CONECT HN22 1 N22 CONECT H15 1 C15 CONECT H15A 1 C15 END HET CQW 30 HETNAM CQW 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-te HETNAM 2 CQW trahydro-1H-imidazo[4,5-c]pyridine FORMUL CQW C12 H11 Cl1 N6 RESIDUE CR 1 END HET CR 1 HETNAM CR CHROMIUM ION FORMUL CR Cr1 3+ RESIDUE CR0 40 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HG1 CONECT C1 4 CA1 N2 N3 OE1 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 H3 CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 HD21 HD22 HD23 CONECT OE1 2 C1 HE1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG1 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H3 1 C3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE1 1 OE1 END HET CR0 40 HETSYN CR0 1-(2-ETHANONE)-2-HYDROXY-2-(1-AMINO-2-METHYL-2-ETHANOL) HETSYN 2 CR0 -4-(2-DIMETHYL)ETHANE-IMIDAZOLINE-5-ONE; CHROMOPHORE (T HETSYN 3 CR0 HR-LEU-GLY) HETNAM CR0 [2-(1-AMINO-2-HYDROXYPROPYL)-2-HYDROXY-4-ISOBUTYL-5-OXO HETNAM 2 CR0 -2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALDEHYDE FORMUL CR0 C12 H21 N3 O4 RESIDUE CR1 31 CONECT C2 4 O2 C1 C3 H21 CONECT O2 2 C2 H1O2 CONECT C4 4 C5 C3 O4 H41 CONECT C5 4 C4 C6 O5 H51 CONECT C6 4 C5 O6 H61 H62 CONECT C1 4 C2 O5 N2 H11 CONECT C3 4 C2 C4 O3 H31 CONECT O3 2 C3 H1O3 CONECT O4 2 C4 H1O4 CONECT O5 2 C5 C1 CONECT N2 3 C1 C7 H1N2 CONECT O6 2 C6 H1O6 CONECT C7 3 N2 O7 O8 CONECT O7 1 C7 CONECT C8 4 O8 H81 H82 H83 CONECT O8 2 C7 C8 CONECT H21 1 C2 CONECT H1O2 1 O2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C1 CONECT H31 1 C3 CONECT H1O3 1 O3 CONECT H1O4 1 O4 CONECT H1N2 1 N2 CONECT H1O6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET CR1 31 HETNAM CR1 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCOPYRANOSE FORMUL CR1 C8 H15 N1 O7 RESIDUE CR2 33 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 HA11 HA12 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HXT 1 OXT END HET CR2 33 HETSYN CR2 CHROMOPHORE (GLY-TYR-GLY) HETNAM CR2 {(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]- HETNAM 2 CR2 5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid FORMUL CR2 C13 H13 N3 O4 RESIDUE CR3 46 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HCN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C2B CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1B 4 C2B C5B H1A H1B CONECT C2B 4 O5' C1B C3B H2A CONECT C3B 4 C2B C4B H3A H3B CONECT C4B 4 C3B C5B H4A H4B CONECT C5B 4 C1B C4B H5A H5B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HCN4 1 CN4 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H1A 1 C1B CONECT H1B 1 C1B CONECT H2A 1 C2B CONECT H3A 1 C3B CONECT H3B 1 C3B CONECT H4A 1 C4B CONECT H4B 1 C4B CONECT H5A 1 C5B CONECT H5B 1 C5B END HET CR3 46 HETSYN CR3 CRA_10433 HETNAM CR3 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-(CYCLOPENTY HETNAM 2 CR3 LOXY)BENZENOLATE FORMUL CR3 C20 H21 N3 O2 RESIDUE CR4 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' END HET CR4 31 HETSYN CR4 CRA_1144 HETNAM CR4 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENO HETNAM 2 CR4 LATE FORMUL CR4 C14 H12 N4 O1 RESIDUE CR5 24 CONECT N 3 CA1 HN1 HN2A CONECT CA1 4 N C1 HA11 HA12 CONECT C1 4 CA1 N2 N3 O4 CONECT N2 3 C1 CA2 HN2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 2 C2 HO2 CONECT CA2 3 N2 C2 O5 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O3 OXT CONECT O3 1 C CONECT O4 2 C1 HO4 CONECT O5 1 CA2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2A 1 N CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO4 1 O4 CONECT HXT 1 OXT END HET CR5 24 HETNAM CR5 (2R)-2-(AMINOMETHYL)-2,4-DIHYDROXY-5-OXO-3-(2-OXOETHYL) HETNAM 2 CR5 -2,5-DIHYDRO-1H-IMIDAZOL-3-IUM FORMUL CR5 C6 H10 N3 O5 1+ RESIDUE CR6 34 CONECT N1 3 C9 H1N1 H2N1 CONECT C2 4 O2 C1 C3 H21 CONECT O2 2 C2 H1O2 CONECT C4 4 C5 C3 O4 H41 CONECT C5 4 C4 C6 O5 H51 CONECT C6 4 C5 O6 H61 H62 CONECT C1 4 C2 O5 N2 C9 CONECT C3 4 C2 C4 O3 H31 CONECT O3 2 C3 H1O3 CONECT O4 2 C4 H1O4 CONECT O5 2 C5 C1 CONECT N2 3 C1 C7 H1N2 CONECT O6 2 C6 H1O6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 N1 C1 O9 CONECT O9 1 C9 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT H21 1 C2 CONECT H1O2 1 O2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H1O3 1 O3 CONECT H1O4 1 O4 CONECT H1N2 1 N2 CONECT H1O6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET CR6 34 HETNAM CR6 1-DEOXY-1-ACETYLAMINO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAM HETNAM 2 CR6 IDE FORMUL CR6 C9 H16 N2 O7 RESIDUE CR7 47 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD HG11 HG12 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 O1 CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT CD 4 CG1 CE HD1A HD2A CONECT CE 4 CD NZ HE1A HE2A CONECT NZ 3 CE HNZ1 HNZ2 CONECT O1 2 C3 HO1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HD1A 1 CD CONECT HD2A 1 CD CONECT HE1A 1 CE CONECT HE2A 1 CE CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HO1 1 O1 END HET CR7 47 HETSYN CR7 CHROMOPHORE (LYS-TYR-GLY) HETNAM CR7 [(4Z)-2-[(1S)-1,5-DIAMINOPENTYL]-4-(4-HYDROXYBENZYLIDEN HETNAM 2 CR7 E)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL CR7 C17 H22 N4 O4 RESIDUE CR8 42 CONECT C1 3 C2 C4 O3 CONECT C2 3 C1 C6 H2 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C7 H5 CONECT C6 3 C2 C7 H6 CONECT C7 3 C5 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C12 N15 CONECT C10 3 N11 N22 H10 CONECT O3 1 C1 CONECT N11 2 C10 C23 CONECT C12 3 C9 N13 O25 CONECT N13 3 C12 C14 C17 CONECT C14 3 N13 N15 C16 CONECT N15 2 C9 C14 CONECT C20 4 C21 C16 H201 H202 CONECT C21 3 C20 N22 C23 CONECT N22 3 C10 C21 H22 CONECT C23 3 N11 C21 H23 CONECT O25 1 C12 CONECT N 3 C16 H1 H2A CONECT C16 4 C14 C20 N H16 CONECT C 3 C17 OXT O19 CONECT C17 4 N13 C H171 H172 CONECT OXT 2 C HXT CONECT O19 1 C CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H1 1 N CONECT H2A 1 N CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HXT 1 OXT END HET CR8 42 HETSYN CR8 CHROMOPHORE (HIS-TYR-GLY) HETNAM CR8 2-[1-AMINO-2-(1H-IMIDAZOL-5-YL)ETHYL]-1-(CARBOXYMETHYL) HETNAM 2 CR8 -4-[(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-1H-IMIDA HETNAM 3 CR8 ZOL-5-OLATE FORMUL CR8 C17 H16 N5 O4 1- RESIDUE CR9 51 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT O5' 2 C5' C6B CONECT C1B 4 C2B C6B C1A H1B CONECT C2B 4 C1B C3B H2A H2B CONECT C3B 4 C2B C4B H3A H3B CONECT C4B 4 C3B C5B H4A H4B CONECT C5B 4 C4B C6B H5A H5B CONECT C6B 4 O5' C1B C5B H6B CONECT C1A 4 C1B H1AA H1AB H1AC CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT H1B 1 C1B CONECT H2A 1 C2B CONECT H2B 1 C2B CONECT H3A 1 C3B CONECT H3B 1 C3B CONECT H4A 1 C4B CONECT H4B 1 C4B CONECT H5A 1 C5B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1AC 1 C1A END HET CR9 51 HETSYN CR9 CRA_11092 HETNAM CR9 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-Y HETNAM 2 CR9 L}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE FORMUL CR9 C21 H23 F1 N4 O2 RESIDUE CRA 35 CONECT N1 3 C9 H1N1 H2N1 CONECT C2 4 O2 C1 C3 H21 CONECT O2 2 C2 H1O2 CONECT C4 4 C5 C3 O4 H41 CONECT C5 4 C4 C6 O5 H51 CONECT C6 4 C5 O6 H61 H62 CONECT C1 4 C2 O5 N2 C9 CONECT C3 4 C2 C4 O3 H31 CONECT O3 2 C3 H1O3 CONECT O4 2 C4 H1O4 CONECT O5 2 C5 C1 CONECT N2 3 C1 C7 H1N2 CONECT O6 2 C6 H1O6 CONECT C7 3 N2 O7 O8 CONECT O7 1 C7 CONECT C8 4 O8 H81 H82 H83 CONECT O8 2 C7 C8 CONECT C9 3 N1 C1 O9 CONECT O9 1 C9 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT H21 1 C2 CONECT H1O2 1 O2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H1O3 1 O3 CONECT H1O4 1 O4 CONECT H1N2 1 N2 CONECT H1O6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET CRA 35 HETNAM CRA 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCO-2-HEPTULOPYRANO HETNAM 2 CRA SONAMIDE FORMUL CRA C9 H16 N2 O8 RESIDUE CRB 32 CONECT C1 3 O11 O12 C2 CONECT O11 2 C1 HOB CONECT O12 1 C1 CONECT C2 4 C1 O2 C3 C8 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 P1 H71 H72 CONECT C8 4 C2 C6 H81 H82 CONECT P1 4 C7 O91 O92 O93 CONECT O91 1 P1 CONECT O92 2 P1 HOP2 CONECT O93 2 P1 HOP3 CONECT HOB 1 O11 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HOP2 1 O92 CONECT HOP3 1 O93 END HET CRB 32 HETSYN CRB CARBAPHOSPHONATE HETNAM CRB [1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)-1, HETNAM 2 CRB 3,4-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID FORMUL CRB C8 H15 O8 P1 RESIDUE CRC 32 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET CRC 32 HETNAM CRC CAPRIC ACID FORMUL CRC C10 H20 O2 RESIDUE CRD 11 CONECT CC1 4 CC2 HC11 HC12 HC13 CONECT CC2 3 CC1 CC3 HC2 CONECT CC3 3 CC2 CC4 HC3 CONECT CC4 3 CC3 OC1 HC4 CONECT OC1 1 CC4 CONECT HC11 1 CC1 CONECT HC12 1 CC1 CONECT HC13 1 CC1 CONECT HC2 1 CC2 CONECT HC3 1 CC3 CONECT HC4 1 CC4 END HET CRD 11 HETSYN CRD CROTONALDEHYDE HETNAM CRD (2E)-BUT-2-ENAL FORMUL CRD C4 H6 O1 RESIDUE CRE 39 CONECT C1 4 C2 C12 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 C3 C6 H51 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C1 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 H151 H152 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET CRE 39 HETSYN CRE 8-ISOPROPENYL-1,5-DIMETHYL-CYCLODECA-1,5-DIENE HETNAM CRE GERMACRENE A FORMUL CRE C15 H24 RESIDUE CRF 43 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HOG CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 NE1 HD1 CONECT CD2 3 CG2 CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE1 3 CD1 CE2 HE1 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HOG 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT OXT 2 C3 HXT CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET CRF 43 HETNAM CRF [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(1H-indol-3 HETNAM 2 CRF -ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acet HETNAM 3 CRF ic acid FORMUL CRF C17 H18 N4 O4 RESIDUE CRG 36 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HG1O CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD2 ND1 CONECT CD2 3 CG2 NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT ND1 2 CG2 CE1 CONECT NE2 3 CD2 CE1 HE2 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG1O 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT HXT 1 OXT END HET CRG 36 HETNAM CRG [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(3H-IMIDAZOL-4-YLMETHYL HETNAM 2 CRG ENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID FORMUL CRG C12 H15 N5 O4 RESIDUE CRH 52 CONECT C1 3 C2 C13 O1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C1' H3 CONECT C4 4 C3 C14 H41 H42 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C12 O8 CONECT C9 3 C12 C13 O9 CONECT C10 3 C11 C14 H10 CONECT C11 3 C5 C10 C12 CONECT C12 3 C8 C9 C11 CONECT C13 3 C1 C9 C14 CONECT C14 3 C4 C10 C13 CONECT C15 4 C7 H151 H152 H153 CONECT O1 1 C1 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT C1' 4 C3 C2' O1' H1' CONECT C2' 3 C1' C3' O2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C4M O4' H4' CONECT C1M 4 O1' H1'1 H1'2 H1'3 CONECT C4M 4 C4' H4'1 H4'2 H4'3 CONECT O1' 2 C1' C1M CONECT O2' 1 C2' CONECT O3' 2 C3' HO3 CONECT O4' 2 C4' HO4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H1'1 1 C1M CONECT H1'2 1 C1M CONECT H1'3 1 C1M CONECT H4'1 1 C4M CONECT H4'2 1 C4M CONECT H4'3 1 C4M CONECT HO3 1 O3' CONECT HO4 1 O4' END HET CRH 52 HETNAM CRH 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR HETNAM 2 CRH OXYPENTYL)-8,9-DIHYROXY-7-METHYLANTHRACENE FORMUL CRH C21 H24 O7 RESIDUE CRI 54 CONECT N 3 OH C HN CONECT OH 2 N HO1 CONECT O 1 C CONECT C 3 N O C2 CONECT C1 3 C2 C6 H7 CONECT C2 3 C C1 C3 CONECT C3 3 C2 C4 H8 CONECT C4 3 C3 C5 H9 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H10 CONECT C11 3 C5 C12 C16 CONECT C12 3 C11 C13 H17 CONECT C13 3 C12 C14 N31 CONECT C14 3 C13 C15 H18 CONECT C15 3 C14 C16 C20 CONECT C16 3 C11 C15 H19 CONECT C20 3 C15 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 C27 CONECT C23 4 N22 H24 H25 H26 CONECT C27 4 N22 H28 H29 H30 CONECT N31 3 C13 C33 H32 CONECT C33 3 N31 O34 C40 CONECT O34 1 C33 CONECT C35 3 C36 C40 H43 CONECT C36 3 C35 C37 H44 CONECT C37 3 C36 C38 C45 CONECT C38 3 C37 C39 H41 CONECT C39 3 C38 C40 H42 CONECT C40 3 C33 C35 C39 CONECT C45 4 C37 H46 H47 H48 CONECT HN 1 N CONECT HO1 1 OH CONECT H7 1 C1 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C6 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H32 1 N31 CONECT H43 1 C35 CONECT H44 1 C36 CONECT H41 1 C38 CONECT H42 1 C39 CONECT H46 1 C45 CONECT H47 1 C45 CONECT H48 1 C45 END HET CRI 54 HETNAM CRI 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC AC HETNAM 2 CRI ID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE FORMUL CRI C24 H23 N3 O4 RESIDUE CRJ 55 CONECT C2 3 C1 C3 F7 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C3 3 C2 C4 H3 CONECT C8 4 C5 N9 C10 H8 CONECT F7 1 C2 CONECT N9 3 C8 C11 HN9 CONECT C10 4 C8 F29 F30 F31 CONECT C11 4 N9 C12 C13 H11 CONECT C12 3 C11 N16 O17 CONECT C13 4 C11 S14 H131 H132 CONECT S14 4 C13 C15 O27 O28 CONECT C15 4 S14 C18 H151 H152 CONECT N16 3 C12 C24 HN16 CONECT O17 1 C12 CONECT C18 4 C15 C19 N22 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 N22 O23 CONECT N22 3 C18 C21 HN22 CONECT O23 1 C21 CONECT C24 4 N16 C25 C26 C32 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C24 C25 H261 H262 CONECT O27 1 S14 CONECT O28 1 S14 CONECT F29 1 C10 CONECT F30 1 C10 CONECT F31 1 C10 CONECT N33 1 C32 CONECT C32 2 C24 N33 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN22 1 N22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET CRJ 55 HETSYN CRJ N-(1-CYANO-CYCLOPROPYL)-3-(5-OXO-PYRROLIDIN-2-YLMETHANE HETSYN 2 CRJ SULFONYL)-2-[2,2,2-TR IFLUORO-1-(4-FLUORO-PHENYL)-ETHYL HETSYN 3 CRJ AMINO]-PROPIONAMIDE HETNAM CRJ N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]M HETNAM 2 CRJ ETHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROP HETNAM 3 CRJ HENYL)ETHYL]-L-ALANINAMIDE FORMUL CRJ C20 H22 F4 N4 O4 S1 RESIDUE CRK 38 CONECT C1 3 CA1 N2 N3 CONECT C2 3 CA2 N3 O2 CONECT C3 3 CA3 O3 H3 CONECT CA1 3 C1 CB O1 CONECT CA2 3 C2 CB2 N2 CONECT CA3 4 C3 N3 HA31 HA32 CONECT CB 4 CA1 CG HB1 HB2A CONECT CB2 3 CA2 CG2 HB2 CONECT CD2 3 CE2 CG2 HD2 CONECT CD1 3 CE1 CG2 HD1 CONECT CE 4 SD HE1A HE2A HE3 CONECT CE2 3 CD2 CZ HE2 CONECT CE1 3 CD1 CZ HE1 CONECT CG 4 CB SD HG1 HG2 CONECT CG2 3 CB2 CD2 CD1 CONECT CZ 3 CE2 CE1 OH CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT O1 1 CA1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT OH 1 CZ CONECT SD 2 CE CG CONECT H3 1 C3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB1 1 CB CONECT HB2A 1 CB CONECT HB2 1 CB2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1A 1 CE CONECT HE2A 1 CE CONECT HE3 1 CE CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HG1 1 CG CONECT HG2 1 CG END HET CRK 38 HETNAM CRK 4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-OXOE HETNAM 2 CRK THYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}BENZENOL HETNAM 3 CRK ATE FORMUL CRK C16 H15 N2 O4 S1 1- RESIDUE CRL 58 CONECT N1 3 C1 C6 HN1 CONECT C1 3 N1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 C2 C5 CONECT C2 4 N2 C3 H21 H22 CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 H41 H42 CONECT C5 4 N2 C4 H51 H52 CONECT C6 4 N1 C7 C14 H6 CONECT C7 3 C6 O3 N3 CONECT O3 1 C7 CONECT N3 3 C7 C8 HN3 CONECT C8 4 N3 C9 C10 C13 CONECT C9 2 C8 N4 CONECT N4 1 C9 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 S1 H111 H112 CONECT S1 4 C11 O4 O5 C12 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C12 4 S1 C13 H121 H122 CONECT C13 4 C8 C12 H131 H132 CONECT C14 4 C6 SI1 H141 H142 CONECT SI1 4 C14 C15 C16 C17 CONECT C15 4 SI1 H151 H152 H153 CONECT C16 4 SI1 H161 H162 H163 CONECT C17 4 SI1 H171 H172 H173 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET CRL 58 HETNAM CRL N-{(1R)-2-[(4-CYANO-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN- HETNAM 2 CRL 4-YL)AMINO]-2-OXO-1-[(TRIMETHYLSILYL)METHYL]ETHYL}MORPH HETNAM 3 CRL OLINE-4-CARBOXAMIDE FORMUL CRL C17 H30 N4 O5 S1 Si1 RESIDUE CRM 45 CONECT C2 3 O15 N3 N1 CONECT O15 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 N10 C5 CONECT N10 3 C4 C17 C9 CONECT C17 4 N10 C18 H171 H172 CONECT C18 4 C17 C20 O19 H18 CONECT C20 4 C18 C22 O21 H20 CONECT C22 4 C20 C25 O23 H22 CONECT C25 4 C22 O26 H251 H252 CONECT O26 2 C25 H26 CONECT O23 2 C22 H23 CONECT O21 2 C20 H21 CONECT O19 2 C18 H19 CONECT C9 3 N10 O16 C8 CONECT O16 1 C9 CONECT C8 3 C9 C11 N7 CONECT C11 4 C8 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O28 O27 CONECT O28 2 C13 H28 CONECT O27 1 C13 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 O14 N1 CONECT O14 1 C6 CONECT N1 3 C2 C6 H1 CONECT H3 1 N3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 O26 CONECT H23 1 O23 CONECT H21 1 O21 CONECT H19 1 O19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H28 1 O28 CONECT H1 1 N1 END HET CRM 45 HETSYN CRM CARBOXYETHYLLUMAZINE HETNAM CRM 3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIO HETNAM 2 CRM XO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID FORMUL CRM C14 H18 N4 O9 RESIDUE CRN 18 CONECT O9 2 C7 HO9 CONECT C7 3 O9 O8 C5 CONECT O8 1 C7 CONECT C5 4 C7 N1 H51 H52 CONECT N1 3 C5 C4 C2 CONECT C4 4 N1 H41 H42 H43 CONECT C2 3 N1 N6 N3 CONECT N6 2 C2 HN6 CONECT N3 3 C2 HN31 HN32 CONECT HO9 1 O9 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN6 1 N6 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET CRN 18 HETSYN CRN CREATINE HETNAM CRN N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE FORMUL CRN C4 H9 N3 O2 RESIDUE CRO 40 CONECT N1 3 CA1 HN11 H2 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HOG1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT H2 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HOG1 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH END HET CRO 40 HETSYN CRO PEPTIDE DERIVED CHROMOPHORE HETNAM CRO {2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl HETNAM 2 CRO idene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid FORMUL CRO C15 H17 N3 O5 RESIDUE CRP 38 CONECT CL0 1 C4' CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 CL0 C3' C5' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C1' C8' N H7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT N 3 C7' C HN CONECT C 3 N O C1 CONECT O 1 C CONECT C1 4 C C2 C3 C5 CONECT C2 4 C1 C3 CL1 CL2 CONECT C3 4 C1 C2 C4 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT CL1 1 C2 CONECT CL2 1 C2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT HN 1 N CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET CRP 38 HETSYN CRP CARPROPAMID HETNAM CRP ((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL] HETNAM 2 CRP -1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE FORMUL CRP C15 H18 Cl3 N1 O1 RESIDUE CRQ 41 CONECT N 2 CA1 HN1 CONECT CA1 3 N CB1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD3 HG11 HG12 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 3 CA2 CG2 HB1 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OE1 1 CD3 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CD3 3 CG1 OE1 NE1 CONECT NE1 3 CD3 HE11 HE12 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB1 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HE11 1 NE1 CONECT HE12 1 NE1 CONECT HXT 1 OXT END HET CRQ 41 HETSYN CRQ CHROMOPHORE (GLN-TYR-GLY) HETNAM CRQ [2-(3-CARBAMOYL-1-IMINO-PROPYL)-4-(4-HYDROXY-BENZYLIDEN HETNAM 2 CRQ E)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID FORMUL CRQ C16 H16 N4 O5 RESIDUE CRR 44 CONECT C5 3 C4 C20 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C20 H1 CONECT C20 3 C5 C1 N3 CONECT N3 3 C20 C19 HN3 CONECT C19 3 N3 C6 H19 CONECT C6 3 C5 C19 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C36 N1 CONECT C36 3 C8 O39 O40 CONECT O39 1 C36 CONECT O40 2 C36 HO40 CONECT N1 3 C8 C9 HN1 CONECT C9 3 N1 C35 C10 CONECT C35 3 C9 O37 O38 CONECT O37 1 C35 CONECT O38 2 C35 HO38 CONECT C10 3 C7 C9 C11 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 N2 CONECT N2 3 C17 C18 HN2 CONECT C18 3 C11 N2 H18 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT HO40 1 O40 CONECT HN1 1 N1 CONECT HO38 1 O38 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H18 1 C18 END HET CRR 44 HETSYN CRR CHROMOPYRROLIC ACID HETNAM CRR 3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID FORMUL CRR C22 H15 N3 O4 RESIDUE CRS 16 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 END HET CRS 16 HETNAM CRS M-CRESOL FORMUL CRS C7 H8 O1 RESIDUE CRT 104 CONECT C1M 4 O1 H1M1 H1M2 H1M3 CONECT O1 2 C1M C1 CONECT C1 4 O1 C2 C3 C4 CONECT C2 4 C1 H21A H22A H23 CONECT C3 4 C1 H31A H32A H33 CONECT C4 4 C1 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 3 C28 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 3 C33 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 C40 O2 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT O2 2 C38 C2M CONECT C2M 4 O2 H2M1 H2M2 H2M3 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H23 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M END HET CRT 104 HETSYN CRT RHODOVIOLASCIN HETNAM CRT SPIRILLOXANTHIN FORMUL CRT C42 H60 O2 RESIDUE CRU 40 CONECT OE1 1 CD3 CONECT CD3 3 OE1 OE2 CG1 CONECT OE2 2 CD3 HE21 CONECT CG1 4 CD3 CB1 HG11 HG12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 3 CB1 N C1 CONECT N 2 CA1 HN1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CB2 3 CA2 CG2 HB1 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG2 CE2 HD2 CONECT OXT 2 C HXT CONECT HE21 1 OE2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HN1 1 N CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB1 1 CB2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HXT 1 OXT END HET CRU 40 HETSYN CRU CHROMOPHORE (GLU-TYR-GLY) HETNAM CRU 4-[(4Z)-1-(CARBOXYMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OX HETNAM 2 CRU O-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]-4-IMINOBUTANOIC ACID FORMUL CRU C16 H15 N3 O6 RESIDUE CRV 59 CONECT C1 4 C2 F5 F6 F7 CONECT C2 4 C1 N3 C4 H2 CONECT N3 3 C2 C8 HN3 CONECT C4 3 C2 C20 C24 CONECT F5 1 C1 CONECT F6 1 C1 CONECT F7 1 C1 CONECT C8 4 N3 C9 C10 H8 CONECT C9 3 C8 N13 O14 CONECT C10 4 C8 S11 H101 H102 CONECT S11 4 C10 C12 O32 O33 CONECT C12 4 S11 C26 H121 H122 CONECT N13 3 C9 C15 HN13 CONECT O14 1 C9 CONECT C15 4 N13 C18 C19 C16 CONECT N17 3 C16 H171 H172 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C15 C18 H191 H192 CONECT C20 3 C4 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C4 C23 H24 CONECT O25 2 C22 HO25 CONECT C26 3 C12 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT O32 1 S11 CONECT O33 1 S11 CONECT C16 4 C15 N17 H161 H162 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN13 1 N13 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO25 1 O25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H161 1 C16 CONECT H162 1 C16 END HET CRV 59 HETNAM CRV N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~- HETNAM 2 CRV [(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANI HETNAM 3 CRV NAMIDE FORMUL CRV C22 H26 F3 N3 O4 S1 RESIDUE CRW 25 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 HB21 HB22 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HXT 1 OXT END HET CRW 25 HETSYN CRW CHROMOPHORE (ALA-SER-GLY) HETNAM CRW [2-(1-AMINOETHYL)-4-METHYLENE-5-OXO-4,5-DIHYDRO-1H-IMID HETNAM 2 CRW AZOL-1-YL]ACETIC ACID FORMUL CRW C8 H11 N3 O3 RESIDUE CRX 28 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT C1 4 CA1 N2 N3 O1 CONECT N2 3 C1 CA2 HN2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 HB21 HB22 CONECT O1 2 C1 HO1 CONECT OXT 2 C3 HXT CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HN2 1 N2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HO1 1 O1 CONECT HXT 1 OXT END HET CRX 28 HETSYN CRX CHROMOPHORE (ALA-SER-GLY) HETNAM CRX [2-(1-AMINOETHYL)-2-HYDROXY-4-METHYLENE-5-OXOIMIDAZOLID HETNAM 2 CRX IN-1-YL]ACETIC ACID FORMUL CRX C8 H13 N3 O4 RESIDUE CRY 14 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 O2 C1 C3 H21 CONECT C3 4 O3 C2 H31 H32 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET CRY 14 HETSYN CRY GLYCEROL HETNAM CRY PROPANE-1,2,3-TRIOL FORMUL CRY C3 H8 O3 RESIDUE CRZ 34 CONECT O19 2 C1 H19 CONECT C1 3 O19 O18 C2 CONECT O18 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C9 CONECT C6 3 N5 C17 C7 CONECT C17 3 C6 C16 H17 CONECT C7 3 C6 C14 C8 CONECT C14 3 C7 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C17 C15 H16 CONECT C8 3 C7 C9 C13 CONECT C9 3 N5 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H19 1 O19 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 END HET CRZ 34 HETSYN CRZ CARBAZOLE BUTANOIC ACID HETNAM CRZ 4-(9H-CARBAZOL-9-YL)BUTANOIC ACID FORMUL CRZ C16 H15 N1 O2 RESIDUE CS 1 END HET CS 1 HETNAM CS CESIUM ION FORMUL CS Cs1 1+ RESIDUE CS0 21 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB HBA CONECT SG 2 CB C1 CONECT C1 4 SG C2 H1 H1A CONECT C2 4 C1 O2 H2 H2A CONECT O2 2 C2 HO2 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT OXT 2 C HXT CONECT HB 1 CB CONECT HBA 1 CB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET CS0 21 HETNAM CS0 S-(2-HYDROXYETHYL)-L-CYSTEINE FORMUL CS0 C5 H11 N1 O3 S1 RESIDUE CS1 27 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 3 SD C5 C1 CONECT C5 3 CE C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 HC2 CONECT C1 3 CE C2 N1 CONECT N1 3 C1 HN11 HN12 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HC2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET CS1 27 HETSYN CS1 3-[(2-AMINOPHENYL)DITHIO]-L-ALANINE HETNAM CS1 S-(2-ANILINYL-SULFANYL)-CYSTEINE FORMUL CS1 C9 H12 N2 O2 S2 RESIDUE CS2 25 CONECT C2 4 C3 C1 O2 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O1A 2 C1 HO1A CONECT C1 3 C2 O1A O1B CONECT O1B 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1A 1 O1A CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET CS2 25 HETSYN CS2 D-MANNONATE HETNAM CS2 D-MANNONIC ACID FORMUL CS2 C6 H12 O7 RESIDUE CS3 29 CONECT OXT 2 C HO CONECT C 3 OXT CA O CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1H CONECT C1H 4 SG C1I H1H1 H1H2 CONECT C1I 4 C1H C1L H1I1 H1I2 CONECT C1L 3 C1I O1C C1M CONECT O1C 1 C1L CONECT C1M 3 C1L C1G S1K CONECT C1G 3 C1M C1E H1G CONECT S1K 2 C1M C1F CONECT C1F 3 S1K C1E H1F CONECT C1E 3 C1G C1F H1E CONECT O 1 C CONECT HO 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1H1 1 C1H CONECT H1H2 1 C1H CONECT H1I1 1 C1I CONECT H1I2 1 C1I CONECT H1G 1 C1G CONECT H1F 1 C1F CONECT H1E 1 C1E END HET CS3 29 HETSYN CS3 (R)-2-AMINO-3-(3-OXO-3-(THIOPHEN-2-YL)PROPYLTHIO)PROPAN HETSYN 2 CS3 OIC ACID HETNAM CS3 S-[3-OXO-3-(2-THIENYL)PROPYL]-L-CYSTEINE FORMUL CS3 C10 H13 N1 O3 S2 RESIDUE CS4 32 CONECT OXT 2 C HO CONECT C 3 OXT CA O CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1J CONECT C1J 4 SG C1K H1J1 H1J2 CONECT C1K 4 C1J C1N H1K1 H1K2 CONECT C1N 3 C1K O1C C1Q CONECT O1C 1 C1N CONECT C1Q 3 C1N C1I C1H CONECT C1I 3 C1Q C1P H1I CONECT C1H 3 C1Q C1G H1H CONECT C1G 3 C1H C1O H1G CONECT C1O 3 C1G CL1D C1P CONECT CL1D 1 C1O CONECT C1P 3 C1I C1O CL1E CONECT CL1E 1 C1P CONECT O 1 C CONECT HO 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1J1 1 C1J CONECT H1J2 1 C1J CONECT H1K1 1 C1K CONECT H1K2 1 C1K CONECT H1I 1 C1I CONECT H1H 1 C1H CONECT H1G 1 C1G END HET CS4 32 HETSYN CS4 (R)-2-AMINO-3-(3-(3,4-DICHLOROPHENYL)-3-OXOPROPYLTHIO)P HETSYN 2 CS4 ROPANOIC ACID HETNAM CS4 S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE FORMUL CS4 C12 H13 Cl2 N1 O3 S1 RESIDUE CS5 83 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C33 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N1 O1 CONECT N1 3 C7 C8 C11 CONECT O1 1 C7 CONECT C8 4 N1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C4 N2 O2 CONECT N2 3 C14 C15 HN2 CONECT O2 1 C14 CONECT C15 4 N2 C16 C17 H15 CONECT C16 4 C15 O3 C18 H16 CONECT C17 4 C15 C21 H171 H172 CONECT O3 2 C16 HO3 CONECT C18 4 C16 N3 H181 H182 CONECT N3 3 C18 C19 HN3 CONECT C19 4 N3 C20 H191 H192 CONECT C20 3 C19 C27 C31 CONECT C21 3 C17 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 F2 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 F1 CONECT C26 3 C21 C25 H26 CONECT C27 3 C20 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 O4 CONECT C31 3 C20 C30 H31 CONECT O4 2 C30 C32 CONECT C32 4 O4 H321 H322 H323 CONECT C33 4 C2 H331 H332 H333 CONECT F2 1 C23 CONECT F1 1 C25 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN3 1 N3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET CS5 83 HETNAM CS5 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METH HETNAM 2 CS5 OXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALA HETNAM 3 CS5 MIDE FORMUL CS5 C33 H41 F2 N3 O4 RESIDUE CS7 87 CONECT F1 1 C10 CONECT F2 1 C12 CONECT N1 3 C1 C21 HN1 CONECT C1 4 N1 C2 C7 H1 CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 N2 C6 H3 CONECT O1 2 C2 HO1 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 H41 H42 CONECT C5 4 C4 C6 O4 H5 CONECT C6 4 C3 C5 H61 H62 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 F1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 F2 C11 C13 CONECT C13 3 C8 C12 H13 CONECT C14 3 C15 C19 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C14 C18 H19 CONECT C20 3 C14 N3 O3 CONECT C21 3 N1 C18 O2 CONECT O2 1 C21 CONECT C22 4 C16 H221 H222 H223 CONECT N3 3 C20 C30 C33 CONECT O3 1 C20 CONECT O4 2 C5 C23 CONECT C23 4 O4 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 4 N3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 N3 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET CS7 87 HETNAM CS7 N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1- HETNAM 2 CS7 (3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPRO HETNAM 3 CS7 PYLISOPHTHALAMIDE FORMUL CS7 C35 H43 F2 N3 O4 RESIDUE CS8 105 CONECT OAP 2 CAP H10 CONECT CAP 4 OAP C9P CBP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1' CONECT C1' 3 S1P O1' C2' CONECT O1' 1 C1' CONECT C2' 4 C1' S3' H2'1 H2'2 CONECT S3' 2 C2' C4' CONECT C4' 4 S3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT CBP 4 CAP CDP CEP CCP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CCP 4 CBP O6A H121 H122 CONECT O6A 2 CCP P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5B CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H11 H12 CONECT C4B 4 C5B O4B C3B H4' CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H1' CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N1A N6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N6A 3 C6A HN61 HN62 CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H3 CONECT C3B 4 C4B C2B O3B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HO8 CONECT O9A 2 P3B HO9 CONECT H10 1 OAP CONECT H1 1 CAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H121 1 CCP CONECT H122 1 CCP CONECT HO5 1 O5A CONECT HO2 1 O2A CONECT H11 1 C5B CONECT H12 1 C5B CONECT H4' 1 C4B CONECT H1' 1 C1B CONECT H8 1 C8A CONECT H2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2' 1 C2B CONECT H3 1 O2B CONECT H3' 1 C3B CONECT HO8 1 O8A CONECT HO9 1 O9A END HET CS8 105 HETNAM CS8 3-THIAOCTANOYL-COENZYME A FORMUL CS8 C28 H48 N7 O17 P3 S2 RESIDUE CS9 84 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C30 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N1 O1 CONECT N1 3 C7 C8 C11 CONECT O1 1 C7 CONECT C8 4 N1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C30 4 C2 H301 H302 H303 CONECT C14 3 C4 N2 O2 CONECT N2 3 C14 C15 HN2 CONECT O2 1 C14 CONECT C15 4 N2 C16 C17 H15 CONECT C16 4 C15 O3 C27 H16 CONECT C17 4 C15 C19 H171 H172 CONECT O3 2 C16 HO3 CONECT C19 3 C17 C21 C25 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C23 F2 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 F1 CONECT C25 3 C19 C24 H25 CONECT F2 1 C22 CONECT F1 1 C24 CONECT C26 4 C18 C20 O4 H26 CONECT C18 4 C26 N3 H181 H182 CONECT N3 3 C18 C27 HN3 CONECT C20 4 C26 C27 H201 H202 CONECT C27 4 C16 N3 C20 H27 CONECT O4 2 C26 C31 CONECT C31 3 O4 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN3 1 N3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H27 1 C27 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET CS9 84 HETNAM CS9 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R) HETNAM 2 CS9 -4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLI HETNAM 3 CS9 SOPHTHALAMIDE FORMUL CS9 C34 H41 F2 N3 O4 RESIDUE CSA 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT SG 2 CB C3 CONECT C3 4 SG C2 H31 H32 CONECT C2 3 C3 O4 C1 CONECT O4 1 C2 CONECT C1 4 C2 H11 H12 H13 CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H31 1 C3 CONECT H32 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HXT 1 OXT END HET CSA 22 HETNAM CSA S-ACETONYLCYSTEINE FORMUL CSA C6 H11 N1 O3 S1 RESIDUE CSB 14 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB PB CONECT PB 1 SG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET CSB 14 HETNAM CSB CYS BOUND TO LEAD ION FORMUL CSB C3 H6 N1 O2 Pb1 S1 1+ RESIDUE CSC 50 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H11 H12 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 O1 H3'1 H3'2 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4A CONECT O4B 1 C4' CONECT N5 3 C4 C6 C8 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 N5 C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N17 C18 H16 CONECT N17 4 C16 H171 H172 H173 CONECT C18 3 C16 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 H20 CONECT O1 2 C3' C1 CONECT C1 3 O1 O2 C20 CONECT O2 1 C1 CONECT C20 4 C1 H201 H202 H203 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4A 1 O4A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H173 1 N17 CONECT H20 1 O20 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CSC 50 HETSYN CSC CEPHALOSPORIN C HETNAM CSC 4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA-BICYCLO HETNAM 2 CSC [4.2.0]OCT-2-EN-7-YLCARBAMOYL)-1-CARBOXY-BUTYL-AMMONIUM FORMUL CSC C16 H22 N3 O8 S1 1+ RESIDUE CSD 16 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 3 CB OD1 OD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 SG CONECT OD2 2 SG HD2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HD2 1 OD2 END HET CSD 16 HETSYN CSD S-CYSTEINESULFINIC ACID; S-SULFINOCYSTEINE HETNAM CSD 3-SULFINOALANINE FORMUL CSD C3 H7 N1 O4 S1 RESIDUE CSE 14 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SE HB2 HB3 CONECT SE 2 CB HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE 1 SE CONECT HXT 1 OXT END HET CSE 14 HETNAM CSE SELENOCYSTEINE FORMUL CSE C3 H7 N1 O2 Se1 RESIDUE CSF 72 CONECT C5A 4 C4A C6A N5A H5A CONECT C4A 4 C5A C3A O4A H4A CONECT C2A 4 O6A C3A C1A O1A CONECT O6A 2 C2A C6A CONECT C6A 4 C5A O6A C7A H6A CONECT C3A 4 C4A C2A F3A H3A CONECT O4A 2 C4A H4 CONECT N5A 3 C5A C10 H3 CONECT C7A 4 C6A C8A O7A H7A CONECT C8A 4 C7A C9A O8A H8A CONECT C9A 4 C8A O9A H9A1 H9A2 CONECT O9A 2 C9A H9A CONECT O8A 2 C8A H2 CONECT O7A 2 C7A H1 CONECT C1A 3 C2A OBA OAA CONECT OBA 2 C1A HBA CONECT OAA 1 C1A CONECT O1A 2 C2A PA CONECT O2A 1 PA CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H7 CONECT C6 3 N1 C5 H6 CONECT C3' 4 C2' C4' O3' H3' CONECT C2' 4 C3' C1' O2' H2' CONECT C1' 4 N1 C2' O4' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT PA 4 O1A O2A O5' O3A CONECT O5' 2 PA C5' CONECT C5' 4 C4' O5' H5' H5'' CONECT O3' 2 C3' HO3' CONECT O2' 2 C2' H8 CONECT N4 3 C4 H41 H42 CONECT O2 1 C2 CONECT O3A 2 PA H5 CONECT C10 3 N5A O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT F3A 1 C3A CONECT H5A 1 C5A CONECT H4A 1 C4A CONECT H6A 1 C6A CONECT H3A 1 C3A CONECT H4 1 O4A CONECT H3 1 N5A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9A 1 O9A CONECT H2 1 O8A CONECT H1 1 O7A CONECT HBA 1 OBA CONECT H7 1 C5 CONECT H6 1 C6 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HO3' 1 O3' CONECT H8 1 O2' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 O3A CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET CSF 72 HETSYN CSF CMP-3FNEUAC HETNAM CSF CYTIDINE-5'-MONOPHOSPHATE-3-FLUORO-N-ACETYL-NEURAMINIC HETNAM 2 CSF ACID FORMUL CSF C20 H30 F1 N4 O16 P1 RESIDUE CSG 46 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN4 HN4A CONECT N3 2 C4 C2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' HN2' HN2A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG HO1G CONECT O2G 2 PG HO2G CONECT O3G 1 PG CONECT H5 1 C5 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT HN2A 1 N2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT HO1G 1 O1G CONECT HO2G 1 O2G END HET CSG 46 HETSYN CSG 2'-amino-2'-deoxycytidine-5'-triphosphate HETNAM CSG 2'-amino-2'-deoxycytidine 5'-(tetrahydrogen triphosphat HETNAM 2 CSG e) FORMUL CSG C9 H17 N4 O13 P3 RESIDUE CSH 37 CONECT C1 4 N2 N3 CA1 H1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT CB1 4 CA1 OG2 HB11 HB12 CONECT OG2 2 CB1 HOG CONECT CB2 4 CA2 CG HB21 HB22 CONECT CG 3 CB2 ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HOG 1 OG2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 END HET CSH 37 HETNAM CSH [2-(2-HYDROXY-1-METHYL-ETHYL)-4-(1H-IMIDAZOL-4-YLMETHYL HETNAM 2 CSH )-5-OXO-IMIDAZOLIDIN-1-YL]-ACETIC ACID FORMUL CSH C11 H17 N5 O4 RESIDUE CSI 27 CONECT NE 3 CD2 CD1 HE CONECT CD2 3 NE NH NG2 CONECT CD1 4 NE CG1 HD13 HD12 CONECT NH 2 CD2 HH CONECT CB 4 CG1 NG2 CA HB CONECT CG1 4 CD1 CB HG13 HG12 CONECT NG2 3 CD2 CB HG2 CONECT N 3 CA H C7 CONECT CA 4 CB N C HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HE 1 NE CONECT HD13 1 CD1 CONECT HD12 1 CD1 CONECT HH 1 NH CONECT HB 1 CB CONECT HG13 1 CG1 CONECT HG12 1 CG1 CONECT HG2 1 NG2 CONECT H 1 N CONECT HCA 1 CA CONECT HXT 1 OXT CONECT O3 1 C7 CONECT O4 2 H12 C7 CONECT H12 1 O4 CONECT C7 3 N O3 O4 END HET CSI 27 HETNAM CSI AMINO-(2-IMINO-HEXAHYDRO-PYRIMIDIN-4-YL)-ACETIC ACID FORMUL CSI C7 H12 N4 O4 RESIDUE CSJ 28 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT CB 4 CA SG HB HBA CONECT SG 2 CB CO CONECT CO 3 SG O2 C1 CONECT O2 1 CO CONECT C1 3 CO C2 C6 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT N2 3 C2 HN2 HN2A CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HOXT 1 OXT CONECT HB 1 CB CONECT HBA 1 CB CONECT H3 1 C3 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CSJ 28 HETNAM CSJ S-[(2-aminophenyl)carbonyl]-L-cysteine FORMUL CSJ C10 H12 N2 O3 S1 RESIDUE CSK 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB1C HB2C CONECT SG 2 CB SE CONECT SE 2 SG CM CONECT CM 4 SE HM1C HM2C HM3C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HM1C 1 CM CONECT HM2C 1 CM CONECT HM3C 1 CM END HET CSK 18 HETNAM CSK S-(methylselanyl)-L-cysteine FORMUL CSK C4 H9 N1 O2 S1 Se1 RESIDUE CSL 38 CONECT P 4 O2P O1P O5' O3P CONECT O2P 2 P HOP2 CONECT O1P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C1' SE2' C3' H2' CONECT SE2' 2 C2' CA' CONECT CA' 4 SE2' HA'1 HA'2 HA'3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT HOP3 1 O3P END HET CSL 38 HETSYN CSL (D)-2'-DEOXY-2'-SE-METHYLCYTIDINE-5'-PHOSPHATE HETNAM CSL (D)-2'-METHYLSELENYL-2'-DEOXYCYTIDINE-5'-PHOSPHATE FORMUL CSL C10 H16 N3 O7 P1 Se1 RESIDUE CSM 42 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2A C3' H2' CONECT O2A 2 C2' C6' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' C6' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 O2A C4' C7' H6' CONECT C7' 4 C6' O8' H7' H7'A CONECT O8' 2 C7' C9' CONECT C9' 4 O8' H9' H9'A H9'B CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H9' 1 C9' CONECT H9'A 1 C9' CONECT H9'B 1 C9' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 CONECT HN3 1 N3 END HET CSM 42 HETNAM CSM 1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alph HETNAM 2 CSM a-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione FORMUL CSM C12 H17 N2 O10 P1 RESIDUE CSN 20 CONECT S1 4 O4 O3 O2 O1 CONECT O4 2 S1 C1 CONECT O3 1 S1 CONECT O2 1 S1 CONECT O1 2 S1 HO1 CONECT O7 2 C2 HO7 CONECT O6 1 N1 CONECT O5 1 N1 CONECT C6 3 C1 C5 H6 CONECT N1 3 O6 O5 C5 CONECT C3 3 C4 C2 H3 CONECT C1 3 O4 C6 C2 CONECT C4 3 C3 C5 H4 CONECT C2 3 O7 C3 C1 CONECT C5 3 C6 N1 C4 CONECT HO1 1 O1 CONECT HO7 1 O7 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 END HET CSN 20 HETNAM CSN N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM FORMUL CSN C6 H5 N1 O7 S1 RESIDUE CSO 15 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB OD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD 2 SG HD CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HD 1 OD END HET CSO 15 HETNAM CSO S-HYDROXYCYSTEINE FORMUL CSO C3 H7 N1 O3 S1 RESIDUE CSP 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB P CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT P 4 SG O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HO2P 1 O2P CONECT HO3P 1 O3P END HET CSP 19 HETNAM CSP S-PHOSPHOCYSTEINE FORMUL CSP C3 H8 N1 O5 P1 S1 RESIDUE CSQ 61 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 O4 C5 H3 CONECT O4 2 C3 C9 CONECT C5 4 C3 O6 C7 H5 CONECT O6 2 C5 P18 CONECT C7 4 C5 O8 C9 H7 CONECT O8 2 C7 HO8 CONECT C9 4 O4 C7 N10 H9 CONECT N10 3 C9 C11 C15 CONECT C11 3 N10 N12 O16 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 N17 CONECT C14 3 C13 C15 H14 CONECT C15 3 N10 C14 H15 CONECT O16 1 C11 CONECT N17 3 C13 HN17 HN1A CONECT P18 4 O6 O19 S20 O21 CONECT O19 1 P18 CONECT S20 2 P18 HS20 CONECT O21 2 P18 C22 CONECT C22 4 O21 C23 H22 H22A CONECT C23 4 C22 O24 C25 H23 CONECT O24 2 C23 C29 CONECT C25 4 C23 O26 C27 H25 CONECT O26 2 C25 HO26 CONECT C27 4 C25 O28 C29 H27 CONECT O28 2 C27 HO28 CONECT C29 4 O24 C27 N30 H29 CONECT N30 3 C29 C31 C35 CONECT C31 3 N30 N32 O36 CONECT N32 3 C31 C33 HN32 CONECT C33 3 N32 C34 O37 CONECT C34 3 C33 C35 H34 CONECT C35 3 N30 C34 H35 CONECT O36 1 C31 CONECT O37 1 C33 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT HS20 1 S20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HO26 1 O26 CONECT H27 1 C27 CONECT HO28 1 O28 CONECT H29 1 C29 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HN32 1 N32 END HET CSQ 61 HETNAM CSQ O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4- HETNAM 2 CSQ hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R, HETNAM 3 CSQ 3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3 HETNAM 4 CSQ ,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (R)-p HETNAM 5 CSQ hosphorothioate FORMUL CSQ C18 H24 N5 O12 P1 S1 RESIDUE CSR 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB AS CONECT AS 4 SG O1 O2 O3 CONECT O1 2 AS HO1 CONECT O2 2 AS HO2 CONECT O3 1 AS CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET CSR 19 HETNAM CSR S-ARSONOCYSTEINE FORMUL CSR C3 H8 As1 N1 O5 S1 RESIDUE CSS 15 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG HD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD 1 SD CONECT HXT 1 OXT END HET CSS 15 HETNAM CSS S-MERCAPTOCYSTEINE FORMUL CSS C3 H7 N1 O2 S2 RESIDUE CSU 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB S CONECT S 4 SG OD1 OD2 OD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 S CONECT OD2 2 S HD2 CONECT OD3 1 S CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HD2 1 OD2 END HET CSU 18 HETNAM CSU CYSTEINE-S-SULFONIC ACID FORMUL CSU C3 H7 N1 O5 S2 RESIDUE CSV 61 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 O4 C5 H3 CONECT O4 2 C3 C9 CONECT C5 4 C3 O6 C7 H5 CONECT O6 2 C5 P18 CONECT C7 4 C5 O8 C9 H7 CONECT O8 2 C7 HO8 CONECT C9 4 O4 C7 N10 H9 CONECT N10 3 C9 C11 C15 CONECT C11 3 N10 N12 O16 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 N17 CONECT C14 3 C13 C15 H14 CONECT C15 3 N10 C14 H15 CONECT O16 1 C11 CONECT N17 3 C13 HN17 HN1A CONECT P18 4 O6 O19 S20 O21 CONECT O19 1 P18 CONECT S20 2 P18 HS20 CONECT O21 2 P18 C22 CONECT C22 4 O21 C23 H22 H22A CONECT C23 4 C22 O24 C25 H23 CONECT O24 2 C23 C29 CONECT C25 4 C23 O26 C27 H25 CONECT O26 2 C25 HO26 CONECT C27 4 C25 O28 C29 H27 CONECT O28 2 C27 HO28 CONECT C29 4 O24 C27 N30 H29 CONECT N30 3 C29 C31 C35 CONECT C31 3 N30 N32 O36 CONECT N32 3 C31 C33 HN32 CONECT C33 3 N32 C34 O37 CONECT C34 3 C33 C35 H34 CONECT C35 3 N30 C34 H35 CONECT O36 1 C31 CONECT O37 1 C33 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT HS20 1 S20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HO26 1 O26 CONECT H27 1 C27 CONECT HO28 1 O28 CONECT H29 1 C29 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HN32 1 N32 END HET CSV 61 HETNAM CSV O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4- HETNAM 2 CSV hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R, HETNAM 3 CSV 3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3 HETNAM 4 CSV ,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (S)-p HETNAM 5 CSV hosphorothioate FORMUL CSV C18 H24 N5 O12 P1 S1 RESIDUE CSW 16 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 3 CB OD1 OD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OD1 2 SG H7 CONECT OD2 1 SG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT H7 1 OD1 END HET CSW 16 HETSYN CSW CYSTEINE SULFINIC ACID HETNAM CSW CYSTEINE-S-DIOXIDE FORMUL CSW C3 H7 N1 O4 S1 RESIDUE CSX 15 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 3 CB OD HG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD 1 SG CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET CSX 15 HETNAM CSX S-OXY CYSTEINE FORMUL CSX C3 H7 N1 O3 S1 RESIDUE CSY 37 CONECT C1 3 N2 N3 CA1 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT CB1 4 CA1 OG2 HB11 HB12 CONECT OG2 2 CB1 HOG CONECT CB2 3 CA2 CG HB22 CONECT CG 3 CB2 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HO CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HOG 1 OG2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO 1 OH END HET CSY 37 HETSYN CSY CHROMOPHORE (SER-TYR-GLY) HETNAM CSY [(4Z)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzy HETNAM 2 CSY lidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid FORMUL CSY C14 H15 N3 O5 RESIDUE CSZ 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SE CONECT SE 2 SG HE CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HE 1 SE END HET CSZ 15 HETNAM CSZ S-SELANYL CYSTEINE FORMUL CSZ C3 H7 N1 O2 S1 Se1 RESIDUE CT0 29 CONECT O 1 C1 CONECT C1 3 O N2 C6 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N S CONECT N 2 C3 C4 CONECT S 2 C3 C5 CONECT C5 3 S C4 H5 CONECT C4 3 N C5 H4 CONECT O2 1 C6 CONECT C6 3 C1 O2 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 C10 H8 CONECT C9 4 C8 C12 H91 H92 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C9 C11 H121 H122 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET CT0 29 HETNAM CT0 N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE FORMUL CT0 C10 H13 N3 O2 S1 RESIDUE CT1 49 CONECT C1 4 C2 H11 H12A H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT O7 1 C6 CONECT N8 3 C9 C5 HN8 CONECT C9 3 N8 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 C12 CONECT C12 4 O11 C13 C20 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C12 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C6 3 O7 C5 H6 CONECT C5 4 C4 N8 C6 H5 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H6 1 C6 CONECT H5 1 C5 END HET CT1 49 HETNAM CT1 (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTY HETNAM 2 CT1 L]CARBAMATE FORMUL CT1 C18 H27 N1 O3 RESIDUE CT2 50 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N8 C6 H5 CONECT N8 3 C5 C9 HN8 CONECT C9 3 N8 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 C12 CONECT C12 4 O11 C13 C20 C23 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C12 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C12 C22 H231 H232 CONECT C6 3 C5 O7 H6 CONECT O7 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H6 1 C6 END HET CT2 50 HETNAM CT2 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMA HETNAM 2 CT2 TE FORMUL CT2 C19 H27 N1 O3 RESIDUE CT3 66 CONECT C1A 4 C2A O1X O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1X 2 C1A H1X CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HOA6 CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HOB6 CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C4C HOC4 CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H1X 1 O1X CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOB6 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC4 1 O4C CONECT HOC6 1 O6C END HET CT3 66 HETSYN CT3 Beta-CELLOTRIOSE HETNAM CT3 beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1-> HETNAM 2 CT3 4)-beta-D-glucopyranose FORMUL CT3 C18 H32 O16 RESIDUE CT4 23 CONECT N 3 C C1 HN CONECT C 3 N N1 N2 CONECT N1 3 C C3 HN1 CONECT N2 2 C N5 CONECT C1 4 N C2 H1 H1A CONECT C2 3 C1 S C5 CONECT C3 4 N1 H3 H3A H3B CONECT S 2 C2 C4 CONECT C4 3 S N4 CL CONECT N4 2 C4 C5 CONECT C5 3 C2 N4 H5 CONECT CL 1 C4 CONECT N5 3 N2 O1 O2 CONECT O1 1 N5 CONECT O2 1 N5 CONECT HN 1 N CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 END HET CT4 23 HETNAM CT4 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitrog HETNAM 2 CT4 uanidine FORMUL CT4 C6 H8 Cl1 N5 O2 S1 RESIDUE CT5 46 CONECT C15 3 C12 C8 H15 CONECT C12 3 C15 O17 C16 CONECT O17 2 C12 C17 CONECT O18 2 C16 C18 CONECT C16 3 C12 O18 C22 CONECT C22 3 C16 C20 H22 CONECT C20 3 C22 C8 H20 CONECT C8 3 C15 C20 C4 CONECT C4 3 C8 C1 C2 CONECT C1 3 C4 C7 N5 CONECT C7 4 C1 H7C1 H7C2 H7C3 CONECT N5 2 C1 N3 CONECT C2 3 C4 N3 C6 CONECT N3 3 N5 C2 H3 CONECT C6 3 C2 C10 C9 CONECT C10 3 C6 C14 H10 CONECT C14 3 C10 C26 C13 CONECT C26 4 C14 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT C13 3 C14 O25 C11 CONECT C17 4 O17 C18 H171 H172 CONECT O25 2 C13 H25 CONECT C11 3 C13 C9 H11 CONECT C18 4 O18 C17 H181 H182 CONECT C9 3 C6 C11 O24 CONECT O24 2 C9 H24 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H3 1 N3 CONECT H10 1 C10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H25 1 O25 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H24 1 O24 END HET CT5 46 HETNAM CT5 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYR HETNAM 2 CT5 AZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL FORMUL CT5 C20 H20 N2 O4 RESIDUE CT6 39 CONECT BR1 1 C1 CONECT C1 3 BR1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 N1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N2 N4 CONECT N2 3 C9 N3 C10 CONECT N3 3 N2 C12 H3 CONECT C12 3 N3 C11 H12 CONECT C10 3 N2 C11 N1 CONECT C11 3 C12 C10 H11 CONECT N1 2 C7 C10 CONECT N4 3 C9 C13 HA CONECT C13 4 N4 C14 H131 H132 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N5 H16 CONECT N5 2 C16 C17 CONECT C17 3 N5 C18 H17 CONECT C18 3 C14 C17 H18 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H3 1 N3 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HA 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET CT6 39 HETNAM CT6 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN HETNAM 2 CT6 -4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMIN HETNAM 3 CT6 E FORMUL CT6 C18 H15 Br1 N5 1+ RESIDUE CT7 32 CONECT O3 1 S1 CONECT S1 4 O3 O2 C16 C20 CONECT O2 1 S1 CONECT C16 3 S1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 N5 CONECT N5 3 C13 C9 HN5 CONECT C9 3 N5 N2 C8 CONECT N2 3 C9 C10 N3 CONECT C10 3 N2 N1 C12 CONECT N1 2 C10 C7 CONECT C11 3 N3 C12 H11 CONECT N3 2 N2 C11 CONECT C8 3 C9 C7 H8 CONECT C7 3 N1 C8 CL1 CONECT CL1 1 C7 CONECT C12 3 C10 C11 H12 CONECT C20 4 S1 H201 H202 H203 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H14 1 C14 CONECT HN5 1 N5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET CT7 32 HETNAM CT7 (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFO HETNAM 2 CT7 NYLPHENYL)AMINE FORMUL CT7 C13 H11 Cl1 N4 O2 S1 RESIDUE CT8 38 CONECT BR1 1 C1 CONECT C1 3 BR1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 N1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N2 N4 CONECT N2 3 C9 N3 C10 CONECT N3 3 N2 C12 H3 CONECT C12 3 N3 N11 H12 CONECT C10 3 N2 N1 N11 CONECT N1 2 C7 C10 CONECT N4 3 C9 C13 HA CONECT C13 4 N4 C14 H131 H132 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N5 H16 CONECT N5 2 C16 C17 CONECT C17 3 N5 C18 H17 CONECT C18 3 C14 C17 H18 CONECT N11 2 C12 C10 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H3 1 N3 CONECT H12 1 C12 CONECT HA 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET CT8 38 HETSYN CT8 TRIAZOLOPYRIMIDINE HETNAM CT8 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN HETNAM 2 CT8 -4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN HETNAM 3 CT8 -7-AMINE FORMUL CT8 C17 H14 Br1 N6 1+ RESIDUE CT9 66 CONECT N8 3 C4 HN81 HN82 CONECT C61 4 N6 H611 H612 H613 CONECT S1 4 N6 O2 C16 O3 CONECT N6 3 C61 S1 C62 CONECT C62 4 N6 H621 H622 H623 CONECT O2 1 S1 CONECT C4 4 N8 C5 C3 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C6 C2 N7 H1 CONECT N7 3 C1 C7 HN7 CONECT C7 3 N7 C8 N1 CONECT C8 3 C7 C9 H8 CONECT N1 2 C7 C10 CONECT C10 3 N1 C11 N2 CONECT C11 3 C10 C20 C12 CONECT C20 4 C11 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C12 3 C11 N3 H12 CONECT N2 3 C10 N3 C9 CONECT N3 2 C12 N2 CONECT C9 3 C8 N2 N5 CONECT N5 3 C9 C13 HN5 CONECT C13 3 N5 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 S1 C17 C15 CONECT O3 1 S1 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H12 1 C12 CONECT HN5 1 N5 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H15 1 C15 END HET CT9 66 HETNAM CT9 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO HETNAM 2 CT9 [1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAM HETNAM 3 CT9 IDE FORMUL CT9 C23 H33 N7 O2 S1 RESIDUE CTA 98 CONECT C1 3 C2 N22 O23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 N5 C24 H4 CONECT N5 3 C4 C6 H5 CONECT C6 3 N5 C7 O32 CONECT C7 4 C6 N8 C33 H7 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 O40 CONECT C10 3 C9 C11 O41 CONECT C11 4 C10 N12 C42 H11 CONECT N12 3 C11 C13 H12 CONECT C13 3 N12 C14 O49 CONECT C14 4 C13 C15 N18 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C14 C17 C19 CONECT C19 3 N18 C20 O50 CONECT C20 4 C19 C21 N51 H20 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C1 C21 H22 CONECT O23 1 C1 CONECT C24 4 C4 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 O31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O31 2 C28 H31 CONECT O32 1 C6 CONECT C33 4 C7 C34 H331 H332 CONECT C34 3 C33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT O40 1 C9 CONECT O41 1 C10 CONECT C42 4 C11 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 N45 H441 H442 CONECT N45 3 C44 C46 H45 CONECT C46 3 N45 N47 N48 CONECT N47 3 C46 H471 H472 CONECT N48 2 C46 H48 CONECT O49 1 C13 CONECT O50 1 C19 CONECT N51 3 C20 C52 H51 CONECT C52 3 N51 O53 H52 CONECT O53 1 C52 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 N5 CONECT H7 1 C7 CONECT H8 1 N8 CONECT H11 1 C11 CONECT H12 1 N12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 N22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 O31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H45 1 N45 CONECT H471 1 N47 CONECT H472 1 N47 CONECT H48 1 N48 CONECT H51 1 N51 CONECT H52 1 C52 END HET CTA 98 HETNAM CTA CYCLOTHEONAMIDE A FORMUL CTA C36 H45 N9 O8 RESIDUE CTB 23 CONECT B 3 O1 O2 C3 CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT C3 4 B N4 H31 H32 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 4 C5 C8 H71 H72 CONECT C8 3 C7 C9 S1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 S1 H11 CONECT S1 2 C8 C11 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 N4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET CTB 23 HETNAM CTB N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID FORMUL CTB C7 H10 B1 N1 O3 S1 RESIDUE CTC 56 CONECT C1 3 O1 C2 C4B CONECT O1 1 C1 CONECT C2 3 C1 C2' C3 CONECT C2' 3 C2 O2' N2' CONECT O2' 1 C2' CONECT N2' 3 C2' HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C4A H4 CONECT N4 3 C4 C4' C4D CONECT C4' 4 N4 H4'1 H4'2 H4'3 CONECT C4D 4 N4 H4A1 H4A2 H4A3 CONECT C4A 4 C4 C5 C4B H4A CONECT C5 4 C4A C5A H51 H52 CONECT C5A 4 C5 C6 C5B H5A CONECT C6 4 C5A O6 C6' C6A CONECT O6 2 C6 HO6 CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C6A 3 C6 C7 C6B CONECT C7 3 C6A CL7 C8 CONECT CL7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C6B CONECT O10 2 C10 HO1 CONECT C6B 3 C6A C10 C11 CONECT C11 3 C6B O11 C5B CONECT O11 1 C11 CONECT C5B 3 C5A C11 C12 CONECT C12 3 C5B O12 C4B CONECT O12 2 C12 HO2 CONECT C4B 4 C1 C4A C12 O4B CONECT O4B 2 C4B HO4 CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT H4A1 1 C4D CONECT H4A2 1 C4D CONECT H4A3 1 C4D CONECT H4A 1 C4A CONECT H51 1 C5 CONECT H52 1 C5 CONECT H5A 1 C5A CONECT HO6 1 O6 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO1 1 O10 CONECT HO2 1 O12 CONECT HO4 1 O4B END HET CTC 56 HETNAM CTC 7-CHLOROTETRACYCLINE FORMUL CTC C22 H23 Cl1 N2 O8 RESIDUE CTD 31 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET CTD 31 HETNAM CTD 3-DEAZACYTIDINE FORMUL CTD C10 H14 N2 O5 RESIDUE CTE 27 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CE2 CH2 CL CONECT CL 1 CZ2 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 END HET CTE 27 HETNAM CTE 7-CHLOROTRYPTOPHAN FORMUL CTE C11 H11 Cl1 N2 O2 RESIDUE CTF 56 CONECT C1 3 C2 O3 C6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C2 3 C1 C3 O4 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT S1 4 O1 O2 N1 O3 CONECT N1 3 S1 HN1 HN1A CONECT O3 2 C1 S1 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT O4 2 C2 C7 CONECT C7 4 O4 H7 H7A H7B CONECT C8 4 C4 C9 C12 H8 CONECT C9 4 C8 C10 C15 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C5 C10 H11 H11A CONECT C12 4 C8 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 C16 C17 CONECT C15 4 C9 C14 C19 H15 CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C14 C18 C20 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C15 C18 H19 H19A CONECT C20 4 C17 C21 H20 H20A CONECT C21 2 C20 N2 CONECT N2 1 C21 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 END HET CTF 56 HETSYN CTF 2-methoxy-17beta-cyanomethylestra-1,3,5,(10)-trien-3-O- HETSYN 2 CTF sulfamate, 19-Norpregna-1,3,5(10)-triene-21-nitrile,3-[ HETSYN 3 CTF (aminosulfonyl)oxy]-2-methoxy HETNAM CTF (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trie HETNAM 2 CTF n-3-yl sulfamate FORMUL CTF C21 H28 N2 O4 S1 RESIDUE CTG 40 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 4 N1 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C6 C4 C5M O5 CONECT C5M 4 C5 H71 H72 H73 CONECT O5 2 C5 HO5 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT HO5 1 O5 CONECT H3 1 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HOP2 1 OP2 END HET CTG 40 HETNAM CTG (5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5'-MONOPHOSP HETNAM 2 CTG HATE FORMUL CTG C10 H17 N2 O10 P1 RESIDUE CTH 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB CL2 HG22 HG23 CONECT CL2 1 CG2 CONECT OG1 2 CB HG1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 OG1 END HET CTH 17 HETNAM CTH 4-CHLOROTHREONINE FORMUL CTH C4 H8 Cl1 N1 O3 RESIDUE CTI 44 CONECT C1 3 C2 C22 H1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C23 H4 CONECT C5 3 C2 C6 N9 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N9 3 C5 C12 C13 CONECT C10 3 C6 C11 C16 CONECT C11 3 C10 C12 C17 CONECT C12 3 N9 C11 H12 CONECT C13 4 N9 H13 H13A H13B CONECT C14 3 C15 C17 O20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 H16 CONECT C17 3 C11 C14 O18 CONECT O18 2 C17 C19 CONECT C19 4 O18 H19 H19A H19B CONECT O20 2 C14 C21 CONECT C21 4 O20 H21 H21A H21B CONECT C22 3 C1 C23 O24 CONECT C23 3 C4 C22 O26 CONECT O24 2 C22 C25 CONECT C25 4 O24 O26 H25 H25A CONECT O26 2 C23 C25 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 END HET CTI 44 HETSYN CTI chelerythrine HETNAM CTI 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanth HETNAM 2 CTI ridin-12-ium FORMUL CTI C21 H18 N1 O4 1+ RESIDUE CTJ 62 CONECT C 3 O CA H CONECT O 1 C CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2 H2A CONECT C3 3 C2 C4 C3' CONECT C4 3 C3 N5 C4' CONECT N5 3 C4 C6 HN5 CONECT C6 4 S1 N5 CA H6 CONECT CA 4 C C6 N10 HA CONECT N10 3 CA C11 HN10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 C14 N16 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT N16 2 C13 O17 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT O17 2 N16 C18 CONECT C18 4 O17 C19 C20 C21 CONECT N18 3 C17 HN18 HN1A CONECT C19 4 C18 H19 H19A H19B CONECT N19 2 C14 C17 CONECT C20 4 C18 H20 H20A H20B CONECT C21 3 C18 O2A O2B CONECT O2A 2 C21 HO2A CONECT O2B 1 C21 CONECT C3' 4 C3 H3' H3'A N6 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' HO4A CONECT O4B 1 C4' CONECT H 1 C CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HA 1 CA CONECT HN10 1 N10 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HO2A 1 O2A CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT HO4A 1 O4A CONECT N6 3 C3' C26 C22 CONECT C26 3 N6 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 N6 C23 H22 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 END HET CTJ 62 HETNAM CTJ 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)- HETNAM 2 CTJ 2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxo HETNAM 3 CTJ ethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl HETNAM 4 CTJ )pyridinium FORMUL CTJ C22 H25 N6 O7 S2 1+ RESIDUE CTL 25 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 N12 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C9 H10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT O11 2 C1 H11 CONECT N12 3 C2 H121 H122 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 O11 CONECT H121 1 N12 CONECT H122 1 N12 END HET CTL 25 HETSYN CTL CIS-(1R,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHA HETSYN 2 CTL LENE, CIS-(1R,2S)-2-AMINO-1-TETRALOL HETNAM CTL CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL FORMUL CTL C10 H13 N1 O1 RESIDUE CTM 51 CONECT N1 2 C2 C4 CONECT C2 3 N1 S3 C9 CONECT S3 2 C2 C5 CONECT C4 3 N1 C5 C17 CONECT C5 3 S3 C4 H5 CONECT C6 3 C11 O13 O20 CONECT C7 3 C8 C10 C14 CONECT C8 4 C7 C11 H8 H8A CONECT C9 3 C2 C15 C16 CONECT C10 3 C7 C12 C27 CONECT C11 4 C6 C8 O26 H11 CONECT C12 3 C10 C18 H12 CONECT O13 1 C6 CONECT C14 3 C7 C22 H14 CONECT C15 3 C9 C23 H15 CONECT C16 3 C9 C24 H16 CONECT C17 4 C4 O19 H17 H17A CONECT C18 3 C12 O19 C22 CONECT O19 2 C17 C18 CONECT O20 2 C6 HO20 CONECT C21 3 C23 C24 CL25 CONECT C22 3 C14 C18 H22 CONECT C23 3 C15 C21 H23 CONECT C24 3 C16 C21 H24 CONECT CL25 1 C21 CONECT O26 2 C11 C28 CONECT C27 4 C10 H27 H27A H27B CONECT C28 4 O26 C29 H28 H28A CONECT C29 4 C28 H29 H29A H29B CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO20 1 O20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET CTM 51 HETSYN CTM 3-{4-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-2-methyl HETSYN 2 CTM -phenyl}-2-(S)-ethoxy-propionic acid HETNAM CTM (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy HETNAM 2 CTM }-2-methylphenyl)-2-ethoxypropanoic acid FORMUL CTM C22 H22 Cl1 N1 O4 S1 RESIDUE CTN 30 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' END HET CTN 30 HETSYN CTN CYTIDINE HETNAM CTN 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE FORMUL CTN C9 H13 N3 O5 RESIDUE CTO 84 CONECT C11 4 C21 O51 O42 H11 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 C71 HNL CONECT C71 3 N21 O71 C81 CONECT O71 1 C71 CONECT C81 4 C71 H811 H812 H813 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HOV CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO4 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO6 CONECT C12 4 C22 O52 O43 H12 CONECT C22 4 C12 N22 C32 H22 CONECT N22 3 C22 C72 HNM CONECT C72 3 N22 O72 C82 CONECT O72 1 C72 CONECT C82 4 C72 H821 H822 H823 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HOW CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C11 C42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C12 C52 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO2 CONECT C13 4 O13 C23 O53 H13 CONECT O13 2 C13 HOD CONECT C23 4 C13 N23 C33 H23 CONECT N23 3 C23 C73 HNN CONECT C73 3 N23 O73 C83 CONECT O73 1 C73 CONECT C83 4 C73 H831 H832 H833 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HOX CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C12 C43 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO3 CONECT H11 1 C11 CONECT H21 1 C21 CONECT HNL 1 N21 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H31 1 C31 CONECT HOV 1 O31 CONECT H41 1 C41 CONECT HO4 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO6 1 O61 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HNM 1 N22 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT H32 1 C32 CONECT HOW 1 O32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO2 1 O62 CONECT H13 1 C13 CONECT HOD 1 O13 CONECT H23 1 C23 CONECT HNN 1 N23 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 CONECT H33 1 C33 CONECT HOX 1 O33 CONECT H43 1 C43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO3 1 O63 END HET CTO 84 HETSYN CTO CHITOTRIOSE HETNAM CTO TRIACETYLCHITOTRIOSE FORMUL CTO C24 H41 N3 O16 RESIDUE CTP 45 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOG3 1 O3G END HET CTP 45 HETNAM CTP CYTIDINE-5'-TRIPHOSPHATE FORMUL CTP C9 H16 N3 O14 P3 RESIDUE CTR 66 CONECT C1A 4 C2A O5A O4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A HO4A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 C2B O5B O4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C1A C4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1C 4 C2C O1C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O1C 2 C1C HO1C CONECT O2C 2 C2C HO2C CONECT O3C 2 C3C HO3C CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HO6C CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HO1C 1 O1C CONECT HO2C 1 O2C CONECT HO3C 1 O3C CONECT HO6C 1 O6C END HET CTR 66 HETSYN CTR Dextrin HETNAM CTR CELLOTRIOSE FORMUL CTR C18 H32 O16 RESIDUE CTS 28 CONECT C1 4 C2 N H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N H5 CONECT C6 4 C5 O6 C7 H6 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT N 3 C1 C5 C8 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 N C7 H81 H82 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET CTS 28 HETSYN CTS (1S,6S,7R,8R,8AR)-1,6,7,8-TETRAHYDROXYINDOLIZIDINE HETNAM CTS CASTANOSPERMINE FORMUL CTS C8 H15 N1 O4 RESIDUE CTT 87 CONECT O1B 2 C1B HO1B CONECT C1B 4 O1B C2B O5B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT O5B 2 C1B C5B CONECT C5B 4 O5B C6B C4B H5B CONECT C6B 4 C5B O6B H6B H6BA CONECT O6B 2 C6B HO6B CONECT C4B 4 C3B C5B O4B H4B CONECT O4B 2 C4B C1C CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT O5C 2 C1C C5C CONECT C5C 4 O5C C6C C4C H5C CONECT C6C 4 C5C O6C H6C H6CA CONECT O6C 2 C6C HO6C CONECT C4C 4 C3C C5C O4C H4C CONECT O4C 2 C4C C1D CONECT C1D 4 O4C C2D O5D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT O5D 2 C1D C5D CONECT C5D 4 O5D C6D C4D H5D CONECT C6D 4 C5D O6D H6D H6DA CONECT O6D 2 C6D HO6D CONECT C4D 4 C3D C5D O4D H4D CONECT O4D 2 C4D C1E CONECT C1E 4 O4D C2E O5E H1E CONECT C2E 4 C1E O2E C3E H2E CONECT O2E 2 C2E HO2E CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E HO3E CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C4E HO4E CONECT O5E 2 C1E C5E CONECT C5E 4 C4E O5E C6E H5E CONECT C6E 4 C5E O6E H6E H6EA CONECT O6E 2 C6E HO6E CONECT HO1B 1 O1B CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT HO6B 1 O6B CONECT H4B 1 C4B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT HO6C 1 O6C CONECT H4C 1 C4C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H5D 1 C5D CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT HO6D 1 O6D CONECT H4D 1 C4D CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H4E 1 C4E CONECT HO4E 1 O4E CONECT H5E 1 C5E CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT HO6E 1 O6E END HET CTT 87 HETSYN CTT CELLOTETRAOSE HETNAM CTT beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1-> HETNAM 2 CTT 4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose FORMUL CTT C24 H42 O21 RESIDUE CTV 26 CONECT C1 4 C3 H1 H1A H15 CONECT N1 1 C10 CONECT C2 4 C3 H2 H2A H2B CONECT C3 3 C1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 C9 CONECT C8 3 C7 C10 H8 CONECT C9 4 C7 H9 H9A H9B CONECT C10 2 N1 C8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H15 1 C1 END HET CTV 26 HETSYN CTV citralva HETNAM CTV (2Z)-3,7-dimethylocta-2,6-dienenitrile FORMUL CTV C10 H15 N1 RESIDUE CTW 69 CONECT CBH 3 OAF CBJ NAZ CONECT OAF 1 CBH CONECT CBJ 3 CBH CAP CAQ CONECT CAP 3 CBJ CAN H26 CONECT CAN 3 CAP CBI H27 CONECT CBI 3 CAN FAM CAO CONECT FAM 1 CBI CONECT CAO 3 CBI CAQ H28 CONECT CAQ 3 CBJ CAO H29 CONECT NAZ 3 CBH CBL H25 CONECT CBL 4 NAZ CBE CAX H23 CONECT CBE 3 CBL OAC OAJ CONECT OAC 1 CBE CONECT CAX 4 CBL CAU H21 H22 CONECT CAU 4 CAX CBG H19 H20 CONECT CBG 3 CAU OAE N CONECT OAE 1 CBG CONECT OAJ 2 CBE H24 CONECT PBN 4 OAL OAG OBB NBA CONECT OAL 1 PBN CONECT OAG 2 PBN H9 CONECT OBB 2 PBN CAS CONECT CAS 4 OBB CAR H10 H11 CONECT CAR 4 CAS CB H12 H13 CONECT CB 4 CAR CA H14 H15 CONECT CA 4 CB C N H16 CONECT C 3 CA OXT O CONECT OXT 2 C H17 CONECT O 1 C CONECT N 3 CBG CA H18 CONECT NBA 3 PBN CBM H8 CONECT CBM 4 NBA CBF CAW H6 CONECT CBF 3 CBM OAK OAD CONECT OAK 1 CBF CONECT CAW 4 CBM CAT H4 H5 CONECT CAT 4 CAW CBC H2 H3 CONECT CBC 3 CAT OAA OAH CONECT OAA 1 CBC CONECT OAH 2 CBC H1 CONECT OAD 2 CBF H7 CONECT H26 1 CAP CONECT H27 1 CAN CONECT H28 1 CAO CONECT H29 1 CAQ CONECT H25 1 NAZ CONECT H23 1 CBL CONECT H21 1 CAX CONECT H22 1 CAX CONECT H19 1 CAU CONECT H20 1 CAU CONECT H24 1 OAJ CONECT H9 1 OAG CONECT H10 1 CAS CONECT H11 1 CAS CONECT H12 1 CAR CONECT H13 1 CAR CONECT H14 1 CB CONECT H15 1 CB CONECT H16 1 CA CONECT H17 1 OXT CONECT H18 1 N CONECT H8 1 NBA CONECT H6 1 CBM CONECT H4 1 CAW CONECT H5 1 CAW CONECT H2 1 CAT CONECT H3 1 CAT CONECT H1 1 OAH CONECT H7 1 OAD END HET CTW 69 HETNAM CTW N-(4-fluorobenzoyl)-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3 HETNAM 2 CTW -dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norva HETNAM 3 CTW line FORMUL CTW C22 H29 F1 N3 O13 P1 RESIDUE CTX 57 CONECT CA 4 CB HA1 HA2 HA3 CONECT CB 4 CA C20 HB1 HB2 CONECT OL 2 CA1 C1 CONECT CA1 4 OL CB1 HA11 HA12 CONECT CB1 4 CA1 NI HB11 HB12 CONECT C1 3 OL C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C6 3 C1 C5 H6 CONECT C4 3 C3 C5 C7 CONECT C7 3 C4 C8 C20 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 3 CB C7 C18 CONECT NI 3 CB1 C21 C22 CONECT C21 4 NI H211 H212 H213 CONECT C22 4 NI H221 H222 H223 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET CTX 57 HETSYN CTX TRANS FORM OF TAMOXIFEN HETNAM CTX (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHY HETNAM 2 CTX LETHANAMINE FORMUL CTX C26 H29 N1 O1 RESIDUE CTY 121 CONECT C10 4 C11 C9 C34 H10 CONECT C11 4 C10 C12 O12 H11 CONECT C12 4 C11 C13 C35 O13 CONECT C13 4 C12 O2 C36 H13 CONECT O2 2 C13 C1 CONECT C2 4 C3 C1 C30 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C31 H4 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 C7 C32 O10 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C33 H8 CONECT C9 3 C10 C8 O11 CONECT O11 1 C9 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT O3 2 C3 C14 CONECT O7 2 C5 C22 CONECT C34 4 C10 H341 H342 H343 CONECT C33 4 C8 H331 H332 H333 CONECT C35 4 C12 H351 H352 H353 CONECT O12 2 C11 HO12 CONECT O13 2 C12 HO13 CONECT C36 4 C13 C37 H361 H362 CONECT C30 4 C2 H301 H302 H303 CONECT C32 4 C6 H321 H322 H323 CONECT O10 2 C6 C38 CONECT C22 4 O7 C23 O9 H22 CONECT C23 4 C22 C24 O8 H23 CONECT C24 4 C23 C25 N1 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C22 C26 CONECT N1 3 C24 C28 C29 CONECT C27 4 C26 H271 H272 H273 CONECT O8 2 C23 HO8 CONECT C28 4 N1 H281 H282 H283 CONECT C14 4 O3 C15 O4 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O5 C19 CONECT C17 4 C16 C18 O6 H17 CONECT C18 4 C17 O4 C21 H18 CONECT O4 2 C14 C18 CONECT O5 2 C16 C20 CONECT O6 2 C17 HO6 CONECT C20 4 O5 H201 H202 H203 CONECT C29 4 N1 H291 H292 H293 CONECT C21 4 C18 H211 H212 H213 CONECT C37 4 C36 H371 H372 H373 CONECT C31 4 C4 H311 H312 H313 CONECT C19 4 C16 H191 H192 H193 CONECT C38 4 O10 H381 H382 H383 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO8 1 O8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO6 1 O6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET CTY 121 HETNAM CTY CLARITHROMYCIN FORMUL CTY C38 H69 N1 O13 RESIDUE CTZ 54 CONECT N1 2 C2 C9 CONECT C2 4 N1 C3 C10 O33 CONECT C3 3 C2 N4 O18 CONECT N4 3 C3 C5 C9 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 N7 C19 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C26 CONECT C9 3 N1 N4 C8 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 2 C14 H17 CONECT O18 1 C3 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 H25 CONECT C26 4 C8 C27 H261 H262 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT O33 2 C2 H33 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 END HET CTZ 54 HETSYN CTZ 8-BENZYL-2-HYDROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PH HETSYN 2 CTZ ENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE HETNAM CTZ C2-HYDROXY-COELENTERAZINE FORMUL CTZ C26 H21 N3 O4 RESIDUE CU 1 END HET CU 1 HETNAM CU COPPER (II) ION FORMUL CU Cu1 2+ RESIDUE CU1 1 END HET CU1 1 HETNAM CU1 COPPER (I) ION FORMUL CU1 Cu1 1+ RESIDUE CU3 1 END HET CU3 1 HETNAM CU3 COPPER (III) ION FORMUL CU3 Cu1 3+ RESIDUE CU9 96 CONECT N1 4 C2 C6 C43 C47 CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 4 N1 C5 C36 H6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 O37 CONECT C9 3 C8 C10 O11 CONECT C10 3 C5 C9 H10 CONECT O11 2 C9 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 O39 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 4 C16 C19 H18 H18A CONECT C19 4 C18 N20 C24 H19 CONECT N20 4 C19 C21 C44 C45 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 C28 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 O40 CONECT C27 3 C26 C28 O42 CONECT C28 3 C24 C27 O29 CONECT O29 2 C28 C30 CONECT C30 3 O29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C36 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT C36 4 C6 C33 H36 H36A CONECT O37 2 C8 C38 CONECT C38 4 O37 H38 H38A H38B CONECT O39 2 C13 C48 CONECT O40 2 C26 C41 CONECT C41 4 O40 H41 H41A H41B CONECT O42 2 C27 C46 CONECT C43 4 N1 H43 H43A H43B CONECT C44 4 N20 H44 H44A H44B CONECT C45 4 N20 H45 H45A H45B CONECT C46 4 O42 H46 H46A H46B CONECT C47 4 N1 H47 H47A H47B CONECT C48 4 O39 H48 H48A H48B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 END HET CU9 96 HETSYN CU9 metocurine HETNAM CU9 6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocurar HETNAM 2 CU9 an-2,2'-diium FORMUL CU9 C40 H48 N2 O6 2+ RESIDUE CUA 2 CONECT CU1 1 CU2 CONECT CU2 1 CU1 END HET CUA 2 HETNAM CUA DINUCLEAR COPPER ION FORMUL CUA Cu2 RESIDUE CUB 20 CONECT C3Z 4 C2Z C4Z H31 H32 CONECT C2Z 4 C3Z C1Z H21 H22 CONECT C1Z 4 C2Z NZ H11 H12 CONECT NZ 3 C1Z CU CZ CONECT CU 1 NZ CONECT MO 4 S CZ OM2 OM1 CONECT S 2 MO CZ CONECT CZ 4 NZ MO S OM2 CONECT OM2 2 MO CZ CONECT C4Z 4 C3Z H41 H42 H43 CONECT OM1 1 MO CONECT H31 1 C3Z CONECT H32 1 C3Z CONECT H21 1 C2Z CONECT H22 1 C2Z CONECT H11 1 C1Z CONECT H12 1 C1Z CONECT H41 1 C4Z CONECT H42 1 C4Z CONECT H43 1 C4Z END HET CUB 20 HETNAM CUB CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER FORMUL CUB C5 H9 Cu1 Mo1 N1 O2 S1 5+ RESIDUE CUC 26 CONECT N 3 CA HN HNA CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 4 CA C2 C6 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HOXT 1 OXT END HET CUC 26 HETNAM CUC CYCLOHEXYLGLYCYL FORMUL CUC C8 H15 N1 O2 RESIDUE CUD 24 CONECT C2 3 N1 N3 O2 CONECT C4 3 C5 N4 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA N1 HB HBA CONECT N1 3 C2 C6 CB CONECT N4 3 C4 HN4 HN4A CONECT N3 2 C2 C4 CONECT O2 1 C2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HNA 1 N CONECT HXT 1 OXT END HET CUD 24 HETNAM CUD 3-(4-amino-2-oxopyrimidin-1(2H)-yl)-D-alanine FORMUL CUD C7 H10 N4 O3 RESIDUE CUE 28 CONECT OAA 1 CAN CONECT OAB 2 CAL H1 CONECT OAC 2 CAM H2 CONECT CAD 3 CAF CAL H3 CONECT CAE 3 CAG CAM H4 CONECT CAF 3 CAD CAQ H5 CONECT CAG 3 CAE CAR H6 CONECT CAH 3 CAL CAO H7 CONECT CAI 3 CAM CAP H8 CONECT OAJ 2 CAN CAO CONECT OAK 2 CAP CAS CONECT CAL 3 OAB CAD CAH CONECT CAM 3 OAC CAE CAI CONECT CAN 3 OAA OAJ CAT CONECT CAO 3 CAH OAJ CAQ CONECT CAP 3 CAI OAK CAR CONECT CAQ 3 CAF CAO CAS CONECT CAR 3 CAG CAP CAT CONECT CAS 3 OAK CAQ CAT CONECT CAT 3 CAN CAR CAS CONECT H1 1 OAB CONECT H2 1 OAC CONECT H3 1 CAD CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 CAH CONECT H8 1 CAI END HET CUE 28 HETSYN CUE 3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one HETNAM CUE Coumestrol FORMUL CUE C15 H8 O5 RESIDUE CUF 83 CONECT C1 3 O1 C2 C6 CONECT F1 1 C11 CONECT N1 3 CU1 C7 C8 CONECT O1 2 C1 CU1 CONECT CU1 4 N1 O1 N2 O2 CONECT C2 3 C1 C3 H1 CONECT F2 1 C10 CONECT N2 3 CU1 C13 C14 CONECT O2 2 CU1 C20 CONECT C3 3 C2 O3 C4 CONECT N3 3 C22 C23 C27 CONECT O3 2 C3 C21 CONECT C4 3 C3 C5 H2 CONECT N4 3 C29 C30 C34 CONECT O4 2 C18 C28 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 C7 CONECT C7 3 N1 C6 H4 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H5 CONECT C10 3 F2 C9 C11 CONECT C11 3 F1 C10 C12 CONECT C12 3 C11 C13 H6 CONECT C13 3 N2 C8 C12 CONECT C14 3 N2 C15 H7 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 O4 C17 C19 CONECT C19 3 C18 C20 H10 CONECT C20 3 O2 C15 C19 CONECT C21 4 O3 C22 H11 H12 CONECT C22 4 N3 C21 H13 H14 CONECT C23 4 N3 C24 H15 H16 CONECT C24 4 C23 C25 H17 H18 CONECT C25 4 C24 C26 H19 H20 CONECT C26 4 C25 C27 H21 H22 CONECT C27 4 N3 C26 H23 H24 CONECT C28 4 O4 C29 H25 H26 CONECT C29 4 N4 C28 H27 H28 CONECT C30 4 N4 C31 H29 H30 CONECT C31 4 C30 C32 H31 H32 CONECT C32 4 C31 C33 H33 H34 CONECT C33 4 C32 C34 H35 H36 CONECT C34 4 N4 C33 H37 H38 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C19 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 C32 CONECT H34 1 C32 CONECT H35 1 C33 CONECT H36 1 C33 CONECT H37 1 C34 CONECT H38 1 C34 END HET CUF 83 HETSYN CUF N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5 HETSYN 2 CUF -difluoro-1,2-phenylenediamine-Copper (II) HETNAM CUF [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappa HETNAM 2 CUF N)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenol HETNAM 3 CUF ato-kappaO}(2-)]copper (II) FORMUL CUF C34 H38 Cu1 F2 N4 O4 RESIDUE CUK 6 CONECT S1 4 CU1 CU2 CU3 CU4 CONECT CU1 2 S1 S2 CONECT S2 2 CU1 CU4 CONECT CU2 1 S1 CONECT CU3 1 S1 CONECT CU4 2 S1 S2 END HET CUK 6 HETNAM CUK [4Cu:2S] cluster FORMUL CUK Cu4 S2 RESIDUE CUL 3 CONECT CU 2 CL1 CL2 CONECT CL1 1 CU CONECT CL2 1 CU END HET CUL 3 HETNAM CUL COPPER (II) CHLORIDE FORMUL CUL Cl2 Cu1 RESIDUE CUM 6 CONECT CU 1 S CONECT S 2 CU MO CONECT MO 3 S OM2 OM1 CONECT OM2 2 MO HO2 CONECT OM1 1 MO CONECT HO2 1 OM2 END HET CUM 6 HETNAM CUM CU(I)-S-MO(VI)(=O)OH CLUSTER FORMUL CUM Cu1 H1 Mo1 O2 S1 7+ RESIDUE CUN 6 CONECT CU 1 S CONECT S 2 CU MO CONECT MO 3 S OM2 OM1 CONECT OM2 2 MO HO2 CONECT OM1 1 MO CONECT HO2 1 OM2 END HET CUN 6 HETNAM CUN CU(I)-S-MO(IV)(=O)OH CLUSTER FORMUL CUN Cu1 H1 Mo1 O2 S1 5+ RESIDUE CUO 4 CONECT CU1 2 O1 O2 CONECT CU2 2 O1 O2 CONECT O1 2 CU1 CU2 CONECT O2 2 CU1 CU2 END HET CUO 4 HETSYN CUO CU-O2-CU LINKAGE HETNAM CUO CU2-O2 CLUSTER FORMUL CUO Cu2 O2 RESIDUE CUP 34 CONECT O3 1 C8 CONECT C8 3 O3 O2 C9 CONECT O2 2 C8 CU1 CONECT C9 4 C8 C10 N1 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT N1 3 C9 CU1 C1 CONECT CU1 3 O2 N1 O1 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 O1 C6 CONECT O1 2 CU1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 END HET CUP 34 HETNAM CUP (N-SALICYLIDEN-L-PHENYLALANATO)-COPPER(II) FORMUL CUP C16 H13 Cu1 N1 O3 RESIDUE CUR 47 CONECT O16 2 C15 H1 CONECT C15 3 O16 C17 C10 CONECT C17 3 C15 C18 H3 CONECT C18 3 C17 C19 H4 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H6 CONECT C23 3 C24 C22 H7 CONECT C22 3 C23 O4' C21 CONECT O4' 2 C22 H8 CONECT C21 3 C22 O26 C20 CONECT O26 2 C21 C27 CONECT C27 4 O26 H9 H10 H11 CONECT C20 3 C19 C21 H12 CONECT C10 3 C15 C9 H13 CONECT C9 3 C10 O2 C8 CONECT O2 1 C9 CONECT C8 3 C9 C7 H14 CONECT C7 3 C8 C1 H15 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H16 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C3O CONECT C3O 4 O3 H17 H18 H19 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 H20 CONECT C5 3 C4 C6 H21 CONECT C6 3 C1 C5 H22 CONECT H1 1 O16 CONECT H3 1 C17 CONECT H4 1 C18 CONECT H6 1 C24 CONECT H7 1 C23 CONECT H8 1 O4' CONECT H9 1 C27 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C20 CONECT H13 1 C10 CONECT H14 1 C8 CONECT H15 1 C7 CONECT H16 1 C2 CONECT H17 1 C3O CONECT H18 1 C3O CONECT H19 1 C3O CONECT H20 1 O4 CONECT H21 1 C5 CONECT H22 1 C6 END HET CUR 47 HETSYN CUR Curcumin, enol form HETNAM CUR (1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl) HETNAM 2 CUR hepta-1,4,6-trien-3-one FORMUL CUR C21 H20 O6 RESIDUE CUS 33 CONECT O2 2 C8 CU1 CONECT C8 3 O2 O3 C9 CONECT O3 1 C8 CONECT C9 4 C8 C10 N1 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C16 C12 H11 CONECT C16 4 C11 H161 H162 H163 CONECT C12 4 C11 H121 H122 H123 CONECT N1 3 C9 CU1 C1 CONECT CU1 3 O2 N1 O1 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 O1 C6 CONECT O1 2 CU1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H6 1 C6 END HET CUS 33 HETNAM CUS (N-SALICYLIDEN-L-LEUCINATO)-COPPER(II) FORMUL CUS C13 H15 Cu1 N1 O3 RESIDUE CUZ 5 CONECT CU1 3 CU3 CU4 S1 CONECT CU2 3 CU3 CU4 S1 CONECT CU3 4 CU1 CU2 CU4 S1 CONECT CU4 4 CU1 CU2 CU3 S1 CONECT S1 4 CU1 CU2 CU3 CU4 END HET CUZ 5 HETNAM CUZ (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION FORMUL CUZ Cu4 S1 RESIDUE CV1 57 CONECT N1 3 C2 C6 C1D CONECT BR1 1 C8 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 BR1 N7 N9 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O5D CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB H1B CONECT C1D 4 N1 C2D O4D H1D CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA H2A CONECT O2B 1 PB CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PB C5D CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H1' 1 C1' CONECT H1D 1 C1D CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4' 1 C4' CONECT H4D 1 C4D CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H2A 1 O2A CONECT H1B 1 O1B END HET CV1 57 HETSYN CV1 8-BROMO-CYCLIC-ADP-RIBOSE HETNAM CV1 (2R,3R,4S,5R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,14, HETNAM 2 CV1 15-tetrahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1 HETNAM 3 CV1 -azonia-8,10-diphosphapentacyclo[18.3.1.1^2,5^.1^13,16^ HETNAM 4 CV1 .0^17,21^]hexacosa-1(24),18,20,22-tetraene-8,10-diolate HETNAM 5 CV1 8,10-dioxide FORMUL CV1 C15 H21 Br1 N5 O13 P2 1+ RESIDUE CVB 23 CONECT B 3 OB1 OB2 CP1 CONECT OB1 2 B HO11 CONECT OB2 2 B HO21 CONECT CP1 3 B CP2 CP6 CONECT CP2 3 CP1 CP3 HC21 CONECT CP3 3 CP2 CP4 HC31 CONECT CP4 3 CP3 CX1 CP5 CONECT CX1 3 CP4 CX2 HX11 CONECT CX2 3 CX1 CX3 HX21 CONECT CX3 3 CX2 OX1 OX2 CONECT OX1 2 CX3 H11 CONECT OX2 1 CX3 CONECT CP5 3 CP4 CP6 HC51 CONECT CP6 3 CP1 CP5 HC61 CONECT HO11 1 OB1 CONECT HO21 1 OB2 CONECT HC21 1 CP2 CONECT HC31 1 CP3 CONECT HX11 1 CX1 CONECT HX21 1 CX2 CONECT H11 1 OX1 CONECT HC51 1 CP5 CONECT HC61 1 CP6 END HET CVB 23 HETNAM CVB 4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID FORMUL CVB C9 H9 B1 O4 RESIDUE CVD 56 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 C15 HA CONECT C2 4 C1 O2 H21C H22C CONECT O2 2 C2 C3 CONECT C3 3 O2 C14 C4 CONECT C14 3 C3 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C6 H12 CONECT C6 3 C12 C4 N1 CONECT C4 3 C3 C6 C5 CONECT C5 3 C4 C8 C7 CONECT C8 3 C5 C11 H8 CONECT C11 3 C8 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C7 H91 CONECT C7 3 C5 C9 N1 CONECT N1 3 C6 C7 HN1 CONECT C15 4 C1 N2 H151 H152 CONECT N2 3 C15 C16 H2 CONECT C16 4 N2 C17 H161 H162 CONECT C17 4 C16 O3 H171 H172 CONECT O3 2 C17 C18 CONECT C18 3 O3 C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 O4 CONECT O4 2 C19 C24 CONECT C24 4 O4 H241 H242 H243 CONECT H1 1 O1 CONECT HA 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H2 1 N2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN1 1 N1 END HET CVD 56 HETSYN CVD CARVEDILOL HETNAM CVD (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETH HETNAM 2 CVD YLAMINO]PROPAN-2-OL FORMUL CVD C24 H26 N2 O4 RESIDUE CVI 58 CONECT C1 3 C2 C8 C14 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 C7 H61 CONECT C7 3 C2 C6 H71 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT C14 3 C1 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 N3 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C20 4 N1 H201 H202 H203 CONECT C21 4 N1 H211 H212 H213 CONECT C22 4 N2 H221 H222 H223 CONECT C23 4 N2 H231 H232 H233 CONECT C24 4 N3 H241 H242 H243 CONECT C25 4 N3 H251 H252 H253 CONECT N1 3 C5 C20 C21 CONECT N2 3 C11 C22 C23 CONECT N3 3 C17 C24 C25 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET CVI 58 HETNAM CVI CRYSTAL VIOLET FORMUL CVI C25 H30 N3 1+ RESIDUE CVM 73 CONECT C1 4 C2 O12 H11C H12C CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C6 H41C H42C CONECT C6 4 C4 C7 C11 H6 CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C6 C10 H111 H112 CONECT O12 2 C1 C13 CONECT C13 4 O12 O14 C18 H13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C19 H15 CONECT C16 4 C15 C17 O23 H16 CONECT C17 4 C16 C18 O21 H17 CONECT C18 4 C13 C17 O22 H18 CONECT C19 4 C15 O20 H191 H192 CONECT O20 2 C19 H20 CONECT O21 2 C17 H21 CONECT O22 2 C18 H22 CONECT O23 2 C16 C24 CONECT C24 4 O23 O25 C29 H24 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 C30 H26 CONECT C27 4 C26 C28 O32 H27 CONECT C28 4 C27 C29 O33 H28 CONECT C29 4 C24 C28 O34 H29 CONECT C30 4 C26 O31 H301 H302 CONECT O31 2 C30 H31 CONECT O32 2 C27 H32 CONECT O33 2 C28 H33 CONECT O34 2 C29 H34 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H17 1 C17 CONECT H21 1 O21 CONECT H22 1 O22 CONECT H20 1 O20 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H28 1 C28 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H34 1 O34 CONECT H31 1 O31 END HET CVM 73 HETSYN CVM 4-CYCLOHEXYLBUTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLU HETSYN 2 CVM COPYRANOSIDE HETNAM CVM CYMAL-4 FORMUL CVM C22 H40 O11 RESIDUE CVR 58 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 2 C6 HN6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O5D CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT C1D 4 N1 C2D C4X H1D CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4D 4 C3D C4X C5D H4D CONECT C4X 4 C1D C4D H4X H4XA CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PB C5D CONECT H2 1 C2 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT H1D 1 C1D CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2B 1 O2B CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4' 1 C4' CONECT H4D 1 C4D CONECT H4X 1 C4X CONECT H4XA 1 C4X CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5D 1 C5D CONECT H5DA 1 C5D END HET CVR 58 HETNAM CVR Cyclic adenosine 5'-diphosphocarbocyclic ribose FORMUL CVR C16 H23 N5 O12 P2 RESIDUE CVU 23 CONECT C1 4 O1 C2 H1 HC1 CONECT O1 2 C1 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 H61 H62 H63 CONECT H1 1 C1 CONECT HC1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET CVU 23 HETSYN CVU 6-deoxy-L-tagatose HETNAM CVU L-Fuculose open form FORMUL CVU C6 H12 O5 RESIDUE CVX 22 CONECT C5 4 C4 H51C H52C H53C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 O3 H21C H22C CONECT O3 2 C2 P CONECT P 4 O3 C1 O2 OX0 CONECT C1 4 P H11C H12C H13C CONECT O2 1 P CONECT OX0 2 P HX0 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT HX0 1 OX0 END HET CVX 22 HETNAM CVX O-BUTLYLMETHYLPHOSPHONIC ACID ESTER GROUP FORMUL CVX C5 H13 O3 P1 RESIDUE CW1 98 CONECT OAH 1 CAL CONECT CAL 3 OAH OAX HAL CONECT OAX 2 CAL CAN CONECT CAN 4 OAX CAQ HAN HANA CONECT CAQ 4 CAN CBR HAQ HAQA CONECT CBR 4 CAQ CAG OBC CBM CONECT CAG 4 CBR HAG HAGA HAGB CONECT OBC 2 CBR CBT CONECT CBT 4 OBC CBK OBB CBN CONECT CBK 4 CBT OAY CAT HBK CONECT OAY 2 CBK CBL CONECT CAT 4 CBK OAV HAT HATA CONECT OAV 2 CAT CAA CONECT CAA 4 OAV HAA HAAA HAAB CONECT OBB 2 CBT CBM CONECT CBM 4 CBR OBB OAZ HBM CONECT OAZ 2 CBM CBN CONECT CBN 4 CBT OAZ CBI HBN CONECT CBI 4 CBN OAI CBL HBI CONECT OAI 2 CBI HOAI CONECT CBL 4 OAY CBI OBA HBL CONECT OBA 2 CBL CBQ CONECT CBQ 4 OBA CBF CBJ HBQ CONECT CBF 3 CBQ CBD CBO CONECT CBD 3 CBF CBG CAO CONECT CBG 4 CBD CAD CAC HBG CONECT CAD 4 CBG HAD HADA HADB CONECT CAC 4 CBG HAC HACA HACB CONECT CAO 4 CBD CAP HAO HAOA CONECT CAP 4 CAO CBO HAP HAPA CONECT CBO 4 CBF CAP CAF CAM CONECT CAF 4 CBO HAF HAFA HAFB CONECT CAM 3 CBO CBE HAM CONECT CBE 3 CAM CBS CBP CONECT CBS 4 CBE CAU OAK CAS CONECT CAU 4 CBS OAW HAU HAUA CONECT OAW 2 CAU CAB CONECT CAB 4 OAW HAB HABA HABB CONECT OAK 2 CBS HOAK CONECT CAS 4 CBS CAR HAS HASA CONECT CAR 4 CAS CBP HAR HARA CONECT CBP 4 CBE CAR CBH HBP CONECT CBH 4 CBP CAE CBJ HBH CONECT CAE 4 CBH HAE HAEA HAEB CONECT CBJ 4 CBQ CBH OAJ HBJ CONECT OAJ 2 CBJ HOAJ CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HBK 1 CBK CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HBI 1 CBI CONECT HOAI 1 OAI CONECT HBL 1 CBL CONECT HBQ 1 CBQ CONECT HBG 1 CBG CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAM 1 CAM CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAK 1 OAK CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HBP 1 CBP CONECT HBH 1 CBH CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HBJ 1 CBJ CONECT HOAJ 1 OAJ END HET CW1 98 HETNAM CW1 Cotylenin A FORMUL CW1 C34 H52 O12 RESIDUE CW7 94 CONECT C1 4 O1 CBG H1 H1A CONECT O1 2 C1 CBG CONECT CAA 3 CAB HAA HAAA CONECT CAB 3 CAA CAC CAO CONECT CAC 4 CAB CAD CAG HAC CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG CBO OBR CONECT CAG 4 CAC CAF CAH HAG CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ CAM CBN CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 3 CAK CAM CBK CONECT CAM 3 CAI CAL CAN CONECT CAN 4 CAM CAO OAQ HAN CONECT CAO 4 CAB CAN OAP HAO CONECT OAP 2 CAO HOAP CONECT OAQ 2 CAN CAR CONECT CAR 4 OAQ CAS OAW HAR CONECT CAS 4 CAR CAT OBJ H21 CONECT CAT 4 CAS CAU OBC HAT CONECT CAU 4 CAT CAV OBA OBE CONECT CAV 4 CAU OAW CAX HAV CONECT OAW 2 CAR CAV CONECT CAX 4 CAV OAY HAX HAXA CONECT OAY 2 CAX CAZ CONECT CAZ 4 OAY HAZ HAZA HAZB CONECT OBA 2 CAU CBB CONECT CBB 4 OBA OBC CBD HBB CONECT OBC 2 CAT CBB CONECT CBD 4 CBB OBE CBF CBG CONECT OBE 2 CAU CBD CONECT CBF 4 CBD HBF HBFA HBFB CONECT CBG 4 C1 O1 CBD HBG CONECT OBJ 2 CAS H34 CONECT CBK 4 CAL CBL CBM HBK CONECT CBL 4 CBK HBL HBLA HBLB CONECT CBM 4 CBK HBM HBMA HBMB CONECT CBN 4 CAI HBN HBNA HBNB CONECT CBO 4 CAF OBP HBO HBOA CONECT OBP 2 CBO CBQ CONECT CBQ 4 OBP HBQ HBQA HBQB CONECT OBR 2 CAF HOBR CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HOAP 1 OAP CONECT HAR 1 CAR CONECT H21 1 CAS CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBB 1 CBB CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBFB 1 CBF CONECT HBG 1 CBG CONECT H34 1 OBJ CONECT HBK 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBLB 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBMB 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBNB 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBQB 1 CBQ CONECT HOBR 1 OBR END HET CW7 94 HETSYN CW7 (1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hy HETSYN 2 CW7 droxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3 HETSYN 3 CW7 ,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)- HETSYN 4 CW7 1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-y HETSYN 5 CW7 l)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta HETSYN 6 CW7 [a,d][8]annulene-1,5-diol HETNAM CW7 Cotylenin A FORMUL CW7 C33 H50 O11 RESIDUE CWB 47 CONECT O13 1 C12 CONECT C12 3 O13 C14 N11 CONECT C14 3 C12 C23 N15 CONECT C23 3 C14 C22 C18 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C23 C19 N16 CONECT N16 3 C18 C17 N15 CONECT C17 4 N16 H171 H172 H173 CONECT N15 2 C14 N16 CONECT N11 3 C12 C09 H11 CONECT C09 4 N11 C10 C08 H09 CONECT C10 4 C09 C03 H101 H102 CONECT C03 4 C10 N02 C04 H03 CONECT C08 4 C09 C07 H081 H082 CONECT C07 4 C08 N02 C06 H07 CONECT N02 3 C03 C07 C01 CONECT C01 4 N02 H011 H012 H013 CONECT C06 4 C07 C05 H061 H062 CONECT C05 4 C06 C04 H051 H052 CONECT C04 4 C03 C05 H041 H042 CONECT H11 1 N11 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H09 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H03 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H07 1 C07 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H051 1 C05 CONECT H052 1 C05 END HET CWB 47 HETSYN CWB GRANISETRON HETNAM CWB 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3 HETNAM 2 CWB -yl]indazole-3-carboxamide FORMUL CWB C18 H24 N4 O1 RESIDUE CWD 23 CONECT N1 3 C2 C6 C7 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 CL5 C6 CONECT CL5 1 C5 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 HN8 HN8A CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 H81 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H81 1 O92 END HET CWD 23 HETSYN CWD chlorowillardiine HETNAM CWD 3-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L- HETNAM 2 CWD alanine FORMUL CWD C7 H8 Cl1 N3 O4 RESIDUE CWK 45 CONECT CL 1 CAF CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAA CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT CAA 3 O1 CAB CAF CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE CAG CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CL CAA CAE CONECT CAG 3 CAD CAH CAL CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK CAN CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAG CAK HAL CONECT CAN 2 CAJ NAO CONECT NAO 1 CAN CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAL 1 CAL END HET CWK 45 HETNAM CWK 3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carb HETNAM 2 CWK onitrile FORMUL CWK C19 H18 Cl1 N1 O6 RESIDUE CWR 19 CONECT C1 4 N2 N3 H11 H12 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT OXT 2 C3 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HXT 1 OXT CONECT HB23 1 CB2 END HET CWR 19 HETSYN CWR (ALA-SER-GLY) CHROMOPHORE HETNAM CWR (4-methyl-5-oxo-2,5-dihydro-1H-imidazol-1-yl)acetic aci HETNAM 2 CWR d FORMUL CWR C6 H8 N2 O3 RESIDUE CWS 21 CONECT N1 2 C2 C8A CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A NA4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT C11 4 C6 H111 H112 H113 CONECT NA4 3 C4 HA41 HA42 CONECT H2 1 C2 CONECT HA41 1 NA4 CONECT HA42 1 NA4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H8 1 C8 END HET CWS 21 HETNAM CWS 6-METHYLQUINAZOLIN-4-AMINE FORMUL CWS C9 H9 N3 RESIDUE CWT 38 CONECT CAA 4 CAF HAA1 HAA2 HAA3 CONECT CAE 4 CAF HAE1 HAE2 HAE3 CONECT CAF 4 CAA CAE NAG HAF CONECT NAG 3 CAF CAH HAG CONECT CAH 3 NAG NAI NAL CONECT NAI 2 CAH CAJ CONECT CAJ 3 NAI CAK CAN CONECT CAK 3 CAJ NAL OAM CONECT NAL 3 CAH CAK C21 CONECT OAM 1 CAK CONECT CAN 3 CAJ CAO HAN CONECT CAO 3 CAN CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR OAU CONECT CAR 3 CAQ CAS OAW CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAO CAS HAT CONECT C21 4 NAL H211 H212 H213 CONECT OAU 2 CAQ CAV CONECT CAV 4 OAU OAW HAV1 HAV2 CONECT OAW 2 CAR CAV CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAF 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAG 1 NAG CONECT HAN 1 CAN CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HAP 1 CAP CONECT HAT 1 CAT CONECT HAS 1 CAS CONECT HAV1 1 CAV CONECT HAV2 1 CAV END HET CWT 38 HETSYN CWT Leucettine L4 HETNAM CWT (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(pr HETNAM 2 CWT opan-2-ylamino)imidazol-4-one FORMUL CWT C15 H17 N3 O3 RESIDUE CWU 39 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C10 C12 C13 CONECT C8 3 C3 C9 C14 CONECT C9 3 C4 C8 C16 CONECT C10 3 C5 C7 C18 CONECT C11 3 C6 C12 O21 CONECT C12 3 C7 C11 O22 CONECT C13 3 C7 O19 O20 CONECT C14 4 C8 C17 H141 H142 CONECT C15 4 O21 O22 H151 H152 CONECT C16 4 C9 C17 C18 H16 CONECT C17 4 C14 C16 O23 H17 CONECT C18 4 C10 C16 H181 H182 CONECT O19 2 C13 H19 CONECT O20 1 C13 CONECT O21 2 C11 C15 CONECT O22 2 C12 C15 CONECT O23 2 C17 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 O19 CONECT H17 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H23 1 O23 END HET CWU 39 HETNAM CWU 5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl HETNAM 2 CWU ]-1,3-benzodioxole-4-carboxylic acid FORMUL CWU C18 H16 O5 RESIDUE CWX 52 CONECT CAR 4 NAQ H21 H22 HAR CONECT NAQ 3 CAR SAN HAQ CONECT SAN 4 NAQ OAO OAP CAK CONECT OAO 1 SAN CONECT OAP 1 SAN CONECT CAK 3 SAN CAJ CAL CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAH HAM CONECT CAH 3 CAI CAM CAE CONECT CAE 3 CAH CAD CAF CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAB HAC CONECT CAF 3 CAE CAG H31 CONECT CAG 3 CAF CAB H32 CONECT CAB 3 CAC CAG O1 CONECT O1 2 CAB C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H21 1 CAR CONECT H22 1 CAR CONECT H31 1 CAF CONECT H32 1 CAG CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HAR 1 CAR CONECT HAQ 1 NAQ CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C4 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO2 1 O2 END HET CWX 52 HETNAM CWX 4'-(alpha-D-Mannopyranosyloxy)-biphenyl-4-methyl sulfon HETNAM 2 CWX amide FORMUL CWX C19 H23 N1 O8 S1 RESIDUE CWZ 60 CONECT C26 3 C18 C14 H26 CONECT C18 3 C26 C19 C17 CONECT C19 4 C18 N2 H191 H192 CONECT N2 3 C19 C25 C20 CONECT C25 4 N2 C24 H251 H252 CONECT C24 3 C25 S C22 CONECT S 2 C24 C23 CONECT C23 3 S N3 H23 CONECT N3 2 C23 C22 CONECT C22 3 C24 N3 C21 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 N2 C21 H201 H202 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C26 C15 C12 CONECT C12 3 C14 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 C7 CONECT C7 4 C8 N1 H71C H72C CONECT N1 3 C7 C H1 CONECT C 4 N1 C1 HC1 HC2 CONECT C1 4 C C2 H11C H12C CONECT C2 3 C1 C6 C3 CONECT C6 3 C2 N H6 CONECT N 2 C6 C5 CONECT C5 3 N C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H26 1 C26 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H17 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H1 1 N1 CONECT HC1 1 C CONECT HC2 1 C CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 END HET CWZ 60 HETNAM CWZ N-[[3-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5- HETNAM 2 CWZ ylmethyl)phenyl]phenyl]methyl]-2-pyridin-3-yl-ethanamin HETNAM 3 CWZ e FORMUL CWZ C27 H28 N4 S1 RESIDUE CX1 80 CONECT C40 3 C41 C39 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 O47 C43 CONECT O47 2 C42 HO47 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C39 H44 CONECT C39 3 C40 C44 C24 CONECT C24 4 C39 C23 H24 H24A CONECT C23 4 C24 C25 N22 H23 CONECT C25 3 C23 O26 O27 CONECT O26 2 C25 HO26 CONECT O27 1 C25 CONECT N22 3 C23 C20 HN22 CONECT C20 3 N22 O21 C18 CONECT O21 1 C20 CONECT C18 4 C20 C19 N16 H18 CONECT C19 4 C18 C33 H19 H19A CONECT C33 3 C19 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT N16 3 C18 C17 C14 CONECT C17 4 N16 H17 H17A H17B CONECT C14 3 N16 O15 C12 CONECT O15 1 C14 CONECT C12 4 C14 C13 N10 H12 CONECT C13 4 C12 C28 H13 H13A CONECT C28 3 C13 C29 N32 CONECT C29 3 C28 N30 H29 CONECT N30 3 C29 C31 HN30 CONECT C31 3 N30 N32 H31 CONECT N32 2 C28 C31 CONECT N10 3 C12 C9 HN10 CONECT C9 3 N10 O11 O8 CONECT O11 1 C9 CONECT O8 2 C9 C7 CONECT C7 4 O8 C5 H7 H7A CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT H40 1 C40 CONECT H41 1 C41 CONECT HO47 1 O47 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT HO26 1 O26 CONECT HN22 1 N22 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HN10 1 N10 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN30 1 N30 END HET CX1 80 HETNAM CX1 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylala HETNAM 2 CX1 nyl-L-tyrosine FORMUL CX1 C33 H35 N5 O7 RESIDUE CX2 42 CONECT P 4 N4' O5' OP1 OP3 CONECT S 2 C8' HS CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT N4' 3 P C7' HN4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C7' 4 N4' C8' H7' H7'A CONECT C8' 4 S C7' H8' H8'A CONECT OP1 1 P CONECT HS 1 S CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HN4' 1 N4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET CX2 42 HETNAM CX2 2'-deoxy-5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosp HETNAM 2 CX2 horyl}cytidine FORMUL CX2 C11 H19 N4 O6 P1 S1 RESIDUE CX4 28 CONECT CAF 4 CAG CAP HAF HAFA CONECT CAG 4 CAF CAP HAG HAGA CONECT CAP 4 CAF CAG CAH HAP CONECT CAH 4 CAP NAK HAH HAHA CONECT NAK 3 CAH C6 HNAK CONECT C6 3 NAK C5 N1 CONECT C5 3 C6 CAD C4 CONECT CAD 3 C5 CAB HAD CONECT CAB 3 CAD CAL HAB CONECT CAL 3 CAB CLAA CAE CONECT CLAA 1 CAL CONECT CAE 3 CAL C4 HAE CONECT C4 3 C5 CAE N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAP 1 CAP CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HNAK 1 NAK CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT H2 1 C2 END HET CX4 28 HETNAM CX4 7-chloro-N-(cyclopropylmethyl)quinazolin-4-amine FORMUL CX4 C12 H12 Cl1 N3 RESIDUE CX5 33 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C6 H3 CONECT C6 3 C4 C5 N1 CONECT C7 3 C8 N1 H4 CONECT C8 3 C7 N2 H5 CONECT C9 3 C2 N3 O1 CONECT C11 4 C10 N3 H6 H7 CONECT C13 4 C14 C12 H8 H9 CONECT C14 4 C13 C10 H10 H11 CONECT C5 3 C1 C6 N2 CONECT N1 2 C6 C7 CONECT N2 2 C8 C5 CONECT C10 4 C11 C14 H12 H13 CONECT N3 3 C9 C11 C12 CONECT C12 4 C13 N3 H14 H15 CONECT O1 1 C9 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C12 CONECT H15 1 C12 END HET CX5 33 HETNAM CX5 piperidin-1-yl(quinoxalin-6-yl)methanone FORMUL CX5 C14 H15 N3 O1 RESIDUE CX6 31 CONECT O1 2 C1 C7 CONECT O2 1 C5 CONECT N1 3 C1 C4 C5 CONECT C1 4 O1 N1 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N1 C3 H41 H42 CONECT C5 3 O2 N1 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 O1 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 O4 CONECT C11 3 C6 C10 H11 CONECT O3 2 C9 C13 CONECT O4 2 C10 C12 CONECT C12 4 O4 C13 H121 H122 CONECT C13 4 O3 C12 H131 H132 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET CX6 31 HETNAM CX6 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2 HETNAM 2 CX6 ,1-B][1,3]BENZOXAZIN-11-ONE FORMUL CX6 C13 H13 N1 O4 RESIDUE CX9 46 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N1 3 C6 C2 CAK CONECT N7 3 C5 CAA C8 CONECT C4 3 C5 N9 N3 CONECT CAA 4 N7 HAA HAAA HAAB CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT N3 3 C4 CAC C2 CONECT CAC 4 N3 HAC HACA HACB CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT CAK 4 N1 CAL HAK HAKA CONECT CAL 4 CAK CA0 HAL HALA CONECT CA0 4 CAL N10 HA0 HA0A CONECT N10 3 CA0 CAP CAR CONECT CAP 3 N10 OAF CAV CONECT CAR 3 N10 NAZ OAH CONECT OAF 1 CAP CONECT CAV 3 CAP NAX CAT CONECT NAX 2 CAV CAJ CONECT CAT 3 CAV NAN NAZ CONECT CAJ 3 NAX NAN HAJ CONECT NAN 3 CAT CAJ HNAN CONECT NAZ 3 CAR CAT CAD CONECT CAD 4 NAZ HAD HADA HADB CONECT OAH 1 CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT H8 1 C8 CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HA0 1 CA0 CONECT HA0A 1 CA0 CONECT HAJ 1 CAJ CONECT HNAN 1 NAN CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD END HET CX9 46 HETSYN CX9 BISDIONIN F; 3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-2,3, HETSYN 2 CX9 6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-2,3,6,7-TETRAHYDRO HETSYN 3 CX9 -1H-PURINE-2,6-DIONE HETNAM CX9 3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-9H-PURIN-1-YL)PRO HETNAM 2 CX9 PYL]PURINE-2,6-DIONE FORMUL CX9 C16 H18 N8 O4 RESIDUE CXA 28 CONECT C1 3 C2 C6 C12 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C12 4 C1 C13 H121 H122 CONECT C13 4 C12 C14 N17 HC13 CONECT C14 3 C13 O15 O16 CONECT O15 2 C14 HO15 CONECT O16 1 C14 CONECT N17 3 C13 S18 HN17 CONECT S18 4 N17 N19 O20 O21 CONECT N19 3 S18 H191 H192 CONECT O20 1 S18 CONECT O21 1 S18 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HC13 1 C13 CONECT HO15 1 O15 CONECT HN17 1 N17 CONECT H191 1 N19 CONECT H192 1 N19 END HET CXA 28 HETNAM CXA PHENYLALANINE-N-SULFONAMIDE FORMUL CXA C9 H12 N2 O4 S1 RESIDUE CXB 28 CONECT C18 4 O17 H181 H182 H183 CONECT O17 2 C18 N16 CONECT N16 2 O17 C13 CONECT C13 3 N16 C11 C14 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT N10 3 C11 C7 H10 CONECT C7 4 N10 B H71 H72 CONECT B 3 C7 OB1 OB2 CONECT OB1 2 B HB1 CONECT OB2 2 B HB2 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 H11 H12 CONECT N19 2 C14 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H10 1 N10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HB1 1 OB1 CONECT HB2 1 OB2 CONECT H15 1 C15 CONECT H11 1 N18 CONECT H12 1 N18 END HET CXB 28 HETNAM CXB [(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]ME HETNAM 2 CXB THYLBORONIC ACID FORMUL CXB C7 H11 B1 N4 O4 S1 RESIDUE CXD 38 CONECT F01 1 C02 CONECT C02 3 F01 C03 C18 CONECT C03 3 C02 C04 C14 CONECT C04 4 C03 N05 H041 H042 CONECT N05 3 C04 C06 H05 CONECT C06 3 N05 O07 C08 CONECT O07 1 C06 CONECT C08 3 C06 N09 C12 CONECT N09 3 C08 C10 H09 CONECT C10 3 N09 N11 H10 CONECT N11 2 C10 C12 CONECT C12 3 C08 N11 CL1 CONECT CL1 1 C12 CONECT C14 3 C03 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 CL2 C18 CONECT CL2 1 C16 CONECT C18 3 C02 C16 O19 CONECT O19 2 C18 C20 CONECT C20 3 O19 C21 C28 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 CL3 C24 CONECT CL3 1 C22 CONECT C24 3 C22 C25 H24 CONECT C25 3 C24 C28 C26 CONECT C28 3 C20 C25 H28 CONECT C26 2 C25 N27 CONECT N27 1 C26 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H14 1 C14 CONECT H05 1 N05 CONECT H09 1 N09 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H24 1 C24 END HET CXD 38 HETNAM CXD 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phen HETNAM 2 CXD oxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxam HETNAM 3 CXD ide FORMUL CXD C18 H10 Cl3 F1 N4 O2 RESIDUE CXE 68 CONECT C1 4 C2 H011 H012 H013 CONECT C2 4 C1 C3 H021 H022 CONECT C3 4 C2 C4 H031 H032 CONECT C4 4 C3 C5 H041 H042 CONECT C5 4 C4 C6 H051 H052 CONECT C6 4 C5 C7 H061 H062 CONECT C7 4 C6 C8 H071 H072 CONECT C8 4 C7 C9 H081 H082 CONECT C9 4 C8 C10 H091 H092 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 O20 H191 H192 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 4 C21 O23 H221 H222 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 H26 CONECT H011 1 C1 CONECT H012 1 C1 CONECT H013 1 C1 CONECT H021 1 C2 CONECT H022 1 C2 CONECT H031 1 C3 CONECT H032 1 C3 CONECT H041 1 C4 CONECT H042 1 C4 CONECT H051 1 C5 CONECT H052 1 C5 CONECT H061 1 C6 CONECT H062 1 C6 CONECT H071 1 C7 CONECT H072 1 C7 CONECT H081 1 C8 CONECT H082 1 C8 CONECT H091 1 C9 CONECT H092 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 O26 END HET CXE 68 HETNAM CXE PENTAETHYLENE GLYCOL MONODECYL ETHER FORMUL CXE C20 H42 O6 RESIDUE CXF 22 CONECT C1 4 C2 C6 N8 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT N8 3 C1 C7 HN8 CONECT C7 3 N8 O9 H7 CONECT O9 1 C7 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN8 1 N8 CONECT H7 1 C7 END HET CXF 22 HETNAM CXF CYCLOHEXYLFORMAMIDE FORMUL CXF C7 H13 N1 O1 RESIDUE CXG 106 CONECT CAA 4 C1 C24 HAA1 HAA2 CONECT CBK 3 OAI N C1 CONECT OAI 1 CBK CONECT N 3 CBK CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CAE CG2 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CAE 4 CB HAE1 HAE2 HAE3 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O NBG CONECT O 1 C CONECT NBG 3 C C9 HBG CONECT CBA 4 CBO C1 HBA1 HBA2 CONECT CBO 3 CBA CAT CAU CONECT CAT 3 CBO CAP HAT CONECT CAP 3 CAT CAN HAP CONECT CAN 3 CAP CAQ HAN CONECT CAQ 3 CAN CAU HAQ CONECT CAU 3 CBO CAQ HAU CONECT OAM 2 C1 HAM CONECT CBC 4 NBW C24 HBC1 HBC2 CONECT NBW 3 CBC NBH CBB CONECT NBH 3 NBW CBN HBH CONECT CBN 3 NBH OAL CBV CONECT OAL 1 CBN CONECT CBV 4 CBN CBY NBF HBV CONECT CBY 4 CBV CAF CAG CAH CONECT CAF 4 CBY HAF1 HAF2 HAF3 CONECT CAG 4 CBY HAG1 HAG2 HAG3 CONECT CAH 4 CBY HAH1 HAH2 HAH3 CONECT NBF 3 CBV CBL HBF CONECT CBL 3 NBF OAJ OBJ CONECT OAJ 1 CBL CONECT OBJ 2 CBL CAB CONECT CAB 4 OBJ HAB1 HAB2 HAB3 CONECT CBB 4 NBW CBP HBB1 HBB2 CONECT CBP 3 CBB CAW CAX CONECT CAW 3 CBP CAY HAW CONECT CAY 3 CAW CBQ HAY CONECT CAX 3 CBP CAZ HAX CONECT CAZ 3 CAX CBQ HAZ CONECT CBQ 3 CAY CAZ CBR CONECT CBR 3 CBQ CAV C53 CONECT CAV 3 CBR CAR HAV CONECT C1 4 CAA CBK CBA OAM CONECT CAR 3 CAV CAO HAR CONECT C9 4 NBG H91C H92C H93C CONECT CAO 3 CAR CAS HAO CONECT C24 4 CAA CBC H241 H242 CONECT CAS 3 CAO C53 HAS CONECT C53 3 CBR CAS H53 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT H241 1 C24 CONECT H242 1 C24 CONECT H 1 N CONECT HA 1 CA CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HBG 1 NBG CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAM 1 OAM CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBH 1 NBH CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBV 1 CBV CONECT HBF 1 NBF CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAV 1 CAV CONECT H53 1 C53 CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT HAS 1 CAS END HET CXG 106 HETNAM CXG METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHY HETNAM 2 CXG LAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENY HETNAM 3 CXG LMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3 HETNAM 4 CXG ,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE FORMUL CXG C40 H55 N5 O6 RESIDUE CXL 19 CONECT C1 4 C2 C6 O H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT O 2 C1 HO CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO 1 O END HET CXL 19 HETNAM CXL CYCLOHEXANOL FORMUL CXL C6 H12 O1 RESIDUE CXM 23 CONECT N 3 CA CN H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 3 N ON1 ON2 CONECT ON1 1 CN CONECT ON2 2 CN HO2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO2 1 ON2 CONECT HXT 1 OXT END HET CXM 23 HETNAM CXM N-CARBOXYMETHIONINE FORMUL CXM C6 H11 N1 O4 S1 RESIDUE CXN 47 CONECT C1 3 O1 C2 N7 CONECT O1 1 C1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 N7 S4 H3 CONECT N7 3 C1 C3 C6 CONECT C6 4 N7 C8 C5 H6 CONECT C8 3 C6 O81 O82 CONECT O81 2 C8 H81 CONECT O82 1 C8 CONECT C5 4 C6 C51 C52 S4 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT S4 2 C3 C5 CONECT N2 3 C2 C21 HN2 CONECT C21 3 N2 O21 C22 CONECT O21 1 C21 CONECT C22 3 C21 C23 C26 CONECT N25 2 O24 C26 CONECT O24 2 N25 C23 CONECT C23 3 C22 O24 C27 CONECT C26 3 C22 N25 C28 CONECT C27 4 C23 H271 H272 H273 CONECT C28 3 C26 C29 C33 CONECT C29 3 C28 CL C30 CONECT CL 1 C29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H81 1 O81 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT HN2 1 N2 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET CXN 47 HETSYN CXN [3-(O-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL]PENICILLIN HETNAM CXN CLOXACILLIN FORMUL CXN C19 H18 Cl1 N3 O5 S1 RESIDUE CXO 16 CONECT O2 1 C2 CONECT C2 3 O2 C3 C1 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT C1 3 C2 C6 O1 CONECT O1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET CXO 16 HETNAM CXO CYCLOHEXANE-1,2-DIONE FORMUL CXO C6 H8 O2 RESIDUE CXP 27 CONECT C1 4 C2 C6 C7 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O1 O2 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO1 1 O1 END HET CXP 27 HETNAM CXP CYCLOHEXANE PROPIONIC ACID FORMUL CXP C9 H16 O2 RESIDUE CXR 56 CONECT O2B 1 PB CONECT PB 4 O2B O3A O1B O5D CONECT O3A 2 PB PA CONECT O1B 2 PB H1B CONECT O5D 2 PB C5D CONECT C5D 4 O5D C4D H11 H12 CONECT C4D 4 C5D C3D O4D H4' CONECT C3D 4 C4D O3D C2D H3' CONECT O3D 2 C3D H2 CONECT C2D 4 C3D O2D C1D H1 CONECT O2D 2 C2D H2' CONECT O4D 2 C4D C1D CONECT C1D 4 C2D O4D N1 H1' CONECT N1 3 C1D C6 C2 CONECT C6 3 N1 N6 C5 CONECT N6 2 C6 HN6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H4 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H9 CONECT O2' 2 C2' H10 CONECT C3' 4 C2' C4' O3' H6 CONECT C4' 4 O4' C3' C5' H5 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O3A O5' O2A O1A CONECT O2A 1 PA CONECT O1A 2 PA H1A CONECT HN6 1 N6 CONECT O3' 2 C3' H7 CONECT H1B 1 O1B CONECT H11 1 C5D CONECT H12 1 C5D CONECT H4' 1 C4D CONECT H3' 1 C3D CONECT H2 1 O3D CONECT H1 1 C2D CONECT H2' 1 O2D CONECT H1' 1 C1D CONECT H8 1 C8 CONECT H3 1 C2 CONECT H4 1 C1' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H6 1 C3' CONECT H5 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1A 1 O1A CONECT H7 1 O3' END HET CXR 56 HETSYN CXR CYCLIC ADP-RIBOSE HETNAM CXR CYCLIC ADENOSINE DIPHOSPHATE-RIBOSE FORMUL CXR C15 H21 N5 O13 P2 RESIDUE CXS 33 CONECT S 4 O1 O2 O3 C1 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT C1 4 S C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N H31 H32 CONECT N 3 C3 C4 HN CONECT C4 4 N C5 C9 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C4 C8 H91 H92 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN 1 N CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 END HET CXS 33 HETNAM CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID FORMUL CXS C9 H19 N1 O3 S1 RESIDUE CXT 97 CONECT C1 4 O1 C2 O2 H1 CONECT O1 2 C1 C5 CONECT S1 4 O4 O6 O7 O8 CONECT C2 4 C1 C3 O3 H2 CONECT O2 2 C1 C22 CONECT S2 4 O5 O9 O10 O11 CONECT C3 4 C2 C4 O4 H3 CONECT O3 2 C2 C7 CONECT C4 4 C3 C5 O5 H4 CONECT O4 2 S1 C3 CONECT C5 4 O1 C4 C6 H5 CONECT O5 2 S2 C4 CONECT C6 4 C5 O12 H6 H6A CONECT O6 1 S1 CONECT C7 3 O3 C8 O13 CONECT O7 1 S1 CONECT C8 4 C7 C9 H8 H8A CONECT O8 2 S1 HO8 CONECT C9 4 C8 C10 C11 H9 CONECT O9 1 S2 CONECT C10 4 C9 H10 H10A H10B CONECT O10 2 S2 HO10 CONECT C11 4 C9 H11 H11A H11B CONECT O11 1 S2 CONECT O12 2 C6 HO12 CONECT O13 1 C7 CONECT C21 4 C22 C30 H21 H21A CONECT O21 2 C35 HO21 CONECT C22 4 O2 C21 C23 H22 CONECT O22 2 C37 HO22 CONECT C23 4 C22 C24 H23 H23A CONECT O23 1 C37 CONECT C24 4 C23 C25 C37 C38 CONECT O24 2 C38 HO24 CONECT C25 4 C24 C26 C30 H25 CONECT O25 1 C38 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 C34 C35 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C21 C25 C29 C39 CONECT C31 4 C29 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 C36 H33 CONECT C34 4 C28 C33 H34 H34A CONECT C35 4 O21 C28 C36 H35 CONECT C36 3 C33 C35 C40 CONECT C37 3 O22 O23 C24 CONECT C38 3 C24 O24 O25 CONECT C39 4 C30 H39 H39A H39B CONECT C40 3 C36 H40 H40A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HO12 1 O12 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO21 1 O21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HO24 1 O24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 END HET CXT 97 HETNAM CXT Carboxyatractyloside FORMUL CXT C31 H46 O18 S2 RESIDUE CXU 49 CONECT CL 1 C29 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C21 HN2 CONECT C3 4 C2 S4 N7 H3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C6 C51 C52 CONECT C6 4 C5 N7 C8 H6 CONECT N7 3 C3 C6 HN7 CONECT C8 3 C6 O81 O82 CONECT C21 3 N2 O21 C22 CONECT O21 1 C21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 O24 C27 CONECT O24 2 C23 N25 CONECT N25 2 O24 C26 CONECT C26 3 C22 N25 C28 CONECT C27 4 C23 H27 H27A H27B CONECT C28 3 C26 C29 C33 CONECT C29 3 CL C28 C30 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C51 4 C5 H51 H51A H51B CONECT C52 4 C5 H52 H52A H52B CONECT O81 2 C8 HO81 CONECT O82 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT HO81 1 O81 END HET CXU 49 HETSYN CXU (2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-ox HETSYN 2 CXU azol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3- HETSYN 3 CXU thiazolidine-4-carboxylic acid HETNAM CXU CLOXACILLIN (OPEN FORM) FORMUL CXU C19 H20 Cl1 N3 O5 S1 RESIDUE CXV 49 CONECT CL 1 C29 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C21 HN2 CONECT C3 4 C2 S4 N7 H3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C6 C51 C52 CONECT C6 4 C5 N7 C8 H6 CONECT N7 3 C3 C6 HN7 CONECT C8 3 C6 O81 O82 CONECT C21 3 N2 O21 C22 CONECT O21 1 C21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 O24 C27 CONECT O24 2 C23 N25 CONECT N25 2 O24 C26 CONECT C26 3 C22 N25 C28 CONECT C27 4 C23 H27 H27A H27B CONECT C28 3 C26 C29 C33 CONECT C29 3 CL C28 C30 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C51 4 C5 H51 H51A H51B CONECT C52 4 C5 H52 H52A H52B CONECT O81 2 C8 HO81 CONECT O82 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT HO81 1 O81 END HET CXV 49 HETSYN CXV CLOXACILLIN open form (1R form) HETNAM CXV (2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-ox HETNAM 2 CXV azol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3- HETNAM 3 CXV thiazolidine-4-carboxylic acid FORMUL CXV C19 H20 Cl1 N3 O5 S1 RESIDUE CXW 54 CONECT O22 2 C22 H1 CONECT C22 3 O22 C23 C21 CONECT C23 3 C22 C24 H2 CONECT C24 3 C23 C25 H3 CONECT C25 3 C24 C26 H4 CONECT C26 3 C25 C21 H5 CONECT C21 3 C22 C26 C13 CONECT C13 4 C21 N12 H6 H7 CONECT N12 3 C13 C11 H8 CONECT C11 4 N12 C10 H10 H11 CONECT C10 4 C11 O09 H12 H13 CONECT O09 2 C10 C4' CONECT C4' 4 O09 C5' C3' H14 CONECT C5' 4 C4' N1' H15 H16 CONECT N1' 3 C5' C2' H17 CONECT C2' 4 N1' C3' H19 H20 CONECT C3' 4 C4' C2' C08 H21 CONECT C08 4 C3' C06 H22 H23 CONECT C06 3 C08 C05 N01 CONECT C05 3 C06 C04 H24 CONECT C04 3 C05 C07 C03 CONECT C07 4 C04 H25 H26 H27 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H28 H29 CONECT C03 3 C04 C02 H30 CONECT H1 1 O22 CONECT H2 1 C23 CONECT H3 1 C24 CONECT H4 1 C25 CONECT H5 1 C26 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 N12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C4' CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 N1' CONECT H19 1 C2' CONECT H20 1 C2' CONECT H21 1 C3' CONECT H22 1 C08 CONECT H23 1 C08 CONECT H24 1 C05 CONECT H25 1 C07 CONECT H26 1 C07 CONECT H27 1 C07 CONECT H28 1 N02 CONECT H29 1 N02 CONECT H30 1 C03 END HET CXW 54 HETNAM CXW 2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methy HETNAM 2 CXW l]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol FORMUL CXW C20 H28 N4 O2 RESIDUE CXX 45 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C13 H4 CONECT C5 4 C6 C13 H51 H52 CONECT C6 4 C5 C12 H61 H62 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N1 CONECT C13 3 C4 C5 C14 CONECT C14 3 C1 C13 N1 CONECT C17 4 C16 N2 H171 H172 CONECT C18 4 N2 H181 H182 H183 CONECT C7 3 C8 C12 H7 CONECT C12 3 C6 C11 C7 CONECT C15 4 C16 N1 H151 H152 CONECT C16 4 C17 C15 H161 H162 CONECT C19 4 N2 H191 H192 H193 CONECT N1 3 C11 C14 C15 CONECT N2 3 C17 C18 C19 CONECT CL2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H7 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H52 1 C5 CONECT H62 1 C6 END HET CXX 45 HETSYN CXX 3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-d HETSYN 2 CXX ibenz[b,f]azepine HETNAM CXX 3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPRO HETNAM 2 CXX PAN-1-AMINE FORMUL CXX C19 H23 Cl1 N2 RESIDUE CXY 57 CONECT O1B 1 PB CONECT PB 4 O1B O2B O1' O3A CONECT O2B 2 PB H2B CONECT O1' 2 PB C1' CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5D CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D H4 CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D H7 CONECT C1D 4 O4D C2D N1 H1D CONECT N1 3 C1D C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT N4 3 C4 HN41 HN42 CONECT O2 1 C2 CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5D H5B CONECT O2' 2 C2' H3 CONECT O3' 2 C3' H2 CONECT O4' 2 C4' H1 CONECT O5' 2 C1' C5' CONECT H2B 1 O2B CONECT H1A 1 O1A CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H4 1 O3D CONECT H2D 1 C2D CONECT H7 1 O2D CONECT H1D 1 C1D CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5D 1 C5' CONECT H5B 1 C5' CONECT H3 1 O2' CONECT H2 1 O3' CONECT H1 1 O4' END HET CXY 57 HETNAM CXY CYTIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE FORMUL CXY C14 H23 N3 O15 P2 RESIDUE CXZ 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N1 CONECT N1 3 C6 C7 HN1 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 N2 H8 H8A CONECT N2 3 C8 C9 C12 CONECT C9 4 N2 C10 H9 H9A CONECT C10 4 C9 O1 H10 H10A CONECT O1 2 C10 C11 CONECT C11 4 O1 C12 H11 H11A CONECT C12 4 N2 C11 H12 H12A CONECT C13 3 C4 N3 C14 CONECT N3 2 C13 O2 CONECT O2 2 C3 N3 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 CL CONECT C17 3 C16 C18 O4 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 O3 CONECT O3 2 C19 HO3 CONECT O4 2 C17 HO4 CONECT CL 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET CXZ 47 HETNAM CXZ 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzis HETNAM 2 CXZ oxazol-3-yl}benzene-1,3-diol FORMUL CXZ C19 H20 Cl1 N3 O4 RESIDUE CY0 50 CONECT CAI 3 CAF CAX HAI CONECT CAF 3 CAI CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAJ HAG CONECT CAJ 3 CAG CAX HAJ CONECT CAX 3 CAI CAJ NAT CONECT NAT 3 CAX C6 HAT CONECT C6 3 NAT C5 N1 CONECT C5 3 C6 CAM C4 CONECT CAM 3 C5 CAY HAM CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 CAL CONECT CAL 3 C4 CAK HAL CONECT CAK 3 CAL CAY HAK CONECT CAY 3 CAM CAK NAS CONECT NAS 3 CAY CAW HAS CONECT CAW 3 NAS OAC CAO CONECT OAC 1 CAW CONECT CAO 4 CAW CAN HAO1 HAO2 CONECT CAN 4 CAO SAU HAN1 HAN2 CONECT SAU 2 CAN CB CONECT CB 4 SAU CA HBC1 HBC2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT OXT 2 C HOT CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAT 1 NAT CONECT HAM 1 CAM CONECT H2 1 C2 CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAS 1 NAS CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HOT 1 OXT END HET CY0 50 HETNAM CY0 S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-C HETNAM 2 CY0 YSTEINE FORMUL CY0 C20 H21 N5 O3 S1 RESIDUE CY1 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE OAC CM CONECT OAC 1 CZ CONECT CM 4 CZ HM1 HM2 HM3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT END HET CY1 24 HETNAM CY1 ACETAMIDOMETHYLCYSTEINE FORMUL CY1 C6 H12 N2 O3 S1 RESIDUE CY3 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT N1 3 C HN11 HN12 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HN11 1 N1 CONECT HN12 1 N1 END HET CY3 15 HETNAM CY3 2-AMINO-3-MERCAPTO-PROPIONAMIDE FORMUL CY3 C3 H8 N2 O1 S1 RESIDUE CY4 25 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CA1 CONECT CA1 3 SG CA2 OA1 CONECT CA2 4 CA1 CA3 HA22 HA23 CONECT OA1 1 CA1 CONECT CA3 4 CA2 CA4 HA32 HA33 CONECT CA4 4 CA3 HA41 HA42 HA43 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA22 1 CA2 CONECT HA23 1 CA2 CONECT HA32 1 CA3 CONECT HA33 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA43 1 CA4 CONECT HXT 1 OXT END HET CY4 25 HETNAM CY4 S-BUTYRYL-CYSTEIN FORMUL CY4 C7 H13 N1 O3 S1 RESIDUE CY6 82 CONECT C5 4 C6 H51 H52 H53 CONECT C6 3 C5 O7 C10 CONECT O7 2 C6 N8 CONECT N8 2 O7 C9 CONECT C9 3 N8 C10 C11 CONECT C10 3 C6 C9 H10 CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 C18 H14 CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 3 C14 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 C29 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C29 3 C21 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 C40 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 C38 CONECT C38 4 O37 C39 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C32 C41 H401 H402 CONECT C41 4 C40 C42 C45 H41 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 3 C43 C45 H44 CONECT C45 3 C41 N44 O46 CONECT O46 1 C45 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H10 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 N44 END HET CY6 82 HETNAM CY6 N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROL HETNAM 2 CY6 IDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC HETNAM 3 CY6 -8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE FORMUL CY6 C29 H42 N4 O7 RESIDUE CY7 83 CONECT CAN 3 CAL CBK HAN CONECT CAL 3 CAN CAK HAL CONECT CAK 3 CAL CAM HAK CONECT CAM 3 CAK NAZ HAM CONECT NAZ 2 CAM CBK CONECT CBK 3 CAN NAZ CAV CONECT CAV 4 CBK OBE HAV1 HAV2 CONECT OBE 2 CAV CBN CONECT CBN 3 OBE CBJ CAP CONECT CBJ 3 CBN CAR CLA CONECT CAR 3 CBJ CBI HAR CONECT CLA 1 CBJ CONECT CAP 3 CBN CAO HAP CONECT CAO 3 CAP CBI HAO CONECT CBI 3 CAR CAO NBC CONECT NBC 2 CBI CBP CONECT CBP 3 NBC CBR CBL CONECT CBR 3 CBP CAS CBQ CONECT CAS 3 CBR CBM HAS CONECT CBL 3 CBP CAJ CAQ CONECT CAJ 2 CBL NAD CONECT NAD 1 CAJ CONECT CAQ 3 CBL NBA HAQ CONECT NBA 3 CAQ CBQ HBA CONECT CBQ 3 CBR NBA CAT CONECT CAT 3 CBQ CBO HAT CONECT CBO 3 CAT OBD CBM CONECT OBD 2 CBO CAU CONECT CAU 4 OBD CAA HAU1 HAU2 CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CBM 3 CAS CBO NBB CONECT NBB 3 CBM CBH HBB CONECT CBH 3 NBB OAG CAX CONECT OAG 1 CBH CONECT CAX 4 CBH CBT HAX1 HAX2 CONECT CBT 4 CAX CAY SG HBT CONECT CAY 4 CBT NBU HAY1 HAY2 CONECT NBU 3 CAY CAB CAC CONECT CAB 4 NBU HAB1 HAB2 HAB3 CONECT CAC 4 NBU HAC1 HAC2 HAC3 CONECT SG 2 CBT CB CONECT CB 4 SG CA HBC1 HBC2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT OXT 2 C HOT CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT HAS 1 CAS CONECT HAQ 1 CAQ CONECT HBA 1 NBA CONECT HAT 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HBB 1 NBB CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBT 1 CBT CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HOT 1 OXT END HET CY7 83 HETNAM CY7 S-{(1S)-3-{[(4Z)-4-{[3-CHLORO-4-(PYRIDIN-2-YLMETHOXY)PH HETNAM 2 CY7 ENYL]IMINO}-3-CYANO-7-ETHOXY-1,4-DIHYDROQUINOLIN-6-YL]A HETNAM 3 CY7 MINO}-1-[(DIMETHYLAMINO)METHYL]-3-OXOPROPYL}-L-CYSTEINE FORMUL CY7 C33 H36 Cl1 N7 O5 S1 RESIDUE CY8 71 CONECT O01 2 C08 C18 CONECT O02 2 C25 H1 CONECT N03 3 C16 C29 H2 CONECT C04 4 C05 C07 C10 H4 CONECT C05 4 C04 C06 C15 H5 CONECT C06 4 C05 C09 C11 H6 CONECT C07 4 C04 C17 C19 C21 CONECT C08 4 O01 C12 C13 C14 CONECT C09 3 C06 C10 C14 CONECT C10 4 C04 C09 H7 H8 CONECT C11 4 C06 C13 H9 H10 CONECT C12 4 C08 C16 C26 H11 CONECT C13 4 C08 C11 H12 H13 CONECT C14 3 C08 C09 C27 CONECT C15 4 C05 C20 H14 H15 CONECT C16 4 N03 C12 C18 H16 CONECT C17 3 C07 C20 C22 CONECT C18 4 O01 C16 C24 H17 CONECT C19 4 C07 C23 H18 H19 CONECT C20 3 C15 C17 H20 CONECT C21 4 C07 H21 H22 H23 CONECT C22 4 C17 C25 H24 H25 CONECT C23 4 C19 C25 H26 H27 CONECT C24 4 C18 C28 H28 H29 CONECT C25 4 O02 C22 C23 H30 CONECT C26 4 C12 H31 H32 H33 CONECT C27 4 C14 H34 H35 H36 CONECT C28 4 C24 C29 C30 H37 CONECT C29 4 N03 C28 H38 H39 CONECT C30 4 C28 H40 H41 H42 CONECT H1 1 O02 CONECT H2 1 N03 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C25 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H37 1 C28 CONECT H38 1 C29 CONECT H39 1 C29 CONECT H40 1 C30 CONECT H41 1 C30 CONECT H42 1 C30 END HET CY8 71 HETSYN CY8 (3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3- HETSYN 2 CY8 ol HETNAM CY8 Cyclopamine FORMUL CY8 C27 H41 N1 O2 RESIDUE CY9 74 CONECT C1 3 O1 N2 C9 CONECT C5 4 C4 C6 C11 H5 CONECT C4 4 C5 C3 C9 H4 CONECT C3 4 C4 C10 N2 H3 CONECT O1 1 C1 CONECT C6 3 C5 C12 C7 CONECT C25 3 C26 C24 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C24 H29 CONECT C24 3 C25 C29 C10 CONECT C10 4 C3 C24 H10 H10A CONECT N2 3 C1 C3 HN2 CONECT C9 4 C1 C4 C8 C21 CONECT C11 4 C5 H11 H11A H11B CONECT C12 3 C6 H12 H12A CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C9 C7 C13 H8 CONECT C13 3 C8 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C22 C17 H16 CONECT C22 4 C16 H22 H22A H22B CONECT C17 3 C16 O17 C18 CONECT O17 1 C17 CONECT C18 4 C17 O18 C23 C19 CONECT O18 2 C18 HO18 CONECT C23 4 C18 H23 H23A H23B CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C9 C20 O21 H21 CONECT O21 2 C21 C30 CONECT C30 3 O21 C31 O30 CONECT C31 4 C30 H31 H31A H31B CONECT O30 1 C30 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HO18 1 O18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET CY9 74 HETSYN CY9 Cytochalasin D HETNAM CY9 (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,1 HETNAM 2 CY9 2-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo- HETNAM 3 CY9 2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundec HETNAM 4 CY9 a[d]isoindol-15-yl acetate FORMUL CY9 C30 H37 N1 O6 RESIDUE CYA 2 END HET CYA 2 HETNAM CYA TWO OXYGEN ATOMS BOUND TO SG OF CYS FORMUL CYA O2 RESIDUE CYB 82 CONECT CHA 3 C1A C4D HHA CONECT NA 2 C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 NA C3A CHB CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CHB 4 C4A C1B HHB1 HHB2 CONECT NB 3 C1B C4B HB CONECT C1B 4 CHB NB C2B H1B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B OB CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT OB 1 C4B CONECT NC 3 C1C C4C HC CONECT C1C 3 NC C2C OC CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C CAC CONECT C4C 4 NC C3C CHD H4C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT OC 1 C1C CONECT CHD 4 C4C C1D HHD1 HHD2 CONECT ND 3 C1D C4D HD CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HHB1 1 CHB CONECT HHB2 1 CHB CONECT HB 1 NB CONECT H1B 1 C1B CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HC 1 NC CONECT H2C 1 C2C CONECT H4C 1 C4C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HHD1 1 CHD CONECT HHD2 1 CHD CONECT HD 1 ND CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET CYB 82 HETNAM CYB PHYCOUROBILIN FORMUL CYB C32 H40 N4 O6 RESIDUE CYC 83 CONECT CHA 3 C1A C4D HHA CONECT NA 2 C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 NA C3A CHB CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CHB 3 C4A C1B HHB CONECT NB 3 C1B C4B HB CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B OB CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT OB 1 C4B CONECT NC 3 C1C C4C HC CONECT C1C 3 NC C2C OC CONECT C2C 4 C1C C3C CMC H2C CONECT C3C 4 C2C C4C CAC H3C CONECT C4C 3 NC C3C CHD CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT OC 1 C1C CONECT CHD 3 C4C C1D HHD CONECT ND 3 C1D C4D HD CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HHB 1 CHB CONECT HB 1 NB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HC 1 NC CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HHD 1 CHD CONECT HD 1 ND CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET CYC 83 HETNAM CYC PHYCOCYANOBILIN FORMUL CYC C33 H40 N4 O6 RESIDUE CYD 33 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 4 SG C2 H11 H12 CONECT N1 3 C5 HN11 HN12 CONECT C5 4 N1 C4 C6 H5 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 C1 C3 O1 CONECT O1 1 C2 CONECT C6 3 C5 OT3 OT4 CONECT OT3 2 C6 HT3 CONECT OT4 1 C6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HT3 1 OT3 END HET CYD 33 HETNAM CYD 2-AMINO-6-(CYSTEIN-S-YL)-5-OXO-HEXANOIC ACID FORMUL CYD C9 H16 N2 O5 S1 RESIDUE CYE 124 CONECT N16 3 C2 H55 H56 CONECT C2 4 N16 C3 H2 H3 CONECT C3 4 C2 C39 H4 H5 CONECT C39 4 C3 N14 H43 H44 CONECT N14 3 C39 C38 C40 CONECT C38 3 N14 C36 H42 CONECT C36 3 C38 N13 C37 CONECT N13 3 C36 C35 H40 CONECT C35 3 N13 O7 C34 CONECT O7 1 C35 CONECT C34 3 C35 C31 N12 CONECT C31 3 C34 C30 H35 CONECT C30 3 C31 N11 C32 CONECT N11 3 C30 C29 H34 CONECT C29 3 N11 O6 C28 CONECT O6 1 C29 CONECT C28 3 C29 C25 N10 CONECT C25 3 C28 C24 H29 CONECT C24 3 C25 N9 C26 CONECT N9 3 C24 C23 H28 CONECT C23 3 N9 O5 C41 CONECT O5 1 C23 CONECT C41 4 C23 C21 H45 H46 CONECT C21 4 C41 C20 H26 H27 CONECT C20 4 C21 N8 H24 H25 CONECT N8 3 C20 C22 H23 CONECT C22 3 N8 O4 C19 CONECT O4 1 C22 CONECT C19 3 C22 C16 N7 CONECT C16 3 C19 C15 H17 CONECT C15 3 C16 N6 C17 CONECT N6 3 C15 C14 H16 CONECT C14 3 N6 O3 C13 CONECT O3 1 C14 CONECT C13 3 C14 C10 N5 CONECT C10 3 C13 C9 H11 CONECT C9 3 C10 N4 C11 CONECT N4 3 C9 C8 H10 CONECT C8 3 N4 O2 C7 CONECT O2 1 C8 CONECT C7 3 C8 N2 N3 CONECT N2 2 C7 C4 CONECT C4 3 N2 N15 C5 CONECT N15 3 C4 C44 H51 CONECT C44 3 N15 O8 C45 CONECT O8 1 C44 CONECT C45 4 C44 C43 H52 H53 CONECT C43 4 C45 C42 H49 H50 CONECT C42 4 C43 N1 H47 H48 CONECT N1 3 C42 C1 H1 CONECT C1 3 N1 O1 C40 CONECT O1 1 C1 CONECT C40 3 N14 C1 C37 CONECT C37 3 C36 C40 H41 CONECT C5 3 C4 N3 H6 CONECT N3 3 C7 C5 C6 CONECT C6 4 N3 H7 H8 H9 CONECT C11 3 C9 N5 H12 CONECT N5 3 C13 C11 C12 CONECT C12 4 N5 H13 H14 H15 CONECT C17 3 C15 N7 H18 CONECT N7 3 C19 C17 C18 CONECT C18 4 N7 H19 H20 H22 CONECT C26 3 C24 N10 H30 CONECT N10 4 C28 C26 C27 H21 CONECT C27 4 N10 H31 H32 H33 CONECT C32 3 C30 N12 H36 CONECT N12 3 C34 C32 C33 CONECT C33 4 N12 H37 H38 H39 CONECT H55 1 N16 CONECT H56 1 N16 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H43 1 C39 CONECT H44 1 C39 CONECT H42 1 C38 CONECT H40 1 N13 CONECT H35 1 C31 CONECT H34 1 N11 CONECT H29 1 C25 CONECT H28 1 N9 CONECT H45 1 C41 CONECT H46 1 C41 CONECT H26 1 C21 CONECT H27 1 C21 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H23 1 N8 CONECT H17 1 C16 CONECT H16 1 N6 CONECT H11 1 C10 CONECT H10 1 N4 CONECT H51 1 N15 CONECT H52 1 C45 CONECT H53 1 C45 CONECT H49 1 C43 CONECT H50 1 C43 CONECT H47 1 C42 CONECT H48 1 C42 CONECT H1 1 N1 CONECT H41 1 C37 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H22 1 C18 CONECT H30 1 C26 CONECT H21 1 N10 CONECT H31 1 C27 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H36 1 C32 CONECT H37 1 C33 CONECT H38 1 C33 CONECT H39 1 C33 END HET CYE 124 HETNAM CYE 45-(3-AMINOPROPYL)-5,11,22,28,34-PENTAMETHYL-3,9,15,20, HETNAM 2 CYE 26,32,38,43-OCTAOXO-2,5,8,14,19,22,25,28,31,34,37,42,45 HETNAM 3 CYE ,48-TETRADECAAZA-11-AZONIAHEPTACYCLO[42.2.1.1~4,7~.1~10 HETNAM 4 CYE ,13~.1~21,24~.1~27,30~.1~33,36~]DOPENTACONTA-1(46),4(52 HETNAM 5 CYE ),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-DODE HETNAM 6 CYE CAENE FORMUL CYE C45 H55 N16 O8 1+ RESIDUE CYF 59 CONECT C1 3 O1 C2 C13 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 O2 C11 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O3 C7 CONECT O3 2 C6 HO3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 C14 H10 CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 NL CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C19 O4 O5 CONECT O4 1 C20 CONECT O5 2 C20 HO5 CONECT NL 3 C17 CL HNL CONECT CL 3 NL OL CAL CONECT OL 1 CL CONECT CAL 4 CL SG HAL3 HAL2 CONECT SG 2 CAL CB CONECT CB 4 SG CA HB3 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT O 1 C CONECT C 3 CA O NT CONECT NT 3 C HNT1 HNT2 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HO5 1 O5 CONECT HNL 1 NL CONECT HAL3 1 CAL CONECT HAL2 1 CAL CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HNT1 1 NT CONECT HNT2 1 NT END HET CYF 59 HETNAM CYF 5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETYLAMINO]-2 HETNAM 2 CYF -(3,6-DIHYDROXY-9,9A-DIHYDRO-3H-XANTHEN-9-YL)-BENZOIC A HETNAM 3 CYF CID FORMUL CYF C25 H23 N3 O7 S1 RESIDUE CYG 30 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD1 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB13 HB12 CONECT CG1 4 CB1 CD1 HG13 HG12 CONECT CD1 3 SG CG1 OE2 CONECT OE2 1 CD1 CONECT C1 3 CA1 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB13 1 CB1 CONECT HB12 1 CB1 CONECT HG13 1 CG1 CONECT HG12 1 CG1 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET CYG 30 HETNAM CYG 2-AMINO-4-(AMINO-3-OXO-PROPYLSULFANYLCARBONYL)-BUTYRIC HETNAM 2 CYG ACID FORMUL CYG C8 H14 N2 O5 S1 RESIDUE CYH 17 CONECT C1 3 O1 C2 C6 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET CYH 17 HETNAM CYH CYCLOHEXANONE FORMUL CYH C6 H10 O1 RESIDUE CYI 19 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT N 2 C4 C CONECT C 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET CYI 19 HETNAM CYI CYCLOHEXYL ISOCYANIDE FORMUL CYI C7 H11 N1 RESIDUE CYJ 52 CONECT O4 1 C11 CONECT C11 3 O4 O3 C10 CONECT O3 2 C11 H3 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 C3 H8 CONECT C7 4 C8 N6 H7C1 H7C2 CONECT N6 3 C7 C5 H6 CONECT C5 4 N6 C4 H5C1 H5C2 CONECT C3 4 C8 C2 C4 HA CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT C4 3 C5 C3 NZ CONECT NZ 2 C4 CE CONECT CE 4 NZ CD HEC1 HEC2 CONECT CD 4 CE CG HDC1 HDC2 CONECT CG 4 CD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HB CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H3 1 O3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 N6 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HA 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1 1 O1 CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HB 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET CYJ 52 HETSYN CYJ 2-AMINO-6-(3-CARBOXY-1-[(4-CARBOXY-2-OXO-BUTYLAMINO)-ME HETSYN 2 CYJ THYL]-PROPYLIDENEAMINO)-HEXANOIC ACID HETNAM CYJ (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)P HETNAM 2 CYJ IPERIDIN-3-YLIDENE]-L-LYSINE FORMUL CYJ C16 H27 N3 O6 RESIDUE CYK 34 CONECT C2 4 C3 C1 H2 H2A CONECT C5 3 O3 N1 C6 CONECT C4 3 C3 O2 O1 CONECT O3 1 C5 CONECT N1 3 C5 C3 HN1 CONECT C3 4 C2 C4 N1 H3 CONECT O2 2 C4 HO2 CONECT O1 1 C4 CONECT C1 4 C2 S H1 H1A CONECT S 2 C1 HS CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HS 1 S CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET CYK 34 HETNAM CYK N-hexanoyl-L-homocysteine FORMUL CYK C10 H19 N1 O3 S1 RESIDUE CYL 25 CONECT C1 4 C2 N1 C7 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 O6 H61 H62 CONECT N1 3 C1 HN11 HN12 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT C7 3 C1 C5 H7 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT HO6 1 O6 END HET CYL 25 HETNAM CYL VALIENAMINE FORMUL CYL C7 H13 N1 O4 RESIDUE CYM 17 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB CD CONECT CD 4 SG HD1 HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET CYM 17 HETNAM CYM S-METHYLCYSTEINE FORMUL CYM C4 H9 N1 O2 S1 RESIDUE CYN 2 CONECT C 1 N CONECT N 1 C END HET CYN 2 HETNAM CYN CYANIDE ION FORMUL CYN C1 N1 1- RESIDUE CYO 3 END HET CYO 3 HETNAM CYO OXYGENS BOUND TO CYS SG FORMUL CYO O3 RESIDUE CYP 62 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT O12 2 C1 HO2 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 CA4 CONECT CA4 4 SG2 CB4 CA5 HA4 CONECT CB4 3 CA4 CG4 CH4 CONECT CG4 3 CB4 CD4 HG4 CONECT CD4 3 CG4 CE4 HD4 CONECT CE4 3 CD4 CZ4 HE4 CONECT CZ4 3 CE4 CH4 HZ4 CONECT CH4 3 CB4 CZ4 CH5 CONECT CH5 3 CH4 CZ5 CB5 CONECT CZ5 3 CH5 CE5 HZ5 CONECT CE5 3 CZ5 CD5 HE5 CONECT CD5 3 CE5 CG5 HD5 CONECT CG5 3 CD5 CB5 HG5 CONECT CB5 3 CH5 CG5 CA5 CONECT CA5 4 CA4 CB5 O5 HA5 CONECT O5 2 CA5 HO5 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HO2 1 O12 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA4 1 CA4 CONECT HG4 1 CG4 CONECT HD4 1 CD4 CONECT HE4 1 CE4 CONECT HZ4 1 CZ4 CONECT HZ5 1 CZ5 CONECT HE5 1 CE5 CONECT HD5 1 CD5 CONECT HG5 1 CG5 CONECT HA5 1 CA5 CONECT HO5 1 O5 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 END HET CYP 62 HETNAM CYP 9R,10R-9-GLUTATHIONYL-10-HYDROXY-9,10-DIHYDRO PHENANTHR HETNAM 2 CYP ENE FORMUL CYP C24 H27 N3 O7 S1 RESIDUE CYQ 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG P HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT P 4 CD O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET CYQ 22 HETSYN CYQ S-METHYL PHOSPHOCYSTEINE HETNAM CYQ 2-AMINO-3-PHOSPHONOMETHYLSULFANYL-PROPIONIC ACID FORMUL CYQ C4 H10 N1 O5 P1 S1 RESIDUE CYR 37 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 N2 C3 HC2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 N7 SG CONECT N7 3 C7 HN71 HN72 CONECT SG 2 C7 CB CONECT CB 4 SG CA HB3 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA H H2 CONECT OXT 2 C HXT CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET CYR 37 HETSYN CYR L-CYSTEIN-S-1-(IMINOMETHYL)-L-ORNITHINE HETNAM CYR N~5~-[{[(2R)-2-AMINO-2-CARBOXYETHYL]SULFANYL}(IMINIO)ME HETNAM 2 CYR THYL]-L-ORNITHINATE FORMUL CYR C9 H19 N4 O4 S1 1+ RESIDUE CYS 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET CYS 14 HETNAM CYS CYSTEINE FORMUL CYS C3 H7 N1 O2 S1 RESIDUE CYT 13 CONECT N3 3 C4 C2 HN3 CONECT C4 3 N3 N4 C5 CONECT N1 2 C2 C6 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET CYT 13 HETSYN CYT CYTOSINE HETNAM CYT 6-AMINOPYRIMIDIN-2(1H)-ONE FORMUL CYT C4 H5 N3 O1 RESIDUE CYU 151 CONECT P1 4 O4 O5 O6 O7 CONECT O1 2 C11 HO1 CONECT O2 2 C13 HO2 CONECT O3 2 C15 C45 CONECT O4 2 P1 C17 CONECT O5 2 P1 HO5 CONECT O6 2 P1 HO6 CONECT O7 1 P1 CONECT O8 2 C16 C19 CONECT O9 2 C21 HO9 CONECT O10 2 C19 C23 CONECT O11 2 C29 C28 CONECT N1 1 C1 CONECT N2 2 C27 C29 CONECT C1 2 N1 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C50 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C49 CONECT C8 3 C7 C9 C48 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 C47 H10 CONECT C11 4 O1 C10 C12 H11 CONECT C12 4 C11 C13 C46 H12 CONECT C13 4 O2 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 O3 C14 C16 H15 CONECT C16 4 O8 C15 C17 H16 CONECT C17 4 O4 C16 C18 H17 CONECT C18 4 C17 C19 C43 C44 CONECT C19 4 O8 O10 C18 C20 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 O9 C20 C22 H21 CONECT C22 4 C21 C23 C42 H22 CONECT C23 4 O10 C22 C24 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N2 C26 C28 CONECT C29 3 O11 N2 C30 CONECT C28 3 O11 C27 H28 CONECT C30 4 C29 C31 C41 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 N3 H321 H322 CONECT C41 4 C30 H411 H412 H413 CONECT C42 4 C22 H421 H422 H423 CONECT C43 4 C18 H431 H432 H433 CONECT C44 4 C18 H441 H442 H443 CONECT C45 4 O3 H451 H452 H453 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C10 H471 H472 H473 CONECT C48 4 C8 H481 H482 H483 CONECT C49 4 C7 H491 H492 H493 CONECT C50 4 C3 H501 H502 H503 CONECT C33 3 C34 N3 O12 CONECT C34 4 C33 C35 O13 H34 CONECT C35 4 C34 C36 O14 H35 CONECT C36 4 C35 C37 N4 H36 CONECT C37 4 C36 O15 H371 H372 CONECT C38 4 O15 H381 H382 H383 CONECT C39 4 N4 H391 H392 H393 CONECT C40 4 N4 H401 H402 H403 CONECT N3 3 C32 C33 HN3 CONECT N4 3 C36 C39 C40 CONECT O12 1 C33 CONECT O13 2 C34 HO13 CONECT O14 2 C35 HO14 CONECT O15 2 C37 C38 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HN3 1 N3 CONECT HO13 1 O13 CONECT HO14 1 O14 END HET CYU 151 HETNAM CYU CALYCULIN A FORMUL CYU C50 H81 N4 O15 P1 RESIDUE CYV 99 CONECT O43 1 C42 CONECT C42 3 O43 O44 N41 CONECT O44 2 C42 C46 CONECT C46 4 O44 C49 C48 C47 CONECT C49 4 C46 H491 H492 H493 CONECT C48 4 C46 H481 H482 H483 CONECT C47 4 C46 H471 H472 H473 CONECT N41 3 C42 C39 HN41 CONECT C39 4 N41 C40 C37 H39 CONECT C40 4 C39 O45 H401 H402 CONECT O45 2 C40 HO45 CONECT C37 3 C39 O38 N36 CONECT O38 1 C37 CONECT N36 3 C37 C32 HN36 CONECT C32 4 N36 C33 C30 H32 CONECT C33 4 C32 C35 C34 H33 CONECT C35 4 C33 H351 H352 H353 CONECT C34 4 C33 H341 H342 H343 CONECT C30 3 C32 O31 C29 CONECT O31 1 C30 CONECT C29 4 C30 C22 H291 H292 CONECT C22 4 C29 C23 C21 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C21 3 C22 O28 N20 CONECT O28 1 C21 CONECT N20 3 C21 C12 HN20 CONECT C12 4 N20 C5 C19 H12 CONECT C5 4 C12 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 O11 O8 CONECT O11 2 C7 C9 CONECT C9 4 O11 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT O8 1 C7 CONECT C19 4 C12 C13 H191 H192 CONECT C13 4 C19 C14 C17 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 C15 C17 HN16 CONECT C17 3 C13 N16 O18 CONECT O18 1 C17 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT HN41 1 N41 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT HO45 1 O45 CONECT HN36 1 N36 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN20 1 N20 CONECT H12 1 C12 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN16 1 N16 END HET CYV 99 HETNAM CYV ETHYL (4R)-4-{[(2R,5S)-5-{[N-(TERT-BUTOXYCARBONYL)-L-SE HETNAM 2 CYV RYL]AMINO}-6-METHYL-2-(3-METHYLBUT-2-EN-1-YL)-4-OXOHEPT HETNAM 3 CYV ANOYL]AMINO}-5-[(3R)-2-OXOPYRROLIDIN-3-YL]PENTANOATE FORMUL CYV C32 H54 N4 O9 RESIDUE CYW 23 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB HBA CONECT SG 2 CB C1 CONECT HN 1 N CONECT C1 3 SG O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 H3A H3B CONECT OXT 2 C HXT CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HXT 1 OXT END HET CYW 23 HETSYN CYW lactoylglutathione HETNAM CYW S-[(2R)-2-hydroxypropanoyl]-L-cysteine FORMUL CYW C6 H11 N1 O4 S1 RESIDUE CYX 19 CONECT C1 3 C2 O3 H11 CONECT C2 3 C1 C4 C5 CONECT O3 1 C1 CONECT C4 3 C2 H41 H42 CONECT C5 4 C2 C6 H51 H52 CONECT C6 4 C5 P7 H61 H62 CONECT P7 4 C6 O8 O9 O10 CONECT O8 2 P7 H81 CONECT O9 2 P7 H91 CONECT O10 1 P7 CONECT H11 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 O8 CONECT H91 1 O9 END HET CYX 19 HETNAM CYX (3-FORMYL-BUT-3-ENYL)-PHOSPHONIC ACID FORMUL CYX C5 H9 O4 P1 RESIDUE CYY 25 CONECT C1 4 C2 C6 N1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT N1 3 C1 HN11 HN12 CONECT N3 3 C3 HN31 HN32 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET CYY 25 HETNAM CYY 2-DEOXYSTREPTAMINE FORMUL CYY C6 H14 N2 O3 RESIDUE CYZ 40 CONECT C1 4 C2 C6 C8 H11A CONECT C2 4 C1 C3 C7 H21 CONECT C3 3 C2 C4 H31A CONECT C4 3 C3 C5 H41 CONECT C5 4 C4 C6 C7 H51 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C2 C5 H71 H72 CONECT C8 4 C1 N1 N2 H81 CONECT N1 3 C8 S1 HN1 CONECT S1 4 N1 C9 O1 O2 CONECT C9 3 S1 C10 C11 CONECT C10 3 C9 N2 C14 CONECT N2 3 C8 C10 HN2 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 S2 CONECT C13 3 C12 C14 CL CONECT C14 3 C10 C13 H14 CONECT CL 1 C13 CONECT S2 4 C12 O3 O4 N3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N3 3 S2 H31 H32 CONECT H11A 1 C1 CONECT H21 1 C2 CONECT H31A 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H31 1 N3 CONECT H32 1 N3 END HET CYZ 40 HETSYN CYZ 3-BICYCLO[2.2.1]HEPT-5-EN-2-YL-6-CHLORO-3,4- DIHYDRO-2H HETSYN 2 CYZ -1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1 DIOXIDE HETNAM CYZ CYCLOTHIAZIDE FORMUL CYZ C14 H16 Cl1 N3 O4 S2 RESIDUE CZ0 29 CONECT C1 3 C2 C4 H1 CONECT N1 3 O2 C3 O3 CONECT C2 3 C1 C3 O15 CONECT O2 1 N1 CONECT C3 3 N1 C2 C6 CONECT O3 1 N1 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C3 C5 C7 CONECT C7 3 C6 C10 H7 CONECT C8 3 C5 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C7 C9 O11 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 O16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 C17 CONECT O15 2 C2 HO15 CONECT O16 1 C12 CONECT C17 4 C14 H17 H17A H17B CONECT H1 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT HO15 1 O15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET CZ0 29 HETNAM CZ0 8-hydroxy-4-methyl-9-nitro-2H-benzo[g]chromen-2-one FORMUL CZ0 C14 H9 N1 O5 RESIDUE CZ2 18 CONECT N 3 CA H2 H CONECT CA 4 N CB C HCA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB AS CONECT C 3 CA O OXT CONECT O 1 C CONECT AS 3 SG O1 O2 CONECT O1 2 AS HO1 CONECT O2 2 AS HO2 CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET CZ2 18 HETSYN CZ2 THIARSA DIHYDROXY CYSTEINE HETNAM CZ2 S-(DIHYDROXYARSINO)CYSTEINE FORMUL CZ2 C3 H8 As1 N1 O4 S1 RESIDUE CZ3 128 CONECT CAU 3 CAQ CCA HAU CONECT CAQ 3 CAU CAO HAQ CONECT CAO 3 CAQ CAR HAO CONECT CAR 3 CAO CAV HAR CONECT CAV 3 CAR CCA HAV CONECT CCA 3 CAU CAV SBU CONECT SBU 2 CCA CCC CONECT CCC 3 SBU NBK NCO CONECT NBK 2 CCC NBI CONECT NBI 2 NBK NBM CONECT NBM 2 NBI NCO CONECT NCO 3 CCC NBM CBG CONECT CBG 4 NCO CCI HBG HBGA CONECT CCI 4 CBG CBC NCM HCI CONECT CBC 4 CCI CBA HBC HBCA CONECT CBA 4 CBC CBE HBA HBAA CONECT CBE 4 CBA NCM HBE HBEA CONECT NCM 3 CCI CBE CBY CONECT CBY 3 NCM OAI CCK CONECT OAI 1 CBY CONECT CCK 4 CBY NBO CCG HCK CONECT NBO 3 CCK C HNBO CONECT C 3 NBO O CA CONECT O 1 C CONECT CA 4 C CB N HA CONECT CB 4 CA HB HBB HBD CONECT N 3 CA CAA HN CONECT CAA 4 N HAA HAAA HAAB CONECT CCG 4 CCK CAE OBS HCG CONECT CAE 4 CCG HAE HAEA HAEB CONECT OBS 2 CCG CAY CONECT CAY 4 OBS CAM HAY HAYA CONECT CAM 2 CAY CAK CONECT CAK 2 CAM CAL CONECT CAL 2 CAK CAN CONECT CAN 2 CAL CAZ CONECT CAZ 4 CAN OBT HAZ HAZA CONECT OBT 2 CAZ CCH CONECT CCH 4 OBT CAF CCL HCH CONECT CAF 4 CCH HAF HAFA HAFB CONECT CCL 4 CCH NBP CBZ HCL CONECT NBP 3 CCL CBX HNBP CONECT CBX 3 NBP OAH CCF CONECT OAH 1 CBX CONECT CCF 4 CBX CAD NBR HCF CONECT CAD 4 CCF HAD HADA HADB CONECT NBR 3 CCF CAB HNBR CONECT CAB 4 NBR HAB HABA HABB CONECT CBZ 3 CCL OAJ NCN CONECT OAJ 1 CBZ CONECT NCN 3 CBZ CBF CCJ CONECT CBF 4 NCN CBB HBF HBFA CONECT CBB 4 CBF CBD HBBA HBBB CONECT CBD 4 CBB CCJ HBDA HBDB CONECT CCJ 4 NCN CBD CBH HCJ CONECT CBH 4 CCJ NCP HBH HBHA CONECT NCP 3 CBH NBN CCD CONECT NBN 2 NCP NBJ CONECT NBJ 2 NBN NBL CONECT NBL 2 NBJ CCD CONECT CCD 3 NCP NBL SBV CONECT SBV 2 CCD CCB CONECT CCB 3 SBV CAW CAX CONECT CAW 3 CCB CAS HAW CONECT CAS 3 CAW CAP HAS CONECT CAP 3 CAS CAT HAP CONECT CAT 3 CAP CAX HAT CONECT CAX 3 CCB CAT HAX CONECT HAU 1 CAU CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAR 1 CAR CONECT HAV 1 CAV CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HCI 1 CCI CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HCK 1 CCK CONECT HNBO 1 NBO CONECT HA 1 CA CONECT HB 1 CB CONECT HBB 1 CB CONECT HBD 1 CB CONECT HN 1 N CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HCG 1 CCG CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HCH 1 CCH CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HCL 1 CCL CONECT HNBP 1 NBP CONECT HCF 1 CCF CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HNBR 1 NBR CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HBDA 1 CBD CONECT HBDB 1 CBD CONECT HCJ 1 CCJ CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HAW 1 CAW CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAT 1 CAT CONECT HAX 1 CAX END HET CZ3 128 HETNAM CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-meth HETNAM 2 CZ3 yl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine HETNAM 3 CZ3 -1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazo HETNAM 4 CZ3 le] FORMUL CZ3 C46 H60 N14 O6 S2 RESIDUE CZ6 53 CONECT CAA 4 CAY HAA HAAA HAAB CONECT CAB 4 CAY HAB HABA HABB CONECT CAC 4 CBA HAC HACA HACB CONECT CAD 4 CBB HAD HADA HADB CONECT CAE 4 CBB HAE HAEA HAEB CONECT NAF 3 CAW HNAF HNAA CONECT OAG 1 CAT CONECT OAH 1 CAU CONECT OAI 1 CAT CONECT CAJ 3 SAS CAX HAJ CONECT CAK 4 NAO BAY HAK HAKA CONECT CAL 4 CAY CBA HAL HALA CONECT NAM 2 OAP CAV CONECT NAN 3 CAW CAX HNAN CONECT NAO 3 CAK CAU HNAO CONECT OAP 2 NAM CBB CONECT OAQ 2 BAY CAY CONECT OAR 2 BAY CBA CONECT SAS 2 CAJ CAW CONECT CAT 3 OAG OAI CBB CONECT CAU 3 OAH NAO CAV CONECT CAV 3 NAM CAU CAX CONECT CAW 3 NAF NAN SAS CONECT CAX 3 CAJ NAN CAV CONECT BAY 3 CAK OAQ OAR CONECT CAY 4 CAA CAB CAL OAQ CONECT CBA 4 CAC CAL OAR HBA CONECT CBB 4 CAD CAE OAP CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HNAF 1 NAF CONECT HNAA 1 NAF CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAN 1 NAN CONECT HNAO 1 NAO CONECT HBA 1 CBA END HET CZ6 53 HETNAM CZ6 2-({[(1Z)-1-(2-amino-3H-1,3-thiazol-1-ium-4-yl)-2-oxo-2 HETNAM 2 CZ6 -({[(6S)-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methyl HETNAM 3 CZ6 }amino)ethylidene]amino}oxy)-2-methylpropanoate FORMUL CZ6 C16 H25 B1 N4 O6 S1 RESIDUE CZ7 47 CONECT C 3 O CA NAQ CONECT N 3 CA CAT HN CONECT O 1 C CONECT CA 4 C N CAX HA CONECT CAA 4 CAM HAA HAAA HAAB CONECT OAC 1 CAT CONECT OAD 1 CAU CONECT OAE 1 CAV CONECT OAF 2 CAW HOAF CONECT OAG 2 BAY HOAG CONECT OAH 2 BAY HOAH CONECT CAI 3 CAK CAW HAI CONECT CAJ 3 CAL CAW HAJ CONECT CAK 3 CAI CAX HAK CONECT CAL 3 CAJ CAX HAL CONECT CAM 4 CAA NBA HAM HAMA CONECT CAN 4 NAQ BAY HAN HANA CONECT CAO 3 CAP NBA HAO CONECT CAP 3 CAO NBB HAP CONECT NAQ 3 C CAN HNAQ CONECT CAT 3 N OAC NBB CONECT CAU 3 OAD CAV NBA CONECT CAV 3 OAE CAU NBB CONECT CAW 3 OAF CAI CAJ CONECT CAX 3 CA CAK CAL CONECT BAY 3 OAG OAH CAN CONECT NBA 3 CAM CAO CAU CONECT NBB 3 CAP CAT CAV CONECT HN 1 N CONECT HA 1 CA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HNAQ 1 NAQ END HET CZ7 47 HETNAM CZ7 ({[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H) HETNAM 2 CZ7 -yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}met HETNAM 3 CZ7 hyl)boronic acid FORMUL CZ7 C16 H19 B1 N4 O7 RESIDUE CZ8 55 CONECT C 3 O CA NAS CONECT N 3 CA CAV HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAN HB HBA CONECT CAA 4 CAM HAA HAAA HAAB CONECT OAC 1 CAV CONECT OAD 1 CAW CONECT OAE 1 CAX CONECT OAF 2 CAY HOAF CONECT OAG 2 BAY HOAG CONECT OAH 2 BAY HOAH CONECT CAI 3 CAK CAY HAI CONECT CAJ 3 CAL CAY HAJ CONECT CAK 3 CAI CAZ HAK CONECT CAL 3 CAJ CAZ HAL CONECT CAM 4 CAA NBC HAM HAMA CONECT CAN 4 CB CAZ HAN HANA CONECT CAP 4 NAS BAY HAP HAPA CONECT CAQ 4 CAR NBC HAQ HAQA CONECT CAR 4 CAQ NBD HAR HARA CONECT NAS 3 C CAP HNAS CONECT CAV 3 N OAC NBD CONECT CAW 3 OAD CAX NBC CONECT CAX 3 OAE CAW NBD CONECT BAY 3 OAG OAH CAP CONECT CAY 3 OAF CAI CAJ CONECT CAZ 3 CAK CAL CAN CONECT NBC 3 CAM CAQ CAW CONECT NBD 3 CAR CAV CAX CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS END HET CZ8 55 HETNAM CZ8 ({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]a HETNAM 2 CZ8 mino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic HETNAM 3 CZ8 acid FORMUL CZ8 C18 H25 B1 N4 O7 RESIDUE CZ9 52 CONECT C 3 O CA NAR CONECT N 3 CA CAU HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT CAA 4 CAM HAA HAAA HAAB CONECT OAC 1 CAU CONECT OAD 1 CAV CONECT OAE 1 CAW CONECT OAG 2 BAY HOAG CONECT OAH 2 BAY HOAH CONECT CAM 4 CAA NBB HAM HAMA CONECT CAN 4 NAR BAY HAN HANA CONECT CAO 4 CAP NBB HAO HAOA CONECT CAP 4 CAO NBC HAP HAPA CONECT NAR 3 C CAN HNAR CONECT CAU 3 N OAC NBC CONECT CAV 3 OAD CAW NBB CONECT CAW 3 OAE CAV NBC CONECT BAY 3 OAG OAH CAN CONECT NBB 3 CAM CAO CAV CONECT NBC 3 CAP CAU CAW CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOH 1 OH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAR 1 NAR CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET CZ9 52 HETNAM CZ9 N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxo HETNAM 2 CZ9 piperazin-1-yl)carbonyl]-D-tyrosinamide FORMUL CZ9 C17 H23 B1 N4 O7 RESIDUE CZA 45 CONECT O2 1 C6 CONECT C6 3 O2 C3 C5 CONECT C3 3 C6 C2 C4 CONECT C2 3 C3 O1 C1 CONECT O1 1 C2 CONECT C1 4 C2 H11 H12 H13 CONECT C5 4 C6 C7 N1 H5 CONECT C7 4 C5 C15 C8 H7 CONECT C15 3 C7 C16 C14 CONECT C16 3 C15 N2 H161 CONECT N2 3 C16 C17 HN2 CONECT C17 3 N2 C14 C18 CONECT C14 3 C15 C17 C13 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C13 H20 CONECT C13 3 C14 C20 C12 CONECT C12 4 C13 C8 H121 H122 CONECT C8 4 C7 C12 C9 H8 CONECT C9 4 C8 C10 C11 N1 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT N1 3 C5 C9 C4 CONECT C4 3 C3 N1 O3 CONECT O3 2 C4 HO3 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H161 1 C16 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET CZA 45 HETNAM CZA (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A HETNAM 2 CZA ,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4, HETNAM 3 CZA 5,6-CD]INDOL-11-ONE FORMUL CZA C20 H20 N2 O3 RESIDUE CZB 56 CONECT O18 1 C3 CONECT C3 3 O18 N4 C2 CONECT N4 3 C3 C5 C9 CONECT C5 3 N4 C6 H5 CONECT C9 3 N4 C8 N1 CONECT C8 4 C9 C26 N7 H8 CONECT C26 4 C8 C27 H261 H262 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C19 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 O25 CONECT O25 2 C22 H25 CONECT N1 2 C9 C2 CONECT C2 4 C3 N1 O33 C10 CONECT O33 2 C2 O34 CONECT O34 2 O33 H34 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 BR17 C15 CONECT BR17 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN7 1 N7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H25 1 O25 CONECT H34 1 O34 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET CZB 56 HETSYN CZB BR-COELENETERAZINE HETNAM CZB (2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4-H HETNAM 2 CZB YDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ON HETNAM 3 CZB E FORMUL CZB C26 H22 Br1 N3 O4 RESIDUE CZH 55 CONECT N1 2 C2 C9 CONECT C2 4 N1 C3 C10 O33 CONECT C3 3 C2 N4 O18 CONECT N4 3 C3 C5 C9 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 N7 C19 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C26 CONECT C9 3 N1 N4 C8 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 2 C14 H17 CONECT O18 1 C3 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 H25 CONECT C26 4 C8 C27 H261 H262 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT O33 2 C2 O34 CONECT O34 2 O33 H34 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 O34 END HET CZH 55 HETSYN CZH 8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROX HETSYN 2 CZH Y-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE HETNAM CZH C2-HYDROPEROXY-COELENTERAZINE FORMUL CZH C26 H21 N3 O5 RESIDUE CZI 56 CONECT I 1 C14 CONECT C14 3 I C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C10 CONECT C10 4 C11 C2 H101 H102 CONECT C2 4 C10 O33 N1 C3 CONECT O33 2 C2 O34 CONECT O34 2 O33 H34 CONECT N1 2 C2 C9 CONECT C9 3 N1 N4 C8 CONECT N4 3 C9 C3 C5 CONECT C3 3 C2 N4 O18 CONECT O18 1 C3 CONECT C5 3 N4 C6 H5 CONECT C8 4 C9 C26 N7 H8 CONECT C26 4 C8 C27 H261 H262 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C19 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 O25 CONECT O25 2 C22 H25 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H34 1 O34 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN7 1 N7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H25 1 O25 END HET CZI 56 HETSYN CZI I-COELENETERAZINE HETNAM CZI (2R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(4-IO HETNAM 2 CZI DOBENZYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE FORMUL CZI C26 H22 I1 N3 O4 RESIDUE CZL 23 CONECT FE8 4 FE6 S1B S3B S4B CONECT S1A 4 FE1 FE2 FE4 HS1A CONECT S1B 4 FE5 FE6 FE8 HS1B CONECT S2A 4 FE1 FE2 FE3 HS2A CONECT S2B 2 FE2 FE6 CONECT S3A 2 FE4 FE5 CONECT S3B 4 FE6 FE7 FE8 HS3B CONECT S4A 4 FE1 FE3 FE4 HS4A CONECT S4B 4 FE5 FE7 FE8 HS4B CONECT S5A 2 FE3 FE7 CONECT HS1A 1 S1A CONECT HS1B 1 S1B CONECT HS2A 1 S2A CONECT HS3B 1 S3B CONECT HS4A 1 S4A CONECT HS4B 1 S4B END HET CZL 23 HETNAM CZL L-Cluster (Fe8S9) FORMUL CZL Fe8 H6 S9 RESIDUE CZM 46 CONECT OA 2 CA2 HOA CONECT CA2 3 OA CA3 CA1 CONECT CA3 3 CA2 CA4 CA7 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA5 CA1 HA6 CONECT CA1 3 CA2 CA6 CA CONECT CA 3 CA1 NA HA CONECT NA 2 CA CC1 CONECT CC1 3 NA CC6 CC2 CONECT CC6 3 CC1 CC5 HC6 CONECT CC5 3 CC6 CC4 HC5 CONECT CC4 3 CC5 CC3 HC4 CONECT CC3 3 CC4 CC2 HC3 CONECT CC2 3 CC1 CC3 NB CONECT NB 2 CC2 CB CONECT CB 3 NB CB1 HB CONECT CB1 3 CB CB6 CB2 CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB4 3 CB5 CB3 HB4 CONECT CB3 3 CB4 CB2 CB7 CONECT CB2 3 CB1 CB3 OB CONECT OB 2 CB2 HOB CONECT CB7 4 CB3 HB71 HB72 HB73 CONECT CA7 4 CA3 HA71 HA72 HA73 CONECT HOA 1 OA CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HA 1 CA CONECT HC6 1 CC6 CONECT HC5 1 CC5 CONECT HC4 1 CC4 CONECT HC3 1 CC3 CONECT HB 1 CB CONECT HB6 1 CB6 CONECT HB5 1 CB5 CONECT HB4 1 CB4 CONECT HOB 1 OB CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HB73 1 CB7 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA73 1 CA7 END HET CZM 46 HETSYN CZM 3,3'-ME2-SALOPHEN HETNAM CZM 'N,N'-BIS-(2-HYDROXY-3-METHYL-BENZYLIDENE)-BENZENE-1,2- HETNAM 2 CZM DIAMINE' FORMUL CZM C22 H20 N2 O2 RESIDUE CZN 62 CONECT O21 1 C3 CONECT C3 3 O21 N4 C2 CONECT N4 3 C3 C5 C9 CONECT C5 3 N4 C6 H5 CONECT C9 3 N4 C8 N1 CONECT C8 4 C9 N7 C29 H8 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C22 CONECT C22 3 C6 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT O28 2 C25 H28 CONECT C29 4 C8 C30 H291 H292 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT N1 2 C9 C2 CONECT C2 4 C3 N1 O36 C10 CONECT O36 2 C2 O37 CONECT O37 2 O36 H37 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C18 3 C13 C19 C17 CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C19 H20 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 O28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 O37 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 END HET CZN 62 HETSYN CZN N-COELENETERAZINE HETNAM CZN (2S,8R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(2 HETNAM 2 CZN -NAPHTHYLMETHYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H) HETNAM 3 CZN -ONE FORMUL CZN C30 H25 N3 O4 RESIDUE CZO 45 CONECT N1 3 CA1 HN1 HN1A CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG1 HG1A HG1B CONECT OG1 2 CB1 HOG1 CONECT C1 4 CA1 N2 N3 O CONECT N2 3 C1 CA2 HN2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT CA3 4 N3 C3 HA3 HA3A CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB2 HB2A CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT O 2 C1 HO CONECT OXT 2 C3 HOXT CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HOG1 1 OG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HOXT 1 OXT CONECT HO 1 O END HET CZO 45 HETNAM CZO [(2R,4S)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy- HETNAM 2 CZO 4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid FORMUL CZO C15 H21 N3 O6 RESIDUE CZP 60 CONECT O25 2 C22 H25 CONECT C22 3 O25 C23 C21 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C19 H24 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C24 C20 C6 CONECT C6 3 C19 N7 C5 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C26 C9 H8 CONECT C26 4 C8 C27 H261 H262 CONECT C27 4 C26 C28 C31 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C27 C30 H311 H312 CONECT C9 3 C8 N4 N1 CONECT N4 3 C9 C5 C3 CONECT C5 3 C6 N4 H5 CONECT N1 2 C9 C2 CONECT C2 4 N1 C3 O32 C10 CONECT C3 3 N4 C2 O18 CONECT O18 1 C3 CONECT O32 2 C2 O1 CONECT C10 4 C2 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O17 C15 CONECT O17 2 C14 H17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1 2 O32 HO1 CONECT H25 1 O25 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 O17 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO1 1 O1 END HET CZP 60 HETSYN CZP CP-COELENETERAZINE HETNAM CZP (8R)-8-(CYCLOPENTYLMETHYL)-2-HYDROPEROXY-2-(4-HYDROXYBE HETNAM 2 CZP NZYL)-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRA HETNAM 3 CZP ZIN-3(2H)-ONE FORMUL CZP C25 H27 N3 O5 RESIDUE CZZ 16 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA CONECT CB 4 CA SG HCB1 HCB2 CONECT SG 2 CB AS CONECT AS 2 SG O1 CONECT O1 2 AS HO1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HO1 1 O1 CONECT HXT 1 OXT END HET CZZ 16 HETNAM CZZ THIARSAHYDROXY-CYSTEINE FORMUL CZZ C3 H7 As1 N1 O3 S1 RESIDUE D00 40 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P H1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'' H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 C11 H41 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C10 4 C11 H12 H11 H8 CONECT C11 4 N4 C10 H13 H14 CONECT OP3 2 P H9 CONECT H1 1 OP1 CONECT H5'' 1 C5' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'' 1 C2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C10 CONECT H11 1 C10 CONECT H8 1 C10 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H9 1 OP3 END HET D00 40 HETNAM D00 2'-deoxy-N-ethylcytidine 5'-(dihydrogen phosphate) FORMUL D00 C11 H18 N3 O7 P1 RESIDUE D01 48 CONECT N1 3 C1 C8 HN1 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 S1 CONECT S1 4 C8 O1 O2 N2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N2 3 S1 C9 C20 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 C9 N3 H101 H102 CONECT N3 3 C10 C11 C19 CONECT C11 3 N3 O3 C12 CONECT O3 1 C11 CONECT C12 3 C11 C13 S2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N4 CONECT C15 3 C14 S2 C16 CONECT S2 2 C12 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N4 H18 CONECT N4 3 C14 C18 O4 CONECT O4 1 N4 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 N2 C19 H201 H202 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET D01 48 HETSYN D01 2-[[4-[(5-CHLOROINDOL-2-YL)SULFONYL]PIPERAZIN-1-YL] CAR HETSYN 2 D01 BONYL]THIENO[3,2-B]PYRIDINE N-OXIDE HETNAM D01 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL} HETNAM 2 D01 CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE FORMUL D01 C20 H17 Cl1 N4 O4 S2 RESIDUE D02 29 CONECT CAA 4 OAM HAA HAAA HAAB CONECT NAB 3 SAW HNAB HNAA CONECT OAC 1 CAN CONECT OAD 1 SAW CONECT OAE 1 SAW CONECT FAF 1 CAP CONECT FAG 1 CAQ CONECT FAH 1 CAR CONECT FAI 1 CAS CONECT CAJ 3 CAO NAV HAJ CONECT NAK 2 NAL CAO CONECT NAL 2 NAK NAV CONECT OAM 2 CAA CAN CONECT CAN 3 OAC OAM CAO CONECT CAO 3 CAJ NAK CAN CONECT CAP 3 FAF CAR CAT CONECT CAQ 3 FAG CAS CAT CONECT CAR 3 FAH CAP CAU CONECT CAS 3 FAI CAQ CAU CONECT CAT 3 CAP CAQ NAV CONECT CAU 3 CAR CAS SAW CONECT NAV 3 CAJ NAL CAT CONECT SAW 4 NAB OAD OAE CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAJ 1 CAJ END HET D02 29 HETNAM D02 methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)-1H-1,2 HETNAM 2 D02 ,3-triazole-4-carboxylate FORMUL D02 C10 H6 F4 N4 O4 S1 RESIDUE D04 39 CONECT NAA 3 SAY HNAA HNAB CONECT OAB 1 SAY CONECT OAC 1 SAY CONECT FAD 1 CAP CONECT FAE 1 CAQ CONECT FAF 1 CAR CONECT FAG 1 CAS CONECT CAH 3 CAT NAX HAH CONECT CAI 4 CAJ CAK HAI HAIA CONECT CAJ 4 CAI CAL HAJ HAJA CONECT CAK 4 CAI CAM HAK HAKA CONECT CAL 4 CAJ CAW HAL HALA CONECT CAM 4 CAK CAW HAM HAMA CONECT NAN 2 NAO CAT CONECT NAO 2 NAN NAX CONECT CAP 3 FAD CAR CAU CONECT CAQ 3 FAE CAS CAU CONECT CAR 3 FAF CAP CAV CONECT CAS 3 FAG CAQ CAV CONECT CAT 3 CAH NAN CAW CONECT CAU 3 CAP CAQ NAX CONECT CAV 3 CAR CAS SAY CONECT CAW 4 CAL CAM CAT HAW CONECT NAX 3 CAH NAO CAU CONECT SAY 4 NAA OAB OAC CAV CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAW 1 CAW END HET D04 39 HETNAM D04 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-2,3,5,6-tetraflu HETNAM 2 D04 orobenzenesulfonamide FORMUL D04 C14 H14 F4 N4 O2 S1 RESIDUE D05 45 CONECT N8 3 C7 C9 HN8 CONECT C7 3 N8 N6 C20 CONECT N6 2 C7 C5 CONECT C5 3 N6 C4 N1 CONECT C4 3 C5 C9 C3 CONECT C9 3 N8 C4 O9 CONECT N1 3 C5 N2 C11 CONECT N2 2 N1 C3 CONECT C3 3 C4 N2 C1 CONECT O9 1 C9 CONECT C11 3 N1 C16 C12 CONECT C16 3 C11 C15 CL16 CONECT C12 3 C11 C13 CL12 CONECT C15 3 C16 C14 H15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 CL14 CONECT CL14 1 C14 CONECT C1 4 C3 C2 H11 H12 CONECT C2 4 C1 H21 H22A H23A CONECT C20 4 C7 C21 H201 H202 CONECT CL16 1 C16 CONECT CL12 1 C12 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O23 CONECT C24 3 C23 C25 O24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT O23 2 C23 H23 CONECT O24 2 C24 H24 CONECT HN8 1 N8 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H23A 1 C2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H23 1 O23 CONECT H24 1 O24 END HET D05 45 HETSYN D05 DIN-232305 HETNAM D05 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENY HETNAM 2 D05 L)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE FORMUL D05 C20 H15 Cl3 N4 O3 RESIDUE D09 38 CONECT C'1 3 C'2 C'6 C11 CONECT C'2 3 C'1 C'3 O13 CONECT C'3 3 C'2 C'4 H'3 CONECT C'4 3 C'3 C'5 H'4 CONECT C'5 3 C'4 C'6 H'5 CONECT C'6 3 C'1 C'5 H'6 CONECT N1' 2 C2' C8' CONECT C10 4 C11 H10 H10A H10B CONECT C11 3 C'1 C10 C9' CONECT C13 4 O13 H13 H13A H13B CONECT O13 2 C'2 C13 CONECT C2' 3 N1' N2' N3' CONECT N2' 3 C2' HN2' HN2A CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN4' HN4A CONECT C5' 3 C4' C6' C8' CONECT C6' 3 C5' C7' C9' CONECT C7' 3 C6' O8' H7' CONECT C8' 3 N1' C5' O8' CONECT O8' 2 C7' C8' CONECT C9' 3 C11 C6' H9' CONECT H'3 1 C'3 CONECT H'4 1 C'4 CONECT H'5 1 C'5 CONECT H'6 1 C'6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN2' 1 N2' CONECT HN2A 1 N2' CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H7' 1 C7' CONECT H9' 1 C9' END HET D09 38 HETNAM D09 5-[(1E)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]py HETNAM 2 D09 rimidine-2,4-diamine FORMUL D09 C16 H16 N4 O2 RESIDUE D0M 19 CONECT N1 3 C1 H1 H13 CONECT C1 4 N1 C2 C4 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 H5 H6 H7 CONECT C4 4 C1 C5 H8 H9 CONECT C5 4 C4 H10 H11 H12 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 N1 END HET D0M 19 HETNAM D0M pentan-3-amine FORMUL D0M C5 H13 N1 RESIDUE D0R 86 CONECT C21 3 N74 O76 N20 CONECT N74 3 C21 C75 C95 CONECT C75 4 N74 C77 H75 H75A CONECT O76 1 C21 CONECT C77 3 C75 C80 N83 CONECT C80 3 C77 S81 H80 CONECT S81 2 C80 C82 CONECT C82 3 S81 N83 C85 CONECT N83 2 C77 C82 CONECT C85 4 C82 C86 C90 H85 CONECT C86 4 C85 H86 H86A H86B CONECT C90 4 C85 H90 H90A H90B CONECT C95 4 N74 H95 H95A H95B CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C18 C62 H19 CONECT C18 3 C19 O61 N58 CONECT O61 1 C18 CONECT C62 4 C19 C64 C68 H62 CONECT C64 4 C62 H64 H64A H64B CONECT C68 4 C62 H68 H68A H68B CONECT N11 3 C12 HN11 HN1A CONECT C12 4 N11 C13 C26 H12 CONECT C13 4 C12 C14 O41 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C44 N58 H15 CONECT C26 4 C12 C28 H26 H26A CONECT C28 3 C26 C31 C35 CONECT C31 3 C28 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C28 C34 H35 CONECT O41 2 C13 HO41 CONECT C44 4 C15 C45 H44 H44A CONECT C45 3 C44 C48 C52 CONECT C48 3 C45 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C45 C51 H52 CONECT N58 3 C18 C15 HN58 CONECT H75 1 C75 CONECT H75A 1 C75 CONECT H80 1 C80 CONECT H85 1 C85 CONECT H86 1 C86 CONECT H86A 1 C86 CONECT H86B 1 C86 CONECT H90 1 C90 CONECT H90A 1 C90 CONECT H90B 1 C90 CONECT H95 1 C95 CONECT H95A 1 C95 CONECT H95B 1 C95 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H64B 1 C64 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H68B 1 C68 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HO41 1 O41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT HN58 1 N58 CONECT HN1A 1 N11 END HET D0R 86 HETSYN D0R desthiazolylmethyloxycarbonyl ritonavir HETNAM D0R N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl] HETNAM 2 D0R -N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl} HETNAM 3 D0R carbamoyl)-L-valinamide FORMUL D0R C32 H45 N5 O3 S1 RESIDUE D0T 68 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C13 CONECT C8 3 C10 C12 C14 CONECT C9 3 C4 C7 C24 CONECT C10 3 C5 C8 C25 CONECT C11 3 C6 C12 O7 CONECT C12 3 C8 C11 O6 CONECT C13 3 C7 N1 O3 CONECT C14 3 C8 O1 O4 CONECT C15 3 C27 O2 O5 CONECT C16 3 C17 C18 H7 CONECT C17 3 C16 C19 H8 CONECT C18 3 C16 C20 H9 CONECT C19 3 C17 C22 H10 CONECT C20 3 C18 C22 H11 CONECT C21 4 C23 O6 H12 H13 CONECT C22 3 C19 C20 C28 CONECT C23 4 C21 C29 O7 H14 CONECT C24 4 C9 N2 H15 H16 CONECT C25 4 C10 N2 H17 H18 CONECT C26 4 N2 H19 H20 H21 CONECT C27 4 C15 C29 H22 H23 CONECT C28 4 C22 N1 H24 H25 CONECT C29 4 C23 C27 H26 H27 CONECT N1 3 C13 C28 H28 CONECT N2 3 C24 C25 C26 CONECT O1 1 C14 CONECT O2 2 C15 H30 CONECT O3 1 C13 CONECT O4 2 C14 H31 CONECT O5 1 C15 CONECT O6 2 C12 C21 CONECT O7 2 C11 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C23 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H28 1 N1 CONECT H30 1 O2 CONECT H31 1 O4 END HET D0T 68 HETNAM D0T (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylm HETNAM 2 D0T ethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro HETNAM 3 D0T -1,4-benzodioxine-5-carboxylic acid FORMUL D0T C29 H30 N2 O7 RESIDUE D10 32 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET D10 32 HETNAM D10 DECANE FORMUL D10 C10 H22 RESIDUE D11 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB P CONECT P 4 OG1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HXT 1 OXT END HET D11 22 HETSYN D11 O-PHOSPHONO-D-THREONINE HETNAM D11 D-PHOSPHOTHREONINE FORMUL D11 C4 H10 N1 O6 P1 RESIDUE D12 38 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET D12 38 HETNAM D12 DODECANE FORMUL D12 C12 H26 RESIDUE D13 43 CONECT C1 3 N2 N5 C18 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 N5 C12 CONECT N5 3 C1 C4 HN5 CONECT C6 3 C3 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C4 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 I14 C15 CONECT I14 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C1 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 S24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT S24 3 C21 O24 C25 CONECT O24 1 S24 CONECT C25 4 S24 H251 H252 H253 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET D13 43 HETNAM D13 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IM HETNAM 2 D13 IDAZOL-4-YL]-PYRIDINE FORMUL D13 C21 H16 I1 N3 O1 S1 RESIDUE D14 66 CONECT C1 3 C2 C6 C10 CONECT CL1 1 C9 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C12 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H6 CONECT C7 3 C2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 CL1 C8 C10 CONECT C10 3 C1 C9 H10 CONECT C12 3 C4 N13 O15 CONECT N13 3 C12 C14 HN13 CONECT C14 4 N13 C16 C20 H14 CONECT O15 1 C12 CONECT C16 4 C14 C17 N26 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 C24 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C14 C19 H20 H20A CONECT N26 3 C16 C27 HN26 CONECT C27 3 N26 C28 O29 CONECT C28 3 C27 N30 S33 CONECT O29 1 C27 CONECT N30 2 C28 C31 CONECT C31 3 N30 C32 C36 CONECT C32 3 C31 S33 C34 CONECT S33 2 C28 C32 CONECT C34 4 C32 N35 H34 H34A CONECT N35 3 C34 C36 C37 CONECT C36 4 C31 N35 H36 H36A CONECT C37 4 N35 H37 H37A H37B CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT C24 3 C18 O3 N6 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN26 1 N26 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT O3 1 C24 CONECT N6 3 C24 C25 C26 CONECT C25 4 N6 H24 H25 H26 CONECT C26 4 N6 H27 H28 H29 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C26 END HET D14 66 HETNAM D14 7-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-met HETNAM 2 D14 hyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carb HETNAM 3 D14 onyl]amino}cyclohexyl]isoquinoline-3-carboxamide FORMUL D14 C26 H29 Cl1 N6 O3 S1 RESIDUE D15 54 CONECT CAO 3 CAY CBB HAO CONECT CAY 3 CAO CL1 CAI CONECT CL1 1 CAY CONECT CAI 3 CAY CAH HAI CONECT CAH 3 CAI CAL HAH CONECT CAL 3 CAH CBB HAL CONECT CBB 3 CAO CAL CBF CONECT CBF 4 CBB CAR CAX HBF CONECT CAR 4 CBF CAQ HAR1 HAR2 CONECT CAQ 4 CAR NAA HAQ1 HAQ2 CONECT NAA 3 CAQ HAA1 HAA2 CONECT CAX 3 CBF OAC NAT CONECT OAC 1 CAX CONECT NAT 3 CAX CAZ HAT CONECT CAZ 3 NAT CAP CAM CONECT CAP 3 CAZ CBE HAP CONECT CBE 3 CAP CBD CBC CONECT CAM 3 CAZ CAN HAM CONECT CAN 3 CAM CBD HAN CONECT CBD 3 CBE CAN NAV CONECT NAV 3 CBD NAS HAV CONECT NAS 2 NAV CBC CONECT CBC 3 CBE NAS NAU CONECT NAU 3 CBC CAW HAU CONECT CAW 3 NAU OAB CBA CONECT OAB 1 CAW CONECT CBA 3 CAW CAJ CAK CONECT CAJ 3 CBA CAF HAJ CONECT CAF 3 CAJ CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAK HAG CONECT CAK 3 CBA CAG HAK CONECT HAO 1 CAO CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HBF 1 CBF CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAT 1 NAT CONECT HAP 1 CAP CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAV 1 NAV CONECT HAU 1 NAU CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG END HET D15 54 HETNAM D15 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1 HETNAM 2 D15 H-indazol-3-yl)benzamide FORMUL D15 C24 H22 Cl1 N5 O2 RESIDUE D16 54 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 CM2 N3 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 N1 C4A C8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 CP1 CONECT C11 3 S13 C16 C CONECT S13 2 C11 C14 CONECT C14 3 N10 S13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N10 HP11 HP12 HP13 CONECT HN1 1 N1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HP13 1 CP1 END HET D16 54 HETSYN D16 ZD1694; Raltitrexed HETNAM D16 TOMUDEX FORMUL D16 C21 H22 N4 O6 S1 RESIDUE D17 55 CONECT OE1 1 CD CONECT CD 3 OE1 OE2 CG CONECT OE2 2 CD HE2 CONECT CG 4 CD CB HG1C HG2C CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA CAU H CONECT CAU 3 N OBC CAT CONECT OBC 1 CAU CONECT CAT 3 CAU CAQ CAS CONECT CAQ 3 CAT CAO HAQ CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAP HAR CONECT CAP 3 CAR CAO HAP CONECT CAO 3 CAQ CAP CAN CONECT CAN 4 CAO NAY HAN1 HAN2 CONECT NAY 3 CAN CAA HAY CONECT CAA 3 NAY CAC CAB CONECT CAC 3 CAA CAE HAC CONECT CAE 3 CAC CAF HAE CONECT CAB 3 CAA CAG HAB CONECT CAG 3 CAB CAF HAG CONECT CAF 3 CAE CAG CAH CONECT CAH 3 CAF CAI HAH1 CONECT CAI 3 CAH SBG CAK CONECT SBG 2 CAI CAL CONECT CAL 3 SBG SBH NAX CONECT SBH 1 CAL CONECT NAX 3 CAL CAK HAX CONECT CAK 3 CAI NAX OBE CONECT OBE 1 CAK CONECT HE2 1 OE2 CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HXT 1 OXT CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAY 1 NAY CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH1 1 CAH CONECT HAX 1 NAX END HET D17 55 HETNAM D17 N-({3-[({4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylide HETNAM 2 D17 ne)methyl]phenyl}amino)methyl]phenyl}carbonyl)-L-glutam HETNAM 3 D17 ic acid FORMUL D17 C23 H21 N3 O6 S2 RESIDUE D18 61 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H91 H92 H93 CONECT C8 4 C10 C9 N2 H8 CONECT N2 3 C8 C7 HN2 CONECT C7 4 N2 N1 C4 H7 CONECT N1 3 C7 HN11 HN12 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C1 CB O1 CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 CB' O1 C1' CONECT O1 2 CA CA' CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N1' N2' H7' CONECT N1' 3 C7' HN'1 HN'2 CONECT N2' 3 C7' C8' HN2' CONECT C8' 4 N2' C9' CAX H8' CONECT C9' 4 C8' H9'1 H9'2 H9'3 CONECT CAX 4 C8' H1'1 H1'2 H1'3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HN'1 1 N1' CONECT HN'2 1 N1' CONECT HN2' 1 N2' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H1'1 1 CAX CONECT H1'2 1 CAX CONECT H1'3 1 CAX END HET D18 61 HETSYN D18 FURAMIDINE DERIVATIVE HETNAM D18 2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN FORMUL D18 C24 H32 N4 O1 RESIDUE D19 57 CONECT C10 4 C9 C8 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C10 C9 N2 H8 CONECT N2 3 C8 C7 HN2 CONECT C7 4 N2 N1 C4 H7 CONECT N1 3 C7 HN11 HN12 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C1 CB O1 CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 CB' O1 C1' CONECT O1 2 CA CA' CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N1' N2' H7' CONECT N1' 3 C7' HN'1 HN'2 CONECT N2' 3 C7' C8' HN2' CONECT C8' 4 N2' C9' CAX H8' CONECT C9' 4 C8' CAX H9'1 H9'2 CONECT CAX 4 C8' C9' H1'1 H1'2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HN'1 1 N1' CONECT HN'2 1 N1' CONECT HN2' 1 N2' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H1'1 1 CAX CONECT H1'2 1 CAX END HET D19 57 HETSYN D19 FURAMIDINE DERIVATIVE HETNAM D19 2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL D19 C24 H28 N4 O1 RESIDUE D1A 45 CONECT O3 1 N7 CONECT N7 3 O3 O2 C3 CONECT O2 1 N7 CONECT C3 3 N7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 C8 HA CONECT C8 3 N1 C7 C9 CONECT C7 3 C8 C5 H7 CONECT C5 3 C4 C7 C6 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C9 3 C8 O1 N2 CONECT O1 1 C9 CONECT N2 3 C9 C10 HB CONECT C10 3 N2 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C16 3 C13 C17 N3 CONECT C17 4 C16 H171 H172 H173 CONECT N3 2 C16 N4 CONECT N4 3 N3 C18 H4N CONECT C18 3 N4 N6 N5 CONECT N6 3 C18 H61N H62N CONECT N5 2 C18 H5N CONECT H2 1 C2 CONECT H1 1 C1 CONECT HA 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HB 1 N2 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H5N 1 N5 CONECT H4N 1 N4 END HET D1A 45 HETNAM D1A N-[4-[(E)-N-carbamimidamido-C-methyl-carbonimidoyl]phen HETNAM 2 D1A yl]-7-nitro-1H-indole-2-carboxamide FORMUL D1A C18 H17 N7 O3 RESIDUE D1B 42 CONECT C1 3 S2 C5 C15 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C1 C4 H5 CONECT C6 3 C3 N7 N10 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 N10 C14 CONECT N10 3 C6 C9 H10 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C21 CONECT C14 3 C9 C13 H14 CONECT C15 3 C1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 N22 N23 CONECT N22 3 C21 H221 H222 CONECT N23 2 C21 H23 CONECT C24 3 C18 N25 N26 CONECT N25 2 C24 H25 CONECT N26 3 C24 H261 H262 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 N23 CONECT H25 1 N25 CONECT H261 1 N26 CONECT H262 1 N26 END HET D1B 42 HETNAM D1B 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H-BENZI HETNAM 2 D1B MIDAZOLE-6- CARBOXIMIDAMIDE DIHYDROCHLORIDE FORMUL D1B C19 H16 N6 S1 RESIDUE D1C 48 CONECT FAS 1 CAQ CONECT CAQ 3 FAS CAR CAP CONECT CAR 3 CAQ CAM H1 CONECT CAM 3 CAR FAT CAN CONECT FAT 1 CAM CONECT CAN 3 CAM FAU CAO CONECT FAU 1 CAN CONECT CAO 3 CAN CAP H2 CONECT CAP 3 CAQ CAO CAV CONECT CAV 4 CAP CAW H3 H4 CONECT CAW 4 CAV NAY CAX H5 CONECT NAY 3 CAW H6 H7 CONECT CAX 4 CAW NAZ H9 H10 CONECT NAZ 3 CAX SBA H11 CONECT SBA 4 NAZ OBB OBC NAL CONECT OBB 1 SBA CONECT OBC 1 SBA CONECT NAL 3 SBA CAA H12 CONECT CAA 4 NAL CAB H13 H14 CONECT CAB 3 CAA CAC CAG CONECT CAC 3 CAB CAD H15 CONECT CAD 3 CAC CAE H16 CONECT CAE 3 CAD SAH CAF CONECT SAH 4 CAE OAJ OAK NAI CONECT OAJ 1 SAH CONECT OAK 1 SAH CONECT NAI 3 SAH H17 H18 CONECT CAF 3 CAE CAG H19 CONECT CAG 3 CAB CAF H20 CONECT H1 1 CAR CONECT H2 1 CAO CONECT H3 1 CAV CONECT H4 1 CAV CONECT H5 1 CAW CONECT H6 1 NAY CONECT H7 1 NAY CONECT H9 1 CAX CONECT H10 1 CAX CONECT H11 1 NAZ CONECT H12 1 NAL CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAC CONECT H16 1 CAD CONECT H17 1 NAI CONECT H18 1 NAI CONECT H19 1 CAF CONECT H20 1 CAG END HET D1C 48 HETNAM D1C 4-[({[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]sulf HETNAM 2 D1C amoyl}amino)methyl]benzenesulfonamide FORMUL D1C C16 H19 F3 N4 O4 S2 RESIDUE D1D 16 CONECT S1 2 C1 S4 CONECT C1 4 S1 C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 S4 H4C1 H4C2 CONECT S4 2 S1 C4 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 END HET D1D 16 HETNAM D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL FORMUL D1D C4 H8 O2 S2 RESIDUE D1F 50 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 2 C5 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 C10 H9 H9A CONECT C1' 4 N1 C2' O5' H1' CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET D1F 50 HETNAM D1F 1-(beta-D-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine- HETNAM 2 D1F 2,4(1H,3H)-dione FORMUL D1F C17 H24 N2 O7 RESIDUE D1G 29 CONECT C_1 3 C_2 C_5 C_6 CONECT C_2 3 C_1 C_3 H_2 CONECT C_3 3 C_2 C_4 H_3 CONECT C_4 3 C_3 N_1 H_4 CONECT N_1 2 C_4 C_5 CONECT C_5 3 C_1 N_1 H_5 CONECT C_6 3 C_1 C_7 O_1 CONECT C_7 3 C_6 C_8 H_7 CONECT C_8 3 C_7 C_9 H_8 CONECT C_9 3 C_8 O_1 C10 CONECT O_1 2 C_6 C_9 CONECT C10 4 C_9 N_2 H101 H102 CONECT N_2 3 C10 C11 C12 CONECT C11 4 N_2 H111 H112 H113 CONECT C12 4 N_2 H121 H122 H123 CONECT H_2 1 C_2 CONECT H_3 1 C_3 CONECT H_4 1 C_4 CONECT H_5 1 C_5 CONECT H_7 1 C_7 CONECT H_8 1 C_8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET D1G 29 HETNAM D1G N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE FORMUL D1G C12 H14 N2 O1 RESIDUE D1H 46 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 CAA C8 CONECT CAA 4 N7 HAA1 HAA2 HAA3 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 3 C4 CAC C2 CONECT CAC 4 N3 HAC1 HAC2 HAC3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 CAK CONECT CAK 4 N1 CAL HAK1 HAK2 CONECT CAL 4 CAK NBB HAL1 HAL2 CONECT NBB 3 CAL CAP CAR CONECT CAP 3 NBB OAF CAV CONECT OAF 1 CAP CONECT CAV 3 CAP NAX CAT CONECT NAX 3 CAV CAB CAJ CONECT CAB 4 NAX HAB1 HAB2 HAB3 CONECT CAJ 3 NAX NAN HAJ CONECT NAN 2 CAJ CAT CONECT CAT 3 CAV NAN NAZ CONECT NAZ 3 CAT CAD CAR CONECT CAD 4 NAZ HAD1 HAD2 HAD3 CONECT CAR 3 NBB NAZ OAH CONECT OAH 1 CAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H8 1 C8 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAJ 1 CAJ CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD END HET D1H 46 HETSYN D1H 1-(2-(THEOBROMINE-1-YL)ETHYL)-BROMINE HETNAM D1H 1,1'-ETHANE-1,2-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PUR HETNAM 2 D1H INE-2,6-DIONE) FORMUL D1H C16 H18 N8 O4 RESIDUE D1I 50 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 O5 CONECT C5 3 C4 C6 C7 CONECT O5 2 C4 C8 CONECT C6 3 N1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 O5 C7 C9 CONECT C9 4 C8 C10 H19 H29 CONECT C1' 4 N1 C2' O5' H1' CONECT C10 4 C9 C11 H110 H210 CONECT C11 4 C10 C12 H111 H211 CONECT C12 4 C11 C13 H112 H212 CONECT C13 4 C12 H113 H213 H313 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H16' H26' CONECT O6' 2 C6' HO6' CONECT H6 1 C6 CONECT H7 1 C7 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H1' 1 C1' CONECT H110 1 C10 CONECT H210 1 C10 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H313 1 C13 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H16' 1 C6' CONECT H26' 1 C6' CONECT HO6' 1 O6' END HET D1I 50 HETNAM D1I 3-(beta-D-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin- HETNAM 2 D1I 2(3H)-one FORMUL D1I C17 H24 N2 O7 RESIDUE D1J 44 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 2 C5 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 C10 H19 H29 CONECT C1' 4 N1 C2' O5' H1' CONECT C10 4 C9 C11 H110 H210 CONECT C11 4 C10 H111 H211 H311 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H16' H26' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H1' 1 C1' CONECT H110 1 C10 CONECT H210 1 C10 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H311 1 C11 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H16' 1 C6' CONECT H26' 1 C6' CONECT HO6' 1 O6' END HET D1J 44 HETNAM D1J 1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine- HETNAM 2 D1J 2,4(1H,3H)-dione FORMUL D1J C15 H20 N2 O7 RESIDUE D1K 44 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 O5 CONECT C5 3 C4 C6 C7 CONECT O5 2 C4 C8 CONECT C6 3 N1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 O5 C7 C9 CONECT C9 4 C8 C10 H9 H9A CONECT C1' 4 N1 C2' O5' H1' CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET D1K 44 HETNAM D1K 3-(beta-D-glucopyranosyl)-6-propylfuro[2,3-d]pyrimidin- HETNAM 2 D1K 2(3H)-one FORMUL D1K C15 H20 N2 O7 RESIDUE D1L 33 CONECT O1A 2 C1 H1A CONECT C1 3 O1A O1B C2 CONECT O1B 1 C1 CONECT C2 4 C1 C2A O2 H2 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C5 C7 O8 CONECT O8 2 C8 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 CL12 C13 CONECT CL12 1 C12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 CL14 CONECT CL14 1 C14 CONECT H1A 1 O1A CONECT H2 1 C2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 END HET D1L 33 HETNAM D1L 2-[4-(2,4-DICHLOROPHENOXY)PHENOXY]PROPANOIC ACID FORMUL D1L C15 H12 Cl2 O4 RESIDUE D1M 35 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 2 C5 C8 CONECT C8 2 C7 H8 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET D1M 35 HETNAM D1M 5-ethynyl-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H HETNAM 2 D1M )-dione FORMUL D1M C12 H14 N2 O7 RESIDUE D1N 20 CONECT O2 2 C2 HO2 CONECT C2 3 O2 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C1 C9 CONECT C1 3 C2 C10 O1 CONECT O1 2 C1 HO1 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET D1N 20 HETSYN D1N 1,2-DIHYDROXYNAPHTHALENE HETNAM D1N NAPHTHALENE-1,2-DIOL FORMUL D1N C10 H8 O2 RESIDUE D1P 24 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' O1' H1' CONECT O1' 2 C1' HO1' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HO1' 1 O1' END HET D1P 24 HETSYN D1P ABASIC DEOXYRIBOSE HETNAM D1P 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE FORMUL D1P C5 H11 O7 P1 RESIDUE D1Q 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N8 CONECT CL7 1 C3 CONECT N8 3 C6 C9 HN8 CONECT C9 3 N8 C10 O18 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 N19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 1 C9 CONECT N19 3 C13 C20 HN19 CONECT C20 3 N19 C21 O22 CONECT C21 3 C20 N26 S29 CONECT O22 1 C20 CONECT C23 3 C15 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT N26 2 C21 C27 CONECT C27 3 N26 C28 C33 CONECT C28 3 C27 S29 C30 CONECT S29 2 C21 C28 CONECT C30 4 C28 N31 H30 H30A CONECT N31 3 C30 C32 C34 CONECT C32 4 N31 C33 H32 H32A CONECT C33 4 C27 C32 H33 H33A CONECT C34 4 N31 C35 C36 H34 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 H36 H36A H36B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN19 1 N19 CONECT HO24 1 O24 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET D1Q 63 HETNAM D1Q 4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propa HETNAM 2 D1Q n-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2 HETNAM 3 D1Q -yl]carbonyl}amino)benzoic acid FORMUL D1Q C26 H27 Cl1 N4 O4 S1 RESIDUE D1R 81 CONECT C39 4 C40 N3 H391 H392 CONECT C40 4 C39 N4 H401 H402 CONECT N4 3 C40 C33 C49 CONECT C33 4 N4 H331 H332 H333 CONECT C49 4 N4 C48 H491 H492 CONECT C48 4 C49 N3 H481 H482 CONECT N3 3 C39 C48 C8 CONECT C8 3 N3 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C9 HN1 CONECT C9 4 N1 C10 C17 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C9 O3 N2 CONECT O3 1 C17 CONECT N2 3 C17 C18 HN2 CONECT C18 4 N2 C19 C27 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C18 C28 H271 H272 CONECT C28 4 C27 S1 H281 H282 CONECT S1 4 C28 O4 O5 CAB CONECT O4 1 S1 CONECT O5 1 S1 CONECT CAB 3 S1 CAA CAD CONECT CAA 3 CAB CAC HAA CONECT CAC 3 CAA CAE HAC CONECT CAE 3 CAC CAF HAE CONECT CAF 3 CAE CAD HAF CONECT CAD 3 CAB CAF HAD CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HAA 1 CAA CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAD 1 CAD END HET D1R 81 HETNAM D1R NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHE HETNAM 2 D1R NYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAM HETNAM 3 D1R IDE FORMUL D1R C32 H40 N4 O4 S1 RESIDUE D1S 95 CONECT CAA 4 OBA H1AA H2AA H3AA CONECT CAB 4 OBB H1AB H2AB H3AB CONECT CAC 4 CBE H1AC H2AC H3AC CONECT CAD 4 CBF H1AD H2AD H3AD CONECT CAE 4 CBM H1AE H2AE H3AE CONECT CAF 4 CBN H1AF H2AF H3AF CONECT CAG 4 NBS H1AG H2AG H3AG CONECT CAH 4 NBS H1AH H2AH H3AH CONECT NAI 3 CBD H1AI H2AI CONECT OAJ 1 CBD CONECT OAK 1 CBG CONECT OAL 1 CBK CONECT OAM 1 CBL CONECT OAN 2 CBP HOAN CONECT CAO 3 CAP CAQ HAO CONECT CAP 3 CAO CBE HAP CONECT CAQ 3 CAO CBO HAQ CONECT CAR 3 CBF CBN HAR CONECT CAS 3 CBH CBK HAS CONECT CAT 4 CAU CAV H1AT H2AT CONECT CAU 4 CAT NAY H1AU H2AU CONECT CAV 4 CAT NBS H1AV H2AV CONECT CAW 4 CBI CBM H1AW H2AW CONECT CAX 4 CBM CBQ H1AX H2AX CONECT NAY 3 CAU CBJ HNAY CONECT NAZ 3 CBG CBH HNAZ CONECT OBA 2 CAA CBO CONECT OBB 2 CAB CBQ CONECT OBC 2 CBD CBR CONECT CBD 3 NAI OAJ OBC CONECT CBE 3 CAC CAP CBG CONECT CBF 3 CAD CAR CBR CONECT CBG 3 OAK NAZ CBE CONECT CBH 3 CAS NAZ CBL CONECT CBI 3 CAW CBJ CBL CONECT CBJ 3 NAY CBI CBK CONECT CBK 3 OAL CAS CBJ CONECT CBL 3 OAM CBH CBI CONECT CBM 4 CAE CAW CAX HBM CONECT CBN 4 CAF CAR CBP HBN CONECT CBO 4 CAQ OBA CBR HBO CONECT CBP 4 OAN CBN CBQ HBP CONECT CBQ 4 CAX OBB CBP HBQ CONECT CBR 4 OBC CBF CBO HBR CONECT NBS 3 CAG CAH CAV CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H3AA 1 CAA CONECT H1AB 1 CAB CONECT H2AB 1 CAB CONECT H3AB 1 CAB CONECT H1AC 1 CAC CONECT H2AC 1 CAC CONECT H3AC 1 CAC CONECT H1AD 1 CAD CONECT H2AD 1 CAD CONECT H3AD 1 CAD CONECT H1AE 1 CAE CONECT H2AE 1 CAE CONECT H3AE 1 CAE CONECT H1AF 1 CAF CONECT H2AF 1 CAF CONECT H3AF 1 CAF CONECT H1AG 1 CAG CONECT H2AG 1 CAG CONECT H3AG 1 CAG CONECT H1AH 1 CAH CONECT H2AH 1 CAH CONECT H3AH 1 CAH CONECT H1AI 1 NAI CONECT H2AI 1 NAI CONECT HOAN 1 OAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT H1AT 1 CAT CONECT H2AT 1 CAT CONECT H1AU 1 CAU CONECT H2AU 1 CAU CONECT H1AV 1 CAV CONECT H2AV 1 CAV CONECT H1AW 1 CAW CONECT H2AW 1 CAW CONECT H1AX 1 CAX CONECT H2AX 1 CAX CONECT HNAY 1 NAY CONECT HNAZ 1 NAZ CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR END HET D1S 95 HETNAM D1S (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino HETNAM 2 D1S )propyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tet HETNAM 3 D1S ramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21 HETNAM 4 D1S ),4,6,10,18-pentaen-9-yl carbamate FORMUL D1S C33 H50 N4 O8 RESIDUE D1T 33 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 S1 H11 H12 CONECT S1 2 C1 HS1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HS1 1 S1 END HET D1T 33 HETNAM D1T DECANE-1-THIOL FORMUL D1T C10 H22 S1 RESIDUE D1U 53 CONECT CAA 4 SAS HAA HAAA HAAB CONECT CAB 4 CBC HAB HABA HABB CONECT CAC 4 CBC HAC HACA HACB CONECT NAD 3 CAT HNAD HNAA CONECT OAE 1 CAT CONECT OAF 1 CAU CONECT FAG 1 CBD CONECT FAH 1 CBD CONECT FAI 1 CBD CONECT CAJ 3 CAK CAV HAJ CONECT CAK 3 CAJ CAX HAK CONECT CAL 3 CAV CAW HAL CONECT CAM 4 CAN NAR HAM HAMA CONECT CAN 4 CAM SAS HAN HANA CONECT CAO 4 CAU CBC HAO HAOA CONECT CAP 4 CAY CBC HAP HAPA CONECT NAQ 2 CAZ NBB CONECT NAR 3 CAM CAW HNAR CONECT SAS 2 CAA CAN CONECT CAT 3 NAD OAE CAX CONECT CAU 3 OAF CAO CBA CONECT CAV 3 CAJ CAL NBB CONECT CAW 3 CAL NAR CAX CONECT CAX 3 CAK CAT CAW CONECT CAY 3 CAP CBA NBB CONECT CAZ 3 NAQ CBA CBD CONECT CBA 3 CAU CAY CAZ CONECT NBB 3 NAQ CAV CAY CONECT CBC 4 CAB CAC CAO CAP CONECT CBD 4 FAG FAH FAI CAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAR 1 NAR END HET D1U 53 HETNAM D1U 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetra HETNAM 2 D1U hydro-1H-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amin HETNAM 3 D1U o}benzamide FORMUL D1U C20 H23 F3 N4 O2 S1 RESIDUE D1V 18 CONECT O4 1 C3 CONECT C3 3 O4 C4 N2 CONECT C4 3 C3 C1 C5 CONECT C1 3 C4 N1 C8 CONECT N1 2 C1 C2 CONECT C2 3 N1 S1 N2 CONECT S1 2 C2 HS1 CONECT N2 3 C3 C2 HN2 CONECT C8 3 C1 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT HS1 1 S1 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 END HET D1V 18 HETSYN D1V 2-sulfanylquinazolin-4(3H)-one HETNAM D1V 2-mercapto(3H)quinazolinone FORMUL D1V C8 H6 N2 O1 S1 RESIDUE D1X 16 CONECT OAA 2 CAH HOAA CONECT OAB 1 CAK CONECT OAC 1 CAH CONECT OAD 1 CAI CONECT CAE 3 CAI CAJ HAE CONECT CAF 4 CAJ CAK HAF HAFA CONECT NAG 3 CAI CAK HNAG CONECT CAH 3 OAA OAC CAJ CONECT CAI 3 OAD CAE NAG CONECT CAJ 3 CAE CAF CAH CONECT CAK 3 OAB CAF NAG CONECT HOAA 1 OAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAG 1 NAG END HET D1X 16 HETNAM D1X 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid FORMUL D1X C6 H5 N1 O4 RESIDUE D20 36 CONECT N 3 C1 HN1 HN2 CONECT C1 4 N C C2 H1 CONECT C 3 C1 O O9 CONECT O 1 C CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 N5 H4C1 H4C2 CONECT N5 3 C4 C6 H5 CONECT C6 3 N5 N61 N62 CONECT N61 3 C6 C7 H61 CONECT N62 2 C6 H62 CONECT C7 4 N61 C10 H7C1 H7C2 CONECT C8 4 O10 H8C1 H8C2 H8C3 CONECT O9 2 C H9 CONECT O10 2 C8 C10 CONECT C10 4 C7 O10 H101 H102 CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H9 1 O9 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 N5 CONECT H61 1 N61 CONECT H62 1 N62 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 END HET D20 36 HETNAM D20 N~5~-{IMINO[(2-METHOXYETHYL)AMINO]METHYL}-L-ORNITHINE FORMUL D20 C9 H20 N4 O3 RESIDUE D22 52 CONECT C2 4 C3 C1 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N9 H8 H8A CONECT C10 4 C11 N9 H10 H10A CONECT C17 4 C16 H17 H17A H17B CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C10 C12 H11 H11A CONECT N9 3 C8 C10 HN9 CONECT C1 4 C2 H1 H1A H1B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN9 1 N9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET D22 52 HETSYN D22 Dioctylamine HETNAM D22 N-octyloctan-1-amine FORMUL D22 C16 H35 N1 RESIDUE D23 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT N7 3 C2 HN71 HN72 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N14 CONECT C12 3 C11 C13 C17 CONECT C13 3 C8 C12 H13 CONECT N14 2 C11 C15 CONECT C15 3 N14 N16 C23 CONECT N16 2 C15 C17 CONECT C17 3 C12 N16 N18 CONECT N18 3 C17 C19 H18 CONECT C19 4 N18 C20 C21 C22 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT C22 4 C19 H221 H222 H223 CONECT C23 4 C15 F24 F25 F26 CONECT F24 1 C23 CONECT F25 1 C23 CONECT F26 1 C23 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H18 1 N18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET D23 45 HETSYN D23 DIN-234325 HETNAM D23 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUI HETNAM 2 D23 NAZOLIN-4-AMINE FORMUL D23 C19 H19 F3 N4 RESIDUE D24 61 CONECT C7 4 N2 N1 C4 H7 CONECT N2 3 C7 C8 HN2 CONECT N1 3 C7 H11A H12A CONECT C8 4 N2 C9 C12 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C8 C11 H12 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C1 O1 CB CONECT O1 2 CA CA' CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 O1 CB' C1' CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N2' N1' H7' CONECT N2' 3 C7' C8' HN2' CONECT N1' 3 C7' H1'1 H1'2 CONECT C8' 4 N2' C9' CCX H8' CONECT C9' 3 C8' CAX H9' CONECT CAX 3 C9' CBX H10' CONECT CBX 3 CAX CCX H11' CONECT CCX 3 C8' CBX H12' CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H11A 1 N1 CONECT H12A 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HN2' 1 N2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H10' 1 CAX CONECT H11' 1 CBX CONECT H12' 1 CCX END HET D24 61 HETNAM D24 2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YLAMINO-1-AMINOMETHYL HETNAM 2 D24 ]-PHEN-1-YL]FURAN FORMUL D24 C28 H28 N4 O1 RESIDUE D25 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N6 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C12 H4 CONECT C6 3 C1 N10 H6 CONECT O10 2 C3 N11 CONECT N11 2 O10 C12 CONECT C12 3 C4 N11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N6 2 C2 N10 CONECT N10 3 C6 N6 H10 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H10 1 N10 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET D25 25 HETNAM D25 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole FORMUL D25 C12 H9 N3 O1 RESIDUE D26 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N6 CONECT C3 3 C2 S3 C4 CONECT C6 3 C1 N10 H6 CONECT N11 2 C12 C4 CONECT C12 3 N11 C13 S3 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N6 2 C2 N10 CONECT S3 2 C3 C12 CONECT C4 3 C3 N11 H4 CONECT N10 3 C6 N6 H10 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H10 1 N10 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET D26 25 HETNAM D26 PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE FORMUL D26 C12 H9 N3 S1 RESIDUE D27 41 CONECT C1 3 C2 C3 C18 CONECT C2 3 C1 N4 C20 CONECT C3 3 C1 O11 O15 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 O12 CONECT C6 3 C5 C8 H6 CONECT C7 3 C9 C10 O17 CONECT C8 3 C6 C13 H8 CONECT C9 3 C7 C14 O19 CONECT C10 3 C7 C13 H10 CONECT O11 1 C3 CONECT O12 1 C5 CONECT C13 3 C8 C10 C16 CONECT C14 3 C9 C16 H14 CONECT O15 2 C3 H15 CONECT C16 3 C13 C14 H16 CONECT O17 2 C7 C21 CONECT C18 3 C1 C23 H18 CONECT O19 2 C9 C22 CONECT C20 3 C2 C24 H20 CONECT C21 4 O17 H211 H212 H213 CONECT C22 4 O19 H221 H222 H223 CONECT C23 3 C18 C24 H23 CONECT C24 3 C20 C23 H24 CONECT H18 1 C18 CONECT H4 1 N4 CONECT H20 1 C20 CONECT H15 1 O15 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H24 1 C24 END HET D27 41 HETNAM D27 2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benz HETNAM 2 D27 oic acid FORMUL D27 C18 H17 N1 O5 RESIDUE D28 37 CONECT C1 3 C2 N3 C4 CONECT C2 3 C1 C5 C6 CONECT N3 2 C1 C7 CONECT C4 3 C1 S8 H4 CONECT C5 3 C2 C9 H5 CONECT C6 3 C2 C10 H6 CONECT C7 3 N3 S8 N11 CONECT S8 2 C4 C7 CONECT C9 3 C5 C12 C13 CONECT C10 3 C6 C12 H10 CONECT N11 3 C7 C14 H11 CONECT C12 3 C9 C10 F15 CONECT C13 4 C9 H131 H132 H133 CONECT C14 3 N11 C16 C17 CONECT F15 1 C12 CONECT C16 3 C14 C18 H16 CONECT C17 3 C14 C19 H17 CONECT C18 3 C16 C20 O21 CONECT C19 3 C17 C20 H19 CONECT C20 3 C18 C19 C22 CONECT O21 2 C18 H21 CONECT C22 3 C20 O23 O24 CONECT O23 2 C22 H23 CONECT O24 1 C22 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 O21 CONECT H23 1 O23 END HET D28 37 HETNAM D28 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino} HETNAM 2 D28 -2-hydroxybenzoic acid FORMUL D28 C17 H13 F1 N2 O3 S1 RESIDUE D2A 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C25 CONECT C7 3 C3 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C10 N14 N17 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C19 CONECT C16 3 C15 N17 C18 CONECT N17 3 C13 C16 H17 CONECT C18 3 C16 C21 H18 CONECT C19 3 C15 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 C22 CONECT C22 3 C21 N23 N24 CONECT N23 3 C22 H231 H232 CONECT N24 2 C22 H24 CONECT C25 3 C6 N26 N27 CONECT N26 3 C25 H261 H262 CONECT N27 2 C25 H27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 N24 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H27 1 N27 END HET D2A 45 HETSYN D2A DB921 HETNAM D2A 2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE FORMUL D2A C21 H18 N6 RESIDUE D2B 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAD CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 OAP CONECT C5 3 C4 C6 CAS CONECT C6 3 N1 C5 NAE CONECT CAB 4 OAO HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT NAD 3 C2 HNAD HNAA CONECT NAE 3 C6 HNAE HNAB CONECT CAF 3 CAQ CAS HAF CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAJ HAH CONECT CAI 3 CAG CAU HAI CONECT CAJ 3 CAH CAV HAJ CONECT CAK 3 OAP CAS HAK CONECT CAL 4 CAY HAL HALA HALB CONECT OAO 2 CAB CAU CONECT OAP 2 C4 CAK CONECT CAQ 3 CAF CAV CAY CONECT CAS 3 C5 CAF CAK CONECT CAU 3 CAI OAO CAV CONECT CAV 3 CAJ CAQ CAU CONECT CAY 4 CAC CAL CAQ HAY CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HNAE 1 NAE CONECT HNAB 1 NAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAY 1 CAY END HET D2B 44 HETNAM D2B 5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[ HETNAM 2 D2B 2,3-d]pyrimidine-2,4-diamine FORMUL D2B C18 H20 N4 O2 RESIDUE D2C 56 CONECT C1 4 N1 H11A H12A H13 CONECT N1 3 C1 C2 C3 CONECT C2 4 N1 H21 H22 H23 CONECT C3 4 N1 C4 C5 H3 CONECT C4 3 C3 O1 C20 CONECT O1 1 C4 CONECT C5 4 C3 C6 C18 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C16 H7 CONECT C8 4 C7 O2 C9 H8 CONECT O2 2 C8 HO2 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 O3 C14 CONECT O3 2 C13 HO3 CONECT C14 3 C9 C13 C15 CONECT C15 4 C14 O4 C16 H15 CONECT O4 2 C15 HO4 CONECT C16 4 C7 C15 C17 H16 CONECT C17 4 C16 O5 C18 H17 CONECT O5 2 C17 HO5 CONECT C18 4 C5 C17 C19 H18 CONECT C19 3 C18 O6 C20 CONECT O6 1 C19 CONECT C20 4 C4 C19 C21 H20 CONECT C21 3 C20 O7 N2 CONECT O7 1 C21 CONECT N2 3 C21 HN21 HN22 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO3 1 O3 CONECT H15 1 C15 CONECT HO4 1 O4 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO5 1 O5 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET D2C 56 HETNAM D2C (2S,4S,4AR,5AS,6S,11R,11AS,12R,12AR)-7-CHLORO-4-(DIMETH HETNAM 2 D2C YLAMINO)-6,10,11,12-TETRAHYDROXY-1,3-DIOXO-1,2,3,4,4A,5 HETNAM 3 D2C ,5A,6,11,11A,12,12A-DODECAHYDROTETRACENE-2-CARBOXAMIDE FORMUL D2C C21 H25 Cl1 N2 O7 RESIDUE D2D 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 OAP CONECT C5 3 C4 C6 CAS CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 OAO HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT CAE 3 CAQ CAS HAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAU HAH CONECT CAI 3 CAG CAV HAI CONECT CAJ 3 OAP CAS HAJ CONECT CAK 4 CAA CAL C19 HAK CONECT CAL 4 CAK CAQ HAL HALA CONECT OAO 2 CAB CAU CONECT OAP 2 C4 CAJ CONECT CAQ 3 CAE CAL CAV CONECT CAS 3 C5 CAE CAJ CONECT CAU 3 CAH OAO CAV CONECT CAV 3 CAI CAQ CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT C19 4 CAK H20 H21 H22 CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C19 END HET D2D 47 HETNAM D2D 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo HETNAM 2 D2D [2,3-d]pyrimidine-2,4-diamine FORMUL D2D C19 H22 N4 O2 RESIDUE D2E 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAB CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 OAO CONECT C5 3 C4 C6 CAR CONECT C6 3 N1 C5 NAC CONECT CAA 4 OAN HAA HAAA HAAB CONECT NAB 3 C2 HNAB HNAA CONECT NAC 3 C6 HNAC HNAD CONECT CAD 3 CAP CAR HAD CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAT HAG CONECT CAH 3 CAF CAU HAH CONECT CAI 3 OAO CAR HAI CONECT CAJ 4 CAK CAX HAJ HAJA CONECT CAK 4 CAJ CAX HAK HAKA CONECT OAN 2 CAA CAT CONECT OAO 2 C4 CAI CONECT CAP 3 CAD CAU CAX CONECT CAR 3 C5 CAD CAI CONECT CAT 3 CAG OAN CAU CONECT CAU 3 CAH CAP CAT CONECT CAX 4 CAJ CAK CAP HAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HNAC 1 NAC CONECT HNAD 1 NAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAX 1 CAX END HET D2E 42 HETNAM D2E 5-[(E)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2, HETNAM 2 D2E 3-d]pyrimidine-2,4-diamine FORMUL D2E C18 H18 N4 O2 RESIDUE D2F 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 OAQ CONECT C5 3 C4 C6 CAT CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 OAP HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT CAE 3 CAR CAT HAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAV HAH CONECT CAI 3 CAG CAW HAI CONECT CAJ 3 OAQ CAT HAJ CONECT CAK 4 CAA CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAR HAM HAMA CONECT OAP 2 CAB CAV CONECT OAQ 2 C4 CAJ CONECT CAR 3 CAE CAM CAW CONECT CAT 3 C5 CAE CAJ CONECT CAV 3 CAH OAP CAW CONECT CAW 3 CAI CAR CAV CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM END HET D2F 47 HETNAM D2F 5-[(1E)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyr HETNAM 2 D2F imidine-2,4-diamine FORMUL D2F C19 H22 N4 O2 RESIDUE D2G 26 CONECT C_1 3 C_2 C_5 C_6 CONECT C_2 3 C_1 C_3 H_2 CONECT C_3 3 C_2 C_4 H_3 CONECT C_4 3 C_3 N_1 H_4 CONECT N_1 2 C_4 C_5 CONECT C_5 3 C_1 N_1 H_5 CONECT C_6 3 C_1 C_7 O_1 CONECT C_7 3 C_6 C_8 H_7 CONECT C_8 3 C_7 C_9 H_8 CONECT C_9 3 C_8 O_1 C10 CONECT O_1 2 C_6 C_9 CONECT C10 4 C_9 N_2 H101 H102 CONECT N_2 3 C10 C11 H1 CONECT C11 4 N_2 H111 H112 H113 CONECT H_2 1 C_2 CONECT H_3 1 C_3 CONECT H_4 1 C_4 CONECT H_5 1 C_5 CONECT H_7 1 C_7 CONECT H_8 1 C_8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H1 1 N_2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET D2G 26 HETNAM D2G N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE FORMUL D2G C11 H12 N2 O1 RESIDUE D2H 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAD CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 OAP CONECT C5 3 C4 C6 CAS CONECT C6 3 N1 C5 NAE CONECT CAA 4 CAL HAA HAAA HAAB CONECT CAB 4 OAO HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT NAD 3 C2 HNAD HNAA CONECT NAE 3 C6 HNAE HNAB CONECT CAF 3 CAQ CAS HAF CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAJ HAH CONECT CAI 3 CAG CAU HAI CONECT CAJ 3 CAH CAV HAJ CONECT CAK 3 OAP CAS HAK CONECT CAL 4 CAA CAY HAL HALA CONECT OAO 2 CAB CAU CONECT OAP 2 C4 CAK CONECT CAQ 3 CAF CAV CAY CONECT CAS 3 C5 CAF CAK CONECT CAU 3 CAI OAO CAV CONECT CAV 3 CAJ CAQ CAU CONECT CAY 4 CAC CAL CAQ HAY CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HNAE 1 NAE CONECT HNAB 1 NAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAY 1 CAY END HET D2H 47 HETNAM D2H 5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]f HETNAM 2 D2H uro[2,3-d]pyrimidine-2,4-diamine FORMUL D2H C19 H22 N4 O2 RESIDUE D2J 58 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAQ CONECT C5 3 C4 C6 CAY CONECT C6 3 N1 C5 NAD CONECT CAA 4 OAT HAA HAAA HAAB CONECT CAB 4 CAY HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT OAE 1 CAV CONECT OAF 2 CAV H27 CONECT CAG 3 CAH CAZ HAG CONECT CAH 3 CAG CBC HAH CONECT CAI 3 NAQ CBA HAI CONECT CAJ 3 CAZ CBB HAJ CONECT CAK 4 CAL CAM HAK HAKA CONECT CAL 4 CAK CAN HAL HALA CONECT CAM 4 CAK CAO HAM HAMA CONECT CAN 4 CAL OAU HAN HANA CONECT CAO 4 CAM CAV HAO HAOA CONECT CAP 4 CBA CBB HAP HAPA CONECT NAQ 2 C4 CAI CONECT OAT 2 CAA CBC CONECT OAU 2 CAN CAZ CONECT CAV 3 OAE OAF CAO CONECT CAY 3 C5 CAB CBA CONECT CAZ 3 CAG CAJ OAU CONECT CBA 3 CAI CAP CAY CONECT CBB 3 CAJ CAP CBC CONECT CBC 3 CAH OAT CBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT H27 1 OAF END HET D2J 58 HETNAM D2J 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl) HETNAM 2 D2J methyl]-4-methoxyphenoxy}hexanoic acid FORMUL D2J C22 H27 N5 O4 RESIDUE D2K 58 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAD CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAP CONECT C5 3 C4 C6 CAZ CONECT C6 3 N1 C5 NAE CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 OAS HAB HABA HABB CONECT CAC 4 CAZ HAC HACA HACB CONECT NAD 3 C2 HNAD HNAA CONECT NAE 3 C6 HNAE HNAB CONECT OAF 1 CAV CONECT CAG 3 CAH CAX HAG CONECT CAH 3 CAG CBC HAH CONECT CAI 3 NAP CBA HAI CONECT CAJ 3 CAX CBB HAJ CONECT CAK 4 CAA OAT HAK HAKA CONECT CAL 4 CAM CAN HAL HALA CONECT CAM 4 CAL OAU HAM HAMA CONECT CAN 4 CAL CAV HAN HANA CONECT CAO 4 CBA CBB HAO HAOA CONECT NAP 2 C4 CAI CONECT OAS 2 CAB CBC CONECT OAT 2 CAK CAV CONECT OAU 2 CAM CAX CONECT CAV 3 OAF CAN OAT CONECT CAX 3 CAG CAJ OAU CONECT CAZ 3 C5 CAC CBA CONECT CBA 3 CAI CAO CAZ CONECT CBB 3 CAJ CAO CBC CONECT CBC 3 CAH OAS CBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HNAE 1 NAE CONECT HNAB 1 NAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO END HET D2K 58 HETNAM D2K ethyl 4-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin HETNAM 2 D2K -6-yl)methyl]-4-methoxyphenoxy}butanoate FORMUL D2K C22 H27 N5 O4 RESIDUE D2M 40 CONECT O29 2 C28 HO29 CONECT C28 3 O29 C26 C24 CONECT C26 3 C28 O32 C23 CONECT O32 2 C26 C34 CONECT C34 4 O32 H34 H34A H34B CONECT C23 3 C26 C21 H23 CONECT C21 3 C23 C22 O20 CONECT C22 3 C21 C24 H22 CONECT C24 3 C28 C22 O31 CONECT O31 2 C24 C33 CONECT C33 4 O31 H33 H33A H33B CONECT O20 2 C21 C3 CONECT C3 3 O20 C4 C2 CONECT C4 3 C3 O10 C5 CONECT O10 2 C4 C11 CONECT C11 4 O10 H11 H11A H11B CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 O15 CONECT O15 2 C2 C16 CONECT C16 4 O15 H16 H16A H16B CONECT HO29 1 O29 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET D2M 40 HETNAM D2M 4-(2,6-dimethoxyphenoxy)-2,6-dimethoxyphenol FORMUL D2M C16 H18 O6 RESIDUE D2N 64 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAD CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAR CONECT C5 3 C4 C6 CBB CONECT C6 3 N1 C5 NAE CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 OAU HAB HABA HABB CONECT CAC 4 CBB HAC HACA HACB CONECT NAD 3 C2 HNAD HNAA CONECT NAE 3 C6 HNAE HNAB CONECT OAF 1 CAX CONECT CAG 3 CAH CAZ HAG CONECT CAH 3 CAG CBE HAH CONECT CAI 3 NAR CBC HAI CONECT CAJ 3 CAZ CBD HAJ CONECT CAK 4 CAA OAV HAK HAKA CONECT CAL 4 CAM CAN HAL HALA CONECT CAM 4 CAL CAO HAM HAMA CONECT CAN 4 CAL CAP HAN HANA CONECT CAO 4 CAM OAW HAO HAOA CONECT CAP 4 CAN CAX HAP HAPA CONECT CAQ 4 CBC CBD HAQ HAQA CONECT NAR 2 C4 CAI CONECT OAU 2 CAB CBE CONECT OAV 2 CAK CAX CONECT OAW 2 CAO CAZ CONECT CAX 3 OAF CAP OAV CONECT CAZ 3 CAG CAJ OAW CONECT CBB 3 C5 CAC CBC CONECT CBC 3 CAI CAQ CBB CONECT CBD 3 CAJ CAQ CBE CONECT CBE 3 CAH OAU CBD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HNAE 1 NAE CONECT HNAB 1 NAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ END HET D2N 64 HETNAM D2N ethyl 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin HETNAM 2 D2N -6-yl)methyl]-4-methoxyphenoxy}hexanoate FORMUL D2N C24 H31 N5 O4 RESIDUE D2O 56 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAQ CONECT C5 3 C4 C6 CBB CONECT C6 3 N1 C5 NAD CONECT CAA 4 OAT HAA HAAA HAAB CONECT CAB 4 CBB HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAV HAH CONECT CAI 3 CAG CAV HAI CONECT CAJ 3 CAK CAW HAJ CONECT CAK 3 CAJ CBC HAK CONECT CAL 3 NAQ CAY HAL CONECT CAM 3 CAW CAZ HAM CONECT CAN 4 CAO OAU HAN HANA CONECT CAO 4 CAN CAV HAO HAOA CONECT CAP 4 CAY CAZ HAP HAPA CONECT NAQ 2 C4 CAL CONECT OAT 2 CAA CBC CONECT OAU 2 CAN CAW CONECT CAV 3 CAH CAI CAO CONECT CAW 3 CAJ CAM OAU CONECT CAY 3 CAL CAP CBB CONECT CAZ 3 CAM CAP CBC CONECT CBB 3 C5 CAB CAY CONECT CBC 3 CAK OAT CAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET D2O 56 HETNAM D2O 6-[2-methoxy-5-(2-phenylethoxy)benzyl]-5-methylpyrido[2 HETNAM 2 D2O ,3-d]pyrimidine-2,4-diamine FORMUL D2O C24 H25 N5 O2 RESIDUE D2P 12 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 CL1 H3 CONECT C4 4 C3 CL5 H4C1 H4C2 CONECT CL5 1 C4 CONECT CL1 1 C3 CONECT H1 1 O1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 END HET D2P 12 HETNAM D2P (2S)-2,3-DICHLOROPROPAN-1-OL FORMUL D2P C3 H6 Cl2 O1 RESIDUE D2Q 61 CONECT C1 4 C2 O47 H1 H1A CONECT C2 4 C1 H2 H2A H2B CONECT C3 4 C26 C44 H3 H3A CONECT C1' 3 C2'A C6'A C61 CONECT N1' 2 C2' C8A CONECT C2' 3 N1' N2' N3' CONECT C2'A 3 C1' O2' C3' CONECT N2' 3 C2' HN2' HN2A CONECT O2' 2 C2'A C21 CONECT C21 4 O2' C26 H21 H21A CONECT C26 4 C3 C21 H26 H26A CONECT C3' 3 C2'A C4'A H3' CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C4A CONECT C4'A 3 C3' C5'A H4' CONECT N4' 3 C4' HN4' HN4A CONECT C44 4 C3 C45 H44 H44A CONECT C45 3 C44 O46 O47 CONECT O46 1 C45 CONECT O47 2 C1 C45 CONECT C4A 3 C4' C5' C8A CONECT C5' 3 C4A C51 C6' CONECT C5'A 3 C4'A O5' C6'A CONECT O5' 2 C5'A C5A CONECT C51 4 C5' H51 H51A H51B CONECT C5A 4 O5' H5A H5AA H5AB CONECT C6' 3 C5' C61 C7' CONECT C6'A 3 C1' C5'A H6' CONECT C61 4 C1' C6' H61 H61A CONECT C7' 3 C6' N8' H7' CONECT N8' 2 C7' C8A CONECT C8A 3 N1' C4A N8' CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN2' 1 N2' CONECT HN2A 1 N2' CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4'A CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT H6' 1 C6'A CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H7' 1 C7' END HET D2Q 61 HETNAM D2Q ethyl 5-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin HETNAM 2 D2Q -6-yl)methyl]-4-methoxyphenoxy}pentanoate FORMUL D2Q C23 H29 N5 O4 RESIDUE D2R 53 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAQ CONECT C5 3 C4 C6 CAX CONECT C6 3 N1 C5 NAD CONECT CAA 4 OAT HAA HAAA HAAB CONECT CAB 4 CAX HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT OAE 1 CAU CONECT OAF 2 CAU HOAF CONECT CAG 2 CAH CAM CONECT CAH 2 CAG CAZ CONECT CAI 3 CAJ CAY HAI CONECT CAJ 3 CAI CAZ HAJ CONECT CAK 3 NAQ CBA HAK CONECT CAL 3 CAY CBB HAL CONECT CAM 4 CAG CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAU HAO HAOA CONECT CAP 4 CBA CBB HAP HAPA CONECT NAQ 2 C4 CAK CONECT OAT 2 CAA CAY CONECT CAU 3 OAE OAF CAO CONECT CAX 3 C5 CAB CBA CONECT CAY 3 CAI CAL OAT CONECT CAZ 3 CAH CAJ CBB CONECT CBA 3 CAK CAP CAX CONECT CBB 3 CAL CAP CAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HOAF 1 OAF CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET D2R 53 HETSYN D2R 2,4-Diamino--5-methyl-6-[2'-(4-carboxy-1-pentynyl)-5'-m HETSYN 2 D2R ethoxybenzyl]pyrido[2,3-d]pyrimidine HETNAM D2R 6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl) HETNAM 2 D2R methyl]-4-methoxyphenyl}hex-5-ynoic acid FORMUL D2R C22 H23 N5 O3 RESIDUE D2S 28 CONECT C1 3 C2 C6 H1 CONECT O1 2 C2 HO1 CONECT S1 2 S2 C3 CONECT C2 3 C1 O1 C3 CONECT S2 2 S1 C9 CONECT C3 3 S1 C2 C4 CONECT O3 2 C6 HO3 CONECT C4 3 C3 C5 H4 CONECT O4 2 C8 H9 CONECT C5 3 C4 C6 H5 CONECT O5 2 C12 HO5 CONECT C6 3 C1 O3 C5 CONECT C7 3 C8 C12 H7 CONECT C8 3 O4 C7 C9 CONECT C9 3 S2 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O5 C7 C11 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H9 1 O4 CONECT H7 1 C7 END HET D2S 28 HETSYN D2S 4-(2,4-dihydroxyphenyl)disulfanylbenzene-1,3-diol HETNAM D2S 4,4'-disulfanediyldibenzene-1,3-diol FORMUL D2S C12 H10 O4 S2 RESIDUE D2T 20 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA SB CG H5 CONECT CB1 4 SB H6 H7 H8 CONECT SB 2 CB CB1 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG H9 CONECT O1 2 C H10 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB1 CONECT H7 1 CB1 CONECT H8 1 CB1 CONECT H9 1 OD2 CONECT H10 1 O1 END HET D2T 20 HETNAM D2T (3R)-3-(methylsulfanyl)-L-aspartic acid FORMUL D2T C5 H9 N1 O4 S1 RESIDUE D2V 73 CONECT C1B 4 C1W H1B H1BA H1BB CONECT C1W 4 C1B C1C C1X H1W CONECT C1C 4 C1W H1C H1CA H1CB CONECT C1X 4 C1W C1D C1J H1X CONECT C1D 4 C1X H1D H1DA H1DB CONECT C1J 3 C1X C1K H1J CONECT C1K 3 C1J C1Y H1K CONECT C1Y 4 C1K C1E C2B H1Y CONECT C1E 4 C1Y H1E H1EA H1EB CONECT C2B 4 C1Y C1Q C2C H2B CONECT C1Q 4 C2B C1P H1Q H1QA CONECT C1P 4 C1Q C2A H1P H1PA CONECT C2A 4 C1P C2C C1V H2A CONECT C2C 4 C2B C2A C1F C1R CONECT C1F 4 C2C H1F H1FA H1FB CONECT C1R 4 C2C C1L H1R H1RA CONECT C1L 4 C1R C1M H1L H1LA CONECT C1M 4 C1L C1V H1M H1MA CONECT C1V 3 C2A C1M C1I CONECT C1I 3 C1V C1H H1I CONECT C1H 3 C1I C1U H1H CONECT C1U 3 C1H C1S C1T CONECT C1S 4 C1U C1Z H1S H1SA CONECT C1Z 4 C1S O1G C1O H1Z CONECT O1G 2 C1Z HO1G CONECT C1O 4 C1Z C1N H1O H1OA CONECT C1N 4 C1O C1T H1N H1NA CONECT C1T 3 C1U C1N C1A CONECT C1A 3 C1T H1A H1AA CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1W 1 C1W CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1CB 1 C1C CONECT H1X 1 C1X CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1DB 1 C1D CONECT H1J 1 C1J CONECT H1K 1 C1K CONECT H1Y 1 C1Y CONECT H1E 1 C1E CONECT H1EA 1 C1E CONECT H1EB 1 C1E CONECT H2B 1 C2B CONECT H1Q 1 C1Q CONECT H1QA 1 C1Q CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H2A 1 C2A CONECT H1F 1 C1F CONECT H1FA 1 C1F CONECT H1FB 1 C1F CONECT H1R 1 C1R CONECT H1RA 1 C1R CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1I 1 C1I CONECT H1H 1 C1H CONECT H1S 1 C1S CONECT H1SA 1 C1S CONECT H1Z 1 C1Z CONECT HO1G 1 O1G CONECT H1O 1 C1O CONECT H1OA 1 C1O CONECT H1N 1 C1N CONECT H1NA 1 C1N CONECT H1A 1 C1A CONECT H1AA 1 C1A END HET D2V 73 HETSYN D2V Vitamin D2, Ergocalciferol, Deltalin HETNAM D2V (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol FORMUL D2V C28 H44 O1 RESIDUE D2X 44 CONECT OAJ 2 PAW HOAJ CONECT PAW 4 OAJ OAZ OAX OAV CONECT OAZ 2 PAW HOAZ CONECT OAX 1 PAW CONECT OAV 2 PAW PAU CONECT PAU 4 OAV OAI OAY OAT CONECT OAI 2 PAU HOAI CONECT OAY 1 PAU CONECT OAT 2 PAU CAS CONECT CAS 4 OAT CAR HAS HASA CONECT CAR 4 CAS CAQ HAR HARA CONECT CAQ 3 CAR CAH SAP CONECT CAH 3 CAQ CAB NAG CONECT CAB 4 CAH HAB HABA HABB CONECT SAP 2 CAQ CAO CONECT CAO 3 SAP NAG HAO CONECT NAG 3 CAH CAO CAF CONECT CAF 4 NAG CAE HAF HAFA CONECT CAE 3 CAF CAN CAD CONECT CAN 3 CAE NAM HAN CONECT NAM 2 CAN CAL CONECT CAL 3 NAM CAK NAC CONECT CAK 4 CAL HAK HAKA HAKB CONECT NAC 2 CAL CAD CONECT CAD 3 CAE NAC OAA CONECT OAA 2 CAD H19 CONECT HOAJ 1 OAJ CONECT HOAZ 1 OAZ CONECT HOAI 1 OAI CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAO 1 CAO CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAKB 1 CAK CONECT H19 1 OAA END HET D2X 44 HETNAM D2X 3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R) HETNAM 2 D2X -hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1, HETNAM 3 D2X 3-thiazol-3-ium FORMUL D2X C12 H18 N3 O8 P2 S1 1+ RESIDUE D3 54 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1A H1' CONECT N1A 3 C1' C2A C5A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A C1B CONECT C5A 3 N1A C4A H5A CONECT C1B 3 C4A C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B N CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT N 3 C3B C HN CONECT C 3 N O C1C CONECT O 1 C CONECT C1C 3 C C2C C6C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 C3C C5C H4C CONECT C5C 3 C4C C6C H5C CONECT C6C 3 C1C C5C H6C CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H2A 1 C2A CONECT H5A 1 C5A CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN 1 N CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C 1 C6C END HET D3 54 HETNAM D3 1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-4-(3-BENZAMIDO)PHENYLI HETNAM 2 D3 MIDAZOLE FORMUL D3 C21 H22 N3 O7 P1 RESIDUE D30 69 CONECT C2 3 C6 C5 C1 CONECT C3 3 C8 C1 S7 CONECT C6 4 C2 C12 H6 H6A CONECT C7 4 O1 C11 H7 H7A CONECT C9 4 C12 C4 H9 H9A CONECT C10 3 C5 C8 H10 CONECT C20 3 C16 C23 H20 CONECT C21 4 C19 C22 H21 H21A CONECT C26 3 C27 C28 O25 CONECT C27 3 C26 C29 H27 CONECT C28 3 C26 C30 H28 CONECT C29 3 C27 C31 H29 CONECT C30 3 C28 C31 H30 CONECT C31 3 C29 C30 C32 CONECT C32 4 C31 F35 F33 F34 CONECT O21 1 C17 CONECT C17 3 O21 O22 C14 CONECT O22 2 C17 HO22 CONECT C14 4 C17 O11 H14 H14A CONECT O11 2 C14 C5 CONECT C5 3 C2 C10 O11 CONECT C8 3 C3 C10 H8 CONECT C12 4 C6 C9 H12 H12A CONECT C4 4 C9 C1 H4 H4A CONECT C1 3 C2 C3 C4 CONECT S7 2 C3 C13 CONECT C13 3 S7 C16 C15 CONECT C16 3 C20 C13 H16 CONECT C15 3 C13 O1 C18 CONECT O1 2 C7 C15 CONECT C11 2 C7 C19 CONECT C19 2 C21 C11 CONECT C22 4 C21 H22 H22A H22B CONECT C18 3 C15 C23 H18 CONECT C23 3 C20 C18 C24 CONECT C24 4 C23 O25 H24 H24A CONECT O25 2 C26 C24 CONECT F35 1 C32 CONECT F33 1 C32 CONECT F34 1 C32 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT HO22 1 O22 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H24A 1 C24 END HET D30 69 HETNAM D30 [(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phen HETNAM 2 D30 oxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthale HETNAM 3 D30 n-1-yl)oxy]acetic acid FORMUL D30 C31 H29 F3 O5 S1 RESIDUE D31 62 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C6 C10 H3 CONECT C6 4 C3 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 C20 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C3 C9 H101 H102 CONECT C20 4 N8 C21 H201 H202 CONECT C21 3 C20 N24 O53 CONECT N24 3 C21 C25 H24 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 C25 C29 C33 CONECT C31 3 C29 C32 N55 CONECT C32 3 C31 C33 C35 CONECT C33 3 C30 C32 O54 CONECT N34 3 C35 N55 H34 CONECT C35 3 C32 N34 C36 CONECT C36 4 C35 C37 C41 H36 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C36 C40 H411 H412 CONECT O53 1 C21 CONECT O54 1 C33 CONECT N55 2 C31 N34 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H24 1 N24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 N34 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 END HET D31 62 HETSYN D31 DIN-101312 HETNAM D31 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO HETNAM 2 D31 -2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE FORMUL D31 C24 H31 N5 O2 RESIDUE D32 59 CONECT O22 2 C17 HO22 CONECT C17 3 O22 O21 C14 CONECT O21 1 C17 CONECT C14 4 C17 O11 H14 H14A CONECT O11 2 C14 C5 CONECT C5 3 O11 C10 C2 CONECT C10 3 C5 C8 H10 CONECT C8 3 C10 C3 H8 CONECT C2 3 C5 C6 C1 CONECT C6 4 C2 H6 H6A H6B CONECT C1 3 C2 C4 C3 CONECT C4 4 C1 H4 H4A H4B CONECT C3 3 C8 C1 S7 CONECT S7 2 C3 C13 CONECT C13 3 S7 C16 C15 CONECT C16 3 C13 C20 H16 CONECT C20 3 C16 C23 H20 CONECT C15 3 C13 O1 C18 CONECT O1 2 C15 C7 CONECT C7 4 O1 C11 H7 H7A CONECT C11 2 C7 C19 CONECT C19 2 C11 H19 CONECT C18 3 C15 C23 H18 CONECT C23 3 C20 C18 C24 CONECT C24 4 C23 O25 H24 H24A CONECT O25 2 C24 C26 CONECT C26 3 O25 C28 C27 CONECT C28 3 C26 C30 H28 CONECT C30 3 C28 C31 H30 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C31 H29 CONECT C31 3 C30 C29 C32 CONECT C32 4 C31 F34 F35 F33 CONECT F34 1 C32 CONECT F35 1 C32 CONECT F33 1 C32 CONECT HO22 1 O22 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H29 1 C29 END HET D32 59 HETNAM D32 (2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluor HETNAM 2 D32 omethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic a HETNAM 3 D32 cid FORMUL D32 C27 H23 F3 O5 S1 RESIDUE D33 30 CONECT C4 3 C5 N3 H44 CONECT C5 3 C4 N1 H55 CONECT C2 3 N1 N3 H22 CONECT N1 3 C5 C2 C1' CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H15' H25' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 O4' C2' H1' CONECT N3 2 C4 C2 CONECT C2' 4 C1' C3' H22' H12' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H55 1 C5 CONECT H22 1 C2 CONECT H44 1 C4 CONECT H22' 1 C2' CONECT H12' 1 C2' CONECT H3' 1 C3' CONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET D33 30 HETNAM D33 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 D33 -1H-imidazole FORMUL D33 C8 H13 N2 O6 P1 RESIDUE D34 63 CONECT C7 4 N2 N1 C4 H77 CONECT N2 3 C7 C8 HN2 CONECT N1 3 C7 HN1 HN2A CONECT C8 4 N2 C9 C11 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H01 H02 CONECT C11 4 C8 C10 H11 H12 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C1 O1 CB CONECT O1 2 CA CA' CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 O1 CB' C1' CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N2' N1' H7B CONECT N2' 3 C7' C8' HN2' CONECT N1' 3 C7' HN'1 HN'2 CONECT C8' 4 N2' C9' CBX H8' CONECT C9' 4 C8' CAX H9'1 H9'2 CONECT CAX 4 C9' CBX H0'1 H0'2 CONECT CBX 4 C8' CAX H1'1 H1'2 CONECT H77 1 C7 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT HN2A 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H01 1 C10 CONECT H02 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7B 1 C7' CONECT HN2' 1 N2' CONECT HN'1 1 N1' CONECT HN'2 1 N1' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H0'1 1 CAX CONECT H0'2 1 CAX CONECT H1'1 1 CBX CONECT H1'2 1 CBX END HET D34 63 HETNAM D34 2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL D34 C26 H32 N4 O1 RESIDUE D35 75 CONECT C7 4 N2 N1 C4 H77 CONECT N2 3 C7 C8 HN2 CONECT N1 3 C7 HN1 HN2A CONECT C8 4 N2 C9 C13 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H01 H02 CONECT C11 4 C10 C12 H11 H12 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C8 C12 H31 H32 CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C7 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C1 O1 CB CONECT O1 2 CA CA' CONECT CB 3 CA CB' HB CONECT CB' 3 CB CA' HB' CONECT CA' 3 O1 CB' C1' CONECT C1' 3 CA' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' N2' N1' H7B CONECT N2' 3 C7' C8' HN2' CONECT N1' 3 C7' HN'1 HN'2 CONECT C8' 4 N2' C9' CDX H8' CONECT C9' 4 C8' CAX H9'1 H9'2 CONECT CAX 4 C9' CBX H0'1 H0'2 CONECT CBX 4 CAX CCX H1'1 H1'2 CONECT CCX 4 CBX CDX H2'1 H2'2 CONECT CDX 4 C8' CCX H3'1 H3'2 CONECT H77 1 C7 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT HN2A 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H01 1 C10 CONECT H02 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7B 1 C7' CONECT HN2' 1 N2' CONECT HN'1 1 N1' CONECT HN'2 1 N1' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H0'1 1 CAX CONECT H0'2 1 CAX CONECT H1'1 1 CBX CONECT H1'2 1 CBX CONECT H2'1 1 CCX CONECT H2'2 1 CCX CONECT H3'1 1 CDX CONECT H3'2 1 CDX END HET D35 75 HETNAM D35 2,5-BIS{[4-(N-CYCLOHEXYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL D35 C30 H40 N4 O1 RESIDUE D36 59 CONECT S 4 C1 N1 O1 O2 CONECT C1 4 S H1 H1A H1B CONECT N1 3 S C2 C4 CONECT O1 1 S CONECT C2 4 N1 C3 H2 H2A CONECT N2 3 C3 HN2 HN2A CONECT O2 1 S CONECT C3 4 C2 N2 H3 H3A CONECT N3 3 C7 C8 HN3 CONECT C4 3 N1 C5 N8 CONECT N4 2 C8 C9 CONECT C5 3 C4 C6 H5 CONECT N5 3 N6 C9 C10 CONECT C6 3 C5 C7 H6 CONECT N6 2 N5 C17 CONECT C7 3 N3 C6 C20 CONECT N7 2 C8 C19 CONECT C8 3 N3 N4 N7 CONECT N8 2 C4 C20 CONECT C9 3 N4 N5 C18 CONECT C10 4 N5 C11 C16 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C10 C15 H16 H16A CONECT C17 3 N6 C18 H17 CONECT C18 3 C9 C17 C19 CONECT C19 3 N7 C18 H19 CONECT C20 3 C7 N8 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET D36 59 HETNAM D36 N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d HETNAM 2 D36 ]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide FORMUL D36 C20 H28 N8 O2 S1 RESIDUE D37 51 CONECT N1 3 S C2 HN1 CONECT N3 2 C6 C7 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C18 N2 CONECT C6 3 N3 N2 N6 CONECT C7 3 N3 C16 N4 CONECT C8 4 N4 C14 C9 H8 CONECT C10 4 C11 C9 H10 H10A CONECT C13 4 C14 C12 H13 H13A CONECT C15 3 C16 N5 H15 CONECT C17 3 N6 C16 H17 CONECT O2 1 S CONECT S 4 N1 O2 O1 C1 CONECT O1 1 S CONECT C1 4 S H1 H1A H1B CONECT C2 3 N1 N7 C3 CONECT N7 2 C2 C18 CONECT C18 3 C5 N7 H18 CONECT C3 3 C4 C2 H3 CONECT N2 3 C5 C6 HN2 CONECT N6 2 C6 C17 CONECT C16 3 C7 C15 C17 CONECT N5 2 C15 N4 CONECT N4 3 C7 C8 N5 CONECT C14 4 C8 C13 H14 H14A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C10 C12 H11 H11A CONECT C9 4 C8 C10 H9 H9A CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H18 1 C18 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 END HET D37 51 HETNAM D37 N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)a HETNAM 2 D37 mino]pyridin-2-yl}methanesulfonamide FORMUL D37 C18 H23 N7 O2 S1 RESIDUE D38 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT C10 4 C5 N11 H10 H10A CONECT N11 3 C10 C12 N15 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 N14 C16 CONECT N14 2 C13 N15 CONECT N15 2 N11 N14 CONECT C16 4 C13 C17 H16 H16A CONECT C17 4 C16 C18 C21 H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT C21 3 C17 N22 O27 CONECT N22 3 C21 C23 HN22 CONECT C23 4 N22 C24 C28 H23 CONECT C24 3 C23 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 HO26 CONECT O27 1 C21 CONECT C28 4 C23 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 HN32 HN3A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT HO26 1 O26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN32 1 N32 CONECT HN3A 1 N32 END HET D38 63 HETNAM D38 N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-y HETNAM 2 D38 l]methyl}-3-methylbutanoyl]-L-lysine FORMUL D38 C22 H31 N5 O5 RESIDUE D3A 69 CONECT C37 4 O36 H1 H2 H3 CONECT O36 2 C37 C21 CONECT C21 3 O36 C20 C8 CONECT C20 3 C21 O34 C19 CONECT O34 2 C20 C35 CONECT C35 4 O34 H4 H5 H6 CONECT C19 3 C20 C18 H7 CONECT C18 3 C19 C17 H8 CONECT C17 3 C18 C8 H9 CONECT C8 3 C21 C17 C7 CONECT C7 4 C8 C1 O6 H10 CONECT C1 3 C7 C2 C16 CONECT O6 2 C7 C5 CONECT C5 4 O6 C4 C9 H11 CONECT C4 3 C5 C10 N3 CONECT C10 3 C4 C11 H12 CONECT C11 3 C10 C12 H13 CONECT C12 3 C11 N3 H14 CONECT N3 3 C4 C12 C2 CONECT C2 3 C1 N3 C13 CONECT C13 3 C2 C14 H15 CONECT C14 3 C13 C15 H16 CONECT C15 3 C14 C16 CL1 CONECT C16 3 C1 C15 H17 CONECT CL1 1 C15 CONECT C9 4 C5 C22 H18 H19 CONECT C22 3 C9 O24 N23 CONECT O24 1 C22 CONECT N23 3 C22 C25 C29 CONECT C25 4 N23 C26 H20 H21 CONECT C26 4 C25 C27 H22 H23 CONECT C27 4 C26 C28 C30 H24 CONECT C28 4 C27 C29 H25 H26 CONECT C29 4 N23 C28 H27 H28 CONECT C30 4 C27 C31 H29 H30 CONECT C31 3 C30 O32 O33 CONECT O32 2 C31 H31 CONECT O33 1 C31 CONECT H1 1 C37 CONECT H2 1 C37 CONECT H3 1 C37 CONECT H4 1 C35 CONECT H5 1 C35 CONECT H6 1 C35 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 C17 CONECT H10 1 C7 CONECT H11 1 C5 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C16 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 O32 END HET D3A 69 HETSYN D3A 2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H HETSYN 2 D3A -pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperid HETSYN 3 D3A inyl)acetic acid HETNAM D3A (1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyr HETNAM 2 D3A rolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl HETNAM 3 D3A )acetic acid FORMUL D3A C29 H31 Cl1 N2 O6 RESIDUE D3C 50 CONECT FBB 1 CBA CONECT CBA 4 FBB FBC FBD CAX CONECT FBC 1 CBA CONECT FBD 1 CBA CONECT CAX 3 CBA CAY NAW CONECT CAY 3 CAX CAZ H1 CONECT CAZ 3 CAY CAV H2 CONECT CAV 3 CAZ CAU NAW CONECT CAU 4 CAV NAQ H3 H4 CONECT NAW 3 CAX CAV CAT CONECT CAT 4 NAW CAS H5 H6 CONECT CAS 4 CAT NAQ H7 H8 CONECT NAQ 3 CAU CAS CAP CONECT CAP 3 NAQ OAR NAO CONECT OAR 1 CAP CONECT NAO 3 CAP CAN H9 CONECT CAN 4 NAO CAL H10 H11 CONECT CAL 4 CAN CAK H12 H13 CONECT CAK 4 CAL NAM CAJ H14 CONECT NAM 3 CAK H15 H16 CONECT CAJ 4 CAK CAD H18 H19 CONECT CAD 3 CAJ CAC CAE CONECT CAC 3 CAD CAB H20 CONECT CAB 3 CAC FAI CAA CONECT FAI 1 CAB CONECT CAA 3 CAB FAH CAF CONECT FAH 1 CAA CONECT CAF 3 CAA CAE H21 CONECT CAE 3 CAD CAF FAG CONECT FAG 1 CAE CONECT H1 1 CAY CONECT H2 1 CAZ CONECT H3 1 CAU CONECT H4 1 CAU CONECT H5 1 CAT CONECT H6 1 CAT CONECT H7 1 CAS CONECT H8 1 CAS CONECT H9 1 NAO CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAK CONECT H15 1 NAM CONECT H16 1 NAM CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H20 1 CAC CONECT H21 1 CAF END HET D3C 50 HETNAM D3C N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trif HETNAM 2 D3C luoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-ca HETNAM 3 D3C rboxamide FORMUL D3C C19 H20 F6 N4 O1 RESIDUE D3E 58 CONECT F25 1 C21 CONECT C21 4 F25 F23 F24 C2 CONECT F23 1 C21 CONECT F24 1 C21 CONECT C2 4 C21 C1 O22 C3 CONECT C1 4 C2 H1 H1A H1B CONECT O22 2 C2 HO22 CONECT C3 3 C2 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 C9 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT C9 3 C6 O11 N10 CONECT O11 1 C9 CONECT N10 3 C9 C12 C15 CONECT C12 4 N10 C14 C13 H12 CONECT C14 4 C12 C13 H14 H14A CONECT C13 4 C12 C14 H13 H13A CONECT C15 4 N10 C20 C16 H15 CONECT C20 4 C15 C19 H20 H20A CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C19 C17 C26 H18 CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C15 C17 H16 H16A CONECT C26 3 C18 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 N28 H29 CONECT N28 2 C29 C27 CONECT C27 3 C26 N28 H27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO22 1 O22 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H27 1 C27 END HET D3E 58 HETNAM D3E N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S HETNAM 2 D3E )-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide FORMUL D3E C24 H27 F3 N2 O2 RESIDUE D3F 35 CONECT C1 3 C2 C6 CL2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 S1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 H71 H72 H73 CONECT S1 4 C4 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C8 3 S1 C9 C13 CONECT C9 3 C8 C10 N2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 N1 CONECT N1 3 C13 O3 O4 CONECT O3 1 N1 CONECT O4 1 N1 CONECT C14 4 C11 F1 F2 F3 CONECT F1 1 C14 CONECT F2 1 C14 CONECT F3 1 C14 CONECT N2 3 C9 O5 O6 CONECT O5 1 N2 CONECT O6 1 N2 CONECT CL1 1 C3 CONECT CL2 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 END HET D3F 35 HETSYN D3F 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5 HETSYN 2 D3F -(TRIFLUOROMETHYL) BENZENE HETNAM D3F 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5 HETNAM 2 D3F -(TRIFLUOROMETHYL)BENZENE FORMUL D3F C14 H7 Cl2 F3 N2 O6 S1 RESIDUE D3G 23 CONECT C_1 3 C_2 C_5 H_1 CONECT C_2 3 C_1 C_3 H_2 CONECT C_3 3 C_2 N_1 H_3 CONECT N_1 2 C_3 C_4 CONECT C_4 3 N_1 C_5 H_4 CONECT C_5 3 C_1 C_4 C_6 CONECT C_6 3 C_5 C_7 O_1 CONECT C_7 3 C_6 C_8 H_7 CONECT C_8 3 C_7 C_9 H_8 CONECT C_9 3 C_8 O_1 C10 CONECT O_1 2 C_6 C_9 CONECT C10 4 C_9 N_2 H101 H102 CONECT N_2 3 C10 H_21 H_22 CONECT H_1 1 C_1 CONECT H_2 1 C_2 CONECT H_3 1 C_3 CONECT H_4 1 C_4 CONECT H_7 1 C_7 CONECT H_8 1 C_8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H_21 1 N_2 CONECT H_22 1 N_2 END HET D3G 23 HETNAM D3G (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE FORMUL D3G C10 H10 N2 O1 RESIDUE D3M 19 CONECT CL1 1 C5 CONECT CL2 1 C2 CONECT C1 3 C2 C6 C7 CONECT O1 2 C7 HO1 CONECT C2 3 CL2 C1 C3 CONECT O2 1 C7 CONECT C3 3 C2 C4 H3 CONECT O3 2 C6 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 CL1 C4 C6 CONECT C6 3 C1 O3 C5 CONECT C7 3 C1 O1 O2 CONECT C8 4 O3 H8 H8A H8B CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET D3M 19 HETSYN D3M Dicamba HETNAM D3M 3,6-dichloro-2-methoxybenzoic acid FORMUL D3M C8 H6 Cl2 O3 RESIDUE D3N 43 CONECT O1P 2 P H1 CONECT P 4 O1P O2P O5' OP3 CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' C1' H8 H9 CONECT C1' 4 O4' C2' N1 H10 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H11 CONECT C4 3 N3 C5 C13 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 H12 CONECT C8 3 C7 C9 H13 CONECT C9 3 C8 C10 H14 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 C12 H15 CONECT C12 3 C11 C13 H16 CONECT C13 3 C4 C12 H17 CONECT H1 1 O1P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 C2' CONECT H10 1 C1' CONECT H11 1 N3 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT OP3 2 P H2 CONECT H2 1 OP3 END HET D3N 43 HETNAM D3N 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 D3N -1H-perimidin-2(3H)-one FORMUL D3N C16 H17 N2 O7 P1 RESIDUE D3O 4 CONECT O 3 D1 D2 D3 CONECT D1 1 O CONECT D2 1 O CONECT D3 1 O END HET D3O 4 HETSYN D3O perdeuterated oxonium HETNAM D3O trideuteriooxidanium FORMUL D3O O1 1+ RESIDUE D3P 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 H5 CONECT C6 3 C1 C5 H6 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H5 1 O5 CONECT H6 1 C6 CONECT HXT 1 OXT END HET D3P 22 HETNAM D3P (2R)-AMINO(3,5-DIHYDROXYPHENYL)ACETIC ACID FORMUL D3P C8 H9 N1 O4 RESIDUE D3T 45 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HO1 CONECT O3G 2 PG HOG3 CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HOB2 1 O2B CONECT HOG3 1 O3G CONECT HO1 1 O2G END HET D3T 45 HETNAM D3T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE FORMUL D3T C10 H17 N2 O13 P3 RESIDUE D3X 57 CONECT C1 4 C2 O8 O10 H1 CONECT N1 3 C3 O11 HN1 CONECT O1 1 C3 CONECT S1 4 N2 O2 O3 C12 CONECT C2 4 C1 O4 C7 H2 CONECT N2 3 S1 C9 C10 CONECT O2 1 S1 CONECT C3 3 N1 O1 C10 CONECT O3 1 S1 CONECT C4 4 C5 O9 H4 H4A CONECT O4 2 C2 HO4 CONECT C5 4 C4 C6 O8 H5 CONECT O5 2 C7 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HO6 CONECT C7 4 C2 O5 C6 H7 CONECT O7 2 C16 C17 CONECT C8 4 C9 O10 H8 H8A CONECT O8 2 C1 C5 CONECT C9 4 N2 C8 H9 H9A CONECT O9 2 C4 HO9 CONECT C10 4 N2 C3 H10 H10A CONECT O10 2 C1 C8 CONECT C11 3 C14 C16 H11 CONECT O11 2 N1 HO11 CONECT C12 3 S1 C13 C14 CONECT C13 3 C12 C15 H13 CONECT C14 3 C11 C12 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 O7 C11 C15 CONECT C17 4 O7 H17 H17A H17B CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET D3X 57 HETNAM D3X N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](2-{[(2R,3R,4S, HETNAM 2 D3X 5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- HETNAM 3 D3X pyran-2-yl]oxy}ethyl)amino}acetamide FORMUL D3X C17 H26 N2 O11 S1 RESIDUE D3Y 54 CONECT CD1 3 CE1 CG H1 CONECT CE1 3 CD1 CZ H2 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ H3 CONECT CE2 3 CZ CD2 H4 CONECT CD2 3 CE2 CG H5 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA H6 H7 CONECT CA 4 CB N C H8 CONECT N 3 CA H9 H10 CONECT C 3 CA O N8 CONECT O 1 C CONECT N8 3 C C3' H12 CONECT C3' 4 N8 C2' C4' H13 CONECT C2' 4 C3' O2' C1' H14 CONECT O2' 2 C2' H15 CONECT C4' 4 C3' C5' O4' H16 CONECT C5' 4 C4' O5' H17 H18 CONECT O5' 2 C5' H19 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H20 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H21 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H23 H24 CONECT H1 1 CD1 CONECT H2 1 CE1 CONECT H3 1 OH CONECT H4 1 CE2 CONECT H5 1 CD2 CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CA CONECT H9 1 N CONECT H10 1 N CONECT H12 1 N8 CONECT H13 1 C3' CONECT H14 1 C2' CONECT H15 1 O2' CONECT H16 1 C4' CONECT H17 1 C5' CONECT H18 1 C5' CONECT H19 1 O5' CONECT H20 1 C1' CONECT H21 1 C8 CONECT H22 1 C2 CONECT H23 1 N6 CONECT H24 1 N6 END HET D3Y 54 HETNAM D3Y 3'-deoxy-3'-(D-tyrosylamino)adenosine FORMUL D3Y C19 H23 N7 O5 RESIDUE D3Z 28 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' H5' H5'A H5'B CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5'B 1 C5' END HET D3Z 28 HETNAM D3Z 1-(5-deoxy-beta-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-d HETNAM 2 D3Z ione FORMUL D3Z C9 H12 N2 O5 RESIDUE D42 54 CONECT C1 4 C2 N6 H11 H12 CONECT C2 4 C1 N3 H21A H22 CONECT N3 3 C2 C4 N19 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C1 C5 C15 CONECT C15 4 N6 H151 H152 H153 CONECT N19 3 N3 C20 H19 CONECT C20 3 N19 N21 O47 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C31 CONECT C27 3 C22 C26 C33 CONECT C31 3 C26 C32 N34 CONECT C32 3 C31 C33 C36 CONECT C33 3 C27 C32 O50 CONECT N34 2 C31 N35 CONECT N35 3 N34 C36 H35 CONECT C36 3 C32 N35 C37 CONECT C37 3 C36 S38 C41 CONECT S38 2 C37 C39 CONECT C39 3 S38 N40 C46 CONECT N40 2 C39 C41 CONECT C41 3 C37 N40 C42 CONECT C42 4 C41 H421 H422 H423 CONECT C46 4 C39 H461 H462 H463 CONECT O47 1 C20 CONECT O50 1 C33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H19 1 N19 CONECT H21 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H35 1 N35 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 END HET D42 54 HETSYN D42 DPH-042562 HETNAM D42 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO HETNAM 2 D42 [1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA FORMUL D42 C21 H23 N7 O2 S1 RESIDUE D44 38 CONECT O1 1 C2 CONECT C2 3 O1 N3 C12 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 C9 C5 CONECT C9 3 C4 C8 H2 CONECT C8 3 C9 C7 H3 CONECT C7 3 C8 C6 H4 CONECT C6 3 C7 C5 H5 CONECT C5 3 C4 C6 C10 CONECT C10 4 C5 C11 H6 H7 CONECT C11 4 C10 H8 H9 H10 CONECT C12 4 C2 S13 H11 H12 CONECT S13 2 C12 C14 CONECT C14 3 S13 N18 N15 CONECT N18 3 C14 C17 H13 CONECT C17 3 N18 N22 C16 CONECT N22 2 C17 C21 CONECT C21 3 N22 C20 H14 CONECT C20 3 C21 C19 H15 CONECT C19 3 C20 C16 H16 CONECT C16 3 C17 C19 N15 CONECT N15 2 C14 C16 CONECT H1 1 N3 CONECT H2 1 C9 CONECT H3 1 C8 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 N18 CONECT H14 1 C21 CONECT H15 1 C20 CONECT H16 1 C19 END HET D44 38 HETNAM D44 N-(2-ethylphenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfa HETNAM 2 D44 nyl)acetamide FORMUL D44 C16 H16 N4 O1 S1 RESIDUE D46 48 CONECT C1 3 C2 C6 H1 CONECT CL1 1 C17 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O11 CONECT C10 3 C9 S16 C19 CONECT O11 1 C9 CONECT N12 3 C4 C13 HN12 CONECT C13 3 N12 C14 O15 CONECT C14 3 C13 N20 S23 CONECT O15 1 C13 CONECT S16 2 C10 C17 CONECT C17 3 CL1 S16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C10 C18 H19 CONECT N20 2 C14 C21 CONECT C21 3 N20 C22 C27 CONECT C22 3 C21 S23 C24 CONECT S23 2 C14 C22 CONECT C24 4 C22 N25 H24 H24A CONECT N25 3 C24 C26 C28 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C21 C26 H27 H27A CONECT C28 4 N25 H28 H28A H28B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT HN12 1 N12 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET D46 48 HETNAM D46 N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)ph HETNAM 2 D46 enyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]py HETNAM 3 D46 ridine-2-carboxamide FORMUL D46 C20 H19 Cl1 N4 O2 S2 RESIDUE D4D 38 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2AO CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1BO CONECT O2B 1 PB CONECT O3B 2 PB H3BO CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C3' 3 C4' C2' H3'C CONECT C2' 3 C3' C1' H2'C CONECT C1' 4 O4' C2' N1 H1'C CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H66 CONECT H2AO 1 O2A CONECT H1BO 1 O1B CONECT H3BO 1 O3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H3'C 1 C3' CONECT H2'C 1 C2' CONECT H1'C 1 C1' CONECT HN3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H66 1 C6 END HET D4D 38 HETNAM D4D 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-DIPHOSPHATE FORMUL D4D C10 H14 N2 O10 P2 RESIDUE D4G 22 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 N_1 H2 CONECT N_1 2 C2 C1 CONECT C1 3 N_1 C5 H1 CONECT C5 3 C1 C4 H5 CONECT C4 3 C3 C5 S_1 CONECT S_1 2 C4 S_2 CONECT S_2 2 S_1 C6 CONECT C6 3 S_2 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N_2 H8 CONECT N_2 2 C8 C9 CONECT C9 3 N_2 C10 H9 CONECT C10 3 C6 C9 H10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET D4G 22 HETNAM D4G 4,4'-DIPYRIDYL DISULFIDE FORMUL D4G C10 H8 N2 S2 RESIDUE D4M 33 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP1 OP3 O5' CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H71 H72 H73 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H3 1 N3 END HET D4M 33 HETSYN D4M 2',3'-DIDEOXY-2',3-DIDEHYDROTHYMIDINE 5'-MONOPHOSPHATE, HETSYN 2 D4M 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-MONOPHOSPHATE HETNAM D4M [(5R)-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)- HETNAM 2 D4M YL)-2,5-DIHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL D4M C10 H13 N2 O7 P1 RESIDUE D4N 56 CONECT O1 1 C3 CONECT C1 4 C3 C6 C14 C23 CONECT C2 4 C5 F4 F1 F3 CONECT C3 3 O1 C1 N1 CONECT C5 4 C2 C7 C8 O6 CONECT C6 4 C1 C14 H6 H6A CONECT C7 4 C5 H7 H7A H7B CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C1 C6 H14 H14A CONECT C18 4 N17 C19 H18 H18A CONECT F4 1 C2 CONECT F1 1 C2 CONECT F3 1 C2 CONECT O6 2 C5 HO6 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 C18 S14 C22 CONECT C22 4 N17 C68 C21 H22 CONECT C68 4 C22 H68 H68A H68B CONECT C21 4 C22 N20 H21 H21A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C21 C19 C23 CONECT C23 4 C1 N20 H23 H23A CONECT N1 3 C3 HN1 HN1A CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO6 1 O6 CONECT H22 1 C22 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H68B 1 C68 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN1 1 N1 CONECT HN1A 1 N1 END HET D4N 56 HETNAM D4N 1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy HETNAM 2 D4N -1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cy HETNAM 3 D4N clopropanecarboxamide FORMUL D4N C19 H26 F3 N3 O4 S1 RESIDUE D4P 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HXT 1 OXT END HET D4P 21 HETNAM D4P (2S)-AMINO(4-HYDROXYPHENYL)ACETIC ACID FORMUL D4P C8 H9 N1 O3 RESIDUE D4T 43 CONECT PC 4 O1C O2C O3C O7' CONECT O1C 2 PC H1CO CONECT O2C 2 PC H2CO CONECT O3C 1 PC CONECT O7' 2 PC PB CONECT PB 4 O7' O1B O2B O6' CONECT O1B 1 PB CONECT O2B 2 PB H2BO CONECT O6' 2 PB PA CONECT PA 4 O6' O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2AO CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1'C CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H66 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 HCA1 HCA2 HCA3 CONECT C2' 3 C1' C3' H2'C CONECT C3' 3 C4' C2' H3'C CONECT H1CO 1 O1C CONECT H2CO 1 O2C CONECT H2BO 1 O2B CONECT H2AO 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H1'C 1 C1' CONECT H66 1 C6 CONECT HN3 1 N3 CONECT HCA1 1 C5A CONECT HCA2 1 C5A CONECT HCA3 1 C5A CONECT H2'C 1 C2' CONECT H3'C 1 C3' END HET D4T 43 HETNAM D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE FORMUL D4T C10 H15 N2 O13 P3 RESIDUE D50 60 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C5 C6 HN1 CONECT O1 1 C6 CONECT C2 4 C1 C3 C4 H2 CONECT N2 3 C8 HN2 HN2A CONECT O2 2 C7 HO2 CONECT C3 4 C2 H3 H3A H3B CONECT O3 2 C13 C14 CONECT C4 4 C2 C5 H4 H4A CONECT O4 2 C23 HO4 CONECT C5 4 N1 C4 C23 H5 CONECT O5 1 C23 CONECT C6 3 N1 O1 C7 CONECT C7 4 O2 C6 C8 H7 CONECT C8 4 N2 C7 C9 H8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C9 C11 C22 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 O3 C12 C21 CONECT C14 4 O3 C15 H14 H14A CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 C22 H21 CONECT C22 3 C10 C21 H22 CONECT C23 3 O4 C5 O5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET D50 60 HETSYN D50 Bestatin derivative 7d HETNAM D50 N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybut HETNAM 2 D50 anoyl}-L-leucine FORMUL D50 C23 H30 N2 O5 RESIDUE D51 112 CONECT P 4 O1P O2P O3P O5' CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT N5 3 C4X C5X CAO CONECT C6 3 C7 C5X H6 CONECT C7 3 C6 C8 C7M CONECT C8 3 C7 C9 C8M CONECT C9 3 C8 C9A H9 CONECT PA 4 O1A O2A O3P O5B CONECT C1' 4 N10 C2' H1' H1'A CONECT C10 4 N1 N10 C4X H10 CONECT N10 3 C1' C10 C9A CONECT N1A 2 C2A C6A CONECT O1A 1 PA CONECT C1B 4 C2B O4B N9A H1B CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2A 3 N1A N3A H2A CONECT O2A 2 PA HO2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N3A 2 C2A C4A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT O3P 2 P PA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4A 3 N3A C5A N9A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C4X 4 C4 N5 C10 CAM CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5A 3 C4A C6A N7A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C5X 3 N5 C6 C9A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT N7A 2 C5A C8A CONECT C7M 4 C7 H7M H7MA H7MB CONECT C8A 3 N7A N9A H8A CONECT C8M 4 C8 H8M H8MA H8MB CONECT C9A 3 C9 N10 C5X CONECT N9A 3 C1B C4A C8A CONECT NAA 3 CAO HNAA HNAB CONECT CAB 3 CAD CAE HAB CONECT CAD 3 CAB CAH HAD CONECT CAE 3 CAB CAI HAE CONECT CAH 3 CAD CAP HAH CONECT CAI 3 CAE CAP HAI CONECT CAL 4 CAM CAO HAL HALA CONECT CAM 4 C4X CAL CAP HAM CONECT CAN 4 CAO HAN HANA HANB CONECT CAO 4 N5 NAA CAL CAN CONECT CAP 3 CAH CAI CAM CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H10 1 C10 CONECT H1B 1 C1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H8A 1 C8A CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H8MB 1 C8M CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN END HET D51 112 HETNAM D51 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 D51 etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS HETNAM 3 D51 )-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6, HETNAM 4 D51 7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)- HETNAM 5 D51 yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate FORMUL D51 C37 H48 N10 O15 P2 RESIDUE D52 119 CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT N5 3 C4X C5X CAP CONECT C6 3 C7 C5X H6 CONECT C7 3 C6 C8 C7M CONECT C8 3 C7 C9 C8M CONECT C9 3 C8 C9A H9 CONECT PA 4 O1A O2A O3P O5B CONECT C1' 4 N10 C2' H1' H1'A CONECT C10 3 N1 N10 C4X CONECT N10 3 C1' C10 C9A CONECT N1A 2 C2A C6A CONECT O1A 1 PA CONECT C1B 4 C2B O4B N9A H1B CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2A 3 N1A N3A H2A CONECT O2A 2 PA HO2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N3A 2 C2A C4A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT O3P 2 P PA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4A 3 N3A C5A N9A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C4X 4 C4 N5 C10 H4X CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5A 3 C4A C6A N7A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C5X 3 N5 C6 C9A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT N7A 2 C5A C8A CONECT C7M 4 C7 H7M H7MA H7MB CONECT C8A 3 N7A N9A H8A CONECT C8M 4 C8 H8M H8MA H8MB CONECT C9A 3 C9 N10 C5X CONECT N9A 3 C1B C4A C8A CONECT NAA 3 CAP HNAA HNAB CONECT CAB 3 CAD CAE HAB CONECT CAC 3 CAF CAG HAC CONECT CAD 3 CAB CAH HAD CONECT CAE 3 CAB CAI HAE CONECT CAF 3 CAC CAJ HAF CONECT CAG 3 CAC CAK HAG CONECT CAH 3 CAD CAN HAH CONECT CAI 3 CAE CAN HAI CONECT CAJ 3 CAF CAO HAJ CONECT CAK 3 CAG CAO HAK CONECT CAL 4 CAM CAN HAL HALA CONECT CAM 4 CAL CAP HAM HAMA CONECT CAN 3 CAH CAI CAL CONECT CAO 3 CAJ CAK CAP CONECT CAP 4 N5 NAA CAM CAO CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H1B 1 C1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4B 1 C4B CONECT H4X 1 C4X CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H8A 1 C8A CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H8MB 1 C8M CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM END HET D52 119 HETNAM D52 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl) HETNAM 2 D52 oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5- HETNAM 3 D52 [5-[(1S)-1-azanyl-1,3-diphenyl-propyl]-7,8-dimethyl-2,4 HETNAM 4 D52 -bis(oxidanylidene)-4aH-benzo[g]pteridin-10-yl]-2,3,4-t HETNAM 5 D52 ris(oxidanyl)pentyl] hydrogen phosphate FORMUL D52 C42 H50 N10 O15 P2 RESIDUE D53 27 CONECT CAD 3 CAE CAF H1 CONECT CAE 3 CAD CAG H2 CONECT CAF 3 CAD CAH H3 CONECT CAG 3 CAE CAM H4 CONECT CAH 3 CAF CAM H5 CONECT CAI 4 CAJ NAL H6 H7 CONECT CAJ 4 CAI SAN H8 H9 CONECT CAK 4 CAM NAL H10 H11 CONECT CAM 3 CAG CAH CAK CONECT NAL 3 CAI CAK H12 CONECT OAA 1 SAN CONECT OAB 1 SAN CONECT OAC 2 SAN H13 CONECT SAN 4 CAJ OAA OAB OAC CONECT H1 1 CAD CONECT H2 1 CAE CONECT H3 1 CAF CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAJ CONECT H9 1 CAJ CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 NAL CONECT H13 1 OAC END HET D53 27 HETNAM D53 2-(benzylamino)ethanesulfonic acid FORMUL D53 C9 H13 N1 O3 S1 RESIDUE D54 20 CONECT OAA 1 CAE CONECT OAB 2 CAF HOAB CONECT OAC 1 CAI CONECT OAD 1 CAJ CONECT CAE 3 OAA CAF HAE CONECT CAF 4 OAB CAE CAG HAF CONECT CAG 4 CAF CAH OAK HAG CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 3 OAC CAH CAJ CONECT CAJ 3 OAD CAI OAL CONECT OAK 2 CAG HOAK CONECT OAL 2 CAJ HOAL CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HOAK 1 OAK CONECT HOAL 1 OAL END HET D54 20 HETSYN D54 5-keto-4-deoxy-D-Galacturonate HETNAM D54 4-deoxy-L-threo-hex-5-ulosuronic acid FORMUL D54 C6 H8 O6 RESIDUE D55 55 CONECT C3 4 C2 O8 H3C1 H3C2 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT C5 4 C6 O3 H5C1 H5C2 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C9 3 C8 C11 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C31 O3 CONECT C31 3 C7 C12 H31 CONECT C12 3 C31 N13 C11 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C30 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 3 C18 O21 C28 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 H241 H242 CONECT C28 3 C20 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT O3 2 C5 C7 CONECT C30 3 C16 C28 H30 CONECT O8 2 C3 C11 CONECT C11 3 C9 C12 O8 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H8 1 C8 CONECT H31 1 C31 CONECT H9 1 C9 CONECT H13 1 N13 CONECT H17 1 C17 CONECT H30 1 C30 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET D55 55 HETNAM D55 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbe HETNAM 2 D55 nzamide FORMUL D55 C21 H28 N2 O4 RESIDUE D56 63 CONECT N1 3 C2 C6 C7 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT C7 3 N1 C8 C31 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CL C11 CONECT CL 1 C9 CONECT C11 3 C9 C12 O12 CONECT C12 3 C11 N13 C31 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C30 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C10 4 C13 H101 H102 H103 CONECT C19 4 C18 H191 H192 H193 CONECT C20 3 C18 O21 C28 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 H241 H242 CONECT C28 3 C20 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 3 C16 C28 H30 CONECT C31 3 C7 C12 H31 CONECT O12 2 C11 C13 CONECT C13 4 C10 O12 H131 H132 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H8 1 C8 CONECT H31 1 C31 CONECT H13 1 N13 CONECT H17 1 C17 CONECT H30 1 C30 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET D56 63 HETNAM D56 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-yl HETNAM 2 D56 phenyl)-3,5-dimethylbenzamide FORMUL D56 C24 H32 Cl1 N3 O3 RESIDUE D5C 53 CONECT FBE 1 CBD CONECT CBD 4 FBE FBF FBG CBB CONECT FBF 1 CBD CONECT FBG 1 CBD CONECT CBB 3 CBD CBC CBA CONECT CBC 3 CBB CAX H1 CONECT CBA 3 CBB CAZ H2 CONECT CAZ 3 CBA CAY H3 CONECT CAY 3 CAZ CAX H4 CONECT CAX 3 CBC CAY CAU CONECT CAU 3 CAX CAV CAT CONECT CAV 3 CAU CAW H5 CONECT CAW 3 CAV CAR H6 CONECT CAT 3 CAU CAS H7 CONECT CAS 3 CAT CAR H8 CONECT CAR 3 CAW CAS CAP CONECT CAP 3 CAR OAQ NAO CONECT OAQ 1 CAP CONECT NAO 3 CAP CAN H9 CONECT CAN 4 NAO CAL H10 H11 CONECT CAL 4 CAN CAK H12 H13 CONECT CAK 4 CAL NAM CAJ H14 CONECT NAM 3 CAK H15 H16 CONECT CAJ 4 CAK CAD H18 H19 CONECT CAD 3 CAJ CAE CAC CONECT CAE 3 CAD FAG CAF CONECT FAG 1 CAE CONECT CAF 3 CAE CAA H20 CONECT CAA 3 CAF FAH CAB CONECT FAH 1 CAA CONECT CAB 3 CAA FAI CAC CONECT FAI 1 CAB CONECT CAC 3 CAD CAB H21 CONECT H1 1 CBC CONECT H2 1 CBA CONECT H3 1 CAZ CONECT H4 1 CAY CONECT H5 1 CAV CONECT H6 1 CAW CONECT H7 1 CAT CONECT H8 1 CAS CONECT H9 1 NAO CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAK CONECT H15 1 NAM CONECT H16 1 NAM CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H20 1 CAF CONECT H21 1 CAC END HET D5C 53 HETNAM D5C N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-3'-(tri HETNAM 2 D5C fluoromethyl)biphenyl-4-carboxamide FORMUL D5C C24 H20 F6 N2 O1 RESIDUE D5G 49 CONECT CAK 3 CAI CAV HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAL HAJ CONECT CAL 3 CAJ CAV HAL CONECT CAV 3 CAK CAL NAP CONECT NAP 3 CAV CAU HAP CONECT CAU 3 NAP SAG N CONECT SAG 1 CAU CONECT N 3 CAU CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD21 HD22 HD23 CONECT CD1 4 CG HD11 HD12 HD13 CONECT C 3 CA O NAQ CONECT O 1 C CONECT NAQ 3 C CAZ HAQ CONECT CAZ 4 NAQ CAX CAN HAZ CONECT CAX 4 CAZ OAF HAX1 HAX2 CONECT OAF 2 CAX CAM CONECT CAN 4 CAZ CAM HAN1 HAN2 CONECT CAM 4 OAF CAN OAE HAM CONECT OAE 2 CAM HAE CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAP 1 NAP CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HAQ 1 NAQ CONECT HAZ 1 CAZ CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM 1 CAM CONECT HAE 1 OAE END HET D5G 49 HETSYN D5G SNJ-1715 HETNAM D5G (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO HETNAM 2 D5G -2-HYDROXY-3-FURANYL)PENTANAMIDE FORMUL D5G C17 H25 N3 O3 S1 RESIDUE D5I 43 CONECT O1 1 C2 CONECT C2 3 O1 C3 N13 CONECT C3 4 C2 C4 C11 C8 CONECT C4 4 C3 C5 H1 H2 CONECT C5 4 C4 C12 C6 H3 CONECT C12 4 C5 C10 H4 H5 CONECT C10 4 C12 C11 C9 H6 CONECT C11 4 C3 C10 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C9 C8 H11 CONECT C9 4 C10 C7 H12 H13 CONECT C8 4 C3 C7 H14 H15 CONECT N13 3 C2 N14 H16 CONECT N14 3 N13 C15 H17 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 H20 CONECT C22 3 C17 C21 H21 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 N13 CONECT H17 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C22 END HET D5I 43 HETNAM D5I N'-(1-adamantylcarbonyl)pyridine-4-carbohydrazide FORMUL D5I C17 H21 N3 O2 RESIDUE D5M 36 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H1 CONECT O3' 2 C3' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT P 4 O5' O1P O3P O2P CONECT O1P 1 P CONECT O3P 2 P H3P CONECT O2P 2 P H2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H3P 1 O3P CONECT H2P 1 O2P END HET D5M 36 HETNAM D5M 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL D5M C10 H14 N5 O6 P1 RESIDUE D5X 25 CONECT O3P 2 P H1 CONECT P 4 O3P O2P O1P O5 CONECT O2P 1 P CONECT O1P 2 P H2 CONECT O5 2 P C5 CONECT C5 4 O5 C4 H3 H4 CONECT C4 4 C5 O4 C3 H5 CONECT O4 2 C4 H6 CONECT C3 4 C4 O3 O3' C2 CONECT O3 2 C3 H7 CONECT O3' 2 C3 H8 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 4 C2 H9 H10 H11 CONECT H1 1 O3P CONECT H2 1 O1P CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 O4 CONECT H7 1 O3 CONECT H8 1 O3' CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 END HET D5X 25 HETNAM D5X (2S)-2,3,3-trihydroxy-4-oxopentyl dihydrogen phosphate FORMUL D5X C5 H11 O8 P1 RESIDUE D61 85 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C4 C9 H10 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 O20 C36 H19 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C35 CONECT C30 3 C29 C31 C32 CONECT C31 3 C26 C30 H31 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C29 C34 H35 CONECT C36 4 C19 O37 C42 H36 CONECT O37 2 C36 C38 CONECT C38 4 O37 C39 H38 H38A CONECT C39 3 C38 O40 O41 CONECT O40 1 C39 CONECT O41 2 C39 H41 CONECT C42 3 C36 O43 O44 CONECT O43 1 C42 CONECT O44 2 C42 H44 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H41 1 O41 CONECT H44 1 O44 END HET D61 85 HETNAM D61 (2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)penty HETNAM 2 D61 l]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutano HETNAM 3 D61 ic acid FORMUL D61 C36 H41 N1 O7 RESIDUE D63 44 CONECT NAA 3 CAR HNAA HNAB CONECT NAB 2 CAR HNAC CONECT NAC 3 CAS HNAD HNAE CONECT OAD 1 CAS CONECT CAE 3 CAG CAT HAE CONECT CAF 3 CAH CAT HAF CONECT CAG 3 CAE CAV HAG CONECT CAH 3 CAF CAV HAH CONECT CAI 3 CAK CAW HAI CONECT CAJ 3 CAL CAW HAJ CONECT CAK 3 CAI CAX HAK CONECT CAL 3 CAJ CAX HAL CONECT CAM 3 CAN CAU HAM CONECT CAN 3 CAM CAZ HAN CONECT CAO 3 CAU CBA HAO CONECT NAP 3 CAY CAZ HNAP CONECT NAQ 2 CAY CBA CONECT CAR 3 NAA NAB CAU CONECT CAS 3 NAC OAD CAT CONECT CAT 3 CAE CAF CAS CONECT CAU 3 CAM CAO CAR CONECT CAV 3 CAG CAH CAW CONECT CAW 3 CAI CAJ CAV CONECT CAX 3 CAK CAL CAY CONECT CAY 3 NAP NAQ CAX CONECT CAZ 3 CAN NAP CBA CONECT CBA 3 CAO NAQ CAZ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAB CONECT HNAD 1 NAC CONECT HNAE 1 NAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAP 1 NAP END HET D63 44 HETNAM D63 4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-car HETNAM 2 D63 boxamide FORMUL D63 C21 H17 N5 O1 RESIDUE D64 33 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 H7N1 H7N2 CONECT C8 3 C1 C9 H8 CONECT C9 3 C8 C12 H9 CONECT C12 3 C9 C13 CAP CONECT C13 3 C2 C12 H13 CONECT N14 3 C5 H141 H142 CONECT C26 3 C27 C25 H26 CONECT C27 3 C26 C22 CAC CONECT C22 3 C27 C23 H22 CONECT C23 3 C22 CAP H23 CONECT CAP 3 C12 C23 C25 CONECT C25 3 C26 CAP H25 CONECT CAC 4 C27 HAC1 HAC2 HAC3 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H7N1 1 N7 CONECT H7N2 1 N7 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H9 1 C9 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC END HET D64 33 HETNAM D64 6-(4-methylphenyl)quinazoline-2,4-diamine FORMUL D64 C15 H14 N4 RESIDUE D66 50 CONECT C1 4 O1 H1 H1A H1B CONECT N1 3 C7 HN1 HN1A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C17 CONECT N2 3 C9 C10 HN2 CONECT O2 2 C8 HO2 CONECT C3 3 C2 C4 H3 CONECT O3 1 C9 CONECT C4 3 C3 C5 H4 CONECT O4 1 C15 CONECT C5 3 C4 C6 C16 CONECT O5 2 C15 HO5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 N1 C6 C8 H7 CONECT C8 4 O2 C7 C9 H8 CONECT C9 3 N2 O3 C8 CONECT C10 4 N2 C11 C15 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 H14 H14A H14B CONECT C15 3 O4 O5 C10 CONECT C16 3 C5 C17 H16 CONECT C17 3 C2 C16 H17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 END HET D66 50 HETSYN D66 Bestatin-derivative 7c HETNAM D66 N-[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoy HETNAM 2 D66 l]-L-leucine FORMUL D66 C17 H26 N2 O5 RESIDUE D67 37 CONECT C1 3 C2 C6 H1 CONECT F1 1 C16 CONECT N1 3 C2 C7 HN1 CONECT C2 3 C1 N1 C3 CONECT F2 1 C16 CONECT N2 3 N3 C7 C11 CONECT C3 3 C2 C4 H3 CONECT F3 1 C16 CONECT N3 2 N2 C12 CONECT C4 3 C3 C5 H4 CONECT F4 1 C13 CONECT N4 2 C11 C12 CONECT C5 3 C4 C6 C16 CONECT F5 1 C13 CONECT N5 2 C9 C11 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 N2 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 N5 C8 C10 CONECT C10 4 C9 H10 H10A H10B CONECT C11 3 N2 N4 N5 CONECT C12 3 N3 N4 C13 CONECT C13 4 F4 F5 C12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C16 4 F1 F2 F3 C5 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET D67 37 HETNAM D67 2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)ph HETNAM 2 D67 enyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine FORMUL D67 C15 H12 F5 N5 RESIDUE D69 122 CONECT P 4 O1P O2P O3P O5' CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT N5 3 C4X C5X HN5 CONECT C6 3 C7 C5X H6 CONECT C7 3 C6 C8 C7M CONECT C8 3 C7 C9 C8M CONECT C9 3 C8 C9A H9 CONECT PA 4 O1A O2A O3P O5B CONECT C1' 4 N10 C2' H1' H1'A CONECT C10 4 N1 N10 C4X H10 CONECT N10 3 C1' C10 C9A CONECT N1A 2 C2A C6A CONECT O1A 1 PA CONECT C1B 4 C2B O4B N9A H1B CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2A 3 N1A N3A H2A CONECT O2A 2 PA HO2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N3A 2 C2A C4A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT O3P 2 P PA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4A 3 N3A C5A N9A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C4X 4 C4 N5 C10 CAM CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5A 3 C4A C6A N7A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C5X 3 N5 C6 C9A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT N7A 2 C5A C8A CONECT C7M 4 C7 H7M H7MA H7MB CONECT C8A 3 N7A N9A H8A CONECT C8M 4 C8 H8M H8MA H8MB CONECT C9A 3 C9 N10 C5X CONECT N9A 3 C1B C4A C8A CONECT NAA 2 CAO HNAA CONECT CAB 3 CAD CAE HAB CONECT CAC 3 CAF CAG HAC CONECT CAD 3 CAB CAH HAD CONECT CAE 3 CAB CAI HAE CONECT CAF 3 CAC CAJ HAF CONECT CAG 3 CAC CAK HAG CONECT CAH 3 CAD CAP HAH CONECT CAI 3 CAE CAP HAI CONECT CAJ 3 CAF CAQ HAJ CONECT CAK 3 CAG CAQ HAK CONECT CAL 4 CAM CAO HAL HALA CONECT CAM 4 C4X CAL CAP HAM CONECT CAN 4 CAO CAQ HAN HANA CONECT CAO 3 NAA CAL CAN CONECT CAP 3 CAH CAI CAM CONECT CAQ 3 CAJ CAK CAN CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H10 1 C10 CONECT H1B 1 C1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H8A 1 C8A CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H8MB 1 C8M CONECT HNAA 1 NAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN END HET D69 122 HETNAM D69 [[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-d HETNAM 2 D69 iphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10 HETNAM 3 D69 a-dihydro-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidany HETNAM 4 D69 l)pentoxy]-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-ami HETNAM 5 D69 nopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydro HETNAM 6 D69 gen phosphate FORMUL D69 C43 H52 N10 O15 P2 RESIDUE D6G 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET D6G 28 HETSYN D6G 2-deoxy-alpha-D-glucopyranose 6-phosphate HETNAM D6G 2-deoxy-6-O-phosphono-alpha-D-arabino-hexopyranose FORMUL D6G C6 H13 O8 P1 RESIDUE D6I 52 CONECT C28 3 C27 C29 H28 CONECT C27 3 C28 C26 H27 CONECT C29 3 C28 C24 H29 CONECT C26 3 C27 C25 H26 CONECT C9 3 C10 C8 H9 CONECT C10 3 C9 C11 H10 CONECT C16 3 C17 C15 H16 CONECT C13 3 C8 N12 H13 CONECT C19 3 N18 N20 H19 CONECT C22 3 N23 N21 H22 CONECT C24 3 C29 C25 N23 CONECT C25 3 C26 C24 N21 CONECT C8 3 C9 C13 O7 CONECT C17 3 C16 N18 N21 CONECT C11 3 C10 N12 N14 CONECT C15 3 C16 N20 N14 CONECT C1 4 N2 H11C H12C H13C CONECT C3 4 N2 H31C H32C H33C CONECT C5 4 C4 C6 H51C H52C CONECT C4 4 C5 N2 H41C H42C CONECT C6 4 C5 O7 H61C H62C CONECT N12 2 C13 C11 CONECT N18 2 C19 C17 CONECT N20 2 C19 C15 CONECT N23 2 C22 C24 CONECT N21 3 C22 C25 C17 CONECT N14 3 C11 C15 H14 CONECT N2 3 C1 C3 C4 CONECT O7 2 C8 C6 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H14 1 N14 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 END HET D6I 52 HETNAM D6I 6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]py HETNAM 2 D6I ridin-2-yl]pyrimidin-4-amine FORMUL D6I C21 H23 N7 O1 RESIDUE D6M 66 CONECT O01 1 C02 CONECT C02 3 O01 N03 C12 CONECT N03 3 C02 C04 H03 CONECT C04 4 N03 C05 C09 H04 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 3 C06 O08 OXT CONECT O08 1 C07 CONECT C09 3 C04 O10 O11 CONECT O10 1 C09 CONECT O11 2 C09 H11 CONECT C12 4 C02 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT OXT 2 C07 HX0 CONECT H03 1 N03 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H04 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT HX0 1 OXT CONECT H11 1 O11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET D6M 66 HETNAM D6M N-hexadecanoyl-L-glutamic acid FORMUL D6M C21 H39 N1 O5 RESIDUE D6P 30 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 C7 H6 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT C7 3 C6 P H7 CONECT P 4 C7 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET D6P 30 HETSYN D6P 2-DEOXY-D-GLUCITOL 6-(E)-VINYLHOMOPHOSPHONATE HETNAM D6P (3,4,5,7-TETRAHYDROXY-HEPT-1-ENYL)-PHOSPHONIC ACID FORMUL D6P C7 H15 O7 P1 RESIDUE D70 115 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B1 H5B2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HA CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HB CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 3 C2 C10 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 4 C4 N5 C10 CAM CONECT N5 3 C4X C5X H5 CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 4 N1 C4X N10 H10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HC CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HD CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HE CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 PA P CONECT CAH 3 CAD CAP HAH CONECT CAD 3 CAH CAB HAD CONECT CAB 3 CAD CAE HAB CONECT CAE 3 CAB CAI HAE CONECT CAI 3 CAE CAP HAI CONECT CAP 3 CAH CAI CAM CONECT CAM 4 C4X CAP CAL HAM CONECT CAL 4 CAM CAO HAL1 HAL2 CONECT CAO 3 CAL NAA CAN CONECT NAA 2 CAO HAA CONECT CAN 4 CAO CAQ HAN1 HAN2 CONECT CAQ 4 CAN HAQ1 HAQ2 HAQ3 CONECT H1A 1 O1A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H1B 1 C1B CONECT HA 1 O3B CONECT H2B 1 C2B CONECT HB 1 O2B CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H1 1 N1 CONECT H10 1 C10 CONECT H3 1 N3 CONECT H5 1 N5 CONECT HAM 1 CAM CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HC 1 O2' CONECT H3' 1 C3' CONECT HD 1 O3' CONECT H4' 1 C4' CONECT HE 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2P 1 O2P CONECT HAH 1 CAH CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAA 1 NAA CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ END HET D70 115 HETNAM D70 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 D70 etrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy- HETNAM 3 D70 5-[(4aS,10aS)-4a-[(1S,3E)-3-imino-1-phenylpentyl]-7,8-d HETNAM 4 D70 imethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteri HETNAM 5 D70 din-10(2H)-yl]pentyl dihydrogen diphosphate FORMUL D70 C38 H50 N10 O15 P2 RESIDUE D71 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 N13 N4 CONECT C5 3 C6 N4 H5 CONECT C6 3 C1 C5 H6 CONECT C14 3 N13 O52 N15 CONECT O56 1 N54 CONECT N54 3 O56 O58 C40 CONECT O58 1 N54 CONECT C40 3 N54 C39 C41 CONECT C39 3 C40 C22 H39 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C22 H43 CONECT C22 3 C39 C43 N13 CONECT N13 3 C3 C14 C22 CONECT N4 2 C3 C5 CONECT O52 1 C14 CONECT N15 3 C14 C16 C24 CONECT C16 3 C2 N15 O50 CONECT O50 1 C16 CONECT C24 4 N15 C26 H24 H24A CONECT C26 3 C24 C32 C28 CONECT C32 3 C26 C31 H32 CONECT C31 3 C32 N30 H31 CONECT N30 2 C31 C29 CONECT C29 3 N30 C28 H29 CONECT C28 3 C26 C29 H28 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H29 1 C29 CONECT H28 1 C28 END HET D71 41 HETNAM D71 1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[2,3-d]py HETNAM 2 D71 rimidine-2,4(1H,3H)-dione FORMUL D71 C19 H13 N5 O4 RESIDUE D72 37 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 CL24 CONECT C3 3 C1 C6 C7 CONECT C4 3 C1 C5 CL8 CONECT C5 3 C2 C4 O9 CONECT C6 3 C2 C3 O10 CONECT C7 3 C3 C11 H7 CONECT CL8 1 C4 CONECT O9 2 C5 C17 CONECT O10 2 C6 C13 CONECT C11 3 C7 C12 C13 CONECT C12 3 C11 O15 O16 CONECT C13 4 O10 C11 C14 H13 CONECT C14 4 C13 F21 F22 F23 CONECT O15 2 C12 H131 CONECT O16 1 C12 CONECT C17 4 O9 C18 H17 H17A CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT F21 1 C14 CONECT F22 1 C14 CONECT F23 1 C14 CONECT CL24 1 C2 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H131 1 O15 END HET D72 37 HETNAM D72 (2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethy HETNAM 2 D72 l)-2H-chromene-3-carboxylic acid FORMUL D72 C15 H13 Cl2 F3 O4 RESIDUE D73 110 CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT N5 3 C4X C5X HN5 CONECT C6 3 C7 C5X H6 CONECT C7 3 C6 C8 C7M CONECT C8 3 C7 C9 C8M CONECT C9 3 C8 C9A H9 CONECT PA 4 O1A O2A O3P O5B CONECT C1' 4 N10 C2' H1' H1'A CONECT C10 3 N1 N10 C4X CONECT N10 3 C1' C10 C9A CONECT N1A 2 C2A C6A CONECT O1A 2 PA HO1A CONECT C1B 4 C2B O4B N9A H1B CONECT O1P 2 P HO1P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2A 3 N1A N3A H2A CONECT O2A 1 PA CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT O2P 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N3A 2 C2A C4A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT O3P 2 P PA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4A 3 N3A C5A N9A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C4X 4 C4 N5 C10 CAM CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5A 3 C4A C6A N7A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C5X 3 N5 C6 C9A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT N7A 2 C5A C8A CONECT C7M 4 C7 H7M H7MA H7MB CONECT C8A 3 N7A N9A H8A CONECT C8M 4 C8 H8M H8MA H8MB CONECT C9A 3 C9 N10 C5X CONECT N9A 3 C1B C4A C8A CONECT NAA 2 CAO HNAA CONECT CAB 3 CAD CAE HAB CONECT CAD 3 CAB CAH HAD CONECT CAE 3 CAB CAI HAE CONECT CAH 3 CAD CAP HAH CONECT CAI 3 CAE CAP HAI CONECT CAL 4 CAM CAO HAL HALA CONECT CAM 4 C4X CAL CAP HAM CONECT CAN 4 CAO HAN HANA HANB CONECT CAO 3 NAA CAL CAN CONECT CAP 3 CAH CAI CAM CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HO1A 1 O1A CONECT H1B 1 C1B CONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H8A 1 C8A CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H8MB 1 C8M CONECT HNAA 1 NAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN END HET D73 110 HETNAM D73 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 D73 etrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy- HETNAM 3 D73 5-[(4aS)-4a-[(1S,3E)-3-imino-1-phenylbutyl]-7,8-dimethy HETNAM 4 D73 l-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)- HETNAM 5 D73 yl]pentyl dihydrogen diphosphate FORMUL D73 C37 H46 N10 O15 P2 RESIDUE D76 59 CONECT CZ7 4 NZ2 HZ71 HZ72 HZ73 CONECT NZ2 3 CZ7 CZ3 CZ4 CONECT CZ3 4 NZ2 CZ2 HZ31 HZ32 CONECT CZ4 4 NZ2 CZ5 HZ41 HZ42 CONECT CZ5 4 CZ4 CZ6 HZ51 HZ52 CONECT CZ6 3 CZ5 CZ2 NZ1 CONECT CZ2 3 CZ3 CZ6 SZ1 CONECT NZ1 2 CZ6 CZ1 CONECT CZ1 3 NZ1 SZ1 CC1 CONECT SZ1 2 CZ2 CZ1 CONECT CC1 3 CZ1 OC1 NP2 CONECT OC1 1 CC1 CONECT NP2 3 CC1 CP3 CP2 CONECT CP3 4 NP2 CP4 HP31 HP32 CONECT CP4 4 CP3 NP1 HP41 HP42 CONECT CP2 4 NP2 CC2 CP1 HP2 CONECT CC2 3 CP2 OC2 NC2 CONECT OC2 1 CC2 CONECT NC2 3 CC2 HC21 HC22 CONECT CP1 4 CP2 NP1 HP11 HP12 CONECT NP1 3 CP4 CP1 S1 CONECT S1 4 NP1 O1 O2 CN1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT CN1 3 S1 CN2 C10 CONECT CN2 3 CN1 CN3 HN2 CONECT CN3 3 CN2 CN4 HN3 CONECT CN4 3 CN3 CN5 CN9 CONECT CN5 3 CN4 CN6 HN5 CONECT CN9 3 CN4 C10 CN8 CONECT C10 3 CN1 CN9 H10 CONECT CN8 3 CN9 CN7 HN8 CONECT CN7 3 CN8 CN6 HN7 CONECT CN6 3 CN5 CN7 CL1 CONECT CL1 1 CN6 CONECT HZ71 1 CZ7 CONECT HZ72 1 CZ7 CONECT HZ73 1 CZ7 CONECT HZ31 1 CZ3 CONECT HZ32 1 CZ3 CONECT HZ41 1 CZ4 CONECT HZ42 1 CZ4 CONECT HZ51 1 CZ5 CONECT HZ52 1 CZ5 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP2 1 CP2 CONECT HC21 1 NC2 CONECT HC22 1 NC2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HN2 1 CN2 CONECT HN3 1 CN3 CONECT HN5 1 CN5 CONECT H10 1 C10 CONECT HN8 1 CN8 CONECT HN7 1 CN7 END HET D76 59 HETSYN D76 1-[6-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN-2- HETSYN 2 D76 YL] CARBONYL-2-CARBAMOYL-4-(6-CHLORONAPHTH-2-YLSULPHONY HETSYN 3 D76 L)PIPERAZINE HETNAM D76 (2R)-4-[(6-CHLORO-2-NAPHTHYL)SULFONYL]-1-[(5-METHYL-4,5 HETNAM 2 D76 ,6,7-TETRAHYDRO[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONY HETNAM 3 D76 L]PIPERAZINE-2-CARBOXAMIDE FORMUL D76 C23 H24 Cl1 N5 O4 S2 RESIDUE D78 82 CONECT O9 1 S8 CONECT S8 4 O9 O10 C5 N11 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O19 C7 CONECT O19 2 C2 C18 CONECT C18 4 O19 H18 H18A H18B CONECT C7 3 C2 C6 H7 CONECT C6 3 C5 C7 H6 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 C32 N20 H19 CONECT C32 4 C19 C38 H32 H32A CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C29 CONECT O22 1 C21 CONECT C29 4 C21 O28 C25 H29 CONECT O28 2 C29 C26 CONECT C26 3 O28 O27 N24 CONECT O27 1 C26 CONECT C25 4 C29 N24 H25 H25A CONECT N24 3 C26 C25 C43 CONECT C43 3 N24 C44 C42 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C40 H45 CONECT C40 3 C45 C41 H40 CONECT C42 3 C43 C41 H42 CONECT C41 3 C40 C42 C46 CONECT C46 4 C41 F1 F2 F3 CONECT F1 1 C46 CONECT F2 1 C46 CONECT F3 1 C46 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HN20 1 N20 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H40 1 C40 CONECT H42 1 C42 END HET D78 82 HETSYN D78 (5S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl HETSYN 2 D78 )sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-3-[3-(tri HETSYN 3 D78 fluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide HETNAM D78 (5S)-N-[(1S,2R)-2-Hydroxy-3-[[(4-methoxyphenyl)sulfonyl HETNAM 2 D78 ](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-2-oxo-3 HETNAM 3 D78 -[3-(trifluoromethyl)phenyl]-5-oxazolidinecarboxamide FORMUL D78 C32 H36 F3 N3 O7 S1 RESIDUE D7A 45 CONECT CAB 4 OAR H1 H2 H3 CONECT OAR 2 CAB CAX CONECT CAX 3 OAR CAM CAW CONECT CAM 3 CAX CAT H4 CONECT CAW 3 CAX OAQ CAL CONECT OAQ 2 CAW CAA CONECT CAA 4 OAQ H5 H6 H7 CONECT CAL 3 CAW CAG H8 CONECT CAG 3 CAL CAT H9 CONECT CAT 3 CAM CAG CAO CONECT CAO 4 CAT CAN H10 H11 CONECT CAN 4 CAO NAP H12 H13 CONECT NAP 3 CAN CAS H14 CONECT CAS 3 NAP OAD CAU CONECT OAD 1 CAS CONECT CAU 3 CAS CAI CAH CONECT CAI 3 CAU CAK H15 CONECT CAK 3 CAI CAV H16 CONECT CAH 3 CAU CAJ H17 CONECT CAJ 3 CAH CAV H18 CONECT CAV 3 CAK CAJ SAY CONECT SAY 4 CAV OAE OAF NAC CONECT OAE 1 SAY CONECT OAF 1 SAY CONECT NAC 3 SAY H19 H20 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAM CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAL CONECT H9 1 CAG CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 NAP CONECT H15 1 CAI CONECT H16 1 CAK CONECT H17 1 CAH CONECT H18 1 CAJ CONECT H19 1 NAC CONECT H20 1 NAC END HET D7A 45 HETNAM D7A N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide FORMUL D7A C17 H20 N2 O5 S1 RESIDUE D7G 72 CONECT O1 1 C1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C3 HN1 CONECT C3 4 N1 C4 C5 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C3 C4 H51 H52 CONECT C6 4 C1 N2 C19 H6 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 O3 C8 CONECT O3 1 C7 CONECT C8 4 C7 N3 C15 H8 CONECT N3 3 C8 C9 HN3 CONECT C9 3 N3 O4 O5 CONECT O4 1 C9 CONECT O5 2 C9 C10 CONECT C10 4 O5 C11 H101 H102 CONECT C11 4 C10 O6 H111 H112 CONECT O6 2 C11 C12 CONECT C12 4 O6 C13 H121 H122 CONECT C13 4 C12 O7 H131 H132 CONECT O7 2 C13 C14 CONECT C14 4 O7 H141 H142 H143 CONECT C15 4 C8 C16 H151 H152 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C6 C20 H191 H192 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT HN3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET D7G 72 HETSYN D7G SNJ-1945 HETNAM D7G ((1S)-1-((((1S)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2,3-DIOXO HETNAM 2 D7G PROPYL)AMINO)CARBONYL)-3-METHYLBUTYL)CARBAMIC ACID 5-ME HETNAM 3 D7G THOXY-3-OXAPENTYL ESTER FORMUL D7G C25 H37 N3 O7 RESIDUE D7K 67 CONECT PA 4 O1A O2A O3A O01 CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O1B 2 PB HO1B CONECT PB 4 O1B O2B O3B O3A CONECT O2B 1 PB CONECT O3B 2 PB HO3B CONECT O3A 2 PA PB CONECT O01 2 PA C01 CONECT C01 4 O01 C05 H01 H01A CONECT C05 4 C01 C04 H05 H05A CONECT C04 3 C05 C03 S1 CONECT C03 3 C04 CM4 N3 CONECT CM4 4 C03 HM4 HM4A HM4B CONECT S1 2 C04 C02 CONECT C02 3 S1 N3 C7 CONECT N3 3 C03 C02 C7, CONECT C7, 4 N3 C5, H7, H7,A CONECT C5, 3 C7, C6, C4, CONECT C6, 3 C5, N1, H6, CONECT C4, 3 C5, N4, N3, CONECT N4, 3 C4, HN4, HN4A CONECT N3, 2 C4, C2, CONECT C2, 3 N3, N1, CM2 CONECT N1, 2 C6, C2, CONECT CM2 4 C2, HM2 HM2A HM2B CONECT O12 1 P8 CONECT P8 4 O12 O11 O9 C7 CONECT O11 2 P8 HO11 CONECT O9 2 P8 C10 CONECT C10 4 O9 H10 H10A H10B CONECT C7 4 C02 P8 O7 C2 CONECT O7 2 C7 HO7 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT HO3B 1 O3B CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT HM4 1 CM4 CONECT HM4A 1 CM4 CONECT HM4B 1 CM4 CONECT H7, 1 C7, CONECT H7,A 1 C7, CONECT H6, 1 C6, CONECT HN4, 1 N4, CONECT HN4A 1 N4, CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HO11 1 O11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 END HET D7K 67 HETNAM D7K 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydro HETNAM 2 D7K xy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[ HETNAM 3 D7K (R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl HETNAM 4 D7K -1,3-thiazol-3-ium FORMUL D7K C20 H28 N4 O11 P3 S1 1+ RESIDUE D7P 51 CONECT N1' 3 C H1'1 H1'2 CONECT N' 3 CA' HN'1 HN'2 CONECT CA' 4 N' C' CB' HA' CONECT C' 3 CA' O' N CONECT O' 1 C' CONECT CB' 4 CA' CG' HB'1 HB'2 CONECT CG' 3 CB' CD1 CD2 CONECT CD1 3 CG' CE1 HD1 CONECT CE1 3 CD1 CZ' HE1 CONECT CZ' 3 CE1 CE2 HZ' CONECT CE2 3 CZ' CD2 HE2 CONECT CD2 3 CG' CE2 HD2 CONECT N 3 C' CA HN CONECT CA 4 N C CB HA CONECT C 3 N1' CA O CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1A HD2A CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ NO HH1 CONECT NH2 2 CZ HH2 CONECT NO 3 NH1 O2 O3 CONECT O2 2 NO HO2 CONECT O3 2 NO HO3 CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HN'1 1 N' CONECT HN'2 1 N' CONECT HA' 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ' 1 CZ' CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1A 1 CD CONECT HD2A 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH2 1 NH2 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET D7P 51 HETSYN D7P D-PHENYLALANINE-D-NITROARGININE AMIDE HETNAM D7P D-PHENYLALANYL-N~5~-[(2,2-DIHYDROXYHYDRAZINO)(IMINO)MET HETNAM 2 D7P HYL]-D-ORNITHINAMIDE FORMUL D7P C15 H25 N7 O4 RESIDUE D7S 72 CONECT O3 2 C27 H1 CONECT C27 3 O3 O2 C25 CONECT O2 1 C27 CONECT C25 4 C27 C26 C24 H2 CONECT C26 4 C25 H3 H4 H5 CONECT C24 4 C25 C23 H6 H7 CONECT C23 4 C24 C22 H8 H9 CONECT C22 4 C23 C20 H10 H11 CONECT C20 4 C22 C21 C17 H12 CONECT C21 4 C20 H13 H14 H15 CONECT C17 4 C20 C16 C13 H16 CONECT C16 4 C17 C15 H17 H18 CONECT C15 4 C16 C14 H19 H20 CONECT C14 4 C15 C8 C13 H21 CONECT C8 3 C14 C7 C9 CONECT C7 3 C8 C6 H22 CONECT C6 4 C7 C5 H23 H24 CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H25 H26 H27 CONECT C12 4 C13 C11 H28 H29 CONECT C11 4 C12 C9 H30 H31 CONECT C9 4 C8 C11 C10 H32 CONECT C10 4 C9 C1 C19 C5 CONECT C1 4 C10 C2 H33 H34 CONECT C19 4 C10 H35 H36 H37 CONECT C5 4 C6 C10 C4 H38 CONECT C4 4 C5 C3 H39 H40 CONECT C3 3 C4 O1 C2 CONECT O1 1 C3 CONECT C2 4 C1 C3 H41 H42 CONECT H1 1 O3 CONECT H2 1 C25 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C26 CONECT H6 1 C24 CONECT H7 1 C24 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C17 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C14 CONECT H22 1 C7 CONECT H23 1 C6 CONECT H24 1 C6 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C12 CONECT H29 1 C12 CONECT H30 1 C11 CONECT H31 1 C11 CONECT H32 1 C9 CONECT H33 1 C1 CONECT H34 1 C1 CONECT H35 1 C19 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C5 CONECT H39 1 C4 CONECT H40 1 C4 CONECT H41 1 C2 CONECT H42 1 C2 END HET D7S 72 HETSYN D7S (25S)-delta7-dafachronic acid HETNAM D7S (5beta,14beta,17alpha,25S)-3-oxocholest-7-en-26-oic aci HETNAM 2 D7S d FORMUL D7S C27 H42 O3 RESIDUE D7V 42 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 C3 CONECT O1 2 C13 C14 CONECT C2 4 N1 H2 H2A H2B CONECT C3 4 N1 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C15 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C13 CONECT C13 4 O1 C12 H13 H13A CONECT C14 3 O1 C15 C16 CONECT C15 3 C6 C14 C19 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C15 C18 H19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET D7V 42 HETNAM D7V (3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl HETNAM 2 D7V propan-1-amine FORMUL D7V C19 H21 N1 O1 RESIDUE D80 33 CONECT NAR 3 CAG H1 H2 CONECT CAG 3 NAR NAI CAH CONECT NAI 2 CAG CAA CONECT CAA 3 NAI CAC CAB CONECT CAC 3 CAA CAE H3 CONECT CAE 3 CAC CAF H4 CONECT CAF 3 CAE CAD H5 CONECT CAD 3 CAF CAB H6 CONECT CAB 3 CAA CAD CAJ CONECT CAJ 3 CAB OAM CAH CONECT OAM 2 CAJ CAL CONECT CAH 3 CAG CAJ NAK CONECT NAK 2 CAH CAL CONECT CAL 3 OAM NAK CAN CONECT CAN 4 CAL CAO H7 H8 CONECT CAO 4 CAN CAP H9 H10 CONECT CAP 4 CAO CAQ H11 H12 CONECT CAQ 4 CAP H13 H14 H15 CONECT H1 1 NAR CONECT H2 1 NAR CONECT H3 1 CAC CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAD CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAP CONECT H12 1 CAP CONECT H13 1 CAQ CONECT H14 1 CAQ CONECT H15 1 CAQ END HET D80 33 HETNAM D80 2-butyl[1,3]oxazolo[4,5-c]quinolin-4-amine FORMUL D80 C14 H15 N3 O1 RESIDUE D83 46 CONECT NAA 2 CAR HNAA CONECT NAB 3 CAS HNAB HNAC CONECT NAC 3 CAR HNAD HNAE CONECT NAD 2 CAS HNAF CONECT CAE 3 CAG CAT HAE CONECT CAF 3 CAH CAT HAF CONECT CAG 3 CAE CAV HAG CONECT CAH 3 CAF CAV HAH CONECT CAI 3 CAK CAW HAI CONECT CAJ 3 CAL CAW HAJ CONECT CAK 3 CAI CAX HAK CONECT CAL 3 CAJ CAX HAL CONECT CAM 3 CAN CAU HAM CONECT CAN 3 CAM CAZ HAN CONECT CAO 3 CAU CBA HAO CONECT CAP 3 CAY CAZ HAP CONECT NAQ 3 CAY CBA HNAQ CONECT CAR 3 NAA NAC CAT CONECT CAS 3 NAB NAD CAU CONECT CAT 3 CAE CAF CAR CONECT CAU 3 CAM CAO CAS CONECT CAV 3 CAG CAH CAW CONECT CAW 3 CAI CAJ CAV CONECT CAX 3 CAK CAL CAY CONECT CAY 3 CAP NAQ CAX CONECT CAZ 3 CAN CAP CBA CONECT CBA 3 CAO NAQ CAZ CONECT HNAA 1 NAA CONECT HNAB 1 NAB CONECT HNAC 1 NAB CONECT HNAD 1 NAC CONECT HNAE 1 NAC CONECT HNAF 1 NAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HNAQ 1 NAQ END HET D83 46 HETNAM D83 2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximi HETNAM 2 D83 damide FORMUL D83 C22 H19 N5 RESIDUE D87 34 CONECT CAQ 4 CAP H1 H2 H3 CONECT CAP 4 CAQ CAO H4 H5 CONECT CAO 4 CAP CAN H6 H7 CONECT CAN 4 CAO CAL H8 H9 CONECT CAL 3 CAN CAM OAK CONECT CAM 3 CAL CAJ H10 CONECT OAK 2 CAL CAH CONECT CAH 3 OAK CAJ CAG CONECT CAJ 3 CAM CAH CAB CONECT CAB 3 CAJ CAD CAA CONECT CAD 3 CAB CAF H11 CONECT CAF 3 CAD CAE H12 CONECT CAE 3 CAF CAC H13 CONECT CAC 3 CAE CAA H14 CONECT CAA 3 CAB CAC NAI CONECT NAI 2 CAA CAG CONECT CAG 3 CAH NAI NAR CONECT NAR 3 CAG H15 H16 CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAQ CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CAO CONECT H7 1 CAO CONECT H8 1 CAN CONECT H9 1 CAN CONECT H10 1 CAM CONECT H11 1 CAD CONECT H12 1 CAF CONECT H13 1 CAE CONECT H14 1 CAC CONECT H15 1 NAR CONECT H16 1 NAR END HET D87 34 HETNAM D87 2-butylfuro[2,3-c]quinolin-4-amine FORMUL D87 C15 H16 N2 O1 RESIDUE D88 65 CONECT CAA 4 OAV HAA1 HAA2 HAA3 CONECT O02 2 CAX C01 CONECT CAC 4 CAM NBH HAC1 HAC2 CONECT NAD 1 CAG CONECT CL1 1 CAY CONECT CL2 1 CAI CONECT CAG 2 NAD CBA CONECT CAH 3 NAT CBA HAH CONECT CAI 3 CL2 CAY CAZ CONECT CAJ 3 CAX CBB HAJ CONECT CAK 3 CBD CBF HAK CONECT CAL 3 CBC CBG HAL CONECT CAM 4 CAC CAN HAM1 HAM2 CONECT CAN 4 CAM OAW HAN1 HAN2 CONECT CAO 4 NBI HAO1 HAO2 HAO3 CONECT CAP 4 CAR NBH HAP1 HAP2 CONECT CAQ 4 CAS NBH HAQ1 HAQ2 CONECT CAR 4 CAP NBI HAR1 HAR2 CONECT CAS 4 CAQ NBI HAS1 HAS2 CONECT NAT 2 CAH CBF CONECT NAU 3 CBB CBE HAU CONECT OAV 2 CAA CBC CONECT OAW 2 CAN CBD CONECT CAX 3 O02 CAJ CAY CONECT CAY 3 CL1 CAI CAX CONECT CAZ 3 CAI CBB HAZ CONECT CBA 3 CAG CAH CBE CONECT CBB 3 CAJ NAU CAZ CONECT CBC 3 CAL OAV CBD CONECT CBD 3 CAK OAW CBC CONECT CBE 3 NAU CBA CBG CONECT CBF 3 CAK NAT CBG CONECT CBG 3 CAL CBE CBF CONECT NBH 3 CAC CAP CAQ CONECT NBI 3 CAO CAR CAS CONECT C01 4 O02 H011 H012 H013 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAH 1 CAH CONECT HAZ 1 CAZ CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAU 1 NAU END HET D88 65 HETNAM D88 4-[(3,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3- HETNAM 2 D88 (4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitril HETNAM 3 D88 e FORMUL D88 C26 H29 Cl2 N5 O3 RESIDUE D8G 37 CONECT OAC 1 CAQ CONECT CAQ 3 OAC CAU NAW CONECT CAU 3 CAQ NAV CAR CONECT NAV 3 CAU CAB CAS CONECT CAB 4 NAV HAB HABA HABB CONECT CAS 3 NAV CAJ CAT CONECT CAJ 3 CAS CAN HAJ CONECT CAN 3 CAJ CAA SAM CONECT CAA 4 CAN HAA HAAA HAAB CONECT SAM 2 CAN CAT CONECT CAT 3 CAS SAM CAR CONECT CAR 3 CAU CAT CAI CONECT CAI 3 CAR NAL HAI CONECT NAL 2 CAI NAW CONECT NAW 3 CAQ NAL CAK CONECT CAK 4 NAW CAP HAK HAKA CONECT CAP 3 CAK CAH CAO CONECT CAH 3 CAP CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAO HAG CONECT CAO 3 CAP CAG FAD CONECT FAD 1 CAO CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAJ 1 CAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG END HET D8G 37 HETNAM D8G 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2 HETNAM 2 D8G ',3':4,5]pyrrolo[2,3-d]pyridazin-5-one FORMUL D8G C17 H14 F1 N3 O1 S1 RESIDUE D8I 31 CONECT CAA 4 OAM H1 H2 H3 CONECT OAM 2 CAA CAO CONECT CAO 3 OAM CAH CAG CONECT CAH 3 CAO CAN H4 CONECT CAG 3 CAO CAE H5 CONECT CAE 3 CAG CAF H6 CONECT CAF 3 CAE CAN H7 CONECT CAN 3 CAH CAF CAJ CONECT CAJ 4 CAN NAL H8 H9 CONECT NAL 3 CAJ CAI H10 CONECT CAI 4 NAL CAK H12 H13 CONECT CAK 4 CAI SAP H14 H15 CONECT SAP 4 CAK OAD OAC OAB CONECT OAD 1 SAP CONECT OAC 1 SAP CONECT OAB 2 SAP H11 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAG CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAJ CONECT H9 1 CAJ CONECT H10 1 NAL CONECT H12 1 CAI CONECT H13 1 CAI CONECT H14 1 CAK CONECT H15 1 CAK CONECT H11 1 OAB END HET D8I 31 HETNAM D8I 2-[(3-methoxybenzyl)amino]ethanesulfonic acid FORMUL D8I C10 H15 N1 O4 S1 RESIDUE D8T 21 CONECT OAA 1 CAD CONECT OAB 2 CAF HOAB CONECT OAC 2 CAG HOAC CONECT CAD 3 OAA CAE OAJ CONECT CAE 4 CAD CAF OAK HAE CONECT CAF 4 OAB CAE CAG HAF CONECT CAG 4 OAC CAF CAH HAG CONECT CAH 4 CAG OAI HAH HAHA CONECT OAI 2 CAH HOAI CONECT OAJ 2 CAD HOAJ CONECT OAK 2 CAE HOAK CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HOAI 1 OAI CONECT HOAJ 1 OAJ CONECT HOAK 1 OAK END HET D8T 21 HETNAM D8T D-arabinonic acid FORMUL D8T C5 H10 O6 RESIDUE D8U 1 END HET D8U 1 HETNAM D8U deuterium(1+) FORMUL D8U 1+ RESIDUE D8W 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S1 CONECT S1 4 C6 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C7 HN1 CONECT C7 3 N1 S2 N2 CONECT S2 2 C7 C8 CONECT N2 2 C7 N3 CONECT N3 2 N2 C8 CONECT C8 3 S2 N3 S3 CONECT S3 4 C8 O3 O4 N4 CONECT O3 1 S3 CONECT O4 1 S3 CONECT N4 3 S3 HN4 HN4A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN4A 1 N4 END HET D8W 27 HETNAM D8W 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonami HETNAM 2 D8W de FORMUL D8W C8 H8 N4 O4 S3 RESIDUE D8X 34 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5 CONECT O1P 2 P H1 CONECT O2P 2 P H2 CONECT O5 2 P C5 CONECT C5 4 O5 C4 H3 H4 CONECT C4 4 C5 O4 C3 H5 CONECT O4 2 C4 H6 CONECT C3 4 C4 O3 O3' C2 CONECT O3 2 C3 H7 CONECT O3' 2 C3 H8 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 4 C2 C1' H9 H10 CONECT C1' 4 C1 C2' C22 H11 CONECT C2' 4 C1' H12 H13 H14 CONECT C22 4 C1' H15 H16 H17 CONECT H1 1 O1P CONECT H2 1 O2P CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 O4 CONECT H7 1 O3 CONECT H8 1 O3' CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1' CONECT H12 1 C2' CONECT H13 1 C2' CONECT H14 1 C2' CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C22 END HET D8X 34 HETNAM D8X (2S)-2,3,3-trihydroxy-6-methyl-4-oxoheptyl dihydrogen p HETNAM 2 D8X hosphate FORMUL D8X C8 H17 O8 P1 RESIDUE D8Y 29 CONECT C1 3 N1 C5 H1 CONECT N1 2 C1 C2 CONECT CL1 1 C12 CONECT C2 3 N1 N2 C3 CONECT N2 3 C2 HN2 HN2A CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C1 C4 H5 CONECT C6 4 C3 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 CL1 C11 C13 CONECT C13 3 C8 C12 H13 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 END HET D8Y 29 HETNAM D8Y 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine FORMUL D8Y C13 H13 Cl1 N2 RESIDUE D90 52 CONECT C1 3 N1 C2 C3 CONECT N1 3 C1 C5 HN1 CONECT O1 1 C2 CONECT CL1 1 C9 CONECT C2 3 C1 O1 NP1 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 3 N1 C4 C7 CONECT C6 3 C4 C9 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 CL1 C6 C8 CONECT C10 3 C11 C13 H10 CONECT C11 3 C10 CP2 H11 CONECT C13 3 C10 C15 H13 CONECT C15 3 C13 CP1 H15 CONECT CC1 3 OC1 NP2 CZ1 CONECT OC1 1 CC1 CONECT CP1 3 C15 NP1 CP2 CONECT NP1 3 C2 CP1 HNP1 CONECT CP2 3 C11 CP1 NP2 CONECT NP2 3 CC1 CP2 HNP2 CONECT CZ1 3 CC1 NZ1 SZ1 CONECT NZ1 2 CZ1 CZ6 CONECT SZ1 2 CZ1 CZ2 CONECT CZ2 3 SZ1 CZ3 CZ6 CONECT NZ2 3 CZ3 CZ4 CZ7 CONECT CZ3 4 CZ2 NZ2 HZ3 HZ3A CONECT CZ4 4 NZ2 CZ5 HZ4 HZ4A CONECT CZ5 4 CZ4 CZ6 HZ5 HZ5A CONECT CZ6 3 NZ1 CZ2 CZ5 CONECT CZ7 4 NZ2 HZ7 HZ7A HZ7B CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HNP1 1 NP1 CONECT HNP2 1 NP2 CONECT HZ3 1 CZ3 CONECT HZ3A 1 CZ3 CONECT HZ4 1 CZ4 CONECT HZ4A 1 CZ4 CONECT HZ5 1 CZ5 CONECT HZ5A 1 CZ5 CONECT HZ7 1 CZ7 CONECT HZ7A 1 CZ7 CONECT HZ7B 1 CZ7 END HET D90 52 HETNAM D90 N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5 HETNAM 2 D90 -methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine- HETNAM 3 D90 2-carboxamide FORMUL D90 C23 H20 Cl1 N5 O2 S1 RESIDUE D91 64 CONECT C18 4 C19 N17 C7 H18 CONECT C19 4 C18 N12 H191 H192 CONECT N17 3 C18 C16 C20 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C16 N12 H151 H152 CONECT N12 3 C19 C15 S11 CONECT S11 4 N12 O13 O14 C8 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C8 3 S11 C9 N7 CONECT C9 3 C8 C4 H9 CONECT C4 3 C9 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL C1 CONECT CL 1 C6 CONECT C3 3 C4 N7 C2 CONECT N7 3 C8 C3 HN7 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT C20 3 N17 O22 C21 CONECT O22 1 C20 CONECT C21 3 C20 N23 N27 CONECT N23 2 C21 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C24 C26 C28 CONECT C26 3 C25 N27 H26 CONECT N27 2 C21 C26 CONECT C28 3 C25 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 2 C30 C32 CONECT C32 3 N31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C7 4 C18 C10 H71 H72 CONECT C10 4 C7 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H9 1 C9 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET D91 64 HETSYN D91 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[ HETSYN 2 D91 [5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE HETNAM D91 5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDIN-4-YLPYRIMIDIN-2-Y HETNAM 2 D91 L)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE FORMUL D91 C26 H27 Cl1 N6 O3 S1 RESIDUE D92 58 CONECT CL1 1 C16 CONECT C16 3 CL1 C17 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C12 H18 CONECT C12 3 C18 N11 C13 CONECT N11 3 C12 C10 HN11 CONECT C15 3 C16 C13 H15 CONECT C13 3 C12 C15 C14 CONECT C14 3 C13 C10 H14 CONECT C10 3 N11 C14 C9 CONECT C9 3 C10 O19 N7 CONECT O19 1 C9 CONECT N7 3 C9 C1 HN7 CONECT C1 4 N7 C6 C2 H1 CONECT C6 4 C1 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C1 C3 N8 H2 CONECT N8 3 C2 C20 HN8 CONECT C20 3 N8 O31 C21 CONECT O31 1 C20 CONECT C21 3 C20 S25 N22 CONECT S25 2 C21 C24 CONECT C24 3 S25 C26 C23 CONECT C26 4 C24 N27 H261 H262 CONECT N27 3 C26 C30 C28 CONECT C30 4 N27 H301 H302 H303 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 C23 H291 H292 CONECT C23 3 C24 C29 N22 CONECT N22 2 C21 C23 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN11 1 N11 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HN7 1 N7 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET D92 58 HETSYN D92 (-)-CIS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL HETSYN 2 D92 -4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL HETSYN 3 D92 ]-1,2-CYCLOHEXANEDIAMINE HETNAM D92 N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEX HETNAM 2 D92 YL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE- HETNAM 3 D92 2-CARBOXAMIDE FORMUL D92 C23 H26 Cl1 N5 O2 S1 RESIDUE D93 58 CONECT CL1 1 C16 CONECT C16 3 CL1 C17 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C12 H18 CONECT C12 3 C18 N11 C13 CONECT N11 3 C12 C10 HN11 CONECT C15 3 C16 C13 H15 CONECT C13 3 C12 C15 C14 CONECT C14 3 C13 C10 H14 CONECT C10 3 N11 C14 C9 CONECT C9 3 C10 O19 N7 CONECT O19 1 C9 CONECT N7 3 C9 C1 HN7 CONECT C1 4 N7 C6 C2 H1 CONECT C6 4 C1 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C1 C3 N8 H2 CONECT N8 3 C2 C20 HN8 CONECT C20 3 N8 O31 C21 CONECT O31 1 C20 CONECT C21 3 C20 S25 N22 CONECT S25 2 C21 C24 CONECT C24 3 S25 C26 C23 CONECT C26 4 C24 N27 H261 H262 CONECT N27 3 C26 C30 C28 CONECT C30 4 N27 H301 H302 H303 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 C23 H291 H292 CONECT C23 3 C24 C29 N22 CONECT N22 2 C21 C23 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN11 1 N11 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HN7 1 N7 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET D93 58 HETSYN D93 TRANS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL-4 HETSYN 2 D93 ,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]- HETSYN 3 D93 1,2-CYCLOHEXANEDIAMINE HETNAM D93 N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEX HETNAM 2 D93 YL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE- HETNAM 3 D93 2-CARBOXAMIDE FORMUL D93 C23 H26 Cl1 N5 O2 S1 RESIDUE D94 68 CONECT N5 3 C3 HN5 HN5A CONECT C3 3 N5 C4 N1 CONECT C4 3 C3 N2 C6 CONECT N2 3 C4 C2 C5 CONECT C2 3 N2 C1 H2 CONECT C1 3 C2 N1 H1 CONECT N1 2 C3 C1 CONECT C5 3 N2 C22 N3 CONECT C22 4 C5 C23 C25 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 N6 C25 H24 CONECT N6 3 C24 C26 C29 CONECT C26 4 N6 C27 H26 H26A CONECT C27 4 C26 N7 H27 H27A CONECT N7 3 C27 C30 C28 CONECT C30 4 N7 H30 H30A H30B CONECT C28 4 N7 C29 H28 H28A CONECT C29 4 N6 C28 H29 H29A CONECT C25 4 C22 C24 H25 H25A CONECT N3 2 C5 C6 CONECT C6 3 C4 N3 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C12 H8 CONECT C12 3 C8 C11 N4 CONECT C11 3 C12 C9 C15 CONECT C9 3 C11 C10 H9 CONECT C10 3 C7 C9 H10 CONECT N4 2 C12 C13 CONECT C13 3 N4 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C11 C14 H15 CONECT C16 3 C13 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET D94 68 HETNAM D94 3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-pheny HETNAM 2 D94 lquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine FORMUL D94 C30 H31 N7 RESIDUE D98 46 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 OAE CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C25 CONECT C7 3 C3 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C10 N14 N17 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C16 C19 CONECT C16 3 C15 N17 C18 CONECT N17 2 C13 C16 CONECT C18 3 C16 C21 H18 CONECT C19 3 C15 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 C22 CONECT C22 3 C21 N24 N23 CONECT N24 3 C22 H241 H242 CONECT N23 2 C22 H23 CONECT C25 3 C6 N26 N27 CONECT N26 2 C25 H26 CONECT N27 3 C25 H271 H272 CONECT OAE 2 C2 HAE CONECT H1 1 C1 CONECT HAE 1 OAE CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 N14 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H23 1 N23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H26 1 N26 CONECT H271 1 N27 CONECT H272 1 N27 END HET D98 46 HETNAM D98 2-(4'-CARBAMIMIDOYL-2'-HYDROXYBIPHENYL-4-YL)-1H-BENZIMI HETNAM 2 D98 DAZOLE-5-CARBOXIMIDAMIDE FORMUL D98 C21 H18 N6 O1 RESIDUE D99 71 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 C14 C24 CONECT O1 2 C7 HO1 CONECT CL1 1 C9 CONECT C2 3 C1 C3 H2 CONECT N2 3 C17 C18 C22 CONECT O2 1 C14 CONECT CL2 1 C4 CONECT C3 3 C2 C4 H3 CONECT O3 1 C17 CONECT C4 3 CL2 C3 C5 CONECT O4 1 C23 CONECT C5 3 C4 C6 H5 CONECT O5 2 C23 HO5 CONECT C6 3 C1 C5 C7 CONECT C7 4 O1 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 CL1 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 N1 O2 C15 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 N2 O3 C16 CONECT C18 4 N2 C19 H18 H18A CONECT C19 4 C18 C20 C23 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 N2 C21 H22 H22A CONECT C23 3 O4 O5 C19 CONECT C24 4 N1 C25 H24 H24A CONECT C25 4 C24 C26 C27 C28 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 C25 H28 H28A H28B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO5 1 O5 END HET D99 71 HETNAM D99 (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)me HETNAM 2 D99 thyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}pi HETNAM 3 D99 peridine-3-carboxylic acid FORMUL D99 C28 H34 Cl2 N2 O5 RESIDUE D9A 73 CONECT C1 3 C2 C7 C11 CONECT CL1 1 C10 CONECT C2 3 C1 N3 C8 CONECT N3 3 C2 C4 C23 CONECT C4 3 N3 C5 O22 CONECT C5 4 C4 O6 C28 H5 CONECT O6 2 C5 C7 CONECT C7 4 C1 O6 C12 H7 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 CL1 C9 C11 CONECT C11 3 C1 C10 H11 CONECT C12 3 C7 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O18 CONECT C17 3 C12 C16 O20 CONECT O18 2 C16 C19 CONECT C19 4 O18 H19 H19A H19B CONECT O20 2 C17 C21 CONECT C21 4 O20 H21 H21A H21B CONECT O22 1 C4 CONECT C23 4 N3 C24 H23 H23A CONECT C24 4 C23 C25 C26 C27 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C24 H26 H26A H26B CONECT C27 4 C24 H27 H27A H27B CONECT C28 4 C5 C29 H28 H28A CONECT C29 3 C28 N30 O36 CONECT N30 3 C29 C31 HN30 CONECT C31 4 N30 C32 C38 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 3 C32 O34 O35 CONECT O34 2 C33 H34 CONECT O35 1 C33 CONECT O36 1 C29 CONECT C38 3 C31 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 H40 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN30 1 N30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H34 1 O34 CONECT H40 1 O40 END HET D9A 73 HETNAM D9A N-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dim HETNAM 2 D9A ethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin- HETNAM 3 D9A 3-yl]acetyl}-L-aspartic acid FORMUL D9A C28 H33 Cl1 N2 O9 RESIDUE D9G 52 CONECT CAC 4 CAD HAC1 HAC2 HAC3 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM NAO HAN1 HAN2 CONECT NAO 4 CAN CAS CAA CAP CONECT CAS 4 NAO HAS1 HAS2 HAS3 CONECT CAA 4 NAO HAA1 HAA2 HAA3 CONECT CAP 4 NAO CAQ HAP1 HAP2 CONECT CAQ 3 CAP OAB OAR CONECT OAB 1 CAQ CONECT OAR 1 CAQ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAP1 1 CAP CONECT HAP2 1 CAP END HET D9G 52 HETNAM D9G N-DODECYL-N,N-DIMETHYLGLYCINATE FORMUL D9G C16 H33 N1 O2 RESIDUE D9H 35 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 N9 N14 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 N12 CONECT N11 3 C10 C15 HN11 CONECT N12 2 C10 C13 CONECT C13 3 N12 CL13 N14 CONECT CL13 1 C13 CONECT N14 2 C8 C13 CONECT C15 4 N11 C16 H15 H15A CONECT C16 4 C15 O17 H16 H16A CONECT O17 2 C16 HO17 CONECT HN1 1 N1 CONECT HN11 1 N11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN7 1 N7 CONECT HO17 1 O17 CONECT HN1A 1 N1 END HET D9H 35 HETNAM D9H 4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2- HETNAM 2 D9H yl}amino)benzenesulfonamide FORMUL D9H C11 H13 Cl1 N6 O3 S1 RESIDUE D9Z 22 CONECT O2 1 S1 CONECT S1 4 O2 O1 N3 C8 CONECT O1 1 S1 CONECT N3 3 S1 HN3 HN3A CONECT C8 3 S1 S2 N2 CONECT S2 2 C8 C7 CONECT N2 2 C8 N1 CONECT N1 2 N2 C7 CONECT C7 3 S2 N1 C1 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT CL1 1 C2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET D9Z 22 HETNAM D9Z 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide FORMUL D9Z C8 H6 Cl1 N3 O2 S2 RESIDUE DA 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET DA 36 HETNAM DA 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL DA C10 H14 N5 O6 P1 RESIDUE DA1 15 CONECT N1 2 C7 C4 CONECT C7 3 N1 N2 C2 CONECT N2 3 C7 HN21 HN22 CONECT C2 3 C7 C3 H2 CONECT C3 3 C2 C5 H3 CONECT C5 3 C3 N3 C4 CONECT N3 3 C5 HN31 HN32 CONECT C4 3 N1 C5 H4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H4 1 C4 END HET DA1 15 HETNAM DA1 PYRIDINE-2,5-DIAMINE FORMUL DA1 C5 H7 N3 RESIDUE DA2 32 CONECT C1 4 NH1 HC11 HC12 HC13 CONECT C2 4 NH1 HC21 HC22 HC23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ HNH2 CONECT NH1 3 C1 C2 CZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC23 1 C2 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HNE 1 NE CONECT HNH2 1 NH2 CONECT HXT 1 OXT END HET DA2 32 HETSYN DA2 ADMA HETNAM DA2 NG,NG-DIMETHYL-L-ARGININE FORMUL DA2 C8 H18 N4 O2 RESIDUE DA3 24 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C1 C3 H2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 N2 C4 CONECT O4 1 C7 CONECT N2 2 O3 C6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 O3 C3 C5 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 N2 C5 C7 CONECT C7 3 O4 C6 O5 CONECT O5 2 C7 HO5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO5 1 O5 END HET DA3 24 HETNAM DA3 (2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL)PROPAN HETNAM 2 DA3 OIC ACID FORMUL DA3 C7 H10 N2 O5 RESIDUE DA4 19 CONECT N1 3 S2 HN1 HN1A CONECT S2 4 N1 O3 O4 C5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C5 3 S2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 2 C7 C12 CONECT C12 2 C11 H12 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 END HET DA4 19 HETNAM DA4 3-ethynylbenzenesulfonamide FORMUL DA4 C8 H7 N1 O2 S1 RESIDUE DA5 45 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C5 3 C6 C14 BR CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 N9 C11 C13 CONECT N9 4 C9 HN91 HN92 HN93 CONECT N10 3 C12 C14 H10 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT BR 1 C5 CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HND1 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 3 CD3 CD7 CD8 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN93 1 N9 CONECT H10 1 N10 CONECT HND1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET DA5 45 HETSYN DA5 5BR20686 HETNAM DA5 5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOX HETNAM 2 DA5 AMIDE FORMUL DA5 C18 H21 Br1 N4 O1 2+ RESIDUE DA6 45 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 BR CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 N9 C11 C13 CONECT N9 4 C9 HN91 HN92 HN93 CONECT N10 3 C12 C14 H10 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT BR 1 C6 CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HND1 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 3 CD3 CD7 CD8 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN93 1 N9 CONECT H10 1 N10 CONECT HND1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET DA6 45 HETSYN DA6 6BR20686 HETNAM DA6 6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOX HETNAM 2 DA6 AMIDE FORMUL DA6 C18 H21 Br1 N4 O1 2+ RESIDUE DA7 43 CONECT C8 3 C7 C13 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 F C14 CONECT F 1 C5 CONECT N10 2 C14 C12 CONECT C4 3 C3 C12 C15 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C11 H1 CONECT C13 3 C8 C14 C9 CONECT C14 3 C5 N10 C13 CONECT C12 3 N10 C4 C11 CONECT C11 3 C1 C12 C9 CONECT C9 3 C13 C11 N9 CONECT N9 3 C9 HN91 HN92 CONECT C15 3 C4 O15 N16 CONECT O15 1 C15 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 C21 CONECT C20 4 N19 H201 H202 H203 CONECT C21 4 N19 H211 H212 H213 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET DA7 43 HETNAM DA7 5-FLUORO-9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-C HETNAM 2 DA7 ARBOXAMIDE FORMUL DA7 C18 H19 F1 N4 O1 RESIDUE DA8 67 CONECT C16 4 C15 H16 C19 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 O1 H11 H11A CONECT O1 2 C11 C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 C1F CONECT C1F 4 O2 O5F C2F H1F CONECT O5F 2 C1F C5F CONECT C5F 4 O5F C6F C4F H5F CONECT C6F 4 C5F H6F H6FA H6FB CONECT C4F 4 C5F O4F C3F H4F CONECT O4F 2 C4F HO4F CONECT C3F 4 C4F O3F C2F H3F CONECT O3F 2 C3F HO3F CONECT C2F 4 C1F C3F O2F H2F CONECT O2F 2 C2F HO2F CONECT H16 1 C16 CONECT C19 4 C16 H34 C20 H35 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H1F 1 C1F CONECT H5F 1 C5F CONECT H6F 1 C6F CONECT H6FA 1 C6F CONECT H6FB 1 C6F CONECT H4F 1 C4F CONECT HO4F 1 O4F CONECT H3F 1 C3F CONECT HO3F 1 O3F CONECT H2F 1 C2F CONECT HO2F 1 O2F CONECT H34 1 C19 CONECT C20 4 C19 H36 H37 H38 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C20 END HET DA8 67 HETSYN DA8 Alpha-L-Fucp-(1,2)-Beta-D-3-deoxy-Galp-O(CH2)7CH3 HETNAM DA8 octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-be HETNAM 2 DA8 ta-D-xylo-hexopyranoside FORMUL DA8 C20 H38 O9 RESIDUE DA9 18 CONECT N1 2 N2 N10 CONECT N2 2 N1 C3 CONECT C3 4 N2 C4 H3 H3A CONECT C4 3 C3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 HN6 CONECT C7 4 N6 C8 H7 H7A CONECT C8 4 C7 S9 H8 H8A CONECT S9 2 C8 HS9 CONECT N10 1 N1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HS9 1 S9 END HET DA9 18 HETNAM DA9 2-azido-N-(2-sulfanylethyl)ethanamide FORMUL DA9 C4 H8 N4 O1 S1 RESIDUE DAA 39 CONECT CA 4 C CB HCA1 HCA2 CONECT C 3 CA OI1 OI2 CONECT OI1 1 C CONECT OI2 2 C HI2 CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG CE HCD1 HCD2 CONECT CE 4 CD CZ HCE1 HCE2 CONECT CZ 4 CE CH N1 HCZ CONECT CH 4 CZ CS N2 HCH CONECT CS 4 CH HCS1 HCS2 HCS3 CONECT N1 3 CZ CN1 HN1 CONECT CN1 3 N1 O11 O12 CONECT O11 2 CN1 AL CONECT O12 1 CN1 CONECT N2 3 CH HN21 HN22 CONECT AL 4 O11 F1 F2 F3 CONECT F1 1 AL CONECT F2 1 AL CONECT F3 1 AL CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HI2 1 OI2 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HCZ 1 CZ CONECT HCH 1 CH CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET DAA 39 HETNAM DAA 8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM FLUO HETNAM 2 DAA RIDE FORMUL DAA C10 H19 Al1 F3 N2 O4 1- RESIDUE DAB 18 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB ND HG2 HG3 CONECT ND 3 CG HD1 HD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 ND CONECT HD2 1 ND CONECT HXT 1 OXT END HET DAB 18 HETNAM DAB 2,4-DIAMINOBUTYRIC ACID FORMUL DAB C4 H10 N2 O2 RESIDUE DAC 43 CONECT C1 3 O1 C2 S CONECT O1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT S 2 C1 C1' CONECT C1' 4 S C2' H1'1 H1'2 CONECT C2' 4 C1' N3' H2'1 H2'2 CONECT N3' 3 C2' C4' HN' CONECT C4' 3 N3' O4' C5' CONECT O4' 1 C4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN' 1 N3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET DAC 43 HETNAM DAC 2-DECENOYL N-ACETYL CYSTEAMINE FORMUL DAC C14 H25 N1 O2 S1 RESIDUE DAD 45 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET DAD 45 HETNAM DAD 2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE FORMUL DAD C10 H16 N5 O11 P3 RESIDUE DAE 38 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 HNA1 CONECT CA2 4 NA3 CA1 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 N4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 N2 CONECT N4 3 C4 O4A O4B CONECT O4A 1 N4 CONECT O4B 1 N4 CONECT N2 3 C2 O2A O2B CONECT O2A 1 N2 CONECT O2B 1 N2 CONECT HOB2 1 OB2 CONECT HOA2 1 OA1 CONECT HNA1 1 NA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 END HET DAE 38 HETNAM DAE O,P-DINITROPHENYL AMINOETHYLDIPHOSPHATE-BERYLLIUM TRIFL HETNAM 2 DAE UORIDE FORMUL DAE C8 H10 Be1 F3 N3 O11 P2 1- RESIDUE DAF 39 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C5 H4 CONECT N4 3 C4 C1H HN4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C1 C5 CONECT C6 3 C5 H6 H6A CONECT C1H 4 N4 C2H C6H H1H CONECT C2H 4 C1H O2H C3H H2H CONECT O2H 2 C2H HO2H CONECT C3H 4 C2H O3H C4H H3H CONECT O3H 2 C3H HO3H CONECT C4H 3 C3H O4H C5H CONECT O4H 1 C4H CONECT C5H 3 C4H C6H C7H CONECT C6H 3 C1H C5H H6H CONECT C7H 3 C5H O7H H7H CONECT O7H 1 C7H CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1H 1 C1H CONECT H2H 1 C2H CONECT HO2H 1 O2H CONECT H3H 1 C3H CONECT HO3H 1 O3H CONECT H6H 1 C6H CONECT H7H 1 C7H END HET DAF 39 HETNAM DAF 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxo HETNAM 2 DAF cyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranos HETNAM 3 DAF e FORMUL DAF C13 H17 N1 O8 RESIDUE DAG 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT N4 3 C4 HN41 HN42 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET DAG 24 HETNAM DAG 4,6-DIDEOXY-4-AMINO-BETA-D-GLUCOPYRANOSIDE FORMUL DAG C6 H13 N1 O4 RESIDUE DAH 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ OE2 CONECT CZ 3 CE1 CE2 OZ CONECT OE2 2 CE2 HE2 CONECT OZ 2 CZ HZ CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 OE2 CONECT HZ 1 OZ CONECT HXT 1 OXT END HET DAH 25 HETSYN DAH L-DOPA HETNAM DAH 3,4-DIHYDROXYPHENYLALANINE FORMUL DAH C9 H11 N1 O4 RESIDUE DAI 53 CONECT O23 1 C24 CONECT C24 3 O23 C28 N25 CONECT C28 4 C24 C13 C27 H28 CONECT C13 4 C28 C15 C12 H13 CONECT C15 3 C13 C16 C14 CONECT C16 3 C15 C17 C10 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C14 H19 CONECT C14 3 C15 C19 H14 CONECT C12 3 C13 C11 C6 CONECT C11 3 C12 C9 C10 CONECT C9 3 C11 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C12 C7 H6 CONECT C27 4 C28 C10 C26 H27 CONECT C10 4 C16 C11 C27 C5 CONECT C5 4 C10 O4 H51 H52 CONECT O4 2 C5 HO4 CONECT C26 3 C27 O22 N25 CONECT O22 1 C26 CONECT N25 3 C24 C26 C21 CONECT C21 4 N25 C20 H211 H212 CONECT C20 4 C21 C3 H201 H202 CONECT C3 4 C20 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13A CONECT H28 1 C28 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H27 1 C27 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO4 1 O4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 END HET DAI 53 HETSYN DAI (11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-A HETSYN 2 DAI ZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE HETNAM DAI (3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A-TETRAHYDRO HETNAM 2 DAI -4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1,3(2H)-DIONE FORMUL DAI C24 H25 N1 O3 RESIDUE DAJ 34 CONECT C1 4 C2 C4 H11 H12 CONECT C2 4 C1 N1 C3 H2 CONECT N1 4 C2 HN1 HN2 HN3 CONECT C3 4 C2 N2 H31 H32 CONECT N2 3 C3 C4 C12 CONECT C4 3 C1 N2 C9 CONECT C12 3 N2 C11 C5 CONECT C11 3 C12 C8 C9 CONECT O1 1 C5 CONECT C5 3 C12 O1 C6 CONECT C6 3 C5 C13 C7 CONECT C13 4 C6 H131 H132 H133 CONECT C7 3 C6 N3 C8 CONECT N3 3 C7 HN4 HN5 CONECT O2 1 C8 CONECT C8 3 C11 C7 O2 CONECT C9 3 C4 C11 C10 CONECT C10 4 C9 H101 H102 H103 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT HN3 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN4 1 N3 CONECT HN5 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET DAJ 34 HETNAM DAJ DECARBAMOYL-2,7-DIAMINOMITOSENE FORMUL DAJ C13 H16 N3 O2 1+ RESIDUE DAK 108 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H22A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H81 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1'1 CONECT C2' 4 C1' O2' C3' H2'1 CONECT O2' 2 C2' HO21 CONECT C3' 4 C2' O3' C4' H3'1 CONECT O3' 2 C3' P3 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT C4' 4 C3' O4' C5' H4'1 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CP9 CONECT CP8 4 CP9 CPA CPB CP7 CONECT CP9 4 O7 CP8 HP91 HP92 CONECT CPA 4 CP8 HPA1 HPA2 HPA3 CONECT CPB 4 CP8 HPB1 HPB2 HPB3 CONECT CP7 4 CP8 OP3 CP6 HP71 CONECT OP3 2 CP7 HO31 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN21 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN11 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CD1 CONECT CD7 3 CD6 CD8 ND1 CONECT CD6 3 CD7 CD5 HD61 CONECT CD5 3 CD6 CD4 HD51 CONECT CD4 3 CD5 CD9 CD3 CONECT CD9 3 CD4 CD8 HD91 CONECT CD8 3 CD7 CD9 HD81 CONECT ND1 3 CD7 CDA CDB CONECT CDA 4 ND1 HDA1 HDA2 HDA3 CONECT CDB 4 ND1 HDB1 HDB2 HDB3 CONECT CD3 3 CD4 CD2 HD31 CONECT CD2 3 CD3 CD1 HD21 CONECT CD1 3 S CD2 OD1 CONECT OD1 1 CD1 CONECT H22A 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H81 1 C8 CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT HO21 1 O2' CONECT H3'1 1 C3' CONECT H32 1 O32 CONECT H33 1 O33 CONECT H4'1 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HPA1 1 CPA CONECT HPA2 1 CPA CONECT HPA3 1 CPA CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HPB3 1 CPB CONECT HP71 1 CP7 CONECT HO31 1 OP3 CONECT HN21 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HN11 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HD61 1 CD6 CONECT HD51 1 CD5 CONECT HD91 1 CD9 CONECT HD81 1 CD8 CONECT HDA1 1 CDA CONECT HDA2 1 CDA CONECT HDA3 1 CDA CONECT HDB1 1 CDB CONECT HDB2 1 CDB CONECT HDB3 1 CDB CONECT HD31 1 CD3 CONECT HD21 1 CD2 END HET DAK 108 HETNAM DAK 4-(N,N-DIMETHYLAMINO)CINNAMOYL-COA FORMUL DAK C32 H47 N8 O17 P3 S1 RESIDUE DAL 13 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET DAL 13 HETNAM DAL D-ALANINE FORMUL DAL C3 H7 N1 O2 RESIDUE DAM 14 CONECT N 3 CM CA H CONECT CM 4 N HM1 HM2 HM3 CONECT CA 3 N CB C CONECT CB 3 CA HB1 HB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OXT END HET DAM 14 HETNAM DAM N-METHYL-ALPHA-BETA-DEHYDROALANINE FORMUL DAM C4 H7 N1 O2 RESIDUE DAN 37 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET DAN 37 HETNAM DAN 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID FORMUL DAN C11 H17 N1 O8 RESIDUE DAO 38 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET DAO 38 HETNAM DAO LAURIC ACID FORMUL DAO C12 H24 O2 RESIDUE DAP 36 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 C1' CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 3 C6 N2 N3 CONECT N2 2 C10 HN2 CONECT N3 3 C10 HN31 HN32 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C11 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C11 3 C4' N4 N5 CONECT N4 2 C11 HN4 CONECT N5 3 C11 HN51 HN52 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET DAP 36 HETNAM DAP 6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE FORMUL DAP C16 H15 N5 RESIDUE DAQ 41 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 C1 CA3 HNA1 CONECT CA2 4 CA1 CA3 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 N4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 N2 CONECT N4 3 C4 O4A O4B CONECT O4A 1 N4 CONECT O4B 1 N4 CONECT N2 3 C2 O2A O2B CONECT O2A 1 N2 CONECT O2B 1 N2 CONECT CA3 4 NA3 CA2 HA31 HA32 CONECT HOB2 1 OB2 CONECT HOA2 1 OA1 CONECT HNA1 1 NA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 END HET DAQ 41 HETNAM DAQ O,P-DINITROPHENYL AMINOPROPYLDIPHOSPHATE BERYLLIUM TRIF HETNAM 2 DAQ LUORIDE FORMUL DAQ C9 H12 Be1 F3 N3 O11 P2 RESIDUE DAR 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET DAR 27 HETNAM DAR D-ARGININE FORMUL DAR C6 H15 N4 O2 1+ RESIDUE DAS 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET DAS 16 HETNAM DAS D-ASPARTIC ACID FORMUL DAS C4 H7 N1 O4 RESIDUE DAT 41 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET DAT 41 HETSYN DAT DADP HETNAM DAT 2'-DEOXYADENOSINE-5'-DIPHOSPHATE FORMUL DAT C10 H15 N5 O9 P2 RESIDUE DAU 62 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 HC61 HC62 CONECT C5 4 C6 O5 C4 HC5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 HC4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 HC3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 HC2 CONECT O2 2 C2 HO2 CONECT C1 4 O5 C2 O1 HC1 CONECT O1 2 C1 P2 CONECT P2 4 O1 O3P O4P OPP CONECT O3P 1 P2 CONECT O4P 2 P2 H4PO CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2PO CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' HC51 HC52 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3'C CONECT O3' 2 C3' H3'O CONECT C2' 4 C3' C1' HC21 HC22 CONECT C1' 4 O4' C2' N11 H1'C CONECT N11 3 C1' C61 C21 CONECT C61 3 N11 C51 H61C CONECT C51 3 C61 C5A C41 CONECT C5A 4 C51 H5A1 H5A2 H5A3 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H31N CONECT C41 3 C51 N31 O41 CONECT O41 1 C41 CONECT HO6 1 O6 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC1 1 C1 CONECT H4PO 1 O4P CONECT H2PO 1 O2P CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT H4'C 1 C4' CONECT H3'C 1 C3' CONECT H3'O 1 O3' CONECT HC21 1 C2' CONECT HC22 1 C2' CONECT H1'C 1 C1' CONECT H61C 1 C61 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H31N 1 N31 END HET DAU 62 HETNAM DAU 2'DEOXY-THYMIDINE-5'-DIPHOSPHO-ALPHA-D-GLUCOSE FORMUL DAU C16 H26 N2 O16 P2 RESIDUE DAV 20 CONECT OT1 2 C HOT1 CONECT OT2 1 C CONECT CB 4 CG CA HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 4 CD HT1 HT2 HT3 CONECT C 3 OT1 OT2 CA CONECT CA 4 CB C HCA1 HCA2 CONECT HOT1 1 OT1 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HT1 1 NE CONECT HT2 1 NE CONECT HT3 1 NE CONECT HCA1 1 CA CONECT HCA2 1 CA END HET DAV 20 HETNAM DAV DELTA-AMINO VALERIC ACID FORMUL DAV C5 H12 N1 O2 1+ RESIDUE DAW 57 CONECT N1 3 S1 HN1 HN1A CONECT N3 2 C16 N4 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 3 C4 O3 N2 CONECT C8 4 C15 N2 C9 H8 CONECT C10 3 C9 C11 H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C8 C16 N5 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 C6 S1 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C9 3 C8 C10 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C9 H14 CONECT C16 3 N3 C15 H16 CONECT N4 2 N3 N5 CONECT N5 3 C15 N4 C17 CONECT C17 4 N5 C18 H17 H17A CONECT C20 4 C21 C19 H20 H20A CONECT C21 4 C20 S2 H21 H21A CONECT C18 3 C17 O4 N6 CONECT O4 1 C18 CONECT N6 3 C18 C19 HN6 CONECT C19 4 C20 N6 H19 H19A CONECT S2 2 C21 HS2 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN6 1 N6 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HS2 1 S2 END HET DAW 57 HETNAM DAW N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1 HETNAM 2 DAW ,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide FORMUL DAW C21 H24 N6 O4 S2 RESIDUE DAX 45 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 CD1 CONECT C5 3 C6 C14 BR CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 H8 CONECT C9 3 N9 C11 C13 CONECT N9 3 C9 H91 H92 CONECT N10 3 C12 C14 H10 CONECT C11 3 C1 C9 C12 CONECT C12 3 C4 N10 C11 CONECT C13 3 C8 C9 C14 CONECT C14 3 C5 N10 C13 CONECT CD1 3 C4 OD1 ND1 CONECT OD1 1 CD1 CONECT ND1 3 CD1 CD2 HD1 CONECT BR 1 C5 CONECT CD2 4 ND1 CD3 HD21 HD22 CONECT CD3 4 CD2 ND2 HD31 HD32 CONECT ND2 4 CD3 CD7 CD8 HD2 CONECT CD7 4 ND2 HD71 HD72 HD73 CONECT CD8 4 ND2 HD81 HD82 HD83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 N9 CONECT H92 1 N9 CONECT H10 1 N10 CONECT HD1 1 ND1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD2 1 ND2 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 CONECT HD81 1 CD8 CONECT HD82 1 CD8 CONECT HD83 1 CD8 END HET DAX 45 HETNAM DAX 5-BROMO-N[2-(DIMETHYLAMINO)ETHYL]-9-AMINOACRIDINE-4-CAR HETNAM 2 DAX BOXAMIDE FORMUL DAX C18 H21 Br1 N4 O1 2+ RESIDUE DAY 72 CONECT C1 4 C2 C10 H1 H1A CONECT O1 2 C11 HO1 CONECT C2 3 C1 C3 C22 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 C28 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 O1 C9 C12 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 C30 H16 CONECT C17 4 C13 C16 C20 O2 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT C20 3 C17 C21 O3 CONECT C21 4 C20 O4 H21 H21A CONECT N1 3 C3 N2 C24 CONECT O2 2 C17 HO2 CONECT O3 1 C20 CONECT O4 2 C21 HO4 CONECT C22 3 C2 N2 H22 CONECT N2 2 N1 C22 CONECT C23 3 C24 C25 H23 CONECT C24 3 N1 C23 C27 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C29 H26 CONECT C27 3 C24 C29 H27 CONECT C29 3 C26 C27 H29 CONECT C28 4 C6 H28 H28A H28B CONECT C30 4 C16 H30 H30A H30B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H1A 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET DAY 72 HETSYN DAY Deacylcortivazol; 11beta,17,21-Trihydroxy-6,16alpha-dim HETSYN 2 DAY ethyl-2'-phenyl-2'H-pregna-2,4,6-trieno(3,2-c)pyrazol-2 HETSYN 3 DAY 0-one; 2'H-Pregna-2,4,6-trieno(3,2-c)pyrazol-20-one, 11 HETSYN 4 DAY ,17,21-trihydroxy-6,16-dimethyl-2'-phenyl-(11beta,16alp HETSYN 5 DAY ha)-(9CI); 6,16A-DIMETHYLPREGNA-4,6-DIENE-11B,17A,21-TR HETSYN 6 DAY IOL-20-ONE-2'-PHENYL-(3,2-C)- PYRAZO HETNAM DAY 1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2, HETNAM 2 DAY 5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b HETNAM 3 DAY ,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]inda HETNAM 4 DAY zol-1-yl]-2-hydroxyethanone FORMUL DAY C30 H36 N2 O4 RESIDUE DAZ 7 CONECT ZN 2 N1 N2 CONECT N1 3 ZN H11 H12 CONECT N2 3 ZN H21 H22 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET DAZ 7 HETNAM DAZ diaminozinc FORMUL DAZ H4 N2 Zn1 RESIDUE DB0 38 CONECT CAL 3 CAM CAS CAG CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAU HAN CONECT CAU 3 CAN CAT HAU CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAL CAT OAR CONECT OAR 2 CAS CAQ CONECT CAQ 3 OAR CAP CAJ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAP CAH HAO CONECT CAH 3 CAO CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAQ CAI CAK CONECT CAK 3 CAJ CAG HAK CONECT CAG 3 CAL CAK CAF CONECT CAF 4 CAG NAB HAF1 HAF2 CONECT NAB 3 CAF CAA CAC CONECT CAA 4 NAB HAA1 HAA2 HAA3 CONECT CAC 4 NAB CAD HAC1 HAC2 CONECT CAD 2 CAC CAE CONECT CAE 2 CAD HAE CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE 1 CAE END HET DB0 38 HETNAM DB0 N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YN HETNAM 2 DB0 YLAMINE FORMUL DB0 C19 H17 N1 O1 RESIDUE DB1 18 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT O7 1 C19 CONECT N1 3 C19 HN11 HN12 CONECT C1 3 O1 C4 C16 CONECT C4 3 O4 C1 C7 CONECT C7 3 C4 C10 H7 CONECT C10 3 C7 C13 H10 CONECT C13 3 C10 C16 H13 CONECT C16 3 C1 C13 C19 CONECT C19 3 O7 N1 C16 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 END HET DB1 18 HETSYN DB1 TRENCAM-3,2-HOPO HETNAM DB1 2,3-DIHYDROXYBENZAMIDE FORMUL DB1 C7 H7 N1 O3 RESIDUE DB3 137 CONECT C1 4 C2 O1A H1 H1A CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAA HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C1A 4 O1A C2A O6A H1AA CONECT O1A 2 C1 C1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT O5A 2 C6A HO5A CONECT C5M 4 C4A C6A O6A H5M CONECT C6A 4 O5A C5M H6AA H6AB CONECT O6A 2 C1A C5M CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS HAT HATA HATB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1AA 1 C1A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT HO5A 1 O5A CONECT H5M 1 C5M CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT END HET DB3 137 HETNAM DB3 (11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy) HETNAM 2 DB3 -3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide FORMUL DB3 C44 H83 N1 O9 RESIDUE DB4 67 CONECT O10 1 C14 CONECT C14 3 O10 C15 O9 CONECT C15 4 C14 C16 H1 H2 CONECT C16 4 C15 C17 H3 H4 CONECT C17 4 C16 H5 H6 H7 CONECT O9 2 C14 C9 CONECT C9 4 O9 C8 H8 H9 CONECT C8 4 C9 O7 C7 H10 CONECT O7 2 C8 C10 CONECT C10 3 O7 O8 C11 CONECT O8 1 C10 CONECT C11 4 C10 C12 H11 H12 CONECT C12 4 C11 C13 H13 H14 CONECT C13 4 C12 H15 H16 H17 CONECT C7 4 C8 O13 H18 H19 CONECT O13 2 C7 P1 CONECT P1 4 O13 O11 O12 O1 CONECT O11 1 P1 CONECT O12 2 P1 H20 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 C6 H21 CONECT C2 4 C1 O2 C3 H22 CONECT O2 2 C2 H23 CONECT C3 4 C2 O3 C4 H24 CONECT O3 2 C3 H25 CONECT C4 4 C3 O4 C5 H26 CONECT O4 2 C4 P4 CONECT P4 4 O4 O43 O42 O41 CONECT O43 2 P4 H27 CONECT O42 1 P4 CONECT O41 2 P4 H28 CONECT C5 4 C4 O5 C6 H29 CONECT O5 2 C5 H30 CONECT C6 4 C1 C5 O6 H31 CONECT O6 2 C6 H32 CONECT H1 1 C15 CONECT H2 1 C15 CONECT H3 1 C16 CONECT H4 1 C16 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C8 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 O12 CONECT H21 1 C1 CONECT H22 1 C2 CONECT H23 1 O2 CONECT H24 1 C3 CONECT H25 1 O3 CONECT H26 1 C4 CONECT H27 1 O43 CONECT H28 1 O41 CONECT H29 1 C5 CONECT H30 1 O5 CONECT H31 1 C6 CONECT H32 1 O6 END HET DB4 67 HETNAM DB4 (2R)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetra HETNAM 2 DB4 hydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}p HETNAM 3 DB4 ropane-1,2-diyl dibutanoate FORMUL DB4 C17 H32 O16 P2 RESIDUE DB6 137 CONECT C1 4 C2 O1A H1 H1A CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAA HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C1A 4 O1A C2A O6A H1AA CONECT O1A 2 C1 C1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT O5A 2 C6A HO5A CONECT C5M 4 C4A C6A O6A H5M CONECT C6A 4 O5A C5M H6AA H6AB CONECT O6A 2 C1A C5M CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS HAT HATA HATB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1AA 1 C1A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT HO5A 1 O5A CONECT H5M 1 C5M CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT END HET DB6 137 HETNAM DB6 (11E,14E)-N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3 HETNAM 2 DB6 ,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide FORMUL DB6 C44 H83 N1 O9 RESIDUE DB7 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT C7 3 C1 O12 O10 CONECT C8 3 C2 O9 O11 CONECT C13 4 C14 O9 H5 H6 CONECT C14 4 C13 C15 H7 H8 CONECT C15 4 C14 C16 H9 H10 CONECT C16 4 C15 H11 H12 H13 CONECT O9 2 C8 C13 CONECT O11 1 C8 CONECT O12 1 C7 CONECT O10 2 C7 C17 CONECT C17 4 O10 C18 H14 H15 CONECT C18 4 C17 C19 H16 H17 CONECT C19 4 C18 C20 H18 H19 CONECT C20 4 C19 H20 H21 H22 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C20 END HET DB7 42 HETSYN DB7 Dibutyl phthalate HETNAM DB7 dibutyl benzene-1,2-dicarboxylate FORMUL DB7 C16 H22 O4 RESIDUE DB8 65 CONECT CAA 4 OAV HAA HAAA HAAB CONECT O02 2 CAX C01 CONECT CAC 4 CAM NBH HAC HACA CONECT NAD 1 CAG CONECT CL1 1 CAY CONECT CL2 1 CAZ CONECT CAG 2 NAD CBA CONECT CAH 3 NAT CBA HAH CONECT CAI 3 CAY CAZ HAI CONECT CAJ 3 CAX CBB HAJ CONECT CAK 3 CBD CBF HAK CONECT CAL 3 CBC CBG HAL CONECT CAM 4 CAC CAN HAM HAMA CONECT CAN 4 CAM OAW HAN HANA CONECT CAO 4 NBI HAO HAOA HAOB CONECT CAP 4 CAR NBH HAP HAPA CONECT CAQ 4 CAS NBH HAQ HAQA CONECT CAR 4 CAP NBI HAR HARA CONECT CAS 4 CAQ NBI HAS HASA CONECT NAT 2 CAH CBF CONECT NAU 3 CBB CBE HNAU CONECT OAV 2 CAA CBC CONECT OAW 2 CAN CBD CONECT CAX 3 O02 CAJ CAY CONECT CAY 3 CL1 CAI CAX CONECT CAZ 3 CL2 CAI CBB CONECT CBA 3 CAG CAH CBE CONECT CBB 3 CAJ NAU CAZ CONECT CBC 3 CAL OAV CBD CONECT CBD 3 CAK OAW CBC CONECT CBE 3 NAU CBA CBG CONECT CBF 3 CAK NAT CBG CONECT CBG 3 CAL CBE CBF CONECT NBH 3 CAC CAP CAQ CONECT NBI 3 CAO CAR CAS CONECT C01 4 O02 H01 H01A H01B CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAOB 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAU 1 NAU CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 END HET DB8 65 HETSYN DB8 Bosutinib HETNAM DB8 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3- HETNAM 2 DB8 (4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitril HETNAM 3 DB8 e FORMUL DB8 C26 H29 Cl2 N5 O3 RESIDUE DB9 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C7 C11 H12 CONECT C13 3 C2 N14 N15 CONECT N14 3 C13 H141 H142 CONECT N15 2 C13 HN15 CONECT C16 3 C11 N17 N20 CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 C19 C24 CONECT C19 3 C18 N20 C21 CONECT N20 2 C16 C19 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C18 C23 H24 CONECT C25 3 C23 N26 N27 CONECT N26 3 C25 H261 H262 CONECT N27 2 C25 HN27 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT HN15 1 N15 CONECT HN17 1 N17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H261 1 N26 CONECT H262 1 N26 CONECT HN27 1 N27 END HET DB9 45 HETNAM DB9 2-{4'-[AMINO(IMINO)METHYL]BIPHENYL-3-YL}-1H-BENZIMIDAZO HETNAM 2 DB9 LE-6-CARBOXIMIDAMIDE FORMUL DB9 C21 H18 N6 RESIDUE DBA 25 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 O1' H21 H22 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' CM2 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' CM6 CONECT CM2 4 C2' HM21 HM22 HM23 CONECT CM6 4 C6' HM61 HM62 HM63 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O1' 2 C2 C1' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT HO2 1 O2 END HET DBA 25 HETNAM DBA (2,6-DIMETHYL-PHENOXY)-ACETIC ACID FORMUL DBA C10 H12 O3 RESIDUE DBB 16 CONECT N 3 CA H H1 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB HG1 HG2 HG3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET DBB 16 HETNAM DBB D-ALPHA-AMINOBUTYRIC ACID FORMUL DBB C4 H9 N1 O2 RESIDUE DBC 20 CONECT O4 2 C5 HO4 CONECT C5 4 O4 O3 O2 H5 CONECT O3 2 C5 C3 CONECT O2 2 C5 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 S1 H11 H12 CONECT S1 2 C1 HS1 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 S4 H41 H42 CONECT S4 2 C4 HS4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HS1 1 S1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HS4 1 S4 END HET DBC 20 HETNAM DBC (4S,5S)-4,5-BIS(MERCAPTOMETHYL)-1,3-DIOXOLAN-2-OL FORMUL DBC C5 H10 O3 S2 RESIDUE DBD 45 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 C19 H2 CONECT C3 3 C2 C4 S7 CONECT C4 3 C3 C5 C9 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT S7 2 C3 C8 CONECT C8 3 S7 C9 N13 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT N13 3 C8 C14 H13 CONECT C14 3 N13 C15 O18 CONECT C15 3 C14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 H17 CONECT O18 1 C14 CONECT C19 4 C2 O20 H191 H192 CONECT O20 2 C19 C21 CONECT C21 3 O20 C22 N25 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 S24 C29 CONECT S24 4 C23 N25 O30 O31 CONECT N25 2 C21 S24 CONECT C26 3 C22 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C23 C28 H29 CONECT O30 1 S24 CONECT O31 1 S24 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H12 1 O12 CONECT H13 1 N13 CONECT H17 1 O17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET DBD 45 HETNAM DBD 7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OX HETNAM 2 DBD ALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXY HETNAM 3 DBD LIC ACID FORMUL DBD C18 H14 N2 O9 S2 RESIDUE DBE 26 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C12 H4 CONECT C10 3 C1 C12 H10 CONECT C1 3 C10 C6 H1 CONECT C6 3 C5 C1 O23 CONECT C12 3 C4 C10 C11 CONECT O10 1 C11 CONECT C11 3 C12 O10 C13 CONECT C13 3 C11 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 O24 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT O23 2 C6 H23 CONECT O24 2 C16 H24 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H23 1 O23 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H24 1 O24 END HET DBE 26 HETNAM DBE bis(4-hydroxyphenyl)methanone FORMUL DBE C13 H10 O3 RESIDUE DBF 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 O CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O 2 C3 C8 CONECT C7 3 C8 C12 C14 CONECT C8 3 O C7 C9 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O1 1 C13 CONECT C13 3 C2 O1 O2 CONECT O2 2 C13 HO2 CONECT O3 2 C14 HO3 CONECT C14 3 C7 O3 O4 CONECT O4 1 C14 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET DBF 27 HETNAM DBF DIBENZOFURAN-4,6-DICARBOXYLIC ACID FORMUL DBF C14 H8 O5 RESIDUE DBG 74 CONECT C22 3 C21 C17 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C22 C18 C16 CONECT C16 3 C17 O16 C13 CONECT O16 1 C16 CONECT C15 3 N15 C14 C10 CONECT N15 3 C15 H151 H152 CONECT C14 3 C15 C13 H14 CONECT C13 3 C16 C14 C12 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 N3G CONECT N3G 3 C10 PG HNG3 CONECT PG 4 N3G O1G O2G N3B CONECT O1G 2 PG HOG1 CONECT O2G 1 PG CONECT N3B 3 PG PB HNB3 CONECT PB 4 N3B O1B O2B O3A CONECT O1B 2 PB HOB1 CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA HOA1 CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C2' 4 O2' C3' C1' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HNG3 1 N3G CONECT HOG1 1 O1G CONECT HNB3 1 N3B CONECT HOB1 1 O1B CONECT HOA1 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 END HET DBG 74 HETSYN DBG DABP-GPPNHP HETNAM DBG 3-AMINOBENZOPHENONE-4-YL-AMINOHYDROXYPHOSPHINYLAMINOPHO HETNAM 2 DBG SPHONIC ACID-GUANYLATE ESTER FORMUL DBG C23 H27 N8 O13 P3 RESIDUE DBH 17 CONECT O17 2 C21 HO17 CONECT C21 3 O17 O9 C18 CONECT O9 1 C21 CONECT C18 3 C21 C15 C3 CONECT C15 3 C18 C12 HC15 CONECT C12 3 C15 C9 HC12 CONECT C3 3 C18 O3 C6 CONECT O3 2 C3 HO3 CONECT C6 3 C3 C9 O6 CONECT C9 3 C12 C6 HC9 CONECT O6 2 C6 HO6 CONECT HO17 1 O17 CONECT HC15 1 C15 CONECT HC12 1 C12 CONECT HO3 1 O3 CONECT HC9 1 C9 CONECT HO6 1 O6 END HET DBH 17 HETNAM DBH 2,3-DIHYDROXY-BENZOIC ACID FORMUL DBH C7 H6 O4 RESIDUE DBI 43 CONECT P 4 O1P O2P O3' O3P CONECT O1P 1 P CONECT O2P 2 P HO2 CONECT O3' 2 P C3' CONECT O5' 2 C5' HO5 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C8 C2 CONECT C8 3 N1 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C11 C5 CONECT C11 4 C6 H111 H112 H113 CONECT C10 4 C5 H101 H102 H103 CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 C9 H4 CONECT C9 3 C8 C4 N3 CONECT N3 2 C9 C2 CONECT C2 3 N1 N3 H2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO21 CONECT C3' 4 O3' C4' C2' H3' CONECT O3P 2 P HO3 CONECT HO2 1 O2P CONECT HO5 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H2' 1 C2' CONECT HO21 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3P END HET DBI 43 HETSYN DBI DIMETHYLBENZIMIDAZOLE-NUCLEOTIDE HETNAM DBI PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-Y HETNAM 2 DBI L)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] EST HETNAM 3 DBI ER FORMUL DBI C14 H19 N2 O7 P1 RESIDUE DBJ 22 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 H2 H3 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 O5 C9 CONECT O5 2 C4 C5 CONECT C5 4 O5 C7 H4 H5 CONECT C7 4 C5 O8 H6 H7 CONECT O8 2 C7 C9 CONECT C9 3 C4 O8 C10 CONECT C10 3 C9 C11 H8 CONECT C11 3 C10 C12 H9 CONECT C12 3 C3 C11 H10 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C12 END HET DBJ 22 HETNAM DBJ 2,3-dihydro-1,4-benzodioxin-5-ylmethanol FORMUL DBJ C9 H10 O3 RESIDUE DBK 96 CONECT C1 4 C2 C5 C10 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C21 CONECT C4 3 C3 C5 C26 CONECT O4 1 C21 CONECT C5 3 C1 C4 C6 CONECT O5 2 C6 C12 CONECT C6 4 C5 O5 C7 H6 CONECT O6 2 C7 HO6 CONECT C7 4 C6 O6 C8 C11 CONECT O7 2 C8 C27 CONECT C8 4 C7 O7 C9 H8 CONECT O8 1 C27 CONECT C9 4 C8 C10 H9 H9A CONECT O9 2 C10 C32 CONECT C10 4 C1 C9 O9 C31 CONECT O10 1 C32 CONECT C11 4 C7 O11 C12 C34 CONECT O11 2 C11 HO11 CONECT C12 3 O5 C11 O12 CONECT O12 1 C12 CONECT C21 3 O3 O4 C22 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H23 H23A H23B CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C4 H26 H26A H26B CONECT C27 3 O7 O8 C28 CONECT C28 4 C27 C35 H28 H28A CONECT C31 4 C10 H31 H31A H31B CONECT C32 3 O9 O10 C33 CONECT C33 4 C32 H33 H33A H33B CONECT C34 4 C11 H34 H34A H34B CONECT C35 4 C28 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 H44 H44A H44B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO11 1 O11 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 END HET DBK 96 HETNAM DBK (3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy- HETNAM 2 DBK 3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo HETNAM 3 DBK -2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4- HETNAM 4 DBK yl dodecanoate FORMUL DBK C34 H52 O10 RESIDUE DBM 36 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C6' C4' H1 CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 C7 CONECT C7 4 C6 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H4 CONECT H5' 1 O5' CONECT H1 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H3' 1 C3' CONECT H4 1 O3' END HET DBM 36 HETNAM DBM 9-(6-DEOXY-BETA-D-ALLOFURANOSYL)-6-METHYLPURINE FORMUL DBM C12 H16 N4 O4 RESIDUE DBN 50 CONECT C27 4 C28 N22 H271 H272 CONECT C28 4 C27 N23 H281 H282 CONECT C29 4 C30 N25 H291 H292 CONECT C30 4 C29 N26 H301 H302 CONECT C1 3 S2 C5 C15 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C1 C4 H5 CONECT C6 3 C3 N7 N10 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 N10 C14 CONECT N10 3 C6 C9 H10 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C21 CONECT C14 3 C9 C13 H14 CONECT C15 3 C1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 N22 N23 CONECT N22 3 C27 C21 H22 CONECT N23 2 C28 C21 CONECT C24 3 C18 N25 N26 CONECT N25 3 C29 C24 H25 CONECT N26 2 C30 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H25 1 N25 END HET DBN 50 HETSYN DBN DB819 HETNAM DBN 6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-1 HETNAM 2 DBN H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE FORMUL DBN C23 H20 N6 S1 RESIDUE DBO 70 CONECT N1 3 C3 C45 HN1 CONECT C3 4 N1 C5 C31 H3 CONECT C5 4 C3 O7 C9 H5 CONECT O7 2 C5 HO7 CONECT C9 4 C5 N12 H91 H92 CONECT N12 3 C9 C14 H12 CONECT C14 4 N12 C17 H141 H142 CONECT C17 3 C14 C18 C25 CONECT C18 3 C17 C20 H18 CONECT C20 3 C18 C21 C27 CONECT C21 3 C20 C23 H21 CONECT C23 3 C21 C25 H23 CONECT C25 3 C17 C23 H25 CONECT C27 4 C20 H271 H272 H273 CONECT C31 4 C3 C34 H311 H312 CONECT C34 3 C31 C35 C43 CONECT C35 3 C34 C37 H35 CONECT C37 3 C35 C39 H37 CONECT C39 3 C37 C41 H39 CONECT C41 3 C39 C43 H41 CONECT C43 3 C34 C41 H43 CONECT C45 3 N1 O46 C47 CONECT O46 1 C45 CONECT C47 3 C45 C48 C62 CONECT C48 3 C47 C50 H48 CONECT C50 3 C48 C51 C58 CONECT C51 3 C50 C52 O60 CONECT C52 3 C51 C54 H52 CONECT C54 3 C52 C56 H54 CONECT C56 3 C54 C58 H56 CONECT C58 3 C50 C56 H58 CONECT O60 2 C51 C61 CONECT C61 3 O60 C62 C69 CONECT C62 3 C47 C61 C63 CONECT C63 3 C62 C65 H63 CONECT C65 3 C63 C67 H65 CONECT C67 3 C65 C69 H67 CONECT C69 3 C61 C67 H69 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO7 1 O7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 N12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H48 1 C48 CONECT H52 1 C52 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H58 1 C58 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H67 1 C67 CONECT H69 1 C69 END HET DBO 70 HETNAM DBO N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL)AMINO] HETNAM 2 DBO PROPYL}DIBENZO[B,F]OXEPINE-10-CARBOXAMIDE FORMUL DBO C33 H32 N2 O3 RESIDUE DBP 19 CONECT N 3 CB HN1 HN21 CONECT CB 4 N CG HB11 HB21 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CE1 3 CD1 CZ HC11 CONECT CD2 3 CG CE2 HC21 CONECT CE2 3 CD2 CZ NE2 CONECT CZ 3 CE1 CE2 HCZ1 CONECT NE2 3 CE2 HE21 HE22 CONECT HN1 1 N CONECT HN21 1 N CONECT HB11 1 CB CONECT HB21 1 CB CONECT HD11 1 CD1 CONECT HC11 1 CE1 CONECT HC21 1 CD2 CONECT HCZ1 1 CZ CONECT HE21 1 NE2 CONECT HE22 1 NE2 END HET DBP 19 HETNAM DBP 1,3-DIAMINOBENZYL PHENYLALANINE FORMUL DBP C7 H10 N2 RESIDUE DBQ 29 CONECT O1 1 C5 CONECT C5 3 O1 N2 C4 CONECT N2 3 C5 C6 HN2 CONECT C6 4 N2 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C4 3 C5 N1 C3 CONECT N1 3 C4 C1 HN1 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C8 CONECT C8 3 C7 C3 C9 CONECT C9 3 C8 N4 C10 CONECT N4 2 C9 C11 CONECT C11 3 N4 N5 N3 CONECT N5 3 C11 HN51 HN52 CONECT N3 3 C11 C10 HN3 CONECT C10 3 C9 N3 O2 CONECT O2 1 C10 CONECT HN2 1 N2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN3 1 N3 END HET DBQ 29 HETNAM DBQ DEBROMOHYMENIALDISINE FORMUL DBQ C11 H11 N5 O2 RESIDUE DBR 71 CONECT C1 4 C2 C5 H11A H12A CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 C8 H31A H32 CONECT C4 4 C2 C9 H41 H42 CONECT C5 4 C1 C6 C7 H5 CONECT C6 4 C5 C8 H61 H62 CONECT C7 4 C5 C9 H71 H72 CONECT C8 4 C3 C6 C10 H8 CONECT C9 4 C4 C7 C10 C11 CONECT C10 4 C8 C9 H101 H102 CONECT C11 3 C9 N12 O17 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N31 H161 H162 CONECT O17 1 C11 CONECT N31 3 C16 S33 H31 CONECT S33 4 N31 O32 O34 C18 CONECT O32 1 S33 CONECT O34 1 S33 CONECT N28 3 C27 C28 C29 CONECT C18 3 S33 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C18 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N28 C22 C26 CONECT C28 4 N28 H281 H282 H283 CONECT C29 4 N28 H291 H292 H293 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H31 1 N31 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET DBR 71 HETNAM DBR ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALEN HETNAM 2 DBR E-1-SULFONYLAMINO-BUTYL-AMIDE FORMUL DBR C27 H37 N3 O3 S1 RESIDUE DBS 28 CONECT O4 2 C4 HO4 CONECT C4 3 O4 C7 C1 CONECT C7 3 C4 C10 HC7 CONECT C1 3 C4 O1 C16 CONECT O1 2 C1 HO1 CONECT C16 3 C1 C13 C19 CONECT C13 3 C16 C10 HC13 CONECT C10 3 C7 C13 HC10 CONECT C19 3 C16 O7 N1 CONECT O7 1 C19 CONECT N1 3 C19 C22 HN1 CONECT C22 4 N1 C28 C25 HC22 CONECT C28 4 C22 O13 H281 H282 CONECT O13 2 C28 HO13 CONECT C25 3 C22 O10 O15 CONECT O10 1 C25 CONECT O15 2 C25 HO15 CONECT HO4 1 O4 CONECT HC7 1 C7 CONECT HO1 1 O1 CONECT HC13 1 C13 CONECT HC10 1 C10 CONECT HN1 1 N1 CONECT HC22 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HO13 1 O13 CONECT HO15 1 O15 END HET DBS 28 HETSYN DBS 2,3,-DIHYDROXYBENZOYLSERINE HETNAM DBS 2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID FORMUL DBS C10 H11 N1 O6 RESIDUE DBT 36 CONECT O6 2 C6 HO6 CONECT C6 3 O6 C5 C7 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C7A N3 CONECT C7A 3 C4A S1 C7 CONECT S1 2 C7A C2 CONECT C2 3 S1 N3 H2 CONECT N3 2 C4A C2 CONECT C7 3 C6 C7A O7 CONECT O7 1 C7 CONECT C8 4 C5 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DBT 36 HETNAM DBT 5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE-4,7-DIONE FORMUL DBT C14 H17 N1 O3 S1 RESIDUE DBU 14 CONECT N 3 CA H H2 CONECT CA 3 N CB C CONECT CB 3 CA CG HB CONECT CG 4 CB HG1 HG2 HG3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET DBU 14 HETSYN DBU Z-DEHYDROBUTYRINE HETNAM DBU (2Z)-2-AMINOBUT-2-ENOIC ACID FORMUL DBU C4 H7 N1 O2 RESIDUE DBV 79 CONECT NA 3 C1A C4A HNA CONECT C1A 3 NA C2A OA CONECT C2A 3 C1A C3A CMA CONECT C3A 3 C2A C4A CAA CONECT C4A 3 NA C3A CHA CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CBA 3 CAA HBA1 HBA2 CONECT OA 1 C1A CONECT CHA 3 C4A C1B HHA1 CONECT CAA 3 C3A CBA HAA1 CONECT NB 3 C1B C4B HNB CONECT C1B 3 CHA NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B CHB CONECT CHB 3 C4B C1C HHB1 CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CGB HBB1 HBB2 CONECT CGB 3 CBB O1B O2B CONECT O1B 1 CGB CONECT O2B 2 CGB H2B1 CONECT CHC 4 C4C C1D HHC1 HHC2 CONECT NC 2 C1C C4C CONECT C1C 3 CHB NC C2C CONECT C2C 3 C1C C3C CAC CONECT C3C 3 C2C C4C CMC CONECT C4C 3 CHC NC C3C CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CGC 3 CBC O1C O2C CONECT O1C 1 CGC CONECT O2C 2 CGC H2C1 CONECT ND 3 C1D C4D HND CONECT C1D 4 CHC ND C2D H1D1 CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D OD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D CBD HAD1 CONECT CBD 3 CAD HBD1 HBD2 CONECT OD 1 C4D CONECT HNA 1 NA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HHA1 1 CHA CONECT HAA1 1 CAA CONECT HNB 1 NB CONECT HHB1 1 CHB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H2B1 1 O2B CONECT HHC1 1 CHC CONECT HHC2 1 CHC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT H2C1 1 O2C CONECT HND 1 ND CONECT H1D1 1 C1D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD END HET DBV 79 HETNAM DBV 15,16-DIHYDROBILIVERDIN FORMUL DBV C33 H36 N4 O6 RESIDUE DBW 38 CONECT C1 3 C2 N3 C4 CONECT C2 3 C1 C5 C6 CONECT N3 3 C1 C7 C8 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 C10 C11 CONECT C6 4 C2 C12 H6 H6A CONECT C7 4 N3 C13 H7 H7A CONECT C8 3 N3 C11 H8 CONECT C9 3 C4 C13 C14 CONECT C10 4 C5 C15 H10 H10A CONECT C11 3 C5 C8 H11 CONECT C12 3 C6 C15 O16 CONECT C13 3 C7 C9 C17 CONECT C14 3 C9 C18 H14 CONECT C15 3 C10 C12 O19 CONECT O16 2 C12 C20 CONECT C17 3 C13 C21 O22 CONECT C18 3 C14 C21 H18 CONECT O19 2 C15 C20 CONECT C20 4 O16 O19 H20 H20A CONECT C21 3 C17 C18 O23 CONECT O22 2 C17 HO22 CONECT O23 2 C21 HO23 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT H10A 1 C10 CONECT H6A 1 C6 CONECT H7A 1 C7 END HET DBW 38 HETNAM DBW 4,14-dihydro-8H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoqu HETNAM 2 DBW inoline-9,10-diol FORMUL DBW C18 H15 N1 O4 RESIDUE DBX 18 CONECT C1 3 S1 C2 C3 CONECT O1 1 S1 CONECT S1 4 C1 O1 O2 O3 CONECT C2 3 C1 O4 C6 CONECT O2 2 S1 HO2 CONECT C3 3 C1 C5 H3 CONECT O3 1 S1 CONECT C4 3 C5 C6 H4 CONECT O4 2 C2 HO4 CONECT C5 3 C3 C4 O5 CONECT O5 2 C5 HO5 CONECT C6 3 C2 C4 H6 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H6 1 C6 END HET DBX 18 HETNAM DBX 2,5-dihydroxybenzenesulfonic acid FORMUL DBX C6 H6 O5 S1 RESIDUE DBY 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ BR1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ BR2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT BR1 1 CE1 CONECT BR2 1 CE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT HXT 1 OXT END HET DBY 24 HETNAM DBY 3,5 DIBROMOTYROSINE FORMUL DBY C9 H9 Br2 N1 O3 RESIDUE DBZ 27 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA NG HB1 HB2 CONECT NG 3 CB CD2 HNG CONECT CD2 3 NG OD2 C1 CONECT OD2 1 CD2 CONECT C1 3 CD2 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C5 H6 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT C 3 CA O1 O CONECT O1 1 C CONECT O 2 C HO CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HNG 1 NG CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO 1 O END HET DBZ 27 HETNAM DBZ 3-(BENZOYLAMINO)-L-ALANINE FORMUL DBZ C10 H12 N2 O3 RESIDUE DC 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET DC 34 HETNAM DC 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL DC C9 H14 N3 O7 P1 RESIDUE DC0 43 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H1 CONECT C2 4 C1 N2 H3 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 4 C3 C5 C6 H7 CONECT C5 4 C4 H8 H9 H10 CONECT C6 4 C4 H11 H12 H13 CONECT N2 3 C2 C7 H14 CONECT C7 4 N2 C C9 H15 CONECT C 3 C7 O OXT CONECT O 1 C CONECT C9 4 C7 C10 H16 H17 CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C13 H18 CONECT C12 3 C10 C14 H19 CONECT C13 3 C11 C15 H20 CONECT C14 3 C12 C15 H21 CONECT C15 3 C13 C14 H22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 N2 CONECT H15 1 C7 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H22 1 C15 CONECT HXT 1 OXT CONECT H2 1 N END HET DC0 43 HETNAM DC0 N-[(2S)-2-amino-4-methylpentyl]-L-phenylalanine FORMUL DC0 C15 H24 N2 O2 RESIDUE DC2 25 CONECT O1 1 C2 CONECT CL1 1 C11 CONECT C2 3 O1 C4 OXT CONECT CL2 1 C12 CONECT C4 4 C2 N C9 H4 CONECT N 3 C4 C6 H2 CONECT C6 3 N O7 C8 CONECT O7 1 C6 CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 C4 S10 H9 H9A CONECT S10 2 C9 C11 CONECT C11 4 CL1 S10 C12 H11 CONECT C12 4 CL2 C11 H12 H12A CONECT OXT 2 C2 HOXT CONECT H4 1 C4 CONECT H2 1 N CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HOXT 1 OXT END HET DC2 25 HETNAM DC2 N-acetyl-S-[(1S)-1,2-dichloroethyl]-L-cysteine FORMUL DC2 C7 H11 Cl2 N1 O3 S1 RESIDUE DC3 45 CONECT FAG 1 CAE CONECT CAE 3 FAG CAF CAD CONECT CAF 3 CAE CAA H1 CONECT CAA 3 CAF FAH CAB CONECT FAH 1 CAA CONECT CAB 3 CAA FAI CAC CONECT FAI 1 CAB CONECT CAC 3 CAB CAD H2 CONECT CAD 3 CAE CAC CAJ CONECT CAJ 4 CAD CAK H3 H4 CONECT CAK 4 CAJ NAM CAL H5 CONECT NAM 3 CAK H6 H7 CONECT CAL 4 CAK CAN H9 H10 CONECT CAN 4 CAL NAO H11 H12 CONECT NAO 3 CAN CAP NAS CONECT CAP 3 NAO CAQ H13 CONECT NAS 2 NAO NAR CONECT NAR 2 NAS CAQ CONECT CAQ 3 CAP NAR CAT CONECT CAT 3 CAQ CAY CAU CONECT CAY 3 CAT CAX H14 CONECT CAX 3 CAY CAZ CAW CONECT CAZ 4 CAX H15 H16 H17 CONECT CAW 3 CAX CAV H18 CONECT CAV 3 CAW CAU H19 CONECT CAU 3 CAT CAV H20 CONECT H1 1 CAF CONECT H2 1 CAC CONECT H3 1 CAJ CONECT H4 1 CAJ CONECT H5 1 CAK CONECT H6 1 NAM CONECT H7 1 NAM CONECT H9 1 CAL CONECT H10 1 CAL CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAP CONECT H14 1 CAY CONECT H15 1 CAZ CONECT H16 1 CAZ CONECT H17 1 CAZ CONECT H18 1 CAW CONECT H19 1 CAV CONECT H20 1 CAU END HET DC3 45 HETNAM DC3 (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2, HETNAM 2 DC3 4,5-trifluorophenyl)butan-2-amine FORMUL DC3 C19 H19 F3 N4 RESIDUE DC4 21 CONECT CAH 3 CAN CAJ HAH CONECT CAN 3 CAH CAM CAL CONECT CAM 3 CAN CAF CAK CONECT CAF 3 CAM CAC HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAC CAE HAB CONECT CAE 3 CAB CAK HAE CONECT CAK 3 CAM CAE OAI CONECT OAI 2 CAK CAL CONECT CAL 3 CAN OAI CAG CONECT CAG 3 CAL CAD HAG CONECT CAD 3 CAG CAJ HAD CONECT CAJ 3 CAH CAD CL1 CONECT CL1 1 CAJ CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAD 1 CAD END HET DC4 21 HETNAM DC4 2-CHLORODIBENZOFURAN FORMUL DC4 C12 H7 Cl1 O1 RESIDUE DC5 22 CONECT CA1 3 CA6 CA2 CB1 CONECT CA6 3 CA1 CA5 HA6 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA1 CA3 HA2 CONECT CB1 3 CA1 CB2 CB6 CONECT CB2 3 CB1 CB3 CL1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 CL6 CONECT CL6 1 CB6 CONECT CL1 1 CB2 CONECT HA2 1 CA2 CONECT HA6 1 CA6 CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 END HET DC5 22 HETNAM DC5 2,6-DICHLOROBIPHENYL FORMUL DC5 C12 H8 Cl2 RESIDUE DC8 39 CONECT C4 3 C17 C3 O5 CONECT C6 4 C8 O5 C19 H6 CONECT C8 4 C6 C10 C15 H8 CONECT C10 4 C8 C11 H101 H102 CONECT C15 4 C8 C17 C14 H15 CONECT C17 3 C4 C15 C18 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 O23 CONECT C24 3 C22 C25 H24 CONECT C1 3 C2 C18 O26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT O5 2 C4 C6 CONECT C11 4 C10 F12 F13 C14 CONECT F12 1 C11 CONECT F13 1 C11 CONECT C14 4 C15 C11 H141 H142 CONECT C18 3 C17 C1 H18 CONECT C19 3 C6 C20 C25 CONECT O23 2 C22 HO23 CONECT C25 3 C24 C19 H25 CONECT O26 2 C1 HO26 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H18 1 C18 CONECT HO23 1 O23 CONECT H25 1 C25 CONECT HO26 1 O26 END HET DC8 39 HETNAM DC8 (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A, HETNAM 2 DC8 4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL FORMUL DC8 C18 H16 F2 O3 RESIDUE DCA 83 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P H21 H22 H23 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H23 1 C2P END HET DCA 83 HETNAM DCA DESULFO-COENZYME A FORMUL DCA C21 H36 N7 O16 P3 RESIDUE DCB 58 CONECT C1A 4 C2A O1A O5A HC1A CONECT C2A 4 C1A C3A F2A HC2A CONECT C3A 4 C2A C4A O3A HC3A CONECT C4A 4 C3A C5A O4A HC4A CONECT C5A 4 C4A C6A O5A HC5A CONECT C6A 4 C5A O6A H6A1 HCA2 CONECT O1A 2 C1A C1 CONECT F2A 1 C2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 O4A C2B O5B HC1B CONECT C2B 4 C1B C3B O2B HC2B CONECT C3B 4 C2B C4B O3B HC3B CONECT C4B 4 C3B C5B O4B HC4B CONECT C5B 4 C4B C6B O5B HC5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1 3 O1A C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 N6 CONECT N4 3 C4 O41 O42 CONECT N6 3 C6 O61 O62 CONECT O41 1 N4 CONECT O42 1 N4 CONECT O61 1 N6 CONECT O62 1 N6 CONECT HC1A 1 C1A CONECT HC2A 1 C2A CONECT HC3A 1 C3A CONECT HC4A 1 C4A CONECT HC5A 1 C5A CONECT H6A1 1 C6A CONECT HCA2 1 C6A CONECT HO3A 1 O3A CONECT HO6A 1 O6A CONECT HC1B 1 C1B CONECT HC2B 1 C2B CONECT HC3B 1 C3B CONECT HC4B 1 C4B CONECT HC5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO4B 1 O4B CONECT HO6B 1 O6B CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 END HET DCB 58 HETSYN DCB 2',4'-DINITROPHENYL-2DEOXY-2-FLURO-B-D-CELLOBIOSIDE HETNAM DCB 2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE FORMUL DCB C18 H23 F1 N2 O14 RESIDUE DCC 119 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT C10 4 C11 CA9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPA CONECT CPA 4 O7 CPB HPA1 HPA2 CONECT CPB 4 CPA CP8 CP7 CP9 CONECT CP8 4 CPB OP3 CP6 HP8 CONECT CP7 4 CPB HP71 HP72 HP73 CONECT CP9 4 CPB HP91 HP92 HP93 CONECT OP3 2 CP8 HP3 CONECT CP6 3 CP8 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CA1 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT CA1 3 S CA2 OA1 CONECT CA2 4 CA1 CA3 HA21 HA22 CONECT OA1 1 CA1 CONECT CA3 4 CA2 CA4 HA31 HA32 CONECT CA4 4 CA3 CA5 HA41 HA42 CONECT CA5 4 CA4 CA6 HA51 HA52 CONECT CA6 4 CA5 CA7 HA61 HA62 CONECT CA7 4 CA6 CA8 HA71 HA72 CONECT CA8 4 CA7 CA9 HA81 HA82 CONECT CA9 4 C10 CA8 HA91 HA92 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HPA1 1 CPA CONECT HPA2 1 CPA CONECT HP8 1 CP8 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP73 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA81 1 CA8 CONECT HA82 1 CA8 CONECT HA91 1 CA9 CONECT HA92 1 CA9 END HET DCC 119 HETNAM DCC DODECYL-COA FORMUL DCC C33 H58 N7 O17 P3 S1 RESIDUE DCD 19 CONECT C5 4 C3 H5C1 H5C2 H5C3 CONECT C3 4 C5 N1 H3C1 H3C2 CONECT N1 3 C3 C1 C2 CONECT C1 3 N1 S2 S1 CONECT S2 1 C1 CONECT S1 2 C1 HS CONECT C2 4 N1 C4 H2C1 H2C2 CONECT C4 4 C2 H4C1 H4C2 H4C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT HS 1 S1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 END HET DCD 19 HETNAM DCD DIETHYLCARBAMODITHIOIC ACID FORMUL DCD C5 H11 N1 S2 RESIDUE DCE 8 CONECT CL1 1 C1 CONECT C1 4 CL1 C2 H11 H12 CONECT C2 4 C1 CL2 H21 H22 CONECT CL2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 END HET DCE 8 HETSYN DCE ETHYLENE DICHLORIDE HETNAM DCE 1,2-DICHLOROETHANE FORMUL DCE C2 H4 Cl2 RESIDUE DCF 35 CONECT N1 2 C2 C9 CONECT C2 3 N1 N3 H2 CONECT N3 3 C2 C10 C1S CONECT C9 3 N1 C10 C8 CONECT C10 3 N3 C9 N4 CONECT N4 2 C10 C5 CONECT C5 3 N4 N6 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C9 C7 O8 H8 CONECT O8 2 C8 HO8 CONECT C2S 4 C3S C1S H2S1 H2S2 CONECT C3S 4 C2S O3S C4S H3S CONECT O3S 2 C3S HO3 CONECT O5S 2 C5S HO5 CONECT C5S 4 O5S C4S H5S1 H5S2 CONECT C4S 4 C3S C5S O4S H4S CONECT O4S 2 C4S C1S CONECT C1S 4 N3 C2S O4S H1S CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H2S1 1 C2S CONECT H2S2 1 C2S CONECT H3S 1 C3S CONECT HO3 1 O3S CONECT HO5 1 O5S CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H4S 1 C4S CONECT H1S 1 C1S END HET DCF 35 HETNAM DCF 2'-DEOXYCOFORMYCIN FORMUL DCF C11 H16 N4 O4 RESIDUE DCG 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET DCG 37 HETNAM DCG 2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL DCG C10 H14 N5 O7 P1 RESIDUE DCH 63 CONECT CZ 4 NZ1 NZ2 C11 HZ CONECT NZ1 3 CZ HZ11 HZ12 CONECT NZ2 3 CZ HZ21 HZ22 CONECT C11 3 CZ C12 C1A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 CA1 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C1A H19 CONECT C1A 3 C11 C19 H1A CONECT CA1 4 C15 CA2 HA11 HA12 CONECT CA2 4 CA1 CA3 C21 HA2 CONECT CA3 3 CA2 OA3 OA4 CONECT OA3 1 CA3 CONECT OA4 2 CA3 CA5 CONECT CA5 4 OA4 CA6 HA51 HA52 CONECT CA6 4 CA5 HA61 HA62 HA63 CONECT C21 3 CA2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 OB CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT OB 2 C24 C31 CONECT C31 4 OB C32 C35 H31 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C31 C34 H351 H352 CONECT HZ 1 CZ CONECT HZ11 1 NZ1 CONECT HZ12 1 NZ1 CONECT HZ21 1 NZ2 CONECT HZ22 1 NZ2 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H1A 1 C1A CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA2 1 CA2 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA63 1 CA6 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 END HET DCH 63 HETNAM DCH 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHY HETNAM 2 DCH L ESTER FORMUL DCH C26 H31 N3 O3 RESIDUE DCI 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG11 HG12 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD1 HD2 HD3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 END HET DCI 19 HETSYN DCI LEUCINOL HETNAM DCI 2-METHYL-BUTYLAMINE FORMUL DCI C5 H13 N1 RESIDUE DCJ 42 CONECT O4 1 C7 CONECT C7 3 O4 O3 C6 CONECT O3 2 C7 HO3 CONECT C6 3 C7 C5 N1 CONECT C5 3 C6 C4 H5 CONECT N1 2 C6 C2 CONECT C2 3 N1 C1 C3 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 H2 CONECT O1 1 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 N2 CONECT N2 3 C4 C8 N3 CONECT C8 3 N2 C9 H8 CONECT N3 2 N2 N4 CONECT N4 2 N3 C9 CONECT C9 3 C8 N4 C10 CONECT C10 4 C9 N5 H101 H102 CONECT N5 4 C10 C13 C14 C11 CONECT C13 4 N5 H131 H132 H133 CONECT C14 4 N5 H141 H142 H143 CONECT C11 4 N5 C12 H111 H112 CONECT C12 4 C11 O5 H121 H122 CONECT O5 2 C12 HO5 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 O2 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET DCJ 42 HETSYN DCJ HYDROXYETHYLCHOLINETRIAZOLEDIPICOLINATE HETNAM DCJ N-((1-(2,6-DICARBOXYPYRIDIN-4-YL)-1H-1,2,3-TRIAZOL-4-YL HETNAM 2 DCJ )METHYL)-2-HYDROXY-N,N-DIMETHYLETHANAMINIUM FORMUL DCJ C14 H18 N5 O5 1+ RESIDUE DCK 27 CONECT C01 4 N02 H01 H01A H01B CONECT N02 4 C01 C03 C04 C05 CONECT C03 4 N02 H03 H03A H03B CONECT C04 4 N02 H04 H04A H04B CONECT C05 4 N02 C06 H05 H05A CONECT C06 4 C05 O07 C08 H06 CONECT O07 2 C06 HO07 CONECT C08 4 C06 C09 H08 H08A CONECT C09 3 C08 O10 O11 CONECT O10 1 C09 CONECT O11 2 C09 HO11 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H03B 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H04B 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT HO07 1 O07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HO11 1 O11 END HET DCK 27 HETSYN DCK D-carnitine HETNAM DCK (2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminiu HETNAM 2 DCK m FORMUL DCK C7 H16 N1 O3 1+ RESIDUE DCL 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 4 CA OXT HC1 HC2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET DCL 23 HETSYN DCL LEUCINOL HETNAM DCL 2-AMINO-4-METHYL-PENTAN-1-OL FORMUL DCL C6 H15 N1 O1 RESIDUE DCM 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET DCM 34 HETNAM DCM 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL DCM C9 H14 N3 O7 P1 RESIDUE DCN 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 CL14 CONECT C6 3 C1 C5 O17 CONECT C5 3 C6 C4 O7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C11 3 C10 C12 CL15 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C13 O7 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O7 2 C5 C8 CONECT CL14 1 C2 CONECT CL15 1 C11 CONECT O17 2 C6 H17 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 O17 END HET DCN 24 HETNAM DCN DICLOSAN FORMUL DCN C12 H8 Cl2 O2 RESIDUE DCO 17 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 P1 H31 H32 CONECT P1 4 C3 O3 O4 O5 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT O5 1 P1 CONECT C4 3 C2 CL1 CL2 CONECT CL1 1 C4 CONECT CL2 1 C4 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DCO 17 HETNAM DCO 3,3-DICHLORO-2-PHOSPHONOMETHYL-ACRYLIC ACID FORMUL DCO C4 H5 Cl2 O5 P1 RESIDUE DCP 44 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOG3 1 O3G END HET DCP 44 HETNAM DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE FORMUL DCP C9 H16 N3 O13 P3 RESIDUE DCQ 53 CONECT O2 1 C2 CONECT C2 3 O2 C3 C1 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C3M CONECT C3M 4 O3 H3M H3MA H3MB CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C4M CONECT C4M 4 O4 H4M H4MA H4MB CONECT C5 3 C4 O5 C6 CONECT O5 1 C5 CONECT C1 3 C2 C1M C6 CONECT C1M 4 C1 H1M H1MA H1MB CONECT C6 3 C5 C1 C7 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 H16 H16A H16B CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT H4M 1 C4M CONECT H4MA 1 C4M CONECT H4MB 1 C4M CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1MB 1 C1M CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET DCQ 53 HETSYN DCQ decylubiquinone HETNAM DCQ 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-d HETNAM 2 DCQ ione FORMUL DCQ C19 H30 O4 RESIDUE DCR 62 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET DCR 62 HETNAM DCR icosanoic acid FORMUL DCR C20 H40 O2 RESIDUE DCS 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O ND CONECT O 1 C CONECT ND 3 C OG HND CONECT OG 2 ND CB CONECT CB 4 CA OG HB1 HB2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT HND 1 ND CONECT HB1 1 CB CONECT HB2 1 CB END HET DCS 38 HETSYN DCS D-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE HETNAM DCS D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL HETNAM 2 DCS METHYL]-N,O-CYCLOSERYLAMIDE FORMUL DCS C11 H16 N3 O7 P1 RESIDUE DCT 43 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOG3 1 O3G END HET DCT 43 HETNAM DCT 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE FORMUL DCT C9 H16 N3 O12 P3 RESIDUE DCU 80 CONECT C2 4 C3 N23 H21A H22 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 4 C11 C13 C14 C15 CONECT C13 4 N12 H131 H132 H133 CONECT C14 4 N12 H141 H142 H143 CONECT C15 4 N12 H151 H152 H153 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 C25 CONECT C18 3 C17 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N36 CONECT C21 3 C16 C20 H21 CONECT C22 3 C18 N23 C30 CONECT N23 3 C2 C22 C24 CONECT C24 3 N23 C25 C26 CONECT C25 3 C17 C24 C29 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 N37 CONECT C28 3 C27 C29 H28 CONECT C29 3 C25 C28 H29 CONECT C30 3 C22 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT N36 3 C20 H361 H362 CONECT N37 3 C27 H371 H372 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H371 1 N37 CONECT H372 1 N37 END HET DCU 80 HETSYN DCU DECIDIUM HETNAM DCU 3,8-DIAMINO-5,10'-(TRIMETHYLAMMONIUM)DECYL-6-PHENYL PHE HETNAM 2 DCU NANTHRIDINIUM FORMUL DCU C32 H44 N4 2+ RESIDUE DCV 34 CONECT C1 3 N1 O1 C5 CONECT N1 3 C1 C2 O2 CONECT O1 1 C1 CONECT CL1 1 CAG CONECT C2 4 N1 C3 H2 H2A CONECT O2 2 N1 HO2 CONECT CL2 1 CAH CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 PA1 CAC H4 CONECT C5 4 C1 H5 H5A H5B CONECT PA1 4 C4 OP1 OP2 OP3 CONECT CAC 3 C4 CAD CAE CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CL1 CAE CAH CONECT CAH 3 CL2 CAF CAG CONECT OP1 2 PA1 HOP1 CONECT OP2 2 PA1 HOP2 CONECT OP3 1 PA1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 END HET DCV 34 HETNAM DCV [(1R)-3-[acetyl(hydroxy)amino]-1-(3,4-dichlorophenyl)pr HETNAM 2 DCV opyl]phosphonic acid FORMUL DCV C11 H14 Cl2 N1 O5 P1 RESIDUE DCW 40 CONECT N1 3 C1 C2 H1 CONECT O1 1 C1 CONECT C1 3 N1 O1 N2 CONECT C2 4 N1 C3 C7 H2 CONECT N2 3 C1 C8 HA CONECT C3 4 C2 C4 H31C H32C CONECT C7 4 C2 C6 H71C H72C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C7 C5 H61C H62C CONECT C8 4 N2 C9 C13 H8 CONECT C9 4 C8 C10 H91C H92C CONECT C13 4 C8 C12 H131 H132 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT H1 1 N1 CONECT H2 1 C2 CONECT HA 1 N2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H8 1 C8 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 END HET DCW 40 HETNAM DCW DICYCLOHEXYLUREA FORMUL DCW C13 H24 N2 O1 RESIDUE DCX 41 CONECT C3 4 P1 H31 H32 H33 CONECT O4 1 P1 CONECT C6 4 C7 C4 H61 H62 CONECT C14 4 C13 H141 H142 H143 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C6 C8 H71 H72 CONECT C4 4 C6 P1 H41 H42 CONECT P1 4 C3 O4 C4 C2 CONECT C2 4 P1 H21 H22 H23 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET DCX 41 HETSYN DCX DIMETHYLDECYLPHOSPHINE OXIDE HETNAM DCX DECYL(DIMETHYL)PHOSPHINE OXIDE FORMUL DCX C12 H27 O1 P1 RESIDUE DCY 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET DCY 14 HETNAM DCY D-CYSTEINE FORMUL DCY C3 H7 N1 O2 S1 RESIDUE DCZ 29 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO51 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO51 1 O5' END HET DCZ 29 HETNAM DCZ 2'-DEOXYCYTIDINE FORMUL DCZ C9 H13 N3 O4 RESIDUE DD1 52 CONECT F58 1 C1 CONECT C1 3 F58 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C13 CONECT C13 4 C2 N15 H13 H13A CONECT N15 3 C13 C21 C17 CONECT C21 4 N15 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 C20 C18 C28 H19 CONECT C18 4 C19 C17 H18 H18A CONECT C17 4 N15 C18 H17 H17A CONECT C28 4 C19 O30 H28 H28A CONECT O30 2 C28 C32 CONECT C32 3 O30 C38 C34 CONECT C38 3 C32 C45 C37 CONECT C45 3 C38 N54 N46 CONECT N54 3 C45 HN54 HN5A CONECT N46 2 C45 C47 CONECT C47 3 N46 N56 N48 CONECT N56 3 C47 HN56 HN5B CONECT N48 2 C47 C37 CONECT C37 3 C38 N48 C36 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C32 C35 H34 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN54 1 N54 CONECT HN5A 1 N54 CONECT HN56 1 N56 CONECT HN5B 1 N56 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 END HET DD1 52 HETNAM DD1 5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazolin HETNAM 2 DD1 e-2,4-diamine FORMUL DD1 C21 H24 F1 N5 O1 RESIDUE DD2 52 CONECT C1 3 C2 C6 CL8 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL7 CONECT C9 4 C2 N10 H9 H9A CONECT C11 4 N10 C12 H11 H11A CONECT C14 4 C15 C13 H14 H14A CONECT C15 4 C14 N10 H15 H15A CONECT O17 2 C18 C16 CONECT C18 3 O17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 N27 CONECT C24 3 C23 N29 N25 CONECT C26 3 N25 N28 N27 CONECT CL8 1 C1 CONECT CL7 1 C6 CONECT N10 3 C9 C11 C15 CONECT C13 4 C14 C12 C16 H13 CONECT C12 4 C11 C13 H12 H12A CONECT C16 4 O17 C13 H16 H16A CONECT C23 3 C18 C22 C24 CONECT N29 3 C24 HN29 HN2A CONECT N25 2 C24 C26 CONECT N28 3 C26 HN28 HN2B CONECT N27 2 C22 C26 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT HN28 1 N28 CONECT HN2B 1 N28 END HET DD2 52 HETNAM DD2 5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinaz HETNAM 2 DD2 oline-2,4-diamine FORMUL DD2 C21 H23 Cl2 N5 O1 RESIDUE DD3 37 CONECT C14 3 C12 C15 C19 CONECT C13 4 C12 H13 H13A H13B CONECT C12 4 C14 C13 O11 H12 CONECT C17 3 C16 C18 H17 CONECT C16 3 C17 C15 CL2 CONECT C15 3 C14 C16 H15 CONECT N3 2 C4 C2 CONECT C10 3 C5 C9 O11 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C6 H7 CONECT C5 3 C10 C4 C6 CONECT C4 3 N3 C5 N22 CONECT C19 3 C14 C18 H19 CONECT C9 3 C10 C8 H9 CONECT CL2 1 C16 CONECT C18 3 C17 C19 H18 CONECT O11 2 C12 C10 CONECT C6 3 C7 C5 N1 CONECT N1 2 C6 C2 CONECT N22 3 C4 HN22 HN2A CONECT C2 3 N3 N1 N21 CONECT N21 3 C2 HN21 HN2B CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H19 1 C19 CONECT H9 1 C9 CONECT H18 1 C18 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT HN21 1 N21 CONECT HN2B 1 N21 END HET DD3 37 HETNAM DD3 5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamin HETNAM 2 DD3 e FORMUL DD3 C16 H15 Cl1 N4 O1 RESIDUE DD9 29 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 END HET DD9 29 HETNAM DD9 nonane FORMUL DD9 C9 H20 RESIDUE DDA 22 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O5 2 C1 C5 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DDA 22 HETSYN DDA 2,6-DIDEOXY-BETA-D-MANNOSE HETNAM DDA 2,6-DIDEOXY-BETA-D-GLUCOSE FORMUL DDA C6 H12 O4 RESIDUE DDB 25 CONECT O5 2 C1 C5 CONECT O1 2 C1 HO1 CONECT C1 4 O5 O1 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C3M C4 CONECT O3 2 C3 HO3 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET DDB 25 HETSYN DDB 3-O-METHYL-2,6-DIDEOXY-BETA-D-ALTROPYRANOSE HETNAM DDB 3-METHYL-2,6-DIDEOXY-BETA-D-ALLOPYRANOSE FORMUL DDB C7 H14 O4 RESIDUE DDC 30 CONECT C1 3 C2 C6 O2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O3 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O1 C10 H9 CONECT O1 2 C5 C9 CONECT O2 2 C1 HO2 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O3 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET DDC 30 HETSYN DDC 5,4'-DIDEOXYFLAVANONE HETNAM DDC 7-HYDROXY-2-PHENYL-CHROMAN-4-ONE FORMUL DDC C15 H12 O3 RESIDUE DDD 39 CONECT O31 2 C3 HO31 CONECT C3 3 O31 O32 CA4 CONECT O32 1 C3 CONECT CA4 4 C3 CB2 N3 HA4 CONECT CB2 4 CA4 CG2 HB21 HB22 CONECT CG2 4 CB2 CD1 HG21 HG22 CONECT CD1 3 CG2 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA3 CA2 CONECT CA3 4 N2 N3 HA31 HA32 CONECT N3 3 CA4 CA3 CD2 CONECT CD2 4 N3 SD HD21 HD22 CONECT SD 2 CD2 CB1 CONECT CB1 4 SD CA2 HB11 HB12 CONECT CA2 4 N2 CB1 C2 HA2 CONECT C2 3 CA2 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 CA1 HN1 CONECT CA1 4 N1 C1 HA11 HA12 CONECT C1 3 CA1 O11 O12 CONECT O11 2 C1 HO11 CONECT O12 1 C1 CONECT HO31 1 O31 CONECT HA4 1 CA4 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA2 1 CA2 CONECT HN1 1 N1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HO11 1 O11 END HET DDD 39 HETNAM DDD (5R,10S)-5-{[(CARBOXYMETHYL)AMINO]CARBONYL}-7-OXO-3-THI HETNAM 2 DDD A-1,6-DIAZABICYCLO[4.4.1]UNDECANE-10-CARBOXYLIC ACID FORMUL DDD C12 H17 N3 O6 S1 RESIDUE DDE 45 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 CAT CONECT NE2 3 CD2 CE1 HE2 CONECT NAD 3 CBI HAD1 HAD2 CONECT CBI 3 NAD OAG CBW CONECT OAG 1 CBI CONECT CBW 4 CBI NCB CAU HBW CONECT NCB 4 CBW CAB CAC CAA CONECT CAB 4 NCB HAB1 HAB2 HAB3 CONECT CAC 4 NCB HAC1 HAC2 HAC3 CONECT CAA 4 NCB HAA1 HAA2 HAA3 CONECT CAU 4 CBW CAT HAU3 HAU2 CONECT CAT 4 CE1 CAU HAT2 HAT3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE2 1 NE2 CONECT HAD1 1 NAD CONECT HAD2 1 NAD CONECT HBW 1 CBW CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAU3 1 CAU CONECT HAU2 1 CAU CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HXT 1 OXT END HET DDE 45 HETSYN DDE DIPHTHAMIDE; 2-(3-CARBOXYAMIDO-3-(TRIMETHYLAMMONIO)PROP HETSYN 2 DDE YL)HISTIDINE HETNAM DDE {3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CAR HETNAM 2 DDE BAMOYL-PROPYL}-TRIMETHYL-AMMONIUM FORMUL DDE C13 H24 N5 O3 1+ RESIDUE DDF 57 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 4 C4A C6 H51 H52 CONECT C6 4 C5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C14 H101 H102 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET DDF 57 HETNAM DDF 5,10-DIDEAZATETRAHYDROFOLIC ACID FORMUL DDF C21 H25 N5 O6 RESIDUE DDG 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET DDG 36 HETNAM DDG 2',3'-DIDEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL DDG C10 H14 N5 O6 P1 RESIDUE DDH 77 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA HO2A CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B OCB CBB CONECT OCB 2 CAB HOCB CONECT CBB 3 CAB HBB1 HBB2 CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C OCC CBC CONECT OCC 1 CAC CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD HO1D CONECT O2D 1 CGD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HO2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HOCB 1 OCB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HO1D 1 O1D END HET DDH 77 HETSYN DDH DIACETYLDEUTEROHEME HETNAM DDH [7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2 HETNAM 2 DDH ,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON FORMUL DDH C34 H32 Fe1 N4 O6 RESIDUE DDI 70 CONECT N 3 C27 HN1 HN2 CONECT C27 4 N C28 C26 H27 CONECT C28 4 C27 O4 C29 H28 CONECT O4 2 C28 HO4 CONECT C29 4 C28 O5 C30 H29 CONECT O5 2 C29 HO5 CONECT C30 4 C29 C31 O7 H30 CONECT C31 4 C30 O6 H31A H31B CONECT O6 2 C31 HO6 CONECT O7 2 C30 C26 CONECT C26 4 C27 O7 O3 H26 CONECT O3 2 C26 C25 CONECT C25 4 O3 C24 C9 H25 CONECT C24 4 C25 C12 H24A H24B CONECT C12 4 C24 C11 C13 H12 CONECT C11 4 C12 C23 C9 H11 CONECT C23 3 C11 C22 C14 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 C16 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C21 C17 C15 CONECT C15 3 C16 C14 H15 CONECT C14 3 C23 C15 C13 CONECT C13 3 C12 C14 O2 CONECT O2 1 C13 CONECT C9 4 C25 C11 C10 C8 CONECT C10 3 C9 C1 C5 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H6A H6B CONECT C7 4 C6 C8 H7A H7B CONECT C8 3 C9 C7 O1 CONECT O1 1 C8 CONECT HN1 1 N CONECT HN2 1 N CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO4 1 O4 CONECT H29 1 C29 CONECT HO5 1 O5 CONECT H30 1 C30 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HO6 1 O6 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET DDI 70 HETNAM DDI SPIRO[NAPHTHALENE-2(3H),3'(10'H)-PENTALENO[1,2-B]NAPHTH HETNAM 2 DDI ALENE]-3,10'-DIONE, 2'-[(2-AMINO-2-DEOXY-B-D-GULOPYRANO HETNAM 3 DDI SYL)OXY]-1,1',2',3'A,4,10'A-HEXAHYDRO-,(2'R,3'AS,10'AR) HETNAM 4 DDI -(9CI) FORMUL DDI C31 H31 N1 O7 RESIDUE DDJ 34 CONECT NAA 3 CAG HNAA HNAB CONECT OAB 2 CAK CAP CONECT OAC 2 CAF CAQ CONECT CAD 3 CAK CAL HAD CONECT CAE 3 CAF CAH HAE CONECT CAF 3 OAC CAE CAG CONECT CAG 3 NAA CAF CAJ CONECT CAH 3 CAE CAI CAL CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAG CAI HAJ CONECT CAK 3 OAB CAD CAM CONECT CAL 3 CAD CAH CAO CONECT CAM 3 CAK CAN NAR CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAL CAN HAO CONECT CAP 4 OAB HAP HAPA HAPB CONECT CAQ 4 OAC HAQ HAQA HAQB CONECT NAR 3 CAM HNAR HNAC CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HNAR 1 NAR CONECT HNAC 1 NAR END HET DDJ 34 HETSYN DDJ o-Dianisidine HETNAM DDJ 3,3'-dimethoxybiphenyl-4,4'-diamine FORMUL DDJ C14 H16 N2 O2 RESIDUE DDK 29 CONECT OAB 1 CAK CONECT CAK 3 OAB OAC CAL CONECT OAC 2 CAK H1 CONECT CAL 4 CAK CAF CAJ H2 CONECT CAF 4 CAL SED H3 H4 CONECT SED 2 CAF H5 CONECT CAJ 4 CAL CAI H6 H7 CONECT CAI 4 CAJ CAH H8 H9 CONECT CAH 4 CAI CAG H10 H11 CONECT CAG 4 CAH CAE H12 H13 CONECT CAE 4 CAG NAA H14 H15 CONECT NAA 3 CAE H16 H17 CONECT H1 1 OAC CONECT H2 1 CAL CONECT H3 1 CAF CONECT H4 1 CAF CONECT H5 1 SED CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAH CONECT H11 1 CAH CONECT H12 1 CAG CONECT H13 1 CAG CONECT H14 1 CAE CONECT H15 1 CAE CONECT H16 1 NAA CONECT H17 1 NAA END HET DDK 29 HETNAM DDK (2R)-7-amino-2-(selanylmethyl)heptanoic acid FORMUL DDK C8 H17 N1 O2 Se1 RESIDUE DDL 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O5 2 C1 C5 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DDL 22 HETSYN DDL 2,6-DIDEOXY-BETA-D-TALOSE HETNAM DDL 2,6-DIDEOXY-BETA-D-GALACTOSE FORMUL DDL C6 H12 O4 RESIDUE DDM 24 CONECT C2 4 C3 C1 O2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C1 4 C2 N5 HC11 HC12 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 N5 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT N5 3 C1 C5 HN5 CONECT O6 2 C6 HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HN5 1 N5 CONECT HO6 1 O6 END HET DDM 24 HETSYN DDM 1,5-DIDEOXY-1,5-IMINO-D-MANNITOL HETNAM DDM 2-HYDROXYMETHYL-PIPERIDINE-3,4,5-TRIOL FORMUL DDM C6 H13 N1 O4 RESIDUE DDN 35 CONECT OP3 1 P CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 2 P H1P CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H1P 1 OP1 CONECT H2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET DDN 35 HETSYN DDN ((2R,3S,5R)-3-HYDROXY-5-(4-HYDROXY-2-OXO-3,4-DIHYDROPYR HETSYN 2 DDN IMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN HETSYN 3 DDN PHOSPHATE HETNAM DDN 3,4-DIHYDRO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL DDN C9 H15 N2 O8 P1 RESIDUE DDO 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD OZ HE1 HE2 CONECT OZ 2 CE HOZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HOZ 1 OZ CONECT HXT 1 OXT END HET DDO 23 HETNAM DDO 6-HYDROXY-D-NORLEUCINE FORMUL DDO C6 H13 N1 O3 RESIDUE DDP 16 CONECT C5 3 N7 C4 C6 CONECT N7 3 C5 H71 H72 CONECT C4 3 C5 N3 O9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 H61 CONECT O9 2 C4 H91 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H61 1 O6 CONECT H91 1 O9 END HET DDP 16 HETNAM DDP 2,4-DIAMINO-4,6-DIHYDROXYPYRIMIDINE FORMUL DDP C4 H6 N4 O2 RESIDUE DDQ 41 CONECT N1 4 O1 CM1 CM2 C1 CONECT O1 1 N1 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT CM2 4 N1 HM21 HM22 HM23 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET DDQ 41 HETNAM DDQ DECYLAMINE-N,N-DIMETHYL-N-OXIDE FORMUL DDQ C12 H27 N1 O1 RESIDUE DDR 72 CONECT O21 1 C21 CONECT C21 3 O21 C22 O52 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT O52 2 C21 C52 CONECT C52 4 O52 C53 C51 H52 CONECT C53 4 C52 O53 H531 H532 CONECT O53 2 C53 HO53 CONECT C51 4 C52 O51 H511 H512 CONECT O51 2 C51 C1 CONECT C1 3 O51 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52A CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H52 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HO53 1 O53 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET DDR 72 HETSYN DDR 1,2-DIDECANOYL-SN-GLYCEROL HETNAM DDR (2S)-3-hydroxypropane-1,2-diyl didecanoate FORMUL DDR C23 H44 O5 RESIDUE DDS 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT O1G 1 PG CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT O2G 2 PG HO2G CONECT C3' 4 C2' C4' H3' H3'A CONECT O3A 2 PA PB CONECT O3B 2 PB PG CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO2G 1 O2G CONECT HO3G 1 O3G END HET DDS 45 HETNAM DDS 2',3'-dideoxyadenosine triphosphate FORMUL DDS C10 H16 N5 O11 P3 RESIDUE DDT 78 CONECT C1 3 C2 C8A N1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C4A HC4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 S CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C8A HC8 CONECT C8A 3 C1 C4A C8 CONECT C9 4 N1 HC91 HC92 HC93 CONECT C10 4 N1 H101 H102 H103 CONECT N1 3 C1 C9 C10 CONECT C11 4 C12 C13 N HC11 CONECT C12 3 C11 OC1 OC2 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 HC15 CONECT C16 3 C15 C17 HC16 CONECT C17 3 C16 C18 O CONECT C18 3 C17 C19 HC18 CONECT C19 3 C14 C18 HC19 CONECT S 4 C5 O1 O2 N CONECT O1 1 S CONECT O2 1 S CONECT N 3 C11 S H CONECT OC1 1 C12 CONECT OC2 2 C12 HXT CONECT O 2 C17 S' CONECT S' 4 O O1' O2' C5' CONECT O1' 1 S' CONECT O2' 1 S' CONECT C1' 3 C2' C8X N1' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C4X H4'1 CONECT C4X 3 C4' C5' C8X CONECT C5' 3 S' C4X C6' CONECT C6' 3 C5' C7' H6'1 CONECT C7' 3 C6' C8' H7'1 CONECT C8' 3 C7' C8X H8'1 CONECT C8X 3 C1' C4X C8' CONECT C9' 4 N1' H9'1 H9'2 H9'3 CONECT CA' 4 N1' HB1 HB2 HB3 CONECT N1' 3 C1' C9' CA' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HC15 1 C15 CONECT HC16 1 C16 CONECT HC18 1 C18 CONECT HC19 1 C19 CONECT H 1 N CONECT HXT 1 OC2 CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT H7'1 1 C7' CONECT H8'1 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT HB1 1 CA' CONECT HB2 1 CA' CONECT HB3 1 CA' END HET DDT 78 HETNAM DDT N,O-DIDANSYL-L-TYROSINE FORMUL DDT C33 H33 N3 O7 S2 RESIDUE DDU 27 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET DDU 27 HETNAM DDU 2'-5'DIDEOXYURIDINE FORMUL DDU C9 H12 N2 O4 RESIDUE DDW 29 CONECT C2 4 C3 N1 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT N1 3 C2 H11 H12 CONECT C7 4 C6 C10 C8 H14 CONECT C10 3 C7 O12 O11 CONECT O12 2 C10 H15 CONECT O11 1 C10 CONECT C8 4 C7 S9 H16 H17 CONECT S9 2 C8 H18 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H14 1 C7 CONECT H15 1 O12 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 S9 END HET DDW 29 HETNAM DDW (2R)-7-amino-2-(sulfanylmethyl)heptanoic acid FORMUL DDW C8 H17 N1 O2 S1 RESIDUE DDX 21 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' O1' H1' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT O1' 2 C1' HO1' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO1' 1 O1' END HET DDX 21 HETNAM DDX 2',3'-DEHYDRO-2',3'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE FORMUL DDX C5 H9 O6 P1 RESIDUE DDY 38 CONECT C4 3 C5 N4 N3 CONECT PB 4 O3B O1B O2B O3A CONECT PA 4 O3A O1A O2A O5' CONECT C2 3 O2 N1 N3 CONECT C5 3 C4 C6 H5 CONECT O2 1 C2 CONECT O3B 1 PB CONECT O1B 2 PB H1B CONECT O2B 2 PB H2B CONECT O3A 2 PB PA CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C2 C1' C6 CONECT C6 3 C5 N1 H6 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT H5 1 C5 CONECT H1B 1 O1B CONECT H2B 1 O2B CONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET DDY 38 HETSYN DDY DDCDP HETNAM DDY 2',3'-DIDEOXYCYTOSINE-5'-DIPHOSPHATE FORMUL DDY C9 H15 N3 O9 P2 RESIDUE DDZ 15 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OG1 2 CB HG1 CONECT OG2 2 CB HG2 CONECT CB 4 CA OG1 OG2 HB CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HXT 1 OXT CONECT HG1 1 OG1 CONECT HG2 1 OG2 END HET DDZ 15 HETSYN DDZ 3-HYDROXY-L-SERINE HETNAM DDZ 3,3-DIHYDROXY L-ALANINE FORMUL DDZ C3 H7 N1 O4 RESIDUE DE1 33 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAG HAE1 HAE2 CONECT CAG 4 CAE CAI HAG1 HAG2 CONECT CAI 4 CAG CAK HAI1 HAI2 CONECT CAK 4 CAI CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAH HAJ1 HAJ2 CONECT CAH 4 CAJ CAF HAH1 HAH2 CONECT CAF 4 CAH CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET DE1 33 HETNAM DE1 DECAN-1-OL FORMUL DE1 C10 H22 O1 RESIDUE DE2 15 CONECT O2 1 C2 CONECT C2 3 O2 C1 C3 CONECT C1 4 C2 H1 H2 H3 CONECT C3 4 C2 O3 C4 H4 CONECT O3 2 C3 H5 CONECT C4 4 C3 O5 H6 H7 CONECT O5 2 C4 H8 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 O3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 O5 END HET DE2 15 HETNAM DE2 1-deoxy-L-erythrulose FORMUL DE2 C4 H8 O3 RESIDUE DE3 31 CONECT CAA 3 CAB CAC CAH CONECT CAB 3 CAA CAD HAB CONECT CAC 3 CAA CAF HAC CONECT CAD 3 CAB CAE CAG CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAC CAE HAF CONECT CAG 4 CAD HAG HAGA HAGB CONECT CAH 3 CAA NAM OAN CONECT CAI 4 CAK HAI HAIA H16 CONECT CAJ 4 CAL NAM HAJ HAJA CONECT CAK 4 CAI NAM HAK H17 CONECT CAL 4 CAJ HAL HALA HALB CONECT NAM 3 CAH CAJ CAK CONECT OAN 1 CAH CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT H16 1 CAI CONECT H17 1 CAK END HET DE3 31 HETNAM DE3 N,N-diethyl-3-methylbenzamide FORMUL DE3 C12 H17 N1 O1 RESIDUE DEA 29 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1' 4 N9 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 3 C3' O OXT CONECT O 1 C4' CONECT OXT 2 C4' HXT CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT HXT 1 OXT END HET DEA 29 HETNAM DEA D-ERITADENINE FORMUL DEA C9 H11 N5 O4 RESIDUE DEB 65 CONECT C1 3 C2 O16 O17 CONECT C2 4 C1 C3 C18 H2 CONECT C3 4 C2 C4 O19 H3 CONECT C4 4 C3 C5 C20 H4 CONECT C5 4 C4 C6 O21 H5 CONECT C6 4 C5 C7 C22 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C23 H8 CONECT C9 3 C8 C10 O24 CONECT C10 4 C9 C11 C25 H10 CONECT C11 4 C10 C12 O26 H11 CONECT C12 4 C11 C13 C27 H12 CONECT C13 4 C12 C14 O16 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT O16 2 C1 C13 CONECT O17 1 C1 CONECT C18 4 C2 H181 H182 H183 CONECT O19 2 C3 HO9 CONECT C20 4 C4 H201 H202 H203 CONECT O21 2 C5 HO1 CONECT C22 4 C6 H221 H222 H223 CONECT C23 4 C8 H231 H232 H233 CONECT O24 1 C9 CONECT C25 4 C10 H251 H252 H253 CONECT O26 2 C11 HO6 CONECT C27 4 C12 H271 H272 H273 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO9 1 O19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO1 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HO6 1 O26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET DEB 65 HETNAM DEB 6-DEOXYERYTHRONOLIDE B FORMUL DEB C21 H38 O6 RESIDUE DEC 32 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 O3 O4 CONECT O3 1 C10 CONECT O4 2 C10 HO4 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO4 1 O4 END HET DEC 32 HETNAM DEC SEBACIC ACID FORMUL DEC C10 H18 O4 RESIDUE DED 27 CONECT O1 2 P4 HO1 CONECT O2 1 P4 CONECT O3 2 P4 HO3 CONECT P4 4 O1 O2 O3 O5 CONECT O5 2 P4 P8 CONECT O6 1 P8 CONECT O7 2 P8 HO7 CONECT P8 4 O5 O6 O7 O9 CONECT O9 2 P8 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C14 CONECT C13 4 N12 H131 H132 H133 CONECT C14 4 N12 H141 H142 H143 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO7 1 O7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DED 27 HETNAM DED 2-DIMETHYLAMINO-ETHYL-DIPHOSPHATE FORMUL DED C4 H13 N1 O7 P2 RESIDUE DEE 24 CONECT O7 1 C6 CONECT C6 3 O7 O8 C1 CONECT O8 2 C6 C11 CONECT C11 4 O8 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C1 3 C6 C4 C5 CONECT C4 3 C1 C9 N3 CONECT C9 4 C4 H91 H92 H93 CONECT C5 3 C1 C10 N2 CONECT C10 4 C5 H101 H102 H103 CONECT N2 3 C5 N3 HN2 CONECT N3 2 C4 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN2 1 N2 END HET DEE 24 HETNAM DEE 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER FORMUL DEE C8 H12 N2 O2 RESIDUE DEF 95 CONECT O11 2 FE N11 CONECT O12 2 FE C11 CONECT O21 2 FE N21 CONECT O22 2 FE C21 CONECT O31 2 FE N31 CONECT O32 2 FE C31 CONECT N11 3 O11 C11 C39 CONECT C11 3 O12 N11 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 O13 N12 CONECT O13 1 C14 CONECT N12 3 C14 C15 H12N CONECT C15 4 N12 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C18 4 C17 C19 H181 H182 CONECT C17 4 C16 C18 H171 H172 CONECT C19 4 C18 N21 H191 H192 CONECT N21 3 O21 C19 C21 CONECT C21 3 O22 N21 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 O23 N22 CONECT O23 1 C24 CONECT N22 3 C24 C25 H22N CONECT C25 4 N22 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N31 H291 H292 CONECT N31 3 O31 C29 C31 CONECT C31 3 O32 N31 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C39 4 N11 C40 H391 H392 CONECT C33 4 C32 H331 H332 H333 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 3 C43 O45 H44N CONECT O45 2 N44 S46 CONECT S46 4 O45 O47 O48 C49 CONECT O47 1 S46 CONECT O48 1 S46 CONECT C49 4 S46 H491 H492 H493 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H12N 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H22N 1 N22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44N 1 N44 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 END HET DEF 95 HETNAM DEF DEFEROXAMINE MESYLATE FE(III) COMPLEX FORMUL DEF C27 H49 Fe1 N6 O11 S1 RESIDUE DEG 36 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C4' 4 C3' H4'1 H4'2 H4'3 CONECT C1' 4 C2' O1 H1'1 H1'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C2 4 O2 C3 C1 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O1 2 C1' C1 CONECT C1 4 C2 O5 O1 H1 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H1 1 C1 END HET DEG 36 HETSYN DEG BUTYL-A-D-MANNOSE HETNAM DEG BUTYL ALPHA-D-MANNOPYRANOSIDE FORMUL DEG C10 H20 O6 RESIDUE DEH 42 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C5 O4 CONECT C5 3 C3 C8 O6 CONECT C8 3 C5 C9 H8 CONECT C9 3 C8 C10 C1 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C14 C13 CONECT C14 3 N12 C16 C1 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C25 C18 CONECT C25 3 C17 C24 H25 CONECT C24 3 C25 C21 H24 CONECT C21 3 C24 O22 C19 CONECT O22 2 C21 C23 CONECT C23 4 O22 H23 H23A H23B CONECT C19 3 C21 O20 C18 CONECT O20 2 C19 HO20 CONECT C18 3 C17 C19 C13 CONECT C1 3 C2 C9 C14 CONECT C13 3 N12 C18 H13 CONECT O6 2 C5 C7 CONECT C7 4 O6 H7 H7A H7B CONECT O4 2 C3 HO4 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H16 1 C16 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HO20 1 O20 CONECT H13 1 C13 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HO4 1 O4 END HET DEH 42 HETNAM DEH 2,9-dihydroxy-3,10-dimethoxy-5,6-dihydroisoquino[3,2-a] HETNAM 2 DEH isoquinolinium FORMUL DEH C19 H18 N1 O4 1+ RESIDUE DEI 14 CONECT CAA 4 SAF HAA HAAA HAAB CONECT SAF 2 CAA CAE CONECT CAE 3 SAF CAH HAE CONECT CAH 3 CAE CAG OAD CONECT CAG 3 CAH OAB OAC CONECT OAB 2 CAG HOAB CONECT OAC 1 CAG CONECT OAD 2 CAH HOAD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAE 1 CAE CONECT HOAB 1 OAB CONECT HOAD 1 OAD END HET DEI 14 HETNAM DEI (2Z)-2-hydroxy-3-(methylsulfanyl)prop-2-enoic acid FORMUL DEI C4 H6 O3 S1 RESIDUE DEL 44 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C4' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET DEL 44 HETNAM DEL 4-DEOXYLACTOSE FORMUL DEL C12 H22 O10 RESIDUE DEM 37 CONECT CM 4 O1 O5 HCM1 HCM2 CONECT C1 4 C2 O1 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 H101 H102 H103 CONECT O1 2 CM C1 CONECT O5 2 CM HO5 CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO5 1 O5 END HET DEM 37 HETNAM DEM DECYLOXY-METHANOL FORMUL DEM C11 H24 O2 RESIDUE DEN 17 CONECT C1 4 C2 C8 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET DEN 17 HETNAM DEN INDENE FORMUL DEN C9 H8 RESIDUE DEO 60 CONECT N1 3 C1 C8 C9 CONECT C1 3 N1 C2 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N1 C3 O1 CONECT O1 1 C8 CONECT O2 1 C1 CONECT C9 4 N1 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 C28 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O3 C14 CONECT O3 1 C13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C17 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O4 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O4 2 C23 C26 CONECT C26 4 O4 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT C28 3 C11 O5 O6 CONECT O5 2 C28 HO5 CONECT O6 1 C28 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO5 1 O5 END HET DEO 60 HETNAM DEO 2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-4-( HETNAM 2 DEO 4'-ETHOXY-1,1'-BIPHENYL-4-YL)-4-OXOBUTANOIC ACID FORMUL DEO C28 H25 N1 O6 RESIDUE DEP 19 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 C4 O2 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT O1 2 C1 P CONECT O2 2 C3 P CONECT O3 1 P CONECT P 4 O1 O2 O3 HP1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HP1 1 P END HET DEP 19 HETNAM DEP DIETHYL PHOSPHONATE FORMUL DEP C4 H11 O3 P1 RESIDUE DEQ 74 CONECT C1 3 C2 C5 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C6 H41 CONECT C5 3 C1 C6 N1 CONECT C6 3 C4 C5 C7 CONECT C7 3 C6 C8 N4 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 N1 C30 CONECT N1 3 C5 C9 C28 CONECT C10 3 C11 C14 C15 CONECT C11 3 C10 N2 C18 CONECT N2 3 C11 C12 C19 CONECT C12 3 N2 C13 C29 CONECT C13 3 C12 C14 H131 CONECT C14 3 C10 C13 N3 CONECT C15 3 C10 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C11 C17 H181 CONECT C19 4 N2 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 N1 C27 H281 H282 CONECT C30 4 C9 H301 H302 H303 CONECT C29 4 C12 H291 H292 H293 CONECT N4 3 C7 HN41 HN42 CONECT N3 3 C14 HN31 HN32 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H81 1 C8 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET DEQ 74 HETSYN DEQ DEQUADIN HETNAM DEQ DEQUALINIUM FORMUL DEQ C30 H40 N4 2+ RESIDUE DER 22 CONECT OH2 2 C1 HOH CONECT C1 3 OH2 OH1 C2 CONECT OH1 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 H41 H42 CONECT O4 2 C4 P CONECT P 4 O4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HP2 CONECT O3P 2 P HP3 CONECT HOH 1 OH2 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HP2 1 O2P CONECT HP3 1 O3P END HET DER 22 HETNAM DER D-4-PHOSPHOERYTHRONIC ACID FORMUL DER C4 H9 O8 P1 RESIDUE DES 40 CONECT CP9 4 CP8 HP91 HP92 HP93 CONECT CP8 4 CP9 CP7 HP81 HP82 CONECT CP7 3 CP8 CP6 C7 CONECT CP6 3 CP7 CP1 CP5 CONECT CP1 3 CP6 CP2 HP1 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 OP3 CP4 CONECT OP3 2 CP3 HOP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP6 CP4 HP5 CONECT C7 3 CP7 C6 C8 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP1 1 CP1 CONECT HP2 1 CP2 CONECT HOP3 1 OP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET DES 40 HETNAM DES DIETHYLSTILBESTROL FORMUL DES C18 H20 O2 RESIDUE DET 44 CONECT N 4 O CM1 CM2 C1 CONECT O 1 N CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET DET 44 HETNAM DET UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE FORMUL DET C13 H29 N1 O1 RESIDUE DEU 67 CONECT CMB 4 C3B HMB1 HMB2 HMB3 CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAA 4 CBA C2A HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT CAD 4 CBD C3D HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT C2A 3 CAA C3A C1A CONECT C3A 3 CMA C2A C4A CONECT C4A 3 C3A NA CHB CONECT NA 3 C4A C1A CO CONECT C1A 3 C2A NA CHA CONECT CHB 3 C4A C1B HHB CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C3B H2B CONECT C3B 3 CMB C2B C4B CONECT C4B 3 C3B NB CHC CONECT NB 3 C1B C4B CO CONECT CHC 3 C4B C1C HHC CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C H2C CONECT C3C 3 CMC C2C C4C CONECT C4C 3 C3C NC CHD CONECT NC 3 C1C C4C CO CONECT CHD 3 C4C C1D HHD CONECT C1D 3 CHD C2D ND CONECT C2D 3 CMD C1D C3D CONECT C3D 3 CAD C2D C4D CONECT C4D 3 C3D ND CHA CONECT ND 3 C1D C4D CO CONECT CHA 3 C1A C4D HHA CONECT CO 4 NA NB NC ND CONECT O2D 2 CGD H2D CONECT O2A 2 CGA H2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HHB 1 CHB CONECT H2B 1 C2B CONECT HHC 1 CHC CONECT H2C 1 C2C CONECT HHD 1 CHD CONECT HHA 1 CHA CONECT H2D 1 O2D CONECT H2A 1 O2A END HET DEU 67 HETNAM DEU CO(III)-(DEUTEROPORPHYRIN IX) FORMUL DEU C30 H28 Co1 N4 O4 5+ RESIDUE DEX 57 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 F1 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 O2 H11 CONECT C12 4 C11 C13 H211 H221 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H511 H521 CONECT C16 4 C15 C17 C22 H16 CONECT C17 4 C13 C16 C20 O3 CONECT C18 4 C13 H811 H821 H831 CONECT C19 4 C10 H911 H921 H931 CONECT C20 3 C17 C21 O4 CONECT C21 4 C20 O5 H112 H122 CONECT C22 4 C16 H212 H222 H232 CONECT F1 1 C9 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT O3 2 C17 H3 CONECT O4 1 C20 CONECT O5 2 C21 H5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H211 1 C12 CONECT H221 1 C12 CONECT H14 1 C14 CONECT H511 1 C15 CONECT H521 1 C15 CONECT H16 1 C16 CONECT H811 1 C18 CONECT H821 1 C18 CONECT H831 1 C18 CONECT H911 1 C19 CONECT H921 1 C19 CONECT H931 1 C19 CONECT H112 1 C21 CONECT H122 1 C21 CONECT H212 1 C22 CONECT H222 1 C22 CONECT H232 1 C22 CONECT HO2 1 O2 CONECT H3 1 O3 CONECT H5 1 O5 END HET DEX 57 HETSYN DEX 9A-FLUORO-16BETA-METHYLPREDNISOLONE HETNAM DEX DEXAMETHASONE FORMUL DEX C22 H29 F1 O5 RESIDUE DEY 61 CONECT O32 1 S36 CONECT S36 4 O32 O31 C9 N26 CONECT O31 1 S36 CONECT C9 3 S36 C5 C7 CONECT C5 3 C9 C8 H5 CONECT C8 3 C5 O34 C3 CONECT O34 2 C8 C22 CONECT C22 4 O34 C17 C16 H22 CONECT C17 4 C22 H17 H17A H17B CONECT C16 3 C22 O30 N28 CONECT O30 1 C16 CONECT N28 3 C16 HN28 HN2A CONECT C3 3 C8 C2 H3 CONECT N26 3 S36 C14 HN26 CONECT C14 3 N26 N24 C12 CONECT N24 2 C14 C7 CONECT C7 3 C9 N24 C2 CONECT C2 3 C3 C7 H2 CONECT C12 3 C14 C13 C15 CONECT C13 3 C12 O33 C11 CONECT O33 2 C13 HO33 CONECT C15 3 C12 O29 N27 CONECT O29 1 C15 CONECT N27 3 C15 C21 N25 CONECT C21 4 N27 C20 H21 H21A CONECT C20 4 C21 C23 H20 H20A CONECT C23 4 C20 C19 C18 H23 CONECT C19 4 C23 H19 H19A H19B CONECT C18 4 C23 H18 H18A H18B CONECT N25 2 N27 C11 CONECT C11 3 C13 N25 C10 CONECT C10 3 C11 C4 S35 CONECT C4 3 C10 C1 H4 CONECT S35 2 C10 C6 CONECT C6 3 S35 C1 H6 CONECT C1 3 C4 C6 H1 CONECT H5 1 C5 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT H3 1 C3 CONECT HN26 1 N26 CONECT H2 1 C2 CONECT HO33 1 O33 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 END HET DEY 61 HETSYN DEY (2R)-2-({3-[5-HYDROXY-2-(3-METHYLBUTYL)-3-OXO-6-THIOPHE HETSYN 2 DEY N-2-YL-2,3-DIHYDROPYRIDAZIN-4-YL]-1,1-DIOXO-2H-1,2,4-BE HETSYN 3 DEY NZOTHIADIAZIN-7-YL}OXY)PROPANAMIDE HETNAM DEY (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophe HETNAM 2 DEY n-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4- HETNAM 3 DEY benzothiadiazin-7-yl}oxy)propanamide FORMUL DEY C23 H25 N5 O6 S2 RESIDUE DEZ 22 CONECT OH2 1 C1 CONECT C1 3 OH2 OH1 C2 CONECT OH1 2 C1 HH1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 H4C1 H4C2 CONECT O4 2 C4 P CONECT P 4 O4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT HH1 1 OH1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET DEZ 22 HETNAM DEZ 4-PHOSPHO-D-ERYTHRONATE FORMUL DEZ C4 H9 O8 P1 RESIDUE DF0 28 CONECT O 1 C7 CONECT C7 3 O O1 C6 CONECT O1 2 C7 H1 CONECT C6 4 C7 C4 H2 H3 CONECT C4 3 C6 C5 C3 CONECT C5 3 C4 C H4 CONECT C 3 C5 F C1 CONECT F 1 C CONECT C3 3 C4 C2 H5 CONECT C2 3 C3 C1 H6 CONECT C1 3 C C2 C8 CONECT C8 3 C1 C13 C9 CONECT C13 3 C8 C12 H7 CONECT C12 3 C13 C11 H8 CONECT C11 3 C12 C10 H9 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H11 CONECT H1 1 O1 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C3 CONECT H6 1 C2 CONECT H7 1 C13 CONECT H8 1 C12 CONECT H9 1 C11 CONECT H10 1 C10 CONECT H11 1 C9 END HET DF0 28 HETSYN DF0 Des-methylflurbiprofen HETNAM DF0 (2-fluorobiphenyl-4-yl)acetic acid FORMUL DF0 C14 H11 F1 O2 RESIDUE DF1 46 CONECT C17 3 C18 C15 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C15 H21 CONECT C15 3 C17 C21 C7 CONECT C7 3 C15 C6 C8 CONECT C6 3 C7 C4 C5 CONECT C4 3 C6 N10 N3 CONECT N10 3 C4 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C14 O13 H12 CONECT C14 4 C12 H141 H142 H143 CONECT O13 2 C12 H13 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C5 CONECT C5 3 C6 N1 N9 CONECT N9 3 C5 C8 H9 CONECT C8 3 C7 N9 C16 CONECT C16 3 C8 C22 C26 CONECT C22 3 C16 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C16 C25 H26 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H13 1 O13 CONECT H2 1 C2 CONECT H9 1 N9 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET DF1 46 HETNAM DF1 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)A HETNAM 2 DF1 MINO]PROPAN-2-OL FORMUL DF1 C21 H20 N4 O1 RESIDUE DF2 47 CONECT C2 3 N1 N3 H2 CONECT C10 3 C11 N90 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C26 4 O27 C23 H261 H262 CONECT C6 3 N1 C5 N90 CONECT C5 3 C6 C4 C1 CONECT O27 2 C26 H27 CONECT N9 3 C4 C8 HN1 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N90 3 C10 C6 H90 CONECT C17 3 C22 C18 H17 CONECT C1 3 C10 C5 C18 CONECT C18 3 C19 C17 C1 CONECT C23 4 C26 C8 O24 H23 CONECT C8 4 N9 C23 H8C1 H8C2 CONECT O24 2 C23 H24 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 O27 CONECT H90 1 N90 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H24 1 O24 CONECT HN1 1 N9 END HET DF2 47 HETNAM DF2 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D HETNAM 2 DF2 ]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL FORMUL DF2 C21 H20 N4 O2 RESIDUE DF3 63 CONECT OAA 1 CBB CONECT OAB 1 CBC CONECT FAC 1 CBM CONECT FAD 1 CBM CONECT FAE 1 CBM CONECT CAF 3 CAI CAJ HAF CONECT CAG 3 CAH CAM HAG CONECT CAH 3 CAG CAN HAH CONECT CAI 3 CAF CBE HAI CONECT CAJ 3 CAF CBF HAJ CONECT CAK 3 CAL CBD HAK CONECT CAL 3 CAK CBG HAL CONECT CAM 3 CAG CBJ HAM CONECT CAN 3 CAH CBK HAN CONECT CAO 3 CBD CBH HAO CONECT CAP 3 CBE CBF HAP CONECT CAQ 3 CBI NBL HAQ CONECT CAR 4 CAU NAW HAR HARA CONECT CAS 4 CAT OAY HAS HASA CONECT CAT 4 CAS OAZ HAT HATA CONECT CAU 4 CAR NBL HAU HAUA CONECT CAV 4 SBA CBB HAV HAVA CONECT NAW 3 CAR CBC HNAW CONECT NAX 3 CBB CBD HNAX CONECT OAY 2 CAS CBG CONECT OAZ 2 CAT CBH CONECT SBA 2 CAV CBI CONECT CBB 3 OAA CAV NAX CONECT CBC 3 OAB NAW CBE CONECT CBD 3 CAK CAO NAX CONECT CBE 3 CAI CAP CBC CONECT CBF 3 CAJ CAP CBM CONECT CBG 3 CAL OAY CBH CONECT CBH 3 CAO OAZ CBG CONECT CBI 3 CAQ SBA CBJ CONECT CBJ 3 CAM CBI CBK CONECT CBK 3 CAN CBJ NBL CONECT NBL 3 CAQ CAU CBK CONECT CBM 4 FAC FAD FAE CBF CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HNAW 1 NAW CONECT HNAX 1 NAX END HET DF3 63 HETNAM DF3 N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-o HETNAM 2 DF3 xoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluorometh HETNAM 3 DF3 yl)benzamide FORMUL DF3 C28 H24 F3 N3 O4 S1 RESIDUE DF6 57 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 N6 C30 CONECT C7 3 C8 N6 H2 CONECT C8 3 C7 C9 H3 CONECT C13 3 C14 C12 H4 CONECT C21 4 C22 C19 H5 H6 CONECT C22 3 C21 C27 C23 CONECT C24 3 C25 C23 H7 CONECT C26 3 C27 C25 H8 CONECT C28 3 C14 C29 H9 CONECT O20 1 C19 CONECT C19 3 C21 O20 N18 CONECT C27 3 C22 C26 H10 CONECT C25 3 C24 C26 H11 CONECT C23 3 C22 C24 H12 CONECT N18 3 C19 C16 H13 CONECT C16 3 N18 S17 N15 CONECT S17 1 C16 CONECT N15 3 C16 C14 H14 CONECT C14 3 C13 C28 N15 CONECT C12 3 C13 C11 H15 CONECT C29 3 C28 C11 H16 CONECT C11 3 C12 C29 O10 CONECT O10 2 C11 C9 CONECT C9 3 C8 O10 C30 CONECT N6 2 C5 C7 CONECT C30 3 C5 C9 C31 CONECT C31 3 C30 C32 H17 CONECT C32 3 C31 O33 C3 CONECT O33 2 C32 C34 CONECT C34 4 O33 H18 H19 H20 CONECT C3 3 C4 C32 O2 CONECT O2 2 C3 C1 CONECT C1 4 O2 H21 H22 H23 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C13 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C24 CONECT H8 1 C26 CONECT H9 1 C28 CONECT H10 1 C27 CONECT H11 1 C25 CONECT H12 1 C23 CONECT H13 1 N18 CONECT H14 1 N15 CONECT H15 1 C12 CONECT H16 1 C29 CONECT H17 1 C31 CONECT H18 1 C34 CONECT H19 1 C34 CONECT H20 1 C34 CONECT H21 1 C1 CONECT H22 1 C1 CONECT H23 1 C1 END HET DF6 57 HETNAM DF6 N-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamoth HETNAM 2 DF6 ioyl)-2-phenylacetamide FORMUL DF6 C26 H23 N3 O4 S1 RESIDUE DF9 49 CONECT N6 3 C6 HN6 HN6A CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C5 3 C6 C4 N7 CONECT C4 3 N3 C5 C9 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 N1' H10 H10A CONECT N1' 3 C10 C2' C1' CONECT C2' 4 N1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C1' 4 N1' C4' H1' H1'A CONECT C4' 4 C3' C1' C5' H4' CONECT C5' 4 C4' S6' H5' H5'A CONECT S6' 2 C5' C7' CONECT C7' 4 S6' C21 H7' H7'A CONECT C21 3 C7' C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 END HET DF9 49 HETNAM DF9 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met HETNAM 2 DF9 hyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol FORMUL DF9 C19 H23 N5 O1 S1 RESIDUE DFA 28 CONECT C8 3 O11 C11 O1' CONECT O11 1 C8 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C11 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 H6 CONECT C10 3 C16 C12 C11 CONECT C16 3 C10 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C10 C13 H12 CONECT C11 4 C8 C3 C10 H11 CONECT O1' 2 C8 H1' CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H1' 1 O1' END HET DFA 28 HETNAM DFA DIPHENYLACETIC ACID FORMUL DFA C14 H12 O2 RESIDUE DFB 16 CONECT O1 2 C7 HO1 CONECT C7 4 O1 C1 HC71 HC72 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C6 3 C1 C5 HC6 CONECT C5 3 C6 C4 HC5 CONECT C4 3 C5 C3 HC4 CONECT C3 3 C2 C4 F3 CONECT F3 1 C3 CONECT HO1 1 O1 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 END HET DFB 16 HETNAM DFB 2,3-DIFLUOROBENZYL ALCOHOL FORMUL DFB C7 H6 F2 O1 RESIDUE DFC 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET DFC 34 HETNAM DFC 2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE FORMUL DFC C9 H14 N3 O7 P1 RESIDUE DFD 35 CONECT C11 4 C10 H111 H112 H113 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 O2 H21 H22 CONECT O2 2 C2 C1 CONECT C1 3 O2 O1 H1 CONECT O1 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 END HET DFD 35 HETNAM DFD DECYL FORMATE FORMUL DFD C11 H22 O2 RESIDUE DFE 15 CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT CAI 4 CAA FAB FAC OAH CONECT FAB 1 CAI CONECT FAC 1 CAI CONECT OAH 2 CAI CAG CONECT CAG 4 OAH CAJ HAG1 HAG2 CONECT CAJ 4 CAG FAE FAF FAD CONECT FAE 1 CAJ CONECT FAF 1 CAJ CONECT FAD 1 CAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG1 1 CAG CONECT HAG2 1 CAG END HET DFE 15 HETNAM DFE 2-(1,1-DIFLUOROETHOXY)-1,1,1-TRIFLUOROETHANE FORMUL DFE C4 H5 F5 O1 RESIDUE DFF 35 CONECT CZ 3 C7 CE1 CE2 CONECT C7 3 CZ O1 C4 CONECT C5 3 C4 C6 H1 CONECT CD1 3 CE1 CG H2 CONECT CE1 3 CZ CD1 H3 CONECT C2 3 C1 C3 H5 CONECT C1 3 C2 C6 H6 CONECT O1 1 C7 CONECT O 1 C CONECT C3 3 C2 C4 H8 CONECT C4 3 C7 C5 C3 CONECT N 3 CA H9 H4 CONECT C6 3 C5 C1 H10 CONECT CG 3 CD1 CD2 CB CONECT CD2 3 CG CE2 H13 CONECT CE2 3 CZ CD2 H14 CONECT CB 4 CG CA H15 H16 CONECT CA 4 N CB C H17 CONECT C 3 O CA OXT CONECT H1 1 C5 CONECT H2 1 CD1 CONECT H3 1 CE1 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H8 1 C3 CONECT H9 1 N CONECT H10 1 C6 CONECT H13 1 CD2 CONECT H14 1 CE2 CONECT H15 1 CB CONECT H16 1 CB CONECT H17 1 CA CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H4 1 N END HET DFF 35 HETNAM DFF 4-benzoyl-D-phenylalanine FORMUL DFF C16 H15 N1 O3 RESIDUE DFG 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET DFG 37 HETNAM DFG 2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE FORMUL DFG C10 H14 N5 O7 P1 RESIDUE DFH 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 O15 C14 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 C12 H8 CONECT O15 2 C7 H9 CONECT C14 4 C7 H10 H11 H12 CONECT C13 3 C8 C12 H13 CONECT C12 3 C11 C13 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 O15 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C13 CONECT H14 1 C12 END HET DFH 29 HETNAM DFH 1,1-diphenylethanol FORMUL DFH C14 H14 O1 RESIDUE DFI 29 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CH 4 CA OH CM HC CONECT OH 2 CH HH CONECT CM 4 CH F1 F2 C CONECT F1 1 CM CONECT F2 1 CM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HC 1 CH CONECT HH 1 OH CONECT HXT 1 OXT END HET DFI 29 HETNAM DFI 2,2-DIFLUOROSTATINE FORMUL DFI C8 H15 F2 N1 O3 RESIDUE DFJ 75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C1 C5 H6 CONECT C11 4 C2 P12 F13 F14 CONECT P12 4 C11 O15 O16 O17 CONECT F13 1 C11 CONECT F14 1 C11 CONECT O15 2 P12 H15 CONECT O16 2 P12 H16 CONECT O17 1 P12 CONECT C20 4 C5 C21 H201 H202 CONECT C21 3 C20 O24 N25 CONECT O24 1 C21 CONECT N25 3 C21 C26 H25 CONECT C26 4 N25 C27 C7 H26 CONECT C27 3 C26 O30 N31 CONECT O30 1 C27 CONECT N31 3 C27 C32 H31 CONECT C32 4 N31 C33 C35 H32 CONECT C33 3 C32 O34 N40 CONECT O34 1 C33 CONECT C35 4 C32 C37 H351 H352 CONECT C37 3 C35 C56 C60 CONECT N40 3 C33 H401 H402 CONECT C43 3 C46 C50 C7 CONECT C46 3 C43 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C43 C49 H50 CONECT C56 3 C37 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 C65 CONECT C59 3 C58 C60 H59 CONECT C60 3 C37 C59 H60 CONECT C65 4 C58 F66 F67 P68 CONECT F66 1 C65 CONECT F67 1 C65 CONECT P68 4 C65 O69 O70 O71 CONECT O69 1 P68 CONECT O70 2 P68 H70 CONECT O71 2 P68 H71 CONECT C7 4 C26 C43 H7C1 H7C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H15 1 O15 CONECT H16 1 O16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H70 1 O70 CONECT H71 1 O71 CONECT H7C1 1 C7 CONECT H7C2 1 C7 END HET DFJ 75 HETNAM DFJ N-({4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}ACETYL)-L-PHENY HETNAM 2 DFJ LALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMI HETNAM 3 DFJ DE FORMUL DFJ C28 H29 F4 N3 O9 P2 RESIDUE DFK 64 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD2 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT N2 3 C1 CA2 CD3 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 HG21 HG22 CONECT CD3 4 N2 CG2 HD31 HD32 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 4 CA3 O3 CH2 H3 CONECT O3 2 C3 HO3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 CD4 HG31 HG32 CONECT CD4 4 CG3 NE HD41 HD42 CONECT NE 3 CD4 CZ3 HNE CONECT CZ3 3 NE NH1 NH2 CONECT NH1 2 CZ3 HNH1 CONECT NH2 3 CZ3 HN21 HN22 CONECT CH2 4 C3 HH21 HH22 HH23 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 END HET DFK 64 HETSYN DFK D-PHENYLALANYL-PROLYL-ARGINYL-CHLOROMETHANE HETNAM DFK D-PHENYLALANYL-N-[(1S)-4-{[(Z)-AMINO(IMINO)METHYL]AMINO HETNAM 2 DFK }-1-(CHLOROACETYL)BUTYL]-L-PROLINAMIDE FORMUL DFK C21 H34 N6 O3 RESIDUE DFL 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O2 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O1 C10 H9 CONECT O1 2 C5 C9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O4 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O2 1 C7 CONECT O4 2 C13 HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO4 1 O4 END HET DFL 30 HETSYN DFL 4'-HYDROXYFLAVANONE HETNAM DFL 2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE FORMUL DFL C15 H12 O3 RESIDUE DFM 57 CONECT C1 4 C11 F66 F67 P68 CONECT O6 2 P68 HO6 CONECT O7 2 P68 HO7 CONECT O9 1 P68 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 C25 N45 H22 CONECT C25 3 C22 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 H271 H272 CONECT N45 3 C22 C47 H45 CONECT C47 3 N45 C48 O49 CONECT C48 4 C47 N51 C4 H48 CONECT O49 1 C47 CONECT N51 3 C48 C67 H51 CONECT C4 4 C48 C5 H4C1 H4C2 CONECT C5 3 C4 C30 C34 CONECT C30 3 C5 C31 H30 CONECT C31 3 C30 C6 H31 CONECT C6 3 C31 C33 H6 CONECT C33 3 C6 C34 H33 CONECT C34 3 C5 C33 H34 CONECT C67 3 N51 O70 C71 CONECT O70 1 C67 CONECT C71 4 C67 H711 H712 H713 CONECT F66 1 C1 CONECT F67 1 C1 CONECT P68 4 C1 O6 O7 O9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H48 1 C48 CONECT H51 1 N51 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H31 1 C31 CONECT H6 1 C6 CONECT H33 1 C33 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET DFM 57 HETSYN DFM DIFLUOROMETHYLPHOSPHONIC ACID ANALOG HETNAM DFM N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L HETNAM 2 DFM -PHENYLALANINAMIDE FORMUL DFM C21 H24 F2 N3 O6 P1 RESIDUE DFN 50 CONECT C28 4 N22 H281 H282 H283 CONECT N22 3 C28 C48 C21 CONECT C48 3 N22 C19 H48 CONECT C21 3 N22 C24 C20 CONECT C24 3 C21 C31 H24 CONECT C31 3 C24 C29 H31 CONECT C29 3 C31 F39 C23 CONECT F39 1 C29 CONECT C20 3 C21 C23 C19 CONECT C23 3 C29 C20 H23 CONECT C19 3 C48 C20 C01 CONECT C01 3 C19 C02 C05 CONECT C02 3 C01 C03 C08 CONECT C03 3 C02 O06 N04 CONECT O06 1 C03 CONECT N04 3 C03 C05 H04 CONECT C05 3 C01 N04 O07 CONECT O07 1 C05 CONECT C08 3 C02 C09 C13 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 N15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C08 C12 H13 CONECT N15 3 C10 C26 H15 CONECT C26 4 N15 C34 H261 H262 CONECT C34 4 C26 O41 C40 H34 CONECT O41 2 C34 H41 CONECT C40 4 C34 O45 H401 H402 CONECT O45 2 C40 H45 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H48 1 C48 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H23 1 C23 CONECT H04 1 N04 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 N15 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H34 1 C34 CONECT H41 1 O41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H45 1 O45 END HET DFN 50 HETNAM DFN 3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO-1- HETNAM 2 DFN METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE FORMUL DFN C22 H20 F1 N3 O4 RESIDUE DFO 30 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CH 4 CA OH1 OH2 CM CONECT OH1 2 CH HH1 CONECT OH2 2 CH HH2 CONECT CM 4 CH F1 F2 C CONECT F1 1 CM CONECT F2 1 CM CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT HXT 1 OXT END HET DFO 30 HETNAM DFO 2,2-DIFLUORO-3-HYDROSTATINE FORMUL DFO C8 H15 F2 N1 O4 RESIDUE DFP 25 CONECT C1 4 C2 C3 O1P H1 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 C1 H31 H32 H33 CONECT C1' 4 C2' C3' O2P H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT P 4 O1P O2P O3P HP1 CONECT O1P 2 C1 P CONECT O2P 2 C1' P CONECT O3P 1 P CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HP1 1 P END HET DFP 25 HETNAM DFP DIISOPROPYL PHOSPHONATE FORMUL DFP C6 H15 O3 P1 RESIDUE DFQ 45 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C4 HN2 CONECT C4 3 N2 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C17 H11 CONECT C12 3 C8 N13 H12 CONECT N13 2 C12 C14 CONECT C14 3 C10 N13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 O18 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 C21 H19 CONECT C20 4 C19 H20 H20A H20B CONECT C21 3 C19 C22 C28 CONECT C22 3 C21 CL23 C24 CONECT CL23 1 C22 CONECT C24 3 C22 F25 C26 CONECT F25 1 C24 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C21 C27 CL29 CONECT CL29 1 C28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H26 1 C26 CONECT H27 1 C27 END HET DFQ 45 HETSYN DFQ (E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy] HETSYN 2 DFQ -quinolin-3-yl}-n-methyl-acrylamide HETNAM DFQ (2E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]q HETNAM 2 DFQ uinolin-3-yl}-N-methylprop-2-enamide FORMUL DFQ C21 H17 Cl2 F1 N2 O2 RESIDUE DFR 26 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 O1 O4 CONECT C5 4 C4 O5 H51 H52 CONECT C6 4 C1 O6 H61 H62 CONECT C7 4 C3 H71 H72 H73 CONECT O1 2 C1 C4 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET DFR 26 HETNAM DFR 3-DEOXY-3-METHYL-D-FRUCTOSE FORMUL DFR C7 H14 O5 RESIDUE DFS 42 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 N3 N9 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H1 CONECT C5 3 C4 C6 N10 CONECT C6 3 C1 C5 H2 CONECT N7 3 C1 C8 H3 CONECT C8 3 N7 N9 H4 CONECT N9 2 C2 C8 CONECT N10 3 C5 C11 H6 CONECT C11 3 N10 C12 O13 CONECT C12 3 C11 C14 C18 CONECT O13 1 C11 CONECT C14 3 C12 C15 F20 CONECT C15 3 C14 C16 N21 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 H8 CONECT C18 3 C12 C17 F19 CONECT F19 1 C18 CONECT F20 1 C14 CONECT N21 3 C15 S22 H9 CONECT S22 4 N21 C23 O26 O27 CONECT C23 4 S22 C24 H10 H11 CONECT C24 4 C23 C25 H12 H13 CONECT C25 4 C24 H14 H15 H16 CONECT O26 1 S22 CONECT O27 1 S22 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 N7 CONECT H4 1 C8 CONECT H6 1 N10 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 N21 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C25 END HET DFS 42 HETNAM DFS 2,6-difluoro-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-[(prop HETNAM 2 DFS ylsulfonyl)amino]benzamide FORMUL DFS C16 H15 F2 N5 O3 S1 RESIDUE DFT 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' C1 H1' CONECT C2 3 C3 F2 C1 CONECT C4 3 C5 F4 C3 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 C5 C1 H6 CONECT F4 1 C4 CONECT C3 3 C2 C4 H3 CONECT F2 1 C2 CONECT C1 3 C1' C2 C6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT H3 1 C3 END HET DFT 36 HETNAM DFT 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE- HETNAM 2 DFT 5'MONOPHOSPHATE FORMUL DFT C12 H15 F2 O6 P1 RESIDUE DFU 23 CONECT C1 4 C2 N5 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O4 2 C4 HO4 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT N5 3 C1 C5 HN5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HN5 1 N5 END HET DFU 23 HETSYN DFU DEOXYFUCONOJIRIMYCIN HETNAM DFU (2S,3R,4S,5R)-2-METHYLPIPERIDINE-3,4,5-TRIOL FORMUL DFU C6 H13 N1 O3 RESIDUE DFV 31 CONECT C1 3 C2 C6 O3 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O2 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O1 C10 H9 CONECT O1 2 C5 C9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O4 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O2 1 C7 CONECT O3 2 C1 HO3 CONECT O4 2 C13 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DFV 31 HETSYN DFV 5-DEOXYFLAVANONE HETNAM DFV 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE FORMUL DFV C15 H12 O4 RESIDUE DFW 41 CONECT C2 3 N1 N3 H2 CONECT C10 3 C11 O6 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 C4 C1 CONECT N9 3 C4 C8 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT C17 3 C22 C18 H17 CONECT C1 3 C10 C5 C18 CONECT C18 3 C19 C17 C1 CONECT C23 3 C8 O24 O3 CONECT C8 4 N9 C23 H8C1 H8C2 CONECT O24 1 C23 CONECT O3 2 C23 H3 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 N9 CONECT H17 1 C17 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H3 1 O3 END HET DFW 41 HETNAM DFW N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE FORMUL DFW C20 H15 N3 O3 RESIDUE DFX 18 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT F2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DFX 18 HETNAM DFX 1,2-DEOXY-2-FLUORO-XYLOPYRANOSE FORMUL DFX C5 H9 F1 O3 RESIDUE DFY 45 CONECT C2 3 N1 N3 H2 CONECT C10 3 C11 O6 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 C4 C1 CONECT N9 3 C4 C8 CAA CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT C17 3 C22 C18 H17 CONECT C1 3 C10 C5 C18 CONECT C18 3 C19 C17 C1 CONECT C23 4 C8 O24 H231 H232 CONECT C8 4 N9 C23 H8C1 H8C2 CONECT O24 2 C23 H24 CONECT CAA 4 N9 HAA1 HAA2 HAA3 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H24 1 O24 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET DFY 45 HETNAM DFY (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC FORMUL DFY C21 H19 N3 O2 RESIDUE DFZ 43 CONECT C2 3 N1 N3 H2 CONECT C10 3 C11 N90 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N90 CONECT C5 3 C6 C4 C1 CONECT N9 3 C4 C8 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N90 3 C10 C6 H90 CONECT C17 3 C22 C18 H17 CONECT C1 3 C10 C5 C18 CONECT C18 3 C19 C17 C1 CONECT C23 4 C8 O24 H231 H232 CONECT C8 4 N9 C23 H8C1 H8C2 CONECT O24 2 C23 H24 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 N9 CONECT H90 1 N90 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H24 1 O24 END HET DFZ 43 HETNAM DFZ 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE FORMUL DFZ C20 H18 N4 O1 RESIDUE DG 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET DG 37 HETNAM DG 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL DG C10 H14 N5 O7 P1 RESIDUE DG0 43 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C4' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O61 O62 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT O5 2 C1 C5 CONECT C1' 4 O1' C2' O5' H1' CONECT O1' 2 C1' HO1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 3 C5' O61' O62' CONECT O61' 2 C6' H61' CONECT O62' 1 C6' CONECT O5' 2 C1' C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO61 1 O61 CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT H61' 1 O61' END HET DG0 43 HETSYN DG0 DIGALACTURONIC ACID HETNAM DG0 4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranur HETNAM 2 DG0 onic acid FORMUL DG0 C12 H18 O13 RESIDUE DG1 89 CONECT CAT 3 CAR CBN HAT CONECT CAR 3 CAT NAZ HAR CONECT NAZ 2 CAR CAS CONECT CAS 3 NAZ CAU HAS CONECT CAU 3 CAS CBN HAU CONECT CBN 3 CAT CAU CBK CONECT CBK 3 CBN OAD CBT CONECT OAD 1 CBK CONECT CBT 4 CBK CBL CAO HBT CONECT CBL 3 CBT CAQ CBJ CONECT CAQ 3 CBL NBZ HAQ CONECT CBJ 3 CBL OAC NAA CONECT OAC 1 CBJ CONECT NAA 3 CBJ HAA1 HAA2 CONECT CAO 3 CBT CAP HAO CONECT CAP 3 CAO NBZ HAP CONECT NBZ 3 CAQ CAP C1' CONECT C1' 4 NBZ O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PCC CONECT PCC 4 O5' OAM OAF OBI CONECT OAM 2 PCC HOAM CONECT OAF 1 PCC CONECT OBI 2 PCC PCD CONECT PCD 4 OBI OAN OAG OBE CONECT OAN 2 PCD HOAN CONECT OAG 1 PCD CONECT OBE 2 PCD CAY CONECT CAY 4 OBE CBV HAY1 HAY2 CONECT CBV 4 CAY OBG CBS HBV CONECT OBG 2 CBV CBY CONECT CBS 4 CBV OAJ CBW HBS CONECT OAJ 2 CBS HOAJ CONECT CBW 4 CBS OBH CBY HBW CONECT OBH 2 CBW PCB CONECT PCB 4 OBH OAK OAL OAE CONECT OAK 2 PCB HOAK CONECT OAL 2 PCB HOAL CONECT OAE 1 PCB CONECT CBY 4 OBG CBW N9 HBY CONECT N9 3 CBY C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HBT 1 CBT CONECT HAQ 1 CAQ CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOAM 1 OAM CONECT HOAN 1 OAN CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBV 1 CBV CONECT HBS 1 CBS CONECT HOAJ 1 OAJ CONECT HBW 1 CBW CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HBY 1 CBY CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET DG1 89 HETSYN DG1 {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-ISONICOTINOY HETSYN 2 DG1 LPYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}ME HETSYN 3 DG1 THYL [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY HETSYN 4 DG1 -4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN HETSYN 5 DG1 DIPHOSPHATE HETNAM DG1 (4S)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOT HETNAM 2 DG1 IDE FORMUL DG1 C27 H33 N8 O18 P3 RESIDUE DG2 23 CONECT C3 4 C4 O2 C7 H3 CONECT C4 4 C3 O5 H41 H42 CONECT O2 2 C3 P1 CONECT O5 2 C4 P6 CONECT O7 2 C7 H7 CONECT O8 1 C7 CONECT O9 2 P1 H9 CONECT O10 2 P1 H10 CONECT O11 1 P1 CONECT P1 4 O2 O9 O10 O11 CONECT C7 3 C3 O7 O8 CONECT P6 4 O5 O15 O14 O13 CONECT O15 1 P6 CONECT O14 2 P6 H14 CONECT O13 2 P6 H13 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 O7 CONECT H9 1 O9 CONECT H10 1 O10 CONECT H14 1 O14 CONECT H13 1 O13 END HET DG2 23 HETNAM DG2 2,3-DIPHOSPHOGLYCERIC ACID FORMUL DG2 C3 H8 O10 P2 RESIDUE DG3 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET DG3 46 HETNAM DG3 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE FORMUL DG3 C10 H16 N5 O12 P3 RESIDUE DG6 30 CONECT C1 4 O1 C2 HC11 HC12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HO1 1 O1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HO5 1 O5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET DG6 30 HETNAM DG6 2-DEOXY-GLUCITOL-6-PHOSPHATE FORMUL DG6 C6 H15 O8 P1 RESIDUE DG7 65 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CAB 4 CBI HAB HABA HABB CONECT CAC 4 CBI HAC HACA HACB CONECT CAD 4 CBI HAD HADA HADB CONECT OAE 1 CAZ CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF NAS HAG CONECT CAH 3 CAF CBB HAH CONECT CAI 3 CAK CBA HAI CONECT CAJ 3 CAL CBA HAJ CONECT CAK 3 CAI CBD HAK CONECT CAL 3 CAJ CBD HAL CONECT CAM 3 NAS CBB HAM CONECT CAN 3 SAY CBC HAN CONECT CAO 3 CBE CBF HAO CONECT CAP 4 CAQ OAX HAP HAPA CONECT CAQ 4 CAP CBC HAQ HAQA CONECT CAR 4 OAX CBB HAR HARA CONECT NAS 2 CAG CAM CONECT NAT 2 CBC CBG CONECT NAU 2 CBF NBH CONECT NAV 3 CAZ CBE HNAV CONECT NAW 3 CAZ CBG HNAW CONECT OAX 2 CAP CAR CONECT SAY 2 CAN CBG CONECT CAZ 3 OAE NAV NAW CONECT CBA 3 CAA CAI CAJ CONECT CBB 3 CAH CAM CAR CONECT CBC 3 CAN CAQ NAT CONECT CBD 3 CAK CAL NBH CONECT CBE 3 CAO NAV NBH CONECT CBF 3 CAO NAU CBI CONECT CBG 3 NAT NAW SAY CONECT NBH 3 NAU CBD CBE CONECT CBI 4 CAB CAC CAD CBF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAV 1 NAV CONECT HNAW 1 NAW END HET DG7 65 HETSYN DG7 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyr HETSYN 2 DG7 idin-3-ylmethoxy)ethyl)thiazol-2-yl)urea HETNAM DG7 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{ HETNAM 2 DG7 4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea FORMUL DG7 C26 H30 N6 O2 S1 RESIDUE DG8 63 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' C3' O4' H5 CONECT C3' 4 C4' C2' O3' H6 CONECT C2' 4 C3' C1' H7 H8 CONECT C1' 4 C2' O4' N9 H9 CONECT O4' 2 C4' C1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 N24 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H11 H12 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N24 3 C8 C25 H13 CONECT C25 3 N24 C30 C26 CONECT C30 3 C25 C35 C31 CONECT C35 3 C30 C34 C28 CONECT C34 3 C35 C38 C33 CONECT C38 3 C34 C37 C39 CONECT C37 3 C38 C36 H14 CONECT C36 3 C37 C28 H15 CONECT C28 3 C35 C36 C27 CONECT C27 3 C28 C26 H16 CONECT C26 3 C25 C27 H17 CONECT C39 3 C38 C40 H18 CONECT C40 3 C39 C41 H19 CONECT C41 3 C40 C33 H20 CONECT C33 3 C34 C41 C32 CONECT C32 3 C33 C31 H21 CONECT C31 3 C30 C32 H22 CONECT O3' 2 C3' H23 CONECT H2 1 O2P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 C2' CONECT H8 1 C2' CONECT H9 1 C1' CONECT H10 1 N1 CONECT H11 1 N2 CONECT H12 1 N2 CONECT H13 1 N24 CONECT H14 1 C37 CONECT H15 1 C36 CONECT H16 1 C27 CONECT H17 1 C26 CONECT H18 1 C39 CONECT H19 1 C40 CONECT H20 1 C41 CONECT H21 1 C32 CONECT H22 1 C31 CONECT H23 1 O3' CONECT O3P 2 P H25 CONECT H25 1 O3P END HET DG8 63 HETNAM DG8 2'-deoxy-8-(pyren-1-ylamino)guanosine 5'-(dihydrogen ph HETNAM 2 DG8 osphate) FORMUL DG8 C26 H23 N6 O7 P1 RESIDUE DG9 96 CONECT C 4 C1 CA S1P H CONECT N 3 S C3 HN CONECT S 4 N C1 O2P O3P CONECT C1 4 C S H1 H1A CONECT N1 2 C2 C6 CONECT O1 2 C3' HO1 CONECT C2 3 N1 N3 H2 CONECT N2 3 CA HN2 HN2A CONECT O2 2 C2' HO2 CONECT C3 4 N C4' H3 H3A CONECT N3 2 C2 C4 CONECT O3 1 P2A CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N2 CB HA CONECT CB 4 CA CG1 CG2 HB CONECT C1' 4 N9 C2' O4' H1' CONECT S1P 2 C C2P CONECT C2' 4 O2 C1' C3' H2' CONECT P2A 3 O3 O4A O6A CONECT C2P 4 S1P C3P H2P H2PA CONECT O2P 1 S CONECT C3' 4 O1 C2' C4' H3' CONECT C3P 4 C2P N4P H3P H3PA CONECT O3P 1 S CONECT C4' 4 C3 C3' O4' H4' CONECT O4' 2 C1' C4' CONECT O4A 1 P2A CONECT N4P 3 C3P C5P HN4P CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT C7P 4 C6P N8P H7P H7PA CONECT N8P 3 C7P C9P HN8P CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT H 1 C CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3' 1 C3' CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4' 1 C4' CONECT HN4P 1 N4P CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT HN8P 1 N8P CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET DG9 96 HETNAM DG9 5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dim HETNAM 2 DG9 ethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alany HETNAM 3 DG9 l}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)- HETNAM 4 DG9 5'-deoxyadenosine FORMUL DG9 C27 H46 N9 O11 P1 S2 RESIDUE DGA 120 CONECT CA1 3 CA2 OA1 OG1 CONECT CA2 4 CA1 CA3 HA21 HA22 CONECT CA3 4 CA2 CA4 HA31 HA32 CONECT CA4 4 CA3 CA5 HA41 HA42 CONECT CA5 4 CA4 CA6 HA51 HA52 CONECT CA6 4 CA5 CA7 HA61 HA62 CONECT CA7 4 CA6 CA8 HA71 HA72 CONECT CA8 4 CA7 CA9 HA81 HA82 CONECT CA9 4 CA8 CAA HA91 HA92 CONECT CAA 4 CA9 CBA HAT1 HAT2 CONECT CBA 4 CAA CCA HAE1 HAE2 CONECT CCA 4 CBA CDA HAW1 HAW2 CONECT CDA 4 CCA CEA HAH1 HAH2 CONECT CEA 4 CDA CFA HAF1 HAF2 CONECT CFA 4 CEA CGA HAN1 HAN2 CONECT CGA 4 CFA CHA HAS1 HAS2 CONECT CHA 4 CGA CIA HAV1 HAV2 CONECT CIA 4 CHA HAG1 HAG2 HAG3 CONECT OA1 1 CA1 CONECT CB1 3 CB2 OB1 OG2 CONECT CB2 4 CB1 CB3 HB21 HB22 CONECT CB3 4 CB2 CB4 HB31 HB32 CONECT CB4 4 CB3 CB5 HB41 HB42 CONECT CB5 4 CB4 CB6 HB51 HB52 CONECT CB6 4 CB5 CB7 HB61 HB62 CONECT CB7 4 CB6 CB8 HB71 HB72 CONECT CB8 4 CB7 CB9 HB81 HB82 CONECT CB9 4 CB8 CAB HB91 HB92 CONECT CAB 4 CB9 CBB HBT1 HBT2 CONECT CBB 4 CAB CCB HBE1 HBE2 CONECT CCB 4 CBB CDB HBW1 HBW2 CONECT CDB 4 CCB CEB HBH1 HBH2 CONECT CEB 4 CDB CFB HBF1 HBF2 CONECT CFB 4 CEB CGB HBN1 HBN2 CONECT CGB 4 CFB CHB HBS1 HBS2 CONECT CHB 4 CGB CIB HBV1 HBV2 CONECT CIB 4 CHB HBG1 HBG2 HBG3 CONECT OB1 1 CB1 CONECT OG1 2 CA1 CG1 CONECT CG1 4 OG1 CG2 HG11 HG12 CONECT CG2 4 CG1 OG2 CG3 HG2 CONECT OG2 2 CB1 CG2 CONECT CG3 4 CG2 OXT HG31 HG32 CONECT OXT 2 CG3 HXT CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA81 1 CA8 CONECT HA82 1 CA8 CONECT HA91 1 CA9 CONECT HA92 1 CA9 CONECT HAT1 1 CAA CONECT HAT2 1 CAA CONECT HAE1 1 CBA CONECT HAE2 1 CBA CONECT HAW1 1 CCA CONECT HAW2 1 CCA CONECT HAH1 1 CDA CONECT HAH2 1 CDA CONECT HAF1 1 CEA CONECT HAF2 1 CEA CONECT HAN1 1 CFA CONECT HAN2 1 CFA CONECT HAS1 1 CGA CONECT HAS2 1 CGA CONECT HAV1 1 CHA CONECT HAV2 1 CHA CONECT HAG1 1 CIA CONECT HAG2 1 CIA CONECT HAG3 1 CIA CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HB81 1 CB8 CONECT HB82 1 CB8 CONECT HB91 1 CB9 CONECT HB92 1 CB9 CONECT HBT1 1 CAB CONECT HBT2 1 CAB CONECT HBE1 1 CBB CONECT HBE2 1 CBB CONECT HBW1 1 CCB CONECT HBW2 1 CCB CONECT HBH1 1 CDB CONECT HBH2 1 CDB CONECT HBF1 1 CEB CONECT HBF2 1 CEB CONECT HBN1 1 CFB CONECT HBN2 1 CFB CONECT HBS1 1 CGB CONECT HBS2 1 CGB CONECT HBV1 1 CHB CONECT HBV2 1 CHB CONECT HBG1 1 CIB CONECT HBG2 1 CIB CONECT HBG3 1 CIB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG2 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HXT 1 OXT END HET DGA 120 HETNAM DGA DIACYL GLYCEROL FORMUL DGA C39 H76 O5 RESIDUE DGB 60 CONECT CAK 3 CAF CBA HAK CONECT CAF 3 CAK CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAL HAG CONECT CAL 3 CAG CBA HAL CONECT CBA 3 CAK CAL CAY CONECT CAY 3 CBA OAB NBC CONECT OAB 1 CAY CONECT NBC 3 CAY CAU CAT CONECT CAU 4 NBC CAS HAU1 HAU2 CONECT CAS 4 CAU CBB HAS1 HAS2 CONECT CAT 4 NBC CAR HAT1 HAT2 CONECT CAR 4 CAT CBB HAR1 HAR2 CONECT CBB 4 CAS CAR CAQ HBB CONECT CAQ 4 CBB CAO HAQ1 HAQ2 CONECT CAO 4 CAQ CAN HAO1 HAO2 CONECT CAN 4 CAO CAP HAN1 HAN2 CONECT CAP 4 CAN NAW HAP1 HAP2 CONECT NAW 3 CAP CAX HAW CONECT CAX 3 NAW OAA CAC CONECT OAA 1 CAX CONECT CAC 4 CAX CAD HAC1 HAC2 CONECT CAD 4 CAC CAZ HAD1 HAD2 CONECT CAZ 3 CAD CAJ CAM CONECT CAJ 3 CAZ CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH NAV HAI CONECT NAV 2 CAI CAM CONECT CAM 3 CAZ NAV HAM CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBB 1 CBB CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAW 1 NAW CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAM 1 CAM END HET DGB 60 HETSYN DGB FK-866 HETNAM DGB N-[4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL]-3-PYRIDIN-3-YLPROP HETNAM 2 DGB ANAMIDE FORMUL DGB C24 H31 N3 O2 RESIDUE DGC 20 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HB CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HC CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 2 C6 H6A CONECT O6B 1 C6 CONECT O1 2 C1 HA CONECT H1 1 C1 CONECT H2 1 C2 CONECT HB 1 O2 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H4 1 C4 CONECT H6A 1 O6A CONECT HA 1 O1 END HET DGC 20 HETNAM DGC 4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRANURONIC ACID FORMUL DGC C6 H8 O6 RESIDUE DGD 162 CONECT C1A 3 C2A O1A O1G CONECT C2A 4 C1A C3A HA21 HA22 CONECT C3A 4 C2A C4A HA31 HA32 CONECT C4A 4 C3A C5A HA41 HA42 CONECT C5A 4 C4A C6A HA51 HA52 CONECT C6A 4 C5A C7A HA61 HA62 CONECT C7A 4 C6A C8A HA71 HA72 CONECT C8A 4 C7A C9A HA81 HA82 CONECT C9A 4 C8A CAA HA91 HA92 CONECT CAA 4 C9A CBA HAT1 HAT2 CONECT CBA 4 CAA CCA HAE1 HAE2 CONECT CCA 4 CBA CDA HAW1 HAW2 CONECT CDA 4 CCA CEA HAH1 HAH2 CONECT CEA 4 CDA CFA HAF1 HAF2 CONECT CFA 4 CEA CGA HAN1 HAN2 CONECT CGA 4 CFA CHA HAS1 HAS2 CONECT CHA 4 CGA CIA HAV1 HAV2 CONECT CIA 4 CHA HAG1 HAG2 HAG3 CONECT O1A 1 C1A CONECT C1B 3 C2B O1B O2G CONECT C2B 4 C1B C3B HB21 HB22 CONECT C3B 4 C2B C4B HB31 HB32 CONECT C4B 4 C3B C5B HB41 HB42 CONECT C5B 4 C4B C6B HB51 HB52 CONECT C6B 4 C5B C7B HB61 HB62 CONECT C7B 4 C6B C8B HB71 HB72 CONECT C8B 4 C7B C9B HB81 HB82 CONECT C9B 4 C8B CAB HB91 HB92 CONECT CAB 4 C9B CBB HBT1 HBT2 CONECT CBB 4 CAB CCB HBE1 HBE2 CONECT CCB 4 CBB CDB HBW1 HBW2 CONECT CDB 4 CCB CEB HBH1 HBH2 CONECT CEB 4 CDB CFB HBF1 HBF2 CONECT CFB 4 CEB CGB HBN1 HBN2 CONECT CGB 4 CFB CHB HBS1 HBS2 CONECT CHB 4 CGB CIB HBV1 HBV2 CONECT CIB 4 CHB HBG1 HBG2 HBG3 CONECT O1B 1 C1B CONECT O1G 2 C1A C1G CONECT C1G 4 O1G C2G HG11 HG12 CONECT C2G 4 C1G O2G C3G HG2 CONECT O2G 2 C1B C2G CONECT C3G 4 C2G O3G HG31 HG32 CONECT O3G 2 C3G C1D CONECT C1D 4 O3G C2D O6D HD1 CONECT C2D 4 C1D O2D C3D HD2 CONECT O2D 2 C2D HO2D CONECT C3D 4 C2D O3D C4D HD3 CONECT O3D 2 C3D HO3D CONECT C4D 4 C3D O4D C5D HD4 CONECT O4D 2 C4D HO4D CONECT C5D 4 C4D C6D O6D HD5 CONECT O5D 2 C6D C1E CONECT C6D 4 C5D O5D HD61 HD62 CONECT O6D 2 C1D C5D CONECT C1E 4 O5D C2E O6E HE1 CONECT C2E 4 C1E O2E C3E HE2 CONECT O2E 2 C2E HO2E CONECT C3E 4 C2E O3E C4E HE3 CONECT O3E 2 C3E HO3E CONECT C4E 4 C3E O4E C5E HE4 CONECT O4E 2 C4E HO4E CONECT C5E 4 C4E O6E C6E HE5 CONECT O6E 2 C1E C5E CONECT C6E 4 C5E O5E HE61 HE62 CONECT O5E 2 C6E HO5E CONECT HA21 1 C2A CONECT HA22 1 C2A CONECT HA31 1 C3A CONECT HA32 1 C3A CONECT HA41 1 C4A CONECT HA42 1 C4A CONECT HA51 1 C5A CONECT HA52 1 C5A CONECT HA61 1 C6A CONECT HA62 1 C6A CONECT HA71 1 C7A CONECT HA72 1 C7A CONECT HA81 1 C8A CONECT HA82 1 C8A CONECT HA91 1 C9A CONECT HA92 1 C9A CONECT HAT1 1 CAA CONECT HAT2 1 CAA CONECT HAE1 1 CBA CONECT HAE2 1 CBA CONECT HAW1 1 CCA CONECT HAW2 1 CCA CONECT HAH1 1 CDA CONECT HAH2 1 CDA CONECT HAF1 1 CEA CONECT HAF2 1 CEA CONECT HAN1 1 CFA CONECT HAN2 1 CFA CONECT HAS1 1 CGA CONECT HAS2 1 CGA CONECT HAV1 1 CHA CONECT HAV2 1 CHA CONECT HAG1 1 CIA CONECT HAG2 1 CIA CONECT HAG3 1 CIA CONECT HB21 1 C2B CONECT HB22 1 C2B CONECT HB31 1 C3B CONECT HB32 1 C3B CONECT HB41 1 C4B CONECT HB42 1 C4B CONECT HB51 1 C5B CONECT HB52 1 C5B CONECT HB61 1 C6B CONECT HB62 1 C6B CONECT HB71 1 C7B CONECT HB72 1 C7B CONECT HB81 1 C8B CONECT HB82 1 C8B CONECT HB91 1 C9B CONECT HB92 1 C9B CONECT HBT1 1 CAB CONECT HBT2 1 CAB CONECT HBE1 1 CBB CONECT HBE2 1 CBB CONECT HBW1 1 CCB CONECT HBW2 1 CCB CONECT HBH1 1 CDB CONECT HBH2 1 CDB CONECT HBF1 1 CEB CONECT HBF2 1 CEB CONECT HBN1 1 CFB CONECT HBN2 1 CFB CONECT HBS1 1 CGB CONECT HBS2 1 CGB CONECT HBV1 1 CHB CONECT HBV2 1 CHB CONECT HBG1 1 CIB CONECT HBG2 1 CIB CONECT HBG3 1 CIB CONECT HG11 1 C1G CONECT HG12 1 C1G CONECT HG2 1 C2G CONECT HG31 1 C3G CONECT HG32 1 C3G CONECT HD1 1 C1D CONECT HD2 1 C2D CONECT HO2D 1 O2D CONECT HD3 1 C3D CONECT HO3D 1 O3D CONECT HD4 1 C4D CONECT HO4D 1 O4D CONECT HD5 1 C5D CONECT HD61 1 C6D CONECT HD62 1 C6D CONECT HE1 1 C1E CONECT HE2 1 C2E CONECT HO2E 1 O2E CONECT HE3 1 C3E CONECT HO3E 1 O3E CONECT HE4 1 C4E CONECT HO4E 1 O4E CONECT HE5 1 C5E CONECT HE61 1 C6E CONECT HE62 1 C6E CONECT HO5E 1 O5E END HET DGD 162 HETNAM DGD DIGALACTOSYL DIACYL GLYCEROL (DGDG) FORMUL DGD C51 H96 O15 RESIDUE DGG 125 CONECT C16 4 C15 H161 H162 H163 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 HC91 HC92 CONECT C8 4 C9 C7 HC81 HC82 CONECT C7 4 C8 C6 HC71 HC72 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 C4 HC51 HC52 CONECT C4 4 C5 C3 HC41 HC42 CONECT C3 4 C4 C2 HC31 HC32 CONECT C2 4 C3 C1 HC21 HC22 CONECT C1 3 C2 O1 O17 CONECT O1 1 C1 CONECT O17 2 C1 C17 CONECT C17 4 O17 C19 H171 H172 CONECT C19 4 C17 O19 C18 H191 CONECT O19 2 C19 C21 CONECT C21 3 O19 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C39 H291 CONECT C30 4 C29 C39 C31 H301 CONECT C39 4 C29 C30 H391 H392 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT C18 4 C19 OP2 H181 H182 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 2 P HOP1 CONECT OP2 2 C18 P CONECT OP3 1 P CONECT OP4 2 P C40 CONECT C40 4 OP4 C41 H401 H402 CONECT C41 4 C40 O42 C43 H411 CONECT O42 2 C41 H421 CONECT C43 4 C41 O44 H431 H432 CONECT O44 2 C43 H441 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HOP1 1 OP1 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H421 1 O42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 O44 END HET DGG 125 HETNAM DGG 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCT HETNAM 2 DGG ANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL FORMUL DGG C39 H75 O10 P1 RESIDUE DGH 21 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C C1 HB CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 HA CONECT C3 3 C2 C4 HD CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HE CONECT C5 3 C4 C6 HF CONECT C6 3 C1 C5 HC CONECT OXT 2 C HG CONECT HN1 1 N CONECT HA2 1 N CONECT HB 1 CA CONECT HA 1 C2 CONECT HD 1 C3 CONECT HE 1 O4 CONECT HF 1 C5 CONECT HC 1 C6 CONECT HG 1 OXT END HET DGH 21 HETNAM DGH (2R)-AMINO(4-HYDROXYPHENYL)ACETIC ACID FORMUL DGH C8 H9 N1 O3 RESIDUE DGI 42 CONECT O1B 1 PB CONECT PB 4 O1B O2B O3B O3A CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET DGI 42 HETNAM DGI 2'-DEOXYGUANOSINE-5'-DIPHOSPHATE FORMUL DGI C10 H15 N5 O10 P2 RESIDUE DGJ 24 CONECT C1 4 C2 N5 H1 H1A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C1 C5 HN5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET DGJ 24 HETSYN DGJ 1-deoxygalactonojirimycin HETNAM DGJ (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol FORMUL DGJ C6 H13 N1 O4 RESIDUE DGL 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET DGL 19 HETNAM DGL D-GLUTAMIC ACID FORMUL DGL C5 H9 N1 O4 RESIDUE DGM 22 CONECT C1 3 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET DGM 22 HETNAM DGM D-GLUCOPYRANOSYLIUM FORMUL DGM C6 H11 O5 1+ RESIDUE DGN 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE21 HE22 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 END HET DGN 20 HETNAM DGN D-GLUTAMINE FORMUL DGN C5 H10 N2 O3 RESIDUE DGP 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET DGP 37 HETNAM DGP 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL DGP C10 H14 N5 O7 P1 RESIDUE DGQ 67 CONECT NA 3 CC CD HNA CONECT OA 1 CC CONECT NB 3 CH CJ HNB CONECT OB 2 CI HOB CONECT CC 3 NA OA CB CONECT NC 3 CJ CK HNC CONECT OC 1 CI CONECT CD 4 NA CE HD HDA CONECT OD 1 CJ CONECT CE 4 CD CF HE HEA CONECT OE 2 CO HOE CONECT CF 4 CE CG HF HFA CONECT OF 1 CO CONECT CG 4 CF CH HG HGA CONECT OG 2 CM HOG CONECT CH 4 NB CG CI HH CONECT OH 1 CM CONECT CI 3 OB OC CH CONECT CJ 3 NB NC OD CONECT CK 4 NC CL CM HK CONECT CL 4 CK CN HL HLA CONECT CM 3 OG OH CK CONECT CN 4 CL CO HN HND CONECT CO 3 OE OF CN CONECT HNA 1 NA CONECT HNB 1 NB CONECT HNC 1 NC CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HF 1 CF CONECT HFA 1 CF CONECT HG 1 CG CONECT HGA 1 CG CONECT HH 1 CH CONECT HK 1 CK CONECT HL 1 CL CONECT HLA 1 CL CONECT HN 1 CN CONECT HND 1 CN CONECT HOB 1 OB CONECT HOE 1 OE CONECT HOG 1 OG CONECT HCA 1 CA CONECT HB1 1 B1 CONECT HB2 1 B2 CONECT HB3 1 B3 CONECT HB4 1 B4 CONECT HB5 1 B5 CONECT HB6 1 B6 CONECT HB7 1 B7 CONECT HB8 1 B8 CONECT HB9 1 B9 CONECT HB0 1 B10 END HET DGQ 67 HETSYN DGQ DCCBL HETNAM DGQ (S)-2-(3-((S)-1-carboxy-5-(1,2-dicarba-closo-dodecarbor HETNAM 2 DGQ anylamido) pentyl)ureido)pentanedioic acid FORMUL DGQ C15 H31 B10 N3 O8 RESIDUE DGR 26 CONECT OAA 2 CAN HAA CONECT CAN 3 OAA OAD CAE CONECT OAD 1 CAN CONECT CAE 3 CAN CAF HAE CONECT CAF 3 CAE CAO HAF CONECT CAO 3 CAF OAB NAL CONECT OAB 1 CAO CONECT NAL 3 CAO NAM HAL CONECT NAM 3 NAL CAP HAM CONECT CAP 3 NAM OAC CAQ CONECT OAC 1 CAP CONECT CAQ 3 CAP CAI CAJ CONECT CAI 3 CAQ CAG HAI CONECT CAG 3 CAI CAH HAG CONECT CAH 3 CAG NAK HAH CONECT NAK 2 CAH CAJ CONECT CAJ 3 CAQ NAK HAJ CONECT HAA 1 OAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAL 1 NAL CONECT HAM 1 NAM CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAH 1 CAH END HET DGR 26 HETNAM DGR (E)-4-(2-Nicotinoylhydrazinyl)-4-oxobut-2-enoic acid FORMUL DGR C10 H9 N3 O4 RESIDUE DGS 25 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O3 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 S CONECT O3 2 C3 C6 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O7 2 S HO7 CONECT O8 1 S CONECT O9 1 S CONECT S 4 O2 O7 O8 O9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO7 1 O7 END HET DGS 25 HETNAM DGS 3,6-ANHYDRO-D-GALACTOSE-2-SULFATE FORMUL DGS C6 H10 O8 S1 RESIDUE DGT 47 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG HO1G CONECT O2G 2 PG HO2G CONECT O3G 1 PG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H16 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO1G 1 O1G CONECT HO2G 1 O2G CONECT HO1B 1 O1B CONECT HO1A 1 O1A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H16 1 N1 END HET DGT 47 HETNAM DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE FORMUL DGT C10 H16 N5 O13 P3 RESIDUE DGU 23 CONECT OAA 1 CAE CONECT OAB 2 CAF HOAB CONECT OAC 2 CAI HOAC CONECT OAD 2 CAJ HOAD CONECT CAE 3 OAA CAF HAE CONECT CAF 4 OAB CAE CAG HAF CONECT CAG 4 CAF CAH OAK HAG CONECT CAH 4 CAG CAI OAL HAH CONECT CAI 4 OAC CAH CAJ HAI CONECT CAJ 3 OAD CAI OAM CONECT OAK 2 CAG HOAK CONECT OAL 2 CAH HOAL CONECT OAM 1 CAJ CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HOAK 1 OAK CONECT HOAL 1 OAL END HET DGU 23 HETSYN DGU D-Galacturonate HETNAM DGU D-galacturonic acid FORMUL DGU C6 H10 O7 RESIDUE DGX 119 CONECT C1 4 C2 C10 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C1X CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 O14 C15 CONECT O14 2 C14 HO14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT C1X 4 O3 C2X O5X H1X CONECT C1Y 4 C2Y O4X O5Y H1Y CONECT C1Z 4 C2Z O4Y O5Z H1Z CONECT C20 3 C17 C21 C22 CONECT C21 4 C20 O21 H21 H21A CONECT O21 2 C21 C23 CONECT C22 3 C20 C23 H22 CONECT C23 3 O21 C22 O23 CONECT O23 1 C23 CONECT C2X 4 C1X C3X H2X H2XA CONECT C2Y 4 C1Y C3Y H2Y H2YA CONECT C2Z 4 C1Z C3Z H2Z H2ZA CONECT C3X 4 C2X O3X C4X H3X CONECT O3X 2 C3X HO3X CONECT C3Y 4 C2Y O3Y C4Y H3Y CONECT O3Y 2 C3Y HO3Y CONECT C3Z 4 C2Z O3Z C4Z H3Z CONECT O3Z 2 C3Z HO3Z CONECT C4X 4 C3X O4X C5X H4X CONECT O4X 2 C1Y C4X CONECT C4Y 4 C3Y O4Y C5Y H4Y CONECT O4Y 2 C1Z C4Y CONECT C4Z 4 C3Z O4Z C5Z H4Z CONECT O4Z 2 C4Z HO4Z CONECT C5X 4 C4X O5X C6X H5X CONECT O5X 2 C1X C5X CONECT C5Y 4 C4Y O5Y C6Y H5Y CONECT O5Y 2 C1Y C5Y CONECT C5Z 4 C4Z O5Z C6Z H5Z CONECT O5Z 2 C1Z C5Z CONECT C6X 4 C5X H6X H6XA H6XB CONECT C6Y 4 C5Y H6Y H6YA H6YB CONECT C6Z 4 C5Z H6Z H6ZA H6ZB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H1X 1 C1X CONECT H1Y 1 C1Y CONECT H1Z 1 C1Z CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H2X 1 C2X CONECT H2XA 1 C2X CONECT H2Y 1 C2Y CONECT H2YA 1 C2Y CONECT H2Z 1 C2Z CONECT H2ZA 1 C2Z CONECT H3X 1 C3X CONECT HO3X 1 O3X CONECT H3Y 1 C3Y CONECT HO3Y 1 O3Y CONECT H3Z 1 C3Z CONECT HO3Z 1 O3Z CONECT H4X 1 C4X CONECT H4Y 1 C4Y CONECT H4Z 1 C4Z CONECT HO4Z 1 O4Z CONECT H5X 1 C5X CONECT H5Y 1 C5Y CONECT H5Z 1 C5Z CONECT H6X 1 C6X CONECT H6XA 1 C6X CONECT H6XB 1 C6X CONECT H6Y 1 C6Y CONECT H6YA 1 C6Y CONECT H6YB 1 C6Y CONECT H6Z 1 C6Z CONECT H6ZA 1 C6Z CONECT H6ZB 1 C6Z END HET DGX 119 HETNAM DGX DIGOXIN FORMUL DGX C41 H64 O14 RESIDUE DGY 13 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 H3 CONECT C3 4 C2 O4 H3C1 H3C2 CONECT O4 2 C3 H4 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 O3 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 O4 END HET DGY 13 HETNAM DGY (2R)-2,3-DIHYDROXYPROPANOIC ACID FORMUL DGY C3 H6 O4 RESIDUE DGZ 141 CONECT C1 2 C2 H1 CONECT N1 3 C6 C7 HN1 CONECT O1 1 C6 CONECT C2 2 C1 C3 CONECT N2 3 C11 C12 HN2 CONECT O2 1 C12 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C13 C28 HN3 CONECT O3 1 C19 CONECT C4 4 C3 C5 H4 H4A CONECT N4 3 C33 C34 HN4 CONECT O4 1 C28 CONECT C5 4 C4 C6 H5 H5A CONECT N5 3 C35 C47 HN5 CONECT O5 2 C29 C30 CONECT C6 3 N1 O1 C5 CONECT N6 3 C49 HN6 HN6A CONECT O6 2 C31 C32 CONECT C7 4 N1 C8 H7 H7A CONECT N7 3 C57 HN7 HN7A CONECT O7 1 C34 CONECT C8 4 C7 C9 H8 H8A CONECT O8 1 C47 CONECT C9 4 C8 C10 H9 H9A CONECT O9 2 C48 HO9 CONECT C10 4 C9 C11 H10 H10A CONECT O10 1 C57 CONECT C11 4 N2 C10 C57 H11 CONECT C12 3 N2 O2 C13 CONECT C13 4 N3 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 C27 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C26 CONECT C19 3 O3 C18 C20 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C18 C27 H26 CONECT C27 3 C15 C26 H27 CONECT C28 3 N3 O4 C29 CONECT C29 4 O5 C28 H29 H29A CONECT C30 4 O5 C31 H30 H30A CONECT C31 4 O6 C30 H31 H31A CONECT C32 4 O6 C33 H32 H32A CONECT C33 4 N4 C32 H33 H33A CONECT C34 3 N4 O7 C35 CONECT C35 4 N5 C34 C36 H35 CONECT C36 4 C35 C37 H36 H36A CONECT C37 3 C36 C38 C46 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 C46 CONECT C46 3 C37 C45 H46 CONECT C47 3 N5 O8 C48 CONECT C48 4 O9 C47 C49 H48 CONECT C49 4 N6 C48 C50 H49 CONECT C50 4 C49 C51 H50 H50A CONECT C51 3 C50 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C51 C55 H56 CONECT C57 3 N7 O10 C11 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 END HET DGZ 141 HETNAM DGZ N-((2R,3S,6S,18S,21S)-2-amino-18-(4-benzoylbenzyl)-21-c HETNAM 2 DGZ arbamoyl-3-hydroxy-6-(naphthalen-2-ylmethyl)-4,7,16,19- HETNAM 3 DGZ tetraoxo-1-phenyl-11,14-dioxa-5,8,17,20-tetraazapentaco HETNAM 4 DGZ san-25-yl)hex-5-ynamide FORMUL DGZ C57 H67 N7 O10 RESIDUE DH1 47 CONECT C16 4 O1 H161 H162 H163 CONECT O1 2 C16 C2' CONECT C2' 3 O1 C3' C1' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C52 CONECT C52 4 O5' C1 H521 H522 CONECT C1 4 C52 C3 H11 H12 CONECT C3 4 C1 C7 H31 H32 CONECT C7 4 C3 C8 H71 H72 CONECT C8 3 C7 O9 O10 CONECT O9 2 C8 HO9 CONECT O10 1 C8 CONECT C6' 3 C5' C1' H6' CONECT C1' 3 C2' C6' C51 CONECT C51 4 C1' C5 H511 H512 CONECT C5 3 C51 C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N4 CONECT N4 3 C4 HN41 HN42 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H521 1 C52 CONECT H522 1 C52 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO9 1 O9 CONECT H6' 1 C6' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H6 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET DH1 47 HETNAM DH1 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PY HETNAM 2 DH1 RIMIDINE FORMUL DH1 C17 H22 N4 O4 RESIDUE DH2 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O30 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 HB CONECT C6 3 C1 C5 O29 CONECT C9 3 C3 C10 O13 CONECT C10 4 C9 C11 O27 HD CONECT C11 4 C10 C14 O12 H11 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 O23 CONECT C19 3 C14 C18 H19 CONECT O12 2 C4 C11 CONECT O13 1 C9 CONECT O23 2 C18 H23 CONECT O24 2 C17 H24 CONECT O27 2 C10 H27 CONECT O29 2 C6 HC CONECT O30 2 C2 HA CONECT H1 1 C1 CONECT HB 1 C5 CONECT HD 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H23 1 O23 CONECT H24 1 O24 CONECT H27 1 O27 CONECT HC 1 O29 CONECT HA 1 O30 END HET DH2 34 HETSYN DH2 (2S,3S)-TRANS-DIHYDROQUERCETIN HETNAM DH2 (2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DI HETNAM 2 DH2 HYDRO-4H-CHROMEN-4-ONE FORMUL DH2 C15 H12 O7 RESIDUE DH3 49 CONECT N4 3 C4 HN41 HN42 CONECT C4 3 N4 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C51 CONECT C51 4 C5 C1' H511 H512 CONECT C1' 3 C51 C6' C2' CONECT C6' 3 C1' C52 H6' CONECT C52 3 C6' C53 C4' CONECT C53 2 C52 C54 CONECT C54 2 C53 C1 CONECT C1 4 C54 C3 H11 H12 CONECT C3 4 C1 C7 H31 H32 CONECT C7 4 C3 C8 H71 H72 CONECT C8 3 C7 O10 O9 CONECT O10 1 C8 CONECT O9 2 C8 HO9 CONECT C4' 3 C52 O5 C3' CONECT O5 2 C4' C5' CONECT C5' 4 O5 H5'1 H5'2 H5'3 CONECT C3' 3 C4' O4 C2' CONECT O4 2 C3' C4B CONECT C4B 4 O4 H4'1 H4'2 H4'3 CONECT C2' 3 C1' C3' H2' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H6 1 C6 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H6' 1 C6' CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO9 1 O9 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H4'1 1 C4B CONECT H4'2 1 C4B CONECT H4'3 1 C4B CONECT H2' 1 C2' END HET DH3 49 HETNAM DH3 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNY HETNAM 2 DH3 L)]BENZYL PYRIMIDINE FORMUL DH3 C19 H22 N4 O4 RESIDUE DH4 47 CONECT C 3 O CA H1 CONECT N 2 CA CAC CONECT O 1 C CONECT CA 4 C N H2 C6 CONECT CAC 3 N NAL H4 CONECT CAE 4 CAF CAG H5 H6 CONECT CAF 4 CAE CAH H7 H8 CONECT CAG 4 CAE CAI H9 H10 CONECT CAH 4 CAF CAJ H11 H12 CONECT CAI 4 CAG NAL H13 H14 CONECT CAJ 4 CAH NAL H15 H16 CONECT NAL 3 CAC CAI CAJ CONECT H1 1 C CONECT H2 1 CA CONECT H4 1 CAC CONECT H5 1 CAE CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAF CONECT H9 1 CAG CONECT H10 1 CAG CONECT H11 1 CAH CONECT H12 1 CAH CONECT H13 1 CAI CONECT H14 1 CAI CONECT H15 1 CAJ CONECT H16 1 CAJ CONECT N1 3 C3 C6 H3 CONECT C3 4 N1 C4 H18 C5 CONECT C4 4 C3 S1 C1 C2 CONECT S1 2 C4 C6 CONECT C6 4 CA N1 S1 H24 CONECT H3 1 N1 CONECT H18 1 C3 CONECT H24 1 C6 CONECT C1 4 C4 H17 H20 H21 CONECT C2 4 C4 H22 H23 H25 CONECT H17 1 C1 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H25 1 C2 CONECT C5 3 C3 O1 O2 CONECT O1 2 C5 H26 CONECT O2 1 C5 CONECT H26 1 O1 END HET DH4 47 HETSYN DH4 Mecillinam, bound form HETNAM DH4 2-[(1R)-1-{[(E)-azepan-1-ylmethylidene]amino}-2-oxoethy HETNAM 2 DH4 l]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid FORMUL DH4 C15 H25 N3 O3 S1 RESIDUE DH7 76 CONECT C1 4 C24 H1 H2 H3 CONECT C2 4 C24 H4 H5 H6 CONECT C3 4 C25 H7 H8 H9 CONECT C4 4 C26 H10 H11 H12 CONECT C5 4 C27 H13 H14 H15 CONECT C6 4 C28 H16 H17 H18 CONECT C7 4 C29 H19 H20 H21 CONECT C8 3 C9 C10 H22 CONECT C9 3 C8 C11 H23 CONECT C10 2 C8 C26 CONECT C11 2 C9 C27 CONECT C12 3 C16 C24 H24 CONECT C13 3 C17 C25 H25 CONECT C14 3 C18 C28 H26 CONECT C15 3 C19 C29 H27 CONECT C16 4 C12 C22 H28 H29 CONECT C17 4 C13 C23 H30 H31 CONECT C18 4 C14 C20 H32 H33 CONECT C19 4 C15 C21 H34 H35 CONECT C20 4 C18 C26 H36 H37 CONECT C21 4 C19 C27 H38 H39 CONECT C22 4 C16 C28 H40 H41 CONECT C23 4 C17 C29 H42 H43 CONECT C24 3 C1 C2 C12 CONECT C25 3 C3 C13 C30 CONECT C26 3 C4 C10 C20 CONECT C27 3 C5 C11 C21 CONECT C28 3 C6 C14 C22 CONECT C29 3 C7 C15 C23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C7 CONECT H21 1 C7 CONECT H22 1 C8 CONECT H23 1 C9 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C23 CONECT H43 1 C23 CONECT C30 4 C25 H44 H45 H46 CONECT H44 1 C30 CONECT H45 1 C30 CONECT H46 1 C30 END HET DH7 76 HETSYN DH7 dehydrosqualene HETNAM DH7 (6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2, HETNAM 2 DH7 6,10,11,13,14,18,22-octaene FORMUL DH7 C30 H46 RESIDUE DH8 71 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CBG CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAA 4 CAH HAA HAAA HAAB CONECT CAB 4 CAT HAB HABA HABB CONECT OAC 1 CAT CONECT CAH 3 CAA CAU HAH CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CAL HAJ CONECT CAK 3 CAI CAW HAK CONECT CAL 3 CAJ CAX HAL CONECT CAN 4 CBC CBD HAN HANA CONECT CAO 4 CBF CBK HAO HAOA CONECT NAP 3 CAV CAW HNAP CONECT OAQ 2 CAT CBH CONECT CAT 3 CAB OAC OAQ CONECT CAU 3 CAH CBC CBG CONECT CAV 4 NAP CBD CBK HAV CONECT CAW 3 CAK NAP CAX CONECT CAX 3 CAL CAW CBK CONECT CBC 4 CAN CAU CBI HBC CONECT CBD 4 CAN CAV NBJ HBD CONECT CBF 4 CAO CBI NBJ HBF CONECT CBG 4 O1 CAU NBJ HBG CONECT CBH 4 OAQ CBI CBK HBH CONECT CBI 4 CBC CBF CBH HBI CONECT NBJ 3 CBD CBF CBG CONECT CBK 4 CAO CAV CAX CBH CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HAV 1 CAV CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI END HET DH8 71 HETNAM DH8 (2beta,7beta,16S,17R,19E,21beta)-21-(beta-D-glucopyrano HETNAM 2 DH8 syloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate FORMUL DH8 C27 H34 N2 O8 RESIDUE DH9 91 CONECT C22 4 C21 H221 H222 H223 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C2' H171 H172 CONECT C2' 4 C17 C1' C3' H2' CONECT C1' 3 C2' O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' O4' C6' H5' CONECT O4' 2 C5' C23 CONECT C23 3 O4' O5' C24 CONECT O5' 1 C23 CONECT C24 4 C23 C26 N1' H24 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT N1' 3 C24 C25 HN1' CONECT C25 3 N1' O6' H25 CONECT O6' 1 C25 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' C10 H9'1 H9'2 CONECT C10 4 C9' C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5' 1 C5' CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN1' 1 N1' CONECT H25 1 C25 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET DH9 91 HETNAM DH9 (2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXY HETNAM 2 DH9 HEXADECANOIC ACID FORMUL DH9 C29 H55 N1 O6 RESIDUE DHA 11 CONECT N 3 CA H H2 CONECT CA 3 N CB C CONECT CB 3 CA HB1 HB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OXT END HET DHA 11 HETSYN DHA 2,3-DIDEHYDROALANINE HETNAM DHA 2-AMINO-ACRYLIC ACID FORMUL DHA C3 H5 N1 O2 RESIDUE DHB 17 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET DHB 17 HETNAM DHB 3,4-DIHYDROXYBENZOIC ACID FORMUL DHB C7 H6 O4 RESIDUE DHC 21 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C1' HC3 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' O3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O4' 2 C4' H4' CONECT O3' 2 C3' H3' CONECT O2 2 C1 HO2 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H4' 1 O4' CONECT H3' 1 O3' CONECT HO2 1 O2 END HET DHC 21 HETSYN DHC 3,4-DIHYDROXYCINNAMIC ACID HETNAM DHC CAFFEIC ACID FORMUL DHC C9 H8 O4 RESIDUE DHD 15 CONECT C1 3 C2 O11 O12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 O51 O52 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT O51 2 C5 HO5 CONECT O52 1 C5 CONECT O4 1 C4 CONECT O2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO1 1 O12 CONECT HO5 1 O51 END HET DHD 15 HETNAM DHD 2,4-DIOXO-PENTANEDIOIC ACID FORMUL DHD C5 H4 O6 RESIDUE DHE 81 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B OMB C3B CONECT OMB 1 C2B CONECT C3B 4 C2B CGB CAB C4B CONECT CGB 4 C3B HGB1 HGB2 HGB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 3 CAB O1B O2B CONECT O1B 1 CBB CONECT O2B 2 CBB H2B CONECT C4B 3 CHC NB C3B CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C OMC C3C CONECT OMC 1 C2C CONECT C3C 4 C2C CGC CAC C4C CONECT CGC 4 C3C HGC1 HGC2 HGC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 3 CAC O1C O2C CONECT O1C 1 CBC CONECT O2C 2 CBC H2C CONECT C4C 3 CHD NC C3C CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HGB1 1 CGB CONECT HGB2 1 CGB CONECT HGB3 1 CGB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT H2B 1 O2B CONECT HGC1 1 CGC CONECT HGC2 1 CGC CONECT HGC3 1 CGC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT H2C 1 O2C CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET DHE 81 HETNAM DHE HEME D FORMUL DHE C34 H32 Fe1 N4 O10 RESIDUE DHF 53 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 C9 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET DHF 53 HETNAM DHF DIHYDROFOLIC ACID FORMUL DHF C19 H21 N7 O6 RESIDUE DHG 70 CONECT C1 3 C2 O1 N CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT O1 1 C1 CONECT N 3 C1 CH2 HN CONECT CH1 4 CH2 O3P HH11 HH12 CONECT CH2 4 N CH1 CH3 HH2 CONECT CH3 4 CH2 CH4 HH31 HH32 CONECT CH4 4 CH3 CH5 HH41 HH42 CONECT CH5 4 CH4 CH6 HH51 HH52 CONECT CH6 4 CH5 HH61 HH62 HH63 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 CH1 P CONECT P 4 O1P O2P O3P OG1 CONECT OG1 2 P CG1 CONECT CG1 4 OG1 CG2 HG11 HG12 CONECT CG2 4 CG1 OG2 HG21 HG22 CONECT OG2 2 CG2 HOG2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN 1 N CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH2 1 CH2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH41 1 CH4 CONECT HH42 1 CH4 CONECT HH51 1 CH5 CONECT HH52 1 CH5 CONECT HH61 1 CH6 CONECT HH62 1 CH6 CONECT HH63 1 CH6 CONECT HOP2 1 O2P CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HOG2 1 OG2 END HET DHG 70 HETNAM DHG PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ES HETNAM 2 DHG TER FORMUL DHG C20 H42 N1 O6 P1 RESIDUE DHH 27 CONECT NP1 3 C02 HP11 HP12 CONECT C02 4 NP1 C03 C06 H02 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H04 CONECT O05 1 C03 CONECT C06 4 C02 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 O1 O2 H10 CONECT O1 2 C10 HO1 CONECT O2 2 C10 HO2 CONECT HP11 1 NP1 CONECT HP12 1 NP1 CONECT H02 1 C02 CONECT H04 1 O04 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET DHH 27 HETNAM DHH (S)-2-AMINO-7,7-DIHYDROXYHEPTANOIC ACID FORMUL DHH C7 H15 N1 O4 RESIDUE DHI 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT HXT 1 OXT END HET DHI 21 HETNAM DHI D-HISTIDINE FORMUL DHI C6 H10 N3 O2 1+ RESIDUE DHJ 26 CONECT O2 1 C3 CONECT C3 3 O2 O4 C1 CONECT O4 2 C3 HO4 CONECT C1 4 C3 C7 H2 H1 CONECT C7 4 C1 P1 H3 H7 CONECT P1 4 C7 O6 O7 C6 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT C6 4 P1 C5 H61 H62 CONECT C5 3 C6 O5 C4 CONECT O5 1 C5 CONECT C4 4 C5 C2 H41 H42 CONECT C2 3 C4 O1 O3 CONECT O1 1 C2 CONECT O3 2 C2 HO3 CONECT HO4 1 O4 CONECT H2 1 C1 CONECT H3 1 C7 CONECT HO7 1 O7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H7 1 C7 END HET DHJ 26 HETSYN DHJ 4-[(2-CARBOXYETHYL)HYDROXYPHOSPHINYL] 3-OXOBUTYRIC ACID HETNAM DHJ 4-(2-CARBOXYETHYL)(HYDROXY)PHOSPHORYL]-3-OXOBUTANOIC AC HETNAM 2 DHJ ID FORMUL DHJ C7 H11 O7 P1 RESIDUE DHK 22 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 C6 O5 H5 CONECT C1 4 C2 C6 C H1 CONECT C6 4 C5 C1 H6C1 H6C2 CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C HC CONECT O5 2 C5 HB CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HC 1 O2 CONECT HB 1 O5 END HET DHK 22 HETNAM DHK 3-DEHYDROSHIKIMATE FORMUL DHK C7 H10 O5 RESIDUE DHL 11 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA2 HA3 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HS CONECT HN1 1 N CONECT HN2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HS 1 SG END HET DHL 11 HETSYN DHL 2,3-DESHYDROLANTHIONINE HETNAM DHL 2-AMINO-ETHANETHIOL FORMUL DHL C2 H7 N1 S1 RESIDUE DHM 31 CONECT C7 3 C6 H72 H71 CONECT C6 3 C7 C5 H61 CONECT C5 4 C6 C4 C10 H5 CONECT C4 4 C5 C3 H42 H41 CONECT C3 4 C4 C2 H32 H31 CONECT C2 4 C3 C1 H22 H21 CONECT C1 4 C2 C8 C9 O1 CONECT C8 4 C1 H83 H82 H81 CONECT C9 4 C1 H93 H92 H91 CONECT C10 4 C5 H103 H102 H101 CONECT O1 2 C1 H1 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H61 1 C6 CONECT H5 1 C5 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H83 1 C8 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H93 1 C9 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H103 1 C10 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H1 1 O1 END HET DHM 31 HETNAM DHM 2,6-DIMETHYL-7-OCTEN-2-OL FORMUL DHM C10 H20 O1 RESIDUE DHN 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG OG HD1 HD2 CONECT OG 2 CD HOG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HOG 1 OG CONECT HXT 1 OXT END HET DHN 20 HETNAM DHN 5-HYDROXY NORVALINE FORMUL DHN C5 H11 N1 O3 RESIDUE DHO 68 CONECT C1 4 C2 C10 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 HC7 H7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT O25 1 C24 CONECT C24 3 C23 O25 O26 CONECT O26 2 C24 H26 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HC7 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 O26 END HET DHO 68 HETNAM DHO DEOXYCHOLIC ACID FORMUL DHO C24 H40 O4 RESIDUE DHP 41 CONECT N1 3 C2 C3 HN1 CONECT C1 3 O3 C2 C4 CONECT O3 2 C1 HO3 CONECT C2 3 N1 C1 O2 CONECT O2 1 C2 CONECT C3 3 N1 O1 C4 CONECT O1 1 C3 CONECT C4 3 C1 C3 C5 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DHP 41 HETNAM DHP 3-DECYL-2,5-DIOXO-4-HYDROXY-3-PYRROLINE FORMUL DHP C14 H23 N1 O3 RESIDUE DHQ 23 CONECT C1 3 O N2 C8A CONECT O 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C4A H41 H42 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT C9 4 C5 H91 H92 H93 CONECT HN2 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET DHQ 23 HETNAM DHQ 3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE FORMUL DHQ C10 H11 N1 O1 RESIDUE DHR 18 CONECT N2 1 C2 CONECT C2 2 N2 C1 CONECT C3 3 C4 C8 C1 CONECT C4 3 C3 C5 H4 CONECT C8 3 C3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 O6 CONECT O6 2 C6 H6 CONECT C1 4 C2 C3 O1 H1 CONECT O1 2 C1 HO1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H6 1 O6 CONECT H1 1 C1 CONECT HO1 1 O1 END HET DHR 18 HETNAM DHR (2S)-HYDROXY(4-HYDROXYPHENYL)ETHANENITRILE FORMUL DHR C8 H7 N1 O2 RESIDUE DHS 22 CONECT N 3 C3 HN1 HN2 CONECT C1 3 C6 C7 C2 CONECT C3 4 N C4 C2 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT C2 3 C1 C3 H2 CONECT O2 2 C4 HO2 CONECT O3 2 C5 HO3 CONECT O4 1 C7 CONECT O5 1 C7 CONECT HN1 1 N CONECT HN2 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET DHS 22 HETNAM DHS 3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE FORMUL DHS C7 H10 N1 O4 1- RESIDUE DHT 51 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO7 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO7 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET DHT 51 HETNAM DHT 5-ALPHA-DIHYDROTESTOSTERONE FORMUL DHT C19 H30 O2 RESIDUE DHU 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET DHU 36 HETNAM DHU 5,6-DIHYDROURIDINE-5'-PHOSPHATE FORMUL DHU C9 H15 N2 O9 P1 RESIDUE DHV 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 OG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG3 2 CB HOG3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HOG3 1 OG3 CONECT HXT 1 OXT END HET DHV 20 HETSYN DHV D-beta-hydroxyvaline HETNAM DHV 3-hydroxy-D-valine FORMUL DHV C5 H11 N1 O3 RESIDUE DHY 20 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O1 O2 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DHY 20 HETNAM DHY 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID FORMUL DHY C8 H8 O4 RESIDUE DHZ 30 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5 CONECT HN3 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5 1 O5' END HET DHZ 30 HETNAM DHZ 3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE NUCLEOSIDE FORMUL DHZ C9 H14 N2 O5 RESIDUE DI 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 C2 END HET DI 35 HETNAM DI 2'-DEOXYINOSINE-5'-MONOPHOSPHATE FORMUL DI C10 H13 N4 O7 P1 RESIDUE DI1 71 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 N03 H021 H022 CONECT N03 3 C02 C04 C08 CONECT C04 4 N03 C05 H041 H042 CONECT C05 4 C04 N06 H051 H052 CONECT N06 3 C05 C07 C09 CONECT C07 4 N06 C08 H071 H072 CONECT C08 4 N03 C07 H081 H082 CONECT C09 4 N06 C10 H091 H092 CONECT C10 3 C09 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 4 C15 F17 F18 F19 CONECT F17 1 C16 CONECT F18 1 C16 CONECT F19 1 C16 CONECT C20 3 C13 N21 O40 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 C28 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 3 C25 C28 O29 CONECT C28 3 C22 C27 H28 CONECT O29 2 C27 C30 CONECT C30 3 O29 C31 C39 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N37 CONECT C34 3 C33 C35 C39 CONECT C35 4 C34 C36 H351 H352 CONECT C36 3 C35 N37 O38 CONECT N37 3 C33 C36 H37 CONECT O38 1 C36 CONECT C39 3 C30 C34 H39 CONECT O40 1 C20 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H21 1 N21 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H31 1 C31 CONECT H39 1 C39 CONECT H32 1 C32 CONECT H37 1 N37 CONECT H351 1 C35 CONECT H352 1 C35 END HET DI1 71 HETNAM DI1 4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo HETNAM 2 DI1 -2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluorometh HETNAM 3 DI1 yl)benzamide FORMUL DI1 C30 H31 F3 N4 O3 RESIDUE DI2 64 CONECT B1 3 C O O1 CONECT C 4 B1 C2 N H CONECT C2 4 C C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT C6 4 C7 C8 N2 H6 CONECT C7 3 C6 N O2 CONECT C8 4 C6 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N2 H101 H102 CONECT C11 3 C13 N2 O3 CONECT C12 4 C13 C20 H121 H122 CONECT C13 4 C11 C12 N3 H13 CONECT C14 3 C15 N3 O4 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C12 C19 C21 CONECT C21 3 C16 C20 H21 CONECT N 3 C C7 HN CONECT N1 3 C5 HN11 HN12 CONECT N2 3 C6 C10 C11 CONECT N3 3 C13 C14 HN3 CONECT O 2 B1 HO CONECT O1 2 B1 HO1 CONECT O2 1 C7 CONECT O3 1 C11 CONECT O4 1 C14 CONECT H 1 C CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT HN 1 N CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN3 1 N3 CONECT HO 1 O CONECT HO1 1 O1 END HET DI2 64 HETNAM DI2 AC-(D)PHE-PRO-BOROLYS-OH FORMUL DI2 C21 H33 B1 N4 O5 RESIDUE DI3 67 CONECT B1 3 C O O1 CONECT C 4 B1 C2 N H CONECT C2 4 C C3 H21 H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 N1 N2 CONECT C7 4 C8 C9 N3 H7 CONECT C8 3 C7 N O2 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N3 H111 H112 CONECT C12 3 C14 N3 O3 CONECT C13 4 C14 C21 H131 H132 CONECT C14 4 C12 C13 N4 H14 CONECT C15 3 C16 N4 O4 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 C22 CONECT C22 3 C17 C21 H22 CONECT N 3 C C8 HN CONECT N1 2 C6 HN1 CONECT N2 3 C6 HN21 HN22 CONECT N3 3 C7 C11 C12 CONECT N4 3 C14 C15 HN4 CONECT O 2 B1 HO CONECT O1 2 B1 HO1 CONECT O2 1 C8 CONECT O3 1 C12 CONECT O4 1 C15 CONECT H 1 C CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HN 1 N CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT HO 1 O CONECT HO1 1 O1 END HET DI3 67 HETNAM DI3 AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH FORMUL DI3 C22 H34 B1 N5 O5 RESIDUE DI4 67 CONECT B1 3 C O O1 CONECT C 4 B1 C2 N H CONECT C2 4 C C3 H21 H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N1 H61 H62 CONECT C7 4 C8 C9 N2 H7 CONECT C8 3 C7 N O2 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N2 H111 H112 CONECT C12 3 C14 N2 O3 CONECT C13 4 C14 C21 H131 H132 CONECT C14 4 C12 C13 N3 H14 CONECT C15 3 C16 N3 O4 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 C22 CONECT C22 3 C17 C21 H22 CONECT N 3 C C8 HN CONECT N1 3 C6 HN11 HN12 CONECT N2 3 C7 C11 C12 CONECT N3 3 C14 C15 HN3 CONECT O 2 B1 HO CONECT O1 2 B1 HO1 CONECT O2 1 C8 CONECT O3 1 C12 CONECT O4 1 C15 CONECT H 1 C CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HN 1 N CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN3 1 N3 CONECT HO 1 O CONECT HO1 1 O1 END HET DI4 67 HETNAM DI4 AC-(D)PHE-PRO-BOROHOMOLYS-OH FORMUL DI4 C22 H35 B1 N4 O5 RESIDUE DI5 61 CONECT B1 3 C O O1 CONECT C 4 B1 C2 N H CONECT C2 4 C C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N1 H41 H42 CONECT C6 3 C5 N O2 CONECT C5 4 C6 C7 N2 H5 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N2 H91 H92 CONECT C10 3 C12 N2 O3 CONECT C11 4 C12 C19 H111 H112 CONECT C12 4 C10 C11 N3 H12 CONECT C13 3 C14 N3 O4 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C16 C20 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C11 C18 C20 CONECT C20 3 C15 C19 H20 CONECT N 3 C C6 HN CONECT N1 3 C4 HN11 HN12 CONECT N2 3 C5 C9 C10 CONECT N3 3 C12 C13 HN3 CONECT O 2 B1 HO CONECT O1 2 B1 HO1 CONECT O2 1 C6 CONECT O3 1 C10 CONECT O4 1 C13 CONECT H 1 C CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN 1 N CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN3 1 N3 CONECT HO 1 O CONECT HO1 1 O1 END HET DI5 61 HETNAM DI5 AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH FORMUL DI5 C20 H31 B1 N4 O5 RESIDUE DI6 20 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 N4 C6 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 O5 CONECT O5 1 C5 CONECT C6 4 C3 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 O9 O10 CONECT O9 1 C8 CONECT O10 2 C8 HO10 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO10 1 O10 END HET DI6 20 HETNAM DI6 3-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]PROPANOIC ACID FORMUL DI6 C6 H8 N2 O4 RESIDUE DI7 30 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CD HB HBA CONECT CD 3 CB CD1 CD2 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT CD1 3 CD CE1 CE3 CONECT CD2 3 CD CE2 CE4 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT CE3 4 CD1 HE3 HE3A HE3B CONECT CE4 4 CD2 HE4 HE4A HE4B CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HE3 1 CE3 CONECT HE3A 1 CE3 CONECT HE3B 1 CE3 CONECT HE4 1 CE4 CONECT HE4A 1 CE4 CONECT HE4B 1 CE4 END HET DI7 30 HETNAM DI7 2,6-dimethyl-L-tyrosine FORMUL DI7 C11 H15 N1 O3 RESIDUE DI8 24 CONECT C 3 O CA OXT CONECT N 3 C8 CA HN CONECT O 1 C CONECT C1 4 C2 CA H1 H1A CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 4 N C7 H8 H8A CONECT CA 4 C N C1 HA CONECT OXT 2 C HXT CONECT HN 1 N CONECT HXT 1 OXT CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HA 1 CA END HET DI8 24 HETNAM DI8 (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid FORMUL DI8 C10 H11 N1 O2 RESIDUE DI9 35 CONECT CAB 4 CAJ CAC HAB1 HAB2 CONECT CAJ 4 CAB CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAC HAL1 HAL2 CONECT CAC 4 CAB CAL OAD HAC CONECT OAD 2 CAC PAE CONECT PAE 4 OAD NAM OAA OAF CONECT NAM 3 PAE HAM1 HAM2 CONECT OAA 1 PAE CONECT OAF 2 PAE CAG CONECT CAG 4 OAF CAH CAN HAG CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAO HAI1 HAI2 CONECT CAO 4 CAI CAN HAO1 HAO2 CONECT CAN 4 CAG CAO HAN1 HAN2 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAC 1 CAC CONECT HAM1 1 NAM CONECT HAM2 1 NAM CONECT HAG 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN END HET DI9 35 HETNAM DI9 DICYCLOPENTYL PHOSPHORAMIDATE FORMUL DI9 C10 H20 N1 O3 P1 RESIDUE DIA 30 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 N8 HC81 HC82 CONECT N8 3 C8 HN81 HN82 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET DIA 30 HETSYN DIA 1,8-DIAMINOOCTANE; OCTAMETHYLENEDIAMINE; 1,8-OCTANEDIAM HETSYN 2 DIA INE HETNAM DIA OCTANE 1,8-DIAMINE FORMUL DIA C8 H20 N2 RESIDUE DIB 21 CONECT N 3 CA H HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB ND HG1 HG2 CONECT ND 3 CG CE1 CE2 CONECT CE1 4 ND HE11 HE12 HE13 CONECT CE2 4 ND HE21 HE22 HE23 CONECT H 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 END HET DIB 21 HETNAM DIB 3-AMINO-(DIMETHYLPROPYLAMINE) FORMUL DIB C5 H14 N2 RESIDUE DIC 17 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O7 O1 CONECT O7 1 C7 CONECT C8 3 C3 C9 CL1 CONECT C9 3 C8 O1 CL2 CONECT O1 2 C7 C9 CONECT CL1 1 C8 CONECT CL2 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 END HET DIC 17 HETNAM DIC 3,4-DICHLOROISOCOUMARIN FORMUL DIC C9 H4 Cl2 O2 RESIDUE DID 52 CONECT C4 3 C5 C3 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C9 3 C4 N1 N2 CONECT N1 3 C9 HN11 HN12 CONECT N2 2 C9 HN2 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C10 H81 H82 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C8' H111 H112 CONECT C8' 4 C11 C7' H8'1 H8'2 CONECT C7' 4 C8' O1' H7'1 H7'2 CONECT O1' 2 C7' C1' CONECT C1' 3 O1' C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' C9' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT C9' 3 C4' N1' N2' CONECT N1' 3 C9' H1'1 H1'2 CONECT N2' 2 C9' H1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1 1 N2' END HET DID 52 HETNAM DID 4,4'[1,6-HEXANEDIYLBIS(OXY)]BISBENZENECARBOXIMIDAMIDE FORMUL DID C20 H26 N4 O2 RESIDUE DIE 25 CONECT C10 4 C9 H10 H10A H10B CONECT C9 4 C10 C6 H9 H9A CONECT C6 3 C9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C7 C1 CONECT C7 4 C2 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 HO1 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO1 1 O1 END HET DIE 25 HETNAM DIE 2,6-diethylphenol FORMUL DIE C10 H14 O1 RESIDUE DIF 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 CL4 C5 CONECT CL4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C3 C8 HN1 CONECT C7 3 C8 C12 C13 CONECT C8 3 N1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C7 C14 H131 H132 CONECT C14 3 C13 O1 O2 CONECT O1 2 C14 HO1 CONECT O2 1 C14 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO1 1 O1 END HET DIF 30 HETSYN DIF DICLOFENAC HETNAM DIF 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID FORMUL DIF C14 H11 Cl2 N1 O2 RESIDUE DIG 24 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 N5 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N5 3 C2 C5 HN5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN5 1 N5 END HET DIG 24 HETNAM DIG 2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL FORMUL DIG C6 H13 N1 O4 RESIDUE DIH 38 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 4 C4' N1' H6'1 H6'2 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C6' C2' C10 H1' CONECT C10 4 N1' C9 H101 H102 CONECT C9 3 C10 C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 H7 CONECT C5 4 N7 C6 C4 H5 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 4 C9 C5 N3 H4 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 N1' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H8 1 C8 CONECT H7 1 N7 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 END HET DIH 38 HETSYN DIH 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-H, HETSYN 2 DIH (3R,4R)-N-[9-DEAZAHYPOXANTHIN-9-YL)METHYL]-4-HYDROXYME HETSYN 3 DIH THYL-PYRROLIDIN-3-OL HETNAM DIH 3-HYDROXY-4-HYDROXYMETHYL-1-(4-OXO-4,4A,5,7A-TETRAHYDRO HETNAM 2 DIH -3H-PYRROLO[3,2-D]PYRIMIDIN-7-YLMETHYL)-PYRROLIDINIUM FORMUL DIH C12 H19 N4 O3 1+ RESIDUE DII 28 CONECT P1 4 O1 O2 O3 C7 CONECT O1 1 P1 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 C3 H1 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 C1 H31 H32 H33 CONECT O3 2 P1 C4 CONECT C4 4 O3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 P1 H71 H72 H73 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET DII 28 HETNAM DII METHYLPHOSPHONIC ACID DIISOPROPYL ESTER FORMUL DII C7 H17 O3 P1 RESIDUE DIK 46 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O1 C5 CONECT O1 1 C4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C12 H9 CONECT C10 3 C7 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C9 C11 N1 CONECT N1 3 C12 C13 HN1 CONECT C13 3 N1 O2 C14 CONECT O2 1 C13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 O3 O4 CONECT O3 1 C17 CONECT O4 2 C17 HO4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT C18 4 C2 H21 H22 H23 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN1 1 N1 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO4 1 O4 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C18 END HET DIK 46 HETNAM DIK 5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxop HETNAM 2 DIK entanoic acid FORMUL DIK C18 H23 N1 O4 RESIDUE DIL 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET DIL 22 HETNAM DIL D-ISOLEUCINE FORMUL DIL C6 H13 N1 O2 RESIDUE DIM 46 CONECT O1 1 C1 CONECT C1 3 O1 N1 H1 CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 N2 C4 CONECT N2 2 C2 C3 CONECT C3 3 N2 N3 C6 CONECT N3 3 C3 C4 C5 CONECT C4 3 C2 N3 H4 CONECT C5 4 N3 H51 H52 H53 CONECT C6 3 C3 O2 N4 CONECT O2 1 C6 CONECT N4 3 C6 C7 HN4 CONECT C7 3 N4 N5 C9 CONECT N5 2 C7 C8 CONECT C8 3 N5 N6 C11 CONECT N6 3 C8 C9 C10 CONECT C9 3 C7 N6 H9 CONECT C10 4 N6 H101 H102 H103 CONECT C11 3 C8 O3 N7 CONECT O3 1 C11 CONECT N7 3 C11 C12 HN7 CONECT C12 4 N7 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 N9 N8 CONECT N9 3 C14 HN91 HN92 CONECT N8 3 C14 HN81 HN82 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN7 1 N7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET DIM 46 HETNAM DIM DIIMIDAZOLE LEXITROPSIN FORMUL DIM C14 H20 N9 O3 1+ RESIDUE DIN 20 CONECT C1 3 C2 C8 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 H5 CONECT C6 3 O1 C9 C10 CONECT C7 3 C8 C9 H7 CONECT C8 3 C1 C7 H8 CONECT O1 2 C6 HO1 CONECT O2 2 C3 HO2 CONECT C9 3 C6 C7 H9 CONECT C10 3 C1 C5 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H9 1 C9 END HET DIN 20 HETNAM DIN 1,6-DIHYDROXY NAPHTHALENE FORMUL DIN C10 H8 O2 RESIDUE DIO 14 CONECT C1 4 C1' O1 H11 H12 CONECT C2 4 C2' O1 H21 H22 CONECT C1' 4 C1 O1' H1'1 H1'2 CONECT C2' 4 C2 O1' H2'1 H2'2 CONECT O1 2 C1 C2 CONECT O1' 2 C1' C2' CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET DIO 14 HETNAM DIO 1,4-DIETHYLENE DIOXIDE FORMUL DIO C4 H8 O2 RESIDUE DIP 34 CONECT N 3 C1 C1' HN CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C1' 4 N C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT HN 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET DIP 34 HETNAM DIP DIPENTYLAMINE FORMUL DIP C10 H23 N1 RESIDUE DIQ 33 CONECT N1 3 CM C2 C8 CONECT CM 4 N1 HM1 HM2 HM3 CONECT C2 4 N1 C C3 H2 CONECT C 3 C2 O OXT CONECT O 1 C CONECT C3 4 C2 C3A H31 H32 CONECT C3A 4 C3 C4 C7A H3A CONECT C4 4 C3A C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C7A H71 H72 CONECT C7A 4 C3A C7 C8 H7A CONECT C8 4 N1 C7A H81 H82 CONECT OXT 2 C HXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H3A 1 C3A CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H7A 1 C7A CONECT H81 1 C8 CONECT H82 1 C8 CONECT HXT 1 OXT END HET DIQ 33 HETNAM DIQ 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID FORMUL DIQ C11 H19 N1 O2 RESIDUE DIR 21 CONECT CA 4 CB N C HA CONECT CB 4 CA NG HB2 HB3 CONECT N 3 CA H H2 CONECT C 3 CA OXT O CONECT NG 3 CB CD HG CONECT CD 3 NG NH1 NH2 CONECT OXT 2 C HXT CONECT O 1 C CONECT NH1 2 CD OH1 CONECT NH2 3 CD HH21 HH22 CONECT OH1 2 NH1 HH1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H 1 N CONECT H2 1 N CONECT HG 1 NG CONECT HXT 1 OXT CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HH1 1 OH1 END HET DIR 21 HETSYN DIR DINOR-N(OMEGA)-HYDROXY-L-ARGININE HETNAM DIR 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}ALANINE FORMUL DIR C4 H10 N4 O3 RESIDUE DIS 3 CONECT O 2 H1 H2 CONECT H1 1 O CONECT H2 1 O END HET DIS 3 HETNAM DIS DISORDERED SOLVENT FORMUL DIS H2 O1 RESIDUE DIT 104 CONECT C1 3 N2 C17 H1 CONECT N2 3 C1 C3 C19 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C6 C12 H5 CONECT C6 3 C5 C13 H6 CONECT N7 3 C13 C14 HN7 CONECT C8 3 C9 C14 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C11 CONECT O10 2 C10 C18 CONECT C11 3 C10 C15 H11 CONECT C12 3 C4 C5 C17 CONECT C13 3 C6 N7 C16 CONECT C14 3 N7 C8 C15 CONECT C15 3 C11 C14 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C1 C12 C16 CONECT C18 4 O10 H181 H182 H183 CONECT C19 4 N2 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C26 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 COX H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 N21 C25 H261 H262 CONECT C1X 3 N2X CHX H1X CONECT N2X 3 C1X C3X CJX CONECT C3X 3 N2X C4X H3X CONECT C4X 3 C3X CCX H4X CONECT C5X 3 C6X CCX H5X CONECT C6X 3 C5X CDX H6X CONECT N7X 3 CDX CEX HN7X CONECT C8X 3 C9X CEX H8X CONECT C9X 3 C8X CAX H9X CONECT CAX 3 C9X OAX CBX CONECT OAX 2 CAX CIX CONECT CBX 3 CAX CFX H11X CONECT CCX 3 C4X C5X CHX CONECT CDX 3 C6X N7X CGX CONECT CEX 3 N7X C8X CFX CONECT CFX 3 CBX CEX CGX CONECT CGX 3 CDX CFX CHX CONECT CHX 3 C1X CCX CGX CONECT CIX 4 OAX HX81 HX82 HX83 CONECT CJX 4 N2X CKX HX91 HX92 CONECT CKX 4 CJX NLX HX01 HX02 CONECT NLX 3 CKX CMX CQX CONECT CMX 4 NLX CNX HX21 HX22 CONECT CNX 4 CMX COX HX31 HX32 CONECT COX 4 C24 CNX CPX H24X CONECT CPX 4 COX CQX HX51 HX52 CONECT CQX 4 NLX CPX HX61 HX62 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H1X 1 C1X CONECT H3X 1 C3X CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H6X 1 C6X CONECT HN7X 1 N7X CONECT H8X 1 C8X CONECT H9X 1 C9X CONECT H11X 1 CBX CONECT HX81 1 CIX CONECT HX82 1 CIX CONECT HX83 1 CIX CONECT HX91 1 CJX CONECT HX92 1 CJX CONECT HX01 1 CKX CONECT HX02 1 CKX CONECT HX21 1 CMX CONECT HX22 1 CMX CONECT HX31 1 CNX CONECT HX32 1 CNX CONECT H24X 1 COX CONECT HX51 1 CPX CONECT HX52 1 CPX CONECT HX61 1 CQX CONECT HX62 1 CQX END HET DIT 104 HETNAM DIT DITERCALINIUM FORMUL DIT C46 H50 N6 O2 2+ RESIDUE DIU 16 CONECT C 3 O1 O2 C1 CONECT O1 1 C CONECT O2 2 C H2 CONECT O3 2 C2 H3 CONECT C1 3 C C2 C6 CONECT C2 3 O3 C1 C3 CONECT C3 3 C2 C4 I1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 I2 CONECT C6 3 C1 C5 H6 CONECT I1 1 C3 CONECT I2 1 C5 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 END HET DIU 16 HETSYN DIU 2-HYDROXY-3,5-DIIODOBENZOIC ACID HETNAM DIU 2-HYDROXY-3,5-DIIODO-BENZOIC ACID FORMUL DIU C7 H4 I2 O3 RESIDUE DIV 19 CONECT N 3 CA H H2 CONECT CA 4 N CB1 CB2 C CONECT CB1 4 CA CG1 HB11 HB12 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CB2 4 CA HB21 HB22 HB23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HXT 1 OXT END HET DIV 19 HETNAM DIV D-ISOVALINE FORMUL DIV C5 H11 N1 O2 RESIDUE DIW 61 CONECT C 3 C3 C30 H CONECT C2 3 C3 C9 C32 CONECT C3 3 C C2 N7 CONECT N7 3 C3 C8 C29 CONECT C8 3 N7 C9 C10 CONECT C9 4 C2 C8 C27 C28 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 C22 CONECT C15 3 C14 N16 C19 CONECT N16 3 C15 C17 C23 CONECT C17 3 N16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C15 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C14 C21 H22 CONECT C23 4 N16 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 S26 H25 H25A CONECT S26 4 C25 O30 O31 O32 CONECT C27 4 C9 H27 H27A H27B CONECT C28 4 C9 H28 H28A H28B CONECT C29 4 N7 H29 H29A H29B CONECT C30 3 C C31 H30 CONECT O30 2 S26 HO30 CONECT C31 3 C30 C32 H31 CONECT O31 1 S26 CONECT C32 3 C2 C31 H32 CONECT O32 1 S26 CONECT H 1 C CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H32 1 C32 END HET DIW 61 HETNAM DIW 1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dih HETNAM 2 DIW ydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium FORMUL DIW C26 H29 N2 O3 S1 1+ RESIDUE DIX 29 CONECT N 3 CM C3 HN CONECT CM 4 N HM1 HM2 HM3 CONECT C3 4 N C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 C1' H11 H12 CONECT C1' 4 C1 C2' C5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 C1' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' H4'1 H4'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT HN 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET DIX 29 HETNAM DIX METHYL(CYCLOPENTYL-PROPYL)AMINE FORMUL DIX C9 H19 N1 RESIDUE DIY 29 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C6 4 N1 C5 H61 H62 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C6 C4 C1' H5 CONECT C1' 4 C5 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' H4'1 H4'2 H4'3 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET DIY 29 HETNAM DIY 5-BUTYLPIPERIDINE FORMUL DIY C9 H19 N1 RESIDUE DIZ 47 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 N1 H7 CONECT C8 3 C7 O1 O2 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT N1 3 C7 C9 C17 CONECT C9 3 N1 O3 C10 CONECT O3 1 C9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 I1 C13 CONECT I1 1 C12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 N2 CONECT N2 3 C15 C16 HN2 CONECT C16 3 N2 O4 C17 CONECT O4 1 C16 CONECT C17 4 N1 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 CL2 C22 CONECT CL2 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 END HET DIZ 47 HETSYN DIZ DI-CHLORO-BENZO-DIAZEPINE HETNAM DIZ (4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1, HETNAM 2 DIZ 2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID FORMUL DIZ C23 H15 Cl2 I1 N2 O4 RESIDUE DJF 61 CONECT B 4 O1 C12 O2' O3' CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 2 C2 C6 CONECT O1 2 B C10 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 4 O1 C11 H10 H10A CONECT C11 3 C10 C12 C13 CONECT C12 3 B C11 C16 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 O17 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 B C2' CONECT C20 4 C19 O21 H20 H20A CONECT O21 2 C20 HO21 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 B C3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H2' 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO21 1 O21 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP1 1 OP1 CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET DJF 61 HETNAM DJF [(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylprop HETNAM 2 DJF oxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane- HETNAM 3 DJF 3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien HETNAM 4 DJF e]-8-yl]methyl dihydrogen phosphate FORMUL DJF C20 H24 B1 N5 O10 P1 1- RESIDUE DJK 36 CONECT C51 3 C11 H511 H512 CONECT C11 3 C51 C10 H111 CONECT C10 3 C11 O61 N11 CONECT O61 1 C10 CONECT N11 3 C10 C9 HN11 CONECT C9 3 N11 C8 C13 CONECT C8 3 C9 C7 H8 CONECT C13 3 C9 C17 H13 CONECT C17 3 C13 C18 H17 CONECT C18 3 C17 C7 N2 CONECT C7 3 C8 C18 C6 CONECT C6 3 C7 N3 N1 CONECT N3 2 C6 C19 CONECT C19 3 N3 N2 H19 CONECT N2 2 C18 C19 CONECT N1 3 C6 C5 HN1 CONECT C5 3 N1 C4 C20 CONECT C4 3 C5 C3 H4 CONECT C20 3 C5 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C3 H22 CONECT C3 3 C4 C22 BR CONECT BR 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H111 1 C11 CONECT HN11 1 N11 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET DJK 36 HETNAM DJK N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE FORMUL DJK C17 H13 Br1 N4 O1 RESIDUE DJL 35 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 H6 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 CL1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C30 CONECT C13 3 C8 C12 F23 CONECT CL1 1 C9 CONECT N20 4 C30 HN20 HN2A HN2B CONECT C22 4 C23 H22 H22A H22B CONECT C23 4 C22 C30 H23 H23A CONECT F23 1 C13 CONECT C30 4 C12 N20 C23 H30 CONECT H30 1 C30 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT HN2B 1 N20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 END HET DJL 35 HETNAM DJL (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-amin HETNAM 2 DJL ium FORMUL DJL C15 H16 Cl1 F1 N1 O1 1+ RESIDUE DJN 30 CONECT O7 1 C7 CONECT C7 3 O7 C8 N2 CONECT C8 4 C7 H1 H2 H3 CONECT N2 3 C7 C2 H4 CONECT C2 4 N2 C3 C1 H5 CONECT C3 4 C2 O3 C4 H6 CONECT O3 2 C3 H7 CONECT C4 4 C3 O4 C5 H8 CONECT O4 2 C4 H9 CONECT C5 4 C4 C6 N5 H10 CONECT C6 4 C5 O6 H11 H12 CONECT O6 2 C6 H13 CONECT N5 3 C5 C1 H14 CONECT C1 4 C2 N5 H16 H17 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 N2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 O3 CONECT H8 1 C4 CONECT H9 1 O4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 O6 CONECT H14 1 N5 CONECT H16 1 C1 CONECT H17 1 C1 END HET DJN 30 HETSYN DJN 2-acetamido-1,2-dideoxy-D-galacto-nojirimycin, DGJNAc HETNAM DJN N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperid HETNAM 2 DJN in-3-yl]acetamide FORMUL DJN C8 H16 N2 O4 RESIDUE DJR 77 CONECT C 4 C27 C1 C5 H CONECT O 2 C27 C3 CONECT C27 4 C O O9 H27 CONECT O9 2 C27 C2 CONECT C2 4 O9 C1 H21 H22A CONECT C1 4 C C2 H11A H12A CONECT C3 4 O C5 H31 H32 CONECT C5 4 C C3 O4 H5 CONECT O4 2 C5 C4 CONECT C4 3 O4 O5 N1 CONECT O5 1 C4 CONECT N1 3 C4 C6 HN1 CONECT C6 4 N1 C8 C7 H6 CONECT C8 4 C6 C9 H81 H82 CONECT C9 3 C8 C11 C10 CONECT C11 3 C9 C13 H11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C12 H14 CONECT C12 3 C14 C10 H12 CONECT C10 3 C9 C12 H10 CONECT C7 4 C6 O6 C15 H7 CONECT O6 2 C7 HO6 CONECT C15 4 C7 N2 H151 H152 CONECT N2 3 C15 S C16 CONECT S 4 N2 O8 O7 C18 CONECT O8 1 S CONECT O7 1 S CONECT C18 3 S C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 O1 C20 CONECT O1 2 C21 C26 CONECT C26 4 O1 H261 H262 H263 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 H19 CONECT C16 4 N2 C17 H161 H162 CONECT C17 4 C16 C25 C24 H17 CONECT C25 4 C17 H251 H252 H253 CONECT C24 4 C17 H241 H242 H243 CONECT H 1 C CONECT H27 1 C27 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET DJR 77 HETNAM DJR (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1- HETNAM 2 DJR BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL] HETNAM 3 DJR AMINO}PROPYL]CARBAMATE FORMUL DJR C28 H38 N2 O8 S1 RESIDUE DJT 60 CONECT C1 4 C2 N10 C13 H1 CONECT C2 3 C1 N3 O6 CONECT CL2 1 C16 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C7 C8 CONECT C5 3 C4 N9 H5 CONECT O6 1 C2 CONECT C7 4 C4 C8 H7 H7A CONECT C8 4 C4 C7 H8 H8A CONECT N9 2 C5 HN9 CONECT N10 3 C1 C11 C24 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C13 S14 H12 CONECT C13 4 C1 C12 H13 H13A CONECT S14 4 C12 C15 O22 O23 CONECT C15 3 S14 C16 C20 CONECT C16 3 CL2 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O22 1 S14 CONECT O23 1 S14 CONECT C24 3 N10 O25 C27 CONECT O25 1 C24 CONECT C26 4 C27 C28 H26 H26A CONECT C27 4 C24 C26 C28 C33 CONECT C28 4 C26 C27 H28 H28A CONECT C29 3 C30 C34 H29 CONECT C30 3 C29 C31 F35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C27 C32 C34 CONECT C34 3 C29 C33 H34 CONECT F35 1 C30 CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H5 1 C5 CONECT HN9 1 N9 END HET DJT 60 HETNAM DJT (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl HETNAM 2 DJT )cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyr HETNAM 3 DJT rolidine-2-carboxamide FORMUL DJT C25 H25 Cl1 F1 N3 O4 S1 RESIDUE DJZ 64 CONECT O1 2 C2 C8 CONECT C2 3 O1 N3 C7 CONECT N3 2 C2 C6 CONECT N4 2 C5 C6 CONECT C5 3 N4 C7 H5 CONECT C6 3 N3 N4 N17 CONECT C7 3 C2 C5 H7 CONECT C8 3 O1 C9 C13 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C9 H15 H15A H15B CONECT C16 2 C11 N24 CONECT N17 3 C6 C18 HN17 CONECT C18 4 N17 C19 C23 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 N21 H20 H20A CONECT N21 3 C20 C22 C25 CONECT C22 4 N21 C23 H22 H22A CONECT C23 4 C18 C22 H23 H23A CONECT N24 1 C16 CONECT C25 4 N21 C26 H25 H25A CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 S32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT S32 4 C29 O33 O34 C35 CONECT O33 1 S32 CONECT O34 1 S32 CONECT C35 4 S32 H35 H35A H35B CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET DJZ 64 HETNAM DJZ 3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperi HETNAM 2 DJZ din-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile FORMUL DJZ C26 H29 N5 O3 S1 RESIDUE DK1 21 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O2 C1 CONECT O2 1 C2 CONECT C1 3 C2 N1 C3 CONECT N1 2 C1 C10 CONECT C10 3 N1 C9 C5 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 CL2 C7 CONECT CL2 1 C8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 CL1 C5 CONECT CL1 1 C6 CONECT C5 3 C10 C6 C4 CONECT C4 3 C5 O3 C3 CONECT O3 2 C4 HO3 CONECT C3 3 C1 C4 H3 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H7 1 C7 CONECT HO3 1 O3 CONECT H3 1 C3 END HET DK1 21 HETSYN DK1 DCKA, 5,7-DICHLOROKYNURENIC ACID HETNAM DK1 5,7-DICHLORO-4-HYDROXYQUINOLINE-2-CARBOXYLIC ACID FORMUL DK1 C10 H5 Cl2 N1 O3 RESIDUE DK2 39 CONECT O11 1 C7 CONECT C7 3 O11 C5 N8 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 C3 C9 CONECT C3 3 C4 C2 H3 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 C23 CONECT C23 3 C2 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT N8 3 C7 C9 C12 CONECT C9 3 C4 N8 O10 CONECT O10 1 C9 CONECT C12 4 N8 C13 C16 H12 CONECT C13 3 C12 O14 O15 CONECT O14 2 C13 HO14 CONECT O15 1 C13 CONECT C16 4 C12 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 O26 C21 CONECT O26 2 C20 HO26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HO24 1 O24 CONECT H12 1 C12 CONECT HO14 1 O14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HO26 1 O26 CONECT H21 1 C21 CONECT H22 1 C22 END HET DK2 39 HETNAM DK2 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOIS HETNAM 2 DK2 OINDOLINE-5-CARBOXYLIC ACID FORMUL DK2 C18 H13 N1 O7 RESIDUE DK3 42 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 O1 H13 H13A H13B CONECT C11 4 C12 C10 H11 H11A CONECT O3 2 C3 HO3 CONECT C3 4 O3 C2 C4 H3 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 O1 O2 CONECT O1 2 C13 C1 CONECT O2 1 C1 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C11 C9 H10 H10A CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET DK3 42 HETNAM DK3 methyl (3S)-3-hydroxydodecanoate FORMUL DK3 C13 H26 O3 RESIDUE DK4 32 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 C10 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 C9 C10 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 F3 C4 H3 CONECT F3 1 C3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 F8 C9 CONECT F8 1 C8 CONECT C9 3 N2 C8 O9 CONECT O9 1 C9 CONECT C10 3 N1 N2 O10 CONECT O10 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 END HET DK4 32 HETNAM DK4 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-5-fluoropyri HETNAM 2 DK4 midine-2,4(1H,3H)-dione FORMUL DK4 C10 H12 F2 N2 O6 RESIDUE DK5 44 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 C10 CONECT C2 4 C1 C3 H2 H2A CONECT N2 2 C9 C10 CONECT C3 4 C2 F3 C4 H3 CONECT F3 1 C3 CONECT N3 3 C9 C11 HN3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 N3 C8 CONECT C10 3 N1 N2 O10 CONECT O10 1 C10 CONECT C11 3 N3 O11 C12 CONECT O11 1 C11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET DK5 44 HETNAM DK5 1-(2,3-dideoxy-3-fluoro-beta-D-arabino-hexopyranosyl)-4 HETNAM 2 DK5 -[(phenylcarbonyl)amino]pyrimidin-2(1H)-one FORMUL DK5 C17 H18 F1 N3 O5 RESIDUE DKA 32 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO2 1 O2 END HET DKA 32 HETNAM DKA DECANOIC ACID FORMUL DKA C10 H20 O2 RESIDUE DKD 48 CONECT CAK 3 CAG CAX HAK CONECT CAG 3 CAK CAD HAG CONECT CAD 3 CAG CAH HAD CONECT CAH 3 CAD CAL HAH CONECT CAL 3 CAH CAX HAL CONECT CAX 3 CAK CAL CAS CONECT CAS 4 CAX CAZ HAS HASA CONECT CAZ 4 CAS CAU OAT HAZ CONECT CAU 3 CAZ OAB OAA CONECT OAB 1 CAU CONECT OAA 2 CAU HOAA CONECT OAT 2 CAZ CAY CONECT CAY 3 OAT CAP CAO CONECT CAP 3 CAY CAN HAP CONECT CAN 3 CAP CAW HAN CONECT CAO 3 CAY CAM HAO CONECT CAM 3 CAO CAW HAM CONECT CAW 3 CAN CAM CAR CONECT CAR 4 CAW CAQ HAR HARA CONECT CAQ 4 CAR CAV HAQ HAQA CONECT CAV 3 CAQ CAI CAJ CONECT CAI 3 CAV CAE HAI CONECT CAE 3 CAI CAC HAE CONECT CAC 3 CAE CAF HAC CONECT CAF 3 CAC CAJ HAF CONECT CAJ 3 CAV CAF HAJ CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAZ 1 CAZ CONECT HOAA 1 OAA CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAJ 1 CAJ END HET DKD 48 HETNAM DKD (2S)-2-(4-phenethylphenoxy)-3-phenyl-propanoic acid FORMUL DKD C23 H22 O3 RESIDUE DKI 41 CONECT FAF 1 CAU CONECT CAU 3 FAF CAI CAZ CONECT CAI 3 CAU CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAV HAJ CONECT CAV 3 CAJ FAG CAZ CONECT FAG 1 CAV CONECT CAZ 3 CAU CAV NAQ CONECT NAQ 3 CAZ CAS HAQ CONECT CAS 3 NAQ SAE NBA CONECT SAE 1 CAS CONECT NBA 3 CAS NAP CAT CONECT NAP 2 NBA CAX CONECT CAT 3 NBA NAA NAO CONECT NAA 3 CAT HAA1 HAA2 CONECT NAO 2 CAT CAX CONECT CAX 3 NAP NAO NAR CONECT NAR 3 CAX CAW HAR CONECT CAW 3 NAR CAL CAK CONECT CAL 3 CAW CAN HAL CONECT CAN 3 CAL CAY HAN CONECT CAK 3 CAW CAM HAK CONECT CAM 3 CAK CAY HAM CONECT CAY 3 CAN CAM SBB CONECT SBB 4 CAY OAC OAD NAB CONECT OAC 1 SBB CONECT OAD 1 SBB CONECT NAB 3 SBB HAB1 HAB2 CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAQ 1 NAQ CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAR 1 NAR CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET DKI 41 HETSYN DKI CDK 1/2 INHIBITOR HETNAM DKI 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLU HETNAM 2 DKI OROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE FORMUL DKI C15 H13 F2 N7 O2 S2 RESIDUE DKK 51 CONECT C1 3 N2 N3 N4 CONECT O5 2 N4 C6 CONECT C7 4 C6 N8 H7 H7A CONECT C9 3 C11 N8 O10 CONECT C11 4 C9 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N21 CONECT C19 2 C13 N20 CONECT C22 4 N21 C23 H22 H22A CONECT C30 3 C31 C29 H30 CONECT C31 3 C30 C26 H31 CONECT N2 2 C1 HN2 CONECT N3 3 C1 HN3 HN3A CONECT N4 3 C1 O5 HN4 CONECT C6 4 O5 C7 H6 H6A CONECT N8 3 C7 C9 HN8 CONECT O10 1 C9 CONECT C17 3 C12 C16 F18 CONECT F18 1 C17 CONECT N20 1 C19 CONECT N21 3 C16 C22 HN21 CONECT C23 4 C22 F24 F25 C26 CONECT F24 1 C23 CONECT F25 1 C23 CONECT C26 3 C31 C23 N27 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 H28 CONECT C29 3 C30 C28 H29 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN8 1 N8 CONECT HN21 1 N21 CONECT H28 1 C28 CONECT H29 1 C29 END HET DKK 51 HETNAM DKK N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difl HETNAM 2 DKK uoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamid HETNAM 3 DKK e FORMUL DKK C19 H20 F3 N7 O2 RESIDUE DKT 112 CONECT N 3 CC1 CA1 HN CONECT CC1 3 N OC2 O12 CONECT OC2 2 CC1 CC2 CONECT CC2 4 OC2 CC3 HC21 HC22 CONECT CC3 3 CC2 C2 C5 CONECT C2 3 CC3 C3 H2 CONECT C3 3 C2 C1 H3 CONECT C1 3 C3 C4 H1 CONECT C4 3 C1 C5 H4 CONECT C5 3 CC3 C4 H5 CONECT O12 1 CC1 CONECT CA1 4 N CB1 C7 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 CD2 HG1 CONECT CD1 4 CG1 CE1 HD11 HD12 CONECT CD2 4 CG1 CE2 HD21 HD22 CONECT CE1 4 CD1 CZ1 HE11 HE12 CONECT CE2 4 CD2 CZ1 HE21 HE22 CONECT CZ1 4 CE1 CE2 HZ11 HZ12 CONECT C6 3 O C7 N1 CONECT O 1 C6 CONECT C7 3 CA1 C6 O1 CONECT O1 1 C7 CONECT N1 3 C6 CA2 HN1 CONECT CA2 4 N1 CB2 C8 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 HG21 HG22 CONECT CD3 4 CG2 NE3 HD31 HD32 CONECT NE3 3 CD3 CZ2 HNE CONECT CZ2 3 NE3 NH1 NH2 CONECT NH1 3 CZ2 HH11 HH12 CONECT NH2 2 CZ2 HH21 CONECT C8 3 CA2 O2 N2 CONECT O2 1 C8 CONECT N2 3 C8 CA3 HN2 CONECT CA3 4 N2 C9 CB3 HA3 CONECT C9 3 CA3 O3 N3 CONECT O3 1 C9 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 CD4 HG31 HG32 CONECT CD4 3 CG3 OE4 OE5 CONECT OE4 2 CD4 HOE CONECT OE5 1 CD4 CONECT N3 3 C9 CA4 HN3 CONECT CA4 4 N3 CB4 C10 HA4 CONECT CB4 4 CA4 CG4 HB41 HB42 CONECT CG4 4 CB4 CD5 CD6 HG4 CONECT CD5 4 CG4 CE6 HD51 HD52 CONECT CD6 4 CG4 CE7 HD61 HD62 CONECT CE6 4 CD5 CZ3 HE61 HE62 CONECT CE7 4 CD6 CZ3 HE71 HE72 CONECT CZ3 4 CE6 CE7 HZ31 HZ32 CONECT C10 3 CA4 OT OXT CONECT OT 1 C10 CONECT OXT 2 C10 HXT CONECT HN 1 N CONECT HC21 1 CC2 CONECT HC22 1 CC2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HZ11 1 CZ1 CONECT HZ12 1 CZ1 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HNE 1 NE3 CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HN2 1 N2 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HOE 1 OE4 CONECT HN3 1 N3 CONECT HA4 1 CA4 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HG4 1 CG4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HE61 1 CE6 CONECT HE62 1 CE6 CONECT HE71 1 CE7 CONECT HE72 1 CE7 CONECT HZ31 1 CZ3 CONECT HZ32 1 CZ3 CONECT HXT 1 OXT END HET DKT 112 HETNAM DKT 4-[2-(3-BENZYLOXYCARBONYLAMINO-4-CYCLOHEXYL-1-HYDROXY-2 HETNAM 2 DKT -OXO-BUTYLAMINO)-5-GUANIDINO-PENTANOYLAMINO]-4-(1-CARBO HETNAM 3 DKT XY-2-CYCLOHEXYL-ETHYLCARBAMOYL)-BUTYRIC ACID FORMUL DKT C38 H57 N7 O10 RESIDUE DKX 32 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 C10 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 C9 C10 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 F3 C4 H3 CONECT F3 1 C3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 C8 O9 CONECT O9 1 C9 CONECT C10 3 N1 N2 O10 CONECT O10 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN2 1 N2 END HET DKX 32 HETNAM DKX 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrimidine-2, HETNAM 2 DKX 4(1H,3H)-dione FORMUL DKX C10 H13 F1 N2 O6 RESIDUE DKY 45 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 C10 CONECT C2 4 C1 O2 C3 H2 CONECT N2 2 C9 C10 CONECT O2 2 C2 HO2 CONECT C3 4 C2 F3 C4 H3 CONECT F3 1 C3 CONECT N3 3 C9 C11 HN3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 N3 C8 CONECT C10 3 N1 N2 O10 CONECT O10 1 C10 CONECT C11 3 N3 O11 C12 CONECT O11 1 C11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET DKY 45 HETNAM DKY 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-4-[(phenylca HETNAM 2 DKY rbonyl)amino]pyrimidin-2(1H)-one FORMUL DKY C17 H18 F1 N3 O6 RESIDUE DKZ 33 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 C10 CONECT C2 4 C1 O2 C3 H2 CONECT N2 2 C9 C10 CONECT O2 2 C2 HO2 CONECT C3 4 C2 F3 C4 H3 CONECT F3 1 C3 CONECT N3 3 C9 HN3 HN3A CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 N3 C8 CONECT C10 3 N1 N2 O10 CONECT O10 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 END HET DKZ 33 HETNAM DKZ 4-amino-1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrim HETNAM 2 DKZ idin-2(1H)-one FORMUL DKZ C10 H14 F1 N3 O5 RESIDUE DL4 72 CONECT O3 2 C27 HO3 CONECT C27 3 O3 O2 C25 CONECT O2 1 C27 CONECT C25 4 C27 C26 C24 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C24 4 C25 C23 H24 H24A CONECT C23 4 C24 C22 H23 H23A CONECT C22 4 C23 C20 H22 H22A CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C8 C13 H14 CONECT C8 4 C14 C7 C9 H8 CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H18 H18A H18B CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 4 C8 C11 C10 H9 CONECT C10 4 C9 C1 C19 C5 CONECT C1 4 C10 C2 H1 H1A CONECT C19 4 C10 H19 H19A H19B CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 O1 C2 CONECT O1 1 C3 CONECT C2 4 C1 C3 H2 H2A CONECT HO3 1 O3 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H2A 1 C2 END HET DL4 72 HETNAM DL4 (14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid FORMUL DL4 C27 H42 O3 RESIDUE DL6 32 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 C4 O5 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 N1 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 C8 O7 CONECT C8 4 C7 N2 H81 H82 CONECT N2 2 C8 N3 CONECT N3 2 N2 N4 CONECT N4 1 N3 CONECT O7 1 C7 CONECT O5 2 C5 C1 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 END HET DL6 32 HETSYN DL6 N-AZIDOACETYL-BETA-D-GLUCOPYRANOSYLAMINE HETNAM DL6 2-AZIDO-N-((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXY HETNAM 2 DL6 METHYL)-TETRAHYDRO-2H-PYRAN-2-YL)ACETAMIDE FORMUL DL6 C8 H14 N4 O6 RESIDUE DL7 72 CONECT O3 1 C27 CONECT C27 3 O3 O2 C25 CONECT O2 2 C27 HO2 CONECT C25 4 C27 C26 C24 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C24 4 C25 C23 H24 H24A CONECT C23 4 C24 C22 H23 H23A CONECT C22 4 C23 C20 H22 H22A CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C8 C13 H14 CONECT C8 3 C14 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C6 4 C7 C5 H6 H6A CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H18 H18A H18B CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 4 C8 C11 C10 H9 CONECT C10 4 C9 C1 C19 C5 CONECT C1 4 C10 C2 H1 H1A CONECT C19 4 C10 H19 H19A H19B CONECT C5 4 C6 C10 C4 H5 CONECT C4 4 C5 C3 H4 H4A CONECT C3 3 C4 O1 C2 CONECT O1 1 C3 CONECT C2 4 C1 C3 H2 H2A CONECT HO2 1 O2 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H2 1 C2 CONECT H2A 1 C2 END HET DL7 72 HETNAM DL7 (5beta,14beta,17alpha,25R)-3-oxocholest-7-en-26-oic aci HETNAM 2 DL7 d FORMUL DL7 C27 H42 O3 RESIDUE DL8 46 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C10 CONECT C10 3 C11 C9 N4 CONECT C9 3 C10 N2 H9 CONECT N4 2 C10 N3 CONECT N3 2 N4 N2 CONECT N2 3 C9 N3 C8 CONECT C8 4 N2 C7 H81 H82 CONECT C7 3 C8 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET DL8 46 HETNAM DL8 N-[(4-PHENYL-1H-1,2,3-TRIAZOL-1-YL)ACETYL]-BETA-D-GLUCO HETNAM 2 DL8 PYRANOSYLAMINE FORMUL DL8 C16 H20 N4 O6 RESIDUE DLA 12 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 C2 HO3 CONECT C1 3 O1 O2 C2 CONECT C2 4 O3 C1 C3 H2 CONECT C3 4 C2 H31 H32 H33 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET DLA 12 HETNAM DLA D-LACTIC ACID FORMUL DLA C3 H6 O3 RESIDUE DLD 65 CONECT O11 2 C12 C1B CONECT C12 4 O11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 2 C13 N15 CONECT N15 2 N14 N16 CONECT N16 1 N15 CONECT C1A 4 C2A O4B O5A H1A CONECT C1B 4 O11 C2B O5B H1B CONECT C2A 4 C1A N2A C3A H2A CONECT N2A 3 C2A C7A HN2A CONECT C2B 4 C1B N2B C3B H2B CONECT N2B 3 C2B C7B HN2B CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C4A HO4A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1A C4B CONECT C5A 4 C4A O5A C6A H5A CONECT O5A 2 C1A C5A CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C1B C5B CONECT C6A 4 C5A O6A H6A H6AA CONECT O6A 2 C6A HO6A CONECT C6B 4 C5B O6B H6B H6BA CONECT O6B 2 C6B HO6B CONECT C7A 3 N2A O7A C8A CONECT O7A 1 C7A CONECT C7B 3 N2B O7B C8B CONECT O7B 1 C7B CONECT C8A 4 C7A H8A H8AA H8AB CONECT C8B 4 C7B H8B H8BA H8BB CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT HN2A 1 N2A CONECT H2B 1 C2B CONECT HN2B 1 N2B CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H4B 1 C4B CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT HO6A 1 O6A CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT HO6B 1 O6B CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A CONECT H8B 1 C8B CONECT H8BA 1 C8B CONECT H8BB 1 C8B END HET DLD 65 HETNAM DLD 2-azidoethyl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deo HETNAM 2 DLD xy-beta-D-galactopyranosyl]-2-deoxy-beta-D-glucopyranos HETNAM 3 DLD ide FORMUL DLD C18 H31 N5 O11 RESIDUE DLE 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET DLE 22 HETNAM DLE D-LEUCINE FORMUL DLE C6 H13 N1 O2 RESIDUE DLF 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DLF 22 HETNAM DLF 2-DEOXY-ALPHA-L-FUCOPYRANOSIDE FORMUL DLF C6 H12 O4 RESIDUE DLG 41 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C11 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET DLG 41 HETSYN DLG 2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL HETNAM DLG HEXYL 3-DEOXY-BETA-D-GALACTOPYRANOSE FORMUL DLG C12 H24 O5 RESIDUE DLI 50 CONECT C4 3 C5 C3 F10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 F13 CONECT C7 4 C8 C3 C9 H7 CONECT C8 4 C7 N11 H81 H82 CONECT C10 4 S1 H101 H102 H103 CONECT C17 3 N16 N18 H17 CONECT C20 3 C14 C19 H20 CONECT C21 3 C19 C23 C27 CONECT C24 3 C23 C25 H24 CONECT C26 3 C25 C27 S1 CONECT C1 3 C6 C2 F15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C7 C2 CONECT C9 4 C7 C12 N22 H9 CONECT F10 1 C4 CONECT N11 3 C8 C12 C14 CONECT C12 4 C9 N11 H121 H122 CONECT F13 1 C6 CONECT C14 3 C20 N11 N16 CONECT F15 1 C1 CONECT N16 2 C17 C14 CONECT N18 2 C17 C19 CONECT C19 3 C20 C21 N18 CONECT N22 3 C9 H221 H222 CONECT C23 3 C21 C24 H23 CONECT C25 3 C24 C26 H25 CONECT C27 3 C21 C26 H27 CONECT S1 4 C10 C26 O2 O1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 END HET DLI 50 HETNAM DLI (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}- HETNAM 2 DLI 4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE FORMUL DLI C21 H19 F3 N4 O2 S1 RESIDUE DLL 52 CONECT O 1 CAZ CONECT CB 4 CG CAZ HB1C HB2C CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CD1 3 CG CE1 HD1 CONECT CE2 3 CD2 CZ HE2 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE2 CE1 HZ CONECT P 4 O2P O3P O1P O5' CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O1P 2 P CAZ CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H3' CONECT C2' 4 O2' C1' C3' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT CAZ 3 O CB O1P CONECT N6 3 C6 H61N H62N CONECT C4' 4 C5' O4' C3' H4' CONECT N1 2 C6 C2 CONECT C3' 4 O3' C2' C4' HA CONECT C2 3 N1 N3 H2 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 O3' CONECT HA 1 C3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H8 1 C8 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H2 1 C2 END HET DLL 52 HETNAM DLL 5'-O-[HYDROXY(PHENYLACETYL)PHOSPHORYL]ADENOSINE FORMUL DLL C18 H20 N5 O8 P1 RESIDUE DLM 33 CONECT O12 2 C11 C4 CONECT C11 3 O12 C14 C10 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H1 CONECT C1 3 C2 C6 H2 CONECT C2 3 C1 C3 O30 CONECT O21 2 C16 H3 CONECT O22 2 C18 H4 CONECT C3 3 C2 C9 C4 CONECT C18 3 O22 C19 C17 CONECT C19 3 C14 C18 H5 CONECT C17 3 C18 O24 C16 CONECT O24 2 C17 H6 CONECT C16 3 C15 O21 C17 CONECT C10 3 C11 O27 C9 CONECT O27 2 C10 H7 CONECT C9 3 C3 C10 H8 CONECT C4 3 O12 C3 C5 CONECT C5 3 C4 C6 H9 CONECT C6 3 C1 C5 O29 CONECT O29 2 C6 H10 CONECT O30 2 C2 H11 CONECT H1 1 C15 CONECT H2 1 C1 CONECT H3 1 O21 CONECT H4 1 O22 CONECT H5 1 C19 CONECT H6 1 O24 CONECT H7 1 O27 CONECT H8 1 C9 CONECT H9 1 C5 CONECT H10 1 O29 CONECT H11 1 O30 END HET DLM 33 HETSYN DLM Delphinidin HETNAM DLM 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium FORMUL DLM C15 H11 O7 1+ RESIDUE DLN 37 CONECT C20 4 C19 H201 H202 H203 CONECT C19 4 C20 C21 N7 H19 CONECT C21 4 C19 H211 H212 H213 CONECT N7 3 C19 N8 C3 CONECT N8 2 N7 CAI CONECT C3 3 N7 N2 C4 CONECT N2 2 C3 C1 CONECT C1 3 N2 N6 H1 CONECT N6 2 C1 C5 CONECT C5 3 N6 N10 C4 CONECT N10 3 C5 H101 H102 CONECT C4 3 C3 C5 CAI CONECT C11 2 C12 CAM CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 O18 CONECT O18 2 C14 H18 CONECT CAI 3 N8 C4 CAM CONECT CAM 2 C11 CAI CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1 1 C1 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H18 1 O18 END HET DLN 37 HETNAM DLN 3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimid HETNAM 2 DLN in-3-yl]ethynyl}phenol FORMUL DLN C16 H15 N5 O1 RESIDUE DLP 134 CONECT C1 4 C2 O3P HC11 HC12 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 O3 HC31 HC32 CONECT C4 4 C5 O4P HC41 HC42 CONECT C5 4 C4 N HC51 HC52 CONECT C6 4 N HC61 HC62 HC63 CONECT C7 4 N HC71 HC72 HC73 CONECT C8 4 N HC81 HC82 HC83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET DLP 134 HETSYN DLP DI-LINOLEOYL-3-SN-PHOSPHATIDYLCHOLINE HETNAM DLP 1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL DLP C44 H80 N1 O8 P1 RESIDUE DLS 34 CONECT C2 4 C1 H21 H22 H23 CONECT O1 1 C1 CONECT C1 3 C2 O1 N CONECT N 3 C1 CA H CONECT CA 4 N C CB HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CH HZ CONECT CH3 4 CH HH31 HH32 HH33 CONECT OH 1 CH CONECT CH 3 NZ CH3 OH CONECT OXT 2 C HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT HXT 1 OXT END HET DLS 34 HETNAM DLS DI-ACETYL-LYSINE FORMUL DLS C10 H18 N2 O4 RESIDUE DLT 29 CONECT CAF 4 CAE N3 HAF1 HAF2 CONECT CAE 4 CAF F26 HAE1 HAE2 CONECT CAA 4 N3 HAA1 HAA2 HAA3 CONECT CAH 4 N3 HAH1 HAH2 HAH3 CONECT CAJ 4 CAK N3 HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 3 CAL OAC OAB CONECT N3 4 CAF CAA CAH CAJ CONECT OAC 2 CAM HAC CONECT F26 1 CAE CONECT OAB 1 CAM CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAC 1 OAC END HET DLT 29 HETNAM DLT 3-Carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminiu HETNAM 2 DLT m FORMUL DLT C8 H17 F1 N1 O2 1+ RESIDUE DLU 49 CONECT CAA 4 CBA HAA HAAA HAAB CONECT OAB 1 CAR CONECT OAC 1 CAS CONECT OAD 1 CAZ CONECT OAE 2 CAW H20 CONECT FAF 1 CAT CONECT FAG 1 CAU CONECT CAH 3 CAI CAT HAH CONECT CAI 3 CAH CAV HAI CONECT CAJ 3 CAT CAU HAJ CONECT CAK 3 CAX NBD HAK CONECT CAL 4 CAM OAQ HAL HALA CONECT CAM 4 CAL CBA HAM HAMA CONECT CAN 4 NAP CAV HAN HANA CONECT CAO 4 CBB NBD HAO HAOA CONECT NAP 3 CAN CAR HNAP CONECT OAQ 2 CAL CBB CONECT CAR 3 OAB NAP CAX CONECT CAS 3 OAC CAY NBC CONECT CAT 3 FAF CAH CAJ CONECT CAU 3 FAG CAJ CAV CONECT CAV 3 CAI CAN CAU CONECT CAW 3 OAE CAY CAZ CONECT CAX 3 CAK CAR CAZ CONECT CAY 3 CAS CAW NBD CONECT CAZ 3 OAD CAW CAX CONECT CBA 4 CAA CAM NBC HBA CONECT CBB 4 CAO OAQ NBC HBB CONECT NBC 3 CAS CBA CBB CONECT NBD 3 CAK CAO CAY CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT H20 1 OAE END HET DLU 49 HETSYN DLU Dolutegravir HETNAM DLU (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8 HETNAM 2 DLU -dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyr HETNAM 3 DLU azino[2,1-b][1,3]oxazine-9-carboxamide FORMUL DLU C20 H19 F2 N3 O5 RESIDUE DLY 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HXT 1 OXT END HET DLY 24 HETNAM DLY D-LYSINE FORMUL DLY C6 H14 N2 O2 RESIDUE DLZ 41 CONECT C7 4 C7A H7 H7A H7B CONECT C7A 3 C7 C5A N8 CONECT C5A 3 C7A C6 N5 CONECT C6 4 C5A H6 H6A H6B CONECT N5 2 C5A C4A CONECT C4A 3 N5 C4 C8 CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 2 C2 C8 CONECT C8 3 C4A N1 N8 CONECT N8 3 C7A C8 C1' CONECT C1' 4 N8 C2' H1' H1'A CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET DLZ 41 HETSYN DLZ 6,7-dimethyl-8-(1'-D-ribityl) lumazine HETNAM DLZ 1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8 HETNAM 2 DLZ (2H)-yl)-D-ribitol FORMUL DLZ C13 H18 N4 O6 RESIDUE DM0 36 CONECT OXT 2 C HXT CONECT N 3 CA CM1 CM2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 3 CE CH1 CH2 CONECT CH1 4 NZ HH1 HH1A HH1B CONECT CH2 4 NZ HH2 HH2A HH2B CONECT C 3 OXT CA O CONECT O 1 C CONECT CM1 4 N HM1 HM1A HM1B CONECT CM2 4 N HM2 HM2A HM2B CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HH1 1 CH1 CONECT HH1A 1 CH1 CONECT HH1B 1 CH1 CONECT HH2 1 CH2 CONECT HH2A 1 CH2 CONECT HH2B 1 CH2 CONECT HM1 1 CM1 CONECT HM1A 1 CM1 CONECT HM1B 1 CM1 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HXT 1 OXT END HET DM0 36 HETNAM DM0 N~2~,N~2~,N~6~,N~6~-tetramethyl-L-lysine FORMUL DM0 C10 H22 N2 O2 RESIDUE DM1 67 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET DM1 67 HETSYN DM1 DAUNORUBICIN HETNAM DM1 DAUNOMYCIN FORMUL DM1 C27 H29 N1 O10 RESIDUE DM2 68 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET DM2 68 HETSYN DM2 ADRIAMYCIN HETNAM DM2 DOXORUBICIN FORMUL DM2 C27 H29 N1 O11 RESIDUE DM3 66 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET DM3 66 HETNAM DM3 6-DEOXYDAUNOMYCIN FORMUL DM3 C27 H29 N1 O9 RESIDUE DM4 64 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET DM4 64 HETNAM DM4 1-O-DEMETHYL-6-DEOXYDOXORUBICIN FORMUL DM4 C26 H27 N1 O10 RESIDUE DM5 63 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET DM5 63 HETSYN DM5 4-DEMETHOXY-DAUNORUBICIN HETNAM DM5 IDARUBICIN FORMUL DM5 C26 H27 N1 O9 RESIDUE DM6 69 CONECT C1 3 C2 C15 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C16 O4 CONECT C5 3 C16 C17 O5 CONECT C6 3 C17 C20 O6 CONECT C7 4 C8 C20 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C19 H101 H102 CONECT C11 3 C18 C19 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 O14 H141 H142 CONECT C15 3 C1 C12 C16 CONECT C16 3 C4 C5 C15 CONECT C17 3 C5 C6 C18 CONECT C18 3 C11 C12 C17 CONECT C19 3 C10 C11 C20 CONECT C20 3 C6 C7 C19 CONECT C21 4 O4 H211 H212 H213 CONECT O4 2 C4 C21 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1' CONECT O9 2 C9 HO9 CONECT O11 2 C11 HO11 CONECT O12 1 C12 CONECT O13 1 C13 CONECT O14 2 C14 HO14 CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O4' 2 C4' HO'4 CONECT O5' 2 C1' C5' CONECT N3' 4 C3' HN'1 HN'2 HN'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT HO14 1 O14 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HO'4 1 O4' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT HN'3 1 N3' END HET DM6 69 HETSYN DM6 4'-EPIADRIAMYCIN HETNAM DM6 4'-EPIDOXORUBICIN FORMUL DM6 C27 H30 N1 O11 1+ RESIDUE DM7 68 CONECT C1 3 C2 C15 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C16 O4 CONECT C5 3 C16 C17 O5 CONECT C6 3 C17 C19 O6 CONECT C7 4 C8 C19 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C20 H101 H102 CONECT C11 3 C18 C20 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 O14 H141 H142 CONECT C15 3 C1 C12 C16 CONECT C16 3 C4 C5 C15 CONECT C17 3 C5 C6 C18 CONECT C18 3 C11 C12 C17 CONECT C19 3 C6 C7 C20 CONECT C20 3 C10 C11 C19 CONECT C21 4 O4 H211 H212 H213 CONECT O4 2 C4 C21 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1' CONECT O9 2 C9 HO9 CONECT O11 2 C11 HO11 CONECT O12 1 C12 CONECT O13 1 C13 CONECT O14 2 C14 HO14 CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' C5' I4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O5' 2 C1' C5' CONECT N3' 4 C3' HN'1 HN'2 HN'3 CONECT I4' 1 C4' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT HO14 1 O14 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT HN'3 1 N3' END HET DM7 68 HETSYN DM7 4'-DEOXY-4'-IODOADRIAMYCIN HETNAM DM7 4'-DEOXY-4'-IODODOXORUBICIN FORMUL DM7 C27 H29 I1 N1 O10 1+ RESIDUE DM8 67 CONECT C1 3 C2 C15 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C16 O4 CONECT C5 3 C16 C17 O5 CONECT C6 3 C17 C20 O6 CONECT C7 4 C8 C20 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C19 H101 H102 CONECT C11 3 C18 C19 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C1 C12 C16 CONECT C16 3 C4 C5 C15 CONECT C17 3 C5 C6 C18 CONECT C18 3 C11 C12 C17 CONECT C19 3 C10 C11 C20 CONECT C20 3 C6 C7 C19 CONECT C21 4 O4 H211 H212 H213 CONECT O4 2 C4 C21 CONECT O5 1 C5 CONECT O6 2 C6 H6 CONECT O7 2 C7 C1' CONECT O9 2 C9 H9 CONECT O11 2 C11 H11 CONECT O12 1 C12 CONECT O13 1 C13 CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' BR H2' CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O5' 2 C1' C5' CONECT O4' 2 C4' HO4' CONECT N3' 3 C3' HN'1 HN'2 CONECT BR 1 C2' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H6 1 O6 CONECT H9 1 O9 CONECT H11 1 O11 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HO4' 1 O4' CONECT HN'1 1 N3' CONECT HN'2 1 N3' END HET DM8 67 HETSYN DM8 WP401; DAUNOMYCIN DERIVATIVE; DAUNORUBICIN DERIVATIVE HETNAM DM8 2'-BROMO-4'-EPIDAUNORUBICIN FORMUL DM8 C27 H28 Br1 N1 O10 RESIDUE DM9 83 CONECT C1 3 C2 C15 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C16 CONECT O4 2 C4 C21 CONECT C5 3 O5 C16 C17 CONECT O5 2 C5 HO5 CONECT C6 3 O6 C17 C20 CONECT O6 2 C6 HO6 CONECT C7 4 O7 C8 C20 H7 CONECT O7 2 C7 C1' CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O9 C10 C13 CONECT O9 2 C9 HO9 CONECT C10 4 C9 C19 H101 H102 CONECT C11 3 O11 C18 C19 CONECT O11 2 C11 HO11 CONECT C12 3 O12 C15 C18 CONECT O12 2 C12 HO12 CONECT C13 3 C9 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C1 C12 C16 CONECT C16 3 C4 C5 C15 CONECT C17 3 C5 C6 C18 CONECT C18 3 C11 C12 C17 CONECT C19 3 C10 C11 C20 CONECT C20 3 C6 C7 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT N3' 3 C3' C31 C41 CONECT C31 4 N3' O31 H311 H312 CONECT O31 2 C31 HO31 CONECT C41 4 N3' C42 H411 H412 CONECT C42 4 C41 O42 H421 H422 CONECT O42 2 C42 C43 CONECT C43 4 O42 H431 H432 H433 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO31 1 O31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET DM9 83 HETNAM DM9 N-HYDROXYMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN FORMUL DM9 C31 H39 N1 O12 RESIDUE DMA 26 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET DMA 26 HETNAM DMA DIMETHYLALLYL DIPHOSPHATE FORMUL DMA C5 H12 O7 P2 RESIDUE DMB 34 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' CM3 CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' CM5 CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 O OXT CONECT CM3 4 C3' HM31 HM32 HM33 CONECT CM5 4 C5' HM51 HM52 HM53 CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O4' 2 C4' HO4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET DMB 34 HETNAM DMB 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID FORMUL DMB C15 H14 N2 O3 RESIDUE DMC 37 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 3 C CB1 CB2 CONECT CB1 3 CA CG HB1 CONECT CB2 4 CA HB21 HB22 HB23 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 OH CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 N CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT OH 2 CD1 HO CONECT N 3 CZ CH1 CH2 CONECT CH1 4 N CM1 HH11 HH12 CONECT CH2 4 N CM2 HH21 HH22 CONECT CM1 4 CH1 HM11 HM12 HM13 CONECT CM2 4 CH2 HM21 HM22 HM23 CONECT OXT 2 C HXT CONECT HB1 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HO 1 OH CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HXT 1 OXT END HET DMC 37 HETSYN DMC PARA-DIETHYLAMINO-O-HYDROXY-ALPHA-METHYL CINNAMIC ACID HETNAM DMC 3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC HETNAM 2 DMC ACID FORMUL DMC C14 H19 N1 O3 RESIDUE DMD 21 CONECT N3 3 C2 C3A HN31 CONECT N1 2 C2 C7A CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C9 CONECT C7 3 C7A C6 H71 CONECT C8 4 C5 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT HN31 1 N3 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET DMD 21 HETNAM DMD 5,6-DIMETHYLBENZIMIDAZOLE FORMUL DMD C9 H10 N2 RESIDUE DME 56 CONECT N1 4 C2 C13 C14 C15 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 4 C11 C16 C17 C18 CONECT C13 4 N1 H131 H132 H133 CONECT C14 4 N1 H141 H142 H143 CONECT C15 4 N1 H151 H152 H153 CONECT C16 4 N12 H161 H162 H163 CONECT C17 4 N12 H171 H172 H173 CONECT C18 4 N12 H181 H182 H183 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET DME 56 HETNAM DME DECAMETHONIUM ION FORMUL DME C16 H38 N2 2+ RESIDUE DMF 12 CONECT C1 4 N H11 H12 H13 CONECT C2 4 N H21 H22 H23 CONECT C 3 O N HC CONECT O 1 C CONECT N 3 C1 C2 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HC 1 C END HET DMF 12 HETNAM DMF DIMETHYLFORMAMIDE FORMUL DMF C3 H7 N1 O1 RESIDUE DMG 16 CONECT OXT 2 C HXT CONECT O 1 C CONECT C 3 OXT O CA CONECT CA 4 C N HA1 HA2 CONECT N 3 CA C4 C5 CONECT C4 4 N H41 H42 H43 CONECT C5 4 N H51 H52 H53 CONECT HXT 1 OXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET DMG 16 HETSYN DMG DIMETHYLGLYCINE HETNAM DMG N,N-DIMETHYLGLYCINE FORMUL DMG C4 H9 N1 O2 RESIDUE DMH 23 CONECT N 3 CA H2 H CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE1 CE2 CONECT CE1 4 ND2 HE11 HE12 HE13 CONECT CE2 4 ND2 HE21 HE22 HE23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HXT 1 OXT END HET DMH 23 HETNAM DMH N4,N4-DIMETHYL-ASPARAGINE FORMUL DMH C6 H12 N2 O3 RESIDUE DMI 16 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 CM2 N3 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT N3 3 C2 CM3 C4 CONECT CM3 4 N3 HM31 HM32 HM33 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT HN1 1 N1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H4 1 C4 CONECT H5 1 C5 END HET DMI 16 HETNAM DMI 2,3-DIMETHYLIMIDAZOLIUM ION FORMUL DMI C5 H9 N2 1+ RESIDUE DMJ 24 CONECT C4 4 O4 C3 C5 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 N5 H11 H12 CONECT N5 3 C1 C5 HN5 CONECT C5 4 C4 N5 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN5 1 N5 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET DMJ 24 HETNAM DMJ 1-DEOXYMANNOJIRIMYCIN FORMUL DMJ C6 H13 N1 O4 RESIDUE DMK 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 3 CB OD1 OD2 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT OD1 2 CG1 HD1 CONECT OD2 1 CG1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HO1 CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HD1 1 OD1 CONECT HO1 1 OXT END HET DMK 22 HETNAM DMK 3,3-DIMETHYL ASPARTIC ACID FORMUL DMK C6 H11 N1 O4 RESIDUE DML 8 CONECT CM1 3 HM11 HM12 HM13 CONECT CM2 3 HM21 HM22 HM23 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET DML 8 HETNAM DML TERMINAL DIMETHYL FORMUL DML C2 H6 RESIDUE DMM 83 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT N3' 3 C3' C33 C53 CONECT C33 4 N3' C23 H331 H332 CONECT C23 4 C33 O16 O23 H23 CONECT O16 2 C23 C63 CONECT C63 4 O16 C53 H631 H632 CONECT C53 4 N3' C63 H531 H532 CONECT O23 2 C23 C73 CONECT C73 4 O23 H731 H732 H733 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H331 1 C33 CONECT H332 1 C33 CONECT H23 1 C23 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H733 1 C73 END HET DMM 83 HETNAM DMM 3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN FORMUL DMM C32 H37 N1 O13 RESIDUE DMN 10 CONECT N1 3 C2 C3 HN1 CONECT C2 4 N1 H21 H22 H23 CONECT C3 4 N1 H31 H32 H33 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET DMN 10 HETNAM DMN DIMETHYLAMINE FORMUL DMN C2 H7 N1 RESIDUE DMO 24 CONECT CAO 4 CO NO CBO C CONECT CO 4 CAO F1 F2 HCO1 CONECT NO 3 CAO HNO1 HNO2 CONECT CBO 4 CAO CGO HBO1 HBO2 CONECT CGO 4 CBO CDO HGO1 HGO2 CONECT CDO 4 CGO NEO HDO1 HDO2 CONECT NEO 3 CDO HEO1 HEO2 CONECT C 3 CAO O OH CONECT O 1 C CONECT OH 2 C HXT CONECT F1 1 CO CONECT F2 1 CO CONECT HCO1 1 CO CONECT HNO1 1 NO CONECT HNO2 1 NO CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HGO1 1 CGO CONECT HGO2 1 CGO CONECT HDO1 1 CDO CONECT HDO2 1 CDO CONECT HEO1 1 NEO CONECT HEO2 1 NEO CONECT HXT 1 OH END HET DMO 24 HETNAM DMO ALPHA-DIFLUOROMETHYLORNITHINE FORMUL DMO C6 H12 F2 N2 O2 RESIDUE DMP 80 CONECT C1 3 N2 N7 O1 CONECT C3 4 C4 C30 N2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C60 N7 H6 CONECT C20 4 C21 N2 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C24 O27 H271 H272 CONECT C30 4 C3 C31 H301 H302 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT C60 4 C6 C61 H601 H602 CONECT C61 3 C60 C62 C66 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT C70 4 C71 N7 H701 H702 CONECT C71 3 C70 C72 C76 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 C77 CONECT C75 3 C74 C76 H75 CONECT C76 3 C71 C75 H76 CONECT C77 4 C74 O77 H771 H772 CONECT N2 3 C1 C3 C20 CONECT N7 3 C1 C6 C70 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O27 2 C27 HO27 CONECT O77 2 C77 HO77 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H72 1 C72 CONECT H73 1 C73 CONECT H75 1 C75 CONECT H76 1 C76 CONECT H771 1 C77 CONECT H772 1 C77 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO27 1 O27 CONECT HO77 1 O77 END HET DMP 80 HETSYN DMP DMP323(INHIBITOR OF DUPONT MERCK) HETNAM DMP [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI HETNAM 2 DMP S(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7 HETNAM 3 DMP -BIS(PHENYLMETHYL)]-2H-1,3-DIAZEPINONE FORMUL DMP C35 H38 N2 O5 RESIDUE DMQ 76 CONECT C1 3 O1 N2 N7 CONECT O1 1 C1 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 C20 H21A H22A CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 N7 C61 H6 CONECT C7 4 N7 C70 H71A H72 CONECT N7 3 C1 C6 C7 CONECT C20 3 C2 C21 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C28 H23 CONECT C28 3 C23 N29 C29 CONECT N29 3 C28 HN21 HN22 CONECT C29 3 C20 C28 H29 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C79 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 N79 C77 CONECT N79 3 C72 HN71 HN72 CONECT C77 3 C72 C78 H77 CONECT C78 3 C77 C79 H78 CONECT C79 3 C70 C78 H79 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN21 1 N29 CONECT HN22 1 N29 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT HN71 1 N79 CONECT HN72 1 N79 CONECT H77 1 C77 CONECT H78 1 C78 CONECT H79 1 C79 END HET DMQ 76 HETSYN DMQ DMP450(INHIBITOR OF DUPONT MERCK) HETNAM DMQ [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI HETNAM 2 DMQ S(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-BIS(PHE HETNAM 3 DMQ NYLMETHYL)-2H-1,3-DIAZEPINONE FORMUL DMQ C33 H36 N4 O3 RESIDUE DMR 15 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO11 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4A O4B CONECT O4A 2 C4 HO41 CONECT O4B 1 C4 CONECT HO11 1 O1B CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO41 1 O4A END HET DMR 15 HETSYN DMR D-Malate HETNAM DMR 2-HYDROXY-SUCCINIC ACID FORMUL DMR C4 H6 O5 RESIDUE DMS 10 CONECT S 3 O C1 C2 CONECT O 1 S CONECT C1 4 S H11 H12 H13 CONECT C2 4 S H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET DMS 10 HETNAM DMS DIMETHYL SULFOXIDE FORMUL DMS C2 H6 O1 S1 RESIDUE DMT 36 CONECT N 3 CN CA H CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB CD1 CD2 CD3 CONECT CD1 4 CG2 CE HD12 HD13 CONECT CD2 4 CG2 HD21 HD22 HD23 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CE 3 CD1 CZ HE CONECT CZ 3 CE CH HZ CONECT CH 4 CZ HH1 HH2 HH3 CONECT O 1 C CONECT OXT 2 C HXT CONECT OG1 2 CB HG1 CONECT H 1 N CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HA 1 CA CONECT HB 1 CB CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HE 1 CE CONECT HZ 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HXT 1 OXT CONECT HG1 1 OG1 END HET DMT 36 HETNAM DMT 3-HYDROXY-4,4-DIMETHYL-2-(METHYLAMINO)-6-OCTENOIC ACID FORMUL DMT C11 H21 N1 O3 RESIDUE DMU 75 CONECT C1 4 C2 C6 O49 H1 CONECT C2 4 C1 C3 O55 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 O5 C57 H4 CONECT O5 2 C4 C6 CONECT C6 4 C1 O5 O16 H5 CONECT O7 2 C3 C10 CONECT O16 2 C6 C18 CONECT C18 4 O16 C19 H6 H7 CONECT C19 4 C18 C22 H8 H9 CONECT C22 4 C19 C25 H10 H11 CONECT C25 4 C22 C28 H12 H13 CONECT C28 4 C25 C31 H14 H15 CONECT C31 4 C28 C34 H16 H17 CONECT C34 4 C31 C37 H18 H19 CONECT C37 4 C34 C40 H20 H21 CONECT C40 4 C37 C43 H22 H23 CONECT C43 4 C40 H24 H25 H26 CONECT O49 2 C1 H27 CONECT O55 2 C2 H28 CONECT C57 4 C4 O61 H29 H30 CONECT O61 2 C57 H31 CONECT C5 4 C7 C10 O3 H32 CONECT C7 4 C5 C8 O4 H33 CONECT C8 4 C7 C9 O2 H34 CONECT C9 4 C8 O1 C11 H35 CONECT O1 2 C9 C10 CONECT C10 4 O7 C5 O1 H36 CONECT O2 2 C8 H37 CONECT O3 2 C5 H38 CONECT O4 2 C7 H39 CONECT C11 4 C9 O6 H40 H41 CONECT O6 2 C11 H42 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C34 CONECT H19 1 C34 CONECT H20 1 C37 CONECT H21 1 C37 CONECT H22 1 C40 CONECT H23 1 C40 CONECT H24 1 C43 CONECT H25 1 C43 CONECT H26 1 C43 CONECT H27 1 O49 CONECT H28 1 O55 CONECT H29 1 C57 CONECT H30 1 C57 CONECT H31 1 O61 CONECT H32 1 C5 CONECT H33 1 C7 CONECT H34 1 C8 CONECT H35 1 C9 CONECT H36 1 C10 CONECT H37 1 O2 CONECT H38 1 O3 CONECT H39 1 O4 CONECT H40 1 C11 CONECT H41 1 C11 CONECT H42 1 O6 END HET DMU 75 HETSYN DMU DECYLMALTOSIDE HETNAM DMU DECYL-BETA-D-MALTOPYRANOSIDE FORMUL DMU C22 H42 O11 RESIDUE DMV 22 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 C32 C4 O31 CONECT C32 4 C3 H323 H322 H321 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 H53 H52 H51 CONECT O11 2 C1 H1O CONECT O12 1 C1 CONECT O21 2 C2 H21 CONECT O31 2 C3 H31 CONECT H2 1 C2 CONECT H323 1 C32 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H53 1 C5 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H1O 1 O11 CONECT H21 1 O21 CONECT H31 1 O31 END HET DMV 22 HETNAM DMV 2,3-DIHYDROXY-VALERIANIC ACID FORMUL DMV C6 H12 O4 RESIDUE DMW 24 CONECT C5 3 C5M C4 C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C4 3 C5 O4 C3 CONECT O4 1 C4 CONECT C3 3 C4 C2 C3A CONECT C2 3 C3 C1 C3D CONECT C1 3 C2 O1 C6 CONECT O1 1 C1 CONECT C6 3 C5 C1 C6M CONECT C3A 3 C3 C3B H3A CONECT C3B 3 C3A C3C H3B CONECT C3C 3 C3B C3D H3C CONECT C3D 3 C2 C3C H3D CONECT C6M 4 C6 H6M1 H6M2 H6M3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H3A 1 C3A CONECT H3B 1 C3B CONECT H3C 1 C3C CONECT H3D 1 C3D CONECT H6M1 1 C6M CONECT H6M2 1 C6M CONECT H6M3 1 C6M END HET DMW 24 HETNAM DMW 2,3-DIMETHYL-1,4-NAPHTHOQUINONE FORMUL DMW C12 H10 O2 RESIDUE DMX 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N8 H71 H72 CONECT N8 4 C7 C9 C12 C13 CONECT C9 4 N8 C17 H91 H92 CONECT C10 4 S11 C17 H101 H102 CONECT S11 4 C10 O14 O15 O16 CONECT C12 4 N8 H121 H122 H123 CONECT C13 4 N8 H131 H132 H133 CONECT O14 1 S11 CONECT O15 1 S11 CONECT O16 1 S11 CONECT C17 4 C9 C10 H171 H172 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 END HET DMX 36 HETNAM DMX 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE FORMUL DMX C12 H19 N1 O3 S1 RESIDUE DMY 62 CONECT C1 3 O1 N1 H1 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N2 C7 CONECT N2 3 C4 C5 C6 CONECT C5 3 C2 N2 H5 CONECT C6 4 N2 H61 H62 H63 CONECT C7 3 C4 O2 N3 CONECT O2 1 C7 CONECT N3 3 C7 C8 HN3 CONECT C8 3 N3 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N4 C13 CONECT N4 3 C10 C11 C12 CONECT C11 3 C8 N4 H11 CONECT C12 4 N4 H121 H122 H123 CONECT C13 3 C10 O3 N5 CONECT O3 1 C13 CONECT N5 3 C13 C14 HN5 CONECT C14 3 N5 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N6 C19 CONECT N6 3 C16 C17 C18 CONECT C17 3 C14 N6 H17 CONECT C18 4 N6 H181 H182 H183 CONECT C19 3 C16 O4 N7 CONECT O4 1 C19 CONECT N7 3 C19 C20 HN7 CONECT C20 4 N7 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 N8 N9 CONECT N8 2 C22 HN8 CONECT N9 3 C22 HN91 HN92 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN7 1 N7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN8 1 N8 CONECT HN91 1 N9 CONECT HN92 1 N9 END HET DMY 62 HETSYN DMY DISTAMYCIN; STALLIMYCIN HETNAM DMY DISTAMYCIN A FORMUL DMY C22 H27 N9 O4 RESIDUE DMZ 40 CONECT C18 3 C19 C17 H18 CONECT C19 3 C18 C20 C41 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C21 C17 S2 CONECT C17 3 C18 C16 H17 CONECT C41 4 C19 H411 H412 H413 CONECT S2 4 C16 O3 O4 N6 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N6 3 S2 C31 C22 CONECT C31 4 N6 H311 H312 H313 CONECT C22 3 N6 C23 N8 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 N7 H24 CONECT N7 2 C24 N8 CONECT N8 3 C22 N7 C25 CONECT C25 3 N8 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 END HET DMZ 40 HETSYN DMZ DIMETHYLSULFAPHENAZOLE HETNAM DMZ 4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESU HETNAM 2 DMZ LFONAMIDE FORMUL DMZ C17 H17 N3 O2 S1 RESIDUE DN 23 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'2 CONECT C1' 4 O4' C2' H1' H1'2 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H1'2 1 C1' CONECT H2'2 1 C2' END HET DN 23 HETNAM DN UNKNOWN 2'-DEOXYNUCLEOTIDE FORMUL DN C5 H11 O6 P1 RESIDUE DN1 70 CONECT N1 3 C2 C24 H1 CONECT C2 4 N1 C1 C22 C23 CONECT C1 3 C2 O2 N3 CONECT O2 1 C1 CONECT N3 3 C1 C4 H3 CONECT C4 4 N3 C5 C9 H4 CONECT C5 4 C4 C8 H5C1 H5C2 CONECT C6 4 C8 H6C1 H6C2 H6C3 CONECT C7 4 C8 H7C1 H7C2 H7C3 CONECT C8 4 C5 C6 C7 H8 CONECT C9 3 C4 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C13 C17 H12 CONECT C13 4 C12 C14 H13 H13D CONECT C14 4 C13 F15 F16 H14 CONECT F15 1 C14 CONECT F16 1 C14 CONECT C17 4 C12 C18 O21 H17 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT O21 2 C17 H21 CONECT C22 4 C2 C30 H221 H222 CONECT C23 4 C2 C25 H231 H232 CONECT C24 3 N1 C25 C26 CONECT C25 3 C23 C24 C27 CONECT C26 3 C24 C29 H26 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C26 C28 H29 CONECT C30 3 C22 C31 C34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 S33 H32 CONECT S33 2 C32 C34 CONECT C34 3 C30 S33 C35 CONECT C35 3 C34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 H37 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8 1 C8 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13D 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 O19 CONECT H21 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H37 1 O37 END HET DN1 70 HETSYN DN1 PEPTIDOMIMETIC INHIBITOR HETNAM DN1 3-({(2S)-2-[({(1R)-1-[({(1R)-1-[(R)-CARBOXY(HYDROXY)MET HETNAM 2 DN1 HYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}A HETNAM 3 DN1 MINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHE HETNAM 4 DN1 NE-2-CARBOXYLIC ACID FORMUL DN1 C26 H31 F2 N3 O7 S1 RESIDUE DN2 70 CONECT N1 3 C2 C24 H1 CONECT C2 4 N1 C1 C22 C23 CONECT C1 3 C2 O2 N3 CONECT O2 1 C1 CONECT N3 3 C1 C4 H3 CONECT C4 4 N3 C5 C9 H4 CONECT C5 4 C4 C8 H5C1 H5C2 CONECT C6 4 C8 H6C1 H6C2 H6C3 CONECT C7 4 C8 H7C1 H7C2 H7C3 CONECT C8 4 C5 C6 C7 H8 CONECT C9 3 C4 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 F15 F16 H14 CONECT F15 1 C14 CONECT F16 1 C14 CONECT C17 4 C12 C18 O21 H17 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT O21 2 C17 H21 CONECT C22 4 C2 C30 H221 H222 CONECT C23 4 C2 C25 H231 H232 CONECT C24 3 N1 C25 C26 CONECT C25 3 C23 C24 C27 CONECT C26 3 C24 C29 H26 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C26 C28 H29 CONECT C30 3 C22 C31 C34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 S33 H32 CONECT S33 2 C32 C34 CONECT C34 3 C30 S33 C35 CONECT C35 3 C34 O36 O37 CONECT O36 2 C35 H36 CONECT O37 1 C35 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8 1 C8 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 O19 CONECT H21 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H36 1 O36 END HET DN2 70 HETSYN DN2 PEPTIDOMIMETIC INHIBITOR HETNAM DN2 3-({(2S)-2-[({(1S)-1-[({(1S)-1-[(R)-CARBOXY(HYDROXY)MET HETNAM 2 DN2 HYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}A HETNAM 3 DN2 MINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHE HETNAM 4 DN2 NE-2-CARBOXYLIC ACID FORMUL DN2 C26 H31 F2 N3 O7 S1 RESIDUE DN3 42 CONECT O14 1 C13 CONECT C13 3 O14 C15 N12 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H1 CONECT C17 3 C16 C18 H2 CONECT C18 3 C17 C19 H3 CONECT C19 3 C18 C21 C20 CONECT C21 4 C19 N22 H4 H5 CONECT N22 3 C21 C23 C24 CONECT C23 4 N22 H7 H8 H9 CONECT C24 4 N22 H10 H11 H12 CONECT C20 3 C15 C19 H13 CONECT N12 3 C13 C10 H14 CONECT C10 3 N12 C11 C9 CONECT C11 3 C10 C6 H15 CONECT C6 3 C11 C7 C2 CONECT C7 3 C6 C8 H16 CONECT C8 3 C7 C9 H17 CONECT C9 3 C10 C8 H18 CONECT C2 3 C6 N1 N3 CONECT N1 3 C2 N5 H19 CONECT N5 2 N1 N4 CONECT N4 2 N5 N3 CONECT N3 2 C2 N4 CONECT H1 1 C16 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C20 CONECT H14 1 N12 CONECT H15 1 C11 CONECT H16 1 C7 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 N1 END HET DN3 42 HETNAM DN3 3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl HETNAM 2 DN3 ]benzamide FORMUL DN3 C17 H18 N6 O1 RESIDUE DN4 75 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA H1 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H2 H3 CONECT C4B 4 C5B O4B C3B H4 CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H5 CONECT O3B 2 C3B H6 CONECT C2B 4 C3B O2B C1B H7 CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H8 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H9 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H10 H11 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H12 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H14 H15 CONECT C4D 4 C5D O4D C3D H16 CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H17 CONECT O3D 2 C3D H18 CONECT C2D 4 C3D O2D C1D H19 CONECT O2D 2 C2D H20 CONECT C1D 4 O4D C2D N1N H21 CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H22 CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N O8N CONECT O7N 1 C7N CONECT C4N 3 C3N C5N H23 CONECT C5N 3 C4N C6N H24 CONECT C6N 3 N1N C5N H25 CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B H26 CONECT O3X 2 P2B H27 CONECT O8N 2 C7N H28 CONECT H1 1 O2A CONECT H2 1 C5B CONECT H3 1 C5B CONECT H4 1 C4B CONECT H5 1 C3B CONECT H6 1 O3B CONECT H7 1 C2B CONECT H8 1 C1B CONECT H9 1 C8A CONECT H10 1 N6A CONECT H11 1 N6A CONECT H12 1 C2A CONECT H14 1 C5D CONECT H15 1 C5D CONECT H16 1 C4D CONECT H17 1 C3D CONECT H18 1 O3D CONECT H19 1 C2D CONECT H20 1 O2D CONECT H21 1 C1D CONECT H22 1 C2N CONECT H23 1 C4N CONECT H24 1 C5N CONECT H25 1 C6N CONECT H26 1 O2X CONECT H27 1 O3X CONECT H28 1 O8N END HET DN4 75 HETSYN DN4 Nicotinic acid adenine dinucleotide phosphate HETNAM DN4 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phos HETNAM 2 DN4 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R, HETNAM 3 DN4 3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-bis(oxida HETNAM 4 DN4 nyl)oxolan-2-yl]methyl phosphate FORMUL DN4 C21 H27 N6 O18 P3 RESIDUE DN6 34 CONECT F24 1 C7 CONECT C7 4 F24 F22 F23 C6 CONECT F22 1 C7 CONECT F23 1 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H2 CONECT C4 3 C5 C3 C8 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H4 CONECT C8 3 C4 O21 N9 CONECT O21 1 C8 CONECT N9 3 C8 C10 H5 CONECT C10 3 N9 C15 C11 CONECT C15 3 C10 C14 H6 CONECT C14 3 C15 C13 H7 CONECT C13 3 C14 C12 H8 CONECT C12 3 C13 C11 C16 CONECT C11 3 C10 C12 H9 CONECT C16 3 C12 N20 N17 CONECT N20 3 C16 N19 H10 CONECT N19 2 N20 N18 CONECT N18 2 N19 N17 CONECT N17 2 C16 N18 CONECT H1 1 C1 CONECT H2 1 C5 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 N9 CONECT H6 1 C15 CONECT H7 1 C14 CONECT H8 1 C13 CONECT H9 1 C11 CONECT H10 1 N20 END HET DN6 34 HETNAM DN6 N-[3-(1H-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benza HETNAM 2 DN6 mide FORMUL DN6 C15 H10 F3 N5 O1 RESIDUE DN8 31 CONECT O21 1 C7 CONECT C7 3 O21 C4 N8 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H1 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 BR1 C1 CONECT BR1 1 C6 CONECT C1 3 C2 C6 H4 CONECT N8 3 C7 C9 H5 CONECT C9 3 N8 C14 C10 CONECT C14 3 C9 C13 H6 CONECT C13 3 C14 C12 H7 CONECT C12 3 C13 C11 H8 CONECT C11 3 C12 C10 C15 CONECT C10 3 C9 C11 H9 CONECT C15 3 C11 N19 N16 CONECT N19 3 C15 N18 H10 CONECT N18 2 N19 N17 CONECT N17 2 N18 N16 CONECT N16 2 C15 N17 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C1 CONECT H5 1 N8 CONECT H6 1 C14 CONECT H7 1 C13 CONECT H8 1 C12 CONECT H9 1 C10 CONECT H10 1 N19 END HET DN8 31 HETNAM DN8 3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide FORMUL DN8 C14 H10 Br1 N5 O1 RESIDUE DNA 23 CONECT O1A 1 C1J CONECT O1B 2 C1J HO1B CONECT O1C 2 C1K HO1C CONECT O1D 2 C1M HO1D CONECT C1E 3 C1F C1G H1E CONECT C1F 3 C1E C1H H1F CONECT C1G 3 C1E C1N H1G CONECT C1H 3 C1F C1O H1H CONECT C1I 3 C1K C1L H1I CONECT C1J 3 O1A O1B C1L CONECT C1K 3 O1C C1I C1N CONECT C1L 3 C1I C1J C1M CONECT C1M 3 O1D C1L C1O CONECT C1N 3 C1G C1K C1O CONECT C1O 3 C1H C1M C1N CONECT HO1B 1 O1B CONECT HO1C 1 O1C CONECT HO1D 1 O1D CONECT H1E 1 C1E CONECT H1F 1 C1F CONECT H1G 1 C1G CONECT H1H 1 C1H CONECT H1I 1 C1I END HET DNA 23 HETSYN DNA 1,4-dihydroxynaphthalene-2-carboxylic acid HETNAM DNA 1,4-dihydroxy-2-naphthoic acid FORMUL DNA C11 H8 O4 RESIDUE DNB 34 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C1' 4 C2' N4' C1 H1' CONECT N4' 3 C1' C4' HN4' CONECT C4' 4 C3' N4' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT C1 3 C1' C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 N4 CONECT C3 3 C4 N3 C2 CONECT N3 3 C3 HN3 HN3A CONECT C2 3 C1 C3 H2 CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT HN4' 1 N4' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H2 1 C2 CONECT N4 3 C4 HN4 HN4A CONECT HN4 1 N4 CONECT HN4A 1 N4 END HET DNB 34 HETSYN DNB Diaminophenyl iminoribitol HETNAM DNB (2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)py HETNAM 2 DNB rrolidine-3,4-diol FORMUL DNB C11 H17 N3 O3 RESIDUE DNC 18 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C2 N1 C4 CONECT N1 3 C3 O3 O4 CONECT O3 1 N1 CONECT O4 1 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N2 C6 CONECT N2 3 C5 O5 O6 CONECT O5 1 N2 CONECT O6 1 N2 CONECT C6 3 C1 C5 H6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H6 1 C6 END HET DNC 18 HETNAM DNC 3,5-DINITROCATECHOL FORMUL DNC C6 H4 N2 O6 RESIDUE DND 71 CONECT PN 4 O11 O12 O3P O5D CONECT O11 1 PN CONECT O12 2 PN H1 CONECT O3P 2 PN PA CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H2 H3 CONECT C4D 4 C5D O4D C3D H4 CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H5 CONECT O3D 2 C3D H6 CONECT C2D 4 C3D O2D C1D H7 CONECT O2D 2 C2D H8 CONECT C1D 4 O4D C2D N1N H9 CONECT N1N 3 C1D C6N C2N CONECT C6N 3 N1N C5N H10 CONECT C5N 3 C6N C4N H11 CONECT C4N 3 C5N C3N H12 CONECT C3N 3 C4N C2N C7N CONECT C2N 3 N1N C3N H13 CONECT C7N 3 C3N O7N O8N CONECT O7N 1 C7N CONECT O8N 2 C7N H14 CONECT PA 4 O3P O13 O14 O5B CONECT O13 1 PA CONECT O14 2 PA H15 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H16 H17 CONECT C4B 4 C5B O4B C3B H18 CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H19 CONECT O3B 2 C3B H20 CONECT C2B 4 C3B O2B C1B H21 CONECT O2B 2 C2B H22 CONECT C1B 4 O4B C2B N9A H23 CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H24 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A N6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H25 CONECT N6A 3 C6A H26 H27 CONECT H1 1 O12 CONECT H2 1 C5D CONECT H3 1 C5D CONECT H4 1 C4D CONECT H5 1 C3D CONECT H6 1 O3D CONECT H7 1 C2D CONECT H8 1 O2D CONECT H9 1 C1D CONECT H10 1 C6N CONECT H11 1 C5N CONECT H12 1 C4N CONECT H13 1 C2N CONECT H14 1 O8N CONECT H15 1 O14 CONECT H16 1 C5B CONECT H17 1 C5B CONECT H18 1 C4B CONECT H19 1 C3B CONECT H20 1 O3B CONECT H21 1 C2B CONECT H22 1 O2B CONECT H23 1 C1B CONECT H24 1 C2A CONECT H25 1 C8A CONECT H26 1 N6A CONECT H27 1 N6A END HET DND 71 HETSYN DND DEAMIDO-NAD+ HETNAM DND NICOTINIC ACID ADENINE DINUCLEOTIDE FORMUL DND C21 H27 N6 O15 P2 1+ RESIDUE DNE 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT OXT 2 C HO1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO1 1 OXT END HET DNE 22 HETNAM DNE D-NORLEUCINE FORMUL DNE C6 H13 N1 O2 RESIDUE DNF 17 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 O21 O22 CONECT O21 1 N2 CONECT O22 1 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O41 O42 CONECT O41 1 N4 CONECT O42 1 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET DNF 17 HETNAM DNF 2,4-DINITROPHENOL FORMUL DNF C6 H4 N2 O5 RESIDUE DNG 24 CONECT C 3 O CA OXT CONECT N 3 C1 CA H CONECT O 1 C CONECT C1 3 N O1 HC1 CONECT O1 1 C1 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD HE HEA HEB CONECT CG 4 CB CD HG HGA CONECT OXT 2 C HXT CONECT H 1 N CONECT HC1 1 C1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HXT 1 OXT END HET DNG 24 HETNAM DNG N-FORMYL-D-NORLEUCINE FORMUL DNG C7 H13 N1 O3 RESIDUE DNH 22 CONECT C7 4 C8 C5 H71 H72 CONECT C8 4 C7 C6 H81 H82 CONECT C3 4 C4 C5 N1 H3 CONECT C4 4 C3 C6 N2 H4 CONECT C5 4 C7 C3 H51 H52 CONECT C6 4 C8 C4 H61 H62 CONECT N1 3 C3 H11 H12 CONECT N2 3 C4 H21 H22 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET DNH 22 HETNAM DNH 1R,2R-DIAMINOCYCLOHEXANE FORMUL DNH C6 H14 N2 RESIDUE DNJ 24 CONECT C1 4 C2 N5 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N5 3 C1 C5 HN5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN5 1 N5 END HET DNJ 24 HETNAM DNJ 1-DEOXY-NOJIRIMYCIN FORMUL DNJ C6 H13 N1 O4 RESIDUE DNL 21 CONECT CA 4 C CB HA2 HA CONECT C 3 CA O H CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT HA2 1 CA CONECT HA 1 CA CONECT H 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ END HET DNL 21 HETSYN DNL ALPHA-DEAMINO-LYSINAL HETNAM DNL 6-AMINO-HEXANAL FORMUL DNL C6 H13 N1 O1 RESIDUE DNM 25 CONECT C 3 O CA OXT CONECT N 3 C1 CA HN CONECT O 1 C CONECT C1 4 N H1 H1A H1B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD HE HEA HEB CONECT CG 4 CB CD HG HGA CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HN 1 N CONECT HXT 1 OXT END HET DNM 25 HETNAM DNM N-methyl-D-norleucine FORMUL DNM C7 H15 N1 O2 RESIDUE DNN 33 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 N7 H7 CONECT C8 4 C7 C9 N8 H8 CONECT C9 4 C8 H91 H92 H93 CONECT N7 3 C7 HN71 HN72 CONECT N8 3 C8 HN81 HN82 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET DNN 33 HETNAM DNN 7,8-DIAMINO-NONANOIC ACID FORMUL DNN C9 H20 N2 O2 RESIDUE DNO 24 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET DNO 24 HETNAM DNO D-mannose FORMUL DNO C6 H12 O6 RESIDUE DNP 16 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA NG HB2 HB3 CONECT NG 4 CB HG1 HG2 HG3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG1 1 NG CONECT HG2 1 NG CONECT HG3 1 NG CONECT HXT 1 OXT END HET DNP 16 HETNAM DNP 3-AMINO-ALANINE FORMUL DNP C3 H9 N2 O2 1+ RESIDUE DNQ 20 CONECT O1 1 C1 CONECT O2 1 C2 CONECT C1 3 O1 C2 N1 CONECT C2 3 O2 C1 N2 CONECT N1 2 C1 C3 CONECT N2 2 C2 C4 CONECT C3 3 N1 C4 C5 CONECT C4 3 N2 C3 C6 CONECT C5 3 C3 C7 H51 CONECT C6 3 C4 C8 H61 CONECT C7 3 C5 C8 N3 CONECT C8 3 C6 C7 N4 CONECT N3 3 C7 O3 O5 CONECT N4 3 C8 O4 O6 CONECT O3 1 N3 CONECT O4 1 N4 CONECT O5 1 N3 CONECT O6 1 N4 CONECT H51 1 C5 CONECT H61 1 C6 END HET DNQ 20 HETSYN DNQ DNQX HETNAM DNQ 6,7-DINITROQUINOXALINE-2,3-DIONE FORMUL DNQ C8 H2 N4 O6 RESIDUE DNR 35 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET DNR 35 HETNAM DNR 2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE FORMUL DNR C9 H15 N3 O7 P1 1+ RESIDUE DNS 51 CONECT C1 4 N1 H11A H12 H13 CONECT N1 3 C1 C2 C3 CONECT C2 4 N1 H21 H22 H23 CONECT C3 3 N1 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 S C9 CONECT S 4 C8 OA OB NZ CONECT OA 1 S CONECT OB 1 S CONECT NZ 3 S CE HZ CONECT CE 4 NZ CD HE3 HE2 CONECT CD 4 CE CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HO CONECT O 1 C CONECT N 3 CA H H2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C3 C7 C11 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HZ 1 NZ CONECT HE3 1 CE CONECT HE2 1 CE CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO 1 OXT CONECT H 1 N CONECT H2 1 N CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET DNS 51 HETSYN DNS DANSYLLYSINE; DNS-LYSINE; N(EPSILON)-DANSYL-L-LYSINE HETNAM DNS N~6~-{[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}-L-LYSINE FORMUL DNS C18 H25 N3 O4 S1 RESIDUE DNT 38 CONECT C13 4 C12 H131 H132 H133 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C10 C6 H7 CONECT C10 4 C7 H101 H102 H103 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 N6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C6 C4 H5 CONECT N4 3 C4 O61 O41 CONECT O61 1 N4 CONECT O41 1 N4 CONECT N6 3 C2 O62 O42 CONECT O62 1 N6 CONECT O42 1 N6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 END HET DNT 38 HETNAM DNT 2-[1-METHYLHEXYL]-4,6-DINITROPHENOL FORMUL DNT C13 H18 N2 O5 RESIDUE DNW 29 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA N13 H5 H6 CONECT N13 3 CB C2 H7 CONECT C2 3 N13 C3 C7 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 O32 O3 CONECT O32 1 N3 CONECT O3 1 N3 CONECT C4 3 C3 C5 H8 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 O5 O52 CONECT O5 1 N5 CONECT O52 1 N5 CONECT C6 3 C5 C7 H9 CONECT C7 3 C2 C6 H10 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 N13 CONECT H8 1 C4 CONECT H9 1 C6 CONECT H10 1 C7 CONECT OXT 2 C H3 CONECT H3 1 OXT END HET DNW 29 HETNAM DNW 3-[(2,4-dinitrophenyl)amino]-L-alanine FORMUL DNW C9 H10 N4 O6 RESIDUE DNX 17 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 O31 O32 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O41 O42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT O31 1 N3 CONECT O32 1 N3 CONECT O41 1 N4 CONECT O42 1 N4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 END HET DNX 17 HETNAM DNX 3,4-dinitrophenol FORMUL DNX C6 H4 N2 O5 RESIDUE DO2 23 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 2 C HXT CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG O4 O5 CONECT CE 3 CD OE1 HE CONECT CG 4 CB CD HG HGA CONECT OE1 1 CE CONECT OXT 1 C CONECT H 1 N CONECT H2 1 N CONECT HXT 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT O4 2 CD H10 CONECT O5 2 CD H11 CONECT HE 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT H10 1 O4 CONECT H11 1 O5 END HET DO2 23 HETNAM DO2 5,5-dihydroxy-6-oxo-L-norleucine FORMUL DO2 C6 H11 N1 O5 RESIDUE DO3 60 CONECT N1 3 C1 C8 C10 CONECT N2 3 C2 C3 C12 CONECT N3 3 C4 C5 C14 CONECT N4 3 C6 C7 C16 CONECT O1 2 C9 HO1 CONECT O3 2 C11 HO3 CONECT O5 2 C13 HO5 CONECT O7 2 C15 HO7 CONECT C1 4 N1 C2 HC11 HC12 CONECT C2 4 N2 C1 HC21 HC22 CONECT C3 4 N2 C4 HC31 HC32 CONECT C4 4 N3 C3 HC41 HC42 CONECT C5 4 N3 C6 HC51 HC52 CONECT C6 4 N4 C5 HC61 HC62 CONECT C7 4 N4 C8 HC71 HC72 CONECT C8 4 N1 C7 HC81 HC82 CONECT C9 3 O1 C10 O2 CONECT C10 4 N1 C9 H101 H102 CONECT C11 3 O3 C12 O4 CONECT C12 4 N2 C11 H121 H122 CONECT C13 3 O5 C14 O6 CONECT C14 4 N3 C13 H141 H142 CONECT C15 4 O7 C16 C17 HA CONECT C16 4 N4 C15 H161 H162 CONECT C17 4 C15 H171 H172 H173 CONECT O2 1 C9 CONECT O4 1 C11 CONECT O6 1 C13 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET DO3 60 HETNAM DO3 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECAN HETNAM 2 DO3 E 1,4,7-TRIACETIC ACID FORMUL DO3 C17 H32 N4 O7 RESIDUE DO4 15 CONECT O3 1 C5 CONECT C5 3 O3 C4 H5 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 C3 O5 C1 CONECT O5 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H5 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 END HET DO4 15 HETNAM DO4 2,5-DIOXOPENTANOIC ACID FORMUL DO4 C5 H6 O4 RESIDUE DO8 35 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT C2 4 C1 C3 O6 O2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O H81 H82 CONECT P1 4 O2P O3P O O1P CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O 2 C8 P1 CONECT O1P 1 P1 CONECT O2 2 C2 HO2 CONECT H1A 1 O1A CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO2 1 O2 END HET DO8 35 HETNAM DO8 3-DEOXY-D-MANNO-2-OCTULOSONATE-8-PHOSPHATE FORMUL DO8 C8 H15 O11 P1 RESIDUE DOA 40 CONECT N 3 CA H H2 CONECT CA 4 N C2 HA1 HA2 CONECT C2 4 CA C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 CA2 H101 H102 CONECT CA2 4 C10 C HA21 HA22 CONECT C 3 CA2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HXT 1 OXT END HET DOA 40 HETNAM DOA 12-AMINO-DODECANOIC ACID FORMUL DOA C12 H25 N1 O2 RESIDUE DOB 17 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT HO2' 1 O2' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET DOB 17 HETNAM DOB 2,4-DIHYDROXYBENZOIC ACID FORMUL DOB C7 H6 O4 RESIDUE DOC 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET DOC 33 HETNAM DOC 2',3'-DIDEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL DOC C9 H14 N3 O6 P1 RESIDUE DOD 3 CONECT O 2 D1 D2 CONECT D1 1 O CONECT D2 1 O END HET DOD 3 HETNAM DOD DEUTERATED WATER FORMUL DOD O1 RESIDUE DOE 84 CONECT C1 4 C2 C17 N1 HC1 CONECT C2 4 C1 N2 HC21 HC22 CONECT C3 4 C4 N2 HC31 HC32 CONECT C4 4 C3 N3 HC41 HC42 CONECT C5 4 C6 N3 HC51 HC52 CONECT C6 4 C5 N4 HC61 HC62 CONECT C7 4 C8 N4 HC71 HC72 CONECT C8 4 C7 N1 HC81 HC82 CONECT C9 4 C10 N1 HC91 HC92 CONECT C10 3 C9 O1 O2 CONECT C11 4 C12 N2 H111 H112 CONECT C12 3 C11 O3 O4 CONECT C13 4 C14 N3 H131 H132 CONECT C14 3 C13 O5 O6 CONECT C15 4 C16 N4 H151 H152 CONECT C16 3 C15 O7 O8 CONECT C17 4 C1 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N5 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C25 N5 O9 CONECT C25 4 C24 S1 H251 H252 CONECT C26 4 C27 S1 H261 H262 CONECT C27 4 C26 O10 H271 H272 CONECT N1 3 C1 C8 C9 CONECT N2 3 C2 C3 C11 CONECT N3 3 C4 C5 C13 CONECT N4 3 C6 C7 C15 CONECT N5 3 C21 C24 HN5 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT O3 1 C12 CONECT O4 2 C12 HO1 CONECT O5 1 C14 CONECT O6 2 C14 HO4 CONECT O7 1 C16 CONECT O8 2 C16 HO3 CONECT O9 1 C24 CONECT O10 2 C27 H10 CONECT S1 2 C25 C26 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN5 1 N5 CONECT H10 1 O10 CONECT HO1 1 O4 CONECT HO2 1 O2 CONECT HO3 1 O8 CONECT HO4 1 O6 END HET DOE 84 HETNAM DOE (S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4 HETNAM 2 DOE ,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE FORMUL DOE C27 H41 N5 O10 S1 RESIDUE DOF 71 CONECT C1 4 C2 C17 N1 HC1 CONECT C2 4 C1 N2 HC21 HC22 CONECT C3 4 C4 N2 HC31 HC32 CONECT C4 4 C3 N3 HC41 HC42 CONECT C5 4 C6 N3 HC51 HC52 CONECT C6 4 C5 N4 HC61 HC62 CONECT C7 4 C8 N4 HC71 HC72 CONECT C8 4 C7 N1 HC81 HC82 CONECT C9 4 C10 N1 HC91 HC92 CONECT C10 3 C9 O1 O2 CONECT C11 4 C12 N2 H111 H112 CONECT C12 3 C11 O3 O4 CONECT C13 4 C14 N3 H131 H132 CONECT C14 3 C13 O5 O6 CONECT C15 4 C16 N4 H151 H152 CONECT C16 3 C15 O7 O8 CONECT C17 4 C1 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N5 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT N1 3 C1 C8 C9 CONECT N2 3 C2 C3 C11 CONECT N3 3 C4 C5 C13 CONECT N4 3 C6 C7 C15 CONECT N5 3 C21 O9 O10 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT O3 1 C12 CONECT O4 2 C12 HO3 CONECT O5 1 C14 CONECT O6 2 C14 HO1 CONECT O7 1 C16 CONECT O8 2 C16 HO4 CONECT O9 1 N5 CONECT O10 1 N5 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO1 1 O6 CONECT HO2 1 O2 CONECT HO3 1 O4 CONECT HO4 1 O8 END HET DOF 71 HETNAM DOF (S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N, HETNAM 2 DOF N',N'',N'''-TETRAACETATE FORMUL DOF C23 H33 N5 O10 RESIDUE DOG 62 CONECT O23 1 C23 CONECT C23 3 O23 C22 O21 CONECT C22 3 C23 C20 H22 CONECT O21 2 C23 C21 CONECT C21 4 O21 C20 H211 H212 CONECT C20 3 C22 C21 C17 CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C13 4 C17 C18 C12 C14 CONECT C18 4 C13 H181 H182 H183 CONECT C12 4 C13 O12 C11 H12 CONECT O12 2 C12 H12O CONECT C14 4 C13 C15 O14 C8 CONECT C15 4 C16 C14 H151 H152 CONECT O14 2 C14 H14O CONECT C8 4 C14 C7 C9 HC8 CONECT C7 4 C8 C6 HC71 HC72 CONECT C9 4 C8 C11 C10 HC9 CONECT C11 4 C12 C9 H111 H112 CONECT C10 4 C9 C19 C5 C1 CONECT C19 4 C10 H191 H192 H193 CONECT C5 4 C10 C6 C4 HC5 CONECT C6 4 C7 C5 HC61 HC62 CONECT C4 4 C5 C3 HC41 HC42 CONECT C3 4 C4 O32 C2 HC3 CONECT O32 2 C3 H32O CONECT C2 4 C3 C1 HC21 HC22 CONECT C1 4 C10 C2 HC11 HC12 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H12 1 C12 CONECT H12O 1 O12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14O 1 O14 CONECT HC8 1 C8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC3 1 C3 CONECT H32O 1 O32 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 END HET DOG 62 HETSYN DOG 4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCL HETSYN 2 DOG OPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE HETNAM DOG DIGOXIGENIN FORMUL DOG C23 H34 O5 RESIDUE DOH 17 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG OG1 HB CONECT CG 3 CB OD1 OD2 CONECT OG1 2 CB HG1 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HD2 1 OD2 END HET DOH 17 HETNAM DOH BETA-HYDROXY ASPARTIC ACID FORMUL DOH C4 H7 N1 O5 RESIDUE DOI 40 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA H3A CONECT O5' 2 PA C5' CONECT P6 4 O16 O26 O36 O6 CONECT O16 1 P6 CONECT O26 2 P6 H26 CONECT O36 2 P6 H36 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 P6 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H2A 1 O2A CONECT H3A 1 O3A CONECT H26 1 O26 CONECT H36 1 O36 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET DOI 40 HETSYN DOI 2'-DEOXY-IMP HETNAM DOI 9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 DOI -6-(PHOSPHONOOXY)-9H-PURINE FORMUL DOI C10 H14 N4 O10 P2 RESIDUE DOL 98 CONECT O7 1 C6 CONECT C6 3 O7 N5 C8 CONECT N5 3 C6 C4 C1 CONECT C4 4 N5 C3 HC41 HC42 CONECT C3 4 C4 C2 HC31 HC3A CONECT C2 4 C3 S39 C1 HC2 CONECT S39 4 C2 O41 O40 C42 CONECT O41 1 S39 CONECT O40 1 S39 CONECT C42 4 S39 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 3 C43 C47 C45 CONECT C47 4 N44 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT C45 4 N44 C46 H451 H452 CONECT C46 4 C45 H461 H462 H463 CONECT C1 4 N5 C2 C37 HC1 CONECT C8 3 C6 C12 N9 CONECT C12 3 C8 O11 HC12 CONECT O11 2 C12 C10 CONECT N9 2 C8 C10 CONECT C10 3 O11 N9 C13 CONECT C13 4 C10 C14 H131 H132 CONECT C14 3 C13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 O18 C19 HC17 CONECT O18 2 C17 HO18 CONECT C19 3 C17 C20 HC19 CONECT C20 3 C19 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 HC22 CONECT C23 3 C22 C24 HC23 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 HN25 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 3 C26 C29 HC28 CONECT C29 3 C28 C30 HC29 CONECT C30 4 C29 C31 C32 HC30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 C33 O36 HC32 CONECT C33 4 C32 C35 C34 HC33 CONECT C35 4 C33 H351 H352 H353 CONECT C34 4 C33 H341 H342 H343 CONECT O36 2 C32 C37 CONECT C37 3 C1 O36 O38 CONECT O38 1 C37 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC31 1 C3 CONECT HC3A 1 C3 CONECT HC2 1 C2 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HC1 1 C1 CONECT HC12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HC17 1 C17 CONECT HO18 1 O18 CONECT HC19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN25 1 N25 CONECT HC28 1 C28 CONECT HC29 1 C29 CONECT HC30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HC32 1 C32 CONECT HC33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET DOL 98 HETSYN DOL DALFOPRISTIN HETNAM DOL 5-(2-DIETHYLAMINO-ETHANESULFONYL)-21-HYDROXY-10-ISOPROP HETNAM 2 DOL YL-11,19-DIMETHYL-9,26-DIOXA-3,15,28-TRIAZA-TRICYCLO[23 HETNAM 3 DOL .2.1.00,255]OCTACOSA-1(27),12,17,19,25(28)-PENTAENE-2,8 HETNAM 4 DOL ,14,23-TETRAONE FORMUL DOL C34 H50 N4 O9 S1 RESIDUE DOM 44 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C4' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET DOM 44 HETNAM DOM 2'-DEOXYMALTOSE FORMUL DOM C12 H22 O10 RESIDUE DON 23 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA C1E HB2 HB3 CONECT C1E 4 CB C1D H1E1 H1E2 CONECT C1D 3 C1E O1J C1C CONECT O1J 1 C1D CONECT C1C 4 C1D N1B H1C1 H1C2 CONECT N1B 2 C1C N1A CONECT N1A 2 N1B H1A1 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1E1 1 C1E CONECT H1E2 1 C1E CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H1A1 1 N1A END HET DON 23 HETSYN DON (S)-2-AMINO-6-DIAZENYL-5-OXOHEXANOIC ACID HETNAM DON 6-DIAZENYL-5-OXO-L-NORLEUCINE FORMUL DON C6 H11 N3 O3 RESIDUE DOO 55 CONECT F30 1 C6 CONECT C6 3 F30 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H2 CONECT C4 3 C5 C7 C3 CONECT C7 3 C4 C13 C8 CONECT C13 3 C7 N22 N12 CONECT N22 3 C13 C26 C23 CONECT C26 4 N22 C25 H3 H4 CONECT C25 4 C26 C27 C24 H5 CONECT C27 4 C25 C28 H6 H7 CONECT C28 4 C27 N29 H8 H9 CONECT N29 3 C28 C24 H10 CONECT C24 4 C25 N29 C23 H12 CONECT C23 4 N22 C24 H13 H14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N10 O14 CONECT N10 2 C11 C8 CONECT C8 3 C7 N10 N9 CONECT N9 3 C8 C3 H15 CONECT C3 3 C4 N9 C2 CONECT C2 3 C1 C3 N31 CONECT N31 3 C2 C32 H16 CONECT C32 4 N31 H17 H18 H19 CONECT O14 2 C11 C15 CONECT C15 3 O14 C20 C16 CONECT C20 3 C15 N19 H20 CONECT N19 2 C20 C18 CONECT C18 3 N19 C21 N17 CONECT C21 4 C18 H21 H22 H23 CONECT N17 2 C18 C16 CONECT C16 3 C15 N17 H24 CONECT H1 1 C1 CONECT H2 1 C5 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C25 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 N29 CONECT H12 1 C24 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 N9 CONECT H16 1 N31 CONECT H17 1 C32 CONECT H18 1 C32 CONECT H19 1 C32 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C16 END HET DOO 55 HETNAM DOO 6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1 HETNAM 2 DOO H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyri HETNAM 3 DOO mido[4,5-b]indol-8-amine FORMUL DOO C22 H23 F1 N8 O1 RESIDUE DOP 56 CONECT P 4 O1 O1' O2 O3 CONECT O1 2 P C1 CONECT O1' 2 P C1' CONECT O2 2 P HO2 CONECT O3 1 P CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' END HET DOP 56 HETNAM DOP DIOCTYLPHOSPHATE FORMUL DOP C16 H35 O4 P1 RESIDUE DOQ 43 CONECT OAD 1 CAQ CONECT CAQ 3 OAD OAG CAS CONECT OAG 2 CAQ HAG CONECT CAS 4 CAQ CAB CAK HAS CONECT CAB 4 CAS HAB1 HAB2 HAB3 CONECT CAK 3 CAS CAI HAK CONECT CAI 3 CAK CAJ HAI CONECT CAJ 3 CAI CAP HAJ CONECT CAP 3 CAJ CAA CAT CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAT 4 CAP CAL CB HAT CONECT CAL 4 CAT N HAL1 HAL2 CONECT N 3 CAL CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT CB 4 CAT CA CG HB CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT HAG 1 OAG CONECT HAS 1 CAS CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAT 1 CAT CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HN 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 END HET DOQ 43 HETSYN DOQ (2S,3S,4S)-3-CARBOXYMETHYL-4-[(1Z,3E,5R)-5-CARBOXY-1-ME HETSYN 2 DOQ THYL-HEXA-1,3-DIENYL]-PYRROLIDINE-2-CARBOXYLIC ACID; DO HETSYN 3 DOQ MOIC ACID HETNAM DOQ (2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-1 HETNAM 2 DOQ ,3-HEXADIENYL]-3-PYRROLIDINEACETIC ACID FORMUL DOQ C15 H21 N1 O6 RESIDUE DOR 17 CONECT O2 1 C2 CONECT C2 3 O2 N1 N3 CONECT N1 3 C2 C6 HN1 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 C7 H6 CONECT C7 3 C6 O72 O71 CONECT O72 2 C7 H72 CONECT O71 1 C7 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H72 1 O72 END HET DOR 17 HETSYN DOR DIHYDROOROTIC ACID HETNAM DOR (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID FORMUL DOR C5 H6 N2 O4 RESIDUE DOS 49 CONECT N2 3 OS C3 C7 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H9 CONECT CG 3 ND1 CD2 HG CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 3 OS C8 C12 CONECT N26 3 OS C27 C31 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 H36 CONECT N37 3 OS C32 C36 CONECT ND1 3 OS CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HG 1 CG CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HD2 1 CD2 CONECT HE1 1 CE1 END HET DOS 49 HETNAM DOS DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II) FORMUL DOS C23 H19 N6 Os1 2+ RESIDUE DOT 60 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG HOG1 CONECT O2G 1 PG CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5B CONECT C5B 4 O5' C4B H5'1 H5'2 CONECT C4B 4 C5B O4' C3B H4B CONECT O4' 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B C' CONECT C2B 4 C3B C1B H2'1 H2'2 CONECT C1B 4 O4' C2B N9 H1' CONECT N9 3 C1B C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C' 3 O3' O1' C1' CONECT O1' 1 C' CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' H2B H2D CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HOG1 1 O1G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H1' 1 C1B CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H2B 1 N2' CONECT H2D 1 N2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET DOT 60 HETNAM DOT 3'ANTHRANILOYL-2'-DEOXY-ADENOSINE-5'-TRIPHOSPHATE FORMUL DOT C17 H21 N6 O13 P3 RESIDUE DOV 66 CONECT F27 1 C4 CONECT C4 4 F27 C5 C3 H4 CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C1 H61C H62C CONECT C1 4 C6 C2 H11C H12C CONECT C2 4 C1 N7 C3 H2 CONECT N7 3 C2 C8 H7 CONECT C8 3 N7 O28 C9 CONECT O28 1 C8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C9 N29 C3 H10 CONECT N29 3 C10 H291 H292 CONECT C3 4 C4 C2 C10 H3 CONECT C11 4 C9 N15 N12 H11 CONECT N15 3 C11 C14 H15 CONECT C14 4 N15 C19 C13 H14 CONECT C19 4 C14 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 N20 H17 CONECT C16 4 C17 C13 H161 H162 CONECT C13 4 C14 C16 N12 H13 CONECT N12 3 C11 C13 H12 CONECT N20 3 C17 C25 C21 CONECT C25 4 N20 C24 H251 H252 CONECT C24 4 C25 N23 H241 H242 CONECT N23 3 C24 C26 C22 CONECT C26 4 N23 H261 H262 H263 CONECT C22 4 N23 C21 H221 H222 CONECT C21 4 N20 C22 H211 H212 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H3 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H2 1 C2 CONECT H7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H15 1 N15 CONECT H12 1 N12 CONECT H14 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H13 1 C13 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H221 1 C22 CONECT H222 1 C22 END HET DOV 66 HETNAM DOV 1-amino-5-fluoro-3-(6-(4-methylpiperazin-1-yl)-1h-benzo HETNAM 2 DOV [D]imidazol-2-yl)quinolin-2(1H)-one FORMUL DOV C21 H37 F1 N6 O1 RESIDUE DOX 14 CONECT C1 4 C2 O2 H11 H12 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H31 H32 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 END HET DOX 14 HETNAM DOX DIOXANE FORMUL DOX C4 H8 O2 RESIDUE DOY 37 CONECT C1 3 C2 C22 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 S4 C20 CONECT S4 2 C3 C5 CONECT C5 4 S4 C6 C12 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 C5 C13 H12 H12A CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 C20 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 O18 O19 CONECT O18 2 C17 HO18 CONECT O19 1 C17 CONECT C20 3 C3 N15 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C1 C21 H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO18 1 O18 CONECT H21 1 C21 CONECT H22 1 C22 END HET DOY 37 HETNAM DOY [(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2 HETNAM 2 DOY H)-yl]acetic acid FORMUL DOY C17 H15 N1 O3 S1 RESIDUE DOZ 12 CONECT ZN 2 N2 O4 CONECT N2 3 ZN C6 C8 CONECT O4 2 ZN H4 CONECT C6 4 N2 H61 H62 H63 CONECT C8 4 N2 H81 H82 H83 CONECT H4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET DOZ 12 HETSYN DOZ zinc hydroxide dimethylazanide HETNAM DOZ (dimethylamino)(hydroxy)zinc' FORMUL DOZ C2 H7 N1 O1 Zn1 RESIDUE DP0 54 CONECT C1 4 C2 C6 C7 C8 CONECT O1 1 C8 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C3 C4 C5 CONECT C3 4 C2 N2 H3 H3A CONECT N3 2 C7 C20 CONECT C4 4 N2 C9 C10 H4 CONECT N4 3 C8 HN4 HN4A CONECT C5 4 N2 C11 C12 H5 CONECT C6 3 C1 C13 C14 CONECT C7 3 C1 N3 C15 CONECT C8 3 C1 O1 N4 CONECT C9 4 C4 H9 H9A H9B CONECT C10 4 C4 H10 H10A H10B CONECT C11 4 C5 H11 H11A H11B CONECT C12 4 C5 H12 H12A H12B CONECT C13 3 C6 C16 H13 CONECT C14 3 C6 C17 H14 CONECT C15 3 C7 C18 H15 CONECT C16 3 C13 C19 H16 CONECT C17 3 C14 C19 H17 CONECT C18 3 C15 C21 H18 CONECT C19 3 C16 C17 H19 CONECT C20 3 N3 C21 H20 CONECT C21 3 C18 C20 H21 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET DP0 54 HETSYN DP0 (2S)-4-(dipropan-2-ylamino)-2-phenyl-2-(pyridin-2-yl)bu HETSYN 2 DP0 tanamide HETNAM DP0 Disopyramide FORMUL DP0 C21 H29 N3 O1 RESIDUE DP1 44 CONECT NH2 2 CZ HH2 CONECT CZ 3 NH2 NH1 NE CONECT NH1 3 CZ NO HH1 CONECT NO 3 NH1 O2 O3 CONECT O2 1 NO CONECT O3 1 NO CONECT NE 3 CZ CD HNE CONECT CD 4 NE CG HD1 HD2 CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O N' CONECT O 1 C CONECT N' 3 C CA' HN' CONECT CA' 4 N' C' CB' HA' CONECT C' 3 CA' O' N1' CONECT O' 1 C' CONECT N1' 3 C' H1'1 H1'2 CONECT CB' 4 CA' C1 HB'1 HB'2 CONECT C1 4 CB' N1 H11 H12 CONECT N1 3 C1 HN11 HN12 CONECT HH2 1 NH2 CONECT HH1 1 NH1 CONECT HNE 1 NE CONECT HD1 1 CD CONECT HD2 1 CD CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN' 1 N' CONECT HA' 1 CA' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET DP1 44 HETNAM DP1 L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE FORMUL DP1 C10 H22 N8 O4 RESIDUE DP2 52 CONECT N1 3 O2 O3 NH1 CONECT O2 2 N1 HO2 CONECT O3 2 N1 HO3 CONECT N 3 CA C' HN CONECT CA 4 N C CB HA CONECT C 3 CA N2 O CONECT N2 3 C HN21 HN22 CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 N1 CZ HH1 CONECT NH2 2 CZ HH2 CONECT N' 3 CA' HN'1 HN'2 CONECT CA' 4 N' C' CB' HA' CONECT C' 3 N CA' O' CONECT O' 1 C' CONECT CB' 4 CA' CG' HB'1 HB'2 CONECT CG' 4 CB' CD' HG'1 HG'2 CONECT CD' 4 CG' CE' HD'1 HD'2 CONECT CE' 4 CD' NZ' HE'1 HE'2 CONECT NZ' 3 CE' HZ'1 HZ'2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN 1 N CONECT HA 1 CA CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH2 1 NH2 CONECT HN'1 1 N' CONECT HN'2 1 N' CONECT HA' 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HE'1 1 CE' CONECT HE'2 1 CE' CONECT HZ'1 1 NZ' CONECT HZ'2 1 NZ' END HET DP2 52 HETSYN DP2 D-LYSINE-D-NITROARGININE AMIDE HETNAM DP2 L-LYSYL-N~5~-[(Z)-(2,2-DIHYDROXYHYDRAZINO)(IMINO)METHYL HETNAM 2 DP2 ]-L-ORNITHINAMIDE FORMUL DP2 C12 H28 N8 O4 RESIDUE DP3 38 CONECT N2' 3 C2' H2'1 H2'2 CONECT C2' 4 N2' C1' H11 H12 CONECT C1' 4 C2' N1' H1'1 H1'2 CONECT N1' 3 C1' C H1' CONECT C 4 N1' CA H1 H2 CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ HH2 CONECT NH1 3 CZ NO HH1 CONECT NO 3 NH1 O2 O3 CONECT O2 1 NO CONECT O3 1 NO CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H11 1 C2' CONECT H12 1 C2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1' 1 N1' CONECT H1 1 C CONECT H2 1 C CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH2 1 NH2 CONECT HH1 1 NH1 END HET DP3 38 HETNAM DP3 N-{(4S)-4-AMINO-5-[(2-AMINOETHYL)AMINO]PENTYL}-N'-NITRO HETNAM 2 DP3 GUANIDINE FORMUL DP3 C8 H21 N7 O2 RESIDUE DP4 40 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 SI CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 4 SI HC71 HC72 HC73 CONECT C8 4 SI HC81 HC82 HC83 CONECT SI 4 C4 C7 C8 C9 CONECT C9 4 SI C10 C13 HC9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N1 H111 H112 CONECT C12 4 C13 N1 H121 H122 CONECT C13 4 C9 C12 H131 H132 CONECT N1 4 C11 C12 O1 C14 CONECT O1 1 N1 CONECT C14 4 N1 H141 H142 H143 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DP4 40 HETNAM DP4 (1s,4s)-4-[dimethyl(phenyl)silyl]-1-methylpiperidine 1- HETNAM 2 DP4 oxide FORMUL DP4 C14 H23 N1 O1 Si1 RESIDUE DP5 66 CONECT C1A 4 C2A O5A S4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A S4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT S4A 2 C4A HS4A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 C2B O5B S4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B S4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT S4B 2 C1A C4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1C 4 C2C S1C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C S4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT S1C 2 C1C HS1C CONECT O2C 2 C2C HO2C CONECT O3C 2 C3C HO3C CONECT S4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HO6C CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HS4A 1 S4A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HS1C 1 S1C CONECT HO2C 1 O2C CONECT HO3C 1 O3C CONECT HO6C 1 O6C END HET DP5 66 HETNAM DP5 1,4-DIMERCAPTO-ALPHA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMER HETNAM 2 DP5 CAPTO-BETA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMERCAPTO-BETA HETNAM 3 DP5 -D-GLUCOPYRANOSE FORMUL DP5 C18 H32 O12 S4 RESIDUE DP6 32 CONECT C3A 4 C3 H3A1 H3A2 H3A3 CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 C3 HO3A CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB HO3B CONECT PB 4 O1B O2B O3B O6 CONECT O6 2 PB PA CONECT PA 4 O1A O2A O6 O5 CONECT O5 2 PA C5 CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C3A O3A C4 C2 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3A3 1 C3A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET DP6 32 HETNAM DP6 (3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL] HETNAM 2 DP6 OXY}-3-METHYLPENTANOIC ACID FORMUL DP6 C6 H14 O10 P2 RESIDUE DP7 66 CONECT C1 4 B2 C3 N1 H1 CONECT B2 3 C1 O1 O2 CONECT C3 4 C1 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N2 H51 H52 CONECT C6 3 N2 N3 N4 CONECT C7 4 C8 C9 N5 H7 CONECT C8 3 C7 N1 O3 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N5 H111 H112 CONECT C12 3 C14 N5 O4 CONECT C13 4 C14 C21 H131 H132 CONECT C14 4 C12 C13 N6 H14 CONECT C15 3 C16 N6 O5 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 C22 CONECT C22 3 C17 C21 H22 CONECT N1 3 C1 C8 HN1 CONECT N2 3 C5 C6 HN2 CONECT N3 3 C6 HN31 HN32 CONECT N4 2 C6 HN4 CONECT N5 3 C7 C11 C12 CONECT N6 3 C14 C15 HN6 CONECT O1 2 B2 HO1 CONECT O2 2 B2 HO2 CONECT O3 1 C8 CONECT O4 1 C12 CONECT O5 1 C15 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET DP7 66 HETNAM DP7 AC-(D)PHE-PRO-BOROARG-OH FORMUL DP7 C21 H33 B1 N6 O5 RESIDUE DP8 38 CONECT C 4 N H HA HB CONECT N 3 C C14 C15 CONECT O 2 C10 C13 CONECT C01 3 C02 C06 H01 CONECT O01 2 C05 C07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 O01 C04 C06 CONECT C06 3 C01 C05 H06 CONECT C07 3 O01 C08 C12 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 O C09 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 O C14 H13 H13A CONECT C14 4 N C13 H14 H14A CONECT C15 4 N H15 H15A H15B CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET DP8 38 HETNAM DP8 N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine FORMUL DP8 C16 H19 N1 O2 RESIDUE DP9 45 CONECT NH2 2 CZ HH2 CONECT CZ 3 NH2 NH1 NE CONECT NH1 3 CZ NO HH1 CONECT NO 3 NH1 O2 O3 CONECT O2 1 NO CONECT O3 1 NO CONECT NE 3 CZ CD HNE CONECT CD 4 NE CG HD1 HD2 CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O N2' CONECT O 1 C CONECT N2' 3 C CG' H2' CONECT CG' 4 N2' CD' CB' HG' CONECT CD' 4 CG' N' HD'1 HD'2 CONECT N' 3 CD' CA' HN' CONECT CA' 4 N' C' CB' HA' CONECT C' 3 CA' O' N1' CONECT O' 1 C' CONECT N1' 3 C' H1'1 H1'2 CONECT CB' 4 CG' CA' HB'1 HB'2 CONECT HH2 1 NH2 CONECT HH1 1 NH1 CONECT HNE 1 NE CONECT HD1 1 CD CONECT HD2 1 CD CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT H2' 1 N2' CONECT HG' 1 CG' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HN' 1 N' CONECT HA' 1 CA' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT HB'1 1 CB' CONECT HB'2 1 CB' END HET DP9 45 HETNAM DP9 L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE FORMUL DP9 C11 H22 N8 O4 RESIDUE DPA 34 CONECT C1 3 C2 O1 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N7 CONECT C8 3 C9 N7 O8 CONECT C9 3 C8 C10 O9 CONECT C10 3 C9 H101 H102 CONECT C11 4 O4 H111 H112 H113 CONECT C12 4 O5 H121 H122 H123 CONECT C13 4 O9 H131 H132 H133 CONECT N7 3 C7 C8 HN7 CONECT O1 1 C1 CONECT O4 2 C4 C11 CONECT O5 2 C5 C12 CONECT O8 1 C8 CONECT O9 2 C9 C13 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN7 1 N7 END HET DPA 34 HETNAM DPA 4,5-DIMETHOXY-N-(2'-METHOXYPROPENOYL ANTHRANILATE) FORMUL DPA C13 H15 N1 O5 RESIDUE DPB 47 CONECT C11 3 C12 C10 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C12 C8 C6' CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT C2 3 N1 N3 O2 CONECT N1 3 C2 C6 C1' CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 C5M CONECT C4 3 C5 N3 O4 CONECT N3 3 C2 C4 H3 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C5M 4 C5 H71 H72 H73 CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H4' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' C6' CONECT C6' 4 C7 O5' O3' P CONECT O3' 2 C3' C6' CONECT P 4 C6' OP2 OP1 OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET DPB 47 HETSYN DPB DPB-T HETNAM DPB (S)-1-[2'-DEOXY-3',5'-O-(1-PHOSPHONO)BENZYLIDENE-B-D-TH HETNAM 2 DPB REO-PENTOFURANOSYL]THYMINE FORMUL DPB C17 H19 N2 O8 P1 RESIDUE DPC 55 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 NE H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 3 C6 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C81 C9 CONECT C81 4 N8 C82 H811 H812 CONECT C82 4 C81 CG H821 H822 CONECT CG 3 C82 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C9 4 N8 C91 H91 H92 CONECT C91 4 C9 C92 H911 H912 CONECT C92 4 C91 H921 H922 H923 CONECT NE 3 C4 HNE1 HNE2 CONECT HO1 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H821 1 C82 CONECT H822 1 C82 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H91 1 C9 CONECT H92 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT HNE1 1 NE CONECT HNE2 1 NE END HET DPC 55 HETNAM DPC 5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5, HETNAM 2 DPC 6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID FORMUL DPC C20 H27 N3 O5 RESIDUE DPD 86 CONECT C11 3 C12 C16 C1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 3 C22 C26 C1 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C1 4 C11 C21 C2 H1 CONECT C2 4 C1 C3 H22A H21 CONECT C3 4 C2 N4 H32A H31 CONECT N4 3 C3 C5 H4 CONECT C5 4 N4 C6 H52 H51 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 N8 H72 H71 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C19 C31 H9 CONECT C19 4 C9 H193 H192 H191 CONECT C31 3 C9 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 O3 CONECT C34 3 C33 C35 O4 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT O3 2 C33 C41 CONECT C41 4 O3 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 H443 H442 H441 CONECT O4 2 C34 C51 CONECT C51 4 O4 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 H532 H531 CONECT C54 4 C53 H543 H542 H541 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H22A 1 C2 CONECT H21 1 C2 CONECT H32A 1 C3 CONECT H31 1 C3 CONECT H4 1 N4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H532 1 C53 CONECT H531 1 C53 CONECT H543 1 C54 CONECT H542 1 C54 CONECT H541 1 C54 END HET DPD 86 HETNAM DPD N-(3,3,-DIPHENYLPROPYL)-N'-[1-R-(2 3,4-BIS-BUTOXYPHENYL HETNAM 2 DPD )-ETHYL]-PROPYLENEDIAMINE FORMUL DPD C34 H48 N2 O2 RESIDUE DPE 42 CONECT C1 4 C2 P H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT P 4 C1 O1P O2P HP1 CONECT O1P 1 P CONECT O2P 2 P CM CONECT CM 4 O2P HM1 HM2 HM3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HP1 1 P END HET DPE 42 HETNAM DPE N-UNDECANYLPHOSPHONATE METHYL ESTER GROUP FORMUL DPE C12 H27 O2 P1 RESIDUE DPF 20 CONECT O4 2 P1 HO4 CONECT P1 4 O4 O2 O3 O1 CONECT O2 1 P1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C4 H11 H12 CONECT C4 4 C1 H41 H42 H43 CONECT O1 2 P1 C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO4 1 O4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET DPF 20 HETNAM DPF DIETHYL HYDROGEN PHOSPHATE FORMUL DPF C4 H11 O4 P1 RESIDUE DPG 155 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O6 H41 H42 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 O8 H61 H62 CONECT C11 4 C12 O1 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT C41 4 C42 O2 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H541 H542 H543 CONECT C55 4 C53 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H591 H592 H593 CONECT C60 4 C58 H601 H602 H603 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 P1 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 C4 P1 CONECT O7 2 C5 HO7 CONECT O8 2 C6 P2 CONECT O9 1 P2 CONECT O10 2 P2 HO0 CONECT O11 2 P2 HO1 CONECT P1 4 O3 O4 O5 O6 CONECT P2 4 O8 O9 O10 O11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H53 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H58 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HO0 1 O10 CONECT HO1 1 O11 END HET DPG 155 HETSYN DPG DPHPG HETNAM DPG PHOSPHORIC ACID 2,3-BIS-(3,7,11,15-TETRAMETHYL-HEXADECY HETNAM 2 DPG LOXY)-PROPYL ESTER 2-HYDROXO-3-PHOSPHONOOXY-PROPYL ESTE HETNAM 3 DPG R FORMUL DPG C46 H96 O11 P2 RESIDUE DPH 24 CONECT CM 4 CA HM1 HM2 HM3 CONECT CA 4 CM CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT END HET DPH 24 HETNAM DPH DEAMINO-METHYL-PHENYLALANINE FORMUL DPH C10 H12 O2 RESIDUE DPJ 20 CONECT O4 2 P2 HO4 CONECT P2 4 O4 S1 O3 O5 CONECT S1 1 P2 CONECT O3 2 P2 C7 CONECT C7 4 O3 C9 H71 H72 CONECT C9 4 C7 H91 H92 H93 CONECT O5 2 P2 C6 CONECT C6 4 O5 C8 H61 H62 CONECT C8 4 C6 H81 H82 H83 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET DPJ 20 HETNAM DPJ O,O-DIETHYL HYDROGEN THIOPHOSPHATE FORMUL DPJ C4 H11 O3 P1 S1 RESIDUE DPK 33 CONECT C12 3 C11 H121 H122 CONECT C11 3 C12 C10 H11 CONECT C10 4 C11 N9 H101 H102 CONECT N9 3 C10 C9N C8 CONECT C9N 4 N9 H9N1 H9N2 H9N3 CONECT C8 4 N9 C8C C7 H8 CONECT C8C 4 C8 H8C1 H8C2 H8C3 CONECT C7 4 C8 C1 H7C1 H7C2 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9N1 1 C9N CONECT H9N2 1 C9N CONECT H9N3 1 C9N CONECT H8 1 C8 CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H8C3 1 C8C CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET DPK 33 HETSYN DPK N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMI HETSYN 2 DPK NE HETNAM DPK DEPRENYL FORMUL DPK C13 H19 N1 RESIDUE DPL 16 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD OG1 CONECT CD 4 N CG HD3 HD2 CONECT OG1 1 CG CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD3 1 CD CONECT HD2 1 CD CONECT HXT 1 OXT END HET DPL 16 HETNAM DPL 4-OXOPROLINE FORMUL DPL C5 H7 N1 O3 RESIDUE DPM 54 CONECT C1A 3 C2A CHA NA CONECT C2A 3 C1A C3A C5A CONECT C3A 3 C2A C4A C7A CONECT C4A 3 C3A NA CHB CONECT C5A 4 C2A C6A H5A1 H5A2 CONECT C6A 3 C5A O1A O2A CONECT C7A 4 C3A C8A H7A1 H7A2 CONECT C8A 4 C7A C9A H8A1 H8A2 CONECT C9A 3 C8A O3A O4A CONECT CHA 4 C1A HCA1 HCA2 HCA3 CONECT NA 3 C1A C4A H10 CONECT O1A 1 C6A CONECT O2A 2 C6A HOA2 CONECT O3A 1 C9A CONECT O4A 2 C9A HOA4 CONECT C1B 3 C2B CHB NB CONECT C2B 3 C1B C3B C5B CONECT C3B 3 C2B C4B C7B CONECT C4B 3 C3B NB H4B1 CONECT C5B 4 C2B C6B H5B1 H5B2 CONECT C6B 3 C5B O1B O2B CONECT C7B 4 C3B C8B H7B1 H7B2 CONECT C8B 4 C7B C9B H8B1 H8B2 CONECT C9B 3 C8B O3B O4B CONECT CHB 4 C4A C1B HCB1 HCB2 CONECT NB 3 C1B C4B H22 CONECT O1B 1 C6B CONECT O2B 2 C6B HOB2 CONECT O3B 1 C9B CONECT O4B 2 C9B HOB4 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT HCA1 1 CHA CONECT HCA2 1 CHA CONECT HCA3 1 CHA CONECT H10 1 NA CONECT HOA2 1 O2A CONECT HOA4 1 O4A CONECT H4B1 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT HCB1 1 CHB CONECT HCB2 1 CHB CONECT H22 1 NB CONECT HOB2 1 O2B CONECT HOB4 1 O4B END HET DPM 54 HETSYN DPM DIPYRROMETHANE COFACTOR HETNAM DPM 3-[5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H HETNAM 2 DPM -pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]p HETNAM 3 DPM ropanoic acid FORMUL DPM C20 H24 N2 O8 RESIDUE DPN 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET DPN 23 HETNAM DPN D-PHENYLALANINE FORMUL DPN C9 H11 N1 O2 RESIDUE DPO 9 CONECT P1 4 O1 O2 O3 O4 CONECT O1 1 P1 CONECT O2 1 P1 CONECT O3 1 P1 CONECT O4 2 P1 P2 CONECT P2 4 O4 O5 O6 O7 CONECT O5 1 P2 CONECT O6 1 P2 CONECT O7 1 P2 END HET DPO 9 HETNAM DPO DIPHOSPHATE FORMUL DPO O7 P2 4- RESIDUE DPP 15 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA NG HB2 HB3 CONECT NG 3 CB HG1 HG2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG1 1 NG CONECT HG2 1 NG CONECT HXT 1 OXT END HET DPP 15 HETNAM DPP DIAMINOPROPANOIC ACID FORMUL DPP C3 H8 N2 O2 RESIDUE DPQ 25 CONECT OE2 1 CE2 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 4 CG CE1 HD11 HD12 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 OE2 CD2 CZ CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HE1 1 CE1 CONECT HH 1 OH CONECT HD2 1 CD2 CONECT HXT 1 OXT END HET DPQ 25 HETNAM DPQ (S)-2-AMINO-3-(4-HYDROXY-3-OXOCYCLOHEXA-1,4-DIENYL)PROP HETNAM 2 DPQ ANOIC ACID FORMUL DPQ C9 H11 N1 O4 RESIDUE DPR 17 CONECT N 3 CA CD H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET DPR 17 HETNAM DPR D-PROLINE FORMUL DPR C5 H9 N1 O2 RESIDUE DPS 65 CONECT N1 3 C1 C15 C18 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT N7 3 C23 C27 HN7 CONECT C8 4 N C20 C9 H8 CONECT C10 3 C12 C19 H10 CONECT C11 4 C7 C13 C16 H11 CONECT C12 3 C10 C14 H12 CONECT O1 1 S CONECT O2 1 S CONECT C1 3 N1 C2 C6 CONECT C6 3 C5 C1 H6 CONECT S 4 C4 O1 O2 N CONECT C7 4 C11 C18 H71 H72 CONECT C13 4 C11 C15 H131 H132 CONECT C15 4 N1 C13 H151 H152 CONECT C18 4 N1 C7 H181 H182 CONECT C14 3 C12 C16 H14 CONECT C16 3 C11 C14 C17 CONECT C17 3 C16 C19 H17 CONECT C19 3 C10 C17 H19 CONECT N 3 C8 S HN CONECT C20 4 C8 C28 H201 H202 CONECT C9 3 C8 O3 O4 CONECT O3 1 C9 CONECT O4 2 C9 HO4 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 N7 C22 C24 CONECT C24 3 C23 C25 C28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 N7 C28 H27 CONECT C28 3 C20 C24 C27 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN 1 N CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO4 1 O4 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET DPS 65 HETNAM DPS 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZEN HETNAM 2 DPS ESULFONYLAMINO]-PROPIONIC ACID FORMUL DPS C28 H29 N3 O4 S1 RESIDUE DPT 28 CONECT N1 2 C2 C1A CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A C11 CONECT C4A 3 C4 C5 C1A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C6A H6 CONECT C6A 3 C6 C7 C10 CONECT C7 3 C6A C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C10 CONECT C10 3 C6A N10 C1A CONECT C1A 3 N1 C4A C10 CONECT C11 4 C4 H111 H112 H113 CONECT C12 4 C7 H121 H122 H123 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET DPT 28 HETNAM DPT 4,7-DIMETHYL-[1,10]PHENANTHROLINE FORMUL DPT C14 H12 N2 RESIDUE DPU 41 CONECT CA 4 C CB HA1 HA2 CONECT C 3 CA OI1 OI2 CONECT OI1 2 C HO1 CONECT OI2 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD CZ HE1 HE2 CONECT CZ 4 CE CH N1 HZ CONECT CH 4 CZ CS N2 HH CONECT CS 4 CH HS1 HS2 HS3 CONECT N1 3 CZ CN1 HN1 CONECT N2 3 CH HN21 HN22 CONECT CN1 3 N1 O12 O1B CONECT O12 1 CN1 CONECT O2B 1 PB CONECT PB 4 O2B O1B O3B O2A CONECT O1B 2 CN1 PB CONECT O3B 2 PB HO3 CONECT O2A 2 PB HO2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO1 1 OI1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ 1 CZ CONECT HH 1 CH CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO3 1 O3B CONECT HO2 1 O2A END HET DPU 41 HETNAM DPU MIXED CARBAMIC PHOSPHORIC ACID ANHYDRIDE OF 7,8-DIAMINO HETNAM 2 DPU NONANIC ACID FORMUL DPU C10 H21 N2 O7 P1 RESIDUE DPV 61 CONECT N 4 C5 C6 C7 C8 CONECT P 4 O1P O2P O3P O4P CONECT C1 4 C2 O3P H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C15 H3 H3A CONECT C4 4 C5 O4P H4 H4A CONECT C5 4 N C4 H5 H5A CONECT C6 4 N H6 H6A H6B CONECT C7 4 N H7 H7A H7B CONECT C8 4 N H8 H8A H8B CONECT C15 4 C3 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT O1P 1 P CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT O2P 1 P CONECT O3P 2 P C1 CONECT O4P 2 P C4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET DPV 61 HETSYN DPV dodecylphosphocholine HETNAM DPV dodecyl 2-(trimethylammonio)ethyl phosphate FORMUL DPV C17 H38 N1 O4 P1 RESIDUE DPW 55 CONECT C1 4 N H1 H1A H1B CONECT C2 4 N H2 H2A H2B CONECT C3 4 N H3 H3A H3B CONECT C4 4 C5 N H4 H4A CONECT C5 4 C4 O1 H5 H5A CONECT C10 4 C11 C9 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C6 4 C7 O2 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C9 4 C10 C8 H9 H9A CONECT O3 1 P CONECT P 4 O3 O4 O1 O2 CONECT O4 1 P CONECT O1 2 C5 P CONECT N 4 C1 C2 C3 C4 CONECT O2 2 C6 P CONECT C8 4 C7 C9 H8 H8A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET DPW 55 HETNAM DPW decyl 2-trimethylazaniumylethyl phosphate FORMUL DPW C15 H34 N1 O4 P1 RESIDUE DPX 46 CONECT C4 3 C5 C15 N3 CONECT C5 3 C4 C16 S1 CONECT O21 2 P19 HOL CONECT O22 2 P23 P19 CONECT O26 2 P23 HOQ CONECT O25 1 P23 CONECT O24 2 P23 HOO CONECT P23 4 O22 O26 O25 O24 CONECT P19 4 O21 O22 O20 O18 CONECT O20 1 P19 CONECT O18 2 P19 C17 CONECT C17 4 O18 C16 H171 H172 CONECT C16 4 C5 C17 O27 H16 CONECT C15 4 C4 H151 H152 H153 CONECT N3 3 C4 C6 HN3 CONECT O27 2 C16 HOR CONECT S1 2 C5 HS1 CONECT C6 4 N3 C7 H61 H62 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 N9 N13 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 C14 CONECT N11 2 C10 C12 CONECT C12 3 C7 N11 H12 CONECT N13 3 C8 HND1 HND2 CONECT C14 4 C10 H141 H142 H143 CONECT HOL 1 O21 CONECT HOQ 1 O26 CONECT HOO 1 O24 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN3 1 N3 CONECT HOR 1 O27 CONECT HS1 1 S1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H12 1 C12 CONECT HND1 1 N13 CONECT HND2 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DPX 46 HETNAM DPX MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-AMINO] HETNAM 2 DPX -2-HYDROXY-3-MERCAPTO-PENT-3-ENYL-PHOSPHONO} ESTER FORMUL DPX C11 H20 N4 O8 P2 S1 RESIDUE DPY 38 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C7 N3 CONECT C7 3 C2 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 H72 CONECT N3 2 C2 C4 CONECT C4 3 N3 C8 C5 CONECT C8 3 C4 O81 O82 CONECT O81 1 C8 CONECT O82 2 C8 H82 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H72 1 O72 CONECT H82 1 O82 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT HOP3 1 O3P END HET DPY 38 HETNAM DPY 2-DEOXYRIBOFURANOSYL-PYRIDINE-2,6-DICARBOXYLIC ACID-5'- HETNAM 2 DPY MONOPHOSPHATE FORMUL DPY C12 H14 N1 O10 P1 RESIDUE DPZ 22 CONECT N1 3 C2 N12 H1 CONECT C2 3 N1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 N14 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 N1 C10 H12 CONECT N13 3 C7 H131 H132 CONECT N14 3 C5 H141 H142 CONECT H1 1 N1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H12 1 N12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 N14 CONECT H142 1 N14 END HET DPZ 22 HETNAM DPZ 3,5-DIAMINOPHTHALHYDRAZIDE FORMUL DPZ C8 H8 N4 O2 RESIDUE DQ1 58 CONECT C1 3 N1 C2 N2 CONECT N1 2 C1 C12 CONECT O1 2 C5 C16 CONECT C2 3 C1 C20 C22 CONECT N2 3 C1 HN2 HN2A CONECT O2 2 C6 C15 CONECT C3 3 C4 C19 C22 CONECT N3 3 C12 HN3 HN3A CONECT O3 1 C9 CONECT C4 4 C3 N4 H4 H4A CONECT N4 3 C4 C13 HN4 CONECT O4 2 C9 C11 CONECT C5 4 O1 H5 H5A H5B CONECT N5 2 C12 C20 CONECT C6 4 O2 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 O3 O4 C8 CONECT C10 4 C11 H10 H10A H10B CONECT C11 4 O4 C10 H11 H11A CONECT C12 3 N1 N3 N5 CONECT C13 3 N4 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 O2 C14 C16 CONECT C16 3 O1 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C3 C21 H19 CONECT C20 3 C2 N5 C21 CONECT C21 3 C19 C20 H21 CONECT C22 3 C2 C3 H22 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET DQ1 58 HETNAM DQ1 ethyl 4-(5-{[(2,4-diaminoquinazolin-6-yl)methyl]amino}- HETNAM 2 DQ1 2-methoxyphenoxy)butanoate FORMUL DQ1 C22 H27 N5 O4 RESIDUE DQ6 52 CONECT CAA 4 CAV HAA1 HAA2 HAA3 CONECT CAV 3 CAA CAR CAL CONECT CAR 3 CAV CAY HAR CONECT CAL 3 CAV CAK HAL CONECT CAK 3 CAL CAQ HAK CONECT CAQ 3 CAK CAY HAQ CONECT CAY 3 CAR CAQ CBA CONECT CBA 4 CAY CAX CAT CAW CONECT CAX 3 CBA CAO CAP CONECT CAO 3 CAX CAI HAO CONECT CAI 3 CAO CAF HAI CONECT CAF 3 CAI CAJ HAF CONECT CAJ 3 CAF CAP HAJ CONECT CAP 3 CAX CAJ HAP CONECT CAT 4 CBA CB HAT1 HAT2 CONECT CB 4 CAT CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT CAW 3 CBA CAM CAN CONECT CAM 3 CAW CAG HAM CONECT CAG 3 CAM CAE HAG CONECT CAE 3 CAG CAH HAE CONECT CAH 3 CAE CAN HAH CONECT CAN 3 CAW CAH HAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAR 1 CAR CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAQ 1 CAQ CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAH 1 CAH END HET DQ6 52 HETNAM DQ6 (2S)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC A HETNAM 2 DQ6 CID FORMUL DQ6 C24 H25 N1 O2 RESIDUE DQ7 52 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CAT HB1C HB2C CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CAO 3 CAW CAI HAO CONECT CAW 3 CAO CAP HAW CONECT CAP 3 CAW CAJ HAP CONECT CAJ 3 CAP CAE HAJ CONECT CAE 3 CAJ CAI HAE CONECT CAI 3 CAO CAE CAZ CONECT CAF 3 CAL CAK HAF CONECT CAL 3 CAF CAR HAL CONECT CAR 3 CAL CAX HAR CONECT CAX 3 CAR CAQ HAX CONECT CAQ 3 CAX CAK HAQ CONECT CAK 3 CAF CAQ CAZ CONECT CAN 3 CAH CAV HAN CONECT CAH 3 CAN CAD CAA CONECT CAD 3 CAH CAG HAD CONECT CAG 3 CAD CAM HAG CONECT CAM 3 CAG CAV HAM CONECT CAV 3 CAN CAM CAZ CONECT CAA 4 CAH HAA1 HAA2 HAA3 CONECT CAT 4 CB CAZ HAT1 HAT2 CONECT CAZ 4 CAI CAK CAV CAT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HXT 1 OXT CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAN 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HAX 1 CAX CONECT HAQ 1 CAQ CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAW 1 CAW CONECT HAO 1 CAO END HET DQ7 52 HETNAM DQ7 (2R)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC A HETNAM 2 DQ7 CID FORMUL DQ7 C24 H25 N1 O2 RESIDUE DQ8 49 CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAU 3 CAA OAC CAV CONECT OAC 1 CAU CONECT CAV 3 CAU CAQ CAK CONECT CAQ 3 CAV CAY HAQ CONECT CAK 3 CAV CAJ HAK CONECT CAJ 3 CAK CAP HAJ CONECT CAP 3 CAJ CAY HAP CONECT CAY 3 CAQ CAP CAZ CONECT CAZ 4 CAY CAX SAT CAW CONECT CAX 3 CAZ CAN CAO CONECT CAN 3 CAX CAH HAN CONECT CAH 3 CAN CAE HAH CONECT CAE 3 CAH CAI HAE CONECT CAI 3 CAE CAO HAI CONECT CAO 3 CAX CAI HAO CONECT SAT 2 CAZ CAS CONECT CAS 4 SAT CAR HAS1 HAS2 CONECT CAR 4 CAS NAB HAR1 HAR2 CONECT NAB 3 CAR HAB1 HAB2 CONECT CAW 3 CAZ CAL CAM CONECT CAL 3 CAW CAF HAL CONECT CAF 3 CAL CAD HAF CONECT CAD 3 CAF CAG HAD CONECT CAG 3 CAD CAM HAG CONECT CAM 3 CAW CAG HAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAG 1 CAG END HET DQ8 49 HETNAM DQ8 1-(3-{[(2-aminoethyl)sulfanyl](diphenyl)methyl}phenyl)e HETNAM 2 DQ8 thanone FORMUL DQ8 C23 H23 N1 O1 S1 RESIDUE DQA 23 CONECT C1 4 C2 C6 C O6 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 O5 CONECT C6 4 C1 C5 H61 H62 CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT O5 1 C5 CONECT O6 2 C1 HO6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO6 1 O6 END HET DQA 23 HETSYN DQA 3-DEHYDROQUINIC ACID HETNAM DQA 1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID FORMUL DQA C7 H10 O6 RESIDUE DQB 50 CONECT C11 3 C12 C16 N10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C14 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N10 3 C11 C9 H10 CONECT N1 2 C2 C8A CONECT C2 3 N1 N3 NA2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C4A OA4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT OA4 1 C4 CONECT NA2 3 C2 HA21 HA22 CONECT C9 4 N10 C6 H91 H92 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 CONECT H10 1 N10 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT H91 1 C9 CONECT H92 1 C9 END HET DQB 50 HETNAM DQB 4-[(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)METHY HETNAM 2 DQB L]AMINO}BENZOYL)AMINO]BUTANOIC ACID FORMUL DQB C20 H21 N5 O4 RESIDUE DQH 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O30 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O29 CONECT C9 3 C3 C10 O13 CONECT C10 4 C9 C11 O27 H10 CONECT C11 4 C10 C14 O12 H11 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 O23 CONECT C19 3 C14 C18 H19 CONECT O12 2 C4 C11 CONECT O13 1 C9 CONECT O23 2 C18 H23 CONECT O24 2 C17 H24 CONECT O27 2 C10 H27 CONECT O29 2 C6 H29 CONECT O30 2 C2 H30 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H23 1 O23 CONECT H24 1 O24 CONECT H27 1 O27 CONECT H29 1 O29 CONECT H30 1 O30 END HET DQH 34 HETSYN DQH (2R,3R)-TRANS-DIHYDROQUERCETIN HETNAM DQH (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DI HETNAM 2 DQH HYDRO-4H-CHROMEN-4-ONE FORMUL DQH C15 H12 O7 RESIDUE DQN 24 CONECT C1 3 O1 C2 C6 CONECT O1 1 C1 CONECT C2 3 C1 C2M C3 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 3 C2 C3M C4 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 C1 C5 C6M CONECT C6M 4 C6 H6M1 H6M2 H6M3 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6M1 1 C6M CONECT H6M2 1 C6M CONECT H6M3 1 C6M END HET DQN 24 HETNAM DQN DUROQUINONE FORMUL DQN C10 H12 O2 RESIDUE DQO 53 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 N11 CONECT N9 3 C4 C40 C44 CONECT C10 3 C2 C20 C24 CONECT N11 3 C6 C12 C19 CONECT C12 3 N11 N13 O18 CONECT N13 3 C12 C14 H13 CONECT C14 4 C1 N13 H141 H142 CONECT O18 1 C12 CONECT C19 3 N11 C28 C32 CONECT C20 3 C10 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 F37 CONECT C23 3 C22 C24 H23 CONECT C24 3 C10 C23 F36 CONECT C28 3 C19 C29 CL39 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C19 C31 CL38 CONECT F36 1 C24 CONECT F37 1 C22 CONECT CL38 1 C32 CONECT CL39 1 C28 CONECT C40 4 N9 C41 H401 H402 CONECT C41 4 C40 N42 H411 H412 CONECT N42 3 C41 C43 H421 CONECT C43 4 N42 C44 H431 H432 CONECT C44 4 N9 C43 H441 H442 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 N42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 END HET DQO 53 HETNAM DQO 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERAZ HETNAM 2 DQO IN-1-YL-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE FORMUL DQO C24 H20 Cl2 F2 N4 O1 RESIDUE DQQ 24 CONECT N1 3 C1 C4 HN1 CONECT C1 4 N1 C2 C5 H1 CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 N1 C3 C6 H4 CONECT C5 4 C1 O3 H51 H52 CONECT C6 4 C4 O4 H61 H62 CONECT O1 2 C2 HO1 CONECT O2 2 C3 HO2 CONECT O3 2 C5 HO3 CONECT O4 2 C6 HO4 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET DQQ 24 HETNAM DQQ 2,5-DIDEOXY-2,5-IMINO-D-MANNITOL FORMUL DQQ C6 H13 N1 O4 RESIDUE DQR 66 CONECT C1 4 C2 O1 O5 H1 CONECT C10 4 C20 O10 H101 H102 CONECT C11 4 C21 O11 H111 H112 CONECT C2 4 C1 C3 O2 H7 CONECT C20 4 C10 C30 O1 O20 CONECT C21 4 C11 C31 O10 O21 CONECT C3 4 C2 C4 O3 H8 CONECT C30 4 C20 C40 O30 H30 CONECT C31 4 C21 C41 O31 H31 CONECT C4 4 C3 C5 O4 H9 CONECT C40 4 C30 C50 O40 H40 CONECT C41 4 C31 C51 O41 H41 CONECT C5 4 C4 C6 O5 H5 CONECT C50 4 C40 C60 O20 H50 CONECT C51 4 C41 C61 O21 H51 CONECT C6 4 C5 O6 H61A H62 CONECT C60 4 C50 O60 H601 H602 CONECT C61 4 C51 O61 H611 H612 CONECT O1 2 C1 C20 CONECT O10 2 C10 C21 CONECT O11 2 C11 H11 CONECT O2 2 C2 HO2 CONECT O20 2 C20 C50 CONECT O21 2 C21 C51 CONECT O3 2 C3 HO3 CONECT O30 2 C30 H3 CONECT O31 2 C31 H6 CONECT O4 2 C4 HO4 CONECT O40 2 C40 H2 CONECT O41 2 C41 H4 CONECT O5 2 C1 C5 CONECT O60 2 C60 H60 CONECT O61 2 C61 H61 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H7 1 C2 CONECT H8 1 C3 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H9 1 C4 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H5 1 C5 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H61A 1 C6 CONECT H62 1 C6 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H11 1 O11 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H3 1 O30 CONECT H6 1 O31 CONECT HO4 1 O4 CONECT H2 1 O40 CONECT H4 1 O41 CONECT H60 1 O60 CONECT H61 1 O61 CONECT HO6 1 O6 END HET DQR 66 HETSYN DQR 1-KESTOSE HETNAM DQR beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl al HETNAM 2 DQR pha-D-glucopyranoside FORMUL DQR C18 H32 O16 RESIDUE DQT 58 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CME CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 CA1 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 CB1 HN3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CA1 3 O2 OA1 CA2 CONECT OA1 1 CA1 CONECT CA2 3 CA1 CA3 CA7 CONECT CA3 3 CA2 CA4 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 CA8 CONECT CA6 3 CA5 CA7 HA6 CONECT CA7 3 CA2 CA6 HA7 CONECT CA8 4 CA5 HA8 HA8A HA8B CONECT CB1 3 N3 OB1 CB2 CONECT OB1 1 CB1 CONECT CB2 3 CB1 CB3 CB7 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 CB8 CONECT CB6 3 CB5 CB7 HB6 CONECT CB7 3 CB2 CB6 HB7 CONECT CB8 4 CB5 HB8 HB8A HB8B CONECT CME 4 O1 HME HMEA HMEB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA6 1 CA6 CONECT HA7 1 CA7 CONECT HA8 1 CA8 CONECT HA8A 1 CA8 CONECT HA8B 1 CA8 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HB7 1 CB7 CONECT HB8 1 CB8 CONECT HB8A 1 CB8 CONECT HB8B 1 CB8 CONECT HME 1 CME CONECT HMEA 1 CME CONECT HMEB 1 CME END HET DQT 58 HETSYN DQT methyl 3-deoxy-2-O-4-toluoyl-3-(4-toluoyl)amino-beta-D- HETSYN 2 DQT talopyranoside HETNAM DQT methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoy HETNAM 2 DQT l)amino]-beta-D-talopyranoside FORMUL DQT C23 H27 N1 O7 RESIDUE DQU 21 CONECT C6 3 N4 C1 C5 CONECT N4 3 C6 HN41 HN42 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 2 C8 C7 CONECT C7 3 N1 O1 C4 CONECT O1 2 C7 HO1 CONECT C4 3 C3 C7 C5 CONECT C5 3 C6 C4 H5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO1 1 O1 CONECT H5 1 C5 END HET DQU 21 HETSYN DQU 2,6-DIAMINOQUINAZOLIN-4(3H)-ONE HETNAM DQU 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE FORMUL DQU C8 H8 N4 O1 RESIDUE DQX 64 CONECT F1 1 C2 CONECT C2 3 F1 C3 C8 CONECT C3 3 C2 C4 C48 CONECT C4 3 C3 C5 F47 CONECT C5 3 C4 C7 H5 CONECT C7 3 C5 C8 C10 CONECT C8 3 C2 C7 H8 CONECT C10 3 C7 C11 C22 CONECT C11 3 C10 N12 C17 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C24 CONECT C14 3 C13 N16 H14 CONECT N16 2 C14 C17 CONECT C17 3 C11 N16 C18 CONECT C18 3 C17 C20 H18 CONECT C20 3 C18 C22 H20 CONECT C22 3 C10 C20 H22 CONECT C24 3 C13 C25 C29 CONECT C25 3 C24 N27 H25 CONECT N27 3 C25 N28 C31 CONECT N28 2 N27 C29 CONECT C29 3 C24 N28 H29 CONECT C31 4 N27 C33 C44 H31 CONECT C33 4 C31 C36 H33 H33A CONECT C36 4 C33 N39 H36 H36A CONECT N39 3 C36 C41 HN39 CONECT C41 4 N39 C44 H41 H41A CONECT C44 4 C31 C41 H44 H44A CONECT F47 1 C4 CONECT C48 4 C3 N51 H48 H48A CONECT N51 3 C48 C52 C62 CONECT C52 4 N51 C55 H52 H52A CONECT C55 4 C52 O58 H55 H55A CONECT O58 2 C55 C59 CONECT C59 4 O58 C62 H59 H59A CONECT C62 4 N51 C59 H62 H62A CONECT H5 1 C5 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HN39 1 N39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H62 1 C62 CONECT H62A 1 C62 END HET DQX 64 HETNAM DQX 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-pi HETNAM 2 DQX peridin-4-yl-1H-pyrazol-4-yl)quinoxaline FORMUL DQX C27 H28 F2 N6 O1 RESIDUE DQY 20 CONECT S 4 C3 CM1 CM2 HS CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C1 HO2 CONECT C3 4 S C2 H3 H3A CONECT CM1 4 S HM1 HM1A HM1B CONECT CM2 4 S HM2 HM2A HM2B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HM1 1 CM1 CONECT HM1A 1 CM1 CONECT HM1B 1 CM1 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HS 1 S END HET DQY 20 HETNAM DQY 3-(dimethyl-lambda~4~-sulfanyl)propanoic acid FORMUL DQY C5 H12 O2 S1 RESIDUE DR0 33 CONECT CAJ 4 CAI HAJ1 HAJ2 HAJ3 CONECT CAI 4 CAJ CAH HAI1 HAI2 CONECT CAH 4 CAI CAG HAH1 HAH2 CONECT CAG 4 CAH CAF HAG1 HAG2 CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF NAD HAE1 HAE2 CONECT NAD 4 CAE CAC CAK CAB CONECT CAC 4 NAD HAC1 HAC2 HAC3 CONECT CAK 4 NAD HAK1 HAK2 HAK3 CONECT CAB 4 NAD OAA HAB1 HAB2 CONECT OAA 2 CAB HAA CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAA 1 OAA END HET DR0 33 HETNAM DR0 N-(HYDROXYMETHYL)-N,N-DIMETHYLHEXAN-1-AMINIUM FORMUL DR0 C9 H22 N1 O1 1+ RESIDUE DR1 30 CONECT C1 3 C2 C17 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C17 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 N8 C15 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 C15 CONECT C15 3 C7 C14 N16 CONECT N16 3 C15 C17 C18 CONECT C17 3 C1 C5 N16 CONECT C18 4 N16 H181 H182 H183 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET DR1 30 HETSYN DR1 CRYPTOLEPINE HETNAM DR1 5-METHYL-5H-INDOLO[3,2-B]QUINOLINE FORMUL DR1 C16 H12 N2 RESIDUE DR2 71 CONECT OAZ 2 CBV HAZ CONECT CBV 4 OAZ CBS CBU HBV CONECT CBS 4 CBV NAX CBI HBS CONECT NAX 3 CBS CBF HAX CONECT CBF 3 NAX CAB OAD CONECT CAB 4 CBF HAB1 HAB2 HAB3 CONECT OAD 1 CBF CONECT CBI 4 CBS OAH OBA HBI CONECT OAH 2 CBI HAH CONECT OBA 2 CBI CBK CONECT CBK 4 OBA CAV CBU HBK CONECT CAV 4 CBK OAG HAV1 HAV2 CONECT OAG 2 CAV HAG CONECT CBU 4 CBV CBK O1' HBU CONECT O1' 2 CBU C1' CONECT C1' 4 O1' O5' C2' H1' CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' H6' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H1 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' CBQ CONECT CBQ 4 O2' OBB CBO HBQ CONECT OBB 2 CBQ CBH CONECT CBH 4 OBB CAC CBL HBH CONECT CAC 4 CBH HAC1 HAC2 HAC3 CONECT CBL 4 CBH OAI CBN HBL CONECT OAI 2 CBL HAI CONECT CBN 4 CBL OAK CBO HBN CONECT OAK 2 CBN HAK CONECT CBO 4 CBQ CBN OAL HBO CONECT OAL 2 CBO HAL CONECT HAZ 1 OAZ CONECT HBV 1 CBV CONECT HBS 1 CBS CONECT HAX 1 NAX CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBI 1 CBI CONECT HAH 1 OAH CONECT HBK 1 CBK CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAG 1 OAG CONECT HBU 1 CBU CONECT H1' 1 C1' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6' 1 O6' CONECT H4' 1 C4' CONECT H1 1 O4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT HBQ 1 CBQ CONECT HBH 1 CBH CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HBL 1 CBL CONECT HAI 1 OAI CONECT HBN 1 CBN CONECT HAK 1 OAK CONECT HBO 1 CBO CONECT HAL 1 OAL END HET DR2 71 HETSYN DR2 H TYPE II TRISACCHARIDE HETNAM DR2 6-DEOXY-ALPHA-L-IDOPYRANOSYL-(1->2)-ALPHA-D-GLUCOPYRANO HETNAM 2 DR2 SYL-(1->4)-2-(ACETYLAMINO)-2-DEOXY-BETA-L-GULOPYRANOSE FORMUL DR2 C20 H35 N1 O15 RESIDUE DR3 71 CONECT OAL 2 CBO HAL CONECT CBO 4 OAL CBN CBQ HBO CONECT CBN 4 CBO OAK CBL HBN CONECT OAK 2 CBN HAK CONECT CBL 4 CBN OAI CBH HBL CONECT OAI 2 CBL HAI CONECT CBH 4 CBL CAC OBB HBH CONECT CAC 4 CBH HAC1 HAC2 HAC3 CONECT OBB 2 CBH CBQ CONECT CBQ 4 CBO OBB O2' HBQ CONECT O2' 2 CBQ C2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' H1 CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' H6' CONECT O5' 2 C5' C1' CONECT C1' 4 C2' O5' O1' H1' CONECT O1' 2 C1' CBV CONECT CBV 4 O1' CBU CBS HBV CONECT CBU 4 CBV OAE CBK HBU CONECT OAE 2 CBU HAE CONECT CBK 4 CBU CAV OBA HBK CONECT CAV 4 CBK OAG HAV1 HAV2 CONECT OAG 2 CAV HAG CONECT OBA 2 CBK CBI CONECT CBI 4 OBA OAH CBS HBI CONECT OAH 2 CBI HAH CONECT CBS 4 CBV CBI NAX HBS CONECT NAX 3 CBS CBF HAX CONECT CBF 3 NAX CAB OAD CONECT CAB 4 CBF HAB1 HAB2 HAB3 CONECT OAD 1 CBF CONECT HAL 1 OAL CONECT HBO 1 CBO CONECT HBN 1 CBN CONECT HAK 1 OAK CONECT HBL 1 CBL CONECT HAI 1 OAI CONECT HBH 1 CBH CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HBQ 1 CBQ CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H4' 1 C4' CONECT H1 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6' 1 O6' CONECT H1' 1 C1' CONECT HBV 1 CBV CONECT HBU 1 CBU CONECT HAE 1 OAE CONECT HBK 1 CBK CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAG 1 OAG CONECT HBI 1 CBI CONECT HAH 1 OAH CONECT HBS 1 CBS CONECT HAX 1 NAX CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET DR3 71 HETSYN DR3 H TYPE I TRISACCHARIDE HETNAM DR3 6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactop HETNAM 2 DR3 yranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyr HETNAM 3 DR3 anose FORMUL DR3 C20 H35 N1 O15 RESIDUE DR4 54 CONECT CAA 4 OAP HAA1 HAA2 HAA3 CONECT OAP 2 CAA CAS CONECT CAS 3 OAP OAB CAO CONECT OAB 1 CAS CONECT CAO 4 CAS CAL HAO1 HAO2 CONECT CAL 4 CAO CAJ HAL1 HAL2 CONECT CAJ 4 CAL CAH HAJ1 HAJ2 CONECT CAH 4 CAJ CAG HAH1 HAH2 CONECT CAG 4 CAH CAI HAG1 HAG2 CONECT CAI 4 CAG CAK HAI1 HAI2 CONECT CAK 4 CAI CAM HAK1 HAK2 CONECT CAM 4 CAK O1 HAM1 HAM2 CONECT O1 2 CAM C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET DR4 54 HETSYN DR4 GALACTOSE GREASE HETNAM DR4 METHYL 9-(BETA-D-TALOPYRANOSYLOXY)NONANOATE FORMUL DR4 C16 H30 O8 RESIDUE DR5 48 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 CAX CONECT CAX 4 O1 CAS CAU HAX CONECT CAS 4 CAX OAH CAR HAS CONECT OAH 2 CAS HAH CONECT CAR 4 CAS OAG CAV HAR CONECT OAG 2 CAR HAG CONECT CAV 4 CAR OAK OAM HAV CONECT OAK 2 CAV CAA CONECT CAA 4 OAK HAA1 HAA2 HAA3 CONECT OAM 2 CAV CAU CONECT CAU 4 CAX OAM CAJ HAU CONECT CAJ 4 CAU OAC HAJ1 HAJ2 CONECT OAC 2 CAJ HAC CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HAX 1 CAX CONECT HAS 1 CAS CONECT HAH 1 OAH CONECT HAR 1 CAR CONECT HAG 1 OAG CONECT HAV 1 CAV CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAU 1 CAU CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAC 1 OAC END HET DR5 48 HETSYN DR5 BETA-METHYLLACTOSIDE HETNAM DR5 METHYL 4-O-L-GLUCOPYRANOSYL-ALPHA-L-RIBO-HEXOPYRANOSIDE FORMUL DR5 C13 H24 O11 RESIDUE DR6 247 CONECT CAA 4 CAT HA1 HA2 HA3 CONECT CAT 4 CAA CAS CAZ CAU CONECT CAS 4 CAT H1S H2S H3SA CONECT CAZ 4 CAT H1ZA H2ZA H3Z CONECT CAU 4 CAT CAV H1UA H2UA CONECT CAV 4 CAU CAB CBA CAW CONECT CAB 4 CAV H1B H2B H3B CONECT CBA 4 CAV HB1 HB2 HB3 CONECT CAW 3 CAV CAX CAC CONECT CAX 3 CAW CAY H1XA CONECT CAY 3 CAX CAE H1Y CONECT CAC 3 CAW CAD H1C CONECT CAD 3 CAC CAE H1D CONECT CAE 3 CAY CAD OAF CONECT OAF 2 CAE CAG CONECT CAG 4 OAF CAH H1G H2G CONECT CAH 4 CAG OAI H1 H2 CONECT OAI 2 CAH CAJ CONECT CAJ 4 OAI CAK H1J H2J CONECT CAK 4 CAJ OAL HK H2KA CONECT OAL 2 CAK CAM CONECT CAM 4 OAL CAN H1M H2M CONECT CAN 4 CAM OAO H1NA H2NA CONECT OAO 2 CAN CAP CONECT CAP 4 OAO CAQ H1P H2P CONECT CAQ 4 CAP OAR H1QA H2QA CONECT OAR 2 CAQ CA1 CONECT CA1 4 OAR CA2 H11 H12 CONECT CA2 4 CA1 OA3 H21 H22 CONECT OA3 2 CA2 CA4 CONECT CA4 4 OA3 CA5 H14 H24 CONECT CA5 4 CA4 OA6 H15 H25 CONECT OA6 2 CA5 CA7 CONECT CA7 4 OA6 CA8 H17 H27 CONECT CA8 4 CA7 OBA H18 H28 CONECT OBA 2 CA8 CBB CONECT CBB 4 OBA CBC HAB HBB CONECT CBC 4 CBB OBD HAC HBC CONECT OBD 2 CBC CBE CONECT CBE 4 OBD CBF H1E H2E CONECT CBF 4 CBE OBG H1F H2F CONECT OBG 2 CBF CBH CONECT CBH 4 OBG CBI H1H H2H CONECT CBI 4 CBH OBJ H1I H2I CONECT OBJ 2 CBI CBK CONECT CBK 4 OBJ CBL H1K H2K CONECT CBL 4 CBK OBM H1L H2L CONECT OBM 2 CBL CBN CONECT CBN 4 OBM CBO H1N H2N CONECT CBO 4 CBN OBP H1O H2O CONECT OBP 2 CBO CBQ CONECT CBQ 4 OBP CBR H1Q H2Q CONECT CBR 4 CBQ OBS H1R H2R CONECT OBS 2 CBR CBT CONECT CBT 4 OBS CBU H1T H2T CONECT CBU 4 CBT OBV H1U H2U CONECT OBV 2 CBU CBW CONECT CBW 4 OBV CBX H1W H2W CONECT CBX 4 CBW OBY H1X H2X CONECT OBY 2 CBX CBZ CONECT CBZ 4 OBY CCA H1Z H2Z CONECT CCA 4 CBZ OCB H4A H5A CONECT OCB 2 CCA CCC CONECT CCC 4 OCB CCD HC4 HC5 CONECT CCD 4 CCC OCE H4D H5D CONECT OCE 2 CCD CCF CONECT CCF 4 OCE CCG H3F H4F CONECT CCG 4 CCF OCH H3G H4G CONECT OCH 2 CCG CCI CONECT CCI 4 OCH CCJ H3I H4I CONECT CCJ 4 CCI OCK H3J H4J CONECT OCK 2 CCJ CCL CONECT CCL 4 OCK CCM H3L H4L CONECT CCM 4 CCL OCN H3M H4M CONECT OCN 2 CCM CCO CONECT CCO 4 OCN CCP H3O H4O CONECT CCP 4 CCO OCQ H3P H4P CONECT OCQ 2 CCP CCR CONECT CCR 4 OCQ CCS H3R H4R CONECT CCS 4 CCR OCT H3S H4S CONECT OCT 2 CCS CCU CONECT CCU 4 OCT CCV H3U H4U CONECT CCV 4 CCU OCW H3V H4V CONECT OCW 2 CCV CCX CONECT CCX 4 OCW CCY H3X H3Y CONECT CCY 4 CCX OCZ HCY1 HCY2 CONECT OCZ 2 CCY CDA CONECT CDA 4 OCZ CDB H6A H6B CONECT CDB 4 CDA ODC HDA1 HDA2 CONECT ODC 2 CDB CDD CONECT CDD 4 ODC CDE HDB1 HDB2 CONECT CDE 4 CDD ODF HDC1 HDC2 CONECT ODF 2 CDE CDG CONECT CDG 4 ODF CDH HDD1 HDD2 CONECT CDH 4 CDG ODI HZH1 HZH2 CONECT ODI 2 CDH CDJ CONECT CDJ 4 ODI CDK HDE1 HDE2 CONECT CDK 4 CDJ ODL HDF1 HDF2 CONECT ODL 2 CDK CDM CONECT CDM 4 ODL CDN HDG1 HDG2 CONECT CDN 4 CDM ODO HDH1 HDH2 CONECT ODO 2 CDN CDP CONECT CDP 4 ODO CDQ HDI1 HDI2 CONECT CDQ 4 CDP ODR HDJ1 HDJ2 CONECT ODR 2 CDQ HDK1 CONECT HA1 1 CAA CONECT HA2 1 CAA CONECT HA3 1 CAA CONECT H1S 1 CAS CONECT H2S 1 CAS CONECT H3SA 1 CAS CONECT H1ZA 1 CAZ CONECT H2ZA 1 CAZ CONECT H3Z 1 CAZ CONECT H1UA 1 CAU CONECT H2UA 1 CAU CONECT H1B 1 CAB CONECT H2B 1 CAB CONECT H3B 1 CAB CONECT HB1 1 CBA CONECT HB2 1 CBA CONECT HB3 1 CBA CONECT H1XA 1 CAX CONECT H1Y 1 CAY CONECT H1C 1 CAC CONECT H1D 1 CAD CONECT H1G 1 CAG CONECT H2G 1 CAG CONECT H1 1 CAH CONECT H2 1 CAH CONECT H1J 1 CAJ CONECT H2J 1 CAJ CONECT HK 1 CAK CONECT H2KA 1 CAK CONECT H1M 1 CAM CONECT H2M 1 CAM CONECT H1NA 1 CAN CONECT H2NA 1 CAN CONECT H1P 1 CAP CONECT H2P 1 CAP CONECT H1QA 1 CAQ CONECT H2QA 1 CAQ CONECT H11 1 CA1 CONECT H12 1 CA1 CONECT H21 1 CA2 CONECT H22 1 CA2 CONECT H14 1 CA4 CONECT H24 1 CA4 CONECT H15 1 CA5 CONECT H25 1 CA5 CONECT H17 1 CA7 CONECT H27 1 CA7 CONECT H18 1 CA8 CONECT H28 1 CA8 CONECT HAB 1 CBB CONECT HBB 1 CBB CONECT HAC 1 CBC CONECT HBC 1 CBC CONECT H1E 1 CBE CONECT H2E 1 CBE CONECT H1F 1 CBF CONECT H2F 1 CBF CONECT H1H 1 CBH CONECT H2H 1 CBH CONECT H1I 1 CBI CONECT H2I 1 CBI CONECT H1K 1 CBK CONECT H2K 1 CBK CONECT H1L 1 CBL CONECT H2L 1 CBL CONECT H1N 1 CBN CONECT H2N 1 CBN CONECT H1O 1 CBO CONECT H2O 1 CBO CONECT H1Q 1 CBQ CONECT H2Q 1 CBQ CONECT H1R 1 CBR CONECT H2R 1 CBR CONECT H1T 1 CBT CONECT H2T 1 CBT CONECT H1U 1 CBU CONECT H2U 1 CBU CONECT H1W 1 CBW CONECT H2W 1 CBW CONECT H1X 1 CBX CONECT H2X 1 CBX CONECT H1Z 1 CBZ CONECT H2Z 1 CBZ CONECT H4A 1 CCA CONECT H5A 1 CCA CONECT HC4 1 CCC CONECT HC5 1 CCC CONECT H4D 1 CCD CONECT H5D 1 CCD CONECT H3F 1 CCF CONECT H4F 1 CCF CONECT H3G 1 CCG CONECT H4G 1 CCG CONECT H3I 1 CCI CONECT H4I 1 CCI CONECT H3J 1 CCJ CONECT H4J 1 CCJ CONECT H3L 1 CCL CONECT H4L 1 CCL CONECT H3M 1 CCM CONECT H4M 1 CCM CONECT H3O 1 CCO CONECT H4O 1 CCO CONECT H3P 1 CCP CONECT H4P 1 CCP CONECT H3R 1 CCR CONECT H4R 1 CCR CONECT H3S 1 CCS CONECT H4S 1 CCS CONECT H3U 1 CCU CONECT H4U 1 CCU CONECT H3V 1 CCV CONECT H4V 1 CCV CONECT H3X 1 CCX CONECT H3Y 1 CCX CONECT HCY1 1 CCY CONECT HCY2 1 CCY CONECT H6A 1 CDA CONECT H6B 1 CDA CONECT HDA1 1 CDB CONECT HDA2 1 CDB CONECT HDB1 1 CDD CONECT HDB2 1 CDD CONECT HDC1 1 CDE CONECT HDC2 1 CDE CONECT HDD1 1 CDG CONECT HDD2 1 CDG CONECT HZH1 1 CDH CONECT HZH2 1 CDH CONECT HDE1 1 CDJ CONECT HDE2 1 CDJ CONECT HDF1 1 CDK CONECT HDF2 1 CDK CONECT HDG1 1 CDM CONECT HDG2 1 CDM CONECT HDH1 1 CDN CONECT HDH2 1 CDN CONECT HDI1 1 CDP CONECT HDI2 1 CDP CONECT HDJ1 1 CDQ CONECT HDJ2 1 CDQ CONECT HDK1 1 ODR END HET DR6 247 HETSYN DR6 OCTYLPHENOXYPOLYETHOXYETHANOL, ALKYLPHENOL-HYDROXYPOLYO HETSYN 2 DR6 XYETHEYLENE, TRITON X-305, ANAPOE-305 HETNAM DR6 ALPHA-[4-(1,1,3,3 - TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDR HETNAM 2 DR6 OXY-POLY(OXY-1,2-ETHANEDIYL) FORMUL DR6 C74 H142 O31 RESIDUE DR7 103 CONECT CAA 4 OBI HAA1 HAA2 HAA3 CONECT OBI 2 CAA CBK CONECT CBK 3 OBI OAI N CONECT OAI 1 CBK CONECT N 3 CBK CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAE CG2 CG1 CONECT CAE 4 CB HAE1 HAE2 HAE3 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB HG11 HG12 HG13 CONECT C 3 CA O NBG CONECT O 1 C CONECT NBG 3 C CBT HBG CONECT CBT 4 NBG CBA CBS HBT CONECT CBA 4 CBT CBO HBA1 HBA2 CONECT CBO 3 CBA CAT CAU CONECT CAT 3 CBO CAP HAT CONECT CAP 3 CAT CAN HAP CONECT CAN 3 CAP CAQ HAN CONECT CAQ 3 CAN CAU HAQ CONECT CAU 3 CBO CAQ HAU CONECT CBS 4 CBT OAM CBC HBS CONECT OAM 2 CBS HAM CONECT CBC 4 CBS NBW HBC1 HBC2 CONECT NBW 3 CBC NBH CBB CONECT NBH 3 NBW CBN HBH CONECT CBN 3 NBH OAL CBV CONECT OAL 1 CBN CONECT CBV 4 CBN CBY NBF HBV CONECT CBY 4 CBV CAH CAF CAG CONECT CAH 4 CBY HAH1 HAH2 HAH3 CONECT CAF 4 CBY HAF1 HAF2 HAF3 CONECT CAG 4 CBY HAG1 HAG2 HAG3 CONECT NBF 3 CBV CBL HBF CONECT CBL 3 NBF OAJ OBJ CONECT OAJ 1 CBL CONECT OBJ 2 CBL CAB CONECT CAB 4 OBJ HAB1 HAB2 HAB3 CONECT CBB 4 NBW CBP HBB1 HBB2 CONECT CBP 3 CBB CAW CAX CONECT CAW 3 CBP CAY HAW CONECT CAY 3 CAW CBQ HAY CONECT CAX 3 CBP CAZ HAX CONECT CAZ 3 CAX CBQ HAZ CONECT CBQ 3 CAY CAZ CBR CONECT CBR 3 CBQ CAV NBD CONECT CAV 3 CBR CAR HAV CONECT CAR 3 CAV CAO HAR CONECT CAO 3 CAR CAS HAO CONECT CAS 3 CAO NBD HAS CONECT NBD 2 CBR CAS CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HN 1 N CONECT HA 1 CA CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HBG 1 NBG CONECT HBT 1 CBT CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAT 1 CAT CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAU 1 CAU CONECT HBS 1 CBS CONECT HAM 1 OAM CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBH 1 NBH CONECT HBV 1 CBV CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HBF 1 NBF CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAZ 1 CAZ CONECT HAV 1 CAV CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT HAS 1 CAS END HET DR7 103 HETSYN DR7 ATAZANAVIR; METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI-TER HETSYN 2 DR7 T-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-YLBENZYL HETSYN 3 DR7 )-13-OXA-3,7,8,11-TETRAAZATETRADEC-1-YL]CARBAMATE HETNAM DR7 (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4, HETNAM 2 DR7 11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]MET HETNAM 3 DR7 HYL]-2,5,6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL HETNAM 4 DR7 ESTER FORMUL DR7 C38 H52 N6 O7 RESIDUE DR8 23 CONECT CAJ 4 CAI HAJ1 HAJ2 HAJ3 CONECT CAI 2 CAJ CAH CONECT CAH 2 CAI CAG CONECT CAG 2 CAH CAF CONECT CAF 2 CAG CAE CONECT CAE 2 CAF CAD CONECT CAD 2 CAE NAC CONECT NAC 4 CAD CAK CAA CAB CONECT CAK 4 NAC HAK1 HAK2 HAK3 CONECT CAA 4 NAC HAA1 HAA2 HAA3 CONECT CAB 4 NAC HAB1 HAB2 HAB3 CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET DR8 23 HETNAM DR8 N,N,N-TRIMETHYLHEPTA-1,3,5-TRIYN-1-AMINIUM FORMUL DR8 C10 H12 N1 1+ RESIDUE DR9 126 CONECT CBX 4 CBV HBX1 HBX2 HBX3 CONECT CBV 4 CBX CBS HBV1 HBV2 CONECT CBS 4 CBV CBH HBS1 HBS2 CONECT CBH 4 CBS CAQ HBH1 HBH2 CONECT CAQ 4 CBH CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAO HAP1 HAP2 CONECT CAO 4 CAP CAN HAO1 HAO2 CONECT CAN 4 CAO CAM HAN1 HAN2 CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAI HAJ1 HAJ2 CONECT CAI 4 CAJ CAH HAI1 HAI2 CONECT CAH 4 CAI CAG HAH1 HAH2 CONECT CAG 4 CAH CAF HAG1 HAG2 CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT CAD 3 CAE OAA OAC CONECT OAA 1 CAD CONECT OAC 2 CAD CAB CONECT CAB 4 OAC CBE HAB1 HAB2 CONECT CBE 4 CAB CBK OBD HBE CONECT CBK 4 CBE OBL HBK1 HBK2 CONECT OBL 2 CBK PBM CONECT PBM 4 OBL OBU OBF OBN CONECT OBU 1 PBM CONECT OBF 2 PBM HBF CONECT OBN 2 PBM CBO CONECT CBO 4 OBN CBP HBO1 HBO2 CONECT CBP 4 CBO OBG CBQ HBP CONECT OBG 2 CBP HBG CONECT CBQ 4 CBP OBR HBQ1 HBQ2 CONECT OBR 2 CBQ HBR CONECT OBD 2 CBE CBC CONECT CBC 3 OBD OBJ CBB CONECT OBJ 1 CBC CONECT CBB 4 CBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAZ HBA1 HBA2 CONECT CAZ 4 CBA CAY HAZ1 HAZ2 CONECT CAY 4 CAZ CAX HAY1 HAY2 CONECT CAX 4 CAY CAW HAX1 HAX2 CONECT CAW 4 CAX CAV HAW1 HAW2 CONECT CAV 4 CAW CAU HAV1 HAV2 CONECT CAU 3 CAV CAT HAU CONECT CAT 3 CAU CAS HAT CONECT CAS 4 CAT CAR HAS1 HAS2 CONECT CAR 4 CAS CBI HAR1 HAR2 CONECT CBI 4 CAR CBT HBI1 HBI2 CONECT CBT 4 CBI CBW HBT1 HBT2 CONECT CBW 4 CBT CBY HBW1 HBW2 CONECT CBY 4 CBW HBY1 HBY2 HBY3 CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBX3 1 CBX CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBE 1 CBE CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBF 1 OBF CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP 1 CBP CONECT HBG 1 OBG CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBR 1 OBR CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBY3 1 CBY END HET DR9 126 HETSYN DR9 (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETSYN 2 DR9 ORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADE HETSYN 3 DR9 C-9-ENOATE HETNAM DR9 1-CIS-9-OCTADECANOYL-2-CIS-9-HEXADECANOYL PHOSPHATIDYL HETNAM 2 DR9 GLYCEROL FORMUL DR9 C40 H75 O10 P1 RESIDUE DRA 106 CONECT O4 2 C4 HO4 CONECT C4 3 O4 C3 C16 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C16 3 C4 C15 C5 CONECT C15 3 C16 C1 C12 CONECT C1 3 C2 C15 H1 CONECT C5 3 C16 O5 C17 CONECT O5 1 C5 CONECT C17 3 C5 C18 C6 CONECT C18 3 C17 C12 C11 CONECT C12 3 C15 C18 O12 CONECT O12 1 C12 CONECT C6 3 C17 O6 C20 CONECT O6 2 C6 HO6 CONECT C20 3 C6 C19 C7 CONECT C19 3 C20 C11 C10 CONECT C11 3 C18 C19 H11 CONECT C10 4 C19 O10 C9 H10 CONECT O10 2 C10 HO0 CONECT C9 4 C10 O9 C13 C8 CONECT O9 2 C9 HO9 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C20 C8 O7 H7 CONECT O7 2 C7 C1' CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' C7' C8' CONECT C7' 4 N3' H7'1 H7'2 H7'3 CONECT C8' 4 N3' H8'1 H8'2 H8'3 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C4' 4 C3' C5' O4' H4' CONECT O4' 2 C4' C31 CONECT C31 4 O4' C32 O11 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 O16 C35 H33 CONECT O16 2 C33 HO16 CONECT O11 2 C31 C34 CONECT C34 4 O11 C36 C35 H34 CONECT C36 4 C34 H361 H362 H363 CONECT C35 4 C33 C34 O13 H35 CONECT O13 2 C35 C37 CONECT C37 4 O13 O14 C38 H37 CONECT O14 2 C37 C39 CONECT C39 4 O14 C41 C42 H39 CONECT C41 4 C39 H411 H412 H413 CONECT C38 4 C37 C40 H381 H382 CONECT C40 4 C38 C42 H401 H402 CONECT C42 3 C39 C40 O15 CONECT O15 1 C42 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO0 1 O10 CONECT HO9 1 O9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H4' 1 C4' CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT HO16 1 O16 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 END HET DRA 106 HETNAM DRA 11-DEOXY-BETA-RHODOMYCIN FORMUL DRA C40 H51 N1 O14 RESIDUE DRB 116 CONECT N2 3 RU C3 C7 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 3 RU C8 C12 CONECT N14 3 RU C15 C19 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 H18 CONECT C19 3 N14 C18 C20 CONECT C20 3 C19 C21 N25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C39 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 N25 H24 CONECT N25 3 RU C20 C24 CONECT N26 3 RU C27 C31 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 H36 CONECT N37 3 RU C32 C36 CONECT C38 4 C17 H383 H382 H381 CONECT C39 4 C22 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 C45 H442 H441 CONECT C45 4 C44 C46 H452 H451 CONECT C46 4 C45 C48 H462 H461 CONECT O47 1 C48 CONECT C48 3 C46 O47 N49 CONECT N49 3 C48 C53 H49 CONECT C50 4 C51 C57 C58 H50 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 C59 H52 CONECT C53 4 N49 C52 C54 H53 CONECT C54 4 C53 C55 C58 H54 CONECT C55 4 C54 C56 H552 H551 CONECT C56 4 C55 C57 C59 H56 CONECT C57 4 C50 C56 H572 H571 CONECT C58 4 C50 C54 H582 H581 CONECT C59 4 C52 C56 H592 H591 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H383 1 C38 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H49 1 N49 CONECT H50 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H56 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H582 1 C58 CONECT H581 1 C58 CONECT H592 1 C59 CONECT H591 1 C59 END HET DRB 116 HETNAM DRB DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C HETNAM 2 DRB 9-ADAMANTANE RUTHENIUM (II) FORMUL DRB C50 H57 N7 O1 Ru1 2+ RESIDUE DRC 48 CONECT O24 2 C21 C23 CONECT C20 4 C21 N19 H201 H202 CONECT C21 4 O24 C20 H211 H212 CONECT C22 4 C23 N19 H221 H222 CONECT C23 4 O24 C22 H231 H232 CONECT N19 3 C20 C22 C18 CONECT C18 4 N19 C17 H181 H182 CONECT C17 4 C18 N16 H171 H172 CONECT N16 3 C17 C15 H16 CONECT C15 3 N16 O15 C4 CONECT O15 1 C15 CONECT N9 3 C9 HN91 HN92 CONECT C4 3 C15 C3 C12 CONECT C3 3 C4 C2 HC3 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C2 C11 HC1 CONECT C11 3 C1 C12 C9 CONECT C12 3 C4 C11 N10 CONECT C9 3 N9 C11 C13 CONECT C13 3 C9 C14 C8 CONECT C14 3 C13 N10 C5 CONECT N10 2 C12 C14 CONECT C8 3 C13 C7 HC8 CONECT C7 3 C8 C6 HC7 CONECT C6 3 C7 C5 HC6 CONECT C5 3 C14 C6 HC5 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 N16 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HC3 1 C3 CONECT HC2 1 C2 CONECT HC1 1 C1 CONECT HC8 1 C8 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HC5 1 C5 END HET DRC 48 HETNAM DRC 9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4-ACRIDINECARBOXAMID HETNAM 2 DRC E FORMUL DRC C20 H22 N4 O2 RESIDUE DRD 76 CONECT CAV 3 CAY CBA HAV CONECT CAY 3 CAV CAX HAY CONECT CAX 3 CAY CAW HAX CONECT CAW 3 CAX CAZ HAW CONECT CAZ 3 CAW CBA HAZ CONECT CBA 3 CAV CAZ CBB CONECT CBB 3 CBA OBO CBC CONECT OBO 1 CBB CONECT CBC 3 CBB CBH CBD CONECT CBH 3 CBC CBE HBH CONECT CBD 3 CBC CBG HBD CONECT CBG 3 CBD CBF HBG CONECT CBF 3 CBG CBK CBE CONECT CBK 3 CBF CBL CAE CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL CBN HBM1 HBM2 CONECT CBN 4 CBM HBN1 HBN2 HBN3 CONECT CBE 3 CBH CBF CBI CONECT CBI 3 CBE CBJ HBI CONECT CBJ 3 CBI CAE HBJ CONECT CAE 3 CBK CBJ OAD CONECT OAD 2 CAE CAC CONECT CAC 4 OAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAA 4 CAB NAT HAA1 HAA2 CONECT NAT 3 CAA CAU CAO CONECT CAU 3 NAT CAM HAU CONECT CAM 3 CAU CAN HAM CONECT CAN 3 CAM CAO CAS CONECT CAO 3 NAT CAN CAR CONECT CAR 3 CAO CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAS HAP CONECT CAS 3 CAN CAP OAF CONECT OAF 2 CAS CAG CONECT CAG 4 OAF CAL CAK CAH CONECT CAL 4 CAG HAL1 HAL2 HAL3 CONECT CAK 4 CAG HAK1 HAK2 HAK3 CONECT CAH 3 CAG OAJ OAI CONECT OAJ 2 CAH HAJ CONECT OAI 1 CAH CONECT HAJ 1 OAJ CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAU 1 CAU CONECT HAM 1 CAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBJ 1 CBJ CONECT HBI 1 CBI CONECT HBH 1 CBH CONECT HBD 1 CBD CONECT HBG 1 CBG CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBN3 1 CBN CONECT HAZ 1 CAZ CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAV 1 CAV CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAL3 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK END HET DRD 76 HETSYN DRD 2-{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1 HETSYN 2 DRD H-INDOL-4-YLOXY}-2-METHYLPROPIONIC ACID HETNAM DRD 2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H HETNAM 2 DRD -INDOL-4-YL)OXY]-2-METHYLPROPANOIC ACID FORMUL DRD C35 H35 N1 O5 RESIDUE DRE 44 CONECT NAA 3 CAB HAA1 HAA2 CONECT CAB 4 NAA CAC HAB1 HAB2 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF NAH HAG1 HAG2 CONECT NAH 3 CAG CAI HAH CONECT CAI 4 NAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM NAO HAN1 HAN2 CONECT NAO 3 CAN HAO1 HAO2 CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH 1 NAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 NAO CONECT HAO2 1 NAO END HET DRE 44 HETSYN DRE BIS(HEXAMETHYLENE)TRIAMINE HETNAM DRE N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE FORMUL DRE C12 H29 N3 RESIDUE DRF 56 CONECT O45 2 C44 H45 CONECT C44 3 O45 O55 C41 CONECT O55 1 C44 CONECT C41 4 C44 O46 C40 H41 CONECT O46 2 C41 C48 CONECT C48 4 O46 C49 H481 H482 CONECT C49 4 C48 H491 H492 H493 CONECT C40 4 C41 C33 H401 H402 CONECT C33 3 C40 C34 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C30 H35 CONECT C30 3 C35 O27 C31 CONECT O27 2 C30 C24 CONECT C24 4 O27 C23 H241 H242 CONECT C23 4 C24 N22 H231 H232 CONECT N22 3 C23 C11 C3 CONECT C11 3 N22 C16 C12 CONECT C16 3 C11 O21 C15 CONECT O21 2 C16 C4 CONECT C4 3 O21 C3 C5 CONECT C3 3 N22 C4 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C31 3 C30 C32 H31 CONECT C32 3 C33 C31 H32 CONECT H45 1 O45 CONECT H41 1 C41 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H31 1 C31 CONECT H32 1 C32 END HET DRF 56 HETSYN DRF RAGAGLITAZAR HETNAM DRF (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHEN HETNAM 2 DRF YL}PROPANOIC ACID FORMUL DRF C25 H25 N1 O5 RESIDUE DRG 26 CONECT C4 3 C14 C3 HC4 CONECT C14 3 C4 C5 C13 CONECT C5 4 C14 C6 HC51 HC52 CONECT C6 4 C5 C11 HC61 HC62 CONECT C11 3 C6 C7 C12 CONECT C7 3 C11 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C12 H10C CONECT C12 3 C11 C10 C13 CONECT C13 3 C14 C12 N1 CONECT N1 2 C13 N2 CONECT N2 2 N1 C3 CONECT C3 3 C4 N2 N3 CONECT N3 3 C3 HN31 HN32 CONECT HC4 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10C 1 C10 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET DRG 26 HETNAM DRG 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE FORMUL DRG C12 H11 N3 RESIDUE DRH 69 CONECT CAB 4 CAO HAB1 HAB2 HAB3 CONECT CAO 4 CAB CBG HAO1 HAO2 CONECT CBG 4 CAO CAZ CAC OAX CONECT CAZ 3 CBG OAE OAD CONECT OAE 2 CAZ HOAE CONECT OAD 1 CAZ CONECT CAC 4 CBG HAC1 HAC2 HAC3 CONECT OAX 2 CBG CBB CONECT CBB 3 OAX CAK CAJ CONECT CAK 3 CBB CAI HAK CONECT CAI 3 CAK CBA HAI CONECT CAJ 3 CBB CAH HAJ CONECT CAH 3 CAJ CBA HAH CONECT CBA 3 CAI CAH CAT CONECT CAT 4 CBA CAV HAT1 HAT2 CONECT CAV 4 CAT NBF HAV1 HAV2 CONECT NBF 3 CAV CAU CBC CONECT CAU 4 NBF CAS HAU1 HAU2 CONECT CAS 4 CAU CAR HAS1 HAS2 CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAN HAP1 HAP2 CONECT CAN 4 CAP CAA HAN1 HAN2 CONECT CAA 4 CAN HAA1 HAA2 HAA3 CONECT CBC 3 NBF OAY NAW CONECT OAY 2 CBC CBE CONECT CBE 3 OAY CAM CBD CONECT CAM 3 CBE CAG HAM CONECT CAG 3 CAM CAF HAG CONECT CAF 3 CAG CAL HAF CONECT CAL 3 CAF CBD HAL CONECT CBD 3 CBE CAL NAW CONECT NAW 2 CBC CBD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HOAE 1 OAE CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAL 1 CAL END HET DRH 69 HETNAM DRH (2S)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PH HETNAM 2 DRH ENOXY)-2-METHYLBUTANOIC ACID FORMUL DRH C27 H36 N2 O4 RESIDUE DRI 25 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C5 4 C4 O5 C6 H5 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 CME CONECT CME 4 O4 H41 H42 H43 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H41 1 CME CONECT H42 1 CME CONECT H43 1 CME CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET DRI 25 HETSYN DRI 4-O-METHYL-2,6-DIDEOXY-BETA-D-MANNOSE HETNAM DRI 4-O-METHYL-2,6-DIDEOXY-BETA-D-GLUCOSE FORMUL DRI C7 H14 O4 RESIDUE DRJ 69 CONECT CAB 4 CAO HAB1 HAB2 HAB3 CONECT CAO 4 CAB CBG HAO1 HAO2 CONECT CBG 4 CAO CAZ CAC OAX CONECT CAZ 3 CBG OAE OAD CONECT OAE 2 CAZ HOAE CONECT OAD 1 CAZ CONECT CAC 4 CBG HAC1 HAC2 HAC3 CONECT OAX 2 CBG CBB CONECT CBB 3 OAX CAK CAJ CONECT CAK 3 CBB CAI HAK CONECT CAI 3 CAK CBA HAI CONECT CAJ 3 CBB CAH HAJ CONECT CAH 3 CAJ CBA HAH CONECT CBA 3 CAI CAH CAT CONECT CAT 4 CBA CAV HAT1 HAT2 CONECT CAV 4 CAT NBF HAV1 HAV2 CONECT NBF 3 CAV CAU CBC CONECT CAU 4 NBF CAS HAU1 HAU2 CONECT CAS 4 CAU CAR HAS1 HAS2 CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAN HAP1 HAP2 CONECT CAN 4 CAP CAA HAN1 HAN2 CONECT CAA 4 CAN HAA1 HAA2 HAA3 CONECT CBC 3 NBF OAY NAW CONECT OAY 2 CBC CBE CONECT CBE 3 OAY CAM CBD CONECT CAM 3 CBE CAG HAM CONECT CAG 3 CAM CAF HAG CONECT CAF 3 CAG CAL HAF CONECT CAL 3 CAF CBD HAL CONECT CBD 3 CBE CAL NAW CONECT NAW 2 CBC CBD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HOAE 1 OAE CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAL 1 CAL END HET DRJ 69 HETNAM DRJ (2R)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PH HETNAM 2 DRJ ENOXY)-2-METHYLBUTANOIC ACID FORMUL DRJ C27 H36 N2 O4 RESIDUE DRK 46 CONECT OAA 1 CAS CONECT CAS 3 OAA NAP CAV CONECT NAP 2 CAS CAW CONECT CAW 3 NAP CAH CAZ CONECT CAH 3 CAW CAE HAH CONECT CAE 3 CAH CAG HAE CONECT CAG 3 CAE CAK HAG CONECT CAK 3 CAG CAZ HAK CONECT CAZ 3 CAW CAK CAV CONECT CAV 3 CAS CAZ CAT CONECT CAT 3 CAV NAQ CAU CONECT NAQ 3 CAT CAX HNAQ CONECT CAX 3 NAQ CAI CAY CONECT CAI 3 CAX CAD HAI CONECT CAD 3 CAI CAF HAD CONECT CAF 3 CAD CAJ HAF CONECT CAJ 3 CAF CAY HAJ CONECT CAY 3 CAX CAJ CAU CONECT CAU 3 CAT CAY NAO CONECT NAO 3 CAU OAR HNAO CONECT OAR 2 NAO CAM CONECT CAM 4 OAR CAN HAM HAMA CONECT CAN 4 CAM CBA HAN HANA CONECT CBA 4 CAN OAC CAL HBA CONECT OAC 2 CBA HOAC CONECT CAL 4 CBA OAB HAL HALA CONECT OAB 2 CAL HOAB CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HNAO 1 NAO CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HBA 1 CBA CONECT HOAC 1 OAC CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HOAB 1 OAB CONECT HNAQ 1 NAQ END HET DRK 46 HETSYN DRK Indirubin_E804 HETNAM DRK 3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-bii HETNAM 2 DRK ndol-2'-one FORMUL DRK C20 H19 N3 O4 RESIDUE DRL 22 CONECT C1A 4 C1I H1A H1AA H1AB CONECT C1I 3 C1A N1G N1F CONECT N1G 2 C1I C1J CONECT C1J 3 N1G C1D C1K CONECT C1D 4 C1J C1C H1D H1DA CONECT C1C 4 C1D S1H H1C H1CA CONECT S1H 2 C1C C1E CONECT C1E 4 S1H C1K H1E H1EA CONECT C1K 3 C1J C1E C1L CONECT C1L 3 C1K O1B N1F CONECT O1B 1 C1L CONECT N1F 3 C1I C1L HN1F CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1E 1 C1E CONECT H1EA 1 C1E CONECT HN1F 1 N1F END HET DRL 22 HETNAM DRL 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimid HETNAM 2 DRL in-4-one FORMUL DRL C8 H10 N2 O1 S1 RESIDUE DRM 34 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP1 OP3 C6' CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT C6' 4 P O5' H6'1 H6'2 CONECT O5' 2 C6' C5' CONECT C5' 4 O5' C4' C1' H5' CONECT C4' 4 C5' C3' H4'1 H4'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C5' C2' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 N3 END HET DRM 34 HETSYN DRM 1-TRANS-(2-PHOSPHONOMETHOXYCYCLOPENTYL)URACIL, PMCP-U HETNAM DRM {[(1R,2S)-2-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)CY HETNAM 2 DRM CLOPENTYL]OXY}METHYLPHOSPHONIC ACID FORMUL DRM C10 H15 N2 O6 P1 RESIDUE DRN 56 CONECT CBD 3 NBC SAT NAB CONECT NBC 2 CBD HBC CONECT CBF 4 CBE CA0 HBF1 HBF2 CONECT CBE 4 CBF SAT HBE1 HBE2 CONECT CAY 4 NAH HAY1 HAY2 HAY3 CONECT NAH 3 CAY CAW CAE CONECT CAW 3 NAH CAG HAW CONECT CAE 3 NAH CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 CAW CAD CAI CONECT CAI 3 CAG CAT CAJ CONECT CAT 3 CAI OAZ NAU CONECT OAZ 1 CAT CONECT NAU 3 CAT CAV HAU CONECT CAV 3 NAU OAX CAJ CONECT OAX 1 CAV CONECT CAJ 3 CAI CAV CAK CONECT CAK 3 CAJ CAM CAL CONECT CAM 3 CAK CAP CAN CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAM CAS NAO CONECT NAO 3 CAN CAL CA0 CONECT CAL 3 CAK NAO HAL CONECT CA0 4 CBF NAO HA01 HA02 CONECT SAT 2 CBD CBE CONECT NAB 3 CBD HAB1 HAB2 CONECT HBC 1 NBC CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HA01 1 CA0 CONECT HA02 1 CA0 CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HAW 1 CAW CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAU 1 NAU CONECT HAL 1 CAL CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS END HET DRN 56 HETNAM DRN BISINDOLYLMALEIMIDE IX FORMUL DRN C25 H23 N5 O2 S1 RESIDUE DRO 72 CONECT CBF 3 CBG CBE HBF CONECT CBG 3 CBF CBH HBG CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBH CBJ HBI CONECT CBJ 3 CBI CBE HBJ CONECT CBE 3 CBF CBJ NBB CONECT NBB 3 CBE CBD CBA CONECT CBD 3 NBB CBK CBO CONECT CBK 3 CBD CBL HBK CONECT CBL 3 CBK CBM HBL CONECT CBM 3 CBL CBN HBM CONECT CBN 3 CBM CBO HBN CONECT CBO 3 CBD CBN HBO CONECT CBA 3 NBB OBC CAH CONECT OBC 1 CBA CONECT CAH 3 CBA NAG CAI CONECT NAG 2 CAH NAF CONECT CAI 3 CAH CL1 CAJ CONECT CL1 1 CAI CONECT CAJ 3 CAI CAK NAF CONECT CAK 4 CAJ HAK1 HAK2 HAK3 CONECT NAF 3 NAG CAJ CAE CONECT CAE 3 NAF CAA CAD CONECT CAA 3 CAE CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAY HAC CONECT CAY 3 CAC CAD HAY CONECT CAD 3 CAE CAY CAL CONECT CAL 3 CAD OAN NAM CONECT OAN 1 CAL CONECT NAM 3 CAL CAQ CAO CONECT CAQ 4 NAM CAR HAQ1 HAQ2 CONECT CAR 3 CAQ CAW CAS CONECT CAW 3 CAR CAV HAW CONECT CAV 3 CAW CAU HAV CONECT CAU 3 CAV CAT HAU CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAR CAT CAP CONECT CAP 4 CAS CAO HAP1 HAP2 CONECT CAO 4 NAM CAP CAX HAO CONECT CAX 4 CAO NAZ HAX1 HAX2 CONECT NAZ 3 CAX HAZ1 HAZ2 CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBO 1 CBO CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAY 1 CAY CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO 1 CAO CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAZ1 1 NAZ CONECT HAZ2 1 NAZ END HET DRO 72 HETNAM DRO 1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H HETNAM 2 DRO )-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H HETNAM 3 DRO -pyrazole-3-carboxamide FORMUL DRO C34 H30 Cl1 N5 O2 RESIDUE DRP 32 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT HOP3 1 O3P END HET DRP 32 HETNAM DRP 2-DEOXYRIBOFURANOSYL-PYRIDINE-5'-MONOPHOSPHATE FORMUL DRP C10 H14 N1 O6 P1 RESIDUE DRQ 54 CONECT CAX 4 CAW HAX1 HAX2 HAX3 CONECT CAW 4 CAX CAV HAW1 HAW2 CONECT CAV 3 CAW CAU HAV CONECT CAU 3 CAV CAC HAU CONECT CAC 3 CAU CAD CAA CONECT CAD 3 CAC CAT HAD CONECT CAT 3 CAD CAS CAF CONECT CAS 4 CAT CAR CAI HAS CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAO HAQ1 HAQ2 CONECT CAO 4 CAQ CAP CAM CAJ CONECT CAP 4 CAO HAP1 HAP2 HAP3 CONECT CAM 4 CAO OAN CAL HAM CONECT OAN 2 CAM HOAN CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAO CAK CAI HAJ CONECT CAI 4 CAS CAJ CAH HAI CONECT CAH 4 CAI CAG HAH1 HAH2 CONECT CAG 4 CAH CAF HAG1 HAG2 CONECT CAF 3 CAT CAG CAE CONECT CAE 3 CAF CAA HAE CONECT CAA 3 CAC CAE OAB CONECT OAB 2 CAA HOAB CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV 1 CAV CONECT HAU 1 CAU CONECT HAD 1 CAD CONECT HAS 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAP3 1 CAP CONECT HAM 1 CAM CONECT HOAN 1 OAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAE 1 CAE CONECT HOAB 1 OAB END HET DRQ 54 HETNAM DRQ (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3, HETNAM 2 DRQ 5(10)-TRIENE-3,17-DIOL FORMUL DRQ C22 H30 O2 RESIDUE DRR 100 CONECT CBR 4 CBQ HBR HBRA HBRB CONECT CBQ 4 CBR CBO HBQ HBQA CONECT CBO 4 CBQ CBP CBN HBO CONECT CBP 4 CBO HBP HBPA HBPB CONECT CBN 4 CBO NBM CBS HBN CONECT NBM 3 CBN CBK HNBM CONECT CBK 3 NBM OBL CBA CONECT OBL 1 CBK CONECT CBS 3 CBN OBT NBU CONECT OBT 1 CBS CONECT NBU 3 CBS CBV HNBU CONECT CBV 4 NBU CBW HBV HBVA CONECT CBW 4 CBV CBJ HBW HBWA CONECT CBJ 4 CBW OBI HBJ HBJA CONECT OBI 2 CBJ CBH CONECT CBH 3 OBI CBG CBE CONECT CBG 3 CBH CBF HBG CONECT CBF 3 CBG CBC HBF CONECT CBE 3 CBH CBD HBE CONECT CBD 3 CBE CBC HBD CONECT CBC 3 CBF CBD CBB CONECT CBB 4 CBC CBA HBB HBBA CONECT CBA 4 CBK CBB NAZ HBA CONECT NAZ 3 CBA CAX HNAZ CONECT CAX 3 NAZ OAY CAN CONECT OAY 1 CAX CONECT CAN 4 CAX CAO NAM HAN CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 3 CAO CAR CAQ CONECT CAR 3 CAP CAT HAR CONECT CAT 3 CAR CAU HAT CONECT CAQ 3 CAP CAS HAQ CONECT CAS 3 CAQ CAU HAS CONECT CAU 3 CAT CAS OAV CONECT OAV 2 CAU CAW CONECT CAW 4 OAV CAC HAW HAWA CONECT CAC 4 CAW CAB HAC HACA CONECT CAB 4 CAC CAA HAB HABA CONECT CAA 4 CAB CAD HAA HAAA CONECT CAD 3 CAA OAE N CONECT OAE 1 CAD CONECT N 3 CAD CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT C 3 CA O NAM CONECT O 1 C CONECT NAM 3 CAN C HNAM CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBRB 1 CBR CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBPB 1 CBP CONECT HBN 1 CBN CONECT HNBM 1 NBM CONECT HNBU 1 NBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBG 1 CBG CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBD 1 CBD CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBA 1 CBA CONECT HNAZ 1 NAZ CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HNAM 1 NAM END HET DRR 100 HETNAM DRR (9S,12S)-9-(1-methylethyl)-N-[(8S,11S)-8-[(1S)-1-methyl HETNAM 2 DRR propyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptad HETNAM 3 DRR eca-1(15),13,16-trien-11-yl]-7,10-dioxo-2-oxa-8,11-diaz HETNAM 4 DRR abicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxam HETNAM 5 DRR ide FORMUL DRR C37 H51 N5 O7 RESIDUE DRS 52 CONECT CAA 4 CAX HAA HAAA HAAB CONECT CAX 4 CAA CAB CAZ HAX CONECT CAB 4 CAX HAB HABA HABB CONECT CAZ 4 CAX CAU NAP HAZ CONECT CAU 3 CAZ OAE N CONECT OAE 1 CAU CONECT N 3 CAU CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE2 CE1 OH CONECT OH 2 CZ CAM CONECT CAM 4 OH CAK HAM HAMA CONECT CAK 4 CAM CAL HAK HAKA CONECT CAL 4 CAK CAN HAL HALA CONECT CAN 4 CAL CAS HAN HANA CONECT CAS 3 CAN OAC NAP CONECT OAC 1 CAS CONECT NAP 3 CAZ CAS HNAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAX 1 CAX CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAZ 1 CAZ CONECT HN 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB 1 CB CONECT HBA 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAP 1 NAP END HET DRS 52 HETNAM DRS (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazab HETNAM 2 DRS icyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic HETNAM 3 DRS acid FORMUL DRS C19 H26 N2 O5 RESIDUE DRT 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET DRT 36 HETNAM DRT 2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE FORMUL DRT C10 H15 N2 O8 P1 RESIDUE DRU 49 CONECT N2 3 RU C3 C7 CONECT C3 3 N2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C7 H4 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C11 N13 H8 CONECT N13 3 RU C8 C12 CONECT N26 3 RU C27 C31 CONECT C27 3 N26 C28 H9 CONECT C28 3 C27 C29 H10 CONECT C29 3 C28 C30 H11 CONECT C30 3 C29 C31 H12 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 H13 CONECT C34 3 C33 C35 H14 CONECT C35 3 C34 C36 H15 CONECT C36 3 C35 N37 H16 CONECT N37 3 RU C32 C36 CONECT CG 3 CD2 ND1 H17 CONECT CD2 3 CG NE2 H18 CONECT ND1 3 RU CG CE1 CONECT CE1 3 ND1 NE2 H19 CONECT NE2 2 CD2 CE1 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C27 CONECT H10 1 C28 CONECT H11 1 C29 CONECT H12 1 C30 CONECT H13 1 C33 CONECT H14 1 C34 CONECT H15 1 C35 CONECT H16 1 C36 CONECT H17 1 CG CONECT H18 1 CD2 CONECT H19 1 CE1 END HET DRU 49 HETNAM DRU DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II) FORMUL DRU C23 H19 N6 Ru1 2+ RESIDUE DRV 44 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT N 3 CA HN HNA CONECT CA 4 N C HA HAA CONECT C 3 CA O NAO CONECT O 1 C CONECT NAO 3 C SBA HNAO CONECT SBA 4 NAO OAD OAE O5' CONECT OAD 1 SBA CONECT OAE 1 SBA CONECT O5' 2 SBA C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN6 HN6A CONECT H8 1 C8 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HAA 1 CA CONECT HNAO 1 NAO CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET DRV 44 HETNAM DRV [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 DRV etrahydrofuran-2-yl]methyl (aminoacetyl)sulfamate FORMUL DRV C12 H17 N7 O7 S1 RESIDUE DRW 53 CONECT CAA 4 CAT HAA HAAA HAAB CONECT CAB 4 CAU HAB HABA HABB CONECT NAC 3 SBA HNAC HNAA CONECT OAD 1 CAJ CONECT OAE 2 CAR HOAE CONECT OAF 1 SBA CONECT OAG 1 SBA CONECT OAH 1 CAR CONECT OAI 2 CAT HOAI CONECT CAJ 3 OAD CAX HAJ CONECT CAK 4 NAO CAW HAK HAKA CONECT CAL 4 NAP CAV HAL HALA CONECT CAM 4 CAV CAW HAM HAMA CONECT NAN 2 CAS CAY CONECT NAO 3 CAK CAV HNAO CONECT NAP 3 CAL SBA HNAP CONECT SAQ 2 CAW CAZ CONECT CAR 3 OAE OAH CAS CONECT CAS 3 NAN CAR CAZ CONECT CAT 4 CAA OAI CAX HAT CONECT CAU 4 CAB CAY CAZ HAU CONECT CAV 4 CAL CAM NAO HAV CONECT CAW 4 CAK CAM SAQ HAW CONECT CAX 4 CAJ CAT CAY HAX CONECT CAY 4 NAN CAU CAX HAY CONECT CAZ 4 SAQ CAS CAU HAZ CONECT SBA 4 NAC OAF OAG NAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HOAE 1 OAE CONECT HOAI 1 OAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAO 1 NAO CONECT HNAP 1 NAP CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ END HET DRW 53 HETSYN DRW Doripenem(open form) HETNAM DRW (2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-meth HETNAM 2 DRW yl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-y HETNAM 3 DRW l}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid FORMUL DRW C15 H26 N4 O6 S2 RESIDUE DRX 43 CONECT CAO 3 CAP CAZ CAN CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CLR CBB CONECT CLR 1 CAQ CONECT CBB 3 CAQ CBA HBB CONECT CBA 3 CBB CAZ HBA CONECT CAZ 3 CAO CBA SBC CONECT SBC 2 CAZ CAY CONECT CAY 3 SBC CAN HAY CONECT CAN 3 CAO CAY CAM CONECT CAM 4 CAN PAD CAL HAM CONECT PAD 4 CAM OAB OAE OAC CONECT OAB 2 PAD HOAB CONECT OAE 1 PAD CONECT OAC 2 PAD HOAC CONECT CAL 3 CAM OAX NAK CONECT OAX 1 CAL CONECT NAK 3 CAL CAW HNAK CONECT CAW 3 NAK CAV CAJ CONECT CAV 3 CAW CAU HAV CONECT CAU 3 CAV CAT CAH CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAT CAF HAS CONECT CAF 3 CAS CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAU CAG CAI CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAW CAI HAJ CONECT HAP 1 CAP CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAY 1 CAY CONECT HAM 1 CAM CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HNAK 1 NAK CONECT HAV 1 CAV CONECT HAT 1 CAT CONECT HAS 1 CAS CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET DRX 43 HETNAM DRX [(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO HETNAM 2 DRX )-2-OXOETHYL]PHOSPHONIC ACID FORMUL DRX C20 H15 Cl1 N1 O4 P1 S1 RESIDUE DRY 70 CONECT CAO 3 CAR CAT HAO CONECT CAR 3 CAO CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAS HAP CONECT CAS 3 CAP CAT HAS CONECT CAT 3 CAO CAS CAU CONECT CAU 3 CAT OBH CAV CONECT OBH 1 CAU CONECT CAV 3 CAU CBA CAW CONECT CBA 3 CAV CAX HBA CONECT CAW 3 CAV CAZ HAW CONECT CAZ 3 CAW CAY HAZ CONECT CAY 3 CAZ CBD CAX CONECT CBD 3 CAY CBE CAE CONECT CBE 4 CBD CBF HBE1 HBE2 CONECT CBF 4 CBE CBG HBF1 HBF2 CONECT CBG 4 CBF HBG1 HBG2 HBG3 CONECT CAX 3 CBA CAY CBB CONECT CBB 3 CAX CBC HBB CONECT CBC 3 CBB CAE HBC CONECT CAE 3 CBD CBC OAD CONECT OAD 2 CAE CAC CONECT CAC 4 OAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAA 4 CAB NAM HAA1 HAA2 CONECT NAM 3 CAA CAN CAH CONECT CAN 3 NAM CAF HAN CONECT CAF 3 CAN CAG HAF CONECT CAG 3 CAF CAL CAH CONECT CAL 3 CAG CAI HAL CONECT CAH 3 NAM CAG CAK CONECT CAK 3 CAH CAJ HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAL CAJ OBI CONECT OBI 2 CAI CBJ CONECT CBJ 4 OBI CBK HBJ1 HBJ2 CONECT CBK 3 CBJ OBM OBL CONECT OBM 2 CBK HBM CONECT OBL 1 CBK CONECT HBM 1 OBM CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC 1 CBC CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAW 1 CAW CONECT HAZ 1 CAZ CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBG3 1 CBG CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAO 1 CAO END HET DRY 70 HETSYN DRY {1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H- HETSYN 2 DRY INDOL-5-YLOXY}-ACETIC ACID HETNAM DRY [(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-I HETNAM 2 DRY NDOL-5-YL)OXY]ACETIC ACID FORMUL DRY C33 H31 N1 O5 RESIDUE DRZ 24 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4'O CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 3 C2' O1 H1' CONECT O1 1 C1' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H4'O 1 O4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HO3' 1 O3' END HET DRZ 24 HETNAM DRZ 3',4'-DIHYDROXY-PENTANAL-5'-PHOSPHATE FORMUL DRZ C5 H11 O7 P1 RESIDUE DS0 18 CONECT O11 2 P8 H11 CONECT P8 4 O11 O9 O10 O7 CONECT O9 1 P8 CONECT O10 2 P8 H10 CONECT O7 2 P8 C3 CONECT C3 3 O7 N2 C4 CONECT N2 2 C3 O1 CONECT O1 2 N2 C5 CONECT C5 4 O1 C4 H51C H52C CONECT C4 4 C3 C5 N6 H4 CONECT N6 3 C4 H61N H62N CONECT H11 1 O11 CONECT H10 1 O10 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61N 1 N6 CONECT H62N 1 N6 END HET DS0 18 HETNAM DS0 [(4R)-4-azanyl-4,5-dihydro-1,2-oxazol-3-yl] dihydrogen HETNAM 2 DS0 phosphate FORMUL DS0 C3 H7 N2 O5 P1 RESIDUE DS2 70 CONECT C1 3 C2 C6 O62 CONECT O1 2 C64 HO1 CONECT C2 3 C1 C3 C34 CONECT O2 1 C64 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 C4 C11 C12 C13 CONECT C11 3 C10 C26 C30 CONECT C12 4 C10 C20 H12 H12A CONECT C13 4 C10 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C20 4 C12 H20 H20A H20B CONECT C26 3 C11 C27 H26 CONECT C27 3 C26 C28 C38 CONECT C28 3 C27 C29 O42 CONECT C29 3 C28 C30 H29 CONECT C30 3 C11 C29 H30 CONECT C34 4 C2 H34 H34A H34B CONECT C38 4 C27 H38 H38A H38B CONECT O42 2 C28 C43 CONECT C43 4 O42 C44 H43 H43A CONECT C44 4 C43 O47 C48 H44 CONECT O47 2 C44 HO47 CONECT C48 4 C44 C50 C54 C58 CONECT C50 4 C48 H50 H50A H50B CONECT C54 4 C48 H54 H54A H54B CONECT C58 4 C48 H58 H58A H58B CONECT O62 2 C1 C63 CONECT C63 4 O62 C64 H63 H63A CONECT C64 3 O1 O2 C63 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT HO47 1 O47 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H50B 1 C50 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 CONECT H63 1 C63 CONECT H63A 1 C63 END HET DS2 70 HETNAM DS2 {4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-meth HETNAM 2 DS2 ylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid FORMUL DS2 C27 H38 O5 RESIDUE DS3 79 CONECT C1 3 C2 C6 O62 CONECT O1 1 C67 CONECT C2 3 C1 C3 C34 CONECT O2 2 C67 HO2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 C4 C11 C12 C13 CONECT C11 3 C10 C26 C30 CONECT C12 4 C10 C20 H12 H12A CONECT C13 4 C10 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C20 4 C12 H20 H20A H20B CONECT C26 3 C11 C27 H26 CONECT C27 3 C26 C28 C38 CONECT C28 3 C27 C29 O42 CONECT C29 3 C28 C30 H29 CONECT C30 3 C11 C29 H30 CONECT C34 4 C2 H34 H34A H34B CONECT C38 4 C27 H38 H38A H38B CONECT O42 2 C28 C43 CONECT C43 4 O42 C44 H43 H43A CONECT C44 4 C43 O47 C48 H44 CONECT O47 2 C44 HO47 CONECT C48 4 C44 C50 C54 C58 CONECT C50 4 C48 H50 H50A H50B CONECT C54 4 C48 H54 H54A H54B CONECT C58 4 C48 H58 H58A H58B CONECT O62 2 C1 C63 CONECT C63 4 O62 C64 H63 H63A CONECT C64 4 C63 C65 H64 H64A CONECT C65 4 C64 C66 H65 H65A CONECT C66 4 C65 C67 H66 H66A CONECT C67 3 O1 O2 C66 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT HO47 1 O47 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H50B 1 C50 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT H66 1 C66 CONECT H66A 1 C66 END HET DS3 79 HETNAM DS3 5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-me HETNAM 2 DS3 thylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid FORMUL DS3 C30 H44 O5 RESIDUE DS4 73 CONECT C1 3 C2 C6 C51 CONECT C2 3 C1 C3 C34 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C10 4 C4 C11 C12 C13 CONECT C11 3 C10 C26 C30 CONECT C12 4 C10 C20 H4 H5 CONECT C13 4 C10 C14 H6 H7 CONECT C14 4 C13 H8 H9 H10 CONECT C20 4 C12 H11 H12 H13 CONECT C26 3 C11 C27 H14 CONECT C27 3 C26 C28 C9 CONECT C28 3 C27 C29 C8 CONECT C29 3 C28 C30 H15 CONECT C30 3 C11 C29 H16 CONECT C34 4 C2 H17 H18 H19 CONECT C9 4 C27 H20 H21 H22 CONECT C8 3 C28 C43 H23 CONECT C43 3 C8 C44 H24 CONECT C44 4 C43 O47 C7 C15 CONECT O47 2 C44 H25 CONECT C7 4 C44 F5 F6 F4 CONECT F5 1 C7 CONECT C15 4 C44 F2 F3 F1 CONECT F2 1 C15 CONECT F3 1 C15 CONECT F1 1 C15 CONECT F6 1 C7 CONECT F4 1 C7 CONECT C50 3 C51 C55 H26 CONECT C51 3 C1 C50 C52 CONECT C52 3 C51 C53 H27 CONECT C53 3 C52 C54 F60 CONECT C54 3 C53 C55 C56 CONECT C55 3 C50 C54 H28 CONECT C56 4 C54 C57 H29 H30 CONECT C57 3 C56 O58 O59 CONECT O58 1 C57 CONECT O59 2 C57 H31 CONECT F60 1 C53 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C26 CONECT H15 1 C29 CONECT H16 1 C30 CONECT H17 1 C34 CONECT H18 1 C34 CONECT H19 1 C34 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C9 CONECT H23 1 C8 CONECT H24 1 C43 CONECT H25 1 O47 CONECT H26 1 C50 CONECT H27 1 C52 CONECT H28 1 C55 CONECT H29 1 C56 CONECT H30 1 C56 CONECT H31 1 O59 END HET DS4 73 HETNAM DS4 [3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifl HETNAM 2 DS4 uoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl} HETNAM 3 DS4 pentan-3-yl)biphenyl-4-yl]acetic acid FORMUL DS4 C32 H31 F7 O3 RESIDUE DS5 72 CONECT C1 3 C2 O2 C6 CONECT O1 2 C15 H1 CONECT C2 3 C1 C3 C24 CONECT O2 2 C1 C25 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT C7 4 C4 C8 C20 C22 CONECT C8 3 C7 C9 C19 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 C12 CONECT C11 4 C10 H6 H7 H8 CONECT C12 3 C10 C13 C18 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 4 O1 C14 C16 C17 CONECT C16 4 C15 F1 F2 F3 CONECT C17 4 C15 F4 F5 F6 CONECT C18 3 C12 C19 H9 CONECT C20 4 C7 C21 H10 H11 CONECT C26 4 C27 C25 O3 H12 CONECT C27 4 C26 C28 H13 H14 CONECT C28 4 C27 C29 H15 H16 CONECT C29 3 C28 O5 O4 CONECT C22 4 C7 C23 H17 H18 CONECT C21 4 C20 H19 H20 H21 CONECT C23 4 C22 H22 H23 H24 CONECT C19 3 C8 C18 H25 CONECT C24 4 C2 H26 H27 H28 CONECT C25 4 O2 C26 H29 H30 CONECT F1 1 C16 CONECT F2 1 C16 CONECT F3 1 C16 CONECT F4 1 C17 CONECT F5 1 C17 CONECT F6 1 C17 CONECT O3 2 C26 H31 CONECT O5 1 C29 CONECT O4 2 C29 H32 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C18 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C19 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C24 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 O3 CONECT H32 1 O4 END HET DS5 72 HETNAM DS5 (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trif HETNAM 2 DS5 luoro-3-hydroxy-3-(trifluoromethyl)but-1-yn-1-yl]phenyl HETNAM 3 DS5 }pentan-3-yl)phenoxy]pentanoic acid FORMUL DS5 C29 H32 F6 O5 RESIDUE DS6 82 CONECT C1 3 C2 C6 O62 CONECT O1 2 C64 HO1 CONECT C2 3 C1 C3 H2 CONECT O2 1 C16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C34 CONECT C7 4 C28 C43 H7 H7A CONECT C8 4 C48 H8 H8A H8B CONECT C9 4 C27 H9 H9A H9B CONECT C10 4 C4 C11 C12 C13 CONECT C11 3 C10 C26 C30 CONECT C12 4 C10 C20 H12 H12A CONECT C13 4 C10 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C48 H15 H15A H15B CONECT C16 3 O2 C17 O71 CONECT C17 4 C16 C67 H17 H17A CONECT C18 4 C48 H18 H18A H18B CONECT C20 4 C12 H20 H20A H20B CONECT C26 3 C11 C27 H26 CONECT C27 3 C9 C26 C28 CONECT C28 3 C7 C27 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C11 C29 H30 CONECT C34 4 C6 H34 H34A H34B CONECT C43 4 C7 C44 H43 H43A CONECT C44 4 C43 O47 C48 H44 CONECT O47 2 C44 HO47 CONECT C48 4 C8 C15 C18 C44 CONECT O62 2 C1 C63 CONECT C63 4 O62 C64 H63 H63A CONECT C64 4 O1 C63 C67 H64 CONECT C67 4 C17 C64 H67 H67A CONECT O71 2 C16 HO71 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT HO47 1 O47 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H64 1 C64 CONECT H67 1 C67 CONECT H67A 1 C67 CONECT HO71 1 O71 END HET DS6 82 HETNAM DS6 (4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylp HETNAM 2 DS6 entyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pent HETNAM 3 DS6 anoic acid FORMUL DS6 C31 H46 O5 RESIDUE DSA 60 CONECT C20 3 C21 C25 C19 CONECT C21 3 C20 C22 N17 CONECT C22 3 C21 C23 O22 CONECT C23 3 C22 C24 O23 CONECT C24 3 C23 C25 O24 CONECT C25 3 C20 C24 H25 CONECT C18 3 C19 C16 N17 CONECT C19 3 C20 C18 H19 CONECT C16 3 C18 N12 O16 CONECT C6 3 C7 C5 O6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N12 CONECT C11 4 C10 N12 H111 H112 CONECT C10 4 C11 C13 C9 H10 CONECT C13 4 C10 H131 H132 H133 CONECT C9 3 C8 C10 C4 CONECT C26 4 O22 H261 H262 H263 CONECT C27 4 O23 H271 H272 H273 CONECT C5 3 C6 C4 N1 CONECT C4 3 C9 C5 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C14 N1 CONECT C14 3 C2 O15 O14 CONECT C28 4 O24 H281 H282 H283 CONECT C15 4 O15 H151 H152 H153 CONECT N17 3 C21 C18 H17 CONECT N12 3 C16 C8 C11 CONECT N1 3 C5 C2 H1 CONECT O24 2 C24 C28 CONECT O16 1 C16 CONECT O6 2 C6 H6 CONECT O22 2 C22 C26 CONECT O23 2 C23 C27 CONECT O15 2 C14 C15 CONECT O14 1 C14 CONECT H25 1 C25 CONECT H19 1 C19 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H3 1 C3 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H17 1 N17 CONECT H1 1 N1 CONECT H6 1 O6 END HET DSA 60 HETSYN DSA (+)DUOCARMYCIN SA HETNAM DSA 4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARB HETNAM 2 DSA ONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOX HETNAM 3 DSA YLIC ACID METHYL ESTER FORMUL DSA C25 H25 N3 O7 RESIDUE DSB 30 CONECT C1 3 O2 C2 O1 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C5 4 C6 C4 H51 H52 CONECT O1 2 C1 H11 CONECT C6 4 C5 C7 H61 H62 CONECT C8 4 C9 C7 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 O11 O12 CONECT O11 2 C10 H111 CONECT O12 1 C10 CONECT C7 3 C6 C8 O7 CONECT C4 3 C3 C5 O4 CONECT O4 1 C4 CONECT O7 1 C7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H11 1 O1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 O11 END HET DSB 30 HETNAM DSB 4,7-DIOXOSEBACIC ACID FORMUL DSB C10 H14 O6 RESIDUE DSC 41 CONECT S 4 O1S O2S O3S C1 CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 1 S CONECT C1 4 S C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET DSC 41 HETNAM DSC DODECANESULFONATE ION FORMUL DSC C12 H25 O3 S1 1- RESIDUE DSD 36 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 N7 H7 CONECT C8 4 C7 C9 N8 H8 CONECT C9 4 C8 H91 H92 H93 CONECT N7 3 C7 C HN7 CONECT C 3 N7 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N8 3 C8 HN81 HN82 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN7 1 N7 CONECT HXT 1 OXT CONECT HN81 1 N8 CONECT HN82 1 N8 END HET DSD 36 HETNAM DSD 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID FORMUL DSD C10 H20 N2 O4 RESIDUE DSE 17 CONECT N 3 CA CN H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG HB2 HB3 CONECT CN 4 N HN1 HN2 HN3 CONECT OG 2 CB HG CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HG 1 OG END HET DSE 17 HETNAM DSE N-METHYL-D-SERINE FORMUL DSE C4 H9 N1 O3 RESIDUE DSF 12 CONECT FAA 1 CAH CONECT FAB 1 CAH CONECT FAC 1 CAI CONECT FAD 1 CAJ CONECT FAE 1 CAJ CONECT FAF 1 CAJ CONECT OAG 2 CAH CAI CONECT CAH 4 FAA FAB OAG HAH CONECT CAI 4 FAC OAG CAJ HAI CONECT CAJ 4 FAD FAE FAF CAI CONECT HAH 1 CAH CONECT HAI 1 CAI END HET DSF 12 HETSYN DSF DESFLURANE HETNAM DSF (2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane FORMUL DSF C3 H2 F6 O1 RESIDUE DSG 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT HXT 1 OXT END HET DSG 17 HETNAM DSG D-ASPARAGINE FORMUL DSG C4 H8 N2 O3 RESIDUE DSH 43 CONECT N 3 CA HN HNA CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 N CB HA HAA CONECT CB 4 CA CG HB HBA CONECT SD 2 CG C5' CONECT CG 4 CB SD HG HGA CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 SD C4' H5' H5'A CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAA 1 CA CONECT HBA 1 CB END HET DSH 43 HETNAM DSH 5'-S-(3-aminopropyl)-5'-thioadenosine FORMUL DSH C13 H20 N6 O3 S1 RESIDUE DSI 48 CONECT C20 3 C21 C25 C19 CONECT C21 3 C20 C22 N17 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 H25 CONECT C24 3 C23 C25 H24 CONECT C18 3 C19 N17 C16 CONECT C19 3 C20 C18 H19 CONECT N17 3 C21 C18 H17 CONECT C16 3 C18 O16 N12 CONECT O16 1 C16 CONECT C6 3 C7 O6 C5 CONECT C7 3 C6 C8 H7 CONECT O6 2 C6 H6 CONECT C8 3 C7 N12 C9 CONECT N12 3 C16 C8 C11 CONECT C11 4 N12 C10 H111 H112 CONECT C10 4 C11 C13 C9 H10 CONECT C13 4 C10 H131 H132 H133 CONECT C9 3 C8 C10 C4 CONECT C5 3 C6 C4 N1 CONECT C4 3 C9 C5 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C14 CONECT N1 3 C5 C2 H1 CONECT C14 3 C2 O15 O14 CONECT O15 2 C14 C15 CONECT O14 1 C14 CONECT C15 4 O15 H151 H152 H153 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H17 1 N17 CONECT H7 1 C7 CONECT H6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H3 1 C3 CONECT H1 1 N1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET DSI 48 HETSYN DSI (+)DUOCARMYCIN SA-INDOLE HETNAM DSI 4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-8-METHYL-3,6,7,8-TET HETNAM 2 DSI RAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL HETNAM 3 DSI ESTER FORMUL DSI C22 H19 N3 O4 RESIDUE DSK 47 CONECT OAA 2 CAJ HOAA CONECT OAB 2 CAK HOAB CONECT OAC 2 CAN HOAC CONECT OAD 2 CAO HOAD CONECT OAE 2 CAP HOAE CONECT OAF 2 CAQ HOAF CONECT OAG 2 CAR HOAG CONECT OAH 2 CAS HOAH CONECT OAI 2 CAT HOAI CONECT CAJ 4 OAA CAN HAJ HAJA CONECT CAK 4 OAB CAU HAK HAKA CONECT CAL 4 CAO SAV HAL HALA CONECT CAM 4 CAP SAV HAM HAMA CONECT CAN 4 OAC CAJ CAQ HAN CONECT CAO 4 OAD CAL CAR HAO CONECT CAP 4 OAE CAM CAT HAP CONECT CAQ 4 OAF CAN CAS HAQ CONECT CAR 4 OAG CAO CAS HAR CONECT CAS 4 OAH CAQ CAR HAS CONECT CAT 4 OAI CAP CAU HAT CONECT CAU 4 CAK CAT SAV HAU CONECT SAV 3 CAL CAM CAU CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HOAI 1 OAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU END HET DSK 47 HETNAM DSK (2R,3S,4S)-1-[(2S,3S,4R,5R,6S)-2,3,4,5,6,7-hexahydroxyh HETNAM 2 DSK eptyl]-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophe HETNAM 3 DSK nium (non-preferred name) FORMUL DSK C12 H25 O9 S1 1+ RESIDUE DSL 138 CONECT C06 4 C07 H061 H062 H063 CONECT C07 3 C06 C08 C09 CONECT C08 4 C07 H081 H082 H083 CONECT C09 3 C07 C10 H09 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C28 C29 CONECT C28 4 C27 H281 H282 H283 CONECT C29 3 C27 C30 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 C34 CONECT C33 4 C32 H331 H332 H333 CONECT C34 3 C32 C35 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 C39 CONECT C38 4 C37 H381 H382 H383 CONECT C39 3 C37 C40 H39 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 C44 CONECT C43 4 C42 H431 H432 H433 CONECT C44 3 C42 C45 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 3 C46 C48 C49 CONECT C48 4 C47 H481 H482 H483 CONECT C49 3 C47 C50 H49 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 3 C51 C53 C54 CONECT C53 4 C52 H531 H532 H533 CONECT C54 3 C52 C55 H54 CONECT C55 4 C54 O56 H551 H552 CONECT O56 2 C55 P57 CONECT P57 4 O56 O58 O59 O60 CONECT O58 1 P57 CONECT O59 2 P57 H59 CONECT O60 2 P57 H60 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 CONECT H09 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H49 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H54 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H60 1 O60 CONECT H59 1 O59 END HET DSL 138 HETNAM DSL MONO-TRANS, OCTA-CIS DECAPRENYL-PHOSPHATE FORMUL DSL C50 H83 O4 P1 RESIDUE DSM 42 CONECT C18 4 N2 H181 H182 H183 CONECT N2 3 C18 C17 HN2 CONECT C17 4 N2 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N1 H151 H152 CONECT N1 3 C15 C14 C11 CONECT C14 3 N1 C1 C13 CONECT C1 3 C14 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C13 H4 CONECT C13 3 C14 C4 C5 CONECT C5 4 C13 C6 H51 H52 CONECT C6 4 C5 C12 H61 H62 CONECT C12 3 C6 C11 C7 CONECT C11 3 N1 C12 C10 CONECT C7 3 C12 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN2 1 N2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET DSM 42 HETNAM DSM 3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPR HETNAM 2 DSM OPAN-1-AMINE FORMUL DSM C18 H22 N2 RESIDUE DSN 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 OG END HET DSN 14 HETNAM DSN D-SERINE FORMUL DSN C3 H7 N1 O3 RESIDUE DSO 83 CONECT C1 4 C2 C5 H1C1 H1C2 CONECT C2 4 C1 C3 C4 H2C CONECT C3 4 C2 C8 H3C1 H3C2 CONECT C4 4 C2 C9 H4C1 H4C2 CONECT C5 4 C1 C6 C7 H5C CONECT C6 4 C5 C8 H6C1 H6C2 CONECT C7 4 C5 C9 H7C1 H7C2 CONECT C8 4 C3 C6 C10 H8C CONECT C9 4 C4 C7 C10 C24 CONECT C10 4 C8 C9 H101 H102 CONECT C11 3 C12 C14 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 N21 CONECT C15 3 C14 C16 C20 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 C18 S36 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C14 C22 C23 CONECT C22 4 N21 H221 H222 H223 CONECT C23 4 N21 H231 H232 H233 CONECT C24 3 C9 N25 O38 CONECT N25 3 C24 C26 H25 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C33 S36 H34 CONECT O35 1 S36 CONECT S36 4 C17 N34 O35 O37 CONECT O37 1 S36 CONECT O38 1 C24 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 N34 END HET DSO 83 HETNAM DSO ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALEN HETNAM 2 DSO E-1-SULFONYLAMINO-OCTYL-AMIDE FORMUL DSO C31 H45 N3 O3 S1 RESIDUE DSP 16 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOD 1 OD2 CONECT HXT 1 OXT END HET DSP 16 HETNAM DSP D-ASPARTIC ACID FORMUL DSP C4 H7 N1 O4 RESIDUE DSR 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT S4 2 C4 H4S CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT H4S 1 S4 END HET DSR 22 HETNAM DSR 2,6-DIDEOXY-4-THIO-BETA-D-ALLOSEPYRANOSIDE FORMUL DSR C6 H12 O3 S1 RESIDUE DSS 14 CONECT S 3 O C1 C2 CONECT O 1 S CONECT C1 4 S H11 H12 H13 CONECT C2 4 S S3 H21 H22 CONECT S3 2 C2 C4 CONECT C4 4 S3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET DSS 14 HETNAM DSS METHYL METHYLSULFINYLMETHYL SULFIDE FORMUL DSS C3 H8 O1 S2 RESIDUE DST 28 CONECT O4 2 P1 HO4 CONECT P1 4 O4 O6 O5 O2 CONECT O6 2 P1 HO6 CONECT O5 1 P1 CONECT O2 2 P1 P3 CONECT P3 4 O2 O8 O7 S9 CONECT O8 2 P3 HO8 CONECT O7 1 P3 CONECT S9 2 P3 C10 CONECT C10 4 S9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET DST 28 HETNAM DST DIMETHYLALLYL S-THIOLODIPHOSPHATE FORMUL DST C5 H14 O6 P2 S1 RESIDUE DSU 74 CONECT O1N 1 C1N CONECT C1N 3 O1N C2N O6' CONECT C2N 4 C1N C3N H2N1 H2N2 CONECT C3N 4 C2N C4N H3N1 H3N2 CONECT C4N 4 C3N C5N H4N1 H4N2 CONECT C5N 4 C4N C6N H5N1 H5N2 CONECT C6N 4 C5N C7N H6N1 H6N2 CONECT C7N 4 C6N C8N H7N1 H7N2 CONECT C8N 4 C7N C9N H8N1 H8N2 CONECT C9N 4 C8N C10 H9N1 H9N2 CONECT C10 4 C9N H101 H102 H103 CONECT O6' 2 C1N C6' CONECT C6' 4 O6' C5' H6'1 H6'2 CONECT C5' 4 C6' O2' C4' H5' CONECT O2' 2 C5' C2' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H7 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H6 CONECT C2' 4 O2' C3' C1' O1 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT O1' 2 C1' H1' CONECT O1 2 C2' C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 O6 C4 H5 CONECT O6 2 C5 C6 CONECT C6 4 O6 H61 H62 H63 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H3N1 1 C3N CONECT H3N2 1 C3N CONECT H4N1 1 C4N CONECT H4N2 1 C4N CONECT H5N1 1 C5N CONECT H5N2 1 C5N CONECT H6N1 1 C6N CONECT H6N2 1 C6N CONECT H7N1 1 C7N CONECT H7N2 1 C7N CONECT H8N1 1 C8N CONECT H8N2 1 C8N CONECT H9N1 1 C9N CONECT H9N2 1 C9N CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H7 1 O4' CONECT H3' 1 C3' CONECT H6 1 O3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1' 1 O1' CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET DSU 74 HETNAM DSU ((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3 HETNAM 2 DSU S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PY HETNAM 3 DSU RAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE FORMUL DSU C22 H40 O12 RESIDUE DSV 41 CONECT C1 3 C2 C6 S21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S10 2 C3 C11 CONECT C11 3 S10 C12 CY1 CONECT C12 3 C4 C11 CY2 CONECT CY1 3 C11 CZ1 HY1 CONECT CZ1 3 CY1 CZ2 HZ1 CONECT CZ2 3 CZ1 CY2 HZ2 CONECT CY2 3 C12 CZ2 HY2 CONECT S21 4 C1 O22 O23 N24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT N24 3 S21 C10 HN24 CONECT C10 4 N24 CBC C37 H10 CONECT CBC 4 C10 CC1 CC2 HBC CONECT CC1 4 CBC HC1 HC1A HC1B CONECT CC2 4 CBC HC2 HC2A HC2B CONECT C37 3 C10 O39 O40 CONECT O39 1 C37 CONECT O40 2 C37 HO40 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HY1 1 CY1 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HY2 1 CY2 CONECT HN24 1 N24 CONECT HC1 1 CC1 CONECT HC1A 1 CC1 CONECT HC1B 1 CC1 CONECT HBC 1 CBC CONECT HC2 1 CC2 CONECT HC2A 1 CC2 CONECT HC2B 1 CC2 CONECT H10 1 C10 CONECT HO40 1 O40 END HET DSV 41 HETNAM DSV N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine FORMUL DSV C17 H17 N1 O4 S2 RESIDUE DSX 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 C4 C13 H101 H102 CONECT C13 4 C10 C14 N18 H13 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 HN6 CONECT C17 4 N16 H171 H172 H173 CONECT N18 3 C13 C19 HN8 CONECT C19 3 N18 O20 C21 CONECT O20 1 C19 CONECT C21 4 C19 C22 C27 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C27 4 C21 C28 C35 H27 CONECT C28 4 C27 S29 H281 H282 CONECT S29 2 C28 C30 CONECT C30 3 S29 S31 C34 CONECT S31 2 C30 C32 CONECT C32 3 S31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C30 C33 H34 CONECT C35 3 C27 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 O38 HN7 CONECT O38 2 N37 HO8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT HN6 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN8 1 N18 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HN7 1 N37 CONECT HO8 1 O38 END HET DSX 63 HETSYN DSX BB-99 HETNAM DSX BATIMASTAT FORMUL DSX C23 H31 N3 O4 S2 RESIDUE DSY 30 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 S CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT N 3 C5 CM1 CM2 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT S 4 C2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 2 S HOS2 CONECT O3S 1 S CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HOS2 1 O2S END HET DSY 30 HETNAM DSY 5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID FORMUL DSY C12 H13 N1 O3 S1 RESIDUE DSZ 50 CONECT C 3 O CA NAT CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' SBE CONECT NAT 3 C SBE HNAT CONECT OAX 1 SBE CONECT OAY 1 SBE CONECT SBE 4 O5' NAT OAX OAY CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HNAT 1 NAT CONECT HOD1 1 OD1 END HET DSZ 50 HETNAM DSZ 5'-O-(L-alpha-aspartylsulfamoyl)adenosine FORMUL DSZ C14 H19 N7 O9 S1 RESIDUE DT 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H6 1 C6 END HET DT 36 HETNAM DT THYMIDINE-5'-MONOPHOSPHATE FORMUL DT C10 H15 N2 O8 P1 RESIDUE DT1 50 CONECT O3 1 S1 CONECT S1 4 O3 O2 N6 C16 CONECT O2 1 S1 CONECT N6 3 S1 H6N1 H6N2 CONECT C16 3 S1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 N5 CONECT N5 3 C13 C9 H5 CONECT C9 3 N5 N2 C8 CONECT N2 3 C9 C10 N3 CONECT C10 3 N2 N1 N4 CONECT N1 2 C10 C7 CONECT N4 2 C10 C11 CONECT C11 3 N4 N3 H11 CONECT N3 2 N2 C11 CONECT C8 3 C9 C7 H8 CONECT C7 3 N1 C8 O1 CONECT C20 4 O1 C1 H201 H202 CONECT O1 2 C7 C20 CONECT C1 4 C20 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET DT1 50 HETNAM DT1 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDI HETNAM 2 DT1 N-7-YL]AMINO}BENZENESULFONAMIDE FORMUL DT1 C18 H22 N6 O3 S1 RESIDUE DT2 48 CONECT O2 1 S1 CONECT S1 4 O2 O3 N6 C16 CONECT O3 1 S1 CONECT N6 3 S1 H6N1 H6N2 CONECT C16 3 S1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 N5 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT N5 3 C13 C9 H5 CONECT C9 3 N5 N2 C8 CONECT N2 3 C9 N3 C10 CONECT N3 2 N2 C11 CONECT C11 3 N3 N4 H11 CONECT C10 3 N2 N4 N1 CONECT N4 2 C11 C10 CONECT N1 2 C10 C7 CONECT C7 3 N1 C8 N7 CONECT C8 3 C9 C7 H8 CONECT N7 3 C7 C1 H7 CONECT C1 4 N7 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H7 1 N7 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET DT2 48 HETNAM DT2 4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN- HETNAM 2 DT2 7-YL]AMINO}BENZENESULFONAMIDE FORMUL DT2 C17 H21 N7 O2 S1 RESIDUE DT3 20 CONECT C2 4 C3 O3 C1 H2 CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT O3 2 C2 HO3 CONECT C4 4 C3 S2 H41 H42 CONECT S2 4 C4 O4 O5 O6 CONECT O4 1 S2 CONECT O5 1 S2 CONECT O6 1 S2 CONECT C1 4 C2 S1 H11 H12 CONECT S1 2 C1 HS1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HS1 1 S1 END HET DT3 20 HETNAM DT3 (2S,3S)-2,3-DIHYDROXY-4-SULFANYLBUTANE-1-SULFONATE FORMUL DT3 C4 H9 O5 S2 1- RESIDUE DT4 50 CONECT O2 1 S1 CONECT S1 4 O2 O3 N6 C16 CONECT O3 1 S1 CONECT N6 3 S1 H6N1 H6N2 CONECT C16 3 S1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C18 N5 CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 H17 CONECT N5 3 C13 C9 H5 CONECT C9 3 N5 N2 C8 CONECT N2 3 C9 N3 C10 CONECT N3 2 N2 C11 CONECT C11 3 N3 N4 H11 CONECT C10 3 N2 N4 N1 CONECT N4 2 C11 C10 CONECT N1 2 C10 C7 CONECT C7 3 N1 C8 N7 CONECT C8 3 C9 C7 H8 CONECT N7 3 C7 C1 H7 CONECT C1 4 N7 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 N8 C5 H4 CONECT N8 3 C4 H8N1 H8N2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H7 1 N7 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT H8N1 1 N8 CONECT H8N2 1 N8 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET DT4 50 HETNAM DT4 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]P HETNAM 2 DT4 YRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE FORMUL DT4 C17 H22 N8 O2 S1 RESIDUE DT5 47 CONECT N6 3 S1 H6 H7 CONECT S1 4 N6 O2 O3 C16 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C16 3 S1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 N5 CONECT N5 3 C13 C9 H5 CONECT C9 3 N5 N2 C8 CONECT N2 3 C9 C10 N3 CONECT C10 3 N2 N1 N4 CONECT N1 2 C10 C7 CONECT N4 2 C10 C11 CONECT C11 3 N4 N3 H11 CONECT N3 2 N2 C11 CONECT C8 3 C9 C7 H8 CONECT C7 3 N1 C8 O1 CONECT O1 2 C7 C1 CONECT C1 4 O1 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT H6 1 N6 CONECT H7 1 N6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET DT5 47 HETNAM DT5 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7- HETNAM 2 DT5 YL]AMINO}BENZENESULFONAMIDE FORMUL DT5 C17 H20 N6 O3 S1 RESIDUE DT6 36 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 3 C4 C9 HN3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N3 C5 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT O8 1 C9 CONECT C9 3 N3 O8 C10 CONECT C10 4 C9 H10 H10A H10B CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET DT6 36 HETNAM DT6 2,4-bis(acetylamino)-2,4-dideoxy-beta-D-glucopyranose FORMUL DT6 C10 H18 N2 O6 RESIDUE DT7 34 CONECT CAA 4 OAK HAA HAAA HAAB CONECT CAB 4 OAL HAB HABA HABB CONECT NAD 3 SAS HNAD HNAA CONECT OAE 1 SAS CONECT OAF 1 SAS CONECT CAG 3 CAM CAN HAG CONECT CAH 3 CAO CAP HAH CONECT CAI 4 CAJ CAM HAI HAIA CONECT CAJ 4 CAI NAR HAJ HAJA CONECT OAK 2 CAA CAN CONECT OAL 2 CAB CAO CONECT CAM 3 CAG CAI CAP CONECT CAN 3 CAG OAK CAO CONECT CAO 3 CAH OAL CAN CONECT CAP 3 CAH CAM CAQ CONECT CAQ 4 CAP NAR HAQ HAQA CONECT NAR 3 CAJ CAQ SAS CONECT SAS 4 NAD OAE OAF NAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ END HET DT7 34 HETNAM DT7 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide FORMUL DT7 C11 H16 N2 O4 S1 RESIDUE DT8 68 CONECT O34 1 C21 CONECT C21 3 O34 N35 C17 CONECT N35 3 C21 C37 C36 CONECT C37 4 N35 H371 H372 H373 CONECT C36 4 N35 H361 H362 H363 CONECT C17 4 C21 C18 C16 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C13 H191 H192 CONECT C13 4 C19 N12 C15 H13 CONECT N12 3 C13 C11 HN12 CONECT C11 3 N12 O14 C8 CONECT O14 1 C11 CONECT C8 3 C11 N7 C9 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL1 C1 CONECT CL1 1 C2 CONECT C9 3 C8 C6 H9 CONECT C6 3 C5 C9 C1 CONECT C1 3 C2 C6 H1 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C13 C16 N20 H15 CONECT N20 3 C15 C22 HN20 CONECT C22 3 N20 O32 C23 CONECT O32 1 C22 CONECT C23 3 C22 S27 N24 CONECT S27 2 C23 C26 CONECT C26 3 S27 C28 C25 CONECT C28 4 C26 N29 H281 H282 CONECT N29 3 C28 C33 C30 CONECT C33 4 N29 H331 H332 H333 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 C25 H311 H312 CONECT C25 3 C26 C31 N24 CONECT N24 2 C23 C25 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H13 1 C13 CONECT HN12 1 N12 CONECT HN7 1 N7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT HN20 1 N20 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 END HET DT8 68 HETSYN DT8 (1S,2R,4S)-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-4-(N,N-DIM HETSYN 2 DT8 ETHYLCARBAMOYL)-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOL HETSYN 3 DT8 O[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE HETNAM DT8 N-((1R,2S,5S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)-5-(D HETNAM 2 DT8 IMETHYLCARBAMOYL)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDR HETNAM 3 DT8 OTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE FORMUL DT8 C26 H31 Cl1 N6 O3 S1 RESIDUE DT9 37 CONECT CAA 4 OAK HAA HAAA HAAB CONECT CAB 4 OAL HAB HABA HABB CONECT CAC 4 CAQ HAC HACA HACB CONECT NAD 3 SAS HNAD HNAA CONECT OAE 1 SAS CONECT OAF 1 SAS CONECT CAG 3 CAM CAN HAG CONECT CAH 3 CAO CAP HAH CONECT CAI 4 CAJ CAM HAI HAIA CONECT CAJ 4 CAI NAR HAJ HAJA CONECT OAK 2 CAA CAN CONECT OAL 2 CAB CAO CONECT CAM 3 CAG CAI CAP CONECT CAN 3 CAG OAK CAO CONECT CAO 3 CAH OAL CAN CONECT CAP 3 CAH CAM CAQ CONECT CAQ 4 CAC CAP NAR HAQ CONECT NAR 3 CAJ CAQ SAS CONECT SAS 4 NAD OAE OAF NAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAQ 1 CAQ END HET DT9 37 HETNAM DT9 (1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1 HETNAM 2 DT9 H)-sulfonamide FORMUL DT9 C12 H18 N2 O4 S1 RESIDUE DTA 62 CONECT N62 3 C62 H621 H622 CONECT C62 3 N62 N12 C52 CONECT N12 2 C62 C22 CONECT C22 3 N12 N32 H22 CONECT N32 2 C22 C42 CONECT C42 3 N32 C52 N92 CONECT C52 3 C62 C42 N72 CONECT N72 2 C52 C82 CONECT C82 3 N72 N92 H82 CONECT N92 3 C42 C82 C1' CONECT C1' 4 N92 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' S5' H5'1 H5'2 CONECT S5' 2 C5' S5R CONECT S5R 2 S5' C5R CONECT C5R 4 S5R C4R H5R1 H5R2 CONECT C4R 4 C5R O4R C3R H4R CONECT O4R 2 C4R C1R CONECT C3R 4 C4R O3R C2R H3R CONECT O3R 2 C3R HO3R CONECT C2R 4 C3R O2R C1R H2R CONECT O2R 2 C2R HO2R CONECT C1R 4 O4R C2R N91 H1R CONECT N91 3 C1R C81 C41 CONECT C81 3 N91 N71 H81 CONECT N71 2 C81 C51 CONECT C51 3 N71 C41 C61 CONECT C41 3 N91 C51 N31 CONECT N31 2 C41 C21 CONECT C21 3 N31 N11 H21 CONECT N11 2 C21 C61 CONECT C61 3 C51 N11 N61 CONECT N61 3 C61 H611 H612 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H22 1 C22 CONECT H82 1 C82 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H4R 1 C4R CONECT H3R 1 C3R CONECT HO3R 1 O3R CONECT H2R 1 C2R CONECT HO2R 1 O2R CONECT H1R 1 C1R CONECT H81 1 C81 CONECT H21 1 C21 CONECT H611 1 N61 CONECT H612 1 N61 END HET DTA 62 HETSYN DTA DI-(5'-THIOADENOSINE) HETNAM DTA (2S,3S,4R,5R,2'S,3'S,4'R,5'R)-2,2'-[DITHIOBIS(METHYLENE HETNAM 2 DTA )]BIS[5-(6-AMINO-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL HETNAM 3 DTA ] FORMUL DTA C20 H24 N10 O6 S2 RESIDUE DTB 33 CONECT CN 3 O N2 N1 CONECT O 1 CN CONECT N2 3 CN CR HN2 CONECT CR 4 N2 CS CE HCR CONECT CS 4 CR N1 CT HCS CONECT N1 3 CN CS HN1 CONECT CT 4 CS HCT1 HCT2 HCT3 CONECT CE 4 CR CD HCE1 HCE2 CONECT CD 4 CE CG HCD1 HCD2 CONECT CG 4 CD CB HCG1 HCG2 CONECT CB 4 CG CA HCB1 HCB2 CONECT CA 4 CB C HCA1 HCA2 CONECT C 3 CA OI1 OI2 CONECT OI1 1 C CONECT OI2 2 C HOI2 CONECT HN2 1 N2 CONECT HCR 1 CR CONECT HCS 1 CS CONECT HN1 1 N1 CONECT HCT1 1 CT CONECT HCT2 1 CT CONECT HCT3 1 CT CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HOI2 1 OI2 END HET DTB 33 HETSYN DTB D-DETHIOBIOTIN HETNAM DTB 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID FORMUL DTB C10 H18 N2 O3 RESIDUE DTC 37 CONECT O5 2 C10 C6 CONECT C10 3 O5 C9 C4 CONECT C9 3 C10 C8 C1 CONECT C8 3 C9 O17 C7 CONECT O17 1 C8 CONECT C7 4 C8 C15 C6 HC7 CONECT C15 4 C7 C13 H151 H152 CONECT C6 3 O5 C7 O16 CONECT O16 1 C6 CONECT C1 3 C9 C2 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C10 C3 HC4 CONECT C5 3 C20 C16 HC5 CONECT C20 3 C5 C19 C14 CONECT C19 3 C20 C18 O21 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C5 C17 H16 CONECT O21 2 C19 C12 CONECT C12 3 O21 O32 C13 CONECT O32 1 C12 CONECT C13 4 C15 C12 C14 H13 CONECT C14 3 C20 C13 O38 CONECT O38 1 C14 CONECT HC7 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 END HET DTC 37 HETSYN DTC DICOUMAROL HETNAM DTC BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE] FORMUL DTC C19 H12 O6 RESIDUE DTD 16 CONECT S1 2 C1 S4 CONECT C1 4 S1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO3 CONECT C4 4 C3 S4 H41 H42 CONECT S4 2 S1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 END HET DTD 16 HETNAM DTD DITHIANE DIOL FORMUL DTD C4 H8 O2 S2 RESIDUE DTE 27 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CZ2 3 CE2 CH2 CL CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CD2 CZ3 HE3 CONECT O 1 C CONECT CL 1 CZ2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HE1 1 NE1 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 END HET DTE 27 HETNAM DTE 7-CL-D-TRYPTOPHAN FORMUL DTE C11 H11 Cl1 N2 O2 RESIDUE DTF 94 CONECT CBR 3 CAU CBQ CBP CONECT CAU 3 CBR CAL HAU1 CONECT CAL 3 CAU CAK HAL1 CONECT CAK 3 CAL CAS HAK1 CONECT CAS 3 CAK CBQ HAS1 CONECT CBQ 3 CBR CAS CAT CONECT CAT 3 CBQ CAM HAT1 CONECT CAM 3 CAT CAP HAM1 CONECT CAP 3 CAM CBP HAP1 CONECT CBP 3 CBR CAP CBE CONECT CBE 4 CBP CBT HBE1 HBE2 CONECT CBT 4 CBE CAY CBB HBT1 CONECT CAY 4 CBT CAI HAY1 HAY2 CONECT CAI 3 CAY CAJ HAI1 CONECT CAJ 3 CAI CBS HAJ1 CONECT CBB 4 CBT NBG HBB1 HBB2 CONECT NBG 3 CBB C HAA CONECT C 3 NBG O CA CONECT O 1 C CONECT CA 4 C CB N HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HAE HAD CONECT N 3 CA CBM HAB CONECT CBM 3 N OAE CBV CONECT OAE 1 CBM CONECT CBV 4 CBM CAZ CBA NBI CONECT CAZ 4 CBV CAW HAZ1 HAZ2 CONECT CAW 4 CAZ CAV HAW1 HAW2 CONECT CAV 4 CAW CAX HAV1 HAV2 CONECT CAX 4 CAV CBA HAX1 HAX2 CONECT CBA 4 CBV CAX HBA1 HBA2 CONECT NBI 3 CBV CBK HAC CONECT CBK 3 NBI OAC CBC CONECT OAC 1 CBK CONECT CBC 4 CBK CBS HBC1 HBC2 CONECT CBS 4 CAJ CBC CBO HBS1 CONECT CBO 3 CBS CAR CAQ CONECT CAR 3 CBO CAO HAR1 CONECT CAO 3 CAR CBN HAO1 CONECT CAQ 3 CBO CAN HAQ1 CONECT CAN 3 CAQ CBN HAN1 CONECT CBN 3 CAO CAN CBF CONECT CBF 4 CBN PBW HBF1 HBF2 CONECT PBW 4 CBF OAG OAH OAF CONECT OAG 1 PBW CONECT OAH 2 PBW HAH CONECT OAF 2 PBW HAF CONECT HAU1 1 CAU CONECT HAL1 1 CAL CONECT HAK1 1 CAK CONECT HAS1 1 CAS CONECT HAT1 1 CAT CONECT HAM1 1 CAM CONECT HAP1 1 CAP CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBT1 1 CBT CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAI1 1 CAI CONECT HAJ1 1 CAJ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAA 1 NBG CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAE 1 ND2 CONECT HAD 1 ND2 CONECT HAB 1 N CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAC 1 NBI CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBS1 1 CBS CONECT HAR1 1 CAR CONECT HAO1 1 CAO CONECT HAQ1 1 CAQ CONECT HAN1 1 CAN CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HAH 1 OAH CONECT HAF 1 OAF END HET DTF 94 HETNAM DTF 4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAPHTHYL HETNAM 2 DTF METHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11 HETNAM 3 DTF -EN-10-YL]BENZYLPHOSPHONIC ACID FORMUL DTF C37 H45 N4 O7 P1 RESIDUE DTG 20 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB H11 H12 H13 CONECT CG2 4 CB H21 H22 H23 CONECT CG3 4 CB H31 H32 H33 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT H11 1 CG1 CONECT H12 1 CG1 CONECT H13 1 CG1 CONECT H21 1 CG2 CONECT H22 1 CG2 CONECT H23 1 CG2 CONECT H31 1 CG3 CONECT H32 1 CG3 CONECT H33 1 CG3 CONECT HXT 1 OXT END HET DTG 20 HETNAM DTG DES-AMINO T-BUTYL GLYCINE FORMUL DTG C6 H12 O2 RESIDUE DTH 17 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB HG1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 OG1 CONECT HXT 1 OXT END HET DTH 17 HETNAM DTH D-THREONINE FORMUL DTH C4 H9 N1 O3 RESIDUE DTI 15 CONECT N10 3 C9 C11 C5 CONECT C9 3 N10 C14 C1 CONECT S13 2 C11 C14 CONECT C11 3 N10 S13 H11 CONECT C14 3 C9 S13 H14 CONECT C1 4 C9 H13 H12 H11A CONECT C5 4 N10 H53 H52 H51 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C1 CONECT H12 1 C1 CONECT H11A 1 C1 CONECT H53 1 C5 CONECT H52 1 C5 CONECT H51 1 C5 END HET DTI 15 HETNAM DTI 3,4-DIMETHYLTHIAZOLIUM ION FORMUL DTI C5 H8 N1 S1 1+ RESIDUE DTL 18 CONECT C1 4 C2 O1 H1C1 H1C2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 H4C1 H4C2 CONECT O1 2 C1 H1 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 H4 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H1 1 O1 CONECT HA 1 O2 CONECT HB 1 O3 CONECT H4 1 O4 END HET DTL 18 HETNAM DTL D-TREITOL FORMUL DTL C4 H10 O4 RESIDUE DTM 49 CONECT C2B 3 N1' N2' N3' CONECT C4B 3 C4A N3' N4' CONECT C4A 3 C4B C5B C8A CONECT C5B 3 C4A C6B H5' CONECT C6B 3 C5B C7' N9' CONECT C7' 3 C6B N8' H7' CONECT C8A 3 C4A N1' N8' CONECT C9' 4 C1' N9' HC91 HC92 CONECT C1' 3 C9' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' O3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' H6' CONECT C31 4 O3' H311 H312 H313 CONECT C41 4 O4' H411 H412 H413 CONECT C51 4 O5' H511 H512 H513 CONECT CN' 4 N9' HCN1 HCN2 HCN3 CONECT N1' 2 C2B C8A CONECT N2' 3 C2B HN21 HN22 CONECT N3' 2 C2B C4B CONECT N4' 3 C4B HN41 HN42 CONECT N8' 2 C7' C8A CONECT N9' 3 C6B C9' CN' CONECT O3' 2 C3' C31 CONECT O4' 2 C4' C41 CONECT O5' 2 C5' C51 CONECT H5' 1 C5B CONECT H7' 1 C7' CONECT HC91 1 C9' CONECT HC92 1 C9' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT HCN1 1 CN' CONECT HCN2 1 CN' CONECT HCN3 1 CN' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HN41 1 N4' CONECT HN42 1 N4' END HET DTM 49 HETNAM DTM 2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-METHYLAM HETNAM 2 DTM INO]PYRIDO[2,3-D]PYRIMIDINE FORMUL DTM C18 H22 N6 O3 RESIDUE DTN 6 CONECT S1 3 O1 O2 S2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT S2 3 S1 O3 O4 CONECT O3 1 S2 CONECT O4 1 S2 END HET DTN 6 HETNAM DTN DITHIONITE FORMUL DTN O4 S2 2- RESIDUE DTO 19 CONECT S1 2 O1 C1 CONECT O1 2 S1 H1 CONECT C1 4 S1 C2 H12 H11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H2O1 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H3O1 CONECT C4 4 C3 S4 H42 H41 CONECT S4 2 C4 H4S CONECT H1 1 O1 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H2O1 1 O2 CONECT H3 1 C3 CONECT H3O1 1 O3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H4S 1 S4 END HET DTO 19 HETNAM DTO 1-HYDROXYSULFANYL-4-MERCAPTO-BUTANE-2,3-DIOL FORMUL DTO C4 H10 O3 S2 RESIDUE DTP 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET DTP 46 HETNAM DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE FORMUL DTP C10 H16 N5 O12 P3 RESIDUE DTQ 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H21 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 N12 CONECT C7 3 C4 C8 H71 CONECT C8 3 C7 C9 O26 CONECT C9 3 C8 C10 O31 CONECT C10 3 C5 C9 H101 CONECT N12 3 C6 C14 H121 CONECT C14 3 N12 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 O21 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT O21 2 C16 H211 CONECT O26 2 C8 C27 CONECT C27 4 O26 H271 H272 H273 CONECT O31 2 C9 C32 CONECT C32 4 O31 H321 H322 H323 CONECT H21 1 C2 CONECT H71 1 C7 CONECT H101 1 C10 CONECT H121 1 N12 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H211 1 O21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET DTQ 37 HETNAM DTQ 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE FORMUL DTQ C16 H15 N3 O3 RESIDUE DTR 27 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HXT 1 OXT END HET DTR 27 HETNAM DTR D-TRYPTOPHAN FORMUL DTR C11 H12 N2 O2 RESIDUE DTT 18 CONECT S1 2 C1 HS1 CONECT C1 4 S1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 S4 H41 H42 CONECT S4 2 C4 HS2 CONECT HS1 1 S1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HS2 1 S4 END HET DTT 18 HETSYN DTT 1,4-DITHIOTHREITOL HETNAM DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE FORMUL DTT C4 H10 O2 S2 RESIDUE DTU 18 CONECT S1 2 C1 H1 CONECT C1 4 S1 C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 S4 H4C1 H4C2 CONECT S4 2 C4 H4 CONECT H1 1 S1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4 1 S4 END HET DTU 18 HETNAM DTU (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL FORMUL DTU C4 H10 O2 S2 RESIDUE DTV 18 CONECT S1 2 C1 H1 CONECT C1 4 S1 C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 S4 H4C1 H4C2 CONECT S4 2 C4 H4 CONECT H1 1 S1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4 1 S4 END HET DTV 18 HETNAM DTV (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL FORMUL DTV C4 H10 O2 S2 RESIDUE DTX 61 CONECT O23 1 C23 CONECT C23 3 O23 C22 O21 CONECT C22 3 C23 C20 H22 CONECT O21 2 C23 C21 CONECT C21 4 O21 C20 H211 H212 CONECT C20 3 C22 C21 C17 CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C13 4 C17 C12 C18 C14 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C13 C15 O14 C8 CONECT C15 4 C16 C14 H151 H152 CONECT O14 2 C14 H14O CONECT C8 4 C14 C7 C9 HC8 CONECT C7 4 C8 C6 HC71 HC72 CONECT C9 4 C11 C8 C10 HC9 CONECT C10 4 C9 C1 C19 C5 CONECT C1 4 C10 C2 HC11 HC12 CONECT C19 4 C10 H191 H192 H193 CONECT C5 4 C10 C6 C4 HC5 CONECT C6 4 C7 C5 HC61 HC62 CONECT C4 4 C5 C3 HC41 HC42 CONECT C3 4 C4 C2 O32 HC3 CONECT C2 4 C1 C3 HC21 HC22 CONECT O32 2 C3 H32O CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14O 1 O14 CONECT HC8 1 C8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC9 1 C9 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC3 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H32O 1 O32 END HET DTX 61 HETSYN DTX 4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPEN HETSYN 2 DTX TA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE HETNAM DTX DIGITOXIGENIN FORMUL DTX C23 H34 O4 RESIDUE DTY 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HXT 1 OXT END HET DTY 24 HETNAM DTY D-TYROSINE FORMUL DTY C9 H11 N1 O3 RESIDUE DTZ 5 CONECT S1 2 ZN H1 CONECT ZN 2 S1 S2 CONECT S2 2 ZN H2 CONECT H1 1 S1 CONECT H2 1 S2 END HET DTZ 5 HETNAM DTZ zinc(II)hydrogensulfide FORMUL DTZ H2 S2 Zn1 RESIDUE DU 33 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET DU 33 HETNAM DU 2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL DU C9 H13 N2 O8 P1 RESIDUE DU2 52 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C17 4 C18 C24 N5' H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C17 N25 N28 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H26 CONECT C27 3 C26 N28 H27 CONECT N28 3 C24 C27 C29 CONECT C29 4 N28 H29 H29A H29B CONECT C3' 4 C2' C4' O41 H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O41 2 C3' HO41 CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 C17 C5' HN5' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H17 1 C17 CONECT H19 1 C19 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO41 1 O41 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN5' 1 N5' END HET DU2 52 HETNAM DU2 2',5'-dideoxy-5'-{[(R)-(1-methyl-1H-imidazol-2-yl)(phen HETNAM 2 DU2 yl)methyl]amino}uridine FORMUL DU2 C20 H23 N5 O4 RESIDUE DU3 52 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C17 4 C18 C24 N5' H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C17 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 C17 C5' HN5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H17 1 C17 CONECT H19 1 C19 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN5' 1 N5' CONECT HN3 1 N3 END HET DU3 52 HETNAM DU3 2',5'-dideoxy-5'-[(diphenylmethyl)amino]uridine FORMUL DU3 C22 H23 N3 O4 RESIDUE DU4 55 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C17 4 C18 C24 N5' H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C17 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C41 4 N5' H41 H41A H41B CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 C17 C41 C5' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H17 1 C17 CONECT H19 1 C19 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET DU4 55 HETNAM DU4 2',5'-dideoxy-5'-[(diphenylmethyl)(methyl)amino]uridine FORMUL DU4 C23 H25 N3 O4 RESIDUE DUA 62 CONECT N1 3 C2 C6 C1' CONECT O1 2 C3' HO1 CONECT C2 3 N1 O2 N3 CONECT N2 3 C17 C5' HN2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C17 4 N2 C18 C24 C30 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C17 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C3' 4 O1 C2' C4' H3' CONECT C30 3 C17 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 N2 C4' H5' H5'A CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H19 1 C19 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN3 1 N3 END HET DUA 62 HETNAM DUA 2',5'-dideoxy-5'-(tritylamino)uridine FORMUL DUA C28 H27 N3 O4 RESIDUE DUC 14 CONECT N3 3 C2 C4 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 HN1 CONECT C6 4 N1 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 END HET DUC 14 HETSYN DUC DIHYDROURACIL HETNAM DUC DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL DUC C4 H6 N2 O2 RESIDUE DUD 38 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET DUD 38 HETNAM DUD DEOXYURIDINE-5'-DIPHOSPHATE FORMUL DUD C9 H14 N2 O11 P2 RESIDUE DUM 1 END HET DUM 1 HETNAM DUM DUMMY ATOMS FORMUL DUM X1 RESIDUE DUN 39 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HA CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A N3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT PB 4 O1B O2B O3B N3A CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT N3A 3 PA PB H3A CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HA 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H3B 1 O3B CONECT H3A 1 N3A END HET DUN 39 HETSYN DUN 2,4(1H,3H)-PYRIMIDINEDIONE, 1-[2-DEOXY-5-O-[HYDROXY(PHO HETSYN 2 DUN SPHONOAMINO)PHOSPHINYL]-BETA-D-ERYTHRO-PENTOFURANOSYL]- HETNAM DUN 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-DIPHOSPHATE FORMUL DUN C9 H15 N3 O10 P2 RESIDUE DUO 64 CONECT N1 3 C2 C5 H1 CONECT C2 4 N1 C3 C33 C34 CONECT C3 3 C2 C4 O32 CONECT C4 3 C3 C5 C9 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 O31 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N13 CONECT C9 3 C4 C8 C11 CONECT C10 4 C11 H101 H102 H103 CONECT C11 4 C9 C10 C12 H11 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C8 C12 C14 CONECT C14 3 N13 C15 O30 CONECT C15 3 C14 C16 N23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O24 CONECT C20 3 C19 C21 O26 CONECT C21 3 C20 C22 O28 CONECT C22 3 C17 C21 N23 CONECT N23 3 C15 C22 H23 CONECT O24 2 C19 C25 CONECT C25 4 O24 H251 H252 H253 CONECT O26 2 C20 C27 CONECT C27 4 O26 H271 H272 H273 CONECT O28 2 C21 C29 CONECT C29 4 O28 H291 H292 H293 CONECT O30 1 C14 CONECT O31 2 C6 H31 CONECT O32 1 C3 CONECT C33 4 C2 H331 H332 H333 CONECT C34 3 C2 O35 O36 CONECT O35 1 C34 CONECT O36 2 C34 C37 CONECT C37 4 O36 H371 H372 H373 CONECT H1 1 N1 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H23 1 N23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H31 1 O31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET DUO 64 HETSYN DUO DUOCARMYCIN A HETNAM DUO 4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,6-TRIMETHOXY-1H-IND HETNAM 2 DUO OLE-2-CARBONYL)-1,2,3,6,7,8-HEXAHYDRO-3,6-DIAZA-AS-INDA HETNAM 3 DUO CENE-2-CARBOXYLIC ACID METHYL ESTER FORMUL DUO C26 H27 N3 O8 RESIDUE DUP 44 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H1 CONECT O3' 2 C3' H3' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A N3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT N3A 3 PA PB H3A CONECT PB 4 N3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O1G O3G CONECT O2G 1 PG CONECT O1G 2 PG H1G CONECT O3G 2 PG H3G CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2A 1 O2A CONECT H3A 1 N3A CONECT H2B 1 O2B CONECT H1G 1 O1G CONECT H3G 1 O3G END HET DUP 44 HETNAM DUP 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE FORMUL DUP C9 H16 N3 O13 P3 RESIDUE DUQ 69 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 C1 H1'1 H1'2 CONECT C1 4 C1' C38 C4' H1 CONECT C38 3 C1 N34 O38 CONECT N34 3 C38 C39 H34 CONECT C39 4 N34 C40 H391 H392 CONECT C40 4 C39 O37 H401 H402 CONECT O37 2 C40 H37 CONECT O38 1 C38 CONECT C4' 4 C1 C5' H4'1 H4'2 CONECT C5' 4 C4' O1 H5'1 H5'2 CONECT O1 2 C5' C17 CONECT C17 4 O1 C30 C24 C18 CONECT C30 3 C17 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 HA CONECT C35 3 C30 C34 H35 CONECT C24 3 C17 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1 1 C1 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H34 1 N34 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H37 1 O37 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H31 1 C31 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H33 1 C33 CONECT HA 1 C34 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET DUQ 69 HETSYN DUQ 5'-TRITYLATED DEOXYURIDINE ANALOGUE HETNAM DUQ (2S)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-N-(2-hydroxyet HETNAM 2 DUQ hyl)-4-trityloxy-butanamide FORMUL DUQ C30 H31 N3 O5 RESIDUE DUR 28 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET DUR 28 HETNAM DUR 2'-DEOXYURIDINE FORMUL DUR C9 H12 N2 O5 RESIDUE DUT 43 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOG3 1 O3G END HET DUT 43 HETNAM DUT DEOXYURIDINE-5'-TRIPHOSPHATE FORMUL DUT C9 H15 N2 O14 P3 RESIDUE DUX 60 CONECT F3' 1 C3' CONECT C3' 4 F3' C2' C4' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' N1 O4' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O4 1 C4 CONECT O2 1 C2 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' C17 CONECT C17 4 O5' C30 C24 C18 CONECT C30 3 C17 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT C24 3 C17 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET DUX 60 HETSYN DUX 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURA HETSYN 2 DUX N-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE HETNAM DUX 2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE FORMUL DUX C28 H25 F1 N2 O4 RESIDUE DUZ 50 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C21 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C21 3 C5 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C30 3 C25 C29 H30 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H30 1 C30 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET DUZ 50 HETNAM DUZ 5-(benzylcarbamoyl)-2'-deoxyuridine 5'-(dihydrogen phos HETNAM 2 DUZ phate) FORMUL DUZ C17 H20 N3 O9 P1 RESIDUE DVA 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET DVA 19 HETNAM DVA D-VALINE FORMUL DVA C5 H11 N1 O2 RESIDUE DVC 27 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N3 C4 C3M CONECT N3 3 C3 HN3 HN3A CONECT C4 4 C3 O4 C5 O41 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT C3M 4 C3 H3M H3MA H3MB CONECT O41 2 C4 HO41 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT HO41 1 O41 END HET DVC 27 HETNAM DVC (2R,4S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol FORMUL DVC C7 H15 N1 O4 RESIDUE DVN 64 CONECT O3' 2 C3' H1 CONECT C3' 4 O3' C2' C4' H2 CONECT C2' 4 C3' O2' C1' H3 CONECT O2' 2 C2' H4 CONECT C1' 4 C2' O1' O4' H5 CONECT O1' 2 C1' H6 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H7 CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' PBM CONECT PBM 4 O5' OAK OAC OAY CONECT OAK 2 PBM H10 CONECT OAC 1 PBM CONECT OAY 2 PBM PBN CONECT PBN 4 OAY OAL OAD OAU CONECT OAL 2 PBN H11 CONECT OAD 1 PBN CONECT OAU 2 PBN CAP CONECT CAP 4 OAU CBH H12 H13 CONECT CBH 4 CAP OAW CBF H14 CONECT OAW 2 CBH CBJ CONECT CBF 4 CBH OAH CBI H15 CONECT OAH 2 CBF H16 CONECT CBI 4 CBF OAX CBJ H17 CONECT OAX 2 CBI PBL CONECT PBL 4 OAX OAI OAJ OAB CONECT OAI 2 PBL H18 CONECT OAJ 1 PBL CONECT OAB 2 PBL H19 CONECT CBJ 4 OAW CBI N9 H20 CONECT N9 3 CBJ C8 C4 CONECT C8 3 N9 N7 H21 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H23 H24 CONECT H1 1 O3' CONECT H2 1 C3' CONECT H3 1 C2' CONECT H4 1 O2' CONECT H5 1 C1' CONECT H6 1 O1' CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 OAK CONECT H11 1 OAL CONECT H12 1 CAP CONECT H13 1 CAP CONECT H14 1 CBH CONECT H15 1 CBF CONECT H16 1 OAH CONECT H17 1 CBI CONECT H18 1 OAI CONECT H19 1 OAB CONECT H20 1 CBJ CONECT H21 1 C8 CONECT H22 1 C2 CONECT H23 1 N6 CONECT H24 1 N6 END HET DVN 64 HETNAM DVN [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phos HETNAM 2 DVN phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R, HETNAM 3 DVN 3S,4R,5S)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrog HETNAM 4 DVN en phosphate FORMUL DVN C15 H24 N5 O17 P3 RESIDUE DVP 56 CONECT CAY 4 OAX HAY1 HAY2 HAY3 CONECT OAX 2 CAY CAW CONECT CAW 3 OAX OBF CAV CONECT OBF 1 CAW CONECT CAV 4 CAW CAU CAI HAV CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU NAG HAT1 HAT2 CONECT CAI 4 CAV CAH HAI1 HAI2 CONECT CAH 4 CAI NAG HAH1 HAH2 CONECT NAG 3 CAT CAH CAF CONECT CAF 3 NAG OAA CAE CONECT OAA 1 CAF CONECT CAE 3 CAF CAS CAD CONECT CAS 3 CAE CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAQ HAC CONECT CAQ 3 CAR CAC N10 CONECT N10 3 CAQ C9 H10 CONECT C9 4 N10 C6 H91 H92 CONECT C6 3 C9 C7 N5 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N8 N1 C4A CONECT N1 2 C8A C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN41 HN42 CONECT C4A 3 C8A C4 N5 CONECT N5 2 C6 C4A CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HAV 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT H10 1 N10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET DVP 56 HETSYN DVP 1-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYL} HETSYN 2 DVP -PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER HETNAM DVP METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BE HETNAM 2 DVP NZOYL)PIPERIDINE-4-CARBOXYLATE FORMUL DVP C21 H24 N8 O3 RESIDUE DVR 41 CONECT S1 4 C2 O1A O1B HS1 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 N5 C4A CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 ND2 CONECT C7 3 C6 C8 C9 CONECT C8 3 C7 O8 HC8 CONECT C9 3 C7 CG HC9 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N12 O12 CONECT N12 3 C12 H121 H122 CONECT O12 1 C12 CONECT O8 1 C8 CONECT C4A 3 C4 O4A O4B CONECT O4A 2 C4A HXT CONECT O4B 1 C4A CONECT O1A 1 S1 CONECT O1B 1 S1 CONECT CG 3 C9 CD1 ND2 CONECT CD1 3 CG CE1 HD1 CONECT ND2 3 C6 CG CE2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 ND2 CZ HE2 CONECT CZ 3 CE1 CE2 HCZ CONECT HS1 1 S1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HN5 1 N5 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT HXT 1 O4A CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HCZ 1 CZ END HET DVR 41 HETNAM DVR 3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSULFONYL-BUTA-1,3-DIEN HETNAM 2 DVR YLAMINO)-INDOLIZINE-2-CARBOXYLIC ACID FORMUL DVR C16 H15 N3 O6 S1 RESIDUE DVT 38 CONECT O28 1 V10 CONECT O18 2 V10 V3 CONECT O15 2 V10 V1 CONECT O5 1 V1 CONECT O27 2 V10 V9 CONECT O4 2 V1 V9 CONECT O8 3 V9 V7 V2 CONECT O26 1 V9 CONECT O24 3 V9 V7 V8 CONECT O11 2 V7 V5 CONECT O25 1 V7 CONECT O21 2 V7 V6 CONECT O19 2 V6 V4 CONECT O22 1 V6 CONECT O6 2 V6 V5 CONECT O20 2 V6 V8 CONECT O23 2 V10 V8 CONECT O16 2 V5 V2 CONECT O14 1 V5 CONECT O1 2 V1 V2 CONECT O17 3 V8 V4 V3 CONECT O13 2 V5 V4 CONECT O12 1 V4 CONECT O9 3 V2 V4 V3 CONECT O3 2 V1 V3 CONECT O10 1 V3 END HET DVT 38 HETNAM DVT DECAVANADATE FORMUL DVT O28 V10 6- RESIDUE DW0 49 CONECT N1 3 C2 C6 CAK CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 CAC CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 CAA CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT N10 3 CA0 CAP CAR CONECT CA0 4 N10 CAL HA0 HA0A CONECT CAA 4 N7 HAA HAAA HAAB CONECT CAB 4 NAX HAB HABA HABB CONECT CAC 4 N3 HAC HACA HACB CONECT CAD 4 NAZ HAD HADA HADB CONECT OAF 1 CAP CONECT OAH 1 CAR CONECT CAJ 3 NAN NAX HAJ CONECT CAK 4 N1 CAL HAK HAKA CONECT CAL 4 CA0 CAK HAL HALA CONECT NAN 2 CAJ CAT CONECT CAP 3 N10 OAF CAV CONECT CAR 3 N10 OAH NAZ CONECT CAT 3 NAN CAV NAZ CONECT CAV 3 CAP CAT NAX CONECT NAX 3 CAB CAJ CAV CONECT NAZ 3 CAD CAR CAT CONECT H8 1 C8 CONECT HA0 1 CA0 CONECT HA0A 1 CA0 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET DW0 49 HETSYN DW0 BISDIONIN C; 1-[3-(3,7-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRA HETSYN 2 DW0 HYDRO-1H-PURIN-1-YL)PROPYL]-3,7-DIMETHYL-2,3,6,7-TETRAH HETSYN 3 DW0 YDRO-1H-PURINE-2,6-DIONE HETNAM DW0 1,1'-PROPANE-1,3-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PU HETNAM 2 DW0 RINE-2,6-DIONE) FORMUL DW0 C17 H20 N8 O4 RESIDUE DW1 44 CONECT O11 1 C10 CONECT C10 2 O11 RU CONECT RU 4 C10 C13 N20 N18 CONECT C12 3 C13 C17 H12 CONECT C13 4 RU C12 C14 H13 CONECT C14 3 C13 C16 H14 CONECT C16 3 C14 C17 H16 CONECT C17 3 C12 C16 H17 CONECT N20 3 RU C6 C7 CONECT C6 3 N20 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT N18 3 RU C22 C21 CONECT C22 3 N18 C27 C23 CONECT C27 3 C22 C26 C28 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 O15 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT O15 2 C25 HO15 CONECT C28 3 C27 C21 C29 CONECT C21 3 N18 C28 C7 CONECT C7 3 N20 C21 C3 CONECT C3 3 C4 C7 C2 CONECT C29 3 C28 C2 C30 CONECT C2 3 C3 C29 C1 CONECT C30 3 C29 O8 N19 CONECT O8 1 C30 CONECT N19 3 C30 C1 HN19 CONECT C1 3 C2 N19 O9 CONECT O9 1 C1 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO15 1 O15 CONECT HN19 1 N19 END HET DW1 44 HETNAM DW1 Ruthenium pyridocarbazole FORMUL DW1 C23 H13 N3 O4 Ru1 RESIDUE DW2 44 CONECT O11 1 C10 CONECT C10 2 O11 RU18 CONECT C12 4 RU18 C13 C17 H121 CONECT C13 4 RU18 C12 C14 H131 CONECT C14 4 RU18 C13 C16 H141 CONECT C16 4 RU18 C14 C17 H161 CONECT C17 4 RU18 C12 C16 H13 CONECT N21 3 RU18 C6 C7 CONECT C6 3 N21 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT N19 3 RU18 C23 C22 CONECT C23 3 N19 C28 C24 CONECT C28 3 C23 C27 C29 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 O15 CONECT C25 3 C26 C24 H25 CONECT C24 3 C23 C25 H24 CONECT O15 2 C26 H15 CONECT C29 3 C28 C22 C30 CONECT C22 3 N19 C29 C7 CONECT C7 3 N21 C22 C3 CONECT C3 3 C4 C7 C2 CONECT C30 3 C29 C2 C31 CONECT C2 3 C3 C30 C1 CONECT C31 3 C30 O8 N20 CONECT O8 1 C31 CONECT N20 3 C31 C1 H20 CONECT C1 3 C2 N20 O9 CONECT O9 1 C1 CONECT H20 1 N20 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H15 1 O15 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H121 1 C12 CONECT H161 1 C16 CONECT H13 1 C17 END HET DW2 44 HETNAM DW2 RU-PYRIDOCARBAZOLE-2 FORMUL DW2 C23 H13 N3 O4 Ru1 RESIDUE DWA 45 CONECT C15 4 O14 H1 H2 H3 CONECT O14 2 C15 C2 CONECT C2 3 O14 C3 C1 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C1 3 C2 C6 H6 CONECT C6 3 C1 C5 H7 CONECT C5 3 C4 C6 C7 CONECT C7 4 C5 C19 N16 C8 CONECT C19 4 C7 O18 H8 H9 CONECT O18 2 C19 C17 CONECT C17 3 O18 N16 N20 CONECT N16 2 C7 C17 CONECT N20 3 C17 H10 H11 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H12 CONECT C9 3 C8 C10 H13 CONECT C10 3 C9 C11 H14 CONECT C11 3 C10 C12 H15 CONECT C12 3 C13 C11 C21 CONECT C21 3 C12 C26 C22 CONECT C26 3 C21 C25 H16 CONECT C25 3 C26 C24 H17 CONECT C24 3 C25 N23 H18 CONECT N23 2 C24 C22 CONECT C22 3 C21 N23 F27 CONECT F27 1 C22 CONECT H1 1 C15 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C1 CONECT H7 1 C6 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 N20 CONECT H11 1 N20 CONECT H12 1 C13 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C26 CONECT H17 1 C25 CONECT H18 1 C24 END HET DWA 45 HETNAM DWA (4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphe HETNAM 2 DWA nyl)-4,5-dihydro-1,3-oxazol-2-amine FORMUL DWA C21 H18 F1 N3 O2 RESIDUE DWB 45 CONECT F26 1 C20 CONECT C20 3 F26 C21 C14 CONECT C21 3 C20 C22 H1 CONECT C22 3 C21 C23 H2 CONECT C23 3 C22 CL2 C24 CONECT CL2 1 C23 CONECT C24 3 C23 C14 H3 CONECT C14 3 C20 C24 C12 CONECT C12 3 C14 C13 C11 CONECT C13 3 C12 C8 H4 CONECT C8 3 C13 C9 C7 CONECT C11 3 C12 C10 H5 CONECT C10 3 C11 C9 H6 CONECT C9 3 C8 C10 O25 CONECT O25 2 C9 C4 CONECT C4 3 O25 C3 C5 CONECT C3 3 C4 C2 H7 CONECT C2 3 C3 C1 H8 CONECT C1 3 C2 O28 C6 CONECT O28 2 C1 C29 CONECT C29 4 O28 H9 H10 H11 CONECT C6 3 C1 C5 H12 CONECT C5 3 C4 C6 C7 CONECT C7 4 C8 C5 C18 N15 CONECT C18 4 C7 O17 H13 H14 CONECT O17 2 C18 C16 CONECT C16 3 O17 N19 N15 CONECT N19 3 C16 H15 H16 CONECT N15 2 C7 C16 CONECT H1 1 C21 CONECT H2 1 C22 CONECT H3 1 C24 CONECT H4 1 C13 CONECT H5 1 C11 CONECT H6 1 C10 CONECT H7 1 C3 CONECT H8 1 C2 CONECT H9 1 C29 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H12 1 C6 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 N19 CONECT H16 1 N19 END HET DWB 45 HETNAM DWB (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-o HETNAM 2 DWB xazole-4,9'-xanthen]-2-amine FORMUL DWB C22 H16 Cl1 F1 N2 O3 RESIDUE DWC 40 CONECT O9 1 C1 CONECT C1 3 O9 C2 N20 CONECT C2 3 C1 C3 C30 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N21 H6 CONECT C7 3 C3 N21 C22 CONECT N21 3 C6 C7 OS CONECT C22 3 C7 N19 C29 CONECT N19 3 C22 OS C23 CONECT C17 3 OS C16 C12 CONECT C16 3 OS C17 C14 CONECT C14 3 OS C16 C13 CONECT C13 3 OS C14 C12 CONECT C12 4 OS C17 C13 H12 CONECT C10 2 OS O11 CONECT O11 1 C10 CONECT N20 3 C1 C31 HN20 CONECT C31 3 N20 O8 C30 CONECT O8 1 C31 CONECT C30 3 C2 C31 C29 CONECT C29 3 C22 C30 C28 CONECT C28 3 C29 C23 C27 CONECT C23 3 N19 C28 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 O15 C27 CONECT O15 2 C26 HO15 CONECT C27 3 C28 C26 H27 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO15 1 O15 CONECT H27 1 C27 END HET DWC 40 HETNAM DWC PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(CO) COMPLEX FORMUL DWC C23 H9 N3 O4 Os1 2+ RESIDUE DWD 52 CONECT C26 3 N27 C15 H1 CONECT N27 2 C26 C28 CONECT C28 3 N27 N29 H2 CONECT N29 2 C28 C30 CONECT C30 3 N29 C15 H3 CONECT C15 3 C26 C30 C1 CONECT C1 3 C15 C6 C2 CONECT C6 3 C1 C5 H4 CONECT C5 3 C6 C4 C10 CONECT C2 3 C1 C3 H5 CONECT C3 3 C2 C4 H6 CONECT C4 3 C5 C3 O7 CONECT O7 2 C4 C8 CONECT C8 3 O7 C11 C9 CONECT C11 3 C8 C12 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 O16 C14 CONECT O16 2 C13 C22 CONECT C22 4 O16 C23 H9 H10 CONECT C23 4 C22 C25 C24 H11 CONECT C25 4 C23 H12 H13 H14 CONECT C24 4 C23 H15 H16 H17 CONECT C14 3 C13 C9 H18 CONECT C9 3 C8 C14 C10 CONECT C10 4 C5 C9 C17 N20 CONECT C17 4 C10 O18 H19 H20 CONECT O18 2 C17 C19 CONECT C19 3 O18 N21 N20 CONECT N21 3 C19 H21 H22 CONECT N20 2 C10 C19 CONECT H1 1 C26 CONECT H2 1 C28 CONECT H3 1 C30 CONECT H4 1 C6 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C14 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 N21 CONECT H22 1 N21 END HET DWD 52 HETNAM DWD (4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3- HETNAM 2 DWD oxazole-4,9'-xanthen]-2-amine FORMUL DWD C23 H22 N4 O3 RESIDUE DWF 67 CONECT C4 3 C5 N3 OBC CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 N1 H2 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 SBP H3 H4 H5 CONECT SBP 4 CAA OAD OAE CAW CONECT OAD 1 SBP CONECT OAE 1 SBP CONECT CAW 4 SBP CBG H6 H7 CONECT CBG 3 CAW CAS CAJ CONECT CAS 3 CBG CBJ H8 CONECT CAJ 3 CBG CAH H9 CONECT CAH 3 CAJ CAK H10 CONECT CAK 3 CAH CBJ H11 CONECT CBJ 3 CAS CAK NBB CONECT NBB 3 CBJ C2 H12 CONECT C2 3 N1 N3 NBB CONECT OBC 2 C4 CBN CONECT CBN 3 OBC CBK CAR CONECT CBK 3 CBN FAG CAT CONECT FAG 1 CBK CONECT CAT 3 CBK CBI H13 CONECT CAR 3 CBN CAQ H14 CONECT CAQ 3 CAR CBI H15 CONECT CBI 3 CAT CAQ NBA CONECT NBA 3 CBI CBE H16 CONECT CBE 3 NBA OAC CBO CONECT OAC 1 CBE CONECT CBO 4 CBE CAU CAV CBD CONECT CAU 4 CBO CAV H17 H18 CONECT CAV 4 CBO CAU H19 H20 CONECT CBD 3 CBO OAB NAZ CONECT OAB 1 CBD CONECT NAZ 3 CBD CBH H21 CONECT CBH 3 NAZ CAO CAP CONECT CAO 3 CBH CAM H22 CONECT CAM 3 CAO CBF H23 CONECT CBF 3 CAM FAF CAN CONECT FAF 1 CBF CONECT CAN 3 CBF CAP H24 CONECT CAP 3 CBH CAN H25 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAW CONECT H7 1 CAW CONECT H8 1 CAS CONECT H9 1 CAJ CONECT H10 1 CAH CONECT H11 1 CAK CONECT H12 1 NBB CONECT H13 1 CAT CONECT H14 1 CAR CONECT H15 1 CAQ CONECT H16 1 NBA CONECT H17 1 CAU CONECT H18 1 CAU CONECT H19 1 CAV CONECT H20 1 CAV CONECT H21 1 NAZ CONECT H22 1 CAO CONECT H23 1 CAM CONECT H24 1 CAN CONECT H25 1 CAP END HET DWF 67 HETNAM DWF N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}am HETNAM 2 DWF ino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclo HETNAM 3 DWF propane-1,1-dicarboxamide FORMUL DWF C29 H25 F2 N5 O5 S1 RESIDUE DWH 37 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 N9 N14 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 N12 CONECT N11 3 C10 C15 HN11 CONECT N12 2 C10 C13 CONECT C13 3 N12 CL13 N14 CONECT CL13 1 C13 CONECT N14 2 C8 C13 CONECT C15 4 N11 C16 H15 H15A CONECT C16 3 C15 O17 O18 CONECT C17 4 O17 H17 H17A H17B CONECT O17 2 C16 C17 CONECT O18 1 C16 CONECT HN11 1 N11 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN1A 1 N1 END HET DWH 37 HETNAM DWH methyl N-{4-chloro-6-[(4-sulfamoylphenyl)amino]-1,3,5-t HETNAM 2 DWH riazin-2-yl}glycinate FORMUL DWH C12 H13 Cl1 N6 O4 S1 RESIDUE DWN 59 CONECT O4 1 C4 CONECT C4 3 O4 C5 C3 CONECT C5 4 C4 C6 O5 H1 CONECT C6 4 C5 H2 H3 H4 CONECT O5 2 C5 C1 CONECT C3 4 C4 N3 C2 H5 CONECT N3 3 C3 H6 H7 CONECT C2 4 C3 C1 H9 H10 CONECT C1 4 O5 C2 O1 H11 CONECT O1 2 C1 P2 CONECT P2 4 O1 O3P O4P OPP CONECT O3P 2 P2 H12 CONECT O4P 1 P2 CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5X CONECT O1P 2 P H13 CONECT O2P 1 P CONECT O5X 2 P C5X CONECT C5X 4 O5X C4X H14 H15 CONECT C4X 4 C5X O4X C3X H16 CONECT O4X 2 C4X C1X CONECT C3X 4 C4X O3X C2X H17 CONECT O3X 2 C3X H18 CONECT C2X 4 C3X C1X H19 H20 CONECT C1X 4 O4X C2X N11 H21 CONECT N11 3 C1X C21 C61 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H22 CONECT C61 3 N11 C51 H23 CONECT C51 3 C61 C5A C41 CONECT C5A 4 C51 H24 H25 H26 CONECT C41 3 N31 C51 O41 CONECT O41 1 C41 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C3 CONECT H6 1 N3 CONECT H7 1 N3 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 C1 CONECT H12 1 O3P CONECT H13 1 O1P CONECT H14 1 C5X CONECT H15 1 C5X CONECT H16 1 C4X CONECT H17 1 C3X CONECT H18 1 O3X CONECT H19 1 C2X CONECT H20 1 C2X CONECT H21 1 C1X CONECT H22 1 N31 CONECT H23 1 C61 CONECT H24 1 C5A CONECT H25 1 C5A CONECT H26 1 C5A END HET DWN 59 HETNAM DWN (2R,4S,6R)-4-amino-6-methyl-5-oxotetrahydro-2H-pyran-2- HETNAM 2 DWN yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihy HETNAM 3 DWN dropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihyd HETNAM 4 DWN rogen diphosphate FORMUL DWN C16 H25 N3 O13 P2 RESIDUE DWV 37 CONECT CAK 4 CAI NAV H1 H2 CONECT CAI 4 CAK NAU H3 H4 CONECT NAU 3 CAI CAA CAJ CONECT CAA 4 NAU H6 H7 H8 CONECT CAJ 4 NAU CAL H9 H10 CONECT CAL 4 CAJ NAV H11 H12 CONECT NAV 3 CAK CAL CAR CONECT CAR 3 NAV SAN NAM CONECT SAN 2 CAR CAT CONECT NAM 2 CAR CAS CONECT CAS 3 NAM OAB CAT CONECT OAB 1 CAS CONECT CAT 3 SAN CAS CAE CONECT CAE 3 CAT CAO H13 CONECT CAO 3 CAE CAH CAF CONECT CAH 3 CAO CAQ H15 CONECT CAQ 3 CAH CLD CAP CONECT CLD 1 CAQ CONECT CAP 3 CAQ CLC CAG CONECT CLC 1 CAP CONECT CAG 3 CAP CAF H16 CONECT CAF 3 CAO CAG H17 CONECT H1 1 CAK CONECT H2 1 CAK CONECT H3 1 CAI CONECT H4 1 CAI CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAJ CONECT H10 1 CAJ CONECT H11 1 CAL CONECT H12 1 CAL CONECT H13 1 CAE CONECT H15 1 CAH CONECT H16 1 CAG CONECT H17 1 CAF END HET DWV 37 HETNAM DWV (5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1 HETNAM 2 DWV -yl)-1,3-thiazol-4(5H)-one FORMUL DWV C15 H15 Cl2 N3 O1 S1 RESIDUE DWW 51 CONECT CBB 3 CAV C1 C5 CONECT CAV 4 CBB NAS H4 H5 CONECT NAS 3 CAV CAT CAR CONECT CAT 4 NAS CAU H7 H8 CONECT CAU 4 CAT NAP H9 H10 CONECT CAR 4 NAS CAQ H11 H12 CONECT CAQ 4 CAR NAP H13 H14 CONECT NAP 3 CAU CAQ CAJ CONECT CAJ 3 NAP SAI NAK CONECT SAI 2 CAJ CAH CONECT NAK 2 CAJ CAL CONECT CAL 3 NAK OAO CAH CONECT OAO 1 CAL CONECT CAH 3 SAI CAL CAG CONECT CAG 3 CAH CAF H15 CONECT CAF 3 CAG CAA CAE CONECT CAA 3 CAF CAB H17 CONECT CAB 3 CAA CLN CAC CONECT CLN 1 CAB CONECT CAC 3 CAB CLM CAD CONECT CLM 1 CAC CONECT CAD 3 CAC CAE H24 CONECT CAE 3 CAF CAD H25 CONECT H4 1 CAV CONECT H5 1 CAV CONECT H7 1 CAT CONECT H8 1 CAT CONECT H9 1 CAU CONECT H10 1 CAU CONECT H11 1 CAR CONECT H12 1 CAR CONECT H13 1 CAQ CONECT H14 1 CAQ CONECT H15 1 CAG CONECT H17 1 CAA CONECT H24 1 CAD CONECT H25 1 CAE CONECT C1 3 CBB C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H6 CONECT C5 3 CBB C4 B1 CONECT B1 3 C5 O1 O2 CONECT O1 2 B1 H16 CONECT O2 2 B1 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C4 CONECT H16 1 O1 CONECT H18 1 O2 END HET DWW 51 HETNAM DWW [2-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihy HETNAM 2 DWW dro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boron HETNAM 3 DWW ic acid FORMUL DWW C21 H20 B1 Cl2 N3 O3 S1 RESIDUE DWX 51 CONECT OBD 2 BBC H1 CONECT BBC 3 OBD OBE CAZ CONECT OBE 2 BBC H2 CONECT CAZ 3 BBC CBA CAY CONECT CBA 3 CAZ CBB H3 CONECT CAY 3 CAZ CAX H4 CONECT CAX 3 CAY CAW H5 CONECT CAW 3 CAX CBB H6 CONECT CBB 3 CBA CAW CAV CONECT CAV 4 CBB NAS H7 H8 CONECT NAS 3 CAV CAT CAR CONECT CAT 4 NAS CAU H10 H11 CONECT CAU 4 CAT NAP H12 H13 CONECT CAR 4 NAS CAQ H14 H15 CONECT CAQ 4 CAR NAP H16 H17 CONECT NAP 3 CAU CAQ CAJ CONECT CAJ 3 NAP SAI NAK CONECT SAI 2 CAJ CAH CONECT NAK 2 CAJ CAL CONECT CAL 3 NAK OAO CAH CONECT OAO 1 CAL CONECT CAH 3 SAI CAL CAG CONECT CAG 3 CAH CAF H18 CONECT CAF 3 CAG CAA CAE CONECT CAA 3 CAF CAB H20 CONECT CAB 3 CAA CLN CAC CONECT CLN 1 CAB CONECT CAC 3 CAB CLM CAD CONECT CLM 1 CAC CONECT CAD 3 CAC CAE H21 CONECT CAE 3 CAF CAD H22 CONECT H1 1 OBD CONECT H2 1 OBE CONECT H3 1 CBA CONECT H4 1 CAY CONECT H5 1 CAX CONECT H6 1 CAW CONECT H7 1 CAV CONECT H8 1 CAV CONECT H10 1 CAT CONECT H11 1 CAT CONECT H12 1 CAU CONECT H13 1 CAU CONECT H14 1 CAR CONECT H15 1 CAR CONECT H16 1 CAQ CONECT H17 1 CAQ CONECT H18 1 CAG CONECT H20 1 CAA CONECT H21 1 CAD CONECT H22 1 CAE END HET DWX 51 HETNAM DWX [3-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihy HETNAM 2 DWX dro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boron HETNAM 3 DWX ic acid FORMUL DWX C21 H20 B1 Cl2 N3 O3 S1 RESIDUE DWY 51 CONECT CAA 3 CAB CAF H1 CONECT CAB 3 CAA CLN CAC CONECT CLN 1 CAB CONECT CAC 3 CAB CLM CAD CONECT CLM 1 CAC CONECT CAD 3 CAC CAE H2 CONECT CAE 3 CAD CAF H3 CONECT CAF 3 CAA CAE CAG CONECT CAG 3 CAF CAH H4 CONECT CAH 3 CAG SAI CAL CONECT SAI 2 CAH CAJ CONECT CAL 3 CAH OAO NAK CONECT OAO 1 CAL CONECT NAK 2 CAL CAJ CONECT CAJ 3 SAI NAK NAP CONECT NAP 3 CAJ CAU CAQ CONECT CAU 4 NAP CAT H6 H7 CONECT CAT 4 CAU NAS H8 H9 CONECT CAQ 4 NAP CAR H10 H11 CONECT CAR 4 CAQ NAS H12 H13 CONECT NAS 3 CAT CAR CAV CONECT CAV 4 NAS CBB H15 H16 CONECT CBB 3 CAV CAW CBA CONECT CAW 3 CBB CAX H17 CONECT CAX 3 CAW CAY H18 CONECT CAY 3 CAX BBC CAZ CONECT BBC 3 CAY OBE OBD CONECT OBE 2 BBC H19 CONECT OBD 2 BBC H20 CONECT CAZ 3 CAY CBA H21 CONECT CBA 3 CBB CAZ H22 CONECT H1 1 CAA CONECT H2 1 CAD CONECT H3 1 CAE CONECT H4 1 CAG CONECT H6 1 CAU CONECT H7 1 CAU CONECT H8 1 CAT CONECT H9 1 CAT CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAR CONECT H13 1 CAR CONECT H15 1 CAV CONECT H16 1 CAV CONECT H17 1 CAW CONECT H18 1 CAX CONECT H19 1 OBE CONECT H20 1 OBD CONECT H21 1 CAZ CONECT H22 1 CBA END HET DWY 51 HETNAM DWY [4-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihy HETNAM 2 DWY dro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boron HETNAM 3 DWY ic acid FORMUL DWY C21 H20 B1 Cl2 N3 O3 S1 RESIDUE DWZ 53 CONECT CBE 4 NBC HBE HBEA HBEB CONECT NBC 3 CBE CBD C CONECT CBD 4 NBC HBD HBDA HBDB CONECT C 3 NBC O CA CONECT O 1 C CONECT CA 4 C CB N HA CONECT CB 4 CA CG HB HBA CONECT N 3 CA CD HN CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD SAK HG CONECT SAK 2 CG CAI CONECT CAI 4 SAK CAH CAL HAI CONECT CAH 4 CAI CAS CAD HAH CONECT CAS 4 CAH HAS HASA HASB CONECT CAL 3 CAI CAM NAJ CONECT CAM 3 CAL OAT OAU CONECT OAT 1 CAM CONECT OAU 2 CAM HOAU CONECT NAJ 2 CAL CAD CONECT CAD 4 CAH NAJ CAB HAD CONECT CAB 4 CAD CAE CAA HAB CONECT CAE 4 CAB CAF OAG HAE CONECT CAF 4 CAE HAF HAFA HAFB CONECT OAG 2 CAE HOAG CONECT CAA 3 CAB OAC HAA CONECT OAC 1 CAA CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBEB 1 CBE CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBDB 1 CBD CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HN 1 N CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HOAU 1 OAU CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HOAG 1 OAG CONECT HAA 1 CAA END HET DWZ 53 HETNAM DWZ (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin- HETNAM 2 DWZ 3-yl]sulfanyl}-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-m HETNAM 3 DWZ ethyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid FORMUL DWZ C17 H27 N3 O5 S1 RESIDUE DX1 36 CONECT C5 3 C6 N4 C13 CONECT N7 2 C6 C8 CONECT C2 3 N1 N12 C3 CONECT N1 2 C2 C10 CONECT C6 3 C5 N7 C16 CONECT N11 3 C10 HN11 HN1A CONECT C10 3 N1 N11 N9 CONECT N12 3 C2 HN12 HN1B CONECT N9 2 C10 C8 CONECT C8 3 N7 N9 C3 CONECT C16 4 C6 C17 C18 H16 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT N4 2 C5 C3 CONECT C3 3 C2 C8 N4 CONECT C13 4 C5 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET DX1 36 HETNAM DX1 6,7-bis(1-methylethyl)pteridine-2,4-diamine FORMUL DX1 C12 H18 N6 RESIDUE DX2 30 CONECT C4 3 N3 C4A N4 CONECT C6 3 C7 CAN N5 CONECT C7 3 C6 N8 NAB CONECT N1 2 C2 C8A CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C4 C2 CONECT CAG 3 CAE CAN HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAF CAN HAH CONECT CAN 3 C6 CAG CAH CONECT N5 2 C6 C4A CONECT C4A 3 C4 N5 C8A CONECT N4 3 C4 HN4 HN4A CONECT C2 3 N1 N2 N3 CONECT C8A 3 N1 C4A N8 CONECT N8 2 C7 C8A CONECT NAB 3 C7 HNAB HNAA CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HNAB 1 NAB CONECT HNAA 1 NAB END HET DX2 30 HETNAM DX2 6-phenylpteridine-2,4,7-triamine FORMUL DX2 C12 H11 N7 RESIDUE DX3 29 CONECT C4 3 C5 N3 NAI CONECT C5 3 C4 C6 NAF CONECT C6 3 C5 N1 NAE CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT NAI 3 C4 CAO HNAI CONECT CAO 4 NAI CAB CAC CAJ CONECT CAB 4 CAO HAB HABA HABB CONECT CAC 4 CAO HAC HACA HACB CONECT CAJ 3 CAO CAA NAF CONECT CAA 4 CAJ HAA HAAA HAAB CONECT NAF 2 C5 CAJ CONECT C2 3 N1 N3 NAD CONECT NAD 3 C2 HNAD HNAA CONECT NAE 3 C6 HNAE HNAB CONECT HNAI 1 NAI CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HNAE 1 NAE CONECT HNAB 1 NAE END HET DX3 29 HETNAM DX3 6,7,7-trimethyl-7,8-dihydropteridine-2,4-diamine FORMUL DX3 C9 H14 N6 RESIDUE DX4 16 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 S6 CONECT C8 3 N9 N7 H8 CONECT N1 3 C6 C2 H5 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C4 C2 CONECT C2 3 N1 N2 N3 CONECT N9 3 C4 C8 HN9 CONECT N7 2 C5 C8 CONECT S6 1 C6 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN9 1 N9 CONECT H5 1 N1 END HET DX4 16 HETNAM DX4 2-amino-1,9-dihydro-6H-purine-6-thione FORMUL DX4 C5 H5 N5 S1 RESIDUE DX5 27 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET DX5 27 HETSYN DX5 D-HYLITOL-5-PHOSPHATE HETNAM DX5 D-XYLITOL-5-PHOSPHATE FORMUL DX5 C5 H13 O8 P1 RESIDUE DX6 33 CONECT CAF 3 CAD CAN HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAE CAN HAG CONECT CAN 3 CAF CAG CAI CONECT CAI 4 CAN CAJ HAI HAIA CONECT CAJ 4 CAI CAP HAJ HAJA CONECT CAP 3 CAJ CAH CAS CONECT CAH 3 CAP NAL HAH CONECT NAL 3 CAH CAR HNAL CONECT CAR 3 NAL NAK CAS CONECT NAK 2 CAR CAO CONECT CAS 3 CAP CAR CAQ CONECT CAQ 3 CAS OAB NAM CONECT OAB 1 CAQ CONECT NAM 3 CAQ CAO HNAM CONECT CAO 3 NAK NAM NAA CONECT NAA 3 CAO HNAA HNAB CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAH 1 CAH CONECT HNAL 1 NAL CONECT HNAM 1 NAM CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET DX6 33 HETNAM DX6 2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d] HETNAM 2 DX6 pyrimidin-4-one FORMUL DX6 C14 H14 N4 O1 RESIDUE DX7 28 CONECT CAH 3 CAF CAN HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAI HAG CONECT CAI 3 CAG CAN HAI CONECT CAN 3 CAH CAI CAP CONECT CAP 3 CAN NAL CAO CONECT NAL 3 CAP CAR HNAL CONECT CAR 3 NAL NAJ CAS CONECT NAJ 2 CAR CAM CONECT CAM 3 NAJ NAB NAK CONECT NAB 3 CAM HNAB HNAA CONECT NAK 3 CAM CAQ HNAK CONECT CAQ 3 NAK OAC CAS CONECT OAC 1 CAQ CONECT CAS 3 CAR CAQ CAO CONECT CAO 3 CAP CAS CAD CONECT CAD 2 CAO NAA CONECT NAA 1 CAD CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HNAL 1 NAL CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HNAK 1 NAK END HET DX7 28 HETNAM DX7 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyr HETNAM 2 DX7 imidine-5-carbonitrile FORMUL DX7 C13 H9 N5 O1 RESIDUE DX8 32 CONECT CAA 4 OAM HAA HAAA HAAB CONECT OAM 2 CAA CAO CONECT CAO 3 OAM CAG CAF CONECT CAG 3 CAO CAI HAG CONECT CAI 3 CAG CAP HAI CONECT CAF 3 CAO CAH HAF CONECT CAH 3 CAF CAP HAH CONECT CAP 3 CAI CAH CAR CONECT CAR 3 CAP NAL CAQ CONECT NAL 3 CAR CAT HNAL CONECT CAT 3 NAL NAJ CAU CONECT NAJ 2 CAT CAN CONECT CAN 3 NAJ NAC NAK CONECT NAC 3 CAN HNAC HNAA CONECT NAK 3 CAN CAS HNAK CONECT CAS 3 NAK OAD CAU CONECT OAD 1 CAS CONECT CAU 3 CAT CAS CAQ CONECT CAQ 3 CAR CAU CAE CONECT CAE 2 CAQ NAB CONECT NAB 1 CAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HNAL 1 NAL CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAK 1 NAK END HET DX8 32 HETNAM DX8 2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrol HETNAM 2 DX8 o[2,3-d]pyrimidine-5-carbonitrile FORMUL DX8 C14 H11 N5 O2 RESIDUE DX9 61 CONECT C12 3 C13 C8 H12 CONECT C13 3 C12 C11 C14 CONECT C11 3 C13 C10 H11 CONECT C10 3 C11 C7 H10 CONECT C7 3 C10 C6 C8 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C9 C2 CONECT C9 3 C4 C8 H9 CONECT C8 3 C12 C7 C9 CONECT C2 3 C4 N2 N1 CONECT N2 2 C2 HN21 CONECT N1 3 C2 HN12 HN11 CONECT C14 4 C13 C15 H141 H142 CONECT C22 3 O23 O24 C15 CONECT O23 1 C22 CONECT O24 2 C22 HO4 CONECT C15 4 C14 C22 C16 H15 CONECT N28 3 C27 C29 C31 CONECT C27 4 N28 C26 H227 H127 CONECT C26 4 C27 C30 O25 H26 CONECT C30 4 C26 C29 H130 H230 CONECT C29 4 N28 C30 H129 H229 CONECT C31 3 N28 N32 C33 CONECT N32 2 C31 HN31 CONECT C33 4 C31 H331 H332 H333 CONECT C21 3 C20 C16 H21 CONECT C20 3 C21 C19 H20 CONECT C17 3 C18 C16 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 O25 CONECT O25 2 C26 C19 CONECT C16 3 C15 C21 C17 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H227 1 C27 CONECT HN21 1 N2 CONECT HN12 1 N1 CONECT HN11 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO4 1 O24 CONECT H15 1 C15 CONECT H127 1 C27 CONECT H130 1 C30 CONECT H129 1 C29 CONECT H229 1 C29 CONECT HN31 1 N32 CONECT H230 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H26 1 C26 END HET DX9 61 HETSYN DX9 DX9056A HETNAM DX9 (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[ HETNAM 2 DX9 (1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic HETNAM 3 DX9 acid FORMUL DX9 C26 H28 N4 O3 RESIDUE DXA 61 CONECT C1 3 O1 C9A C2 CONECT O1 1 C1 CONECT C9A 3 C1 C4A C9 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C1' H3 CONECT C4 4 C3 C4A H4A H4E CONECT C4A 3 C9A C4 C10 CONECT C10 3 C4A C5A H10 CONECT C5A 3 C10 C5 C8A CONECT C5 3 C5A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C6' CONECT C8 3 C7 O8 C8A CONECT O8 2 C8 HO8 CONECT C8A 3 C5A C8 C9 CONECT C9 3 C9A C8A O9 CONECT O9 2 C9 HO9 CONECT CME 4 O1' H11 H12 H13 CONECT C6' 4 C7 C7' C8' H6' CONECT C1' 4 C3 O1' C2' H1' CONECT O1' 2 CME C1' CONECT C2' 3 C1' O2' C3' CONECT O2' 1 C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4 CONECT C5' 4 C4' H51 H52 H53 CONECT C7' 4 C6' H71 H72 H73 CONECT C8' 4 C6' C9' H81 H82 CONECT C9' 4 C8' H91 H92 H93 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4A 1 C4 CONECT H4E 1 C4 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H11 1 CME CONECT H12 1 CME CONECT H13 1 CME CONECT H6' 1 C6' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT HO4 1 O4' CONECT H51 1 C5' CONECT H52 1 C5' CONECT H53 1 C5' CONECT H71 1 C7' CONECT H72 1 C7' CONECT H73 1 C7' CONECT H81 1 C8' CONECT H82 1 C8' CONECT H91 1 C9' CONECT H92 1 C9' CONECT H93 1 C9' END HET DXA 61 HETNAM DXA 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR HETNAM 2 DXA OXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE FORMUL DXA C24 H30 O7 RESIDUE DXB 52 CONECT C1 3 O1 C9A C2 CONECT O1 1 C1 CONECT C9A 3 C1 C4A C9 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C1S H3 CONECT C4 4 C3 C4A H4A H4E CONECT C4A 3 C9A C4 C10 CONECT C10 3 C4A C5A H10 CONECT C5A 3 C10 C5 C8A CONECT C5 3 C5A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CC7 C8 CONECT CC7 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 O8 C8A CONECT O8 2 C8 HO8 CONECT C8A 3 C5A C8 C9 CONECT C9 3 C9A C8A O9 CONECT O9 2 C9 HO9 CONECT CME 4 O1S HM11 HM12 HM13 CONECT C1S 4 C3 O1S C2S HS1 CONECT O1S 2 CME C1S CONECT C2S 3 C1S O2S C3S CONECT O2S 1 C2S CONECT C3S 4 C2S O3S C4S HS3 CONECT O3S 2 C3S HO3 CONECT C4S 4 C3S O4S C5S HS4 CONECT O4S 2 C4S HO4 CONECT C5S 4 C4S HM51 HM52 HM53 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4A 1 C4 CONECT H4E 1 C4 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HM71 1 CC7 CONECT HM72 1 CC7 CONECT HM73 1 CC7 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT HM11 1 CME CONECT HM12 1 CME CONECT HM13 1 CME CONECT HS1 1 C1S CONECT HS3 1 C3S CONECT HO3 1 O3S CONECT HS4 1 C4S CONECT HO4 1 O4S CONECT HM51 1 C5S CONECT HM52 1 C5S CONECT HM53 1 C5S END HET DXB 52 HETNAM DXB 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR HETNAM 2 DXB OXYPENTYL)-8,9-DIHYDROXY-7-METHYL-ANTHRACENE FORMUL DXB C21 H24 O7 RESIDUE DXC 68 CONECT C1 4 C2 C6 O2 H1 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 C10 C18 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C1 C5 H62 H61 CONECT C7 4 C3 C8 H72 H71 CONECT C8 4 C7 C9 H82 H81 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C4 C9 C14 H10 CONECT C11 4 C9 C12 C15 H11 CONECT C12 4 C11 C13 C17 C20 CONECT C13 4 C12 C14 O1 H13 CONECT C14 4 C10 C13 H142 H141 CONECT C15 4 C11 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C12 C16 C19 H17 CONECT C18 4 C4 H183 H182 H181 CONECT C19 4 C17 C21 C24 H19 CONECT O1 2 C13 H1O1 CONECT O2 2 C1 H2 CONECT C20 4 C12 H203 H202 H201 CONECT C21 4 C19 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 3 C22 O3 O4 CONECT O3 1 C23 CONECT O4 2 C23 HO4 CONECT C24 4 C19 H243 H242 H241 CONECT H1 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H3 1 C3 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H17 1 C17 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H19 1 C19 CONECT H1O1 1 O1 CONECT H2 1 O2 CONECT H203 1 C20 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT HO4 1 O4 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 END HET DXC 68 HETSYN DXC DEOXYCHOLIC ACID HETNAM DXC (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID FORMUL DXC C24 H40 O4 RESIDUE DXD 26 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C6' C3' H4' CONECT C1' 4 C6' O6' C2' H1' CONECT C6' 4 C4' C1' H6'1 H6'2 CONECT O6' 2 C1' H7' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7' 1 O6' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET DXD 26 HETNAM DXD (1S,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL FORMUL DXD C6 H13 O6 P1 RESIDUE DXE 16 CONECT C4 4 O2 H41 H42 H43 CONECT O2 2 C4 C3 CONECT C3 4 O2 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 C1 CONECT C1 4 O1 H11 H12 H13 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET DXE 16 HETNAM DXE 1,2-DIMETHOXYETHANE FORMUL DXE C4 H10 O2 RESIDUE DXF 47 CONECT C 3 O CA H1 CONECT N 3 CA CAW H3 CONECT O 1 C CONECT CA 4 C N CB H5 CONECT CB 4 CA NAP SAT H6 CONECT CAA 4 OAQ H7 H8 H9 CONECT NAB 3 CAU H10 H11 CONECT OAD 1 CAU CONECT OAE 2 CAV H12 CONECT OAF 1 CAW CONECT OAG 1 CAV CONECT CAI 3 CAJ CAK H13 CONECT CAJ 3 CAI OAS H14 CONECT CAK 3 CAI CBA H15 CONECT CAL 4 OAR CAX H16 H2 CONECT CAM 4 SAT CAX H17 H18 CONECT NAN 2 OAQ CAY CONECT NAP 3 CB CAZ H4 CONECT OAQ 2 CAA NAN CONECT OAR 2 CAL CAU CONECT OAS 2 CAJ CBA CONECT SAT 2 CB CAM CONECT CAU 3 NAB OAD OAR CONECT CAV 3 OAE OAG CAZ CONECT CAW 3 N OAF CAY CONECT CAX 3 CAL CAM CAZ CONECT CAY 3 NAN CAW CBA CONECT CAZ 3 NAP CAV CAX CONECT CBA 3 CAK OAS CAY CONECT H1 1 C CONECT H3 1 N CONECT H5 1 CA CONECT H6 1 CB CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 NAB CONECT H11 1 NAB CONECT H12 1 OAE CONECT H13 1 CAI CONECT H14 1 CAJ CONECT H15 1 CAK CONECT H16 1 CAL CONECT H17 1 CAM CONECT H18 1 CAM CONECT H2 1 CAL CONECT H4 1 NAP END HET DXF 47 HETSYN DXF Cefuroxime, bound form HETNAM DXF (2R)-5-[(carbamoyloxy)methyl]-2-[(1R)-1-{[(2Z)-2-(furan HETNAM 2 DXF -2-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-3,6-di HETNAM 3 DXF hydro-2H-1,3-thiazine-4-carboxylic acid FORMUL DXF C16 H18 N4 O8 S1 RESIDUE DXG 21 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 C5 H41 H42 CONECT O5 2 C5 HO51 CONECT C5 4 C4 O5 C6 H51 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 1 C6 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO51 1 O5 CONECT H51 1 C5 END HET DXG 21 HETNAM DXG 4-DEOXYGLUCARATE FORMUL DXG C6 H8 O7 2- RESIDUE DXI 66 CONECT O1 2 C20 C21 CONECT O2 2 C17 C23 CONECT O3 2 C21 C22 CONECT O4 2 C23 C30 CONECT O5 2 C25 C32 CONECT O6 2 C18 HO6 CONECT O7 2 C19 HO7 CONECT O8 2 C24 HO8 CONECT O9 2 C26 HO9 CONECT O10 2 C27 HO10 CONECT O11 2 C28 HO11 CONECT O12 2 C29 HO12 CONECT O13 2 C31 HO13 CONECT O14 2 C32 HO14 CONECT O15 2 C33 HO15 CONECT O16 2 C34 HO16 CONECT C17 4 O2 C18 C20 H17 CONECT C18 4 O6 C17 C19 H18 CONECT C19 4 O7 C18 C21 H19 CONECT C20 4 O1 C17 C31 H20 CONECT C21 4 O1 O3 C19 H21 CONECT C22 4 O3 C24 C25 H22 CONECT C23 4 O2 O4 C26 H23 CONECT C24 4 O8 C22 C29 H24 CONECT C25 4 O5 C22 C33 H25 CONECT C26 4 O9 C23 C27 H26 CONECT C27 4 O10 C26 C28 H27 CONECT C28 4 O11 C27 C30 H28 CONECT C29 4 O12 C24 C32 H29 CONECT C30 4 O4 C28 C34 H30 CONECT C31 4 O13 C20 H31 H31A CONECT C32 4 O5 O14 C29 H32 CONECT C33 4 O15 C25 H33 H33A CONECT C34 4 O16 C30 H34 H34A CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT HO10 1 O10 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT HO14 1 O14 CONECT HO15 1 O15 CONECT HO16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 END HET DXI 66 HETNAM DXI beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1 HETNAM 2 DXI ->4)-alpha-D-glucopyranose FORMUL DXI C18 H32 O16 RESIDUE DXL 20 CONECT OAA 2 CAF HOAA CONECT OAB 2 CAG HOAB CONECT OAC 2 CAI HOAC CONECT OAD 2 CAJ HOAD CONECT OAE 1 CAF CONECT CAF 3 OAA OAE CAG CONECT CAG 4 OAB CAF CAH HAG CONECT CAH 4 CAG CAI OAL HAH CONECT CAI 4 OAC CAH CAJ HAI CONECT CAJ 3 OAD CAI OAK CONECT OAK 1 CAJ CONECT OAL 2 CAH HOAL CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HOAL 1 OAL END HET DXL 20 HETSYN DXL m-Xylarate HETNAM DXL D-xylaric acid FORMUL DXL C5 H8 O7 RESIDUE DXN 26 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C6' C3' H4' CONECT C1' 4 C6' O6' C2' H1' CONECT C6' 4 C4' C1' H6'1 H6'2 CONECT O6' 2 C1' H7' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7' 1 O6' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET DXN 26 HETNAM DXN (1R,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL FORMUL DXN C6 H13 O6 P1 RESIDUE DXO 43 CONECT C11 4 C10 H111 H112 H113 CONECT C10 3 C11 C9 C4 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C5 H7 CONECT C5 3 C7 C6 C4 CONECT C6 4 C5 H61C H62C H63C CONECT C4 3 C10 C5 C3 CONECT C3 3 C4 N2 N1 CONECT N2 2 C3 C1 CONECT C1 3 N2 S N CONECT S 2 C1 C CONECT C 4 S HC1 HC2 HC3 CONECT N1 2 C3 C2 CONECT C2 3 N1 N N3 CONECT N 2 C1 C2 CONECT N3 3 C2 C15 C12 CONECT C15 4 N3 C14 H151 H152 CONECT C14 4 C15 N4 H141 H142 CONECT N4 3 C14 C13 H4 CONECT C13 4 N4 C12 H131 H132 CONECT C12 4 N3 C13 H121 H122 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H4 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 END HET DXO 43 HETNAM DXO 2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN- HETNAM 2 DXO 1-YL)-1,3,5-TRIAZINE FORMUL DXO C16 H21 N5 S1 RESIDUE DXP 24 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 O5 H51 H52 CONECT O2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P CONECT P 4 O5 O2P O1P O3P CONECT O2P 2 P HOP2 CONECT O1P 2 P HOP1 CONECT O3P 1 P CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP1 1 O1P END HET DXP 24 HETNAM DXP 1-DEOXY-D-XYLULOSE-5-PHOSPHATE FORMUL DXP C5 H11 O7 P1 RESIDUE DXQ 78 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NBI CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAF CONECT C5 3 C4 C6 CAG CONECT C6 3 N1 C5 NAV CONECT CAA 4 OAW HAA HAAA HAAB CONECT CAB 4 NBF HAB HABA HABB CONECT CAC 4 NBF HAC HACA HACB CONECT CAD 4 NBG HAD HADA HADB CONECT CAE 4 NBH HAE HAEA HAEB CONECT CAF 3 C4 CAZ HAF CONECT CAG 3 C5 CAY HAG CONECT CAH 4 CAJ CAM HAH HAHA CONECT CAI 4 CAN CAO HAI HAIA CONECT CAJ 4 CAH OAX HAJ HAJA CONECT CAK 4 CAP CBE HAK HAKA CONECT CAL 4 CAQ CBE HAL HALA CONECT CAM 4 CAH NBF HAM HAMA CONECT CAN 4 CAI NBG HAN HANA CONECT CAO 4 CAI NBI HAO HAOA CONECT CAP 4 CAK NBH HAP HAPA CONECT CAQ 4 CAL NBH HAQ HAQA CONECT CAR 4 CAS NBG HAR HARA CONECT CAS 4 CAR NBI HAS HASA CONECT NAV 3 C6 CBE HNAV CONECT OAW 2 CAA CAY CONECT OAX 2 CAJ CAZ CONECT CAY 3 CAG OAW CAZ CONECT CAZ 3 CAF OAX CAY CONECT CBE 4 CAK CAL NAV HBE CONECT NBF 3 CAB CAC CAM CONECT NBG 3 CAD CAN CAR CONECT NBH 3 CAE CAP CAQ CONECT NBI 3 C2 CAO CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAV 1 NAV CONECT HBE 1 CBE END HET DXQ 78 HETNAM DXQ 7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4- HETNAM 2 DXQ diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-a HETNAM 3 DXQ mine FORMUL DXQ C26 H43 N7 O2 RESIDUE DXR 40 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAG CONECT C5 3 C4 C6 CAH CONECT C6 3 N1 C5 NAJ CONECT NAG 3 C4 HNAG HNAA CONECT CAH 3 C5 NAI CAO CONECT NAI 2 CAH NAJ CONECT NAJ 3 C6 NAI CAK CONECT CAK 4 NAJ CAL CAM CAN CONECT CAL 4 CAK HAL HALA HALB CONECT CAM 4 CAK HAM HAMA HAMB CONECT CAN 4 CAK HAN HANA HANB CONECT CAO 4 CAH CAP HAO HAOA CONECT CAP 3 CAO CAQ CAU CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS BRAV CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAP CAT HAU CONECT BRAV 1 CAR CONECT H2 1 C2 CONECT HNAG 1 NAG CONECT HNAA 1 NAG CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU END HET DXR 40 HETNAM DXR 3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimi HETNAM 2 DXR din-4-amine FORMUL DXR C16 H18 Br1 N5 RESIDUE DXT 56 CONECT C1 3 O1 C2 C4B CONECT O1 1 C1 CONECT C2 3 C1 C21 C3 CONECT O21 1 C21 CONECT C21 3 C2 O21 N21 CONECT N21 3 C21 H211 H212 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C4A H4 CONECT N4 3 C4 C41 C42 CONECT C41 4 N4 H411 H412 H413 CONECT C42 4 N4 H421 H422 H423 CONECT C4A 4 C4 C5 C4B H4A CONECT C5 4 C4A O5 C5A H5 CONECT O5 2 C5 HO5 CONECT C5A 4 C5 C6 C5B H5A CONECT C6 4 C5A C61 C6A H6 CONECT C61 4 C6 H611 H612 H613 CONECT C6A 3 C6 C7 C6B CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C6B CONECT O10 2 C10 H10 CONECT C6B 3 C6A C10 C11 CONECT C11 3 C6B O11 C5B CONECT O11 1 C11 CONECT C5B 3 C5A C11 C12 CONECT C12 3 C5B O12 C4B CONECT O12 2 C12 H12 CONECT C4B 4 C1 C4A C12 O13 CONECT O13 2 C4B H13 CONECT H10 1 O10 CONECT H12 1 O12 CONECT H13 1 O13 CONECT H211 1 N21 CONECT H212 1 N21 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H4A 1 C4A CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H5A 1 C5A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 END HET DXT 56 HETSYN DXT DOXYTETRACYCLINE, DOXYCYCLINE HETNAM DXT (4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A HETNAM 2 DXT -PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A- HETNAM 3 DXT OCTAHYDROTETRACENE-2-CARBOXAMIDE FORMUL DXT C22 H24 N2 O8 RESIDUE DXU 55 CONECT CL1 1 C29 CONECT C29 3 CL1 C30 C28 CONECT C30 3 C29 C31 H1 CONECT C31 3 C30 C32 H2 CONECT C32 3 C31 C33 H3 CONECT C33 3 C32 CL2 C28 CONECT CL2 1 C33 CONECT C28 3 C29 C33 C26 CONECT C26 4 C28 N25 C22 H4 CONECT N25 3 C26 O24 H5 CONECT O24 2 N25 C23 CONECT C23 4 O24 C27 C22 H6 CONECT C27 4 C23 H7 H8 H9 CONECT C22 4 C26 C23 C21 H10 CONECT C21 3 C22 O21 N2 CONECT O21 1 C21 CONECT N2 3 C21 C2 H11 CONECT C2 4 N2 C1 C3 H12 CONECT C1 3 C2 O1 H13 CONECT O1 1 C1 CONECT C3 4 C2 S4 N7 H14 CONECT S4 2 C3 C5 CONECT C5 4 S4 C52 C51 C6 CONECT C52 4 C5 H15 H16 H17 CONECT C51 4 C5 H18 H19 H20 CONECT C6 4 C5 N7 C8 H21 CONECT N7 3 C3 C6 H22 CONECT C8 4 C6 O82 O81 H23 CONECT O82 2 C8 H24 CONECT O81 2 C8 H25 CONECT H1 1 C30 CONECT H2 1 C31 CONECT H3 1 C32 CONECT H4 1 C26 CONECT H5 1 N25 CONECT H6 1 C23 CONECT H7 1 C27 CONECT H8 1 C27 CONECT H9 1 C27 CONECT H10 1 C22 CONECT H11 1 N2 CONECT H12 1 C2 CONECT H13 1 C1 CONECT H14 1 C3 CONECT H15 1 C52 CONECT H16 1 C52 CONECT H17 1 C52 CONECT H18 1 C51 CONECT H19 1 C51 CONECT H20 1 C51 CONECT H21 1 C6 CONECT H22 1 N7 CONECT H24 1 O82 CONECT H25 1 O81 CONECT H23 1 C8 END HET DXU 55 HETSYN DXU dicloxacillin - open form HETNAM DXU (3R,4R,5R)-3-(2,6-dichlorophenyl)-N-{(1R)-1-[(2R,4S)-4- HETNAM 2 DXU (dihydroxymethyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]-2- HETNAM 3 DXU oxoethyl}-5-methyl-1,2-oxazolidine-4-carboxamide FORMUL DXU C19 H25 Cl2 N3 O5 S1 RESIDUE DXW 50 CONECT N02 3 C02 H1 H2 CONECT C02 3 N02 C03 N01 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H4 CONECT C07 4 C04 H5 H6 H7 CONECT N01 2 C02 C06 CONECT C06 3 C05 N01 C08 CONECT C08 4 C06 C3' H8 H9 CONECT C3' 4 C08 C4' C2' H10 CONECT C4' 4 C3' C5' O09 H11 CONECT C5' 4 C4' N1' H12 H13 CONECT N1' 3 C5' C2' H14 CONECT C2' 4 C3' N1' H16 H17 CONECT O09 2 C4' C10 CONECT C10 4 O09 C11 H18 H19 CONECT C11 4 C10 N12 H20 H21 CONECT N12 3 C11 C13 H22 CONECT C13 4 N12 C22 H24 H25 CONECT C22 3 C13 O21 C25 CONECT O21 2 C22 C23 CONECT C23 3 O21 C24 H26 CONECT C24 3 C23 C25 H27 CONECT C25 3 C22 C24 H28 CONECT H1 1 N02 CONECT H2 1 N02 CONECT H3 1 C03 CONECT H4 1 C05 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C3' CONECT H11 1 C4' CONECT H12 1 C5' CONECT H13 1 C5' CONECT H14 1 N1' CONECT H16 1 C2' CONECT H17 1 C2' CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 N12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C23 CONECT H27 1 C24 CONECT H28 1 C25 END HET DXW 50 HETNAM DXW 6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrol HETNAM 2 DXW idin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL DXW C18 H26 N4 O2 RESIDUE DXX 14 CONECT C1 3 O1 OXT CA CONECT O1 2 C1 H1 CONECT OXT 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O O2 CONECT O 1 C CONECT O2 2 C HO2 CONECT H1 1 O1 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO2 1 O2 END HET DXX 14 HETNAM DXX METHYLMALONIC ACID FORMUL DXX C4 H6 O4 RESIDUE DXY 60 CONECT OE1 2 CD HOE1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB H1G H2G CONECT CB 4 CG CA H1B H2B CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HOXT CONECT O 1 C CONECT N 3 CA CAY HN CONECT CAY 3 N OAF CBB CONECT OAF 1 CAY CONECT CBB 3 CAY CAK CAJ CONECT CAK 3 CBB CAM HAK CONECT CAM 3 CAK CBC HAM CONECT CAJ 3 CBB CAL HAJ CONECT CAL 3 CAJ CBC HAL CONECT CBC 3 CAM CAL CBG CONECT CBG 4 CBC SAV CAQ HBG CONECT SAV 2 CBG CAA CONECT CAA 4 SAV H1AA H2AA H3AA CONECT CAQ 4 CBG CAN H1AQ H2AQ CONECT CAN 4 CAQ CAP H1AN H2AN CONECT CAP 4 CAN CBD H1AP H2AP CONECT CBD 3 CAP CBE CBA CONECT CBE 3 CBD OAG NAU CONECT OAG 1 CBE CONECT NAU 3 CBE CAZ HNAU CONECT CAZ 3 NAU NAB NAS CONECT NAB 3 CAZ H1AB H2AB CONECT NAS 2 CAZ CBA CONECT CBA 3 CBD NAS NAC CONECT NAC 3 CBA H1AC H2AC CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1B 1 CB CONECT H2B 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HBG 1 CBG CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H3AA 1 CAA CONECT H1AQ 1 CAQ CONECT H2AQ 1 CAQ CONECT H1AN 1 CAN CONECT H2AN 1 CAN CONECT H1AP 1 CAP CONECT H2AP 1 CAP CONECT HNAU 1 NAU CONECT H1AB 1 NAB CONECT H2AB 1 NAB CONECT H1AC 1 NAC CONECT H2AC 1 NAC CONECT HOE1 1 OE1 CONECT HOXT 1 OXT END HET DXY 60 HETNAM DXY N-({4-[(1S)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5 HETNAM 2 DXY -yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutami HETNAM 3 DXY c acid FORMUL DXY C21 H27 N5 O6 S1 RESIDUE DXZ 60 CONECT OE1 1 CD CONECT CD 3 OE1 OE2 CG CONECT OE2 2 CD HOE2 CONECT CG 4 CD CB H1G H2G CONECT CB 4 CG CA H1B H2B CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HOXT CONECT O 1 C CONECT N 3 CA CAY HN CONECT CAY 3 N OAF CBB CONECT OAF 1 CAY CONECT CBB 3 CAY CAK CAJ CONECT CAK 3 CBB CAM HAK CONECT CAM 3 CAK CBC HAM CONECT CAJ 3 CBB CAL HAJ CONECT CAL 3 CAJ CBC HAL CONECT CBC 3 CAM CAL CBG CONECT CBG 4 CBC SAV CAQ HBG CONECT SAV 2 CBG CAA CONECT CAA 4 SAV H1AA H2AA H3AA CONECT CAQ 4 CBG CAN H1AQ H2AQ CONECT CAN 4 CAQ CAP H1AN H2AN CONECT CAP 4 CAN CBD H1AP H2AP CONECT CBD 3 CAP CBE CBA CONECT CBE 3 CBD OAG NAU CONECT OAG 1 CBE CONECT NAU 3 CBE CAZ HNAU CONECT CAZ 3 NAU NAB NAS CONECT NAB 3 CAZ H1AB H2AB CONECT NAS 2 CAZ CBA CONECT CBA 3 CBD NAS NAC CONECT NAC 3 CBA H1AC H2AC CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1B 1 CB CONECT H2B 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HBG 1 CBG CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H3AA 1 CAA CONECT H1AQ 1 CAQ CONECT H2AQ 1 CAQ CONECT H1AN 1 CAN CONECT H2AN 1 CAN CONECT H1AP 1 CAP CONECT H2AP 1 CAP CONECT HNAU 1 NAU CONECT H1AB 1 NAB CONECT H2AB 1 NAB CONECT H1AC 1 NAC CONECT H2AC 1 NAC CONECT HOE2 1 OE2 CONECT HOXT 1 OXT END HET DXZ 60 HETNAM DXZ N-({4-[(1R)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5 HETNAM 2 DXZ -yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutami HETNAM 3 DXZ c acid FORMUL DXZ C21 H27 N5 O6 S1 RESIDUE DY 1 END HET DY 1 HETNAM DY DYSPROSIUM ION FORMUL DY Dy1 2+ RESIDUE DY6 51 CONECT N1 3 S2 C3 C4 CONECT S2 4 N1 C5 O6 O7 CONECT C3 4 N1 C8 H3 H3A CONECT C4 4 N1 C9 H4 H4A CONECT C5 3 S2 C10 C11 CONECT O6 1 S2 CONECT O7 1 S2 CONECT C8 3 C3 C12 C13 CONECT C9 4 C4 C12 H9 H9A CONECT C10 3 C5 C14 H10 CONECT C11 3 C5 C15 H11 CONECT C12 3 C8 C9 C16 CONECT C13 3 C8 C17 H13 CONECT C14 3 C10 C18 C19 CONECT C15 3 C11 C19 H15 CONECT C16 3 C12 C20 H16 CONECT C17 3 C13 C20 H17 CONECT C18 3 C14 N21 O22 CONECT C19 3 C14 C15 H19 CONECT C20 3 C16 C17 H20 CONECT N21 3 C18 C23 HN21 CONECT O22 1 C18 CONECT C23 3 N21 C24 C25 CONECT C24 3 C23 C26 C27 CONECT C25 3 C23 C28 H25 CONECT C26 3 C24 C29 H26 CONECT C27 3 C24 O30 O31 CONECT C28 3 C25 C29 H28 CONECT C29 3 C26 C28 H29 CONECT O30 2 C27 HO30 CONECT O31 1 C27 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO30 1 O30 END HET DY6 51 HETNAM DY6 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl] HETNAM 2 DY6 carbonyl}amino)benzoic acid FORMUL DY6 C23 H20 N2 O5 S1 RESIDUE DYB 26 CONECT BD 3 OE1 OE2 OE3 CONECT OE1 2 BD CZ1 CONECT OE2 2 BD CZ2 CONECT CZ2 4 OE2 CZ3 HZ22 HZ23 CONECT OE3 2 BD CZ3 CONECT CZ3 4 CZ2 OE3 HZ32 HZ33 CONECT CZ1 4 OE1 CH HZ12 HZ13 CONECT CH 4 CZ1 CQ HH2 HH3 CONECT CQ 4 CH CI HQ2 HQ3 CONECT CI 4 CQ NK HI2 HI3 CONECT NK 4 CI HK1 HK2 HK3 CONECT HZ22 1 CZ2 CONECT HZ23 1 CZ2 CONECT HZ32 1 CZ3 CONECT HZ33 1 CZ3 CONECT HZ12 1 CZ1 CONECT HZ13 1 CZ1 CONECT HH2 1 CH CONECT HH3 1 CH CONECT HQ2 1 CQ CONECT HQ3 1 CQ CONECT HI2 1 CI CONECT HI3 1 CI CONECT HK1 1 NK CONECT HK2 1 NK CONECT HK3 1 NK END HET DYB 26 HETNAM DYB 4-(1,3,2-DIOXABOROLAN-2-YLOXY)BUTAN-1-AMINIUM FORMUL DYB C6 H15 B1 N1 O3 1+ RESIDUE DYG 39 CONECT N 3 CA1 HN1 HN2 CONECT OD2 2 CG1 HD2 CONECT OD1 1 CG1 CONECT CG1 3 OD2 OD1 CB1 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 4 N CB1 C1 HA1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 H1 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HD2 1 OD2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA1 1 CA1 CONECT HN1 1 N CONECT HN2 1 N CONECT HB2 1 CB2 CONECT H1 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 END HET DYG 39 HETSYN DYG CHROMOPHORE (ASP-TYR-GLY) HETNAM DYG (3S)-3-amino-3-[(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphe HETNAM 2 DYG nyl)methylidene]-5-oxo-imidazol-2-yl]propanoic acid FORMUL DYG C15 H15 N3 O6 RESIDUE DYH 41 CONECT CAA 4 NH HAA HAAA HAAB CONECT NH 3 CAA CAH HNH CONECT CAH 4 NH CAG CAI HAH CONECT CAG 4 CAH OAC CAP HAG CONECT OAC 2 CAG HOAC CONECT CAP 4 CAG OAQ HAP HAPA CONECT OAQ 2 CAP CAR CONECT CAR 4 OAQ CAS CAI HAR CONECT CAS 4 CAR CAK HAS HASA CONECT CAI 4 CAH CAR OAJ HAI CONECT OAJ 2 CAI CAK CONECT CAK 4 CAS OAJ CAE CB CONECT CAE 3 CAK OAB OAF CONECT OAB 2 CAE HOAB CONECT OAF 1 CAE CONECT CB 4 CAK CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT N 3 CA HN HNA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNH 1 NH CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HOAC 1 OAC CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAI 1 CAI CONECT HOAB 1 OAB CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HO 1 O CONECT HN 1 N CONECT HNA 1 N END HET DYH 41 HETNAM DYH (2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hy HETNAM 2 DYH droxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-ca HETNAM 3 DYH rboxylic acid FORMUL DYH C12 H20 N2 O7 RESIDUE DYL 17 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG H5 H6 CONECT CG 3 CB CD H7 CONECT CD 3 CG H8 H9 CONECT O1 2 C H10 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CD CONECT H9 1 CD CONECT H10 1 O1 END HET DYL 17 HETNAM DYL (2R)-2-aminopent-4-enoic acid FORMUL DYL C5 H9 N1 O2 RESIDUE DYM 37 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 O7 H6 CONECT C7 4 C8 O7 H71 H72 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C6 C7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT H1A 1 O1A CONECT HO4 1 O4 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET DYM 37 HETSYN DYM 2,3-DIHYDROXYPROPYL ETHER MIMETIC HETNAM DYM 6-(2,3-DIHYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDR HETNAM 2 DYM OXY-4H-PYRAN-2-CARBOXYLIC ACID FORMUL DYM C11 H17 N1 O8 RESIDUE DYN 107 CONECT PV 4 O1V O2V O3E O5C CONECT PY 4 O1Y O2Y O3C O5D CONECT PZ 4 O1Z O2Z O3D O5B CONECT C1A 4 C2A O3E H1A H1AA CONECT N1C 3 C2C C6C C7C CONECT C1D 4 C2D O4D N9N H1D CONECT N1I 2 C2I C6I CONECT N1N 3 C2N C6N HN1N CONECT O1V 1 PV CONECT O1Y 2 PY HO1Y CONECT O1Z 1 PZ CONECT C2A 4 C1A C3A H2A H2AA CONECT C2B 4 C3B O60 H2B H2BA CONECT C2C 4 N1C C3C H2C H2CA CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D C6D CONECT C2I 3 N1I N3I H2I CONECT C2N 3 N1N N2N N3N CONECT N2N 3 C2N HN2N HN2A CONECT O2V 2 PV HO2V CONECT O2Y 1 PY CONECT O2Z 2 PZ HO2Z CONECT C3A 4 C2A O59 H3A H3AA CONECT C3B 4 C2B C4B H3B H3BA CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 PY C3C CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 PZ C3D CONECT O3E 2 PV C1A CONECT N3I 2 C2I C4I CONECT N3N 2 C2N C4N CONECT C4B 4 C3B C5B H4B H4BA CONECT C4C 4 C3C C5C C7C H4C CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C4I 3 N3I C5I C9I CONECT C4N 3 N3N C5N N9N CONECT O59 2 C3A HO59 CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PZ C5B CONECT C5C 4 C4C O5C H5C H5CA CONECT O5C 2 PV C5C CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PY C5D CONECT C5I 3 C4I C6I N7I CONECT C5N 3 C4N C6N N7N CONECT O60 2 C2B HO60 CONECT C6C 4 N1C C9I H6C H6CA CONECT C6D 4 O2D H6D H6DA H6DB CONECT C6I 3 N1I C5I N6I CONECT N6I 3 C6I HN6I HN6A CONECT C6N 3 N1N C5N O6N CONECT O6N 1 C6N CONECT C7C 4 N1C C4C H7C H7CA CONECT N7I 3 C5I C8I HN7I CONECT N7N 2 C5N C8N CONECT C8I 3 N7I C9I H8I CONECT C8N 3 N7N N9N H8N CONECT C9I 3 C4I C6C C8I CONECT N9N 3 C1D C4N C8N CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1D 1 C1D CONECT HN1N 1 N1N CONECT HO1Y 1 O1Y CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H2D 1 C2D CONECT H2I 1 C2I CONECT HN2N 1 N2N CONECT HN2A 1 N2N CONECT HO2V 1 O2V CONECT HO2Z 1 O2Z CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H3C 1 C3C CONECT H3D 1 C3D CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H4C 1 C4C CONECT H4D 1 C4D CONECT HO59 1 O59 CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HO60 1 O60 CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT H6DB 1 C6D CONECT HN6I 1 N6I CONECT HN6A 1 N6I CONECT H7C 1 C7C CONECT H7CA 1 C7C CONECT H8I 1 C8I CONECT H8N 1 C8N CONECT HN7I 1 N7I END HET DYN 107 HETNAM DYN 5'-O-[(S)-{[(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimi HETNAM 2 DYN din-7-yl)methyl]-4-({[(S)-hydroxy(3-hydroxypropoxy)phos HETNAM 3 DYN phoryl]oxy}methyl)pyrrolidin-3-yl]oxy}(hydroxy)phosphor HETNAM 4 DYN yl]-3'-O-[(R)-hydroxy(4-hydroxybutoxy)phosphoryl]-2'-O- HETNAM 5 DYN methylguanosine FORMUL DYN C30 H47 N10 O17 P3 RESIDUE DYP 59 CONECT CAY 4 CAX HAY1 HAY2 HAY3 CONECT CAX 4 CAY CAW HAX1 HAX2 CONECT CAW 3 CAX OBF CAV CONECT OBF 1 CAW CONECT CAV 4 CAW CAU CAI HAV CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU NAG HAT1 HAT2 CONECT CAI 4 CAV CAH HAI1 HAI2 CONECT CAH 4 CAI NAG HAH1 HAH2 CONECT NAG 3 CAT CAH CAF CONECT CAF 4 NAG CAE HAF1 HAF2 CONECT CAE 3 CAF CAS CAD CONECT CAS 3 CAE CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAQ HAC CONECT CAQ 3 CAR CAC N10 CONECT N10 3 CAQ C9 H10 CONECT C9 4 N10 C6 H91 H92 CONECT C6 3 C9 C7 N5 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N8 N1 C4A CONECT N1 2 C8A C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN41 HN42 CONECT C4A 3 C8A C4 N5 CONECT N5 2 C6 C4A CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAV 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT H10 1 N10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET DYP 59 HETNAM DYP 1-[1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZYL HETNAM 2 DYP )PIPERIDIN-4-YL]PROPAN-1-ONE FORMUL DYP C22 H28 N8 O1 RESIDUE DYS 34 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB CXP CONECT CXP 3 SG CXH CXQ CONECT CXH 3 CXP CXN HXH CONECT CXQ 3 CXP OXF CXO CONECT OXF 2 CXQ HOXF CONECT CXO 3 CXQ OXE CXG CONECT OXE 2 CXO HOXE CONECT CXG 3 CXO CXN HXG CONECT CXN 3 CXH CXG CXJ CONECT CXJ 4 CXN CXI HXJ1 HXJ2 CONECT CXI 4 CXJ NXA HXI1 HXI2 CONECT NXA 3 CXI HXA1 HXA2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXH 1 CXH CONECT HOXF 1 OXF CONECT HOXE 1 OXE CONECT HXG 1 CXG CONECT HXJ1 1 CXJ CONECT HXJ2 1 CXJ CONECT HXI1 1 CXI CONECT HXI2 1 CXI CONECT HXA1 1 NXA CONECT HXA2 1 NXA END HET DYS 34 HETNAM DYS S-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-L-cysteine FORMUL DYS C11 H16 N2 O4 S1 RESIDUE DYY 48 CONECT CAY 3 CAZ CAX HAY CONECT CAZ 3 CAY OBA CAM CONECT OBA 2 CAZ CBB CONECT CBB 4 OBA CAO HBB HBBA CONECT CAO 4 CBB OAN HAO HAOA CONECT OAN 2 CAO CAM CONECT CAM 3 CAZ OAN CAL CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAL CAX HAK CONECT CAX 3 CAY CAK SAW CONECT SAW 4 CAX OBD OAJ NAV CONECT OBD 1 SAW CONECT OAJ 1 SAW CONECT NAV 3 SAW CAU CAI CONECT CAU 4 NAV CAT HAU HAUA CONECT CAT 4 CAU NAG HAT HATA CONECT CAI 4 NAV CAH HAI HAIA CONECT CAH 4 CAI NAG HAH HAHA CONECT NAG 3 CAT CAH SAF CONECT SAF 4 NAG OAS OAB CAE CONECT OAS 1 SAF CONECT OAB 1 SAF CONECT CAE 3 SAF CAD CAR CONECT CAD 3 CAE FAA CAC CONECT FAA 1 CAD CONECT CAC 3 CAD CAP HAC CONECT CAP 3 CAC CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAE CAQ FBC CONECT FBC 1 CAR CONECT HAY 1 CAY CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAC 1 CAC CONECT HAP 1 CAP CONECT HAQ 1 CAQ END HET DYY 48 HETNAM DYY 1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-ben HETNAM 2 DYY zodioxin-6-ylsulfonyl)piperazine FORMUL DYY C18 H18 F2 N2 O6 S2 RESIDUE DZ1 33 CONECT CAA 4 CAN HAA HAAA HAAB CONECT CAN 3 CAA CAH CAT CONECT CAH 3 CAN CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAO HAI CONECT CAO 3 CAI CAB CAT CONECT CAB 4 CAO HAB HABA HABB CONECT CAT 3 CAN CAO CAM CONECT CAM 3 CAT OAC NAL CONECT OAC 1 CAM CONECT NAL 3 CAM CAR HNAL CONECT CAR 3 NAL CAJ CAK CONECT CAJ 3 CAR CAP HAJ CONECT CAP 3 CAJ BRAE CAS CONECT BRAE 1 CAP CONECT CAS 3 CAP OAD CAQ CONECT OAD 2 CAS HOAD CONECT CAQ 3 CAS BRAF CAK CONECT BRAF 1 CAQ CONECT CAK 3 CAR CAQ HAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAL 1 NAL CONECT HAJ 1 CAJ CONECT HOAD 1 OAD CONECT HAK 1 CAK END HET DZ1 33 HETNAM DZ1 N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide FORMUL DZ1 C15 H13 Br2 N1 O2 RESIDUE DZ2 27 CONECT CAJ 3 CAQ CAS HAJ CONECT CAQ 3 CAJ BRAE CAP CONECT BRAE 1 CAQ CONECT CAP 3 CAQ OAB CAR CONECT OAB 2 CAP HOAB CONECT CAR 3 CAP BRAF CAK CONECT BRAF 1 CAR CONECT CAK 3 CAR CAS HAK CONECT CAS 3 CAJ CAK NAL CONECT NAL 3 CAS CAM HNAL CONECT CAM 3 NAL OAA CAT CONECT OAA 1 CAM CONECT CAT 3 CAM CAI CAO CONECT CAI 3 CAT CAN HAI CONECT CAN 3 CAI CLAC CAG CONECT CLAC 1 CAN CONECT CAG 3 CAN CAH HAG CONECT CAH 3 CAG CAO HAH CONECT CAO 3 CAT CAH CLAD CONECT CLAD 1 CAO CONECT HAJ 1 CAJ CONECT HOAB 1 OAB CONECT HAK 1 CAK CONECT HNAL 1 NAL CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH END HET DZ2 27 HETNAM DZ2 2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide FORMUL DZ2 C13 H7 Br2 Cl2 N1 O2 RESIDUE DZ3 34 CONECT CAA 4 CAN HAA HAAA HAAB CONECT CAN 3 CAA CAJ CAS CONECT CAJ 3 CAN CAU HAJ CONECT CAS 3 CAN OAD CAO CONECT OAD 2 CAS HOAD CONECT CAO 3 CAS CAB CAK CONECT CAB 4 CAO HAB HABA HABB CONECT CAK 3 CAO CAU HAK CONECT CAU 3 CAJ CAK CAM CONECT CAM 3 CAU OAC NAL CONECT OAC 1 CAM CONECT NAL 3 CAM CAR HNAL CONECT CAR 3 NAL CAH CAI CONECT CAH 3 CAR CAP HAH CONECT CAP 3 CAH BRAF CAT CONECT BRAF 1 CAP CONECT CAT 3 CAP OAE CAQ CONECT OAE 2 CAT HOAE CONECT CAQ 3 CAT BRAG CAI CONECT BRAG 1 CAQ CONECT CAI 3 CAR CAQ HAI CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAJ 1 CAJ CONECT HOAD 1 OAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAK 1 CAK CONECT HNAL 1 NAL CONECT HAH 1 CAH CONECT HOAE 1 OAE CONECT HAI 1 CAI END HET DZ3 34 HETNAM DZ3 N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylb HETNAM 2 DZ3 enzamide FORMUL DZ3 C15 H13 Br2 N1 O3 RESIDUE DZ4 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A N3A O5' CONECT PB 4 O1B O2B N3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT O1G 1 PG CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT O2G 2 PG HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N3A 3 PA PB HN3A CONECT O3B 2 PB PG CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HN3A 1 N3A CONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET DZ4 47 HETNAM DZ4 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)ph HETNAM 2 DZ4 osphoryl]amino}phosphoryl]adenosine FORMUL DZ4 C10 H17 N6 O11 P3 RESIDUE DZ8 51 CONECT C96 4 C94 H961 H962 H963 CONECT C94 4 C96 C95 N94 H94 CONECT C95 4 C94 H951 H952 H953 CONECT N94 3 C94 C93 HN94 CONECT C93 4 N94 C92 H931 H932 CONECT C92 4 C93 C91 H921 H922 CONECT C91 4 C92 N9 H911 H912 CONECT N9 3 C91 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 F2 N1 CONECT F2 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 C81 CONECT C81 4 C8 C1' H811 H812 CONECT C1' 3 C81 C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' O3' C4' CONECT O3' 2 C5' C7' CONECT C7' 4 O3' O1' H7'1 H7'2 CONECT O1' 2 C7' C4' CONECT C4' 3 C5' O1' C3' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' I CONECT I 1 C2' CONECT H961 1 C96 CONECT H962 1 C96 CONECT H963 1 C96 CONECT H94 1 C94 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H953 1 C95 CONECT HN94 1 N94 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H911 1 C91 CONECT H912 1 C91 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H3' 1 C3' END HET DZ8 51 HETNAM DZ8 2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9-[3-( HETNAM 2 DZ8 ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE FORMUL DZ8 C19 H22 F1 I1 N6 O2 RESIDUE DZ9 37 CONECT CAL 3 CAR CAS HAL CONECT CAR 3 CAL FAC CAG CONECT FAC 1 CAR CONECT CAG 3 CAR CAE HAG CONECT CAE 3 CAG CAH HAE CONECT CAH 3 CAE CAS HAH CONECT CAS 3 CAL CAH NAN CONECT NAN 3 CAS CAQ HNAN CONECT CAQ 3 NAN OAB CAW CONECT OAB 1 CAQ CONECT CAW 3 CAQ CAT SAP CONECT CAT 3 CAW NAA CAX CONECT NAA 3 CAT HNAA HNAB CONECT SAP 2 CAW CAY CONECT CAY 3 SAP NAM CAX CONECT NAM 2 CAY CAU CONECT CAX 3 CAT CAY CAK CONECT CAK 3 CAX CAJ HAK CONECT CAJ 3 CAK CAU HAJ CONECT CAU 3 NAM CAJ CAV CONECT CAV 3 CAU CAI SAO CONECT CAI 3 CAV CAD HAI CONECT CAD 3 CAI CAF HAD CONECT CAF 3 CAD SAO HAF CONECT SAO 2 CAV CAF CONECT HAL 1 CAL CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HNAN 1 NAN CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAD 1 CAD CONECT HAF 1 CAF END HET DZ9 37 HETNAM DZ9 3-amino-N-(3-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b] HETNAM 2 DZ9 pyridine-2-carboxamide FORMUL DZ9 C18 H12 F1 N3 O1 S2 RESIDUE DZA 23 CONECT O10 2 C09 H10 CONECT C09 3 O10 O11 C08 CONECT O11 1 C09 CONECT C08 4 C09 C07 H081 H082 CONECT C07 4 C08 C02 H071 H072 CONECT C02 3 C07 O01 N03 CONECT O01 1 C02 CONECT N03 3 C02 N04 H03 CONECT N04 3 N03 C06 C05 CONECT C06 4 N04 H061 H062 H063 CONECT C05 4 N04 H051 H052 H053 CONECT H10 1 O10 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H03 1 N03 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H053 1 C05 END HET DZA 23 HETNAM DZA DAMINOZIDE FORMUL DZA C6 H12 N2 O3 RESIDUE DZD 77 CONECT O68 1 C66 CONECT C66 3 O68 N67 C64 CONECT N67 3 C66 HN67 HN6A CONECT C64 3 C66 C63 C65 CONECT C63 3 C64 C62 H63 CONECT C62 3 C63 C61 H62 CONECT C61 3 C62 C60 H61 CONECT C65 3 C64 C60 H65 CONECT C60 3 C61 C65 C59 CONECT C59 4 C60 N47 H59 H59A CONECT N47 3 C59 C48 C46 CONECT C48 4 N47 C49 H48 H48A CONECT C49 4 C48 O50 C45 H49 CONECT O50 2 C49 HO50 CONECT C46 4 N47 C45 H46 H46A CONECT C45 4 C49 C46 C38 H45 CONECT C38 4 C45 O35 H38 H38A CONECT O35 2 C38 P34 CONECT P34 4 O35 O36 O37 C31 CONECT O36 1 P34 CONECT O37 2 P34 HO37 CONECT C31 4 P34 P30 H31 H31A CONECT P30 4 C31 O32 O33 O29 CONECT O32 2 P30 HO32 CONECT O33 1 P30 CONECT O29 2 P30 C20 CONECT C20 4 O29 C17 H20 H20A CONECT C17 4 C20 C18 O16 H17 CONECT C18 4 C17 O21 C19 H18 CONECT O21 2 C18 HO21 CONECT C19 4 C18 O20 C15 H19 CONECT O20 2 C19 HO20 CONECT C15 4 C19 O16 N9 H15 CONECT O16 2 C17 C15 CONECT N9 3 C15 C3 C8 CONECT C3 3 N9 C2 N4 CONECT C2 3 C3 N7 C1 CONECT N7 2 C2 C8 CONECT C8 3 N9 N7 H8 CONECT C1 3 C2 N10 N6 CONECT N10 3 C1 HN10 HN1A CONECT N6 2 C1 C5 CONECT C5 3 N6 N4 H5 CONECT N4 2 C3 C5 CONECT HN67 1 N67 CONECT HN6A 1 N67 CONECT H63 1 C63 CONECT H62 1 C62 CONECT H61 1 C61 CONECT H65 1 C65 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT HO50 1 O50 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H45 1 C45 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HO37 1 O37 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO32 1 O32 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO21 1 O21 CONECT H19 1 C19 CONECT HO20 1 O20 CONECT H15 1 C15 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H5 1 C5 END HET DZD 77 HETNAM DZD 5'-O-[(R)-{[(R)-{[(3R,4R)-1-(3-carbamoylbenzyl)-4-hydro HETNAM 2 DZD xypyrrolidin-3-yl]methoxy}(hydroxy)phosphoryl]methyl}(h HETNAM 3 DZD ydroxy)phosphoryl]adenosine FORMUL DZD C24 H33 N7 O11 P2 RESIDUE DZE 36 CONECT C15 4 C14 H15 H15A H15B CONECT C14 4 C15 C16 C17 O13 CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C14 H17 H17A H17B CONECT O13 2 C14 C11 CONECT C11 3 O13 O12 N10 CONECT O12 1 C11 CONECT N10 3 C11 C4 HN10 CONECT C4 4 N10 C2 C5 H4 CONECT C2 3 C4 C1 O3 CONECT C1 4 C2 H1 H1A H1B CONECT O3 1 C2 CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 O8 O7 CONECT O8 2 C6 C9 CONECT C9 4 O8 H9 H9A H9B CONECT O7 1 C6 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN10 1 N10 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 END HET DZE 36 HETNAM DZE methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentano HETNAM 2 DZE ate FORMUL DZE C11 H19 N1 O5 RESIDUE DZF 52 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET DZF 52 HETNAM DZF 5-DEAZAFOLIC ACID FORMUL DZF C20 H20 N6 O6 RESIDUE DZG 52 CONECT CAA 4 OAS HAA HAAA HAAB CONECT OAS 2 CAA CAV CONECT CAV 3 OAS CAG CAF CONECT CAG 3 CAV CAI HAG CONECT CAI 3 CAG CAW HAI CONECT CAF 3 CAV CAH HAF CONECT CAH 3 CAF CAW HAH CONECT CAW 3 CAI CAH SBC CONECT SBC 4 CAW OAB OAC NBA CONECT OAB 1 SBC CONECT OAC 1 SBC CONECT NBA 3 SBC CAP CAO CONECT CAP 4 NBA CAR HAP HAPA CONECT CAR 4 CAP NBB HAR HARA CONECT CAO 4 NBA CAQ HAO HAOA CONECT CAQ 4 CAO NBB HAQ HAQA CONECT NBB 3 CAR CAQ SBD CONECT SBD 4 NBB OAD OAE CAX CONECT OAD 1 SBD CONECT OAE 1 SBD CONECT CAX 3 SBD CAL CAJ CONECT CAL 3 CAX CAZ HAL CONECT CAZ 3 CAL OAU CAY CONECT OAU 2 CAZ CAN CONECT CAN 4 OAU CAM HAN HANA CONECT CAM 4 CAN OAT HAM HAMA CONECT OAT 2 CAM CAY CONECT CAY 3 CAZ OAT CAK CONECT CAK 3 CAY CAJ HAK CONECT CAJ 3 CAX CAK HAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAK 1 CAK CONECT HAJ 1 CAJ END HET DZG 52 HETNAM DZG 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-meth HETNAM 2 DZG oxyphenyl)sulfonyl]piperazine FORMUL DZG C19 H22 N2 O7 S2 RESIDUE DZL 54 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 H21C H22C CONECT C3 3 C2 N4 S7 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C22 CONECT C6 3 C5 S7 C8 CONECT S7 2 C3 C6 CONECT C8 3 C6 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 4 N10 C12 C16 H11 CONECT C12 4 C11 C13 C20 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C19 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 O21 CONECT C19 4 C14 C18 H191 H192 CONECT C20 4 C12 C18 H201 H202 CONECT O21 2 C18 H21 CONECT C22 4 C5 C23 O26 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C22 C25 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H22 1 C22 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 O21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 END HET DZL 54 HETNAM DZL 2-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxol HETNAM 2 DZL an-2-yl]-1,3-thiazole-5-carboxamide FORMUL DZL C20 H28 N2 O3 S1 RESIDUE DZM 40 CONECT P 4 OP2 OP1 O5' OP3 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C3M CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT OP2 2 P HOP2 CONECT C2' 4 C1' C3' H2' H2'A CONECT OP1 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3M 4 C3 H3M H3MA H3MB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HOP2 1 OP2 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP3 1 OP3 END HET DZM 40 HETSYN DZM 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETSYN 2 DZM -7-methyl-1H-imidazo[4,5-c]pyridin-4-amine HETNAM DZM 3-deaza-3-methyladenine FORMUL DZM C12 H17 N4 O6 P1 RESIDUE DZN 50 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H6C1 H6C2 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 C18 CONECT C18 3 O1 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C27 CONECT C22 3 C21 C23 O24 CONECT C23 3 C18 C22 H23 CONECT O24 2 C22 C25 CONECT C25 3 O24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 3 C21 C26 O35 CONECT O35 1 C27 CONECT C28 3 C26 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 O34 C32 CONECT O34 2 C31 H34 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H6 1 O6 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H1 1 C1 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H34 1 O34 CONECT H32 1 C32 CONECT H33 1 C33 END HET DZN 50 HETSYN DZN 4',7-DIHYDROXYISOFLAVONE; 7-O-B-D-GLUCOPYRANOSIDE HETNAM DZN DAIDZIN FORMUL DZN C21 H20 O9 RESIDUE DZO 38 CONECT C4 3 C2 N3 H4 CONECT C3 3 N4 C5 N1 CONECT C2 3 C4 C1 C6 CONECT C1 3 C2 N1 N2 CONECT C10 3 C12 C9 H10 CONECT C12 3 C10 CL1 C17 CONECT CL1 1 C12 CONECT C17 3 C12 C15 H17 CONECT C15 3 C17 C16 H15 CONECT C16 3 C15 C9 H16 CONECT C9 3 C10 C16 N4 CONECT N4 3 C3 C9 HN4 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 N2 H7 CONECT N1 2 C3 C1 CONECT N2 3 C1 C7 N3 CONECT N3 2 C4 N2 CONECT C6 3 C2 C8 C13 CONECT C8 3 C6 C11 H8 CONECT C13 3 C6 C14 H13 CONECT C14 3 C13 C18 H14 CONECT C18 3 C14 C11 H18 CONECT C11 3 C8 C18 N5 CONECT N5 3 C11 HN5 HN5A CONECT H4 1 C4 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET DZO 38 HETNAM DZO 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyri HETNAM 2 DZO midin-5-amine FORMUL DZO C18 H14 Cl1 N5 RESIDUE DZP 33 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C12 C13 N15 CONECT C6 3 C7 C13 N2 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C14 CL CONECT C11 3 C1 C12 H11 CONECT C12 3 C4 C5 C11 CONECT C13 3 C5 C6 C14 CONECT C14 3 C9 C13 H14 CONECT N15 2 C5 C17 CONECT C17 4 N15 C18 H171 H172 CONECT C18 3 C17 N2 O1 CONECT C20 4 N2 H201 H202 H203 CONECT N2 3 C6 C18 C20 CONECT O1 1 C18 CONECT CL 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET DZP 33 HETNAM DZP 7-CHLORO-1-METHYL-5-PHENYL-1,3-DIHYDRO-2H-1,4-BENZODIAZ HETNAM 2 DZP EPIN-2-ONE FORMUL DZP C16 H13 Cl1 N2 O1 RESIDUE DZX 27 CONECT O1 2 C6 H1 CONECT C6 4 O1 C5 H61C H62C CONECT C5 4 C6 C4 C1 H5 CONECT C4 4 C5 O5 C3 H4 CONECT O5 2 C4 HB CONECT C3 4 C4 O7 C2 H3 CONECT O7 2 C3 H7 CONECT C2 4 C3 C7 N1 H2 CONECT C7 4 C2 C8 H71C H72C CONECT C8 4 C7 C1 H81C H82C CONECT C1 4 C5 C8 N1 HA CONECT N1 3 C2 C1 HC CONECT H1 1 O1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA 1 C1 CONECT HB 1 O5 CONECT H3 1 C3 CONECT H7 1 O7 CONECT H2 1 C2 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT HC 1 N1 CONECT H81C 1 C8 CONECT H82C 1 C8 END HET DZX 27 HETNAM DZX DEOXY-GALACTO-NOEUROSTEGINE FORMUL DZX C8 H15 N1 O3 RESIDUE DZY 20 CONECT O11 2 C8 H1 CONECT C8 3 O11 O10 C4 CONECT O10 1 C8 CONECT C4 4 C8 C1 H2 H3 CONECT C1 3 C4 C3 N2 CONECT C3 3 C1 C7 S6 CONECT C7 4 C3 H4 H5 H6 CONECT S6 2 C3 C5 CONECT C5 3 S6 N2 C9 CONECT N2 2 C1 C5 CONECT C9 4 C5 H7 H8 H9 CONECT H1 1 O11 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 END HET DZY 20 HETNAM DZY (2,5-dimethyl-1,3-thiazol-4-yl)acetic acid FORMUL DZY C7 H9 N1 O2 S1 RESIDUE DZZ 14 CONECT O4 2 P1 HO4 CONECT P1 4 O4 S1 O2 O1 CONECT S1 1 P1 CONECT O2 2 P1 C1 CONECT C1 4 O2 H11 H12 H13 CONECT O1 2 P1 C2 CONECT C2 4 O1 H21 H22 H23 CONECT HO4 1 O4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET DZZ 14 HETSYN DZZ DIMETHYL THIOPHOSPHATE HETNAM DZZ O,O-DIMETHYL HYDROGEN THIOPHOSPHATE FORMUL DZZ C2 H7 O3 P1 S1 RESIDUE E 73 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C10 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1 3 C2A C12 H1 CONECT C2A 3 C1 C3 H2A CONECT C3 3 C2A C3A H3 CONECT C3A 3 C3 C4A C13 CONECT C4A 3 C3A C5B H4A CONECT C5B 3 C4A C5M H5B CONECT C5M 3 C5B C6B C14 CONECT C6B 3 C5M C6A H6B CONECT C6A 3 C6B C7 C15 CONECT C7 4 C6A O7 C8A H7 CONECT O7 2 C7 HO7 CONECT C8A 4 C7 O8 C9 H8A CONECT O8 2 C8A HO8 CONECT C9 4 C8A O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 N6 C9 C15 H10 CONECT C11 3 C16 C17 H11 CONECT C12 3 C1 C13 C17 CONECT C13 3 C3A C12 C14 CONECT C14 3 C5M C13 C16 CONECT C15 3 C6A C10 C16 CONECT C16 3 C11 C14 C15 CONECT C17 3 C11 C12 H17 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 N6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H2A 1 C2A CONECT H3 1 C3 CONECT H4A 1 C4A CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8A 1 C8A CONECT HO8 1 O8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 END HET E 73 HETNAM E N-((-)-(7S,8R,9S,10R)[7,8,9-TRIHYDROXY-7,8,9,10-TETRA H HETNAM 2 E YDROBENZO[A]PYREN-10-YL])-2'-DEOXY-ADENOSINE-5'-MONOPHO HETNAM 3 E SPHATE FORMUL E C30 H28 N5 O9 P1 RESIDUE E02 35 CONECT N1 3 C2 C5 C10 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 N1 C11 H10 H10A CONECT C11 3 C10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 S19 CONECT C16 3 C15 C17 CL21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S19 4 C15 O20 O22 N23 CONECT O20 1 S19 CONECT CL21 1 C16 CONECT O22 1 S19 CONECT N23 3 S19 HN23 HN2A CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN23 1 N23 CONECT HN2A 1 N23 END HET E02 35 HETNAM E02 5-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonami HETNAM 2 E02 de FORMUL E02 C15 H12 Cl1 N3 O3 S1 RESIDUE E04 62 CONECT O26 1 C20 CONECT C20 3 O26 C21 O19 CONECT C21 4 C20 C25 C24 C22 CONECT C25 4 C21 H251 H252 H253 CONECT C24 4 C21 H241 H242 H243 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C17 H231 H232 CONECT C17 4 C23 O19 C13 C16 CONECT O19 2 C20 C17 CONECT C13 4 C17 C18 C14 C12 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C17 C15 H161 H162 CONECT C8 4 C14 C9 C7 H8 CONECT C9 4 C8 C11 C10 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT C10 3 C9 C1 C5 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C27 C4 CONECT C27 3 C3 O29 N28 CONECT O29 1 C27 CONECT N28 3 C27 H281 H282 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C8 C6 H71 H72 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET E04 62 HETNAM E04 3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5' HETNAM 2 E04 -DIMETHYL-6'OXO)TETRAHYDROPYRAN FORMUL E04 C25 H33 N1 O3 RESIDUE E06 28 CONECT O6 1 C5 CONECT C5 3 O6 N4 C7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B C16 H3 CONECT B 4 C3 O2 O1 OXO CONECT O2 2 B H2 CONECT O1 2 B H1 CONECT C16 4 C3 H161 H162 H163 CONECT C7 3 C5 C14 C8 CONECT C14 3 C7 F15 C13 CONECT F15 1 C14 CONECT C8 3 C7 F9 C11 CONECT F9 1 C8 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C14 C12 H13 CONECT OXO 2 B HXO CONECT H4 1 N4 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H2 1 O2 CONECT H1 1 O1 CONECT HXO 1 OXO CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 END HET E06 28 HETNAM E06 [(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihy HETNAM 2 E06 droxy-boron FORMUL E06 C9 H11 B1 F2 N1 O4 1- RESIDUE E07 41 CONECT O2 2 B H2 CONECT B 4 O2 O1 C3 OXT CONECT O1 2 B H1 CONECT C3 4 B C16 N4 H3 CONECT C16 4 C3 H161 H162 H163 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C14 C8 CONECT C14 3 C7 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C7 C11 C9 CONECT C9 4 C8 C10 H91C H92C CONECT C10 3 C9 C21 C17 CONECT C21 3 C10 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C10 C18 H17 CONECT OXT 2 B HXT CONECT H2 1 O2 CONECT H1 1 O1 CONECT H3 1 C3 CONECT HXT 1 OXT CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H4 1 N4 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 END HET E07 41 HETNAM E07 TRIHYDROXY-[(1S)-1-[[2-(PHENYLMETHYL)PHENYL]CARBONYLAMI HETNAM 2 E07 NO]ETHYL]BORON FORMUL E07 C16 H19 B1 N1 O4 1- RESIDUE E08 37 CONECT O6 1 C5 CONECT C5 3 O6 N4 C7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B C16 H3 CONECT B 4 C3 O2 O1 OXT CONECT O2 2 B H2 CONECT O1 2 B H1 CONECT C16 4 C3 H161 H162 H163 CONECT C7 3 C5 C14 C8 CONECT C14 3 C7 C13 H14 CONECT C8 3 C7 C9 C11 CONECT C9 4 C8 C18 C17 H9 CONECT C18 4 C9 H181 H182 H183 CONECT C17 4 C9 H171 H172 H173 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C14 C12 H13 CONECT OXT 2 B HXT CONECT H4 1 N4 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H2 1 O2 CONECT H1 1 O1 CONECT HXT 1 OXT CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H12 1 C12 END HET E08 37 HETNAM E08 TRIHYDROXY-[(1S)-1-[(2-PROPAN-2-YLPHENYL)CARBONYLAMINO] HETNAM 2 E08 ETHYL]BORON FORMUL E08 C12 H19 B1 N1 O4 1- RESIDUE E09 39 CONECT C1 3 C2 C5 N1 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 C17 CONECT C4 3 C3 C6 N19 CONECT C5 3 C1 C6 H51 CONECT C6 3 C4 C5 O9 CONECT O8 1 C2 CONECT O9 1 C6 CONECT N1 3 C1 C11 C12 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 N1 C11 H121 H122 CONECT C17 3 C3 C18 C20 CONECT C18 3 C17 N19 C25 CONECT N19 3 C4 C18 C31 CONECT C20 4 C17 O21 H201 H202 CONECT O21 2 C20 H21 CONECT C25 4 C18 C26 H251 H252 CONECT C26 4 C25 C7 H261 H262 CONECT C7 4 C26 O1 H71 H72 CONECT C31 4 N19 H311 H312 H313 CONECT O1 2 C7 HO1 CONECT H51 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 O21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HO1 1 O1 END HET E09 39 HETNAM E09 3-HYDROXYMETHYL-5-AZIRIDINYL-1METHYL-2-[1H-INDOLE-4,7-D HETNAM 2 E09 IONE]-PROPANOL FORMUL E09 C15 H18 N2 O4 RESIDUE E10 76 CONECT C1 3 N2 C6 O7 CONECT N2 3 C1 C3 H2 CONECT C3 3 N2 C4 C9 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 1 C1 CONECT C9 4 C3 C14 H9C1 H9C2 CONECT C10 4 C4 C13 N17 H10 CONECT C13 4 C10 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT N17 3 C10 C24 H17 CONECT C24 4 N17 C63 H241 H242 CONECT C29 3 N30 C34 O35 CONECT N30 3 C29 C31 H30 CONECT C31 3 N30 C32 C36 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT O35 1 C29 CONECT C36 4 C31 C39 H361 H362 CONECT C37 4 C32 C38 N40 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C36 C38 H391 H392 CONECT N40 3 C37 C41 H40 CONECT C41 4 N40 C70 H411 H412 CONECT C63 4 C24 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C66 H651 H652 CONECT C66 4 C65 C67 H661 H662 CONECT C67 4 C66 C68 H671 H672 CONECT C68 4 C67 C69 H681 H682 CONECT C69 4 C68 C70 H691 H692 CONECT C70 4 C41 C69 H701 H702 CONECT H2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 N17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H30 1 N30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H40 1 N40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 END HET E10 76 HETNAM E10 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-Q HETNAM 2 E10 UINOLYNYL]-1,10-DIAMINODECANE DIHYDROCHLORIDE FORMUL E10 C28 H42 N4 O2 RESIDUE E11 73 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAN CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAC CONECT C5 3 C4 C6 CAF CONECT C6 3 N1 C5 NAM CONECT CAC 3 C4 CAD HAC CONECT CAD 3 CAC CAE OAL CONECT CAE 3 CAD CAF OAK CONECT CAF 3 C5 CAE HAF CONECT OAK 2 CAE CBJ CONECT OAL 2 CAD CBI CONECT NAM 3 C6 CAV HNAM CONECT NAN 3 C2 CAO HNAN CONECT CAO 4 NAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP NAR HAQ HAQA CONECT NAR 3 CAQ CAS CAU CONECT CAS 4 NAR HAS HASA HASB CONECT CAU 4 NAR HAU HAUA HAUB CONECT CAV 4 NAM CAW CBA HAV CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW NAY HAX HAXA CONECT NAY 3 CAX CAZ CBB CONECT CAZ 4 NAY CBA HAZ HAZA CONECT CBA 4 CAV CAZ HBA HBAA CONECT CBB 4 NAY CBC HBB HBBA CONECT CBC 3 CBB CBD CBH CONECT CBD 3 CBC CBE HBD CONECT CBE 3 CBD CBF HBE CONECT CBF 3 CBE CBG HBF CONECT CBG 3 CBF CBH HBG CONECT CBH 3 CBC CBG HBH CONECT CBI 4 OAL HBI HBIA HBIB CONECT CBJ 4 OAK HBJ HBJA HBJB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HNAM 1 NAM CONECT HNAN 1 NAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAUB 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBIB 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBJB 1 CBJ END HET E11 73 HETNAM E11 N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)pr HETNAM 2 E11 opyl]-6,7-dimethoxyquinazoline-2,4-diamine FORMUL E11 C27 H38 N6 O2 RESIDUE E12 82 CONECT C1 3 N2 O7 C6 CONECT N2 3 C1 C3 H2 CONECT O7 1 C1 CONECT C4 3 C5 C10 C3 CONECT C5 3 C4 C6 H5 CONECT C14 4 C9 C13 H141 H142 CONECT N17 3 C24 C10 H17 CONECT C24 4 N17 C63 H241 H242 CONECT C6 3 C1 C5 H6 CONECT C9 4 C14 C3 H9C1 H9C2 CONECT C10 4 C4 N17 C13 H10 CONECT C13 4 C14 C10 H131 H132 CONECT C63 4 C24 C64 H631 H632 CONECT C29 3 N30 C34 O35 CONECT C3 3 N2 C4 C9 CONECT N30 3 C29 C31 H30 CONECT C31 3 N30 C32 C36 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT O35 1 C29 CONECT C36 4 C31 C39 H361 H362 CONECT C37 4 C32 C38 N40 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C36 C38 H391 H392 CONECT N40 3 C37 C41 H40 CONECT C41 4 N40 C72 H411 H412 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C66 H651 H652 CONECT C66 4 C65 C67 H661 H662 CONECT C67 4 C66 C68 H671 H672 CONECT C68 4 C67 C69 H681 H682 CONECT C69 4 C68 C70 H691 H692 CONECT C70 4 C69 C71 H701 H702 CONECT C71 4 C70 C72 H711 H712 CONECT C72 4 C41 C71 H721 H722 CONECT H2 1 N2 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 N17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H30 1 N30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H40 1 N40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 END HET E12 82 HETNAM E12 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-Q HETNAM 2 E12 UINOLYNYL]-1,12-DIAMINODODECANE DIHYDROCHLORIDE FORMUL E12 C30 H46 N4 O2 RESIDUE E13 103 CONECT CB1 3 OA1 OA2 NAJ CONECT OA1 1 CB1 CONECT OA2 2 CB1 CB2 CONECT CB2 4 OA2 HB2 HB2A HB2B CONECT CBF 3 OAK CBM N CONECT NAJ 3 CB1 CBM HNAJ CONECT OAK 1 CBF CONECT CBM 4 CBF NAJ CBK HBM CONECT CBK 3 CBM CAX CAY CONECT CAQ 3 CAT CAU HAQ CONECT CAT 3 CAQ CAX HAT CONECT CAU 3 CAQ CAY HAU CONECT CAX 3 CBK CAT HAX CONECT CAY 3 CBK CAU HAY CONECT N 3 CBF CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAG CG1 CG2 CONECT CAG 4 CB HAG HAGA HAGB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT C 3 CA O NBC CONECT O 1 C CONECT CBI 3 OAN CBN NBR CONECT NBC 3 C CBO HNBC CONECT OAN 1 CBI CONECT CBN 4 CBI CBO OAO HBN CONECT CBJ 3 CBA CAV CAW CONECT CBA 4 CBJ CBO HBA HBAA CONECT CAP 3 CAR CAS HAP CONECT CBO 4 NBC CBN CBA HBO CONECT OAO 2 CBN HOAO CONECT CAV 3 CBJ CAR HAV CONECT CAW 3 CBJ CAS HAW CONECT CAR 3 CAP CAV HAR CONECT CAS 3 CAP CAW HAS CONECT CBH 3 OAM CBQ NBB CONECT NBR 3 CBI CBQ CAZ CONECT OAM 1 CBH CONECT CBQ 4 CBH NBR CBU HBQ CONECT CBU 4 CBQ CAH CAI SBE CONECT CAZ 4 NBR SBE HAZ HAZA CONECT CAH 4 CBU HAH HAHA HAHB CONECT CAI 4 CBU HAI HAIA HAIB CONECT SBE 2 CBU CAZ CONECT NBB 3 CBH CBL HNBB CONECT CBL 4 NBB CBS HBL HBLA CONECT CBS 4 CBL CAB CAC CAD CONECT CAB 4 CBS HAB HABA HABB CONECT CAC 4 CBS HAC HACA HACB CONECT CAD 4 CBS HAD HADA HADB CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB2B 1 CB2 CONECT HNAJ 1 NAJ CONECT HBM 1 CBM CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HN 1 N CONECT HA 1 CA CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HNBC 1 NBC CONECT HBN 1 CBN CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAP 1 CAP CONECT HBO 1 CBO CONECT HOAO 1 OAO CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HBQ 1 CBQ CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HNBB 1 NBB CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD END HET E13 103 HETSYN E13 KNI-10562 HETNAM E13 N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5, HETNAM 2 E13 5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phen HETNAM 3 E13 ylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-p HETNAM 4 E13 henylacetyl}-3-methyl-L-valinamide FORMUL E13 C37 H53 N5 O7 S1 RESIDUE E14 94 CONECT CBF 3 OAK CBM N CONECT NAJ 3 CBM HNAJ HNAA CONECT OAK 1 CBF CONECT CBM 4 CBF NAJ CBK HBM CONECT CBK 3 CBM CAX CAY CONECT CAQ 3 CAT CAU HAQ CONECT CAT 3 CAQ CAX HAT CONECT CAU 3 CAQ CAY HAU CONECT CAX 3 CBK CAT HAX CONECT CAY 3 CBK CAU HAY CONECT N 3 CBF CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAG CG1 CG2 CONECT CAG 4 CB HAG HAGA HAGB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT C 3 CA O NBC CONECT O 1 C CONECT CBI 3 OAN CBN NBR CONECT NBC 3 C CBO HNBC CONECT OAN 1 CBI CONECT CBN 4 CBI CBO OAO HBN CONECT CBJ 3 CBA CAV CAW CONECT CBA 4 CBJ CBO HBA HBAA CONECT CAP 3 CAR CAS HAP CONECT CBO 4 NBC CBN CBA HBO CONECT OAO 2 CBN HOAO CONECT CAV 3 CBJ CAR HAV CONECT CAW 3 CBJ CAS HAW CONECT CAR 3 CAP CAV HAR CONECT CAS 3 CAP CAW HAS CONECT CBH 3 OAM CBQ NBB CONECT NBR 3 CBI CBQ CAZ CONECT OAM 1 CBH CONECT CBQ 4 CBH NBR CBU HBQ CONECT CBU 4 CBQ CAH CAI SBE CONECT CAZ 4 NBR SBE HAZ HAZA CONECT CAH 4 CBU HAH HAHA HAHB CONECT CAI 4 CBU HAI HAIA HAIB CONECT SBE 2 CBU CAZ CONECT CAB 4 CBS HAB HABA HABB CONECT CBS 4 CAB CAC CBL HBS CONECT CAC 4 CBS HAC HACA HACB CONECT CBL 4 CBS NBB HBL HBLA CONECT NBB 3 CBH CBL HNBB CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ CONECT HBM 1 CBM CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HN 1 N CONECT HA 1 CA CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HNBC 1 NBC CONECT HBN 1 CBN CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAP 1 CAP CONECT HBO 1 CBO CONECT HOAO 1 OAO CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HBQ 1 CBQ CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HBS 1 CBS CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HNBB 1 NBB END HET E14 94 HETSYN E14 KNI-10673 HETNAM E14 (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-eth HETNAM 2 E14 anoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-p HETNAM 3 E14 henyl-butanoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thi HETNAM 4 E14 azolidine-4-carboxamide FORMUL E14 C34 H49 N5 O5 S1 RESIDUE E15 97 CONECT CBF 3 OAK CBM N CONECT NAJ 3 CBM HNAJ HNAA CONECT OAK 1 CBF CONECT CBM 4 CBF NAJ CBK HBM CONECT CBK 3 CBM CAX CAY CONECT CAQ 3 CAT CAU HAQ CONECT CAT 3 CAQ CAX HAT CONECT CAU 3 CAQ CAY HAU CONECT CAX 3 CBK CAT HAX CONECT CAY 3 CBK CAU HAY CONECT N 3 CBF CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAG CG1 CG2 CONECT CAG 4 CB HAG HAGA HAGB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT C 3 CA O NBC CONECT O 1 C CONECT CBI 3 OAN CBN NBR CONECT NBC 3 C CBO HNBC CONECT OAN 1 CBI CONECT CBN 4 CBI CBO OAO HBN CONECT CBJ 3 CBA CAV CAW CONECT CBA 4 CBJ CBO HBA HBAA CONECT CAP 3 CAR CAS HAP CONECT CBO 4 NBC CBN CBA HBO CONECT OAO 2 CBN HOAO CONECT CAV 3 CBJ CAR HAV CONECT CAW 3 CBJ CAS HAW CONECT CAR 3 CAP CAV HAR CONECT CAS 3 CAP CAW HAS CONECT CBH 3 OAM CBQ NBB CONECT NBR 3 CBI CBQ CAZ CONECT OAM 1 CBH CONECT CBQ 4 CBH NBR CBU HBQ CONECT CBU 4 CBQ CAH CAI SBE CONECT CAZ 4 NBR SBE HAZ HAZA CONECT CAH 4 CBU HAH HAHA HAHB CONECT CAI 4 CBU HAI HAIA HAIB CONECT SBE 2 CBU CAZ CONECT NBB 3 CBH CBL HNBB CONECT CBL 4 NBB CBS CAA HBL CONECT CBS 4 CBL CAB CAC HBS CONECT CAB 4 CBS HAB HABA HABB CONECT CAC 4 CBS HAC HACA HACB CONECT CAA 4 CBL HAA HAAA HAAB CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ CONECT HBM 1 CBM CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HN 1 N CONECT HA 1 CA CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HNBC 1 NBC CONECT HBN 1 CBN CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAP 1 CAP CONECT HBO 1 CBO CONECT HOAO 1 OAO CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HBQ 1 CBQ CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HNBB 1 NBB CONECT HBL 1 CBL CONECT HBS 1 CBS CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA END HET E15 97 HETSYN E15 KNI-10681 HETNAM E15 (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-eth HETNAM 2 E15 anoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-p HETNAM 3 E15 henyl-butanoyl]-5,5-dimethyl-N-[(2R)-3-methylbutan-2-yl HETNAM 4 E15 ]-1,3-thiazolidine-4-carboxamide FORMUL E15 C35 H51 N5 O5 S1 RESIDUE E16 100 CONECT CBF 3 OAK CBM N CONECT NAJ 3 CBM HNAJ HNAA CONECT OAK 1 CBF CONECT CBM 4 CBF NAJ CBK HBM CONECT CBK 3 CBM CAX CAY CONECT CAQ 3 CAT CAU HAQ CONECT CAT 3 CAQ CAX HAT CONECT CAU 3 CAQ CAY HAU CONECT CAX 3 CBK CAT HAX CONECT CAY 3 CBK CAU HAY CONECT N 3 CBF CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAG CG1 CG2 CONECT CAG 4 CB HAG HAGA HAGB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT C 3 CA O NBC CONECT O 1 C CONECT CBI 3 OAN CBN NBR CONECT NBC 3 C CBO HNBC CONECT OAN 1 CBI CONECT CBN 4 CBI CBO OAO HBN CONECT CBJ 3 CBA CAV CAW CONECT CBA 4 CBJ CBO HBA HBAA CONECT CAP 3 CAR CAS HAP CONECT CBO 4 NBC CBN CBA HBO CONECT OAO 2 CBN HOAO CONECT CAV 3 CBJ CAR HAV CONECT CAW 3 CBJ CAS HAW CONECT CAR 3 CAP CAV HAR CONECT CAS 3 CAP CAW HAS CONECT CBH 3 OAM CBQ NBB CONECT NBR 3 CBI CBQ CAZ CONECT OAM 1 CBH CONECT CBQ 4 CBH NBR CBU HBQ CONECT CBU 4 CBQ CAH CAI SBE CONECT CAZ 4 NBR SBE HAZ HAZA CONECT CAH 4 CBU HAH HAHA HAHB CONECT CAI 4 CBU HAI HAIA HAIB CONECT SBE 2 CBU CAZ CONECT NBB 3 CBH CBL HNBB CONECT CBL 4 NBB CBS CAA HBL CONECT CBS 4 CBL CAB CAC CAD CONECT CAA 4 CBL HAA HAAA HAAB CONECT CAB 4 CBS HAB HABA HABB CONECT CAC 4 CBS HAC HACA HACB CONECT CAD 4 CBS HAD HADA HADB CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ CONECT HBM 1 CBM CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HN 1 N CONECT HA 1 CA CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HNBC 1 NBC CONECT HBN 1 CBN CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAP 1 CAP CONECT HBO 1 CBO CONECT HOAO 1 OAO CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HBQ 1 CBQ CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HNBB 1 NBB CONECT HBL 1 CBL CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD END HET E16 100 HETSYN E16 KNI-10683 HETNAM E16 (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-eth HETNAM 2 E16 anoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-p HETNAM 3 E16 henyl-butanoyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-5,5-dim HETNAM 4 E16 ethyl-1,3-thiazolidine-4-carboxamide FORMUL E16 C36 H53 N5 O5 S1 RESIDUE E17 118 CONECT CB1 3 OA1 CB0 NAJ CONECT OA1 1 CB1 CONECT CB0 4 CB1 NB1 HB0 HB0A CONECT NB1 3 CB0 CA2 CA6 CONECT OA4 2 CA3 CA5 CONECT CA2 4 NB1 CA3 HA2 HA2A CONECT CA6 4 NB1 CA5 HA6 HA6A CONECT CA3 4 OA4 CA2 HA3 HA3A CONECT CA5 4 OA4 CA6 HA5 HA5A CONECT CBF 3 OAK CBM N CONECT NAJ 3 CB1 CBM HNAJ CONECT OAK 1 CBF CONECT CBM 4 CBF NAJ CBK HBM CONECT CBK 3 CBM CAX CAY CONECT CAQ 3 CAT CAU HAQ CONECT CAT 3 CAQ CAX HAT CONECT CAU 3 CAQ CAY HAU CONECT CAX 3 CBK CAT HAX CONECT CAY 3 CBK CAU HAY CONECT N 3 CBF CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAG CG1 CG2 CONECT CAG 4 CB HAG HAGA HAGB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT C 3 CA O NBC CONECT O 1 C CONECT CBI 3 OAN CBN NBR CONECT NBC 3 C CBO HNBC CONECT OAN 1 CBI CONECT CBN 4 CBI CBO OAO HBN CONECT CBJ 3 CBA CAV CAW CONECT CBA 4 CBJ CBO HBA HBAA CONECT CAP 3 CAR CAS HAP CONECT CBO 4 NBC CBN CBA HBO CONECT OAO 2 CBN HOAO CONECT CAV 3 CBJ CAR HAV CONECT CAW 3 CBJ CAS HAW CONECT CAR 3 CAP CAV HAR CONECT CAS 3 CAP CAW HAS CONECT CBH 3 OAM CBQ NBB CONECT NBR 3 CBI CBQ CAZ CONECT OAM 1 CBH CONECT CBQ 4 CBH NBR CBU HBQ CONECT CBU 4 CBQ CAH CAI SBE CONECT CAZ 4 NBR SBE HAZ HAZA CONECT CAH 4 CBU HAH HAHA HAHB CONECT CAI 4 CBU HAI HAIA HAIB CONECT SBE 2 CBU CAZ CONECT NBB 3 CBH CBL HNBB CONECT CBL 4 NBB CBS CAA HBL CONECT CBS 4 CBL CAB CAC CAD CONECT CAA 4 CBL HAA HAAA HAAB CONECT CAB 4 CBS HAB HABA HABB CONECT CAC 4 CBS HAC HACA HACB CONECT CAD 4 CBS HAD HADA HADB CONECT HB0 1 CB0 CONECT HB0A 1 CB0 CONECT HA2 1 CA2 CONECT HA2A 1 CA2 CONECT HA6 1 CA6 CONECT HA6A 1 CA6 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HA5 1 CA5 CONECT HA5A 1 CA5 CONECT HNAJ 1 NAJ CONECT HBM 1 CBM CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HN 1 N CONECT HA 1 CA CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HNBC 1 NBC CONECT HBN 1 CBN CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAP 1 CAP CONECT HBO 1 CBO CONECT HOAO 1 OAO CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HBQ 1 CBQ CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HNBB 1 NBB CONECT HBL 1 CBL CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD END HET E17 118 HETSYN E17 KNI-10729 HETNAM E17 N-{(1S,2S)-1-benzyl-3-[(4R)-5,5-dimethyl-4-{[(1R)-1,2,2 HETNAM 2 E17 -trimethylpropyl]carbamoyl}-1,3-thiazolidin-3-yl]-2-hyd HETNAM 3 E17 roxy-3-oxopropyl}-3-methyl-N~2~-{(2S)-2-[(morpholin-4-y HETNAM 4 E17 lacetyl)amino]-2-phenylacetyl}-L-valinamide FORMUL E17 C42 H62 N6 O7 S1 RESIDUE E18 38 CONECT O20 1 S19 CONECT S19 4 O20 O21 O22 O18 CONECT O21 2 S19 H21 CONECT O22 1 S19 CONECT O18 2 S19 N17 CONECT N17 2 O18 C13 CONECT C13 3 N17 S1 CB CONECT S1 2 C13 C1 CONECT C1 4 S1 C2 H11C H12C CONECT C2 4 C1 N18 H21C H22C CONECT N18 3 C2 C20 C19 CONECT C20 4 N18 H201 H202 H203 CONECT C19 4 N18 H191 H192 H193 CONECT CB 4 C13 CG HB1C HB2C CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT H21 1 O21 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 END HET E18 38 HETNAM E18 2-(DIMETHYLAMINO)ETHYL (1Z)-2-PHENYL-N-(SULFOOXY)ETHANI HETNAM 2 E18 MIDOTHIOATE FORMUL E18 C12 H18 N2 O4 S2 RESIDUE E1B 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAV CONECT C5 3 C4 C6 CAY CONECT C6 3 N1 C5 H6 CONECT CAA 2 CAD HAA CONECT OAB 2 CAR HOAB CONECT OAC 1 CAR CONECT CAD 2 CAA CAS CONECT CAE 3 CAG CAH HAE CONECT CAG 3 CAE CAS HAG CONECT CAH 3 CAE CAT HAH CONECT CAI 3 CAJ CAU HAI CONECT CAJ 3 CAI CAY HAJ CONECT CAL 3 CAS CAT HAL CONECT CAM 3 CAU CAW HAM CONECT NAP 2 CAV CAW CONECT NAQ 3 CAT CAV HNAQ CONECT CAR 3 OAB OAC CAU CONECT CAS 3 CAD CAG CAL CONECT CAT 3 CAH CAL NAQ CONECT CAU 3 CAI CAM CAR CONECT CAV 3 C4 NAP NAQ CONECT CAW 3 CAM NAP CAY CONECT CAY 3 C5 CAJ CAW CONECT H2 1 C2 CONECT H6 1 C6 CONECT HAA 1 CAA CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HNAQ 1 NAQ END HET E1B 38 HETNAM E1B 5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-ca HETNAM 2 E1B rboxylic acid FORMUL E1B C20 H12 N4 O2 RESIDUE E1E 37 CONECT C2 3 C3 C22 H1 CONECT C4 3 C5 C3 S6 CONECT C5 3 C4 C1 H2 CONECT CL1 1 C3 CONECT C3 3 C2 C4 CL1 CONECT S6 4 C4 O8 N11 O7 CONECT O8 1 S6 CONECT N11 3 S6 H3 H4 CONECT O7 1 S6 CONECT C22 3 C2 C1 C9 CONECT C1 3 C5 C22 H5 CONECT C9 3 C22 O12 C10 CONECT O12 1 C9 CONECT C10 4 C9 S13 H6 H7 CONECT S13 2 C10 C14 CONECT C14 3 S13 N17 N15 CONECT N17 2 C14 C18 CONECT C18 3 N17 C21 C19 CONECT C21 4 C18 H8 H9 H10 CONECT C19 3 C18 C16 H11 CONECT C16 3 C19 N15 C20 CONECT N15 2 C14 C16 CONECT C20 4 C16 H12 H13 H14 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 N11 CONECT H4 1 N11 CONECT H5 1 C1 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C20 END HET E1E 37 HETNAM E1E 2-chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acety HETNAM 2 E1E l}benzenesulfonamide FORMUL E1E C14 H14 Cl1 N3 O3 S2 RESIDUE E1F 31 CONECT O18 1 S16 CONECT C13 3 C15 N10 H1 CONECT C1 3 C21 C5 C6 CONECT C2 3 CL1 C21 C3 CONECT CL1 1 C2 CONECT C21 3 C1 C2 H2 CONECT C5 3 C1 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 S16 CONECT S16 4 O18 C3 N19 O17 CONECT N19 3 S16 H5 H6 CONECT O17 1 S16 CONECT C6 3 C1 O12 C7 CONECT O12 1 C6 CONECT C7 4 C6 S8 H7 H8 CONECT S8 2 C7 C9 CONECT C9 3 S8 N11 N10 CONECT N11 2 C9 C14 CONECT C14 3 N11 C15 H9 CONECT C15 3 C13 C14 H10 CONECT N10 2 C13 C9 CONECT H1 1 C13 CONECT H2 1 C21 CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 N19 CONECT H6 1 N19 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C14 CONECT H10 1 C15 END HET E1F 31 HETNAM E1F 2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfo HETNAM 2 E1F namide FORMUL E1F C12 H10 Cl1 N3 O3 S2 RESIDUE E1G 31 CONECT O19 1 S17 CONECT S17 4 O19 O18 N20 C4 CONECT O18 1 S17 CONECT N20 3 S17 H1 H2 CONECT C4 3 S17 C5 C3 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 H4 CONECT C1 3 C6 C2 H5 CONECT C3 3 C4 C2 H6 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 O13 C8 CONECT O13 1 C7 CONECT C8 4 C7 S9 H7 H8 CONECT S9 2 C8 C10 CONECT C10 3 S9 N12 N11 CONECT N12 2 C10 C15 CONECT C15 3 N12 C16 H9 CONECT C16 3 C15 C14 H10 CONECT C14 3 C16 N11 H11 CONECT N11 2 C10 C14 CONECT H1 1 N20 CONECT H2 1 N20 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C1 CONECT H6 1 C3 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C14 END HET E1G 31 HETNAM E1G 3-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide FORMUL E1G C12 H11 N3 O3 S2 RESIDUE E1H 8 CONECT N1 2 CA1 HN11 CONECT CA1 3 N1 CB1 HA12 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT HN11 1 N1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 END HET E1H 8 HETNAM E1H ETHANIMINE FORMUL E1H C2 H5 N1 RESIDUE E1P 28 CONECT C3 4 C2 N1 H3C1 H3C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 4 C2 C5 H1C1 H1C2 CONECT C5 4 C1 C4 H5C1 H5C2 CONECT C4 4 C5 N1 H4C1 H4C2 CONECT N1 3 C3 C4 C6 CONECT C6 3 N1 O2 C7 CONECT O2 1 C6 CONECT C7 3 C6 O3 O4 CONECT O3 1 C7 CONECT O4 2 C7 C8 CONECT C8 4 O4 C9 H8C1 H8C2 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET E1P 28 HETNAM E1P ETHYL OXO(PIPERIDIN-1-YL)ACETATE FORMUL E1P C9 H15 N1 O3 RESIDUE E1S 48 CONECT C1 4 C2 C14 H1 H1A CONECT N1 3 C2 C35 HN1 CONECT C2 3 C1 N1 O2 CONECT O2 1 C2 CONECT C3 4 C4 C35 H3 H3A CONECT N3 3 C13 HN3 HN3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 O6 O7 CONECT O5 1 C13 CONECT O6 2 C5 HO6 CONECT O7 1 C5 CONECT C13 3 N3 O5 C35 CONECT C14 4 C1 C15 H14 H14A CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C30 H17 CONECT C18 3 C15 C31 H18 CONECT C19 3 C20 S23 C30 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C27 H21 CONECT S23 2 C19 C27 CONECT C24 4 C27 H24 H24A H24B CONECT C27 3 C21 S23 C24 CONECT C30 3 C17 C19 C31 CONECT C31 3 C18 C30 H31 CONECT C35 4 N1 C3 C13 H35 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO6 1 O6 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H31 1 C31 CONECT H35 1 C35 END HET E1S 48 HETNAM E1S N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-a HETNAM 2 E1S lpha-glutamine FORMUL E1S C19 H22 N2 O4 S1 RESIDUE E1X 42 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C10 C6 CONECT C10 4 N1 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT O6 1 C6 CONECT C6 3 N1 O6 C5 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H1 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HN3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET E1X 42 HETSYN E1X N1-ETHYL-2'-DEOXYXANTHOSINE 5'-MONOPHOSPHATE HETNAM E1X PHOSPHORIC ACID MONO-[5-(1-ETHYL-2,6-DIOXO-1,2,3,6-TETR HETNAM 2 E1X AHYDRO-PURIN-9-YL)-3-HYDROXY-TETRAHYDRO-FURAN-2-YLMETHY HETNAM 3 E1X L]ESTER FORMUL E1X C12 H17 N4 O8 P1 RESIDUE E20 57 CONECT C1 3 C2 C6 O25 CONECT C2 3 C1 C3 O27 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 O24 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C4 C8 H91 H92 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C17 4 N14 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O24 1 C7 CONECT O25 2 C1 C26 CONECT C26 4 O25 H261 H262 H263 CONECT O27 2 C2 C28 CONECT C28 4 O27 H281 H282 H283 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET E20 57 HETSYN E20 E2020 HETNAM E20 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERI HETNAM 2 E20 DINE FORMUL E20 C24 H29 N1 O3 RESIDUE E27 41 CONECT N1 3 C2 C9 HN1 CONECT C2 3 N1 N3 S14 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 N6 H5 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 C10 CONECT C8 3 C7 C9 C13 CONECT C9 3 N1 C4 C8 CONECT C10 3 C7 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 2 C2 C15 CONECT C15 4 S14 C16 H15 H15A CONECT C16 3 C15 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S24 CONECT C21 3 C20 C22 CL26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT S24 4 C20 O25 O27 N28 CONECT O25 1 S24 CONECT CL26 1 C21 CONECT O27 1 S24 CONECT N28 3 S24 HN28 HN2A CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT HN1 1 N1 END HET E27 41 HETNAM E27 2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)ace HETNAM 2 E27 tyl]benzenesulfonamide FORMUL E27 C18 H13 Cl1 N4 O3 S2 RESIDUE E28 57 CONECT O1 1 C16 CONECT C16 3 O1 N5 C14 CONECT N5 3 C16 C17 H14 CONECT C17 4 N5 C18 H16 H15 CONECT C18 3 C17 C25 C19 CONECT C25 3 C18 C24 H23 CONECT C24 3 C25 C23 H22 CONECT C23 3 C24 O2 C20 CONECT O2 2 C23 C22 CONECT C22 4 O2 C21 H20 H21 CONECT C21 4 C22 C20 H18 H19 CONECT C20 3 C23 C21 C19 CONECT C19 3 C18 C20 H17 CONECT C14 3 C16 C13 N4 CONECT C13 3 C14 C12 H12 CONECT N4 3 C14 C15 H5 CONECT C15 3 N4 C12 H13 CONECT C12 3 C13 C15 C11 CONECT C11 3 C12 N3 C9 CONECT N3 3 C11 N2 H4 CONECT N2 2 N3 C10 CONECT C10 3 N2 C9 H11 CONECT C9 3 C11 C10 C4 CONECT C4 3 C9 C3 C5 CONECT C3 3 C4 C2 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C7 H8 CONECT C7 3 C6 C8 C2 CONECT C8 4 C7 N1 H9 H10 CONECT N1 3 C8 H1 H2 CONECT C2 3 C3 C7 C1 CONECT C1 4 C2 F1 F2 F3 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT H14 1 N5 CONECT H16 1 C17 CONECT H15 1 C17 CONECT H23 1 C25 CONECT H22 1 C24 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H17 1 C19 CONECT H12 1 C13 CONECT H5 1 N4 CONECT H13 1 C15 CONECT H4 1 N3 CONECT H11 1 C10 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H1 1 N1 CONECT H2 1 N1 END HET E28 57 HETNAM E28 4-{4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyr HETNAM 2 E28 azol-5-yl}-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-p HETNAM 3 E28 yrrole-2-carboxamide FORMUL E28 C25 H22 F3 N5 O2 RESIDUE E29 24 CONECT C24 3 O25 C26 OXT CONECT O25 1 C24 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 CL CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 N34 CONECT N34 3 C33 C35 N38 CONECT C35 3 N34 N36 H35 CONECT N36 2 C35 N37 CONECT N37 2 N36 N38 CONECT N38 2 N34 N37 CONECT CL 1 C30 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT OXT 2 C24 HXT CONECT HXT 1 OXT END HET E29 24 HETNAM E29 (2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoi HETNAM 2 E29 c acid FORMUL E29 C10 H7 Cl1 N4 O2 RESIDUE E2B 61 CONECT N30 3 C28 HN30 HN3A CONECT C9 4 C10 C15 C8 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C15 4 C9 C14 C16 H15 CONECT C8 4 C9 C7 H8 H8A CONECT C14 4 C15 C13 C18 C20 CONECT C11 3 C10 C6 C1 CONECT C13 4 C14 C12 H13 H13A CONECT C16 4 C15 C17 H16 H16A CONECT C28 3 N30 C24 O29 CONECT C25 3 C24 C26 H25 CONECT C6 3 C11 C7 C5 CONECT C12 4 C10 C13 H12 H12A CONECT C17 4 C16 C18 C21 H17 CONECT C18 4 C14 C17 O19 H18 CONECT C20 4 C14 H20 H20A H20B CONECT C24 3 C28 C25 C23 CONECT C1 3 C11 C2 H1 CONECT C26 3 C25 C27 H26 CONECT C21 4 C17 C22 H21 H21A CONECT C23 3 C24 C22 H23 CONECT C27 3 C26 C22 H27 CONECT C7 4 C8 C6 H7 H7A CONECT C3 3 C5 C2 O4 CONECT C22 3 C21 C23 C27 CONECT C5 3 C6 C3 H5 CONECT C2 3 C1 C3 H2 CONECT O4 2 C3 HO4 CONECT O29 1 C28 CONECT O19 2 C18 HO19 CONECT HN30 1 N30 CONECT HN3A 1 N30 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H1 1 C1 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT HO19 1 O19 END HET E2B 61 HETNAM E2B 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra- HETNAM 2 E2B 1,3,5(10)-trien-16-yl]methyl}benzamide FORMUL E2B C26 H31 N1 O3 RESIDUE E2I 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 S21 CONECT C13 4 C3 C15 H13 H13A CONECT C15 4 C13 C17 H15 H15A CONECT C17 4 C15 C19 H17 H17A CONECT C19 4 C17 H19 H19A H19B CONECT S21 2 C6 C23 CONECT C23 4 S21 C25 H23 H23A CONECT C25 3 C23 O27 C29 CONECT O27 1 C25 CONECT C29 3 C25 C31 C35 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 S42 CONECT C34 3 C33 C35 H34 CONECT C35 3 C29 C34 H35 CONECT S42 4 C33 O44 O46 N48 CONECT O44 1 S42 CONECT O46 1 S42 CONECT N48 3 S42 HN48 HN4A CONECT H2 1 C2 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HN48 1 N48 CONECT HN4A 1 N48 END HET E2I 43 HETNAM E2I 4-{[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfo HETNAM 2 E2I namide FORMUL E2I C16 H19 N3 O3 S2 RESIDUE E2M 71 CONECT O1 2 C5 C6 CONECT C1 4 C2 F6 F1 F2 CONECT C2 3 C1 C3 C28 CONECT C3 3 C2 S C18 CONECT C4 3 C5 S C17 CONECT C5 3 O1 C4 C14 CONECT C6 4 O1 C7 H6 H6A CONECT F6 1 C1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT S 2 C3 C4 CONECT C17 3 C4 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C5 C15 H14 CONECT C7 4 C6 C12 C8 H7 CONECT C12 4 C7 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C13 C9 H10 CONECT C13 3 C10 O3 O2 CONECT O3 2 C13 HO3 CONECT O2 1 C13 CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C7 C9 H8 H8A CONECT C18 3 C3 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C28 C21 CONECT C28 3 C2 C20 C29 CONECT C29 4 C28 F5 F4 F3 CONECT F5 1 C29 CONECT F4 1 C29 CONECT F3 1 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O5 N CONECT O5 1 C23 CONECT N 3 C23 C27 C24 CONECT C27 4 N C26 H27 H27A CONECT C26 4 C27 O4 H26 H26A CONECT O4 2 C26 C25 CONECT C25 4 O4 C24 H25 H25A CONECT C24 4 N C25 H24 H24A CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 END HET E2M 71 HETNAM E2M cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-y HETNAM 2 E2M l]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]meth HETNAM 3 E2M yl}cyclohexanecarboxylic acid FORMUL E2M C29 H29 F6 N1 O5 S1 RESIDUE E2P 54 CONECT C1 4 C2 H13 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HO6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H78 H79 CONECT C12 3 C11 O12 C13 CONECT O12 1 C12 CONECT C13 3 C9 C12 C14 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 O21 O20 CONECT O21 1 C20 CONECT O20 2 C20 HXT CONECT H13 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H78 1 C11 CONECT H79 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HXT 1 O20 END HET E2P 54 HETNAM E2P PROSTAGLANDIN B2 FORMUL E2P C20 H30 O4 RESIDUE E2Z 41 CONECT N01 2 C02 C05 CONECT C02 3 N01 N03 H02 CONECT N03 3 C02 C04 C12 CONECT C04 3 N03 C05 H04 CONECT C05 3 N01 C04 H05 CONECT C1' 3 C2' C21 C6' CONECT N11 2 C12 C16 CONECT C12 3 N03 N11 N13 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 H16 CONECT C17 4 C14 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C20 HN19 CONECT C2' 3 C1' C3' H2' CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C1' C20 H21 H21A CONECT C3' 3 C2' C4' F7' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT F7' 1 C3' CONECT H02 1 C02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN19 1 N19 CONECT H2' 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET E2Z 41 HETNAM E2Z 2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin- HETNAM 2 E2Z 4-yl]ethyl}ethanamine FORMUL E2Z C17 H18 F1 N5 RESIDUE E30 19 CONECT N11 3 C12 H11 H2 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C15 N19 N22 CONECT N19 3 C18 N20 H19 CONECT N20 2 N19 N21 CONECT N21 2 N20 N22 CONECT N22 2 C18 N21 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 N19 CONECT H2 1 N11 END HET E30 19 HETNAM E30 4-(1H-tetrazol-5-yl)aniline FORMUL E30 C7 H7 N5 RESIDUE E34 25 CONECT O8 1 C4 CONECT C4 3 O8 O7 C1 CONECT O7 2 C4 C11 CONECT C11 4 O7 C13 H1 H2 CONECT C13 4 C11 H3 H4 H5 CONECT C1 3 C4 C3 C2 CONECT C3 3 C1 C6 H6 CONECT C6 3 C3 C9 H7 CONECT C9 3 C6 N12 C5 CONECT N12 3 C9 H8 H9 CONECT C5 3 C9 N10 C2 CONECT N10 3 C5 H10 H11 CONECT C2 3 C1 C5 H12 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C3 CONECT H7 1 C6 CONECT H8 1 N12 CONECT H9 1 N12 CONECT H10 1 N10 CONECT H11 1 N10 CONECT H12 1 C2 END HET E34 25 HETNAM E34 ethyl 3,4-diaminobenzoate FORMUL E34 C9 H12 N2 O2 RESIDUE E35 23 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 O03 H4 H5 CONECT O03 2 C02 C04 CONECT C04 3 O03 O05 C06 CONECT O05 1 C04 CONECT C06 3 C04 C07 C13 CONECT C07 3 C06 C08 H6 CONECT C08 3 C07 O09 C10 CONECT O09 2 C08 H7 CONECT C10 3 C08 C11 H8 CONECT C11 3 C10 O12 C13 CONECT O12 2 C11 H9 CONECT C13 3 C06 C11 H10 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C07 CONECT H7 1 O09 CONECT H8 1 C10 CONECT H9 1 O12 CONECT H10 1 C13 END HET E35 23 HETNAM E35 ethyl 3,5-dihydroxybenzoate FORMUL E35 C9 H10 O4 RESIDUE E36 42 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 O4 H3 H3A CONECT O4 2 C3 C5 CONECT C5 3 O4 C6 C13 CONECT C6 3 O1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 C12 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 S14 CONECT N11 3 C10 C12 HN11 CONECT C12 3 C8 N11 C13 CONECT C13 3 C5 C12 H13 CONECT S14 2 C10 C15 CONECT C15 4 S14 C16 H15 H15A CONECT C16 3 C15 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S24 CONECT C21 3 C20 C22 CL26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT S24 4 C20 O25 O27 N28 CONECT O25 1 S24 CONECT CL26 1 C21 CONECT O27 1 S24 CONECT N28 3 S24 HN28 HN2A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN28 1 N28 CONECT HN2A 1 N28 END HET E36 42 HETNAM E36 2-chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimid HETNAM 2 E36 azol-2-ylsulfanyl)acetyl]benzenesulfonamide FORMUL E36 C17 H14 Cl1 N3 O5 S2 RESIDUE E37 49 CONECT O1 1 C6 CONECT C6 3 O1 N1 C7 CONECT N1 3 C6 H1 H2 CONECT C7 4 C6 C8 N2 H3 CONECT C8 4 C7 C9 H4 H5 CONECT C9 4 C8 C10 H6 H7 CONECT C10 3 C9 O4E O4 CONECT O4E 2 C10 H8 CONECT O4 1 C10 CONECT N2 3 C7 C11 H9 CONECT C11 3 N2 O2 C27 CONECT O2 1 C11 CONECT C27 3 C11 C28 C14 CONECT C28 3 C27 C15 H10 CONECT C15 3 C28 C16 H11 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C14 H12 CONECT C14 3 C27 C17 H13 CONECT C18 3 C16 C19 S7 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 C29 C21 CONECT C29 3 C20 S7 H15 CONECT S7 2 C18 C29 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 H19 CONECT C26 3 C21 C25 H20 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 O4E CONECT H9 1 N2 CONECT H10 1 C28 CONECT H11 1 C15 CONECT H12 1 C17 CONECT H13 1 C14 CONECT H14 1 C19 CONECT H15 1 C29 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C26 END HET E37 49 HETNAM E37 N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutami HETNAM 2 E37 ne FORMUL E37 C22 H20 N2 O4 S1 RESIDUE E38 36 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 S10 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 BR14 CONECT C9 3 C4 C8 H9 CONECT S10 2 C2 C11 CONECT C11 4 S10 C12 H11 H11A CONECT C12 3 C11 O13 C15 CONECT O13 1 C12 CONECT BR14 1 C8 CONECT C15 3 C12 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 S21 CONECT C18 3 C17 C19 CL23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT S21 4 C17 O22 O24 N25 CONECT O22 1 S21 CONECT CL23 1 C18 CONECT O24 1 S21 CONECT N25 3 S21 HN25 HN2A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT HN1 1 N1 END HET E38 36 HETNAM E38 5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-ch HETNAM 2 E38 lorobenzenesulfonamide FORMUL E38 C15 H11 Br1 Cl1 N3 O3 S2 RESIDUE E3G 62 CONECT C1' 4 C2' O7' O20 H1' CONECT C2' 4 C1' C3' O8' H2' CONECT C3' 4 C2' C4' O9' H3' CONECT C4' 4 C3' C5' O10 H4' CONECT C5' 4 C4' C6' O7' H5' CONECT C6' 3 C5' O11 O12 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O19 CONECT C18 4 C13 H181 H182 H183 CONECT O8' 2 C2' HO8 CONECT O9' 2 C3' HO9 CONECT O10 2 C4' HO1 CONECT O11 1 C6' CONECT O12 2 C6' HO2 CONECT O7' 2 C1' C5' CONECT O20 2 C1' C3 CONECT O19 1 C17 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO8 1 O8' CONECT HO9 1 O9' CONECT HO1 1 O10 CONECT HO2 1 O12 END HET E3G 62 HETNAM E3G ESTRONE BETA-D-GLUCURONIDE FORMUL E3G C24 H30 O8 RESIDUE E3O 45 CONECT C2 4 C3 C12 C21 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 C7 C10 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 4 C5 O1 C8 H7 CONECT O1 2 C7 H1 CONECT C8 4 C7 O2 C9 H8 CONECT O2 2 C8 HA CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C5 C9 C12 H10 CONECT C12 4 C2 C10 C14 H12 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 O3 C19 CONECT O3 2 C18 H3 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C2 C16 C20 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H12 1 C12 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H1 1 O1 CONECT H8 1 C8 CONECT HA 1 O2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H3 1 O3 CONECT H19 1 C19 CONECT H20 1 C20 END HET E3O 45 HETNAM E3O (16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL FORMUL E3O C18 H24 O3 RESIDUE E3P 58 CONECT C1 3 C2 O6 O7 CONECT N1 3 C4 C6 HN1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 C6 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C5 HN3 HN3A CONECT C4 4 N1 C3 C5 H4 CONECT C5 3 N3 C4 O5 CONECT O5 1 C5 CONECT C6 3 N1 O2 C7 CONECT O6 1 C1 CONECT C7 4 C6 C8 H7 H7A CONECT O7 2 C1 HO7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C19 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C16 C36 C37 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C19 H17 CONECT C19 3 C12 C17 C35 CONECT C35 3 C19 C36 H35 CONECT C36 3 C15 C35 H36 CONECT C37 3 C15 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 END HET E3P 58 HETNAM E3P N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha- HETNAM 2 E3P glutamine FORMUL E3P C26 H26 N2 O4 RESIDUE E41 55 CONECT O1 2 N1 H1O CONECT N1 3 O1 C H1 CONECT N 3 CA S1 C18 CONECT CA 4 N C CB HA CONECT C 3 N1 CA O CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT S1 4 N O3 O4 C6 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C6 3 S1 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C11 H8 CONECT C9 3 C6 C10 H9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C8 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C17 C18 H161 H162 CONECT C17 4 C16 C19 C20 H17 CONECT C18 4 N C16 H181 H182 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 H201 H202 H203 CONECT H1 1 N1 CONECT HA 1 CA CONECT H181 1 C18 CONECT H182 1 C18 CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1O 1 O1 END HET E41 55 HETNAM E41 N-hydroxy-N^2^-(3-methylbutyl)-N^2^-(naphthalen-2-ylsul HETNAM 2 E41 fonyl)-D-valinamide FORMUL E41 C20 H28 N2 O4 S1 RESIDUE E43 54 CONECT O1 1 W1 CONECT O2 1 W2 CONECT O3 1 W3 CONECT O4 1 W4 CONECT O5 1 W5 CONECT O6 1 W6 CONECT O7 1 W7 CONECT O8 1 W8 CONECT O9 1 W9 CONECT O10 1 W10 CONECT O11 1 W11 CONECT O12 1 W12 CONECT O13 2 W7 W9 CONECT O14 2 W11 W12 CONECT O15 2 W7 W8 CONECT O16 2 W3 W6 CONECT O17 2 W1 W2 CONECT O18 2 W4 W7 CONECT O19 2 W7 W11 CONECT O20 2 W4 W11 CONECT O21 2 W1 W8 CONECT O22 2 W8 W9 CONECT O23 2 W4 W6 CONECT O24 2 W5 W6 CONECT O25 2 W10 W12 CONECT O26 2 W2 W5 CONECT O27 2 W6 W12 CONECT O28 2 W4 W5 CONECT O29 2 W1 W10 CONECT O30 2 W2 W3 CONECT O31 2 W10 W11 CONECT O32 2 W3 W12 CONECT O33 2 W5 W9 CONECT O34 2 W2 W9 CONECT O35 2 W8 W10 CONECT O36 2 W1 W3 CONECT O37 4 W4 W5 W6 H37 CONECT O38 3 W7 W8 W9 CONECT O39 4 W10 W11 W12 H39 CONECT O40 3 W1 W2 W3 CONECT H39 1 O39 CONECT H37 1 O37 END HET E43 54 HETNAM E43 12-POLYTUNGSTATE FORMUL E43 H2 O40 W12 6+ RESIDUE E46 47 CONECT FAA 1 CBB CONECT CBB 4 FAA FAB FAC OAT CONECT FAB 1 CBB CONECT FAC 1 CBB CONECT OAT 2 CBB CAU CONECT CAU 3 OAT CAI CAE CONECT CAI 3 CAU CAW HAI CONECT CAE 3 CAU CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAW HAF CONECT CAW 3 CAI CAF NBA CONECT NBA 3 CAW NAP CAY CONECT NAP 2 NBA NAO CONECT NAO 2 NAP CAX CONECT CAX 3 NAO CAH CAY CONECT CAH 3 CAX CAG HAH CONECT CAG 3 CAH CAV HAG CONECT CAY 3 NBA CAX NAQ CONECT NAQ 2 CAY CAV CONECT CAV 3 CAG NAQ NAS CONECT NAS 3 CAV CAN HAS CONECT CAN 4 NAS CAZ HAN1 HAN2 CONECT CAZ 4 CAN CAL CAM HAZ CONECT CAL 4 CAZ CAJ HAL1 HAL2 CONECT CAM 4 CAZ CAK HAM1 HAM2 CONECT CAK 4 CAM NAR HAK1 HAK2 CONECT NAR 3 CAK CAJ HAR CONECT CAJ 4 CAL NAR HAJ1 HAJ2 CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAS 1 NAS CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAZ 1 CAZ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAR 1 NAR END HET E46 47 HETNAM E46 N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)pheny HETNAM 2 E46 l]-[1,2,3]triazolo[4,5-b]pyridin-5-amine FORMUL E46 C18 H19 F3 N6 O1 RESIDUE E49 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 S7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C12 CONECT S7 2 C2 C8 CONECT C8 4 S7 C9 H8 H8A CONECT C9 3 C8 O10 C13 CONECT O10 1 C9 CONECT C11 4 C4 H11 H11A H11B CONECT C12 4 C6 H12 H12A H12B CONECT C13 3 C9 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 S19 CONECT C16 3 C15 C17 CL21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S19 4 C15 O20 O22 N23 CONECT O20 1 S19 CONECT O22 1 S19 CONECT N23 3 S19 HN23 HN2A CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT CL21 1 C16 END HET E49 37 HETNAM E49 2-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acety HETNAM 2 E49 l}benzenesulfonamide FORMUL E49 C14 H14 Cl1 N3 O3 S2 RESIDUE E4B 22 CONECT C1 4 C6 H1 H2 H3 CONECT C6 4 C1 O1 H4 H5 CONECT O1 2 C6 C7 CONECT C7 3 O1 O2 C9 CONECT O2 1 C7 CONECT C9 3 C7 C4 C5 CONECT C4 3 C9 C2 H6 CONECT C2 3 C4 C8 H7 CONECT C8 3 C2 O3 C3 CONECT O3 2 C8 H8 CONECT C3 3 C8 C5 H9 CONECT C5 3 C9 C3 H10 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C4 CONECT H7 1 C2 CONECT H8 1 O3 CONECT H9 1 C3 CONECT H10 1 C5 END HET E4B 22 HETSYN E4B Ethyl p-hydroxybenzoate HETNAM E4B ethyl 4-hydroxybenzoate FORMUL E4B C9 H10 O3 RESIDUE E4D 62 CONECT C1 4 C2 S11 C12 H1 CONECT C2 4 C1 O3 C19 H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 S11 CONECT S11 2 C1 C10 CONECT C12 3 C1 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C22 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C33 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N28 C32 H331 H332 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET E4D 62 HETSYN E4D COMPOUND 4-D HETNAM E4D (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHY HETNAM 2 E4D DRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL FORMUL E4D C27 H29 N1 O4 S1 RESIDUE E4F 56 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C10 C12 C13 CONECT C8 3 C3 C9 C15 CONECT C9 3 C4 C8 C17 CONECT C10 3 C5 C7 C19 CONECT C11 3 C6 C12 O28 CONECT C12 3 C7 C11 O29 CONECT C13 3 C7 O30 O26 CONECT C14 3 C20 N25 O27 CONECT C15 4 C8 C18 H7 H8 CONECT C16 4 O28 O29 H9 H10 CONECT C17 4 C9 C18 C19 H11 CONECT C18 4 C15 C17 N25 H12 CONECT C19 4 C10 C17 H13 H14 CONECT C20 4 C14 C21 H15 H16 CONECT C21 4 C20 C22 H17 H18 CONECT C22 4 C21 C23 H19 H20 CONECT C23 4 C22 N24 H21 H22 CONECT N25 3 C14 C18 H23 CONECT N24 3 C23 H24 H25 CONECT O30 2 C13 H27 CONECT O26 1 C13 CONECT O27 1 C14 CONECT O28 2 C11 C16 CONECT O29 2 C12 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 N25 CONECT H24 1 N24 CONECT H25 1 N24 CONECT H27 1 O30 END HET E4F 56 HETNAM E4F 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-i HETNAM 2 E4F nden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid FORMUL E4F C23 H26 N2 O5 RESIDUE E4H 49 CONECT CAD 4 CAR HAD1 HAD2 HAD3 CONECT CAR 4 CAD CAL CAT HAR CONECT CAL 4 CAR CAQ HAL1 HAL2 CONECT CAQ 4 CAL CAC CAN HAQ CONECT CAC 4 CAQ HAC1 HAC2 HAC3 CONECT CAN 3 CAQ OAF CAI CONECT OAF 1 CAN CONECT CAI 3 CAN CAJ HAI CONECT CAJ 3 CAI CAP HAJ CONECT CAP 4 CAJ CAB CAU HAP CONECT CAB 4 CAP HAB1 HAB2 HAB3 CONECT CAU 4 CAP CAK OAM HAU CONECT CAK 4 CAU CAA HAK1 HAK2 CONECT CAA 4 CAK HAA1 HAA2 HAA3 CONECT OAM 2 CAU CAO CONECT CAO 3 OAM OAG CAS CONECT OAG 1 CAO CONECT CAS 4 CAO CAE CAT HAS CONECT CAE 4 CAS HAE1 HAE2 HAE3 CONECT CAT 4 CAR CAS OAH HAT CONECT OAH 2 CAT HOAH CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAR 1 CAR CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAQ 1 CAQ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAU 1 CAU CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAS 1 CAS CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAT 1 CAT CONECT HOAH 1 OAH END HET E4H 49 HETNAM E4H (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TE HETNAM 2 E4H TRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE FORMUL E4H C17 H28 O4 RESIDUE E4M 98 CONECT N1 2 C2 C8A CONECT C2 3 N1 N3 NA2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C4A OH4 CONECT N5 3 C6 C10 C4A CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 C7M H7 CONECT N8 3 C7 C8A HN8 CONECT C9 4 C6 N10 C9M H9 CONECT PA 4 O2A O1A O3A O5J CONECT C10 3 N5 N10 H10 CONECT N10 3 C9 C10 C14 CONECT C11 3 C12 C16 CX1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O2A 2 PA C27 CONECT C1J 4 C2J O4J OX5 H1J CONECT O1A 2 PA HO1A CONECT C2J 4 C1J O2J C3J H2J CONECT O2J 2 C2J HO2J CONECT O3A 1 PA CONECT C3J 4 C2J O3J C4J H3J CONECT O3J 2 C3J HO3J CONECT C4A 3 C4 N5 C8A CONECT C4J 4 C3J O4J C5J H4J CONECT O4J 2 C1J C4J CONECT C5J 4 C4J O5J H5J H5JA CONECT O5J 2 PA C5J CONECT C7M 4 C7 H7M H7MA H7MB CONECT C8A 3 N1 N8 C4A CONECT C9M 4 C9 H9M H9MA H9MB CONECT NA2 3 C2 HNA2 HNAA CONECT OH4 1 C4 CONECT CX1 4 C11 CX2 HX1 HX1A CONECT CX2 4 CX1 OX2 CX3 HX2 CONECT OX2 2 CX2 HOX2 CONECT CX3 4 CX2 OX3 CX4 HX3 CONECT OX3 2 CX3 HOX3 CONECT CX4 4 CX3 OX4 CX5 HX4 CONECT OX4 2 CX4 HOX4 CONECT CX5 4 CX4 OX5 HX5 HX5A CONECT OX5 2 C1J CX5 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT C27 4 O2A C28 C31 H38 CONECT H1J 1 C1J CONECT HO1A 1 O1A CONECT H2J 1 C2J CONECT HO2J 1 O2J CONECT H3J 1 C3J CONECT HO3J 1 O3J CONECT H4J 1 C4J CONECT H5J 1 C5J CONECT H5JA 1 C5J CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H9M 1 C9M CONECT H9MA 1 C9M CONECT H9MB 1 C9M CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HX1 1 CX1 CONECT HX1A 1 CX1 CONECT HX2 1 CX2 CONECT HOX2 1 OX2 CONECT HX3 1 CX3 CONECT HOX3 1 OX3 CONECT HX4 1 CX4 CONECT HOX4 1 OX4 CONECT HX5 1 CX5 CONECT HX5A 1 CX5 CONECT C28 4 C27 C29 H39 H40 CONECT C29 4 C28 C30 H41 H42 CONECT C30 3 C29 O13 O14 CONECT O13 1 C30 CONECT O14 2 C30 H43 CONECT C31 3 C27 O15 O16 CONECT O15 1 C31 CONECT O16 2 C31 H44 CONECT H38 1 C27 CONECT H39 1 C28 CONECT H40 1 C28 CONECT H41 1 C29 CONECT H42 1 C29 CONECT H43 1 O14 CONECT H44 1 O16 END HET E4M 98 HETNAM E4M 1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a HETNAM 2 E4M ,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]phen HETNAM 3 E4M yl}-1-deoxy-5-O-{5-O-[(S)-{[(1S)-1,3-dicarboxypropyl]ox HETNAM 4 E4M y}(hydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-ribitol FORMUL E4M C31 H44 N6 O16 P1 1+ RESIDUE E4N 29 CONECT N 4 C11 C21 C31 C41 CONECT C11 4 N C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C21 4 N C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C31 4 N C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C41 4 N C42 H411 H412 CONECT C42 4 C41 H421 H422 H423 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET E4N 29 HETNAM E4N TETRAETHYLAMMONIUM ION FORMUL E4N C8 H20 N1 1+ RESIDUE E4P 21 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 H41 H42 CONECT O4 2 C4 P CONECT P 4 O4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET E4P 21 HETNAM E4P ERYTHOSE-4-PHOSPHATE FORMUL E4P C4 H9 O7 P1 RESIDUE E50 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 S7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C11 CONECT C6 3 N1 C5 H6 CONECT S7 2 C2 C8 CONECT C8 4 S7 C9 H8 H8A CONECT C9 3 C8 O10 C13 CONECT O10 1 C9 CONECT C11 4 C5 C12 H11 H11A CONECT C12 4 C11 H12 H12A H12B CONECT C13 3 C9 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 S19 CONECT C16 3 C15 C17 CL21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S19 4 C15 O20 O22 N23 CONECT O20 1 S19 CONECT CL21 1 C16 CONECT O22 1 S19 CONECT N23 3 S19 HN23 HN2A CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN23 1 N23 CONECT HN2A 1 N23 END HET E50 37 HETNAM E50 2-chloro-5-{[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}ben HETNAM 2 E50 zenesulfonamide FORMUL E50 C14 H14 Cl1 N3 O3 S2 RESIDUE E52 65 CONECT C1 3 C2 C6 O23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N21 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT C7 4 N22 H7 H7A H7B CONECT C8 3 C9 C10 N21 CONECT C9 3 C5 C8 C13 CONECT C10 3 C8 C11 N20 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 C18 CONECT C13 3 C9 C12 C14 CONECT C14 3 C13 N22 O25 CONECT C15 3 C16 N20 H15 CONECT C16 3 C15 C17 F CONECT C17 3 C11 C16 H17 CONECT C18 3 C12 N22 O24 CONECT F 1 C16 CONECT N20 3 C10 C15 RU CONECT N21 3 C4 C8 RU CONECT N22 3 C7 C14 C18 CONECT O23 2 C1 HO23 CONECT O24 1 C18 CONECT O25 1 C14 CONECT C27 2 RU O28 CONECT O28 1 C27 CONECT C29 4 RU C30 C33 H20 CONECT C30 4 RU C29 C31 C34 CONECT C31 4 RU C30 C32 H21 CONECT C32 4 RU C31 C33 H22 CONECT C33 4 RU C29 C32 H23 CONECT C34 3 C30 N39 O40 CONECT C35 4 C36 C37 C38 N39 CONECT C36 4 C35 H36 H36A H36B CONECT C37 4 C35 O41 H37 H37A CONECT C38 4 C35 O42 H38 H38A CONECT N39 3 C34 C35 HN39 CONECT O40 1 C34 CONECT O41 2 C37 HO41 CONECT O42 2 C38 HO42 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HO23 1 O23 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN39 1 N39 CONECT HO41 1 O41 CONECT HO42 1 O42 CONECT H20 1 C29 CONECT H21 1 C31 CONECT H22 1 C32 CONECT H23 1 C33 END HET E52 65 HETNAM E52 Methylated Ruthenium Pyridocarbazole FORMUL E52 C29 H23 F1 N4 O7 Ru1 RESIDUE E55 215 CONECT CAB 4 CAT HAB1 HAB2 HAB3 CONECT CAT 4 CAB CAZ HAT1 HAT2 CONECT CAZ 4 CAT CBF HAZ1 HAZ2 CONECT CBF 4 CAZ CBJ HBF1 HBF2 CONECT CBJ 4 CBF CBM HBJ1 HBJ2 CONECT CBM 4 CBJ CBP HBM1 HBM2 CONECT CBP 4 CBM CBR HBP1 HBP2 CONECT CBR 4 CBP CBU HBR1 HBR2 CONECT CBU 4 CBR CBY HBU1 HBU2 CONECT CBY 4 CBU CCD HBY1 HBY2 CONECT CCD 4 CBY CCV HCD1 HCD2 CONECT CCV 3 CCD OAG CCH CONECT OAG 1 CCV CONECT CCH 4 CCV CCX HCH1 HCH2 CONECT CCX 3 CCH OAI N2 CONECT OAI 1 CCX CONECT N2 3 CCX C2 HN2 CONECT C2 4 N2 C3 C1 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT O3 2 C3 CCB CONECT CCB 4 O3 CBX HCB1 HCB2 CONECT CBX 4 CCB CBT HBX1 HBX2 CONECT CBT 4 CBX CBQ HBT1 HBT2 CONECT CBQ 4 CBT CBN HBQ1 HBQ2 CONECT CBN 4 CBQ CBK HBN1 HBN2 CONECT CBK 4 CBN CBG HBK1 HBK2 CONECT CBG 4 CBK CBA HBG1 HBG2 CONECT CBA 4 CBG CAU HBA1 HBA2 CONECT CAU 4 CBA CAC HAU1 HAU2 CONECT CAC 4 CAU HAC1 HAC2 HAC3 CONECT C1 4 C2 O1 O5 H1 CONECT O1 2 C1 PDJ CONECT PDJ 4 O1 OAM OAN OAJ CONECT OAM 2 PDJ HAM CONECT OAN 2 PDJ HAN CONECT OAJ 1 PDJ CONECT O5 2 C1 C5 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 CDC CONECT CDC 4 O6 OCR CDE HDC CONECT OCR 2 CDC CDB CONECT CDB 4 OCR CCI CDI HDB CONECT CCI 4 CDB OCM HCI1 HCI2 CONECT OCM 2 CCI CAE CONECT CAE 4 OCM HAE1 HAE2 HAE3 CONECT CDI 4 CDB OCU CDH HDI CONECT OCU 2 CDI PDK CONECT PDK 4 OCU OAO OAP OAK CONECT OAO 2 PDK HAO CONECT OAP 2 PDK HAP CONECT OAK 1 PDK CONECT CDH 4 CDI OCP CDE HDH CONECT OCP 2 CDH CCC CONECT CCC 4 OCP CCG HCC1 HCC2 CONECT CCG 4 CCC CCY HCG1 HCG2 CONECT CCY 4 CCG OCN CCF HCY CONECT OCN 2 CCY CAF CONECT CAF 4 OCN HAF1 HAF2 HAF3 CONECT CCF 4 CCY CCA HCF1 HCF2 CONECT CCA 4 CCF CBW HCA1 HCA2 CONECT CBW 4 CCA CBH HBW1 HBW2 CONECT CBH 4 CBW CBB HBH1 HBH2 CONECT CBB 4 CBH CAV HBB1 HBB2 CONECT CAV 4 CBB CAD HAV1 HAV2 CONECT CAD 4 CAV HAD1 HAD2 HAD3 CONECT CDE 4 CDC CDH NCK HDE CONECT NCK 3 CDE CCW HCK CONECT CCW 3 NCK OAH CCE CONECT OAH 1 CCW CONECT CCE 4 CCW CBZ HCE1 HCE2 CONECT CBZ 4 CCE CBV HBZ1 HBZ2 CONECT CBV 4 CBZ CBS HBV1 HBV2 CONECT CBS 4 CBV CBO HBS1 HBS2 CONECT CBO 4 CBS CBL HBO1 HBO2 CONECT CBL 4 CBO CBI HBL1 HBL2 CONECT CBI 4 CBL CBD HBI1 HBI2 CONECT CBD 4 CBI CAX HBD1 HBD2 CONECT CAX 4 CBD CAR HAX1 HAX2 CONECT CAR 3 CAX CAQ HAR CONECT CAQ 3 CAR CAW HAQ CONECT CAW 4 CAQ CBC HAW1 HAW2 CONECT CBC 4 CAW CBE HBC1 HBC2 CONECT CBE 4 CBC CAY HBE1 HBE2 CONECT CAY 4 CBE CAS HAY1 HAY2 CONECT CAS 4 CAY CAA HAS1 HAS2 CONECT CAA 4 CAS HAA1 HAA2 HAA3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HCE1 1 CCE CONECT HCE2 1 CCE CONECT HCK 1 NCK CONECT HDE 1 CDE CONECT HDC 1 CDC CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HAM 1 OAM CONECT HAN 1 OAN CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HCH1 1 CCH CONECT HCH2 1 CCH CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H3 1 C3 CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT H4 1 C4 CONECT HO4 1 O4 CONECT HDB 1 CDB CONECT HCI1 1 CCI CONECT HCI2 1 CCI CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HDI 1 CDI CONECT HAO 1 OAO CONECT HAP 1 OAP CONECT HDH 1 CDH CONECT HCC1 1 CCC CONECT HCC2 1 CCC CONECT HCG1 1 CCG CONECT HCG2 1 CCG CONECT HCY 1 CCY CONECT HCF1 1 CCF CONECT HCF2 1 CCF CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF END HET E55 215 HETSYN E55 E5564, ERITORAN HETNAM E55 3-O-DECYL-2-DEOXY-6-O-{2-DEOXY-3-O-[(3R)-3-METHOXYDECYL HETNAM 2 E55 ]-6-O-METHYL-2-[(11Z)-OCTADEC-11-ENOYLAMINO]-4-O-PHOSPH HETNAM 3 E55 ONO-BETA-D-GLUCOPYRANOSYL}-2-[(3-OXOTETRADECANOYL)AMINO HETNAM 4 E55 ]-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE FORMUL E55 C66 H126 N2 O19 P2 RESIDUE E57 57 CONECT O1 1 C8 CONECT C8 3 O1 N1 C9 CONECT N1 3 C8 C7 H8 CONECT C7 4 N1 C22 C3 H1 CONECT C22 4 C7 O3 H25 H24 CONECT O3 2 C22 H26 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C1 H7 CONECT C1 3 C2 C6 CL CONECT CL 1 C1 CONECT C9 3 C8 C12 N2 CONECT C12 3 C9 C11 H10 CONECT C11 3 C12 C10 C13 CONECT C10 3 C11 N2 H9 CONECT N2 3 C9 C10 H2 CONECT C13 3 C11 C16 N3 CONECT C16 3 C13 C17 C15 CONECT C17 4 C16 H12 H14 H13 CONECT C15 3 C16 N4 H11 CONECT N4 2 C15 C14 CONECT C14 3 N4 N3 N5 CONECT N3 2 C13 C14 CONECT N5 3 C14 C18 H15 CONECT C18 4 N5 C21 C19 H3 CONECT C21 4 C18 O2 H21 H22 CONECT O2 2 C21 H23 CONECT C19 4 C18 C20 H16 H17 CONECT C20 4 C19 H19 H20 H18 CONECT H8 1 N1 CONECT H1 1 C7 CONECT H25 1 C22 CONECT H24 1 C22 CONECT H26 1 O3 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H10 1 C12 CONECT H9 1 C10 CONECT H2 1 N2 CONECT H12 1 C17 CONECT H14 1 C17 CONECT H13 1 C17 CONECT H11 1 C15 CONECT H15 1 N5 CONECT H3 1 C18 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 O2 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H18 1 C20 END HET E57 57 HETNAM E57 N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-{[(2S)- HETNAM 2 E57 1-hydroxybutan-2-yl]amino}-5-methylpyrimidin-4-yl)-1H-p HETNAM 3 E57 yrrole-2-carboxamide FORMUL E57 C22 H26 Cl1 N5 O3 RESIDUE E59 35 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 C3 O7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C8 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 S9 CONECT O7 1 C2 CONECT C8 4 C4 H8 H8A H8B CONECT S9 2 C6 C10 CONECT C10 4 S9 C11 H10 H10A CONECT C11 3 C10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 S19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S19 4 C16 O20 O21 N22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 HN22 HN2A CONECT H1 1 N1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN22 1 N22 CONECT HN2A 1 N22 END HET E59 35 HETNAM E59 4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl] HETNAM 2 E59 acetyl}benzenesulfonamide FORMUL E59 C13 H13 N3 O4 S2 RESIDUE E5G 40 CONECT O6 2 C6 H1 CONECT C6 4 O6 C5 H2 H3 CONECT C5 4 C6 O5 C4 H4 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H5 CONECT O4 2 C4 H6 CONECT C3 4 C4 O3 C2 H7 CONECT O3 2 C3 H8 CONECT C2 4 C3 O2 C1 H9 CONECT O2 2 C2 H10 CONECT C1 4 O5 C2 O1 H11 CONECT O1 2 C1 C15 CONECT C15 4 O1 C14 H12 H13 CONECT C14 4 C15 C13 H14 H15 CONECT C13 4 C14 C12 H16 H17 CONECT C12 4 C13 C11 H18 H19 CONECT C11 4 C12 O11 H20 H21 CONECT O11 2 C11 H22 CONECT H1 1 O6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 O4 CONECT H7 1 C3 CONECT H8 1 O3 CONECT H9 1 C2 CONECT H10 1 O2 CONECT H11 1 C1 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 O11 END HET E5G 40 HETNAM E5G 5-hydroxypentyl alpha-D-glucopyranoside FORMUL E5G C11 H22 O7 RESIDUE E5S 63 CONECT CAO 4 CAM NBD H1 H2 CONECT CAM 4 CAO CBB H3 H4 CONECT CBB 4 CAM CAN CBF H5 CONECT CAN 4 CBB CAP H6 H7 CONECT CAP 4 CAN NBD H8 H9 CONECT NBD 3 CAO CAP CAT CONECT CAT 4 NBD CBF H11 H12 CONECT CBF 4 CBB CAT OAC CAE CONECT OAC 2 CBF H13 CONECT CAE 2 CBF CAD CONECT CAD 2 CAE CAX CONECT CAX 3 CAD CAK CAZ CONECT CAK 3 CAX CAL H14 CONECT CAL 3 CAK CAY H15 CONECT CAY 3 CAL NBE NAU CONECT NBE 3 CAY CAS CAR CONECT CAS 4 NBE CBC H16 H17 CONECT CAR 4 NBE CBA H18 H19 CONECT CBA 4 CAR OAB CBC H20 CONECT OAB 2 CBA H21 CONECT CBC 4 CAS CBA OAV H22 CONECT OAV 2 CBC CAA CONECT CAA 4 OAV H23 H24 H25 CONECT NAU 2 CAY CAZ CONECT CAZ 3 CAX NAU CAQ CONECT CAQ 4 CAZ CAW H26 H27 CONECT CAW 3 CAQ CAI CAJ CONECT CAI 3 CAW CAG H28 CONECT CAG 3 CAI CAF H29 CONECT CAF 3 CAG CAH H30 CONECT CAH 3 CAF CAJ H31 CONECT CAJ 3 CAW CAH H32 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 CBB CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAP CONECT H9 1 CAP CONECT H11 1 CAT CONECT H12 1 CAT CONECT H13 1 OAC CONECT H14 1 CAK CONECT H15 1 CAL CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CBA CONECT H21 1 OAB CONECT H22 1 CBC CONECT H23 1 CAA CONECT H24 1 CAA CONECT H25 1 CAA CONECT H26 1 CAQ CONECT H27 1 CAQ CONECT H28 1 CAI CONECT H29 1 CAG CONECT H30 1 CAF CONECT H31 1 CAH CONECT H32 1 CAJ END HET E5S 63 HETNAM E5S (3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrroli HETNAM 2 E5S din-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan HETNAM 3 E5S -3-ol FORMUL E5S C26 H31 N3 O3 RESIDUE E63 54 CONECT O 1 C1 CONECT C1 3 O C3 N1 CONECT C3 3 C1 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C23 N3 CONECT C23 3 C6 C2 H21 CONECT C2 3 C3 C23 N2 CONECT N2 3 C2 N1 H3 CONECT N1 3 C1 N2 H2 CONECT N3 3 C6 C7 H6 CONECT C7 3 N3 N9 N4 CONECT N9 2 C7 C22 CONECT C22 3 N9 C15 H20 CONECT C15 3 C22 N8 C8 CONECT N8 3 C15 C16 H14 CONECT C16 3 N8 C21 C17 CONECT C21 3 C16 C20 H19 CONECT C20 3 C21 C19 H18 CONECT C19 3 C20 C18 H17 CONECT C18 3 C19 C17 H16 CONECT C17 3 C16 C18 H15 CONECT C8 3 C15 N4 N5 CONECT N4 2 C7 C8 CONECT N5 3 C8 C9 H7 CONECT C9 3 N5 C11 N6 CONECT C11 3 C9 C10 H8 CONECT C10 3 C11 N7 C12 CONECT N7 2 C10 N6 CONECT N6 3 C9 N7 H1 CONECT C12 4 C10 C14 C13 H9 CONECT C14 4 C12 C13 H12 H13 CONECT C13 4 C12 C14 H11 H10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H21 1 C23 CONECT H3 1 N2 CONECT H2 1 N1 CONECT H6 1 N3 CONECT H20 1 C22 CONECT H14 1 N8 CONECT H19 1 C21 CONECT H18 1 C20 CONECT H17 1 C19 CONECT H16 1 C18 CONECT H15 1 C17 CONECT H7 1 N5 CONECT H8 1 C11 CONECT H1 1 N6 CONECT H9 1 C12 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H11 1 C13 CONECT H10 1 C13 END HET E63 54 HETNAM E63 6-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-5-(phenyla HETNAM 2 E63 mino)pyrimidin-2-yl}amino)-1,2-dihydro-3H-indazol-3-one FORMUL E63 C23 H21 N9 O1 RESIDUE E64 55 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C6 HN1 CONECT C6 4 N1 C7 C11 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 3 C6 O5 N2 CONECT O5 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N3 H151 H152 CONECT N3 3 C15 C16 HN3 CONECT C16 3 N3 N4 N5 CONECT N4 3 C16 HN41 HN42 CONECT N5 3 C16 HN51 HN52 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET E64 55 HETNAM E64 N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL] HETNAM 2 E64 -GUANIDINE FORMUL E64 C15 H30 N5 O5 1+ RESIDUE E65 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 S7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C12 CONECT S7 2 C2 C8 CONECT C8 4 S7 C9 H8 H8A CONECT C9 3 C8 O10 C13 CONECT O10 1 C9 CONECT C11 4 C4 H11 H11A H11B CONECT C12 4 C6 H12 H12A H12B CONECT C13 3 C9 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 S19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S19 4 C16 O20 O21 N22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 HN22 HN2A CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN22 1 N22 CONECT HN2A 1 N22 END HET E65 37 HETNAM E65 4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzene HETNAM 2 E65 sulfonamide FORMUL E65 C14 H15 N3 O3 S2 RESIDUE E67 87 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAU CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAF CONECT C5 3 C4 C6 CAC CONECT C6 3 N1 C5 NAN CONECT CAA 3 CAB CAF OAK CONECT CAB 3 CAA CAC OAL CONECT CAC 3 C5 CAB HAC CONECT CAF 3 C4 CAA HAF CONECT OAK 2 CAA CBB CONECT OAL 2 CAB CAM CONECT CAM 4 OAL HAM HAMA HAMB CONECT NAN 3 C6 CAO HNAN CONECT CAO 4 NAN CAP CAT HAO CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP NAR HAQ HAQA CONECT NAR 3 CAQ CAS CBH CONECT CAS 4 NAR CAT HAS HASA CONECT CAT 4 CAO CAS HAT HATA CONECT NAU 3 C2 CAV HNAU CONECT CAV 4 NAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW NAY HAX HAXA CONECT NAY 3 CAX CAZ CBA CONECT CAZ 4 NAY HAZ HAZA HAZB CONECT CBA 4 NAY HBA HBAA HBAB CONECT CBB 4 OAK CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD CBF HBE HBEA CONECT CBF 4 CBE NBG HBF HBFA CONECT NBG 3 CBF HNBG HNBA CONECT CBH 4 NAR CBI HBH HBHA CONECT CBI 3 CBH CBJ CBN CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CBL HBK CONECT CBL 3 CBK CBM HBL CONECT CBM 3 CBL CBN HBM CONECT CBN 3 CBI CBM HBN CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HNAN 1 NAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAU 1 NAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HNBG 1 NBG CONECT HNBA 1 NBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBN 1 CBN END HET E67 87 HETNAM E67 7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-4-yl)-N~ HETNAM 2 E67 2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-d HETNAM 3 E67 iamine FORMUL E67 C31 H47 N7 O2 RESIDUE E69 92 CONECT N1 3 C4 C3 H24 CONECT C4 4 N1 C5 C9 H14 CONECT C5 4 C4 C6 H15 H16 CONECT C6 4 C5 C7 C8 H17 CONECT C7 4 C6 H21 H22 H23 CONECT C8 4 C6 H18 H19 H20 CONECT C9 3 C4 O3 N2 CONECT O3 1 C9 CONECT N2 3 C9 C10 H1 CONECT C10 4 N2 C11 H2 H3 CONECT C11 4 C10 C12 H4 H5 CONECT C12 4 C11 C13 H6 H7 CONECT C13 4 C12 N3 H8 H9 CONECT N3 3 C13 C14 H10 CONECT C14 3 N3 N4 N5 CONECT N4 2 C14 H13 CONECT N5 3 C14 H11 H12 CONECT C3 3 N1 O2 C2 CONECT O2 1 C3 CONECT C2 4 C3 O1 C1 H25 CONECT O1 2 C2 H26 CONECT C1 4 C2 C15 H27 H28 CONECT C15 3 C1 O4 N6 CONECT O4 1 C15 CONECT N6 3 C15 C16 H29 CONECT C16 4 N6 C21 C17 H30 CONECT C21 3 C16 O5 N10 CONECT O5 1 C21 CONECT C17 4 C16 C18 H40 H41 CONECT C18 4 C17 C19 H42 H43 CONECT C19 4 C18 N7 H44 H45 CONECT N7 3 C19 C20 H46 CONECT C20 3 N7 N9 N8 CONECT N9 3 C20 H49 H50 CONECT N8 2 C20 H47 CONECT N10 3 C21 C22 C25 CONECT C22 4 N10 C26 C23 H37 CONECT C26 3 C22 O6 N11 CONECT O6 1 C26 CONECT C23 4 C22 C24 H35 H36 CONECT C24 4 C23 C25 H33 H34 CONECT C25 4 N10 C24 H31 H32 CONECT N11 3 C26 H38 H39 CONECT H24 1 N1 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C6 CONECT H21 1 C7 CONECT H22 1 C7 CONECT H23 1 C7 CONECT H18 1 C8 CONECT H19 1 C8 CONECT H20 1 C8 CONECT H1 1 N2 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 N3 CONECT H13 1 N4 CONECT H11 1 N5 CONECT H12 1 N5 CONECT H25 1 C2 CONECT H26 1 O1 CONECT H27 1 C1 CONECT H28 1 C1 CONECT H29 1 N6 CONECT H30 1 C16 CONECT H40 1 C17 CONECT H41 1 C17 CONECT H42 1 C18 CONECT H43 1 C18 CONECT H44 1 C19 CONECT H45 1 C19 CONECT H46 1 N7 CONECT H49 1 N9 CONECT H50 1 N9 CONECT H47 1 N8 CONECT H37 1 C22 CONECT H35 1 C23 CONECT H36 1 C23 CONECT H33 1 C24 CONECT H34 1 C24 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H38 1 N11 CONECT H39 1 N11 END HET E69 92 HETNAM E69 N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4 HETNAM 2 E69 -methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl HETNAM 3 E69 ]-L-arginyl-L-prolinamide FORMUL E69 C26 H49 N11 O6 RESIDUE E6C 50 CONECT O1 2 C3 HO1 CONECT C2 4 C3 C16 H21 H22 CONECT C3 4 O1 C2 C4 H3 CONECT C4 3 C3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 HN6 CONECT C7 4 N6 C8 C19 H7 CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN1 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C2 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 HO8 CONECT C19 4 C7 C20 H191 H192 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT HN1 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO8 1 O18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET E6C 50 HETNAM E6C N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL- HETNAM 2 E6C BUTANE FORMUL E6C C15 H28 N2 O5 RESIDUE E70 43 CONECT CAA 4 OAS HAA HAAA HAAB CONECT OAS 2 CAA CAV CONECT CAV 3 OAS CAL CAM CONECT CAL 3 CAV CAN HAL CONECT CAN 3 CAL CAW HAN CONECT CAM 3 CAV CAO HAM CONECT CAO 3 CAM CAW HAO CONECT CAW 3 CAN CAO SAZ CONECT SAZ 4 CAW OAB OAC NAR CONECT OAB 1 SAZ CONECT OAC 1 SAZ CONECT NAR 3 SAZ CAX HNAR CONECT CAX 3 NAR CAG CAY CONECT CAG 3 CAX CAE HAG CONECT CAE 3 CAG CAF HAE CONECT CAF 3 CAE NAP HAF CONECT NAP 2 CAF CAY CONECT CAY 3 CAX NAP NAQ CONECT NAQ 3 CAY CAU HNAQ CONECT CAU 3 NAQ CAJ CAK CONECT CAJ 3 CAU CAH HAJ CONECT CAH 3 CAJ CAT HAH CONECT CAT 3 CAH OAD CAI CONECT OAD 2 CAT HOAD CONECT CAI 3 CAT CAK HAI CONECT CAK 3 CAU CAI HAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HNAR 1 NAR CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HNAQ 1 NAQ CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HOAD 1 OAD CONECT HAI 1 CAI CONECT HAK 1 CAK END HET E70 43 HETNAM E70 N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxyben HETNAM 2 E70 zenesulfonamide FORMUL E70 C18 H17 N3 O4 S1 RESIDUE E71 40 CONECT F2 1 C6 CONECT C6 3 F2 C1 C5 CONECT C1 3 C6 F1 C2 CONECT F1 1 C1 CONECT C5 3 C6 C4 H4 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C2 H2 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C9 C8 CONECT C9 3 C7 O C10 CONECT O 2 C9 N1 CONECT N1 2 O C8 CONECT C8 3 C7 N1 H5 CONECT C10 3 C9 C16 C11 CONECT C16 3 C10 N3 H8 CONECT N3 3 C16 C15 H1 CONECT C15 3 N3 C11 N2 CONECT C11 3 C10 C15 C12 CONECT N2 2 C15 C14 CONECT C14 3 N2 C13 H7 CONECT C13 3 C14 C12 C17 CONECT C12 3 C11 C13 H6 CONECT C17 3 C13 C21 C18 CONECT C21 3 C17 C20 H12 CONECT C20 3 C21 N4 H11 CONECT N4 2 C20 C19 CONECT C19 3 N4 C18 H10 CONECT C18 3 C17 C19 H9 CONECT H4 1 C5 CONECT H3 1 C4 CONECT H2 1 C3 CONECT H5 1 C8 CONECT H8 1 C16 CONECT H1 1 N3 CONECT H7 1 C14 CONECT H6 1 C12 CONECT H12 1 C21 CONECT H11 1 C20 CONECT H10 1 C19 CONECT H9 1 C18 END HET E71 40 HETNAM E71 3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4 HETNAM 2 E71 -yl)-1H-pyrrolo[2,3-b]pyridine FORMUL E71 C21 H12 F2 N4 O1 RESIDUE E72 91 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAU CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAF CONECT C5 3 C4 C6 CAC CONECT C6 3 N1 C5 NAN CONECT CAA 3 CAB CAF OAK CONECT CAB 3 CAA CAC OAL CONECT CAC 3 C5 CAB HAC CONECT CAF 3 C4 CAA HAF CONECT OAK 2 CAA CBB CONECT OAL 2 CAB CAM CONECT CAM 4 OAL HAM HAMA HAMB CONECT NAN 3 C6 CAO HNAN CONECT CAO 4 NAN CAP CAT HAO CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP NAR HAQ HAQA CONECT NAR 3 CAQ CAS CBH CONECT CAS 4 NAR CAT HAS HASA CONECT CAT 4 CAO CAS HAT HATA CONECT NAU 3 C2 CAV HNAU CONECT CAV 4 NAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW NAY HAX HAXA CONECT NAY 3 CAX CAZ CBA CONECT CAZ 4 NAY HAZ HAZA HAZB CONECT CBA 4 NAY HBA HBAA HBAB CONECT CBB 4 OAK CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD CBF HBE HBEA CONECT CBF 4 CBE NBG HBF HBFA CONECT NBG 3 CBF HNBG HNBA CONECT CBH 4 NAR CBI HBH HBHA CONECT CBI 4 CBH CBJ HBI HBIA CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK NBM HBL HBLA CONECT NBM 3 CBL HNBM HNBB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HNAN 1 NAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAU 1 NAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HNBG 1 NBG CONECT HNBA 1 NBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HNBM 1 NBM CONECT HNBB 1 NBM END HET E72 91 HETNAM E72 7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin HETNAM 2 E72 -4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazol HETNAM 3 E72 ine-2,4-diamine FORMUL E72 C29 H52 N8 O2 RESIDUE E75 48 CONECT O2 2 C10 H10 CONECT C10 4 O2 C9 C11 H9 CONECT C9 4 C10 C8 H8 H7 CONECT C8 4 C9 C7 H6 H5 CONECT C11 4 C10 C12 H12 H11 CONECT C12 4 C11 C7 H14 H13 CONECT C7 4 C8 C12 N4 H4 CONECT N4 3 C7 C4 H3 CONECT C4 3 N4 N2 N3 CONECT N2 2 C4 C3 CONECT N3 2 C4 C5 CONECT C5 3 N3 C6 H1 CONECT C6 3 C5 C3 H2 CONECT C3 3 N2 C6 C2 CONECT C2 3 C3 C13 C1 CONECT C13 3 C2 C14 O1 CONECT C14 4 C13 H16 H15 H17 CONECT O1 2 C13 N1 CONECT C1 3 C2 N1 C15 CONECT N1 2 O1 C1 CONECT C15 3 C1 C20 C16 CONECT C20 3 C15 C19 H22 CONECT C19 3 C20 C18 H21 CONECT C18 3 C19 C17 H20 CONECT C17 3 C18 C16 H19 CONECT C16 3 C15 C17 H18 CONECT H10 1 O2 CONECT H9 1 C10 CONECT H8 1 C9 CONECT H7 1 C9 CONECT H6 1 C8 CONECT H5 1 C8 CONECT H12 1 C11 CONECT H11 1 C11 CONECT H14 1 C12 CONECT H13 1 C12 CONECT H4 1 C7 CONECT H3 1 N4 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H16 1 C14 CONECT H15 1 C14 CONECT H17 1 C14 CONECT H22 1 C20 CONECT H21 1 C19 CONECT H20 1 C18 CONECT H19 1 C17 CONECT H18 1 C16 END HET E75 48 HETNAM E75 trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidi HETNAM 2 E75 n-2-yl]amino}cyclohexanol FORMUL E75 C20 H22 N4 O2 RESIDUE E7B 123 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 H30 H30A H30B CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 O2 C7 H6 CONECT O2 2 C6 C10 CONECT C7 4 C6 C25 C8 H7 CONECT C25 4 C7 H25 H25A H25B CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 O2 C9 O1 C11 CONECT O1 2 C10 C14 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C28 C14 H13 CONECT C28 4 C13 H28 H28A H28B CONECT C14 4 O1 C13 C15 H14 CONECT C15 4 C14 C26 C16 H15 CONECT C26 4 C15 H26 H26A H26B CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 O4 C19 H18 CONECT O4 2 C18 HO4 CONECT C19 4 C18 C27 C20 H19 CONECT C27 4 C19 H27 H27A H27B CONECT C20 3 C19 O13 C21 CONECT O13 1 C20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 O5 C23 H22 CONECT O5 2 C22 HO5 CONECT C23 4 C22 O6 C24 H23 CONECT O6 2 C23 C29 CONECT C29 4 O6 H29 H29A H29B CONECT C24 4 C23 C31 O7 H24 CONECT C31 4 C24 C33 C32 H31 CONECT C33 4 C31 H33 H33A H33B CONECT C32 4 C31 H32 H32A H32B CONECT O7 2 C24 C1' CONECT C1' 3 O7 O12 C2' CONECT O12 1 C1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O11 C4' H3' CONECT O11 2 C3' HO11 CONECT C4' 3 C3' C7' C5' CONECT C7' 3 C4' O14 O9 CONECT O14 1 C7' CONECT O9 2 C7' HO9 CONECT C5' 3 C4' C41 C6' CONECT C41 4 C5' H41 H41A H41B CONECT C6' 3 C5' O10 O8 CONECT O10 1 C6' CONECT O8 2 C6' HO8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT HO4 1 O4 CONECT H19 1 C19 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT HO5 1 O5 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO11 1 O11 CONECT HO9 1 O9 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT HO8 1 O8 END HET E7B 123 HETNAM E7B (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10R)-10-{(2S,3S,6R,8S, HETNAM 2 E7B 9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-diox HETNAM 3 E7B aspiro[5.5]undec-2-yl}-3,7-dihydroxy-2-methoxy-6-methyl HETNAM 4 E7B -1-(1-methylethyl)-5-oxoundecyl]oxy}-1-hydroxy-3-oxopro HETNAM 5 E7B pyl]-3-methylbut-2-enedioic acid FORMUL E7B C41 H68 O14 RESIDUE E86 54 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C15 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 CL13 CONECT CL13 1 C12 CONECT N14 2 C5 C15 CONECT C15 3 C2 N14 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 N18 H17 CONECT N18 3 C17 C20 HN18 CONECT C20 3 N18 C21 C22 CONECT C21 3 C16 C20 H21 CONECT C22 3 C20 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 HN24 CONECT C25 4 N24 C27 C29 H25 CONECT C27 4 C25 O28 H27 H27A CONECT O28 2 C27 HO28 CONECT C29 3 C25 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H21 1 C21 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO28 1 O28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HN18 1 N18 END HET E86 54 HETNAM E86 4-{2-[(2-chlorophenyl)amino]-5-methylpyrimidin-4-yl}-N- HETNAM 2 E86 [(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide FORMUL E86 C24 H22 Cl1 N5 O2 RESIDUE E89 42 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C7 C4 CONECT C7 3 C3 O24 N8 CONECT O24 1 C7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N25 N10 CONECT N25 3 C9 H251 H252 CONECT N10 2 C9 C4 CONECT C4 3 C3 N10 C5 CONECT C5 3 C4 C14 C6 CONECT C14 4 C5 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 O22 C18 CONECT O22 2 C19 C23 CONECT C23 4 O22 H231 H232 H233 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C6 3 C5 N13 C1 CONECT N13 2 C6 C12 CONECT C12 3 N13 N11 H12 CONECT N11 3 C12 C1 H11 CONECT C1 3 C2 C6 N11 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H11 1 N11 END HET E89 42 HETNAM E89 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMI HETNAM 2 E89 DAZO[4,5-G]QUINAZOLIN-8-ONE FORMUL E89 C18 H17 N5 O2 RESIDUE E8U 23 CONECT OAC 2 CAM HAC CONECT CAM 4 OAC CAF CAG HAM CONECT CAF 4 CAM CAK HAF1 HAF2 CONECT CAK 4 CAF CAI HAK1 HAK2 CONECT CAI 3 CAK OAD OAA CONECT OAD 1 CAI CONECT OAA 2 CAI HAA CONECT CAG 4 CAM CAL HAG1 HAG2 CONECT CAL 3 CAG CAJ O10 CONECT CAJ 3 CAL OAE OAB CONECT OAE 1 CAJ CONECT OAB 2 CAJ HAB CONECT O10 1 CAL CONECT HAC 1 OAC CONECT HAM 1 CAM CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAA 1 OAA CONECT HAB 1 OAB END HET E8U 23 HETNAM E8U (4R)-4-oxidanyl-2-oxidanylidene-heptanedioic acid FORMUL E8U C7 H10 O6 RESIDUE E90 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 S7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT S7 2 C2 C8 CONECT C8 4 S7 C9 H8 H8A CONECT C9 3 C8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 S17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT S17 4 C14 O18 O19 N20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT N20 3 S17 HN20 HN2A CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN20 1 N20 CONECT HN2A 1 N20 END HET E90 31 HETNAM E90 4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide FORMUL E90 C12 H11 N3 O3 S2 RESIDUE E91 39 CONECT O01 1 C02 CONECT C02 3 O01 O03 C04 CONECT O03 2 C02 H1 CONECT C04 3 C02 C05 C25 CONECT C05 3 C04 C06 H2 CONECT C06 3 C05 C07 H3 CONECT C07 3 C06 C08 C24 CONECT C08 3 C07 N09 H4 CONECT N09 2 C08 N10 CONECT N10 2 N09 C11 CONECT C11 3 N10 C12 C23 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C14 C16 H8 CONECT C16 3 C15 C17 H10 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C20 C22 H13 CONECT C22 3 C21 C23 H14 CONECT C23 3 C11 C18 C22 CONECT C24 3 C07 C25 H15 CONECT C25 3 C04 C24 H16 CONECT H1 1 O03 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 C08 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H10 1 C16 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C24 CONECT H16 1 C25 END HET E91 39 HETNAM E91 4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benz HETNAM 2 E91 oic acid FORMUL E91 C21 H14 N2 O2 RESIDUE E94 64 CONECT N3 1 C18 CONECT C18 2 N3 C17 CONECT C17 3 C18 C7 C9 CONECT C7 3 C17 C3 C8 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C1 H5 CONECT C1 3 C2 C6 CL CONECT CL 1 C1 CONECT C9 3 C17 N1 S CONECT N1 3 C9 C10 H6 CONECT C10 4 N1 C11 H7 H8 CONECT C11 4 C10 N2 H9 H10 CONECT N2 3 C11 C16 C12 CONECT C16 4 N2 C15 H20 H19 CONECT C15 4 C16 C14 H18 H17 CONECT C14 4 C15 C13 H15 H16 CONECT C13 4 C14 C12 H14 H13 CONECT C12 4 N2 C13 H12 H11 CONECT S 2 C9 C8 CONECT C8 3 C7 S C19 CONECT C19 3 C8 C22 N4 CONECT C22 3 C19 C21 H22 CONECT C21 3 C22 N5 H21 CONECT N5 2 C21 C20 CONECT C20 3 N5 N4 N6 CONECT N4 2 C19 C20 CONECT N6 3 C20 C23 H23 CONECT C23 3 N6 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 O C24 CONECT O 2 C25 H25 CONECT C24 3 C23 C25 H24 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 N1 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H20 1 C16 CONECT H19 1 C16 CONECT H18 1 C15 CONECT H17 1 C15 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H14 1 C13 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C12 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H23 1 N6 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 O CONECT H24 1 C24 END HET E94 64 HETNAM E94 4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimid HETNAM 2 E94 in-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3- HETNAM 3 E94 carbonitrile FORMUL E94 C28 H27 Cl1 N6 O1 S1 RESIDUE E96 50 CONECT OA 2 C1A HOA CONECT C1A 3 OA C2A C4A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C6A H3A CONECT C4A 3 C1A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C3A C5A C1B CONECT C1B 3 C6A N2B N3B CONECT N2B 3 C1B C5B H2B CONECT N3B 2 C1B C4B CONECT C4B 3 N3B C5B C7B CONECT C5B 3 N2B C4B C6B CONECT C6B 3 C5B C9B H6B CONECT C7B 3 C4B C8B H7B CONECT C8B 3 C7B C9B H8B CONECT C9B 3 C6B C8B C9C CONECT C9C 3 C9B C8C C6C CONECT C8C 3 C9C C7C H8C CONECT C7C 3 C8C C4C H7C CONECT C6C 3 C9C C5C H6C CONECT C5C 3 C6C C4C N2C CONECT C4C 3 C7C C5C N3C CONECT N3C 2 C4C C1C CONECT N2C 3 C5C C1C H2C CONECT C1C 3 N3C N2C C6D CONECT C6D 3 C1C C5D C3D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C1D H4D CONECT C3D 3 C6D C2D H3D CONECT C2D 3 C3D C1D H2D CONECT C1D 3 C4D C2D OD CONECT OD 2 C1D HOD CONECT HOA 1 OA CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H2B 1 N2B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT H8C 1 C8C CONECT H7C 1 C7C CONECT H6C 1 C6C CONECT H2C 1 N2C CONECT H5D 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT HOD 1 OD END HET E96 50 HETNAM E96 4-{[4-HYDROXY-PHENYL]-1H-BENZIMIDAZOLE-5-YL}-BENZIMIDAZ HETNAM 2 E96 OLE-2-YL-[4-HYDROXY-BENZENE] FORMUL E96 C26 H18 N4 O2 RESIDUE E97 84 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C6 N16 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 N18 CONECT C7 3 C4 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 N13 CONECT C11 3 C7 C12 H11 CONECT C12 3 C10 C11 N15 CONECT N13 3 C10 C14 H13 CONECT C14 3 N13 N15 C19 CONECT N15 2 C12 C14 CONECT N16 2 C2 C17 CONECT C17 3 N16 N18 C25 CONECT N18 3 C6 C17 H18 CONECT C19 3 C14 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 O36 CONECT C23 3 C19 C24 H23 CONECT C24 3 C22 C23 H24 CONECT C25 3 C17 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 O31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O31 2 C28 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 N35 H341 H342 CONECT N35 3 C34 C43 C44 CONECT O36 2 C22 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 N40 H391 H392 CONECT N40 3 C39 C41 C42 CONECT C41 4 N40 H411 H412 H413 CONECT C42 4 N40 H421 H422 H423 CONECT C43 4 N35 H431 H432 H433 CONECT C44 4 N35 H441 H442 H443 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 N13 CONECT H18 1 N18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET E97 84 HETNAM E97 [3-(4-{2'-[4-(3-DIMETHYLAMINO-PROPOXY)-PHENYL]-3H,3'H-[ HETNAM 2 E97 5,5']BIBENZOIMIDAZOLYL-2-YL}-PHENOXY)-PROPYL]-DIMETHYL- HETNAM 3 E97 AMINE FORMUL E97 C36 H40 N6 O2 RESIDUE E9P 30 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C4 CAA H141 H142 CONECT CAA 4 C14 HAA1 HAA2 HAA3 CONECT O16 2 C2 H16 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H16 1 O16 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET E9P 30 HETNAM E9P 5-ETHYL-2-PHENOXYPHENOL FORMUL E9P C14 H14 O2 RESIDUE E9Z 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAN CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAO CONECT C5 3 C4 C6 CL5 CONECT C6 3 N1 C5 H6 CONECT CAA 4 OAP HAA HAAA HAAB CONECT CAC 3 CAE CAS HAC CONECT CAD 3 CAF CAS HAD CONECT CAE 3 CAC CAT HAE CONECT CAF 3 CAD CAT HAF CONECT CAH 4 CAI OAP HAH HAHA CONECT CAI 4 CAH OAQ HAI HAIA CONECT CAJ 4 CAK CAW HAJ HAJA CONECT CAK 4 CAJ CAW HAK HAKA CONECT NAN 3 C2 CAS HNAN CONECT NAO 3 C4 CAW HNAO CONECT OAP 2 CAA CAH CONECT OAQ 2 CAI CAT CONECT CAS 3 CAC CAD NAN CONECT CAT 3 CAE CAF OAQ CONECT CAW 4 CAJ CAK NAO HAW CONECT CL5 1 C5 CONECT H6 1 C6 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAN 1 NAN CONECT HNAO 1 NAO CONECT HAW 1 CAW END HET E9Z 42 HETNAM E9Z 5-chloro-N~4~-cyclopropyl-N~2~-[4-(2-methoxyethoxy)phen HETNAM 2 E9Z yl]pyrimidine-2,4-diamine FORMUL E9Z C16 H19 Cl1 N4 O2 RESIDUE EA1 17 CONECT N7 2 C8 C5 CONECT C8 3 N7 N9 H8 CONECT C5 3 N7 C4 C6 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT N9 3 C8 C4 HN9 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 C11 CONECT C11 3 N6 C10 H11 CONECT N1 3 C6 C10 C2 CONECT C10 3 C11 N1 H10 CONECT C2 3 N3 N1 H2 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H2 1 C2 END HET EA1 17 HETSYN EA1 1,N6-ETHENOADENINE HETNAM EA1 3H-IMIDAZO[2,1-I]PURINE FORMUL EA1 C7 H5 N5 RESIDUE EA2 21 CONECT O1P 2 P1 H1P CONECT O2P 1 P1 CONECT P1 4 O1P O2P O4P O3P CONECT O4P 2 P1 P2 CONECT O5P 2 P2 H5P CONECT O6P 1 P2 CONECT P2 4 O4P O5P O6P O7P CONECT O7P 2 P2 C1 CONECT C1 4 O7P C2 H11 H12 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 HN31 HN32 CONECT O3P 2 P1 H3P CONECT H1P 1 O1P CONECT H5P 1 O5P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H3P 1 O3P END HET EA2 21 HETNAM EA2 AMINOETHANOLPYROPHOSPHATE FORMUL EA2 C2 H9 N1 O7 P2 RESIDUE EA4 35 CONECT C 3 O CA OAN CONECT N 3 CA CAO HN CONECT O 1 C CONECT CA 4 C N HA HAA CONECT CAA 4 CAI HAAA HAAB HAAC CONECT NAB 3 CAQ HNAB HNAA CONECT OAC 1 CAO CONECT CAE 3 CAG CAQ HAE CONECT CAF 3 CAH CAQ HAF CONECT CAG 3 CAE CAR HAG CONECT CAH 3 CAF CAR HAH CONECT CAI 4 CAA OAN HAI HAIA CONECT CAK 4 NAM CAR HAK HAKA CONECT NAM 3 CAK CAO HNAM CONECT OAN 2 C CAI CONECT CAO 3 N OAC NAM CONECT CAQ 3 NAB CAE CAF CONECT CAR 3 CAG CAH CAK CONECT HN 1 N CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAM 1 NAM END HET EA4 35 HETNAM EA4 ethyl N-[(4-aminobenzyl)carbamoyl]glycinate FORMUL EA4 C12 H17 N3 O3 RESIDUE EA5 46 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT OP4 2 P C5A CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT N4A 3 C4A C HN4A CONECT N4 3 CA HN41 HN42 CONECT CA 4 N4 C CB HA CONECT C 4 N4A CA H1 H2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN4A 1 N4A CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HA 1 CA CONECT H1 1 C CONECT H2 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET EA5 46 HETNAM EA5 (4S)-4-AMINO-5-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)M HETNAM 2 EA5 ETHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID FORMUL EA5 C13 H22 N3 O7 P1 RESIDUE EAA 31 CONECT C1 3 O2 C2 C6 CONECT O2 2 C1 C12 CONECT C2 3 C1 CL1 C3 CONECT CL1 1 C2 CONECT C3 3 C2 CL2 C4 CONECT CL2 1 C3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O1 C8 CONECT O1 1 C7 CONECT C8 3 C7 C9 C11 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C8 H111 H112 CONECT C12 4 O2 C13 H121 H122 CONECT C13 3 C12 O OXT CONECT O 1 C13 CONECT OXT 2 C13 HXT CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HXT 1 OXT END HET EAA 31 HETNAM EAA ETHACRYNIC ACID FORMUL EAA C13 H12 Cl2 O4 RESIDUE EAB 35 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA2 HA3 CONECT CB 3 CA CG2 CG1 CONECT CG2 3 CB CD2 HG2 CONECT CD2 3 CG2 CE HD2 CONECT CE 3 CD2 CD1 HE CONECT CD1 3 CE CG1 NG CONECT CG1 3 CB CD1 HG1 CONECT NG 2 CD1 NI CONECT NI 2 NG CI CONECT CI 3 NI CJ2 CJ1 CONECT CJ2 3 CI CK2 HJ2 CONECT CK2 3 CJ2 CL HK2 CONECT CL 3 CK2 CK1 HL CONECT CK1 3 CL CJ1 CM CONECT CJ1 3 CI CK1 HJ1 CONECT CM 4 CK1 C HM3 HM2 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HG2 1 CG2 CONECT HD2 1 CD2 CONECT HE 1 CE CONECT HG1 1 CG1 CONECT HJ2 1 CJ2 CONECT HK2 1 CK2 CONECT HL 1 CL CONECT HJ1 1 CJ1 CONECT HM3 1 CM CONECT HM2 1 CM CONECT HXT 1 OXT END HET EAB 35 HETNAM EAB (3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC A HETNAM 2 EAB CID FORMUL EAB C15 H15 N3 O2 RESIDUE EAC 19 CONECT C4 4 C9 H1 H2 H3 CONECT C9 4 C4 O5 H4 H5 CONECT O5 2 C9 C10 CONECT C10 3 O5 O6 C15 CONECT O6 1 C10 CONECT C13 4 C14 H6 H7 H8 CONECT C14 3 C13 O8 C15 CONECT O8 1 C14 CONECT C15 4 C10 C14 H9 H10 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C15 CONECT H10 1 C15 END HET EAC 19 HETNAM EAC ethyl 3-oxobutanoate FORMUL EAC C6 H10 O3 RESIDUE EAD 90 CONECT P1 4 O1 O2 O3 O7 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H11 H12A CONECT C2 4 C1 O4 C3 H2 CONECT O4 2 C2 C5 CONECT C3 4 C2 O5 C4 H3 CONECT O5 2 C3 HO5 CONECT C4 4 C3 O6 C5 H4 CONECT O6 2 C4 HO6 CONECT C5 4 O4 C4 N1 H5 CONECT N1 3 C5 C6 C10 CONECT C6 3 N1 N2 H6 CONECT N2 2 C6 C7 CONECT C7 3 N2 C8 C10 CONECT C8 3 C7 N3 N4 CONECT N3 3 C8 HN31 HN32 CONECT N4 2 C8 C9 CONECT C9 3 N4 N5 H9 CONECT N5 2 C9 C10 CONECT C10 3 N1 C7 N5 CONECT O7 2 P1 P2 CONECT P2 4 O7 O8 O9 O10 CONECT O8 1 P2 CONECT O9 2 P2 HO9 CONECT O10 2 P2 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O11 C13 H12 CONECT O11 2 C12 C15 CONECT C13 4 C12 O12 C14 H1 CONECT O12 2 C13 H7 CONECT C14 4 C13 O13 C15 H14 CONECT O13 2 C14 H13 CONECT C15 4 O11 C14 N6 H15 CONECT N6 3 C15 C16 C21 CONECT C16 3 N6 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 3 C17 O14 N7 CONECT O14 1 C18 CONECT N7 3 C18 HN71 HN72 CONECT C19 4 C17 C20 C22 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 N6 C20 H21 CONECT C22 3 C19 O15 C25 CONECT O15 1 C22 CONECT N8 2 C23 C27 CONECT C23 3 N8 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C22 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 N8 C26 C28 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H1 1 C13 CONECT H7 1 O12 CONECT H14 1 C14 CONECT H13 1 O13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET EAD 90 HETSYN EAD 2-ETHYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLEO HETSYN 2 EAD TIDE HETNAM EAD {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-ETHYLISON HETNAM 2 EAD ICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURA HETNAM 3 EAD N-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)- HETNAM 4 EAD 3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIP HETNAM 5 EAD HOSPHATE FORMUL EAD C29 H36 N8 O15 P2 RESIDUE EAG 38 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C9 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT C9 4 O1 C10 H9 H9A CONECT C10 4 C9 N10 H10 H10A CONECT N10 3 C10 HN10 HN1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN10 1 N10 CONECT HN1A 1 N10 END HET EAG 38 HETSYN EAG 2-AMINOETHYL N-ACETYL-D-GLUCOSAMINE HETNAM EAG 2-aminoethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyrano HETNAM 2 EAG side FORMUL EAG C10 H20 N2 O6 RESIDUE EAH 55 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 O3 C6 H5 CONECT O3 2 C5 HO3 CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET EAH 55 HETNAM EAH (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic HETNAM 2 EAH acid FORMUL EAH C20 H32 O3 RESIDUE EAL 49 CONECT O4 2 C9 H4 CONECT O5 1 C9 CONECT N2 3 C5 C8 C1 CONECT C5 4 N2 C6 C9 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 N2 C7 H8C1 H8C2 CONECT C9 3 O4 O5 C5 CONECT H4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT O1 1 C1 CONECT C1 3 N2 O1 C2 CONECT C2 4 C1 C10 HA N1 CONECT C10 4 C2 H101 H102 H103 CONECT HA 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT N1 3 C2 C4 H1 CONECT C3 3 C4 O2 O3 CONECT C4 4 N1 C3 C14 HB CONECT O2 2 C3 H2 CONECT O3 1 C3 CONECT C14 4 C4 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H1 1 N1 CONECT H2 1 O2 CONECT HB 1 C4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET EAL 49 HETSYN EAL ENALAPRILAT INHIBITOR HETNAM EAL 1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANO HETNAM 2 EAL YL)-L-PROLINE FORMUL EAL C18 H24 N2 O5 RESIDUE EAM 52 CONECT CL 1 C10 CONECT C10 3 CL C9 C11 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C6 CONECT C6 3 C7 N2 C13 CONECT N2 2 C6 C5 CONECT C13 3 C6 C19 C14 CONECT C19 3 C13 C18 N3 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C15 H17 CONECT C15 3 C17 O2 C14 CONECT O2 2 C15 C16 CONECT C16 4 O2 H16 H16A H16B CONECT C14 3 C13 C15 H14 CONECT N3 3 C19 C22 C20 CONECT C22 3 N3 N5 C5 CONECT N5 2 C22 N4 CONECT N4 2 N5 C20 CONECT C20 3 N3 N4 C21 CONECT C21 4 C20 H21 H21A H21B CONECT C5 4 N2 C22 C4 H5 CONECT C4 4 C5 C3 H4 H4A CONECT C3 3 C4 O1 N1 CONECT O1 1 C3 CONECT N1 3 C3 C2 HN1 CONECT C2 4 N1 C1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT H9 1 C9 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET EAM 52 HETNAM EAM 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4 HETNAM 2 EAM ]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetami HETNAM 3 EAM de FORMUL EAM C22 H22 Cl1 N5 O2 RESIDUE EAP 14 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT O4 2 P C1 CONECT P 4 O1 O2 O3 O4 CONECT C1 3 O4 C2 H11 CONECT C2 3 C1 N3 H21 CONECT N3 3 C2 HN31 HN32 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H21 1 C2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET EAP 14 HETNAM EAP 2-AMINO-VINYL-PHOSPHATE FORMUL EAP C2 H6 N1 O4 P1 RESIDUE EAT 32 CONECT OAD 2 CAG H1 CONECT CAG 4 OAD CAA CAE H2 CONECT CAA 4 CAG OAC CAF H3 CONECT OAC 2 CAA H4 CONECT CAF 4 CAA CAB NAH H5 CONECT CAB 4 CAF H6 H7 H8 CONECT NAH 3 CAF CAE H9 CONECT CAE 4 CAG NAH CAP H11 CONECT CAP 3 CAE NAQ NAO CONECT NAQ 3 CAP CAM H12 CONECT CAM 3 NAQ CAN CAL CONECT CAN 3 CAM CAI H13 CONECT CAI 3 CAN CAJ H14 CONECT CAJ 3 CAI CAK H15 CONECT CAK 3 CAJ CAL H16 CONECT CAL 3 CAM CAK NAO CONECT NAO 2 CAP CAL CONECT H1 1 OAD CONECT H2 1 CAG CONECT H3 1 CAA CONECT H4 1 OAC CONECT H5 1 CAF CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 NAH CONECT H11 1 CAE CONECT H12 1 NAQ CONECT H13 1 CAN CONECT H14 1 CAI CONECT H15 1 CAJ CONECT H16 1 CAK END HET EAT 32 HETNAM EAT (2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolid HETNAM 2 EAT ine-3,4-diol FORMUL EAT C12 H15 N3 O2 RESIDUE EAX 17 CONECT OAB 2 CAF H1 CONECT OAA 2 CAG H2 CONECT CAG 3 OAA OAC CAI CONECT OAC 1 CAG CONECT CAI 4 CAG OAE CAH H3 CONECT OAE 2 CAI H4 CONECT CAH 4 CAI OAD CAF H5 CONECT OAD 2 CAH H6 CONECT CAF 4 OAB CAH H7 H8 CONECT H1 1 OAB CONECT H2 1 OAA CONECT H3 1 CAI CONECT H4 1 OAE CONECT H5 1 CAH CONECT H6 1 OAD CONECT H7 1 CAF CONECT H8 1 CAF END HET EAX 17 HETSYN EAX erythronic acid HETNAM EAX (2R,3R)-2,3,4-trihydroxybutanoic acid FORMUL EAX C4 H8 O5 RESIDUE EB1 79 CONECT O2 2 C3 HO2 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C27 H25 CONECT C27 4 C25 C26 C28 O3 CONECT O1 2 C1 HO1 CONECT C26 4 C27 C31 H261 H262 CONECT C28 4 C27 C30 H281 H282 CONECT O3 2 C27 HO3 CONECT C30 4 C28 H301 H302 H303 CONECT C31 4 C26 H311 H312 H313 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO1 1 O1 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HO3 1 O3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET EB1 79 HETSYN EB1 5-{2-[1-(6-ETHYL-6-HYDROXY-1-METHYL-OCTA-2,4-DIENYL)-7A HETSYN 2 EB1 -METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYL HETSYN 3 EB1 ENE-CYCLOHEXANE-1,3-DIOL; 22-24-DIENE-24A,26A,27A,TRIHO HETSYN 4 EB1 MO-1ALPHA,25-DIHYDROXYVITAMIN D3 HETNAM EB1 SEOCALCITOL FORMUL EB1 C30 H46 O3 RESIDUE EB4 75 CONECT O6 2 C6 HO6 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT N1 3 C19 C22 HN1 CONECT C5 3 O5 C2 C8 CONECT C4 3 O4 C1 C7 CONECT C1 3 C4 C16 O1 CONECT C2 3 C5 O2 C17 CONECT C6 3 O6 C9 C3 CONECT C8 3 C5 C11 H8 CONECT N2 3 C23 C20 HN2 CONECT C9 3 C6 C12 H9 CONECT C10 3 C7 C13 H10 CONECT O3 2 C3 HO3 CONECT N3 3 C24 C21 HN3 CONECT C16 3 C1 C13 C19 CONECT C7 3 C4 C10 H7 CONECT C3 3 C6 O3 C18 CONECT C11 3 C8 C14 H11 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT C12 3 C9 C15 H12 CONECT C15 3 C12 C18 H15 CONECT C14 3 C11 C17 H14 CONECT C13 3 C10 C16 H13 CONECT O7 1 C19 CONECT C19 3 N1 C16 O7 CONECT C22 4 N1 C25 C28 H22 CONECT C25 3 C22 O10 O15 CONECT O10 1 C25 CONECT O15 2 C25 C30 CONECT C30 4 O15 C24 H30 H30A CONECT C24 4 N3 C30 C27 H24 CONECT C21 3 N3 C18 O9 CONECT C18 3 C3 C15 C21 CONECT O9 1 C21 CONECT C27 3 C24 O12 O14 CONECT O12 1 C27 CONECT C28 4 C22 O13 H28 H28A CONECT O13 2 C28 C26 CONECT C26 3 O13 O11 C23 CONECT O11 1 C26 CONECT C23 4 N2 C26 C29 H23 CONECT C29 4 C23 O14 H29 H29A CONECT O14 2 C27 C29 CONECT C20 3 N2 O8 C17 CONECT O8 1 C20 CONECT C17 3 C2 C14 C20 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO3 1 O3 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H11 1 C11 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H29A 1 C29 END HET EB4 75 HETSYN EB4 Enterobactin HETNAM EB4 N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclodo HETNAM 2 EB4 decane-3,7,11-triyl]tris(2,3-dihydroxybenzamide) FORMUL EB4 C30 H27 N3 O15 RESIDUE EBC 22 CONECT O10 1 C2 CONECT C2 3 O10 C1 N3 CONECT C1 4 C2 H1 I2 H3 CONECT N3 3 C2 C4 H4 CONECT C4 4 N3 C5 H5 H6 CONECT C5 4 C4 N6 H7 H8 CONECT N6 3 C5 C7 H9 CONECT C7 3 N6 O9 C8 CONECT O9 1 C7 CONECT C8 4 C7 H10 I H12 CONECT H1 1 C1 CONECT I2 1 C1 CONECT H3 1 C1 CONECT H4 1 N3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 N6 CONECT H10 1 C8 CONECT I 1 C8 CONECT H12 1 C8 END HET EBC 22 HETNAM EBC N,N'-ethane-1,2-diylbis(2-iodoacetamide) FORMUL EBC C6 H10 I2 N2 O2 RESIDUE EBD 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAI CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAG CONECT C5 3 C4 C6 CAX CONECT C6 3 N1 C5 H6 CONECT NAG 3 C4 CAH HNAG CONECT CAH 3 NAG NAP CAS CONECT NAI 3 C2 CAJ HNAI CONECT CAJ 3 NAI CAK CAO CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAN CAV CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAJ CAN HAO CONECT NAP 2 CAH NAQ CONECT NAQ 3 NAP CAR HNAQ CONECT CAR 3 NAQ CAS CAT CONECT CAS 3 CAH CAR HAS CONECT CAT 4 CAR CAU CAW HAT CONECT CAU 4 CAT CAW HAU HAUA CONECT CAV 4 CAM CAY HAV HAVA CONECT CAW 4 CAT CAU HAW HAWA CONECT CAX 4 C5 HAX HAXA HAXB CONECT CAY 2 CAV NAZ CONECT NAZ 1 CAY CONECT H6 1 C6 CONECT HNAG 1 NAG CONECT HNAI 1 NAI CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAQ 1 NAQ CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX END HET EBD 45 HETNAM EBD [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylp HETNAM 2 EBD yrimidin-2-yl}amino)phenyl]acetonitrile FORMUL EBD C19 H19 N7 RESIDUE EBG 35 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O9 H101 H102 CONECT O9 2 C9 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 END HET EBG 35 HETSYN EBG 3,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE HETNAM EBG 2-HYDROXYMETHYL-6-(2-OXIRANYL-ETHOXY)-TETRAHYDRO-PYRAN- HETNAM 2 EBG 3,4,5-TRIOL FORMUL EBG C10 H18 O7 RESIDUE EBH 12 CONECT C02 4 C03 H1 H2 H3 CONECT C03 4 C02 O04 C05 H4 CONECT O04 2 C03 H5 CONECT C05 4 C03 BR6 H6 H7 CONECT BR6 1 C05 CONECT H1 1 C02 CONECT H2 1 C02 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 O04 CONECT H6 1 C05 CONECT H7 1 C05 END HET EBH 12 HETNAM EBH (2S)-1-bromopropan-2-ol FORMUL EBH C3 H7 Br1 O1 RESIDUE EBI 58 CONECT N1 3 C2 N5 HN1 CONECT C2 3 N1 C3 N6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C7 CONECT N5 2 N1 C4 CONECT N6 3 C2 C15 HN6 CONECT C7 4 C4 C8 C9 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C7 C8 H9 H9A CONECT C10 3 C11 N14 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C15 CONECT N14 3 C10 C13 N17 CONECT C15 3 N6 C13 N16 CONECT N16 2 C15 C18 CONECT N17 2 N14 C18 CONECT C18 3 N16 N17 N23 CONECT C19 4 C20 N23 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 N23 C24 C27 CONECT N23 3 C18 C19 C22 CONECT C24 3 C22 N25 O26 CONECT N25 3 C24 C28 HN25 CONECT O26 1 C24 CONECT C27 4 C22 H27 H27A H27B CONECT C28 3 N25 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 N32 F34 CONECT N32 2 C31 C33 CONECT C33 3 C28 N32 H33 CONECT F34 1 C31 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN25 1 N25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT HN1 1 N1 END HET EBI 58 HETSYN EBI BMS-754807 HETNAM EBI 1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1- HETNAM 2 EBI f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methy HETNAM 3 EBI l-L-prolinamide FORMUL EBI C23 H24 F1 N9 O1 RESIDUE EBM 25 CONECT I 1 C1 CONECT N 3 C7 C8 HN CONECT O 1 C7 CONECT C1 3 I C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N O C2 CONECT C8 4 N C9 C10 H8 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET EBM 25 HETNAM EBM 2-iodo-N-(1-methylethyl)benzamide FORMUL EBM C10 H12 I1 N1 O1 RESIDUE EBN 87 CONECT CBE 3 OBF CBG NBD CONECT OBF 1 CBE CONECT CBG 4 CBE CBH HBG HBGA CONECT CBH 3 CBG CBI CBO CONECT CBI 3 CBH CBJ HBI CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CLL CBM CONECT CLL 1 CBK CONECT CBM 3 CBK CLN CBO CONECT CLN 1 CBM CONECT CBO 3 CBH CBM HBO CONECT NBD 3 CBE CAX HNBD CONECT CAX 4 NBD CAV CAY HAX CONECT CAV 3 CAX OAW N CONECT OAW 1 CAV CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBAA HBAB CONECT CBB 4 CBA NBC HBB HBBA CONECT NBC 3 CBB HNBC HNBA CONECT N 3 CAV CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O NAL CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 3 CE HNZ HNZA CONECT CAA 4 CAB CAJ HAA HAAA CONECT CAB 4 CAA NAC CAG HAB CONECT NAC 3 CAB CAD HNAC CONECT CAD 3 NAC NAE NAF CONECT NAE 3 CAD HNAE HNAA CONECT NAF 2 CAD HNAF CONECT CAG 4 CAB CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ CAK HAI CONECT CAJ 4 CAA CAI HAJ HAJA CONECT CAK 4 CAI NAL HAK HAKA CONECT NAL 3 C CAK HNAL CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBO 1 CBO CONECT HNBD 1 NBD CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HNBC 1 NBC CONECT HNBA 1 NBC CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HNZ 1 NZ CONECT HNZA 1 NZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HNAC 1 NAC CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HNAF 1 NAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAL 1 NAL END HET EBN 87 HETSYN EBN 3,4-dichlorophenylacetyl-Lys-Lys-GCMA HETNAM EBN (S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclo HETNAM 2 EBN hexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorop HETNAM 3 EBN henyl)acetamido)hexanamide FORMUL EBN C28 H46 Cl2 N8 O3 RESIDUE EBP 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 P H71 H72 CONECT C8 4 C4 H81 H82 H83 CONECT C9 4 C10 O1 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C12 O2 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT P 4 C7 O1 O2 O3 CONECT O1 2 C9 P CONECT O2 2 C11 P CONECT O3 1 P CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET EBP 35 HETNAM EBP DIETHYL 4-METHYLBENZYLPHOSPHONATE FORMUL EBP C12 H19 O3 P1 RESIDUE EBQ 35 CONECT O17 2 C9 C16 CONECT C9 4 O17 C16 C8 H9 CONECT C16 4 O17 C9 H161 H162 CONECT C8 4 C9 C7 H81C H82C CONECT C7 4 C8 O1 H7A H7B CONECT O1 2 C7 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT H9 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET EBQ 35 HETSYN EBQ 3R,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE HETNAM EBQ 2-[(2R)-OXIRAN-2-YL]ETHYL ALPHA-D-GLUCOPYRANOSIDE FORMUL EBQ C10 H18 O7 RESIDUE EBS 50 CONECT C1 3 C2 C3 S9 CONECT C2 3 C1 C4 N7 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 S26 CONECT C6 3 C4 C5 H6 CONECT N7 3 C2 C8 C24 CONECT C8 3 N7 S9 N20 CONECT S9 2 C1 C8 CONECT C10 3 C11 C12 S18 CONECT C11 3 C10 C13 N16 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C15 S23 CONECT C15 3 C13 C14 H15 CONECT N16 3 C11 C17 C21 CONECT C17 3 N16 S18 N19 CONECT S18 2 C10 C17 CONECT N19 2 C17 N20 CONECT N20 2 C8 N19 CONECT C21 4 N16 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT S23 4 C14 O39 O48 O49 CONECT C24 4 N7 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT S26 4 C5 O45 O46 O47 CONECT O39 2 S23 H39 CONECT O45 1 S26 CONECT O46 1 S26 CONECT O47 2 S26 H47 CONECT O48 1 S23 CONECT O49 1 S23 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H39 1 O39 CONECT H47 1 O47 END HET EBS 50 HETNAM EBS 3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3 HETNAM 2 EBS H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-1-IUM FORMUL EBS C18 H18 N4 O6 S4 RESIDUE EBT 46 CONECT C 3 O CA OXT CONECT N 3 CA CAM HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT OAA 2 CAK HOAA CONECT OAB 1 CAM CONECT NAF 3 CAJ HNAF HNAA CONECT CAJ 4 NAF CAK CAL HAJ CONECT CAK 4 OAA CAJ CAM HAK CONECT CAL 4 CAJ CAP HAL HALA CONECT CAM 3 N OAB CAK CONECT CAP 3 CAL CAR CAS CONECT CAR 3 CAP CAT HAR CONECT CAS 3 CAP CAU HAS CONECT CAT 3 CAR CAV HAT CONECT CAU 3 CAS CAV HAU CONECT CAV 3 CAT CAU HAV CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HOAA 1 OAA CONECT HNAF 1 NAF CONECT HNAA 1 NAF CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HOXT 1 OXT END HET EBT 46 HETSYN EBT Epibestatin HETNAM EBT N-[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-leucin HETNAM 2 EBT e FORMUL EBT C16 H24 N2 O4 RESIDUE EBW 68 CONECT C1 3 C2 C5 O1 CONECT C2 4 C1 C6 H22 H21 CONECT C5 4 C1 C13 H52 H51 CONECT C6 4 C2 C7 H62 H61 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N2 CONECT C11 3 C10 C12 H11 CONECT N1 4 C17 C20 C21 C22 CONECT N2 4 C10 C24 C25 C26 CONECT C12 3 C7 C11 H12 CONECT C13 4 C5 C14 H132 H131 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 N1 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 N1 H203 H202 H201 CONECT C21 4 N1 H213 H212 H211 CONECT C22 4 N1 C23 H222 H221 CONECT C23 3 C22 C29 H23 CONECT C24 4 N2 C27 H242 H241 CONECT C25 4 N2 H253 H252 H251 CONECT C26 4 N2 H263 H262 H261 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 H282 H281 CONECT C29 3 C23 H292 H291 CONECT O1 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H203 1 C20 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H213 1 C21 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H253 1 C25 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H263 1 C26 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H27 1 C27 CONECT H282 1 C28 CONECT H281 1 C28 CONECT H292 1 C29 CONECT H291 1 C29 END HET EBW 68 HETNAM EBW 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENT HETNAM 2 EBW YL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM FORMUL EBW C27 H38 N2 O1 2+ RESIDUE EC2 56 CONECT O23 2 C21 H23 CONECT C21 3 O23 O22 C28 CONECT O22 1 C21 CONECT C28 4 C21 C29 N27 H28 CONECT C29 4 C28 C6 S30 H29 CONECT C6 3 C29 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT S30 2 C29 C22 CONECT N27 3 C28 C26 C22 CONECT C26 3 N27 O26 C25 CONECT O26 1 C26 CONECT C22 3 S30 N27 C23 CONECT C23 3 C22 C18 C24 CONECT C18 4 C23 C20 C19 H18 CONECT C20 4 C18 C19 H201 H202 CONECT C19 4 C18 C20 H191 H192 CONECT C24 3 C23 C25 C17 CONECT C25 3 C26 C24 H25 CONECT C17 4 C24 C16 H171 H172 CONECT C16 3 C17 C7 C15 CONECT C7 3 C16 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C15 C11 CONECT C15 3 C16 C10 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 H14 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H23 1 O23 END HET EC2 56 HETNAM EC2 (2R,3R)-8-CYCLOPROPYL-7-(NAPHTHALEN-1-YLMETHYL)-5-OXO-2 HETNAM 2 EC2 -PHENYL-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-C HETNAM 3 EC2 ARBOXYLIC ACID FORMUL EC2 C28 H23 N1 O3 S1 RESIDUE EC5 59 CONECT O26 1 C26 CONECT C26 3 O26 N27 C25 CONECT N27 3 C26 C28 C22 CONECT C28 4 N27 C29 C21 H28 CONECT C29 4 C28 C6 H291 H292 CONECT C6 3 C29 C5 C1 CONECT C5 3 C6 C4 HA CONECT C4 3 C5 C3 HC CONECT C3 3 C4 C2 HD CONECT C2 3 C3 C1 HE CONECT C1 3 C6 C2 HB CONECT C21 3 C28 O23 O22 CONECT O23 2 C21 H23 CONECT O22 1 C21 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 C17 CONECT C23 3 C24 C18 C22 CONECT C18 4 C23 C20 C19 H18 CONECT C20 4 C18 C19 H201 H202 CONECT C19 4 C18 C20 H191 H192 CONECT C22 3 N27 C23 S30 CONECT S30 2 C22 O56 CONECT O56 2 S30 H56 CONECT C17 4 C24 C16 H171 H172 CONECT C16 3 C17 C7 C15 CONECT C7 3 C16 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C15 C11 CONECT C15 3 C16 C10 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 H14 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HA 1 C5 CONECT HB 1 C1 CONECT HC 1 C4 CONECT HD 1 C3 CONECT HE 1 C2 CONECT H23 1 O23 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H56 1 O56 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H28 1 C28 END HET EC5 59 HETNAM EC5 (2R)-2-[5-CYCLOPROPYL-6-(HYDROXYSULFANYL)-4-(NAPHTHALEN HETNAM 2 EC5 -1-YLMETHYL)-2-OXOPYRIDIN-1(2H)-YL]-3-PHENYLPROPANOIC A HETNAM 3 EC5 CID FORMUL EC5 C28 H25 N1 O4 S1 RESIDUE EC6 91 CONECT C27 4 C1 C28 H10 H11 CONECT C1 3 C27 O1 N1 CONECT O1 1 C1 CONECT C28 4 C27 C29 H12 H13 CONECT C29 4 C28 C30 H14 H15 CONECT C30 4 C29 C31 H16 H17 CONECT C31 4 C30 H18 H19 H20 CONECT N1 3 C1 C2 H9 CONECT C2 4 N1 C5 C3 H1 CONECT C5 3 C2 O3 N2 CONECT O3 1 C5 CONECT C3 4 C2 C26 C4 H2 CONECT C26 4 C3 H3 H4 H5 CONECT C4 4 C3 H6 H7 H8 CONECT C10 3 C6 O2 N3 CONECT C9 3 C8 O7 N5 CONECT C8 4 C9 C7 H25 H26 CONECT N2 3 C5 C6 H21 CONECT O7 1 C9 CONECT N5 3 C9 C24 C25 CONECT C24 4 N5 H30 H31 H32 CONECT C25 4 N5 H27 H28 H29 CONECT C6 4 C10 N2 C7 H22 CONECT C7 4 C8 C6 H23 H24 CONECT O2 1 C10 CONECT N3 3 C10 C11 H33 CONECT C11 4 N3 C12 C16 H34 CONECT C12 4 C11 C13 H35 H36 CONECT C13 4 C12 C15 C14 H37 CONECT C15 4 C13 H38 H39 H40 CONECT C14 4 C13 H41 H42 H43 CONECT C16 4 C11 O6 C17 H44 CONECT O6 2 C16 H45 CONECT C17 4 C16 C23 C18 H46 CONECT C23 4 C17 H47 H48 H49 CONECT C18 4 C17 C44 H50 H51 CONECT C44 4 C18 H52 H53 H54 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H14 1 C29 CONECT H15 1 C29 CONECT H16 1 C30 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 C31 CONECT H20 1 C31 CONECT H9 1 N1 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C26 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H25 1 C8 CONECT H26 1 C8 CONECT H21 1 N2 CONECT H30 1 C24 CONECT H31 1 C24 CONECT H32 1 C24 CONECT H27 1 C25 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H22 1 C6 CONECT H23 1 C7 CONECT H24 1 C7 CONECT H33 1 N3 CONECT H34 1 C11 CONECT H35 1 C12 CONECT H36 1 C12 CONECT H37 1 C13 CONECT H38 1 C15 CONECT H39 1 C15 CONECT H40 1 C15 CONECT H41 1 C14 CONECT H42 1 C14 CONECT H43 1 C14 CONECT H44 1 C16 CONECT H45 1 O6 CONECT H46 1 C17 CONECT H47 1 C23 CONECT H48 1 C23 CONECT H49 1 C23 CONECT H50 1 C18 CONECT H51 1 C18 CONECT H52 1 C44 CONECT H53 1 C44 CONECT H54 1 C44 END HET EC6 91 HETSYN EC6 Double bound form of enone carmaphycin analogue 6, (S)- HETSYN 2 EC6 N1-((S,Z)-2,6-dimethyl-5-oxooct-6-en-4-yl)-2-((S)-2-hex HETSYN 3 EC6 anamido-3-methylbutanamido)-N5,N5-dimethylpentanediamid HETSYN 4 EC6 e HETNAM EC6 N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimet HETNAM 2 EC6 hyloctan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide FORMUL EC6 C28 H54 N4 O5 RESIDUE ECA 69 CONECT O20 2 C17 H20 CONECT C17 3 O20 C18 C16 CONECT C18 3 C17 O19 C13 CONECT O19 2 C18 H19 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 C11 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT N10 3 C11 C9 H10 CONECT C9 4 N10 C2 H9C1 H9C2 CONECT C2 3 C9 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C8 C5 CONECT C8 4 C4 N21 H8C1 H8C2 CONECT N21 3 C8 C22 H21 CONECT C22 3 N21 O23 C24 CONECT O23 1 C22 CONECT C24 3 C22 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 O31 C29 CONECT O31 2 C28 H31 CONECT C29 3 C24 C28 O30 CONECT O30 2 C29 H30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N32 H7C1 H7C2 CONECT N32 3 C7 C33 H32 CONECT C33 3 N32 O34 C35 CONECT O34 1 C33 CONECT C35 3 C33 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 O42 C40 CONECT O42 2 C39 H42 CONECT C40 3 C35 C39 O41 CONECT O41 2 C40 H41 CONECT H20 1 O20 CONECT H19 1 O19 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H10 1 N10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H21 1 N21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H31 1 O31 CONECT H30 1 O30 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H32 1 N32 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H42 1 O42 CONECT H41 1 O41 END HET ECA 69 HETNAM ECA N,N',N''-[BENZENE-1,3,5-TRIYLTRIS(METHYLENE)]TRIS(2,3-D HETNAM 2 ECA IHYDROXYBENZAMIDE) FORMUL ECA C30 H27 N3 O9 RESIDUE ECC 21 CONECT C 4 O CA H HA CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT CA 4 C N CB HAA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 NE2 CONECT CG 4 CB CD HG HGA CONECT OE1 1 CD CONECT NE2 3 CD HNE2 HNEA CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HNE2 1 NE2 CONECT HNEA 1 NE2 END HET ECC 21 HETNAM ECC (4S)-4-amino-5-hydroxypentanamide FORMUL ECC C5 H12 N2 O2 RESIDUE ECD 23 CONECT O01 2 C02 HO01 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 C06 H04 H04A CONECT C06 4 C04 C07 H06 H06A CONECT C07 4 C06 C08 N12 H07 CONECT C08 4 C07 N09 H08 H08A CONECT N09 3 C08 C10 HN09 CONECT C10 3 N09 N11 N12 CONECT N11 3 C10 HN11 HN1A CONECT N12 3 C07 C10 HN12 CONECT HO01 1 O01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H08A 1 C08 CONECT HN09 1 N09 CONECT HN12 1 N12 END HET ECD 23 HETNAM ECD (4R)-4-(2-carboxyethyl)imidazolidin-2-iminium FORMUL ECD C6 H12 N3 O2 1+ RESIDUE ECE 18 CONECT C4 4 C5 C3 H1 H2 CONECT C5 4 C4 C6 H3 H4 CONECT C6 4 C5 O7 H5 H6 CONECT C2 4 C3 C1 H7 H8 CONECT C3 4 C4 C2 H9 H10 CONECT O7 2 C6 C1 CONECT C1 3 C2 O7 O CONECT O 1 C1 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C3 CONECT H10 1 C3 END HET ECE 18 HETSYN ECE Oxepan-2-one; Epsilon-Caprolactone HETNAM ECE Caprolactone FORMUL ECE C6 H10 O2 RESIDUE ECG 31 CONECT C21 4 C24 C18 H211 H212 CONECT C24 4 C21 C26 N12 H24 CONECT C26 4 C24 C29 H261 H262 CONECT C29 4 C26 O1 C8 H29 CONECT O1 2 C29 HO1 CONECT C18 4 C21 C10 H181 H182 CONECT C10 4 C18 N12 C8 H10 CONECT N12 3 C24 C10 C14 CONECT C8 4 C29 C10 C6 H8 CONECT C6 3 C8 O5 O7 CONECT O5 2 C6 C1 CONECT C1 4 O5 H11 H12 H13 CONECT O7 1 C6 CONECT C14 4 N12 H141 H142 H143 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT HO1 1 O1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET ECG 31 HETSYN ECG ECGONINE METHYL ESTER HETNAM ECG 3-HYDROXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXY HETNAM 2 ECG LIC ACID METHYL ESTER FORMUL ECG C10 H17 N1 O3 RESIDUE ECH 95 CONECT C1 4 C2 C6 C31 C32 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C33 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C34 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C35 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C36 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C37 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 C38 CONECT C27 3 C26 O27 C28 CONECT O27 1 C27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C25 C29 C39 C40 CONECT C31 4 C1 H31 H31A H31B CONECT C32 4 C1 H32 H32A H32B CONECT C33 4 C5 H33 H33A H33B CONECT C34 4 C9 H34 H34A H34B CONECT C35 4 C13 H35 H35A H35B CONECT C36 4 C18 H36 H36A H36B CONECT C37 4 C22 H37 H37A H37B CONECT C38 4 C26 H38 H38A H38B CONECT C39 4 C30 H39 H39A H39B CONECT C40 4 C30 H40 H40A H40B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 END HET ECH 95 HETSYN ECH echinenone HETNAM ECH beta,beta-caroten-4-one FORMUL ECH C40 H54 O1 RESIDUE ECL 39 CONECT C1 3 C2 C8 C10 CONECT N1 3 C3 C7 C19 CONECT C2 3 C1 C13 H2 CONECT CL2 1 C11 CONECT C3 3 N1 N19 H3 CONECT CL4 1 C14 CONECT C5 3 C14 C21 H5 CONECT C6 3 C7 N19 H6 CONECT C7 3 N1 C6 H7 CONECT C8 4 C1 O20 H8 H8A CONECT CL8 1 C16 CONECT C9 3 C10 C11 H9 CONECT C10 3 C1 C9 H10 CONECT C11 3 CL2 C9 C13 CONECT C13 3 C2 C11 H13 CONECT C14 3 CL4 C5 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 CL8 C15 C17 CONECT C17 3 C16 C20 C21 CONECT C19 4 N1 C20 H19 H19A CONECT N19 2 C3 C6 CONECT C20 4 C17 C19 O20 H20 CONECT O20 2 C8 C20 CONECT C21 3 C5 C17 H21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET ECL 39 HETSYN ECL R-Econazole HETNAM ECL 1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)e HETNAM 2 ECL thyl]-1H-imidazole FORMUL ECL C18 H15 Cl3 N2 O1 RESIDUE ECN 39 CONECT C1 3 C2 C10 C8 CONECT C2 3 C1 C13 H2 CONECT CL4 1 C14 CONECT C6 3 C7 N19 H6 CONECT C7 3 C6 N1 H7 CONECT C9 3 C10 C11 H9 CONECT C10 3 C1 C9 H10 CONECT C11 3 C9 CL2 C13 CONECT CL2 1 C11 CONECT C14 3 CL4 C15 C5 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 CL8 CONECT C17 3 C16 C21 H17 CONECT CL8 1 C16 CONECT N19 2 C6 C3 CONECT C19 4 C20 N1 H191 H192 CONECT C20 4 C19 O20 C5 H20 CONECT O20 2 C20 C8 CONECT C5 3 C14 C20 C21 CONECT N1 3 C7 C19 C3 CONECT C3 3 N19 N1 H3 CONECT C8 4 C1 O20 H8C1 H8C2 CONECT C13 3 C2 C11 H13 CONECT C21 3 C17 C5 H21 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H13 1 C13 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H3 1 C3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 END HET ECN 39 HETSYN ECN S-Econazole HETNAM ECN 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)E HETNAM 2 ECN THYL]-1H-IMIDAZOLE FORMUL ECN C18 H15 Cl3 N2 O1 RESIDUE ECO 51 CONECT C1 3 C2 C10 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 N19 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 C14 HC8 CONECT C9 4 C8 C10 C11 HC9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 H17O CONECT C18 4 C13 H181 H182 H183 CONECT N19 2 C6 O19 CONECT O19 2 N19 C19 CONECT C19 4 O19 C20 H191 H192 CONECT C20 3 C19 O20 O21 CONECT O20 2 C20 H20 CONECT O21 1 C20 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H17O 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 END HET ECO 51 HETNAM ECO ESTRADIOL-6 CARBOXYL-METHYL-OXIME FORMUL ECO C20 H25 N1 O5 RESIDUE ECP 65 CONECT OAZ 2 PAW H1 CONECT PAW 4 OAZ OBA OBC OAV CONECT OBA 2 PAW H2 CONECT OBC 1 PAW CONECT OAV 2 PAW PAU CONECT PAU 4 OAV OAY OBB OAT CONECT OAY 2 PAU H3 CONECT OBB 1 PAU CONECT OAT 2 PAU CAS CONECT CAS 4 OAT CAQ H4 H5 CONECT CAQ 3 CAS CAK H6 CONECT CAK 3 CAQ CAR CAL CONECT CAR 4 CAK H9 H10 H11 CONECT CAL 4 CAK CAM H12 H13 CONECT CAM 4 CAL CAJ H14 H15 CONECT CAJ 4 CAM CAE CAI H16 CONECT CAE 4 CAJ CAN CAF CAD CONECT CAN 4 CAE H17 H18 H19 CONECT CAF 4 CAE CAA H20 H21 CONECT CAA 4 CAF CAB H22 H23 CONECT CAB 4 CAA CAC H24 H25 CONECT CAC 4 CAB CAO CAP CAD CONECT CAO 4 CAC H26 H27 H28 CONECT CAP 4 CAC H29 H30 H31 CONECT CAD 4 CAE CAC CAG H32 CONECT CAG 4 CAD CAH H33 H34 CONECT CAH 4 CAG CAI H35 H36 CONECT CAI 3 CAJ CAH CAX CONECT CAX 3 CAI H38 H39 CONECT H1 1 OAZ CONECT H2 1 OBA CONECT H3 1 OAY CONECT H4 1 CAS CONECT H5 1 CAS CONECT H6 1 CAQ CONECT H9 1 CAR CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAJ CONECT H17 1 CAN CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 CAF CONECT H21 1 CAF CONECT H22 1 CAA CONECT H23 1 CAA CONECT H24 1 CAB CONECT H25 1 CAB CONECT H26 1 CAO CONECT H27 1 CAO CONECT H28 1 CAO CONECT H29 1 CAP CONECT H30 1 CAP CONECT H31 1 CAP CONECT H32 1 CAD CONECT H33 1 CAG CONECT H34 1 CAG CONECT H35 1 CAH CONECT H36 1 CAH CONECT H38 1 CAX CONECT H39 1 CAX END HET ECP 65 HETNAM ECP (2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methyl HETNAM 2 ECP idenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydroge HETNAM 3 ECP n diphosphate FORMUL ECP C20 H36 O7 P2 RESIDUE ECQ 28 CONECT OAD 1 CD2 CONECT CD2 3 OAD CG NAH CONECT CG 4 CD2 CD1 CB HG CONECT CD1 4 CG CAE HD11 HD12 CONECT CAE 4 CD1 NAH HAE1 HAE2 CONECT NAH 3 CD2 CAE HAH CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 4 CA O CMK H CONECT O 2 C HO CONECT CMK 4 C HMK1 HMK2 HMK3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HMK3 1 CMK CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HAH 1 NAH CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT H 1 C CONECT HO 1 O END HET ECQ 28 HETNAM ECQ (3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]PYRROLIDIN-2-ONE FORMUL ECQ C8 H16 N2 O2 RESIDUE ECS 45 CONECT C1 3 C10 C2 H1 CONECT C10 3 C1 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C14 C7 C9 H8 CONECT C9 4 C10 C11 C8 H9 CONECT O17 2 C17 HA CONECT O3 2 C3 H3 CONECT O2 2 C2 H2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8 1 C8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HA 1 O17 CONECT H2 1 O2 CONECT H4 1 C4 CONECT H3 1 O3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 END HET ECS 45 HETNAM ECS 2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE FORMUL ECS C18 H24 O3 RESIDUE ECT 97 CONECT C1 4 C2 O27 H11A H12A CONECT C2 4 C1 C3 N22 H2 CONECT C3 3 C2 C4 C19 CONECT C4 3 C3 O5 C8 CONECT O5 2 C4 C6 CONECT C6 4 O5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 3 C4 O7 C9 CONECT C9 3 C8 C10 C14 CONECT C10 4 C9 H11 H12 H13 CONECT C14 3 C9 O15 C19 CONECT O15 2 C14 C16 CONECT C16 3 O15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 H181 H182 H183 CONECT C19 3 C3 C14 C20 CONECT C20 4 C19 C21 S H20 CONECT C21 4 C20 N22 C44 H21 CONECT N22 3 C2 C21 C40 CONECT S 2 C20 C23 CONECT C23 4 S C24 H231 H232 CONECT C24 4 C23 C25 C28 N39 CONECT C25 3 C24 O26 O27 CONECT O26 1 C25 CONECT O27 2 C1 C25 CONECT C28 3 C24 C29 C36 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 O31 C33 CONECT O31 2 C30 C32 CONECT C32 4 O31 H321 H322 H323 CONECT C33 3 C30 O34 C35 CONECT O34 2 C33 H34 CONECT C35 3 C33 C36 H35 CONECT C36 3 C28 C35 C37 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 N39 H381 H382 CONECT N39 3 C24 C38 H39 CONECT C40 4 N22 O40 C41 H40 CONECT O40 2 C40 H42 CONECT C41 4 C40 N42 C54 H41 CONECT N42 3 C41 C43 C44 CONECT C43 4 N42 H431 H432 H433 CONECT C44 4 C21 N42 C45 H44 CONECT C45 3 C44 C46 C53 CONECT C46 3 C45 O47 C47 CONECT O47 2 C46 H47 CONECT C47 3 C46 O48 C50 CONECT O48 2 C47 C49 CONECT C49 4 O48 H491 H492 H493 CONECT C50 3 C47 C51 C52 CONECT C51 4 C50 H511 H512 H513 CONECT C52 3 C50 C53 H52 CONECT C53 3 C45 C52 C54 CONECT C54 4 C41 C53 H541 H542 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H34 1 O34 CONECT H35 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 N39 CONECT H40 1 C40 CONECT H42 1 O40 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H44 1 C44 CONECT H47 1 O47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H52 1 C52 CONECT H541 1 C54 CONECT H542 1 C54 END HET ECT 97 HETNAM ECT ECTEINASCIDIN 743 FORMUL ECT C39 H43 N3 O11 S1 RESIDUE ECX 20 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA SC HB2 HB3 CONECT SC 2 CB CD CONECT CD 4 SC CE HD HDA CONECT CE 4 CD HE HEA HEB CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HXT 1 OXT END HET ECX 20 HETNAM ECX S-ethyl-L-cysteine FORMUL ECX C5 H11 N1 O2 S1 RESIDUE ED1 101 CONECT NAE 1 CAK CONECT CAK 2 NAE CBN CONECT CBN 3 CAK CAQ CAR CONECT CAQ 3 CBN CAU HAQ CONECT CAU 3 CAQ CBQ HAU CONECT CAR 3 CBN CAV HAR CONECT CAV 3 CAR CBQ HAV CONECT CBQ 3 CAU CAV NBW CONECT NBW 3 CBQ CBH CBF CONECT CBH 4 NBW CBR HBH HBHA CONECT CBR 3 CBH NBY CAW CONECT NBY 3 CBR CAA CAX CONECT CAA 4 NBY HAA HAAA HAAB CONECT CAX 3 NBY NBJ HAX CONECT NBJ 2 CAX CAW CONECT CAW 3 CBR NBJ HAW CONECT CBF 4 NBW CBG HBF HBFA CONECT CBG 4 CBF NBX HBG HBGA CONECT NBX 3 CBG CBI SCA CONECT CBI 4 NBX CBU HBI HBIA CONECT CBU 4 CBI CBB CBC HBU CONECT CBB 4 CBU CBD HBB HBBA CONECT CBD 4 CBB NBV HBD HBDA CONECT NBV 3 CBD CBM CBE CONECT CBM 3 NBV OBK OAG CONECT OBK 2 CBM CBZ CONECT CBZ 4 OBK CAB CAD CAC CONECT CAB 4 CBZ HAB HABA HABB CONECT CAD 4 CBZ HAD HADA HADB CONECT CAC 4 CBZ HAC HACA HACB CONECT OAG 1 CBM CONECT CBE 4 NBV CBC HBE HBEA CONECT CBC 4 CBU CBE HBC HBCA CONECT SCA 4 NBX OAI OAH CBT CONECT OAI 1 SCA CONECT OAH 1 SCA CONECT CBT 3 SCA CAT CBS CONECT CAT 3 CBT CAM HAT CONECT CAM 3 CAT CAL HAM CONECT CAL 3 CAM CAS HAL CONECT CAS 3 CAL CBS HAS CONECT CBS 3 CBT CAS CBP CONECT CBP 3 CBS CAY CAP CONECT CAY 3 CBP CBO HAY CONECT CAP 3 CBP CAN HAP CONECT CAN 3 CAP CAO HAN CONECT CAO 3 CAN CBO HAO CONECT CBO 3 CAY CAO CBA CONECT CBA 4 CBO CAZ HBA HBAA CONECT CAZ 4 CBA CBL HAZ HAZA CONECT CBL 3 CAZ OAF OAJ CONECT OAF 1 CBL CONECT OAJ 2 CBL HOAJ CONECT HAQ 1 CAQ CONECT HAU 1 CAU CONECT HAR 1 CAR CONECT HAV 1 CAV CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBU 1 CBU CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HAT 1 CAT CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HAY 1 CAY CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HOAJ 1 OAJ END HET ED1 101 HETNAM ED1 3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}( HETNAM 2 ED1 2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]am HETNAM 3 ED1 ino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid FORMUL ED1 C40 H48 N6 O6 S1 RESIDUE ED2 62 CONECT CAB 4 NBH HAB HABA HABB CONECT NBH 3 CAB CAQ CBC CONECT CAQ 3 NBH NAX HAQ CONECT NAX 2 CAQ CAP CONECT CAP 3 NAX CBC HAP CONECT CBC 3 NBH CAP CAW CONECT CAW 4 CBC NBE HAW HAWA CONECT NBE 3 CAW CBB CAT CONECT CBB 3 NBE CAN CAO CONECT CAN 3 CBB CAL HAN CONECT CAL 3 CAN CAZ HAL CONECT CAZ 3 CAL CAF CAM CONECT CAF 2 CAZ NAC CONECT NAC 1 CAF CONECT CAM 3 CAZ CAO HAM CONECT CAO 3 CBB CAM HAO CONECT CAT 4 NBE CAU HAT HATA CONECT CAU 4 CAT NBF HAU HAUA CONECT NBF 3 CAU SBI CAV CONECT SBI 4 NBF OAD OAE CBD CONECT OAD 1 SBI CONECT OAE 1 SBI CONECT CBD 3 SBI CAS NAY CONECT CAS 3 CBD NBG HAS CONECT NBG 3 CAS CAA CAR CONECT CAA 4 NBG HAA HAAA HAAB CONECT CAR 3 NBG NAY HAR CONECT NAY 2 CBD CAR CONECT CAV 4 NBF CBA HAV HAVA CONECT CBA 3 CAV CAJ CAK CONECT CAJ 3 CBA CAH HAJ CONECT CAH 3 CAJ CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAK HAI CONECT CAK 3 CBA CAI HAK CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAS 1 CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAR 1 CAR CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAK 1 CAK END HET ED2 62 HETNAM ED2 N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5- HETNAM 2 ED2 yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonam HETNAM 3 ED2 ide FORMUL ED2 C25 H27 N7 O2 S1 RESIDUE ED4 82 CONECT NAF 1 CAJ CONECT CAJ 2 NAF CBE CONECT CBE 3 CAJ CAK CAL CONECT CAK 3 CBE CAM HAK CONECT CAM 3 CAK CBF HAM CONECT CAL 3 CBE CAN HAL CONECT CAN 3 CAL CBF HAN CONECT CBF 3 CAM CAN NBK CONECT NBK 3 CBF CAY CAW CONECT CAY 4 NBK CBG HAY HAYA CONECT CBG 3 CAY NBN CAO CONECT NBN 3 CBG CAB CAP CONECT CAB 4 NBN HAB HABA HABB CONECT CAP 3 NBN NBA HAP CONECT NBA 2 CAP CAO CONECT CAO 3 CBG NBA HAO CONECT CAW 4 NBK CAX HAW HAWA CONECT CAX 4 CAW NBL HAX HAXA CONECT NBL 3 CAX SBP CAZ CONECT SBP 4 NBL CBH OAI OAH CONECT CBH 3 SBP NBB CAR CONECT NBB 2 CBH CAQ CONECT CAQ 3 NBB NBM HAQ CONECT NBM 3 CAQ CAA CAR CONECT CAA 4 NBM HAA HAAA HAAB CONECT CAR 3 CBH NBM HAR CONECT OAI 1 SBP CONECT OAH 1 SBP CONECT CAZ 4 NBL CBI HAZ HAZA CONECT CBI 4 CAZ CAT CAS HBI CONECT CAT 4 CBI CAV HAT HATA CONECT CAV 4 CAT NBJ HAV HAVA CONECT CAS 4 CBI CAU HAS HASA CONECT CAU 4 CAS NBJ HAU HAUA CONECT NBJ 3 CAV CAU CBD CONECT CBD 3 NBJ OAG OBC CONECT OAG 1 CBD CONECT OBC 2 CBD CBO CONECT CBO 4 OBC CAE CAD CAC CONECT CAE 4 CBO HAE HAEA HAEB CONECT CAD 4 CBO HAD HADA HADB CONECT CAC 4 CBO HAC HACA HACB CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAQ 1 CAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAR 1 CAR CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBI 1 CBI CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC END HET ED4 82 HETNAM ED4 tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazo HETNAM 2 ED4 l-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)s HETNAM 3 ED4 ulfonyl]amino}methyl)piperidine-1-carboxylate FORMUL ED4 C29 H40 N8 O4 S1 RESIDUE ED5 85 CONECT OAG 1 CBE CONECT CBE 3 OAG OBD NBL CONECT OBD 2 CBE CBP CONECT CBP 4 OBD CAC CAD CAE CONECT CAC 4 CBP HAC HACA HACB CONECT CAD 4 CBP HAD HADA HADB CONECT CAE 4 CBP HAE HAEA HAEB CONECT NBL 3 CBE CAX CAW CONECT CAX 4 NBL CAV HAX HAXA CONECT CAV 4 CAX CBK HAV HAVA CONECT CAW 4 NBL CAU HAW HAWA CONECT CAU 4 CAW CBK HAU HAUA CONECT CBK 4 CAV CAU CBB HBK CONECT CBB 4 CBK NBN HBB HBBA CONECT NBN 3 CBB SBQ CAZ CONECT SBQ 4 NBN OAI OAH CBJ CONECT OAI 1 SBQ CONECT OAH 1 SBQ CONECT CBJ 3 SBQ CAN CBF CONECT CAN 3 CBJ CAL HAN CONECT CAL 3 CAN CAK HAL CONECT CAK 3 CAL CAM HAK CONECT CAM 3 CAK CBF HAM CONECT CBF 3 CBJ CAM CAA CONECT CAA 4 CBF HAA HAAA HAAB CONECT CAZ 4 NBN CAY HAZ HAZA CONECT CAY 4 CAZ NBM HAY HAYA CONECT NBM 3 CAY CBH CBA CONECT CBH 3 NBM CAQ CAR CONECT CAQ 3 CBH CAO HAQ CONECT CAO 3 CAQ CBG HAO CONECT CAR 3 CBH CAP HAR CONECT CAP 3 CAR CBG HAP CONECT CBG 3 CAO CAP CAJ CONECT CAJ 2 CBG NAF CONECT NAF 1 CAJ CONECT CBA 4 NBM CBI HBA HBAA CONECT CBI 3 CBA CAS NBO CONECT CAS 3 CBI NBC HAS CONECT NBC 2 CAS CAT CONECT CAT 3 NBC NBO HAT CONECT NBO 3 CBI CAT CAB CONECT CAB 4 NBO HAB HABA HABB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBK 1 CBK CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB END HET ED5 85 HETNAM ED5 tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazo HETNAM 2 ED5 l-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]ami HETNAM 3 ED5 no}methyl)piperidine-1-carboxylate FORMUL ED5 C32 H42 N6 O4 S1 RESIDUE ED7 65 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CBA 3 CAA CAL CBF CONECT CAL 3 CBA CAJ HAL CONECT CAJ 3 CAL CAK HAJ CONECT CAK 3 CAJ CAQ HAK CONECT CAQ 3 CAK CBF HAQ CONECT CBF 3 CBA CAQ SBJ CONECT SBJ 4 CBF OAD OAE NBH CONECT OAD 1 SBJ CONECT OAE 1 SBJ CONECT NBH 3 SBJ CAX CAW CONECT CAX 4 NBH CBC HAX HAXA CONECT CBC 3 CAX CAM CAN CONECT CAM 3 CBC CAH HAM CONECT CAH 3 CAM CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAN HAI CONECT CAN 3 CBC CAI HAN CONECT CAW 4 NBH CAV HAW HAWA CONECT CAV 4 CAW NBG HAV HAVA CONECT NBG 3 CAV CBD CAY CONECT CBD 3 NBG CAR CAS CONECT CAR 3 CBD CAO HAR CONECT CAO 3 CAR CBB HAO CONECT CBB 3 CAO CAF CAP CONECT CAF 2 CBB NAC CONECT NAC 1 CAF CONECT CAP 3 CBB CAS HAP CONECT CAS 3 CBD CAP HAS CONECT CAY 4 NBG CBE HAY HAYA CONECT CBE 3 CAY CAT NBI CONECT CAT 3 CBE NAZ HAT CONECT NAZ 2 CAT CAU CONECT CAU 3 NAZ NBI HAU CONECT NBI 3 CBE CAU CAB CONECT CAB 4 NBI HAB HABA HABB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAQ 1 CAQ CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAN 1 CAN CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAS 1 CAS CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB END HET ED7 65 HETNAM ED7 N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5- HETNAM 2 ED7 yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide FORMUL ED7 C28 H29 N5 O2 S1 RESIDUE ED8 62 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C01 C03 C37 CONECT C03 4 N02 C04 H03 H03A CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 O06 C36 H05 CONECT O06 2 C05 C07 CONECT C07 3 O06 C08 C35 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 N11 C34 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 H12 CONECT N13 3 C12 C14 C34 CONECT C14 3 N13 C15 S33 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O17 C29 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 C25 CONECT C25 4 C24 F26 F27 F28 CONECT F26 1 C25 CONECT F27 1 C25 CONECT F28 1 C25 CONECT C29 3 C16 C30 S33 CONECT C30 3 C29 N31 O32 CONECT N31 3 C30 HN31 HN3A CONECT O32 1 C30 CONECT S33 2 C14 C29 CONECT C34 3 C10 N13 C35 CONECT C35 3 C07 C34 H35 CONECT C36 4 C05 C37 H36 H36A CONECT C37 4 N02 C36 H37 H37A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN31 1 N31 CONECT HN3A 1 N31 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 END HET ED8 62 HETNAM ED8 5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl HETNAM 2 ED8 }-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxa HETNAM 3 ED8 mide FORMUL ED8 C26 H25 F3 N4 O3 S1 RESIDUE ED9 85 CONECT O2 2 C3 H1 CONECT O3 2 C25 H2 CONECT C1 4 C2 C10 O1 H3 CONECT C2 4 C1 C3 O4 H4 CONECT C3 4 O2 C2 C4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H8 CONECT C7 3 C6 C8 H9 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H10 H11 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H12 H13 CONECT C12 4 C11 C13 H14 H15 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H16 CONECT C15 4 C14 C16 H17 H18 CONECT C16 4 C15 C17 H19 H20 CONECT C17 4 C13 C16 C20 H21 CONECT C18 4 C13 H22 H23 H24 CONECT C19 3 C10 H25 H26 CONECT C20 4 C17 C21 C22 H27 CONECT C21 4 C20 H28 H29 H30 CONECT C22 4 C20 C23 H31 H32 CONECT C23 4 C22 C24 H33 H49 CONECT C24 4 C23 C25 H34 H50 CONECT C25 4 O3 C24 C26 C27 CONECT C26 4 C25 H35 H36 H37 CONECT C27 4 C25 H38 H39 H40 CONECT O1 2 C1 H41 CONECT O4 2 C2 C28 CONECT C28 4 O4 C29 H42 H43 CONECT C29 4 C28 C30 H44 H45 CONECT C30 4 C29 O5 H46 H47 CONECT O5 2 C30 H48 CONECT H1 1 O2 CONECT H2 1 O3 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C20 CONECT H28 1 C21 CONECT H29 1 C21 CONECT H30 1 C21 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 C23 CONECT H34 1 C24 CONECT H35 1 C26 CONECT H36 1 C26 CONECT H37 1 C26 CONECT H38 1 C27 CONECT H39 1 C27 CONECT H40 1 C27 CONECT H41 1 O1 CONECT H42 1 C28 CONECT H43 1 C28 CONECT H44 1 C29 CONECT H45 1 C29 CONECT H46 1 C30 CONECT H47 1 C30 CONECT H48 1 O5 CONECT H49 1 C23 CONECT H50 1 C24 END HET ED9 85 HETNAM ED9 (1R,2R,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9, HETNAM 2 ED9 10-secocholesta-5,7,10-triene-1,3,25-triol FORMUL ED9 C30 H50 O5 RESIDUE EDA 38 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 C10 CONECT C6 3 N1 N6 C5 CONECT C10 3 N1 C11 H10 CONECT C11 3 C10 N6 H11 CONECT N6 2 C6 C11 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET EDA 38 HETNAM EDA 3-[2-DEOXY-RIBOFURANOSYL]-3H-1,3,4,5A,8-PENTAAZA-AS-IND HETNAM 2 EDA ACENE-5'-MONOPHOSPHATE FORMUL EDA C12 H14 N5 O6 P1 RESIDUE EDB 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL66 CONECT C5 3 C4 C6 CL64 CONECT C6 3 C1 C5 N42 CONECT C13 3 C14 N17 C47 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 N36 CONECT N16 3 C15 N17 C23 CONECT N17 3 C13 N16 HN17 CONECT C23 3 N16 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C56 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT N36 2 C15 C38 CONECT C38 3 N36 O40 N42 CONECT O40 1 C38 CONECT N42 3 C6 C38 HN42 CONECT C45 3 S46 C49 H45 CONECT S46 2 C45 C47 CONECT C47 3 C13 S46 C48 CONECT C48 3 C47 C49 H48 CONECT C49 3 C45 C48 H49 CONECT C56 4 C25 C58 H56 H56A CONECT C58 3 C56 O60 N62 CONECT O60 1 C58 CONECT N62 3 C58 HN62 HN6A CONECT CL64 1 C5 CONECT CL66 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN42 1 N42 CONECT H45 1 C45 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT HN62 1 N62 CONECT HN6A 1 N62 END HET EDB 49 HETNAM EDB 2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-t HETNAM 2 EDB hiophen-2-yl-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetami HETNAM 3 EDB de FORMUL EDB C22 H17 Cl2 N5 O2 S1 RESIDUE EDC 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 O5' OP1 OP2 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C8 CONECT C4 3 N3 N4 C5 CONECT N4 2 C4 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 N4 C8 H7 CONECT C8 3 N3 C7 H8 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT HOP3 1 OP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 END HET EDC 36 HETSYN EDC 6-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETSYN 2 EDC imidazo[1,2-c]pyrimidin-5(6H)-one HETNAM EDC N3,N4-ETHENO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE FORMUL EDC C11 H14 N3 O7 P1 RESIDUE EDD 54 CONECT C1 3 C2 C6 N21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H6 CONECT C13 4 C5 C14 H13 H13A CONECT C14 3 C13 N15 O19 CONECT N15 3 C14 HN15 HN1A CONECT O19 1 C14 CONECT N21 3 C1 N23 C26 CONECT N23 3 N21 C24 HN23 CONECT C24 3 N23 C25 C32 CONECT C25 3 C24 C26 H25 CONECT C26 3 N21 C25 N40 CONECT C32 4 C24 C34 C36 C38 CONECT C34 4 C32 H34 H34A H34B CONECT C36 4 C32 H36 H36A H36B CONECT C38 4 C32 H38 H38A H38B CONECT N40 2 C26 C42 CONECT C42 3 N40 N43 O48 CONECT N43 3 C42 C44 HN43 CONECT C44 3 N43 C50 C54 CONECT O48 1 C42 CONECT C50 3 C44 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 CL63 CONECT C54 3 C44 C53 CL61 CONECT CL61 1 C54 CONECT CL63 1 C53 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT HN43 1 N43 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 END HET EDD 54 HETNAM EDD 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]im HETNAM 2 EDD ino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide FORMUL EDD C22 H23 Cl2 N5 O2 RESIDUE EDE 114 CONECT N1 3 C2 C30 H1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 O42 H3 CONECT C4 3 C3 N5 O43 CONECT N5 3 C4 C6 H5 CONECT C6 4 N5 C7 C45 H6 CONECT C7 3 C6 N8 O44 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C10 C47 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 N50 H13 CONECT C14 4 C13 C15 O51 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 N17 O52 CONECT N17 3 C16 C18 H17 CONECT C18 4 N17 C19 H181 H182 CONECT C19 3 C18 N20 O53 CONECT N20 3 C19 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 N54 N55 CONECT C30 3 N1 C31 O41 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 N33 C34 H32 CONECT N33 3 C32 H331 H332 CONECT C34 3 C32 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 O40 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT O40 2 C37 H40 CONECT O41 1 C30 CONECT O42 2 C3 H42 CONECT O43 1 C4 CONECT O44 1 C7 CONECT C45 4 C6 N46 H451 H452 CONECT N46 3 C45 H461 H462 CONECT C47 3 C9 O48 O49 CONECT O48 1 C47 CONECT O49 2 C47 H49 CONECT N50 3 C13 H501 H502 CONECT O51 2 C14 H51 CONECT O52 1 C16 CONECT O53 1 C19 CONECT N54 2 C29 H54 CONECT N55 3 C29 H551 H552 CONECT H1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 O40 CONECT H42 1 O42 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 N46 CONECT H462 1 N46 CONECT H49 1 O49 CONECT H501 1 N50 CONECT H502 1 N50 CONECT H51 1 O51 CONECT H54 1 N54 CONECT H551 1 N55 CONECT H552 1 N55 END HET EDE 114 HETNAM EDE EDEINE B FORMUL EDE C34 H59 N11 O10 RESIDUE EDG 20 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C1' C3' H2' CONECT C1' 4 C2' N4' H1'1 H1'2 CONECT N4' 3 C1' C4' HN4' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 N4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H3' 1 C3' CONECT HN4' 1 N4' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET EDG 20 HETNAM EDG 1,4-DIDEOXY-1,4-IMINO-L-ARABINITOL FORMUL EDG C5 H11 N1 O3 RESIDUE EDI 41 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H1 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 C12 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C11 4 C12 H11 H12 I1 CONECT C12 4 N1 C11 H15 H14 CONECT OP3 2 P H5 CONECT H1 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H15 1 C12 CONECT H14 1 C12 CONECT H5 1 OP3 CONECT I1 1 C11 END HET EDI 41 HETNAM EDI 2'-deoxy-1-(2-iodoethyl)inosine FORMUL EDI C12 H16 I1 N4 O7 P1 RESIDUE EDM 28 CONECT C23 4 N21 H23 H23A H23B CONECT N21 3 C23 C25 C1 CONECT C25 4 N21 H25 H25A H25B CONECT C1 3 N21 C2 N6 CONECT C2 3 C1 C3 H2 CONECT N6 2 C1 C5 CONECT C5 3 N6 S17 N4 CONECT S17 4 C5 C29 O27 O19 CONECT C29 4 S17 H29 H29A H29B CONECT O27 1 S17 CONECT O19 1 S17 CONECT N4 2 C5 C3 CONECT C3 3 C2 N4 C13 CONECT C13 3 C3 C15 H13 CONECT C15 3 C13 H15 H15A CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H2 1 C2 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 END HET EDM 28 HETNAM EDM 6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-am HETNAM 2 EDM ine FORMUL EDM C9 H13 N3 O2 S1 RESIDUE EDN 12 CONECT NAA 3 CAB HAA1 HAA2 CONECT CAB 4 NAA CAC HAB1 HAB2 CONECT CAC 4 CAB NAD HAC1 HAC2 CONECT NAD 3 CAC HAD1 HAD2 CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 NAD CONECT HAD2 1 NAD END HET EDN 12 HETSYN EDN ETHYLENEDIAMINE HETNAM EDN ETHANE-1,2-DIAMINE FORMUL EDN C2 H8 N2 RESIDUE EDO 10 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET EDO 10 HETSYN EDO ETHYLENE GLYCOL HETNAM EDO 1,2-ETHANEDIOL FORMUL EDO C2 H6 O2 RESIDUE EDP 34 CONECT C1 4 C2 C6 C12 C14 CONECT C2 3 C1 N3 O8 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N5 S9 CONECT N5 3 C4 C6 HN5 CONECT C6 3 C1 N5 O7 CONECT O7 1 C6 CONECT O8 1 C2 CONECT S9 1 C4 CONECT C12 4 C1 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C1 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET EDP 34 HETSYN EDP Thiopental HETNAM EDP 5-ethyl-5-[(2R)-pentan-2-yl]-2-thioxodihydropyrimidine- HETNAM 2 EDP 4,6(1H,5H)-dione FORMUL EDP C11 H18 N2 O2 S1 RESIDUE EDR 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 HO4 CONECT N2 4 C2 C7 C8 C9 CONECT C7 4 N2 H71 H72 H73 CONECT C8 4 N2 H81 H82 H83 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET EDR 28 HETNAM EDR EDROPHONIUM ION FORMUL EDR C10 H16 N1 O1 1+ RESIDUE EDT 36 CONECT O20 2 C5 H20 CONECT C5 3 O20 O19 C4 CONECT O19 1 C5 CONECT C4 4 C5 N3 H041 H042 CONECT N3 3 C4 C2 C6 CONECT C2 4 N3 C1 H021 H022 CONECT C1 3 C2 O18 O17 CONECT O18 1 C1 CONECT O17 2 C1 H17 CONECT C6 4 N3 C7 H061 H062 CONECT C7 4 C6 N8 H071 H072 CONECT N8 3 C7 C9 C11 CONECT C9 4 N8 C10 H091 H092 CONECT C10 3 C9 O16 O15 CONECT O16 2 C10 H16 CONECT O15 1 C10 CONECT C11 4 N8 C12 H111 H112 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 H14 CONECT H20 1 O20 CONECT H041 1 C4 CONECT H042 1 C4 CONECT H021 1 C2 CONECT H022 1 C2 CONECT H17 1 O17 CONECT H061 1 C6 CONECT H062 1 C6 CONECT H071 1 C7 CONECT H072 1 C7 CONECT H091 1 C9 CONECT H092 1 C9 CONECT H16 1 O16 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 O14 END HET EDT 36 HETNAM EDT {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO HETNAM 2 EDT }-ACETIC ACID FORMUL EDT C10 H16 N2 O8 RESIDUE EDU 30 CONECT O01 2 C03 H1 CONECT C03 4 O01 C06 H2 H3 CONECT C06 4 C03 O08 C09 H4 CONECT O08 2 C06 C16 CONECT C09 4 C06 O10 C13 H5 CONECT O10 2 C09 H6 CONECT C13 4 C09 C16 H7 H8 CONECT C16 4 O08 C13 N18 H9 CONECT N18 3 C16 C19 C26 CONECT C19 3 N18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C23 H10 CONECT C23 3 N21 O24 C25 CONECT O24 1 C23 CONECT C25 3 C23 C26 C28 CONECT C26 3 N18 C25 H11 CONECT C28 2 C25 C29 CONECT C29 2 C28 H12 CONECT H1 1 O01 CONECT H2 1 C03 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C09 CONECT H6 1 O10 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C16 CONECT H10 1 N21 CONECT H11 1 C26 CONECT H12 1 C29 END HET EDU 30 HETNAM EDU 2'-deoxy-5-ethynyluridine FORMUL EDU C11 H12 N2 O5 RESIDUE EDV 33 CONECT O01 2 C03 H1 CONECT C03 4 O01 C06 H2 H3 CONECT C06 4 C03 O08 C09 H4 CONECT O08 2 C06 C16 CONECT C09 4 C06 O11 C13 H5 CONECT O11 2 C09 H6 CONECT C13 4 C09 C15 C16 H7 CONECT C15 4 C13 H8 H9 H10 CONECT C16 4 O08 C13 N18 H11 CONECT N18 3 C16 C19 C26 CONECT C19 3 N18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C23 H12 CONECT C23 3 N21 O24 C25 CONECT O24 1 C23 CONECT C25 3 C23 C26 C28 CONECT C26 3 N18 C25 H13 CONECT C28 2 C25 C29 CONECT C29 2 C28 H14 CONECT H1 1 O01 CONECT H2 1 C03 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C09 CONECT H6 1 O11 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 N21 CONECT H13 1 C26 CONECT H14 1 C29 END HET EDV 33 HETSYN EDV (2'S)-2'-DEOXY-2'-METHYL-5-ETHYNYLURIDINE HETNAM EDV 1-(2-deoxy-2-methyl-beta-D-arabinofuranosyl)-5-ethynylp HETNAM 2 EDV yrimidine-2,4(1H,3H)-dione FORMUL EDV C12 H14 N2 O5 RESIDUE EE2 49 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C6 C8 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C4 C11 H6 CONECT C7 3 C3 C10 C13 CONECT C8 3 C4 C9 C14 CONECT C9 3 C8 C12 C15 CONECT C10 3 C5 C7 C17 CONECT C11 3 C6 C12 O28 CONECT C12 3 C9 C11 O27 CONECT C13 3 C7 C14 C19 CONECT C14 3 C8 C13 H14 CONECT C15 3 C9 O23 O25 CONECT C16 3 C21 O24 O26 CONECT C17 4 C10 C19 H171 H172 CONECT C18 4 C20 O27 H181 H182 CONECT C19 4 C13 C17 O29 H19 CONECT C20 4 C18 C22 O28 H20 CONECT C21 4 C16 C22 H211 H212 CONECT C22 4 C20 C21 H221 H222 CONECT O23 2 C15 H23 CONECT O24 1 C16 CONECT O25 1 C15 CONECT O26 2 C16 H26 CONECT O27 2 C12 C18 CONECT O28 2 C11 C20 CONECT O29 2 C19 H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H23 1 O23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H26 1 O26 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H29 1 O29 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H20 1 C20 END HET EE2 49 HETNAM EE2 (2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl- HETNAM 2 EE2 2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benz HETNAM 3 EE2 odioxine-5-carboxylic acid FORMUL EE2 C22 H20 O7 RESIDUE EEA 70 CONECT C1 4 C2 C12 H1 H2 CONECT CL1 1 C20 CONECT C2 4 C1 C3 H4 H5 CONECT O2 1 C12 CONECT C3 3 C2 C4 O12 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 C6 N12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C9 H9 CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 C11 H12 CONECT C11 3 C6 C10 H13 CONECT C12 3 C1 O2 N2 CONECT N12 2 C5 O12 CONECT O12 2 C3 N12 CONECT C18 3 C9 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 CL1 C19 C21 CONECT C21 3 C20 C22 H20 CONECT C22 3 C21 C23 H21 CONECT C23 3 C18 C22 H22 CONECT N2 3 C12 C13 H6 CONECT C13 4 N2 C14 C15 H14 CONECT C14 3 C13 O1 N1 CONECT O1 1 C14 CONECT C15 4 C13 C16 H15 H16 CONECT C16 4 C15 C17 H17 H18 CONECT C17 3 C16 O4 O4E CONECT O4 1 C17 CONECT O4E 2 C17 H28 CONECT N1 3 C14 C24 H3 CONECT C24 4 N1 C28 C25 H23 CONECT C28 3 C24 O9 N9 CONECT O9 1 C28 CONECT C25 4 C24 C26 H24 H25 CONECT C26 4 C25 C27 H26 H27 CONECT C27 3 C26 O8 O8E CONECT O8 1 C27 CONECT O8E 2 C27 H29 CONECT N9 3 C28 H10 H11 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H7 1 C4 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H6 1 N2 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H28 1 O4E CONECT H3 1 N1 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H29 1 O8E CONECT H10 1 N9 CONECT H11 1 N9 END HET EEA 70 HETNAM EEA N-{3-[3-(3'-chlorobiphenyl-4-yl)isoxazol-5-yl]propanoyl HETNAM 2 EEA }-L-alpha-glutamyl-L-alpha-glutamyl-amide FORMUL EEA C28 H29 Cl1 N4 O8 RESIDUE EEB 78 CONECT N1U 3 C2U C6U C1D CONECT C2U 3 N1U N3U O2U CONECT N3U 3 C2U C4U HN3U CONECT C4U 3 N3U C5U O4U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT O2U 1 C2U CONECT O4U 1 C4U CONECT C1D 4 N1U C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2U CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3U CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1 CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 PB C1 CONECT O3 2 C3 C2E CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT C1E 3 C2E O1E O2E CONECT C2E 4 O3 C1E C3E H2E CONECT C3E 4 C2E C4E HE31 HE32 CONECT C4E 4 C3E HE41 HE42 HE43 CONECT O1E 1 C1E CONECT O2E 2 C1E HO2E CONECT HN3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2U 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3U 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H2E 1 C2E CONECT HE31 1 C3E CONECT HE32 1 C3E CONECT HE41 1 C4E CONECT HE42 1 C4E CONECT HE43 1 C4E CONECT HO2E 1 O2E END HET EEB 78 HETNAM EEB URIDINE-DIPHOSPHATE-3(N-ACETYLGLUCOSAMINYL)BUTYRIC ACID FORMUL EEB C21 H33 N3 O19 P2 RESIDUE EEC 60 CONECT O2 1 C11 CONECT N3 2 O5 C16 CONECT O5 2 N3 C27 CONECT C11 3 O2 C12 N2 CONECT C12 4 C11 C13 H16 H17 CONECT C13 4 C12 C27 H18 H19 CONECT C14 3 C16 C27 H20 CONECT C16 3 N3 C14 C21 CONECT C21 3 C16 C22 C26 CONECT C22 3 C21 C23 H21 CONECT C23 3 C22 C24 H22 CONECT C24 3 C23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C21 C25 H25 CONECT C27 3 O5 C13 C14 CONECT N2 3 C11 C7 H3 CONECT C7 4 N2 C6 C8 H9 CONECT C6 3 C7 O1 N1 CONECT O1 1 C6 CONECT C8 4 C7 C9 H10 H11 CONECT C9 4 C8 C10 H12 H13 CONECT C10 3 C9 O4E O4 CONECT O4E 1 C10 CONECT O4 2 C10 H8 CONECT N1 3 C6 C2 H1 CONECT C2 4 N1 C1 C3 H2 CONECT C1 3 C2 O9 N9 CONECT O9 1 C1 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 3 C4 O8 O8E CONECT O8 1 C5 CONECT O8E 2 C5 H26 CONECT N9 3 C1 H14 H15 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H3 1 N2 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H8 1 O4 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H26 1 O8E CONECT H14 1 N9 CONECT H15 1 N9 END HET EEC 60 HETNAM EEC N-[3-(3-phenylisoxazol-5-yl)propanoyl]-L-alpha-glutamyl HETNAM 2 EEC -L-alpha-glutamyl-amide FORMUL EEC C22 H26 N4 O8 RESIDUE EED 51 CONECT C9 4 C10 C8 C11 H9 CONECT C10 3 C9 C1 C5 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C9 C7 C14 H8 CONECT C14 4 C8 C15 C13 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 O17 C13 H17 CONECT O17 2 C17 HO17 CONECT C13 4 C14 C17 C18 C12 CONECT C18 4 C13 H181 H182 H183 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C9 C12 C19 H11 CONECT C19 4 C11 O20 H191 H192 CONECT O20 2 C19 C21 CONECT C21 4 O20 H211 H212 H213 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO17 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET EED 51 HETNAM EED (9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHY HETNAM 2 EED L)ESTRA-1(10),2,4-TRIENE-3,17-DIOL FORMUL EED C20 H28 O3 RESIDUE EEE 14 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 H21 H22 H23 CONECT O1 1 C1 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET EEE 14 HETNAM EEE ETHYL ACETATE FORMUL EEE C4 H8 O2 RESIDUE EEF 64 CONECT C1 4 C2 C14 H1 H2 CONECT C2 3 C1 O2 N1 CONECT O2 1 C2 CONECT C14 4 C1 C18 H16 H17 CONECT C15 3 C16 C18 H18 CONECT C16 3 C15 C17 H19 CONECT C17 3 C16 C19 C30 CONECT C18 3 C14 C15 C31 CONECT C19 3 C17 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C27 H21 CONECT C22 3 C23 C27 H22 CONECT C23 3 C19 C22 H23 CONECT C27 3 C21 C22 H24 CONECT C30 3 C17 C31 H25 CONECT C31 3 C18 C30 H26 CONECT N1 3 C2 C3 H3 CONECT C3 4 N1 C9 C4 H5 CONECT C9 3 C3 O1 N2 CONECT O1 1 C9 CONECT C4 4 C3 C5 H8 H28 CONECT C5 4 C4 C8 H9 H29 CONECT C8 3 C5 O7 O6 CONECT O7 1 C8 CONECT O6 2 C8 H10 CONECT N2 3 C9 C10 H4 CONECT C10 4 N2 C13 C11 H11 CONECT C13 3 C10 O5 N3 CONECT O5 1 C13 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C11 C32 H14 H15 CONECT C32 3 C12 O34 O33 CONECT O34 1 C32 CONECT O33 2 C32 H27 CONECT N3 3 C13 H6 H7 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C27 CONECT H25 1 C30 CONECT H26 1 C31 CONECT H3 1 N1 CONECT H5 1 C3 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 O6 CONECT H4 1 N2 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H27 1 O33 CONECT H6 1 N3 CONECT H7 1 N3 CONECT H28 1 C4 CONECT H29 1 C5 END HET EEF 64 HETNAM EEF N-(3-biphenyl-4-ylpropanoyl)-L-alpha-glutamyl-L-alpha-g HETNAM 2 EEF lutamyl-amide FORMUL EEF C25 H29 N3 O7 RESIDUE EEG 71 CONECT O2 1 C11 CONECT S7 2 C18 C29 CONECT C11 3 O2 C12 N2 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C27 H13 H13A CONECT C14 3 C17 C27 H14 CONECT C15 3 C16 C28 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C14 C16 H17 CONECT C18 3 S7 C16 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C29 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C13 C14 C28 CONECT C28 3 C15 C27 H28 CONECT C29 3 S7 C20 H29 CONECT N2 3 C11 C7 HN2 CONECT C7 4 N2 C6 C8 H7 CONECT C6 3 C7 O1 N1 CONECT O1 1 C6 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C9 O4E O4 CONECT O4E 1 C10 CONECT O4 2 C10 H30 CONECT N1 3 C6 C2 HN1 CONECT C2 4 N1 C1 C3 H2 CONECT C1 3 C2 O9 N9 CONECT O9 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 O8E O8 CONECT O8E 1 C5 CONECT O8 2 C5 H31 CONECT N9 3 C1 HN9 HN9A CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H30 1 O4 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H31 1 O8 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET EEG 71 HETNAM EEG N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alph HETNAM 2 EEG a-glutamyl-L-alpha-glutamyl-amide FORMUL EEG C29 H31 N3 O7 S1 RESIDUE EEM 50 CONECT C2 3 N3 N1 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 CONECT C1' 4 C2' O4' N9 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' SE H5' H5'A CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HOXT CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB SE HG HGA CONECT SE 3 C5' CG CE CONECT CE 4 SE HE HEA HEB CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT O2' 2 C2' HO2' CONECT N9 3 C4 C1' C8 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN6 HN6A CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HO3' 1 O3' CONECT HO2' 1 O2' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET EEM 50 HETSYN EEM Se-ADENOSYLSELENOMETHIONINE HETNAM EEM [(3S)-3-amino-4-hydroxy-4-oxo-butyl]-[[(2S,3S,4R,5R)-5- HETNAM 2 EEM (6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-m HETNAM 3 EEM ethyl-selanium FORMUL EEM C15 H23 N6 O5 Se1 1+ RESIDUE EES 27 CONECT CL1 1 CAP CONECT CAP 3 CL1 CAR NAS CONECT CAR 3 CAP CAJ CAQ CONECT CAJ 3 CAR CAN HAJ CONECT CAN 3 CAJ OAC CAH CONECT OAC 2 CAN HOAC CONECT CAH 3 CAN CAI HAH CONECT CAI 3 CAH CAQ HAI CONECT CAQ 3 CAR CAI NAL CONECT NAL 2 CAQ NAS CONECT NAS 3 CAP NAL CAO CONECT CAO 3 NAS CAF CAG CONECT CAF 3 CAO CAD HAF CONECT CAD 3 CAF CAM HAD CONECT CAG 3 CAO CAE HAG CONECT CAE 3 CAG CAM HAE CONECT CAM 3 CAD CAE OAB CONECT OAB 2 CAM HOAB CONECT HAJ 1 CAJ CONECT HOAC 1 OAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HOAB 1 OAB END HET EES 27 HETNAM EES 3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL FORMUL EES C13 H9 Cl1 N2 O2 RESIDUE EEU 89 CONECT C1 2 C2 C21 CONECT C2 2 C1 C3 CONECT C3 4 C2 O1 C4 C10 CONECT O1 2 C3 H1 CONECT C4 4 C3 C5 H2 H3 CONECT C5 4 C4 C6 H4 H5 CONECT C6 4 C5 C7 C10 H6 CONECT C7 4 C6 C8 C14 H7 CONECT C8 4 C7 C9 H8 H9 CONECT C9 4 C8 C17 H10 H11 CONECT C10 4 C3 C6 C11 C12 CONECT C11 4 C10 H12 H13 H14 CONECT C12 4 C10 C13 H15 H16 CONECT C13 4 C12 C14 H17 H18 CONECT C14 4 C7 C13 C15 H19 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 C20 H20 CONECT C17 3 C9 C15 C18 CONECT C18 3 C17 C19 H21 CONECT C19 3 C18 O2 C20 CONECT O2 2 C19 H22 CONECT C20 3 C16 C19 H23 CONECT C21 3 C1 C22 C23 CONECT C22 3 C21 C24 H24 CONECT C23 3 C21 C25 H25 CONECT C24 3 C22 N1 C26 CONECT C25 3 C23 N1 C27 CONECT N1 2 C24 C25 CONECT C26 4 C24 N2 H26 H27 CONECT C27 4 C25 N3 H28 H29 CONECT N2 3 C26 C28 C29 CONECT N3 3 C27 C30 C31 CONECT O3 1 C32 CONECT O4 1 C33 CONECT O5 2 C34 H32 CONECT O6 2 C35 H33 CONECT C28 4 N2 C32 H34 H35 CONECT C29 4 N2 C33 H36 H37 CONECT C30 4 N3 C34 H38 H39 CONECT C31 4 N3 C35 H40 H41 CONECT C32 3 O3 C28 O7 CONECT C33 3 O4 C29 O8 CONECT C34 3 O5 C30 O9 CONECT C35 3 O6 C31 O10 CONECT O7 2 C32 H42 CONECT O8 2 C33 H43 CONECT O9 1 C34 CONECT O10 1 C35 CONECT H1 1 O1 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C16 CONECT H21 1 C18 CONECT H22 1 O2 CONECT H23 1 C20 CONECT H24 1 C22 CONECT H25 1 C23 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H32 1 O5 CONECT H33 1 O6 CONECT H34 1 C28 CONECT H35 1 C28 CONECT H36 1 C29 CONECT H37 1 C29 CONECT H38 1 C30 CONECT H39 1 C30 CONECT H40 1 C31 CONECT H41 1 C31 CONECT H42 1 O7 CONECT H43 1 O8 END HET EEU 89 HETNAM EEU ESTRADIOL-PYRIDINIUM TETRAACETIC ACID FORMUL EEU C35 H41 N3 O10 RESIDUE EF1 64 CONECT O23 1 C21 CONECT C21 3 O23 O22 C20 CONECT O22 2 C21 H1 CONECT C20 4 C21 C24 C17 H2 CONECT C24 4 C20 C25 H3 H4 CONECT C25 4 C24 C26 H5 H6 CONECT C26 4 C25 C27 H7 H8 CONECT C27 4 C26 C28 H9 H10 CONECT C28 4 C27 N29 H11 H12 CONECT N29 3 C28 H13 H15 CONECT C17 4 C20 P13 H16 H17 CONECT P13 4 C17 O18 O19 C12 CONECT O18 1 P13 CONECT O19 2 P13 H18 CONECT C12 4 P13 C14 N10 H19 CONECT C14 4 C12 C16 C15 H20 CONECT C16 4 C14 H21 H22 H23 CONECT C15 4 C14 H24 H25 H26 CONECT N10 3 C12 C9 H27 CONECT C9 3 N10 O11 C8 CONECT O11 1 C9 CONECT C8 4 C9 C7 H28 H29 CONECT C7 4 C8 C1 H30 H31 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H32 CONECT C2 3 C1 C3 H33 CONECT C3 3 C2 C4 H34 CONECT C4 3 C3 C5 H35 CONECT C5 3 C6 C4 H36 CONECT H1 1 O22 CONECT H2 1 C20 CONECT H3 1 C24 CONECT H4 1 C24 CONECT H5 1 C25 CONECT H6 1 C25 CONECT H7 1 C26 CONECT H8 1 C26 CONECT H9 1 C27 CONECT H10 1 C27 CONECT H11 1 C28 CONECT H12 1 C28 CONECT H13 1 N29 CONECT H15 1 N29 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 O19 CONECT H19 1 C12 CONECT H20 1 C14 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 N10 CONECT H28 1 C8 CONECT H29 1 C8 CONECT H30 1 C7 CONECT H31 1 C7 CONECT H32 1 C6 CONECT H33 1 C2 CONECT H34 1 C3 CONECT H35 1 C4 CONECT H36 1 C5 END HET EF1 64 HETSYN EF1 EF6265 HETNAM EF1 (2S)-7-amino-2-{[(R)-hydroxy{(1R)-2-methyl-1-[(3-phenyl HETNAM 2 EF1 propanoyl)amino]propyl}phosphoryl]methyl}heptanoic acid FORMUL EF1 C21 H35 N2 O5 P1 RESIDUE EF2 29 CONECT O01 1 C02 CONECT C02 3 O01 N03 C08 CONECT N03 3 C02 C04 H03 CONECT C04 3 N03 O05 C06 CONECT O05 1 C04 CONECT C06 4 C04 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C02 C07 N09 H08 CONECT N09 3 C08 C3 C4 CONECT C11 3 C12 C20 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C4 CONECT C14 3 C13 C19 C3 CONECT O16 1 C4 CONECT O18 1 C3 CONECT C19 3 C14 C20 H19 CONECT C20 3 C11 C19 H20 CONECT C3 3 N09 C14 O18 CONECT C4 3 N09 C13 O16 CONECT H03 1 N03 CONECT H08 1 C08 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H19 1 C19 END HET EF2 29 HETNAM EF2 S-Thalidomide FORMUL EF2 C13 H10 N2 O4 RESIDUE EF3 60 CONECT C1 3 C2 N5 C14 CONECT C2 3 C1 N3 C13 CONECT N3 3 C2 C4 C16 CONECT C4 3 N3 N5 H4 CONECT N5 2 C1 C4 CONECT C6 3 C7 C11 C22 CONECT C7 3 C6 C8 O17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C6 C10 H11 CONECT C12 3 C10 C13 N15 CONECT C13 3 C2 C12 H13 CONECT C14 3 C1 N15 C26 CONECT N15 2 C12 C14 CONECT C16 4 N3 H16 H16A H16B CONECT O17 2 C7 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 N21 H20 H20A CONECT N21 3 C20 C31 C32 CONECT C22 4 C6 F23 F24 F25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT C26 3 C14 N27 H26 CONECT N27 2 C26 HN27 CONECT C28 4 N29 C32 H28 H28A CONECT N29 3 C28 C30 C33 CONECT C30 4 N29 C31 H30 H30A CONECT C31 4 N21 C30 H31 H31A CONECT C32 4 N21 C28 H32 H32A CONECT C33 4 N29 H33 H33A H33B CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 END HET EF3 60 HETNAM EF3 (E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy HETNAM 2 EF3 ]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4 HETNAM 3 EF3 -yl)methanimine FORMUL EF3 C23 H27 F3 N6 O1 RESIDUE EFA 33 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAF CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' F5' H5' H5'A CONECT F5' 1 C5' CONECT CAA 2 CAF HAA CONECT CAF 2 C2 CAA CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAA 1 CAA END HET EFA 33 HETNAM EFA 5'-deoxy-2-ethynyl-5'-fluoroadenosine FORMUL EFA C12 H12 F1 N5 O3 RESIDUE EFC 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 H11 H12 CONECT C2 4 C1 F2 H21 H22 CONECT F2 1 C2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HXT 1 OXT END HET EFC 21 HETNAM EFC S,S-(2-FLUOROETHYL)THIOCYSTEINE FORMUL EFC C5 H10 F1 N1 O2 S2 RESIDUE EFE 36 CONECT C1 3 O1 C2 C6 CONECT N1 3 FE3 C12 C14 CONECT O1 2 C1 FE3 CONECT S1 2 C12 C13 CONECT C2 3 C1 C3 H2 CONECT N2 4 FE3 C15 C17 C18 CONECT S2 2 C15 C16 CONECT C3 3 C2 C4 H3 CONECT FE3 4 N1 O1 N2 O21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C12 CONECT C12 3 N1 S1 C6 CONECT C13 4 S1 C14 H13 H13A CONECT C14 4 N1 C13 C15 H14 CONECT C15 4 N2 S2 C14 H15 CONECT C16 4 S2 C17 H16 H16A CONECT C17 4 N2 C16 C19 H17 CONECT C18 4 N2 H18 H18A H18B CONECT C19 3 C17 O20 O21 CONECT O20 1 C19 CONECT O21 2 FE3 C19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET EFE 36 HETNAM EFE ENANTIO-PYOCHELIN FE(III) FORMUL EFE C14 H14 Fe1 N2 O3 S2 2+ RESIDUE EFG 39 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 2 C2 C10 CONECT C10 3 N2 C9 H9 CONECT C9 3 C10 N3 H10 CONECT N3 3 C2 C9 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' F C3' H2' CONECT F 1 C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT H1 1 N1 CONECT H9 1 C10 CONECT H10 1 C9 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 END HET EFG 39 HETSYN EFG 2'-F-N2,3-etheno-2'-deoxyarabinoguanosine HETNAM EFG 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos HETNAM 2 EFG yl)-1H-imidazo[2,1-b]purin-4(5H)-one FORMUL EFG C12 H13 F1 N5 O7 P1 RESIDUE EFO 130 CONECT C1A 4 C10 H1 H2 H3 CONECT C10 4 C1A C11 C8 H4 CONECT C11 4 C10 C12 O37 H5 CONECT C12 4 C11 C1B C13 H6 CONECT C1B 4 C12 H7 H8 H9 CONECT O37 2 C11 C36 CONECT C36 3 O37 O36 C35 CONECT O36 1 C36 CONECT C35 3 C36 C34 H10 CONECT C34 3 C35 C33 H11 CONECT C33 4 C34 C3B C32 H12 CONECT C3B 4 C33 H13 H14 H15 CONECT C32 4 C33 O32 C31 H16 CONECT O32 2 C32 H17 CONECT C31 4 C32 C3A C30 H18 CONECT C3A 4 C31 H19 H20 H21 CONECT C30 3 C31 O30 C29 CONECT O30 1 C30 CONECT C29 4 C30 C2D C28 H22 CONECT C2D 4 C29 H23 H24 H25 CONECT C28 4 C29 O28 C27 H26 CONECT O28 2 C28 H27 CONECT C27 4 C28 C2C C26 H28 CONECT C2C 4 C27 H29 H30 H31 CONECT C26 3 C27 O26 C25 CONECT O26 1 C26 CONECT C25 4 C26 C2B O25 C24 CONECT C2B 4 C25 H32 H33 H34 CONECT O25 2 C25 H35 CONECT C24 4 C25 O24 C23 H36 CONECT O24 2 C24 H37 CONECT C23 4 C24 C2A C22 H38 CONECT C2A 4 C23 H39 H40 H41 CONECT C22 4 C23 C21 H42 H43 CONECT C21 3 C22 C20 H44 CONECT C20 3 C21 C19 H45 CONECT C19 3 C20 C18 H46 CONECT C18 3 C19 C17 H47 CONECT C17 4 C18 C1C C16 H48 CONECT C1C 4 C17 C1D H49 H50 CONECT C1D 4 C1C H51 H52 H53 CONECT C16 4 C17 C15 H54 H55 CONECT C15 4 C16 C13 H56 H57 CONECT C13 4 C12 C15 O14 H58 CONECT O14 2 C13 C8 CONECT C8 4 C10 O14 O9 C7 CONECT O9 2 C8 C4 CONECT C7 4 C8 C6 H59 H60 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C51 C4 H63 CONECT C51 4 C5 H64 H65 H66 CONECT C4 4 O9 C5 C3 H67 CONECT C3 4 C4 C2 H68 H69 CONECT C2 4 C3 C1 O2 H70 CONECT C1 4 C2 H71 H72 H73 CONECT O2 2 C2 H74 CONECT H1 1 C1A CONECT H2 1 C1A CONECT H3 1 C1A CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C1B CONECT H8 1 C1B CONECT H9 1 C1B CONECT H10 1 C35 CONECT H11 1 C34 CONECT H12 1 C33 CONECT H13 1 C3B CONECT H14 1 C3B CONECT H15 1 C3B CONECT H16 1 C32 CONECT H17 1 O32 CONECT H18 1 C31 CONECT H19 1 C3A CONECT H20 1 C3A CONECT H21 1 C3A CONECT H22 1 C29 CONECT H23 1 C2D CONECT H24 1 C2D CONECT H25 1 C2D CONECT H26 1 C28 CONECT H27 1 O28 CONECT H28 1 C27 CONECT H29 1 C2C CONECT H30 1 C2C CONECT H31 1 C2C CONECT H32 1 C2B CONECT H33 1 C2B CONECT H34 1 C2B CONECT H35 1 O25 CONECT H36 1 C24 CONECT H37 1 O24 CONECT H38 1 C23 CONECT H39 1 C2A CONECT H40 1 C2A CONECT H41 1 C2A CONECT H42 1 C22 CONECT H43 1 C22 CONECT H44 1 C21 CONECT H45 1 C20 CONECT H46 1 C19 CONECT H47 1 C18 CONECT H48 1 C17 CONECT H49 1 C1C CONECT H50 1 C1C CONECT H51 1 C1D CONECT H52 1 C1D CONECT H53 1 C1D CONECT H54 1 C16 CONECT H55 1 C16 CONECT H56 1 C15 CONECT H57 1 C15 CONECT H58 1 C13 CONECT H59 1 C7 CONECT H60 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C5 CONECT H64 1 C51 CONECT H65 1 C51 CONECT H66 1 C51 CONECT H67 1 C4 CONECT H68 1 C3 CONECT H69 1 C3 CONECT H70 1 C2 CONECT H71 1 C1 CONECT H72 1 C1 CONECT H73 1 C1 CONECT H74 1 O2 END HET EFO 130 HETSYN EFO (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E HETSYN 2 EFO ,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy- HETSYN 3 EFO 6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nona HETSYN 4 EFO methyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-diox HETSYN 5 EFO abicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3, HETSYN 6 EFO 9,13-trione HETNAM EFO Oligomycin A FORMUL EFO C45 H74 O11 RESIDUE EFP 47 CONECT C1 4 N3 C32 C45 H1 CONECT N3 3 C1 C4 C30 CONECT C4 3 N3 C6 H4 CONECT C6 3 C4 N7 N29 CONECT N7 3 C6 C9 HN7 CONECT C9 3 N7 C10 O28 CONECT C10 4 C9 C13 H10 H10A CONECT C13 3 C10 C14 C26 CONECT C14 3 C13 C16 H14 CONECT C16 3 C14 C18 H16 CONECT C18 3 C16 O19 C24 CONECT O19 2 C18 C20 CONECT C20 4 O19 H20 H20A H20B CONECT C24 3 C18 C26 H24 CONECT C26 3 C13 C24 H26 CONECT O28 1 C9 CONECT N29 2 C6 C30 CONECT C30 3 N3 N29 H30 CONECT C32 4 C1 C35 H32 H32A CONECT C35 4 C32 N37 C45 H35 CONECT N37 3 C35 C39 HN37 CONECT C39 3 N37 C40 O44 CONECT C40 4 C39 H40 H40A H40B CONECT O44 1 C39 CONECT C45 4 C1 C35 H45 H45A CONECT H1 1 C1 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 C35 CONECT HN37 1 N37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H45 1 C45 CONECT H45A 1 C45 END HET EFP 47 HETNAM EFP N-{1-[cis-3-(acetylamino)cyclobutyl]-1H-imidazol-4-yl}- HETNAM 2 EFP 2-(4-methoxyphenyl)acetamide FORMUL EFP C18 H22 N4 O3 RESIDUE EFQ 41 CONECT C1 4 N1 C4 C5 H1 CONECT N1 3 C1 C2 C3 CONECT O1 2 C7 HO1 CONECT C2 3 N1 C6 H2 CONECT N2 2 C3 C6 CONECT O2 1 C8 CONECT C3 3 N1 N2 H3 CONECT N3 3 C6 C8 HN3 CONECT O3 2 C15 C16 CONECT C4 4 C1 C7 H4 H4A CONECT C5 4 C1 C7 H5 H5A CONECT C6 3 C2 N2 N3 CONECT C7 4 O1 C4 C5 H7 CONECT C8 3 O2 N3 C9 CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 O3 C13 C14 CONECT C16 4 O3 H16 H16A H16B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET EFQ 41 HETNAM EFQ N-[1-(cis-3-hydroxycyclobutyl)-1H-imidazol-4-yl]-2-(4-m HETNAM 2 EFQ ethoxyphenyl)acetamide FORMUL EFQ C16 H19 N3 O3 RESIDUE EFS 14 CONECT C12 4 C11 H121 H122 H123 CONECT C11 4 C12 O2 H111 H112 CONECT O2 2 C11 P CONECT P 4 O2 O4 O1 O3 CONECT O4 2 P HO4 CONECT O1 2 P HO1 CONECT O3 1 P CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO4 1 O4 CONECT HO1 1 O1 END HET EFS 14 HETNAM EFS ETHYL DIHYDROGEN PHOSPHATE FORMUL EFS C2 H7 O4 P1 RESIDUE EFT 39 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 O14 CONECT C3 3 C2 C9 H2 CONECT C4 3 C1 C8 H3 CONECT N5 3 N6 C9 H4 CONECT N6 2 N5 C7 CONECT C7 3 N6 C8 C10 CONECT C8 3 C4 C7 C9 CONECT C9 3 C3 N5 C8 CONECT C10 4 C7 C11 C12 H5 CONECT C11 4 C10 C15 H6 H7 CONECT C12 2 C10 N13 CONECT N13 1 C12 CONECT O14 2 C2 H8 CONECT C15 4 C11 C16 C20 H9 CONECT C16 4 C15 C17 H10 H11 CONECT C17 4 C16 C18 H12 H13 CONECT C18 4 C17 C19 H14 H15 CONECT C19 4 C18 C20 H16 H17 CONECT C20 4 C15 C19 H18 H19 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 N5 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 O14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C20 END HET EFT 39 HETNAM EFT (2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanen HETNAM 2 EFT itrile FORMUL EFT C16 H19 N3 O1 RESIDUE EFU 52 CONECT C1 3 C2 C4 C6 CONECT C2 3 C1 C3 O5 CONECT C3 3 C2 C10 H1 CONECT C4 3 C1 C9 H2 CONECT O5 2 C2 H3 CONECT C6 3 C1 N7 O8 CONECT N7 3 C6 C21 C22 CONECT O8 1 C6 CONECT C9 3 C4 C10 C13 CONECT C10 3 C3 C9 N11 CONECT N11 3 C10 N12 H4 CONECT N12 2 N11 C13 CONECT C13 3 C9 N12 C14 CONECT C14 4 C13 C15 H5 H6 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C19 H7 CONECT C17 3 C18 C19 H8 CONECT C18 3 C17 C20 C29 CONECT C19 3 C16 C17 H9 CONECT C20 3 C15 C18 H10 CONECT C21 4 N7 H11 H12 H13 CONECT C22 4 N7 C23 H14 H15 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C27 H16 CONECT C25 3 C26 C27 H17 CONECT C26 3 C25 C28 H18 CONECT C27 3 C24 C25 H19 CONECT C28 3 C23 C26 H20 CONECT C29 4 C18 H21 H22 H23 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 O5 CONECT H4 1 N11 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C27 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C29 END HET EFU 52 HETNAM EFU N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indaz HETNAM 2 EFU ole-5-carboxamide FORMUL EFU C24 H23 N3 O2 RESIDUE EFZ 30 CONECT CL 1 C4 CONECT F1 1 C13 CONECT F2 1 C13 CONECT F3 1 C13 CONECT O1 1 C14 CONECT O2 2 C7 C14 CONECT N 3 C1 C14 HN CONECT C1 3 N C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 CL C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 O2 C6 C8 C13 CONECT C8 2 C7 C9 CONECT C9 2 C8 C10 CONECT C10 4 C9 C11 C12 H101 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C10 C11 H121 H122 CONECT C13 4 F1 F2 F3 C7 CONECT C14 3 O1 O2 N CONECT HN 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET EFZ 30 HETSYN EFZ DMP-266; Efavirenz HETNAM EFZ (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4 HETNAM 2 EFZ -DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE FORMUL EFZ C14 H9 Cl1 F3 N1 O2 RESIDUE EG1 50 CONECT S 4 O1 O2 N1 C4 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 O4 H91 H92 CONECT O4 2 C9 C10 CONECT C10 4 O4 C11 H101 H102 CONECT C11 4 C10 O5 H111 H112 CONECT O5 2 C11 C12 CONECT C12 4 O5 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 HN3 CONECT C14 3 N3 O6 C15 CONECT O6 1 C14 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 HN41 HN42 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET EG1 50 HETNAM EG1 AMINOMETHYLENECARBONYLAMINODI(ETHYLOXY)ETHYLAMINOCARBON HETNAM 2 EG1 YLBENZENESULFONAMIDE FORMUL EG1 C15 H24 N4 O6 S1 RESIDUE EG2 43 CONECT S 4 O1 O2 N1 C4 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 O4 H91 H92 CONECT O4 2 C9 C10 CONECT C10 4 O4 C11 H101 H102 CONECT C11 4 C10 O5 H111 H112 CONECT O5 2 C11 C12 CONECT C12 4 O5 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 HN31 HN32 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET EG2 43 HETNAM EG2 AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE FORMUL EG2 C13 H21 N3 O5 S1 RESIDUE EG3 63 CONECT S 4 O1 O2 N1 C4 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 O4 H91 H92 CONECT O4 2 C9 C10 CONECT C10 4 O4 C11 H101 H102 CONECT C11 4 C10 O5 H111 H112 CONECT O5 2 C11 C12 CONECT C12 4 O5 C13 H121 H122 CONECT C13 4 C12 N3 H131 H132 CONECT N3 3 C13 C14 HN3 CONECT C14 3 N3 O6 C15 CONECT O6 1 C14 CONECT C15 4 C14 N4 C16 H15 CONECT N4 3 C15 HN41 HN42 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN3 1 N3 CONECT H15 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET EG3 63 HETNAM EG3 PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAM HETNAM 2 EG3 INOCARBONYLBENZENESULFONAMIDE FORMUL EG3 C22 H30 N4 O6 S1 RESIDUE EG6 38 CONECT O01 1 C02 CONECT C02 3 O01 N03 C10 CONECT N03 3 C02 C04 H12 CONECT C04 4 N03 C05 H1 C1 CONECT C05 4 C04 O06 H2 H3 CONECT O06 2 C05 H4 CONECT C10 3 C02 C11 S25 CONECT C11 3 C10 C12 N13 CONECT C12 4 C11 H5 H6 H7 CONECT N13 2 C11 C14 CONECT C14 3 N13 C15 S25 CONECT C15 3 C14 C16 C24 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 C23 CONECT C19 4 C18 F20 F21 F22 CONECT F20 1 C19 CONECT F21 1 C19 CONECT F22 1 C19 CONECT C23 3 C18 C24 H10 CONECT C24 3 C15 C23 H11 CONECT S25 2 C10 C14 CONECT H1 1 C04 CONECT H2 1 C05 CONECT H3 1 C05 CONECT H4 1 O06 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C23 CONECT H11 1 C24 CONECT C1 3 C04 O2 O1 CONECT O2 2 C1 H13 CONECT O1 1 C1 CONECT H12 1 N03 CONECT H13 1 O2 END HET EG6 38 HETNAM EG6 N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol- HETNAM 2 EG6 5-yl}carbonyl)-L-serine FORMUL EG6 C15 H13 F3 N2 O4 S1 RESIDUE EG8 43 CONECT N01 2 C02 C05 CONECT C02 3 N01 N03 H02 CONECT N03 3 C02 C04 C12 CONECT C04 3 N03 C05 H04 CONECT C05 3 N01 C04 H05 CONECT N1' 2 C2' C6' CONECT N11 2 C12 C16 CONECT C12 3 N03 N11 N13 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 C17 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C20 HN19 CONECT C2' 3 N1' C3' H2' CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C3' H22 H22A CONECT C3' 3 C2' C22 C4' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 N1' C5' H6' CONECT H02 1 C02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN19 1 N19 CONECT H2' 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET EG8 43 HETNAM EG8 N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyri HETNAM 2 EG8 din-3-yl)propan-1-amine FORMUL EG8 C17 H20 N6 RESIDUE EGA 30 CONECT C2 4 C3 C1 O2 H1 CONECT C3 4 C2 C4 O3 H2 CONECT C4 4 C3 C5 O4 H3 CONECT O5 2 C1 C5 CONECT C7 4 C8 O1 H4 H5 CONECT C8 4 C7 H6 H7 H8 CONECT C1 4 C2 O5 O1 H9 CONECT C5 4 C4 O5 C6 H10 CONECT C6 4 C5 O6 H11 H12 CONECT O1 2 C7 C1 CONECT O2 2 C2 H13 CONECT O3 2 C3 H14 CONECT O4 2 C4 H15 CONECT O6 2 C6 H16 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C1 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 O2 CONECT H14 1 O3 CONECT H15 1 O4 CONECT H16 1 O6 END HET EGA 30 HETNAM EGA ethyl beta-D-galactopyranoside FORMUL EGA C8 H16 O6 RESIDUE EGB 39 CONECT OAD 2 CAR HAD CONECT CAR 3 OAD CAI CAG CONECT CAI 3 CAR CAS HAI CONECT CAG 3 CAR CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAS HAH CONECT CAS 3 CAI CAH CAT CONECT CAT 4 CAS CAQ NAM HAT CONECT CAQ 3 CAT CAN CAP CONECT CAN 3 CAQ OAC CAJ CONECT OAC 1 CAN CONECT CAJ 4 CAN CAU HAJ1 HAJ2 CONECT CAU 4 CAJ CAA CAB CAK CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAB 4 CAU HAB1 HAB2 HAB3 CONECT CAK 4 CAU CAP HAK1 HAK2 CONECT CAP 3 CAQ CAK NAL CONECT NAL 3 CAP CAO HAL CONECT CAO 3 NAL SAE NAM CONECT SAE 1 CAO CONECT NAM 3 CAT CAO HAM CONECT HAD 1 OAD CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAT 1 CAT CONECT HAM 1 NAM CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL 1 NAL END HET EGB 39 HETNAM EGB (4S)-4-(3-HYDROXYPHENYL)-7,7-DIMETHYL-2-THIOXO-2,3,4,6, HETNAM 2 EGB 7,8-HEXAHYDROQUINAZOLIN-5(1H)-ONE FORMUL EGB C16 H18 N2 O2 S1 RESIDUE EGC 100 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O4 H31A H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT C14 4 C15 O13 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT C17 4 C18 O16 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT C20 4 C21 O19 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT C23 4 C24 O22 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT C26 4 C27 O25 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT C29 3 C30 C34 O28 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C35 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 4 C32 C36 C37 C38 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 4 C35 C39 H381 H382 CONECT C39 4 C38 C40 C41 C42 CONECT C40 4 C39 H401 H402 H403 CONECT C41 4 C39 H411 H412 H413 CONECT C42 4 C39 H421 H422 H423 CONECT O13 2 C12 C14 CONECT O16 2 C15 C17 CONECT O19 2 C18 C20 CONECT O22 2 C21 C23 CONECT O25 2 C24 C26 CONECT O28 2 C27 C29 CONECT H1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET EGC 100 HETSYN EGC TRITON X-100 HETNAM EGC 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL HETNAM 2 EGC )-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHO HETNAM 3 EGC XY]-ETHOXY}-ETHOXY)-ETHANOL FORMUL EGC C32 H58 O10 RESIDUE EGD 15 CONECT CG 4 CD HG1 HG2 HG3 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET EGD 15 HETNAM EGD N-ETHYLGUANIDINE FORMUL EGD C3 H9 N3 RESIDUE EGG 51 CONECT O1 2 C2 C10 CONECT C2 4 O1 C3 C11 H2 CONECT C3 4 C2 C4 O17 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 O18 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 O19 CONECT C9 3 C8 C10 H9 CONECT C10 3 O1 C5 C9 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O20 CONECT C14 3 C13 C15 O21 CONECT C15 3 C14 C16 O22 CONECT C16 3 C11 C15 H16 CONECT O17 2 C3 C18 CONECT C18 3 O17 C19 O23 CONECT O18 2 C6 HO18 CONECT C19 3 C18 C20 C24 CONECT O19 2 C8 HO19 CONECT C20 3 C19 C21 H20 CONECT O20 2 C13 HO20 CONECT C21 3 C20 C22 O24 CONECT O21 2 C14 HO21 CONECT C22 3 C21 C23 O25 CONECT O22 2 C15 HO22 CONECT C23 3 C22 C24 O26 CONECT O23 1 C18 CONECT C24 3 C19 C23 H24 CONECT O24 2 C21 HO24 CONECT O25 2 C22 HO25 CONECT O26 2 C23 HO26 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT HO18 1 O18 CONECT HO19 1 O19 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT HO25 1 O25 CONECT HO26 1 O26 END HET EGG 51 HETSYN EGG epigallocatechin 3-gallate HETNAM EGG (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-di HETNAM 2 EGG hydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate FORMUL EGG C22 H18 O11 RESIDUE EGL 10 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET EGL 10 HETNAM EGL ETHYLENE GLYCOL FORMUL EGL C2 H6 O2 RESIDUE EGM 21 CONECT O2 1 C7 CONECT C7 3 O2 O1 C5 CONECT O1 2 C7 H1 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H2 CONECT C1 3 C6 C2 H3 CONECT C2 3 C1 C8 C3 CONECT C8 4 C2 C9 H4 H5 CONECT C9 4 C8 H6 H7 H8 CONECT C3 3 C2 C4 H9 CONECT C4 3 C5 C3 H10 CONECT H1 1 O1 CONECT H2 1 C6 CONECT H3 1 C1 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C3 CONECT H10 1 C4 END HET EGM 21 HETNAM EGM 4-ethylbenzoic acid FORMUL EGM C9 H10 O2 RESIDUE EGR 24 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 O03 H4 H5 CONECT O03 2 C02 C04 CONECT C04 3 O03 O05 C06 CONECT O05 1 C04 CONECT C06 3 C04 C07 C14 CONECT C07 3 C06 C08 H6 CONECT C08 3 C07 O09 C10 CONECT O09 2 C08 H7 CONECT C10 3 C08 O11 C12 CONECT O11 2 C10 H8 CONECT C12 3 C10 O13 C14 CONECT O13 2 C12 H9 CONECT C14 3 C06 C12 H10 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C07 CONECT H7 1 O09 CONECT H8 1 O11 CONECT H9 1 O13 CONECT H10 1 C14 END HET EGR 24 HETSYN EGR ethyl gallate HETNAM EGR ethyl 3,4,5-trihydroxybenzoate FORMUL EGR C9 H10 O5 RESIDUE EGT 36 CONECT O1 2 C2 C10 CONECT C2 4 O1 C3 C11 HC2 CONECT C3 4 C2 C4 O17 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 O18 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 O19 CONECT C9 3 C8 C10 HC9 CONECT C10 3 O1 C5 C9 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O20 CONECT C14 3 C13 C15 O21 CONECT C15 3 C14 C16 O22 CONECT C16 3 C11 C15 H16 CONECT O17 2 C3 H17 CONECT O18 2 C6 H18 CONECT O19 2 C8 H19 CONECT O20 2 C13 H20 CONECT O21 2 C14 H21 CONECT O22 2 C15 H22 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H18 1 O18 CONECT H19 1 O19 CONECT H20 1 O20 CONECT H21 1 O21 CONECT H22 1 O22 END HET EGT 36 HETSYN EGT EPIGALLOCATECHIN HETNAM EGT 2-(3,4,5-TRIHYDROXY-PHENYL)-CHROMAN-3,5,7-TRIOL FORMUL EGT C15 H14 O7 RESIDUE EH5 110 CONECT CA 4 CB N2 C1 HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ HE11 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 HZ1 CONECT N2 3 CA C5 HN21 CONECT C1 4 CA CB1 O1 H11 CONECT CB1 4 C1 N1 HB11 HB12 CONECT N1 3 CB1 C3 C2 CONECT O1 2 C1 HO11 CONECT C3 4 N1 C4 H31 H32 CONECT C4 4 C3 C27 H41 H42 CONECT C2 3 N1 C6 O2 CONECT C6 4 C2 C7 H61 H62 CONECT O2 1 C2 CONECT C7 4 C6 N3 H71 H72 CONECT C5 3 N2 O3 C20 CONECT O3 1 C5 CONECT C10 3 C22 C26 H101 CONECT C22 3 C10 C14 H221 CONECT C14 3 C22 C18 C30 CONECT C18 3 C14 C32 C9 CONECT C32 3 C18 C26 H321 CONECT C26 3 C10 C32 H261 CONECT C30 3 C14 N3 O4 CONECT N3 3 C7 C30 C9 CONECT C9 3 C18 N3 O7 CONECT O7 1 C9 CONECT O4 1 C30 CONECT C11 4 C23 C27 H111 H112 CONECT C23 4 C11 C15 H231 H232 CONECT C15 4 C23 C19 O5 H151 CONECT C19 4 C15 C33 O8 H191 CONECT C33 4 C19 C27 H331 H332 CONECT C27 4 C4 C11 C33 H271 CONECT O5 2 C15 C8 CONECT C8 4 O5 O8 H81 H82 CONECT O8 2 C19 C8 CONECT C12 3 C24 C28 O10 CONECT C24 3 C12 C16 O9 CONECT C16 3 C24 C20 H161 CONECT C20 3 C5 C16 C34 CONECT C34 3 C20 C28 H341 CONECT C28 3 C12 C34 O6 CONECT O10 2 C12 C36 CONECT O9 2 C24 C37 CONECT O6 2 C28 C31 CONECT C31 4 O6 H311 H312 H313 CONECT C37 4 O9 H371 H372 H373 CONECT C36 4 O10 C21 H361 H362 CONECT C13 3 C25 C29 H131 CONECT C25 3 C13 C17 H251 CONECT C17 3 C25 C21 H171 CONECT C21 3 C36 C17 C35 CONECT C35 3 C21 C29 H351 CONECT C29 3 C13 C35 H291 CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE2 CONECT HZ1 1 CZ CONECT HN21 1 N2 CONECT H11 1 C1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HO11 1 O1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H221 1 C22 CONECT H321 1 C32 CONECT H261 1 C26 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H151 1 C15 CONECT H191 1 C19 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H271 1 C27 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H161 1 C16 CONECT H341 1 C34 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H131 1 C13 CONECT H251 1 C25 CONECT H171 1 C17 CONECT H351 1 C35 CONECT H291 1 C29 END HET EH5 110 HETNAM EH5 N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL) HETNAM 2 EH5 -PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL] HETNAM 3 EH5 -AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BEN HETNAM 4 EH5 ZAMIDE FORMUL EH5 C46 H51 N3 O10 RESIDUE EH9 43 CONECT C1 3 C2 N6 N24 CONECT C2 3 C1 C3 N15 CONECT C3 3 C2 N4 N13 CONECT C5 3 N4 N6 H5 CONECT C14 3 N13 N15 H14 CONECT N4 2 C3 C5 CONECT N6 2 C1 C5 CONECT N13 3 C3 C14 C20 CONECT N15 2 C2 C14 CONECT C20 4 N13 C21 C36 H20 CONECT C21 4 C20 C26 H211 H212 CONECT N24 3 C1 H241 H242 CONECT C26 4 C21 C28 H261 H262 CONECT C28 4 C26 C30 H281 H282 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C34 H311 H312 CONECT C34 4 C31 H341 H342 H343 CONECT C36 4 C20 O38 C40 H36 CONECT O38 2 C36 HO38 CONECT C40 4 C36 H401 H402 H403 CONECT H5 1 C5 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H36 1 C36 CONECT HO38 1 O38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET EH9 43 HETSYN EH9 Erythro-9-[3-(2-hydroxynonyl)] adenine, EHNA HETNAM EH9 (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol FORMUL EH9 C14 H23 N5 O1 RESIDUE EHA 70 CONECT CAN 3 CAO CAL HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAL HAR CONECT CAL 3 CAN CAR CAK CONECT CAK 3 CAL OAM CAH CONECT OAM 1 CAK CONECT CAH 3 CAK CAG CAI CONECT CAG 3 CAH CAC HAG CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAD HAJ CONECT CAD 3 CAJ CAE CAC CONECT CAE 3 CAD CBK CAF CONECT CBK 4 CAE CBL HBK1 HBK2 CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL HBM1 HBM2 HBM3 CONECT CAC 3 CAG CAD CAB CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAE CAA OBJ CONECT OBJ 2 CAF CBI CONECT CBI 4 OBJ CBH HBI1 HBI2 CONECT CBH 4 CBI CBG HBH1 HBH2 CONECT CBG 4 CBH OBF HBG1 HBG2 CONECT OBF 2 CBG CAS CONECT CAS 3 OBF CAX CAT CONECT CAX 3 CAS CAW HAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW N CONECT CAW 3 CAX CAV CBA CONECT CBA 3 CAW CAZ HBA CONECT CAZ 3 CBA N HAZ CONECT N 3 CAV CAZ CA CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBM3 1 CBM CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HAX 1 CAX CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO 1 O END HET EHA 70 HETSYN EHA 2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]I HETSYN 2 EHA NDOL-1-YL}ETHANOIC ACID HETNAM EHA (5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}-1H-I HETNAM 2 EHA NDOL-1-YL)ACETIC ACID FORMUL EHA C33 H31 N1 O5 RESIDUE EHB 29 CONECT N 3 C3 C7 C11 CONECT O 1 C9 CONECT S 2 C4 C7 CONECT C1 3 C2 C6 O13 CONECT C2 3 C1 C3 H2 CONECT C3 3 N C2 C4 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N S C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 O C8 C10 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 N C12 H11 H11A CONECT C12 4 C11 H12 H12A H12B CONECT O13 2 C1 HO13 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HO13 1 O13 END HET EHB 29 HETNAM EHB (1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3H)-yliden HETNAM 2 EHB e)propan-2-one FORMUL EHB C12 H13 N1 O2 S1 RESIDUE EHD 42 CONECT O18 1 C14 CONECT C14 3 O18 C15 N12 CONECT C15 3 C14 C19 C16 CONECT C19 4 C15 O22 H191 H192 CONECT O22 2 C19 C20 CONECT C20 3 O22 O23 C21 CONECT O23 1 C20 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C13 H17 CONECT C21 4 C20 C16 O24 C25 CONECT O24 2 C21 H24 CONECT C25 4 C21 C31 H251 H252 CONECT C31 4 C25 H311 H312 H313 CONECT N12 3 C14 C11 C13 CONECT C11 4 N12 C8 H111 H112 CONECT C8 3 C11 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 N10 C4 CONECT N10 2 C5 C9 CONECT C9 3 C8 N10 C13 CONECT C13 3 C17 N12 C9 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H17 1 C17 CONECT H24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 END HET EHD 42 HETSYN EHD CAMPTOTHECIN HETNAM EHD 4-ETHYL-4-HYDROXY-1,12-DIHYDRO-4H-2-OXA-6,12A-DIAZA-DIB HETNAM 2 EHD ENZO[B,H]FLUORENE-3,13-DIONE FORMUL EHD C20 H16 N2 O4 RESIDUE EHF 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H4 CONECT N7 2 C4 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 C10 C13 CONECT C10 3 C5 C9 H5 CONECT C11 3 C8 N12 C14 CONECT N12 3 C11 C13 C17 CONECT C13 4 C9 N12 H6 H8 CONECT C14 3 C11 C15 H7 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 C19 CONECT C17 3 N12 C16 O18 CONECT O18 1 C17 CONECT C19 4 C16 O27 H9 H10 CONECT C20 4 C15 C21 O24 C25 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 H11 CONECT O23 1 C21 CONECT O24 2 C20 H12 CONECT C25 4 C20 C26 H13 H14 CONECT C26 4 C25 H15 H16 H17 CONECT O27 2 C19 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 O22 CONECT H12 1 O24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 O27 CONECT H8 1 C13 END HET EHF 45 HETSYN EHF Camptothecin, open form HETNAM EHF (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-9,11-dihydroi HETNAM 2 EHF ndolizino[1,2-b]quinolin-7-yl]butanoic acid FORMUL EHF C20 H18 N2 O5 RESIDUE EHG 44 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT C6 3 C5 N1 O6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C4 C2 CONECT O6 2 C6 C1X CONECT C1X 4 O6 C2X H1X1 H1X2 CONECT C2X 4 C1X OX H2X2 H2X1 CONECT OX 2 C2X HOX CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1X1 1 C1X CONECT H1X2 1 C1X CONECT H2X2 1 C2X CONECT H2X1 1 C2X CONECT HOX 1 OX CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET EHG 44 HETNAM EHG 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 EHG -6-(2-hydroxyethoxy)-9H-purin-2-amine FORMUL EHG C12 H18 N5 O8 P1 RESIDUE EHM 19 CONECT O4 2 C4 HO4 CONECT C4 4 O4 C3 H41 H42 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 3 C2 O1 N CONECT O1 1 C1 CONECT N 3 C1 ON HN CONECT ON 2 N HON CONECT HO4 1 O4 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN 1 N CONECT HON 1 ON END HET EHM 19 HETSYN EHM D-ERYTHRONOHYDROXAMATE HETNAM EHM (2R,3R)-N,2,3,4-TETRAHYDROXYBUTANAMIDE FORMUL EHM C4 H9 N1 O5 RESIDUE EHN 8 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 H4 H5 H6 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 END HET EHN 8 HETNAM EHN ETHANE FORMUL EHN C2 H6 RESIDUE EHP 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ OH CONECT CZ 3 CE1 CE2 HZ CONECT OH 2 CE2 HOH CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HOH 1 OH END HET EHP 24 HETNAM EHP 3-HYDROXYPHENYLALANINE FORMUL EHP C9 H11 N1 O3 RESIDUE EI1 33 CONECT CAA 4 CAK HAA1 HAA2 HAA3 CONECT CAK 4 CAA CAP HAK1 HAK2 CONECT CAP 3 CAK CAR NAS CONECT CAR 3 CAP CAJ CAQ CONECT CAJ 3 CAR CAN HAJ CONECT CAN 3 CAJ OAC CAH CONECT OAC 2 CAN HOAC CONECT CAH 3 CAN CAI HAH CONECT CAI 3 CAH CAQ HAI CONECT CAQ 3 CAR CAI NAL CONECT NAL 2 CAQ NAS CONECT NAS 3 CAP NAL CAO CONECT CAO 3 NAS CAF CAG CONECT CAF 3 CAO CAD HAF CONECT CAD 3 CAF CAM HAD CONECT CAM 3 CAD OAB CAE CONECT OAB 2 CAM HOAB CONECT CAE 3 CAM CAG HAE CONECT CAG 3 CAO CAE HAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ 1 CAJ CONECT HOAC 1 OAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAG 1 CAG END HET EI1 33 HETNAM EI1 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL FORMUL EI1 C15 H14 N2 O2 RESIDUE EIC 52 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H1O1 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H1O1 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO2 1 O2 END HET EIC 52 HETSYN EIC 9,12-LINOLEIC ACID HETNAM EIC LINOLEIC ACID FORMUL EIC C18 H32 O2 RESIDUE EIM 78 CONECT C1 4 C2 C6 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C10 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C1 C5 C9 C20 CONECT C7 4 C5 C8 O31 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C6 C8 C19 H9 CONECT C10 3 C4 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 O22 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 O21 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 H18 H18A CONECT C19 4 C9 C23 C24 H19 CONECT C20 4 C6 H20 H20A H20B CONECT O21 2 C16 HO21 CONECT O22 2 C14 HO22 CONECT C23 4 C19 H23 H23A H23B CONECT C24 4 C19 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 C29 O30 CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C27 H29 H29A H29B CONECT O30 2 C27 HO30 CONECT O31 2 C7 C33 CONECT C33 4 O31 H33 H33A H33B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HO30 1 O30 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 END HET EIM 78 HETNAM EIM (1R,3S,5Z)-5-[(2E)-2-[(1R,3S,3aS,7aR)-1-[(2R)-6-hydroxy HETNAM 2 EIM -6-methyl-heptan-2-yl]-3-methoxy-7a-methyl-2,3,3a,5,6,7 HETNAM 3 EIM -hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene HETNAM 4 EIM -cyclohexane-1,3-diol FORMUL EIM C28 H46 O4 RESIDUE EIN 48 CONECT C14 3 C15 C2 C4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C1 O1 CONECT C1 3 C17 C2 H1 CONECT C2 3 C14 C1 H2 CONECT O1 2 C17 C3 CONECT C3 4 O1 H31 H32 H33 CONECT C4 3 C14 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 S1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT S1 4 C7 O2 O3 N1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 S1 C10 HN1 CONECT C10 4 N1 C11 P1 H10 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT P1 4 C10 O4 O5 O6 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 P1 HO6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET EIN 48 HETNAM EIN (1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO} HETNAM 2 EIN -2-METHYLPROPYLPHOSPHONIC ACID FORMUL EIN C17 H22 N1 O6 P1 S1 RESIDUE EIP 29 CONECT O1 2 P4 HO1 CONECT O2 2 P4 HO2 CONECT O3 1 P4 CONECT P4 4 O1 O2 O3 O5 CONECT O5 2 P4 P8 CONECT O6 2 P8 HO6 CONECT O7 1 P8 CONECT P8 4 O5 O6 O7 O9 CONECT O9 2 P8 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 O15 H131 H132 CONECT C14 4 C12 H141 H142 H143 CONECT O15 2 C13 H15 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO6 1 O6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 O15 END HET EIP 29 HETNAM EIP 4-HYDROXY-3-METHYL BUTYL DIPHOSPHATE FORMUL EIP C5 H14 O8 P2 RESIDUE EIS 118 CONECT C43 4 O C44 O6 H1 CONECT O 2 C43 C CONECT C44 4 C43 O3 C45 H2 CONECT O3 2 C44 H3 CONECT C45 4 C44 C46 O4 H4 CONECT C46 4 C45 O5 C47 H5 CONECT O5 2 C46 H6 CONECT C47 4 C46 C48 O6 H7 CONECT C48 4 C47 O7 H8 H9 CONECT O7 2 C48 H10 CONECT O6 2 C43 C47 CONECT O1 2 C2 H11 CONECT C2 4 O1 C1 C3 H12 CONECT C1 4 C2 N C H13 CONECT N 3 C1 C18 H14 CONECT C 4 O C1 H15 H16 CONECT C3 3 C2 C4 H17 CONECT C4 3 C3 C5 H20 CONECT C5 4 C4 C6 H21 H22 CONECT C6 4 C5 C7 H23 H24 CONECT C7 4 C6 C8 H25 H26 CONECT C8 4 C7 C9 H27 H28 CONECT C9 4 C8 C10 H29 H30 CONECT C10 4 C9 C11 H31 H32 CONECT C11 4 C10 C12 H33 H34 CONECT C12 4 C11 C13 H35 H36 CONECT C13 4 C12 C14 H37 H38 CONECT C14 4 C13 C15 H39 H40 CONECT C15 4 C14 C16 H41 H42 CONECT C16 4 C15 C17 H43 H44 CONECT C17 4 C16 H45 H46 H47 CONECT C29 4 C28 H48 H49 H50 CONECT C28 4 C29 C27 H51 H52 CONECT C27 4 C28 C26 H53 H54 CONECT C26 4 C27 C25 H55 H56 CONECT C25 4 C26 C24 H57 H58 CONECT C24 4 C25 C23 H59 H60 CONECT C23 4 C24 C22 H61 H62 CONECT C22 4 C23 C21 H63 H64 CONECT C21 4 C22 C20 H65 H66 CONECT C20 4 C21 C19 H67 H68 CONECT C19 4 C20 C18 H69 H70 CONECT C18 3 N C19 O2 CONECT O2 1 C18 CONECT S 4 O4 O10 O9 O8 CONECT O4 2 C45 S CONECT O10 2 S H18 CONECT O9 1 S CONECT O8 1 S CONECT H1 1 C43 CONECT H2 1 C44 CONECT H3 1 O3 CONECT H4 1 C45 CONECT H5 1 C46 CONECT H6 1 O5 CONECT H7 1 C47 CONECT H8 1 C48 CONECT H9 1 C48 CONECT H10 1 O7 CONECT H11 1 O1 CONECT H12 1 C2 CONECT H13 1 C1 CONECT H14 1 N CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C3 CONECT H20 1 C4 CONECT H21 1 C5 CONECT H22 1 C5 CONECT H23 1 C6 CONECT H24 1 C6 CONECT H25 1 C7 CONECT H26 1 C7 CONECT H27 1 C8 CONECT H28 1 C8 CONECT H29 1 C9 CONECT H30 1 C9 CONECT H31 1 C10 CONECT H32 1 C10 CONECT H33 1 C11 CONECT H34 1 C11 CONECT H35 1 C12 CONECT H36 1 C12 CONECT H37 1 C13 CONECT H38 1 C13 CONECT H39 1 C14 CONECT H40 1 C14 CONECT H41 1 C15 CONECT H42 1 C15 CONECT H43 1 C16 CONECT H44 1 C16 CONECT H45 1 C17 CONECT H46 1 C17 CONECT H47 1 C17 CONECT H48 1 C29 CONECT H49 1 C29 CONECT H50 1 C29 CONECT H51 1 C28 CONECT H52 1 C28 CONECT H53 1 C27 CONECT H54 1 C27 CONECT H55 1 C26 CONECT H56 1 C26 CONECT H57 1 C25 CONECT H58 1 C25 CONECT H59 1 C24 CONECT H60 1 C24 CONECT H61 1 C23 CONECT H62 1 C23 CONECT H63 1 C22 CONECT H64 1 C22 CONECT H65 1 C21 CONECT H66 1 C21 CONECT H67 1 C20 CONECT H68 1 C20 CONECT H69 1 C19 CONECT H70 1 C19 CONECT H18 1 O10 END HET EIS 118 HETNAM EIS N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyr HETNAM 2 EIS anosyl)oxy]octadec-4-en-2-yl}dodecanamide FORMUL EIS C36 H69 N1 O11 S1 RESIDUE EIT 50 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' ND' HC'1 HC'2 CONECT ND' 3 CC' CE' CH' CONECT CE' 3 ND' NF' HE' CONECT NF' 2 CE' CG' CONECT CG' 3 NF' CH' HG' CONECT CH' 3 ND' CG' HH' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP1 1 P CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HE' 1 CE' CONECT HG' 1 CG' CONECT HH' 1 CH' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET EIT 50 HETSYN EIT 2'-O-[1-ETHYL-1H-IMIDAZOL)] THYMIDINE-5'-MONOPHOSPHATE HETNAM EIT ((3R,4R,5R)-4-(2-(1H-IMIDAZOL-1-YL)ETHOXY)-3-HYDROXY-5- HETNAM 2 EIT (5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-TETR HETNAM 3 EIT AHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL EIT C15 H21 N4 O9 P1 RESIDUE EJ4 57 CONECT CAB 3 CAC CAZ OAA CONECT CAC 3 CAB CAW OAD CONECT CAE 4 CAF CAV OAD H1 CONECT CAF 3 CAE CAG NAN CONECT CAG 3 CAF CAH CAO CONECT CAH 3 CAG CAI CAM CONECT CAI 3 CAH CAJ H2 CONECT CAJ 3 CAI CAK H3 CONECT CAK 3 CAJ CAL H4 CONECT CAL 3 CAK CAM H5 CONECT CAM 3 CAH CAL NAN CONECT CAO 4 CAG CAP H6 H7 CONECT CAP 4 CAO CAR CAV OAQ CONECT CAR 4 CAP NAS CBA H8 CONECT CAT 4 CAU NAS H9 H10 CONECT CAU 4 CAT CAV H11 H12 CONECT CAV 4 CAE CAP CAU CAW CONECT CAW 3 CAC CAV CAX CONECT CAX 3 CAW CAY CBA CONECT CAY 3 CAX CAZ H13 CONECT CAZ 3 CAB CAY H14 CONECT NAN 3 CAF CAM H15 CONECT NAS 3 CAR CAT CBB CONECT OAA 2 CAB H17 CONECT OAD 2 CAC CAE CONECT OAQ 2 CAP H18 CONECT CBA 4 CAR CAX H19 H20 CONECT CBB 4 NAS CBC H21 H22 CONECT CBC 4 CBB CBD CBE H23 CONECT CBD 4 CBC CBE H24 H25 CONECT CBE 4 CBC CBD H26 H27 CONECT H1 1 CAE CONECT H2 1 CAI CONECT H3 1 CAJ CONECT H4 1 CAK CONECT H5 1 CAL CONECT H6 1 CAO CONECT H7 1 CAO CONECT H8 1 CAR CONECT H9 1 CAT CONECT H10 1 CAT CONECT H11 1 CAU CONECT H12 1 CAU CONECT H13 1 CAY CONECT H14 1 CAZ CONECT H15 1 NAN CONECT H17 1 OAA CONECT H18 1 OAQ CONECT H19 1 CBA CONECT H20 1 CBA CONECT H21 1 CBB CONECT H22 1 CBB CONECT H23 1 CBC CONECT H24 1 CBD CONECT H25 1 CBD CONECT H26 1 CBE CONECT H27 1 CBE END HET EJ4 57 HETSYN EJ4 Naltrindole HETNAM EJ4 (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b- HETNAM 2 EJ4 hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]ca HETNAM 3 EJ4 rbazole-1,8a(9H)-diol FORMUL EJ4 C26 H26 N2 O3 RESIDUE EJ5 36 CONECT CAF 3 CAH CAQ HAF CONECT CAH 3 CAF CAR HAH CONECT CAR 3 CAH CAO CAI CONECT CAO 3 CAR OAD OAB CONECT OAD 2 CAO HOAD CONECT OAB 1 CAO CONECT CAI 3 CAR CAG HAI CONECT CAG 3 CAI CAQ HAG CONECT CAQ 3 CAF CAG CAK CONECT CAK 4 CAQ CAJ HAK HAKA CONECT CAJ 4 CAK CAL HAJ HAJA CONECT CAL 4 CAJ CAT HAL H13 CONECT CAT 3 CAL CAS CAU CONECT CAS 3 CAT OAE NAM CONECT OAE 2 CAS H14 CONECT NAM 2 CAS CAP CONECT CAP 3 NAM NAA NAN CONECT NAA 3 CAP HNAA HNAB CONECT NAN 3 CAP CAU HNAN CONECT CAU 3 CAT NAN OAC CONECT OAC 1 CAU CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAL 1 CAL CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAI 1 CAI CONECT H13 1 CAL CONECT H14 1 OAE CONECT HNAN 1 NAN END HET EJ5 36 HETNAM EJ5 4-[3-(2-amino-4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl HETNAM 2 EJ5 )propyl]benzoic acid FORMUL EJ5 C14 H15 N3 O4 RESIDUE EJT 87 CONECT C1 4 O1 C2 O5 HC1 CONECT O1 2 C1 CE CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 HO6 CONECT CX1 4 OX1 CX2 OX5 HCX1 CONECT OX1 2 CX1 CXE CONECT CX2 4 CX1 OX2 CX3 HCX2 CONECT OX2 2 CX2 HOX2 CONECT CX3 4 CX2 OX3 CX4 HCX3 CONECT OX3 2 CX3 HOX3 CONECT CX4 4 CX3 OX4 CX5 HCX4 CONECT OX4 2 CX4 HOX4 CONECT CX5 4 CX4 OX5 CX6 HCX5 CONECT OX5 2 CX1 CX5 CONECT CX6 4 CX5 OX6 HX61 HX62 CONECT OX6 2 CX6 HOX6 CONECT CB 4 NZ CF HCB1 HCB2 CONECT NZ 2 CB NZ2 CONECT NZ2 2 NZ NZ3 CONECT NZ3 1 NZ2 CONECT CF 3 CB CD1 CD2 CONECT CD1 3 CF CE1 HCD1 CONECT CE1 3 CD1 CZ C CONECT CD2 3 CF CE2 HCD2 CONECT CE2 3 CD2 CZ CX CONECT CZ 3 CE1 CE2 HCZ CONECT C 3 CE1 O N CONECT O 1 C CONECT N 3 C CG HN CONECT CG 4 N CD HCG1 HCG2 CONECT CD 4 CG CE HCDA HCDB CONECT CE 4 O1 CD HCE1 HCE2 CONECT CX 3 CE2 OX NX CONECT OX 1 CX CONECT NX 3 CX CXG HNX CONECT CXG 4 NX CXD HXG1 HXG2 CONECT CXD 4 CXG CXE HXD1 HXD2 CONECT CXE 4 OX1 CXD HXE1 HXE2 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO6 1 O6 CONECT HCX1 1 CX1 CONECT HCX2 1 CX2 CONECT HOX2 1 OX2 CONECT HCX3 1 CX3 CONECT HOX3 1 OX3 CONECT HCX4 1 CX4 CONECT HOX4 1 OX4 CONECT HCX5 1 CX5 CONECT HX61 1 CX6 CONECT HX62 1 CX6 CONECT HOX6 1 OX6 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCD1 1 CD1 CONECT HCD2 1 CD2 CONECT HCZ 1 CZ CONECT HN 1 N CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCDA 1 CD CONECT HCDB 1 CD CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HNX 1 NX CONECT HXG1 1 CXG CONECT HXG2 1 CXG CONECT HXD1 1 CXD CONECT HXD2 1 CXD CONECT HXE1 1 CXE CONECT HXE2 1 CXE END HET EJT 87 HETNAM EJT 1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)-CARBOMYL 5-METHYAZ HETNAM 2 EJT IDO-BENZENE FORMUL EJT C27 H41 N5 O14 RESIDUE EJZ 17 CONECT O1 1 C1 CONECT C1 3 O1 O4 C2 CONECT O4 2 C1 H3 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 N3 C5 CONECT N3 3 C3 O6 O5 CONECT O6 1 N3 CONECT O5 1 N3 CONECT N1 3 C2 C4 HN1 CONECT C4 3 N1 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 3 C3 N2 O3 CONECT O3 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 O4 END HET EJZ 17 HETSYN EJZ 5 Nitroorotic Acid HETNAM EJZ 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbox HETNAM 2 EJZ ylic acid FORMUL EJZ C5 H3 N3 O6 RESIDUE EK0 29 CONECT CL 1 C1 CONECT C1 3 CL C6 C2 CONECT C6 3 C1 C5 H5 CONECT C5 3 C6 C4 H4 CONECT C4 3 C5 C3 C7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C7 3 C4 C9 N1 CONECT C9 3 C7 C10 C8 CONECT C10 4 C9 C11 H7 H6 CONECT C11 4 C10 C12 H9 H8 CONECT C12 4 C11 C13 H11 H10 CONECT C13 4 C12 C8 H12 H13 CONECT C8 3 C9 C13 N2 CONECT N2 3 C8 N1 H1 CONECT N1 2 C7 N2 CONECT H5 1 C6 CONECT H4 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H7 1 C10 CONECT H6 1 C10 CONECT H9 1 C11 CONECT H8 1 C11 CONECT H11 1 C12 CONECT H10 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H1 1 N2 END HET EK0 29 HETNAM EK0 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole FORMUL EK0 C13 H13 Cl1 N2 RESIDUE EK1 69 CONECT N81 2 C82 C86 CONECT C82 3 N81 N83 C98 CONECT N83 2 C82 C84 CONECT C84 3 N83 C85 H1 CONECT C85 3 C84 C86 H2 CONECT C86 3 N81 C85 H3 CONECT C99 3 C98 C22 H4 CONECT C98 3 C82 C99 C19 CONECT C19 3 C98 C17 H5 CONECT C17 3 C19 C87 H6 CONECT C87 3 C17 C22 C97 CONECT C22 3 C99 C87 H7 CONECT C97 3 C87 O99 N99 CONECT O99 1 C97 CONECT N99 3 C97 C15 H28 CONECT C15 4 N99 C8 H8 H29 CONECT C8 3 C15 C9 C7 CONECT C9 3 C8 O3 C10 CONECT O3 2 C9 C12 CONECT C12 4 O3 C13 H9 H30 CONECT C13 4 C12 C14 H10 H31 CONECT C14 4 C13 H11 H12 H13 CONECT C10 3 C9 C11 H14 CONECT C11 3 C10 C6 H15 CONECT C6 3 C11 C5 C7 CONECT C5 4 C6 C2 H16 H17 CONECT C2 4 C5 C3 C1 H18 CONECT C3 4 C2 C4 H19 H20 CONECT C4 3 C3 C51 C55 CONECT C51 3 C4 C52 H21 CONECT C52 3 C51 C53 H22 CONECT C53 3 C52 C54 H23 CONECT C54 3 C53 C55 H24 CONECT C55 3 C4 C54 H25 CONECT C7 3 C8 C6 H26 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H27 CONECT H1 1 C84 CONECT H2 1 C85 CONECT H3 1 C86 CONECT H4 1 C99 CONECT H5 1 C19 CONECT H6 1 C17 CONECT H7 1 C22 CONECT H8 1 C15 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 C2 CONECT H19 1 C3 CONECT H20 1 C3 CONECT H21 1 C51 CONECT H22 1 C52 CONECT H23 1 C53 CONECT H24 1 C54 CONECT H25 1 C55 CONECT H26 1 C7 CONECT H27 1 O2 CONECT H28 1 N99 CONECT H29 1 C15 CONECT H30 1 C12 CONECT H31 1 C13 END HET EK1 69 HETNAM EK1 (2R)-2-benzyl-3-[4-propoxy-3-({[4-(pyrimidin-2-yl)benzo HETNAM 2 EK1 yl]amino}methyl)phenyl]propanoic acid FORMUL EK1 C31 H31 N3 O4 RESIDUE EK2 42 CONECT O1 1 C14 CONECT C14 3 O1 N4 C12 CONECT N4 3 C14 C18 C15 CONECT C18 4 N4 C17 H16 H15 CONECT C17 4 C18 O2 H14 H13 CONECT O2 2 C17 C16 CONECT C16 4 O2 C15 H11 H12 CONECT C15 4 N4 C16 H10 H9 CONECT C12 3 C14 C11 N3 CONECT C11 3 C12 C10 H7 CONECT N3 3 C12 C13 H2 CONECT C13 3 N3 C10 H8 CONECT C10 3 C11 C13 C9 CONECT C9 3 C10 N2 C7 CONECT N2 3 C9 N1 H1 CONECT N1 2 N2 C8 CONECT C8 3 N1 C7 H6 CONECT C7 3 C9 C8 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL2 C6 CONECT CL2 1 C5 CONECT C6 3 C5 C1 H5 CONECT C1 3 C2 C6 CL1 CONECT CL1 1 C1 CONECT H16 1 C18 CONECT H15 1 C18 CONECT H14 1 C17 CONECT H13 1 C17 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H10 1 C15 CONECT H9 1 C15 CONECT H7 1 C11 CONECT H2 1 N3 CONECT H8 1 C13 CONECT H1 1 N2 CONECT H6 1 C8 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C6 END HET EK2 42 HETNAM EK2 {4-[4-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2 HETNAM 2 EK2 -yl}(morpholin-4-yl)methanone FORMUL EK2 C18 H16 Cl2 N4 O2 RESIDUE EK3 46 CONECT F 1 C1 CONECT C1 3 F C6 C2 CONECT C6 3 C1 C5 H5 CONECT C5 3 C6 C4 H4 CONECT C4 3 C5 C3 C7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C7 3 C4 C9 N1 CONECT C9 3 C7 C8 C10 CONECT C8 3 C9 N2 H6 CONECT N2 3 C8 N1 H1 CONECT N1 2 C7 N2 CONECT C10 3 C9 C14 C11 CONECT C14 3 C10 C13 H9 CONECT C13 3 C14 N3 H8 CONECT N3 2 C13 C12 CONECT C12 3 N3 C11 N4 CONECT C11 3 C10 C12 H7 CONECT N4 3 C12 C15 H10 CONECT C15 4 N4 C20 C16 H11 CONECT C20 4 C15 C19 H20 H21 CONECT C19 4 C20 C18 H19 H18 CONECT C18 4 C19 C17 H17 H16 CONECT C17 4 C18 C16 H15 H14 CONECT C16 4 C15 C17 H13 H12 CONECT H5 1 C6 CONECT H4 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C8 CONECT H1 1 N2 CONECT H9 1 C14 CONECT H8 1 C13 CONECT H7 1 C11 CONECT H10 1 N4 CONECT H11 1 C15 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H19 1 C19 CONECT H18 1 C19 CONECT H17 1 C18 CONECT H16 1 C18 CONECT H15 1 C17 CONECT H14 1 C17 CONECT H13 1 C16 CONECT H12 1 C16 END HET EK3 46 HETNAM EK3 N-cyclohexyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyri HETNAM 2 EK3 din-2-amine FORMUL EK3 C20 H21 F1 N4 RESIDUE EK4 51 CONECT O1 1 C15 CONECT C15 3 O1 N4 C13 CONECT N4 3 C15 C16 H11 CONECT C16 4 N4 C18 C17 H3 CONECT C18 3 C16 C23 C19 CONECT C23 3 C18 C22 H19 CONECT C22 3 C23 C21 H18 CONECT C21 3 C22 C20 H17 CONECT C20 3 C21 C19 H16 CONECT C19 3 C18 C20 H15 CONECT C17 4 C16 O2 H12 H13 CONECT O2 2 C17 H14 CONECT C13 3 C15 C12 N3 CONECT C12 3 C13 C11 H9 CONECT N3 3 C13 C14 H2 CONECT C14 3 N3 C11 H10 CONECT C11 3 C12 C14 C10 CONECT C10 3 C11 N2 C8 CONECT N2 3 C10 N1 H1 CONECT N1 2 N2 C9 CONECT C9 3 N1 C8 H8 CONECT C8 3 C10 C9 C4 CONECT C4 3 C8 C3 C5 CONECT C3 3 C4 C2 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C3 C7 C1 CONECT C1 4 C2 F1 F2 F3 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT H11 1 N4 CONECT H3 1 C16 CONECT H19 1 C23 CONECT H18 1 C22 CONECT H17 1 C21 CONECT H16 1 C20 CONECT H15 1 C19 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 O2 CONECT H9 1 C12 CONECT H2 1 N3 CONECT H10 1 C14 CONECT H1 1 N2 CONECT H8 1 C9 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET EK4 51 HETNAM EK4 N-[(1S)-2-hydroxy-1-phenylethyl]-4-{4-[3-(trifluorometh HETNAM 2 EK4 yl)phenyl]-1H-pyrazol-5-yl}-1H-pyrrole-2-carboxamide FORMUL EK4 C23 H19 F3 N4 O2 RESIDUE EK5 49 CONECT O1 1 C14 CONECT C14 3 O1 N4 C12 CONECT N4 3 C14 C15 H10 CONECT C15 4 N4 C16 H12 H11 CONECT C16 3 C15 C23 C17 CONECT C23 3 C16 C22 H19 CONECT C22 3 C23 C21 H18 CONECT C21 3 C22 O2 C18 CONECT O2 2 C21 C20 CONECT C20 4 O2 C19 H17 H16 CONECT C19 4 C20 C18 H15 H14 CONECT C18 3 C21 C19 C17 CONECT C17 3 C16 C18 H13 CONECT C12 3 C14 C11 N3 CONECT C11 3 C12 C10 H8 CONECT N3 3 C12 C13 H2 CONECT C13 3 N3 C10 H9 CONECT C10 3 C11 C13 C9 CONECT C9 3 C10 N2 C7 CONECT N2 3 C9 N1 H1 CONECT N1 2 N2 C8 CONECT C8 3 N1 C7 H7 CONECT C7 3 C9 C8 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 CL CONECT CL 1 C1 CONECT H10 1 N4 CONECT H12 1 C15 CONECT H11 1 C15 CONECT H19 1 C23 CONECT H18 1 C22 CONECT H17 1 C20 CONECT H16 1 C20 CONECT H15 1 C19 CONECT H14 1 C19 CONECT H13 1 C17 CONECT H8 1 C11 CONECT H2 1 N3 CONECT H9 1 C13 CONECT H1 1 N2 CONECT H7 1 C8 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET EK5 49 HETNAM EK5 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1 HETNAM 2 EK5 -benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide FORMUL EK5 C23 H19 Cl1 N4 O2 RESIDUE EK6 65 CONECT CL2 1 C27 CONECT C27 3 CL2 C6 C26 CONECT C6 3 C27 C5 C7 CONECT C5 4 C6 N1 H1 H2 CONECT N1 3 C5 C4 H3 CONECT C4 4 N1 C3 H5 H6 CONECT C3 3 C4 O2 O1 CONECT O2 1 C3 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H7 H8 CONECT C1 4 C2 H9 H10 H11 CONECT C26 3 C27 C9 H12 CONECT C9 3 C26 C8 C10 CONECT C8 3 C9 C7 H13 CONECT C7 3 C6 C8 H14 CONECT C10 3 C9 C12 C11 CONECT C12 3 C10 N3 C13 CONECT N3 3 C12 N2 H15 CONECT N2 2 N3 C11 CONECT C11 3 C10 N2 H16 CONECT C13 3 C12 C25 C14 CONECT C25 3 C13 C15 H17 CONECT C15 3 C25 N4 C16 CONECT N4 3 C15 C14 H18 CONECT C14 3 C13 N4 H19 CONECT C16 3 C15 O3 N5 CONECT O3 1 C16 CONECT N5 3 C16 C17 H20 CONECT C17 4 N5 C18 C19 H21 CONECT C18 4 C17 O4 H22 H23 CONECT O4 2 C18 H24 CONECT C19 3 C17 C24 C20 CONECT C24 3 C19 C23 H25 CONECT C23 3 C24 CL1 C22 CONECT CL1 1 C23 CONECT C22 3 C23 F C21 CONECT F 1 C22 CONECT C21 3 C22 C20 H26 CONECT C20 3 C19 C21 H27 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 N1 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C26 CONECT H13 1 C8 CONECT H14 1 C7 CONECT H15 1 N3 CONECT H16 1 C11 CONECT H17 1 C25 CONECT H18 1 N4 CONECT H19 1 C14 CONECT H20 1 N5 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 O4 CONECT H25 1 C24 CONECT H26 1 C21 CONECT H27 1 C20 END HET EK6 65 HETNAM EK6 ethyl N-{2-chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluoroph HETNAM 2 EK6 enyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyra HETNAM 3 EK6 zol-4-yl]benzyl}glycinate FORMUL EK6 C27 H26 Cl2 F1 N5 O4 RESIDUE EK7 43 CONECT N5 1 C19 CONECT C19 2 N5 C1 CONECT C1 3 C19 C2 S CONECT C2 3 C1 C9 C3 CONECT C9 4 C2 C8 H4 H5 CONECT C8 4 C9 C7 H2 H3 CONECT C7 3 C8 C4 C6 CONECT C4 3 C7 C3 N1 CONECT C3 3 C2 C4 C16 CONECT C16 3 C3 N4 S CONECT N4 3 C16 C18 C17 CONECT C18 4 N4 H16 H15 H17 CONECT C17 4 N4 H14 H12 H13 CONECT S 2 C1 C16 CONECT C6 3 C7 N2 H1 CONECT N2 2 C6 C5 CONECT C5 3 N2 N1 N3 CONECT N1 2 C4 C5 CONECT N3 3 C5 C10 H6 CONECT C10 3 N3 C15 C11 CONECT C15 3 C10 C14 H11 CONECT C14 3 C15 C13 H10 CONECT C13 3 C14 C12 H9 CONECT C12 3 C13 O C11 CONECT O 2 C12 H8 CONECT C11 3 C10 C12 H7 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H16 1 C18 CONECT H15 1 C18 CONECT H17 1 C18 CONECT H14 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H1 1 C6 CONECT H6 1 N3 CONECT H11 1 C15 CONECT H10 1 C14 CONECT H9 1 C13 CONECT H8 1 O CONECT H7 1 C11 END HET EK7 43 HETNAM EK7 9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydr HETNAM 2 EK7 othieno[3,4-h]quinazoline-7-carbonitrile FORMUL EK7 C19 H17 N5 O1 S1 RESIDUE EK8 76 CONECT N89 3 C80 C84 C98 CONECT C80 4 N89 C81 H1 H2 CONECT C81 4 C80 C82 H3 H4 CONECT C82 4 C81 C83 H5 H6 CONECT C83 4 C82 C84 H7 H8 CONECT C84 4 N89 C83 H9 H10 CONECT C99 3 C98 C22 H11 CONECT C98 3 N89 C99 C19 CONECT C19 3 C98 C17 H12 CONECT C17 3 C19 C87 H13 CONECT C87 3 C17 C22 C97 CONECT C22 3 C99 C87 H14 CONECT C97 3 C87 O99 N99 CONECT O99 1 C97 CONECT N99 3 C97 C15 H15 CONECT C15 4 N99 C8 H16 H17 CONECT C8 3 C15 C9 C7 CONECT C9 3 C8 O3 C10 CONECT O3 2 C9 C12 CONECT C12 4 O3 C13 H18 H19 CONECT C13 4 C12 C14 H20 H21 CONECT C14 4 C13 H22 H23 H24 CONECT C10 3 C9 C11 H25 CONECT C11 3 C10 C6 H26 CONECT C6 3 C11 C5 C7 CONECT C5 4 C6 C2 H27 H28 CONECT C2 4 C5 C3 C1 H29 CONECT C3 4 C2 C4 H30 H31 CONECT C4 3 C3 C51 C55 CONECT C51 3 C4 C52 H32 CONECT C52 3 C51 C53 H33 CONECT C53 3 C52 C54 H34 CONECT C54 3 C53 C55 H35 CONECT C55 3 C4 C54 H36 CONECT C7 3 C8 C6 H37 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H38 CONECT H1 1 C80 CONECT H2 1 C80 CONECT H3 1 C81 CONECT H4 1 C81 CONECT H5 1 C82 CONECT H6 1 C82 CONECT H7 1 C83 CONECT H8 1 C83 CONECT H9 1 C84 CONECT H10 1 C84 CONECT H11 1 C99 CONECT H12 1 C19 CONECT H13 1 C17 CONECT H14 1 C22 CONECT H15 1 N99 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C14 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C10 CONECT H26 1 C11 CONECT H27 1 C5 CONECT H28 1 C5 CONECT H29 1 C2 CONECT H30 1 C3 CONECT H31 1 C3 CONECT H32 1 C51 CONECT H33 1 C52 CONECT H34 1 C53 CONECT H35 1 C54 CONECT H36 1 C55 CONECT H37 1 C7 CONECT H38 1 O2 END HET EK8 76 HETNAM EK8 (2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}m HETNAM 2 EK8 ethyl)-4-propoxyphenyl]propanoic acid FORMUL EK8 C32 H38 N2 O4 RESIDUE EK9 52 CONECT O2 1 C3 CONECT C3 3 O2 N1 C4 CONECT N1 3 C3 C2 H6 CONECT C2 4 N1 C19 C1 H1 CONECT C19 3 C2 C24 C20 CONECT C24 3 C19 C23 H22 CONECT C23 3 C24 C22 H21 CONECT C22 3 C23 C21 H20 CONECT C21 3 C22 C20 H19 CONECT C20 3 C19 C21 H18 CONECT C1 4 C2 O1 H4 H5 CONECT O1 2 C1 H3 CONECT C4 3 C3 C7 N2 CONECT C7 3 C4 C6 H8 CONECT C6 3 C7 C5 C8 CONECT C5 3 C6 N2 H7 CONECT N2 3 C4 C5 H2 CONECT C8 3 C6 C11 N3 CONECT C11 3 C8 C12 C10 CONECT C12 4 C11 H12 H10 H11 CONECT C10 3 C11 N4 H9 CONECT N4 2 C10 C9 CONECT C9 3 N4 N3 C13 CONECT N3 2 C8 C9 CONECT C13 3 C9 C18 C14 CONECT C18 3 C13 C17 H17 CONECT C17 3 C18 C16 H16 CONECT C16 3 C17 C15 H15 CONECT C15 3 C16 C14 H14 CONECT C14 3 C13 C15 H13 CONECT H6 1 N1 CONECT H1 1 C2 CONECT H22 1 C24 CONECT H21 1 C23 CONECT H20 1 C22 CONECT H19 1 C21 CONECT H18 1 C20 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H3 1 O1 CONECT H8 1 C7 CONECT H7 1 C5 CONECT H2 1 N2 CONECT H12 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H9 1 C10 CONECT H17 1 C18 CONECT H16 1 C17 CONECT H15 1 C16 CONECT H14 1 C15 CONECT H13 1 C14 END HET EK9 52 HETNAM EK9 N-[(1S)-2-hydroxy-1-phenylethyl]-4-(5-methyl-2-phenylpy HETNAM 2 EK9 rimidin-4-yl)-1H-pyrrole-2-carboxamide FORMUL EK9 C24 H22 N4 O2 RESIDUE EKB 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N1E CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C1K CONECT C5 3 C4 C6 C1H CONECT C6 3 N1 C5 N1F CONECT C1A 4 C1K H1A H1AA H1AB CONECT C1B 4 O1O H1B H1BA H1BB CONECT C1C 4 O1P H1C H1CA H1CB CONECT C1D 4 O1Q H1D H1DA H1DB CONECT N1E 3 C2 HN1E HN1A CONECT N1F 3 C6 HN1F HN1B CONECT C1G 2 C1H C1L CONECT C1H 2 C5 C1G CONECT C1I 3 C1S C1V H1I CONECT C1J 3 C1S C1W H1J CONECT C1K 4 C4 C1A H1K H1KA CONECT C1L 4 C1G C1S H1L H1LA CONECT O1O 2 C1B C1V CONECT O1P 2 C1C C1W CONECT O1Q 2 C1D C1Y CONECT C1S 3 C1I C1J C1L CONECT C1V 3 C1I O1O C1Y CONECT C1W 3 C1J O1P C1Y CONECT C1Y 3 O1Q C1V C1W CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1CB 1 C1C CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1DB 1 C1D CONECT HN1E 1 N1E CONECT HN1A 1 N1E CONECT HN1F 1 N1F CONECT HN1B 1 N1F CONECT H1I 1 C1I CONECT H1J 1 C1J CONECT H1K 1 C1K CONECT H1KA 1 C1K CONECT H1L 1 C1L CONECT H1LA 1 C1L END HET EKB 47 HETNAM EKB 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyr HETNAM 2 EKB imidine-2,4-diamine FORMUL EKB C18 H22 N4 O3 RESIDUE EKE 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT C 4 CA O CMK H CONECT O 2 C HO CONECT CMK 4 C HMK1 HMK2 HMK3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT H 1 C CONECT HO 1 O CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HMK3 1 CMK END HET EKE 23 HETSYN EKE EPISULFIDE METHYLGLUTAMATE HETNAM EKE (4S,5R)-4-AMINO-5-HYDROXYHEXANOIC ACID FORMUL EKE C6 H13 N1 O3 RESIDUE EKO 39 CONECT O 2 CB CB2 CONECT CL1 1 CD1 CONECT CL2 1 CZ CONECT CL3 1 CZ2 CONECT CB 4 O CG CB3 HB CONECT CG 3 CB CD1 CD2 CONECT CZ 3 CL2 CE1 CE2 CONECT CB2 4 O CG2 HB2 HB2A CONECT CB3 4 CB CG4 HB3 HB3A CONECT CD1 3 CL1 CG CE1 CONECT ND1 2 CE5 CG4 CONECT CD2 3 CG CE2 HD2 CONECT CD3 3 CE3 CG2 HD3 CONECT CD4 3 CE4 CG2 HD4 CONECT CD5 3 NE2 CG4 HD5 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT NE2 3 CD5 CE5 HNE2 CONECT CE3 3 CD3 CZ2 HE3 CONECT CE4 3 CD4 CZ2 HE4 CONECT CE5 3 ND1 NE2 HE5 CONECT CG2 3 CB2 CD3 CD4 CONECT CG4 3 CB3 ND1 CD5 CONECT CZ2 3 CL3 CE3 CE4 CONECT HB 1 CB CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HD5 1 CD5 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HNE2 1 NE2 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HE5 1 CE5 END HET EKO 39 HETNAM EKO 4-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)e HETNAM 2 EKO thyl]-1H-imidazole FORMUL EKO C18 H15 Cl3 N2 O1 RESIDUE EKZ 26 CONECT CAA 4 CAL H1 H2 H3 CONECT CAL 4 CAA CAB CAC CAK CONECT CAB 4 CAL H4 H5 H6 CONECT CAC 4 CAL H7 H8 H9 CONECT CAK 3 CAL CAH CAG CONECT CAH 3 CAK CAJ H10 CONECT CAJ 3 CAH OAE CAI CONECT OAE 2 CAJ H11 CONECT CAI 3 CAJ OAD CAF CONECT OAD 2 CAI H12 CONECT CAF 3 CAI CAG H13 CONECT CAG 3 CAK CAF H14 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAH CONECT H11 1 OAE CONECT H12 1 OAD CONECT H13 1 CAF CONECT H14 1 CAG END HET EKZ 26 HETSYN EKZ 4-tert-Butylcatechol (CAS 98-29-3) HETNAM EKZ 4-tert-butylbenzene-1,2-diol FORMUL EKZ C10 H14 O2 RESIDUE EL 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 C9 C10 CONECT C9 3 C5 C8 C14 CONECT C10 3 C8 C11 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 C10 C13 C16 CONECT C13 3 C12 C14 C19 CONECT C14 3 C9 C13 C15 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 C12 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 3 C17 C19 H18 CONECT C19 3 C13 N18 H19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 N18 CONECT H19 1 C19 END HET EL 34 HETNAM EL ELLIPTICINE FORMUL EL C17 H15 N2 1+ RESIDUE EL3 39 CONECT CAI 4 CAO CAM HAI HAIA CONECT CAO 4 CAI CAH CAK CAL CONECT CAH 4 CAO CAG HAH HAHA CONECT CAG 4 CAH CAM HAG HAGA CONECT CAM 4 CAI CAG CAN HAM CONECT CAN 4 CAM CAC CAD CAJ CONECT CAC 4 CAN HAC HACA HACB CONECT CAD 4 CAN HAD HADA HADB CONECT CAJ 3 CAN CAA CAK CONECT CAA 4 CAJ HAA HAAA HAAB CONECT CAK 3 CAO CAJ CAE CONECT CAE 4 CAK CAF HAE HAEA CONECT CAF 4 CAE CAL HAF HAFA CONECT CAL 4 CAO CAF CAB HAL CONECT CAB 4 CAL HAB HABA HABB CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAM 1 CAM CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAL 1 CAL CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB END HET EL3 39 HETSYN EL3 2,2,3,7R-tetramethyl-1R,8S-tricyclo-[6.2.1.0(4,8)]undec HETSYN 2 EL3 -3-en HETNAM EL3 (3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1 HETNAM 2 EL3 H-3a,6-methanoazulene FORMUL EL3 C15 H24 RESIDUE ELA 54 CONECT CA 4 C C3 HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT C3 4 CA C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HXT 1 OXT END HET ELA 54 HETNAM ELA 9-OCTADECENOIC ACID FORMUL ELA C18 H34 O2 RESIDUE ELD 55 CONECT C1 3 N1 O2 C2 CONECT N1 3 C1 HN11 HN12 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET ELD 55 HETSYN ELD ELAIDOYLAMIDE HETNAM ELD (9E)-OCTADEC-9-ENAMIDE FORMUL ELD C18 H35 N1 O1 RESIDUE ELI 39 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 1 C10 CONECT C10 3 C3 O7 C15 CONECT C11 3 C4 C14 O16 CONECT C14 3 C11 C15 C17 CONECT C15 3 C10 C14 C18 CONECT O16 1 C11 CONECT C17 4 C14 H171 H172 H173 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C23 H201 H202 CONECT C23 4 C20 C26 H231 H232 CONECT C26 4 C23 C43 H261 H262 CONECT C43 3 C26 O44 O45 CONECT O44 1 C43 CONECT O45 2 C43 HO45 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO45 1 O45 END HET ELI 39 HETNAM ELI 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANO HETNAM 2 ELI IC ACID FORMUL ELI C17 H18 O4 RESIDUE ELJ 51 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 S1 N2 CONECT N1 3 C1 C5 OS1 CONECT C7 3 C8 C12 N2 CONECT S1 2 C6 OS1 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 C12 H8 CONECT C12 3 C7 C11 H9 CONECT C13 4 OS1 C14 C18 C19 CONECT C14 4 OS1 C13 C15 H231 CONECT C15 4 OS1 C14 C16 H211 CONECT C16 4 OS1 C15 C17 C20 CONECT C17 4 OS1 C16 C18 H221 CONECT N2 3 C6 C7 H10 CONECT C18 4 OS1 C13 C17 H24 CONECT C19 4 C13 H14 H15 H16 CONECT C20 4 C16 C21 C22 H17 CONECT C21 4 C20 H18 H19 H20 CONECT C22 4 C20 H21 H22 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H10 1 N2 CONECT CL1 1 OS1 CONECT H211 1 C15 CONECT H221 1 C17 CONECT H231 1 C14 CONECT H24 1 C18 END HET ELJ 51 HETNAM ELJ chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioam HETNAM 2 ELJ ide)osmium(II) FORMUL ELJ C22 H24 Cl1 N2 Os1 S1 RESIDUE ELP 48 CONECT C3 3 C2 C4 O1 CONECT C2 3 C3 N1 C2A CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 HC6 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 N2 H4A CONECT N2 2 C4A C CONECT C 4 N2 CA1 CA2 P2 CONECT CA1 4 C HA11 HA12 HA13 CONECT CA2 3 C CB2 CB1 CONECT P2 4 C O6 O7 O8 CONECT O6 1 P2 CONECT O7 2 P2 HO7 CONECT O8 2 P2 HO8 CONECT O1 2 C3 HO1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 O2 H5A1 H5A2 CONECT O2 2 C5A P1 CONECT P1 4 O2 O3 O4 O5 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT O5 2 P1 HO5 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD HG2 CONECT CD 3 CG2 CG1 HCD CONECT CG1 3 CD CB1 HG1 CONECT CB1 3 CA2 CG1 HB1 CONECT HC6 1 C6 CONECT H4A 1 C4A CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO1 1 O1 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HB2 1 CB2 CONECT HG2 1 CG2 CONECT HCD 1 CD CONECT HG1 1 CG1 CONECT HB1 1 CB1 END HET ELP 48 HETNAM ELP (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH HETNAM 2 ELP YL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-PHENYLETHYLPHOSPHONI HETNAM 3 ELP C ACID FORMUL ELP C16 H20 N2 O8 P2 RESIDUE ELV 54 CONECT CAA 4 OAR HAA HAAA HAAB CONECT CAB 4 CBC HAB HABA HABB CONECT CAC 4 CBC HAC HACA HACB CONECT OAD 2 CAS HOAD CONECT OAE 1 CAZ CONECT OAF 2 CAP HOAF CONECT OAG 1 CAS CONECT FAH 1 CAU CONECT CLAI 1 CAT CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAL 3 CAJ CAV HAL CONECT CAM 3 CAW CBA HAM CONECT CAN 3 CAX CBB HAN CONECT CAO 3 CAY NBE HAO CONECT CAP 4 OAF CBD HAP HAPA CONECT CAQ 4 CAV CAW HAQ HAQA CONECT OAR 2 CAA CAX CONECT CAS 3 OAD OAG CAY CONECT CAT 3 CLAI CAK CAU CONECT CAU 3 FAH CAT CAV CONECT CAV 3 CAL CAQ CAU CONECT CAW 3 CAM CAQ CAX CONECT CAX 3 CAN OAR CAW CONECT CAY 3 CAO CAS CAZ CONECT CAZ 3 OAE CAY CBA CONECT CBA 3 CAM CAZ CBB CONECT CBB 3 CAN CBA NBE CONECT CBC 4 CAB CAC CBD HBC CONECT CBD 4 CAP CBC NBE HBD CONECT NBE 3 CAO CBB CBD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAD 1 OAD CONECT HOAF 1 OAF CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HBC 1 CBC CONECT HBD 1 CBD END HET ELV 54 HETSYN ELV Elvitegravir, GS9137, JTK 303 HETNAM ELV 6-(3-chloro-2-fluorobenzyl)-1-[(1S)-1-(hydroxymethyl)-2 HETNAM 2 ELV -methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-c HETNAM 3 ELV arboxylic acid FORMUL ELV C23 H23 Cl1 F1 N1 O5 RESIDUE ELY 36 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT NZ 3 CE CH1 CH2 CONECT CH1 4 NZ CT1 HH1 HH1A CONECT CH2 4 NZ CT2 HH2 HH2A CONECT CT1 4 CH1 HT1 HT1A HT1B CONECT CT2 4 CH2 HT2 HT2A HT2B CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HH1 1 CH1 CONECT HH1A 1 CH1 CONECT HH2 1 CH2 CONECT HH2A 1 CH2 CONECT HT1 1 CT1 CONECT HT1A 1 CT1 CONECT HT1B 1 CT1 CONECT HT2 1 CT2 CONECT HT2A 1 CT2 CONECT HT2B 1 CT2 END HET ELY 36 HETNAM ELY N~6~,N~6~-diethyl-L-lysine FORMUL ELY C10 H22 N2 O2 RESIDUE EM1 125 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 O5 CONECT C3 4 C2 N6 C7 H3 CONECT C4 4 C2 C8 O9 H4 CONECT O5 2 C2 C10 CONECT N6 3 C3 C10 C11 CONECT C7 4 C3 C12 C13 H7 CONECT C8 4 C4 C14 H8 H8A CONECT O9 2 C4 C15 CONECT C10 3 O5 N6 O16 CONECT C11 4 N6 C17 H11 H11A CONECT C12 4 C7 H12 H12A H12B CONECT C13 3 C7 O18 C19 CONECT C14 4 C8 H14 H14A H14B CONECT C15 3 O9 O20 C21 CONECT O16 1 C10 CONECT C17 4 C11 C84 H17 H17A CONECT O18 1 C13 CONECT C19 4 C13 C23 C24 H19 CONECT O20 1 C15 CONECT C21 4 C15 C25 F25 C26 CONECT C23 4 C19 H23 H23A H23B CONECT C24 4 C19 C28 H24 H24A CONECT C25 4 C21 H25 H25A H25B CONECT F25 1 C21 CONECT C26 3 C21 O29 C30 CONECT C28 4 C24 O32 C33 C34 CONECT O29 1 C26 CONECT C30 4 C26 C34 C35 H30 CONECT O32 2 C28 C38 CONECT C33 4 C28 H33 H33A H33B CONECT C34 4 C28 C30 O39 H34 CONECT C35 4 C30 H35 H35A H35B CONECT C38 4 O32 H38 H38A H38B CONECT O39 2 C34 C42 CONECT C42 4 O39 C44 O45 H42 CONECT C44 4 C42 O48 C49 H44 CONECT O45 2 C42 C50 CONECT O48 2 C44 HO48 CONECT C49 4 C44 N53 C54 H49 CONECT C50 4 O45 C54 C55 H50 CONECT N53 3 C49 C57 C58 CONECT C54 4 C49 C50 H54 H54A CONECT C55 4 C50 H55 H55A H55B CONECT C57 4 N53 H57 H57A H57B CONECT C58 4 N53 H58 H58A H58B CONECT N71 3 C72 HN71 HN7A CONECT C72 3 N71 C73 C77 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 C76 H75 CONECT C76 3 C75 C77 C78 CONECT C77 3 C72 C76 H77 CONECT C78 3 C76 C79 N82 CONECT C79 3 C78 N80 H79 CONECT N80 3 C79 N81 C83 CONECT N81 2 N80 N82 CONECT N82 2 C78 N81 CONECT C83 4 N80 C84 H83 H83A CONECT C84 4 C17 C83 H84 H84A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H42 1 C42 CONECT H44 1 C44 CONECT HO48 1 O48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H55B 1 C55 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H57B 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 CONECT HN71 1 N71 CONECT HN7A 1 N71 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H77 1 C77 CONECT H79 1 C79 CONECT H83 1 C83 CONECT H83A 1 C83 CONECT H84 1 C84 CONECT H84A 1 C84 END HET EM1 125 HETSYN EM1 CEM-101 HETNAM EM1 (3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-1-{4-[4-(3-aminophe HETNAM 2 EM1 nyl)-1H-1,2,3-triazol-1-yl]butyl}-4-ethyl-7-fluoro-11-m HETNAM 3 EM1 ethoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxotetr HETNAM 4 EM1 adecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10- HETNAM 5 EM1 yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyr HETNAM 6 EM1 anoside FORMUL EM1 C43 H65 F1 N6 O10 RESIDUE EM7 34 CONECT C13 4 N7 H131 H132 H133 CONECT N7 3 C13 C12 H7 CONECT C12 3 N7 O1 C5 CONECT O1 1 C12 CONECT C5 3 C12 N6 C4 CONECT N6 2 C5 C2 CONECT C4 3 C5 N8 N5 CONECT N8 3 C4 H81N H82N CONECT N5 2 C4 C3 CONECT C3 3 N5 C2 H3 CONECT C2 3 N6 C3 C7 CONECT C7 3 C2 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C6 3 C7 C11 H6 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C1 CONECT C1 3 C9 N2 N1 CONECT N2 2 C1 N3 CONECT N3 2 N2 N4 CONECT N4 2 N3 N1 CONECT N1 3 C1 N4 H1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H7 1 N7 CONECT H81N 1 N8 CONECT H82N 1 N8 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H1 1 N1 END HET EM7 34 HETNAM EM7 3-AMINO-N-METHYL-6-[3-(1H-TETRAZOL-5-YL)PHENYL]PYRAZINE HETNAM 2 EM7 -2-CARBOXAMIDE FORMUL EM7 C13 H12 N8 O1 RESIDUE EMA 40 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG H1G CONECT O2G 1 PG CONECT O3G 2 PG H3G CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A C5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PB PA CONECT C5' 4 PA O5' H5'1 H5'2 CONECT O5' 2 C5' C4' CONECT C4' 4 O5' C1' H4'1 H4'2 CONECT C1' 4 C4' N9 H1'1 H1'2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1G 1 O1G CONECT H3G 1 O3G CONECT H2B 1 O2B CONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET EMA 40 HETSYN EMA 9-(2-PHOSPHONYLMETHOXYETHYL)ADENINE DIPHOSPHATE HETNAM EMA (ADENIN-9-YL-ETHOXYMETHYL)-HYDROXYPHOSPHINYL-DIPHOSPHAT HETNAM 2 EMA E FORMUL EMA C8 H14 N5 O10 P3 RESIDUE EMB 16 CONECT C1 4 C2 H13 H12 H11 CONECT C2 4 C1 O1 H22 H21 CONECT O1 2 C2 C3 CONECT C3 3 O1 O2 N1 CONECT O2 1 C3 CONECT N1 3 C3 C4 H1 CONECT C4 4 N1 H43 H42 H41 CONECT H13 1 C1 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H1 1 N1 CONECT H43 1 C4 CONECT H42 1 C4 CONECT H41 1 C4 END HET EMB 16 HETNAM EMB METHYL-CARBAMIC ACID ETHYL ESTER FORMUL EMB C4 H9 N1 O2 RESIDUE EMC 8 CONECT HG 1 C1 CONECT C1 4 HG C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET EMC 8 HETNAM EMC ETHYL MERCURY ION FORMUL EMC C2 H5 Hg1 1+ RESIDUE EMD 53 CONECT S1 2 C2 C6 CONECT C2 3 S1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 N4 H3 CONECT N4 2 N3 C5 CONECT C5 3 N4 C6 C8 CONECT C6 4 S1 C5 C7 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C17 CONECT C11 3 C10 C12 N14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT N14 3 C11 C15 C18 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C10 C16 H171 H172 CONECT C18 3 N14 O18 C19 CONECT O18 1 C18 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O21 C22 CONECT O21 2 C21 C25 CONECT C22 3 C21 O22 C23 CONECT O22 2 C22 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 O21 H251 H252 H253 CONECT C26 4 O22 H261 H262 H263 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET EMD 53 HETNAM EMD 5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLI HETNAM 2 EMD N-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE FORMUL EMD C22 H23 N3 O4 S1 RESIDUE EME 22 CONECT C7 4 N2 H1 H2 H3 CONECT N2 3 C7 CA H4 CONECT CA 4 N2 C CB H6 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H7 H8 CONECT CG 4 CB CD H9 H10 CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD H11 CONECT OXT 2 C H12 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 N2 CONECT H6 1 CA CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CG CONECT H10 1 CG CONECT H11 1 OE1 CONECT H12 1 OXT END HET EME 22 HETNAM EME N-methyl-L-glutamic acid FORMUL EME C6 H11 N1 O4 RESIDUE EMF 33 CONECT O9 1 C9 CONECT C9 3 O9 O10 C8 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C8 4 C9 C14 C7 H8 CONECT C14 4 C8 C7 H141 H142 CONECT C7 4 C8 C14 C1 H7 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C13 CONECT C13 4 O3 H131 H132 H133 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 O4 CONECT O4 2 C4 HO4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H8 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO4 1 O4 END HET EMF 33 HETNAM EMF ethyl (1S,2S)-2-(4-hydroxy-3-methoxyphenyl)cyclopropane HETNAM 2 EMF carboxylate FORMUL EMF C13 H16 O4 RESIDUE EMH 70 CONECT C4 3 C6 C2 H4 CONECT C5 3 C6 C18 C3 CONECT C6 3 C4 C5 H6 CONECT C7 3 C8 C2 C16 CONECT C8 3 C7 C17 N9 CONECT C10 3 C12 C11 N25 CONECT C13 3 C15 C11 H13 CONECT C15 3 C13 C14 C16 CONECT C17 4 C8 C21 C22 C14 CONECT C21 4 C17 H21 H21A H21B CONECT C22 4 C17 H22 H22A H22B CONECT C24 4 C23 H24 H24A H24B CONECT C26 4 C28 C27 N31 H26 CONECT C28 4 C26 C30 H28 H28A CONECT N19 1 C18 CONECT C18 2 C5 N19 CONECT C3 3 C5 C1 H3 CONECT C1 3 C3 C2 N9 CONECT C2 3 C4 C7 C1 CONECT N9 3 C8 C1 H9 CONECT C14 3 C15 C17 C12 CONECT C16 3 C7 C15 O20 CONECT O20 1 C16 CONECT C12 3 C10 C14 H12 CONECT C11 3 C10 C13 C23 CONECT C23 4 C24 C11 H23 H23A CONECT N25 3 C10 C29 C30 CONECT C29 4 N25 C27 H29 H29A CONECT C27 4 C26 C29 H27 H27A CONECT C30 4 C28 N25 H30 H30A CONECT N31 3 C26 C32 C33 CONECT C32 4 N31 C34 H32 H32A CONECT C34 4 C32 O36 H34 H34A CONECT O36 2 C34 C35 CONECT C35 4 O36 C33 H35 H35A CONECT C33 4 N31 C35 H33 H33A CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H9 1 N9 END HET EMH 70 HETNAM EMH 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-y HETNAM 2 EMH l]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitr HETNAM 3 EMH ile FORMUL EMH C30 H34 N4 O2 RESIDUE EMJ 47 CONECT C2 3 C3 C7 O9 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 O10 CONECT C5 3 C4 C6 O8 CONECT C6 3 C5 C7 H1 CONECT C7 3 C2 C6 O11 CONECT O8 1 C5 CONECT O9 1 C2 CONECT O10 2 C4 H2 CONECT O11 2 C7 H3 CONECT C12 4 C3 C13 H4 H25 CONECT C13 4 C12 C14 H5 H26 CONECT C14 4 C13 C15 H6 H7 CONECT C15 4 C14 C16 H8 H9 CONECT C16 4 C15 C17 H10 H11 CONECT C17 4 C16 C18 H12 H13 CONECT C18 4 C17 C19 H14 H15 CONECT C19 4 C18 C20 H16 H17 CONECT C20 4 C19 C21 H18 H19 CONECT C21 4 C20 C22 H20 H21 CONECT C22 4 C21 H22 H23 H24 CONECT H1 1 C6 CONECT H2 1 O10 CONECT H3 1 O11 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C12 CONECT H26 1 C13 END HET EMJ 47 HETNAM EMJ 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione FORMUL EMJ C17 H26 O4 RESIDUE EMK 162 CONECT C1 3 C2 O70 O75 CONECT F1 1 C84 CONECT S1 4 C89 C92 O94 O95 CONECT C2 4 C1 C3 C16 H2 CONECT C3 4 C2 C4 O71 H3 CONECT C4 4 C3 C5 C17 H4 CONECT C5 4 C4 C6 O42 H5 CONECT C6 4 C5 C7 C18 O72 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C19 H8 CONECT C9 4 C8 N9 H9 H9A CONECT N9 3 C9 C12 C38 CONECT C10 4 C21 O71 O78 H10 CONECT C12 4 N9 C13 C20 H12 CONECT C13 4 C12 C14 O73 H13 CONECT C14 4 C13 C15 C23 O74 CONECT C15 4 C14 C24 O75 H15 CONECT C16 4 C2 H16 H16A H16B CONECT C17 4 C4 H17 H17A H17B CONECT C18 4 C6 H18 H18A H18B CONECT C19 4 C8 H19 H19A H19B CONECT C20 4 C12 H20 H20A H20B CONECT C21 4 C10 C26 H21 H21A CONECT C23 4 C14 H23 H23A H23B CONECT C24 4 C15 C25 H24 H351 CONECT C25 4 C24 H25 H25A H381 CONECT C26 4 C21 C28 C34 O76 CONECT C28 4 C26 C30 O77 H28 CONECT C30 4 C28 C32 O78 H30 CONECT C32 4 C30 H32 H32A H32B CONECT C34 4 C26 H34 H34A H34B CONECT C35 4 O76 H35 H35A H35B CONECT C38 4 N9 H38 H38A H38B CONECT C39 4 C40 O41 O42 H39 CONECT C40 4 C39 C43 O44 H40 CONECT O41 2 C39 C47 CONECT O42 2 C5 C39 CONECT C43 4 C40 C45 N46 H43 CONECT O44 2 C40 HO44 CONECT C45 4 C43 C47 H45 H45A CONECT N46 3 C43 C50 C81 CONECT C47 4 O41 C45 C48 H47 CONECT C48 4 C47 H48 H48A H48B CONECT C50 4 N46 H50 H50A H50B CONECT O70 1 C1 CONECT O71 2 C3 C10 CONECT O72 2 C6 HO72 CONECT O73 2 C13 HO73 CONECT O74 2 C14 HO74 CONECT O75 2 C1 C15 CONECT O76 2 C26 C35 CONECT O77 2 C28 HO77 CONECT O78 2 C10 C30 CONECT C81 4 N46 C82 H81 H81A CONECT N81 3 N82 C83 C93 CONECT C82 4 C81 C94 H82 H82A CONECT N82 2 N81 N83 CONECT C83 4 N81 C84 C85 H83 CONECT N83 2 N82 C95 CONECT C84 4 F1 C83 H84 H84A CONECT C85 4 C83 C86 O96 H85 CONECT C86 3 C85 C87 C91 CONECT C87 3 C86 C88 H87 CONECT C88 3 C87 C89 H88 CONECT C89 3 S1 C88 C90 CONECT C90 3 C89 C91 H90 CONECT C91 3 C86 C90 H91 CONECT C92 4 S1 H92 H92A H92B CONECT C93 3 N81 C95 H93 CONECT C94 4 C82 C95 H94 H94A CONECT O94 1 S1 CONECT C95 3 N83 C93 C94 CONECT O95 1 S1 CONECT O96 2 C85 HO96 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H351 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H381 1 C25 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H43 1 C43 CONECT HO44 1 O44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H50B 1 C50 CONECT HO72 1 O72 CONECT HO73 1 O73 CONECT HO74 1 O74 CONECT HO77 1 O77 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H82 1 C82 CONECT H82A 1 C82 CONECT H83 1 C83 CONECT H84 1 C84 CONECT H84A 1 C84 CONECT H85 1 C85 CONECT H87 1 C87 CONECT H88 1 C88 CONECT H90 1 C90 CONECT H91 1 C91 CONECT H92 1 C92 CONECT H92A 1 C92 CONECT H92B 1 C92 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H94A 1 C94 CONECT HO96 1 O96 END HET EMK 162 HETNAM EMK (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-tri HETNAM 2 EMK hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-[(3,4,6- HETNAM 3 EMK trideoxy-3-{[3-(1-{(1S,2R)-1-(fluoromethyl)-2-hydroxy-2 HETNAM 4 EMK -[4-(methylsulfonyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl HETNAM 5 EMK )propyl](methyl)amino}-beta-D-xylo-hexopyranosyl)oxy]-1 HETNAM 6 EMK -oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl- HETNAM 7 EMK 3-O-methyl-alpha-L-ribo-hexopyranoside FORMUL EMK C52 H88 F1 N5 O15 S1 RESIDUE EML 56 CONECT C1 3 C7 C8 C10 CONECT N1 3 C5 C11 HN1 CONECT O1 2 C17 HO1 CONECT S1 2 N6 C11 CONECT C2 3 C3 N3 H2 CONECT N2 2 C6 C9 CONECT C3 3 C2 N7 C19 CONECT N3 3 C2 C6 C7 CONECT C4 4 N8 C16 H4 H5 CONECT N4 3 N5 C10 HN4 CONECT C5 3 N1 C6 N7 CONECT N5 2 N4 C8 CONECT C6 3 N2 N3 C5 CONECT N6 2 S1 C14 CONECT C7 3 C1 N3 C9 CONECT N7 2 C3 C5 CONECT C8 3 C1 N5 H8 CONECT N8 3 C4 C13 C15 CONECT C9 3 N2 C7 H9 CONECT C10 3 C1 N4 H10 CONECT C11 3 N1 S1 C12 CONECT C12 3 C11 C14 H12 CONECT C13 4 N8 C14 H13 H13A CONECT C14 3 N6 C12 C13 CONECT C15 4 N8 C17 C18 C20 CONECT C16 4 C4 H16 H16A H15 CONECT C17 4 O1 C15 H17 H17A CONECT C18 4 C15 H18 H18A H18B CONECT C19 4 C3 H19 H19A H19B CONECT C20 4 C15 H20 H20A H20B CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C4 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET EML 56 HETSYN EML SCH 1473759 HETNAM EML 2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a HETNAM 2 EML ]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-met HETNAM 3 EML hylpropan-1-ol FORMUL EML C20 H26 N8 O1 S1 RESIDUE EMM 14 CONECT C1 3 N C3 H1 CONECT C2 4 N H2C1 H2C2 H2C3 CONECT C 3 O N OXT CONECT O 1 C CONECT N 3 C1 C2 C CONECT C3 3 C1 H3C1 H3C2 CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT HXT 1 OXT END HET EMM 14 HETSYN EMM N,N-ETHYLMETHYLCARBAMATE HETNAM EMM [METHYL(VINYL)AMINO]METHANOL FORMUL EMM C4 H7 N1 O2 RESIDUE EMN 37 CONECT CAA 4 OAJ HAA HAAA HAAB CONECT CAB 4 CAM HAB HABA HABB CONECT CAC 4 CAN HAC HACA HACB CONECT NAD 3 CAM HNAD HNAA CONECT CAE 4 CAF OAJ HAE HAEA CONECT CAF 4 CAE OAK HAF HAFA CONECT CAG 4 OAL CAM HAG HAGA CONECT CAH 4 OAK CAN HAH HAHA CONECT CAI 4 OAL CAN HAI HAIA CONECT OAJ 2 CAA CAE CONECT OAK 2 CAF CAH CONECT OAL 2 CAG CAI CONECT CAM 4 CAB NAD CAG HAM CONECT CAN 4 CAC CAH CAI HAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAM 1 CAM CONECT HAN 1 CAN END HET EMN 37 HETNAM EMN (2S)-1-{[(2S)-3-(2-methoxyethoxy)-2-methylpropyl]oxy}pr HETNAM 2 EMN opan-2-amine FORMUL EMN C10 H23 N1 O3 RESIDUE EMO 30 CONECT C1 3 O1 C2 C20 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 H101 H102 H103 CONECT C16 3 C9 C17 H16 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 H17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H16 1 C16 CONECT H17 1 O17 END HET EMO 30 HETSYN EMO EMODIN HETNAM EMO 3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE FORMUL EMO C15 H10 O5 RESIDUE EMP 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT C6 4 C7 N4 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 O3 H81 H82 H83 CONECT O1 2 C1 HO1 CONECT O3 2 C3 C8 CONECT N4 3 C4 C6 HN4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO1 1 O1 CONECT HN4 1 N4 END HET EMP 29 HETNAM EMP 2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHYL ALPHA-L-THREO-PEN HETNAM 2 EMP TOPYRANOSIDE FORMUL EMP C8 H17 N1 O3 RESIDUE EMQ 65 CONECT N1 3 C26 C27 HN1 CONECT C2 3 C3 C5 C22 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C4 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C11 C16 H9 CONECT C10 4 C6 C11 O15 H10 CONECT C11 4 C9 C10 C12 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 O15 C26 H14 CONECT O15 2 C10 C14 CONECT C16 3 C9 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C2 F23 F24 F25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT C26 4 N1 C14 H26 H26A CONECT C27 3 N1 N28 O29 CONECT N28 3 C27 C30 HN28 CONECT O29 1 C27 CONECT C30 4 N28 C31 H30 H30A CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 H33 H33A H33B CONECT C34 4 N32 H34 H34A H34B CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET EMQ 65 HETNAM EMQ 1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-pheny HETNAM 2 EMQ l-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyran HETNAM 3 EMQ o[3,2-c]quinolin-2-yl]methyl}urea FORMUL EMQ C25 H31 F3 N4 O2 RESIDUE EMR 23 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C1' CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C1' 4 N4 C2' H1'1 H1'2 CONECT C2' 4 C1' N2' H2'1 H2'2 CONECT N2' 3 C2' HN21 HN22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN21 1 N2' CONECT HN22 1 N2' END HET EMR 23 HETNAM EMR N-AMINOETHYLMORPHOLINE FORMUL EMR C6 H14 N2 O1 RESIDUE EMT 23 CONECT SD 2 HG CE1 CONECT HG 2 SD C1 CONECT C1 4 HG C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT CE1 3 SD CD1 CZ CONECT CD1 3 CE1 CG1 HD1 CONECT CG1 3 CD1 CD2 HG1 CONECT CD2 3 CG1 CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CG CONECT CG 3 CZ OD2 OD1 CONECT OD2 2 CG HO CONECT OD1 1 CG CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HD1 1 CD1 CONECT HG1 1 CG1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HO 1 OD2 END HET EMT 23 HETNAM EMT 2-(ETHYLMERCURI-THIO)-BENZOIC ACID FORMUL EMT C9 H10 Hg1 O2 S1 RESIDUE EMU 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N10 CONECT C9 4 C10 N10 H9C1 H9C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N10 3 C6 C9 H10 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H10 1 N10 END HET EMU 28 HETSYN EMU BENZYLAMINOPURINE HETNAM EMU N-BENZYL-9H-PURIN-6-AMINE FORMUL EMU C12 H11 N5 RESIDUE EN1 21 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 3 C1 C3 O4 CONECT O2 2 C1 H81 CONECT C3 3 C2 C4 H3 CONECT O3 2 C7 HO3 CONECT C4 3 C3 C5 C9 CONECT O4 2 C2 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 O3 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H81 1 O2 END HET EN1 21 HETNAM EN1 (2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid FORMUL EN1 C9 H8 O4 RESIDUE EN5 89 CONECT C 4 N C1 H HA CONECT N 3 C HN HNA CONECT O 1 C9 CONECT C1 4 C C2 H1 H1A CONECT N1 3 C9 C10 HN1 CONECT O1 2 C11 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C12 C13 HN2 CONECT O2 1 C12 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C17 HN3 HN3A CONECT O3 1 C18 CONECT C4 4 C3 C5 H4 H4A CONECT N4 3 C18 C19 HN4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 O N1 C8 CONECT C10 4 N1 C11 C12 H10 CONECT C11 4 O1 C10 H11 H11A CONECT C12 3 N2 O2 C10 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 N3 C16 H17 H17A CONECT C18 3 O3 N4 C13 CONECT C19 4 N4 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 C26 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C21 C25 H26 H26A CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 END HET EN5 89 HETNAM EN5 N-(10-aminodecanoyl)-L-seryl-N-(2-cyclohexylethyl)-L-ly HETNAM 2 EN5 sinamide FORMUL EN5 C27 H53 N5 O4 RESIDUE ENA 73 CONECT N1 3 C2 C6 C10 CONECT O1 1 P1 CONECT P1 4 O1 O2 O3 O5' CONECT C2 3 N1 N3 H2 CONECT O2 2 P1 P2 CONECT P2 4 O2 O4 O5 O6 CONECT N3 2 C2 C8 CONECT O3 1 P1 CONECT C4 3 N7 N9 H4 CONECT O4 2 P2 C6' CONECT C5 3 C6 N7 C8 CONECT O5 1 P2 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 C9 HN6 CONECT O6 1 P2 CONECT N7 2 C4 C5 CONECT C8 3 N3 C5 N9 CONECT C9 3 N6 C10 H9 CONECT N9 3 C4 C8 C1' CONECT C0' 4 C8' O8' C9' H0' CONECT C1' 4 N9 C2' O2' H1' CONECT C10 3 N1 C9 H10 CONECT N11 3 C12 C16 C9' CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 H16 CONECT C17 3 C13 N17 O17 CONECT N17 3 C17 HN17 HN1A CONECT O17 1 C17 CONECT C2' 4 C1' C3' O4' H2' CONECT O2' 2 C1' C4' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O2' C3' C5' H4' CONECT O4' 2 C2' HO4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1 C5' CONECT C6' 4 O4 C7' H6' H6'A CONECT O6' 2 C7' C9' CONECT C7' 4 C6' O6' C8' H7' CONECT O7' 2 C8' HO7' CONECT C8' 4 C0' C7' O7' H8' CONECT O8' 2 C0' HO8' CONECT C9' 4 C0' N11 O6' H9' CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H0' 1 C0' CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H7' 1 C7' CONECT HO7' 1 O7' CONECT H8' 1 C8' CONECT HO8' 1 O8' CONECT H9' 1 C9' END HET ENA 73 HETNAM ENA ETHENO-NAD FORMUL ENA C23 H27 N7 O14 P2 RESIDUE ENB 82 CONECT C1 4 C2 N1 C15 H1 CONECT C2 3 C1 C26 H2 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 C4 O1 CONECT C4 4 C3 N2 C5 H4 CONECT O1 1 C3 CONECT N2 3 C4 C11 HN2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 N2 C12 O2 CONECT C12 4 C11 N3 C20 H12 CONECT O2 1 C11 CONECT N3 3 C12 C13 HN3 CONECT C13 3 N3 O3 O4 CONECT O3 2 C13 C14 CONECT O4 1 C13 CONECT C14 4 O3 C23 C24 C25 CONECT C15 4 C1 C16 H151 H152 CONECT C16 4 C15 C17 C19 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N4 H181 H182 CONECT N4 3 C18 C19 HN4 CONECT C19 3 C16 N4 O5 CONECT O5 1 C19 CONECT C20 4 C12 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C23 4 C14 H231 H232 H233 CONECT C24 4 C14 H241 H242 H243 CONECT C25 4 C14 H251 H252 H253 CONECT C26 3 C2 C27 H26 CONECT C27 3 C26 O6 O7 CONECT O6 2 C27 C28 CONECT O7 1 C27 CONECT C28 4 O6 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN4 1 N4 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET ENB 82 HETSYN ENB (E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METH HETSYN 2 ENB YL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLI HETSYN 3 ENB DIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER HETNAM ENB ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VA HETNAM 2 ENB LYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLI HETNAM 3 ENB DIN-3-YL]PENT-2-ENOATE FORMUL ENB C29 H42 N4 O7 RESIDUE ENC 10 CONECT C 2 N H CONECT N 2 C C1 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ENC 10 HETNAM ENC ETHYL ISOCYANIDE FORMUL ENC C3 H6 N1 1+ RESIDUE END 48 CONECT OAB 2 CAP HAB CONECT CAP 4 OAB CAF CAS HAP CONECT CAF 3 CAP CAG HAF CONECT CAG 3 CAF CAQ HAG CONECT CAQ 4 CAG OAM CAT HAQ CONECT OAM 2 CAQ CAX CONECT CAX 4 OAM CAR CAV HAX CONECT CAR 4 CAX OAC CAW HAR CONECT OAC 2 CAR HAC CONECT CAW 4 CAR OAL CAU HAW CONECT OAL 2 CAW CAH CONECT CAH 4 OAL CAD HAH1 HAH2 CONECT CAD 3 CAH CAE HAD CONECT CAE 3 CAD CAJ HAE CONECT CAJ 4 CAE CAU HAJ1 HAJ2 CONECT CAU 4 CAW CAJ OAO HAU CONECT OAO 2 CAU CAV CONECT CAV 4 CAX OAO CAK HAV CONECT CAK 4 CAV CAT HAK1 HAK2 CONECT CAT 4 CAQ CAK OAN HAT CONECT OAN 2 CAT CAS CONECT CAS 4 CAP OAN CAI HAS CONECT CAI 4 CAS OAA HAI1 HAI2 CONECT OAA 2 CAI HAA CONECT HAA 1 OAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAV 1 CAV CONECT HAU 1 CAU CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAW 1 CAW CONECT HAR 1 CAR CONECT HAC 1 OAC CONECT HAX 1 CAX CONECT HAQ 1 CAQ CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAP 1 CAP CONECT HAB 1 OAB END HET END 48 HETNAM END 1,6:5,9:8,12:11,16-TETRAANHYDRO-2,3,4,10,13,14-HEXADEOX HETNAM 2 END Y-D-GLYCERO-D-ALLO-D-GULO-HEPTADECA-2,13-DIENITOL FORMUL END C17 H24 O7 RESIDUE ENE 60 CONECT OAB 2 CAT HAB CONECT CAT 4 OAB CAG CAX HAT CONECT CAG 3 CAT CAF HAG CONECT CAF 3 CAG CAM HAF CONECT CAM 4 CAF CAY HAM1 HAM2 CONECT CAY 4 CAM OAR CAU HAY CONECT OAR 2 CAY CAZ CONECT CAZ 4 OAR CAN CAV HAZ CONECT CAN 4 CAZ CBB HAN1 HAN2 CONECT CBB 4 CAN OAS CBD HBB CONECT OAS 2 CBB CBA CONECT CBA 4 OAS CAL CBC HBA CONECT CAL 4 CBA CAE HAL1 HAL2 CONECT CAE 3 CAL CAD HAE CONECT CAD 3 CAE CAJ HAD CONECT CAJ 4 CAD OAO HAJ1 HAJ2 CONECT OAO 2 CAJ CBC CONECT CBC 4 CBA OAO CAW HBC CONECT CAW 4 CBC OAC CBD HAW CONECT OAC 2 CAW HAC CONECT CBD 4 CBB CAW OAQ HBD CONECT OAQ 2 CBD CAV CONECT CAV 4 CAZ OAQ CAI HAV CONECT CAI 3 CAV CAH HAI CONECT CAH 3 CAI CAU HAH CONECT CAU 4 CAY CAH OAP HAU CONECT OAP 2 CAU CAX CONECT CAX 4 CAT OAP CAK HAX CONECT CAK 4 CAX OAA HAK1 HAK2 CONECT OAA 2 CAK HAA CONECT HAA 1 OAA CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAX 1 CAX CONECT HAU 1 CAU CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAV 1 CAV CONECT HBD 1 CBD CONECT HAW 1 CAW CONECT HAC 1 OAC CONECT HBC 1 CBC CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAT 1 CAT CONECT HAB 1 OAB END HET ENE 60 HETNAM ENE (4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10 HETNAM 2 ENE ,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4 HETNAM 3 ENE ,9,20-TRIENITOL FORMUL ENE C22 H30 O8 RESIDUE ENF 130 CONECT C 4 N C1 H HA CONECT N 3 C C27 HN CONECT O 1 C9 CONECT C1 4 C C2 H1 H1A CONECT N1 3 C9 C10 HN1 CONECT O1 2 C11 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C12 C13 HN2 CONECT O2 1 C12 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C17 HN3 HN3A CONECT O3 1 C18 CONECT C4 4 C3 C5 H4A H4B CONECT N4 3 C18 C19 HN4 CONECT C5 4 C4 C6 H5A H5B CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 O N1 C8 CONECT C10 4 N1 C11 C12 H10 CONECT C11 4 O1 C10 H11 H11A CONECT C12 3 N2 O2 C10 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 N3 C16 H17 H17A CONECT C18 3 O3 N4 C13 CONECT C19 4 N4 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 C26 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C21 C25 H26 H26A CONECT C27 3 N O28 C29 CONECT O28 1 C27 CONECT C29 4 C27 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36A H36B CONECT C37 4 C36 C38 H37A H37B CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 H41 H41A H41B CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H4B 1 C4 CONECT H5B 1 C5 END HET ENF 130 HETNAM ENF N-{(5E)-10-[(9E)-tetradec-9-enoylamino]dec-5-enoyl}-L-s HETNAM 2 ENF eryl-N-(2-cyclohexylethyl)-L-lysinamide FORMUL ENF C41 H79 N5 O5 RESIDUE ENH 24 CONECT CL1 1 C11 CONECT CL2 1 C12 CONECT CL3 1 C5 CONECT CL 1 C10 CONECT CL8 1 C8 CONECT CL9 1 C8 CONECT C11 3 CL1 C12 C10 CONECT C12 3 CL2 C11 C5 CONECT C5 4 CL3 C12 C C8 CONECT C 4 C5 C9 C7 H1 CONECT C9 4 C C10 C6 H91 CONECT C10 4 CL C11 C9 C8 CONECT C8 4 CL8 CL9 C5 C10 CONECT N 3 C6 C7 CN CONECT C6 3 C9 N O CONECT O 1 C6 CONECT C7 3 C N O1 CONECT O1 1 C7 CONECT CN 4 N H11 H12 H13 CONECT H1 1 C CONECT H91 1 C9 CONECT H11 1 CN CONECT H12 1 CN CONECT H13 1 CN END HET ENH 24 HETNAM ENH 1,7,8,9,10,10-HEXACHLORO-4-METHYL-4-AZA-TRICYCLO[5.2.1. HETNAM 2 ENH 0(2,6)]DEC-8-ENE-3,5-DIONE FORMUL ENH C10 H5 Cl6 N1 O2 RESIDUE ENL 23 CONECT O2 1 C8 CONECT C8 3 O2 O5 C4 CONECT O5 2 C8 HO5 CONECT C4 4 C8 C6 C3 H4 CONECT C6 4 C4 C5 O1 H6 CONECT C5 4 C6 C1 H5 H5A CONECT O1 2 C6 C2 CONECT C3 4 C4 C7 C2 H3 CONECT C7 3 C3 O4 O3 CONECT O4 1 C7 CONECT O3 2 C7 HO3 CONECT C2 4 O1 C3 C1 H2 CONECT C1 4 C5 C2 H1 H1A CONECT HO5 1 O5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 END HET ENL 23 HETSYN ENL Endothall HETNAM ENL (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxyl HETNAM 2 ENL ic acid FORMUL ENL C8 H10 O5 RESIDUE ENM 68 CONECT C23 3 C24 C22 H23 CONECT C24 3 C23 F2 C25 CONECT F2 1 C24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 F1 C27 CONECT F1 1 C26 CONECT C27 3 C26 C22 H27 CONECT C22 3 C23 C27 C21 CONECT C21 4 C22 O03 H211 H212 CONECT O03 2 C21 C20 CONECT C20 4 O03 C19 H201 H202 CONECT C19 4 C20 C12 H191 H192 CONECT C12 4 C19 C13 C11 C17 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C10 H141 H142 CONECT C10 4 C14 C05 C09 H10 CONECT C05 4 C10 C18 C06 C04 CONECT C18 4 C05 H181 H182 H183 CONECT C06 4 C05 C01 H061 H062 CONECT C01 4 C06 C02 H011 H012 CONECT C02 3 C01 O02 C03 CONECT O02 1 C02 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C05 C03 C07 H04 CONECT C07 4 C04 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C10 C08 C11 H09 CONECT C11 4 C12 C09 C15 H11 CONECT C15 4 C11 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C12 C16 O01 H17 CONECT O01 2 C17 HO01 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H10 1 C10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H04 1 C04 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO01 1 O01 END HET ENM 68 HETNAM ENM (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)O HETNAM 2 ENM XY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPEN HETNAM 3 ENM TA[A]PHENANTHREN-3-ONE FORMUL ENM C27 H36 F2 O3 RESIDUE ENO 21 CONECT O4 1 C2 CONECT C9 3 C8 C4 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 O3 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C9 C5 C3 CONECT O3 2 C7 HO3 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 O4 C3 C1 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO1 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO1 1 O1 END HET ENO 21 HETSYN ENO HPP HETNAM ENO 3-(4-HYDROXY-PHENYL)PYRUVIC ACID FORMUL ENO C9 H8 O4 RESIDUE ENP 66 CONECT P1 4 O1 O2 O5' O3 CONECT O1 2 P1 HO1 CONECT O2 1 P1 CONECT O5' 2 P1 C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' P3 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 C1 CONECT N1 3 C6 C2 C9 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O3 2 P1 P2 CONECT P2 4 O3 O4 O5 O9' CONECT O4 2 P2 HO4 CONECT O5 1 P2 CONECT O9' 2 P2 C0' CONECT C0' 4 O9' C9' H0'1 H0'2 CONECT C9' 4 C0' O8' C8' H9' CONECT O8' 2 C9' C6' CONECT C8' 4 C9' O7' C7' H8' CONECT O7' 2 C8' HO'7 CONECT C7' 4 C8' O6' C6' H7' CONECT O6' 2 C7' HO'6 CONECT C6' 4 O8' C7' O6 H6' CONECT P3 4 O2' O7 O8 O9 CONECT O7 2 P3 HO7 CONECT O8 2 P3 HO8 CONECT O9 1 P3 CONECT C1 3 N6 C9 H1 CONECT C9 3 N1 C1 H9 CONECT O6 2 C6' HO6 CONECT HO1 1 O1 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H0'1 1 C0' CONECT H0'2 1 C0' CONECT H9' 1 C9' CONECT H8' 1 C8' CONECT HO'7 1 O7' CONECT H7' 1 C7' CONECT HO'6 1 O6' CONECT H6' 1 C6' CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H1 1 C1 CONECT H9 1 C9 CONECT HO6 1 O6 END HET ENP 66 HETNAM ENP ETHENO-NADP FORMUL ENP C17 H24 N5 O17 P3 RESIDUE ENQ 60 CONECT N1 3 C2 C6 C10 CONECT O1 1 P1 CONECT P1 4 O1 O2 O3 O5' CONECT C2 3 N1 N3 H2 CONECT O2 2 P1 P2 CONECT P2 4 O2 O4 O5 O6 CONECT N3 2 C2 C8 CONECT O3 1 P1 CONECT C4 3 N7 N9 H4 CONECT O4 2 P2 C6' CONECT C5 3 C6 N7 C8 CONECT O5 1 P2 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 C9 HN6 CONECT O6 1 P2 CONECT N7 2 C4 C5 CONECT O7 2 C9' HO7 CONECT C8 3 N3 C5 N9 CONECT C9 3 N6 C10 H9 CONECT N9 3 C4 C8 C1' CONECT C0' 4 C8' O8' C9' H0' CONECT C1' 4 N9 C2' O2' H1' CONECT C10 3 N1 C9 H10 CONECT C2' 4 C1' C3' O4' H2' CONECT O2' 2 C1' C4' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O2' C3' C5' H4' CONECT O4' 2 C2' HO4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1 C5' CONECT C6' 4 O4 C7' H6' H6'A CONECT O6' 2 C7' C9' CONECT C7' 4 C6' O6' C8' H7' CONECT O7' 2 C8' HO7' CONECT C8' 4 C0' C7' O7' H8' CONECT O8' 2 C0' HO8' CONECT C9' 4 O7 C0' O6' H9' CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H0' 1 C0' CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H7' 1 C7' CONECT HO7' 1 O7' CONECT H8' 1 C8' CONECT HO8' 1 O8' CONECT H9' 1 C9' CONECT HO7 1 O7 END HET ENQ 60 HETNAM ENQ [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin HETNAM 2 ENQ -6-ium-3-yl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] HETNAM 3 ENQ [(2R,3S,4R,5R)-3,4-dihydroxy-5-oxidanidyl-oxolan-2-yl]m HETNAM 4 ENQ ethyl phosphate FORMUL ENQ C17 H22 N5 O14 P2 1- RESIDUE ENS 65 CONECT C1 2 C11 N26 CONECT C2 3 C3 C4 H2 CONECT C3 3 C2 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C7 CL36 CONECT C6 3 C5 N27 H6 CONECT C7 3 C3 C5 C8 CONECT C8 3 C7 C9 N27 CONECT C9 3 C4 C8 N30 CONECT C10 3 C23 N28 O32 CONECT C11 3 C1 C12 C13 CONECT C12 3 C11 N30 N31 CONECT C13 3 C11 O33 O35 CONECT C14 3 C25 N29 O34 CONECT C15 4 C16 C19 H15 H15A CONECT C16 4 C15 C20 H16 H16A CONECT C17 4 C18 C21 H17 H17A CONECT C18 4 C17 C22 H18 H18A CONECT C19 4 C15 C23 H19 H19A CONECT C20 4 C16 N28 H20 H20A CONECT C21 4 C17 N29 H21 H21A CONECT C22 4 C18 N29 H22 H22A CONECT C23 4 C10 C19 N31 H23 CONECT C24 4 O35 H24 H24A H24B CONECT C25 4 C14 N28 H25 H25A CONECT N26 1 C1 CONECT N27 3 C6 C8 HN27 CONECT N28 3 C10 C20 C25 CONECT N29 3 C14 C21 C22 CONECT N30 3 C9 C12 H29 CONECT N31 3 C12 C23 HN31 CONECT O32 1 C10 CONECT O33 1 C13 CONECT O34 1 C14 CONECT O35 2 C13 C24 CONECT CL36 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN27 1 N27 CONECT HN31 1 N31 CONECT H29 1 N30 END HET ENS 65 HETSYN ENS methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3 HETSYN 2 ENS -{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3- HETSYN 3 ENS yl]amino}prop-2-enoate HETNAM ENS methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3 HETNAM 2 ENS -{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3- HETNAM 3 ENS yl]amino}acrylate FORMUL ENS C25 H29 Cl1 N6 O4 RESIDUE ENT 49 CONECT O6 2 S1 HO6 CONECT S1 4 O6 O4 O5 N1 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N1 3 S1 C5 HN1 CONECT C5 3 N1 C4 C2 CONECT C4 3 C5 C1 H4 CONECT C1 3 C4 C3 H1 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C8 C3 CONECT C8 4 C6 N2 H81 H82 CONECT N2 3 C8 C9 C11 CONECT C9 4 N2 C10 C7 H9 CONECT C10 3 C9 O3 N3 CONECT O3 1 C10 CONECT N3 3 C10 C16 HN3 CONECT C16 4 N3 H161 H162 H163 CONECT C7 4 C9 C3 H71 H72 CONECT C3 3 C1 C6 C7 CONECT C11 3 N2 O1 O2 CONECT O1 1 C11 CONECT O2 2 C11 C12 CONECT C12 4 O2 C15 C14 C13 CONECT C15 4 C12 H151 H152 H153 CONECT C14 4 C12 H141 H142 H143 CONECT C13 4 C12 H131 H132 H133 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HN3 1 N3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET ENT 49 HETNAM ENT 3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI HETNAM 2 ENT NOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER FORMUL ENT C16 H23 N3 O6 S1 RESIDUE ENV 47 CONECT C2 3 C3 C4 O5 CONECT C3 4 C2 F4 H3 H3A CONECT C4 4 C2 C6 H4 H4A CONECT F4 1 C3 CONECT O5 1 C2 CONECT C6 4 C4 C7 H6 H6A CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O11 CONECT C10 4 C9 C8 H10 H10A CONECT O11 1 C9 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT C8 4 C10 N2 H12 H13 CONECT H10 1 C10 CONECT N2 3 C8 C91 H14 CONECT C91 3 N2 C101 O3 CONECT C101 4 C91 C11 O4 H15 CONECT C11 4 C101 C12 C13 C14 CONECT O3 1 C91 CONECT O4 2 C101 H16 CONECT C12 4 C11 O51 H17 H18 CONECT C13 4 C11 H19 H20 H21 CONECT C14 4 C11 H22 H23 H24 CONECT O51 2 C12 H25 CONECT H4A 1 C4 CONECT H7A 1 C7 CONECT H10A 1 C10 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 N2 CONECT H15 1 C101 CONECT H16 1 O4 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C14 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 O51 END HET ENV 47 HETSYN ENV Fluoroacetyl carba(dethia)-pantetheine HETNAM ENV (2R)-N-{3-[(5-fluoro-4-oxopentyl)amino]-3-oxopropyl}-2, HETNAM 2 ENV 4-dihydroxy-3,3-dimethylbutanamide FORMUL ENV C14 H25 F1 N2 O5 RESIDUE ENW 45 CONECT C2 3 C3 O4 O5 CONECT C3 4 C2 F4 H3 H3A CONECT F4 1 C3 CONECT O4 2 C2 C6 CONECT O5 1 C2 CONECT C6 4 O4 C7 H6 H6A CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O11 CONECT C10 4 C9 C71 H10 H10A CONECT O11 1 C9 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT C71 4 C10 N2 H11 H12 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT N2 3 C71 C8 H101 CONECT C8 3 N2 C91 O41 CONECT H101 1 N2 CONECT C91 4 C8 O51 C101 H13 CONECT O41 1 C8 CONECT O51 2 C91 H14 CONECT C101 4 C91 C11 C12 C13 CONECT C11 4 C101 O6 H15 H16 CONECT C12 4 C101 H17 H18 H19 CONECT C13 4 C101 H20 H21 H22 CONECT O6 2 C11 H23 CONECT H11 1 C71 CONECT H12 1 C71 CONECT H13 1 C91 CONECT H14 1 O51 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 O6 END HET ENW 45 HETSYN ENW Fluoroacetyl oxa(dethia)-pantetheine HETNAM ENW 2-({N-[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-al HETNAM 2 ENW anyl}amino)ethyl fluoroacetate FORMUL ENW C13 H23 F1 N2 O6 RESIDUE ENX 92 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 O29 H5 CONECT C6 4 C5 C7 CL30 H6 CONECT C7 4 C6 C8 O31 H7 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 O45 CONECT C10 4 C9 C11 O32 H10 CONECT C11 4 C10 C12 O33 H11 CONECT C12 4 C11 C13 C34 H12 CONECT C13 3 C12 C14 CL35 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C36 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O24 O37 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 C38 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C40 H27 CONECT C28 3 C27 O46 O47 CONECT O29 2 C5 C42 CONECT CL30 1 C6 CONECT O31 2 C7 H31 CONECT O32 2 C10 H32 CONECT O33 2 C11 H33 CONECT C34 4 C12 H341 H342 H343 CONECT CL35 1 C13 CONECT C36 4 C18 H361 H362 H363 CONECT O37 1 C23 CONECT C38 4 C25 C39 O41 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C27 C39 H401 H402 CONECT O41 2 C38 H41 CONECT C42 3 O29 N43 O44 CONECT N43 3 C42 H431 H432 CONECT O44 1 C42 CONECT O45 1 C9 CONECT O46 1 C28 CONECT O47 2 C28 H47 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H31 1 O31 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 O41 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H47 1 O47 END HET ENX 92 HETNAM ENX ENACYLOXIN IIA FORMUL ENX C33 H45 Cl2 N1 O11 RESIDUE EO9 28 CONECT F15 1 C14 CONECT C14 3 F15 C13 C7 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C11 F9 C7 CONECT F9 1 C8 CONECT C7 3 C14 C8 C5 CONECT C5 3 C7 O6 N4 CONECT O6 1 C5 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 C16 B H3 CONECT C16 4 C3 H161 H162 H163 CONECT B 4 C3 O1 O2 OXO CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT OXO 2 B HXO CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H4 1 N4 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H1 1 O1 CONECT H2 1 O2 CONECT HXO 1 OXO END HET EO9 28 HETNAM EO9 [(1S)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihy HETNAM 2 EO9 droxy-boron FORMUL EO9 C9 H11 B1 F2 N1 O4 1- RESIDUE EOA 22 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N1 H81 H82 CONECT N1 3 C8 C9 HN1 CONECT C9 3 N1 O1 H9 CONECT O1 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN1 1 N1 CONECT H9 1 C9 END HET EOA 22 HETNAM EOA N-PHENETHYL-FORMAMIDE FORMUL EOA C9 H11 N1 O1 RESIDUE EOB 36 CONECT OAF 2 PAU HAF CONECT PAU 4 OAF OAE OAC CAM CONECT OAE 2 PAU HAE CONECT OAC 1 PAU CONECT CAM 4 PAU CAQ HAM1 HAM2 CONECT CAQ 3 CAM OAA NAO CONECT OAA 1 CAQ CONECT NAO 3 CAQ CAS HAO CONECT CAS 3 NAO CAL CAJ CONECT CAL 3 CAS CAT HAL CONECT CAJ 3 CAS CAI HAJ CONECT CAI 3 CAJ CAK HAI CONECT CAK 3 CAI CAT HAK CONECT CAT 3 CAL CAK NAP CONECT NAP 3 CAT CAR HAP CONECT CAR 3 NAP OAB CAN CONECT OAB 1 CAR CONECT CAN 4 CAR PAV HAN1 HAN2 CONECT PAV 4 CAN OAH OAG OAD CONECT OAH 2 PAV HAH CONECT OAG 2 PAV HAG CONECT OAD 1 PAV CONECT HAF 1 OAF CONECT HAE 1 OAE CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO 1 NAO CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAP 1 NAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAH 1 OAH CONECT HAG 1 OAG END HET EOB 36 HETSYN EOB 2,2'-(1,3-PHENYLENEBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1DI HETSYN 2 EOB YL)DIPHOSPHONIC ACID HETNAM EOB {1,3-PHENYLENEBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PHOS HETNAM 2 EOB PHONIC ACID) FORMUL EOB C10 H14 N2 O8 P2 RESIDUE EOD 55 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O3 C13 H12 CONECT O3 2 C12 C13 CONECT C13 4 C12 O3 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET EOD 55 HETSYN EOD (+-)-CIS-12,13-EPOXY-9(Z)-OCTADECANOIC ACID, LEUKOTOXIN HETSYN 2 EOD B, (+-)-VERNOLIC ACID HETNAM EOD 11-[(2R,3S)-3-PENTYLOXIRAN-2-YL]UNDECANOIC ACID FORMUL EOD C18 H34 O3 RESIDUE EOH 9 CONECT C1 4 C2 O H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT O 2 C1 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO 1 O END HET EOH 9 HETNAM EOH ETHANOL FORMUL EOH C2 H6 O1 RESIDUE EOI 43 CONECT C 4 C1 H HA HB CONECT N 3 C2 C3 C5 CONECT O 2 C1 C8 CONECT P 4 S O1 O2 C8 CONECT S 2 P HS CONECT C1 4 C O C2 H1 CONECT N1 2 C3 C4 CONECT O1 1 P CONECT P1 4 O2 O3 O4 O5 CONECT C2 4 N C1 H2 H2A CONECT N2 2 C5 C6 CONECT O2 2 P P1 CONECT P2 4 O5 O6 O7 O8 CONECT C3 3 N N1 H3 CONECT N3 2 C6 C7 CONECT O3 1 P1 CONECT C4 3 N1 C5 C7 CONECT N4 3 C7 HN4 HN4A CONECT O4 2 P1 HO4 CONECT C5 3 N N2 C4 CONECT O5 2 P1 P2 CONECT C6 3 N2 N3 H6 CONECT O6 2 P2 HO6 CONECT C7 3 N3 C4 N4 CONECT O7 2 P2 HO7 CONECT C8 4 O P H8 H8A CONECT O8 1 P2 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HS 1 S CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET EOI 43 HETNAM EOI [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-sulfa HETNAM 2 EOI nyl-phosphoryl] phosphono hydrogen phosphate FORMUL EOI C9 H16 N5 O9 P3 S1 RESIDUE EOL 24 CONECT C1 3 C2 C3 H1 CONECT O1 2 C5 HO1 CONECT C2 3 C1 C4 C7 CONECT O2 2 C3 C10 CONECT C3 3 C1 O2 C5 CONECT C4 3 C2 C6 H4 CONECT C5 3 O1 C3 C6 CONECT C6 3 C4 C5 H6 CONECT C7 4 C2 C8 H7 H7A CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 H9 H9A CONECT C10 4 O2 H10 H10A H10B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET EOL 24 HETSYN EOL eugenol HETNAM EOL 2-methoxy-4-(prop-2-en-1-yl)phenol FORMUL EOL C10 H12 O2 RESIDUE EOM 12 CONECT O2' 1 CA' CONECT CA' 4 O2' OB' HA'1 HA'2 CONECT OB' 2 CA' CC' CONECT CC' 4 OB' CD' HC'1 HC'2 CONECT CD' 4 CC' HD'1 HD'2 HD'3 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET EOM 12 HETNAM EOM ETHYLOXYMETHOXYL FORMUL EOM C3 H7 O2 1- RESIDUE EOP 32 CONECT OAD 2 PAR HAD CONECT PAR 4 OAD OAH OAG CAL CONECT OAH 2 PAR HAH CONECT OAG 1 PAR CONECT CAL 4 PAR CAP HAL1 HAL2 CONECT CAP 3 CAL OAB NAN CONECT OAB 1 CAP CONECT NAN 3 CAP CAJ HAN CONECT CAJ 4 NAN CAI HAJ1 HAJ2 CONECT CAI 4 CAJ NAM HAI1 HAI2 CONECT NAM 3 CAI CAO HAM CONECT CAO 3 NAM OAA CAK CONECT OAA 1 CAO CONECT CAK 4 CAO PAQ HAK1 HAK2 CONECT PAQ 4 CAK OAF OAE OAC CONECT OAF 2 PAQ HAF CONECT OAE 2 PAQ HAE CONECT OAC 1 PAQ CONECT HAD 1 OAD CONECT HAH 1 OAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN 1 NAN CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAM 1 NAM CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAF 1 OAF CONECT HAE 1 OAE END HET EOP 32 HETSYN EOP 2,2'-(ETHANE-1,2-DIYLBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1 HETSYN 2 EOP DIYL)DIPHOSPHONIC ACID HETNAM EOP {ETHANE-1,2-DIYLBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PH HETNAM 2 EOP OSPHONIC ACID) FORMUL EOP C6 H14 N2 O8 P2 RESIDUE EOT 62 CONECT C15 3 C16 C14 N3 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 H14 CONECT N3 3 C15 C18 HN3 CONECT C18 3 N3 S1 N4 CONECT S1 1 C18 CONECT N4 3 C18 C19 HN4 CONECT C19 4 N4 C20 H191 H192 CONECT C20 4 C19 O9 H201 H202 CONECT O9 2 C20 HO9 CONECT C11 4 C12 C1 H111 H112 CONECT C1 4 C11 C2 N1 H1 CONECT C2 4 C1 N2 H21 H22 CONECT N1 3 C1 C9 C7 CONECT C9 4 N1 C10 H91 H92 CONECT C10 3 C9 O7 O8 CONECT O7 1 C10 CONECT O8 2 C10 HO8 CONECT C7 4 N1 C8 H71 H72 CONECT C8 3 C7 O5 O6 CONECT O5 1 C8 CONECT O6 2 C8 HO6 CONECT N2 3 C2 C5 C3 CONECT C5 4 N2 C6 H51 H52 CONECT C6 3 C5 O3 O4 CONECT O3 1 C6 CONECT O4 2 C6 HO4 CONECT C3 4 N2 C4 H31 H32 CONECT C4 3 C3 O1 O2 CONECT O1 1 C4 CONECT O2 2 C4 HO2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO9 1 O9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO8 1 O8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO6 1 O6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 END HET EOT 62 HETNAM EOT [(1-[(BIS-CARBOXYMETHYL-AMINO)-METHYL]-2-{4-[3-(2-HYDRO HETNAM 2 EOT XY-ETHYL)-THIOUREIDO]-PHENY}-ETHYL)-CARBOXYMETHYL-AMINO HETNAM 3 EOT ]-ACETIC ACID FORMUL EOT C20 H28 N4 O9 S1 RESIDUE EOX 9 CONECT O 2 C1 HO1 CONECT C1 4 O C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO1 1 O END HET EOX 9 HETNAM EOX ETHYLOXY GROUP FORMUL EOX C2 H6 O1 RESIDUE EOZ 39 CONECT OAD 2 PAX HAD CONECT PAX 4 OAD OAH OAG CAN CONECT OAH 2 PAX HAH CONECT OAG 1 PAX CONECT CAN 4 PAX CAS HAN1 HAN2 CONECT CAS 3 CAN OAB NAP CONECT OAB 1 CAS CONECT NAP 3 CAS CAU HAP CONECT CAU 3 NAP CAK CAL CONECT CAK 3 CAU CAV HAK CONECT CAL 3 CAU CAW HAL CONECT CAW 3 CAL CAR CAM CONECT CAR 3 CAW OAA OAF CONECT OAA 2 CAR HAA CONECT OAF 1 CAR CONECT CAM 3 CAW CAV HAM CONECT CAV 3 CAK CAM NAQ CONECT NAQ 3 CAV CAT HAQ CONECT CAT 3 NAQ OAC CAO CONECT OAC 1 CAT CONECT CAO 4 CAT PAY HAO1 HAO2 CONECT PAY 4 CAO OAI OAE OAJ CONECT OAI 2 PAY HAI CONECT OAE 2 PAY HAE CONECT OAJ 1 PAY CONECT HAD 1 OAD CONECT HAH 1 OAH CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP 1 NAP CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAA 1 OAA CONECT HAM 1 CAM CONECT HAQ 1 NAQ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAI 1 OAI CONECT HAE 1 OAE END HET EOZ 39 HETNAM EOZ 3,5-BIS[(PHOSPHONOACETYL)AMINO]BENZOIC ACID FORMUL EOZ C11 H14 N2 O10 P2 RESIDUE EP 73 CONECT C13 3 S1 C12 H13 CONECT S1 2 C13 C15 CONECT C15 3 S1 C16 N20 CONECT C16 4 C15 H161 H162 H163 CONECT N20 2 C15 C12 CONECT C12 3 C13 N20 C10 CONECT C10 3 C12 C5 H10 CONECT C5 3 C10 C6 C3 CONECT C6 4 C5 H61 H62 H63 CONECT C3 4 C5 C21 O2 H3 CONECT C21 4 C3 C24 H211 H212 CONECT C24 4 C21 O26 C27 H24 CONECT O26 2 C24 C27 CONECT C27 4 C24 O26 C32 H27 CONECT C32 4 C27 C35 H321 H322 CONECT C35 4 C32 C38 H351 H352 CONECT C38 4 C35 C41 H381 H382 CONECT C41 4 C38 C43 C47 H41 CONECT C43 4 C41 H431 H432 H433 CONECT C47 4 C41 O49 C51 H47 CONECT O49 2 C47 H49 CONECT C51 4 C47 C53 C57 H51 CONECT C53 4 C51 H531 H532 H533 CONECT C57 3 C51 O58 C59 CONECT O58 1 C57 CONECT C59 4 C57 C64 C60 C68 CONECT C64 4 C59 H641 H642 H643 CONECT C60 4 C59 H601 H602 H603 CONECT C68 4 C59 O70 C72 H68 CONECT O70 2 C68 H70 CONECT C72 4 C68 C75 H721 H722 CONECT C75 3 C72 O2 O76 CONECT O2 2 C3 C75 CONECT O76 1 C75 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H10 1 C10 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H3 1 C3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H47 1 C47 CONECT H49 1 O49 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT H68 1 C68 CONECT H70 1 O70 CONECT H721 1 C72 CONECT H722 1 C72 END HET EP 73 HETNAM EP EPOTHILONE A FORMUL EP C26 H39 N1 O6 S1 RESIDUE EP0 54 CONECT O1 1 C1 CONECT C1 3 O1 C2 O5 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 O4 N CONECT O4 1 C4 CONECT C5 4 C6 O5 H5 H5A CONECT C6 4 C5 H6 H6A H6B CONECT O5 2 C1 C5 CONECT N 3 C4 CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG1 HG1A CONECT CG2 4 CB HG2 HG2A HG2B CONECT CD1 4 CG1 HD1 HD1A HD1B CONECT N2 3 C CA1 CD3 CONECT CA1 4 N2 C7 CB1 HA1 CONECT C7 3 CA1 O3 OXT CONECT O3 1 C7 CONECT CB1 4 CA1 CG3 HB1 HB1A CONECT CG3 4 CB1 CD3 HG3 HG3A CONECT CD3 4 N2 CG3 HD3 HD3A CONECT OXT 2 C7 HXT CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG3 1 CG3 CONECT HG3A 1 CG3 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HXT 1 OXT END HET EP0 54 HETSYN EP0 epoxy succinyl inhibitor HETNAM EP0 N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L HETNAM 2 EP0 -proline FORMUL EP0 C17 H28 N2 O7 RESIDUE EP1 36 CONECT O2S 1 S CONECT S 4 O2S O3S O1S C11 CONECT O3S 1 S CONECT O1S 2 S H1S CONECT C11 4 S C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 N1 H91 H92 CONECT N1 3 C9 C2 C6 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C7 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT H1S 1 O1S CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 END HET EP1 36 HETNAM EP1 3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC HETNAM 2 EP1 ACID FORMUL EP1 C9 H20 N2 O4 S1 RESIDUE EP2 82 CONECT CB 4 OXT HB1 HB2 HB3 CONECT OXT 2 CB C CONECT N 3 CA C1 H CONECT CA 4 N C HA1 HA2 CONECT C 3 OXT CA O CONECT O 1 C CONECT N1 3 CA1 C2 H1 CONECT CA1 4 N1 C1 HA21 HA3 CONECT C1 3 N CA1 O1 CONECT O1 1 C1 CONECT N2 3 CA2 C11 H2 CONECT CA2 4 N2 C2 CB1 HA CONECT C2 3 N1 CA2 O2 CONECT O2 1 C2 CONECT CB1 4 CA2 CG HB21 HB31 CONECT CG 4 CB1 CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT O11 1 C11 CONECT C11 3 N2 O11 C21 CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 C31 CONECT C31 4 C21 O21 C41 H31 CONECT C41 3 C31 O41 N3 CONECT O41 1 C41 CONECT N3 3 C41 CA3 H3 CONECT CA3 4 N3 C3 CB2 HA4 CONECT C3 3 CA3 O3 N4 CONECT O3 1 C3 CONECT CB2 4 CA3 CG1 HB22 HB32 CONECT CG1 4 CB2 CD11 CD21 HG1 CONECT CD11 4 CG1 HD14 HD15 HD16 CONECT CD21 4 CG1 HD24 HD25 HD26 CONECT N4 3 C3 CA4 CD CONECT CA4 4 N4 C4 CB3 HA5 CONECT C4 3 CA4 O4 OXT1 CONECT O4 1 C4 CONECT CB3 4 CA4 CG2 HB23 HB33 CONECT CG2 4 CB3 CD HG2 HG3 CONECT CD 4 N4 CG2 HD2 HD3 CONECT OXT1 2 C4 HXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT H1 1 N1 CONECT HA21 1 CA1 CONECT HA3 1 CA1 CONECT H2 1 N2 CONECT HA 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H21 1 C21 CONECT H31 1 C31 CONECT H3 1 N3 CONECT HA4 1 CA3 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG1 1 CG1 CONECT HD14 1 CD11 CONECT HD15 1 CD11 CONECT HD16 1 CD11 CONECT HD24 1 CD21 CONECT HD25 1 CD21 CONECT HD26 1 CD21 CONECT HA5 1 CA4 CONECT HB23 1 CB3 CONECT HB33 1 CB3 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT1 END HET EP2 82 HETSYN EP2 NS-134 HETNAM EP2 methyl N-[(2S)-4-{[(1S)-1-{[(2S)-2-carboxypyrrolidin-1- HETNAM 2 EP2 yl]carbonyl}-3-methylbutyl]amino}-2-hydroxy-4-oxobutano HETNAM 3 EP2 yl]-L-leucylglycylglycinate FORMUL EP2 C26 H41 N5 O10 RESIDUE EP4 39 CONECT CG 4 N2 H1 H2 H3 CONECT N2 3 CG CE C5' CONECT CE 4 N2 H5 H6 H7 CONECT C5' 4 N2 C4' H8 H9 CONECT C4' 4 C5' O4' C3' H10 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H11 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H12 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H13 H14 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H15 CONECT C2' 4 C1' O2' C3' H16 CONECT O2' 2 C2' H17 CONECT C3' 4 C4' C2' O3' H18 CONECT O3' 2 C3' H19 CONECT H1 1 CG CONECT H2 1 CG CONECT H3 1 CG CONECT H5 1 CE CONECT H6 1 CE CONECT H7 1 CE CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 C4' CONECT H11 1 C1' CONECT H12 1 C2 CONECT H13 1 N6 CONECT H14 1 N6 CONECT H15 1 C8 CONECT H16 1 C2' CONECT H17 1 O2' CONECT H18 1 C3' CONECT H19 1 O3' END HET EP4 39 HETNAM EP4 5'-deoxy-5'-(dimethylamino)adenosine FORMUL EP4 C12 H18 N6 O3 RESIDUE EP6 83 CONECT C2 3 N3 N1 H1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H2 CONECT NAV 3 CBB CBA H3 CONECT CBB 3 NAV CAK CBC CONECT CAK 3 CBB CAI H4 CONECT CAI 3 CAK CAZ H5 CONECT CAZ 3 CAI CBO CAM CONECT CBO 4 CAZ CAD CAE CAC CONECT CAD 4 CBO H6 H7 H8 CONECT CAE 4 CBO H9 H10 H11 CONECT CAC 4 CBO H12 H13 H14 CONECT CAM 3 CAZ CBC H15 CONECT CBC 3 CBB CAM NAW CONECT NAW 2 CBC CBA CONECT CBA 3 NAV NAW CAN CONECT CAN 4 CBA CAO H17 H18 CONECT CAO 4 CAN CBG H19 H20 CONECT CBG 4 CAO CAQ CAP H21 CONECT CAQ 4 CBG CBH H22 H23 CONECT CAP 4 CBG CBH H24 H25 CONECT CBH 4 CAQ CAP NBM H26 CONECT NBM 3 CBH CBF CAR CONECT CBF 4 NBM CAB CAA H28 CONECT CAB 4 CBF H29 H30 H31 CONECT CAA 4 CBF H32 H33 H34 CONECT CAR 4 NBM CBK H35 H36 CONECT CBK 4 CAR OAX CBI H37 CONECT OAX 2 CBK CBL CONECT CBI 4 CBK OAG CBJ H38 CONECT OAG 2 CBI H39 CONECT CBJ 4 CBI OAH CBL H40 CONECT OAH 2 CBJ H41 CONECT CBL 4 OAX CBJ N9 H42 CONECT N9 3 C4 C8 CBL CONECT N7 2 C5 C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT N6 3 C6 H43 H44 CONECT H1 1 C2 CONECT H2 1 C8 CONECT H3 1 NAV CONECT H4 1 CAK CONECT H5 1 CAI CONECT H6 1 CAD CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAE CONECT H10 1 CAE CONECT H11 1 CAE CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAM CONECT H17 1 CAN CONECT H18 1 CAN CONECT H19 1 CAO CONECT H20 1 CAO CONECT H21 1 CBG CONECT H22 1 CAQ CONECT H23 1 CAQ CONECT H24 1 CAP CONECT H25 1 CAP CONECT H26 1 CBH CONECT H28 1 CBF CONECT H29 1 CAB CONECT H30 1 CAB CONECT H31 1 CAB CONECT H32 1 CAA CONECT H33 1 CAA CONECT H34 1 CAA CONECT H35 1 CAR CONECT H36 1 CAR CONECT H37 1 CBK CONECT H38 1 CBI CONECT H39 1 OAG CONECT H40 1 CBJ CONECT H41 1 OAH CONECT H42 1 CBL CONECT H43 1 N6 CONECT H44 1 N6 END HET EP6 83 HETNAM EP6 5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl] HETNAM 2 EP6 cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine FORMUL EP6 C30 H42 N8 O3 RESIDUE EP9 81 CONECT C15 3 O5 O4 N3 CONECT O5 1 C15 CONECT O4 2 C15 C16 CONECT C16 4 O4 C17 H16 H17 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N3 3 C15 C14 H15 CONECT C14 4 N3 C13 C23 H14 CONECT C13 3 C14 O6 N2 CONECT O6 1 C13 CONECT C23 4 C14 C24 H23 H24 CONECT C24 4 C23 C25 C26 H25 CONECT C25 4 C24 H26 H27 H28 CONECT C26 4 C24 H29 H30 H31 CONECT N2 3 C13 C12 H13 CONECT C12 4 N2 C11 C27 H12 CONECT C11 3 C12 O7 N1 CONECT O7 1 C11 CONECT C27 4 C12 C28 H32 H33 CONECT C28 4 C27 C29 C30 H34 CONECT C29 4 C28 H35 H36 H37 CONECT C30 4 C28 H38 H39 H40 CONECT C1 4 O1 C2 C3 H43 CONECT O1 2 C1 H41 CONECT O2 1 C2 CONECT C2 3 C1 O2 H42 CONECT C3 4 C1 C4 N1 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 O3 C9 CONECT O3 2 C8 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N1 3 C11 C3 H11 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H15 1 N3 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H28 1 C25 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C26 CONECT H13 1 N2 CONECT H12 1 C12 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H34 1 C28 CONECT H35 1 C29 CONECT H36 1 C29 CONECT H37 1 C29 CONECT H38 1 C30 CONECT H39 1 C30 CONECT H40 1 C30 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 O3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 N1 CONECT H41 1 O1 CONECT H43 1 C1 CONECT H42 1 C2 END HET EP9 81 HETSYN EP9 Z-Leu-Leu-TyrCOCHO, hemiketal form HETNAM EP9 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1 HETNAM 2 EP9 -(4-hydroxyphenyl)-4-oxobutan-2-yl]-L-leucinamide FORMUL EP9 C30 H41 N3 O7 RESIDUE EPA 52 CONECT C1 3 OA OB C2 CONECT OA 2 C1 HOA CONECT OB 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT HOA 1 OA CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET EPA 52 HETNAM EPA 5,8,11,14,17-EICOSAPENTAENOIC ACID FORMUL EPA C20 H30 O2 RESIDUE EPB 76 CONECT O16 1 C16 CONECT C51 4 C5 H511 H512 H513 CONECT O41 2 C5 C4 CONECT C5 4 C51 O41 C4 C6 CONECT C4 4 O41 C5 C3 H4 CONECT C16 3 O16 O1 C15 CONECT O1 2 C16 C2 CONECT C2 4 O1 C3 C20 H3 CONECT C3 4 C4 C2 H31 H32 CONECT C20 3 C2 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 N26 C24 CONECT N26 2 C23 C25 CONECT C25 3 N26 C27 S1 CONECT C27 4 C25 H271 H272 H273 CONECT C24 3 C23 S1 H24 CONECT S1 2 C25 C24 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 O14 C13 H14 CONECT O14 2 C14 H2 CONECT C13 4 C14 C29 C30 C12 CONECT C29 4 C13 H291 H292 H293 CONECT C30 4 C13 H301 H302 H303 CONECT C12 3 C13 O12 C11 CONECT O12 1 C12 CONECT C11 4 C12 C28 C10 H11 CONECT C28 4 C11 H281 H282 H283 CONECT C10 4 C11 O10 C9 H1 CONECT O10 2 C10 H10 CONECT C9 4 C10 C91 C8 H9 CONECT C91 4 C9 H911 H912 H913 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C5 C7 H61 H62 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H4 1 C4 CONECT H3 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H24 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H2 1 O14 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H11 1 C11 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H1 1 C10 CONECT H10 1 O10 CONECT H9 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 END HET EPB 76 HETSYN EPB EPOTHILONE B HETNAM EPB 7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-[1-METHYL-2-( HETNAM 2 EPB 2-METHYL-THIAZOL-4-YL)VINYL]-4,17-DIOXABICYCLO[14.1.0]H HETNAM 3 EPB EPTADECANE-5,9-DIONE FORMUL EPB C27 H41 N1 O6 S1 RESIDUE EPC 38 CONECT C 4 N2 P2 CA H1C1 CONECT N2 2 C C4A CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O1 C4 CONECT O1 2 C3 HO1 CONECT C4 3 C3 C4A C5 CONECT C4A 3 N2 C4 H4A1 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 HC61 CONECT C5A 4 C5 O2 H5A1 H5A2 CONECT O2 2 C5A P1 CONECT P1 4 O2 O3 O4 O5 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT O5 2 P1 HO5 CONECT P2 4 C O7 O8 O6 CONECT O7 1 P2 CONECT O8 2 P2 HO8 CONECT O6 2 P2 HO6 CONECT CA 4 C HCA1 HCA2 HCA3 CONECT H1C1 1 C CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO1 1 O1 CONECT H4A1 1 C4A CONECT HC61 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO8 1 O8 CONECT HO6 1 O6 CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HCA3 1 CA END HET EPC 38 HETNAM EPC (1S)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH HETNAM 2 EPC YL]PYRIDIN-4-YL}METHYLENE)AMINO]ETHYLPHOSPHONIC ACID FORMUL EPC C10 H16 N2 O8 P2 RESIDUE EPD 75 CONECT C51 4 C5 H511 H512 H513 CONECT C5 3 C51 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C20 O1 H2 CONECT C20 3 C2 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 N26 CONECT C24 3 C23 S1 H24 CONECT S1 2 C24 C25 CONECT C25 3 S1 C27 N26 CONECT C27 4 C25 H271 H272 H273 CONECT N26 2 C23 C25 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C91 C10 H9 CONECT C91 4 C9 H911 H912 H913 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 H3 CONECT C11 4 C10 C28 C12 H11 CONECT C28 4 C11 H281 H282 H283 CONECT C12 3 C11 O12 C13 CONECT O12 1 C12 CONECT C13 4 C12 C30 C29 C14 CONECT C30 4 C13 H301 H302 H303 CONECT C29 4 C13 H291 H292 H293 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 H1 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 O16 O1 CONECT O16 1 C16 CONECT O1 2 C2 C16 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H4 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT H10 1 C10 CONECT H3 1 O10 CONECT H11 1 C11 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H14 1 C14 CONECT H1 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 END HET EPD 75 HETNAM EPD EPOTHILONE D FORMUL EPD C27 H41 N1 O5 S1 RESIDUE EPE 33 CONECT N1 3 C2 C6 C9 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C7 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT C9 4 N1 C10 H91 H92 CONECT C10 4 C9 S H101 H102 CONECT S 4 C10 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HOS3 1 O3S END HET EPE 33 HETSYN EPE HEPES HETNAM EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID FORMUL EPE C8 H18 N2 O4 S1 RESIDUE EPG 32 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O8 H91 H92 CONECT O8 2 C8 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 END HET EPG 32 HETSYN EPG 2,3-EPOXYPROPYL-ALPHA-D-GLUCOPYRANOSIDE HETNAM EPG 2-HYDROXYMETHYL-6-OXIRANYLMETHOXY-TETRAHYDRO-PYRAN-3,4, HETNAM 2 EPG 5-TRIOL FORMUL EPG C9 H16 O7 RESIDUE EPH 117 CONECT C1 4 C2 O2 H11 H12A CONECT C2 4 C1 C37 O1 H2 CONECT C4 3 O2 O4 C18 CONECT O2 2 C1 C4 CONECT O4 1 C4 CONECT C18 4 C4 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C37 4 C2 O5 H371 H372 CONECT O5 2 C37 P1 CONECT C3 3 O1 O3 C5 CONECT O1 2 C2 C3 CONECT O3 1 C3 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C35 H171 H172 CONECT C35 4 C17 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT P1 4 O5 O6 O7 O8 CONECT O6 2 P1 HO6 CONECT O7 1 P1 CONECT O8 2 P1 C38 CONECT C38 4 O8 C39 H381 H382 CONECT C39 4 C38 N1 H391 H392 CONECT N1 3 C39 HN11 HN12 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HO6 1 O6 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET EPH 117 HETNAM EPH L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPH HETNAM 2 EPH ATIDYLETHANOLAMINE FORMUL EPH C39 H68 N1 O8 P1 RESIDUE EPI 23 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C1' H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C1' 4 C4 C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET EPI 23 HETNAM EPI 4-ETHYLPIPERIDINE FORMUL EPI C7 H15 N1 RESIDUE EPJ 27 CONECT C1 4 C2 C6 C7 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 N1 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 N1 H6 CONECT N1 3 C3 C6 HA CONECT C7 3 C1 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 CL N2 CONECT CL 1 C10 CONECT N2 2 C10 C11 CONECT C11 3 C7 N2 H11 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6 1 C6 CONECT HA 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 END HET EPJ 27 HETSYN EPJ (2R)-2-(6-CHLOROPYRIDIN-3-YL)-7-AZABICYCLO[2.2.1]HEPTAN HETSYN 2 EPJ E HETNAM EPJ EPIBATIDINE FORMUL EPJ C11 H13 Cl1 N2 RESIDUE EPK 40 CONECT C1 3 C2 C4 S1 CONECT C2 3 C1 N2 C5 CONECT C3 3 N1 N2 N3 CONECT N1 3 C3 C4 C8 CONECT N2 2 C2 C3 CONECT C4 3 C1 N1 O1 CONECT C5 3 C2 C6 C7 CONECT S1 2 C1 C6 CONECT C6 3 C5 S1 H1 CONECT N3 3 C3 C10 H2 CONECT O1 1 C4 CONECT C7 3 C5 C9 C12 CONECT N4 2 C9 C11 CONECT C8 4 N1 C13 H3 H4 CONECT C9 3 C7 N4 H5 CONECT C10 4 N3 C14 C15 H6 CONECT C11 3 N4 C16 H7 CONECT C12 3 C7 C16 H8 CONECT C13 4 C8 H9 H10 H11 CONECT C14 4 C10 H12 H13 H14 CONECT C15 4 C10 H15 H16 H17 CONECT C16 3 C11 C12 H18 CONECT H1 1 C6 CONECT H2 1 N3 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C16 END HET EPK 40 HETNAM EPK 3-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2 HETNAM 2 EPK -d]pyrimidin-4(3H)-one FORMUL EPK C16 H18 N4 O1 S1 RESIDUE EPL 34 CONECT O1 1 P CONECT P 4 O1 O2 O4 O3 CONECT O2 2 P C8 CONECT C8 4 O2 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT O4 2 P C10 CONECT C10 4 O4 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT O3 2 P C4 CONECT C4 3 O3 C2 C6 CONECT C2 3 C4 C3 H2 CONECT C3 3 C2 C1 H3 CONECT C1 3 C3 O5 C5 CONECT O5 2 C1 C7 CONECT C7 4 O5 H71 H72 H73 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H2 1 C2 END HET EPL 34 HETNAM EPL DIETHYL 4-METHOXYPHENYL PHOSPHATE FORMUL EPL C11 H17 O5 P1 RESIDUE EPM 67 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 S1 H41 H42 CONECT S1 2 C4 C5 CONECT C5 4 S1 H51 H52 H53 CONECT N 3 C2 C6 HN CONECT C6 3 N O3 C7 CONECT O3 1 C6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN 1 N CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET EPM 67 HETNAM EPM N-PALMITOYL-L-METHIONINE FORMUL EPM C21 H41 N1 O3 S1 RESIDUE EPN 25 CONECT C1 4 O17 C2 H11 H12 CONECT O17 2 C1 H17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O18 H31 H32 CONECT O18 2 C3 C8 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 N11 C6 CONECT N11 3 C5 O14 O16 CONECT O14 1 N11 CONECT O16 1 N11 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 O18 C7 C9 CONECT C9 3 C4 C8 H9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H17 1 O17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 END HET EPN 25 HETNAM EPN 3-(4-NITRO-PHENOXY)-PROPAN-1-OL FORMUL EPN C9 H11 N1 O4 RESIDUE EPO 13 CONECT O1 1 C1 CONECT C1 3 O1 C2 O4 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C3 CONECT C3 4 C2 O2 C4 HO2 CONECT C4 3 C3 O3 O5 CONECT O3 1 C4 CONECT O4 2 C1 H3 CONECT H2 1 C2 CONECT HO2 1 C3 CONECT O5 2 C4 H4 CONECT H3 1 O4 CONECT H4 1 O5 END HET EPO 13 HETNAM EPO (2R,3R)-oxirane-2,3-dicarboxylic acid FORMUL EPO C4 H4 O5 RESIDUE EPQ 28 CONECT NQ 3 CQA HNQ1 HNQ2 CONECT CQA 4 NQ CQB CC HQA CONECT CQB 4 CQA CG HQB1 HQB2 CONECT CC 3 CQA CMK OQ CONECT CMK 4 CC F1 HMK1 HMK2 CONECT OE1 1 CD CONECT CD 3 OE1 CG NE2 CONECT CG 4 CQB CD HG1 HG2 CONECT NE2 3 CD CH1 CH2 CONECT CH1 4 NE2 HH11 HH12 HH13 CONECT CH2 4 NE2 HH21 HH22 HH23 CONECT OQ 1 CC CONECT HNQ1 1 NQ CONECT HNQ2 1 NQ CONECT HQA 1 CQA CONECT HQB1 1 CQB CONECT HQB2 1 CQB CONECT F1 1 CMK CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HG1 1 CG CONECT HG2 1 CG CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH13 1 CH1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 END HET EPQ 28 HETNAM EPQ (4S)-4-amino-6-fluoro-N,N-dimethyl-5-oxohexanamide FORMUL EPQ C8 H15 F1 N2 O2 RESIDUE EPR 34 CONECT N 3 C11 C12 C13 CONECT O 1 C11 CONECT S 1 C12 CONECT C1 3 C9 C8 C91 CONECT O1 1 C14 CONECT S1 2 C10 C12 CONECT O2 2 C14 HO2 CONECT C9 3 C1 C10 H9 CONECT C10 3 S1 C9 C11 CONECT C11 3 N O C10 CONECT C12 3 N S S1 CONECT C13 4 N C14 H13 H13A CONECT C14 3 O1 O2 C13 CONECT C8 3 C1 C16 H5 CONECT C91 4 C1 H6 H7 H8 CONECT C16 3 C8 C17 C15 CONECT C17 3 C16 C18 H91 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C15 H12 CONECT C15 3 C16 C20 H131 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H5 1 C8 CONECT H6 1 C91 CONECT H7 1 C91 CONECT H8 1 C91 CONECT H91 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H131 1 C15 END HET EPR 34 HETSYN EPR Epalrestat HETNAM EPR {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2- HETNAM 2 EPR thioxo-1,3-thiazolidin-3-yl}acetic acid FORMUL EPR C15 H13 N1 O3 S2 RESIDUE EPS 34 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 H61 H62 CONECT O3 2 C3 P CONECT P 4 O3 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O4 2 C4 HO4 CONECT O5 2 C5 C7 CONECT C7 3 O5 C8 C9 CONECT C8 3 C7 H81 H82 CONECT C9 3 C7 O91 O92 CONECT O91 2 C9 H91 CONECT O92 1 C9 CONECT C10 3 C1 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT HO4 1 O4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 O91 CONECT H12 1 O12 END HET EPS 34 HETSYN EPS 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE HETNAM EPS 5-[(1-CARBOXYVINYL)OXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLO HETNAM 2 EPS HEX-1-ENE-1-CARBOXYLIC ACID FORMUL EPS C10 H13 O10 P1 RESIDUE EPT 34 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO4 1 O4 END HET EPT 34 HETNAM EPT HEPTANYL-P-PHENOL FORMUL EPT C13 H20 O1 RESIDUE EPU 73 CONECT N1U 3 C2U C6U C1D CONECT C2U 3 N1U N3U O2U CONECT N3U 3 C2U C4U HN3U CONECT C4U 3 N3U C5U O4U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT O2U 1 C2U CONECT O4U 1 C4U CONECT C1D 4 N1U C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2U CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3U CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1 CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 PB C1 CONECT O3 2 C3 C2E CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT C1E 3 O1E O2E C2E CONECT O1E 1 C1E CONECT O2E 2 C1E HO2E CONECT C2E 3 O3 C1E C3E CONECT C3E 3 C2E HE31 HE32 CONECT HN3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2U 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3U 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO2E 1 O2E CONECT HE31 1 C3E CONECT HE32 1 C3E END HET EPU 73 HETSYN EPU ENOLPYRUVYL-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE HETNAM EPU URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACI HETNAM 2 EPU D FORMUL EPU C20 H29 N3 O19 P2 RESIDUE EPY 60 CONECT S 2 C1A C1C CONECT C2A 4 C3A C1A N1B H3A1 CONECT C3A 3 C2A N4A O3A CONECT N4A 3 C3A C5A HNA4 CONECT C1A 4 S C2A H1A1 H1A2 CONECT C5A 4 N4A C6A H5A1 H5A2 CONECT C6A 3 C5A O6A O7A CONECT O6A 2 C6A HOA6 CONECT O3A 1 C3A CONECT O7A 1 C6A CONECT O6B 2 C6B HOB6 CONECT C6B 3 O6B O7B C5B CONECT O7B 1 C6B CONECT C5B 4 C6B N5B C4B H5B1 CONECT N5B 3 C5B HN51 HN52 CONECT C4B 4 C5B C3B H4B1 H4B2 CONECT C3B 4 C4B C2B H3B1 H3B2 CONECT C2B 3 C3B O2B N1B CONECT O2B 1 C2B CONECT N1B 3 C2A C2B HNB1 CONECT C1C 4 S C3C C2C H1C1 CONECT C3C 4 C1C O2C H3C1 H3C2 CONECT O2C 2 C3C HOC2 CONECT C2C 4 C1C O3C H2C1 H2C2 CONECT O3C 2 C2C C4C CONECT C4C 3 O3C C9C C5C CONECT C9C 3 C4C C8C H9C1 CONECT C8C 3 C9C C7C H8C1 CONECT C7C 3 C8C C6C N8C CONECT C6C 3 C7C C5C H6C1 CONECT C5C 3 C4C C6C H5C1 CONECT N8C 3 C7C O8C O9C CONECT O8C 1 N8C CONECT O9C 1 N8C CONECT H3A1 1 C2A CONECT HNA4 1 N4A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOA6 1 O6A CONECT HOB6 1 O6B CONECT H5B1 1 C5B CONECT HN51 1 N5B CONECT HN52 1 N5B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HNB1 1 N1B CONECT H1C1 1 C1C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT HOC2 1 O2C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H9C1 1 C9C CONECT H8C1 1 C8C CONECT H6C1 1 C6C CONECT H5C1 1 C5C END HET EPY 60 HETNAM EPY 1-HYDROXY-2-S-GLUTATHIONYL-3-PARA-NITROPHENOXY-PROPANE FORMUL EPY C19 H26 N4 O10 S1 RESIDUE EPZ 75 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 PB CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C2E CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT PA 4 O1A O2A O3A O5D CONECT PB 4 O1 O1B O2B O3A CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C1D 4 N1U C2D O4D H1D CONECT C1E 3 O1E C2E O2E CONECT O1E 2 C1E HO1E CONECT N1U 3 C1D C2U C6U CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2E 4 O3 C1E C3E H2E CONECT O2E 1 C1E CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT O3A 2 PA PB CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C3E 4 C2E H3E H3EA H3EB CONECT N3U 3 C2U C4U HN3U CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PA C5D CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO1B 1 O1B CONECT H1D 1 C1D CONECT HO1E 1 O1E CONECT HO2A 1 O2A CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2E 1 C2E CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H3E 1 C3E CONECT H3EA 1 C3E CONECT H3EB 1 C3E CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT HN3U 1 N3U END HET EPZ 75 HETNAM EPZ (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R) HETNAM 2 EPZ -{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H HETNAM 3 EPZ )-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydrox HETNAM 4 EPZ y)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-( HETNAM 5 EPZ hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic ac HETNAM 6 EPZ id FORMUL EPZ C20 H31 N3 O19 P2 RESIDUE EQH 45 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 N03 C15 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 H04 CONECT C05 3 C04 C06 N14 CONECT C06 3 C05 S07 C10 CONECT S07 2 C06 C08 CONECT C08 3 S07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C06 C09 C11 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C11 C12 H131 H132 CONECT N14 2 C05 C15 CONECT C15 3 C02 N14 C16 CONECT C16 4 C15 C17 C24 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C23 H19 CONECT C20 3 C19 O21 O22 CONECT O21 1 C20 CONECT O22 2 C20 H22 CONECT C23 4 C19 C24 H231 H232 CONECT C24 4 C16 C23 H241 H242 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H04 1 C04 CONECT H08 1 C08 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H22 1 O22 CONECT H11 1 C11 CONECT H09 1 C09 END HET EQH 45 HETNAM EQH cis-4-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2- HETNAM 2 EQH yl]cyclohexanecarboxylic acid FORMUL EQH C18 H21 N3 O2 S1 RESIDUE EQI 40 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 C3 C11 H10 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 4 C4 C12 C19 H131 CONECT C16 4 C12 C17 C24 H16 CONECT C17 4 C16 C18 C26 C27 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C13 C18 H191 H192 CONECT C24 4 C16 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C17 C25 O26 CONECT C27 4 C17 H271 H272 H273 CONECT O1 2 C1 HO1 CONECT O26 1 C26 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 END HET EQI 40 HETNAM EQI EQUILIN FORMUL EQI C18 H20 O2 RESIDUE EQM 100 CONECT BR 1 C22 CONECT C1 4 O1 C2 C7 C25 CONECT N1 3 C2 C3 HN1 CONECT O1 2 C1 HO1 CONECT C2 3 C1 N1 O2 CONECT N2 3 N3 C9 C10 CONECT O2 1 C2 CONECT C3 4 N1 C4 C34 H3 CONECT N3 3 N2 C12 HN3 CONECT O3 1 C12 CONECT C4 4 C3 C5 C6 C35 CONECT N4 3 C13 C18 HN4 CONECT O4 1 C18 CONECT C5 4 C4 H5 H5A H5B CONECT N5 3 C34 C37 HN5 CONECT O5 2 C18 C19 CONECT C6 4 C4 H6 H6A H6B CONECT O6 1 C34 CONECT C7 4 C1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 N2 C8 H9 H9A CONECT C10 4 N2 C11 H10 H10A CONECT C11 3 C10 C20 C24 CONECT C12 3 N3 O3 C13 CONECT C13 4 N4 C12 C14 H13 CONECT C14 4 C13 C15 C16 C17 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C14 H17 H17A H17B CONECT C18 3 N4 O4 O5 CONECT C19 4 O5 H19 H19A H19B CONECT C20 3 C11 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 BR C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C11 C23 H24 CONECT C25 4 C1 C26 H25 H25A CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C33 3 C36 H33 H33A CONECT C34 3 C3 N5 O6 CONECT C35 4 C4 H35 H35A H35B CONECT C36 3 C33 C37 H36 CONECT C37 4 N5 C36 H37 H37A CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 END HET EQM 100 HETNAM EQM methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[ HETNAM 2 EQM [(2S)-3,3-dimethyl-1-oxidanylidene-1-(prop-2-enylamino) HETNAM 3 EQM butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-(phenylm HETNAM 4 EQM ethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-b HETNAM 5 EQM utan-2-yl]carbamate FORMUL EQM C36 H52 Br1 N5 O6 RESIDUE EQN 51 CONECT CAA 4 CAY HAA HAAA HAAB CONECT CAB 4 CAY HAB HABA HABB CONECT CAC 4 CAZ HAC HACA HACB CONECT CAD 4 CAZ HAD HADA HADB CONECT OAE 1 CAR CONECT OAF 1 CAS CONECT OAG 2 CAR H25 CONECT CAH 3 CAJ CAT HAH CONECT CAI 3 CAK CAT HAI CONECT CAJ 3 CAH CAU HAJ CONECT CAK 3 CAI CAU HAK CONECT CAL 3 CAM CAV HAL CONECT CAM 3 CAL CAW HAM CONECT CAN 3 CAV CAX HAN CONECT CAO 4 CAP CAY HAO HAOA CONECT CAP 4 CAO CAZ HAP HAPA CONECT NAQ 3 CAS CAT HNAQ CONECT CAR 3 OAE OAG CAU CONECT CAS 3 OAF NAQ CAV CONECT CAT 3 CAH CAI NAQ CONECT CAU 3 CAJ CAK CAR CONECT CAV 3 CAL CAN CAS CONECT CAW 3 CAM CAX CAZ CONECT CAX 3 CAN CAW CAY CONECT CAY 4 CAA CAB CAO CAX CONECT CAZ 4 CAC CAD CAP CAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ CONECT H25 1 OAG END HET EQN 51 HETNAM EQN 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2 HETNAM 2 EQN -yl)carbonyl]amino}benzoic acid FORMUL EQN C22 H25 N1 O3 RESIDUE EQO 55 CONECT CAA 4 CBE HAA HAAA HAAB CONECT CAB 4 CBE HAB HABA HABB CONECT OAC 1 CAW CONECT OAD 2 CAW H24 CONECT CAE 2 CAF CAX CONECT CAF 2 CAE CAY CONECT CAG 3 CAH CAZ HAG CONECT CAH 3 CAG CBA HAH CONECT CAI 3 CAV CAX HAI CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAM HAK CONECT CAL 3 CAJ CAN HAL CONECT CAM 3 CAK CAY HAM CONECT CAN 3 CAL CAY HAN CONECT CAO 3 CAR CAZ HAO CONECT CAP 3 CAS CAZ HAP CONECT CAQ 3 CAT CBA HAQ CONECT CAR 3 CAO CBB HAR CONECT CAS 3 CAP CBB HAS CONECT CAT 3 CAQ CBD HAT CONECT CAU 3 CBA CBC HAU CONECT CAV 4 CAI CBE HAV HAVA CONECT CAW 3 OAC OAD CBB CONECT CAX 3 CAE CAI CBC CONECT CAY 3 CAF CAM CAN CONECT CAZ 3 CAG CAO CAP CONECT CBA 3 CAH CAQ CAU CONECT CBB 3 CAR CAS CAW CONECT CBC 3 CAU CAX CBD CONECT CBD 3 CAT CBC CBE CONECT CBE 4 CAA CAB CAV CBD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT H24 1 OAD END HET EQO 55 HETNAM EQO 4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronap HETNAM 2 EQO hthalen-2-yl]ethenyl}benzoic acid FORMUL EQO C29 H24 O2 RESIDUE EQP 41 CONECT P1 4 C2 O1P O2P O3P CONECT C2 4 P1 C3 O6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET EQP 41 HETNAM EQP (4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1-OC HETNAM 2 EQP TOPYRANOSYL)PHOSPHONIC ACID FORMUL EQP C10 H20 N1 O9 P1 RESIDUE EQU 38 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C4 C12 C19 CONECT C16 4 C12 C17 C24 H16 CONECT C17 4 C16 C18 C26 C27 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C13 C18 H191 H192 CONECT C24 4 C16 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C17 C25 O26 CONECT C27 4 C17 H271 H272 H273 CONECT O1 2 C1 HO1 CONECT O26 1 C26 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 END HET EQU 38 HETNAM EQU EQUILENIN FORMUL EQU C18 H18 O2 RESIDUE ER3 1 END HET ER3 1 HETNAM ER3 ERBIUM (III) ION FORMUL ER3 Er1 3+ RESIDUE ER4 60 CONECT CAQ 4 CAO NBC H1 H2 CONECT CAO 4 CAQ CBB H3 H4 CONECT CBB 4 CAO CAP CBD H5 CONECT CAP 4 CBB CAR H6 H7 CONECT CAR 4 CAP NBC H8 H9 CONECT NBC 3 CAQ CAR CAT CONECT CAT 4 NBC CBD H11 H12 CONECT CBD 4 CBB CAT OAB CAD CONECT OAB 2 CBD H13 CONECT CAD 2 CBD CAC CONECT CAC 2 CAD CAY CONECT CAY 3 CAC CAJ CBA CONECT CAJ 3 CAY CAK H14 CONECT CAK 3 CAJ CAZ H15 CONECT CAZ 3 CAK OAW NAU CONECT OAW 2 CAZ CAN CONECT CAN 4 OAW CAL H16 H17 CONECT CAL 4 CAN CAM H18 H19 CONECT CAM 4 CAL OAV H20 H21 CONECT OAV 2 CAM CAA CONECT CAA 4 OAV H22 H23 H24 CONECT NAU 2 CAZ CBA CONECT CBA 3 CAY NAU CAS CONECT CAS 4 CBA CAX H25 H26 CONECT CAX 3 CAS CAH CAI CONECT CAH 3 CAX CAF H27 CONECT CAF 3 CAH CAE H28 CONECT CAE 3 CAF CAG H29 CONECT CAG 3 CAE CAI H30 CONECT CAI 3 CAX CAG H31 CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAO CONECT H4 1 CAO CONECT H5 1 CBB CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAR CONECT H9 1 CAR CONECT H11 1 CAT CONECT H12 1 CAT CONECT H13 1 OAB CONECT H14 1 CAJ CONECT H15 1 CAK CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAL CONECT H19 1 CAL CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 CAA CONECT H23 1 CAA CONECT H24 1 CAA CONECT H25 1 CAS CONECT H26 1 CAS CONECT H27 1 CAH CONECT H28 1 CAF CONECT H29 1 CAE CONECT H30 1 CAG CONECT H31 1 CAI END HET ER4 60 HETNAM ER4 (3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethy HETNAM 2 ER4 nyl}-1-azabicyclo[2.2.2]octan-3-ol FORMUL ER4 C25 H30 N2 O3 RESIDUE ERA 120 CONECT OA 2 CAA HOA CONECT NB 3 CAB CBB HNB CONECT CAA 4 OA CAB HAA HAAA CONECT CAB 4 NB CAA CAC HAB CONECT CAC 4 CAB OAD CAE HAC CONECT OAD 2 CAC HOAD CONECT CAE 3 CAC CAF HAE CONECT CAF 3 CAE CAG HAF CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO HAP HAPA CAQ CONECT OBA 1 CBB CONECT CBB 3 NB OBA CBC CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD CBF HBE HBEA CONECT CBF 4 CBE CBG HBF HBFA CONECT CBG 4 CBF CBH HBG HBGA CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBH CBJ HBI CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 3 CBO CBQ HBP CONECT CBQ 3 CBP CBR HBQ CONECT CBR 3 CBQ CBS HBR CONECT CBS 3 CBR CBT HBS CONECT CBU 4 CBV CBT HBU HBUA CONECT CBV 4 CBU HBV HBVA CBW CONECT CBT 4 CBS CBU HBT HBTA CONECT HOA 1 OA CONECT HNB 1 NB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT CBW 4 CBV CBX HBW HBWA CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT CBX 4 CBW HBX HBX1 HBX2 CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR HAS HAS1 HAS2 CONECT HBX 1 CBX CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBW 1 CBW CONECT HBWA 1 CBW END HET ERA 120 HETNAM ERA (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2- HETNAM 2 ERA yl]tricosa-7,15,17-trienamide FORMUL ERA C41 H75 N1 O3 RESIDUE ERB 117 CONECT C1 3 O1 C2 O2 CONECT N1 3 C24 C28 C29 CONECT O1 1 C1 CONECT C2 4 C1 C3 C30 H2 CONECT O2 2 C1 C13 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C14 CONECT C4 4 C3 C5 C31 H4 CONECT O4 2 C14 C18 CONECT C5 4 C4 C6 O7 H5 CONECT O5 2 C16 C20 CONECT C6 4 C5 C7 O10 C32 CONECT O6 2 C17 HO6 CONECT C7 4 C6 C8 H7 H7A CONECT O7 2 C5 C22 CONECT C8 4 C7 C9 C33 H8 CONECT O8 2 C23 HO8 CONECT C9 3 C8 C10 O11 CONECT O9 2 C22 C26 CONECT C10 4 C9 C11 C34 H10 CONECT O10 2 C6 HO10 CONECT C11 4 C10 C12 O12 H11 CONECT O11 1 C9 CONECT C12 4 C11 C13 C35 H12 CONECT O12 2 C11 HO12 CONECT C13 4 O2 C12 C36 H13 CONECT C14 4 O3 O4 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 O5 C15 C17 C19 CONECT C17 4 O6 C16 C18 H17 CONECT C18 4 O4 C17 C21 H18 CONECT C19 4 C16 H19 H19A H19B CONECT C20 4 O5 H20 H20A H20B CONECT C21 4 C18 H21 H21A H21B CONECT C22 4 O7 O9 C23 H22 CONECT C23 4 O8 C22 C24 H23 CONECT C24 4 N1 C23 C25 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 O9 C25 C27 H26 CONECT C27 4 C26 H27 H27A H27B CONECT C28 4 N1 H28 H28A H28B CONECT C29 4 N1 H29 H29A H29B CONECT C30 4 C2 H30 H30A H30B CONECT C31 4 C4 H31 H31A H31B CONECT C32 4 C6 H32 H32A H32B CONECT C33 4 C8 H33 H33A H33B CONECT C34 4 C10 H34 H34A H34B CONECT C35 4 C12 H35 H35A H35B CONECT C36 4 C13 C37 H36 H36A CONECT C37 4 C36 H37 H37A H37B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 END HET ERB 117 HETSYN ERB 12-deoxyerythromycin HETNAM ERB Erythromycin B FORMUL ERB C37 H67 N1 O12 RESIDUE ERC 59 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 C5 HN1 CONECT O1 1 C1 CONECT S1 2 C23 HS1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C11 C12 HN2 CONECT O2 2 C6 HO2 CONECT C3 3 C2 C4 H3 CONECT O3 2 C10 HO3 CONECT C4 3 C3 C5 C9 CONECT O4 2 C18 C20 CONECT C5 3 N1 C4 C6 CONECT O5 2 C17 C21 CONECT C6 3 O2 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 4 O3 C9 C11 H10 CONECT C11 4 N2 C10 H11 H11A CONECT C12 4 N2 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 O5 C16 C18 CONECT C18 3 O4 C17 C19 CONECT C19 3 C14 C18 H19 CONECT C20 4 O4 H20 H20A H20B CONECT C21 4 O5 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 S1 C22 H23 H23A CONECT HN1 1 N1 CONECT HS1 1 S1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET ERC 59 HETNAM ERC 8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfa HETNAM 2 ERC nylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one FORMUL ERC C23 H28 N2 O5 S1 RESIDUE ERD 33 CONECT O13 1 C9 CONECT C9 3 O13 C10 C3 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C14 O12 H11 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O24 C18 CONECT O24 2 C17 HO24 CONECT C18 3 C17 O23 C19 CONECT O23 2 C18 HO23 CONECT C19 3 C14 C18 H19 CONECT O12 2 C11 C4 CONECT C4 3 O12 C3 C5 CONECT C3 3 C9 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O29 C1 CONECT O29 2 C6 HO29 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 O30 CONECT O30 2 C2 HO30 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO24 1 O24 CONECT HO23 1 O23 CONECT H19 1 C19 CONECT H5 1 C5 CONECT HO29 1 O29 CONECT H1 1 C1 CONECT HO30 1 O30 END HET ERD 33 HETNAM ERD (2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO- HETNAM 2 ERD 4H-CHROMEN-4-ONE FORMUL ERD C15 H12 O6 RESIDUE ERE 26 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C3A N3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C5A H5 CONECT O5 2 C1 C5 CONECT C3A 4 C3 H31 H32 H33 CONECT N3 3 C3 HN31 HN32 CONECT O4 2 C4 HO4 CONECT C5A 4 C5 H51 H52 H53 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H31 1 C3A CONECT H32 1 C3A CONECT H33 1 C3A CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A END HET ERE 26 HETSYN ERE 4-EPI-VANCOSAMINE HETNAM ERE (1R,3S,4R,5S)-3-amino-2,3,6-trideoxy-3-methyl-alpha-L-a HETNAM 2 ERE rabino-hexopyranose FORMUL ERE C7 H15 N1 O3 RESIDUE ERG 73 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C25 C28 H24 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C24 H281 H282 H283 CONECT O1 2 C3 HO1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HO1 1 O1 END HET ERG 73 HETNAM ERG ERGOSTEROL FORMUL ERG C28 H44 O1 RESIDUE ERI 30 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 CC3 C4 CONECT O3 2 C3 HO3 CONECT CC3 4 C3 H31 H32 H33 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CO4 CONECT CME 4 CO4 H41 H42 H43 CONECT CO4 3 O4 CME OC4 CONECT OC4 1 CO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT H31 1 CC3 CONECT H32 1 CC3 CONECT H33 1 CC3 CONECT H4 1 C4 CONECT H41 1 CME CONECT H42 1 CME CONECT H43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET ERI 30 HETNAM ERI 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-BETA-L-ARABINO-HEXOPY HETNAM 2 ERI RANOSE FORMUL ERI C9 H16 O5 RESIDUE ERM 78 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 C13 H2 CONECT O1 1 C16 CONECT C10 3 C11 C9 H3 CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 C13 H5 CONECT C13 3 N1 C12 C14 CONECT C14 3 C13 C2 C9 CONECT C15 4 N2 H6 H7 H8 CONECT C16 3 O1 N3 C6 CONECT C17 4 C18 O2 C26 N3 CONECT C18 3 C17 O3 N4 CONECT C19 4 C20 C27 N4 H9 CONECT N2 3 C15 C4 C5 CONECT C2 3 C1 C14 C3 CONECT O2 2 C17 C25 CONECT C20 3 C19 O4 N5 CONECT C21 4 C22 N5 H11 H12 CONECT C22 4 C21 C23 H13 H14 CONECT C23 4 C22 C24 H15 H16 CONECT C24 4 C23 C25 N5 H17 CONECT C25 4 O2 C24 N4 O5 CONECT C26 4 C17 H18 H19 H20 CONECT C27 4 C19 C28 H21 H22 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H23 CONECT C3 4 C2 C4 H24 H25 CONECT N3 3 C16 C17 H26 CONECT O3 1 C18 CONECT C30 3 C29 C31 H27 CONECT C31 3 C30 C32 H28 CONECT C32 3 C31 C33 H29 CONECT C33 3 C28 C32 H30 CONECT C4 4 N2 C3 C8 H31 CONECT N4 3 C18 C19 C25 CONECT O4 1 C20 CONECT C5 4 N2 C6 H32 H33 CONECT N5 3 C20 C21 C24 CONECT O5 2 C25 H34 CONECT C6 4 C16 C5 C7 H35 CONECT C7 3 C6 C8 H36 CONECT C8 3 C4 C7 C9 CONECT C9 3 C10 C14 C8 CONECT H1 1 C1 CONECT H2 1 N1 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C19 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C29 CONECT H24 1 C3 CONECT H25 1 C3 CONECT H26 1 N3 CONECT H27 1 C30 CONECT H28 1 C31 CONECT H29 1 C32 CONECT H30 1 C33 CONECT H31 1 C4 CONECT H32 1 C5 CONECT H33 1 C5 CONECT H34 1 O5 CONECT H35 1 C6 CONECT H36 1 C7 END HET ERM 78 HETNAM ERM Ergotamine FORMUL ERM C33 H35 N5 O5 RESIDUE ERN 121 CONECT C9 4 C10 N2 C8 H9 CONECT C10 4 C9 C34 C11 H10 CONECT C12 4 C11 O11 C35 C13 CONECT N2 3 C9 HN21 HN22 CONECT C34 4 C10 H341 H342 H343 CONECT C11 4 C10 C12 O12 H11 CONECT O12 2 C11 HO12 CONECT O11 2 C12 HO11 CONECT O2 2 C1 C13 CONECT O1 1 C1 CONECT C36 4 C37 C13 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT C1 3 O2 O1 C2 CONECT C2 4 C1 C30 C3 H2 CONECT O10 2 C6 HO10 CONECT C30 4 C2 H301 H302 H303 CONECT C6 4 O10 C32 C7 C5 CONECT C32 4 C6 H321 H322 H323 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C9 C7 C33 H8 CONECT C33 4 C8 H331 H332 H333 CONECT C35 4 C12 H351 H352 H353 CONECT C13 4 C12 O2 C36 H13 CONECT O9 2 C22 C26 CONECT O7 2 C5 C22 CONECT O8 2 C23 HO8 CONECT O3 2 C3 C14 CONECT O5 2 C16 C20 CONECT O6 2 C17 HO6 CONECT O4 2 C14 C18 CONECT N1 3 C24 C28 C29 CONECT C4 4 C31 C5 C3 H4 CONECT C31 4 C4 H311 H312 H313 CONECT C5 4 C6 O7 C4 H5 CONECT C22 4 O9 O7 C23 H22 CONECT C23 4 O8 C22 C24 H23 CONECT C24 4 N1 C23 C25 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 O9 C25 C27 H26 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 N1 H281 H282 H283 CONECT C29 4 N1 H291 H292 H293 CONECT C3 4 C2 O3 C4 H3 CONECT C14 4 O3 O4 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 O5 C15 C19 C17 CONECT C20 4 O5 H201 H202 H203 CONECT C19 4 C16 H191 H192 H193 CONECT C17 4 O6 C16 C18 H17 CONECT C18 4 O4 C17 C21 H18 CONECT C21 4 C18 H211 H212 H213 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H11 1 C11 CONECT HO12 1 O12 CONECT HO11 1 O11 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H2 1 C2 CONECT HO10 1 O10 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H13 1 C13 CONECT HO8 1 O8 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H5 1 C5 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET ERN 121 HETSYN ERN ERYTHROMYCYLAMINE HETNAM ERN (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-AMINO-6-{[(2 HETNAM 2 ERN S,3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHY HETNAM 3 ERN DRO-2H-PYRAN-2-YL]OXY}-14-ETHYL-7,12,13-TRIHYDROXY-4-{[ HETNAM 4 ERN (2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYLTETRAHYDR HETNAM 5 ERN O-2H-PYRAN-2-YL]OXY}-3,5,7,9,11,13-HEXAMETHYLOXACYCLOTE HETNAM 6 ERN TRADECAN-2-ONE FORMUL ERN C37 H70 N2 O12 RESIDUE ERO 19 CONECT OAB 2 CAI H1 CONECT CAI 3 OAB OAE CAK CONECT OAE 1 CAI CONECT CAK 3 CAI NAG CAJ CONECT NAG 3 CAK CAL H9 CONECT CAL 3 NAG OAC NAH CONECT OAC 1 CAL CONECT NAH 3 CAL CAM H2 CONECT CAM 3 NAH OAD CAJ CONECT OAD 1 CAM CONECT CAJ 3 CAK CAM CAF CONECT CAF 3 CAJ CAA H4 CONECT CAA 3 CAF H6 H7 CONECT H1 1 OAB CONECT H2 1 NAH CONECT H4 1 CAF CONECT H6 1 CAA CONECT H7 1 CAA CONECT H9 1 NAG END HET ERO 19 HETSYN ERO 5-vinyl-orotic acid HETNAM ERO 5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carb HETNAM 2 ERO oxylic acid FORMUL ERO C7 H6 N2 O4 RESIDUE ERT 80 CONECT O11 2 C11 H11 CONECT C11 3 O11 C18 C19 CONECT C18 3 C11 C17 C12 CONECT C17 3 C18 C6 C5 CONECT C6 3 C17 O6 C20 CONECT O6 2 C6 HO6 CONECT C5 3 C17 O5 C16 CONECT O5 1 C5 CONECT C16 3 C5 C4 C15 CONECT C4 3 C16 O4 C3 CONECT O4 2 C4 C40 CONECT C40 4 O4 H401 H402 H403 CONECT C3 3 C4 C2 H4 CONECT C2 3 C3 C1 H3 CONECT C15 3 C16 C1 C12 CONECT C1 3 C2 C15 H2 CONECT C12 3 C18 C15 O12 CONECT O12 1 C12 CONECT C19 3 C11 C10 C20 CONECT C10 4 C19 C21 C9 H10 CONECT C21 3 C10 O13 O10 CONECT O13 1 C21 CONECT O10 2 C21 C22 CONECT C22 4 O10 H221 H222 H223 CONECT C20 3 C6 C19 C7 CONECT C7 4 C20 C8 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C10 C8 C13 O9 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O9 2 C9 HO9 CONECT O7 2 C7 C1' CONECT C1' 4 O7 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' C7' C8' CONECT C7' 4 N3' H7'1 H7'2 H7'3 CONECT C8' 4 N3' H8'1 H8'2 H8'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' H1 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT H11 1 O11 CONECT HO6 1 O6 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H4 1 C3 CONECT H3 1 C2 CONECT H2 1 C1 CONECT H10 1 C10 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HO9 1 O9 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H4' 1 C4' CONECT H1 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET ERT 80 HETSYN ERT 4-METHOXY-E-RHODOMYCIN T HETNAM ERT METHYL (4R)-2-ETHYL-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DI HETNAM 2 ERT OXO-4-{[2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-RIBO-HE HETNAM 3 ERT XOPYRANOSYL]OXY}-1H,2H,3H,4H,6H,11H-TETRACENE-1-CARBOXY HETNAM 4 ERT LATE FORMUL ERT C31 H37 N1 O11 RESIDUE ERU 67 CONECT C22 4 C21 H22 H22A H22B CONECT C21 4 C22 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C19 C17 H18 H18A CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 O N CONECT O 1 C1 CONECT N 3 C1 HN HNA CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN 1 N CONECT HNA 1 N END HET ERU 67 HETSYN ERU Erucamide, erucylamide HETNAM ERU (13Z)-docos-13-enamide FORMUL ERU C22 H43 N1 O1 RESIDUE ERY 118 CONECT C10 4 C11 C9 C34 H10 CONECT C11 4 C10 C12 O12 H11 CONECT C12 4 C11 C13 C35 O13 CONECT C13 4 C12 O2 C36 H13 CONECT O2 2 C13 C1 CONECT C2 4 C3 C1 C30 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C31 H4 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 C7 C32 O10 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C33 H8 CONECT C9 3 C10 C8 O11 CONECT O11 1 C9 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT O3 2 C3 C14 CONECT O7 2 C5 C22 CONECT C34 4 C10 H341 H342 H343 CONECT C33 4 C8 H331 H332 H333 CONECT C35 4 C12 H351 H352 H353 CONECT O12 2 C11 HO12 CONECT O13 2 C12 HO13 CONECT C36 4 C13 C37 H361 H362 CONECT C30 4 C2 H301 H302 H303 CONECT C32 4 C6 H321 H322 H323 CONECT O10 2 C6 HO10 CONECT C22 4 O7 C23 O9 H22 CONECT C23 4 C22 C24 O8 H23 CONECT C24 4 C23 C25 N1 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C22 C26 CONECT N1 3 C24 C28 C29 CONECT C27 4 C26 H271 H272 H273 CONECT O8 2 C23 HO8 CONECT C28 4 N1 H281 H282 H283 CONECT C14 4 O3 C15 O4 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O5 C19 CONECT C17 4 C16 C18 O6 H17 CONECT C18 4 C17 O4 C21 H18 CONECT O4 2 C14 C18 CONECT O5 2 C16 C20 CONECT O6 2 C17 HO6 CONECT C20 4 O5 H201 H202 H203 CONECT C29 4 N1 H291 H292 H293 CONECT C21 4 C18 H211 H212 H213 CONECT C37 4 C36 H371 H372 H373 CONECT C31 4 C4 H311 H312 H313 CONECT C19 4 C16 H191 H192 H193 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HO10 1 O10 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO8 1 O8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO6 1 O6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET ERY 118 HETNAM ERY ERYTHROMYCIN A FORMUL ERY C37 H67 N1 O13 RESIDUE ES0 18 CONECT NAA 3 CAH HNAA HNAB CONECT OAB 2 CAI HOAB CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAI HAD CONECT CAE 3 CAC CAJ HAE CONECT NAF 2 CAH CAJ CONECT NAG 3 CAH CAK HNAG CONECT CAH 3 NAA NAF NAG CONECT CAI 3 OAB CAD CAK CONECT CAJ 3 CAE NAF CAK CONECT CAK 3 NAG CAI CAJ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HNAG 1 NAG END HET ES0 18 HETNAM ES0 2-amino-1H-benzimidazol-7-ol FORMUL ES0 C7 H7 N3 O1 RESIDUE ES1 18 CONECT O01 2 CAF HO01 CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD NAH HAE CONECT CAF 3 O01 CAD CAL CONECT CAG 3 CAI CAK HAG CONECT NAH 2 CAE CAM CONECT CAI 3 CAG CAL HAI CONECT CAJ 3 CAK CAM HAJ CONECT CAK 3 CAG CAJ HAK CONECT CAL 3 CAF CAI CAM CONECT CAM 3 NAH CAJ CAL CONECT HO01 1 O01 CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK END HET ES1 18 HETNAM ES1 quinolin-4-ol FORMUL ES1 C9 H7 N1 O1 RESIDUE ES2 17 CONECT C10 3 C05 N09 C11 CONECT CL01 1 C02 CONECT C02 3 CL01 C03 C11 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C10 C04 C06 CONECT C06 4 C05 C07 H06 H06A CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C10 C07 HN09 CONECT C11 3 C10 C02 H11 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT HN09 1 N09 CONECT H11 1 C11 END HET ES2 17 HETNAM ES2 6-chloro-1,3-dihydro-2H-indol-2-one FORMUL ES2 C8 H6 Cl1 N1 O1 RESIDUE ES3 9 CONECT BR01 1 C02 CONECT C02 3 BR01 C03 N06 CONECT C03 3 C02 N04 H03 CONECT N04 3 C03 C05 HN04 CONECT C05 3 N04 N06 H05 CONECT N06 2 C02 C05 CONECT H03 1 C03 CONECT HN04 1 N04 CONECT H05 1 C05 END HET ES3 9 HETNAM ES3 4-bromo-1H-imidazole FORMUL ES3 C3 H3 Br1 N2 RESIDUE ES4 13 CONECT C10 3 C02 C06 N09 CONECT CL01 1 C02 CONECT C02 3 C10 CL01 N03 CONECT N03 2 C02 C04 CONECT C04 3 N03 N05 H04 CONECT N05 2 C04 C06 CONECT C06 3 C10 N05 N07 CONECT N07 3 C06 C08 HN07 CONECT C08 3 N07 N09 H08 CONECT N09 2 C10 C08 CONECT H04 1 C04 CONECT HN07 1 N07 CONECT H08 1 C08 END HET ES4 13 HETNAM ES4 6-chloro-9H-purine FORMUL ES4 C5 H3 Cl1 N4 RESIDUE ES5 19 CONECT C10 3 C05 C09 C11 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 C03 C11 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C10 C04 N06 CONECT N06 2 C05 C07 CONECT C07 3 N06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C10 C08 H09 CONECT C11 3 C10 C02 H11 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 END HET ES5 19 HETNAM ES5 quinolin-6-amine FORMUL ES5 C9 H8 N2 RESIDUE ES6 15 CONECT O01 1 C02 CONECT C02 3 O01 O03 C04 CONECT O03 2 C02 H5 CONECT C04 3 C02 C05 C09 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 N08 H07 CONECT N08 3 C07 C09 HN08 CONECT C09 3 C04 N08 O10 CONECT O10 1 C09 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT HN08 1 N08 CONECT H5 1 O03 END HET ES6 15 HETNAM ES6 2-oxo-1,2-dihydropyridine-3-carboxylic acid FORMUL ES6 C6 H5 N1 O3 RESIDUE ES7 20 CONECT C10 3 N02 N09 N11 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C10 C01 C03 CONECT C03 3 N02 C04 C08 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C03 C07 N09 CONECT N09 2 C10 C08 CONECT N11 3 C10 HN11 HN1A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT HN11 1 N11 CONECT HN1A 1 N11 END HET ES7 20 HETNAM ES7 1-methyl-1H-benzimidazol-2-amine FORMUL ES7 C8 H9 N3 RESIDUE ES9 15 CONECT C10 3 C02 C09 H10 CONECT CL01 1 C02 CONECT C02 3 C10 CL01 C03 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 N06 C09 CONECT N06 3 C05 C07 HN06 CONECT C07 3 N06 N08 H07 CONECT N08 2 C07 C09 CONECT C09 3 C10 C05 N08 CONECT H10 1 C10 CONECT H03 1 C03 CONECT H04 1 C04 CONECT HN06 1 N06 CONECT H07 1 C07 END HET ES9 15 HETNAM ES9 5-chloro-1H-benzimidazole FORMUL ES9 C7 H5 Cl1 N2 RESIDUE ESA 12 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 S H21 H22 CONECT S 4 C2 O1 O2 O3 CONECT O1 1 S CONECT O2 2 S HO2 CONECT O3 1 S CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET ESA 12 HETNAM ESA ETHANESULFONIC ACID FORMUL ESA C2 H6 O3 S1 RESIDUE ESB 31 CONECT OX 1 CD1 CONECT C2 4 C1 H2 H2A H2B CONECT C1 4 C2 N1 H1 H1A CONECT N1 2 C1 CE2 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 OX CG CE1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 N1 CD2 CZ CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT OXT 2 C HOXT CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HOXT 1 OXT END HET ESB 31 HETNAM ESB 3-[(3E)-3-(ETHYLIMINO)-4-HYDROXY-6-OXOCYCLOHEXA-1,4-DIE HETNAM 2 ESB N-1-YL]-L-ALANINE FORMUL ESB C11 H14 N2 O4 RESIDUE ESC 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CD CONECT C 3 CA O OXT CONECT O 1 C CONECT CD 4 SD CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET ESC 23 HETNAM ESC 2-AMINO-4-ETHYL SULFANYL BUTYRIC ACID FORMUL ESC C6 H13 N1 O2 S1 RESIDUE ESD 17 CONECT N 3 CD H HN2 CONECT CG 4 SB CD HG1 HG2 CONECT SB 2 CG CA CONECT CD 4 N CG HD2 HD1 CONECT CA 4 SB C HA2 HA1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD2 1 CD CONECT HD1 1 CD CONECT HA2 1 CA CONECT HA1 1 CA CONECT HXT 1 OXT END HET ESD 17 HETNAM ESD (2-AMINO-ETHYLSULFANYL)-ACETIC ACID FORMUL ESD C4 H9 N1 O2 S1 RESIDUE ESE 40 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 O01 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 H3 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H4 CONECT C07 4 C05 C08 C12 H5 CONECT C08 4 C07 C09 H6 H7 CONECT C09 4 C08 C10 C13 H8 CONECT C10 4 C09 C11 C15 C16 CONECT C11 4 C10 C12 H9 H10 CONECT C12 4 C07 C11 H11 H12 CONECT C13 4 C09 C14 H13 H14 CONECT C14 4 C13 C15 H15 H16 CONECT C15 4 C10 C14 O02 H17 CONECT C16 4 C10 H18 H19 H20 CONECT O01 2 C02 H21 CONECT O02 2 C15 H22 CONECT H1 1 C01 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 O01 CONECT H22 1 O02 END HET ESE 40 HETNAM ESE (1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro- HETNAM 2 ESE 1H-inden-1-ol FORMUL ESE C16 H22 O2 RESIDUE ESG 53 CONECT C1 3 O11 O12 CA1 CONECT N1 3 CA1 HN1 H23 CONECT C2 3 O2 N3 CA2 CONECT N2 3 CA2 CD1 HN2 CONECT O2 1 C2 CONECT C3 3 O31 O32 CA3 CONECT N3 3 C2 CA3 HN3 CONECT C1' 4 C2' H1' H1'A H1'B CONECT N1' 3 C2' C3' C6' CONECT O1' 1 C3' CONECT O11 2 C1 HO11 CONECT O12 1 C1 CONECT C2' 4 C1' N1' H2' H2'A CONECT O2' 1 C6' CONECT C3' 3 N1' O1' C4' CONECT O31 1 C3 CONECT O32 2 C3 HO32 CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' SG2 H5' CONECT C6' 3 N1' O2' C5' CONECT CA1 4 C1 N1 CB1 H24 CONECT CA2 4 C2 N2 CB2 HA2 CONECT CA3 4 C3 N3 HA3 HA3A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CB2 4 CA2 SG2 HB2 HB2A CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT SG2 2 C5' CB2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H1'B 1 C1' CONECT HO11 1 O11 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO32 1 O32 CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT H23 1 N1 CONECT H24 1 CA1 END HET ESG 53 HETNAM ESG L-gamma-glutamyl-S-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3- HETNAM 2 ESG yl]-L-cysteinylglycine FORMUL ESG C16 H24 N4 O8 S1 RESIDUE ESH 63 CONECT N1 2 C3 H20 CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 H12 H11 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H5 CONECT C8 3 C9 C7 H6 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H8 CONECT C5 3 C4 C6 H9 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C17 4 C16 N19 C18 H17 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H29 CONECT C31 3 C32 C30 H28 CONECT C30 3 C31 C26 CL30 CONECT C26 3 C30 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C18 4 C17 C41 C42 H18 CONECT C41 4 C18 H323 H322 H321 CONECT C42 4 C18 H333 H332 H331 CONECT CL30 1 C30 CONECT H20 1 N1 CONECT H12 1 N2 CONECT H11 1 N2 CONECT H5 1 C9 CONECT H6 1 C8 CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C32 CONECT H28 1 C31 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H323 1 C41 CONECT H322 1 C41 CONECT H321 1 C41 CONECT H333 1 C42 CONECT H332 1 C42 CONECT H331 1 C42 END HET ESH 63 HETNAM ESH 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPRO HETNAM 2 ESH PYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BE HETNAM 3 ESH NZENECARBOXIMIDAMIDE FORMUL ESH C26 H31 Cl1 N4 O1 RESIDUE ESI 21 CONECT C0 3 C1 N1 N2 CONECT C1 3 C0 S2 C5 CONECT N1 3 C0 HH11 HH12 CONECT N2 3 C0 HH21 HH22 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C1 C4 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 I9 CONECT I9 1 C9 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET ESI 21 HETNAM ESI 4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE FORMUL ESI C9 H8 I1 N2 S1 1+ RESIDUE ESJ 26 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 2 CA CAM CONECT CB 4 CA SAJ HB1C HB2C CONECT SAJ 2 CB CAM CONECT CAM 3 N SAJ CAO CONECT CAO 3 CAM NAI SAK CONECT NAI 2 CAO CAP CONECT CAP 3 NAI CAE CAQ CONECT CAE 3 CAP CAD HAE CONECT CAD 3 CAE CAN HAD CONECT CAN 3 CAD OAC CAF CONECT OAC 2 CAN HAC CONECT CAF 3 CAN CAQ HAF CONECT CAQ 3 CAP CAF SAK CONECT SAK 2 CAO CAQ CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAC 1 OAC CONECT HAF 1 CAF END HET ESJ 26 HETNAM ESJ (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1, HETNAM 2 ESJ 3-thiazole-4-carboxylic acid FORMUL ESJ C11 H8 N2 O3 S2 RESIDUE ESL 45 CONECT C2 4 C3 C12 C21 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C7 C10 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 O1 C8 H7 CONECT O1 2 C7 HO1 CONECT C8 4 C7 O2 C9 H8 CONECT O2 2 C8 HO2 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C5 C9 C12 H10 CONECT C12 4 C2 C10 C14 H12 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 O3 C19 CONECT O3 2 C18 HO3 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C2 C16 C20 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT H19 1 C19 CONECT H20 1 C20 END HET ESL 45 HETSYN ESL 1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL HETNAM ESL ESTRIOL FORMUL ESL C18 H24 O3 RESIDUE ESM 48 CONECT C1 3 C10 C2 HC1 CONECT C10 3 C1 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H14C CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17C CONECT C18 4 C13 H181 H182 H183 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C14 C7 C9 HC8 CONECT C9 4 C10 C11 C8 HC9 CONECT O17 2 C17 H17O CONECT O3 2 C3 HO3 CONECT O2 2 C2 C19 CONECT C19 4 O2 H191 H192 H193 CONECT HC1 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14C 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17C 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HC4 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H17O 1 O17 CONECT HO3 1 O3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET ESM 48 HETSYN ESM 2-METHOXYESTRADIOL HETNAM ESM 1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER FORMUL ESM C19 H26 O3 RESIDUE ESO 47 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 P CONECT P 4 O3 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 O17 CONECT O17 1 C17 CONECT C18 4 C13 H181 H182 H183 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET ESO 47 HETNAM ESO O3-PHOSPHONOESTRONE FORMUL ESO C18 H23 O5 P1 RESIDUE ESP 20 CONECT C0 3 C1 N1 N2 CONECT C1 3 C0 S2 C5 CONECT N1 3 C0 HH11 HH12 CONECT N2 3 C0 HH21 HH22 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 N6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C1 C4 H5 CONECT N6 2 C3 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET ESP 20 HETNAM ESP THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDINE FORMUL ESP C8 H8 N3 S1 1+ RESIDUE ESR 46 CONECT C1 3 C2 C6 O1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 C10 H3 CONECT C4 4 C3 C5 C13 H4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT C10 4 C3 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C16 H12 CONECT C13 4 C4 C12 C19 H13 CONECT C16 4 C12 C17 C24 H16 CONECT C17 4 C16 C26 C27 C18 CONECT C19 4 C13 C18 H191 H192 CONECT C24 4 C16 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C17 C25 O26 CONECT C27 4 C17 H271 H272 H273 CONECT O1 1 C1 CONECT C18 4 C17 C19 H181 H182 CONECT O26 1 C26 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H181 1 C18 CONECT H182 1 C18 END HET ESR 46 HETSYN ESR (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE HETSYN 2 ESR -3,17(2H,4H)-DIONE HETNAM ESR 5-ALPHA-ESTRAN-3,17-DIONE FORMUL ESR C18 H26 O2 RESIDUE EST 44 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO7 CONECT C18 4 C13 H181 H182 H183 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO7 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET EST 44 HETNAM EST ESTRADIOL FORMUL EST C18 H24 O2 RESIDUE ESX 21 CONECT C0 3 C1 N1 N2 CONECT C1 3 C0 S2 C5 CONECT N1 3 C0 HH11 HH12 CONECT N2 3 C0 HH21 HH22 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C1 C4 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET ESX 21 HETNAM ESX BENZO[B]THIOPHENE-2-CARBOXAMIDINE FORMUL ESX C9 H9 N2 S1 1+ RESIDUE ESY 86 CONECT C1 3 C2 C43 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C42 CONECT C5 4 C4 O6 H5 H5A CONECT O6 2 C5 C7 CONECT C7 3 O6 N8 O41 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 C40 H9 CONECT C10 3 C9 N11 O39 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C13 C29 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 C19 O28 CONECT C19 4 C18 C20 O27 H19 CONECT C20 4 C19 C21 C23 H20 CONECT C21 3 C20 O22 H21 CONECT O22 1 C21 CONECT C23 4 C20 C24 C26 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C23 H26 H26A H26B CONECT O27 2 C19 HO27 CONECT C29 3 C12 O30 O38 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H31 H31A CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT O28 1 C18 CONECT O38 1 C29 CONECT O39 1 C10 CONECT C40 4 C9 H40 H40A H40B CONECT O41 1 C7 CONECT C42 3 C4 C43 H42 CONECT C43 3 C1 C42 H43 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO27 1 O27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 END HET ESY 86 HETNAM ESY benzyl N-[(benzyloxy)carbonyl]-L-alanyl-N~6~-[(2R,3S,4S HETNAM 2 ESY )-3-formyl-2-hydroxy-4-methylhexanoyl]-L-lysinate FORMUL ESY C32 H43 N3 O8 RESIDUE ESZ 44 CONECT BR2 1 C8 CONECT C8 4 BR2 C7 C9 H1 CONECT C7 4 C8 O1 C5 H2 CONECT O1 2 C7 H3 CONECT C5 4 C7 C6 C4 C10 CONECT C6 4 C5 H4 H5 H6 CONECT C4 4 C5 C3 H7 H8 CONECT C3 4 C4 C2 H9 H10 CONECT C2 4 C3 C12 C21 H11 CONECT C12 4 C2 C10 C14 H12 CONECT C10 4 C5 C12 C9 H13 CONECT C9 4 C8 C10 H14 H15 CONECT C21 3 C2 C20 C16 CONECT C20 3 C21 C19 H16 CONECT C19 3 C20 C18 H17 CONECT C18 3 C19 O3 C17 CONECT O3 2 C18 H18 CONECT C17 3 C18 C16 H19 CONECT C16 3 C21 C17 C15 CONECT C15 4 C16 C14 H20 H21 CONECT C14 4 C12 C15 H22 H23 CONECT H1 1 C8 CONECT H2 1 C7 CONECT H3 1 O1 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 C12 CONECT H13 1 C10 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C20 CONECT H17 1 C19 CONECT H18 1 O3 CONECT H19 1 C17 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C14 CONECT H23 1 C14 END HET ESZ 44 HETNAM ESZ (14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene HETNAM 2 ESZ -3,17-diol FORMUL ESZ C18 H23 Br1 O2 RESIDUE ET 44 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N23 CONECT C4 3 C3 C14 H4 CONECT N5 3 C6 C14 C21 CONECT C6 3 N5 C11 C15 CONECT C7 3 C8 C11 H7 CONECT C8 3 C7 C9 N24 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C6 C7 C12 CONECT C12 3 C10 C11 C13 CONECT C13 3 C1 C12 C14 CONECT C14 3 C4 N5 C13 CONECT C15 3 C6 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 N5 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT N23 3 C3 H231 H232 CONECT N24 3 C8 H241 H242 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H241 1 N24 CONECT H242 1 N24 END HET ET 44 HETNAM ET ETHIDIUM FORMUL ET C21 H20 N3 1+ RESIDUE ET0 29 CONECT N1 3 C4 C3 HN1 CONECT C4 3 N1 C8 C1 CONECT C5 3 O2 O1 C9 CONECT C6 3 C10 C1 H6 CONECT C7 4 C9 C2 H7 H7A CONECT C8 3 C4 C11 H8 CONECT C10 3 C6 C11 O3 CONECT O2 1 C5 CONECT O1 2 C5 HO1 CONECT C9 4 C5 C7 H9 H9A CONECT C2 3 C7 C3 C1 CONECT C3 3 N1 C2 H3 CONECT C1 3 C4 C6 C2 CONECT C11 3 C8 C10 H11 CONECT O3 2 C10 C12 CONECT C12 4 O3 H12 H12A H12B CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN1 1 N1 END HET ET0 29 HETNAM ET0 3-(5-methoxy-1H-indol-3-yl)propanoic acid FORMUL ET0 C12 H13 N1 O3 RESIDUE ET1 46 CONECT C13 4 C12 C14 H13 H13A CONECT C17 3 C16 C18 H17 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C16 H21 CONECT N01 3 C02 C05 S15 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C12 CONECT C04 3 C03 C05 C09 CONECT C05 3 N01 C04 C08 CONECT C06 3 C07 C09 O10 CONECT C07 3 C06 C08 H07 CONECT C08 3 C05 C07 H08 CONECT C09 3 C04 C06 H09 CONECT O10 2 C06 C11 CONECT C11 4 O10 H11 H11A H11B CONECT C12 4 C13 C03 H12 H12A CONECT C14 3 C13 O24 O25 CONECT S15 4 N01 C16 O22 O23 CONECT C16 3 C17 C21 S15 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 O26 CONECT O22 1 S15 CONECT O23 1 S15 CONECT O24 1 C14 CONECT O25 2 C14 HO25 CONECT O26 2 C19 C27 CONECT C27 4 O26 H27 H27A H27B CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H02 1 C02 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H18 1 C18 CONECT HO25 1 O25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET ET1 46 HETNAM ET1 3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-y HETNAM 2 ET1 l}propanoic acid FORMUL ET1 C19 H19 N1 O6 S1 RESIDUE ET2 17 CONECT NAA 3 CAI HNAA HNAB CONECT FAB 1 CAH CONECT CAC 3 CAD CAH HAC CONECT CAD 3 CAC CAK HAD CONECT CAE 3 CAH CAJ HAE CONECT NAF 3 CAI CAJ HNAF CONECT NAG 2 CAI CAK CONECT CAH 3 FAB CAC CAE CONECT CAI 3 NAA NAF NAG CONECT CAJ 3 CAE NAF CAK CONECT CAK 3 CAD NAG CAJ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HNAF 1 NAF END HET ET2 17 HETNAM ET2 6-fluoro-1H-benzimidazol-2-amine FORMUL ET2 C7 H6 F1 N3 RESIDUE ETA 11 CONECT CA 4 N CB HA1 HA2 CONECT N 3 CA HN1 HN2 CONECT CB 4 CA O HB1 HB2 CONECT O 2 CB HO CONECT HA1 1 CA CONECT HA2 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO 1 O END HET ETA 11 HETNAM ETA ETHANOLAMINE FORMUL ETA C2 H7 N1 O1 RESIDUE ETB 80 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H6A1 H6A2 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HO8A CONECT O9A 2 P3B HO9A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5B1 H5B2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A HO1A CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5A CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP HCP1 HCP2 CONECT CDP 4 CBP HDP1 HDP2 HDP3 CONECT CEP 4 CBP HEP1 HEP2 HEP3 CONECT CAP 4 CBP OAP C9P HAP CONECT OAP 2 CAP HOAP CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8P CONECT C7P 4 N8P C6P H7P1 H7P2 CONECT C6P 4 C7P C5P H6P1 H6P2 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4P CONECT C3P 4 N4P H3P1 H3P2 H3P3 CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3B 1 C3B CONECT HO8A 1 O8A CONECT HO9A 1 O9A CONECT H4B 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT HO1A 1 O1A CONECT HO5A 1 O5A CONECT HCP1 1 CCP CONECT HCP2 1 CCP CONECT HDP1 1 CDP CONECT HDP2 1 CDP CONECT HDP3 1 CDP CONECT HEP1 1 CEP CONECT HEP2 1 CEP CONECT HEP3 1 CEP CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HN8P 1 N8P CONECT H7P1 1 C7P CONECT H7P2 1 C7P CONECT H6P1 1 C6P CONECT H6P2 1 C6P CONECT HN4P 1 N4P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P END HET ETB 80 HETSYN ETB [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(p HETSYN 2 ETB hosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy- HETSYN 3 ETB 2,2-dimethyl-4-{[3-(methylamino)-3-oxopropyl]amino}-4-o HETSYN 4 ETB xobutyl dihydrogen diphosphate HETNAM ETB Ethyl Coenzyme A FORMUL ETB C20 H34 N7 O16 P3 RESIDUE ETC 48 CONECT C22 4 C21 H221 H222 H223 CONECT C21 4 C22 C11 H211 H212 CONECT C11 4 C21 C12 C9 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C9 3 C11 C8 C10 CONECT C8 3 C9 C14 C7 CONECT C14 3 C8 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O25 C18 CONECT O25 2 C17 H25 CONECT C18 3 C17 C13 H18 CONECT C13 3 C12 C14 C18 CONECT C10 3 C9 C5 C1 CONECT C5 3 C10 C6 C4 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C8 C6 C20 HC7 CONECT C20 4 C7 C19 H201 H202 CONECT C19 4 C20 H191 H192 H193 CONECT C4 3 C5 C3 HC4 CONECT C3 3 C4 O23 C2 CONECT O23 2 C3 H23 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C10 C2 HC1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H25 1 O25 CONECT H18 1 C18 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC7 1 C7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC4 1 C4 CONECT H23 1 O23 CONECT HC2 1 C2 CONECT HC1 1 C1 END HET ETC 48 HETNAM ETC (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8 HETNAM 2 ETC -DIOL FORMUL ETC C22 H24 O2 RESIDUE ETD 4 CONECT C10 2 C11 H10 CONECT C11 2 C10 H11 CONECT H10 1 C10 CONECT H11 1 C11 END HET ETD 4 HETNAM ETD ETHENYLENE GROUP FORMUL ETD C2 H2 RESIDUE ETE 34 CONECT OH2 2 C12 HO2 CONECT C12 4 OH2 C22 H121 H122 CONECT C22 4 C12 OH3 H221 H222 CONECT OH3 2 C22 C23 CONECT C13 4 C23 OH4 H131 H132 CONECT C23 4 OH3 C13 H231 H232 CONECT OH4 2 C13 C24 CONECT C14 4 C24 OH5 H141 H142 CONECT C24 4 OH4 C14 H241 H242 CONECT OH5 2 C14 C25 CONECT C15 4 C25 OH6 H151 H152 CONECT C25 4 OH5 C15 H251 H252 CONECT OH6 2 C15 C26 CONECT C26 4 OH6 H261 H262 H263 CONECT HO2 1 OH2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET ETE 34 HETNAM ETE 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL FORMUL ETE C9 H20 O5 RESIDUE ETF 9 CONECT C1 4 C2 F1 F2 F3 CONECT C2 4 C1 O H21 H22 CONECT O 2 C2 HO CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO 1 O END HET ETF 9 HETNAM ETF TRIFLUOROETHANOL FORMUL ETF C2 H3 F3 O1 RESIDUE ETG 79 CONECT C1 4 C2 C5 H1 H1A CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 C8 H3 H3A CONECT C4 4 C2 C9 H4 H4A CONECT C5 4 C1 C6 C7 H5 CONECT C6 4 C5 C8 H6 H6A CONECT C7 4 C5 C9 H7 H7A CONECT C8 4 C3 C6 C10 H8 CONECT C9 4 C4 C7 C10 C24 CONECT C10 4 C8 C9 H10 H10A CONECT C11 3 C12 C14 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 N21 CONECT C15 3 C14 C16 C20 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 C18 S36 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C14 C22 C23 CONECT C22 4 N21 H22 H22A H22B CONECT C23 4 N21 H23 H23A H23B CONECT C24 3 C9 N25 O38 CONECT N25 3 C24 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 O28 H27 H27A CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 O31 H30 H30A CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT N34 3 C33 S36 HN34 CONECT O35 1 S36 CONECT S36 4 C17 N34 O35 O37 CONECT O37 1 S36 CONECT O38 1 C24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN34 1 N34 END HET ETG 79 HETNAM ETG (3S,5S,7S)-N-(2-{2-[2-({[5-(dimethylamino)naphthalen-1- HETNAM 2 ETG yl]sulfonyl}amino)ethoxy]ethoxy}ethyl)tricyclo[3.3.1.1~ HETNAM 3 ETG 3,7~]decane-1-carboxamide FORMUL ETG C29 H41 N3 O5 S1 RESIDUE ETH 7 CONECT C1 3 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ETH 7 HETNAM ETH ETHYL GROUP FORMUL ETH C2 H5 RESIDUE ETI 8 CONECT C1 4 C2 I H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT I 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ETI 8 HETNAM ETI IODOETHANE FORMUL ETI C2 H5 I1 RESIDUE ETM 21 CONECT SD 2 C1 HSD CONECT C1 4 SD C2 H11 H12 CONECT C2 4 C1 N1 H21 H22 CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H31 H32 H33 CONECT C4 4 N1 H41 H42 H43 CONECT C5 4 N1 H51 H52 H53 CONECT HSD 1 SD CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET ETM 21 HETNAM ETM 2-(TRIMETHYLAMMONIUM)ETHYL THIOL FORMUL ETM C5 H14 N1 S1 1+ RESIDUE ETN 13 CONECT N 3 C C1 HN CONECT C 4 N H1 H2 H3 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT HN 1 N CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET ETN 13 HETNAM ETN METHYLETHYLAMINE FORMUL ETN C3 H9 N1 RESIDUE ETO 11 CONECT CB 4 CA HB1 HB2 HB3 CONECT CA 4 CB O2 HA1 HA2 CONECT O2 2 CA C CONECT C 3 O2 O H CONECT O 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT H 1 C END HET ETO 11 HETNAM ETO ETHOXYCARBONYL GROUP FORMUL ETO C3 H6 O2 RESIDUE ETP 41 CONECT B 3 O1 O2 C1 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT C1 3 B C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 N1 C4 CONECT N1 3 C3 S1 HN1 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT S1 4 N1 O3 O4 C10 CONECT O3 1 S1 CONECT O4 1 S1 CONECT S3 2 C7 C10 CONECT C7 3 S3 C8 HC7 CONECT C8 3 C7 C9 S2 CONECT C9 3 C8 C10 HC9 CONECT C10 3 S1 S3 C9 CONECT S2 4 C8 O6 O5 C11 CONECT O6 1 S2 CONECT O5 1 S2 CONECT C11 3 S2 C16 C12 CONECT C16 3 C11 C15 HC16 CONECT C15 3 C16 C14 HC15 CONECT C14 3 C15 C13 HC14 CONECT C13 3 C14 C12 HC13 CONECT C12 3 C11 C13 HC12 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HN1 1 N1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT HC16 1 C16 CONECT HC15 1 C15 CONECT HC14 1 C14 CONECT HC13 1 C13 CONECT HC12 1 C12 END HET ETP 41 HETNAM ETP 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLB HETNAM 2 ETP ORONIC ACID FORMUL ETP C16 H14 B1 N1 O6 S3 RESIDUE ETQ 48 CONECT C1 3 O1 C2 C7 CONECT N1 3 C8 C9 HN1 CONECT O1 2 C1 HO1 CONECT CL1 1 C4 CONECT C2 3 C1 C3 C16 CONECT N2 3 C10 C13 C14 CONECT O2 2 C5 C6 CONECT C3 3 C2 C4 H3 CONECT O3 1 C8 CONECT C4 3 CL1 C3 C5 CONECT C5 3 O2 C4 C7 CONECT C6 4 O2 H6 H6A H6B CONECT C7 3 C1 C5 C8 CONECT C8 3 N1 O3 C7 CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 N2 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 N2 C12 H13 H13A CONECT C14 4 N2 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C2 C17 H16 H16A CONECT C17 4 C16 H17 H17A H17B CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET ETQ 48 HETNAM ETQ 3-chloro-5-ethyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl HETNAM 2 ETQ }-6-hydroxy-2-methoxybenzamide FORMUL ETQ C17 H25 Cl1 N2 O3 RESIDUE ETR 57 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O N CONECT O 1 C15 CONECT N 3 C15 C21 HN CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 N C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HN 1 N CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET ETR 57 HETNAM ETR N-ETHYL RETINAMIDE FORMUL ETR C22 H33 N1 O1 RESIDUE ETS 35 CONECT S1 2 C2 C9 CONECT C2 3 S1 C3 S10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 4 C4 C6 N14 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 S8 C15 H7 CONECT S8 4 C7 C9 O16 O17 CONECT C9 3 S1 C4 S8 CONECT S10 4 C2 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 S10 HN31 HN32 CONECT N14 3 C5 C18 HN4 CONECT C15 4 C7 H151 H152 H153 CONECT O16 1 S8 CONECT O17 1 S8 CONECT C18 4 N14 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN31 1 N13 CONECT HN32 1 N13 CONECT HN4 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET ETS 35 HETSYN ETS Dorzolamide HETNAM ETS (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIEN HETNAM 2 ETS O(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE FORMUL ETS C10 H16 N2 O4 S3 RESIDUE ETT 57 CONECT C01 3 CAL CAM CBD CONECT C02 3 CAM CAX H02 CONECT C03 4 CAI CAQ H03 H03A CONECT CAB 4 CAO HAB HABA HABB CONECT OAC 1 CAO CONECT OAD 2 CAP HOAD CONECT OAE 2 CAK HOAE CONECT OAF 1 CAP CONECT OAG 2 CAS H9 CONECT OAH 2 CAT HOAH CONECT CAI 3 C03 CAJ HAI CONECT OAI 2 CAU H12 CONECT CAJ 3 CAI CAX HAJ CONECT CAK 4 OAE CAS HAK HAKA CONECT CAL 3 C01 CAN HAL CONECT CAM 3 C01 C02 HAM CONECT NAM 3 CAO CAV HNAM CONECT CAN 3 CAL CAX HAN CONECT OAN 2 CAR CAW CONECT CAO 3 CAB OAC NAM CONECT CAP 3 OAD OAF CAR CONECT CAQ 3 C03 CAR CAT CONECT CAR 3 OAN CAP CAQ CONECT CAS 4 OAG CAK CAU H20 CONECT CAT 4 OAH CAQ CAV HAT CONECT CAU 4 OAI CAS CAW H22 CONECT CAV 4 NAM CAT CAW HAV CONECT CAW 4 OAN CAU CAV HAW CONECT CAX 3 C02 CAJ CAN CONECT CBD 4 C01 HBD HBDA HBDB CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT H9 1 OAG CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT H12 1 OAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HNAM 1 NAM CONECT HAN 1 CAN CONECT H20 1 CAS CONECT HAT 1 CAT CONECT H22 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBDB 1 CBD END HET ETT 57 HETNAM ETT 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-me HETNAM 2 ETT thylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-en HETNAM 3 ETT onic acid FORMUL ETT C21 H27 N1 O8 RESIDUE ETV 26 CONECT O4 1 C9 CONECT C9 3 O4 N5 N4 CONECT N5 2 C9 C10 CONECT C10 3 N5 N6 C11 CONECT N6 3 C10 HN61 HN62 CONECT C11 3 C10 F2 C12 CONECT F2 1 C11 CONECT C12 3 C11 N4 H12 CONECT N4 3 C9 C12 C13 CONECT C13 4 N4 O5 C14 H13 CONECT O5 2 C13 C15 CONECT C15 4 O5 C16 S2 H15 CONECT C16 4 C15 O6 H161 H162 CONECT O6 2 C16 HO6 CONECT S2 2 C15 C14 CONECT C14 4 C13 S2 H141 H142 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO6 1 O6 CONECT H141 1 C14 CONECT H142 1 C14 END HET ETV 26 HETSYN ETV 5-FLUORO-(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; (-)-BETA- HETSYN 2 ETV 2',3'-DIDEOXY-5-FLUORO-3'-THIACYTIDINE; EMTRICITABINE; HETSYN 3 ETV EMTRIVA HETNAM ETV 4-AMINO-5-FLUORO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATH HETNAM 2 ETV IOLAN-5-YL]PYRIMIDIN-2(1H)-ONE FORMUL ETV C8 H10 F1 N3 O3 S1 RESIDUE ETX 16 CONECT C2 4 O2 C1 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT O1 2 C1 HO1 CONECT C1 4 C2 O1 H11 H12 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 END HET ETX 16 HETNAM ETX 2-ETHOXYETHANOL FORMUL ETX C4 H10 O2 RESIDUE ETY 19 CONECT C8 4 C7 H81 H82 H83 CONECT C7 4 C8 CG H71 H72 CONECT CG 3 C7 C3 C5 CONECT C3 3 CG C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 CG C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O1 CONECT O1 2 C1 HO1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 END HET ETY 19 HETNAM ETY 4-ethylphenol FORMUL ETY C8 H10 O1 RESIDUE ETZ 15 CONECT O1 2 C2 C3 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 O1 C1 H4 H5 CONECT C3 4 O1 C4 H6 H7 CONECT C4 4 C3 H8 H9 H10 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C4 END HET ETZ 15 HETNAM ETZ diethyl ether FORMUL ETZ C4 H10 O1 RESIDUE EU 1 END HET EU 1 HETNAM EU EUROPIUM ION FORMUL EU Eu1 2+ RESIDUE EU3 1 END HET EU3 1 HETNAM EU3 EUROPIUM (III) ION FORMUL EU3 Eu1 3+ RESIDUE EUD 41 CONECT C1 4 C2 C12 H11 H12 CONECT C2 4 C1 C3 C8 H2 CONECT C3 4 C2 C4 C5 H33 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C2 C7 C9 C10 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C1 C11 C13 H121 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 H151 H152 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET EUD 41 HETNAM EUD EUDESMANE CATION FORMUL EUD C15 H26 RESIDUE EUG 24 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C10 H81 CONECT C9 4 O3 H91 H92 H93 CONECT O3 2 C3 C9 CONECT O4 2 C4 HO4 CONECT C10 4 C8 H10 H11 H12 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO4 1 O4 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 END HET EUG 24 HETSYN EUG Isoeugenol HETNAM EUG 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol FORMUL EUG C10 H12 O2 RESIDUE EUI 51 CONECT O20 1 C18 CONECT C18 3 O20 C15 N19 CONECT C15 3 C18 C14 C10 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 F17 C11 CONECT F17 1 C12 CONECT C11 3 C12 F16 C10 CONECT F16 1 C11 CONECT C10 3 C15 C11 N9 CONECT N9 3 C10 C5 H9 CONECT C5 3 N9 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 I8 C1 CONECT I8 1 C2 CONECT C6 3 C5 F7 C1 CONECT F7 1 C6 CONECT C1 3 C2 C6 H1 CONECT N19 3 C18 C23 C21 CONECT C23 4 N19 C22 H231 H232 CONECT C22 4 C23 C21 O24 C25 CONECT C21 4 N19 C22 H211 H212 CONECT O24 2 C22 H24 CONECT C25 4 C22 C30 N26 H25 CONECT C30 4 C25 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 C28 N26 H271 H272 CONECT N26 3 C25 C27 H26 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9 1 N9 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 O24 CONECT H25 1 C25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H26 1 N26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 END HET EUI 51 HETNAM EUI [3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AM HETNAM 2 EUI INO]PHENYL]-[3-OXIDANYL-3-[(2S)-PIPERIDIN-2-YL]AZETIDIN HETNAM 3 EUI -1-YL]METHANONE FORMUL EUI C21 H21 F3 I1 N3 O2 RESIDUE EUR 42 CONECT O01 2 C02 H01 CONECT C02 4 O01 C03 H021 H022 CONECT C03 3 C02 N04 N08 CONECT N04 2 C03 C05 CONECT C05 3 N04 CL1 C07 CONECT CL1 1 C05 CONECT C07 3 C05 N08 C09 CONECT N08 3 C03 C07 H08 CONECT C09 3 C07 O10 N11 CONECT O10 1 C09 CONECT N11 3 C09 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 3 C12 C14 C29 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 CL2 C18 CONECT CL2 1 C16 CONECT C18 3 C16 O19 C29 CONECT O19 2 C18 C20 CONECT C20 3 O19 C21 C28 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 CL3 C24 CONECT CL3 1 C22 CONECT C24 3 C22 C25 H24 CONECT C25 3 C24 C28 C26 CONECT C28 3 C20 C25 H28 CONECT C26 2 C25 N27 CONECT N27 1 C26 CONECT C29 3 C13 C18 F30 CONECT F30 1 C29 CONECT H01 1 O01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H08 1 N08 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H24 1 C24 END HET EUR 42 HETNAM EUR 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phen HETNAM 2 EUR oxy)-2-fluoranyl-phenyl]methyl]-2-(hydroxymethyl)-1H-im HETNAM 3 EUR idazole-5-carboxamide FORMUL EUR C19 H12 Cl3 F1 N4 O3 RESIDUE EUT 46 CONECT C1 3 C4 C5 H1 CONECT C2 3 C4 C6 H2 CONECT C3 3 C5 C6 H3 CONECT C4 3 C1 C2 N20 CONECT C5 3 C1 C3 F25 CONECT C6 3 C2 C3 F26 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 N19 N21 CONECT C9 3 C7 N22 O23 CONECT C10 3 N19 N20 N22 CONECT C11 4 C12 C17 H111 H112 CONECT C12 4 C11 N22 H121 H122 CONECT C13 4 C15 N21 H131 H132 CONECT C14 4 C16 N21 H141 H142 CONECT C15 4 C13 O24 H151 H152 CONECT C16 4 C14 O24 H161 H162 CONECT C17 4 C11 C18 N20 H17 CONECT C18 4 C17 F27 F28 F29 CONECT N19 2 C8 C10 CONECT N20 3 C4 C10 C17 CONECT N21 3 C8 C13 C14 CONECT N22 3 C9 C10 C12 CONECT O23 1 C9 CONECT O24 2 C15 C16 CONECT F25 1 C5 CONECT F26 1 C6 CONECT F27 1 C18 CONECT F28 1 C18 CONECT F29 1 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H17 1 C17 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 END HET EUT 46 HETNAM EUT (8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(t HETNAM 2 EUT rifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin HETNAM 3 EUT -4-one FORMUL EUT C18 H17 F5 N4 O2 RESIDUE EV0 22 CONECT O11 1 C3 CONECT C3 3 O11 C1 N5 CONECT C1 3 C3 C2 H1 CONECT N5 3 C3 C6 HN5 CONECT C6 3 N5 N7 N4 CONECT N7 3 C6 HN7 HN7A CONECT N4 2 C6 C2 CONECT C2 3 C1 N4 C8 CONECT C8 4 C2 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT H1 1 C1 CONECT HN5 1 N5 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET EV0 22 HETNAM EV0 2-amino-6-propylpyrimidin-4(3H)-one FORMUL EV0 C7 H11 N3 O1 RESIDUE EV1 46 CONECT C25 4 O24 H251 H252 H253 CONECT O24 2 C25 C16 CONECT C16 3 O24 C15 C17 CONECT C15 3 C16 O22 C14 CONECT O22 2 C15 C23 CONECT C23 4 O22 H231 H232 H233 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 C11 CONECT C11 4 C12 C10 H111 H112 CONECT C10 3 C11 N9 C3 CONECT N9 2 C10 C8 CONECT C8 3 N9 C7 H8 CONECT C7 3 C8 C2 H7 CONECT C2 3 C7 C3 C1 CONECT C3 3 C10 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O20 C6 CONECT O20 2 C5 C21 CONECT C21 4 O20 H211 H212 H213 CONECT C6 3 C5 C1 O18 CONECT C1 3 C2 C6 H1 CONECT O18 2 C6 C19 CONECT C19 4 O18 H191 H192 H193 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET EV1 46 HETNAM EV1 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE FORMUL EV1 C20 H21 N1 O4 RESIDUE EV2 30 CONECT N12 3 C10 HN12 HN1A CONECT C10 3 N12 N8 C9 CONECT N8 2 C10 C6 CONECT C6 3 N8 C4 C5 CONECT C4 3 C6 C2 H4 CONECT C2 3 C4 C1 H2 CONECT C9 3 C10 N7 N11 CONECT N7 2 C9 C5 CONECT C5 3 C6 N7 C3 CONECT C3 3 C5 C1 H3 CONECT C1 3 C2 C3 H1 CONECT N11 3 C9 C16 C15 CONECT C16 4 N11 C14 H16 H16A CONECT C14 4 C16 C13 H14 H14A CONECT C13 4 C14 C15 H13 H13A CONECT C15 4 N11 C13 H15 H15A CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 END HET EV2 30 HETNAM EV2 3-pyrrolidin-1-ylquinoxalin-2-amine FORMUL EV2 C12 H14 N4 RESIDUE EV3 27 CONECT C1 3 C2 C3 CL15 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 N7 CONECT C6 3 C4 C5 N9 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 N10 CONECT N9 3 C6 C8 C11 CONECT N10 3 C8 HN10 HN1A CONECT C11 4 N9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 O14 H13 H13A CONECT O14 2 C13 HO14 CONECT CL15 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO14 1 O14 END HET EV3 27 HETNAM EV3 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol FORMUL EV3 C10 H12 Cl1 N3 O1 RESIDUE EV4 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N8 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL7 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C5 CONECT N8 3 C2 C9 C12 CONECT C9 3 N8 N10 N11 CONECT N10 2 C3 C9 CONECT N11 3 C9 HN11 HN1A CONECT C12 4 N8 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 C19 CONECT C18 4 N17 H18 H18A H18B CONECT C19 4 N17 C20 C24 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C19 C23 H24 H24A CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 END HET EV4 49 HETNAM EV4 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl- HETNAM 2 EV4 N-methylbutanamide FORMUL EV4 C18 H25 Cl1 N4 O1 RESIDUE EV5 52 CONECT C1 3 C2 C6 N9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 N10 CONECT N9 3 C1 C8 C12 CONECT N10 3 C8 HN10 HN1A CONECT CL11 1 C4 CONECT C12 4 N9 C13 C15 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C12 C16 H15 H15A CONECT C16 3 C15 N17 O18 CONECT N17 3 C16 C19 HN17 CONECT O18 1 C16 CONECT C19 4 N17 C20 H19 H19A CONECT C20 4 C19 C21 C25 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C20 C24 H25 H25A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 END HET EV5 52 HETNAM EV5 (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclo HETNAM 2 EV5 hexylmethyl)pentanamide FORMUL EV5 C19 H27 Cl1 N4 O1 RESIDUE EV6 57 CONECT C1 3 C2 C6 N9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 N10 CONECT N9 3 C1 C8 C12 CONECT N10 3 C8 HN10 HN1A CONECT CL11 1 C4 CONECT C12 4 N9 C13 C15 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C12 C16 H15 H15A CONECT C16 3 C15 N17 O18 CONECT N17 3 C16 C19 HN17 CONECT O18 1 C16 CONECT C19 4 N17 C20 C26 H19 CONECT C20 4 C19 C21 C25 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C28 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 C27 H24 CONECT C25 4 C20 C24 H25 H25A CONECT C26 4 C19 C27 C28 H26 CONECT C27 4 C24 C26 H27 H27A CONECT C28 4 C22 C26 H28 H28A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 END HET EV6 57 HETNAM EV6 (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3 HETNAM 2 EV6 S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide FORMUL EV6 C22 H29 Cl1 N4 O1 RESIDUE EVA 22 CONECT C 3 O CA OXT CONECT N 3 CA CAE HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG OG HB CONECT CG 4 CB CD1 OD2 HG CONECT OG 2 CB HOG CONECT CAE 3 N OAK CD1 CONECT OAJ 2 CD1 HOAJ CONECT OAK 1 CAE CONECT CD1 4 CG CAE OAJ HD1 CONECT OD2 2 CG HOD2 CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HOG 1 OG CONECT HOAJ 1 OAJ CONECT HD1 1 CD1 CONECT HOD2 1 OD2 CONECT HOXT 1 OXT END HET EVA 22 HETNAM EVA (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carbox HETNAM 2 EVA ylic acid FORMUL EVA C6 H9 N1 O6 RESIDUE EVD 20 CONECT N 3 S HN HNA CONECT O 2 C2 C8 CONECT S 4 N O1 C2 O2 CONECT O1 1 S CONECT C2 3 O S C3 CONECT O2 1 S CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 O C7 C9 CONECT C9 3 C3 C4 C8 CONECT HN 1 N CONECT HNA 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET EVD 20 HETNAM EVD 1-benzofuran-2-sulfonamide FORMUL EVD C8 H7 N1 O3 S1 RESIDUE EVE 20 CONECT N 3 S HN HNA CONECT S 4 N O1 C2 O2 CONECT N1 3 C2 C9 HN1 CONECT O1 1 S CONECT C2 3 S N1 N2 CONECT N2 2 C2 C8 CONECT O2 1 S CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N2 C7 C9 CONECT C9 3 N1 C4 C8 CONECT HN 1 N CONECT HNA 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 END HET EVE 20 HETNAM EVE 1H-benzimidazole-2-sulfonamide FORMUL EVE C7 H7 N3 O2 S1 RESIDUE EVF 19 CONECT N 3 S HN HNA CONECT S 4 N O1 C2 O2 CONECT O1 1 S CONECT S1 2 C2 C8 CONECT C2 3 S S1 N3 CONECT O2 1 S CONECT N3 2 C2 C9 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 N3 C4 C8 CONECT HN 1 N CONECT HNA 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET EVF 19 HETNAM EVF 1,3-benzothiazole-2-sulfonamide FORMUL EVF C7 H6 N2 O2 S2 RESIDUE EVG 14 CONECT O 2 C2 C5 CONECT S 4 O1 C2 O2 NH CONECT O1 1 S CONECT C2 3 O S C3 CONECT O2 1 S CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 O C4 H5 CONECT NH 3 S HNH HNHA CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HNH 1 NH CONECT HNHA 1 NH END HET EVG 14 HETNAM EVG furan-2-sulfonamide FORMUL EVG C4 H5 N1 O3 S1 RESIDUE EVH 14 CONECT S 4 O1 C2 O2 NH CONECT N1 3 C2 C5 HN1 CONECT O1 1 S CONECT C2 3 S N1 N3 CONECT O2 1 S CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT NH 3 S HNH HNHA CONECT H4 1 C4 CONECT H5 1 C5 CONECT HNH 1 NH CONECT HNHA 1 NH CONECT HN1 1 N1 END HET EVH 14 HETNAM EVH 1H-imidazole-2-sulfonamide FORMUL EVH C3 H5 N3 O2 S1 RESIDUE EVI 13 CONECT S 4 O1 C2 O2 NH CONECT O1 1 S CONECT S1 2 C2 C5 CONECT C2 3 S S1 N3 CONECT O2 1 S CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT NH 3 S HNH HNHA CONECT H4 1 C4 CONECT H5 1 C5 CONECT HNH 1 NH CONECT HNHA 1 NH END HET EVI 13 HETNAM EVI 1,3-thiazole-2-sulfonamide FORMUL EVI C3 H4 N2 O2 S2 RESIDUE EVJ 14 CONECT S 4 O1 C2 O2 NH CONECT O1 1 S CONECT S1 2 C2 C5 CONECT C2 3 S S1 C3 CONECT O2 1 S CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT NH 3 S HNH HNHA CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HNH 1 NH CONECT HNHA 1 NH END HET EVJ 14 HETNAM EVJ thiophene-2-sulfonamide FORMUL EVJ C4 H5 N1 O2 S2 RESIDUE EVP 74 CONECT C1 4 O1 O2 H1 H1A CONECT O1 2 C1 C13 CONECT C2 3 O2 C3 C13 CONECT O2 2 C1 C2 CONECT C3 3 C2 C4 H3 CONECT O3 2 C7 C8 CONECT C4 3 C3 C5 C11 CONECT O4 1 C7 CONECT C5 4 C4 C6 C14 H5 CONECT O5 2 C16 C20 CONECT C6 4 C5 C7 C9 H6 CONECT O6 2 C17 HO6 CONECT C7 3 O3 O4 C6 CONECT O7 2 C18 C21 CONECT C8 4 O3 C9 H8 H8A CONECT O8 2 C10 C22 CONECT C9 4 C6 C8 C10 H9 CONECT O9 2 C22 C23 CONECT C10 4 O8 C9 C11 H10 CONECT O10 2 C24 C25 CONECT C11 3 C4 C10 C12 CONECT O11 2 C25 C26 CONECT C12 3 C11 C13 H12 CONECT O12 2 C27 HO12 CONECT C13 3 O1 C2 C12 CONECT O13 2 C28 HO13 CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 O5 C15 C17 CONECT C17 3 O6 C16 C18 CONECT C18 3 O7 C17 C19 CONECT C19 3 C14 C18 H19 CONECT C20 4 O5 H20 H20A H20B CONECT C21 4 O7 H21 H21A H21B CONECT C22 4 O8 O9 C28 H22 CONECT C23 4 O9 C24 C26 H23 CONECT C24 4 O10 C23 H24 H24A CONECT C25 4 O10 O11 C29 H25 CONECT C26 4 O11 C23 C27 H26 CONECT C27 4 O12 C26 C28 H27 CONECT C28 4 O13 C22 C27 H28 CONECT C29 4 C25 H29 H29A H29B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET EVP 74 HETSYN EVP Etoposide; VP-16 HETNAM EVP (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo HETNAM 2 EVP -5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1 HETNAM 3 EVP ,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyra HETNAM 4 EVP noside FORMUL EVP C29 H32 O13 RESIDUE EVS 42 CONECT CAA 4 CAE HAA HAAA HAAB CONECT CAE 3 CAA CAP HAE CONECT CAP 3 CAE CAK CAV CONECT CAK 4 CAP NAY HAK HAKA CONECT NAY 3 CAK CAX CAW CONECT CAX 4 NAY CAL CAZ HAX CONECT CAL 4 CAX CAR HAL HALA CONECT CAR 3 CAL CAU CAS CONECT CAU 3 CAR CAJ CAT CONECT CAJ 3 CAU CAH HAJ CONECT CAH 3 CAJ CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAT HAI CONECT CAT 3 CAU CAI NAN CONECT NAN 3 CAT CAS HNAN CONECT CAS 3 CAR NAN CAW CONECT CAW 4 NAY CAS CAM HAW CONECT CAM 4 CAW CAV HAM HAMA CONECT CAV 4 CAP CAM CAZ HAV CONECT CAZ 4 CAX CAV CAF HAZ CONECT CAF 3 CAZ OAC HAF CONECT OAC 1 CAF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAE 1 CAE CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAX 1 CAX CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HNAN 1 NAN CONECT HAW 1 CAW CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAV 1 CAV CONECT HAZ 1 CAZ CONECT HAF 1 CAF END HET EVS 42 HETNAM EVS 16-epi-Vellosimine FORMUL EVS C19 H20 N2 O1 RESIDUE EWA 34 CONECT O6 1 C5 CONECT C5 3 O6 N4 C7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B C16 H3 CONECT B 3 C3 O2 O1 CONECT O2 2 B H2 CONECT O1 2 B H1 CONECT C16 4 C3 H161 H162 H163 CONECT C7 3 C5 C14 C8 CONECT C14 3 C7 O15 C13 CONECT O15 2 C14 C15 CONECT C15 4 O15 H151 H152 H153 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C7 C11 O9 CONECT O9 2 C8 C10 CONECT C10 4 O9 H101 H102 H103 CONECT H4 1 N4 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H2 1 O2 CONECT H1 1 O1 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET EWA 34 HETNAM EWA [(1S)-1-{[(2,6-DIMETHOXYPHENYL)CARBONYL]AMINO}ETHYL]BOR HETNAM 2 EWA ONIC ACID FORMUL EWA C11 H16 B1 N1 O5 RESIDUE EWB 41 CONECT O6 1 C5 CONECT C5 3 O6 N4 C7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 C16 B H3 CONECT C16 4 C3 H161 H162 H163 CONECT B 4 C3 O1 O2 OXO CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT C7 3 C5 C8 C14 CONECT C8 3 C7 C11 C9 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C7 C13 H14 CONECT C9 4 C8 C17 H91C H92C CONECT C17 3 C9 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT OXO 2 B HX CONECT H4 1 N4 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT HX 1 OXO END HET EWB 41 HETNAM EWB [(1S)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydr HETNAM 2 EWB oxy)borate(1-) FORMUL EWB C16 H19 B1 N1 O4 1- RESIDUE EWQ 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 O14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O16 CONECT C7 3 C2 C8 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O12 CONECT N10 3 C3 C9 C11 CONECT C11 4 N10 H11 H11A H11B CONECT O12 1 C9 CONECT C13 4 C7 H13 H13A H13B CONECT O14 2 C4 C15 CONECT C15 4 O14 H15 H15A H15B CONECT O16 2 C6 C17 CONECT C17 4 O16 H17 H17A H17B CONECT H1 1 C1 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET EWQ 32 HETNAM EWQ 6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one FORMUL EWQ C13 H15 N1 O3 RESIDUE EWW 35 CONECT CL 1 C3 CONECT C3 3 CL C4 C2 CONECT C4 3 C3 S6 C5 CONECT S6 4 C4 O8 N11 O7 CONECT O8 1 S6 CONECT N11 3 S6 H1 H2 CONECT O7 1 S6 CONECT C5 3 C4 C1 H3 CONECT C2 3 C3 C22 H4 CONECT C22 3 C2 C1 C9 CONECT C1 3 C5 C22 H5 CONECT C9 3 C22 O12 C10 CONECT O12 1 C9 CONECT C10 4 C9 S13 H6 H7 CONECT S13 2 C10 C14 CONECT C14 3 S13 N17 N15 CONECT N17 3 C14 C18 H13 CONECT C18 3 N17 O21 C19 CONECT O21 1 C18 CONECT C19 3 C18 C16 H8 CONECT C16 3 C19 N15 C20 CONECT N15 2 C14 C16 CONECT C20 4 C16 H10 H11 H12 CONECT H1 1 N11 CONECT H2 1 N11 CONECT H3 1 C5 CONECT H4 1 C2 CONECT H5 1 C1 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 N17 END HET EWW 35 HETNAM EWW 2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl) HETNAM 2 EWW sulfanyl]acetyl}benzenesulfonamide FORMUL EWW C13 H12 Cl1 N3 O4 S2 RESIDUE EWY 35 CONECT O20 1 C18 CONECT C18 3 O20 C22 N19 CONECT C22 3 C18 C17 H1 CONECT C17 3 C22 C21 N16 CONECT C21 4 C17 H3 H4 H5 CONECT N16 2 C17 C15 CONECT N19 3 C18 C15 H2 CONECT C15 3 N16 N19 S14 CONECT S14 2 C15 C13 CONECT C13 4 S14 C11 H6 H7 CONECT C11 3 C13 O12 C2 CONECT O12 1 C11 CONECT C2 3 C11 C3 C1 CONECT C3 3 C2 C4 H8 CONECT C4 3 C3 S7 C5 CONECT S7 4 C4 O9 N10 O8 CONECT O9 1 S7 CONECT N10 3 S7 H9 H10 CONECT O8 1 S7 CONECT C5 3 C4 C6 H11 CONECT C6 3 C5 C1 H12 CONECT C1 3 C2 C6 H13 CONECT H1 1 C22 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C3 CONECT H9 1 N10 CONECT H10 1 N10 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C1 CONECT H2 1 N19 END HET EWY 35 HETNAM EWY 3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl] HETNAM 2 EWY acetyl}benzenesulfonamide FORMUL EWY C13 H13 N3 O4 S2 RESIDUE EWZ 44 CONECT O7 1 C2 CONECT C2 3 O7 C3 N1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C8 N5 CONECT C8 4 C4 C15 C14 C9 CONECT C15 4 C8 H2 H3 H4 CONECT C14 4 C8 H5 H6 H7 CONECT C9 4 C8 H8 H9 H10 CONECT N5 2 C4 C6 CONECT N1 3 C2 C6 H11 CONECT C6 3 N5 N1 S10 CONECT S10 2 C6 C11 CONECT C11 4 S10 C12 H12 H13 CONECT C12 3 C11 O13 C16 CONECT O13 1 C12 CONECT C16 3 C12 C21 C17 CONECT C21 3 C16 C20 H14 CONECT C20 3 C21 C19 H15 CONECT C19 3 C20 CL C18 CONECT CL 1 C19 CONECT C17 3 C16 C18 H16 CONECT C18 3 C19 C17 S22 CONECT S22 4 C18 O23 O25 N26 CONECT O23 1 S22 CONECT O25 1 S22 CONECT N26 3 S22 H17 H18 CONECT H1 1 C3 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 N1 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C21 CONECT H15 1 C20 CONECT H16 1 C17 CONECT H17 1 N26 CONECT H18 1 N26 END HET EWZ 44 HETNAM EWZ 5-{[(4-tert-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfa HETNAM 2 EWZ nyl]acetyl}-2-chlorobenzenesulfonamide FORMUL EWZ C16 H18 Cl1 N3 O4 S2 RESIDUE EXB 24 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C6 3 C5 C1 N7 CONECT C11 4 C10 C12 H11 H9 CONECT C10 4 C11 N9 H10 H10A CONECT N9 3 C10 C1 C8 CONECT C1 3 C2 C6 N9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C6 C8 CONECT C12 3 C11 O OXT CONECT O 1 C12 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H8 1 C8 CONECT OXT 2 C12 HXT CONECT H9 1 C11 CONECT HXT 1 OXT END HET EXB 24 HETNAM EXB 3-(1H-benzimidazol-1-yl)propanoic acid FORMUL EXB C10 H10 N2 O2 RESIDUE EXC 61 CONECT P 4 O5' OP1 OP2 OP3 CONECT C1 3 N2 C6 N7 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 O18 CONECT N4 3 C3 C5 C1' CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 O10 CONECT N7 3 C1 C8 H26 CONECT C8 3 N7 C9 C14 CONECT C9 3 C8 O10 C11 CONECT C1' 4 N4 C2' O4' H1' CONECT O10 2 C6 C9 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C15 CONECT C14 3 C8 C13 H14 CONECT C15 4 C13 N16 C19 C20 CONECT N16 3 C15 C17 O21 CONECT C17 4 C12 N16 C22 C23 CONECT O18 1 C3 CONECT C19 4 C15 H19 H19A H19B CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 4 C15 H20 H20A H20B CONECT O21 1 N16 CONECT C22 4 C17 H22 H22A H22B CONECT C23 4 C17 H23 H23A H23B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H11 1 C11 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 CONECT H26 1 N7 END HET EXC 61 HETSYN EXC nitroxide spin-labeled nucleotide C-spin HETNAM EXC 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 EXC -8-hydroxy-7,7,9,9-tetramethyl-7,8,9,11-tetrahydropyrim HETNAM 3 EXC ido[4',5':5,6][1,4]oxazino[2,3-f]isoindol-2(3H)-one rad HETNAM 4 EXC ical FORMUL EXC C21 H26 N4 O9 P1 RESIDUE EXM 46 CONECT C 3 C6 H1 H2 CONECT C1 3 C2 C10 H1A CONECT O1 1 C3 CONECT C2 3 C1 C3 H2A CONECT O2 1 C17 CONECT C3 3 O1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C C5 C7 CONECT C7 4 C6 C8 H17 H27 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H211 CONECT C12 4 C11 C13 H112 H212 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H115 H215 CONECT C16 4 C15 C17 H116 H216 CONECT C17 3 O2 C13 C16 CONECT C18 4 C13 H118 H218 H318 CONECT C19 4 C10 H119 H219 H319 CONECT H1 1 C CONECT H2 1 C CONECT H1A 1 C1 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H14 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H319 1 C19 END HET EXM 46 HETSYN EXM Exemestane, aromasin HETNAM EXM (8alpha,10alpha,13alpha)-6-methylideneandrosta-1,4-dien HETNAM 2 EXM e-3,17-dione FORMUL EXM C20 H24 O2 RESIDUE EXO 23 CONECT OBG 2 CBA HBG CONECT CBA 4 OBG CBB CBF HBA CONECT CBB 4 CBA OBI CBC HBB CONECT OBI 2 CBB HBI CONECT CBF 3 CBA CBH CBE CONECT CBH 3 CBF HBH1 HBH2 CONECT CBE 4 CBF CBD HBE1 HBE2 CONECT CBD 4 CBE OBK CBC HBD CONECT OBK 2 CBD HBK CONECT CBC 4 CBB CBD OBJ HBC CONECT OBJ 2 CBC HBJ CONECT HBG 1 OBG CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBI 1 OBI CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBD 1 CBD CONECT HBK 1 OBK CONECT HBC 1 CBC CONECT HBJ 1 OBJ END HET EXO 23 HETNAM EXO (1R,2S,3S,4R)-5-METHYLENECYCLOHEXANE-1,2,3,4-TETRAOL FORMUL EXO C7 H12 O4 RESIDUE EXT 39 CONECT CAA 3 CAB CAI CAN CONECT CAB 3 CAA NAW HAB CONECT PAC 4 OAD OAE OAF OAG CONECT OAD 2 PAC HOAD CONECT OAE 1 PAC CONECT OAF 2 PAC HOAF CONECT OAG 2 PAC CAH CONECT CAH 4 OAG CAI HAH HAHA CONECT CAI 3 CAA CAH CAK CONECT NAJ 2 CAK CAL CONECT CAK 3 CAI NAJ HAK CONECT CAL 3 NAJ CAM CAN CONECT CAM 4 CAL HAM HAMA HAMB CONECT CAN 3 CAA CAL OAO CONECT OAO 2 CAN HOAO CONECT OAP 2 PAQ HOAP CONECT PAQ 4 OAP OAR OAS OAT CONECT OAR 2 PAQ HOAR CONECT OAS 1 PAQ CONECT OAT 2 PAQ CAU CONECT CAU 4 OAT CAV HAU HAUA CONECT CAV 4 CAU NAW HAV HAVA CONECT NAW 2 CAB CAV CONECT HAB 1 CAB CONECT HOAD 1 OAD CONECT HOAF 1 OAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HOAO 1 OAO CONECT HOAP 1 OAP CONECT HOAR 1 OAR CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV END HET EXT 39 HETNAM EXT {5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imin HETNAM 2 EXT o}methyl]pyridin-3-yl}methyl dihydrogen phosphate FORMUL EXT C10 H16 N2 O9 P2 RESIDUE EXX 31 CONECT BRE 1 CAN CONECT CAN 3 BRE CAL CAP CONECT CAL 3 CAN BRC CAM CONECT BRC 1 CAL CONECT CAM 3 CAL BRD CAO CONECT BRD 1 CAM CONECT CAO 3 CAM BRF CAQ CONECT BRF 1 CAO CONECT CAQ 3 CAO CAP NAU CONECT CAP 3 CAN CAQ NAJ CONECT NAJ 2 CAP CAG CONECT CAG 3 NAJ NAU H1 CONECT NAU 3 CAQ CAG CAT CONECT CAT 4 NAU OAK CAI H2 CONECT OAK 2 CAT CAS CONECT CAI 4 CAT CAR H3 H4 CONECT CAR 4 CAI OAB CAS H5 CONECT OAB 2 CAR H6 CONECT CAS 4 OAK CAR CAH H7 CONECT CAH 4 CAS OAA H8 H9 CONECT OAA 2 CAH H10 CONECT H1 1 CAG CONECT H2 1 CAT CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 CAR CONECT H6 1 OAB CONECT H7 1 CAS CONECT H8 1 CAH CONECT H9 1 CAH CONECT H10 1 OAA END HET EXX 31 HETSYN EXX Tetrabromo-Deoxyribofuranosyl-Benzimidazole HETNAM EXX 4,5,6,7-tetrabromo-1-(2-deoxy-beta-D-erythro-pentofuran HETNAM 2 EXX osyl)-1H-benzimidazole FORMUL EXX C12 H10 Br4 N2 O3 RESIDUE EXY 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD CF HE2 HE3 CONECT CF 4 CE CH OF HF CONECT CH 4 CF OF HH1 HH2 CONECT OF 2 CF CH CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HF 1 CF CONECT HH1 1 CH CONECT HH2 1 CH END HET EXY 27 HETSYN EXY (2S)-2-amino-7,8-epoxy octanoic acid HETNAM EXY 6-[(2R)-oxiran-2-yl]-L-norleucine FORMUL EXY C8 H15 N1 O3 RESIDUE EY5 114 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 C13 CONECT C13 4 O2 C36 C12 H21 CONECT C36 4 C13 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT C12 4 C13 C35 C11 H12 CONECT C35 4 C12 H351 H352 H353 CONECT C11 4 C12 O12 C10 H11 CONECT O12 2 C11 HA CONECT C10 4 C11 C34 C9 H10 CONECT C34 4 C10 H341 H342 H343 CONECT C2 4 C1 C30 C3 H2 CONECT C30 4 C2 H301 H302 H303 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C14 CONECT C14 4 O3 O4 C15 H14 CONECT O4 2 C14 C18 CONECT C18 4 O4 C21 C17 H18 CONECT C21 4 C18 H211 H212 H213 CONECT C17 4 C18 O6 C16 H17 CONECT O6 2 C17 H6 CONECT C16 4 C17 C19 O5 C15 CONECT C19 4 C16 H191 H192 H193 CONECT O5 2 C16 H5 CONECT C15 4 C14 C16 H151 H152 CONECT C4 4 C3 C31 C5 H4 CONECT C31 4 C4 H311 H312 H313 CONECT C5 4 C4 C6 O7 HB CONECT C6 4 C5 C32 O10 C7 CONECT C32 4 C6 H321 H322 H323 CONECT O10 2 C6 HC CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C33 C9 H8 CONECT C33 4 C8 H331 H332 H333 CONECT C9 3 C10 C8 O11 CONECT O11 1 C9 CONECT O7 2 C5 C22 CONECT C22 4 O7 O9 C23 H22 CONECT O9 2 C22 C26 CONECT C26 4 O9 C27 C25 H26 CONECT C27 4 C26 H271 H272 H273 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 N1 C23 H24 CONECT N1 3 C24 C29 C28 CONECT C29 4 N1 H291 H292 H293 CONECT C28 4 N1 H281 H282 H283 CONECT C23 4 C22 C24 O8 H23 CONECT O8 2 C23 HD CONECT H21 1 C13 CONECT H2 1 C2 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H12 1 C12 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H11 1 C11 CONECT HA 1 O12 CONECT H10 1 C10 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 C17 CONECT H6 1 O6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 O5 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HB 1 C5 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HC 1 O10 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HD 1 O8 END HET EY5 114 HETNAM EY5 Erythromycin D FORMUL EY5 C36 H65 N1 O12 RESIDUE EYG 46 CONECT C 3 O CAG OXT CONECT O 1 C CONECT N1 3 CA3 HN11 HN12 CONECT C2 3 O2 N3 CAR CONECT O2 1 C2 CONECT N3 3 C2 C13 CAG CONECT CB 4 CG CA3 HB HBA CONECT SD 2 CE CG CONECT CE 4 SD HE HEA HEB CONECT CG 4 CB SD HG HGA CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT C13 4 N3 O13 N23 CA3 CONECT O13 2 C13 HO13 CONECT N23 3 C13 CAR HN23 CONECT CA3 4 N1 CB C13 H13 CONECT CAG 4 C N3 HAG HAGA CONECT CAR 3 C2 N23 CB2 CONECT CB2 3 CAR CG2 HB2 CONECT CD1 3 CE1 CG2 HD1 CONECT CD2 3 CE2 CG2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT CG2 3 CB2 CD1 CD2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT OXT 2 C HXT CONECT HB 1 CB CONECT HBA 1 CB CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HOH 1 OH CONECT HO13 1 O13 CONECT HN23 1 N23 CONECT H13 1 CA3 CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT END HET EYG 46 HETSYN EYG CHROMOPHORE (MET-TYR-GLY) HETNAM EYG {(2R,4Z)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-2-hy HETNAM 2 EYG droxy-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazolidi HETNAM 3 EYG n-1-yl}acetic acid FORMUL EYG C16 H21 N3 O5 S1 RESIDUE EYK 26 CONECT CAA 4 CAL HAA HAAA HAAB CONECT CAL 4 CAA CAB CAC CAK CONECT CAB 4 CAL HAB HABA HABB CONECT CAC 4 CAL HAC HACA HACB CONECT CAK 3 CAL CAH CAJ CONECT CAH 3 CAK CAI HAH CONECT CAI 3 CAH OAD CAF CONECT OAD 2 CAI HOAD CONECT CAF 3 CAI CAG HAF CONECT CAG 3 CAF CAJ HAG CONECT CAJ 3 CAK CAG OAE CONECT OAE 2 CAJ HOAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HOAE 1 OAE END HET EYK 26 HETNAM EYK 2-tert-butylbenzene-1,4-diol FORMUL EYK C10 H14 O2 RESIDUE EYS 15 CONECT N 4 CA H3 H2 H CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SE 2 SG HE CONECT SG 2 CB SE CONECT C 3 CA O HC CONECT O 1 C CONECT H3 1 N CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE 1 SE CONECT HC 1 C END HET EYS 15 HETNAM EYS S-SELANYLCYSTEINAL FORMUL EYS C3 H8 N1 O1 S1 Se1 1+ RESIDUE EZ4 21 CONECT OAA 2 CAG HOAA CONECT OAB 2 CAH HOAB CONECT OAC 1 NAD CONECT NAD 2 OAC CAE CONECT CAE 3 NAD CAF OAK CONECT CAF 4 CAE CAG OAL HAF CONECT CAG 4 OAA CAF CAH HAG CONECT CAH 4 OAB CAG CAI HAH CONECT CAI 4 CAH OAJ HAI HAIA CONECT OAJ 2 CAI HOAJ CONECT OAK 1 CAE CONECT OAL 2 CAF HOAL CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HOAJ 1 OAJ CONECT HOAL 1 OAL END HET EZ4 21 HETNAM EZ4 (2S,3R,4R)-2,3,4,5-tetrahydroxy-N-oxo-pentanamide FORMUL EZ4 C5 H9 N1 O6 RESIDUE EZL 26 CONECT N1 3 S1 HN1 HN1A CONECT C2 3 C3 N2 C7 CONECT C3 3 C2 C4 S2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O3 CONECT C8 4 O3 C9 H8 H8A CONECT O1 1 S1 CONECT O2 1 S1 CONECT S1 4 N1 O1 O2 C1 CONECT C1 3 S1 N2 S2 CONECT N2 2 C2 C1 CONECT S2 2 C3 C1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O3 2 C5 C8 CONECT C9 4 C8 H9 H9A H9B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 END HET EZL 26 HETSYN EZL Ethoxzolamide HETNAM EZL 6-ethoxy-1,3-benzothiazole-2-sulfonamide FORMUL EZL C9 H10 N2 O3 S2 RESIDUE EZR 61 CONECT C4 3 C7 C12 H4 CONECT C5 3 C1 C14 H5 CONECT C6 3 C1 C16 H6 CONECT C7 3 C4 C17 H7 CONECT C8 3 C15 C11 H8 CONECT C10 3 C15 C2 C19 CONECT C13 3 C14 C16 N27 CONECT C15 3 C8 C10 N30 CONECT C17 3 C7 C9 N32 CONECT C20 3 C19 N27 N29 CONECT C21 4 C23 N31 H21 H21A CONECT C22 4 C24 N31 H22 H22A CONECT C24 4 C22 N33 H24 H24A CONECT C26 4 O34 H26 H26A H26B CONECT C1 3 C5 C6 H1 CONECT C2 3 C10 C3 H2 CONECT C3 3 C2 C11 H3 CONECT C9 3 C17 C18 H9 CONECT C11 3 C8 C3 C12 CONECT C12 3 C4 C11 C18 CONECT C14 3 C5 C13 N29 CONECT C16 3 C6 C13 N31 CONECT C18 3 C9 C12 O34 CONECT C19 3 C10 C20 N28 CONECT C23 4 C21 N33 H23 H23A CONECT C25 4 N33 H25 H25A H25B CONECT N27 2 C13 C20 CONECT N28 2 C19 N30 CONECT N29 3 C20 C14 HN29 CONECT N30 3 C15 N28 HN30 CONECT N31 3 C21 C22 C16 CONECT N32 3 C17 HN32 HN3A CONECT N33 3 C24 C23 C25 CONECT O34 2 C26 C18 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN29 1 N29 CONECT HN30 1 N30 CONECT HN32 1 N32 CONECT HN3A 1 N32 END HET EZR 61 HETNAM EZR 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimida HETNAM 2 EZR zol-2-yl]-1H-indazol-6-yl}aniline FORMUL EZR C26 H27 N7 O1 RESIDUE EZT 61 CONECT C18 4 C13 H181 H182 H183 CONECT C13 4 C18 C12 C14 C17 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C10 C8 H9 CONECT C10 3 C9 C1 C5 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C9 C7 C14 H8 CONECT C14 4 C13 C8 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 C19 CONECT O17 2 C17 H17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 C27 CONECT C27 4 C26 F02 F03 F01 CONECT F02 1 C27 CONECT F03 1 C27 CONECT F01 1 C27 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 O17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET EZT 61 HETNAM EZT (17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}EST HETNAM 2 EZT RA-1(10),2,4-TRIENE-3,17-DIOL FORMUL EZT C27 H29 F3 O2 RESIDUE EZV 57 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 N8 HN7 CONECT N8 2 N7 C9 CONECT C9 3 C5 N8 C10 CONECT C10 3 C9 N11 N14 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 C15 CONECT C13 3 C12 N14 C18 CONECT N14 3 C10 C13 HN14 CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 N20 CONECT C19 3 C2 C27 C31 CONECT N20 3 C18 C21 C25 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 C24 C26 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 N20 C24 H25 H25A CONECT C26 4 N23 H26 H26A H26B CONECT C27 3 C19 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 N32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C19 C30 H31 CONECT N32 3 C29 HN32 HN3A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN32 1 N32 CONECT HN3A 1 N32 END HET EZV 57 HETNAM EZV 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]- HETNAM 2 EZV 1H-indazol-6-yl}aniline FORMUL EZV C25 H25 N7 RESIDUE F 1 END HET F 1 HETNAM F FLUORIDE ION FORMUL F F1 1- RESIDUE F01 30 CONECT O1 1 C6 CONECT C6 3 O1 N1 N3 CONECT N1 2 C6 C7 CONECT C7 3 N1 N2 C8 CONECT N2 3 C7 HN2 HN2A CONECT C8 3 C7 F1 C9 CONECT F1 1 C8 CONECT C9 3 C8 N3 H9 CONECT N3 3 C6 C9 C1 CONECT C1 4 N3 O4 C2 H1 CONECT O4 2 C1 C4 CONECT C4 4 O4 C5 C3 H4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 C5 HO5 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET F01 30 HETSYN F01 4-amino-5-fluoro-1-((2R,3S,4R,5R)-tetrahydro-3,4-dihydr HETSYN 2 F01 oxy-5-(hydroxymethyl)furan-2-yl)pyrimidin-2(1H)-one HETNAM F01 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl HETNAM 2 F01 )oxolan-2-yl]-5-fluoro-pyrimidin-2-one FORMUL F01 C9 H12 F1 N3 O5 RESIDUE F02 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N7 CONECT C6 3 C1 C5 H6 CONECT N7 3 C5 C8 C10 CONECT C8 4 N7 C9 H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 N7 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C12 3 C2 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 N15 HN14 CONECT N15 3 N14 HN15 HN1A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN14 1 N14 CONECT HN15 1 N15 CONECT HN1A 1 N15 END HET F02 32 HETNAM F02 4-(diethylamino)benzohydrazide FORMUL F02 C11 H17 N3 O1 RESIDUE F03 24 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 N6 N15 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 N15 CONECT N15 2 C5 C14 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 N4 CONECT H6 1 N6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET F03 24 HETNAM F03 N-(4-OXO-3H-QUINAZOLIN-2-YL)ACETAMIDE FORMUL F03 C10 H9 N3 O2 RESIDUE F04 26 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N3 H21C H22C CONECT N3 3 C2 C4 N13 CONECT C4 3 N3 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 3 C11 N13 C14 CONECT N13 2 N3 C12 CONECT C14 4 C12 H141 H142 H143 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET F04 26 HETNAM F04 2-ETHYL-4-METHYL-PHTHALAZIN-1-ONE FORMUL F04 C11 H12 N2 O1 RESIDUE F05 18 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 N8 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 C4 N8 N10 CONECT N10 3 C9 HN10 HN1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT HN8 1 N8 END HET F05 18 HETNAM F05 2H-isoindol-1-amine FORMUL F05 C8 H8 N2 RESIDUE F06 21 CONECT C1 3 CL2 C3 C7 CONECT CL2 1 C1 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 C8 CONECT C8 4 C7 S9 H8 H8A CONECT S9 2 C8 C10 CONECT C10 3 S9 N11 N12 CONECT N11 3 C10 HN11 HN1A CONECT N12 2 C10 HN12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 END HET F06 21 HETNAM F06 2-chlorobenzyl carbamimidothioate FORMUL F06 C8 H9 Cl1 N2 S1 RESIDUE F07 19 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C5 C9 S11 CONECT S11 2 C10 C12 CONECT C12 3 S11 C13 H12 CONECT C13 3 C9 C12 H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H12 1 C12 END HET F07 19 HETNAM F07 THIENO[3,2-C][1,6]NAPHTHYRIDINE FORMUL F07 C10 H6 N2 S1 RESIDUE F08 33 CONECT CAA 4 OAB H1 H2 H3 CONECT OAB 2 CAA CAC CONECT CAC 3 OAB OAD CAE CONECT OAD 1 CAC CONECT CAE 3 CAC CAJ CAF CONECT CAJ 3 CAE CAI H4 CONECT CAI 3 CAJ CAH H5 CONECT CAF 3 CAE CAG H6 CONECT CAG 3 CAF CAH H7 CONECT CAH 3 CAI CAG CAK CONECT CAK 3 CAH OAU CAL CONECT OAU 2 CAK CAT CONECT CAT 3 OAU CAS CAO CONECT CAS 3 CAT CAR H8 CONECT CAR 3 CAS CAQ H9 CONECT CAQ 3 CAR CAP H10 CONECT CAP 3 CAQ CAO H11 CONECT CAO 3 CAT CAP CAM CONECT CAM 3 CAO OAN CAL CONECT OAN 1 CAM CONECT CAL 3 CAK CAM H12 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 CAI CONECT H6 1 CAF CONECT H7 1 CAG CONECT H8 1 CAS CONECT H9 1 CAR CONECT H10 1 CAQ CONECT H11 1 CAP CONECT H12 1 CAL END HET F08 33 HETNAM F08 methyl 4-(4-oxo-4H-chromen-2-yl)benzoate FORMUL F08 C17 H12 O4 RESIDUE F09 30 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 OXT H91 H92 CONECT OXT 2 C9 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HXT 1 OXT END HET F09 30 HETNAM F09 NONAN-1-OL FORMUL F09 C9 H20 O1 RESIDUE F10 37 CONECT N1 3 C17 C16 HN1 CONECT O3 1 C16 CONECT C10 3 C9 C4 H10 CONECT C11 3 C12 C2 H11 CONECT C9 3 C10 C8 H9 CONECT C14 3 C15 C13 H14 CONECT C17 4 N1 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C15 3 C14 C16 C19 CONECT C16 3 N1 O3 C15 CONECT C21 3 C22 C12 H21 CONECT C22 3 C21 N23 H22 CONECT C19 3 C18 C15 N20 CONECT C12 3 C11 C21 C13 CONECT C13 3 C14 C12 N20 CONECT C2 3 C11 C4 N23 CONECT C4 3 C10 C2 C5 CONECT C5 3 C4 C7 F6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C9 C7 H8 CONECT F6 1 C5 CONECT N20 3 C19 C13 HN20 CONECT N23 2 C22 C2 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN20 1 N20 END HET F10 37 HETNAM F10 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4 HETNAM 2 F10 H-PYRROLO[3,2-C]PYRIDIN-4-ONE FORMUL F10 C18 H14 F1 N3 O1 RESIDUE F11 71 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 C10 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT N7 2 C1 C8 CONECT C8 3 N7 C9 C17 CONECT C9 3 C8 C10 C14 CONECT C10 3 C2 C9 N11 CONECT N11 3 C10 C25 H11 CONECT C14 3 C9 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C8 C16 H17 CONECT C19 4 C20 N36 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C24 H211 H212 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 N11 C24 H251 H252 CONECT C26 3 C27 C31 N32 CONECT C27 3 C26 C28 C35 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C26 C30 H311 H312 CONECT N32 2 C26 C33 CONECT C33 3 N32 C34 C42 CONECT C34 3 C33 C35 C39 CONECT C35 3 C27 C34 N36 CONECT N36 3 C19 C35 H36 CONECT C39 3 C34 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C33 C41 H42 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H11 1 N11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H36 1 N36 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 END HET F11 71 HETNAM F11 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLPENTANE-1,5-DIAMI HETNAM 2 F11 NE FORMUL F11 C31 H36 N4 RESIDUE F12 19 CONECT O9 1 C7 CONECT C7 3 O9 O8 C3 CONECT O8 2 C7 HO8 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 S6 H5 CONECT S6 2 C5 C2 CONECT C2 3 C3 S6 N1 CONECT N1 3 C2 C13 HN1 CONECT C13 3 N1 O14 C12 CONECT O14 1 C13 CONECT C12 4 C13 H121 H122 H123 CONECT HO8 1 O8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET F12 19 HETNAM F12 2-(ACETYLAMINO)THIOPHENE-3-CARBOXYLIC ACID FORMUL F12 C7 H7 N1 O3 S1 RESIDUE F13 31 CONECT F21 1 C16 CONECT C16 3 F21 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C14 H19 CONECT C14 3 C15 C19 C13 CONECT C13 3 C14 O20 N12 CONECT O20 1 C13 CONECT N12 3 C13 C10 HN12 CONECT C10 3 N12 C9 C11 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C11 C4 CONECT C11 3 C10 C6 H11 CONECT C4 3 C6 N5 N3 CONECT N5 2 C4 N1 CONECT N1 2 N5 N2 CONECT N2 2 N1 N3 CONECT N3 3 C4 N2 HN3 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN12 1 N12 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H11 1 C11 CONECT HN3 1 N3 END HET F13 31 HETNAM F13 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide FORMUL F13 C14 H10 F1 N5 O1 RESIDUE F15 47 CONECT C1 3 O2 O3 C4 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C4 4 C1 C5 H22 H23 CONECT C5 4 C4 C8 H24 H25 CONECT C6 4 C7 C8 H26 H1 CONECT C7 4 C6 C9 H27 H2 CONECT C8 4 C5 C6 H28 H29 CONECT C9 4 C7 C10 H30 H31 CONECT C10 4 C9 C11 H33 H5 CONECT C11 4 C10 C12 H34 H6 CONECT C12 4 C11 C13 H36 H37 CONECT C13 4 C12 C2 H3 H4 CONECT C2 4 C13 C3 H7 H8 CONECT C3 4 C2 C14 H9 H10 CONECT C14 4 C3 C15 H11 H12 CONECT C15 4 C14 H13 H14 H15 CONECT HO2 1 O2 CONECT H22 1 C4 CONECT H23 1 C4 CONECT H24 1 C5 CONECT H25 1 C5 CONECT H26 1 C6 CONECT H1 1 C6 CONECT H27 1 C7 CONECT H2 1 C7 CONECT H28 1 C8 CONECT H29 1 C8 CONECT H30 1 C9 CONECT H31 1 C9 CONECT H33 1 C10 CONECT H5 1 C10 CONECT H34 1 C11 CONECT H6 1 C11 CONECT H36 1 C12 CONECT H37 1 C12 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C15 END HET F15 47 HETNAM F15 PENTADECANOIC ACID FORMUL F15 C15 H30 O2 RESIDUE F16 22 CONECT C1 3 C3 S6 C10 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 N5 O9 CONECT N5 3 C4 S6 H5 CONECT S6 4 C1 N5 O7 O8 CONECT O7 1 S6 CONECT O8 1 S6 CONECT O9 1 C4 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O1 CONECT C15 3 C10 C14 H15 CONECT O1 2 C14 H1 CONECT H3 1 C3 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H1 1 O1 END HET F16 22 HETNAM F16 5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE FORMUL F16 C9 H7 N1 O4 S1 RESIDUE F17 77 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C1 C5 H6 CONECT C20 4 C5 C21 H201 H202 CONECT C21 3 C20 O24 N25 CONECT O24 1 C21 CONECT N25 3 C21 C26 H25 CONECT C26 4 N25 C27 C7 H26 CONECT C27 3 C26 O30 N31 CONECT O30 1 C27 CONECT N31 3 C27 C32 H31 CONECT C32 4 N31 C33 C35 H32 CONECT C33 3 C32 O34 N40 CONECT O34 1 C33 CONECT C35 4 C32 C64 H351 H352 CONECT N40 3 C33 H401 H402 CONECT C43 3 C46 C50 C7 CONECT C46 3 C43 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C43 C49 H50 CONECT C7 4 C26 C43 H7C1 H7C2 CONECT C71 3 C72 S75 C61 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 N74 O78 CONECT N74 3 C73 S75 H74 CONECT S75 4 C71 N74 O67 O77 CONECT O67 1 S75 CONECT O77 1 S75 CONECT O78 1 C73 CONECT C61 3 C71 C62 C66 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C35 C63 C65 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT C8 3 C9 N1 O1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 S1 CONECT S1 4 C10 N1 O2 O3 CONECT N1 3 C8 S1 HA CONECT O1 1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H72 1 C72 CONECT H74 1 N74 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H9 1 C9 CONECT HA 1 N1 END HET F17 77 HETSYN F17 ISOTHIAZOLIDANONE ANALOGUE HETNAM F17 N-{[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)PHE HETNAM 2 F17 NYL]ACETYL}-L-PHENYLALANYL-4-(1,1-DIOXIDO-3-OXO-2,3-DIH HETNAM 3 F17 YDROISOTHIAZOL-5-YL)-L-PHENYLALANINAMIDE FORMUL F17 C32 H29 N5 O9 S2 RESIDUE F18 26 CONECT C3 3 C6 O3 C1 CONECT C6 3 C3 C2 H6 CONECT C2 3 C6 C5 H2 CONECT O3 2 C3 H3 CONECT C5 3 C2 C4 N9 CONECT C4 3 C5 C1 H4 CONECT C1 3 C3 C4 H1 CONECT N9 2 C5 N13 CONECT N13 2 N9 C14 CONECT C14 3 N13 C19 C15 CONECT C19 3 C14 N16 N20 CONECT N16 3 C19 H161 H162 CONECT N20 3 C19 N17 H20 CONECT N17 2 N20 C15 CONECT C15 3 C14 N17 N18 CONECT N18 3 C15 H181 H182 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H20 1 N20 CONECT H181 1 N18 CONECT H182 1 N18 END HET F18 26 HETSYN F18 CAN508 HETNAM F18 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL FORMUL F18 C9 H10 N6 O1 RESIDUE F19 35 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT S11 4 C3 O12 O13 N1 CONECT O12 1 S11 CONECT O13 1 S11 CONECT C16 4 O17 C18 H161 H162 CONECT O17 2 C16 P CONECT C18 4 C16 N1 H181 H182 CONECT N1 3 S11 C18 HA CONECT O20 1 P CONECT O21 2 P H21 CONECT P 4 O17 O20 O21 O22 CONECT O22 2 P H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HA 1 N1 CONECT H21 1 O21 CONECT H22 1 O22 END HET F19 35 HETNAM F19 2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE FORMUL F19 C12 H14 N1 O6 P1 S1 RESIDUE F1A 26 CONECT N 3 S HN1 HN2 CONECT S 4 N O1 O2 C1 CONECT O1 1 S CONECT O2 1 S CONECT C1 3 S C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C9 CONECT C7 4 C2 H71C H72C H73C CONECT C9 4 C6 H91C H92C H93C CONECT C8 4 C4 H81C H82C H83C CONECT HN1 1 N CONECT HN2 1 N CONECT H3 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H5 1 C5 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 END HET F1A 26 HETNAM F1A 2,4,6-trimethylbenzenesulfonamide FORMUL F1A C9 H13 N1 O2 S1 RESIDUE F1G 29 CONECT F18 1 C15 CONECT C15 4 F18 F16 F17 C12 CONECT F16 1 C15 CONECT F17 1 C15 CONECT C12 3 C15 C9 N13 CONECT C9 3 C12 C10 C8 CONECT C10 3 C9 N14 S11 CONECT N14 3 C10 C19 N13 CONECT C19 4 N14 H191 H192 H193 CONECT N13 2 C12 N14 CONECT S11 2 C10 C6 CONECT C8 3 C9 C6 H8 CONECT C6 3 S11 C8 C5 CONECT C5 3 C6 O7 N4 CONECT O7 1 C5 CONECT N4 3 C5 C3 HN4 CONECT C3 4 N4 C2 H31 H32 CONECT C2 4 C3 S1 H21 H22 CONECT S1 2 C2 HS1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H8 1 C8 CONECT HN4 1 N4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HS1 1 S1 END HET F1G 29 HETNAM F1G 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-C HETNAM 2 F1G ARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE FORMUL F1G C10 H10 F3 N3 O1 S2 RESIDUE F1H 44 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 H20 CONECT C15 3 C16 C20 C14 CONECT C12 4 C13 N11 H12 H12A CONECT C13 4 C12 C1 H13 H13A CONECT C14 4 C15 N11 H14 H14A CONECT C10 4 C9 N11 H10 H10A CONECT C9 4 C10 C1 H9 H9A CONECT C7 4 C6 S8 H7 H7A CONECT C5 4 C6 C3 H5 H5A CONECT C6 4 C7 C5 H6 H6A CONECT C3 3 C5 O4 N2 CONECT C1 4 C13 C9 N2 H1 CONECT O4 1 C3 CONECT S8 2 C7 HS8 CONECT N2 3 C3 C1 HN2 CONECT N11 3 C12 C14 C10 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1 1 C1 CONECT HS8 1 S8 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H19 1 C19 END HET F1H 44 HETSYN F1H N-(1-benzyl-piperidin-4-yl)-4-mercapto-butyramide HETNAM F1H N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide FORMUL F1H C16 H24 N2 O1 S1 RESIDUE F1I 52 CONECT C28 4 O25 H28 H28A H28B CONECT C27 4 O26 H27 H27A H27B CONECT O25 2 C28 C20 CONECT C16 3 C17 C15 O26 CONECT C17 3 C16 C18 H17 CONECT C20 3 O25 C15 C19 CONECT C15 3 C16 C20 C14 CONECT C12 4 C13 N11 H12 H12A CONECT C13 4 C12 C1 H13 H13A CONECT C14 4 C15 N11 H14 H14A CONECT C10 4 C9 N11 H10 H10A CONECT C9 4 C10 C1 H9 H9A CONECT C7 4 C6 S8 H7 H7A CONECT C5 4 C6 C3 H5 H5A CONECT C6 4 C7 C5 H6 H6A CONECT C3 3 C5 O4 N2 CONECT C1 4 C13 C9 N2 H1 CONECT O4 1 C3 CONECT S8 2 C7 HS8 CONECT N2 3 C3 C1 HN2 CONECT N11 3 C12 C14 C10 CONECT O26 2 C27 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1 1 C1 CONECT HS8 1 S8 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H19 1 C19 END HET F1I 52 HETSYN F1I N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto- HETSYN 2 F1I butyramide HETNAM F1I N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbut HETNAM 2 F1I anamide FORMUL F1I C18 H28 N2 O3 S1 RESIDUE F1J 40 CONECT C15 3 C5 O17 N16 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C8 H13 CONECT C11 3 C12 C10 F14 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 C7 CONECT C7 4 C8 N3 H7 H7A CONECT C4 4 C5 N3 H4 H4A CONECT C5 4 C15 C4 N6 H5 CONECT C2 4 C1 N3 H2 H2A CONECT C1 4 C2 N6 H1 H1A CONECT O17 1 C15 CONECT N16 3 C15 C18 HN16 CONECT C18 4 N16 C19 H18 H18A CONECT C19 4 C18 S20 H19 H19A CONECT S20 2 C19 HS20 CONECT N6 3 C5 C1 HN6 CONECT N3 3 C7 C4 C2 CONECT F14 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HS20 1 S20 CONECT HN6 1 N6 END HET F1J 40 HETSYN F1J 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(2-merc HETSYN 2 F1J apto-ethyl)-amide HETNAM F1J (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2 HETNAM 2 F1J -carboxamide FORMUL F1J C14 H20 F1 N3 O1 S1 RESIDUE F1K 43 CONECT C24 3 C23 C19 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 F25 C21 CONECT C20 3 C21 C19 H20 CONECT C12 4 C11 S13 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 N8 H10 H10A CONECT C7 3 C5 O9 N8 CONECT C4 4 C5 N3 H4 H4A CONECT C5 4 C7 C4 N6 H5 CONECT C2 4 C1 N3 H2 H2A CONECT C1 4 C2 N6 H1 H1A CONECT F25 1 C22 CONECT C21 3 C22 C20 H21 CONECT C19 3 C24 C20 C18 CONECT C18 4 C19 N3 H18 H18A CONECT N3 3 C4 C2 C18 CONECT N6 3 C5 C1 HN6 CONECT O9 1 C7 CONECT N8 3 C10 C7 HN8 CONECT S13 2 C12 HS13 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN6 1 N6 CONECT HN8 1 N8 CONECT HS13 1 S13 END HET F1K 43 HETSYN F1K 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-merc HETSYN 2 F1K apto-propyl)-amide HETNAM F1K (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine- HETNAM 2 F1K 2-carboxamide FORMUL F1K C15 H22 F1 N3 O1 S1 RESIDUE F1L 52 CONECT C28 4 O27 H28 H28A H28B CONECT C26 4 O25 H26 H26A H26B CONECT C24 3 C23 O25 C19 CONECT C23 3 C24 C22 O27 CONECT C22 3 C23 C21 H22 CONECT O25 2 C26 C24 CONECT C20 3 C21 C19 H20 CONECT C12 4 C11 S13 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C8 H10 H10A CONECT C8 3 C10 N7 O9 CONECT C4 4 C5 N3 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C1 N7 H6 CONECT C2 4 C1 N3 H2 H2A CONECT C1 4 C6 C2 H1 H1A CONECT BR29 1 C21 CONECT C21 3 C22 C20 BR29 CONECT O27 2 C28 C23 CONECT C19 3 C24 C20 C18 CONECT C18 4 C19 N3 H18 H18A CONECT N3 3 C4 C2 C18 CONECT N7 3 C8 C6 HN7 CONECT O9 1 C8 CONECT S13 2 C12 HS13 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN7 1 N7 CONECT HS13 1 S13 END HET F1L 52 HETSYN F1L N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-m HETSYN 2 F1L ercapto-butyramide HETNAM F1L N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sul HETNAM 2 F1L fanylbutanamide FORMUL F1L C18 H27 Br1 N2 O3 S1 RESIDUE F1M 67 CONECT C1 3 C2 C O9 CONECT C2 3 C1 C5 O24 CONECT C3 4 C N H3 H3A CONECT C7 3 C22 N10 O15 CONECT C8 3 C11 C H8 CONECT C11 3 C8 C5 CL CONECT C13 4 N C18 H13 H13A CONECT C14 4 C19 N H14 H14A CONECT C16 3 C4 C25 H16 CONECT C19 4 C14 C20 H19 H19A CONECT C20 4 C19 N10 C18 H20 CONECT C22 4 C7 O21 H22 H22A CONECT C27 4 C30 O9 C29 H27 CONECT C30 4 C27 H30 H30A H30B CONECT S 4 C4 O O6 N12 CONECT C 3 C1 C3 C8 CONECT N 3 C3 C13 C14 CONECT C4 3 C16 S C17 CONECT C5 3 C2 C11 H5 CONECT O 1 S CONECT O6 1 S CONECT O9 2 C1 C27 CONECT N10 3 C7 C20 HN10 CONECT N12 3 S HN12 HN1A CONECT O15 1 C7 CONECT C17 3 C4 C26 H17 CONECT C18 4 C13 C20 H18 H18A CONECT O21 2 C22 C23 CONECT C23 3 O21 C25 C26 CONECT O24 2 C2 C28 CONECT CL 1 C11 CONECT C25 3 C16 C23 H25 CONECT C26 3 C17 C23 H26 CONECT C28 4 O24 H28 H28A H28B CONECT C29 4 C27 H29 H29A H29B CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H5 1 C5 CONECT HN10 1 N10 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET F1M 67 HETSYN F1M N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin HETSYN 2 F1M -4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide HETNAM F1M N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piper HETNAM 2 F1M idin-4-yl}-2-(4-sulfamoylphenoxy)acetamide FORMUL F1M C24 H32 Cl1 N3 O6 S1 RESIDUE F1N 70 CONECT C31 4 O30 C33 C32 H31 CONECT C28 3 C27 O34 C29 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 CL36 C25 CONECT C24 3 C23 C29 C25 CONECT C23 4 C24 N20 H23 H23A CONECT C22 4 C17 C21 H22 H22A CONECT C17 4 C22 C18 N4 H17 CONECT C12 4 C11 H12 H12A H12B CONECT C11 3 C12 C10 C6 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 S13 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 O5 CONECT C3 4 C2 O5 H3 H3A CONECT C2 3 C3 N4 O1 CONECT CL36 1 C26 CONECT O34 2 C28 C35 CONECT C35 4 O34 H35 H35A H35B CONECT C29 3 C28 C24 O30 CONECT O30 2 C31 C29 CONECT C33 4 C31 H33 H33A H33B CONECT C32 4 C31 H32 H32A H32B CONECT C25 3 C26 C24 H25 CONECT N20 3 C23 C21 C19 CONECT C21 4 C22 N20 H21 H21A CONECT C19 4 N20 C18 H19 H19A CONECT C18 4 C17 C19 H18 H18A CONECT N4 3 C17 C2 HN4 CONECT O1 1 C2 CONECT O5 2 C6 C3 CONECT S13 4 C9 O15 O16 N14 CONECT O15 1 S13 CONECT O16 1 S13 CONECT N14 3 S13 HN14 HN1A CONECT H31 1 C31 CONECT H27 1 C27 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H25 1 C25 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN4 1 N4 CONECT HN14 1 N14 CONECT HN1A 1 N14 END HET F1N 70 HETSYN F1N N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin HETSYN 2 F1N -4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide HETNAM F1N N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piper HETNAM 2 F1N idin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide FORMUL F1N C25 H34 Cl1 N3 O6 S1 RESIDUE F1P 29 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C2 C6 CONECT P1 4 O1 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 H2P CONECT O3P 2 P1 H3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET F1P 29 HETSYN F1P BETA-D-FRUCTOPYRANOSE-1-PHOSPHATE, ((2R,3S,4R,5R)-TETRA HETSYN 2 F1P HYDRO-2,3,4,5-TETRAHYDROXY-2H-PYRAN-2-YL)METHYL DIHYDRO HETSYN 3 F1P GEN PHOSPHATE HETNAM F1P 1-O-PHOSPHONO-BETA-D-FRUCTOPYRANOSE FORMUL F1P C6 H13 O9 P1 RESIDUE F1S 56 CONECT C31 4 S30 H1 H2 H3 CONECT S30 4 C31 O32 O33 N27 CONECT O32 1 S30 CONECT O33 1 S30 CONECT N27 3 S30 C26 H4 CONECT C26 3 N27 C25 C21 CONECT C25 3 C26 C24 H5 CONECT C21 3 C26 CL2 N22 CONECT CL2 1 C21 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H6 CONECT C24 3 C25 C23 N28 CONECT N28 3 C24 C2 H7 CONECT C2 3 N28 N1 C3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H8 CONECT C5 3 C6 C15 C4 CONECT C15 4 C5 C16 C20 H9 CONECT C16 4 C15 C17 H10 H11 CONECT C17 4 C16 O18 H12 H13 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H14 H15 CONECT C20 4 C15 C19 H16 H17 CONECT C4 3 C5 C3 H18 CONECT C3 3 C2 C4 C7 CONECT C7 3 C3 N12 N8 CONECT N12 2 C7 C11 CONECT N8 2 C7 C9 CONECT C9 3 N8 C13 N10 CONECT C13 4 C9 H19 H20 H21 CONECT N10 2 C9 C11 CONECT C11 3 N12 N10 N14 CONECT N14 3 C11 H22 H23 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C31 CONECT H4 1 N27 CONECT H5 1 C25 CONECT H6 1 C23 CONECT H7 1 N28 CONECT H8 1 C6 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C4 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 N14 CONECT H23 1 N14 END HET F1S 56 HETNAM F1S N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetra HETNAM 2 F1S hydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin HETNAM 3 F1S -3-yl)methanesulfonamide FORMUL F1S C20 H23 Cl1 N8 O3 S1 RESIDUE F1X 29 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 P1 CONECT P1 4 O1 O1P O2P O3P CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT O1P 2 P1 HO1P CONECT O2P 2 P1 HO2P CONECT O3P 1 P1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HO1P 1 O1P CONECT HO2P 1 O2P END HET F1X 29 HETSYN F1X beta D-Fructose 1-phosphate HETNAM F1X 1-O-phosphono-beta-D-fructofuranose FORMUL F1X C6 H13 O9 P1 RESIDUE F20 67 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 C25 N45 H22 CONECT C25 3 C22 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 H271 H272 CONECT N45 3 C22 C47 H45 CONECT C47 3 N45 C48 O49 CONECT C48 4 C47 N51 C4 H48 CONECT O49 1 C47 CONECT N51 3 C48 C67 H51 CONECT C4 4 C48 C5 H4C1 H4C2 CONECT C5 3 C4 C30 C34 CONECT C30 3 C5 C31 H30 CONECT C31 3 C30 C6 H31 CONECT C6 3 C31 C33 H6 CONECT C33 3 C6 C34 H33 CONECT C34 3 C5 C33 H34 CONECT C67 3 N51 O70 C71 CONECT O70 1 C67 CONECT C71 3 C67 C74 C78 CONECT C74 3 C71 C75 H74 CONECT C75 3 C74 C76 H75 CONECT C76 3 C75 C77 H76 CONECT C77 3 C76 C78 H77 CONECT C78 3 C71 C77 H78 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H45 1 N45 CONECT H48 1 C48 CONECT H51 1 N51 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H6 1 C6 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H76 1 C76 CONECT H77 1 C77 CONECT H78 1 C78 END HET F20 67 HETSYN F20 ISOTHIAZOLIDINONE ANALOG HETNAM F20 N-BENZOYL-L-PHENYLALANYL-4-[(5S)-1,1-DIOXIDO-3-OXOISOTH HETNAM 2 F20 IAZOLIDIN-5-YL]-L-PHENYLALANINAMIDE FORMUL F20 C28 H28 N4 O6 S1 RESIDUE F21 40 CONECT C12 4 C13 N1 H121 H122 CONECT C13 4 C12 S2 H131 H132 CONECT S2 2 C13 C15 CONECT C15 4 S2 C14 H151 H152 CONECT C14 4 C15 N1 H141 H142 CONECT N1 3 C12 C14 S1 CONECT S1 4 N1 O2 O1 C7 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C7 3 S1 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C1 C10 CONECT C1 4 C9 N2 H11 H12 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C11 C4 H3 CONECT C11 4 C3 F1 H111 H112 CONECT F1 1 C11 CONECT C4 4 C3 C10 H41 H42 CONECT C10 3 C9 C4 C5 CONECT C5 3 C10 C6 H5 CONECT C6 3 C7 C5 H6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H8 1 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET F21 40 HETSYN F21 3-FLUOROMETHYL 7-THIOMORPHOLINOSULFONAMIDE 1,2,3,4-TETR HETSYN 2 F21 AHYDROISOQUINOLINE HETNAM F21 (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1, HETNAM 2 F21 2,3,4-TETRAHYDROISOQUINOLINE FORMUL F21 C14 H19 F1 N2 O2 S2 RESIDUE F22 56 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 H15 H172 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H171 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H1 1 O1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET F22 56 HETNAM F22 (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoi HETNAM 2 F22 c acid FORMUL F22 C22 H32 O2 RESIDUE F23 71 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H2A H2B CONECT C3 4 C2 C4 H3A H3B CONECT C4 4 C3 C5 H4A H4B CONECT C5 4 C4 C6 H5A H5B CONECT C6 4 C5 C7 H6A H6B CONECT C7 4 C6 C8 H7A H7B CONECT C8 4 C7 C9 H8A H8B CONECT C9 4 C8 C10 H9A H9B CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT HO2 1 O2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET F23 71 HETNAM F23 TRICOSANOIC ACID FORMUL F23 C23 H46 O2 RESIDUE F24 53 CONECT C1 4 C2 C4 C8 H1 CONECT O1 1 C3 CONECT C2 4 C1 C5 O6 H2 CONECT O2 1 C8 CONECT C3 3 O1 O4 C6 CONECT C4 4 C1 O5 H4 H4A CONECT O4 2 C3 HO4 CONECT C5 4 C2 C10 H5 H5A CONECT O5 2 C4 HO5 CONECT C6 3 C3 C9 H6 CONECT O6 2 C2 HO6 CONECT C7 4 C14 H7 H7A H7B CONECT C8 3 C1 O2 H8 CONECT C9 3 C6 C12 C21 CONECT C10 4 C5 C11 H10 H10A CONECT C11 4 C10 C20 H11 H11A CONECT C12 3 C9 C14 H12 CONECT C13 4 C18 H13 H13A H13B CONECT C14 3 C7 C12 C16 CONECT C16 4 C14 C18 H16 H16A CONECT C18 4 C13 C16 C20 H18 CONECT C20 4 C11 C18 H20 H20A CONECT C21 4 C9 H21 H21A H21B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET F24 53 HETSYN F24 Antibiotic 1233A, Bound Form HETNAM F24 (7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethylt HETNAM 2 F24 etradeca-2,4-dienoic acid FORMUL F24 C18 H30 O5 RESIDUE F25 59 CONECT O21 1 C20 CONECT C20 3 O21 N19 C22 CONECT N19 3 C20 C23 C17 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H25 CONECT C31 3 C32 C30 H26 CONECT C30 3 C31 F29 C26 CONECT F29 1 C30 CONECT C26 3 C30 C25 H28 CONECT C25 3 C24 C26 H29 CONECT C17 4 N19 C16 C18 H17 CONECT C16 4 C17 C15 C22 H16 CONECT C15 4 C16 N11 C14 H15 CONECT N11 3 C15 C12 C10 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C15 C13 H142 H141 CONECT C10 4 N11 C7 C22 H10 CONECT C7 3 C10 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 H9 CONECT C4 3 C9 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT C3 4 C4 N1 N2 H33 CONECT N1 3 C3 H12 HN1 CONECT N2 3 C3 H23 HN2 CONECT C22 4 C20 C16 C10 H22 CONECT C18 4 C17 F33 F32 H18 CONECT F33 1 C18 CONECT F32 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C32 CONECT H26 1 C31 CONECT H28 1 C26 CONECT H29 1 C25 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H33 1 C3 CONECT H12 1 N1 CONECT HN1 1 N1 CONECT H23 1 N2 CONECT HN2 1 N2 CONECT H22 1 C22 CONECT H18 1 C18 END HET F25 59 HETNAM F25 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZ HETNAM 2 F25 YL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMI HETNAM 3 F25 DINE FORMUL F25 C24 H27 F3 N4 O1 RESIDUE F27 48 CONECT C12 4 C13 C29 H12 H12A CONECT C13 3 C12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 N16 O19 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C17 O19 C20 CONECT O19 2 C15 C18 CONECT C20 3 C18 N21 C25 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C22 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 HO28 CONECT C29 4 C12 C30 H29 H29A CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C36 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT C36 3 C33 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO28 1 O28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET F27 48 HETSYN F27 6-(2-(3-(biphenyl-4-yl)propanoyl)oxazol-5-yl)picolinate HETNAM F27 6-[2-(3-biphenyl-4-ylpropanoyl)-1,3-oxazol-5-yl]pyridin HETNAM 2 F27 e-2-carboxylic acid FORMUL F27 C24 H18 N2 O4 RESIDUE F29 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 N7 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 2 N3 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C22 N26 CONECT C11 3 C8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C22 3 C10 C23 H22 CONECT C23 3 C22 C24 C27 CONECT C24 3 C23 N25 N29 CONECT N25 2 C24 N26 CONECT N26 2 C10 N25 CONECT C27 3 C23 N28 N30 CONECT N28 2 C27 N29 CONECT N29 3 C24 N28 C3 CONECT N30 3 C27 H301 H302 CONECT C3 4 N29 C7 H31 H32 CONECT C7 3 C3 C17 H7 CONECT C17 3 C7 H171 H172 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H7 1 C7 CONECT H171 1 C17 CONECT H172 1 C17 END HET F29 45 HETSYN F29 FR296110 HETNAM F29 1-ALLYL-5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRA HETNAM 2 F29 ZOLO[3,4-C]PYRIDAZIN-3-AMINE FORMUL F29 C21 H17 N7 RESIDUE F2A 48 CONECT PA 4 O1A O2A C3A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT C3A 4 PA PB H3A H3AA CONECT O5' 2 PA C5' CONECT PB 4 C3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HO2G CONECT O3G 2 PG HO3G CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO1A 1 O1A CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT HO2B 1 O2B CONECT HO2G 1 O2G CONECT HO3G 1 O3G CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET F2A 48 HETNAM F2A 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)ph HETNAM 2 F2A osphoryl]methyl}phosphoryl]adenosine FORMUL F2A C11 H18 N5 O11 P3 RESIDUE F2B 34 CONECT C01 3 C02 C06 H01C CONECT C02 3 C01 C03 H02C CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H04C CONECT C05 3 C04 C06 H05C CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09N CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HNP1 HNP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H16C CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C18 C20 F21 CONECT C20 3 C15 C19 F22 CONECT F21 1 C19 CONECT F22 1 C20 CONECT H01C 1 C01 CONECT H02C 1 C02 CONECT H04C 1 C04 CONECT H05C 1 C05 CONECT H09N 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNP1 1 NP2 CONECT HNP2 1 NP2 CONECT H16C 1 C16 CONECT H17C 1 C17 CONECT H18C 1 C18 END HET F2B 34 HETNAM F2B N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE FORMUL F2B C14 H12 F2 N2 O3 S1 RESIDUE F2C 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 N16 O19 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C17 O19 C20 CONECT O19 2 C15 C18 CONECT C20 3 C18 N21 C25 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C22 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 HO28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO28 1 O28 END HET F2C 50 HETSYN F2C 6-(2-(7-phenylheptanoyl)oxazol-5-yl)picolinate HETNAM F2C 6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-car HETNAM 2 F2C boxylic acid FORMUL F2C C22 H22 N2 O4 RESIDUE F2F 23 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 F2 CZ CONECT F2 1 CE2 CONECT CZ 3 CE2 F1 CE1 CONECT F1 1 CZ CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HXT 1 OXT END HET F2F 23 HETNAM F2F 3,4-difluoro-L-phenylalanine FORMUL F2F C9 H9 F2 N1 O2 RESIDUE F2G 76 CONECT O22 2 C21 H22 CONECT C21 4 O22 O23 N1 H21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 C26 C30 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C25 C29 H301 H302 CONECT N1 3 C21 C2 HN1 CONECT C2 4 N1 C3 C6 H2 CONECT C3 4 C2 C5 C4 H3 CONECT C5 4 C3 H51 H52 H53 CONECT C4 4 C3 H41 H42 H43 CONECT C6 4 C2 O7 N8 H6 CONECT O7 2 C6 HO7 CONECT N8 3 C6 C9 HN8 CONECT C9 4 N8 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 O12 N13 H11 CONECT O12 2 C11 H12 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C19 C15 H14 CONECT C19 4 C14 C31 O20 H19 CONECT C31 4 C19 H311 H312 H313 CONECT O20 2 C19 H20 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 O17 O18 H16 CONECT O17 2 C16 H17 CONECT O18 2 C16 H18 CONECT H22 1 O22 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H12 1 O12 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H20 1 O20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H18 1 O18 END HET F2G 76 HETNAM F2G 3-(2-{2-[(CYCLOHEXYLMETHOXY-HYDRO-METHYL)-AMINO]-1-HYDR HETNAM 2 F2G OXY-3-METHYL-BUTYLAMINO}-1-HYDROXY-PROPYLAMINO)-PENTANE HETNAM 3 F2G -1,1,4-TRIOL FORMUL F2G C21 H45 N3 O7 RESIDUE F2I 79 CONECT N1 3 C8 C15 HN1 CONECT C4 3 C5 C8 C3 CONECT C5 3 C4 C H5 CONECT C6 3 C O N CONECT C7 4 C2 H71 H72 H73 CONECT C8 3 N1 C4 O1 CONECT C10 4 C13 N H101 H102 CONECT C13 4 C10 C14 H131 H132 CONECT C15 4 N1 C17 C16 H15 CONECT C17 4 C15 C28 H171 H172 CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 I CONECT C26 3 C27 C31 F CONECT C28 3 C17 C27 C29 CONECT C 3 C5 C6 C1 CONECT C1 3 C C2 H1 CONECT C2 3 C7 C1 C3 CONECT C3 3 C4 C2 H3 CONECT O 1 C6 CONECT N 3 C6 C10 C9 CONECT C9 4 N C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C14 4 C13 H141 H142 H143 CONECT O1 1 C8 CONECT C16 4 C15 C18 O2 H16 CONECT C18 4 C16 N2 H181 H182 CONECT N2 3 C18 C19 HN2 CONECT C19 4 C20 N2 H191 H192 CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 H25 CONECT I 1 C24 CONECT C27 3 C26 C28 H27 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 F1 CONECT C31 3 C26 C30 H31 CONECT F 1 C26 CONECT F1 1 C30 CONECT O2 2 C16 HO2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN2 1 N2 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HO2 1 O2 END HET F2I 79 HETNAM F2I N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODO HETNAM 2 F2I BENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMID HETNAM 3 F2I E FORMUL F2I C32 H38 F2 I1 N3 O3 RESIDUE F2N 106 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CCG 3 CCH CCF HCG CONECT CCH 3 CCG CCI HCH CONECT CCI 3 CCH CCJ HCI CONECT CCJ 3 CCI CCK HCJ CONECT CCK 3 CCJ CCF HCK CONECT CCF 3 CCG CCK CCD CONECT CCD 4 CCF CCE HCD1 HCD2 CONECT CCE 4 CCD CCC HCE1 HCE2 CONECT CCC 3 CCE OCB NBD CONECT OCB 1 CCC CONECT NBD 3 CCC CBE CBC CONECT CBE 3 NBD CBL CBF CONECT CBL 3 CBE CBK NBM CONECT CBK 3 CBL CBI HBK CONECT CBI 3 CBK CBJ CBG CONECT CBJ 4 CBI HBJ1 HBJ2 HBJ3 CONECT CBG 3 CBI CBH CBF CONECT CBH 4 CBG HBH1 HBH2 HBH3 CONECT CBF 3 CBE CBG HBF CONECT CBC 3 NBD CBA CBN CONECT CBA 3 CBC OBB NAZ CONECT OBB 1 CBA CONECT NAZ 3 CBA CAY HNAZ CONECT CAY 3 NAZ OAY NAW CONECT OAY 1 CAY CONECT NAW 3 CAY CBN HNAW CONECT CBN 3 CBC NAW NBM CONECT NBM 3 CBL CBN CBO CONECT CBO 4 NBM CBP HBO1 HBO2 CONECT CBP 4 CBO OBQ CBR HBP CONECT OBQ 2 CBP HOBQ CONECT CBR 4 CBP OBS CBT HBR CONECT OBS 2 CBR HOBS CONECT CBT 4 CBR OBU CBV HBT CONECT OBU 2 CBT HOBU CONECT CBV 4 CBT OBW HBV1 HBV2 CONECT OBW 2 CBV PBX CONECT PBX 4 OBW OBY OBZ OCA CONECT OBY 1 PBX CONECT OBZ 2 PBX HOBZ CONECT OCA 2 PBX PAA CONECT PAA 4 OCA OAB OAC O5' CONECT OAB 1 PAA CONECT OAC 2 PAA HOAC CONECT O5' 2 PAA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN61 HN62 CONECT H8 1 C8 CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCI 1 CCI CONECT HCJ 1 CCJ CONECT HCK 1 CCK CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HCE1 1 CCE CONECT HCE2 1 CCE CONECT HBK 1 CBK CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBJ3 1 CBJ CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBH3 1 CBH CONECT HBF 1 CBF CONECT HNAZ 1 NAZ CONECT HNAW 1 NAW CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP 1 CBP CONECT HOBQ 1 OBQ CONECT HBR 1 CBR CONECT HOBS 1 OBS CONECT HBT 1 CBT CONECT HOBU 1 OBU CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HOBZ 1 OBZ CONECT HOAC 1 OAC CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET F2N 106 HETSYN F2N 1-HYDRO-5-(3-PHENYLPROPANOYL)-FLAVIN-ADENINE DINUCLEOTI HETSYN 2 F2N DE HETNAM F2N [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT HETNAM 2 F2N ETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[7,8-DIMETHYL-2 HETNAM 3 F2N ,4-DIOXO-5-(3-PHENYLPROPANOYL)-1,3,4,5-TETRAHYDROBENZO[ HETNAM 4 F2N G]PTERIDIN-10(2H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN HETNAM 5 F2N DIPHOSPHATE FORMUL F2N C36 H43 N9 O16 P2 RESIDUE F2O 3 CONECT FE1 1 O CONECT FE2 1 O CONECT O 2 FE1 FE2 END HET F2O 3 HETNAM F2O MU-OXO-DIIRON(III) FORMUL F2O Fe2 O1 RESIDUE F2P 36 CONECT P1 4 O1 O11 O12 O13 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HD CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 P6 CONECT O11 2 P1 H11 CONECT O12 2 P1 H12 CONECT O13 1 P1 CONECT P6 4 O6 O61 O62 O63 CONECT O61 1 P6 CONECT O62 2 P6 H62 CONECT O63 2 P6 H63 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT HD 1 O5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H11 1 O11 CONECT H12 1 O12 CONECT H62 1 O62 CONECT H63 1 O63 END HET F2P 36 HETNAM F2P 1,6-DI-O-PHOSPHONO-D-ALLITOL FORMUL F2P C6 H16 O12 P2 RESIDUE F2U 30 CONECT O01 2 C03 H1 CONECT C03 4 O01 C06 H2 H3 CONECT C06 4 C03 O08 C09 H4 CONECT O08 2 C06 C16 CONECT C09 4 C06 O11 C13 H5 CONECT O11 2 C09 H6 CONECT C13 4 C09 F14 F15 C16 CONECT F14 1 C13 CONECT F15 1 C13 CONECT C16 4 O08 C13 N18 H7 CONECT N18 3 C16 C19 C26 CONECT C19 3 N18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C23 H8 CONECT C23 3 N21 O24 C25 CONECT O24 1 C23 CONECT C25 3 C23 C26 C28 CONECT C26 3 N18 C25 H9 CONECT C28 2 C25 C29 CONECT C29 2 C28 H10 CONECT H1 1 O01 CONECT H2 1 C03 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C09 CONECT H6 1 O11 CONECT H7 1 C16 CONECT H8 1 N21 CONECT H9 1 C26 CONECT H10 1 C29 END HET F2U 30 HETSYN F2U 2'-deoxy-2',2'-difluoro-5-ethynyluridine HETNAM F2U 2'-deoxy-5-ethynyl-2',2'-difluorouridine FORMUL F2U C11 H10 F2 N2 O5 RESIDUE F2Y 24 CONECT OXT 2 C H1 CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H8 CONECT CE1 3 CD1 F1 CZ CONECT F1 1 CE1 CONECT CD2 3 CG CE2 H9 CONECT CE2 3 CD2 F2 CZ CONECT F2 1 CE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ H10 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CD1 CONECT H9 1 CD2 CONECT H10 1 OH END HET F2Y 24 HETNAM F2Y 3,5-difluoro-L-tyrosine FORMUL F2Y C9 H9 F2 N1 O3 RESIDUE F32 56 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 C10 H45 CONECT C17 3 C19 C6 H17 CONECT C19 3 C17 C23 H19 CONECT C23 3 C19 C4 N11 CONECT C4 3 C23 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C17 C5 H6 CONECT N11 3 C23 C25 H11 CONECT C25 3 C22 N11 N13 CONECT N13 2 C4 C25 CONECT C7 3 C8 C24 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C18 S1 CONECT C18 3 C9 C20 N1 CONECT C20 3 C18 C24 H20 CONECT C24 3 C7 C20 H24 CONECT S1 2 C9 C10 CONECT C10 3 N45 S1 N1 CONECT N1 2 C18 C10 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 N11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H24 1 C24 END HET F32 56 HETNAM F32 (5S)-5-{4-[(2S)-2-(1H-BENZIMIDAZOL-2-YL)-2-(1,3-BENZOTH HETNAM 2 F32 IAZOL-2-YLAMINO)ETHYL]PHENYL}ISOTHIAZOLIDIN-3-ONE 1,1-D HETNAM 3 F32 IOXIDE FORMUL F32 C25 H21 N5 O3 S2 RESIDUE F33 36 CONECT O 1 C4 CONECT C4 3 O N O10 CONECT C1 4 O10 C2 H11C H12C CONECT N 3 C4 C5 C2 CONECT C5 3 N C10 C6 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT O10 2 C4 C1 CONECT C8 3 C9 C7 C11 CONECT C11 3 C8 N2 N1 CONECT N2 3 C11 C18 H2 CONECT C18 3 N2 O1 C17 CONECT O1 1 C18 CONECT N1 2 C11 C12 CONECT C12 3 N1 C17 C13 CONECT C17 3 C18 C12 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C2 4 C1 N H21C H22C CONECT C16 3 C17 C15 H16 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H15 1 C15 END HET F33 36 HETNAM F33 2-[4-(2-OXO-1,3-OXAZOLIDIN-3-YL)PHENYL]-3,4-DIHYDROQUIN HETNAM 2 F33 AZOLIN-4-ONE FORMUL F33 C17 H13 N3 O3 RESIDUE F34 30 CONECT O8 1 C8 CONECT C8 3 O8 C9 N2 CONECT C9 4 C8 H91C H92C H93C CONECT N2 3 C8 C3 H2 CONECT C3 4 N2 C4 C2 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HB CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HC CONECT C7 4 C6 N1 H71C H72C CONECT N1 3 C7 C2 H1 CONECT C2 4 C3 N1 H21C H22C CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HA 1 O4 CONECT H5 1 C5 CONECT HB 1 O5 CONECT H6 1 C6 CONECT HC 1 O6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H1 1 N1 END HET F34 30 HETNAM F34 N-[(3S,4R,5R,6R)-4,5,6-trihydroxyazepan-3-yl]acetamide FORMUL F34 C8 H16 N2 O4 RESIDUE F35 39 CONECT O1 1 C2 CONECT C2 3 O1 N N1 CONECT N 3 C2 C1 H CONECT C1 4 N C H11C H12C CONECT C 3 C1 O N1 CONECT O 1 C CONECT N1 3 C2 C C3 CONECT C3 4 N1 C4 H31C H32C CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 C10 CONECT C10 3 C7 N3 N2 CONECT N3 3 C10 C17 H3 CONECT C17 3 N3 O2 C12 CONECT O2 1 C17 CONECT N2 2 C10 C11 CONECT C11 3 N2 C12 C16 CONECT C12 3 C17 C11 C13 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT H 1 N CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H3 1 N3 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H14 1 C14 END HET F35 39 HETNAM F35 3-[[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methyl HETNAM 2 F35 ]imidazolidine-2,4-dione FORMUL F35 C18 H14 N4 O3 RESIDUE F36 32 CONECT O1 1 C13 CONECT C13 3 O1 N1 C8 CONECT N1 3 C13 C6 H1 CONECT C6 3 N1 C3 N CONECT C3 3 C6 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C20 HA CONECT O 1 CAA CONECT C5 3 C4 C20 H5 CONECT C4 3 C3 C5 H4 CONECT N 2 C6 C7 CONECT C7 3 N C8 C12 CONECT C20 3 C1 C5 CAA CONECT C8 3 C13 C7 C9 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT CAA 3 O C20 C CONECT C 4 CAA HC1 HC2 HC3 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HA 1 C1 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET F36 32 HETNAM F36 2-(4-acetylphenyl)-3,4-dihydroquinazolin-4-one FORMUL F36 C16 H12 N2 O2 RESIDUE F37 39 CONECT O 1 C2 CONECT C2 3 O N1 N CONECT N1 3 C2 C3 H1 CONECT C3 3 N1 O1 C1 CONECT O1 1 C3 CONECT N 3 C2 C1 H CONECT C1 4 C3 N C C4 CONECT C 4 C1 HC1 HC2 HC3 CONECT C4 3 C1 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 C10 CONECT C10 3 C7 N3 N2 CONECT N3 3 C10 C17 H3 CONECT C17 3 N3 O2 C12 CONECT O2 1 C17 CONECT N2 2 C10 C11 CONECT C11 3 N2 C12 C16 CONECT C12 3 C17 C11 C13 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT H1 1 N1 CONECT H 1 N CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H3 1 N3 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H14 1 C14 END HET F37 39 HETNAM F37 (5S)-5-methyl-5-[4-(4-oxidanylidene-3H-quinazolin-2-yl) HETNAM 2 F37 phenyl]imidazolidine-2,4-dione FORMUL F37 C18 H14 N4 O3 RESIDUE F38 35 CONECT OAD 1 S CONECT OAB 1 S CONECT CAF 3 CAG C1 HAF CONECT CAG 3 CAF CAH HAG CONECT CAJ 3 CAI C1 HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAG CAI CAK CONECT CAK 3 CAH N1 N CONECT CAT 3 CAS CAO N CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAT CAP CAM CONECT CAM 3 CAO N1 OAN CONECT N10 3 S H101 H102 CONECT N1 3 CAK CAM H1 CONECT OAN 1 CAM CONECT N 2 CAK CAT CONECT C 4 S C1 HC1 HC2 CONECT S 4 OAD OAB N10 C CONECT C1 3 CAF CAJ C CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT H1 1 N1 CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT H101 1 N10 CONECT H102 1 N10 CONECT HC1 1 C CONECT HC2 1 C END HET F38 35 HETNAM F38 [4-(4-oxo-3,4-dihydroquinazolin-2- yl)phenyl]methanesul HETNAM 2 F38 fonamide FORMUL F38 C15 H13 N3 O3 S1 RESIDUE F3A 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A C3A O5' CONECT PB 4 O1B O2B C3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT F1A 1 C3A CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT O1G 2 PG HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT F2A 1 C3A CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2G 1 PG CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3A 4 PA PB F1A F2A CONECT O3B 2 PB PG CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET F3A 48 HETNAM F3A 2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)p HETNAM 2 F3A hosphoryl]methyl}(hydroxy)phosphoryl]adenosine FORMUL F3A C11 H16 F2 N5 O11 P3 RESIDUE F3B 12 CONECT CL6 1 C6 CONECT C6 3 CL6 C1 C5 CONECT C1 3 C6 F1 C2 CONECT F1 1 C1 CONECT C5 3 C6 F5 C4 CONECT F5 1 C5 CONECT C4 3 C5 CL4 C3 CONECT CL4 1 C4 CONECT C3 3 C4 F3 C2 CONECT F3 1 C3 CONECT C2 3 C1 C3 CL2 CONECT CL2 1 C2 END HET F3B 12 HETNAM F3B 1,3,5-trichloro-2,4,6-trifluorobenzene FORMUL F3B C6 Cl3 F3 RESIDUE F3F 33 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE CAG CONECT CAG 2 CAF CAH CONECT CAH 2 CAG CAI CONECT CAI 3 CAH OAM CAJ CONECT OAM 2 CAI CAL CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 OAM CAK CAN CONECT CAN 3 CAL OAY SAO CONECT OAY 1 CAN CONECT SAO 2 CAN CAP CONECT CAP 3 SAO NAT NAQ CONECT NAT 3 CAP CAS HAT CONECT CAS 3 NAT CAU NAR CONECT CAU 4 CAS FAW FAX FAV CONECT FAW 1 CAU CONECT FAX 1 CAU CONECT FAV 1 CAU CONECT NAR 2 CAS NAQ CONECT NAQ 2 CAP NAR CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAT 1 NAT END HET F3F 33 HETNAM F3F S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYL HETNAM 2 F3F ETHYNYL)FURAN-2-CARBOTHIOATE FORMUL F3F C16 H8 F3 N3 O2 S1 RESIDUE F3H 39 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' C6' H1' CONECT C2' 4 C1' F2' C3' H2' CONECT F2' 1 C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' C6' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5M 4 C5 H5M H5MA H5MB CONECT C6' 4 C1' O4' H6' H6'A CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 END HET F3H 39 HETSYN F3H 1,5-anhydro-2,3-dideoxy-3-fluoro-2-(thymin-1-yl)-D-altr HETSYN 2 F3H itol-5-dihydrogenphosphate HETNAM F3H 1,5-anhydro-2,3-dideoxy-3-fluoro-2-(5-methyl-2,4-dioxo- HETNAM 2 F3H 3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-altritol FORMUL F3H C11 H16 F1 N2 O8 P1 RESIDUE F3M 23 CONECT N 3 C4 HN HNA CONECT C1 3 O1 C2 O2 CONECT F1 1 C5 CONECT O1 2 C1 CA CONECT C2 4 C1 C3 H2 H2A CONECT F2 1 C5 CONECT O2 1 C1 CONECT C3 4 C2 O3 C4 H3 CONECT F3 1 C5 CONECT O3 2 C3 HO3 CONECT C4 4 N C3 C5 H4 CONECT C5 4 F1 F2 F3 C4 CONECT CA 4 O1 HA HAA HAB CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HA 1 CA CONECT HAA 1 CA CONECT HAB 1 CA END HET F3M 23 HETNAM F3M methyl 4-amino-2,4,5-trideoxy-5,5,5-trifluoro-L-threo-p HETNAM 2 F3M entonate FORMUL F3M C6 H10 F3 N1 O3 RESIDUE F3N 58 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT C1' 4 C2' O4' N9 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' C H6 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 P C5' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 H61 H62 CONECT C5 3 N7 C6 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT C 3 N3' O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA H H1 CONECT CB 4 CA CG HB3 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H6 1 N3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT HA 1 CA CONECT H 1 N CONECT H2 1 C2 CONECT HB3 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HOP3 1 OP3 CONECT H1 1 N END HET F3N 58 HETNAM F3N 3'-deoxy-3'-(L-phenylalanylamino)adenosine 5'-(dihydrog HETNAM 2 F3N en phosphate) FORMUL F3N C19 H24 N7 O7 P1 RESIDUE F3O 57 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P H1 CONECT OP2 1 P CONECT C1' 4 C2' O4' N9 H3 CONECT C2' 4 C1' O2' C3' H4 CONECT O2' 2 C2' H5 CONECT C3' 4 C2' O3' C4' H6 CONECT O3' 2 C3' C CONECT C4' 4 C3' O4' C5' H7 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 P C5' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H10 CONECT N7 2 C8 C5 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 H11 H12 CONECT C5 3 N7 C6 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H13 CONECT N1 2 C6 C2 CONECT C 3 O3' O CA CONECT O 1 C CONECT CA 4 C N CB H14 CONECT N 3 CA H15 H16 CONECT CB 4 CA CG H18 H19 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H20 CONECT CE1 3 CD1 CZ H21 CONECT CZ 3 CE1 CE2 H22 CONECT CE2 3 CZ CD2 H23 CONECT CD2 3 CG CE2 H24 CONECT H1 1 OP1 CONECT H3 1 C1' CONECT H4 1 C2' CONECT H5 1 O2' CONECT H6 1 C3' CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 C8 CONECT H11 1 N6 CONECT H12 1 N6 CONECT H13 1 C2 CONECT H14 1 CA CONECT H15 1 N CONECT H16 1 N CONECT H18 1 CB CONECT H19 1 CB CONECT H20 1 CD1 CONECT H21 1 CE1 CONECT H22 1 CZ CONECT H23 1 CE2 CONECT H24 1 CD2 CONECT OP3 2 P H2 CONECT H2 1 OP3 END HET F3O 57 HETNAM F3O 3'-O-L-phenylalanyladenosine 5'-(dihydrogen phosphate) FORMUL F3O C19 H23 N6 O8 P1 RESIDUE F3P 43 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 F H2 CONECT C3 4 C2 C4 C10 O1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C3 H101 H102 H103 CONECT F 1 C2 CONECT O1 2 C3 PA CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 2 PB HO2B CONECT O3B 2 PB HO3B CONECT O1B 1 PB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO3B 1 O3B END HET F3P 43 HETSYN F3P 2-FLUOROLINALYL DIPHOSPHATE HETNAM F3P (1S)-1-[(1S)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROG HETNAM 2 F3P EN DIPHOSPHATE FORMUL F3P C10 H23 F1 O7 P2 RESIDUE F3S 7 CONECT FE1 3 S1 S2 S3 CONECT FE3 3 S1 S3 S4 CONECT FE4 3 S2 S3 S4 CONECT S1 2 FE1 FE3 CONECT S2 2 FE1 FE4 CONECT S3 3 FE1 FE3 FE4 CONECT S4 2 FE3 FE4 END HET F3S 7 HETNAM F3S FE3-S4 CLUSTER FORMUL F3S Fe3 S4 RESIDUE F3T 20 CONECT N 3 C4 HN HNA CONECT C1 3 O1 C2 O2 CONECT F1 1 C5 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT F2 1 C5 CONECT O2 1 C1 CONECT C3 4 C2 O3 C4 H3 CONECT F3 1 C5 CONECT O3 2 C3 HO3 CONECT C4 4 N C3 C5 H4 CONECT C5 4 F1 F2 F3 C4 CONECT HN 1 N CONECT HNA 1 N CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 END HET F3T 20 HETNAM F3T 4-amino-2,4,5-trideoxy-5,5,5-trifluoro-L-threo-pentonic HETNAM 2 F3T acid FORMUL F3T C5 H8 F3 N1 O3 RESIDUE F40 27 CONECT O 1 C CONECT C 3 O N C3 CONECT N 3 C C1 H CONECT C1 3 N C8 N1 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT N1 2 C1 C2 CONECT C2 3 N1 C3 C7 CONECT C3 3 C C2 C4 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT H 1 N CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 END HET F40 27 HETNAM F40 2-phenyl-3H-quinazolin-4-one FORMUL F40 C14 H10 N2 O1 RESIDUE F41 37 CONECT C1 4 C2 C6 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 C7 CONECT C5 4 N4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT C7 4 N4 C8 H7 H7A CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O17 CONECT C14 3 C13 C15 O19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 2 C13 C18 CONECT C18 4 O17 O19 H18 H18A CONECT O19 2 C14 C18 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 END HET F41 37 HETNAM F41 N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide FORMUL F41 C14 H18 N2 O3 RESIDUE F42 89 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C10 CONECT C5 3 C4A C5A H5 CONECT C5A 3 C5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 O8M C9 CONECT O8M 2 C8 HM81 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P C1I CONECT C1I 4 O3P C2I C3I H1I1 CONECT C2I 4 C1I H2I1 H2I2 H2I3 CONECT C3I 3 C1I O3I N1H CONECT O3I 1 C3I CONECT N1H 3 C3I C1H HNH1 CONECT C1H 4 N1H C2H C3H H1H1 CONECT C2H 3 C1H O2U O2T CONECT O2U 2 C2H HXU CONECT O2T 1 C2H CONECT C3H 4 C1H C4H H3H1 H3H2 CONECT C4H 4 C3H C5H H4H1 H4H2 CONECT C5H 3 C4H O5H N1G CONECT O5H 1 C5H CONECT N1G 3 C5H C1G HNG1 CONECT C1G 4 N1G C2G C3G H1G1 CONECT C2G 3 C1G O2V O2W CONECT O2V 2 C2G HXV CONECT O2W 1 C2G CONECT C3G 4 C1G C4G H3G1 H3G2 CONECT C4G 4 C3G C5G H4G1 H4G2 CONECT C5G 3 C4G O6G O7G CONECT O6G 2 C5G HXT CONECT O7G 1 C5G CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HC7 1 C7 CONECT HM81 1 O8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT H1I1 1 C1I CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H2I3 1 C2I CONECT HNH1 1 N1H CONECT H1H1 1 C1H CONECT HXU 1 O2U CONECT H3H1 1 C3H CONECT H3H2 1 C3H CONECT H4H1 1 C4H CONECT H4H2 1 C4H CONECT HNG1 1 N1G CONECT H1G1 1 C1G CONECT HXV 1 O2V CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H4G1 1 C4G CONECT H4G2 1 C4G CONECT HXT 1 O6G END HET F42 89 HETNAM F42 COENZYME F420 FORMUL F42 C29 H36 N5 O18 P1 RESIDUE F43 111 CONECT NI 4 NA NB NC ND CONECT NA 3 NI C1A C4A CONECT CHA 4 C1A C4D HHA1 HHA2 CONECT C1A 3 NA CHA C2A CONECT C2A 4 C1A C3A C5A C9A CONECT C3A 4 C2A C4A CAA H3A CONECT C4A 4 NA C3A CHB H4A CONECT C5A 4 C2A C6A H5A1 H5A2 CONECT C6A 3 C5A O7A N8A CONECT O7A 1 C6A CONECT N8A 3 C6A HN81 HN82 CONECT C9A 4 C2A H9A1 H9A2 H9A3 CONECT CAA 4 C3A CBA HAA1 HAA2 CONECT CBA 4 CAA CCA HBA1 HBA2 CONECT CCA 3 CBA ODA OEA CONECT ODA 2 CCA HOA CONECT OEA 1 CCA CONECT NB 3 NI C1B C4B CONECT CHB 4 C4A C1B HHB1 HHB2 CONECT C1B 4 NB CHB C2B N5B CONECT C2B 4 C1B C3B C8B C9B CONECT C3B 4 C2B C4B CAB H3B CONECT C4B 4 NB C3B CHC H4B CONECT N5B 3 C1B C6B HN5 CONECT C6B 3 N5B O7B C8B CONECT O7B 1 C6B CONECT C8B 4 C2B C6B H8B1 H8B2 CONECT C9B 4 C2B H9B1 H9B2 H9B3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CCB HBB1 HBB2 CONECT CCB 3 CBB ODB OEB CONECT ODB 2 CCB HOB CONECT OEB 1 CCB CONECT NC 3 NI C1C C4C CONECT CHC 3 C4B C1C HHC CONECT C1C 3 NC CHC C2C CONECT C2C 4 C1C C3C C5C H2C CONECT C3C 4 C2C C4C C8C H3C CONECT C4C 3 NC C3C CHD CONECT C5C 4 C2C C6C H5C1 H5C2 CONECT C6C 3 C5C O7C O8C CONECT O7C 2 C6C HO7 CONECT O8C 1 C6C CONECT C8C 4 C3C C9C H8C1 H8C2 CONECT C9C 4 C8C CAC H9C1 H9C2 CONECT CAC 3 C9C OBC OCC CONECT OBC 1 CAC CONECT OCC 2 CAC HOC CONECT ND 3 NI C1D C4D CONECT CHD 3 C4C C1D C7D CONECT C1D 3 ND CHD C2D CONECT C2D 3 C1D C3D C5D CONECT C3D 3 C2D C4D C9D CONECT C4D 3 CHA ND C3D CONECT C5D 4 C2D C6D H5D1 H5D2 CONECT C6D 4 C5D C7D H6D1 H6D2 CONECT C7D 3 CHD C6D O8D CONECT O8D 1 C7D CONECT C9D 4 C3D CAD H9D1 H9D2 CONECT CAD 3 C9D OBD OCD CONECT OBD 1 CAD CONECT OCD 2 CAD HOD CONECT HHA1 1 CHA CONECT HHA2 1 CHA CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HN81 1 N8A CONECT HN82 1 N8A CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9A3 1 C9A CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HOA 1 ODA CONECT HHB1 1 CHB CONECT HHB2 1 CHB CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HN5 1 N5B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H9B3 1 C9B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HOB 1 ODB CONECT HHC 1 CHC CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT HO7 1 O7C CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H9C1 1 C9C CONECT H9C2 1 C9C CONECT HOC 1 OCC CONECT H5D1 1 C5D CONECT H5D2 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT H9D1 1 C9D CONECT H9D2 1 C9D CONECT HOD 1 OCD END HET F43 111 HETNAM F43 FACTOR 430 FORMUL F43 C42 H49 N6 Ni1 O13 RESIDUE F46 72 CONECT OAA 1 CBD CONECT OAB 1 CBE CONECT FAC 1 CBH CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CAE CBJ HAG CONECT CAH 3 CAF CBJ HAH CONECT CAI 3 CAK CBF HAI CONECT CAJ 3 CAN CBG HAJ CONECT CAK 3 CAI CBH HAK CONECT CAL 3 CAM CBI HAL CONECT CAM 3 CAL CBK HAM CONECT CAN 3 CAJ CBN HAN CONECT CAO 3 CBF CBL HAO CONECT CAP 3 CBG CBM HAP CONECT CAQ 3 CBI CBO HAQ CONECT CAR 4 CAU OBA HAR HARA CONECT CAS 4 CAV OBA HAS HASA CONECT CAT 4 CAW OBB HAT HATA CONECT CAU 4 CAR NBP HAU HAUA CONECT CAV 4 CAS NBP HAV HAVA CONECT CAW 4 CAT NBP HAW HAWA CONECT CAX 4 OBC CBK HAX HAXA CONECT NAY 3 CBD CBL HNAY CONECT NAZ 3 CBF CBG HNAZ CONECT OBA 2 CAR CAS CONECT OBB 2 CAT CBI CONECT OBC 2 CAX CBM CONECT CBD 3 OAA NAY CBJ CONECT CBE 3 OAB CBN CBO CONECT CBF 3 CAI CAO NAZ CONECT CBG 3 CAJ CAP NAZ CONECT CBH 3 FAC CAK CBL CONECT CBI 3 CAL CAQ OBB CONECT CBJ 3 CAG CAH CBD CONECT CBK 3 CAM CAX CBO CONECT CBL 3 CAO NAY CBH CONECT CBM 3 CAP OBC CBN CONECT CBN 3 CAN CBE CBM CONECT CBO 3 CAQ CBE CBK CONECT NBP 3 CAU CAV CAW CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HNAY 1 NAY CONECT HNAZ 1 NAZ END HET F46 72 HETNAM F46 N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,1 HETNAM 2 F46 1-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide FORMUL F46 C33 H30 F1 N3 O5 RESIDUE F47 36 CONECT F24 1 C21 CONECT N5 3 C6 C9 N4 CONECT N7 2 C6 N8 CONECT C18 3 C23 C1 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C1 3 C18 C2 N4 CONECT C2 3 C1 N3 H2 CONECT C6 3 N5 N7 N3 CONECT C11 3 C12 C16 C10 CONECT C13 3 C12 C14 H13 CONECT N3 2 C2 C6 CONECT C15 3 C14 C16 H15 CONECT C12 3 C11 C13 H12 CONECT C14 3 C13 C15 O17 CONECT O17 2 C14 H17 CONECT C16 3 C11 C15 H16 CONECT C10 4 C11 C9 H101 H102 CONECT C9 3 N5 C10 N8 CONECT N4 2 N5 C1 CONECT N8 2 N7 C9 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 F24 C22 C20 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H17 1 O17 CONECT H15 1 C15 END HET F47 36 HETNAM F47 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]tri HETNAM 2 F47 azin-3-yl]methyl]phenol FORMUL F47 C17 H12 F1 N5 O1 RESIDUE F4C 50 CONECT N1 3 C8 C2 N2 CONECT N3 3 C6 C11 HN3 CONECT C4 3 C10 N2 C3 CONECT C5 4 C7 F1 F2 F3 CONECT C6 3 N3 C1 O2 CONECT C7 3 C5 C17 C9 CONECT C8 3 N1 C13 C12 CONECT C10 3 C4 C20 C21 CONECT C13 3 C8 C15 H13 CONECT C15 3 C13 C14 H15 CONECT C17 3 C7 C23 H17 CONECT C20 3 C10 C18 H20 CONECT C21 3 C10 C19 H21 CONECT C22 3 C24 C9 H22 CONECT C24 3 C22 C23 H24 CONECT F4 1 C14 CONECT C14 3 C15 F4 C16 CONECT C16 3 C14 C12 H16 CONECT C12 3 C8 C16 H12 CONECT C2 3 N1 O1 C1 CONECT O1 1 C2 CONECT N2 2 N1 C4 CONECT C18 3 C20 N4 H18 CONECT C19 3 C21 N4 H19 CONECT N4 2 C18 C19 CONECT C3 3 C4 C1 H3 CONECT C1 3 C6 C2 C3 CONECT O2 1 C6 CONECT C11 4 N3 C9 H11 H11A CONECT C9 3 C7 C22 C11 CONECT C23 3 C17 C24 H23 CONECT F1 1 C5 CONECT F2 1 C5 CONECT F3 1 C5 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H23 1 C23 END HET F4C 50 HETNAM F4C 2-(4-fluorophenyl)-3-oxo-6-pyridin-4-yl-N-[2-(trifluoro HETNAM 2 F4C methyl)benzyl]-2,3-dihydropyridazine-4-carboxamide FORMUL F4C C24 H16 F4 N4 O2 RESIDUE F4D 58 CONECT O4 1 S1 CONECT S1 4 O4 O3 C18 N2 CONECT O3 1 S1 CONECT C18 3 S1 C23 C19 CONECT C23 3 C18 C22 H1 CONECT C22 3 C23 C21 H2 CONECT C21 3 C22 F1 C20 CONECT F1 1 C21 CONECT C20 3 C21 C19 H3 CONECT C19 3 C18 C20 H4 CONECT N2 3 S1 C1 H5 CONECT C1 3 N2 C2 C5 CONECT C2 3 C1 O1 N1 CONECT O1 2 C2 C6 CONECT C6 3 O1 C12 C8 CONECT C12 3 C6 C11 H6 CONECT C11 3 C12 C10 H7 CONECT C10 3 C11 C25 C9 CONECT C25 3 C10 N6 N5 CONECT N6 2 C25 H8 CONECT N5 3 C25 H9 H10 CONECT C9 3 C10 C8 H11 CONECT C8 3 C6 C9 H12 CONECT C5 3 C1 C4 H13 CONECT C4 3 C5 C3 H14 CONECT C3 3 C4 N1 O2 CONECT N1 2 C2 C3 CONECT O2 2 C3 C7 CONECT C7 3 O2 C17 C13 CONECT C17 3 C7 C16 H15 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C24 C14 CONECT C24 3 C15 N4 N3 CONECT N4 3 C24 H17 H18 CONECT N3 2 C24 H19 CONECT C14 3 C15 C13 H20 CONECT C13 3 C7 C14 H21 CONECT H1 1 C23 CONECT H2 1 C22 CONECT H3 1 C20 CONECT H4 1 C19 CONECT H5 1 N2 CONECT H6 1 C12 CONECT H7 1 C11 CONECT H8 1 N6 CONECT H9 1 N5 CONECT H10 1 N5 CONECT H11 1 C9 CONECT H12 1 C8 CONECT H13 1 C5 CONECT H14 1 C4 CONECT H15 1 C17 CONECT H16 1 C16 CONECT H17 1 N4 CONECT H18 1 N4 CONECT H19 1 N3 CONECT H20 1 C14 CONECT H21 1 C13 END HET F4D 58 HETNAM F4D 4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6- HETNAM 2 F4D diyl)bis(oxy)]dibenzenecarboximidamide FORMUL F4D C25 H21 F1 N6 O4 S1 RESIDUE F4H 39 CONECT P 4 O6' O1P O2P O3P CONECT N1 3 C2 C6 C2' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT C1' 4 C2' O5' H1' H1'A CONECT C2' 4 N1 C1' C3' H2' CONECT C3' 4 C2' F3' C4' H3' CONECT F3' 1 C3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5M 4 C5 H5M H5MA H5MB CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 P C6' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT O1P 2 P H15 CONECT O2P 1 P CONECT O3P 2 P H16 CONECT H15 1 O1P CONECT H16 1 O3P END HET F4H 39 HETNAM F4H 1,5-anhydro-2,3-dideoxy-3-fluoro-2-(5-methyl-2,4-dioxo- HETNAM 2 F4H 3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-mannitol FORMUL F4H C11 H16 F1 N2 O8 P1 RESIDUE F4M 100 CONECT O96 1 C5 CONECT C5 3 O96 N2 H2 CONECT N2 3 C5 C6 C3 CONECT C6 3 N2 C7 C9 CONECT C7 3 C6 N4 N3 CONECT N4 3 C7 C8 H1 CONECT C8 3 N4 N6 N5 CONECT N6 3 C8 H4 H5 CONECT N5 2 C8 C9 CONECT C9 3 C6 N5 O1 CONECT O1 1 C9 CONECT N3 3 C7 C2 H3 CONECT C2 4 N3 C1 C3 H6 CONECT C1 4 C2 H7 H8 H9 CONECT C3 4 N2 C2 C4 H43 CONECT C4 4 C3 C31 N1 H10 CONECT C31 4 C4 H11 H12 H13 CONECT N1 3 C4 C10 H14 CONECT C10 3 N1 C11 C15 CONECT C11 3 C10 C12 H15 CONECT C12 3 C11 C13 H16 CONECT C15 3 C10 C14 H17 CONECT C14 3 C15 C13 H18 CONECT C13 3 C12 C14 C16 CONECT C16 4 C13 C17 H19 H44 CONECT C17 4 C16 O16 C18 H20 CONECT O16 2 C17 H45 CONECT C18 4 C17 O15 C19 H21 CONECT O15 2 C18 H22 CONECT C19 4 C18 O14 C20 H23 CONECT O14 2 C19 H24 CONECT C20 4 C19 O2 H25 H26 CONECT O2 2 C20 C21 CONECT C21 4 O2 C22 O3 H27 CONECT C22 4 C21 O13 C23 H28 CONECT O13 2 C22 H29 CONECT C23 4 C22 O12 C24 H30 CONECT O12 2 C23 H31 CONECT O3 2 C21 C24 CONECT C24 4 C23 O3 C25 H32 CONECT C25 4 C24 O4 H33 H34 CONECT O4 2 C25 P CONECT P 4 O4 O5 O6 O7 CONECT O5 1 P CONECT O6 2 P H35 CONECT O7 2 P C26 CONECT C26 4 O7 C30 C27 H36 CONECT C30 3 C26 O10 O11 CONECT O10 2 C30 H37 CONECT O11 1 C30 CONECT C27 4 C26 C28 H38 H39 CONECT C28 4 C27 C29 H40 H41 CONECT C29 3 C28 O9 O8 CONECT O9 1 C29 CONECT O8 2 C29 H42 CONECT H2 1 C5 CONECT H4 1 N6 CONECT H5 1 N6 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C4 CONECT H11 1 C31 CONECT H12 1 C31 CONECT H13 1 C31 CONECT H14 1 N1 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C15 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 O15 CONECT H23 1 C19 CONECT H24 1 O14 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C21 CONECT H28 1 C22 CONECT H29 1 O13 CONECT H30 1 C23 CONECT H31 1 O12 CONECT H32 1 C24 CONECT H33 1 C25 CONECT H34 1 C25 CONECT H35 1 O6 CONECT H36 1 C26 CONECT H37 1 O10 CONECT H38 1 C27 CONECT H39 1 C27 CONECT H40 1 C28 CONECT H41 1 C28 CONECT H42 1 O8 CONECT H1 1 N4 CONECT H3 1 N3 CONECT H6 1 C2 CONECT H43 1 C3 CONECT H44 1 C16 CONECT H45 1 O16 END HET F4M 100 HETSYN F4M N5-formyl-tetrahydromethanopterin HETNAM F4M 1-[4-({(1R)-1-[(6S,7R)-2-amino-5-formyl-7-methyl-4-oxo- HETNAM 2 F4M 1,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]- HETNAM 3 F4M 1-deoxy-5-O-{5-O-[(R)-{[(1R)-1,3-dicarboxypropyl]oxy}(h HETNAM 4 F4M ydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-ribitol FORMUL F4M C31 H45 N6 O17 P1 RESIDUE F4P 47 CONECT C12 3 C13 C11 H12 CONECT C16 3 C15 C11 H16 CONECT C17 3 C18 C8 H17 CONECT C21 3 C20 C8 H21 CONECT C13 3 C12 C14 H13 CONECT C15 3 C16 C14 H15 CONECT C18 3 C17 C19 H18 CONECT C20 3 C21 C19 H20 CONECT C5 3 N6 N4 H5 CONECT C7 3 N6 N2 H7 CONECT C11 3 C12 C16 C9 CONECT C8 3 C17 C21 C9 CONECT C14 3 C13 C15 F28 CONECT C19 3 C18 C20 F27 CONECT C1 3 N2 N24 O3 CONECT C23 4 C22 N24 H23 H23A CONECT C25 4 C26 N24 H25 H25A CONECT C22 4 C23 N10 H22 H22A CONECT C26 4 C25 N10 H26 H26A CONECT C9 4 C11 C8 N10 H9 CONECT N6 2 C5 C7 CONECT N4 2 C5 N2 CONECT N2 3 C7 C1 N4 CONECT N24 3 C1 C23 C25 CONECT N10 3 C22 C26 C9 CONECT O3 1 C1 CONECT F28 1 C14 CONECT F27 1 C19 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H9 1 C9 END HET F4P 47 HETNAM F4P 1-[bis(4-fluorophenyl)methyl]-4-(1H-1,2,4-triazol-1-ylc HETNAM 2 F4P arbonyl)piperazine FORMUL F4P C20 H19 F2 N5 O1 RESIDUE F4S 7 CONECT S1 3 FE1 FE2 FE4 CONECT FE1 2 S1 S2 CONECT S2 3 FE1 FE2 FE3 CONECT FE2 3 S1 S2 S3 CONECT S3 3 FE2 FE3 FE4 CONECT FE3 2 S2 S3 CONECT FE4 2 S1 S3 END HET F4S 7 HETSYN F4S T-CLUSTER HETNAM F4S FE4-S3 CLUSTER FORMUL F4S Fe4 S3 RESIDUE F50 9 CONECT C 3 O OXT CH3 CONECT OX1 2 OXT HX1 CONECT O 1 C CONECT OXT 2 C OX1 CONECT CH3 4 C HH31 HH32 HH33 CONECT HX1 1 OX1 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 END HET F50 9 HETNAM F50 ETHANEPEROXOIC ACID FORMUL F50 C2 H4 O3 RESIDUE F53 83 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O8 2 C27 C29 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C20 H14 H14A CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C20 4 C14 H20 H20A H20B CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O8 O26 C31 H27 CONECT C29 4 O8 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET F53 83 HETNAM F53 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1- HETNAM 2 F53 benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfo HETNAM 3 F53 nyl}amino]-2-hydroxypropyl}carbamate FORMUL F53 C30 H42 N2 O8 S1 RESIDUE F55 41 CONECT C14 3 C13 C9 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 CL1 C11 CONECT CL1 1 C12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C8 CONECT C8 3 C9 O8 N2 CONECT O8 1 C8 CONECT N2 3 C8 C7 HN2 CONECT C7 3 N2 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET F55 41 HETNAM F55 N-{[(4-chlorophenyl)carbonyl]carbamoyl}-beta-D-glucopyr HETNAM 2 F55 anosylamine FORMUL F55 C14 H17 Cl1 N2 O7 RESIDUE F58 47 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 C7 C8 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 N2 O7 CONECT O7 1 C7 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C10 C14 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C9 C13 H14 H14A CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 END HET F58 47 HETNAM F58 N-[(cyclohexylcarbonyl)carbamoyl]-beta-D-glucopyranosyl HETNAM 2 F58 amine FORMUL F58 C14 H24 N2 O7 RESIDUE F59 51 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C15 H20 CONECT C15 3 C16 C20 C12 CONECT C12 3 C15 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C8 CONECT C8 3 C9 O8 N2 CONECT O8 1 C8 CONECT N2 3 C8 C7 HN2 CONECT C7 3 N2 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET F59 51 HETNAM F59 N-[(biphenyl-4-ylcarbonyl)carbamoyl]-beta-D-glucopyrano HETNAM 2 F59 sylamine FORMUL F59 C20 H22 N2 O7 RESIDUE F5B 12 CONECT F6 1 C6 CONECT C6 3 F6 C1 C5 CONECT C1 3 C6 F1 C2 CONECT F1 1 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 F4 C3 CONECT F4 1 C4 CONECT C3 3 C4 F3 C2 CONECT F3 1 C3 CONECT C2 3 C1 C3 F2 CONECT F2 1 C2 CONECT H5 1 C5 END HET F5B 12 HETNAM F5B 1,2,3,4,5-pentafluorobenzene FORMUL F5B C6 H1 F5 RESIDUE F5H 42 CONECT P 4 O1P O2P O3P O6' CONECT N1 3 C2 C6 C2' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 H7 H7A H7B CONECT C1' 4 C2' O5' H1' H1'A CONECT O1P 2 P HO1P CONECT C2' 4 N1 C1' C3' H2' CONECT O2P 1 P CONECT C3' 4 C2' F3' C4' H3' CONECT F3' 1 C3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' C7' H6' CONECT O6' 2 P C6' CONECT C7' 4 C6' H7' H7'A H7'B CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' END HET F5H 42 HETNAM F5H 3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dio HETNAM 2 F5H xo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glyce HETNAM 3 F5H ro-L-altro-heptitol FORMUL F5H C12 H18 F1 N2 O8 P1 RESIDUE F5M 45 CONECT C1 3 O1 C2 C13 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT O2 2 C3 C4 CONECT C3 3 C2 O2 C11 CONECT O3 1 C6 CONECT C4 3 O2 C5 C9 CONECT O4 1 C20 CONECT C5 3 C4 C6 H5 CONECT O5 2 C20 HO5 CONECT C6 3 O3 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 C14 CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 NAB CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 O4 O5 C19 CONECT NAB 3 C17 CAZ CBC CONECT CAZ 3 NAB CBA OBK CONECT CBA 3 CAZ CBB HBA CONECT CBB 3 CBA CBC HBB CONECT CBC 3 NAB CBB OBJ CONECT OBJ 1 CBC CONECT OBK 1 CAZ CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HBA 1 CBA CONECT HBB 1 CBB END HET F5M 45 HETSYN F5M fluorescein-5-maleimide HETNAM F5M 5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-(6-hydroxy-3 HETNAM 2 F5M -oxo-3H-xanthen-9-yl)benzoic acid FORMUL F5M C24 H13 N1 O7 RESIDUE F5N 32 CONECT O1 1 C2 CONECT C2 3 O1 C3 N13 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 N6 H5 CONECT N6 3 C5 C7 C11 CONECT C7 3 N6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 N6 C10 N12 CONECT N12 2 C4 C11 CONECT N13 3 C2 C14 HN13 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET F5N 32 HETNAM F5N 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide FORMUL F5N C15 H13 N3 O1 RESIDUE F63 27 CONECT O1 2 C4 C8 CONECT N2 2 C3 C7 CONECT C3 3 N2 C4 H3 CONECT C4 3 O1 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 N2 C6 H7 CONECT C8 3 O1 O9 C12 CONECT O9 2 C8 C10 CONECT C10 3 O9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C8 C11 H12 CONECT C13 4 C10 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 4 N14 H15 H15A H15B CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET F63 27 HETNAM F63 N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine FORMUL F63 C11 H12 N2 O2 RESIDUE F68 44 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C15 C13 CONECT C15 4 C12 H15 H15A H15B CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C8 CONECT C8 3 C9 O8 N2 CONECT O8 1 C8 CONECT N2 3 C8 C7 HN2 CONECT C7 3 N2 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET F68 44 HETNAM F68 N-{[(4-methylphenyl)carbonyl]carbamoyl}-beta-D-glucopyr HETNAM 2 F68 anosylamine FORMUL F68 C15 H20 N2 O7 RESIDUE F69 23 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C12 CONECT C7 3 C1 C8 S11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 S11 H10 CONECT S11 2 C7 C10 CONECT C12 4 C6 O13 H12 H12A CONECT O13 2 C12 HO13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HO13 1 O13 END HET F69 23 HETNAM F69 (2-thiophen-2-ylphenyl)methanol FORMUL F69 C11 H10 O1 S1 RESIDUE F6A 39 CONECT N 3 C8 C9 HN CONECT O 1 C8 CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT C2 3 C1 C3 C7 CONECT F2 1 C1 CONECT C3 3 C2 C4 C8 CONECT F3 1 C1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N O C3 CONECT C9 3 N C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C11 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET F6A 39 HETNAM F6A N-biphenyl-3-yl-2-(trifluoromethyl)benzamide FORMUL F6A C20 H14 F3 N1 O1 RESIDUE F6B 34 CONECT C01 3 C02 C06 H01C CONECT C02 3 C01 C03 H02C CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H04C CONECT C05 3 C04 C06 H05C CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09N CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HNP1 HNP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 F21 CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C18 C20 H19C CONECT C20 3 C15 C19 F22 CONECT F21 1 C16 CONECT F22 1 C20 CONECT H01C 1 C01 CONECT H02C 1 C02 CONECT H04C 1 C04 CONECT H05C 1 C05 CONECT H09N 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNP1 1 NP2 CONECT HNP2 1 NP2 CONECT H17C 1 C17 CONECT H18C 1 C18 CONECT H19C 1 C19 END HET F6B 34 HETNAM F6B N-(2,6-DIFLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE FORMUL F6B C14 H12 F2 N2 O3 S1 RESIDUE F6F 32 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 4 O7 F9 F10 F11 CONECT F9 1 C8 CONECT F10 1 C8 CONECT F11 1 C8 CONECT C12 3 C4 N13 O14 CONECT N13 3 C12 C15 H13 CONECT O14 1 C12 CONECT C15 4 N13 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 P18 CONECT P18 4 O17 O19 O20 O21 CONECT O19 2 P18 H19 CONECT O20 1 P18 CONECT O21 2 P18 H21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 O19 CONECT H21 1 O21 END HET F6F 32 HETSYN F6F N-(4'-TRIFLUOROMETHOXYBENZOYL)-2-AMINO-1-ETHYLPHOSPHATE HETSYN 2 F6F , F6 HETNAM F6F 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN HETNAM 2 F6F PHOSPHATE FORMUL F6F C10 H11 F3 N1 O6 P1 RESIDUE F6H 42 CONECT P 4 O6' OP1 OP2 OP3 CONECT N1 3 C2 C6 C2' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 H7 H7A H7B CONECT C1' 4 C2' O5' H1' H1'A CONECT C2' 4 N1 C1' C3' H2' CONECT C3' 4 C2' F3' C4' H3' CONECT F3' 1 C3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' C7' H6' CONECT O6' 2 P C6' CONECT C7' 4 C6' H7' H7'A H7'B CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 END HET F6H 42 HETNAM F6H 3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dio HETNAM 2 F6H xo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glyce HETNAM 3 F6H ro-L-allo-heptitol FORMUL F6H C12 H18 F1 N2 O8 P1 RESIDUE F6P 29 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET F6P 29 HETNAM F6P FRUCTOSE-6-PHOSPHATE FORMUL F6P C6 H13 O9 P1 RESIDUE F6R 29 CONECT C1 4 C2 O1 H1C1 H1C2 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 H1 CONECT O2 1 C2 CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C5 HC CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P HO1 CONECT O2P 2 P HO2 CONECT O3P 1 P CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1 1 O1 CONECT HA 1 O3 CONECT HB 1 O4 CONECT HC 1 O5 CONECT HO1 1 O1P CONECT HO2 1 O2P END HET F6R 29 HETNAM F6R FRUCTOSE -6-PHOSPHATE FORMUL F6R C6 H13 O9 P1 RESIDUE F6Y 40 CONECT O1 1 C1 CONECT C1 3 O1 C2 O2 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C21 H4 CONECT O2 2 C1 C5 CONECT C5 4 O2 C6 C18 C19 CONECT C6 3 C5 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O3 C11 CONECT O3 2 C9 HA CONECT C11 3 C9 C12 H11 CONECT C12 3 C6 C11 O4 CONECT O4 2 C12 C13 CONECT C13 3 O4 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O5 C16 CONECT O5 2 C15 H5 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C5 C13 C17 CONECT C19 3 C2 C5 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C4 C20 C22 CONECT C22 3 C21 O6 O7 CONECT O6 1 C22 CONECT O7 2 C22 H71 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA 1 O3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H5 1 O5 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H71 1 O7 END HET F6Y 40 HETNAM F6Y 3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHE HETNAM 2 F6Y NE]-6-CARBOXYLIC ACID FORMUL F6Y C21 H12 O7 RESIDUE F6Z 40 CONECT O1 1 C1 CONECT C1 3 O1 C2 O2 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C21 C25 CONECT O2 2 C1 C5 CONECT C5 4 O2 C6 C18 C19 CONECT C6 3 C5 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O3 C11 CONECT O3 2 C9 HA CONECT C11 3 C9 C12 H11 CONECT C12 3 C6 C11 O4 CONECT O4 2 C12 C13 CONECT C13 3 O4 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O5 C16 CONECT O5 2 C15 H5 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C5 C13 C17 CONECT C19 3 C2 C5 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C4 C20 H21 CONECT O6 1 C25 CONECT C25 3 C4 O6 O7 CONECT O7 2 C25 H71 CONECT H3 1 C3 CONECT H21 1 C21 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA 1 O3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H5 1 O5 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H71 1 O7 END HET F6Z 40 HETNAM F6Z 3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHE HETNAM 2 F6Z NE]-5-CARBOXYLIC ACID FORMUL F6Z C21 H12 O7 RESIDUE F70 34 CONECT NAB 1 CAC CONECT CAC 2 NAB CAD CONECT CAD 4 CAC OAE H1 H2 CONECT OAE 2 CAD CAF CONECT CAF 3 OAE OAG CAH CONECT OAG 1 CAF CONECT CAH 3 CAF CAK CAI CONECT CAK 3 CAH CAL H3 CONECT CAL 3 CAK CAM H4 CONECT CAI 3 CAH CAJ H5 CONECT CAJ 3 CAI CAM H6 CONECT CAM 3 CAL CAJ CAN CONECT CAN 3 CAM OAO CAX CONECT OAO 2 CAN CAP CONECT CAP 3 OAO CAQ CAU CONECT CAQ 3 CAP CAR H7 CONECT CAR 3 CAQ CAS H8 CONECT CAS 3 CAR CAT H9 CONECT CAT 3 CAS CAU H10 CONECT CAU 3 CAP CAT CAV CONECT CAV 3 CAU OAW CAX CONECT OAW 1 CAV CONECT CAX 3 CAN CAV H11 CONECT H1 1 CAD CONECT H2 1 CAD CONECT H3 1 CAK CONECT H4 1 CAL CONECT H5 1 CAI CONECT H6 1 CAJ CONECT H7 1 CAQ CONECT H8 1 CAR CONECT H9 1 CAS CONECT H10 1 CAT CONECT H11 1 CAX END HET F70 34 HETNAM F70 cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate FORMUL F70 C18 H11 N1 O4 RESIDUE F71 73 CONECT C21 3 O22 C22 N20 CONECT O22 1 C21 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 O27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT O27 2 C26 HO27 CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C1 3 N1 C4 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 C3 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C7 CONECT C3 3 O1 C2 C4 CONECT C4 3 C1 C3 H4 CONECT C5 3 S1 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 N11 C5 O9 O10 CONECT O9 1 S8 CONECT O10 1 S8 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET F71 73 HETNAM F71 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-([(2S)-2-methylbutyl]{ HETNAM 2 F71 [5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino)-1-phe HETNAM 3 F71 nylbutan-2-yl]benzamide FORMUL F71 C29 H33 N3 O6 S2 RESIDUE F72 76 CONECT C21 3 O22 C22 N20 CONECT O22 1 C21 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 O27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT O27 2 C26 HO27 CONECT C11 4 C15 C18 H11 H11A CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C20 H14 H14A CONECT C15 4 C11 C13 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C11 C20 H18 H18A CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C20 4 C14 C18 H20 H20A CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 N11 C5 O9 O10 CONECT O9 1 S8 CONECT O10 1 S8 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET F72 76 HETNAM F72 N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexy HETNAM 2 F72 lmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxyb HETNAM 3 F72 enzamide FORMUL F72 C31 H35 N3 O5 S2 RESIDUE F76 55 CONECT N01 2 C02 C32 CONECT C02 3 N01 C03 C07 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C05 C07 H4 CONECT C07 3 C02 C06 C08 CONECT C08 3 C07 C09 C26 CONECT C09 3 C08 O10 O11 CONECT O10 1 C09 CONECT O11 2 C09 C12 CONECT C12 4 O11 C13 H5 H6 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H7 CONECT C16 3 N15 C17 C25 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 H9 CONECT C19 3 C18 S20 C24 CONECT S20 4 C19 O21 O22 N23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT N23 3 S20 H10 H11 CONECT C24 3 C19 C25 H12 CONECT C25 3 C16 C24 H13 CONECT C26 3 C08 C27 C32 CONECT C27 4 C26 C28 H14 H15 CONECT C28 4 C27 C29 H16 H17 CONECT C29 4 C28 C30 H18 H19 CONECT C30 4 C29 C31 H20 H21 CONECT C31 4 C30 C32 H22 H23 CONECT C32 3 N01 C26 C31 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 N15 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 N23 CONECT H11 1 N23 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C31 CONECT H23 1 C31 END HET F76 55 HETNAM F76 2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrah HETNAM 2 F76 ydro-6H-cyclohepta[b]quinoline-11-carboxylate FORMUL F76 C23 H23 N3 O5 S1 RESIDUE F77 39 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21A H22A CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N13 CONECT C7 3 C6 C8 C10 CONECT C8 3 C3 C7 C9 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C7 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT N13 3 C6 S14 HN13 CONECT S14 4 N13 O15 O16 C17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT C17 3 S14 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 F23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT F23 1 C20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO12 1 O12 CONECT HN13 1 N13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET F77 39 HETSYN F77 3-ETHYL-6-(4-FLUORO-BENZENESULFONYLAMINO)-2-METHYL-BENZ HETSYN 2 F77 OIC ACID HETNAM F77 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBEN HETNAM 2 F77 ZOIC ACID FORMUL F77 C16 H16 F1 N1 O4 S1 RESIDUE F78 78 CONECT C21 3 O22 C22 N20 CONECT O22 1 C21 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 O27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT O27 2 C26 HO27 CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C40 H14 H14A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C40 3 C14 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C3 3 C4 C2 H3 CONECT C7 3 C6 C2 H7 CONECT C2 3 C3 C7 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H1 H1A H1B CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET F78 78 HETNAM F78 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sul HETNAM 2 F78 fonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzami HETNAM 3 F78 de FORMUL F78 C33 H36 N2 O6 S1 RESIDUE F79 45 CONECT C1 3 C2 C6 N16 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT O9 2 C3 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 H121 H122 CONECT C13 3 C2 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 HO15 CONECT N16 3 C1 S17 HN16 CONECT S17 4 N16 C18 O19 O20 CONECT C18 3 S17 C21 C25 CONECT O19 1 S17 CONECT O20 1 S17 CONECT C21 3 C18 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 F26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C18 C24 H25 CONECT F26 1 C23 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT HO15 1 O15 CONECT HN16 1 N16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 END HET F79 45 HETNAM F79 2-(2-AMINOETHOXY)-3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL] HETNAM 2 F79 AMINO}BENZOIC ACID FORMUL F79 C17 H19 F1 N2 O5 S1 RESIDUE F7A 40 CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT N1 3 C8 C9 HN1 CONECT O1 1 C8 CONECT C2 3 C1 C3 C7 CONECT F2 1 C1 CONECT O2 2 C11 C15 CONECT C3 3 C2 C4 C8 CONECT F3 1 C1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N1 O1 C3 CONECT C9 3 N1 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 O2 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 O2 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET F7A 40 HETNAM F7A N-(3-phenoxyphenyl)-2-(trifluoromethyl)benzamide FORMUL F7A C20 H14 F3 N1 O2 RESIDUE F7L 38 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C13 H2 CONECT C3 4 C2 O4 H3 H3A CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 F12 CONECT F12 1 C11 CONECT C13 4 C2 N14 H13 H13A CONECT N14 3 C13 C15 C18 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 N14 C17 H18 H18A CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET F7L 38 HETNAM F7L (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan- HETNAM 2 F7L 2-ol FORMUL F7L C14 H20 F1 N1 O2 RESIDUE F83 40 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12A CONECT C2 4 C1 N1 C10 H2 CONECT N1 3 C2 C3 HN1 CONECT C3 4 N1 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 S1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 4 C2 C9 H101 H102 CONECT S1 4 C6 O2 O3 N2 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N2 3 S1 C11 HN2 CONECT C11 3 N2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CL1 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT CL1 1 C14 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET F83 40 HETSYN F83 3-HYDROXYMETHYL-7-(N-4-CHLOROPHENYLAMINOSULFONYL)-1,2,3 HETSYN 2 F83 ,4-TETRAHYDROISOQUINOLINE HETNAM F83 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRA HETNAM 2 F83 HYDROISOQUINOLINE-7-SULFONAMIDE FORMUL F83 C16 H17 Cl1 N2 O3 S1 RESIDUE F85 53 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 C7 C8 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 N2 O7 CONECT O7 1 C7 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 C12 C16 C17 C18 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT C18 4 C15 H18 H18A H18B CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET F85 53 HETNAM F85 N-[(4-tert-butylbenzoyl)carbamoyl]-beta-D-glucopyranosy HETNAM 2 F85 lamine FORMUL F85 C18 H26 N2 O7 RESIDUE F89 61 CONECT C1 3 O1A N2 C1A CONECT O1A 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 C3M N4 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT N4 2 C3 C4A CONECT C4A 3 N4 C5 C1A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C6A H6 CONECT C6A 3 C6 C7 C1B CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C1B H10 CONECT C1B 3 C6A C10 C1A CONECT C1A 3 C1 C4A C1B CONECT C11 4 C9 N12 H111 H112 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 C CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 C15 N H191 H192 CONECT C 3 C16 O N CONECT O 1 C CONECT N 3 C19 C CA CONECT CA 4 N CT CB HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN2 1 N2 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HA 1 CA CONECT HO2 1 O2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET F89 61 HETSYN F89 FOLATE ANALOG 1843U89 HETNAM F89 S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN- HETNAM 2 F89 9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID FORMUL F89 C27 H24 N4 O6 RESIDUE F8A 45 CONECT F27 1 C24 CONECT C24 4 F27 F25 F26 C19 CONECT F25 1 C24 CONECT F26 1 C24 CONECT C19 3 C24 C20 C18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 C17 CONECT C17 4 C18 N9 H17 H17A CONECT N9 3 C17 C8 C1 CONECT C8 3 N9 C16 C7 CONECT C16 4 C8 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C7 H13 H13A CONECT C7 3 C8 C13 C6 CONECT C1 3 N9 C6 C2 CONECT C6 3 C7 C1 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C10 CONECT C10 3 C2 O12 O11 CONECT O12 2 C10 HO12 CONECT O11 1 C10 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO12 1 O12 END HET F8A 45 HETNAM F8A 9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-car HETNAM 2 F8A bazole-8-carboxylic acid FORMUL F8A C21 H18 F3 N1 O2 RESIDUE F8E 32 CONECT BR 1 C10 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 O4 C5 CONECT O4 1 C3 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 BR C5 C9 CONECT N12 3 C7 C13 HN12 CONECT C13 3 N12 C14 N22 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 3 C16 C19 HN17 CONECT C19 3 C14 N17 N20 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 H21 CONECT N22 2 C13 C21 CONECT HN17 1 N17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN12 1 N12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 C21 END HET F8E 32 HETNAM F8E methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino) HETNAM 2 F8E benzoate FORMUL F8E C14 H11 Br1 N4 O2 RESIDUE F90 21 CONECT C1 3 C2 C7 C12 CONECT C2 4 C1 S3 H2 H2A CONECT S3 2 C2 C4 CONECT C4 3 S3 N5 N6 CONECT N5 2 C4 HN5 CONECT N6 3 C4 HN6 HN6A CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CL10 C11 CONECT CL10 1 C9 CONECT C11 3 C9 C12 H11 CONECT C12 3 C1 C11 H12 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 END HET F90 21 HETNAM F90 4-chlorobenzyl carbamimidothioate FORMUL F90 C8 H9 Cl1 N2 S1 RESIDUE F91 32 CONECT C1 3 O2 C6 C13 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3 H3A CONECT C4 4 C3 O5 H4 H4A CONECT O5 2 C4 C6 CONECT C6 3 C1 O5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C13 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H11 H11A CONECT C12 3 C11 C14 C18 CONECT C13 3 C1 C9 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C12 C17 H18 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 END HET F91 32 HETNAM F91 N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-am HETNAM 2 F91 ine FORMUL F91 C14 H14 N2 O2 RESIDUE F94 29 CONECT CAK 3 CAL CAH H1 CONECT CAL 3 CAK OAS CAM CONECT OAS 2 CAL H2 CONECT CAM 3 CAL CAI H3 CONECT CAI 3 CAM CAJ H4 CONECT CAJ 3 CAI CAH H5 CONECT CAH 3 CAK CAJ CAF CONECT CAF 3 CAH OAA CAE CONECT OAA 2 CAF CAB CONECT CAB 3 OAA CAN CAC CONECT CAN 3 CAB CAO H6 CONECT CAO 3 CAN OAR CAP CONECT OAR 2 CAO H7 CONECT CAP 3 CAO CAQ H8 CONECT CAQ 3 CAP CAC H9 CONECT CAC 3 CAB CAQ CAD CONECT CAD 3 CAC OAG CAE CONECT OAG 1 CAD CONECT CAE 3 CAF CAD H10 CONECT H1 1 CAK CONECT H2 1 OAS CONECT H3 1 CAM CONECT H4 1 CAI CONECT H5 1 CAJ CONECT H6 1 CAN CONECT H7 1 OAR CONECT H8 1 CAP CONECT H9 1 CAQ CONECT H10 1 CAE END HET F94 29 HETSYN F94 7,3-dihydroxyflavone HETNAM F94 7-hydroxy-2-(3-hydroxyphenyl)-4H-chromen-4-one FORMUL F94 C15 H10 O4 RESIDUE F95 25 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 O3 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 O2 CONECT C5 3 C4 C6 H1 CONECT C6 3 C1 C5 H2 CONECT O1 2 C3 H3 CONECT O2 2 C4 H4 CONECT O3 2 C2 C7 CONECT C7 3 O3 C8 O4 CONECT C8 3 C7 C9 H5 CONECT C9 3 C1 C8 C10 CONECT O4 1 C7 CONECT C10 4 C9 C11 H6 H7 CONECT C11 3 C10 O5 O6 CONECT O5 2 C11 H8 CONECT O6 1 C11 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 O1 CONECT H4 1 O2 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 O5 END HET F95 25 HETNAM F95 (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid FORMUL F95 C11 H8 O6 RESIDUE F98 24 CONECT C1 3 N1 O1 C11 CONECT N1 3 C1 C2 O2 CONECT O1 1 C1 CONECT C2 4 N1 C3 H2 H2A CONECT O2 2 N1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 PA1 H4 H4A CONECT C11 4 C1 H11 H11A H11B CONECT PA1 4 C4 OP1 OP2 OP3 CONECT OP1 2 PA1 HOP1 CONECT OP2 1 PA1 CONECT OP3 2 PA1 HOP3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 END HET F98 24 HETNAM F98 3-[ethanoyl(hydroxy)amino]propylphosphonic acid FORMUL F98 C5 H12 N1 O5 P1 RESIDUE F9A 40 CONECT O 1 C8 CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT N1 3 C8 C9 HN1 CONECT C2 3 C1 C3 C7 CONECT F2 1 C1 CONECT N2 3 C15 C16 C17 CONECT C3 3 C2 C4 C8 CONECT F3 1 C1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 O N1 C3 CONECT C9 3 N1 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 N2 C11 H15 H15A CONECT C16 4 N2 H16 H16A H16B CONECT C17 4 N2 H17 H17A H17B CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET F9A 40 HETNAM F9A N-{3-[(dimethylamino)methyl]phenyl}-2-(trifluoromethyl) HETNAM 2 F9A benzamide FORMUL F9A C17 H17 F3 N2 O1 RESIDUE F9F 33 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 4 O7 F9F F10 F11 CONECT F9F 1 C8 CONECT F10 1 C8 CONECT F11 1 C8 CONECT S12 4 C4 N13 O21 O22 CONECT N13 3 S12 C14 H13 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 P17 CONECT P17 4 O16 O18 O19 O20 CONECT O18 2 P17 H18 CONECT O19 1 P17 CONECT O20 2 P17 H20 CONECT O21 1 S12 CONECT O22 1 S12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 O18 CONECT H20 1 O20 END HET F9F 33 HETSYN F9F N-(4'-TRIFLUOROMETHOXYBENZENESULFONYL)-2-AMINO-1-ETHYLP HETSYN 2 F9F HOSPHATE, F9 HETNAM F9F 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DI HETNAM 2 F9F HYDROGEN PHOSPHATE FORMUL F9F C9 H11 F3 N1 O7 P1 S1 RESIDUE F9J 50 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 N3 CONECT N1 3 C4 N2 H1 CONECT N2 2 C2 N1 CONECT N3 3 C4 C5 HA CONECT C5 3 N3 N4 N5 CONECT N4 2 C5 C6 CONECT C6 3 N4 C7 N8 CONECT C7 3 C6 C8 F2 CONECT C8 3 C7 N5 O1 CONECT N5 2 C5 C8 CONECT O1 2 C8 C9 CONECT C9 4 O1 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C9 N6 N7 CONECT N6 2 C11 C12 CONECT C12 3 N6 C13 H12 CONECT C13 3 C12 C14 F1 CONECT C14 3 C13 N7 H14 CONECT N7 2 C11 C14 CONECT F1 1 C13 CONECT F2 1 C7 CONECT N8 3 C6 C15 C18 CONECT C15 4 N8 C16 H151 H152 CONECT C16 4 C15 O2 H161 H162 CONECT O2 2 C16 C17 CONECT C17 4 O2 C18 H171 H172 CONECT C18 4 N8 C17 H181 H182 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 C3 CONECT H1 1 N1 CONECT HA 1 N3 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 END HET F9J 50 HETNAM F9J 5-FLUORO-4-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHOXY]-N-(5 HETNAM 2 F9J -METHYL-1H-PYRAZOL-3-YL)-6-MORPHOLINO-PYRIMIDIN-2-AMINE FORMUL F9J C18 H20 F2 N8 O2 RESIDUE F9K 112 CONECT F1 1 C2 CONECT C2 3 F1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C4 N9 H81C H82C CONECT N9 3 C8 C10 C11 CONECT C10 4 C3 N9 H101 H102 CONECT C11 3 N9 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 C14 CONECT C14 4 O13 C15 C18 H14 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 C15 C17 C45 CONECT C17 4 N16 C18 C19 H17 CONECT C18 4 C14 C17 H181 H182 CONECT C19 3 C17 N20 O61 CONECT N20 3 C19 C21 H20 CONECT C21 4 N20 C22 C23 C26 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C21 C22 H231 H232 CONECT C24 3 C22 C25 H24 CONECT C25 3 C24 H251 H252 CONECT C26 3 C21 N27 O60 CONECT N27 3 C26 S28 H27 CONECT S28 4 N27 C29 O58 O59 CONECT C29 3 S28 C30 C34 CONECT C30 3 C29 C31 N36 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 F35 CONECT C34 3 C29 C33 H34 CONECT F35 1 C33 CONECT N36 3 C30 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 N47 H44 CONECT C45 3 N16 C44 O46 CONECT O46 1 C45 CONECT N47 3 C44 C48 H47 CONECT C48 3 N47 O49 C50 CONECT O49 1 C48 CONECT C50 4 C48 C51 C55 H50 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 N54 H531 H532 CONECT N54 3 C53 C55 C57 CONECT C55 3 C50 N54 O56 CONECT O56 1 C55 CONECT C57 4 N54 H571 H572 H573 CONECT O58 1 S28 CONECT O59 1 S28 CONECT O60 1 C26 CONECT O61 1 C19 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H5 1 C5 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H17 1 C17 CONECT H20 1 N20 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 N27 CONECT H34 1 C34 CONECT H31 1 C31 CONECT H36 1 N36 CONECT H32 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 C44 CONECT H47 1 N47 CONECT H50 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 END HET F9K 112 HETNAM F9K (1'R,2R,2'S,6S,24AS)-17-FLUORO-6-(1-METHYL-2-OXOPIPERID HETNAM 2 F9K INE-3-CARBOXAMIDO)-19,19-DIOXIDO-5,21,24-TRIOXO-2'-VINY HETNAM 3 F9K L-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-OCTADE HETNAM 4 F9K CAHYDROSPIRO[BENZO[S]PYRROLO[2,1-G][1,2,5,8,18]THIATETR HETNAM 5 F9K AAZACYCLOICOSINE-22,1'-CYCLOPRO-2-CARBOXYLATEPAN]-2-YL HETNAM 6 F9K 4-FLUOROISOINDOLINE FORMUL F9K C42 H51 F2 N7 O9 S1 RESIDUE F9V 24 CONECT CAJ 3 OAP CAK OAM CONECT OAP 1 CAJ CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM CAU HAL CONECT CAM 3 CAL OAO OAN CONECT OAO 2 CAM HAO CONECT OAN 1 CAM CONECT CAU 3 CAL CAT CAV CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAQ 3 CAR CAV HAQ CONECT CAV 3 CAU CAQ HAV CONECT OAM 2 CAJ HOM CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HOM 1 OAM CONECT HAL 1 CAL CONECT HAO 1 OAO CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAQ 1 CAQ END HET F9V 24 HETNAM F9V (2S)-2-phenylbutanedioic acid FORMUL F9V C10 H10 O4 RESIDUE FA 51 CONECT C2 3 N1 NA2 N3 CONECT C4 3 C4A N3 O4 CONECT C4A 3 C4 C8A N5 CONECT C6 3 C7 C9 N5 CONECT C7 3 C6 N8 H7 CONECT C8A 3 C4A N1 N8 CONECT C9 4 C6 N10 H91 H92 CONECT C14 3 C13 C15 N10 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C16 C CONECT C16 3 C11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C 3 C11 NP1 O CONECT CA1 4 CT1 CB1 NP1 HA1 CONECT CT1 3 CA1 O21 O11 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 OE2 CONECT N1 3 C2 C8A HN1 CONECT NA2 3 C2 HA21 HA22 CONECT N3 2 C2 C4 CONECT O4 1 C4 CONECT N5 2 C4A C6 CONECT N8 2 C7 C8A CONECT N10 3 C9 C14 H10 CONECT NP1 3 C CA1 HNP CONECT O 1 C CONECT O21 2 CT1 H21 CONECT O11 1 CT1 CONECT OE1 2 CD1 HOE1 CONECT OE2 1 CD1 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN1 1 N1 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT H10 1 N10 CONECT HNP 1 NP1 CONECT H21 1 O21 CONECT HOE1 1 OE1 END HET FA 51 HETNAM FA FOLIC ACID FORMUL FA C19 H19 N7 O6 RESIDUE FA0 17 CONECT OAA 1 CAB CONECT CAB 3 OAA OAC CAD CONECT OAC 2 CAB H1 CONECT CAD 3 CAB CAE CAJ CONECT CAE 3 CAD CAF H2 CONECT CAF 3 CAE CAG H3 CONECT CAG 3 CAF FAH CAI CONECT FAH 1 CAG CONECT CAI 3 CAG CAJ H4 CONECT CAJ 3 CAD CAI NAK CONECT NAK 3 CAJ H5 H6 CONECT H1 1 OAC CONECT H2 1 CAE CONECT H3 1 CAF CONECT H4 1 CAI CONECT H5 1 NAK CONECT H6 1 NAK END HET FA0 17 HETNAM FA0 2-amino-4-fluorobenzoic acid FORMUL FA0 C7 H6 F1 N1 O2 RESIDUE FA1 22 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C 3 O1 O2 C1 CONECT O1 2 C H1 CONECT O30 2 C1 H30 CONECT O2 1 C CONECT C1 4 C2 C6 C O30 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 O1 CONECT H30 1 O30 END HET FA1 22 HETNAM FA1 2,3 -ANHYDRO-QUINIC ACID FORMUL FA1 C7 H10 O5 RESIDUE FA2 33 CONECT P 4 OP1 OP2 O3' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O3' 2 P C3' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H6A H6B CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' O2' H2' CONECT C4' 4 O4' C3' H4'1 H4'2 CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 O3' C2' C4' H3' CONECT O2' 2 C2' HO2' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H2 1 C2 CONECT H6A 1 N6 CONECT H6B 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO2' 1 O2' CONECT HOP3 1 OP3 END HET FA2 33 HETNAM FA2 5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXYTETRAHYDROFURAN-3-YL HETNAM 2 FA2 DIHYDROGEN PHOSPHATE FORMUL FA2 C9 H12 N5 O6 P1 RESIDUE FA3 22 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT F1 1 C5 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 3 F1 C4 C6 CONECT C6 3 C5 C1 H6 CONECT C 3 O1 O2 C1 CONECT O1 2 C H1 CONECT O30 2 C1 H30 CONECT O2 1 C CONECT C1 4 C2 C6 C O30 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H6 1 C6 CONECT H1 1 O1 CONECT H30 1 O30 END HET FA3 22 HETNAM FA3 2-ANHYDRO-3-FLUORO-QUINIC ACID FORMUL FA3 C7 H9 F1 O5 RESIDUE FA4 75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C27 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 N17 O19 CONECT N17 3 C16 C18 H17 CONECT C18 4 N17 C20 C21 H18 CONECT O19 1 C16 CONECT C20 4 C18 C23 H201 H202 CONECT C21 3 C18 N22 O33 CONECT N22 3 C21 O32 H22 CONECT C23 4 C20 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 H261 H262 CONECT C27 4 C4 N28 H271 H272 CONECT N28 3 C27 C29 H28 CONECT C29 3 N28 N30 N31 CONECT N30 3 C29 H301 H302 CONECT N31 2 C29 H31 CONECT O32 2 N22 H32 CONECT O33 1 C21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 N28 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H31 1 N31 CONECT H32 1 O32 END HET FA4 75 HETSYN FA4 (2-(9-((R)-1-(HYDROXYCARBAMOYL)-5-AMINOPENTYLCARBAMOYL) HETSYN 2 FA4 NONYL)BENZYL)GUANIDINE, GUANIDINOMETHYLBENZIL D-LYSINE HETSYN 3 FA4 HYDROXAMATE HETNAM FA4 SM-25453 FORMUL FA4 C24 H42 N6 O3 RESIDUE FA5 57 CONECT C 3 O CA OP3 CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 C P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET FA5 57 HETNAM FA5 ADENOSINE-5'-[PHENYLALANINYL-PHOSPHATE] FORMUL FA5 C19 H23 N6 O8 P1 RESIDUE FA6 25 CONECT O2 1 C7 CONECT C7 3 O2 O1 C1 CONECT O1 2 C7 H1 CONECT C1 4 C7 O3 C2 C6 CONECT O3 2 C1 H3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N1 C4 CONECT N1 2 C3 O6 CONECT O6 2 N1 H6 CONECT C4 4 C3 O4 C5 H4C CONECT O4 2 C4 H4 CONECT C5 4 C4 O5 C6 H5C CONECT O5 2 C5 H5 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT H1 1 O1 CONECT H3 1 O3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6 1 O6 CONECT H4C 1 C4 CONECT H4 1 O4 CONECT H5C 1 C5 CONECT H5 1 O5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET FA6 25 HETNAM FA6 3-HYDROXYIMINO QUINIC ACID FORMUL FA6 C7 H11 N1 O6 RESIDUE FA7 25 CONECT C1 3 O C2 OXT CONECT O 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT OXT 2 C1 HXT CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HXT 1 OXT END HET FA7 25 HETNAM FA7 (2Z,4E)-7-methylocta-2,4-dienoic acid FORMUL FA7 C9 H14 O2 RESIDUE FA8 88 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B1 H5B2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HA CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HB CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 4 C4 N5 C10 H4X CONECT N5 3 C4X C5X H5 CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HC CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HD CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HE CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O3P O2P CONECT O1P 1 P CONECT O3P 2 PA P CONECT O2P 2 P HOP2 CONECT H1A 1 O1A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H1B 1 C1B CONECT HA 1 O3B CONECT H2B 1 C2B CONECT HB 1 O2B CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H3 1 N3 CONECT H4X 1 C4X CONECT H5 1 N5 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HC 1 O2' CONECT H3' 1 C3' CONECT HD 1 O3' CONECT H4' 1 C4' CONECT HE 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P END HET FA8 88 HETNAM FA8 [[(2R,3S,4S)-5-[(4AS)-7,8-DIMETHYL-2,4-DIOXO-4A,5-DIHYD HETNAM 2 FA8 ROBENZO[G]PTERIDIN-10-YL]-2,3,4-TRIHYDROXY-PENTOXY]-HYD HETNAM 3 FA8 ROXY-PHOSPHORYL] [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3 HETNAM 4 FA8 ,4-DIHYDROXY-OXOLAN-2-YL]METHYL HYDROGEN PHOSPHATE FORMUL FA8 C27 H35 N9 O15 P2 RESIDUE FA9 106 CONECT O4 1 C4 CONECT O2 1 C2 CONECT C4 3 O4 N3 C4A CONECT N3 3 C4 C2 H1 CONECT C2 3 O2 N3 N1 CONECT N1 3 C2 C10 H2 CONECT C10 4 N1 C4A N10 H3 CONECT C4A 4 C4 C10 C3B N5 CONECT C3B 4 C4A CB1 C2B H4 CONECT CB1 3 C3B CB2 CB6 CONECT CB2 3 CB1 CB3 H5 CONECT CB3 3 CB2 CB4 H6 CONECT CB4 3 CB3 CB5 H7 CONECT CB5 3 CB4 CB6 H8 CONECT CB6 3 CB1 CB5 H9 CONECT C2B 4 C3B C1B H10 H11 CONECT C1B 3 C2B O1B N5 CONECT O1B 1 C1B CONECT N5 3 C4A C1B C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H12 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H13 H14 H15 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H16 H17 H18 CONECT C9 3 C8 C9A H19 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C10 C9A C1' CONECT C1' 4 N10 C2' H20 H21 CONECT C2' 4 C1' O2' C3' H22 CONECT O2' 2 C2' H23 CONECT C3' 4 C2' O3' C4' H24 CONECT O3' 2 C3' H25 CONECT C4' 4 C3' O4' C5' H26 CONECT O4' 2 C4' H27 CONECT C5' 4 C4' O5' H28 H29 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H30 CONECT O3P 2 P PA CONECT PA 4 O3P O1A O2A OA5 CONECT O1A 1 PA CONECT O2A 2 PA H31 CONECT OA5 2 PA CA5 CONECT CA5 4 OA5 CA4 H32 H33 CONECT CA4 4 CA5 OA4 CA3 H34 CONECT OA4 2 CA4 CA1 CONECT CA3 4 CA4 OA3 CA2 H35 CONECT OA3 2 CA3 H36 CONECT CA2 4 CA3 OA2 CA1 H37 CONECT OA2 2 CA2 H38 CONECT CA1 4 OA4 CA2 N9A H39 CONECT N9A 3 CA1 C8A C4C CONECT C8A 3 N9A N7A H40 CONECT N7A 2 C8A C5C CONECT C5C 3 N7A C4C C6A CONECT C4C 3 N9A C5C N3A CONECT N3A 2 C4C C2A CONECT C2A 3 N3A N1A H41 CONECT N1A 2 C2A C6A CONECT C6A 3 C5C N1A N6A CONECT N6A 3 C6A H42 H43 CONECT H1 1 N3 CONECT H2 1 N1 CONECT H3 1 C10 CONECT H4 1 C3B CONECT H5 1 CB2 CONECT H6 1 CB3 CONECT H7 1 CB4 CONECT H8 1 CB5 CONECT H9 1 CB6 CONECT H10 1 C2B CONECT H11 1 C2B CONECT H12 1 C6 CONECT H13 1 C7M CONECT H14 1 C7M CONECT H15 1 C7M CONECT H16 1 C8M CONECT H17 1 C8M CONECT H18 1 C8M CONECT H19 1 C9 CONECT H20 1 C1' CONECT H21 1 C1' CONECT H22 1 C2' CONECT H23 1 O2' CONECT H24 1 C3' CONECT H25 1 O3' CONECT H26 1 C4' CONECT H27 1 O4' CONECT H28 1 C5' CONECT H29 1 C5' CONECT H31 1 O2A CONECT H32 1 CA5 CONECT H33 1 CA5 CONECT H34 1 CA4 CONECT H35 1 CA3 CONECT H36 1 OA3 CONECT H37 1 CA2 CONECT H38 1 OA2 CONECT H39 1 CA1 CONECT H40 1 C8A CONECT H41 1 C2A CONECT H42 1 N6A CONECT H43 1 N6A CONECT H30 1 O2P END HET FA9 106 HETNAM FA9 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 FA9 etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(3R,3aS,7aR)-1 HETNAM 3 FA9 0,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahy HETNAM 4 FA9 dro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-t HETNAM 5 FA9 rihydroxypentyl dihydrogen diphosphate FORMUL FA9 C36 H43 N9 O16 P2 RESIDUE FAA 100 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 3 C4X C5X C7P CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 PA P CONECT C7P 4 N5 C1P H7P1 H7P2 CONECT C1P 3 C7P C2P C6P CONECT C2P 3 C1P C3P H2P CONECT C3P 3 C2P C4P H3P CONECT C4P 3 C3P O4P C5P CONECT O4P 2 C4P HOP4 CONECT C5P 3 C4P C6P H5P CONECT C6P 3 C1P C5P H6P CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H7P1 1 C7P CONECT H7P2 1 C7P CONECT H2P 1 C2P CONECT H3P 1 C3P CONECT HOP4 1 O4P CONECT H5P 1 C5P CONECT H6P 1 C6P END HET FAA 100 HETNAM FAA N5-(4-HYDROXYBENZYL)FLAVIN-ADENINE DINUCLEOTIDE FORMUL FAA C34 H39 N9 O16 P2 RESIDUE FAB 97 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 3 C4X C5X C2' CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2D H1'1 H1'2 CONECT C2D 4 C1' O2' C3D H2' CONECT O2' 2 C2D HO2' CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3' CONECT C4D 4 C3D O4' C5D H4' CONECT O4' 2 C4D HO4' CONECT C5D 4 C4D O5' H5'1 H5'2 CONECT O5' 2 C5D P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 PA P CONECT C2' 3 N5 O3' C3' CONECT O3' 1 C2' CONECT C3' 4 C2' C4' C5' H3' CONECT C4' 4 C3' H4'1 H4'2 H4'3 CONECT C5' 4 C3' H51X H52X H5'3 CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2D CONECT HO2' 1 O2' CONECT H3D 1 C3D CONECT HO3' 1 O3D CONECT H4' 1 C4D CONECT HO4' 1 O4' CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT H51X 1 C5' CONECT H52X 1 C5' CONECT H5'3 1 C5' END HET FAB 97 HETNAM FAB FLAVIN-ADENINE DINUCLEOTIDE-N5-ISOBUTYL KETONE FORMUL FAB C31 H39 N9 O16 P2 RESIDUE FAC 13 CONECT C 4 O1 O2 C1 C2 CONECT O1 2 C H1 CONECT O2 2 C H2 CONECT C1 4 C F1 F2 F3 CONECT C2 4 C F4 F5 F6 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT F4 1 C2 CONECT F5 1 C2 CONECT F6 1 C2 CONECT H1 1 O1 CONECT H2 1 O2 END HET FAC 13 HETSYN FAC HEXAFLUOROACETONE HYDRATE HETNAM FAC 1,1,1,3,3,3-HEXAFLUOROPROPANEDIOL FORMUL FAC C3 H2 F6 O2 RESIDUE FAD 86 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 2 C4X C5X CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 PA P CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P END HET FAD 86 HETNAM FAD FLAVIN-ADENINE DINUCLEOTIDE FORMUL FAD C27 H33 N9 O15 P2 RESIDUE FAE 87 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 3 C8A C5A H7A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3P 2 PA P CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 2 C4X C5X CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O3P O5' O1P O2P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H7A 1 N7A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P END HET FAE 87 HETNAM FAE FLAVIN-N7 PROTONATED-ADENINE DINUCLEOTIDE FORMUL FAE C27 H34 N9 O15 P2 1+ RESIDUE FAF 46 CONECT CX 3 OX CAX NL CONECT OX 1 CX CONECT CAX 4 CX HAX1 HAX2 HAX3 CONECT NL 3 CX CAL HL CONECT CAL 4 NL CBL C HAL CONECT CBL 4 CAL CGL HBL1 HBL2 CONECT CGL 4 CBL CDL CDM HGL CONECT CDL 4 CGL HDL1 HDL2 HDL3 CONECT CDM 4 CGL HDM1 HDM2 HDM3 CONECT C 3 CAL O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CW HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CW 3 CA OW HW CONECT OW 1 CW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HL 1 NL CONECT HAL 1 CAL CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HGL 1 CGL CONECT HDL1 1 CDL CONECT HDL2 1 CDL CONECT HDL3 1 CDL CONECT HDM1 1 CDM CONECT HDM2 1 CDM CONECT HDM3 1 CDM CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HW 1 CW END HET FAF 46 HETNAM FAF 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENY HETNAM 2 FAF L-ETHYL)-AMIDE FORMUL FAF C17 H24 N2 O3 RESIDUE FAG 76 CONECT C3A 3 C3 C4A CBA CONECT C3 4 C3A C2A H31 H32 CONECT C2A 4 C3 C1 H2A1 H2A2 CONECT C1 3 C2A O1 CBA CONECT O1 1 C1 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 HN9 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 C8A CONECT C8 3 N7 O8 H8 CONECT O8 1 C8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C8A 4 N7 C9 O7 H8A CONECT C9 4 C8A O9 C9A H9 CONECT O9 2 C9 HO9 CONECT C9A 4 C9 C9B C6A H9A CONECT C9B 3 C9A C5M CAA CONECT O7 2 C8A C6A CONECT C6A 4 C9A O7 O6A H6A CONECT O6A 2 C6A C5M CONECT C5M 3 C9B O6A C5B CONECT C5B 3 C5M C4B H5B CONECT C4B 3 C5B O4 C4A CONECT O4 2 C4B CM CONECT CM 4 O4 HM1 HM2 HM3 CONECT C4A 3 C3A C4B CAA CONECT CAA 3 C9B C4A O10 CONECT O10 2 CAA C11 CONECT C11 3 O10 O11 CBA CONECT O11 1 C11 CONECT CBA 3 C3A C1 C11 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN9 1 N9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8A 1 C8A CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H9A 1 C9A CONECT H6A 1 C6A CONECT H5B 1 C5B CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT O3P 2 P HOP3 CONECT HOP3 1 O3P END HET FAG 76 HETNAM FAG [1',2'-DIDEOXY[2-AMINO-5-([9-HYDROXY-AFLATOXINB2-8-YL]- HETNAM 2 FAG FORMYL-AMINO)-6-OXO-1,6-IHYDRO-PYRIMIDIN-4-YLAMINO]-RIB HETNAM 3 FAG OFURANOSE]-5-MONOPHOSPHATE GROUP FORMUL FAG C27 H28 N5 O15 P1 RESIDUE FAH 8 CONECT C 3 O CH3 OXT CONECT F 1 CH3 CONECT O 1 C CONECT CH3 4 C F HH3 HH3A CONECT OXT 2 C HOXT CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HOXT 1 OXT END HET FAH 8 HETNAM FAH fluoroacetic acid FORMUL FAH C2 H3 F1 O2 RESIDUE FAI 39 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP1 OP3 O3 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT O3 2 P C4 CONECT C4 4 O3 C H41 H42 CONECT C 4 C4 O C3 H CONECT O 2 C C1 CONECT C3 4 C O3' C2 H3 CONECT O3' 2 C3 HO3' CONECT C2 4 C3 O2' C1 H2 CONECT O2' 2 C2 HO2' CONECT C1 4 O C2 N H1 CONECT N 3 C1 C5 C7A CONECT C5 3 N N1 H5 CONECT N1 2 C5 C3A CONECT C3A 3 N1 C6 C7A CONECT C6 3 C3A O5 N2 CONECT O5 1 C6 CONECT N2 3 C6 HN21 HN22 CONECT C7A 3 N C3A N3 CONECT N3 3 C7A C8 HN3 CONECT C8 3 N3 O6 H8 CONECT O6 1 C8 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H 1 C CONECT H3 1 C3 CONECT HO3' 1 O3' CONECT H2 1 C2 CONECT HO2' 1 O2' CONECT H1 1 C1 CONECT H5 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H8 1 C8 END HET FAI 39 HETNAM FAI 5-(formylamino)-1-(5-O-phosphono-beta-D-ribofuranosyl)- HETNAM 2 FAI 1H-imidazole-4-carboxamide FORMUL FAI C10 H15 N4 O9 P1 RESIDUE FAJ 106 CONECT O1 1 C1 CONECT O2 1 C2 CONECT C1 3 O1 N1 C4 CONECT N1 3 C1 C2 H1 CONECT C2 3 O2 N1 N2 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 N4 CONECT C4 4 C1 C3 C5 N3 CONECT C5 4 C4 C6 C12 H4 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 H7 CONECT C10 3 C9 C11 H8 CONECT C11 3 C6 C10 H9 CONECT C12 4 C5 C13 H10 H11 CONECT C13 4 C12 O3 N3 H12 CONECT O3 2 C13 H13 CONECT N3 3 C4 C13 C14 CONECT C14 3 N3 C15 C21 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 C18 CONECT C17 4 C16 H15 H16 H17 CONECT C18 3 C16 C19 C20 CONECT C19 4 C18 H18 H19 H20 CONECT C20 3 C18 C21 H21 CONECT C21 3 C14 C20 N4 CONECT N4 3 C3 C21 C22 CONECT C22 4 N4 C23 H22 H23 CONECT C23 4 C22 O4 C24 H24 CONECT O4 2 C23 H25 CONECT C24 4 C23 O5 C25 H26 CONECT O5 2 C24 H27 CONECT C25 4 C24 O6 C26 H28 CONECT O6 2 C25 H29 CONECT C26 4 C25 O7 H30 H31 CONECT O7 2 C26 P1 CONECT P1 4 O7 O8 O9 O10 CONECT O8 1 P1 CONECT O9 2 P1 H32 CONECT O10 2 P1 P2 CONECT P2 4 O10 O11 O12 O13 CONECT O11 2 P2 H33 CONECT O12 1 P2 CONECT O13 2 P2 C27 CONECT C27 4 O13 C28 H34 H35 CONECT C28 4 C27 O14 C29 H36 CONECT O14 2 C28 C31 CONECT C29 4 C28 O15 C30 H37 CONECT O15 2 C29 H38 CONECT C30 4 C29 O16 C31 H39 CONECT O16 2 C30 H40 CONECT C31 4 O14 C30 N5 H41 CONECT N5 3 C31 C32 C34 CONECT C32 3 N5 N6 H42 CONECT N6 2 C32 C33 CONECT C33 3 N6 C34 C36 CONECT C34 3 N5 C33 N7 CONECT N7 2 C34 C35 CONECT C35 3 N7 N8 H43 CONECT N8 2 C35 C36 CONECT C36 3 C33 N8 N9 CONECT N9 3 C36 H44 H45 CONECT H1 1 N1 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 O3 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C20 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 O4 CONECT H26 1 C24 CONECT H27 1 O5 CONECT H28 1 C25 CONECT H29 1 O6 CONECT H30 1 C26 CONECT H31 1 C26 CONECT H32 1 O9 CONECT H33 1 O11 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C28 CONECT H37 1 C29 CONECT H38 1 O15 CONECT H39 1 C30 CONECT H40 1 O16 CONECT H41 1 C31 CONECT H42 1 C32 CONECT H43 1 C35 CONECT H44 1 N9 CONECT H45 1 N9 END HET FAJ 106 HETSYN FAJ FAD-PCPA Adduct HETNAM FAJ FAD-trans-2-Phenylcyclopropylamine Adduct FORMUL FAJ C36 H43 N9 O16 P2 RESIDUE FAK 29 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H6 H3 CONECT CG 4 CB CD H7 H5 CONECT CD 4 CG CE H8 H11 CONECT CE 4 CD NZ H9 H12 CONECT NZ 3 CE CH H10 CONECT CH 3 NZ OH CT CONECT OH 1 CH CONECT CT 4 CH FI1 FI2 FI3 CONECT FI1 1 CT CONECT FI2 1 CT CONECT FI3 1 CT CONECT OXT 2 C H13 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CD CONECT H9 1 CE CONECT H10 1 NZ CONECT H3 1 CB CONECT H5 1 CG CONECT H11 1 CD CONECT H12 1 CE CONECT H13 1 OXT END HET FAK 29 HETNAM FAK N~6~-(trifluoroacetyl)-L-lysine FORMUL FAK C8 H13 F3 N2 O3 RESIDUE FAL 53 CONECT C22 4 O21 C23 H221 H222 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 N5 N14 CONECT C4 3 C3 N5 N7 CONECT C3 3 C2 C4 H3 CONECT N5 2 C6 C4 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 CL29 CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 CL30 CONECT C17 3 C16 C18 H17 CONECT C16 3 C17 C15 H16 CONECT C13 3 C8 C12 H13 CONECT C15 3 C16 C20 N14 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C22 C18 CONECT N7 3 C4 C8 H7 CONECT N14 3 C6 C15 H14 CONECT CL29 1 C9 CONECT CL30 1 C12 CONECT C23 4 C22 C24 O28 H23 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H261 H262 H263 CONECT C27 4 N25 H271 H272 H273 CONECT O28 2 C23 H28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H7 1 N7 CONECT H14 1 N14 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 O28 END HET FAL 53 HETNAM FAL (2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL HETNAM 2 FAL }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL FAL C21 H23 Cl2 N5 O2 RESIDUE FAM 90 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1 H21 H22 CONECT C1 4 C2P F1 C2 H1 CONECT F1 1 C1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 HN21 HN22 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H1 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET FAM 90 HETNAM FAM ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHIA COENZYME A COMPLE HETNAM 2 FAM X FORMUL FAM C23 H38 F1 N8 O17 P3 RESIDUE FAN 16 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 O1 H7 CONECT N1 3 C3 C7 HN1 CONECT O1 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 END HET FAN 16 HETNAM FAN FORMANILIDE FORMUL FAN C7 H7 N1 O1 RESIDUE FAO 90 CONECT PA 4 O1A O2A O5A' O3P CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O5A' 2 PA C5A' CONECT C5A' 4 O5A' C4A' HC1' HC2' CONECT C4A' 4 C5A' O4A' C3A' HC' CONECT O4A' 2 C4A' C1A' CONECT C3A' 4 C4A' O3A' C2A' HCA CONECT O3A' 2 C3A' HO' CONECT C2A' 4 C3A' O2A' C1A' HCC CONECT O2A' 2 C2A' HOA CONECT C1A' 4 O4A' C2A' N9A HCB CONECT N9A 3 C1A' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A HA CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 3 C2 C10 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4N CONECT O4 1 C4 CONECT C4N 4 C4 N5 C10 H4N CONECT N5 3 C4N C5N H5 CONECT C5N 3 N5 C6 C9N CONECT C6 3 C5N C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C8 C9N H9 CONECT C9N 3 C5N C9 N10 CONECT N10 3 C9N C10 C1' CONECT C10 4 N1 C4N N10 H10 CONECT C1' 4 N10 C2' H11' H12' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HB CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HC CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HD CONECT C5' 4 C4' O5' H51' H52' CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 PA P CONECT H2A 1 O2A CONECT HC1' 1 C5A' CONECT HC2' 1 C5A' CONECT HC' 1 C4A' CONECT HCA 1 C3A' CONECT HCB 1 C1A' CONECT HO' 1 O3A' CONECT HCC 1 C2A' CONECT HOA 1 O2A' CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT HA 1 C2A CONECT H1 1 N1 CONECT H10 1 C10 CONECT H3 1 N3 CONECT H4N 1 C4N CONECT H5 1 N5 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H9 1 C9 CONECT H11' 1 C1' CONECT H12' 1 C1' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H3' 1 C3' CONECT HC 1 O3' CONECT H4' 1 C4' CONECT HD 1 O4' CONECT H51' 1 C5' CONECT H52' 1 C5' CONECT H1P 1 O1P END HET FAO 90 HETNAM FAO [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 FAO etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(4aS,10aR)-7,8 HETNAM 3 FAO -dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pte HETNAM 4 FAO ridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diph HETNAM 5 FAO osphate FORMUL FAO C27 H37 N9 O15 P2 RESIDUE FAP 53 CONECT C22 3 C17 C21 H22 CONECT C1 3 N2 N6 H1L CONECT C5 3 C4 N6 N16 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 N7 CONECT C17 3 C22 C18 N16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 O23 CONECT N2 2 C1 C3 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 H7 CONECT N16 3 C5 C17 H16 CONECT C21 3 C22 C20 H21 CONECT O23 2 C20 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 F14 CONECT C8 3 N7 C9 C13 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 F15 CONECT F14 1 C9 CONECT F15 1 C13 CONECT C25 4 C24 C26 O30 H25 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 C29 CONECT C28 4 N27 H281 H282 H283 CONECT C29 4 N27 H291 H292 H293 CONECT O30 2 C25 H30 CONECT H22 1 C22 CONECT H1L 1 C1 CONECT H4 1 C4 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H7 1 N7 CONECT H16 1 N16 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 O30 END HET FAP 53 HETNAM FAP (2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL HETNAM 2 FAP }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL FAP C21 H23 F2 N5 O2 RESIDUE FAQ 99 CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5D CONECT C1B 3 S1P C2B O57 CONECT C1D 4 C2D O4D N9A H1D CONECT S1P 2 C1B C2P CONECT C2A 3 N1A N3A H2A CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B C3B H2B H2BA CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 3 C2B C4B C6B CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A HO4A CONECT C4B 3 C3B C5B H4B CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT N4P 3 C3P C5P HN4P CONECT O57 1 C1B CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5B 3 C4B C8B H5B CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 P1A C5D CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6B 3 C3B C7B H6B CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 2 P3D HO7A CONECT C7B 3 C6B C8B H7B CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 1 P3D CONECT C8B 3 C5B C7B H8B CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1D C4A C8A CONECT O9A 2 P3D HO9A CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT H1D 1 C1D CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3D 1 C3D CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT HO4A 1 O4A CONECT H4B 1 C4B CONECT H4D 1 C4D CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6B 1 C6B CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT HO7A 1 O7A CONECT H7B 1 C7B CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT H8B 1 C8B CONECT HN8P 1 N8P CONECT HO9A 1 O9A CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET FAQ 99 HETNAM FAQ Phenylacetyl coenzyme A FORMUL FAQ C29 H42 N7 O17 P3 S1 RESIDUE FAR 41 CONECT C1 4 C2 H11 H12A H13 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C5 C4 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C4 4 C3 H41 H42 H43 CONECT C10 4 C8 H101 H102 H103 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET FAR 41 HETNAM FAR FARNESYL FORMUL FAR C15 H26 RESIDUE FAS 86 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 2 C4X C5X CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3 2 PA P CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P END HET FAS 86 HETNAM FAS ARABINO-FLAVIN-ADENINE DINUCLEOTIDE FORMUL FAS C27 H33 N9 O15 P2 RESIDUE FAT 50 CONECT C1 3 OE1 OE2 C2 CONECT OE1 1 C1 CONECT OE2 2 C1 HE2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT HE2 1 OE2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET FAT 50 HETNAM FAT 1-HEXYLDECANOIC ACID FORMUL FAT C16 H32 O2 RESIDUE FAV 38 CONECT C1 3 C2 C6 H1 CONECT N1 3 C12 C13 C19 CONECT O1 2 C4 C7 CONECT S1 2 C9 C11 CONECT C2 3 C1 C3 H2 CONECT O2 1 C12 CONECT C3 3 C2 C4 H3 CONECT C4 3 O1 C3 C5 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H4 CONECT C7 4 O1 C8 H13 H14 CONECT C8 3 C7 C9 C10 CONECT C9 3 S1 C5 C8 CONECT C10 3 C8 C11 H5 CONECT C11 3 S1 C10 C12 CONECT C12 3 N1 O2 C11 CONECT C13 3 N1 C14 C18 CONECT C14 3 C13 C15 H6 CONECT C15 3 C14 C16 H7 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C13 C17 CL1 CONECT C19 4 N1 H10 H11 H12 CONECT CL1 1 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C7 CONECT H14 1 C7 END HET FAV 38 HETNAM FAV N-(2-chlorophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2- HETNAM 2 FAV carboxamide FORMUL FAV C19 H14 Cl1 N1 O2 S1 RESIDUE FAX 41 CONECT OP3 1 P CONECT P 4 OP3 O5' OP1 OP2 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 H8 CONECT O8 1 C8 CONECT N9 3 C4 C1' HN9 CONECT C1' 4 N9 C2' C6' H1 CONECT C2' 4 C1' C3' H2A H2B CONECT C3' 4 C2' O3' C4' H3 CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' C5' C6' H4 CONECT C5' 4 C4' O5' H5 H5A CONECT O5' 2 P C5' CONECT C6' 4 C1' C4' H6 H6A CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H1 1 C1' CONECT H2A 1 C2' CONECT H2B 1 C2' CONECT H3 1 C3' CONECT HO3 1 O3' CONECT H4 1 C4' CONECT H5 1 C5' CONECT H5A 1 C5' CONECT H6 1 C6' CONECT H6A 1 C6' CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 END HET FAX 41 HETNAM FAX [(1R,2S,4R)-4-{[6-amino-5-(formylamino)pyrimidin-4-yl]a HETNAM 2 FAX mino}-2-hydroxycyclopentyl]methyl dihydrogen phosphate FORMUL FAX C11 H18 N5 O6 P1 RESIDUE FAY 85 CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT N5 2 C4X C5X CONECT C6 3 C7 C5X H6 CONECT C7 3 C6 C8 C7M CONECT C8 3 C7 C9 C8M CONECT O8 1 C8M CONECT C9 3 C8 C9A H9 CONECT PA 4 O1A O2A O3P O5B CONECT C1' 4 N10 C2' H1' H1'A CONECT C10 3 N1 N10 C4X CONECT N10 3 C1' C10 C9A CONECT N1A 2 C2A C6A CONECT O1A 1 PA CONECT C1B 4 C2B O4B N9A H1B CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2A 3 N1A N3A H2A CONECT O2A 2 PA HO2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N3A 2 C2A C4A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT O3P 2 P PA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4A 3 N3A C5A N9A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C4X 3 C4 N5 C10 CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5A 3 C4A C6A N7A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C5X 3 N5 C6 C9A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT N7A 2 C5A C8A CONECT C7M 4 C7 H7M H7MA H7MB CONECT C8A 3 N7A N9A H8A CONECT C8M 3 C8 O8 H8M CONECT C9A 3 C9 N10 C5X CONECT N9A 3 C1B C4A C8A CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H1B 1 C1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H8A 1 C8A CONECT H8M 1 C8M CONECT HO2A 1 O2A CONECT HO2P 1 O2P END HET FAY 85 HETSYN FAY 8-FORMYL-FLAVIN-ADENINE DINUCLEOTIDE HETNAM FAY [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 FAY etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(8-formyl-7-met HETNAM 3 FAY hyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2, HETNAM 4 FAY 3,4-trihydroxypentyl dihydrogen diphosphate FORMUL FAY C27 H31 N9 O16 P2 RESIDUE FAZ 48 CONECT C1 3 C2 N2 C6 CONECT N1 3 C13 C14 C22 CONECT O1 2 C5 C10 CONECT S1 2 C7 C11 CONECT C2 3 C1 C3 H1 CONECT N2 3 C1 C20 H2 CONECT O2 1 C13 CONECT C3 3 C2 C4 H3 CONECT O3 1 C20 CONECT C4 3 C3 C5 C7 CONECT C5 3 O1 C4 C6 CONECT C6 3 C1 C5 H4 CONECT C7 3 S1 C4 C8 CONECT C8 3 C7 C9 C12 CONECT C9 4 C8 C10 H5 H6 CONECT C10 4 O1 C9 H7 H8 CONECT C11 3 S1 C12 C13 CONECT C12 3 C8 C11 H9 CONECT C13 3 N1 O2 C11 CONECT C14 3 N1 C15 C19 CONECT C15 3 C14 C16 H10 CONECT C16 3 C15 C17 H11 CONECT C17 3 C16 C18 H12 CONECT C18 3 C17 C19 H13 CONECT C19 3 C14 C18 CL1 CONECT C20 3 N2 O3 C21 CONECT C21 4 C20 H14 H15 H16 CONECT C22 4 N1 H17 H18 H19 CONECT H1 1 C2 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C22 CONECT CL1 1 C19 END HET FAZ 48 HETNAM FAZ 8-(acetylamino)-N-(2-chlorophenyl)-N-methyl-4,5-dihydro HETNAM 2 FAZ thieno[3,2-d][1]benzoxepine-2-carboxamide FORMUL FAZ C22 H19 Cl1 N2 O3 S1 RESIDUE FB 41 CONECT O12 1 C12 CONECT C12 3 O12 C5A H12 CONECT C5A 3 C12 C5 H5A CONECT C5 3 C5A C6 C4 CONECT C6 4 C5 O6 N10 C7 CONECT O6 2 C6 HO6 CONECT N10 3 C6 C9 H10 CONECT C9 3 N10 O9 C1 CONECT O9 1 C9 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O2 H31 H32 CONECT O2 2 C3 C1 CONECT C1 4 C9 O2 N8 C1A CONECT N8 3 C1 C7 HN8 CONECT C7 3 C6 N8 O7 CONECT O7 1 C7 CONECT C1A 4 C1 O1A C2A H1A CONECT O1A 2 C1A H1O CONECT C2A 4 C1A C2B O2A C3A CONECT C2B 4 C2A HB1 HB2 HB3 CONECT O2A 2 C2A H2O CONECT C3A 4 C2A O3A HA1 HA2 CONECT O3A 2 C3A H3O CONECT H12 1 C12 CONECT H5A 1 C5A CONECT HO6 1 O6 CONECT H10 1 N10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN8 1 N8 CONECT H1A 1 C1A CONECT H1O 1 O1A CONECT HB1 1 C2B CONECT HB2 1 C2B CONECT HB3 1 C2B CONECT H2O 1 O2A CONECT HA1 1 C3A CONECT HA2 1 C3A CONECT H3O 1 O3A END HET FB 41 HETNAM FB 5A-FORMYLBICYCLOMYCIN FORMUL FB C13 H18 N2 O8 RESIDUE FB0 102 CONECT P 4 O1P O2P O3P O5' CONECT PA 4 O1A O2A O3P O5'A CONECT N1 3 C2 C10 HN1 CONECT N1A 2 C2A C6A CONECT O1A 1 PA CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C2A 3 N1A N3A HC2 CONECT O2A 2 PA H48 CONECT N3 3 C2 C4 HN3 CONECT N3A 2 C2A C4AA CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4AA 3 N3A C5AA N9A CONECT N5 3 C5A HN5 HN5A CONECT C5AA 3 C4AA C6A N7A CONECT C6 4 C7 C5A H6 H6A CONECT C6A 3 N1A C5AA N6A CONECT N6A 3 C6A HAN6 HANA CONECT C7 4 C6 C8 C7M H7 CONECT N7A 2 C5AA C8A CONECT C8 4 C7 C9 C8M H8 CONECT C8A 3 N7A N9A HC8 CONECT C9 4 C8 C9A H9 H9A CONECT N9A 3 C4AA C8A C1'A CONECT C1' 4 N10 C2' H1' H1'A CONECT C1'A 4 N9A C2'A O4'A HC1' CONECT C10 4 N1 N10 H10 H10A CONECT N10 3 C1' C10 C9A CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2'A 4 C1'A O2'A C3'A HC2' CONECT O2'A 2 C2'A HO2A CONECT O2P 2 P H49 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3'A 4 C2'A O3'A C4'A HC3' CONECT O3'A 2 C3'A HO3A CONECT O3P 2 P PA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4'A 4 C3'A O4'A C5'A HC4' CONECT O4'A 2 C1'A C4'A CONECT C4A 4 C4 H4A H4AA H4AB CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5'A 4 C4'A O5'A HC5' HC5A CONECT O5'A 2 PA C5'A CONECT C5A 4 N5 C6 H5A H5AA CONECT C7M 4 C7 H7M H7MA H7MB CONECT C8M 4 C8 H8M H8MA H8MB CONECT C9A 4 C9 N10 H9AA H9AB CONECT HN1 1 N1 CONECT HC2 1 C2A CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HAN6 1 N6A CONECT HANA 1 N6A CONECT H7 1 C7 CONECT H8 1 C8 CONECT HC8 1 C8A CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HC1' 1 C1'A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HC2' 1 C2'A CONECT HO2A 1 O2'A CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HC3' 1 C3'A CONECT HO3A 1 O3'A CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT HC4' 1 C4'A CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H4AB 1 C4A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HC5' 1 C5'A CONECT HC5A 1 C5'A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H8MB 1 C8M CONECT H9AA 1 C9A CONECT H9AB 1 C9A CONECT H48 1 O2A CONECT H49 1 O2P END HET FB0 102 HETNAM FB0 (2R,3S,4S)-5-({[(acetylcarbamoyl)amino]methyl}[(3S,4R)- HETNAM 2 FB0 6-amino-3,4-dimethylhexyl]amino)-2,3,4-trihydroxypentyl HETNAM 3 FB0 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy HETNAM 4 FB0 tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non HETNAM 5 FB0 -preferred name) FORMUL FB0 C27 H49 N9 O15 P2 RESIDUE FB1 17 CONECT C4 3 C3 C5 H4 CONECT CL1 1 C6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 S CONECT C6 3 CL1 C1 C5 CONECT C5 3 C4 C6 H5 CONECT S 4 C1 N O1 O2 CONECT N 3 S H1N H2N CONECT O1 1 S CONECT O2 1 S CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1N 1 N CONECT H2N 1 N END HET FB1 17 HETNAM FB1 2-CHLOROBENZENESULFONAMIDE FORMUL FB1 C6 H6 Cl1 N1 O2 S1 RESIDUE FB2 17 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 S07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT S07 4 C04 O09 O08 NP0 CONECT O09 1 S07 CONECT O08 1 S07 CONECT NP0 3 S07 HP01 HP02 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H06 1 C06 CONECT H03 1 C03 CONECT H05 1 C05 CONECT HP01 1 NP0 CONECT HP02 1 NP0 END HET FB2 17 HETNAM FB2 benzenesulfonamide FORMUL FB2 C6 H7 N1 O2 S1 RESIDUE FB4 26 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O17 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT CL14 1 C4 CONECT CL15 1 C11 CONECT N16 3 C9 HN16 HN1A CONECT O17 2 C2 HO17 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT HO17 1 O17 END HET FB4 26 HETNAM FB4 2-(2-amino-4-chlorophenoxy)-5-chlorophenol FORMUL FB4 C12 H9 Cl2 N1 O2 RESIDUE FB5 29 CONECT B1 3 O1 O2 C5 CONECT F1 1 C7 CONECT N1 3 C3 HN1 HN1A CONECT O1 2 B1 HO1 CONECT C2 3 C3 O3 O4 CONECT F2 1 C7 CONECT O2 2 B1 HO2 CONECT C3 4 N1 C2 C6 C7 CONECT O3 2 C2 HO3 CONECT C4 4 C5 C8 H4 H4A CONECT O4 1 C2 CONECT C5 4 B1 C4 H5 H5A CONECT C6 4 C3 C8 H6 H6A CONECT C7 4 F1 F2 C3 H7 CONECT C8 4 C4 C6 H8 H8A CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET FB5 29 HETNAM FB5 2-(difluoromethyl)-6-(dihydroxyboranyl)-L-norleucine FORMUL FB5 C7 H14 B1 F2 N1 O4 RESIDUE FB6 29 CONECT B1 3 O2 O3 C4 CONECT C1 3 O1 C2 O4 CONECT N1 3 C2 HN1 HN1A CONECT O1 1 C1 CONECT C2 4 C1 N1 C5 C6 CONECT O2 2 B1 HO2 CONECT C3 4 C4 C7 H3 H3A CONECT O3 2 B1 HO3 CONECT C4 4 B1 C3 H4 H4A CONECT O4 2 C1 HO4 CONECT C5 4 C2 C7 H5 H15 CONECT C6 4 C2 H6 H6A H6B CONECT C7 4 C3 C5 H7 H16 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H15 1 C5 CONECT H16 1 C7 END HET FB6 29 HETNAM FB6 6-(dihydroxyboranyl)-2-methyl-L-norleucine FORMUL FB6 C7 H16 B1 N1 O4 RESIDUE FBA 18 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C1 N H1 H2A CONECT N 4 C HN1 HN2 HN3 CONECT F 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET FBA 18 HETNAM FBA 4-FLUOROBENZYLAMINE FORMUL FBA C7 H9 F1 N1 1+ RESIDUE FBB 16 CONECT F10 1 C5 CONECT C5 3 F10 C6 C4 CONECT C6 3 C5 C1 H1 CONECT C1 3 C6 C2 H2 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 S9 C2 CONECT S9 2 C3 C8 CONECT C8 3 S9 N11 N7 CONECT N11 3 C8 H4 H5 CONECT N7 2 C8 C2 CONECT C2 3 C1 C3 N7 CONECT H1 1 C6 CONECT H2 1 C1 CONECT H3 1 C4 CONECT H4 1 N11 CONECT H5 1 N11 END HET FBB 16 HETNAM FBB 6-fluoro-1,3-benzothiazol-2-amine FORMUL FBB C7 H5 F1 N2 S1 RESIDUE FBC 25 CONECT FL1 1 C1 CONECT C1 3 FL1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 FL2 C4 CONECT FL2 1 C5 CONECT C4 3 C5 C3 H4 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C12 CONECT C12 3 C3 C7 C11 CONECT C7 3 C12 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C CONECT C 3 C9 OC3 OC1 CONECT OC3 1 C CONECT OC1 2 C HC1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HC1 1 OC1 END HET FBC 25 HETNAM FBC 3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID FORMUL FBC C13 H8 F2 O2 RESIDUE FBD 46 CONECT F21 1 C20 CONECT C20 3 F21 C22 C19 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C17 H23 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C23 C18 C16 CONECT C16 4 C17 S15 H16 H16A CONECT S15 2 C16 C14 CONECT C14 4 S15 C13 H14 H14A CONECT C13 4 C14 C24 N12 H13 CONECT C24 3 C13 O25 O26 CONECT O25 2 C24 HO25 CONECT O26 1 C24 CONECT N12 3 C13 C11 HN12 CONECT C11 3 N12 O27 N10 CONECT O27 1 C11 CONECT N10 3 C11 C6 HN10 CONECT C6 4 N10 C7 C5 H6 CONECT C7 3 C6 O8 O9 CONECT O8 2 C7 HO8 CONECT O9 1 C7 CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C2 H4 H4A CONECT C2 3 C4 O3 O1 CONECT O3 2 C2 HO3 CONECT O1 1 C2 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT HO25 1 O25 CONECT HN12 1 N12 CONECT HN10 1 N10 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO3 1 O3 END HET FBD 46 HETSYN FBD (S)-2-(3-((R)-1-carboxy-2-(4-fluorobenzylthio)ethyl)ure HETSYN 2 FBD ido)pentanedioic acid HETNAM FBD N-({(1R)-1-carboxy-2-[(4-fluorobenzyl)sulfanyl]ethyl}ca HETNAM 2 FBD rbamoyl)-L-glutamic acid FORMUL FBD C16 H19 F1 N2 O7 S1 RESIDUE FBE 17 CONECT C 3 O C1 O2 CONECT O 1 C CONECT C1 4 C C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 N H41 H42 CONECT N 3 C4 HN1 HN2 CONECT O2 2 C H9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN1 1 N CONECT HN2 1 N CONECT H9 1 O2 END HET FBE 17 HETNAM FBE (3E)-5-aminopent-3-enoic acid FORMUL FBE C5 H9 N1 O2 RESIDUE FBF 20 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N8 N9 CONECT N8 2 C7 HN8 CONECT N9 3 C7 HN9 HN9A CONECT C10 4 C3 F11 F12 F13 CONECT F11 1 C10 CONECT F12 1 C10 CONECT F13 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET FBF 20 HETNAM FBF 4-(trifluoromethyl)benzenecarboximidamide FORMUL FBF C8 H7 F3 N2 RESIDUE FBG 21 CONECT F14 1 C5 CONECT C5 3 F14 C6 C4 CONECT C6 3 C5 C1 H1 CONECT C1 3 C6 C11 C2 CONECT C11 3 C1 O13 O12 CONECT O13 1 C11 CONECT O12 2 C11 H2 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C7 C2 CONECT C7 4 C3 O8 H4 H5 CONECT O8 2 C7 C9 CONECT C9 4 O8 O10 H6 H7 CONECT O10 2 C9 C2 CONECT C2 3 C1 C3 O10 CONECT H1 1 C6 CONECT H2 1 O12 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 END HET FBG 21 HETNAM FBG 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid FORMUL FBG C9 H7 F1 O4 RESIDUE FBI 63 CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT N3 3 C12 S1 C11 CONECT C12 4 N3 H121 H122 H123 CONECT S1 4 O1S O2S N3 C13 CONECT C13 4 S1 H131 H132 H133 CONECT C8 3 C10 N1 C81 CONECT C10 3 C8 C9 C7 CONECT C9 3 C10 N2 C91 CONECT N2 2 C9 C11 CONECT C11 3 N3 N2 N1 CONECT N1 2 C8 C11 CONECT C83 3 C82 C84 H83 CONECT C82 3 C83 C81 H82 CONECT C81 3 C8 C82 C86 CONECT C86 3 C81 C85 H86 CONECT C85 3 C86 C84 H85 CONECT C84 3 C83 C85 F1 CONECT F1 1 C84 CONECT O1B 2 C1 H1B CONECT O1A 1 C1 CONECT O3 2 C3 HO3 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C10 C6 H71 H72 CONECT C91 4 C9 C92 C93 H91 CONECT C92 4 C91 H921 H922 H923 CONECT C93 4 C91 H931 H932 H933 CONECT O5 2 C5 HO5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H83 1 C83 CONECT H82 1 C82 CONECT H86 1 C86 CONECT H85 1 C85 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT HO5 1 O5 END HET FBI 63 HETSYN FBI ROSUVASTATIN HETNAM FBI 7-[4-(4-FLUORO-PHENYL)-6-ISOPROPYL-2-(METHANESULFONYL-M HETNAM 2 FBI ETHYL-AMINO)-PYRIMIDIN-5-YL] -3,5-DIHYDROXY-HEPTANOIC A HETNAM 3 FBI CID FORMUL FBI C22 H30 F1 N3 O6 S1 RESIDUE FBL 53 CONECT C22 4 O21 C23 H221 H222 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 N5 N14 CONECT C4 3 C3 N5 N7 CONECT C3 3 C2 C4 H3 CONECT N5 2 C6 C4 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 CL29 CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 CL30 CONECT C17 3 C16 C18 H17 CONECT C16 3 C17 C15 H16 CONECT C13 3 C8 C12 H13 CONECT C15 3 C16 C20 N14 CONECT C18 3 C17 C19 O21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C22 C18 CONECT N7 3 C4 C8 H7 CONECT N14 3 C6 C15 H14 CONECT CL29 1 C9 CONECT CL30 1 C12 CONECT C23 4 C22 C24 O28 H23 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H261 H262 H263 CONECT C27 4 N25 H271 H272 H273 CONECT O28 2 C23 H28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H7 1 N7 CONECT H14 1 N14 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 O28 END HET FBL 53 HETNAM FBL (2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL HETNAM 2 FBL }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL FBL C21 H23 Cl2 N5 O2 RESIDUE FBN 58 CONECT C1 3 N2 C6 N10 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N11 CONECT C6 3 C1 C5 N8 CONECT N8 2 C6 C9 CONECT C9 3 N8 N10 H9 CONECT N10 3 C1 C9 C15 CONECT N11 3 C5 HN11 HN1A CONECT C15 4 N10 O16 C19 H15 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 C27 H17 CONECT C18 4 C17 C19 O21 H18 CONECT C19 4 C15 C18 O23 H19 CONECT O21 2 C18 HO21 CONECT O23 2 C19 HO23 CONECT C27 4 C17 N29 H27 H27A CONECT N29 3 C27 C32 N35 CONECT C32 3 N29 C33 H32 CONECT C33 3 C32 N34 C37 CONECT N34 2 C33 N35 CONECT N35 2 N29 N34 CONECT C37 4 C33 N38 H37 H37A CONECT N38 3 C37 C41 HN38 CONECT C41 3 N38 C42 O43 CONECT C42 3 C41 C45 C49 CONECT O43 1 C41 CONECT C45 3 C42 C46 O52 CONECT C46 3 C45 C47 O53 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 N54 CONECT C49 3 C42 C48 H49 CONECT O52 2 C45 HO52 CONECT O53 2 C46 HO53 CONECT N54 3 C48 O55 O56 CONECT O55 1 N54 CONECT O56 1 N54 CONECT H3 1 C3 CONECT H9 1 C9 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HO21 1 O21 CONECT HO23 1 O23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H32 1 C32 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HN38 1 N38 CONECT H47 1 C47 CONECT H49 1 C49 CONECT HO52 1 O52 CONECT HO53 1 O53 END HET FBN 58 HETSYN FBN N-[(1-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dih HETSYN 2 FBN ydroxyoxolan-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl] HETSYN 3 FBN -2,3-dihydroxy-5-nitrobenzamide HETNAM FBN 5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl HETNAM 2 FBN ]amino}methyl)-1H-1,2,3-triazol-1-yl]adenosine FORMUL FBN C20 H20 N10 O8 RESIDUE FBO 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 H7 H7A CONECT C8 4 C7 C9 N12 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C9 C14 HN10 CONECT O11 1 C9 CONECT N12 3 C8 HN12 HN1A CONECT C13 4 C17 N18 H13 H13A CONECT C14 4 N10 C15 C30 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 H17 H17A CONECT N18 3 C13 C20 HN18 CONECT C20 3 N18 O21 O22 CONECT O21 2 C20 C23 CONECT O22 1 C20 CONECT C23 4 O21 C24 H23 H23A CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 3 C14 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 O33 HN32 CONECT O33 2 N32 HO33 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN32 1 N32 CONECT HO33 1 O33 END HET FBO 62 HETNAM FBO L-phenylalanyl-N6-[(benzyloxy)carbonyl]-N1-hydroxy-L-ly HETNAM 2 FBO sinamide FORMUL FBO C23 H30 N4 O5 RESIDUE FBP 34 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET FBP 34 HETSYN FBP FRUCTOSE-1,6-BISPHOSPHATE HETNAM FBP BETA-FRUCTOSE-1,6-DIPHOSPHATE FORMUL FBP C6 H14 O12 P2 RESIDUE FBQ 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C10 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 C12 CONECT C6 3 N1 C5 C28 CONECT C7 3 C3 C8 F27 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C2 C9 HC01 CONECT N11 3 C4 H111 H112 CONECT C12 4 C5 S13 H121 H122 CONECT S13 2 C12 C14 CONECT C14 4 S13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 HC61 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 HC81 CONECT C19 3 C18 C20 HC91 CONECT C20 3 C15 C19 HC02 CONECT C21 4 C17 C22 O26 OS6 CONECT C22 4 C21 F23 F24 F25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT O26 2 C21 HO62 CONECT F27 1 C7 CONECT C28 4 C6 H281 H282 H283 CONECT OS6 2 C21 H6SO CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HC61 1 C16 CONECT HC81 1 C18 CONECT HC91 1 C19 CONECT HC02 1 C20 CONECT HO62 1 O26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H6SO 1 OS6 END HET FBQ 47 HETSYN FBQ 4-AMINO-5-FLUORO-2-METHYL-3-(3-TRIFLUOROACETYLBENZYLTHI HETSYN 2 FBQ OMETHYL)QUINOLINE HETNAM FBQ 1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL] HETNAM 2 FBQ THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL FORMUL FBQ C20 H18 F4 N2 O2 S1 RESIDUE FBR 39 CONECT C1 4 C2 C8 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 BR7 C8 CONECT BR7 1 C6 CONECT C8 3 C1 C6 C9 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 C14 CONECT O13 2 C12 HO13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C9 C14 C16 CONECT C16 4 C1 C15 H161 H162 CONECT C17 4 C1 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET FBR 39 HETNAM FBR (9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H HETNAM 2 FBR -fluoren-3-one FORMUL FBR C17 H19 Br1 O2 RESIDUE FBS 17 CONECT C01 3 C02 C06 F11 CONECT C02 3 C01 C03 HC2 CONECT C03 3 C02 C04 HC3 CONECT C04 3 C03 C05 S07 CONECT C05 3 C04 C06 HC5 CONECT C06 3 C01 C05 HC6 CONECT S07 4 C04 O08 O09 NP0 CONECT O08 1 S07 CONECT O09 1 S07 CONECT NP0 3 S07 HN01 HN02 CONECT F11 1 C01 CONECT HC2 1 C02 CONECT HC3 1 C03 CONECT HC5 1 C05 CONECT HC6 1 C06 CONECT HN01 1 NP0 CONECT HN02 1 NP0 END HET FBS 17 HETNAM FBS 4-FLOUROBENZENESULFONAMIDE FORMUL FBS C6 H6 F1 N1 O2 S1 RESIDUE FBT 17 CONECT C01 3 C02 C06 HC1 CONECT C02 3 C01 C03 HC2 CONECT C03 3 C02 C04 F11 CONECT C04 3 C03 C05 S07 CONECT C05 3 C04 C06 F12 CONECT C06 3 C01 C05 HC6 CONECT S07 4 C04 O08 O09 NP0 CONECT O08 1 S07 CONECT O09 1 S07 CONECT NP0 3 S07 HN01 HN02 CONECT F11 1 C03 CONECT F12 1 C05 CONECT HC1 1 C01 CONECT HC2 1 C02 CONECT HC6 1 C06 CONECT HN01 1 NP0 CONECT HN02 1 NP0 END HET FBT 17 HETNAM FBT 2,6-DIFLUOROBENZENESULFONAMIDE FORMUL FBT C6 H5 F2 N1 O2 S1 RESIDUE FBU 17 CONECT C01 3 C02 C06 HC1 CONECT C02 3 C01 C03 F12 CONECT C03 3 C02 C04 HC3 CONECT C04 3 C03 C05 S07 CONECT C05 3 C04 C06 HC5 CONECT C06 3 C01 C05 F11 CONECT S07 4 C04 O08 O09 NP0 CONECT O08 1 S07 CONECT O09 1 S07 CONECT NP0 3 S07 HN01 HN02 CONECT F11 1 C06 CONECT F12 1 C02 CONECT HC1 1 C01 CONECT HC3 1 C03 CONECT HC5 1 C05 CONECT HN01 1 NP0 CONECT HN02 1 NP0 END HET FBU 17 HETNAM FBU 3,5-DIFLUOROBENZENESULFONAMIDE FORMUL FBU C6 H5 F2 N1 O2 S1 RESIDUE FBV 17 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 F CONECT C6 3 C1 C5 H6 CONECT S 4 C4 N2 O1 O2 CONECT N2 3 S H21N H22N CONECT O1 1 S CONECT O2 1 S CONECT F 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H21N 1 N2 CONECT H22N 1 N2 END HET FBV 17 HETNAM FBV 2-fluorobenzenesulfonamide FORMUL FBV C6 H6 F1 N1 O2 S1 RESIDUE FBW 17 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C4 N2 O1 O2 CONECT N2 3 S H21N H22N CONECT O1 1 S CONECT O2 1 S CONECT F 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H21N 1 N2 CONECT H22N 1 N2 END HET FBW 17 HETNAM FBW 3-fluorobenzenesulfonamide FORMUL FBW C6 H6 F1 N1 O2 S1 RESIDUE FBZ 24 CONECT CAA 4 CAL HAA HAAA HAAB CONECT OAB 1 CAJ CONECT OAC 2 CAJ HOAC CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CAE CAK HAG CONECT CAH 3 CAF CAK HAH CONECT CAI 4 CAJ CAL HAI HAIA CONECT CAJ 3 OAB OAC CAI CONECT CAK 3 CAG CAH CAL CONECT CAL 4 CAA CAI CAK HAL CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAL 1 CAL END HET FBZ 24 HETNAM FBZ (3S)-3-phenylbutanoic acid FORMUL FBZ C10 H12 O2 RESIDUE FC0 26 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA C1 H CONECT C1 3 N O1 OX0 CONECT O1 1 C1 CONECT OX0 2 C1 HX0 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HXT 1 OXT CONECT HX0 1 OX0 END HET FC0 26 HETNAM FC0 N-CARBOXY-L-PHENYLALANINE FORMUL FC0 C10 H11 N1 O4 RESIDUE FC1 35 CONECT O6 2 C2 C11 CONECT S7 2 C3 C10 CONECT C8 3 C3 C12 H8 CONECT C9 3 C4 C12 H9 CONECT C5 3 C2 C10 H5 CONECT C1 3 C2 C3 C4 CONECT C2 3 O6 C5 C1 CONECT C3 3 S7 C8 C1 CONECT C4 3 C9 C1 H4 CONECT C10 3 S7 C5 O13 CONECT C17 4 N16 H171 H172 H173 CONECT C18 4 N16 H181 H182 H183 CONECT N16 3 C17 C18 C15 CONECT C11 4 O6 C14 H111 H112 CONECT C12 3 C8 C9 H12 CONECT O13 1 C10 CONECT C14 4 C11 C15 H141 H142 CONECT C15 4 N16 C14 H151 H152 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET FC1 35 HETNAM FC1 THIOCOUMARIN FORMUL FC1 C14 H17 N1 O2 S1 RESIDUE FC2 22 CONECT OA 2 CA CD CONECT CA 3 OA C CB CONECT C 3 CA OB OXT CONECT OB 2 C HOB CONECT CB 3 CA CG HB CONECT CG 3 CB CD HG CONECT CD 3 OA CG C1 CONECT OXT 1 C CONECT C1 3 CD C2 C6 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL2 CONECT C6 3 C1 C5 H6 CONECT CL1 1 C2 CONECT CL2 1 C5 CONECT HOB 1 OB CONECT HB 1 CB CONECT HG 1 CG CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 END HET FC2 22 HETNAM FC2 5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID FORMUL FC2 C11 H6 Cl2 O3 RESIDUE FC3 25 CONECT OA 2 CA CD CONECT CA 3 OA C CB CONECT C 3 CA OB OXT CONECT OB 2 C HOB CONECT CB 3 CA CG HB CONECT CG 3 CB CD HG CONECT CD 3 OA CG C1 CONECT OXT 1 C CONECT C1 3 CD C2 C6 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL1 4 C2 F1 F2 F3 CONECT F1 1 CL1 CONECT F2 1 CL1 CONECT F3 1 CL1 CONECT HOB 1 OB CONECT HB 1 CB CONECT HG 1 CG CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET FC3 25 HETNAM FC3 5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID FORMUL FC3 C12 H7 F3 O3 RESIDUE FC6 13 CONECT N24 1 C24 CONECT C24 2 N24 FE2 CONECT C21 2 FE2 N25 CONECT N25 1 C21 CONECT C22 2 FE2 N22 CONECT N22 1 C22 CONECT C26 2 FE2 N21 CONECT N21 1 C26 CONECT C23 2 FE2 N23 CONECT N23 1 C23 CONECT C11 2 FE2 N11 CONECT N11 1 C11 END HET FC6 13 HETSYN FC6 FERRI(III)HEXACYANIDE HETNAM FC6 HEXACYANOFERRATE(3-) FORMUL FC6 C6 Fe1 N6 RESIDUE FC7 91 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAZ CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CBG CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 CBG CONECT OAA 2 CAB HOAA CONECT CAB 4 OAA CAC CAZ HAB CONECT CAC 4 CAB CAD CAE HAC CONECT CAD 4 CAC HAD HADA HADB CONECT CAE 4 CAC CAF CAL HAE CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI CAL HAH CONECT CAI 4 CAH OAJ HAI HAIA CONECT OAJ 2 CAI CAK CONECT CAK 4 OAJ HAK HAKA HAKB CONECT CAL 3 CAE CAH CAM CONECT CAM 3 CAL CAN HAM CONECT CAN 4 CAM CAO CAP CAY CONECT CAO 4 CAN HAO HAOA HAOB CONECT CAP 4 CAN OAQ CAT HAP CONECT OAQ 2 CAP CAR CONECT CAR 4 OAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAP CAS CAU HAT CONECT CAU 3 CAT CAV CAY CONECT CAV 4 CAU CAW CAX HAV CONECT CAW 4 CAV HAW HAWA HAWB CONECT CAX 4 CAV HAX HAXA HAXB CONECT CAY 3 CAN CAU CAZ CONECT CAZ 4 O1 CAB CAY HAZ CONECT CBG 4 O4 O6 CBH CBI CONECT CBH 4 CBG HBH HBHA HBHB CONECT CBI 4 CBG HBI HBIA HBIB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HOAA 1 OAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAKB 1 CAK CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAOB 1 CAO CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAWB 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAZ 1 CAZ CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBHB 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBIB 1 CBI END HET FC7 91 HETSYN FC7 (1S,3aS,4R,5R,6R,7aS,10aS,10bR)-5-hydroxy-1-(methoxymet HETSYN 2 FC7 hyl)-4,10b-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,7a,8 HETSYN 3 FC7 ,9,10a,10b-dodecahydrocyclopenta[4',5']cycloocta[1',2': HETSYN 4 FC7 4,5]cyclopenta[1,2-b]furan-6-yl 4,6-O-(1-methylethylide HETSYN 5 FC7 ne)-alpha-D-glucopyranoside HETNAM FC7 Fusicoccin A-THF FORMUL FC7 C32 H50 O9 RESIDUE FCA 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET FCA 23 HETNAM FCA ALPHA-D-FUCOSE FORMUL FCA C6 H12 O5 RESIDUE FCB 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET FCB 23 HETNAM FCB BETA-D-FUCOSE FORMUL FCB C6 H12 O5 RESIDUE FCD 22 CONECT OA 2 CA CD CONECT CA 3 OA C CB CONECT C 3 CA OB OXT CONECT OB 2 C HOB CONECT CB 3 CA CG HB CONECT CG 3 CB CD HG CONECT CD 3 OA CG C1 CONECT OXT 1 C CONECT C1 3 CD C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL2 CONECT CL2 1 C6 CONECT HOB 1 OB CONECT HB 1 CB CONECT HG 1 CG CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET FCD 22 HETNAM FCD 5-(2-CHLOROPHENYL)FURAN-2-CARBOXYLIC ACID FORMUL FCD C11 H7 Cl1 O3 RESIDUE FCE 91 CONECT C1 3 O1 N7 C10 CONECT N1 3 C4 C10 H1 CONECT O1 1 C1 CONECT C2 3 O2 N9 C11 CONECT N2 3 C5 C11 H2 CONECT O2 1 C2 CONECT C3 3 O3 N5 C36 CONECT N3 3 C7 C13 H4 CONECT O3 2 C3 FE CONECT C4 3 N1 O4 C13 CONECT N4 3 C8 C16 H5 CONECT O4 1 C4 CONECT C5 3 N2 O5 C14 CONECT N5 3 C3 O10 C30 CONECT O5 1 C5 CONECT C6 3 N6 O6 C35 CONECT N6 3 C6 O11 C32 CONECT O6 2 C6 FE CONECT C7 3 N3 O7 C16 CONECT N7 3 C1 C14 H7 CONECT O7 1 C7 CONECT C8 3 N4 C17 O17 CONECT N8 3 C9 O14 C34 CONECT O8 2 C9 FE CONECT C9 3 N8 O8 C37 CONECT N9 3 C2 C17 H9 CONECT C10 4 C1 N1 C18 H10 CONECT O10 2 N5 FE CONECT C11 4 C2 N2 H11 H12 CONECT O11 2 N6 FE CONECT C13 4 N3 C4 C21 H13 CONECT C14 4 C5 N7 H14 H15 CONECT O14 2 N8 FE CONECT C16 4 N4 C7 C24 H16 CONECT C17 4 C8 N9 H17 H18 CONECT O17 1 C8 CONECT C18 4 C10 C25 H19 H20 CONECT C21 4 C13 C27 H21 H22 CONECT C24 4 C16 C29 H23 H24 CONECT C25 4 C18 C30 H25 H26 CONECT C27 4 C21 C32 H27 H28 CONECT C29 4 C24 C34 H29 H30 CONECT C30 4 N5 C25 H31 H32 CONECT C32 4 N6 C27 H33 H34 CONECT C34 4 N8 C29 H35 H36 CONECT C35 4 C6 H37 H38 H39 CONECT C36 4 C3 H40 H41 H42 CONECT C37 4 C9 H43 H44 H45 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H4 1 N3 CONECT H5 1 N4 CONECT H7 1 N7 CONECT H9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C29 CONECT H30 1 C29 CONECT H31 1 C30 CONECT H32 1 C30 CONECT H33 1 C32 CONECT H34 1 C32 CONECT H35 1 C34 CONECT H36 1 C34 CONECT H37 1 C35 CONECT H38 1 C35 CONECT H39 1 C35 CONECT H40 1 C36 CONECT H41 1 C36 CONECT H42 1 C36 CONECT H43 1 C37 CONECT H44 1 C37 CONECT H45 1 C37 END HET FCE 91 HETNAM FCE FERRICHROME FORMUL FCE C27 H42 Fe1 N9 O12 RESIDUE FCF 39 CONECT O40 2 C38 HO40 CONECT C38 3 O40 O39 C5 CONECT O39 1 C38 CONECT C5 3 C38 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C17 CONECT C2 3 C1 C3 H2 CONECT C17 3 C3 N18 H17 CONECT N18 2 C17 O21 CONECT O21 2 N18 C22 CONECT C22 4 O21 C23 H22 H22A CONECT C23 4 C22 O27 H23 H23A CONECT O27 2 C23 N31 CONECT N31 2 O27 C30 CONECT C30 3 N31 C16 H30 CONECT C16 3 C30 N11 C15 CONECT N11 3 C16 C12 H13 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 O33 N13 CONECT O33 1 C14 CONECT N13 3 C14 C12 HN13 CONECT C12 3 N11 N13 O34 CONECT O34 1 C12 CONECT HO40 1 O40 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H30 1 C30 CONECT HN13 1 N13 CONECT H13 1 N11 CONECT H15 1 C15 END HET FCF 39 HETNAM FCF 3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-y HETNAM 2 FCF l)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid FORMUL FCF C15 H14 N4 O6 RESIDUE FCG 100 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HO2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H11 H12 CONECT C4B 4 C5B O4B C3B H5 CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H7 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8 CONECT C2B 4 C1B O2B C3B H111 CONECT O2B 2 C2B H122 CONECT C3B 4 C4B C2B O3B H15 CONECT O3B 2 C3B H16 CONECT O3P 2 PA P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H3 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 C2' N10 H1'1 H1'2 CONECT N10 3 C1' C10 C9A CONECT C10 4 N10 N1 C4X H10 CONECT N1 3 C10 C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C4X H4 CONECT O4 2 C4 HO4 CONECT C4X 4 C10 C4 N5 C11 CONECT N5 3 C4X C5X C13 CONECT C9A 3 N10 C5X C9 CONECT C5X 3 N5 C9A C6 CONECT C9 3 C9A C8 H9 CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C11 4 C4X C12 H141 H112 CONECT C12 4 C11 C13 H121 H142 CONECT C13 4 N5 C12 O14 H13 CONECT O14 2 C13 H14 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C8 3 C9 C7 C8M CONECT HO2 1 O2A CONECT H11 1 C5B CONECT H12 1 C5B CONECT H5 1 C4B CONECT H1' 1 C1B CONECT H7 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H111 1 C2B CONECT H122 1 O2B CONECT H15 1 C3B CONECT H16 1 O3B CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3 1 O4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H10 1 C10 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H141 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H142 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M END HET FCG 100 HETNAM FCG (N5,C4A)-(ALPHA-HYDROXY-PROPANO)-3,4,4A,5-TETRAHYDRO-FL HETNAM 2 FCG AVIN-ADENINE DINUCLEOTIDE FORMUL FCG C30 H43 N9 O16 P2 RESIDUE FCH 48 CONECT C11 4 C15 C18 H11 H11A CONECT N11 3 C12 C16 H2 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C20 H14 H14A CONECT C15 4 C11 C13 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C11 C20 H18 H18A CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C20 4 C14 C18 H20 H20A CONECT N20 3 C19 HN20 H1 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H2 1 N11 CONECT H1 1 N20 END HET FCH 48 HETNAM FCH (2R,3S)-3-amino-1-[(cyclohexylmethyl)amino]-4-phenylbut HETNAM 2 FCH an-2-ol FORMUL FCH C17 H28 N2 O1 RESIDUE FCI 95 CONECT C1 3 C10 N7 O1 CONECT C2 3 C11 N9 O2 CONECT C3 3 C36 N5 O3 CONECT C4 3 C13 N1 O4 CONECT C5 3 C14 N2 O5 CONECT C6 3 C35 N6 O6 CONECT C7 3 C16 N3 O7 CONECT C8 3 C17 N4 O17 CONECT C9 3 C37 N8 O8 CONECT C10 4 C1 C18 N1 H10 CONECT C11 4 C2 C38 N2 H11 CONECT C13 4 C4 C21 N3 H13 CONECT C14 4 C5 N7 H141 H142 CONECT C16 4 C7 C24 N4 H16 CONECT C17 4 C8 N9 H171 H172 CONECT C18 4 C10 C25 H181 H182 CONECT C21 4 C13 C27 H211 H212 CONECT C24 4 C16 C29 H241 H242 CONECT C25 4 C18 C30 H251 H252 CONECT C27 4 C21 C32 H271 H272 CONECT C29 4 C24 C34 H291 H292 CONECT C30 4 C25 N5 H301 H302 CONECT C32 4 C27 N6 H321 H322 CONECT C34 4 C29 N8 H341 H342 CONECT C35 4 C6 H351 H352 H353 CONECT C36 4 C3 H361 H362 H363 CONECT C37 4 C9 H371 H372 H373 CONECT C38 4 C11 O18 H381 H382 CONECT N1 3 C4 C10 HN1 CONECT N2 3 C5 C11 HN2 CONECT N3 3 C7 C13 HN3 CONECT N4 3 C8 C16 HN4 CONECT N5 3 C3 C30 O10 CONECT N6 3 C6 C32 O11 CONECT N7 3 C1 C14 HN7 CONECT N8 3 C9 C34 O14 CONECT N9 3 C2 C17 HN9 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 2 C3 FE CONECT O4 1 C4 CONECT O5 1 C5 CONECT O6 2 C6 FE CONECT O7 1 C7 CONECT O8 2 C9 FE CONECT O10 2 FE N5 CONECT O11 2 FE N6 CONECT O14 2 FE N8 CONECT O17 1 C8 CONECT O18 2 C38 H18 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT H18 1 O18 END HET FCI 95 HETNAM FCI FERRICROCIN-IRON FORMUL FCI C28 H44 Fe1 N9 O13 RESIDUE FCK 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C17 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C38 CONECT C6 3 C1 C5 H6 CONECT C7 4 N18 C22 H7 H7A CONECT O39 1 C38 CONECT C38 3 C5 O39 O40 CONECT O40 2 C38 HO40 CONECT C17 4 C3 N18 H17 H17A CONECT N18 3 C7 C17 HN18 CONECT C22 4 C7 C23 H22 H22A CONECT C23 4 C22 O27 H23 H23A CONECT O27 2 C23 N31 CONECT N31 2 O27 C30 CONECT C30 3 N31 C16 H30 CONECT C16 3 C30 N11 C15 CONECT N11 3 C16 C12 H171 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 O33 N13 CONECT O33 1 C14 CONECT N13 3 C14 C12 HN13 CONECT C12 3 N11 N13 O34 CONECT O34 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO40 1 O40 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN13 1 N13 CONECT H30 1 C30 CONECT H171 1 N11 CONECT H15 1 C15 END HET FCK 43 HETNAM FCK 3-({[3-({[(1E)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4 HETNAM 2 FCK -yl)methylidene]amino}oxy)propyl]amino}methyl)benzoic a HETNAM 3 FCK cid FORMUL FCK C16 H18 N4 O5 RESIDUE FCL 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CL1 CZ CONECT CE2 3 CD2 CZ HE2 CONECT CL1 1 CE1 CONECT CZ 3 CE1 CE2 HZ CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET FCL 23 HETNAM FCL 3-CHLORO-L-PHENYLALANINE FORMUL FCL C9 H10 Cl1 N1 O2 RESIDUE FCM 65 CONECT C1 3 C2 C6 C15 CONECT C2 3 C1 C3 O18 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 O7 CONECT C5 4 C4 C6 C9 C19 CONECT C6 3 C1 C5 O14 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C10 CONECT C9 3 C5 C8 C13 CONECT C10 3 C8 C11 C21 CONECT C11 3 C10 C12 O35 CONECT C12 3 C11 C13 H4 CONECT C13 3 C9 C12 O20 CONECT O14 1 C6 CONECT C15 3 C1 C16 O17 CONECT C16 4 C15 H5 H6 H7 CONECT O17 1 C15 CONECT O18 2 C2 H8 CONECT C19 4 C5 H9 H10 H11 CONECT O20 2 C13 H12 CONECT C21 3 C10 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 H13 CONECT C24 4 N23 C25 H14 H15 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 C37 CONECT C27 3 C26 C28 H16 CONECT C28 3 C27 C29 F38 CONECT C29 3 C28 C30 C31 CONECT C30 3 C25 C29 C34 CONECT C31 3 C29 C32 H17 CONECT C32 3 C31 C33 H18 CONECT C33 3 C32 C34 H19 CONECT C34 3 C30 C33 H20 CONECT O35 2 C11 C36 CONECT C36 4 O35 H21 H22 H23 CONECT C37 4 C26 C39 H24 H25 CONECT F38 1 C28 CONECT C39 4 C37 H26 H27 H28 CONECT H2 1 C3 CONECT H4 1 C12 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 O18 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 O20 CONECT H13 1 N23 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C27 CONECT H17 1 C31 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C34 CONECT H21 1 C36 CONECT H22 1 C36 CONECT H23 1 C36 CONECT H24 1 C37 CONECT H25 1 C37 CONECT H26 1 C39 CONECT H27 1 C39 CONECT H28 1 C39 END HET FCM 65 HETNAM FCM (9aS)-8-acetyl-N-[(2-ethyl-4-fluoronaphthalen-1-yl)meth HETNAM 2 FCM yl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydr HETNAM 3 FCM odibenzo[b,d]furan-4-carboxamide FORMUL FCM C30 H26 F1 N1 O7 RESIDUE FCN 15 CONECT C1 4 C2 O P H1 CONECT C2 4 C1 C3 O H2 CONECT C3 4 C2 H31 H32 H33 CONECT O 2 C1 C2 CONECT P 4 C1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET FCN 15 HETSYN FCN 1,2-EPOXYPROPYLPHOSPHONIC ACID HETNAM FCN FOSFOMYCIN FORMUL FCN C3 H7 O4 P1 RESIDUE FCO 7 CONECT FE 3 C1 C2 C3 CONECT C1 2 FE N1 CONECT N1 1 C1 CONECT C2 2 FE N2 CONECT N2 1 C2 CONECT C3 2 FE O3 CONECT O3 1 C3 END HET FCO 7 HETNAM FCO CARBONMONOXIDE-(DICYANO) IRON FORMUL FCO C3 Fe1 N2 O1 RESIDUE FCP 53 CONECT C22 3 C17 C21 H22 CONECT C1 3 N2 N6 HL CONECT C5 3 C4 N6 N16 CONECT C4 3 C5 C3 HB CONECT C3 3 C4 N2 N7 CONECT C17 3 C22 C18 N16 CONECT C18 3 C17 C19 HE CONECT C19 3 C18 C20 HF CONECT C20 3 C19 C21 O23 CONECT N2 2 C1 C3 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 HD CONECT N16 3 C5 C17 HC CONECT C21 3 C22 C20 HA CONECT O23 2 C20 C24 CONECT C24 4 O23 C25 HA1 HB2 CONECT C11 3 C10 C12 HH CONECT C10 3 C11 C9 HI CONECT C9 3 C10 C8 F14 CONECT C8 3 N7 C9 C13 CONECT C12 3 C11 C13 HJ CONECT C13 3 C8 C12 F15 CONECT F14 1 C9 CONECT F15 1 C13 CONECT C25 4 C24 C26 O30 HG CONECT C26 4 C25 N27 HB1 HC2 CONECT N27 3 C26 C28 C29 CONECT C28 4 N27 HC1 HD2 HE3 CONECT C29 4 N27 HD1 HE2 HF3 CONECT O30 2 C25 HK CONECT H22 1 C22 CONECT HL 1 C1 CONECT HB 1 C4 CONECT HE 1 C18 CONECT HF 1 C19 CONECT HD 1 N7 CONECT HC 1 N16 CONECT HA 1 C21 CONECT HA1 1 C24 CONECT HB2 1 C24 CONECT HH 1 C11 CONECT HI 1 C10 CONECT HJ 1 C12 CONECT HG 1 C25 CONECT HB1 1 C26 CONECT HC2 1 C26 CONECT HC1 1 C28 CONECT HD2 1 C28 CONECT HE3 1 C28 CONECT HD1 1 C29 CONECT HE2 1 C29 CONECT HF3 1 C29 CONECT HK 1 O30 END HET FCP 53 HETNAM FCP (2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL HETNAM 2 FCP }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL FORMUL FCP C21 H23 F2 N5 O2 RESIDUE FCR 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 F1 F2 F3 CONECT O4 2 C4 H4 CONECT F1 1 C7 CONECT F2 1 C7 CONECT F3 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 O4 END HET FCR 16 HETNAM FCR ALPHA,ALPHA,ALPHA-TRIFLUORO-P-CRESOL FORMUL FCR C7 H5 F3 O1 RESIDUE FCT 65 CONECT O4 2 C1A HO4 CONECT C1A 4 O4 C2A O5A H1A CONECT C2A 4 C1A C3A F2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT F2A 1 C2A CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HOA6 CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HOB6 CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C4C HOC4 CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT HO4 1 O4 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HOA3 1 O3A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOB6 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC4 1 O4C CONECT HOC6 1 O6C END HET FCT 65 HETNAM FCT DEOXY-2-FLUORO-B-D-CELLOTRIOSIDE FORMUL FCT C18 H31 F1 O15 RESIDUE FCX 89 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1 H21 H22 CONECT C1 4 C2P F1 C2 H1 CONECT F1 1 C1 CONECT C2 3 C1 O1 O2 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H1 1 C1 CONECT HO2 1 O2 END HET FCX 89 HETNAM FCX ALPHA-FLUORO-CARBOXYMETHYLDETHIA COENZYME A COMPLEX FORMUL FCX C23 H37 F1 N7 O18 P3 RESIDUE FCY 14 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET FCY 14 HETNAM FCY FREE CYSTEINE FORMUL FCY C3 H7 N1 O2 S1 RESIDUE FD1 64 CONECT C65 3 C66 C64 C34 CONECT C66 3 C65 C61 H661 CONECT C64 3 C65 C63 H641 CONECT C63 3 C64 C62 H631 CONECT C62 3 C63 C61 H621 CONECT C61 3 C66 C62 C25 CONECT C25 3 C61 N43 N54 CONECT N43 3 C25 H431 H432 CONECT N54 2 C25 H541 CONECT C34 4 C65 C31 H341 H342 CONECT C31 4 C34 C35 N29 H311 CONECT C35 3 C31 O36 N81 CONECT O36 1 C35 CONECT N81 3 C35 C71 C75 CONECT C71 4 N81 C72 C91 H711 CONECT C72 4 C71 C40 H721 H722 CONECT C74 4 C75 C40 H741 H742 CONECT C75 4 N81 C74 H751 H752 CONECT C40 4 C72 C74 H401 H402 CONECT C91 3 C71 O92 O93 CONECT O92 2 C91 H921 CONECT O93 1 C91 CONECT N29 3 C31 S12 H291 CONECT S12 4 N29 O32 O33 C2 CONECT O32 1 S12 CONECT O33 1 S12 CONECT C2 3 S12 C3 C1 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C10 H41 CONECT C9 3 C10 C1 C8 CONECT C10 3 C4 C9 C5 CONECT C1 3 C2 C9 H11 CONECT C5 3 C10 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C9 C7 H81 CONECT H661 1 C66 CONECT H641 1 C64 CONECT H631 1 C63 CONECT H621 1 C62 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H541 1 N54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H711 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H921 1 O92 CONECT H291 1 N29 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 END HET FD1 64 HETNAM FD1 N-ALPHA-(2-NAPHTHYLSULFONYL)-N-(3-AMIDINO-L-PHENYLALANI HETNAM 2 FD1 NYL)-D-PIPECOLINIC ACID FORMUL FD1 C26 H28 N4 O5 S1 RESIDUE FD2 67 CONECT C65 3 C66 C64 C34 CONECT C66 3 C65 C61 H661 CONECT C64 3 C65 C63 H641 CONECT C63 3 C64 C62 H631 CONECT C62 3 C63 C61 H621 CONECT C61 3 C66 C62 C25 CONECT C25 3 C61 N43 N54 CONECT N43 3 C25 H431 H432 CONECT N54 2 C25 H541 CONECT C34 4 C65 C31 H341 H342 CONECT C31 4 C34 C35 N29 H311 CONECT C35 3 C31 O36 N81 CONECT O36 1 C35 CONECT N81 3 C35 C71 C75 CONECT C71 4 N81 C72 H711 H712 CONECT C72 4 C71 C40 H721 H722 CONECT C74 4 C75 C40 H741 H742 CONECT C75 4 N81 C74 H751 H752 CONECT C40 4 C72 C74 C48 H401 CONECT C48 3 C40 O49 O55 CONECT O49 1 C48 CONECT O55 2 C48 C99 CONECT C99 4 O55 H991 H992 H993 CONECT N29 3 C31 S12 H291 CONECT S12 4 N29 O32 O33 C2 CONECT O32 1 S12 CONECT O33 1 S12 CONECT C2 3 S12 C3 C1 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C10 H41 CONECT C9 3 C10 C1 C8 CONECT C10 3 C4 C9 C5 CONECT C1 3 C2 C9 H11 CONECT C5 3 C10 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C9 C7 H81 CONECT H661 1 C66 CONECT H641 1 C64 CONECT H631 1 C63 CONECT H621 1 C62 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H541 1 N54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H401 1 C40 CONECT H991 1 C99 CONECT H992 1 C99 CONECT H993 1 C99 CONECT H291 1 N29 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 END HET FD2 67 HETNAM FD2 N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANIN HETNAM 2 FD2 YL)ISOPIPECOLINIC ACID METHYL ESTER FORMUL FD2 C27 H30 N4 O5 S1 RESIDUE FD3 60 CONECT C65 3 C66 C64 C34 CONECT C66 3 C65 C61 H661 CONECT C64 3 C65 C63 H641 CONECT C63 3 C64 C62 H631 CONECT C62 3 C63 C61 H621 CONECT C61 3 C66 C62 C25 CONECT C25 3 C61 N43 N54 CONECT N43 3 C25 H431 H432 CONECT N54 2 C25 H541 CONECT C34 4 C65 C31 H341 H342 CONECT C31 4 C34 C35 N29 H311 CONECT C35 3 C31 O36 N81 CONECT O36 1 C35 CONECT N81 3 C35 C71 C75 CONECT C71 4 N81 C72 H711 H712 CONECT C72 4 C71 N40 H721 H722 CONECT C74 4 C75 N40 H741 H742 CONECT C75 4 N81 C74 H751 H752 CONECT N40 3 C72 C74 H401 CONECT N29 3 C31 S12 H291 CONECT S12 4 N29 O32 O33 C2 CONECT O32 1 S12 CONECT O33 1 S12 CONECT C2 3 S12 C3 C1 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C10 H41 CONECT C9 3 C10 C1 C8 CONECT C10 3 C4 C9 C5 CONECT C1 3 C2 C9 H11 CONECT C5 3 C10 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C9 C7 H81 CONECT H661 1 C66 CONECT H641 1 C64 CONECT H631 1 C63 CONECT H621 1 C62 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H541 1 N54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H401 1 N40 CONECT H291 1 N29 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 END HET FD3 60 HETNAM FD3 N-ALPHA-(2-NAPHTHYLSULFONYL)-3-AMIDINO-L-PHENYLALANINE HETNAM 2 FD3 PIPERAZIDE FORMUL FD3 C24 H27 N5 O3 S1 RESIDUE FD4 65 CONECT C65 3 C66 C64 C34 CONECT C66 3 C65 C61 H661 CONECT C64 3 C65 C63 H641 CONECT C63 3 C64 C62 H631 CONECT C62 3 C63 C61 H621 CONECT C61 3 C66 C62 C25 CONECT C25 3 C61 N43 N54 CONECT N43 3 C25 H431 H432 CONECT N54 2 C25 H541 CONECT C34 4 C65 C31 H341 H342 CONECT C31 4 C34 C35 N29 H311 CONECT C35 3 C31 O36 N81 CONECT O36 1 C35 CONECT N81 3 C35 C71 C75 CONECT C71 4 N81 C72 H711 H712 CONECT C72 4 C71 N40 H721 H722 CONECT C74 4 C75 N40 H741 H742 CONECT C75 4 N81 C74 H751 H752 CONECT N40 3 C72 C74 C48 CONECT N29 3 C31 S12 H291 CONECT S12 4 N29 O32 O33 C2 CONECT O32 1 S12 CONECT O33 1 S12 CONECT C2 3 S12 C3 C1 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C10 H41 CONECT C9 3 C10 C1 C8 CONECT C10 3 C4 C9 C5 CONECT C1 3 C2 C9 H11 CONECT C5 3 C10 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C9 C7 H81 CONECT C48 3 N40 O49 C55 CONECT O49 1 C48 CONECT C55 4 C48 H551 H552 H553 CONECT H661 1 C66 CONECT H641 1 C64 CONECT H631 1 C63 CONECT H621 1 C62 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H541 1 N54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H291 1 N29 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 END HET FD4 65 HETNAM FD4 N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANIN HETNAM 2 FD4 YL)-4-ACETYL-PIPERAZINE FORMUL FD4 C26 H29 N5 O4 S1 RESIDUE FD5 131 CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 OA1 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT N5 2 C4A C5A CONECT C6 3 C7 C5A H6 CONECT C7 3 C6 C8 C7M CONECT C8 3 C7 C9 C8M CONECT C9 3 C8 C9A H9 CONECT C01 3 CAA CAC SAK CONECT C1' 4 N10 C2' H11 H12 CONECT C10 3 N1 N10 C4A CONECT N10 3 C1' C10 C9A CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H21 CONECT O2' 2 C2' H20 CONECT O2P 2 P H2P CONECT C3' 4 C2' O3' C4' H31 CONECT O3' 2 C3' H30 CONECT O3P 2 P H3P CONECT C4' 4 C3' O4' C5' H41 CONECT O4' 2 C4' H40 CONECT C4A 3 C4 N5 C10 CONECT C5' 4 C4' O5' H51 H52 CONECT O5' 2 P C5' CONECT C5A 3 N5 C6 C9A CONECT C7M 4 C7 H71 H72 H73 CONECT C8M 4 C8 H81 H82 H83 CONECT C9A 3 C9 N10 C5A CONECT CA1 4 OA1 CBM HA1 HA2 CONECT OA1 2 N3 CA1 CONECT CAA 3 C01 CAF HAA CONECT CAC 3 C01 CAD NAN CONECT CAD 3 CAC CAE OAX CONECT CAE 3 CAD CAF CAG CONECT CAF 3 CAA CAE CAJ CONECT CAG 3 CAE CAH NAP CONECT CAH 3 CAG CAI NAM CONECT CAI 3 CAH CAJ SAL CONECT CAJ 3 CAF CAI HAJ CONECT SAK 4 C01 OAO OAP OAQ CONECT SAL 4 CAI OAR OAS OAT CONECT NAM 3 CAH NAV HNAM CONECT NAN 3 CAC NAU HNAN CONECT OAO 2 SAK HOAO CONECT NAP 3 CAG HNAP HNAA CONECT OAP 2 SAK HOAP CONECT OAQ 2 SAK HOAQ CONECT OAR 2 SAL HOAR CONECT OAS 2 SAL HOAS CONECT OAT 2 SAL HOAT CONECT NAU 3 NAN CAX HNAU CONECT NAV 3 NAM CAW HNAV CONECT CAW 3 NAV CAY CBC CONECT CAX 3 NAU CBD CBH CONECT OAX 2 CAD HOAX CONECT CAY 3 CAW CAZ HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB SBI CONECT CBB 3 CBA CBC HBB CONECT CBC 3 CAW CBB HBC CONECT CBD 3 CAX CBE HBD CONECT CBE 3 CBD CBF HBE CONECT CBF 3 CBE CBG SBJ CONECT CBG 3 CBF CBH HBG CONECT CBH 3 CAX CBG HBH CONECT SBI 4 CBA OBK OBL CBM CONECT SBJ 4 CBF OBN OBO CBP CONECT OBK 2 SBI HOBK CONECT OBL 2 SBI HOBL CONECT CBM 4 CA1 SBI HBM HBMA CONECT OBN 2 SBJ HOBN CONECT OBO 2 SBJ HOBO CONECT CBP 4 SBJ HBP HBPA HBPB CONECT HAA 1 CAA CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HAJ 1 CAJ CONECT HOBK 1 OBK CONECT HOBL 1 OBL CONECT HNAM 1 NAM CONECT HBM 1 CBM CONECT HA1 1 CA1 CONECT HBMA 1 CBM CONECT HNAN 1 NAN CONECT HOBN 1 OBN CONECT HOAO 1 OAO CONECT HOBO 1 OBO CONECT HOAP 1 OAP CONECT HBP 1 CBP CONECT HNAP 1 NAP CONECT HBPA 1 CBP CONECT HNAA 1 NAP CONECT HBPB 1 CBP CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HOAS 1 OAS CONECT HOAT 1 OAT CONECT HNAU 1 NAU CONECT HNAV 1 NAV CONECT HOAX 1 OAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C1' CONECT H12 1 C1' CONECT H21 1 C2' CONECT H31 1 C3' CONECT H51 1 C5' CONECT H52 1 C5' CONECT H20 1 O2' CONECT H30 1 O3' CONECT H40 1 O4' CONECT H41 1 C4' CONECT H71 1 C7M CONECT H72 1 C7M CONECT H73 1 C7M CONECT H81 1 C8M CONECT H82 1 C8M CONECT H83 1 C8M CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT HA2 1 CA1 END HET FD5 131 HETSYN FD5 FAD DERIVATIVE HETNAM FD5 [5-[3-[2-[[4-[2-[1-azanyl-7-[2-[4-[methyl-bis(oxidanyl) HETNAM 2 FD5 -$l^{4}-sulfanyl]phenyl]hydrazinyl]-8-oxidanyl-3,6-bis[ HETNAM 3 FD5 tris(oxidanyl)-$l^{4}-sulfanyl]naphthalen-2-yl]hydrazin HETNAM 4 FD5 yl]phenyl]-bis(oxidanyl)-$l^{4}-sulfanyl]ethoxy]-7,8-di HETNAM 5 FD5 methyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2, HETNAM 6 FD5 3,4-tris(oxidanyl)pentyl] dihydrogen phosphate FORMUL FD5 C42 H54 N9 O21 P1 S4 RESIDUE FD8 40 CONECT N 3 C8 C9 HN CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT O1 1 C8 CONECT C2 3 C1 C3 C7 CONECT F2 1 C1 CONECT O2 2 C13 C15 CONECT C3 3 C2 C4 C8 CONECT F3 1 C1 CONECT C4 3 C3 C5 H4 CONECT F4 1 C16 CONECT C5 3 C4 C6 H5 CONECT F5 1 C17 CONECT C6 3 C5 C7 H6 CONECT F6 1 C18 CONECT C7 3 C2 C6 H7 CONECT F7 1 C19 CONECT C8 3 N O1 C3 CONECT F8 1 C20 CONECT C9 3 N C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 O2 C12 C14 CONECT C14 3 C9 C13 H14 CONECT C15 3 O2 C16 C20 CONECT C16 3 F4 C15 C17 CONECT C17 3 F5 C16 C18 CONECT C18 3 F6 C17 C19 CONECT C19 3 F7 C18 C20 CONECT C20 3 F8 C15 C19 CONECT HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 END HET FD8 40 HETNAM FD8 N-[3-(pentafluorophenoxy)phenyl]-2-(trifluoromethyl)ben HETNAM 2 FD8 zamide FORMUL FD8 C20 H9 F8 N1 O2 RESIDUE FDA 88 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 3 C4X C5X HN5 CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 PA P CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P END HET FDA 88 HETNAM FDA DIHYDROFLAVINE-ADENINE DINUCLEOTIDE FORMUL FDA C27 H35 N9 O15 P2 RESIDUE FDB 20 CONECT CAA 4 CAH HAA HAAA HAAB CONECT NAB 3 CAI HNAB HNAA CONECT OAC 1 CAJ CONECT CAD 3 NAF CAH HAD CONECT NAE 2 CAI CAK CONECT NAF 3 CAD CAK HNAF CONECT NAG 3 CAI CAJ HNAG CONECT CAH 3 CAA CAD CAL CONECT CAI 3 NAB NAE NAG CONECT CAJ 3 OAC NAG CAL CONECT CAK 3 NAE NAF CAL CONECT CAL 3 CAH CAJ CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAD 1 CAD CONECT HNAF 1 NAF CONECT HNAG 1 NAG END HET FDB 20 HETNAM FDB 2-amino-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one FORMUL FDB C7 H8 N4 O1 RESIDUE FDC 50 CONECT O1 3 FE1 C1 HO1 CONECT O2 3 FE1 C5 HO2 CONECT O3 4 FE1 FE2 C9 HO3 CONECT O4 4 FE1 C3 FE2 HO4 CONECT O5 3 FE1 C6 HO5 CONECT O6 1 C5 CONECT O7 1 C1 CONECT O8 1 C6 CONECT C1 4 O1 O7 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O4 C2 C4 C6 CONECT C4 4 C3 C7 H41 H42 CONECT C5 4 O2 O6 C8 H5 CONECT C6 4 O5 O8 C3 H6 CONECT C7 4 C4 O10 O12 H7 CONECT C8 4 C5 C9 H81 H82 CONECT C9 4 O3 C8 C10 C11 CONECT O9 3 FE2 C12 HO9 CONECT O10 3 FE2 C7 H10O CONECT O11 3 FE2 C11 H11O CONECT O12 1 C7 CONECT C10 4 C9 C12 H101 H102 CONECT C11 4 C9 O11 O13 H11 CONECT C12 4 O9 C10 O14 H12 CONECT O13 1 C11 CONECT O14 1 C12 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 CONECT H10O 1 O10 CONECT H11O 1 O11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET FDC 50 HETSYN FDC DINUCLEAR FERRIC CITRATE HETNAM FDC IRON(III) DICITRATE FORMUL FDC C12 H22 Fe2 O14 RESIDUE FDD 73 CONECT O2D 1 CGD CONECT CGD 3 O2D O1D CBD CONECT O1D 2 CGD H1D CONECT CBD 4 CGD CAD HBD1 HBD2 CONECT CAD 4 CBD C3D HAD1 HAD2 CONECT C3D 3 CAD C2D C4D CONECT C2D 3 C3D CMD C1D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C4D 3 C3D CHA ND CONECT CHA 3 C4D C1A HHA CONECT ND 3 C4D C1D FE CONECT C1D 3 C2D ND CHD CONECT CHD 3 C1D C4C HHD CONECT C4C 3 CHD C3C NC CONECT C3C 3 C4C CMF C2C CONECT CMF 4 C3C HMF1 HMF2 HMF3 CONECT C2C 3 C3C CMC C1C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT FE 4 ND NA NC NB CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT NC 3 C4C FE C1C CONECT C1C 3 C2C NC CHC CONECT CHC 3 C1C C4B HHC CONECT C4B 3 CHC C3B NB CONECT C3B 3 C4B CME C2B CONECT CME 4 C3B HME1 HME2 HME3 CONECT C2B 3 C3B CMB C1B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT NB 3 FE C4B C1B CONECT C1B 3 C2B NB CHB CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C3A 3 C4A CMA C2A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C2A 3 C1A C3A CAA CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT H1D 1 O1D CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HHA 1 CHA CONECT HHD 1 CHD CONECT HMF1 1 CMF CONECT HMF2 1 CMF CONECT HMF3 1 CMF CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HHC 1 CHC CONECT HME1 1 CME CONECT HME2 1 CME CONECT HME3 1 CME CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HHB 1 CHB CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O1A END HET FDD 73 HETNAM FDD FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX FORMUL FDD C32 H32 Fe1 N4 O4 5+ RESIDUE FDE 67 CONECT CHA 3 C1A C4D HHA CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT C3A 3 C2A CMA C4A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C4A 3 C3A NA CHB CONECT NA 3 C1A C4A FE CONECT CHB 3 C4A C1B HHB CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B CME C4B CONECT CME 4 C3B HME1 HME2 HME3 CONECT C4B 3 C3B NB CHC CONECT NB 3 C1B C4B FE CONECT CHC 3 C4B C1C HHC CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C CMF C4C CONECT CMF 4 C3C HMF1 HMF2 HMF3 CONECT C4C 3 C3C NC CHD CONECT NC 3 C1C C4C FE CONECT CHD 3 C4C C1D HHD CONECT C1D 3 CHD C2D ND CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C2D CAD C4D CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT C4D 3 CHA C3D ND CONECT ND 3 C1D C4D FE CONECT FE 4 NA NB NC ND CONECT HHA 1 CHA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O1A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HHB 1 CHB CONECT H2B 1 C2B CONECT HME1 1 CME CONECT HME2 1 CME CONECT HME3 1 CME CONECT HHC 1 CHC CONECT H2C 1 C2C CONECT HMF1 1 CMF CONECT HMF2 1 CMF CONECT HMF3 1 CMF CONECT HHD 1 CHD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D END HET FDE 67 HETNAM FDE FE(III) DEUTEROPORPHYRIN IX FORMUL FDE C30 H28 Fe1 N4 O4 RESIDUE FDF 52 CONECT PA 4 O1 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 PA C1 CONECT O1A 2 PA HO1A CONECT O1B 2 PB HO1B CONECT C2 3 C1 C3 H2 CONECT O2A 1 PA CONECT O2B 1 PB CONECT C3 3 C2 C4 C5 CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 C11 H9 H9A CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C9 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 F2 H14 H14A CONECT C15 4 C13 F1 H15 H15A CONECT F1 1 C15 CONECT F2 1 C14 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT H2 1 C2 CONECT HO3B 1 O3B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 END HET FDF 52 HETNAM FDF (2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca- HETNAM 2 FDF 2,6,10-trien-1-yl trihydrogen diphosphate FORMUL FDF C15 H26 F2 O7 P2 RESIDUE FDG 38 CONECT P 4 O5' OP1 OP3 OP2 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' F2' C3' H2' CONECT F2' 1 C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN7 1 N7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT OP2 2 P HOP2 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 END HET FDG 38 HETNAM FDG 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin HETNAM 2 FDG ofuranosyl)-7,9-dihydro-1H-purine-6,8-dione FORMUL FDG C10 H13 F1 N5 O8 P1 RESIDUE FDI 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N32 CONECT C3 3 C2 C4 N13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C10 3 C5 O11 O12 CONECT O11 2 C10 H11 CONECT O12 1 C10 CONECT N13 3 C3 C14 H13 CONECT C14 3 N13 C15 O16 CONECT C15 4 C14 C17 C24 H15 CONECT O16 1 C14 CONECT C17 4 C15 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C24 4 C15 C26 H241 H242 CONECT C26 4 C24 H261 H262 H263 CONECT N32 3 C2 C33 H32 CONECT C33 3 N32 C34 O38 CONECT C34 4 C33 H341 H342 H343 CONECT O38 1 C33 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 O11 CONECT H13 1 N13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H32 1 N32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET FDI 41 HETNAM FDI 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC A HETNAM 2 FDI CID FORMUL FDI C15 H20 N2 O4 RESIDUE FDL 48 CONECT CAL 4 CAD H1 H2 H3 CONECT CAD 3 CAL CAC CAE CONECT CAC 3 CAD CAB H4 CONECT CAB 3 CAC OAK OAA CONECT OAK 1 CAB CONECT OAA 2 CAB CAF CONECT CAF 3 OAA CAG CAE CONECT CAG 3 CAF CAJ H5 CONECT CAE 3 CAD CAF CAH CONECT CAH 3 CAE CAI H6 CONECT CAI 3 CAH CAJ H7 CONECT CAJ 3 CAG CAI NAM CONECT NAM 3 CAJ C H8 CONECT C 3 NAM O CA CONECT O 1 C CONECT CA 4 C N CB H9 CONECT N 3 CA H10 H11 CONECT CB 4 CA CAS H13 H14 CONECT CAS 4 CB CAT H15 H16 CONECT CAT 4 CAS CAU H17 H18 CONECT CAU 4 CAT NAV H19 H20 CONECT NAV 3 CAU CAW H21 CONECT CAW 3 NAV OAY CAX CONECT OAY 1 CAW CONECT CAX 4 CAW H22 H23 H24 CONECT H1 1 CAL CONECT H2 1 CAL CONECT H3 1 CAL CONECT H4 1 CAC CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAI CONECT H8 1 NAM CONECT H9 1 CA CONECT H10 1 N CONECT H11 1 N CONECT H13 1 CB CONECT H14 1 CB CONECT H15 1 CAS CONECT H16 1 CAS CONECT H17 1 CAT CONECT H18 1 CAT CONECT H19 1 CAU CONECT H20 1 CAU CONECT H21 1 NAV CONECT H22 1 CAX CONECT H23 1 CAX CONECT H24 1 CAX END HET FDL 48 HETNAM FDL N~6~-acetyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-lysina HETNAM 2 FDL mide FORMUL FDL C18 H23 N3 O4 RESIDUE FDM 35 CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 HC61 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN31 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C7 4 C5 HC71 HC72 HC73 CONECT O4' 2 C1' C4' CONECT F 1 C3' CONECT C1' 4 N1 O4' C2' H1'1 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 F C2' C4' H3'1 CONECT C4' 4 O4' C3' C5' H4'1 CONECT O5' 2 C5' P1 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT P1 4 O5' OP2 OP1 OP3 CONECT OP2 2 P1 HP31 CONECT OP1 1 P1 CONECT OP3 2 P1 HP21 CONECT HC61 1 C6 CONECT HN31 1 N3 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HP31 1 OP2 CONECT HP21 1 OP3 END HET FDM 35 HETSYN FDM PHOSPHORIC ACID MONO-[3-FLUORO-5-(5-METHYL-2,4-DIOXO-3, HETSYN 2 FDM 4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYRO-FURAN-2-YLMETHYL HETSYN 3 FDM ] ESTER HETNAM FDM 3'-FLUORO-3'-DEOXYTHYMIDINE MONOPHOSPHATE FORMUL FDM C10 H14 F1 N2 O7 P1 RESIDUE FDN 35 CONECT F13 1 C13 CONECT C13 3 F13 C12 C8 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 F11 C10 CONECT F11 1 C11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 C5 CONECT C5 4 C8 C7 O4 C6 CONECT C7 4 C5 H71 H72 H73 CONECT O4 2 C5 C3 CONECT C3 3 O4 O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C6 N1 CONECT C6 3 C5 N2 O6 CONECT O6 1 C6 CONECT N1 3 N2 C21 HN1 CONECT C21 3 N1 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN1 1 N1 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET FDN 35 HETSYN FDN 5-(2,4-DIFLUORO-PHENYL)-5-METHYL-3-PHENYLAMINO-OXAZOLID HETSYN 2 FDN INE-2,4-DIONE HETNAM FDN (5S)-3-ANILINO-5-(2,4-DIFLUOROPHENYL)-5-METHYL-1,3-OXAZ HETNAM 2 FDN OLIDINE-2,4-DIONE FORMUL FDN C16 H12 F2 N2 O3 RESIDUE FDP 34 CONECT P1 4 O1P O2P O3P O2 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 P1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET FDP 34 HETNAM FDP FRUCTOSE-2,6-DIPHOSPHATE FORMUL FDP C6 H14 O12 P2 RESIDUE FDQ 32 CONECT P1 4 O1P O2P O3P C21 CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT C21 4 P1 C2 H211 H212 CONECT C2 4 C21 C3 O5 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H211 1 C21 CONECT H212 1 C21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET FDQ 32 HETNAM FDQ D-GLUCO-2,5-ANHYDRO-1-DEOXY-1-PHOSPHONOHEXITOL-6-PHOSPH HETNAM 2 FDQ ATE FORMUL FDQ C6 H14 O10 P2 RESIDUE FDR 24 CONECT CAA 4 CAI HAA HAAA HAAB CONECT OAB 1 CAL CONECT CAC 4 CAD CAE HAC HACA CONECT CAD 4 CAC CAJ HAD HADA CONECT CAE 4 CAC CAK HAE HAEA CONECT NAF 2 CAI CAM CONECT NAG 3 CAI CAL HNAG CONECT SAH 2 CAJ CAM CONECT CAI 3 CAA NAF NAG CONECT CAJ 3 CAD SAH CAK CONECT CAK 3 CAE CAJ CAN CONECT CAL 3 OAB NAG CAN CONECT CAM 3 NAF SAH CAN CONECT CAN 3 CAK CAL CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HNAG 1 NAG END HET FDR 24 HETNAM FDR 2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2, HETNAM 2 FDR 3-d]pyrimidin-4-one FORMUL FDR C10 H10 N2 O1 S1 RESIDUE FDS 39 CONECT C1 3 O1 C2 C13 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O2 C11 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O3 C7 CONECT O3 2 C6 HO3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 C14 H10 CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C19 O4 O5 CONECT O4 1 C20 CONECT O5 2 C20 HO5 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO5 1 O5 END HET FDS 39 HETNAM FDS FLUORESCIN FORMUL FDS C20 H14 O5 RESIDUE FDT 28 CONECT C1 3 C2 N8 H1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 O7 H3 CONECT C5 4 C2 S6 C10 H5 CONECT S6 2 C5 C11 CONECT O7 1 C3 CONECT N8 3 C1 C9 HN8 CONECT C9 3 N8 C11 C12 CONECT C10 3 C5 C14 N16 CONECT C11 3 S6 C9 H11 CONECT C12 3 C9 O13 O15 CONECT O13 2 C12 H13 CONECT C14 3 C10 N18 H14 CONECT O15 1 C12 CONECT N16 2 C10 N17 CONECT N17 2 N16 N18 CONECT N18 3 C14 N17 C19 CONECT C19 4 N18 H191 H192 H193 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H13 1 O13 CONECT H14 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET FDT 28 HETSYN FDT 7-(1-METHYL-1,2,3-TRIAZOL-4-YL)-6-FORMYL-2,7-DIHYDRO-[1 HETSYN 2 FDT ,4]THIAZEPINE-3-CARBOXYLIC ACID, BRL42715, C6-(N1-METHY HETSYN 3 FDT L-1,2,3-TRIAZOLYLMETHYLENE)PENEM HETNAM FDT (7R)-6-FORMYL-7-(1-METHYL-1H-1,2,3-TRIAZOL-4-YL)-4,7-DI HETNAM 2 FDT HYDRO-1,4-THIAZEPINE-3-CARBOXYLIC ACID FORMUL FDT C10 H10 N4 O3 S1 RESIDUE FDU 30 CONECT O01 2 C03 H1 CONECT C03 4 O01 C06 H2 H3 CONECT C06 4 C03 O08 C09 H4 CONECT O08 2 C06 C16 CONECT C09 4 C06 O11 C13 H5 CONECT O11 2 C09 H6 CONECT C13 4 C09 F15 C16 H7 CONECT F15 1 C13 CONECT C16 4 O08 C13 N18 H8 CONECT N18 3 C16 C19 C26 CONECT C19 3 N18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C23 H9 CONECT C23 3 N21 O24 C25 CONECT O24 1 C23 CONECT C25 3 C23 C26 C28 CONECT C26 3 N18 C25 H10 CONECT C28 2 C25 C29 CONECT C29 2 C28 H11 CONECT H1 1 O01 CONECT H2 1 C03 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C09 CONECT H6 1 O11 CONECT H7 1 C13 CONECT H8 1 C16 CONECT H9 1 N21 CONECT H10 1 C26 CONECT H11 1 C29 END HET FDU 30 HETSYN FDU (2'S)-2'-DEOXY-2'-FLUORO-5-ETHYNYLURIDINE HETNAM FDU 1-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-5-ethynylp HETNAM 2 FDU yrimidine-2,4(1H,3H)-dione FORMUL FDU C11 H11 F1 N2 O5 RESIDUE FE 1 END HET FE 1 HETNAM FE FE (III) ION FORMUL FE Fe1 3+ RESIDUE FE1 59 CONECT OAZ 1 CAU CONECT CAU 3 OAZ NAV CAT CONECT NAV 3 CAU CAW CBA CONECT CAW 4 NAV CAX HAW1 HAW2 CONECT CAX 4 CAW CBC HAX1 HAX2 CONECT CBA 4 NAV CBB HBA1 HBA2 CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 4 CAX CBB CBD HBC CONECT CBD 3 CBC OBG OBE CONECT OBG 1 CBD CONECT OBE 2 CBD CBF CONECT CBF 4 OBE HBF1 HBF2 HBF3 CONECT CAT 3 CAU CAS CAL CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAJ HAR CONECT CAJ 3 CAR CAK N10 CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAT CAK HAL CONECT N10 3 CAJ CAB C9 CONECT CAB 4 N10 HAB1 HAB2 HAB3 CONECT C9 4 N10 C6 H91 H92 CONECT C6 3 C9 N5 C7 CONECT N5 2 C6 C4A CONECT C4A 3 N5 C8A C4 CONECT C8A 3 C4A N8 N1 CONECT N8 2 C8A C7 CONECT C7 3 C6 N8 H7 CONECT C4 3 C4A N4 N3 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 2 C8A C2 CONECT N2 3 C2 HN21 HN22 CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC 1 CBC CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBF3 1 CBF CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET FE1 59 HETSYN FE1 903R HETNAM FE1 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL) HETNAM 2 FE1 AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE FORMUL FE1 C22 H26 N8 O3 RESIDUE FE2 1 END HET FE2 1 HETNAM FE2 FE (II) ION FORMUL FE2 Fe1 2+ RESIDUE FE3 23 CONECT N 3 CA HN HNA CONECT CA 4 N CB H1A H2A CONECT CB 4 CA CG H1B H2B CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CLD1 CE1 CONECT CLD1 1 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CF CONECT CF 3 CZ OF1 OF2 CONECT OF1 1 CF CONECT OF2 2 CF HOF2 CONECT HN 1 N CONECT H1A 1 CA CONECT H2A 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HNA 1 N CONECT HOF2 1 OF2 END HET FE3 23 HETNAM FE3 4-(2-aminoethyl)-3-chlorobenzoic acid FORMUL FE3 C9 H10 Cl1 N1 O2 RESIDUE FE9 66 CONECT O2 1 C2 CONECT C1F 2 FE O1F CONECT O1F 1 C1F CONECT C2F 2 FE O2F CONECT O2F 1 C2F CONECT C8 3 FE O18 C7 CONECT O18 1 C8 CONECT C7 4 C8 C6 H8 H1 CONECT C6 3 C7 N1 C5 CONECT N1 3 FE C6 C2 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H9 H10 H11 CONECT C4 3 C5 C3 O3P CONECT C3 3 C4 C3M C2 CONECT C3M 4 C3 H12 H13 H14 CONECT C2 3 O2 N1 C3 CONECT O3P 2 C4 P1 CONECT P1 4 O3P O1P O2P O5' CONECT O1P 1 P1 CONECT O2P 2 P1 H15 CONECT O5' 2 P1 C5' CONECT C5' 4 O5' C4' H16 H17 CONECT C4' 4 C5' O4' C3' H18 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9A H19 CONECT C2' 4 C1' O2' C3' H20 CONECT O2' 2 C2' H21 CONECT C3' 4 C4' C2' O3' H22 CONECT O3' 2 C3' H23 CONECT N9A 3 C1' C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N2A N1A CONECT N2A 3 C2A H24 H25 CONECT N1A 3 C2A C6A H26 CONECT C6A 3 N1A O6A C5A CONECT O6A 1 C6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H27 CONECT H8 1 C7 CONECT H9 1 C5M CONECT H10 1 C5M CONECT H11 1 C5M CONECT H12 1 C3M CONECT H13 1 C3M CONECT H14 1 C3M CONECT H15 1 O2P CONECT H16 1 C5' CONECT H17 1 C5' CONECT H18 1 C4' CONECT H19 1 C1' CONECT H20 1 C2' CONECT H21 1 O2' CONECT H22 1 C3' CONECT H23 1 O3' CONECT H24 1 N2A CONECT H25 1 N2A CONECT H26 1 N1A CONECT H27 1 C8A CONECT H1 1 C7 CONECT O1 2 FE H2 CONECT S1 2 FE HS1 CONECT HS1 1 S1 CONECT H2 1 O1 END HET FE9 66 HETNAM FE9 iron-guanylyl pyridinol cofactor FORMUL FE9 C21 H23 Fe1 N6 O13 P1 S1 4+ RESIDUE FEA 6 CONECT FE1 1 O CONECT FE2 2 O NA CONECT O 2 FE1 FE2 CONECT NA 2 FE2 NB CONECT NB 2 NA NC CONECT NC 1 NB END HET FEA 6 HETNAM FEA MONOAZIDO-MU-OXO-DIIRON FORMUL FEA Fe2 N3 O1 RESIDUE FEB 90 CONECT N1 3 C2 C11 HN1 CONECT C2 4 N1 C3 C5 H2 CONECT C3 4 C2 O4 H3 H3A CONECT O4 2 C3 HO4 CONECT C5 4 C2 C6 H5 H5A CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT N9 3 C10 C20 HN9 CONECT C10 4 N9 C11 C13 H10 CONECT C11 3 N1 C10 O12 CONECT O12 1 C11 CONECT C13 4 C10 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 HN17 HN1A CONECT N18 3 C19 C38 HN18 CONECT C19 4 N18 C20 C22 H19 CONECT C20 3 N9 C19 O21 CONECT O21 1 C20 CONECT C22 4 C19 C23 H22 H22A CONECT C23 3 C22 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 HN25 HN2A CONECT C26 4 C27 C29 H26 H26A CONECT C27 4 C26 C36 O37 H27 CONECT C28 4 C29 C35 H28 H28A CONECT C29 4 C26 C28 H29 H29A CONECT C30 4 C31 H30 H30A H30B CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C28 C34 H35 H35A CONECT C36 4 C27 C38 H36 H36A CONECT O37 2 C27 HO37 CONECT C38 3 N18 C36 O49 CONECT O49 1 C38 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HO37 1 O37 END HET FEB 90 HETSYN FEB Fellutamide B, bound form HETNAM FEB N~2~-[(3R)-3-hydroxydodecanoyl]-L-asparaginyl-N~1~-[(1S HETNAM 2 FEB )-1-(hydroxymethyl)-3-methylbutyl]-L-glutamamide FORMUL FEB C27 H51 N5 O7 RESIDUE FEC 85 CONECT O1A 2 CGA H1A CONECT CGA 3 O1A O2A CBA CONECT O2A 1 CGA CONECT CBA 4 CGA CAA HBA1 HBA2 CONECT CAA 4 CBA C3A HAA1 HAA2 CONECT C3A 3 CAA C2A C4A CONECT C2A 3 C3A C1A CMA CONECT C1A 3 C2A CHA NA CONECT CHA 3 C1A C4D HHA CONECT C4D 3 CHA ND C3D CONECT ND 3 C4D C1D FE CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 CHD C3C NC CONECT C3C 3 C4C C2C CMC CONECT C2C 3 C3C C1C CAC CONECT C1C 3 C2C CHC NC CONECT CHC 3 C1C C4B HHC CONECT C4B 3 CHC C3B NB CONECT C3B 3 C4B C2B CAB CONECT C2B 3 C3B C1B CMB CONECT C1B 3 C2B NB CHB CONECT NB 3 C4B C1B FE CONECT FE 4 ND NB NA NC CONECT NA 3 C1A FE C4A CONECT C4A 3 C3A NA CHB CONECT CHB 3 C1B C4A HHB CONECT NC 3 C4C C1C FE CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CGB HBB1 HBB2 CONECT CGB 3 CBB O1B O2B CONECT O1B 1 CGB CONECT O2B 2 CGB H2B CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CGC 3 CBC O1C O2C CONECT O1C 1 CGC CONECT O2C 2 CGC H2C CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT H1A 1 O1A CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HHA 1 CHA CONECT HHD 1 CHD CONECT HHC 1 CHC CONECT HHB 1 CHB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H2B 1 O2B CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT H2C 1 O2C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA END HET FEC 85 HETSYN FEC FE-COPROPORPHYRIN III HETNAM FEC 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACI HETNAM 2 FEC D FERROUS COMPLEX FORMUL FEC C36 H36 Fe1 N4 O8 2+ RESIDUE FED 89 CONECT O2A 2 PA HOA2 CONECT PA 4 O2A O1A O5B O3P CONECT O1A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B C3B O4B H4B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 C2B N9A O4B H1B CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H61A H62A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT O4B 2 C4B C1B CONECT O3P 2 PA P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HO4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' N10 H1'1 H1'2 CONECT N10 3 C1' C10 C9A CONECT C10 3 N10 N1 C4X CONECT N1 2 C10 C2 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C9A 3 N10 C9 C5X CONECT C9 3 C9A C8 H9 CONECT C8 3 C9 C8M C7 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C7 3 C8 C7M C6 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C6 3 C7 C5X H6 CONECT C5X 3 C9A C6 N5 CONECT N5 3 C5X C4X HN5 CONECT C4X 4 C10 N5 O4X C4 CONECT O4X 2 C4X HO4X CONECT C4 3 C4X N3 O4 CONECT N3 3 C2 C4 HN3 CONECT O4 1 C4 CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H9 1 C9 CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT H6 1 C6 CONECT HN5 1 N5 CONECT HO4X 1 O4X CONECT HN3 1 N3 END HET FED 89 HETNAM FED [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 FED etrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy- HETNAM 3 FED 5-[(4aR)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tet HETNAM 4 FED rahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen dip HETNAM 5 FED hosphate (non-preferred name) FORMUL FED C27 H35 N9 O16 P2 RESIDUE FEE 126 CONECT N2 3 CAA C2 HN2 CONECT C3 4 C4 C2 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT C1 4 C2 O1A H1 H1A CONECT CAX 4 CAW HAX HAXA HAXB CONECT CAW 4 CAX CAV HAW HAWA CONECT CAV 4 CAW CAU HAV HAVA CONECT CAU 4 CAV CAT HAU HAUA CONECT CAT 4 CAU CAS HAT HATA CONECT CAS 4 CAT CAR HAS HASA CONECT CAR 4 CAS CAQ HAR HARA CONECT CAQ 4 CAR CAP HAQ HAQA CONECT CAP 4 CAQ CAO HAP HAPA CONECT CAO 4 CAP CAN HAO HAOA CONECT CAN 4 CAO CAM HAN HANA CONECT CAM 4 CAN CAL HAM HAMA CONECT CAL 4 CAM CAK HAL HALA CONECT CAK 4 CAL CAJ HAK HAKA CONECT CAJ 4 CAK CAI HAJ HAJA CONECT CAI 4 CAJ CAH HAI HAIA CONECT CAH 4 CAI CAG HAH HAHA CONECT CAG 4 CAH CAF HAG HAGA CONECT CAF 4 CAG CAE HAF HAFA CONECT CAE 4 CAF CAD HAE HAEA CONECT CAD 4 CAE CAC HAD HADA CONECT CAC 4 CAD CAB HAC HACA CONECT CAB 4 CAC CAA HAB HABA CONECT CAA 3 N2 CAB OAA CONECT OAA 1 CAA CONECT C2 4 N2 C3 C1 H2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O1A 2 C1 C1A CONECT C1A 4 O1A O6A C2A H1AA CONECT O6A 2 C1A C5M CONECT C5M 4 O6A C6A C4A H5M CONECT C6A 4 C5M O5A H6AA H6AB CONECT O5A 2 C6A HO5A CONECT C4A 4 C5M O4A C3A H4A CONECT O4A 2 C4A HO4A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HO3A CONECT C2A 4 C1A C3A O2A H2A CONECT O2A 2 C2A HO2A CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1AA 1 C1A CONECT H5M 1 C5M CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HO5A 1 O5A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H2A 1 C2A CONECT HO2A 1 O2A END HET FEE 126 HETNAM FEE N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2 HETNAM 2 FEE ,3-dihydroxyoctyl}tetracosanamide FORMUL FEE C39 H77 N1 O9 RESIDUE FEF 46 CONECT OAV 1 CAT CONECT CAT 3 OAV CAR NAU CONECT CAR 3 CAT CAS CAI CONECT CAS 3 CAR CAX CAW CONECT CAX 3 CAS CAY HAX CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CAW HBA CONECT CAW 3 CAS CBA NAU CONECT NAU 3 CAT CAW HAU CONECT CAI 3 CAR CAG NAH CONECT CAG 3 CAI CAD NAJ CONECT CAD 3 CAG CAC CAE CONECT CAC 3 CAD CAA HAC CONECT CAA 3 CAC CAB HAA CONECT CAB 3 CAA CAF HAB CONECT CAF 3 CAB CAE HAF CONECT CAE 3 CAD CAF NAH CONECT NAH 3 CAI CAE HN1 CONECT NAJ 2 CAG OAK CONECT OAK 2 NAJ CAL CONECT CAL 4 OAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM OAQ CAO HAN CONECT OAQ 2 CAN HAQ CONECT CAO 4 CAN OAP HAO1 HAO2 CONECT OAP 2 CAO HAP CONECT HAU 1 NAU CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAF 1 CAF CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN 1 CAN CONECT HAQ 1 OAQ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP 1 OAP CONECT HN1 1 NAH END HET FEF 46 HETNAM FEF (2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4 HETNAM 2 FEF -DIHYDROXYBUTYL]OXIME} FORMUL FEF C20 H19 N3 O4 RESIDUE FEG 60 CONECT N1 2 C2 C6 CONECT C2 3 N1 O2 C3 CONECT O2 2 C2 H25 CONECT C3 3 C2 C3M C4 CONECT C3M 4 C3 H3M H3MA H3MB CONECT C4 3 C3 C5 O3P CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C6 3 N1 C5 C7 CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 O28 O18 CONECT O28 1 C8 CONECT O18 2 C8 H20 CONECT O3P 2 C4 P1 CONECT P1 4 O3P O1P O2P O5S CONECT O1P 1 P1 CONECT O2P 2 P1 H24 CONECT O5S 2 P1 C5S CONECT C5S 4 O5S C4S H5S H5SA CONECT C4S 4 C5S C3S O4S H4S CONECT C3S 4 C4S O3S C2S H3S CONECT O3S 2 C3S HO3S CONECT C2S 4 C3S O2S C1S H2S CONECT O2S 2 C2S HO2S CONECT C1S 4 C2S O4S N9A H23 CONECT O4S 2 C4S C1S CONECT N9A 3 C1S C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT C6A 3 C5A O6A N1A CONECT O6A 1 C6A CONECT N1A 3 C6A C2A HN1A CONECT C2A 3 N1A N3A N2A CONECT N3A 2 C4A C2A CONECT N2A 3 C2A HN2A HN2B CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5S 1 C5S CONECT H5SA 1 C5S CONECT H4S 1 C4S CONECT H3S 1 C3S CONECT HO3S 1 O3S CONECT H2S 1 C2S CONECT HO2S 1 O2S CONECT H8A 1 C8A CONECT HN1A 1 N1A CONECT HN2A 1 N2A CONECT HN2B 1 N2A CONECT H20 1 O18 CONECT H23 1 C1S CONECT H24 1 O2P CONECT H25 1 O2 END HET FEG 60 HETNAM FEG 5'-O-[(S)-{[2-(carboxymethyl)-6-hydroxy-3,5-dimethylpyr HETNAM 2 FEG idin-4-yl]oxy}(hydroxy)phosphoryl]guanosine FORMUL FEG C19 H23 N6 O11 P1 RESIDUE FEH 20 CONECT C4 3 C5 C2 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 H3 CONECT C7 3 C6 C8 H4 CONECT C8 3 C7 C2 H5 CONECT C2 3 C4 C8 C1 CONECT C1 4 C2 O1 C3 H6 CONECT O1 2 C1 H7 CONECT C3 4 C1 O2 H8 H9 CONECT O2 2 C3 H10 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C1 CONECT H7 1 O1 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 O2 END HET FEH 20 HETNAM FEH (1R)-1-phenylethane-1,2-diol FORMUL FEH C8 H10 O2 RESIDUE FEL 10 CONECT FE 3 O1 O2 O3 CONECT O1 3 FE HO11 HO12 CONECT O2 3 FE HO21 HO22 CONECT O3 3 FE HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET FEL 10 HETNAM FEL HYDRATED FE FORMUL FEL Fe1 H6 O3 3+ RESIDUE FEM 37 CONECT C1 4 FE C2 C5 C11 CONECT C2 4 FE C1 C3 H2 CONECT C3 4 FE C2 C4 H3 CONECT C4 4 FE C3 C5 H4 CONECT C5 4 FE C1 C4 H5 CONECT C6 4 FE C7 C10 H6 CONECT C7 4 FE C6 C8 H7 CONECT C8 4 FE C7 C9 H8 CONECT C9 4 FE C8 C10 H9 CONECT C10 4 FE C6 C9 H10 CONECT C11 4 C1 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 C17 CONECT C14 3 N13 C15 O18 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 N13 C16 O19 CONECT O18 1 C14 CONECT O19 1 C17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET FEM 37 HETNAM FEM N-(2-FERROCENYLETHYL)MALEIMIDE FORMUL FEM C16 H17 Fe1 N1 O2 RESIDUE FEN 62 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O N CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C1' 3 C2' C6' N CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O 1 C15 CONECT N 3 C15 C1' HN CONECT O4' 2 C4' HO4' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN 1 N CONECT HO4' 1 O4' END HET FEN 62 HETNAM FEN N-(4-HYDROXYPHENYL)ALL-TRANS RETINAMIDE FORMUL FEN C26 H33 N1 O2 RESIDUE FEO 3 CONECT FE1 1 O CONECT FE2 1 O CONECT O 2 FE1 FE2 END HET FEO 3 HETNAM FEO MU-OXO-DIIRON FORMUL FEO Fe2 O1 RESIDUE FEP 50 CONECT C1 4 C2 C6 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C13 HC41 HC42 CONECT C5 4 C9 F1 F2 P1 CONECT C6 3 C1 C7 C11 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C5 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 C16 F3 F4 P2 CONECT C13 3 C4 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT F1 1 C5 CONECT F2 1 C5 CONECT P1 4 C5 OP1 OP2 OP3 CONECT OP1 1 P1 CONECT OP2 2 P1 HO2 CONECT OP3 2 P1 HO3 CONECT F3 1 C12 CONECT F4 1 C12 CONECT P2 4 C12 OP4 OP5 OP6 CONECT OP4 1 P2 CONECT OP5 2 P2 HO5 CONECT OP6 2 P2 HO6 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO2 1 OP2 CONECT HO3 1 OP3 CONECT HO5 1 OP5 CONECT HO6 1 OP6 END HET FEP 50 HETNAM FEP [(4-{4-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-BUTYL}-PH HETNAM 2 FEP ENYL)-DIFLUORO-METHYL]-PHOSPHONIC ACID FORMUL FEP C18 H20 F4 O6 P2 RESIDUE FER 24 CONECT C4 3 C5 C3 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 O3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C7 CONECT C10 4 O3 H101 H102 H103 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O1 O2 CONECT O1 1 C9 CONECT O2 2 C9 HO2 CONECT O4 2 C4 HO4 CONECT O3 2 C3 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET FER 24 HETSYN FER FERULIC ACID HETNAM FER 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID FORMUL FER C10 H10 O4 RESIDUE FES 4 CONECT FE1 2 S1 S2 CONECT FE2 2 S1 S2 CONECT S1 2 FE1 FE2 CONECT S2 2 FE1 FE2 END HET FES 4 HETNAM FES FE2/S2 (INORGANIC) CLUSTER FORMUL FES Fe2 S2 RESIDUE FEX 75 CONECT C26 4 O2 H261 H262 H263 CONECT O2 2 C26 C25 CONECT C25 3 O2 O3 C24 CONECT O3 1 C25 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C21 H231 H232 CONECT C21 3 C23 C20 C22 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C22 N2 CONECT C22 3 C21 C17 H22 CONECT N2 3 C17 C15 C16 CONECT C15 4 N2 C12 H151 H152 CONECT C12 3 C15 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C14 C10 C6 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C6 3 C9 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C1 H8 CONECT C1 3 C8 C4 N1 CONECT C4 3 C1 C5 H4 CONECT C5 3 C6 C4 H5 CONECT N1 3 C1 C2 C3 CONECT C2 4 N1 H21 H22A H23 CONECT C3 4 N1 H31A H32A H33 CONECT C16 3 N2 O1 C27 CONECT O1 1 C16 CONECT C27 4 C16 C28 C32 HC1 CONECT C28 4 C27 C29 H28 HC6 CONECT C29 4 C28 C30 H29 HC5 CONECT C30 4 C29 C31 H30 HC4 CONECT C31 4 C30 C32 H31 HC3 CONECT C32 4 C27 C31 H32 HC2 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H23 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HC1 1 C27 CONECT HC2 1 C32 CONECT HC3 1 C31 CONECT HC4 1 C30 CONECT HC5 1 C29 CONECT HC6 1 C28 END HET FEX 75 HETSYN FEX FEXARAMINE HETNAM FEX METHYL 3-{3-[(CYCLOHEXYLCARBONYL){[4'-(DIMETHYLAMINO)BI HETNAM 2 FEX PHENYL-4-YL]METHYL}AMINO]PHENYL}ACRYLATE FORMUL FEX C32 H38 N2 O3 RESIDUE FF0 48 CONECT N11 3 C12 C16 H2 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C40 H14 H14A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 HN20 H1 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C40 3 C14 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H2 1 N11 CONECT H1 1 N20 END HET FF0 48 HETNAM FF0 (2R,3S)-3-amino-4-phenyl-1-[(3-phenylpropyl)amino]butan HETNAM 2 FF0 -2-ol FORMUL FF0 C19 H26 N2 O1 RESIDUE FF3 17 CONECT N4 3 C1 HN41 HN42 CONECT C1 3 N4 S1 N1 CONECT S1 2 C1 C2 CONECT N1 2 C1 N2 CONECT N2 2 N1 C2 CONECT C2 3 S1 N2 C3 CONECT C3 4 C2 F1 F2 S2 CONECT F1 1 C3 CONECT F2 1 C3 CONECT S2 4 C3 O1 O2 N3 CONECT O1 1 S2 CONECT O2 1 S2 CONECT N3 3 S2 HN31 HN32 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET FF3 17 HETNAM FF3 1-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1,1-DIFLUOROMETHANESU HETNAM 2 FF3 LFONAMIDE FORMUL FF3 C3 H4 F2 N4 O2 S2 RESIDUE FFA 49 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C1 C5 C7 C19 CONECT C7 4 C6 C8 C11 H7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C5 C9 H101 H102 CONECT C11 4 C7 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C12 C14 C17 C18 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C6 H191 H192 H193 CONECT O3 1 C3 CONECT O17 2 C17 HO17 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HO17 1 O17 END HET FFA 49 HETSYN FFA EPI-TESTOSTERONE HETNAM FFA (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN HETNAM 2 FFA -3-ONE FORMUL FFA C19 H28 O2 RESIDUE FFB 34 CONECT C01 3 C02 C06 H01C CONECT C02 3 C01 C03 H02C CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H04C CONECT C05 3 C04 C06 H05C CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09N CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HNP1 HNP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 F21 CONECT C17 3 C16 C18 F22 CONECT C18 3 C17 C19 F23 CONECT C19 3 C18 C20 F24 CONECT C20 3 C15 C19 F25 CONECT F21 1 C16 CONECT F22 1 C17 CONECT F23 1 C18 CONECT F24 1 C19 CONECT F25 1 C20 CONECT H01C 1 C01 CONECT H02C 1 C02 CONECT H04C 1 C04 CONECT H05C 1 C05 CONECT H09N 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNP1 1 NP2 CONECT HNP2 1 NP2 END HET FFB 34 HETNAM FFB N-(2,3,4,5,6-PENTAFLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE FORMUL FFB C14 H9 F5 N2 O3 S1 RESIDUE FFC 44 CONECT O1A 2 C1A H1 CONECT C1A 4 O1A C2A O5A H1A CONECT C2A 4 C1A C3A F2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A H6AA CONECT F2A 1 C2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B H6BA CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT HO3A 1 O3A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO4B 1 O4B CONECT HO6B 1 O6B CONECT H1 1 O1A END HET FFC 44 HETNAM FFC 2-DEOXY-2-FLUORO-B-D-CELLOBIOSIDE FORMUL FFC C12 H21 F1 O10 RESIDUE FFD 33 CONECT O3P 2 P HOP3 CONECT C 3 C1 C6 H CONECT C1 3 C F C3 CONECT F 1 C1 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C C5 C1' CONECT C1' 4 C6 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H3T CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O3P O5' O2P O1P CONECT O2P 2 P HOP2 CONECT O1P 1 P CONECT HOP3 1 O3P CONECT H 1 C CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P END HET FFD 33 HETNAM FFD (1R)-1,4-anhydro-2-deoxy-1-(3-fluorophenyl)-5-O-phospho HETNAM 2 FFD no-D-erythro-pentitol FORMUL FFD C11 H14 F1 O6 P1 RESIDUE FFF 52 CONECT PA 4 O1A O2A O5A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5A 2 PA C1 CONECT PB 4 O1B O2B O3A O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PA PB CONECT O3B 2 PB HOB3 CONECT C1 4 O5A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C14 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C13 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 4 C11 H121 H122 H123 CONECT C15 4 C11 H151 H152 H153 CONECT C13 4 C7 H131 H132 H133 CONECT C14 4 C3 F1 F2 F3 CONECT F1 1 C14 CONECT F2 1 C14 CONECT F3 1 C14 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET FFF 52 HETNAM FFF TRIFLUOROFURNESYL DIPHOSPHATE FORMUL FFF C15 H25 F3 O7 P2 RESIDUE FFG 73 CONECT C13 3 C5 C6 C14 CONECT C18 3 C12 C9 N35 CONECT C17 3 C8 C14 C31 CONECT C16 3 C20 C21 C25 CONECT C15 3 C22 C12 C7 CONECT C19 3 C11 C10 N38 CONECT C20 3 C16 C23 N35 CONECT C21 3 C16 C32 N33 CONECT C22 3 C15 N34 N36 CONECT C23 3 C20 N38 O40 CONECT C24 3 N36 N37 O41 CONECT C11 3 C19 C6 H11 CONECT C12 3 C18 C15 H12 CONECT C27 4 C25 N38 H27 H27A CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C8 H2 CONECT C3 3 C7 C9 H3 CONECT C4 3 C1 C14 H4 CONECT C5 3 C13 C10 H5 CONECT C6 3 C13 C11 H6 CONECT C7 3 C15 C3 H7 CONECT C8 3 C17 C2 H8 CONECT C9 3 C18 C3 H9 CONECT C10 3 C19 C5 H10 CONECT C14 3 C13 C17 C4 CONECT C25 4 C16 C27 H25 H25A CONECT C26 4 C28 C30 H26 H26A CONECT C28 4 C26 N39 H28 H28A CONECT C29 4 C30 N39 H29 H29A CONECT C30 4 C26 C29 O42 H30 CONECT C31 4 C17 N39 H31 H31A CONECT C32 4 C21 F43 F44 F45 CONECT N33 2 C21 N35 CONECT N34 2 C22 N37 CONECT N35 3 C18 C20 N33 CONECT N36 3 C22 C24 HN36 CONECT N37 3 C24 N34 HN37 CONECT N38 3 C19 C23 C27 CONECT N39 3 C28 C29 C31 CONECT O40 1 C23 CONECT O41 1 C24 CONECT O42 2 C30 HO42 CONECT F43 1 C32 CONECT F44 1 C32 CONECT F45 1 C32 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN36 1 N36 CONECT HN37 1 N37 CONECT HO42 1 O42 END HET FFG 73 HETSYN FFG 6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4 HETSYN 2 FFG -yl)-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phen HETSYN 3 FFG yl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[ HETSYN 4 FFG 3,4-c]pyridin-7-one HETNAM FFG (R)-6-(2'-((3-hydroxypyrrolidin-1-yl)methyl)biphenyl-4- HETNAM 2 FFG yl)-1-(3-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)pheny HETNAM 3 FFG l)-3-(trifluoromethyl)-5,6-dihydro-1h-pyrazolo[3,4-c]py HETNAM 4 FFG ridin-7(4h)-one FORMUL FFG C32 H28 F3 N7 O3 RESIDUE FFM 29 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT C1 4 C2 C3 SG H1 CONECT O1 2 C2 HO1 CONECT P1 4 C2 O2 O3 O4 CONECT C2 4 C1 O1 P1 H20 CONECT O2 2 P1 HO2 CONECT C3 4 C1 H3 H3A H3B CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 C1 CB CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H20 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO4 1 O4 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET FFM 29 HETNAM FFM S-[(1R,2R)-2-hydroxy-1-methyl-2-phosphonoethyl]-L-cyste HETNAM 2 FFM ine FORMUL FFM C6 H14 N1 O6 P1 S1 RESIDUE FFO 57 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 H22 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C5A CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H7 H23 CONECT N8 3 C7 C8A H24 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT C5A 3 N5 O5B H5A CONECT O5B 1 C5A CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT H5A 1 C5A CONECT H22 1 N3 CONECT H23 1 C7 CONECT H24 1 N8 END HET FFO 57 HETSYN FFO [6S]-5-FORMYL-TETRAHYDROFOLATE; 6S-FOLINIC ACID HETNAM FFO N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahyd HETNAM 2 FFO ropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid FORMUL FFO C20 H23 N7 O7 RESIDUE FFP 13 CONECT F1 1 C6 CONECT C6 3 F1 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 F2 C1 CONECT F2 1 C2 CONECT C1 3 C6 C2 O CONECT O 2 C1 HO CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO 1 O END HET FFP 13 HETNAM FFP 2,6-DIFLUOROPHENOL FORMUL FFP C6 H4 F2 O1 RESIDUE FFQ 17 CONECT C1 4 C2 C3 H H3B CONECT O1 2 C2 H2 CONECT P1 4 C2 O2 O3 O4 CONECT C2 4 C1 O1 P1 H1 CONECT O2 2 P1 HO1 CONECT C3 4 C1 H20 HO2 H3 CONECT O3 1 P1 CONECT O4 2 P1 H3A CONECT H 1 C1 CONECT H2 1 O1 CONECT H1 1 C2 CONECT HO1 1 O2 CONECT H20 1 C3 CONECT HO2 1 C3 CONECT H3 1 C3 CONECT H3A 1 O4 CONECT H3B 1 C1 END HET FFQ 17 HETSYN FFQ Fosfomycin, bound form HETNAM FFQ [(1R)-1-hydroxypropyl]phosphonic acid FORMUL FFQ C3 H9 O4 P1 RESIDUE FFT 47 CONECT O3 2 P H1 CONECT P 4 O3 O1 O2 O CONECT O1 2 P H2 CONECT O2 1 P CONECT O 2 P C14 CONECT C14 4 O C13 H3 H4 CONECT C13 3 C14 C11 H5 CONECT C11 3 C13 C12 C10 CONECT C12 4 C11 H6 H7 H8 CONECT C10 4 C11 C9 H9 H10 CONECT C9 4 C10 C8 H11 H12 CONECT C8 3 C9 C6 H13 CONECT C6 3 C8 C7 C5 CONECT C7 4 C6 H14 H15 H16 CONECT C5 4 C6 C4 H17 H18 CONECT C4 4 C5 C3 H19 H20 CONECT C3 3 C4 C1 H21 CONECT C1 3 C3 C2 C CONECT C2 4 C1 H22 H23 H24 CONECT C 4 C1 H25 H26 H27 CONECT H1 1 O3 CONECT H2 1 O1 CONECT H3 1 C14 CONECT H4 1 C14 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C8 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C5 CONECT H18 1 C5 CONECT H19 1 C4 CONECT H20 1 C4 CONECT H21 1 C3 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H24 1 C2 CONECT H25 1 C CONECT H26 1 C CONECT H27 1 C END HET FFT 47 HETSYN FFT farnesyl monophosphate HETNAM FFT (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydr HETNAM 2 FFT ogen phosphate FORMUL FFT C15 H27 O4 P1 RESIDUE FFX 19 CONECT F1 1 C1 CONECT C1 4 F1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 F5 O5 H5 CONECT F5 1 C5 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 END HET FFX 19 HETNAM FFX (2R,3S,5R,6S)-2,6-DIFLUOROOXANE-3,4,5-TRIOL FORMUL FFX C5 H8 F2 O4 RESIDUE FG1 53 CONECT O30 2 C27 H30 CONECT C27 3 O30 O28 C26 CONECT O28 1 C27 CONECT C26 3 C27 O29 N25 CONECT O29 1 C26 CONECT N25 3 C26 C22 H25 CONECT C22 3 N25 C23 C21 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C19 H24 CONECT C19 3 C24 C20 C18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C22 C20 H21 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 N16 H171 H172 CONECT N16 3 C17 C12 H16 CONECT C12 3 N16 O13 C11 CONECT O13 1 C12 CONECT C11 4 C12 N10 C14 H11 CONECT N10 3 C11 C8 H10 CONECT C8 3 N10 O9 C7 CONECT O9 1 C8 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 N5 H61 H62 CONECT N5 3 C6 C3 HN5 CONECT C3 3 N5 O4 C2 CONECT O4 1 C3 CONECT C2 4 C3 BR1 H21A H22 CONECT BR1 1 C2 CONECT C14 4 C11 O15 H141 H142 CONECT O15 2 C14 H15 CONECT H30 1 O30 CONECT H25 1 N25 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 N16 CONECT H11 1 C11 CONECT H10 1 N10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN5 1 N5 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 END HET FG1 53 HETNAM FG1 N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-H HETNAM 2 FG1 YDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID FORMUL FG1 C18 H23 Br1 N4 O7 RESIDUE FG2 39 CONECT CAA 4 OAP HAA HAAA HAAB CONECT CAB 4 CAR HAB HABA HABB CONECT OAC 1 CAQ CONECT OAD 1 SAX CONECT OAE 1 SAX CONECT CAF 3 CAG CAR HAF CONECT CAG 3 CAF CAT HAG CONECT CAH 3 CAI CAS HAH CONECT CAI 3 CAH CAW HAI CONECT CAJ 3 NAM CAR HAJ CONECT CAK 3 CAS CAV HAK CONECT CAL 3 CAU CAV HAL CONECT NAM 2 CAJ CAT CONECT NAN 3 CAQ SAX HNAN CONECT NAO 3 CAU CAW HNAO CONECT OAP 2 CAA CAS CONECT CAQ 3 OAC NAN CAU CONECT CAR 3 CAB CAF CAJ CONECT CAS 3 CAH CAK OAP CONECT CAT 3 CAG NAM SAX CONECT CAU 3 CAL NAO CAQ CONECT CAV 3 CAK CAL CAW CONECT CAW 3 CAI NAO CAV CONECT SAX 4 OAD OAE NAN CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAN 1 NAN CONECT HNAO 1 NAO END HET FG2 39 HETNAM FG2 5-methoxy-N-[(5-methylpyridin-2-yl)sulfonyl]-1H-indole- HETNAM 2 FG2 2-carboxamide FORMUL FG2 C16 H15 N3 O4 S1 RESIDUE FG3 45 CONECT C 3 O CA OXT CONECT N 3 CA CAX CAZ CONECT O 2 C HO CONECT CA 4 C N HA HAA CONECT CAA 4 OAR HAAA HAAB HAAC CONECT CAB 4 CAU HAB HABA HABB CONECT OAD 1 CAT CONECT OAE 1 SBB CONECT OAF 1 SBB CONECT CAH 3 CAI CAU HAH CONECT CAI 3 CAH CAW HAI CONECT CAJ 3 CAK CAV HAJ CONECT CAK 3 CAJ CAZ HAK CONECT CAL 3 NAP CAU HAL CONECT CAM 3 CAV CAY HAM CONECT CAN 3 CAX CAY HAN CONECT NAP 2 CAL CAW CONECT NAQ 3 CAT SBB HNAQ CONECT OAR 2 CAA CAV CONECT CAT 3 OAD NAQ CAX CONECT CAU 3 CAB CAH CAL CONECT CAV 3 CAJ CAM OAR CONECT CAW 3 CAI NAP SBB CONECT CAX 3 N CAN CAT CONECT CAY 3 CAM CAN CAZ CONECT CAZ 3 N CAK CAY CONECT SBB 4 OAE OAF NAQ CAW CONECT OXT 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HNAQ 1 NAQ END HET FG3 45 HETNAM FG3 (5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl HETNAM 2 FG3 }-1H-indol-1-yl)acetic acid FORMUL FG3 C18 H17 N3 O6 S1 RESIDUE FG4 45 CONECT C 3 O CA OXT CONECT N 3 CA CAW CBA CONECT O 1 C CONECT CA 4 C N HA HAA CONECT CAA 4 OAP HAAA HAAB HAAC CONECT OAC 1 CAT CONECT CAE 3 CAF CAH HAE CONECT CAF 3 CAE CAI HAF CONECT CAG 3 CAJ CAU HAG CONECT CAH 3 CAE CAX HAH CONECT CAI 3 CAF CAZ HAI CONECT CAJ 3 CAG CBA HAJ CONECT CAK 3 CAU CAY HAK CONECT CAL 3 CAV CAX HAL CONECT CAM 3 CAW CAY HAM CONECT CAN 4 OAQ CAV HAN HANA CONECT OAP 2 CAA CAU CONECT OAQ 2 CAN CAT CONECT OAR 2 CAV CAZ CONECT CAT 3 OAC OAQ CAW CONECT CAU 3 CAG CAK OAP CONECT CAV 3 CAL CAN OAR CONECT CAW 3 N CAM CAT CONECT CAX 3 CAH CAL CAZ CONECT CAY 3 CAK CAM CBA CONECT CAZ 3 CAI OAR CAX CONECT CBA 3 N CAJ CAY CONECT OXT 2 C HOXT CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HOXT 1 OXT END HET FG4 45 HETNAM FG4 {2-[(1-benzofuran-2-ylmethoxy)carbonyl]-5-methoxy-1H-in HETNAM 2 FG4 dol-1-yl}acetic acid FORMUL FG4 C21 H17 N1 O6 RESIDUE FG5 47 CONECT C 3 O CA OXT CONECT N 3 CA CAV CBA CONECT O 2 C HO CONECT CA 4 C N HA HAA CONECT CAA 4 OAR HAAA HAAB HAAC CONECT OAC 1 SBC CONECT OAD 1 SBC CONECT CAF 3 CAG CAI HAF CONECT CAG 3 CAF CAJ HAG CONECT CAH 3 CAK CAU HAH CONECT CAI 3 CAF CAX HAI CONECT CAJ 3 CAG CAZ HAJ CONECT CAK 3 CAH CBA HAK CONECT CAL 3 CAU CAY HAL CONECT CAM 3 CAV CAY HAM CONECT CAN 3 CAW CAX HAN CONECT CAO 4 NAQ CAV HAO HAOA CONECT NAQ 3 CAO SBC HNAQ CONECT OAR 2 CAA CAU CONECT OAS 2 CAW CAZ CONECT CAU 3 CAH CAL OAR CONECT CAV 3 N CAM CAO CONECT CAW 3 CAN OAS SBC CONECT CAX 3 CAI CAN CAZ CONECT CAY 3 CAL CAM CBA CONECT CAZ 3 CAJ OAS CAX CONECT CBA 3 N CAK CAY CONECT SBC 4 OAC OAD NAQ CAW CONECT OXT 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAQ 1 NAQ END HET FG5 47 HETNAM FG5 (2-{[(1-benzofuran-2-ylsulfonyl)amino]methyl}-5-methoxy HETNAM 2 FG5 -1H-indol-1-yl)acetic acid FORMUL FG5 C20 H18 N2 O6 S1 RESIDUE FG6 46 CONECT C 3 O CA OXT CONECT N 3 CA CAX CBB CONECT O 2 C HO CONECT CA 4 C N HA HAA CONECT CAA 4 OAR HAAA HAAB HAAC CONECT OAC 1 CAU CONECT OAD 1 SBD CONECT OAE 1 SBD CONECT CAG 3 CAH CAJ HAG CONECT CAH 3 CAG CAK HAH CONECT CAI 3 CAL CAV HAI CONECT CAJ 3 CAG CAY HAJ CONECT CAK 3 CAH CBA HAK CONECT CAL 3 CAI CBB HAL CONECT CAM 3 CAV CAZ HAM CONECT CAN 3 CAW CAY HAN CONECT CAO 3 CAX CAZ HAO CONECT NAQ 3 CAU SBD HNAQ CONECT OAR 2 CAA CAV CONECT OAS 2 CAW CBA CONECT CAU 3 OAC NAQ CAX CONECT CAV 3 CAI CAM OAR CONECT CAW 3 CAN OAS SBD CONECT CAX 3 N CAO CAU CONECT CAY 3 CAJ CAN CBA CONECT CAZ 3 CAM CAO CBB CONECT CBA 3 CAK OAS CAY CONECT CBB 3 N CAL CAZ CONECT SBD 4 OAD OAE NAQ CAW CONECT OXT 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAQ 1 NAQ END HET FG6 46 HETNAM FG6 {2-[(1-benzofuran-2-ylsulfonyl)carbamoyl]-5-methoxy-1H- HETNAM 2 FG6 indol-1-yl}acetic acid FORMUL FG6 C20 H16 N2 O7 S1 RESIDUE FG7 23 CONECT C1 3 N2 C3 C11 CONECT N2 3 C1 HN2 HN2A CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 O6 O12 CONECT O6 2 C5 C7 CONECT C7 4 O6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 3 C4 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C1 C10 H11 CONECT O12 1 C5 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET FG7 23 HETNAM FG7 ethyl 3-aminobenzoate FORMUL FG7 C9 H11 N1 O2 RESIDUE FGA 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET FGA 19 HETSYN FGA D-GLUTAMIC ACID HETNAM FGA GAMMA-D-GLUTAMIC ACID FORMUL FGA C5 H9 N1 O4 RESIDUE FGG 65 CONECT C01 4 O01 C02 H01 H01A CONECT F01 1 C02 CONECT O01 2 C01 P02 CONECT C02 3 C01 F01 C03 CONECT P02 4 O01 O03 O06 O07 CONECT C03 3 C02 C04 C16 CONECT O03 2 P02 P04 CONECT C04 4 C03 C05 H04 H04A CONECT P04 4 O03 O05 O08 O09 CONECT C05 4 C04 C06 H05 H05A CONECT O05 1 P04 CONECT C06 3 C05 C07 H06 CONECT O06 1 P02 CONECT C07 3 C06 C08 C17 CONECT O07 2 P02 HO07 CONECT C08 4 C07 C09 H08 H08A CONECT O08 2 P04 HO08 CONECT C09 4 C08 C10 H09 H09A CONECT O09 2 P04 HO09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 C18 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C19 C20 CONECT C16 4 C03 H16 H16A H16B CONECT C17 4 C07 H17 H17A H17B CONECT C18 4 C11 H18 H18A H18B CONECT C19 4 C15 H19 H19A H19B CONECT C20 4 C15 H20 H20A H20B CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT HO07 1 O07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HO08 1 O08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT HO09 1 O09 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET FGG 65 HETSYN FGG 2-fluoro-geranylgeranyl diphosphate HETNAM FGG (2Z,6E,10E)-2-fluoro-3,7,11,15-tetramethylhexadeca-2,6, HETNAM 2 FGG 10,14-tetraen-1-yl trihydrogen diphosphate FORMUL FGG C20 H35 F1 O7 P2 RESIDUE FGH 67 CONECT O1 1 C21 CONECT C21 3 O1 C22 C14 CONECT C22 4 C21 C23 H1 H2 CONECT C23 4 C22 C26 C25 C24 CONECT C26 4 C23 H3 H4 H5 CONECT C25 4 C23 H6 H7 H8 CONECT C24 4 C23 C13 H9 H10 CONECT C13 3 C24 C14 N1 CONECT C14 3 C21 C13 C15 CONECT C15 3 C14 C19 C16 CONECT C19 4 C15 C18 H11 H12 CONECT C18 4 C19 N2 H13 H14 CONECT N2 3 C18 C20 C17 CONECT C20 4 N2 H16 H17 H18 CONECT C17 4 N2 C16 H19 H20 CONECT C16 3 C15 C17 N1 CONECT N1 3 C13 C16 C6 CONECT C6 3 N1 C5 C7 CONECT C5 3 C6 C4 H21 CONECT C7 3 C6 C8 H22 CONECT C8 3 C7 C12 C9 CONECT C12 4 C8 C11 H23 H24 CONECT C11 4 C12 N H25 H26 CONECT N 3 C11 C10 H27 CONECT C10 3 N O C9 CONECT O 1 C10 CONECT C9 3 C8 C10 C4 CONECT C4 3 C5 C9 C3 CONECT C3 4 C4 C1 H28 H29 CONECT C1 4 C3 C2 C H30 CONECT C2 4 C1 H31 H32 H33 CONECT C 4 C1 H34 H35 H36 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C26 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C25 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C5 CONECT H22 1 C7 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C11 CONECT H26 1 C11 CONECT H27 1 N CONECT H28 1 C3 CONECT H29 1 C3 CONECT H30 1 C1 CONECT H31 1 C2 CONECT H32 1 C2 CONECT H33 1 C2 CONECT H34 1 C CONECT H35 1 C CONECT H36 1 C END HET FGH 67 HETNAM FGH 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tet HETNAM 2 FGH rahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-b HETNAM 3 FGH eta-carbolin-5-one FORMUL FGH C27 H35 N3 O2 RESIDUE FGL 13 CONECT N 3 CA H2 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OG1 2 CB HG1 CONECT OG2 1 CB CONECT CB 3 CA OG1 OG2 CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HG1 1 OG1 END HET FGL 13 HETNAM FGL 2-AMINOPROPANEDIOIC ACID FORMUL FGL C3 H5 N1 O4 RESIDUE FGM 60 CONECT CBU 4 CBV HBU HBUA HBUB CONECT CBV 4 CBU CBW HBV HBVA CONECT CBW 4 CBV CBX HBW HBWA CONECT CBX 4 CBW CBY HBX HBXA CONECT CBY 4 CBX CBZ HBY HBYA CONECT CBZ 4 CBY CCA HBZ HBZA CONECT CCA 4 CBZ CCB HCA HCAA CONECT CCB 4 CCA CCC HCB HCBA CONECT CCC 4 CCB CCD HCC HCCA CONECT CCD 4 CCC CCE HCD HCDA CONECT CCE 4 CCD OCF CCG HCE CONECT OCF 2 CCE HOCF CONECT CCG 4 CCE CCH CCQ HCG CONECT CCH 4 CCG CCI HCH HCHA CONECT CCI 4 CCH CCJ HCI HCIA CONECT CCJ 4 CCI CCK HCJ HCJA CONECT CCK 4 CCJ CCL HCK HCKA CONECT CCL 4 CCK CCM HCL HCLA CONECT CCM 4 CCL HCM HCMA HCMB CONECT CCQ 3 CCG OCR OCS CONECT OCR 1 CCQ CONECT OCS 2 CCQ HOCS CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBUB 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCB 1 CCB CONECT HCBA 1 CCB CONECT HCC 1 CCC CONECT HCCA 1 CCC CONECT HCD 1 CCD CONECT HCDA 1 CCD CONECT HCE 1 CCE CONECT HOCF 1 OCF CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCHA 1 CCH CONECT HCI 1 CCI CONECT HCIA 1 CCI CONECT HCJ 1 CCJ CONECT HCJA 1 CCJ CONECT HCK 1 CCK CONECT HCKA 1 CCK CONECT HCL 1 CCL CONECT HCLA 1 CCL CONECT HCM 1 CCM CONECT HCMA 1 CCM CONECT HCMB 1 CCM CONECT HOCS 1 OCS END HET FGM 60 HETNAM FGM (2R,3R)-2-hexyl-3-hydroxytridecanoic acid FORMUL FGM C19 H38 O3 RESIDUE FGP 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG1 OG2 HB CONECT OG1 2 CB HOG CONECT OG2 2 CB P CONECT C 3 CA O OXT CONECT O 1 C CONECT P 4 OG2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HOG 1 OG1 CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HXT 1 OXT END HET FGP 20 HETNAM FGP 2-AMINO-3-HYDROXY-3-PHOSPHONOOXY-PROPIONIC ACID FORMUL FGP C3 H8 N1 O7 P1 RESIDUE FGR 35 CONECT C1 4 O6 C2 C5 H1 CONECT O6 2 C1 HO6 CONECT C2 4 C1 O8 C3 H2 CONECT O8 2 C2 HO8 CONECT C3 4 C2 O4 N19 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C10 H5 CONECT C10 4 C5 O12 H101 H102 CONECT O12 2 C10 P15 CONECT N19 3 C3 C21 HN19 CONECT C21 3 N19 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 N24 H231 H232 CONECT N24 3 C23 C19 HN24 CONECT P15 4 O12 O16 O17 O18 CONECT O16 2 P15 HO16 CONECT O17 1 P15 CONECT O18 2 P15 HO18 CONECT C19 3 N24 O20 H19 CONECT O20 1 C19 CONECT H1 1 C1 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN19 1 N19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN24 1 N24 CONECT HO16 1 O16 CONECT HO18 1 O18 CONECT H19 1 C19 END HET FGR 35 HETNAM FGR N-(N-FORMYLGLYCYL)-5-O-PHOSPHONO-BETA-D-RIBOFURANOSYLAM HETNAM 2 FGR INE FORMUL FGR C8 H15 N2 O9 P1 RESIDUE FGS 37 CONECT O18 2 P15 H18 CONECT P15 4 O18 O16 O17 O12 CONECT O16 2 P15 H16 CONECT O17 1 P15 CONECT O12 2 P15 C10 CONECT C10 4 O12 C7 H101 H102 CONECT C7 4 C10 O4 C1 H7 CONECT O4 2 C7 H4 CONECT C1 4 C7 O6 C2 H1 CONECT O6 2 C1 H6 CONECT C2 4 C1 O8 C3 H2 CONECT O8 2 C2 H8 CONECT C3 4 C2 C19 N19 H3 CONECT C19 4 C3 O20 H191 H192 CONECT O20 2 C19 H20 CONECT N19 3 C3 C21 H19 CONECT C21 3 N19 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 H231 H232 H233 CONECT H18 1 O18 CONECT H16 1 O16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 C7 CONECT H4 1 O4 CONECT H1 1 C1 CONECT H6 1 O6 CONECT H2 1 C2 CONECT H8 1 O8 CONECT H3 1 C3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H19 1 N19 CONECT H20 1 O20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET FGS 37 HETNAM FGS 5-(ACETYLAMINO)-5-DEOXY-1-O-PHOSPHONO-L-IDITOL FORMUL FGS C8 H18 N1 O9 P1 RESIDUE FH3 49 CONECT CL 1 C02 CONECT C02 3 CL C03 C17 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 N06 C16 CONECT N06 3 C05 C07 H06 CONECT C07 3 N06 C08 N15 CONECT C08 3 C07 C09 C13 CONECT C09 3 C08 N10 H09 CONECT N10 3 C09 C11 N12 CONECT C11 4 N10 H111 H112 H113 CONECT N12 2 N10 C13 CONECT C13 3 C08 N12 C14 CONECT C14 4 C13 H141 H142 H143 CONECT N15 2 C07 C16 CONECT C16 3 C05 N15 C17 CONECT C17 3 C02 C16 N18 CONECT N18 3 C17 C19 C27 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 C26 H20 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 H22 CONECT C23 3 N22 C24 O25 CONECT C24 4 C23 H241 H242 H243 CONECT O25 1 C23 CONECT C26 4 C20 C27 H261 H262 CONECT C27 4 N18 C26 H271 H272 CONECT H03 1 C03 CONECT H06 1 N06 CONECT H09 1 C09 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H22 1 N22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET FH3 49 HETNAM FH3 (S)-N-((1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H HETNAM 2 FH3 -imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)methyl)acet HETNAM 3 FH3 amide FORMUL FH3 C18 H22 Cl1 N7 O1 RESIDUE FH5 46 CONECT CL 1 C02 CONECT C02 3 CL C03 C17 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 N06 C16 CONECT N06 3 C05 C07 H06 CONECT C07 3 N06 C08 N15 CONECT C08 3 C07 C09 C13 CONECT C09 3 C08 N10 H09 CONECT N10 3 C09 C11 N12 CONECT C11 4 N10 H111 H112 H113 CONECT N12 2 N10 C13 CONECT C13 3 C08 N12 C14 CONECT C14 4 C13 H141 H142 H143 CONECT N15 2 C07 C16 CONECT C16 3 C05 N15 C17 CONECT C17 3 C02 C16 N18 CONECT N18 3 C17 C19 C26 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 N21 C25 H20 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 O24 CONECT C23 4 C22 H231 H232 H233 CONECT O24 1 C22 CONECT C25 4 C20 C26 H251 H252 CONECT C26 4 N18 C25 H261 H262 CONECT H03 1 C03 CONECT H06 1 N06 CONECT H09 1 C09 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H20 1 C20 CONECT H21 1 N21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET FH5 46 HETNAM FH5 (S)-N-(1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H- HETNAM 2 FH5 imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)acetamide FORMUL FH5 C17 H20 Cl1 N7 O1 RESIDUE FH7 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG NE HD1C HD2C CONECT NE 3 CD OZ CZ CONECT OZ 2 NE H11 CONECT CZ 3 NE OH HZ CONECT OH 1 CZ CONECT C 3 CA O OX0 CONECT O 1 C CONECT OX0 2 C HX0 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HZ 1 CZ CONECT HX0 1 OX0 CONECT H11 1 OZ END HET FH7 24 HETNAM FH7 N^5^-formyl-N^5^-hydroxy-D-ornithine FORMUL FH7 C6 H12 N2 O4 RESIDUE FHA 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A C3A O5' CONECT PB 4 O1B O2B C3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT F1A 1 C3A CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT O1G 2 PG HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2G 1 PG CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3A 4 PA PB F1A H3A CONECT O3B 2 PB PG CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3A 1 C3A CONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET FHA 48 HETNAM FHA 2'-deoxy-5'-O-[(S)-{(S)-fluoro[(S)-hydroxy(phosphonooxy HETNAM 2 FHA )phosphoryl]methyl}(hydroxy)phosphoryl]adenosine FORMUL FHA C11 H17 F1 N5 O11 P3 RESIDUE FHB 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 F3 C4 CONECT F3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET FHB 16 HETNAM FHB 3-FLUORO-4-HYDROXYBENZOIC ACID FORMUL FHB C7 H5 F1 O3 RESIDUE FHC 19 CONECT C1 3 C7 C6 C2 CONECT C7 3 C1 C8 HC7 CONECT C8 3 C7 C9 F1 CONECT C9 3 C8 O3 O2 CONECT O3 1 C9 CONECT O2 1 C9 CONECT F1 1 C8 CONECT C6 3 C1 C5 HC6 CONECT C5 3 C6 C4 HC5 CONECT C4 3 C5 O1 C3 CONECT O1 2 C4 HO1 CONECT C3 3 C4 C2 HC3 CONECT C2 3 C1 C3 HC2 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HO1 1 O1 CONECT HC3 1 C3 CONECT HC2 1 C2 END HET FHC 19 HETSYN FHC (E)-2-FLUORO-P-HYDROXYCINNAMATE HETNAM FHC 2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE FORMUL FHC C9 H6 F1 O3 1- RESIDUE FHF 55 CONECT C 3 O CA CAY CONECT N 3 CA CAT HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CAA 4 CAN HAA HAAA HAAB CONECT OAD 1 CAI CONECT OAE 1 CAT CONECT OAG 2 NBA HOAG CONECT FAH 1 CAV CONECT CAI 3 OAD NBA HAI CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAM HAK CONECT CAL 3 CAJ CAV HAL CONECT CAM 3 CAK CAW HAM CONECT CAN 4 CAA CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAY HAP HAPA CONECT CAQ 4 CAY NBA HAQ HAQA CONECT NAR 3 CAT CAW HNAR CONECT CAT 3 N OAE NAR CONECT CAV 3 FAH CAL CAW CONECT CAW 3 CAM NAR CAV CONECT CAY 4 C CAP CAQ HAY CONECT NBA 3 OAG CAI CAQ CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAR 1 NAR CONECT HAY 1 CAY CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET FHF 55 HETNAM FHF N-((2R,4S)-2-butyl-4-(3-(2-fluorophenyl)ureido)-5-methy HETNAM 2 FHF l-3-oxohexyl)-N-hydroxyformamide FORMUL FHF C19 H28 F1 N3 O4 RESIDUE FHG 49 CONECT P1 4 O1A O2A O3A O5' CONECT O1A 2 P1 H1 CONECT O2A 1 P1 CONECT O3A 2 P1 P2 CONECT O5' 2 P1 C5' CONECT P2 4 O3A O1B O2B C3B CONECT O1B 1 P2 CONECT O2B 2 P2 H2 CONECT C3B 4 P2 F2B P3 H3 CONECT F2B 1 C3B CONECT P3 4 C3B O1G O2G O3G CONECT O1G 2 P3 H4 CONECT O2G 2 P3 H5 CONECT O3G 1 P3 CONECT C5' 4 O5' C4' H6 H7 CONECT C4' 4 C5' O4' C3' H8 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H9 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H10 H11 CONECT N1 3 C2 C6 H12 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H13 CONECT C2' 4 C1' C3' H14 H15 CONECT C3' 4 C4' C2' O3' H16 CONECT O3' 2 C3' H17 CONECT H1 1 O1A CONECT H2 1 O2B CONECT H3 1 C3B CONECT H4 1 O1G CONECT H5 1 O2G CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 C4' CONECT H9 1 C1' CONECT H10 1 N2 CONECT H11 1 N2 CONECT H12 1 N1 CONECT H13 1 C8 CONECT H14 1 C2' CONECT H15 1 C2' CONECT H16 1 C3' CONECT H17 1 O3' END HET FHG 49 HETNAM FHG 2'-deoxy-5'-O-[(R)-{[(R)-[(S)-fluoro(phosphono)methyl]( HETNAM 2 FHG hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine FORMUL FHG C11 H17 F1 N5 O12 P3 RESIDUE FHI 26 CONECT FAT 1 CAN CONECT CAN 3 FAT CAM CAO CONECT CAM 3 CAN CAF HAM CONECT CAF 3 CAM FAE CAG CONECT FAE 1 CAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAO HAH CONECT CAO 3 CAN CAH CAP CONECT CAP 3 CAO CAI CAQ CONECT CAI 3 CAP CAJ HAI CONECT CAJ 3 CAI CAC CAK CONECT CAC 3 CAJ OAD OAB CONECT OAD 2 CAC HAD CONECT OAB 1 CAC CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ IAS CAK CONECT IAS 1 CAR CONECT CAK 3 CAJ CAR OAL CONECT OAL 2 CAK HAL CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAD 1 OAD CONECT HAQ 1 CAQ CONECT HAL 1 OAL END HET FHI 26 HETSYN FHI IODODIFLUNISAL HETNAM FHI 2',4'-DIFLUORO-4-HYDROXY-5-IODO-1,1'-BIPHENYL-3-CARBOXY HETNAM 2 FHI LIC ACID FORMUL FHI C13 H7 F2 I1 O3 RESIDUE FHL 38 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C5 NZ CONECT C5 4 C4 O3 H5C1 H5C2 CONECT O3 2 C5 H3 CONECT NZ 2 C4 CE CONECT CE 4 NZ CD HEC1 HEC2 CONECT CD 4 CE CG HDC1 HDC2 CONECT CG 4 CD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 O2 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3 1 O3 CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET FHL 38 HETSYN FHL 2-AMINO-6-(3-CARBOXY-1-HYDROXYMETHYL-PROPYLIDENEAMINO)- HETSYN 2 FHL HEXANOIC ACID HETNAM FHL (E)-N~6~-[3-CARBOXY-1-(HYDROXYMETHYL)PROPYLIDENE]-L-LYS HETNAM 2 FHL INE FORMUL FHL C11 H20 N2 O5 RESIDUE FHM 42 CONECT C17 3 C18 C16 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 F19 C20 CONECT F19 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 O14 CONECT O14 2 C16 C13 CONECT C13 4 O14 C11 H131 H132 CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C10 3 C11 O10 N9 CONECT O10 1 C10 CONECT N9 3 C10 C6 HN9 CONECT C6 3 N9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N8 C4 CONECT N8 3 C3 O2 O1 CONECT O2 1 N8 CONECT O1 1 N8 CONECT C4 3 C5 C3 C7 CONECT C7 4 C4 F2 F3 F1 CONECT F2 1 C7 CONECT F3 1 C7 CONECT F1 1 C7 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 END HET FHM 42 HETNAM FHM S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-( HETNAM 2 FHM TRIFLUOROMETHYL)PHENYL]PROPANAMIDE FORMUL FHM C17 H14 F4 N2 O5 RESIDUE FHN 29 CONECT O2 2 C2 H2 CONECT C2 4 O2 C3 C1 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C7 N H5 CONECT C7 4 C5 O7 H71C H72C CONECT O7 2 C7 H7 CONECT N 4 C5 C1 HN1 HN2 CONECT C1 4 C2 N C6 H1 CONECT C6 4 C1 O6 H61C H62C CONECT O6 2 C6 H6 CONECT H2 1 O2 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT HN1 1 N CONECT HN2 1 N CONECT H7 1 O7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET FHN 29 HETNAM FHN (2S,3R,5R,6S)-3,4,5-TRIHYDROXY-2,6-BIS(HYDROXYMETHYL)PI HETNAM 2 FHN PERIDINIUM FORMUL FHN C7 H16 N1 O5 1+ RESIDUE FHO 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG NE HD1C HD2C CONECT NE 3 CD OZ CZ CONECT OZ 2 NE H2 CONECT CZ 3 NE OH HZ CONECT OH 1 CZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HZ 1 CZ CONECT HOT 1 OXT CONECT H2 1 OZ END HET FHO 24 HETNAM FHO N^5^-FORMYL-N^5^-HYDROXY-L-ORNITHINE FORMUL FHO C6 H12 N2 O4 RESIDUE FHP 47 CONECT C1 4 C2 O1 PA H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C15 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C14 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C7 H141 H142 H143 CONECT C15 4 C3 H151 H152 H153 CONECT O1 2 C1 HO1 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA HOA3 CONECT PA 4 C1 O1A O2A O3A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO1 1 O1 CONECT HOA2 1 O2A CONECT HOA3 1 O3A END HET FHP 47 HETSYN FHP FARNESYL HYDROXYPHOSPHONATE HETNAM FHP 1-HYDROXY-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENE PHOSPHON HETNAM 2 FHP IC ACID FORMUL FHP C15 H27 O4 P1 RESIDUE FHU 37 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 4 C4 C6 C1' F5 CONECT C6 4 N1 C5 O6 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 C5 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT F5 1 C5 CONECT O6 2 C6 HO6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HO6 1 O6 END HET FHU 37 HETNAM FHU (5S,6R)-5-FLUORO-6-HYDROXY-PSEUDOURIDINE-5'-MONOPHOSPHA HETNAM 2 FHU TE FORMUL FHU C9 H14 F1 N2 O10 P1 RESIDUE FI0 44 CONECT N11 3 C12 C16 H2 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 HN20 H1 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H2 1 N11 CONECT H1 1 N20 END HET FI0 44 HETNAM FI0 (2R,3S)-3-amino-1-{[(2S)-2-methylbutyl]amino}-4-phenylb HETNAM 2 FI0 utan-2-ol FORMUL FI0 C15 H26 N2 O1 RESIDUE FI1 68 CONECT C1 3 C3 C8 H1 CONECT C2 3 C4 C7 H2 CONECT C3 3 C1 C9 H3 CONECT C4 3 C2 C10 H4 CONECT C5 3 C7 C9 H5 CONECT C6 3 C8 C10 H6 CONECT C7 3 C2 C5 C8 CONECT C8 3 C1 C6 C7 CONECT C9 3 C3 C5 S38 CONECT C10 3 C4 C6 CL39 CONECT C11 3 C12 C13 H11 CONECT C12 3 C11 C15 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C25 N29 CONECT C15 3 C12 N29 O33 CONECT C16 3 C26 N30 O34 CONECT C17 3 C28 N31 O35 CONECT C18 4 C19 C21 H18 H18A CONECT C19 4 C18 C26 H19 H19A CONECT C20 4 C25 C27 H20 H20A CONECT C21 4 C18 N30 H21 H21A CONECT C22 4 C25 N31 H22 H22A CONECT C23 4 C27 N29 H23 H23A CONECT C24 4 C27 N31 H24 H24A CONECT C25 4 C14 C20 C22 H25 CONECT C26 4 C16 C19 N32 H26 CONECT C27 4 C20 C23 C24 H27 CONECT C28 4 C17 N30 H28 H28A CONECT N29 3 C14 C15 C23 CONECT N30 3 C16 C21 C28 CONECT N31 3 C17 C22 C24 CONECT N32 3 C26 S38 HN32 CONECT O33 1 C15 CONECT O34 1 C16 CONECT O35 1 C17 CONECT O36 1 S38 CONECT O37 1 S38 CONECT S38 4 C9 N32 O36 O37 CONECT CL39 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN32 1 N32 END HET FI1 68 HETNAM FI1 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihyd HETNAM 2 FI1 ro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H) HETNAM 3 FI1 -yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide FORMUL FI1 C28 H29 Cl1 N4 O5 S1 RESIDUE FI3 86 CONECT CAV 4 CAW H1 H2 H3 CONECT CAW 4 CAV CBL H4 H5 CONECT CBL 3 CAW OAF NBF CONECT OAF 1 CBL CONECT NBF 3 CBL CBO H6 CONECT CBO 3 NBF CAO CAN CONECT CAO 3 CBO CAM H7 CONECT CAM 3 CAO CBN H8 CONECT CAN 3 CBO CAL H9 CONECT CAL 3 CAN CBN H10 CONECT CBN 3 CAM CAL CBC CONECT CBC 4 CBN NCB H11 H12 CONECT NCB 3 CBC CBM C4 CONECT CBM 3 NCB OAG NBG CONECT OAG 1 CBM CONECT NBG 3 CBM CBX H13 CONECT CBX 3 NBG CBU CBT CONECT CBU 3 CBX CLI CBW CONECT CLI 1 CBU CONECT CBT 3 CBX CLH CBV CONECT CLH 1 CBT CONECT CBV 3 CBT OBI CAU CONECT OBI 2 CBV CAA CONECT CAA 4 OBI H14 H15 H16 CONECT CAU 3 CBV CBW H17 CONECT CBW 3 CBU CAU OBJ CONECT OBJ 2 CBW CAB CONECT CAB 4 OBJ H18 H19 H20 CONECT C4 3 NCB C5 N3 CONECT C5 3 C4 C6 H21 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NBH CONECT NBH 3 C6 CBP H23 CONECT CBP 3 NBH CAQ CAP CONECT CAQ 3 CBP CAS H24 CONECT CAS 3 CAQ CBR H25 CONECT CAP 3 CBP CAR H26 CONECT CAR 3 CAP CBR H27 CONECT CBR 3 CAS CAR NCA CONECT NCA 3 CBR CAZ CBA CONECT CAZ 4 NCA CAX H28 H29 CONECT CAX 4 CAZ NBZ H30 H31 CONECT NBZ 3 CAX CAC CAY CONECT CAC 4 NBZ H33 H34 H35 CONECT CAY 4 NBZ CBA H36 H37 CONECT CBA 4 NCA CAY H38 H39 CONECT H1 1 CAV CONECT H2 1 CAV CONECT H3 1 CAV CONECT H4 1 CAW CONECT H5 1 CAW CONECT H6 1 NBF CONECT H7 1 CAO CONECT H8 1 CAM CONECT H9 1 CAN CONECT H10 1 CAL CONECT H11 1 CBC CONECT H12 1 CBC CONECT H13 1 NBG CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAU CONECT H18 1 CAB CONECT H19 1 CAB CONECT H20 1 CAB CONECT H21 1 C5 CONECT H22 1 C2 CONECT H23 1 NBH CONECT H24 1 CAQ CONECT H25 1 CAS CONECT H26 1 CAP CONECT H27 1 CAR CONECT H28 1 CAZ CONECT H29 1 CAZ CONECT H30 1 CAX CONECT H31 1 CAX CONECT H33 1 CAC CONECT H34 1 CAC CONECT H35 1 CAC CONECT H36 1 CAY CONECT H37 1 CAY CONECT H38 1 CBA CONECT H39 1 CBA END HET FI3 86 HETNAM FI3 N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6- HETNAM 2 FI3 {[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl HETNAM 3 FI3 )amino}methyl)phenyl]propanamide FORMUL FI3 C34 H38 Cl2 N8 O4 RESIDUE FI4 46 CONECT FAD 1 CAU CONECT CAU 3 FAD CAL CAX CONECT CAL 3 CAU CAT HAL CONECT CAT 3 CAL FAC CAH CONECT FAC 1 CAT CONECT CAH 3 CAT CAK HAH CONECT CAK 3 CAH CAX HAK CONECT CAX 3 CAU CAK OAS CONECT OAS 2 CAX CAW CONECT CAW 3 OAS NAP NAO CONECT NAP 2 CAW CBB CONECT NAO 2 CAW CAZ CONECT CAZ 3 NAO NAQ CBC CONECT NAQ 3 CAZ CAM HNAQ CONECT CAM 4 NAQ CBD HAM HAMA CONECT CBD 4 CAM OAB CAA HBD CONECT OAB 2 CBD HOAB CONECT CAA 4 CBD HAA HAAA HAAB CONECT CBC 3 CAZ CBB CBA CONECT CBB 3 NAP CBC NAR CONECT NAR 3 CBB NAN H16 CONECT NAN 2 NAR CBA CONECT CBA 3 CBC NAN CAY CONECT CAY 3 CBA CAV CAJ CONECT CAV 3 CAY CLAE CAI CONECT CLAE 1 CAV CONECT CAJ 3 CAY CAG HAJ CONECT CAG 3 CAJ CAF HAG CONECT CAF 3 CAG CAI HAF CONECT CAI 3 CAV CAF HAI CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HNAQ 1 NAQ CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HBD 1 CBD CONECT HOAB 1 OAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT H16 1 NAR END HET FI4 46 HETNAM FI4 (2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H- HETNAM 2 FI4 pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol FORMUL FI4 C20 H16 Cl1 F2 N5 O2 RESIDUE FIB 12 CONECT F6 1 C6 CONECT C6 3 F6 C1 C5 CONECT C1 3 C6 I1 C2 CONECT I1 1 C1 CONECT C5 3 C6 F5 C4 CONECT F5 1 C5 CONECT C4 3 C5 F4 C3 CONECT F4 1 C4 CONECT C3 3 C4 F3 C2 CONECT F3 1 C3 CONECT C2 3 C1 C3 F2 CONECT F2 1 C2 END HET FIB 12 HETNAM FIB 1,2,3,4,5-pentafluoro-6-iodobenzene FORMUL FIB C6 F5 I1 RESIDUE FIC 19 CONECT O12 2 C10 HO12 CONECT C10 3 O12 O11 C2 CONECT O11 1 C10 CONECT C2 3 C10 N1 C3 CONECT N1 3 C2 C8 HN1 CONECT C3 3 C2 C9 H3 CONECT C9 3 C3 C4 C8 CONECT C4 3 C9 C5 H4 CONECT C5 3 C4 F14 C6 CONECT F14 1 C5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C9 C7 CONECT HO12 1 O12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 END HET FIC 19 HETNAM FIC 5-fluoroindole-2-carboxylic acid FORMUL FIC C9 H6 F1 N1 O2 RESIDUE FID 30 CONECT C2I 3 N4 N1I O3I CONECT N4 3 C2I C5 H4 CONECT C5 3 N4 C7I O6I CONECT C7I 4 C5 C12 C8I N1I CONECT C12 3 C7I C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 F17 C15 CONECT F17 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 O10 CONECT O10 2 C11 C9 CONECT C9 4 O10 C19 C8I H9 CONECT C19 3 C9 N21 O20 CONECT N21 3 C19 H211 H212 CONECT O20 1 C19 CONECT C8I 4 C7I C9 H8I1 H8I2 CONECT N1I 3 C2I C7I H1I CONECT O6I 1 C5 CONECT O3I 1 C2I CONECT H4 1 N4 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H8I1 1 C8I CONECT H8I2 1 C8I CONECT H1I 1 N1I END HET FID 30 HETSYN FID FIDARESTAT HETNAM FID (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA HETNAM 2 FID ZOLIDINE]-2',5'-DIONE FORMUL FID C12 H10 F1 N3 O4 RESIDUE FIF 21 CONECT O6B 2 C6 H1 CONECT C6 3 O6B O6A C5 CONECT O6A 1 C6 CONECT C5 4 C6 O5 C4 H2 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H3 CONECT O4 2 C4 H4 CONECT C3 4 C4 O3 C2 H5 CONECT O3 2 C3 H6 CONECT C2 4 C3 F2 C1 H7 CONECT F2 1 C2 CONECT C1 4 O5 C2 H8 H9 CONECT H1 1 O6B CONECT H2 1 C5 CONECT H3 1 C4 CONECT H4 1 O4 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C2 CONECT H8 1 C1 CONECT H9 1 C1 END HET FIF 21 HETNAM FIF 2-deoxy-2-fluoro-alpha-L-idopyranuronosyl fluoride, bou HETNAM 2 FIF nd form FORMUL FIF C6 H9 F1 O5 RESIDUE FIH 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 S11 C14 CONECT C8 3 C7 C9 N17 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 S11 CONECT S11 2 C7 C10 CONECT F12 1 C2 CONECT C14 3 C7 O15 O16 CONECT O15 2 C14 H15 CONECT O16 1 C14 CONECT N17 3 C8 S18 H17 CONECT S18 4 N17 C20 O26 O27 CONECT C19 3 C20 C24 H19 CONECT C20 3 S18 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H24 CONECT C25 4 C23 H251 H252 H253 CONECT O26 1 S18 CONECT O27 1 S18 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H15 1 O15 CONECT H17 1 N17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET FIH 40 HETSYN FIH 5-(4-FLUOROPHENYL)-3-(TOSYLAMINO)THIOPHENE-2-CARBOXYLIC HETSYN 2 FIH ACI HETNAM FIH 5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}T HETNAM 2 FIH HIOPHENE-2-CARBOXYLIC ACID FORMUL FIH C18 H14 F1 N1 O4 S2 RESIDUE FII 54 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C6 C10 CONECT C6 4 C2 H61 H62 H63 CONECT C10 3 C2 C11 H101 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C15 H121 H122 CONECT C15 3 C12 C18 C22 CONECT C18 4 C15 H181 H182 H183 CONECT C22 3 C15 C23 H221 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C27 H241 H242 CONECT C27 3 C24 C30 C34 CONECT C30 4 C27 H301 H302 H303 CONECT C34 3 C27 C35 H341 CONECT C35 4 C34 O36 H351 H352 CONECT O36 2 C35 N42 CONECT N42 3 O36 C43 HN1 CONECT C43 3 N42 O44 C45 CONECT O44 1 C43 CONECT C45 4 C43 P46 H451 H452 CONECT P46 4 C45 O49 O50 O51 CONECT O49 1 P46 CONECT O50 2 P46 H501 CONECT O51 2 P46 H511 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H341 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN1 1 N42 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H501 1 O50 CONECT H511 1 O51 END HET FII 54 HETSYN FII FPP ANALOG HETNAM FII [(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-M HETNAM 2 FII ETHYL]-PHOSPHONIC ACID FORMUL FII C17 H30 N1 O5 P1 RESIDUE FIL 41 CONECT O19 1 C18 CONECT C18 3 O19 N20 O21 CONECT N20 3 C18 H201 H202 CONECT O21 2 C18 N2 CONECT N2 2 O21 C1 CONECT C1 3 N2 C17 C3 CONECT C17 4 C1 H171 H172 H173 CONECT C3 3 C1 C4 C16 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O7 C9 CONECT O7 2 C6 C8 CONECT C8 4 O7 H81 H82 H83 CONECT C9 3 C6 C16 O10 CONECT C16 3 C3 C9 H16 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 C15 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C11 C14 H151 H152 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET FIL 41 HETSYN FIL FILAMINAST HETNAM FIL (1E)-1-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]ETHANONE O-( HETNAM 2 FIL AMINOCARBONYL)OXIME FORMUL FIL C15 H20 N2 O4 RESIDUE FIN 48 CONECT C14 3 C15 C2 C4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C1 O1 CONECT C1 3 C17 C2 H1 CONECT C2 3 C14 C1 H2 CONECT O1 2 C17 C3 CONECT C3 4 O1 H31 H32 H33 CONECT C4 3 C14 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 S1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT S1 4 C7 O2 O3 N1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 S1 C10 HN1 CONECT C10 4 N1 C11 P1 H10 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT P1 4 C10 O4 O5 O6 CONECT O4 2 P1 HO4 CONECT O5 1 P1 CONECT O6 2 P1 HO6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET FIN 48 HETNAM FIN (1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO} HETNAM 2 FIN -2-METHYLPROPYLPHOSPHONIC ACID FORMUL FIN C17 H22 N1 O6 P1 S1 RESIDUE FIO 27 CONECT N10 3 C11 HN10 H2 CONECT C11 4 N10 C12 C15 H11 CONECT C12 3 C11 O14 OXT CONECT O14 1 C12 CONECT C15 4 C11 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 N18 H17 H17A CONECT N18 3 C17 C19 HN18 CONECT C19 3 N18 C20 N21 CONECT C20 4 C19 F1 H20 H20A CONECT N21 2 C19 HN21 CONECT F1 1 C20 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN21 1 N21 CONECT H2 1 N10 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT END HET FIO 27 HETNAM FIO N~5~-[(1E)-2-fluoroethanimidoyl]-L-ornithine FORMUL FIO C7 H14 F1 N3 O2 RESIDUE FIP 31 CONECT C3 3 C9 C2 C3P CONECT C9 3 C3 C8 C4 CONECT C8 3 C9 N1 C7 CONECT C4 3 C9 C5 H4 CONECT C2 3 C3 N1 H2 CONECT N1 3 C8 C2 HN1 CONECT C7 3 C8 C6 H7 CONECT C5 3 C4 C6 F CONECT C6 3 C7 C5 H6 CONECT F 1 C5 CONECT C3P 4 C3 C2P H3P1 H3P2 CONECT C2P 4 C3P C1P H2P1 H2P2 CONECT C1P 4 C2P OP4 H1P1 H1P2 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 1 P CONECT OP2 2 P HO2 CONECT OP3 2 P HO3 CONECT OP4 2 C1P P CONECT H4 1 C4 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT HO2 1 OP2 CONECT HO3 1 OP3 END HET FIP 31 HETNAM FIP 5-FLUOROINDOLE PROPANOL PHOSPHATE FORMUL FIP C11 H13 F1 N1 O4 P1 RESIDUE FIR 30 CONECT O3I 1 C2I CONECT O6I 1 C5 CONECT N1I 3 C2I C7I H1I CONECT C2I 3 O3I N1I N4 CONECT N4 3 C2I C5 HN4 CONECT O10 2 C11 C9 CONECT C16 3 C11 C15 H16 CONECT C11 3 O10 C16 C12 CONECT C12 3 C11 C13 C7I CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 F17 CONECT C15 3 C16 C14 H15 CONECT C9 4 O10 C19 C8I H9 CONECT C5 3 O6I N4 C7I CONECT F17 1 C14 CONECT O20 1 C19 CONECT N21 3 C19 H211 H212 CONECT C19 3 C9 O20 N21 CONECT C7I 4 N1I C12 C5 C8I CONECT C8I 4 C9 C7I H8I1 H8I2 CONECT H1I 1 N1I CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H8I1 1 C8I CONECT H8I2 1 C8I END HET FIR 30 HETSYN FIR FIDARESTAT(STEREOISOMER) HETNAM FIR (2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA HETNAM 2 FIR ZOLIDINE]-2',5'-DIONE FORMUL FIR C12 H10 F1 N3 O4 RESIDUE FIS 30 CONECT O3I 1 C2I CONECT O6I 1 C5 CONECT N1I 3 C2I C7I H1I CONECT C2I 3 O3I N1I N4 CONECT N4 3 C2I C5 HN4 CONECT F17 1 C14 CONECT C16 3 C11 C15 H16 CONECT C11 3 C16 C12 O10 CONECT C12 3 C11 C13 C7I CONECT C13 3 C12 C14 H13 CONECT C14 3 F17 C13 C15 CONECT C15 3 C16 C14 H15 CONECT O10 2 C11 C9 CONECT C5 3 O6I N4 C7I CONECT N21 3 C19 H211 H212 CONECT O20 1 C19 CONECT C19 3 N21 O20 C9 CONECT C7I 4 N1I C12 C5 C8I CONECT C8I 4 C7I C9 H8I1 H8I2 CONECT C9 4 O10 C19 C8I H9 CONECT H1I 1 N1I CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H8I1 1 C8I CONECT H8I2 1 C8I CONECT H9 1 C9 END HET FIS 30 HETSYN FIS FIDARESTAT(STEREOISOMER) HETNAM FIS (2S,4R)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA HETNAM 2 FIS ZOLIDINE]-2',5'-DIONE FORMUL FIS C12 H10 F1 N3 O4 RESIDUE FIT 63 CONECT N1 3 C4 C3 HN1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C19 C20 HN2 CONECT C4 4 N1 C5 C9 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT O1 1 C3 CONECT O2 1 C19 CONECT C1 3 C2 C9 H1 CONECT C3 3 N1 C2 O1 CONECT C7 4 C6 C8 C13 H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C4 C1 C8 C18 CONECT C10 4 C8 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C16 C17 CONECT C13 4 C7 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C12 C15 C19 H16 CONECT C17 4 C12 H17 H17A H17B CONECT C18 4 C9 H18 H18A H18B CONECT C19 3 N2 O2 C16 CONECT C20 4 N2 C21 C22 C23 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 H22 H22A H22B CONECT C23 4 C20 H23 H23A H23B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET FIT 63 HETSYN FIT FINASTERIDE HETNAM FIT (4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-butyl-4a,6a-dimeth HETNAM 2 FIT yl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradeca HETNAM 3 FIT hydro-1H-indeno[5,4-f]quinoline-7-carboxamide FORMUL FIT C23 H36 N2 O2 RESIDUE FIV 21 CONECT O2 1 C11 CONECT C11 3 O2 O1 C7 CONECT O1 2 C11 H1 CONECT C7 3 C11 C8 C5 CONECT C8 3 C7 C3 H2 CONECT C3 3 C8 C1 H3 CONECT C5 3 C7 C2 H4 CONECT C2 3 C5 C6 C1 CONECT C6 3 C2 C10 H5 CONECT C10 3 C6 C9 H6 CONECT C9 3 C10 C4 H7 CONECT C4 3 C9 C1 H8 CONECT C1 3 C3 C2 C4 CONECT H1 1 O1 CONECT H2 1 C8 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C10 CONECT H7 1 C9 CONECT H8 1 C4 END HET FIV 21 HETSYN FIV 2-naphthoic acid HETNAM FIV naphthalene-2-carboxylic acid FORMUL FIV C11 H8 O2 RESIDUE FIX 21 CONECT O1A 2 C1 HO1A CONECT C1 3 O1A O1B C2 CONECT O1B 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 O5 C6 CONECT O5 1 C5 CONECT C6 3 C5 O6 H6 CONECT O6 1 C6 CONECT HO1A 1 O1A CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 END HET FIX 21 HETSYN FIX D-Fructuronate HETNAM FIX D-fructuronic acid FORMUL FIX C6 H8 O7 RESIDUE FJ1 27 CONECT C01 4 C02 C04 H1 H2 CONECT C02 4 C01 C03 C10 C11 CONECT C03 4 C02 C06 H3 H4 CONECT C04 3 C01 C05 O12 CONECT C05 3 C04 C06 C09 CONECT C06 3 C03 C05 N07 CONECT N07 3 C06 N08 H5 CONECT N08 2 N07 C09 CONECT C09 3 C05 N08 C13 CONECT C10 4 C02 H6 H7 H8 CONECT C11 4 C02 H9 H10 H11 CONECT O12 1 C04 CONECT C13 4 C09 F14 F15 F16 CONECT F14 1 C13 CONECT F15 1 C13 CONECT F16 1 C13 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C03 CONECT H4 1 C03 CONECT H5 1 N07 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C11 END HET FJ1 27 HETNAM FJ1 6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H- HETNAM 2 FJ1 indazol-4-one FORMUL FJ1 C10 H11 F3 N2 O1 RESIDUE FJ2 41 CONECT C01 3 C02 C06 O08 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 O07 CONECT C04 3 C03 C05 C10 CONECT C05 3 C04 C06 H2 CONECT C06 3 C01 C05 CL9 CONECT O07 2 C03 H3 CONECT O08 2 C01 H4 CONECT CL9 1 C06 CONECT C10 3 C04 N11 C14 CONECT N11 2 C10 O12 CONECT O12 2 N11 C13 CONECT C13 3 O12 C14 N16 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 C20 C24 CONECT N16 3 C13 C17 H5 CONECT C17 3 N16 C18 O19 CONECT C18 4 C17 H6 H7 H8 CONECT O19 1 C17 CONECT C20 3 C15 C21 H9 CONECT C21 3 C20 C22 H10 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 H11 CONECT C24 3 C15 C23 H12 CONECT O25 2 C22 C26 CONECT C26 4 O25 H13 H14 H15 CONECT H1 1 C02 CONECT H2 1 C05 CONECT H3 1 O07 CONECT H4 1 O08 CONECT H5 1 N16 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 C26 END HET FJ2 41 HETNAM FJ2 N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl) HETNAM 2 FJ2 -1,2-oxazol-5-yl]acetamide FORMUL FJ2 C18 H15 Cl1 N2 O5 RESIDUE FJ3 31 CONECT C01 3 C02 C06 O08 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 O09 CONECT C04 3 C03 C05 C10 CONECT C05 3 C04 C06 H2 CONECT C06 3 C01 C05 C07 CONECT C07 4 C06 C16 C17 H3 CONECT O08 2 C01 H4 CONECT O09 2 C03 H5 CONECT C10 3 C04 N11 C14 CONECT N11 2 C10 O12 CONECT O12 2 N11 C13 CONECT C13 3 O12 C14 N15 CONECT C14 3 C10 C13 H6 CONECT N15 3 C13 H7 H8 CONECT C16 4 C07 H9 H10 H11 CONECT C17 4 C07 H12 H13 H14 CONECT H1 1 C02 CONECT H2 1 C05 CONECT H3 1 C07 CONECT H4 1 O08 CONECT H5 1 O09 CONECT H6 1 C14 CONECT H7 1 N15 CONECT H8 1 N15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 END HET FJ3 31 HETNAM FJ3 4-(5-amino-1,2-oxazol-3-yl)-6-(propan-2-yl)benzene-1,3- HETNAM 2 FJ3 diol FORMUL FJ3 C12 H14 N2 O3 RESIDUE FJ4 33 CONECT C01 3 C02 C04 H1 CONECT C02 3 C01 C03 O11 CONECT C03 3 C02 C06 CL CONECT C04 3 C01 C05 O10 CONECT C05 3 C04 C06 C08 CONECT C06 3 C03 C05 H2 CONECT C07 4 C08 C12 H3 H4 CONECT C08 3 C05 C07 O09 CONECT O09 1 C08 CONECT O10 2 C04 H5 CONECT O11 2 C02 H6 CONECT C12 3 C07 C13 C17 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 O18 CONECT C16 3 C15 C17 H9 CONECT C17 3 C12 C16 H10 CONECT O18 2 C15 C19 CONECT C19 4 O18 H11 H12 H13 CONECT CL 1 C03 CONECT H1 1 C01 CONECT H2 1 C06 CONECT H3 1 C07 CONECT H4 1 C07 CONECT H5 1 O10 CONECT H6 1 O11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C19 END HET FJ4 33 HETNAM FJ4 1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)eth HETNAM 2 FJ4 anone FORMUL FJ4 C15 H13 Cl1 O4 RESIDUE FJ5 66 CONECT C01 3 C02 C06 C10 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 C09 CONECT C04 3 C03 C05 O08 CONECT C05 3 C04 C06 H2 CONECT C06 3 C01 C05 O07 CONECT O07 2 C06 H3 CONECT O08 2 C04 H4 CONECT C09 4 C03 C11 C12 H5 CONECT C10 3 C01 N13 C16 CONECT C11 4 C09 H6 H7 H8 CONECT C12 4 C09 H9 H10 H11 CONECT N13 2 C10 O14 CONECT O14 2 N13 C15 CONECT C15 3 O14 C16 N25 CONECT C16 3 C10 C15 C17 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H14 CONECT C22 3 C17 C21 H15 CONECT C23 4 C20 N24 H16 H17 CONECT N24 3 C23 C31 C35 CONECT N25 3 C15 C26 H19 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 4 C26 C29 C30 H20 CONECT C29 4 C28 C30 H21 H22 CONECT C30 4 C28 C29 H23 H24 CONECT C31 4 N24 C32 H25 H26 CONECT C32 4 C31 O33 H27 H28 CONECT O33 2 C32 C34 CONECT C34 4 O33 C35 H29 H30 CONECT C35 4 N24 C34 H31 H32 CONECT H1 1 C02 CONECT H2 1 C05 CONECT H3 1 O07 CONECT H4 1 O08 CONECT H5 1 C09 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H19 1 N25 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C30 CONECT H24 1 C30 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C32 CONECT H29 1 C34 CONECT H30 1 C34 CONECT H31 1 C35 CONECT H32 1 C35 END HET FJ5 66 HETNAM FJ5 N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpho HETNAM 2 FJ5 lin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarb HETNAM 3 FJ5 oxamide FORMUL FJ5 C27 H31 N3 O5 RESIDUE FJ6 54 CONECT C01 3 C02 C06 C10 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 C09 CONECT C04 3 C03 C05 O08 CONECT C05 3 C04 C06 H2 CONECT C06 3 C01 C05 O07 CONECT O07 2 C06 H3 CONECT O08 2 C04 H4 CONECT C09 4 C03 C11 C12 H5 CONECT C10 3 C01 N13 C16 CONECT C11 4 C09 H6 H7 H8 CONECT C12 4 C09 H9 H10 H11 CONECT N13 2 C10 O14 CONECT O14 2 N13 C15 CONECT C15 3 O14 C16 N25 CONECT C16 3 C10 C15 C17 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 O23 CONECT C21 3 C20 C22 H14 CONECT C22 3 C17 C21 H15 CONECT O23 2 C20 C24 CONECT C24 4 O23 H16 H17 H18 CONECT N25 3 C15 C26 H19 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 4 C26 C29 C30 H20 CONECT C29 4 C28 C30 H21 H22 CONECT C30 4 C28 C29 H23 H24 CONECT H1 1 C02 CONECT H2 1 C05 CONECT H3 1 O07 CONECT H4 1 O08 CONECT H5 1 C09 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 N25 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C30 CONECT H24 1 C30 END HET FJ6 54 HETNAM FJ6 N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxy HETNAM 2 FJ6 phenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide FORMUL FJ6 C23 H24 N2 O5 RESIDUE FJA 59 CONECT CAA 4 CAB CAH CAQ HAA CONECT CAB 4 CAA CAC CAI HAB CONECT CAC 3 CAB CAD CAK CONECT CAD 3 CAC CAE HAD CONECT CAE 4 CAD CAF CAL CAO CONECT CAF 3 CAE CAG CAN CONECT CAG 4 CAF CAH OAS HAG CONECT CAH 4 CAA CAG OAR HAH CONECT CAI 4 CAB CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAC CAJ CAP HAK CONECT CAL 4 CAE CAM OAX HAL CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 3 CAF CAM CAU CONECT CAO 4 CAE HAO HAOA HAOB CONECT CAP 4 CAK OAT HAP HAPA CONECT CAQ 4 CAA HAQ HAQA HAQB CONECT OAR 2 CAH HOAR CONECT OAS 2 CAG HOAS CONECT OAT 2 CAP CAY CONECT CAU 4 CAN CAV CAW H24 CONECT CAV 4 CAU HAV HAVA HAVB CONECT CAW 4 CAU HAW HAWA H30 CONECT OAX 2 CAL HOAX CONECT CAY 4 OAT HAY HAYA HAYB CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAOB 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HOAR 1 OAR CONECT HOAS 1 OAS CONECT H24 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT H30 1 CAW CONECT HOAX 1 OAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY END HET FJA 59 HETSYN FJA (1S,4R,5R,6R,6aS,9S,9aE,10aR)-9-(methoxymethyl)-6,10a-d HETSYN 2 FJA imethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydr HETSYN 3 FJA odicyclopenta[a,d][8]annulene-1,4,5-triol HETNAM FJA Fusicoccin J aglycone FORMUL FJA C21 H34 O4 RESIDUE FJD 59 CONECT CL1 1 C25 CONECT C25 3 CL1 C24 S1 CONECT C24 3 C25 C22 H24 CONECT C22 3 C24 C20 H22 CONECT S1 2 C25 C20 CONECT C20 3 C22 S1 C17 CONECT C17 3 C20 O16 C10 CONECT O16 2 C17 C4 CONECT C10 3 C17 N9 H10 CONECT N9 2 C10 C4 CONECT C4 3 O16 N9 C1 CONECT C1 4 C4 N3 C2 H1 CONECT N3 3 C1 C7 C8 CONECT C7 4 N3 C14 C5 H7 CONECT C14 4 C7 C15 H141 H142 CONECT C15 4 C14 C8 H151 H152 CONECT C8 4 N3 C15 H82 H81 CONECT C5 4 C7 C2 C11 H5 CONECT C2 4 C1 C5 C6 H2 CONECT C6 3 C2 O13 N12 CONECT O13 1 C6 CONECT C11 3 C5 O18 N12 CONECT O18 1 C11 CONECT N12 3 C6 C11 C19 CONECT C19 4 N12 C21 H191 H192 CONECT C21 4 C19 C23 H211 H212 CONECT C23 4 C21 N29 H231 H232 CONECT N29 4 C23 C32 C31 C30 CONECT C32 4 N29 H321 H322 H323 CONECT C31 4 N29 H311 H312 H313 CONECT C30 4 N29 H301 H302 H303 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET FJD 59 HETNAM FJD 3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3 HETNAM 2 FJD -OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYR HETNAM 3 FJD ROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM FORMUL FJD C22 H28 Cl1 N4 O3 S1 1+ RESIDUE FJP 47 CONECT CAA 4 CAQ HAA HAAA HAAB CONECT CAB 4 CAQ HAB HABA HABB CONECT CAC 4 CAR HAC HACA HACB CONECT CAD 4 CAS HAD HADA HADB CONECT OAE 1 PAT CONECT OAF 2 PAT HOAF CONECT OAG 2 PAT HOAG CONECT CAH 3 CAK CAQ HAH CONECT CAI 3 CAL CAR HAI CONECT CAJ 3 CAM CAS HAJ CONECT CAK 4 CAH CAN HAK HAKA CONECT CAL 4 CAI CAO HAL HALA CONECT CAM 4 CAJ OAP HAM HAMA CONECT CAN 4 CAK CAR HAN HANA CONECT CAO 4 CAL CAS HAO HAOA CONECT OAP 2 CAM PAT CONECT CAQ 3 CAA CAB CAH CONECT CAR 3 CAC CAI CAN CONECT CAS 3 CAD CAJ CAO CONECT PAT 4 OAE OAF OAG OAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO END HET FJP 47 HETNAM FJP (2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydr HETNAM 2 FJP ogen phosphate FORMUL FJP C15 H27 O4 P1 RESIDUE FJY 64 CONECT C26 4 C27 N4 H1 H2 CONECT C27 4 C26 O1 H3 H4 CONECT O1 2 C27 C28 CONECT C28 4 O1 C29 H5 H6 CONECT C29 4 C28 N4 H7 H8 CONECT N4 3 C26 C29 C22 CONECT C22 3 N4 C23 C21 CONECT C23 3 C22 C19 H9 CONECT C19 3 C23 C18 N2 CONECT C21 3 C22 C20 H10 CONECT C20 3 C21 C18 H11 CONECT C18 3 C19 C20 C17 CONECT C17 4 C18 C24 C25 C16 CONECT C24 4 C17 H12 H13 H14 CONECT C25 4 C17 H15 H16 H17 CONECT C16 4 C17 N2 H18 H19 CONECT N2 3 C19 C16 C7 CONECT C7 3 N2 C8 C1 CONECT C8 3 C7 C11 C9 CONECT C11 4 C8 H20 H21 H22 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H23 CONECT C5 3 C6 C4 H24 CONECT C4 3 C5 F1 C3 CONECT F1 1 C4 CONECT C3 3 C4 C2 H25 CONECT C2 3 C1 C3 N1 CONECT N1 2 C2 C9 CONECT C9 3 C8 N1 C10 CONECT C10 3 C9 C12 C15 CONECT C12 3 C10 C13 H26 CONECT C13 3 C12 C14 H27 CONECT C14 3 C13 N3 H28 CONECT N3 2 C14 C15 CONECT C15 3 C10 N3 H29 CONECT H1 1 C26 CONECT H2 1 C26 CONECT H3 1 C27 CONECT H4 1 C27 CONECT H5 1 C28 CONECT H6 1 C28 CONECT H7 1 C29 CONECT H8 1 C29 CONECT H9 1 C23 CONECT H10 1 C21 CONECT H11 1 C20 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C6 CONECT H24 1 C5 CONECT H25 1 C3 CONECT H26 1 C12 CONECT H27 1 C13 CONECT H28 1 C14 CONECT H29 1 C15 END HET FJY 64 HETNAM FJY 4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol HETNAM 2 FJY -1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline FORMUL FJY C29 H29 F1 N4 O1 RESIDUE FJZ 44 CONECT C1 3 N1 C3 H1 CONECT N1 2 C1 C2 CONECT S1 1 C9 CONECT C2 3 N1 N2 H2 CONECT N2 3 C2 C3 HN2 CONECT C3 3 C1 N2 C4 CONECT N3 3 C7 C8 C9 CONECT C4 4 C3 C5 C6 H4 CONECT N4 3 C9 C10 HN4 CONECT C5 4 C4 C7 H5 H5A CONECT C6 4 C4 C8 H6 H6A CONECT C7 4 N3 C5 H7 H7A CONECT C8 4 N3 C6 H8 H8A CONECT C9 3 S1 N3 N4 CONECT C10 4 N4 C11 C12 H10 CONECT C11 4 C10 C13 H11 H11A CONECT C12 4 C10 C14 H12 H12A CONECT C13 4 C11 C15 H13 H13A CONECT C14 4 C12 C15 H14 H14A CONECT C15 4 C13 C14 H15 H15A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 END HET FJZ 44 HETNAM FJZ N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothio HETNAM 2 FJZ amide FORMUL FJZ C15 H24 N4 S1 RESIDUE FK1 16 CONECT C 3 BR C1 C7 CONECT N 3 C5 C6 HN CONECT BR 1 C CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 N C4 H5 CONECT C6 3 N C3 C7 CONECT C7 3 C C6 H7 CONECT HN 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 END HET FK1 16 HETNAM FK1 6-bromo-1H-indole FORMUL FK1 C8 H6 Br1 N1 RESIDUE FK5 126 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT C8 3 C9 N7 O3 CONECT C9 3 C8 C10 O4 CONECT C10 4 C9 C11 O5 O6 CONECT C11 4 C10 C12 C35 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 O7 H13 CONECT C14 4 C13 C15 O5 H14 CONECT C15 4 C14 C16 O8 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C36 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C37 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 C38 H21 CONECT C22 3 C21 C23 O9 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 O10 H24 CONECT C25 4 C24 C26 C41 H25 CONECT C26 4 C25 C27 O1 H26 CONECT C27 3 C26 C28 C42 CONECT C28 3 C27 C29 H28 CONECT C29 4 C28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 O11 H31 CONECT C32 4 C31 C33 O12 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 4 C11 H351 H352 H353 CONECT C36 4 C17 H361 H362 H363 CONECT C37 4 C19 H371 H372 H373 CONECT C38 4 C21 C39 H381 H382 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 H401 H402 CONECT C41 4 C25 H411 H412 H413 CONECT C42 4 C27 H421 H422 H423 CONECT C43 4 O7 H431 H432 H433 CONECT C44 4 O8 H441 H442 H443 CONECT C45 4 O11 H451 H452 H453 CONECT N7 3 C2 C6 C8 CONECT O1 2 C1 C26 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C9 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT O7 2 C13 C43 CONECT O8 2 C15 C44 CONECT O9 1 C22 CONECT O10 2 C24 HO10 CONECT O11 2 C31 C45 CONECT O12 2 C32 HO12 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT HO6 1 O6 CONECT HO10 1 O10 CONECT HO12 1 O12 END HET FK5 126 HETSYN FK5 K506 HETNAM FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN FORMUL FK5 C44 H69 N1 O12 RESIDUE FK9 43 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H61C H62C CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 S1 H91C H92C CONECT C13 4 C14 S1 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT S1 2 C9 C13 CONECT H6 1 O6 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 END HET FK9 43 HETNAM FK9 PROPYL THIOPROPYL ALPHA-D-MANNOPYRANOSIDE FORMUL FK9 C12 H24 O6 S1 RESIDUE FKA 143 CONECT O1 2 C1 C25 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 H31A H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N1 H61 H62 CONECT N1 3 C2 C6 C7 CONECT C7 3 N1 O3 C8 CONECT O3 1 C7 CONECT C8 3 C7 O4 C9 CONECT O4 1 C8 CONECT C9 4 C8 C10 O5 O6 CONECT C10 4 C9 C11 C34 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 O7 H12 CONECT C13 4 C12 O5 C14 H13 CONECT O5 2 C9 C13 CONECT O6 2 C9 HO6 CONECT C34 4 C10 H341 H342 H343 CONECT O7 2 C12 C42 CONECT C42 4 O7 H421 H422 H423 CONECT C14 4 C13 O8 C15 H14 CONECT O8 2 C14 C43 CONECT C43 4 O8 H431 H432 H433 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C35 C17 H16 CONECT C35 4 C16 H351 H352 H353 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C36 C19 CONECT C36 4 C18 H361 H362 H363 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C37 C21 H20 CONECT C37 4 C20 C51 H371 H372 CONECT C21 3 C20 O9 C22 CONECT O9 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 O10 C24 H23 CONECT O10 2 C23 HO0 CONECT C24 4 C23 C40 C25 H24 CONECT C40 4 C24 H401 H402 H403 CONECT C25 4 O1 C24 C26 H25 CONECT C26 3 C25 C41 C27 CONECT C41 4 C26 H411 H412 H413 CONECT C27 3 C26 C28 H27 CONECT C28 4 C27 C29 C33 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 O11 H30 CONECT C31 4 C30 C32 O12 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C28 C32 H331 H332 CONECT O11 2 C30 C44 CONECT C44 4 O11 H441 H442 H443 CONECT O12 2 C31 HO2 CONECT C51 4 C37 O17 H511 H512 CONECT O17 2 C51 C50 CONECT C50 3 O17 O23 N2 CONECT O23 1 C50 CONECT N2 3 C50 C49 HN2 CONECT C49 4 N2 C47 H491 H492 CONECT C47 3 C49 C46 C48 CONECT C46 3 C47 C45 H46 CONECT C45 3 C46 C39 H45 CONECT C39 3 C45 C38 H39 CONECT C38 3 C39 C48 H38 CONECT C48 3 C47 C38 H48 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO6 1 O6 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H14 1 C14 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT HO0 1 O10 CONECT H24 1 C24 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H25 1 C25 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HO2 1 O12 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN2 1 N2 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H48 1 C48 END HET FKA 143 HETNAM FKA BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ES HETNAM 2 FKA TER FORMUL FKA C51 H76 N2 O14 RESIDUE FKD 34 CONECT O2 2 C2 HO2 CONECT C1 3 C2 O1A O1B CONECT F1 1 C3 CONECT C2 4 O2 C1 C3 O6 CONECT C3 4 F1 C2 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H9 H9A CONECT O9 2 C9 HO9 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT HO1B 1 O1B END HET FKD 34 HETNAM FKD 3-deoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyran HETNAM 2 FKD osonic acid FORMUL FKD C9 H15 F1 O9 RESIDUE FKI 18 CONECT N 3 CA H2 H1 CONECT CA 4 N C CB HA CONECT C 3 CA O CD CONECT O 1 C CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB F1 F2 HG CONECT F1 1 CG CONECT F2 1 CG CONECT CD 3 C OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT H2 1 N CONECT H1 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG 1 CG CONECT HE1 1 OE1 END HET FKI 18 HETNAM FKI 5,5-DI-FLUORO-2-KETO-3-AMINOPENTANOIC ACID FORMUL FKI C5 H7 F2 N1 O3 RESIDUE FKL 59 CONECT N1 2 C4 C2 CONECT N3 2 C6 C2 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 N3 C5 N7 CONECT C8 3 C9 O13 N7 CONECT C10 3 C5 C9 H10 CONECT C15 3 C16 C14 H15 CONECT C17 3 C16 C18 H17 CONECT C20 4 C19 H20 H20A H20B CONECT C21 3 O22 N23 C16 CONECT C24 4 C26 N23 C25 H24 CONECT C26 4 C24 C25 H26 H26A CONECT C28 4 C27 C29 H28 H28A CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C25 4 C24 C26 H25 H25A CONECT C16 3 C15 C17 C21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 C14 CONECT C14 3 C15 C19 C9 CONECT C9 3 C8 C10 C14 CONECT O13 1 C8 CONECT N7 3 C6 C8 C12 CONECT C12 4 N7 H12 H12A H12B CONECT C2 3 N1 N3 N11 CONECT N11 3 C2 C27 HN11 CONECT C27 4 C28 N11 C32 H27 CONECT C32 4 C27 C31 H32 H32A CONECT C31 4 C32 O30 H31 H31A CONECT O30 2 C31 C29 CONECT C29 4 C28 O30 H29 H29A CONECT H4 1 C4 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN11 1 N11 CONECT H27 1 C27 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H29 1 C29 CONECT H29A 1 C29 END HET FKL 59 HETNAM FKL N-cyclopropyl-4-methyl-3-[8-methyl-7-oxo-2-(tetrahydro- HETNAM 2 FKL 2H-pyran-4-ylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6 HETNAM 3 FKL -yl]benzamide FORMUL FKL C24 H27 N5 O3 RESIDUE FKN 40 CONECT C5 3 C6 C9 C1 CONECT C6 3 C5 N7 N4 CONECT C13 3 C14 C12 H13 CONECT C15 3 C16 C14 H15 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 S26 C23 CONECT C28 4 S26 H28 H28A H28B CONECT O29 1 S26 CONECT S26 4 C22 C28 O29 O27 CONECT O27 1 S26 CONECT C19 3 C20 CL24 C18 CONECT CL24 1 C19 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 C9 CONECT C9 3 C5 C18 N8 CONECT C1 3 C5 N2 H1 CONECT N8 2 C9 N7 CONECT N7 3 C6 N8 HN7 CONECT N4 2 C6 C3 CONECT C3 3 N4 N2 O10 CONECT N2 2 C1 C3 CONECT O10 2 C3 C11 CONECT C11 3 O10 C16 C12 CONECT C16 3 C15 C11 F25 CONECT F25 1 C16 CONECT C14 3 C13 C15 F17 CONECT F17 1 C14 CONECT C12 3 C13 C11 H12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H23 1 C23 CONECT H1 1 C1 CONECT HN7 1 N7 CONECT H12 1 C12 END HET FKN 40 HETNAM FKN 3-[2-chloro-5-(methylsulfonyl)phenyl]-6-(2,4-difluoroph HETNAM 2 FKN enoxy)-1H-pyrazolo[3,4-d]pyrimidine FORMUL FKN C18 H11 Cl1 F2 N4 O3 S1 RESIDUE FKO 36 CONECT FAA 1 CAQ CONECT CAQ 3 FAA CAG CAT CONECT CAG 3 CAQ CAC HAG CONECT CAC 3 CAG CAE HAC CONECT CAE 3 CAC CAI HAE CONECT CAI 3 CAE CAT HAI CONECT CAT 3 CAQ CAI OAP CONECT OAP 2 CAT CAS CONECT CAS 3 OAP CAM CAK CONECT CAM 3 CAS CAW HAM CONECT CAK 3 CAS CAL HAK CONECT CAL 3 CAK CAX HAL CONECT CAX 3 CAL CAW CAV CONECT CAW 3 CAM CAX NAO CONECT NAO 2 CAW NAN CONECT NAN 3 NAO CAV HNAN CONECT CAV 3 CAX NAN CAU CONECT CAU 3 CAV CAR CAJ CONECT CAR 3 CAU CLB CAH CONECT CLB 1 CAR CONECT CAJ 3 CAU CAF HAJ CONECT CAF 3 CAJ CAD HAF CONECT CAD 3 CAF CAH HAD CONECT CAH 3 CAR CAD HAH CONECT HAG 1 CAG CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAN 1 NAN CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAH 1 CAH END HET FKO 36 HETNAM FKO 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-2H-indazole FORMUL FKO C19 H12 Cl1 F1 N2 O1 RESIDUE FKP 89 CONECT C1 4 O2 C2 C10 H1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C18 C19 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 O3 C7 H6 CONECT O3 2 C6 HO3 CONECT C7 4 C6 O4 C8 H7 CONECT O4 2 C7 C21 CONECT C8 4 C7 O1 C9 C17 CONECT O1 2 C8 C13 CONECT C9 4 C8 O6 C10 C11 CONECT O6 2 C9 HO6 CONECT C10 4 C1 C5 C9 C20 CONECT C11 3 C9 O7 C12 CONECT O7 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 O1 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 H151 H152 CONECT C16 4 C13 H161 H162 H163 CONECT C17 4 C8 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT C19 4 C4 H191 H192 H193 CONECT C20 4 C10 H201 H202 H203 CONECT C21 3 O4 O5 C22 CONECT O5 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N1 H251 H252 CONECT N1 3 C25 C26 C29 CONECT C26 4 N1 C27 H261 H262 CONECT C27 4 C26 N2 H271 H272 CONECT N2 3 C27 C28 C30 CONECT C28 4 N2 C29 H281 H282 CONECT C29 4 N1 C28 H291 H292 CONECT C30 4 N2 H301 H302 H303 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET FKP 89 HETNAM FKP METHYLPIPERAZINOFORSKOLIN FORMUL FKP C30 H50 N2 O7 RESIDUE FL1 64 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C29 H71 H72 CONECT C29 4 C7 N2 H291 H292 CONECT N2 3 C29 C8 HN2 CONECT C8 3 N2 S2 N3 CONECT S2 1 C8 CONECT N3 3 C8 C9 HN3 CONECT C9 3 N3 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 C15 CONECT C14 3 C9 C13 H14 CONECT C15 3 C13 O3 O4 CONECT O3 1 C15 CONECT O4 2 C15 HO4 CONECT C16 3 C12 C25 C27 CONECT C17 3 C18 C27 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O6 CONECT C20 3 C19 C28 H20 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 O7 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C16 C24 C26 CONECT C26 3 C21 C25 O5 CONECT C27 3 C16 C17 C28 CONECT C28 3 C20 C27 O5 CONECT O5 2 C26 C28 CONECT O6 1 C19 CONECT O7 2 C22 HO7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HO4 1 O4 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO7 1 O7 END HET FL1 64 HETSYN FL1 (4-SULFAMOYLPHENYLETHYLTHIOUREIDO)FLUORESCEIN HETNAM FL1 5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONOTHI HETNAM 2 FL1 OYL]AMINO}-2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC A HETNAM 3 FL1 CID FORMUL FL1 C29 H23 N3 O7 S2 RESIDUE FL2 34 CONECT C 3 C1 C5 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C6 3 C2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 F CONECT C12 4 C9 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 O O1 CONECT O 1 C14 CONECT O1 2 C14 C16 CONECT F 1 C11 CONECT C16 4 O1 H161 H162 H163 CONECT H 1 C CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET FL2 34 HETNAM FL2 FLURBIPROFEN METHYL ESTER FORMUL FL2 C16 H15 F1 O2 RESIDUE FL4 37 CONECT C4 3 C5 C3 F8 CONECT C14 3 C13 N15 N18 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C10 3 O9 N11 N15 CONECT C12 3 C13 N11 H12 CONECT C13 3 C14 C12 C16 CONECT C3 3 C4 C2 H3 CONECT F8 1 C4 CONECT C2 3 C3 F7 C1 CONECT F7 1 C2 CONECT C1 3 C6 C2 O9 CONECT O9 2 C10 C1 CONECT N11 2 C10 C12 CONECT N15 2 C14 C10 CONECT N18 3 C14 N17 HN18 CONECT N17 2 N18 C16 CONECT C16 3 C13 N17 C19 CONECT C19 3 C16 C24 C20 CONECT C24 3 C19 CL1 C23 CONECT CL1 4 C24 HL1 HL1A HL1B CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C24 C22 H23 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H3 1 C3 CONECT HN18 1 N18 CONECT HL1 1 CL1 CONECT HL1A 1 CL1 CONECT HL1B 1 CL1 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET FL4 37 HETNAM FL4 6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-1H-pyrazolo[ HETNAM 2 FL4 3,4-d]pyrimidine FORMUL FL4 C18 H12 F2 N4 O1 RESIDUE FL7 50 CONECT C 3 O CA NAO CONECT N 2 CA C13 CONECT O 1 C CONECT CL 1 CAY CONECT CA 4 C N HA HAA CONECT C13 3 N CAE CAV CONECT FAA 1 CAD CONECT CAC 3 CAD CAJ HAC CONECT CAD 3 FAA CAC CAE CONECT CAE 3 C13 CAD CAL CONECT CAJ 3 CAC CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAE CAK HAL CONECT CAM 3 CAN CAU HAM CONECT CAN 3 CAM NAO CAV CONECT NAO 3 C CAN CAP CONECT CAP 4 NAO CAQ HAP HAPA CONECT CAQ 4 CAP NAR HAQ HAQA CONECT NAR 3 CAQ CAS CAW CONECT CAS 4 NAR CAT HAS HASA CONECT CAT 4 CAS HAT HATA HATB CONECT CAU 3 CAM CAY HAU CONECT CAV 3 C13 CAN CAZ CONECT CAW 4 NAR CAX HAW HAWA CONECT CAX 4 CAW HAX HAXA HAXB CONECT CAY 3 CL CAU CAZ CONECT CAZ 3 CAV CAY HAZ CONECT HA 1 CA CONECT HAA 1 CA CONECT HAC 1 CAC CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT CONECT HAU 1 CAU CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAZ 1 CAZ END HET FL7 50 HETNAM FL7 Flurazepam FORMUL FL7 C21 H23 Cl1 F1 N3 O1 RESIDUE FL8 32 CONECT BR3 1 C3' CONECT BR5 1 C5' CONECT O1 2 C2 C8A CONECT C2 3 O1 C3 C1' CONECT C3 3 C2 C4 C3B CONECT C4 3 C3 C4A O4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H51 CONECT C6 3 C5 C7 O6 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C8A H81 CONECT C8A 3 O1 C4A C8 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 BR3 C2' C4' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 BR5 C4' C6' CONECT C6' 3 C1' C5' H6'1 CONECT O4' 2 C4' H4'O CONECT C3B 4 C3 H3'1 H3'2 H3'3 CONECT O4 1 C4 CONECT O6 2 C6 HO61 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H2'1 1 C2' CONECT H6'1 1 C6' CONECT H4'O 1 O4' CONECT H3'1 1 C3B CONECT H3'2 1 C3B CONECT H3'3 1 C3B CONECT HO61 1 O6 END HET FL8 32 HETNAM FL8 6,4'-DIHYDROXY-3-METHYL-3',5'-DIBROMOFLAVONE FORMUL FL8 C16 H10 Br2 O4 RESIDUE FL9 31 CONECT C2 3 C3 C21 O1 CONECT C3 3 C2 C3A O3 CONECT C3A 3 C3 C4 C7A CONECT C4 3 C3A C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 O6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 C3A C7 O1 CONECT C21 3 C2 C1' H21 CONECT C1' 3 C21 C2' C6' CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' BR1 CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' BR2 CONECT C6' 3 C1' C5' H6' CONECT BR1 1 C3' CONECT BR2 1 C5' CONECT O1 2 C2 C7A CONECT O3 1 C3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' HO4' CONECT H5 1 C5 CONECT H7 1 C7 CONECT H21 1 C21 CONECT H6' 1 C6' CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO2' 1 O2' CONECT HO4' 1 O4' END HET FL9 31 HETNAM FL9 3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE FORMUL FL9 C15 H8 Br2 O6 RESIDUE FLA 13 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA F1 F2 F3 CONECT OXT 2 C HXT CONECT F1 1 CB CONECT F2 1 CB CONECT F3 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT END HET FLA 13 HETNAM FLA TRIFLUOROALANINE FORMUL FLA C3 H4 F3 N1 O2 RESIDUE FLB 32 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O1 H4 H5 CONECT C3 4 C4 O1 H6 H7 CONECT C6 3 C5 C7 H8 CONECT C5 3 C6 C10 O2 CONECT C7 3 C6 C8 C11 CONECT C4 4 C3 O2 H9 H10 CONECT C10 3 C5 C9 H11 CONECT C8 3 C7 C9 H12 CONECT C9 3 C10 C8 C12 CONECT O1 2 C2 C3 CONECT O2 2 C5 C4 CONECT F6 1 C12 CONECT C12 4 C9 F6 F4 F5 CONECT F4 1 C12 CONECT F5 1 C12 CONECT C11 4 C7 F3 F2 F1 CONECT F3 1 C11 CONECT F2 1 C11 CONECT F1 1 C11 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C6 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C10 CONECT H12 1 C8 END HET FLB 32 HETNAM FLB 1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene FORMUL FLB C12 H12 F6 O2 RESIDUE FLC 18 CONECT CAC 3 CA OA1 OA2 CONECT CA 4 CAC CB HA1 HA2 CONECT CB 4 CA CBC CG OHB CONECT CBC 3 CB OB1 OB2 CONECT CG 4 CB CGC HG1 HG2 CONECT CGC 3 CG OG1 OG2 CONECT OA1 1 CAC CONECT OA2 1 CAC CONECT OB1 1 CBC CONECT OB2 1 CBC CONECT OG1 1 CGC CONECT OG2 1 CGC CONECT OHB 2 CB HOB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOB 1 OHB END HET FLC 18 HETNAM FLC CITRATE ANION FORMUL FLC C6 H5 O7 3- RESIDUE FLD 98 CONECT C1 3 N2 C17 H1 CONECT N2 3 C1 C3 C19 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C6 C12 H5 CONECT C6 3 C5 C13 H6 CONECT N7 3 C13 C14 HN7 CONECT C8 3 C9 C14 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C11 CONECT O10 2 C10 C18 CONECT C11 3 C10 C15 H11 CONECT C12 3 C4 C5 C17 CONECT C13 3 C6 N7 C16 CONECT C14 3 N7 C8 C15 CONECT C15 3 C11 C14 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C1 C12 C16 CONECT C18 4 O10 H181 H182 H183 CONECT C19 4 N2 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 4 C20 C22 HN21 HN22 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 COX H241 H242 CONECT C1X 3 N2X CHX H1X CONECT N2X 3 C1X C3X CJX CONECT C3X 3 N2X C4X H3X CONECT C4X 3 C3X CCX H4X CONECT C5X 3 C6X CCX H5X CONECT C6X 3 C5X CDX H6X CONECT N7X 3 CDX CEX HN7X CONECT C8X 3 C9X CEX H8X CONECT C9X 3 C8X CAX H9X CONECT CAX 3 C9X OAX CBX CONECT OAX 2 CAX CIX CONECT CBX 3 CAX CFX H11X CONECT CCX 3 C4X C5X CHX CONECT CDX 3 C6X N7X CGX CONECT CEX 3 N7X C8X CFX CONECT CFX 3 CBX CEX CGX CONECT CGX 3 CDX CFX CHX CONECT CHX 3 C1X CCX CGX CONECT CIX 4 OAX HX81 HX82 HX83 CONECT CJX 4 N2X CKX HX91 HX92 CONECT CKX 4 CJX NLX HX01 HX02 CONECT NLX 4 CKX CMX HN1X HN2X CONECT CMX 4 NLX CNX HX21 HX22 CONECT CNX 4 CMX COX HX31 HX32 CONECT COX 4 C24 CNX HX41 HX42 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN21 1 N21 CONECT HN22 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H1X 1 C1X CONECT H3X 1 C3X CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H6X 1 C6X CONECT HN7X 1 N7X CONECT H8X 1 C8X CONECT H9X 1 C9X CONECT H11X 1 CBX CONECT HX81 1 CIX CONECT HX82 1 CIX CONECT HX83 1 CIX CONECT HX91 1 CJX CONECT HX92 1 CJX CONECT HX01 1 CKX CONECT HX02 1 CKX CONECT HN1X 1 NLX CONECT HN2X 1 NLX CONECT HX21 1 CMX CONECT HX22 1 CMX CONECT HX31 1 CNX CONECT HX32 1 CNX CONECT HX41 1 COX CONECT HX42 1 COX END HET FLD 98 HETSYN FLD FLEXI-DI HETNAM FLD BIS-(N-ETHYLPYRIDINIUM-(3-METHOXYCARBAZOLE))HEXANE-1,6- HETNAM 2 FLD DIAMINE FORMUL FLD C42 H48 N6 O2 4+ RESIDUE FLE 31 CONECT N 3 CA C2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT C2 3 N O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 O8 C5 CONECT O8 2 C4 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 O8 C6 H7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET FLE 31 HETNAM FLE FUROYL-LEUCINE FORMUL FLE C11 H15 N1 O4 RESIDUE FLF 30 CONECT C1 3 C2 C6 C7 CONECT O1 1 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT O2 2 C7 HO2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N CONECT C7 3 C1 O1 O2 CONECT N 3 C6 C1' HN1 CONECT C1' 3 N C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' C7' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C3' F1 F2 F3 CONECT F1 1 C7' CONECT F2 1 C7' CONECT F3 1 C7' CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET FLF 30 HETSYN FLF FLUFENAMIC ACID HETNAM FLF 2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID FORMUL FLF C14 H10 F3 N1 O2 RESIDUE FLG 49 CONECT S1 1 C21 CONECT C21 3 S1 N1 N2 CONECT N1 3 C21 C17 HN2 CONECT C17 3 N1 C18 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C14 CONECT C20 3 C19 O4 O5 CONECT O4 2 C20 H4 CONECT O5 1 C20 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C19 C15 C10 CONECT C10 3 C14 C9 C11 CONECT C9 3 C10 C4 C8 CONECT C4 3 C9 O2 C5 CONECT O2 2 C4 C3 CONECT C5 3 C4 C6 H5 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 O3 CONECT O3 1 C6 CONECT C11 3 C10 C3 C12 CONECT C3 3 O2 C11 C2 CONECT C2 3 C3 C1 H2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C1 H13 CONECT C1 3 C2 C13 O1 CONECT O1 2 C1 HO1 CONECT N2 3 C21 C22 HN1 CONECT C22 4 N2 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT H18 1 C18 CONECT H4 1 O4 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN1 1 N2 CONECT HO1 1 O1 CONECT HN2 1 N1 END HET FLG 49 HETNAM FLG FLUORESCEINYLTHIOUREIDO FORMUL FLG C23 H18 N2 O5 S1 RESIDUE FLH 4 CONECT C1 3 O1 H11 H12 CONECT O1 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 END HET FLH 4 HETSYN FLH METHANAL, OXOMETHANE, OXYMETHYLENE, METHYLENE OXIDE, FO HETSYN 2 FLH RMIC ALDEHYDE, METHYL ALDEHYDE HETNAM FLH FORMALDEHYDE FORMUL FLH C1 H2 O1 RESIDUE FLI 102 CONECT C1 3 O1 C2 O30 CONECT O1 1 C1 CONECT C2 4 C1 C3 C1P H2 CONECT C3 4 C2 C4 OA3 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 OA5 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 OA7 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 OA9 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 OB1 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 OB3 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 OB5 H15 CONECT C16 3 C15 C17 C29 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C1P 4 C2 C2P H1P H1PA CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 O30 H27 CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C16 H29 H29A H29B CONECT C2P 4 C1P C3P H2P H2PA CONECT O30 2 C1 C27 CONECT C3P 4 C2P C4P H3P H3PA CONECT C4P 4 C3P C5P H4P H4PA CONECT C5P 4 C4P C6P H5P H5PA CONECT C6P 4 C5P H6P H6PA H6PB CONECT OA3 2 C3 HOA3 CONECT OA5 2 C5 HOA5 CONECT OA7 2 C7 HOA7 CONECT OA9 2 C9 HOA9 CONECT OB1 2 C11 HOB1 CONECT OB3 2 C13 HOB3 CONECT OB5 2 C15 HOB5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4P 1 C4P CONECT H4PA 1 C4P CONECT H5P 1 C5P CONECT H5PA 1 C5P CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H6PB 1 C6P CONECT HOA3 1 OA3 CONECT HOA5 1 OA5 CONECT HOA7 1 OA7 CONECT HOA9 1 OA9 CONECT HOB1 1 OB1 CONECT HOB3 1 OB3 CONECT HOB5 1 OB5 END HET FLI 102 HETSYN FLI Filipin I HETNAM FLI (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,28R)-3 HETNAM 2 FLI -hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-dimethyloxa HETNAM 3 FLI cyclooctacosa-17,19,21,23,25-pentaen-2-one FORMUL FLI C35 H58 O9 RESIDUE FLL 60 CONECT F2 1 C38 CONECT C38 3 F2 C39 C37 CONECT C39 3 C38 N23 H39 CONECT N23 3 C39 RU20 C40 CONECT N21 3 RU20 C24 C25 CONECT N16 3 RU20 C11 C8 CONECT C11 3 N16 C12 H11 CONECT C12 3 C11 C10 H12 CONECT C10 3 C12 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 N16 C9 C7 CONECT C7 4 C8 N15 H7 H7A CONECT C13 2 RU20 O14 CONECT O14 1 C13 CONECT N15 3 RU20 C7 C18 CONECT C18 3 N15 C19 C5 CONECT C19 3 C18 C3 H19 CONECT C3 3 C19 C4 H3 CONECT C4 3 C3 C6 H4 CONECT C6 3 C4 C5 H6 CONECT C5 3 C18 C6 H5 CONECT CL17 1 RU20 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C40 C35 CONECT C40 3 N23 C36 C24 CONECT C35 3 C36 C34 C32 CONECT C34 3 C35 N22 O42 CONECT N22 3 C34 C33 HN22 CONECT O42 1 C34 CONECT C32 3 C35 C33 C31 CONECT C33 3 N22 C32 O41 CONECT O41 1 C33 CONECT C31 3 C32 C24 C30 CONECT C24 3 N21 C40 C31 CONECT C30 3 C31 C25 C29 CONECT C25 3 N21 C30 C26 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 O1 C27 CONECT O1 2 C28 HO1 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H39 1 C39 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H37 1 C37 CONECT HN22 1 N22 CONECT H29 1 C29 CONECT HO1 1 O1 CONECT H27 1 C27 CONECT H26 1 C26 END HET FLL 60 HETNAM FLL OCTAHEDRAL RU-PYRIDOCARBAZOLE FORMUL FLL C30 H18 Cl1 F1 N5 O4 Ru1 RESIDUE FLM 17 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 C7 F8 CONECT C4 4 C1 HC41 HC42 HC43 CONECT C5 3 C2 C9 HC5 CONECT N6 3 C2 HN61 HN62 CONECT C7 3 C3 C9 HC7 CONECT F8 1 C3 CONECT C9 3 C5 C7 HC9 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC5 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC7 1 C7 CONECT HC9 1 C9 END HET FLM 17 HETNAM FLM 3-FLUORO-2-METHYL-ANILINE FORMUL FLM C7 H8 F1 N1 RESIDUE FLN 27 CONECT O1 2 C8A C2 CONECT C8A 3 O1 C4A C8 CONECT C4A 3 C8A C4 C5 CONECT C4 3 C4A C3 O4 CONECT C3 3 C4 C2 H3 CONECT C2 3 O1 C3 C1' CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O4 1 C4 CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C8A C7 H8 CONECT H3 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET FLN 27 HETSYN FLN FLAVONE HETNAM FLN 2-PHENYL-4H-CHROMEN-4-ONE FORMUL FLN C15 H10 O2 RESIDUE FLO 1 END HET FLO 1 HETNAM FLO FLUORO GROUP FORMUL FLO F1 RESIDUE FLP 31 CONECT C 3 C1 C5 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C6 3 C2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 F CONECT C12 4 C9 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 O O1 CONECT O 1 C14 CONECT O1 2 C14 HO1 CONECT F 1 C11 CONECT H 1 C CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO1 1 O1 END HET FLP 31 HETNAM FLP FLURBIPROFEN FORMUL FLP C15 H13 F1 O2 RESIDUE FLQ 66 CONECT C1 3 O1 C2 C13 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O2 C11 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O3 C7 CONECT O3 2 C6 HO3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 C5' O8' CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 O4 N1 C1' CONECT C16 4 C17 C20 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N1 H191 H192 CONECT O4 1 C14 CONECT N1 3 C14 C19 HN1 CONECT C1' 3 C14 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C9' CONECT C5' 3 C10 C4' C6' CONECT C6' 3 C1' C5' H6' CONECT O8' 2 C10 C9' CONECT C9' 3 C4' O8' O9' CONECT O9' 1 C9' CONECT C20 4 C16 C21 H201 H202 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 HN2 CONECT C22 3 N2 O5 C23 CONECT O5 1 C22 CONECT C23 4 C22 H231 H232 H233 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN1 1 N1 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN2 1 N2 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET FLQ 66 HETSYN FLQ FLUORESCEIN ADDUCT HETNAM FLQ N-[6-(ACETYLAMINO)HEXYL]-3',6'-DIHYDROXY-3-OXO-3H-SPIRO HETNAM 2 FLQ [2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXAMIDE FORMUL FLQ C29 H28 N2 O7 RESIDUE FLR 31 CONECT C1 3 C C2 H1 CONECT C 3 C1 C5 H2 CONECT C5 3 C C4 H3 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H5 CONECT C2 3 C1 C3 C6 CONECT C6 3 C2 C11 C7 CONECT C11 3 C6 C10 F CONECT C10 3 C11 C9 H6 CONECT F 1 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 C12 CONECT C12 4 C9 C13 C14 H9 CONECT C13 4 C12 H10 H11 H12 CONECT C14 3 C12 O1 O CONECT O1 1 C14 CONECT O 2 C14 H13 CONECT H1 1 C1 CONECT H2 1 C CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 C3 CONECT H6 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 O END HET FLR 31 HETSYN FLR Flurbirprofen, R-form HETNAM FLR (2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid FORMUL FLR C15 H13 F1 O2 RESIDUE FLS 47 CONECT C1 4 C2 C3 N17 H1 CONECT C2 4 C1 H2 H2A H2B CONECT C3 4 C1 S4 H3 H3A CONECT C5 4 S4 H5 H5A H5B CONECT C7 3 C8 N6 O16 CONECT C8 3 C7 C9 O18 CONECT O29 1 S4 CONECT S4 4 C3 C5 O29 O28 CONECT O28 1 S4 CONECT N17 3 C1 C14 HN17 CONECT C14 3 N17 N15 N13 CONECT N15 2 C14 C10 CONECT C10 3 N15 N6 C11 CONECT N6 3 C7 C10 C20 CONECT C20 4 N6 H20 H20A H20B CONECT N13 2 C14 C12 CONECT C12 3 N13 C11 H12 CONECT C11 3 C10 C12 C9 CONECT C9 3 C8 C11 H9 CONECT O16 1 C7 CONECT O18 2 C8 C19 CONECT C19 3 O18 C25 C21 CONECT C25 3 C19 F26 C24 CONECT F26 1 C25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 F27 C22 CONECT F27 1 C23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C19 C22 H21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H21 1 C21 END HET FLS 47 HETNAM FLS 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(m HETNAM 2 FLS ethylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)- HETNAM 3 FLS one FORMUL FLS C18 H18 F2 N4 O4 S1 RESIDUE FLT 33 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C1 CONECT C1 4 OH C2 F1 C3 CONECT C2 3 C1 O3 O4 CONECT F1 1 C1 CONECT O1 2 C3 HO11 CONECT O2 1 C3 CONECT O3 2 C2 HO31 CONECT O4 1 C2 CONECT C3 3 C1 O1 O2 CONECT O 1 C CONECT C 3 CA O OXT CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HO11 1 O1 CONECT HO31 1 O3 CONECT HXT 1 OXT END HET FLT 33 HETNAM FLT FLUOROMALONYL TYROSINE FORMUL FLT C12 H12 F1 N1 O7 RESIDUE FLU 37 CONECT C1 3 O1 C2 C13 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O2 C11 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O3 C7 CONECT O3 1 C6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 C14 CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C19 O4 O5 CONECT O4 1 C20 CONECT O5 2 C20 HO5 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO5 1 O5 END HET FLU 37 HETSYN FLU FLUORESCEIN HETNAM FLU 2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID FORMUL FLU C20 H12 O5 RESIDUE FLV 21 CONECT OAB 1 CAM CONECT CAM 3 OAB CAN CAJ CONECT CAN 3 CAM CAH CAO CONECT CAH 3 CAN CAI HAH CONECT CAI 3 CAH OAC CAF CONECT OAC 2 CAI HAC CONECT CAF 3 CAI CAK HAF CONECT CAK 3 CAF OAE CAO CONECT OAE 2 CAK HAE CONECT CAO 3 CAN CAK CAL CONECT CAL 3 CAO OAA CAG CONECT OAA 1 CAL CONECT CAG 3 CAL CAJ HAG CONECT CAJ 3 CAM CAG OAD CONECT OAD 2 CAJ HAD CONECT HAH 1 CAH CONECT HAC 1 OAC CONECT HAF 1 CAF CONECT HAE 1 OAE CONECT HAG 1 CAG CONECT HAD 1 OAD END HET FLV 21 HETSYN FLV 2,5,7-TRIHYDROXYNAPHTHOQUINONE HETNAM FLV FLAVIOLIN FORMUL FLV C10 H6 O5 RESIDUE FLW 49 CONECT C14 3 C15 C13 H14 CONECT C15 3 C14 F27 C16 CONECT C20 4 C21 C19 H20 H20A CONECT C21 4 C20 O22 H21 H21A CONECT C23 4 C19 C24 H23 H23A CONECT C29 4 N7 H29 H29A H29B CONECT F28 1 C13 CONECT C13 3 C14 F28 C12 CONECT F27 1 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 O11 CONECT O11 2 C12 C9 CONECT C9 3 O11 C10 C8 CONECT C10 3 C9 C5 H10 CONECT C5 3 C10 C4 C6 CONECT C4 3 C5 N1 H4 CONECT N1 2 C4 C2 CONECT C8 3 C9 O26 N7 CONECT O26 1 C8 CONECT N7 3 C29 C8 C6 CONECT C6 3 C5 N7 N3 CONECT N3 2 C6 C2 CONECT C2 3 N1 N3 N18 CONECT N18 3 C2 C19 HN18 CONECT C19 4 C20 C23 N18 H19 CONECT C24 4 C23 O25 H24 H24A CONECT O25 2 C24 HO25 CONECT O22 2 C21 HO22 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H10 1 C10 CONECT H4 1 C4 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO25 1 O25 CONECT HO22 1 O22 END HET FLW 49 HETNAM FLW 6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxyethyl HETNAM 2 FLW )propyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one FORMUL FLW C19 H20 F2 N4 O4 RESIDUE FLX 57 CONECT N 3 C17 CA HN CONECT C17 3 N O5 C18 CONECT O5 1 C17 CONECT C18 3 C17 O6 C19 CONECT O6 2 C18 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 O6 C20 H21 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C C1 HN1 CONECT C1 4 N1 C2 P1 H1 CONECT C2 4 C1 C3 H21A H22 CONECT C3 3 C2 C6 C4 CONECT C6 3 C3 C5 C7 CONECT C5 3 C6 N2 C10 CONECT C7 3 C6 C8 H7 CONECT C4 3 C3 N2 H4 CONECT N2 3 C5 C4 HN2 CONECT C10 3 C5 C9 H10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT P1 4 C1 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 HOP2 CONECT O3 2 P1 HOP3 CONECT HN 1 N CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HOP2 1 O2 CONECT HOP3 1 O3 END HET FLX 57 HETNAM FLX N-[(FURAN-2-YL)CARBONYL]-(S)-LEUCYL-(R)-[1-AMINO-2(1H-I HETNAM 2 FLX NDOL-3-YL)ETHYL]-PHOSPHONIC ACID FORMUL FLX C21 H26 N3 O6 P1 RESIDUE FLY 41 CONECT C2 3 N1 C4 H2 CONECT C3 3 C4 N8 N10 CONECT N1 2 C2 C9 CONECT C4 3 C2 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 O16 CONECT C7 3 C6 O15 N8 CONECT C9 3 N1 N10 N12 CONECT C11 4 C13 C14 N12 H11 CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 C11 H14 H14A H14B CONECT C17 3 C18 C22 O16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 F24 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 F23 CONECT F24 1 C20 CONECT F23 1 C22 CONECT O16 2 C6 C17 CONECT O15 1 C7 CONECT N8 3 C3 C7 C25 CONECT C25 4 N8 H25 H25A H25B CONECT N10 2 C3 C9 CONECT N12 3 C9 C11 HN12 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN12 1 N12 END HET FLY 41 HETNAM FLY 6-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amin HETNAM 2 FLY o]pyrido[2,3-d]pyrimidin-7(8H)-one FORMUL FLY C17 H16 F2 N4 O2 RESIDUE FLZ 46 CONECT O11 2 C9 C12 CONECT C10 3 C5 C9 H10 CONECT C6 3 C5 N7 N3 CONECT C5 3 C10 C6 C4 CONECT C4 3 C5 N1 H4 CONECT C2 3 N1 N3 N20 CONECT C9 3 O11 C10 C8 CONECT C12 3 O11 C15 C19 CONECT C14 4 N7 H14 H14A H14B CONECT C22 4 C21 C23 H22 H22A CONECT C15 3 C12 C16 H15 CONECT C17 3 C16 C18 H17 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C19 H18 CONECT O13 1 C8 CONECT C8 3 C9 O13 N7 CONECT C19 3 C12 C18 H19 CONECT N1 2 C4 C2 CONECT N7 3 C6 C14 C8 CONECT N3 2 C6 C2 CONECT N20 3 C2 C21 HN20 CONECT C21 4 C22 N20 C26 H21 CONECT C26 4 C21 C25 H26 H26A CONECT C25 4 C26 O24 H25 H25A CONECT O24 2 C25 C23 CONECT C23 4 C22 O24 H23 H23A CONECT H10 1 C10 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H23 1 C23 CONECT H23A 1 C23 END HET FLZ 46 HETNAM FLZ 8-methyl-6-phenoxy-2-(tetrahydro-2H-pyran-4-ylamino)pyr HETNAM 2 FLZ ido[2,3-d]pyrimidin-7(8H)-one FORMUL FLZ C19 H20 N4 O3 RESIDUE FM0 32 CONECT OAA 1 CAP CONECT OAB 2 PAR HOAB CONECT OAC 2 PAS HOAC CONECT OAD 2 CAP HOAD CONECT OAE 2 CAQ HOAE CONECT OAF 2 PAR HOAF CONECT OAG 1 PAR CONECT OAH 1 PAS CONECT FAI 1 CAJ CONECT CAJ 4 FAI CAQ HAJ HAJA CONECT CAK 4 CAL OAN HAK HAKA CONECT CAL 4 CAK CAQ HAL HALA CONECT CAM 4 CAP CAQ HAM HAMA CONECT OAN 2 CAK PAS CONECT OAO 2 PAR PAS CONECT CAP 3 OAA OAD CAM CONECT CAQ 4 OAE CAJ CAL CAM CONECT PAR 4 OAB OAF OAG OAO CONECT PAS 4 OAC OAH OAN OAO CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM END HET FM0 32 HETSYN FM0 6-fluoromevalonate 5-diphosphate HETNAM FM0 (3R)-3-(fluoromethyl)-3-hydroxy-5-{[(S)-hydroxy(phospho HETNAM 2 FM0 nooxy)phosphoryl]oxy}pentanoic acid FORMUL FM0 C6 H13 F1 O10 P2 RESIDUE FM1 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 C66 HN61 CONECT N7 3 C5 N8 H7 CONECT N8 2 N7 C9 CONECT C9 3 C4 N8 C1' CONECT C1' 4 C9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C66 4 N6 H661 H662 H663 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT H7 1 N7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H661 1 C66 CONECT H662 1 C66 CONECT H663 1 C66 END HET FM1 35 HETSYN FM1 N7-METHYL-FORMYCIN A HETNAM FM1 2-HYDROXYMETHYL-5-(7-METHYLAMINO-3H-PYRAZOLO[4,3-D]PYRI HETNAM 2 FM1 MIDIN-3-YL)-TETRAHYDRO-FURAN-3,4-DIOL FORMUL FM1 C11 H15 N5 O4 RESIDUE FM2 36 CONECT N1 3 C2 C6 C11 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 3 C5 N8 H7 CONECT N8 2 N7 C9 CONECT C9 3 C4 N8 C1' CONECT C1' 4 C9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C11 4 N1 H111 H112 H113 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H7 1 N7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET FM2 36 HETSYN FM2 6-METHYL-FORMYCIN A HETNAM FM2 2-(7-AMINO-6-METHYL-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-5 HETNAM 2 FM2 -HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL FORMUL FM2 C11 H16 N5 O4 1+ RESIDUE FM4 20 CONECT O 2 C1 C2 CONECT P 4 C1 O1P O2P O3P CONECT C1 4 O P C2 H1 CONECT C2 4 O C1 C3 H2 CONECT O2 1 P2 CONECT P2 4 O2 O3 O4 O2P CONECT C3 4 C2 H3 H3A H3B CONECT O3 2 P2 HO3 CONECT O4 2 P2 HO4 CONECT O1P 2 P HO1P CONECT O2P 2 P P2 CONECT O3P 1 P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO1P 1 O1P END HET FM4 20 HETNAM FM4 [(2R,3S)-3-methyloxiran-2-yl]-phosphonooxy-phosphinic a HETNAM 2 FM4 cid FORMUL FM4 C3 H8 O7 P2 RESIDUE FM5 34 CONECT CL2 1 C9 CONECT C9 3 CL2 C10 C8 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C8 3 C9 CL1 C7 CONECT CL1 1 C8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 C4 CONECT C4 4 C6 PA1 C3 H4 CONECT PA1 4 C4 OP1 OP2 OP3 CONECT OP1 2 PA1 HP1 CONECT OP2 2 PA1 HP2 CONECT OP3 1 PA1 CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 N1 H21C H22C CONECT N1 3 C2 O2 C1 CONECT O2 2 N1 HO2C CONECT C1 3 N1 O1 C5 CONECT O1 1 C1 CONECT C5 4 C1 H51C H52C H53C CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HP1 1 OP1 CONECT HP2 1 OP2 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT HO2C 1 O2 END HET FM5 34 HETNAM FM5 3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOS HETNAM 2 FM5 PHONIC ACID FORMUL FM5 C11 H14 Cl2 N1 O5 P1 RESIDUE FM6 41 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 CL1 C9 CONECT CL1 1 C8 CONECT C9 3 C8 CL2 C10 CONECT CL2 1 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C11 C4 CONECT C4 4 C6 PA1 C3 H4 CONECT PA1 4 C4 OP1 OP3 OP2 CONECT OP1 2 PA1 HP1 CONECT OP3 2 PA1 HP3 CONECT OP2 1 PA1 CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 N1 H21C H22C CONECT N1 3 C2 O2 C1 CONECT O2 2 N1 H2O CONECT C1 3 N1 O1 C12 CONECT O1 1 C1 CONECT C12 3 C1 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H4 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HP1 1 OP1 CONECT HP3 1 OP3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H2O 1 O2 END HET FM6 41 HETSYN FM6 [3-[benzoyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl HETSYN 2 FM6 ]phosphonic acid HETNAM FM6 [(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl(phenylcarbonyl HETNAM 2 FM6 )amino]propyl]phosphonic acid FORMUL FM6 C16 H16 Cl2 N1 O5 P1 RESIDUE FM7 56 CONECT F1 1 C30 CONECT C3 4 C2 C1 H31C H32C CONECT C30 4 F1 F2 F3 C20 CONECT F2 1 C30 CONECT F3 1 C30 CONECT C20 3 C30 C21 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C18 H23 CONECT C19 3 C20 C18 H19 CONECT C18 3 C23 C19 N2 CONECT N2 3 C18 C13 H2 CONECT C13 3 N2 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 C4 CONECT C4 3 C12 O1 N1 CONECT O1 1 C4 CONECT N1 3 C4 O2 C2 CONECT O2 2 N1 HA CONECT C2 4 C3 N1 H21C H22C CONECT C1 4 C3 PA1 C6 H1 CONECT PA1 4 C1 OP3 OP2 OP1 CONECT OP3 2 PA1 HP3 CONECT OP2 1 PA1 CONECT OP1 2 PA1 HP1 CONECT C6 3 C1 C11 C7 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 CL2 C8 CONECT CL2 1 C9 CONECT C8 3 C9 CL1 C7 CONECT CL1 1 C8 CONECT C7 3 C6 C8 H7 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H1 1 C1 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H2 1 N2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HA 1 O2 CONECT HP3 1 OP3 CONECT HP1 1 OP1 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H10 1 C10 END HET FM7 56 HETNAM FM7 [(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(triflu HETNAM 2 FM7 oromethyl)phenyl]amino]phenyl]carbonyl-amino]propyl]pho HETNAM 3 FM7 sphonic acid FORMUL FM7 C23 H20 Cl2 F3 N2 O5 P1 RESIDUE FM8 50 CONECT C1 3 N1 O1 C12 CONECT N1 3 C1 C2 O2 CONECT O1 1 C1 CONECT CL1 1 C8 CONECT C2 4 N1 C3 H2 H2A CONECT N2 3 N3 C18 C20 CONECT O2 2 N1 HO2 CONECT CL2 1 C9 CONECT C3 4 C2 C4 H3 H3A CONECT N3 2 N2 C19 CONECT C4 4 C3 C6 PA1 H4 CONECT N4 2 C19 C20 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 CL1 C7 C9 CONECT C9 3 CL2 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C1 C13 C17 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 N2 C13 H18 H18A CONECT C19 3 N3 N4 H19 CONECT C20 3 N2 N4 H20 CONECT PA1 4 C4 OP1 OP2 OP3 CONECT OP1 1 PA1 CONECT OP2 2 PA1 HOP2 CONECT OP3 2 PA1 HOP3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET FM8 50 HETNAM FM8 [(1S)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1H-1,2,4-tri HETNAM 2 FM8 azol-1-ylmethyl)benzoyl]amino}propyl]phosphonic acid FORMUL FM8 C19 H19 Cl2 N4 O5 P1 RESIDUE FM9 44 CONECT C1 3 N1 N2 H1 CONECT N1 2 C1 C4 CONECT S1 2 C6 C7 CONECT O1 1 C8 CONECT F1 1 C13 CONECT C10 3 C11 C15 C8 CONECT C11 3 C10 C12 H2 CONECT C12 3 C11 C13 H3 CONECT C13 3 F1 C12 C14 CONECT C14 3 C13 C15 H4 CONECT C15 3 C10 C14 H5 CONECT C16 4 C17 C18 N5 H6 CONECT C17 4 C16 H7 H8 H9 CONECT C18 4 C16 H10 H11 H12 CONECT C2 3 N2 C3 C5 CONECT N2 2 C1 C2 CONECT C3 3 C2 C4 H13 CONECT N3 2 C5 C7 CONECT C4 3 N1 C3 N5 CONECT N4 3 C7 C8 C9 CONECT N5 3 C16 C4 H14 CONECT C5 3 C2 N3 C6 CONECT C6 3 S1 C5 H15 CONECT C7 3 S1 N3 N4 CONECT C8 3 O1 C10 N4 CONECT C9 4 N4 H16 H17 H18 CONECT H1 1 C1 CONECT H2 1 C11 CONECT H3 1 C12 CONECT H4 1 C14 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C3 CONECT H14 1 N5 CONECT H15 1 C6 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C9 END HET FM9 44 HETNAM FM9 4-fluoro-N-methyl-N-{4-[6-(propan-2-ylamino)pyrimidin-4 HETNAM 2 FM9 -yl]-1,3-thiazol-2-yl}benzamide FORMUL FM9 C18 H18 F1 N5 O1 S1 RESIDUE FMA 94 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 C3' CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1B CONECT C10 3 N1 C4A N10 CONECT C1B 4 N10 C2B H1'1 H1'2 CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B HO2' CONECT C3B 4 C2B O3' C4B H3B CONECT O3' 2 C3B HO3' CONECT C4B 4 C3B O4' C5B H4' CONECT O4' 2 C4B HO4' CONECT C5B 4 C4B O5' H5'1 H5'2 CONECT O5' 2 C5B P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C1' 3 O1' O2' C2' CONECT O1' 1 C1' CONECT O2' 2 C1' HO2A CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C6 C2' C4' H3' CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5B H5D CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' C11 H9'1 H9'2 CONECT C11 4 C9' C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT HN3 1 N3 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1B CONECT H1'2 1 C1B CONECT H2' 1 C2B CONECT HO2' 1 O2B CONECT H3B 1 C3B CONECT HO3' 1 O3' CONECT H4' 1 C4B CONECT HO4' 1 O4' CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO2A 1 O2' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5B 1 C5' CONECT H5D 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET FMA 94 HETNAM FMA 6-(3-TETRADECANOIC ACID) FLAVINE MONONUCLEOTIDE FORMUL FMA C31 H47 N4 O11 P1 RESIDUE FMB 31 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 N8 HN7 CONECT N8 2 N7 C9 CONECT C9 3 C4 N8 C1' CONECT C1' 4 C9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5 1 O5' END HET FMB 31 HETNAM FMB FORMYCIN B FORMUL FMB C10 H12 N4 O5 RESIDUE FMC 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 3 C5 N8 HN7 CONECT N8 2 N7 C9 CONECT C9 3 C4 N8 C1' CONECT C1' 4 C9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO5' 1 O5' CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET FMC 32 HETNAM FMC (1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-a HETNAM 2 FMC nhydro-D-ribitol FORMUL FMC C10 H13 N5 O4 RESIDUE FMD 48 CONECT F17 1 C1 CONECT C1 3 F17 C2 C6 CONECT C2 3 C1 C18 C3 CONECT C18 2 C2 C19 CONECT C19 2 C18 C20 CONECT C20 4 C19 O27 C23 H20 CONECT O27 2 C20 H27 CONECT C23 4 C20 N28 C24 H23 CONECT N28 3 C23 H281 H282 CONECT C24 4 C23 O26 C25 H24 CONECT O26 2 C24 H26 CONECT C25 4 C24 H251 H252 H253 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 N9 C5 CONECT N9 3 C4 C8 HN9 CONECT C8 3 N9 O10 C7 CONECT O10 1 C8 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C3 C8 C11 CONECT C11 3 C7 C12 H11 CONECT C12 3 C11 C13 N16 CONECT C13 3 C12 O21 C14 CONECT O21 2 C13 C22 CONECT C22 4 O21 H221 H222 H223 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 3 C12 C15 H16 CONECT H20 1 C20 CONECT H27 1 O27 CONECT H23 1 C23 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H24 1 C24 CONECT H26 1 O26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN9 1 N9 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H11 1 C11 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 N16 END HET FMD 48 HETNAM FMD 4-((3R,4S,5R)-4-AMINO-3,5-DIHYDROXY-HEX-1-YNYL)-5-FLUOR HETNAM 2 FMD O-3-[1-(3-METHOXY-1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3 HETNAM 3 FMD -DIHYDRO-INDOL-2-ONE FORMUL FMD C20 H20 F1 N3 O4 RESIDUE FME 22 CONECT N 3 CN CA H CONECT CN 3 N O1 HCN CONECT O1 1 CN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HCN 1 CN CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET FME 22 HETNAM FME N-FORMYLMETHIONINE FORMUL FME C6 H11 N1 O3 S1 RESIDUE FMF 22 CONECT C5 4 C4 C6 O H5 CONECT C2 4 F2 C3 C1 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O 2 C5 C1 CONECT C1 4 C2 O F1 H1 CONECT F1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 END HET FMF 22 HETSYN FMF 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSYL FLUORIDE HETNAM FMF 2-DEOXY-2-FLUOROHEXOPYRANOSYL FLUORIDE FORMUL FMF C6 H10 F2 O4 RESIDUE FMG 41 CONECT P 4 OP2 OP1 OP3 O5' CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT F1' 1 C2' CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 CM7 C5 CONECT CM7 4 N7 HM7 HM7A HM7B CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN2 HN2A CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT C2' 4 F1' C1' C3' H2' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT H8 1 C8 CONECT HM7 1 CM7 CONECT HM7A 1 CM7 CONECT HM7B 1 CM7 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN1 1 N1 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET FMG 41 HETNAM FMG 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin HETNAM 2 FMG ofuranosyl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium FORMUL FMG C11 H16 F1 N5 O7 P1 1+ RESIDUE FMI 80 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT C2B 4 C1B CLB CMB C3B CONECT CLB 4 C2B HLB1 HLB2 HLB3 CONECT CMB 4 C2B CNB HMB1 HMB2 CONECT CNB 4 CMB HNB1 HNB2 HNB3 CONECT C3B 3 C4B C2B OAB CONECT OAB 1 C3B CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O1A CONECT HLB1 1 CLB CONECT HLB2 1 CLB CONECT HLB3 1 CLB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HNB1 1 CNB CONECT HNB2 1 CNB CONECT HNB3 1 CNB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET FMI 80 HETNAM FMI FE-(4-MESOPORPHYRINONE)-R-ISOMER FORMUL FMI C34 H36 Fe1 N4 O5 2+ RESIDUE FMJ 31 CONECT C1 3 C2 C3 N4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C8 C7 CONECT C5 3 C2 N10 C11 CONECT C6 3 C2 C12 O9 CONECT C14 3 C8 C17 H14 CONECT C16 3 N18 C11 H16 CONECT N19 3 C15 HN19 HN1A CONECT C15 3 N19 N10 N18 CONECT N10 2 C5 C15 CONECT N18 2 C16 C15 CONECT C11 3 C5 C16 H11 CONECT C12 4 C6 H12 H12A H12B CONECT O9 2 C6 N4 CONECT N4 2 C1 O9 CONECT C8 3 C3 C14 H8 CONECT C17 3 C14 C13 H17 CONECT C13 3 C17 C7 H13 CONECT C7 3 C3 C13 H7 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN19 1 N19 CONECT HN1A 1 N19 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H7 1 C7 END HET FMJ 31 HETNAM FMJ 4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine FORMUL FMJ C14 H12 N4 O1 RESIDUE FMK 46 CONECT C21 3 C20 C16 F22 CONECT C20 3 C21 C19 H20 CONECT C24 4 N10 H24 H24A H24B CONECT C18 3 C17 C19 H18 CONECT C6 3 C8 N7 H6 CONECT C2 4 C3 N1 C30 H2 CONECT C3 4 C2 N25 H3 H3A CONECT C4 3 N1 N5 N7 CONECT C11 3 C12 O14 N10 CONECT C12 3 C11 C13 O15 CONECT C13 3 C12 C8 H13 CONECT C16 3 C21 C17 O15 CONECT C17 3 C18 C16 H17 CONECT C8 3 C6 C13 C9 CONECT C9 3 C8 N10 N5 CONECT N1 3 C2 C4 HN1 CONECT C19 3 C20 C18 F23 CONECT F23 1 C19 CONECT F22 1 C21 CONECT O15 2 C12 C16 CONECT O14 1 C11 CONECT N10 3 C24 C11 C9 CONECT N5 2 C4 C9 CONECT N7 2 C6 C4 CONECT C30 4 C2 H30 H30A H30B CONECT N25 3 C3 N29 N26 CONECT N29 2 N25 C28 CONECT C28 3 N29 N27 H28 CONECT N27 2 C28 N26 CONECT N26 2 N25 N27 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H13 1 C13 CONECT H17 1 C17 CONECT HN1 1 N1 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H28 1 C28 END HET FMK 46 HETNAM FMK 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(2 HETNAM 2 FMK H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H HETNAM 3 FMK )-one FORMUL FMK C18 H16 F2 N8 O2 RESIDUE FML 41 CONECT C1 3 N2 C5 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 O10 N4 CONECT C5 3 C1 C6 C9 CONECT C6 3 C5 N4 N7 CONECT C9 3 C5 N8 N12 CONECT C11 3 C20 C24 O10 CONECT C13 4 C14 C15 N12 H13 CONECT C14 4 C13 S16 H14 H14A CONECT C15 4 C13 H15 H15A H15B CONECT F26 1 C22 CONECT C22 3 F26 C21 C23 CONECT C21 3 C22 C20 H21 CONECT C20 3 C11 C21 H20 CONECT C23 3 C22 C24 H23 CONECT C24 3 C11 C23 F25 CONECT F25 1 C24 CONECT O10 2 C3 C11 CONECT N4 2 C3 C6 CONECT N7 3 C6 N8 HN7 CONECT N8 2 C9 N7 CONECT N12 3 C9 C13 HN12 CONECT S16 4 C14 O17 O18 C19 CONECT O17 1 S16 CONECT O18 1 S16 CONECT C19 4 S16 H19 H19A H19B CONECT H1 1 C1 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H23 1 C23 CONECT HN7 1 N7 CONECT HN12 1 N12 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET FML 41 HETNAM FML 6-(2,4-difluorophenoxy)-N-[(1S)-1-methyl-2-(methylsulfo HETNAM 2 FML nyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine FORMUL FML C15 H15 F2 N5 O3 S1 RESIDUE FMM 66 CONECT C1 4 S2 H11A H12 H13 CONECT S2 4 C1 O3 O4 C5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C5 4 S2 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 3 C8 C10 O13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 C14 CONECT O13 2 C9 C12 CONECT C14 3 C12 C15 C40 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 C39 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 C39 CONECT N22 3 C21 C23 H22 CONECT C23 3 N22 C24 C38 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 O27 C36 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 3 C28 C30 C35 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 F34 C35 CONECT F34 1 C33 CONECT C35 3 C29 C33 H35 CONECT C36 3 C26 CL3 C38 CONECT CL3 1 C36 CONECT C38 3 C23 C36 H38 CONECT C39 3 C17 C21 C40 CONECT C40 3 C14 C39 H40 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H40 1 C40 END HET FMM 66 HETNAM FMM N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(M HETNAM 2 FMM ETHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLIN HETNAM 3 FMM AMINE FORMUL FMM C29 H26 Cl1 F1 N4 O4 S1 RESIDUE FMN 52 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET FMN 52 HETSYN FMN RIBOFLAVIN MONOPHOSPHATE HETNAM FMN FLAVIN MONONUCLEOTIDE FORMUL FMN C17 H21 N4 O9 P1 RESIDUE FMP 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' C9 H1' CONECT C9 3 C1' N8 C4 CONECT N8 2 C9 N7 CONECT N7 3 N8 C5 HN7 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 N7 C6 C4 CONECT C4 3 C9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN7 1 N7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET FMP 37 HETNAM FMP FORMYCIN-5'-MONOPHOSPHATE FORMUL FMP C10 H14 N5 O7 P1 RESIDUE FMQ 26 CONECT F12 1 C9 CONECT C9 3 F12 C8 C10 CONECT C8 3 C9 C7 H1 CONECT C7 3 C8 C6 H2 CONECT C10 3 C9 C11 H3 CONECT C11 3 C10 C6 H4 CONECT C6 3 C7 C11 N3 CONECT N3 3 C6 C2 N4 CONECT C2 3 N3 C13 C1 CONECT C13 4 C2 H5 H6 H7 CONECT N4 2 N3 C5 CONECT C5 3 N4 C1 H8 CONECT C1 3 C2 C5 C14 CONECT C14 4 C1 O15 H9 H10 CONECT O15 2 C14 H11 CONECT H1 1 C8 CONECT H2 1 C7 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C5 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 O15 END HET FMQ 26 HETNAM FMQ [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol FORMUL FMQ C11 H11 F1 N2 O1 RESIDUE FMR 10 CONECT C4 3 C3 O4A O4B CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1A O1B CONECT O4A 1 C4 CONECT O4B 1 C4 CONECT O1A 1 C1 CONECT O1B 1 C1 CONECT H3 1 C3 CONECT H2 1 C2 END HET FMR 10 HETNAM FMR FUMARATE FORMUL FMR C4 H2 O4 2- RESIDUE FMS 10 CONECT C 4 F1 F2 F3 S CONECT F1 1 C CONECT F2 1 C CONECT F3 1 C CONECT S 4 C N O1 O2 CONECT N 3 S HN1 HN2 CONECT O1 1 S CONECT O2 1 S CONECT HN1 1 N CONECT HN2 1 N END HET FMS 10 HETNAM FMS TRIFLUOROMETHANE SULFONAMIDE FORMUL FMS C1 H2 F3 N1 O2 S1 RESIDUE FMT 5 CONECT C 3 O1 O2 H CONECT O1 1 C CONECT O2 2 C HO2 CONECT H 1 C CONECT HO2 1 O2 END HET FMT 5 HETNAM FMT FORMIC ACID FORMUL FMT C1 H2 O2 RESIDUE FMU 39 CONECT N1 3 C2 C6 C1' CONECT N3 3 C2 C4 H3 CONECT O2 1 C2 CONECT C5 4 C5M C6 C4 F CONECT C2 3 N1 N3 O2 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT C1' 4 N1 C2' O4' H1' CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HB CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 2 P HO1 CONECT O2P 1 P CONECT O3P 2 P H3P CONECT F 1 C5 CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HB 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H3P 1 O3P CONECT HO1 1 O1P END HET FMU 39 HETNAM FMU 5-FLUORO-5-METHYLURIDINE-5'-MONOPHOSPHATE FORMUL FMU C10 H16 F1 N2 O9 P1 RESIDUE FMV 72 CONECT C1 4 O1 C2 C10 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 3 C10 H19 H19A CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 3 C20 O22 C23 CONECT O22 2 C22 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 O22 C24 C26 CONECT C26 4 C25 O26 C27 C28 CONECT O26 2 C26 HO26 CONECT C27 4 C26 H27 H27A H27B CONECT C28 4 C26 H28 H28A H28B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO26 1 O26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET FMV 72 HETNAM FMV (1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(1-hydroxy-1-met HETNAM 2 FMV hylethyl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3- HETNAM 3 FMV diol FORMUL FMV C28 H40 O4 RESIDUE FMX 46 CONECT O6 1 C6 CONECT C6 3 O6 N2 C5 CONECT N2 3 C6 N1 C3 CONECT N1 3 N2 C21 HN11 CONECT C21 3 N1 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C3 3 N2 O4 O3 CONECT O4 2 C3 C5 CONECT O3 1 C3 CONECT C5 4 C6 O4 C7 C8 CONECT C7 4 C5 H71 H72 H73 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 O14 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT O14 2 C11 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT HN11 1 N1 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 END HET FMX 46 HETSYN FMX 5-METHYL-5-(4-PHENOXYPHENYL)-3-(PHENYLAMINO)-2,4-OXAZOL HETSYN 2 FMX IDINEDIONE HETNAM FMX FAMOXADONE FORMUL FMX C22 H18 N2 O4 RESIDUE FMY 64 CONECT C01 3 C03 C23 H01 CONECT C02 3 C04 C23 H02 CONECT C03 3 C01 C26 H03 CONECT C04 3 C02 C26 H04 CONECT C05 3 N17 N30 H05 CONECT C06 3 C22 C24 H06 CONECT C07 3 C22 C25 H07 CONECT C08 3 C24 C25 H08 CONECT C09 4 C13 O20 H09 H09A CONECT C10 4 C14 O20 H10 H10A CONECT C11 4 C15 O21 H11 H11A CONECT C12 4 C16 O21 H12 H12A CONECT C13 4 C09 N28 H13 H13A CONECT C14 4 C10 N28 H14 H14A CONECT C15 4 C11 N29 H15 H15A CONECT C16 4 C12 N29 H16 H16A CONECT N17 2 C05 C27 CONECT N18 2 C27 N30 CONECT N19 2 C23 C31 CONECT O20 2 C09 C10 CONECT O21 2 C11 C12 CONECT C22 3 C06 C07 F37 CONECT C23 3 C01 C02 N19 CONECT C24 3 C06 C08 C33 CONECT C25 3 C07 C08 N28 CONECT C26 3 C03 C04 N30 CONECT C27 3 N17 N18 N29 CONECT N28 3 C13 C14 C25 CONECT N29 3 C15 C16 C27 CONECT N30 3 C05 N18 C26 CONECT C31 3 N19 N31 N32 CONECT N31 3 C31 C35 HN31 CONECT N32 2 C31 C33 CONECT C33 3 C24 N32 C34 CONECT C34 3 C33 C35 H34 CONECT C35 3 N31 C34 H35 CONECT F37 1 C22 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN31 1 N31 CONECT H34 1 C34 CONECT H35 1 C35 END HET FMY 64 HETNAM FMY N-[(2Z)-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2( HETNAM 2 FMY 1H)-ylidene]-4-(3-morpholin-4-yl-1H-1,2,4-triazol-1-yl) HETNAM 3 FMY aniline FORMUL FMY C26 H27 F1 N8 O2 RESIDUE FMZ 55 CONECT C14 4 C13 N1 C15 H14 CONECT C6 4 C12 C16 C1 S1 CONECT C12 4 C6 N3 C2 H12 CONECT C13 4 C14 N3 S1 H13 CONECT N1 3 C14 C3 HN1 CONECT C3 3 N1 O3 CAK CONECT N3 3 C12 C13 HN3 CONECT O1 2 C2 HO1 CONECT C2 3 C12 O1 O2 CONECT O2 1 C2 CONECT C16 4 C6 H16 H16A H16B CONECT C1 4 C6 H1 H1A H1B CONECT S1 2 C6 C13 CONECT C15 3 C14 O4 H15 CONECT O4 1 C15 CONECT O3 1 C3 CONECT CAK 4 C3 NAL CAS HAK CONECT NAL 3 CAK NAI HNAL CONECT NAI 3 NAL CAU CAM CONECT CAU 4 NAI CAV HAU HAUA CONECT CAV 4 CAU NAO HAV HAVA CONECT NAO 3 CAV CAM HNAO CONECT CAM 3 NAI NAO OAR CONECT OAR 1 CAM CONECT CAS 3 CAK CAZ CBA CONECT CAZ 3 CAS CBC HAZ CONECT CBC 3 CAZ CBD HBC CONECT CBD 3 CBC CBB HBD CONECT CBB 3 CBD CBA HBB CONECT CBA 3 CAS CBB HBA CONECT H14 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HO1 1 O1 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H15 1 C15 CONECT HAK 1 CAK CONECT HNAL 1 NAL CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HNAO 1 NAO CONECT HAZ 1 CAZ CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBB 1 CBB CONECT HBA 1 CBA END HET FMZ 55 HETNAM FMZ (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-({(2R)-2-[(2-oxoim HETNAM 2 FMZ idazolidin-1-yl)amino]-2-phenylacetyl}amino)ethyl]-1,3- HETNAM 3 FMZ thiazolidine-4-carboxylic acid FORMUL FMZ C19 H25 N5 O5 S1 RESIDUE FN5 69 CONECT P 4 O2P O1P O3P O5' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O2P 2 P C10 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O1P 2 P HO1P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 1 P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT C10 4 O2P O9 C14 H14 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO1P 1 O1P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O9 2 C10 C11 CONECT C11 4 O9 C12 C17 H15 CONECT C12 4 C11 C13 N41 H16 CONECT C13 4 C12 C14 O10 H17 CONECT C14 4 C10 C13 F1 H18 CONECT F1 1 C14 CONECT O10 2 C13 H19 CONECT N41 3 C12 C15 H20 CONECT C15 3 N41 O11 C16 CONECT O11 1 C15 CONECT C16 4 C15 H21 H22 H23 CONECT C17 4 C11 C18 O14 H24 CONECT C18 4 C17 C19 O13 H25 CONECT C19 4 C18 O12 H26 H27 CONECT O12 2 C19 H28 CONECT O13 2 C18 H29 CONECT O14 2 C17 H30 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 O10 CONECT H20 1 N41 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 C18 CONECT H26 1 C19 CONECT H27 1 C19 CONECT H28 1 O12 CONECT H29 1 O13 CONECT H30 1 O14 END HET FN5 69 HETNAM FN5 CMP-3F(a)-Neu5Ac FORMUL FN5 C19 H30 F1 N4 O14 P1 RESIDUE FNA 30 CONECT C1 3 C2 C3 H1 CONECT N1 3 C4 C9 HN1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 N1 C2 C6 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 C8 C9 C15 CONECT C8 3 C7 C10 C14 CONECT C9 3 N1 C7 C11 CONECT C10 3 C8 C12 H110 CONECT C11 3 C9 C12 H11 CONECT C12 3 C10 C11 H112 CONECT C13 3 C14 C16 H13 CONECT C14 3 C8 C13 H14 CONECT C15 3 C7 C16 H15 CONECT C16 3 C13 C15 H16 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H110 1 C10 CONECT H11 1 C11 CONECT H112 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET FNA 30 HETNAM FNA N-phenylnaphthalen-1-amine FORMUL FNA C16 H13 N1 RESIDUE FNE 9 CONECT NI 2 FE S4 CONECT C1 2 FE O1 CONECT C2 2 FE O2 CONECT C3 2 FE O3 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT S4 2 NI FE END HET FNE 9 HETNAM FNE (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S) HETNAM 2 FNE NICKEL(II)](FE-NI) FORMUL FNE C3 Fe1 Ni1 O3 S1 RESIDUE FNF 64 CONECT O1F 1 C1F CONECT C1F 3 O1F N3Q H1 CONECT N3Q 3 C1F C3Q H2 CONECT C3Q 4 N3Q C2Q C4Q H3 CONECT C2Q 4 C3Q O2Q C1Q H4 CONECT O2Q 2 C2Q H5 CONECT C4Q 4 C3Q O4Q C5Q H6 CONECT O4Q 2 C4Q H7 CONECT C5Q 4 C4Q C6Q O5Q H8 CONECT C6Q 4 C5Q H9 H10 H11 CONECT O5Q 2 C5Q C1Q CONECT C1Q 4 C2Q O5Q O3B H12 CONECT O3B 2 C1Q PB CONECT PB 4 O3B O2B O1B O3A CONECT O2B 1 PB CONECT O1B 2 PB H13 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H14 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H15 H16 CONECT C4' 4 C5' O4' C3' H17 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H18 CONECT O3' 2 C3' H19 CONECT C2' 4 C3' C1' H20 H21 CONECT C1' 4 O4' C2' N1 H22 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C6 3 N1 C5 H23 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H24 H25 H26 CONECT C4 3 C5 N3 O4 CONECT N3 3 C2 C4 H27 CONECT O4 1 C4 CONECT H1 1 C1F CONECT H2 1 N3Q CONECT H3 1 C3Q CONECT H4 1 C2Q CONECT H5 1 O2Q CONECT H6 1 C4Q CONECT H7 1 O4Q CONECT H8 1 C5Q CONECT H9 1 C6Q CONECT H10 1 C6Q CONECT H11 1 C6Q CONECT H12 1 C1Q CONECT H13 1 O1B CONECT H14 1 O2A CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 C4' CONECT H18 1 C3' CONECT H19 1 O3' CONECT H20 1 C2' CONECT H21 1 C2' CONECT H22 1 C1' CONECT H23 1 C6 CONECT H24 1 C5M CONECT H25 1 C5M CONECT H26 1 C5M CONECT H27 1 N3 END HET FNF 64 HETNAM FNF (2R,3R,4S,5R,6R)-4-(formylamino)-3,5-dihydroxy-6-methyl HETNAM 2 FNF tetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-met HETNAM 3 FNF hyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrof HETNAM 4 FNF uran-2-yl]methyl dihydrogen diphosphate (non-preferred HETNAM 5 FNF name) FORMUL FNF C17 H27 N3 O15 P2 RESIDUE FNG 40 CONECT C1 4 O1 C2 O5 H11 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 C5 H41 CONECT O4 2 C4 HO41 CONECT C5 4 C4 O5 C6 H51 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO61 CONECT C7 3 O1 C12 C8 CONECT C12 3 C7 C11 H121 CONECT C11 3 C12 C10 N16 CONECT C10 3 C11 C9 H101 CONECT C9 3 C10 C8 C13 CONECT C8 3 C7 C9 H81 CONECT N16 3 C11 O17 O18 CONECT O17 1 N16 CONECT O18 1 N16 CONECT C13 3 C9 N15 O14 CONECT N15 3 C13 H151 H152 CONECT O14 1 C13 CONECT H11 1 C1 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT HO41 1 O4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO61 1 O6 CONECT H121 1 C12 CONECT H101 1 C10 CONECT H81 1 C8 CONECT H151 1 N15 CONECT H152 1 N15 END HET FNG 40 HETNAM FNG 5-AMINOCARBONYL-3-NITROPHENYL-ALPHA-D-GALACTOPYRANOSE FORMUL FNG C13 H16 N2 O9 RESIDUE FNH 109 CONECT C1 3 O2 C3 N10 CONECT O2 1 C1 CONECT C3 4 C1 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51A H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C25 H91 H92 CONECT N10 3 C1 C11 H10 CONECT C11 4 N10 C12 C18 H11 CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C17 4 C12 C16 H171 H172 CONECT C14 4 C13 C15 H141 H142 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C14 C16 H151 H152 CONECT C18 3 C11 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H20 CONECT C21 4 N20 C22 C29 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C9 C24 C26 CONECT C29 3 C21 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C33 C37 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT O36 1 C37 CONECT C37 3 C32 O36 C43 CONECT O38 1 C43 CONECT N39 3 C40 C43 H39 CONECT C40 4 N39 C41 H401 H402 CONECT C41 3 C40 O42 N44 CONECT O42 1 C41 CONECT C43 3 C37 O38 N39 CONECT N44 3 C41 C45 H44 CONECT C45 4 N44 C46 C52 H45 CONECT C46 3 C45 C47 C51 CONECT C47 3 C46 C48 H47 CONECT C51 3 C46 C50 H51 CONECT C48 3 C47 C49 H48 CONECT C50 3 C51 C49 H50 CONECT C49 3 C48 C50 H49 CONECT C52 3 C45 O53 O54 CONECT O53 1 C52 CONECT O54 2 C52 H54 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51A 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H20 1 N20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H39 1 N39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H44 1 N44 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H51 1 C51 CONECT H48 1 C48 CONECT H50 1 C50 CONECT H49 1 C49 CONECT H54 1 O54 END HET FNH 109 HETNAM FNH (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7- HETNAM 2 FNH DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBON HETNAM 3 FNH YL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACI HETNAM 4 FNH D FORMUL FNH C41 H55 N5 O8 RESIDUE FNI 45 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C10 CONECT C9 3 C5 C8 N11 CONECT C10 3 C8 O22 N24 CONECT N11 3 C9 C12 HN11 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 C21 CONECT C17 3 C12 C16 H17 CONECT C18 3 C15 C19 O23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O22 1 C10 CONECT O23 2 C18 HO23 CONECT N24 3 C10 C25 HN24 CONECT C25 3 N24 N26 C30 CONECT N26 2 C25 C27 CONECT C27 3 N26 N28 H27 CONECT N28 2 C27 C29 CONECT C29 3 N28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO23 1 O23 CONECT HN24 1 N24 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 END HET FNI 45 HETNAM FNI 3-[(5-hydroxynaphthalen-2-yl)amino]-N-(pyrimidin-4-yl)f HETNAM 2 FNI uro[2,3-c]pyridine-2-carboxamide FORMUL FNI C22 H15 N5 O3 RESIDUE FNK 102 CONECT O 1 CA CONECT P 4 O1P O2P O3P O5' CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT N5 3 CA C4X C5X CONECT C6 3 C7 C5X H6 CONECT C7 3 C6 C8 C7M CONECT C8 3 C7 C9 C8M CONECT C9 3 C8 C9A H9 CONECT CA 3 O N5 CB CONECT PA 4 O1A O2A O3P O5B CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT C1' 4 N10 C2' H1' H1'A CONECT C10 3 N1 N10 C4X CONECT N10 3 C1' C10 C9A CONECT N1A 2 C2A C6A CONECT O1A 2 PA HO1A CONECT C1B 4 C2B O4B N9A H1B CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2A 3 N1A N3A H2A CONECT O2A 1 PA CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N3A 2 C2A C4A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT O3P 2 P PA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4A 3 N3A C5A N9A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C4X 3 C4 N5 C10 CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5A 3 C4A C6A N7A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C5X 3 N5 C6 C9A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT N7A 2 C5A C8A CONECT C7M 4 C7 H7M H7MA H7MB CONECT C8A 3 N7A N9A H8A CONECT C8M 4 C8 H8M H8MA H8MB CONECT C9A 3 C9 N10 C5X CONECT N9A 3 C1B C4A C8A CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HO1A 1 O1A CONECT H1B 1 C1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H8A 1 C8A CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H8MB 1 C8M CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 END HET FNK 102 HETNAM FNK [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 FNK etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-5 HETNAM 3 FNK -(3-methylbutanoyl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g HETNAM 4 FNK ]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen HETNAM 5 FNK diphosphate FORMUL FNK C32 H43 N9 O16 P2 RESIDUE FNM 39 CONECT N1 3 N2 C21 HN1 CONECT N2 3 N1 C3 C6 CONECT C3 3 N2 S3 N4 CONECT S3 2 C3 C27 CONECT N4 2 C3 C5 CONECT C5 4 N4 C6 C7 C8 CONECT C6 3 N2 C5 O6 CONECT O6 1 C6 CONECT C7 4 C5 H7 H7A H7B CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C21 3 N1 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 S3 H27 H27A H27B CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET FNM 39 HETNAM FNM (5S)-5-methyl-2-(methylsulfanyl)-5-phenyl-3-(phenylamin HETNAM 2 FNM o)-3,5-dihydro-4H-imidazol-4-one FORMUL FNM C17 H17 N3 O1 S1 RESIDUE FNN 15 CONECT F 1 C3 CONECT N 3 O1 O2 C4 CONECT O 2 C1 HO CONECT C1 3 O C2 C6 CONECT O1 1 N CONECT C2 3 C1 C3 H2 CONECT O2 1 N CONECT C3 3 F C2 C4 CONECT C4 3 N C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO 1 O CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 END HET FNN 15 HETNAM FNN 3-fluoro-4-nitrophenol FORMUL FNN C6 H4 F1 N1 O3 RESIDUE FNP 34 CONECT C1 4 C8 F1 F2 P1 CONECT C2 3 C3 C11 C12 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C1 C7 C9 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C2 C10 H11 CONECT C12 4 C2 F3 F4 P2 CONECT F1 1 C1 CONECT F2 1 C1 CONECT P1 4 C1 OP1 OP2 OP3 CONECT OP1 1 P1 CONECT OP2 2 P1 HO2 CONECT OP3 2 P1 HO3 CONECT F3 1 C12 CONECT F4 1 C12 CONECT P2 4 C12 OP4 OP5 OP6 CONECT OP4 1 P2 CONECT OP5 2 P2 HO5 CONECT OP6 2 P2 HO6 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT H11 1 C11 CONECT HO2 1 OP2 CONECT HO3 1 OP3 CONECT HO5 1 OP5 CONECT HO6 1 OP6 END HET FNP 34 HETNAM FNP {[7-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALEN-2-YL]-DIFLUO HETNAM 2 FNP RO-METHYL}-PHOSPHONIC ACID FORMUL FNP C12 H10 F4 O6 P2 RESIDUE FNR 54 CONECT C9A 3 N10 C5A C9 CONECT N10 3 C9A CAA C1' CONECT CAA 3 N10 N1 C4A CONECT N1 3 CAA C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 CAA C4 N5 CONECT N5 3 C4A C5A H5 CONECT C5A 3 C9A N5 C6 CONECT C6 3 C5A C7 H7 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C9A C8 H9 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H6 CONECT O2' 2 C2' H2' CONECT C3' 4 C2' O3' C4' H4 CONECT O3' 2 C3' H3' CONECT C4' 4 C3' O4' C5' H2 CONECT O4' 2 C4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 2 P H1 CONECT O2P 1 P CONECT O3P 2 P H3P CONECT HN1 1 N1 CONECT H3 1 N3 CONECT H5 1 N5 CONECT H7 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H6 1 C2' CONECT H2' 1 O2' CONECT H4 1 C3' CONECT H3' 1 O3' CONECT H2 1 C4' CONECT H4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1 1 O1P CONECT H3P 1 O3P END HET FNR 54 HETSYN FNR TWO ELECTRON REDUCED FLAVIN MONONUCLEOTIDE HETNAM FNR 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[ HETNAM 2 FNR G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL FORMUL FNR C17 H23 N4 O9 P1 RESIDUE FNS 56 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 3 C4A S C5A CONECT S 4 N5 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 1 S CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HM71 HM72 HM73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HM81 HM82 HM83 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HM71 1 C7M CONECT HM72 1 C7M CONECT HM73 1 C7M CONECT HM81 1 C8M CONECT HM82 1 C8M CONECT HM83 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET FNS 56 HETNAM FNS N-SULFO-FLAVIN MONONUCLEOTIDE FORMUL FNS C17 H21 N4 O12 P1 S1 RESIDUE FNT 31 CONECT C1 3 C2 C6 H1 CONECT CL1 1 C7 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 CL1 C2 N8 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 C12 CONECT C08 4 C15 H08 H08A H08B CONECT C10 3 C3 C9 O19 CONECT C12 3 C9 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN14 CONECT C15 4 C08 N14 C16 H15 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 HO18 CONECT O19 2 C10 HO19 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT HO19 1 O19 CONECT HO18 1 O18 END HET FNT 31 HETNAM FNT (2S)-2-{[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]a HETNAM 2 FNT mino}propanoic acid FORMUL FNT C13 H11 Cl1 N2 O4 RESIDUE FNU 36 CONECT P 4 O1P O2P O3P O5' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N2 O2 CONECT N2 3 C2 C4 HN2 CONECT O2 1 C2 CONECT N3 3 C6 HN3 H14 CONECT C4 3 N2 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 F24 CONECT C6 3 N1 N3 C5 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT F24 1 C5 CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H14 1 N3 END HET FNU 36 HETNAM FNU 6-amino-5-fluorouridine 5'-(dihydrogen phosphate) FORMUL FNU C9 H13 F1 N3 O9 P1 RESIDUE FNZ 39 CONECT C1 4 C2 C10 N2 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 F7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 2 C13 N1 CONECT C17 3 N3 N4 H17 CONECT C18 3 N2 N4 H18 CONECT O2 2 C2 HA CONECT F7 1 C7 CONECT N1 1 C16 CONECT N2 3 C1 C18 N3 CONECT N3 2 C17 N2 CONECT N4 2 C17 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HA 1 O2 END HET FNZ 39 HETNAM FNZ 4-[(1S,2R)-3-(4-FLUOROPHENYL)-2-HYDROXY-1-(1H-1,2,4-TRI HETNAM 2 FNZ AZOL-1-YL)PROPYL]BENZONITRILE FORMUL FNZ C18 H15 F1 N4 O1 RESIDUE FO1 43 CONECT N1 2 C1 C13 CONECT C1 3 N1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 C2 HN3 CONECT C2 3 N2 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 H21 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C9 HC7 CONECT C9 3 C7 O10 C11 CONECT O10 2 C9 HC82 CONECT C11 3 C9 C12 HC9 CONECT C12 3 C5 C11 N3 CONECT N3 3 C12 C13 C14 CONECT C13 3 N1 C3 N3 CONECT C14 4 N3 C15 HC11 HC12 CONECT C15 4 C14 O3 C16 HC2' CONECT O3 2 C15 HO2' CONECT C16 4 C15 O4 C17 HC3' CONECT O4 2 C16 HO3' CONECT C17 4 C16 O5 C18 HC4' CONECT O5 2 C17 HO4' CONECT C18 4 C17 O6 HC51 HC52 CONECT O6 2 C18 HO5' CONECT HN3 1 N2 CONECT HC6 1 C6 CONECT HC82 1 O10 CONECT HC9 1 C11 CONECT HC11 1 C14 CONECT HC12 1 C14 CONECT HC2' 1 C15 CONECT HO2' 1 O3 CONECT HC3' 1 C16 CONECT HO3' 1 O4 CONECT HC4' 1 C17 CONECT HO4' 1 O5 CONECT HC51 1 C18 CONECT HC52 1 C18 CONECT HO5' 1 O6 CONECT H21 1 C4 CONECT HC7 1 C7 END HET FO1 43 HETSYN FO1 7,8-didemethyl-8-hydroxy-5-deazariboflavin HETNAM FO1 1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5- HETNAM 2 FO1 b]quinolin-10(2H)-yl)-D-ribitol FORMUL FO1 C16 H17 N3 O7 RESIDUE FO5 35 CONECT C 3 O C1 N1 CONECT N 1 C2 CONECT O 1 C CONECT S 2 C10 C13 CONECT C1 4 C C2 H1 H1A CONECT N1 3 C C3 C7 CONECT O1 2 N2 C8 CONECT C2 2 N C1 CONECT N2 2 O1 C9 CONECT C3 4 N1 C4 H3 H3A CONECT N3 2 C8 C9 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C8 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 N1 C6 H7 H7A CONECT C8 3 O1 N3 C5 CONECT C9 3 N2 N3 C10 CONECT C10 3 S C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 S C12 H13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET FO5 35 HETNAM FO5 3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]pipe HETNAM 2 FO5 ridin-1-yl}propanenitrile FORMUL FO5 C14 H14 N4 O2 S1 RESIDUE FOA 12 CONECT C1 3 C2 O6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O8 H5 CONECT O6 1 C1 CONECT O7 2 C1 HO7 CONECT O8 2 C2 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO7 1 O7 END HET FOA 12 HETNAM FOA 2-FUROIC ACID FORMUL FOA C5 H4 O3 RESIDUE FOB 33 CONECT CH3 4 C1 H1 H2 H3 CONECT O2 2 N1 H4 CONECT N1 3 O2 C1 C2 CONECT C1 3 CH3 N1 O1 CONECT O1 1 C1 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 PA1 CG H9 CONECT PA1 4 C4 OP1 OP2 OP3 CONECT OP1 2 PA1 H10 CONECT OP2 1 PA1 CONECT OP3 2 PA1 H11 CONECT CG 3 C4 CD1 CD2 CONECT CD1 3 CG CE1 H12 CONECT CD2 3 CG CE2 H13 CONECT CE1 3 CD1 NZ H14 CONECT CE2 3 CD2 NZ H15 CONECT NZ 2 CE1 CE2 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 CONECT H4 1 O2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 OP1 CONECT H11 1 OP3 CONECT H12 1 CD1 CONECT H13 1 CD2 CONECT H14 1 CE1 CONECT H15 1 CE2 END HET FOB 33 HETNAM FOB [(1R)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]p HETNAM 2 FOB hosphonic acid FORMUL FOB C10 H15 N2 O5 P1 RESIDUE FOC 25 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 H61 H62 H63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET FOC 25 HETNAM FOC FUCITOL FORMUL FOC C6 H14 O5 RESIDUE FOE 40 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1 CONECT C1 4 SG C2 H11A H12A CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C6 C10 CONECT C5 4 C6 H51 H52 H53 CONECT C6 4 N4 C5 C7 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 3 C9 C13 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N4 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 F14 CONECT F14 1 C13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HXT 1 OXT END HET FOE 40 HETNAM FOE 2-(2-AMINO-3-OXO-PROPYLSULFANYL)-N-(4-FLUORO-PHENYL)-N- HETNAM 2 FOE ISOPROPYL-ACETAMIDE FORMUL FOE C14 H19 F1 N2 O3 S1 RESIDUE FOG 33 CONECT C 3 O1 CA1 OXT CONECT O1 1 C CONECT CA1 4 C CM HA1 HA2 CONECT CM 4 CA1 CH HM HM1 CONECT CH 4 CM OH CA HCH CONECT OH 2 CH HO1 CONECT CA 4 CH N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT HA1 1 CA1 CONECT HM 1 CM CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HCH 1 CH CONECT HO1 1 OH CONECT HM1 1 CM CONECT HA2 1 CA1 CONECT HXT 1 OXT END HET FOG 33 HETNAM FOG (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid FORMUL FOG C12 H17 N1 O3 RESIDUE FOH 42 CONECT C1 4 C2 H11 H21 H31 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H13 H23 H33 CONECT C4 3 C2 C5 H4 CONECT C5 4 C4 C6 H15 H25 CONECT C6 4 C5 C7 H16 H26 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H18 H28 H38 CONECT C9 3 C7 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H133 H132 H131 CONECT C14 3 C12 C15 H14 CONECT C15 4 C14 O1 H151 H152 CONECT O1 2 C15 HO1 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H31 1 C1 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H33 1 C3 CONECT H4 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H38 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H133 1 C13 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 END HET FOH 42 HETNAM FOH FARNESOL FORMUL FOH C15 H26 O1 RESIDUE FOI 40 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 O9 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 N14 CONECT C8 3 C7 O9 C10 CONECT O9 2 C4 C8 CONECT C10 3 C8 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 C13 CONECT C13 4 O12 H13 H13A H13B CONECT N14 3 C7 C15 HN14 CONECT C15 4 N14 C16 C20 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 C21 CONECT C20 3 C15 C19 H20 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 N24 CONECT N24 3 C23 O25 HN24 CONECT O25 2 N24 HO25 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN24 1 N24 CONECT HO25 1 O25 CONECT H15 1 C15 END HET FOI 40 HETSYN FOI (E)-methyl 3-(1-(hydroxyimino)-2,3-dihydro-1H-inden-5-y HETSYN 2 FOI lamino)furo[2,3-c]pyridine-2-carboxylate HETNAM FOI methyl 3-{[(5S)-1-(hydroxyamino)-5H-inden-5-yl]amino}fu HETNAM 2 FOI ro[2,3-c]pyridine-2-carboxylate FORMUL FOI C18 H15 N3 O4 RESIDUE FOK 63 CONECT C1 4 O2 C2 C10 H1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C18 C19 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 O3 C7 H6 CONECT O3 2 C6 HO3 CONECT C7 4 C6 O4 C8 H7 CONECT O4 2 C7 C21 CONECT C8 4 C7 O1 C9 C17 CONECT O1 2 C8 C13 CONECT C9 4 C8 O6 C10 C11 CONECT O6 2 C9 HO6 CONECT C10 4 C1 C5 C9 C20 CONECT C11 3 C9 O7 C12 CONECT O7 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 O1 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 H151 H152 CONECT C16 4 C13 H161 H162 H163 CONECT C17 4 C8 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT C19 4 C4 H191 H192 H193 CONECT C20 4 C10 H201 H202 H203 CONECT C21 3 O4 O5 C22 CONECT O5 1 C21 CONECT C22 4 C21 H221 H222 H223 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET FOK 63 HETNAM FOK FORSKOLIN FORMUL FOK C22 H34 O7 RESIDUE FOL 51 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET FOL 51 HETNAM FOL FOLIC ACID FORMUL FOL C19 H19 N7 O6 RESIDUE FOM 21 CONECT O2 2 N1 HO2 CONECT N1 3 O2 C1 C2 CONECT C1 3 N1 O1 H1 CONECT O1 1 C1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 PA1 H41 H42 CONECT PA1 4 C4 OP1 OP2 OP3 CONECT OP1 1 PA1 CONECT OP2 2 PA1 HP2 CONECT OP3 2 PA1 HP3 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HP2 1 OP2 CONECT HP3 1 OP3 END HET FOM 21 HETSYN FOM FOSMIDOMYCIN HETNAM FOM 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID FORMUL FOM C4 H10 N1 O5 P1 RESIDUE FON 57 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 CP1 CONECT C6 4 N5 C7 C9 H61 CONECT C7 4 C6 N8 H7 HC72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 3 N5 O3 HCP1 CONECT O3 1 CP1 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H61 1 C6 CONECT H7 1 C7 CONECT HC72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HCP1 1 CP1 END HET FON 57 HETSYN FON [6R]-5-FORMYL-5,6,7,8-TETRAHYDROFOLATE; 6R-FOLINIC ACID HETNAM FON N-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahy HETNAM 2 FON dropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutam HETNAM 3 FON ic acid FORMUL FON C20 H23 N7 O7 RESIDUE FOO 34 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT N 2 CA H CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 2 C HA CONECT CB 3 CA C7 HB CONECT OXT 1 C CONECT C7 3 C4 CB H7 CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H3 1 O3 CONECT H7 1 C7 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H 1 N CONECT HB 1 CB CONECT HA 1 O END HET FOO 34 HETNAM FOO (3E)-4-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRI HETNAM 2 FOO DIN-4-YL}-2-IMINOBUT-3-ENOIC ACID FORMUL FOO C11 H13 N2 O7 P1 RESIDUE FOP 15 CONECT N4 4 C5 H41 H42 H43 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 C7 O7 H6 CONECT C7 4 C6 H71 H72 H73 CONECT O7 2 C6 HO7 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H43 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO7 1 O7 END HET FOP 15 HETSYN FOP F-LOOP OF VITAMIN B12 HETNAM FOP 2-HYDROXY-PROPYL-AMMONIUM FORMUL FOP C3 H10 N1 O1 1+ RESIDUE FOQ 33 CONECT CH3 4 C1 H1 H2 H3 CONECT O2 2 N1 H4 CONECT N1 3 O2 C1 C2 CONECT C1 3 CH3 N1 O1 CONECT O1 1 C1 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 PA1 CG H9 CONECT PA1 4 C4 OP1 OP2 OP3 CONECT OP1 2 PA1 H10 CONECT OP2 1 PA1 CONECT OP3 2 PA1 H11 CONECT CG 3 C4 CD1 CD2 CONECT CD1 3 CG CE1 H12 CONECT CD2 3 CG CE2 H13 CONECT CE1 3 CD1 NZ H14 CONECT CE2 3 CD2 NZ H15 CONECT NZ 2 CE1 CE2 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 CONECT H4 1 O2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 OP1 CONECT H11 1 OP3 CONECT H12 1 CD1 CONECT H13 1 CD2 CONECT H14 1 CE1 CONECT H15 1 CE2 END HET FOQ 33 HETNAM FOQ [(1S)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]p HETNAM 2 FOQ hosphonic acid FORMUL FOQ C10 H15 N2 O5 P1 RESIDUE FOR 4 CONECT C 3 O H1 H2 CONECT O 1 C CONECT H1 1 C CONECT H2 1 C END HET FOR 4 HETNAM FOR FORMYL GROUP FORMUL FOR C1 H2 O1 RESIDUE FOS 28 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C1 O H1 H2A CONECT O 2 C C' CONECT C' 3 O O' N CONECT O' 1 C' CONECT N 3 C' CM HN CONECT CM 4 N P HM1 HM2 CONECT P 4 CM O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT HN 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET FOS 28 HETNAM FOS [[N-(BENZYLOXYCARBONYL)AMINO]METHYL]PHOSPHATE FORMUL FOS C9 H12 N1 O5 P1 RESIDUE FOT 15 CONECT C2 3 O2 N3 N1 CONECT C6 3 C5 N1 O6 CONECT C5 3 C6 F5 C4 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT N1 3 C2 C6 HN1 CONECT O6 1 C6 CONECT F5 1 C5 CONECT C4 3 C5 N3 C41 CONECT C41 3 C4 O42 O41 CONECT O42 1 C41 CONECT O41 2 C41 HO41 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT HO41 1 O41 END HET FOT 15 HETSYN FOT 5-FLUOROOROTIC ACID HETNAM FOT 5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBO HETNAM 2 FOT XYLIC ACID FORMUL FOT C5 H3 F1 N2 O4 RESIDUE FOU 17 CONECT O1 2 C1 H1 CONECT C1 4 O1 N1 C4 H2 CONECT N1 3 C1 C2 H3 CONECT C2 3 N1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C3 H4 CONECT C3 4 N2 O3 C4 H5 CONECT O3 2 C3 H6 CONECT C4 4 C1 C3 F1 H7 CONECT F1 1 C4 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H4 1 N2 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C4 END HET FOU 17 HETSYN FOU (5S,6R)-5-FLUORO-6-HYDROXY-PSEUDOURIDINE HETNAM FOU (5S,6R)-5-FLUORO-6-HYDROXYDIHYDROPYRIMIDINE-2,4(1H,3H)- HETNAM 2 FOU DIONE FORMUL FOU C4 H7 F1 N2 O3 RESIDUE FOX 42 CONECT O1P 1 P CONECT P 4 O1P O2P O5' O3P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 4 C4' C1' H6'1 H6'2 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C6' C2' N9 H1' CONECT N9 3 C1' C4 H9 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 O8 H8 CONECT O8 1 C8 CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H9 1 N9 CONECT H3 1 N3 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H7 1 N7 CONECT H8 1 C8 CONECT HOP3 1 O3P END HET FOX 42 HETNAM FOX ((1R,2S,4R)-4-{[2-AMINO-5-(FORMYLAMINO)-6-OXO-3,6-DIHYD HETNAM 2 FOX ROPYRIMIDIN-4-YL]AMINO}-2-HYDROXYCYCLOPENTYL)METHYL 5'- HETNAM 3 FOX PHOSPHATE FORMUL FOX C11 H18 N5 O7 P1 RESIDUE FOZ 57 CONECT C 3 N O C11 CONECT N 3 C CA HN CONECT O 1 C CONECT N1 3 C2 C8A HN1 CONECT O1 1 CT CONECT C2 3 N1 N3 NA2 CONECT O2 2 CT HO2 CONECT N3 2 C2 C4 CONECT O3 1 CP1 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT N5 3 C6 C4A CP1 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C8A HN8 CONECT C9 4 C6 N10 H9 H9A CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CG 4 CB CD HG HGA CONECT CT 3 O1 O2 CA CONECT N10 3 C9 C14 HN10 CONECT C11 3 C C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C4A 3 C4 N5 C8A CONECT C8A 3 N1 N8 C4A CONECT NA2 3 C2 HNA2 HNAA CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CP1 3 O3 N5 HP1 CONECT H6 1 C6 CONECT HA 1 CA CONECT HN 1 N CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HN1 1 N1 CONECT HN8 1 N8 CONECT HP1 1 CP1 CONECT HO2 1 O2 CONECT HOE2 1 OE2 END HET FOZ 57 HETNAM FOZ N-[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahyd HETNAM 2 FOZ ropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid FORMUL FOZ C20 H23 N7 O7 RESIDUE FP0 46 CONECT C2 4 C3 C12 O1 H2 CONECT C6 4 C5 C11 C7 C15 CONECT C5 4 C6 C4 C12 C14 CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C2 C4 O3 H3 CONECT C11 4 C6 C10 O1 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 C16 CONECT C8 4 C9 C7 H8 H8A CONECT C12 4 C2 C5 C13 O2 CONECT C13 4 C12 O2 H13 H13A CONECT O4 1 C17 CONECT C17 3 O4 C18 O3 CONECT C18 4 C17 H18 H18A H18B CONECT O3 2 C3 C17 CONECT O2 2 C12 C13 CONECT O1 2 C2 C11 CONECT C14 4 C5 H14 H14A H14B CONECT C7 4 C6 C8 H7 H7A CONECT C15 4 C6 O12 H15 H15A CONECT O12 2 C15 HO12 CONECT C16 4 C9 H16 H16A H16B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO12 1 O12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET FP0 46 HETSYN FP0 15-decalonectrin HETNAM FP0 (3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl ace HETNAM 2 FP0 tate FORMUL FP0 C17 H24 O5 RESIDUE FP1 20 CONECT O1 2 N2 H1 CONECT N2 3 O1 C6 H2 CONECT C6 3 N2 C5 H6 CONECT C5 3 C6 C4 N1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 HA CONECT C1 3 C2 N1 HB CONECT N1 3 C5 C1 C7 CONECT C7 4 N1 H7C1 H7C2 H7C3 CONECT H1 1 O1 CONECT H2 1 N2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HA 1 C2 CONECT HB 1 C1 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET FP1 20 HETNAM FP1 N-hydroxy-1-(1-methylpyridin-2(1H)-ylidene)methanamine FORMUL FP1 C7 H10 N2 O1 RESIDUE FP2 13 CONECT C1 3 C2 C6 O CONECT C2 3 C1 C3 F CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT F 1 C2 CONECT O 2 C1 HO CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO 1 O END HET FP2 13 HETNAM FP2 2-fluorophenol FORMUL FP2 C6 H5 F1 O1 RESIDUE FP3 35 CONECT C1 3 C2 C6 CL1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O23 CONECT N7 3 C4 C16 HN7 CONECT C8 3 N9 C13 H8 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C12 O14 CONECT C12 3 C11 C13 C16 CONECT C13 3 C8 C12 H13 CONECT O14 2 C11 C15 CONECT C15 3 O14 C16 C17 CONECT C16 3 N7 C12 C15 CONECT C17 3 C15 N18 N22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 H21 CONECT N22 2 C17 C21 CONECT O23 2 C6 HO23 CONECT CL1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO23 1 O23 END HET FP3 35 HETNAM FP3 2-chloro-5-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl] HETNAM 2 FP3 amino}phenol FORMUL FP3 C17 H11 Cl1 N4 O2 RESIDUE FP4 47 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C10 CONECT C9 3 C5 C8 N16 CONECT C10 3 C8 N11 N15 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C10 C14 CONECT N16 3 C9 C17 HN16 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N23 CONECT C22 3 C17 C21 C25 CONECT N23 3 C21 N24 HN23 CONECT N24 2 N23 C25 CONECT C25 3 C22 N24 C26 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 O29 H28 H28A CONECT O29 2 C28 HO29 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO29 1 O29 CONECT HN23 1 N23 END HET FP4 47 HETNAM FP4 3-(4-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl]amino} HETNAM 2 FP4 -1H-indazol-3-yl)propan-1-ol FORMUL FP4 C21 H18 N6 O2 RESIDUE FP5 26 CONECT O6 1 C5 CONECT C5 3 O6 N4 C7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B H31C H32C CONECT B 3 C3 O1 O2 CONECT C7 4 C5 CG H71C H72C CONECT CG 3 C7 CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT O1 2 B HB1 CONECT O2 2 B HB2 CONECT H4 1 N4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HB1 1 O1 CONECT HB2 1 O2 END HET FP5 26 HETNAM FP5 PHENYLACETAMIDOMETHYL BORONIC ACID FORMUL FP5 C9 H12 B1 N1 O3 RESIDUE FP6 16 CONECT OAA 1 CAB CONECT CAB 3 OAA NAG HAB CONECT CAC 4 CAD CAE HAC HACA CONECT CAD 4 CAC CAF HAD HADA CONECT CAE 4 CAC NAG HAE HAEA CONECT CAF 4 CAD NAG HAF HAFA CONECT NAG 3 CAB CAE CAF CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF END HET FP6 16 HETNAM FP6 pyrrolidine-1-carbaldehyde FORMUL FP6 C5 H9 N1 O1 RESIDUE FP9 17 CONECT C 3 O CA OXT CONECT N 3 CA CD HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT FD 1 CG CONECT CG 4 CB CD FD HG CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HXT 1 OXT END HET FP9 17 HETNAM FP9 (4R)-4-fluoro-L-proline FORMUL FP9 C5 H8 F1 N1 O2 RESIDUE FPA 8 CONECT C1 4 F1 F2 C2 BR1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C2 3 C1 O1 O2 CONECT O1 1 C2 CONECT O2 2 C2 H1 CONECT BR1 1 C1 CONECT H1 1 O2 END HET FPA 8 HETNAM FPA bromo(difluoro)acetic acid FORMUL FPA C2 H1 Br1 F2 O2 RESIDUE FPB 54 CONECT O16 1 C12 CONECT C12 3 O16 C11 N13 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 N18 C9 H10 CONECT N18 3 C10 H181 H182 CONECT C9 4 C10 C3 H9C1 H9C2 CONECT C3 3 C9 C5 C2 CONECT C5 3 C3 F8 C7 CONECT F8 1 C5 CONECT C7 3 C5 C6 H7 CONECT C6 3 C7 C4 H6 CONECT C4 3 C6 C2 H4 CONECT C2 3 C3 C4 H2 CONECT N13 3 C12 C14 C19 CONECT C14 4 N13 C21 C15 H14 CONECT C21 4 C14 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 N13 C20 H191 H192 CONECT C15 4 C14 N17 H151 H152 CONECT N17 3 C15 C22 H17 CONECT C22 3 N17 O1 C25 CONECT O1 1 C22 CONECT C25 3 C22 C27 C23 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C26 H28 CONECT C26 3 C28 C24 H26 CONECT C24 3 C26 C23 H24 CONECT C23 3 C25 C24 H23 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 END HET FPB 54 HETNAM FPB N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYR HETNAM 2 FPB ROLIDIN-2-YL}METHYL)BENZAMIDE FORMUL FPB C22 H26 F1 N3 O2 RESIDUE FPC 31 CONECT O6 2 C6 P CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C2 4 C1 O2 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT C3 4 C2 O3 C4 H3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET FPC 31 HETNAM FPC D-FRUCTOSE-6-PHOSPHATE (OPEN FORM) FORMUL FPC C6 H15 O9 P1 RESIDUE FPD 54 CONECT O4 1 C11 CONECT C11 3 O4 N2 C10 CONECT N2 3 C11 C5 HN2 CONECT C5 4 N2 C6 C4 O5 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C10 HN1 CONECT C10 4 C11 N1 O7 C9 CONECT O7 2 C10 HO7 CONECT C4 4 C5 O3 C1 H4 CONECT O3 2 C4 HO3 CONECT C1 4 C4 C3 O2 C2 CONECT C3 4 C1 H31 H32 H33 CONECT O2 2 C1 HO2 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 HO1 CONECT O5 2 C5 C7 CONECT C7 4 O5 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C10 C8 C12 H9 CONECT C12 4 C9 S1 H121 H122 CONECT S1 2 C12 C CONECT C 3 S1 C54 C50 CONECT C54 3 C C53 H54 CONECT C53 3 C54 C13 C52 CONECT C13 3 C53 O8 H13 CONECT O8 1 C13 CONECT C52 3 C53 C51 H52 CONECT C51 3 C52 C50 H51 CONECT C50 3 C C51 H50 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT HO7 1 O7 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H54 1 C54 CONECT H13 1 C13 CONECT H52 1 C52 CONECT H51 1 C51 CONECT H50 1 C50 END HET FPD 54 HETNAM FPD 5A-(3-FORMYLPHENYLSULFANYL)-DIHYDROBICYCLOMYCIN FORMUL FPD C19 H24 N2 O8 S1 RESIDUE FPE 17 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2' C2 CONECT O2' 1 C1 CONECT C2 4 C1 O5 C3 H2 CONECT O5 2 C2 P1 CONECT P1 4 O5 O2 O3 O4 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT C3 4 C2 F1 H31 H32 CONECT F1 1 C3 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 END HET FPE 17 HETNAM FPE 3-FLUORO-2-(PHOSPHONOOXY)PROPANOIC ACID FORMUL FPE C3 H6 F1 O6 P1 RESIDUE FPF 52 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 P1 CONECT C2 3 C1 F C3 CONECT F 1 C2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 H10 H10A H10B CONECT C9 4 C8 C11 H9 H9A CONECT C11 4 C9 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT P1 4 O1 O1A O2A O3A CONECT O1A 1 P1 CONECT O2A 2 P1 HO2A CONECT O3A 2 P1 P2 CONECT P2 4 O3A O1B O2B O3B CONECT O1B 2 P2 HO1B CONECT O2B 2 P2 HO2B CONECT O3B 1 P2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT HO2B 1 O2B END HET FPF 52 HETNAM FPF (2Z,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1- HETNAM 2 FPF yl trihydrogen diphosphate FORMUL FPF C15 H27 F1 O7 P2 RESIDUE FPG 43 CONECT C9 4 C7 H91 H92 H93 CONECT C7 4 C9 C6 C8 H7 CONECT C6 4 C7 C5 H61 H62 CONECT C8 4 C7 H81 H82 H83 CONECT C2 4 C1 F C3 H2 CONECT C1 4 C2 H11 H12 H13 CONECT C10 4 C3 H101 H102 H103 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT F 1 C2 CONECT C3 4 C2 C10 C4 O1 CONECT O1 2 C3 PA CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 2 PB HO2B CONECT O3B 1 PB CONECT O1B 2 PB HO1B CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H7 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO1B 1 O1B END HET FPG 43 HETNAM FPG (1S)-1-[(1R)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROG HETNAM 2 FPG EN DIPHOSPHATE FORMUL FPG C10 H23 F1 O7 P2 RESIDUE FPH 35 CONECT O12 2 N07 H12 CONECT N07 3 O12 C01 C13 CONECT C01 3 N07 C06 C02 CONECT C06 3 C01 C05 H06 CONECT C05 3 C06 C04 H05 CONECT C04 3 C05 N03 H04 CONECT N03 2 C04 C02 CONECT C02 3 C01 N03 C08 CONECT C08 3 C02 C24 C13 CONECT C24 3 C08 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 F32 C28 CONECT F32 1 C27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C13 3 N07 C08 C14 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 N17 H18 CONECT N17 2 C18 C16 CONECT C16 3 N17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H12 1 O12 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H04 1 C04 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H15 1 C15 END HET FPH 35 HETSYN FPH 3-(4-FLUOROPHENYL)-1-HYDROXY-2-(PYRIDIN-4-YL)-1H-PYRROL HETSYN 2 FPH O[3,2-B]PYRIDINE HETNAM FPH 3-(4-FLUOROPHENYL)-2-PYRIDIN-4-YL-1H-PYRROLO[3,2-B]PYRI HETNAM 2 FPH DIN-1-OL FORMUL FPH C18 H12 F1 N3 O1 RESIDUE FPI 19 CONECT N 3 C2 C6 C7 CONECT C2 4 N C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N C5 H61 H62 CONECT C7 3 N O H7 CONECT O 1 C7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 END HET FPI 19 HETNAM FPI N-FORMYLPIPERIDINE FORMUL FPI C6 H11 N1 O1 RESIDUE FPK 19 CONECT C 3 O CA OXT CONECT N 3 CA CD CE CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CC HB HBA CONECT CC 4 CB CD HC HCA CONECT CD 4 N CC HD HDA CONECT CE 3 N OE HE CONECT OE 1 CE CONECT OXT 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HC 1 CC CONECT HCA 1 CC CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE END HET FPK 19 HETNAM FPK 1-formyl-L-proline FORMUL FPK C6 H9 N1 O3 RESIDUE FPL 24 CONECT C 3 O C1 C5 CONECT F 1 C2 CONECT O 2 C HO CONECT C1 3 C C2 H1 CONECT O1 2 C5 C6 CONECT C2 3 F C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C O1 C4 CONECT C6 3 O1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT HO 1 O CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET FPL 24 HETNAM FPL 5-fluoro-2-phenoxyphenol FORMUL FPL C12 H9 F1 O2 RESIDUE FPM 34 CONECT C2 3 C3 S1 C14 CONECT C6 4 C5 C7 C61 H6 CONECT C5 4 C6 N4 S1 H5 CONECT C7 3 C6 N4 O7 CONECT N4 3 C5 C7 C3 CONECT C3 3 C2 N4 C31 CONECT S1 2 C2 C5 CONECT C31 3 C3 O32 O31 CONECT O7 1 C7 CONECT C61 4 C6 O62 C62 H61 CONECT O62 2 C61 HO62 CONECT C62 4 C61 H162 H262 H362 CONECT C14 4 C2 C15 O18 H14 CONECT C15 4 C14 C16 H115 H215 CONECT C16 4 C15 C17 H116 H216 CONECT C17 4 C16 O18 H117 H217 CONECT O18 2 C14 C17 CONECT O32 2 C31 HO32 CONECT O31 1 C31 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H61 1 C61 CONECT HO62 1 O62 CONECT H162 1 C62 CONECT H262 1 C62 CONECT H362 1 C62 CONECT H14 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT HO32 1 O32 END HET FPM 34 HETSYN FPM Faropenem HETNAM FPM (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[(2R)-oxolan-2-yl]-4 HETNAM 2 FPM -thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid FORMUL FPM C12 H15 N1 O5 S1 RESIDUE FPN 13 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT F1 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 END HET FPN 13 HETNAM FPN 4-FLUOROPHENOL FORMUL FPN C6 H5 F1 O1 RESIDUE FPO 5 CONECT P 4 O1 O2 O3 F CONECT O1 1 P CONECT O2 1 P CONECT O3 1 P CONECT F 1 P END HET FPO 5 HETNAM FPO FLUORO-PHOSPHITE ION FORMUL FPO F1 O3 P1 2- RESIDUE FPP 52 CONECT C1 4 O1 C2 H11 H12A CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET FPP 52 HETNAM FPP FARNESYL DIPHOSPHATE FORMUL FPP C15 H28 O7 P2 RESIDUE FPQ 57 CONECT P 4 OX O1P O2P O3P CONECT C1 4 C2 OY H1 H1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H9 H9A H9B CONECT CX 4 OX CY HX HXA CONECT OX 2 P CX CONECT CY 4 CX OY CZ HY CONECT OY 2 C1 CY CONECT CZ 3 CY O1Z O2Z CONECT C10 4 C8 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT O1P 1 P CONECT O1Z 2 CZ H1Z CONECT O2P 2 P H2P CONECT O2Z 1 CZ CONECT O3P 2 P H3P CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HX 1 CX CONECT HXA 1 CX CONECT HY 1 CY CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H1Z 1 O1Z CONECT H2P 1 O2P CONECT H3P 1 O3P END HET FPQ 57 HETNAM FPQ (2R)-3-(phosphonooxy)-2-{[(2Z,6E)-3,7,11-trimethyldodec HETNAM 2 FPQ a-2,6,10-trien-1-yl]oxy}propanoic acid FORMUL FPQ C18 H31 O7 P1 RESIDUE FPR 34 CONECT N 3 CA H H2 CONECT C 3 O C11 CA CONECT O 1 C CONECT C5 3 C6 C41 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C41 H9 CONECT C11 4 C C21 H11 H11A CONECT OD2 2 CG HD2 CONECT C21 4 C11 C31 H21 H21A CONECT OD1 1 CG CONECT C31 4 C21 C41 H31 H31A CONECT C41 3 C5 C9 C31 CONECT CA 4 N C CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 OD2 OD1 CB CONECT H 1 N CONECT H2 1 N CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HD2 1 OD2 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB END HET FPR 34 HETNAM FPR (3S)-3-amino-4-oxo-7-phenylheptanoic acid FORMUL FPR C13 H17 N1 O3 RESIDUE FPS 52 CONECT C1 4 S1 C2 H11 H12A CONECT S1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 C11 H101 H102 CONECT C9 4 C8 H91 H92 H93 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT PA 4 S1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H2A 1 O2A CONECT H1B 1 O1B CONECT H3B 1 O3B END HET FPS 52 HETSYN FPS FARNESYL THIOPYROPHOSPHATE HETNAM FPS S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHY HETNAM 2 FPS DROGEN THIODIPHOSPHATE FORMUL FPS C15 H28 O6 P2 S1 RESIDUE FPT 40 CONECT C1 3 N2 C6 N8 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 2 C4 N7 CONECT N7 1 C7 CONECT N8 3 C1 C9 HN8 CONECT C9 3 N8 S9 N10 CONECT S9 1 C9 CONECT N10 3 C9 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 N14 C18 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O17 CONECT C18 3 C13 C17 F18 CONECT O17 2 C17 CA CONECT CA 4 O17 CB HA1 HA2 CONECT CB 4 CA HB1 HB2 HB3 CONECT F18 1 C18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB END HET FPT 40 HETNAM FPT N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOME HETNAM 2 FPT THYL-PYRIDYL]-THIOUREA FORMUL FPT C16 H16 F1 N5 O1 S1 RESIDUE FPU 58 CONECT C1 4 O1 H1 H1A H1B CONECT N1 2 C7 C8 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C10 CONECT N2 2 C15 C16 CONECT O2 2 C10 C11 CONECT C3 3 C2 C4 H3 CONECT N3 3 C15 C17 HN3 CONECT O3 2 C5 C12 CONECT C4 3 C3 C5 C8 CONECT N4 3 C17 C18 HN4 CONECT O4 1 C17 CONECT C5 3 O3 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 N1 C6 H7 CONECT C8 3 N1 C4 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 O2 C9 CONECT C11 4 O2 H11 H11A H11B CONECT C12 3 O3 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N2 N3 C14 CONECT C16 3 N2 C12 H16 CONECT C17 3 N3 N4 O4 CONECT C18 4 N4 C19 C20 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C18 C19 C21 H20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET FPU 58 HETNAM FPU 1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[ HETNAM 2 FPU (1R,2S)-2-phenylcyclopropyl]urea FORMUL FPU C26 H24 N4 O4 RESIDUE FPW 62 CONECT C1 3 C2 C6 O17 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N22 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C12 C16 CONECT C8 3 C7 N9 C15 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 O17 CONECT C13 3 C14 C16 O18 CONECT C14 3 C13 C15 O19 CONECT C15 3 C8 C14 H15 CONECT C16 3 C7 C13 H16 CONECT O17 2 C1 C12 CONECT O18 2 C13 C20 CONECT O19 2 C14 C21 CONECT C20 4 O18 H20 H20A H20B CONECT C21 4 O19 H21 H21A H21B CONECT N22 3 C4 C32 HN22 CONECT N23 3 C24 C25 C26 CONECT C24 3 N23 C27 O28 CONECT C25 4 N23 C29 H25 H25A CONECT C26 3 N23 C30 H26 CONECT C27 3 C24 C31 C32 CONECT O28 1 C24 CONECT C29 3 C25 C33 C34 CONECT C30 3 C26 C31 H30 CONECT C31 3 C27 C30 H31 CONECT C32 3 N22 C27 O35 CONECT C33 3 C29 C36 H33 CONECT C34 3 C29 C37 H34 CONECT O35 1 C32 CONECT C36 3 C33 C38 H36 CONECT C37 3 C34 C38 H37 CONECT C38 3 C36 C37 H38 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET FPW 62 HETNAM FPW 1-benzyl-N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin- HETNAM 2 FPW 2-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide FORMUL FPW C29 H24 N4 O5 RESIDUE FPX 61 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C20 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C19 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 3 C9 C13 H14 CONECT C15 4 C13 F16 F17 F18 CONECT F16 1 C15 CONECT F17 1 C15 CONECT F18 1 C15 CONECT C19 3 C5 C20 H19 CONECT C20 3 C2 C19 C21 CONECT C21 3 C20 C22 C38 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C35 CONECT C24 3 C23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 N27 N34 CONECT N27 3 C26 C28 HN27 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT N34 2 C26 C35 CONECT C35 3 C23 N34 N36 CONECT N36 3 C35 C37 C38 CONECT C37 4 N36 H37 H37A H37B CONECT C38 3 C21 N36 O39 CONECT O39 1 C38 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN27 1 N27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 END HET FPX 61 HETNAM FPX N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihyd HETNAM 2 FPX ropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethy HETNAM 3 FPX l)benzamide FORMUL FPX C29 H22 F3 N5 O2 RESIDUE FPY 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 F5 C6 CONECT F5 1 C5 CONECT C6 3 N1 C5 H6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 END HET FPY 14 HETSYN FPY 5-FLUORO-4-(S)-HYDROXY-3,4-DIHYDROPYRIMIDINE HETNAM FPY (4S)-5-FLUORO-4-HYDROXY-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE FORMUL FPY C4 H5 F1 N2 O2 RESIDUE FQP 29 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A CM2 N3A CONECT CM2 4 C2A F1 F2 F3 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 3 C4A H4A1 H4A2 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A1 CONECT C7A 4 C5A O1 H7A1 H7A2 CONECT O2 2 P1 HO21 CONECT P1 4 O2 O1 O3 O CONECT O1 2 C7A P1 CONECT O3 1 P1 CONECT O 2 P1 P2 CONECT P2 4 O O4 O5 O6 CONECT O4 1 P2 CONECT O5 2 P2 HO51 CONECT O6 2 P2 HO61 CONECT F1 1 CM2 CONECT F2 1 CM2 CONECT F3 1 CM2 CONECT H4A1 1 N4A CONECT H4A2 1 N4A CONECT H6A1 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT HO21 1 O2 CONECT HO51 1 O5 CONECT HO61 1 O6 END HET FQP 29 HETNAM FQP 4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYR HETNAM 2 FQP OPHOSPHATE FORMUL FQP C6 H8 F3 N3 O7 P2 RESIDUE FQW 43 CONECT CAI 3 CAE CAR HAI CONECT CAE 3 CAI CAC HAE CONECT CAC 3 CAE CAF HAC CONECT CAF 3 CAC CAJ HAF CONECT CAJ 3 CAF CAR HAJ CONECT CAR 3 CAI CAJ CAM CONECT CAM 4 CAR CAN HAM1 HAM2 CONECT CAN 4 CAM CAU HAN1 HAN2 CONECT CAU 3 CAN CAY CAV CONECT CAY 3 CAU CAW CAX CONECT CAW 3 CAY OAB NAP CONECT OAB 1 CAW CONECT NAP 3 CAW CAS HAP CONECT CAS 3 NAP NAA NAO CONECT NAA 3 CAS HAA1 HAA2 CONECT NAO 2 CAS CAX CONECT CAX 3 CAY NAO NAQ CONECT NAQ 3 CAX CAV HAQ CONECT CAV 3 CAU NAQ CAT CONECT CAT 3 CAV CAK CAL CONECT CAK 3 CAT CAG HAK CONECT CAG 3 CAK CAD HAG CONECT CAD 3 CAG CAH HAD CONECT CAH 3 CAD CAL HAH CONECT CAL 3 CAT CAH HAL CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP 1 NAP CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAQ 1 NAQ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAH 1 CAH END HET FQW 43 HETNAM FQW 2-amino-5-phenethyl-6-phenyl-3H-pyrrolo[2,3-d]pyrimidin HETNAM 2 FQW -4(7H)-one FORMUL FQW C20 H18 N4 O1 RESIDUE FQX 20 CONECT OAA 1 CAJ CONECT CAJ 3 OAA CAK NAG CONECT CAK 3 CAJ OAB NAH CONECT OAB 1 CAK CONECT NAH 3 CAK CAN HNAH CONECT CAN 3 NAH CAE CAM CONECT CAE 3 CAN CAO HAE CONECT CAO 3 CAE NAP CAL CONECT NAP 3 CAO OAC OAI CONECT OAC 1 NAP CONECT OAI 2 NAP NAF CONECT NAF 2 OAI CAL CONECT CAL 3 CAO NAF CAD CONECT CAD 3 CAL CAM HAD CONECT CAM 3 CAN CAD NAG CONECT NAG 3 CAJ CAM HNAG CONECT HNAH 1 NAH CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HNAG 1 NAG END HET FQX 20 HETNAM FQX [1,2,5]oxadiazolo[3,4-g]quinoxaline-6,7(5H,8H)-dione 1- HETNAM 2 FQX oxide FORMUL FQX C8 H4 N4 O4 RESIDUE FR0 40 CONECT N1 2 C2 C5 CONECT C2 3 N1 C3 C6 CONECT C3 3 C2 N4 C9 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 N10 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C3 C8 H9 CONECT N10 3 C5 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 S15 C18 CONECT S15 2 C12 C16 CONECT C16 3 S15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C17 H18 CONECT C19 3 C16 N20 C23 CONECT N20 2 C19 C21 CONECT C21 3 N20 S22 N26 CONECT S22 2 C21 C23 CONECT C23 3 C19 S22 H23 CONECT N26 2 C21 C27 CONECT C27 3 N26 N28 N29 CONECT N28 3 C27 H281 H282 CONECT N29 3 C27 H291 H292 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H291 1 N29 CONECT H292 1 N29 END HET FR0 40 HETSYN FR0 FR117016 HETNAM FR0 N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMINO)METHYL)-2-THIENYL HETNAM 2 FR0 )-1,3-THIAZOL-2-YL)GUANIDINE FORMUL FR0 C16 H15 N7 S2 RESIDUE FR1 73 CONECT C1 3 C2 C9 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 N5 O6 CONECT N5 3 C4 C37 HN5 CONECT O6 1 C4 CONECT C7 3 C3 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 C17 H13 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 3 C13 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C23 CONECT C20 4 N19 C21 C24 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 N19 C22 H231 H232 CONECT C24 3 C20 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 H26 CONECT C27 4 N26 C28 C31 H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT C31 3 C27 O32 C33 CONECT O32 1 C31 CONECT C33 4 C31 F34 F35 F36 CONECT F34 1 C33 CONECT F35 1 C33 CONECT F36 1 C33 CONECT C37 4 N5 C38 H371 H372 CONECT C38 3 C37 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 H40 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HN5 1 N5 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H40 1 O40 END HET FR1 73 HETNAM FR1 2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-ISOPROPYL HETNAM 2 FR1 -2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-]CARBONYL]-2 HETNAM 3 FR1 -METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO]ACETIC ACID FORMUL FR1 C26 H33 F3 N4 O7 RESIDUE FR2 36 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 HO CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C22 3 C19 C25 C29 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C22 C28 H29 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET FR2 36 HETSYN FR2 FR221647 HETNAM FR2 1-((1R)-1-(HYDROXYMETHYL)-3-PHENYLPROPYL)-1H-IMIDAZOLE- HETNAM 2 FR2 4-CARBOXAMIDE FORMUL FR2 C14 H17 N3 O2 RESIDUE FR3 42 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C22 3 C19 C25 C29 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C2 CONECT C29 3 C22 C28 C4 CONECT C2 3 C28 C6 H2 CONECT C4 3 C29 C7 H4 CONECT C6 3 C2 C7 H6 CONECT C7 3 C4 C6 H7 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET FR3 42 HETSYN FR3 FR230513 HETNAM FR3 1-((1R)-1-(HYDROXYMETHYL)-3-(1-NAPHTHYL)PROPYL)-1H-IMID HETNAM 2 FR3 AZOLE-4-CARBOXAMIDE FORMUL FR3 C18 H19 N3 O2 RESIDUE FR4 60 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 N22 H191 H192 CONECT N22 3 C19 C27 C30 CONECT C27 3 N22 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 N22 C29 C34 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N1 CONECT C34 3 C30 C33 H34 CONECT N1 3 C33 C2 HN1 CONECT C2 3 N1 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 C6 H41 H42 CONECT C6 4 C4 C11 H61 H62 CONECT C7 3 C11 C15 H7 CONECT C11 3 C6 C7 C9 CONECT C9 3 C11 C12 H9 CONECT C12 3 C9 C10 H12 CONECT C10 3 C12 C15 H10 CONECT C15 3 C7 C10 H2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H2 1 C15 END HET FR4 60 HETSYN FR4 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPYL)AMINO]- HETSYN 2 FR4 1H-INDOL-1-YL}-1H-IMIDAZOLE-4-CARBOXAMIDE, FR233624 HETNAM FR4 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMIN HETNAM 2 FR4 O]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FR4 C25 H27 N5 O3 RESIDUE FR5 66 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15O CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 N22 H191 H192 CONECT N22 3 C19 C27 C30 CONECT C27 3 N22 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 N22 C29 C34 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N1 CONECT C34 3 C30 C33 H34 CONECT N1 3 C33 C2 HN1 CONECT C2 3 N1 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 C6 H41 H42 CONECT C6 4 C4 C12 H61 H62 CONECT C9 3 C15 C17 H9 CONECT C15 3 C9 C10 H15 CONECT C10 3 C15 C16 N11 CONECT C16 3 C10 C11 N13 CONECT C11 3 C16 C17 H11 CONECT C17 3 C9 C11 H17 CONECT N11 2 C10 C12 CONECT C12 3 C6 N11 N13 CONECT N13 3 C16 C12 C7 CONECT C7 4 N13 H71 H72 H73 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15O 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET FR5 66 HETSYN FR5 FR235999 HETNAM FR5 1-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-BENZIMI HETNAM 2 FR5 DAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)PROPYL)-1H-IM HETNAM 3 FR5 IDAZOLE-4-CARBOXAMIDE FORMUL FR5 C27 H29 N7 O3 RESIDUE FR6 45 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 C9 H14 CONECT O15 2 C14 HO CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C22 3 C19 C25 C29 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C2 CONECT C29 3 C22 C28 C4 CONECT C2 3 C28 C6 H2 CONECT C4 3 C29 C7 H4 CONECT C6 3 C2 C7 H6 CONECT C7 3 C4 C6 H7 CONECT C9 4 C14 H91 H92 H93 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET FR6 45 HETSYN FR6 FR233623 HETNAM FR6 1-{(1R,2S)-2-HYDROXY-1-[2-(1-NAPHTHYL)ETHYL]PROPYL}-1H- HETNAM 2 FR6 IMIDAZOLE-4-CARBOXAMIDE FORMUL FR6 C19 H21 N3 O2 RESIDUE FR7 39 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 C9 H14 CONECT O15 2 C14 HO CONECT C18 4 C13 C2 H181 H182 CONECT C2 4 C18 C22 H21 H22 CONECT C22 3 C2 C25 C29 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 CL1 CONECT C29 3 C22 C28 CL2 CONECT CL1 1 C28 CONECT CL2 1 C29 CONECT C9 4 C14 H91 H92 H93 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET FR7 39 HETSYN FR7 FR239087 HETNAM FR7 1-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-HYDROXYPR HETNAM 2 FR7 OPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FR7 C15 H17 Cl2 N3 O2 RESIDUE FR8 66 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 N22 H191 H192 CONECT N22 3 C19 C27 C30 CONECT C27 3 N22 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 N22 C29 C34 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N1 CONECT C34 3 C30 C33 H34 CONECT N1 3 C33 C2 HN1 CONECT C2 3 N1 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 C6 H41 H42 CONECT C6 4 C4 C16 H61 H62 CONECT C7 3 C11 C15 H7 CONECT C11 3 C7 C9 C17 CONECT C9 3 C11 C12 H9 CONECT C12 3 C9 C10 H12 CONECT C10 3 C12 C15 H10 CONECT C15 3 C7 C10 H2 CONECT C16 4 C6 C17 H161 H162 CONECT C17 4 C11 C16 H171 H172 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H2 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 END HET FR8 66 HETSYN FR8 FR235380 HETNAM FR8 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)AMIN HETNAM 2 FR8 O]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FR8 C27 H31 N5 O3 RESIDUE FR9 59 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 N22 H191 H192 CONECT N22 3 C19 C27 C30 CONECT C27 3 N22 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 N22 C29 C34 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N1 CONECT C34 3 C30 C33 H34 CONECT N1 3 C33 C2 HN1 CONECT C2 3 N1 O1 N3 CONECT O1 1 C2 CONECT N3 3 C2 C6 HN3 CONECT C6 4 N3 C11 H61 H62 CONECT C7 3 C11 C15 H7 CONECT C11 3 C6 C7 C9 CONECT C9 3 C11 C12 H9 CONECT C12 3 C9 C10 H12 CONECT C10 3 C12 C15 H10 CONECT C15 3 C7 C10 H2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H2 1 C15 END HET FR9 59 HETSYN FR9 FR236913 HETNAM FR9 1-[(1R)-3-(6-{[(BENZYLAMINO)CARBONYL]AMINO}-1H-INDOL-1- HETNAM 2 FR9 YL)-1-(HYDROXYMETHYL)PROPYL]-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FR9 C24 H26 N6 O3 RESIDUE FRA 54 CONECT C22 4 C1 H221 H222 H223 CONECT C1 3 C22 O3 N1 CONECT O3 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 N5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N5 3 C5 C11 C8 CONECT C11 3 N5 C10 O11 CONECT C10 4 C11 C9 C12 H10 CONECT C9 4 C10 C8 C15 H9 CONECT C8 3 N5 C9 O8 CONECT O11 1 C11 CONECT O8 1 C8 CONECT C12 4 C10 C17 C13 H12 CONECT C17 4 C12 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C14 4 C13 C15 H141 H142 CONECT C13 4 C12 C14 H131 H132 CONECT C15 4 C9 C16 C14 N15 CONECT N15 3 C15 C18 HN5 CONECT C18 3 N15 O18 O19 CONECT O18 1 C18 CONECT O19 2 C18 C19 CONECT C19 4 O19 C20 H191 H192 CONECT C20 3 C19 O20 O21 CONECT O20 1 C20 CONECT O21 2 C20 HO1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN5 1 N15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO1 1 O21 END HET FRA 54 HETNAM FRA [4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2. HETNAM 2 FRA 2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID FORMUL FRA C21 H23 N3 O7 RESIDUE FRB 69 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 HN31 HN32 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 C12 H5 CONECT C6 4 C5 C7 C11 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C6 C10 H111 H112 CONECT C12 3 C5 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 C16 H151 H152 CONECT C16 3 C15 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C23 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C23 4 N18 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C20 C22 C24 H21 CONECT C24 3 C21 N25 C28 CONECT N25 3 C24 N26 H25 CONECT N26 2 N25 C27 CONECT C28 3 C24 C27 H28 CONECT C27 3 N26 C28 C29 CONECT C29 3 C27 C34 C30 CONECT C34 3 C29 CL36 C33 CONECT CL36 1 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C34 C32 CL35 CONECT CL35 1 C33 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H25 1 N25 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 END HET FRB 69 HETSYN FRB SP2456 HETNAM FRB 2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-PYRAZO HETNAM 2 FRB L-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO-ACETAM HETNAM 3 FRB IDE FORMUL FRB C25 H33 Cl2 N7 O2 RESIDUE FRC 46 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 C3 C13 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 C1 N4 C8 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 H101 H102 CONECT C13 4 N2 C14 C18 H13 CONECT C14 4 C13 O15 C9 H14 CONECT O15 2 C14 HO CONECT C18 4 C13 C2 H181 H182 CONECT C2 4 C18 O1 H21 H22 CONECT C9 4 C14 H91 H92 H93 CONECT O1 2 C2 C19 CONECT C11 3 C17 C6 H11 CONECT C17 3 C11 C12 H17 CONECT C12 3 C17 C4 C7 CONECT C4 3 C12 C15 C10 CONECT C15 3 C4 C6 H15 CONECT C6 3 C11 C15 H6 CONECT C7 3 C12 C16 H7 CONECT C16 3 C7 C19 H16 CONECT C19 3 O1 C16 C10 CONECT C10 3 C4 C19 H10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO 1 O15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H16 1 C16 CONECT H10 1 C10 END HET FRC 46 HETSYN FRC FR247581 HETNAM FRC 1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}- HETNAM 2 FRC 1H-IMIDAZONE-4-CARBOXAMIDE FORMUL FRC C19 H21 N3 O3 RESIDUE FRD 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA HC1 HC2 HC3 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET FRD 23 HETNAM FRD 1-PHENYL-2-AMINOPROPANE FORMUL FRD C9 H13 N1 RESIDUE FRE 106 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H4 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN61 HN62 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H3 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1' CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H2 CONECT C3B 4 C2B O3B C4B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 2 P3B HO7 CONECT O8A 2 P3B HO8 CONECT O9A 1 P3B CONECT C4B 4 C3B O4B C5B H4' CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H11 H12 H13 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C9 CONECT C1 3 C2 C6 O12 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 H6 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O13 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 S1P C8 O10 CONECT O10 1 C9 CONECT O11 2 C2 H111 CONECT O12 2 C1 H112 CONECT O13 2 C6 C13 CONECT C13 4 O13 H131 H132 H133 CONECT H4 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H3 1 C8A CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H2 1 O2B CONECT H3' 1 C3B CONECT HO7 1 O7A CONECT HO8 1 O8A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO2 1 O2A CONECT HO5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H11 1 CDP CONECT H12 1 CDP CONECT H13 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT H1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H6 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 O11 CONECT H112 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET FRE 106 HETNAM FRE FERULOYL COENZYME A FORMUL FRE C31 H44 N7 O20 P3 S1 RESIDUE FRF 44 CONECT N 3 C1A HN1 HN2 CONECT C1A 4 N CT CB H1A CONECT CT 4 C1A N1 HTC1 HTC2 CONECT CB 4 C1A CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 CT C2A H1 CONECT C2A 4 N1 CT1 CB1 H2A CONECT CT1 3 C2A O OXT CONECT O 1 CT1 CONECT CB1 4 C2A CG1 HB11 HB12 CONECT CG1 3 CB1 CD3 CD4 CONECT CD3 3 CG1 CE3 HD3 CONECT CD4 3 CG1 CE4 HD4 CONECT CE3 3 CD3 CZ1 HE3 CONECT CE4 3 CD4 CZ1 HE4 CONECT CZ1 3 CE3 CE4 HZ1 CONECT OXT 2 CT1 HXT CONECT HN1 1 N CONECT HN2 1 N CONECT H1A 1 C1A CONECT HTC1 1 CT CONECT HTC2 1 CT CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT H2A 1 C2A CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HZ1 1 CZ1 CONECT HXT 1 OXT END HET FRF 44 HETNAM FRF PHE-REDUCED-PHE FORMUL FRF C18 H22 N2 O2 RESIDUE FRG 63 CONECT N33 2 C31 H33 CONECT C31 3 N33 N32 N29 CONECT N32 3 C31 H321 H322 CONECT N29 3 C31 C30 C28 CONECT C30 4 N29 C24 H301 H302 CONECT C28 4 N29 C27 H281 H282 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C24 H261 H262 CONECT C24 4 C30 C26 C23 H24 CONECT C23 4 C24 C22 H231 H232 CONECT C22 3 C23 O25 N21 CONECT O25 1 C22 CONECT N21 3 C22 C16 H21 CONECT C16 4 N21 C17 C15 H16 CONECT C17 3 C16 O19 O18 CONECT O19 1 C17 CONECT O18 2 C17 C20 CONECT C20 4 O18 H201 H202 H203 CONECT C15 4 C16 C12 H151 H152 CONECT C12 3 C15 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C8 CONECT C8 2 C9 C7 CONECT C7 2 C8 C4 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H33 1 N33 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H21 1 N21 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET FRG 63 HETSYN FRG (R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHY HETSYN 2 FRG L]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER HETNAM FRG 2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-P HETNAM 2 FRG HENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER FORMUL FRG C26 H30 N4 O3 RESIDUE FRH 82 CONECT O45 1 C26 CONECT C26 3 O45 C25 N2 CONECT C25 4 C26 C32 N5 H25 CONECT C32 4 C25 C36 H321 H322 CONECT C36 4 C32 C38 C37 H36 CONECT C38 4 C36 H381 H382 H383 CONECT C37 4 C36 H371 H372 H373 CONECT N5 3 C25 C17 HN5 CONECT C17 3 N5 N4 N1 CONECT N4 3 C17 HN41 HN42 CONECT N1 2 C17 HN1 CONECT N2 3 C26 C28 HN2 CONECT C28 4 N2 C14 H281 H282 CONECT C14 3 C28 O44 N6 CONECT O44 1 C14 CONECT N6 3 C14 C22 C29 CONECT C22 4 N6 C15 H221 H222 CONECT C15 4 C22 C19 H151 H152 CONECT C19 4 C15 C27 C23 H19 CONECT C27 4 C19 C29 H271 H272 CONECT C29 4 N6 C27 H291 H292 CONECT C23 3 C19 C11 N3 CONECT C11 3 C23 C13 H11 CONECT C13 3 C11 N7 C24 CONECT N7 2 C13 N3 CONECT N3 3 C23 N7 C34 CONECT C34 4 N3 H341 H342 H343 CONECT C24 3 C13 C10 C21 CONECT C10 3 C24 C33 H10 CONECT C21 3 C24 CL8 C16 CONECT CL8 1 C21 CONECT C16 3 C21 CL9 C30 CONECT CL9 1 C16 CONECT C30 3 C16 C33 O43 CONECT C33 3 C10 C30 H33 CONECT O43 2 C30 C35 CONECT C35 4 O43 C18 H351 H352 CONECT C18 3 C35 C39 O42 CONECT C39 3 C18 C12 H39 CONECT O42 2 C18 C31 CONECT C31 3 O42 C12 C20 CONECT C12 3 C39 C31 H12 CONECT C20 3 C31 O40 O41 CONECT O40 2 C20 H40 CONECT O41 1 C20 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HN5 1 N5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H11 1 C11 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H10 1 C10 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H39 1 C39 CONECT H12 1 C12 CONECT H40 1 O40 END HET FRH 82 HETNAM FRH 5-[2,3-DICHLORO-4-(5-{1-[2-(2-GUANIDINO-4-METHYL-PENTAN HETNAM 2 FRH OYLAMINO)-ACETYL]-PIPERIDIN-4-YL}-1-METHYL-1H-PYRAZOL-3 HETNAM 3 FRH -YL)-PHENOXYMETHYL]-FURAN-2-CARBOXYLIC ACID FORMUL FRH C30 H37 Cl2 N7 O6 RESIDUE FRI 89 CONECT O47 1 C30 CONECT C30 3 O47 C29 N2 CONECT C29 4 C30 N3 H291 H292 CONECT N3 3 C29 C27 HN3 CONECT C27 3 N3 O46 C26 CONECT O46 1 C27 CONECT C26 4 C27 C41 N7 H26 CONECT C41 4 C26 C32 H411 H412 CONECT C32 4 C41 C37 C36 H32 CONECT C37 4 C32 H371 H372 H373 CONECT C36 4 C32 H361 H362 H363 CONECT N7 3 C26 C24 HN7 CONECT C24 3 N7 N5 N4 CONECT N5 2 C24 HN5 CONECT N4 3 C24 HN41 HN42 CONECT N2 3 C30 C31 C43 CONECT C31 4 N2 C39 H311 H312 CONECT C39 4 C31 C19 H391 H392 CONECT C19 4 C39 C21 C23 H19 CONECT C21 4 C19 C43 H211 H212 CONECT C43 4 N2 C21 H431 H432 CONECT C23 3 C19 N8 C13 CONECT N8 3 C23 C38 N6 CONECT C38 4 N8 H381 H382 H383 CONECT N6 2 N8 C14 CONECT C13 3 C23 C14 H13 CONECT C14 3 N6 C13 C11 CONECT C11 3 C14 C15 C34 CONECT C15 3 C11 C17 H15 CONECT C17 3 C15 C20 H17 CONECT C20 3 C17 C33 O45 CONECT C33 3 C20 C34 CL9 CONECT C34 3 C11 C33 CL10 CONECT CL10 1 C34 CONECT CL9 1 C33 CONECT O45 2 C20 C40 CONECT C40 4 O45 C22 H401 H402 CONECT C22 3 C40 C28 C16 CONECT C28 3 C22 C25 H28 CONECT C25 3 C28 C35 H25 CONECT C35 3 C25 C18 N1 CONECT C18 3 C35 C16 H18 CONECT C16 3 C22 C18 H16 CONECT N1 3 C35 C12 HN1 CONECT C12 3 N1 O44 C42 CONECT O44 1 C12 CONECT C42 4 C12 H421 H422 H423 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN3 1 N3 CONECT H26 1 C26 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H32 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HN7 1 N7 CONECT HN5 1 N5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET FRI 89 HETSYN FRI SP4160 HETNAM FRI 2-GUANIDINO-4-METHYL-PENTANOIC ACID [2-(4-{5-[4-(4-ACET HETNAM 2 FRI YLAMINO-BENZYLOXY)-2,3-DICHLORO-PHENYL]-2-METHYL-2H-PYR HETNAM 3 FRI AZOL-3-YL}-PIPERIDIN-1-YL)-2-OXO-ETHYL]-AMIDE FORMUL FRI C33 H42 Cl2 N8 O4 RESIDUE FRJ 60 CONECT O36 1 S33 CONECT S33 4 O36 O35 N34 C30 CONECT O35 1 S33 CONECT N34 3 S33 C37 H34 CONECT C37 3 N34 N38 S41 CONECT N38 2 C37 C39 CONECT C39 3 N38 C40 H39 CONECT C40 3 C39 S41 H40 CONECT S41 2 C37 C40 CONECT C30 3 S33 C31 C29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C27 H32 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C32 C28 N16 CONECT N16 3 C27 S15 H16 CONECT S15 4 N16 O17 O18 C2 CONECT O17 1 S15 CONECT O18 1 S15 CONECT C2 3 S15 C1 C3 CONECT C1 3 C2 C4 H1 CONECT C3 3 C2 C6 H3 CONECT C6 3 C3 O7 C5 CONECT O7 2 C6 C8 CONECT C5 3 C6 C4 C9 CONECT C4 3 C1 C5 H4 CONECT C9 3 C5 C8 C10 CONECT C8 3 O7 C9 C13 CONECT C13 4 C8 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C10 3 C9 O12 C11 CONECT O12 1 C10 CONECT C11 3 C10 C19 C23 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 BR26 C21 CONECT BR26 1 C20 CONECT C21 3 C20 O25 C22 CONECT O25 2 C21 H25 CONECT C22 3 C21 C23 BR24 CONECT C23 3 C11 C22 H23 CONECT BR24 1 C22 CONECT H34 1 N34 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H16 1 N16 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H19 1 C19 CONECT H25 1 O25 CONECT H23 1 C23 END HET FRJ 60 HETNAM FRJ 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6- HETNAM 2 FRJ SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE FORMUL FRJ C26 H19 Br2 N3 O7 S3 RESIDUE FRK 49 CONECT C1 3 S2 N5 N7 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 N5 C21 CONECT N5 2 C1 C4 CONECT C6 3 C3 C31 C35 CONECT N7 3 C1 C8 HN7 CONECT C8 3 N7 C9 O10 CONECT C9 4 C8 C11 H91 H92 CONECT O10 1 C8 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C15 H121 H122 CONECT C15 4 C12 C18 H151 H152 CONECT C18 4 C15 H181 H182 H183 CONECT C21 3 C4 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 O40 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C31 3 C6 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 O41 CONECT C34 3 C33 C35 H34 CONECT C35 3 C6 C34 H35 CONECT O40 2 C24 H40 CONECT O41 2 C33 H41 CONECT HN7 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H40 1 O40 CONECT H41 1 O41 END HET FRK 49 HETSYN FRK FR104783 HETNAM FRK N-[4,5-BIS(4-HYDROXYPHENYL)-1,3-THIAZOL-2-YL]HEXANAMIDE FORMUL FRK C21 H22 N2 O3 S1 RESIDUE FRL 51 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL7 CONECT CL7 1 C6 CONECT C8 3 C3 N9 O12 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 C13 CONECT C11 3 C10 O12 C16 CONECT O12 2 C8 C11 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 N22 H19 CONECT C20 4 C19 O21 C23 H20 CONECT O21 2 C20 H21 CONECT N22 3 C19 C24 C27 CONECT C23 4 C20 H231 H232 H233 CONECT C24 3 N22 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 C28 CONECT C27 3 N22 C26 H27 CONECT C28 3 C26 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 H301 H302 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 O21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H301 1 N30 CONECT H302 1 N30 END HET FRL 51 HETSYN FRL FR266364 HETNAM FRL 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL HETNAM 2 FRL ]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE FORMUL FRL C22 H21 Cl1 N4 O3 RESIDUE FRM 52 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N10 2 C3 C11 CONECT C11 3 N10 N12 C17 CONECT N12 3 C11 C13 H12 CONECT C13 3 C4 N12 O14 CONECT O14 1 C13 CONECT C17 4 C11 C20 H171 H172 CONECT C20 4 C17 C23 H201 H202 CONECT C23 4 C20 N26 H231 H232 CONECT N26 3 C23 C29 C33 CONECT C29 4 N26 C30 H291 H292 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C40 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N26 C32 H331 H332 CONECT C40 3 C31 C42 C46 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 F1 CONECT C45 3 C44 C46 H45 CONECT C46 3 C40 C45 H46 CONECT C7 4 C2 H71 H72 H73 CONECT F1 1 C44 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 N12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET FRM 52 HETNAM FRM 2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PR HETNAM 2 FRM OPYL}-8-METHYL-4(3H)-QUINAZOLINONE FORMUL FRM C23 H24 F1 N3 O1 RESIDUE FRO 33 CONECT C8 4 C9 C7 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C7 CONECT C7 4 C8 O11 C5 H7 CONECT C5 3 C7 S6 C4 CONECT S6 2 C5 C2 CONECT C4 3 C5 C12 N3 CONECT C12 3 C4 O13 O14 CONECT O13 1 C12 CONECT O14 1 C12 CONECT N3 3 C4 C2 C15 CONECT C2 4 S6 N3 C1 H2 CONECT C1 4 C2 C15 C17 H1 CONECT C15 3 N3 C1 O16 CONECT O16 1 C15 CONECT C17 4 C1 C18 O19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT O19 2 C17 H19 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 O19 END HET FRO 33 HETSYN FRO FAROM HETNAM FRO (5R,6S)-6-[(1R)-1-HYDROXYETHYL]-7-OXO-3-[(2R)-TETRAHYDR HETNAM 2 FRO OFURAN-2-YL]-4-THIA-1-AZABICYCLO[3.2.0]HEPT-2-ENE-2-CAR HETNAM 3 FRO BOXYLATE FORMUL FRO C12 H14 N1 O5 S1 1- RESIDUE FRP 82 CONECT C31 3 C30 C32 H31 CONECT C30 3 C31 C29 H30 CONECT C28 3 C33 C29 H28 CONECT C27 3 C26 C22 H27 CONECT C26 3 C27 C25 N3 CONECT C24 3 C23 C25 H24 CONECT C23 3 C24 C22 F1 CONECT C22 3 C27 C23 H22 CONECT C16 4 C15 C18 N4 H16 CONECT C17 4 C15 C32 H171 H172 CONECT C20 3 N3 O3 C19 CONECT C15 4 C16 C17 N2 H15 CONECT C12 3 C5 N2 O2 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C10 H141 H142 H143 CONECT C11 4 C13 C8 H111 H112 CONECT C10 4 C14 C9 H101 H102 CONECT C9 4 C10 N1 H91 H92 CONECT C8 4 C11 N1 H81 H82 CONECT C7 3 C3 O1 N1 CONECT C4 3 C5 C3 H4 CONECT C5 3 C12 C4 C6 CONECT C6 3 C5 C1 H6 CONECT C3 3 C7 C4 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT F1 1 C23 CONECT C25 3 C26 C24 H25 CONECT N3 3 C26 C20 HN3 CONECT O3 1 C20 CONECT C19 4 C20 C21 C18 H19 CONECT C21 4 C19 H211 H212 H213 CONECT C18 4 C16 C19 H181 H182 CONECT N4 3 C16 HN41 HN42 CONECT C32 3 C31 C17 C33 CONECT C33 3 C28 C32 H33 CONECT C29 3 C30 C28 H29 CONECT N2 3 C15 C12 HN2 CONECT O2 1 C12 CONECT O1 1 C7 CONECT N1 3 C9 C8 C7 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H15 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H25 1 C25 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H33 1 C33 CONECT H29 1 C29 CONECT HN2 1 N2 END HET FRP 82 HETNAM FRP N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL HETNAM 2 FRP -6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE FORMUL FRP C33 H41 F1 N4 O3 RESIDUE FRQ 53 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 F53 CONECT C6 3 C1 C5 H6 CONECT N10 3 C3 C11 C16 CONECT C11 3 N10 N12 O15 CONECT N12 3 C11 C13 H12 CONECT C13 3 C4 N12 O14 CONECT O14 1 C13 CONECT O15 1 C11 CONECT C16 4 N10 C17 H161 H162 CONECT C17 4 C16 C20 H171 H172 CONECT C20 4 C17 C23 H201 H202 CONECT C23 4 C20 N26 H231 H232 CONECT N26 3 C23 C29 C33 CONECT C29 4 N26 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 C32 C40 CONECT C32 3 C31 C33 H32 CONECT C33 4 N26 C32 H331 H332 CONECT C40 3 C31 C42 C46 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C40 C45 H46 CONECT F53 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H12 1 N12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 END HET FRQ 53 HETNAM FRQ 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUT HETNAM 2 FRQ YL]QUINAZOLINE-2,4(1H,3H)-DIONE FORMUL FRQ C23 H24 F1 N3 O2 RESIDUE FRR 48 CONECT C11 3 C2 C16 O46 CONECT C2 3 C11 C3 C26 CONECT C3 3 C2 C14 C23 CONECT C14 3 C3 C15 H14 CONECT C15 3 C14 C16 O48 CONECT C16 3 C11 C15 H16 CONECT C23 3 C3 C17 H23 CONECT C17 3 C23 C34 H17 CONECT O15 2 C26 C31 CONECT C26 3 C2 O15 O38 CONECT C31 4 O15 C18 C62 H31 CONECT C18 4 C31 C42 H181 H182 CONECT C24 4 C34 C39 O42 H24 CONECT C34 4 C17 C24 H341 H342 CONECT C39 4 C24 C40 O44 H39 CONECT C40 3 C39 C41 O40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C18 C41 H1 CONECT O38 1 C26 CONECT O40 1 C40 CONECT O42 2 C24 H42 CONECT O44 2 C39 H44 CONECT O46 2 C11 H46 CONECT O48 2 C15 C59 CONECT C59 4 O48 H591 H592 H593 CONECT C62 4 C31 H621 H622 H623 CONECT H46 1 O46 CONECT H16 1 C16 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H24 1 C24 CONECT H42 1 O42 CONECT H39 1 C39 CONECT H44 1 O44 CONECT H41 1 C41 CONECT H1 1 C42 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H31 1 C31 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 END HET FRR 48 HETNAM FRR (3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL HETNAM 2 FRR -3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8 HETNAM 3 FRR H)-DIONE FORMUL FRR C19 H22 O7 RESIDUE FRS 51 CONECT N33 3 N35 C32 H17 CONECT N29 3 C30 C28 HN29 CONECT C30 3 N29 N35 N31 CONECT C28 3 N29 C27 N26 CONECT C27 3 C28 C23 H27 CONECT C23 3 C27 N22 N24 CONECT C20 4 C19 C21 H20 H20A CONECT C15 3 N14 N17 S16 CONECT C12 3 O13 N11 N14 CONECT C10 3 C5 C3 N11 CONECT C5 3 C10 C6 O4 CONECT C6 4 C5 F9 F8 F7 CONECT C3 3 C10 C2 H3 CONECT C2 3 C3 C1 O4 CONECT C1 4 C2 H1 H1A H1B CONECT O13 1 C12 CONECT N11 3 C12 C10 HN11 CONECT F9 1 C6 CONECT F8 1 C6 CONECT F7 1 C6 CONECT O4 2 C5 C2 CONECT N14 2 C15 C12 CONECT N17 3 C15 C18 HN17 CONECT C18 3 N17 C19 H18 CONECT C19 3 C20 C18 S16 CONECT S16 2 C15 C19 CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C23 C21 HN22 CONECT N26 2 C28 C25 CONECT C25 3 N26 N24 H25 CONECT N24 2 C23 C25 CONECT N35 2 N33 C30 CONECT C32 3 N33 N31 H32 CONECT N31 2 C30 C32 CONECT HN29 1 N29 CONECT H27 1 C27 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN11 1 N11 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H32 1 C32 CONECT H17 1 N33 END HET FRS 51 HETNAM FRS 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2 HETNAM 2 FRS -{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}e HETNAM 3 FRS thyl)-1,3-thiazol-2(3H)-ylidene]urea FORMUL FRS C18 H17 F3 N10 O2 S1 RESIDUE FRT 56 CONECT C1 3 N2 C6 C20 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 H7 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 N15 O29 O30 CONECT N15 3 S14 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 H191 H192 H193 CONECT C20 3 C1 N21 C24 CONECT N21 3 C20 C22 C25 CONECT C22 3 N21 N23 C28 CONECT N23 2 C22 C24 CONECT C24 3 C20 N23 H24 CONECT C25 4 N21 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C22 H281 H282 H283 CONECT O29 1 S14 CONECT O30 1 S14 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET FRT 56 HETNAM FRT N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H HETNAM 2 FRT -IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE FORMUL FRT C20 H26 N6 O3 S1 RESIDUE FRU 24 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 O5 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C2 C5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET FRU 24 HETNAM FRU FRUCTOSE FORMUL FRU C6 H12 O6 RESIDUE FRV 47 CONECT C13 3 C8 C12 H13 CONECT N21 3 C25 C22 C20 CONECT C25 4 N21 C26 C30 H25 CONECT C22 3 N21 C28 N23 CONECT C28 4 C22 H281 H282 H283 CONECT C26 4 C25 C30 H261 H262 CONECT C6 3 C1 C5 H6 CONECT C1 3 C6 C20 N2 CONECT C20 3 N21 C1 C24 CONECT C24 3 C20 N23 H24 CONECT C5 3 C6 N4 H5 CONECT C8 3 C13 C9 N7 CONECT C3 3 N2 N7 N4 CONECT N2 2 C1 C3 CONECT C16 4 N15 H161 H162 H163 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 S14 C12 CONECT O30 1 S14 CONECT S14 4 C11 O30 O29 N15 CONECT O29 1 S14 CONECT N15 3 C16 S14 H15 CONECT C12 3 C13 C11 H12 CONECT N7 3 C8 C3 H7 CONECT N4 2 C5 C3 CONECT N23 2 C22 C24 CONECT C30 4 C25 C26 H301 H302 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 END HET FRV 47 HETNAM FRV 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDI HETNAM 2 FRV N-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE FORMUL FRV C18 H20 N6 O2 S1 RESIDUE FRW 66 CONECT O6 1 C4 CONECT C4 3 O6 O5 C3 CONECT O5 2 C4 HO5 CONECT C3 3 C4 C2 C7 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C9 H1 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 C14 C17 H13 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C17 3 C13 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C23 C20 CONECT C23 4 N19 C22 H23 H23A CONECT C22 4 C23 C21 H22 H22A CONECT C21 4 C22 C20 H21 H21A CONECT C20 4 N19 C21 C24 H20 CONECT C24 3 C20 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 4 N26 C28 C31 H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H29 H29A H29B CONECT C30 4 C28 H30 H30A H30B CONECT C31 3 C27 O32 C33 CONECT O32 1 C31 CONECT C33 4 C31 F36 F34 F35 CONECT F36 1 C33 CONECT F34 1 C33 CONECT F35 1 C33 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET FRW 66 HETNAM FRW 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluor HETNAM 2 FRW o-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl] HETNAM 3 FRW butan-2-yl]carbamoyl]benzoic acid FORMUL FRW C24 H30 F3 N3 O6 RESIDUE FRX 49 CONECT O26 1 C22 CONECT C22 3 O26 N22 C21 CONECT N22 3 C22 C24 HN22 CONECT C24 4 N22 C25 H241 H242 CONECT C25 4 C24 O25 H251 H252 CONECT O25 2 C25 HO25 CONECT C21 4 C22 N17 H211 H212 CONECT N17 3 C21 C19 C17 CONECT C19 3 N17 O19 C13 CONECT O19 1 C19 CONECT C17 3 N17 C31 C16 CONECT C31 3 C17 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C16 3 C17 C28 C15 CONECT C28 3 C29 C16 H28 CONECT C15 4 C16 C13 H151 H152 CONECT C13 4 C19 C15 N11 H13 CONECT N11 3 C13 C11 HN11 CONECT C11 3 N11 O13 C7 CONECT O13 1 C11 CONECT C7 3 C11 N8 C6 CONECT N8 3 C7 C3 HN8 CONECT C3 3 N8 C4 S2 CONECT C4 3 C3 C6 C5 CONECT C6 3 C7 C4 H6 CONECT C5 3 C4 C1 H5 CONECT S2 2 C3 C1 CONECT C1 3 C5 S2 CL CONECT CL 1 C1 CONECT HN22 1 N22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HO25 1 O25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H13 1 C13 CONECT HN11 1 N11 CONECT HN8 1 N8 CONECT H6 1 C6 CONECT H5 1 C5 END HET FRX 49 HETNAM FRX (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)- HETNAM 2 FRX 2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B] HETNAM 3 FRX PYRROLE-5-CARBOXAMIDE FORMUL FRX C20 H19 Cl1 N4 O4 S1 RESIDUE FRY 42 CONECT C1 4 C5 S2 CL H1 CONECT C7 3 C6 C10 N8 CONECT C6 3 C7 C4 H6 CONECT C5 3 C1 C4 H5 CONECT C4 3 C6 C5 C3 CONECT C3 3 C4 N8 S2 CONECT C10 3 C7 N11 O13 CONECT C12 4 C14 C18 N11 H12 CONECT C16 3 C15 N17 C24 CONECT C14 4 C12 C15 H141 H142 CONECT C15 3 C16 C14 C27 CONECT C18 3 C12 O19 N17 CONECT O19 1 C18 CONECT C20 4 C21 N17 H201 H202 CONECT O22 1 C21 CONECT C21 3 C20 O22 N23 CONECT N23 3 C21 H231 H232 CONECT N17 3 C16 C18 C20 CONECT C24 3 C16 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C15 C26 H27 CONECT N11 3 C10 C12 HN11 CONECT O13 1 C10 CONECT N8 2 C7 C3 CONECT S2 2 C1 C3 CONECT CL 1 C1 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN11 1 N11 END HET FRY 42 HETNAM FRY (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRA HETNAM 2 FRY HYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5- HETNAM 3 FRY CARBOXAMIDE FORMUL FRY C18 H15 Cl1 N4 O3 S1 RESIDUE FRZ 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 N7 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 2 N3 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C22 N26 CONECT C11 3 C8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C22 3 C10 C23 H22 CONECT C23 3 C22 C24 C27 CONECT C24 3 C23 N25 N29 CONECT N25 2 C24 N26 CONECT N26 2 C10 N25 CONECT C27 3 C23 N28 N30 CONECT N28 2 C27 N29 CONECT N29 3 C24 N28 H29 CONECT N30 3 C27 H301 H302 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 END HET FRZ 38 HETSYN FRZ FR180204 HETNAM FRZ 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4 HETNAM 2 FRZ -C]PYRIDAZIN-3-AMINE FORMUL FRZ C18 H13 N7 RESIDUE FS1 2 CONECT FE 1 S1 CONECT S1 1 FE END HET FS1 2 HETNAM FS1 IRON/SULFUR CLUSTER FORMUL FS1 Fe1 S1 RESIDUE FS2 9 CONECT FE5 4 FE6 S5 S6 O1 CONECT FE7 2 O9 O1 CONECT S5 2 FE5 FE6 CONECT S6 3 FE5 FE6 FE8 CONECT O8 2 FE6 FE8 CONECT O9 2 FE7 FE8 CONECT O1 3 FE5 FE7 FE8 END HET FS2 9 HETNAM FS2 FE-S-O HYBRID CLUSTER FORMUL FS2 Fe4 O3 S2 RESIDUE FS3 7 CONECT S1 2 FE1 FE2 CONECT S2 3 FE1 FE2 FE3 CONECT S3 2 FE1 FE3 CONECT S4 2 FE2 FE3 END HET FS3 7 HETNAM FS3 FE3-S4 CLUSTER FORMUL FS3 Fe3 S4 RESIDUE FS4 8 CONECT S1 3 FE1 FE2 FE4 CONECT S2 3 FE1 FE2 FE3 CONECT S3 3 FE1 FE3 FE4 CONECT S4 3 FE2 FE3 FE4 END HET FS4 8 HETNAM FS4 IRON/SULFUR CLUSTER FORMUL FS4 Fe4 S4 RESIDUE FS5 21 CONECT S8 3 FE6 FE7 FE8 CONECT FE6 3 S8 S6 S5 CONECT FE7 3 S8 S6 S7 CONECT S6 3 FE6 FE7 FE5 CONECT FE8 4 S8 S7 S5 S9 CONECT S7 3 FE7 FE8 FE5 CONECT FE5 3 S6 S7 S5 CONECT S5 3 FE6 FE8 FE5 CONECT FE4 4 S4 S1 S3 S13 CONECT S4 3 FE4 FE9 FE2 CONECT FE9 3 S4 S2 S1 CONECT FE2 3 S4 S2 S3 CONECT S2 3 FE9 FE2 FE1 CONECT S1 3 FE4 FE9 FE1 CONECT S3 3 FE4 FE2 FE1 CONECT FE1 3 S2 S1 S3 CONECT S13 2 FE4 S12 CONECT S12 2 S13 S11 CONECT S11 2 S12 S10 CONECT S10 2 S11 S9 CONECT S9 2 FE8 S10 END HET FS5 21 HETSYN FS5 PENTASULFIDE-LINKED IRON CUBANES HETNAM FS5 IRON/SULFUR PENTA-SULFIDE CONNECTED CLUSTERS FORMUL FS5 Fe8 S13 RESIDUE FS7 58 CONECT N01 2 C02 C33 CONECT C02 3 N01 C03 C07 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C05 C07 H4 CONECT C07 3 C02 C06 C08 CONECT C08 3 C07 C09 C27 CONECT C09 3 C08 O10 O11 CONECT O10 1 C09 CONECT O11 2 C09 C12 CONECT C12 4 O11 C13 C14 H5 CONECT C13 4 C12 H6 H7 H8 CONECT C14 3 C12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 H9 CONECT C17 3 N16 C18 C26 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 S21 C25 CONECT S21 4 C20 O22 O23 N24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT N24 3 S21 H12 H13 CONECT C25 3 C20 C26 H14 CONECT C26 3 C17 C25 H15 CONECT C27 3 C08 C28 C33 CONECT C28 4 C27 C29 H16 H17 CONECT C29 4 C28 C30 C31 H18 CONECT C30 4 C29 H19 H20 H21 CONECT C31 4 C29 C32 H22 H23 CONECT C32 4 C31 C33 H24 H25 CONECT C33 3 N01 C27 C32 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 N16 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 N24 CONECT H13 1 N24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C31 CONECT H23 1 C31 CONECT H24 1 C32 CONECT H25 1 C32 END HET FS7 58 HETNAM FS7 (2S)-1-oxo-1-[(4-sulfamoylphenyl)amino]propan-2-yl (2S) HETNAM 2 FS7 -2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate FORMUL FS7 C24 H25 N3 O5 S1 RESIDUE FS8 66 CONECT OAA 1 CBA CONECT OAB 1 CBB CONECT OAC 2 CAT HOAC CONECT OAD 2 CBM HOAD CONECT FAE 1 CBE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAK HAG CONECT CAH 3 CAF CAL HAH CONECT CAI 3 CAM CBD HAI CONECT CAJ 3 CAP CBC HAJ CONECT CAK 3 CAG CBG HAK CONECT CAL 3 CAH CBG HAL CONECT CAM 3 CAI CBE HAM CONECT CAN 3 CAO CBF HAN CONECT CAO 3 CAN CBH HAO CONECT CAP 3 CAJ CBK HAP CONECT CAQ 3 CBC CBI HAQ CONECT CAR 3 CBD CBJ HAR CONECT CAS 3 CBF CBL HAS CONECT CAT 4 OAC CBM HAT HATA CONECT CAU 4 CAV CBH HAU HAUA CONECT CAV 4 CAU CBI HAV HAVA CONECT CAW 4 OAZ CBM HAW HAWA CONECT NAX 3 CBA CBJ HNAX CONECT NAY 3 CBC CBD HNAY CONECT OAZ 2 CAW CBF CONECT CBA 3 OAA NAX CBG CONECT CBB 3 OAB CBK CBL CONECT CBC 3 CAJ CAQ NAY CONECT CBD 3 CAI CAR NAY CONECT CBE 3 FAE CAM CBJ CONECT CBF 3 CAN CAS OAZ CONECT CBG 3 CAK CAL CBA CONECT CBH 3 CAO CAU CBL CONECT CBI 3 CAQ CAV CBK CONECT CBJ 3 CAR NAX CBE CONECT CBK 3 CAP CBB CBI CONECT CBL 3 CAS CBB CBH CONECT CBM 4 OAD CAT CAW HBM CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HNAX 1 NAX CONECT HNAY 1 NAY CONECT HBM 1 CBM END HET FS8 66 HETNAM FS8 N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-di HETNAM 2 FS8 hydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophe HETNAM 3 FS8 nyl}benzamide FORMUL FS8 C31 H27 F1 N2 O5 RESIDUE FS9 45 CONECT N01 2 C02 C28 CONECT C02 3 N01 N03 H1 CONECT N03 2 C02 C04 CONECT C04 3 N03 N05 C24 CONECT N05 3 C04 C06 C23 CONECT C06 4 N05 C07 H2 H3 CONECT C07 4 C06 C08 H4 H5 CONECT C08 4 C07 C09 C22 H6 CONECT C09 3 C08 O10 N11 CONECT O10 1 C09 CONECT N11 3 C09 C12 H7 CONECT C12 3 N11 C13 C21 CONECT C13 3 C12 C14 H8 CONECT C14 3 C13 C15 C19 CONECT C15 4 C14 F16 F17 F18 CONECT F16 1 C15 CONECT F17 1 C15 CONECT F18 1 C15 CONECT C19 3 C14 C20 H9 CONECT C20 3 C19 C21 H10 CONECT C21 3 C12 C20 H11 CONECT C22 4 C08 C23 H12 H13 CONECT C23 4 N05 C22 H14 H15 CONECT C24 3 C04 N25 C28 CONECT N25 2 C24 C26 CONECT C26 3 N25 N27 H17 CONECT N27 3 C26 C28 H18 CONECT C28 3 N01 C24 N27 CONECT H1 1 C02 CONECT H2 1 C06 CONECT H3 1 C06 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H7 1 N11 CONECT H8 1 C13 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H17 1 C26 CONECT H18 1 N27 END HET FS9 45 HETNAM FS9 1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidi HETNAM 2 FS9 ne-4-carboxamide FORMUL FS9 C18 H17 F3 N6 O1 RESIDUE FSA 30 CONECT OAB 2 CAL HOAB CONECT CAL 3 OAB OAA CAH CONECT OAA 1 CAL CONECT CAH 4 CAL SAK HAH HAHA CONECT SAK 2 CAH CAI CONECT CAI 4 SAK CAP HAI HAIA CONECT CAP 4 CAI OAF CAO OAJ CONECT OAF 2 CAP HOAF CONECT CAO 4 CAP OAE CAN HAO CONECT OAE 2 CAO HOAE CONECT CAN 4 CAO OAD CAM HAN CONECT OAD 2 CAN HOAD CONECT CAM 4 CAN OAC CAG HAM CONECT OAC 2 CAM HOAC CONECT CAG 4 CAM OAJ HAG HAGA CONECT OAJ 2 CAP CAG CONECT HOAB 1 OAB CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HOAF 1 OAF CONECT HAO 1 CAO CONECT HOAE 1 OAE CONECT HAN 1 CAN CONECT HOAD 1 OAD CONECT HAM 1 CAM CONECT HOAC 1 OAC CONECT HAG 1 CAG CONECT HAGA 1 CAG END HET FSA 30 HETNAM FSA 1-S-(carboxymethyl)-1-thio-beta-D-fructopyranose FORMUL FSA C8 H14 O7 S1 RESIDUE FSB 34 CONECT C01 3 C02 C06 H01C CONECT C02 3 C01 C03 H02C CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H04C CONECT C05 3 C04 C06 H05C CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09N CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HNP1 HNP2 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H16C CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C18 C20 H19C CONECT C20 3 C15 C19 F21 CONECT F21 1 C20 CONECT H01C 1 C01 CONECT H02C 1 C02 CONECT H04C 1 C04 CONECT H05C 1 C05 CONECT H09N 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNP1 1 NP2 CONECT HNP2 1 NP2 CONECT H16C 1 C16 CONECT H17C 1 C17 CONECT H18C 1 C18 CONECT H19C 1 C19 END HET FSB 34 HETNAM FSB N-(2-FLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE FORMUL FSB C14 H13 F1 N2 O3 S1 RESIDUE FSC 104 CONECT C1 3 C4 C2 C3 CONECT C4 3 C1 C11 C10 CONECT C11 4 C4 C18 C17 H11 CONECT C18 4 C11 H181 H182 H183 CONECT C17 4 C11 O24 H171 H172 CONECT O24 2 C17 C31 CONECT C31 3 O24 O37 C36 CONECT O37 1 C31 CONECT C36 4 C31 H361 H362 H363 CONECT C10 4 C4 C6 H101 H102 CONECT C6 4 C10 O13 C2 H6 CONECT O13 2 C6 H13 CONECT C2 4 C1 C6 C7 C5 CONECT C7 4 C2 H7C1 H7C2 H7C3 CONECT C5 3 C2 C12 H5 CONECT C12 3 C5 C20 C19 CONECT C20 4 C12 C27 C26 H20 CONECT C27 4 C20 O32 H271 H272 CONECT O32 2 C27 C38 CONECT C38 4 O32 H381 H382 H383 CONECT C26 4 C20 C25 H261 H262 CONECT C25 4 C26 C19 H251 H252 CONECT C19 4 C12 C25 C15 H19 CONECT C15 4 C19 C23 C9 H15 CONECT C23 4 C15 H231 H232 H233 CONECT C9 4 C15 O16 C3 H9 CONECT O16 2 C9 H16 CONECT C3 4 C1 C9 O8 H3 CONECT O8 2 C3 C14 CONECT C14 4 O8 O22 C21 H14 CONECT O22 2 C14 C30 CONECT C30 4 O22 C33 C35 H30 CONECT C33 4 C30 O39 C28 H33 CONECT O39 2 C33 H39 CONECT C28 4 C33 O34 C21 H28 CONECT O34 2 C28 C40 CONECT C40 3 O34 O43 C42 CONECT O43 1 C40 CONECT C42 4 C40 H421 H422 H423 CONECT C21 4 C14 C28 O29 H21 CONECT O29 2 C21 H29 CONECT C35 4 C30 O41 H351 H352 CONECT O41 2 C35 C44 CONECT C44 4 O41 C47 C46 C45 CONECT C47 4 C44 H471 H472 H473 CONECT C46 4 C44 H461 H462 H463 CONECT C45 3 C44 C48 H45 CONECT C48 3 C45 H481 H482 CONECT H11 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H6 1 C6 CONECT H13 1 O13 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H9 1 C9 CONECT H16 1 O16 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H39 1 O39 CONECT H28 1 C28 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H21 1 C21 CONECT H29 1 O29 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H45 1 C45 CONECT H481 1 C48 CONECT H482 1 C48 END HET FSC 104 HETNAM FSC FUSICOCCIN FORMUL FSC C36 H56 O12 RESIDUE FSE 31 CONECT C6 3 C5 C7 H6 CONECT C5 3 C6 C10 H5 CONECT C10 3 C5 C9 C4 CONECT C9 3 C10 C8 O1 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 O7 CONECT C4 3 C10 C3 O4 CONECT C3 3 C4 C2 O3 CONECT C2 3 C3 C1' O1 CONECT C1' 3 C2 C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' O4' CONECT C3' 3 C4' C2' O3' CONECT C2' 3 C1' C3' H2' CONECT O1 2 C9 C2 CONECT O4 1 C4 CONECT O3' 2 C3' H3' CONECT O4' 2 C4' H4' CONECT O3 2 C3 HO3 CONECT O7 2 C7 HO7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H2' 1 C2' CONECT H3' 1 O3' CONECT H4' 1 O4' CONECT HO3 1 O3 CONECT HO7 1 O7 END HET FSE 31 HETSYN FSE Fisetin, 2-(3,4-DIHYDROXYPHENYL)-3,7-DIHYDROXY-4H-CHROM HETSYN 2 FSE EN-4-ONE HETNAM FSE 3,7,3',4'-TETRAHYDROXYFLAVONE FORMUL FSE C15 H10 O6 RESIDUE FSF 7 CONECT FE5 4 FE6 O10 S5 S6 CONECT FE6 3 FE5 S5 S6 CONECT FE7 2 FE8 O10 CONECT FE8 2 FE7 S6 CONECT O10 2 FE5 FE7 CONECT S5 2 FE5 FE6 CONECT S6 3 FE5 FE6 FE8 END HET FSF 7 HETNAM FSF 4FE-2S-O HYBRID CLUSTER FORMUL FSF Fe4 O1 S2 RESIDUE FSG 15 CONECT O1P 1 P CONECT P 4 O1P O3P O2P C1 CONECT O3P 2 P HO3P CONECT O2P 2 P HO2P CONECT C1 4 P F C2 H1 CONECT F 1 C1 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 O3 HN3 CONECT O3 2 N3 HO3 CONECT HO3P 1 O3P CONECT HO2P 1 O2P CONECT H1 1 C1 CONECT HN3 1 N3 CONECT HO3 1 O3 END HET FSG 15 HETNAM FSG [(1S)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL]PHOSPHONIC A HETNAM 2 FSG CID FORMUL FSG C2 H5 F1 N1 O5 P1 RESIDUE FSH 89 CONECT O5B 2 C5B PA CONECT C5B 4 O5B C4B H5B H5BA CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2B CONECT C1B 4 O4B C2B N9A H1B CONECT O10 1 C10 CONECT N1 3 C2 C4X HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 4 N1 C4 N5 C10 CONECT N5 3 C4X C5X HN5 CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M H7MA H7MB CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M H8MA H8MB CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 O10 C4X N10 CONECT C1' 4 N10 C2' H1' H1'A CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P CONECT P 4 O5' O3P O1P O2P CONECT PA 4 O5B O1A O2A O3P CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN6A HN6B CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3P 2 P PA CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H1B 1 C1B CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H8MB 1 C8M CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO1A 1 O1A CONECT H8A 1 C8A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H2A 1 C2A CONECT HO2P 1 O2P END HET FSH 89 HETNAM FSH (2R,3S,4S)-5-[(4R)-6',7'-dimethyl-2,3',5-trioxo-1'H-sp HETNAM 2 FSH iro[imidazolidine-4,2'-quinoxalin]-4'(3'H)-yl]-2,3,4-tr HETNAM 3 FSH ihydroxypentyl-adenosine diphosphate FORMUL FSH C27 H35 N9 O16 P2 RESIDUE FSI 40 CONECT O2 2 C2 HO2 CONECT C1 3 C2 O1A O1B CONECT F1 1 C3 CONECT C2 4 O2 C1 C3 O6 CONECT C3 4 F1 C2 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H9 H9A CONECT O9 2 C9 HO9 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H11 H11A H11B CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HO1B 1 O1B END HET FSI 40 HETSYN FSI 3-FLUOROSIALIC ACID HETNAM FSI 5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L- HETNAM 2 FSI manno-non-2-ulopyranosonic acid FORMUL FSI C11 H18 F1 N1 O9 RESIDUE FSK 29 CONECT N1 3 C6 C1 C5 CONECT C6 4 N1 H1 H2 H3 CONECT O1 1 C1 CONECT O2 1 C2 CONECT N2 3 C1 C2 H4 CONECT C1 3 N1 O1 N2 CONECT C2 3 O2 N2 C3 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H5 H6 H7 CONECT C5 3 N1 C3 C11 CONECT C11 3 C5 C12 H8 CONECT C12 3 C11 C14 C13 CONECT C14 4 C12 F H9 H10 CONECT C13 4 C12 O3 H11 H12 CONECT F 1 C14 CONECT O3 2 C13 H13 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 N2 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C11 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 O3 END HET FSK 29 HETNAM FSK 6-[(1Z)-3-fluoro-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-d HETNAM 2 FSK imethylpyrimidine-2,4(1H,3H)-dione FORMUL FSK C10 H13 F1 N2 O3 RESIDUE FSL 24 CONECT CAJ 3 OAN CAK OAM CONECT OAN 1 CAJ CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM CAQ HA CONECT CAM 3 CAL OAP OAO CONECT OAP 2 CAM HAP CONECT OAO 1 CAM CONECT CAQ 3 CAL CAR CAV CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT HC CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAQ CAU HB CONECT OAM 2 CAJ HAM CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM 1 OAM CONECT HA 1 CAL CONECT HAP 1 OAP CONECT HAR 1 CAR CONECT HB 1 CAV CONECT HC 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU END HET FSL 24 HETNAM FSL (2R)-2-phenylbutanedioic acid FORMUL FSL C10 H10 O4 RESIDUE FSM 57 CONECT C2A 4 C3A N2A C1 HAA CONECT C3A 4 C2A C4A O3A HAB CONECT C4A 4 C3A C5A O4A HAD CONECT C5A 4 C4A C6A O5A HAF CONECT C6A 4 C5A O6A HAA1 HAA2 CONECT C7A 3 C8A N2A O7A CONECT C8A 4 C7A HA'1 HA'2 HA'3 CONECT N2A 3 C2A C7A HA' CONECT O1A 2 C4B HAH CONECT O3A 2 C3A HAC CONECT O4A 2 C4A HAE CONECT O5A 2 C5A C1 CONECT C1 4 C2A O5A O3B H1 CONECT O6A 2 C6A HAG CONECT O7A 1 C7A CONECT C1B 4 C2B O1B O5B HBE CONECT C2B 4 C1B C3B N2B HBB CONECT C3B 4 C2B C4B O3B HB' CONECT C4B 4 O1A C3B C5B HBA CONECT C5B 4 C4B C6B O5B HBC CONECT C6B 4 C5B O6B HB'1 HB'2 CONECT C7B 3 C8B N2B O7B CONECT C8B 4 C7B HBA1 HBA2 HBA3 CONECT N2B 3 C2B C7B HBG CONECT O1B 2 C1B HBF CONECT O3B 2 C1 C3B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HBD CONECT O7B 1 C7B CONECT HAA 1 C2A CONECT HAB 1 C3A CONECT HAD 1 C4A CONECT HAF 1 C5A CONECT HAA1 1 C6A CONECT HAA2 1 C6A CONECT HA'1 1 C8A CONECT HA'2 1 C8A CONECT HA'3 1 C8A CONECT HA' 1 N2A CONECT HAH 1 O1A CONECT HAC 1 O3A CONECT HAE 1 O4A CONECT H1 1 C1 CONECT HAG 1 O6A CONECT HBE 1 C1B CONECT HBB 1 C2B CONECT HB' 1 C3B CONECT HBA 1 C4B CONECT HBC 1 C5B CONECT HB'1 1 C6B CONECT HB'2 1 C6B CONECT HBA1 1 C8B CONECT HBA2 1 C8B CONECT HBA3 1 C8B CONECT HBG 1 N2B CONECT HBF 1 O1B CONECT HBD 1 O6B END HET FSM 57 HETSYN FSM 2-(ACETYLAMINO)-3-O-[2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GA HETSYN 2 FSM LACTOPYRANOSYL]-2-DEOXY-BETA-L-GALACTOPYRANOSE HETNAM FSM FORSMANN ANTIGEN FORMUL FSM C16 H28 N2 O11 RESIDUE FSN 54 CONECT O21 1 C20 CONECT C20 3 O21 N19 C22 CONECT N19 3 C20 C23 C17 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 F29 C26 CONECT F29 1 C30 CONECT C26 3 C30 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C17 3 N19 O18 C16 CONECT O18 1 C17 CONECT C16 4 C17 C15 C22 H16 CONECT C15 4 C16 N11 C14 H15 CONECT N11 3 C15 C12 C10 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C15 C13 H141 H142 CONECT C10 4 N11 C7 C22 H10 CONECT C7 3 C10 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 H9 CONECT C4 3 C9 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT C3 3 C4 N1 N2 CONECT N1 3 C3 HN11 HN12 CONECT N2 3 C3 HN21 HN22 CONECT C22 4 C20 C16 C10 H22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H22 1 C22 END HET FSN 54 HETNAM FSN (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEA HETNAM 2 FSN CAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE FORMUL FSN C23 H24 F1 N4 O2 1+ RESIDUE FSO 10 CONECT FE5 4 FE8 S5 S6 O10 CONECT FE6 4 FE8 S5 S6 O8 CONECT FE7 2 O9 O10 CONECT S5 2 FE5 FE6 CONECT S6 3 FE5 FE6 FE8 CONECT S7 1 FE8 CONECT O8 2 FE6 FE8 CONECT O9 2 FE7 FE8 CONECT O10 2 FE5 FE7 END HET FSO 10 HETNAM FSO IRON/SULFUR/OXYGEN HYBRID CLUSTER FORMUL FSO Fe4 O3 S3 RESIDUE FSP 61 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 C23 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 C12 C20 C22 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 F17 C18 CONECT F17 1 C16 CONECT C18 3 C16 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C20 4 C11 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C11 C21 H221 H222 CONECT C25 3 O26 N27 C23 CONECT O26 1 C25 CONECT N27 3 C25 C28 H27 CONECT C28 3 N27 C29 N32 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 2 C30 N32 CONECT N32 3 C28 N31 H32 CONECT C23 3 C5 C25 O24 CONECT O24 1 C23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H27 1 N27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 N32 END HET FSP 61 HETNAM FSP [1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYR HETNAM 2 FSP AZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE FORMUL FSP C23 H29 F1 N4 O4 RESIDUE FSR 39 CONECT O1B 2 C1 H1 CONECT C1 3 O1B O1A C2 CONECT O1A 1 C1 CONECT C2 4 C1 C3 O6 F2 CONECT C3 4 C2 F1 C4 H3 CONECT F1 1 C3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 H5 CONECT O6 2 C2 C6 CONECT C6 4 O6 C7 C5 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H9 H10 CONECT O9 2 C9 H11 CONECT O8 2 C8 H12 CONECT O7 2 C7 H13 CONECT C5 4 C4 C6 N5 H14 CONECT N5 3 C5 C10 H15 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H16 H17 H18 CONECT H1 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 O9 CONECT H12 1 O8 CONECT H13 1 O7 CONECT H14 1 C5 CONECT H15 1 N5 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C11 CONECT F2 1 C2 END HET FSR 39 HETSYN FSR 2,3-difluorosialic acid HETNAM FSR (2S,3S,4R,5R,6R)-5-acetamido-2,3-bis(fluoranyl)-4-oxida HETNAM 2 FSR nyl-6-[(1S,2S)-1,2,3-tris(oxidanyl)propyl]oxane-2-carbo HETNAM 3 FSR xylic acid FORMUL FSR C11 H17 F2 N1 O8 RESIDUE FSS 60 CONECT N3 2 C4 C8 CONECT C4 3 N3 N38 N5 CONECT C6 3 C7 N5 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 N3 C7 N9 CONECT C10 3 N9 O34 N11 CONECT C15 3 C14 CL36 C16 CONECT C17 3 C16 C18 H17 CONECT C22 3 N38 C23 C27 CONECT C24 3 C23 C25 H24 CONECT C26 3 C25 C27 H26 CONECT N38 3 C4 C22 HN38 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 O28 CONECT O28 2 C25 C29 CONECT C29 4 O28 N30 H29 H29A CONECT N30 3 C29 C32 C31 CONECT C32 4 N30 C33 H32 H32A CONECT C33 4 C32 H33 H33A H33B CONECT C31 4 N30 C34 H31 H31A CONECT C34 4 C31 H34 H34A H34B CONECT C27 3 C22 C26 H27 CONECT N5 2 C4 C6 CONECT N9 3 C8 C10 C37 CONECT C37 4 N9 H37 H37A H37B CONECT O34 1 C10 CONECT N11 3 C10 C14 C12 CONECT C14 3 C15 N11 C19 CONECT CL36 1 C15 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 CL35 CONECT CL35 1 C19 CONECT C12 4 C7 N11 H12 H12A CONECT H6 1 C6 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HN38 1 N38 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H27 1 C27 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 END HET FSS 60 HETNAM FSS 3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phe HETNAM 2 FSS nyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin HETNAM 3 FSS -2(1H)-one FORMUL FSS C24 H26 Cl2 N6 O2 RESIDUE FST 35 CONECT C1 4 S2 H1 H1A H1B CONECT S2 3 C1 O3 C4 CONECT O3 1 S2 CONECT C4 3 S2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT O10 2 C7 P11 CONECT P11 4 O10 S12 O13 O16 CONECT S12 1 P11 CONECT O13 2 P11 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT O16 2 P11 C17 CONECT C17 4 O16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1B 1 C1 END HET FST 35 HETSYN FST Fensulfothion HETNAM FST O,O-diethyl O-{4-[(R)-methylsulfinyl]phenyl} phosphorot HETNAM 2 FST hioate FORMUL FST C11 H17 O4 P1 S2 RESIDUE FSV 29 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 C18 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 C15 CONECT C05 3 C04 C06 H3 CONECT C06 3 C05 C07 H4 CONECT C07 3 C06 C08 C14 CONECT C08 3 C07 C09 H5 CONECT C09 3 C08 C10 H6 CONECT C10 3 C09 O11 C12 CONECT O11 2 C10 H7 CONECT C12 3 C10 F13 C14 CONECT F13 1 C12 CONECT C14 3 C07 C12 H8 CONECT C15 3 C04 C16 H9 CONECT C16 3 C15 O17 C18 CONECT O17 2 C16 H10 CONECT C18 3 C02 C16 H11 CONECT H1 1 O01 CONECT H2 1 C03 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 C08 CONECT H6 1 C09 CONECT H7 1 O11 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 O17 CONECT H11 1 C18 END HET FSV 29 HETSYN FSV fluoro-resveratrol HETNAM FSV 5-[(E)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3- HETNAM 2 FSV diol FORMUL FSV C14 H11 F1 O3 RESIDUE FSX 10 CONECT FE1 4 FE3 S2 S3 O12 CONECT FE2 3 O1 O24 O12 CONECT FE4 4 FE3 S3 S4 O24 CONECT O1 1 FE2 CONECT S2 2 FE1 FE3 CONECT S3 3 FE1 FE3 FE4 CONECT S4 2 FE3 FE4 CONECT O24 2 FE2 FE4 CONECT O12 2 FE1 FE2 END HET FSX 10 HETSYN FSX FE4-S3-O3 CLUSTER HETNAM FSX BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)-TRIS HETNAM 2 FSX (CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II) FORMUL FSX Fe4 O3 S3 RESIDUE FT0 26 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C4 O15 H14 CONECT O15 1 C14 CONECT O16 2 C2 HO16 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO16 1 O16 END HET FT0 26 HETNAM FT0 3-hydroxy-4-phenoxybenzaldehyde FORMUL FT0 C13 H10 O3 RESIDUE FT1 26 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 CL9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C4 O15 H14 CONECT O15 1 C14 CONECT CL1 1 C11 CONECT CL9 1 C9 CONECT O18 2 C2 HO18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO18 1 O18 END HET FT1 26 HETNAM FT1 4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde FORMUL FT1 C13 H8 Cl2 O3 RESIDUE FT2 27 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 CL17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C4 CL15 H14 H14A CONECT CL15 1 C14 CONECT CL16 1 C11 CONECT CL17 1 C9 CONECT O18 2 C2 HO18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO18 1 O18 END HET FT2 27 HETNAM FT2 5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol FORMUL FT2 C13 H9 Cl3 O2 RESIDUE FT3 28 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 CL17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C4 O15 H14 H14A CONECT O15 2 C14 HO15 CONECT CL16 1 C11 CONECT CL17 1 C9 CONECT O18 2 C2 HO18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO15 1 O15 CONECT HO18 1 O18 END HET FT3 28 HETNAM FT3 2-(2,4-dichlorophenoxy)-5-(hydroxymethyl)phenol FORMUL FT3 C13 H10 Cl2 O3 RESIDUE FT6 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 FAP CZ3 CONECT FAP 1 CH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CD2 CZ3 HE3 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET FT6 27 HETSYN FT6 (S)-2-AMINO-3-(6-FLUORO-1H-INDOL-3-YL)PROPANOIC ACID HETNAM FT6 6-FLUORO-L-TRYPTOPHAN FORMUL FT6 C11 H11 F1 N2 O2 RESIDUE FTA 36 CONECT N8 3 C24 C7 H8 CONECT C24 3 N8 C26 C27 CONECT C26 3 C24 C28 H26 CONECT C28 3 C26 C30 H28 CONECT C30 3 C28 C29 H30 CONECT C29 3 C30 C27 H29 CONECT C27 3 C24 C29 H27 CONECT C7 3 N8 C6 C5 CONECT C6 3 C7 C4 H6 CONECT C4 3 C6 C2 H4 CONECT C5 3 C7 C3 H5 CONECT C3 3 C5 C2 H3 CONECT C2 3 C4 C3 N1 CONECT N1 3 C2 C17 H1 CONECT C17 3 N1 C14 H17 CONECT C14 3 C17 C18 C13 CONECT C18 2 C14 N21 CONECT N21 1 C18 CONECT C13 3 C14 N15 N16 CONECT N15 2 C13 N19 CONECT N19 3 N15 N20 H19 CONECT N20 2 N19 N16 CONECT N16 2 C13 N20 CONECT H8 1 N8 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H1 1 N1 CONECT H17 1 C17 CONECT H19 1 N19 END HET FTA 36 HETNAM FTA 3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-ACRY HETNAM 2 FTA LONITRILE FORMUL FTA C16 H13 N7 RESIDUE FTB 60 CONECT O33 1 C32 CONECT C32 3 O33 C34 N31 CONECT C34 4 C32 H341 H342 H343 CONECT N31 3 C32 C28 H31 CONECT C28 3 N31 C29 C27 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C25 H30 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C30 C26 C24 CONECT C24 4 C25 C1 H241 H242 CONECT C1 3 C24 N2 N5 CONECT N2 2 C1 C3 CONECT C3 3 N2 N6 C4 CONECT N6 3 C3 C12 C7 CONECT C12 4 N6 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT C4 3 C3 N5 C9 CONECT N5 3 C1 C4 HN5 CONECT C9 3 C4 O10 N8 CONECT O10 1 C9 CONECT N8 3 C9 C7 C16 CONECT C7 3 N6 N8 O11 CONECT O11 1 C7 CONECT C16 4 N8 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 F CONECT F 1 C22 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H31 1 N31 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN5 1 N5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET FTB 60 HETSYN FTB 1-(2-FLUOROBENZYL)-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-X HETSYN 2 FTB ANTHINE HETNAM FTB N-{4-[1-(2-FLUOROBENZYL)-3-BUTYL-2,6-DIOXO-2,3,6,7-TETR HETNAM 2 FTB AHYDRO-1H-PURIN-8-YLMETHYL]-PHENYL}-ACETAMIDE FORMUL FTB C25 H26 F1 N5 O3 RESIDUE FTC 39 CONECT C1 3 N2 C6 N8 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 CL7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C4 CONECT N8 3 C1 C9 HN8 CONECT C9 3 N8 S9 N10 CONECT S9 1 C9 CONECT N10 3 C9 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 N14 C18 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O17 CONECT C18 3 C13 C17 F18 CONECT O17 2 C17 CA CONECT CA 4 O17 CB HA1 HA2 CONECT CB 4 CA HB1 HB2 HB3 CONECT F18 1 C18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB END HET FTC 39 HETNAM FTC N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PY HETNAM 2 FTC RIDYL]-THIOUREA FORMUL FTC C15 H16 Cl1 F1 N4 O1 S1 RESIDUE FTD 38 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H2 H3 CONECT C5 3 C4 F5 C6 CONECT F5 1 C5 CONECT C6 4 C5 N1 H4 H5 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H6 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' S3' H7 H8 CONECT S3' 2 C2' C4' CONECT C4' 4 O4' S3' C5' H9 CONECT C5' 4 C4' O5' H10 H11 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O3A O2A CONECT O1A 1 PA CONECT O3A 2 PA H12 CONECT O2A 2 PA PB CONECT PB 4 O2A O3B O2B O1B CONECT O3B 1 PB CONECT O2B 2 PB H13 CONECT O1B 2 PB H14 CONECT H1 1 N3 CONECT H2 1 N4 CONECT H3 1 N4 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C1' CONECT H7 1 C2' CONECT H8 1 C2' CONECT H9 1 C4' CONECT H10 1 C5' CONECT H11 1 C5' CONECT H12 1 O3A CONECT H13 1 O2B CONECT H14 1 O1B END HET FTD 38 HETNAM FTD [(2R,5S)-5-(4-amino-5-fluoro-2-oxo-3,6-dihydropyrimidin HETNAM 2 FTD -1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen dipho HETNAM 3 FTD sphate FORMUL FTD C8 H14 F1 N3 O9 P2 S1 RESIDUE FTE 14 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N13 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N13 2 C2 C15 CONECT C15 2 N13 S17 CONECT S17 1 C15 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET FTE 14 HETSYN FTE isothiocyanatobenzene HETNAM FTE phenylisothiocyanate FORMUL FTE C7 H5 N1 S1 RESIDUE FTH 66 CONECT C1 4 N2 HC11 HC1A HC1B CONECT N2 3 C1 C3 C6 CONECT C3 3 N2 N4 HC3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 HC5 CONECT C6 3 N2 C5 C7 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 N9 C19 HC8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C13 HC12 CONECT C13 3 C12 C14 HC13 CONECT C14 3 C13 C15 C17 CONECT C15 2 C14 N16 CONECT N16 1 C15 CONECT C17 3 C14 C18 HC17 CONECT C18 3 C11 C17 HC18 CONECT C19 3 C8 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C26 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C37 CONECT C25 3 C24 C26 C27 CONECT C26 4 N21 C25 H261 H262 CONECT C27 3 C25 C28 C36 CONECT C28 3 C27 C29 HC28 CONECT C29 3 C28 C30 HC29 CONECT C30 3 C29 C31 HC30 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 HC32 CONECT C33 3 C32 C34 HC33 CONECT C34 3 C33 C35 HC34 CONECT C35 3 C34 C36 HC35 CONECT C36 3 C27 C31 C35 CONECT C37 2 C24 N38 CONECT N38 1 C37 CONECT HC11 1 C1 CONECT HC1A 1 C1 CONECT HC1B 1 C1 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HC28 1 C28 CONECT HC29 1 C29 CONECT HC30 1 C30 CONECT HC32 1 C32 CONECT HC33 1 C33 CONECT HC34 1 C34 CONECT HC35 1 C35 END HET FTH 66 HETNAM FTH 1-[2-(4-CYANO-BENZYLAMINO)-3-(3-METHYL-3H-IMIDAZOL-4-YL HETNAM 2 FTH )-PROPIONYL]-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRID HETNAM 3 FTH INE-4-CARBONITRILE FORMUL FTH C31 H28 N6 O1 RESIDUE FTI 58 CONECT C1 4 C2 C28 HC1A HC12 CONECT C2 4 C1 N1 HC2A HC22 CONECT N1 3 C2 C3 C12 CONECT C3 4 N1 C4 HC31 HC32 CONECT C4 3 C3 C5 C28 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 C13 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C5 C9 HC10 CONECT C11 3 C7 C14 HC11 CONECT C12 3 N1 C20 O1 CONECT C13 3 C6 C15 HC13 CONECT C14 3 C11 C15 HC14 CONECT C15 3 C13 C14 HC15 CONECT C16 4 N3 C22 H161 H162 CONECT N2 2 C17 C19 CONECT C17 3 N2 N3 HC17 CONECT N3 3 C16 C17 C18 CONECT C18 3 N3 C19 C20 CONECT C19 3 N2 C18 HC19 CONECT C20 4 C12 C18 H201 H202 CONECT C21 3 C22 C26 HC21 CONECT C22 3 C16 C21 C23 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 C25 HC24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 HC26 CONECT C27 2 C25 N4 CONECT N4 1 C27 CONECT C28 3 C1 C4 C29 CONECT O1 1 C12 CONECT C29 2 C28 N5 CONECT N5 1 C29 CONECT HC1A 1 C1 CONECT HC12 1 C1 CONECT HC2A 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC10 1 C10 CONECT HC11 1 C11 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT HC15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HC17 1 C17 CONECT HC19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HC21 1 C21 CONECT HC23 1 C23 CONECT HC24 1 C24 CONECT HC26 1 C26 END HET FTI 58 HETNAM FTI 1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NA HETNAM 2 FTI PHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRIL HETNAM 3 FTI E FORMUL FTI C29 H23 N5 O1 RESIDUE FTK 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H6 H7 CONECT C9 3 C8 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 C11 H8 H9 CONECT C11 3 C10 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 F1 F2 F3 CONECT F1 1 C12 CONECT F2 1 C12 CONECT F3 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C10 END HET FTK 27 HETNAM FTK 6,6,6-trifluoro-1-phenylhexane-1,3,5-trione FORMUL FTK C12 H9 F3 O3 RESIDUE FTL 58 CONECT C8 4 N2 C11 HC81 HC82 CONECT N2 3 C8 C40 C18 CONECT C40 3 N2 C43 C47 CONECT C43 3 C40 C44 HC43 CONECT C44 3 C43 C45 HC44 CONECT C45 3 C44 C46 C65 CONECT C46 3 C45 C47 C51 CONECT C47 3 C40 C46 HC47 CONECT C51 3 C46 C52 C56 CONECT C52 3 C51 C53 C2 CONECT C53 3 C52 C54 C7 CONECT C54 3 C53 C55 HC54 CONECT C55 3 C54 C56 HC55 CONECT C56 3 C51 C55 HC56 CONECT C65 2 C45 N1 CONECT C7 3 C53 C3 HC7 CONECT N1 1 C65 CONECT C2 3 C52 C4 HC2 CONECT C3 3 C7 C4 HC3 CONECT C4 3 C2 C3 HC4 CONECT N3 2 C10 C5 CONECT C10 3 N3 C12 HC10 CONECT C12 3 C10 N4 C18 CONECT N4 3 C12 C5 C15 CONECT C5 3 N3 N4 HC5 CONECT C15 4 N4 H151 H152 H153 CONECT C16 3 C11 C6 HC16 CONECT C11 3 C8 C16 C13 CONECT C13 3 C11 C14 HC13 CONECT C14 3 C13 C17 C9 CONECT C17 3 C14 C6 HC17 CONECT C6 3 C16 C17 HC6 CONECT C9 2 C14 N5 CONECT N5 1 C9 CONECT C18 4 N2 C12 H181 H182 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC43 1 C43 CONECT HC44 1 C44 CONECT HC47 1 C47 CONECT HC54 1 C54 CONECT HC55 1 C55 CONECT HC56 1 C56 CONECT HC7 1 C7 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC10 1 C10 CONECT HC5 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HC16 1 C16 CONECT HC13 1 C13 CONECT HC17 1 C17 CONECT HC6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 END HET FTL 58 HETNAM FTL 4-[(3-CYANO-BENZYL)-(3-METHYL-3H-IMIDAZOL-4-YLMETHYL)-A HETNAM 2 FTL MINO]-2-NAPHTHALEN-1-YL-BENZONITRILE FORMUL FTL C30 H23 N5 RESIDUE FTM 9 CONECT F 1 C2 CONECT C2 4 F C1 H1 H2 CONECT C1 3 C2 O N CONECT O 1 C1 CONECT N 3 C1 H3 H4 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 N CONECT H4 1 N END HET FTM 9 HETNAM FTM 2-fluoroacetamide FORMUL FTM C2 H4 F1 N1 O1 RESIDUE FTN 39 CONECT N 3 C8 C9 HN CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT O1 1 C8 CONECT C2 3 C1 C3 C7 CONECT F2 1 C1 CONECT O2 2 C11 C15 CONECT C3 3 C2 C4 C8 CONECT F3 1 C1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N O1 C3 CONECT C9 3 N C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 O2 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 O2 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET FTN 39 HETSYN FTN N-(3-Isopropoxy-phenyl)-2-trifluoromethylbenzamide HETNAM FTN N-[3-(1-methylethoxy)phenyl]-2-(trifluoromethyl)benzami HETNAM 2 FTN de FORMUL FTN C17 H16 F3 N1 O2 RESIDUE FTP 38 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A CM2 N3A CONECT CM2 4 C2A F1 F2 F3 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 3 C4A H4A1 H4A2 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A1 CONECT C7A 4 C5A N3 H7A1 H7A2 CONECT N3 3 C7A C2 C4 CONECT C2 3 N3 S1 H21 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 P1 CONECT P1 4 O7 O1 O2 O3 CONECT O1 1 P1 CONECT O2 1 P1 CONECT O3 1 P1 CONECT F1 1 CM2 CONECT F2 1 CM2 CONECT F3 1 CM2 CONECT H4A1 1 N4A CONECT H4A2 1 N4A CONECT H6A1 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H21 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET FTP 38 HETSYN FTP TRIFLUORO-THIAMIN PHOSPHATE HETNAM FTP 3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-ME HETNAM 2 FTP THYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM FORMUL FTP C12 H13 F3 N4 O4 P1 S1 1- RESIDUE FTR 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 F CH2 CONECT F 1 CZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE3 1 CE3 CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET FTR 27 HETNAM FTR FLUOROTRYPTOPHANE FORMUL FTR C11 H11 F1 N2 O2 RESIDUE FTS 38 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C1 C9 CONECT C1 4 C8 N1 H11 H12 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C10 C3 H2 CONECT C10 4 C2 F4 H101 H102 CONECT F4 1 C10 CONECT C3 4 C2 C9 H31 H32 CONECT C9 3 C8 C3 C4 CONECT C4 3 C9 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 S1 CONECT S1 4 C6 O1 O2 N2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N2 3 S1 C11 HN2 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 F1 F2 F3 CONECT F1 1 C13 CONECT F2 1 C13 CONECT F3 1 C13 CONECT H7 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET FTS 38 HETSYN FTS 3(R)-FLUOROMETHYL 7-TRIFLOUROPROPYLSULFONAMIDE 1,2,3,4- HETSYN 2 FTS TETRAHYDROISOQUINOLINE HETNAM FTS (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4 HETNAM 2 FTS -TETRAHYDROISOQUINOLINE-7-SULFONAMIDE FORMUL FTS C13 H16 F4 N2 O2 S1 RESIDUE FTT 45 CONECT C1 3 C2 O2 O1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O2 1 C1 CONECT O3 2 C3 HO3 CONECT O1 2 C1 HO1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HO3 1 O3 CONECT HO1 1 O1 END HET FTT 45 HETSYN FTT 3-HYDROXY-MYRISTIC ACID HETNAM FTT 3-HYDROXY-TETRADECANOIC ACID FORMUL FTT C14 H28 O3 RESIDUE FTY 31 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 C1 CONECT C1 4 CZ F1 F2 P CONECT F1 1 C1 CONECT F2 1 C1 CONECT P 4 C1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO2P 1 O2P CONECT HO3P 1 O3P END HET FTY 31 HETNAM FTY DEOXY-DIFLUOROMETHELENE-PHOSPHOTYROSINE FORMUL FTY C10 H12 F2 N1 O5 P1 RESIDUE FU0 19 CONECT C 3 OXT O2 O1 CONECT C1 4 C2 C1' H1 H1A CONECT OXT 2 C HXT CONECT C2 3 C1 C3 O41 CONECT O2 2 C C1' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O41 H5 CONECT C1' 4 C1 O2 H1' H1'A CONECT O41 2 C2 C5 CONECT O1 1 C CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HXT 1 OXT END HET FU0 19 HETNAM FU0 2-(furan-2-yl)ethyl hydrogen carbonate FORMUL FU0 C7 H8 O4 RESIDUE FU1 13 CONECT O1 2 C4 C5 CONECT C2 4 C3 C4 H2 H2A CONECT C3 4 C2 C5 H3 H3A CONECT C4 4 O1 C2 H4 H4A CONECT C5 4 O1 C3 H5 H5A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 END HET FU1 13 HETNAM FU1 tetrahydrofuran FORMUL FU1 C4 H8 O1 RESIDUE FU2 11 CONECT C1 3 C2 OXT H1 CONECT C2 3 C1 O3 C6 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 H6 CONECT OXT 1 C1 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET FU2 11 HETNAM FU2 FURFURAL FORMUL FU2 C5 H4 O2 RESIDUE FU3 55 CONECT C1 3 C11 C12 H1 CONECT C2 3 C11 C13 H2 CONECT C3 4 C4 C5 H3 H3A CONECT C4 4 C3 C19 H4 H4A CONECT C5 4 C3 C19 H5 H5A CONECT C6 4 C14 N26 H6 H21 CONECT C7 4 C15 N26 H7 H22 CONECT C8 4 C9 C10 H8 H8A CONECT C9 4 C8 C21 H9 H9A CONECT C10 4 C8 O28 H10 H10A CONECT C11 3 C1 C2 CL32 CONECT C12 3 C1 C16 O28 CONECT C13 3 C2 C16 CL33 CONECT C14 3 C6 C15 C17 CONECT C15 3 C7 C14 N23 CONECT C16 3 C12 C13 C17 CONECT C17 3 C14 C16 N24 CONECT C18 3 N22 N23 N24 CONECT C19 4 C4 C5 N25 H19 CONECT C20 3 N25 N26 O27 CONECT C21 4 C9 F29 F30 F31 CONECT N22 3 C18 HN22 HN2A CONECT N23 2 C15 C18 CONECT N24 2 C17 C18 CONECT N25 3 C19 C20 HN25 CONECT N26 3 C6 C7 C20 CONECT O27 1 C20 CONECT O28 2 C10 C12 CONECT F29 1 C21 CONECT F30 1 C21 CONECT F31 1 C21 CONECT CL32 1 C11 CONECT CL33 1 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT HN25 1 N25 CONECT H21 1 C6 CONECT H22 1 C7 END HET FU3 55 HETNAM FU3 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluoro HETNAM 2 FU3 butoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine- HETNAM 3 FU3 6-carboxamide FORMUL FU3 C21 H22 Cl2 F3 N5 O2 RESIDUE FU4 22 CONECT C1 4 C2 O5 H1C1 H1C2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT HA 1 O2 CONECT HB 1 O3 CONECT HC 1 O4 END HET FU4 22 HETNAM FU4 2,6-ANHYDRO-1-DEOXY-D-GALACTITOL FORMUL FU4 C6 H12 O4 RESIDUE FU5 38 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 C7 O8 CONECT C4 3 C1 C9 CL10 CONECT C5 3 C2 C11 H5 CONECT N6 2 C2 C12 CONECT C7 3 C3 C13 H7 CONECT O8 2 C3 C14 CONECT C9 3 C4 C13 H9 CONECT CL10 1 C4 CONECT C11 3 C5 N15 C16 CONECT C12 3 N6 N15 N17 CONECT C13 3 C7 C9 H13 CONECT C14 4 O8 C18 H14 H14A CONECT N15 2 C11 C12 CONECT C16 4 C11 H16 H16A H16B CONECT N17 3 C12 HN17 HN1A CONECT C18 4 C14 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 END HET FU5 38 HETNAM FU5 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpy HETNAM 2 FU5 rimidin-2-amine FORMUL FU5 C15 H15 Cl1 F3 N3 O1 RESIDUE FU7 55 CONECT C1 3 C2 C6 C12 CONECT F1 1 C20 CONECT N1 3 C8 C9 C13 CONECT O1 1 C13 CONECT CL1 1 C6 CONECT C2 3 C1 O2 C3 CONECT F2 1 C20 CONECT N2 2 C10 C11 CONECT O2 2 C2 C14 CONECT CL2 1 C4 CONECT C3 3 C2 C4 H3 CONECT N3 2 C11 C12 CONECT C4 3 CL2 C3 C5 CONECT N4 3 C11 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT N5 3 C13 C19 HN5 CONECT C6 3 C1 CL1 C5 CONECT N6 3 N7 C15 C16 CONECT C7 3 C8 C10 C12 CONECT N7 2 N6 C18 CONECT C8 4 N1 C7 H8 H20 CONECT C9 4 N1 C10 H9 H211 CONECT C10 3 N2 C7 C9 CONECT C11 3 N2 N3 N4 CONECT C12 3 C1 N3 C7 CONECT C13 3 N1 O1 N5 CONECT C14 4 O2 C15 H14 H14A CONECT C15 4 N6 C14 H15 H15A CONECT C16 3 N6 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 N7 C17 H18 CONECT C19 4 N5 C20 H19 H19A CONECT C20 4 F1 F2 C19 C21 CONECT C21 4 C20 H21 H21A H21B CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H20 1 C8 CONECT H211 1 C9 END HET FU7 55 HETNAM FU7 2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]ph HETNAM 2 FU7 enyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4 HETNAM 3 FU7 -d]pyrimidine-6-carboxamide FORMUL FU7 C21 H21 Cl2 F2 N7 O2 RESIDUE FU9 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAT CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAZ CONECT C5 3 C4 C6 CBB CONECT C6 3 N1 C5 H6 CONECT OAA 2 CAU HOAA CONECT OAB 1 CAU CONECT FAC 1 CBF CONECT FAD 1 CBF CONECT FAE 1 CBF CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAV HAG CONECT CAH 3 CAF CAX HAH CONECT CAI 3 CAJ CAW HAI CONECT CAJ 3 CAI CBB HAJ CONECT CAL 3 CAV CAX HAL CONECT CAM 3 CAW CBA HAM CONECT CAN 4 CAO CBE HAN HANA CONECT CAO 4 CAN CBE HAO HAOA CONECT NAQ 2 CAZ CBA CONECT NAS 3 CAV CAZ HNAS CONECT NAT 3 C2 CBE HNAT CONECT CAU 3 OAA OAB CAW CONECT CAV 3 CAG CAL NAS CONECT CAW 3 CAI CAM CAU CONECT CAX 3 CAH CAL CBF CONECT CAZ 3 C4 NAQ NAS CONECT CBA 3 CAM NAQ CBB CONECT CBB 3 C5 CAJ CBA CONECT CBE 4 CAN CAO NAT HBE CONECT CBF 4 FAC FAD FAE CAX CONECT H6 1 C6 CONECT HOAA 1 OAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAS 1 NAS CONECT HNAT 1 NAT CONECT HBE 1 CBE END HET FU9 48 HETSYN FU9 CX-5279 HETNAM FU9 3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amin HETNAM 2 FU9 o}pyrimido[4,5-c]quinoline-8-carboxylic acid FORMUL FU9 C22 H16 F3 N5 O2 RESIDUE FUA 85 CONECT C1 4 C2 C10 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O6 H3 CONECT C4 4 C3 C5 C18 H4 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 C20 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 O1 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C8 C13 C15 C21 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O2 H16 CONECT C17 3 C13 C16 C22 CONECT C18 4 C4 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C8 H201 H202 H203 CONECT C21 4 C14 H211 H212 H213 CONECT C22 3 C17 C23 C29 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 C26 H281 H282 H283 CONECT C29 3 C22 O4 O5 CONECT C31 3 C32 O2 O3 CONECT C32 4 C31 H321 H322 H323 CONECT O1 2 C11 HO1 CONECT O2 2 C16 C31 CONECT O3 1 C31 CONECT O4 1 C29 CONECT O5 2 C29 HO5 CONECT O6 2 C3 HO6 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET FUA 85 HETNAM FUA FUSIDIC ACID FORMUL FUA C31 H48 O6 RESIDUE FUB 20 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' O1' H1' CONECT O1' 2 C1' HO1' CONECT HO5' 1 O5' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HO1' 1 O1' END HET FUB 20 HETNAM FUB beta-L-arabinofuranose FORMUL FUB C5 H10 O5 RESIDUE FUC 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET FUC 23 HETNAM FUC ALPHA-L-FUCOSE FORMUL FUC C6 H12 O5 RESIDUE FUD 24 CONECT C1 4 C2 O1 H11 H12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET FUD 24 HETNAM FUD D-fructose FORMUL FUD C6 H12 O6 RESIDUE FUF 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT O1 2 C1 HA CONECT F2 1 C2 CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT HA 1 O1 CONECT HB 1 O3 CONECT HC 1 O4 END HET FUF 22 HETSYN FUF 2,6-DIDEOXY-2-FLUORO-BETA-L-LYXO-HEXOPYRANOSE HETNAM FUF 2-DEOXY-2-FLUORO-BETA-L-FUCOPYRANOSE FORMUL FUF C6 H11 F1 O4 RESIDUE FUG 69 CONECT C5 4 C4 C6 H51 H52 CONECT C4 4 C5 C3 O41 H4 CONECT C3 4 C4 C2 O31 H3 CONECT C2 4 C3 C1 C21 H2 CONECT C1 4 C2 C6 O11 C11 CONECT C6 4 C5 C1 H61 H62 CONECT O11 2 C1 HOB CONECT C11 4 C1 H111 H112 H113 CONECT C21 4 C2 C22 C2A O2A CONECT C22 4 C21 C23 O2A H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C2B C2C CONECT C2A 4 C21 H2A1 H2A2 H2A3 CONECT O2A 2 C21 C22 CONECT C2B 4 C25 H2B1 H2B2 H2B3 CONECT C2C 4 C25 H2C1 H2C2 H2C3 CONECT O31 2 C3 C31 CONECT C31 4 O31 H311 H312 H313 CONECT O41 2 C4 C41 CONECT C41 3 O41 O4A C42 CONECT O4A 1 C41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C4A H49 CONECT C4A 3 C49 O4B O4C CONECT O4B 2 C4A HOB4 CONECT O4C 1 C4A CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOB 1 O11 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2B3 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2C3 1 C2C CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT HOB4 1 O4B END HET FUG 69 HETNAM FUG FUMAGILLIN FORMUL FUG C26 H36 O7 RESIDUE FUL 23 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O5 2 C1 C5 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 END HET FUL 23 HETSYN FUL 6-DEOXY-BETA-L-GALACTOSE HETNAM FUL BETA-L-FUCOSE FORMUL FUL C6 H12 O5 RESIDUE FUM 12 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO8 1 O8 END HET FUM 12 HETNAM FUM FUMARIC ACID FORMUL FUM C4 H4 O4 RESIDUE FUN 32 CONECT N1 3 S1 HN11 HN12 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 C2 C11 CONECT C2 3 C1 CL1 C3 CONECT CL1 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N2 C10 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 H51 H52 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O3 H9 CONECT O3 2 C6 C9 CONECT C10 3 C4 C11 C12 CONECT C11 3 C1 C10 H11 CONECT C12 3 C10 O4 O5 CONECT O4 2 C12 HO4 CONECT O5 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HO4 1 O4 END HET FUN 32 HETSYN FUN Furosemide HETNAM FUN 5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZ HETNAM 2 FUN OIC ACID FORMUL FUN C12 H11 Cl1 N2 O5 S1 RESIDUE FUP 37 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' F3' C2' H3' CONECT F3' 1 C3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET FUP 37 HETSYN FUP FUDP HETNAM FUP 2',3'-DIDEOXY-3'-FLUORO-URIDIDINE-5'-DIPHOSPHATE FORMUL FUP C9 H13 F1 N2 O10 P2 RESIDUE FUR 21 CONECT O3 1 N1 CONECT N1 3 O3 O2 C1 CONECT O2 1 N1 CONECT C1 3 N1 O1 C2 CONECT O1 2 C1 C4 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 O1 C3 C5 CONECT C5 3 C4 N2 H5 CONECT N2 2 C5 N3 CONECT N3 3 N2 C8 C6 CONECT C8 3 N3 O5 O4 CONECT O5 1 C8 CONECT C6 3 N3 C7 H6 CONECT C7 3 C6 O4 H7 CONECT O4 2 C8 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET FUR 21 HETNAM FUR Furazolidone FORMUL FUR C8 H5 N3 O5 RESIDUE FUU 40 CONECT CAI 3 CAD CAY H1 CONECT CAD 3 CAI CAF H2 CONECT CAF 3 CAD OAR H3 CONECT OAR 2 CAF CAY CONECT CAY 3 CAI OAR CAZ CONECT CAZ 3 CAY OAS NAN CONECT OAS 2 CAZ CAX CONECT NAN 2 CAZ NAM CONECT NAM 2 NAN CAX CONECT CAX 3 OAS NAM NAP CONECT NAP 3 CAX CAU H4 CONECT CAU 3 NAP OAB NAO CONECT OAB 1 CAU CONECT NAO 3 CAU CAK H5 CONECT CAK 4 NAO CAV H6 H7 CONECT CAV 3 CAK CAJ CAG CONECT CAJ 3 CAV CAW H8 CONECT CAG 3 CAV CAE H9 CONECT CAE 3 CAG CAH H10 CONECT CAH 3 CAE CAW H11 CONECT CAW 3 CAJ CAH OAQ CONECT OAQ 2 CAW CAL CONECT CAL 4 OAQ CAT H12 H13 CONECT CAT 3 CAL OAC OAA CONECT OAC 1 CAT CONECT OAA 2 CAT H14 CONECT H1 1 CAI CONECT H2 1 CAD CONECT H3 1 CAF CONECT H4 1 NAP CONECT H5 1 NAO CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAJ CONECT H9 1 CAG CONECT H10 1 CAE CONECT H11 1 CAH CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 OAA END HET FUU 40 HETNAM FUU 2-(3-((3-(5-(furan-2-yl)-1,3,4-oxadiazol-2-yl)ureido)me HETNAM 2 FUU thyl)phenoxy)acetic acid FORMUL FUU C16 H14 N4 O6 RESIDUE FUX 15 CONECT C1 3 C2 OXT H1 CONECT C2 3 C1 O3 C6 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 HO8 CONECT OXT 1 C1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO8 1 O8 END HET FUX 15 HETNAM FUX 5-HYDROXYMETHYL-FURFURAL FORMUL FUX C6 H6 O3 RESIDUE FUY 25 CONECT C1 4 N1 C2 O5 H1 CONECT N1 2 C1 N2 CONECT C2 4 C1 O2 C3 H2 CONECT N2 2 N1 N3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 HN3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET FUY 25 HETSYN FUY IMINO-[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYL-OXAN- HETSYN 2 FUY 2-YL]IMINO-AZANIUM HETNAM FUY BETA-L-FUCOSYL-AZIDE FORMUL FUY C6 H12 N3 O4 1+ RESIDUE FUZ 27 CONECT OAA 1 CAM CONECT OAB 2 CAM HOAB CONECT CAC 3 CAD CAH HAC CONECT CAD 3 CAC CAI HAD CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE OAL HAF CONECT CAG 3 CAE CAN HAG CONECT CAH 3 CAC CAO HAH CONECT CAI 3 CAD CAP HAI CONECT CAJ 4 NAK CAN HAJ HAJA CONECT NAK 3 CAJ CAO HNAK CONECT OAL 2 CAF CAN CONECT CAM 3 OAA OAB CAP CONECT CAN 3 CAG CAJ OAL CONECT CAO 3 CAH NAK CAP CONECT CAP 3 CAI CAM CAO CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAK 1 NAK END HET FUZ 27 HETNAM FUZ 2-[(furan-2-ylmethyl)amino]benzoic acid FORMUL FUZ C12 H11 N1 O3 RESIDUE FV0 41 CONECT N11 3 C12 C16 H2 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 HN20 H1 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H2 1 N11 CONECT H1 1 N20 END HET FV0 41 HETNAM FV0 (2R,3S)-3-amino-1-[(2-methylpropyl)amino]-4-phenylbutan HETNAM 2 FV0 -2-ol FORMUL FV0 C14 H24 N2 O1 RESIDUE FV1 20 CONECT O 2 C1 C2 CONECT P 4 C1 O1P O2P O3P CONECT V 4 O1 O2 O3 O2P CONECT C1 4 O P C2 H1 CONECT O1 2 V HO1 CONECT C2 4 O C1 C3 H2 CONECT O2 2 V HO2 CONECT C3 4 C2 H3 H3A H3B CONECT O3 1 V CONECT O1P 1 P CONECT O2P 2 P V CONECT O3P 2 P HO3P CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO3P 1 O3P END HET FV1 20 HETNAM FV1 dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kapp HETNAM 2 FV1 aO}oxovanadium FORMUL FV1 C3 H8 O7 P1 V1 RESIDUE FVA 21 CONECT C 3 O CA OXT CONECT N 3 CA H CN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT O1 1 CN CONECT CN 3 N O1 HN CONECT HN 1 CN CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET FVA 21 HETNAM FVA N-formyl-L-valine FORMUL FVA C6 H11 N1 O3 RESIDUE FVF 76 CONECT C1 3 O1 OA1 N2 CONECT O1 1 C1 CONECT OA1 2 C1 CB1 CONECT CB1 4 OA1 CG1 HB11 HB21 CONECT CG1 3 CB1 CDB CDC CONECT CDB 3 CG1 CEB HD11 CONECT CDC 3 CG1 CEC HD21 CONECT CEB 3 CDB CZ1 HE11 CONECT CEC 3 CDC CZ1 HE21 CONECT CZ1 3 CEB CEC HZ1 CONECT N2 3 C1 CA2 HN2 CONECT C2 3 O2 CA2 N3 CONECT O2 1 C2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT CB2 4 CA2 CG2 HB12 HB22 CONECT CG2 3 CB2 CDL CDM CONECT CDL 3 CG2 CEL HD12 CONECT CDM 3 CG2 CEM HD22 CONECT CEL 3 CDL CZ2 HE12 CONECT CEM 3 CDM CZ2 HE22 CONECT CZ2 3 CEL CEM HZ2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 P3 HA3 CONECT CB3 4 CA3 CGD CGN HB3 CONECT CGD 4 CB3 H113 H123 H133 CONECT CGN 4 CB3 H213 H223 H233 CONECT P3 4 CA3 OPV OPW OPX CONECT OPV 1 P3 CONECT OPW 2 P3 HOP2 CONECT OPX 2 P3 CA4 CONECT CA4 4 OPX C4 CB4 HA4 CONECT C4 3 CA4 O4 O11 CONECT O4 1 C4 CONECT O11 2 C4 HXT4 CONECT CB4 4 CA4 CG4 HB14 HB24 CONECT CG4 3 CB4 CD5 CD6 CONECT CD5 3 CG4 CE5 HD14 CONECT CD6 3 CG4 CE6 HD24 CONECT CE5 3 CD5 CZ4 HE14 CONECT CE6 3 CD6 CZ4 HE24 CONECT CZ4 3 CE5 CE6 HZ4 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HD11 1 CDB CONECT HD21 1 CDC CONECT HE11 1 CEB CONECT HE21 1 CEC CONECT HZ1 1 CZ1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB12 1 CB2 CONECT HB22 1 CB2 CONECT HD12 1 CDL CONECT HD22 1 CDM CONECT HE12 1 CEL CONECT HE22 1 CEM CONECT HZ2 1 CZ2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT H113 1 CGD CONECT H123 1 CGD CONECT H133 1 CGD CONECT H213 1 CGN CONECT H223 1 CGN CONECT H233 1 CGN CONECT HOP2 1 OPW CONECT HA4 1 CA4 CONECT HXT4 1 O11 CONECT HB14 1 CB4 CONECT HB24 1 CB4 CONECT HD14 1 CD5 CONECT HD24 1 CD6 CONECT HE14 1 CE5 CONECT HE24 1 CE6 CONECT HZ4 1 CZ4 END HET FVF 76 HETNAM FVF O-((((N-PHENYL-METHOXY-CARBONYL)-PHENYL ALANYL-CARBONYL HETNAM 2 FVF )AMINO)-ISOBUTYL)HYDROXY PHOSPHINYL)-3-PHENYLACETIC ACI HETNAM 3 FVF D FORMUL FVF C30 H35 N2 O8 P1 RESIDUE FVQ 38 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H61C H62C CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 H71C H72C CONECT C8 2 C7 C9 CONECT C9 2 C8 C10 CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 N12 H13 CONECT N12 2 C13 C11 CONECT C11 3 C10 N12 H11 CONECT H6 1 O6 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 END HET FVQ 38 HETSYN FVQ D-MANNOSE ALPHA1O-PROPYNYL PYRIDINE HETNAM FVQ 3-pyridin-3-ylprop-2-yn-1-yl alpha-D-mannopyranoside FORMUL FVQ C14 H17 N1 O6 RESIDUE FVS 88 CONECT FAE 1 CBM CONECT CBM 4 FAE FAF FAG CBO CONECT FAF 1 CBM CONECT FAG 1 CBM CONECT CBO 4 CBM FAH FAI CBA CONECT FAH 1 CBO CONECT FAI 1 CBO CONECT CBA 4 CBO CAT H1 H2 CONECT CAT 4 CBA CAY H3 H4 CONECT CAY 4 CAT SBI H5 H6 CONECT SBI 3 CAY OAB CAX CONECT OAB 1 SBI CONECT CAX 4 SBI CAS H8 H9 CONECT CAS 4 CAX CAQ H10 H11 CONECT CAQ 4 CAS CAO H12 H13 CONECT CAO 4 CAQ CAM H14 H15 CONECT CAM 4 CAO CAN H16 H17 CONECT CAN 4 CAM CAP H18 H19 CONECT CAP 4 CAN CAR H20 H21 CONECT CAR 4 CAP CAU H22 H23 CONECT CAU 4 CAR CBH H24 H25 CONECT CBH 4 CAU CBN CAW H26 CONECT CBN 4 CBH CBK CBJ H27 CONECT CBK 4 CBN CAZ CBL H28 CONECT CAZ 4 CBK CAV H29 H30 CONECT CAV 4 CAZ CBG H31 H32 CONECT CBG 4 CAV OAD CBL H33 CONECT OAD 2 CBG H34 CONECT CBL 4 CBK CBG CAA CBC CONECT CAA 4 CBL H35 H36 H37 CONECT CBC 4 CBL CBB H38 H39 CONECT CBB 4 CBC CBJ H40 H41 CONECT CBJ 4 CBN CBB CBF H42 CONECT CBF 3 CBJ CAK CBE CONECT CAK 3 CBF CAJ H43 CONECT CAJ 3 CAK CBD H44 CONECT CBD 3 CAJ OAC CAL CONECT OAC 2 CBD H45 CONECT CAL 3 CBD CBE H46 CONECT CBE 3 CBF CAL CAW CONECT CAW 4 CBH CBE H47 H48 CONECT H1 1 CBA CONECT H2 1 CBA CONECT H3 1 CAT CONECT H4 1 CAT CONECT H5 1 CAY CONECT H6 1 CAY CONECT H8 1 CAX CONECT H9 1 CAX CONECT H10 1 CAS CONECT H11 1 CAS CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAO CONECT H15 1 CAO CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 CAP CONECT H21 1 CAP CONECT H22 1 CAR CONECT H23 1 CAR CONECT H24 1 CAU CONECT H25 1 CAU CONECT H26 1 CBH CONECT H27 1 CBN CONECT H28 1 CBK CONECT H29 1 CAZ CONECT H30 1 CAZ CONECT H31 1 CAV CONECT H32 1 CAV CONECT H33 1 CBG CONECT H34 1 OAD CONECT H35 1 CAA CONECT H36 1 CAA CONECT H37 1 CAA CONECT H38 1 CBC CONECT H39 1 CBC CONECT H40 1 CBB CONECT H41 1 CBB CONECT H42 1 CBJ CONECT H43 1 CAK CONECT H44 1 CAJ CONECT H45 1 OAC CONECT H46 1 CAL CONECT H47 1 CAW CONECT H48 1 CAW END HET FVS 88 HETSYN FVS Fulvestrant HETNAM FVS (7beta,9beta,13alpha,17beta)-7-{9-[(R)-(4,4,5,5,5-penta HETNAM 2 FVS fluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17 HETNAM 3 FVS -diol FORMUL FVS C32 H47 F5 O3 S1 RESIDUE FVX 43 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C5 C7 H10 H11 CONECT C7 3 C6 N8 C13 CONECT N8 2 C7 O9 CONECT O9 2 N8 C10 CONECT C10 4 O9 C11 H12 H13 CONECT C11 4 C10 N12 H14 H15 CONECT N12 3 C11 H16 H17 CONECT C13 3 C7 C14 C18 CONECT C14 3 C13 C15 H19 CONECT C15 3 C14 C16 H20 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H21 CONECT C18 3 C13 C17 H22 CONECT C19 4 C16 F20 F21 F22 CONECT F20 1 C19 CONECT F21 1 C19 CONECT F22 1 C19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 N12 CONECT H17 1 N12 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C17 CONECT H22 1 C18 END HET FVX 43 HETSYN FVX 2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl HETSYN 2 FVX idene}amino)oxy]ethanamine HETNAM FVX Fluvoxamine FORMUL FVX C15 H21 F3 N2 O2 RESIDUE FW1 65 CONECT CAA 4 CAB CAH CAQ HAA CONECT CAB 4 CAA CAC CAL HAB CONECT CAC 3 CAB CAD CAN CONECT CAD 3 CAC CAE HAD CONECT CAE 4 CAD CAF CAI CAO CONECT CAF 3 CAE CAG CAK CONECT CAG 4 CAF CAH OAW HAG CONECT CAH 4 CAA CAG OAR HAH CONECT CAI 4 CAE CAJ OAY HAI CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 3 CAF CAJ CAT CONECT CAL 4 CAB CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAC CAM CAP HAN CONECT CAO 4 CAE HAO HAOA HAOB CONECT CAP 4 CAN OAS HAP HAPA CONECT CAQ 4 CAA HAQ HAQA HAQB CONECT OAR 2 CAH HOAR CONECT OAS 2 CAP CAZ CONECT CAT 4 CAK CAU CAV HAT CONECT CAU 4 CAT HAU HAUA HAUB CONECT CAV 4 CAT OAX HAV HAVA CONECT OAW 2 CAG HOAW CONECT OAX 2 CAV CBA CONECT OAY 2 CAI HOAY CONECT CAZ 4 OAS HAZ HAZA HAZB CONECT CBA 3 OAX CBB OBC CONECT CBB 4 CBA HBB HBBA HBBB CONECT OBC 1 CBA CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAOB 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HOAR 1 OAR CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAUB 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HOAW 1 OAW CONECT HOAY 1 OAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB END HET FW1 65 HETSYN FW1 (2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-1,4,5-trihydroxy- HETSYN 2 FW1 9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a HETSYN 3 FW1 -decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl aceta HETSYN 4 FW1 te HETNAM FW1 Fusicoccin A aglycone FORMUL FW1 C23 H36 O6 RESIDUE FWD 23 CONECT N1 3 C2 C6 C7 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 F5 C6 CONECT F5 1 C5 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 H81 H82 CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 H92O CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H81 1 N8 CONECT H82 1 N8 CONECT H92O 1 O92 END HET FWD 23 HETSYN FWD FLUORO-WILLARDIINE HETNAM FWD 2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN- HETNAM 2 FWD 1-YL)-PROPIONIC ACID FORMUL FWD C7 H8 F1 N3 O4 RESIDUE FWF 68 CONECT O3 1 S2 CONECT S2 4 O3 O4 C20 N1 CONECT O4 1 S2 CONECT C20 4 S2 C23 C24 H1 CONECT N1 3 S2 C15 H2 CONECT C15 4 N1 C14 H3 H4 CONECT C14 4 C15 C16 C1 H5 CONECT C16 4 C14 H6 H7 H8 CONECT C1 3 C14 C6 C2 CONECT C6 3 C1 C5 H9 CONECT C5 3 C6 C4 H10 CONECT C4 3 C5 C3 C10 CONECT C3 3 C4 C2 H11 CONECT C2 3 C1 C3 H12 CONECT C10 3 C4 C9 C11 CONECT C9 3 C10 C8 H13 CONECT C8 3 C9 C7 H14 CONECT C11 3 C10 C12 H15 CONECT C12 3 C11 C7 H16 CONECT C7 3 C8 C12 C13 CONECT C13 4 C7 C17 C18 H17 CONECT C17 4 C13 H18 H19 H20 CONECT C18 4 C13 N2 H21 H22 CONECT N2 3 C18 S1 H23 CONECT S1 4 N2 O1 O2 C19 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C19 4 S1 C21 C22 H24 CONECT C21 4 C19 H25 H26 H27 CONECT C22 4 C19 H28 H29 H30 CONECT C23 4 C20 H31 H32 H33 CONECT C24 4 C20 H34 H35 H36 CONECT H1 1 C20 CONECT H2 1 N1 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C14 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C3 CONECT H12 1 C2 CONECT H13 1 C9 CONECT H14 1 C8 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 N2 CONECT H24 1 C19 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C21 CONECT H28 1 C22 CONECT H29 1 C22 CONECT H30 1 C22 CONECT H31 1 C23 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H34 1 C24 CONECT H35 1 C24 CONECT H36 1 C24 END HET FWF 68 HETNAM FWF N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dipropan HETNAM 2 FWF e-2-sulfonamide FORMUL FWF C24 H36 N2 O4 S2 RESIDUE FX1 22 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET FX1 22 HETNAM FX1 beta-D-threo-hexo-2,4-diulo-2,5-furanose FORMUL FX1 C6 H10 O6 RESIDUE FX3 41 CONECT O2 1 C9 CONECT C9 3 O2 C8 O5' CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C1 H7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 C3 CONECT O4 2 C4 H4 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 C10 CONECT C10 4 O3 H101 H102 H103 CONECT C2 3 C1 C3 H2 CONECT O5' 2 C9 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' OXT H1' CONECT OXT 2 C1' HOT CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 O4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT HOT 1 OXT END HET FX3 41 HETNAM FX3 5-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-al HETNAM 2 FX3 pha-L-ribofuranose FORMUL FX3 C15 H18 O8 RESIDUE FX4 38 CONECT O1 1 C2 CONECT C2 3 O1 O3 C4 CONECT O3 2 C2 HO3 CONECT C4 4 C2 N5 H4 H4A CONECT N5 3 C4 C6 C9 CONECT C6 3 N5 O10 S7 CONECT O10 1 C6 CONECT S7 2 C6 C8 CONECT C9 3 N5 O11 C8 CONECT O11 1 C9 CONECT C8 3 S7 C9 C12 CONECT C12 3 C8 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O24 C17 CONECT O24 2 C16 C25 CONECT C25 4 O24 H25 H25A H25B CONECT C18 3 C13 C17 H18 CONECT C17 3 C16 C18 O19 CONECT O19 2 C17 C20 CONECT C20 4 O19 C21 H20 H20A CONECT C21 3 C20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 HO23 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO23 1 O23 END HET FX4 38 HETSYN FX4 [5-(3-carboxymethoxy-4-methoxybenzylidene)-2,4-dioxothi HETSYN 2 FX4 azolidin-3-yl]acetic acid HETNAM FX4 [(5Z)-5-{[3-(carboxymethoxy)-4-methoxyphenyl]methyliden HETNAM 2 FX4 e}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid FORMUL FX4 C15 H13 N1 O8 S1 RESIDUE FXA 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S7 CONECT C10 3 C11 N9 O12 CONECT C11 3 C10 C13 C17 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N18 CONECT C16 3 C15 C17 H16 CONECT N18 3 C15 C19 C21 CONECT C19 3 N18 C20 O22 CONECT C20 3 C19 C23 H20 CONECT C21 3 N18 C24 H21 CONECT C24 3 C21 C23 H24 CONECT C27 3 C26 C28 H27 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S7 4 C3 N8 O32 O33 CONECT N8 3 S7 C25 HN8 CONECT N9 3 C10 C4 HN9 CONECT O12 1 C10 CONECT C17 3 C11 C16 H17 CONECT O22 1 C19 CONECT C23 3 C20 C24 H23 CONECT C25 3 N8 C26 N30 CONECT C26 3 C27 C25 H26 CONECT C28 3 C27 C29 CL31 CONECT C29 3 C28 N30 H29 CONECT N30 2 C25 C29 CONECT CL31 1 C28 CONECT O32 1 S7 CONECT O33 1 S7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HN9 1 N9 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H29 1 C29 END HET FXA 50 HETSYN FXA N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxop HETSYN 2 FXA yridin-1(2H)-yl)benzamide HETNAM FXA N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-( HETNAM 2 FXA 2-OXO-1(2H)-PYRIDINYL)BENZAMIDE FORMUL FXA C23 H17 Cl1 N4 O4 S1 RESIDUE FXE 42 CONECT CAA 4 OAB HAA1 HAA2 HAA3 CONECT OAB 2 CAA CAE CONECT CAE 3 OAB CAF CAD CONECT CAF 3 CAE CAP CAG CONECT CAD 3 CAE CAN HAD CONECT CAN 3 CAD CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAF CAO NAQ CONECT NAQ 3 CAP CAV NAR CONECT CAV 4 NAQ HAV1 HAV2 HAV3 CONECT NAR 2 NAQ CAG CONECT CAG 3 CAF NAR NAH CONECT NAH 3 CAG CAI HAH CONECT CAI 3 NAH OAC NAJ CONECT OAC 1 CAI CONECT NAJ 3 CAI CAK HAJ CONECT CAK 3 NAJ CAL CAS CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAU HAM CONECT CAU 3 CAM CAT HAU CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAK CAT OAW CONECT OAW 2 CAS CAX CONECT CAX 4 OAW HAX1 HAX2 HAX3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD 1 CAD CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAV3 1 CAV CONECT HAH 1 NAH CONECT HAJ 1 NAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX END HET FXE 42 HETNAM FXE 1-(4-methoxy-1-methyl-indazol-3-yl)-3-(2-methoxyphenyl) HETNAM 2 FXE urea FORMUL FXE C17 H18 N4 O3 RESIDUE FXG 60 CONECT O18 1 C16 CONECT C16 3 O18 C15 N17 CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 N10 H11 H11A CONECT N10 3 C11 C6 HN10 CONECT C6 3 N10 C1 N5 CONECT C1 3 C6 C2 N7 CONECT C2 3 C1 N9 N3 CONECT N9 3 C2 C8 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C1 C8 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 H4 CONECT N5 2 C6 C4 CONECT N17 3 C16 C19 HN17 CONECT C19 3 N17 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H24 CONECT C25 3 C23 O27 N26 CONECT O27 1 C25 CONECT N26 3 C25 C28 HN26 CONECT C28 4 N26 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30A H30B CONECT C31 4 C30 H31B H31A H31C CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN10 1 N10 CONECT H8 1 C8 CONECT H4 1 C4 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN26 1 N26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30A 1 C30 CONECT H31B 1 C31 CONECT H31A 1 C31 CONECT HN9 1 N9 CONECT H30B 1 C30 CONECT H31C 1 C31 END HET FXG 60 HETNAM FXG N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzam HETNAM 2 FXG ide FORMUL FXG C22 H29 N7 O2 RESIDUE FXI 67 CONECT N1 3 C1 C15 HN1 CONECT C1 3 N1 O1 C10 CONECT O1 1 C1 CONECT C2 3 C3 C7 N3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C11 C26 H81 H82 CONECT C9 4 C10 C27 H91 H92 CONECT C10 4 C1 C9 N2 C27 CONECT N2 3 C10 C11 C12 CONECT C11 4 C8 N2 H111 H112 CONECT C12 3 N2 O2 N3 CONECT O2 1 C12 CONECT N3 3 C2 C12 HN3 CONECT CL1 1 C5 CONECT C13 4 C26 H131 H132 H133 CONECT C26 4 C8 C13 H261 H262 CONECT C14 3 C15 C19 H14 CONECT C15 3 N1 C14 C16 CONECT C16 3 C15 C17 F1 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C14 C18 H19 CONECT F1 1 C16 CONECT C20 3 C21 C24 H20 CONECT C21 3 C18 C20 C22 CONECT C22 3 C21 C25 S1 CONECT C25 3 C22 C23 H25 CONECT C23 3 C25 C24 H23 CONECT C24 3 C20 C23 H24 CONECT S1 4 C22 O4 O3 C29 CONECT C27 4 C9 C10 H271 H272 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C29 4 S1 H291 H292 H293 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN3 1 N3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET FXI 67 HETNAM FXI 1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fl HETNAM 2 FXI uoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarbo HETNAM 3 FXI xamide FORMUL FXI C28 H29 Cl1 F1 N3 O4 S1 RESIDUE FXM 67 CONECT C31 4 C30 H311 H312 H313 CONECT C30 4 C31 C32 C33 C27 CONECT C32 4 C30 H321 H322 H323 CONECT C33 4 C30 H331 H332 H333 CONECT C27 3 C30 O29 O28 CONECT O29 1 C27 CONECT O28 2 C27 C26 CONECT C26 4 O28 O9 H261 H262 CONECT O9 2 C26 C8 CONECT C8 3 O9 O10 C2 CONECT O10 1 C8 CONECT C2 3 C8 N3 C1 CONECT N3 3 C2 C4 C11 CONECT C1 3 C2 C16 C6 CONECT C16 4 C1 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 3 O17 O20 N19 CONECT O20 1 C18 CONECT N19 3 C18 H191 H192 CONECT C6 4 C1 S5 H61 H62 CONECT S5 2 C6 C4 CONECT C4 4 N3 S5 C7 H4 CONECT C7 4 C4 C11 N14 H7 CONECT C11 3 N3 C7 O12 CONECT O12 1 C11 CONECT N14 3 C7 C13 H14 CONECT C13 3 N14 O15 C34 CONECT O15 1 C13 CONECT C34 3 C13 C35 C21 CONECT C35 3 C34 C36 H35 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT C21 3 C34 N22 C25 CONECT N22 2 C21 C23 CONECT C25 3 C21 S24 H25 CONECT S24 2 C25 C23 CONECT C23 3 N22 S24 N38 CONECT N38 3 C23 H381 H382 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H14 1 N14 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H25 1 C25 CONECT H381 1 N38 CONECT H382 1 N38 END HET FXM 67 HETSYN FXM FLOMOX HETNAM FXM 2,2-DIMETHYLPROPANOYLOXYMETHYL (6R,7R)-7-[(Z)-2-(2-AMIN HETNAM 2 FXM OTHIAZOL-4-YL)PENT-2-ENYLAMINO]-3-CARBAMOYLOXYMETHYL-8- HETNAM 3 FXM OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE FORMUL FXM C23 H29 N5 O8 S2 RESIDUE FXN 27 CONECT F18 1 C10 CONECT C10 3 F18 C6 C11 CONECT C6 3 C10 C16 H6 CONECT C11 3 C10 C8 H11 CONECT C8 3 C11 C12 H8 CONECT C12 3 C8 N1 C16 CONECT N1 3 C12 C13 HN1 CONECT C16 3 C6 C12 C5 CONECT C5 3 C16 C13 H5 CONECT C13 3 N1 C5 C7 CONECT C7 3 C13 O17 N3 CONECT O17 1 C7 CONECT N3 3 C7 C14 HN3 CONECT C14 4 N3 C9 H141 H142 CONECT C9 4 C14 S19 H91 H92 CONECT S19 2 C9 H19 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H19 1 S19 END HET FXN 27 HETSYN FXN FICA HETNAM FXN 5-FLUORO-1H-INDOLE-2-CARBOXYLIC ACID-(2-MERCAPTO-ETHYL) HETNAM 2 FXN -AMIDE FORMUL FXN C11 H11 F1 N2 O1 S1 RESIDUE FXP 36 CONECT O1 2 C1A H17 CONECT C1A 4 O1 C2A O5A H1A CONECT C2A 4 C1A C3A F2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A O5A H5A H5AA CONECT F2A 1 C2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B O5B H5B H5BA CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HO3A 1 O3A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO4B 1 O4B CONECT H17 1 O1 END HET FXP 36 HETNAM FXP 2-deoxy-2-fluoro-4-O-beta-D-xylopyranosyl-alpha-D-xylop HETNAM 2 FXP yranose FORMUL FXP C10 H17 F1 O8 RESIDUE FXV 60 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 H4 CONECT N1 3 C4 C6 O1 CONECT C6 3 C1 N1 H6 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C10 C12 CONECT C12 3 C7 C11 H12 CONECT C13 3 C8 N14 O33 CONECT N14 3 C13 C15 H14 CONECT C15 4 N14 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 C18 C20 H17 CONECT C18 3 C17 O19 O32 CONECT O19 2 C18 C34 CONECT C20 4 C17 C28 H201 H202 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C20 C23 C27 CONECT C29 3 C24 N30 N31 CONECT N30 3 C29 H301 H302 CONECT N31 3 C29 H311 H312 CONECT O32 1 C18 CONECT O33 1 C13 CONECT C34 4 O19 H341 H342 H343 CONECT O1 1 N1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET FXV 60 HETSYN FXV FXV673 HETNAM FXV METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M-AMIDINO HETNAM 2 FXV BENZYL)-PROPIONATE FORMUL FXV C25 H27 N4 O4 1+ RESIDUE FXY 30 CONECT O10 1 C9 CONECT C9 3 O10 N8 H9 CONECT N8 3 C9 C1 HN8 CONECT C1 4 N8 C25 C2 H1 CONECT C25 4 C1 H251 H252 H253 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT H9 1 C9 CONECT HN8 1 N8 CONECT H1 1 C1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET FXY 30 HETSYN FXY N-1-METHYLHEPTYLFORMAMIDE HETNAM FXY 1-METHYLHEPTYLFORMAMIDE FORMUL FXY C9 H19 N1 O1 RESIDUE FY0 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT O1 2 C3 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 H5 CONECT O3 1 P1 CONECT O4 2 P1 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 C10 H9 CONECT C9 3 C8 O5 O6 CONECT O5 1 C9 CONECT O6 2 C9 H10 CONECT C10 4 C8 C11 H11 H12 CONECT C11 3 C10 N1 O7 CONECT N1 3 C11 C12 H13 CONECT C12 4 N1 H14 H15 H16 CONECT O7 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 O2 CONECT H6 1 O4 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 O6 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 N1 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 END HET FY0 37 HETNAM FY0 (2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]bu HETNAM 2 FY0 tanoic acid FORMUL FY0 C12 H16 N1 O7 P1 RESIDUE FYA 58 CONECT C 4 CA O3P H1 H2A CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1 1 C CONECT H2A 1 C CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET FYA 58 HETNAM FYA ADENOSINE-5'-[PHENYLALANINOL-PHOSPHATE] FORMUL FYA C19 H25 N6 O7 P1 RESIDUE FYI 71 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT O1 2 C3 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 H5 CONECT O3 1 P1 CONECT O4 2 P1 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 C10 H9 CONECT C9 3 C8 O5 N2 CONECT O5 1 C9 CONECT C10 4 C8 C11 H11 H12 CONECT C11 3 C10 N1 O7 CONECT N1 3 C11 C12 H13 CONECT C12 4 N1 H14 H15 H16 CONECT O7 1 C11 CONECT N2 3 C9 C13 H17 CONECT C13 4 N2 C14 C15 H19 CONECT C14 3 C13 O8 N3 CONECT O8 1 C14 CONECT C15 4 C13 C16 C17 H20 CONECT C16 4 C15 C18 H21 H22 CONECT C17 4 C15 H23 H24 H25 CONECT C18 4 C16 H26 H27 H28 CONECT N3 3 C14 C19 H30 CONECT C19 4 N3 C20 C21 H32 CONECT C20 3 C19 O10 N5 CONECT O10 1 C20 CONECT C21 4 C19 C22 H33 H34 CONECT C22 3 C21 O11 N4 CONECT O11 1 C22 CONECT N4 3 C22 H35 H36 CONECT N5 3 C20 H38 H39 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 O2 CONECT H6 1 O4 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 N1 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 N2 CONECT H19 1 C13 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C17 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C18 CONECT H30 1 N3 CONECT H32 1 C19 CONECT H33 1 C21 CONECT H34 1 C21 CONECT H35 1 N4 CONECT H36 1 N4 CONECT H38 1 N5 CONECT H39 1 N5 END HET FYI 71 HETNAM FYI N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl HETNAM 2 FYI ]butanoyl}-L-isoleucyl-L-aspartamide FORMUL FYI C22 H34 N5 O9 P1 RESIDUE FYM 64 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C13 H2 CONECT C3 3 C6 C12 H3 CONECT C4 3 C7 C12 H4 CONECT C5 3 C1 C18 H5 CONECT C6 3 C3 C17 H6 CONECT C7 3 C4 C17 H7 CONECT C8 3 C10 C15 H8 CONECT C9 3 C14 C16 H9 CONECT C10 3 C8 C14 C19 CONECT C11 3 C13 C18 C20 CONECT C12 3 C3 C4 C25 CONECT C13 3 C2 C11 C26 CONECT C14 3 C9 C10 C27 CONECT C15 3 C8 C16 O33 CONECT C16 3 C9 C15 O34 CONECT C17 3 C6 C7 O35 CONECT C18 3 C5 C11 O36 CONECT C19 3 C10 N28 O31 CONECT C20 3 C11 O30 O32 CONECT C21 4 O33 O34 H211 H212 CONECT C22 4 N29 H221 H222 H223 CONECT C23 4 O35 H231 H232 H233 CONECT C24 4 O36 H241 H242 H243 CONECT C25 4 C12 N28 H251 H252 CONECT C26 4 C13 N29 H261 H262 CONECT C27 4 C14 N29 H271 H272 CONECT N28 3 C19 C25 H28 CONECT N29 3 C22 C26 C27 CONECT O30 1 C20 CONECT O31 1 C19 CONECT O32 2 C20 H32 CONECT O33 2 C15 C21 CONECT O34 2 C16 C21 CONECT O35 2 C17 C23 CONECT O36 2 C18 C24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 N28 CONECT H32 1 O32 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET FYM 64 HETNAM FYM 2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3 HETNAM 2 FYM -benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic ac HETNAM 3 FYM id FORMUL FYM C27 H28 N2 O7 RESIDUE FYN 86 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 2 P1 H11 CONECT O12 1 P1 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 2 P2 H21 CONECT O22 1 P2 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CM1 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT CM1 3 S OM2 HM1 CONECT OM2 1 CM1 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H11 1 O11 CONECT H21 1 O21 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HM1 1 CM1 CONECT H32 1 O32 CONECT H33 1 O33 END HET FYN 86 HETNAM FYN S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9 HETNAM 2 FYN -YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]-9, HETNAM 3 FYN 13,15-TRIHYDROXY-10,10-DIMETHYL-13,15-DIOXIDO-4,8-DIOXO HETNAM 4 FYN -12,14,16-TRIOXA-3,7-DIAZA-13,15-DIPHOSPHAHEPTADEC-1-YL HETNAM 5 FYN } THIOFORMATE FORMUL FYN C22 H36 N7 O17 P3 S1 RESIDUE FYO 30 CONECT NAA 1 CAE CONECT OAB 1 CAO CONECT OAC 1 CAP CONECT OAD 1 CAQ CONECT CAE 2 NAA CAR CONECT CAF 3 CAO CAS HAF CONECT CAG 4 CAP CAS HAG HAGA CONECT CAH 3 CAQ CAT HAH CONECT CAI 3 CAR CAT HAI CONECT NAJ 3 NAN CAU HNAJ CONECT NAK 3 CAO CAP HNAK CONECT NAL 3 CAQ CAR HNAL CONECT NAM 2 CAU CAV CONECT NAN 2 NAJ CAV CONECT CAO 3 OAB CAF NAK CONECT CAP 3 OAC CAG NAK CONECT CAQ 3 OAD CAH NAL CONECT CAR 3 CAE CAI NAL CONECT CAS 3 CAF CAG CAU CONECT CAT 3 CAH CAI CAV CONECT CAU 3 NAJ NAM CAS CONECT CAV 3 NAM NAN CAT CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HNAK 1 NAK CONECT HNAL 1 NAL CONECT HNAJ 1 NAJ END HET FYO 30 HETNAM FYO 4-[5-(2,6-dioxo-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2, HETNAM 2 FYO 4-triazol-3-yl]-6-oxo-1,6-dihydropyridine-2-carbonitril HETNAM 3 FYO e FORMUL FYO C13 H8 N6 O3 RESIDUE FYQ 69 CONECT CAN 3 CAP CBG HAN CONECT CAP 3 CAN CBH HAP CONECT CBH 3 CAP CAQ OAZ CONECT CAQ 3 CBH CAO HAQ CONECT CAO 3 CAQ CBG HAO CONECT CBG 3 CAN CAO CAV CONECT OAZ 2 CBH PBL CONECT PBL 4 OAZ OAK OAM OAL CONECT OAK 2 PBL HOAK CONECT OAM 1 PBL CONECT OAL 2 PBL HOAL CONECT CAV 4 CBG CBI HAV HAVA CONECT CBI 4 CAV CBE CAU HBI CONECT CBE 3 CBI OAI NAX CONECT OAI 1 CBE CONECT CAU 4 CBI CBD HAU HAUA CONECT CBD 3 CAU NAW OAH CONECT NAW 3 CBD CAA H30 CONECT CAA 4 NAW HAA HAAA H31 CONECT OAH 1 CBD CONECT NAX 3 CBE CBK HNAX CONECT CBK 4 NAX CBF CAS HBK CONECT CBF 3 CBK OAJ N CONECT OAJ 1 CBF CONECT CAS 4 CBK CAR HAS HASA CONECT CAR 4 CAS CBA HAR HARA CONECT CBA 3 CAR OAE NAB CONECT OAE 1 CBA CONECT NAB 3 CBA HNAB HNAA CONECT N 3 CBF CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O NAD CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HND2 HNDA CONECT NAD 3 C HNAD HNAC CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HBI 1 CBI CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HNAX 1 NAX CONECT HBK 1 CBK CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HND2 1 ND2 CONECT HNDA 1 ND2 CONECT HNAD 1 NAD CONECT HNAC 1 NAD CONECT H30 1 NAW CONECT H31 1 CAA END HET FYQ 69 HETNAM FYQ N~2~-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)ben HETNAM 2 FYQ zyl]butanoyl}-L-glutaminyl-L-aspartamide FORMUL FYQ C21 H31 N6 O10 P1 RESIDUE FYX 27 CONECT CPO 3 CPR CPP HPO CONECT CPR 3 CPO NPS HPR CONECT NPS 2 CPR CPT CONECT CPT 3 NPS CPQ HPT CONECT CPQ 3 CPT CPP HPQ CONECT CPP 3 CPO CPQ CPM CONECT CPM 3 CPP NPJ NPN CONECT NPJ 2 CPM CPK CONECT NPN 3 CPM NPL HPN CONECT NPL 2 NPN CPK CONECT CPK 3 NPJ NPL CPH CONECT CPH 3 CPK CPG CPI CONECT CPG 3 CPH CPD HPG CONECT CPI 3 CPH CPF HPI CONECT CPF 3 CPI NPE HPF CONECT NPE 2 CPF CPD CONECT CPD 3 CPG NPE CPB CONECT CPB 2 CPD NPC CONECT NPC 1 CPB CONECT HPO 1 CPO CONECT HPR 1 CPR CONECT HPT 1 CPT CONECT HPQ 1 CPQ CONECT HPN 1 NPN CONECT HPG 1 CPG CONECT HPI 1 CPI CONECT HPF 1 CPF END HET FYX 27 HETSYN FYX 4-[5-PYRIDIN-4-YL-1H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE-2-CA HETSYN 2 FYX RBONITRILE HETNAM FYX 4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARB HETNAM 2 FYX ONITRILE FORMUL FYX C13 H8 N6 RESIDUE FYZ 49 CONECT O2 2 C2 H2 CONECT C2 4 O2 C3 C1 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 H71C H72C CONECT C8 2 C7 C9 CONECT C9 2 C8 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C13 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H2 1 O2 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 END HET FYZ 49 HETNAM FYZ (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl HETNAM 2 FYZ )prop-2-ynoxy]oxane-3,4,5-triol FORMUL FYZ C21 H22 O6 RESIDUE FZ1 53 CONECT C52 4 O31 H1 H2 H3 CONECT O31 2 C52 C50 CONECT C50 3 O31 C43 C42 CONECT C43 3 C50 C4 H4 CONECT C4 3 C43 C5 H5 CONECT C5 3 C4 C1 N6 CONECT C1 3 C5 C42 H6 CONECT C42 3 C50 C1 H7 CONECT N6 3 C5 C2 C3 CONECT C2 4 N6 C7 H8 H9 CONECT C7 4 C2 N9 H10 H11 CONECT N9 3 C7 C8 C22 CONECT C8 4 N9 C3 H12 H13 CONECT C3 4 N6 C8 H14 H15 CONECT C22 3 N9 N23 C27 CONECT N23 2 C22 C24 CONECT C24 3 N23 C28 N25 CONECT C28 3 C24 C29 N33 CONECT C29 3 C28 C30 H16 CONECT C30 3 C29 C31 H17 CONECT C31 3 C30 C32 H18 CONECT C32 3 C31 N33 H19 CONECT N33 2 C28 C32 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 C37 CONECT C27 3 C22 C26 C34 CONECT C37 3 C26 C36 H20 CONECT C36 3 C37 C35 H21 CONECT C35 3 C36 C34 H22 CONECT C34 3 C27 C35 H23 CONECT H1 1 C52 CONECT H2 1 C52 CONECT H3 1 C52 CONECT H4 1 C43 CONECT H5 1 C4 CONECT H6 1 C1 CONECT H7 1 C42 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C29 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 C32 CONECT H20 1 C37 CONECT H21 1 C36 CONECT H22 1 C35 CONECT H23 1 C34 END HET FZ1 53 HETNAM FZ1 4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(pyridin-2-yl)q HETNAM 2 FZ1 uinazoline FORMUL FZ1 C24 H23 N5 O1 RESIDUE FZ8 41 CONECT N01 2 C02 C24 CONECT C02 3 N01 N03 H1 CONECT N03 2 C02 C04 CONECT C04 3 N03 N05 C20 CONECT N05 3 C04 C06 C19 CONECT C06 4 N05 C07 H2 H3 CONECT C07 4 C06 C08 H4 H5 CONECT C08 4 C07 C09 C18 H6 CONECT C09 3 C08 N10 N17 CONECT N10 3 C09 C11 H7 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C14 H9 CONECT C14 3 C13 C15 H10 CONECT C15 3 C14 C16 H11 CONECT C16 3 C11 C15 N17 CONECT N17 2 C09 C16 CONECT C18 4 C08 C19 H13 H14 CONECT C19 4 N05 C18 H15 H16 CONECT C20 3 C04 C21 C24 CONECT C21 3 C20 N22 H17 CONECT N22 2 C21 N23 CONECT N23 3 N22 C24 H12 CONECT C24 3 N01 C20 N23 CONECT H1 1 C02 CONECT H2 1 C06 CONECT H3 1 C06 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H7 1 N10 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C21 CONECT H12 1 N23 END HET FZ8 41 HETNAM FZ8 4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[ HETNAM 2 FZ8 3,4-d]pyrimidine FORMUL FZ8 C17 H17 N7 RESIDUE FZ9 40 CONECT N01 2 C02 C24 CONECT C02 3 N01 N03 H1 CONECT N03 2 C02 C04 CONECT C04 3 N03 N05 C20 CONECT N05 3 C04 C06 C19 CONECT C06 4 N05 C07 H2 H14 CONECT C07 4 C06 C08 H3 H15 CONECT C08 3 C07 C09 C18 CONECT C09 3 C08 C10 C17 CONECT C10 3 C09 C11 C15 CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C10 C14 N16 CONECT N16 3 C15 C17 H8 CONECT C17 3 C09 N16 H9 CONECT C18 3 C08 C19 H10 CONECT C19 4 N05 C18 H11 H16 CONECT C20 3 C04 C21 C24 CONECT C21 3 C20 N22 H12 CONECT N22 2 C21 N23 CONECT N23 3 N22 C24 H13 CONECT C24 3 N01 C20 N23 CONECT H1 1 C02 CONECT H2 1 C06 CONECT H3 1 C07 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 N16 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C21 CONECT H13 1 N23 CONECT H14 1 C06 CONECT H15 1 C07 CONECT H16 1 C19 END HET FZ9 40 HETNAM FZ9 4-[4-(1H-indol-3-yl)-3,6-dihydropyridin-1(2H)-yl]-1H-py HETNAM 2 FZ9 razolo[3,4-d]pyrimidine FORMUL FZ9 C18 H16 N6 RESIDUE FZN 85 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA C13 HB HBA CONECT C 3 CA O OXT CONECT O 1 C CONECT C4 4 C5 C13 H4 H4A CONECT C5 4 C4 N2 H5 H5A CONECT N2 2 C5 C6 CONECT C6 3 N2 C7 S1 CONECT C7 4 C6 H7 H7A H7B CONECT S1 2 C6 C8 CONECT C8 4 S1 O3 C9 H8 CONECT O3 2 C8 C11 CONECT C11 4 O3 C10 C12 H11 CONECT C10 4 C11 O2 C9 H10 CONECT O2 2 C10 HO2 CONECT C9 4 C8 C10 O1 H9 CONECT O1 2 C9 HO1 CONECT C12 4 C11 O4 H12 H12A CONECT O4 2 C12 P1 CONECT P1 4 O4 O5 O6 O7 CONECT O5 1 P1 CONECT O6 2 P1 HO6 CONECT O7 2 P1 P2 CONECT P2 4 O7 O8 O9 O10 CONECT O8 2 P2 HO8 CONECT O9 1 P2 CONECT O10 2 P2 CZ1 CONECT CZ1 4 O10 CZ2 HZ1 HZ1A CONECT CZ2 4 CZ1 CZ4 OZ3 HZ2 CONECT CZ4 4 CZ2 OZ5 CZ6 HZ4 CONECT OZ5 2 CZ4 HOZ5 CONECT CZ6 4 CZ4 OZ7 CZ8 HZ6 CONECT OZ7 2 CZ6 HOZ7 CONECT CZ8 4 CZ6 OZ3 N9 HZ8 CONECT OZ3 2 CZ2 CZ8 CONECT N9 3 CZ8 C17 CZ9 CONECT C17 3 N9 C14 N13 CONECT C14 3 C17 N10 C15 CONECT N10 2 C14 CZ9 CONECT CZ9 3 N9 N10 HZ9 CONECT N13 2 C17 C16 CONECT C16 3 N13 N12 H16 CONECT N12 2 C16 C15 CONECT C15 3 C14 N12 N11 CONECT N11 3 C15 HN11 HN1A CONECT C13 4 CB C4 H13 H13A CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT HZ1 1 CZ1 CONECT HZ1A 1 CZ1 CONECT HZ2 1 CZ2 CONECT HZ4 1 CZ4 CONECT HOZ5 1 OZ5 CONECT HZ6 1 CZ6 CONECT HOZ7 1 OZ7 CONECT HZ8 1 CZ8 CONECT HZ9 1 CZ9 CONECT H16 1 C16 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HNA 1 N END HET FZN 85 HETNAM FZN (2S)-2-amino-6-{[(1Z)-1-{[(2R,3R,4S,5R)-5-({[(R)-{[(R)- HETNAM 2 FZN {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy HETNAM 3 FZN tetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(h HETNAM 4 FZN ydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofu HETNAM 5 FZN ran-2-yl]sulfanyl}ethylidene]amino}hexanoic acid FORMUL FZN C23 H37 N7 O15 P2 S1 RESIDUE G 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET G 38 HETNAM G GUANOSINE-5'-MONOPHOSPHATE FORMUL G C10 H14 N5 O8 P1 RESIDUE G00 34 CONECT C1 3 O1 C2 C6 CONECT N1 2 C12 HN1 CONECT O1 2 C1 C7 CONECT S1 2 C11 C12 CONECT CL1 1 C6 CONECT C2 3 C1 C3 H2 CONECT N2 3 C12 HN2 HN2A CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 CL1 C5 CONECT C7 4 O1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 S1 C4 H11 H11A CONECT C12 3 N1 S1 N2 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 END HET G00 34 HETNAM G00 4-butoxy-3-chlorobenzyl imidothiocarbamate FORMUL G00 C12 H17 Cl1 N2 O1 S1 RESIDUE G01 26 CONECT CD 3 CG OE1 OE2 CONECT CG 4 CD CB HG2 HG3 CONECT CB 4 CG CA HB2 HB3 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT C6 4 P H6 H6A H6B CONECT P 4 C6 OPA OPB N CONECT OPA 2 P HOPA CONECT OPB 1 P CONECT N 3 CA P H2 CONECT O 1 C CONECT OXT 2 C HXT CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HOPA 1 OPA CONECT H2 1 N CONECT HXT 1 OXT CONECT HE2 1 OE2 END HET G01 26 HETSYN G01 N-PHOSPHONOMETHYL-D-GLUTAMIC ACID HETNAM G01 N-[(R)-hydroxy(methyl)phosphoryl]-D-glutamic acid FORMUL G01 C6 H12 N1 O6 P1 RESIDUE G04 81 CONECT C2 3 C3 C7 O39 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 O41 H30 CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT O39 2 C2 C40 CONECT C40 4 O39 H40 H40A H40B CONECT O41 2 C30 C42 CONECT C42 4 O41 H42 H42A H42B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 END HET G04 81 HETNAM G04 (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl HETNAM 2 G04 [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-me HETNAM 3 G04 thylpropyl)amino}-1-phenylbutan-2-yl]carbamate FORMUL G04 C29 H40 N2 O9 S1 RESIDUE G05 80 CONECT C2 3 O39 C3 C7 CONECT O39 2 C2 C40 CONECT C40 4 O39 H40 H40A H40B CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C41 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 O27 C31 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 O30 H29 H29A CONECT O30 2 C29 C31 CONECT C31 4 C26 O30 C41 H31 CONECT C41 4 C24 C31 H41 H41A CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET G05 80 HETNAM G05 (4aR,6r,7aS)-hexahydro-4aH-cyclopenta[b][1,4]dioxin-6-y HETNAM 2 G05 l [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulf HETNAM 3 G05 onyl](2-methylpropyl)amino}propyl]carbamate FORMUL G05 C29 H40 N2 O8 S1 RESIDUE G07 76 CONECT O22 1 C21 CONECT C21 3 O22 O23 N20 CONECT O23 2 C21 C24 CONECT C24 4 O23 C31 C25 H3 CONECT C31 4 C24 C30 C27 H4 CONECT C30 4 C31 C29 H5 H6 CONECT C29 4 C30 O28 H7 H8 CONECT O28 2 C29 C27 CONECT C27 4 C31 O28 O26 H9 CONECT O26 2 C27 C25 CONECT C25 4 C24 O26 H10 H11 CONECT N20 3 C21 C19 H12 CONECT C19 4 N20 C32 C17 H14 CONECT C32 4 C19 C38 H15 H16 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H17 CONECT C36 3 C37 C35 H18 CONECT C35 3 C36 C34 H19 CONECT C34 3 C35 C33 H20 CONECT C33 3 C38 C34 H21 CONECT C17 4 C19 O18 C16 H22 CONECT O18 2 C17 H23 CONECT C16 4 C17 N11 H24 H25 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H26 H27 CONECT C13 4 C12 C15 C14 H28 CONECT C15 4 C13 H29 H30 H31 CONECT C14 4 C13 H32 H33 H34 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H35 CONECT C3 3 C4 C2 H36 CONECT C6 3 C5 C7 H37 CONECT C7 3 C6 C2 H38 CONECT C2 3 C3 C7 C1 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H39 CONECT H3 1 C24 CONECT H4 1 C31 CONECT H5 1 C30 CONECT H6 1 C30 CONECT H7 1 C29 CONECT H8 1 C29 CONECT H9 1 C27 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 N20 CONECT H14 1 C19 CONECT H15 1 C32 CONECT H16 1 C32 CONECT H17 1 C37 CONECT H18 1 C36 CONECT H19 1 C35 CONECT H20 1 C34 CONECT H21 1 C33 CONECT H22 1 C17 CONECT H23 1 O18 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C12 CONECT H27 1 C12 CONECT H28 1 C13 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C15 CONECT H32 1 C14 CONECT H33 1 C14 CONECT H34 1 C14 CONECT H35 1 C4 CONECT H36 1 C3 CONECT H37 1 C6 CONECT H38 1 C7 CONECT H39 1 O2 END HET G07 76 HETNAM G07 4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan HETNAM 2 G07 -3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-met HETNAM 3 G07 hylpropyl)sulfamoyl}benzoic acid FORMUL G07 C28 H36 N2 O9 S1 RESIDUE G08 77 CONECT O22 1 C21 CONECT C21 3 O22 O23 N20 CONECT O23 2 C21 C24 CONECT C24 4 O23 C31 C25 H1 CONECT C31 4 C24 C30 C27 H2 CONECT C30 4 C31 C29 H3 H4 CONECT C29 4 C30 O28 H5 H6 CONECT O28 2 C29 C27 CONECT C27 4 C31 O28 O26 H7 CONECT O26 2 C27 C25 CONECT C25 4 C24 O26 H8 H9 CONECT N20 3 C21 C19 H10 CONECT C19 4 N20 C32 C17 H11 CONECT C32 4 C19 C38 H12 H13 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H14 CONECT C36 3 C37 C35 H15 CONECT C35 3 C36 C34 H16 CONECT C34 3 C35 C33 H17 CONECT C33 3 C38 C34 H18 CONECT C17 4 C19 O18 C16 H19 CONECT O18 2 C17 H20 CONECT C16 4 C17 N11 H21 H22 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H23 H24 CONECT C13 4 C12 C15 C14 H25 CONECT C15 4 C13 H26 H27 H28 CONECT C14 4 C13 H29 H30 H31 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H32 CONECT C3 3 C4 C2 H33 CONECT C6 3 C5 C7 H34 CONECT C7 3 C6 C2 H35 CONECT C2 3 C3 C7 C1 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 H36 H37 CONECT H1 1 C24 CONECT H2 1 C31 CONECT H3 1 C30 CONECT H4 1 C30 CONECT H5 1 C29 CONECT H6 1 C29 CONECT H7 1 C27 CONECT H8 1 C25 CONECT H9 1 C25 CONECT H10 1 N20 CONECT H11 1 C19 CONECT H12 1 C32 CONECT H13 1 C32 CONECT H14 1 C37 CONECT H15 1 C36 CONECT H16 1 C35 CONECT H17 1 C34 CONECT H18 1 C33 CONECT H19 1 C17 CONECT H20 1 O18 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C14 CONECT H30 1 C14 CONECT H31 1 C14 CONECT H32 1 C4 CONECT H33 1 C3 CONECT H34 1 C6 CONECT H35 1 C7 CONECT H36 1 N1 CONECT H37 1 N1 END HET G08 77 HETNAM G08 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4- HETNAM 2 G08 {[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3- HETNAM 3 G08 hydroxy-1-phenylbutan-2-yl]carbamate FORMUL G08 C28 H37 N3 O8 S1 RESIDUE G0B 124 CONECT C1 4 O18 C2 O7 H1 CONECT O18 2 C1 C22 CONECT C2 4 C1 N8 C3 H2 CONECT N8 3 C2 C9 HN8 CONECT C3 4 C2 O16 C4 H3 CONECT O16 2 C3 HO16 CONECT C4 4 C3 O17 C5 H4 CONECT O17 2 C4 HO17 CONECT C5 4 C4 O7 C6 H5 CONECT O7 2 C1 C5 CONECT C6 4 C5 N12 H6 H6A CONECT C19 4 N25 C24 C20 H19 CONECT N25 3 C19 C26 HN25 CONECT C24 4 C19 C23 O33 H24 CONECT C23 4 C24 O34 C22 H23 CONECT O34 2 C23 C35 CONECT C22 4 O18 C23 C21 H22 CONECT C21 4 C22 N29 C20 H21 CONECT N29 3 C21 C30 HN29 CONECT C20 4 C19 C21 H20 H20A CONECT C35 4 O34 C36 O40 H35 CONECT C36 4 C35 C37 O41 H36 CONECT C37 4 C36 C38 O43 H37 CONECT C38 4 C37 O40 C39 H38 CONECT O40 2 C35 C38 CONECT C39 4 C38 O42 H39 H39A CONECT C47 4 C46 C48 O60 H47 CONECT C46 4 C47 C45 O59 H46 CONECT C45 4 C46 C44 N51 H45 CONECT C44 4 C45 O43 O50 H44 CONECT O43 2 C37 C44 CONECT C48 4 C47 O50 C49 H48 CONECT O50 2 C44 C48 CONECT C49 4 C48 N55 H49 H49A CONECT N12 3 C6 C13 HN12 CONECT O41 2 C36 HO41 CONECT O59 2 C46 HO59 CONECT O60 2 C47 HO60 CONECT O42 2 C39 HO42 CONECT O33 2 C24 HO33 CONECT N55 3 C49 C56 HN55 CONECT N51 3 C45 C52 HN51 CONECT C9 3 N8 N10 N11 CONECT N10 3 C9 HN10 HN1C CONECT N11 3 C9 HN11 HN1B CONECT C13 3 N12 N14 N15 CONECT N14 3 C13 HN14 HN1D CONECT N15 3 C13 HN15 HN1A CONECT C26 3 N25 N27 N28 CONECT N27 3 C26 HN27 HN2B CONECT N28 3 C26 HN28 HN2A CONECT C30 3 N29 N31 N32 CONECT N31 3 C30 HN31 HN3B CONECT N32 3 C30 HN32 HN3A CONECT C52 3 N51 N53 N54 CONECT N53 3 C52 HN53 HN5D CONECT N54 3 C52 HN54 HN5B CONECT C56 3 N55 N57 N58 CONECT N57 3 C56 HN57 HN5C CONECT N58 3 C56 HN58 HN5A CONECT HN58 1 N58 CONECT HN5A 1 N58 CONECT HN55 1 N55 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H44 1 C44 CONECT H37 1 C37 CONECT H36 1 C36 CONECT HO41 1 O41 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT HO42 1 O42 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO33 1 O33 CONECT HN25 1 N25 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT HN29 1 N29 CONECT HN32 1 N32 CONECT HN3A 1 N32 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN12 1 N12 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H4 1 C4 CONECT HO17 1 O17 CONECT H3 1 C3 CONECT HO16 1 O16 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT HN11 1 N11 CONECT HN1B 1 N11 CONECT H45 1 C45 CONECT HN51 1 N51 CONECT HN54 1 N54 CONECT HN5B 1 N54 CONECT H46 1 C46 CONECT HO59 1 O59 CONECT H47 1 C47 CONECT HO60 1 O60 CONECT H22 1 C22 CONECT H19 1 C19 CONECT HN10 1 N10 CONECT HN14 1 N14 CONECT HN27 1 N27 CONECT HN31 1 N31 CONECT HN53 1 N53 CONECT HN57 1 N57 CONECT HN3B 1 N31 CONECT HN2B 1 N27 CONECT HN5C 1 N57 CONECT HN1C 1 N10 CONECT HN5D 1 N53 CONECT HN1D 1 N14 END HET G0B 124 HETNAM G0B (1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2- HETNAM 2 G0B {[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy- HETNAM 3 G0B beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-h HETNAM 4 G0B ydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2, HETNAM 5 G0B 6-dideoxy-beta-L-glucopyranoside FORMUL G0B C29 H64 N18 O13 6+ RESIDUE G0G 70 CONECT O10 1 S8 CONECT S8 4 O10 N28 O41 C26 CONECT N28 3 S8 C7 C23 CONECT C7 4 N28 C12 H71 H72 CONECT C12 3 C7 C13 C14 CONECT C13 3 C12 C29 H13 CONECT C29 3 C13 C31 H29 CONECT C31 3 C29 C30 H31 CONECT C30 3 C31 C14 H30 CONECT C14 3 C12 C30 H14 CONECT C23 4 N28 C21 C24 H23 CONECT C21 4 C23 N22 H211 H212 CONECT N22 3 C21 C25 HN22 CONECT C25 4 N22 C24 H251 H252 CONECT C24 4 C23 C25 N32 H24 CONECT N32 3 C24 S9 C33 CONECT S9 4 N32 O11 C27 O40 CONECT O11 1 S9 CONECT C27 3 S9 C18 C20 CONECT C18 3 C27 C2 H18 CONECT C2 3 C18 C6 H2 CONECT C6 3 C2 C5 H6 CONECT C5 3 C6 C20 H5 CONECT C20 3 C27 C5 H20 CONECT O40 1 S9 CONECT C33 4 N32 C34 H331 H332 CONECT C34 3 C33 C35 C38 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C39 H37 CONECT C39 3 C37 C38 H39 CONECT C38 3 C34 C39 H38 CONECT O41 1 S8 CONECT C26 3 S8 C19 C17 CONECT C19 3 C26 C3 H19 CONECT C3 3 C19 C4 H3 CONECT C4 3 C3 C1 H4 CONECT C1 3 C4 C17 H1 CONECT C17 3 C26 C1 H17 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H13 1 C13 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN22 1 N22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H18 1 C18 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H17 1 C17 END HET G0G 70 HETNAM G0G N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(N-BENZYLBENZENESUL HETNAM 2 G0G FONAMIDE) FORMUL G0G C30 H31 N3 O4 S2 RESIDUE G0S 33 CONECT C1 4 C2 O5 S1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 HC CONECT O3 2 C3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6A H6B CONECT O6 2 C6 H6 CONECT S1 2 C1 C1A CONECT C1A 4 S1 C2A H1A H1B CONECT C3A 3 C2A O3A OXT CONECT C2A 4 C1A C3A H2A H2B CONECT O3A 1 C3A CONECT OXT 2 C3A HXT CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H6 1 O6 CONECT H1A 1 C1A CONECT H1B 1 C1A CONECT H2A 1 C2A CONECT H2B 1 C2A CONECT HXT 1 OXT CONECT HC 1 C3 END HET G0S 33 HETNAM G0S 3-(beta-D-galactopyranosylthio)propanoic acid FORMUL G0S C9 H16 O7 S1 RESIDUE G0T 72 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C11 H3 CONECT C4 3 C2 C14 H4 CONECT C5 3 C8 C15 H5 CONECT C6 3 C9 C13 H6 CONECT C7 3 C10 C13 H7 CONECT C8 3 C5 C16 H8 CONECT C9 3 C6 C18 H9 CONECT C10 3 C7 C18 H10 CONECT C11 3 C3 C14 C19 CONECT C12 3 C15 C17 C20 CONECT C13 3 C6 C7 C25 CONECT C14 3 C4 C11 C26 CONECT C15 3 C5 C12 C27 CONECT C16 3 C8 C17 O7 CONECT C17 3 C12 C16 O6 CONECT C18 3 C9 C10 O8 CONECT C19 3 C11 N1 O3 CONECT C20 3 C12 O1 O4 CONECT C21 3 C29 O2 O5 CONECT C22 4 C23 O6 H11 H12 CONECT C23 4 C22 C30 O7 H13 CONECT C24 4 O8 H14 H15 H16 CONECT C25 4 C13 N1 H17 H18 CONECT C26 4 C14 N2 H19 H20 CONECT C27 4 C15 N2 H21 H22 CONECT C28 4 N2 H23 H24 H25 CONECT C29 4 C21 C30 H26 H27 CONECT C30 4 C23 C29 H28 H29 CONECT N1 3 C19 C25 H30 CONECT N2 3 C26 C27 C28 CONECT O1 2 C20 H32 CONECT O2 2 C21 H33 CONECT O3 1 C19 CONECT O4 1 C20 CONECT O5 1 C21 CONECT O6 2 C17 C22 CONECT O7 2 C16 C23 CONECT O8 2 C18 C24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H28 1 C30 CONECT H29 1 C30 CONECT H30 1 N1 CONECT H32 1 O1 CONECT H33 1 O2 END HET G0T 72 HETNAM G0T (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl HETNAM 2 G0T )methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3 HETNAM 3 G0T -dihydro-1,4-benzodioxine-5-carboxylic acid FORMUL G0T C30 H32 N2 O8 RESIDUE G10 75 CONECT N1 3 C2 H1 H2 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H5 CONECT C7 3 C2 C6 H6 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H7 H8 CONECT C13 4 C12 C14 C15 H9 CONECT C14 4 C13 H10 H11 H12 CONECT C15 4 C13 H13 H14 H15 CONECT C16 4 N11 C17 H16 H17 CONECT C17 4 C16 O18 C19 H18 CONECT O18 2 C17 H19 CONECT C19 4 C17 N20 C32 H20 CONECT N20 3 C19 C21 H21 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H22 CONECT C25 4 C24 O26 H23 H24 CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H25 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H26 H27 CONECT C30 4 C29 C31 F39 F40 CONECT C31 4 C24 C27 C30 H28 CONECT C32 4 C19 C38 H29 H30 CONECT C33 3 C34 C38 H31 CONECT C34 3 C33 C35 H32 CONECT C35 3 C34 C36 H33 CONECT C36 3 C35 C37 H34 CONECT C37 3 C36 C38 H35 CONECT C38 3 C32 C33 C37 CONECT F39 1 C30 CONECT F40 1 C30 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 O18 CONECT H20 1 C19 CONECT H21 1 N20 CONECT H22 1 C24 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C27 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H28 1 C31 CONECT H29 1 C32 CONECT H30 1 C32 CONECT H31 1 C33 CONECT H32 1 C34 CONECT H33 1 C35 CONECT H34 1 C36 CONECT H35 1 C37 END HET G10 75 HETNAM G10 (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl HETNAM 2 G10 [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)a HETNAM 3 G10 mino}-3-hydroxy-1-phenylbutan-2-yl]carbamate FORMUL G10 C27 H35 F2 N3 O7 S1 RESIDUE G11 49 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 C8 C9 CONECT C5 3 C2 C11 H5 CONECT N6 2 C2 C10 CONECT C7 3 C3 C12 C13 CONECT C8 3 C4 C13 H8 CONECT C9 4 C4 H9 H9A H9B CONECT C10 3 N6 C14 H10 CONECT C11 3 C5 C14 H11 CONECT C12 3 C7 N15 O16 CONECT C13 3 C7 C8 H13 CONECT C14 3 C10 C11 C17 CONECT N15 3 C12 C18 HN15 CONECT O16 1 C12 CONECT C17 3 C14 N19 O20 CONECT C18 4 N15 C21 C22 H18 CONECT N19 3 C17 C23 HN19 CONECT O20 1 C17 CONECT C21 4 C18 C22 H21 H21A CONECT C22 4 C18 C21 H22 H22A CONECT C23 4 N19 C24 H23 H23A CONECT C24 4 C23 C25 C26 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C24 C25 H26 H26A CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 END HET G11 49 HETNAM G11 6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-N-(cyclopro HETNAM 2 G11 pylmethyl)pyridine-3-carboxamide FORMUL G11 C21 H23 N3 O2 RESIDUE G12 21 CONECT BR2 1 C9 CONECT C9 3 BR2 C8 C10 CONECT C8 3 C9 O15 O7 CONECT O15 1 C8 CONECT O7 2 C8 C6 CONECT C10 3 C9 C13 C5 CONECT C13 4 C10 H131 H132 H133 CONECT C5 3 C10 C6 C1 CONECT C6 3 O7 C5 C4 CONECT C4 3 C6 BR1 C3 CONECT BR1 1 C4 CONECT C1 3 C5 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 O11 CONECT O11 2 C3 HO11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO11 1 O11 END HET G12 21 HETSYN G12 3,8-DIBROMO-7-HYDROXY-4-METHYLCHROMEN-2-ONE HETNAM G12 3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE FORMUL G12 C10 H6 Br2 O3 RESIDUE G13 73 CONECT O25 1 C24 CONECT C24 3 O25 C26 N23 CONECT C26 3 C24 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C32 C31 CONECT C32 3 C30 C33 H32 CONECT C31 3 C26 C30 C35 CONECT C35 3 C31 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C32 C34 H33 CONECT N23 3 C24 C20 HN23 CONECT C20 4 N23 C16 C21 H20 CONECT C16 4 C20 C17 N15 H16 CONECT C17 4 C16 C22 C18 H17 CONECT C22 4 C17 C21 H22 H22A CONECT C21 4 C20 C22 H21 H21A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 N15 H19 H19A CONECT N15 3 C16 C19 C13 CONECT C13 3 N15 O14 C8 CONECT O14 1 C13 CONECT C8 4 C13 C9 N7 H8 CONECT C9 4 C8 C12 C11 C10 CONECT C12 4 C9 H12 H12A H12B CONECT C11 4 C9 H11 H11A H11B CONECT C10 4 C9 H10 H10A H10B CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 O6 C3 CONECT O6 1 C5 CONECT C3 4 C5 C4 N2 H3 CONECT C4 4 C3 H4 H4A H4B CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H1 H1A H1B CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT HN23 1 N23 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN7 1 N7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET G13 73 HETNAM G13 N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)o HETNAM 2 G13 ctahydrocyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxam HETNAM 3 G13 ide FORMUL G13 C28 H38 N4 O3 RESIDUE G14 22 CONECT O14 2 C12 HO14 CONECT C12 3 O14 O13 C10 CONECT O13 1 C12 CONECT C10 3 C12 C9 N11 CONECT C9 3 C10 N8 H9 CONECT N8 3 C9 C7 HN8 CONECT C7 3 N8 N11 C6 CONECT N11 2 C10 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT HO14 1 O14 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 END HET G14 22 HETNAM G14 2-phenyl-1H-imidazole-4-carboxylic acid FORMUL G14 C10 H8 N2 O2 RESIDUE G15 52 CONECT O26 1 C23 CONECT C23 3 O26 N25 C22 CONECT N25 3 C23 C27 C28 CONECT C27 4 N25 C29 H271 H272 CONECT C29 4 C27 O31 H291 H292 CONECT O31 2 C29 C30 CONECT C30 4 O31 C28 H301 H302 CONECT C28 4 N25 C30 H281 H282 CONECT C22 4 C23 C24 N19 H22 CONECT C24 4 C22 H241 H242 H243 CONECT N19 3 C22 C21 C17 CONECT C21 4 N19 C18 H211 H212 CONECT C18 4 C21 C16 H181 H182 CONECT C17 3 N19 O20 C16 CONECT O20 1 C17 CONECT C16 4 C18 C17 N13 H16 CONECT N13 3 C16 S11 H13 CONECT S11 4 N13 O14 O15 C7 CONECT O14 1 S11 CONECT O15 1 S11 CONECT C7 3 S11 N2 N1 CONECT N2 2 C7 N3 CONECT N3 3 N2 C1 H3 CONECT N1 2 C7 C1 CONECT C1 3 N3 N1 C2 CONECT C2 3 C1 C5 S6 CONECT C5 3 C2 C9 H5 CONECT C9 3 C5 C10 H9 CONECT C10 3 C9 S6 CL CONECT S6 2 C2 C10 CONECT CL 1 C10 CONECT H22 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H16 1 C16 CONECT H13 1 N13 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H9 1 C9 END HET G15 52 HETNAM G15 5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH HETNAM 2 G15 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TR HETNAM 3 G15 IAZOLE-3-SULFONAMIDE FORMUL G15 C17 H21 Cl1 N6 O5 S2 RESIDUE G16 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT P' 4 O1 O1X O2X O3X CONECT O1X 2 P' HO1' CONECT O2X 1 P' CONECT O3X 1 P' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO1' 1 O1X END HET G16 33 HETNAM G16 ALPHA-D-GLUCOSE 1,6-BISPHOSPHATE FORMUL G16 C6 H13 O12 P2 1- RESIDUE G17 55 CONECT FBF 1 CBE CONECT CBE 4 FBF FBG FBH CAW CONECT FBG 1 CBE CONECT FBH 1 CBE CONECT CAW 3 CBE CAV CAX CONECT CAV 3 CAW CAU H1 CONECT CAX 3 CAW CAY H2 CONECT CAY 3 CAX CAZ H3 CONECT CAZ 3 CAY CAU H4 CONECT CAU 3 CAV CAZ CAT CONECT CAT 3 CAU OBA NAS CONECT OBA 1 CAT CONECT NAS 3 CAT CAP H5 CONECT CAP 3 NAS CAQ CAO CONECT CAQ 3 CAP CAL H6 CONECT CAO 3 CAP CAN H7 CONECT CAN 3 CAO CAM H8 CONECT CAM 3 CAN CAR CAL CONECT CAR 4 CAM H9 H10 H11 CONECT CAL 3 CAQ CAM CAI CONECT CAI 3 CAL CAH CAJ CONECT CAH 3 CAI C5 H12 CONECT CAJ 3 CAI CAK H13 CONECT CAK 3 CAJ C4 H14 CONECT C4 3 CAK N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 CAH C4 C6 CONECT C6 3 C5 N1 H15 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 NAG CONECT NAG 3 C2 CBD H16 CONECT CBD 4 NAG CBC CBB H17 CONECT CBC 4 CBD CBB H18 H19 CONECT CBB 4 CBD CBC H20 H21 CONECT H1 1 CAV CONECT H2 1 CAX CONECT H3 1 CAY CONECT H4 1 CAZ CONECT H5 1 NAS CONECT H6 1 CAQ CONECT H7 1 CAO CONECT H8 1 CAN CONECT H9 1 CAR CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAH CONECT H13 1 CAJ CONECT H14 1 CAK CONECT H15 1 C6 CONECT H16 1 NAG CONECT H17 1 CBD CONECT H18 1 CBC CONECT H19 1 CBC CONECT H20 1 CBB CONECT H21 1 CBB END HET G17 55 HETNAM G17 N-{3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphen HETNAM 2 G17 yl}-3-(trifluoromethyl)benzamide FORMUL G17 C26 H21 F3 N4 O1 RESIDUE G18 21 CONECT CAO 3 CAN CAL CAM CONECT CAN 3 CAO CAH CAK CONECT CAH 3 CAN CAD HAH CONECT CAD 3 CAH CAF HAD CONECT CAF 3 CAD CAL HAF CONECT CAL 3 CAO CAF HAL CONECT CAC 3 CAG SAK HAC CONECT CAG 3 CAC CAM HAG CONECT CAM 3 CAO CAG CAJ CONECT CAJ 3 CAM NAC SAK CONECT NAC 3 CAJ CAK HAN CONECT SAK 2 CAC CAJ CONECT CAK 3 CAN NAC OAB CONECT OAB 1 CAK CONECT HAL 1 CAL CONECT HAG 1 CAG CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAN 1 NAC END HET G18 21 HETNAM G18 4H-thieno[2,3-c]isoquinolin-5-one FORMUL G18 C11 H7 N1 O1 S1 RESIDUE G19 70 CONECT O3 2 C21 C14 CONECT C21 3 O3 O4 N1 CONECT O4 1 C21 CONECT N1 3 C21 C22 HN1 CONECT C22 3 N1 C23 O6 CONECT C23 3 C22 N2 C24 CONECT O6 1 C22 CONECT N2 2 C23 N3 CONECT N3 2 N2 C26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 N3 C25 N4 CONECT N4 3 C26 HN41 HN42 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT C1 4 C2 C9 H11A H12 CONECT C2 4 C1 C3 O5 H2 CONECT C3 3 O1 C2 C4 CONECT C4 4 C3 C5 C9 H4 CONECT C5 4 C4 C6 C14 C15 CONECT C6 4 C5 C7 C16 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C1 C4 C8 C10 CONECT C10 4 C9 C11 C17 H10 CONECT C11 4 O2 C10 C12 H11 CONECT C12 4 C11 C13 C18 C19 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 O3 C5 C13 H14 CONECT C15 4 C5 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT C17 4 C10 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 3 C12 C20 H19 CONECT C20 3 C19 H201 H202 CONECT O5 2 C2 HO5 CONECT HN1 1 N1 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO2 1 O2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO5 1 O5 END HET G19 70 HETNAM G19 (2S,3AR,4R,5S,6S,8R,9R,9AR,10R)-2,5-DIHYDROXY-4,6,9,10- HETNAM 2 G19 TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROP[1]ENOCYCLO HETNAM 3 G19 PENTA[8]ANNULEN-8-YL [(6-AMINOPYRIDAZIN-3-YL)CARBONYL]C HETNAM 4 G19 ARBAMATE FORMUL G19 C26 H34 N4 O6 RESIDUE G1C 49 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA H14 CONECT O1B 2 PB H15 CONECT O1G 2 PG H16 CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 1 PB CONECT O2G 2 PG H17 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 PB PG CL3B H3B CONECT CL3B 1 C3B CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H14 1 O1A CONECT H15 1 O1B CONECT H16 1 O1G CONECT H17 1 O2G END HET G1C 49 HETNAM G1C 5'-O-[(R)-{[(S)-[(S)-chloro(phosphono)methyl](hydroxy)p HETNAM 2 G1C hosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine FORMUL G1C C11 H17 Cl1 N5 O12 P3 RESIDUE G1G 85 CONECT O36 1 C36 CONECT C36 3 O36 N31 C35 CONECT N31 3 C36 C32 HN31 CONECT C32 3 N31 N32 N33 CONECT N32 3 C32 H321 H322 CONECT N33 2 C32 C34 CONECT C35 3 C36 C34 N37 CONECT C34 3 N33 C35 N39 CONECT N37 2 C35 C38 CONECT C38 3 N37 N39 H38 CONECT N39 3 C34 C38 C41 CONECT C41 4 N39 O44 C42 H41 CONECT O44 2 C41 C44 CONECT C42 4 C41 O42 C43 H42 CONECT C46 4 O42 H461 H462 H463 CONECT O42 2 C42 C46 CONECT C43 4 C42 O43 C44 H43 CONECT O43 2 C43 HO43 CONECT C44 4 O44 C43 C45 H44 CONECT C45 4 C44 O45 H451 H452 CONECT O45 2 C45 PA CONECT PA 4 O45 O1A O2A O1B CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O1B 2 PA PB CONECT PB 4 O1B O2B O3B O3A CONECT O2B 1 PB CONECT O3B 2 PB HO3B CONECT O3A 2 PB PG CONECT PG 4 O3A O1G O2G O25 CONECT O1G 2 PG HO1G CONECT O2G 1 PG CONECT O25 2 PG C25 CONECT C25 4 O25 C24 H251 H252 CONECT C24 4 C25 C23 O24 H24 CONECT C23 4 C24 O23 C22 H23 CONECT O23 2 C23 HO23 CONECT C22 4 C23 O22 C21 H22 CONECT O22 2 C22 HO22 CONECT O24 2 C24 C21 CONECT C21 4 C22 O24 N19 H21 CONECT N19 3 C21 C14 C18 CONECT C14 3 N19 N13 C15 CONECT N13 2 C14 C12 CONECT C12 3 N13 N12 N11 CONECT N12 3 C12 H121 H122 CONECT N11 3 C12 C16 HN11 CONECT C18 3 N19 N17 H18 CONECT N17 3 C18 C37 C15 CONECT C37 4 N17 H371 H372 H373 CONECT C15 3 C14 N17 C16 CONECT C16 3 N11 C15 O16 CONECT O16 1 C16 CONECT HN31 1 N31 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT HO2A 1 O2A CONECT HO3B 1 O3B CONECT HO1G 1 O1G CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H21 1 C21 CONECT H121 1 N12 CONECT H122 1 N12 CONECT HN11 1 N11 CONECT H18 1 C18 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET G1G 85 HETNAM G1G 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-GUA HETNAM 2 G1G NOSINE FORMUL G1G C22 H32 N10 O18 P3 1+ RESIDUE G1L 31 CONECT F23 1 C20 CONECT C20 4 F23 F21 F22 C3 CONECT F21 1 C20 CONECT F22 1 C20 CONECT C3 3 C20 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N11 CONECT N11 3 C6 C12 HN11 CONECT C12 3 N11 O18 C13 CONECT O18 1 C12 CONECT C13 4 C12 C14 C15 C16 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 C13 CL17 H161 H162 CONECT CL17 1 C16 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN11 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET G1L 31 HETNAM G1L 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROP HETNAM 2 G1L ANAMIDE FORMUL G1L C12 H13 Cl1 F3 N1 O1 RESIDUE G1M 52 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA H17 CONECT O1B 2 PB H18 CONECT O1G 2 PG H19 CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 1 PB CONECT O2G 2 PG H20 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 PB PG C3B2 H3B CONECT C3B2 4 C3B HC3B HC3A HC3C CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HC3B 1 C3B2 CONECT HC3A 1 C3B2 CONECT HC3C 1 C3B2 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H17 1 O1A CONECT H18 1 O1B CONECT H19 1 O1G CONECT H20 1 O2G END HET G1M 52 HETNAM G1M 2'-deoxy-5'-O-[(R)-hydroxy({(S)-hydroxy[(1R)-1-phosphon HETNAM 2 G1M oethyl]phosphoryl}oxy)phosphoryl]guanosine FORMUL G1M C12 H20 N5 O12 P3 RESIDUE G1P 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT P 4 O1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET G1P 29 HETNAM G1P ALPHA-D-GLUCOSE-1-PHOSPHATE FORMUL G1P C6 H13 O9 P1 RESIDUE G1R 60 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O5X CONECT O2B 1 PB CONECT O1B 2 PB HO1B CONECT O5X 2 PB C5X CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT C4X 4 C5X O4X C3X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 O4X O1X C2X H1X CONECT O1X 2 C1X HO1X CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HO2X CONECT C3X 4 C4X C2X O3X H3X CONECT O3X 2 C3X HO3X CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H4X 1 C4X CONECT H1X 1 C1X CONECT HO1X 1 O1X CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H3X 1 C3X CONECT HO3X 1 O3X END HET G1R 60 HETSYN G1R GUANOSINE DIPHOSPHORIBOSE HETNAM G1R [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9- HETNAM 2 G1R YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R HETNAM 3 G1R ,5S)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDR HETNAM 4 G1R OGEN DIPHOSPHATE FORMUL G1R C15 H23 N5 O15 P2 RESIDUE G1W 57 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F25 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H3 CONECT C7 3 C5 O8 C16 CONECT O8 1 C7 CONECT N9 3 C4 C10 C26 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C10 C14 H8 CONECT C16 3 C7 C17 C26 CONECT C17 4 C16 C18 H9 H10 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C20 C22 S24 CONECT C22 3 C21 C23 H13 CONECT C23 3 C18 C22 H14 CONECT S24 4 C21 C28 O34 O35 CONECT F25 1 C2 CONECT C26 3 N9 C16 C27 CONECT C27 3 C26 O31 O32 CONECT C28 4 S24 C29 H15 H16 CONECT C29 4 C28 O30 H17 H18 CONECT O30 2 C29 H19 CONECT O31 1 C27 CONECT O32 2 C27 C33 CONECT C33 4 O32 H20 H21 H22 CONECT O34 1 S24 CONECT O35 1 S24 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H19 1 O30 CONECT H20 1 C33 CONECT H21 1 C33 CONECT H22 1 C33 END HET G1W 57 HETNAM G1W methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}- HETNAM 2 G1W 4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate FORMUL G1W C26 H22 F1 N1 O6 S1 RESIDUE G20 47 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 NE H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 3 C6 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C81 C9 CONECT C81 4 N8 H811 H812 H813 CONECT C9 4 N8 C91 H91 H92 CONECT C91 4 C9 C92 H911 H912 CONECT C92 4 C91 H921 H922 H923 CONECT NE 3 C4 CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT HO1 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 END HET G20 47 HETNAM G20 4-ACETYL-4-GUANIDINO-6-METHYL(PROPYL)CARBOXAMIDE-4,5-DI HETNAM 2 G20 HYDRO-2H-PYRAN-2-CARBOXYLIC ACID FORMUL G20 C14 H23 N5 O5 RESIDUE G21 57 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1 CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 NE H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 3 C6 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C81 C9 CONECT C81 4 N8 C82 H811 H812 CONECT C82 4 C81 CG H821 H822 CONECT CG 3 C82 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C9 4 N8 C91 H91 H92 CONECT C91 4 C9 C92 H911 H912 CONECT C92 4 C91 H921 H922 H923 CONECT NE 3 C4 HNE1 HNE2 CONECT HO1 1 O1B CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H821 1 C82 CONECT H822 1 C82 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H91 1 C9 CONECT H92 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT HNE1 1 NE CONECT HNE2 1 NE END HET G21 57 HETNAM G21 5-ACETYLAMINO-4-AMINO-6-(PHENETHYLPROPYLCARBAMOYL)5,6-D HETNAM 2 G21 IHYDRO-4H-PYRAN-2-CARBOXYLIC ACID FORMUL G21 C20 H29 N3 O5 RESIDUE G23 58 CONECT C1 4 C7 C8 N1 H1 CONECT C2 4 C3 N1 S1 H2 CONECT C3 4 C2 C4 N2 H3 CONECT C4 3 C3 N3 O1 CONECT C5 4 C8 H51 H52 H53 CONECT C6 4 C8 H61 H62 H63 CONECT C7 3 C1 O3 O4 CONECT C8 4 C1 C5 C6 S1 CONECT C9 4 C22 N3 H91 H92 CONECT C10 3 C11 N2 O2 CONECT C11 4 C10 C13 H111 H112 CONECT C12 3 C13 C17 H12 CONECT C13 3 C11 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C19 C23 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C9 C21 C23 CONECT C23 3 C18 C22 H23 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C3 C10 HN2 CONECT N3 3 C4 C9 HN3 CONECT O1 1 C4 CONECT O2 1 C10 CONECT O3 1 C7 CONECT O4 2 C7 HO4 CONECT S1 2 C2 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO4 1 O4 END HET G23 58 HETSYN G23 GR123976 HETNAM G23 (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5 HETNAM 2 G23 -DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID FORMUL G23 C23 H27 N3 O4 S1 RESIDUE G24 52 CONECT CAF 3 CAB CAG HAF CONECT CAB 3 CAF CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAH HAD CONECT CAH 3 CAD CAG HAH CONECT CAG 3 CAF CAH CAQ CONECT CAQ 4 CAG CAP HAQ1 HAQ2 CONECT CAP 3 CAQ CAO CBA CONECT CAO 3 CAP CAN HAO CONECT CBA 3 CAP OBC CAZ CONECT OBC 2 CBA HBC CONECT CAZ 3 CBA CAY HAZ CONECT CAY 3 CAZ CAN HAY CONECT CAN 3 CAO CAY CAM CONECT CAM 4 CAN CAL HAM1 HAM2 CONECT CAL 3 CAM CAX CAK CONECT CAX 3 CAL CBB CAW CONECT CBB 4 CAX HBB1 HBB2 HBB3 CONECT CAW 3 CAX CAV HAW CONECT CAK 3 CAL CAE CAJ CONECT CAE 4 CAK HAE1 HAE2 HAE3 CONECT CAJ 3 CAK CAV HAJ CONECT CAV 3 CAW CAJ OAU CONECT OAU 2 CAV CAT CONECT CAT 4 OAU CAS HAT1 HAT2 CONECT CAS 3 CAT OAR OAI CONECT OAR 2 CAS HAR CONECT OAI 1 CAS CONECT HAF 1 CAF CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO 1 CAO CONECT HBC 1 OBC CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HAW 1 CAW CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAJ 1 CAJ CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAR 1 OAR END HET G24 52 HETSYN G24 GC-24 HETNAM G24 [4-(3-BENZYL-4-HYDROXYBENZYL)-3,5-DIMETHYLPHENOXY]ACETI HETNAM 2 G24 C ACID FORMUL G24 C24 H24 O4 RESIDUE G25 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET G25 38 HETNAM G25 GUANOSINE-5'-MONOPHOSPHATE FORMUL G25 C10 H14 N5 O8 P1 RESIDUE G26 79 CONECT C 4 C1 C5 C6 S CONECT C1 4 C C7 N H1 CONECT C2 4 C3 N S H2 CONECT C3 4 C2 C4 N2 H3 CONECT C4 3 C3 N3 O1 CONECT C5 4 C H51 H52 H53 CONECT C6 4 C H61 H62 H63 CONECT C7 3 C1 N1 O CONECT C8 4 C10 C19 N1 H8 CONECT C9 4 C30 N3 H91 H92 CONECT C10 4 C8 O4 H101 H102 CONECT C11 3 C12 N2 O2 CONECT C12 4 C11 C14 H121 H122 CONECT C13 3 C14 C18 H13 CONECT C14 3 C12 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 C8 C23 H191 H192 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C27 C31 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C9 C29 C31 CONECT C31 3 C26 C30 H31 CONECT N 3 C1 C2 HN CONECT N1 3 C7 C8 HN1 CONECT N2 3 C3 C11 HN2 CONECT N3 3 C4 C9 HN3 CONECT O 1 C7 CONECT O1 1 C4 CONECT O2 1 C11 CONECT O4 2 C10 HO4 CONECT S 2 C C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HN 1 N CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO4 1 O4 END HET G26 79 HETSYN G26 GR126045 HETNAM G26 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETH HETNAM 2 G26 YL-THIAZOLIDINE-4-CARBOXYLIC ACID (HYDROXYMETHYL-2-PHEN HETNAM 3 G26 YLETHYL)AMIDE FORMUL G26 C32 H38 N4 O4 S1 RESIDUE G27 42 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C10 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 N1 H81 H82 CONECT N1 3 C8 C7 C2 CONECT C7 4 N1 C5 H71 H72 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C7 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET G27 42 HETNAM G27 (3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDI HETNAM 2 G27 NE-3,4-DIOL FORMUL G27 C15 H23 N1 O3 RESIDUE G28 44 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 HO1 CONECT O1B 1 C1 CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 3 C6 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 C81 C9 CONECT C81 4 N8 C82 H811 H812 CONECT C82 4 C81 H821 H822 H823 CONECT C9 4 N8 C91 H91 H92 CONECT C91 4 C9 H911 H912 H913 CONECT N4 3 C4 HN41 HN42 CONECT HO1 1 O1A CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET G28 44 HETNAM G28 5-N-ACETYL-4-AMINO-6-DIETHYLCARBOXAMIDE-4,5-DIHYDRO-2H- HETNAM 2 G28 PYRAN-2-CARBOXYLIC ACID FORMUL G28 C13 H23 N3 O5 RESIDUE G29 54 CONECT O1 1 C3 CONECT C3 3 O1 C2 C4 CONECT C2 3 C3 C1 H1 CONECT C1 3 C2 C10 H2 CONECT C10 4 C1 C19 C9 C5 CONECT C19 4 C10 H3 H4 H5 CONECT C9 4 C10 C11 C8 H6 CONECT C11 4 C9 C12 H7 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C4 3 C3 C5 H11 CONECT C5 3 C10 C4 C6 CONECT C6 4 C5 O C7 H12 CONECT O 2 C6 C23 CONECT C23 4 O C24 H13 H14 CONECT C24 2 C23 C25 CONECT C25 2 C24 C26 CONECT C26 4 C25 H15 H16 H17 CONECT C7 4 C6 C8 H18 H19 CONECT C8 4 C9 C7 C14 H20 CONECT C14 4 C8 C13 C15 H21 CONECT C13 4 C12 C14 C18 C17 CONECT C18 4 C13 H22 H23 H24 CONECT C15 4 C14 C16 H25 H26 CONECT C16 4 C15 C17 H27 H28 CONECT C17 3 C13 C16 O2 CONECT O2 1 C17 CONECT H1 1 C2 CONECT H2 1 C1 CONECT H3 1 C19 CONECT H4 1 C19 CONECT H5 1 C19 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C4 CONECT H12 1 C6 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H21 1 C14 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C16 END HET G29 54 HETNAM G29 (6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene- HETNAM 2 G29 3,17-dione FORMUL G29 C23 H28 O3 RESIDUE G2A 73 CONECT C01 3 O01 C02 O03 CONECT O01 1 C01 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT O03 2 C01 CBA CONECT C04 4 C03 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C23 4 CBA O27 H231 H232 CONECT CAS 4 CBA O26 HAS1 HAS2 CONECT CBA 4 O03 C23 CAS HBA CONECT O27 2 C23 H27 CONECT O26 2 CAS H26 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT HBA 1 CBA CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H27 1 O27 CONECT H26 1 O26 CONECT HAS1 1 CAS CONECT HAS2 1 CAS END HET G2A 73 HETNAM G2A 2-hydroxy-1-(hydroxymethyl)ethyl icosanoate FORMUL G2A C23 H46 O4 RESIDUE G2C 49 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT CL1B 1 C3B CONECT O1G 2 PG H13 CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA H14 CONECT O2B 2 PB H15 CONECT CL2B 1 C3B CONECT O2G 2 PG H16 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 PB PG CL1B CL2B CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H13 1 O1G CONECT H14 1 O2A CONECT H15 1 O2B CONECT H16 1 O2G END HET G2C 49 HETNAM G2C 2'-deoxy-5'-O-[(S)-{[(R)-[dichloro(phosphono)methyl](hy HETNAM 2 G2C droxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine FORMUL G2C C11 H16 Cl2 N5 O12 P3 RESIDUE G2F 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT F2 1 C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET G2F 23 HETNAM G2F 2-deoxy-2-fluoro-alpha-D-glucopyranose FORMUL G2F C6 H11 F1 O5 RESIDUE G2G 82 CONECT C3 3 C7 C1 H3 CONECT C2 3 N1 C10 N7 CONECT N1 3 C2 C24 HN1 CONECT C7 3 C3 C36 H7 CONECT C8 3 C25 C30 H8 CONECT C10 3 C2 C12 H10 CONECT C25 3 C8 N4 C4 CONECT C26 3 C27 C4 H26 CONECT C27 3 C26 C28 H27 CONECT C9 4 N3 C33 H91 H92 CONECT C12 3 C10 C14 N8 CONECT C13 3 C18 C19 N7 CONECT C14 4 C12 C15 C16 C17 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C14 H171 H172 H173 CONECT C18 3 C13 C21 H18 CONECT C19 3 C13 C20 H19 CONECT C20 3 C19 C34 H20 CONECT C21 3 C18 C34 H21 CONECT C22 4 C34 H221 H222 H223 CONECT N7 3 C2 C13 N8 CONECT N8 3 C12 N7 HN8 CONECT C24 3 N1 O1 N4 CONECT O1 1 C24 CONECT N4 3 C25 C24 HN4 CONECT C4 3 C25 C26 C5 CONECT C5 3 C4 C6 C29 CONECT C6 3 C5 C30 C1 CONECT C28 3 C27 C29 H28 CONECT C29 3 C5 C28 H29 CONECT C30 3 C8 C6 H30 CONECT C37 3 C1 N2 H37 CONECT C1 3 C3 C6 C37 CONECT C36 3 C7 N2 C23 CONECT N2 2 C37 C36 CONECT C23 4 C36 N3 H231 H232 CONECT N3 3 C9 C23 C31 CONECT C31 4 N3 C32 H311 H312 CONECT C32 4 C31 O2 H321 H322 CONECT C33 4 C9 O2 H331 H332 CONECT O2 2 C32 C33 CONECT C34 3 C20 C21 C22 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN8 1 N8 CONECT HN4 1 N4 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H37 1 C37 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET G2G 82 HETNAM G2G 5-TERT-BUTYL-2-(4-METHYLPHENYL)-3-{[({4-[6-(MORPHOLIN-4 HETNAM 2 G2G -YLMETHYL)PYRIDIN-3-YL]-1-NAPHTHYL}AMINO)CARBONYL]AMINO HETNAM 3 G2G }-1H-PYRAZOL-2-IUM FORMUL G2G C35 H39 N6 O2 1+ RESIDUE G2H 19 CONECT C1 4 C2 O11 H11A H12 CONECT C2 4 C1 C3 O1P H2 CONECT C3 4 C2 O31 H31A H32 CONECT P 4 O1P O2P O3P O4P CONECT O11 2 C1 H11 CONECT O31 2 C3 H31 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O4P 2 P H4P CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H11 1 O11 CONECT H31 1 O31 CONECT H3P 1 O3P CONECT H4P 1 O4P END HET G2H 19 HETSYN G2H GLYCEROL-2-PHOSPHATE HETNAM G2H 2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE FORMUL G2H C3 H9 O6 P1 RESIDUE G2I 65 CONECT O61 2 C61 HO61 CONECT C61 4 O61 C51 H61 H61A CONECT C51 4 C61 C71 C41 H51 CONECT C71 4 C51 N11 H71 H71A CONECT N11 3 C71 C21 HN11 CONECT C21 4 N11 C31 H21 H21A CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C51 C31 O41 H41 CONECT O41 2 C41 C12 CONECT C12 4 O41 C22 O52 H12 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HO32 CONECT O52 2 C12 C52 CONECT C52 4 O52 C62 C42 H52 CONECT C62 4 C52 O62 H62 H62A CONECT O62 2 C62 HO62 CONECT C42 4 C32 C52 O42 H42 CONECT O42 2 C42 C13 CONECT C13 4 O42 C23 O53 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 HO43 CONECT O53 2 C13 C53 CONECT C53 4 C43 O53 C63 H53 CONECT C63 4 C53 O63 H63 H63A CONECT O63 2 C63 HO63 CONECT HO61 1 O61 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H51 1 C51 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT HN11 1 N11 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT HO62 1 O62 CONECT H42 1 C42 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H53 1 C53 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HO63 1 O63 END HET G2I 65 HETSYN G2I Cellotriose-like isofagomine, Cellobiosyl isofagomine HETNAM G2I (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl 4- HETNAM 2 G2I O-beta-D-glucopyranosyl-beta-D-glucopyranoside FORMUL G2I C18 H33 N1 O13 RESIDUE G2L 48 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' CA' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA' 4 O3' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET G2L 48 HETNAM G2L 3'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE FORMUL G2L C13 H20 N5 O9 P1 RESIDUE G2M 55 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB H19 CONECT O1G 2 PG H20 CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA H21 CONECT O2B 1 PB CONECT O2G 2 PG H22 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 PB PG C3B2 C3B3 CONECT C3B2 4 C3B HC3B HC3A HC3C CONECT C3B3 4 C3B HC3D HC3E HC3F CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HC3B 1 C3B2 CONECT HC3A 1 C3B2 CONECT HC3C 1 C3B2 CONECT HC3D 1 C3B3 CONECT HC3E 1 C3B3 CONECT HC3F 1 C3B3 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H19 1 O1B CONECT H20 1 O1G CONECT H21 1 O2A CONECT H22 1 O2G END HET G2M 55 HETNAM G2M 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(1-methyl-1-phos HETNAM 2 G2M phonoethyl)phosphoryl]oxy}phosphoryl]guanosine FORMUL G2M C13 H22 N5 O12 P3 RESIDUE G2N 43 CONECT CAA 4 CAK HAA HAAA H3 CONECT CAB 4 CAX HAB HABA HABB CONECT NAC 3 CAS HNAC HNAA CONECT OAD 1 CAQ CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAT HAH CONECT CAI 3 CAG CAT HAI CONECT CAJ 3 CAU CAV HAJ CONECT CAK 4 CAA OAP HAK H16 CONECT NAL 2 CAR CAW CONECT NAM 2 CAS CAU CONECT NAN 3 CAQ CAU HNAN CONECT NAO 3 CAV CAX H18 CONECT OAP 2 CAK CAQ CONECT CAQ 3 OAD NAN OAP CONECT CAR 3 NAL CAT CAX CONECT CAS 3 NAC NAM CAW CONECT CAT 3 CAH CAI CAR CONECT CAU 3 CAJ NAM NAN CONECT CAV 3 CAJ NAO CAW CONECT CAW 3 NAL CAS CAV CONECT CAX 4 CAB NAO CAR H19 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT H3 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT H16 1 CAK CONECT HNAN 1 NAN CONECT H18 1 NAO CONECT H19 1 CAX END HET G2N 43 HETNAM G2N ethyl [(2R)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido HETNAM 2 G2N [3,4-b]pyrazin-7-yl]carbamate FORMUL G2N C17 H19 N5 O2 RESIDUE G2P 50 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG HO1 CONECT O2G 1 PG CONECT O3G 2 PG HO2 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B C3A CONECT O1B 2 PB HO4 CONECT O2B 1 PB CONECT C3A 4 PB PA H3A1 H3A2 CONECT PA 4 C3A O1A O2A O5' CONECT O1A 2 PA HO3 CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT HO1 1 O1G CONECT HO2 1 O3G CONECT HO3 1 O1A CONECT HO4 1 O1B END HET G2P 50 HETNAM G2P PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER FORMUL G2P C11 H18 N5 O13 P3 RESIDUE G2Q 59 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O5X CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT C1X 4 C2X O4X H1X H1XA CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HO2X CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3X 4 C2X O3X C4X H3X CONECT O3X 2 C3X HO3X CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4X 4 C3X O4X C5X H4X CONECT O4X 2 C1X C4X CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5X 4 C4X O5X H5X H5XA CONECT O5X 2 PB C5X CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1X 1 C1X CONECT H1XA 1 C1X CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3X 1 C3X CONECT HO3X 1 O3X CONECT H4' 1 C4' CONECT H4X 1 C4X CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5X 1 C5X CONECT H5XA 1 C5X END HET G2Q 59 HETNAM G2Q GUANOSINE DIPHOSPHATE RIBOSE FORMUL G2Q C15 H23 N5 O14 P2 RESIDUE G2R 59 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O5X CONECT O2B 1 PB CONECT O1B 2 PB HO1B CONECT O5X 2 PB C5X CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT C4X 4 C5X O4X C3X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 O4X C2X H1X1 H1X2 CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HO2X CONECT C3X 4 C4X C2X O3X H3X CONECT O3X 2 C3X HO3X CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H4X 1 C4X CONECT H1X1 1 C1X CONECT H1X2 1 C1X CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H3X 1 C3X CONECT HO3X 1 O3X END HET G2R 59 HETSYN G2R GUANOSINE DIPHOSPHORIBOSE INTERMEDIATE HETNAM G2R [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9- HETNAM 2 G2R YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S HETNAM 3 G2R )-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN D HETNAM 4 G2R IPHOSPHATE FORMUL G2R C15 H23 N5 O14 P2 RESIDUE G2S 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 S1P S2P O5' CONECT S1P 1 P CONECT S2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 S2P CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H2'2 1 C2' END HET G2S 37 HETNAM G2S GUANOSINE-5'-DITHIOPHOSPHORATE FORMUL G2S C10 H14 N5 O5 P1 S2 RESIDUE G30 26 CONECT F11 1 C11 CONECT C11 3 F11 C12 C10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 F14 C9 CONECT F14 1 C14 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 N5 CONECT N5 3 C9 C4 HN5 CONECT C4 3 N5 O15 C3 CONECT O15 1 C4 CONECT C3 4 C4 C1 C2 H3 CONECT C1 4 C3 C2 C6 H1 CONECT C2 4 C3 C1 H2 H2A CONECT C6 3 C1 O8 O7 CONECT O8 2 C6 HO8 CONECT O7 1 C6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H10 1 C10 CONECT HN5 1 N5 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO8 1 O8 END HET G30 26 HETNAM G30 (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropaneca HETNAM 2 G30 rboxylic acid FORMUL G30 C11 H9 F2 N1 O3 RESIDUE G31 39 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' C3M H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3M 4 C3' H3M1 H3M2 H3M3 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M END HET G31 39 HETNAM G31 3'-METHYL-2',3'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G31 C11 H16 N5 O6 P1 RESIDUE G32 40 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 2 C6 C6M CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6M 4 O6 H6M1 H6M2 H6M3 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H6M1 1 C6M CONECT H6M2 1 C6M CONECT H6M3 1 C6M END HET G32 40 HETNAM G32 O6-METHYL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G32 C11 H16 N5 O7 P1 RESIDUE G33 40 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 C8M CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M END HET G33 40 HETNAM G33 8-METHYL-2'-DEOXYGUANOSINE 3'-MONOPHOSPHATE FORMUL G33 C11 H16 N5 O7 P1 RESIDUE G34 83 CONECT C8 4 C7 C9 H81 H82 CONECT C5 4 C6 C4 C14 C15 CONECT C6 4 C5 C7 C16 H6 CONECT N1 3 C25 C28 C30 CONECT C2 4 C1 C3 H21 H22 CONECT C4 4 C5 C3 C9 H4 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT C1 4 C2 C9 H11A H12 CONECT C3 3 C2 C4 O1 CONECT C7 4 C8 C6 H71 H72 CONECT C9 4 C8 C4 C1 C10 CONECT C10 4 C9 C11 C17 H10 CONECT C11 4 O2 C10 C12 H11 CONECT C12 4 C11 C13 C18 C19 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C5 C13 O3 H14 CONECT C15 4 C5 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT C17 4 C10 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 3 C12 C20 H19 CONECT C20 3 C19 H201 H202 CONECT O3 2 C14 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 4 C21 S1 H221 H222 CONECT S1 2 C22 C23 CONECT C23 4 S1 C24 C29 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 N1 C24 C26 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 N1 C27 C29 H28 CONECT C29 4 C23 C28 H291 H292 CONECT C30 4 N1 H301 H302 H303 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H6 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT HO2 1 O2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET G34 83 HETNAM G34 (3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAME HETNAM 2 G34 THYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]AN HETNAM 3 G34 NULEN-8-YL {[(3-EXO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3- HETNAM 4 G34 YL]THIO}ACETATE FORMUL G34 C30 H47 N1 O4 S1 RESIDUE G35 39 CONECT P 4 O5' OP3 OP2 OP1 CONECT C2 3 N3 N11 N12 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 N9 H4 CONECT C5 3 C4 O5 N7 CONECT O5 1 C5 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT N11 3 C2 HN11 HN1A CONECT N12 2 C2 HN12 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT H1' 1 C1' CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT OP1 1 P END HET G35 39 HETNAM G35 (5R)-5-carbamimidamido-1-(2-deoxy-5-O-phosphono-beta-D- HETNAM 2 G35 erythro-pentofuranosyl)imidazolidine-2,4-dione FORMUL G35 C9 H16 N5 O8 P1 RESIDUE G36 43 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT CM2 4 C1M HM21 HM22 HM23 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 2 C6 C1M CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT C1M 4 CM2 O6 H1M1 H1M2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1M1 1 C1M CONECT H1M2 1 C1M END HET G36 43 HETNAM G36 O6-ETHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL G36 C12 H18 N5 O7 P1 RESIDUE G37 102 CONECT C1 4 C20 C42 H11 H12 CONECT C2 4 C20 C41 N1 H2 CONECT C3 3 C4 N1 O1 CONECT C4 4 C3 C6 N2 H4 CONECT C5 4 C9 N2 S1 H5 CONECT C6 4 C4 C7 C8 S1 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C5 C18 N3 H9 CONECT C10 3 C11 N3 O2 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C9 N4 O3 CONECT C19 4 C23 N4 H191 H192 CONECT C20 4 C1 C2 O4 H20 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C28 C32 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 N5 CONECT C30 3 C29 C31 N6 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT C33 3 C34 N5 N6 CONECT C34 4 C33 N7 H341 H342 CONECT C35 3 C36 C40 H35 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT C41 4 C2 C36 H411 H412 CONECT C42 3 C1 N7 O5 CONECT N1 3 C2 C3 HN1 CONECT N2 3 C4 C5 HN2 CONECT N3 3 C9 C10 HN3 CONECT N4 3 C18 C19 HN4 CONECT N5 3 C29 C33 HN5 CONECT N6 2 C30 C33 CONECT N7 3 C34 C42 HN7 CONECT O1 1 C3 CONECT O2 1 C10 CONECT O3 1 C18 CONECT O4 2 C20 HO4 CONECT O5 1 C42 CONECT S1 2 C5 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT HN7 1 N7 CONECT HO4 1 O4 END HET G37 102 HETSYN G37 GR137615 HETNAM G37 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETH HETNAM 2 G37 YL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H-BENZIMIDAZOL-2 HETNAM 3 G37 -YLMETHYLCARBAMOYL)-1-BENZYL-2-HYDROXYPROPYL]-AMIDE FORMUL G37 C42 H47 N7 O5 S1 RESIDUE G38 38 CONECT PA 4 O1A O2A O3P O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3P 2 PA H3P CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' N H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN3 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 C3' HN1 HN2 CONECT H2A 1 O2A CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN3 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT HN1 1 N CONECT HN2 1 N END HET G38 38 HETNAM G38 3'-AMINO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G38 C10 H15 N6 O6 P1 RESIDUE G39 44 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1 CONECT C2 3 C1 C3 C7 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 C7 O7 H6 CONECT C7 3 C2 C6 H7 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 C81 H8 CONECT C9 4 C8 C91 H91 H92 CONECT C81 4 C8 C82 H811 H812 CONECT C82 4 C81 H821 H822 H823 CONECT C91 4 C9 H911 H912 H913 CONECT N4 3 C4 HN41 HN42 CONECT HO1 1 O1B CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET G39 44 HETSYN G39 Oseltamivir carboxylate HETNAM G39 (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cy HETNAM 2 G39 clohex-1-ene-1-carboxylic acid FORMUL G39 C14 H24 N2 O4 RESIDUE G3A 77 CONECT O36 1 C36 CONECT C36 3 O36 N31 C35 CONECT N31 3 C36 C32 HN31 CONECT C32 3 N31 N32 N33 CONECT N32 3 C32 H321 H322 CONECT N33 2 C32 C34 CONECT C35 3 C36 C34 N37 CONECT C34 3 N33 C35 N39 CONECT N37 2 C35 C38 CONECT C38 3 N37 N39 H38 CONECT N39 3 C34 C38 C41 CONECT C41 4 N39 O44 C42 H41 CONECT O44 2 C41 C44 CONECT C42 4 C41 O42 C43 H42 CONECT O42 2 C42 HO42 CONECT C43 4 C42 O43 C44 H43 CONECT O43 2 C43 HO43 CONECT C44 4 O44 C43 C45 H44 CONECT C45 4 C44 O45 H451 H452 CONECT O45 2 C45 PA CONECT PA 4 O45 O1A O2A O1 CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O1 2 PA PB CONECT PB 4 O1 O2B O3B O3A CONECT O2B 2 PB HO2B CONECT O3B 1 PB CONECT O3A 2 PB PG CONECT PG 4 O3A O1G O2G O25 CONECT O1G 1 PG CONECT O2G 2 PG HO2G CONECT O25 2 PG C25 CONECT C25 4 O25 C24 H251 H252 CONECT C24 4 C25 C23 O24 H24 CONECT C23 4 C24 O23 C22 H23 CONECT O23 2 C23 HO23 CONECT C22 4 C23 O22 C21 H22 CONECT O22 2 C22 HO22 CONECT O24 2 C24 C21 CONECT C21 4 C22 O24 N19 H21 CONECT N19 3 C21 C14 C18 CONECT C14 3 N19 N13 C15 CONECT N13 2 C14 C12 CONECT C12 3 N13 N11 H12 CONECT N11 2 C12 C16 CONECT C18 3 N19 N17 H18 CONECT N17 2 C18 C15 CONECT C15 3 C14 N17 C16 CONECT C16 3 N11 C15 N16 CONECT N16 3 C16 H161 H162 CONECT HN31 1 N31 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT HO2G 1 O2G CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H21 1 C21 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H161 1 N16 CONECT H162 1 N16 END HET G3A 77 HETNAM G3A GUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE FORMUL G3A C20 H27 N10 O17 P3 RESIDUE G3B 38 CONECT O21 1 S24 CONECT S24 3 O21 C18 C14 CONECT C18 4 S24 H18 H18A H18B CONECT C14 3 S24 C5 C6 CONECT C5 3 C14 C2 H5 CONECT C6 3 C14 C3 H6 CONECT C3 3 C6 C10 H3 CONECT C10 3 C3 C2 C12 CONECT C2 3 C5 C10 H2 CONECT C12 3 C10 C9 C8 CONECT C9 3 C12 C13 C7 CONECT C13 3 C9 O22 C4 CONECT O22 2 C13 C8 CONECT C8 3 C12 O22 H8 CONECT C4 3 C13 C1 H4 CONECT C7 3 C9 C11 H7 CONECT C11 3 C7 C1 C15 CONECT C1 3 C4 C11 H1 CONECT C15 3 C11 O23 N19 CONECT O23 2 C15 C16 CONECT C16 3 O23 C17 N20 CONECT C17 4 C16 H17 H17A H17B CONECT N20 2 C16 N19 CONECT N19 2 C15 N20 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET G3B 38 HETNAM G3B 2-methyl-5-(3-{4-[(S)-methylsulfinyl]phenyl}-1-benzofur HETNAM 2 G3B an-5-yl)-1,3,4-oxadiazole FORMUL G3B C18 H14 N2 O3 S1 RESIDUE G3D 48 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O3A O1A O2A O5' CONECT O3A 2 PB PA CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT P1 4 O3' O4P O5P O6P CONECT O4P 2 P1 HO4P CONECT O5P 2 P1 HO5P CONECT O6P 1 P1 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO4P 1 O4P CONECT HO5P 1 O5P END HET G3D 48 HETNAM G3D GUANOSINE-3'-MONOPHOSPHATE-5'-DIPHOSPHATE FORMUL G3D C10 H16 N5 O14 P3 RESIDUE G3E 19 CONECT C4 3 C8 C1 H4 CONECT C7 3 C9 C3 O11 CONECT C6 3 C2 C10 H6 CONECT C9 3 C7 N5 O12 CONECT C8 3 C4 C10 H8 CONECT N5 3 C9 C2 HN5 CONECT C1 3 C4 C2 C3 CONECT C2 3 C6 N5 C1 CONECT C3 3 C7 C1 H3 CONECT C10 3 C6 C8 H10 CONECT O11 2 C7 HO11 CONECT O12 1 C9 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HN5 1 N5 CONECT H3 1 C3 CONECT H10 1 C10 CONECT HO11 1 O11 END HET G3E 19 HETNAM G3E 3-hydroxyquinolin-2(1H)-one FORMUL G3E C9 H7 N1 O2 RESIDUE G3F 23 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 F3 C4 H3 CONECT F3 1 C3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET G3F 23 HETNAM G3F 3-deoxy-3-fluoro-beta-D-glucopyranose FORMUL G3F C6 H11 F1 O5 RESIDUE G3G 74 CONECT C2 3 C6 C18 H2 CONECT C6 3 C2 C5 N43 CONECT C5 3 C6 C20 H5 CONECT C20 3 C5 C27 H20 CONECT C27 3 C20 C18 S9 CONECT C18 3 C2 C27 H18 CONECT S9 4 C27 O40 O11 N32 CONECT O40 1 S9 CONECT O11 1 S9 CONECT N32 3 S9 C33 C24 CONECT C33 4 N32 C34 H331 H332 CONECT C34 3 C33 C38 C35 CONECT C38 3 C34 C39 H38 CONECT C39 3 C38 C37 H39 CONECT C37 3 C39 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C34 C36 H35 CONECT C24 4 N32 C25 C23 H24 CONECT C25 4 C24 N22 H251 H252 CONECT N22 3 C25 C21 HN22 CONECT C21 4 N22 C23 H211 H212 CONECT C23 4 C24 C21 N28 H23 CONECT N28 3 C23 C7 S8 CONECT C7 4 N28 C12 H71 H72 CONECT C12 3 C7 C14 C13 CONECT C14 3 C12 C30 H14 CONECT C30 3 C14 C31 H30 CONECT C31 3 C30 C29 H31 CONECT C29 3 C31 C13 H29 CONECT C13 3 C12 C29 H13 CONECT S8 4 N28 C26 O41 O10 CONECT C26 3 S8 C17 C19 CONECT C17 3 C26 C1 H17 CONECT C1 3 C17 C4 H1 CONECT C4 3 C1 C3 N42 CONECT C3 3 C4 C19 H3 CONECT C19 3 C26 C3 H19 CONECT O41 1 S8 CONECT O10 1 S8 CONECT N42 3 C4 H421 H422 CONECT N43 3 C6 H431 H432 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN22 1 N22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H14 1 C14 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H29 1 C29 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H19 1 C19 CONECT H421 1 N42 CONECT H422 1 N42 CONECT H431 1 N43 CONECT H432 1 N43 END HET G3G 74 HETNAM G3G N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBE HETNAM 2 G3G NZENESULFONAMIDE) FORMUL G3G C30 H33 N5 O4 S2 RESIDUE G3H 17 CONECT O1 1 C1 CONECT C1 3 O1 C2 H11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O1P H31 H32 CONECT O1P 2 C3 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HOP3 1 O3P CONECT HOP4 1 O4P END HET G3H 17 HETNAM G3H GLYCERALDEHYDE-3-PHOSPHATE FORMUL G3H C3 H7 O6 P1 RESIDUE G3I 86 CONECT O24 2 C24 HO24 CONECT C24 4 O24 C34 C14 H24 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 HO44 CONECT C54 4 C44 C64 O54 H54 CONECT C64 4 C54 O64 H64 H64A CONECT O64 2 C64 HO64 CONECT O54 2 C54 C14 CONECT C14 4 C24 O54 O43 H14 CONECT O43 2 C14 C43 CONECT C43 4 O43 C53 C33 H43 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C53 C13 CONECT C63 4 C53 O63 H63 H63A CONECT O63 2 C63 HO63 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C33 O23 C13 H23 CONECT O23 2 C23 HO23 CONECT C13 4 O53 C23 O42 H13 CONECT O42 2 C13 C42 CONECT C42 4 O42 C52 C32 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C12 CONECT C62 4 C52 O62 H62 H62A CONECT O62 2 C62 HO62 CONECT C32 4 C42 O32 C22 H32 CONECT O32 2 C32 HO32 CONECT C22 4 C32 O22 C12 H22 CONECT O22 2 C22 HO22 CONECT C12 4 O52 C22 O41 H12 CONECT O41 2 C12 C41 CONECT C41 4 O41 C31 C51 H41 CONECT C31 4 C41 O31 C21 H31 CONECT O31 2 C31 HO31 CONECT C21 4 C31 N11 H21 H21A CONECT N11 3 C21 C71 HN11 CONECT C71 4 N11 C51 H71 H71A CONECT C51 4 C41 C71 C61 H51 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT HO24 1 O24 CONECT H24 1 C24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H54 1 C54 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT HO64 1 O64 CONECT H14 1 C14 CONECT H43 1 C43 CONECT H53 1 C53 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HO63 1 O63 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H13 1 C13 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT HO62 1 O62 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H12 1 C12 CONECT H41 1 C41 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN11 1 N11 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 END HET G3I 86 HETSYN G3I Cellotetraose-like isofagomine, Cellotriosyl isofagomin HETSYN 2 G3I e HETNAM G3I (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl be HETNAM 2 G3I ta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4) HETNAM 3 G3I -beta-D-glucopyranoside FORMUL G3I C24 H43 N1 O18 RESIDUE G3P 19 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O1P H31 H32 CONECT O1P 2 C3 P CONECT O4P 2 P HOP4 CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT P 4 O1P O4P O2P O3P CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HOP3 1 O3P CONECT HOP4 1 O4P END HET G3P 19 HETNAM G3P SN-GLYCEROL-3-PHOSPHATE FORMUL G3P C3 H9 O6 P1 RESIDUE G3R 46 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 H21C H22C CONECT C3 4 C2 N4 H31C H32C CONECT N4 3 C3 C6 H4 CONECT C6 3 N4 C7 C8 CONECT C7 3 C6 C19 H7 CONECT C19 3 C7 C18 H19 CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C18 N10 CONECT C18 3 C19 C9 C17 CONECT N10 2 C9 C11 CONECT C11 3 N10 N12 C20 CONECT N12 3 C11 N13 C17 CONECT N13 2 N12 C14 CONECT C17 3 C18 N12 N16 CONECT N16 2 C17 C14 CONECT C14 3 N13 N16 N15 CONECT N15 3 C14 H151 H152 CONECT C20 4 C11 C21 H201 H202 CONECT C21 3 C20 C22 C29 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O24 C27 CONECT O24 2 C23 C25 CONECT C25 4 O24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 3 C23 O26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C21 C28 H29 CONECT H1 1 O1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H22 1 C22 CONECT H29 1 C29 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 C28 END HET G3R 46 HETNAM G3R 2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazo HETNAM 2 G3R lo[1,5-c]quinazolin-8-yl]amino}ethanol FORMUL G3R C19 H18 N6 O3 RESIDUE G3X 63 CONECT C1 3 C2 C42 H1 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O18 H3 CONECT C4 4 C3 C41 H4 H4A CONECT O5 2 C13 C41 CONECT C6 3 C7 C13 O17 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C15 H8 CONECT C9 4 N10 C15 H9 H9A CONECT N10 3 C9 C11 C19 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C42 H12 H12A CONECT C13 3 O5 C6 C14 CONECT C14 3 C13 C15 C42 CONECT C15 3 C8 C9 C14 CONECT C16 4 O17 H16 H16A H16B CONECT O17 2 C6 C16 CONECT O18 2 C3 HO18 CONECT C19 4 N10 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C21 C23 C27 CONECT C23 4 N22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 N22 C26 H27 H27A CONECT C41 4 C4 O5 C42 H41 CONECT C42 4 C1 C12 C14 C41 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H41 1 C41 END HET G3X 63 HETSYN G3X (4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-[3- HETSYN 2 G3X (1-piperidinyl)propyl]-6H-benzofuro[3a,3,2-ef][2]benzaz HETSYN 3 G3X epin-6-ol HETNAM G3X (4aS,6R,8aS)-3-methoxy-11-(3-piperidin-1-ylpropyl)-5,6, HETNAM 2 G3X 9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benz HETNAM 3 G3X azepin-6-ol FORMUL G3X C24 H34 N2 O3 RESIDUE G40 103 CONECT C1 4 C2 C15 O22 C23 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 4 N4 C6 C11 H5 CONECT C6 4 C5 C7 C8 C13 CONECT C7 4 C6 H71C H72C H73C CONECT C8 4 C6 H81C H82C H83C CONECT C9 4 N10 H91C H92C H93C CONECT N10 3 C9 C11 H10 CONECT C11 3 C5 N10 O12 CONECT O12 1 C11 CONECT C13 4 C6 H131 H132 H133 CONECT C15 4 C1 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O22 2 C1 H22 CONECT C23 4 C1 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 C27 N43 CONECT C27 4 N26 C28 H271 H272 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C56 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C35 4 C41 C45 C46 C47 CONECT C36 4 O37 H361 H362 H363 CONECT O37 2 C36 C38 CONECT C38 3 O37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 H40 CONECT C41 4 C35 N40 C42 H41 CONECT C42 3 C41 N43 O44 CONECT N43 3 N26 C42 H43 CONECT O44 1 C42 CONECT C45 4 C35 H451 H452 H453 CONECT C46 4 C35 H461 H462 H463 CONECT C47 4 C35 H471 H472 H473 CONECT S54 2 C55 C58 CONECT C55 3 S54 C56 H55 CONECT C56 3 C31 C55 C57 CONECT C57 3 C56 C58 H57 CONECT C58 3 S54 C57 H58 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H22 1 O22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H10 1 N10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H43 1 N43 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H41 1 C41 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H40 1 N40 CONECT H55 1 C55 CONECT H58 1 C58 CONECT H57 1 C57 END HET G40 103 HETNAM G40 METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHY HETNAM 2 G40 LAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENY HETNAM 3 G40 LMETHYL)PENTYL]-2-[(4-THIOPHEN-3-YLPHENYL)METHYL]HYDRAZ HETNAM 4 G40 INYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE FORMUL G40 C38 H53 N5 O6 S1 RESIDUE G42 38 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 O8 CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H7 1 N7 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 END HET G42 38 HETNAM G42 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G42 C10 H14 N5 O8 P1 RESIDUE G44 46 CONECT C1 4 C2 H11A H12A H13 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 3 C6 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C26 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 C26 CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C20 N24 N25 CONECT N24 3 C23 H241 H242 CONECT N25 2 C23 HN25 CONECT C26 3 C10 C14 H26 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 N24 CONECT H242 1 N24 CONECT HN25 1 N25 CONECT H26 1 C26 END HET G44 46 HETNAM G44 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZE HETNAM 2 G44 NECARBOXIMIDAMIDE FORMUL G44 C21 H20 N4 O1 RESIDUE G46 38 CONECT P 4 O1P S2P O3P O5' CONECT O1P 2 P H1P CONECT S2P 2 P HS CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' O2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT O2' 2 C2' HB CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1P 1 O1P CONECT HS 1 S2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HB 1 O2' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 END HET G46 38 HETSYN G46 5'-O-thiophosphonoguanosine HETNAM G46 GUANOSINE-5'-MONOTHIOPHOSPHATE FORMUL G46 C10 H14 N5 O7 P1 S1 RESIDUE G47 44 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C6A H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6A 4 N2 C7A H6A1 H6A2 CONECT C7A 4 C6A SG H7A1 H7A2 CONECT SG 2 C7A HS1 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT HS1 1 SG END HET G47 44 HETNAM G47 N2-ETHANETHIOL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G47 C12 H18 N5 O7 P1 S1 RESIDUE G48 48 CONECT P 4 OP1 OP3 O5' OP2 CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA' 4 O2' CB' HCA2 HCA1 CONECT CB' 4 CA' OC' HCB1 HCB2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HCD1 HCD2 HCD3 CONECT OP2 2 P HOP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT HCA2 1 CA' CONECT HCA1 1 CA' CONECT HCB1 1 CB' CONECT HCB2 1 CB' CONECT HCD1 1 CD' CONECT HCD2 1 CD' CONECT HCD3 1 CD' CONECT HOP2 1 OP2 END HET G48 48 HETNAM G48 2'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE FORMUL G48 C13 H20 N5 O9 P1 RESIDUE G49 40 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CM2 H2 CONECT CM2 4 N2 HM21 HM22 HM23 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET G49 40 HETNAM G49 N2-METHYL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL G49 C11 H16 N5 O7 P1 RESIDUE G4D 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 END HET G4D 23 HETNAM G4D 4-DEOXY-ALPHA-D-GLUCOSE FORMUL G4D C6 H12 O5 RESIDUE G4G 78 CONECT C1 3 C4 C17 H1 CONECT O2 1 C8 CONECT N2 3 C9 HN21 HN2A CONECT C2 3 C6 C18 H2 CONECT O1 1 C9 CONECT N1 3 C8 HN11 HN12 CONECT C3 3 C4 C19 H3 CONECT C4 3 C1 C3 C9 CONECT C5 3 C6 C20 H5 CONECT C6 3 C2 C5 C8 CONECT C7 4 C12 N28 H71 H72 CONECT C8 3 O2 N1 C6 CONECT S8 4 O10 C26 N28 O41 CONECT C9 3 N2 O1 C4 CONECT S9 4 O11 C27 N32 O40 CONECT O10 1 S8 CONECT O11 1 S9 CONECT C12 3 C7 C13 C14 CONECT C13 3 C12 C29 H13 CONECT C14 3 C12 C30 H14 CONECT C17 3 C1 C26 H17 CONECT C18 3 C2 C27 H18 CONECT C19 3 C3 C26 H19 CONECT C20 3 C5 C27 H20 CONECT C21 4 N22 C23 H211 H212 CONECT N22 3 C21 C25 HN22 CONECT C23 4 C21 C24 N28 H23 CONECT C24 4 C23 C25 N32 H24 CONECT C25 4 N22 C24 H251 H252 CONECT C26 3 S8 C17 C19 CONECT C27 3 S9 C18 C20 CONECT N28 3 C7 S8 C23 CONECT C29 3 C13 C31 H29 CONECT C30 3 C14 C31 H30 CONECT C31 3 C29 C30 H31 CONECT N32 3 S9 C24 C33 CONECT C33 4 N32 C34 H331 H332 CONECT C34 3 C33 C35 C38 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C39 H37 CONECT C38 3 C34 C39 H38 CONECT C39 3 C37 C38 H39 CONECT O40 1 S9 CONECT O41 1 S8 CONECT H1 1 C1 CONECT HN21 1 N2 CONECT HN2A 1 N2 CONECT H2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 END HET G4G 78 HETNAM G4G 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULF HETNAM 2 G4G ONYL]}DIBENZAMIDE FORMUL G4G C32 H33 N5 O6 S2 RESIDUE G4M 89 CONECT OP3 2 PL HOP3 CONECT PL 4 OP3 OP1 OP2 OP4 CONECT OP1 2 PL HOP1 CONECT OP2 1 PL CONECT OP4 2 PL C5B CONECT C5B 4 OP4 C5L H5B1 H5B2 CONECT C5L 3 C5B C6L C4L CONECT C6L 3 C5L N1L H6L CONECT N1L 2 C6L C2L CONECT C2L 3 N1L C2A C3L CONECT C2A 4 C2L H2A1 H2A2 H2A3 CONECT C3L 3 C2L O3L C4L CONECT O3L 2 C3L HO3L CONECT C4L 3 C5L C3L C4A CONECT C4A 4 C4L N4A H4A1 H4A2 CONECT N4A 3 C4A C4G HN4A CONECT C4G 4 N4A C5G C3G H4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G H6G1 H6G2 H6G3 CONECT O5G 2 C5G C1G CONECT C3G 4 C4G O3G C2G H3G CONECT O3G 2 C3G HO3G CONECT C2G 4 C3G O2G C1G H2G CONECT O2G 2 C2G HO2G CONECT C1G 4 O5G C2G O1G H1G CONECT O1G 2 C1G P2 CONECT P2 4 O1G O3P O4P OPP CONECT O3P 1 P2 CONECT O4P 2 P2 HO4P CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C4 3 N9 C5 N3 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 3 C6 C2 HN1 CONECT N2 3 C2 HN21 HN22 CONECT HOP3 1 OP3 CONECT HOP1 1 OP1 CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6L 1 C6L CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3L 1 O3L CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN4A 1 N4A CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H6G3 1 C6G CONECT H3G 1 C3G CONECT HO3G 1 O3G CONECT H2G 1 C2G CONECT HO2G 1 O2G CONECT H1G 1 C1G CONECT HO4P 1 O4P CONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET G4M 89 HETNAM G4M [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9- HETNAM 2 G4M yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S, HETNAM 3 G4M 5S,6R)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosph HETNAM 4 G4M onooxy)methyl]pyridin-4-yl}methyl)amino]-6-methyltetrah HETNAM 5 G4M ydro-2H-pyran-2-yl dihydrogen diphosphate FORMUL G4M C24 H36 N7 O19 P3 RESIDUE G4P 53 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' PC CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT PC 4 O3' O1C O2C O3C CONECT O1C 1 PC CONECT O2C 2 PC H2C CONECT O3C 2 PC PD CONECT PD 4 O3C O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD H2D CONECT O3D 2 PD H3D CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2C 1 O2C CONECT H2D 1 O2D CONECT H3D 1 O3D END HET G4P 53 HETNAM G4P GUANOSINE-5',3'-TETRAPHOSPHATE FORMUL G4P C10 H17 N5 O17 P4 RESIDUE G4S 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 S CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT S 4 O4 O7 O8 O9 CONECT O7 1 S CONECT O8 1 S CONECT O9 2 S HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO4 1 O9 END HET G4S 28 HETNAM G4S 4-O-sulfo-beta-D-galactopyranose FORMUL G4S C6 H12 O9 S1 RESIDUE G50 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O4 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 O1 CONECT C7 3 C5 C8 O2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT O1 2 C6 HA CONECT O2 1 C7 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O3 2 C13 HB CONECT O4 2 C2 H4 CONECT O5 2 C4 H5 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H4 1 O4 CONECT HA 1 O1 CONECT H5 1 O5 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HB 1 O3 END HET G50 34 HETNAM G50 3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-1- HETNAM 2 G50 ONE FORMUL G50 C15 H14 O5 RESIDUE G52 82 CONECT C2 3 C3 C7 O39 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 O41 H29 CONECT C30 4 C29 C31 C43 H30 CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT O39 2 C2 C40 CONECT C40 4 O39 H40 H40A H40B CONECT O41 2 C29 C42 CONECT C42 4 O41 C43 H42 H42A CONECT C43 4 C30 C42 H43 H43A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 END HET G52 82 HETNAM G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]fura HETNAM 2 G52 n-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl HETNAM 3 G52 )sulfonyl](2-methylpropyl)amino}propyl]carbamate FORMUL G52 C30 H40 N2 O9 S1 RESIDUE G55 76 CONECT C2 3 O39 C3 C7 CONECT O39 2 C2 C40 CONECT C40 4 O39 H40 H40A H40B CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C30 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 H27 H27A CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C24 C29 H30 H30A CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET G55 76 HETNAM G55 (5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[ HETNAM 2 G55 (4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl] HETNAM 3 G55 carbamate FORMUL G55 C27 H38 N2 O8 S1 RESIDUE G58 59 CONECT C1 4 N1 H1 H1A H1B CONECT F1 1 C21 CONECT N1 3 C1 C2 C4 CONECT O1 1 S1 CONECT S1 4 O1 O2 C3 N3 CONECT CL1 1 C25 CONECT C2 3 N1 N2 H2 CONECT N2 2 C2 C3 CONECT O2 1 S1 CONECT S2 4 O3 O4 C16 C18 CONECT C3 3 S1 N2 C4 CONECT N3 3 S1 C5 C19 CONECT O3 1 S2 CONECT C4 3 N1 C3 H4 CONECT O4 1 S2 CONECT C5 4 N3 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C9 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 S2 C15 C17 CONECT C17 3 C12 C16 H17 CONECT C18 4 S2 H18 H18A H18B CONECT C19 4 N3 C20 H19 H19A CONECT C20 3 C19 C21 C25 CONECT C21 3 F1 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 CL1 C20 C24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET G58 59 HETNAM G58 N-(2-chloro-6-fluorobenzyl)-1-methyl-N-{[3'-(methylsulf HETNAM 2 G58 onyl)biphenyl-4-yl]methyl}-1H-imidazole-4-sulfonamide FORMUL G58 C25 H23 Cl1 F1 N3 O4 S2 RESIDUE G5A 44 CONECT C 3 O CA N3S CONECT N 3 CA HN HNA CONECT O 1 C CONECT S 4 O1S O2S N3S O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N HA HAA CONECT C1' 4 N9 C2' O4' H1' CONECT O1S 1 S CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2S 1 S CONECT C3' 4 C2' O3' C4' H16 CONECT O3' 2 C3' H17 CONECT N3S 3 C S HN3S CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 S C5' CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HAA 1 CA CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HN3S 1 N3S CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H16 1 C3' CONECT H17 1 O3' END HET G5A 44 HETNAM G5A 5'-O-(glycylsulfamoyl)adenosine FORMUL G5A C12 H17 N7 O7 S1 RESIDUE G5K 59 CONECT C1 3 C2 H1 H2 CONECT C2 3 C1 C3 H3 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 C9 CONECT C6 4 N5 C7 H4 H5 CONECT C7 4 C6 C8 H6 H7 CONECT C8 4 C7 C9 N10 H8 CONECT C9 4 N5 C8 H9 H10 CONECT N10 3 C8 C11 H11 CONECT C11 3 N10 N12 N33 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C21 CONECT C14 4 C13 N15 H12 H13 CONECT N15 3 C14 C16 C20 CONECT C16 4 N15 C17 H15 H16 CONECT C17 4 C16 O18 H17 H18 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H19 H20 CONECT C20 4 N15 C19 H21 H22 CONECT C21 3 C13 C22 H23 CONECT C22 3 C21 N23 N33 CONECT N23 3 C22 C24 H24 CONECT C24 3 N23 N25 S32 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 C31 CONECT C27 3 C26 C28 H25 CONECT C28 3 C27 C29 H26 CONECT C29 3 C28 N30 H27 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 S32 CONECT S32 2 C24 C31 CONECT N33 2 C11 C22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 N10 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 N23 CONECT H25 1 C27 CONECT H26 1 C28 CONECT H27 1 C29 END HET G5K 59 HETNAM G5K 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5 HETNAM 2 G5K ,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin- HETNAM 3 G5K 1-yl]prop-2-en-1-one FORMUL G5K C22 H26 N8 O2 S1 RESIDUE G5P 87 CONECT PE 4 O1E O2E O3D O5F CONECT O1E 2 PE H1E CONECT O2E 1 PE CONECT PD 4 O1D O2D O3D O3G CONECT O1D 2 PD H1D CONECT O2D 1 PD CONECT O3D 2 PE PD CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG H1G CONECT O2G 1 PG CONECT O3G 2 PD PG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PG PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H7 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' O2' C1' H10 CONECT O2' 2 C2' H11 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O5F 2 PE C5F CONECT C5F 4 O5F C4F H11X H12 CONECT C4F 4 C5F O4F C3F H1 CONECT O4F 2 C4F C1F CONECT C1F 4 O4F C2F N9A H2 CONECT C2F 4 C1F O2F C3F H2' CONECT O2F 2 C2F H3 CONECT C3F 4 C4F C2F O3F H3' CONECT O3F 2 C3F H4 CONECT N9A 3 C1F C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H6 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H5 CONECT H1E 1 O1E CONECT H1D 1 O1D CONECT H1G 1 O1G CONECT H1B 1 O1B CONECT H1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H7 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H11X 1 C5F CONECT H12 1 C5F CONECT H1 1 C4F CONECT H2 1 C1F CONECT H2' 1 C2F CONECT H3 1 O2F CONECT H3' 1 C3F CONECT H4 1 O3F CONECT H6 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H5 1 C8A END HET G5P 87 HETNAM G5P P1-(5'-ADENOSYL)-P5-(5'-GUANOSYL) PENTAPHOSPHATE FORMUL G5P C20 H29 N10 O23 P5 RESIDUE G69 50 CONECT O1 2 C3 HO1 CONECT C3 4 O1 C6 H3 H3A CONECT C6 3 C3 C7 C46 CONECT C7 3 C6 N9 H7 CONECT N9 3 C7 C10 N45 CONECT C10 4 N9 C13 H10 H10A CONECT C13 3 C10 C14 C43 CONECT C14 3 C13 C16 H14 CONECT C16 3 C14 C17 C40 CONECT C17 4 C16 C20 H17 H17A CONECT C20 4 C17 N22 C37 H20 CONECT N22 3 C20 S24 HN22 CONECT S24 4 N22 C25 O35 O36 CONECT C25 4 S24 C27 C31 H25 CONECT C27 4 C25 H27 H27A H27B CONECT C31 4 C25 H31 H31A H31B CONECT O35 1 S24 CONECT O36 1 S24 CONECT C37 4 C20 C40 H37 H37A CONECT C40 3 C16 C37 C41 CONECT C41 3 C40 C43 H41 CONECT C43 3 C13 C41 H43 CONECT N45 2 N9 C46 CONECT C46 3 C6 N45 C47 CONECT C47 4 C46 F48 F49 F50 CONECT F48 1 C47 CONECT F49 1 C47 CONECT F50 1 C47 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H41 1 C41 CONECT H43 1 C43 END HET G69 50 HETSYN G69 (S)-N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyr HETSYN 2 G69 azol-1-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-s HETSYN 3 G69 ulfonamide HETNAM G69 N-[(2S)-5-{[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-py HETNAM 2 G69 razol-1-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2- HETNAM 3 G69 sulfonamide FORMUL G69 C18 H22 F3 N3 O3 S1 RESIDUE G6A 47 CONECT C26 4 C25 H26 H26A H26B CONECT C23 4 C22 C19 H23 H23A CONECT C22 4 C23 C19 H22 H22A CONECT C19 4 C23 C22 N16 H19 CONECT C25 3 C26 O21 N24 CONECT O21 2 C25 C18 CONECT N24 2 C25 N20 CONECT N20 2 N24 C18 CONECT C18 3 O21 N20 C15 CONECT C15 3 C18 C12 C10 CONECT C12 3 C15 C6 H12 CONECT C6 3 C12 C2 H6 CONECT C10 3 C15 C5 H10 CONECT C5 3 C10 C11 C2 CONECT C11 4 C5 H11 H11A H11B CONECT C2 3 C6 C5 C1 CONECT C1 3 C2 C3 C4 CONECT C3 3 C1 C7 H3 CONECT C7 3 C3 C13 C14 CONECT C13 3 C7 O17 N16 CONECT O17 1 C13 CONECT N16 3 C19 C13 HN16 CONECT C14 3 C7 C8 H14 CONECT C8 3 C14 C4 H8 CONECT C4 3 C1 C8 C9 CONECT C9 4 C4 H9 H9A H9B CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H19 1 C19 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H3 1 C3 CONECT HN16 1 N16 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 END HET G6A 47 HETNAM G6A N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazo HETNAM 2 G6A l-2-yl)biphenyl-3-carboxamide FORMUL G6A C21 H21 N3 O2 RESIDUE G6D 23 CONECT C1 4 C2 O5 O1 H1 CONECT O2 2 C2 HO2 CONECT C2 4 C1 O2 C3A HC2 CONECT C3A 4 C2 O3A C4A HCA3 CONECT O3A 2 C3A HOA3 CONECT C4A 4 C3A O4A C5A HCA4 CONECT O4A 2 C4A HOA4 CONECT C5A 4 C4A O5 C6A HCA5 CONECT O5 2 C1 C5A CONECT C6A 4 C5A HC61 HC62 HC63 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HCA3 1 C3A CONECT HOA3 1 O3A CONECT HCA4 1 C4A CONECT HOA4 1 O4A CONECT HCA5 1 C5A CONECT HC61 1 C6A CONECT HC62 1 C6A CONECT HC63 1 C6A CONECT HO1 1 O1 END HET G6D 23 HETNAM G6D 6-DEOXY-ALPHA-D-GLUCOSE FORMUL G6D C6 H12 O5 RESIDUE G6G 83 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N9 CONECT C8 4 O7 H8 H8A H8B CONECT C10 3 N11 N15 N9 CONECT C12 3 C16 N11 N13 CONECT C14 3 N13 N15 H14 CONECT C41 4 C42 N40 H41 H41A CONECT C42 4 C41 N43 H42 H42A CONECT N43 3 C42 C46 C44 CONECT C46 4 N43 H46 H46A H46B CONECT C44 4 N43 C45 H44 H44A CONECT C45 4 C44 N40 H45 H45A CONECT N40 3 C41 C45 C39 CONECT C39 4 N40 C36 H39 H39A CONECT C36 3 C39 C37 C35 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C32 H38 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C32 H34 CONECT C32 3 C38 C34 C31 CONECT C31 3 C32 O33 N30 CONECT O33 1 C31 CONECT N30 3 C31 C25 HN30 CONECT C25 3 N30 C24 C26 CONECT C24 3 C25 C23 H24 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C23 CONECT C29 4 C28 H29 H29A H29B CONECT C23 3 C24 C28 N22 CONECT N22 3 C23 C21 HN22 CONECT C21 3 N22 N20 C16 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C12 C21 C17 CONECT N11 2 C10 C12 CONECT N13 2 C12 C14 CONECT N15 2 C10 C14 CONECT N9 3 C6 C10 HN9 CONECT O7 2 C3 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H14 1 C14 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H35 1 C35 CONECT H34 1 C34 CONECT HN30 1 N30 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN22 1 N22 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HN9 1 N9 END HET G6G 83 HETNAM G6G N-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl HETNAM 2 G6G }pyridin-2-yl)amino]-4-methylphenyl}-4-[(4-methylpipera HETNAM 3 G6G zin-1-yl)methyl]benzamide FORMUL G6G C35 H37 N9 O2 RESIDUE G6H 74 CONECT CBQ 4 OBP HBQ HBQA HBQB CONECT OBP 2 CBQ CAB CONECT CAB 3 OBP CAC CAA CONECT CAC 3 CAB CAD HAC CONECT CAA 3 CAB OBO CAF CONECT OBO 2 CAA CBR CONECT CBR 4 OBO HBR HBRA HBRB CONECT CAF 3 CAA OBS CAE CONECT OBS 2 CAF CBT CONECT CBT 4 OBS HBT HBTA HBTB CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAC CAE NAG CONECT NAG 3 CAD CAH HNAG CONECT CAH 3 NAG NAI NAM CONECT NAI 2 CAH CAJ CONECT NAM 2 CAH CAL CONECT CAL 3 NAM NAK HAL CONECT NAK 2 CAL CAJ CONECT CAJ 3 NAI NAK CAN CONECT CAN 3 CAJ CAO CAS CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP NAR HAQ CONECT NAR 2 CAQ CAS CONECT CAS 3 CAN NAR NAT CONECT NAT 3 CAS CAU HNAT CONECT CAU 3 NAT CAV CAZ CONECT CAV 3 CAU CAW HAV CONECT CAZ 3 CAU CBA CAY CONECT CBA 4 CAZ HBA HBAA HBAB CONECT CAY 3 CAZ CAX HAY CONECT CAX 3 CAY CAW HAX CONECT CAW 3 CAV CAX NBB CONECT NBB 3 CAW CBC HNBB CONECT CBC 3 NBB OBD CBE CONECT OBD 1 CBC CONECT CBE 3 CBC CBJ CBF CONECT CBJ 3 CBE CBI HBJ CONECT CBF 3 CBE CBG HBF CONECT CBG 3 CBF CBH HBG CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBJ CBH CBK CONECT CBK 4 CBI FBL FBM FBN CONECT FBL 1 CBK CONECT FBM 1 CBK CONECT FBN 1 CBK CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBQB 1 CBQ CONECT HAC 1 CAC CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBRB 1 CBR CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBTB 1 CBT CONECT HAE 1 CAE CONECT HNAG 1 NAG CONECT HAL 1 CAL CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HNAT 1 NAT CONECT HAV 1 CAV CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HNBB 1 NBB CONECT HBJ 1 CBJ CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH END HET G6H 74 HETNAM G6H N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1, HETNAM 2 G6H 3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluor HETNAM 3 G6H omethyl)benzamide FORMUL G6H C32 H28 F3 N7 O4 RESIDUE G6I 66 CONECT CAA 4 OBC H1 H2 H3 CONECT OBC 2 CAA CBH CONECT CBH 3 OBC CAR CAS CONECT CAR 3 CBH CAP H4 CONECT CAP 3 CAR CBF H5 CONECT CAS 3 CBH CAQ H6 CONECT CAQ 3 CAS CBF H7 CONECT CBF 3 CAP CAQ NBA CONECT NBA 3 CBF CBK H8 CONECT CBK 3 NBA NAY NAW CONECT NAY 2 CBK CBM CONECT NAW 2 CBK CAJ CONECT CAJ 3 NAW NAX H9 CONECT NAX 2 CAJ CBM CONECT CBM 3 NAY NAX CBO CONECT CBO 3 CBM CAN CBN CONECT CAN 3 CBO CAG H10 CONECT CAG 3 CAN CAI H11 CONECT CAI 3 CAG NAV H12 CONECT NAV 2 CAI CBN CONECT CBN 3 CBO NAV NBB CONECT NBB 3 CBN CBL H13 CONECT CBL 3 NBB CAT CBE CONECT CAT 3 CBL CBG H14 CONECT CBE 3 CBL CAB CAM CONECT CAB 4 CBE H15 H16 H17 CONECT CAM 3 CBE CAO H18 CONECT CAO 3 CAM CBG H19 CONECT CBG 3 CAT CAO NAZ CONECT NAZ 3 CBG CBD H20 CONECT CBD 3 NAZ OAC CBI CONECT OAC 1 CBD CONECT CBI 3 CBD CAU CAK CONECT CAU 3 CBI CBJ H21 CONECT CAK 3 CBI CAH H22 CONECT CAH 3 CAK CAL H23 CONECT CAL 3 CAH CBJ H24 CONECT CBJ 3 CAU CAL CBP CONECT CBP 4 CBJ FAF FAD FAE CONECT FAF 1 CBP CONECT FAD 1 CBP CONECT FAE 1 CBP CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAR CONECT H5 1 CAP CONECT H6 1 CAS CONECT H7 1 CAQ CONECT H8 1 NBA CONECT H9 1 CAJ CONECT H10 1 CAN CONECT H11 1 CAG CONECT H12 1 CAI CONECT H13 1 NBB CONECT H14 1 CAT CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAM CONECT H19 1 CAO CONECT H20 1 NAZ CONECT H21 1 CAU CONECT H22 1 CAK CONECT H23 1 CAH CONECT H24 1 CAL END HET G6I 66 HETNAM G6I N-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl HETNAM 2 G6I }pyridin-2-yl)amino]-4-methylphenyl}-3-(trifluoromethyl HETNAM 3 G6I )benzamide FORMUL G6I C30 H24 F3 N7 O2 RESIDUE G6K 61 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 C9 CONECT C6 4 N5 C7 H6 H7 CONECT C7 4 C6 C8 H8 H9 CONECT C8 4 C7 C9 N10 H10 CONECT C9 4 N5 C8 H11 H12 CONECT N10 3 C8 C11 H13 CONECT C11 3 N10 N12 N33 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C21 CONECT C14 4 C13 N15 H14 H15 CONECT N15 3 C14 C16 C20 CONECT C16 4 N15 C17 H17 H18 CONECT C17 4 C16 O18 H19 H20 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H21 H22 CONECT C20 4 N15 C19 H23 H24 CONECT C21 3 C13 C22 H25 CONECT C22 3 C21 N23 N33 CONECT N23 3 C22 C24 H26 CONECT C24 3 N23 N25 S32 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 H29 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 S32 CONECT S32 2 C24 C31 CONECT N33 2 C11 C22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 N10 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 N23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET G6K 61 HETNAM G6K 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5 HETNAM 2 G6K ,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin- HETNAM 3 G6K 1-yl]propan-1-one FORMUL G6K C22 H28 N8 O2 S1 RESIDUE G6P 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO1P 1 O1P CONECT HO2P 1 O2P END HET G6P 29 HETNAM G6P ALPHA-D-GLUCOSE-6-PHOSPHATE FORMUL G6P C6 H13 O9 P1 RESIDUE G6Q 29 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET G6Q 29 HETNAM G6Q GLUCOSE-6-PHOSPHATE FORMUL G6Q C6 H13 O9 P1 RESIDUE G6S 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 S CONECT S 4 O6 O7 O8 O9 CONECT O7 1 S CONECT O8 1 S CONECT O9 2 S HO9 CONECT O3 2 C3 HO3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT HO1 1 O1 CONECT HO9 1 O9 END HET G6S 28 HETNAM G6S D-GALACTOSE-6-SULFATE FORMUL G6S C6 H12 O9 S1 RESIDUE G6T 50 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 CAL CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 CAS CONECT N9 2 C4 C8 CONECT CAL 4 O6 CAM HAL HALA CONECT CAM 4 CAL CAN CAR HAM CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAM CAQ HAR HARA CONECT CAS 3 C8 CAT CAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX SAY CONECT CAX 3 CAS CAW HAX CONECT SAY 4 CAW OAZ NBA OBB CONECT OAZ 1 SAY CONECT NBA 3 SAY HNBA HNBB CONECT OBB 1 SAY CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN7 1 N7 CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT HNBA 1 NBA CONECT HNBB 1 NBA END HET G6T 50 HETNAM G6T 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenes HETNAM 2 G6T ulfonamide FORMUL G6T C18 H22 N6 O3 S1 RESIDUE G6X 72 CONECT C1 3 C2 C42 H1 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O18 H3 CONECT C4 4 C3 C41 H4 H4A CONECT O5 2 C13 C41 CONECT C6 3 C7 C13 O17 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C15 H8 CONECT C9 4 N10 C15 H9 H9A CONECT N10 3 C9 C11 C19 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C42 H12 H12A CONECT C13 3 O5 C6 C14 CONECT C14 3 C13 C15 C42 CONECT C15 3 C8 C9 C14 CONECT C16 4 O17 H16 H16A H16B CONECT O17 2 C6 C16 CONECT O18 2 C3 HO18 CONECT C19 4 N10 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 N25 H24 H24A CONECT N25 3 C24 C26 S33 CONECT C26 3 N25 C27 O34 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 S33 CONECT S33 4 N25 C32 O35 O36 CONECT O34 1 C26 CONECT O35 1 S33 CONECT O36 1 S33 CONECT C41 4 C4 O5 C42 H41 CONECT C42 4 C1 C12 C14 C41 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H41 1 C41 END HET G6X 72 HETSYN G6X 2-[6-[(4aS,6R,8aS)-4a,5,9,10-tetrahydro-6-hydroxy-3-met HETSYN 2 G6X hoxy-6H-benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]he HETSYN 3 G6X xyl]-1,2-benzisothiazol-3(2H)-one 1,1-dioxide HETNAM G6X 2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahy HETNAM 2 G6X dro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl HETNAM 3 G6X ]hexyl}-1,2-benzisothiazol-3(2H)-one 1,1-dioxide FORMUL G6X C29 H34 N2 O6 S1 RESIDUE G72 85 CONECT C1 4 O1 C2 C10 H1 CONECT F1 1 C26 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT F2 1 C26 CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT F3 1 C26 CONECT O3 2 C24 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT F4 1 C25 CONECT O4 2 C30 HO4 CONECT C5 3 C4 C6 C10 CONECT F5 1 C25 CONECT C6 3 C5 C7 H6 CONECT F6 1 C25 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 4 C1 C5 H10 H10A CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C20 4 C17 C21 C27 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 2 C21 C23 CONECT C23 2 C22 C24 CONECT C24 4 O3 C23 C25 C26 CONECT C25 4 F4 F5 F6 C24 CONECT C26 4 F1 F2 F3 C24 CONECT C27 4 C20 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 O4 C29 C31 C32 CONECT C31 4 C30 H31 H31A H31B CONECT C32 4 C30 H32 H32A H32B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET G72 85 HETSYN G72 1,25-dihydroxy-20S-21(3-trideuteromethyl-3-hydroxy-4,4, HETSYN 2 G72 4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-chole HETSYN 3 G72 calciferol (Gemini-0072) HETNAM G72 (1R,3R,7E,17beta)-17-[(1S)-6,6,6-trifluoro-5-hydroxy-1- HETNAM 2 G72 (4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn- HETNAM 3 G72 1-yl]-9,10-secoestra-5,7-diene-1,3-diol FORMUL G72 C31 H44 F6 O4 RESIDUE G73 52 CONECT C01 4 O02 H1 H2 H3 CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C06 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C08 H5 CONECT C06 3 C03 C07 H6 CONECT C07 3 C06 C08 H7 CONECT C08 3 C05 C07 N09 CONECT N09 3 C08 C10 H8 CONECT C10 3 N09 N11 C28 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N26 CONECT N13 3 C12 C14 H9 CONECT C14 3 N13 C15 C24 CONECT C15 3 C14 C16 C17 CONECT C16 4 C15 H10 H11 H12 CONECT C17 3 C15 C18 H13 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 C21 H16 CONECT C21 2 C20 N22 CONECT N22 1 C21 CONECT C23 3 C18 C24 H18 CONECT C24 3 C14 C23 C25 CONECT C25 4 C24 H19 H20 H21 CONECT N26 2 C12 C27 CONECT C27 3 N26 C28 N31 CONECT C28 3 C10 C27 N29 CONECT N29 3 C28 C30 H22 CONECT C30 3 N29 N31 H23 CONECT N31 2 C27 C30 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 N09 CONECT H9 1 N13 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C19 CONECT H16 1 C20 CONECT H18 1 C23 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 N29 CONECT H23 1 C30 END HET G73 52 HETNAM G73 (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}am HETNAM 2 G73 ino)-3,5-dimethylphenyl]prop-2-enenitrile FORMUL G73 C23 H21 N7 O1 RESIDUE G74 51 CONECT O88 1 C84 CONECT C84 3 O88 O86 C82 CONECT O86 2 C84 C3 CONECT C3 4 O86 C5 H31C H32C CONECT C5 4 C3 H51C H52C H53C CONECT C82 4 C84 C63 H821 H822 CONECT C63 4 C82 C57 H631 H632 CONECT C57 4 C63 C59 N49 H57 CONECT C59 4 C57 C61 H591 H592 CONECT C61 4 C59 C73 C65 H61 CONECT C73 4 C61 C71 H731 H732 CONECT C71 4 C73 N69 H711 H712 CONECT N69 3 C71 C65 H69 CONECT C65 3 C61 N69 O66 CONECT O66 1 C65 CONECT N49 3 C57 C39 H49 CONECT C39 3 N49 O47 O37 CONECT O47 1 C39 CONECT O37 2 C39 C1 CONECT C1 4 O37 C2 C4 C6 CONECT C2 4 C1 H21C H22C H23C CONECT C4 4 C1 H41C H42C H43C CONECT C6 4 C1 H61C H62C H63C CONECT H821 1 C82 CONECT H822 1 C82 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H57 1 C57 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H49 1 N49 CONECT H61 1 C61 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H69 1 N69 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 END HET G74 51 HETNAM G74 ETHYL (4R)-4-[(TERT-BUTOXYCARBONYL)AMINO]-5-[(3S)-2-OXO HETNAM 2 G74 PYRROLIDIN-3-YL]PENTANOATE FORMUL G74 C16 H28 N2 O5 RESIDUE G75 72 CONECT O88 1 C84 CONECT C84 3 O88 O86 C82 CONECT O86 2 C84 C3 CONECT C3 4 O86 C5 H31C H32C CONECT C5 4 C3 H51C H52C H53C CONECT C82 4 C84 C63 H821 H822 CONECT C63 4 C82 C57 H631 H632 CONECT C57 4 C63 C59 N49 H57 CONECT C59 4 C57 C61 H591 H592 CONECT C61 4 C59 C65 C73 H61 CONECT C65 3 C61 O66 N69 CONECT O66 1 C65 CONECT N69 3 C65 C71 H69 CONECT C71 4 N69 C73 H711 H712 CONECT C73 4 C61 C71 H731 H732 CONECT N49 3 C57 C39 H49 CONECT C39 3 N49 O47 C37 CONECT O47 1 C39 CONECT C37 4 C39 C41 N33 H37 CONECT C41 4 C37 C51 H411 H412 CONECT C51 3 C41 C55 C53 CONECT C55 3 C51 C11 H55 CONECT C11 3 C55 C9 H11 CONECT C9 3 C11 C7 H9 CONECT C7 3 C9 C53 H7 CONECT C53 3 C51 C7 H53 CONECT N33 3 C37 C31 H33 CONECT C31 3 N33 O35 O1 CONECT O35 1 C31 CONECT O1 2 C31 C1 CONECT C1 4 O1 C2 H11C H12C CONECT C2 3 C1 C4 C10 CONECT C4 3 C2 C6 H4 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C12 H8 CONECT C12 3 C8 C10 H12 CONECT C10 3 C2 C12 H10 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H57 1 C57 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H49 1 N49 CONECT H61 1 C61 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H69 1 N69 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H37 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H33 1 N33 CONECT H55 1 C55 CONECT H53 1 C53 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H12 1 C12 END HET G75 72 HETNAM G75 ETHYL (4R)-4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}A HETNAM 2 G75 MINO)-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE FORMUL G75 C28 H35 N3 O6 RESIDUE G79 87 CONECT C2 3 C3 C7 O39 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H3 CONECT C7 3 C2 C6 H4 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H5 H6 CONECT C13 4 C12 C14 C15 H7 CONECT C14 4 C13 H8 H9 H10 CONECT C15 4 C13 H11 H12 H13 CONECT C16 4 N11 C17 H14 H15 CONECT C17 4 C16 O18 C19 H16 CONECT O18 2 C17 H17 CONECT C19 4 C17 N20 C32 H18 CONECT N20 3 C19 C21 H19 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C31 C44 H20 CONECT C25 4 C26 C44 H21 H22 CONECT C26 4 C25 C27 H23 H24 CONECT C27 4 C26 O28 C31 H25 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 O41 H26 CONECT C30 4 C29 C31 C43 H27 CONECT C31 4 C24 C27 C30 H28 CONECT C32 4 C19 C38 H29 H30 CONECT C33 3 C34 C38 H31 CONECT C34 3 C33 C35 H32 CONECT C35 3 C34 C36 H33 CONECT C36 3 C35 C37 H34 CONECT C37 3 C36 C38 H35 CONECT C38 3 C32 C33 C37 CONECT O39 2 C2 C40 CONECT C40 4 O39 H36 H37 H38 CONECT O41 2 C29 C42 CONECT C42 4 O41 C43 H39 H40 CONECT C43 4 C30 C42 H41 H42 CONECT C44 4 C24 C25 H43 H44 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 O18 CONECT H18 1 C19 CONECT H19 1 N20 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C27 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C31 CONECT H29 1 C32 CONECT H30 1 C32 CONECT H31 1 C33 CONECT H32 1 C34 CONECT H33 1 C35 CONECT H34 1 C36 CONECT H35 1 C37 CONECT H36 1 C40 CONECT H37 1 C40 CONECT H38 1 C40 CONECT H39 1 C42 CONECT H40 1 C42 CONECT H41 1 C43 CONECT H42 1 C43 CONECT H43 1 C44 CONECT H44 1 C44 END HET G79 87 HETNAM G79 (3aR,3bR,4S,7aR,8aS)-decahydrofuro[2,3-b][1]benzofuran- HETNAM 2 G79 4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl]( HETNAM 3 G79 2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate FORMUL G79 C32 H44 N2 O8 S1 RESIDUE G7K 59 CONECT C01 4 O05 H1 H2 H3 CONECT O05 2 C01 C06 CONECT C06 3 O05 C07 N59 CONECT C07 3 C06 C09 H4 CONECT C09 3 C07 C11 H5 CONECT C11 3 C09 N12 C58 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 S57 CONECT N14 3 C13 C16 H6 CONECT C16 3 N14 C17 N42 CONECT C17 3 C16 C19 H7 CONECT C19 3 C17 N20 C43 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 N42 CONECT N22 3 C21 C24 H8 CONECT C24 4 N22 C26 C39 H9 CONECT C26 4 C24 C29 H10 H11 CONECT C29 4 C26 C32 H12 H13 CONECT C32 4 C29 O34 C36 H14 CONECT O34 2 C32 H15 CONECT C36 4 C32 C39 H16 H17 CONECT C39 4 C24 C36 H18 H19 CONECT N42 2 C16 C21 CONECT C43 4 C19 F44 F45 C46 CONECT F44 1 C43 CONECT F45 1 C43 CONECT C46 3 C43 C47 C55 CONECT C47 3 C46 C49 H20 CONECT C49 3 C47 C51 H21 CONECT C51 3 C49 F52 C53 CONECT F52 1 C51 CONECT C53 3 C51 C55 H22 CONECT C55 3 C46 C53 H23 CONECT S57 2 C13 C58 CONECT C58 3 C11 S57 N59 CONECT N59 2 C06 C58 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C07 CONECT H5 1 C09 CONECT H6 1 N14 CONECT H7 1 C17 CONECT H8 1 N22 CONECT H9 1 C24 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C29 CONECT H13 1 C29 CONECT H14 1 C32 CONECT H15 1 O34 CONECT H16 1 C36 CONECT H17 1 C36 CONECT H18 1 C39 CONECT H19 1 C39 CONECT H20 1 C47 CONECT H21 1 C49 CONECT H22 1 C53 CONECT H23 1 C55 END HET G7K 59 HETNAM G7K trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-meth HETNAM 2 G7K oxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-y HETNAM 3 G7K l}amino)cyclohexanol FORMUL G7K C24 H23 F3 N6 O2 S1 RESIDUE G7M 42 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 CN7 C5 CONECT CN7 4 N7 HN71 HN72 HN73 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN71 1 CN7 CONECT HN72 1 CN7 CONECT HN73 1 CN7 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET G7M 42 HETNAM G7M N7-METHYL-GUANOSINE-5'-MONOPHOSPHATE FORMUL G7M C11 H17 N5 O8 P1 1+ RESIDUE G7P 31 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 H61C H62C CONECT O1 2 C1 HA CONECT O2 2 C2 HB CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT C7 4 C6 P H71C H72C CONECT P 4 C7 O3P O2P O1P CONECT O3P 2 P H3P CONECT O2P 2 P H2P CONECT O1P 1 P CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O1 CONECT H3 1 C3 CONECT HB 1 O2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HC 1 O3 CONECT HD 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET G7P 31 HETNAM G7P 6,7-DIDEOXY-7-PHOSPHONO-BETA-D-GLUCO-HEPTOPYRANOSE FORMUL G7P C7 H15 O8 P1 RESIDUE G7X 70 CONECT CAN 3 CAO CAM HAN CONECT CAO 3 CAN CAY HAO CONECT CAY 3 CAO CAZ CAX CONECT CAZ 4 CAY HAZ1 HAZ2 HAZ3 CONECT CAX 3 CAY CAW HAX CONECT CAW 3 CAX CAM HAW CONECT CAM 3 CAN CAW CAL CONECT CAL 3 CAM OAV NAK CONECT OAV 1 CAL CONECT NAK 3 CAL CAU CAJ CONECT CAU 4 NAK CBC HAU1 HAU2 CONECT CBC 4 CAU CBD HBC1 HBC2 CONECT CBD 4 CBC NBE HBD1 HBD2 CONECT NBE 3 CBD HBE1 HBE2 CONECT CAJ 4 NAK CAB CAI HAJ CONECT CAB 4 CAJ CAA CAC HAB CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAC 4 CAB HAC1 HAC2 HAC3 CONECT CAI 3 CAJ NAH NAT CONECT NAH 2 CAI CAG CONECT CAG 3 NAH CAF CAR CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CLD CAP CONECT CLD 1 CAE CONECT CAP 3 CAE CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAG CAQ CAS CONECT CAS 3 CAR OBA NAT CONECT OBA 1 CAS CONECT NAT 3 CAI CAS CBB CONECT CBB 4 NAT CBG HBB1 HBB2 CONECT CBG 3 CBB CBH CBF CONECT CBH 3 CBG CBK HBH CONECT CBK 3 CBH CBJ HBK CONECT CBJ 3 CBK CBI HBJ CONECT CBI 3 CBJ CBF HBI CONECT CBF 3 CBG CBI HBF CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAJ 1 CAJ CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 NBE CONECT HBE2 1 NBE CONECT HAB 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAF 1 CAF CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBH 1 CBH CONECT HBF 1 CBF CONECT HBK 1 CBK CONECT HBJ 1 CBJ CONECT HBI 1 CBI END HET G7X 70 HETNAM G7X ISPINESIB MESILATE FORMUL G7X C30 H33 Cl1 N4 O2 RESIDUE G80 76 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT C1 4 C2 C9 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 O1 C2 C4 CONECT C4 4 C3 C5 C9 H4 CONECT C5 4 C4 C6 C14 C15 CONECT C6 4 C5 C7 C16 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C1 C4 C8 C10 CONECT C10 4 C9 C11 C17 H10 CONECT C11 4 O2 C10 C12 H11 CONECT C12 4 C11 C13 C18 C19 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C5 C13 O3 H14 CONECT C15 4 C5 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT C17 4 C10 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 3 C12 C20 H19 CONECT C20 3 C19 H201 H202 CONECT O3 2 C14 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 4 C21 S1 H221 H222 CONECT S1 2 C22 C23 CONECT C23 4 S1 C24 C26 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N1 H251 H252 CONECT C27 4 C26 N1 H271 H272 CONECT C26 4 C23 C27 H261 H262 CONECT N1 3 C25 C27 HN1 CONECT HO2 1 O2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HN1 1 N1 END HET G80 76 HETNAM G80 (3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAME HETNAM 2 G80 THYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]AN HETNAM 3 G80 NULEN-8-YL (PIPERIDIN-4-YLTHIO)ACETATE FORMUL G80 C27 H43 N1 O4 S1 RESIDUE G81 71 CONECT O35 1 C31 CONECT C31 3 O35 O1 N33 CONECT O1 2 C31 C1 CONECT C1 4 O1 C2 C4 C6 CONECT C2 4 C1 H21C H22C H23C CONECT C4 4 C1 H41C H42C H43C CONECT C6 4 C1 H61C H62C H63C CONECT N33 3 C31 C37 H33 CONECT C37 4 N33 C41 C39 H37 CONECT C41 4 C37 C51 H411 H412 CONECT C51 3 C41 C53 C55 CONECT C53 3 C51 C7 H53 CONECT C7 3 C53 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C9 C55 H11 CONECT C55 3 C51 C11 H55 CONECT C39 3 C37 O47 N49 CONECT O47 1 C39 CONECT N49 3 C39 C57 H49 CONECT C57 4 N49 C59 C63 H57 CONECT C59 4 C57 C61 H591 H592 CONECT C61 4 C59 C73 C65 H61 CONECT C73 4 C61 C71 H731 H732 CONECT C71 4 C73 N69 H711 H712 CONECT N69 3 C71 C65 H69 CONECT C65 3 C61 N69 O66 CONECT O66 1 C65 CONECT C63 4 C57 C82 H631 H632 CONECT C82 4 C63 C84 H821 H822 CONECT C84 3 C82 O88 O86 CONECT O88 1 C84 CONECT O86 2 C84 C3 CONECT C3 4 O86 C5 H31C H32C CONECT C5 4 C3 H51C H52C H53C CONECT H33 1 N33 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H37 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H49 1 N49 CONECT H57 1 C57 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H61 1 C61 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H69 1 N69 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 END HET G81 71 HETNAM G81 ETHYL (4R)-4-{[N-(TERT-BUTOXYCARBONYL)-L-PHENYLALANYL]A HETNAM 2 G81 MINO}-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE FORMUL G81 C25 H37 N3 O6 RESIDUE G82 100 CONECT O88 1 C84 CONECT C84 3 O88 O86 C82 CONECT O86 2 C84 C3 CONECT C3 4 O86 C5 H31C H32C CONECT C5 4 C3 H51C H52C H53C CONECT C82 4 C84 C63 H821 H822 CONECT C63 4 C82 C57 H631 H632 CONECT C57 4 C63 C59 N49 H57 CONECT C59 4 C57 C61 H591 H592 CONECT C61 4 C59 C73 C65 H61 CONECT C73 4 C61 C71 H731 H732 CONECT C71 4 C73 N69 H711 H712 CONECT N69 3 C71 C65 H69 CONECT C65 3 C61 N69 O66 CONECT O66 1 C65 CONECT N49 3 C57 C39 H49 CONECT C39 3 N49 O47 C37 CONECT O47 1 C39 CONECT C37 4 C39 C41 N33 H37 CONECT C41 4 C37 C51 H411 H412 CONECT C51 3 C41 C55 C53 CONECT C55 3 C51 C11 H55 CONECT C11 3 C55 C9 H11 CONECT C9 3 C11 C7 H9 CONECT C7 3 C9 C53 H7 CONECT C53 3 C51 C7 H53 CONECT N33 3 C37 C31 H33 CONECT C31 3 N33 O35 C23 CONECT O35 1 C31 CONECT C23 4 C31 C25 N21 H23 CONECT C25 4 C23 C15 H251 H252 CONECT C15 4 C25 C14 H151 H152 CONECT C14 3 C15 O2 O1 CONECT O2 2 C14 C29 CONECT C29 4 O2 C45 C43 C12 CONECT C45 4 C29 H451 H452 H453 CONECT C43 4 C29 H431 H432 H433 CONECT C12 4 C29 H121 H122 H123 CONECT O1 1 C14 CONECT N21 3 C23 C17 H21 CONECT C17 3 N21 O19 O15 CONECT O19 1 C17 CONECT O15 2 C17 C13 CONECT C13 4 O15 C4 H131 H132 CONECT C4 3 C13 C2 C6 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C10 H1 CONECT C10 3 C1 C8 H10 CONECT C8 3 C10 C6 H8 CONECT C6 3 C4 C8 H6 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H57 1 C57 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H49 1 N49 CONECT H61 1 C61 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H69 1 N69 CONECT H37 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H33 1 N33 CONECT H55 1 C55 CONECT H53 1 C53 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H21 1 N21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H8 1 C8 END HET G82 100 HETNAM G82 ETHYL (5S,8S,11R)-8-BENZYL-5-(3-TERT-BUTOXY-3-OXOPROPYL HETNAM 2 G82 )-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1 HETNAM 3 G82 -PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE FORMUL G82 C37 H50 N4 O9 RESIDUE G83 97 CONECT O19 1 C17 CONECT C17 3 O19 O15 N21 CONECT O15 2 C17 C13 CONECT C13 4 O15 C4 H131 H132 CONECT C4 3 C13 C6 C2 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C10 H8 CONECT C10 3 C8 C1 H10 CONECT C1 3 C10 C2 H1 CONECT C2 3 C4 C1 H2 CONECT N21 3 C17 C23 H21 CONECT C23 4 N21 C25 C31 H23 CONECT C25 4 C23 C14 H251 H252 CONECT C14 3 C25 O1 O2 CONECT O1 1 C14 CONECT O2 2 C14 C29 CONECT C29 4 O2 C12 C43 C45 CONECT C12 4 C29 H121 H122 H123 CONECT C43 4 C29 H431 H432 H433 CONECT C45 4 C29 H451 H452 H453 CONECT C31 3 C23 O35 N33 CONECT O35 1 C31 CONECT N33 3 C31 C37 H33 CONECT C37 4 N33 C41 C39 H37 CONECT C41 4 C37 C51 H411 H412 CONECT C51 3 C41 C53 C55 CONECT C53 3 C51 C7 H53 CONECT C7 3 C53 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C9 C55 H11 CONECT C55 3 C51 C11 H55 CONECT C39 3 C37 O47 N49 CONECT O47 1 C39 CONECT N49 3 C39 C57 H49 CONECT C57 4 N49 C59 C63 H57 CONECT C59 4 C57 C61 H591 H592 CONECT C61 4 C59 C73 C65 H61 CONECT C73 4 C61 C71 H731 H732 CONECT C71 4 C73 N69 H711 H712 CONECT N69 3 C71 C65 H69 CONECT C65 3 C61 N69 O66 CONECT O66 1 C65 CONECT C63 4 C57 C82 H631 H632 CONECT C82 4 C63 C84 H821 H822 CONECT C84 3 C82 O88 O86 CONECT O88 1 C84 CONECT O86 2 C84 C3 CONECT C3 4 O86 C5 H31C H32C CONECT C5 4 C3 H51C H52C H53C CONECT H21 1 N21 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H33 1 N33 CONECT H37 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H49 1 N49 CONECT H57 1 C57 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H61 1 C61 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H69 1 N69 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 END HET G83 97 HETNAM G83 ETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL) HETNAM 2 G83 -3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1- HETNAM 3 G83 PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE FORMUL G83 C36 H48 N4 O9 RESIDUE G84 109 CONECT C1 3 C2 C8 C10 CONECT C2 3 C1 C4 C18 CONECT C3 4 C5 O86 H3 H3A CONECT C4 4 C2 C6 C13 H4 CONECT C5 4 C3 H5 H5A H5B CONECT C6 3 C4 C8 C22 CONECT C7 3 C9 C53 H7 CONECT C8 3 C1 C6 C19 CONECT C9 3 C7 C11 H9 CONECT C10 3 C1 C15 H10 CONECT C11 3 C9 C55 H11 CONECT C12 4 C29 H12 H12A H12B CONECT C13 4 C4 O15 H13 H13A CONECT C14 4 C25 H14 H14A H14B CONECT C15 3 C10 C16 H15 CONECT O15 2 C13 C17 CONECT C16 3 C15 C18 H16 CONECT C17 3 O15 O19 N21 CONECT C18 3 C2 C16 H18 CONECT C19 3 C8 C20 H19 CONECT O19 1 C17 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT N21 3 C17 C23 HN21 CONECT C22 3 C6 C21 H22 CONECT C23 4 N21 C25 C31 H23 CONECT C25 4 C14 C23 O27 H25 CONECT O27 2 C25 C29 CONECT C29 4 C12 O27 C43 C45 CONECT C31 3 C23 N33 O35 CONECT N33 3 C31 C37 HN33 CONECT O35 1 C31 CONECT C37 4 N33 C39 C41 H37 CONECT C39 3 C37 O47 N49 CONECT C41 4 C37 C51 H41 H41A CONECT C43 4 C29 H43 H43A H43B CONECT C45 4 C29 H45 H45A H45B CONECT O47 1 C39 CONECT N49 3 C39 C57 HN49 CONECT C51 3 C41 C53 C55 CONECT C53 3 C7 C51 H53 CONECT C55 3 C11 C51 H55 CONECT C57 4 N49 C59 C63 H57 CONECT C59 4 C57 C61 H59 H59A CONECT C61 4 C59 C65 C73 H61 CONECT C63 4 C57 C82 H63 H63A CONECT C65 3 C61 O66 N69 CONECT O66 1 C65 CONECT N69 3 C65 C71 HN69 CONECT C71 4 N69 C73 H71 H71A CONECT C73 4 C61 C71 H73 H73A CONECT C82 4 C63 C84 H82 H82A CONECT C84 3 C82 O86 O88 CONECT O86 2 C3 C84 CONECT O88 1 C84 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HN33 1 N33 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT HN49 1 N49 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HN69 1 N69 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H82 1 C82 CONECT H82A 1 C82 END HET G84 109 HETNAM G84 O-tert-butyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-thr HETNAM 2 G84 eonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3- HETNAM 3 G84 yl]pentan-2-yl}-L-phenylalaninamide FORMUL G84 C43 H54 N4 O8 RESIDUE G85 95 CONECT C17 3 O19 O15 N21 CONECT O19 1 C17 CONECT O15 2 C17 C13 CONECT C13 4 O15 C4 H13 H13A CONECT C4 3 C13 C2 C6 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C10 H1 CONECT C10 3 C1 C8 H10 CONECT C8 3 C10 C6 H8 CONECT C6 3 C4 C8 H6 CONECT C31 3 O35 C23 N33 CONECT N21 3 C17 C23 HN21 CONECT O35 1 C31 CONECT C12 4 C29 H12 H12A H12B CONECT C45 4 C29 H45 H45A H45B CONECT C43 4 C29 H43 H43A H43B CONECT C23 4 C31 N21 C25 H23 CONECT C25 4 C23 O27 H25 H25A CONECT C29 4 C12 C45 C43 O27 CONECT O27 2 C25 C29 CONECT N33 3 C31 C37 HN33 CONECT C37 4 N33 C39 C41 H37 CONECT C39 3 C37 O47 N49 CONECT O47 1 C39 CONECT C41 4 C37 C51 H41 H41A CONECT C51 3 C41 C53 C55 CONECT C53 3 C51 C7 H53 CONECT C55 3 C51 C11 H55 CONECT C7 3 C53 C9 H7 CONECT C11 3 C55 C9 H11 CONECT C9 3 C7 C11 H9 CONECT O86 2 C3 C84 CONECT C3 4 O86 C5 H3 H3A CONECT C5 4 C3 H5 H5A H5B CONECT N49 3 C39 C57 HN49 CONECT C57 4 N49 C59 C63 H57 CONECT C59 4 C57 C61 H59 H59A CONECT C61 4 C59 C65 C73 H61 CONECT C63 4 C57 C82 H63 H63A CONECT C65 3 C61 O66 N69 CONECT O66 1 C65 CONECT N69 3 C65 C71 HN69 CONECT C71 4 N69 C73 H71 H71A CONECT C73 4 C61 C71 H73 H73A CONECT C82 4 C63 C84 H82 H82A CONECT C84 3 O86 C82 O88 CONECT O88 1 C84 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H6 1 C6 CONECT HN21 1 N21 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN33 1 N33 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HN49 1 N49 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HN69 1 N69 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H82 1 C82 CONECT H82A 1 C82 END HET G85 95 HETNAM G85 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5- HETNAM 2 G85 ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}- HETNAM 3 G85 L-phenylalaninamide FORMUL G85 C35 H48 N4 O8 RESIDUE G86 97 CONECT C1 4 C13 H1 H1A H1B CONECT C2 4 C13 H2 H2A H2B CONECT C3 4 C5 O86 H3 H3A CONECT C4 4 C13 H4 H4A H4B CONECT C5 4 C3 H5 H5A H5B CONECT C7 3 C9 C53 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C9 C55 H11 CONECT C12 4 C29 H12 H12A H12B CONECT C13 4 C1 C2 C4 O15 CONECT C14 4 C25 H14 H14A H14B CONECT O15 2 C13 C17 CONECT C17 3 O15 O19 N21 CONECT O19 1 C17 CONECT N21 3 C17 C23 HN21 CONECT C23 4 N21 C25 C31 H23 CONECT C25 4 C14 C23 O27 H25 CONECT O27 2 C25 C29 CONECT C29 4 C12 O27 C43 C45 CONECT C31 3 C23 N33 O35 CONECT N33 3 C31 C37 HN33 CONECT O35 1 C31 CONECT C37 4 N33 C39 C41 H37 CONECT C39 3 C37 O47 N49 CONECT C41 4 C37 C51 H41 H41A CONECT C43 4 C29 H43 H43A H43B CONECT C45 4 C29 H45 H45A H45B CONECT O47 1 C39 CONECT N49 3 C39 C57 HN49 CONECT C51 3 C41 C53 C55 CONECT C53 3 C7 C51 H53 CONECT C55 3 C11 C51 H55 CONECT C57 4 N49 C59 C63 H57 CONECT C59 4 C57 C61 H59 H59A CONECT C61 4 C59 C65 C73 H61 CONECT C63 4 C57 C82 H63 H63A CONECT C65 3 C61 O66 N69 CONECT O66 1 C65 CONECT N69 3 C65 C71 HN69 CONECT C71 4 N69 C73 H71 H71A CONECT C73 4 C61 C71 H73 H73A CONECT C82 4 C63 C84 H82 H82A CONECT C84 3 C82 O86 O88 CONECT O86 2 C3 C84 CONECT O88 1 C84 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN21 1 N21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HN33 1 N33 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT HN49 1 N49 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HN69 1 N69 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H82 1 C82 CONECT H82A 1 C82 END HET G86 97 HETNAM G86 N-(tert-butoxycarbonyl)-O-tert-butyl-L-threonyl-N-{(2R) HETNAM 2 G86 -5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-y HETNAM 3 G86 l}-L-phenylalaninamide FORMUL G86 C33 H52 N4 O8 RESIDUE G88 25 CONECT O6 1 C6 CONECT C6 3 O6 O7 C5 CONECT O7 2 C6 H7 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 4 C5 C2 H4C1 H4C2 CONECT C2 4 C4 C3 C1 H2 CONECT C3 3 C2 O5 O4 CONECT O5 2 C3 H5 CONECT O4 1 C3 CONECT C1 4 C2 P1 H1C1 H1C2 CONECT P1 4 C1 O2 O3 O1 CONECT O2 1 P1 CONECT O3 2 P1 H3 CONECT O1 2 P1 H1 CONECT H7 1 O7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H5 1 O5 CONECT H3 1 O3 CONECT H1 1 O1 END HET G88 25 HETNAM G88 (2S)-2-(PHOSPHONOMETHYL)PENTANEDIOIC ACID FORMUL G88 C6 H11 O7 P1 RESIDUE G89 80 CONECT C21 3 O22 O23 N20 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 O27 C30 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 O41 H29 CONECT C30 4 C26 C29 C31 H30 CONECT C31 4 C24 C30 H31 H31A CONECT O41 2 C29 HO41 CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C4 3 C5 C3 H4 CONECT C7 3 C6 C2 H7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 O39 CONECT O39 2 C2 C40 CONECT C40 4 O39 H40 H40A H40B CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO41 1 O41 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 END HET G89 80 HETNAM G89 (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]fura HETNAM 2 G89 n-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl HETNAM 3 G89 ](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate FORMUL G89 C29 H40 N2 O8 S1 RESIDUE G8M 23 CONECT CD 3 OE1 OE2 CG CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT CG 4 CD CB C7 HG2 CONECT C 3 OXT O CA CONECT OXT 2 C HXT CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA H2 H1 CONECT CB 4 CG CA C6 HB2 CONECT C6 4 CB C7 H9 H10 CONECT C7 4 CG C6 H11 H12 CONECT HE2 1 OE2 CONECT HG2 1 CG CONECT HXT 1 OXT CONECT HA 1 CA CONECT H2 1 N CONECT H1 1 N CONECT HB2 1 CB CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 END HET G8M 23 HETSYN G8M (2S,1'R,2'S)-2-(2'-carboxycyclobutyl)glycine HETNAM G8M (1S,2R)-2-[(S)-amino(carboxy)methyl]cyclobutanecarboxyl HETNAM 2 G8M ic acid FORMUL G8M C7 H11 N1 O4 RESIDUE G8S 83 CONECT CL 1 CBE CONECT CAA 4 NBM HAA HAAA HAAB CONECT CAB 4 NBM HAB HABA HABB CONECT CAC 4 NBN HAC HACA HACB CONECT CAE 3 CAO CBE HAE CONECT CAF 3 CAP CBE HAF CONECT CAG 3 CAK CBF HAG CONECT CAH 3 CAL CBF HAH CONECT CAI 3 CAM CBG HAI CONECT CAJ 3 CAN CBG HAJ CONECT CAK 3 CAG CBH HAK CONECT CAL 3 CAH CBH HAL CONECT CAM 3 CAI CBI HAM CONECT CAN 3 CAJ CBI HAN CONECT CAO 3 CAE CBK HAO CONECT CAP 3 CAF CBK HAP CONECT CAQ 3 CAU CBJ HAQ CONECT CAR 3 CAV CBJ HAR CONECT CAS 3 CAW CBL HAS CONECT CAT 3 CAX CBL HAT CONECT CAU 3 CAQ NBO HAU CONECT CAV 3 CAR NBO HAV CONECT CAW 3 CAS NBP HAW CONECT CAX 3 CAT NBP HAX CONECT CAY 4 CAZ CBA HAY HAYA CONECT CAZ 4 CAY CBB HAZ HAZA CONECT CBA 4 CAY CBF HBA HBAA CONECT CBB 4 CAZ CBG HBB HBBA CONECT CBC 4 CBH NBO HBC HBCA CONECT CBD 4 CBI NBP HBD HBDA CONECT CBE 3 CL CAE CAF CONECT CBF 3 CAG CAH CBA CONECT CBG 3 CAI CAJ CBB CONECT CBH 3 CAK CAL CBC CONECT CBI 3 CAM CAN CBD CONECT CBJ 3 CAQ CAR NBM CONECT CBK 3 CAO CAP NBN CONECT CBL 3 CAS CAT NBN CONECT NBM 3 CAA CAB CBJ CONECT NBN 3 CAC CBK CBL CONECT NBO 3 CAU CAV CBC CONECT NBP 3 CAW CAX CBD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD END HET G8S 83 HETNAM G8S 4-[(4-chlorophenyl)(methyl)amino]-1-{4-[4-(4-{[4-(dimet HETNAM 2 G8S hylamino)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyr HETNAM 3 G8S idinium FORMUL G8S C37 H41 Cl1 N4 2+ RESIDUE G8U 44 CONECT C1 4 F1 F2 F3 O29 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT C4 3 C5 C9 O29 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 O10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT O10 2 C6 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C22 CONECT C18 3 C17 C19 O23 CONECT C19 3 C18 C20 CL CONECT C20 3 C19 C27 N28 CONECT C22 3 C17 C24 N28 CONECT O23 2 C18 H23 CONECT C24 4 C22 O25 H241 H242 CONECT O25 2 C24 H25 CONECT CL 1 C19 CONECT C27 4 C20 H271 H272 H273 CONECT N28 2 C20 C22 CONECT O29 2 C1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H23 1 O23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 END HET G8U 44 HETNAM G8U 3-chloro-6-(hydroxymethyl)-2-methyl-5-{4-[3-(trifluorom HETNAM 2 G8U ethoxy)phenoxy]phenyl}pyridin-4-ol FORMUL G8U C20 H15 Cl1 F3 N1 O4 RESIDUE G8V 33 CONECT CAA 4 NBM HAA HAAA HAAB CONECT CAB 4 NBM HAB HABA HABB CONECT CAG 3 CAK CBF HAG CONECT CAH 3 CAL CBF HAH CONECT CAK 3 CAG CBH HAK CONECT CAL 3 CAH CBH HAL CONECT CAQ 3 CAU CBJ HAQ CONECT CAR 3 CAV CBJ HAR CONECT CAU 3 CAQ NBO HAU CONECT CAV 3 CAR NBO HAV CONECT CBC 4 CBH NBO HBC HBCA CONECT CBF 3 CAG CAH HBF CONECT CBH 3 CAK CAL CBC CONECT CBJ 3 CAQ CAR NBM CONECT NBM 3 CAA CAB CBJ CONECT NBO 3 CAU CAV CBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBF 1 CBF END HET G8V 33 HETNAM G8V 1-benzyl-4-(dimethylamino)pyridinium FORMUL G8V C14 H17 N2 1+ RESIDUE G90 52 CONECT N1 1 C12 CONECT C12 2 N1 C7 CONECT C7 3 C12 C6 C8 CONECT C6 3 C7 C11 O2 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT O2 2 C6 C5 CONECT C5 4 O2 C4 H51C H52C CONECT C4 4 C5 O1 C3 H4 CONECT O1 2 C4 H1 CONECT C3 4 C4 N H31C H32C CONECT N 3 C3 CA H CONECT CA 4 N C1 C2 CB CONECT C1 4 CA H11C H12C H13C CONECT C2 4 CA H21C H22C H23C CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HE1 CONECT CD1 3 CG NE1 HD1 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H4 1 C4 CONECT H1 1 O1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H 1 N CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HE1 1 NE1 END HET G90 52 HETSYN G90 BUCINDOLOL HETNAM G90 2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amin HETNAM 2 G90 o]-2-oxidanyl-propoxy]benzenecarbonitrile FORMUL G90 C22 H25 N3 O2 RESIDUE G93 58 CONECT C3 2 C2 C4 CONECT N2 3 C15 C13 C12 CONECT N3 2 C1 C15 CONECT C2 3 C3 N1 C1 CONECT O2 2 C9 C10 CONECT N1 2 C2 C8 CONECT C1 3 N3 C2 C12 CONECT N6 3 C17 HN6 HN6A CONECT C17 3 N6 N5 C16 CONECT N5 2 C17 O3 CONECT O3 2 N5 N4 CONECT N4 2 O3 C16 CONECT C16 3 C17 N4 C15 CONECT C15 3 N2 N3 C16 CONECT C13 4 N2 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C4 2 C3 C5 CONECT C5 4 C4 C7 C6 O1 CONECT C7 4 C5 H7 H7A H7B CONECT C6 4 C5 H6 H6A H6B CONECT O1 2 C5 HO1 CONECT C12 3 N2 C1 C9 CONECT C9 3 O2 C12 C8 CONECT C8 3 N1 C9 H8 CONECT C10 4 O2 C11 H10 H10A CONECT C11 4 C10 C18 C21 H11 CONECT C18 4 C11 N7 H18 H18A CONECT N7 3 C18 C19 HN7 CONECT C19 4 N7 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C11 C20 H21 H21A CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO1 1 O1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN7 1 N7 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 END HET G93 58 HETNAM G93 4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-pip HETNAM 2 G93 eridin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-me HETNAM 3 G93 thylbut-3-yn-2-ol FORMUL G93 C21 H27 N7 O3 RESIDUE G95 44 CONECT C1 4 C2 N1 H1 H1A CONECT C2 4 C1 C15 N2 H2 CONECT C3 3 C4 O1 N2 CONECT C4 3 C3 C5 S1 CONECT C5 3 C4 C6 H5 CONECT C9 3 C10 C8 H9 CONECT C10 3 C9 N3 H10 CONECT C8 3 C9 C7 C14 CONECT C7 3 C8 C6 S1 CONECT C6 3 C5 C7 H6 CONECT S1 2 C4 C7 CONECT O1 1 C3 CONECT N1 3 C1 HN1 HN1A CONECT C12 3 C13 N4 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C8 C13 C11 CONECT C15 3 C2 C16 C20 CONECT N2 3 C2 C3 HN2 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT N3 2 C10 C11 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C11 3 C14 N3 N4 CONECT N4 3 C12 C11 HN4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN4 1 N4 END HET G95 44 HETNAM G95 N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyri HETNAM 2 G95 din-4-yl)thiophene-2-carboxamide FORMUL G95 C20 H18 N4 O1 S1 RESIDUE G96 61 CONECT N1 2 C9 O2 CONECT N3 3 C8 HN3 HN3A CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 4 O1 C23 H7 H7A CONECT C8 3 N3 C9 N2 CONECT C10 3 N4 C11 O1 CONECT C13 2 C17 C12 CONECT C15 3 C14 N5 C11 CONECT C17 2 C13 C18 CONECT C20 4 C18 H20 H20A H20B CONECT C21 4 C22 N5 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT C24 4 C23 C1 H24 H24A CONECT O3 2 C18 HO3 CONECT C18 4 C17 C20 O3 C19 CONECT C19 4 C18 H19 H19A H19B CONECT C12 3 C13 N4 C14 CONECT N4 2 C10 C12 CONECT C14 3 C15 C12 N6 CONECT N6 2 C14 C16 CONECT C16 3 N6 N5 C9 CONECT N5 3 C15 C21 C16 CONECT C9 3 N1 C8 C16 CONECT O2 2 N1 N2 CONECT N2 2 C8 O2 CONECT C11 3 C10 C15 H11 CONECT O1 2 C7 C10 CONECT C23 4 C7 C24 N7 H23 CONECT N7 3 C23 HN7 HN7A CONECT C1 3 C6 C24 C2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO3 1 O3 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H11 1 C11 CONECT H23 1 C23 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H3 1 C3 CONECT H2 1 C2 END HET G96 61 HETNAM G96 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3- HETNAM 2 G96 phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl HETNAM 3 G96 ]-2-methylbut-3-yn-2-ol FORMUL G96 C24 H27 N7 O3 RESIDUE G97 43 CONECT CAH 3 CAE CAW HAH CONECT CAE 3 CAH CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAI HAF CONECT CAI 3 CAF CAW HAI CONECT CAW 3 CAH CAI C2 CONECT C2 3 CAW N1 N3 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 CAM C5 CONECT CAM 3 C4 CAU HAM CONECT CAU 3 CAM NAQ CAK CONECT NAQ 3 CAU CAT HNAQ CONECT CAT 3 NAQ OAB CAC CONECT OAB 1 CAT CONECT CAC 3 CAT CAA HAC CONECT CAA 3 CAC HAA HAAA CONECT CAK 3 CAU CAL HAK CONECT CAL 3 CAK C5 HAL CONECT C5 3 C4 CAL C6 CONECT C6 3 N1 C5 NAR CONECT NAR 3 C6 CAV HNAR CONECT CAV 3 NAR CAJ NAN CONECT CAJ 3 CAV CAG HAJ CONECT CAG 3 CAJ NAS HAG CONECT NAS 3 CAG NAN HNAS CONECT NAN 2 CAV NAS CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HNAQ 1 NAQ CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAR 1 NAR CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HNAS 1 NAS END HET G97 43 HETSYN G97 N-(4-(1H-pyrazol-3-ylamino)-2-phenylquinazolin-7-yl)acr HETSYN 2 G97 ylamide HETNAM G97 N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]pro HETNAM 2 G97 p-2-enamide FORMUL G97 C20 H16 N6 O1 RESIDUE G98 63 CONECT N1 2 C3 C1 CONECT N3 2 C4 C5 CONECT C4 3 N3 N2 C9 CONECT C5 3 N3 C6 C3 CONECT C6 3 C5 C2 N2 CONECT C7 4 C8 N2 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C10 3 C9 N6 N5 CONECT C13 4 C15 O2 C14 C12 CONECT C15 4 C13 H15 H15A H15B CONECT C17 4 C16 C18 H17 H17A CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C19 C23 H24 CONECT O2 2 C13 HO2 CONECT C14 4 C13 H14 H14A H14B CONECT C12 2 C13 C11 CONECT C11 2 C12 C3 CONECT C3 3 N1 C5 C11 CONECT C1 3 N1 O3 C2 CONECT O3 2 C1 C16 CONECT C16 4 C17 O3 C19 H16 CONECT C19 3 C20 C24 C16 CONECT C23 3 C22 C24 H23 CONECT C18 4 C17 N7 H18 H18A CONECT N7 3 C18 HN7 HN7A CONECT C2 3 C6 C1 H2 CONECT N2 3 C4 C6 C7 CONECT C9 3 C4 C10 N4 CONECT N6 3 C10 HN6 HN6A CONECT N5 3 C10 O1 HN5 CONECT O1 2 N5 N4 CONECT N4 3 C9 O1 HN4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HO2 1 O2 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H23 1 C23 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN5 1 N5 CONECT HN4 1 N4 END HET G98 63 HETNAM G98 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S HETNAM 2 G98 )-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c] HETNAM 3 G98 pyridin-4-yl]-2-methylbut-3-yn-2-ol FORMUL G98 C24 H29 N7 O3 RESIDUE G9A 15 CONECT O2 1 C4 CONECT C4 3 O2 O1 C1 CONECT O1 2 C4 H1 CONECT C1 4 C4 C2 H2 H3 CONECT C2 3 C1 C3 H4 CONECT C3 3 C2 C5 H5 CONECT C5 3 C3 O4 O3 CONECT O4 1 C5 CONECT O3 2 C5 H6 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 O3 END HET G9A 15 HETSYN G9A Glutaconic acid HETNAM G9A (2E)-pent-2-enedioic acid FORMUL G9A C5 H6 O4 RESIDUE G9D 37 CONECT N11 3 CAH CAI CAJ CONECT N12 2 N13 CAO CONECT N13 3 N12 CAP HN13 CONECT N14 3 CAE CAQ HN14 CONECT OAA 1 CAP CONECT CAB 3 CAC CAD HAB CONECT CAC 3 CAB CAQ HAC CONECT CAD 3 CAB CAS HAD CONECT CAE 3 N14 CAR HAE CONECT CAF 4 CAH OAN HAF HAFA CONECT CAG 4 CAI OAN HAG HAGA CONECT CAH 4 N11 CAF HAH HAHA CONECT CAI 4 N11 CAG HAI HAIA CONECT CAJ 4 N11 CAO HAJ HAJA CONECT OAN 2 CAF CAG CONECT CAO 3 N12 CAJ CAR CONECT CAP 3 N13 OAA CAS CONECT CAQ 3 N14 CAC CAT CONECT CAR 3 CAE CAO CAT CONECT CAS 3 CAD CAP CAT CONECT CAT 3 CAQ CAR CAS CONECT HN13 1 N13 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HN14 1 N14 END HET G9D 37 HETNAM G9D 3-(morpholin-4-ylmethyl)-1,5-dihydro-6H-[1,2]diazepino[ HETNAM 2 G9D 4,5,6-cd]indol-6-one FORMUL G9D C15 H16 N4 O2 RESIDUE G9F 51 CONECT N11 3 CAA CAB CAN CONECT N12 2 CAW CAX CONECT N13 3 CAO CAW CAY CONECT N14 3 CAL CAS HN14 CONECT CAA 4 N11 HAA HAAA HAAB CONECT CAB 4 N11 HAB HABA HABB CONECT OAC 1 CAS CONECT CAD 3 CAE CAJ HAD CONECT CAE 3 CAD CAV HAE CONECT CAF 3 CAH CAT HAF CONECT CAG 3 CAI CAT HAG CONECT CAH 3 CAF CAU HAH CONECT CAI 3 CAG CAU HAI CONECT CAJ 3 CAD CAX HAJ CONECT CAK 4 CAM CAN HAK HAKA CONECT CAL 4 N14 CAO HAL HALA CONECT CAM 4 CAK OAR HAM HAMA CONECT CAN 4 N11 CAK HAN HANA CONECT CAO 4 N13 CAL HAO HAOA CONECT OAR 2 CAM CAT CONECT CAS 3 N14 OAC CAV CONECT CAT 3 CAF CAG OAR CONECT CAU 3 CAH CAI CAW CONECT CAV 3 CAE CAS CAY CONECT CAW 3 N12 N13 CAU CONECT CAX 3 N12 CAJ CAY CONECT CAY 3 N13 CAV CAX CONECT HN14 1 N14 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO END HET G9F 51 HETSYN G9F 1-[4-(3-Dimethylamino-propoxy)-phenyl]-8,9-dihydro-7H-2 HETSYN 2 G9F ,7,9a-triaza-benzo[cd]azulen-6 HETNAM G9F 2-{4-[3-(dimethylamino)propoxy]phenyl}-5,6-dihydroimida HETNAM 2 G9F zo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one FORMUL G9F C21 H24 N4 O2 RESIDUE G9G 40 CONECT N11 3 CAA CAI CAJ CONECT N12 3 CAK CAL CAO CONECT N13 3 CAP CAQ HN13 CONECT N14 2 CAO CAT CONECT CAA 4 N11 HAA HAAA HAAB CONECT OAB 1 CAP CONECT CAC 3 CAD CAF HAC CONECT CAD 3 CAC CAG HAD CONECT CAE 3 CAH CAO HAE CONECT CAF 3 CAC CAR HAF CONECT CAG 3 CAD CAS HAG CONECT CAH 3 CAE CAQ HAH CONECT CAI 4 N11 CAK HAI HAIA CONECT CAJ 4 N11 CAL HAJ HAJA CONECT CAK 4 N12 CAI HAK HAKA CONECT CAL 4 N12 CAJ HAL HALA CONECT CAO 3 N12 N14 CAE CONECT CAP 3 N13 OAB CAR CONECT CAQ 3 N13 CAH CAT CONECT CAR 3 CAF CAP CAS CONECT CAS 3 CAG CAR CAT CONECT CAT 3 N14 CAQ CAS CONECT HN13 1 N13 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET G9G 40 HETNAM G9G 2-(4-methylpiperazin-1-yl)benzo[c][1,5]naphthyridin-6(5 HETNAM 2 G9G H)-one FORMUL G9G C17 H18 N4 O1 RESIDUE G9H 34 CONECT N11 3 CAA CAB CAI CONECT N12 2 CAN CAO CONECT N13 3 CAH CAN CAP CONECT N14 3 CAG CAL HN14 CONECT CAA 4 N11 HAA HAAA HAAB CONECT CAB 4 N11 HAB HABA HABB CONECT OAC 1 CAL CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAM HAE CONECT CAF 3 CAD CAO HAF CONECT CAG 4 N14 CAH HAG HAGA CONECT CAH 4 N13 CAG HAH HAHA CONECT CAI 4 N11 CAN HAI HAIA CONECT CAL 3 N14 OAC CAM CONECT CAM 3 CAE CAL CAP CONECT CAN 3 N12 N13 CAI CONECT CAO 3 N12 CAF CAP CONECT CAP 3 N13 CAM CAO CONECT HN14 1 N14 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI END HET G9H 34 HETSYN G9H 1-Dimethylaminomethyl-8,9-dihydro-7H-2,7,9a-triaza-benz HETSYN 2 G9H o[cd]azulen-6-one HETNAM G9H 2-[(dimethylamino)methyl]-5,6-dihydroimidazo[4,5,1-jk][ HETNAM 2 G9H 1,4]benzodiazepin-7(4H)-one FORMUL G9H C13 H16 N4 O1 RESIDUE G9I 54 CONECT N11 3 CAN CAO CAQ CONECT N12 2 CAX CAY CONECT N13 3 CAP CAX CAZ CONECT N14 3 CAK CAT HN14 CONECT OAA 1 CAT CONECT CAB 3 CAC CAH HAB CONECT CAC 3 CAB CAW HAC CONECT CAD 3 CAF CAU HAD CONECT CAE 3 CAG CAU HAE CONECT CAF 3 CAD CAV HAF CONECT CAG 3 CAE CAV HAG CONECT CAH 3 CAB CAY HAH CONECT CAI 4 CAJ CAN HAI HAIA CONECT CAJ 4 CAI CAO HAJ HAJA CONECT CAK 4 N14 CAP HAK HAKA CONECT CAL 4 CAM CAU HAL HALA CONECT CAM 4 CAL CAX HAM HAMA CONECT CAN 4 N11 CAI HAN HANA CONECT CAO 4 N11 CAJ HAO HAOA CONECT CAP 4 N13 CAK HAP HAPA CONECT CAQ 4 N11 CAV HAQ HAQA CONECT CAT 3 N14 OAA CAW CONECT CAU 3 CAD CAE CAL CONECT CAV 3 CAF CAG CAQ CONECT CAW 3 CAC CAT CAZ CONECT CAX 3 N12 N13 CAM CONECT CAY 3 N12 CAH CAZ CONECT CAZ 3 N13 CAW CAY CONECT HN14 1 N14 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ END HET G9I 54 HETSYN G9I 1-[2-(4-Pyrrolidin-1-ylmethyl-phenyl)-ethyl]-8,9-dihydr HETSYN 2 G9I o-7H-2,7,9a-triaza-benzo[cd]azulen-6-one HETNAM G9I 2-{2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl}-5,6-dihydr HETNAM 2 G9I oimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one FORMUL G9I C23 H26 N4 O1 RESIDUE G9L 50 CONECT N11 3 CAL CAM CAN CONECT N12 3 CAO CAP CAR CONECT N13 3 CAT CAV HN13 CONECT OAA 1 CAR CONECT OAB 1 CAV CONECT FAC 1 CAS CONECT CAD 3 CAE CAS HAD CONECT CAE 3 CAD CAW HAE CONECT CAF 3 CAS CAX HAF CONECT CAG 4 CAH CAI HAG HAGA CONECT CAH 4 CAG CAL HAH HAHA CONECT CAI 4 CAG CAM HAI HAIA CONECT CAJ 4 CAN CAR HAJ HAJA CONECT CAK 4 CAO CAT HAK HAKA CONECT CAL 4 N11 CAH HAL HALA CONECT CAM 4 N11 CAI HAM HAMA CONECT CAN 4 N11 CAJ HAN HANA CONECT CAO 4 N12 CAK HAO HAOA CONECT CAP 4 N12 CAU HAP HAPA CONECT CAR 3 N12 OAA CAJ CONECT CAS 3 FAC CAD CAF CONECT CAT 3 N13 CAK CAU CONECT CAU 3 CAP CAT CAW CONECT CAV 3 N13 OAB CAX CONECT CAW 3 CAE CAU CAX CONECT CAX 3 CAF CAV CAW CONECT HN13 1 N13 CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET G9L 50 HETNAM G9L 8-fluoro-2-(3-piperidin-1-ylpropanoyl)-1,3,4,5-tetrahyd HETNAM 2 G9L robenzo[c][1,6]naphthyridin-6(2H)-one FORMUL G9L C20 H24 F1 N3 O2 RESIDUE G9M 57 CONECT C 3 O CA N13 CONECT O 1 C CONECT CA 4 C N12 HA HAA CONECT N11 3 CAM CAN CBB CONECT N12 3 CA CAO CAP CONECT N13 3 C CAV HN13 CONECT N14 3 CAW CAX HN14 CONECT N15 2 CAV CBA CONECT OAB 1 CAW CONECT CAC 3 CAD CAF HAC CONECT CAD 3 CAC CAG HAD CONECT CAE 3 CAH CAV HAE CONECT CAF 3 CAC CAY HAF CONECT CAG 3 CAD CAZ HAG CONECT CAH 3 CAE CAX HAH CONECT CAI 4 CAJ CAM HAI HAIA CONECT CAJ 4 CAI CAN HAJ HAJA CONECT CAK 4 CAO CBB HAK HAKA CONECT CAL 4 CAP CBB HAL HALA CONECT CAM 4 N11 CAI HAM HAMA CONECT CAN 4 N11 CAJ HAN HANA CONECT CAO 4 N12 CAK HAO HAOA CONECT CAP 4 N12 CAL HAP HAPA CONECT CAV 3 N13 N15 CAE CONECT CAW 3 N14 OAB CAY CONECT CAX 3 N14 CAH CBA CONECT CAY 3 CAF CAW CAZ CONECT CAZ 3 CAG CAY CBA CONECT CBA 3 N15 CAX CAZ CONECT CBB 4 N11 CAK CAL HBB CONECT HA 1 CA CONECT HAA 1 CA CONECT HN13 1 N13 CONECT HN14 1 N14 CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HBB 1 CBB END HET G9M 57 HETNAM G9M N-(6-oxo-5,6-dihydrobenzo[c][1,5]naphthyridin-2-yl)-2-( HETNAM 2 G9M 4-pyrrolidin-1-ylpiperidin-1-yl)acetamide FORMUL G9M C23 H27 N5 O2 RESIDUE G9P 33 CONECT N11 3 CAK CAN HN11 CONECT OAA 1 CAN CONECT OAB 2 SAV HOAB CONECT OAC 1 SAV CONECT OAD 1 SAV CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAQ HAF CONECT CAG 3 CAE CAR HAG CONECT CAH 3 CAI CAO HAH CONECT CAI 3 CAH CAP HAI CONECT CAJ 3 CAO CAS HAJ CONECT CAK 4 N11 CAU HAK HAKA CONECT OAM 2 CAP CAQ CONECT CAN 3 N11 OAA CAR CONECT CAO 3 CAH CAJ SAV CONECT CAP 3 CAI OAM CAS CONECT CAQ 3 CAF OAM CAT CONECT CAR 3 CAG CAN CAT CONECT CAS 3 CAJ CAP CAU CONECT CAT 3 CAQ CAR CAU CONECT CAU 4 CAK CAS CAT HAU CONECT SAV 4 OAB OAC OAD CAO CONECT HN11 1 N11 CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAU 1 CAU END HET G9P 33 HETSYN G9P 1,11b-Dihydro-[1]benzopyrano[4,3,2-de]isoquinolin-3(2H) HETSYN 2 G9P -one-10-sulphonic acid HETNAM G9P (11bR)-3-oxo-1,2,3,11b-tetrahydrochromeno[4,3,2-de]isoq HETNAM 2 G9P uinoline-10-sulfonic acid FORMUL G9P C15 H11 N1 O5 S1 RESIDUE GA 1 END HET GA 1 HETNAM GA GALLIUM (III) ION FORMUL GA Ga1 3+ RESIDUE GA0 51 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 HA11 HA12 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CD3 CA3 CONECT CD3 4 N3 CG3 HD31 HD32 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CD3 CB3 HG31 HG32 CONECT C3 3 CA3 O3 NN CONECT O3 1 C3 CONECT NN 3 C3 C4 HNN CONECT C4 3 NN C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C7 C13 H12 CONECT C13 3 C4 C12 H13 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HNN 1 NN CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET GA0 51 HETSYN GA0 GLYCYL-ALANYL-PROLINE-BETA-NAPHTHYLAMIDE HETNAM GA0 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE FORMUL GA0 C20 H24 N4 O3 RESIDUE GA2 31 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 N2 CONECT C4 3 N9 N3 C5 CONECT C8 3 N9 N7 H8 CONECT C4' 4 O4' C2' H4'1 H4'2 CONECT O4' 2 C4' HO4' CONECT C3' 4 O3' C2' H3'1 H3'2 CONECT O3' 2 C3' HO3' CONECT C2' 4 C4' C3' O1' H2' CONECT O1' 2 C2' C1' CONECT C1' 4 O1' N9 H1'1 H1'2 CONECT N9 3 C4 C8 C1' CONECT N3 2 C2 C4 CONECT N2 3 C2 HN21 HN22 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C8 C5 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HO4' 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GA2 31 HETNAM GA2 9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE FORMUL GA2 C9 H13 N5 O4 RESIDUE GA3 47 CONECT O71 2 C7 HO71 CONECT C7 3 O71 O72 C6 CONECT O72 1 C7 CONECT C6 4 C7 C5 C8 H6 CONECT C5 4 C6 C10 C4 H5 CONECT C8 4 C6 C15 C14 C9 CONECT C15 4 C8 C16 H15 H15A CONECT C16 3 C15 C17 C13 CONECT C17 3 C16 H17 H17A CONECT C13 4 C16 C14 O13 C12 CONECT C14 4 C8 C13 H14 H14A CONECT O13 2 C13 HO13 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 4 C8 C11 C10 H9 CONECT C10 4 C5 C9 O92 C1 CONECT O92 2 C10 C19 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 O31 C4 H3 CONECT O31 2 C3 HO31 CONECT C4 4 C5 C3 C18 C19 CONECT C18 4 C4 H18 H18A H18B CONECT C19 3 O92 C4 O91 CONECT O91 1 C19 CONECT HO71 1 O71 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO13 1 O13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO31 1 O31 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET GA3 47 HETSYN GA3 (1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl- HETSYN 2 GA3 8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro- HETSYN 3 GA3 4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carb HETSYN 4 GA3 oxylic acid HETNAM GA3 GIBBERELLIN A3 FORMUL GA3 C19 H22 O6 RESIDUE GA4 48 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O31 C4 H3 CONECT O31 2 C3 HO3 CONECT C4 4 C3 C5 C18 C19 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 C8 H6 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO7 CONECT C8 4 C6 C9 C14 C15 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 O92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C16 H13 CONECT C14 4 C8 C13 H141 H142 CONECT C15 4 C8 C16 H151 H152 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 H171 H172 CONECT C18 4 C4 H181 H182 H183 CONECT C19 3 C4 O91 O92 CONECT O91 1 C19 CONECT O92 2 C10 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O72 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET GA4 48 HETNAM GA4 GIBBERELLIN A4 FORMUL GA4 C19 H24 O5 RESIDUE GA9 44 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL3 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C2 C6 C10 CONECT C12 4 C10 C13 C19 O1 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 BR1 CONECT C16 3 C15 C17 O3 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C12 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 BR2 CONECT C22 3 C21 C23 O4 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O1 2 C1 C12 CONECT O2 1 C1 CONECT O4 2 C22 HO4 CONECT O3 2 C16 HO3 CONECT BR1 1 C15 CONECT BR2 1 C21 CONECT CL3 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO4 1 O4 CONECT HO3 1 O3 END HET GA9 44 HETSYN GA9 4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN HETNAM GA9 3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[D HETNAM 2 GA9 E]ISOCHROMEN-1-ONE FORMUL GA9 C24 H13 Br2 Cl1 O4 RESIDUE GAA 36 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 C12 O1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N1 3 C9 O7 O8 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 N1 CONECT O8 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GAA 36 HETNAM GAA METANITROPHENYL-ALPHA-D-GALACTOSIDE FORMUL GAA C12 H15 N1 O8 RESIDUE GAB 17 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N3 3 C3 HN31 HN32 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET GAB 17 HETSYN GAB GABACULINE HETNAM GAB 3-AMINOBENZOIC ACID FORMUL GAB C7 H7 N1 O2 RESIDUE GAC 89 CONECT C1A 4 C2A C7A N4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A C7A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT C7A 4 C1A C5A H7A1 H7A2 CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A HOA4 CONECT O6A 2 C6A HOA6 CONECT C1B 4 C2B O5B O4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B N4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT N4B 3 C1A C4B HN4 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O5C O4D H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT C1D 4 C2D O1D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O1D 2 C1D HOD1 CONECT O2D 2 C2D HOD2 CONECT O3D 2 C3D HOD3 CONECT O4D 2 C1C C4D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HOD6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA4 1 O4A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT HN4 1 N4B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC6 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HOD1 1 O1D CONECT HOD2 1 O2D CONECT HOD3 1 O3D CONECT HOD6 1 O6D END HET GAC 89 HETNAM GAC DIHYDRO-ACARBOSE FORMUL GAC C25 H45 N1 O18 RESIDUE GAD 19 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 H6B CONECT O5 2 C1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6B 1 O6B END HET GAD 19 HETNAM GAD 2,6-ANHYDRO-3-DEOXY-D-ERYTHRO-HEX-2-ENONIC ACID FORMUL GAD C6 H8 O5 RESIDUE GAE 24 CONECT O6A 2 C6 HO6A CONECT C6 3 O6A O6B C5 CONECT O6B 1 C6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 O2 H2 CONECT C1 3 C2 O1A O1B CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT O2 2 C2 HO2 CONECT HO6A 1 O6A CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO1B 1 O1B CONECT HO2 1 O2 END HET GAE 24 HETNAM GAE D-galactaric acid FORMUL GAE C6 H10 O8 RESIDUE GAF 23 CONECT C1 4 C2 O5 O1 H1C1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O1 2 C1 H1 CONECT H1C1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H1 1 O1 END HET GAF 23 HETSYN GAF 2-DEOXY-2-FLUORO-GALACTOSE HETNAM GAF 2-DEOXY-2-FLUORO-ALPHA-D-GALACTOPYRANOSE FORMUL GAF C6 H11 F1 O5 RESIDUE GAG 12 CONECT O20 2 C2 H20 CONECT C2 3 O20 C1 N3 CONECT C1 3 C2 COO C5 CONECT COO 3 C1 O12 O11 CONECT O12 2 COO H12 CONECT O11 1 COO CONECT C5 3 C1 O4 H5 CONECT O4 2 C5 N3 CONECT N3 2 C2 O4 CONECT H20 1 O20 CONECT H12 1 O12 CONECT H5 1 C5 END HET GAG 12 HETNAM GAG 3-HYDROXYISOXAZOLE-4-CARBOXYLIC ACID FORMUL GAG C4 H3 N1 O4 RESIDUE GAH 116 CONECT C1 4 C6 C2 H11A H12 CONECT C6 4 C1 C7 C5 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N11 N10 CONECT N11 2 C9 H11 CONECT N10 3 C9 H101 H102 CONECT C5 4 C6 C4 H51 H52A CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C12 C2 H3 CONECT C12 3 C3 O13 N14 CONECT O13 1 C12 CONECT C2 4 C1 C3 H21 H22 CONECT C18 4 C23 C19 C16 H18 CONECT C23 4 C18 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C18 C20 H191 H192 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 C16 C17 H15 CONECT C16 4 C18 C15 H161 H162 CONECT C17 3 C15 O24 N25 CONECT O24 1 C17 CONECT N25 3 C17 C28 C26 CONECT C28 4 N25 C29 C27 H28 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 N25 C27 H261 H262 CONECT N31 3 C29 C32 H31 CONECT C32 4 N31 C41 C33 H32 CONECT C41 3 C32 O42 N43 CONECT O42 1 C41 CONECT C33 4 C32 C34 H331 H332 CONECT C34 3 C33 C39 C35 CONECT C39 3 C34 C38 H39 CONECT C35 3 C34 C36 H35 CONECT C38 3 C39 C37 H38 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 O40 CONECT O40 2 C37 H40 CONECT N43 3 C41 C44 H43 CONECT C44 4 N43 C48 C45 H44 CONECT C48 4 C44 C49 H481 H482 CONECT C50 4 C49 C51 H501 H502 CONECT C49 4 C48 C50 H491 H492 CONECT C51 4 C50 N52 H511 H512 CONECT N52 3 C51 C53 H52 CONECT C53 3 N52 N55 N54 CONECT N55 2 C53 H55 CONECT N54 3 C53 H541 H542 CONECT C45 3 C44 O46 N47 CONECT O46 1 C45 CONECT N47 3 C45 H471 H472 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H11 1 N11 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H14 1 N14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H28 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H39 1 C39 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H36 1 C36 CONECT H40 1 O40 CONECT H43 1 N43 CONECT H44 1 C44 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 N52 CONECT H55 1 N55 CONECT H541 1 N54 CONECT H542 1 N54 CONECT H471 1 N47 CONECT H472 1 N47 END HET GAH 116 HETSYN GAH TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEX HETSYN 2 GAH YLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMID HETSYN 3 GAH E HETNAM GAH N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CY HETNAM 2 GAH CLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-YL] HETNAM 3 GAH CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-LYSINAM HETNAM 4 GAH IDE FORMUL GAH C38 H61 N11 O6 RESIDUE GAI 9 CONECT C 3 N1 N2 N3 CONECT N1 2 C HN1 CONECT N2 3 C HN21 HN22 CONECT N3 3 C HN31 HN32 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET GAI 9 HETNAM GAI GUANIDINE FORMUL GAI C1 H5 N3 RESIDUE GAJ 33 CONECT O2 1 S CONECT S 4 O2 O1 N4 C1 CONECT O1 1 S CONECT N4 2 S C14 CONECT C14 3 N4 N N3 CONECT N 3 C14 N1 H CONECT N1 2 N N2 CONECT N2 2 N1 N3 CONECT N3 3 C14 N2 H3 CONECT C1 3 S C C2 CONECT C 3 C1 C5 HA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 HB CONECT C4 3 C3 O7 C5 CONECT O7 2 C4 C6 CONECT C6 3 O7 C8 C12 CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 C13 CONECT C13 3 C12 C5 O CONECT C5 3 C C4 C13 CONECT O 1 C13 CONECT H 1 N CONECT H3 1 N3 CONECT HA 1 C CONECT H2 1 C2 CONECT HB 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET GAJ 33 HETSYN GAJ N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE HETSYN 2 GAJ -2-SULFONAMIDE HETNAM GAJ N-TETRAZOL-5-YL 9-OXO-9H-XANTHENE-2 SULPHONAMIDE FORMUL GAJ C14 H9 N5 O4 S1 RESIDUE GAL 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GAL 24 HETNAM GAL BETA-D-GALACTOSE FORMUL GAL C6 H12 O6 RESIDUE GAM 22 CONECT CB2 4 CA H21 H22 H23 CONECT CB1 4 CG CA H11 H12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HO1 CONECT OE2 1 CD CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HOX CONECT CA 4 CB2 CB1 C N CONECT N 3 CA HN1 HN2 CONECT H21 1 CB2 CONECT H22 1 CB2 CONECT H23 1 CB2 CONECT H11 1 CB1 CONECT H12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HO1 1 OE1 CONECT HOX 1 OXT CONECT HN1 1 N CONECT HN2 1 N END HET GAM 22 HETNAM GAM ALPHA-METHYL-L-GLUTAMIC ACID FORMUL GAM C6 H11 N1 O4 RESIDUE GAN 93 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 3 C2 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 HN6 CONECT C7 4 N6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 C7 C10 C20 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 C19 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 C11 N22 H191 H192 CONECT C20 4 C9 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C19 C21 C23 CONECT C23 4 N22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 3 C23 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 HN7 CONECT C28 4 N27 C29 C32 H28 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 3 C28 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 HN4 CONECT C35 4 N34 C37 C40 H35 CONECT C37 4 C35 C38 C39 H37 CONECT C38 4 C37 H381 H382 H383 CONECT C39 4 C37 H391 H392 H393 CONECT C40 3 C35 O36 O41 CONECT O36 1 C40 CONECT O41 2 C40 C42 CONECT C42 4 O41 H421 H422 H423 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN7 1 N27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HN4 1 N34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET GAN 93 HETNAM GAN 2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO- HETNAM 2 GAN 1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER FORMUL GAN C32 H51 N5 O5 RESIDUE GAO 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET GAO 38 HETNAM GAO GUANINE ARABINOSE-5'-PHOSPHATE FORMUL GAO C10 H14 N5 O8 P1 RESIDUE GAP 44 CONECT N 4 CA H1 H2A H3 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O O3A CONECT O 1 C CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 1 PA CONECT O3A 2 C PA CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 PA C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1 1 N CONECT H2A 1 N CONECT H3 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET GAP 44 HETNAM GAP GLYCYL-ADENOSINE-5'-PHOSPHATE FORMUL GAP C12 H17 N6 O8 P1 RESIDUE GAQ 17 CONECT O5 1 C5 CONECT C5 3 O5 C4 H55 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 O1 H1 H11 CONECT O1 2 C1 HO1 CONECT H55 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT H11 1 C1 CONECT HO1 1 O1 END HET GAQ 17 HETNAM GAQ 5-HYDROXYPENTANAL FORMUL GAQ C5 H10 O2 RESIDUE GAR 31 CONECT C1 4 O6 C2 C5 H1 CONECT O6 2 C1 HO6 CONECT C2 4 C1 O8 C3 H2 CONECT O8 2 C2 HO8 CONECT C3 4 C2 O4 N19 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C10 H5 CONECT C10 4 C5 O12 H101 H102 CONECT O12 2 C10 P15 CONECT N19 3 C3 C21 H19 CONECT C21 3 N19 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 N24 H231 H232 CONECT N24 3 C23 H241 H242 CONECT P15 4 O12 O16 O17 O18 CONECT O16 1 P15 CONECT O17 1 P15 CONECT O18 1 P15 CONECT H1 1 C1 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H19 1 N19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 END HET GAR 31 HETNAM GAR GLYCINAMIDE RIBONUCLEOTIDE FORMUL GAR C7 H13 N2 O8 P1 2- RESIDUE GAS 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N7 C1A H7 CONECT N7 3 C7 C8 HN7 CONECT C1A 3 C7 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C8 3 N7 N8 N11 CONECT N8 2 C8 C9 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 O1 O2 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT N11 3 C8 C1B HN1 CONECT C1B 3 N11 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C7B C5B CONECT C7B 2 C4B N7B CONECT N7B 1 C7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT HN7 1 N7 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO2 1 O2 CONECT HN1 1 N11 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B END HET GAS 49 HETNAM GAS N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC AC HETNAM 2 GAS ID FORMUL GAS C23 H20 N4 O2 RESIDUE GAT 36 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 C12 O1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N1 3 C10 HN11 HN12 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GAT 36 HETSYN GAT P-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE HETNAM GAT 4'-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE FORMUL GAT C12 H17 N1 O6 RESIDUE GAU 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT C 4 CA OXT HO1 HO2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HO1 1 C CONECT HO2 1 C CONECT HXT 1 OXT END HET GAU 20 HETSYN GAU L-GLUTAMOL HETNAM GAU (4S)-4-AMINO-5-HYDROXYPENTANOIC ACID FORMUL GAU C5 H11 N1 O3 RESIDUE GAV 48 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 3 C6 C2 H1 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' S1A O2A O3A CONECT S1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O3G O2G CONECT O1G 2 PG H1G CONECT O3G 1 PG CONECT O2G 2 PG H2G CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1A 1 S1A CONECT H1B 1 O1B CONECT H1G 1 O1G CONECT H2G 1 O2G END HET GAV 48 HETNAM GAV GUANOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE FORMUL GAV C10 H16 N5 O13 P3 S1 RESIDUE GAX 50 CONECT N6 2 C15 C16 CONECT N1 3 C2 C7 H1 CONECT C2 3 N1 C3 C1 CONECT N2 3 C7 C8 H2 CONECT N3 2 C8 C10 CONECT C4 3 C5 C3 S1 CONECT N4 3 S1 C14 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 C7 CONECT C7 3 N1 N2 O3 CONECT C8 3 N2 N3 S2 CONECT C10 3 N3 C9 H10 CONECT C9 3 C10 S2 H9 CONECT S2 2 C8 C9 CONECT C3 3 C2 C4 H3 CONECT C1 3 C2 C6 H1A CONECT S1 4 C4 N4 O1 O2 CONECT C14 4 N4 C13 H141 H142 CONECT C13 4 C14 N5 H131 H132 CONECT N5 3 C13 C12 C15 CONECT C12 4 N5 C11 H121 H122 CONECT C11 4 N4 C12 H111 H112 CONECT C15 3 N6 N5 C19 CONECT C19 3 C15 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 N6 C17 H16 CONECT H2 1 N2 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1A 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 END HET GAX 50 HETNAM GAX 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3- HETNAM 2 GAX (1,3-thiazol-2-yl)urea FORMUL GAX C19 H20 N6 O3 S2 RESIDUE GB 10 CONECT P1 4 O1 O2 C1 O3 CONECT O1 2 P1 HO1 CONECT O2 1 P1 CONECT C1 4 P1 H1 H2 H3 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT O3 2 P1 HO3 CONECT HO3 1 O3 END HET GB 10 HETNAM GB METHYLPHOSPHONIC ACID ESTER GROUP FORMUL GB C1 H5 O3 P1 RESIDUE GB1 38 CONECT C15 3 C14 C10 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C8 CONECT C8 4 C10 C9 N7 H8 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C2 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 CONECT HN7 1 N7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GB1 38 HETNAM GB1 (2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METH HETNAM 2 GB1 YL)PYRROLIDINE-3,4-DIOL FORMUL GB1 C13 H20 N2 O3 RESIDUE GB2 38 CONECT C8 4 N7 C10 C9 H8 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C2 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C15 3 C14 C10 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C8 C15 C11 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 END HET GB2 38 HETNAM GB2 (2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}METH HETNAM 2 GB2 YL)PYRROLIDINE-3,4-DIOL FORMUL GB2 C13 H20 N2 O3 RESIDUE GB3 41 CONECT C15 3 C14 C10 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C8 CONECT C8 4 C10 C9 N7 H8 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C2 HN1 CONECT C2 4 N1 C3 C21 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C21 4 C2 H211 H212 H213 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 CONECT HN7 1 N7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET GB3 41 HETNAM GB3 (2R,3R,4S,5R)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}M HETNAM 2 GB3 ETHYL)-5-METHYLPYRROLIDINE-3,4-DIOL FORMUL GB3 C14 H22 N2 O3 RESIDUE GB4 21 CONECT O12 1 C11 CONECT C11 3 O12 N13 C10 CONECT N13 3 C11 O14 HN13 CONECT O14 2 N13 HO14 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C1 H9 CONECT C1 3 C9 C6 C2 CONECT C6 3 C1 CL8 C5 CONECT CL8 1 C6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 CL7 CONECT CL7 1 C4 CONECT HN13 1 N13 CONECT HO14 1 O14 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 END HET GB4 21 HETSYN GB4 2,4-DICHLOROCINNAMYLHYDROXAMATE HETNAM GB4 (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE FORMUL GB4 C9 H7 Cl2 N1 O2 RESIDUE GB5 21 CONECT O12 1 C11 CONECT C11 3 O12 N13 C10 CONECT N13 3 C11 O14 HN13 CONECT O14 2 N13 HO14 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C1 H9 CONECT C1 3 C9 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN13 1 N13 CONECT HO14 1 O14 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET GB5 21 HETSYN GB5 4-CHLOROCINNAMYLHYDROXAMATE HETNAM GB5 (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE FORMUL GB5 C9 H8 Cl1 N1 O2 RESIDUE GB6 37 CONECT C15 3 C14 C10 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C8 CONECT C8 4 C10 C9 N7 H8 CONECT C9 4 C8 O9 H9 H9A CONECT O9 2 C9 HO9 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C5 H6 H6A CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C2 HN1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GB6 37 HETNAM GB6 (3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylet HETNAM 2 GB6 hyl]amino}methyl)pyrrolidin-2-one FORMUL GB6 C13 H18 N2 O4 RESIDUE GB7 40 CONECT C11 3 C12 C10 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C10 H15 CONECT C10 3 C11 C15 C8 CONECT C8 4 C10 C9 N7 H8 CONECT C9 4 C8 O9 H9 H9A CONECT O9 2 C9 HO9 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C5 H6 H6A CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C1 C2 CONECT C1 4 N1 H1 H1A H1B CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GB7 40 HETNAM GB7 (3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylet HETNAM 2 GB7 hyl]amino}methyl)-1-methylpyrrolidin-2-one FORMUL GB7 C14 H20 N2 O4 RESIDUE GBC 21 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O1 O2 CONECT N3 3 C3 HN31 HN32 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HO2 1 O2 END HET GBC 21 HETNAM GBC GABACULINE FORMUL GBC C7 H11 N1 O2 RESIDUE GBD 11 CONECT O13 2 C1 H13 CONECT C1 3 O13 O11 C3 CONECT O11 1 C1 CONECT C3 3 C1 N2 C4 CONECT N2 2 C3 S1 CONECT S1 2 N2 N5 CONECT C4 3 C3 O4 N5 CONECT O4 2 C4 HO4 CONECT N5 2 S1 C4 CONECT H13 1 O13 CONECT HO4 1 O4 END HET GBD 11 HETNAM GBD 4-HYDROXY-1,2,5-THIADIAZOLE-3-CARBOXYLIC ACID FORMUL GBD C3 H2 N2 O3 S1 RESIDUE GBE 57 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAJ CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAA 2 SBA HOAA CONECT OAB 1 SBA CONECT OAG 1 SBA CONECT CAH 4 CAK CAQ HAH HAHA CONECT CAJ 4 O1 CAL HAJ HAJA CONECT CAK 4 CAH NAY HAK HAKA CONECT CAL 4 CAJ NAZ HAL HALA CONECT CAM 4 CAO NAY HAM HAMA CONECT CAN 4 CAP NAY HAN HANA CONECT CAO 4 CAM NAZ HAO HAOA CONECT CAP 4 CAN NAZ HAP HAPA CONECT CAQ 4 CAH SBA HAQ HAQA CONECT NAY 3 CAK CAM CAN CONECT NAZ 3 CAL CAO CAP CONECT SBA 4 OAA OAB OAG CAQ CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOAA 1 OAA CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ END HET GBE 57 HETNAM GBE 3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl} HETNAM 2 GBE propane-1-sulfonic acid FORMUL GBE C15 H30 N2 O9 S1 RESIDUE GBH 54 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAI CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAA 1 SAZ CONECT OAB 2 SAZ HOAB CONECT OAG 1 SAZ CONECT CAI 4 O1 CAJ HAI HAIA CONECT CAJ 4 CAI NAX HAJ HAJA CONECT CAK 4 CAM NAX HAK HAKA CONECT CAL 4 CAN NAX HAL HALA CONECT CAM 4 CAK NAY HAM HAMA CONECT CAN 4 CAL NAY HAN HANA CONECT CAO 4 CAP NAY HAO HAOA CONECT CAP 4 CAO SAZ HAP HAPA CONECT NAX 3 CAJ CAK CAL CONECT NAY 3 CAM CAN CAO CONECT SAZ 4 OAA OAB OAG CAP CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOAB 1 OAB CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET GBH 54 HETNAM GBH 2-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl} HETNAM 2 GBH ethanesulfonic acid FORMUL GBH C14 H28 N2 O9 S1 RESIDUE GBI 50 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT C' 4 SG2 C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' I3' C4' CONECT I3' 1 C3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO1 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET GBI 50 HETNAM GBI S-(3-IODOBENZYL)GLUTATHIONE FORMUL GBI C17 H22 I1 N3 O6 S1 RESIDUE GBJ 44 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 O4 C20 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 O4 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C9 H9 CONECT C9 3 C8 C10 C13 CONECT C10 3 C5 C9 O1 CONECT O1 2 C10 C11 CONECT C11 4 O1 C12 H10 H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C9 C12 H13 H14 CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O3 CONECT C18 3 C17 C19 H17 CONECT C19 3 C14 C18 O2 CONECT O2 2 C19 H18 CONECT O3 2 C17 H19 CONECT O4 2 C2 C6 CONECT C20 4 C2 H20 H21 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H6 1 C4 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C18 CONECT H18 1 O2 CONECT H19 1 O3 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C20 END HET GBJ 44 HETSYN GBJ glabridin HETNAM GBJ 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chr HETNAM 2 GBJ omen-3-yl]benzene-1,3-diol FORMUL GBJ C20 H20 O4 RESIDUE GBL 12 CONECT CA 4 C CB HAC1 HAC2 CONECT C 3 CA O OD CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB OD HGC1 HGC2 CONECT OD 2 C CG CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG END HET GBL 12 HETSYN GBL DIHYDROFURAN-2(3H)-ONE HETNAM GBL GAMMA-BUTYROLACTONE FORMUL GBL C4 H6 O2 RESIDUE GBN 29 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C1R H21 H22 CONECT C3 4 C1R C H31 H32 CONECT C1R 4 C2 C3 C2R C6R CONECT C2R 4 C1R C3R H2R1 H2R2 CONECT C3R 4 C2R C4R H3R1 H3R2 CONECT C4R 4 C3R C5R H4R1 H4R2 CONECT C5R 4 C4R C6R H5R1 H5R2 CONECT C6R 4 C1R C5R H6R1 H6R2 CONECT C 3 C3 OA OB CONECT OA 2 C HOA CONECT OB 1 C CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2R1 1 C2R CONECT H2R2 1 C2R CONECT H3R1 1 C3R CONECT H3R2 1 C3R CONECT H4R1 1 C4R CONECT H4R2 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H6R1 1 C6R CONECT H6R2 1 C6R CONECT HOA 1 OA END HET GBN 29 HETSYN GBN GABAPENTIN HETNAM GBN [1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID FORMUL GBN C9 H17 N1 O2 RESIDUE GBO 70 CONECT O2 2 P1 HO2 CONECT P1 4 O2 O8 O1 O3 CONECT O8 2 P1 HO8 CONECT O1 1 P1 CONECT O3 2 P1 P2 CONECT P2 4 O3 O4 O9 O5 CONECT O4 2 P2 HO4 CONECT O9 1 P2 CONECT O5 2 P2 C1 CONECT C1 4 O5 C2 H1 H1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 N1 H10 H10A CONECT N1 3 C10 C11 HN1 CONECT C11 3 N1 O6 C12 CONECT O6 1 C11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 S1 C19 H16 CONECT S1 2 C16 C17 CONECT C17 4 S1 C18 H17 H17A CONECT C18 4 C17 C19 N3 H18 CONECT C19 4 C16 C18 N2 H19 CONECT N2 3 C19 C20 HN2 CONECT C20 3 N2 O7 N3 CONECT O7 1 C20 CONECT N3 3 C18 C20 HN3 CONECT HO2 1 O2 CONECT HO8 1 O8 CONECT HO4 1 O4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN2 1 N2 CONECT HN3 1 N3 END HET GBO 70 HETSYN GBO Biotin-GPP HETNAM GBO (2E,6E)-3,7-dimethyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro HETNAM 2 GBO -1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)octa-2,6 HETNAM 3 GBO -dien-1-yl trihydrogen diphosphate FORMUL GBO C20 H35 N3 O9 P2 S1 RESIDUE GBP 54 CONECT C 3 OT1 OT2 CA CONECT OT1 2 C HOT1 CONECT OT2 1 C CONECT N 3 CA H11N H12N CONECT CA 4 C N CB HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CB2 4 SG2 CA2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE N2 CONECT OE 1 CD CONECT N2 3 CD CA2 HN21 CONECT CA2 4 CB2 N2 C2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO31 CONECT NE2 3 OF2 CD2 CG2 CONECT OF2 2 NE2 HOF2 CONECT CD2 4 SG2 NE2 OZ1 HD2 CONECT OZ1 2 CD2 HOZ1 CONECT CG2 3 NE2 CL1 CL2 CONECT CL1 3 CG2 CM1 HL1 CONECT CL2 3 CG2 CM2 HL2 CONECT CM1 3 CL1 CZ HM1 CONECT CM2 3 CL2 CZ HM2 CONECT CZ 3 CM1 CM2 BR CONECT BR 1 CZ CONECT HOT1 1 OT1 CONECT H11N 1 N CONECT H12N 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN21 1 N2 CONECT HA2 1 CA2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO31 1 O32 CONECT HOF2 1 OF2 CONECT HD2 1 CD2 CONECT HOZ1 1 OZ1 CONECT HL1 1 CL1 CONECT HL2 1 CL2 CONECT HM1 1 CM1 CONECT HM2 1 CM2 END HET GBP 54 HETNAM GBP S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)GLUTATHIONE FORMUL GBP C17 H23 Br1 N4 O8 S1 RESIDUE GBR 49 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A C3B CONECT BRB 1 C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA H14 CONECT O1B 2 PB H15 CONECT O1G 2 PG H16 CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 1 PB CONECT O2G 2 PG H17 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 PB BRB PG H3B CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H14 1 O1A CONECT H15 1 O1B CONECT H16 1 O1G CONECT H17 1 O2G END HET GBR 49 HETNAM GBR 5'-O-[(R)-{[(S)-[(R)-bromo(phosphono)methyl](hydroxy)ph HETNAM 2 GBR osphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine FORMUL GBR C11 H17 Br1 N5 O12 P3 RESIDUE GBS 22 CONECT CD 3 OD C1 OXT CONECT OD 1 CD CONECT C1 3 CD C21 C22 CONECT C21 3 C1 C31 H21 CONECT C22 3 C1 C32 H22 CONECT C31 3 C21 C4 H31 CONECT C32 3 C22 C4 H32 CONECT C4 3 C31 C32 NE CONECT NE 3 C4 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HH2 CONECT OXT 2 CD HXT CONECT H21 1 C21 CONECT H22 1 C22 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH2 1 NH2 CONECT HXT 1 OXT END HET GBS 22 HETNAM GBS 4-GUANIDINOBENZOIC ACID FORMUL GBS C8 H9 N3 O2 RESIDUE GBX 70 CONECT O2 1 C2 CONECT C1 3 CA1 O11 O12 CONECT C2 3 O2 N3 CA2 CONECT C3 3 CA3 O31 O32 CONECT N1 3 CA1 HN11 HN12 CONECT C7 3 O7 C8 C2' CONECT N2 3 CD1 CA2 HN2 CONECT N3 3 C2 CA3 HN3 CONECT CA1 4 C1 N1 CB1 HA1 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 N2 CG1 OE1 CONECT OE1 1 CD1 CONECT CA2 4 C2 N2 CB2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C10 CONECT CA3 4 C3 N3 HA31 HA32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT O7 1 C7 CONECT C8 3 C7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 SG2 C9 C3' H10 CONECT C1' 3 C2' C11 H1' CONECT C2' 3 C7 C1' C3' CONECT C3' 3 C10 C2' C13 CONECT C4' 3 C5' C13 H4' CONECT C5' 3 C4' C16 H5' CONECT C6' 3 C7' C16 H6' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C7' C18 H8' CONECT C9' 3 C9A C18 H9' CONECT C9A 3 C9' C11 H9A CONECT C11 3 C1' C9A C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C3' C4' C12 CONECT C16 3 C5' C6' C17 CONECT C17 3 C12 C16 C18 CONECT C18 3 C8' C9' C17 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H9A 1 C9A END HET GBX 70 HETSYN GBX GLUTATHIONE CONJUGATE OF (+)-ANTI-BPDE HETNAM GBX 2-AMINO-4-[1-(CARBOXYMETHYL-CARBAMOYL)-2-(9-HYDROXY-7,8 HETNAM 2 GBX -DIOXO-7,8,9,10-TETRAHYDRO-BENZO[DEF]CHRYSEN-10-YLSULFA HETNAM 3 GBX NYL)-ETHYLCARBAMOYL]-BUTYRIC ACID FORMUL GBX C30 H27 N3 O9 S1 RESIDUE GC1 22 CONECT O4 2 C4 HO4 CONECT C1 4 C2 O5 H1 H11 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 O4 C3 C5 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6A 2 C6 HO6A CONECT O6B 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H11 1 C1 CONECT HO4 1 O4 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6A 1 O6A END HET GC1 22 HETNAM GC1 2,6-ANHYDRO-L-GULONIC ACID FORMUL GC1 C6 H10 O6 RESIDUE GC2 34 CONECT O1 1 C8 CONECT C8 3 O1 C10 N2 CONECT C10 4 C8 H101 H102 H103 CONECT N2 3 C8 C2 H2 CONECT C2 4 N2 C3 C1 HA CONECT C3 4 C2 O4 C4 H3 CONECT O4 2 C3 H4 CONECT C4 4 C3 O2 C5 HB CONECT O2 2 C4 HC CONECT C1 4 C2 N1 H11C H12C CONECT N1 3 C1 C5 C9 CONECT C5 4 C4 N1 C6 H5 CONECT C9 4 N1 C7 H91C H92C CONECT C7 4 C9 C6 H71C H72C CONECT C6 4 C5 C7 O3 H6 CONECT O3 2 C6 HD CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H2 1 N2 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H4 1 O4 CONECT HB 1 C4 CONECT HC 1 O2 CONECT H5 1 C5 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT HD 1 O3 END HET GC2 34 HETSYN GC2 N-[(1S,6S,7R,8R,8AR)-1,7,8-TRIHYDROXYOCTAHYDROINDOLIZIN HETSYN 2 GC2 -6-YL]ACETAMIDE HETNAM GC2 6-ACETAMIDO-6-DEOXY-CASTANOSPERMINE FORMUL GC2 C10 H18 N2 O4 RESIDUE GC3 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT C7 3 C8 N2 O1 CONECT C8 4 C7 O10 H81C H82C CONECT N2 2 C2 C7 CONECT O1 2 C1 C7 CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O10 2 C8 H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H10 1 O10 END HET GC3 28 HETNAM GC3 (3AR,5R,6S,7R,7AR)-2,5-BIS(HYDROXYMETHYL)-5,6,7,7A-TETR HETNAM 2 GC3 AHYDRO-3AH-PYRANO[3,2-D][1,3]OXAZOLE-6,7-DIOL FORMUL GC3 C8 H13 N1 O6 RESIDUE GC4 22 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HOB 1 O6B CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO1 1 O1 END HET GC4 22 HETNAM GC4 4-DEOXY-D-GLUCURONIC ACID FORMUL GC4 C6 H10 O6 RESIDUE GC7 34 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 NH1 NH2 H9 CONECT NH1 3 C9 HH11 HH12 CONECT NH2 3 C9 HH21 HH22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET GC7 34 HETNAM GC7 1-GUANIDINIUM-7-AMINOHEPTANE FORMUL GC7 C8 H22 N4 RESIDUE GCA 50 CONECT C1 3 C2 C6 CG CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 CP CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 CQ CONECT C6 3 C1 C5 H61 CONECT CP 4 C3 HP1 HP2 HP3 CONECT CQ 4 C5 HQ1 HQ2 HQ3 CONECT CG 4 C1 C7 HG1 HG2 CONECT C7 3 CG C12 N8 CONECT C12 3 C7 CF C11 CONECT CF 4 C12 CH CI HF1 CONECT CH 4 CF HH1 HH2 HH3 CONECT CI 4 CF HI1 HI2 HI3 CONECT C11 3 C12 O11 N10 CONECT O11 1 C11 CONECT N8 3 C7 C9 CA CONECT C9 3 N8 O9 N10 CONECT O9 1 C9 CONECT N10 3 C11 C9 HN1 CONECT CA 4 N8 OB HA1 HA2 CONECT OB 2 CA CC CONECT CC 4 OB CD HC1 HC2 CONECT CD 4 CC HD1 HD2 HD3 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT HP1 1 CP CONECT HP2 1 CP CONECT HP3 1 CP CONECT HQ1 1 CQ CONECT HQ2 1 CQ CONECT HQ3 1 CQ CONECT HG1 1 CG CONECT HG2 1 CG CONECT HF1 1 CF CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HI3 1 CI CONECT HN1 1 N10 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD END HET GCA 50 HETSYN GCA GCA-186 HETNAM GCA 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURAC HETNAM 2 GCA IL FORMUL GCA C19 H26 N2 O3 RESIDUE GCD 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O6A O6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HOB 1 O6B CONECT H4 1 C4 END HET GCD 20 HETNAM GCD 4,5-DEHYDRO-D-GLUCURONIC ACID FORMUL GCD C6 H8 O6 RESIDUE GCG 97 CONECT C1 3 CA1 O11 O21 CONECT CA1 4 C1 CB1 N1 HA1 CONECT O11 2 C1 HO11 CONECT O21 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT N1 3 CA1 HN11 HN12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OD1 N2 CONECT OD1 1 CD1 CONECT N2 3 CD1 CA2 H2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HG2 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 N1S CONECT O3 1 C3 CONECT N1S 3 C3 C2S HNS1 CONECT C2S 4 N1S C3S H2S1 H2S2 CONECT C3S 4 C2S C4S H3S1 H3S2 CONECT C4S 4 C3S C5S H4S1 H4S2 CONECT C5S 4 C4S N6S H5S1 H5S2 CONECT C7S 4 N6S C8S H7S1 H7S2 CONECT N6S 3 C5S C7S HNS6 CONECT C8S 4 C7S C9S H8S1 H8S2 CONECT C9S 4 C8S N11 H9S1 H9S2 CONECT N11 3 C9S C5 H10S CONECT C5 3 N11 CA5 O5 CONECT N5 3 CA5 C6 H5 CONECT CA5 4 C5 N5 HA51 HA52 CONECT O5 1 C5 CONECT C6 3 N5 CA6 O6 CONECT N6 3 CA6 CD7 H6 CONECT CA6 4 C6 N6 CB6 HA6 CONECT O6 1 C6 CONECT CB6 4 CA6 SG6 HB61 HB62 CONECT SG6 2 CB6 HG6 CONECT CD7 3 N6 CG7 OD7 CONECT C7 3 CA7 O17 O27 CONECT CA7 4 C7 CB7 N7 HA7 CONECT O17 2 C7 HO17 CONECT O27 1 C7 CONECT CB7 4 CA7 CG7 HB71 HB72 CONECT N7 3 CA7 HN71 HN72 CONECT CG7 4 CD7 CB7 HG71 HG72 CONECT OD7 1 CD7 CONECT HA1 1 CA1 CONECT HO11 1 O11 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 SG2 CONECT H3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HNS1 1 N1S CONECT H2S1 1 C2S CONECT H2S2 1 C2S CONECT H3S1 1 C3S CONECT H3S2 1 C3S CONECT H4S1 1 C4S CONECT H4S2 1 C4S CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H7S1 1 C7S CONECT H7S2 1 C7S CONECT HNS6 1 N6S CONECT H8S1 1 C8S CONECT H8S2 1 C8S CONECT H9S1 1 C9S CONECT H9S2 1 C9S CONECT H10S 1 N11 CONECT H5 1 N5 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT H6 1 N6 CONECT HA6 1 CA6 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HG6 1 SG6 CONECT HA7 1 CA7 CONECT HO17 1 O17 CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HG71 1 CG7 CONECT HG72 1 CG7 END HET GCG 97 HETSYN GCG TRYPANOTHIONE HETNAM GCG BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE FORMUL GCG C27 H49 N9 O10 S2 RESIDUE GCH 76 CONECT C 4 O C1 C5 H12 CONECT O 2 C H1 CONECT C1 4 C C2 H10 H11 CONECT C2 4 C1 C3 C7 H9 CONECT C3 4 C2 C4 C6 C10 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 C C4 H2 H3 CONECT C6 4 C3 H6 H7 H8 CONECT C7 4 C2 C8 H17 H18 CONECT C8 4 C7 O1 C9 H16 CONECT O1 2 C8 H13 CONECT C9 4 C8 C10 C14 H15 CONECT C10 4 C3 C9 C11 H14 CONECT C11 4 C10 C12 H41 H42 CONECT C12 4 C11 C13 O3 H40 CONECT C13 4 C12 C14 C17 C23 CONECT C14 4 C9 C13 C15 H35 CONECT C15 4 C14 C16 H33 H34 CONECT C16 4 C15 C17 H31 H32 CONECT C17 4 C13 C16 C18 H30 CONECT C18 4 C17 C19 C20 H29 CONECT C19 4 C18 H19 H20 H21 CONECT C20 4 C18 C21 H27 H28 CONECT C21 4 C20 C22 H25 H26 CONECT C22 3 C21 N O2 CONECT N 3 C22 CA H24 CONECT CA 4 N C24 H22 H23 CONECT O2 1 C22 CONECT C23 4 C13 H36 H37 H38 CONECT O3 2 C12 H39 CONECT C24 3 CA O4 O5 CONECT O4 2 C24 H43 CONECT O5 1 C24 CONECT H12 1 C CONECT H1 1 O CONECT H10 1 C1 CONECT H11 1 C1 CONECT H9 1 C2 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H16 1 C8 CONECT H13 1 O1 CONECT H15 1 C9 CONECT H14 1 C10 CONECT H41 1 C11 CONECT H42 1 C11 CONECT H40 1 C12 CONECT H35 1 C14 CONECT H33 1 C15 CONECT H34 1 C15 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H30 1 C17 CONECT H29 1 C18 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H24 1 N CONECT H22 1 CA CONECT H23 1 CA CONECT H36 1 C23 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 O3 CONECT H43 1 O4 END HET GCH 76 HETSYN GCH N-CHOLYLGLYCINE HETNAM GCH GLYCOCHOLIC ACID FORMUL GCH C26 H43 N1 O6 RESIDUE GCK 58 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 C14 H4 CONECT C5 3 C6 C4 O8 CONECT O8 2 C5 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O15 CONECT C14 3 N4 C9 C13 CONECT O15 2 C13 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C19 H18 CONECT C19 3 N18 N20 N21 CONECT N20 3 C19 H201 H202 CONECT N21 3 C19 H211 H212 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H6 1 C6 CONECT H4 1 N4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 N18 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT HOP3 1 O3P END HET GCK 58 HETNAM GCK PHOSPHORIC ACID 9-(2-GUANIDINOETHOXY-3-(2-DEOXY-BETA-D- HETNAM 2 GCK ERYTHROPENTOFURANOSYL))-3H-PYRIMIDO-[5,4-B][1,4]-BENZOO HETNAM 3 GCK XAZIN-2-ONE]-5'-ESTER FORMUL GCK C18 H24 N6 O9 P1 1+ RESIDUE GCL 46 CONECT C1 4 C2 C1' H11 H12 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C1' 4 C1 C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N2 3 C2 HN21 HN22 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET GCL 46 HETNAM GCL 1-CYCLOHEXYL-2-AMINO-3,4-DIHYDROXY-6-METHYLHEPTANE FORMUL GCL C14 H29 N1 O2 RESIDUE GCM 12 CONECT N 3 CA H H2 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET GCM 12 HETNAM GCM GLYCYLMETHYLENE GROUP FORMUL GCM C3 H7 N1 O1 RESIDUE GCN 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N2 3 C2 HN21 HN22 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GCN 24 HETNAM GCN 3-DEOXY-D-GLUCOSAMINE FORMUL GCN C6 H13 N1 O4 RESIDUE GCO 25 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O12 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET GCO 25 HETNAM GCO GLUCONIC ACID FORMUL GCO C6 H12 O7 RESIDUE GCP 50 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT C3B 4 PG PB H3B1 H3B2 CONECT PB 4 C3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GCP 50 HETNAM GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER FORMUL GCP C11 H18 N5 O13 P3 RESIDUE GCQ 39 CONECT O3B 2 PB H3B CONECT PB 4 O3B O1B O2B O3A CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' F1 C1' F2 CONECT F1 1 C2' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT F2 1 C2' CONECT H3B 1 O3B CONECT H1B 1 O1B CONECT H1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET GCQ 39 HETSYN GCQ ((2R,3R,5R)-5-(4-AMINO-2-OXOPYRIMIDIN-1(2H)-YL)-4,4-DIF HETSYN 2 GCQ LUORO-3-HYDROXYTETRAHYDROFURAN-2-YL)METHYL TRIHYDROGEN HETSYN 3 GCQ DIPHOSPHATE HETNAM GCQ GEMCITABINE DIPHOSPHATE FORMUL GCQ C9 H13 F2 N3 O10 P2 RESIDUE GCR 95 CONECT C1 3 C10 N7 O1 CONECT C2 3 C11 N9 O2 CONECT C3 3 C36 N5 O3 CONECT C4 3 C13 N1 O4 CONECT C5 3 C14 N2 O5 CONECT C6 3 C35 N6 O6 CONECT C7 3 C16 N3 O7 CONECT C8 3 C17 N4 O17 CONECT C9 3 C37 N8 O8 CONECT C10 4 C1 C18 N1 H10 CONECT C11 4 C2 C38 N2 H11 CONECT C13 4 C4 C21 N3 H13 CONECT C14 4 C5 N7 H141 H142 CONECT C16 4 C7 C24 N4 H16 CONECT C17 4 C8 N9 H171 H172 CONECT C18 4 C10 C25 H181 H182 CONECT C21 4 C13 C27 H211 H212 CONECT C24 4 C16 C29 H241 H242 CONECT C25 4 C18 C30 H251 H252 CONECT C27 4 C21 C32 H271 H272 CONECT C29 4 C24 C34 H291 H292 CONECT C30 4 C25 N5 H301 H302 CONECT C32 4 C27 N6 H321 H322 CONECT C34 4 C29 N8 H341 H342 CONECT C35 4 C6 H351 H352 H353 CONECT C36 4 C3 H361 H362 H363 CONECT C37 4 C9 H371 H372 H373 CONECT C38 4 C11 O18 H381 H382 CONECT N1 3 C4 C10 HN1 CONECT N2 3 C5 C11 HN2 CONECT N3 3 C7 C13 HN3 CONECT N4 3 C8 C16 HN4 CONECT N5 3 C3 C30 O10 CONECT N6 3 C6 C32 O11 CONECT N7 3 C1 C14 HN7 CONECT N8 3 C9 C34 O14 CONECT N9 3 C2 C17 HN9 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 2 C3 GA CONECT O4 1 C4 CONECT O5 1 C5 CONECT O6 2 C6 GA CONECT O7 1 C7 CONECT O8 2 C9 GA CONECT O10 2 GA N5 CONECT O11 2 GA N6 CONECT O14 2 GA N8 CONECT O17 1 C8 CONECT O18 2 C38 H18 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT H18 1 O18 END HET GCR 95 HETNAM GCR GALLICHROME FORMUL GCR C28 H44 Ga1 N9 O13 RESIDUE GCS 25 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H31 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N2 3 C2 HN21 HN22 CONECT O1 2 C1 HO1 CONECT O3 2 C3 H32 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO1 1 O1 CONECT H32 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GCS 25 HETSYN GCS 2-AMINO-2-DEOXY-D-GLUCOSE HETNAM GCS D-GLUCOSAMINE FORMUL GCS C6 H13 N1 O5 RESIDUE GCT 21 CONECT C1 4 C2 O5 HC11 HC12 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 HO6 CONECT O5 2 C1 C5 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HO6 1 O6B END HET GCT 21 HETNAM GCT 4,5-DIHYDROXY-TETRAHYDRO-PYRAN-2-CARBOXYLIC ACID FORMUL GCT C6 H10 O5 RESIDUE GCU 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOB 1 O6B END HET GCU 23 HETNAM GCU D-GLUCURONIC ACID FORMUL GCU C6 H10 O7 RESIDUE GCV 26 CONECT C7 4 O4 H71 H72 H73 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C7 C4 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HOB 1 O6B END HET GCV 26 HETNAM GCV 4-O-METHYL-ALPHA-D-GLUCURONIC ACID FORMUL GCV C7 H12 O7 RESIDUE GCW 26 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT C7 4 O4 H71 H72 H73 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 C7 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HOB 1 O6B END HET GCW 26 HETNAM GCW 4-O-METHYL-BETA-D-GLUCURONIC ACID FORMUL GCW C7 H12 O7 RESIDUE GCY 150 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C17 C37 HN1 CONECT O1 2 C16 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C18 C19 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C21 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C19 C20 CONECT C5 4 C4 C6 H5 H5A CONECT O5 2 C22 HO5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 O1 C15 C17 H16 CONECT O16 2 C35 HO16 CONECT C17 4 N1 C16 C18 H17 CONECT O17 2 C36 HO17 CONECT C18 4 O2 C17 H18 H18A CONECT O18 1 C37 CONECT C19 4 O2 O4 C36 H19 CONECT C20 4 O4 C21 C22 H20 CONECT C21 4 O3 C20 H21 H21A CONECT C22 4 O5 C20 C35 H22 CONECT C35 4 O16 C22 C36 H35 CONECT C36 4 O17 C19 C35 H36 CONECT C37 3 N1 O18 C38 CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 CAJ H44 H44A CONECT CAJ 4 C44 CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX HAY HAYA HAYB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO16 1 O16 CONECT H17 1 C17 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY CONECT HAMA 1 CAM CONECT HANA 1 CAN CONECT HAPA 1 CAP CONECT HAQA 1 CAQ CONECT HATA 1 CAT CONECT HAUA 1 CAU CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX END HET GCY 150 HETSYN GCY beta-Galactosylceramide, Ceramide beta-D-galactoside HETNAM GCY N-[(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyocta HETNAM 2 GCY dec-4-en-2-yl]tetracosanamide FORMUL GCY C48 H93 N1 O8 RESIDUE GD 1 END HET GD 1 HETNAM GD GADOLINIUM ATOM FORMUL GD Gd1 RESIDUE GD1 20 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 C77 C8 CONECT C77 3 C7 N77 H1 CONECT N77 2 C77 H2 CONECT N1 3 C6 C2 H3 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H4 H5 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C4 C8 H6 CONECT C8 3 C7 N9 H7 CONECT H1 1 C77 CONECT H2 1 N77 CONECT H3 1 N1 CONECT H4 1 N2 CONECT H5 1 N2 CONECT H6 1 N9 CONECT H7 1 C8 END HET GD1 20 HETSYN GD1 7-cyano-7-deazaguanine, bound form HETNAM GD1 2-amino-5-[(Z)-iminomethyl]-3,7-dihydro-4H-pyrrolo[2,3- HETNAM 2 GD1 d]pyrimidin-4-one FORMUL GD1 C7 H7 N5 O1 RESIDUE GD3 1 END HET GD3 1 HETNAM GD3 GADOLINIUM ION FORMUL GD3 Gd1 3+ RESIDUE GD7 27 CONECT C1 4 C6 H11 H12 H13 CONECT C2 4 C6 H21 H22 H23 CONECT C3 4 C6 H31 H32 H33 CONECT C4 4 C5 H41 H42 H43 CONECT C5 4 C4 C6 OH H5 CONECT C6 4 C1 C2 C3 C5 CONECT C7 4 P1 H71 H72 H73 CONECT OH 2 C5 P1 CONECT P1 4 C7 OH O11 HP1 CONECT O11 1 P1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HP1 1 P1 END HET GD7 27 HETNAM GD7 (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE FORMUL GD7 C7 H17 O2 P1 RESIDUE GD8 27 CONECT C7 4 C4 H7 H7A H7B CONECT C4 4 C7 C6 C5 C2 CONECT C6 4 C4 H6 H6A H6B CONECT C5 4 C4 H5 H5A H5B CONECT C2 4 C4 C3 O2 H2 CONECT C3 4 C2 H3 H3A H3B CONECT O2 2 C2 P CONECT P 4 O2 C1 O1 H1P CONECT C1 4 P H1 H1A H1B CONECT O1 1 P CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H1P 1 P END HET GD8 27 HETNAM GD8 (1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE FORMUL GD8 C7 H17 O2 P1 RESIDUE GD9 62 CONECT O3 2 C15 C16 CONECT C4 3 N2 N3 C1 CONECT C5 3 C6 C7 S1 CONECT C6 3 C5 C2 H6 CONECT N1 2 C2 C3 CONECT C7 4 C5 N4 H7 H7A CONECT C8 3 C3 C18 C22 CONECT N2 2 C4 C3 CONECT C9 4 C10 N4 H9 H9A CONECT C10 4 C9 N5 H10 H10A CONECT C11 4 C12 N5 H11 H11A CONECT C12 4 C11 N4 H12 H12A CONECT N3 3 C4 C14 C17 CONECT C13 4 S2 H13 H13A H13B CONECT C14 4 N3 C15 H14 H14A CONECT C15 4 O3 C14 H15 H15A CONECT N4 3 C7 C9 C12 CONECT O2 1 S2 CONECT S2 4 C13 O2 O1 N5 CONECT O1 1 S2 CONECT N5 3 C10 C11 S2 CONECT S1 2 C5 C1 CONECT C2 3 C6 N1 C1 CONECT C1 3 C4 S1 C2 CONECT C3 3 N1 C8 N2 CONECT C18 3 C8 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N6 C22 CONECT N6 3 C21 N7 HN6 CONECT C22 3 C8 C21 C23 CONECT C23 3 C22 N7 H23 CONECT N7 2 N6 C23 CONECT C16 4 O3 C17 H16 H16A CONECT C17 4 N3 C16 H17 H17A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN6 1 N6 CONECT H23 1 C23 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET GD9 62 HETNAM GD9 2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-y HETNAM 2 GD9 l]methyl}-4-morpholin-4-yl-thieno[3,2-d]pyrimidine FORMUL GD9 C23 H27 N7 O3 S2 RESIDUE GDA 25 CONECT C1 4 C2 O5 O1 HA_1 CONECT C2 4 C1 C3 O2 HA CONECT C3 4 C2 C4 O3 HB CONECT C4 4 C3 C5 N4 HC CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT N4 3 C4 H4N1 H4N2 CONECT O2 2 C2 H2 CONECT O3 2 C3 H3 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O1 2 C1 H1 CONECT HA_1 1 C1 CONECT HA 1 C2 CONECT HB 1 C3 CONECT HC 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H6 1 O6 CONECT H1 1 O1 END HET GDA 25 HETNAM GDA 4-DEOXY-4-AMINO-BETA-D-GLUCOSE FORMUL GDA C6 H13 N1 O5 RESIDUE GDB 51 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C1' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT C1' 3 SG2 C2' C6' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' O21 O22 CONECT O21 1 N2' CONECT O22 1 N2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N4' C5' CONECT N4' 3 C4' O41 O42 CONECT O41 1 N4' CONECT O42 1 N4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET GDB 51 HETNAM GDB 1-(S-GLUTATHIONYL)-2,4-DINITROBENZENE FORMUL GDB C16 H19 N5 O10 S1 RESIDUE GDC 64 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P P1 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 O6 C5 N1 CONECT O6 1 C6 CONECT C5 3 N7 C6 C4 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1 4 C2A O1 O5 HC CONECT C2A 4 C1 C3 O2 H2A CONECT C3 4 C2A C4A O3 H3 CONECT C4A 4 C3 C5A O4 H4A CONECT C5A 4 C4A C6A O5 H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1 2 C1 P1 CONECT O2 2 C2A H2 CONECT O3 2 C3 HD CONECT O4 2 C4A H4 CONECT O5 2 C1 C5A CONECT O6A 2 C6A H6A CONECT P1 4 O2P O1 O1X O2X CONECT O1X 2 P1 H1PA CONECT O2X 1 P1 CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT HC 1 C1 CONECT H2A 1 C2A CONECT H3 1 C3 CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H2 1 O2 CONECT HD 1 O3 CONECT H4 1 O4 CONECT H6A 1 O6A CONECT H1PA 1 O1X END HET GDC 64 HETNAM GDC GUANOSINE-5'-DIPHOSPHATE-BETA-L-GALACTOSE FORMUL GDC C16 H25 N5 O16 P2 RESIDUE GDD 64 CONECT N2 3 C2 H2N1 H2N2 CONECT C2 3 N2 N1 N3 CONECT N1 3 C2 C6 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 2 PB HO2B CONECT O3B 1 PB CONECT O1B 2 PB C11 CONECT C11 4 O1B O51 C21 H11 CONECT O51 2 C11 C51 CONECT C51 4 O51 C61 C41 H51 CONECT C61 4 C51 O6A H611 H612 CONECT O6A 2 C61 H6A CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HC CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HD CONECT C41 4 C51 C31 O41 H41 CONECT O41 2 C41 HE CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT H11 1 C11 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H6A 1 O6A CONECT H21 1 C21 CONECT HC 1 O21 CONECT H31 1 C31 CONECT HD 1 O31 CONECT H41 1 C41 CONECT HE 1 O41 END HET GDD 64 HETNAM GDD GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE FORMUL GDD C16 H25 N5 O16 P2 RESIDUE GDE 18 CONECT OAA 2 CAH HOAA CONECT OAB 1 CAH CONECT OAC 2 CAI HOAC CONECT OAD 2 CAJ HOAD CONECT OAE 2 CAL HOAE CONECT CAF 3 CAI CAK HAF CONECT CAG 3 CAJ CAK HAG CONECT CAH 3 OAA OAB CAK CONECT CAI 3 OAC CAF CAL CONECT CAJ 3 OAD CAG CAL CONECT CAK 3 CAF CAG CAH CONECT CAL 3 OAE CAI CAJ CONECT HOAA 1 OAA CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET GDE 18 HETSYN GDE Gallate HETNAM GDE 3,4,5-trihydroxybenzoic acid FORMUL GDE C7 H6 O5 RESIDUE GDI 51 CONECT N1 3 C3 C4 H1 CONECT C2 4 C3 C6 H21C H22C CONECT C3 4 N1 C2 H31C H32C CONECT C4 4 N1 C5 C7 H4 CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C2 C5 H61C H62C CONECT C7 3 C4 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 H9 CONECT C10 4 N9 C11 C12 H10 CONECT C11 3 C10 N27 H11 CONECT C12 4 C10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C16 C20 C21 CONECT C20 3 C19 C22 H20 CONECT C21 3 C19 C23 H21 CONECT C22 3 C20 C24 H22 CONECT C23 3 C21 C24 H23 CONECT C24 3 C22 C23 C25 CONECT C25 2 C24 N26 CONECT N26 1 C25 CONECT N27 2 C11 H27 CONECT H11 1 C11 CONECT H1 1 N1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 C4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H9 1 N9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H27 1 N27 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET GDI 51 HETNAM GDI (2S)-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]P HETNAM 2 GDI ROPAN-2-YL]PIPERIDINE-2-CARBOXAMIDE FORMUL GDI C22 H24 N4 O1 RESIDUE GDL 28 CONECT C1 3 C2 O1 O5 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N1 O7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N1 3 C2 C7 HB CONECT O1 1 C1 CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O7 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HB 1 N1 CONECT HC 1 O3 CONECT HD 1 O4 CONECT H6 1 O6 END HET GDL 28 HETNAM GDL 2-ACETAMIDO-2-DEOXY-D-GLUCONO-1,5-LACTONE FORMUL GDL C8 H13 N1 O6 RESIDUE GDM 80 CONECT O1 1 C1 CONECT O2 2 C6 C23 CONECT O3 2 C7 C24 CONECT O4 1 C24 CONECT O5 2 C11 HO5 CONECT O6 2 C12 C27 CONECT O7 2 C17 C29 CONECT O8 1 C18 CONECT O9 1 C21 CONECT N1 3 C1 C20 HN1 CONECT N2 3 C24 HN21 HN22 CONECT C1 3 O1 N1 C2 CONECT C2 3 C1 C3 C22 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 O2 C5 C7 H6 CONECT C7 4 O3 C6 C8 H7 CONECT C8 3 C7 C9 C25 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 C26 H10 CONECT C11 4 O5 C10 C12 H11 CONECT C12 4 O6 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C28 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 O7 C16 C18 CONECT C18 3 O8 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 N1 C19 C21 CONECT C21 3 O9 C16 C20 CONECT C22 4 C2 H221 H222 H223 CONECT C23 4 O2 H231 H232 H233 CONECT C24 3 O3 O4 N2 CONECT C25 4 C8 H251 H252 H253 CONECT C26 4 C10 H261 H262 H263 CONECT C27 4 O6 H271 H272 H273 CONECT C28 4 C14 H281 H282 H283 CONECT C29 4 O7 H291 H292 H293 CONECT HO5 1 O5 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET GDM 80 HETNAM GDM GELDANAMYCIN FORMUL GDM C29 H40 N2 O9 RESIDUE GDN 51 CONECT N1 3 CA1 HN1 HN2A CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C1' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT C1' 3 SG2 C2' C6' CONECT C2' 3 C1' C3' N2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N2' 3 C2' O2A O2B CONECT O2A 1 N2' CONECT O2B 1 N2' CONECT N4' 3 C4' O4A O4B CONECT O4A 1 N4' CONECT O4B 1 N4' CONECT HN1 1 N1 CONECT HN2A 1 N1 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET GDN 51 HETNAM GDN GLUTATHIONE S-(2,4 DINITROBENZENE) FORMUL GDN C16 H19 N5 O10 S1 RESIDUE GDO 37 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 O6 CONECT N1 3 C6 C2 H1 CONECT C8 3 N9 N7 H2 CONECT N2 3 C2 H3 H4 CONECT O6 1 C6 CONECT N3 2 C4 C2 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H5 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H6 H7 CONECT C4' 4 C5' O4' C3' H8 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H9 H10 CONECT C2' 4 C3' O2' C1' H11 CONECT O2' 2 C2' H12 CONECT C1' 4 O4' C2' N9 H13 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N2 N3 CONECT OP3 2 P H14 CONECT H1 1 N1 CONECT H2 1 C8 CONECT H3 1 N2 CONECT H4 1 N2 CONECT H5 1 OP2 CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 C4' CONECT H9 1 C3' CONECT H10 1 C3' CONECT H11 1 C2' CONECT H12 1 O2' CONECT H13 1 C1' CONECT H14 1 OP3 END HET GDO 37 HETNAM GDO 3'-deoxy-guanosine 5'-monophosphate FORMUL GDO C10 H14 N5 O7 P1 RESIDUE GDP 43 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GDP 43 HETNAM GDP GUANOSINE-5'-DIPHOSPHATE FORMUL GDP C10 H15 N5 O11 P2 RESIDUE GDR 63 CONECT PB 4 O3A O1B O2B O3B CONECT O3A 2 PB PA CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT PA 4 O3A O1A O2A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5' H5'' CONECT C4D 4 C5D O4D C3D H4' CONECT O4D 2 C4D C1D CONECT C1D 4 O4D N9 C2D H1' CONECT N9 3 C1D C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2D 4 C1D O2D C3D H2' CONECT O2D 2 C2D HO2A CONECT C3D 4 C4D C2D O3D H3' CONECT O3D 2 C3D HO3A CONECT C1' 4 O3B C2' O5' HC1' CONECT C2' 4 C1' O2' C3' HC2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' HC3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' HC4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' HC5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' HC61 HC62 HC63 CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5' 1 C5D CONECT H5'' 1 C5D CONECT H4' 1 C4D CONECT H1' 1 C1D CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2D CONECT HO2A 1 O2D CONECT H3' 1 C3D CONECT HO3A 1 O3D CONECT HC1' 1 C1' CONECT HC2' 1 C2' CONECT HO2' 1 O2' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT HC4' 1 C4' CONECT HO4' 1 O4' CONECT HC5' 1 C5' CONECT HC61 1 C6' CONECT HC62 1 C6' CONECT HC63 1 C6' END HET GDR 63 HETNAM GDR GUANOSINE-5'-DIPHOSPHATE-RHAMNOSE FORMUL GDR C16 H25 N5 O15 P2 RESIDUE GDS 72 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 O1 N2 CONECT O1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 SG5 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 OE3 OE4 CONECT OE3 1 C3 CONECT OE4 2 C3 HO4 CONECT N4 3 CA4 C5 HN4 CONECT CA4 4 N4 C4 HA41 HA42 CONECT C4 3 CA4 OE5 OE6 CONECT OE5 1 C4 CONECT OE6 2 C4 HO6 CONECT C5 3 N4 O5 CA5 CONECT O5 1 C5 CONECT CA5 4 C5 N5 CB5 HA5 CONECT N5 3 CA5 CD6 HN5 CONECT CB5 4 CA5 SG5 HB51 HB52 CONECT SG5 2 SG2 CB5 CONECT CA6 4 C6 N6 CB6 HA6 CONECT C6 3 CA6 OE7 OE8 CONECT OE7 1 C6 CONECT OE8 2 C6 HO8 CONECT N6 3 CA6 HN61 HN62 CONECT CB6 4 CA6 CG6 HB61 HB62 CONECT CG6 4 CB6 CD6 HG61 HG62 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 OE2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO4 1 OE4 CONECT HN4 1 N4 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HO6 1 OE6 CONECT HA5 1 CA5 CONECT HN5 1 N5 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HA6 1 CA6 CONECT HO8 1 OE8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HG61 1 CG6 CONECT HG62 1 CG6 END HET GDS 72 HETNAM GDS OXIDIZED GLUTATHIONE DISULFIDE FORMUL GDS C20 H32 N6 O12 S2 RESIDUE GDT 81 CONECT C1 3 C2 C12 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT O37 1 C12 CONECT C12 3 C1 O37 N13 CONECT N13 3 C12 C14 HN13 CONECT C14 4 N13 C34 C15 H14 CONECT C34 4 C14 C36 O35 H34 CONECT C36 4 C34 H36 H36A H36B CONECT O35 2 C34 HO35 CONECT C15 3 C14 O33 N16 CONECT O33 1 C15 CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C31 C18 H17 CONECT C31 3 C17 O32 N30 CONECT O32 1 C31 CONECT N30 3 C31 C28 HN30 CONECT C28 4 N30 C29 C27 H28 CONECT C29 4 C28 H29 H29A H29B CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C24 H26 CONECT C24 3 C26 O25 N23 CONECT O25 1 C24 CONECT N23 3 C24 C22 HN23 CONECT C22 4 N23 C21 H22 H22A CONECT C21 4 C22 C19 H21 H21A CONECT C19 4 C21 O20 C18 H19 CONECT O20 2 C19 HO20 CONECT C18 4 C17 C19 H18 H18A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT HO35 1 O35 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT HN30 1 N30 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H27 1 C27 CONECT H26 1 C26 CONECT HN23 1 N23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H19 1 C19 CONECT HO20 1 O20 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET GDT 81 HETSYN GDT Glidobactin A HETNAM GDT (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydr HETNAM 2 GDT oxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]am HETNAM 3 GDT ino]-1-oxobutan-2-yl]dodeca-2,4-dienamide FORMUL GDT C27 H44 N4 O6 RESIDUE GDU 60 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET GDU 60 HETSYN GDU UDP-D-GALACTOPYRANOSE HETNAM GDU GALACTOSE-URIDINE-5'-DIPHOSPHATE FORMUL GDU C15 H24 N2 O17 P2 RESIDUE GDV 47 CONECT O1 1 C10 CONECT C10 3 O1 C12 N4 CONECT C12 4 C10 H121 H122 H123 CONECT N4 3 C10 C2 H4 CONECT C2 4 N4 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 HB CONECT O4 2 C4 HC CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 O5 H6C1 H6C2 CONECT O5 2 C6 HD CONECT C1 3 C2 N1 N2 CONECT N1 3 C5 C1 C7 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 N2 C9 CONECT N2 3 C1 C8 HE CONECT C9 3 C8 O2 N3 CONECT O2 1 C9 CONECT N3 3 C9 C11 HF CONECT C11 3 N3 C17 C13 CONECT C17 3 C11 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C11 C14 H13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H4 1 N4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT HB 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HD 1 O5 CONECT H7 1 C7 CONECT HE 1 N2 CONECT HF 1 N3 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET GDV 47 HETNAM GDV (5R,6R,7R,8S)-8-(ACETYLAMINO)-6,7-DIHYDROXY-5-(HYDROXYM HETNAM 2 GDV ETHYL)-N-PHENYL-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYR HETNAM 3 GDV IDINE-2-CARBOXAMIDE FORMUL GDV C17 H21 N4 O5 1+ RESIDUE GDX 63 CONECT N2 3 C2 HN21 HN22 CONECT C2 3 N2 N1 N3 CONECT N1 3 C2 C6 HN1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1D CONECT C1D 4 N9 C2D O4D H1' CONECT C2D 4 C1D O2D C3D H2' CONECT O2D 2 C2D HO2A CONECT C3D 4 C2D O3D C4D H3' CONECT O3D 2 C3D HO3A CONECT C4D 4 C3D O4D C5D H4' CONECT O4D 2 C1D C4D CONECT C5D 4 C4D O5D H5'2 H5'1 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 2 PB HOB2 CONECT O3B 1 PB CONECT O1B 2 PB C1' CONECT C1' 4 O1B O5' C2' HC1' CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' HC5' CONECT C6' 3 C5' O6A O6B CONECT O6A 1 C6' CONECT O6B 2 C6' HO6B CONECT C2' 4 C1' O2' C3' HC2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' HC3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C5' C3' O4' HC4' CONECT O4' 2 C4' HO4' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H1' 1 C1D CONECT H2' 1 C2D CONECT HO2A 1 O2D CONECT H3' 1 C3D CONECT HO3A 1 O3D CONECT H4' 1 C4D CONECT H5'2 1 C5D CONECT H5'1 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HC1' 1 C1' CONECT HC5' 1 C5' CONECT HO6B 1 O6B CONECT HC2' 1 C2' CONECT HO2' 1 O2' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT HC4' 1 C4' CONECT HO4' 1 O4' END HET GDX 63 HETNAM GDX GUANOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'-D-MANNOPYRAN HETNAM 2 GDX OSYL ESTER FORMUL GDX C16 H23 N5 O17 P2 RESIDUE GE1 24 CONECT C5 4 O C4 C6 H5 CONECT O 2 C5 C1 CONECT C1 4 O O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C5 C3 H41 H42 CONECT C6 4 C5 N1 H61 H62 CONECT N1 3 C6 HN11 HN12 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET GE1 24 HETNAM GE1 3,4-DIDEOXY-2,6-AMINO-ALPHA-D GALACTOPYRANOSE FORMUL GE1 C6 H14 N2 O2 RESIDUE GE2 23 CONECT C5 4 C C4 N6 H5 CONECT C 4 C5 C1 H1A H2 CONECT C1 4 C N1 C2 H1 CONECT N1 3 C1 HN11 HN12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O32 C4 H3 CONECT O32 2 C3 HOW CONECT C4 4 C5 C3 H41 H42 CONECT N6 3 C5 HN61 HN62 CONECT H5 1 C5 CONECT H1A 1 C CONECT H2 1 C CONECT H1 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HOW 1 O32 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET GE2 23 HETNAM GE2 3,5-DIAMINO-CYCLOHEXANOL FORMUL GE2 C6 H14 N2 O1 RESIDUE GE3 27 CONECT C 4 C1 O3 H1 H2A CONECT C1 4 C O11 C2 C41 CONECT O11 2 C1 HOB CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 OH H3 CONECT C4 4 C3 O4 O3 H4 CONECT O4 2 C4 HO4 CONECT O3 2 C C4 CONECT OH 2 C3 HOH CONECT N1 3 C2 C31 HN1 CONECT C31 4 N1 H311 H312 H313 CONECT C41 4 C1 H411 H412 H413 CONECT H1 1 C CONECT H2A 1 C CONECT HOB 1 O11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT HOH 1 OH CONECT HN1 1 N1 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET GE3 27 HETNAM GE3 5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL FORMUL GE3 C7 H15 N1 O4 RESIDUE GEE 16 CONECT C 3 O O1 CA CONECT N 3 CA H H2 CONECT O 1 C CONECT C1 4 O1 C2 H1A H1B CONECT O1 2 C C1 CONECT C2 4 C1 H2A H2B H2C CONECT CA 4 C N HA2 HA3 CONECT H 1 N CONECT H2 1 N CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H2C 1 C2 CONECT HA2 1 CA CONECT HA3 1 CA END HET GEE 16 HETNAM GEE ethyl glycinate FORMUL GEE C4 H9 N1 O2 RESIDUE GEG 20 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' H2' CONECT C1 4 C1' C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT N3 3 C3 H3N1 H3N2 CONECT H2' 1 O2' CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H3N1 1 N3 CONECT H3N2 1 N3 END HET GEG 20 HETNAM GEG (4E)-4-AMINOHEX-4-ENOIC ACID FORMUL GEG C6 H11 N1 O2 RESIDUE GEK 52 CONECT C 3 O CA OXT CONECT N 4 CA HN HNA H22 CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT SD 3 CE CG C5' CONECT CE 4 SD CZ HE HEA CONECT CG 4 CB SD HG HGA CONECT CZ 3 CE OZ1 OZ2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 SD C4' H5' H5'A CONECT OXT 1 C CONECT OZ1 1 CZ CONECT OZ2 1 CZ CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H22 1 N END HET GEK 52 HETSYN GEK CARBOXY-S-ADENOSYLMETHIONINE HETNAM GEK (2S)-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-d HETNAM 2 GEK ihydroxytetrahydrofuran-2-yl]methyl}(carboxylatomethyl) HETNAM 3 GEK sulfonio]-2-ammoniobutanoate FORMUL GEK C16 H22 N6 O7 S1 RESIDUE GEL 76 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 C11 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 P2 CONECT P2 4 O2 O1P O2P C22 CONECT O1P 1 P2 CONECT O2P 2 P2 HOP2 CONECT C22 4 P2 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 P3 CONECT P3 4 O3 O3P O4P O5P CONECT O3P 1 P3 CONECT O4P 2 P3 HOP4 CONECT O5P 2 P3 C31 CONECT C31 4 O5P C32 H311 H312 CONECT C32 4 C31 N3 H321 H322 CONECT N3 3 C32 HN31 HN32 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H2 1 C2 CONECT HOP2 1 O2P CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HOP4 1 O4P CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET GEL 76 HETNAM GEL 1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYCERO-3-PHOSPHOETHANO HETNAM 2 GEL LAMINE FORMUL GEL C20 H45 N1 O8 P2 RESIDUE GEM 28 CONECT C8 4 S7 C9 C10 HC8 CONECT S7 2 C8 C6 CONECT C6 4 S7 C5 HC61 HC62 CONECT C5 4 C6 N3 HC51 HC52 CONECT N3 3 C5 C1 HN3 CONECT C1 3 N3 N4 N2 CONECT N4 3 C1 HN41 HN42 CONECT N2 2 C1 HN21 CONECT C9 3 C8 O14 O15 CONECT O14 2 C9 HO41 CONECT O15 1 C9 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 HO31 CONECT HC8 1 C8 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN21 1 N2 CONECT HO41 1 O14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO31 1 O13 END HET GEM 28 HETSYN GEM 2-GUANIDINOETHYLTHIO)SUCCINIC ACID; GUANIDINOETHYL MERC HETSYN 2 GEM APTOSUCCINIC ACID; GEMSA HETNAM GEM (2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID FORMUL GEM C7 H13 N3 O4 S1 RESIDUE GEN 30 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 O9 H8 CONECT O9 2 C8 C10 CONECT C10 3 C1 C5 O9 CONECT C11 3 C7 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O14 C15 CONECT O14 2 C14 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H1 1 C1 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H4 1 O4 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H15 1 C15 CONECT H16 1 C16 END HET GEN 30 HETSYN GEN 5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE HETSYN 2 GEN ; 4',5,7-TRIHYDROXYISOFLAVONE; PRUNETOL; GENISTEOL HETNAM GEN GENISTEIN FORMUL GEN C15 H10 O5 RESIDUE GEO 29 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C2' 4 C1' F1 F2 C3' CONECT F1 1 C2' CONECT F2 1 C2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H3' 1 C3' CONECT H1 1 O3' END HET GEO 29 HETSYN GEO 2',2'-DIFLUORODEOXYCYTIDINE HETNAM GEO GEMCITABINE FORMUL GEO C9 H11 F2 N3 O4 RESIDUE GEP 53 CONECT N1 4 C2 C6 C7 C8 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C13 C17 HN6 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 HO3 CONECT O24 1 C22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN6 1 N16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO3 1 O23 END HET GEP 53 HETNAM GEP N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM HETNAM 2 GEP ION FORMUL GEP C19 H29 N2 O3 1+ RESIDUE GEQ 53 CONECT C1A 3 C2A C6A H1A CONECT C2A 3 C1A C3A C1B CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A N9A CONECT C6A 3 C1A C5A C7A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A N9A H8A CONECT N9A 3 C5A C8A H9A CONECT C1B 3 C2A O2B N1C CONECT O2B 1 C1B CONECT N1C 3 C1B C2C C6C CONECT C2C 4 N1C C3C H2C1 H2C2 CONECT C3C 4 C2C N4C H3C1 H3C2 CONECT N4C 3 C3C C5C C1D CONECT C5C 4 N4C C6C H5C1 H5C2 CONECT C6C 4 N1C C5C H6C1 H6C2 CONECT C1D 4 N4C C1E C1F H1D CONECT C1E 3 C1D C2E C6E CONECT C2E 3 C1E C3E H2E CONECT C3E 3 C2E C4E H3E CONECT C4E 3 C3E C5E H4E CONECT C5E 3 C4E C6E H5E CONECT C6E 3 C1E C5E C6F CONECT C1F 3 C1D C2F C6F CONECT C2F 3 C1F C3F H2F CONECT C3F 3 C2F C4F H3F CONECT C4F 3 C3F C5F H4F CONECT C5F 3 C4F C6F H5F CONECT C6F 3 C6E C1F C5F CONECT H1A 1 C1A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 N9A CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H1D 1 C1D CONECT H2E 1 C2E CONECT H3E 1 C3E CONECT H4E 1 C4E CONECT H5E 1 C5E CONECT H2F 1 C2F CONECT H3F 1 C3F CONECT H4F 1 C4F CONECT H5F 1 C5F END HET GEQ 53 HETSYN GEQ GENZ-10850 HETNAM GEQ 5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H-INDO HETNAM 2 GEQ LE FORMUL GEQ C26 H23 N3 O1 RESIDUE GER 54 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET GER 54 HETNAM GER GERAN-8-YL GERAN FORMUL GER C20 H34 RESIDUE GET 74 CONECT C11 4 O11 C21 O51 H111 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H311 CONECT O31 2 C31 H31 CONECT C41 4 C31 O41 C51 H411 CONECT O41 2 C41 H41 CONECT C51 4 C41 O51 C61 H511 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 C71 H611 CONECT O61 2 C61 H61 CONECT C71 4 C61 H711 H712 H713 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H421 CONECT C52 4 C42 O52 C62 H521 CONECT O52 2 C52 H52 CONECT C62 4 C12 C52 O62 H621 CONECT O62 2 C62 C13 CONECT C13 4 O62 C23 O53 H131 CONECT C23 4 C13 O23 C33 H231 CONECT O23 2 C23 H23 CONECT C33 4 C23 N33 C43 H331 CONECT N33 3 C33 C93 H33 CONECT C93 4 N33 H931 H932 H933 CONECT C43 4 C33 O43 C83 C53 CONECT O43 2 C43 H43 CONECT C83 4 C43 H831 H832 H833 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C13 C53 CONECT H111 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H311 1 C31 CONECT H31 1 O31 CONECT H411 1 C41 CONECT H41 1 O41 CONECT H511 1 C51 CONECT H611 1 C61 CONECT H61 1 O61 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H421 1 C42 CONECT H521 1 C52 CONECT H52 1 O52 CONECT H621 1 C62 CONECT H131 1 C13 CONECT H231 1 C23 CONECT H23 1 O23 CONECT H331 1 C33 CONECT H33 1 N33 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT H43 1 O43 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 CONECT H531 1 C53 CONECT H532 1 C53 END HET GET 74 HETSYN GET G418 HETNAM GET GENETICIN FORMUL GET C20 H40 N4 O10 RESIDUE GF1 32 CONECT O10 1 C7 CONECT C7 3 O10 N8 C2 CONECT N8 3 C7 C12 C9 CONECT C12 4 N8 C14 C13 H12 CONECT C14 3 C12 O16 O15 CONECT O16 2 C14 HO16 CONECT O15 1 C14 CONECT C13 4 C12 H13 H13A H13B CONECT C2 4 C7 C3 C1 H2 CONECT C3 4 C2 C9 C4 H3 CONECT C9 3 N8 C3 O11 CONECT O11 1 C9 CONECT C1 4 C2 C6 C17 H1 CONECT C6 4 C1 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C17 4 C1 C4 H17 H17A CONECT C4 4 C3 C5 C17 H4 CONECT H12 1 C12 CONECT HO16 1 O16 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H4 1 C4 END HET GF1 32 HETNAM GF1 (2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-metha HETNAM 2 GF1 noisoindol-2-yl]propanoic acid FORMUL GF1 C12 H15 N1 O4 RESIDUE GF2 37 CONECT F 1 C2' CONECT P 4 OP2 OP1 O5' OP3 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT OP2 2 P HOP2 CONECT C2' 4 F C1' C3' H2' CONECT OP1 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HOP2 1 OP2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP3 1 OP3 END HET GF2 37 HETNAM GF2 2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate) FORMUL GF2 C10 H13 F1 N5 O7 P1 RESIDUE GF4 24 CONECT O11 1 C3 CONECT C3 3 O11 C4 N2 CONECT C4 3 C3 C12 C5 CONECT C12 4 C4 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT C5 3 C4 C14 N1 CONECT C14 4 C5 H14 H14A H14B CONECT N1 3 C5 N2 H10 CONECT N2 3 C3 N1 C6 CONECT C6 3 N2 N10 N7 CONECT N10 3 C6 N9 HN10 CONECT N9 2 N10 N8 CONECT N8 2 N9 N7 CONECT N7 2 C6 N8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN10 1 N10 CONECT H10 1 N1 END HET GF4 24 HETNAM GF4 4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-py HETNAM 2 GF4 razol-3-one FORMUL GF4 C7 H10 N6 O1 RESIDUE GF7 31 CONECT O18 1 C16 CONECT C16 3 O18 C17 C9 CONECT C17 4 C16 H17 H17A H17B CONECT C9 3 C16 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C11 N1 CONECT N1 3 C6 C2 C5 CONECT C2 3 N1 O12 C3 CONECT O12 1 C2 CONECT C5 4 N1 C4 H5 H5A CONECT C4 4 C5 C3 C13 H4 CONECT C3 4 C2 C4 H3 H3A CONECT C13 3 C4 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 HO15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO15 1 O15 END HET GF7 31 HETNAM GF7 (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic a HETNAM 2 GF7 cid FORMUL GF7 C13 H13 N1 O4 RESIDUE GFA 42 CONECT O2 2 C13 C14 CONECT CL1 1 C10 CONECT O3 1 C15 CONECT O1 1 C7 CONECT N1 3 C16 C15 HN1 CONECT C12 3 C13 C11 H12 CONECT C8 3 C9 C7 C13 CONECT C9 3 C8 C10 H9 CONECT C6 3 C7 C1 C5 CONECT C7 3 O1 C8 C6 CONECT C13 3 O2 C12 C8 CONECT C1 3 C6 C2 H1 CONECT C10 3 CL1 C9 C11 CONECT C21 3 C16 C20 H21 CONECT C14 4 O2 C15 H14 H14A CONECT C16 3 N1 C21 C17 CONECT C4 3 C5 C3 H4 CONECT C15 3 O3 N1 C14 CONECT C11 3 C12 C10 H11 CONECT C20 3 C21 C19 H20 CONECT C17 3 C16 C18 H17 CONECT C5 3 C6 C4 H5 CONECT C18 3 C17 C19 H18 CONECT C3 3 C4 C2 H3 CONECT C19 3 C20 C18 H19 CONECT C2 3 C1 C3 H2 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H21 1 C21 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H5 1 C5 CONECT H18 1 C18 CONECT H3 1 C3 CONECT H19 1 C19 CONECT H2 1 C2 END HET GFA 42 HETNAM GFA 2-[4-chloro-2-(phenylcarbonyl)phenoxy]-N-phenylacetamid HETNAM 2 GFA e FORMUL GFA C21 H16 Cl1 N1 O3 RESIDUE GFB 63 CONECT O1P 2 P HO1P CONECT P 4 O1P O3P O2P O5' CONECT O3P 1 P CONECT O2P 2 P P1 CONECT O5' 2 P C5' CONECT P1 4 O2P O1 O1X O2X CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT C1' 4 O4' C2' N9 H1' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' O2' H2' CONECT O2' 2 C2' HO2' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT C4 3 N9 C5 N3 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C4 C2 CONECT C1 4 C2A O1 O5 H1 CONECT C2A 4 C1 C3 O2 H2A CONECT O1 2 P1 C1 CONECT O5 2 C1 C5A CONECT C3 4 C2A C4A O3 H3 CONECT O2 2 C2A HO2 CONECT C4A 4 C3 C5A O4 H4A CONECT O3 2 C3 HO3 CONECT C5A 4 O5 C4A C6A H5A CONECT O4 2 C4A HO4 CONECT C6A 4 C5A H6A H6AA H6AB CONECT O1X 1 P1 CONECT O2X 2 P1 HO2X CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2A 1 C2A CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H4A 1 C4A CONECT HO3 1 O3 CONECT H5A 1 C5A CONECT HO4 1 O4 CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO1P 1 O1P CONECT HO2X 1 O2X END HET GFB 63 HETNAM GFB GUANOSINE-5'-DIPHOSPHATE-BETA-L-FUCOPYRANOSE FORMUL GFB C16 H25 N5 O15 P2 RESIDUE GFC 49 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB H13 CONECT O1G 2 PG H14 CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA H15 CONECT O2B 1 PB CONECT O2G 2 PG H16 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 PB PG F3B CL3B CONECT F3B 1 C3B CONECT CL3B 1 C3B CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H13 1 O1B CONECT H14 1 O1G CONECT H15 1 O2A CONECT H16 1 O2G END HET GFC 49 HETNAM GFC 5'-O-[(S)-{[(S)-[(S)-chloro(fluoro)phosphonomethyl](hyd HETNAM 2 GFC roxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanos HETNAM 3 GFC ine FORMUL GFC C11 H16 Cl1 F1 N5 O12 P3 RESIDUE GFF 49 CONECT P1 4 O1A O2A O3A O5' CONECT O1A 2 P1 H1A CONECT O2A 1 P1 CONECT O3A 2 P1 P2 CONECT O5' 2 P1 C5' CONECT P2 4 O3A O1B O2B C3B CONECT O1B 2 P2 H1B CONECT O2B 1 P2 CONECT C3B 4 P2 F1B F2B P3 CONECT F1B 1 C3B CONECT F2B 1 C3B CONECT P3 4 C3B O1G O2G O3G CONECT O1G 2 P3 H1G CONECT O2G 1 P3 CONECT O3G 2 P3 H3G CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H1G 1 O1G CONECT H3G 1 O3G END HET GFF 49 HETNAM GFF 2'-DEOXY-5'-O-[({[DIFLUORO(PHOSPHONO)METHYL](HYDROXY)PH HETNAM 2 GFF OSPHORYL}OXY)(HYDROXY)PHOSPHORYL]GUANOSINE FORMUL GFF C11 H16 F2 N5 O12 P3 RESIDUE GFG 66 CONECT O63 2 C63 HO63 CONECT C63 4 O63 C53 H631 H632 CONECT C53 4 C63 O53 C43 H53 CONECT O53 2 C53 C13 CONECT C43 4 C53 O43 C33 H43 CONECT O43 2 C43 HO43 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C33 O23 C13 H23 CONECT O23 2 C23 HO23 CONECT C13 4 O53 C23 O13 H13 CONECT O13 2 C13 C32 CONECT C32 4 O13 C42 C22 H32 CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C42 HO42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C22 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO62 CONECT C22 4 C32 O52 C12 O1 CONECT C12 4 C22 O12 H121 H122 CONECT O12 2 C12 HO12 CONECT O1 2 C22 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT HO63 1 O63 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H53 1 C53 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H13 1 C13 CONECT H32 1 C32 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO62 1 O62 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO12 1 O12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET GFG 66 HETSYN GFG O-ALPHA-D-GLUCOPYRANOSYL-(1 3)-ALPHA-D-FRUCTOFURANOSYL- HETSYN 2 GFG (2 1)-ALPHA-D-GLUCOPYRANOSIDE HETNAM GFG ALPHA-D-GLUCOPYRANOSYL-(1->3)-ALPHA-D-FRUCTOFURANOSYL A HETNAM 2 GFG LPHA-D-GALACTOPYRANOSIDE FORMUL GFG C18 H32 O16 RESIDUE GFH 49 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT O5' 2 PA C5' CONECT PB 4 O3A O1B O2B C3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT C3B 4 PB F3B PG H3B CONECT F3B 1 C3B CONECT PG 4 C3B O1G O2G O3G CONECT O1G 2 PG HO1G CONECT O2G 2 PG HO2G CONECT O3G 1 PG CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT H3B 1 C3B CONECT HO1G 1 O1G CONECT HO2G 1 O2G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET GFH 49 HETNAM GFH 2'-DEOXY-5'-O-[(R)-{[(R)-[(R)-FLUORO(PHOSPHONO)METHYL]( HETNAM 2 GFH HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]GUANOSINE FORMUL GFH C11 H17 F1 N5 O12 P3 RESIDUE GFL 37 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' F H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT F 1 C2' CONECT HO3P 1 O3P CONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GFL 37 HETSYN GFL 2'-FLUORO-2-DEOXY-GUANOSINE-5'-MONOPHOSPHATE HETNAM GFL 2-AMINO-9-(2-DEOXY-2-FLUORO-5-O-PHOSPHONO-BETA-D-ARABIN HETNAM 2 GFL OFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE FORMUL GFL C10 H13 F1 N5 O7 P1 RESIDUE GFM 52 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB H16 CONECT O1G 2 PG H17 CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA H18 CONECT O2B 1 PB CONECT O2G 2 PG H19 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 PB PG F3B2 C3B3 CONECT F3B2 1 C3B CONECT C3B3 4 C3B HC3B HC3A HC3C CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HC3B 1 C3B3 CONECT HC3A 1 C3B3 CONECT HC3C 1 C3B3 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H16 1 O1B CONECT H17 1 O1G CONECT H18 1 O2A CONECT H19 1 O2G END HET GFM 52 HETNAM GFM 2'-deoxy-5'-O-[(S)-{[(S)-[(1R)-1-fluoro-1-phosphonoethy HETNAM 2 GFM l](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine FORMUL GFM C12 H19 F1 N5 O12 P3 RESIDUE GFP 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT F2 1 C2 CONECT P 4 O1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET GFP 28 HETNAM GFP 2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE-1-PHOSPHATE FORMUL GFP C6 H12 F1 O8 P1 RESIDUE GFT 37 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB1C HB2C CONECT OG 2 CB PAK CONECT CAA 4 PAK HAA1 HAA2 HAA3 CONECT OAC 1 PAK CONECT CAD 4 CAE CAF HAD1 HAD2 CONECT CAE 4 CAD CAG HAE1 HAE2 CONECT CAF 4 CAD CAH HAF1 HAF2 CONECT CAG 4 CAE CAJ HAG1 HAG2 CONECT CAH 4 CAF CAJ HAH1 HAH2 CONECT OAI 2 CAJ PAK CONECT CAJ 4 CAG CAH OAI HAJ CONECT PAK 4 OG CAA OAC OAI CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAJ 1 CAJ CONECT HXT 1 OXT END HET GFT 37 HETSYN GFT Cyclosarin bound Serine HETNAM GFT (2S)-2-azanyl-3-[cyclohexyloxy(methyl)phosphoryl]oxy-pr HETNAM 2 GFT opanoic acid FORMUL GFT C10 H20 N1 O5 P1 RESIDUE GG1 52 CONECT N1 3 C3 C25 C1 CONECT C4 4 C21 N6 H41 H42 CONECT C5 3 C22 N6 O2 CONECT C6 3 C8 C2 H6 CONECT C7 2 C8 C26 CONECT C8 3 C6 C7 C23 CONECT C10 3 C13 C24 C19 CONECT C13 3 C10 C15 H13 CONECT C15 3 C13 C21 H15 CONECT C17 3 C21 C19 H17 CONECT C20 3 C11 C16 C14 CONECT C21 3 C4 C15 C17 CONECT C22 3 C5 C3 C23 CONECT C24 3 C10 O6 O5 CONECT C26 2 C7 C11 CONECT O6 1 C24 CONECT O5 2 C24 HO5 CONECT C19 3 C10 C17 H19 CONECT N6 3 C4 C5 C1 CONECT O2 1 C5 CONECT C3 3 N1 C22 C2 CONECT C2 3 C6 C3 H2 CONECT C25 4 N1 H251 H252 H253 CONECT C1 3 N1 N6 O1 CONECT O1 1 C1 CONECT C23 3 C8 C22 H23 CONECT C11 4 C20 C26 H111 H112 CONECT C16 3 C20 C18 H16 CONECT C18 3 C16 C9 H18 CONECT C14 3 C20 C12 H14 CONECT C12 3 C14 C9 H12 CONECT C9 3 C18 C12 H9 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HO5 1 O5 CONECT H19 1 C19 CONECT H2 1 C2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H23 1 C23 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H9 1 C9 END HET GG1 52 HETNAM GG1 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-D HETNAM 2 GG1 IHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID FORMUL GG1 C26 H20 N2 O4 RESIDUE GG2 59 CONECT C1 3 C2 O4 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT O4 2 C1 C15 CONECT N6 2 C10 N1 CONECT C7 3 C22 N5 C44 CONECT C8 3 C13 N5 O3 CONECT C10 3 N6 C11 C12 CONECT C11 3 C10 O1 N3 CONECT C12 3 C10 C13 C17 CONECT C13 3 C8 C12 N1 CONECT C14 3 C16 C44 H14 CONECT C15 4 O4 H151 H152 H153 CONECT C16 3 C14 N2 C18 CONECT C19 3 N2 O2 C23 CONECT C20 4 C21 N2 H201 H202 CONECT C21 4 C20 C25 H211 H212 CONECT C22 3 C7 C18 H22 CONECT C24 4 N5 C17 H241 H242 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 N6 C13 C4 CONECT N5 3 C7 C8 C24 CONECT C44 3 C7 C14 H44 CONECT N2 3 C16 C19 C20 CONECT C18 3 C16 C22 H18 CONECT O3 1 C8 CONECT C25 4 C21 C23 H251 H252 CONECT O2 1 C19 CONECT C23 4 C19 C25 H231 H232 CONECT O1 1 C11 CONECT N3 3 C11 HN31 HN32 CONECT C17 4 C12 C24 H171 H172 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H44 1 C44 CONECT H18 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H171 1 C17 CONECT H172 1 C17 END HET GG2 59 HETNAM GG2 1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHE HETNAM 2 GG2 NYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CA HETNAM 3 GG2 RBOXAMIDE FORMUL GG2 C25 H25 N5 O4 RESIDUE GG3 49 CONECT C2 4 C7 N13 H21 H22 CONECT C6 4 N13 C22 H61 H62 CONECT C7 4 C2 C8 H71 H72 CONECT C8 4 C7 P14 P9 O13 CONECT O16 2 P14 HO16 CONECT P14 4 C8 O16 O17 O15 CONECT O17 1 P14 CONECT O15 2 P14 HO15 CONECT P9 4 C8 O11 O10 O12 CONECT O11 2 P9 HO11 CONECT O10 1 P9 CONECT O12 2 P9 HO12 CONECT O13 2 C8 HO13 CONECT N13 3 C2 C6 C21 CONECT C21 4 N13 H211 H212 H213 CONECT C22 4 C6 C26 H221 H222 CONECT C26 4 C22 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C33 C29 CONECT C33 3 C28 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C28 C30 H29 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO16 1 O16 CONECT HO15 1 O15 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 END HET GG3 49 HETNAM GG3 {1-HYDROXY-3-[METHYL(4-PHENYLBUTYL)AMINO]PROPANE-1,1-DI HETNAM 2 GG3 YL}BIS(PHOSPHONIC ACID) FORMUL GG3 C14 H25 N1 O7 P2 RESIDUE GG4 109 CONECT C1 4 C2 C19 C25 H1 CONECT C2 4 C1 C27 N5 H2 CONECT C3 4 C5 C16 H31A H32 CONECT C4 4 C7 N1 C28 H4 CONECT C5 4 C3 C17 H51 H52 CONECT C6 4 C12 C17 H61 H62 CONECT O1 1 N7 CONECT C7 4 C4 C28 H71 H72 CONECT C8 4 C13 C17 N3 H8 CONECT C9 4 C14 C18 N4 H9 CONECT C10 4 C15 C19 N5 H10 CONECT C11 4 C20 C26 N6 H11 CONECT C12 4 C6 C16 H121 H122 CONECT C13 3 C8 O6 N4 CONECT O2 2 C26 HO2 CONECT O3 1 N7 CONECT C14 3 C9 O7 N5 CONECT N1 3 C4 C32 HN1 CONECT C15 3 C10 O8 N6 CONECT C16 4 C3 C12 H161 H162 CONECT O6 1 C13 CONECT C17 4 C5 C6 C8 H17 CONECT C18 4 C9 C21 C22 C23 CONECT C19 4 C1 C10 H191 H192 CONECT C20 4 C11 C24 H201 H202 CONECT C21 4 C18 H211 H212 H213 CONECT N4 3 C9 C13 HN4 CONECT O7 1 C14 CONECT O8 1 C15 CONECT N2 2 C31 C36 CONECT C22 4 C18 H221 H222 H223 CONECT C23 4 C18 H231 H232 H233 CONECT C24 4 C20 C33 H241 H242 CONECT C25 4 C1 C30 H251 H252 CONECT C26 4 C11 O2 C32 H26 CONECT C27 4 C2 C29 H271 H272 CONECT C28 4 C4 C7 H281 H282 CONECT N3 3 C8 C41 HN3 CONECT O10 1 C32 CONECT N5 3 C2 C10 C14 CONECT N6 3 C11 C15 HN6 CONECT C32 3 N1 C26 O10 CONECT C33 4 C24 H331 H332 H333 CONECT O12 1 C41 CONECT C41 3 N3 O12 C36 CONECT C29 4 C27 C30 H291 H292 CONECT C30 4 C25 C29 H301 H302 CONECT C31 3 N2 C35 H31 CONECT C36 4 N2 C41 C34 H36 CONECT C34 3 C36 C35 H34 CONECT C35 3 C31 C34 N7 CONECT N7 3 O1 O3 C35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN4 1 N4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN3 1 N3 CONECT HN6 1 N6 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H34 1 C34 END HET GG4 109 HETNAM GG4 (2S,3AS,7AS)-1-[(2S)-2-{[(2S)-2-CYCLOHEXYL-2-({[(2R)-4- HETNAM 2 GG4 NITRO-2H-PYRROL-2-YL]CARBONYL}AMINO)ACETYL]AMINO}-3,3-D HETNAM 3 GG4 IMETHYLBUTANOYL]-N-{(1S)-1-[(1R)-2-(CYCLOPROPYLAMINO)-1 HETNAM 4 GG4 -HYDROXY-2-OXOETHYL]BUTYL}OCTAHYDRO-1H-INDOLE-2-CARBOXA HETNAM 5 GG4 MIDE FORMUL GG4 C37 H57 N7 O8 RESIDUE GG5 28 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 N9 H8 CONECT N9 3 C8 N11 HN9 CONECT N11 2 N9 C12 CONECT C12 3 C7 N11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 F19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT F19 1 C16 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 END HET GG5 28 HETNAM GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE FORMUL GG5 C14 H10 F1 N3 RESIDUE GG6 18 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C1 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C1 4 C2 O2 P H1 CONECT O2 2 C1 HO2 CONECT P 4 C1 O3 O4 O5 CONECT O3 1 P CONECT O4 2 P HO4 CONECT O5 2 P HO5 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET GG6 18 HETNAM GG6 [(1S,2S)-1,2-DIHYDROXYPROPYL]PHOSPHONIC ACID FORMUL GG6 C3 H9 O5 P1 RESIDUE GG7 15 CONECT O1A 1 P CONECT P 4 O1A O1B CA O1C CONECT O1B 2 P HO1B CONECT CA 4 P CB N HA CONECT CB 4 CA HB1 HB2 HB3 CONECT N 3 CA HN1 HN2 CONECT O1C 2 P HO1C CONECT HO1B 1 O1B CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN1 1 N CONECT HN2 1 N CONECT HO1C 1 O1C END HET GG7 15 HETNAM GG7 [(1R)-1-AMINOETHYL]PHOSPHONIC ACID FORMUL GG7 C2 H8 N1 O3 P1 RESIDUE GG9 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT O1 2 C3 P1 CONECT O2 2 C4 HO2 CONECT O3 2 C5 C8 CONECT O4 1 C7 CONECT O5 2 C7 HO5 CONECT P1 4 O1 O6 O7 O8 CONECT O6 2 P1 HO6 CONECT O7 2 P1 HO7 CONECT O8 1 P1 CONECT C8 4 O3 C9 C10 O14 CONECT C9 4 C8 F1 F2 H9 CONECT C10 3 C8 O9 O10 CONECT O9 1 C10 CONECT O10 2 C10 HO10 CONECT P2 4 O11 O12 O13 O14 CONECT O11 1 P2 CONECT O12 2 P2 HO12 CONECT O13 2 P2 HO13 CONECT O14 2 C8 P2 CONECT F1 1 C9 CONECT F2 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO13 1 O13 END HET GG9 42 HETNAM GG9 (3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOO HETNAM 2 GG9 XY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-C HETNAM 3 GG9 ARBOXYLIC ACID FORMUL GG9 C10 H14 F2 O14 P2 RESIDUE GGA 70 CONECT C1 3 O2 O4 C6 CONECT O2 1 C1 CONECT O4 2 C1 HO4 CONECT C6 4 C1 N8 C10 H6 CONECT N8 3 C6 HN81 HN82 CONECT C10 4 C6 C12 H101 H102 CONECT C12 4 C10 C14 H121 H122 CONECT C14 3 C12 O16 N18 CONECT O16 1 C14 CONECT N18 3 C14 C20 HN18 CONECT C20 4 N18 C22 C24 H20 CONECT C22 4 C20 H221 H222 H223 CONECT C24 3 C20 O26 N30 CONECT O26 1 C24 CONECT N30 3 C24 C29 HN30 CONECT C29 4 N30 P34 H291 H292 CONECT P34 4 C29 C33 O56 O58 CONECT C33 4 P34 C35 H331 H332 CONECT C35 4 C33 C37 H351 H352 CONECT C37 4 C35 C39 H371 H372 CONECT C39 4 C37 N44 H391 H392 CONECT N44 3 C39 C43 HN44 CONECT C43 4 N44 C45 H431 H432 CONECT C45 4 C43 C47 H451 H452 CONECT C47 4 C45 C49 H471 H472 CONECT C49 4 C47 N54 H491 H492 CONECT N54 3 C49 H541 H542 CONECT O56 1 P34 CONECT O58 2 P34 P60 CONECT P60 4 O58 O62 O64 O66 CONECT O62 2 P60 HO62 CONECT O64 2 P60 HO64 CONECT O66 1 P60 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN30 1 N30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HN44 1 N44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H541 1 N54 CONECT H542 1 N54 CONECT HO62 1 O62 CONECT HO64 1 O64 END HET GGA 70 HETNAM GGA D-GAMMA-GLUTAMYL-N-{[(R)-{4-[(4-AMINOBUTYL)AMINO]BUTYL} HETNAM 2 GGA (PHOSPHONOOXY)PHOSPHORYL]METHYL}-D-ALANINAMIDE FORMUL GGA C17 H37 N5 O9 P2 RESIDUE GGB 24 CONECT N 3 CA HN1A HN2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB OD HCG1 HCG2 CONECT C 3 CA OA1 OA2 CONECT OD 2 CG NE CONECT NE 3 OD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT HN1A 1 N CONECT HN2 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT HOA2 1 OA2 END HET GGB 24 HETSYN GGB L-2-AMINO-4-(GUANIDINOOXY)BUTYRIC ACID HETNAM GGB L-CANAVANINE FORMUL GGB C5 H12 N4 O3 RESIDUE GGC 56 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT C1 3 O11 O12 CA1 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 CB1 C1 N1 HA1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C10 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT C1' 3 C2' C8A H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C4A H4' CONECT C4A 3 C4' C8A C5' CONECT C8A 3 C1' C4A C8' CONECT C8' 3 C8A C7' H8' CONECT C7' 3 C8' C6' H7' CONECT C6' 3 C7' C5' H6' CONECT C5' 3 C4A C6' C10 CONECT C10 4 SG2 C5' H101 H102 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HO2 1 O12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H8' 1 C8' CONECT H7' 1 C7' CONECT H6' 1 C6' CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 END HET GGC 56 HETNAM GGC 1-MENAPHTHYL GLUTATHIONE CONJUGATE FORMUL GGC C21 H25 N3 O6 S1 RESIDUE GGD 161 CONECT CA1 4 CA2 OA1 OA5 HA11 CONECT CA2 4 CA1 CA3 OA2 HA21 CONECT CA3 4 CA2 CA4 OB1 HA31 CONECT CA4 4 CA3 CA5 OA4 HA41 CONECT CA5 4 CA4 CA6 OA5 HA51 CONECT CA6 4 CA5 OA6 HA61 HA62 CONECT OA1 2 CA1 CC3 CONECT OA2 2 CA2 HO21 CONECT OA4 2 CA4 HO41 CONECT OA5 2 CA1 CA5 CONECT OA6 2 CA6 HO61 CONECT OB6 2 CB6 HO6 CONECT CB1 4 CB2 OB1 OB5 HB11 CONECT CB2 4 CB1 CB3 OB2 HB21 CONECT CB3 4 CB2 CB4 OB3 HB31 CONECT CB4 4 CB3 CB5 OB4 HB41 CONECT CB5 4 CB4 CB6 OB5 HB51 CONECT CB6 4 OB6 CB5 HB61 HB62 CONECT OB1 2 CA3 CB1 CONECT OB2 2 CB2 HO2 CONECT OB3 2 CB3 HO3 CONECT OB4 2 CB4 HO4 CONECT OB5 2 CB1 CB5 CONECT CC3 4 OA1 CC4 HC31 HC32 CONECT CC4 4 CC3 OC6 CC6 HC41 CONECT OC6 2 CC4 CC5 CONECT CC5 3 OC6 OC7 C14 CONECT OC7 1 CC5 CONECT CC6 4 CC4 OC8 HC61 HC62 CONECT OC8 2 CC6 CC7 CONECT CC7 3 OC8 OC9 C31 CONECT OC9 1 CC7 CONECT C14 4 CC5 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 4 C23 C25 H241 H242 CONECT C31 4 CC7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C48 H301 H302 CONECT C48 4 C30 H481 H482 H483 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 H471 H472 H473 CONECT HA11 1 CA1 CONECT HA21 1 CA2 CONECT HA31 1 CA3 CONECT HA41 1 CA4 CONECT HA51 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HO21 1 OA2 CONECT HO41 1 OA4 CONECT HO61 1 OA6 CONECT HO6 1 OB6 CONECT HB11 1 CB1 CONECT HB21 1 CB2 CONECT HB31 1 CB3 CONECT HB41 1 CB4 CONECT HB51 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HO2 1 OB2 CONECT HO3 1 OB3 CONECT HO4 1 OB4 CONECT HC31 1 CC3 CONECT HC32 1 CC3 CONECT HC41 1 CC4 CONECT HC61 1 CC6 CONECT HC62 1 CC6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET GGD 161 HETSYN GGD GLUCOSYL-GALACTOSYL DIACYL-GLYCEROL HETNAM GGD NONADEC-10-ENOIC ACID 2-[3,4-DIHYDROXY-6-HYDROXYMETHYL- HETNAM 2 GGD 5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2- HETNAM 3 GGD YLOXY)-TETRAHYDRO-PYRAN-2-YLOXY]-1-OCTADEC-9-ENOYLOXYME HETNAM 4 GGD THYL-ETHYL ESTER FORMUL GGD C52 H94 O15 RESIDUE GGG 24 CONECT N1 3 CA1 HN1 HN1A CONECT CA1 4 N1 C1 HA1 HA1A CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 HA2 HA2A CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA3 HA3A CONECT C3 3 CA3 O3 O CONECT O3 1 C3 CONECT O 2 C3 HO CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HA2A 1 CA2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HO 1 O END HET GGG 24 HETNAM GGG glycylglycylglycine FORMUL GGG C6 H11 N3 O4 RESIDUE GGH 49 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 O6 N1 CONECT P1 4 O1A O2A O3A O5' CONECT P2 4 O3A O1B O2B C3B CONECT O6 1 C6 CONECT O1A 2 P1 HO1A CONECT O2A 1 P1 CONECT O3A 2 P1 P2 CONECT O5' 2 P1 C5' CONECT O1B 1 P2 CONECT O2B 2 P2 HO2B CONECT C3B 4 P2 P3 H3B1 H3B2 CONECT P3 4 C3B O1G O2G O3G CONECT O1G 2 P3 HO1G CONECT O2G 2 P3 HO2G CONECT O3G 1 P3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C4 C1' C8 CONECT N3 2 C2 C4 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HO1G 1 O1G CONECT HO2G 1 O2G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET GGH 49 HETNAM GGH 2'-DEOXY-5'-O-(HYDROXY{[HYDROXY(PHOSPHONOMETHYL)PHOSPHO HETNAM 2 GGH RYL]OXY}PHOSPHORYL)GUANOSINE FORMUL GGH C11 H18 N5 O12 P3 RESIDUE GGL 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET GGL 19 HETSYN GGL L-GLUTAMIC ACID HETNAM GGL GAMMA-L-GLUTAMIC ACID FORMUL GGL C5 H9 N1 O4 RESIDUE GGM 66 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 3 OA O3' CA1 CONECT OA 1 CA CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A N3B CONECT PG 4 O1G O2G N3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT O1G 1 PG CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT O2G 2 PG HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 CA C3' CONECT O3A 2 PA PB CONECT N3B 3 PB PG HN3B CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT CA1 3 CA CA2 CA6 CONECT NA1 3 CA2 CAM HNA1 CONECT CA2 3 CA1 NA1 CA3 CONECT CA3 3 CA2 CA4 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CAM 4 NA1 HAM HAMA HAMB CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO1B 1 O1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2A 1 O2A CONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HN3B 1 N3B CONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HNA1 1 NA1 CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM END HET GGM 66 HETSYN GGM MANT-GMPPNP HETNAM GGM 3'-O-(N-methylanthraniloyl)-beta:gamma-imidoguanosine-5 HETNAM 2 GGM '-triphosphate FORMUL GGM C18 H24 N7 O14 P3 RESIDUE GGO 47 CONECT C5 4 C6 N4 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C9 H8 CONECT C10 3 C9 O C14 CONECT C15 3 C7 C14 H15 CONECT C20 3 C21 C19 C27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 F CONECT C24 3 C22 C26 F25 CONECT C26 3 C24 C27 H26 CONECT N 3 C HN1 HN2 CONECT C 4 N C3 C19 H CONECT C3 4 C N4 H31 H32 CONECT N4 3 C5 C3 C16 CONECT C9 3 C8 C10 H9 CONECT O 2 C10 C12 CONECT C12 4 O O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 3 C10 C15 O13 CONECT C16 3 N4 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C20 C C18 H19 CONECT F 1 C22 CONECT F25 1 C24 CONECT C27 3 C20 C26 F28 CONECT F28 1 C27 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H26 1 C26 CONECT HN1 1 N CONECT HN2 1 N CONECT H 1 C CONECT H31 1 C3 CONECT H32 1 C3 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 END HET GGO 47 HETNAM GGO (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2, HETNAM 2 GGO 4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE FORMUL GGO C20 H19 F3 N2 O3 RESIDUE GGP 99 CONECT C1 4 C2 O6 C30 HC1 CONECT C2 4 C1 C3 O32 HC2 CONECT C3 4 C2 C4 O56 HC3 CONECT C4 4 C3 C5 O44 HC4 CONECT C5 4 C4 O6 O7 HC5 CONECT O6 2 C1 C5 CONECT O7 2 C5 C8 CONECT C8 3 O7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C18 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 C14 CONECT O13 2 C12 H13 CONECT C14 3 C12 O15 C16 CONECT O15 2 C14 H15 CONECT C16 3 C14 O17 C18 CONECT O17 2 C16 H17 CONECT C18 3 C10 C16 H18 CONECT C19 3 O20 C21 O31 CONECT O20 1 C19 CONECT C21 3 C19 C22 C29 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O24 C25 CONECT O24 2 C23 H24 CONECT C25 3 C23 O26 C27 CONECT O26 2 C25 H26 CONECT C27 3 C25 O28 C29 CONECT O28 2 C27 H28 CONECT C29 3 C21 C27 H29 CONECT C30 4 C1 O31 H301 H302 CONECT O31 2 C19 C30 CONECT O32 2 C2 C33 CONECT C33 3 O32 O34 C35 CONECT O34 1 C33 CONECT C35 3 C33 C36 C43 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 O38 C39 CONECT O38 2 C37 H38 CONECT C39 3 C37 O40 C41 CONECT O40 2 C39 H40 CONECT C41 3 C39 O42 C43 CONECT O42 2 C41 H42 CONECT C43 3 C35 C41 H43 CONECT O44 2 C4 C45 CONECT C45 3 O44 O46 C47 CONECT O46 1 C45 CONECT C47 3 C45 C48 C55 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 O50 C51 CONECT O50 2 C49 H50 CONECT C51 3 C49 O52 C53 CONECT O52 2 C51 H52 CONECT C53 3 C51 O54 C55 CONECT O54 2 C53 H54 CONECT C55 3 C47 C53 H55 CONECT O56 2 C3 C57 CONECT C57 3 O56 O58 C59 CONECT O58 1 C57 CONECT C59 3 C57 C60 C67 CONECT C60 3 C59 C61 H60 CONECT C61 3 C60 O62 C63 CONECT O62 2 C61 H62 CONECT C63 3 C61 O64 C65 CONECT O64 2 C63 H64 CONECT C65 3 C63 O66 C67 CONECT O66 2 C65 H66 CONECT C67 3 C59 C65 H67 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT H11 1 C11 CONECT H13 1 O13 CONECT H15 1 O15 CONECT H17 1 O17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H24 1 O24 CONECT H26 1 O26 CONECT H28 1 O28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H36 1 C36 CONECT H38 1 O38 CONECT H40 1 O40 CONECT H42 1 O42 CONECT H43 1 C43 CONECT H48 1 C48 CONECT H50 1 O50 CONECT H52 1 O52 CONECT H54 1 O54 CONECT H55 1 C55 CONECT H60 1 C60 CONECT H62 1 O62 CONECT H64 1 O64 CONECT H66 1 O66 CONECT H67 1 C67 END HET GGP 99 HETNAM GGP BETA-1,2,3,4,6-PENTA-O-GALLOYL-D-GLUCOPYRANOSE FORMUL GGP C41 H32 O26 RESIDUE GGS 65 CONECT C1 4 S1 C2 H1 H1A CONECT S1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 C11 H9 H9A CONECT PA 4 S1 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C9 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H19 H19A H19B CONECT O1A 1 PA CONECT O1B 1 PB CONECT C20 4 C18 H20 H20A H20B CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO3B 1 O3B END HET GGS 65 HETNAM GGS phosphonooxy-[(10E)-3,7,11,15-tetramethylhexadeca-2,6,1 HETNAM 2 GGS 0,14-tetraenyl]sulfanyl-phosphinic acid FORMUL GGS C20 H36 O6 P2 S1 RESIDUE GGT 114 CONECT O44 1 C48 CONECT C48 3 O44 C47 C44 CONECT C47 4 C48 H47 H47A H47B CONECT C44 4 C48 O43 C43 C45 CONECT O43 2 C44 HO43 CONECT C43 4 C44 O42 C42 H43 CONECT O42 2 C43 HO42 CONECT C42 4 C43 C41 H42 H42A CONECT C45 4 C44 C46 O41 H45 CONECT C46 4 C45 H46 H46A H46B CONECT O41 2 C45 C41 CONECT C41 4 C42 O41 O11 H41 CONECT O11 2 C41 C13 CONECT C13 4 O11 C14 C12 O6 CONECT C14 4 C13 C17 O12 C15 CONECT C17 4 C14 O12 H17 H17A CONECT O12 2 C14 C17 CONECT C15 4 C14 O8 C16 O7 CONECT O8 2 C15 C12 CONECT C12 4 C13 O8 C11 H12 CONECT C16 4 C15 O9 O10 H16 CONECT O9 2 C16 C33 CONECT C33 4 O9 H33 H33A H33B CONECT O10 2 C16 C32 CONECT C32 4 O10 H32 H32A H32B CONECT O7 2 C15 C11 CONECT C11 4 C12 O7 C7 H11 CONECT C7 3 C11 C6 C8 CONECT C6 3 C7 C31 C5 CONECT C31 4 C6 H31 H31A H31B CONECT O6 2 C13 C8 CONECT C8 3 C7 O6 C25 CONECT C25 3 C8 C26 C9 CONECT C26 3 C25 C5 C10 CONECT C5 3 C6 C26 H5 CONECT C10 3 C26 O4 C28 CONECT O4 2 C10 C30 CONECT C30 4 O4 H30 H30A H30B CONECT C28 3 C10 C27 C4 CONECT C27 3 C28 C9 C1 CONECT C9 3 C25 C27 O5 CONECT O5 2 C9 HO5 CONECT C4 4 C28 C3 O1 H4 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 3 C27 C2 O3 CONECT O3 1 C1 CONECT O1 2 C4 C1' CONECT C1' 4 O1 O1' C2' H1' CONECT O1' 2 C1' C5' CONECT C5' 4 O1' C9' C4' H5' CONECT C9' 4 C5' H9' H9'A H9'B CONECT C4' 4 C5' C3' O3' H4' CONECT C3' 4 C4' O2' C8' C2' CONECT O2' 2 C3' HO2' CONECT C8' 4 C3' H8' H8'A H8'B CONECT C2' 4 C1' C3' H2' H2'A CONECT O3' 2 C4' C6' CONECT C6' 3 O3' O4' C7' CONECT O4' 1 C6' CONECT C7' 4 C6' H7' H7'A H7'B CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT HO43 1 O43 CONECT H43 1 C43 CONECT HO42 1 O42 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H41 1 C41 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H11 1 C11 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H5 1 C5 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1' 1 C1' CONECT H5' 1 C5' CONECT H9' 1 C9' CONECT H9'A 1 C9' CONECT H9'B 1 C9' CONECT H4' 1 C4' CONECT HO2' 1 O2' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' END HET GGT 114 HETSYN GGT (1S,2R,3aS,4S,8S,10S,13aS)-13a-[(4-C-acetyl-2,6-dideoxy HETSYN 2 GGT -alpha-L-xylo-hexopyranosyl)oxy]-2-(dimethoxymethyl)-10 HETSYN 3 GGT ,12-dihydroxy-7-methoxy-5-methyl-11-oxo-3a,8,9,10,11,13 HETSYN 4 GGT a-hexahydro-4H-spiro[2,4-epoxyfuro[3,2-b]naphtho[2,3-h] HETSYN 5 GGT chromene-1,2'-oxiran]-8-yl 4-O-acetyl-2,6-dideoxy-3-C-m HETSYN 6 GGT ethyl-alpha-L-xylo-hexopyranoside HETNAM GGT Trioxacarcin A FORMUL GGT C42 H52 O20 RESIDUE GGV 126 CONECT C 4 O H HA HB CONECT N 3 C3 C6 HN CONECT O 2 C C3 CONECT C3 3 N O O4 CONECT O4 1 C3 CONECT C6 4 N C7 C60 H6 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 4 N9 C11 C47 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 O13 C14 H12 CONECT O13 2 C12 HO13 CONECT C14 4 C12 C15 N22 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N22 3 C14 C23 HN22 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 N26 C43 H25 CONECT N26 3 C25 C27 C41 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 N29 H28 CONECT N29 3 C28 C30 C41 CONECT C30 4 N29 C31 H30 H30A CONECT C31 3 C30 C32 N36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N36 C37 CONECT N36 2 C31 C35 CONECT C37 4 C35 C38 C39 O40 CONECT C38 4 C37 H38 H38A H38B CONECT C39 4 C37 H39 H39A H39B CONECT O40 2 C37 HO40 CONECT C41 3 N26 N29 O42 CONECT O42 1 C41 CONECT C43 4 C25 C44 C45 C46 CONECT C44 4 C43 H44 H44A H44B CONECT C45 4 C43 H45 H45A H45B CONECT C46 4 C43 H46 H46A H46B CONECT C47 4 C10 C48 H47 H47A CONECT C48 3 C47 C49 C53 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 C54 CONECT C52 3 C51 C53 H52 CONECT C53 3 C48 C52 H53 CONECT C54 3 C51 C55 N59 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 N59 H58 CONECT N59 2 C54 C58 CONECT C60 4 C6 C61 C62 C63 CONECT C61 4 C60 H61 H61A H61B CONECT C62 4 C60 H62 H62A H62B CONECT C63 4 C60 H63 H63A H63B CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT HO40 1 O40 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H61B 1 C61 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H62B 1 C62 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H63B 1 C63 END HET GGV 126 HETNAM GGV methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6 HETNAM 2 GGV -(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2, HETNAM 3 GGV 3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino} HETNAM 4 GGV -5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2 HETNAM 5 GGV -dimethylpropyl]carbamate FORMUL GGV C49 H63 N7 O7 RESIDUE GGW 104 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 HN5 CONECT C6 4 N5 C7 C48 H6 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 4 N9 C11 C35 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 O13 C14 H12 CONECT O13 2 C12 HO13 CONECT C14 4 C12 C15 N22 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N22 3 C14 C23 HN22 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 N26 C31 H25 CONECT N26 3 C25 C27 HN26 CONECT C27 3 N26 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 C30 CONECT C30 4 O29 H30 H30A H30B CONECT C31 4 C25 C32 C33 C34 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT C34 4 C31 H34 H34A H34B CONECT C35 4 C10 C36 H35 H35A CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C42 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT C42 3 C39 C43 N47 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 N47 H46 CONECT N47 2 C42 C46 CONECT C48 4 C6 C49 C50 C51 CONECT C49 4 C48 H49 H49A H49B CONECT C50 4 C48 H50 H50A H50B CONECT C51 4 C48 H51 H51A H51B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT HN26 1 N26 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H50B 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 END HET GGW 104 HETNAM GGW methyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5 HETNAM 2 GGW -hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa- HETNAM 3 GGW 3,8,11-triazatetradec-1-yl]carbamate FORMUL GGW C39 H53 N5 O7 RESIDUE GGX 119 CONECT N1 3 C2 C20 C23 CONECT C2 4 N1 C3 C9 H2 CONECT C3 3 C2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 C11 H5 CONECT C6 4 C5 C7 O54 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C26 N28 H8 CONECT C9 4 C2 C12 C13 C53 CONECT O10 1 C3 CONECT C11 4 C5 C19 H11 H11A CONECT C12 4 C9 H12 H12A H12B CONECT C13 4 C9 H13 H13A H13B CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C11 C14 C18 CONECT C20 3 N1 N21 O27 CONECT N21 3 C20 C22 C24 CONECT C22 3 N21 C23 H22 CONECT C23 3 N1 C22 H23 CONECT C24 4 N21 C25 H24 H24A CONECT C25 3 C24 N47 C51 CONECT C26 4 C8 C29 H26 H26A CONECT O27 1 C20 CONECT N28 3 C8 C30 HN28 CONECT C29 3 C26 C42 C46 CONECT C30 3 N28 O31 C32 CONECT O31 1 C30 CONECT C32 4 C30 N33 C37 H32 CONECT N33 3 C32 C34 HN33 CONECT C34 3 N33 O35 O41 CONECT O35 2 C34 C36 CONECT C36 4 O35 H36 H36A H36B CONECT C37 4 C32 C38 C39 C40 CONECT C38 4 C37 H38 H38A H38B CONECT C39 4 C37 H39 H39A H39B CONECT C40 4 C37 H40 H40A H40B CONECT O41 1 C34 CONECT C42 3 C29 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C55 CONECT C45 3 C44 C46 H45 CONECT C46 3 C29 C45 H46 CONECT N47 2 C25 C48 CONECT C48 3 N47 C49 C52 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C25 C50 H51 CONECT C52 4 C48 H52 H52A H52B CONECT C53 4 C9 H53 H53A H53B CONECT O54 2 C6 HO54 CONECT C55 3 C44 N56 C60 CONECT N56 2 C55 C57 CONECT C57 3 N56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C55 C59 H60 CONECT H2 1 C2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN28 1 N28 CONECT H32 1 C32 CONECT HN33 1 N33 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT HO54 1 O54 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 END HET GGX 119 HETNAM GGX methyl [(1S)-1-{[(1R,3S,4S)-4-{[(2S)-3,3-dimethyl-2-{3- HETNAM 2 GGX [(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imi HETNAM 3 GGX dazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyri HETNAM 4 GGX din-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]car HETNAM 5 GGX bamate FORMUL GGX C47 H59 N7 O6 RESIDUE GGY 59 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 O09 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 4 C04 F06 F07 F08 CONECT F06 1 C05 CONECT F07 1 C05 CONECT F08 1 C05 CONECT O09 2 C02 C10 CONECT C10 3 O09 C11 C31 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C29 CONECT C13 3 C12 C14 C27 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C25 CONECT C16 3 C15 C17 S24 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 C22 CONECT C21 4 N20 H211 H212 H213 CONECT C22 4 N20 H221 H222 H223 CONECT C23 3 C18 S24 H23 CONECT S24 2 C16 C23 CONECT C25 3 C15 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 C13 N26 N28 CONECT N28 3 C27 H281 H282 CONECT C29 3 C12 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C10 C30 C32 CONECT C32 3 C31 N33 O34 CONECT N33 3 C32 H331 H332 CONECT O34 1 C32 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H11 1 C11 CONECT H29 1 C29 CONECT H14 1 C14 CONECT H25 1 C25 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H30 1 C30 CONECT H331 1 N33 CONECT H332 1 N33 END HET GGY 59 HETNAM GGY 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PY HETNAM 2 GGY RIDIN-3-YL)-2-{[(1R,2Z)-4,4,4-TRIFLUORO-1-METHYLBUT-2-E HETNAM 3 GGY N-1-YL]OXY}BENZAMIDE FORMUL GGY C24 H25 F3 N4 O2 S1 RESIDUE GGZ 43 CONECT C2 3 N1 N3 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C2 C6 CONECT O3P 2 P1 HO3P CONECT P1 4 O3P O2' O1P O3' CONECT O2' 2 P1 C2' CONECT O1P 1 P1 CONECT O3' 2 P1 C3' CONECT C3' 4 O3' C4' C2' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P2 CONECT P2 4 O5' O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HO5P CONECT O6P 2 P2 S2 CONECT S2 4 O6P OS3 OS2 OS1 CONECT OS3 1 S2 CONECT OS2 2 S2 HOS2 CONECT OS1 1 S2 CONECT C2' 4 O2' C3' C1' H2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 HN61 HN62 CONECT N3 2 C2 C4 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HO3P 1 O3P CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5P 1 O5P CONECT HOS2 1 OS2 CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 END HET GGZ 43 HETNAM GGZ (2S,3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN-9-YL)-6-({[(R)-H HETNAM 2 GGZ YDROXY(SULFOOXY)PHOSPHORYL]OXY}METHYL)TETRAHYDROFURO[3, HETNAM 3 GGZ 4-D][1,3,2]DIOXAPHOSPHOL-2-OL 2-OXIDE FORMUL GGZ C10 H13 N5 O12 P2 S1 RESIDUE GH3 47 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'2 H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3'2 1 C3' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GH3 47 HETNAM GH3 3'-DEOXY-GUANOSINE-5'-TRIPHOSPHATE FORMUL GH3 C10 H16 N5 O13 P3 RESIDUE GHA 38 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C7 CONECT C5 4 C1 N4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT O9 2 C9 S9 CONECT S9 4 O9 O11 O12 O13 CONECT O11 1 S9 CONECT O12 1 S9 CONECT O13 1 S9 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 END HET GHA 38 HETSYN GHA GHAVAMIOL HETNAM GHA 1'-((1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL)-4-N-AMMONIUM)- HETNAM 2 GHA 1'-DEOXY-L-ERYTHRITOL-3'-SULFATE INNER SALT FORMUL GHA C9 H18 N1 O9 S1 3- RESIDUE GHC 52 CONECT C4 3 C5 N3 S4 CONECT C5 3 C4 C6 C1 CONECT C6 3 C5 N1 O6 CONECT C13 4 C3 C29 H13 H13A CONECT N1 3 C6 C2 HN1 CONECT N2 3 C2 HN2 HN2A CONECT C3 3 C13 S4 C1 CONECT N3 2 C4 C2 CONECT C29 4 C13 H29 H29A H29B CONECT S4 2 C4 C3 CONECT C2 3 N1 N2 N3 CONECT O6 1 C6 CONECT C1 3 C5 C3 SAT CONECT SAT 2 C1 CAZ CONECT CAZ 3 SAT CAJ CAI CONECT CAJ 3 CAZ CAL HAJ CONECT CAL 3 CAJ CBA HAL CONECT CAI 3 CAZ CAK HAI CONECT CAK 3 CAI CBA HAK CONECT CBA 3 CAL CAK CAX CONECT CAX 3 CBA OAE NAS CONECT OAE 1 CAX CONECT NAS 3 CAX CAP HNAS CONECT CAP 4 NAS CAW CBG HAP CONECT CAW 3 CAP OAG OAD CONECT OAG 2 CAW HOAG CONECT OAD 1 CAW CONECT CBG 4 CAP CAN HBG HBGA CONECT CAN 4 CBG CAV HAN HANA CONECT CAV 3 CAN OAF OAC CONECT OAF 2 CAV HOAF CONECT OAC 1 CAV CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HNAS 1 NAS CONECT HAP 1 CAP CONECT HOAG 1 OAG CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HOAF 1 OAF END HET GHC 52 HETNAM GHC N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]p HETNAM 2 GHC yrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid FORMUL GHC C20 H20 N4 O6 S2 RESIDUE GHE 48 CONECT N1 3 C2 C5 C6 CONECT C2 4 N1 C3 C1 H2 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 N1 C4 H51C H52C CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 H1 CONECT C6 3 N1 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O11 N2 CONECT O11 1 C11 CONECT N2 3 C11 C15 C12 CONECT C15 4 N2 C14 C16 H15 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 N2 C13 H121 H122 CONECT C16 3 C15 O16 O17 CONECT O16 1 C16 CONECT O17 2 C16 H17 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H1 1 O1 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H15 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H17 1 O17 END HET GHE 48 HETNAM GHE (2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxidanylide HETNAM 2 GHE ne-hexanoyl]pyrrolidine-2-carboxylic acid FORMUL GHE C16 H24 N2 O6 RESIDUE GHG 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB OG1 CD HG CONECT OG1 2 CG HG1 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE21 HE22 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HG1 1 OG1 CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET GHG 21 HETNAM GHG (2S,4S)-2,5-diamino-4-hydroxy-5-oxopentanoic acid (non- HETNAM 2 GHG preferred name) FORMUL GHG C5 H10 N2 O4 RESIDUE GHP 21 CONECT N 3 CA H H2 CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HC2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET GHP 21 HETNAM GHP (2R)-amino(4-hydroxyphenyl)ethanoic acid FORMUL GHP C8 H9 N1 O3 RESIDUE GHR 39 CONECT C1 3 N5 C2 N1 CONECT N5 3 C1 C5 H16 CONECT C5 4 N5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT N1 2 C1 O7 CONECT CL12 1 C12 CONECT C12 3 CL12 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 N9 CONECT N9 3 C9 C8 HN9 CONECT C8 3 N9 O8 O7 CONECT O8 1 C8 CONECT O7 2 N1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN9 1 N9 CONECT H16 1 N5 END HET GHR 39 HETNAM GHR [[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piper HETNAM 2 GHR idin-2-ylidene]amino] N-(4-chlorophenyl)carbamate FORMUL GHR C13 H16 Cl1 N3 O6 RESIDUE GHS 27 CONECT C10 3 O11 C9 O12 CONECT O11 1 C10 CONECT C9 4 C10 C8 H2 H3 CONECT C8 4 C9 C7 H4 H5 CONECT C7 4 C8 C6 H6 H7 CONECT C6 4 C7 C5 H8 H9 CONECT C5 4 C6 N4 H10 H11 CONECT N4 3 C5 C3 H12 CONECT C3 3 N4 N2 N1 CONECT N2 2 C3 H13 CONECT N1 3 C3 H14 H15 CONECT O12 2 C10 H1 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 N4 CONECT H13 1 N2 CONECT H14 1 N1 CONECT H15 1 N1 CONECT H1 1 O12 END HET GHS 27 HETNAM GHS 6-carbamimidamidohexanoic acid FORMUL GHS C7 H15 N3 O2 RESIDUE GHW 49 CONECT C4 3 C5 N3 S4 CONECT C5 3 C4 C6 C1 CONECT C6 3 C5 N1 O6 CONECT C13 4 C3 H13 H13A H13B CONECT N1 3 C6 C2 HN1 CONECT N2 3 C2 HN2 HN2A CONECT C3 3 C13 S4 C1 CONECT N3 2 C4 C2 CONECT S4 2 C4 C3 CONECT C2 3 N1 N2 N3 CONECT O6 1 C6 CONECT C1 3 C5 C3 SAT CONECT SAT 2 C1 CAZ CONECT CAZ 3 SAT CAJ CAI CONECT CAJ 3 CAZ CAL HAJ CONECT CAL 3 CAJ CBA HAL CONECT CAI 3 CAZ CAK HAI CONECT CAK 3 CAI CBA HAK CONECT CBA 3 CAL CAK CAX CONECT CAX 3 CBA OAE NAS CONECT OAE 1 CAX CONECT NAS 3 CAX CAP HNAS CONECT CAP 4 NAS CAW CBG HAP CONECT CAW 3 CAP OAG OAD CONECT OAG 1 CAW CONECT OAD 2 CAW HOAD CONECT CBG 4 CAP CAN HBG HBGA CONECT CAN 4 CBG CAV HAN HANA CONECT CAV 3 CAN OXT OAC CONECT OXT 2 CAV HXT CONECT OAC 1 CAV CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HNAS 1 NAS CONECT HAP 1 CAP CONECT HOAD 1 OAD CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HXT 1 OXT END HET GHW 49 HETNAM GHW N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d] HETNAM 2 GHW pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic aci HETNAM 3 GHW d FORMUL GHW C19 H18 N4 O6 S2 RESIDUE GI1 35 CONECT C1 3 C2 N10 N1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT C80 3 N10 C7 H80 CONECT N10 3 C1 C80 C5 CONECT O4 2 C4 HC CONECT C5 4 C4 N10 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT N1 3 C1 C7 H1 CONECT C7 3 C80 N1 C8 CONECT C8 4 C7 O8 O9 H8 CONECT O8 2 C8 HD CONECT C9 4 O9 H9C1 H9C2 H9C3 CONECT O9 2 C8 C9 CONECT H2 1 C2 CONECT H1 1 N1 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H80 1 C80 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H8 1 C8 CONECT HD 1 O8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET GI1 35 HETNAM GI1 METHOXYCARBONYL-SUBSTITUTED GLUCOIMIDAZOLE FORMUL GI1 C10 H17 N2 O6 1+ RESIDUE GI2 36 CONECT C1 4 C2 C7B H1C1 H1C2 CONECT C2 3 C1 O1 O5 CONECT C4 4 O1 H4C1 H4C2 H4C3 CONECT C1B 3 C2B N1B N2B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B N1B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HB CONECT O3B 2 C3B HC CONECT O4B 2 C4B HD CONECT N1B 3 C1B C5B C8B CONECT O6B 2 C6B H6B CONECT N2B 3 C1B C7B HA CONECT C7B 3 C1 N2B C8B CONECT C8B 3 N1B C7B H8B CONECT O1 2 C2 C4 CONECT O5 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H2B 1 C2B CONECT HA 1 N2B CONECT H3B 1 C3B CONECT HB 1 O2B CONECT H4B 1 C4B CONECT HC 1 O3B CONECT H5B 1 C5B CONECT HD 1 O4B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B 1 O6B CONECT H8B 1 C8B END HET GI2 36 HETNAM GI2 METHYL ACETATE-SUBSTITUTED GLUCOIMIDAZOLE FORMUL GI2 C11 H17 N2 O6 1+ RESIDUE GI3 30 CONECT C1 3 C2 N10 N1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT C80 3 N10 C7 H80 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT N10 3 C1 C80 C5 CONECT O4 2 C4 HC CONECT C5 4 C4 N10 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT N1 3 C1 C7 H1 CONECT C7 3 C80 N1 C8 CONECT C8 3 C7 O8 O9 CONECT O8 2 C8 H8 CONECT O9 1 C8 CONECT H2 1 C2 CONECT H1 1 N1 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT H80 1 C80 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H8 1 O8 END HET GI3 30 HETNAM GI3 CARBOXYLATE-SUBSTITUTED GLUCOIMIDAZOLE FORMUL GI3 C9 H13 N2 O6 1+ RESIDUE GI4 33 CONECT C1 4 C7B C2 H1C1 H1C2 CONECT C1B 3 C2B N1B N2B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B N1B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HB CONECT O3B 2 C3B HC CONECT O4B 2 C4B HD CONECT N1B 3 C1B C5B C8B CONECT O6B 2 C6B H6B CONECT N2B 3 C1B C7B HA CONECT C7B 3 C1 N2B C8B CONECT C8B 3 N1B C7B H8B CONECT C2 3 C1 O1 O5 CONECT O1 1 C2 CONECT O5 2 C2 H5 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2B 1 C2B CONECT HA 1 N2B CONECT H3B 1 C3B CONECT HB 1 O2B CONECT H4B 1 C4B CONECT HC 1 O3B CONECT H5B 1 C5B CONECT HD 1 O4B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B 1 O6B CONECT H8B 1 C8B CONECT H5 1 O5 END HET GI4 33 HETNAM GI4 METHYL ACETIC ACID-SUBSTITUTED GLUCOIMIDAZOLE FORMUL GI4 C10 H15 N2 O6 1+ RESIDUE GIA 41 CONECT F1 1 C1 CONECT C1 3 F1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 H7 H7A CONECT C8 4 C7 C9 N12 H8 CONECT C9 3 C8 O10 O11 CONECT O10 2 C9 HO10 CONECT O11 1 C9 CONECT N12 3 C8 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C17 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO10 1 O10 CONECT HN12 1 N12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET GIA 41 HETNAM GIA 3-fluoro-N-(naphthalen-2-ylcarbonyl)-D-phenylalanine FORMUL GIA C20 H16 F1 N1 O3 RESIDUE GIC 37 CONECT C 3 O CA OXT CONECT N 3 C1 C3 CA CONECT O 1 C CONECT C1 4 N C2 H1 H1A CONECT N1 3 C2 HN1 H15 CONECT O1 1 C3 CONECT C2 4 C1 N1 H2 H16 CONECT N2 3 C6 C7 HN2 CONECT C3 3 N O1 C4 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C12 CONECT C6 3 N2 C5 H6 CONECT C7 3 N2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT CA 4 C N HA HAA CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C5 C7 C11 CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HA 1 CA CONECT HAA 1 CA CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT H15 1 N1 CONECT H16 1 C2 CONECT HXT 1 OXT END HET GIC 37 HETNAM GIC N-(2-aminoethyl)-N-(1H-indol-3-ylacetyl)glycine FORMUL GIC C14 H17 N3 O3 RESIDUE GIF 23 CONECT C 4 N C1 H HA CONECT N 3 C C4 HN CONECT O 2 C5 HO CONECT C1 4 C C2 O2 H1 CONECT O1 2 C2 HO1 CONECT C2 4 C1 O1 C3 H2 CONECT O2 2 C1 HO2 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 N C3 H4 H4A CONECT C5 4 O C3 H5 H5A CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HO 1 O CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 END HET GIF 23 HETNAM GIF D-galacto-isofagomine FORMUL GIF C6 H13 N1 O3 RESIDUE GIG 53 CONECT C5 3 C6 C10 C2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N12 CONECT C8 3 C7 C9 F11 CONECT C10 3 C5 C9 H10 CONECT N12 3 C7 C13 HN12 CONECT C13 3 N12 N15 O14 CONECT C17 3 C16 C18 H17 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C16 H21 CONECT C24 3 C23 C25 H24 CONECT C36 4 O35 H361 H362 H363 CONECT O35 2 C36 C33 CONECT C33 3 O35 O34 N32 CONECT O34 1 C33 CONECT N32 3 C33 C27 HN32 CONECT C27 3 N32 N28 N26 CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 C30 C25 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C23 H31 CONECT C23 3 C24 C31 O22 CONECT O22 2 C23 C19 CONECT C19 3 C20 O22 C18 CONECT C16 3 C17 C21 N15 CONECT N15 3 C13 C16 HN15 CONECT O14 1 C13 CONECT C9 3 C8 C10 H9 CONECT F11 1 C8 CONECT C2 4 C5 F3 F4 F1 CONECT F3 1 C2 CONECT F4 1 C2 CONECT F1 1 C2 CONECT C18 3 C17 C19 H18 CONECT C25 3 C24 C29 N26 CONECT N26 2 C27 C25 CONECT H6 1 C6 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HN32 1 N32 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN15 1 N15 CONECT H9 1 C9 CONECT H18 1 C18 END HET GIG 53 HETNAM GIG METHYL (5-{4-[({[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMI HETNAM 2 GIG NO}CARBONYL)AMINO]PHENOXY}-1H-BENZIMIDAZOL-2-YL)CARBAMA HETNAM 3 GIG TE FORMUL GIG C23 H17 F4 N5 O4 RESIDUE GIL 77 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 H1N1 H1N2 CONECT N2 2 C7 HN1 CONECT C11 3 C12 N3 O1 CONECT C12 3 C11 C13 F1 CONECT N3 2 C11 C15 CONECT C13 3 C12 C14 N4 CONECT O1 2 C5 C11 CONECT C14 3 C13 C15 F2 CONECT C15 3 N3 C14 O2 CONECT N4 3 C13 C10 C16 CONECT O2 2 C15 C21 CONECT F1 1 C12 CONECT F2 1 C14 CONECT C21 3 O2 C22 C26 CONECT C22 3 C21 C23 C29 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C8 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C29 3 C22 O3 O4 CONECT O3 2 C29 HA CONECT O4 1 C29 CONECT C8 3 C24 O5 N5 CONECT C10 4 N4 C17 C18 H10 CONECT C16 4 N4 C19 C20 H16 CONECT C17 4 C10 H171 H172 H173 CONECT C18 4 C10 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C16 H201 H202 H203 CONECT O5 1 C8 CONECT N5 3 C8 C9 H5 CONECT C9 4 N5 C27 H9C1 H9C2 CONECT C27 4 C9 C28 C30 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C30 4 C27 H301 H302 H303 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HA 1 O3 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H5 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN1 1 N2 END HET GIL 77 HETSYN GIL PD0297121 HETNAM GIL 2-{[6-{3-[AMINO(IMINO)METHYL]PHENOXY}-4-(DIISOPROPYLAMI HETNAM 2 GIL NO)-3,5-DIFLUOROPYRIDIN-2-YL]OXY}-5-[(ISOBUTYLAMINO)CAR HETNAM 3 GIL BONYL]BENZOIC ACID FORMUL GIL C30 H35 F2 N5 O5 RESIDUE GIM 27 CONECT C1 3 C2 N10 N1 CONECT C2 4 C1 C3 O2 H2 CONECT N10 3 C1 C5 C8 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 N10 C4 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N1 H7 CONECT C8 3 N10 C7 H8 CONECT N1 3 C1 C7 H1 CONECT O3 2 C3 HB CONECT O2 2 C2 HA CONECT O4 2 C4 HC CONECT O6 2 C6 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1 1 N1 CONECT HB 1 O3 CONECT HA 1 O2 CONECT HC 1 O4 CONECT H6 1 O6 END HET GIM 27 HETSYN GIM (5S,6S,7R,8R)-5-(HYDROXYMETHYL)-1,5,6,7,8,8A-HEXAHYDROI HETSYN 2 GIM MIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL HETNAM GIM GLUCOIMIDAZOLE FORMUL GIM C8 H13 N2 O4 1+ RESIDUE GIN 53 CONECT C12 3 C01 N13 O14 CONECT C16 3 C21 N13 C17 CONECT C19 3 C20 C24 C18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C24 4 C19 C30 H241 H242 CONECT C30 4 C24 C31 H301 H302 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C33 N11 H321 H322 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C01 3 C12 C02 C06 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 N11 CONECT N11 3 C32 C06 HN11 CONECT N13 3 C12 C16 HN13 CONECT O14 1 C12 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 C23 CONECT C23 4 C18 F27 F28 F29 CONECT F27 1 C23 CONECT F28 1 C23 CONECT F29 1 C23 CONECT C36 3 C35 N37 O41 CONECT N37 3 C36 C38 HN37 CONECT C38 3 C33 N37 H38 CONECT O41 1 C36 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT HN11 1 N11 CONECT HN13 1 N13 CONECT H17 1 C17 CONECT HN37 1 N37 CONECT H38 1 C38 END HET GIN 53 HETNAM GIN 2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-P HETNAM 2 GIN ROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE FORMUL GIN C23 H22 F3 N3 O2 RESIDUE GIO 21 CONECT OP 1 CP CONECT CP 3 OP CAP N CONECT CAP 4 CP CBP NP HAP CONECT CBP 4 CAP CGP HBP1 HBP2 CONECT CGP 4 CBP CDP HGP1 HGP2 CONECT CDP 4 CGP NP HDP1 HDP2 CONECT NP 3 CAP CDP C CONECT C 3 NP O CA CONECT O 1 C CONECT CA 4 C N HAC1 HAC2 CONECT N 3 CP CA H CONECT HAP 1 CAP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HDP1 1 CDP CONECT HDP2 1 CDP CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT H 1 N END HET GIO 21 HETSYN GIO (8AR)-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE HETNAM GIO CYCLO-(GLYCINE-L-PROLINE) INHIBITOR FORMUL GIO C7 H10 N2 O2 RESIDUE GIP 54 CONECT C 3 OT1 OT2 CA CONECT OT1 2 C HOT1 CONECT OT2 1 C CONECT N 3 CA H11N H12N CONECT CA 4 C N CB HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CB2 4 SG2 CA2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE N2 CONECT OE 1 CD CONECT N2 3 CD CA2 HN21 CONECT CA2 4 CB2 N2 C2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO31 CONECT NE2 3 OF2 CD2 CG2 CONECT OF2 2 NE2 HOF2 CONECT CD2 4 SG2 NE2 OZ1 HD2 CONECT OZ1 2 CD2 HOZ1 CONECT CG2 3 NE2 CL1 CL2 CONECT CL1 3 CG2 CM1 HL1 CONECT CL2 3 CG2 CM2 HL2 CONECT CM1 3 CL1 CZ HM1 CONECT CM2 3 CL2 CZ HM2 CONECT CZ 3 CM1 CM2 I CONECT I 1 CZ CONECT HOT1 1 OT1 CONECT H11N 1 N CONECT H12N 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN21 1 N2 CONECT HA2 1 CA2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO31 1 O32 CONECT HOF2 1 OF2 CONECT HD2 1 CD2 CONECT HOZ1 1 OZ1 CONECT HL1 1 CL1 CONECT HL2 1 CL2 CONECT HM1 1 CM1 CONECT HM2 1 CM2 END HET GIP 54 HETNAM GIP S-(N-HYDROXY-N-IODOPHENYLCARBAMOYL)GLUTATHIONE FORMUL GIP C17 H23 I1 N4 O8 S1 RESIDUE GIQ 25 CONECT N3A 3 C3A C C2A CONECT C3A 3 N3A C1A C4A CONECT C1A 3 C3A N1A C10 CONECT N1A 2 C1A C2A CONECT C 4 N3A H1 H2 H3 CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C5A C10 N6A CONECT C10 3 C1A C6A C9A CONECT N6A 2 C6A C7A CONECT C7A 3 N6A C8A H7A CONECT C8A 3 C7A C9A H8A CONECT C9A 3 C10 C8A H9A CONECT N10 3 C2A H101 H102 CONECT C2A 3 N3A N1A N10 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H101 1 N10 CONECT H102 1 N10 END HET GIQ 25 HETSYN GIQ 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE HETNAM GIQ 3-METHYL-3H-IMIDAZO[4,5-F]QUINOLIN-2-AMINE FORMUL GIQ C11 H10 N4 RESIDUE GIR 23 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 CL1 C4 H3 CONECT CL1 1 C3 CONECT C4 4 C3 O5 C6 H4 CONECT O5 2 C4 HO5 CONECT C6 3 C4 N7 C8 CONECT N7 3 C6 C10 HN7 CONECT C8 3 C6 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 N7 N9 N11 CONECT N11 3 C10 H111 H112 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H111 1 N11 CONECT H112 1 N11 END HET GIR 23 HETNAM GIR GIRODAZOLE FORMUL GIR C6 H11 Cl1 N4 O1 RESIDUE GIS 34 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C6 N1 CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 C9 CONECT C9 4 C8 C10 CL H9 CONECT C10 3 C9 O2 O3 CONECT O2 1 C10 CONECT O3 2 C10 C11 CONECT C11 4 O3 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT N1 3 C4 C5 HN1 CONECT C5 3 N1 N2 N3 CONECT N2 2 C5 HN2 CONECT N3 3 C5 HN31 HN32 CONECT CL 1 C9 CONECT HXT 1 OXT CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET GIS 34 HETNAM GIS ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENYL)-CHLOROACETATE FORMUL GIS C12 H14 Cl1 N3 O4 RESIDUE GIV 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O1 2 C1 HA CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O2 2 C2 HB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O1 CONECT H3 1 C3 CONECT HB 1 O2 CONECT H4 1 C4 CONECT HC 1 O3 CONECT H5 1 C5 CONECT HD 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET GIV 24 HETNAM GIV BETA-L-GALACTOPYRANOSE FORMUL GIV C6 H12 O6 RESIDUE GIX 75 CONECT GA 4 NA NB NC ND CONECT NA 3 GA C1A C4A CONECT NB 3 GA C1B C4B CONECT NC 3 GA C1C C4C CONECT ND 3 GA C1D C4D CONECT C1A 3 NA C2A CHA CONECT O1A 2 CGA HO1A CONECT C1B 3 NB C2B CHB CONECT C1C 3 NC C2C CHC CONECT C1D 3 ND C2D CHD CONECT O1D 2 CGD HO1D CONECT C2A 3 C1A C3A CAA CONECT O2A 1 CGA CONECT C2B 3 C1B C3B CMB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT O2D 1 CGD CONECT C3A 3 C2A C4A CMA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 3 NB C3B CHC CONECT C4C 3 NC C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 3 C3B CBB HAB CONECT CAC 3 C3C CBC HAC CONECT CAD 4 C3D CBD HAD HADA CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 3 CAB HBB HBBA CONECT CBC 3 CAC HBC HBCA CONECT CBD 4 CAD CGD HBD HBDA CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C4A HHB CONECT CHC 3 C1C C4B HHC CONECT CHD 3 C1D C4C HHD CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT HO1A 1 O1A CONECT HO1D 1 O1D CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD END HET GIX 75 HETNAM GIX PROTOPORPHYRIN IX CONTAINING GA FORMUL GIX C34 H32 Ga1 N4 O4 5+ RESIDUE GJB 29 CONECT C 3 O CA NAL CONECT O 1 C CONECT CA 4 C CB HA1C HA2C CONECT CB 3 CA OAN NAB CONECT OAC 1 CA0 CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAP HAG CONECT CAH 3 CAF CAQ CAO CONECT CA0 3 OAC NAL NAB CONECT CAJ 4 NAL CAQ HAJ1 HAJ2 CONECT NAL 3 C CA0 CAJ CONECT OAN 1 CB CONECT NAB 3 CB CA0 HAB CONECT CAQ 4 CAH CAJ HAQ1 HAQ2 CONECT CAP 3 CAG CAO HAP CONECT CAO 3 CAH CAP HAO CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT HAB 1 NAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAP 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO 1 CAO CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ END HET GJB 29 HETNAM GJB 1-(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione FORMUL GJB C12 H12 N2 O3 RESIDUE GJW 37 CONECT C2 3 C1 N3 H2 CONECT C4 3 N3 C5 C9 CONECT C6 3 N3 C7 C10 CONECT C11 3 C12 C10 H11 CONECT C12 3 C11 C13 C21 CONECT N22 3 C23 C26 C21 CONECT C23 4 N22 C24 H23 H23A CONECT C26 4 N22 C25 H26 H26A CONECT C1 3 C2 C5 H1 CONECT N3 3 C2 C4 C6 CONECT C5 3 C4 C1 H5 CONECT C7 3 C6 N8 C13 CONECT N8 3 C7 C9 HN8 CONECT C9 3 C4 N8 O20 CONECT C10 3 C6 C11 H10 CONECT C13 3 C12 C7 H13 CONECT O20 1 C9 CONECT C21 4 C12 N22 H21 H21A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C26 C24 H25 H25A CONECT H2 1 C2 CONECT H11 1 C11 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H1 1 C1 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 END HET GJW 37 HETNAM GJW 7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4(5H) HETNAM 2 GJW -one FORMUL GJW C16 H17 N3 O1 RESIDUE GJZ 21 CONECT N1 3 C3 HN1 HN1A CONECT C2 4 C3 C4 C5 H2 CONECT C3 4 N1 C2 C4 H3 CONECT C4 4 C2 C3 H4 H4A CONECT C5 3 C2 C6 C7 CONECT C6 3 C5 C8 H6 CONECT C7 3 C5 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C8 C9 H10 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET GJZ 21 HETNAM GJZ (1R,2S)-2-phenylcyclopropanamine FORMUL GJZ C9 H11 N1 RESIDUE GK1 41 CONECT O2 1 C20 CONECT C20 3 O2 C19 H20 CONECT C19 3 C20 S N3 CONECT S 2 C19 C18 CONECT C18 3 S C17 H18 CONECT N3 2 C19 C17 CONECT C17 3 C18 N3 C13 CONECT C13 3 C17 C12 C14 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 C8 CONECT C11 3 C12 C16 N2 CONECT N2 2 C11 C10 CONECT C10 3 N2 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C16 C9 N1 CONECT N1 3 C8 C7 H1 CONECT C7 3 N1 C2 C6 CONECT C2 3 C7 C1 C3 CONECT C1 4 C2 H11 H12A H13 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 O1 C4 CONECT O1 2 C5 H1A CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H1 1 N1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H6 1 C6 CONECT H1A 1 O1 CONECT H4 1 C4 CONECT H3 1 C3 END HET GK1 41 HETNAM GK1 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1, HETNAM 2 GK1 3-thiazole-2-carbaldehyde FORMUL GK1 C20 H15 N3 O2 S1 RESIDUE GK3 48 CONECT N5 1 C5 CONECT C5 2 N5 C18 CONECT C18 3 C5 C2 C22 CONECT C2 3 C18 C29 H2 CONECT C29 3 C2 C19 H29 CONECT C19 3 C29 C15 H19 CONECT C22 3 C18 C15 H22 CONECT C15 3 C19 C22 N3 CONECT N3 3 C15 C3 HN3 CONECT C3 3 N3 O1 C25 CONECT O1 1 C3 CONECT C25 3 C3 C9 C10 CONECT C9 3 C25 C27 H9 CONECT C10 3 C25 C16 H10 CONECT C16 3 C10 C13 H16 CONECT C13 3 C16 C27 C28 CONECT C27 3 C9 C13 H27 CONECT C28 3 C13 C14 C23 CONECT C14 3 C28 C17 H14 CONECT C17 3 C14 C12 C20 CONECT C12 3 C17 O2 N7 CONECT O2 2 C12 C7 CONECT C7 3 O2 C21 N4 CONECT C21 4 C7 H21 H21A H21B CONECT N4 2 C7 N7 CONECT N7 2 C12 N4 CONECT C20 3 C17 C26 H20 CONECT C26 3 C20 C23 H26 CONECT C23 3 C28 C26 C1 CONECT C1 4 C23 H1 H1A H1B CONECT H2 1 C2 CONECT H29 1 C29 CONECT H19 1 C19 CONECT H22 1 C22 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H27 1 C27 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET GK3 48 HETNAM GK3 N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazo HETNAM 2 GK3 l-2-yl)-4-biphenylcarboxamide FORMUL GK3 C24 H18 N4 O2 RESIDUE GK4 47 CONECT O2 1 C17 CONECT C17 3 O2 N3 C14 CONECT N3 3 C17 C18 HN3 CONECT C18 4 N3 C19 H18 H18A CONECT C19 4 C18 C21 C20 H19 CONECT C21 4 C19 C20 H21 H21A CONECT C20 4 C19 C21 H20 H20A CONECT C14 3 C17 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C9 CONECT C9 3 C11 C7 C10 CONECT C7 3 C9 C8 C6 CONECT C8 4 C7 H8 H8A H8B CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C10 3 C9 C4 H10 CONECT C4 3 C5 C10 C3 CONECT C3 3 C4 N2 O1 CONECT N2 2 C3 N1 CONECT N1 2 N2 C2 CONECT O1 2 C3 C2 CONECT C2 3 N1 O1 C1 CONECT C1 4 C2 H1 H1A H1B CONECT HN3 1 N3 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET GK4 47 HETNAM GK4 N-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxad HETNAM 2 GK4 iazol-2-yl)biphenyl-4-carboxamide FORMUL GK4 C21 H21 N3 O2 RESIDUE GK5 50 CONECT C9 4 C4 H9 H9A H9B CONECT C22 4 C21 C18 H22 H22A CONECT C21 4 C22 C18 H21 H21A CONECT C18 4 C22 C21 N15 H18 CONECT C26 4 C25 C24 H26 H26A CONECT C25 4 C26 C24 H25 H25A CONECT C24 4 C26 C25 C23 H24 CONECT C4 3 C9 C8 C1 CONECT C8 3 C4 C13 H8 CONECT C13 3 C8 C7 H13 CONECT C7 3 C13 C12 C3 CONECT C12 3 C7 O16 N15 CONECT O16 1 C12 CONECT N15 3 C18 C12 HN15 CONECT C3 3 C7 C1 H3 CONECT C1 3 C4 C3 C2 CONECT C2 3 C1 C5 C6 CONECT C5 3 C2 C10 H5 CONECT C10 3 C5 C14 H10 CONECT C14 3 C10 C11 C17 CONECT C11 3 C14 C6 H11 CONECT C6 3 C2 C11 H6 CONECT C17 3 C14 O20 N19 CONECT O20 1 C17 CONECT N19 3 C17 C23 HN19 CONECT C23 4 C24 N19 H23 H23A CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H18 1 C18 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H8 1 C8 CONECT H13 1 C13 CONECT HN15 1 N15 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H6 1 C6 CONECT HN19 1 N19 CONECT H23 1 C23 CONECT H23A 1 C23 END HET GK5 50 HETSYN GK5 N3-cyclopropyl-N4'-(cyclopropylmethyl)-6-methyl-3,4'-bi HETSYN 2 GK5 phenyldicarboxamide HETNAM GK5 N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiph HETNAM 2 GK5 enyl-3,4'-dicarboxamide FORMUL GK5 C22 H24 N2 O2 RESIDUE GK6 65 CONECT O3 1 C24 CONECT C24 3 O3 N4 C21 CONECT N4 3 C24 C25 HN4 CONECT C25 4 N4 C26 H25 H25A CONECT C26 4 C25 C28 C27 H26 CONECT C28 4 C26 C27 H28 H28A CONECT C27 4 C26 C28 H27 H27A CONECT C21 3 C24 C20 C22 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 C17 CONECT C17 3 C18 C2 C16 CONECT C2 3 C17 C1 C3 CONECT C1 4 C2 H1 H1A H1B CONECT C16 3 C17 C5 H16 CONECT C5 3 C16 C4 N1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 O1 C7 CONECT O1 1 C6 CONECT C7 3 C6 C11 C8 CONECT C11 3 C7 C10 H11 CONECT C10 3 C11 N2 N3 CONECT N2 2 C10 C9 CONECT C9 3 N2 C8 H9 CONECT C8 3 C7 C9 H8 CONECT N3 3 C10 C15 C12 CONECT C15 4 N3 C14 H15 H15A CONECT C14 4 C15 O2 H14 H14A CONECT O2 2 C14 C13 CONECT C13 4 O2 C12 H13 H13A CONECT C12 4 N3 C13 H12 H12A CONECT HN4 1 N4 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H16 1 C16 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 END HET GK6 65 HETSYN GK6 N-(4'-{[(cyclopropylmethyl)amino]carbonyl}-6-methyl-3-b HETSYN 2 GK6 iphenylyl)-2-(4-morpholinyl)-4-pyridinecarboxamide HETNAM GK6 N-{4'-[(cyclopropylmethyl)carbamoyl]-6-methylbiphenyl-3 HETNAM 2 GK6 -yl}-2-morpholin-4-ylpyridine-4-carboxamide FORMUL GK6 C28 H30 N4 O3 RESIDUE GK8 27 CONECT C 4 O4 CA H HA CONECT N 3 CA HN HNA CONECT AS 4 O1 O2 O3 O4 CONECT O1 2 AS H11 CONECT O2 2 AS H12 CONECT O3 2 AS H13 CONECT O4 2 C AS CONECT CA 4 C N CB HAA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HND1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HND1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT H11 1 O1 CONECT H12 1 O2 CONECT H13 1 O3 END HET GK8 27 HETNAM GK8 {[(2S)-2-amino-3-(1H-imidazol-5-yl)propyl]oxy}(trihydro HETNAM 2 GK8 xy)-lambda~5~-arsanyl FORMUL GK8 C6 H13 As1 N3 O4 RESIDUE GKD 62 CONECT N2 3 C2 H2N1 H2N2 CONECT C2 3 N2 N1 N3 CONECT N1 3 C2 C6 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT O1B 2 PB C1G CONECT C1G 4 O1B O5G C2G H1G CONECT O5G 2 C1G C5G CONECT C5G 4 O5G C6G C4G H5G CONECT C6G 4 C5G O6A H6G1 H6G2 CONECT O6A 2 C6G H6A CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G HC CONECT C3G 4 C2G O3G C4G H3G CONECT O3G 2 C3G HD CONECT C4G 3 C5G C3G O4G CONECT O4G 1 C4G CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1A 1 O1A CONECT H3B 1 O3B CONECT H1G 1 C1G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H6A 1 O6A CONECT H2G 1 C2G CONECT HC 1 O2G CONECT H3G 1 C3G CONECT HD 1 O3G END HET GKD 62 HETNAM GKD GUANOSINE 5'-DIPHOSPHATE-4-KETO-BETA-L-GULOSE FORMUL GKD C16 H23 N5 O16 P2 RESIDUE GKE 64 CONECT N2 3 C2 H2N1 HA2 CONECT C2 3 N2 N1 N3 CONECT N1 3 C2 C6 HA CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 HB CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' HC CONECT C2' 4 C1' O2' C3' HD CONECT O2' 2 C2' H2' CONECT C3' 4 C2' O3' C4' HE CONECT O3' 2 C3' H3' CONECT C4' 4 C3' O4' C5' HF CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' HA1 HB2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT O1B 2 PB C1G CONECT C1G 4 O1B O5G C2G HG CONECT O5G 2 C1G C5G CONECT C5G 4 O5G C6G C4G HI CONECT C6G 4 C5G O6A HB1 HC2 CONECT O6A 2 C6G H6A CONECT C2G 4 C1G O2G C3G HH CONECT O2G 2 C2G H2G CONECT C3G 4 C2G O3G C4G H3G CONECT O3G 2 C3G HJ CONECT C4G 4 C5G C3G O4G H4G CONECT O4G 2 C4G HK CONECT H2N1 1 N2 CONECT HA2 1 N2 CONECT HA 1 N1 CONECT HB 1 C8 CONECT HC 1 C1' CONECT HD 1 C2' CONECT H2' 1 O2' CONECT HE 1 C3' CONECT H3' 1 O3' CONECT HF 1 C4' CONECT HA1 1 C5' CONECT HB2 1 C5' CONECT H1A 1 O1A CONECT H3B 1 O3B CONECT HG 1 C1G CONECT HI 1 C5G CONECT HB1 1 C6G CONECT HC2 1 C6G CONECT H6A 1 O6A CONECT HH 1 C2G CONECT H2G 1 O2G CONECT H3G 1 C3G CONECT HJ 1 O3G CONECT H4G 1 C4G CONECT HK 1 O4G END HET GKE 64 HETNAM GKE GUANOSINE 5'-DIPHOSPHATE-BETA-L-GULOSE FORMUL GKE C16 H25 N5 O16 P2 RESIDUE GKK 46 CONECT CL1 1 C19 CONECT C1 4 N1 H1 H1A H1B CONECT C2 4 C3 N1 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 N2 H4 CONECT C5 4 C4 N1 H5 H5A CONECT C9 3 C10 C8 H9 CONECT C10 3 C9 C11 H10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C12 CONECT C6 4 C7 N2 H6 H6A CONECT N1 3 C1 C2 C5 CONECT C12 3 C7 C13 C11 CONECT C13 4 C12 F1 F2 F3 CONECT C14 3 C15 N2 C20 CONECT C15 3 C14 C16 H15 CONECT N2 3 C4 C6 C14 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 2 C17 N3 CONECT N3 1 C18 CONECT C19 3 CL1 C17 C20 CONECT C20 3 C14 C19 H20 CONECT C11 3 C10 C12 H11 CONECT F1 1 C13 CONECT F2 1 C13 CONECT F3 1 C13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H11 1 C11 END HET GKK 46 HETNAM GKK 2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoro HETNAM 2 GKK methyl)benzyl]amino}benzonitrile FORMUL GKK C20 H19 Cl1 F3 N3 RESIDUE GKL 43 CONECT O1 2 C1 H25 CONECT C1 4 O1 C2 C3 H26 CONECT C2 4 C1 N2 H1 H2 CONECT C3 4 C1 N1 C4 H3 CONECT N1 3 C3 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 C7 H8 CONECT C6 4 C5 H9 H10 H11 CONECT C7 4 C5 H12 H13 H14 CONECT N2 3 C2 C8 H15 CONECT C8 4 N2 C C10 H16 CONECT C 3 C8 O OXT CONECT O 1 C CONECT C10 4 C8 C11 C12 H17 CONECT C11 4 C10 H18 H19 H20 CONECT C12 4 C10 H21 H22 H23 CONECT OXT 2 C HXT CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 N1 CONECT H5 1 N1 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 N2 CONECT H16 1 C8 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C12 CONECT HXT 1 OXT CONECT H25 1 O1 CONECT H26 1 C1 END HET GKL 43 HETNAM GKL N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valine FORMUL GKL C12 H26 N2 O3 RESIDUE GKR 22 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 C5 H42 CONECT O4 2 C4 H41 CONECT O5 2 C5 HO51 CONECT C5 4 C4 O5 C6 H51 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 1 C6 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H42 1 C4 CONECT H41 1 O4 CONECT HO51 1 O5 CONECT H51 1 C5 END HET GKR 22 HETNAM GKR D-GLUCARATE FORMUL GKR C6 H8 O8 2- RESIDUE GL0 24 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 O2 C1 C3 H2 CONECT C3 4 C2 C4 H3 O3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H3 1 C3 CONECT O3 2 C3 HO3 CONECT HO3 1 O3 CONECT HO1 1 O1 END HET GL0 24 HETNAM GL0 beta-D-gulopyranose FORMUL GL0 C6 H12 O6 RESIDUE GL1 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT P 4 O1 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET GL1 29 HETSYN GL1 ALPHA-D-GALACTOSE-1-PHOSPHATE HETNAM GL1 1-O-phosphono-alpha-D-galactopyranose FORMUL GL1 C6 H13 O9 P1 RESIDUE GL2 31 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 O8 N1 CONECT O8 1 C8 CONECT N1 3 C8 C7 N3 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT N3 3 N1 HN31 HN32 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET GL2 31 HETNAM GL2 3-AMINO-8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3-DIA HETNAM 2 GL2 ZA-SPIRO[4.5]DECANE-2,4-DIONE FORMUL GL2 C8 H13 N3 O7 RESIDUE GL3 10 CONECT CA 4 N C HA1 HA2 CONECT N 3 CA H H2 CONECT C 3 CA O S CONECT O 1 C CONECT S 2 C HS CONECT HA1 1 CA CONECT HA2 1 CA CONECT H 1 N CONECT H2 1 N CONECT HS 1 S END HET GL3 10 HETNAM GL3 THIOGLYCIN FORMUL GL3 C2 H5 N1 O1 S1 RESIDUE GL4 29 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 S8 N1 CONECT S8 1 C8 CONECT N1 3 C8 C7 HN1 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HN1 1 N1 END HET GL4 29 HETNAM GL4 8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2-THIOXO-6-OXA-1,3-DI HETNAM 2 GL4 AZA-SPIRO[4.5]DECAN-4-ONE FORMUL GL4 C8 H12 N2 O6 S1 RESIDUE GL5 30 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 O8 N1 CONECT O8 1 C8 CONECT N1 3 C8 C7 O9 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT O9 2 N1 HO9 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HO9 1 O9 END HET GL5 30 HETNAM GL5 3,8,9,10-TETRAHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3-DIAZA-S HETNAM 2 GL5 PIRO[4.5]DECANE-2,4-DIONE FORMUL GL5 C8 H12 N2 O8 RESIDUE GL6 36 CONECT P 4 O11 O13 O12 N1 CONECT O11 1 P CONECT O13 2 P C16 CONECT O12 2 P C15 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT N1 3 P C1 HN1 CONECT C1 4 O5 N1 C2 H1 CONECT C15 4 O12 H151 H152 H153 CONECT C16 4 O13 H161 H162 H163 CONECT C2 4 O2 C1 C3 H2 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 O4 C3 C5 H4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 O6 C5 H61 H62 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET GL6 36 HETNAM GL6 (3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YL HETNAM 2 GL6 )-PHOSPHORAMIDIC ACID DIMETHYL ESTER FORMUL GL6 C8 H18 N1 O8 P1 RESIDUE GL7 32 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 O8 N1 CONECT O8 1 C8 CONECT N1 3 C8 C7 C9 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT C9 4 N1 H91 H92 H93 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET GL7 32 HETNAM GL7 8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-3-METHYL-6-OXA-1,3-DI HETNAM 2 GL7 AZA-SPIRO[4.5]DECANE-2,4-DIONE FORMUL GL7 C9 H14 N2 O7 RESIDUE GL8 76 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 O1 H5 CONECT C6 4 C1 C5 C12 C14 CONECT C7 3 C8 C13 O2 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C15 H9 CONECT C10 3 C15 N1 H10 CONECT C11 4 C12 N1 H111 H112 CONECT C12 4 C6 C11 H121 H122 CONECT C13 3 C7 C14 O1 CONECT C14 3 C6 C13 C15 CONECT C15 3 C9 C10 C14 CONECT C16 4 O2 H161 H162 H163 CONECT C17 4 C18 N1 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N2 H241 H242 CONECT C25 3 C26 O25 N2 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 C32 CONECT C32 3 C31 O32 N2 CONECT O1 2 C5 C13 CONECT O2 2 C7 C16 CONECT O3 2 C3 HA CONECT O25 1 C25 CONECT O32 1 C32 CONECT N1 3 C10 C11 C17 CONECT N2 3 C24 C25 C32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT HA 1 O3 END HET GL8 76 HETSYN GL8 (4AR,6S,8AR)-11-[8-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2 HETSYN 2 GL8 -YL)OCTYL]-6-HYDROXY-3-METHOXY-5,6,9,10-TETRAHYDRO-4AH- HETSYN 3 GL8 [1]BENZOFURO[3A,3,2-EF][2]BENZAZEPIN-11-IUM HETNAM GL8 GALANTHAMINE DERIVATIVE FORMUL GL8 C32 H37 N2 O5 1+ RESIDUE GL9 36 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 O8 N1 CONECT O8 1 C8 CONECT N1 3 C8 C7 N3 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT N3 3 N1 C9 HN3 CONECT C9 3 N3 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 H101 H102 H103 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET GL9 36 HETNAM GL9 N-(8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2,4-DIOXO-6-OXA-1, HETNAM 2 GL9 3-DIAZA-SPIRO[4.5]DEC-3-YL-ACETAMIDE FORMUL GL9 C10 H15 N3 O8 RESIDUE GLA 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GLA 24 HETNAM GLA ALPHA D-GALACTOSE FORMUL GLA C6 H12 O6 RESIDUE GLB 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GLB 24 HETNAM GLB BETA-D-GALACTOSE FORMUL GLB C6 H12 O6 RESIDUE GLC 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GLC 24 HETNAM GLC ALPHA-D-GLUCOSE FORMUL GLC C6 H12 O6 RESIDUE GLD 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET GLD 22 HETNAM GLD 4,6-DIDEOXYGLUCOSE FORMUL GLD C6 H12 O4 RESIDUE GLE 58 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 P2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C31 CONECT C31 4 O3 C32 H311 H312 CONECT C32 4 C31 F31 F32 F33 CONECT F31 1 C32 CONECT F32 1 C32 CONECT F33 1 C32 CONECT P2 4 O2 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 HO2 CONECT C2P 4 O23 H2P1 H2P2 H2P3 CONECT O23 2 P2 C2P CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO2 1 O22 CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H2P3 1 C2P CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET GLE 58 HETNAM GLE 1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL FORMUL GLE C16 H32 F3 O6 P1 RESIDUE GLF 23 CONECT C1 4 C2 F1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT F1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GLF 23 HETNAM GLF 1-FLUORO-ALPHA-1-DEOXY-D-GLUCOSE FORMUL GLF C6 H11 F1 O5 RESIDUE GLG 27 CONECT C1 4 C2 O5 C7 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT N 3 C7 HN1 HN2 CONECT C7 3 C1 N O7 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HN1 1 N CONECT HN2 1 N END HET GLG 27 HETNAM GLG ALPHA-D-GLUCOPYRANOSYL-2-CARBOXYLIC ACID AMIDE FORMUL GLG C7 H13 N1 O6 RESIDUE GLH 56 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O OXT CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT N1 3 CD C1 C2 CONECT O 1 C CONECT O1 1 C1 CONECT C1 3 N1 O1 N2 CONECT C2 4 N1 C3 C7 HC2 CONECT N2 3 C1 C8 HN2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C7 4 C2 C6 HC71 HC72 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C7 C5 HC61 HC62 CONECT C8 4 N2 C9 C13 HC8 CONECT C9 4 C8 C10 HC91 HC92 CONECT C13 4 C8 C12 H131 H132 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HC2 1 C2 CONECT HN2 1 N2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HXT 1 OXT END HET GLH 56 HETNAM GLH N-5-CYCLOHEXYL-N-5-[(CYCLOHEXYLAMINO)CARBONYL]GLUTAMINE FORMUL GLH C18 H31 N3 O4 RESIDUE GLI 88 CONECT N 3 CA1 HN1 HN2A CONECT CA1 4 N CB1 C1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 3 CB3 CDV CDW CONECT CDV 3 CG3 CEV HD31 CONECT CDW 3 CG3 CEW HD32 CONECT CEV 3 CDV CZ3 HE31 CONECT CEW 3 CDW CZ3 HE32 CONECT CZ3 3 CEV CEW HZ3 CONECT C3 4 CA3 O3 CX4 H3 CONECT O3 2 C3 HO3 CONECT CX4 4 C3 CA4 HX41 HX42 CONECT CA4 4 CX4 C4 HA41 HA42 CONECT C4 3 CA4 O4 N5 CONECT O4 1 C4 CONECT N5 3 C4 CA5 HN5 CONECT CA5 4 N5 CB5 C5 HA5 CONECT CB5 4 CA5 CGF CGG HB5 CONECT CGF 4 CB5 H511 H512 H513 CONECT CGG 4 CB5 H521 H522 H523 CONECT C5 3 CA5 O5 N6 CONECT O5 1 C5 CONECT N6 3 C5 CA6 HN6 CONECT CA6 4 N6 CB6 C6 HA6 CONECT CB6 4 CA6 CGP CGQ HB6 CONECT CGP 4 CB6 H611 H612 H613 CONECT CGQ 4 CB6 H621 H622 H623 CONECT C6 3 CA6 O6 OM6 CONECT O6 1 C6 CONECT OM6 2 C6 CM6 CONECT CM6 4 OM6 HM61 HM62 HM63 CONECT HN1 1 N CONECT HN2A 1 N CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HD31 1 CDV CONECT HD32 1 CDW CONECT HE31 1 CEV CONECT HE32 1 CEW CONECT HZ3 1 CZ3 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HX41 1 CX4 CONECT HX42 1 CX4 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HN5 1 N5 CONECT HA5 1 CA5 CONECT HB5 1 CB5 CONECT H511 1 CGF CONECT H512 1 CGF CONECT H513 1 CGF CONECT H521 1 CGG CONECT H522 1 CGG CONECT H523 1 CGG CONECT HN6 1 N6 CONECT HA6 1 CA6 CONECT HB6 1 CB6 CONECT H611 1 CGP CONECT H612 1 CGP CONECT H613 1 CGP CONECT H621 1 CGQ CONECT H622 1 CGQ CONECT H623 1 CGQ CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 END HET GLI 88 HETSYN GLI SKF 107457 HETNAM GLI ALA-ALA-PHE-PSI((S)-CHOH-CH2)-GLY-VAL-VAL-OME FORMUL GLI C29 H47 N5 O7 RESIDUE GLJ 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG OE1 HD2 OE2 CONECT OE1 2 CD HE1 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT OE2 2 CD HE2 CONECT HE1 1 OE1 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET GLJ 21 HETNAM GLJ 5,5-dihydroxy-L-norvaline FORMUL GLJ C5 H11 N1 O4 RESIDUE GLK 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA O OXT H10 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT O 2 C H1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT H1 1 O CONECT OXT 2 C HXT CONECT H10 1 C CONECT HXT 1 OXT END HET GLK 21 HETNAM GLK (4S)-4-amino-5,5-dihydroxypentanoic acid FORMUL GLK C5 H11 N1 O4 RESIDUE GLL 16 CONECT C1 3 O1 N1 N2 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C1 C3 HN2 CONECT C2 4 N1 C3 N1' H2 CONECT C3 4 N2 C2 N2' H3 CONECT N1' 3 C2 C1' HN1' CONECT N2' 3 C3 C1' HN2' CONECT C1' 3 N1' N2' O1' CONECT O1' 1 C1' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1' 1 N1' CONECT HN2' 1 N2' END HET GLL 16 HETNAM GLL GLYCOLURIL FORMUL GLL C4 H6 N4 O2 RESIDUE GLM 12 CONECT N 3 CA H H2 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O CM CONECT O 1 C CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET GLM 12 HETNAM GLM 1-AMINO-PROPAN-2-ONE FORMUL GLM C3 H7 N1 O1 RESIDUE GLN 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE21 HE22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HXT 1 OXT END HET GLN 20 HETNAM GLN GLUTAMINE FORMUL GLN C5 H10 N2 O3 RESIDUE GLO 24 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET GLO 24 HETNAM GLO D-GLUCOSE IN LINEAR FORM FORMUL GLO C6 H12 O6 RESIDUE GLP 30 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT N2 3 C2 HN21 HN22 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET GLP 30 HETNAM GLP GLUCOSAMINE 6-PHOSPHATE FORMUL GLP C6 H14 N1 O8 P1 RESIDUE GLQ 18 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O HXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 END HET GLQ 18 HETNAM GLQ 4-AMINO-5-OXO-PENTANOIC ACID FORMUL GLQ C5 H9 N1 O3 RESIDUE GLR 19 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 C5 H41 H42 CONECT O5 1 C5 CONECT C5 3 C4 O5 C6 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 1 C6 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 END HET GLR 19 HETNAM GLR 2,3-DIHYDROXY-5-OXO-HEXANEDIOATE FORMUL GLR C6 H6 O7 2- RESIDUE GLS 29 CONECT C1 4 C2 O5 N2 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT N2 3 C1 C8 HN2 CONECT C8 3 N2 O8 N1 CONECT O8 1 C8 CONECT N1 3 C8 C7 HN1 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HN1 1 N1 END HET GLS 29 HETNAM GLS BETA-D-GLUCOPYRANOSE SPIROHYDANTOIN FORMUL GLS C8 H12 N2 O7 RESIDUE GLT 24 CONECT C1 4 C2 S5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 S5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT S5 2 C1 C5 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GLT 24 HETNAM GLT 5-DEOXY-5-THIO-ALPHA-D-GLUCOSE FORMUL GLT C6 H12 O5 S1 RESIDUE GLU 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET GLU 19 HETNAM GLU GLUTAMIC ACID FORMUL GLU C5 H9 N1 O4 RESIDUE GLV 7 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 3 C1 O2 O3 CONECT O2 1 C2 CONECT O3 2 C2 HO3 CONECT H1 1 C1 CONECT HO3 1 O3 END HET GLV 7 HETSYN GLV GLYOXALATE, GLYOXYLATE HETNAM GLV GLYOXYLIC ACID FORMUL GLV C2 H2 O3 RESIDUE GLW 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O4 2 C4 HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET GLW 23 HETNAM GLW 6-DEOXYGLUCOSE FORMUL GLW C6 H12 O5 RESIDUE GLX 18 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG XE1 XE2 CONECT XE1 1 CD CONECT XE2 1 CD CONECT HA 1 CA CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H 1 N CONECT H2 1 N END HET GLX 18 HETNAM GLX GLU/GLN AMBIGUOUS FORMUL GLX C5 H8 N1 O2 X2 RESIDUE GLY 10 CONECT N 3 CA H H2 CONECT CA 4 N C HA2 HA3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HXT 1 OXT END HET GLY 10 HETNAM GLY GLYCINE FORMUL GLY C2 H5 N1 O2 RESIDUE GLZ 9 CONECT N 3 CA H H2 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O HXT CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 C END HET GLZ 9 HETNAM GLZ AMINO-ACETALDEHYDE FORMUL GLZ C2 H5 N1 O1 RESIDUE GM0 33 CONECT P 4 O1 O4 O8 O9 CONECT C1 4 C2 O5 H1 O10 CONECT O1 2 P H13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 P C4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HO6 CONECT C7 4 C6 O7 H7 H7A CONECT O7 2 C7 HO7 CONECT O8 2 P H14 CONECT O9 1 P CONECT H1 1 C1 CONECT O10 2 C1 H15 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO7 1 O7 CONECT H13 1 O1 CONECT H14 1 O8 CONECT H15 1 O10 END HET GM0 33 HETNAM GM0 4-O-phosphono-L-glycero-alpha-D-manno-heptopyranose FORMUL GM0 C7 H15 O10 P1 RESIDUE GM1 11 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 HN11 HN12 CONECT O1 1 C1 CONECT C2 4 C1 N2 H21 H22 CONECT N2 3 C2 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GM1 11 HETSYN GM1 GLYCINAMID HETNAM GM1 AMINOMETHYLAMIDE FORMUL GM1 C2 H6 N2 O1 RESIDUE GM2 137 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CB1 CONECT C2 4 C1 O2 C3 H2 CONECT O5 2 C1 C5 CONECT CB1 4 O1 CB2 HB11 HB12 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT CL6 4 CL5 CL7 HL61 HL62 CONECT CL5 4 CL6 CL4 HL51 HL52 CONECT CL7 4 CL6 CL8 HL71 HL72 CONECT CL4 4 CL5 CL3 HL41 HL42 CONECT CL3 4 CL4 CL2 HL31 HL32 CONECT CL2 4 CL3 CL1 HL21 HL22 CONECT CL1 3 CL2 O N CONECT CB2 4 CB1 N CR1 HB2 CONECT O 1 CL1 CONECT N 3 CL1 CB2 H CONECT CR1 4 CB2 OR CR2 HR1 CONECT OR 2 CR1 HR CONECT CR2 4 CR1 CR3 HR21 HR22 CONECT CR3 4 CR2 CR4 HR31 HR32 CONECT CR4 4 CR3 CR5 HR41 HR42 CONECT CR5 4 CR4 CR6 HR51 HR52 CONECT CR6 4 CR5 CR7 HR61 HR62 CONECT CR7 4 CR6 CR8 HR71 HR72 CONECT CR8 4 CR7 CR9 HR81 HR82 CONECT CR9 4 CR8 CRA HR91 HR92 CONECT CRA 4 CR9 CRB HC' HR11 CONECT CRB 4 CRA CRC H0 H7 CONECT CRC 4 CRB CRD H8 H9 CONECT CRD 4 CRC CRE H10 H11 CONECT CRE 4 CRD CRF H12 H13 CONECT CRF 4 CRE CRG H14 H15 CONECT CRG 4 CRF CRH H16 H17 CONECT CRH 4 CRG H18 H19 H20 CONECT CL8 4 CL7 CL9 HL81 HL82 CONECT CL9 4 CL8 CLA HL91 HL92 CONECT CLA 4 CL9 CLB HL11 HL12 CONECT CLB 4 CLA CLC H21 H22 CONECT CLC 4 CLB CLD H23 H24 CONECT CLD 4 CLC CLE H25 H26 CONECT CLE 4 CLD CLF H27 H28 CONECT CLF 4 CLE CLG H29 H30 CONECT CLG 4 CLF CLH H31 H32 CONECT CLH 4 CLG CLI H33 H34 CONECT CLI 4 CLH H35 H36 H37 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT HL61 1 CL6 CONECT HL62 1 CL6 CONECT HL51 1 CL5 CONECT HL52 1 CL5 CONECT HL71 1 CL7 CONECT HL72 1 CL7 CONECT HL41 1 CL4 CONECT HL42 1 CL4 CONECT HL31 1 CL3 CONECT HL32 1 CL3 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HB2 1 CB2 CONECT H 1 N CONECT HR1 1 CR1 CONECT HR 1 OR CONECT HR21 1 CR2 CONECT HR22 1 CR2 CONECT HR31 1 CR3 CONECT HR32 1 CR3 CONECT HR41 1 CR4 CONECT HR42 1 CR4 CONECT HR51 1 CR5 CONECT HR52 1 CR5 CONECT HR61 1 CR6 CONECT HR62 1 CR6 CONECT HR71 1 CR7 CONECT HR72 1 CR7 CONECT HR81 1 CR8 CONECT HR82 1 CR8 CONECT HR91 1 CR9 CONECT HR92 1 CR9 CONECT HC' 1 CRA CONECT HR11 1 CRA CONECT H0 1 CRB CONECT H7 1 CRB CONECT H8 1 CRC CONECT H9 1 CRC CONECT H10 1 CRD CONECT H11 1 CRD CONECT H12 1 CRE CONECT H13 1 CRE CONECT H14 1 CRF CONECT H15 1 CRF CONECT H16 1 CRG CONECT H17 1 CRG CONECT H18 1 CRH CONECT H19 1 CRH CONECT H20 1 CRH CONECT HL81 1 CL8 CONECT HL82 1 CL8 CONECT HL91 1 CL9 CONECT HL92 1 CL9 CONECT HL11 1 CLA CONECT HL12 1 CLA CONECT H21 1 CLB CONECT H22 1 CLB CONECT H23 1 CLC CONECT H24 1 CLC CONECT H25 1 CLD CONECT H26 1 CLD CONECT H27 1 CLE CONECT H28 1 CLE CONECT H29 1 CLF CONECT H30 1 CLF CONECT H31 1 CLG CONECT H32 1 CLG CONECT H33 1 CLH CONECT H34 1 CLH CONECT H35 1 CLI CONECT H36 1 CLI CONECT H37 1 CLI END HET GM2 137 HETNAM GM2 N-[(1S,2S)-2-HYDROXY-1-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYD HETNAM 2 GM2 ROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL]OXY}METH HETNAM 3 GM2 YL)OCTADECYL]OCTADECANAMIDE FORMUL GM2 C43 H85 N1 O8 RESIDUE GM3 158 CONECT OBB 2 CBA HBB CONECT CBA 4 OBB CBC CAY HBA CONECT CBC 4 CBA CBD HBC1 HBC2 CONECT CBD 4 CBC CBE HBD1 HBD2 CONECT CBE 4 CBD CBF HBE1 HBE2 CONECT CBF 4 CBE CBG HBF1 HBF2 CONECT CBG 4 CBF CBH HBG1 HBG2 CONECT CBH 4 CBG CBI HBH1 HBH2 CONECT CBI 4 CBH CBJ HBI1 HBI2 CONECT CBJ 4 CBI CBK HBJ1 HBJ2 CONECT CBK 4 CBJ CBL HBK1 HBK2 CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL CBN HBM1 HBM2 CONECT CBN 4 CBM CBO HBN1 HBN2 CONECT CBO 4 CBN CBP HBO1 HBO2 CONECT CBP 4 CBO CBQ HBP1 HBP2 CONECT CBQ 4 CBP CB1 HBQ1 HBQ2 CONECT CB1 4 CBQ CB2 HB11 HB12 CONECT CB2 4 CB1 HB21 HB22 HB23 CONECT CAY 4 CBA CAX NAZ HAY CONECT CAX 4 CAY OAD HAX1 HAX2 CONECT OAD 2 CAX CAB CONECT CAB 4 OAD CAO OAU HAB CONECT CAO 4 CAB OAP CAQ HAO CONECT OAP 2 CAO HAP CONECT CAQ 4 CAO OAR CAS HAQ CONECT OAR 2 CAQ HAR CONECT CAS 4 CAQ O1 CAT HAS CONECT O1 2 CAS H1 CONECT CAT 4 CAS CAV OAU HAT CONECT CAV 4 CAT OAW HAV1 HAV2 CONECT OAW 2 CAV HAW CONECT OAU 2 CAB CAT CONECT NAZ 3 CAY CBR HAZ CONECT CBR 3 NAZ OBT CBS CONECT OBT 1 CBR CONECT CBS 4 CBR CBU HBS1 HBS2 CONECT CBU 4 CBS CBV HBU1 HBU2 CONECT CBV 4 CBU CBW HBV1 HBV2 CONECT CBW 4 CBV CBX HBW1 HBW2 CONECT CBX 4 CBW CBY HBX1 HBX2 CONECT CBY 4 CBX CBZ HBY1 HBY2 CONECT CBZ 4 CBY CCA HBZ1 HBZ2 CONECT CCA 4 CBZ CCB HCA1 HCA2 CONECT CCB 4 CCA CCC HCB1 HCB2 CONECT CCC 4 CCB CCD HCC1 HCC2 CONECT CCD 4 CCC CCE HCD1 HCD2 CONECT CCE 4 CCD CCF HCE1 HCE2 CONECT CCF 4 CCE CCG HCF1 HCF2 CONECT CCG 4 CCF CCH HCG1 HCG2 CONECT CCH 4 CCG CCI HCH1 HCH2 CONECT CCI 4 CCH CCJ HCI1 HCI2 CONECT CCJ 4 CCI CCK HCJ1 HCJ2 CONECT CCK 4 CCJ CCL HCK1 HCK2 CONECT CCL 4 CCK CCM HCL1 HCL2 CONECT CCM 4 CCL CCN HCM1 HCM2 CONECT CCN 4 CCM CCO HCN1 HCN2 CONECT CCO 4 CCN CCP HCO1 HCO2 CONECT CCP 4 CCO HCP1 HCP2 HCP3 CONECT HBB 1 OBB CONECT HBA 1 CBA CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HAY 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAB 1 CAB CONECT HAO 1 CAO CONECT HAP 1 OAP CONECT HAQ 1 CAQ CONECT HAR 1 OAR CONECT HAS 1 CAS CONECT H1 1 O1 CONECT HAT 1 CAT CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW 1 OAW CONECT HAZ 1 NAZ CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCC1 1 CCC CONECT HCC2 1 CCC CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HCE1 1 CCE CONECT HCE2 1 CCE CONECT HCF1 1 CCF CONECT HCF2 1 CCF CONECT HCG1 1 CCG CONECT HCG2 1 CCG CONECT HCH1 1 CCH CONECT HCH2 1 CCH CONECT HCI1 1 CCI CONECT HCI2 1 CCI CONECT HCJ1 1 CCJ CONECT HCJ2 1 CCJ CONECT HCK1 1 CCK CONECT HCK2 1 CCK CONECT HCL1 1 CCL CONECT HCL2 1 CCL CONECT HCM1 1 CCM CONECT HCM2 1 CCM CONECT HCN1 1 CCN CONECT HCN2 1 CCN CONECT HCO1 1 CCO CONECT HCO2 1 CCO CONECT HCP1 1 CCP CONECT HCP2 1 CCP CONECT HCP3 1 CCP END HET GM3 158 HETNAM GM3 N-{1-[(HEXOPYRANOSYLOXY)METHYL]-2-HYDROXYNONADECYL}TETR HETNAM 2 GM3 ACOSANAMIDE FORMUL GM3 C50 H99 N1 O8 RESIDUE GM6 56 CONECT OAG 2 NAF HAG CONECT NAF 3 OAG CAD HAF CONECT CAD 3 NAF OAE CAC CONECT OAE 1 CAD CONECT CAC 4 CAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAK CAA HAB CONECT CAK 3 CAB OAL NAM CONECT OAL 1 CAK CONECT NAM 3 CAK CAN HAM CONECT CAN 4 NAM CAY CAO HAN CONECT CAY 3 CAN OAZ NBB CONECT OAZ 1 CAY CONECT NBB 3 CAY CBA HBB CONECT CBA 4 NBB HBA1 HBA2 HBA3 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 3 CAO CAT CAQ CONECT CAT 3 CAP NAU HAT CONECT NAU 3 CAT CAR HAU CONECT CAR 3 NAU CAV CAQ CONECT CAV 3 CAR CAX HAV CONECT CAX 3 CAV CAW HAX CONECT CAW 3 CAX CAS HAW CONECT CAS 3 CAW CAQ HAS CONECT CAQ 3 CAP CAR CAS CONECT CAA 4 CAB CAH HAA1 HAA2 CONECT CAH 4 CAA CAJ CAI HAH CONECT CAJ 4 CAH HAJ1 HAJ2 HAJ3 CONECT CAI 4 CAH HAI1 HAI2 HAI3 CONECT HAG 1 OAG CONECT HAF 1 NAF CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAB 1 CAB CONECT HAM 1 NAM CONECT HAN 1 CAN CONECT HBB 1 NBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAT 1 CAT CONECT HAU 1 NAU CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAS 1 CAS CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAH 1 CAH CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI END HET GM6 56 HETSYN GM6 GM6001 HETNAM GM6 3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYL HETNAM 2 GM6 AMIDE FORMUL GM6 C20 H28 N4 O4 RESIDUE GM8 32 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CZ CB HG CONECT CZ 4 CA CQ HZ1 HZ2 CONECT CQ 4 CZ HQ3 HQ2 HQ1 CONECT CB 4 CA CG CD2 HB CONECT CG 4 CB N CD1 HA CONECT N 3 CG H2 H3 CONECT CD1 4 CG CE1 HD12 HD11 CONECT CE1 4 CD1 CE2 HE12 HE11 CONECT CE2 4 CE1 CD2 HE22 HE21 CONECT CD2 4 CB CE2 HD21 HD22 CONECT OXT 2 C HXT CONECT HG 1 CA CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HQ3 1 CQ CONECT HQ2 1 CQ CONECT HQ1 1 CQ CONECT HB 1 CB CONECT HA 1 CG CONECT H2 1 N CONECT H3 1 N CONECT HD12 1 CD1 CONECT HD11 1 CD1 CONECT HE12 1 CE1 CONECT HE11 1 CE1 CONECT HE22 1 CE2 CONECT HE21 1 CE2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HXT 1 OXT END HET GM8 32 HETNAM GM8 (2S)-2-[(1S,2S)-2-aminocyclohexyl]butanoic acid FORMUL GM8 C10 H19 N1 O2 RESIDUE GMA 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N2 3 C HN2A HN1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HN2A 1 N2 CONECT HN1 1 N2 END HET GMA 20 HETNAM GMA 4-AMIDO-4-CARBAMOYL-BUTYRIC ACID FORMUL GMA C5 H10 N2 O3 RESIDUE GMB 38 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 P1 CONECT P1 4 O1 OP1 OP2 OP3 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT P2 4 O7 OP4 OP5 OP6 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HO6 CONECT C7 4 C6 O7 H7 H7A CONECT O7 2 P2 C7 CONECT OP1 2 P1 HOP1 CONECT OP2 2 P1 HOP2 CONECT OP3 1 P1 CONECT OP4 2 P2 HOP4 CONECT OP5 1 P2 CONECT OP6 2 P2 HOP6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT HOP4 1 OP4 CONECT HOP6 1 OP6 END HET GMB 38 HETNAM GMB 1,7-di-O-phosphono-L-glycero-beta-D-manno-heptopyranose FORMUL GMB C7 H16 O13 P2 RESIDUE GMC 39 CONECT C10 4 N6 H101 H102 H103 CONECT N6 3 C10 C9 C6 CONECT C9 4 N6 HC1 HC2 HC3 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' N3' H3' CONECT N3' 3 C3' H3'1 H3'2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC1 1 C9 CONECT HC2 1 C9 CONECT HC3 1 C9 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H3'1 1 N3' CONECT H3'2 1 N3' END HET GMC 39 HETSYN GMC 6N-DIMETHYL-3'-DEOXY-AMINO-ADENOSINE HETNAM GMC (2R,3R,4S,5S)-4-AMINO-2-[6-(DIMETHYLAMINO)-9H-PURIN-9-Y HETNAM 2 GMC L]-5-(HYDROXYMETHYL)TETRAHYDRO-3-FURANOL FORMUL GMC C12 H18 N6 O3 RESIDUE GME 22 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG H1B H2B CONECT CD 3 CG OE1 OE2 CONECT CG 4 CB CD H1G H2G CONECT CX 4 OE2 H1X H2X H3X CONECT OE1 1 CD CONECT OE2 2 CD CX CONECT H 1 N CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1X 1 CX CONECT H2X 1 CX CONECT H3X 1 CX CONECT OXT 2 C HXT CONECT H2 1 N CONECT HXT 1 OXT END HET GME 22 HETSYN GME (2S)-2-amino-5-methoxy-5-oxopentanoic acid HETNAM GME 5-O-methyl-glutamic acid FORMUL GME C6 H11 N1 O4 RESIDUE GMF 45 CONECT N1 2 C4 H1 CONECT O1 2 C30 C1 CONECT N2 3 C3 C4 H2 CONECT C3 4 N2 C5 C10 H3 CONECT N3 3 C4 H31N H32N CONECT C4 3 N1 N2 N3 CONECT N4 2 C7 C8 CONECT C5 3 C3 C6 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 N4 C6 H7 CONECT C8 3 N4 C9 H8 CONECT C9 3 C5 C8 H9 CONECT C10 3 C3 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C30 3 O1 C19 C20 CONECT C16 3 C14 C17 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C1 4 O1 H11C H12C H13C CONECT C19 3 C30 C18 H19 CONECT C20 3 C30 C16 H20 CONECT H1 1 N1 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H19 1 C19 END HET GMF 45 HETNAM GMF 2-[[3-(3-methoxyphenyl)phenyl]-(4-pyridyl)methyl]guanid HETNAM 2 GMF ine FORMUL GMF C20 H20 N4 O1 RESIDUE GMG 47 CONECT C4 3 C2 C19 H4 CONECT C5 3 C8 C16 H5 CONECT C6 3 C9 C16 H6 CONECT C7 3 C10 C17 H7 CONECT C8 3 C5 C18 H8 CONECT C10 3 C7 C20 H10 CONECT C13 3 C23 N26 H13 CONECT C15 4 C16 C25 H15 H15A CONECT C17 3 C7 C3 C19 CONECT C20 3 C10 C21 C11 CONECT C21 3 C20 C12 C14 CONECT C22 3 C24 C12 C23 CONECT C24 3 C22 N26 N27 CONECT C1 3 C2 C3 H1 CONECT C2 3 C4 C1 H2 CONECT C3 3 C17 C1 H3 CONECT C9 3 C6 C18 H9 CONECT C11 3 C20 C19 H11 CONECT C12 3 C21 C22 H12 CONECT C14 3 C21 N27 H14 CONECT C16 3 C5 C6 C15 CONECT C18 3 C8 C9 C23 CONECT C19 3 C4 C17 C11 CONECT C23 3 C13 C22 C18 CONECT C25 3 C15 O28 O29 CONECT N26 3 C13 C24 HN26 CONECT N27 2 C24 C14 CONECT O28 2 C25 HO28 CONECT O29 1 C25 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HO28 1 O28 CONECT HN26 1 N26 END HET GMG 47 HETNAM GMG [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phe HETNAM 2 GMG nyl]acetic acid FORMUL GMG C25 H18 N2 O2 RESIDUE GMH 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H71 H72 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 HO7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET GMH 28 HETNAM GMH L-GLYCERO-D-MANNO-HEPTOPYRANOSE FORMUL GMH C7 H14 O7 RESIDUE GMK 83 CONECT O1 1 C1 CONECT C1 3 O1 C2 N1 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C6 H2 CONECT O2 2 C5 C7 CONECT C5 4 O2 H3 H4 H5 CONECT C6 3 C4 C7 H6 CONECT C7 3 O2 C6 C8 CONECT C8 3 C2 C7 H7 CONECT N1 3 C1 C9 H8 CONECT C9 4 N1 C10 C13 H9 CONECT C10 4 C9 O3 C11 H10 CONECT O3 2 C10 H11 CONECT C11 4 C10 C12 O5 H12 CONECT C12 4 C11 O4 H13 H14 CONECT O4 2 C12 H15 CONECT O5 2 C11 C14 CONECT C13 4 C9 O6 C14 H16 CONECT O6 2 C13 H17 CONECT C14 4 O5 C13 S1 H18 CONECT S1 2 C14 C15 CONECT C15 4 S1 C16 O11 H19 CONECT C16 4 C15 O7 C20 H20 CONECT O7 2 C16 S2 CONECT S2 4 O7 O8 O9 O10 CONECT O8 2 S2 H36 CONECT O9 1 S2 CONECT O10 1 S2 CONECT O11 2 C15 C17 CONECT C17 4 O11 C18 C19 H21 CONECT C18 4 C17 O12 H22 H23 CONECT O12 2 C18 H24 CONECT C19 4 C17 O13 C20 H25 CONECT O13 2 C19 H26 CONECT C20 4 C16 C19 N2 H27 CONECT N2 3 C20 C21 H28 CONECT C21 3 N2 O14 C22 CONECT O14 1 C21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H29 CONECT C24 3 C23 C25 H30 CONECT C25 3 C24 C26 H31 CONECT C26 3 C25 C27 O15 CONECT C27 3 C22 C26 H32 CONECT O15 2 C26 C28 CONECT C28 4 O15 H33 H34 H35 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C8 CONECT H8 1 N1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 O3 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 O4 CONECT H16 1 C13 CONECT H17 1 O6 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 O12 CONECT H25 1 C19 CONECT H26 1 O13 CONECT H27 1 C20 CONECT H28 1 N2 CONECT H29 1 C23 CONECT H30 1 C24 CONECT H31 1 C25 CONECT H32 1 C27 CONECT H33 1 C28 CONECT H34 1 C28 CONECT H35 1 C28 CONECT H36 1 O8 END HET GMK 83 HETNAM GMK (3-Deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)- HETNAM 2 GMK (3-deoxy-3-(3-methoxy-benzamido)-2-O-sulfo-b-D-galactop HETNAM 3 GMK yranosyl)-sulfide FORMUL GMK C28 H36 N2 O15 S2 RESIDUE GMM 200 CONECT CAH 4 CAI HAH1 HAH2 HAH3 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 4 CAS CAU HAT1 HAT2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 4 CAU CAW HAV1 HAV2 CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CAY HAX1 HAX2 CONECT CAY 4 CAX CAZ HAY1 HAY2 CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB HBA CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 4 CBB CBD HBC1 HBC2 CONECT CBD 4 CBC CBE HBD1 HBD2 CONECT CBE 4 CBD CBF HBE1 HBE2 CONECT CBF 4 CBE CBG HBF1 HBF2 CONECT CBG 4 CBF CBH HBG1 HBG2 CONECT CBH 4 CBG CBI HBH1 HBH2 CONECT CBI 4 CBH CBJ HBI1 HBI2 CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CBL HBK CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL CBN HBM1 HBM2 CONECT CBN 4 CBM CBO HBN1 HBN2 CONECT CBO 4 CBN CBP HBO1 HBO2 CONECT CBP 4 CBO CBQ HBP1 HBP2 CONECT CBQ 4 CBP CBR HBQ1 HBQ2 CONECT CBR 4 CBQ CBS HBR1 HBR2 CONECT CBS 4 CBR CBT HBS1 HBS2 CONECT CBT 4 CBS CBU HBT1 HBT2 CONECT CBU 4 CBT CBV HBU1 HBU2 CONECT CBV 4 CBU CBW HBV1 HBV2 CONECT CBW 4 CBV CBX HBW1 HBW2 CONECT CBX 4 CBW CBY HBX1 HBX2 CONECT CBY 4 CBX CBZ HBY1 HBY2 CONECT CBZ 4 CBY CCA HBZ1 HBZ2 CONECT CCA 4 CBZ CCB HCA1 HCA2 CONECT CCB 4 CCA CCC HCB1 HCB2 CONECT CCC 4 CCB CCD HCC1 HCC2 CONECT CCD 4 CCC CCE HCD1 HCD2 CONECT CCE 4 CCD OCF CCG HCE CONECT OCF 2 CCE HCF CONECT CCG 4 CCE CCH CCQ HCG CONECT CCH 4 CCG CCI HCH1 HCH2 CONECT CCI 4 CCH CCJ HCI1 HCI2 CONECT CCJ 4 CCI CCK HCJ1 HCJ2 CONECT CCK 4 CCJ CCL HCK1 HCK2 CONECT CCL 4 CCK CCM HCL1 HCL2 CONECT CCM 4 CCL CCN HCM1 HCM2 CONECT CCN 4 CCM CCO HCN1 HCN2 CONECT CCO 4 CCN HCO1 HCO2 HCO3 CONECT CCQ 3 CCG OCR OCS CONECT OCR 1 CCQ CONECT OCS 2 CCQ CCT CONECT CCT 4 OCS CCU HCT1 HCT2 CONECT CCU 4 CCT OCV CDC HCU CONECT OCV 2 CCU CCW CONECT CCW 4 OCV OCX CCY HCW CONECT OCX 2 CCW HCX CONECT CCY 4 CCW OCZ CDA HCY CONECT OCZ 2 CCY HCZ CONECT CDA 4 CCY ODB CDC HDA CONECT ODB 2 CDA HDB CONECT CDC 4 CCU CDA ODD HDC CONECT ODD 2 CDC HDD CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCC1 1 CCC CONECT HCC2 1 CCC CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HCE 1 CCE CONECT HCF 1 OCF CONECT HCG 1 CCG CONECT HCH1 1 CCH CONECT HCH2 1 CCH CONECT HCI1 1 CCI CONECT HCI2 1 CCI CONECT HCJ1 1 CCJ CONECT HCJ2 1 CCJ CONECT HCK1 1 CCK CONECT HCK2 1 CCK CONECT HCL1 1 CCL CONECT HCL2 1 CCL CONECT HCM1 1 CCM CONECT HCM2 1 CCM CONECT HCN1 1 CCN CONECT HCN2 1 CCN CONECT HCO1 1 CCO CONECT HCO2 1 CCO CONECT HCO3 1 CCO CONECT HCT1 1 CCT CONECT HCT2 1 CCT CONECT HCU 1 CCU CONECT HCW 1 CCW CONECT HCX 1 OCX CONECT HCY 1 CCY CONECT HCZ 1 OCZ CONECT HDA 1 CDA CONECT HDB 1 ODB CONECT HDC 1 CDC CONECT HDD 1 ODD END HET GMM 200 HETSYN GMM 6-O-[(23Z,33Z)-3-HYDROXY-2-OCTYLDOPENTACONTA-23,33-DIEN HETSYN 2 GMM OYL]-ALPHA-D-IDOPYRANOSE HETNAM GMM GLUCOSE MONOMYCOLATE FORMUL GMM C66 H126 O8 RESIDUE GMN 96 CONECT O2 2 C23 C10 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 O3 CONECT C22 3 C21 C23 O1 CONECT C23 3 O2 C22 C24 CONECT C24 3 C23 C19 H24 CONECT C19 3 C20 C24 H19 CONECT O1 2 C22 C1 CONECT O3 2 C21 C25 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 N3 H21 H22 CONECT C4 4 C5 N3 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C7 N3 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C9 N3 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 O2 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT C13 4 C14 N12 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C16 N12 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C18 N12 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C25 4 O3 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT C28 4 C29 N27 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C31 N27 H301 H302 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C33 N27 H321 H322 CONECT C33 4 C32 H331 H332 H333 CONECT N3 4 C2 C4 C6 C8 CONECT N12 4 C11 C13 C15 C17 CONECT N27 4 C26 C28 C30 C32 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET GMN 96 HETSYN GMN GALLAMINE HETNAM GMN 2,2',2"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETH HETNAM 2 GMN YLETHANAMINIUM] FORMUL GMN C30 H60 N3 O3 3+ RESIDUE GMP 33 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GMP 33 HETNAM GMP GUANOSINE FORMUL GMP C10 H13 N5 O5 RESIDUE GMS 37 CONECT P 4 OP1 SE O5' OP2 CONECT OP1 1 P CONECT SE 2 P HS CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP2 2 P HOP2 CONECT HS 1 SE CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP2 1 OP2 END HET GMS 37 HETNAM GMS 2'-DEOXYGUANOSINE-5'-MONOSELENOPHOSPHATE FORMUL GMS C10 H14 N5 O6 P1 Se1 RESIDUE GMU 52 CONECT OP3 2 P H3P CONECT P 4 OP3 OP2 O5' OP1 CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H1 CONECT O3' 2 C3' H3' CONECT C2' 4 C3' C1' O2' H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H71 H72 H73 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT O2' 2 C2' CA' CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' NC' HB'1 HB'2 CONECT NC' 3 CB' CD' HC' CONECT CD' 4 NC' NE' NF' HD' CONECT NE' 3 CD' HE'1 HE'2 CONECT NF' 3 CD' HF'1 HF'2 CONECT OP1 1 P CONECT H3P 1 OP3 CONECT H2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC' 1 NC' CONECT HD' 1 CD' CONECT HE'1 1 NE' CONECT HE'2 1 NE' CONECT HF'1 1 NF' CONECT HF'2 1 NF' END HET GMU 52 HETNAM GMU 2'-O-[(2-GUANIDINIUM)ETHYL]-5-METHYLURIDINE 5'-MONOPHOS HETNAM 2 GMU PHATE FORMUL GMU C13 H24 N5 O9 P1 RESIDUE GMV 46 CONECT O1B 2 VB H1B CONECT O2B 2 VB H2B CONECT O3B 2 VB H3B CONECT O4B 2 VB H4B CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 VB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21N H22N CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1B 1 O1B CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H4B 1 O4B CONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21N 1 N2 CONECT H22N 1 N2 END HET GMV 46 HETNAM GMV GUANOSINE-5'-PHOSPHOVANADATE FORMUL GMV C10 H17 N5 O12 P1 V1 RESIDUE GMY 80 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O23 CONECT C3 3 C2 C4 N22 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O24 CONECT C6 3 C1 C5 O25 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 C27 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 O28 H10 CONECT C11 4 C10 C12 O30 H11 CONECT C12 4 C11 C13 C31 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C32 CONECT C15 4 C14 C16 O33 H15 CONECT C16 4 C15 C17 O37 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C39 CONECT C21 3 C20 N22 O40 CONECT N22 3 C3 C21 HN2 CONECT O23 1 C2 CONECT O24 1 C5 CONECT O25 2 C6 C26 CONECT C26 4 O25 H261 H262 H263 CONECT C27 4 C8 H271 H272 H273 CONECT O28 2 C10 C29 CONECT C29 4 O28 H291 H292 H293 CONECT O30 2 C11 HO0 CONECT C31 4 C12 H311 H312 H313 CONECT C32 4 C14 H321 H322 H323 CONECT O33 2 C15 C34 CONECT C34 3 O33 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 HN61 HN62 CONECT O37 2 C16 C38 CONECT C38 4 O37 H381 H382 H383 CONECT C39 4 C20 H391 H392 H393 CONECT O40 1 C21 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN2 1 N22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HO0 1 O30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HN61 1 N36 CONECT HN62 1 N36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET GMY 80 HETNAM GMY GELDANAMYCIN FORMUL GMY C29 H40 N2 O9 RESIDUE GMZ 38 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 P1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H3 CONECT C3 4 C2 O3 C4 H4 CONECT O3 2 C3 H5 CONECT C4 4 C3 O4 C5 H6 CONECT O4 2 C4 H7 CONECT C5 4 O5 C4 C6 H8 CONECT C6 4 C5 O6 C7 H9 CONECT O6 2 C6 H10 CONECT C7 4 C6 O7 H11 H12 CONECT O7 2 C7 P2 CONECT P2 4 O7 OP4 OP5 OP6 CONECT OP4 2 P2 H13 CONECT OP5 2 P2 H14 CONECT OP6 1 P2 CONECT P1 4 O1 OP1 OP2 OP3 CONECT OP1 2 P1 H15 CONECT OP2 1 P1 CONECT OP3 2 P1 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O2 CONECT H4 1 C3 CONECT H5 1 O3 CONECT H6 1 C4 CONECT H7 1 O4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 O6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 OP4 CONECT H14 1 OP5 CONECT H15 1 OP1 CONECT H16 1 OP3 END HET GMZ 38 HETNAM GMZ 1,7-di-O-phosphono-D-glycero-beta-D-manno-heptopyranose FORMUL GMZ C7 H16 O13 P2 RESIDUE GN1 35 CONECT C1' 4 C2' O1' O5' H1' CONECT OP1 2 P HOP1 CONECT P 4 OP1 OP2 OP3 O1' CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT O1' 2 C1' P CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT N2' 3 C2' C7' HN2' CONECT C7' 3 C8' N2' O7' CONECT O6' 2 C6' HO6' CONECT O7' 1 C7' CONECT H1' 1 C1' CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HN2' 1 N2' CONECT HO6' 1 O6' END HET GN1 35 HETSYN GN1 N-ACETYL-D-GLUCOSAMINE-1-PHOSPHATE HETNAM GN1 2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRA HETNAM 2 GN1 NOSE FORMUL GN1 C8 H16 N1 O9 P1 RESIDUE GN7 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N7 H1' CONECT N9 2 C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 3 C1' C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GN7 37 HETNAM GN7 N7-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE FORMUL GN7 C10 H14 N5 O7 P1 RESIDUE GN8 37 CONECT OAA 1 CAU CONECT CAU 3 OAA CAW NAX CONECT CAW 3 CAU CAF SAP CONECT CAF 3 CAW CAR HAF CONECT CAR 3 CAF CAQ CAK CONECT CAQ 3 CAR OAC CAT CONECT OAC 2 CAQ HAC CONECT CAT 3 CAQ NAY CAN CONECT NAY 3 CAT OAD OAB CONECT OAD 1 NAY CONECT OAB 1 NAY CONECT CAN 3 CAT CAJ HAN CONECT CAJ 3 CAN CAK HAJ CONECT CAK 3 CAR CAJ HAK CONECT SAP 2 CAW CAV CONECT CAV 3 SAP SAE NAX CONECT SAE 1 CAV CONECT NAX 3 CAU CAV CAO CONECT CAO 4 NAX CAS HAO1 HAO2 CONECT CAS 3 CAO CAL CAM CONECT CAL 3 CAS CAH HAL CONECT CAM 3 CAS CAI HAM CONECT CAI 3 CAM CAG HAI CONECT CAG 3 CAI CAH HAG CONECT CAH 3 CAL CAG HAH CONECT HAC 1 OAC CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAF 1 CAF CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAL 1 CAL END HET GN8 37 HETNAM GN8 (Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOT HETNAM 2 GN8 HIAZOLIDIN-4-ONE FORMUL GN8 C17 H12 N2 O4 S2 RESIDUE GNA 45 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT N4 3 C4 C12 HN4 CONECT C12 3 N4 N6 N7 CONECT N6 2 C12 HN6 CONECT N7 3 C12 HN71 HN72 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HOB1 1 O1B CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET GNA 45 HETNAM GNA 2,4-DEOXY-4-GUANIDINO-5-N-ACETYL-NEURAMINIC ACID FORMUL GNA C12 H22 N4 O7 RESIDUE GNB 57 CONECT C 3 OT1 OT2 CA CONECT OT1 2 C HOT1 CONECT OT2 1 C CONECT N 3 CA H11N H12N CONECT CA 4 C N CB HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CB2 4 SG2 CA2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE N2 CONECT OE 1 CD CONECT N2 3 CD CA2 HN21 CONECT CA2 4 CB2 N2 C2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO31 CONECT CD2 4 SG2 OZ1 OH1 HD2 CONECT OZ1 2 CD2 HOZ1 CONECT CG2 3 CL1 CL2 CH CONECT CL1 3 CG2 CM1 HL1 CONECT CL2 3 CG2 CM2 HL2 CONECT CM1 3 CL1 CZ HM1 CONECT CM2 3 CL2 CZ HM2 CONECT CZ 3 CM1 CM2 N7 CONECT OH1 2 CD2 CH CONECT CH 4 CG2 OH1 HC1 HC2 CONECT N7 3 CZ O8 O9 CONECT O8 1 N7 CONECT O9 1 N7 CONECT HOT1 1 OT1 CONECT H11N 1 N CONECT H12N 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN21 1 N2 CONECT HA2 1 CA2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO31 1 O32 CONECT HD2 1 CD2 CONECT HOZ1 1 OZ1 CONECT HL1 1 CL1 CONECT HL2 1 CL2 CONECT HM1 1 CM1 CONECT HM2 1 CM2 CONECT HC1 1 CH CONECT HC2 1 CH END HET GNB 57 HETNAM GNB S-P-NITROBENZYLOXYCARBONYLGLUTATHIONE FORMUL GNB C18 H24 N4 O10 S1 RESIDUE GNC 23 CONECT C1 4 N HC1 HC2 HC3 CONECT NE2 3 CD HE21 HE22 CONECT OE1 1 CD CONECT O 1 C CONECT CG 4 CB CD HG2 HG3 CONECT CB 4 CG CA HB2 HB3 CONECT CD 3 NE2 OE1 CG CONECT C 3 O CA OXT CONECT CA 4 CB C N HA CONECT N 3 C1 CA H2 CONECT OXT 2 C HXT CONECT HC1 1 C1 CONECT HC2 1 C1 CONECT HC3 1 C1 CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H2 1 N END HET GNC 23 HETNAM GNC N~2~-methyl-L-glutamine FORMUL GNC C6 H12 N2 O3 RESIDUE GND 27 CONECT CA 4 CB C N HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 4 CA HN1 HN2 HN3 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET GND 27 HETNAM GND 2-AMINO-5-GUANIDINO-PENTANOIC ACID FORMUL GND C6 H15 N4 O2 1+ RESIDUE GNE 39 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 2 P HO1 CONECT OP2 1 P CONECT OP3 2 P HO3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 C11 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CM2 H2 CONECT CM2 3 N2 C11 HM2 CONECT N3 2 C2 C4 CONECT C11 3 N1 CM2 H11 CONECT C4 3 N9 C5 N3 CONECT HO1 1 OP1 CONECT HO3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 N2 CONECT HM2 1 CM2 CONECT H11 1 C11 END HET GNE 39 HETNAM GNE 1,N2-ETHENOGUANINE FORMUL GNE C12 H14 N5 O7 P1 RESIDUE GNF 64 CONECT O11 1 C10 CONECT C10 3 O11 C12 N9 CONECT C12 4 C10 N20 C13 H12 CONECT N20 3 C12 C21 HN20 CONECT C21 3 N20 O29 N22 CONECT O29 2 C21 C28 CONECT C28 3 O29 C27 C23 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 N22 CONECT N22 2 C21 C23 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C19 C15 H14 CONECT C19 4 C14 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C14 C16 H151 H152 CONECT N9 3 C10 C8 HN9 CONECT C8 4 N9 C7 H81 H82 CONECT C7 4 C8 N H71 H72 CONECT N 3 C7 C5 HN CONECT C5 3 N C4 C30 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C30 3 C5 C31 H30 CONECT C31 3 C30 C2 H31 CONECT C2 3 C3 C31 O CONECT O 2 C2 C CONECT C 4 O H1 H2 H3A CONECT H12 1 C12 CONECT HN20 1 N20 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN9 1 N9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN 1 N CONECT H4 1 C4 CONECT H3 1 C3 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H1 1 C CONECT H2 1 C CONECT H3A 1 C END HET GNF 64 HETNAM GNF N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYP HETNAM 2 GNF HENYL)AMINO]ETHYL}-L-ALANINAMIDE FORMUL GNF C25 H32 N4 O3 RESIDUE GNG 32 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 N2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT N2 3 C2 HN21 HN22 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN3 1 N3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET GNG 32 HETNAM GNG 2'-DEOXY-GUANOSINE FORMUL GNG C10 H13 N5 O4 RESIDUE GNH 44 CONECT N3B 3 PB HN31 HN32 CONECT PB 4 N3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN31 1 N3B CONECT HN32 1 N3B CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GNH 44 HETNAM GNH AMINOPHOSPHONIC ACID-GUANYLATE ESTER FORMUL GNH C10 H16 N6 O10 P2 RESIDUE GNI 55 CONECT O11 1 C10 CONECT C10 3 O11 N9 C12 CONECT N20 2 C21 O13 CONECT C21 3 N20 C9 C12 CONECT C28 3 C27 C23 CL26 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 CL29 CONECT C25 3 C26 C24 O21 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 H23 CONECT C13 3 C14 O13 C12 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N9 3 C10 C8 H9 CONECT C8 4 N9 C7 H8C1 H8C2 CONECT C7 4 C8 O21 H7C1 H7C2 CONECT C5 3 C4 C30 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C9 H3 CONECT C30 3 C5 C31 C2 CONECT C31 3 C30 C9 H31 CONECT O 1 C CONECT C 3 O O3 C2 CONECT O3 2 C HA CONECT C2 4 C30 C H2C1 H2C2 CONECT C9 3 C21 C3 C31 CONECT O13 2 N20 C13 CONECT C12 3 C10 C21 C13 CONECT O21 2 C25 C7 CONECT CL26 1 C28 CONECT CL29 1 C26 CONECT H9 1 N9 CONECT H27 1 C27 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H31 1 C31 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT HA 1 O3 END HET GNI 55 HETNAM GNI (3-{4-[2-(2,4-DICHLORO-PHENOXY)-ETHYLCARBAMOYL]-5-PHENY HETNAM 2 GNI L-ISOXAZOL-3-YL}-PHENYL)-ACETIC ACID FORMUL GNI C26 H20 Cl2 N2 O5 RESIDUE GNL 27 CONECT C1 4 S1 C2 O5 H1 CONECT S1 2 C1 C7 CONECT C2 4 C1 N2 C3 H2 CONECT N2 2 C2 C7 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 S1 N2 C8 CONECT C8 4 C7 H8 H8A H8B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET GNL 27 HETNAM GNL (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a- HETNAM 2 GNL tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol FORMUL GNL C8 H13 N1 O4 S1 RESIDUE GNP 49 CONECT PG 4 O1G O2G O3G N3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT N3B 3 PG PB HNB3 CONECT PB 4 N3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HNB3 1 N3B CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GNP 49 HETNAM GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER FORMUL GNP C10 H17 N6 O13 P3 RESIDUE GNQ 70 CONECT O5 1 S CONECT S 4 O5 O4 C17 C16 CONECT O4 1 S CONECT C17 4 S C18 H171 H172 CONECT C18 3 C17 C20 C19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C19 H23 CONECT C19 3 C18 C23 H19 CONECT C16 4 S CA H161 H162 CONECT CA 4 C16 N C HA CONECT N 3 CA C11 HN CONECT C11 3 N O3 N3 CONECT O3 1 C11 CONECT N3 3 C11 C15 C12 CONECT C15 4 N3 C14 H151 H152 CONECT C14 4 C15 O2 H141 H142 CONECT O2 2 C14 C13 CONECT C13 4 O2 C12 H131 H132 CONECT C12 4 N3 C13 H121 H122 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C C9 HN2 CONECT C9 4 N2 C10 C8 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C8 4 C9 N1 H81 H82 CONECT N1 3 C8 C7 HN1 CONECT C7 3 N1 C6 C4 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C2 H5 CONECT C4 3 C7 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C5 C3 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 F1 F2 F3 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HA 1 CA CONECT HN 1 N CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET GNQ 70 HETNAM GNQ N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2- HETNAM 2 GNQ {[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOET HETNAM 3 GNQ HYL]MORPHOLINE-4-CARBOXAMIDE FORMUL GNQ C25 H31 F3 N4 O6 S1 RESIDUE GNR 26 CONECT OAM 1 CAH CONECT CAH 3 OAM NAG CAI CONECT NAG 3 CAH CAD HAG CONECT CAD 3 NAG CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF SAJ CONECT SAJ 2 CAE CAI CONECT CAI 4 CAH SAJ CAK HAI CONECT CAK 4 CAI CAL HAK1 HAK2 CONECT CAL 3 CAK OAN NAO CONECT OAN 1 CAL CONECT NAO 3 CAL OAP HAO CONECT OAP 2 NAO HAP CONECT HAG 1 NAG CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAO 1 NAO CONECT HAP 1 OAP END HET GNR 26 HETNAM GNR 2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-HY HETNAM 2 GNR DROXYACETAMIDE FORMUL GNR C10 H10 N2 O3 S1 RESIDUE GNS 29 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 N C3 H2 CONECT N 3 C2 S1 HN CONECT S1 4 N O1S O2S O3S CONECT O1S 2 S1 H1S CONECT O2S 1 S1 CONECT O3S 1 S1 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 H6O CONECT O4 2 C4 HO4 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN 1 N CONECT H1S 1 O1S CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H6O 1 O6 CONECT HO4 1 O4 CONECT HO1 1 O1 END HET GNS 29 HETNAM GNS N-SULFO-ALPHA-D-GLUCOSAMINE FORMUL GNS C6 H13 N1 O8 S1 RESIDUE GNT 42 CONECT C1 3 C2 C42 H1 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O18 H3 CONECT C4 4 C3 C41 H41A H42 CONECT C41 4 C4 C42 O5 H41 CONECT C42 4 C1 C41 C12 C14 CONECT O5 2 C41 C13 CONECT C6 3 C7 C13 O17 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C15 H8 CONECT C9 4 N10 C15 H91 H92 CONECT N10 3 C9 C11 C19 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C42 C11 H121 H122 CONECT C13 3 O5 C6 C14 CONECT C14 3 C42 C13 C15 CONECT C15 3 C8 C9 C14 CONECT C16 4 O17 H161 H162 H163 CONECT O17 2 C6 C16 CONECT O18 2 C3 H18 CONECT C19 4 N10 H191 H192 H193 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H41 1 C41 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H18 1 O18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET GNT 42 HETNAM GNT (-)-GALANTHAMINE FORMUL GNT C17 H21 N1 O3 RESIDUE GNX 33 CONECT N 3 S1 C2 HN CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT S1 4 N O1S O2S O3S CONECT C2 4 N C1 C3 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 S12 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT O12 2 S12 HO12 CONECT S12 4 O3 O12 O22 O32 CONECT O1S 1 S1 CONECT O22 1 S12 CONECT O2S 1 S1 CONECT O32 1 S12 CONECT O3S 2 S1 HO3S CONECT HN 1 N CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HO12 1 O12 CONECT HO3S 1 O3S END HET GNX 33 HETNAM GNX 2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose FORMUL GNX C6 H13 N1 O11 S2 RESIDUE GO0 25 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C12 CONECT C3 3 C2 N4 C8 CONECT N4 3 C3 C6 HN4 CONECT C6 3 N4 C7 C22 CONECT C7 3 C6 C8 C15 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 C10 CL14 CONECT C10 3 C9 C12 H10 CONECT C12 3 C2 C10 H12 CONECT CL14 1 C9 CONECT C15 4 C7 C18 H15 H15A CONECT C18 3 C15 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO20 CONECT C22 3 C6 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 HO24 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO20 1 O20 CONECT HO24 1 O24 CONECT HN4 1 N4 END HET GO0 25 HETNAM GO0 3-(carboxymethyl)-4,7-dichloro-1H-indole-2-carboxylic a HETNAM 2 GO0 cid FORMUL GO0 C11 H7 Cl2 N1 O4 RESIDUE GO1 25 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C12 CONECT C3 3 C2 N4 C8 CONECT N4 3 C3 C6 HN4 CONECT C6 3 N4 C7 C22 CONECT C7 3 C6 C8 C15 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 C11 H9 CONECT C11 3 C9 C12 CL14 CONECT C12 3 C2 C11 H12 CONECT CL14 1 C11 CONECT C15 4 C7 C18 H15 H15A CONECT C18 3 C15 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO20 CONECT C22 3 C6 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 HO24 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO20 1 O20 CONECT HO24 1 O24 CONECT HN4 1 N4 END HET GO1 25 HETNAM GO1 3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic a HETNAM 2 GO1 cid FORMUL GO1 C11 H7 Cl2 N1 O4 RESIDUE GOA 9 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1 O2 H22 H21 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT O2 2 C2 H2 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H12 1 O12 CONECT H2 1 O2 END HET GOA 9 HETSYN GOA HYDROXYACETIC ACID; HYDROXYETHANOIC ACID HETNAM GOA GLYCOLIC ACID FORMUL GOA C2 H4 O3 RESIDUE GOB 60 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O34 CONECT C6 3 C5 C7 S17 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 N9 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O11 C12 CONECT O11 1 C10 CONECT C12 4 C10 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 HO16 CONECT S17 4 C6 O18 O19 N20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT N20 3 S17 C21 C27 CONECT C21 3 N20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 N20 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 N33 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT N33 3 C30 HN33 HN3A CONECT O34 2 C5 C35 CONECT C35 4 O34 H35 H35A H35B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO16 1 O16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET GOB 60 HETNAM GOB 4-({5-[(4-aminophenyl)(phenyl)sulfamoyl]-2,4-dimethoxyp HETNAM 2 GOB henyl}amino)-4-oxobutanoic acid FORMUL GOB C24 H25 N3 O7 S1 RESIDUE GOI 77 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAQ CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAE 3 CAG CAI HAE CONECT CAF 3 CAH CAJ HAF CONECT CAG 3 CAE CAK HAG CONECT CAH 3 CAF CAL HAH CONECT CAI 3 CAE CBA HAI CONECT CAJ 3 CAF CBB HAJ CONECT CAK 3 CAG CBC HAK CONECT CAL 3 CAH CBD HAL CONECT CAM 3 CAN CBA HAM CONECT CAN 3 CAM CBB HAN CONECT CAO 4 CAR CAX HAO HAOA CONECT CAQ 4 O1 CAS HAQ HAQA CONECT CAR 4 CAO NBJ HAR HARA CONECT CAS 4 CAQ NBK HAS HASA CONECT CAT 4 CAV NBJ HAT HATA CONECT CAU 4 CAW NBJ HAU HAUA CONECT CAV 4 CAT NBK HAV HAVA CONECT CAW 4 CAU NBK HAW HAWA CONECT CAX 4 CAO NBL HAX HAXA CONECT CBA 3 CAI CAM CBC CONECT CBB 3 CAJ CAN CBD CONECT CBC 3 CAK CBA NBL CONECT CBD 3 CAL CBB NBL CONECT NBJ 3 CAR CAT CAU CONECT NBK 3 CAS CAV CAW CONECT NBL 3 CAX CBC CBD CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX END HET GOI 77 HETNAM GOI 2-{4-[3-(5H-dibenzo[b,f]azepin-5-yl)propyl]piperazin-1- HETNAM 2 GOI yl}ethyl beta-D-glucopyranoside FORMUL GOI C29 H39 N3 O6 RESIDUE GOL 14 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET GOL 14 HETSYN GOL GLYCERIN; PROPANE-1,2,3-TRIOL HETNAM GOL GLYCEROL FORMUL GOL C3 H8 O3 RESIDUE GOM 53 CONECT N 4 CA HN2 HN3 H CONECT C 4 CA OP3 HC1 HC2 CONECT CA 4 N C CB HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 1 CD CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 1 P CONECT OP3 2 C P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HN2 1 N CONECT HN3 1 N CONECT H 1 N CONECT HC1 1 C CONECT HC2 1 C CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET GOM 53 HETNAM GOM GLUTAMOL-AMP FORMUL GOM C15 H22 N6 O9 P1 1- RESIDUE GOO 24 CONECT C7 4 O6 H7 H7A H7B CONECT O6 2 C7 C1 CONECT C1 4 O6 C2 C5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C1 C4 N5 H5 CONECT N5 3 C5 HN5 HN5A CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET GOO 24 HETNAM GOO (1R,2R,3R,4S,5R)-4-amino-5-methoxycyclopentane-1,2,3-tr HETNAM 2 GOO iol FORMUL GOO C6 H13 N1 O4 RESIDUE GOX 25 CONECT C1 3 N1 C2 N5 CONECT N1 2 C1 O7 CONECT C2 4 C1 O2 C3 HC2 CONECT N5 3 C1 C5 HN5 CONECT O7 2 N1 HO7 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 N5 C4 C6 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 HO6 CONECT HC2 1 C2 CONECT HN5 1 N5 CONECT HO7 1 O7 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO6 1 O6 END HET GOX 25 HETSYN GOX D-GLUCONHYDROXIMO-1,5-LACTAM HETNAM GOX (2S,3S,4R,5R)-6-(HYDROXYAMINO)-2-(HYDROXYMETHYL)-2,3,4, HETNAM 2 GOX 5-TETRAHYDROPYRIDINE-3,4,5-TRIOL FORMUL GOX C6 H12 N2 O5 RESIDUE GP0 37 CONECT C1 3 N1 C2 H1 CONECT F1 1 C2 CONECT N1 3 C1 C5 C1' CONECT C2 3 C1 F1 C3 CONECT C3 3 C2 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 O5 CONECT O5 1 C5 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' C7' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT C7' 4 C3' H7' O7' H14 CONECT H1 1 C1 CONECT HN4 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT H7' 1 C7' CONECT O7' 2 C7' H15 CONECT H14 1 C7' CONECT H15 1 O7' END HET GP0 37 HETNAM GP0 5-fluoro-1-[3-C-(hydroxymethyl)-beta-D-glucopyranosyl]p HETNAM 2 GP0 yrimidine-2,4(1H,3H)-dione FORMUL GP0 C11 H15 F1 N2 O8 RESIDUE GP1 30 CONECT C1B 4 C2B O1B O6B H1 CONECT C2B 4 C1B C3B N2B H2 CONECT C3B 4 C2B C4B O3B H3 CONECT C4B 4 C3B C5B O4B H4 CONECT C5B 4 C4B C6B O6B H5 CONECT C6B 4 C5B O5B H61 H62 CONECT N2B 3 C2B HN21 HN22 CONECT O1B 2 C1B P4B CONECT O3B 2 C3B HO3 CONECT O4B 2 C4B HO4 CONECT O5B 2 C6B HO5 CONECT O6B 2 C1B C5B CONECT O7B 2 P4B HOP1 CONECT P4B 4 O1B O7B O8B O9B CONECT O8B 1 P4B CONECT O9B 2 P4B HOP2 CONECT H1 1 C1B CONECT H2 1 C2B CONECT H3 1 C3B CONECT H4 1 C4B CONECT H5 1 C5B CONECT H61 1 C6B CONECT H62 1 C6B CONECT HN21 1 N2B CONECT HN22 1 N2B CONECT HO3 1 O3B CONECT HO4 1 O4B CONECT HO5 1 O5B CONECT HOP1 1 O7B CONECT HOP2 1 O9B END HET GP1 30 HETNAM GP1 GLUCOSAMINE 1-PHOSPHATE FORMUL GP1 C6 H14 N1 O8 P1 RESIDUE GP2 45 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 3 C6 C2 HN1 CONECT N2 3 C2 HN21 HN22 CONECT N9 3 C4 C8 C1' CONECT C8 3 N7 N9 H8 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H1 CONECT O2' 2 C2' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H2 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A C3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT C3A 4 PA PB H3A1 H3A2 CONECT PB 4 C3A O1B O3B O2B CONECT O1B 1 PB CONECT O3B 2 PB H3B CONECT O2B 2 PB H2B CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2A 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B 1 O3B CONECT H2B 1 O2B END HET GP2 45 HETNAM GP2 PHOSPHOMETHYLPHOSPHONIC ACID GUANOSYL ESTER FORMUL GP2 C11 H17 N5 O10 P2 RESIDUE GP3 78 CONECT N9A 3 C8A C4A C1D CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A O6A N1A CONECT O6A 1 C6A CONECT N1A 3 C6A C2A H1A CONECT C2A 3 N1A N2A N3A CONECT N2A 3 C2A H21A H22A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5D 2 C5D PA CONECT C5D 4 O5D C4D H51A H52A CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3A CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2A CONECT C1D 4 N9A O4D C2D H1D CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O5E CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O5E 2 PG C5E CONECT C5E 4 O5E C4E H51B H52B CONECT C4E 4 C5E O4E C3E H4E CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3E CONECT O3E 2 C3E HO3B CONECT C2E 4 C3E O2E C1E H2E CONECT O2E 2 C2E HO2B CONECT C1E 4 O4E C2E N9B H1E CONECT N9B 3 C1E C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B O6B N1B CONECT O6B 1 C6B CONECT N1B 3 C6B C2B H1B CONECT C2B 3 N1B N2B N3B CONECT N2B 3 C2B H21B H22B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT H8A 1 C8A CONECT H1A 1 N1A CONECT H21A 1 N2A CONECT H22A 1 N2A CONECT H51A 1 C5D CONECT H52A 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3A 1 O3D CONECT H2D 1 C2D CONECT HO2A 1 O2D CONECT H1D 1 C1D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT H51B 1 C5E CONECT H52B 1 C5E CONECT H4E 1 C4E CONECT H3E 1 C3E CONECT HO3B 1 O3E CONECT H2E 1 C2E CONECT HO2B 1 O2E CONECT H1E 1 C1E CONECT H8B 1 C8B CONECT H1B 1 N1B CONECT H21B 1 N2B CONECT H22B 1 N2B END HET GP3 78 HETNAM GP3 DIGUANOSINE-5'-TRIPHOSPHATE FORMUL GP3 C20 H27 N10 O18 P3 RESIDUE GP4 30 CONECT C1A 4 C2A O6A O1A H1 CONECT C2A 4 C1A C3A N2A H2 CONECT C3A 4 C2A C4A O3A H3 CONECT C4A 4 C3A C5A O4A H4 CONECT C5A 4 C4A C6A O6A H5 CONECT C6A 4 C5A O5A H61 H62 CONECT N2A 3 C2A HN21 HN22 CONECT O3A 2 C3A HO3 CONECT O4A 2 C4A P4A CONECT O5A 2 C6A HO5 CONECT O6A 2 C1A C5A CONECT O7A 2 P4A HOP1 CONECT P4A 4 O4A O7A O8A O9A CONECT O8A 1 P4A CONECT O9A 2 P4A HOP2 CONECT O1A 2 C1A HO1 CONECT H1 1 C1A CONECT H2 1 C2A CONECT H3 1 C3A CONECT H4 1 C4A CONECT H5 1 C5A CONECT H61 1 C6A CONECT H62 1 C6A CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT HO3 1 O3A CONECT HO5 1 O5A CONECT HOP1 1 O7A CONECT HOP2 1 O9A CONECT HO1 1 O1A END HET GP4 30 HETNAM GP4 GLUCOSAMINE 4-PHOSPHATE FORMUL GP4 C6 H14 N1 O8 P1 RESIDUE GP5 88 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PCC CONECT PCC 4 O5' OAN OAE OBG CONECT OAN 1 PCC CONECT OAE 2 PCC HAE CONECT OBG 2 PCC PCE CONECT PCE 4 OBG OAP OAG OBI CONECT OAP 1 PCE CONECT OAG 2 PCE HAG CONECT OBI 2 PCE PCG CONECT PCG 4 OBI OAR OAI OBJ CONECT OAR 1 PCG CONECT OAI 2 PCG HAI CONECT OBJ 2 PCG PCF CONECT PCF 4 OBJ OAQ OAH OBH CONECT OAQ 1 PCF CONECT OAH 2 PCF HAH CONECT OBH 2 PCF PCD CONECT PCD 4 OBH OAO OAF OBD CONECT OAO 1 PCD CONECT OAF 2 PCD HAF CONECT OBD 2 PCD CAV CONECT CAV 4 OBD CBZ HAV1 HAV2 CONECT CBZ 4 CAV OBF CBV HBZ CONECT OBF 2 CBZ CXB CONECT CBV 4 CBZ OAL CBW HBV CONECT OAL 2 CBV HAL CONECT CBW 4 CBV OAM CXB HBW CONECT OAM 2 CBW HAM CONECT CXB 4 OBF CBW NBY HXB CONECT NBY 3 CXB CAT CBR CONECT CAT 3 NBY NAX HAT CONECT NAX 2 CAT CBP CONECT CBP 3 NAX CBR CBN CONECT CBR 3 NBY CBP NAZ CONECT NAZ 2 CBR CBL CONECT CBL 3 NAZ NAB NBB CONECT NAB 3 CBL HAB1 HAB2 CONECT NBB 3 CBL CBN HBB CONECT CBN 3 CBP NBB OAD CONECT OAD 1 CBN CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HAE 1 OAE CONECT HAG 1 OAG CONECT HAI 1 OAI CONECT HAH 1 OAH CONECT HAF 1 OAF CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HBZ 1 CBZ CONECT HBV 1 CBV CONECT HAL 1 OAL CONECT HBW 1 CBW CONECT HAM 1 OAM CONECT HXB 1 CXB CONECT HAT 1 CAT CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HBB 1 NBB END HET GP5 88 HETNAM GP5 DIGUANOSINE-PENTAPHOSPHATE FORMUL GP5 C20 H29 N10 O24 P5 RESIDUE GP6 33 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N3 3 C5 C8 HN3 CONECT C8 3 N3 O1 N4 CONECT O1 1 C8 CONECT N4 3 C8 C9 HN4 CONECT C9 3 N4 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 CL CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT CL 1 C12 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET GP6 33 HETNAM GP6 1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA FORMUL GP6 C14 H13 Cl1 N4 O1 RESIDUE GP7 114 CONECT P 4 O1P O2P O3P O4P CONECT C1 4 C2 O3P H1 H1A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C31 CONECT C3 4 C2 O3 H3 H3A CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT O1P 1 P CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT O2P 2 P H351 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 C40 H39 CONECT O3P 2 P C1 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H41 H41A CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 H46 H46A H46B CONECT O4P 2 P C351 CONECT C351 4 O4P C361 H63 H64 CONECT C361 4 C351 N1 H65 H66 CONECT N1 3 C361 H67 H68 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H351 1 O2P CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H63 1 C351 CONECT H64 1 C351 CONECT H65 1 C361 CONECT H66 1 C361 CONECT H67 1 N1 CONECT H68 1 N1 END HET GP7 114 HETSYN GP7 1-pentadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphoetha HETSYN 2 GP7 nolamine HETNAM GP7 (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1- HETNAM 2 GP7 [(pentadecanoyloxy)methyl]ethyl (12E)-hexadeca-9,12-die HETNAM 3 GP7 noate FORMUL GP7 C36 H68 N1 O8 P1 RESIDUE GP8 44 CONECT N1 3 C1 HN11 HN12 CONECT N2 2 C1 HN2 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N3 3 C5 C8 HN3 CONECT C8 3 N3 O1 N4 CONECT O1 1 C8 CONECT N4 3 C8 C9 HN4 CONECT C9 3 N4 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O2 2 C12 C15 CONECT C15 3 O2 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET GP8 44 HETNAM GP8 1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL)UREA FORMUL GP8 C20 H18 N4 O2 RESIDUE GP9 17 CONECT C2 4 C3 O2 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 H41 H42 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 P1 CONECT P1 4 O4 O8 O9 O10 CONECT O8 1 P1 CONECT O9 1 P1 CONECT O10 1 P1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HB 1 O3 END HET GP9 17 HETNAM GP9 (2R)-2,3-dihydroxypropyl phosphate FORMUL GP9 C3 H7 O6 P1 2- RESIDUE GPA 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CD HA CONECT C 3 CA OA1 OA2 CONECT OA1 2 C HXT CONECT OA2 1 C CONECT CD 4 CA NE HCD1 HCD2 CONECT NE 3 CD CZ HNE1 CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HN11 HN12 CONECT NH2 2 CZ HN21 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OA1 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HNE1 1 NE CONECT HN11 1 NH1 CONECT HN12 1 NH1 CONECT HN21 1 NH2 END HET GPA 20 HETNAM GPA 2-AMINO-3-GUANIDINO-PROPIONIC ACID FORMUL GPA C4 H10 N4 O2 RESIDUE GPB 54 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA22 HA21 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C4A CONECT C5 4 C4 H53 H52 H51 CONECT C4A 3 C4 C6 C8A CONECT C6 3 C4A C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 3 C7 C8A H8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C14 H101 H102 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N CB CT HA1 CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB CD HG2 HG1 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2O CONECT CT 3 CA O1 O2 CONECT O1 2 CT H1O CONECT O2 1 CT CONECT HA22 1 NA2 CONECT HA21 1 NA2 CONECT H53 1 C5 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H7 1 C7 CONECT H8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H 1 N CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HE2O 1 OE2 CONECT H1O 1 O1 END HET GPB 54 HETNAM GPB N-[4-[2-(2-AMINO-4-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-5- HETNAM 2 GPB YL)-ETHYL]-BENZOYL]GLUTAMIC ACID FORMUL GPB C21 H23 N5 O5 RESIDUE GPC 64 CONECT N1G 3 C2G C6G H1G CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G H21G H22G CONECT N3G 2 C2G C4G CONECT C4G 3 N3G C5G N9G CONECT C5G 3 C4G C6G N7G CONECT C6G 3 N1G C5G O6G CONECT O6G 1 C6G CONECT N7G 2 C5G C8G CONECT C8G 3 N7G N9G H8G CONECT N9G 3 C4G C8G C1D CONECT C1D 4 N9G C2D O4D H1D CONECT C2D 4 C1D F2D C3D H2D CONECT F2D 1 C2D CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D PC CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5D 4 C4D O5D H51G H52G CONECT O5D 2 C5D HO5G CONECT PC 4 O3D O1C O2C O5B CONECT O1C 1 PC CONECT O2C 2 PC HOC2 CONECT O5B 2 PC C5X CONECT C5X 4 O5B C4X H51C H52C CONECT C4X 4 C5X O4B C3X H4B CONECT O4B 2 C4X C1X CONECT C3X 4 C4X O3B C2X H3B CONECT O3B 2 C3X HO3C CONECT C2X 4 C3X O2B C1X H2B CONECT O2B 2 C2X HO2C CONECT C1X 4 O4B C2X N1C H1B CONECT N1C 3 C1X CC2 CC6 CONECT CC2 3 N1C O2X N3C CONECT O2X 1 CC2 CONECT N3C 2 CC2 CC4 CONECT CC4 3 N3C N4C CC5 CONECT N4C 3 CC4 H41C H42C CONECT CC5 3 CC4 CC6 H5C CONECT CC6 3 N1C CC5 H6C CONECT H1G 1 N1G CONECT H21G 1 N2G CONECT H22G 1 N2G CONECT H8G 1 C8G CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H51G 1 C5D CONECT H52G 1 C5D CONECT HO5G 1 O5D CONECT HOC2 1 O2C CONECT H51C 1 C5X CONECT H52C 1 C5X CONECT H4B 1 C4X CONECT H3B 1 C3X CONECT HO3C 1 O3B CONECT H2B 1 C2X CONECT HO2C 1 O2B CONECT H1B 1 C1X CONECT H41C 1 N4C CONECT H42C 1 N4C CONECT H5C 1 CC5 CONECT H6C 1 CC6 END HET GPC 64 HETNAM GPC 2'-FLUOROGUANYLYL-(3'-5')-PHOSPHOCYTIDINE FORMUL GPC C19 H24 F1 N8 O11 P1 RESIDUE GPD 63 CONECT N4A 3 C4G HN4A HN4B CONECT C4G 4 N4A C5G C3G H4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G H6G H6GA H6GB CONECT O5G 2 C5G C1G CONECT C3G 4 C4G C2G H3G H3GA CONECT C2G 4 C3G O2G C1G H2G CONECT O2G 2 C2G HO2G CONECT C1G 4 O5G C2G O1G H1G CONECT O1G 2 C1G P2 CONECT P2 4 O1G O3P O4P OPP CONECT O3P 1 P2 CONECT O4P 2 P2 HO4P CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C4 3 N9 C5 N3 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 3 C6 C2 HN1 CONECT N2 3 C2 HN2 HN2A CONECT HN4A 1 N4A CONECT HN4B 1 N4A CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G 1 C6G CONECT H6GA 1 C6G CONECT H6GB 1 C6G CONECT H3G 1 C3G CONECT H3GA 1 C3G CONECT H2G 1 C2G CONECT HO2G 1 O2G CONECT H1G 1 C1G CONECT HO4P 1 O4P CONECT HO1P 1 O1P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 END HET GPD 63 HETNAM GPD (2R,3S,5S,6R)-5-amino-3-hydroxy-6-methyl-oxan-2-yl FORMUL GPD C16 H26 N6 O13 P2 RESIDUE GPE 27 CONECT P 4 O11 O12 O14 O13 CONECT O11 2 P C1 CONECT O12 2 P C11 CONECT O14 2 P HO4 CONECT O13 1 P CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 HO1 CONECT O21 2 C2 HO2 CONECT C11 4 O12 C12 H111 H112 CONECT C12 4 C11 N H121 H122 CONECT N 3 C12 HN1 HN2 CONECT HO4 1 O14 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO1 1 O31 CONECT HO2 1 O21 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN1 1 N CONECT HN2 1 N END HET GPE 27 HETNAM GPE L-ALPHA-GLYCEROPHOSPHORYLETHANOLAMINE FORMUL GPE C5 H14 N1 O6 P1 RESIDUE GPF 18 CONECT C1 4 P1 N1 H1 H1A CONECT C2 4 C3 N1 H2 H2A CONECT C3 3 C2 O4 O5 CONECT O1 2 P1 HO1 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT O4 1 C3 CONECT P1 4 C1 O1 O2 O3 CONECT O5 2 C3 HO5 CONECT N1 3 C1 C2 HN1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HN1 1 N1 END HET GPF 18 HETNAM GPF N-(phosphonomethyl)glycine FORMUL GPF C3 H8 N1 O5 P1 RESIDUE GPG 68 CONECT N9A 3 C8A C4A C1D CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A O6A N1A CONECT O6A 1 C6A CONECT N1A 3 C6A C2A H1A CONECT C2A 3 N1A N2A N3A CONECT N2A 3 C2A H21A H22A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5D 2 C5D HO5A CONECT C5D 4 O5D C4D H51A H52A CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3A CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D P CONECT C1D 4 N9A O4D C2D H1D CONECT P 4 O2D O1P O2P O5E CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5E 2 P C5E CONECT C5E 4 O5E C4E H51B H52B CONECT C4E 4 C5E O4E C3E H4E CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3E CONECT O3E 2 C3E HO3B CONECT C2E 4 C3E O2E C1E H2E CONECT O2E 2 C2E HO2B CONECT C1E 4 O4E C2E N9B H1E CONECT N9B 3 C1E C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B O6B N1B CONECT O6B 1 C6B CONECT N1B 3 C6B C2B H1B CONECT C2B 3 N1B N2B N3B CONECT N2B 3 C2B H21B H22B CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT H8A 1 C8A CONECT H1A 1 N1A CONECT H21A 1 N2A CONECT H22A 1 N2A CONECT HO5A 1 O5D CONECT H51A 1 C5D CONECT H52A 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3A 1 O3D CONECT H2D 1 C2D CONECT H1D 1 C1D CONECT HOP2 1 O2P CONECT H51B 1 C5E CONECT H52B 1 C5E CONECT H4E 1 C4E CONECT H3E 1 C3E CONECT HO3B 1 O3E CONECT H2E 1 C2E CONECT HO2B 1 O2E CONECT H1E 1 C1E CONECT H8B 1 C8B CONECT H1B 1 N1B CONECT H21B 1 N2B CONECT H22B 1 N2B END HET GPG 68 HETNAM GPG GUANYLYL-2',5'-PHOSPHOGUANOSINE FORMUL GPG C20 H25 N10 O12 P1 RESIDUE GPH 33 CONECT C1 4 C2 O5 O101 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H7 H7A CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P1 CONECT P1 4 O4 O8 O9 O10 CONECT O8 1 P1 CONECT O9 2 P1 H13 CONECT O10 2 P1 H14 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 HO7 CONECT O101 2 C1 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT H13 1 O9 CONECT H14 1 O10 CONECT H15 1 O101 END HET GPH 33 HETNAM GPH 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose FORMUL GPH C7 H15 O10 P1 RESIDUE GPI 54 CONECT C2 4 N6 C3 C1 H2 CONECT N6 3 C2 C5 C7 CONECT C5 4 N6 C4 H51 H52 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C5 C3 H41 H42 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C14 CONECT C14 4 O2 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT N19 2 C20 C18 CONECT C20 3 N19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT C17 3 C16 C22 C18 CONECT C18 3 N19 C17 H18 CONECT C7 3 N6 O7 C8 CONECT O7 1 C7 CONECT C8 3 C7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C12 C13 C10 CONECT C12 4 C9 H121 H122 H123 CONECT C13 4 C9 H131 H132 H133 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET GPI 54 HETSYN GPI GPI-1046 HETNAM GPI (2S)-[3-PYRIDYL-1-PROPYL]-1-[3,3-DIMETHYL-1,2-DIOXOPENT HETNAM 2 GPI YL]-2-PYRROLIDINECARBOXYLATE FORMUL GPI C20 H28 N2 O4 RESIDUE GPJ 19 CONECT P1 4 O1 O2 O3 C1 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O4 2 C3 HO4 CONECT O5 1 C3 CONECT C1 4 P1 N1 H11 H12 CONECT C2 4 C3 N1 H21 H22 CONECT C3 3 O4 O5 C2 CONECT N1 4 C1 C2 HN HN11 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN 1 N1 CONECT HN11 1 N1 END HET GPJ 19 HETNAM GPJ GLYPHOSATE FORMUL GPJ C3 H9 N1 O5 P1 1+ RESIDUE GPK 33 CONECT C1 3 C2 N1' H1 CONECT F1 1 C2 CONECT C2 3 C1 F1 C3 CONECT C3 3 C2 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 O5 N1' CONECT O5 1 C5 CONECT C1' 4 N1' C2' O5' H1' CONECT N1' 3 C1 C5 C1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT HN4 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET GPK 33 HETNAM GPK 5-fluoro-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H) HETNAM 2 GPK -dione FORMUL GPK C10 H13 F1 N2 O7 RESIDUE GPL 59 CONECT P 4 O1P O2P O5' NZ CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 P CE HZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HXT 1 OXT END HET GPL 59 HETNAM GPL LYSINE GUANOSINE-5'-MONOPHOSPHATE FORMUL GPL C16 H26 N7 O9 P1 RESIDUE GPM 31 CONECT C1 4 C2 C7 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 C1 P H71 H72 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT P 4 C7 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET GPM 31 HETSYN GPM Alpha-1 phosphonomethylene-D-glucopyranose HETNAM GPM GLUCOPYRANOSYL-1-METHYL-PHOSPHONIC ACID FORMUL GPM C7 H15 O8 P1 RESIDUE GPN 38 CONECT C8' 4 C7' N9 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT N9 3 C8' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GPN 38 HETNAM GPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-GUANINE FORMUL GPN C11 H16 N7 O4 1+ RESIDUE GPO 33 CONECT OXT 2 C1 HOXT CONECT C1 4 OXT C2 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H7 H7A CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 HO7 CONECT P 4 O4 O2A O3A O4A CONECT O2A 1 P CONECT O3A 2 P HO3A CONECT O4A 2 P HO4A CONECT HOXT 1 OXT CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT HO3A 1 O3A CONECT HO4A 1 O4A END HET GPO 33 HETNAM GPO 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose FORMUL GPO C7 H15 O10 P1 RESIDUE GPP 39 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET GPP 39 HETNAM GPP GERANYL DIPHOSPHATE FORMUL GPP C10 H20 O7 P2 RESIDUE GPQ 33 CONECT N1 3 C2 C6 C1' CONECT CL1 1 C5 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 CL1 C4 C6 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET GPQ 33 HETNAM GPQ 5-chloro-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H) HETNAM 2 GPQ -dione FORMUL GPQ C10 H13 Cl1 N2 O7 RESIDUE GPR 62 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 CA4 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT CA4 4 SG2 CB4 CA5 HA4 CONECT CB4 3 CA4 CG4 CH4 CONECT CG4 3 CB4 CD4 HG4 CONECT CD4 3 CG4 CE4 HD4 CONECT CE4 3 CD4 CZ4 HE4 CONECT CZ4 3 CE4 CH4 HZ4 CONECT CH4 3 CB4 CZ4 CH5 CONECT CH5 3 CH4 CZ5 CB5 CONECT CZ5 3 CH5 CE5 HZ5 CONECT CE5 3 CZ5 CD5 HE5 CONECT CD5 3 CE5 CG5 HD5 CONECT CG5 3 CD5 CB5 HG5 CONECT CB5 3 CH5 CG5 CA5 CONECT CA5 4 CA4 CB5 O5 HA5 CONECT O5 2 CA5 HO5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT HA4 1 CA4 CONECT HG4 1 CG4 CONECT HD4 1 CD4 CONECT HE4 1 CE4 CONECT HZ4 1 CZ4 CONECT HZ5 1 CZ5 CONECT HE5 1 CE5 CONECT HD5 1 CD5 CONECT HG5 1 CG5 CONECT HA5 1 CA5 CONECT HO5 1 O5 END HET GPR 62 HETNAM GPR (9R,10R)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHEN HETNAM 2 GPR ANTHRENE FORMUL GPR C24 H27 N3 O7 S1 RESIDUE GPS 62 CONECT C1 3 O11 O12 CA1 CONECT N1 3 CA1 HN1 HN1A CONECT C2 3 O2 N3 CA2 CONECT N2 3 CA2 CD1 HN2 CONECT O2 1 C2 CONECT C3 3 O31 O32 CA3 CONECT N3 3 C2 CA3 HN3 CONECT O5 2 CA5 HO5 CONECT O11 1 C1 CONECT O12 2 C1 HO12 CONECT O31 1 C3 CONECT O32 2 C3 HO32 CONECT CA1 4 C1 N1 CB1 HA1 CONECT CA2 4 C2 N2 CB2 HA2 CONECT CA3 4 C3 N3 HA3 HA3A CONECT CA4 4 CA5 CB4 SG2 HA4 CONECT CA5 4 O5 CA4 CB5 HA5 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CB2 4 CA2 SG2 HB2 HB2A CONECT CB4 3 CA4 CG4 CH4 CONECT CB5 3 CA5 CG5 CH5 CONECT CD1 3 N2 OE1 CG1 CONECT CD4 3 CE4 CG4 HD4 CONECT CD5 3 CE5 CG5 HD5 CONECT OE1 1 CD1 CONECT CE4 3 CD4 CZ4 HE4 CONECT CE5 3 CD5 CZ5 HE5 CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT SG2 2 CA4 CB2 CONECT CG4 3 CB4 CD4 HG4 CONECT CG5 3 CB5 CD5 HG5 CONECT CH4 3 CB4 CH5 CZ4 CONECT CH5 3 CB5 CH4 CZ5 CONECT CZ4 3 CE4 CH4 HZ4 CONECT CZ5 3 CE5 CH5 HZ5 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT HO12 1 O12 CONECT HO32 1 O32 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HD4 1 CD4 CONECT HD5 1 CD5 CONECT HE4 1 CE4 CONECT HE5 1 CE5 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG4 1 CG4 CONECT HG5 1 CG5 CONECT HZ4 1 CZ4 CONECT HZ5 1 CZ5 END HET GPS 62 HETNAM GPS L-gamma-glutamyl-S-[(9S,10S)-10-hydroxy-9,10-dihydrophe HETNAM 2 GPS nanthren-9-yl]-L-cysteinylglycine FORMUL GPS C24 H27 N3 O7 S1 RESIDUE GPT 43 CONECT C1 4 C2 F21 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C19 H3 CONECT C4 4 C3 C6 C7 O5 CONECT C6 4 C4 H6 H6A H6B CONECT F21 1 C1 CONECT C19 3 C3 O20 N18 CONECT O20 1 C19 CONECT N18 3 C19 C7 HN18 CONECT C7 4 C4 N18 C16 C8 CONECT C16 3 C7 O17 H16 CONECT O17 1 C16 CONECT C8 4 C7 O15 C9 H8 CONECT O15 2 C8 HO15 CONECT C9 4 C8 C14 C10 H9 CONECT C14 4 C9 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT O5 2 C4 HO5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HN18 1 N18 CONECT H16 1 C16 CONECT H8 1 C8 CONECT HO15 1 O15 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO5 1 O5 END HET GPT 43 HETNAM GPT (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methy HETNAM 2 GPT l]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidin HETNAM 3 GPT e-2-carbaldehyde FORMUL GPT C15 H22 F1 N1 O4 RESIDUE GPU 33 CONECT N1 3 C2 C6 C1' CONECT BR1 1 C5 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 BR1 C4 C6 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET GPU 33 HETNAM GPU 5-bromo-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)- HETNAM 2 GPU dione FORMUL GPU C10 H13 Br1 N2 O7 RESIDUE GPV 33 CONECT I 1 C5 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 I C4 C6 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET GPV 33 HETNAM GPV 1-(beta-D-glucopyranosyl)-5-iodopyrimidine-2,4(1H,3H)-d HETNAM 2 GPV ione FORMUL GPV C10 H13 I1 N2 O7 RESIDUE GPW 36 CONECT F1 1 C7 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT F2 1 C7 CONECT O2 1 C2 CONECT F3 1 C7 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 F1 F2 F3 C5 CONECT C1' 4 N1 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET GPW 36 HETNAM GPW 1-(beta-D-glucopyranosyl)-5-(trifluoromethyl)pyrimidine HETNAM 2 GPW -2,4(1H,3H)-dione FORMUL GPW C11 H13 F3 N2 O7 RESIDUE GPX 45 CONECT P1 4 O11 O21 O3' O2' CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O11 2 P1 HO1 CONECT O21 1 P1 CONECT O3' 2 P1 C3' CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT O5' 2 PA C5' CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 P1 C2' CONECT C3' 4 O3' C4' C2' H3' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO1 1 O11 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' END HET GPX 45 HETNAM GPX GUANOSINE 5'-DIPHOSPHATE 2':3'-CYCLIC MONOPHOSPHATE FORMUL GPX C10 H14 N5 O13 P3 RESIDUE GQ1 28 CONECT SA 4 O1S O2S O3S O4 CONECT C1 4 C2 O1 O5 H1A CONECT O1S 1 SA CONECT C2 4 C1 C3 O2 H2A CONECT O2S 2 SA HS2 CONECT C3 4 C2 C4 O3 H3A CONECT O3S 1 SA CONECT C4 4 C3 C5 O4 H4A CONECT C5 4 C4 C6 O5 H5A CONECT C6 4 C5 O6 H6A H6AA CONECT O1 2 C1 HO1 CONECT O2 2 C2 H2HA CONECT O3 2 C3 H3HA CONECT O4 2 SA C4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HOWB CONECT H1A 1 C1 CONECT H2A 1 C2 CONECT H3A 1 C3 CONECT H4A 1 C4 CONECT H5A 1 C5 CONECT H6A 1 C6 CONECT H6AA 1 C6 CONECT H2HA 1 O2 CONECT H3HA 1 O3 CONECT HOWB 1 O6 CONECT HO1 1 O1 CONECT HS2 1 O2S END HET GQ1 28 HETNAM GQ1 4-O-sulfo-alpha-D-glucopyranose FORMUL GQ1 C6 H12 O9 S1 RESIDUE GQ2 49 CONECT SA 4 O1S O2S O3S O4A CONECT C1A 4 O1A C2A O5A H1A CONECT O1A 2 C1A HO1 CONECT C1B 4 C2B O5B O6A H1B CONECT O1S 1 SA CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT O2S 1 SA CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT O3S 2 SA HS3 CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 SA C4A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C4B HO4B CONECT C5A 4 C4A O5A C6A H5A CONECT O5A 2 C1A C5A CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C1B C5B CONECT C6A 4 C5A O6A H6A H6AA CONECT O6A 2 C1B C6A CONECT C6B 4 C5B O6B H6B H6BA CONECT O6B 2 C6B HO6B CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT HO4B 1 O4B CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT HO6B 1 O6B CONECT HO1 1 O1A CONECT HS3 1 O3S END HET GQ2 49 HETNAM GQ2 6-O-alpha-D-glucopyranosyl-4-O-sulfo-alpha-D-glucopyran HETNAM 2 GQ2 ose FORMUL GQ2 C12 H22 O14 S1 RESIDUE GQ4 91 CONECT SA 4 O1S O2S O3S O4A CONECT C1A 4 O1A C2A O5A H1A CONECT O1A 2 C1A HO1 CONECT C1B 4 C2B O6B O5B H1B CONECT C1C 4 C2C O6C O5C H1C CONECT C1D 4 O1D C2D O5D H1D CONECT O1D 2 C1D C6C CONECT O1S 1 SA CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT O2S 1 SA CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT O3S 2 SA HS3 CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 SA C4A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C4B HO4B CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C4C HO4C CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C4D HO4D CONECT C5A 4 C4A O5A C6A H5A CONECT O5A 2 C1A C5A CONECT C5B 4 C4B C6B O5B H5B CONECT C5C 4 C4C C6C O5C H5C CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C6A 4 C5A O6B H6A H6AA CONECT C6B 4 C5B O6C H6B H6BA CONECT O6B 2 C1B C6A CONECT C6C 4 O1D C5C H6C H6CA CONECT O6C 2 C1C C6B CONECT C6D 4 C5D O6D H6D H6DA CONECT O6D 2 C6D HO6D CONECT O5B 2 C1B C5B CONECT O5C 2 C1C C5C CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H1D 1 C1D CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT HO4B 1 O4B CONECT H4C 1 C4C CONECT HO4C 1 O4C CONECT H4D 1 C4D CONECT HO4D 1 O4D CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H5C 1 C5C CONECT H5D 1 C5D CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT HO6D 1 O6D CONECT HO1 1 O1A CONECT HS3 1 O3S END HET GQ4 91 HETNAM GQ4 alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1 HETNAM 2 GQ4 ->6)-alpha-D-glucopyranosyl-(1->6)-4-O-sulfo-alpha-D-gl HETNAM 3 GQ4 ucopyranose FORMUL GQ4 C24 H42 O24 S1 RESIDUE GQG 43 CONECT CAA 4 NBE HAA1 HAA2 HAA3 CONECT NBE 3 CAA CAB CBA CONECT CAB 4 NBE HAB1 HAB2 HAB3 CONECT CBA 3 NBE CAM CAL CONECT CAM 3 CBA CAP HAM CONECT CAP 3 CAM NBG HAP CONECT CAL 3 CBA CAO HAL CONECT CAO 3 CAL NBG HAO CONECT NBG 3 CAP CAO CAS CONECT CAS 4 NBG CAX HAS1 HAS2 CONECT CAX 3 CAS CAG CAF CONECT CAG 3 CAX CAK HAG CONECT CAK 3 CAG CAZ HAK CONECT CAF 3 CAX CAJ HAF CONECT CAJ 3 CAF CAZ HAJ CONECT CAZ 3 CAK CAJ CAY CONECT CAY 3 CAZ CAI CAH CONECT CAI 3 CAY CAE HAI CONECT CAE 3 CAI CAW HAE CONECT CAH 3 CAY CAD HAH CONECT CAD 3 CAH CAW HAD CONECT CAW 3 CAE CAD HAW CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAW 1 CAW CONECT HAD 1 CAD END HET GQG 43 HETNAM GQG N,N-dimethyl-1-[(4-phenylphenyl)methyl]pyridin-1-ium-4- HETNAM 2 GQG amine FORMUL GQG C20 H21 N2 1+ RESIDUE GQL 41 CONECT C1 3 C2 C7 C10 CONECT C2 3 C1 C3 C4 CONECT C3 3 C2 C27 C21 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 N6 H5 CONECT C7 3 C1 N8 N6 CONECT C9 3 C10 N8 H9 CONECT C10 3 C1 C9 C11 CONECT C11 3 C10 C13 O12 CONECT C13 3 C11 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C19 4 O18 H19 H19A H19B CONECT O18 2 C19 C17 CONECT C17 3 O18 C20 C16 CONECT C20 3 C13 C17 H20 CONECT C16 3 C15 C17 H16 CONECT O12 2 C11 HO12 CONECT N8 2 C7 C9 CONECT N6 2 C5 C7 CONECT C27 3 C3 C25 H27 CONECT C25 3 C27 F26 C24 CONECT F26 1 C25 CONECT C24 3 C25 C22 H24 CONECT C22 3 C24 F23 C21 CONECT F23 1 C22 CONECT C21 3 C3 C22 H21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H16 1 C16 CONECT HO12 1 O12 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H21 1 C21 END HET GQL 41 HETNAM GQL (E)-[4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3- HETNAM 2 GQL ylidene](3-methoxyphenyl)methanol FORMUL GQL C21 H14 F2 N2 O2 RESIDUE GR0 60 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 C11 H9 H9A CONECT PA 4 O1 O1A O2A O3A CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C9 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H19 H19A H19B CONECT O1A 1 PA CONECT C20 4 C18 H20 H20A H20B CONECT O2A 2 PA H34 CONECT O3A 2 PA H35 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H34 1 O2A CONECT H35 1 O3A END HET GR0 60 HETSYN GR0 (10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1 HETSYN 2 GR0 -yl dihydrogen phosphate HETNAM GR0 GERANYLGERANYL MONOPHOSPHATE FORMUL GR0 C20 H35 O4 P1 RESIDUE GR1 69 CONECT N1 3 C7 C26 C1 CONECT C7 4 N1 C27 H72 H71 CONECT O1 1 C26 CONECT C8 3 C9 C24 C6 CONECT C9 3 C8 C3 H9 CONECT C17 4 C18 C16 H172 H171 CONECT C18 4 C17 C19 H182 H181 CONECT C19 4 C18 C20 H192 H191 CONECT C20 4 C19 C21 H202 H201 CONECT C21 3 C20 N2 N3 CONECT N2 2 C21 H2N CONECT N3 3 C21 H32 H31 CONECT O2 1 C15 CONECT O2A 2 C15 H2O CONECT O3 2 C13 H3 CONECT C10 4 C12 C13 C16 H10 CONECT C11 3 C12 C14 C25 CONECT C12 3 C10 C11 C22 CONECT C13 4 O3 C10 C14 H13 CONECT C14 4 C11 C13 H142 H141 CONECT C22 3 C12 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C8 C23 C25 CONECT C25 3 C11 C24 H25 CONECT C3 3 C9 C4 H3C1 CONECT C4 3 C3 C5 H4 CONECT C26 3 N1 O1 C5 CONECT C5 3 C4 C26 C6 CONECT C6 3 C8 C5 H6 CONECT C27 4 C7 H273 H272 H271 CONECT C1 4 N1 C2 H12 H11 CONECT C2 4 C1 H23A H22A H21 CONECT C16 4 C17 C10 C15 H16 CONECT C15 3 O2 O2A C16 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H9 1 C9 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H2N 1 N2 CONECT H32 1 N3 CONECT H31 1 N3 CONECT H2O 1 O2A CONECT H3 1 O3 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H3C1 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H273 1 C27 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H23A 1 C2 CONECT H22A 1 C2 CONECT H21 1 C2 CONECT H16 1 C16 END HET GR1 69 HETSYN GR1 GR179849 HETNAM GR1 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDR HETNAM 2 GR1 OXY-INDAN-1-YL]-HEXANOIC ACID FORMUL GR1 C27 H35 N3 O4 RESIDUE GR3 85 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 O36 H3 CONECT C4 4 C3 C5 C29 C30 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 C28 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O32 H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C22 4 C23 C20 H221 H222 CONECT C23 3 C22 C24 O35 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C14 H281 H282 H283 CONECT C29 3 C4 O31 O34 CONECT C30 4 C4 H301 H302 H303 CONECT O31 1 C29 CONECT O32 2 C16 HO3 CONECT O33 1 C21 CONECT O34 2 C29 HO4 CONECT O35 1 C23 CONECT O36 2 C3 C37 CONECT C37 3 O36 C38 O39 CONECT C38 4 C37 H381 H382 H383 CONECT O39 1 C37 CONECT C20 4 C17 C22 C21 H20 CONECT C21 3 O33 C20 H21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HO3 1 O32 CONECT HO4 1 O34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H20 1 C20 CONECT H21 1 C21 END HET GR3 85 HETNAM GR3 3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-16-HY HETNAM 2 GR3 DROXY-4,10,13,14-TETRAMETHYL-2,3,4,5,6,9,10,11,12,13,14 HETNAM 3 GR3 ,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4 HETNAM 4 GR3 -CARBOXYLIC ACID FORMUL GR3 C32 H46 O7 RESIDUE GR4 108 CONECT C1 4 C2 C10 H11 H12A CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 O36 H3 CONECT C4 4 C3 C5 C29 C30 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 O2 H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 C28 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O32 H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C22 4 C23 C20 H221 H222 CONECT C23 3 C22 C24 O35 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C14 O1 H281 H282 CONECT C29 3 C4 O31 O34 CONECT C30 4 C4 H301 H302 H303 CONECT O31 1 C29 CONECT O32 2 C16 HO3 CONECT O33 1 C21 CONECT O34 2 C29 C32 CONECT O35 1 C23 CONECT O36 2 C3 C37 CONECT C37 3 O36 C38 O39 CONECT C38 4 C37 H381 H382 H383 CONECT O39 1 C37 CONECT O1 2 C28 HO1 CONECT O2 2 C12 HO2 CONECT O3 2 C32 C36 CONECT C32 4 O34 O3 C33 H32 CONECT C33 4 C32 C34 O6 H33 CONECT C34 4 C33 C35 O5 H34 CONECT C35 4 C34 C36 O4 H35 CONECT C36 4 O3 C35 C31 H36 CONECT O4 2 C35 HO4 CONECT O5 2 C34 HO5 CONECT O6 2 C33 HO6 CONECT C31 4 C36 O7 H311 H312 CONECT O7 2 C31 HO7 CONECT C20 4 C17 C22 C21 H20 CONECT C21 3 O33 C20 H21 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HO3 1 O32 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO7 1 O7 CONECT H20 1 C20 CONECT H21 1 C21 END HET GR4 108 HETNAM GR4 R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-12,1 HETNAM 2 GR4 6-DIHYDROXY-14-HYDROXYMETHYL-4,10,13-TRIMETHYL-2,3,4,5, HETNAM 3 GR4 6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENT HETNAM 4 GR4 A[A]PHENANTHRENE-4-CARBOXYLIC ACID IDOPYRANOSYL ESTER FORMUL GR4 C38 H56 O14 RESIDUE GR6 86 CONECT C1 3 C2 C6 O38 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O40 CONECT C4 3 C3 C5 S7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S7 4 C4 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 C15 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C44 H14 H14A CONECT C15 4 N10 C16 H15 H15A CONECT C16 4 C15 O17 C18 H16 CONECT O17 2 C16 HO17 CONECT C18 4 C16 N19 C31 H18 CONECT N19 3 C18 C20 HN19 CONECT C20 3 N19 O21 O22 CONECT O21 1 C20 CONECT O22 2 C20 C23 CONECT C23 4 O22 C24 C30 H23 CONECT C24 4 C23 O25 H24 H24A CONECT O25 2 C24 C26 CONECT C26 4 O25 O27 C30 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C23 C26 C29 H30 CONECT C31 4 C18 C37 H31 H31A CONECT C32 3 C33 C37 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C31 C32 C36 CONECT O38 2 C1 C39 CONECT C39 4 O38 H39 H39A H39B CONECT O40 2 C3 C41 CONECT C41 4 O40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 C44 H43 CONECT C44 3 C14 C43 H44 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 END HET GR6 86 HETNAM GR6 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1- HETNAM 2 GR6 benzyl-2-hydroxy-3-[(7E)-13-methoxy-1,1-dioxido-3,4,5,6 HETNAM 3 GR6 ,9,10-hexahydro-2H-11,1,2-benzoxathiazacyclotridecin-2- HETNAM 4 GR6 yl]propyl}carbamate FORMUL GR6 C32 H42 N2 O9 S1 RESIDUE GR9 55 CONECT C1 4 N2 C6 H11C H12C CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H31C H32C H33C CONECT C4 4 N2 C5 H41C H42C CONECT C5 4 C4 N6 H51C H52C CONECT N6 3 C5 S7 C6 CONECT S7 4 N6 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C13 C17 N21 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 N31 CONECT C20 3 C19 N21 C22 CONECT N21 2 C16 C20 CONECT C22 3 C20 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 N29 H28 CONECT N29 2 C28 C30 CONECT C30 3 C25 N29 H30 CONECT N31 3 C19 H311 H312 CONECT C6 4 C1 N6 H61C H62C CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H24 1 N24 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H28 1 C28 END HET GR9 55 HETNAM GR9 3-AMINO-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}- HETNAM 2 GR9 N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE FORMUL GR9 C21 H23 N7 O3 S1 RESIDUE GRA 98 CONECT O9A 2 P3X HO9A CONECT P3X 4 O9A O7A O8A O3X CONECT O7A 2 P3X HO7A CONECT O8A 1 P3X CONECT O3X 2 P3X C3X CONECT C3X 4 O3X C2X C4X H3X CONECT C2X 4 C3X O2X C1X H2X CONECT O2X 2 C2X HO2X CONECT C4X 4 C3X O4X C5X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 C2X O4X N9A H1X CONECT N9A 3 C1X C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 C4A N7A C6A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN6A HN6B CONECT N1A 2 C2A C6A CONECT C5X 4 C4X O5X H5X H5XA CONECT O5X 2 C5X P1A CONECT P1A 4 O5X O1A O2A O3A CONECT O1A 2 P1A HO1A CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A HO4A CONECT O5A 1 P2A CONECT O6A 2 P2A C13 CONECT C13 4 O6A C12 H13 H13A CONECT C12 4 C13 C15 C16 C14 CONECT C15 4 C12 H15 H15A H15B CONECT C16 4 C12 H16 H16A H16B CONECT C14 4 C12 O1 C1 H14 CONECT O1 2 C14 HO1 CONECT C1 3 C14 O2 N1 CONECT O2 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C3 H2 H2B CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 H5 H5A CONECT C6 4 C5 S1 H6 H6A CONECT S1 2 C6 C7 CONECT C7 3 S1 O4 C8 CONECT O4 1 C7 CONECT C8 4 C7 C9 H8 H8B CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 O5 O6 CONECT O5 1 C11 CONECT O6 2 C11 HO6 CONECT HO9A 1 O9A CONECT HO7A 1 O7A CONECT H3X 1 C3X CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H4X 1 C4X CONECT H1X 1 C1X CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H5X 1 C5X CONECT H5XA 1 C5X CONECT HO1A 1 O1A CONECT HO4A 1 O4A CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H14 1 C14 CONECT HO1 1 O1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO6 1 O6 END HET GRA 98 HETNAM GRA glutaryl-coenzyme A FORMUL GRA C26 H42 N7 O19 P3 S1 RESIDUE GRB 38 CONECT P 4 O5' OP1 OP2 OP3 CONECT BR 1 C8 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 BR N7 N9 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 END HET GRB 38 HETNAM GRB 8-bromoguanosine 5'-(dihydrogen phosphate) FORMUL GRB C10 H13 Br1 N5 O8 P1 RESIDUE GRC 49 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2 H3 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H4 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N9 C2' O4' H5 CONECT O1A 2 PA H6 CONECT O1B 1 PB CONECT O1G 2 PG H7 CONECT C2' 4 C1' C3' H8 H9 CONECT O2A 1 PA CONECT O2B 2 PB H10 CONECT O2G 2 PG H11 CONECT C3' 4 C2' O3' C4' H12 CONECT O3' 2 C3' H13 CONECT O3A 2 PA PB CONECT C3B 4 PB PG CL1 H14 CONECT CL1 1 C3B CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H15 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H16 H17 CONECT O5' 2 PA C5' CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H4 1 C8 CONECT H5 1 C1' CONECT H6 1 O1A CONECT H7 1 O1G CONECT H8 1 C2' CONECT H9 1 C2' CONECT H10 1 O2B CONECT H11 1 O2G CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C3B CONECT H15 1 C4' CONECT H16 1 C5' CONECT H17 1 C5' END HET GRC 49 HETNAM GRC 5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)p HETNAM 2 GRC hosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine FORMUL GRC C11 H17 Cl1 N5 O12 P3 RESIDUE GRD 78 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N7 N9 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAN 3 CAL CAQ HAN CONECT CAL 3 CAN CAM HAL CONECT CAU 4 CAT N1C HAU HAUA CONECT CBM 3 CAQ CAW CAP CONECT CAQ 3 CAN CBM HAQ CONECT CAA 4 CAS HAA HAAA HAAB CONECT OAH 1 CBJ CONECT OAG 1 CBI CONECT CAS 4 CAA CBS HAS HASA CONECT CAT 4 CAU CAV HAT HATA CONECT N7 2 C5 C8 CONECT N9 3 C4 C8 CAV CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN6 HN6A CONECT OAI 1 CBK CONECT CBK 3 OAI N1C CBU CONECT N1C 3 CAU CBK HN1C CONECT CAV 4 CAT N9 HAV HAVA CONECT CBU 4 CBK OAJ CBS HBU CONECT OAJ 2 CBU HOAJ CONECT CBS 4 CAS CBU N1E HBS CONECT N1E 3 CBS CBJ HN1E CONECT CBJ 3 OAH N1E CBR CONECT CBR 4 CBJ CAY N1D HBR CONECT CAY 4 CBR CBP HAY HAYA CONECT CBP 4 CAY CAB CAC HBP CONECT CAB 4 CBP HAB HABA HABB CONECT CAC 4 CBP HAC HACA HACB CONECT N1D 3 CBR CBI HN1D CONECT CBI 3 OAG N1D OBF CONECT OBF 2 CBI CAW CONECT CAW 4 CBM OBF HAW HAWA CONECT CAP 3 CBM CAM HAP CONECT CAM 3 CAL CAP HAM CONECT H8 1 C8 CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAQ 1 CAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN1C 1 N1C CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HBU 1 CBU CONECT HOAJ 1 OAJ CONECT HBS 1 CBS CONECT HN1E 1 N1E CONECT HBR 1 CBR CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HBP 1 CBP CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HN1D 1 N1D CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAP 1 CAP CONECT HAM 1 CAM END HET GRD 78 HETNAM GRD benzyl (S)-1-((2S,3S)-1-(3-(6-amino-9H-purin-9-yl)propy HETNAM 2 GRD lamino)-2-hydroxy-1-oxopentan-3-ylamino)-4-methyl-1-oxo HETNAM 3 GRD pentan-2-ylcarbamate FORMUL GRD C27 H38 N8 O5 RESIDUE GRE 17 CONECT C1A 3 O1A O2A C1 CONECT O1A 1 C1A CONECT O2A 2 C1A HO2A CONECT C1 3 C1A C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O6 CONECT O2 2 C2 HO2 CONECT O6 2 C6 HO6 CONECT HO2A 1 O2A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT HO6 1 O6 END HET GRE 17 HETNAM GRE 2,6-DIHYDROXYBENZOIC ACID FORMUL GRE C7 H6 O4 RESIDUE GRF 26 CONECT C1 4 O6 C2 C5 H1 CONECT O6 2 C1 HO6 CONECT C2 4 C1 O8 C3 H2 CONECT O8 2 C2 HO8 CONECT C3 4 C2 O4 N19 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C10 H5 CONECT C10 4 C5 O12 H101 H102 CONECT O12 2 C10 P15 CONECT N19 3 C3 H191 H192 CONECT P15 4 O12 O16 O17 O18 CONECT O16 2 P15 H16 CONECT O17 1 P15 CONECT O18 2 P15 H18 CONECT H1 1 C1 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H16 1 O16 CONECT H18 1 O18 END HET GRF 26 HETNAM GRF 5-O-PHOSPHONO-BETA-D-RIBOFURANOSYLAMINE FORMUL GRF C5 H12 N1 O7 P1 RESIDUE GRG 65 CONECT C20 4 C18 H201 H202 H203 CONECT C19 4 C18 H191 H192 H193 CONECT C18 3 C20 C19 C17 CONECT C17 3 C18 C16 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C14 4 C13 H141 H142 H143 CONECT C13 3 C14 C15 C12 CONECT C15 4 C16 C13 H151 H152 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 HC91 HC92 CONECT C8 3 C9 C10 C7 CONECT C10 4 C8 H101 H102 H103 CONECT C7 3 C8 C6 HC7 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 C3 HC51 HC52 CONECT C3 3 C5 C4 C2 CONECT C4 4 C3 HC41 HC42 HC43 CONECT C2 3 C3 C1 HC2 CONECT C1 4 C2 O1 HC11 HC12 CONECT O1 2 C1 PA CONECT PA 4 O1 O1A O3A O2A CONECT O1A 2 PA H1AO CONECT O3A 2 PA PB CONECT O2A 1 PA CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1BO CONECT O2B 2 PB H2BO CONECT O3B 1 PB CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC7 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC2 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H1AO 1 O1A CONECT H1BO 1 O1B CONECT H2BO 1 O2B END HET GRG 65 HETNAM GRG GERANYLGERANYL DIPHOSPHATE FORMUL GRG C20 H36 O7 P2 RESIDUE GRI 31 CONECT CAA 4 OAM HAA HAAA HAAB CONECT OAB 1 CAN CONECT OAC 1 CAJ CONECT OAD 2 CAN HOAD CONECT CAE 3 CAF CAI HAE CONECT CAF 3 CAE CAQ HAF CONECT CAG 3 CAH CAO HAG CONECT CAH 3 CAG CAP HAH CONECT CAI 3 CAE CAR HAI CONECT CAJ 3 OAC CAO HAJ CONECT NAK 2 CAR CAS CONECT NAL 2 CAT CAU CONECT OAM 2 CAA CAP CONECT CAN 3 OAB OAD CAQ CONECT CAO 3 CAG CAJ CAS CONECT CAP 3 CAH OAM CAU CONECT CAQ 3 CAF CAN CAT CONECT CAR 3 CAI NAK CAT CONECT CAS 3 NAK CAO CAU CONECT CAT 3 NAL CAQ CAR CONECT CAU 3 NAL CAP CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET GRI 31 HETNAM GRI 6-formyl-9-methoxyphenazine-1-carboxylic acid FORMUL GRI C15 H10 N2 O4 RESIDUE GRL 79 CONECT C11 4 C12 C16 O13 H11 CONECT C12 4 C11 C15 H121 H122 CONECT O1 2 C14 C1 CONECT C14 4 O1 C2 H141 H142 CONECT C15 4 C12 C2 C1 H15 CONECT C16 4 C11 C1 H161 H162 CONECT C2 4 C14 C15 H21 H22A CONECT C1 4 O1 C15 C16 H1 CONECT O13 2 C11 C21 CONECT C21 3 O13 O21 N21 CONECT C22 4 C23 N21 C31 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O21 1 C21 CONECT N21 3 C21 C22 HN21 CONECT C31 4 C22 C32 O31 H31 CONECT C32 4 C31 N31 H321 H322 CONECT C33 4 C34 N31 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT O31 2 C31 HO31 CONECT O32 1 S31 CONECT O33 1 S31 CONECT N31 3 C32 C33 S31 CONECT S31 4 O32 O33 N31 C41 CONECT C41 3 S31 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C3 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT C3 4 C44 O2 H31A H32 CONECT O2 2 C3 HO2 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H1 1 C1 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN21 1 N21 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HO31 1 O31 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 END HET GRL 79 HETNAM GRL (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3 HETNAM 2 GRL S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFO HETNAM 3 GRL NAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE FORMUL GRL C29 H40 N2 O7 S1 RESIDUE GRM 59 CONECT C1 4 C2 C3 N4 H1 CONECT C2 4 C1 H2 H2A H2B CONECT C3 3 C1 C23 C27 CONECT N4 3 C1 C5 C9 CONECT C5 4 N4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 C10 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 N4 C8 H9 H9A CONECT C10 3 C7 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O20 CONECT C17 3 C16 C18 O22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O20 2 C16 C21 CONECT C21 4 O20 O22 H21 H21A CONECT O22 2 C17 C21 CONECT C23 3 C3 C24 C28 CONECT C24 3 C23 C25 C31 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C3 C26 H27 CONECT C28 3 C23 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C24 C30 H31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET GRM 59 HETNAM GRM N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R)-1-naphthalen-1-y HETNAM 2 GRM lethyl]piperidine-4-carboxamide FORMUL GRM C26 H28 N2 O3 RESIDUE GRN 23 CONECT O 1 C CONECT C 3 O CA O1 CONECT CA 4 C C1 N CB CONECT C1 4 CA H1 H2 H3 CONECT N 3 CA H4 H5 CONECT CB 3 CA CG2 CG1 CONECT CG2 3 CB CD2 H7 CONECT CD2 3 CG2 CE H8 CONECT CE 3 CD2 CD1 H9 CONECT CD1 3 CE CG1 H10 CONECT CG1 3 CB CD1 H11 CONECT O1 2 C H12 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N CONECT H5 1 N CONECT H7 1 CG2 CONECT H8 1 CD2 CONECT H9 1 CE CONECT H10 1 CD1 CONECT H11 1 CG1 CONECT H12 1 O1 END HET GRN 23 HETNAM GRN 2-phenyl-L-alanine FORMUL GRN C9 H11 N1 O2 RESIDUE GRO 21 CONECT O2 2 C1 HO2 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 C1' HC2 CONECT C3 4 C2 HC31 HC32 HC33 CONECT C1' 3 C2 C6' C2' CONECT C6' 3 C1' C5' HC6' CONECT C5' 3 C6' C4' HC5' CONECT C4' 3 C5' C3' HC4' CONECT C3' 3 C4' C2' HC3' CONECT C2' 3 C1' C3' HC2' CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT HC6' 1 C6' CONECT HC5' 1 C5' CONECT HC4' 1 C4' CONECT HC3' 1 C3' CONECT HC2' 1 C2' END HET GRO 21 HETNAM GRO R-2-PHENYL-PROPRIONIC ACID FORMUL GRO C9 H10 O2 RESIDUE GRP 86 CONECT N4A 2 C4G C17 CONECT C4G 4 N4A C5G C3G H4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G H6G H6GA H6GB CONECT O5G 2 C5G C1G CONECT C3G 4 C4G C2G H3G H3GA CONECT C2G 4 C3G O2G C1G H2G CONECT O2G 2 C2G HO2G CONECT C1G 4 O5G C2G O1G H1G CONECT O1G 2 C1G P2 CONECT P2 4 O1G O3P O4P OPP CONECT O3P 1 P2 CONECT O4P 2 P2 HO4P CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5* CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* H5* H5*A CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* HO3* CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* HO2* CONECT C1* 4 O4* C2* N9 H1* CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C4 3 N9 C5 N3 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 3 C6 C2 HN1 CONECT N2 3 C2 HN2 HN2A CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G 1 C6G CONECT H6GA 1 C6G CONECT H6GB 1 C6G CONECT H3G 1 C3G CONECT H3GA 1 C3G CONECT H2G 1 C2G CONECT HO2G 1 O2G CONECT H1G 1 C1G CONECT HO4P 1 O4P CONECT HO1P 1 O1P CONECT H5* 1 C5* CONECT H5*A 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT HO3* 1 O3* CONECT H2* 1 C2* CONECT HO2* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT C17 3 N4A C18 H25 CONECT C18 3 C17 C20 C21 CONECT N71 2 C19 C22 CONECT C19 3 N71 C20 C23 CONECT C20 3 C18 C19 O14 CONECT C21 3 C18 C22 C24 CONECT C22 3 N71 C21 H26 CONECT O14 2 C20 H27 CONECT C23 4 C19 H28 H29 H30 CONECT C24 4 C21 O15 H33 H34 CONECT H25 1 C17 CONECT H26 1 C22 CONECT H27 1 O14 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C23 CONECT O15 2 C24 P3 CONECT P3 4 O15 O16 O17 O18 CONECT O16 2 P3 H32 CONECT O17 2 P3 H31 CONECT H31 1 O17 CONECT H32 1 O16 CONECT O18 1 P3 CONECT H33 1 C24 CONECT H34 1 C24 END HET GRP 86 HETNAM GRP [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9 HETNAM 2 GRP -yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,5S HETNAM 3 GRP ,6R)-3-hydroxy-5-{[(1Z)-{3-hydroxy-2-methyl-5-[(phospho HETNAM 4 GRP nooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methylte HETNAM 5 GRP trahydro-2H-pyran-2-yl dihydrogen diphosphate FORMUL GRP C24 H34 N7 O18 P3 RESIDUE GRR 38 CONECT CAA 4 CAM HAA HAAA HAAB CONECT CAM 4 CAA CAQ HAM HAMA CONECT CAQ 3 CAM CAJ CAI CONECT CAJ 3 CAQ CAL HAJ CONECT CAL 3 CAJ CAS HAL CONECT CAI 3 CAQ CAK HAI CONECT CAK 3 CAI CAS HAK CONECT CAS 3 CAL CAK OAO CONECT OAO 2 CAS CAT CONECT CAT 4 OAO CAP CAN HAT CONECT CAP 3 CAT OAC OAB CONECT OAC 2 CAP HOAC CONECT OAB 1 CAP CONECT CAN 4 CAT CAR HAN HANA CONECT CAR 3 CAN CAG CAH CONECT CAG 3 CAR CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAR CAF HAH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAT 1 CAT CONECT HOAC 1 OAC CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH END HET GRR 38 HETNAM GRR (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid FORMUL GRR C17 H18 O3 RESIDUE GRX 31 CONECT O1P 1 P CONECT P 4 O1P O2P O3P C7 CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT C7 4 P F1 C1 H7 CONECT F1 1 C7 CONECT C1 4 C7 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HC CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT HC 1 O2 CONECT H6 1 O6 END HET GRX 31 HETNAM GRX (S)-1-beta-phosphonofluoromethylene-1-deoxy-D-glucopyra HETNAM 2 GRX nose FORMUL GRX C7 H14 F1 O8 P1 RESIDUE GS 37 CONECT P 4 OP1 S2P OP3 O5' CONECT OP1 1 P CONECT S2P 2 P HSP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HSP2 1 S2P CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GS 37 HETNAM GS GUANOSINE-5'-THIO-MONOPHOSPHATE FORMUL GS C10 H14 N5 O6 P1 S1 RESIDUE GS1 24 CONECT C1 4 S1 C2 O5 H1 CONECT S1 2 C1 HS1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HS1 1 S1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET GS1 24 HETNAM GS1 1-THIO-BETA-D-GLUCOPYRANOSE FORMUL GS1 C6 H12 O5 S1 RESIDUE GS2 66 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 O1 C3 CONECT O1 1 C2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 F1 C5 CONECT F1 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 N2 CONECT N2 3 C8 C9 HN2 CONECT C9 3 N2 N3 C27 CONECT N3 2 C9 C10 CONECT C10 3 N3 N4 N7 CONECT N4 3 C10 C11 HN4 CONECT C11 3 N4 C12 C18 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N5 C16 CONECT N5 3 C13 C14 C20 CONECT C14 3 N5 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C11 C17 O2 CONECT O2 2 C18 C19 CONECT C19 4 O2 H19 H19A H19B CONECT C20 3 N5 O3 C21 CONECT O3 1 C20 CONECT C21 4 C20 N6 H21 H21A CONECT N6 3 C21 C22 C23 CONECT C22 4 N6 H22 H22A H22B CONECT C23 4 N6 H23 H23A H23B CONECT N7 2 C10 C24 CONECT C24 3 N7 N8 C27 CONECT N8 3 C24 C25 HN8 CONECT C25 3 N8 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C9 C24 C26 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN8 1 N8 CONECT H25 1 C25 CONECT H26 1 C26 END HET GS2 66 HETNAM GS2 2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl] HETNAM 2 GS2 amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro- HETNAM 3 GS2 N-methylbenzamide FORMUL GS2 C27 H27 F1 N8 O3 RESIDUE GS3 69 CONECT C1 4 O1 H1 H1A H1B CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N1 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 N2 N6 CONECT N2 2 C8 C9 CONECT C9 3 N2 N3 C17 CONECT N3 3 C9 C10 HN3 CONECT C10 3 N3 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 F1 C15 CONECT F1 1 C14 CONECT C15 3 C10 C14 C16 CONECT C16 3 C15 O2 N4 CONECT O2 1 C16 CONECT N4 3 C16 HN4 HN4A CONECT C17 3 C9 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N5 H19 CONECT N5 3 C19 C20 HN5 CONECT C20 3 C17 N5 N6 CONECT N6 2 C8 C20 CONECT N7 3 C4 C21 C24 CONECT C21 4 N7 C22 H21 H21A CONECT C22 4 C21 N8 H22 H22A CONECT N8 3 C22 C23 C25 CONECT C23 4 N8 C24 H23 H23A CONECT C24 4 N7 C23 H24 H24A CONECT C25 4 N8 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN5 1 N5 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET GS3 69 HETNAM GS3 2-fluoro-6-{[2-({2-methoxy-4-[4-(1-methylethyl)piperazi HETNAM 2 GS3 n-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]am HETNAM 3 GS3 ino}benzamide FORMUL GS3 C27 H31 F1 N8 O2 RESIDUE GS4 24 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 S4 C5 H4 CONECT S4 2 C4 HS4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HS4 1 S4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET GS4 24 HETNAM GS4 4-THIO-BETA-D-GLUCOPYRANOSE FORMUL GS4 C6 H12 O5 S1 RESIDUE GS5 52 CONECT CL 1 C13 CONECT C13 3 CL C14 C10 CONECT C14 3 C13 C11 H14 CONECT C11 3 C14 C6 H11 CONECT C6 3 C11 C5 S3 CONECT C5 3 C6 C10 C2 CONECT C10 3 C13 C5 H10 CONECT C2 3 C5 C1 H2 CONECT C1 3 C2 S4 S3 CONECT S4 4 C1 O8 O9 N7 CONECT O8 1 S4 CONECT O9 1 S4 CONECT N7 3 S4 C12 H7 CONECT C12 4 N7 C15 C16 H12 CONECT C15 3 C12 O19 N18 CONECT O19 1 C15 CONECT C16 4 C12 C20 H161 H162 CONECT C20 4 C16 N18 H201 H202 CONECT N18 3 C15 C20 C21 CONECT C21 4 N18 C23 C22 H21 CONECT C23 4 C21 H231 H232 H233 CONECT C22 3 C21 O25 N24 CONECT O25 1 C22 CONECT N24 3 C22 C26 C27 CONECT C26 4 N24 C28 H261 H262 CONECT C28 4 C26 O30 H281 H282 CONECT O30 2 C28 C29 CONECT C29 4 O30 C27 H291 H292 CONECT C27 4 N24 C29 H271 H272 CONECT S3 2 C6 C1 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H7 1 N7 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET GS5 52 HETNAM GS5 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OX HETNAM 2 GS5 OETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFON HETNAM 3 GS5 AMIDE FORMUL GS5 C19 H22 Cl1 N3 O5 S2 RESIDUE GS6 52 CONECT CL 1 C1 CONECT C1 3 CL C2 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C9 3 C4 C10 H9 CONECT C10 3 C1 C9 H10 CONECT C6 3 C5 S1 S2 CONECT S1 4 C6 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT S2 2 C3 C6 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 END HET GS6 52 HETNAM GS6 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OX HETNAM 2 GS6 OETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFON HETNAM 3 GS6 AMIDE FORMUL GS6 C19 H22 Cl1 N3 O5 S2 RESIDUE GS7 55 CONECT C11 3 N2 C19 N3 CONECT N2 2 C11 C10 CONECT C19 3 C11 C22 C20 CONECT C22 3 C19 N5 N6 CONECT N5 3 C22 C21 HN5 CONECT C21 3 N5 C20 H21 CONECT C20 3 C19 C21 H20 CONECT N6 2 C22 C10 CONECT C10 3 N2 N6 N1 CONECT N1 3 C10 C9 HN1 CONECT C9 3 N1 C2 C8 CONECT C2 3 C9 O1 C3 CONECT O1 2 C2 C1 CONECT C1 4 O1 H1 H1A H1B CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C4 H7 CONECT C4 3 C7 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C5 4 C4 S H5 H5A CONECT S 4 C5 O2 O3 C6 CONECT O2 1 S CONECT O3 1 S CONECT C6 4 S H6 H6A H6B CONECT O4 1 C18 CONECT C18 3 O4 N4 C17 CONECT N4 3 C18 HN4 HN4A CONECT C17 3 C18 C16 C12 CONECT C16 3 C17 F C15 CONECT F 1 C16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C17 C13 N3 CONECT N3 3 C11 C12 HN3 CONECT HN5 1 N5 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN3 1 N3 END HET GS7 55 HETNAM GS7 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]ph HETNAM 2 GS7 enyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benza HETNAM 3 GS7 mide FORMUL GS7 C22 H21 F1 N6 O4 S1 RESIDUE GS8 38 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT C1 3 O11 O12 CA1 CONECT O11 2 C1 H11 CONECT O12 1 C1 CONECT N1 3 CA1 H11N H12N CONECT CA1 4 CB1 C1 N1 HA1 CONECT N2 3 CD1 CA2 H2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 O13 CONECT O13 2 SG2 H13 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O32 O31 CONECT O32 1 C3 CONECT O31 2 C3 H31 CONECT H31 1 O31 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H3 1 N3 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H2 1 N2 CONECT H13 1 O13 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA1 1 CA1 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H11 1 O11 END HET GS8 38 HETNAM GS8 S-Hydroxy-Glutathione FORMUL GS8 C10 H17 N3 O7 S1 RESIDUE GS9 40 CONECT C1 4 O5 S1 C2 H1 CONECT O5 2 C1 C5 CONECT S1 2 C1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HD CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 O5 C4 C6 H5 CONECT C80 3 C90 C7 H80 CONECT O6 2 C6 HC CONECT C6 4 C5 O6 H61C H62C CONECT C90 3 C80 C14 H90 CONECT C7 3 S1 C80 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C14 C10 CONECT C14 3 C90 C9 C13 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HA 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H80 1 C80 CONECT H90 1 C90 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HC 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HD 1 O3 CONECT H13 1 C13 END HET GS9 40 HETNAM GS9 NAPHTHALEN-2-YL 1-THIO-BETA-D-GALACTOPYRANOSIDE FORMUL GS9 C16 H18 O5 S1 RESIDUE GSA 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 S CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT S 4 O4 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HOS3 1 O3S END HET GSA 28 HETNAM GSA O4-SULFONYLGALACTOSE FORMUL GSA C6 H12 O9 S1 RESIDUE GSB 50 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C' CONECT C' 4 SG2 C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO1 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET GSB 50 HETNAM GSB S-BENZYL-GLUTATHIONE FORMUL GSB C17 H23 N3 O6 S1 RESIDUE GSC 17 CONECT N 3 CA H H2 CONECT CA 4 N C S HA CONECT C 3 CA O OXT CONECT O 1 C CONECT S 2 CA C1 CONECT C1 4 S C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HXT 1 OXT END HET GSC 17 HETNAM GSC 2-ETHYLTHIO GLYCINE FORMUL GSC C4 H9 N1 O2 S1 RESIDUE GSD 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT S4 2 C4 HS4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HS4 1 S4 CONECT HO6 1 O6 END HET GSD 24 HETNAM GSD 4-THIO-D-GLUCOSE FORMUL GSD C6 H12 O5 S1 RESIDUE GSE 30 CONECT C1 4 O11 C2 H11 H12A CONECT O11 2 C1 P CONECT O12 2 P C11 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 HO1 CONECT P 4 O11 O12 O14 O13 CONECT O14 2 P HO4 CONECT O13 1 P CONECT O21 2 C2 HO2 CONECT C11 4 O12 C12 H111 H112 CONECT C12 4 C11 N C13 H12 CONECT N 3 C12 HN1 HN2 CONECT C13 3 C12 O16 O15 CONECT O16 2 C13 HO6 CONECT O15 1 C13 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO1 1 O31 CONECT HO4 1 O14 CONECT HO2 1 O21 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HN1 1 N CONECT HN2 1 N CONECT HO6 1 O16 END HET GSE 30 HETNAM GSE L-ALPHA-GLYCEROPHOSPHORYLSERINE FORMUL GSE C6 H14 N1 O8 P1 RESIDUE GSF 39 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT C1 3 O11 O12 CA1 CONECT O11 2 C1 H11 CONECT O12 1 C1 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 CB1 C1 N1 HA1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 3 CB2 O1S O2S CONECT O1S 1 SG2 CONECT O2S 2 SG2 H2S CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H11 1 O11 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H2S 1 O2S CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H31 1 O31 END HET GSF 39 HETSYN GSF GLUTATHIONE SULFINATE HETNAM GSF L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE FORMUL GSF C10 H17 N3 O8 S1 RESIDUE GSG 55 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O1 O2 CONECT O1 1 C7 CONECT C8 4 C2 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT O2 2 C7 C10 CONECT C10 3 O2 C11 C18 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N2 C17 CONECT N2 3 C13 C14 C15 CONECT C14 4 N2 H141 H142 H143 CONECT C15 4 N2 C16 N3 H15 CONECT C16 4 C15 C17 C19 C20 CONECT C17 3 C13 C16 C18 CONECT C18 3 C10 C17 H18 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C16 C21 H201 H202 CONECT C21 4 C20 N3 H211 H212 CONECT N3 4 C15 C21 O3 C22 CONECT O3 1 N3 CONECT C22 4 N3 H221 H222 H223 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET GSG 55 HETSYN GSG GANSTIGMINE; (-)-(3AS,8AS,1S)-1,2,3,3A,8A-HEXAHYDRO-1,3 HETSYN 2 GSG A,8-TRIMETHYLPYRROLO[2,3-B]INDOL-5-OL-2'-ETHYLPHENYLCAR HETSYN 3 GSG BAMATE N-OXIDE HYDROCHLORIDE HETNAM GSG 1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,3A,8,8A-HEXAHYDROPYR HETNAM 2 GSG ROLO[2,3-B]INDOL-5-YL 2-ETHYLPHENYLCARBAMATE FORMUL GSG C22 H27 N3 O3 RESIDUE GSH 37 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB12 HB13 CONECT CG1 4 CB1 CD1 HG12 HG13 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB22 HB23 CONECT SG2 2 CB2 HSG CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HSG 1 SG2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 END HET GSH 37 HETNAM GSH GLUTATHIONE FORMUL GSH C10 H17 N3 O6 S1 RESIDUE GSI 59 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT S2 2 C1 C4 CONECT C4 3 C3 S2 C5 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 S1 H6C1 H6C2 CONECT S1 4 C6 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C50 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C50 3 C12 O3 N2 CONECT O3 1 C50 CONECT N2 3 C14 C50 C15 CONECT C15 3 N2 C21 C22 CONECT C21 3 C15 C24 H21 CONECT C24 3 C21 C27 H24 CONECT C27 3 C24 C26 N4 CONECT C26 3 C27 C22 H26 CONECT C22 3 C15 C26 F1 CONECT F1 1 C22 CONECT N4 3 C27 C9 C8 CONECT C9 3 N4 C7 H9 CONECT C7 3 C9 N3 H7 CONECT N3 2 C7 C8 CONECT C8 3 N4 N3 C10 CONECT C10 4 C8 N5 H101 H102 CONECT N5 3 C10 C11 C16 CONECT C11 4 N5 H111 H112 H113 CONECT C16 4 N5 H161 H162 H163 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET GSI 59 HETNAM GSI 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylami HETNAM 2 GSI no)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrro HETNAM 3 GSI lidin-3-yl]ethanesulfonamide FORMUL GSI C22 H25 Cl1 F1 N5 O3 S2 RESIDUE GSJ 67 CONECT C23 4 S2 H231 H232 H233 CONECT S2 4 C23 O5 O6 N4 CONECT O5 1 S2 CONECT O6 1 S2 CONECT N4 3 S2 C22 H4 CONECT C22 4 N4 C11 H221 H222 CONECT C11 4 C22 N3 H111 H112 CONECT N3 3 C11 C19 C18 CONECT C19 4 N3 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT C18 3 N3 O4 C16 CONECT O4 1 C18 CONECT C16 4 C18 C17 N2 H16 CONECT C17 4 C16 H171 H172 H173 CONECT N2 3 C16 C15 C14 CONECT C15 3 N2 O3 C12 CONECT O3 1 C15 CONECT C12 4 C15 C13 N1 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N2 C13 H141 H142 CONECT N1 3 C12 S1 H1 CONECT S1 4 N1 O2 O1 C6 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C6 3 S1 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C4 CONECT C10 3 C9 C1 H10 CONECT C4 3 C9 C5 C3 CONECT C5 3 C6 C4 H5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C10 C2 CL1 CONECT CL1 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H4 1 N4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H1 1 N1 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H2 1 C2 END HET GSJ 67 HETNAM GSJ 1-PYRROLIDINEACETAMIDE, 3-[[(6-CHLORO-2-NAPHTHALENYL)SU HETNAM 2 GSJ LFONYL]AMINO]-ALPHA-METHYL-N-(1-METHYLETHYL)-N-[2-[(MET HETNAM 3 GSJ HYLSULFONYL)AMINO]ETHYL]-2-OXO-, (ALPHAS,3S)- FORMUL GSJ C23 H31 Cl1 N4 O6 S2 RESIDUE GSK 55 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C9 3 C4 C10 C8 CONECT C10 3 C1 C9 H10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 S1 CONECT S1 4 C6 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 END HET GSK 55 HETNAM GSK 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-O HETNAM 2 GSK XO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMID HETNAM 3 GSK E FORMUL GSK C21 H24 Cl1 N3 O5 S1 RESIDUE GSL 121 CONECT C17 4 C16 H171 H172 H173 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31A H32A CONECT C2 4 C3 O C1 H2 CONECT O 2 C2 HO CONECT C1 4 C2 C N H1 CONECT C 4 C1 O1 H1A H2A CONECT O1 2 C C29 CONECT C29 4 O1 O3 C30 H29 CONECT O3 2 C29 C28 CONECT C28 4 O3 C34 C33 H28 CONECT C34 3 C28 O7 O6 CONECT O7 2 C34 HO7 CONECT O6 1 C34 CONECT C33 4 C28 O5 C32 H33 CONECT O5 2 C33 HO5 CONECT C32 4 C33 O4 C30 H32 CONECT O4 2 C32 HO4 CONECT C30 4 C29 C32 O31 H30 CONECT O31 2 C30 H31 CONECT N 3 C1 C18 HN CONECT C18 3 N O2 C19 CONECT O2 1 C18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C38 H271 H272 CONECT C38 4 C27 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 H351 H352 H353 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H2 1 C2 CONECT HO 1 O CONECT H1 1 C1 CONECT H1A 1 C CONECT H2A 1 C CONECT H29 1 C29 CONECT H28 1 C28 CONECT HO7 1 O7 CONECT H33 1 C33 CONECT HO5 1 O5 CONECT H32 1 C32 CONECT HO4 1 O4 CONECT H30 1 C30 CONECT H31 1 O31 CONECT HN 1 N CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET GSL 121 HETSYN GSL (2S,3R)-N-MYRISTOYL-1-O-(ALPHA-D-GALACTURONOSYL)-2-N-OC HETSYN 2 GSL TADECANE-3-OL HETNAM GSL (2S,3R)-3-HYDROXY-2-(TETRADECANOYLAMINO)OCTADECYL ALPHA HETNAM 2 GSL -D-GALACTOPYRANOSIDURONIC ACID FORMUL GSL C38 H73 N1 O9 RESIDUE GSM 40 CONECT O32 2 C3 H32 CONECT C3 3 O32 O31 CA3 CONECT O31 1 C3 CONECT CA3 4 C3 N3 HA31 HA32 CONECT N3 3 CA3 C2 HN3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 C2 CB2 N2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C4 CONECT C4 4 SG2 H41 H42 H43 CONECT N2 3 CA2 CD1 HN2 CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CD1 CB1 HG11 HG12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 4 CB1 N1 C1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT C1 3 CA1 O11 O12 CONECT O11 2 C1 H11 CONECT O12 1 C1 CONECT H32 1 O32 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN3 1 N3 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN2 1 N2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 O11 END HET GSM 40 HETSYN GSM S-METHYL-GLUTATHIONE HETNAM GSM L-GAMMA-GLUTAMYL-S-METHYLCYSTEINYLGLYCINE FORMUL GSM C11 H19 N3 O6 S1 RESIDUE GSN 36 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CAG HB1 HB2 CONECT CAG 4 CB CAH HAG1 HAG2 CONECT CAH 3 CAG OAI NAJ CONECT OAI 1 CAH CONECT NAJ 3 CAH CAK HAJ CONECT CAK 4 NAJ CAL CAO HAK CONECT CAL 4 CAK SAM HAL1 HAL2 CONECT SAM 2 CAL NAN CONECT NAN 2 SAM OAV CONECT OAV 1 NAN CONECT CAO 3 CAK OAP NAQ CONECT OAP 1 CAO CONECT NAQ 3 CAO CAR HAQ CONECT CAR 4 NAQ CAS HAR1 HAR2 CONECT CAS 3 CAR OAU OAT CONECT OAU 1 CAS CONECT OAT 1 CAS CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAJ 1 NAJ CONECT HAK 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAQ 1 NAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR END HET GSN 36 HETSYN GSN S-NITROSOGLUTATHIONE, S-NITROSO GAMMA-GLUTAMYLCYSTEINYL HETSYN 2 GSN GLYCINE HETNAM GSN 2-AMINO-5-[1-(CARBOXYLATOMETHYLCARBAMOYL)-2-NITROSOSULF HETNAM 2 GSN ANYL-ETHYL]AMINO-5-OXO-PENTANOATE FORMUL GSN C10 H14 N4 O7 S1 2- RESIDUE GSO 54 CONECT C 3 OT1 OT2 CA CONECT OT1 2 C HT1 CONECT OT2 1 C CONECT N 3 CA HN1 HN2 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CB2 4 SG2 CA2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE N2 CONECT OE 1 CD CONECT N2 3 CD CA2 H2 CONECT CA2 4 CB2 N2 C2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT OF2 2 C22 HF2 CONECT CD2 4 SG2 C22 HD21 HD22 CONECT CG2 3 CL1 CL2 HG2 CONECT CL1 3 CG2 CM1 HL1 CONECT CL2 3 CG2 CM2 HL2 CONECT CM1 3 CL1 CZ C22 CONECT CM2 3 CL2 CZ HM2 CONECT CZ 3 CM1 CM2 HZ CONECT C22 4 OF2 CD2 CM1 H22 CONECT HT1 1 OT1 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT H3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H32 1 O32 CONECT HF2 1 OF2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HG2 1 CG2 CONECT HL1 1 CL1 CONECT HL2 1 CL2 CONECT HM2 1 CM2 CONECT HZ 1 CZ CONECT H22 1 C22 END HET GSO 54 HETNAM GSO L-GAMMA-GLUTAMYL-S-[(2S)-2-HYDROXY-2-PHENYLETHYL]-L-CYS HETNAM 2 GSO TEINYLGLYCINE FORMUL GSO C18 H25 N3 O7 S1 RESIDUE GSP 48 CONECT PG 4 O3B S1G O2G O3G CONECT O3B 2 PG PB CONECT S1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GSP 48 HETNAM GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE FORMUL GSP C10 H16 N5 O13 P3 S1 RESIDUE GSQ 53 CONECT CL 1 C13 CONECT C13 3 CL C14 C10 CONECT C14 3 C13 C11 H14 CONECT C11 3 C14 C6 H11 CONECT C6 3 C11 N1 C5 CONECT N1 3 C6 C1 H1 CONECT C5 3 C6 C10 C2 CONECT C10 3 C13 C5 H10 CONECT C2 3 C5 C1 H2 CONECT C1 3 N1 C2 S4 CONECT S4 4 C1 O8 O9 N7 CONECT O8 1 S4 CONECT O9 1 S4 CONECT N7 3 S4 C12 H7 CONECT C12 4 N7 C15 C16 H12 CONECT C15 3 C12 O19 N18 CONECT O19 1 C15 CONECT C16 4 C12 C20 H161 H162 CONECT C20 4 C16 N18 H201 H202 CONECT N18 3 C15 C20 C21 CONECT C21 4 N18 C23 C22 H21 CONECT C23 4 C21 H231 H232 H233 CONECT C22 3 C21 O25 N24 CONECT O25 1 C22 CONECT N24 3 C22 C26 C27 CONECT C26 4 N24 C28 H261 H262 CONECT C28 4 C26 O30 H281 H282 CONECT O30 2 C28 C29 CONECT C29 4 O30 C27 H291 H292 CONECT C27 4 N24 C29 H271 H272 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H7 1 N7 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET GSQ 53 HETNAM GSQ 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-5- HETNAM 2 GSQ CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-SULF HETNAM 3 GSQ ONAMIDE FORMUL GSQ C19 H23 Cl1 N4 O5 S1 RESIDUE GSR 54 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CA H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA 4 N2 CB CJ HA CONECT CB 4 CA OB HB1 HB2 CONECT OB 2 CB HB CONECT CJ 3 CA CO CO' CONECT CO 3 CJ CM HO CONECT CO' 3 CJ CM' HO' CONECT CM 3 CO CP HM CONECT CM' 3 CO' CP HM' CONECT CP 3 CM CM' HP CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB 1 OB CONECT HO 1 CO CONECT HO' 1 CO' CONECT HM 1 CM CONECT HM' 1 CM' CONECT HP 1 CP END HET GSR 54 HETNAM GSR 2'-DEOXY-N2-(R)STYRENE OXIDE GUANOSINE MONOPHOSPHATE FORMUL GSR C18 H22 N5 O8 P1 RESIDUE GSS 54 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CA H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA 4 N2 CB CJ HA CONECT CB 4 CA OB HB1 HB2 CONECT OB 2 CB HB CONECT CJ 3 CA CO CO' CONECT CO 3 CJ CM HO CONECT CO' 3 CJ CM' HO' CONECT CM 3 CO CP HM CONECT CM' 3 CO' CP HM' CONECT CP 3 CM CM' HP CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB 1 OB CONECT HO 1 CO CONECT HO' 1 CO' CONECT HM 1 CM CONECT HM' 1 CM' CONECT HP 1 CP END HET GSS 54 HETNAM GSS 2'-DEOXY-N2-(S)STYRENE OXIDE GUANOSINE MONOPHOSPHATE FORMUL GSS C18 H22 N5 O8 P1 RESIDUE GST 39 CONECT PA 4 O1A O2A O3A O1B CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA H3A CONECT O1B 2 PA PB CONECT PB 4 O1B O2B O3B S1 CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT S1 2 PB C1 CONECT C1 4 S1 C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C10 C4 CONECT C10 4 C3 H101 H102 H103 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C9 C8 CONECT C9 4 C7 H91 H92 H93 CONECT C8 4 C7 H81 H82 H83 CONECT H1A 1 O1A CONECT H3A 1 O3A CONECT H3B 1 O3B CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET GST 39 HETSYN GST S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGEN THIODI HETSYN 2 GST PHOSPHATE HETNAM GST GERANYL S-THIOLODIPHOSPHATE FORMUL GST C10 H20 O6 P2 S1 RESIDUE GSU 53 CONECT C2 3 N3 N1 HC2 CONECT S 4 N10 O1S O2S O5' CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 CA O N10 CONECT O 1 C CONECT N10 3 S C H10 CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HC2 1 C2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 OE1 CONECT H10 1 N10 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET GSU 53 HETNAM GSU O5'-(L-GLUTAMYL-SULFAMOYL)-ADENOSINE FORMUL GSU C15 H21 N7 O9 S1 RESIDUE GSV 57 CONECT C35 4 S32 H351 H352 H353 CONECT S32 4 C35 O37 O36 C29 CONECT O37 1 S32 CONECT O36 1 S32 CONECT C29 3 S32 C31 C28 CONECT C31 3 C29 C34 H31 CONECT C34 3 C31 C33 H34 CONECT C33 3 C34 C30 H33 CONECT C30 3 C33 C28 H30 CONECT C28 3 C29 C30 C27 CONECT C27 3 C28 C26 C24 CONECT C26 3 C27 C22 H26 CONECT C22 3 C26 F C15 CONECT F 1 C22 CONECT C24 3 C27 C21 H24 CONECT C21 3 C24 C15 H21 CONECT C15 3 C22 C21 N2 CONECT N2 3 C15 C50 C14 CONECT C50 3 N2 O3 C12 CONECT O3 1 C50 CONECT C14 4 N2 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C50 C13 N1 H12 CONECT N1 3 C12 S1 H1 CONECT S1 4 N1 O2 O1 C6 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C6 4 S1 C5 H6C1 H6C2 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 3 C5 S2 C3 CONECT S2 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 S2 C2 CL CONECT CL 1 C1 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H1 1 N1 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 END HET GSV 57 HETNAM GSV 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methy HETNAM 2 GSV lsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesul HETNAM 3 GSV fonamide FORMUL GSV C23 H22 Cl1 F1 N2 O5 S3 RESIDUE GSW 37 CONECT O12 1 C1 CONECT C1 3 O12 O11 CA1 CONECT O11 2 C1 H11 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 H1N1 H1N2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 H2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HS1 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT H11 1 O11 CONECT HA1 1 CA1 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H31 1 O31 CONECT HS1 1 SG2 END HET GSW 37 HETNAM GSW D-GAMMA-GLUTAMYL-L-CYSTEINYLGLYCINE FORMUL GSW C10 H17 N3 O6 S1 RESIDUE GSX 53 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 S6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 S6 CONECT C9 3 C4 C8 S3 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 S1 S3 CONECT S1 4 C6 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 C12 H1 CONECT C12 4 N1 C13 C15 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT C15 3 C12 O3 N2 CONECT O3 1 C15 CONECT N2 3 C14 C15 C16 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 O4 N3 CONECT O4 1 C18 CONECT N3 3 C18 C19 C23 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 O5 H201 H202 CONECT O5 2 C20 C22 CONECT C22 4 O5 C23 H221 H222 CONECT C23 4 N3 C22 H231 H232 CONECT S3 2 C9 C6 CONECT S6 2 C1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 END HET GSX 53 HETNAM GSX 5'-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-O HETNAM 2 GSX XOETHYL]-2-OXOPYRROLIDIN-3-YL}-2,2'-BITHIOPHENE-5-SULFO HETNAM 3 GSX NAMIDE FORMUL GSX C19 H22 Cl1 N3 O5 S3 RESIDUE GSY 24 CONECT O15 2 C14 H15 CONECT C14 4 O15 C13 H141 H142 CONECT C13 4 C14 N7 H131 H132 CONECT N7 3 C13 C5 C8 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O11 N1 CONECT O11 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21N H22N CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 2 C4 C8 CONECT C8 3 N7 N9 S10 CONECT S10 2 C8 H10 CONECT H15 1 O15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H1 1 N1 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H10 1 S10 END HET GSY 24 HETNAM GSY 7-(2-HYDROXYETHYL)-8-MERCAPTOGUANINE FORMUL GSY C7 H9 N5 O2 S1 RESIDUE GSZ 55 CONECT CAZ 4 CAN HAZ1 HAZ2 HAZ3 CONECT CAN 4 CAZ CBA CAL HAN CONECT CBA 4 CAN HBA1 HBA2 HBA3 CONECT CAL 3 CAN OAM NAK CONECT OAM 1 CAL CONECT NAK 3 CAL CAC HAK CONECT CAC 4 NAK CAB CAD HAC CONECT CAB 4 CAC OAG CAA HAB CONECT OAG 2 CAB HAG CONECT CAA 4 CAB OAH CAF HAA CONECT OAH 2 CAA HAH CONECT CAF 4 CAA CAI NAE HAF CONECT CAI 4 CAF OAJ HAI1 HAI2 CONECT OAJ 2 CAI HAJ CONECT NAE 3 CAF CAQ CAD CONECT CAQ 3 NAE CAP HAQ CONECT CAD 3 CAC NAE NAO CONECT NAO 3 CAD CAP HAO CONECT CAP 3 CAQ NAO CAR CONECT CAR 4 CAP CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 3 CAS CAU CAY CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAT CAX HAY CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAN 1 CAN CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAK 1 NAK CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG 1 OAG CONECT HAA 1 CAA CONECT HAH 1 OAH CONECT HAF 1 CAF CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ 1 OAJ CONECT HAQ 1 CAQ CONECT HAO 1 NAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAU 1 CAU CONECT HAY 1 CAY CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET GSZ 55 HETNAM GSZ N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-P HETNAM 2 GSZ HENYLETHYL)-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDIN HETNAM 3 GSZ -8-YL]-2-METHYLPROPANAMIDE FORMUL GSZ C20 H28 N3 O4 1+ RESIDUE GT0 26 CONECT C8 3 N1 C2 H1 CONECT N1 2 C8 C7 CONECT C7 3 N1 C4 C9 CONECT C4 3 C7 C6 O1 CONECT C6 3 C4 C2 C1 CONECT C2 3 C8 C6 C5 CONECT C1 4 C6 O3 H2 H3 CONECT O3 2 C1 C3 CONECT C3 4 O3 H4 H5 H6 CONECT C5 4 C2 O2 H7 H8 CONECT O2 2 C5 H9 CONECT C9 4 C7 H10 H11 H12 CONECT O1 2 C4 H13 CONECT H1 1 C8 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 O2 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 O1 END HET GT0 26 HETSYN GT0 ginkgotoxin HETNAM GT0 5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-o HETNAM 2 GT0 l FORMUL GT0 C9 H13 N1 O3 RESIDUE GT1 31 CONECT O1 2 C4 H1 CONECT C4 3 O1 C6 C7 CONECT C6 3 C4 C1 C2 CONECT C1 4 C6 O3 H2 H3 CONECT O3 2 C1 C3 CONECT C3 4 O3 H4 H5 H6 CONECT C2 3 C6 C5 C8 CONECT C5 4 C2 O2 H7 H8 CONECT O2 2 C5 P1 CONECT C8 3 C2 N1 H9 CONECT N1 2 C8 C7 CONECT C7 3 C4 N1 C9 CONECT C9 4 C7 H10 H11 H12 CONECT P1 4 O2 O4 O5 O6 CONECT O4 1 P1 CONECT O5 2 P1 H13 CONECT O6 2 P1 H14 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 O5 CONECT H14 1 O6 END HET GT1 31 HETSYN GT1 ginkgotoxin, phosphorylated HETNAM GT1 [5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methy HETNAM 2 GT1 l dihydrogen phosphate FORMUL GT1 C9 H14 N1 O6 P1 RESIDUE GT6 114 CONECT C0 4 N1 H1 H2 H3 CONECT N1 3 C0 CA1 H4 CONECT CA1 4 N1 C1 CB1 H6 CONECT C1 3 CA1 N2 O1 CONECT N2 3 C1 CA2 H7 CONECT CA2 4 N2 C2 CB2 H8 CONECT C2 3 CA2 N3 O2 CONECT N3 3 C2 CD3 CA3 CONECT O1 1 C1 CONECT O2 1 C2 CONECT CD3 4 N3 CG3 H9 H10 CONECT CG3 4 CD3 CB3 OG3 H11 CONECT CB3 4 CG3 CA3 H12 H13 CONECT CA3 4 N3 CB3 CB4 H14 CONECT CB4 4 CA3 CG4 H15 H16 CONECT CG4 3 CB4 CD2 CD1 CONECT CD2 3 CG4 CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE1 3 CE2 CD1 H17 CONECT CD1 3 CG4 NE1 CD6 CONECT CZ2 3 CE2 CH2 H18 CONECT CH2 3 CZ2 CZ3 F CONECT CZ3 3 CH2 CE3 H19 CONECT CE3 3 CD2 CZ3 H20 CONECT F 1 CH2 CONECT CB1 4 CA1 H21 H22 H23 CONECT CB2 4 CA2 CG2 H24 H25 CONECT CG2 4 CB2 H26 H27 H28 CONECT OG3 2 CG3 H29 CONECT C0B 4 N1B H30 H31 H32 CONECT N1B 3 C0B CA6 H33 CONECT CA6 4 N1B C1B CB6 H35 CONECT C1B 3 CA6 N2B O1B CONECT N2B 3 C1B CA7 H36 CONECT CA7 4 N2B C2B CB7 H37 CONECT C2B 3 CA7 N3B O2B CONECT N3B 3 C2B CD8 CA8 CONECT O1B 1 C1B CONECT O2B 1 C2B CONECT CD8 4 N3B CG8 H38 H39 CONECT CG8 4 CD8 CB8 OG8 H40 CONECT CB8 4 CG8 CA8 H41 H42 CONECT CA8 4 N3B CB8 CB9 H43 CONECT CB9 4 CA8 CG9 H44 H45 CONECT CG9 3 CB9 CD7 CD6 CONECT CD7 3 CG9 CE7 CE8 CONECT CE7 3 CD7 NE6 CZ7 CONECT NE6 3 CE7 CD6 H46 CONECT CD6 3 CD1 CG9 NE6 CONECT CZ7 3 CE7 CH7 H47 CONECT CH7 3 CZ7 CZ8 FB CONECT CZ8 3 CH7 CE8 H48 CONECT CE8 3 CD7 CZ8 H49 CONECT FB 1 CH7 CONECT CB6 4 CA6 H50 H51 H52 CONECT CB7 4 CA7 CG7 H53 H54 CONECT CG7 4 CB7 H55 H56 H57 CONECT OG8 2 CG8 H58 CONECT H1 1 C0 CONECT H2 1 C0 CONECT H3 1 C0 CONECT H4 1 N1 CONECT H6 1 CA1 CONECT H7 1 N2 CONECT H8 1 CA2 CONECT H9 1 CD3 CONECT H10 1 CD3 CONECT H11 1 CG3 CONECT H12 1 CB3 CONECT H13 1 CB3 CONECT H14 1 CA3 CONECT H15 1 CB4 CONECT H16 1 CB4 CONECT H17 1 NE1 CONECT H18 1 CZ2 CONECT H19 1 CZ3 CONECT H20 1 CE3 CONECT H21 1 CB1 CONECT H22 1 CB1 CONECT H23 1 CB1 CONECT H24 1 CB2 CONECT H25 1 CB2 CONECT H26 1 CG2 CONECT H27 1 CG2 CONECT H28 1 CG2 CONECT H29 1 OG3 CONECT H30 1 C0B CONECT H31 1 C0B CONECT H32 1 C0B CONECT H33 1 N1B CONECT H35 1 CA6 CONECT H36 1 N2B CONECT H37 1 CA7 CONECT H38 1 CD8 CONECT H39 1 CD8 CONECT H40 1 CG8 CONECT H41 1 CB8 CONECT H42 1 CB8 CONECT H43 1 CA8 CONECT H44 1 CB9 CONECT H45 1 CB9 CONECT H46 1 NE6 CONECT H47 1 CZ7 CONECT H48 1 CZ8 CONECT H49 1 CE8 CONECT H50 1 CB6 CONECT H51 1 CB6 CONECT H52 1 CB6 CONECT H53 1 CB7 CONECT H54 1 CB7 CONECT H55 1 CG7 CONECT H56 1 CG7 CONECT H57 1 CG7 CONECT H58 1 OG8 END HET GT6 114 HETNAM GT6 (2S,2'S)-N,N'-[(6,6'-difluoro-1H,1'H-2,2'-biindole-3,3' HETNAM 2 GT6 -diyl)bis{methanediyl[(2R,4S)-4-hydroxypyrrolidine-2,1- HETNAM 3 GT6 diyl][(2S)-1-oxobutane-1,2-diyl]}]bis[2-(methylamino)pr HETNAM 4 GT6 opanamide] FORMUL GT6 C42 H56 F2 N8 O6 RESIDUE GT9 41 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 4 SG C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET GT9 41 HETNAM GT9 S-NONYL-CYSTEINE FORMUL GT9 C12 H25 N1 O2 S1 RESIDUE GTA 81 CONECT N2 3 C2 HN21 HN22 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 C7 C8 CONECT C7 4 N7 H71 H72 H73 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 C1A CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N2 N3 N1 CONECT N1 3 C6 C2 HN1 CONECT O3A 2 C3A HO3A CONECT C1A 4 N9 C2A O4A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 O3A C2A C4A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A O15 H5A1 H5A2 CONECT O4A 2 C1A C4A CONECT O2A 2 C2A HO2A CONECT P1 4 O11 O12 O13 O15 CONECT O11 1 P1 CONECT O12 2 P1 H122 CONECT O13 2 P1 P2 CONECT O15 2 C5A P1 CONECT P2 4 O13 O22 O21 O23 CONECT O22 2 P2 H222 CONECT O21 1 P2 CONECT O23 2 P2 P3 CONECT P3 4 O23 O32 O31 O33 CONECT O32 2 P3 H322 CONECT O31 1 P3 CONECT O33 2 P3 C5B CONECT C5B 4 O33 C4B H5B1 H5B2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2B CONECT C1B 4 O4B C2B N9C H1B CONECT N9C 3 C1B C8C C4C CONECT C8C 3 N9C N7C H8C CONECT N7C 2 C8C C5C CONECT C5C 3 N7C C6C C4C CONECT C6C 3 C5C N6C N1C CONECT N6C 3 C6C HN61 HN62 CONECT N1C 2 C6C C2C CONECT C2C 3 N1C N3C H2C CONECT N3C 2 C2C C4C CONECT C4C 3 N9C C5C N3C CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HO3A 1 O3A CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO2A 1 O2A CONECT H122 1 O12 CONECT H222 1 O22 CONECT H322 1 O32 CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H1B 1 C1B CONECT H8C 1 C8C CONECT HN61 1 N6C CONECT HN62 1 N6C CONECT H2C 1 C2C END HET GTA 81 HETSYN GTA 7-METHYL-GPPPA HETNAM GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE FORMUL GTA C21 H30 N10 O17 P3 1+ RESIDUE GTB 52 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT C' 4 SG2 C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N41 C5' CONECT N41 3 C4' O41 O42 CONECT O41 1 N41 CONECT O42 1 N41 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO1 1 O12 CONECT HO3 1 O32 END HET GTB 52 HETNAM GTB S-(P-NITROBENZYL)GLUTATHIONE FORMUL GTB C17 H22 N4 O8 S1 RESIDUE GTC 28 CONECT C6 4 C5 C1 C7 H6 CONECT C2 4 C3 C1 H2 H2A CONECT C5 4 C6 C4 C12 H5 CONECT C4 4 C5 C3 H4 H4A CONECT C10 3 N9 N11 S15 CONECT O13 1 C12 CONECT C12 3 C5 O13 O14 CONECT O14 2 C12 HO14 CONECT C3 4 C2 C4 H3 H3A CONECT C1 4 C6 C2 H1 H1A CONECT C7 3 C6 N8 N11 CONECT N8 2 C7 N9 CONECT N9 3 C10 N8 HN9 CONECT N11 3 C10 C7 HN11 CONECT S15 1 C10 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO14 1 O14 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN9 1 N9 CONECT HN11 1 N11 END HET GTC 28 HETNAM GTC (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)c HETNAM 2 GTC yclohexanecarboxylic acid FORMUL GTC C9 H13 N3 O2 S1 RESIDUE GTD 55 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C1' CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT C1' 4 SG2 C2' C6' H1' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' O21 O22 CONECT O21 1 N2' CONECT O22 1 N2' CONECT C3' 3 C2' C4' H3' CONECT C4' 4 C3' N4' C5' H4' CONECT N4' 3 C4' O41 O42 CONECT O41 1 N4' CONECT O42 1 N4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' N6' CONECT N6' 3 C6' O61 O62 CONECT O61 1 N6' CONECT O62 1 N6' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO1 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' END HET GTD 55 HETSYN GTD (S)-2-AMINO-5-((R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-(2,4, HETSYN 2 GTD 6-TRINITROCYCLOHEXA-2,5-DIENYLTHIO)PROPAN-2-YLAMINO)-5- HETSYN 3 GTD OXOPENTANOIC ACID HETNAM GTD 1-(S-GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXA-2,5-DIENE FORMUL GTD C16 H20 N6 O12 S1 RESIDUE GTE 2 CONECT O4 1 HO4 CONECT HO4 1 O4 END HET GTE 2 HETNAM GTE GLUCOSE 4-O4 GROUP FORMUL GTE H1 O1 RESIDUE GTF 44 CONECT F1 1 C2' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT F2 1 C2' CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N1 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT O1G 2 PG HO1G CONECT C2' 4 F1 F2 C1' C3' CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2G 2 PG HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB PG CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT HO1G 1 O1G CONECT HO2B 1 O2B CONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET GTF 44 HETNAM GTF 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triph HETNAM 2 GTF osphate) FORMUL GTF C9 H14 F2 N3 O13 P3 RESIDUE GTG 82 CONECT PA 4 O1A O2A O3A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT N9A 3 C8A C4A C1D CONECT C8A 3 N9A N7A H8 CONECT N7A 3 C8A C7X C5A CONECT C7X 4 N7A HC71 HC72 HC73 CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A O6A N1A CONECT O6A 1 C6A CONECT N1A 3 C6A C2A HN1 CONECT C2A 3 N1A N2A N3A CONECT N2A 3 C2A HN21 HN22 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D O4D C3D H4' CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3' CONECT O3D 2 C3D HO3' CONECT C2D 4 C3D O2D C1D H2' CONECT O2D 2 C2D HO2' CONECT C1D 4 N9A O4D C2D H1' CONECT PG 4 O3B O1G O2G O5E CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O5E 2 PG C5E CONECT C5E 4 O5E C4E H5B1 H5B2 CONECT C4E 4 C5E O4E C3E H4B CONECT O4E 2 C4E C1E CONECT C3E 4 C4E O3E C2E H3B CONECT O3E 2 C3E H3BO CONECT C2E 4 C3E O2E C1E H2B CONECT O2E 2 C2E H2BO CONECT C1E 4 O4E C2E N9B H1B CONECT N9B 3 C1E C8B C4B CONECT C8B 3 N9B N7B H8B CONECT N7B 2 C8B C5B CONECT C5B 3 N7B C6B C4B CONECT C6B 3 C5B O6B N1B CONECT O6B 1 C6B CONECT N1B 3 C6B C2B H1BN CONECT C2B 3 N1B N2B N3B CONECT N2B 3 C2B H2B1 H2B2 CONECT N3B 2 C2B C4B CONECT C4B 3 N9B C5B N3B CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H8 1 C8A CONECT HC71 1 C7X CONECT HC72 1 C7X CONECT HC73 1 C7X CONECT HN1 1 N1A CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4' 1 C4D CONECT H3' 1 C3D CONECT HO3' 1 O3D CONECT H2' 1 C2D CONECT HO2' 1 O2D CONECT H1' 1 C1D CONECT HOG2 1 O2G CONECT H5B1 1 C5E CONECT H5B2 1 C5E CONECT H4B 1 C4E CONECT H3B 1 C3E CONECT H3BO 1 O3E CONECT H2B 1 C2E CONECT H2BO 1 O2E CONECT H1B 1 C1E CONECT H8B 1 C8B CONECT H1BN 1 N1B CONECT H2B1 1 N2B CONECT H2B2 1 N2B END HET GTG 82 HETSYN GTG MRNA CAP ANALOG N7-METHYL GPPPG HETNAM GTG 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE FORMUL GTG C21 H30 N10 O18 P3 1+ RESIDUE GTH 65 CONECT N 3 C9 C13 HN CONECT N1 3 CA HN11 HN12 CONECT CA 4 N1 C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG O8 HB CONECT CG 4 CB HG1 HG2 HG3 CONECT C1 4 O1 C5 C6 H1 CONECT O1 2 C1 C2 CONECT C2 4 O1 O2 C3 H2 CONECT O2 2 C2 C10 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C1 C4 O5 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 O7 C11 C12 H7 CONECT O7 2 C7 C8 CONECT C8 4 O7 O8 C9 H8 CONECT O8 2 CB C8 CONECT C9 4 N C8 C10 H9 CONECT C10 4 O2 C9 C11 H10 CONECT C11 4 C7 C10 O9 H11 CONECT O9 2 C11 HO9 CONECT C12 4 C7 O10 H121 H122 CONECT O10 2 C12 HOA CONECT C13 3 N O11 C14 CONECT O11 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT HN 1 N CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO9 1 O9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HOA 1 O10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET GTH 65 HETSYN GTH GLYCOSYLATED THREONINE HETNAM GTH 3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOXY-2-ACETAMIDO-GLUCO HETNAM 2 GTH PYRANOSIDE] FORMUL GTH C18 H32 N2 O13 RESIDUE GTI 31 CONECT NJ 2 SAM CAO CONECT NK 2 CAO CAP CONECT NL 3 CAF CAG HNL CONECT NQ 3 CAH CAI CAP CONECT CAA 3 CAB CAC HAA CONECT CAB 3 CAA CAD HAB CONECT CAC 3 CAA CAE HAC CONECT CAD 3 CAB CAN HAD CONECT CAE 3 CAC CAN HAE CONECT CAF 4 NL CAH HAF HAFA CONECT CAG 4 NL CAI HAG HAGA CONECT CAH 4 NQ CAF HAH HAHA CONECT CAI 4 NQ CAG HAI HAIA CONECT SAM 2 NJ CAP CONECT CAN 3 CAD CAE CAO CONECT CAO 3 NJ NK CAN CONECT CAP 3 NK NQ SAM CONECT HNL 1 NL CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI END HET GTI 31 HETNAM GTI 1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine FORMUL GTI C12 H14 N4 S1 RESIDUE GTK 23 CONECT C1 4 O1 C2 O4 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 3 C5 O61 O62 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT HO61 1 O61 END HET GTK 23 HETNAM GTK beta-D-galactofuranuronic acid FORMUL GTK C6 H10 O7 RESIDUE GTL 25 CONECT C1 3 N1 C2 N5 CONECT N1 2 C1 O7 CONECT C2 4 C1 O2 C3 H2 CONECT N5 3 C1 C5 H5 CONECT O7 2 N1 H7 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HC CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HD CONECT C5 4 N5 C4 C6 HB CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT H2 1 C2 CONECT H5 1 N5 CONECT H7 1 O7 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H4 1 C4 CONECT HD 1 O4 CONECT HB 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET GTL 25 HETSYN GTL D-GALACTOHYDROXIMO-1,5-LACTAM HETNAM GTL (2E,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-P HETNAM 2 GTL IPERIDINONE FORMUL GTL C6 H12 N2 O5 RESIDUE GTM 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT O1 2 C1 C7 CONECT O2 2 C2 HB CONECT O3 2 C3 HA CONECT S4 2 C4 HS4 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT HB 1 O2 CONECT HA 1 O3 CONECT HS4 1 S4 CONECT H6 1 O6 END HET GTM 27 HETNAM GTM O1-METHYL-4-DEOXY-4-THIO-BETA-D-GLUCOSE FORMUL GTM C7 H14 O5 S1 RESIDUE GTN 49 CONECT PG 4 N3B O1G O2G O3G CONECT N3B 3 PG PB H3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 N3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3'1 CONECT O3' 2 C3' H3'2 CONECT C2' 4 C3' O2' C1' H2'1 CONECT O2' 2 C2' H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H3B 1 N3B CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET GTN 49 HETNAM GTN PHOSPHOAMINOPHOSPHONIC ACID GUANYLATE ESTER FORMUL GTN C10 H17 N6 O13 P3 RESIDUE GTO 50 CONECT PG 4 O1G O2G O3G C3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT C3B 4 PG PB H3B1 H3B2 CONECT PB 4 C3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GTO 50 HETNAM GTO PHOSPHOMETHYLPHOSPHONIC ACID-GUANYLATE ESTER FORMUL GTO C11 H18 N5 O13 P3 RESIDUE GTP 48 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GTP 48 HETNAM GTP GUANOSINE-5'-TRIPHOSPHATE FORMUL GTP C10 H16 N5 O14 P3 RESIDUE GTQ 17 CONECT OAA 2 CAH HOAA CONECT OAB 1 CAH CONECT OAC 2 CAI HOAC CONECT OAD 2 CAJ HOAD CONECT CAE 3 CAF CAI HAE CONECT CAF 3 CAE CAJ HAF CONECT CAG 3 CAI CAK HAG CONECT CAH 3 OAA OAB CAK CONECT CAI 3 OAC CAE CAG CONECT CAJ 3 OAD CAF CAK CONECT CAK 3 CAG CAH CAJ CONECT HOAA 1 OAA CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET GTQ 17 HETNAM GTQ 2,5-dihydroxybenzoic acid FORMUL GTQ C7 H6 O4 RESIDUE GTR 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O61 O62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O61 1 C6 CONECT O62 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O62 END HET GTR 23 HETNAM GTR GALACTURONIC ACID FORMUL GTR C6 H10 O7 RESIDUE GTS 40 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 4 CB2 O1S O2S O3S CONECT O1S 1 SG2 CONECT O2S 1 SG2 CONECT O3S 2 SG2 HOS3 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 HO3 CONECT O32 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HOS3 1 O3S CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O31 END HET GTS 40 HETNAM GTS GLUTATHIONE SULFONIC ACID FORMUL GTS C10 H17 N3 O9 S1 RESIDUE GTT 38 CONECT N1 4 CA1 HN11 HN12 HN13 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HSG CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HSG 1 SG2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 END HET GTT 38 HETNAM GTT GLUTATHIONE FORMUL GTT C10 H18 N3 O6 S1 1+ RESIDUE GTX 56 CONECT N1 4 CA1 HN11 HN12 HN13 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C1S CONECT C1S 4 SG2 C2S HS11 HS12 CONECT C2S 4 C1S C3S HS21 HS22 CONECT C3S 4 C2S C4S HS31 HS32 CONECT C4S 4 C3S C5S HS41 HS42 CONECT C5S 4 C4S C6S HS51 HS52 CONECT C6S 4 C5S HS61 HS62 HS63 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 HO3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HS11 1 C1S CONECT HS12 1 C1S CONECT HS21 1 C2S CONECT HS22 1 C2S CONECT HS31 1 C3S CONECT HS32 1 C3S CONECT HS41 1 C4S CONECT HS42 1 C4S CONECT HS51 1 C5S CONECT HS52 1 C5S CONECT HS61 1 C6S CONECT HS62 1 C6S CONECT HS63 1 C6S CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO3 1 O32 END HET GTX 56 HETNAM GTX S-HEXYLGLUTATHIONE FORMUL GTX C16 H30 N3 O6 S1 1+ RESIDUE GTY 61 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C1S CONECT C1S 4 SG2 C2S H1S1 H1S2 CONECT C2S 4 C1S C3S H2S1 H2S2 CONECT C3S 4 C2S C4S H3S1 H3S2 CONECT C4S 4 C3S C5S H4S1 H4S2 CONECT C5S 4 C4S C6S H5S1 H5S2 CONECT C6S 4 C5S C7S H6S1 H6S2 CONECT C7S 4 C6S C8S H7S1 H7S2 CONECT C8S 4 C7S H8S1 H8S2 H8S3 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT H12 1 O12 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H1S1 1 C1S CONECT H1S2 1 C1S CONECT H2S1 1 C2S CONECT H2S2 1 C2S CONECT H3S1 1 C3S CONECT H3S2 1 C3S CONECT H4S1 1 C4S CONECT H4S2 1 C4S CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H6S1 1 C6S CONECT H6S2 1 C6S CONECT H7S1 1 C7S CONECT H7S2 1 C7S CONECT H8S1 1 C8S CONECT H8S2 1 C8S CONECT H8S3 1 C8S CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H31 1 O31 END HET GTY 61 HETSYN GTY S-OCTYLGLUTATHIONE HETNAM GTY L-GAMMA-GLUTAMYL-S-OCTYL-D-CYSTEINYLGLYCINE FORMUL GTY C18 H33 N3 O6 S1 RESIDUE GTZ 24 CONECT C1 3 C2 N1 N5 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N1 2 C1 NB CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT N5 3 C1 C5 NA CONECT O6 2 C6 HO6 CONECT NA 2 N5 NB CONECT NB 2 N1 NA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET GTZ 24 HETNAM GTZ (5R, 6S, 7S, 8S)-5-HYDROXYMETHYL-6,7,8-TRIHYDROXY-TETRA HETNAM 2 GTZ ZOLO[1,5-A]PIPERIDINE FORMUL GTZ C6 H10 N4 O4 RESIDUE GU0 33 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 S2 CONECT S2 4 O2 O23 O24 O22 CONECT O23 1 S2 CONECT O24 1 S2 CONECT O22 1 S2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 S3 CONECT S3 4 O3 O26 O27 O25 CONECT O26 1 S3 CONECT O27 1 S3 CONECT O25 1 S3 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 S6 CONECT S6 4 O6 O29 O30 O28 CONECT O29 1 S6 CONECT O30 1 S6 CONECT O28 1 S6 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU0 33 HETNAM GU0 2,3,6-TRI-O-SULFONATO-ALPHA-L-GALACTOPYRANOSE FORMUL GU0 C6 H9 O15 S3 3- RESIDUE GU1 29 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C7 CONECT C7 4 O2 H71 H72 H73 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 H81 H82 H83 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 3 C5 O38 O37 CONECT O38 2 C6 H38 CONECT O37 1 C6 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H5 1 C5 CONECT H38 1 O38 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU1 29 HETNAM GU1 2,3-DI-O-METHYL-BETA-D-GLUCOPYRANURONIC ACID FORMUL GU1 C8 H14 O7 RESIDUE GU2 29 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C7 CONECT C7 4 O2 H71 H72 H73 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 H81 H82 H83 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 3 C5 O49 O48 CONECT O49 1 C6 CONECT O48 2 C6 H48 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H5 1 C5 CONECT H48 1 O48 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU2 29 HETNAM GU2 2,3-DI-O-METHYL-ALPHA-L-IDOPYRANURONIC ACID FORMUL GU2 C8 H14 O7 RESIDUE GU3 38 CONECT O4 2 C4 HO4 CONECT O50 1 S6 CONECT S6 4 O50 O51 O52 O6 CONECT O51 2 S6 H15 CONECT O52 1 S6 CONECT O6 2 S6 C6 CONECT C6 4 O6 C5 H6 H6A CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 C8 CONECT C8 4 O1 H8 H8A H8B CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 S2 CONECT S2 4 O2 O54 O55 O53 CONECT O54 1 S2 CONECT O55 1 S2 CONECT O53 2 S2 H16 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C7 CONECT C7 4 O3 H7 H7A H7B CONECT C4 4 O4 C5 C3 H4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H4 1 C4 CONECT H15 1 O51 CONECT H16 1 O53 END HET GU3 38 HETNAM GU3 methyl 3-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranosid HETNAM 2 GU3 e FORMUL GU3 C8 H16 O12 S2 RESIDUE GU4 36 CONECT O1 2 C1 HO1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 S6 CONECT S6 4 O6 O22 O23 O21 CONECT O22 1 S6 CONECT O23 1 S6 CONECT O21 1 S6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 S4 CONECT S4 4 O4 O25 O26 O24 CONECT O25 1 S4 CONECT O26 1 S4 CONECT O24 1 S4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 S3 CONECT S3 4 O3 O28 O29 O27 CONECT O28 1 S3 CONECT O29 1 S3 CONECT O27 1 S3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 S2 CONECT S2 4 O2 O11 O12 O10 CONECT O11 1 S2 CONECT O12 1 S2 CONECT O10 1 S2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET GU4 36 HETNAM GU4 2,3,4,6-TETRA-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE FORMUL GU4 C6 H8 O18 S4 4- RESIDUE GU5 33 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C7 CONECT C7 4 O2 H71 H72 H73 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 H81 H82 H83 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 S6 CONECT S6 4 O6 O32 O33 O31 CONECT O32 1 S6 CONECT O33 1 S6 CONECT O31 1 S6 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU5 33 HETNAM GU5 2,3-DI-O-METHYL-6-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE FORMUL GU5 C8 H15 O9 S1 1- RESIDUE GU6 36 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 S2 CONECT S2 4 O2 O13 O14 O15 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 S3 CONECT S3 4 O3 O16 O17 O18 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 S6 CONECT S6 4 O6 O19 O20 O21 CONECT O13 2 S2 HO13 CONECT O14 1 S2 CONECT O15 1 S2 CONECT O16 1 S3 CONECT O17 1 S3 CONECT O18 2 S3 HO18 CONECT O19 2 S6 HO19 CONECT O20 1 S6 CONECT O21 1 S6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO13 1 O13 CONECT HO18 1 O18 CONECT HO19 1 O19 END HET GU6 36 HETNAM GU6 2,3,6-TRI-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE FORMUL GU6 C6 H12 O15 S3 RESIDUE GU7 35 CONECT N9 2 C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 3 C8 C5 C10 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 C16 H13 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 H15 CONECT C16 4 C13 O17 H161 H162 CONECT O17 2 C16 H17 CONECT HC8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 O15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 O17 END HET GU7 35 HETNAM GU7 2-AMINO-7-[2-(2-HYDROXY-1-HYDROXYMETHYL-ETHYLAMINO)-ETH HETNAM 2 GU7 YL]-1,7-DIHYDRO-PURIN-6-ONE FORMUL GU7 C10 H16 N6 O3 RESIDUE GU8 33 CONECT C9 4 O6 H91 H92 H93 CONECT O6 2 C9 C6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C7 CONECT C7 4 O2 H71 H72 H73 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 H81 H82 H83 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H4 1 C4 CONECT HO4 1 O4 END HET GU8 33 HETNAM GU8 2,3,6-TRI-O-METHYL-BETA-D-GLUCOPYRANOSE FORMUL GU8 C9 H18 O6 RESIDUE GU9 33 CONECT C4 4 C5 C3 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 C9 CONECT C9 4 O6 H91 H92 H93 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 C8 CONECT C8 4 O3 H81 H82 H83 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 C7 CONECT C7 4 O2 H71 H72 H73 CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HO4 1 O4 END HET GU9 33 HETNAM GU9 2,3,6-TRI-O-METHYL-ALPHA-D-GLUCOPYRANOSE FORMUL GU9 C9 H18 O6 RESIDUE GUA 17 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET GUA 17 HETNAM GUA GLUTARIC ACID FORMUL GUA C5 H8 O4 RESIDUE GUB 48 CONECT C2 4 C3 C1 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT C5 3 C10 N6 N4 CONECT O18 2 C17 HO18 CONECT C17 4 O18 C16 H17 H17A CONECT C16 4 C17 C19 O15 H16 CONECT C19 4 C16 O20 C21 H19 CONECT O20 2 C19 HO20 CONECT O15 2 C16 C14 CONECT C14 4 O15 C21 N13 H14 CONECT C21 4 C19 C14 O22 H21 CONECT O22 2 C21 HO22 CONECT N13 3 C14 C12 C9 CONECT C12 3 N13 N11 H12 CONECT N11 2 C12 C10 CONECT C10 3 C5 N11 C9 CONECT C9 3 N13 C10 N8 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H7 CONECT N8 2 C9 C7 CONECT N4 3 C3 C5 HN4 CONECT C1 3 C2 C23 C27 CONECT C23 3 C1 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C1 C26 H27 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO18 1 O18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HO20 1 O20 CONECT H14 1 C14 CONECT H21 1 C21 CONECT HO22 1 O22 CONECT H12 1 C12 CONECT H7 1 C7 CONECT HN4 1 N4 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET GUB 48 HETNAM GUB 9-alpha-L-lyxofuranosyl-N-(2-phenylethyl)-9H-purin-6-am HETNAM 2 GUB ine FORMUL GUB C18 H21 N5 O4 RESIDUE GUD 60 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET GUD 60 HETNAM GUD GLUCOSE-URIDINE-C1,5'-DIPHOSPHATE FORMUL GUD C15 H24 N2 O17 P2 RESIDUE GUF 22 CONECT O6A 2 C6 H1 CONECT C6 3 O6A O6B C5 CONECT O6B 1 C6 CONECT C5 4 C6 O5 C4 H2 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H3 CONECT O4 2 C4 H4 CONECT C3 4 C4 O3 C2 H5 CONECT O3 2 C3 H6 CONECT C2 4 C3 F2 C1 H7 CONECT F2 1 C2 CONECT C1 4 O5 C2 O1 H8 CONECT O1 2 C1 H9 CONECT H1 1 O6A CONECT H2 1 C5 CONECT H3 1 C4 CONECT H4 1 O4 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C2 CONECT H8 1 C1 CONECT H9 1 O1 END HET GUF 22 HETSYN GUF 2-deoxy-2-fluoro-beta-glucuronide HETNAM GUF 2-deoxy-2-fluoro-beta-D-glucopyranuronic acid FORMUL GUF C6 H9 F1 O6 RESIDUE GUI 82 CONECT C1 3 C2 C6 CL CONECT C2 3 C1 N3 N29 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N7 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H6 CONECT N7 3 C4 C8 H7 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 O14 CONECT O14 2 C13 C15 CONECT C15 4 O14 H151 H152 H153 CONECT N16 3 C11 C17 C21 CONECT C17 4 N16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 N22 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 N16 C20 H211 H212 CONECT N22 3 C19 C23 C27 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C28 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 N22 C26 H271 H272 CONECT C28 4 N25 H281 H282 H283 CONECT N29 3 C2 C30 H29 CONECT C30 3 N29 C31 C35 CONECT C31 3 C30 C32 S36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT S36 4 C31 C37 O40 O41 CONECT C37 4 S36 C38 C39 H37 CONECT C38 4 C37 H381 H382 H383 CONECT C39 4 C37 H391 H392 H393 CONECT O40 1 S36 CONECT O41 1 S36 CONECT CL 1 C1 CONECT H6 1 C6 CONECT H29 1 N29 CONECT H7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET GUI 82 HETSYN GUI 4-[1-(4-{[5-CHLORO-4-({2-[(1-METHYLETHYL)SULFONYL]PHENY HETSYN 2 GUI L}AMINO)PYRIMIDIN-2-YL]AMINO}-3-METHOXYPHENYL)PIPERIDIN HETSYN 3 GUI -4-YL]-1-METHYLPIPERAZIN-1-IUM HETNAM GUI 5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPE HETNAM 2 GUI RIDIN-1-YL]PHENYL]-N'-(2-PROPAN-2-YLSULFONYLPHENYL)PYRI HETNAM 3 GUI MIDINE-2,4-DIAMINE FORMUL GUI C30 H40 Cl1 N7 O3 S1 RESIDUE GUL 23 CONECT C5 4 F1 C4 C6 O CONECT C2 4 O2 C3 C1 H2 CONECT F1 1 C5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O 2 C5 C1 CONECT C1 4 C2 O F2 H1 CONECT F2 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 END HET GUL 23 HETNAM GUL 5-FLUORO-BETA-L-GULOSYL FLUORIDE FORMUL GUL C6 H10 F2 O5 RESIDUE GUM 75 CONECT O1 2 C6 C9 CONECT C2 3 C3 C1 H2 CONECT O2 1 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 H5 CONECT C6 3 O1 C5 C1 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C1 C10 CONECT C1 3 C2 C6 C8 CONECT C9 3 O1 O2 C7 CONECT C10 4 C8 H101 H102 H103 CONECT O3 2 C4 C11 CONECT C11 4 O3 C12 O4 H11 CONECT C12 4 C11 C13 N1 H12 CONECT C13 4 C12 C14 O8 H13 CONECT C14 4 C13 C15 O7 H14 CONECT C15 4 C14 O4 C16 H15 CONECT O4 2 C11 C15 CONECT N1 3 C12 C17 HN1 CONECT C16 4 C15 O5 H161 H162 CONECT O5 2 C16 HO5 CONECT C17 3 N1 O6 C18 CONECT O6 1 C17 CONECT C18 4 C17 H181 H182 H183 CONECT O7 2 C14 C19 CONECT O8 2 C13 HO8 CONECT C19 4 O7 C20 O9 H19 CONECT C20 4 C19 C21 N2 H20 CONECT C21 4 C20 C22 O13 H21 CONECT C22 4 C21 C23 O10 H22 CONECT C23 4 C22 O9 C24 H23 CONECT O9 2 C19 C23 CONECT N2 3 C20 C25 HN2 CONECT O10 2 C22 HOA CONECT C24 4 C23 O11 H241 H242 CONECT O11 2 C24 HOB CONECT C25 3 N2 O12 C26 CONECT O12 1 C25 CONECT C26 4 C25 H261 H262 H263 CONECT O13 2 C21 HOD CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN1 1 N1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO5 1 O5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO8 1 O8 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN2 1 N2 CONECT HOA 1 O10 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HOB 1 O11 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HOD 1 O13 END HET GUM 75 HETSYN GUM 4-METHYLUMBELLIFERYL CHITOBIOSE HETNAM GUM 4-METHYL-UMBELLIFERYL-N-ACETYL-CHITOBIOSE FORMUL GUM C26 H34 N2 O13 RESIDUE GUN 16 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET GUN 16 HETNAM GUN GUANINE FORMUL GUN C5 H5 N5 O1 RESIDUE GUP 24 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET GUP 24 HETNAM GUP ALPHA-L-GULOPYRANOSIDE FORMUL GUP C6 H12 O6 RESIDUE GUR 16 CONECT C1 3 O1 N1 N2 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C3 N1' H2 CONECT C3 4 C2 N2 N2' H3 CONECT N2 3 C1 C3 HN2 CONECT N1' 3 C2 C1' HN1' CONECT C1' 3 N1' O1' N2' CONECT O1' 1 C1' CONECT N2' 3 C3 C1' HN2' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT HN1' 1 N1' CONECT HN2' 1 N2' END HET GUR 16 HETNAM GUR GLYCOLURIL FORMUL GUR C4 H6 N4 O2 RESIDUE GUS 32 CONECT C 3 O CA OXT CONECT N 2 CA CAL CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA HB HBA HBB CONECT NAA 2 CAB HNAA CONECT CAB 3 NAA NAC NAG CONECT NAC 3 CAB CAD HNAC CONECT CAD 3 NAC CAE CAH CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAJ HAF CONECT NAG 3 CAB HNAG HNAB CONECT CAH 3 CAD CAI HAH CONECT CAI 3 CAH CAJ CAL CONECT CAJ 3 CAF CAI OAK CONECT OAK 2 CAJ HOAK CONECT CAL 3 N CAI HAL CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT HNAA 1 NAA CONECT HNAC 1 NAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HNAG 1 NAG CONECT HNAB 1 NAG CONECT HAH 1 CAH CONECT HOAK 1 OAK CONECT HAL 1 CAL CONECT HXT 1 OXT END HET GUS 32 HETSYN GUS m-guanidinosalicylidene-L-alanine HETNAM GUS (E)-N-[(5-carbamimidamido-2-hydroxyphenyl)methylidene]- HETNAM 2 GUS L-alanine FORMUL GUS C11 H14 N4 O3 RESIDUE GUZ 22 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H4 CONECT C4 4 C3 O4 C5 H5 CONECT O4 2 C4 H6 CONECT C5 4 C4 C6 O5 H7 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 H8 CONECT O5 2 C1 C5 CONECT O1 2 C1 H9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 O3 CONECT H5 1 C4 CONECT H6 1 O4 CONECT H7 1 C5 CONECT H8 1 O6B CONECT H9 1 O1 END HET GUZ 22 HETSYN GUZ 2-deoxy-2-fluoro-alpha-glucuronide HETNAM GUZ 2-deoxy-2-fluoro-alpha-D-glucopyranuronic acid FORMUL GUZ C6 H9 F1 O6 RESIDUE GV9 19 CONECT O11 1 C10 CONECT C10 3 O11 C12 N9 CONECT C12 4 C10 H12 H12A H12B CONECT N9 3 C10 C3 HN9 CONECT C3 3 N9 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 S1 H5 CONECT S1 2 C5 C2 CONECT C2 3 C3 S1 C6 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN9 1 N9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO8 1 O8 END HET GV9 19 HETNAM GV9 3-(acetylamino)thiophene-2-carboxylic acid FORMUL GV9 C7 H7 N1 O3 S1 RESIDUE GVA 24 CONECT OB 1 C CONECT C 3 OB OA CA CONECT OA 2 C HOA CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ HH21 HH22 CONECT NH1 2 CZ HNH1 CONECT HOA 1 OA CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HNH1 1 NH1 END HET GVA 24 HETSYN GVA 5-GUANIDINOVALERIC ACID HETNAM GVA 5-{[AMINO(IMINO)METHYL]AMINO}PENTANOIC ACID FORMUL GVA C6 H13 N3 O2 RESIDUE GVB 50 CONECT C29 4 O26 H291 H292 H293 CONECT O26 2 C29 C6 CONECT C6 3 O26 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 H8 CONECT C5 3 C6 O25 C4 CONECT O25 2 C5 C28 CONECT C28 4 O25 H281 H282 H283 CONECT C4 3 C5 C3 H4 CONECT C3 3 C8 C4 N2 CONECT N2 3 C3 C9 C1 CONECT C9 4 N2 C10 H9C1 H9C2 CONECT C1 4 N2 C22 H1C1 H1C2 CONECT C22 4 C1 C19 H221 H222 CONECT C19 4 C22 N20 C10 H19 CONECT N20 3 C19 H201 H202 CONECT C10 4 C9 C19 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C16 H14 CONECT C16 3 C14 C17 C30 CONECT C17 3 C11 C16 H17 CONECT C30 4 C16 H301 H302 H303 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H10 1 C10 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H19 1 C19 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET GVB 50 HETNAM GVB (3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPER HETNAM 2 GVB IDIN-4-AMINE FORMUL GVB C20 H26 N2 O2 RESIDUE GVC 24 CONECT O5 1 C1 CONECT C1 3 O5 C35 OXT CONECT C35 3 C1 N10 N9 CONECT N10 2 C35 N8 CONECT N9 2 C35 C34 CONECT C34 3 N9 C36 N8 CONECT C36 4 C34 H361 H362 H363 CONECT N8 3 N10 C34 C30 CONECT C30 3 N8 C31 C29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 CL5 CONECT C33 3 C32 C28 H33 CONECT CL5 1 C32 CONECT C29 3 C30 C28 H29 CONECT C28 3 C33 C29 CL1 CONECT CL1 1 C28 CONECT OXT 2 C1 HOT CONECT HOT 1 OXT CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H31 1 C31 CONECT H29 1 C29 CONECT H33 1 C33 END HET GVC 24 HETNAM GVC 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CAR HETNAM 2 GVC BOXYLIC ACID FORMUL GVC C10 H7 Cl2 N3 O2 RESIDUE GVD 48 CONECT CAL 4 CAM CBB HAL1 HAL2 CONECT CAM 4 CAL CBB HAM1 HAM2 CONECT CBB 4 CAL CAM CAX HBB CONECT CAX 3 CBB CAK NAS CONECT CAK 3 CAX CAV HAK CONECT NAS 3 CAX NAN HAS CONECT NAN 2 NAS CAV CONECT CAV 3 CAK NAN NAR CONECT NAR 3 CAV C6 HAR CONECT C6 3 NAR N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 CAJ C4 CONECT CAJ 3 C5 CAD HAJ CONECT CAD 3 CAJ CAC HAD CONECT CAC 3 CAD CAI HAC CONECT CAI 3 CAC C4 HAI CONECT C4 3 C5 CAI N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 NAQ CONECT NAQ 2 C2 CAU CONECT CAU 3 NAQ CAG CAH CONECT CAG 3 CAU CAE HAG CONECT CAE 3 CAG CAT HAE CONECT CAB 2 NAA CA0 CONECT NAA 1 CAB CONECT CAF 3 CAH CAT HAF CONECT CAH 3 CAU CAF HAH CONECT CA0 4 CAB CAT HA01 HA02 CONECT CAT 4 CAE CAF CA0 HAT CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HBB 1 CBB CONECT HAK 1 CAK CONECT HAS 1 NAS CONECT HAR 1 NAR CONECT HAJ 1 CAJ CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAT 1 CAT CONECT HA01 1 CA0 CONECT HA02 1 CA0 CONECT HAF 1 CAF END HET GVD 48 HETNAM GVD [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN HETNAM 2 GVD -2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE FORMUL GVD C22 H19 N7 RESIDUE GVE 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD CH3 CONECT OE2 1 CD CONECT CH3 4 OE1 HH31 HH32 HH33 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 END HET GVE 19 HETNAM GVE METHYL 4-AMINOBUTANOATE FORMUL GVE C5 H11 N1 O2 RESIDUE GVF 36 CONECT OAE 2 PAH HAE CONECT PAH 4 OAE OAG OAI OAM CONECT OAG 2 PAH HAG CONECT OAI 1 PAH CONECT OAM 2 PAH CAL CONECT CAL 3 OAM CAP CAK CONECT CAP 3 CAL OAQ CAO CONECT OAQ 2 CAP PAT CONECT PAT 4 OAQ OAS OAY OAU CONECT OAS 2 PAT HAS CONECT OAY 2 PAT HAY CONECT OAU 1 PAT CONECT CAO 3 CAP OAR CAN CONECT OAR 2 CAO PAW CONECT PAW 4 OAR OAV OAZ OAX CONECT OAV 2 PAW HAV CONECT OAZ 2 PAW HAZ CONECT OAX 1 PAW CONECT CAN 3 CAO CAJ HAN CONECT CAJ 3 CAN CAK HAJ CONECT CAK 3 CAL CAJ OAF CONECT OAF 2 CAK PAC CONECT PAC 4 OAF OAB OAA OAD CONECT OAB 2 PAC HAB CONECT OAA 2 PAC HAA CONECT OAD 1 PAC CONECT HAE 1 OAE CONECT HAG 1 OAG CONECT HAS 1 OAS CONECT HAY 1 OAY CONECT HAN 1 CAN CONECT HAV 1 OAV CONECT HAZ 1 OAZ CONECT HAJ 1 CAJ CONECT HAB 1 OAB CONECT HAA 1 OAA END HET GVF 36 HETNAM GVF BENZENE-1,2,3,4-TETRAYL TETRAKIS[DIHYDROGEN (PHOSPHATE) HETNAM 2 GVF ] FORMUL GVF C6 H10 O16 P4 RESIDUE GVG 22 CONECT C1 3 C2 C3 N3 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT C3 3 C1 C6 C12 CONECT C6 3 C3 C7 C8 CONECT C7 3 C6 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C9 C10 H11 CONECT C12 3 C3 N13 H12 CONECT N13 3 C12 N3 H13 CONECT N3 2 C1 N13 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 N13 END HET GVG 22 HETNAM GVG 3-METHYL-4-PHENYL-1H-PYRAZOLE FORMUL GVG C10 H10 N2 RESIDUE GVH 15 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 N7 CONECT C3 3 C2 C4 C20 CONECT C4 3 C3 C5 H4 CONECT C20 3 C3 C8 H20 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N7 3 C2 C8 H7 CONECT C8 3 C20 N7 H8 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H4 1 C4 CONECT H20 1 C20 CONECT H5 1 C5 CONECT H8 1 C8 END HET GVH 15 HETNAM GVH 1H-PYRROLO[2,3-B]PYRIDINE FORMUL GVH C7 H6 N2 RESIDUE GVI 31 CONECT N1 2 C2 C16 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 N7 C16 CONECT C9 4 C10 N10 H9C1 H9C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N10 3 C9 C1 H10 CONECT C16 3 N1 C5 C13 CONECT C1 4 N10 H1C1 H1C2 H1C3 CONECT H2 1 C2 CONECT H9 1 N9 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 N10 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET GVI 31 HETNAM GVI N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE FORMUL GVI C13 H13 N5 RESIDUE GVJ 38 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 4 N1 C3 C9 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 C2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C12 N16 C23 CONECT N16 2 C15 C17 CONECT C17 3 N16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 C23 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 C15 C19 N22 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 N20 CONECT H21 1 C21 END HET GVJ 38 HETNAM GVJ (S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE FORMUL GVJ C18 H15 N5 RESIDUE GVK 48 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 C15 C16 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C14 H11 CONECT C14 4 N11 C15 H141 H142 CONECT C15 4 C8 C14 H151 H152 CONECT C16 3 C8 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 N23 C31 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 N27 C31 CONECT N27 3 C26 C29 H27 CONECT C29 3 N27 N30 H29 CONECT N30 2 C29 C31 CONECT C31 3 C22 C26 N30 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H27 1 N27 CONECT H29 1 C29 END HET GVK 48 HETNAM GVK 6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURIN HETNAM 2 GVK E FORMUL GVK C22 H20 Cl1 N5 RESIDUE GVL 39 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA O25 HBC1 HBC2 CONECT O25 2 CB P24 CONECT P24 4 O25 O23 O26 O27 CONECT O23 2 P24 H23 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 H361 H362 CONECT OXT 2 C HOT CONECT HA 1 CA CONECT HOT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H23 1 O23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H361 1 N36 CONECT H362 1 N36 END HET GVL 39 HETNAM GVL O-[(R)-{[(3R)-4-AMINO-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL HETNAM 2 GVL ]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE FORMUL GVL C9 H19 N2 O8 P1 RESIDUE GVM 27 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C5B 4 C5 H5B1 H5B2 H5B3 CONECT C5C 4 C5 H5C1 H5C2 H5C3 CONECT C5 4 C4 C5A C5B C5C CONECT H1B 1 O1B CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H5C3 1 C5C END HET GVM 27 HETNAM GVM (3R)-3-HYDROXY-5,5-DIMETHYLHEXANOIC ACID FORMUL GVM C8 H16 O3 RESIDUE GVN 37 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 C11 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CL8 C9 CONECT CL8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 H10 CONECT C11 3 C3 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C21 CONECT C18 3 C17 N19 H18 CONECT N19 3 C18 N20 H19 CONECT N20 2 N19 C21 CONECT C21 3 C17 N20 H21 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H19 1 N19 END HET GVN 37 HETNAM GVN (2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ET HETNAM 2 GVN HANAMINE FORMUL GVN C17 H16 Cl1 N3 RESIDUE GVO 37 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 C11 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CL8 C9 CONECT CL8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 H10 CONECT C11 3 C3 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C21 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 N20 CONECT N20 3 N19 C21 H20 CONECT C21 3 C17 N20 H21 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 N20 END HET GVO 37 HETNAM GVO (2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ET HETNAM 2 GVO HANAMINE FORMUL GVO C17 H16 Cl1 N3 RESIDUE GVP 44 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 C13 C14 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C8 C12 H131 H132 CONECT C14 3 C8 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C17 C21 C24 CONECT C21 3 C20 N22 H21 CONECT N22 3 C21 N23 H22 CONECT N23 2 N22 C24 CONECT C24 3 C20 N23 H24 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H22 1 N22 END HET GVP 44 HETNAM GVP 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERID HETNAM 2 GVP INE FORMUL GVP C20 H20 Cl1 N3 RESIDUE GVQ 30 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C14 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 4 C12 C13 C15 H9 CONECT C11 3 C5 C12 H11 CONECT C12 3 C8 C9 C11 CONECT C13 3 C1 C9 C14 CONECT C14 3 C4 C13 H14 CONECT C15 4 C9 N1 H151 H152 CONECT N1 3 C15 H1N1 H1N2 CONECT CL1 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1N1 1 N1 CONECT H1N2 1 N1 END HET GVQ 30 HETNAM GVQ (2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE FORMUL GVQ C14 H14 Cl1 N1 RESIDUE GVR 50 CONECT O28 1 C27 CONECT C27 3 O28 N29 C26 CONECT N29 3 C27 O30 H29 CONECT O30 2 N29 H30 CONECT C26 4 C27 C25 N1 H26 CONECT C25 4 C26 C15 H251 H252 CONECT C15 3 C25 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C20 H17 CONECT C20 3 C17 C21 C19 CONECT C21 3 C20 C22 H21 CONECT C19 3 C20 C24 C18 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT C18 3 C15 C19 H18 CONECT N1 3 C26 S2 H1 CONECT S2 4 N1 O13 O14 C3 CONECT O13 1 S2 CONECT O14 1 S2 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C8 3 C5 C9 C7 CONECT C9 3 C8 C10 H9 CONECT C7 3 C8 C6 C12 CONECT C6 3 C3 C7 H6 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT H29 1 N29 CONECT H26 1 C26 CONECT H30 1 O30 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H1 1 N1 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H11 1 C11 END HET GVR 50 HETNAM GVR (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsul HETNAM 2 GVR fonyl)amino]propanamide FORMUL GVR C23 H20 N2 O4 S1 RESIDUE GVS 50 CONECT CAE 4 CAO CAF HAE1 HAE2 CONECT CAO 4 CAE CAF HAO1 HAO2 CONECT CAF 4 CAE CAO SAG HAF CONECT SAG 4 CAF OAP OAB NAH CONECT OAP 1 SAG CONECT OAB 1 SAG CONECT NAH 3 SAG CAI HAH CONECT CAI 4 NAH CAJ HAI1 HAI2 CONECT CAJ 2 CAI CAK CONECT CAK 2 CAJ CAL CONECT CAL 3 CAK CAQ CAC CONECT CAQ 3 CAL NAR HAQ CONECT CAC 3 CAL NAA NAD CONECT NAA 3 CAC HAA1 HAA2 CONECT NAD 2 CAC CAM CONECT CAM 3 NAD OAN NAR CONECT OAN 1 CAM CONECT NAR 3 CAQ CAM CAT CONECT CAT 4 NAR CAS CBA CAU CONECT CAS 4 CAT OAZ HAS1 HAS2 CONECT OAZ 2 CAS CBA CONECT CBA 4 CAT OAZ HBA1 HBA2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 3 CAU OBB OAW CONECT OBB 1 CAV CONECT OAW 2 CAV CAX CONECT CAX 4 OAW CAY HAX1 HAX2 CONECT CAY 4 CAX HAY1 HAY2 HAY3 CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAF 1 CAF CONECT HAH 1 NAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAQ 1 CAQ CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY END HET GVS 50 HETNAM GVS ethyl {3-[4-amino-5-{3-[(cyclopropylsulfonyl)amino]prop HETNAM 2 GVS -1-yn-1-yl}-2-oxopyrimidin-1(2H)-yl]oxetan-3-yl}acetate FORMUL GVS C17 H22 N4 O6 S1 RESIDUE GVT 96 CONECT C3 4 C4 H3C1 H3C2 H3C3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 O34 H331 H332 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 4 C35 O37 H361 H362 CONECT O37 2 C36 C38 CONECT C38 4 O37 C39 H381 H382 CONECT C39 4 C38 OXT H391 H392 CONECT OXT 2 C39 HXT CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HXT 1 OXT END HET GVT 96 HETNAM GVT 3,6,9,12,15,18,21,24,27-nonaoxaheptatriacontan-1-ol FORMUL GVT C28 H58 O10 RESIDUE GW0 48 CONECT CAA 4 CAV HAA HAAA HAAB CONECT CAB 4 CAW HAB HABA HABB CONECT OAC 2 CAU HOAC CONECT OAD 1 CAU CONECT FAE 1 CAY CONECT FAF 1 CBE CONECT FAG 1 CBE CONECT FAH 1 CBE CONECT CAI 3 CAK CAX HAI CONECT CAJ 3 CAL CAZ HAJ CONECT CAK 3 CAI CBA HAK CONECT CAL 3 CAJ CBC HAL CONECT CAM 3 CAV CAX HAM CONECT CAN 3 CAY CAZ HAN CONECT CAO 4 OAR CAU HAO HAOA CONECT CAP 4 SAS CBB HAP HAPA CONECT NAQ 2 CAW CBD CONECT OAR 2 CAO CBA CONECT SAS 2 CAP CAX CONECT SAT 2 CBB CBD CONECT CAU 3 OAC OAD CAO CONECT CAV 3 CAA CAM CBA CONECT CAW 3 CAB NAQ CBB CONECT CAX 3 CAI CAM SAS CONECT CAY 3 FAE CAN CBC CONECT CAZ 3 CAJ CAN CBD CONECT CBA 3 CAK OAR CAV CONECT CBB 3 CAP SAT CAW CONECT CBC 3 CAL CAY CBE CONECT CBD 3 NAQ SAT CAZ CONECT CBE 4 FAF FAG FAH CBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAC 1 OAC CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET GW0 48 HETSYN GW0 GW 0742 HETNAM GW0 {4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1 HETNAM 2 GW0 ,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic HETNAM 3 GW0 acid FORMUL GW0 C21 H17 F4 N1 O3 S2 RESIDUE GW3 39 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N19 CONECT N6 2 C1 C5 CONECT N7 3 C3 HN71 HN72 CONECT C8 3 C1 C9 H8 CONECT C9 3 C8 C12 H9 CONECT C12 3 C9 C13 N16 CONECT C13 3 C2 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 3 C12 C15 C25 CONECT N19 3 C5 HN91 HN92 CONECT C25 4 N16 C27 C34 H25 CONECT C27 4 C25 C30 H271 H272 CONECT C30 4 C27 H301 H302 H303 CONECT C34 4 C25 C37 H341 H342 CONECT C37 4 C34 H371 H372 H373 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN91 1 N19 CONECT HN92 1 N19 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET GW3 39 HETSYN GW3 GW345 HETNAM GW3 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DI HETNAM 2 GW3 AMINE FORMUL GW3 C15 H19 N5 RESIDUE GW4 78 CONECT O 2 C C2 CONECT C 3 O N C4 CONECT N 2 C C1 CONECT C1 3 N C2 C33 CONECT C2 3 O C1 C3 CONECT C3 4 C2 H31 H32 H33 CONECT C4 3 C C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT N1 3 C10 C19 HN1 CONECT C10 4 N1 C11 C12 H10 CONECT C11 4 C10 N2 H111 H112 CONECT N2 3 C11 C34 HN2 CONECT C12 4 C10 C13 H121 H122 CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C18 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C16 C17 O1 CONECT O1 2 C18 C32 CONECT C19 3 N1 C20 C24 CONECT C20 3 C19 C21 C31 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 3 C26 C30 C31 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT C31 3 C20 C25 O2 CONECT O2 1 C31 CONECT C32 4 O1 C33 H321 H322 CONECT C33 4 C1 C32 H331 H332 CONECT C34 3 N2 C35 O3 CONECT C35 4 C34 H351 H352 H353 CONECT O3 1 C34 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET GW4 78 HETNAM GW4 N-[(2S)-2-[(2-BENZOYLPHENYL)AMINO]-3-{4-[2-(5-METHYL-2- HETNAM 2 GW4 PHENYL-1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL]ACETAMIDE FORMUL GW4 C36 H35 N3 O4 RESIDUE GW5 49 CONECT C21 3 C22 C20 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C20 H25 CONECT C20 3 C21 C25 C3 CONECT C3 3 C20 C2 C4 CONECT C2 4 C3 C1 H21A H22A CONECT C1 4 C2 H11 H12A H13A CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C4 C19 C12 CONECT C19 3 C11 C18 H19 CONECT C18 3 C19 C14 H18 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C18 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O2 O1 CONECT O2 2 C17 HO2 CONECT O1 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO2 1 O2 END HET GW5 49 HETSYN GW5 GW5638, DPC 974 HETNAM GW5 (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC A HETNAM 2 GW5 CID FORMUL GW5 C25 H22 O2 RESIDUE GW6 66 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C20 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C18 H4 CONECT C5 4 C4 C6 C15 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 F1 C8 H7 CONECT F1 1 C7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O1 C11 CONECT O1 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C8 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C5 C13 F2 C16 CONECT F2 1 C15 CONECT C16 4 C15 O2 C17 H16 CONECT O2 2 C16 HO2 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C4 C17 C19 C20 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C2 C18 O3 C26 CONECT O3 2 C20 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 3 C21 C23 O5 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 O5 H25 CONECT O5 2 C22 C25 CONECT C26 3 C20 O6 S1 CONECT O6 1 C26 CONECT S1 2 C26 C27 CONECT C27 4 S1 F3 H27 H27A CONECT F3 1 C27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT HO2 1 O2 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 END HET GW6 66 HETSYN GW6 Fluticasone furoate HETNAM GW6 (6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17 HETNAM 2 GW6 -{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methy HETNAM 3 GW6 l-3-oxoandrosta-1,4-dien-17-yl furan-2-carboxylate FORMUL GW6 C27 H29 F3 O6 S1 RESIDUE GW7 45 CONECT F1 1 C1 CONECT C1 3 F1 C2 C21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C21 CONECT C6 4 C5 O1 H61 H62 CONECT O1 2 C6 C7 CONECT C7 3 O1 C8 C20 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N1 C19 CONECT N1 3 C10 C11 H1 CONECT C11 3 N1 N2 C18 CONECT N2 2 C11 C12 CONECT C12 3 N2 N3 H12 CONECT N3 2 C12 C13 CONECT C13 3 N3 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 S1 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT S1 2 C15 C18 CONECT C18 3 C11 C13 S1 CONECT C19 3 C10 C20 H19 CONECT C20 3 C7 C19 CL1 CONECT CL1 1 C20 CONECT C21 3 C1 C5 H21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 END HET GW7 45 HETNAM GW7 N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthien HETNAM 2 GW7 o[3,2-d]pyrimidin-4-amine FORMUL GW7 C21 H17 Cl1 F1 N3 O1 S1 RESIDUE GW8 81 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NBE CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NBQ CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CAA 4 NBP HAA HAAA HAAB CONECT CAB 4 NBQ HAB HABA HABB CONECT CAC 4 SBS HAC HACA HACB CONECT OAD 1 CBF CONECT OAE 1 CBG CONECT OAF 1 SBS CONECT OAG 1 SBS CONECT CAH 3 CAJ CAK HAH CONECT CAJ 3 CAH CBK HAJ CONECT CAK 3 CAH CBL HAK CONECT CAM 3 CAO CBH HAM CONECT CAN 3 CAP CBH HAN CONECT CAO 3 CAM CBJ HAO CONECT CAP 3 CAN CBJ HAP CONECT CAQ 3 CAS CBI HAQ CONECT CAR 3 CAT CBI HAR CONECT CAS 3 CAQ CBM HAS CONECT CAT 3 CAR CBM HAT CONECT CAU 3 CBK CBL HAU CONECT CAV 4 CAX NBP HAV HAVA CONECT CAW 4 CAY NBP HAW HAWA CONECT CAX 4 CAV NBR HAX HAXA CONECT CAY 4 CAW NBR HAY HAYA CONECT CAZ 4 CBH SBS HAZ HAZA CONECT NBC 3 CBF CBI HNBC CONECT NBD 3 CBF CBK HNBD CONECT NBE 3 C2 CBJ HNBE CONECT CBF 3 OAD NBC NBD CONECT CBG 3 OAE CBL NBR CONECT CBH 3 CAM CAN CAZ CONECT CBI 3 CAQ CAR NBC CONECT CBJ 3 CAO CAP NBE CONECT CBK 3 CAJ CAU NBD CONECT CBL 3 CAK CAU CBG CONECT CBM 3 CAS CAT NBQ CONECT NBP 3 CAA CAV CAW CONECT NBQ 3 C4 CAB CBM CONECT NBR 3 CAX CAY CBG CONECT SBS 4 CAC OAF OAG CAZ CONECT H5 1 C5 CONECT H6 1 C6 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HNBC 1 NBC CONECT HNBD 1 NBD CONECT HNBE 1 NBE END HET GW8 81 HETSYN GW8 GW830263A HETNAM GW8 1-(4-{methyl[2-({4-[(methylsulfonyl)methyl]phenyl}amino HETNAM 2 GW8 )pyrimidin-4-yl]amino}phenyl)-3-{3-[(4-methylpiperazin- HETNAM 3 GW8 1-yl)carbonyl]phenyl}urea FORMUL GW8 C32 H36 N8 O4 S1 RESIDUE GW9 28 CONECT CL 1 C9 CONECT C9 3 CL C10 C8 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N2 C13 CONECT N2 3 C12 O3 O2 CONECT O3 1 N2 CONECT O2 1 N2 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 C1 CONECT C1 3 C8 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 3 N1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET GW9 28 HETNAM GW9 2-chloro-5-nitro-N-phenylbenzamide FORMUL GW9 C13 H9 Cl1 N2 O3 RESIDUE GWB 37 CONECT CA 2 CB O4 CONECT CB 2 CA CC CONECT CC 4 CB CD CE HC CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CC CD HE1 HE2 CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 O2 C5 CONECT O2 1 C6 CONECT C5 3 C6 C4 C11 CONECT C4 3 C5 O4 C3 CONECT O4 2 CA C4 CONECT C2 3 N1 C3 C10 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 F CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT F 1 C8 CONECT C11 4 C5 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT HC 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET GWB 37 HETNAM GWB 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLI HETNAM 2 GWB N-2(1H)-ONE FORMUL GWB C17 H16 F1 N1 O2 RESIDUE GWD 29 CONECT CAH 3 CAO CAQ HAH CONECT CAO 3 CAH BRAC CAM CONECT BRAC 1 CAO CONECT CAM 3 CAO OAB CAP CONECT OAB 2 CAM HOAB CONECT CAP 3 CAM BRAD CAI CONECT BRAD 1 CAP CONECT CAI 3 CAP CAQ HAI CONECT CAQ 3 CAH CAI CAF CONECT CAF 3 CAQ CAS HAF CONECT CAS 3 CAF CAU CAR CONECT CAU 3 CAS CAK CAT CONECT CAK 3 CAU CAN HAK CONECT CAN 3 CAK IAE CAG CONECT IAE 1 CAN CONECT CAG 3 CAN CAJ HAG CONECT CAJ 3 CAG CAT HAJ CONECT CAT 3 CAU CAJ NAL CONECT NAL 3 CAT CAR HNAL CONECT CAR 3 CAS NAL OAA CONECT OAA 1 CAR CONECT HAH 1 CAH CONECT HOAB 1 OAB CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HNAL 1 NAL END HET GWD 29 HETNAM GWD (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iod HETNAM 2 GWD o-1,3-dihydro-2H-indol-2-one FORMUL GWD C15 H8 Br2 I1 N1 O2 RESIDUE GWE 55 CONECT C1 3 C2 C6 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL1 1 C4 CONECT C7 3 C2 O1 C8 CONECT O1 1 C7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 F4 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 4 C12 F1 F2 F3 CONECT F1 1 C14 CONECT F2 1 C14 CONECT F3 1 C14 CONECT F4 1 C10 CONECT O2 2 C1 C15 CONECT C15 4 O2 C16 H15 H15A CONECT C16 3 C15 O3 N1 CONECT O3 1 C16 CONECT N1 3 C16 C17 HN1 CONECT C17 3 N1 C18 C22 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S1 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C18 H23 H23A H23B CONECT S1 4 C20 N2 O4 O5 CONECT N2 3 S1 HNS HNSA CONECT O4 2 S1 H18 CONECT O5 2 S1 H191 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN1 1 N1 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HNS 1 N2 CONECT HNSA 1 N2 CONECT H18 1 O4 CONECT H191 1 O5 END HET GWE 55 HETNAM GWE N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphen HETNAM 2 GWE yl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl] HETNAM 3 GWE carbonyl}phenoxy)acetamide FORMUL GWE C23 H19 Cl1 F4 N2 O5 S1 RESIDUE GWH 54 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 N3 N8 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C23 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C9 CONECT N8 3 C2 HN8 HN8A CONECT C9 4 O7 C10 C11 H9 CONECT C10 3 C9 C12 C16 CONECT C11 4 C9 H11 H11A H11B CONECT C12 3 C10 C13 N18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 F17 CONECT C16 3 C10 C15 H16 CONECT F17 1 C15 CONECT N18 3 C12 N19 N22 CONECT N19 3 N18 C20 HN19 CONECT C20 3 N19 C21 H20 CONECT C21 3 C20 N22 H21 CONECT N22 3 N18 C21 HN22 CONECT C23 3 C5 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 S29 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT S29 4 C25 C30 O31 O32 CONECT C30 4 S29 H30 H30A H30B CONECT O31 1 S29 CONECT O32 1 S29 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN22 1 N22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET GWH 54 HETNAM GWH 3-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluo HETNAM 2 GWH rophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2- HETNAM 3 GWH amine FORMUL GWH C22 H22 F1 N5 O3 S1 RESIDUE GWI 59 CONECT C1 3 C2 C6 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C6 3 C1 C5 H6 CONECT C4 3 C3 C5 CL CONECT C5 3 C6 C4 H5 CONECT CL 1 C4 CONECT C7 3 C2 O1 C8 CONECT O1 1 C7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 CL1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C26 CONECT C13 3 C8 C12 H13 CONECT CL1 1 C10 CONECT O2 2 C1 C15 CONECT C15 4 O2 C16 H15 H15A CONECT C16 3 C15 O3 N1 CONECT O3 1 C16 CONECT N1 3 C16 C17 HN1 CONECT C17 3 N1 C18 C22 CONECT C18 3 C17 C23 C19 CONECT C23 4 C18 H23 H23A H23B CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N3 3 C14 S HN3 CONECT C14 3 N3 C24 O6 CONECT C24 4 C14 C25 H24 H24A CONECT S 4 C20 N3 O4 O5 CONECT O4 1 S CONECT C25 4 C24 H25 H25A H25B CONECT O6 1 C14 CONECT O5 1 S CONECT C26 2 C12 N2 CONECT N2 1 C26 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN1 1 N1 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN3 1 N3 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET GWI 59 HETNAM GWI N-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]p HETNAM 2 GWI henoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamid HETNAM 3 GWI e FORMUL GWI C26 H21 Cl2 N3 O6 S1 RESIDUE GWJ 51 CONECT C1 3 C2 C6 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C6 3 C1 C5 H6 CONECT C4 3 C3 C5 CL CONECT C5 3 C6 C4 H5 CONECT CL 1 C4 CONECT C7 3 C2 O1 C8 CONECT O1 1 C7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 CL1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C26 CONECT C13 3 C8 C12 H13 CONECT CL1 1 C10 CONECT O2 2 C1 C15 CONECT C15 4 O2 C16 H15 H15A CONECT C16 3 C15 O3 N1 CONECT O3 1 C16 CONECT N1 3 C16 C17 HN1 CONECT C17 3 N1 C18 C22 CONECT C18 3 C17 C23 C19 CONECT C23 4 C18 H23 H23A H23B CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N3 3 S HN3 HN3A CONECT S 4 C20 N3 O4 O5 CONECT O4 1 S CONECT O5 1 S CONECT C26 2 C12 N2 CONECT N2 1 C26 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN1 1 N1 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN3 1 N3 CONECT HN3A 1 N3 END HET GWJ 51 HETNAM GWJ 2-{4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy HETNAM 2 GWJ }-N-(2-methyl-4-sulfamoylphenyl)acetamide FORMUL GWJ C23 H17 Cl2 N3 O5 S1 RESIDUE GX1 45 CONECT OP2 1 P CONECT P 4 OP2 N4 O5' OP1 CONECT S 2 C8' HS CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT N4 3 P C7' HN4 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C7' 4 N4 C8' H7' H7'A CONECT C8' 4 S C7' H8' H8'A CONECT OP1 2 P HOP1 CONECT HS 1 S CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT HOP1 1 OP1 END HET GX1 45 HETNAM GX1 2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosp HETNAM 2 GX1 horyl}guanosine FORMUL GX1 C12 H19 N6 O6 P1 S1 RESIDUE GXL 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 HA CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 HB CONECT O2 2 C2 H2 CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HB 1 O1 CONECT H2 1 O2 CONECT HC 1 O3 CONECT HD 1 O4 CONECT H6 1 O6 END HET GXL 24 HETNAM GXL ALPHA-L-GALACTOPYRANOSE FORMUL GXL C6 H12 O6 RESIDUE GXP 16 CONECT O 1 C CONECT C 3 O C1 H1 CONECT C1 4 C O1 C2 H2 CONECT O1 2 C1 H3 CONECT C2 4 C1 C3 H4 H8 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 O3 O4 CONECT O3 1 C4 CONECT O4 2 C4 H7 CONECT H1 1 C CONECT H2 1 C1 CONECT H3 1 O1 CONECT H4 1 C2 CONECT H7 1 O4 CONECT O2 1 C3 CONECT H8 1 C2 END HET GXP 16 HETNAM GXP (4S)-4-hydroxy-2,5-dioxopentanoic acid FORMUL GXP C5 H6 O5 RESIDUE GXS 16 CONECT O 1 C CONECT C 3 O C1 H1 CONECT C1 4 C O1 C2 H2 CONECT O1 2 C1 H3 CONECT C2 4 C1 C3 H4 H8 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 O3 O4 CONECT O3 2 C4 H7 CONECT O4 1 C4 CONECT H1 1 C CONECT H2 1 C1 CONECT H3 1 O1 CONECT H4 1 C2 CONECT H7 1 O3 CONECT O2 1 C3 CONECT H8 1 C2 END HET GXS 16 HETNAM GXS (4R)-4-hydroxy-2,5-dioxopentanoic acid FORMUL GXS C5 H6 O5 RESIDUE GXT 6 CONECT O1 1 C1 CONECT C1 3 O1 C H1 CONECT C 3 C1 O H2 CONECT O 1 C CONECT H1 1 C1 CONECT H2 1 C END HET GXT 6 HETNAM GXT ethanedial FORMUL GXT C2 H2 O2 RESIDUE GXV 12 CONECT O2 2 C H1 CONECT C 4 O2 C1 H2 H3 CONECT C1 4 C O1 C2 H4 CONECT O1 2 C1 H5 CONECT C2 3 C1 O H6 CONECT O 1 C2 CONECT H1 1 O2 CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C1 CONECT H5 1 O1 CONECT H6 1 C2 END HET GXV 12 HETSYN GXV (2S)-2,3-dihydroxypropanal HETNAM GXV L-glyceraldehyde FORMUL GXV C3 H6 O3 RESIDUE GY3 45 CONECT O1 2 C2 C10 CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 N8 CONECT C5 3 N4 C6 O11 CONECT C6 4 C5 C7 C19 H6 CONECT C7 3 C6 N8 O12 CONECT N8 3 N4 C7 C9 CONECT C9 4 N8 C10 H9 H9A CONECT C10 4 O1 C9 H10 H10A CONECT O11 1 C5 CONECT O12 1 C7 CONECT C19 3 C6 C20 C24 CONECT C20 3 C19 C21 C28 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 H26 H26A CONECT C27 4 C22 H27 H27A H27B CONECT C28 4 C20 C29 H28 H28A CONECT C29 4 C28 H29 H29A H29B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET GY3 45 HETNAM GY3 8-(2-ethenyl-6-ethyl-4-methylphenyl)tetrahydro-7H-pyraz HETNAM 2 GY3 olo[1,2-d][1,4,5]oxadiazepine-7,9(8H)-dione FORMUL GY3 C18 H22 N2 O3 RESIDUE GYC 37 CONECT N 3 CA1 HN1 HN2 CONECT SG1 2 CB1 HG1 CONECT CB1 4 SG1 CA1 HB11 HB12 CONECT CA1 4 N CB1 C1 HA1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HG1 1 SG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA1 1 CA1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH END HET GYC 37 HETSYN GYC CHROMOPHORE (CYS-TYR-GLY) HETNAM GYC [(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZ HETNAM 2 GYC YLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL GYC C14 H15 N3 O4 S1 RESIDUE GYM 55 CONECT O21 2 C20 H21 CONECT C20 4 O21 C18 H20 H22 CONECT C18 4 C20 O19 C17 H18 CONECT O19 2 C18 H19 CONECT C17 4 C18 O2 H17 H71 CONECT O2 2 C17 C1 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H23 H24 CONECT C3 4 C2 C4 H33 H34 CONECT C4 4 C3 C5 H43 H44 CONECT C5 4 C4 C6 H53 H54 CONECT C6 4 C5 C7 H63 H64 CONECT C7 4 C6 C8 H73 H74 CONECT C8 4 C7 C9 H83 H84 CONECT C9 4 C8 C10 H93 H94 CONECT C10 4 C9 C11 HA1 HA2 CONECT C11 4 C10 C12 HA3 HA4 CONECT C12 4 C11 C13 HA5 HA6 CONECT C13 4 C12 C14 HA7 HA8 CONECT C14 4 C13 H40 H41 H42 CONECT H21 1 O21 CONECT H17 1 C17 CONECT H71 1 C17 CONECT H18 1 C18 CONECT H19 1 O19 CONECT H20 1 C20 CONECT H22 1 C20 CONECT H23 1 C2 CONECT H24 1 C2 CONECT H33 1 C3 CONECT H34 1 C3 CONECT H43 1 C4 CONECT H44 1 C4 CONECT H53 1 C5 CONECT H54 1 C5 CONECT H63 1 C6 CONECT H64 1 C6 CONECT H73 1 C7 CONECT H74 1 C7 CONECT H83 1 C8 CONECT H84 1 C8 CONECT H93 1 C9 CONECT H94 1 C9 CONECT HA1 1 C10 CONECT HA2 1 C10 CONECT HA3 1 C11 CONECT HA4 1 C11 CONECT HA5 1 C12 CONECT HA6 1 C12 CONECT HA7 1 C13 CONECT HA8 1 C13 CONECT H40 1 C14 CONECT H41 1 C14 CONECT H42 1 C14 END HET GYM 55 HETNAM GYM (2R)-2,3-dihydroxypropyl tetradecanoate FORMUL GYM C17 H34 O4 RESIDUE GYN 84 CONECT O6 1 C5 CONECT C5 3 O6 O1 C4 CONECT O1 2 C5 C2 CONECT C2 4 O1 C3 C8 H2 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C5 C3 C7 H4 CONECT C7 4 C4 H71C H72C H73C CONECT C8 3 C2 C13 C9 CONECT C13 3 C8 C14 C12 CONECT C14 4 C13 H141 H142 H143 CONECT C12 4 C13 C27 C15 H12 CONECT C27 4 C12 C10 C32 C28 CONECT C10 4 C27 C9 H101 H102 CONECT C9 4 C8 C10 H91C H92C CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C19 C17 CONECT C19 4 C16 H191 H192 H193 CONECT C17 4 C16 O20 C18 H17 CONECT O20 2 C17 H20 CONECT C18 4 C17 C21 H181 H182 CONECT C21 4 C18 C43 H211 H212 CONECT C43 4 C21 C47 O43 H43 CONECT C47 4 C43 C48 H471 H472 CONECT C48 4 C47 C49 C37 H48 CONECT C49 4 C48 H491 H492 H493 CONECT O43 2 C43 C37 CONECT C37 4 C48 O43 C36 H37 CONECT C36 3 C37 C38 C35 CONECT C38 4 C36 H381 H382 H383 CONECT C35 3 C36 C34 H35 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 3 C27 C33 N31 CONECT N31 2 C32 C30 CONECT C30 4 N31 C46 H301 H302 CONECT C46 4 C30 C28 H461 H462 CONECT C28 4 C27 C46 H281 H282 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H20 1 O20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H43 1 C43 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H35 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H461 1 C46 CONECT H462 1 C46 END HET GYN 84 HETNAM GYN GYMNODIMINE A FORMUL GYN C32 H47 N1 O4 RESIDUE GYP 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT O1 2 C1 C7 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT HA 1 O2 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H6 1 O6 END HET GYP 27 HETSYN GYP ALPHA-METHYL-D-GLUCOPYRANOSIDE HETNAM GYP METHYL-ALPHA-D-GLUCOPYRANOSIDE FORMUL GYP C7 H14 O6 RESIDUE GYR 64 CONECT OBG 1 SAJ CONECT SAJ 4 OBG OBF CAK CAI CONECT OBF 1 SAJ CONECT CAK 3 SAJ CAR CAN CONECT CAR 3 CAK CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAK CAO HAN CONECT CAI 4 SAJ CAB HAI1 HAI2 CONECT CAB 3 CAI CAA CAC CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAA CAG CAE CONECT CAG 4 CAF HAG1 HAG2 HAG3 CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAC OAH CONECT CAC 3 CAB CAD HAC CONECT OAH 2 CAD CAL CONECT CAL 4 OAH CAM HAL1 HAL2 CONECT CAM 3 CAL CAS CAW CONECT CAS 3 CAM CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV CAX CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAM CAV HAW CONECT CAX 4 CAU NAY HAX1 HAX2 CONECT NAY 3 CAX CAZ CBC CONECT CAZ 4 NAY CBD CBA HAZ CONECT CBD 4 CAZ OBE HBD1 HBD2 CONECT OBE 2 CBD HBE CONECT CBA 4 CAZ CBB HBA1 HBA2 CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 4 NAY CBB HBC1 HBC2 CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAR 1 CAR CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAA 1 CAA CONECT HAC 1 CAC CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAE 1 CAE CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAS 1 CAS CONECT HAW 1 CAW CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAZ 1 CAZ CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBE 1 OBE CONECT HBB1 1 CBB CONECT HBB2 1 CBB END HET GYR 64 HETSYN GYR PF-543 HETNAM GYR {(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY HETNAM 2 GYR }METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL FORMUL GYR C27 H31 N1 O4 S1 RESIDUE GYS 37 CONECT N 3 CA1 HN1 HN2 CONECT OG1 2 CB1 HG1 CONECT CB1 4 OG1 CA1 HB11 HB12 CONECT CA1 4 N CB1 C1 HA1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 OG1 CONECT HB2 1 CB2 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET GYS 37 HETSYN GYS CHROMOPHORE (SER-TYR-GLY) HETNAM GYS [(4Z)-2-(1-AMINO-2-HYDROXYETHYL)-4-(4-HYDROXYBENZYLIDEN HETNAM 2 GYS E)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL GYS C14 H15 N3 O5 RESIDUE GYT 99 CONECT CBV 4 CBU HBV1 HBV2 HBV3 CONECT CBU 3 CBV OBW NBT CONECT OBW 1 CBU CONECT NBT 3 CBU CBS HBT CONECT CBS 4 NBT CBQ CBJ HBS CONECT CBQ 4 CBS OBR CBO HBQ CONECT OBR 2 CBQ HBR CONECT CBO 4 CBQ OBP CBL HBO CONECT OBP 2 CBO HBP CONECT CBL 4 CBO CBM OBK HBL CONECT CBM 4 CBL OBN HBM1 HBM2 CONECT OBN 2 CBM HBN CONECT OBK 2 CBL CBJ CONECT CBJ 4 CBS OBK OBI HBJ CONECT OBI 2 CBJ CAA CONECT CAA 3 OBI OAB NAC CONECT OAB 1 CAA CONECT NAC 3 CAA CAD HAC CONECT CAD 4 NAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE OAG HAF1 HAF2 CONECT OAG 2 CAF CAH CONECT CAH 4 OAG CAI HAH1 HAH2 CONECT CAI 4 CAH OAJ HAI1 HAI2 CONECT OAJ 2 CAI CAK CONECT CAK 4 OAJ CAL HAK1 HAK2 CONECT CAL 4 CAK OAM HAL1 HAL2 CONECT OAM 2 CAL CAN CONECT CAN 4 OAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO NAQ HAP1 HAP2 CONECT NAQ 3 CAP CAR HAQ CONECT CAR 3 NAQ OAS O1 CONECT OAS 1 CAR CONECT O1 2 CAR C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C1 C3 N2 H2 CONECT N2 3 C2 CAX HC CONECT CAX 3 N2 CAZ OAY CONECT CAZ 4 CAX HAZ1 HAZ2 HAZ3 CONECT OAY 1 CAX CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBV3 1 CBV CONECT HBT 1 NBT CONECT HBS 1 CBS CONECT HBQ 1 CBQ CONECT HBJ 1 CBJ CONECT HBR 1 OBR CONECT HBO 1 CBO CONECT HBP 1 OBP CONECT HBL 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBN 1 OBN CONECT HAC 1 NAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ 1 NAQ CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT HC 1 N2 CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ END HET GYT 99 HETNAM GYT BIS-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYLOXYCARBO HETNAM 2 GYT NYL)-4,7,10-TRIOXA-1,13-TRIDECANEDIAMINE FORMUL GYT C28 H50 N4 O17 RESIDUE GYU 43 CONECT C1 3 O1A O1B NAC CONECT O1A 1 C1 CONECT O1B 2 C1 C15 CONECT C12 4 C13 NAC H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C5 4 N5 C6 C15 H5 CONECT N5 3 C5 C10 HA CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HB CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HC CONECT C15 4 O1B C5 O8 H15 CONECT O8 2 C15 C8 CONECT NAC 3 C1 C12 HAC CONECT C8 4 C7 O8 C9 H8 CONECT C9 4 C8 O9 H9C1 H9C2 CONECT O9 2 C9 H9 CONECT HAC 1 NAC CONECT H15 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H5 1 C5 CONECT HA 1 N5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HB 1 O6 CONECT H7 1 C7 CONECT HC 1 O7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9 1 O9 END HET GYU 43 HETNAM GYU 2-(ACETYLAMINO)-2-DEOXY-1-O-(PROPYLCARBAMOYL)-ALPHA-D-G HETNAM 2 GYU LUCOPYRANOSE FORMUL GYU C12 H22 N2 O7 RESIDUE GYV 34 CONECT ND3 3 C1 HD31 HD32 CONECT C1 3 ND3 O1A O1B CONECT O1A 1 C1 CONECT O1B 2 C1 C15 CONECT C15 4 O1B O8 C5 H15 CONECT O8 2 C15 C8 CONECT C8 4 O8 C9 C7 H8 CONECT C9 4 C8 O9 H91C H92C CONECT O9 2 C9 H9 CONECT C7 4 C8 O7 C6 H7 CONECT O7 2 C7 HA CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HB CONECT C5 4 C15 C6 N5 H5 CONECT N5 3 C5 C10 HC CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT HD31 1 ND3 CONECT HD32 1 ND3 CONECT H15 1 C15 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H7 1 C7 CONECT H9 1 O9 CONECT HA 1 O7 CONECT H6 1 C6 CONECT HB 1 O6 CONECT HC 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET GYV 34 HETNAM GYV 2-(ACETYLAMINO)-1-O-CARBAMOYL-2-DEOXY-ALPHA-D-GLUCOPYRA HETNAM 2 GYV NOSE FORMUL GYV C9 H16 N2 O7 RESIDUE GZ2 22 CONECT O13 1 C11 CONECT C11 3 O13 C12 C10 CONECT C12 3 C11 C7 H12 CONECT C7 3 C12 C8 N6 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C11 C9 H10 H10A CONECT N6 3 C7 C5 HN6 CONECT C5 3 N6 N4 N1 CONECT N4 2 C5 N3 CONECT N3 2 N4 N2 CONECT N2 2 N3 N1 CONECT N1 3 C5 N2 HN1 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN6 1 N6 CONECT HN1 1 N1 END HET GZ2 22 HETNAM GZ2 3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one FORMUL GZ2 C7 H9 N5 O1 RESIDUE GZ3 17 CONECT CAI 3 OAB OAD CAH CONECT OAB 1 CAI CONECT OAD 2 CAI HAD CONECT CAH 3 CAI CAA CAG CONECT CAA 4 CAH HAA1 HAA2 HAA3 CONECT CAG 3 CAH PAJ HAG CONECT PAJ 4 CAG OAE OAF OAC CONECT OAE 2 PAJ HAE CONECT OAF 2 PAJ HAF CONECT OAC 1 PAJ CONECT HAE 1 OAE CONECT HAF 1 OAF CONECT HAG 1 CAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD 1 OAD END HET GZ3 17 HETNAM GZ3 (E)-2-METHYL-3-PHOSPHONOACRYLATE FORMUL GZ3 C4 H7 O5 P1 RESIDUE GZC 50 CONECT NAA 3 CAB HNAA HNAB CONECT CAB 3 NAA NAC NAM CONECT NAC 3 CAB CAD HNAC CONECT CAD 3 NAC CAE CAN CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAP HAF CONECT CAG 3 CAH CAS HAG CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH NAJ CAU CONECT NAJ 3 CAI CAK HNAJ CONECT CAK 3 NAJ NAL NAV CONECT NAL 3 CAK HNAL HNAD CONECT NAM 2 CAB HNAM CONECT CAN 3 CAD CAO HAN CONECT CAO 3 CAN CAP CAW CONECT CAP 3 CAF CAO OAQ CONECT OAQ 2 CAP HOAQ CONECT OAR 2 CAS HOAR CONECT CAS 3 CAG OAR CAT CONECT CAT 3 CAS CAU CBB CONECT CAU 3 CAI CAT HAU CONECT NAV 2 CAK HNAV CONECT CAW 3 CAO NAX HAW CONECT NAX 2 CAW CAY CONECT CAY 4 NAX CAZ HAY HAYA CONECT CAZ 4 CAY NBA HAZ HAZA CONECT NBA 2 CAZ CBB CONECT CBB 3 CAT NBA HBB CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HNAJ 1 NAJ CONECT HNAL 1 NAL CONECT HNAD 1 NAL CONECT HNAM 1 NAM CONECT HAN 1 CAN CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HAU 1 CAU CONECT HNAV 1 NAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBB 1 CBB END HET GZC 50 HETNAM GZC N,N'''-{ethane-1,2-diylbis[nitrilo(E)methylylidene(4-hy HETNAM 2 GZC droxybenzene-3,1-diyl)]}diguanidine FORMUL GZC C18 H22 N8 O2 RESIDUE GZL 24 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 C4 O3 H31 CONECT C4 4 C3 C5 O4 H41 CONECT C5 4 C4 C6 O5 H51 CONECT O1 2 C1 H1 CONECT O2 2 C2 H2 CONECT O3 2 C3 C6 CONECT O4 2 C4 H4 CONECT C6 4 C5 O3 O6 H61 CONECT O5 2 C5 H5 CONECT O6 2 C6 H6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H1 1 O1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H2 1 O2 CONECT H41 1 C4 CONECT H4 1 O4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H5 1 O5 CONECT H6 1 O6 END HET GZL 24 HETNAM GZL BETA-D-GALACTOFURANOSE FORMUL GZL C6 H12 O6 RESIDUE GZZ 66 CONECT NH1 2 CZ1 HHN1 CONECT NH2 3 CZ1 HH21 HH22 CONECT CZ1 3 NH1 NH2 NE1 CONECT NE1 3 CZ1 C1 HN1E CONECT C1 4 NE1 C2 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 N9 HC81 HC82 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 NE2 H171 H172 CONECT NE2 3 C17 CZ2 HN2E CONECT CZ2 3 NE2 NH3 NH4 CONECT NH3 3 CZ2 HH31 HH32 CONECT NH4 2 CZ2 HHN4 CONECT HHN1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HN1E 1 NE1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN2E 1 NE2 CONECT HH31 1 NH3 CONECT HH32 1 NH3 CONECT HHN4 1 NH4 END HET GZZ 66 HETSYN GZZ GUAZATINE HETNAM GZZ N-{8-[(8-{[(E)-AMINO(IMINO)METHYL]AMINO}OCTYL)AMINO]OCT HETNAM 2 GZZ YL}GUANIDINE FORMUL GZZ C18 H41 N7 RESIDUE H 1 END HET H 1 HETNAM H ETNAM H HYDROGEN ATOM FORMUL H H1 RESIDUE H01 78 CONECT N1 3 C11 C14 HN1 CONECT C11 3 N1 C12 C45 CONECT C12 3 C11 C13 S1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C13 3 C12 C14 C26 CONECT C15 3 C14 C21 H15 CONECT C14 3 N1 C13 C15 CONECT C16 4 C23 H161 H162 H163 CONECT O3 2 S1 HO3 CONECT O4 2 S2 HO4 CONECT C21 3 C15 C22 N2 CONECT C22 3 C21 C23 S2 CONECT C23 3 C16 C22 C24 CONECT C24 3 C23 C25 N2 CONECT C25 3 C24 C31 H25 CONECT C26 4 C13 H261 H262 H263 CONECT O41 1 C49 CONECT C49 3 O41 O42 C48 CONECT O42 2 C49 HO42 CONECT C48 4 C49 C47 H481 H482 CONECT C47 4 C48 C33 H471 H472 CONECT C33 3 C47 C32 C34 CONECT C32 3 C33 C46 C31 CONECT C46 4 C32 H461 H462 H463 CONECT C31 3 C25 C32 N3 CONECT N3 3 C31 C34 HN3 CONECT C34 3 C33 N3 C35 CONECT C35 3 C34 C41 H35 CONECT C41 3 C35 N4 C42 CONECT N4 3 C41 C44 HN4 CONECT C42 3 C41 C37 C43 CONECT C37 4 C42 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O32 O31 CONECT O32 2 C39 HO32 CONECT O31 1 C39 CONECT C43 3 C42 C36 C44 CONECT C36 4 C43 H361 H362 H363 CONECT C44 3 N4 C43 C45 CONECT C45 3 C11 C44 H45 CONECT S1 4 C12 O1 O2 O3 CONECT N2 3 C21 C24 HN2 CONECT S2 4 O4 C22 O5 O6 CONECT O5 1 S2 CONECT O6 1 S2 CONECT HN1 1 N1 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO42 1 O42 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HN3 1 N3 CONECT H35 1 C35 CONECT HN4 1 N4 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HO32 1 O32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H45 1 C45 CONECT HN2 1 N2 END HET H01 78 HETSYN H01 3,3'-(3,7,12,17-TETRAMETHYL-8,13-DISULFO-22,24-DIHYDROP HETSYN 2 H01 ORPHYRIN-2,18-DIYL)DIPROPANOIC ACID HETNAM H01 PROTOPORPHYRIN IX 2,4-DISULFONIC ACID FORMUL H01 C30 H32 N4 O10 S2 RESIDUE H02 85 CONECT CBA 4 CAA HBA1 HBA2 HBA3 CONECT CAA 4 CBA C3A HAA1 HAA2 CONECT C3A 3 CAA C2A C4A CONECT C2A 3 C3A CMA C1A CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT C1A 3 C2A CHA NA CONECT CHA 3 C1A C4D HHA CONECT NA 3 C1A C4A HNA CONECT C4A 3 C3A NA CHB CONECT CHB 3 C4A C1B HHB CONECT C1B 3 CHB NB C2B CONECT NB 3 C1B CCB C4B CONECT CCB 4 NB HCB1 HCB2 HCB3 CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C2B CAB C4B CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT C4B 3 NB C3B CHC CONECT CHC 3 C4B C1C HHC CONECT C1C 3 CHC NC C2C CONECT NC 3 C1C C4C HNC CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C2C CAC C4C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CGC 3 CBC O1C O2C CONECT O1C 2 CGC HO1C CONECT O2C 1 CGC CONECT C4C 3 NC C3C CHD CONECT CHD 3 C4C C1D HHD CONECT C1D 3 CHD ND C2D CONECT ND 3 C1D C4D HND CONECT C4D 3 CHA ND C3D CONECT C3D 3 C4D CMD C2D CONECT CMD 4 C3D HMD1 HMD2 HMD3 CONECT C2D 3 C1D C3D CAD CONECT CAD 4 C2D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD HO1D CONECT O2D 1 CGD CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HHA 1 CHA CONECT HNA 1 NA CONECT HHB 1 CHB CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCB3 1 CCB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HHC 1 CHC CONECT HNC 1 NC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HO1C 1 O1C CONECT HHD 1 CHD CONECT HND 1 ND CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HO1D 1 O1D END HET H02 85 HETSYN H02 3,3'-(7,12-DIETHYL-3,8,13,17,22-PENTAMETHYL-22,24-DIHYD HETSYN 2 H02 ROPORPHYRIN-2,18-DIYL)DIPROPANOIC ACID HETNAM H02 N-METHYL PROTOPORPHYRIN IX 2,4-DISULFONIC ACID FORMUL H02 C35 H42 N4 O4 RESIDUE H05 30 CONECT C1 3 N2 N3 C8 CONECT N2 3 C1 N4 C5 CONECT N3 2 C1 C7 CONECT N4 2 N2 C7 CONECT C5 3 N2 N6 C12 CONECT N6 2 C5 C9 CONECT C7 3 N3 N4 N10 CONECT C8 3 C1 C9 C11 CONECT C9 3 N6 C8 C13 CONECT N10 3 C7 HN10 HN1A CONECT C11 3 C8 C15 H11 CONECT C12 4 C5 C14 H12 H12A CONECT C13 3 C9 C16 H13 CONECT C14 4 C12 C17 H14 H14A CONECT C15 3 C11 C16 H15 CONECT C16 3 C13 C15 H16 CONECT C17 4 C14 H17 H17A H17B CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET H05 30 HETNAM H05 5-propyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine FORMUL H05 C12 H13 N5 RESIDUE H06 33 CONECT O 1 C7 CONECT C1 3 N1 C2 N2 CONECT N1 2 C1 HN1 CONECT C2 3 C1 C3 C14 CONECT N2 3 C1 HN2 HN2A CONECT C3 3 C2 C4 H3 CONECT N3 2 N4 C6 CONECT C4 3 C3 C5 H4 CONECT N4 3 N3 C7 HN4 CONECT C5 3 C4 C6 C13 CONECT N5 2 C9 C10 CONECT C6 3 N3 C5 H6 CONECT C7 3 O N4 C8 CONECT C8 3 C7 C9 C12 CONECT C9 3 N5 C8 H9 CONECT C10 3 N5 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C8 C11 H12 CONECT C13 3 C5 C14 H13 CONECT C14 3 C2 C13 H14 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET H06 33 HETNAM H06 (E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide FORMUL H06 C14 H13 N5 O1 RESIDUE H07 48 CONECT CL1 1 C12 CONECT C12 3 CL1 C11 C13 CONECT C11 3 C12 C10 H1 CONECT C10 3 C11 C9 H2 CONECT C13 3 C12 C14 H3 CONECT C14 3 C13 C9 H4 CONECT C9 3 C10 C14 S2 CONECT S2 2 C9 C8 CONECT C8 3 S2 N7 N9 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H5 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H7 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 C2' O4' H8 CONECT C2' 4 C1' O2' C3' H9 CONECT O2' 2 C2' C6' CONECT C6' 4 O2' H10 H11 H12 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H13 CONECT C3' 4 C2' C4' O3' H14 CONECT O3' 2 C3' P CONECT C5' 4 C4' O5' H15 H16 CONECT O5' 2 C5' P CONECT P 4 O3' O5' O1P O2P CONECT O1P 2 P H17 CONECT O2P 1 P CONECT H1 1 C11 CONECT H2 1 C10 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 N6 CONECT H6 1 N6 CONECT H7 1 C2 CONECT H8 1 C1' CONECT H9 1 C2' CONECT H10 1 C6' CONECT H11 1 C6' CONECT H12 1 C6' CONECT H13 1 C4' CONECT H14 1 C3' CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 O1P END HET H07 48 HETNAM H07 (2S,4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfan HETNAM 2 H07 yl]-9H-purin-9-yl}-7-methoxytetrahydro-4H-furo[3,2-d][1 HETNAM 3 H07 ,3,2]dioxaphosphinin-2-ol 2-oxide FORMUL H07 C17 H17 Cl1 N5 O6 P1 S1 RESIDUE H0E 61 CONECT C22 3 C21 C23 H22 CONECT O1 2 C5 HO1 CONECT C15 4 C14 C16 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C20 3 C19 C21 H20 CONECT N1 2 C4 C3 CONECT S1 4 C8 O2 O3 N3 CONECT C16 4 C15 C17 N3 H16 CONECT C17 4 C16 O4 H17 H17A CONECT C11 3 C6 C10 N2 CONECT C5 4 O1 C4 C6 H5 CONECT C4 3 N1 C5 N2 CONECT C3 4 N1 C2 H3 H3A CONECT C6 3 C11 C5 C7 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C3 C1 C12 C24 CONECT C9 3 C8 C10 H9 CONECT C8 3 S1 C9 C7 CONECT C7 3 C6 C8 H7 CONECT C10 3 C11 C9 H10 CONECT N2 3 C11 C4 C12 CONECT C12 4 C2 N2 H12 H12A CONECT O2 1 S1 CONECT O3 1 S1 CONECT N3 3 S1 C16 C13 CONECT C13 4 C14 N3 H13 H13A CONECT O4 2 C17 C18 CONECT C18 3 O4 C19 C23 CONECT C19 3 C20 C18 H19 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C18 H23 CONECT C24 4 C2 H24 H24A H24B CONECT H22 1 C22 CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET H0E 61 HETNAM H0E (10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin HETNAM 2 H0E -1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol HETNAM 3 H0E -10-ol FORMUL H0E C24 H29 N3 O4 S1 RESIDUE H0K 45 CONECT O2 2 C19 H15 CONECT C19 3 O2 C18 C20 CONECT C18 3 C19 C17 H14 CONECT C17 3 C18 C16 H13 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C16 H17 CONECT C16 3 C17 C21 C13 CONECT C13 3 C16 C12 C14 CONECT C12 3 C13 C11 H10 CONECT C11 3 C12 C10 H9 CONECT C14 3 C13 C15 H11 CONECT C15 3 C14 C10 H12 CONECT C10 3 C11 C15 C9 CONECT C9 3 C10 C7 N2 CONECT C7 3 C9 C6 C8 CONECT C6 4 C7 C5 H7 H8 CONECT N2 3 C9 N1 H1 CONECT N1 2 N2 C8 CONECT C8 3 C7 N1 C22 CONECT C22 3 C8 C5 C23 CONECT C5 3 C6 C22 C4 CONECT C4 3 C5 C3 H6 CONECT C3 3 C4 C2 H5 CONECT C23 3 C22 C2 H18 CONECT C2 3 C3 C23 C1 CONECT C1 4 C2 O1 H3 H4 CONECT O1 2 C1 H2 CONECT H15 1 O2 CONECT H14 1 C18 CONECT H13 1 C17 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H10 1 C12 CONECT H9 1 C11 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H1 1 N2 CONECT H6 1 C4 CONECT H5 1 C3 CONECT H18 1 C23 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H2 1 O1 END HET H0K 45 HETNAM H0K 4'-[7-(hydroxymethyl)-2,4-dihydroindeno[1,2-c]pyrazol-3 HETNAM 2 H0K -yl]biphenyl-4-ol FORMUL H0K C23 H18 N2 O2 RESIDUE H0V 34 CONECT CAF 3 CAD CAN HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAE CAN HAG CONECT CAN 3 CAF CAG CAI CONECT CAI 4 CAN CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAQ HAJ1 HAJ2 CONECT CAQ 3 CAJ C5 CAH CONECT C5 3 CAQ C6 C4 CONECT C6 3 C5 NAB N1 CONECT NAB 3 C6 HAB1 HAB2 CONECT N1 2 C6 C2 CONECT C2 3 N1 NAA N3 CONECT NAA 3 C2 HAA1 HAA2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAM CONECT NAM 3 C4 CAH HAM CONECT CAH 3 CAQ NAM HAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH 1 CAH CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAM 1 NAM END HET H0V 34 HETNAM H0V 5-phenethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine FORMUL H0V C14 H15 N5 RESIDUE H0Y 48 CONECT O82 2 C28 H82 CONECT C28 3 O82 O81 C24 CONECT O81 1 C28 CONECT C24 3 C28 N23 C25 CONECT N23 2 C24 C22 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C22 H27 CONECT C22 3 N23 C27 C19 CONECT C19 3 C22 C20 C18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C21 C15 C17 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 C12 CONECT C12 3 C13 C17 N11 CONECT N11 2 C12 N10 CONECT N10 3 N11 C8 H10 CONECT C8 3 N10 S9 N7 CONECT S9 2 C8 C4 CONECT C4 3 S9 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT H82 1 O82 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H10 1 N10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 END HET H0Y 48 HETNAM H0Y 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-di HETNAM 2 H0Y hydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid FORMUL H0Y C23 H18 N4 O2 S1 RESIDUE H10 52 CONECT C1 4 O2 C18 C25 C26 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C17 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C15 CONECT C6 2 C5 C7 CONECT C7 2 C6 C8 CONECT C8 4 C7 N9 C14 H8 CONECT N9 3 C8 C10 O13 CONECT C10 3 N9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 HN12 HN1A CONECT O13 2 N9 HO13 CONECT C14 4 C8 H14 H14A H14B CONECT C15 3 C5 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C3 C16 H17 CONECT C18 4 C1 C19 H18 H18A CONECT C19 4 C18 C20 C24 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 C26 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C19 C23 H24 H24A CONECT C25 4 C1 C23 H25 H25A CONECT C26 4 C1 C21 H26 H26A CONECT H4 1 C4 CONECT H8 1 C8 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 END HET H10 52 HETNAM H10 1-hydroxy-1-[(2R)-4-{3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7 HETNAM 2 H10 ~]dec-1-yloxy]phenyl}but-3-yn-2-yl]urea FORMUL H10 C21 H26 N2 O3 RESIDUE H11 45 CONECT C4 3 N17 S N CONECT C5 4 C C3 H5 H5A CONECT C6 4 C H6 H6A H6B CONECT C7 4 C8 C9 N17 H7 CONECT C8 4 C7 C10 H8 H8A CONECT C10 4 C8 C11 H10 H10A CONECT C13 4 C12 C14 H13 H13A CONECT C15 4 C3 H15 H15A H15B CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C13 C11 H12 H12A CONECT C14 4 C13 C9 H14 H14A CONECT C9 4 C7 C14 H9 H9A CONECT N17 3 C4 C7 HN17 CONECT S 2 C4 C CONECT N 2 C4 C2 CONECT C2 3 N O C CONECT O 1 C2 CONECT C 4 C5 C6 S C2 CONECT C3 4 C5 C15 H3 H3A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN17 1 N17 CONECT H3 1 C3 CONECT H3A 1 C3 END HET H11 45 HETNAM H11 (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol- HETNAM 2 H11 4(5H)-one FORMUL H11 C15 H26 N2 O1 S1 RESIDUE H12 44 CONECT CA 4 CB CF O4 HA CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CA CE HF1 HF2 CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 O2 C5 CONECT O2 1 C6 CONECT C5 3 C6 C4 C11 CONECT C4 3 C5 O4 C3 CONECT O4 2 CA C4 CONECT C2 3 N1 C3 C10 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 CL CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT CL 1 C8 CONECT C11 4 C5 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET H12 44 HETNAM H12 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE FORMUL H12 C18 H22 Cl1 N1 O2 RESIDUE H13 66 CONECT O21 1 C21 CONECT C21 3 O21 N2 C22 CONECT N2 3 C21 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H1 H1A CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT O4 2 C4 HO4 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 H33 H33A H33B CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 END HET H13 66 HETNAM H13 N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]t HETNAM 2 H13 ridecanamide FORMUL H13 C23 H39 N1 O3 RESIDUE H14 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HXT 1 OXT CONECT HOB 1 OB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET H14 24 HETSYN H14 BETA-HYDROXY-PHENYLALANINE, THREO-BETA-HYDROXY-L-PHENYL HETSYN 2 H14 ALANINE, (BETAS)-BETA-HYDROXY-L-PHENYLALANINE, L-THREO- HETSYN 3 H14 3-PHENYLSERINE, L-THREO-BETA-PHENYLSERINE, 3-HYDROXY-L- HETSYN 4 H14 PHENYLALANINE HETNAM H14 (2S,3R)-BETA-HYDROXY-PHENYLALANINE FORMUL H14 C9 H11 N1 O3 RESIDUE H15 72 CONECT O21 1 C21 CONECT C21 3 O21 N2 C22 CONECT N2 3 C21 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H1 H1A CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT O4 2 C4 HO4 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 H35 H35A H35B CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET H15 72 HETNAM H15 N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]p HETNAM 2 H15 entadecanamide FORMUL H15 C25 H43 N1 O3 RESIDUE H16 44 CONECT CA 4 CB CF S4 HA CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CA CE HF1 HF2 CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 O2 C5 CONECT O2 1 C6 CONECT C5 3 C6 C4 C11 CONECT C4 3 C5 S4 C3 CONECT S4 2 CA C4 CONECT C2 3 N1 C3 C10 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 CL CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT CL 1 C8 CONECT C11 4 C5 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET H16 44 HETNAM H16 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)- HETNAM 2 H16 ONE FORMUL H16 C18 H22 Cl1 N1 O1 S1 RESIDUE H18 45 CONECT CA 4 CB CF S4 HA CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CA CE HF1 HF2 CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 O2 C5 CONECT O2 1 C6 CONECT C5 3 C6 C4 C11 CONECT C4 3 C5 S4 C3 CONECT S4 3 CA C4 OS CONECT C2 3 N1 C3 C10 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 CL CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT CL 1 C8 CONECT C11 4 C5 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT OS 1 S4 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET H18 45 HETNAM H18 6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)- HETNAM 2 H18 ONE FORMUL H18 C18 H22 Cl1 N1 O2 S1 RESIDUE H1D 33 CONECT O 2 C HO CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1A HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG C5 CONECT C5 4 SD C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 3 C3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 O1 HN1 CONECT O1 2 N1 HO1 CONECT HO 1 O CONECT HA 1 CA CONECT HN1A 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT HO1 1 O1 END HET H1D 33 HETNAM H1D (2S)-2-AMINO-4-[(2R,3S)-2,3-DIHYDROXY-3-N-HYDROXYCARBAM HETNAM 2 H1D OYL-PROPYLMERCAPTO]BUTYRIC ACID FORMUL H1D C8 H16 N2 O6 S1 RESIDUE H1I 71 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C1 C5 H6 CONECT N7 2 C5 C8 CONECT C8 3 N7 S9 N10 CONECT S9 2 C4 C8 CONECT N10 3 C8 N11 H10 CONECT N11 2 N10 C12 CONECT C12 3 N11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 C15 O18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O18 C19 CONECT O18 2 C14 C17 CONECT C19 3 C17 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 S25 CONECT C24 3 C19 C23 H24 CONECT S25 4 C23 O25 O26 N26 CONECT O25 1 S25 CONECT O26 1 S25 CONECT N26 3 S25 C27 H26 CONECT C27 3 N26 O27 C28 CONECT O27 1 C27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H26 1 N26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET H1I 71 HETNAM H1I N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)fur HETNAM 2 H1I an-2-yl)phenylsulfonyl)-6-phenylhexanamide FORMUL H1I C31 H30 N4 O4 S2 RESIDUE H1K 34 CONECT O1 1 C4 CONECT C4 3 O1 N2 N1 CONECT N2 3 C4 C5 H3 CONECT C5 3 N2 C8 N3 CONECT C8 3 C5 N4 H6 CONECT N4 2 C8 C7 CONECT C7 3 N4 C6 H5 CONECT C6 3 C7 N3 H4 CONECT N3 2 C5 C6 CONECT N1 3 C4 C3 H2 CONECT C3 3 N1 C2 C9 CONECT C2 3 C3 C1 H1 CONECT C9 3 C3 O2 C11 CONECT O2 2 C9 C10 CONECT C10 4 O2 H9 H7 H8 CONECT C11 3 C9 C12 H10 CONECT C12 3 C11 C1 O3 CONECT C1 3 C2 C12 CL CONECT CL 1 C1 CONECT O3 2 C12 C13 CONECT C13 4 O3 H12 H11 H13 CONECT H3 1 N2 CONECT H6 1 C8 CONECT H5 1 C7 CONECT H4 1 C6 CONECT H2 1 N1 CONECT H1 1 C2 CONECT H9 1 C10 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H10 1 C11 CONECT H12 1 C13 CONECT H11 1 C13 CONECT H13 1 C13 END HET H1K 34 HETNAM H1K 1-(5-chloro-2,4-dimethoxyphenyl)-3-pyrazin-2-ylurea FORMUL H1K C13 H13 Cl1 N4 O3 RESIDUE H1L 35 CONECT O1A 1 C1 CONECT C1 3 O1A O1B C2 CONECT O1B 2 C1 H1B CONECT C2 4 C1 C2A O2 H2 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C5 C7 O8 CONECT O8 2 C8 C9 CONECT C9 3 O8 N9 C14 CONECT N9 2 C9 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 4 C11 F1 F2 F3 CONECT F1 1 C12 CONECT F2 1 C12 CONECT F3 1 C12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C9 C13 CL1 CONECT CL1 1 C14 CONECT H1B 1 O1B CONECT H2 1 C2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 END HET H1L 35 HETSYN H1L HALOXYFOP INHIBITOR, R enantiomer HETNAM H1L (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ox HETNAM 2 H1L y}phenoxy)propanoic acid FORMUL H1L C15 H11 Cl1 F3 N1 O4 RESIDUE H1M 33 CONECT C9 4 O1 H9 H9A H9B CONECT O1 2 C9 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C7 C3 H2 CONECT C7 4 C2 C8 H7 H7A CONECT C8 4 C7 O8 H8 H8A CONECT O8 2 C8 HO8 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET H1M 33 HETNAM H1M methyl 2-deoxy-2-(2-hydroxyethyl)-alpha-D-mannopyranosi HETNAM 2 H1M de FORMUL H1M C9 H18 O6 RESIDUE H1N 69 CONECT CAJ 4 CAL NAI HAJ1 HAJ2 CONECT CAL 4 CAJ CAW HAL1 HAL2 CONECT CAW 4 CAL CAV HAW1 HAW2 CONECT CAV 4 CAW CAK HAV1 HAV2 CONECT CAK 4 CAV NAI HAK1 HAK2 CONECT NAI 3 CAJ CAK CAH CONECT CAH 4 NAI CAG HAH1 HAH2 CONECT CAG 3 CAH CAS CAF CONECT CAS 3 CAG CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CAQ HAE CONECT CAQ 3 CAR CAE NAP CONECT NAP 2 CAQ CAO CONECT CAO 3 NAP CAN CBD CONECT CAN 3 CAO CAM CAD CONECT CAM 3 CAN CAC HAM CONECT CAC 3 CAM CAA HAC CONECT CAA 3 CAC CAB HAA CONECT CAB 3 CAA CAD HAB CONECT CAD 3 CAN CAB HAD CONECT CBD 4 CAO CBC CBJ HC1 CONECT CBC 3 CBD CBB CBH CONECT CBB 3 CBC CBA HBB CONECT CBJ 3 CBD OBK NBI CONECT OBK 1 CBJ CONECT NBI 3 CBJ CBH HBI CONECT CBH 3 CBC NBI CBG CONECT CBG 3 CBH CBF HBG CONECT CBF 3 CBG CBA HBF CONECT CBA 3 CBB CBF NAZ CONECT NAZ 3 CBA SAY HAZ CONECT SAY 4 NAZ OBE OAU CAX CONECT OBE 1 SAY CONECT OAU 1 SAY CONECT CAX 4 SAY CAT HAX1 HAX2 CONECT CAT 4 CAX HAT1 HAT2 HAT3 CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAM 1 CAM CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HBB 1 CBB CONECT HBI 1 NBI CONECT HBG 1 CBG CONECT HBF 1 CBF CONECT HAZ 1 NAZ CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HC1 1 CBD END HET H1N 69 HETSYN H1N HESPERADIN HETNAM H1N N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL] HETNAM 2 H1N IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]ETHANESULFONAMI HETNAM 3 H1N DE FORMUL H1N C29 H32 N4 O3 S1 RESIDUE H1S 50 CONECT C1 4 C2 O3 C4 H1 CONECT C2 4 C1 O5 C6 H2 CONECT O3 2 C1 C7 CONECT C4 4 C1 C8 O9 H4 CONECT O5 2 C2 C10 CONECT C6 4 C2 O11 H61 H62 CONECT C7 4 O3 C12 O13 H7 CONECT C8 4 C4 C10 N14 H8 CONECT O9 2 C4 HO9 CONECT C10 4 O5 C8 O15 H10 CONECT O11 2 C6 S16 CONECT C12 4 C7 C17 O18 H12 CONECT O13 2 C7 C19 CONECT N14 3 C8 S20 H14 CONECT O15 2 C10 H15 CONECT S16 4 O11 O21 O22 O23 CONECT C17 4 C12 C24 O25 H17 CONECT O18 2 C12 S26 CONECT C19 3 O13 C24 C27 CONECT S20 4 N14 O28 O29 O30 CONECT O21 1 S16 CONECT O22 1 S16 CONECT O23 1 S16 CONECT C24 3 C17 C19 H24 CONECT O25 2 C17 H25 CONECT S26 4 O18 O31 O32 O33 CONECT C27 3 C19 O34 O35 CONECT O28 1 S20 CONECT O29 1 S20 CONECT O30 1 S20 CONECT O31 1 S26 CONECT O32 1 S26 CONECT O33 1 S26 CONECT O34 1 C27 CONECT O35 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 O15 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H25 1 O25 END HET H1S 50 HETNAM H1S HEPARIN DISACCHARIDE I-S FORMUL H1S C12 H15 N1 O19 S3 4- RESIDUE H20 44 CONECT CA 4 CB CF O4 HA CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CA CE HF1 HF2 CONECT N1 3 C6 C2 HN1 CONECT C6 3 N1 O2 C5 CONECT O2 1 C6 CONECT C5 3 C6 C4 C11 CONECT C4 3 C5 O4 C3 CONECT O4 2 CA C4 CONECT C2 3 N1 C3 C10 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 CL CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT CL 1 C8 CONECT C11 4 C5 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET H20 44 HETNAM H20 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ON HETNAM 2 H20 E FORMUL H20 C18 H22 Cl1 N1 O2 RESIDUE H21 46 CONECT F3 1 C17 CONECT C17 3 F3 C11 C16 CONECT C11 3 C17 C9 H11 CONECT C9 3 C11 N1 C26 CONECT N1 3 C9 C21 C8 CONECT C21 3 N1 C29 H21 CONECT C29 3 C21 C30 H29 CONECT C30 3 C29 C23 H30 CONECT C23 3 C30 C8 H23 CONECT C8 3 N1 C23 O25 CONECT O25 1 C8 CONECT C26 3 C9 C28 H26 CONECT C28 3 C26 C16 H28 CONECT C16 3 C17 C28 N15 CONECT N15 3 C16 C14 H15 CONECT C14 3 N15 O27 C22 CONECT O27 1 C14 CONECT C22 4 C14 N4 H221 H222 CONECT N4 3 C22 C20 N5 CONECT C20 3 N4 N2 H20 CONECT N7 3 C5 C1 H7 CONECT C5 3 N7 O24 C2 CONECT O24 1 C5 CONECT C2 3 C5 C12 S3 CONECT C12 3 C2 C19 H12 CONECT C19 3 C12 C10 H19 CONECT S3 2 C2 C10 CONECT C10 3 C19 S3 CL1 CONECT CL1 1 C10 CONECT N2 2 C20 C1 CONECT N5 2 N4 C1 CONECT C1 3 N7 N2 N5 CONECT H11 1 C11 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H15 1 N15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H20 1 C20 CONECT H7 1 N7 CONECT H12 1 C12 CONECT H19 1 C19 END HET H21 46 HETNAM H21 5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)ph HETNAM 2 H21 enyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene HETNAM 3 H21 -2-carboxamide FORMUL H21 C20 H14 Cl1 F1 N6 O3 S1 RESIDUE H22 52 CONECT F3 1 C17 CONECT C17 3 F3 C11 C16 CONECT C11 3 C17 C9 H11 CONECT C9 3 C11 N1 C26 CONECT N1 3 C9 C21 C8 CONECT C21 3 N1 C29 H21 CONECT C29 3 C21 C30 H29 CONECT C30 3 C29 C23 H30 CONECT C23 3 C30 C8 H23 CONECT C8 3 N1 C23 O25 CONECT O25 1 C8 CONECT C26 3 C9 C28 H26 CONECT C28 3 C26 C16 H28 CONECT C16 3 C17 C28 N15 CONECT N15 3 C16 C14 H15 CONECT C14 3 N15 O27 C22 CONECT O27 1 C14 CONECT C22 4 C14 N4 H221 H222 CONECT N4 3 C22 C20 C31 CONECT C20 4 N4 C24 H201 H202 CONECT C24 4 C20 C34 N7 H24 CONECT C34 4 C24 C31 H341 H342 CONECT C31 4 N4 C34 H311 H312 CONECT N7 3 C24 C5 H7 CONECT C5 3 N7 O24 C2 CONECT O24 1 C5 CONECT C2 3 C5 C12 S3 CONECT C12 3 C2 C19 H12 CONECT C19 3 C12 C10 H19 CONECT S3 2 C2 C10 CONECT C10 3 C19 S3 CL1 CONECT CL1 1 C10 CONECT H11 1 C11 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H15 1 N15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H24 1 C24 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H7 1 N7 CONECT H12 1 C12 CONECT H19 1 C19 END HET H22 52 HETNAM H22 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)- HETNAM 2 H22 yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2 HETNAM 3 H22 -carboxamide FORMUL H22 C22 H20 Cl1 F1 N4 O3 S1 RESIDUE H23 49 CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT CAI 4 CAA CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR PAT PAU OAD CONECT PAT 4 CAS OAE OAF OAB CONECT OAE 2 PAT HOAE CONECT OAF 1 PAT CONECT OAB 2 PAT HOAB CONECT PAU 4 CAS OAG OAH OAC CONECT OAG 1 PAU CONECT OAH 2 PAU HOAH CONECT OAC 2 PAU HOAC CONECT OAD 2 CAS HOAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HOAE 1 OAE CONECT HOAB 1 OAB CONECT HOAH 1 OAH CONECT HOAC 1 OAC CONECT HOAD 1 OAD END HET H23 49 HETNAM H23 (1-HYDROXYDODECANE-1,1-DIYL)BIS(PHOSPHONIC ACID) FORMUL H23 C12 H28 O7 P2 RESIDUE H24 45 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H8 CONECT C9 3 C7 C10 C26 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C26 CONECT C14 4 C13 C15 C18 N25 CONECT C15 4 C14 H151 H152 H153 CONECT C18 4 C14 C19 H181 H182 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C23 CONECT C22 4 N21 H221 H222 H223 CONECT C23 3 N21 N24 N25 CONECT N24 3 C23 H241 H242 CONECT N25 2 C14 C23 CONECT C26 3 C9 C13 H26 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H26 1 C26 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 N24 CONECT H242 1 N24 END HET H24 45 HETNAM H24 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5 HETNAM 2 H24 ,6-dihydropyrimidin-4(3H)-one FORMUL H24 C19 H21 N3 O2 RESIDUE H25 53 CONECT F3 1 C17 CONECT C17 3 F3 C11 C16 CONECT C11 3 C17 C9 H11 CONECT C9 3 C11 N1 C26 CONECT N1 3 C9 C21 C8 CONECT C21 3 N1 C29 H21 CONECT C29 3 C21 C30 H29 CONECT C30 3 C29 C23 H30 CONECT C23 3 C30 C8 H23 CONECT C8 3 N1 C23 O25 CONECT O25 1 C8 CONECT C26 3 C9 C28 H26 CONECT C28 3 C26 C16 H28 CONECT C16 3 C17 C28 N15 CONECT N15 3 C16 C14 H15 CONECT C14 3 N15 O27 C22 CONECT O27 1 C14 CONECT C22 4 C14 N4 H221 H222 CONECT N4 3 C22 C31 C20 CONECT C31 4 N4 C34 H311 H312 CONECT C34 4 C31 O33 C6 H34 CONECT O33 2 C34 H33 CONECT C20 4 N4 C6 H201 H202 CONECT C6 4 C34 C20 N7 H6 CONECT N7 3 C6 C5 H7 CONECT C5 3 N7 O24 C2 CONECT O24 1 C5 CONECT C2 3 C5 C12 S3 CONECT C12 3 C2 C19 H12 CONECT C19 3 C12 C10 H19 CONECT S3 2 C2 C10 CONECT C10 3 C19 S3 CL1 CONECT CL1 1 C10 CONECT H11 1 C11 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H15 1 N15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H6 1 C6 CONECT H34 1 C34 CONECT H33 1 O33 CONECT H7 1 N7 CONECT H12 1 C12 CONECT H19 1 C19 END HET H25 53 HETNAM H25 5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-flu HETNAM 2 H25 oro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}- HETNAM 3 H25 4-hydroxy-pyrrolidin-3-yl)-amide FORMUL H25 C22 H20 Cl1 F1 N4 O4 S1 RESIDUE H26 32 CONECT OAD 1 PAT CONECT PAT 4 OAD OAE OAC CAJ CONECT OAE 2 PAT HOAE CONECT OAC 2 PAT HOAC CONECT CAJ 4 PAT CAH HAJ HAJA CONECT CAH 4 CAJ OAN HAH HAHA CONECT OAN 2 CAH CAG CONECT CAG 4 OAN CAI HAG HAGA CONECT CAI 4 CAG N9 HAI HAIA CONECT N9 3 CAI C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C4 3 N9 C5 N3 CONECT C5 3 N7 C4 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HOAE 1 OAE CONECT HOAC 1 OAC CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN1 1 N1 END HET H26 32 HETSYN H26 9-(2-phosphonoethoxyethyl)hypoxanthine HETNAM H26 {2-[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}pho HETNAM 2 H26 sphonic acid FORMUL H26 C9 H13 N4 O5 P1 RESIDUE H2A 60 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21A H22 CONECT C3 4 C2 C3' C4 H3 CONECT C3' 4 C3 O1 H3'1 H3'2 CONECT C4 4 C3 C4' N5 H4 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 1 C4' CONECT N5 3 C4 C6 C8 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 N5 C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 N21 H17 CONECT C18 3 C17 O19 O20 CONECT O19 1 C18 CONECT O20 1 C18 CONECT N21 3 C17 C22 H21 CONECT C22 3 N21 O23 C24 CONECT O23 1 C22 CONECT C24 4 C22 N25 H241 H242 CONECT N25 4 C24 H251 H252 H253 CONECT O1 2 C3' C1 CONECT C1 3 O1 O2 C26 CONECT O2 1 C1 CONECT C26 4 C1 H261 H262 H263 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H21 1 N21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H253 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET H2A 60 HETNAM H2A (6R,7R)-3-[(ACETYLOXY)METHYL]-7-{[(6S)-6-(GLYCYLAMINO)- HETNAM 2 H2A 7-OXIDO-7-OXOHEPTANOYL]AMINO}-8-OXO-5-THIA-1-AZABICYCLO HETNAM 3 H2A [4.2.0]OCTANE-2-CARBOXYLATE FORMUL H2A C19 H27 N4 O9 S1 1- RESIDUE H2B 30 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H22 H21 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 2 C4A C6 CONECT N8 3 C8A C7 H8 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 N8 C6 H71 H72 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 H9O1 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 H113 H112 H111 CONECT O10 2 C10 H1O1 CONECT H22 1 N2 CONECT H21 1 N2 CONECT H8 1 N8 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H9O1 1 O9 CONECT H10 1 C10 CONECT H113 1 C11 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H1O1 1 O10 END HET H2B 30 HETSYN H2B QUINONOID 7,8-TETRAHYDROBIOPTERIN HETNAM H2B 2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDI HETNAM 2 H2B N-4-ONE FORMUL H2B C9 H13 N5 O3 RESIDUE H2K 40 CONECT N6 1 C15 CONECT C15 2 N6 C13 CONECT C13 3 C15 N4 C14 CONECT N4 2 C13 C12 CONECT C12 3 N4 C11 H13 CONECT C14 3 C13 N5 H14 CONECT N5 2 C14 C11 CONECT C11 3 C12 N5 N3 CONECT N3 3 C11 C10 H12 CONECT C10 3 N3 O2 N2 CONECT O2 1 C10 CONECT N2 3 C10 C9 H11 CONECT C9 3 N2 C16 C4 CONECT C16 3 C9 C1 H15 CONECT C1 3 C16 CL C2 CONECT CL 1 C1 CONECT C4 3 C9 C3 O1 CONECT C3 3 C4 C2 H2 CONECT C2 3 C1 C3 H1 CONECT O1 2 C4 C5 CONECT C5 4 O1 C8 C6 H3 CONECT C8 4 C5 N1 H9 H10 CONECT N1 3 C8 C7 H8 CONECT C7 4 N1 C6 H6 H7 CONECT C6 4 C5 C7 H4 H5 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H12 1 N3 CONECT H11 1 N2 CONECT H15 1 C16 CONECT H2 1 C3 CONECT H1 1 C2 CONECT H3 1 C5 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H8 1 N1 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H4 1 C6 CONECT H5 1 C6 END HET H2K 40 HETNAM H2K 1-{5-chloro-2-[(3R)-pyrrolidin-3-yloxy]phenyl}-3-(5-cya HETNAM 2 H2K nopyrazin-2-yl)urea FORMUL H2K C16 H15 Cl1 N6 O2 RESIDUE H2P 32 CONECT C1 4 C2 C7 O1 O5 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 C1 H71 H72 H73 CONECT O1 2 C1 P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT P 4 O1 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET H2P 32 HETNAM H2P HEPTULOSE-2-PHOSPHATE FORMUL H2P C7 H15 O9 P1 RESIDUE H2S 3 CONECT S 2 HS1 HS2 CONECT HS1 1 S CONECT HS2 1 S END HET H2S 3 HETSYN H2S HYDROGEN SULFIDE HETNAM H2S HYDROSULFURIC ACID FORMUL H2S H2 S1 RESIDUE H2U 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C1' 4 O4' C2' N1 H1' CONECT C2' 4 C3' C1' O2' H2' CONECT O2' 2 C2' HO2' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET H2U 36 HETNAM H2U 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE FORMUL H2U C9 H15 N2 O9 P1 RESIDUE H2V 52 CONECT C 4 C1 H HA HB CONECT N 3 C5 C6 HN CONECT O 2 P C3 CONECT P 4 O O1 O2 O3 CONECT S 2 C10 C11 CONECT C1 4 C C2 C3 C4 CONECT N1 3 C8 C9 HN1 CONECT O1 2 P HO1 CONECT C2 4 C1 H2 H2A H2B CONECT N2 3 C12 HN2 H24 CONECT O2 1 P CONECT C3 4 O C1 H3 H3A CONECT O3 2 P HO3 CONECT C4 4 C1 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 N C4 O5 CONECT O5 1 C5 CONECT C6 4 N C7 H6 H6A CONECT O6 1 C8 CONECT C7 4 C6 C8 H7 H7A CONECT O7 1 C11 CONECT C8 3 N1 O6 C7 CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 S C9 H10 H10A CONECT C11 3 S O7 C12 CONECT C12 4 N2 C11 H12 H26 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H24 1 N2 CONECT H12 1 C12 CONECT H26 1 C12 END HET H2V 52 HETSYN H2V S-glycyl-4'-phosphopantetheine HETNAM H2V S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b HETNAM 2 H2V utanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate FORMUL H2V C13 H26 N3 O8 P1 S1 RESIDUE H33 21 CONECT N1 3 C2 C6 C15 CONECT C2 3 N1 C3 O20 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 N5 N9 CONECT N5 3 C4 C6 C11 CONECT C6 3 N1 N5 O19 CONECT N7 3 C3 C8 H7 CONECT C8 3 N7 N9 CL CONECT N9 2 C4 C8 CONECT C11 4 N5 H111 H112 H113 CONECT C15 4 N1 H151 H152 H153 CONECT O19 1 C6 CONECT O20 1 C2 CONECT CL 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET H33 21 HETNAM H33 8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE FORMUL H33 C7 H7 Cl1 N4 O2 RESIDUE H34 56 CONECT CAN 4 CBC CAT HAN1 HAN2 CONECT CBC 4 CAN CAP CAY HBC CONECT CAP 4 CBC CBB HAP1 HAP2 CONECT CAY 3 CBC CAV CAX CONECT CAV 3 CAY NAA CBA CONECT NAA 3 CAV HAA1 HAA2 CONECT CBA 3 CAV CAF CAZ CONECT CAF 3 CBA CAE HAF CONECT CAE 3 CAF CAU HAE CONECT CAU 3 CAE CL1 CAG CONECT CL1 1 CAU CONECT CAG 3 CAU CAZ HAG CONECT CAZ 3 CBA CAG NAS CONECT NAS 2 CAZ CAX CONECT CAX 3 CAY NAS CAO CONECT CAO 4 CAX CBB HAO1 HAO2 CONECT CBB 4 CAP CAO CAD HBB CONECT CAD 3 CBB CAT HAD CONECT CAT 3 CAN CAD CAL CONECT CAL 4 CAT CAJ HAL1 HAL2 CONECT CAJ 4 CAL CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAM HAK1 HAK2 CONECT CAM 4 CAK NBD HAM1 HAM2 CONECT NBD 3 CAM CAH NAR CONECT CAH 3 NBD CAW HAH CONECT NAR 2 NBD NAQ CONECT NAQ 2 NAR CAW CONECT CAW 3 CAH NAQ CAI CONECT CAI 4 CAW OAB HAI1 HAI2 CONECT OAB 2 CAI HAB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HBC 1 CBC CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HBB 1 CBB CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAD 1 CAD CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAH 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAB 1 OAB END HET H34 56 HETNAM H34 (1-{4-[(7S,11S)-12-AMINO-3-CHLORO-6,7,10,11-TETRAHYDRO- HETNAM 2 H34 7,11-METHANOCYCLOOCTA[B]QUINOLIN-9-YL]BUTYL}-1H-1,2,3-T HETNAM 3 H34 RIAZOL-4-YL)METHANOL FORMUL H34 C23 H26 Cl1 N5 O1 RESIDUE H35 25 CONECT CAM 3 CAO CAK HAM CONECT CAO 3 CAM CAN HAO CONECT CAN 3 CAO OAL HAN CONECT OAL 2 CAN CAK CONECT CAK 3 CAM OAL CAP CONECT CAP 4 CAK N6 HAP1 HAP2 CONECT N6 3 CAP C6 H6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT H6 1 N6 CONECT H2 1 C2 CONECT H7 1 N7 CONECT H8 1 C8 END HET H35 25 HETNAM H35 N-(FURAN-2-YLMETHYL)-7H-PURIN-6-AMINE FORMUL H35 C10 H9 N5 O1 RESIDUE H36 54 CONECT N28 2 C26 H1 CONECT C26 3 N28 C25 N27 CONECT C25 3 C26 S21 C24 CONECT S21 2 C25 C22 CONECT C22 3 S21 C23 H2 CONECT C23 3 C22 C24 H3 CONECT C24 3 C25 C23 H4 CONECT N27 3 C26 C31 H5 CONECT C31 3 N27 C36 C32 CONECT C36 3 C31 C35 H6 CONECT C32 3 C31 C33 H7 CONECT C33 3 C32 C34 H8 CONECT C34 3 C33 C35 H9 CONECT C35 3 C36 C34 O37 CONECT O37 2 C35 C38 CONECT C38 4 O37 C18 H10 H11 CONECT C18 4 C38 O17 H12 H13 CONECT O17 2 C18 C15 CONECT C15 3 O17 C14 C16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H15 CONECT C12 3 C13 C11 H16 CONECT C16 3 C15 C11 H17 CONECT C11 3 C12 C16 N07 CONECT N07 3 C11 C06 H18 CONECT C06 3 N07 N08 C05 CONECT N08 2 C06 H19 CONECT C05 3 C06 S01 C04 CONECT S01 2 C05 C02 CONECT C02 3 S01 C03 H20 CONECT C03 3 C02 C04 H21 CONECT C04 3 C05 C03 H22 CONECT H1 1 N28 CONECT H2 1 C22 CONECT H3 1 C23 CONECT H4 1 C24 CONECT H5 1 N27 CONECT H6 1 C36 CONECT H7 1 C32 CONECT H8 1 C33 CONECT H9 1 C34 CONECT H10 1 C38 CONECT H11 1 C38 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C14 CONECT H15 1 C13 CONECT H16 1 C12 CONECT H17 1 C16 CONECT H18 1 N07 CONECT H19 1 N08 CONECT H20 1 C02 CONECT H21 1 C03 CONECT H22 1 C04 END HET H36 54 HETNAM H36 N,N'-[ethane-1,2-diylbis(oxybenzene-3,1-diyl)]dithiophe HETNAM 2 H36 ne-2-carboximidamide FORMUL H36 C24 H22 N4 O2 S2 RESIDUE H37 68 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 HN1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 HZ1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 C3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG2 HB2 HB2A CONECT CG2 4 CB2 CD HG2 HG2A CONECT CD 4 CG2 NE HD HDA CONECT NE 3 CD CZ2 HNE CONECT CZ2 3 NE NH2 NH1 CONECT NH2 3 CZ2 HNH2 HNHA CONECT NH1 2 CZ2 HNH1 CONECT C3 4 C2 CL1 H3 H3A CONECT CL1 1 C3 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT HNH1 1 NH1 CONECT H3 1 C3 CONECT H3A 1 C3 END HET H37 68 HETSYN H37 FFRCK HETNAM H37 D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxo HETNAM 2 H37 hexan-3-yl]-L-phenylalaninamide FORMUL H37 C25 H33 Cl1 N6 O3 RESIDUE H38 46 CONECT N26 2 C26 H1 CONECT C26 3 N26 C25 N27 CONECT C25 3 C26 S21 C24 CONECT S21 2 C25 C22 CONECT C22 3 S21 C23 H2 CONECT C23 3 C22 C24 H3 CONECT C24 3 C25 C23 H4 CONECT N27 3 C26 C31 H5 CONECT C31 3 N27 C36 C32 CONECT C36 3 C31 C35 H6 CONECT C32 3 C31 C33 H7 CONECT C33 3 C32 C34 H8 CONECT C34 3 C33 C35 H9 CONECT C35 3 C36 C34 C15 CONECT C15 3 C35 C14 C16 CONECT C14 3 C15 C13 H10 CONECT C13 3 C14 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C16 3 C15 C11 H13 CONECT C11 3 C12 C16 N07 CONECT N07 3 C11 C06 H14 CONECT C06 3 N07 N06 C05 CONECT N06 2 C06 H15 CONECT C05 3 C06 S01 C04 CONECT S01 2 C05 C02 CONECT C02 3 S01 C03 H16 CONECT C03 3 C02 C04 H17 CONECT C04 3 C05 C03 H18 CONECT H1 1 N26 CONECT H2 1 C22 CONECT H3 1 C23 CONECT H4 1 C24 CONECT H5 1 N27 CONECT H6 1 C36 CONECT H7 1 C32 CONECT H8 1 C33 CONECT H9 1 C34 CONECT H10 1 C14 CONECT H11 1 C13 CONECT H12 1 C12 CONECT H13 1 C16 CONECT H14 1 N07 CONECT H15 1 N06 CONECT H16 1 C02 CONECT H17 1 C03 CONECT H18 1 C04 END HET H38 46 HETNAM H38 N,N'-biphenyl-3,3'-diyldithiophene-2-carboximidamide FORMUL H38 C22 H18 N4 S2 RESIDUE H39 54 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 C9 H2 CONECT C3 3 C4 C8 H3 CONECT C4 3 C3 N22 H4 CONECT C5 3 C8 N22 H5 CONECT C6 3 C7 C10 C11 CONECT C7 3 C1 C6 C17 CONECT C8 3 C3 C5 C16 CONECT C9 3 C2 C10 O27 CONECT C10 3 C6 C9 O28 CONECT C11 3 C6 O24 O25 CONECT C12 3 C16 N23 O26 CONECT C13 4 O27 O28 H13 H13A CONECT C14 4 C20 H14 H14A H14B CONECT C15 4 C20 H15 H15A H15B CONECT C16 4 C8 C12 H16 H16A CONECT C17 4 C7 C21 H17 H17A CONECT C18 4 C20 C21 H18 H18A CONECT C19 4 C21 N23 H19 H19A CONECT C20 4 C14 C15 C18 H20 CONECT C21 4 C17 C18 C19 H21 CONECT N22 3 C4 C5 HN22 CONECT N23 3 C12 C19 HN23 CONECT O24 2 C11 HO24 CONECT O25 1 C11 CONECT O26 1 C12 CONECT O27 2 C9 C13 CONECT O28 2 C10 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN23 1 N23 CONECT HO24 1 O24 CONECT HN22 1 N22 END HET H39 54 HETNAM H39 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl HETNAM 2 H39 }pentyl]-1,3-benzodioxole-4-carboxylic acid FORMUL H39 C21 H26 N2 O5 RESIDUE H3K 43 CONECT N6 1 C17 CONECT C17 2 N6 C15 CONECT C15 3 C17 N4 C16 CONECT N4 2 C15 C14 CONECT C14 3 N4 C13 H16 CONECT C16 3 C15 N5 H17 CONECT N5 2 C16 C13 CONECT C13 3 C14 N5 N3 CONECT N3 3 C13 C12 H15 CONECT C12 3 N3 O2 N2 CONECT O2 1 C12 CONECT N2 3 C12 C11 H14 CONECT C11 3 N2 C10 C6 CONECT C10 3 C11 C9 H13 CONECT C9 3 C10 BR C8 CONECT BR 1 C9 CONECT C8 3 C9 C7 H12 CONECT C7 3 C8 C6 H11 CONECT C6 3 C11 C7 N1 CONECT N1 3 C6 C4 C5 CONECT C4 4 N1 C3 H7 H8 CONECT C3 4 C4 C2 H6 H5 CONECT C2 4 C3 C1 H4 H3 CONECT C5 4 N1 C1 H10 H9 CONECT C1 4 C2 C5 O1 H1 CONECT O1 2 C1 H2 CONECT H16 1 C14 CONECT H17 1 C16 CONECT H15 1 N3 CONECT H14 1 N2 CONECT H13 1 C10 CONECT H12 1 C8 CONECT H11 1 C7 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H6 1 C3 CONECT H5 1 C3 CONECT H4 1 C2 CONECT H3 1 C2 CONECT H10 1 C5 CONECT H9 1 C5 CONECT H1 1 C1 CONECT H2 1 O1 END HET H3K 43 HETNAM H3K 1-{5-bromo-2-[(3R)-3-hydroxypiperidin-1-yl]phenyl}-3-(5 HETNAM 2 H3K -cyanopyrazin-2-yl)urea FORMUL H3K C17 H17 Br1 N6 O2 RESIDUE H3M 14 CONECT O1 1 C1 CONECT C1 3 O1 C4 O2 CONECT C4 3 C1 C5 C3 CONECT C5 4 C4 H2 H3 H4 CONECT C3 3 C4 C2 H5 CONECT C2 4 C3 O2 O3 H7 CONECT O2 2 C1 C2 CONECT O3 2 C2 H8 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C3 CONECT H7 1 C2 CONECT H8 1 O3 END HET H3M 14 HETNAM H3M (5R)-5-hydroxy-3-methylfuran-2(5H)-one FORMUL H3M C5 H6 O3 RESIDUE H3P 27 CONECT OAA 2 CAP HOAA CONECT CAP 3 OAA CAL CAT CONECT CAL 3 CAP CLAC CAI CONECT CLAC 1 CAL CONECT CAI 3 CAL CAN HAI CONECT CAN 3 CAI CLAE CAR CONECT CLAE 1 CAN CONECT CAR 3 CAN CLAG CAT CONECT CLAG 1 CAR CONECT CAT 3 CAP CAR CAK CONECT CAK 4 CAT CAU HAK HAKA CONECT CAU 3 CAK CAS CAQ CONECT CAS 3 CAU CLAH CAO CONECT CLAH 1 CAS CONECT CAO 3 CAS CLAF CAJ CONECT CLAF 1 CAO CONECT CAJ 3 CAO CAM HAJ CONECT CAM 3 CAJ CLAD CAQ CONECT CLAD 1 CAM CONECT CAQ 3 CAU CAM OAB CONECT OAB 2 CAQ HOAB CONECT HOAA 1 OAA CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAJ 1 CAJ CONECT HOAB 1 OAB END HET H3P 27 HETNAM H3P 2,2'-methanediylbis(3,4,6-trichlorophenol) FORMUL H3P C13 H6 Cl6 O2 RESIDUE H3R 22 CONECT C1 3 C2 C3 N3 CONECT C2 4 C1 H21C H22C H23C CONECT C3 3 C1 C12 H3 CONECT C7 3 C9 C4 H7 CONECT C8 3 C10 C4 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C9 C10 H11 CONECT C12 3 C3 N13 C4 CONECT N13 3 C12 N3 H13 CONECT C4 3 C7 C8 C12 CONECT N3 2 C1 N13 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 N13 END HET H3R 22 HETNAM H3R 5-METHYL-3-PHENYL-1H-PYRAZOLE FORMUL H3R C10 H10 N2 RESIDUE H3S 47 CONECT C1 4 C2 O3 C4 H1 CONECT C2 4 C1 O5 C6 H2 CONECT O3 2 C1 C7 CONECT C4 4 C1 C8 O9 H4 CONECT O5 2 C2 C10 CONECT C6 4 C2 O11 H61 H62 CONECT C7 4 O3 C12 O13 H7 CONECT C8 4 C4 C10 N14 H8 CONECT O9 2 C4 HO9 CONECT C10 4 O5 C8 O15 H10 CONECT O11 2 C6 H11 CONECT C12 4 C7 C17 O18 H12 CONECT O13 2 C7 C19 CONECT N14 3 C8 S20 H14 CONECT O15 2 C10 H15 CONECT C17 4 C12 C24 O25 H17 CONECT O18 2 C12 S26 CONECT C19 3 O13 C24 C27 CONECT S20 4 N14 O28 O29 O30 CONECT C24 3 C17 C19 H24 CONECT O25 2 C17 H25 CONECT S26 4 O18 O31 O32 O33 CONECT C27 3 C19 O34 O35 CONECT O28 1 S20 CONECT O29 1 S20 CONECT O30 1 S20 CONECT O31 1 S26 CONECT O32 1 S26 CONECT O33 1 S26 CONECT O34 1 C27 CONECT O35 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H15 1 O15 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H25 1 O25 END HET H3S 47 HETNAM H3S HEPARIN DISACCHARIDE III-S FORMUL H3S C12 H16 N1 O16 S2 3- RESIDUE H44 57 CONECT N26 2 C26 H1 CONECT C26 3 N26 C25 N27 CONECT C25 3 C26 S21 C24 CONECT S21 2 C25 C22 CONECT C22 3 S21 C23 H2 CONECT C23 3 C22 C24 H3 CONECT C24 3 C25 C23 H4 CONECT N27 3 C26 C31 H5 CONECT C31 3 N27 C36 C32 CONECT C36 3 C31 C35 H6 CONECT C35 3 C36 C34 H7 CONECT C34 3 C35 C33 C37 CONECT C33 3 C34 C32 H8 CONECT C32 3 C31 C33 H9 CONECT C37 4 C34 C38 H10 H11 CONECT C38 4 C37 N18 H12 H13 CONECT N18 3 C38 C17 H14 CONECT C17 4 N18 C15 H16 H17 CONECT C15 3 C17 C14 C16 CONECT C14 3 C15 C13 H18 CONECT C13 3 C14 C12 H19 CONECT C12 3 C13 C11 H20 CONECT C11 3 C12 C16 N07 CONECT C16 3 C15 C11 H21 CONECT N07 3 C11 C06 H22 CONECT C06 3 N07 N06 C05 CONECT N06 2 C06 H23 CONECT C05 3 C06 S01 C04 CONECT S01 2 C05 C02 CONECT C02 3 S01 C03 H24 CONECT C03 3 C02 C04 H25 CONECT C04 3 C05 C03 H26 CONECT H1 1 N26 CONECT H2 1 C22 CONECT H3 1 C23 CONECT H4 1 C24 CONECT H5 1 N27 CONECT H6 1 C36 CONECT H7 1 C35 CONECT H8 1 C33 CONECT H9 1 C32 CONECT H10 1 C37 CONECT H11 1 C37 CONECT H12 1 C38 CONECT H13 1 C38 CONECT H14 1 N18 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C14 CONECT H19 1 C13 CONECT H20 1 C12 CONECT H21 1 C16 CONECT H22 1 N07 CONECT H23 1 N06 CONECT H24 1 C02 CONECT H25 1 C03 CONECT H26 1 C04 END HET H44 57 HETNAM H44 N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benz HETNAM 2 H44 yl)amino]ethyl}phenyl)thiophene-2-carboximidamide FORMUL H44 C25 H25 N5 S2 RESIDUE H45 57 CONECT N26 2 C26 H1 CONECT C26 3 N26 C25 N27 CONECT C25 3 C26 S21 C24 CONECT S21 2 C25 C22 CONECT C22 3 S21 C23 H2 CONECT C23 3 C22 C24 H3 CONECT C24 3 C25 C23 H4 CONECT N27 3 C26 C31 H5 CONECT C31 3 N27 C36 C32 CONECT C36 3 C31 C35 H6 CONECT C35 3 C36 C34 C37 CONECT C34 3 C35 C33 H7 CONECT C33 3 C34 C32 H8 CONECT C32 3 C31 C33 H9 CONECT C37 4 C35 C38 H10 H11 CONECT C38 4 C37 N18 H12 H13 CONECT N18 3 C38 C17 H14 CONECT C17 4 N18 C15 H16 H17 CONECT C15 3 C17 C14 C16 CONECT C14 3 C15 C13 H18 CONECT C13 3 C14 C12 H19 CONECT C12 3 C13 C11 H20 CONECT C11 3 C12 C16 N07 CONECT C16 3 C15 C11 H21 CONECT N07 3 C11 C06 H22 CONECT C06 3 N07 N06 C05 CONECT N06 2 C06 H23 CONECT C05 3 C06 S01 C04 CONECT S01 2 C05 C02 CONECT C02 3 S01 C03 H24 CONECT C03 3 C02 C04 H25 CONECT C04 3 C05 C03 H26 CONECT H1 1 N26 CONECT H2 1 C22 CONECT H3 1 C23 CONECT H4 1 C24 CONECT H5 1 N27 CONECT H6 1 C36 CONECT H7 1 C34 CONECT H8 1 C33 CONECT H9 1 C32 CONECT H10 1 C37 CONECT H11 1 C37 CONECT H12 1 C38 CONECT H13 1 C38 CONECT H14 1 N18 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C14 CONECT H19 1 C13 CONECT H20 1 C12 CONECT H21 1 C16 CONECT H22 1 N07 CONECT H23 1 N06 CONECT H24 1 C02 CONECT H25 1 C03 CONECT H26 1 C04 END HET H45 57 HETNAM H45 N-(3-{2-[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benz HETNAM 2 H45 yl)amino]ethyl}phenyl)thiophene-2-carboximidamide FORMUL H45 C25 H25 N5 S2 RESIDUE H4B 32 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 3 C4A C6 HN5 CONECT N8 3 C8A C7 HN8 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 N8 C6 H71 H72 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 H111 H112 H113 CONECT O10 2 C10 HO0 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HN8 1 N8 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO0 1 O10 END HET H4B 32 HETNAM H4B 5,6,7,8-TETRAHYDROBIOPTERIN FORMUL H4B C9 H15 N5 O3 RESIDUE H4C 39 CONECT C 4 C1 H HA HB CONECT N 3 C5 C6 C8 CONECT S 2 C2 C5 CONECT CL 1 C16 CONECT C1 4 C C2 H1 H1A CONECT N1 3 N2 C6 HN1 CONECT C2 3 S C1 C3 CONECT N2 2 N1 C8 CONECT C3 3 C2 C4 H3 CONECT N3 2 C9 C10 CONECT C4 3 C3 C5 C10 CONECT C5 3 N S C4 CONECT C6 3 N N1 C7 CONECT C7 4 C6 H7 H7A H7B CONECT C8 3 N N2 C9 CONECT C9 4 N3 C8 H9 H9A CONECT C10 3 N3 C4 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 CL C11 C15 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET H4C 39 HETSYN H4C 7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-t HETSYN 2 H4C etraazatricyclo trideca-2(6),4,7,10,12-pentaene HETNAM H4C 4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3 HETNAM 2 H4C ,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium FORMUL H4C C17 H16 Cl1 N4 S1 1+ RESIDUE H4K 32 CONECT N4 1 C6 CONECT C6 2 N4 C4 CONECT C4 3 C6 N2 C5 CONECT N2 2 C4 C3 CONECT C3 3 N2 C2 H2 CONECT C5 3 C4 N3 H3 CONECT N3 2 C5 C2 CONECT C2 3 C3 N3 N1 CONECT N1 3 C2 C1 H1 CONECT C1 3 N1 O N5 CONECT O 1 C1 CONECT N5 3 C1 C7 H4 CONECT C7 3 N5 N6 C8 CONECT N6 2 C7 C15 CONECT C15 3 N6 C14 H10 CONECT C14 3 C15 C9 C13 CONECT C9 3 C14 C8 C10 CONECT C8 3 C7 C9 H5 CONECT C13 3 C14 C12 H9 CONECT C12 3 C13 C11 H8 CONECT C11 3 C12 C10 H7 CONECT C10 3 C9 C11 H6 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H1 1 N1 CONECT H4 1 N5 CONECT H10 1 C15 CONECT H5 1 C8 CONECT H9 1 C13 CONECT H8 1 C12 CONECT H7 1 C11 CONECT H6 1 C10 END HET H4K 32 HETNAM H4K 1-(5-cyanopyrazin-2-yl)-3-isoquinolin-3-ylurea FORMUL H4K C15 H10 N6 O1 RESIDUE H4M 99 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA21 HA22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 OH4 C4A CONECT OH4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C10 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 C7M N8 H7 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 C9M N10 H9 CONECT C9M 4 C9 H9M1 H9M2 H9M3 CONECT C10 4 N5 N10 H101 H102 CONECT N10 3 C9 C10 C14 CONECT C11 3 C12 C16 CX1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT CX1 4 C11 CX2 HX11 HX12 CONECT CX2 4 CX1 CX3 OX2 HX2 CONECT CX3 4 CX2 CX4 OX3 HX3 CONECT CX4 4 CX3 CX5 OX4 HX4 CONECT CX5 4 CX4 OX5 HX51 HX52 CONECT OX2 2 CX2 HOX2 CONECT OX3 2 CX3 HOX3 CONECT OX4 2 CX4 HOX4 CONECT OX5 2 CX5 C1J CONECT O5J 2 C5J PA CONECT C5J 4 O5J C4J H5J1 H5J2 CONECT C4J 4 C5J O4J C3J H4J CONECT O4J 2 C4J C1J CONECT C3J 4 C4J O3J C2J H3J CONECT O3J 2 C3J HOJ3 CONECT C2J 4 C3J O2J C1J H2J CONECT O2J 2 C2J HOJ2 CONECT C1J 4 OX5 O4J C2J H1J CONECT PA 4 O5J O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA CP1 CONECT CP1 4 O3A CP2 CP3 HP1 CONECT CP2 3 CP1 OP1 OP2 CONECT OP1 1 CP2 CONECT OP2 2 CP2 HP2 CONECT CP3 4 CP1 CP4 HP31 HP32 CONECT CP4 4 CP3 CP5 HP41 HP42 CONECT CP5 3 CP4 OP5 OPX CONECT OP5 1 CP5 CONECT OPX 2 CP5 HPX CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H9M3 1 C9M CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HX11 1 CX1 CONECT HX12 1 CX1 CONECT HX2 1 CX2 CONECT HX3 1 CX3 CONECT HX4 1 CX4 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT HOX2 1 OX2 CONECT HOX3 1 OX3 CONECT HOX4 1 OX4 CONECT H5J1 1 C5J CONECT H5J2 1 C5J CONECT H4J 1 C4J CONECT H3J 1 C3J CONECT HOJ3 1 O3J CONECT H2J 1 C2J CONECT HOJ2 1 O2J CONECT H1J 1 C1J CONECT H2A 1 O2A CONECT HP1 1 CP1 CONECT HP2 1 OP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HPX 1 OPX END HET H4M 99 HETNAM H4M 5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN FORMUL H4M C31 H45 N6 O16 P1 RESIDUE H4P 40 CONECT OA4 2 CA4 HA4 CONECT CA4 4 OA4 CA5 CA3 H1 CONECT CA5 4 CA4 OP4 HA51 HA52 CONECT OP4 2 CA5 PA CONECT PA 4 OP4 OP1 OP2 OP3 CONECT OP1 1 PA CONECT OP2 2 PA HP2 CONECT OP3 2 PA HP3 CONECT CA3 4 CA4 OA3 CA2 HA3 CONECT OA3 2 CA3 H2 CONECT CA2 4 CA3 OA2 CA1 HA2 CONECT OA2 2 CA2 H3 CONECT CA1 4 CA2 OA1 C3 HA1 CONECT OA1 2 CA1 H4 CONECT C3 4 CA1 N H31 H32 CONECT N 3 C3 C4 HN CONECT C4 4 N P H41 H42 CONECT P 4 C4 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT HA4 1 OA4 CONECT H1 1 CA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT HA3 1 CA3 CONECT H2 1 OA3 CONECT HA2 1 CA2 CONECT H3 1 OA2 CONECT HA1 1 CA1 CONECT H4 1 OA1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN 1 N CONECT H41 1 C4 CONECT H42 1 C4 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET H4P 40 HETNAM H4P 1-DEOXY-6-O-PHOSPHONO-1-[(PHOSPHONOMETHYL)AMINO]-L-THRE HETNAM 2 H4P O-HEXITOL FORMUL H4P C7 H19 N1 O11 P2 RESIDUE H4S 159 CONECT NAA 3 CAB CAE HNAA CONECT CAB 4 NAA CAC HAB HABA CONECT CAC 4 CAB CAD NAN HAC CONECT CAD 4 CAC CAP OAR HAD CONECT CAE 4 NAA CAF CAJ HAE CONECT CAF 4 CAE CAG OAK HAF CONECT CAG 4 CAF CAH OAL HAG CONECT CAH 4 CAG CAI OCG HAH CONECT CAI 4 CAH CAJ OAM HAI CONECT CAJ 4 CAE CAI HAJ HAJA CONECT OAK 2 CAF HOAK CONECT OAL 2 CAG HOAL CONECT OAM 2 CAI HOAM CONECT NAN 3 CAC CAO HNAN CONECT CAO 3 NAN OAQ CBH CONECT CAP 4 CAD OAS CAT HAP CONECT OAQ 1 CAO CONECT OAR 2 CAD HOAR CONECT OAS 2 CAP HOAS CONECT CAT 4 CAP CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD CBF HBE HBEA CONECT CBF 4 CBE CBG HBF HBFA CONECT CBG 4 CBF HBG HBGA HBGB CONECT CBH 4 CAO CBI HBH HBHA CONECT CBI 4 CBH CBJ HBI HBIA CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 4 CBP CBR HBQ HBQA CONECT CBR 4 CBQ CBS HBR HBRA CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 4 CBS CBU HBT HBTA CONECT CBU 4 CBT CBV HBU HBUA CONECT CBV 4 CBU CBW HBV HBVA CONECT CBW 4 CBV CBX HBW HBWA CONECT CBX 4 CBW CBY HBX HBXA CONECT CBY 4 CBX CBZ HBY HBYA CONECT CBZ 4 CBY CCA HBZ HBZA CONECT CCA 4 CBZ CCB HCA HCAA CONECT CCB 4 CCA CCC HCB HCBA CONECT CCC 4 CCB CCD HCC HCCA CONECT CCD 4 CCC CCE HCD HCDA CONECT CCE 4 CCD CCF HCE HCEA CONECT CCF 4 CCE HCF HCFA HCFB CONECT OCG 2 CAH HOCG CONECT HNAA 1 NAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HOAM 1 OAM CONECT HNAN 1 NAN CONECT HAP 1 CAP CONECT HOAR 1 OAR CONECT HOAS 1 OAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBGB 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCB 1 CCB CONECT HCBA 1 CCB CONECT HCC 1 CCC CONECT HCCA 1 CCC CONECT HCD 1 CCD CONECT HCDA 1 CCD CONECT HCE 1 CCE CONECT HCEA 1 CCE CONECT HCF 1 CCF CONECT HCFA 1 CCF CONECT HCFB 1 CCF CONECT HOCG 1 OCG END HET H4S 159 HETNAM H4S N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4, HETNAM 2 H4S 5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosan HETNAM 3 H4S amide FORMUL H4S C50 H100 N2 O7 RESIDUE H4W 57 CONECT F23 1 C23 CONECT C23 3 F23 C22 C24 CONECT C22 3 C23 C21 H1 CONECT C21 3 C22 C26 C14 CONECT C26 3 C21 C25 H2 CONECT C25 3 C26 C24 H3 CONECT C24 3 C23 C25 H4 CONECT C14 4 C21 C13 H5 H6 CONECT C13 4 C14 C12 H7 H8 CONECT C12 4 C13 C11 H9 H10 CONECT C11 4 C12 C10 H11 H12 CONECT C10 4 C11 O09 H13 H14 CONECT O09 2 C10 C3' CONECT C3' 4 O09 C2' C4' H15 CONECT C2' 4 C3' N1' H16 H17 CONECT N1' 3 C2' C5' H18 CONECT C5' 4 N1' C4' H20 H21 CONECT C4' 4 C3' C5' C08 H22 CONECT C08 4 C4' C06 H23 H24 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H25 H26 CONECT C03 3 C02 C04 H27 CONECT C04 3 C03 C07 C05 CONECT C07 4 C04 H28 H29 H30 CONECT C05 3 C06 C04 H31 CONECT H1 1 C22 CONECT H2 1 C26 CONECT H3 1 C25 CONECT H4 1 C24 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C3' CONECT H16 1 C2' CONECT H17 1 C2' CONECT H18 1 N1' CONECT H20 1 C5' CONECT H21 1 C5' CONECT H22 1 C4' CONECT H23 1 C08 CONECT H24 1 C08 CONECT H25 1 N02 CONECT H26 1 N02 CONECT H27 1 C03 CONECT H28 1 C07 CONECT H29 1 C07 CONECT H30 1 C07 CONECT H31 1 C05 END HET H4W 57 HETNAM H4W 6-{[(3R,4R)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin HETNAM 2 H4W -3-yl]methyl}-4-methylpyridin-2-amine FORMUL H4W C22 H30 F1 N3 O1 RESIDUE H4Z 100 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31A H32 CONECT C4 4 C3 O3 C30 H4 CONECT O3 2 C4 P1 CONECT P1 4 O3 O4 O5 O6 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 P1 C5 CONECT C5 4 O6 C6 H51 H52 CONECT C6 4 C5 O7 C29 H6 CONECT O7 2 C6 C7 CONECT C7 4 O7 O8 C28 H7 CONECT O8 2 C7 C8 CONECT C8 4 O8 C9 H81 H82 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 H1 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 H2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C27 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N1 C26 CONECT N1 3 C16 C17 HN1 CONECT C17 4 N1 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 N2 C24 H19 CONECT N2 3 C19 C20 C31 CONECT C20 3 N2 C21 C23 CONECT C21 3 C20 N3 N6 CONECT N3 2 C21 C22 CONECT C22 3 N3 N4 N5 CONECT N4 3 C22 HN41 HN42 CONECT N5 3 C22 C23 HN5 CONECT C23 3 C20 N5 O12 CONECT O12 1 C23 CONECT N6 3 C21 C24 HN6 CONECT C24 4 C19 N6 C25 H24 CONECT C25 4 C24 H251 H252 H253 CONECT C26 3 C16 C27 H26 CONECT C27 3 C13 C26 H27 CONECT C28 4 C7 O13 C29 H28 CONECT O13 2 C28 H13 CONECT C29 4 C6 C28 O14 H29 CONECT O14 2 C29 H3 CONECT C30 3 C4 O15 O16 CONECT O15 1 C30 CONECT O16 2 C30 H16 CONECT C31 3 N2 O17 H31 CONECT O17 1 C31 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H1 1 O10 CONECT H11 1 C11 CONECT H2 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN1 1 N1 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H13 1 O13 CONECT H29 1 C29 CONECT H3 1 O14 CONECT H16 1 O16 CONECT H31 1 C31 END HET H4Z 100 HETNAM H4Z 5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8-H HETNAM 2 H4Z EXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O-{ HETNAM 3 H4Z 5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL]PENTOFUR HETNAM 4 H4Z ANOSYL}PENTITOL FORMUL H4Z C31 H45 N6 O17 P1 RESIDUE H50 32 CONECT CAL 4 CAM CAU H1 H2 CONECT CAM 4 CAL CAU H3 H4 CONECT CAU 4 CAL CAM CAN CAS CONECT CAN 3 CAU OAB OAA CONECT OAB 1 CAN CONECT OAA 2 CAN H5 CONECT CAS 3 CAU CAJ CAH CONECT CAJ 3 CAS CAO H6 CONECT CAO 3 CAJ FAC CAT CONECT FAC 1 CAO CONECT CAH 3 CAS CAI H7 CONECT CAI 3 CAH CAT H8 CONECT CAT 3 CAO CAI CAR CONECT CAR 3 CAT CAK CAG CONECT CAK 3 CAR CAQ H9 CONECT CAQ 3 CAK CL1 CAP CONECT CL1 1 CAQ CONECT CAP 3 CAQ CL2 CAF CONECT CL2 1 CAP CONECT CAF 3 CAP CAG H10 CONECT CAG 3 CAR CAF H11 CONECT H1 1 CAL CONECT H2 1 CAL CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 OAA CONECT H6 1 CAJ CONECT H7 1 CAH CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAF CONECT H11 1 CAG END HET H50 32 HETNAM H50 1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropanecar HETNAM 2 H50 boxylic acid FORMUL H50 C16 H11 Cl2 F1 O2 RESIDUE H52 43 CONECT O1 1 S5 CONECT S5 4 O1 O2 N21 C5 CONECT O2 1 S5 CONECT N21 3 S5 C22 C27 CONECT C22 4 N21 C2M C23 H22 CONECT C2M 4 C22 H2M1 H2M2 H2M3 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 N21 C26 H271 H272 CONECT C5 3 S5 C10 C6 CONECT C10 3 C5 C4 C9 CONECT C4 3 C10 CM C3 CONECT CM 4 C4 HM1 HM2 HM3 CONECT C9 3 C10 C8 C1 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT C1 3 C9 N2 H1 CONECT N2 2 C1 C3 CONECT C3 3 C4 N2 H3 CONECT H22 1 C22 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 END HET H52 43 HETNAM H52 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMO HETNAM 2 H52 PIPERAZINE FORMUL H52 C16 H21 N3 O2 S1 RESIDUE H53 35 CONECT O5 2 C5 C1 CONECT C5 4 O5 C4 C6 H5 CONECT C4 4 C5 C3 O4 H4 CONECT C3 4 C4 C2 O3 H3 CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 O5 C2 C7 H1 CONECT C7 3 C1 C12 C8 CONECT C12 3 C7 O12 C11 CONECT O12 2 C12 HO12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 O9 C8 CONECT O9 2 C9 HO9 CONECT C8 3 C7 C9 H8 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO12 1 O12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO9 1 O9 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET H53 35 HETNAM H53 2-(2,5-DIHYDROXYPHENYL)-6-(HYDROXYMETHYL)OXANE-3,4,5-TR HETNAM 2 H53 IOL FORMUL H53 C12 H16 O7 RESIDUE H57 49 CONECT OAP 2 CAC H1 CONECT CAC 4 OAP CAB CAD H2 CONECT CAB 4 CAC CAO NAA H3 CONECT CAO 4 CAB H4 H5 H6 CONECT NAA 3 CAB CAE H7 CONECT CAE 4 NAA CAD CAF H9 CONECT CAD 4 CAC CAE OAQ H10 CONECT OAQ 2 CAD H11 CONECT CAF 4 CAE CAG H12 H251 CONECT CAG 4 CAF NAH H13 H26 CONECT NAH 3 CAG CAN H14 CONECT CAN 4 NAH CAJ H15 H16 CONECT CAJ 3 CAN CAK CAI CONECT CAK 3 CAJ CAL H17 CONECT CAL 3 CAK CAM H18 CONECT CAM 4 CAL CAI FE H19 CONECT CAI 3 CAJ CAM H20 CONECT CBJ 3 CBI CBK H21 CONECT CBI 3 CBJ CBM H22 CONECT CBM 3 CBI CBL H23 CONECT CBL 4 CBM CBK FE H24 CONECT CBK 3 CBJ CBL H25 CONECT FE 2 CAM CBL CONECT H1 1 OAP CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 CAO CONECT H7 1 NAA CONECT H9 1 CAE CONECT H10 1 CAD CONECT H11 1 OAQ CONECT H12 1 CAF CONECT H13 1 CAG CONECT H14 1 NAH CONECT H15 1 CAN CONECT H16 1 CAN CONECT H17 1 CAK CONECT H18 1 CAL CONECT H19 1 CAM CONECT H20 1 CAI CONECT H21 1 CBJ CONECT H22 1 CBI CONECT H23 1 CBM CONECT H24 1 CBL CONECT H25 1 CBK CONECT H251 1 CAF CONECT H26 1 CAG END HET H57 49 HETSYN H57 (2S,3S,4R,5S)-2-[N-(methylferrocene)]aminoethyl-5-methy HETSYN 2 H57 lpyrrolidine-3,4-diol HETNAM H57 (3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrr HETNAM 2 H57 olidin-2-yl]ethyl}amino)methyl]ferrocene FORMUL H57 C18 H26 Fe1 N2 O2 RESIDUE H58 55 CONECT OAP 2 CAC H1 CONECT CAC 4 OAP CAB CAD H2 CONECT CAB 4 CAC CAO NAA H3 CONECT CAO 4 CAB H4 H5 H6 CONECT NAA 3 CAB CAE H7 CONECT CAE 4 NAA CAD CAF H9 CONECT CAD 4 CAC CAE OAQ H10 CONECT OAQ 2 CAD H11 CONECT CAF 4 CAE CAG H12 H13 CONECT CAG 4 CAF NAH H14 H15 CONECT NAH 3 CAG CAP H16 CONECT CAN 4 CAQ CAJ H18 H291 CONECT CAQ 4 CAN CAP H19 H301 CONECT CAP 4 NAH CAQ H20 H21 CONECT CAJ 3 CAN CAK CAI CONECT CAK 3 CAJ CAL H22 CONECT CAL 4 CAK CAM FE H23 CONECT CAM 3 CAL CAI H24 CONECT CAI 3 CAJ CAM H25 CONECT CBJ 3 CBI CBK H26 CONECT CBI 3 CBJ CBM H27 CONECT CBM 3 CBI CBL H28 CONECT CBL 3 CBM CBK H29 CONECT CBK 4 CBJ CBL FE H30 CONECT FE 2 CAL CBK CONECT H1 1 OAP CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 CAO CONECT H7 1 NAA CONECT H9 1 CAE CONECT H10 1 CAD CONECT H11 1 OAQ CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 CAG CONECT H15 1 CAG CONECT H16 1 NAH CONECT H18 1 CAN CONECT H19 1 CAQ CONECT H20 1 CAP CONECT H21 1 CAP CONECT H22 1 CAK CONECT H23 1 CAL CONECT H24 1 CAM CONECT H25 1 CAI CONECT H26 1 CBJ CONECT H27 1 CBI CONECT H28 1 CBM CONECT H29 1 CBL CONECT H30 1 CBK CONECT H291 1 CAN CONECT H301 1 CAQ END HET H58 55 HETSYN H58 (2S,3S,4R,5S)-2-[N-(propylferrocene)]aminoethyl-5-methy HETSYN 2 H58 lpyrrolidine-3,4-diol HETNAM H58 (3alpha)-[3-({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpy HETNAM 2 H58 rrolidin-2-yl]ethyl}amino)propyl]ferrocene FORMUL H58 C20 H30 Fe1 N2 O2 RESIDUE H59 68 CONECT C1 3 C2 C6 C31 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C33 CONECT C4 3 C3 C5 F32 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C11 C18 CONECT C8 3 C7 C9 O29 CONECT C9 4 C8 N10 C34 H9 CONECT N10 3 C9 C11 C31 CONECT C11 3 C7 N10 O30 CONECT C12 3 C13 C17 S20 CONECT C13 3 C12 C14 N19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N24 CONECT C17 3 C12 C16 H17 CONECT C18 3 C7 N19 C21 CONECT N19 3 C13 C18 HN19 CONECT S20 4 C12 C21 O22 O23 CONECT C21 3 C18 S20 H21 CONECT O22 1 S20 CONECT O23 1 S20 CONECT N24 3 C16 S25 HN24 CONECT S25 4 N24 C26 O27 O28 CONECT C26 4 S25 H26 H26A H26B CONECT O27 1 S25 CONECT O28 1 S25 CONECT O29 2 C8 HO29 CONECT O30 1 C11 CONECT C31 4 C1 N10 H31 H31A CONECT F32 1 C4 CONECT C33 4 C3 H33 H33A H33B CONECT C34 4 C9 C35 C37 C38 CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 H36 H36A H36B CONECT C37 4 C34 H37 H37A H37B CONECT C38 4 C34 H38 H38A H38B CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN19 1 N19 CONECT H21 1 C21 CONECT HN24 1 N24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO29 1 O29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 END HET H59 68 HETNAM H59 N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylb HETNAM 2 H59 enzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1- HETNAM 3 H59 dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide FORMUL H59 C26 H30 F1 N3 O6 S2 RESIDUE H5K 36 CONECT N5 1 C13 CONECT C13 2 N5 C11 CONECT C11 3 C13 N3 C12 CONECT N3 2 C11 C10 CONECT C10 3 N3 C9 H7 CONECT C12 3 C11 N4 H8 CONECT N4 2 C12 C9 CONECT C9 3 C10 N4 N2 CONECT N2 3 C9 C8 H6 CONECT C8 3 N2 O3 N1 CONECT O3 1 C8 CONECT N1 3 C8 C7 H5 CONECT C7 3 N1 C6 C14 CONECT C6 3 C7 C5 H4 CONECT C14 3 C7 C15 H9 CONECT C15 3 C14 C16 H10 CONECT C16 3 C15 C5 C17 CONECT C5 3 C6 C16 C4 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C2 H2 CONECT C17 3 C16 C2 H11 CONECT C2 3 C3 C17 C1 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 H1 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H6 1 N2 CONECT H5 1 N1 CONECT H4 1 C6 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H3 1 C4 CONECT H2 1 C3 CONECT H11 1 C17 CONECT H1 1 O1 END HET H5K 36 HETNAM H5K 6-{[(5-cyanopyrazin-2-yl)carbamoyl]amino}naphthalene-2- HETNAM 2 H5K carboxylic acid FORMUL H5K C17 H11 N5 O3 RESIDUE H5M 21 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG OB HB CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG CD1 HD CONECT OB 2 CB HOB CONECT CD1 4 CD HD11 HD12 HD13 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 CD CONECT HOB 1 OB CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 END HET H5M 21 HETNAM H5M TRANS-3-HYDROXY-5-METHYLPROLINE FORMUL H5M C6 H11 N1 O3 RESIDUE H5P 30 CONECT C2 3 O2 N3 C1' CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 N5 CONECT O4 1 C4 CONECT N5 3 C4 C1' HN5 CONECT C1' 4 C2 N5 C2' O4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET H5P 30 HETNAM H5P HYDANTOCIDIN-5'-PHOSPHATE FORMUL H5P C7 H11 N2 O9 P1 RESIDUE H5S 69 CONECT C1 4 C5 N2 C24 H1 CONECT C3 3 C4 N2 O14 CONECT C4 3 C3 C5 C15 CONECT C5 3 C1 C4 O13 CONECT C6 4 C7 N2 H6 H6A CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C29 CONECT C10 3 C9 C11 F28 CONECT O13 2 C5 HO13 CONECT N2 3 C1 C3 C6 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O14 1 C3 CONECT C15 3 C4 N17 C19 CONECT S16 4 N17 C18 O22 O23 CONECT N17 2 C15 S16 CONECT C18 3 S16 C19 C30 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C31 H21 CONECT O22 1 S16 CONECT O23 1 S16 CONECT C24 4 C1 C25 C26 C27 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C24 H26 H26A H26B CONECT C27 4 C24 H27 H27A H27B CONECT F28 1 C10 CONECT C29 4 C9 H29 H29A H29B CONECT C30 3 C18 C31 C35 CONECT C31 3 C21 C30 C32 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT N34 3 C33 C35 S36 CONECT C35 4 C30 N34 H35 H35A CONECT S36 4 N34 O37 O38 C39 CONECT O37 1 S36 CONECT O38 1 S36 CONECT C39 4 S36 H39 H39A H39B CONECT H1 1 C1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT HO13 1 O13 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 END HET H5S 69 HETNAM H5S (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy HETNAM 2 H5S -3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydrois HETNAM 3 H5S othiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol HETNAM 4 H5S -2-one FORMUL H5S C27 H30 F1 N3 O6 S2 RESIDUE H5U 62 CONECT C1 3 C2 C5 C19 CONECT C2 3 C1 C3 O7 CONECT C3 4 C2 N4 C10 H3 CONECT N4 3 C3 C5 C8 CONECT C5 3 C1 N4 O6 CONECT O6 1 C5 CONECT O7 2 C2 HO7 CONECT C8 4 N4 C9 H8 H8A CONECT C9 3 C8 C25 C29 CONECT C10 4 C3 C22 C23 C24 CONECT C11 3 C12 C15 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C16 C31 CONECT C15 3 C11 C16 C19 CONECT C16 3 C14 C15 S17 CONECT S17 4 C16 N18 O20 O21 CONECT N18 2 S17 C19 CONECT C19 3 C1 C15 N18 CONECT O20 1 S17 CONECT O21 1 S17 CONECT C22 4 C10 H22 H22A H22B CONECT C23 4 C10 H23 H23A H23B CONECT C24 4 C10 H24 H24A H24B CONECT C25 3 C9 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 F30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C9 C28 H29 CONECT F30 1 C27 CONECT C31 4 C14 N32 H31 H31A CONECT N32 3 C31 S33 HN32 CONECT S33 4 N32 C34 O35 O36 CONECT C34 4 S33 H34 H34A H34B CONECT O35 1 S33 CONECT O36 1 S33 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN32 1 N32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET H5U 62 HETNAM H5U N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2 HETNAM 2 H5U -oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzis HETNAM 3 H5U othiazol-7-yl}methyl)methanesulfonamide FORMUL H5U C24 H26 F1 N3 O6 S2 RESIDUE H5W 52 CONECT F23 1 C23 CONECT C23 3 F23 C24 C22 CONECT C24 3 C23 C25 H1 CONECT C25 3 C24 C26 H2 CONECT C26 3 C25 C21 H3 CONECT C22 3 C23 C21 H4 CONECT C21 3 C26 C22 C13 CONECT C13 3 C21 C12 H5 CONECT C12 3 C13 C11 H6 CONECT C11 4 C12 C10 H7 H8 CONECT C10 4 C11 O09 H9 H10 CONECT O09 2 C10 C3' CONECT C3' 4 O09 C2' C4' H11 CONECT C2' 4 C3' N1' H12 H13 CONECT N1' 3 C2' C5' H14 CONECT C5' 4 N1' C4' H16 H17 CONECT C4' 4 C3' C5' C08 H18 CONECT C08 4 C4' C06 H19 H20 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H21 H22 CONECT C03 3 C02 C04 H23 CONECT C05 3 C06 C04 H24 CONECT C04 3 C03 C05 C07 CONECT C07 4 C04 H25 H26 H27 CONECT H1 1 C24 CONECT H2 1 C25 CONECT H3 1 C26 CONECT H4 1 C22 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C3' CONECT H12 1 C2' CONECT H13 1 C2' CONECT H14 1 N1' CONECT H16 1 C5' CONECT H17 1 C5' CONECT H18 1 C4' CONECT H19 1 C08 CONECT H20 1 C08 CONECT H21 1 N02 CONECT H22 1 N02 CONECT H23 1 C03 CONECT H24 1 C05 CONECT H25 1 C07 CONECT H26 1 C07 CONECT H27 1 C07 END HET H5W 52 HETNAM H5W 6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]ox HETNAM 2 H5W y}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL H5W C21 H26 F1 N3 O1 RESIDUE H64 49 CONECT C97 4 C95 H971 H972 H973 CONECT C95 4 C97 C96 N94 H95 CONECT C96 4 C95 H961 H962 H963 CONECT N94 3 C95 C93 H94 CONECT C93 4 N94 C92 H931 H932 CONECT C92 4 C93 C91 H921 H922 CONECT C91 4 C92 N9 H911 H912 CONECT N9 3 C91 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 S CONECT S 2 C8 C1' CONECT C1' 3 S C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' O3' C4' CONECT O3' 2 C5' C'2 CONECT C'2 4 O3' O1' H'21 H'22 CONECT O1' 2 C'2 C4' CONECT C4' 3 C5' O1' C3' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' BR CONECT BR 1 C2' CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H95 1 C95 CONECT H961 1 C96 CONECT H962 1 C96 CONECT H963 1 C96 CONECT H94 1 N94 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H6' 1 C6' CONECT H'21 1 C'2 CONECT H'22 1 C'2 CONECT H3' 1 C3' END HET H64 49 HETNAM H64 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPY HETNAM 2 H64 LAMINO-PROPYL)-ADENINE FORMUL H64 C18 H21 Br1 N6 O2 S1 RESIDUE H6K 34 CONECT N4 1 C6 CONECT C6 2 N4 C4 CONECT C4 3 C6 N2 C5 CONECT N2 2 C4 C3 CONECT C3 3 N2 C2 H3 CONECT C5 3 C4 N3 H4 CONECT N3 2 C5 C2 CONECT C2 3 C3 N3 N1 CONECT N1 3 C2 C1 H2 CONECT C1 3 N1 O N5 CONECT O 1 C1 CONECT N5 3 C1 C7 H5 CONECT C7 3 N5 N7 C8 CONECT N7 2 C7 N6 CONECT N6 3 N7 C9 H1 CONECT C9 3 N6 C8 C10 CONECT C8 3 C7 C9 H6 CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H11 CONECT C14 3 C15 C13 H10 CONECT C13 3 C14 C12 H9 CONECT C12 3 C13 C11 H8 CONECT C11 3 C10 C12 H7 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H2 1 N1 CONECT H5 1 N5 CONECT H1 1 N6 CONECT H6 1 C8 CONECT H11 1 C15 CONECT H10 1 C14 CONECT H9 1 C13 CONECT H8 1 C12 CONECT H7 1 C11 END HET H6K 34 HETNAM H6K 1-(5-cyanopyrazin-2-yl)-3-(5-phenyl-1H-pyrazol-3-yl)ure HETNAM 2 H6K a FORMUL H6K C15 H11 N7 O1 RESIDUE H6P 27 CONECT P13 4 O14 O15 O16 O29 CONECT O14 1 P13 CONECT O15 2 P13 HO15 CONECT O16 2 P13 P17 CONECT P17 4 O16 O18 O19 O20 CONECT O18 2 P17 HO18 CONECT O19 1 P17 CONECT O20 2 P17 HO20 CONECT C21 4 C30 H21 H21A H21B CONECT C27 3 C28 C30 H27 CONECT C28 4 C27 O29 H28 H28A CONECT O29 2 P13 C28 CONECT C30 3 C21 C27 C31 CONECT C31 4 C30 O33 H31 H31A CONECT O33 2 C31 HO33 CONECT HO15 1 O15 CONECT HO18 1 O18 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO33 1 O33 END HET H6P 27 HETNAM H6P (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphos HETNAM 2 H6P phate FORMUL H6P C5 H12 O8 P2 RESIDUE H70 21 CONECT CH 3 CR C3 CL2 CONECT CG 3 CD1 CD2 CR CONECT CD1 3 CG C9 N11 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 C3 CL1 CONECT CR 3 CH CG O CONECT O 2 CR H CONECT C3 3 CH CE2 H3 CONECT C7 3 C8 N11 BR3 CONECT C8 3 C7 C9 BR2 CONECT C9 3 CD1 C8 BR1 CONECT N11 3 CD1 C7 H11 CONECT BR1 1 C9 CONECT BR2 1 C8 CONECT CL1 1 CE2 CONECT BR3 1 C7 CONECT CL2 1 CH CONECT H3 1 C3 CONECT HD2 1 CD2 CONECT H11 1 N11 CONECT H 1 O END HET H70 21 HETSYN H70 TRIBROMODICHLOROPSEUDILIN HETNAM H70 2,4-DICHLORO-6-(3,4,5-TRIBROMO-1H-PYRROL-2-YL)PHENOL FORMUL H70 C10 H4 Br3 Cl2 N1 O1 RESIDUE H71 49 CONECT C96 4 C95 H961 H962 H963 CONECT C95 4 C96 C97 N94 H95 CONECT C97 4 C95 H971 H972 H973 CONECT N94 3 C95 C93 HN94 CONECT C93 4 N94 C92 H931 H932 CONECT C92 4 C93 C91 H921 H922 CONECT C91 4 C92 N9 H911 H912 CONECT N9 3 C91 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 S CONECT S 2 C8 C1' CONECT C1' 3 S C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' O3' C4' CONECT O3' 2 C5' C'2 CONECT C'2 4 O3' O1' H'21 H'22 CONECT O1' 2 C'2 C4' CONECT C4' 3 C5' O1' C3' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' I CONECT I 1 C2' CONECT H961 1 C96 CONECT H962 1 C96 CONECT H963 1 C96 CONECT H95 1 C95 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT HN94 1 N94 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H6' 1 C6' CONECT H'21 1 C'2 CONECT H'22 1 C'2 CONECT H3' 1 C3' END HET H71 49 HETNAM H71 8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAM HETNAM 2 H71 INO)PROPYL]-9H-PURIN-6-AMINE FORMUL H71 C18 H21 I1 N6 O2 S1 RESIDUE H75 30 CONECT O1 1 C2 CONECT C2 3 O1 N3 N10 CONECT N3 3 C2 C4 C8 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 N3 C7 C9 CONECT C9 3 C8 N10 H9 CONECT N10 3 C2 C9 C11 CONECT C11 3 N10 C12 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 BR C16 CONECT BR 1 C14 CONECT C16 3 C14 C17 H16 CONECT C17 3 C11 C16 H17 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 END HET H75 30 HETNAM H75 2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrid HETNAM 2 H75 in-3(2H)-one FORMUL H75 C13 H13 Br1 N2 O1 RESIDUE H76 21 CONECT CAG 2 CAF H1 CONECT CAF 2 CAG CAD CONECT CAD 4 CAF NAE CAC H2 CONECT NAE 3 CAD CAA H3 CONECT CAA 4 NAE CAH CAB H5 CONECT CAH 4 CAA H6 H7 H8 CONECT CAB 4 CAA OAI CAC H9 CONECT OAI 2 CAB H10 CONECT CAC 4 CAD CAB OAJ H11 CONECT OAJ 2 CAC H12 CONECT H1 1 CAG CONECT H2 1 CAD CONECT H3 1 NAE CONECT H5 1 CAA CONECT H6 1 CAH CONECT H7 1 CAH CONECT H8 1 CAH CONECT H9 1 CAB CONECT H10 1 OAI CONECT H11 1 CAC CONECT H12 1 OAJ END HET H76 21 HETNAM H76 (2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol FORMUL H76 C7 H11 N1 O2 RESIDUE H78 96 CONECT OAC 1 PCC CONECT PCC 4 OAC OAD OAE CCA CONECT OAD 2 PCC H1 CONECT OAE 2 PCC H2 CONECT CCA 4 PCC PCD OAA CBM CONECT PCD 4 CCA OAG OAH OAF CONECT OAG 1 PCD CONECT OAH 2 PCD H3 CONECT OAF 2 PCD H4 CONECT OAA 2 CCA H5 CONECT CBM 4 CCA CBQ H6 H7 CONECT CBQ 3 CBM CBH CAX CONECT CBH 3 CBQ CBU H8 CONECT CAX 3 CBQ CAS H9 CONECT CAS 3 CAX CBB H10 CONECT CBB 3 CAS CBU H11 CONECT CBU 3 CBH CBB CBW CONECT CBW 3 CBU CBJ CBD CONECT CBJ 3 CBW CBS H12 CONECT CBD 3 CBW CAU H13 CONECT CAU 3 CBD CAZ H14 CONECT CAZ 3 CAU CBS H15 CONECT CBS 3 CBJ CAZ NBO CONECT NBO 3 CBS SCG H16 CONECT SCG 4 NBO OAO OAP CBY CONECT OAO 1 SCG CONECT OAP 1 SCG CONECT CBY 3 SCG CBL CBF CONECT CBL 3 CBY CBZ H17 CONECT CBF 3 CBY CAW H18 CONECT CAW 3 CBF CBG H19 CONECT CBG 3 CAW CBZ H20 CONECT CBZ 3 CBL CBG SCH CONECT SCH 4 CBZ OAQ OAR NBP CONECT OAQ 1 SCH CONECT OAR 1 SCH CONECT NBP 3 SCH CBT H21 CONECT CBT 3 NBP CBK CBA CONECT CBK 3 CBT CBX H22 CONECT CBA 3 CBT CAV H23 CONECT CAV 3 CBA CBE H24 CONECT CBE 3 CAV CBX H25 CONECT CBX 3 CBK CBE CBV CONECT CBV 3 CBX CBI CBC CONECT CBI 3 CBV CBR H26 CONECT CBC 3 CBV CAT H27 CONECT CAT 3 CBC CAY H28 CONECT CAY 3 CAT CBR H29 CONECT CBR 3 CBI CAY CBN CONECT CBN 4 CBR CCB H30 H31 CONECT CCB 4 CBN PCE PCF OAB CONECT PCE 4 CCB OAJ OAK OAI CONECT OAJ 1 PCE CONECT OAK 2 PCE H32 CONECT OAI 2 PCE H33 CONECT PCF 4 CCB OAM OAN OAL CONECT OAM 1 PCF CONECT OAN 2 PCF H34 CONECT OAL 2 PCF H35 CONECT OAB 2 CCB H36 CONECT H1 1 OAD CONECT H2 1 OAE CONECT H3 1 OAH CONECT H4 1 OAF CONECT H5 1 OAA CONECT H6 1 CBM CONECT H7 1 CBM CONECT H8 1 CBH CONECT H9 1 CAX CONECT H10 1 CAS CONECT H11 1 CBB CONECT H12 1 CBJ CONECT H13 1 CBD CONECT H14 1 CAU CONECT H15 1 CAZ CONECT H16 1 NBO CONECT H17 1 CBL CONECT H18 1 CBF CONECT H19 1 CAW CONECT H20 1 CBG CONECT H21 1 NBP CONECT H22 1 CBK CONECT H23 1 CBA CONECT H24 1 CAV CONECT H25 1 CBE CONECT H26 1 CBI CONECT H27 1 CBC CONECT H28 1 CAT CONECT H29 1 CAY CONECT H30 1 CBN CONECT H31 1 CBN CONECT H32 1 OAK CONECT H33 1 OAI CONECT H34 1 OAN CONECT H35 1 OAL CONECT H36 1 OAB END HET H78 96 HETNAM H78 [1-oxidanyl-2-[3-[3-[[3-[[3-[3-(2-oxidanyl-2,2-diphosph HETNAM 2 H78 ono-ethyl)phenyl]phenyl]sulfamoyl]phenyl]sulfonylamino] HETNAM 3 H78 phenyl]phenyl]-1-phosphono-ethyl]phosphonic acid FORMUL H78 C34 H36 N2 O18 P4 S2 RESIDUE H7J 55 CONECT O25 1 C18 CONECT C18 3 O25 C19 N17 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT N17 3 C18 C14 HN17 CONECT C14 4 N17 C16 C15 C12 CONECT C16 4 C14 H161 H162 H163 CONECT C15 4 C14 C27 C26 H15 CONECT C27 4 C15 H271 H272 H273 CONECT C26 4 C15 H261 H262 H263 CONECT C12 3 C14 N11 C13 CONECT N11 2 C12 N10 CONECT N10 2 N11 N CONECT C13 3 C12 N H13 CONECT N 3 N10 C13 C4 CONECT C4 4 N C2 C5 H4 CONECT C2 3 C4 C O CONECT C 4 C2 H1 H2 H3 CONECT O 1 C2 CONECT C5 4 C4 C7 H51 H52 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 H91 H92 H93 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN17 1 N17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H15 1 C15 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H13 1 C13 CONECT H4 1 C4 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET H7J 55 HETNAM H7J N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3- HETNAM 2 H7J TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE FORMUL H7J C21 H28 N4 O2 RESIDUE H7K 55 CONECT O3 1 C21 CONECT C21 3 O3 O4 C18 CONECT O4 2 C21 C22 CONECT C22 4 O4 H23 H24 H25 CONECT C18 3 C21 O2 C19 CONECT O2 2 C18 C17 CONECT C19 3 C18 C20 H20 CONECT C20 3 C19 C17 H21 CONECT C17 3 O2 C20 C16 CONECT C16 3 C17 N3 C14 CONECT N3 3 C16 N2 H3 CONECT N2 2 N3 C15 CONECT C15 3 N2 C11 C14 CONECT C11 3 C15 C10 C12 CONECT C10 3 C11 C9 H17 CONECT C9 3 C10 C8 H16 CONECT C14 3 C16 C15 C13 CONECT C13 4 C14 C12 H18 H19 CONECT C12 3 C11 C13 C23 CONECT C23 3 C12 C8 H22 CONECT C8 3 C9 C23 C7 CONECT C7 4 C8 N1 H15 H14 CONECT N1 3 C7 C4 H13 CONECT C4 4 N1 C3 C5 H2 CONECT C3 4 C4 C2 H8 H7 CONECT C2 4 C3 C1 H6 H5 CONECT C5 4 C4 C6 H9 H10 CONECT C6 4 C5 C1 H12 H11 CONECT C1 4 C2 C6 O1 H1 CONECT O1 2 C1 H4 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H20 1 C19 CONECT H21 1 C20 CONECT H3 1 N3 CONECT H17 1 C10 CONECT H16 1 C9 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H22 1 C23 CONECT H15 1 C7 CONECT H14 1 C7 CONECT H13 1 N1 CONECT H2 1 C4 CONECT H8 1 C3 CONECT H7 1 C3 CONECT H6 1 C2 CONECT H5 1 C2 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H12 1 C6 CONECT H11 1 C6 CONECT H1 1 C1 CONECT H4 1 O1 END HET H7K 55 HETNAM H7K methyl 5-(6-{[(cis-4-hydroxycyclohexyl)amino]methyl}-2, HETNAM 2 H7K 4-dihydroindeno[1,2-c]pyrazol-3-yl)furan-2-carboxylate FORMUL H7K C23 H25 N3 O4 RESIDUE H86 69 CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAP 4 CAA CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 4 CAS CAU HAT1 HAT2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 4 CAU CAW HAV1 HAV2 CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW OAZ HAX1 HAX2 CONECT OAZ 2 CAX CBC CONECT CBC 3 OAZ CAM CAN CONECT CAM 3 CBC CBE HAM CONECT CAN 3 CBC NBG HAN CONECT NBG 3 CAN CAY CAO CONECT CAY 4 NBG CBF HAY1 HAY2 CONECT CBF 4 CAY PBI PBH HBF CONECT PBI 4 CBF OAF OAG OAC CONECT OAF 1 PBI CONECT OAG 2 PBI HOAG CONECT OAC 2 PBI HOAC CONECT PBH 4 CBF OAD OAE OAB CONECT OAD 2 PBH HOAD CONECT OAE 2 PBH HOAE CONECT OAB 1 PBH CONECT CAO 3 NBG CBE HAO CONECT CBE 3 CAM CAO CBD CONECT CBD 3 CBE CAK CAL CONECT CAK 3 CBD CBA HAK CONECT CBA 3 CAK FAH CAJ CONECT FAH 1 CBA CONECT CAJ 3 CBA CBB HAJ CONECT CBB 3 CAJ FAI CAL CONECT FAI 1 CBB CONECT CAL 3 CBD CBB HAL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBF 1 CBF CONECT HOAG 1 OAG CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL END HET H86 69 HETNAM H86 3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoe HETNAM 2 H86 thyl)pyridinium FORMUL H86 C23 H34 F2 N1 O7 P2 1+ RESIDUE H89 53 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C1 C5 CONECT C7 4 C3 N8 H7 H7A CONECT N8 3 C7 C9 N12 CONECT C9 3 N8 C10 N13 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 N12 H11 CONECT N12 2 N8 C11 CONECT N13 2 C9 C14 CONECT C14 3 N13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 C18 CONECT C18 3 C16 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO20 CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 O27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT O27 2 C24 C34 CONECT C28 3 C29 C33 C34 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 4 O27 C28 H34 H34A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H15 1 C15 CONECT HO20 1 O20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 END HET H89 53 HETNAM H89 6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyraz HETNAM 2 H89 olo[3,4-b]pyridine-4-carboxylic acid FORMUL H89 C26 H20 N4 O3 RESIDUE H8H 70 CONECT C1 4 N2 H11 H12 H13A CONECT N2 3 C1 C3 C38 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C37 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 C36 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C19 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 C18 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C13 C17 H181 H182 CONECT C19 3 C11 C20 C35 CONECT C20 3 C19 N21 N32 CONECT N21 3 C20 C22 HN21 CONECT C22 3 N21 C23 C30 CONECT C23 3 C22 O24 C27 CONECT O24 2 C23 C25 CONECT C25 4 O24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 3 C23 O26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C22 C29 CL3 CONECT CL3 1 C30 CONECT N32 2 C20 C33 CONECT C33 3 N32 N34 H33 CONECT N34 2 C33 C35 CONECT C35 3 C19 N34 C36 CONECT C36 3 C9 C35 H36 CONECT C37 4 N5 C38 H371 H372 CONECT C38 4 N2 C37 H381 H382 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN21 1 N21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 END HET H8H 70 HETNAM H8H N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZ HETNAM 2 H8H IN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOL HETNAM 3 H8H IN-4-AMINE FORMUL H8H C27 H32 Cl1 N5 O5 RESIDUE H8K 49 CONECT O1 2 C1 H4 CONECT C1 4 O1 C6 C2 H1 CONECT C6 4 C1 C5 H11 H12 CONECT C5 4 C6 C4 H9 H10 CONECT C4 4 C5 C3 N1 H2 CONECT C3 4 C4 C2 H8 H7 CONECT C2 4 C1 C3 H6 H5 CONECT N1 3 C4 C7 H13 CONECT C7 4 N1 C8 H15 H14 CONECT C8 3 C7 C21 C9 CONECT C21 3 C8 C12 H23 CONECT C12 3 C21 C13 C11 CONECT C13 4 C12 C14 H19 H18 CONECT C14 3 C13 C16 C15 CONECT C16 3 C14 C17 N3 CONECT C17 3 C16 C20 C18 CONECT C20 3 C17 C19 H22 CONECT C19 3 C20 O2 H21 CONECT O2 2 C19 C18 CONECT C18 3 C17 O2 H20 CONECT N3 3 C16 N2 H3 CONECT N2 2 N3 C15 CONECT C15 3 C14 N2 C11 CONECT C11 3 C12 C15 C10 CONECT C10 3 C11 C9 H17 CONECT C9 3 C8 C10 H16 CONECT H4 1 O1 CONECT H1 1 C1 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H2 1 C4 CONECT H8 1 C3 CONECT H7 1 C3 CONECT H6 1 C2 CONECT H5 1 C2 CONECT H13 1 N1 CONECT H15 1 C7 CONECT H14 1 C7 CONECT H23 1 C21 CONECT H19 1 C13 CONECT H18 1 C13 CONECT H22 1 C20 CONECT H21 1 C19 CONECT H20 1 C18 CONECT H3 1 N3 CONECT H17 1 C10 CONECT H16 1 C9 END HET H8K 49 HETNAM H8K trans-4-({[3-(furan-3-yl)-2,4-dihydroindeno[1,2-c]pyraz HETNAM 2 H8K ol-6-yl]methyl}amino)cyclohexanol FORMUL H8K C21 H23 N3 O2 RESIDUE H90 51 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C1 C5 CONECT C7 4 C3 N8 H7 H7A CONECT N8 3 C7 C9 N12 CONECT C9 3 N8 C10 N13 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 N12 H11 CONECT N12 2 N8 C11 CONECT N13 2 C9 C14 CONECT C14 3 N13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 C18 CONECT C18 3 C16 O19 O20 CONECT O19 2 C18 HO19 CONECT O20 1 C18 CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C24 O27 C28 CONECT O27 1 C27 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H15 1 C15 CONECT HO19 1 O19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET H90 51 HETNAM H90 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[ HETNAM 2 H90 3,4-b]pyridine-4-carboxylic acid FORMUL H90 C26 H18 N4 O3 RESIDUE H97 85 CONECT C1 4 O1 C2 C10 H1 CONECT F1 1 C26 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT F2 1 C26 CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT F3 1 C26 CONECT O3 2 C24 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT F4 1 C25 CONECT O4 2 C30 HO4 CONECT C5 3 C4 C6 C10 CONECT F5 1 C25 CONECT C6 3 C5 C7 H6 CONECT F6 1 C25 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 4 C1 C5 H10 H10A CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C20 4 C17 C21 C27 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 2 C21 C23 CONECT C23 2 C22 C24 CONECT C24 4 O3 C23 C25 C26 CONECT C25 4 F4 F5 F6 C24 CONECT C26 4 F1 F2 F3 C24 CONECT C27 4 C20 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 O4 C29 C31 C32 CONECT C31 4 C30 H31 H31A H31B CONECT C32 4 C30 H32 H32A H32B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET H97 85 HETSYN H97 1,25-dihydroxy-20R-21(3-trideuteromethyl-3-hydroxy-4,4, HETSYN 2 H97 4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-chole HETSYN 3 H97 calciferol (Gemini--0097) HETNAM H97 (1R,3R,7E,17beta)-17-[(1R)-6,6,6-trifluoro-5-hydroxy-1- HETNAM 2 H97 (4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn- HETNAM 3 H97 1-yl]-9,10-secoestra-5,7-diene-1,3-diol FORMUL H97 C31 H44 F6 O4 RESIDUE H9K 42 CONECT O2 2 C19 H14 CONECT C19 3 O2 C18 C20 CONECT C18 3 C19 C17 H13 CONECT C20 3 C19 C21 H15 CONECT C21 3 C20 C22 H16 CONECT C22 3 C21 C14 C17 CONECT C14 3 C22 N2 C15 CONECT N2 2 C14 N1 CONECT N1 3 N2 C13 H1 CONECT C17 3 C18 C22 C16 CONECT C16 4 C17 C15 H12 H11 CONECT C15 3 C14 C16 C13 CONECT C13 3 N1 C15 C10 CONECT C10 3 C13 C9 C11 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H7 CONECT C11 3 C10 C12 H9 CONECT C12 3 C11 C7 H10 CONECT C7 3 C8 C12 C4 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H4 CONECT C2 3 C3 C1 H3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O1 CONECT O1 2 C1 H2 CONECT H14 1 O2 CONECT H13 1 C18 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H1 1 N1 CONECT H12 1 C16 CONECT H11 1 C16 CONECT H8 1 C9 CONECT H7 1 C8 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H4 1 C3 CONECT H3 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 O1 END HET H9K 42 HETNAM H9K 3-(4'-hydroxybiphenyl-4-yl)-2,4-dihydroindeno[1,2-c]pyr HETNAM 2 H9K azol-6-ol FORMUL H9K C22 H16 N2 O2 RESIDUE HA0 62 CONECT C 3 N O CA1 CONECT N 3 C C11 HN CONECT O 1 C CONECT C1 3 O1 C11 OXT CONECT O1 2 C1 HO1 CONECT N3 2 CB CZ1 CONECT C4 4 CA1 CG1 H4 H4A CONECT C5 4 CA1 CG2 H5 H5A CONECT O6 2 CG3 CZ1 CONECT CA 4 CB1 CB2 CH2 HA CONECT CB 3 N3 CG3 HB CONECT CD 4 CG HD HDA HDB CONECT CG 4 CD CB1 HG HGA CONECT CH 4 C11 CZ1 HH HHA CONECT C11 4 N C1 CH H11 CONECT C17 3 C20 CD2 H17 CONECT C20 3 C17 C21 H20 CONECT C21 3 C20 CZ3 H21 CONECT CA1 4 C C4 C5 CH2 CONECT CB1 4 CA CG HB1 HB1A CONECT CB2 3 CA OG1 OG2 CONECT CD2 3 C17 CE3 CG3 CONECT CE3 3 CD2 CZ3 HE3 CONECT CG1 4 C4 CG2 HG1 HG1A CONECT OG1 1 CB2 CONECT CG2 4 C5 CG1 HG2 HG2A CONECT OG2 2 CB2 HOG2 CONECT CG3 3 O6 CB CD2 CONECT CH2 4 CA CA1 HH2 HH2A CONECT OXT 1 C1 CONECT CZ1 3 N3 O6 CH CONECT CZ3 3 C21 CE3 HZ3 CONECT HN 1 N CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HDB 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HH 1 CH CONECT HHA 1 CH CONECT H11 1 C11 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HE3 1 CE3 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HOG2 1 OG2 CONECT HH2 1 CH2 CONECT HH2A 1 CH2 CONECT HZ3 1 CZ3 END HET HA0 62 HETNAM HA0 HETEROARYLALANINE 5-PHENYL OXAZOLE FORMUL HA0 C24 H30 N2 O6 RESIDUE HA1 36 CONECT N9 3 C8 C4 C10 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 F15 F16 P CONECT F15 1 C14 CONECT F16 1 C14 CONECT P 4 C14 O2P O1P O3P CONECT O2P 2 P H2P CONECT O1P 1 P CONECT O3P 2 P H3P CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET HA1 36 HETNAM HA1 9-(5,5-DIFLUORO-5-PHOSPHONOPENTYL)GUANINE FORMUL HA1 C10 H14 F2 N5 O4 P1 RESIDUE HA2 57 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O1 H7C1 H7C2 CONECT O1 2 C7 C8 CONECT C8 3 O1 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 C14 CONECT C14 4 C11 C15 H141 H142 CONECT C15 4 C14 N2 C16 H15 CONECT N2 3 C15 H2N1 H2N2 CONECT C16 4 C15 N3 H161 H162 CONECT N3 3 C16 O2 C17 CONECT O2 2 N3 HA CONECT C17 3 N3 O3 C18 CONECT O3 1 C17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 O5 O4 CONECT O5 1 C22 CONECT O4 2 C22 H4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HA 1 O2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H4 1 O4 END HET HA2 57 HETNAM HA2 6-[{(2S)-2-AMINO-3-[4-(BENZYLOXY)PHENYL]PROPYL}(HYDROXY HETNAM 2 HA2 )AMINO]-6-OXOHEXANOIC ACID) FORMUL HA2 C22 H28 N2 O5 RESIDUE HA3 42 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE CAG CONECT CAG 3 CAF CAH NAL CONECT CAH 3 CAG NAI HAH CONECT NAI 2 CAH CAJ CONECT CAJ 3 NAI CAK NAL CONECT CAK 4 CAJ NAO HAK1 HAK2 CONECT NAL 3 CAG CAJ CAM CONECT CAM 4 NAL CAN HAM1 HAM2 CONECT CAN 4 CAM NAO HAN1 HAN2 CONECT NAO 3 CAK CAN CAP CONECT CAP 3 NAO OAQ CAR CONECT OAQ 1 CAP CONECT CAR 3 CAP SAS CAT CONECT SAS 2 CAR CAV CONECT CAT 3 CAR CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 SAS CAU CAW CONECT CAW 3 CAV OAY NAX CONECT OAY 1 CAW CONECT NAX 3 CAW OAZ HAX CONECT OAZ 2 NAX HAZ CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAX 1 NAX CONECT HAZ 1 OAZ END HET HA3 42 HETNAM HA3 N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin HETNAM 2 HA3 -7(8H)-yl)carbonyl]thiophene-2-carboxamide FORMUL HA3 C18 H16 N4 O3 S1 RESIDUE HA5 21 CONECT N1 2 O2 C12 CONECT O2 2 N1 C3 CONECT C3 3 O2 C4 C11 CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 C10 H6 CONECT C7 3 C6 O8 O9 CONECT O8 2 C7 HO8 CONECT O9 1 C7 CONECT C10 4 C6 C11 H10 H10A CONECT C11 3 C3 C10 C12 CONECT C12 3 N1 C11 O13 CONECT O13 2 C12 H8 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H8 1 O13 END HET HA5 21 HETNAM HA5 (5R)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridi HETNAM 2 HA5 ne-5-carboxylic acid FORMUL HA5 C7 H8 N2 O4 RESIDUE HA7 21 CONECT C1 3 N1 C2 O4 CONECT N1 2 C1 O1 CONECT O1 2 N1 C6 CONECT C2 3 C1 C3 C6 CONECT N2 3 C4 C5 HN2 CONECT O2 1 C7 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C7 HO3 CONECT C4 4 N2 C3 H4 H4A CONECT O4 2 C1 H8 CONECT C5 4 N2 C6 C7 H5 CONECT C6 3 O1 C2 C5 CONECT C7 3 O2 O3 C5 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H8 1 O4 END HET HA7 21 HETNAM HA7 (7S)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridi HETNAM 2 HA7 ne-7-carboxylic acid FORMUL HA7 C7 H8 N2 O4 RESIDUE HA8 23 CONECT C14 3 C13 H14 H14A CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H12 H12A CONECT C11 3 C12 N10 H11 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N10 CONECT N10 2 C11 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H8 1 C8 END HET HA8 23 HETNAM HA8 N6-(buta-2,3-dienyl)adenine FORMUL HA8 C9 H9 N5 RESIDUE HAA 20 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' HO3 CONECT C4' 3 C3' O4' C5' CONECT O4' 2 C4' HO4 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT HO3 1 O3' CONECT HO4 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO2 1 O2 END HET HAA 20 HETNAM HAA 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID FORMUL HAA C8 H8 O4 RESIDUE HAB 28 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 O OXT CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O4' 2 C4' HO4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET HAB 28 HETNAM HAB 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID FORMUL HAB C13 H10 N2 O3 RESIDUE HAC 29 CONECT C1 4 C2 C6 C7 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 N8 H8 CONECT C9 3 C8 O1 O2 CONECT N8 3 C8 HN81 HN82 CONECT O1 1 C9 CONECT O2 2 C9 HO2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO2 1 O2 END HET HAC 29 HETNAM HAC BETA-CYCLOHEXYL-ALANINE FORMUL HAC C9 H17 N1 O2 RESIDUE HAD 14 CONECT C1 4 C2 N H11 H12 CONECT C2 3 C1 O1 O2 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT N 3 C1 OH C CONECT OH 2 N HO CONECT C 3 N O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2 1 O2 CONECT HO 1 OH CONECT HXT 1 OXT END HET HAD 14 HETNAM HAD (CARBOXYHYDROXYAMINO)ETHANOIC ACID FORMUL HAD C3 H5 N1 O5 RESIDUE HAE 10 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 O2 N CONECT O2 1 C2 CONECT N 3 C2 O HN CONECT O 2 N HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN 1 N CONECT HO 1 O END HET HAE 10 HETNAM HAE ACETOHYDROXAMIC ACID FORMUL HAE C2 H5 N1 O2 RESIDUE HAG 64 CONECT C1 3 CA1 O11 O12 CONECT C2 3 CA2 O2 N3 CONECT C3 3 CA3 O31 O32 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 C1 N1 CB1 HCA1 CONECT O11 2 C1 HO11 CONECT O12 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG12 HG11 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN21 CONECT CA2 4 C2 N2 CB2 HCA2 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 C41 CONECT N3 3 C2 CA3 HN31 CONECT CA3 4 C3 N3 HA31 HA32 CONECT O31 2 C3 HO31 CONECT O32 1 C3 CONECT C41 4 SG2 C42 C44 HC41 CONECT C42 4 C41 C43 H421 H422 CONECT O42 2 C43 HO42 CONECT C43 4 C42 O42 O43 HC43 CONECT O43 2 C43 C44 CONECT C44 4 C41 O43 C45 HC44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 H491 H492 H493 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HCA1 1 CA1 CONECT HO11 1 O11 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG12 1 CG1 CONECT HG11 1 CG1 CONECT HN21 1 N2 CONECT HCA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN31 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HO31 1 O31 CONECT HC41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HO42 1 O42 CONECT HC43 1 C43 CONECT HC44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 END HET HAG 64 HETSYN HAG GSHNA HETNAM HAG 4-S-GLUTATHIONYL-5-PENTYL-TETRAHYDRO-FURAN-2-OL FORMUL HAG C19 H33 N3 O8 S1 RESIDUE HAH 35 CONECT C1 4 N1 C2 C6 H1 CONECT N1 3 C1 C10 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 N1 C11 H10 H10A CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 O12 C13 CONECT O12 2 C12 HO12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET HAH 35 HETNAM HAH (1S,2S,3R,6R)-6-[(2-hydroxybenzyl)amino]cyclohex-4-ene- HETNAM 2 HAH 1,2,3-triol FORMUL HAH C13 H17 N1 O4 RESIDUE HAI 21 CONECT C1 4 C2 C6 N H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT N 4 C1 HN1 HN2 HN3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET HAI 21 HETNAM HAI CYCLOHEXYLAMMONIUM ION FORMUL HAI C6 H14 N1 1+ RESIDUE HAJ 37 CONECT F2 1 C1 CONECT C1 3 F2 C15 C3 CONECT C15 3 C1 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C3 N11 CONECT C3 3 C1 C12 C4 CONECT N11 2 C12 C10 CONECT C10 3 N11 N9 C16 CONECT N9 3 C10 N8 C4 CONECT N8 2 N9 C6 CONECT C6 3 N8 N7 N5 CONECT N7 3 C6 H7A H7B CONECT N5 2 C6 C4 CONECT C4 3 C3 N9 N5 CONECT C16 4 C10 C17 H161 H162 CONECT C17 3 C16 C25 C18 CONECT C25 3 C17 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C19 O22 CONECT C19 3 C23 C18 O20 CONECT C18 3 C17 C19 H18 CONECT O22 2 C23 C21 CONECT C21 4 O22 O20 H211 H212 CONECT O20 2 C19 C21 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H7A 1 N7 CONECT H7B 1 N7 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 END HET HAJ 37 HETNAM HAJ 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo HETNAM 2 HAJ [1,5-c]quinazolin-2-amine FORMUL HAJ C17 H12 F1 N5 O2 RESIDUE HAL 62 CONECT CP1 3 CP2 CP6 C1 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT C1 4 CP1 C2 HC11 HC12 CONECT C2 4 C1 N1 HC21 HC22 CONECT N1 3 C2 C3 HN1 CONECT C3 3 N1 O1 C4 CONECT O1 1 C3 CONECT C4 4 C3 O2 HC41 HC42 CONECT O2 2 C4 P CONECT P 4 O2 O3 O4 C5 CONECT O3 1 P CONECT O4 2 P HO4 CONECT C5 4 P C6 N2 HC5 CONECT C6 4 C5 CR1 HC61 HC62 CONECT CR1 3 C6 CR2 CR6 CONECT CR2 3 CR1 CR3 HR2 CONECT CR3 3 CR2 CR4 HR3 CONECT CR4 3 CR3 CR5 HR4 CONECT CR5 3 CR4 CR6 HR5 CONECT CR6 3 CR1 CR5 HR6 CONECT N2 3 C5 C7 HN2 CONECT C7 3 N2 O5 C8 CONECT O5 1 C7 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O6 O7 CONECT O6 2 C11 HO6 CONECT O7 1 C11 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP6 1 CP6 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HN1 1 N1 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR4 1 CR4 CONECT HR5 1 CR5 CONECT HR6 1 CR6 CONECT HN2 1 N2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO6 1 O6 END HET HAL 62 HETNAM HAL N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYD HETNAM 2 HAL ROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE FORMUL HAL C23 H29 N2 O7 P1 RESIDUE HAM 54 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 P C CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C 3 O3P O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 4 CA HN1 HN2 HN3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 END HET HAM 54 HETNAM HAM HISTIDYL-ADENOSINE MONOPHOSPHATE FORMUL HAM C16 H21 N8 O8 P1 RESIDUE HAN 38 CONECT N1 3 C2 C8 C13 CONECT C2 3 N1 N3 N12 CONECT N3 2 C2 C9 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C9 3 N3 C4 C8 CONECT C8 3 N1 C7 C9 CONECT C10 4 C5 H101 H102 H103 CONECT C11 4 C6 H111 H112 H113 CONECT N12 3 C2 H121 H122 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H19 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 O19 END HET HAN 38 HETNAM HAN 2-AMINO-5,6-DIMETHYL-BENZIMIDAZOLE-1-PENTANOIC ACID FORMUL HAN C14 H19 N3 O2 RESIDUE HAO 29 CONECT N8 3 N9 HN8 H9 CONECT N9 3 N8 C10 H10 CONECT C10 3 N9 O11 C12 CONECT O11 1 C10 CONECT C12 3 C10 C13 C14 CONECT C13 3 C12 C19 H13 CONECT C14 3 C12 O15 C17 CONECT C15 4 O15 H15 H15A H15B CONECT O15 2 C14 C15 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 N20 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 O24 O5 CONECT O24 1 C23 CONECT HN8 1 N8 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN20 1 N20 CONECT O5 2 C23 H11 CONECT H9 1 N8 CONECT H10 1 N9 CONECT H11 1 O5 END HET HAO 29 HETNAM HAO {[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acet HETNAM 2 HAO ic acid FORMUL HAO C10 H11 N3 O5 RESIDUE HAP 52 CONECT C1 3 C2 N1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C8 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C8 3 C3 N2 O3 CONECT C9 4 C10 C12 N2 H9 CONECT C10 3 C9 N3 O4 CONECT C11 4 N3 H111 H112 H113 CONECT C12 4 C9 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N1 3 C1 O1 HN1 CONECT N2 3 C8 C9 HN2 CONECT N3 3 C10 C11 HN3 CONECT O1 2 N1 HO1 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C10 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO1 1 O1 END HET HAP 52 HETNAM HAP (N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)PHENYLALANY HETNAM 2 HAP L)METHYL AMINE FORMUL HAP C18 H27 N3 O4 RESIDUE HAQ 32 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CE1 HG2 HG3 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C CA2 CD1 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB23 HB22 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 N2 CG2 CE1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CG CD1 CZ CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C2 3 CA2 O2 OXT CONECT O2 1 C2 CONECT OXT 2 C2 HXT CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HA2 1 CA2 CONECT HB23 1 CB2 CONECT HB22 1 CB2 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT END HET HAQ 32 HETNAM HAQ 5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]IN HETNAM 2 HAQ DOLE-2-CARBOXYLIC ACID FORMUL HAQ C13 H14 N2 O3 RESIDUE HAR 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ OH1 HH1 CONECT NH2 2 CZ HH2 CONECT OH1 2 NH1 HO1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH2 1 NH2 CONECT HO1 1 OH1 CONECT HXT 1 OXT END HET HAR 27 HETNAM HAR N-OMEGA-HYDROXY-L-ARGININE FORMUL HAR C6 H14 N4 O3 RESIDUE HAS 129 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C1D HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4A C4C HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHD NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT OMD 1 CMD CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B C11 CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHB ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 3 OMD C2D HMD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT C11 4 C3B O11 C12 H11 CONECT O11 2 C11 HO1 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C26 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C27 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 C28 H241 H242 CONECT C25 4 C23 H251 H252 H253 CONECT C26 4 C15 H261 H262 H263 CONECT C27 4 C19 H271 H272 H273 CONECT C28 4 C24 C29 H281 H282 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 C32 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET HAS 129 HETNAM HAS HEME-AS FORMUL HAS C54 H64 Fe1 N4 O6 RESIDUE HAU 38 CONECT C 3 O C1 N1 CONECT O 1 C CONECT C1 4 C H1 H1A H1B CONECT N1 3 C C3 C7 CONECT O1 1 C8 CONECT N2 2 C9 C13 CONECT C3 4 N1 C4 H3 H3A CONECT N3 3 C8 C9 HN3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C8 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 N1 C6 H7 H7A CONECT C8 3 O1 N3 C5 CONECT C9 3 N2 N3 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 N2 C12 H13 CONECT C14 4 C12 H14 H14A H14B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET HAU 38 HETNAM HAU 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxami HETNAM 2 HAU de FORMUL HAU C14 H19 N3 O2 RESIDUE HAV 21 CONECT NA 3 CA HNA1 HNA2 CONECT CA 4 NA CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O N CONECT O 1 C CONECT O1 2 N HO1 CONECT N 3 C O1 HN CONECT HNA1 1 NA CONECT HNA2 1 NA CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HO1 1 O1 CONECT HN 1 N END HET HAV 21 HETNAM HAV HYDROXYAMINOVALINE FORMUL HAV C5 H12 N2 O2 RESIDUE HAX 91 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1 H21 H22 CONECT C1 4 C2P C2 H11 H12 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 OH HN2 CONECT OH 2 N2 HO CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN2 1 N2 CONECT HO 1 OH END HET HAX 91 HETNAM HAX N-HYDROXYAMIDOCARBOXYMETHYLDETHIA COENZYME *A FORMUL HAX C23 H39 N8 O18 P3 RESIDUE HAZ 66 CONECT O6 1 C25 CONECT C25 3 O6 O5 C24 CONECT O5 2 C25 HO5 CONECT C22 4 C23 C21 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C25 C23 H241 H242 CONECT C21 3 C22 O4 N3 CONECT O4 1 C21 CONECT N3 3 C21 C18 HN3 CONECT C15 3 C16 C20 N2 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 N3 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N2 3 C15 C14 HN2 CONECT C14 3 N2 O3 C13 CONECT O3 1 C14 CONECT C1 4 C10 C2 H11 H12 CONECT C10 4 C1 C12 C5 C9 CONECT C11 4 C8 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT O2 1 N1 CONECT C13 4 C14 N1 H131 H132 CONECT N1 4 C3 O2 C13 C5 CONECT C5 4 C10 N1 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C11 C7 C9 O1 CONECT C9 4 C10 C8 O1 H9 CONECT O1 2 C8 C9 CONECT HO5 1 O5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN2 1 N2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 END HET HAZ 66 HETNAM HAZ 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYC HETNAM 2 HAZ LOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOY HETNAM 3 HAZ L}-BUTYRIC ACID FORMUL HAZ C24 H33 N3 O6 RESIDUE HB0 23 CONECT CAA 4 CAB CAF OAI HAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE CAG HAD CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAA CAE HAF HAFA CONECT CAG 4 CAD OAH HAG HAGA CONECT OAH 2 CAG HOAH CONECT OAI 2 CAA HOAI CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HOAH 1 OAH CONECT HOAI 1 OAI END HET HB0 23 HETNAM HB0 trans-4-(hydroxymethyl)cyclohexanol FORMUL HB0 C7 H14 O2 RESIDUE HB1 43 CONECT O3 1 C4 CONECT C4 2 O3 RU1 CONECT C5 3 RU1 C6 C9 CONECT C6 4 RU1 C5 C7 H6C1 CONECT C7 4 RU1 C6 C8 H7C1 CONECT C8 4 RU1 C7 C9 H8C1 CONECT C9 4 RU1 C5 C8 H9C1 CONECT N3 3 RU1 C2 C3 CONECT C2 3 N3 C1 H2 CONECT N1 4 RU1 C11 C10 H1 CONECT C11 3 N1 C16 C12 CONECT C16 3 C11 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C17 3 C16 C10 C18 CONECT C10 3 N1 C17 C3 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 O1 N2 CONECT O1 1 C19 CONECT C21 3 C18 C20 C22 CONECT C20 3 C21 N2 O2 CONECT N2 3 C19 C20 HB CONECT O2 1 C20 CONECT C22 3 C21 C3 C23 CONECT C3 3 N3 C10 C22 CONECT C23 3 C22 C1 H23 CONECT C1 3 C2 C23 HA CONECT H6C1 1 C6 CONECT H7C1 1 C7 CONECT H8C1 1 C8 CONECT H9C1 1 C9 CONECT H2 1 C2 CONECT H1 1 N1 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HB 1 N2 CONECT H23 1 C23 CONECT HA 1 C1 END HET HB1 43 HETNAM HB1 RUTHENIUM-PYRIDOCARBAZOLE-1 FORMUL HB1 C23 H13 N3 O3 Ru1 RESIDUE HBA 15 CONECT C1' 3 O1' C1 H1' CONECT O1' 1 C1' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 HO4 CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 END HET HBA 15 HETNAM HBA P-HYDROXYBENZALDEHYDE FORMUL HBA C7 H6 O2 RESIDUE HBB 83 CONECT C1 4 C2 N22 C23 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 3 C2 C8 C4 CONECT C7 3 C8 C6 H7 CONECT C8 3 C3 C7 H8 CONECT C10 4 C11 O9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O14 N15 CONECT C16 4 C20 N15 C17 H16 CONECT C19 4 C17 H191 H192 H193 CONECT C20 3 C16 O21 N22 CONECT N26 3 C27 C25 S32 CONECT C27 4 N26 C28 H271 H272 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C35 3 S32 C36 C40 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 O9 CONECT O9 2 C10 C6 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C17 4 C16 C19 C18 H17 CONECT C18 4 C17 H181 H182 H183 CONECT O21 1 C20 CONECT N22 3 C1 C20 H22 CONECT C23 4 C1 O24 C25 H23 CONECT O24 2 C23 H24 CONECT C25 4 N26 C23 H251 H252 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C30 C31 C28 H29 CONECT S32 4 N26 C35 O33 O34 CONECT O33 1 S32 CONECT O34 1 S32 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET HBB 83 HETSYN HBB N-[2-HYDROXY-2-(8-ISOPROPYL-6,9-DIOXO-2-OXA-7,10-DIAZA- HETSYN 2 HBB BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-E HETSYN 3 HBB THYL]-N-(3-METHYL-BUTYL)-BENZENESULFONAMIDE, INHIBITOR HETSYN 4 HBB 3 HETNAM HBB N-{(2R)-2-HYDROXY-2-[(8S,11S)-8-ISOPROPYL-6,9-DIOXO-2-O HETNAM 2 HBB XA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN HETNAM 3 HBB -11-YL]ETHYL}-N-ISOPENTYLBENZENESULFONAMIDE FORMUL HBB C30 H43 N3 O6 S1 RESIDUE HBC 43 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C7 4 C8 C11 C13 H71 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C7 C10 H111 H112 CONECT C12 4 C10 C13 C16 H12 CONECT C13 4 C7 C12 N1 C14 CONECT N1 3 C13 HN11 HN12 CONECT C14 3 C1 C13 O1 CONECT O1 1 C14 CONECT C15 3 C16 C20 H15 CONECT C16 3 C12 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET HBC 43 HETSYN HBC BICYCLO[2.2.1]HEPTANE HETNAM HBC (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHA HETNAM 2 HBC NONE FORMUL HBC C20 H21 N1 O1 RESIDUE HBD 17 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C1 O1' N1' CONECT O1' 1 C1' CONECT N1' 3 C1' HN'1 HN'2 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN'1 1 N1' CONECT HN'2 1 N1' CONECT HO4 1 O4 END HET HBD 17 HETNAM HBD 4-HYDROXYBENZAMIDE FORMUL HBD C7 H7 N1 O2 RESIDUE HBH 81 CONECT C1 4 C2 N22 C23 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 3 C2 C8 C4 CONECT C7 3 C8 C6 H7 CONECT C8 3 C3 C7 H8 CONECT C10 4 C11 O9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O14 N15 CONECT C16 4 C20 N15 C17 H16 CONECT C20 3 C16 O21 N22 CONECT N26 3 C27 C25 S32 CONECT C27 4 N26 C28 H271 H272 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C35 3 S32 C36 C40 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 O9 CONECT O9 2 C10 C6 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 O19 N19 CONECT O19 1 C18 CONECT N19 3 C18 H191 H192 CONECT O21 1 C20 CONECT N22 3 C1 C20 H22 CONECT C23 4 C1 O24 C25 H23 CONECT O24 2 C23 H24 CONECT C25 4 N26 C23 H251 H252 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C30 C31 C28 H29 CONECT S32 4 N26 C35 O33 O34 CONECT O33 1 S32 CONECT O34 1 S32 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H15 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 END HET HBH 81 HETSYN HBH 2-(11-{2-[BENZENESULFONYL-(3-METHYL-BUTYL)-AMINO]-1-HYD HETSYN 2 HBH ROXY-ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]H HETSYN 3 HBH EPTADECA-1(16),13(17),14-TRIEN-8-YL)-ACETAMIDE, INHIBIT HETSYN 4 HBH OR 2 HETNAM HBH 2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[ISOPENTYL(PHENYLSULFO HETNAM 2 HBH NYL)AMINO]ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2 HETNAM 3 HBH .2]HEPTADECA-1(15),13,16-TRIEN-8-YL]ACETAMIDE FORMUL HBH C29 H40 N4 O7 S1 RESIDUE HBI 30 CONECT N1 2 C2 C8A CONECT N2 3 C2 HN21 HN22 CONECT C2 3 N1 N2 N3 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N8 3 C8A C7 H8 CONECT C7 4 N8 C6 H71 H72 CONECT C6 3 C7 N5 C9 CONECT N5 2 C4A C6 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO1 CONECT C11 4 C10 H111 H112 H113 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 N3 CONECT H8 1 N8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO1 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET HBI 30 HETNAM HBI 7,8-DIHYDROBIOPTERIN FORMUL HBI C9 H13 N5 O3 RESIDUE HBK 24 CONECT O1A 2 C2B HO1A CONECT C1B 3 O1B C4B C8B CONECT O1B 2 C1B C2B CONECT C2B 4 O1A O1B C3B H2B CONECT C3B 3 C2B N3B O3B CONECT N3B 3 C3B C4B OHB CONECT O3B 1 C3B CONECT C4B 3 C1B N3B C5B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B O7B C8B CONECT O7B 2 C7B C9B CONECT C8B 3 C1B C7B H8B CONECT C9B 4 O7B H9B H9BA H9BB CONECT OHB 2 N3B HOHB CONECT HO1A 1 O1A CONECT H2B 1 C2B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H8B 1 C8B CONECT H9B 1 C9B CONECT H9BA 1 C9B CONECT H9BB 1 C9B CONECT HOHB 1 OHB END HET HBK 24 HETNAM HBK (2S)-2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-on HETNAM 2 HBK e FORMUL HBK C9 H9 N1 O5 RESIDUE HBL 30 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N5 2 C4A C6 CONECT N8 3 C8A C7 HN8 CONECT C6 3 N5 C7 C8 CONECT C7 4 N8 C6 HC71 HC72 CONECT C8 4 C6 O9 C9 HC8 CONECT O9 2 C8 HO9 CONECT C9 4 C8 C10 O10 HC9 CONECT C10 4 C9 H101 H102 H103 CONECT O10 2 C9 H10O CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN8 1 N8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HO9 1 O9 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H10O 1 O10 END HET HBL 30 HETNAM HBL 7,8-DIHYDRO-L-BIOPTERIN FORMUL HBL C9 H13 N5 O3 RESIDUE HBM 54 CONECT C2 3 C1 C3 H2 CONECT C4 3 C3 C5 O34 CONECT C6 3 C1 C5 N7 CONECT C10 3 C11 C8 C15 CONECT C11 3 C10 C12 H11 CONECT C1 3 C2 C6 C18 CONECT C3 3 C2 C4 H3 CONECT C5 3 C4 C6 N9 CONECT N7 3 C6 C8 HN7 CONECT C8 3 C10 N7 N9 CONECT N9 2 C5 C8 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CL16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 CL17 CONECT CL16 1 C13 CONECT CL17 1 C15 CONECT C18 3 C1 N19 O33 CONECT N19 3 C18 C20 HN19 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N28 3 C25 S29 HN28 CONECT S29 4 N28 C30 O31 O32 CONECT C30 4 S29 H301 H302 H303 CONECT O31 1 S29 CONECT O32 1 S29 CONECT O33 1 C18 CONECT O34 2 C4 HO34 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HN19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN28 1 N28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HO34 1 O34 END HET HBM 54 HETSYN HBM 2-(2,4-DICHLOROPHENYL)-4-HYDROXY-N-(2-{4-[(METHYLSULFON HETSYN 2 HBM YL)AMINO]PHENYL}ETHYL)-1H-BENZIMIDAZOLE-7-CARBOXAMIDE HETNAM HBM 2-(2,4-DICHLORO-PHENYL)-7-HYDROXY-1H-BENZOIMIDAZOLE-4-C HETNAM 2 HBM ARBOXYLIC ACID [2-(4-METHANESULFONYLAMINO-PHENYL)-ETHYL HETNAM 3 HBM ]-AMIDE FORMUL HBM C23 H20 Cl2 N4 O4 S1 RESIDUE HBN 37 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C8A C5 CONECT C8A 3 C1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 N1 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4A C6 H5 CONECT N1 3 C7 C HN1 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 N1 CA O CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT H1 1 C1 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 END HET HBN 37 HETSYN HBN L-HISTIDINE BETA NAPHTHYLAMIDE HETNAM HBN N-(2-NAPHTHYL)HISTIDINAMIDE FORMUL HBN C16 H16 N4 O1 RESIDUE HBO 24 CONECT O1A 2 C2B H1A CONECT C3B 3 N3B C2B O3B CONECT N3B 3 C3B C4B OHB CONECT C4B 3 N3B C1B C5B CONECT C1B 3 C4B O1B C8B CONECT O1B 2 C1B C2B CONECT C2B 4 O1A C3B O1B H2B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C5B C7B H6B CONECT C8B 3 C1B C7B H8B CONECT O3B 1 C3B CONECT OHB 2 N3B HHB CONECT C7B 3 C6B C8B O7B CONECT O7B 2 C7B C9B CONECT C9B 4 O7B H9B3 H9B2 H9B1 CONECT H1A 1 O1A CONECT H2B 1 C2B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H8B 1 C8B CONECT HHB 1 OHB CONECT H9B3 1 C9B CONECT H9B2 1 C9B CONECT H9B1 1 C9B END HET HBO 24 HETNAM HBO 2,4-DIHYDROXY-7-(METHYLOXY)-2H-1,4-BENZOXAZIN-3(4H)-ONE FORMUL HBO C9 H9 N1 O5 RESIDUE HBP 51 CONECT C1 4 N2 C2 H1A H1B CONECT C5 4 C2 C8 H6 H7 CONECT O10 2 N9 H10A CONECT N9 2 O10 C8A CONECT C8A 3 N9 C7 H8 CONECT C7 3 C8A C6 N2 CONECT C6 3 C7 C5A H6A CONECT C4 3 C3 C5A H4A CONECT C3 3 C4 N2 H3A CONECT N2 3 C1 C7 C3 CONECT C2 4 C1 C5 H4 H3 CONECT C5A 3 C6 C4 H5 CONECT C8 4 C5 C11 H10 H9 CONECT C11 4 C8 C14 H12 H13 CONECT C14 4 C11 C17 H15 H16 CONECT C17 4 C14 N20 H18 H19 CONECT N20 3 C17 C21 C25 CONECT C21 3 N20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 N20 C24 C26 CONECT C26 3 C25 N27 H26 CONECT N27 2 C26 O28 CONECT O28 2 N27 H28 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H10A 1 O10 CONECT H8 1 C8A CONECT H6A 1 C6 CONECT H4A 1 C4 CONECT H3A 1 C3 CONECT H4 1 C2 CONECT H3 1 C2 CONECT H5 1 C5A CONECT H10 1 C8 CONECT H9 1 C8 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 O28 END HET HBP 51 HETNAM HBP 1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME FORMUL HBP C19 H26 N4 O2 2+ RESIDUE HBQ 37 CONECT C1 3 C2 N2 O1 CONECT C2 4 C1 C9 N1 H2 CONECT C3 3 C4 C8 N1 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 F1 CONECT C8 3 C3 C7 H8 CONECT C9 4 C2 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 N1 O2 O3 CONECT C12 4 C13 C14 O2 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT F1 1 C7 CONECT N1 3 C2 C3 C11 CONECT N2 3 C1 C4 HN2 CONECT O1 1 C1 CONECT O2 2 C11 C12 CONECT O3 1 C11 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN2 1 N2 END HET HBQ 37 HETNAM HBQ ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOX HETNAM 2 HBQ ALINE-1(2H)-CARBOXYLATE FORMUL HBQ C14 H17 F1 N2 O3 RESIDUE HBR 14 CONECT C4 4 C3 H41 H42 H43 CONECT C3 4 C4 O7 C2 H3 CONECT O7 2 C3 HO7 CONECT C2 3 C3 C1 O2 CONECT C1 4 C2 H11 H12 H13 CONECT O2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET HBR 14 HETNAM HBR R,3-HYDROXYBUTAN-2-ONE FORMUL HBR C4 H8 O2 RESIDUE HBS 14 CONECT C4 4 C3 H41 H42 H43 CONECT C3 4 C4 O7 C2 H3 CONECT O7 2 C3 HO7 CONECT C2 3 C3 C1 O2 CONECT C1 4 C2 H11 H12 H13 CONECT O2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET HBS 14 HETNAM HBS S,3-HYDROXYBUTAN-2-ONE FORMUL HBS C4 H8 O2 RESIDUE HBT 42 CONECT O2 1 N2 CONECT N2 3 O2 O3 C13 CONECT O3 1 N2 CONECT C13 3 N2 C12 C8 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 C7 CONECT C7 3 C8 O1 N1 CONECT O1 1 C7 CONECT N1 3 C7 C6 HN1 CONECT C6 3 N1 C14 S1 CONECT C14 3 C6 C15 C16 CONECT C15 3 C14 N3 O4 CONECT N3 3 C15 HN3 HN3A CONECT O4 1 C15 CONECT S1 2 C6 C5 CONECT C5 3 S1 C4 C16 CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C1 C2 H3 CONECT C1 4 C3 H1 H1A H1B CONECT C2 4 C3 C17 H2 H2A CONECT C17 4 C2 C16 H17 H17A CONECT C16 3 C14 C5 C17 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H17 1 C17 CONECT H17A 1 C17 END HET HBT 42 HETNAM HBT (6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6, HETNAM 2 HBT 7-tetrahydro-1-benzothiophene-3-carboxamide FORMUL HBT C17 H17 N3 O4 S1 RESIDUE HBU 20 CONECT O1 2 C2 HO11 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 HC41 HC42 CONECT C5 3 C4 O8 C9 CONECT O8 1 C5 CONECT C9 4 C5 P10 HC91 HC92 CONECT P10 4 C9 O13 O14 C15 CONECT O13 1 P10 CONECT O14 2 P10 H141 CONECT C15 4 P10 H151 H152 H153 CONECT HO11 1 O1 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H141 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET HBU 20 HETNAM HBU 4-[HYDROXY-[METHYL-PHOSPHINOYL]]-3-OXO-BUTANOIC ACID FORMUL HBU C5 H9 O5 P1 RESIDUE HBX 14 CONECT C1' 3 O1' C1 H1' CONECT O1' 1 C1' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET HBX 14 HETNAM HBX benzaldehyde FORMUL HBX C7 H6 O1 RESIDUE HBY 42 CONECT C1 4 C2 C13 N1 H1 CONECT C2 3 C1 N2 S1 CONECT C3 3 C4 C8 N2 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 N1 O1 O2 CONECT C10 4 C12 C11 O2 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT C13 4 C1 S2 H131 H132 CONECT C14 4 S2 H141 H142 H143 CONECT C15 4 O3 H151 H152 H153 CONECT N1 3 C1 C4 C9 CONECT N2 3 C2 C3 HN2 CONECT O1 1 C9 CONECT O2 2 C9 C10 CONECT O3 2 C6 C15 CONECT S1 1 C2 CONECT S2 2 C13 C14 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN2 1 N2 END HET HBY 42 HETSYN HBY HBY 097 HETNAM HBY (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3 HETNAM 2 HBY ,4-DIHYDROQUINOXALIN-2(1H)-THIONE FORMUL HBY C15 H20 N2 O3 S2 RESIDUE HBZ 42 CONECT O5 2 C1 C5 CONECT C1 4 O5 C2 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O12 2 C12 HO12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO12 1 O12 END HET HBZ 42 HETNAM HBZ N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-beta-D-glucopy HETNAM 2 HBZ ranosylamine FORMUL HBZ C14 H18 N2 O8 RESIDUE HC0 24 CONECT S1 2 FE1 FE2 CONECT S2 2 FE1 FE2 CONECT O1 3 FE1 HO11 HO12 CONECT O8 1 C8 CONECT O3 1 C3 CONECT O4 1 C4 CONECT O5 1 C5 CONECT O6 1 C6 CONECT O7 1 C7 CONECT C3 3 FE1 O3 H33 CONECT C4 3 FE1 O4 H44 CONECT C5 3 FE1 FE2 O5 CONECT C6 3 FE2 O6 H66 CONECT C7 3 FE2 O7 H77 CONECT C8 3 FE2 O8 H88 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT H33 1 C3 CONECT H44 1 C4 CONECT H66 1 C6 CONECT H77 1 C7 CONECT H88 1 C8 END HET HC0 24 HETNAM HC0 2 IRON/2 SULFUR/6 CARBONYL/1 WATER INORGANIC CLUSTER FORMUL HC0 C6 H7 Fe2 O7 S2 RESIDUE HC1 24 CONECT S1 2 FE1 FE2 CONECT S2 2 FE1 FE2 CONECT O1 3 FE1 HO11 HO12 CONECT O2 3 FE2 HO21 HO22 CONECT O3 1 C3 CONECT O4 1 C4 CONECT O5 1 C5 CONECT O6 1 C6 CONECT O7 1 C7 CONECT C3 3 FE1 O3 H33 CONECT C4 3 FE1 O4 H44 CONECT C5 3 FE1 FE2 O5 CONECT C6 3 FE2 O6 H66 CONECT C7 3 FE2 O7 H77 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT H33 1 C3 CONECT H44 1 C4 CONECT H66 1 C6 CONECT H77 1 C7 END HET HC1 24 HETNAM HC1 2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER FORMUL HC1 C5 H8 Fe2 O7 S2 RESIDUE HC2 75 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 O2 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O1 2 C3 HO1 CONECT O2 2 C20 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET HC2 75 HETSYN HC2 (3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL HETNAM HC2 20-HYDROXYCHOLESTEROL FORMUL HC2 C27 H46 O2 RESIDUE HC3 75 CONECT C18 4 C13 H181 H182 H183 CONECT C13 4 C18 C12 C14 C17 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 C19 C1 C5 CONECT C19 4 C10 H191 H192 H193 CONECT C1 4 C10 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O1 C4 H3 CONECT O1 2 C3 HO1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C9 C7 C14 H8 CONECT C14 4 C13 C8 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 O2 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O2 2 C25 HO2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO2 1 O2 END HET HC3 75 HETSYN HC3 (3BETA)-CHOLEST-5-ENE-3,25-DIOL HETNAM HC3 25-HYDROXYCHOLESTEROL FORMUL HC3 C27 H46 O2 RESIDUE HC4 20 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C1' H3 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O4' 2 C4' HO4' CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO4' 1 O4' END HET HC4 20 HETSYN HC4 PARA-COUMARIC ACID HETNAM HC4 4'-HYDROXYCINNAMIC ACID FORMUL HC4 C9 H8 O3 RESIDUE HC5 44 CONECT CAC 4 CAD HAC1 HAC2 HAC3 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 3 CAG OAI OAK CONECT OAI 1 CAH CONECT OAK 2 CAH CAP CONECT CAP 4 OAK CAQ CAO HAP CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 3 CAQ OAL OAS CONECT OAL 2 CAR HOAL CONECT OAS 1 CAR CONECT CAO 4 CAP NAN HAO1 HAO2 CONECT NAN 4 CAO CAT CAJ CAM CONECT CAT 4 NAN HAT1 HAT2 HAT3 CONECT CAJ 4 NAN HAJ1 HAJ2 HAJ3 CONECT CAM 4 NAN HAM1 HAM2 HAM3 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAP 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HOAL 1 OAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM END HET HC5 44 HETSYN HC5 HEXANOYLCARNITINE HETNAM HC5 (R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-A HETNAM 2 HC5 MINIUM FORMUL HC5 C13 H26 N1 O4 1+ RESIDUE HC6 64 CONECT CAC 4 NAA CAD HAC HACA CONECT NAA 4 CAC CBA CBB CAB CONECT CBA 4 NAA HBA HBAA HBAB CONECT CBB 4 NAA HBB HBBA HBBB CONECT CAB 4 NAA CAF HAB HABA CONECT CAF 4 CAB OAE HAF HAFA CONECT OAE 2 CAF CAD CONECT CAD 4 CAC OAE OBC CAG CONECT OBC 2 CAD H33 CONECT CAG 3 CAD CAL CAH CONECT CAL 3 CAG CAK HAL CONECT CAK 3 CAL CAJ HAK CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAK CAI CAM CONECT CAM 3 CAJ CAR CAN CONECT CAR 3 CAM CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAQ CAO CAS CONECT CAS 4 CAP OBD CAX OAT CONECT OBD 2 CAS H34 CONECT CAX 4 CAS NAW HAX HAXA CONECT OAT 2 CAS CAU CONECT CAU 4 OAT CAV HAU HAUA CONECT CAV 4 CAU NAW HAV HAVA CONECT NAW 4 CAX CAV CAZ CAY CONECT CAZ 4 NAW HAZ HAZA HAZB CONECT CAY 4 NAW HAY HAYA HAYB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY CONECT H33 1 OBC CONECT H34 1 OBD END HET HC6 64 HETNAM HC6 (2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimet HETNAM 2 HC6 hylmorpholin-4-ium) FORMUL HC6 C24 H34 N2 O4 2+ RESIDUE HC7 69 CONECT CAW 4 NBG CBE H1AW H2AW CONECT NBG 4 CAW CAC CAD CAT CONECT CAC 4 NBG H1AC H2AC H3AC CONECT CAD 4 NBG H1AD H2AD H3AD CONECT CAT 4 NBG CAR H1AT H2AT CONECT CAR 4 CAT OAX H1AR H2AR CONECT OAX 2 CAR CBE CONECT CBE 4 CAW OAX OAG CBD CONECT OAG 2 CBE HOAG CONECT CBD 3 CBE CAQ CAP CONECT CAQ 3 CBD CAO HAQ CONECT CAO 3 CAQ CBC HAO CONECT CAP 3 CBD CAN HAP CONECT CAN 3 CAP CBC HAN CONECT CBC 3 CAO CAN CBB CONECT CBB 3 CBC CAM CAL CONECT CAM 3 CBB CAK HAM CONECT CAK 3 CAM CBA HAK CONECT CAL 3 CBB CAJ HAL CONECT CAJ 3 CAL CBA HAJ CONECT CBA 3 CAK CAJ CAZ CONECT CAZ 3 CBA OAE CAV CONECT OAE 1 CAZ CONECT CAV 4 CAZ NBF H1AV H2AV CONECT NBF 4 CAV CAA CAB CAU CONECT CAA 4 NBF H1AA H2AA H3AA CONECT CAB 4 NBF H1AB H2AB H3AB CONECT CAU 4 NBF CAS H1AU H2AU CONECT CAS 4 CAU OAY H1AS H2AS CONECT OAY 2 CAS PBH CONECT PBH 4 OAY OAH OAI OAF CONECT OAH 2 PBH H34 CONECT OAI 1 PBH CONECT OAF 2 PBH H35 CONECT H1AW 1 CAW CONECT H2AW 1 CAW CONECT H1AC 1 CAC CONECT H2AC 1 CAC CONECT H3AC 1 CAC CONECT H1AD 1 CAD CONECT H2AD 1 CAD CONECT H3AD 1 CAD CONECT H1AT 1 CAT CONECT H2AT 1 CAT CONECT H1AR 1 CAR CONECT H2AR 1 CAR CONECT HOAG 1 OAG CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT H1AV 1 CAV CONECT H2AV 1 CAV CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H3AA 1 CAA CONECT H1AB 1 CAB CONECT H2AB 1 CAB CONECT H3AB 1 CAB CONECT H1AU 1 CAU CONECT H2AU 1 CAU CONECT H1AS 1 CAS CONECT H2AS 1 CAS CONECT H34 1 OAH CONECT H35 1 OAF END HET HC7 69 HETSYN HC7 2-{4-[4-(2-{dimethyl[2-(phosphonatooxy)ethyl]azaniumyl} HETSYN 2 HC7 acetyl)phenyl]phenyl}-2-hydroxy-4,4-dimethylmorpholin-4 HETSYN 3 HC7 -ium HETNAM HC7 (2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}ace HETNAM 2 HC7 tyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-iu HETNAM 3 HC7 m FORMUL HC7 C24 H35 N2 O7 P1 2+ RESIDUE HC8 37 CONECT O21 1 C19 CONECT C19 3 O21 C20 C18 CONECT C20 4 C19 H20 H20A H20B CONECT C18 3 C19 C5 C16 CONECT C5 3 C18 C4 C6 CONECT C4 4 C5 C2 H4 H4A CONECT C2 3 C4 O3 C1 CONECT O3 1 C2 CONECT C1 4 C2 H1 H1A H1B CONECT C16 3 C18 O17 C15 CONECT O17 2 C16 HO17 CONECT C15 3 C16 C7 C13 CONECT C7 3 C15 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C13 3 C15 O14 C12 CONECT O14 2 C13 HO14 CONECT C12 3 C13 C9 H12 CONECT C9 3 C12 C8 O10 CONECT C8 3 C7 C9 H8 CONECT O10 2 C9 C11 CONECT C11 4 O10 H11 H11A H11B CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO17 1 O17 CONECT H6 1 C6 CONECT HO14 1 O14 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET HC8 37 HETNAM HC8 1-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)prop HETNAM 2 HC8 an-2-one FORMUL HC8 C16 H16 O5 RESIDUE HC9 75 CONECT C1 4 C2 C10 H1 H1A CONECT O1 2 C3 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C22 HO2 CONECT C3 4 O1 C2 C4 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 O2 C20 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET HC9 75 HETNAM HC9 (3alpha,8alpha,22R)-cholest-5-ene-3,22-diol FORMUL HC9 C27 H46 O2 RESIDUE HCA 24 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C7 O7 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 O3 O4 CONECT C7 3 C3 O5 O6 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C6 CONECT O4 2 C6 HO4 CONECT O5 1 C7 CONECT O6 2 C7 HO6 CONECT O7 2 C3 HO7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET HCA 24 HETNAM HCA 3-HYDROXY-3-CARBOXY-ADIPIC ACID FORMUL HCA C7 H10 O7 RESIDUE HCB 174 CONECT CO 4 N21 N22 N23 N24 CONECT N21 3 CO C1 C4 CONECT N22 3 CO C6 C9 CONECT N23 3 CO C11 C14 CONECT N24 3 CO C16 C19 CONECT C1 4 N21 C20 C2 C19 CONECT C20 4 C1 H201 H202 H203 CONECT C2 4 C1 C25 C26 C3 CONECT C25 4 C2 H251 H252 H253 CONECT C26 4 C2 C27 H261 H262 CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 H291 H292 CONECT C3 4 C2 C30 C4 H3 CONECT C30 4 C3 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O34 N33 CONECT O34 1 C32 CONECT N33 3 C32 H331 H332 CONECT C4 3 N21 C3 C5 CONECT C5 3 C4 C35 C6 CONECT C35 4 C5 H351 H352 H353 CONECT C6 3 N22 C5 C7 CONECT C7 4 C6 C36 C37 C8 CONECT C36 4 C7 H361 H362 H363 CONECT C37 4 C7 C38 H371 H372 CONECT C38 3 C37 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 H401 H402 CONECT C8 4 C7 C41 C9 H8 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 H451 H452 CONECT C9 3 N22 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 N23 C10 C12 CONECT C12 4 C11 C46 C47 C13 CONECT C46 4 C12 H461 H462 H463 CONECT C47 4 C12 H471 H472 H473 CONECT C13 4 C12 C48 C14 H13 CONECT C48 4 C13 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 C49 O51 N52 CONECT O51 1 C50 CONECT N52 3 C50 H521 H522 CONECT C14 3 N23 C13 C15 CONECT C15 3 C14 C53 C16 CONECT C53 4 C15 H531 H532 H533 CONECT C16 3 N24 C15 C17 CONECT C17 4 C16 C54 C55 C18 CONECT C54 4 C17 H541 H542 H543 CONECT C55 4 C17 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 3 C56 O58 N59 CONECT O58 1 C57 CONECT N59 3 C57 C1P H59 CONECT C18 4 C17 C60 C19 H18 CONECT C60 4 C18 C61 H601 H602 CONECT C61 3 C60 O63 N62 CONECT O63 1 C61 CONECT N62 3 C61 H621 H622 CONECT C19 4 N24 C1 C18 H19 CONECT C1P 4 N59 C2P H1P1 H1P2 CONECT C2P 4 C1P C3P O3 H2P CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT O3 2 C2P P CONECT O4 1 P CONECT O5 1 P CONECT P 4 O3 O4 O5 O2 CONECT O2 2 P C3R CONECT C3R 4 O2 C2R C4R H3R CONECT C2R 4 C3R O7R C1R H2R CONECT O7R 2 C2R H7R CONECT C1R 4 C2R O6R N1B H1R CONECT O6R 2 C1R C4R CONECT C4R 4 C3R O6R C5R H4R CONECT C5R 4 C4R O8R H5R1 H5R2 CONECT O8R 2 C5R H8R CONECT N1B 3 C1R C8B C2B CONECT C8B 3 N1B C9B C7B CONECT C2B 3 N1B N3B H2B CONECT N3B 2 C2B C9B CONECT C9B 3 C8B N3B C4B CONECT C4B 3 C9B C5B H4B CONECT C5B 3 C4B O5M C6B CONECT O5M 2 C5B H5M CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C8B C6B H7B CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H8 1 C8 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H10 1 C10 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H13 1 C13 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H59 1 N59 CONECT H18 1 C18 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H19 1 C19 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT H3R 1 C3R CONECT H2R 1 C2R CONECT H7R 1 O7R CONECT H1R 1 C1R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H8R 1 O8R CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H5M 1 O5M CONECT H6B 1 C6B CONECT H7B 1 C7B END HET HCB 174 HETNAM HCB 5-HYDROXYBENZIMIDAZOLYLCOBAMIDE FORMUL HCB C60 H84 Co1 N13 O15 P1 2+ RESIDUE HCC 31 CONECT C1 3 C2 C6 O19 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C11 H9 CONECT O10 2 C5 H10 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 1 C7 CONECT O18 2 C14 H18 CONECT O19 2 C1 H19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 O18 CONECT H19 1 O19 END HET HCC 31 HETNAM HCC 2',4,4'-TRIHYDROXYCHALCONE FORMUL HCC C15 H12 O4 RESIDUE HCD 75 CONECT C1 4 C2 C10 H1 H1A CONECT O1 2 C3 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C20 HO2 CONECT C3 4 O1 C2 C4 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT C20 4 O2 C17 C21 C22 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET HCD 75 HETSYN HCD 20S-hydroxycholesterol HETNAM HCD (3alpha,8alpha)-cholest-5-ene-3,20-diol FORMUL HCD C27 H46 O2 RESIDUE HCE 50 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB S5' H8 H9 CONECT S5' 2 CG C5' CONECT C5' 4 S5' C4' H10 H11 CONECT C4' 4 C5' C1' C3' H12 CONECT C1' 4 C4' N1' H13 H14 CONECT C3' 4 C4' O3' C2' H15 CONECT O3' 2 C3' H16 CONECT C2' 4 C3' N1' H17 H18 CONECT N1' 3 C1' C2' C10 CONECT C10 4 N1' C9 H20 H21 CONECT C9 3 C10 C8 C4 CONECT C8 3 C9 N7 H22 CONECT N7 3 C8 C5 H23 CONECT C5 3 N7 C4 C6 CONECT C4 3 C9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H24 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H25 H26 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 C5' CONECT H11 1 C5' CONECT H12 1 C4' CONECT H13 1 C1' CONECT H14 1 C1' CONECT H15 1 C3' CONECT H16 1 O3' CONECT H17 1 C2' CONECT H18 1 C2' CONECT H20 1 C10 CONECT H21 1 C10 CONECT H22 1 C8 CONECT H23 1 N7 CONECT H24 1 C2 CONECT H25 1 N6 CONECT H26 1 N6 END HET HCE 50 HETSYN HCE homocysteine-DADMe-Immucillin-A HETNAM HCE {(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)me HETNAM 2 HCE thyl]-4-hydroxypyrrolidin-3-yl}-L-methionine FORMUL HCE C16 H24 N6 O3 S1 RESIDUE HCG 40 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 HS CONECT O18 1 C13 CONECT O19 2 C1 H19 CONECT O20 1 C1 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 H30 HC1 CONECT C31 3 C30 O42 O43 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HS 1 S17 CONECT H19 1 O19 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H43 1 O43 CONECT HC1 1 C30 END HET HCG 40 HETNAM HCG DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE FORMUL HCG C11 H19 N3 O6 S1 RESIDUE HCI 21 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET HCI 21 HETSYN HCI 3PP; 3-PHENYLPROPIONIC ACID HETNAM HCI HYDROCINNAMIC ACID FORMUL HCI C9 H10 O2 RESIDUE HCL 22 CONECT C 3 O CA OXT CONECT N 3 CA H2 H CONECT O 1 C CONECT CL 1 C2 CONECT C1 3 C2 C5 CA CONECT C2 3 CL C1 C3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C6 H4 CONECT O4 2 C6 HO4 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 O4 C5 CONECT CA 4 C N C1 HA CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HA 1 CA CONECT HXT 1 OXT END HET HCL 22 HETNAM HCL (2S)-2-azanyl-2-[2-chloranyl-3,5-bis(oxidanyl)phenyl]et HETNAM 2 HCL hanoic acid FORMUL HCL C8 H8 Cl1 N1 O4 RESIDUE HCM 21 CONECT C1 4 S2 H11 H12 H13 CONECT S2 2 C1 SD CONECT SD 2 S2 CG CONECT CG 4 SD CB HG1 HG2 CONECT CB 4 CG CA HB2 HB1 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA H H2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB2 1 CB CONECT HB1 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N END HET HCM 21 HETSYN HCM S-methylsulfanyl-homocystein HETNAM HCM (2S)-2-amino-4-(methyldisulfanyl)butanoic acid FORMUL HCM C5 H11 N1 O2 S2 RESIDUE HCN 28 CONECT S1 4 FE1 FE2 C9 HS1 CONECT S2 4 FE1 FE2 C10 HS2 CONECT O1 2 C10 C9 CONECT C10 4 S2 O1 H10 H10A CONECT C9 4 S1 O1 H9 H9A CONECT O3 1 C3 CONECT N4 1 C4 CONECT O5 1 C5 CONECT N6 1 C6 CONECT O7 1 C7 CONECT C3 3 FE1 O3 H3 CONECT C4 2 FE1 N4 CONECT C5 3 FE1 FE2 O5 CONECT C6 2 FE2 N6 CONECT C7 3 FE2 O7 H7 CONECT O2 3 FE2 HO2 H12 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H3 1 C3 CONECT H7 1 C7 CONECT HO2 1 O2 CONECT HS1 1 S1 CONECT HS2 1 S2 CONECT H12 1 O2 END HET HCN 28 HETNAM HCN 2 IRON/2 SULFUR/3 CARBONYL/2 CYANIDE/WATER/METHYLETHER HETNAM 2 HCN CLUSTER FORMUL HCN C7 H10 Fe2 N2 O5 S2 RESIDUE HCO 78 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C1D C4D CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 4 C2B C4B CAB H3B3 CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB OAB CONECT CBB 3 CAB HBB1 HBB2 CONECT OAB 2 CAB HO1 CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 4 C2C C4C CAC H3C3 CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT H3B3 1 C3B CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H3C3 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT HO1 1 OAB END HET HCO 78 HETNAM HCO 2-ACETYL-PROTOPORPHYRIN IX FORMUL HCO C34 H34 Fe1 N4 O5 RESIDUE HCP 45 CONECT C3 3 C2 C4 O1 CONECT C2 3 C3 N1 C2A CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 HC6 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 N2 HC4 CONECT N2 2 C4A C CONECT C 4 N2 CA1 CA2 P2 CONECT CA1 4 C CB1 HA11 HA12 CONECT CB1 4 CA1 CB2 HB11 HB12 CONECT CB2 4 CB1 CA2 HB21 HB22 CONECT CA2 4 C CB2 HA21 HA22 CONECT P2 4 C O6 O7 O8 CONECT O6 2 P2 HO6 CONECT O7 1 P2 CONECT O8 2 P2 HO8 CONECT O1 2 C3 HO1 CONECT C2A 4 C2 HC21 HC22 HC23 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 O2 HC51 HC52 CONECT O2 2 C5A P1 CONECT P1 4 O2 O5 O3 O4 CONECT O5 1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT HC6 1 C6 CONECT HC4 1 C4A CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT HO1 1 O1 CONECT HC21 1 C2A CONECT HC22 1 C2A CONECT HC23 1 C2A CONECT HC51 1 C5A CONECT HC52 1 C5A CONECT HO3 1 O3 CONECT HO4 1 O4 END HET HCP 45 HETNAM HCP 1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PY HETNAM 2 HCP RIDIN-4-YL}METHYLENE)AMINO]CYCLOPENTYLPHOSPHONIC ACID FORMUL HCP C13 H20 N2 O8 P2 RESIDUE HCR 75 CONECT C18 4 C13 H181 H182 H183 CONECT C13 4 C18 C12 C14 C17 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 C19 C1 C5 CONECT C19 4 C10 H191 H192 H193 CONECT C1 4 C10 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O1 C4 H3 CONECT O1 2 C3 HO1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 O2 C8 H7 CONECT O2 2 C7 HO2 CONECT C8 4 C9 C7 C14 H8 CONECT C14 4 C13 C8 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C27 C26 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET HCR 75 HETSYN HCR (3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL HETNAM HCR 7-HYDROXYCHOLESTEROL FORMUL HCR C27 H46 O2 RESIDUE HCS 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG HD CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 SD CONECT HXT 1 OXT END HET HCS 17 HETNAM HCS 2-AMINO-4-MERCAPTO-BUTYRIC ACID FORMUL HCS C4 H9 N1 O2 S1 RESIDUE HCT 23 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 O3 O4 CONECT C7 3 C3 O5 O6 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C6 CONECT O4 2 C6 HO4 CONECT O5 2 C7 HO5 CONECT O6 1 C7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET HCT 23 HETNAM HCT (2R)-butane-1,2,4-tricarboxylic acid FORMUL HCT C7 H10 O6 RESIDUE HCV 52 CONECT C8 3 O1 C9 N1 CONECT O1 1 C8 CONECT O2 1 C13 CONECT C9 4 C8 C10 H9 H9A CONECT C13 3 O2 C12 O3 CONECT C12 4 C13 C11 N2 H12 CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C9 C11 H10 H10A CONECT N2 3 C12 HN2 HN2A CONECT O3 2 C13 HO3 CONECT N1 3 C8 C5 HN1 CONECT C5 4 N1 C6 C4 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 S H7 H7A CONECT S 2 C7 HS CONECT C4 3 C5 O N CONECT O 1 C4 CONECT N 3 C4 C3 HN CONECT C3 4 N C1 C14 H3 CONECT C1 4 C3 C C2 H1 CONECT C 4 C1 H HA HB CONECT C2 4 C1 H2 H2A H2B CONECT C14 3 C3 O5 O4 CONECT O5 1 C14 CONECT O4 2 C14 HO4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HS 1 S CONECT HN 1 N CONECT H3 1 C3 CONECT H1 1 C1 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HO4 1 O4 END HET HCV 52 HETSYN HCV Delta-L-alpha-aminoadipoyl-L-homocysteinyl-D-valine HETNAM HCV N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-D-val HETNAM 2 HCV ine FORMUL HCV C15 H27 N3 O6 S1 RESIDUE HCW 62 CONECT OBH 1 CAV CONECT CAV 3 OBH NAF NAE CONECT NAF 3 CAV CAW HAF CONECT CAW 3 NAF CBB CAX CONECT CBB 3 CAW CBA HBB CONECT CBA 3 CBB CAZ HBA CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CBA CAY CBC CONECT CBC 3 CAZ CBD NAG CONECT CBD 4 CBC HBD1 HBD2 HBD3 CONECT NAG 2 CBC NAH CONECT NAH 3 NAG CBE HAH CONECT CBE 3 NAH NAI NAJ CONECT NAI 3 CBE CBF HAI CONECT CBF 4 NAI CBG HBF1 HBF2 CONECT CBG 4 CBF NAJ HBG1 HBG2 CONECT NAJ 2 CBE CBG CONECT NAE 3 CAV CAS HAE CONECT CAS 3 NAE CAR CAT CONECT CAR 3 CAS CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAU CAN CONECT CAU 3 CAP CAT HAU CONECT CAT 3 CAS CAU HAT CONECT CAN 3 CAP CAO NAD CONECT CAO 4 CAN HAO1 HAO2 HAO3 CONECT NAD 2 CAN NAC CONECT NAC 3 NAD CAM HAC CONECT CAM 3 NAC NAB NAA CONECT NAB 2 CAM CAL CONECT CAL 4 NAB CAK HAL1 HAL2 CONECT CAK 4 CAL NAA HAK1 HAK2 CONECT NAA 3 CAM CAK HAA CONECT HAF 1 NAF CONECT HAE 1 NAE CONECT HBB 1 CBB CONECT HAX 1 CAX CONECT HBA 1 CBA CONECT HAY 1 CAY CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBD3 1 CBD CONECT HAH 1 NAH CONECT HAI 1 NAI CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAQ 1 CAQ CONECT HAU 1 CAU CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAC 1 NAC CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HAA 1 NAA END HET HCW 62 HETNAM HCW 1,3-BIS{4-[(1E)-N-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)ETHANEH HETNAM 2 HCW YDRAZONOYL]PHENYL}UREA FORMUL HCW C23 H28 N10 O1 RESIDUE HCX 25 CONECT P 4 O1P O2P O5' HP1 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C4 4 C7 C4' C1' H4 CONECT C7 4 C4 C1' H71 H72 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C4 C5' C3' H4' CONECT C1' 4 C4 C7 C2' H1' CONECT C3' 4 C2' C4' O3' H1 CONECT O3' 2 C3' H3' CONECT H2P 1 O2P CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT HP1 1 P END HET HCX 25 HETNAM HCX (SOUTH) BICYCLO[3.1.0]HEXANE FORMUL HCX C7 H13 O4 P1 RESIDUE HCY 56 CONECT C1 4 C2 C10 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C12 4 C11 C13 H121 H122 CONECT C11 4 C9 C12 O2 H11 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O3 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O4 CONECT C21 4 C20 O5 H211 H212 CONECT O1 1 C3 CONECT O2 2 C11 H2 CONECT O3 2 C17 H3 CONECT O4 1 C20 CONECT O5 2 C21 H5 CONECT H4 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 O3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H5 1 O5 END HET HCY 56 HETSYN HCY CORTISOL HETNAM HCY (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-di HETNAM 2 HCY one FORMUL HCY C21 H30 O5 RESIDUE HCZ 25 CONECT N01 3 S02 HN01 HN0A CONECT S02 4 N01 O03 O04 C05 CONECT O03 1 S02 CONECT O04 1 S02 CONECT C05 3 S02 C06 C10 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 S15 CONECT C08 3 C07 C09 N12 CONECT C09 3 C08 C10 H09 CONECT C10 3 C05 C09 CL11 CONECT CL11 1 C10 CONECT N12 3 C08 C13 HN12 CONECT C13 4 N12 N14 H13 H13A CONECT N14 3 C13 S15 HN14 CONECT S15 4 C07 N14 O16 O17 CONECT O16 1 S15 CONECT O17 1 S15 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H06 1 C06 CONECT H09 1 C09 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 END HET HCZ 25 HETNAM HCZ 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfon HETNAM 2 HCZ amide 1,1-dioxide FORMUL HCZ C7 H8 Cl1 N3 O4 S2 RESIDUE HD1 67 CONECT O1 1 C14 CONECT C14 3 O1 N4 C5 CONECT N4 3 C14 C15 H4 CONECT C15 4 N4 C20 C16 H15 CONECT C20 4 C15 C19 C21 H20 CONECT C19 4 C20 C18 H191 H192 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 O2 C24 CONECT C23 4 C22 C18 H231 H232 CONECT C18 4 C19 C23 C17 H18 CONECT C17 4 C18 C16 H171 H172 CONECT O2 2 C22 H2 CONECT C24 4 C22 C16 H241 H242 CONECT C16 4 C15 C17 C24 H16 CONECT C5 3 C14 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N2 N1 CONECT N2 3 C8 C12 C9 CONECT C12 4 N2 C11 H121 H122 CONECT C11 4 C12 N3 H111 H112 CONECT N3 3 C11 C13 C10 CONECT C13 4 N3 H131 H132 H133 CONECT C10 4 N3 C9 H101 H102 CONECT C9 4 N2 C10 H91C H92C CONECT N1 2 C8 C4 CONECT C4 3 C5 N1 S1 CONECT S1 2 C4 C3 CONECT C3 4 S1 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 H11C H12C H13C CONECT H4 1 N4 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H2 1 O2 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 END HET HD1 67 HETNAM HD1 6-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adam HETNAM 2 HD1 antyl]-2-propylsulfanyl-pyridine-3-carboxamide FORMUL HD1 C24 H36 N4 O2 S1 RESIDUE HD2 65 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 C8 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N7 CONECT N6 2 C1 C5 CONECT N7 3 C5 C27 H7 CONECT C8 4 C3 C9 C12 H8 CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C8 C11 H121 H122 CONECT C13 3 C2 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 C21 H16 CONECT C17 4 C16 C18 C25 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C24 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C16 C20 C22 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 O26 CONECT C24 4 C19 C23 H241 H242 CONECT C25 4 C17 C23 H251 H252 CONECT O26 2 C23 H26 CONECT C27 4 N7 C28 C31 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 4 C27 O30 H311 H312 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H7 1 N7 CONECT H27 1 C27 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H15 1 N15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H26 1 O26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H291 1 C29 CONECT H292 1 C29 END HET HD2 65 HETNAM HD2 4-cyclopentyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-2-[[(3 HETNAM 2 HD2 S)-oxolan-3-yl]amino]pyrimidine-5-carboxamide FORMUL HD2 C24 H34 N4 O3 RESIDUE HDA 13 CONECT NA 3 C OB CB CONECT C 3 NA O HC CONECT O 1 C CONECT OB 2 NA HOB CONECT CB 4 NA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD CONECT HC 1 C CONECT HOB 1 OB CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOD 1 OD2 END HET HDA 13 HETNAM HDA HADACIDIN FORMUL HDA C3 H5 N1 O4 RESIDUE HDB 34 CONECT C01 3 C02 C06 C07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 B CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 4 C01 N09 H071 H072 CONECT B 3 C04 O13 O14 CONECT N09 3 C07 C10 H09 CONECT C10 3 N09 N11 N12 CONECT N11 3 C10 H111 H112 CONECT N12 2 C10 H12 CONECT O13 2 B C15 CONECT O14 2 B C16 CONECT C15 4 O13 C16 C17 H15 CONECT C16 4 O14 C15 H161 H162 CONECT C17 4 C15 O18 H171 H172 CONECT O18 2 C17 H18 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H09 1 N09 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 O18 END HET HDB 34 HETNAM HDB (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BEN HETNAM 2 HDB ZYL)GUANIDINE FORMUL HDB C11 H16 B1 N3 O3 RESIDUE HDC 114 CONECT OAP 2 CAP H10 CONECT CAP 4 OAP C9P CBP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1' CONECT C1' 3 S1P O1' C2' CONECT O1' 1 C1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O2' C4' H3' CONECT O2' 2 C3' H2' CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' C10 H9'1 H9'2 CONECT C10 4 C9' H101 H102 H103 CONECT CBP 4 CAP CDP CEP CCP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CCP 4 CBP O6A H121 H122 CONECT O6A 2 CCP P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5B CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H11 H12 CONECT C4B 4 C5B O4B C3B H4' CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H1' CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2 CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A HN61 HN62 CONECT C2B 4 C1B O2B C3B H3 CONECT O2B 2 C2B H4 CONECT C3B 4 C4B C2B O3B H5 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O9A O8A O7A CONECT O9A 1 P3B CONECT O8A 2 P3B HO8 CONECT O7A 2 P3B HO7 CONECT H10 1 OAP CONECT H1 1 CAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H2' 1 O2' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H121 1 CCP CONECT H122 1 CCP CONECT HO5 1 O5A CONECT HO2 1 O2A CONECT H11 1 C5B CONECT H12 1 C5B CONECT H4' 1 C4B CONECT H1' 1 C1B CONECT H8 1 C8A CONECT H2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H3 1 C2B CONECT H4 1 O2B CONECT H5 1 C3B CONECT HO8 1 O8A CONECT HO7 1 O7A END HET HDC 114 HETSYN HDC 3R-HYDROXYDECANOYL-COA HETNAM HDC 3R-HYDROXYDECANOYL-COENZYME A FORMUL HDC C31 H54 N7 O18 P3 S1 RESIDUE HDD 76 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 4 C1D C3D CMD OND CONECT C3D 4 C2D C4D CAD O1D CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 C3D CGD CONECT O2D 1 CGD CONECT OND 2 C2D HND CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HND 1 OND END HET HDD 76 HETSYN HDD HEME HETNAM HDD CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE FORMUL HDD C34 H32 Fe1 N4 O5 RESIDUE HDE 82 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C1D C4D CONECT C1A 3 NA C2A CHA CONECT O1A 2 C2A CGA CONECT C1B 3 NB C2B CHB CONECT C1C 3 NC C2C CHC CONECT C1D 3 ND C2D CHD CONECT O1D 1 CGD CONECT C2A 4 C1A O1A C3A CAA CONECT O2A 1 CGA CONECT C2B 3 C1B C3B CMB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT O2D 2 CGD H38 CONECT C3A 4 C2A C4A CMA ONA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 3 NB C3B CHC CONECT C4C 3 NC C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 4 C3B CBB HAB HABA CONECT CAC 4 C3C CBC HAC HACA CONECT CAD 4 C3D CBD HAD HADA CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 4 CAB HBB HBBA HBBB CONECT CBC 4 CAC HBC HBCA HBCB CONECT CBD 4 CAD CGD HBD HBDA CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C4A HHB CONECT CHC 4 C1C C4B HHC HHCA CONECT CHD 4 C1D C4C HHD HHDA CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT ONA 2 C3A HONA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHCA 1 CHC CONECT HHD 1 CHD CONECT HHDA 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD CONECT HONA 1 ONA CONECT H38 1 O2D END HET HDE 82 HETNAM HDE CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S FORMUL HDE C34 H38 Fe1 N4 O5 RESIDUE HDF 43 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C10 CONECT C5 3 C4A C5A H5 CONECT C5A 3 C5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET HDF 43 HETNAM HDF 8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-DEAZ HETNAM 2 HDF AISOALLOXAZINE FORMUL HDF C16 H17 N3 O7 RESIDUE HDI 30 CONECT C12 4 O4 H121 H122 H123 CONECT C11 3 O3 O4 C10 CONECT O3 1 C11 CONECT O4 2 C12 C11 CONECT C10 4 C11 C9 H101 H102 CONECT N1 2 O2 C7 CONECT O2 2 N1 C9 CONECT C9 4 C10 O2 C8 HC9 CONECT C8 4 C9 C7 HC81 HC82 CONECT C7 3 N1 C8 C6 CONECT O1 2 C3 HO1 CONECT C5 3 C6 C4 HC5 CONECT C6 3 C7 C5 C1 CONECT C1 3 C6 C2 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 O1 C2 C4 CONECT C4 3 C5 C3 HC4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC9 1 C9 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HO1 1 O1 CONECT HC5 1 C5 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 END HET HDI 30 HETNAM HDI 3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID HETNAM 2 HDI METHYL ESTER FORMUL HDI C12 H13 N1 O4 RESIDUE HDL 22 CONECT O1A 2 C1 HO1A CONECT C1 3 O1A O1B C2 CONECT O1B 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 O5 N6 CONECT O5 1 C5 CONECT N6 3 C5 O6 H8 CONECT O6 2 N6 H9 CONECT HO1A 1 O1A CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H8 1 N6 CONECT H9 1 O6 END HET HDL 22 HETSYN HDL D-arabinohydroxamate HETNAM HDL D-arabinohydroxamic acid FORMUL HDL C5 H9 N1 O7 RESIDUE HDM 81 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT C1A 3 NA C2A CHA CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HP71 HP72 CONECT CBA 4 CAA CGA HP73 HP74 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA CSA CONECT CSA 4 O2A HSA1 HSA2 HSA3 CONECT C3A 3 C2A CMA C4A CONECT CMA 4 C3A HM81 HM82 HM83 CONECT C4A 3 NA C3A CHB CONECT CHB 3 C4A C1B HDM CONECT C1B 3 CHB NB C2B CONECT NB 3 FE C1B C4B CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HM11 HM12 HM13 CONECT C3B 3 C2B CAB C4B CONECT CAB 3 C3B CBB HV2A CONECT CBB 3 CAB HV2C HV2T CONECT C4B 3 NB C3B CHC CONECT CHC 3 C4B C1C HAM CONECT C1C 3 CHC NC C2C CONECT NC 3 FE C1C C4C CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HM31 HM32 HM33 CONECT C3C 3 C2C CAC C4C CONECT CAC 3 C3C CBC HV4A CONECT CBC 3 CAC HV4C HV4T CONECT C4C 3 NC C3C CHD CONECT CHD 3 C4C C1D HBM CONECT C1D 3 CHD ND C2D CONECT ND 3 FE C1D C4D CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HM51 HM52 HM53 CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D CHA CONECT CHA 3 C1A C4D HGM CONECT CAD 4 C3D CBD HP61 HP62 CONECT CBD 4 CAD CGD HP63 HP64 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CSD CONECT CSD 4 O2D HSD1 HSD2 HSD3 CONECT HP71 1 CAA CONECT HP72 1 CAA CONECT HP73 1 CBA CONECT HP74 1 CBA CONECT HSA1 1 CSA CONECT HSA2 1 CSA CONECT HSA3 1 CSA CONECT HM81 1 CMA CONECT HM82 1 CMA CONECT HM83 1 CMA CONECT HDM 1 CHB CONECT HM11 1 CMB CONECT HM12 1 CMB CONECT HM13 1 CMB CONECT HV2A 1 CAB CONECT HV2C 1 CBB CONECT HV2T 1 CBB CONECT HAM 1 CHC CONECT HM31 1 CMC CONECT HM32 1 CMC CONECT HM33 1 CMC CONECT HV4A 1 CAC CONECT HV4C 1 CBC CONECT HV4T 1 CBC CONECT HBM 1 CHD CONECT HM51 1 CMD CONECT HM52 1 CMD CONECT HM53 1 CMD CONECT HGM 1 CHA CONECT HP61 1 CAD CONECT HP62 1 CAD CONECT HP63 1 CBD CONECT HP64 1 CBD CONECT HSD1 1 CSD CONECT HSD2 1 CSD CONECT HSD3 1 CSD END HET HDM 81 HETNAM HDM DIMETHYL PROPIONATE ESTER HEME FORMUL HDM C36 H36 Fe1 N4 O4 RESIDUE HDN 7 CONECT N1 2 N2 HN1 CONECT N2 2 N1 C1 CONECT C1 4 N2 H11 H12 H13 CONECT HN1 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET HDN 7 HETNAM HDN METHYLHYDRAZINE FORMUL HDN C1 H4 N2 RESIDUE HDP 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5B CONECT C5B 4 O5' C4' H5'1 H5'' CONECT C4' 4 C5B C3' C5' H4' CONECT C1' 4 N1 C2' C6' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H51 H52 H53 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5'1 1 C5B CONECT H5'' 1 C5B CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HOP3 1 OP3 END HET HDP 39 HETNAM HDP [(1S,6S)-6-HYDROXY-4-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYR HETNAM 2 HDP IMIDIN-1(2H)-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PH HETNAM 3 HDP OSPHATE FORMUL HDP C12 H17 N2 O7 P1 RESIDUE HDS 54 CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT S1 4 C1 O1S O2S O3S CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O3S 2 S1 HOS3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HOS3 1 O3S END HET HDS 54 HETNAM HDS 1-HEXADECANOSULFONIC ACID FORMUL HDS C16 H34 O3 S1 RESIDUE HDT 40 CONECT C22 3 C17 C21 H22 CONECT N1 3 C2 C6 C9 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 C5 N7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 N15 CONECT C9 3 N1 C10 C8 CONECT C8 3 C9 N7 H8 CONECT C12 3 C11 N13 H12 CONECT C17 3 C22 C18 N16 CONECT C14 3 N15 N16 N13 CONECT N15 2 C10 C14 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 S23 C21 CONECT O26 1 S23 CONECT S23 4 C20 O26 O25 N24 CONECT O25 1 S23 CONECT N24 3 S23 H241 H242 CONECT C21 3 C22 C20 H21 CONECT N16 3 C17 C14 H16 CONECT N13 2 C12 C14 CONECT N7 2 C6 C8 CONECT H22 1 C22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H21 1 C21 CONECT H16 1 N16 END HET HDT 40 HETNAM HDT 4-[(4-IMIDAZO[1,2-A]PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]BE HETNAM 2 HDT NZENESULFONAMIDE FORMUL HDT C17 H14 N6 O2 S1 RESIDUE HDU 33 CONECT O20 1 C18 CONECT C18 3 O20 C19 N17 CONECT C19 4 C18 H191 H192 H193 CONECT N17 3 C18 C15 H17 CONECT C15 3 N17 N16 N14 CONECT N16 2 C15 C11 CONECT N14 2 C15 C13 CONECT C13 3 N14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 N16 C12 C7 CONECT C7 3 C11 N6 C9 CONECT N6 3 C7 C5 C1 CONECT C5 3 N6 N8 C4 CONECT N8 2 C5 C9 CONECT C9 3 C7 N8 C10 CONECT C10 4 C9 H101 H102 H103 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 N6 C2 H1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 N17 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET HDU 33 HETNAM HDU N-[4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-2-PYRIMIDINYL HETNAM 2 HDU ]ACETAMIDE FORMUL HDU C14 H13 N5 O1 RESIDUE HDX 33 CONECT OAA 1 CAO CONECT OAB 2 PAS H10 CONECT OAC 2 PAT H11 CONECT OAD 2 CAQ HOAD CONECT OAE 1 PAS CONECT OAF 2 PAS H12 CONECT OAG 2 PAT H13 CONECT OAH 1 PAT CONECT CAI 3 CAJ CAP HAI CONECT CAJ 3 CAI NAR HAJ CONECT CAK 4 CAL OAN HAK HAKA CONECT CAL 4 CAK CAP HAL HALA CONECT CAM 4 NAR PAS HAM HAMA CONECT OAN 2 CAK PAT CONECT CAO 3 OAA CAQ NAR CONECT CAP 3 CAI CAL CAQ CONECT CAQ 3 OAD CAO CAP CONECT NAR 3 CAJ CAM CAO CONECT PAS 4 OAB OAE OAF CAM CONECT PAT 4 OAC OAG OAH OAN CONECT HOAD 1 OAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT H10 1 OAB CONECT H11 1 OAC CONECT H12 1 OAF CONECT H13 1 OAG END HET HDX 33 HETNAM HDX ({3-hydroxy-2-oxo-4-[2-(phosphonooxy)ethyl]pyridin-1(2H HETNAM 2 HDX )-yl}methyl)phosphonic acid FORMUL HDX C8 H13 N1 O9 P2 RESIDUE HDY 57 CONECT C10 4 C9 H101 H102 H103 CONECT C9 3 C10 N8 C7 CONECT N8 2 C9 C5 CONECT C5 3 N8 C4 N6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT N6 3 C5 C1 C7 CONECT C1 3 C2 N6 H1 CONECT C7 3 C9 N6 C11 CONECT C11 3 C7 C12 N16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT N16 2 C11 C15 CONECT C15 3 N14 N16 N17 CONECT N17 3 C15 C18 H17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 O24 CONECT O24 2 C21 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 O31 C27 H26 CONECT O31 2 C26 H31 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C30 C29 CONECT C30 4 N28 H301 H302 H303 CONECT C29 4 N28 H291 H292 H293 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H31 1 O31 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET HDY 57 HETNAM HDY 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRID HETNAM 2 HDY IN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL FORMUL HDY C23 H26 N6 O2 RESIDUE HDZ 2 CONECT N6A 1 N6B CONECT N6B 1 N6A END HET HDZ 2 HETNAM HDZ NITROGEN MOLECULE FORMUL HDZ N2 RESIDUE HE0 57 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 C24 C25 CONECT C3 4 C2 N4 C26 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 S1 N4 C6 H5 CONECT C6 4 C5 C7 N8 H6 CONECT C7 3 C6 O29 H7 CONECT N8 3 C6 C9 HN8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 N19 H15 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 HO18 CONECT N19 3 C15 C20 HN19 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C20 N23 H22 H22A CONECT N23 3 C22 HN23 HN2A CONECT C24 4 C2 H24 H24A H24B CONECT C25 4 C2 H25 H25A H25B CONECT C26 3 C3 O27 O28 CONECT O27 2 C26 HO27 CONECT O28 1 C26 CONECT O29 1 C7 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT HO18 1 O18 CONECT HN19 1 N19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HO27 1 O27 END HET HE0 57 HETSYN HE0 Penicillin analog, bound/open form HETNAM HE0 (2R,4S)-2-[(1R)-1-{[(6S)-6-carboxy-6-(glycylamino)hexan HETNAM 2 HE0 oyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4- HETNAM 3 HE0 carboxylic acid FORMUL HE0 C17 H28 N4 O7 S1 RESIDUE HE1 29 CONECT P1 4 O1 O2 O3 C1 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT C1 3 P1 C2 H1 CONECT C2 3 C1 C4 H2 CONECT C3 4 C4 S1 H31 H32 CONECT C4 4 C2 C3 H41 H42 CONECT S1 2 C3 C8 CONECT OH 2 C7 HO7 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 OH C6 C8 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO7 1 OH CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 END HET HE1 29 HETNAM HE1 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID FORMUL HE1 C10 H13 O4 P1 S1 RESIDUE HE2 21 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAG HAE1 HAE2 CONECT CAG 4 CAE CAF HAG1 HAG2 CONECT CAF 4 CAG CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET HE2 21 HETNAM HE2 HEXAN-1-OL FORMUL HE2 C6 H14 O1 RESIDUE HE3 51 CONECT C9 4 C8 H91 H92 H93 CONECT C8 4 C9 O9 C2 H8 CONECT O9 2 C8 HO9 CONECT C2 4 C8 N4' N3 S1 CONECT N4' 3 C2 C4' H4' CONECT C4' 3 N4' N3' C5' CONECT N3' 2 C4' C2' CONECT C2' 3 N3' CM2 N1' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N1' 2 C2' C6' CONECT C6' 3 N1' C5' H6' CONECT C5' 3 C4' C6' C7' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C2 C7' C4 CONECT C4 3 N3 CM4 C5 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C5 3 C4 C6 S1 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O2A O3A O1A CONECT O2A 2 PA H2A CONECT O3A 1 PA CONECT O1A 2 PA PB CONECT PB 4 O1A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 2 PB H2B CONECT O3B 1 PB CONECT S1 2 C2 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H4' 1 N4' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2A 1 O2A CONECT H1B 1 O1B CONECT H2B 1 O2B END HET HE3 51 HETSYN HE3 2-{(9AS)-9A-[(1S)-1-HYDROXYETHYL]-2,7-DIMETHYL-9A,10-DI HETSYN 2 HE3 HYDRO-5H-PYRIMIDO[4,5-D][1,3]THIAZOLO[3,2-A]PYRIMIDIN-8 HETSYN 3 HE3 -YL}ETHYL TRIHYDROGEN DIPHOSPHATE HETNAM HE3 2-HYDROXYETHYL DIHYDROTHIACHROME DIPHOSPHATE FORMUL HE3 C14 H22 N4 O8 P2 S1 RESIDUE HE4 24 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAG HAE1 HAE2 CONECT CAG 4 CAE CAH HAG1 HAG2 CONECT CAH 4 CAG CAF HAH1 HAH2 CONECT CAF 4 CAH CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET HE4 24 HETNAM HE4 HEPTAN-1-OL FORMUL HE4 C7 H16 O1 RESIDUE HE5 75 CONECT O1A 1 CGA CONECT CGA 3 O1A O2A CBA CONECT O2A 2 CGA C40 CONECT C40 4 O2A H401 H402 H403 CONECT CBA 4 CGA CAA HBA1 HBA2 CONECT CAA 4 CBA C2A HAA1 HAA2 CONECT C2A 3 CAA C1A C3A CONECT C1A 3 C2A CHA NA CONECT CHA 3 C1A C4D HHA CONECT C3A 3 C2A CMA C4A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT C4A 3 C3A NA CHB CONECT NA 3 C1A C4A ZN CONECT CHB 3 C4A C1B HHB CONECT C1B 3 CHB C2B NB CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B CAB C4B H3B CONECT CAB 4 C3B HAB1 HAB2 HAB3 CONECT NB 3 C1B ZN C4B CONECT ZN 4 NA NB ND NC CONECT ND 3 ZN C4D C1D CONECT C4D 3 CHA ND C3D CONECT C4B 3 C3B NB CHC CONECT CHC 3 C4B C1C HHC CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C CAC C4C CONECT CAC 4 C3C HAC1 HAC2 HAC3 CONECT NC 3 ZN C1C C4C CONECT C4C 3 C3C NC CHD CONECT CHD 3 C4C C1D HHD CONECT C1D 3 ND CHD C2D CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD C41 CONECT C41 4 O2D H411 H412 H413 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HHA 1 CHA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HHB 1 CHB CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B 1 C3B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HHC 1 CHC CONECT H2C 1 C2C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HHD 1 CHD CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET HE5 75 HETSYN HE5 ZND-DME HETNAM HE5 ZINC(II)-DEUTEROPORPHYRIN DIMETHYLESTER FORMUL HE5 C32 H34 N4 O4 Zn1 RESIDUE HE6 61 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4B HHA CONECT C4D 3 ND CHC C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4C HHB CONECT C4A 3 NA CHD C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C4D C1C HHC CONECT C4B 3 NB CHA C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C4A C1D HHD CONECT C4C 3 NC CHB C3C CONECT C2A 3 C1A CMA C3A CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT C3A 3 C4A C2A CAA CONECT CAA 3 C3A O1A O2A CONECT O1A 1 CAA CONECT O2A 2 CAA H2A CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CNB CONECT CNB 4 C3B HNB1 HNB2 HNB3 CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CNC CONECT CNC 4 C3C HNC1 HNC2 HNC3 CONECT C2D 3 C1D C3D CAD CONECT CMD 4 C3D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CMD CONECT CAD 3 C2D O1D O2D CONECT O1D 1 CAD CONECT O2D 2 CAD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HNB1 1 CNB CONECT HNB2 1 CNB CONECT HNB3 1 CNB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HNC1 1 CNC CONECT HNC2 1 CNC CONECT HNC3 1 CNC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT H2D 1 O2D END HET HE6 61 HETNAM HE6 6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHYLHEMIN FORMUL HE6 C28 H24 Fe1 N4 O4 RESIDUE HE7 55 CONECT OAB 1 CAR CONECT CAR 3 OAB OAC CAI CONECT OAC 2 CAR HOAC CONECT CAI 4 CAR CAK HAI1 HAI2 CONECT CAK 4 CAI CAV HAK1 HAK2 CONECT CAV 3 CAK OAE OAQ CONECT OAE 1 CAV CONECT OAQ 2 CAV CAW CONECT CAW 4 OAQ CBA CAM HAW CONECT CBA 4 CAW CAA CAZ CAP CONECT CAA 4 CBA HAA1 HAA2 HAA3 CONECT CAM 4 CAW CAO HAM1 HAM2 CONECT CAO 4 CAM CAZ HAO1 HAO2 CONECT CAZ 4 CBA CAO CAY HAZ CONECT CAY 4 CAZ CAX CAL HAY CONECT CAX 4 CAY CAN CAU HAX CONECT CAN 4 CAX CAP HAN1 HAN2 CONECT CAP 4 CBA CAN HAP1 HAP2 CONECT CAL 4 CAY CAJ HAL1 HAL2 CONECT CAJ 4 CAL CAT HAJ1 HAJ2 CONECT CAT 3 CAJ CAU CAH CONECT CAU 3 CAX CAT CAG CONECT CAH 3 CAT CAS HAH CONECT CAS 3 CAH OAD CAF CONECT OAD 2 CAS HOAD CONECT CAF 3 CAS CAG HAF CONECT CAG 3 CAU CAF HAG CONECT HOAC 1 OAC CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAW 1 CAW CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH 1 CAH CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG END HET HE7 55 HETSYN HE7 1,3,5(10)-Estratrien-3-[(17beta)-diol]-17-hemisuccinate HETSYN 2 HE7 ; (17beta-Estradiol)-17-hemisuccinate HETNAM HE7 4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17- HETNAM 2 HE7 yl]oxy}-4-oxobutanoic acid FORMUL HE7 C22 H28 O5 RESIDUE HEA 116 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 3 C3A OMA HMA CONECT OMA 1 CMA CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B C11 CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT C11 4 C3B O11 C12 H11 CONECT O11 2 C11 HO1 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C26 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C27 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 4 C15 H261 H262 H263 CONECT C27 4 C19 H271 H272 H273 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET HEA 116 HETNAM HEA HEME-A FORMUL HEA C49 H56 Fe1 N4 O6 RESIDUE HEB 77 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HEB 77 HETSYN HEB HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CO HETSYN 2 HEB NTAINING FE) HETNAM HEB HEME B/C FORMUL HEB C34 H34 Fe1 N4 O4 RESIDUE HEC 77 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HEC 77 HETNAM HEC HEME C FORMUL HEC C34 H34 Fe1 N4 O4 RESIDUE HED 18 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 S3 H21 H22 CONECT S3 2 C2 S4 CONECT S4 2 S3 C5 CONECT C5 4 S4 C6 H51 H52 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET HED 18 HETNAM HED 2-HYDROXYETHYL DISULFIDE FORMUL HED C4 H10 O2 S2 RESIDUE HEE 31 CONECT C1 4 C2 P H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT P 4 C1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P C1' CONECT O3P 2 P HOP3 CONECT C1' 4 O2P C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HOP3 1 O3P CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET HEE 31 HETNAM HEE N-HEXYLPHOSPHONATE ETHYL ESTER FORMUL HEE C8 H19 O3 P1 RESIDUE HEF 37 CONECT N1 3 C2 C6 CM CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 N1 C5 S' CONECT CM5 4 C5 HM51 HM52 HM53 CONECT CM 4 N1 OM HM1 HM2 CONECT OM 2 CM CE1 CONECT CE1 4 OM CE2 HE11 HE12 CONECT CE2 4 CE1 OE HE21 HE22 CONECT OE 2 CE2 HOE CONECT S' 2 C6 C1' CONECT C1' 3 S' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN3 1 N3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HOE 1 OE CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET HEF 37 HETNAM HEF 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE FORMUL HEF C14 H16 N2 O4 S1 RESIDUE HEG 75 CONECT MG 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MG C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 MG C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MG C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 MG C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HEG 75 HETNAM HEG PROTOPORPHYRIN IX CONTAINING MG FORMUL HEG C34 H32 Mg1 N4 O4 2+ RESIDUE HEH 106 CONECT CCB 3 O1 C4A CCA CONECT O1 2 CCB C2 CONECT C2 3 O1 C3 C14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 CCB C4 C5 CONECT C5 3 C4A C13 C6 CONECT C13 4 C5 HMA1 HMA2 HMA3 CONECT C6 3 C5 C6A H6 CONECT C6A 3 C6 C7 CCA CONECT C7 3 C6A O7C C7A CONECT O7C 1 C7 CONECT C7A 3 C7 C8 CBA CONECT C8 3 C7A C9 C6E CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C6F CONECT C11 3 C10 O11 CBA CONECT O11 2 C11 H11D CONECT CBA 3 C7A C11 C12 CONECT CCA 3 CCB C6A C12 CONECT C12 3 CBA CCA OCC CONECT OCC 1 C12 CONECT C6E 4 C8 O1E C5E HE6' CONECT O1E 2 C6E C2E CONECT C2E 4 O1E C1X C3E HE2' CONECT C1X 4 C2E HM11 HM12 HM13 CONECT C3E 4 C2E O3E C4E HE3' CONECT O3E 2 C3E H3E CONECT C4E 4 C3E N4E C5E HE4' CONECT N4E 4 C4E C2X C3X HNE CONECT C2X 4 N4E HG21 HG22 HG23 CONECT C3X 4 N4E HG31 HG32 HG33 CONECT C5E 4 C6E C4E H5E HE5' CONECT C6F 4 C10 O1F C5F HF6' CONECT O1F 2 C6F C2F CONECT C2F 4 O1F C1A C3F HF2' CONECT C1A 4 C2F HM71 HM72 HM73 CONECT C3F 4 C2F O3F C4F HF3' CONECT O3F 2 C3F H3F CONECT C4F 4 C3F N4F C1C C5F CONECT N4F 4 C4F C5X C1B HNF CONECT C5X 4 N4F HK51 HK52 HK53 CONECT C1B 4 N4F HK61 HK62 HK63 CONECT C1C 4 C4F HM41 HM42 HM43 CONECT C5F 4 C6F C4F H5F HF5' CONECT C14 4 C2 O14 C15 C16 CONECT O14 2 C14 C16 CONECT C15 4 C14 HMB1 HMB2 HMB3 CONECT C16 4 C14 O14 C17 H16 CONECT C17 4 C16 O17 C18 H17 CONECT O17 2 C17 C18 CONECT C18 4 C17 O17 C19 H18 CONECT C19 4 C18 HMC1 HMC2 HMC3 CONECT H3 1 C3 CONECT HMA1 1 C13 CONECT HMA2 1 C13 CONECT HMA3 1 C13 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11D 1 O11 CONECT HE6' 1 C6E CONECT HE2' 1 C2E CONECT HM11 1 C1X CONECT HM12 1 C1X CONECT HM13 1 C1X CONECT HE3' 1 C3E CONECT H3E 1 O3E CONECT HE4' 1 C4E CONECT HNE 1 N4E CONECT HG21 1 C2X CONECT HG22 1 C2X CONECT HG23 1 C2X CONECT HG31 1 C3X CONECT HG32 1 C3X CONECT HG33 1 C3X CONECT H5E 1 C5E CONECT HE5' 1 C5E CONECT HF6' 1 C6F CONECT HF2' 1 C2F CONECT HM71 1 C1A CONECT HM72 1 C1A CONECT HM73 1 C1A CONECT HF3' 1 C3F CONECT H3F 1 O3F CONECT HNF 1 N4F CONECT HK51 1 C5X CONECT HK52 1 C5X CONECT HK53 1 C5X CONECT HK61 1 C1B CONECT HK62 1 C1B CONECT HK63 1 C1B CONECT HM41 1 C1C CONECT HM42 1 C1C CONECT HM43 1 C1C CONECT H5F 1 C5F CONECT HF5' 1 C5F CONECT HMB1 1 C15 CONECT HMB2 1 C15 CONECT HMB3 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HMC1 1 C19 CONECT HMC2 1 C19 CONECT HMC3 1 C19 END HET HEH 106 HETNAM HEH HEDAMYCIN FORMUL HEH C41 H52 N2 O11 2+ RESIDUE HEL 54 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 C24 C25 CONECT C3 4 C2 N4 C26 H3 CONECT N4 3 C3 C5 C7 CONECT C5 4 S1 N4 C6 H5 CONECT C6 4 C5 C7 N8 H6 CONECT C7 3 N4 C6 O29 CONECT N8 3 C6 C9 HN8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 N19 H15 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 1 C16 CONECT N19 3 C15 C20 H19 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C20 N23 H221 H222 CONECT N23 4 C22 H231 H232 H233 CONECT C24 4 C2 H241 H242 H243 CONECT C25 4 C2 H251 H252 H253 CONECT C26 3 C3 O27 O28 CONECT O27 1 C26 CONECT O28 1 C26 CONECT O29 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H19 1 N19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H233 1 N23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET HEL 54 HETNAM HEL (2S,5R,6R)-6-{[(6R)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTAN HETNAM 2 HEL OYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0 HETNAM 3 HEL ]HEPTANE-2-CARBOXYLATE FORMUL HEL C17 H25 N4 O7 S1 1- RESIDUE HEM 75 CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB C3A NA CONECT CMA 4 C3A HMA HMAA HMAB CONECT CAA 4 C2A CBA HAA HAAA CONECT CBA 4 CAA CGA HBA HBAA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC C3B NB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB HBBA CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD C3C NC CONECT CMC 4 C2C HMC HMCA HMCB CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC HBCA CONECT C1D 3 CHD C2D ND CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA C3D ND CONECT CMD 4 C2D HMD HMDA HMDB CONECT CAD 4 C3D CBD HAD HADA CONECT CBD 4 CAD CGD HBD HBDA CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT NA 3 C1A C4A FE CONECT NB 3 C1B C4B FE CONECT NC 3 C1C C4C FE CONECT ND 3 C1D C4D FE CONECT FE 4 NA NB NC ND CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HAB 1 CAB CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HAC 1 CAC CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT H2A 1 O2A CONECT H2D 1 O2D CONECT HHA 1 CHA END HET HEM 75 HETSYN HEM HEME HETNAM HEM PROTOPORPHYRIN IX CONTAINING FE FORMUL HEM C34 H32 Fe1 N4 O4 RESIDUE HEN 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 HC6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 2 P HP1O CONECT OP2 1 P CONECT OP3 2 P HP3O CONECT N4A 2 C4A CAI CONECT CAI 3 N4A CBC CBI CONECT CBC 3 CAI O2B O3B CONECT O2B 2 CBC H2BO CONECT O3B 1 CBC CONECT CBI 3 CAI CGI HBIC CONECT CGI 3 CBI CEI HGIC CONECT CEI 4 CGI PG HCE1 HCEC CONECT PG 4 CEI OG1 OG2 OG3 CONECT OG1 2 PG HG1O CONECT OG2 2 PG HG2O CONECT OG3 1 PG CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HC6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HP1O 1 OP1 CONECT HP3O 1 OP3 CONECT H2BO 1 O2B CONECT HBIC 1 CBI CONECT HGIC 1 CGI CONECT HCE1 1 CEI CONECT HCEC 1 CEI CONECT HG1O 1 OG1 CONECT HG2O 1 OG2 END HET HEN 45 HETNAM HEN 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 HEN LMETHYL)-IMINO]-5-PHOSPHONO-PENT-3-ENOIC ACID FORMUL HEN C13 H18 N2 O10 P2 RESIDUE HEO 117 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HA1 HA2 HA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B C11 CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT C11 4 C3B O11 C12 H11 CONECT O11 2 C11 HO1 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C26 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C27 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 4 C15 H261 H262 H263 CONECT C27 4 C19 H271 H272 H273 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HA1 1 CMA CONECT HA2 1 CMA CONECT HA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET HEO 117 HETNAM HEO HEME O FORMUL HEO C49 H58 Fe1 N4 O5 2+ RESIDUE HEP 45 CONECT C1 4 C2 N1 P H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C6 3 C7 C11 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 O3P CONECT C12 3 C14 O4 N1 CONECT C13 4 C14 C15 H131 H132 CONECT C14 4 C12 C13 H141 H142 CONECT C15 3 C13 O5 O6 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C11 P CONECT O4 1 C12 CONECT O5 1 C15 CONECT O6 2 C15 HO6 CONECT N1 3 C1 C12 HN1 CONECT P 4 C1 O1P O2P O3P CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HOP2 1 O2P CONECT HO6 1 O6 CONECT HN1 1 N1 END HET HEP 45 HETNAM HEP PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE FORMUL HEP C15 H22 N1 O6 P1 RESIDUE HEQ 96 CONECT C32 4 C1 H321 H322 H323 CONECT C1 4 C32 C31 C2 C6 CONECT C31 4 C1 H311 H312 H313 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 O3 C4 HC31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 C33 C6 CONECT C33 4 C5 H331 H332 H333 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 HC71 CONECT C8 3 C7 C9 HC81 CONECT C9 3 C8 C34 C10 CONECT C34 4 C9 H341 H342 H343 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C35 C14 CONECT C35 4 C13 H351 H352 H353 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C36 C19 CONECT C36 4 C18 H361 H362 H363 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C37 C23 CONECT C37 4 C22 H371 H372 H373 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C38 C27 CONECT C38 4 C26 H381 H382 H383 CONECT C27 3 C26 O27 C28 CONECT O27 1 C27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C25 C29 C40 C39 CONECT C40 4 C30 H401 H402 H403 CONECT C39 4 C30 H391 H392 H393 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HO31 1 O3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H231 1 C23 CONECT H242 1 C24 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET HEQ 96 HETSYN HEQ 3-HYDROXYECHINENONE HETNAM HEQ 3-[18-(4-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEX-1-ENYL)-3,7,1 HETNAM 2 HEQ 2,16-TETRAMETHYL-OCTADECA-1,3,5,7,9,11,13,15, 17-NONAEN HETNAM 3 HEQ YL]-2,4,4-TRIMETHYL-CYCLOHEX-2-ENONE FORMUL HEQ C40 H54 O2 RESIDUE HES 77 CONECT ZN 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 ZN C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 ZN C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT NC 3 ZN C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 ZN C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HES 77 HETNAM HES ZINC SUBSTITUTED HEME C FORMUL HES C34 H34 N4 O4 Zn1 RESIDUE HET 64 CONECT N9A 3 C8A C4A C1A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A CR1 H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A CS1 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C1A 4 N9A CT0 H1A1 H1A2 CONECT CT0 4 C1A CT1 HT01 HT02 CONECT CT1 3 CT0 CT2 CT6 CONECT CT2 3 CT1 CT3 HT2 CONECT CT3 3 CT2 CT4 HT3 CONECT CT4 3 CT3 CT5 HT4 CONECT CT5 3 CT4 CT6 OH CONECT CT6 3 CT1 CT5 HT6 CONECT OH 2 CT5 HOH CONECT CR1 3 N6A CR2 CR6 CONECT CR2 3 CR1 CR3 HR2 CONECT CR3 3 CR2 CR4 HR3 CONECT CR4 3 CR3 CR5 PA CONECT CR5 3 CR4 CR6 HR5 CONECT CR6 3 CR1 CR5 HR6 CONECT PA 4 CR4 OA1 CA2 CA3 CONECT OA1 1 PA CONECT CA2 4 PA HA21 HA22 HA23 CONECT CA3 4 PA HA31 HA32 HA33 CONECT CS1 4 C2A CS2 CS5 HS1 CONECT CS2 4 CS1 CS3 HS21 HS22 CONECT CS3 4 CS2 CS4 HS31 HS32 CONECT CS4 4 CS3 CS5 HS41 HS42 CONECT CS5 4 CS1 CS4 HS51 HS52 CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT HT01 1 CT0 CONECT HT02 1 CT0 CONECT HT2 1 CT2 CONECT HT3 1 CT3 CONECT HT4 1 CT4 CONECT HT6 1 CT6 CONECT HOH 1 OH CONECT HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR5 1 CR5 CONECT HR6 1 CR6 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA23 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 CONECT HS1 1 CS1 CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS41 1 CS4 CONECT HS42 1 CS4 CONECT HS51 1 CS5 CONECT HS52 1 CS5 END HET HET 64 HETNAM HET 3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]AM HETNAM 2 HET INO}-9H-PURIN-9-YL)ETHYL]PHENOL FORMUL HET C26 H30 N5 O2 P1 RESIDUE HEU 40 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C7 C4 CONECT C7 4 N3 C8 H71 H72 CONECT C8 4 C7 O9 H81 H82 CONECT O9 2 C8 H9 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 O9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET HEU 40 HETNAM HEU 3-(2-HYDROXYETHYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL HEU C11 H17 N2 O9 P1 RESIDUE HEV 77 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 3 C2B CM2 HMB CONECT CM1 3 CMC HM11 HM12 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 3 CM1 C2C HMC CONECT CM2 3 CMB HM21 HM22 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB 1 CMB CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC 1 CMC CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HEV 77 HETSYN HEV 1,3-DEDIMETHYL-1,3-DIVINYL HEME HETNAM HEV 5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-DIPROPIONIC HETNAM 2 HEV ACID FERROUS COMPLEX FORMUL HEV C36 H32 Fe1 N4 O4 RESIDUE HEX 20 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET HEX 20 HETNAM HEX HEXANE FORMUL HEX C6 H14 RESIDUE HEY 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT N4A 3 C4A CAI H4A CONECT CAI 3 N4A CBC CBI CONECT CBC 3 CAI O2B O3B CONECT O2B 2 CBC H2B CONECT O3B 1 CBC CONECT CBI 3 CAI CGI HBI CONECT CGI 4 CBI CEI HGI1 HGI2 CONECT CEI 4 CGI PG HEI1 HEI2 CONECT PG 4 CEI OG1 OG2 OG3 CONECT OG1 1 PG CONECT OG2 2 PG HG2 CONECT OG3 2 PG HG3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT H4A 1 N4A CONECT H2B 1 O2B CONECT HBI 1 CBI CONECT HGI1 1 CGI CONECT HGI2 1 CGI CONECT HEI1 1 CEI CONECT HEI2 1 CEI CONECT HG2 1 OG2 CONECT HG3 1 OG3 END HET HEY 47 HETNAM HEY (2E)-2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PY HETNAM 2 HEY RIDIN-4-YL}METHYL)AMINO]-5-PHOSPHONOPENT-2-ENOIC ACID FORMUL HEY C13 H20 N2 O10 P2 RESIDUE HEZ 22 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET HEZ 22 HETNAM HEZ HEXANE-1,6-DIOL FORMUL HEZ C6 H14 O2 RESIDUE HF1 29 CONECT P1 4 O3 O1 O2 C1 CONECT O3 1 P1 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT C2 3 C4 C1 H2 CONECT C3 4 S1 C4 H31 H32 CONECT C9 3 C8 C10 H9 CONECT C8 3 C9 C7 S1 CONECT C7 3 C8 OH C6 CONECT OH 2 C7 HO7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 H5 CONECT C10 3 C9 C5 F CONECT F 1 C10 CONECT S1 2 C3 C8 CONECT C4 4 C2 C3 H41 H42 CONECT C1 3 P1 C2 H1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H9 1 C9 CONECT HO7 1 OH CONECT H6 1 C6 CONECT H5 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H1 1 C1 END HET HF1 29 HETNAM HF1 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID FORMUL HF1 C10 H12 F1 O4 P1 S1 RESIDUE HF2 22 CONECT C 3 O CA O3 CONECT O 1 C CONECT CA 4 C OA CB HA CONECT OA 2 CA HOA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT O3 2 C H10 CONECT HA 1 CA CONECT HOA 1 OA CONECT HB 1 CB CONECT HBA 1 CB CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT H10 1 O3 END HET HF2 22 HETNAM HF2 (2R)-2-hydroxy-3-phenylpropanoic acid FORMUL HF2 C9 H10 O3 RESIDUE HF3 26 CONECT OB3 2 HFB HB31 CONECT OB1 2 HFB HB11 CONECT OB2 2 HFB HB21 CONECT O00 3 HFA HFB HFC CONECT OAB 2 HFA HFB CONECT OAC 2 HFA HFC CONECT OA2 2 HFA HA21 CONECT OA1 2 HFA HA11 CONECT OBC 2 HFB HFC CONECT OC1 2 HFC HC11 CONECT OC2 2 HFC HC21 CONECT P 4 O1 O2 O3 O4 CONECT O1 2 HFA P CONECT O2 2 HFB P CONECT O3 2 HFC P CONECT O4 1 P CONECT HB31 1 OB3 CONECT HB11 1 OB1 CONECT HB21 1 OB2 CONECT HA21 1 OA2 CONECT HA11 1 OA1 CONECT HC11 1 OC1 CONECT HC21 1 OC2 END HET HF3 26 HETNAM HF3 SMALLEST HF-OXO-PHOSPHATE CLUSTER HF3 FORMUL HF3 H7 Hf3 O15 P1 RESIDUE HF5 38 CONECT OBD 2 HFB HFD CONECT O00 3 HFA HFB HFC CONECT OAB 2 HFA HFB CONECT OAC 2 HFA HFC CONECT OAD 2 HFA HFD CONECT OAE 2 HFA HFE CONECT OA1 2 HFA HA11 CONECT OBC 2 HFB HFC CONECT OB1 2 HFB HB11 CONECT OB2 2 HFB HB21 CONECT OB3 2 HFB HB31 CONECT OCD 2 HFC HFD CONECT OC1 2 HFC HC11 CONECT OC2 2 HFC HC21 CONECT ODE 2 HFD HFE CONECT OD1 2 HFD HD11 CONECT OD2 2 HFD HD21 CONECT OE1 2 HFE HE11 CONECT OE2 2 HFE HE21 CONECT OE3 2 HFE HE31 CONECT OE4 2 HFE HE41 CONECT HA11 1 OA1 CONECT HB11 1 OB1 CONECT HB21 1 OB2 CONECT HB31 1 OB3 CONECT HC11 1 OC1 CONECT HC21 1 OC2 CONECT HD11 1 OD1 CONECT HD21 1 OD2 CONECT HE11 1 OE1 CONECT HE21 1 OE2 CONECT HE31 1 OE3 CONECT HE41 1 OE4 END HET HF5 38 HETNAM HF5 HF OXO CLUSTER HF5 FORMUL HF5 H12 Hf5 O21 RESIDUE HFA 22 CONECT OA 2 CA HOA CONECT CA 4 OA C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT HOA 1 OA CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT END HET HFA 22 HETNAM HFA ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID FORMUL HFA C9 H10 O3 RESIDUE HFB 12 CONECT F6 1 C6 CONECT C6 3 F6 C1 C5 CONECT C1 3 C6 F1 C2 CONECT F1 1 C1 CONECT C5 3 C6 F5 C4 CONECT F5 1 C5 CONECT C4 3 C5 F4 C3 CONECT F4 1 C4 CONECT C3 3 C4 F3 C2 CONECT F3 1 C3 CONECT C2 3 C1 C3 F2 CONECT F2 1 C2 END HET HFB 12 HETNAM HFB hexafluorobenzene FORMUL HFB C6 F6 RESIDUE HFG 41 CONECT O4' 1 C21 CONECT C21 3 O4' C3' C1' CONECT C3' 4 C21 C2' H1 H2 CONECT C2' 4 C3' N1' C39 H3 CONECT N1' 3 C2' C6' H4 CONECT C6' 4 N1' C5' H6 H7 CONECT C5' 4 C6' C4' H8 H9 CONECT C4' 4 C5' C39 H10 H11 CONECT C39 4 C2' C4' O7' H12 CONECT O7' 2 C39 H13 CONECT C1' 4 C21 N3 H14 H15 CONECT N3 3 C1' C4 C2 CONECT C4 3 N3 O11 C10 CONECT O11 1 C4 CONECT C10 3 C4 C5 C9 CONECT C5 3 C10 C6 H16 CONECT C2 3 N3 N1 H17 CONECT N1 2 C2 C9 CONECT C9 3 C10 N1 C8 CONECT C8 3 C9 C7 H18 CONECT C7 3 C8 BR1 C6 CONECT BR1 1 C7 CONECT C6 3 C5 C7 CL1 CONECT CL1 1 C6 CONECT H1 1 C3' CONECT H2 1 C3' CONECT H3 1 C2' CONECT H4 1 N1' CONECT H6 1 C6' CONECT H7 1 C6' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 C4' CONECT H11 1 C4' CONECT H12 1 C39 CONECT H13 1 O7' CONECT H14 1 C1' CONECT H15 1 C1' CONECT H16 1 C5 CONECT H17 1 C2 CONECT H18 1 C8 END HET HFG 41 HETSYN HFG Halofuginone HETNAM HFG 7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl] HETNAM 2 HFG -2-oxopropyl}quinazolin-4(3H)-one FORMUL HFG C16 H17 Br1 Cl1 N3 O3 RESIDUE HFL 27 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O8 CONECT O7 2 C1 H7 CONECT O8 2 C6 H8 CONECT O9 2 C2 C15 CONECT C10 3 C4 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 O13 O14 H12 CONECT O13 2 C12 H13 CONECT O14 2 C12 H14 CONECT C15 4 O9 H151 H152 H153 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 O7 CONECT H8 1 O8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET HFL 27 HETNAM HFL 5-(3,3-DIHYDROXYPROPENY)-3-METHOXY-BENZENE-1,2-DIOL FORMUL HFL C10 H12 O5 RESIDUE HFM 75 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C1D C4D CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B OAB HAB CONECT OAB 2 CAB HOB CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 4 C2C C4C CAC H3C3 CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HOB 1 OAB CONECT H3C3 1 C3C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HFM 75 HETNAM HFM 2-FORMYL-PROTOPORPHRYN IX FORMUL HFM C33 H32 Fe1 N4 O5 RESIDUE HFN 48 CONECT N1 3 C19 N2 C2 CONECT N3 3 C8 C11 H1 CONECT C4 3 C5 C8 H2 CONECT C5 3 C4 C6 C1 CONECT C6 3 C5 C7 H3 CONECT C7 3 C6 C9 H4 CONECT C8 3 N3 C4 C9 CONECT C10 4 O1 C11 H5 H6 CONECT C13 3 C12 C14 H7 CONECT C15 3 C16 F1 C14 CONECT C17 3 C12 C16 H8 CONECT C20 4 C21 F3 F2 C19 CONECT C21 4 C20 O3 H9 H10 CONECT F3 1 C20 CONECT F2 1 C20 CONECT O3 2 C21 H11 CONECT C19 4 N1 C20 H12 H13 CONECT N2 2 N1 C3 CONECT C3 3 N2 C18 C1 CONECT C18 4 C3 H14 H15 H16 CONECT C1 3 C5 C3 C2 CONECT C2 3 N1 C1 C12 CONECT C12 3 C13 C17 C2 CONECT C16 3 C15 C17 H17 CONECT F1 1 C15 CONECT C14 3 C13 C15 H18 CONECT C9 3 C7 C8 O1 CONECT O1 2 C10 C9 CONECT C11 3 N3 C10 O2 CONECT O2 1 C11 CONECT H1 1 N3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C17 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 O3 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C16 CONECT H18 1 C14 END HET HFN 48 HETNAM HFN 6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)- HETNAM 2 HFN 3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one FORMUL HFN C21 H18 F3 N3 O3 RESIDUE HFP 53 CONECT P 4 O1P O2P O3P C1 CONECT O1P 1 P CONECT O2P 2 P HO2 CONECT O3P 2 P HO3 CONECT C1 4 P O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT HO2 1 O2P CONECT HO3 1 O3P CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET HFP 53 HETNAM HFP ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID FORMUL HFP C15 H33 O4 P1 RESIDUE HFQ 101 CONECT CB 4 C1B S1P HB HBA CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5D CONECT C1B 3 CB O1B C2B CONECT O1B 1 C1B CONECT C1D 4 C2D O4D N9A H1D CONECT S1P 2 CB C2P CONECT C2A 3 N1A N3A H2A CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 3 C1B C3B C7B CONECT O2B 2 C5B HO2B CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 3 C2B C4B H3B CONECT O3B 2 C7B HO3B CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 1 P2A CONECT C4B 3 C3B C5B H4B CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 2 P2A HO5A CONECT C5B 3 O2B C4B C6B CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 P1A C5D CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6B 3 C5B C7B H6B CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 1 P3D CONECT C7B 3 C2B O3B C6B CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3D HO8A CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1D C4A C8A CONECT O9A 2 P3D HO9A CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT HB 1 CB CONECT HBA 1 CB CONECT H1D 1 C1D CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H3D 1 C3D CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4B 1 C4B CONECT H4D 1 C4D CONECT HN4P 1 N4P CONECT HO5A 1 O5A CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6B 1 C6B CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT HO8A 1 O8A CONECT HN8P 1 N8P CONECT HO9A 1 O9A CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET HFQ 101 HETNAM HFQ 2,4-dihydroxyphenacyl coenzyme A FORMUL HFQ C29 H42 N7 O19 P3 S1 RESIDUE HFS 38 CONECT O1 2 C1 HO1 CONECT C1 3 O1 N1 C9 CONECT N1 2 C1 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 S1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C4 C8 CONECT S1 4 C5 O2 O3 N2 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N2 3 S1 C10 C14 CONECT C10 4 N2 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N3 H121 H122 CONECT N3 3 C12 C13 HN3 CONECT C13 4 N3 C14 H131 H132 CONECT C14 4 N2 C13 H141 H142 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN3 1 N3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET HFS 38 HETSYN HFS HYDROXYFASUDIL HETNAM HFS 1-(1-HYDROXY-5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE FORMUL HFS C14 H17 N3 O3 S1 RESIDUE HFT 31 CONECT F1 1 C7 CONECT C7 4 F1 F2 F3 C3 CONECT F2 1 C7 CONECT F3 1 C7 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 O2 O1 CONECT O2 1 N1 CONECT O1 1 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 N9 CONECT N9 3 C1 C10 HN9 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 C13 O11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT O11 2 C11 H11 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H11 1 O11 END HET HFT 31 HETSYN HFT 2-HYDROXY-2-METHYL-N-(4-NITRO-3-(TRIFLUOROMETHYL)PHENYL HETSYN 2 HFT )PROPANAMIDE; HYDROXYNIPHTHOLIDE HETNAM HFT HYDROXYFLUTAMIDE FORMUL HFT C11 H11 F3 N2 O4 RESIDUE HFV 49 CONECT O20 1 C1 CONECT C1 3 O20 O19 C2 CONECT O19 2 C1 H19 CONECT C2 4 C1 N14 C3 H2 CONECT N14 3 C2 H141 H142 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 O15 N11 CONECT O15 1 C10 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C16 C13 H12 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 H17 CONECT C13 3 C12 O18 N29 CONECT O18 1 C13 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT C32 4 C30 C37 C33 H32 CONECT C37 4 C32 F24 F25 F26 CONECT F24 1 C37 CONECT F25 1 C37 CONECT F26 1 C37 CONECT C33 4 C32 F21 F23 F22 CONECT F21 1 C33 CONECT F23 1 C33 CONECT F22 1 C33 CONECT H19 1 O19 CONECT H2 1 C2 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 S17 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H43 1 O43 CONECT H32 1 C32 END HET HFV 49 HETNAM HFV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-L-3,3,3,3',3', HETNAM 2 HFV 3'-HEXAFLUOROVALINE FORMUL HFV C14 H19 F6 N3 O6 S1 RESIDUE HFZ 28 CONECT N01 3 S02 HN01 HN0A CONECT S02 4 N01 O03 O04 C05 CONECT O03 1 S02 CONECT O04 1 S02 CONECT C05 3 S02 C06 C10 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 S18 CONECT C08 3 C07 C09 N15 CONECT C09 3 C08 C10 H09 CONECT C10 3 C05 C09 C11 CONECT C11 4 C10 F12 F13 F14 CONECT F12 1 C11 CONECT F13 1 C11 CONECT F14 1 C11 CONECT N15 3 C08 C16 HN15 CONECT C16 4 N15 N17 H16 H16A CONECT N17 3 C16 S18 HN17 CONECT S18 4 C07 N17 O19 O20 CONECT O19 1 S18 CONECT O20 1 S18 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H06 1 C06 CONECT H09 1 C09 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 END HET HFZ 28 HETNAM HFZ 6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazi HETNAM 2 HFZ ne-7-sulfonamide 1,1-dioxide FORMUL HFZ C8 H8 F3 N3 O4 S2 RESIDUE HG 1 END HET HG 1 HETNAM HG MERCURY (II) ION FORMUL HG Hg1 2+ RESIDUE HG1 61 CONECT CAO 4 CAJ CAU H1 H2 CONECT CAJ 4 CAO CAI H3 H4 CONECT CAI 4 CAJ CAK H5 H6 CONECT CAK 4 CAI CAP H7 H8 CONECT CAP 4 CAK CAU H9 H10 CONECT CAU 4 CAO CAP CAQ H11 CONECT CAQ 4 CAU CAL H12 H13 CONECT CAL 4 CAQ CAN H14 H15 CONECT CAN 4 CAL CAT H16 H17 CONECT CAT 3 CAN OAA NAZ CONECT OAA 1 CAT CONECT NAZ 3 CAT CAR CAS CONECT CAR 4 NAZ CAH H18 H19 CONECT CAH 4 CAR OAB H20 H21 CONECT OAB 2 CAH H22 CONECT CAS 4 NAZ CAW H23 H24 CONECT CAW 4 CAS H25 CAY OAE CONECT H25 1 CAW CONECT CAY 4 CAW OAG CAX H27 CONECT OAG 2 CAY H28 CONECT CAX 4 CAY OAF H29 C17 CONECT OAF 2 CAX H31 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAJ CONECT H4 1 CAJ CONECT H5 1 CAI CONECT H6 1 CAI CONECT H7 1 CAK CONECT H8 1 CAK CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAU CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAL CONECT H15 1 CAL CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAH CONECT H21 1 CAH CONECT H22 1 OAB CONECT H23 1 CAS CONECT H24 1 CAS CONECT OAE 2 CAW H26 CONECT H27 1 CAY CONECT H28 1 OAG CONECT H29 1 CAX CONECT C17 4 CAX C18 H30 O7 CONECT H31 1 OAF CONECT C18 4 C17 O6 H32 H33 CONECT O6 2 C18 H34 CONECT H30 1 C17 CONECT O7 2 C17 H35 CONECT H26 1 OAE CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 O6 CONECT H35 1 O7 END HET HG1 61 HETSYN HG1 C-HEGA-10 HETNAM HG1 1-[(4-cyclohexylbutanoyl)(2-hydroxyethyl)amino]-1-deoxy HETNAM 2 HG1 -D-glucitol FORMUL HG1 C18 H35 N1 O7 RESIDUE HG2 3 CONECT HG 2 BR1 BR2 CONECT BR1 1 HG CONECT BR2 1 HG END HET HG2 3 HETNAM HG2 DIBROMOMERCURY FORMUL HG2 Br2 Hg1 RESIDUE HG7 39 CONECT C 3 O CA N1A CONECT N 3 CA H2 H CONECT O 1 C CONECT C1 3 C2 C6 CA CONECT C2 3 C1 C3 H2B CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 4 C N C1 HA CONECT N1A 3 C C2A HN1A CONECT C2A 4 N1A C3A H2A H2AA CONECT C3A 4 C2A C4A H3A H3AA CONECT C4A 4 C3A N5A H4A H4AA CONECT N5A 3 C4A C6A C7A CONECT C6A 4 N5A H6A H6AA H6AB CONECT C7A 4 N5A H7A H7AA H7AB CONECT H2 1 N CONECT H 1 N CONECT H2B 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 CA CONECT HN1A 1 N1A CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H7AB 1 C7A END HET HG7 39 HETNAM HG7 (2S)-2-azanyl-N-[3-(dimethylamino)propyl]-2-(3-hydroxyp HETNAM 2 HG7 henyl)ethanamide FORMUL HG7 C13 H21 N3 O2 RESIDUE HG9 60 CONECT C9 4 C12 C1 H91 H92 CONECT C12 4 C9 C15 H121 H122 CONECT C15 4 C12 C18 H151 H152 CONECT C18 4 C15 C21 H181 H182 CONECT C21 4 C18 C24 H211 H212 CONECT C24 4 C21 C27 H241 H242 CONECT C27 4 C24 C30 H271 H272 CONECT C30 3 C27 N33 O34 CONECT N33 3 C30 C35 C36 CONECT O34 1 C30 CONECT C35 4 N33 C60 H351 H352 CONECT C36 4 N33 C37 H361 H362 CONECT C37 4 C36 C40 O47 H37 CONECT C40 4 C37 C41 O49 H40 CONECT C41 4 C40 C42 O51 H41 CONECT C42 4 C41 C43 O53 H42 CONECT C43 4 C42 O44 H431 H432 CONECT O44 2 C43 H44 CONECT O47 2 C37 H47 CONECT O49 2 C40 H49 CONECT O51 2 C41 H51 CONECT O53 2 C42 H53 CONECT C60 4 C35 O63 H601 H602 CONECT O63 2 C60 H63 CONECT C1 4 C9 H11 H12 H13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 O44 CONECT H47 1 O47 CONECT H49 1 O49 CONECT H51 1 O51 CONECT H53 1 O53 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H63 1 O63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET HG9 60 HETSYN HG9 HG9A-9, NONANOYL-N-HYDROXYETHYLGLUCAMIDE HETNAM HG9 1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL FORMUL HG9 C17 H35 N1 O7 RESIDUE HGA 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD OZ2 HNE CONECT OZ2 2 NE2 HOZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HNE 1 NE2 CONECT HOZ 1 OZ2 CONECT HXT 1 OXT END HET HGA 21 HETNAM HGA GLUTAMINE HYDROXAMATE FORMUL HGA C5 H10 N2 O4 RESIDUE HGB 17 CONECT C1 3 O1 O2 C2 CONECT C3 3 C5 C2 HC3 CONECT C5 3 C3 C7 HC5 CONECT C7 3 C5 HG C6 CONECT HG 2 C7 O3 CONECT C6 3 C7 C4 HC6 CONECT C4 3 C6 C2 HC4 CONECT O1 2 C1 HO11 CONECT O2 1 C1 CONECT O3 2 HG HO31 CONECT C2 3 C1 C3 C4 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC4 1 C4 CONECT HO11 1 O1 CONECT HO31 1 O3 END HET HGB 17 HETNAM HGB 4-(HYDROXYMERCURY)BENZOIC ACID FORMUL HGB C7 H6 Hg1 O3 RESIDUE HGC 5 CONECT HG 1 C1 CONECT C1 4 HG H1 H2 H3 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 END HET HGC 5 HETNAM HGC METHYL MERCURY ION FORMUL HGC C1 H3 Hg1 1+ RESIDUE HGD 73 CONECT N1 3 CA1 H1 H2 CONECT CA1 4 N1 C1 CB1 H4 CONECT C1 3 CA1 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 H5 CONECT CB1 4 CA1 CG1 H6 H7 CONECT CG1 4 CB1 CD1 H8 H9 CONECT CD1 3 CG1 O1 N2 CONECT O1 1 CD1 CONECT N2 3 CD1 CA2 H10 CONECT CA2 4 N2 C2 CB2 H11 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 H12 H13 CONECT SG2 2 CB2 HG1 CONECT N3 3 C2 CA3 H14 CONECT CA3 4 N3 C3 H15 H16 CONECT C3 3 CA3 OE3 OE4 CONECT OE3 1 C3 CONECT OE4 2 C3 H17 CONECT N4 3 CA4 C5 H18 CONECT CA4 4 N4 C4 H19 H20 CONECT C4 3 CA4 OE5 OE6 CONECT OE5 1 C4 CONECT OE6 2 C4 H21 CONECT C5 3 N4 O5 CA5 CONECT O5 1 C5 CONECT CA5 4 C5 N5 CB5 H22 CONECT N5 3 CA5 CD6 H23 CONECT CB5 4 CA5 SG5 H24 H25 CONECT SG5 2 CB5 HG1 CONECT CA6 4 C6 N6 CB6 H26 CONECT C6 3 CA6 OE7 OE8 CONECT OE7 1 C6 CONECT OE8 2 C6 H27 CONECT N6 3 CA6 H28 H29 CONECT CB6 4 CA6 CG6 H31 H32 CONECT CG6 4 CB6 CD6 H33 H34 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT HG1 2 SG2 SG5 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H4 1 CA1 CONECT H5 1 OE2 CONECT H6 1 CB1 CONECT H7 1 CB1 CONECT H8 1 CG1 CONECT H9 1 CG1 CONECT H10 1 N2 CONECT H11 1 CA2 CONECT H12 1 CB2 CONECT H13 1 CB2 CONECT H14 1 N3 CONECT H15 1 CA3 CONECT H16 1 CA3 CONECT H17 1 OE4 CONECT H18 1 N4 CONECT H19 1 CA4 CONECT H20 1 CA4 CONECT H21 1 OE6 CONECT H22 1 CA5 CONECT H23 1 N5 CONECT H24 1 CB5 CONECT H25 1 CB5 CONECT H26 1 CA6 CONECT H27 1 OE8 CONECT H28 1 N6 CONECT H29 1 N6 CONECT H31 1 CB6 CONECT H32 1 CB6 CONECT H33 1 CG6 CONECT H34 1 CG6 END HET HGD 73 HETSYN HGD S-Mercury glutathione HETNAM HGD mercury bis(L-gamma-glutamyl-3-sulfido-L-alanylglycine) FORMUL HGD C20 H32 Hg1 N6 O12 S2 RESIDUE HGF 49 CONECT N1 3 C3 C39 HN1 CONECT C3 3 N1 C4 C37 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 C33 CONECT C6 3 C5 N8 H6 CONECT N8 2 C6 C9 CONECT C9 3 N8 C10 C12 CONECT C10 3 C4 C9 H10 CONECT C12 3 C9 C13 C19 CONECT C13 3 C12 N15 H13 CONECT N15 2 C13 C16 CONECT C16 3 N15 C18 H16 CONECT C18 3 C16 C19 O21 CONECT C19 3 C12 C18 H19 CONECT O21 2 C18 C22 CONECT C22 4 O21 C25 H22 H22A CONECT C25 4 C22 O28 H25 H25A CONECT O28 2 C25 C29 CONECT C29 4 O28 H29 H29A H29B CONECT C33 3 C5 C35 H33 CONECT C35 3 C33 C37 H35 CONECT C37 3 C3 C35 C38 CONECT C38 3 C37 C39 C48 CONECT C39 3 N1 C38 C40 CONECT C40 4 C39 C43 H40 H40A CONECT C43 4 C40 N46 H43 H43A CONECT N46 3 C43 C48 HN46 CONECT C48 3 C38 N46 O49 CONECT O49 1 C48 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HN46 1 N46 CONECT HN1 1 N1 END HET HGF 49 HETNAM HGF 2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydr HETNAM 2 HGF o-7H-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-one FORMUL HGF C22 H20 N4 O3 RESIDUE HGG 99 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C15 CONECT C1' 3 O1' C2' S81 CONECT O1' 1 C1' CONECT C15 4 N9 C16 O22 H15 CONECT C16 4 C15 C17 O20 H16 CONECT C17 4 C16 C18 O21 H17 CONECT C18 4 C17 C19 O22 H18 CONECT C19 4 C18 O23 H19 H19A CONECT C2' 4 C1' C3' H2' H2'A CONECT O20 2 C16 HO20 CONECT O21 2 C17 P39 CONECT O22 2 C15 C18 CONECT O23 2 C19 P31 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT P31 4 O23 O32 O33 O34 CONECT O32 2 P31 P35 CONECT O33 1 P31 CONECT O34 2 P31 HO34 CONECT P35 4 O32 O36 O37 O38 CONECT O36 1 P35 CONECT O37 2 P35 HO37 CONECT O38 2 P35 C46 CONECT P39 4 O21 O40 O41 O42 CONECT C4' 4 C3' C5' H4' H4'A CONECT O4' 1 C5' CONECT O40 2 P39 HO40 CONECT O41 1 P39 CONECT O42 2 P39 HO42 CONECT C43 3 C44 O51 N68 CONECT C44 4 C43 C45 O52 H44 CONECT C45 4 C44 C46 C53 C57 CONECT C46 4 O38 C45 H46 H46A CONECT C5' 3 C4' O4' O5' CONECT O5' 2 C5' HO5' CONECT O51 1 C43 CONECT O52 2 C44 HO52 CONECT C53 4 C45 H53 H53A H53B CONECT C57 4 C45 H57 H57A H57B CONECT C61 4 C62 C69 H61 H61A CONECT C62 4 C61 N68 H62 H62A CONECT N68 3 C43 C62 HN68 CONECT C69 3 C61 N71 O72 CONECT N71 3 C69 C74 HN71 CONECT O72 1 C69 CONECT C73 4 C74 S81 H73 H73A CONECT C74 4 N71 C73 H74 H74A CONECT S81 2 C1' C73 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO20 1 O20 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO34 1 O34 CONECT HO37 1 O37 CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT HO40 1 O40 CONECT HO42 1 O42 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT HO5' 1 O5' CONECT HO52 1 O52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H57B 1 C57 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT HN68 1 N68 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H74 1 C74 CONECT H74A 1 C74 CONECT HN71 1 N71 END HET HGG 99 HETSYN HGG 3-Hydroxyl Glutaryl CoA HETNAM HGG (3R,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-y HETNAM 2 HGG l)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5, HETNAM 3 HGG 9,21-tetrahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-tr HETNAM 4 HGG ioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic a HETNAM 5 HGG cid 3,5-dioxide FORMUL HGG C26 H42 N7 O20 P3 S1 RESIDUE HGI 3 CONECT HG 2 I1 I2 CONECT I1 1 HG CONECT I2 1 HG END HET HGI 3 HETSYN HGI MERCURY DIIODIDE HETNAM HGI MERCURY (II) IODIDE FORMUL HGI Hg1 I2 RESIDUE HGL 30 CONECT C2 3 N3 N2 N1 CONECT O6 1 C6 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 O6 C5 N1 CONECT C8 3 N9 N7 H8 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB N9 HG HGA CONECT N9 3 C4 C8 CG CONECT N3 2 C2 C4 CONECT N2 3 C2 HN2 HN2A CONECT N1 3 C2 C6 HN1 CONECT N7 2 C5 C8 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N1 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT HNA 1 N CONECT HXT 1 OXT END HET HGL 30 HETNAM HGL (2S)-2-amino-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl HETNAM 2 HGL )butanoic acid FORMUL HGL C9 H12 N6 O3 RESIDUE HGM 24 CONECT C 3 O CA OXT CONECT N 3 CA CH3 HN CONECT O 1 C CONECT C1 3 C2 C5 CA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C6 CONECT O4 2 C4 HO4 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT CA 4 C N C1 HA CONECT CH3 4 N HH3 HH3A HH3B CONECT OXT 2 C HXT CONECT HN 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 CA CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HH3B 1 CH3 CONECT HXT 1 OXT END HET HGM 24 HETNAM HGM (2R)-2-(4-hydroxyphenyl)-2-(methylamino)ethanoic acid FORMUL HGM C9 H11 N1 O3 RESIDUE HGP 125 CONECT O11 1 C11 CONECT C11 3 O11 C12 O3 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT O3 2 C11 C3 CONECT C3 4 O3 C2 H31 H32 CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1 O4 O5 CONECT O2 2 C2 C31 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C42 H401 H402 CONECT C42 4 C40 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C9 H441 H442 CONECT O1 2 P HO1 CONECT O4 1 P CONECT O5 2 P C4 CONECT C4 4 O5 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT N1 4 C5 C6 C7 C8 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 H81 H82 H83 CONECT C9 4 C44 H91 H92 H93 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET HGP 125 HETNAM HGP (1-HEXADECANOYL-2-TETRADECANOYL-GLYCEROL-3-YL) PHOSPHON HETNAM 2 HGP YL CHOLINE FORMUL HGP C38 H77 N1 O8 P1 1+ RESIDUE HGS 40 CONECT C1 3 O11 O12 CA1 CONECT N1 3 CA1 HN1 HN1A CONECT C2 3 O2 N3 CA2 CONECT N2 3 CA2 CD1 HN2 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT C4 3 O41 O42 CA4 CONECT O11 1 C1 CONECT O12 2 C1 H18 CONECT O41 2 C4 H19 CONECT O42 1 C4 CONECT CA1 4 C1 N1 CB1 HA1 CONECT CA2 4 C2 N2 CB2 HA2 CONECT CA3 4 N3 CA4 HA3 HA3A CONECT CA4 4 C4 CA3 HA4 HA4A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CB2 4 CA2 SG2 HB2 HB2A CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT SG2 2 CB2 HSG2 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HA4 1 CA4 CONECT HA4A 1 CA4 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HSG2 1 SG2 CONECT H18 1 O12 CONECT H19 1 O41 END HET HGS 40 HETNAM HGS D-gamma-glutamyl-L-cysteinyl-beta-alanine FORMUL HGS C11 H19 N3 O6 S1 RESIDUE HGT 39 CONECT O2 2 C10 HO2 CONECT C10 4 O2 C23 C2 H10 CONECT C23 4 C10 O4 C25 H23 CONECT O4 2 C23 HO4 CONECT C25 4 C23 N2 C24 H25 CONECT N2 3 C25 HN21 HN22 CONECT C2 4 C10 C26 O1 H2 CONECT C26 4 C2 O5 H261 H262 CONECT O5 2 C26 HO5 CONECT O1 2 C2 C24 CONECT C24 4 C25 O1 N1 H24 CONECT N1 3 C24 C22 HN1 CONECT C22 4 N1 C21 H221 H222 CONECT C21 4 C22 O3 H211 H212 CONECT O3 2 C21 SNN CONECT SNN 4 O3 O36 O35 O34 CONECT O36 2 SNN H36 CONECT O35 2 SNN H35 CONECT O34 2 SNN H34 CONECT HO2 1 O2 CONECT H10 1 C10 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H25 1 C25 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2 1 C2 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO5 1 O5 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H36 1 O36 CONECT H35 1 O35 CONECT H34 1 O34 END HET HGT 39 HETNAM HGT (2-((2R,3S,4R,5S,6S)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYME HETNAM 2 HGT THYL)TETRAHYDRO-2H-PYRAN-2-YLAMINO)ETHOXY)STANNANETRIOL FORMUL HGT C8 H20 N2 O8 Sn1 RESIDUE HGU 10 CONECT O 2 N HO CONECT N 3 O C HN CONECT C 3 N NH1 NH2 CONECT NH1 2 C HN1 CONECT NH2 3 C HN21 HN22 CONECT HO 1 O CONECT HN 1 N CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 END HET HGU 10 HETNAM HGU N-HYDROXYGUANIDINE FORMUL HGU C1 H5 N3 O1 RESIDUE HGX 125 CONECT O11 1 C11 CONECT C11 3 O11 C12 O3 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT O3 2 C11 C3 CONECT C3 4 O3 C2 H31 H32 CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P1 CONECT O2 2 C2 C31 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C42 H401 H402 CONECT C42 4 C40 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT O1 2 P1 HO1 CONECT P1 4 O3P O1 O4 O5 CONECT O4 1 P1 CONECT O5 2 P1 C4 CONECT C4 4 O5 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT N1 4 C5 C6 C7 C8 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 H81 H82 H83 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET HGX 125 HETNAM HGX 1-HEPTADECANOYL-2-TRIDECANOYL-3-GLYCEROL-PHOSPHONYL CHO HETNAM 2 HGX LINE FORMUL HGX C38 H77 N1 O8 P1 1+ RESIDUE HGY 11 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C OB N HA CONECT OB 2 CA H3 CONECT N 3 CA H H2 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H3 1 OB CONECT H 1 N CONECT H2 1 N END HET HGY 11 HETSYN HGY 2-hydroxyglycine HETNAM HGY (2S)-amino(hydroxy)ethanoic acid FORMUL HGY C2 H5 N1 O3 RESIDUE HGZ 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 O13 CONECT C5 3 C4 C6 O15 CONECT C6 3 C1 C5 O17 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C3 C9 HN10 CONECT O11 1 C9 CONECT C12 4 C7 H12 H12A H12B CONECT O13 2 C4 C14 CONECT C14 4 O13 H14 H14A H14B CONECT O15 2 C5 C16 CONECT C16 4 O15 H16 H16A H16B CONECT O17 2 C6 C18 CONECT C18 4 O17 H18 H18A H18B CONECT H1 1 C1 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET HGZ 33 HETNAM HGZ 6,7,8-trimethoxy-4-methylquinolin-2(1H)-one FORMUL HGZ C13 H15 N1 O4 RESIDUE HH0 112 CONECT CA1 4 CB1 C1 HA1 HA1A CONECT CB1 4 CA1 CZ2 CW1 HB1 CONECT CZ2 4 CB1 HZ2 HZ2A HZ2B CONECT CW1 4 CB1 HW1 HW1A HW1B CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 CA2 HN1 CONECT CA2 4 N1 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG1 CG2 HB2 CONECT CG1 4 CB2 HG1 HG1A HG1B CONECT CG2 4 CB2 HG2 HG2A HG2B CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 3 CA3 O3 N5 CONECT O3 1 C3 CONECT CB3 4 CA3 CO2 CP1 HB3 CONECT CO2 4 CB3 HO2 HO2A HO2B CONECT CP1 4 CB3 HP1 HP1A HP1B CONECT C5 3 O5 CA5 N6 CONECT N5 3 C3 CA4 HN5 CONECT O5 1 C5 CONECT P5 4 O11 O21 CA4 OA5 CONECT CZ 3 CE2 CV1 HZ CONECT O11 1 P5 CONECT O21 2 P5 HO21 CONECT CA4 4 N5 P5 CB4 HA4 CONECT CA5 4 C5 OA5 CB5 HA5 CONECT OA5 2 P5 CA5 CONECT CB4 4 CA4 CG4 HB4 HB4A CONECT CB5 4 CA5 CG5 HB5 HB5A CONECT CE2 3 CZ CJ2 HE2 CONECT CG4 4 CB4 CN1 CM2 HG4 CONECT CG5 3 CB5 CJ2 CU1 CONECT CJ2 3 CE2 CG5 HJ2 CONECT CN1 4 CG4 HN1A HN1B HN1C CONECT CM2 4 CG4 HM2 HM2A HM2B CONECT CU1 3 CG5 CV1 HU1 CONECT CV1 3 CZ CU1 HV1 CONECT N6 3 C5 CA6 HN6 CONECT CA6 4 N6 C6 CB6 HA6 CONECT C6 3 CA6 O6 N7 CONECT O6 1 C6 CONECT CB6 4 CA6 HB6 HB6A HB6B CONECT N7 3 C6 CA7 HN7 CONECT CA7 4 N7 C7 CB7 HA7 CONECT C7 3 CA7 O7 O77 CONECT O7 1 C7 CONECT CB7 4 CA7 HB7 HB7A HB7B CONECT O77 2 C7 C99 CONECT C99 4 O77 H99 H99A H99B CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HB1 1 CB1 CONECT HZ2 1 CZ2 CONECT HZ2A 1 CZ2 CONECT HZ2B 1 CZ2 CONECT HW1 1 CW1 CONECT HW1A 1 CW1 CONECT HW1B 1 CW1 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HO2 1 CO2 CONECT HO2A 1 CO2 CONECT HO2B 1 CO2 CONECT HP1 1 CP1 CONECT HP1A 1 CP1 CONECT HP1B 1 CP1 CONECT HN5 1 N5 CONECT HZ 1 CZ CONECT HO21 1 O21 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HB4 1 CB4 CONECT HB4A 1 CB4 CONECT HB5 1 CB5 CONECT HB5A 1 CB5 CONECT HE2 1 CE2 CONECT HG4 1 CG4 CONECT HJ2 1 CJ2 CONECT HN1A 1 CN1 CONECT HN1B 1 CN1 CONECT HN1C 1 CN1 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HU1 1 CU1 CONECT HV1 1 CV1 CONECT HN6 1 N6 CONECT HA6 1 CA6 CONECT HB6 1 CB6 CONECT HB6A 1 CB6 CONECT HB6B 1 CB6 CONECT HN7 1 N7 CONECT HA7 1 CA7 CONECT HB7 1 CB7 CONECT HB7A 1 CB7 CONECT HB7B 1 CB7 CONECT H99 1 C99 CONECT H99A 1 C99 CONECT H99B 1 C99 END HET HH0 112 HETSYN HH0 IVA-VAL-VAL-LEU(P)-(O)PHE-ALA-ALA-OME HETNAM HH0 methyl N-[(2S)-2-({(S)-hydroxy[(1R)-3-methyl-1-{[N-(3-m HETNAM 2 HH0 ethylbutanoyl)-L-valyl-L-valyl]amino}butyl]phosphoryl}o HETNAM 3 HH0 xy)-3-phenylpropanoyl]-L-alanyl-L-alaninate FORMUL HH0 C36 H60 N5 O10 P1 RESIDUE HH1 87 CONECT O01 2 C02 C44 CONECT C02 3 O01 O03 NP4 CONECT O03 1 C02 CONECT NP4 3 C02 C05 HP4 CONECT C05 4 NP4 C06 C36 H05 CONECT C06 4 C05 O07 C08 H06 CONECT O07 2 C06 H07 CONECT C08 4 C06 C09 H081 H082 CONECT C09 4 C08 C10 C17 N29 CONECT C10 4 C09 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C09 O18 C35 CONECT O18 1 C17 CONECT C19 4 C20 C28 C35 H19 CONECT C20 4 C19 C22 H201 H202 CONECT C49 4 C22 C1 H491 H492 CONECT C22 4 C20 C49 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C19 C23 C27 CONECT N29 3 C09 C30 H29 CONECT C30 3 N29 C35 H30 CONECT C35 3 C17 C19 C30 CONECT C36 4 C05 C37 H361 H362 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT C44 4 O01 C45 C48 H44 CONECT C45 4 C44 O46 H451 H452 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 H471 H472 CONECT C48 4 C44 C47 H481 H482 CONECT C1 3 C49 N1 O2 CONECT N1 3 C1 HN11 HN12 CONECT O2 1 C1 CONECT HP4 1 NP4 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 O07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET HH1 87 HETSYN HH1 (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2 HETSYN 2 HH1 -AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL- HETSYN 3 HH1 3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUT HETSYN 4 HH1 AN-2-YLCARBAMATE HETNAM HH1 (3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2- HETNAM 2 HH1 AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3 HETNAM 3 HH1 -OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROP HETNAM 4 HH1 YLCARBAMATE FORMUL HH1 C37 H41 N3 O6 RESIDUE HH2 31 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C11 CONECT C3 3 C2 N4 H31 CONECT N4 2 C3 C10 CONECT N5 2 C6 C10 CONECT C6 3 N5 N6 N7 CONECT N6 3 C6 HN61 HN62 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 N5 C9 CONECT C11 4 C2 O4 H111 H112 CONECT O4 2 C11 P1 CONECT P1 4 O4 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 P2 CONECT P2 4 O3P O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H31 1 C3 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HOP2 1 O2P CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET HH2 31 HETSYN HH2 [PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE HETNAM HH2 6-HYDROXYMETHYLPTERIN-DIPHOSPHATE FORMUL HH2 C7 H9 N5 O8 P2 RESIDUE HH3 23 CONECT O1 1 C7 CONECT O2 2 C9 HO2 CONECT C1 3 C6 C2 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C7 3 O1 C4 N1 CONECT N1 3 C7 C9 HN1 CONECT C9 4 O2 N1 C10 H9 CONECT C10 3 C9 O3 O4 CONECT O3 2 C10 HO3 CONECT O4 1 C10 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT HO3 1 O3 END HET HH3 23 HETSYN HH3 alpha-hydroxyhippuric acid HETNAM HH3 (2S)-hydroxy[(phenylcarbonyl)amino]ethanoic acid FORMUL HH3 C9 H9 N1 O4 RESIDUE HH6 27 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 N7 C8 CONECT C4 3 C1 C9 H1 CONECT C5 3 C2 C10 C11 CONECT N6 2 C2 N7 CONECT N7 3 C3 N6 H2 CONECT C8 3 C3 C12 H3 CONECT C9 3 C4 C12 H4 CONECT C10 3 C5 C13 H5 CONECT C11 3 C5 C14 H6 CONECT C12 3 C8 C9 O15 CONECT C13 3 C10 C16 H7 CONECT C14 3 C11 C16 H8 CONECT O15 2 C12 H9 CONECT C16 3 C13 C14 O17 CONECT O17 2 C16 H10 CONECT H1 1 C4 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 O15 CONECT H10 1 O17 CONECT H2 1 N7 END HET HH6 27 HETNAM HH6 3-(4-hydroxyphenyl)-1H-indazol-6-ol FORMUL HH6 C13 H10 N2 O2 RESIDUE HHA 20 CONECT O1 2 C HO1 CONECT C 3 O1 O2 C1 CONECT O2 1 C CONECT C1 3 C C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 4 C4 O3' C2 H3 CONECT O3' 2 C3 H3' CONECT C2 4 C1 C3 N2 H2 CONECT N2 3 C2 HN21 HN22 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H3' 1 O3' CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET HHA 20 HETNAM HHA (2S,3S)-TRANS-2,3-DIHYDRO-3-HYDROXYANTHRANILIC ACID FORMUL HHA C7 H9 N1 O3 RESIDUE HHE 84 CONECT C1 4 C2 C3 N12 H1 CONECT C2 4 C1 C4 C9 H2 CONECT C3 4 C1 C5 C7 H3 CONECT C4 4 C2 C6 H4 H5 CONECT C5 4 C3 C6 H6 H7 CONECT C6 4 C4 C5 C10 O11 CONECT C7 4 C3 C8 H8 H9 CONECT C8 4 C7 C9 C10 H10 CONECT C9 4 C2 C8 H11 H12 CONECT C10 4 C6 C8 H13 H14 CONECT O11 2 C6 H15 CONECT N12 3 C1 C35 H16 CONECT C13 4 C14 C33 O38 H17 CONECT C14 4 C13 C15 N16 H18 CONECT C15 4 C14 N17 H19 H20 CONECT N16 3 C14 H21 H22 CONECT N17 3 C15 C18 C22 CONECT C18 4 N17 C19 H25 H26 CONECT C19 3 C18 N20 O31 CONECT N20 3 C19 C21 C25 CONECT C21 4 N20 C22 H27 H28 CONECT C22 4 N17 C21 C23 C24 CONECT C23 4 C22 H29 H30 H31 CONECT C24 4 C22 H32 H33 H34 CONECT C25 3 N20 C26 C30 CONECT C26 3 C25 C27 H35 CONECT C27 3 C26 C28 H36 CONECT C28 3 C27 C29 H37 CONECT C29 3 C28 C30 H38 CONECT C30 3 C25 C29 CL CONECT O31 1 C19 CONECT CL 1 C30 CONECT C33 4 C13 C34 H39 H40 CONECT C34 4 C33 C35 C37 H41 CONECT C35 3 N12 C34 O36 CONECT O36 1 C35 CONECT C37 4 C34 C39 H42 H43 CONECT O38 2 C13 H44 CONECT C39 4 C37 H45 H46 H47 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 O11 CONECT H16 1 N12 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 N16 CONECT H22 1 N16 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 C24 CONECT H33 1 C24 CONECT H34 1 C24 CONECT H35 1 C26 CONECT H36 1 C27 CONECT H37 1 C28 CONECT H38 1 C29 CONECT H39 1 C33 CONECT H40 1 C33 CONECT H41 1 C34 CONECT H42 1 C37 CONECT H43 1 C37 CONECT H44 1 O38 CONECT H45 1 C39 CONECT H46 1 C39 CONECT H47 1 C39 END HET HHE 84 HETNAM HHE (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5 HETNAM 2 HHE -oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7 HETNAM 3 HHE S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide FORMUL HHE C30 H45 Cl1 N4 O4 RESIDUE HHF 29 CONECT CAG 3 CAE CAN H1 CONECT CAE 3 CAG CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAH H4 CONECT CAH 3 CAF CAN H5 CONECT CAN 3 CAG CAH CAP CONECT CAP 3 CAN OAL CAO CONECT OAL 2 CAP CAR CONECT CAR 3 OAL CAK CAS CONECT CAK 3 CAR CAM H6 CONECT CAM 3 CAK OAB CAI CONECT OAB 2 CAM H7 CONECT CAI 3 CAM CAJ H8 CONECT CAJ 3 CAI CAS H9 CONECT CAS 3 CAR CAJ CAQ CONECT CAQ 3 CAS OAA CAO CONECT OAA 1 CAQ CONECT CAO 3 CAP CAQ OAC CONECT OAC 2 CAO H10 CONECT H1 1 CAG CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAH CONECT H6 1 CAK CONECT H7 1 OAB CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 OAC END HET HHF 29 HETNAM HHF 3,7-dihydroxy-2-phenyl-4H-chromen-4-one FORMUL HHF C15 H10 O4 RESIDUE HHG 36 CONECT O2P 2 P H2P CONECT P 4 O2P O4P O1P O3P CONECT O4P 1 P CONECT O1P 2 P H1P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C4 CONECT C4 3 O3 O1 C5 CONECT O1 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT H2P 1 O2P CONECT H1P 1 O1P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET HHG 36 HETSYN HHG 1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE HETNAM HHG (2R)-2-HYDROXY-3-(PHOSPHONOOXY)PROPYL HEXANOATE FORMUL HHG C9 H19 O7 P1 RESIDUE HHH 20 CONECT O12 2 C10 HO12 CONECT C10 3 O12 O11 C7 CONECT O11 1 C10 CONECT C7 4 C10 O8 C1 H7 CONECT O8 2 C7 HO8 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 O1 CONECT O1 2 C4 HO1 CONECT HO12 1 O12 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 END HET HHH 20 HETNAM HHH (2S)-hydroxy(4-hydroxyphenyl)ethanoic acid FORMUL HHH C8 H8 O4 RESIDUE HHI 18 CONECT C 3 O CA OXT CONECT N 2 CA HN CONECT O 1 C CONECT CA 3 C N CB CONECT CB 4 CA CG HB HBA CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HND1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HOXT 1 OXT CONECT HND1 1 ND1 END HET HHI 18 HETNAM HHI (2Z)-3-(1H-imidazol-5-yl)-2-iminopropanoic acid FORMUL HHI C6 H7 N3 O2 RESIDUE HHK 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD CZ HE2 HE3 CONECT CZ 4 CE CT HZ2 HZ3 CONECT CT 4 CZ NH HT2 HT1 CONECT NH 3 CT HH1 HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HT2 1 CT CONECT HT1 1 CT CONECT HH1 1 NH CONECT HH2 1 NH CONECT HXT 1 OXT END HET HHK 30 HETNAM HHK (2S)-2,8-DIAMINOOCTANOIC ACID FORMUL HHK C8 H18 N2 O2 RESIDUE HHO 33 CONECT N 3 C C1 HN CONECT C 4 N O H1 H2 CONECT O 2 C HO CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT HN 1 N CONECT H1 1 C CONECT H2 1 C CONECT HO 1 O CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 END HET HHO 33 HETNAM HHO 1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE FORMUL HHO C9 H21 N1 O2 RESIDUE HHP 23 CONECT C7 4 N8 C6 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N1 C10 CONECT N1 2 C9 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT C10 3 C9 C4 N5 CONECT C4 3 C10 N3 O4 CONECT N3 3 C2 C4 HN3 CONECT O4 1 C4 CONECT N5 2 C10 C6 CONECT C6 3 C7 N5 C6A CONECT C6A 4 C6 O6A H6A1 H6A2 CONECT O6A 2 C6A HO6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6 1 O6A END HET HHP 23 HETNAM HHP 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN FORMUL HHP C7 H9 N5 O2 RESIDUE HHR 21 CONECT C7 3 N8 C6 H71 CONECT N8 2 C7 C9 CONECT C9 3 N8 N1 C10 CONECT N1 2 C9 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT C10 3 C9 C4 N5 CONECT C4 3 C10 N3 O4 CONECT N3 3 C2 C4 HN3 CONECT O4 1 C4 CONECT N5 2 C10 C6 CONECT C6 3 C7 N5 C6A CONECT C6A 4 C6 O6A H6A1 H6A2 CONECT O6A 2 C6A HO6 CONECT H71 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6 1 O6A END HET HHR 21 HETNAM HHR 6-HYDROXYMETHYLPTERIN FORMUL HHR C7 H7 N5 O2 RESIDUE HHS 20 CONECT N1 2 C2 C9 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C10 CONECT O4 1 C4 CONECT N5 2 C6A C10 CONECT C6A 3 N5 C6 C7 CONECT O6A 2 C6 HO6A CONECT O6B 1 C6 CONECT C6 3 C6A O6A O6B CONECT C7 3 C6A N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N1 N8 C10 CONECT C10 3 C4 N5 C9 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HO6A 1 O6A CONECT H7 1 C7 END HET HHS 20 HETSYN HHS 2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid HETNAM HHS 6-CARBOXYPTERIN FORMUL HHS C7 H5 N5 O3 RESIDUE HHV 27 CONECT C01 3 C02 C05 C14 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 HN03 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 3 C02 C07 HN06 CONECT C07 4 N06 C08 H07 H07A CONECT C08 3 C07 C09 C13 CONECT C09 3 C08 N10 H09 CONECT N10 2 C09 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C08 C12 H13 CONECT C14 3 C01 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 HN16 HN1A CONECT H05 1 C05 CONECT HN06 1 N06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT HN03 1 N03 END HET HHV 27 HETNAM HHV 5-[(pyridin-3-ylmethyl)amino]-1H-pyrazole-4-carboxamide FORMUL HHV C10 H11 N5 O1 RESIDUE HI0 103 CONECT C1 4 N1 C4 H1 H1A CONECT N1 3 C1 C2 C5 CONECT O1 1 S1 CONECT S1 4 O1 O2 N5 C26 CONECT CL1 1 C15 CONECT C2 4 N1 C3 H2 H2A CONECT N2 3 C3 C4 C18 CONECT O2 1 S1 CONECT S2 2 C37 C38 CONECT C3 4 C2 N2 H3 H3A CONECT N3 2 C23 C24 CONECT O3 1 N6 CONECT C4 4 C1 N2 H4 H4A CONECT N4 2 C24 C25 CONECT O4 1 N6 CONECT C5 4 N1 C6 H5 H5A CONECT N5 3 S1 C25 HN5 CONECT C6 3 C5 C7 C11 CONECT N6 3 O3 O4 C28 CONECT C7 3 C6 C8 H7 CONECT N7 3 C29 C32 HN7 CONECT C8 3 C7 C9 H8 CONECT N8 3 C34 C35 C36 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 CL1 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 N2 C19 C20 CONECT C19 3 C18 C23 H19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C25 CONECT C23 3 N3 C19 C22 CONECT C24 3 N3 N4 H24 CONECT C25 3 N4 N5 C22 CONECT C26 3 S1 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 N6 C27 C29 CONECT C29 3 N7 C28 C30 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 4 N7 C33 C37 H32 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 N8 C33 H34 H34A CONECT C35 4 N8 H35 H35A H35B CONECT C36 4 N8 H36 H36A H36B CONECT C37 4 S2 C32 H37 H37A CONECT C38 3 S2 C39 C43 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C38 C42 H43 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 END HET HI0 103 HETNAM HI0 (R)-N-(7-(4-((4'-chlorobiphenyl-2-yl)methyl)piperazin-1 HETNAM 2 HI0 -yl)quinazolin-4-yl)-4-(4-(dimethylamino)-1-(phenylthio HETNAM 3 HI0 )butan-2-ylamino)-3-nitrobenzenesulfonamide FORMUL HI0 C43 H45 Cl1 N8 O4 S2 RESIDUE HI1 92 CONECT C23 3 C24 C28 C22 CONECT C40 4 C14 C4 H401 H402 CONECT C14 4 C40 C1 H141 H142 CONECT C24 3 C23 C25 H24 CONECT C1 4 C14 C22 O6 C10 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C33 3 C34 C38 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 BR CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C32 4 C33 N24 H321 H322 CONECT C7 4 O8 H7C1 H7C2 H7C3 CONECT C4 4 C40 N24 H4C1 H4C2 CONECT O3 1 C30 CONECT N1 3 C30 C41 H1 CONECT C22 4 C23 C1 H221 H222 CONECT O6 2 C1 H6 CONECT O8 2 C7 C30 CONECT C10 3 C1 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C51 H12 CONECT C51 4 N12 C52 C59 H51 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C59 4 C51 O60 C58 H59 CONECT O60 2 C59 H60 CONECT C30 3 O3 N1 O8 CONECT C56 3 C57 C55 H56 CONECT C58 4 C57 C59 H581 H582 CONECT C41 4 N1 C42 C45 H41 CONECT C42 4 C41 C43 C44 C86 CONECT C43 4 C42 H431 H432 H433 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 C41 O46 N47 CONECT N24 3 C32 C4 N47 CONECT O46 1 C45 CONECT N47 3 C45 N24 H47 CONECT BR 1 C36 CONECT C86 4 C42 H861 H862 H863 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 O6 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H47 1 N47 CONECT H59 1 C59 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H60 1 O60 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H1 1 N1 END HET HI1 92 HETNAM HI1 METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R) HETNAM 2 HI1 -2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTYL HETNAM 3 HI1 ]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROP HETNAM 4 HI1 YL]CARBAMATE FORMUL HI1 C36 H45 Br1 N4 O6 RESIDUE HI3 56 CONECT C1 3 C2 C11 H1 CONECT F1 1 C11 CONECT N1 3 C10 C14 C25 CONECT O1 1 C19 CONECT S1 4 N3 O3 O4 C23 CONECT C2 3 C1 C12 H2 CONECT F2 1 C12 CONECT N2 3 C17 C19 H20 CONECT O2 1 C20 CONECT C3 3 C6 C8 H3 CONECT F3 1 C13 CONECT N3 3 S1 C20 HN3 CONECT O3 1 S1 CONECT C4 3 C9 C11 H4 CONECT O4 1 S1 CONECT C5 3 C10 C13 H5 CONECT C6 3 C3 C7 C10 CONECT C7 3 C6 C14 C18 CONECT C8 3 C3 C13 C24 CONECT C9 3 C4 C12 C25 CONECT C10 3 N1 C5 C6 CONECT C11 3 C1 F1 C4 CONECT C12 3 C2 F2 C9 CONECT C13 3 F3 C5 C8 CONECT C14 3 N1 C7 C20 CONECT C15 3 C16 C17 H15 CONECT C16 3 C15 C18 H16 CONECT C17 3 N2 C15 H17 CONECT C18 3 C7 C16 C19 CONECT C19 3 O1 N2 C18 CONECT C20 3 O2 N3 C14 CONECT C21 4 C22 C23 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 S1 C21 C22 H23 CONECT C24 4 C8 H24 H24A H24B CONECT C25 4 N1 C9 H25 H25A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H20 1 N2 END HET HI3 56 HETNAM HI3 N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro HETNAM 2 HI3 -5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2 HETNAM 3 HI3 -carboxamide FORMUL HI3 C25 H20 F3 N3 O4 S1 RESIDUE HI4 50 CONECT C1 3 C2 C6 C17 CONECT N1 3 C11 C12 C17 CONECT O1 2 C16 HO1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C18 C19 HN2 CONECT O2 1 C18 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 O4 O5 CONECT O3 1 C16 CONECT C4 3 C3 C5 H4 CONECT O4 1 N3 CONECT C5 3 C4 C6 H5 CONECT O5 1 N3 CONECT C6 3 C1 C5 F1 CONECT C7 3 C13 C18 C21 CONECT C8 3 C9 C10 H8 CONECT C9 3 C8 C14 C22 CONECT C10 3 C8 C11 C13 CONECT C11 3 N1 C10 C15 CONECT C12 3 N1 C13 C16 CONECT C13 3 C7 C10 C12 CONECT C14 3 C9 C15 H14 CONECT C15 3 C11 C14 H15 CONECT C16 3 O1 O3 C12 CONECT C17 4 C1 N1 H17 H17A CONECT C18 3 N2 O2 C7 CONECT C19 3 N2 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C7 C20 H21 CONECT C22 4 C9 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT F1 1 C6 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET HI4 50 HETNAM HI4 5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydro HETNAM 2 HI4 pyridin-3-yl)-1H-indole-2-carboxylic acid FORMUL HI4 C23 H18 F1 N3 O5 RESIDUE HI5 44 CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 2 P C1 CONECT O4P 2 P H4P CONECT O5P 2 P H5P CONECT C1 4 O3P C2 H1C1 H1C2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H3C1 H3C2 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O2 2 C2 C31 CONECT C31 3 O2 C32 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT O31 1 C31 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H4P 1 O4P CONECT H5P 1 O5P CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET HI5 44 HETNAM HI5 2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]METHYL HETNAM 2 HI5 }ETHYL BUTYRATE FORMUL HI5 C11 H23 O9 P1 RESIDUE HI6 37 CONECT O3 1 C14 CONECT C14 3 O3 N4 C11 CONECT N4 3 C14 HN41 HN42 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N3 H9 CONECT N3 3 C9 C13 C8 CONECT C13 3 N3 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C8 4 N3 O2 H81 H82 CONECT O2 2 C8 C7 CONECT C7 4 O2 N2 H71 H72 CONECT N2 3 C7 C2 C6 CONECT C2 3 N2 C1 C3 CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 HO1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 H6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET HI6 37 HETSYN HI6 1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)- HETSYN 2 HI6 PYRIDINIUM DIMETHYLETHER HETNAM HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRI HETNAM 2 HI6 DINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM FORMUL HI6 C14 H16 N4 O3 2+ RESIDUE HIA 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT C 3 CA O NXT CONECT O 1 C CONECT NXT 3 C HXT1 HXT2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HXT1 1 NXT CONECT HXT2 1 NXT END HET HIA 21 HETSYN HIA L-HISTIDINAMIDE HETNAM HIA L-HISTIDINE AMIDE FORMUL HIA C6 H10 N4 O1 RESIDUE HIB 27 CONECT C1 3 C2 C6 I1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 C8 CONECT C7 3 C5 O7 O8 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 O3 H91 H92 H93 CONECT CX 4 O4 HX1 HX2 HX3 CONECT O2 2 C2 HO2 CONECT O3 2 C3 C9 CONECT O4 2 C4 CX CONECT O7 1 C7 CONECT O8 2 C7 HO8 CONECT I1 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HX1 1 CX CONECT HX2 1 CX CONECT HX3 1 CX CONECT HO2 1 O2 CONECT HO8 1 O8 END HET HIB 27 HETNAM HIB 4-HYDROXY-5-IODO-2,3-DIMETHOXY-6-METHYLBENZOIC ACID FORMUL HIB C10 H11 I1 O5 RESIDUE HIC 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 CZ CONECT CZ 4 NE2 HZ1 HZ2 HZ3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HXT 1 OXT END HET HIC 23 HETNAM HIC 4-METHYL-HISTIDINE FORMUL HIC C7 H11 N3 O2 RESIDUE HID 23 CONECT OAA 1 CAJ CONECT OAB 2 CAJ HOAB CONECT OAC 2 CAK HOAC CONECT CAD 3 CAE CAK HAD CONECT CAE 3 CAD CAM HAE CONECT CAF 3 NAI CAL HAF CONECT CAG 3 CAK CAN HAG CONECT CAH 4 CAJ CAL HAH HAHA CONECT NAI 3 CAF CAM HNAI CONECT CAJ 3 OAA OAB CAH CONECT CAK 3 OAC CAD CAG CONECT CAL 3 CAF CAH CAN CONECT CAM 3 CAE NAI CAN CONECT CAN 3 CAG CAL CAM CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HNAI 1 NAI END HET HID 23 HETSYN HID 5-hydroxy-indole acetate HETNAM HID (5-hydroxy-1H-indol-3-yl)acetic acid FORMUL HID C10 H9 N1 O3 RESIDUE HIE 60 CONECT C8 4 N2 C13 C9 H8 CONECT C5 3 C6 N2 C4 CONECT C6 3 C5 C1 C7 CONECT N1 3 C7 HN1 HN1A CONECT C2 3 C3 C1 H2 CONECT O2 1 C7 CONECT N2 3 C8 C5 HN2 CONECT N3 3 C3 N4 C16 CONECT C3 3 C2 N3 C4 CONECT C4 3 C5 C3 H4 CONECT N4 2 N3 C14 CONECT C10 4 C11 C9 H10 H10A CONECT C11 4 C10 C12 O3 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT C14 3 N4 C15 C23 CONECT C15 3 C14 C16 C20 CONECT C16 3 N3 C15 C17 CONECT C19 4 C18 C20 H19 H19A CONECT C21 4 C18 H21 H21A H21B CONECT C1 3 C6 C2 H1 CONECT F1 1 C23 CONECT O1 1 C20 CONECT F2 1 C23 CONECT F3 1 C23 CONECT O3 2 C11 HO3 CONECT C7 3 C6 N1 O2 CONECT C9 4 C8 C10 H9 H9A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C19 C21 C17 C22 CONECT C20 3 C15 C19 O1 CONECT C22 4 C18 H22 H22A H22B CONECT C23 4 C14 F1 F2 F3 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET HIE 60 HETNAM HIE 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetra HETNAM 2 HIE hydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amin HETNAM 3 HIE o]benzamide FORMUL HIE C23 H27 F3 N4 O3 RESIDUE HIF 80 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT C2C 4 C1C CAC CIF C3C CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT CIF 4 C2C HIF1 HIF2 HIF3 CONECT C3C 3 C4C C2C OMC CONECT OMC 1 C3C CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HIF1 1 CIF CONECT HIF2 1 CIF CONECT HIF3 1 CIF CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HIF 80 HETSYN HIF FE-MESOPONE; (8,12-DIETHYL-3,8,13,17-TETRAMETHYL-7-OXO- HETSYN 2 HIF PORPHYRINATO-2,18-DIPROPIONIC ACID)IRON(III) HETNAM HIF FE(III)-(4-MESOPORPHYRINONE) FORMUL HIF C34 H36 Fe1 N4 O5 RESIDUE HIG 58 CONECT N1 3 C2 C3 C4 CONECT C2 4 N1 C5 C6 H2 CONECT C3 3 N1 C7 N8 CONECT C4 3 N1 N9 C10 CONECT C5 3 C2 C11 C12 CONECT C6 4 C2 C13 H6 H6A CONECT C7 3 C3 N9 C14 CONECT N8 2 C3 C15 CONECT N9 2 C4 C7 CONECT C10 4 C4 C16 H10 H10A CONECT C11 3 C5 C13 C17 CONECT C12 3 C5 C18 H12 CONECT C13 4 C6 C11 H13 H13A CONECT C14 3 C7 C19 C20 CONECT C15 3 N8 C19 C21 CONECT C16 4 C10 H16 H16A H16B CONECT C17 3 C11 C22 H17 CONECT C18 3 C12 C22 H18 CONECT C19 3 C14 C15 H19 CONECT C20 4 C14 H20 H20A H20B CONECT C21 4 C15 H21 H21A H21B CONECT C22 3 C17 C18 C23 CONECT C23 3 C22 C24 C25 CONECT C24 3 C23 C26 C27 CONECT C25 3 C23 C28 H25 CONECT C26 3 C24 N29 N30 CONECT C27 3 C24 C31 H27 CONECT C28 3 C25 C31 H28 CONECT N29 3 C26 N32 HN29 CONECT N30 2 C26 N33 CONECT C31 3 C27 C28 H31 CONECT N32 2 N29 N33 CONECT N33 2 N30 N32 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT HN29 1 N29 END HET HIG 58 HETNAM HIG 2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phe HETNAM 2 HIG nyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridi HETNAM 3 HIG ne FORMUL HIG C26 H25 N7 RESIDUE HII 21 CONECT C 3 O CA H CONECT O 1 C CONECT CA 4 C CN CB HA CONECT CN 4 CA HN1 HN2 HN3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG SE2 HD2 CONECT SE2 2 CD2 CE1 CONECT CE1 3 SE2 ND1 NZ CONECT ND1 2 CG CE1 CONECT NZ 3 CE1 HNZ1 HNZ2 CONECT H 1 C CONECT HA 1 CA CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ END HET HII 21 HETNAM HII 2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL FORMUL HII C7 H10 N2 O1 S1 RESIDUE HIN 43 CONECT C1 4 C2 CL H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 N5 C12 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 O6 CONECT C7 4 C6 N8 C11 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C7 H111 H112 H113 CONECT C12 4 C4 C1' H121 H122 CONECT C1' 3 C12 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O3 1 C3 CONECT O6 1 C6 CONECT O9 1 C9 CONECT CL 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET HIN 43 HETNAM HIN (2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLK HETNAM 2 HIN ETONE FORMUL HIN C16 H21 Cl1 N2 O3 RESIDUE HIO 19 CONECT C1 3 O11 O12 C2 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 O3 C4 CONECT O3 2 N3 HO3 CONECT C4 4 N3 C41 C42 H4 CONECT C41 4 C4 H411 H412 H413 CONECT C42 4 C4 H421 H422 H423 CONECT H12 1 O12 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET HIO 19 HETNAM HIO N-HYDROXY-N-ISOPROPYLOXAMIC ACID FORMUL HIO C5 H9 N1 O4 RESIDUE HIP 26 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT NE2 3 CD2 CE1 HE2 CONECT CE1 3 NE2 ND1 HE1 CONECT ND1 3 CG CE1 P CONECT P 4 ND1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE2 1 NE2 CONECT HE1 1 CE1 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HXT 1 OXT END HET HIP 26 HETNAM HIP ND1-PHOSPHONOHISTIDINE FORMUL HIP C6 H11 N3 O5 P1 1+ RESIDUE HIQ 32 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 C2 CONECT O1 2 C1 H1 CONECT O2 2 C2 H2 CONECT O3 2 C3 H3 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 4 NE2 O2 C1 C3 CONECT C3 4 O3 C2 H3C1 H3C2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET HIQ 32 HETNAM HIQ 1-[1,2-DIHYDROXY-1-(HYDROXYMETHYL)ETHYL]-L-HISTIDINE FORMUL HIQ C9 H15 N3 O5 RESIDUE HIS 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT HXT 1 OXT END HET HIS 21 HETNAM HIS HISTIDINE FORMUL HIS C6 H10 N3 O2 1+ RESIDUE HIT 26 CONECT CA1 4 C3 C13 O25 HA1 CONECT C3 4 CA1 C5 C9 H3 CONECT C5 4 C3 H51 H52 H53 CONECT C9 4 C3 H91 H92 H93 CONECT C13 3 CA1 O14 CA2 CONECT O14 1 C13 CONECT CA2 4 C13 C17 C21 HA2 CONECT C17 4 CA2 H171 H172 H173 CONECT C21 3 CA2 O22 O1 CONECT O22 2 C21 H22 CONECT O1 1 C21 CONECT O25 2 CA1 HO2 CONECT HA1 1 CA1 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HA2 1 CA2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H22 1 O22 CONECT HO2 1 O25 END HET HIT 26 HETNAM HIT 2-(ALPHA-HYDROXYISOVALERYL) PROPIONIC ACID FORMUL HIT C8 H14 O4 RESIDUE HIU 15 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 O3 H41 H42 CONECT O3 2 C4 HO3 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO3 1 O3 END HET HIU 15 HETSYN HIU 3-HYDROXYISOBUTYRATE HETNAM HIU (2R)-3-HYDROXY-2-METHYLPROPANOIC ACID FORMUL HIU C4 H8 O3 RESIDUE HIZ 46 CONECT NAA 3 CBB HNAA HNAB CONECT OAB 1 CAU CONECT FAC 1 CAW CONECT CLAD 1 CAY CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAV HAH CONECT CAI 3 CAG CAV HAI CONECT CAJ 3 CAK CAW HAJ CONECT CAK 3 CAJ CAX HAK CONECT CAL 3 SAT CAZ HAL CONECT CAM 3 CAX CAY HAM CONECT CAN 4 OAS CAV HAN HANA CONECT CAO 4 OAS CBB HAO HAOA CONECT NAP 2 CAZ CBA CONECT NAQ 3 CAU CAX HNAQ CONECT NAR 3 CAU CBA HNAR CONECT OAS 2 CAN CAO CONECT SAT 2 CAL CBA CONECT CAU 3 OAB NAQ NAR CONECT CAV 3 CAH CAI CAN CONECT CAW 3 FAC CAJ CAY CONECT CAX 3 CAK CAM NAQ CONECT CAY 3 CLAD CAM CAW CONECT CAZ 3 CAL NAP CBB CONECT CBA 3 NAP NAR SAT CONECT CBB 4 NAA CAO CAZ HBB CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAQ 1 NAQ CONECT HNAR 1 NAR CONECT HBB 1 CBB END HET HIZ 46 HETNAM HIZ 1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl HETNAM 2 HIZ }-3-(3-chloro-4-fluorophenyl)urea FORMUL HIZ C19 H18 Cl1 F1 N4 O2 S1 RESIDUE HJ2 49 CONECT C7 4 H7 C6 N2 C8 CONECT H7 1 C7 CONECT C6 4 C7 S1 N5 H6 CONECT S1 2 C6 C2 CONECT C2 4 S1 C3 H2 H4 CONECT N5 3 C6 C4 HN5 CONECT C4 3 N5 C13 C3 CONECT C13 3 C4 O14 O15 CONECT O14 2 C13 H21 CONECT O15 1 C13 CONECT C3 3 C2 C4 C81 CONECT N2 3 C7 H5 C9 CONECT H6 1 C6 CONECT H2 1 C2 CONECT HN5 1 N5 CONECT C81 4 C3 H15 H16 H17 CONECT H4 1 C2 CONECT H5 1 N2 CONECT C9 3 N2 C10 O5 CONECT C10 4 C9 C11 H61 H71 CONECT O5 1 C9 CONECT C11 4 C10 C12 H8 H9 CONECT H61 1 C10 CONECT H71 1 C10 CONECT C12 4 C11 C131 H10 H11 CONECT H8 1 C11 CONECT H9 1 C11 CONECT C131 4 C12 C14 H12 H13 CONECT H10 1 C12 CONECT H11 1 C12 CONECT C14 4 C131 C15 N3 H14 CONECT H12 1 C131 CONECT H13 1 C131 CONECT C15 3 C14 O6 O7 CONECT N3 3 C14 H18 H19 CONECT H14 1 C14 CONECT O6 2 C15 H20 CONECT O7 1 C15 CONECT H15 1 C81 CONECT H16 1 C81 CONECT H17 1 C81 CONECT H18 1 N3 CONECT H19 1 N3 CONECT H20 1 O6 CONECT H21 1 O14 CONECT C8 3 C7 O4 O9 CONECT O4 2 C8 H22 CONECT O9 1 C8 CONECT H22 1 O4 END HET HJ2 49 HETNAM HJ2 (2R)-2-[(R)-{[(6S)-6-amino-6-carboxyhexanoyl]amino}(car HETNAM 2 HJ2 boxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-car HETNAM 3 HJ2 boxylic acid FORMUL HJ2 C15 H23 N3 O7 S1 RESIDUE HJ3 50 CONECT O11 1 C10 CONECT C10 3 O11 CA1 N9 CONECT CA1 4 C10 CB1 HA1 HA1A CONECT CB1 4 CA1 C121 HB1 HB1A CONECT N9 3 C10 C6 HN9 CONECT C6 4 N9 C7 C5 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT C5 4 C6 S1 N4 H5 CONECT S1 2 C5 C2 CONECT N4 3 C5 C3 HN4 CONECT C3 4 N4 C12 C2 H3 CONECT C12 3 C3 O14 O13 CONECT O14 2 C12 HO14 CONECT O13 1 C12 CONECT C2 4 S1 C3 C16 C15 CONECT C16 4 C2 H16 H16A H16B CONECT C15 4 C2 H15 H15A H15B CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT C121 4 CB1 C13 H18 H19 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HN9 1 N9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H3 1 C3 CONECT HO14 1 O14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT C13 4 C121 H20 H21 C14 CONECT H18 1 C121 CONECT H19 1 C121 CONECT H20 1 C13 CONECT H21 1 C13 CONECT C14 4 C13 N3 H22 C151 CONECT O5 2 C151 H23 CONECT N3 3 C14 H24 H25 CONECT H22 1 C14 CONECT C151 3 C14 O5 O6 CONECT O6 1 C151 CONECT H23 1 O5 CONECT H24 1 N3 CONECT H25 1 N3 END HET HJ3 50 HETNAM HJ3 (2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amin HETNAM 2 HJ3 o}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxyl HETNAM 3 HJ3 ic acid FORMUL HJ3 C15 H25 N3 O6 S1 RESIDUE HJZ 51 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 S1 C4 C7 CONECT C6 3 C2 C16 C20 CONECT C7 3 C5 O9 O10 CONECT C8 3 C4 C11 C15 CONECT O9 1 C7 CONECT O10 2 C7 HO10 CONECT C11 3 C8 C14 C21 CONECT C12 3 C13 C14 H12 CONECT C13 3 C12 C15 H13 CONECT C14 3 C11 C12 H14 CONECT C15 3 C8 C13 H15 CONECT C16 3 C6 C19 H16 CONECT C17 3 C18 C19 H17 CONECT C18 3 C17 C20 H18 CONECT C19 3 C16 C17 H19 CONECT C20 3 C6 C18 H20 CONECT C21 4 C11 C22 C26 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 C27 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C21 C25 H26 H26A CONECT C27 4 C24 H27 H27A H27B CONECT H3 1 C3 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET HJZ 51 HETNAM HJZ 3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophen HETNAM 2 HJZ e-2-carboxylic acid FORMUL HJZ C24 H24 O2 S1 RESIDUE HK0 62 CONECT O6 1 C22 CONECT C22 3 O6 C10 N4 CONECT C10 3 C22 C11 C9 CONECT C11 3 C10 C12 H21 CONECT C12 3 C11 C13 H22 CONECT C13 3 C12 C15 C14 CONECT C15 3 C13 C21 C16 CONECT C21 3 C15 C20 H32 CONECT C20 3 C21 C19 H31 CONECT C19 3 C20 N3 C17 CONECT N3 3 C19 O5 O4 CONECT O5 1 N3 CONECT O4 1 N3 CONECT C17 3 C19 O3 C16 CONECT O3 2 C17 C18 CONECT C18 4 O3 H29 H30 H28 CONECT C16 3 C15 C17 H27 CONECT C14 3 C13 C9 H26 CONECT C9 3 C10 C14 N2 CONECT N2 3 C9 C8 H3 CONECT N4 3 C22 C23 H33 CONECT C23 3 N4 C8 C24 CONECT C8 3 N2 C23 C7 CONECT C24 3 C23 C25 H36 CONECT C25 3 C24 C26 H37 CONECT C26 3 C25 C7 H40 CONECT C7 3 C8 C26 O2 CONECT O2 2 C7 C6 CONECT C6 4 O2 C5 H15 H14 CONECT C5 4 C6 N1 H12 H13 CONECT N1 3 C5 C2 C3 CONECT C2 4 N1 C1 H6 H7 CONECT C1 4 C2 O1 H4 H5 CONECT C3 4 N1 C4 H9 H8 CONECT C4 4 C3 O1 H10 H11 CONECT O1 2 C1 C4 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H32 1 C21 CONECT H31 1 C20 CONECT H29 1 C18 CONECT H30 1 C18 CONECT H28 1 C18 CONECT H27 1 C16 CONECT H26 1 C14 CONECT H3 1 N2 CONECT H33 1 N4 CONECT H36 1 C24 CONECT H37 1 C25 CONECT H40 1 C26 CONECT H15 1 C6 CONECT H14 1 C6 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H9 1 C3 CONECT H8 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 END HET HK0 62 HETNAM HK0 3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy HETNAM 2 HK0 ]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one FORMUL HK0 C26 H26 N4 O6 RESIDUE HK1 39 CONECT O1 2 C1 H2 CONECT C1 3 O1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C7 CONECT C3 3 C4 C2 H4 CONECT C2 3 C1 C3 H3 CONECT C7 3 C4 C9 N1 CONECT C9 3 C7 C10 C8 CONECT C10 4 C9 C11 H8 H7 CONECT C11 3 C10 C18 C12 CONECT C18 3 C11 C8 C17 CONECT C8 3 C9 C18 N2 CONECT N2 2 C8 N1 CONECT N1 3 C7 N2 H1 CONECT C17 3 C18 C15 H10 CONECT C15 3 C17 O3 C13 CONECT O3 2 C15 C16 CONECT C16 4 O3 H161 H162 H163 CONECT C13 3 C15 C12 O2 CONECT C12 3 C11 C13 H9 CONECT O2 2 C13 C14 CONECT C14 4 O2 H143 H141 H142 CONECT H2 1 O1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C3 CONECT H3 1 C2 CONECT H8 1 C10 CONECT H7 1 C10 CONECT H1 1 N1 CONECT H10 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H9 1 C12 CONECT H143 1 C14 CONECT H141 1 C14 CONECT H142 1 C14 END HET HK1 39 HETNAM HK1 4-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)p HETNAM 2 HK1 henol FORMUL HK1 C18 H16 N2 O3 RESIDUE HK3 47 CONECT O1 2 C1 H1 CONECT C1 3 O1 C6 C2 CONECT C6 3 C1 C5 H2 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 C3 C7 CONECT C3 3 C4 C2 H4 CONECT C2 3 C1 C3 H5 CONECT C7 3 C4 C12 C8 CONECT C12 3 C7 C11 H6 CONECT C11 3 C12 C10 H7 CONECT C10 3 C11 C9 C13 CONECT C9 3 C10 C8 H8 CONECT C8 3 C7 C9 H9 CONECT C13 3 C10 C15 N1 CONECT C15 3 C13 C16 C14 CONECT C16 3 C15 C17 H10 CONECT C17 3 C16 C24 C18 CONECT C24 3 C17 C14 C23 CONECT C14 3 C15 C24 N2 CONECT N2 2 C14 N1 CONECT N1 2 C13 N2 CONECT C23 3 C24 C21 H11 CONECT C21 3 C23 O3 C19 CONECT O3 2 C21 C22 CONECT C22 4 O3 H222 H223 H221 CONECT C19 3 C21 C18 O2 CONECT C18 3 C17 C19 H12 CONECT O2 2 C19 C20 CONECT C20 4 O2 H203 H201 H202 CONECT H1 1 O1 CONECT H2 1 C6 CONECT H3 1 C5 CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 C12 CONECT H7 1 C11 CONECT H8 1 C9 CONECT H9 1 C8 CONECT H10 1 C16 CONECT H11 1 C23 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H221 1 C22 CONECT H12 1 C18 CONECT H203 1 C20 CONECT H201 1 C20 CONECT H202 1 C20 END HET HK3 47 HETNAM HK3 4'-(6,7-dimethoxyindeno[1,2-c]pyrazol-3-yl)biphenyl-4-o HETNAM 2 HK3 l FORMUL HK3 C24 H18 N2 O3 RESIDUE HK4 45 CONECT O1 2 C1 H2 CONECT C1 3 O1 C6 C2 CONECT C6 3 C1 O2 C5 CONECT O2 2 C6 C7 CONECT C7 4 O2 H73 H72 H71 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C8 CONECT C3 3 C4 C2 H4 CONECT C2 3 C1 C3 H3 CONECT C8 2 C4 C9 CONECT C9 2 C8 C10 CONECT C10 3 C9 C12 N1 CONECT C12 3 C10 C13 C11 CONECT C13 4 C12 C14 H6 H7 CONECT C14 3 C13 C21 C15 CONECT C21 3 C14 C11 C20 CONECT C11 3 C12 C21 N2 CONECT N2 2 C11 N1 CONECT N1 3 C10 N2 H1 CONECT C20 3 C21 C18 H9 CONECT C18 3 C20 O4 C16 CONECT O4 2 C18 C19 CONECT C19 4 O4 H191 H192 H193 CONECT C16 3 C18 C15 O3 CONECT C15 3 C14 C16 H8 CONECT O3 2 C16 C17 CONECT C17 4 O3 H172 H171 H173 CONECT H2 1 O1 CONECT H73 1 C7 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H5 1 C5 CONECT H4 1 C3 CONECT H3 1 C2 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H1 1 N1 CONECT H9 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H8 1 C15 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H173 1 C17 END HET HK4 45 HETNAM HK4 4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl) HETNAM 2 HK4 ethynyl]-2-methoxyphenol FORMUL HK4 C21 H18 N2 O4 RESIDUE HK5 45 CONECT N5 1 C22 CONECT C22 2 N5 C19 CONECT C19 3 C22 C18 C20 CONECT C18 3 C19 C17 H15 CONECT C17 3 C18 C16 H14 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C16 H17 CONECT C16 3 C17 C21 C15 CONECT C15 3 C16 N4 C13 CONECT N4 3 C15 N3 H1 CONECT N3 2 N4 C14 CONECT C14 3 N3 C4 C13 CONECT C4 3 C14 C3 C5 CONECT C3 3 C4 C2 H5 CONECT C13 3 C15 C14 C12 CONECT C12 4 C13 C5 H13 H12 CONECT C5 3 C4 C12 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 C8 CONECT C2 3 C3 C7 O CONECT O 2 C2 C1 CONECT C1 4 O H4 H2 H3 CONECT C8 4 C7 N1 H8 H7 CONECT N1 3 C8 C11 C9 CONECT C11 3 N1 N2 H11 CONECT N2 2 C11 C10 CONECT C10 3 N2 C9 H10 CONECT C9 3 N1 C10 H9 CONECT H15 1 C18 CONECT H14 1 C17 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H1 1 N4 CONECT H5 1 C3 CONECT H13 1 C12 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H4 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H8 1 C8 CONECT H7 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET HK5 45 HETNAM HK5 4-[6-(1H-imidazol-1-ylmethyl)-7-methoxy-2,4-dihydroinde HETNAM 2 HK5 no[1,2-c]pyrazol-3-yl]benzonitrile FORMUL HK5 C22 H17 N5 O1 RESIDUE HK6 26 CONECT O 1 C11 CONECT C11 3 O C10 N2 CONECT C10 3 C11 C9 C5 CONECT C9 3 C10 C8 H7 CONECT C8 3 C9 C7 H6 CONECT C7 3 C8 C6 H5 CONECT C6 3 C7 C5 H4 CONECT C5 3 C10 C6 N1 CONECT N1 3 C5 C4 H3 CONECT N2 3 C11 C12 H8 CONECT C12 3 N2 C13 C4 CONECT C13 3 C12 C1 H9 CONECT C1 3 C13 CL C2 CONECT CL 1 C1 CONECT C4 3 N1 C12 C3 CONECT C3 3 C4 C2 H2 CONECT C2 3 C1 C3 H1 CONECT H7 1 C9 CONECT H6 1 C8 CONECT H5 1 C7 CONECT H4 1 C6 CONECT H3 1 N1 CONECT H8 1 N2 CONECT H9 1 C13 CONECT H2 1 C3 CONECT H1 1 C2 END HET HK6 26 HETNAM HK6 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11- HETNAM 2 HK6 one FORMUL HK6 C13 H9 Cl1 N2 O1 RESIDUE HK7 40 CONECT O2 1 C16 CONECT C16 3 O2 N3 C15 CONECT N3 3 C16 H16 H17 CONECT C15 3 C16 C14 C10 CONECT C14 3 C15 C13 H9 CONECT C13 3 C14 C12 H8 CONECT C12 3 C13 C11 H7 CONECT C11 3 C12 C10 H6 CONECT C10 3 C15 C11 C8 CONECT C8 3 C10 C7 C9 CONECT C7 3 C8 C6 H4 CONECT C6 3 C7 C5 H3 CONECT C5 3 C6 C1 C4 CONECT C1 3 C5 O1 N1 CONECT O1 1 C1 CONECT C9 3 C8 C4 H5 CONECT C4 3 C5 C9 N2 CONECT N2 3 C4 C3 H2 CONECT C3 3 N2 C17 C2 CONECT C17 3 C3 C18 H12 CONECT C18 3 C17 C19 H13 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 C2 H15 CONECT C2 3 C3 C20 N1 CONECT N1 3 C1 C2 H1 CONECT H16 1 N3 CONECT H17 1 N3 CONECT H9 1 C14 CONECT H8 1 C13 CONECT H7 1 C12 CONECT H6 1 C11 CONECT H4 1 C7 CONECT H3 1 C6 CONECT H5 1 C9 CONECT H2 1 N2 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H1 1 N1 END HET HK7 40 HETNAM HK7 2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3- HETNAM 2 HK7 yl)benzamide FORMUL HK7 C20 H15 N3 O2 RESIDUE HK8 32 CONECT O3 1 C13 CONECT C13 3 O3 C12 N2 CONECT C12 3 C13 C11 C7 CONECT C11 3 C12 C10 H9 CONECT C10 3 C11 C9 H8 CONECT C9 3 C10 CL C8 CONECT CL 1 C9 CONECT C8 3 C9 C7 H7 CONECT C7 3 C12 C8 N1 CONECT N1 3 C7 C6 H6 CONECT N2 3 C13 C14 H10 CONECT C14 3 N2 C6 C15 CONECT C6 3 N1 C14 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C15 3 C14 C3 H11 CONECT C3 3 C4 C15 C2 CONECT C2 4 C3 C1 H2 H3 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 H1 CONECT H9 1 C11 CONECT H8 1 C10 CONECT H7 1 C8 CONECT H6 1 N1 CONECT H10 1 N2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H11 1 C15 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H1 1 O1 END HET HK8 32 HETNAM HK8 (3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diaz HETNAM 2 HK8 epin-8-yl)acetic acid FORMUL HK8 C15 H11 Cl1 N2 O3 RESIDUE HK9 43 CONECT O4 1 C14 CONECT C14 3 O4 N2 C15 CONECT N2 3 C14 C13 H9 CONECT C13 3 N2 C18 C12 CONECT C18 3 C13 C19 H12 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C12 H15 CONECT C12 3 C13 C21 N1 CONECT N1 3 C12 C11 H8 CONECT C15 3 C14 C11 C16 CONECT C11 3 N1 C15 C10 CONECT C10 3 C11 C9 H7 CONECT C16 3 C15 C17 H10 CONECT C17 3 C16 C9 H11 CONECT C9 3 C10 C17 C4 CONECT C4 3 C9 C3 C5 CONECT C3 3 C4 C2 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C2 CONECT C8 3 C7 O3 O2 CONECT O3 2 C8 H16 CONECT O2 1 C8 CONECT C2 3 C3 C7 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H3 H2 H1 CONECT H9 1 N2 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H8 1 N1 CONECT H7 1 C10 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H16 1 O3 CONECT H3 1 C1 CONECT H2 1 C1 CONECT H1 1 C1 END HET HK9 43 HETNAM HK9 2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]d HETNAM 2 HK9 iazepin-3-yl)benzoic acid FORMUL HK9 C21 H16 N2 O4 RESIDUE HKA 30 CONECT CAL 3 CAJ CAR OAL CONECT CAJ 3 CAL CAP HAJ CONECT CAP 3 CAJ CAI CAO CONECT CAI 3 CAP CAK HAI CONECT CAK 3 CAI CAR HAK CONECT CAR 3 CAL CAK OAN CONECT CAO 3 CAP OAB OAA CONECT OAN 2 CAR C2 CONECT OAB 2 CAO HAB CONECT OAA 1 CAO CONECT CAM 4 OAL HAM1 HAM2 HAM3 CONECT CAG 3 CAE C2 HAG CONECT CAE 3 CAG CAD HAE CONECT C2 3 OAN CAG CAH CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT OAL 2 CAL CAM CONECT CAH 3 C2 CAF HAH CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAB 1 OAB CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAE 1 CAE END HET HKA 30 HETNAM HKA 3-METHOXY-4-PHENOXYBENZOIC ACID FORMUL HKA C14 H12 O4 RESIDUE HKC 43 CONECT C19 4 O2 H191 H192 H193 CONECT O2 2 C19 C18 CONECT C18 3 O2 C2 C17 CONECT C2 3 C18 O1 C3 CONECT O1 2 C2 C1 CONECT C1 4 O1 H13 H11 H12 CONECT C17 3 C18 C16 H8 CONECT C16 3 C17 C4 C7 CONECT C4 3 C16 C3 C5 CONECT C3 3 C2 C4 H1 CONECT C7 3 C16 N1 C6 CONECT N1 3 C7 N2 H9 CONECT N2 2 N1 C8 CONECT C8 3 N2 C6 C9 CONECT C6 3 C7 C8 C5 CONECT C5 4 C4 C6 H2 H3 CONECT C9 3 C8 C15 C10 CONECT C15 3 C9 C14 H7 CONECT C14 3 C15 C12 H6 CONECT C12 3 C14 C11 C13 CONECT C11 3 C12 C10 H5 CONECT C10 3 C9 C11 H4 CONECT C13 3 C12 N6 N3 CONECT N6 3 C13 N5 H10 CONECT N5 2 N6 N4 CONECT N4 2 N5 N3 CONECT N3 2 C13 N4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H13 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H8 1 C17 CONECT H1 1 C3 CONECT H9 1 N1 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H7 1 C15 CONECT H6 1 C14 CONECT H5 1 C11 CONECT H4 1 C10 CONECT H10 1 N6 END HET HKC 43 HETNAM HKC 6,7-dimethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]-1,4-dihydr HETNAM 2 HKC oindeno[1,2-c]pyrazole FORMUL HKC C19 H16 N6 O2 RESIDUE HKI 71 CONECT CAJ 2 CBL NAD CONECT CAL 3 CAK CAN H1 CONECT CAK 3 CAL CAM H2 CONECT CAO 3 CAP CBI H3 CONECT CAP 3 CAO CBN H4 CONECT CAN 3 CAL CBK H5 CONECT CAS 3 CBR CBM H6 CONECT CAT 3 CBQ CBO H7 CONECT CAR 3 CBI CBJ H8 CONECT CAM 3 CAK NAZ H9 CONECT CAQ 3 CBL NBA H10 CONECT CBL 3 CAJ CAQ CBP CONECT CBR 3 CAS CBQ CBP CONECT CBQ 3 CAT CBR NBA CONECT CBI 3 CAO CAR NBC CONECT CBM 3 CAS CBO NBB CONECT CBP 3 CBL CBR NBC CONECT CBN 3 CAP CBJ OBE CONECT CBO 3 CAT CBM OBD CONECT CBJ 3 CAR CBN CLA CONECT CBK 3 CAN CAV NAZ CONECT CBH 3 CAX NBB OAG CONECT CAA 4 CAU H11 H12 H13 CONECT CAB 4 NBU H14 H15 H16 CONECT CAC 4 NBU H17 H18 H19 CONECT CAV 4 CBK OBE H20 H21 CONECT CAX 4 CBH CBT H22 H23 CONECT CBT 4 CAX CAY H24 H25 CONECT CAY 4 CBT NBU H26 H27 CONECT CAU 4 CAA OBD H28 H29 CONECT NAD 1 CAJ CONECT NBA 2 CAQ CBQ CONECT NAZ 2 CAM CBK CONECT NBC 3 CBI CBP H30 CONECT NBB 3 CBM CBH H31 CONECT NBU 3 CAB CAC CAY CONECT OAG 1 CBH CONECT OBE 2 CBN CAV CONECT OBD 2 CBO CAU CONECT CLA 1 CBJ CONECT H1 1 CAL CONECT H2 1 CAK CONECT H3 1 CAO CONECT H4 1 CAP CONECT H5 1 CAN CONECT H6 1 CAS CONECT H7 1 CAT CONECT H8 1 CAR CONECT H9 1 CAM CONECT H10 1 CAQ CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAC CONECT H18 1 CAC CONECT H19 1 CAC CONECT H20 1 CAV CONECT H21 1 CAV CONECT H22 1 CAX CONECT H23 1 CAX CONECT H24 1 CBT CONECT H25 1 CBT CONECT H26 1 CAY CONECT H27 1 CAY CONECT H28 1 CAU CONECT H29 1 CAU CONECT H30 1 NBC CONECT H31 1 NBB END HET HKI 71 HETSYN HKI Neratinib (HKI-272), bound form HETNAM HKI N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3- HETNAM 2 HKI cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamid HETNAM 3 HKI e FORMUL HKI C30 H31 Cl1 N6 O3 RESIDUE HKL 76 CONECT N1 3 C1 C7 FE CONECT C1 3 N1 C2 C34 CONECT C2 3 C1 C4 C3 CONECT C7 3 N1 C4 C8 CONECT C6 3 C5 H6 H6A CONECT C5 3 C6 C4 H5 CONECT C4 3 C2 C7 C5 CONECT C3 4 C2 H3 H3A H3B CONECT N2 3 C15 C9 FE CONECT O1 1 C21 CONECT C21 3 O1 C20 C22 CONECT C20 3 C21 C23 C18 CONECT C23 3 C20 C24 N3 CONECT C24 3 C23 C22 C25 CONECT C22 4 C21 C24 H22 H22A CONECT C18 3 C20 C19 C17 CONECT C19 4 C18 H19 H19A H19B CONECT C17 3 C18 N3 C16 CONECT N3 3 C23 C17 FE CONECT C16 3 C17 C15 H16 CONECT C15 3 N2 C16 C12 CONECT C12 3 C15 C13 C10 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C10 3 C12 C11 C9 CONECT C11 4 C10 H11 H11A H11B CONECT C9 3 N2 C10 C8 CONECT C8 3 C7 C9 H8 CONECT C34 3 C1 C33 H34 CONECT FE 4 N1 N2 N3 N4 CONECT N4 3 FE C25 C33 CONECT C25 3 C24 N4 C26 CONECT C33 3 C34 N4 C31 CONECT C31 4 C33 C32 C26 H33 CONECT C32 4 C31 H32 H32A H32B CONECT C26 4 C25 C31 C27 H341 CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 3 C28 O4 O2 CONECT O4 1 C29 CONECT O2 2 C29 C30 CONECT C30 4 O2 H30 H30A H30B CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H8 1 C8 CONECT H34 1 C34 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H33 1 C31 CONECT H341 1 C26 END HET HKL 76 HETNAM HKL Fe(III) pyropheophorbide-a methyl ester FORMUL HKL C34 H34 Fe1 N4 O3 RESIDUE HKV 15 CONECT O4 2 C5 H4 CONECT C5 3 O4 O3 C4 CONECT O3 1 C5 CONECT C4 4 C5 C3 HA H41 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 3 C3 O5 C1 CONECT O5 1 C2 CONECT C1 3 C2 O2 H1 CONECT O2 1 C1 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H1 1 C1 CONECT H41 1 C4 END HET HKV 15 HETNAM HKV 4,5-DIOXOPENTANOIC ACID FORMUL HKV C5 H6 O4 RESIDUE HKY 24 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C4 C6 H3 CONECT C4 3 C1 C3 C7 CONECT C5 3 C2 C6 C9 CONECT C6 3 C3 C5 C8 CONECT C7 3 C4 O12 O13 CONECT C8 4 C6 C10 H81C H82C CONECT C9 4 C5 N11 H91C H92C CONECT C10 4 C8 N11 H101 H102 CONECT N11 3 C9 C10 H11 CONECT O12 1 C7 CONECT O13 2 C7 H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H13 1 O13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 END HET HKY 24 HETNAM HKY 1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid FORMUL HKY C10 H11 N1 O2 RESIDUE HL0 43 CONECT N 3 C10 C11 HN CONECT C1 4 C2 H1 H1A H1B CONECT O1 1 C10 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C13 C14 CONECT C3 4 C2 C4 H3 H3A CONECT O3 1 C14 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 N O1 C9 CONECT C11 4 N C12 C14 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 O2 C12 H13 H13A CONECT C14 3 O2 O3 C11 CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 END HET HL0 43 HETSYN HL0 N-decanoyl-L-homoserine lactone HETNAM HL0 N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide FORMUL HL0 C14 H25 N1 O3 RESIDUE HL2 23 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG OH HB CONECT CG 4 CB CD1 CD2 HG CONECT OH 2 CB HOH CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HOH 1 OH CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HXT 1 OXT END HET HL2 23 HETSYN HL2 BETA-HYDROXYLEUCINE HETNAM HL2 (2S,3R)-2-amino-3-hydroxy-4-methylpentanoic acid FORMUL HL2 C6 H13 N1 O3 RESIDUE HL4 25 CONECT C1 4 C2 C5 N7 H1 CONECT C2 3 C1 O6 OAP CONECT C4 4 C5 OAP H4 H4A CONECT C5 4 C1 C4 H5 H5A CONECT O6 1 C2 CONECT N7 3 C1 C8 HN7 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 H10 H10A CONECT C11 4 C10 C13 H11 H11A CONECT C13 4 C11 H13 H13A H13B CONECT OAP 2 C2 C4 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET HL4 25 HETSYN HL4 N-butyryl-L-homoserine lactone HETNAM HL4 N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide FORMUL HL4 C8 H13 N1 O3 RESIDUE HL6 31 CONECT N 3 C4 C5 HN CONECT C1 3 O1 O2 C4 CONECT O1 1 C1 CONECT C2 4 O2 C3 H2 H2A CONECT O2 2 C1 C2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 1 C5 CONECT C4 4 N C1 C3 H4 CONECT C5 3 N O3 C6 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT HN 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET HL6 31 HETSYN HL6 N-hexanoyl-L-homoserine lactone HETNAM HL6 N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide FORMUL HL6 C10 H17 N1 O3 RESIDUE HLC 36 CONECT N1 3 C4 C5 H1 CONECT C1 3 O1 O2 C4 CONECT O1 1 C1 CONECT C2 4 O2 C3 H2 H3 CONECT O2 2 C1 C2 CONECT C3 4 C2 C4 H4 H5 CONECT O3 2 C8 C9 CONECT C4 4 N1 C1 C3 H6 CONECT O4 1 C5 CONECT C5 3 N1 O4 C6 CONECT C6 4 C5 C7 H7 H8 CONECT C7 4 C6 C8 H9 H10 CONECT C8 4 O3 C7 H11 H12 CONECT C9 3 O3 C10 C14 CONECT C10 3 C9 C11 H13 CONECT C11 3 C10 C12 H14 CONECT C12 3 C11 C13 CL1 CONECT C13 3 C12 C14 H15 CONECT C14 3 C9 C13 H16 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C13 CONECT H16 1 C14 CONECT CL1 1 C12 END HET HLC 36 HETNAM HLC 4-(4-chlorophenoxy)-N-[(3S)-2-oxotetrahydrofuran-3-yl]b HETNAM 2 HLC utanamide FORMUL HLC C14 H16 Cl1 N1 O4 RESIDUE HLD 17 CONECT OAC 1 CAM CONECT CAM 3 OAC CAF CAG CONECT CAF 3 CAM CAK H1 CONECT CAK 3 CAF CAI OAH CONECT CAI 3 CAK OAD OAA CONECT OAD 1 CAI CONECT OAA 2 CAI H2 CONECT CAG 3 CAM CAL H3 CONECT CAL 3 CAG OAH CAJ CONECT OAH 2 CAK CAL CONECT CAJ 3 CAL OAE OAB CONECT OAE 2 CAJ H4 CONECT OAB 1 CAJ CONECT H1 1 CAF CONECT H2 1 OAA CONECT H3 1 CAG CONECT H4 1 OAE END HET HLD 17 HETNAM HLD 4-oxo-4H-pyran-2,6-dicarboxylic acid FORMUL HLD C7 H4 O6 RESIDUE HLE 28 CONECT N 3 OH C2 HN CONECT OH 2 N HO CONECT CA 4 CB C C1 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O H CONECT O 1 C CONECT C1 4 CA O3 C2 H1 CONECT O3 2 C1 HO3 CONECT C2 3 N C1 O2 CONECT O2 1 C2 CONECT HN 1 N CONECT HO 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 C CONECT H1 1 C1 CONECT HO3 1 O3 END HET HLE 28 HETNAM HLE 3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE FORMUL HLE C8 H15 N1 O4 RESIDUE HLI 51 CONECT C1 4 O5 C8 H1 H1A CONECT N1 2 C3 C4 CONECT O1 1 C6 CONECT P1 4 O2 O3 O4 C11 CONECT CL1 1 C18 CONECT C2 3 N2 C3 C6 CONECT N2 3 C2 C4 C8 CONECT O2 2 P1 HO2 CONECT C3 3 N1 C2 N4 CONECT N3 3 C5 C6 HN3 CONECT O3 1 P1 CONECT C4 3 N1 N2 C7 CONECT N4 2 C3 C5 CONECT O4 2 P1 HO4 CONECT C5 3 N3 N4 N5 CONECT N5 3 C5 C14 HN5 CONECT O5 2 C1 C15 CONECT C6 3 O1 C2 N3 CONECT C7 3 C4 C9 C13 CONECT C8 4 C1 N2 H8 H8A CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 P1 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C7 C12 H13 CONECT C14 4 N5 H14 H14A H14B CONECT C15 3 O5 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 CL1 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO2 1 O2 CONECT HN3 1 N3 CONECT HO4 1 O4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H14B 1 C14 CONECT HN5 1 N5 END HET HLI 51 HETNAM HLI (4-{7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo- HETNAM 2 HLI 6,7-dihydro-1H-purin-8-yl}phenyl)phosphonic acid FORMUL HLI C20 H19 Cl1 N5 O5 P1 RESIDUE HLN 41 CONECT CAA 4 CAB H1 H2 H3 CONECT CAB 4 CAA CAC H4 H5 CONECT CAC 4 CAB CAD H6 H7 CONECT CAD 4 CAC CAE H8 H9 CONECT CAE 4 CAD CAF H10 H11 CONECT CAF 4 CAE PAG H12 H13 CONECT PAG 4 CAF OAH OAI OAJ CONECT OAH 2 PAG H14 CONECT OAI 1 PAG CONECT OAJ 2 PAG CAR CONECT CAR 3 OAJ CAQ CAS CONECT CAQ 3 CAR CAK H15 CONECT CAK 3 CAQ CAP CAL CONECT CAP 3 CAK CAO H16 CONECT CAO 3 CAP CAN H17 CONECT CAN 3 CAO CAM H18 CONECT CAM 3 CAN CAL H19 CONECT CAL 3 CAK CAM CAT CONECT CAT 3 CAL CAS H20 CONECT CAS 3 CAR CAT H21 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAD CONECT H9 1 CAD CONECT H10 1 CAE CONECT H11 1 CAE CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 OAH CONECT H15 1 CAQ CONECT H16 1 CAP CONECT H17 1 CAO CONECT H18 1 CAN CONECT H19 1 CAM CONECT H20 1 CAT CONECT H21 1 CAS END HET HLN 41 HETNAM HLN hexyl(naphthalen-2-yloxy)phosphinic acid FORMUL HLN C16 H21 O3 P1 RESIDUE HLO 41 CONECT O3 1 C14 CONECT C14 3 O3 N4 C11 CONECT N4 3 C14 H4N1 H4N2 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N3 H9 CONECT N3 3 C9 C13 C8 CONECT C13 3 N3 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C8 4 N3 O2 H8C1 H8C2 CONECT O2 2 C8 C7 CONECT C7 4 O2 N2 H7C1 H7C2 CONECT N2 3 C7 C2 C6 CONECT C2 3 N2 C1 C3 CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 HA CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C22 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 H6 CONECT C22 3 C4 N5 H22 CONECT N5 2 C22 O4 CONECT O4 2 N5 H4 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HA 1 O1 CONECT H5 1 C5 CONECT H22 1 C22 CONECT H4 1 O4 END HET HLO 41 HETNAM HLO 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}M HETNAM 2 HLO ETHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM FORMUL HLO C15 H17 N5 O4 2+ RESIDUE HLR 16 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O7 CONECT C 3 C1 N1 N2 CONECT N1 2 C O7 CONECT N2 3 C H21N H22N CONECT O7 2 C6 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H21N 1 N2 CONECT H22N 1 N2 END HET HLR 16 HETNAM HLR 1,2-benzoxazol-3-amine FORMUL HLR C7 H6 N2 O1 RESIDUE HLT 8 CONECT F1 1 C2 CONECT C2 4 F1 F2 F3 C1 CONECT F2 1 C2 CONECT F3 1 C2 CONECT C1 4 C2 BR CL HC1 CONECT BR 1 C1 CONECT CL 1 C1 CONECT HC1 1 C1 END HET HLT 8 HETNAM HLT 2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE FORMUL HLT C2 H1 Br1 Cl1 F3 RESIDUE HLU 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG OH HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OH 2 CB HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HH 1 OH CONECT HXT 1 OXT END HET HLU 23 HETNAM HLU BETA-HYDROXYLEUCINE FORMUL HLU C6 H13 N1 O3 RESIDUE HLW 44 CONECT N01 2 C02 C05 CONECT C02 3 N01 N03 H02 CONECT N03 3 C02 C04 C12 CONECT C04 3 N03 C05 H04 CONECT C05 3 N01 C04 H05 CONECT C1' 3 C2' C22 C6' CONECT N11 2 C12 C16 CONECT C12 3 N03 N11 N13 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 H16 CONECT C17 4 C14 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C20 HN19 CONECT C2' 3 C1' C3' H2' CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C1' C21 H22 H22A CONECT C3' 3 C2' C4' CL7' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT CL7' 1 C3' CONECT H02 1 C02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN19 1 N19 CONECT H2' 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET HLW 44 HETSYN HLW N-2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)ETHYL-3-(3-CHLO HETSYN 2 HLW ROPHENYL)PROPAN-1-AMINE HETNAM HLW 3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin- HETNAM 2 HLW 4-yl]ethyl}propan-1-amine FORMUL HLW C18 H20 Cl1 N5 RESIDUE HLX 25 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG H5 H6 CONECT CG 4 CB C7 H7 H8 CONECT C7 4 CG C8 C9 H9 CONECT C8 4 C7 H10 H11 H12 CONECT C9 4 C7 H13 H14 H15 CONECT O1 2 C H16 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CG CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 O1 END HET HLX 25 HETNAM HLX 5-methyl-L-norleucine FORMUL HLX C7 H15 N1 O2 RESIDUE HLZ 20 CONECT C1 3 N2 C6 N11 CONECT N2 2 C1 N3 CONECT N3 2 N2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N11 3 C1 N12 HN11 CONECT N12 3 N11 HN12 HN1A CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN12 1 N12 CONECT HN1A 1 N12 END HET HLZ 20 HETSYN HLZ Hydralazine, phthalazin-1-ylhydrazine HETNAM HLZ 1-hydrazinophthalazine FORMUL HLZ C8 H8 N4 RESIDUE HM2 40 CONECT N1 2 C1 C5 CONECT N2 2 C6 C7 CONECT N3 2 C6 C8 CONECT N4 3 C7 C10 HN4 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 N2 N3 C5 CONECT C7 3 N2 N4 C9 CONECT C8 3 N3 C9 C18 CONECT C9 3 C7 C8 CL1 CONECT C10 4 N4 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 C8 H181 H182 H183 CONECT CL1 1 C9 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET HM2 40 HETNAM HM2 5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIM HETNAM 2 HM2 IDIN-4-AMINE FORMUL HM2 C18 H17 Cl1 N4 RESIDUE HM3 15 CONECT C1 4 C2 O1 HOM H61 CONECT N1 2 C2 C6 CONECT C2 3 C1 N1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 H4 CONECT C6 3 N1 C5 H5 CONECT O1 2 C1 H6 CONECT H3 1 C3 CONECT CL1 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 O1 CONECT HOM 1 C1 CONECT H61 1 C1 END HET HM3 15 HETSYN HM3 4-chloro-2-hydroxymethylpyridine HETNAM HM3 (4-chloropyridin-2-yl)methanol FORMUL HM3 C6 H6 Cl1 N1 O1 RESIDUE HM4 38 CONECT S 2 C1 C3 CONECT N1 2 C2 C3 CONECT N2 3 C3 C4 HN2 CONECT N3 2 C5 C6 CONECT N4 3 C9 C10 HN4 CONECT C1 3 S C2 H1 CONECT C2 3 N1 C1 H2 CONECT C3 3 S N1 N2 CONECT C4 3 N2 C5 O1 CONECT C5 3 N3 C4 C9 CONECT C6 3 N3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N4 C5 C8 CONECT C10 3 N4 O2 O3 CONECT C11 4 C12 C13 C14 O3 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C11 H141 H142 H143 CONECT O1 1 C4 CONECT O2 1 C10 CONECT O3 2 C10 C11 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET HM4 38 HETNAM HM4 TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN- HETNAM 2 HM4 3-YL}CARBAMATE FORMUL HM4 C14 H16 N4 O3 S1 RESIDUE HM5 37 CONECT S 2 C1 C3 CONECT N1 2 C2 C3 CONECT N2 3 C3 C4 HN2 CONECT N3 2 C5 C6 CONECT N4 3 C9 C10 HN4 CONECT C1 3 S C2 H1 CONECT C2 3 N1 C1 H2 CONECT C3 3 S N1 N2 CONECT C4 3 N2 C5 O1 CONECT C5 3 N3 C4 C9 CONECT C6 3 N3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N4 C5 C8 CONECT C10 3 N4 C11 O2 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C11 H141 H142 H143 CONECT O1 1 C4 CONECT O2 1 C10 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET HM5 37 HETNAM HM5 3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRI HETNAM 2 HM5 DINE-2-CARBOXAMIDE FORMUL HM5 C14 H16 N4 O2 S1 RESIDUE HM6 27 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 H1 CONECT C2 3 C1 N1 C3 CONECT N1 2 C2 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 O4 O3 CONECT O4 1 C7 CONECT O3 2 C7 HA CONECT N2 3 C4 C8 N3 CONECT C8 3 N2 C9 H8 CONECT C9 3 C8 C10 N4 CONECT C10 4 C9 O5 H101 H102 CONECT O5 2 C10 HC CONECT N4 2 C9 N3 CONECT N3 2 N2 N4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HA 1 O3 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC 1 O5 CONECT H1 1 O1 END HET HM6 27 HETSYN HM6 HYDROXYMETHYLTRIAZOLE DIPICOLINIC ACID HETNAM HM6 4-(4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6 HETNAM 2 HM6 -dicarboxylic acid FORMUL HM6 C10 H8 N4 O5 RESIDUE HM7 25 CONECT CBS 4 CBR SBT HBS1 HBS2 CONECT CBR 4 CBS CAA HBR1 HBR2 CONECT CAA 3 CBR NAB CAI CONECT NAB 2 CAA CA CONECT CAI 3 CAA OAJ NAH CONECT OAJ 2 CAI HAJ CONECT NAH 2 CAI CAF CONECT CAF 3 NAH OAG CA CONECT OAG 1 CAF CONECT CA 3 NAB CAF C CONECT C 3 CA SAE OXT CONECT SAE 2 C HAE CONECT CBU 4 SBT HBU1 HBU2 HBU3 CONECT SBT 2 CBS CBU CONECT OXT 2 C HXT CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HAJ 1 OAJ CONECT HAE 1 SAE CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBU3 1 CBU CONECT HXT 1 OXT END HET HM7 25 HETNAM HM7 3-methylthioethane-pyrazinedione FORMUL HM7 C8 H10 N2 O3 S2 RESIDUE HM8 28 CONECT N 3 CAA HN1 HN2 CONECT CAA 4 N CAV CAZ HAA CONECT CAV 4 CAA CAW OBW HAV CONECT CAW 4 CAV HAW1 HAW2 HAW3 CONECT OBW 2 CAV SBV CONECT SBV 4 OBW OBZ OBY OBX CONECT OBZ 1 SBV CONECT OBY 1 SBV CONECT OBX 2 SBV HBX CONECT CAZ 3 CAA NBA OBB CONECT NBA 2 CAZ CAB CONECT OBB 2 CAZ CBC CONECT CBC 3 OBB OBD CAB CONECT OBD 2 CBC HBD CONECT CAB 3 NBA CBC C CONECT C 3 CAB SBG OXT CONECT SBG 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HAA 1 CAA CONECT HAV 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HBX 1 OBX CONECT HBD 1 OBD CONECT HXT 1 OXT END HET HM8 28 HETNAM HM8 2-[(1S,2R)-1-amino-2-(sulfooxy)propyl]-5-hydroxy-1,3-ox HETNAM 2 HM8 azole-4-carbothioic O-acid FORMUL HM8 C7 H10 N2 O7 S2 RESIDUE HM9 31 CONECT C 3 SAE CAC OXT CONECT SAE 2 C HAE CONECT CAC 3 C NAB CAF CONECT NAB 2 CAC CAA CONECT CAF 3 CAC OAG NAH CONECT OAG 2 CAF HAG CONECT NAH 2 CAF CAI CONECT CAI 3 NAH OAJ CAA CONECT OAJ 2 CAI HAJ CONECT CAA 3 NAB CAI CBW CONECT CBW 4 CAA CBX HBW1 HBW2 CONECT CBX 4 CBW CBY HBX1 HBX2 CONECT CBY 4 CBX NBZ HBY1 HBY2 CONECT NBZ 3 CBY CCA HBZ CONECT CCA 3 NBZ NCC NCB CONECT NCC 2 CCA HCC CONECT NCB 3 CCA HCB1 HCB2 CONECT OXT 1 C CONECT HAE 1 SAE CONECT HAG 1 OAG CONECT HAJ 1 OAJ CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBZ 1 NBZ CONECT HCC 1 NCC CONECT HCB1 1 NCB CONECT HCB2 1 NCB END HET HM9 31 HETNAM HM9 6-(3-CARBAMIMIDAMIDOPROPYL)-3,5-DIHYDROXYPYRAZINE-2-CAR HETNAM 2 HM9 BOTHIOIC S-ACID FORMUL HM9 C9 H13 N5 O3 S1 RESIDUE HMA 15 CONECT N 3 CA HN1 HN2A CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 C OH HN2 CONECT OH 2 N2 HO CONECT HN1 1 N CONECT HN2A 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN2 1 N2 CONECT HO 1 OH END HET HMA 15 HETNAM HMA HYDROXYAMINOALANINE FORMUL HMA C3 H8 N2 O2 RESIDUE HMB 19 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB OD1 OD2 HG CONECT CE 4 OD2 HE1 HE2 HE3 CONECT C 3 CA O O4 CONECT OD1 2 CG HD1 CONECT OD2 2 CG CE CONECT O 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT O4 2 C H10 CONECT HD1 1 OD1 CONECT H10 1 O4 END HET HMB 19 HETNAM HMB (4S)-4-hydroxy-4-methoxybutanoic acid FORMUL HMB C5 H10 O4 RESIDUE HMC 24 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 O7 H71 H72 CONECT O7 2 C7 HO7 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO7 1 O7 END HET HMC 24 HETNAM HMC 5-HYDROXYMETHYL-CHONDURITOL FORMUL HMC C7 H12 O5 RESIDUE HMD 29 CONECT BR1 1 C1 CONECT O1 1 C5 CONECT O2 1 C10 CONECT N1 2 C1 C4 CONECT N2 3 C5 C6 HN2 CONECT N3 2 C10 C11 CONECT N4 2 C9 C11 CONECT N5 3 C11 HN51 HN52 CONECT C1 3 BR1 N1 C2 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 C8 H3 CONECT C4 3 N1 C3 C5 CONECT C5 3 O1 N2 C4 CONECT C6 4 N2 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C3 C7 C9 H8 CONECT C9 3 N4 C8 C10 CONECT C10 3 O2 N3 C9 CONECT C11 3 N3 N4 N5 CONECT HN2 1 N2 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 END HET HMD 29 HETSYN HMD HYMENIALDISINE HETNAM HMD 4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRA HETNAM 2 HMD HYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE FORMUL HMD C11 H10 Br1 N5 O2 RESIDUE HME 79 CONECT FE 4 NC NB NA ND CONECT NC 3 FE C4C C1C CONECT NB 3 FE C4B C1B CONECT NA 3 FE C4A C1A CONECT ND 3 FE C4D C1D CONECT C4C 3 NC C3C CHC CONECT C3C 3 C4C C2C CAC CONECT C2C 3 C3C C1C CMC CONECT C1C 3 NC C2C C4B CONECT C4B 3 NB C1C C3B CONECT C3B 3 C4B C2B CMB CONECT C2B 3 C3B C1B CAB CONECT C1B 3 NB C2B CHB CONECT CHB 3 C1B CHA HHB CONECT CHA 3 CHB C4A HHA CONECT C4A 3 NA CHA C3A CONECT C3A 3 C4A C2A CMA CONECT C2A 3 C3A C1A CAA CONECT C1A 3 NA C2A C4D CONECT C4D 3 ND C1A C3D CONECT C3D 3 C4D C2D CAD CONECT C2D 3 C3D C1D CMD CONECT C1D 3 ND C2D CHD CONECT CHD 3 C1D CHC HHD CONECT CHC 3 C4C CHD HHC CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CMB 4 C3B HMB1 HMB2 HMB3 CONECT CAB 4 C2B CBB HAB1 HAB2 CONECT CBB 4 CAB HBB1 HBB2 HBB3 CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT HHB 1 CHB CONECT HHA 1 CHA CONECT HHD 1 CHD CONECT HHC 1 CHC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O1A CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD END HET HME 79 HETNAM HME PORPHYCENE CONTAINING FE FORMUL HME C34 H36 Fe1 N4 O4 2+ RESIDUE HMF 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB C1 HG2 HG3 CONECT C1 3 CG C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C6 3 C1 C5 H6 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HC2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 END HET HMF 26 HETSYN HMF D-BETA-HOMOPHENYLALANINE HETNAM HMF 2-AMINO-4-PHENYL-BUTYRIC ACID FORMUL HMF C10 H13 N1 O2 RESIDUE HMG 97 CONECT P2A 4 O5A O4A O3A O6A CONECT O5A 1 P2A CONECT O4A 1 P2A CONECT O3A 2 P2A P1A CONECT O6A 2 P2A CCP CONECT P1A 4 O3A O1A O2A O5B CONECT O1A 1 P1A CONECT O2A 1 P1A CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H5'1 H5'2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B P3B CONECT C2B 4 C3B O2B C1B H2' CONECT O2B 2 C2B H2B CONECT C1B 4 O4B C2B N9A H1B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 1 P3B CONECT O9A 1 P3B CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A1 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A N6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A1 CONECT N6A 3 C6A H61A H62A CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H101 CONECT OAP 2 CAP H10 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P H8 CONECT C7P 4 N8P C6P H7P1 H7P2 CONECT C6P 4 C7P C5P H6P1 H6P2 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P H4 CONECT C3P 4 N4P C2P H3P1 H3P2 CONECT C2P 4 C3P S1P H2P1 H2P2 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O7 C4 C6 CONECT O7 2 C3 HX CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 1 C5 CONECT C6 4 C3 H61 H62 H63 CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2' 1 C2B CONECT H2B 1 O2B CONECT H1B 1 C1B CONECT H2A1 1 C2A CONECT H8A1 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H101 1 CAP CONECT H10 1 OAP CONECT H8 1 N8P CONECT H7P1 1 C7P CONECT H7P2 1 C7P CONECT H6P1 1 C6P CONECT H6P2 1 C6P CONECT H4 1 N4P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H21 1 C2 CONECT H22 1 C2 CONECT HX 1 O7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET HMG 97 HETSYN HMG (S)-HMG-COA HETNAM HMG 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A FORMUL HMG C27 H39 N7 O20 P3 S1 5- RESIDUE HMH 19 CONECT CM2 4 C2A HCM1 HCM2 HCM3 CONECT N1A 2 C2A C6A CONECT C2A 3 CM2 N1A N3A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 3 C4A HN41 HN42 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A HC6 CONECT C7A 4 C5A O1 HC71 HC72 CONECT O1 2 C7A HO1 CONECT HCM1 1 CM2 CONECT HCM2 1 CM2 CONECT HCM3 1 CM2 CONECT HN41 1 N4A CONECT HN42 1 N4A CONECT HC6 1 C6A CONECT HC71 1 C7A CONECT HC72 1 C7A CONECT HO1 1 O1 END HET HMH 19 HETNAM HMH 4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE FORMUL HMH C6 H9 N3 O1 RESIDUE HMI 25 CONECT N 3 OH C1 HN CONECT OH 2 N HOH CONECT C1 3 N O1 CA CONECT O1 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT HOH 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET HMI 25 HETNAM HMI 2-HYDROXYCARBAMOYL-4-METHYL-PENTANOIC ACID FORMUL HMI C7 H13 N1 O4 RESIDUE HMK 34 CONECT C1 4 O1 C5 H11 H12A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C6 CONECT C3 3 C2 C4 C9 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C1 C4 O5 C11 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 C8 O6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C3 C8 H9 CONECT O2 2 C4 C10 CONECT O5 2 C5 HO5 CONECT O6 2 C7 HO6 CONECT C10 3 O2 C11 C12 CONECT C11 3 C5 C10 C15 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 O4 CONECT C15 3 C11 C14 H15 CONECT O3 2 C13 C16 CONECT C16 4 O3 O4 H161 H162 CONECT O4 2 C14 C16 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET HMK 34 HETNAM HMK (6AR,12AR)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C]CHROM HETNAM 2 HMK ENE-3,6A(12AH)-DIOL FORMUL HMK C16 H12 O6 RESIDUE HMM 25 CONECT C31 4 N07 H311 H312 H313 CONECT N07 3 C31 C08 C12 CONECT C08 3 N07 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 N11 C14 CONECT N11 3 N10 C12 C17 CONECT C12 3 N07 N11 O13 CONECT O13 1 C12 CONECT C14 4 N10 C15 H141 H142 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 4 N11 C16 C18 H171 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 HO19 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO19 1 O19 END HET HMM 25 HETNAM HMM 5-HYDROXYMETHYL-2-METHYL-5,8-DIHYDRO-[1,2,4]TRIAZOLO[1, HETNAM 2 HMM 2-A]PYRIDAZINE-1,3-DIONE FORMUL HMM C8 H11 N3 O3 RESIDUE HMN 42 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N2 C6 HC5 CONECT N2 3 C5 C10 HN2 CONECT C10 3 N2 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 HC6 CONECT O6 2 C6 HO6 CONECT C7 4 C6 O7 C8 HC7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 HC8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 HC91 HC92 CONECT O9 2 C9 HO9 CONECT HO1B 1 O1B CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HC6 1 C6 CONECT HO6 1 O6 CONECT HC7 1 C7 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO9 1 O9 END HET HMN 42 HETNAM HMN 2,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDO NONANOIC AC HETNAM 2 HMN ID FORMUL HMN C11 H21 N1 O9 RESIDUE HMO 32 CONECT C1 3 C2 C6 O19 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 O18 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 O10 H9 CONECT O10 2 C5 C9 CONECT C11 3 C8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 2 C14 H17 CONECT O18 1 C7 CONECT O19 2 C1 C20 CONECT C20 4 O19 H201 H202 H203 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 O17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET HMO 32 HETSYN HMO ISOFORMONONETIN HETNAM HMO 4'-HYDROXY-7-METHOXYISOFLAVONE FORMUL HMO C16 H12 O4 RESIDUE HMP 25 CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C1 C3 C1' H2 CONECT C3 3 C2 O3 O4 CONECT O3 1 C3 CONECT O4 2 C3 HO4 CONECT C1' 4 C2 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' C4' H2' CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT C4' 4 C2' H4'1 H4'2 H4'3 CONECT N 3 C1 O5 HN CONECT O5 2 N HO5 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT HN 1 N CONECT HO5 1 O5 END HET HMP 25 HETNAM HMP 1-HYDROXYAMINE-2-ISOBUTYLMALONIC ACID FORMUL HMP C7 H13 N1 O4 RESIDUE HMQ 22 CONECT O5 1 C5 CONECT C5 3 O5 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 4 C3 O6 O2 C1 CONECT O6 2 C2 O7 CONECT O7 2 O6 H7L CONECT O2 2 C2 H2 CONECT C1 3 C6 C2 C7 CONECT C7 4 C1 C8 H71C H72C CONECT C8 3 C7 OD1 OD2 CONECT OD1 1 C8 CONECT OD2 2 C8 HD2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 O2 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT HD2 1 OD2 CONECT H7L 1 O7 END HET HMQ 22 HETNAM HMQ 2-[(6R)-6-(dioxidanyl)-6-oxidanyl-3-oxidanylidene-cyclo HETNAM 2 HMQ hexa-1,4-dien-1-yl]ethanoic acid FORMUL HMQ C8 H8 O6 RESIDUE HMR 29 CONECT N 3 CA H H2 CONECT CA 4 N CB CH2 HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 O CH2 OXT CONECT O 1 C CONECT CH2 4 CA C HC1 HC2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HC1 1 CH2 CONECT HC2 1 CH2 CONECT HXT 1 OXT END HET HMR 29 HETNAM HMR BETA-HOMOARGININE FORMUL HMR C7 H16 N4 O2 RESIDUE HMS 25 CONECT O1 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 H1 CONECT O3 2 P1 H2 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H3 H4 CONECT C2 4 C1 O5 C3 H5 CONECT O5 2 C2 H6 CONECT C3 4 C2 O6 C4 H7 CONECT O6 2 C3 H8 CONECT C4 3 C3 O7 C5 CONECT O7 1 C4 CONECT C5 4 C4 O8 H9 H10 CONECT O8 2 C5 H11 CONECT H1 1 O2 CONECT H2 1 O3 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 O5 CONECT H7 1 C3 CONECT H8 1 O6 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 O8 END HET HMS 25 HETNAM HMS 5-O-phosphono-L-ribulose FORMUL HMS C5 H11 O8 P1 RESIDUE HMT 78 CONECT C18 4 O3 H18 H18A H18B CONECT O3 2 C18 C2 CONECT C2 3 O3 C1 C3 CONECT C1 3 C2 C9 H1 CONECT C9 4 C1 C12 N1 C4 CONECT C12 4 C9 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 N1 H10 H10A CONECT N1 3 C9 C10 C8 CONECT C8 4 N1 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 3 C7 C16 C5 CONECT C16 3 C6 C15 H16 CONECT C15 3 C16 O2 C14 CONECT O2 2 C15 C17 CONECT C17 4 O2 O1 H17 H17A CONECT O1 2 C17 C14 CONECT C14 3 C15 O1 C13 CONECT C13 3 C14 C5 H13 CONECT C5 3 C6 C13 C4 CONECT C4 4 C9 C5 C3 H4 CONECT C3 4 C2 C4 O4 H3 CONECT O4 2 C3 C19 CONECT C19 3 O4 O5 C20 CONECT O5 1 C19 CONECT C20 4 C19 C21 O6 C24 CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C21 O8 O7 CONECT O8 1 C22 CONECT O7 2 C22 C23 CONECT C23 4 O7 H23 H23A H23B CONECT O6 2 C20 HO6 CONECT C24 4 C20 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 C29 O9 CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C27 H29 H29A H29B CONECT O9 2 C27 HO9 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H13 1 C13 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HO6 1 O6 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HO9 1 O9 END HET HMT 78 HETSYN HMT Homoharringtonine, Cephalotaxine, [3(R)]-4-methyl 2-hyd HETSYN 2 HMT roxy-2-(4-hydroxy-4-methylpentyl)butanedioate HETNAM HMT (3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethy HETNAM 2 HMT l)-6-methylheptanoyl]cephalotaxine FORMUL HMT C29 H39 N1 O9 RESIDUE HMU 16 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H2 CONECT C4 3 N3 O4 C5 CONECT O3 2 CM5 H3 CONECT O4 1 C4 CONECT C5 3 C4 CM5 C6 CONECT CM5 4 O3 C5 HM51 HM52 CONECT C6 3 N1 C5 H6 CONECT H1 1 N1 CONECT H2 1 N3 CONECT H3 1 O3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT H6 1 C6 END HET HMU 16 HETSYN HMU 5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE HETNAM HMU 5-HYDROXYMETHYL URACIL FORMUL HMU C5 H6 N2 O3 RESIDUE HMY 49 CONECT O23 1 C7 CONECT C7 3 O23 O8 C2 CONECT O8 2 C7 C9 CONECT C9 4 O8 C25 C10 H9 CONECT C25 4 C9 H25 H25A H25B CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C2 3 C7 C1 C3 CONECT C1 3 C2 O20 C6 CONECT O20 2 C1 HO20 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 O21 C4 CONECT O21 2 C5 C22 CONECT C22 4 O21 H22 H22A H22B CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C18 CONECT C18 4 C3 O31 C17 H18 CONECT O31 2 C18 C17 CONECT C17 4 C18 O31 C16 H17 CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 O29 C14 H15 CONECT O29 2 C15 HO29 CONECT C14 4 C15 O28 C13 H14 CONECT O28 2 C14 HO28 CONECT C13 3 C12 C14 O24 CONECT O24 1 C13 CONECT H9 1 C9 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO20 1 O20 CONECT H6 1 C6 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H4 1 C4 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT HO29 1 O29 CONECT H14 1 C14 CONECT HO28 1 O28 END HET HMY 49 HETSYN HMY Hypothemycin HETNAM HMY (1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-me HETNAM 2 HMY thyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxa HETNAM 3 HMY cyclotetradecine-6,12(1aH)-dione FORMUL HMY C19 H22 O8 RESIDUE HMZ 28 CONECT CAA 4 OAK HAA HAAA HAAB CONECT OAB 1 CAL CONECT OAC 1 CAM CONECT OAD 2 CAL HOAD CONECT OAE 2 CAO HOAE CONECT CAF 3 CAG CAN HAF CONECT CAG 3 CAF CAP HAG CONECT CAH 3 CAN CAO HAH CONECT CAI 4 CAJ CAL HAI HAIA CONECT CAJ 4 CAI CAM HAJ HAJA CONECT OAK 2 CAA CAN CONECT CAL 3 OAB OAD CAI CONECT CAM 3 OAC CAJ CAP CONECT CAN 3 CAF CAH OAK CONECT CAO 3 OAE CAH CAP CONECT CAP 3 CAG CAM CAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET HMZ 28 HETNAM HMZ 4-(2-hydroxy-4-methoxyphenyl)-4-oxobutanoic acid FORMUL HMZ C11 H12 O5 RESIDUE HN0 64 CONECT OP3 2 P HOP3 CONECT C 4 C1 C3 H HA CONECT P 4 OP3 O5' OP1 OP2 CONECT C1 4 C O1 O4 H1 CONECT N1 3 C2 C6 HN1 CONECT O1 2 C1 HO1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C3 HN2 CONECT C3 4 C N2 C7 H3 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT O4 2 C1 C7 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C7 4 C3 O4 C9 H7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C9 4 C7 C10 H9 H9A CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT H 1 C CONECT HA 1 C CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 END HET HN0 64 HETNAM HN0 2'-deoxy-N-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofura HETNAM 2 HN0 n-3-yl]guanosine 5'-(dihydrogen phosphate) FORMUL HN0 C19 H30 N5 O9 P1 RESIDUE HN1 64 CONECT C 4 C1 C3 H HA CONECT P 4 OP1 OP3 O5' OP2 CONECT C1 4 C N1 O11 H31 CONECT N1 3 C1 C2 C6 CONECT C2 3 N1 N2 N3 CONECT N2 2 C2 C3 CONECT C3 4 C N2 C7 H3 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C7 4 C3 C9 O10 H7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C9 4 C7 C10 H9 H9A CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 4 C9 C11 H10 H10A CONECT O10 2 C7 HO10 CONECT C11 4 C10 C12 H11 H11A CONECT O11 2 C1 H16 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT OP1 1 P CONECT C2' 4 C1' C3' H2' H2'A CONECT OP3 2 P HOP3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP2 2 P HOP2 CONECT H 1 C CONECT HA 1 C CONECT H31 1 C1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H16 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HOP3 1 OP3 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP2 1 OP2 END HET HN1 64 HETNAM HN1 (6S,8R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu HETNAM 2 HN1 ranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tetr HETNAM 3 HN1 ahydropyrimido[1,2-a]purin-10(3H)-one FORMUL HN1 C19 H30 N5 O9 P1 RESIDUE HN2 42 CONECT O10 1 C10 CONECT C10 3 O10 C11 C9 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C9 4 C10 C5 H9 H9A CONECT C5 4 C9 C6 N4 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 O8 C8A H8 CONECT O8 2 C8 HO8 CONECT C8A 4 C8 C1 N4 H8A CONECT C1 4 C8A O1 C2 H1 CONECT O1 2 C1 HO1 CONECT N4 3 C5 C8A C3 CONECT C3 4 N4 C2 H3 H3A CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H8A 1 C8A CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET HN2 42 HETSYN HN2 (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(phenyl)ethyl]-1,2,8-tri HETSYN 2 HN2 hydroxy-indolizidine HETNAM HN2 1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydro HETNAM 2 HN2 indolizin-5-yl]ethanone FORMUL HN2 C16 H21 N1 O4 RESIDUE HN3 45 CONECT O10 1 C10 CONECT C10 3 O10 C11 C9 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C17 C13 CONECT C17 4 C14 H17 H17A H17B CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C9 4 C10 C5 H9 H9A CONECT C5 4 C9 C6 N4 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 O8 C8A H8 CONECT O8 2 C8 HO8 CONECT C8A 4 C8 C1 N4 H8A CONECT C1 4 C8A O1 C2 H1 CONECT O1 2 C1 HO1 CONECT N4 3 C5 C8A C3 CONECT C3 4 N4 C2 H3 H3A CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H8A 1 C8A CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET HN3 45 HETSYN HN3 (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(4-methylphenyl)ethyl]-1 HETSYN 2 HN3 ,2,8-trihydroxy-indolizidine HETNAM HN3 1-(4-methylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydrox HETNAM 2 HN3 yoctahydroindolizin-5-yl]ethanone FORMUL HN3 C17 H23 N1 O4 RESIDUE HN4 54 CONECT O10 1 C10 CONECT C10 3 O10 C11 C9 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C17 C15 CONECT C17 4 C14 C18 C19 C20 CONECT C18 4 C17 H18 H18A H18B CONECT C19 4 C17 H19 H19A H19B CONECT C20 4 C17 H20 H20A H20B CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C9 4 C10 C5 H9 H9A CONECT C5 4 C9 N4 C6 H5 CONECT N4 3 C5 C3 C8A CONECT C3 4 N4 C2 H3 H3A CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 C8A H1 CONECT O1 2 C1 HO1 CONECT C8A 4 N4 C1 C8 H8A CONECT C8 4 C8A O8 C7 H8 CONECT O8 2 C8 HO8 CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C5 C7 H6 H6A CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H8A 1 C8A CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 END HET HN4 54 HETSYN HN4 (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethy HETSYN 2 HN4 l]-1,2,8-trihydroxy-indolizidine HETNAM HN4 1-(4-tert-butylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihy HETNAM 2 HN4 droxyoctahydroindolizin-5-yl]ethanone FORMUL HN4 C20 H29 N1 O4 RESIDUE HN5 55 CONECT O8 2 C8 HO8 CONECT C8 4 O8 C8A C7 H8 CONECT C8A 4 C8 N4 C1 H8A CONECT N4 3 C8A C3 C5 CONECT C3 4 N4 C2 H3 H3A CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C8A C2 O1 H1 CONECT O1 2 C1 HO1 CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 N4 C6 C9 H5 CONECT C9 4 C5 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C17 C13 CONECT C17 4 C14 C20 C19 C18 CONECT C20 4 C17 H20 H20A H20B CONECT C19 4 C17 H19 H19A H19B CONECT C18 4 C17 H18 H18A H18B CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT HO8 1 O8 CONECT H8 1 C8 CONECT H8A 1 C8A CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H13 1 C13 CONECT H12 1 C12 END HET HN5 55 HETSYN HN5 (1S,2R,5S,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2, HETSYN 2 HN5 8-trihydroxy-indolizidine HETNAM HN5 (1S,2R,5S,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahy HETNAM 2 HN5 droindolizine-1,2,8-triol FORMUL HN5 C20 H31 N1 O3 RESIDUE HN6 55 CONECT O8 2 C8 HO8 CONECT C8 4 O8 C8A C7 H8 CONECT C8A 4 C8 N4 C1 H8A CONECT N4 3 C8A C3 C5 CONECT C3 4 N4 C2 H3 H3A CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C8A C2 O1 H1 CONECT O1 2 C1 HO1 CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 N4 C6 C9 H5 CONECT C9 4 C5 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C17 C13 CONECT C17 4 C14 C20 C19 C18 CONECT C20 4 C17 H20 H20A H20B CONECT C19 4 C17 H19 H19A H19B CONECT C18 4 C17 H18 H18A H18B CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT HO8 1 O8 CONECT H8 1 C8 CONECT H8A 1 C8A CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H13 1 C13 CONECT H12 1 C12 END HET HN6 55 HETSYN HN6 (1S,2R,5R,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2, HETSYN 2 HN6 8-trihydroxy-indolizidine HETNAM HN6 (1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahy HETNAM 2 HN6 droindolizine-1,2,8-triol FORMUL HN6 C20 H31 N1 O3 RESIDUE HN7 54 CONECT O10 1 C10 CONECT C10 3 O10 C11 C9 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C17 C15 CONECT C17 4 C14 C18 C19 C20 CONECT C18 4 C17 H18 H18A H18B CONECT C19 4 C17 H19 H19A H19B CONECT C20 4 C17 H20 H20A H20B CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C9 4 C10 C5 H9 H9A CONECT C5 4 C9 C6 N4 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 O8 C8A H8 CONECT O8 2 C8 HO8 CONECT N4 3 C5 C3 C8A CONECT C3 4 N4 C2 H3 H3A CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 C8A H1 CONECT O1 2 C1 HO1 CONECT C8A 4 C8 N4 C1 H8A CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H8A 1 C8A END HET HN7 54 HETSYN HN7 (1S,2R,5S,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethy HETSYN 2 HN7 l]-1,2,8-trihydroxy-indolizidine HETNAM HN7 1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihy HETNAM 2 HN7 droxyoctahydroindolizin-5-yl]ethanone FORMUL HN7 C20 H29 N1 O4 RESIDUE HNA 28 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C13 3 C3 C14 O13 CONECT C14 3 C13 C15 C25 CONECT C15 3 C14 C16 C22 CONECT C16 3 C2 C15 O16 CONECT C22 3 C15 C23 O22 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 C25 HC24 CONECT C25 3 C14 C24 HC25 CONECT O16 1 C16 CONECT O13 1 C13 CONECT O1 2 C1 HO1 CONECT O22 2 C22 HO22 CONECT N4 3 C4 O4B O4A CONECT O4B 1 N4 CONECT O4A 1 N4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC23 1 C23 CONECT HC24 1 C24 CONECT HC25 1 C25 CONECT HO1 1 O1 CONECT HO22 1 O22 END HET HNA 28 HETNAM HNA 1,8-DI-HYDROXY-4-NITRO-ANTHRAQUINONE FORMUL HNA C14 H7 N1 O6 RESIDUE HNB 29 CONECT C1 4 C2 O4 O1 H1 CONECT C2 4 C1 C3 H12 H22 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 H15 H25 CONECT C6 4 C5 C7 H16 H26 CONECT C7 4 C6 C8 H17 H27 CONECT C8 4 C7 C9 H18 H28 CONECT C9 4 C8 H19 H29 H39 CONECT O4 2 C1 C4 CONECT O1 2 C1 HO1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H39 1 C9 CONECT H3A 1 C3 END HET HNB 29 HETNAM HNB (2S,5R)-5-pentyltetrahydrofuran-2-ol FORMUL HNB C9 H18 O2 RESIDUE HNC 41 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB HBA CONECT SG 2 CB CAQ CONECT CAA 4 CAH HAA HAAA HAAB CONECT OAC 1 CAF CONECT OAE 2 CAP HOAE CONECT CAF 3 OAC CAK HAF CONECT CAH 4 CAA CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAL HAJ HAJA CONECT CAK 4 CAF CAQ HAK HAKA CONECT CAL 4 CAJ CAP HAL HALA CONECT CAP 4 OAE CAL CAQ HAP CONECT CAQ 4 SG CAK CAP HAQ CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HOXT 1 OXT END HET HNC 41 HETSYN HNC Cysteine covalently modified with 4-hydroxy-2-nonenal HETNAM HNC S-[(1S,2R)-2-hydroxy-1-(2-oxoethyl)heptyl]-L-cysteine FORMUL HNC C12 H23 N1 O4 S1 RESIDUE HND 31 CONECT C1 4 C2 O11 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 O10 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT O10 2 C4 HO10 CONECT O11 2 C1 HO11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO10 1 O10 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H1 1 C1 CONECT HO11 1 O11 CONECT H2A 1 C2 CONECT H1A 1 C1 CONECT H3A 1 C3 END HET HND 31 HETNAM HND (4S)-nonane-1,4-diol FORMUL HND C9 H20 O2 RESIDUE HNE 27 CONECT C1 3 C2 O11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O10 H4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT O10 2 C4 H10 CONECT O11 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H10 1 O10 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H1 1 C1 END HET HNE 27 HETNAM HNE (2E,4R)-4-HYDROXYNON-2-ENAL FORMUL HNE C9 H16 O2 RESIDUE HNF 26 CONECT H15' 1 O1 CONECT O1 2 H15' C1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H25' CONECT C3 3 C2 C4 H4' CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H1' CONECT C7 3 C4 C8 C10 CONECT C8 3 C7 C9 C13 CONECT C9 4 C5 C8 H12' H22' CONECT C10 3 C7 C11 H3' CONECT C11 3 C10 C12 HO3' CONECT C12 3 C11 C13 N1 CONECT C13 3 C8 C12 H3 CONECT N1 3 C12 O2 O3 CONECT O2 1 N1 CONECT O3 1 N1 CONECT H25' 1 C2 CONECT H4' 1 C3 CONECT H1' 1 C6 CONECT H12' 1 C9 CONECT H22' 1 C9 CONECT H3' 1 C10 CONECT HO3' 1 C11 CONECT H3 1 C13 END HET HNF 26 HETSYN HNF 2-hydroxy-7-nitrofluorene HETNAM HNF 7-nitro-9H-fluoren-2-ol FORMUL HNF C13 H9 N1 O3 RESIDUE HNH 25 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 H81 CONECT C7 3 C3 C8 N11 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 H9 H101 CONECT C10 4 C9 N11 H10 H121 CONECT N11 3 C7 C10 C12 CONECT C12 4 N11 H12 H12A H12B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H81 1 O6 CONECT H9 1 C9 CONECT H101 1 C9 CONECT H10 1 C10 CONECT H121 1 C10 END HET HNH 25 HETSYN HNH 6-hydroxy-N-Methyl-myosmine HETNAM HNH 5-(1-methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridin-2-ol FORMUL HNH C10 H12 N2 O1 RESIDUE HNI 75 CONECT NI 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 NI C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 NI C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 NI C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 NI C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET HNI 75 HETNAM HNI PROTOPORPHYRIN IX CONTAINING NI(II) FORMUL HNI C34 H32 N4 Ni1 O4 RESIDUE HNK 27 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 HO6 CONECT C7 4 C3 C8 N11 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C7 C10 C12 CONECT C12 4 N11 H12 H12A H12B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HO6 1 O6 END HET HNK 27 HETSYN HNK 6-hydroxy-D-nicotine HETNAM HNK 5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol FORMUL HNK C10 H14 N2 O1 RESIDUE HNL 27 CONECT N1 2 C4 C6 CONECT C2 3 C3 C5 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 N1 C3 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 H16 CONECT C7 4 C3 C8 N11 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C7 C10 C12 CONECT C12 4 N11 H12 H12A H12B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H16 1 O6 END HET HNL 27 HETSYN HNL 6-hydroxy-L-nicotine HETNAM HNL 5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol FORMUL HNL C10 H14 N2 O1 RESIDUE HNM 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 H14 CONECT C7 3 C3 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 H12 H12A H12B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 O6 END HET HNM 28 HETNAM HNM 1-(6-hydroxypyridin-3-yl)-4-(methylamino)butan-1-one FORMUL HNM C10 H14 N2 O2 RESIDUE HNN 79 CONECT O2B 1 CGB CONECT CGB 3 O2B O1B CBB CONECT O1B 2 CGB H1 CONECT CBB 4 CGB CAB H2 H3 CONECT CAB 4 CBB C2B H4 H5 CONECT C2B 3 CAB C3B C1B CONECT C3B 3 C2B CMB C4B CONECT CMB 4 C3B H6 H7 H8 CONECT C1B 3 C2B C4C NB CONECT C4C 3 C1B C3C NC CONECT C3C 3 C4C CAC C2C CONECT CAC 4 C3C CBD H9 H10 CONECT CBD 4 CAC CGD H11 H12 CONECT CGD 3 CBD O2C O1C CONECT O2C 2 CGD H13 CONECT O1C 1 CGD CONECT C2C 3 C3C CMC C1C CONECT CMC 4 C2C H14 H15 H16 CONECT NC 3 C4C C1C MN CONECT C1C 3 C2C NC CB2 CONECT CB2 3 C1C CB1 H17 CONECT CB1 3 CB2 C4D H18 CONECT C4D 3 CB1 ND C3D CONECT MN 4 NC NA NB ND CONECT NA 3 MN C1A C4A CONECT NB 3 C1B MN C4B CONECT C4B 3 C3B NB CD1 CONECT CD1 3 C4B CD2 H19 CONECT CD2 3 CD1 C1A H20 CONECT C1A 3 NA CD2 C2A CONECT ND 3 C4D MN C1D CONECT C1D 3 ND C2D C4A CONECT C2D 3 C1D C7D C3D CONECT C7D 4 C2D H21 H22 H23 CONECT C3D 3 C4D C2D C5D CONECT C5D 4 C3D C6D H24 H25 CONECT C6D 4 C5D H26 H27 H28 CONECT C4A 3 NA C1D C3A CONECT C3A 3 C4A C7A C2A CONECT C7A 4 C3A H29 H30 H31 CONECT C2A 3 C1A C3A C5A CONECT C5A 4 C2A C6A H32 H33 CONECT C6A 4 C5A H34 H35 H36 CONECT H1 1 O1B CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CMB CONECT H7 1 CMB CONECT H8 1 CMB CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 CBD CONECT H12 1 CBD CONECT H13 1 O2C CONECT H14 1 CMC CONECT H15 1 CMC CONECT H16 1 CMC CONECT H17 1 CB2 CONECT H18 1 CB1 CONECT H19 1 CD1 CONECT H20 1 CD2 CONECT H21 1 C7D CONECT H22 1 C7D CONECT H23 1 C7D CONECT H24 1 C5D CONECT H25 1 C5D CONECT H26 1 C6D CONECT H27 1 C6D CONECT H28 1 C6D CONECT H29 1 C7A CONECT H30 1 C7A CONECT H31 1 C7A CONECT H32 1 C5A CONECT H33 1 C5A CONECT H34 1 C6A CONECT H35 1 C6A CONECT H36 1 C6A END HET HNN 79 HETNAM HNN PORPHYCENE CONTAINING MN FORMUL HNN C34 H36 Mn1 N4 O4 2+ RESIDUE HNP 30 CONECT C1 4 C2 O2 H11 H12 CONECT C2 4 C1 C5 O5 H2 CONECT C3 4 C4 C7 N1 O5 CONECT C4 4 C3 C5 O7 H4 CONECT C5 4 C2 C4 O6 H5 CONECT C6 3 N1 N2 O9 CONECT C7 3 C3 N2 O8 CONECT N1 3 C3 C6 HN1 CONECT N2 3 C6 C7 HN2 CONECT O1 1 P1 CONECT O2 2 C1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT O5 2 C2 C3 CONECT O6 2 C5 HO6 CONECT O7 2 C4 HO7 CONECT O8 1 C7 CONECT O9 1 C6 CONECT P1 4 O1 O2 O3 O4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET HNP 30 HETNAM HNP HYDANTOCIDIN-5'-MONOPHOSPHATE FORMUL HNP C7 H11 N2 O9 P1 RESIDUE HNQ 20 CONECT C1 3 N1 C2 C9 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT C2 3 C1 C3 H2 CONECT N2 2 C5 C6 CONECT O2 1 N1 CONECT C3 3 C2 C4 H3 CONECT O3 2 C4 HO3 CONECT C4 3 C3 O3 C5 CONECT C5 3 N2 C4 C9 CONECT C6 3 N2 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C5 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET HNQ 20 HETSYN HNQ NITROXOLINE HETNAM HNQ 5-nitroquinolin-8-ol FORMUL HNQ C9 H6 N2 O3 RESIDUE HNR 44 CONECT CAW 4 CAX HAW1 HAW2 HAW3 CONECT CAX 4 CAW CAV HAX1 HAX2 CONECT CAV 4 CAX CAU HAV1 HAV2 CONECT CAU 4 CAV NAQ HAU1 HAU2 CONECT NAQ 3 CAU CAR CAP CONECT CAR 3 NAQ NAS CAI CONECT NAS 3 CAR HAS1 HAS2 CONECT CAP 3 NAQ OAO NAG CONECT OAO 1 CAP CONECT NAG 3 CAP CAH HAG CONECT CAH 3 NAG OAA CAI CONECT OAA 1 CAH CONECT CAI 3 CAR CAH NAJ CONECT NAJ 3 CAI CAB SAK CONECT CAB 4 NAJ HAB1 HAB2 HAB3 CONECT SAK 4 NAJ OAT OAC CAL CONECT OAT 1 SAK CONECT OAC 1 SAK CONECT CAL 3 SAK CAM CAD CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAF HAN CONECT CAF 3 CAN CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAL CAE HAD CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 NAS CONECT HAS2 1 NAS CONECT HAG 1 NAG CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAM 1 CAM CONECT HAD 1 CAD CONECT HAN 1 CAN CONECT HAF 1 CAF CONECT HAE 1 CAE END HET HNR 44 HETNAM HNR N-(6-AMINO-1-BUTYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDI HETNAM 2 HNR N-5-YL)-N-METHYL-BENZENESULFONAMIDE FORMUL HNR C15 H20 N4 O4 S1 RESIDUE HNT 27 CONECT C1 4 C2 C8A H11 H12 CONECT C2 4 C1 C22 N41 H2 CONECT O2 1 N1 CONECT C4 4 C4A N41 H41A H42 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 N1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT O22 2 C22 H22 CONECT C22 4 C2 O22 H221 H222 CONECT C8A 3 C1 C8 C4A CONECT N1 3 O2 C6 O3 CONECT O3 1 N1 CONECT C4A 3 C4 C5 C8A CONECT N41 3 C2 C4 H41 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H22 1 O22 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H41 1 N41 END HET HNT 27 HETSYN HNT 3(R)-HYDROXYMETHYL 7-NITRO 1,2,3,4-TETRAHYDROISOQUINOLI HETSYN 2 HNT NE HETNAM HNT [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHAN HETNAM 2 HNT OL FORMUL HNT C10 H12 N2 O3 RESIDUE HNV 43 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H61C H62C CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 H71C H72C CONECT C8 2 C7 C9 CONECT C9 2 C8 C10 CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 O7 C12 CONECT O7 2 C13 C16 CONECT C16 4 O7 H161 H162 H163 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H6 1 O6 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET HNV 43 HETNAM HNV 3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranosi HETNAM 2 HNV de FORMUL HNV C16 H20 O7 RESIDUE HNW 40 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H61C H62C CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT O7 2 C7 HD CONECT C7 4 O7 C8 H71C H72C CONECT C8 2 C7 C9 CONECT C9 2 C8 C10 CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 O1 C12 CONECT O1 2 C13 C1 CONECT C1 4 O5 C2 O1 H1 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H6 1 O6 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT HD 1 O7 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 END HET HNW 40 HETNAM HNW D-MANNOSE ALPHA1O P-HYDROXYPROPYNYL-PHENYL FORMUL HNW C15 H18 O7 RESIDUE HO 1 END HET HO 1 HETNAM HO HOLMIUM ATOM FORMUL HO Ho1 RESIDUE HO2 53 CONECT C18 4 C17 H18 H18A H18B CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 O21 C12 H13 CONECT O21 2 C13 HO21 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C09 H10 CONECT C09 3 C10 C08 H09 CONECT C08 4 C09 C07 H08 H08A CONECT C07 4 C08 C06 H07 H07A CONECT C06 4 C07 C05 H06 H06A CONECT C05 4 C06 C04 H05 H05A CONECT C04 4 C05 C03 H04 H04A CONECT C03 4 C04 C02 H03 H03A CONECT C02 4 C03 C01 H02 H02A CONECT C01 3 C02 O20 O19 CONECT O20 1 C01 CONECT O19 2 C01 HO19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT HO21 1 O21 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H09 1 C09 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT HO19 1 O19 END HET HO2 53 HETNAM HO2 (9E,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid FORMUL HO2 C18 H32 O3 RESIDUE HO3 1 END HET HO3 1 HETNAM HO3 HOLMIUM (III) ATOM FORMUL HO3 Ho1 3+ RESIDUE HO4 35 CONECT C11 2 C10 H1 CONECT C10 2 C11 C7 CONECT C7 3 C10 C8 C5 CONECT C8 3 C7 N9 H2 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H3 H4 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H5 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H6 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H7 CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' H10 CONECT C3' 4 C4' O3' C2' H11 CONECT O3' 2 C3' H12 CONECT C2' 4 C1' C3' O2' H13 CONECT O2' 2 C2' H14 CONECT H1 1 C11 CONECT H2 1 C8 CONECT H3 1 N6 CONECT H4 1 N6 CONECT H5 1 C2 CONECT H6 1 C1' CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 O5' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C2' CONECT H14 1 O2' END HET HO4 35 HETNAM HO4 5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyr HETNAM 2 HO4 imidin-4-amine FORMUL HO4 C13 H14 N4 O4 RESIDUE HO6 24 CONECT C1 3 C2 C6 CL CONECT N1 2 N2 C8 CONECT O1 1 C9 CONECT S1 2 C4 C7 CONECT C2 3 C1 C3 H2 CONECT N2 2 N1 S2 CONECT O2 2 C9 HO2 CONECT S2 2 N2 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 S1 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 S1 S2 C8 CONECT C8 3 N1 C7 C9 CONECT C9 3 O1 O2 C8 CONECT CL 4 C1 HL HLA HLB CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HL 1 CL CONECT HLA 1 CL CONECT HLB 1 CL END HET HO6 24 HETSYN HO6 4-carboxy-5-[(4-chlorophenyl)sulfanyl]-1, 2, 3-thiadiaz HETSYN 2 HO6 ole HETNAM HO6 5-[(4-methylphenyl)sulfanyl]-1,2,3-thiadiazole-4-carbox HETNAM 2 HO6 ylic acid FORMUL HO6 C10 H8 N2 O2 S2 RESIDUE HOA 5 CONECT N 3 O HN1 HN2 CONECT O 2 N HO CONECT HN1 1 N CONECT HN2 1 N CONECT HO 1 O END HET HOA 5 HETNAM HOA HYDROXYAMINE FORMUL HOA H3 N1 O1 RESIDUE HOB 109 CONECT P 4 O5' OP1 OP2 O9 CONECT O1 2 C2 C1' CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 C9 CONECT C9 4 O8 C10 C14 H9 CONECT C1' 4 O1 C2' O4' H1' CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 C12 C16 CONECT C12 4 C11 C13 C15 C19 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C9 C13 H14 H14A CONECT C15 4 C12 H15 H15A H15B CONECT C16 3 C11 C17 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 C23 H18 CONECT C19 4 C12 C18 C20 H19 CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C24 C27 CONECT C23 4 C18 C22 C25 H23 CONECT C24 4 C22 H24 H24A H24B CONECT C25 4 C23 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C22 C26 C28 H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H29 H29A H29B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C30 4 C28 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 4 C33 H35 H35A H35B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT HN5 1 N5 CONECT H9 1 C9 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H10 1 C10 CONECT H20 1 C20 CONECT H30 1 C30 CONECT H10A 1 C10 CONECT H20A 1 C20 CONECT H30A 1 C30 CONECT H1' 1 C1' CONECT H21 1 C21 CONECT H31 1 C31 CONECT H21A 1 C21 CONECT H31A 1 C31 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H2'A 1 C2' CONECT H2 1 C2 CONECT H32 1 C32 CONECT H2A 1 C2 CONECT H32A 1 C32 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H3' 1 C3' CONECT H3 1 C3 CONECT H13 1 C13 CONECT H3A 1 C3 CONECT H13A 1 C13 CONECT H33 1 C33 CONECT H4' 1 C4' CONECT H4 1 C4 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H34 1 C34 CONECT H4A 1 C4 CONECT H14A 1 C14 CONECT H24A 1 C24 CONECT H34A 1 C34 CONECT H24B 1 C24 CONECT H34B 1 C34 CONECT H5'A 1 C5' CONECT H15 1 C15 CONECT H25 1 C25 CONECT H35 1 C35 CONECT H15A 1 C15 CONECT H25A 1 C25 CONECT H35A 1 C35 CONECT H15B 1 C15 CONECT H35B 1 C35 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HO3' 1 O3' CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT O9 1 P END HET HOB 109 HETNAM HOB (3alpha,8alpha,14beta,17alpha)-cholest-5-en-3-yl {3-[(2 HETNAM 2 HOB -deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)oxy] HETNAM 3 HOB propyl}carbamate FORMUL HOB C36 H62 N1 O9 P1 RESIDUE HOC 27 CONECT C8 4 C7 H81 H82 H83 CONECT C7 4 C8 C6 H71 H72 CONECT OH 2 C2 HOH CONECT C1 3 C2 O1A O1B CONECT C2 4 OH C1 C3 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C7 C5 H61 H62 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HOH 1 OH CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1A 1 O1A END HET HOC 27 HETNAM HOC (2S)-2-HYDROXYOCTANOIC ACID FORMUL HOC C8 H16 O3 RESIDUE HOE 57 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O1 CONECT C7 3 C3 N1 N2 CONECT C8 3 C9 C13 N1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 N2 CONECT C14 3 C10 N3 N4 CONECT C15 3 C16 C20 N3 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N5 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 N4 CONECT C21 4 C22 N5 H211 H212 CONECT C22 4 C21 N6 H221 H222 CONECT C23 4 C24 N6 H231 H232 CONECT C24 4 C23 N5 H241 H242 CONECT C25 4 N6 H251 H252 H253 CONECT N1 3 C7 C8 HN1 CONECT N2 2 C7 C13 CONECT N3 3 C14 C15 HN3 CONECT N4 2 C14 C20 CONECT N5 3 C17 C21 C24 CONECT N6 4 C22 C23 C25 HN6 CONECT O1 2 C6 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN6 1 N6 CONECT HO1 1 O1 END HET HOE 57 HETSYN HOE HOECHST 33258 HETNAM HOE 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI HETNAM 2 HOE -BENZIMIDAZOLE FORMUL HOE C25 H25 N6 O1 1+ RESIDUE HOH 3 CONECT O 2 H1 H2 CONECT H1 1 O CONECT H2 1 O END HET HOH 3 HETNAM HOH WATER FORMUL HOH H2 O1 RESIDUE HOL 109 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' O4' O1 H1' CONECT O4' 2 C4' C1' CONECT O1 2 C1' C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 H5 CONECT C6 3 N5 O8 O7 CONECT O8 2 C6 C9 CONECT C9 4 O8 C14 C10 H9 CONECT C14 4 C9 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 C19 C15 CONECT C11 3 C12 C10 C16 CONECT C10 4 C9 C11 H101 H102 CONECT C16 3 C11 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C23 H18 CONECT C19 4 C12 C18 C20 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C27 C24 CONECT C23 4 C18 C22 C25 H23 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C22 C26 C28 H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 H351 H352 H353 CONECT C24 4 C22 H241 H242 H243 CONECT C15 4 C12 H151 H152 H153 CONECT O7 1 C6 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 N5 CONECT H9 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET HOL 109 HETNAM HOL ALPHA-CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-ALPHA HETNAM 2 HOL -D-GLYCERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE FORMUL HOL C36 H62 N1 O9 P1 RESIDUE HOM 28 CONECT CA 3 CA2 CA9 CB CONECT CA2 3 CA OA2 OA3 CONECT CA3 3 CA4 CA8 OA3 CONECT CA4 3 CA3 CA5 HA41 CONECT CA5 3 CA4 CA6 OA4 CONECT CA6 3 CA5 CA7 HA61 CONECT CA7 3 CA6 CA8 HA71 CONECT CA8 3 CA3 CA7 CA9 CONECT CA9 3 CA CA8 CB8 CONECT CB 4 CA CB7 HB1 HB2 CONECT CB7 4 CB OA1 HB71 HB72 CONECT CB8 4 CA9 HB81 HB82 HB83 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA3 CONECT OA4 2 CA5 HO41 CONECT OA1 2 CB7 HO11 CONECT HA41 1 CA4 CONECT HA61 1 CA6 CONECT HA71 1 CA7 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HB81 1 CB8 CONECT HB82 1 CB8 CONECT HB83 1 CB8 CONECT HO41 1 OA4 CONECT HO11 1 OA1 END HET HOM 28 HETNAM HOM 7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN FORMUL HOM C12 H12 O4 RESIDUE HOP 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C7 4 C4 C12 C8 H7 CONECT C12 4 C7 C11 H121 H122 CONECT C11 4 C12 C10 O19 H11 CONECT C10 4 C11 C9 C13 H10 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C7 C9 H81 H82 CONECT C13 3 C10 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O19 2 C11 HO9 CONECT C20 3 C16 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN2 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 HO8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO9 1 O19 CONECT HN2 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HO8 1 O28 END HET HOP 55 HETSYN HOP OXY-COPE-HAPTEN HETNAM HOP (1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANO HETNAM 2 HOP L FORMUL HOP C23 H27 N1 O4 RESIDUE HOQ 37 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 4 C1 C21 C3 H2 CONECT C21 4 C2 O22 C9 C10 CONECT O22 2 C21 HOM CONECT C3 4 C2 S4 N7 H3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C51 C52 C6 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C6 4 C5 C8 N7 H6 CONECT C8 3 C6 O81 O82 CONECT O81 1 C8 CONECT O82 2 C8 HO CONECT N7 3 C3 C6 HN7 CONECT C9 4 C21 H91 H92 H93 CONECT C10 4 C21 H101 H102 H103 CONECT HXT 1 OXT CONECT H2 1 C2 CONECT HOM 1 O22 CONECT H3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H6 1 C6 CONECT HO 1 O82 CONECT HN7 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET HOQ 37 HETNAM HOQ (1R)-2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETH HETNAM 2 HOQ YL-THIAZOLIDINE-4-CARBOXYLIC ACID FORMUL HOQ C11 H19 N1 O5 S1 RESIDUE HOS 100 CONECT C23 4 C22 H23 H23A H23B CONECT C22 4 C23 C2 H22 H22A CONECT C2 4 C22 C24 O1 C3 CONECT C24 4 C2 H24 H24A H24B CONECT O1 2 C2 C1 CONECT C1 3 O1 C13 C12 CONECT C13 3 C1 C9 H13 CONECT C12 3 C1 O5 C11 CONECT O5 2 C12 HO5 CONECT C11 3 C12 CL1 C10 CONECT CL1 1 C11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C13 C10 C8 CONECT C8 4 C9 O4 C7 H8 CONECT O4 2 C8 HO4 CONECT C7 4 C8 N6 C6 H7 CONECT N6 3 C7 C28 HN6 CONECT C28 4 N6 H28 H28A H28B CONECT C6 3 C7 O3 N2 CONECT O3 1 C6 CONECT N2 3 C6 C5 HN2 CONECT C5 4 N2 C25 C4 H5 CONECT C25 3 C5 C27 C26 CONECT C27 4 C25 H27 H27A H27B CONECT C26 3 C25 H26 H26A CONECT C4 3 C5 O2 N1 CONECT O2 1 C4 CONECT N1 3 C4 C3 HN1 CONECT C3 4 C2 N1 C14 H3 CONECT C14 3 C3 O6 N3 CONECT O6 1 C14 CONECT N3 3 C14 C29 C15 CONECT C29 4 N3 C30 H29 H29A CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C15 H31 CONECT C15 4 N3 C31 C16 H15 CONECT C16 3 C15 O7 N4 CONECT O7 1 C16 CONECT N4 3 C16 C17 HN4 CONECT C17 3 N4 C32 C18 CONECT C32 3 C17 C35 C33 CONECT C35 4 C32 H35 H35A H35B CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 H34 H34A H34B CONECT C18 3 C17 O8 N5 CONECT O8 1 C18 CONECT N5 3 C18 C19 HN5 CONECT C19 3 N5 C36 C20 CONECT C36 3 C19 O9 O10 CONECT O9 1 C36 CONECT O10 2 C36 HO10 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O11 O12 CONECT O11 2 C21 HO11 CONECT O12 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H13 1 C13 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT H8 1 C8 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT HN6 1 N6 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H15 1 C15 CONECT HN4 1 N4 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT HN5 1 N5 CONECT HO10 1 O10 CONECT H20 1 C20 CONECT HO11 1 O11 END HET HOS 100 HETNAM HOS Phomopsin A FORMUL HOS C36 H45 Cl1 N6 O12 RESIDUE HOX 25 CONECT O 1 C CONECT C 3 O OXT CA CONECT N 3 CA HN HNA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 NZ CE1 CE2 CONECT NZ 3 CZ HNZ HNZA CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT HN 1 N CONECT HNA 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HNZ 1 NZ CONECT HNZA 1 NZ CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET HOX 25 HETNAM HOX 4-amino-L-phenylalanine FORMUL HOX C9 H12 N2 O2 RESIDUE HOZ 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 4 CA N1 H1 H2 CONECT N1 3 C HN11 HN12 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H1 1 C CONECT H2 1 C CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET HOZ 21 HETNAM HOZ (4S)-4,5-DIAMINOPENTANOIC ACID FORMUL HOZ C5 H12 N2 O2 RESIDUE HP0 55 CONECT C1 4 O1 C2 C10 H1 CONECT O1 2 C1 H31 CONECT C2 4 C1 N C3 H3 CONECT N 3 C2 H H2 CONECT C3 4 C2 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H7 CONECT C6 3 C4 C8 H8 CONECT C7 3 C5 C9 H9 CONECT C8 3 C6 C9 H10 CONECT C9 3 C7 C8 H11 CONECT N2 3 C10 C11 C20 CONECT C10 4 C1 N2 H12 H13 CONECT C11 4 N2 C C13 H14 CONECT C 3 C11 O OXT CONECT O 1 C CONECT C13 4 C11 C14 H15 H16 CONECT C14 4 C13 C15 C19 H17 CONECT C15 4 C14 C16 H18 H19 CONECT C16 4 C15 C17 H20 H21 CONECT C17 4 C16 C18 H22 H23 CONECT C18 4 C17 C19 H24 H25 CONECT C19 4 C14 C18 C20 H26 CONECT C20 4 N2 C19 H27 H28 CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H31 1 O1 CONECT H3 1 C2 CONECT H 1 N CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C19 CONECT H27 1 C20 CONECT H28 1 C20 CONECT HXT 1 OXT CONECT H2 1 N END HET HP0 55 HETNAM HP0 (3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl HETNAM 2 HP0 ]decahydroisoquinoline-3-carboxylic acid FORMUL HP0 C20 H30 N2 O3 RESIDUE HP1 88 CONECT C 3 C2 C32 N8 CONECT C1 3 C6 C10 H1 CONECT C2 3 C N H2 CONECT C3 4 N H31 H32 H33 CONECT C4 3 C5 C32 N CONECT C5 3 C4 O1 N1 CONECT C6 3 C1 C8 N1 CONECT C8 3 C6 N3 H8 CONECT C9 4 N3 H91 H92 H93 CONECT C10 3 C1 C11 N3 CONECT C11 3 C10 O2 N4 CONECT C12 3 C13 C14 N4 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT C15 4 N5 H151 H152 H153 CONECT C16 3 C13 C23 N5 CONECT C18 4 C19 N6 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N7 H201 H202 CONECT C21 4 N7 H211 H212 H213 CONECT C22 4 N7 H221 H222 H223 CONECT C23 3 C16 O3 N11 CONECT C24 3 C25 O4 N8 CONECT C25 3 C24 N9 N10 CONECT C26 3 C27 N10 H26 CONECT C27 3 C26 N9 H27 CONECT C28 4 N9 H281 H282 H283 CONECT C29 4 C30 N11 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O5 N6 CONECT C32 3 C C4 O6 CONECT O1 1 C5 CONECT O2 1 C11 CONECT O3 1 C23 CONECT O4 1 C24 CONECT O5 1 C31 CONECT O6 1 C32 CONECT N 3 C2 C3 C4 CONECT N1 3 C5 C6 HN1 CONECT N3 3 C8 C9 C10 CONECT N4 3 C11 C12 HN4 CONECT N5 3 C14 C15 C16 CONECT N6 3 C18 C31 HN6 CONECT N7 3 C20 C21 C22 CONECT N8 3 C C24 HN8 CONECT N9 3 C25 C27 C28 CONECT N10 2 C25 C26 CONECT N11 3 C23 C29 H11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HN8 1 N8 CONECT H11 1 N11 END HET HP1 88 HETSYN HP1 IMIDAZOLE-HYDROXYPYRROLE-PYRROLE-PYRROLE-BETA ALANINE-D HETSYN 2 HP1 IMETHYLAMINO PROPYLAMIDE HETNAM HP1 IMIDAZOLE-PYRROLE-HYDROXYPYRROLE POLYAMIDE FORMUL HP1 C31 H40 N11 O6 1+ RESIDUE HP2 89 CONECT N1 3 C6 C5 HN1 CONECT C1 3 C6 C10 O6 CONECT C8 3 N3 C6 H8 CONECT N3 3 C8 C9 C10 CONECT C6 3 N1 C1 C8 CONECT C9 4 N3 H91 H92 H93 CONECT C10 3 C1 N3 C11 CONECT C11 3 C10 O2 N4 CONECT O2 1 C11 CONECT N4 3 C11 C12 HN4 CONECT C12 3 N4 C13 C14 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT N5 3 C14 C15 C16 CONECT C15 4 N5 H151 H152 H153 CONECT C16 3 C13 N5 C23 CONECT C23 3 C16 O3 N11 CONECT O3 1 C23 CONECT N7 3 C21 C22 C20 CONECT C21 4 N7 H211 H212 H213 CONECT C22 4 N7 H221 H222 H223 CONECT C20 4 N7 C19 H201 H202 CONECT C18 4 C19 N6 H181 H182 CONECT C19 4 C20 C18 H191 H192 CONECT N6 3 C18 C31 HN6 CONECT C3 4 N H31 H32A H33 CONECT N 3 C3 C2 C4 CONECT C2 3 N C H2 CONECT N8 3 C C24 HN8 CONECT C 3 C2 N8 C32 CONECT C32 3 C C4 H32 CONECT C4 3 N C32 C5 CONECT C5 3 N1 C4 O1 CONECT O1 1 C5 CONECT C28 4 N9 H281 H282 H283 CONECT N9 3 C28 C27 C25 CONECT C27 3 N9 C26 H27 CONECT C26 3 C27 N10 H26 CONECT N10 2 C26 C25 CONECT C25 3 N9 N10 C24 CONECT C24 3 N8 C25 O4 CONECT O4 1 C24 CONECT O5 1 C31 CONECT C31 3 N6 O5 C30 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 N11 H291 H292 CONECT N11 3 C23 C29 H11 CONECT O6 2 C1 HO6 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN4 1 N4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN6 1 N6 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT H32 1 C32 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H11 1 N11 CONECT HO6 1 O6 END HET HP2 89 HETSYN HP2 IMIDAZOLE-PYRROLE-HYDROXYPYRROLE-PYRROLE-BETA ALANINE-D HETSYN 2 HP2 IMETHYLAMINO PROPYLAMIDE HETNAM HP2 HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE FORMUL HP2 C31 H41 N11 O6 RESIDUE HP3 13 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET HP3 13 HETNAM HP3 2,3-PROPANDIOL FORMUL HP3 C3 H8 O2 RESIDUE HP6 23 CONECT C20 4 C21 H201 H202 H203 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET HP6 23 HETNAM HP6 HEPTANE FORMUL HP6 C7 H16 RESIDUE HP7 65 CONECT N1 3 C2 C6 C1C CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5C CONECT PB 4 O1B O2B O3A O3B CONECT O'P 1 C6' CONECT O'Q 2 C6' HO'Q CONECT C1' 4 C2' O3B O5' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT C1C 4 N1 C2C O4C H1C CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' C7' HN2' CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB C1' CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1C C4C CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5C 4 C4C O5C H5C H5CA CONECT O5C 2 PA C5C CONECT C6' 3 O'P O'Q C5' CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8' H8'A H8'B CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO'Q 1 O'Q CONECT H1' 1 C1' CONECT H1C 1 C1C CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4C 1 C4C CONECT H5' 1 C5' CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT HN3 1 N3 END HET HP7 65 HETNAM HP7 (2S,3S,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4- HETNAM 2 HP7 dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy- HETNAM 3 HP7 hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4-dihyd HETNAM 4 HP7 roxy-oxane-2-carboxylic acid FORMUL HP7 C17 H25 N3 O18 P2 RESIDUE HP8 51 CONECT S 4 O5' NHS OS1 OS2 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT O9 1 C21 CONECT C1' 4 N9 C2' O4' H1' CONECT C1S 3 C21 C2S C6S CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C21 3 O9 C1S NHS CONECT C2S 3 C1S O2S C3S CONECT O2S 2 C2S HO2S CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3S 3 C2S O3S C4S CONECT O3S 2 C3S HO3S CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4S 3 C3S C5S H4S CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 S C5' CONECT C5S 3 C4S C6S H5S CONECT C6S 3 C1S C5S H6S CONECT NHS 3 S C21 HNHS CONECT OS1 1 S CONECT OS2 1 S CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2S 1 O2S CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3S 1 O3S CONECT H4' 1 C4' CONECT H4S 1 C4S CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5S 1 C5S CONECT H6S 1 C6S CONECT HNHS 1 NHS END HET HP8 51 HETSYN HP8 5'-O-[N-(2,3-dihydroxybenzoyl)sulfamoyl] adenosine HETNAM HP8 5'-O-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosin HETNAM 2 HP8 e FORMUL HP8 C17 H18 N6 O9 S1 RESIDUE HPA 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H8 1 C8 END HET HPA 14 HETNAM HPA HYPOXANTHINE FORMUL HPA C5 H4 N4 O1 RESIDUE HPB 27 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C1' H41 H42 CONECT C1' 3 C4 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O2 2 C2 HO2 CONECT N3 3 C3 HN31 HN32 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO2 1 O2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET HPB 27 HETNAM HPB 2-HYDROXY-3-AMINO-4-PHENYL BUTANE FORMUL HPB C10 H15 N1 O1 RESIDUE HPC 25 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O CH CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CH 4 C HCH1 HCH2 HCH3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HCH1 1 CH CONECT HCH2 1 CH CONECT HCH3 1 CH END HET HPC 25 HETNAM HPC 3-AMINO-4-PHENYL-BUTAN-2-ONE FORMUL HPC C10 H13 N1 O1 RESIDUE HPD 26 CONECT P 4 O5' O1P O2P O3P CONECT O5' 2 P C5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O4' 2 C4' HO'4 CONECT O3' 2 C3' HO'3 CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT O1' 2 C1' HO'1 CONECT C3' 4 O3' C4' C2' H3' CONECT C4' 4 C5' O4' C3' H4' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO'4 1 O4' CONECT HO'3 1 O3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HO'1 1 O1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET HPD 26 HETSYN HPD OPEN FORM OF 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE HETNAM HPD 1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE FORMUL HPD C5 H13 O7 P1 RESIDUE HPE 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH 1 CH CONECT HXT 1 OXT END HET HPE 26 HETNAM HPE HOMOPHENYLALANINE FORMUL HPE C10 H13 N1 O2 RESIDUE HPF 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N8 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 HO7 CONECT N8 3 C5 C9 HN8 CONECT C9 4 N8 C10 O17 H9 CONECT C10 4 C9 C11 O18 H10 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C11 P13 CONECT P13 4 O12 O14 O15 O16 CONECT O14 2 P13 H14 CONECT O15 2 P13 H15 CONECT O16 1 P13 CONECT O17 2 C9 H17 CONECT O18 2 C10 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 O14 CONECT H15 1 O15 CONECT H17 1 O17 CONECT H18 1 O18 END HET HPF 32 HETNAM HPF 1-[(2-HYDROXYLPHENYL)AMINO]3-GLYCEROLPHOSPHATE FORMUL HPF C9 H14 N1 O7 P1 RESIDUE HPG 13 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT HO1 1 O1 END HET HPG 13 HETNAM HPG HYDROXYPROPYLOXY GROUP FORMUL HPG C3 H8 O2 RESIDUE HPH 25 CONECT C 4 O CA OXT HC CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT HO 1 O CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HC 1 C CONECT HXT 1 OXT END HET HPH 25 HETSYN HPH (2S)-2-amino-3-phenylpropane-1,1-diol HETNAM HPH (2S)-2-amino-3-phenylpropane-1,1-diol FORMUL HPH C9 H13 N1 O2 RESIDUE HPI 59 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 4 C04 C08 H071 H072 CONECT C08 4 C07 N09 C22 H08 CONECT N09 3 C08 C10 H09 CONECT C10 4 N09 C11 C19 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C10 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 H21 CONECT C22 3 C08 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 C26 C29 H25 CONECT C26 3 C25 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 H281 H282 CONECT C29 4 C25 C30 H291 H292 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H31 CONECT O32 1 C30 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H08 1 C08 CONECT H09 1 N09 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 O21 CONECT H24 1 N24 CONECT H25 1 C25 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 O31 END HET HPI 59 HETNAM HPI N-(1-CARBOXY-3-PHENYLPROPYL)PHENYLALANYL-ALPHA-ASPARAGI HETNAM 2 HPI NE FORMUL HPI C23 H27 N3 O6 RESIDUE HPJ 49 CONECT C4 4 C5 C3 H1 H2 CONECT C14 3 C10 C13 C15 CONECT C5 4 C4 N6 H3 H4 CONECT C11 3 C9 N6 N12 CONECT C7 3 C8 N6 H5 CONECT C8 3 C7 C9 H6 CONECT C9 3 C11 C8 C10 CONECT C10 3 C14 C9 H7 CONECT C13 3 C14 N12 H8 CONECT C3 4 C4 O2 H9 H10 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C3 C1 CONECT N6 3 C5 C11 C7 CONECT N12 2 C11 C13 CONECT C15 3 C14 C16 N17 CONECT C16 3 C15 C23 H14 CONECT N17 3 C15 O18 C20 CONECT O18 2 N17 H15 CONECT C20 3 N17 O21 C22 CONECT O21 1 C20 CONECT C22 3 C20 C23 H16 CONECT C23 3 C16 C22 C24 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H17 CONECT C26 3 C25 C27 H18 CONECT C27 3 C26 C28 H19 CONECT C28 3 C27 C29 H20 CONECT C29 3 C24 C28 H21 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C13 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C16 CONECT H15 1 O18 CONECT H16 1 C22 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C27 CONECT H20 1 C28 CONECT H21 1 C29 END HET HPJ 49 HETNAM HPJ 1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyrid HETNAM 2 HPJ in-5-yl]-4-phenylpyridin-2(1H)-one FORMUL HPJ C22 H21 N3 O3 RESIDUE HPK 25 CONECT CB3 3 CB4 CB2 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB1 HB6 CONECT CB1 3 CB6 CB2 CA6 CONECT CB2 3 CB3 CB1 HB2 CONECT CA6 3 CB1 OA4 CA5 CONECT OA4 1 CA6 CONECT CA5 4 CA6 CA4 HA51 HA52 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA3 OA3 CA1 CONECT OA3 1 CA2 CONECT CA1 3 CA2 OA2 OA1 CONECT OA2 1 CA1 CONECT OA1 1 CA1 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB2 1 CB2 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 END HET HPK 25 HETNAM HPK (3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE FORMUL HPK C12 H9 O4 1- RESIDUE HPL 27 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C12 H51 H52 CONECT C6 4 C1 H61 H62 H63 CONECT C12 4 C5 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 O16 H14 CONECT O16 1 C14 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H14 1 C14 END HET HPL 27 HETSYN HPL N-HEPTYLFORMAMIDE HETNAM HPL HEPTYLFORMAMIDE FORMUL HPL C8 H17 N1 O1 RESIDUE HPM 70 CONECT C1 4 C2 N6 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 N6 H5C1 H5C2 CONECT N6 3 C1 C5 C7 CONECT C7 4 N6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 O39 H8 CONECT C9 4 C8 O10 H9C1 H9C2 CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C11 C13 O37 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 N17 CONECT C16 3 C11 C15 H16 CONECT N17 2 C15 C18 CONECT C18 3 N17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 C14 N19 N21 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 C27 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 N24 N26 N28 CONECT N26 2 C25 C27 CONECT C27 3 C22 N26 H27 CONECT N28 3 C25 C29 H28 CONECT C29 3 N28 C30 O36 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT O36 1 C29 CONECT O37 2 C12 C38 CONECT C38 4 O37 H381 H382 H383 CONECT O39 2 C8 H39 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H28 1 N28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H39 1 O39 END HET HPM 70 HETNAM HPM N-{5-[(7-{[(2S)-2-HYDROXY-3-PIPERIDIN-1-YLPROPYL]OXY}-6 HETNAM 2 HPM -METHOXYQUINAZOLIN-4-YL)AMINO]PYRIMIDIN-2-YL}BENZAMIDE FORMUL HPM C28 H31 N7 O4 RESIDUE HPN 24 CONECT N1 3 C1 HN11 HN12 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET HPN 24 HETNAM HPN HEPTANAMIDE FORMUL HPN C7 H15 N1 O1 RESIDUE HPO 27 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 O1 CONECT C7 4 C6 P1 H71 H72 CONECT O1 1 C6 CONECT P1 4 C7 O2 O3 O4 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET HPO 27 HETNAM HPO 2-OXOHEPTYLPHOSPHONIC ACID FORMUL HPO C7 H15 O4 P1 RESIDUE HPP 22 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O1 O2 CONECT O1 1 C9 CONECT O2 2 C9 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO2 1 O2 END HET HPP 22 HETNAM HPP HYDROXYPHENYL PROPIONIC ACID FORMUL HPP C9 H10 O3 RESIDUE HPQ 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O CM CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH1 CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH1 1 CH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET HPQ 28 HETNAM HPQ HOMOPHENYLALANINYLMETHANE FORMUL HPQ C11 H15 N1 O1 RESIDUE HPR 33 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 HO6 CONECT N7 3 C5 C8 HN7 CONECT C8 4 N7 N9 H81 H82 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT H2 1 C2 CONECT HO6 1 O6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET HPR 33 HETNAM HPR 6-HYDROXY-7,8-DIHYDRO PURINE NUCLEOSIDE FORMUL HPR C10 H14 N4 O5 RESIDUE HPS 18 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O12 CONECT C6 3 C1 C5 H6 CONECT O12 2 C5 P13 CONECT P13 4 O12 O14 O15 O16 CONECT O14 2 P13 H14 CONECT O15 2 P13 H15 CONECT O16 1 P13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H14 1 O14 CONECT H15 1 O15 END HET HPS 18 HETSYN HPS PHENYLPHOSPHATE HETNAM HPS PHENYL DIHYDROGEN PHOSPHATE FORMUL HPS C6 H7 O4 P1 RESIDUE HPT 25 CONECT O2 1 C2 CONECT C3 3 C4 C5 C2 CONECT C4 4 C3 H43 H42 H41 CONECT C5 3 C3 N1 C11 CONECT C1 3 N1 N2 O1 CONECT N1 3 C5 C1 H1 CONECT C2 3 O2 C3 N2 CONECT N2 3 C1 C2 H2 CONECT O1 1 C1 CONECT O3 2 C13 H3 CONECT C11 4 C5 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 O3 C12 H132 H131 CONECT H43 1 C4 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 O3 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 END HET HPT 25 HETNAM HPT 6-HYDROXYPROPYLTHYMINE FORMUL HPT C8 H12 N2 O3 RESIDUE HPU 41 CONECT C14 3 C13 C21 H1 CONECT C11 3 C10 C12 H2 CONECT C7 3 C8 C9 N5 CONECT C8 3 C7 C12 H3 CONECT C9 3 C7 C10 H4 CONECT C10 3 C11 C9 H5 CONECT C12 3 C11 C8 C13 CONECT C13 3 C14 C12 N15 CONECT C1 4 S2 H6 H7 H8 CONECT S2 4 C1 O3 O4 N5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N5 3 C7 S2 H9 CONECT N15 3 C13 O16 C18 CONECT O16 2 N15 H10 CONECT C18 3 N15 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 H11 CONECT C21 3 C14 C20 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H12 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C25 C27 H15 CONECT C27 3 C22 C26 H16 CONECT H1 1 C14 CONECT H2 1 C11 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 N5 CONECT H10 1 O16 CONECT H11 1 C20 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C27 END HET HPU 41 HETNAM HPU N-[3-(1-hydroxy-6-oxo-4-phenyl-1,6-dihydropyridin-2-yl) HETNAM 2 HPU phenyl]methanesulfonamide FORMUL HPU C18 H16 N2 O4 S1 RESIDUE HPV 16 CONECT C2 3 C3 O3 C1 CONECT O4P 2 P HO4P CONECT P 4 O4P O2P O3P O1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT O1P 2 P C3 CONECT C3 4 C2 O1P H3 H3A CONECT O3 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT HO4P 1 O4P CONECT HO2P 1 O2P CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO2 1 O2 END HET HPV 16 HETSYN HPV Hydroxypyruvic acid phosphate HETNAM HPV 2-oxo-3-(phosphonooxy)propanoic acid FORMUL HPV C3 H5 O7 P1 RESIDUE HPW 49 CONECT C14 4 S13 H1 H2 H3 CONECT C7 3 C8 C9 N5 CONECT C8 3 C7 C18 H4 CONECT C9 3 C7 C10 H5 CONECT C10 3 C9 N11 C17 CONECT C1 4 S2 H6 H7 H8 CONECT S2 4 C1 O3 O4 N5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N5 3 C7 S2 H9 CONECT N11 3 C10 S13 H10 CONECT S13 4 C14 N11 O15 O16 CONECT O15 1 S13 CONECT O16 1 S13 CONECT C17 3 C10 C18 H11 CONECT C18 3 C8 C17 C19 CONECT C19 3 C18 C20 N21 CONECT C20 3 C19 C27 H12 CONECT N21 3 C19 O22 C24 CONECT O22 2 N21 H13 CONECT C24 3 N21 O25 C26 CONECT O25 1 C24 CONECT C26 3 C24 C27 H14 CONECT C27 3 C20 C26 C28 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H15 CONECT C30 3 C29 C31 H16 CONECT C31 3 C30 C32 H17 CONECT C32 3 C31 C33 H18 CONECT C33 3 C28 C32 H19 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 N5 CONECT H10 1 N11 CONECT H11 1 C17 CONECT H12 1 C20 CONECT H13 1 O22 CONECT H14 1 C26 CONECT H15 1 C29 CONECT H16 1 C30 CONECT H17 1 C31 CONECT H18 1 C32 CONECT H19 1 C33 END HET HPW 49 HETNAM HPW N-[3-(1-Hydroxy-6-oxo-4-phenyl-1,6-dihydro-pyridin-2-yl HETNAM 2 HPW )-5-methanesulfonylamino-phenyl]-methanesulfonamide FORMUL HPW C19 H19 N3 O6 S2 RESIDUE HPX 26 CONECT CB3 3 CB4 CB2 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB1 HB6 CONECT CB1 3 CB6 CB2 CA6 CONECT CB2 3 CB3 CB1 HB2 CONECT CA6 3 CB1 OA4 CA5 CONECT OA4 1 CA6 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 H1 CONECT CA2 3 CA3 OA3 CA1 CONECT OA3 2 CA2 HA3 CONECT CA1 3 CA2 OA2 OA1 CONECT OA2 2 CA1 HA2 CONECT OA1 1 CA1 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB2 1 CB2 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT H1 1 CA3 CONECT HA3 1 OA3 CONECT HA2 1 OA2 END HET HPX 26 HETNAM HPX (2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID FORMUL HPX C12 H10 O4 RESIDUE HPY 14 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 4 N3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET HPY 14 HETNAM HPY 4-HYDROXY-3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE FORMUL HPY C4 H6 N2 O2 RESIDUE HPZ 26 CONECT CB3 3 CB4 CB2 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB1 HB6 CONECT CB1 3 CB6 CB2 CA6 CONECT CB2 3 CB3 CB1 HB2 CONECT CA6 3 CB1 OA4 CA5 CONECT OA4 1 CA6 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA3 OA3 CA1 CONECT OA3 2 CA2 HOA3 CONECT CA1 3 CA2 OA2 OA1 CONECT OA2 1 CA1 CONECT OA1 2 CA1 HOA1 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB2 1 CB2 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HOA3 1 OA3 CONECT HOA1 1 OA1 END HET HPZ 26 HETNAM HPZ (2E,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID FORMUL HPZ C12 H10 O4 RESIDUE HQ 40 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 C4 CONECT C10 3 C5 C9 N1 CONECT C9 3 C8 C10 H9 CONECT C4 3 C5 C3 O4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C11 CONECT N1 3 C10 C2 O1 CONECT O4 2 C4 HO4 CONECT C11 4 C2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT O1 1 N1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET HQ 40 HETNAM HQ 2-HEPTYL-1,4-DIHYDROXY-QUINOLINIUM FORMUL HQ C16 H21 N1 O2 RESIDUE HQ2 35 CONECT NAA 2 CAH CAL CONECT NAB 3 CAK CAN CAQ CONECT NAC 3 CAO CAP HNAC CONECT CAD 3 CAE CAI HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAG CAM CONECT CAG 3 CAF CAH CAJ CONECT CAH 3 NAA CAG CAI CONECT CAI 3 CAD CAH OAR CONECT CAJ 3 CAG CAK HAJ CONECT CAK 3 NAB CAJ CAL CONECT CAL 3 NAA CAK HAL CONECT CAM 3 CAF OAS OAT CONECT CAN 4 NAB CAO HAN HANA CONECT CAO 4 NAC CAN HAO HAOA CONECT CAP 4 NAC CAQ HAP HAPA CONECT CAQ 4 NAB CAP HAQ HAQA CONECT OAR 2 CAI HOAR CONECT OAS 1 CAM CONECT OAT 2 CAM HOAT CONECT HNAC 1 NAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HOAR 1 OAR CONECT HOAT 1 OAT END HET HQ2 35 HETNAM HQ2 8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid FORMUL HQ2 C14 H15 N3 O3 RESIDUE HQ6 34 CONECT O9 1 C9 CONECT C9 3 O9 C10 N2 CONECT C10 4 C9 H101 H102 H103 CONECT N2 3 C9 C5 H2 CONECT C5 4 N2 C6 C4 H5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C6 HA CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HB CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HC CONECT C2 4 C3 C8 N1 HD CONECT C8 4 C2 O8 H81C H82C CONECT O8 2 C8 H8 CONECT N1 3 C2 C7 H1 CONECT C7 4 C6 N1 H71C H72C CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HA 1 O6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT HB 1 O4 CONECT H3 1 C3 CONECT HC 1 O3 CONECT HD 1 C2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H1 1 N1 CONECT H8 1 O8 END HET HQ6 34 HETNAM HQ6 N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)a HETNAM 2 HQ6 zepan-4-yl]acetamide FORMUL HQ6 C9 H18 N2 O5 RESIDUE HQ9 20 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21C H22C CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' O3' C4' CONECT O3' 1 C3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 4 C1' C5' O6' H6' CONECT O6' 2 C6' H6'A CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H1 1 O1 CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 O6' END HET HQ9 20 HETNAM HQ9 2-(6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl)e HETNAM 2 HQ9 thanoic acid FORMUL HQ9 C8 H8 O4 RESIDUE HQA 29 CONECT OXT 2 C HOXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N C03 HA CONECT N 3 CA HN HNA CONECT C03 4 CA C04 H03 H03A CONECT C04 3 C03 C05 C14 CONECT C05 3 C04 N06 H05 CONECT N06 2 C05 C07 CONECT C07 3 N06 C08 C13 CONECT C08 3 C07 O09 C10 CONECT O09 2 C08 HO09 CONECT C10 3 C08 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C07 C12 C14 CONECT C14 3 C04 C13 H14 CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H05 1 C05 CONECT HO09 1 O09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 END HET HQA 29 HETNAM HQA 3-(8-hydroxyquinolin-3-yl)-L-alanine FORMUL HQA C12 H12 N2 O3 RESIDUE HQC 59 CONECT O33 1 C20 CONECT C20 3 O33 C17 H20 CONECT C17 4 C20 C9 N1 H17 CONECT C9 4 C17 C11 H91 H92 CONECT C11 3 C9 O32 O29 CONECT O32 1 C11 CONECT O29 2 C11 H29 CONECT N1 3 C17 C19 HN1 CONECT C19 3 N1 O30 C10 CONECT O30 1 C19 CONECT C10 4 C19 C14 C12 H10 CONECT C14 3 C10 S35 C5 CONECT S35 2 C14 C7 CONECT C7 3 S35 C15 H7 CONECT C15 3 C7 C5 H15 CONECT C5 3 C14 C15 H5 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C6 H131 H132 CONECT C6 4 C13 C16 H61 H62 CONECT C16 4 C6 N3 H161 H162 CONECT N3 3 C16 C8 HN3 CONECT C8 3 N3 O31 C18 CONECT O31 1 C8 CONECT C18 3 C8 N2 C24 CONECT N2 2 C18 C21 CONECT C24 3 C18 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C4 C21 CONECT C4 3 C22 C27 H4 CONECT C21 3 N2 C22 C25 CONECT C25 3 C21 O28 C26 CONECT O28 2 C25 H28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C4 C26 H27 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H29 1 O29 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H5 1 C5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN3 1 N3 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H4 1 C4 CONECT H28 1 O28 CONECT H26 1 C26 CONECT H27 1 C27 END HET HQC 59 HETNAM HQC 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHE HETNAM 2 HQC N-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID FORMUL HQC C24 H25 N3 O6 S1 RESIDUE HQD 22 CONECT N1 3 C2 C9 H1N CONECT C2 3 N1 C3 C CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C10 O13 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C 4 C2 HC1 HC2 HC3 CONECT O3 2 C3 H3 CONECT O13 1 C4 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1N 1 N1 END HET HQD 22 HETNAM HQD 3-HYDROXY-2-METHYLQUINOLIN-4(1H)-ONE FORMUL HQD C10 H9 N1 O2 RESIDUE HQE 14 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O6 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 O6 END HET HQE 14 HETNAM HQE benzene-1,4-diol FORMUL HQE C6 H6 O2 RESIDUE HQI 25 CONECT N1 3 CAK CAM HN1 CONECT N2 2 CAE CAO CONECT CAA 4 CAK HAA HAAA HAAB CONECT OAB 1 CAK CONECT OAC 2 CAL HOAC CONECT CAD 3 CAE CAH HAD CONECT CAE 3 N2 CAD HAE CONECT CAF 3 CAG CAL HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAD CAN HAH CONECT CAK 3 N1 CAA OAB CONECT CAL 3 OAC CAF CAO CONECT CAM 3 N1 CAG CAN CONECT CAN 3 CAH CAM CAO CONECT CAO 3 N2 CAL CAN CONECT HN1 1 N1 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH END HET HQI 25 HETSYN HQI 8-hydroxyquinoline HETNAM HQI N-(8-hydroxyquinolin-5-yl)acetamide FORMUL HQI C11 H10 N2 O2 RESIDUE HQL 55 CONECT C1 3 C2 C22 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C21 CONECT C5 4 C4 O1 C15 H5 CONECT O1 2 C5 C6 CONECT C6 4 O1 C7 C14 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N1 H81 H82 CONECT N1 3 C8 C9 C13 CONECT C9 4 N1 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 N2 N5 CONECT N2 3 C12 N3 HN1 CONECT N3 2 N2 N4 CONECT N4 2 N3 N5 CONECT N5 2 C12 N4 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C6 C13 H141 H142 CONECT C15 3 C5 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C4 C22 H21 CONECT C22 3 C1 C21 H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN1 1 N2 END HET HQL 55 HETSYN HQL HQL-79 HETNAM HQL 4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERI HETNAM 2 HQL DINE FORMUL HQL C22 H27 N5 O1 RESIDUE HQN 15 CONECT C1 3 C2 C6 H1 CONECT O1 2 C3 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 O1 C2 C4 CONECT O3 2 C6 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 O3 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 END HET HQN 15 HETNAM HQN benzene-1,2,4-triol FORMUL HQN C6 H6 O3 RESIDUE HQO 40 CONECT C1 3 O1 C2 C10 CONECT O1 2 C1 HO11 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 N1 C11 CONECT N1 3 C3 O4 C5 CONECT O4 1 N1 CONECT C5 3 N1 C6 C10 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C3 C13 H111 H112 CONECT C12 4 C13 C14 H121 H122 CONECT C13 4 C11 C12 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT HO11 1 O1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET HQO 40 HETSYN HQO 2-HEPTYL-1-OXY-QUINOLIN-4-OL HETNAM HQO 2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE FORMUL HQO C16 H21 N1 O2 RESIDUE HQP 45 CONECT CAL 4 CAM CBB HAL1 HAL2 CONECT CAM 4 CAL CBB HAM1 HAM2 CONECT CBB 4 CAL CAM CAX HBB CONECT CAX 3 CBB CAK NAS CONECT CAK 3 CAX CAV HAK CONECT NAS 3 CAX NAN HAS CONECT NAN 2 NAS CAV CONECT CAV 3 CAK NAN NAR CONECT NAR 3 CAV C6 HAR CONECT C6 3 NAR N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 CAJ C4 CONECT CAJ 3 C5 CAD HAJ CONECT CAD 3 CAJ CAC HAD CONECT CAC 3 CAD CAI HAC CONECT CAI 3 CAC C4 HAI CONECT C4 3 C5 CAI N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 NAQ CONECT NAQ 2 C2 CAU CONECT CAU 3 NAQ CAG CAH CONECT CAG 3 CAU CAE HAG CONECT CAE 3 CAG CAT HAE CONECT CAT 4 CAE CAB CAF HAT CONECT CAB 2 CAT NAA CONECT NAA 1 CAB CONECT CAF 3 CAT CAH HAF CONECT CAH 3 CAU CAF HAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HBB 1 CBB CONECT HAK 1 CAK CONECT HAS 1 NAS CONECT HAR 1 NAR CONECT HAJ 1 CAJ CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAT 1 CAT END HET HQP 45 HETNAM HQP 4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN- HETNAM 2 HQP 2-YL}IMINO)CYCLOHEXA-2,5-DIENE-1-CARBONITRILE FORMUL HQP C21 H17 N7 RESIDUE HQQ 37 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 C7 C8 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C7 4 C5 H71 H72 H73 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O11 2 C11 C14 CONECT C14 3 O11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET HQQ 37 HETNAM HQQ 5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE FORMUL HQQ C17 H14 N2 O4 RESIDUE HQT 19 CONECT S1 1 C1 CONECT C1 3 S1 C9 N1 CONECT C9 3 C1 C8 C4 CONECT C8 3 C9 C7 H1 CONECT C7 3 C8 C6 H2 CONECT C6 3 C7 C5 H3 CONECT C5 3 C6 C4 H4 CONECT C4 3 C9 C5 C3 CONECT C3 3 C4 C2 H5 CONECT C2 3 C3 N1 H6 CONECT N1 3 C1 C2 O1 CONECT O1 2 N1 H7 CONECT H1 1 C8 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C3 CONECT H6 1 C2 CONECT H7 1 O1 END HET HQT 19 HETNAM HQT 2-hydroxyisoquinoline-1(2H)-thione FORMUL HQT C9 H7 N1 O1 S1 RESIDUE HQU 21 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C 3 C2 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT O3 2 C3 HO3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET HQU 21 HETNAM HQU 3-HYDROXYQUINALDIC ACID FORMUL HQU C10 H7 N1 O3 RESIDUE HQY 18 CONECT OAA 2 CAJ HOAA CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD NAH HAE CONECT CAF 3 CAD CAL HAF CONECT CAG 3 CAI CAK HAG CONECT NAH 2 CAE CAM CONECT CAI 3 CAG CAL HAI CONECT CAJ 3 OAA CAK CAM CONECT CAK 3 CAG CAJ HAK CONECT CAL 3 CAF CAI CAM CONECT CAM 3 NAH CAJ CAL CONECT HOAA 1 OAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAK 1 CAK END HET HQY 18 HETSYN HQY 8-hydroxyquinoline HETNAM HQY quinolin-8-ol FORMUL HQY C9 H7 N1 O1 RESIDUE HQZ 22 CONECT OAA 1 SAP CONECT SAP 4 OAA OAB CAL NAM CONECT OAB 1 SAP CONECT CAL 4 SAP HAL1 HAL2 HAL3 CONECT NAM 3 SAP CAK HAM CONECT CAK 4 NAM CAJ B HAK CONECT CAJ 4 CAK HAJ1 HAJ2 HAJ3 CONECT B 4 CAK OAC OAD OXT CONECT OAC 2 B HAC CONECT OAD 2 B HAD CONECT OXT 2 B HXT CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAL3 1 CAL CONECT HAM 1 NAM CONECT HAK 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAC 1 OAC CONECT HAD 1 OAD CONECT HXT 1 OXT END HET HQZ 22 HETNAM HQZ trihydroxy{(1S)-1-[(methylsulfonyl)amino]ethyl}borate(1 HETNAM 2 HQZ -) FORMUL HQZ C3 H11 B1 N1 O5 S1 1- RESIDUE HR1 74 CONECT N1 3 C6 C2 C12 CONECT C4 3 C26 C23 H4 CONECT C5 3 C1 C27 C12 CONECT C6 4 N1 C13 C14 H6 CONECT C7 4 C8 C12 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C10 4 C9 C11 H101 H102 CONECT C13 4 C6 H131 H132 H133 CONECT C15 3 C30 C18 H15 CONECT C17 3 C20 C29 H17 CONECT C20 3 C17 C26 N2 CONECT C21 3 C24 C27 H21 CONECT C22 3 C28 C25 H22 CONECT C24 3 C21 C30 H24 CONECT C26 3 C4 C20 H26 CONECT C28 3 C22 C19 H28 CONECT O1 1 C3 CONECT C3 3 O1 C2 N2 CONECT C2 3 N1 C3 C1 CONECT C14 4 C6 H141 H142 H143 CONECT C1 3 C5 C2 C31 CONECT C31 3 C1 C25 C16 CONECT C25 3 C22 C31 H25 CONECT C16 3 C31 C19 N2 CONECT C19 3 C28 C16 H19 CONECT N2 3 C20 C3 C16 CONECT C23 3 C4 C29 H23 CONECT C29 3 C17 C23 H29 CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT C18 3 C15 C27 H18 CONECT F1 1 C30 CONECT C12 3 N1 C5 C7 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H351 H352 CONECT C36 3 C35 O7 O6 CONECT O7 2 C36 HO7 CONECT O6 1 C36 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H25 1 C25 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H18 1 C18 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HO7 1 O7 END HET HR1 74 HETNAM HR1 (3R,5R)-7-[1-(4-FLUOROPHENYL)-3-ISOPROPYL-4-OXO-5-PHENY HETNAM 2 HR1 L-4,5-DIHYDRO-3H-PYRROLO[2,3-C]QUINOLIN-2-YL]-3,5-DIHYD HETNAM 3 HR1 ROXYHEPTANOIC ACID FORMUL HR1 C33 H33 F1 N2 O5 RESIDUE HR2 73 CONECT N1 3 C10 C3 C1 CONECT C4 3 C5 C6 C1 CONECT C5 3 C4 C9 C3 CONECT C6 4 C4 C2 H61 H62 CONECT C7 3 C15 F1 C18 CONECT C8 3 C15 C9 H8 CONECT C10 4 N1 C12 C11 H10 CONECT C13 3 N15 O14 C1 CONECT C15 3 C7 C8 H15 CONECT C17 3 C28 N15 C32 CONECT C20 4 C21 C19 H201 H202 CONECT C21 4 C20 C22 O33 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C24 4 C23 C25 H241 H242 CONECT C28 3 C17 C29 H28 CONECT F1 1 C7 CONECT C9 3 C5 C8 C14 CONECT C14 3 C9 C18 H14 CONECT C18 3 C7 C14 H18 CONECT C3 3 N1 C5 C19 CONECT C19 4 C20 C3 H191 H192 CONECT O33 2 C21 HO33 CONECT C23 4 C22 C24 O34 H23 CONECT O34 2 C23 HO34 CONECT C25 3 C24 O27 O26 CONECT O27 1 C25 CONECT O26 2 C25 HO26 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT C2 4 C6 C16 H21A H22 CONECT C16 4 C2 N15 H161 H162 CONECT N15 3 C13 C17 C16 CONECT O14 1 C13 CONECT C1 3 N1 C4 C13 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C17 C31 H32 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H28 1 C28 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO34 1 O34 CONECT HO26 1 O26 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 END HET HR2 73 HETNAM HR2 (3R,5R)-7-[3-(4-FLUOROPHENYL)-1-ISOPROPYL-8-OXO-7-PHENY HETNAM 2 HR2 L-1,4,5,6,7,8-HEXAHYDROPYRROLO[2,3-C]AZEPIN-2-YL]-3,5-D HETNAM 3 HR2 IHYDROXYHEPTANOIC ACID FORMUL HR2 C30 H35 F1 N2 O5 RESIDUE HR4 48 CONECT F1 1 C13 CONECT C13 3 F1 C14 C12 CONECT C14 3 C13 C15 H1 CONECT C15 3 C14 C10 H2 CONECT C12 3 C13 C11 H3 CONECT C11 3 C12 C10 H4 CONECT C10 3 C15 C11 C9 CONECT C9 4 C10 S1 H5 H6 CONECT S1 2 C9 C8 CONECT C8 3 S1 N7 N9 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H7 H8 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H9 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 C2' O4' H10 CONECT C2' 4 C1' O2' C3' H11 CONECT O2' 2 C2' H12 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H13 CONECT C3' 4 C2' C4' O3' H14 CONECT O3' 2 C3' P CONECT C5' 4 C4' O5' H15 H16 CONECT O5' 2 C5' P CONECT P 4 O3' O5' S2 O2P CONECT S2 2 P H17 CONECT O2P 1 P CONECT H1 1 C14 CONECT H2 1 C15 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 N6 CONECT H8 1 N6 CONECT H9 1 C2 CONECT H10 1 C1' CONECT H11 1 C2' CONECT H12 1 O2' CONECT H13 1 C4' CONECT H14 1 C3' CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 S2 END HET HR4 48 HETNAM HR4 (2S,4aR,6R,7R,7aS)-6-{6-amino-8-[(4-fluorobenzyl)sulfan HETNAM 2 HR4 yl]-9H-purin-9-yl}-2-sulfanyltetrahydro-4H-furo[3,2-d][ HETNAM 3 HR4 1,3,2]dioxaphosphinin-7-ol 2-oxide FORMUL HR4 C17 H17 F1 N5 O5 P1 S2 RESIDUE HR6 48 CONECT S1P 2 P H1 CONECT P 4 S1P O2P O5' O3' CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H2 H3 CONECT O3' 2 P C3' CONECT C3' 4 O3' C2' C4' H4 CONECT C2' 4 C3' O2' C1' H5 CONECT O2' 2 C2' H6 CONECT C4' 4 C5' C3' O4' H7 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H8 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H9 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H10 H11 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 S2 CONECT S2 2 C8 C9 CONECT C9 4 S2 C10 H12 H13 CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H14 CONECT C14 3 C15 C13 H15 CONECT C11 3 C10 C12 H16 CONECT C12 3 C11 C13 H17 CONECT C13 3 C14 C12 H18 CONECT H1 1 S1P CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C3' CONECT H5 1 C2' CONECT H6 1 O2' CONECT H7 1 C4' CONECT H8 1 C1' CONECT H9 1 C2 CONECT H10 1 N6 CONECT H11 1 N6 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C13 END HET HR6 48 HETNAM HR6 (2S,4aR,6R,7R,7aS)-6-[6-amino-8-(benzylsulfanyl)-9H-pur HETNAM 2 HR6 in-9-yl]-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]diox HETNAM 3 HR6 aphosphinin-7-ol 2-oxide FORMUL HR6 C17 H18 N5 O5 P1 S2 RESIDUE HR7 29 CONECT N 3 CB HN1 HN2 CONECT CB 4 N CG CA HB CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 2 CE CH CONECT CH 3 NZ NH2 NH1 CONECT NH2 3 CH HH21 HH22 CONECT NH1 3 CH HH11 HH12 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 CB C HA HA2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HB 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HA 1 CA CONECT HA2 1 CA CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET HR7 29 HETSYN HR7 BETA-HOMOARGININE HETNAM HR7 (3S)-3-amino-6-[(diaminomethylidene)amino]hexanoic acid FORMUL HR7 C7 H16 N4 O2 RESIDUE HRB 52 CONECT CP5 4 CP4 HP51 HP52 HP53 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 4 CP4 CP2 HP31 HP32 CONECT CP2 4 CP3 CP1 HP21 HP22 CONECT CP1 4 CP2 C5 HP11 HP12 CONECT C5 4 CP1 O1 C4 H5 CONECT O1 2 C5 C2 CONECT C2 4 O1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C5 C3 NE2 H4 CONECT NE2 3 C4 CD2 CE1 CONECT CD2 3 NE2 CG HD2 CONECT CE1 3 NE2 ND1 HE1 CONECT ND1 2 CE1 CG CONECT CG 3 CD2 ND1 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT N 3 CA CA1 HN CONECT CA1 3 N CA2 OA1 CONECT CA2 4 CA1 HA21 HA22 HA23 CONECT OA1 1 CA1 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP53 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO 1 O CONECT HN 1 N CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA23 1 CA2 END HET HRB 52 HETNAM HRB N-ACETYL-1-[(2R,3S,5R)-5-HYDROXY-2-PENTYLTETRAHYDROFURA HETNAM 2 HRB N-3-YL]-L-HISTIDINE FORMUL HRB C17 H27 N3 O5 RESIDUE HRC 34 CONECT O1 1 S CONECT S 4 O1 O2 C9 N CONECT O2 1 S CONECT C9 3 S C14 C10 CONECT C14 3 C9 C13 H1 CONECT C13 3 C14 C12 H2 CONECT C12 3 C13 C11 H3 CONECT C11 3 C12 C10 H4 CONECT C10 3 C9 C11 H5 CONECT N 3 S C1 H6 CONECT C1 3 N C6 C2 CONECT C6 3 C1 C7 C5 CONECT C7 4 C6 H7 H8 H9 CONECT C2 3 C1 C8 C3 CONECT C8 4 C2 H10 H11 H12 CONECT C3 3 C2 C4 H13 CONECT C4 3 C3 O3 C5 CONECT O3 2 C4 H14 CONECT C5 3 C6 C4 H15 CONECT H1 1 C14 CONECT H2 1 C13 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C10 CONECT H6 1 N CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C3 CONECT H14 1 O3 CONECT H15 1 C5 END HET HRC 34 HETNAM HRC N-(4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide FORMUL HRC C14 H15 N1 O3 S1 RESIDUE HRD 30 CONECT N1 2 C4 C3 CONECT N3 3 C4 C6 H121 CONECT C4 3 N1 N3 N2 CONECT C5 4 N2 H5 H5A H9 CONECT C6 3 N3 C7 C3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C1 C9 CONECT C10 3 N4 N5 N6 CONECT C1 3 C8 C2 N6 CONECT C2 3 C1 C3 H2 CONECT C3 3 N1 C6 C2 CONECT N2 3 C4 C5 H10 CONECT C9 3 C8 O1 N4 CONECT O1 1 C9 CONECT N4 3 C10 C9 H13 CONECT N5 3 C10 C11 H111 CONECT C11 4 N5 H11 H11A H12 CONECT N6 2 C10 C1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C5 CONECT H10 1 N2 CONECT H111 1 N5 CONECT H12 1 C11 CONECT H13 1 N4 CONECT H121 1 N3 END HET HRD 30 HETNAM HRD 2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quina HETNAM 2 HRD zolin-8-one FORMUL HRD C11 H12 N6 O1 RESIDUE HRG 29 CONECT N 3 CA HN1A HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG' HB1 HB2 CONECT CG 4 CG' CD HG1 HG2 CONECT CG' 4 CB CG HG'1 HG'2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1A 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT HXT 1 OXT END HET HRG 29 HETNAM HRG L-HOMOARGININE FORMUL HRG C7 H16 N4 O2 RESIDUE HRI 20 CONECT CZ 4 CH1 CH2 CL HCZ CONECT CH1 4 CZ CF1 HCH1 HCH2 CONECT CF1 4 CH1 CI1 CI2 HCF1 CONECT CI1 4 CF1 HI11 HI12 HI13 CONECT CI2 4 CF1 HI21 HI22 HI23 CONECT CH2 3 CZ OF2 OF3 CONECT OF2 1 CH2 CONECT OF3 2 CH2 HOF3 CONECT CL 1 CZ CONECT HCZ 1 CZ CONECT HCH1 1 CH1 CONECT HCH2 1 CH1 CONECT HCF1 1 CF1 CONECT HI11 1 CI1 CONECT HI12 1 CI1 CONECT HI13 1 CI1 CONECT HI21 1 CI2 CONECT HI22 1 CI2 CONECT HI23 1 CI2 CONECT HOF3 1 OF3 END HET HRI 20 HETNAM HRI ALPHA-CHLOROISOCAPROIC ACID FORMUL HRI C6 H11 Cl1 O2 RESIDUE HRM 28 CONECT CAB 4 CAL HAB1 HAB2 HAB3 CONECT CAL 3 CAB NAH CAP CONECT NAH 2 CAL CAC CONECT CAC 3 NAH CAE HAC CONECT CAE 3 CAC CAO HAE CONECT CAO 3 CAE CAP CAN CONECT CAP 3 CAL CAO NAI CONECT NAI 3 CAP CAM HNAI CONECT CAM 3 NAI CAG CAN CONECT CAG 3 CAM CAK HAG CONECT CAN 3 CAO CAM CAF CONECT CAF 3 CAN CAD HAF CONECT CAD 3 CAF CAK HAD CONECT CAK 3 CAG CAD OAJ CONECT OAJ 2 CAK CAA CONECT CAA 4 OAJ HAA1 HAA2 HAA3 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HNAI 1 NAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET HRM 28 HETSYN HRM 7-METHOXY-1-METHYL-9H-PYRIDO[3,4-B]INDOL, HARMINE HETNAM HRM 7-METHOXY-1-METHYL-9H-BETA-CARBOLINE FORMUL HRM C13 H12 N2 O1 RESIDUE HRO 15 CONECT OAA 2 CAH H1 CONECT CAH 3 OAA OAD CAI CONECT OAD 1 CAH CONECT CAI 3 CAH CAJ NAF CONECT CAJ 3 CAI CL CAL CONECT CL 1 CAJ CONECT CAL 3 CAJ OAC NAG CONECT OAC 1 CAL CONECT NAG 3 CAL CAK H3 CONECT CAK 3 NAG OAB NAF CONECT OAB 1 CAK CONECT NAF 3 CAI CAK H2 CONECT H1 1 OAA CONECT H3 1 NAG CONECT H2 1 NAF END HET HRO 15 HETSYN HRO 5-Chloroorotic acid HETNAM HRO 5-chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbo HETNAM 2 HRO xylic acid FORMUL HRO C5 H3 Cl1 N2 O4 RESIDUE HRP 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 OX CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OX 2 CZ3 HOX CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HE3 1 CE3 CONECT HOX 1 OX CONECT HXT 1 OXT END HET HRP 28 HETNAM HRP 5-HYDROXY-L-TRYPTOPHAN FORMUL HRP C11 H12 N2 O3 RESIDUE HRU 37 CONECT C10A 4 C8A H1 H2 H3 CONECT C8A 4 C10A C9A C5A H4 CONECT C9A 4 C8A H5 H6 H7 CONECT C5A 4 C8A RU1 C4A C6A CONECT C3A 4 RU1 C4A C2A H12 CONECT C4A 4 C5A RU1 C3A H16 CONECT C6A 4 C5A RU1 C7A H21 CONECT C7A 4 RU1 C6A C2A H22 CONECT N1B 4 RU1 C2B H9 H8 CONECT C2A 4 RU1 C3A C7A C1A CONECT C1A 4 C2A H13 H14 H15 CONECT N4B 4 RU1 C3B H10 H11 CONECT C3B 4 N4B C2B H17 H18 CONECT C2B 4 N1B C3B H19 H20 CONECT H1 1 C10A CONECT H2 1 C10A CONECT H3 1 C10A CONECT H4 1 C8A CONECT H5 1 C9A CONECT H6 1 C9A CONECT H7 1 C9A CONECT H13 1 C1A CONECT H14 1 C1A CONECT H15 1 C1A CONECT H17 1 C3B CONECT H18 1 C3B CONECT H19 1 C2B CONECT H20 1 C2B CONECT H10 1 N4B CONECT H11 1 N4B CONECT H9 1 N1B CONECT H8 1 N1B CONECT H12 1 C3A CONECT H16 1 C4A CONECT H22 1 C7A CONECT H21 1 C6A END HET HRU 37 HETNAM HRU (ethane-1,2-diamine-kappa~2~N,N')[(1,2,3,4,5,6-eta)-1-m HETNAM 2 HRU ethyl-4-(propan-2-yl)cyclohexane-1,2,3,4,5,6-hexayl]rut HETNAM 3 HRU henium FORMUL HRU C12 H22 N2 Ru1 RESIDUE HS1 38 CONECT N1 3 C11 C8 S1 CONECT C2 3 C4 C1 H2 CONECT N2 2 C9 O5 CONECT C4 3 C2 O3 C7 CONECT C5 3 C3 C7 H5 CONECT C6 4 C8 O6 C12 H6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 C4 C10 CONECT O4 2 C12 HO4 CONECT O7 1 C9 CONECT C9 3 N2 O7 C11 CONECT O5 1 N2 CONECT C11 4 N1 C9 H11 H11A CONECT C8 4 N1 C6 H8 H8A CONECT O6 2 C6 HO6 CONECT C12 4 C6 O4 H12 H12A CONECT S1 4 N1 O1 O2 C3 CONECT C3 3 C5 S1 C1 CONECT C7 3 C4 C5 H7 CONECT C10 4 O3 H10 H10A H10B CONECT C1 3 C2 C3 H1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO6 1 O6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H1 1 C1 END HET HS1 38 HETSYN HS1 (S)-N-(2,3-dihydroxypropyl)-4-methoxy-N-(2-nitroso-2-ox HETSYN 2 HS1 oethyl)benzenesulfonamide HETNAM HS1 2-[[(2S)-2,3-dihydroxypropyl]-(4-methoxyphenyl)sulfonyl HETNAM 2 HS1 -amino]-N-oxo-ethanamide FORMUL HS1 C12 H16 N2 O7 S1 RESIDUE HS2 47 CONECT O35 2 C27 HO35 CONECT C27 3 O35 O34 C19 CONECT O34 1 C27 CONECT C19 3 C27 C24 O13 CONECT C24 3 C19 C17 H24 CONECT C17 4 C24 O25 C12 H17 CONECT O25 2 C17 HO25 CONECT C12 4 C17 O18 C13 H12 CONECT O18 2 C12 HO18 CONECT C13 4 C12 O13 O3 H13 CONECT O13 2 C19 C13 CONECT O3 2 C13 C1 CONECT C1 4 O3 C4 C2 H1 CONECT C4 4 C1 O9 C3 H4 CONECT O9 2 C4 HO9 CONECT C3 4 C4 N14 C10 H3 CONECT N14 3 C3 C7 HN14 CONECT C7 3 N14 C8 O7 CONECT C8 4 C7 H8 H8A H8B CONECT O7 1 C7 CONECT C10 4 C3 O15 O5 H10 CONECT O15 2 C10 HO15 CONECT O5 2 C10 C2 CONECT C2 4 C1 O5 C6 H2 CONECT C6 4 C2 O11 H6 H6A CONECT O11 2 C6 HO11 CONECT HO35 1 O35 CONECT H24 1 C24 CONECT H17 1 C17 CONECT HO25 1 O25 CONECT H12 1 C12 CONECT HO18 1 O18 CONECT H13 1 C13 CONECT H1 1 C1 CONECT H4 1 C4 CONECT HO9 1 O9 CONECT H3 1 C3 CONECT HN14 1 N14 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT HO15 1 O15 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO11 1 O11 END HET HS2 47 HETNAM HS2 2-(acetylamino)-2-deoxy-4-O-(4-deoxy-alpha-L-threo-hex- HETNAM 2 HS2 4-enopyranuronosyl)-alpha-D-glucopyranose FORMUL HS2 C14 H21 N1 O11 RESIDUE HS3 31 CONECT O3 1 C8 CONECT C8 3 O3 N1 C9 CONECT N1 2 C8 O6 CONECT O6 1 N1 CONECT C9 4 C8 C7 N2 H9 CONECT C7 4 C9 O4 H7 H7A CONECT O4 2 C7 HO4 CONECT N2 3 C9 S1 HN2 CONECT S1 4 N2 O1 O2 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C3 3 S1 C6 C1 CONECT C6 3 C3 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C2 O5 CONECT C2 3 C4 C1 H2 CONECT C1 3 C3 C2 H1 CONECT O5 2 C4 C10 CONECT C10 4 O5 H10 H10A H10B CONECT H9 1 C9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO4 1 O4 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET HS3 31 HETSYN HS3 (R)-N-(3-hydroxy-1-nitroso-1-oxopropan-2-yl)-4-methoxyb HETSYN 2 HS3 enzenesulfonamide HETNAM HS3 (2R)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-N-oxo HETNAM 2 HS3 -propanamide FORMUL HS3 C10 H12 N2 O6 S1 RESIDUE HS4 33 CONECT O4 1 S1 CONECT S1 4 O4 O3 N1 C13 CONECT O3 1 S1 CONECT N1 3 S1 C12 HN1 CONECT C12 4 N1 C14 H12 H12A CONECT C14 3 C12 O1 N2 CONECT O1 1 C14 CONECT N2 2 C14 O2 CONECT O2 1 N2 CONECT C13 3 S1 C10 C11 CONECT C10 3 C13 C5 H10 CONECT C5 3 C10 C2 H5 CONECT C11 3 C13 C8 H11 CONECT C8 3 C11 C2 H8 CONECT C2 3 C5 C8 C1 CONECT C1 3 C2 C4 C3 CONECT C4 3 C1 C7 H4 CONECT C7 3 C4 C9 H7 CONECT C9 3 C7 C6 H9 CONECT C6 3 C9 C3 H6 CONECT C3 3 C1 C6 H3 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H3 1 C3 END HET HS4 33 HETSYN HS4 N-(2-nitroso-2-oxoethyl)biphenyl-4-sulfonamide HETNAM HS4 N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide FORMUL HS4 C14 H12 N2 O4 S1 RESIDUE HS5 30 CONECT O5 1 S1 CONECT S1 4 O5 O4 N2 C3 CONECT O4 1 S1 CONECT N2 3 S1 C10 C8 CONECT C10 4 N2 C9 H10 H10A CONECT C9 3 C10 O3 N1 CONECT O3 1 C9 CONECT N1 2 C9 O2 CONECT O2 1 N1 CONECT C8 4 N2 C6 H8 H8A CONECT C6 4 C8 O1 H6 H6A CONECT O1 2 C6 HO1 CONECT C3 3 S1 C5 C1 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C4 H7 CONECT C4 3 C7 F1 C2 CONECT F1 1 C4 CONECT C2 3 C4 C1 H2 CONECT C1 3 C3 C2 H1 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 END HET HS5 30 HETSYN HS5 4-fluoro-N-(2-hydroxyethyl)-N-(2-nitroso-2-oxoethyl)ben HETSYN 2 HS5 zenesulfonamide HETNAM HS5 2-[(4-fluorophenyl)sulfonyl-(2-hydroxyethyl)amino]-N-ox HETNAM 2 HS5 o-ethanamide FORMUL HS5 C10 H11 F1 N2 O5 S1 RESIDUE HS6 23 CONECT O4 1 S1 CONECT S1 4 O4 O3 N1 C3 CONECT O3 1 S1 CONECT N1 3 S1 C6 HN1 CONECT C6 4 N1 C8 H6 H6A CONECT C8 3 C6 O2 N2 CONECT O2 1 C8 CONECT N2 2 C8 O1 CONECT O1 1 N2 CONECT C3 3 S1 C1 C5 CONECT C1 3 C3 C2 H1 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C4 H7 CONECT C4 3 C7 F1 C2 CONECT F1 1 C4 CONECT C2 3 C1 C4 H2 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H2 1 C2 END HET HS6 23 HETSYN HS6 4-fluoro-N-(2-nitroso-2-oxoethyl)benzenesulfonamide HETNAM HS6 2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide FORMUL HS6 C8 H7 F1 N2 O4 S1 RESIDUE HS7 23 CONECT O3 1 C7 CONECT C7 3 O3 N2 C8 CONECT N2 2 C7 O4 CONECT O4 1 N2 CONECT C8 4 C7 N1 H8 H8A CONECT N1 3 C8 S1 HN1 CONECT S1 4 N1 O1 O2 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C3 3 S1 C1 C6 CONECT C1 3 C3 C2 H1 CONECT C6 3 C3 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C2 H4 CONECT C2 3 C1 C4 H2 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 END HET HS7 23 HETSYN HS7 N-(2-nitroso-2-oxoethyl)benzenesulfonamide HETNAM HS7 N-oxo-2-(phenylsulfonylamino)ethanamide FORMUL HS7 C8 H8 N2 O4 S1 RESIDUE HS8 25 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CE1 CD2 S CONECT CD2 3 CG NE2 HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT O3 1 S CONECT S 4 NE2 O3 O1 O2 CONECT O1 1 S CONECT O2 2 S HO2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HO2 1 O2 CONECT HXT 1 OXT CONECT HD1 1 ND1 CONECT HE1 1 CE1 END HET HS8 25 HETNAM HS8 3-(1-sulfo-1H-imidazol-3-ium-4-yl)-L-alanine FORMUL HS8 C6 H10 N3 O5 S1 1+ RESIDUE HS9 24 CONECT N 3 CA CM H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT C 3 CA O NXT CONECT O 1 C CONECT NXT 3 C HXT1 HXT2 CONECT CM 4 N HM1C HM2C HM3C CONECT HA 1 CA CONECT HM1C 1 CM CONECT HM2C 1 CM CONECT HM3C 1 CM CONECT H 1 N CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT1 1 NXT CONECT HXT2 1 NXT CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 END HET HS9 24 HETSYN HS9 N-METHYL-L-HISTIDINAMIDE HETNAM HS9 N-ALPHA-METHYL-L-HISTIDINAMIDE FORMUL HS9 C7 H12 N4 O1 RESIDUE HSA 26 CONECT CB 4 CG CA HB1 HB2 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT C 4 OP4 CA H41 H42 CONECT OP4 2 C P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HO2 CONECT OP3 2 P HO3 CONECT N 3 CA HN1 HN2 CONECT CA 4 CB C N HA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT H41 1 C CONECT H42 1 C CONECT HO2 1 OP2 CONECT HO3 1 OP3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA END HET HSA 26 HETNAM HSA PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROP HETNAM 2 HSA YL]ESTER FORMUL HSA C6 H12 N3 O4 P1 RESIDUE HSC 110 CONECT C1 3 O1 C2 S1P CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5B CONECT C1B 4 C2B O4B N9A H1B CONECT S1P 2 C1 C2P CONECT C2A 3 N1A N3A H2AA CONECT O2A 1 P1A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 1 P2A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 P1A C5B CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 1 P3B CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8AA CONECT O8A 1 P3B CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1B C4A C8A CONECT O9A 1 P3B CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H1B 1 C1B CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4B 1 C4B CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8AA 1 C8A CONECT HN8P 1 N8P CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET HSC 110 HETNAM HSC (S)-3-HYDROXYDECANOYL-COA FORMUL HSC C31 H50 N7 O18 P3 S1 4- RESIDUE HSD 25 CONECT N1 3 C1 H1 H2 CONECT C1 4 N1 C2 C7 H3 CONECT C2 3 C1 C3 H4 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 O1 H5 H6 CONECT O1 2 C4 H7 CONECT C5 4 C3 O2 C6 H8 CONECT O2 2 C5 H9 CONECT C6 4 C5 O3 C7 H10 CONECT O3 2 C6 H11 CONECT C7 4 C1 C6 O4 H12 CONECT O4 2 C7 H13 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 O1 CONECT H8 1 C5 CONECT H9 1 O2 CONECT H10 1 C6 CONECT H11 1 O3 CONECT H12 1 C7 CONECT H13 1 O4 END HET HSD 25 HETNAM HSD (1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1 HETNAM 2 HSD ,2,3-triol FORMUL HSD C7 H13 N1 O4 RESIDUE HSE 17 CONECT NA 3 C1 HN1 HN2 CONECT C1 4 NA C2 C3 H1 CONECT C2 3 C1 O1 O2 CONECT C3 4 C1 C4 H31 H32 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 HO3 CONECT HN1 1 NA CONECT HN2 1 NA CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO3 1 O3 END HET HSE 17 HETNAM HSE L-HOMOSERINE FORMUL HSE C4 H9 N1 O3 RESIDUE HSF 53 CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT S1 4 C1 O1S O2S F CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT F 1 S1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET HSF 53 HETNAM HSF 1-HEXADECYLSULFONYL FLUORIDE FORMUL HSF C16 H33 F1 O2 S1 RESIDUE HSG 48 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C5 H8 H9 CONECT C5 4 C4 C6 H10 H11 CONECT C6 4 C5 C7 H12 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 4 C7 O1 H16 H17 CONECT O1 2 C8 C9 CONECT C9 4 O1 O2 C14 H18 CONECT O2 2 C9 C10 CONECT C10 4 O2 C11 C12 H19 CONECT C11 4 C10 O3 H20 H21 CONECT O3 2 C11 H22 CONECT C12 4 C10 O4 C13 H23 CONECT O4 2 C12 H24 CONECT C13 4 C12 O5 C14 H25 CONECT O5 2 C13 H26 CONECT C14 4 C9 C13 O6 H27 CONECT O6 2 C14 H28 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 O3 CONECT H23 1 C12 CONECT H24 1 O4 CONECT H25 1 C13 CONECT H26 1 O5 CONECT H27 1 C14 CONECT H28 1 O6 END HET HSG 48 HETNAM HSG octyl alpha-L-altropyranoside FORMUL HSG C14 H28 O6 RESIDUE HSH 48 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C5 H8 H9 CONECT C5 4 C4 C6 H10 H11 CONECT C6 4 C5 C7 H12 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 4 C7 O1 H16 H17 CONECT O1 2 C8 C9 CONECT C9 4 O1 O2 C14 H18 CONECT O2 2 C9 C10 CONECT C10 4 O2 C11 C12 H19 CONECT C11 4 C10 O3 H20 H21 CONECT O3 2 C11 H22 CONECT C12 4 C10 O4 C13 H23 CONECT O4 2 C12 H24 CONECT C13 4 C12 O5 C14 H25 CONECT O5 2 C13 H26 CONECT C14 4 C9 C13 O6 H27 CONECT O6 2 C14 H28 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 O3 CONECT H23 1 C12 CONECT H24 1 O4 CONECT H25 1 C13 CONECT H26 1 O5 CONECT H27 1 C14 CONECT H28 1 O6 END HET HSH 48 HETNAM HSH octyl beta-D-galactopyranoside FORMUL HSH C14 H28 O6 RESIDUE HSI 53 CONECT C60 4 C56 H601 H602 H603 CONECT C56 4 C60 C52 H561 H562 CONECT C52 4 C56 C48 H521 H522 CONECT C48 4 C52 C44 H481 H482 CONECT C44 4 C48 C40 H441 H442 CONECT C40 4 C44 C9 H401 H402 CONECT C9 4 C40 C5 C11 H9 CONECT C5 4 C9 C3 H51 H52 CONECT C3 3 C5 O1 O4 CONECT O1 2 C3 HO1 CONECT O4 1 C3 CONECT C11 3 C9 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 C14 C21 CONECT C14 3 C13 C16 H14 CONECT C16 3 C14 C18 H16 CONECT C18 3 C16 C25 C19 CONECT C25 2 C18 C26 CONECT C26 2 C25 C27 CONECT C27 3 C26 C28 C35 CONECT C28 3 C27 C30 H28 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 CL1 C33 CONECT CL1 1 C32 CONECT C33 3 C32 C35 H33 CONECT C35 3 C27 C33 H35 CONECT C19 3 C18 C21 H19 CONECT C21 3 C13 C19 H21 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H9 1 C9 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H19 1 C19 CONECT H21 1 C21 END HET HSI 53 HETSYN HSI (4-(4-(2-(4-CHLOROPHENYL)ETHYNYL)PHENYL))-3-HEXYL-4-OXO HETSYN 2 HSI BUTANOIC ACID HETNAM HSI (3R)-3-{4-[(4-CHLOROPHENYL)ETHYNYL]BENZOYL}NONANOIC ACI HETNAM 2 HSI D FORMUL HSI C24 H25 Cl1 O3 RESIDUE HSJ 48 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C5 H8 H9 CONECT C5 4 C4 C6 H10 H11 CONECT C6 4 C5 C7 H12 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 4 C7 O1 H16 H17 CONECT O1 2 C8 C9 CONECT C9 4 O1 O2 C14 H18 CONECT O2 2 C9 C10 CONECT C10 4 O2 C11 C12 H19 CONECT C11 4 C10 O3 H20 H21 CONECT O3 2 C11 H22 CONECT C12 4 C10 O4 C13 H23 CONECT O4 2 C12 H24 CONECT C13 4 C12 O5 C14 H25 CONECT O5 2 C13 H26 CONECT C14 4 C9 C13 O6 H27 CONECT O6 2 C14 H28 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 O3 CONECT H23 1 C12 CONECT H24 1 O4 CONECT H25 1 C13 CONECT H26 1 O5 CONECT H27 1 C14 CONECT H28 1 O6 END HET HSJ 48 HETNAM HSJ octyl beta-L-talopyranoside FORMUL HSJ C14 H28 O6 RESIDUE HSK 21 CONECT C 3 O CA OXT CONECT O 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 H8 CONECT NE2 2 CD2 CE1 CONECT CE1 3 NE2 ND1 H10 CONECT ND1 3 CG CE1 OM CONECT OM 2 ND1 H11 CONECT OXT 1 C CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CD2 CONECT H10 1 CE1 CONECT H11 1 OM END HET HSK 21 HETNAM HSK 3-hydroxy-L-histidine FORMUL HSK C6 H9 N3 O3 RESIDUE HSL 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OD CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB OD HG2 HG3 CONECT OD 2 C CG CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG END HET HSL 14 HETNAM HSL HOMOSERINE LACTONE FORMUL HSL C4 H7 N1 O2 RESIDUE HSM 17 CONECT N 3 CA H1 H2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT H1 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 END HET HSM 17 HETNAM HSM HISTAMINE FORMUL HSM C5 H9 N3 RESIDUE HSO 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT C 3 CA O H CONECT O 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT H 1 C END HET HSO 20 HETNAM HSO HISTIDINOL FORMUL HSO C6 H10 N3 O1 1+ RESIDUE HSP 32 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT O3 1 S1 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 S1 CONECT C3 3 C2 C4 O4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C3 HO4 CONECT S1 3 O3 C2 C7 CONECT C7 4 S1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 P1 H101 H102 CONECT P1 4 O1 O2 C10 O5 CONECT O5 1 P1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 END HET HSP 32 HETNAM HSP 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID FORMUL HSP C10 H15 O5 P1 S1 RESIDUE HSQ 30 CONECT C1 4 C2 O5 O61 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H8 H8A H8B CONECT N2 3 C2 C7 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT O61 2 C1 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H15 1 O61 END HET HSQ 30 HETNAM HSQ 2-(acetylamino)-2-deoxy-alpha-L-idopyranose FORMUL HSQ C8 H15 N1 O6 RESIDUE HSR 30 CONECT C1 4 C2 O5 H11 O61 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H16 H26 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H18 H28 H38 CONECT N2 3 C2 C7 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H11 1 C1 CONECT O61 2 C1 H15 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H38 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H15 1 O61 END HET HSR 30 HETNAM HSR 2-(acetylamino)-2-deoxy-beta-D-glucopyranose FORMUL HSR C8 H15 N1 O6 RESIDUE HSS 54 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT N11 3 CE1 CG HN11 CONECT CE1 3 N11 N12 HE1 CONECT N12 2 CE1 CD2 CONECT CD2 3 N12 CG HD2 CONECT CG 3 N11 CD2 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O N1S CONECT O 1 C CONECT N1S 3 C S HN1S CONECT S 4 N1S O2S O3S O5' CONECT O2S 1 S CONECT O3S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN61 HN62 CONECT H8 1 C8 CONECT HN11 1 N11 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN1S 1 N1S CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET HSS 54 HETSYN HSS 5'-O-[N-(L-HISTIDYL)SULFAMOYL]ADENOSINE HETNAM HSS 5'-O-[(L-HISTIDYLAMINO)SULFONYL]ADENOSINE FORMUL HSS C16 H21 N9 O7 S1 RESIDUE HST 45 CONECT N1 3 N2 CB1 HN1 CONECT N2 2 N1 N3 CONECT N3 2 N2 CB2 CONECT CB1 3 N1 CB2 S CONECT CB2 3 N3 CB1 CB3 CONECT CB3 3 CB2 O1 O2 CONECT O1 1 CB3 CONECT O2 2 CB3 HO2 CONECT S 2 CB1 C6 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 S C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET HST 45 HETNAM HST 4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE FORMUL HST C14 H25 N3 O2 S1 RESIDUE HSU 20 CONECT O5' 2 C5' H8 CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' O5 H1' CONECT HO3' 1 O3' CONECT HO2' 1 O2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT O5 2 C1' H10 CONECT H8 1 O5' CONECT H1' 1 C1' CONECT H10 1 O5 END HET HSU 20 HETNAM HSU beta-D-ribofuranose FORMUL HSU C5 H10 O5 RESIDUE HSW 10 CONECT O3 2 N2 HO3 CONECT N2 3 O3 S1 HN2 CONECT S1 4 N2 O2 O1 N1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT HO3 1 O3 CONECT HN2 1 N2 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET HSW 10 HETNAM HSW N-hydroxysulfamide FORMUL HSW H4 N2 O3 S1 RESIDUE HSX 25 CONECT C1' 4 O1' C2' O1 H1' CONECT O1' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O1' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P' CONECT P' 4 O5' O1X O2X O3X CONECT O1X 1 P' CONECT O2X 2 P' HO2X CONECT O3X 2 P' HO3X CONECT O1 2 C1' HO1 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO2X 1 O2X CONECT HO3X 1 O3X CONECT HO1 1 O1 END HET HSX 25 HETNAM HSX 5-O-phosphono-alpha-D-ribofuranose FORMUL HSX C5 H11 O8 P1 RESIDUE HSY 20 CONECT C5 4 C4 O5 O51 H5 CONECT C4 4 C5 C3 O4 H4 CONECT C3 4 C4 C2 O3 H3 CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 C2 O5 H1 H1A CONECT O4 2 C4 HO4 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT O5 2 C5 C1 CONECT O51 2 C5 H10 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H10 1 O51 END HET HSY 20 HETNAM HSY alpha-L-xylopyranose FORMUL HSY C5 H10 O5 RESIDUE HSZ 20 CONECT C1 4 C2 O5 H1 H1A CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H4 O4 CONECT C5 4 C4 O5 O51 H5 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT H4 1 C4 CONECT O4 2 C4 H9 CONECT O51 2 C5 H10 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H9 1 O4 CONECT H10 1 O51 END HET HSZ 20 HETNAM HSZ beta-D-xylopyranose FORMUL HSZ C5 H10 O5 RESIDUE HT 56 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C4 3 C3 C5 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C7 3 C4 N1 N2 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 N2 C10 CONECT N2 2 C7 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 3 C12 N3 N4 CONECT N3 3 C14 C15 HN3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 N4 C17 CONECT N4 2 C14 C16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N5 CONECT C20 3 C15 C19 H20 CONECT N5 3 C19 C21 C24 CONECT C21 4 N5 C22 H211 H212 CONECT C22 4 C21 N6 H221 H222 CONECT N6 3 C22 C23 C25 CONECT C23 4 N6 C24 H231 H232 CONECT C24 4 N5 C23 H241 H242 CONECT C25 4 N6 H253 H252 H251 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN3 1 N3 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H253 1 C25 CONECT H252 1 C25 CONECT H251 1 C25 END HET HT 56 HETSYN HT HOECHST 33258 HETNAM HT 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI HETNAM 2 HT -BENZIMIDAZOLE FORMUL HT C25 H24 N6 O1 RESIDUE HT1 62 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 C26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N1 N2 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 N2 C10 CONECT N2 2 C7 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 3 C12 N3 N4 CONECT N3 3 C14 C15 HN3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 N4 C17 CONECT N4 2 C14 C16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N5 CONECT C20 3 C15 C19 H20 CONECT N5 3 C19 C21 C24 CONECT C21 4 N5 C22 H211 H212 CONECT C22 4 C21 N6 H221 H222 CONECT N6 3 C22 C23 C25 CONECT C23 4 N6 C24 H231 H232 CONECT C24 4 N5 C23 H241 H242 CONECT C25 4 N6 H251 H252 H253 CONECT C26 4 O1 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN3 1 N3 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET HT1 62 HETSYN HT1 HOECHST 33342 HETNAM HT1 2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI- HETNAM 2 HT1 BENZIMIDAZOLE FORMUL HT1 C27 H28 N6 O1 RESIDUE HT2 48 CONECT N1 3 C1 HN11 HN12 CONECT N2 2 C1 HN2 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT N3 3 C4 C8 HN3 CONECT C8 3 N3 N4 C9 CONECT N4 2 C5 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N5 CONECT C12 3 C11 C13 N6 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N5 3 C11 C15 HN5 CONECT C15 3 N5 N6 C16 CONECT N6 2 C12 C15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 N7 N8 CONECT N7 3 C22 HN71 HN72 CONECT N8 2 C22 HN8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN5 1 N5 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN8 1 N8 END HET HT2 48 HETSYN HT2 BIS-AMIDINIUM DERIVATIVE OF HOECHST 33258 HETNAM HT2 5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-BENZIMIDAZOLYL]BENZI HETNAM 2 HT2 MIDAZOLE FORMUL HT2 C22 H18 N8 RESIDUE HT3 26 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 H7 H7A H7B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET HT3 26 HETNAM HT3 (2R,3S)-heptane-1,2,3-triol FORMUL HT3 C7 H16 O3 RESIDUE HT4 17 CONECT O1 2 C1 H1 CONECT C1 3 O1 C6 C2 CONECT C6 3 C1 C5 H2 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 C7 C3 CONECT C7 4 C4 H4 H5 H6 CONECT C3 3 C4 C2 H7 CONECT C2 3 C1 C3 S1 CONECT S1 2 C2 H8 CONECT H1 1 O1 CONECT H2 1 C6 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C3 CONECT H8 1 S1 END HET HT4 17 HETNAM HT4 4-methyl-2-sulfanylphenol FORMUL HT4 C7 H8 O1 S1 RESIDUE HT5 44 CONECT O1 1 C10 CONECT C10 3 O1 N2 C9 CONECT N2 3 C10 C11 HA CONECT SD 2 C12 C14 CONECT C11 4 N2 C12 C13 H11 CONECT C12 3 SD C11 O2 CONECT O2 2 C12 H2 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 SD C13 H141 H142 CONECT C9 4 C10 C2 H9C1 H9C2 CONECT C2 4 C9 C1 H2C1 H2C2 CONECT C1 4 C2 C50 H1C1 H1C2 CONECT C50 4 C1 C3 H501 H502 CONECT C8 4 C6 H8C1 H8C2 H8C3 CONECT C6 4 C8 C5 H6C1 H6C2 CONECT C3 4 C50 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT H2 1 O2 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HA 1 N2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 END HET HT5 44 HETNAM HT5 (4S)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2H-thiophe HETNAM 2 HT5 nium FORMUL HT5 C14 H26 N1 O2 S1 1+ RESIDUE HT7 30 CONECT N 3 CB HN1 HA2 CONECT CB 4 N CG CA HA CONECT CG 4 CB CD HA1 HB2 CONECT CD 3 CG CE2 CE1 CONECT CE2 3 CD CZ3 CZ2 CONECT CZ3 3 CE2 CH3 HZ3 CONECT CH3 3 CZ3 CT2 HH3 CONECT CT2 3 CH3 CH2 HT2 CONECT CH2 3 CT2 CZ2 HH2 CONECT CZ2 3 CE2 CH2 NZ1 CONECT NZ1 3 CZ2 CE1 HZ1 CONECT CE1 3 CD NZ1 HE1 CONECT CA 4 CB C HB1 HC2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HA2 1 N CONECT HA 1 CB CONECT HA1 1 CG CONECT HB2 1 CG CONECT HB1 1 CA CONECT HC2 1 CA CONECT HE1 1 CE1 CONECT HZ3 1 CZ3 CONECT HH3 1 CH3 CONECT HT2 1 CT2 CONECT HH2 1 CH2 CONECT HZ1 1 NZ1 CONECT HXT 1 OXT END HET HT7 30 HETSYN HT7 BETA-HOMOTRYPTOPHAN HETNAM HT7 (3S)-3-AMINO-4-(1H-INDOL-3-YL)BUTANOIC ACID FORMUL HT7 C12 H14 N2 O2 RESIDUE HTA 56 CONECT C1 3 C2 N1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 3 C3 N2 O3 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C10 C11 N2 H9 CONECT C10 3 C9 N3 O4 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 C14 CONECT C13 3 C12 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C15 C16 O5 CONECT C18 4 N3 H181 H182 H183 CONECT C19 4 O5 H191 H192 H193 CONECT N1 3 C1 O1 HN1 CONECT N2 3 C4 C9 HN2 CONECT N3 3 C10 C18 HN3 CONECT O1 2 N1 HO1 CONECT O2 1 C1 CONECT O3 1 C4 CONECT O4 1 C10 CONECT O5 2 C17 C19 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO1 1 O1 END HET HTA 56 HETNAM HTA N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANO HETNAM 2 HTA YL]-O-TYROSINE-N-METHYLAMIDE FORMUL HTA C19 H29 N3 O5 RESIDUE HTC 31 CONECT N1 3 S13 C2 HN1 CONECT S13 4 N1 O17 O16 C15 CONECT O17 1 S13 CONECT O16 1 S13 CONECT C15 3 S13 C19 C18 CONECT C19 3 C15 C22 H19 CONECT C22 3 C19 S20 H22 CONECT S20 2 C22 C18 CONECT C18 3 C15 S20 C21 CONECT C21 3 C18 O24 O23 CONECT O24 2 C21 H24 CONECT O23 1 C21 CONECT C2 3 N1 C4 C3 CONECT C4 3 C2 C6 O1 CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C5 C CONECT C5 3 C7 C3 H5 CONECT C3 3 C2 C5 H3 CONECT O1 2 C4 HO1 CONECT C 3 C7 O O25 CONECT O 2 C HO CONECT O25 1 C CONECT HN1 1 N1 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H24 1 O24 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT HO 1 O END HET HTC 31 HETNAM HTC 3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CA HETNAM 2 HTC RBOXYLIC ACID FORMUL HTC C12 H9 N1 O7 S2 RESIDUE HTD 44 CONECT S1 2 C2 C5 CONECT C2 4 S1 N3 N4' H2 CONECT N3 3 C2 C4 C7, CONECT C4 3 N3 C5 CM4 CONECT C5 3 S1 C4 C6 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O7 H7 H7A CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT N1, 2 C2, C6, CONECT O1A 1 PA CONECT O1B 1 PB CONECT C2, 3 N1, N3, CM2 CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT N3, 2 C2, C4, CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT N4' 3 C2 C4, HN4' CONECT C4, 3 N3, N4' C5, CONECT C5, 3 C4, C6, C7, CONECT C6, 3 N1, C5, H6, CONECT C7, 4 N3 C5, H7, H7,A CONECT CM2 4 C2, HM2 HM2A HM2B CONECT CM4 4 C4 HM4 HM4A HM4B CONECT H2 1 C2 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HN4' 1 N4' CONECT H6, 1 C6, CONECT H7, 1 C7, CONECT H7,A 1 C7, CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HM4 1 CM4 CONECT HM4A 1 CM4 CONECT HM4B 1 CM4 END HET HTD 44 HETNAM HTD 2-[(9aR)-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][ HETNAM 2 HTD 1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen dip HETNAM 3 HTD hosphate FORMUL HTD C12 H18 N4 O7 P2 S1 RESIDUE HTF 37 CONECT C8 4 C7 H81 H82 H83 CONECT C7 4 C8 C6 H72 H73 CONECT C6 4 C7 C5 H62 H63 CONECT C5 4 C6 C4 H52 H53 CONECT C4 4 C5 C3 H42 H43 CONECT C3 4 C4 C2 H32 H33 CONECT C2 4 C3 C1 H22 H23 CONECT C1 3 C2 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O OD CONECT O 1 C CONECT OD 2 C CG CONECT CG 4 OD CB HG2 HG3 CONECT CB 4 CA CG HB2 HB3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HN 1 N CONECT HA 1 CA CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB2 1 CB CONECT HB3 1 CB END HET HTF 37 HETSYN HTF N-OCTANOYL-L-HOMOSERINE LACTONE HETNAM HTF N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE FORMUL HTF C12 H21 N1 O3 RESIDUE HTG 45 CONECT C1 4 S1 C2 O5 H1 CONECT S1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 S1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET HTG 45 HETNAM HTG HEPTYL 1-THIOHEXOPYRANOSIDE FORMUL HTG C13 H26 O5 S1 RESIDUE HTH 26 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 H7 H7A H7B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET HTH 26 HETSYN HTH heptane-1,2,3-triol HETNAM HTH (2S,3R)-heptane-1,2,3-triol FORMUL HTH C7 H16 O3 RESIDUE HTI 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA S HB2 HB3 CONECT S 2 CB CAH CONECT CAH 4 S OAI CAJ HAH CONECT OAI 2 CAH HAI CONECT CAJ 4 CAH CAK HAJ1 HAJ2 CONECT CAK 4 CAJ NAL CAM HAK CONECT NAL 3 CAK HAL1 HAL2 CONECT CAM 3 CAK OAN OAO CONECT OAN 2 CAM HAN CONECT OAO 1 CAM CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HAH 1 CAH CONECT HAI 1 OAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK 1 CAK CONECT HAL1 1 NAL CONECT HAL2 1 NAL CONECT HAN 1 OAN CONECT HXT 1 OXT END HET HTI 29 HETNAM HTI (4S)-4-{[(2S)-2-AMINO-3-OXOPROPYL]SULFANYL}-L-HOMOSERIN HETNAM 2 HTI E FORMUL HTI C7 H14 N2 O5 S1 RESIDUE HTJ 39 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C1 C5 CONECT C7 4 C3 N8 H7 H7A CONECT N8 3 C7 C9 N12 CONECT C9 3 N8 C10 N13 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 N12 H11 CONECT N12 2 N8 C11 CONECT N13 2 C9 C14 CONECT C14 3 N13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 C18 CONECT C18 3 C16 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO20 CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H15 1 C15 CONECT HO20 1 O20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET HTJ 39 HETNAM HTJ 6-phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyrid HETNAM 2 HTJ ine-4-carboxylic acid FORMUL HTJ C19 H14 N4 O2 RESIDUE HTK 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H6 H7 CONECT C9 3 C8 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 C11 H8 H9 CONECT C11 3 C10 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H10 H11 CONECT C13 4 C12 O13 C14 H12 CONECT O13 2 C13 H13 CONECT C14 4 C13 H14 H15 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 O13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C14 END HET HTK 34 HETNAM HTK (7S)-7-hydroxy-1-phenyloctane-1,3,5-trione FORMUL HTK C14 H16 O4 RESIDUE HTL 50 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C35 CONECT C6' 3 N1' C5' H6' CONECT C35 4 C5' N3 H351 H352 CONECT N3 3 C35 C2 C4 CONECT C2 3 N3 S1 C1' CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 N3 C5 C4A CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 1 P1 CONECT O13 2 P1 HO1 CONECT P2 4 O11 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 H22O CONECT O23 2 P2 H23O CONECT C1' 3 C2 O2' C3' CONECT O2' 1 C1' CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H351 1 C35 CONECT H352 1 C35 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H22O 1 O22 CONECT H23O 1 O23 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO1 1 O13 END HET HTL 50 HETSYN HTL 2-ACETYL-3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-4-M HETSYN 2 HTL ETHYL-5-(4,6,6-TRIHYDROXY-3,5-DIOXA-4,6-DIPHOSPHAHEX-1- HETSYN 3 HTL YL)THIAZOLIUM INNER SALT P,P'-DIOXIDE HETNAM HTL 2-ACETYL-THIAMINE DIPHOSPHATE FORMUL HTL C14 H21 N4 O8 P2 S1 1+ RESIDUE HTM 36 CONECT O1A 2 C1 H1A CONECT C1 3 O1A C2 O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 O7 H6 CONECT C7 4 C8 O7 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1B 1 C1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C6 C7 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H1A 1 O1A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HO4 1 O4 CONECT HO9 1 O9 END HET HTM 36 HETSYN HTM 3-HYDROXYPROPYL ETHER MIMETIC HETNAM HTM 6-(3-HYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY- HETNAM 2 HTM 4H-PYRAN-2-CARBOXYLIC ACID FORMUL HTM C11 H17 N1 O7 RESIDUE HTN 21 CONECT O 1 C CONECT C 3 O CA OXT CONECT CE 4 ND2 HE1 HE2 HE3 CONECT N 3 CA H H2 CONECT CA 4 C N CB HA CONECT CB 4 CA OG CG HB3 CONECT OG 2 CB HOG CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CE CG HD22 CONECT OXT 2 C HXT CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB3 1 CB CONECT HOG 1 OG CONECT HD22 1 ND2 CONECT HXT 1 OXT END HET HTN 21 HETNAM HTN (3R)-3-hydroxy-N-methyl-D-asparagine FORMUL HTN C5 H10 N2 O4 RESIDUE HTO 26 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET HTO 26 HETNAM HTO HEPTANE-1,2,3-TRIOL FORMUL HTO C7 H16 O3 RESIDUE HTP 26 CONECT C1 3 C2 C7 N1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C1 N18 H7 CONECT N17 3 N18 N1 HN7 CONECT N18 2 C7 N17 CONECT N1 3 C1 C5 N17 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN7 1 N17 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET HTP 26 HETNAM HTP 4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5,6,7-TETRAHYDRO-1H- HETNAM 2 HTP [1,2,3]TRIAZOLO[1,5-A]PYRIDIN-8-YLIUM FORMUL HTP C7 H12 N3 O4 1+ RESIDUE HTQ 41 CONECT C1 4 C2 C7 N8 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O10 H31 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N8 H51 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT N8 3 C1 C5 C9 CONECT C9 4 N8 H91 H92 H93 CONECT O10 2 C3 C11 CONECT C11 3 O10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 O20 H131 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 H151 CONECT C16 3 C14 C18 H161 CONECT C17 3 C15 C19 H171 CONECT C18 3 C16 C19 H181 CONECT C19 3 C17 C18 H191 CONECT O20 2 C13 H201 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 O20 END HET HTQ 41 HETSYN HTQ HYDROXY-PHENYL-ACETIC ACID 8-METHYL-8-AZA-BICYCLO[3.2.1 HETSYN 2 HTQ ]OCT-3-YL ESTER HETNAM HTQ HOMOTROPINE FORMUL HTQ C16 H21 N1 O3 RESIDUE HTR 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OH CG HB CONECT OH 2 CB HH CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HH 1 OH CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HXT 1 OXT END HET HTR 28 HETNAM HTR BETA-HYDROXYTRYPTOPHANE FORMUL HTR C11 H12 N2 O3 RESIDUE HTS 14 CONECT C6 3 C1 C5 H6 CONECT C1 3 C6 C2 O1 CONECT C2 3 C1 C3 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT O1 2 C1 HO1 CONECT S1 2 C2 HS1 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HS1 1 S1 END HET HTS 14 HETSYN HTS 2-HYDROXYTHIOPHENOL HETNAM HTS 2-MERCAPTOPHENOL FORMUL HTS C6 H6 O1 S1 RESIDUE HTT 52 CONECT CL8 1 C4 CONECT C4 3 CL8 C5 C3 CONECT C5 3 C4 C6 N1 CONECT C6 4 C5 C7 H1 H2 CONECT C7 4 C6 H3 H4 H5 CONECT N1 3 C5 C2 H6 CONECT C3 3 C4 C9 C2 CONECT C9 3 C3 N13 N10 CONECT N13 3 C9 C17 C14 CONECT C17 4 N13 C16 H7 H8 CONECT C16 4 C17 C15 H9 H10 CONECT C15 4 C16 N18 C14 H11 CONECT N18 3 C15 H12 H13 CONECT C14 4 N13 C15 H15 H16 CONECT N10 2 C9 C11 CONECT C11 3 N10 N12 S19 CONECT N12 2 C11 C2 CONECT C2 3 N1 C3 N12 CONECT S19 2 C11 C20 CONECT C20 3 S19 C25 C21 CONECT C25 3 C20 N24 H17 CONECT N24 2 C25 C23 CONECT C23 3 N24 C26 C22 CONECT C26 4 C23 C27 H18 H14 CONECT C27 3 C26 C28 H19 CONECT C28 3 C27 N29 H20 CONECT N29 3 C28 O30 C22 CONECT O30 2 N29 H21 CONECT C22 3 C23 N29 C21 CONECT C21 3 C20 C22 H22 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 N1 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C15 CONECT H12 1 N18 CONECT H13 1 N18 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C27 CONECT H20 1 C28 CONECT H21 1 O30 CONECT H22 1 C21 CONECT H14 1 C26 END HET HTT 52 HETNAM HTT 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H HETNAM 2 HTT -pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridi HETNAM 3 HTT n-1(4H)-ol FORMUL HTT C20 H22 Cl1 N7 O1 S1 RESIDUE HTX 22 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C5 H3 H3A CONECT C5 4 C3 C11 H5 H5A CONECT C11 4 C5 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET HTX 22 HETSYN HTX 2-heptanone HETNAM HTX heptan-2-one FORMUL HTX C7 H14 O1 RESIDUE HTY 25 CONECT C 3 O CA OXT CONECT N 3 CA H2 H CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT CG 3 CB CD1 CD2 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT HOH 1 OH CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT END HET HTY 25 HETNAM HTY (betaR)-beta-hydroxy-D-tyrosine FORMUL HTY C9 H11 N1 O4 RESIDUE HU1 85 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 C13 H111 H112 CONECT C12 4 C10 C14 H121 H122 CONECT C13 4 C11 C15 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT C16 3 C9 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C20 CONECT C19 4 N18 C22 H191 H192 CONECT C20 4 N18 C21 C26 H20 CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C19 C21 C23 H22 CONECT C23 4 C21 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 3 C20 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 HN28 CONECT C29 4 N28 C30 C36 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 C33 H31 CONECT C32 4 C31 C34 H321 H322 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C32 C33 H341 H342 CONECT O35 1 C36 CONECT C36 3 C29 O35 C39 CONECT O37 1 C39 CONECT N38 3 C39 H381 H382 CONECT C39 3 C36 O37 N38 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H381 1 N38 CONECT H382 1 N38 END HET HU1 85 HETSYN HU1 Ketoamide Inhibitor SCH491762, bound form HETNAM HU1 TERT-BUTYL {(1S)-2-[(1R,2S,5S)-2-({[(1S)-3-AMINO-1-(CYC HETNAM 2 HU1 LOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-6,6-DIME HETNAM 3 HU1 THYL-3-AZABICYCLO[3.1.0]HEX-3-YL]-1-CYCLOHEXYL-2-OXOETH HETNAM 4 HU1 YL}CARBAMATE FORMUL HU1 C29 H46 N4 O6 RESIDUE HU2 97 CONECT C1 3 C2 O13 N14 CONECT C2 4 C1 C3 C10 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 H41A CONECT C5 3 C4 C6 H51 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C2 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT O13 1 C1 CONECT N14 3 C1 C15 HN14 CONECT C15 4 N14 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C20 3 C15 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C24 C28 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT O27 1 C28 CONECT C28 3 C23 O27 C34 CONECT O29 1 C34 CONECT N30 3 C31 C34 HN30 CONECT C31 4 N30 C32 H311 H312 CONECT C32 3 C31 O33 N35 CONECT O33 1 C32 CONECT C34 3 C28 O29 N30 CONECT N35 3 C32 C36 HN35 CONECT C36 4 N35 C37 C43 H36 CONECT C37 3 C36 C38 C39 CONECT C38 3 C37 C40 H38 CONECT C39 3 C37 C41 H39 CONECT C40 3 C38 C42 H40 CONECT C41 3 C39 C42 H41 CONECT C42 3 C40 C41 H42 CONECT C43 3 C36 O44 O45 CONECT O44 2 C43 HO44 CONECT O45 1 C43 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41A 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN30 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HO44 1 O44 END HET HU2 97 HETSYN HU2 Ketoamide Inhibitor CVS4819, bound form HETNAM HU2 (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4 HETNAM 2 HU2 -ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHE HETNAM 3 HU2 NYL)ACETIC ACID FORMUL HU2 C34 H52 N4 O7 RESIDUE HU4 86 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 C13 H111 H112 CONECT C12 4 C10 C14 H121 H122 CONECT C13 4 C11 C15 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT C16 3 C9 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C20 CONECT C19 4 N18 C22 H191 H192 CONECT C20 4 N18 C21 C27 H20 CONECT C21 4 C20 C22 C24 H21 CONECT C22 4 C19 C21 O23 H22 CONECT O23 2 C22 C24 CONECT C24 4 C21 O23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C27 3 C20 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 HN29 CONECT C30 4 N29 C31 C37 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 C34 H32 CONECT C33 4 C32 C35 H331 H332 CONECT C34 4 C32 C35 H341 H342 CONECT C35 4 C33 C34 H351 H352 CONECT O36 1 C37 CONECT C37 3 C30 O36 C40 CONECT O38 1 C40 CONECT N39 3 C40 H391 H392 CONECT C40 3 C37 O38 N39 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H391 1 N39 CONECT H392 1 N39 END HET HU4 86 HETSYN HU4 Ketoamide Inhibitor SCH571696, bound form HETNAM HU4 TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYC HETNAM 2 HU4 LOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIME HETNAM 3 HU4 THYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2 HETNAM 4 HU4 -OXOETHYL}CARBAMATE FORMUL HU4 C29 H46 N4 O7 RESIDUE HU5 82 CONECT C1 3 O2 N3 N8 CONECT O2 1 C1 CONECT N3 3 C1 C4 HN3 CONECT C4 4 N3 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C14 H9 CONECT C10 4 C9 C11 C12 C13 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 4 C10 H131 H132 H133 CONECT C14 3 C9 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 C18 CONECT C17 4 N16 C20 H171 H172 CONECT C18 4 N16 C19 C24 H18 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C17 C19 C21 H20 CONECT C21 4 C19 C20 C22 C23 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT C24 3 C18 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 4 N26 C28 C34 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 C32 H301 H302 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C30 C31 H321 H322 CONECT O33 1 C34 CONECT C34 3 C27 O33 C37 CONECT O35 1 C37 CONECT N36 3 C37 H361 H362 CONECT C37 3 C34 O35 N36 CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H361 1 N36 CONECT H362 1 N36 END HET HU5 82 HETSYN HU5 Ketoamide Inhibitor SCH503034, bound form HETNAM HU5 (1R,2S,5S)-N-[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIO HETNAM 2 HU5 XOPROPYL]-3-[(2S)-2-{[(TERT-BUTYLAMINO)CARBONYL]AMINO}- HETNAM 3 HU5 3,3-DIMETHYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]H HETNAM 4 HU5 EXANE-2-CARBOXAMIDE FORMUL HU5 C27 H45 N5 O5 RESIDUE HUB 39 CONECT C1 3 O1 N1 C2 CONECT O1 1 C1 CONECT N1 3 C1 C5 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 N1 C4 C6 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 C11 H7 CONECT C8 3 C7 C14 H8 CONECT C9 4 C10 C90 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C7 C10 C12 H11 CONECT C12 4 C4 C11 N2 C13 CONECT N2 3 C12 C90 HA CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C8 C13 C15 CONECT C15 4 C14 H151 H152 H153 CONECT C90 4 C9 N2 H901 H902 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HA 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H901 1 C90 CONECT H902 1 C90 END HET HUB 39 HETNAM HUB HUPERZINE B FORMUL HUB C16 H20 N2 O1 RESIDUE HUD 80 CONECT O2 1 C1 CONECT C1 3 O2 O3 N8 CONECT O3 2 C1 C4 CONECT C4 4 O3 C6 C5 C7 CONECT C6 4 C4 H4 H5 H6 CONECT C5 4 C4 H1 H2 H3 CONECT C7 4 C4 H7 H8 H9 CONECT N8 3 C1 C9 H10 CONECT C9 4 N8 C10 C14 H11 CONECT C10 4 C9 C11 C12 C13 CONECT C11 4 C10 H12 H13 H14 CONECT C12 4 C10 H15 H16 H17 CONECT C13 4 C10 H18 H19 H20 CONECT C14 3 C9 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 C18 CONECT C17 4 N16 C20 H21 H22 CONECT C18 4 N16 C19 C24 H23 CONECT C19 4 C18 C20 C21 H24 CONECT C20 4 C17 C19 C21 H25 CONECT C21 4 C19 C20 C22 C23 CONECT C22 4 C21 H26 H27 H28 CONECT C23 4 C21 H29 H30 H31 CONECT C24 3 C18 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 H32 CONECT C27 4 N26 C28 C33 H33 CONECT C28 4 C27 C29 H34 H35 CONECT C29 4 C28 C30 C31 H36 CONECT C30 4 C29 C31 H37 H38 CONECT C31 4 C29 C30 H39 H40 CONECT O32 2 C33 H41 CONECT C33 4 C27 O32 C36 H42 CONECT O34 1 C36 CONECT N35 3 C36 H43 H44 CONECT C36 3 C33 O34 N35 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 N8 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 N26 CONECT H33 1 C27 CONECT H34 1 C28 CONECT H35 1 C28 CONECT H36 1 C29 CONECT H37 1 C30 CONECT H38 1 C30 CONECT H39 1 C31 CONECT H40 1 C31 CONECT H41 1 O32 CONECT H42 1 C33 CONECT H43 1 N35 CONECT H44 1 N35 END HET HUD 80 HETSYN HUD ketoamide inhibitor SCH476776, bound form HETNAM HUD tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cy HETNAM 2 HUD clopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dime HETNAM 3 HUD thyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobut HETNAM 4 HUD an-2-yl}carbamate FORMUL HUD C26 H44 N4 O6 RESIDUE HUP 36 CONECT C1 3 O1 N1 C2 CONECT O1 1 C1 CONECT N1 3 C1 C5 HN1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 N1 C4 C6 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 C11 H7 CONECT C8 3 C7 C14 H8 CONECT C9 4 C10 H91 H92 H93 CONECT C10 3 C9 C11 H10 CONECT C11 3 C7 C10 C12 CONECT C12 4 C4 C11 N2 C13 CONECT N2 3 C12 HN21 HN22 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C8 C13 C15 CONECT C15 4 C14 H151 H152 H153 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET HUP 36 HETNAM HUP Huperzine A FORMUL HUP C15 H18 N2 O1 RESIDUE HUW 41 CONECT O1 2 C10 H1 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C17 CONECT N1 2 C3 C4 CONECT C3 3 N1 C2 C15 CONECT C4 3 N1 C5 C13 CONECT N2 3 C14 H21N H22N CONECT C14 3 N2 C15 C13 CONECT C2 3 C1 C3 H2 CONECT C17 3 C1 C16 H17 CONECT C15 3 C3 C14 C16 CONECT C5 4 C4 C6 H51C H52C CONECT C13 3 C4 C14 C11 CONECT C6 4 C5 C7 C12 H6 CONECT C7 3 C6 C8 H7 CONECT C12 4 C6 C11 H121 H122 CONECT C8 3 C7 C9 C18 CONECT C9 4 C8 C11 H91C H92C CONECT C18 4 C8 C10 H181 H182 CONECT C11 4 C13 C12 C9 H11 CONECT C10 4 O1 C18 H101 H102 CONECT C16 3 C17 C15 H16 CONECT H1 1 O1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H7 1 C7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H6 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H11 1 C11 END HET HUW 41 HETNAM HUW HUPRINE W FORMUL HUW C18 H19 Cl1 N2 O1 RESIDUE HUX 40 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C17 CONECT N1 2 C3 C4 CONECT C3 3 N1 C2 C15 CONECT C4 3 N1 C5 C13 CONECT N2 3 C14 HN21 HN22 CONECT C14 3 N2 C15 C13 CONECT C2 3 C1 C3 HC2 CONECT C17 3 C1 C16 H17 CONECT C15 3 C3 C14 C16 CONECT C5 4 C4 C6 HC51 HC52 CONECT C13 3 C4 C14 C11 CONECT C6 4 C5 C7 C12 HC6 CONECT C7 3 C6 C8 HC7 CONECT C12 4 C6 C11 H121 H122 CONECT C8 3 C7 C9 C18 CONECT C9 4 C8 C11 HC91 HC92 CONECT C18 4 C8 C10 H181 H182 CONECT C11 4 C13 C12 C9 H11 CONECT C10 4 C18 H101 H102 H103 CONECT C16 3 C17 C15 H16 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HC2 1 C2 CONECT H17 1 C17 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H16 1 C16 END HET HUX 40 HETNAM HUX 3-CHLORO-9-ETHYL-6,7,8,9,10,11-HEXAHYDRO-7,11-METHANOCY HETNAM 2 HUX CLOOCTA[B]QUINOLIN-12-AMINE FORMUL HUX C18 H19 Cl1 N2 RESIDUE HV1 91 CONECT C4 4 C14 C25 H4C1 H4C2 CONECT C14 4 C4 C1 H141 H142 CONECT N1 3 N2 C25 C27 CONECT N2 3 N1 C42 H2 CONECT N3 3 C38 C41 H3 CONECT O50 1 C25 CONECT C25 3 C4 N1 O50 CONECT C42 3 N2 C41 O44 CONECT C36 4 O37 H361 H362 H363 CONECT O37 2 C36 C38 CONECT C38 3 N3 O37 O39 CONECT O39 1 C38 CONECT C41 4 N3 C42 C35 H41 CONECT C35 4 C41 C47 C46 C45 CONECT C47 4 C35 H471 H472 H473 CONECT C46 4 C35 H461 H462 H463 CONECT C45 4 C35 H451 H452 H453 CONECT O44 1 C42 CONECT C27 4 N1 C28 H271 H272 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 BR C32 CONECT BR 1 C31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C1 4 C14 O22 C15 C2 CONECT O22 2 C1 H22 CONECT C15 4 C1 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 4 N4 C6 C13 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C5 C12 O14 H13 CONECT O14 2 C13 H14 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H2 1 N2 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H3 1 N3 CONECT H41 1 C41 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H22 1 O22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 O14 END HET HV1 91 HETNAM HV1 METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R) HETNAM 2 HV1 -2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTAN HETNAM 3 HV1 OYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLP HETNAM 4 HV1 ROPYL]CARBAMATE FORMUL HV1 C36 H43 Br1 N4 O7 RESIDUE HV5 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HXT 1 OXT END HET HV5 22 HETNAM HV5 TERT-BUTYLALANINE FORMUL HV5 C6 H13 N1 O2 RESIDUE HV7 22 CONECT N 3 CB HN1 HN2 CONECT CB 4 N CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 OH CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OE CONECT OE 2 CZ CM CONECT CM 4 OE HM1 HM2 HM3 CONECT OH 2 CD1 HOH CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HOH 1 OH END HET HV7 22 HETNAM HV7 1-METHYLAMINE-2-HYDROXY-4-METHOXY-BENZENE FORMUL HV7 C8 H11 N1 O2 RESIDUE HV8 49 CONECT N 3 CA1 HN1 HN2A CONECT CA1 4 N CB1 CM HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD2 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CM 4 CA1 OH CA2 HM CONECT OH 2 CM HOH CONECT N2 3 CA2 CB2 HN2 CONECT CA2 4 CM N2 C HA2 CONECT CB2 4 N2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD4 CD3 CONECT CD4 3 CG2 CE3 HD4 CONECT CE3 3 CD4 CZ2 HE3 CONECT CD3 3 CG2 CE4 HD3 CONECT CE4 3 CD3 CZ2 HE4 CONECT CZ2 3 CE3 CE4 OE2 CONECT OE2 2 CZ2 CM2 CONECT CM2 4 OE2 HM21 HM22 HM23 CONECT C 3 CA2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2A 1 N CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HM 1 CM CONECT HOH 1 OH CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HD3 1 CD3 CONECT HE4 1 CE4 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HXT 1 OXT END HET HV8 49 HETNAM HV8 BENZYL-2-AMINO-PARAMETHOXY-BENZYLSTATINE FORMUL HV8 C19 H24 N2 O4 RESIDUE HVA 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 OG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG3 2 CB HOG3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HOG3 1 OG3 CONECT HXT 1 OXT END HET HVA 20 HETSYN HVA L-beta-hydroxyvaline HETNAM HVA 3-hydroxy-L-valine FORMUL HVA C5 H11 N1 O3 RESIDUE HW0 58 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C25 H4 CONECT C25 3 C24 C26 H5 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C14 CONECT C14 4 C26 C13 H6 H7 CONECT C13 4 C14 C12 H8 H9 CONECT C12 4 C13 C11 H10 H11 CONECT C11 4 C12 C10 H12 H13 CONECT C10 4 C11 O09 H14 H15 CONECT O09 2 C10 C4' CONECT C4' 4 O09 C5' C3' H16 CONECT C5' 4 C4' N1' H17 H18 CONECT N1' 3 C5' C2' H19 CONECT C2' 4 N1' C3' H21 H22 CONECT C3' 4 C4' C2' C08 H23 CONECT C08 4 C3' C06 H24 H25 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H26 H27 CONECT C03 3 C02 C04 H28 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H29 CONECT C07 4 C04 H30 H31 H32 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C24 CONECT H5 1 C25 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C4' CONECT H17 1 C5' CONECT H18 1 C5' CONECT H19 1 N1' CONECT H21 1 C2' CONECT H22 1 C2' CONECT H23 1 C3' CONECT H24 1 C08 CONECT H25 1 C08 CONECT H26 1 N02 CONECT H27 1 N02 CONECT H28 1 C03 CONECT H29 1 C05 CONECT H30 1 C07 CONECT H31 1 C07 CONECT H32 1 C07 END HET HW0 58 HETNAM HW0 6-{[(3R,4R)-4-{[5-(6-aminopyridin-2-yl)pentyl]oxy}pyrro HETNAM 2 HW0 lidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL HW0 C21 H31 N5 O1 RESIDUE HW1 61 CONECT N02 3 C02 H1 H2 CONECT C02 3 N02 C03 N01 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C07 C05 CONECT C07 4 C04 H4 H5 H6 CONECT C05 3 C04 C06 H7 CONECT N01 2 C02 C06 CONECT C06 3 C05 N01 C08 CONECT C08 4 C06 C3' H8 H9 CONECT C3' 4 C08 C2' C4' H10 CONECT C2' 4 C3' N1' H11 H12 CONECT N1' 3 C2' C5' H13 CONECT C5' 4 N1' C4' H15 H16 CONECT C4' 4 C3' C5' O09 H17 CONECT O09 2 C4' C10 CONECT C10 4 O09 C11 H18 H19 CONECT C11 4 C10 C12 H20 H21 CONECT C12 4 C11 C13 H22 H23 CONECT C13 4 C12 C14 H24 H25 CONECT C14 4 C13 C26 H26 H27 CONECT C26 3 C14 N21 C25 CONECT N21 2 C26 C22 CONECT C22 3 N21 N22 C23 CONECT N22 3 C22 H28 H29 CONECT C23 3 C22 C24 H30 CONECT C24 3 C23 C25 C27 CONECT C25 3 C26 C24 H31 CONECT C27 4 C24 H32 H33 H34 CONECT H1 1 N02 CONECT H2 1 N02 CONECT H3 1 C03 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C05 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C3' CONECT H11 1 C2' CONECT H12 1 C2' CONECT H13 1 N1' CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 C4' CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 N22 CONECT H29 1 N22 CONECT H30 1 C23 CONECT H31 1 C25 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H34 1 C27 END HET HW1 61 HETNAM HW1 6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl] HETNAM 2 HW1 pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine FORMUL HW1 C22 H33 N5 O1 RESIDUE HW4 57 CONECT F23 1 C23 CONECT C23 3 F23 C24 C22 CONECT C24 3 C23 C25 H1 CONECT C25 3 C24 C26 H2 CONECT C26 3 C25 C21 H3 CONECT C22 3 C23 C21 H4 CONECT C21 3 C26 C22 C14 CONECT C14 4 C21 C13 H5 H6 CONECT C13 4 C14 C12 H7 H8 CONECT C12 4 C13 C11 H9 H10 CONECT C11 4 C12 C10 H11 H12 CONECT C10 4 C11 O09 H13 H14 CONECT O09 2 C10 C3' CONECT C3' 4 O09 C2' C4' H15 CONECT C2' 4 C3' N1' H16 H17 CONECT N1' 3 C2' C5' H18 CONECT C5' 4 N1' C4' H20 H21 CONECT C4' 4 C3' C5' C08 H22 CONECT C08 4 C4' C06 H23 H24 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H25 H26 CONECT C03 3 C02 C04 H27 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H28 CONECT C07 4 C04 H29 H30 H31 CONECT H1 1 C24 CONECT H2 1 C25 CONECT H3 1 C26 CONECT H4 1 C22 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C3' CONECT H16 1 C2' CONECT H17 1 C2' CONECT H18 1 N1' CONECT H20 1 C5' CONECT H21 1 C5' CONECT H22 1 C4' CONECT H23 1 C08 CONECT H24 1 C08 CONECT H25 1 N02 CONECT H26 1 N02 CONECT H27 1 C03 CONECT H28 1 C05 CONECT H29 1 C07 CONECT H30 1 C07 CONECT H31 1 C07 END HET HW4 57 HETNAM HW4 6-{[(3S,4S)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin HETNAM 2 HW4 -3-yl]methyl}-4-methylpyridin-2-amine FORMUL HW4 C22 H30 F1 N3 O1 RESIDUE HW5 55 CONECT F23 1 C23 CONECT C23 3 F23 C22 C24 CONECT C22 3 C23 C21 H1 CONECT C21 3 C22 C26 C14 CONECT C26 3 C21 C25 H2 CONECT C25 3 C26 C24 H3 CONECT C24 3 C23 C25 H4 CONECT C14 3 C21 C13 H5 CONECT C13 3 C14 C12 H7 CONECT C12 4 C13 C11 H9 H10 CONECT C11 4 C12 C10 H11 H12 CONECT C10 4 C11 O09 H13 H14 CONECT O09 2 C10 C3' CONECT C3' 4 O09 C4' C2' H15 CONECT C4' 4 C3' C5' C08 H16 CONECT C5' 4 C4' N1' H17 H18 CONECT N1' 3 C5' C2' H19 CONECT C2' 4 C3' N1' H21 H22 CONECT C08 4 C4' C06 H23 H24 CONECT C06 3 C08 C05 N01 CONECT C05 3 C06 C04 H25 CONECT C04 3 C05 C07 C03 CONECT C07 4 C04 H26 H27 H28 CONECT C03 3 C04 C02 H29 CONECT C02 3 C03 N01 N02 CONECT N01 2 C06 C02 CONECT N02 3 C02 H30 H31 CONECT H1 1 C22 CONECT H2 1 C26 CONECT H3 1 C25 CONECT H4 1 C24 CONECT H5 1 C14 CONECT H7 1 C13 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C3' CONECT H16 1 C4' CONECT H17 1 C5' CONECT H18 1 C5' CONECT H19 1 N1' CONECT H21 1 C2' CONECT H22 1 C2' CONECT H23 1 C08 CONECT H24 1 C08 CONECT H25 1 C05 CONECT H26 1 C07 CONECT H27 1 C07 CONECT H28 1 C07 CONECT H29 1 C03 CONECT H30 1 N02 CONECT H31 1 N02 END HET HW5 55 HETNAM HW5 6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]o HETNAM 2 HW5 xy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL HW5 C22 H28 F1 N3 O1 RESIDUE HW6 57 CONECT F23 1 C23 CONECT C23 3 F23 C24 C22 CONECT C24 3 C23 C25 H1 CONECT C22 3 C23 C21 H2 CONECT C21 3 C22 C26 C14 CONECT C26 3 C21 C25 H3 CONECT C25 3 C24 C26 CL2 CONECT CL2 1 C25 CONECT C14 4 C21 C13 H4 H5 CONECT C13 4 C14 C12 H6 H7 CONECT C12 4 C13 C11 H8 H9 CONECT C11 4 C12 C10 H10 H11 CONECT C10 4 C11 O09 H12 H13 CONECT O09 2 C10 C3' CONECT C3' 4 O09 C4' C2' H14 CONECT C4' 4 C3' C5' C08 H15 CONECT C5' 4 C4' N1' H16 H17 CONECT N1' 3 C5' C2' H18 CONECT C2' 4 C3' N1' H20 H21 CONECT C08 4 C4' C06 H22 H23 CONECT C06 3 C08 C05 N01 CONECT C05 3 C06 C04 H24 CONECT C04 3 C05 C07 C03 CONECT C07 4 C04 H25 H26 H27 CONECT C03 3 C04 C02 H28 CONECT C02 3 C03 N01 N02 CONECT N01 2 C06 C02 CONECT N02 3 C02 H29 H30 CONECT H1 1 C24 CONECT H2 1 C22 CONECT H3 1 C26 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C3' CONECT H15 1 C4' CONECT H16 1 C5' CONECT H17 1 C5' CONECT H18 1 N1' CONECT H20 1 C2' CONECT H21 1 C2' CONECT H22 1 C08 CONECT H23 1 C08 CONECT H24 1 C05 CONECT H25 1 C07 CONECT H26 1 C07 CONECT H27 1 C07 CONECT H28 1 C03 CONECT H29 1 N02 CONECT H30 1 N02 END HET HW6 57 HETNAM HW6 6-{[(3R,4R)-4-{[5-(3-chloro-5-fluorophenyl)pentyl]oxy}p HETNAM 2 HW6 yrrolidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL HW6 C22 H29 Cl1 F1 N3 O1 RESIDUE HW7 55 CONECT CL2 1 C25 CONECT C25 3 CL2 C24 C26 CONECT C24 3 C25 C23 H1 CONECT C23 3 C24 F23 C22 CONECT F23 1 C23 CONECT C22 3 C23 C21 H2 CONECT C26 3 C25 C21 H3 CONECT C21 3 C22 C26 O14 CONECT O14 2 C21 C13 CONECT C13 4 O14 C12 H4 H5 CONECT C12 4 C13 C11 H6 H7 CONECT C11 4 C12 C10 H8 H9 CONECT C10 4 C11 O09 H10 H11 CONECT O09 2 C10 C3' CONECT C3' 4 O09 C2' C4' H12 CONECT C2' 4 C3' N1' H13 H14 CONECT C4' 4 C3' C5' C08 H15 CONECT C5' 4 C4' N1' H16 H17 CONECT N1' 3 C2' C5' H18 CONECT C08 4 C4' C06 H20 H21 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C05 3 C06 C04 H22 CONECT C04 3 C05 C07 C03 CONECT C07 4 C04 H23 H24 H25 CONECT C03 3 C04 C02 H26 CONECT C02 3 N01 C03 N02 CONECT N02 3 C02 H27 H28 CONECT H1 1 C24 CONECT H2 1 C22 CONECT H3 1 C26 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C3' CONECT H13 1 C2' CONECT H14 1 C2' CONECT H15 1 C4' CONECT H16 1 C5' CONECT H17 1 C5' CONECT H18 1 N1' CONECT H20 1 C08 CONECT H21 1 C08 CONECT H22 1 C05 CONECT H23 1 C07 CONECT H24 1 C07 CONECT H25 1 C07 CONECT H26 1 C03 CONECT H27 1 N02 CONECT H28 1 N02 END HET HW7 55 HETNAM HW7 6-({(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrro HETNAM 2 HW7 lidin-3-yl}methyl)-4-methylpyridin-2-amine FORMUL HW7 C21 H27 Cl1 F1 N3 O2 RESIDUE HW8 56 CONECT N02 3 C02 H1 H2 CONECT C02 3 N02 C03 N01 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C07 C05 CONECT C07 4 C04 H4 H5 H6 CONECT C05 3 C04 C06 H7 CONECT C06 3 C05 N01 C08 CONECT N01 2 C02 C06 CONECT C08 4 C06 C4' H8 H9 CONECT C4' 4 C08 C5' C3' H10 CONECT C5' 4 C4' N1' H11 H12 CONECT N1' 3 C5' C2' H13 CONECT C3' 4 C4' C2' O09 H15 CONECT C2' 4 N1' C3' H16 H17 CONECT O09 2 C3' C10 CONECT C10 4 O09 C11 H18 H19 CONECT C11 4 C10 C12 H20 H21 CONECT C12 4 C11 C13 H22 H23 CONECT C13 4 C12 C14 H24 H25 CONECT C14 4 C13 C26 H26 H27 CONECT C26 3 C14 N21 C25 CONECT N21 2 C26 C22 CONECT C22 3 N21 C23 H28 CONECT C23 3 C22 C24 H29 CONECT C24 3 C23 C25 H30 CONECT C25 3 C26 C24 H31 CONECT H1 1 N02 CONECT H2 1 N02 CONECT H3 1 C03 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C05 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H13 1 N1' CONECT H15 1 C3' CONECT H16 1 C2' CONECT H17 1 C2' CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C24 CONECT H31 1 C25 END HET HW8 56 HETNAM HW8 4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyr HETNAM 2 HW8 rolidin-3-yl]methyl}pyridin-2-amine FORMUL HW8 C21 H30 N4 O1 RESIDUE HW9 59 CONECT N02 3 C02 H1 H2 CONECT C02 3 N02 C03 N01 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H4 CONECT C07 4 C04 H5 H6 H7 CONECT N01 2 C02 C06 CONECT C06 3 C05 N01 C08 CONECT C08 4 C06 C4' H8 H9 CONECT C4' 4 C08 C3' C5' H10 CONECT C3' 4 C4' C2' O09 H11 CONECT C2' 4 C3' N1' H12 H13 CONECT N1' 3 C2' C5' H14 CONECT C5' 4 C4' N1' H16 H17 CONECT O09 2 C3' C10 CONECT C10 4 O09 C11 H18 H19 CONECT C11 4 C10 C12 H20 H21 CONECT C12 4 C11 C13 H22 H23 CONECT C13 4 C12 C14 H24 H25 CONECT C14 4 C13 C26 H26 H27 CONECT C26 3 C14 N21 C25 CONECT N21 2 C26 C22 CONECT C22 3 N21 C23 H28 CONECT C23 3 C22 C24 H29 CONECT C24 3 C23 C25 C27 CONECT C25 3 C26 C24 H30 CONECT C27 4 C24 H31 H32 H33 CONECT H1 1 N02 CONECT H2 1 N02 CONECT H3 1 C03 CONECT H4 1 C05 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C4' CONECT H11 1 C3' CONECT H12 1 C2' CONECT H13 1 C2' CONECT H14 1 N1' CONECT H16 1 C5' CONECT H17 1 C5' CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C25 CONECT H31 1 C27 CONECT H32 1 C27 CONECT H33 1 C27 END HET HW9 59 HETNAM HW9 4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl HETNAM 2 HW9 ]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine FORMUL HW9 C22 H32 N4 O1 RESIDUE HWD 23 CONECT N1 3 C2 C6 C7 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 H81 H82 CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 H92O CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H81 1 N8 CONECT H82 1 N8 CONECT H92O 1 O92 END HET HWD 23 HETSYN HWD WILLARDIINE HETNAM HWD 2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PRO HETNAM 2 HWD PIONIC ACID FORMUL HWD C7 H9 N3 O4 RESIDUE HWG 57 CONECT C1 3 C2 C6 C26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C38 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C30 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O13 CONECT C10 3 C9 C11 O16 CONECT C11 3 C10 C12 C34 CONECT C12 3 C7 C11 C39 CONECT O13 2 C9 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C10 C15 CONECT C26 4 C1 H261 H262 H263 CONECT C30 4 C5 H301 H302 H303 CONECT C34 4 C11 H341 H342 H343 CONECT C38 3 C3 N40 O42 CONECT C39 3 C12 N41 O43 CONECT N40 3 C38 N41 C45 CONECT N41 3 C39 N40 H41 CONECT O42 1 C38 CONECT O43 1 C39 CONECT C45 4 N40 C46 C50 C54 CONECT C46 4 C45 H461 H462 H463 CONECT C50 4 C45 H501 H502 H503 CONECT C54 4 C45 H541 H542 H543 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H41 1 N41 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET HWG 57 HETSYN HWG 3,5-DIMETHYL-BENZOIC ACID N-TERT-BUTYL-N'-(5-METHYL-2,3 HETSYN 2 HWG -DIHYDRO-BENZO[1,4]DIOXINE-6-CARBONYL)-HYDRAZIDE, BYI68 HETSYN 3 HWG 30 HETNAM HWG N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1 HETNAM 2 HWG ,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE FORMUL HWG C23 H28 N2 O4 RESIDUE HWU 66 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5B CONECT PB 4 O1' O1B O2B O3A CONECT C1' 4 O1' C2' S5' H1' CONECT O1' 2 PB C1' CONECT O1A 1 PA CONECT C1B 4 N1 C2B O4B H1B CONECT O1B 1 PB CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' C7' HB CONECT O2' 2 C2B HC CONECT O2A 2 PA HO2A CONECT C2B 4 C1B O2' C3B HA CONECT O2B 2 PB H2B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HD CONECT O3A 2 PA PB CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HE CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HF CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5' 4 C4' S5' C6' H5' CONECT S5' 2 C1' C5' CONECT C5B 4 C4B O5B H5B1 H5B2 CONECT O5B 2 PA C5B CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' H6' CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT HO2A 1 O2A CONECT H6 1 C6 CONECT H1B 1 C1B CONECT H3 1 N3 CONECT H5 1 C5 CONECT H2B 1 O2B CONECT H2' 1 C2' CONECT HA 1 C2B CONECT HB 1 N2' CONECT H3' 1 C3' CONECT HC 1 O2' CONECT H3B 1 C3B CONECT HD 1 O3' CONECT H4' 1 C4' CONECT HE 1 O3B CONECT H4B 1 C4B CONECT HF 1 O4' CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6' 1 O6' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H1' 1 C1' CONECT H5' 1 C5' END HET HWU 66 HETSYN HWU URIDINE DIPHOSPHO-5-THIO-N-ACETYLGALACTOSAMINE HETNAM HWU (2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydro HETNAM 2 HWU xymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5- HETNAM 3 HWU (2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxy HETNAM 4 HWU tetrahydrofuran-2-yl]methyl dihydrogen diphosphate FORMUL HWU C17 H27 N3 O16 P2 S1 RESIDUE HX0 101 CONECT CAH 4 CAG HAH1 HAH2 HAH3 CONECT CAG 4 CAH CAF HAG1 HAG2 CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT CAD 4 CAE CAC HAD1 HAD2 CONECT CAC 4 CAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAA 4 CAB NAQ HAA HAB CONECT NAQ 4 CAA CAP CAZ CAR CONECT CAP 4 NAQ CAO HAP HAQ CONECT CAO 4 CAP CAN HAO1 HAO2 CONECT CAN 4 CAO CAM HAN1 HAN2 CONECT CAM 4 CAN CAL HAM1 HAM2 CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAI HAJ1 HAJ2 CONECT CAI 4 CAJ HAI1 HAI2 HAI3 CONECT CAZ 4 NAQ CBA HAZ HBA CONECT CBA 4 CAZ CBB HBA1 HBA2 CONECT CBB 4 CBA CBC HBB1 HBB2 CONECT CBC 4 CBB CBD HBC1 HBC2 CONECT CBD 4 CBC CBE HBD1 HBD2 CONECT CBE 4 CBD CBF HBE1 HBE2 CONECT CBF 4 CBE CBG HBF1 HBF2 CONECT CBG 4 CBF HBG1 HBG2 HBG3 CONECT CAR 4 NAQ CAS HAR HAO CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 4 CAS CAU HAT1 HAT2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 4 CAU CAW HAV1 HAV2 CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CAY HAX1 HAX2 CONECT CAY 4 CAX HAY1 HAY2 HAY3 CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAA 1 CAA CONECT HAP 1 CAP CONECT HAZ 1 CAZ CONECT HAR 1 CAR CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBG3 1 CBG CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAB 1 CAA CONECT HAQ 1 CAP CONECT HBA 1 CAZ CONECT HAO 1 CAR CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY END HET HX0 101 HETNAM HX0 N,N,N-trioctyloctan-1-aminium FORMUL HX0 C32 H68 N1 1+ RESIDUE HX2 22 CONECT C1 4 C2 H1 H1A H1B CONECT O1 2 C2 HO1 CONECT C2 4 C1 O1 C3 H2 CONECT O2 2 C5 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 O2 C4 C6 H5 CONECT C6 4 C5 H6 H6A H6B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET HX2 22 HETNAM HX2 (2R,5R)-hexane-2,5-diol FORMUL HX2 C6 H14 O2 RESIDUE HXA 56 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET HXA 56 HETNAM HXA DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID FORMUL HXA C22 H32 O2 RESIDUE HXB 49 CONECT C1 4 C4' H1 H1A H1B CONECT N1 3 C2 C6 C1' CONECT O1 2 P1 P2 CONECT P1 4 O1 O10 O11 O5' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT P2 4 O1 O3 O8 O9 CONECT N3 3 C2 C4 HN3 CONECT O3 2 P2 P3 CONECT P3 4 O3 O5 O6 O7 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT O5 1 P3 CONECT C6 3 N1 C5 H6 CONECT O6 2 P3 HO6 CONECT O7 2 P3 HO7 CONECT O8 2 P2 HO8 CONECT O9 1 P2 CONECT C1' 4 N1 C2' O4' H1' CONECT O10 1 P1 CONECT O11 2 P1 HO11 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C1 C3' O4' C5' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1 C5' CONECT C5M 4 C5 H5M H5MA H5MB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H1' 1 C1' CONECT HO11 1 O11 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M END HET HXB 49 HETNAM HXB 4'-methylthymidine 5'-(tetrahydrogen triphosphate) FORMUL HXB C11 H19 N2 O14 P3 RESIDUE HXC 101 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CM1 CONECT P3 4 O3' O31 O32 O33 CONECT O31 2 P3 H31 CONECT O32 2 P3 H32 CONECT O33 1 P3 CONECT CM1 3 S CM2 OM2 CONECT CM2 4 CM1 CM3 HM21 HM22 CONECT CM3 4 CM2 CM4 HM31 HM32 CONECT OM2 1 CM1 CONECT CM4 4 CM3 CM5 HM41 HM42 CONECT CM5 4 CM4 CM6 HM51 HM52 CONECT CM6 4 CM5 HM61 HM62 HM63 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H31 1 O31 CONECT H32 1 O32 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 END HET HXC 101 HETNAM HXC HEXANOYL-COENZYME A FORMUL HXC C27 H46 N7 O17 P3 S1 RESIDUE HXD 39 CONECT C11 4 C10 C12 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C12 4 C11 H121 H122 H123 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O8 C2 H3 CONECT O8 2 C3 HO8 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O1 O CONECT O1 2 C1 HO1 CONECT O 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 END HET HXD 39 HETSYN HXD 3-OH-DODECANOATE HETNAM HXD (3R)-3-HYDROXYDODECANOIC ACID FORMUL HXD C12 H24 O3 RESIDUE HXG 71 CONECT CAA 4 CAJ H1 H2 H3 CONECT CAJ 4 CAA CAL H4 H5 CONECT CAL 4 CAJ CAN H6 H7 CONECT CAN 4 CAL CAQ H8 H9 CONECT CAQ 4 CAN CAZ H10 H11 CONECT CAZ 3 CAQ OAF OAV CONECT OAF 1 CAZ CONECT OAV 2 CAZ CAT CONECT CAT 4 OAV CBB H12 H13 CONECT CBB 4 CAT OAY CAU H14 CONECT OAY 2 CBB CBA CONECT CBA 3 OAY OAG CAR CONECT OAG 1 CBA CONECT CAR 4 CBA CAO H15 H16 CONECT CAO 4 CAR CAM H17 H18 CONECT CAM 4 CAO CAK H19 H20 CONECT CAK 4 CAM CAB H21 H22 CONECT CAB 4 CAK H23 H24 H25 CONECT CAU 4 CBB OAX H26 H27 CONECT OAX 2 CAU PBD CONECT PBD 4 OAX OAI OAH OAW CONECT OAI 1 PBD CONECT OAH 2 PBD H28 CONECT OAW 2 PBD CAP CONECT CAP 4 OAW CAS H29 H30 CONECT CAS 4 CAP NBC H31 H32 CONECT NBC 4 CAS CAD CAE CAC CONECT CAD 4 NBC H33 H34 H35 CONECT CAE 4 NBC H36 H37 H38 CONECT CAC 4 NBC H39 H40 H41 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAN CONECT H9 1 CAN CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAT CONECT H13 1 CAT CONECT H14 1 CBB CONECT H15 1 CAR CONECT H16 1 CAR CONECT H17 1 CAO CONECT H18 1 CAO CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAK CONECT H22 1 CAK CONECT H23 1 CAB CONECT H24 1 CAB CONECT H25 1 CAB CONECT H26 1 CAU CONECT H27 1 CAU CONECT H28 1 OAH CONECT H29 1 CAP CONECT H30 1 CAP CONECT H31 1 CAS CONECT H32 1 CAS CONECT H33 1 CAD CONECT H34 1 CAD CONECT H35 1 CAD CONECT H36 1 CAE CONECT H37 1 CAE CONECT H38 1 CAE CONECT H39 1 CAC CONECT H40 1 CAC CONECT H41 1 CAC END HET HXG 71 HETSYN HXG (4R,7R)-7-(hexanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-ox HETSYN 2 HXG o-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide HETNAM HXG 1,2-dihexanoyl-sn-glycero-3-phosphocholine FORMUL HXG C20 H41 N1 O8 P1 1+ RESIDUE HXH 45 CONECT C1 4 N1 C2 C6 H1 CONECT N1 3 C1 C10 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 N1 C11 H10 H10A CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET HXH 45 HETNAM HXH (1S,2S,3R,6R)-6-[(4-phenoxybenzyl)amino]cyclohex-4-ene- HETNAM 2 HXH 1,2,3-triol FORMUL HXH C19 H21 N1 O4 RESIDUE HXJ 74 CONECT CAA 4 CAL H1 H2 H3 CONECT CAL 4 CAA CAO H4 H5 CONECT CAO 4 CAL CAQ H6 H7 CONECT CAQ 4 CAO CAN H8 H9 CONECT CAN 4 CAQ CAJ H10 H11 CONECT CAJ 3 CAN CAK H12 CONECT CAK 3 CAJ CBA H13 CONECT CBA 4 CAK OAH CBB H14 CONECT OAH 2 CBA H15 CONECT CBB 4 CBA NAW CAV H16 CONECT NAW 3 CBB CAZ H17 CONECT CAZ 3 NAW OAF CAT CONECT OAF 1 CAZ CONECT CAT 4 CAZ CAR H18 H19 CONECT CAR 4 CAT CAP H20 H21 CONECT CAP 4 CAR CAM H22 H23 CONECT CAM 4 CAP CAB H24 H25 CONECT CAB 4 CAM H26 H27 H28 CONECT CAV 4 CBB OAY H29 H30 CONECT OAY 2 CAV PBD CONECT PBD 4 OAY OAI OAG OAX CONECT OAI 2 PBD H31 CONECT OAG 1 PBD CONECT OAX 2 PBD CAS CONECT CAS 4 OAX CAU H32 H33 CONECT CAU 4 CAS NBC H34 H35 CONECT NBC 4 CAU CAD CAE CAC CONECT CAD 4 NBC H36 H37 H38 CONECT CAE 4 NBC H39 H40 H41 CONECT CAC 4 NBC H42 H43 H44 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAO CONECT H7 1 CAO CONECT H8 1 CAQ CONECT H9 1 CAQ CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAJ CONECT H13 1 CAK CONECT H14 1 CBA CONECT H15 1 OAH CONECT H16 1 CBB CONECT H17 1 NAW CONECT H18 1 CAT CONECT H19 1 CAT CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAM CONECT H25 1 CAM CONECT H26 1 CAB CONECT H27 1 CAB CONECT H28 1 CAB CONECT H29 1 CAV CONECT H30 1 CAV CONECT H31 1 OAI CONECT H32 1 CAS CONECT H33 1 CAS CONECT H34 1 CAU CONECT H35 1 CAU CONECT H36 1 CAD CONECT H37 1 CAD CONECT H38 1 CAD CONECT H39 1 CAE CONECT H40 1 CAE CONECT H41 1 CAE CONECT H42 1 CAC CONECT H43 1 CAC CONECT H44 1 CAC END HET HXJ 74 HETNAM HXJ 2-[[(E,2S,3R)-2-(hexanoylamino)-3-oxidanyl-dec-4-enoxy] HETNAM 2 HXJ -oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium FORMUL HXJ C21 H44 N2 O6 P1 1+ RESIDUE HXL 46 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N3 C6 CONECT N3 2 C4 C5 CONECT C5 3 N3 N4 C9 CONECT N4 3 C5 C6 HN4 CONECT C6 3 C4 N4 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 H8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O1 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O1 2 C12 C15 CONECT C15 3 O1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C18 N5 N6 CONECT N5 2 C21 HN5 CONECT N6 3 C21 HN61 HN62 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN5 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET HXL 46 HETSYN HXL 2-(4-{4-[AMINO(IMINO)METHYL]PHENOXY}PHENYL)-1H-BENZIMID HETSYN 2 HXL AZOLE-5-CARBOXIMIDAMIDE HETNAM HXL 2-(4-(4-CARBAMIMIDOYLPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZO HETNAM 2 HXL LE-6-CARBOXIMIDAMIDE FORMUL HXL C21 H18 N6 O1 RESIDUE HXP 35 CONECT C1 3 C2 C9A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 O10 C9A CONECT O10 2 C4A C5A CONECT C5A 3 O10 C5 C8A CONECT C5 3 C5A C6 H5 CONECT C6 3 C5 O6 C7 CONECT O6 2 C6 HO6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C5A C8 C9 CONECT C9 4 C8A C9A C1' H9 CONECT C9A 3 C1 C4A C9 CONECT C1' 4 C9 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 3 C2' O1' O2' CONECT O1' 1 C3' CONECT O2' 2 C3' HO2' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HO2' 1 O2' END HET HXP 35 HETNAM HXP 3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID FORMUL HXP C16 H14 O5 RESIDUE HXS 42 CONECT C1 3 C2 C H1 CONECT C2 3 C1 C3 O16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C C7 CONECT O16 2 C2 HO16 CONECT C 3 C1 C5 H CONECT C7 4 C5 C17 C8 H7 CONECT C17 4 C7 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C8 4 C7 C19 C9 H8 CONECT C19 4 C8 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 O15 C11 CONECT O15 2 C12 HO15 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO16 1 O16 CONECT H 1 C CONECT H7 1 C7 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HO15 1 O15 CONECT H11 1 C11 CONECT H10 1 C10 END HET HXS 42 HETNAM HXS 4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol FORMUL HXS C18 H22 O2 RESIDUE HXT 18 CONECT CAF 3 CAD CAJ H1 CONECT CAD 3 CAF CAC H2 CONECT CAC 3 CAD CAE H3 CONECT CAE 3 CAC CAG H4 CONECT CAG 3 CAE CAJ H5 CONECT CAJ 3 CAF CAG CAI CONECT CAI 3 CAJ OAA CAH CONECT OAA 1 CAI CONECT CAH 4 CAI OAB H6 H7 CONECT OAB 2 CAH H8 CONECT H1 1 CAF CONECT H2 1 CAD CONECT H3 1 CAC CONECT H4 1 CAE CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAH CONECT H8 1 OAB END HET HXT 18 HETSYN HXT 2-Hydroxyacetophenone HETNAM HXT 2-hydroxy-1-phenylethanone FORMUL HXT C8 H8 O2 RESIDUE HXX 16 CONECT C2 3 C3 C1 O2 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 CL2 CONECT O1' 1 C1' CONECT C1' 3 O1' O2' C1 CONECT O2' 2 C1' HO2' CONECT C1 3 C2 C6 C1' CONECT O2 2 C2 HO2 CONECT CL1 1 C3 CONECT CL2 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2' 1 O2' CONECT HO2 1 O2 END HET HXX 16 HETSYN HXX 3,6 dichlorosalicylic acid HETNAM HXX 3,6-dichloro-2-hydroxybenzoic acid FORMUL HXX C7 H4 Cl2 O3 RESIDUE HXY 27 CONECT C 3 BR C1 C10 CONECT N 3 C4 C5 C8 CONECT BR 1 C CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C9 CONECT C4 4 N C3 H4 H4A CONECT C5 4 N C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 N C7 H8 H8A CONECT C9 3 C3 C10 H9 CONECT C10 3 C C9 H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET HXY 27 HETNAM HXY 1-(4-bromobenzyl)pyrrolidine FORMUL HXY C11 H14 Br1 N1 RESIDUE HXZ 52 CONECT C1 4 C3 C4' H1A H1B CONECT N1 3 C2 C6 C1' CONECT O1 2 P1 P2 CONECT P1 4 O1 O10 O11 O5' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT P2 4 O1 O3 O8 O9 CONECT C3 4 C1 H3B H3A H3C CONECT N3 3 C2 C4 HN3 CONECT O3 2 P2 P3 CONECT P3 4 O3 O5 O6 O7 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT O5 2 P3 HO5 CONECT C6 3 N1 C5 H6 CONECT O6 1 P3 CONECT O7 2 P3 HO7 CONECT O8 2 P2 HO8 CONECT O9 1 P2 CONECT C1' 4 N1 C2' O4' H1' CONECT O10 1 P1 CONECT O11 2 P1 HO11 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C1 C3' O4' C5' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1 C5' CONECT C5M 4 C5 H5M H5MA H5MB CONECT H1A 1 C1 CONECT H3B 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H1' 1 C1' CONECT HO11 1 O11 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H1B 1 C1 CONECT H3C 1 C3 END HET HXZ 52 HETNAM HXZ 4'-ethylthymidine 5'-(tetrahydrogen triphosphate) FORMUL HXZ C12 H21 N2 O14 P3 RESIDUE HY0 73 CONECT C1 4 C2 C6 O8 H1 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 N9 H4 CONECT C5 4 C4 C6 O11 H5 CONECT C6 4 C1 C5 O18 H6 CONECT N7 3 C2 HN7 HN7A CONECT O8 2 C1 HO8 CONECT N9 3 C4 C10 HN9 CONECT C10 4 N9 H10 H10A H10B CONECT O11 2 C5 HO11 CONECT C12 4 C13 C17 O29 H12 CONECT C13 4 C12 O14 O18 H13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C19 H15 CONECT C16 4 C15 C17 O21 H16 CONECT C17 4 C12 C16 O22 H17 CONECT O18 2 C6 C13 CONECT C19 4 C15 O20 H19 H19A CONECT O20 2 C19 HO20 CONECT O21 2 C16 HO21 CONECT O22 2 C17 C23 CONECT C23 4 O22 C24 O28 O29 CONECT C24 4 C23 C25 O30 H24 CONECT C25 4 C24 C26 O31 H25 CONECT C26 4 C25 C27 O32 H26 CONECT C27 4 C26 O28 C33 H27 CONECT O28 2 C23 C27 CONECT O29 2 C12 C23 CONECT O30 2 C24 HO30 CONECT O31 2 C25 HO31 CONECT O32 2 C26 HO32 CONECT C33 4 C27 C34 N36 H33 CONECT C34 4 C33 O35 H34 H34A CONECT O35 2 C34 HO35 CONECT N36 3 C33 HN36 HN3A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HO8 1 O8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO20 1 O20 CONECT HO21 1 O21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO30 1 O30 CONECT HO31 1 O31 CONECT HO32 1 O32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HO35 1 O35 CONECT HN36 1 N36 CONECT HN3A 1 N36 END HET HY0 73 HETSYN HY0 (2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6 HETSYN 2 HY0 R)-3-azanyl-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy HETSYN 3 HY0 -6'-[(1S)-1-azanyl-2-hydroxy-ethyl]-6-(hydroxymethyl)sp HETSYN 4 HY0 iro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2, HETSYN 5 HY0 2'-oxane]-3',4',5',7-tetrol HETNAM HY0 HYGROMYCIN B VARIANT FORMUL HY0 C20 H37 N3 O13 RESIDUE HY1 17 CONECT C1' 3 C2' C6' CA CONECT C2' 3 C1' C3' H2 CONECT C3' 3 C2' C4' H3 CONECT C4' 3 C3' C5' H4 CONECT C5' 3 C4' C6' H5 CONECT C6' 3 C1' C5' H6 CONECT CA 4 C1' C HA1 HA2 CONECT C 3 CA O H CONECT O 1 C CONECT H2 1 C2' CONECT H3 1 C3' CONECT H4 1 C4' CONECT H5 1 C5' CONECT H6 1 C6' CONECT HA1 1 CA CONECT HA2 1 CA CONECT H 1 C END HET HY1 17 HETNAM HY1 PHENYLACETALDEHYDE FORMUL HY1 C8 H8 O1 RESIDUE HY2 83 CONECT C1 4 C1A C2D H1 H1B CONECT O2 2 C7 C12 CONECT C3 4 N4 C2D H3 H3A CONECT N4 3 C3 C1A C5D CONECT O5 1 C5D CONECT C7 3 O2 C6D C8D CONECT C9 3 C8D C9A H9 CONECT N10 3 C11 C9A HN10 CONECT C11 4 N10 C1A H11 H11A CONECT C12 4 O2 H12 H12A H12B CONECT C13 4 O13 C14 H13 H13A CONECT O13 2 C13 C8D CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 C21 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C20 C22 CONECT C1A 4 C1 N4 C11 H1A CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 N16 C20 H21 H21A CONECT C22 4 N19 C23 H22 H22A CONECT C23 4 C22 N24 H23 H23A CONECT N24 3 C23 C25 C36 CONECT C25 3 N24 O25 C26 CONECT O25 1 C25 CONECT C26 3 C25 C27 C34 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C2D 4 C1 C3 H2D H2DA CONECT C30 3 C29 C31 C34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C35 H33 CONECT C34 3 C26 C30 C35 CONECT C35 3 C33 C34 C36 CONECT C36 3 N24 C35 O36 CONECT O36 1 C36 CONECT C5A 3 C5D C6D C9A CONECT C5D 3 N4 O5 C5A CONECT C6D 3 C7 C5A H6D CONECT C8D 3 C7 C9 O13 CONECT C9A 3 C9 N10 C5A CONECT H6D 1 C6D CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1A CONECT H1B 1 C1 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H3A 1 C3 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H11A 1 C11 END HET HY2 83 HETNAM HY2 2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hex HETNAM 2 HY2 ahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}pro HETNAM 3 HY2 pyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3( HETNAM 4 HY2 2H)-dione FORMUL HY2 C34 H39 N5 O5 RESIDUE HY3 18 CONECT C1 3 O1 C2 OXT CONECT O1 1 C1 CONECT N1 3 C2 C5 H CONECT C2 4 C1 N1 C3 HN CONECT C3 4 C2 C4 O2 HB CONECT C4 4 C3 C5 HG HGA CONECT C5 4 N1 C4 HD HDA CONECT O2 2 C3 HO1 CONECT OXT 2 C1 HXT CONECT H 1 N1 CONECT HN 1 C2 CONECT HB 1 C3 CONECT HG 1 C4 CONECT HGA 1 C4 CONECT HD 1 C5 CONECT HDA 1 C5 CONECT HO1 1 O2 CONECT HXT 1 OXT END HET HY3 18 HETSYN HY3 (2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid HETNAM HY3 3-HYDROXYPROLINE FORMUL HY3 C5 H9 N1 O3 RESIDUE HY4 51 CONECT O11 1 P13 CONECT P13 4 O11 C3 O5 O14 CONECT C3 4 P13 C2 H2 H3 CONECT C2 4 C3 C1 H4 H5 CONECT C1 4 C2 H6 H7 H8 CONECT O5 2 P13 C6 CONECT C6 4 O5 C7 H9 H10 CONECT C7 4 C6 O50 C8 H11 CONECT O50 2 C7 C33 CONECT C33 4 O50 C30 H12 H13 CONECT C30 4 C33 C31 H14 H15 CONECT C31 4 C30 C32 H16 H17 CONECT C32 4 C31 H18 H19 H20 CONECT C8 4 C7 O9 H21 H22 CONECT O9 2 C8 C26 CONECT C26 4 O9 C27 H23 H24 CONECT C27 4 C26 C28 H25 H26 CONECT C28 4 C27 C29 H27 H28 CONECT C29 4 C28 H29 H30 H31 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C33 CONECT H13 1 C33 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C32 CONECT H19 1 C32 CONECT H20 1 C32 CONECT H21 1 C8 CONECT H22 1 C8 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C28 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C29 CONECT H31 1 C29 CONECT O14 2 P13 H1 CONECT H1 1 O14 END HET HY4 51 HETNAM HY4 (2R)-2,3-dibutoxypropyl hydrogen (S)-propylphosphonate FORMUL HY4 C14 H31 O5 P1 RESIDUE HY7 40 CONECT C5 4 C6 N2 H51C H52C CONECT C6 4 C5 N3 H61C H62C CONECT N3 3 C6 C7 C8 CONECT C7 4 N3 H71C H72C H73C CONECT C8 4 N3 C9 H81C H82C CONECT C9 4 C8 N2 H91C H92C CONECT N2 3 C5 C9 C4 CONECT C4 4 N2 C3 H41C H42C CONECT C3 3 C4 N4 N1 CONECT N4 2 C3 C10 CONECT C10 3 N4 C11 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 BR1 C14 CONECT BR1 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 O2 CONECT O2 2 C16 C1 CONECT C1 3 C10 O2 C2 CONECT C2 3 C1 O1 N1 CONECT O1 1 C2 CONECT N1 3 C3 C2 H1 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 END HET HY7 40 HETNAM HY7 8-BROMANYL-2-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3H-[1]BEN HETNAM 2 HY7 ZOFURO[3,2-D]PYRIMIDIN-4-ONE FORMUL HY7 C16 H17 Br1 N4 O2 RESIDUE HYA 19 CONECT C1 3 C2 N O1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 H41 H42 CONECT N 2 C1 O CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O 2 N HO CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO 1 O END HET HYA 19 HETNAM HYA 2,3,4,N-TETRAHYDROXY-BUTYRIMIDIC ACID FORMUL HYA C4 H9 N1 O5 RESIDUE HYB 82 CONECT S1 4 O2 O3 C36 C38 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C35 CONECT C8 3 C7 C9 C13 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O14 2 C15 HO4 CONECT C15 4 O14 C17 H151 H152 CONECT N16 3 C17 C27 HN6 CONECT C17 4 C15 N16 C18 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT N25 3 C26 C32 HN5 CONECT C26 4 N25 C27 C29 H26 CONECT C27 3 N16 C26 O28 CONECT O28 1 C27 CONECT C29 4 C26 C30 C31 H29 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 3 N25 O33 C34 CONECT O33 1 C32 CONECT C34 4 C32 C35 C36 H34 CONECT C35 4 C7 C34 H351 H352 CONECT C36 4 S1 C34 H361 H362 CONECT C37 4 C38 H371 H372 H373 CONECT C38 4 S1 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO4 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN6 1 N16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN5 1 N25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET HYB 82 HETNAM HYB [2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-Y HETNAM 2 HYB L-PROPIONYL-VALINYL]-PHENYLALANINOL FORMUL HYB C32 H42 N2 O5 S1 RESIDUE HYC 100 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C21 H161 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO7 CONECT C18 4 C13 H181 H182 H183 CONECT C21 4 C16 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C36 H281 H282 CONECT C31 4 C32 O34 N49 H31 CONECT C32 4 C31 O32 C33 H32 CONECT O32 2 C32 HO21 CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 HO31 CONECT C34 4 C33 O34 C35 H34 CONECT O34 2 C31 C34 CONECT C35 4 C34 O35 H351 H352 CONECT O35 2 C35 C36 CONECT C36 3 C28 O35 O36 CONECT O36 1 C36 CONECT N41 2 C42 C46 CONECT C42 3 N41 N43 H42 CONECT N43 2 C42 C44 CONECT C44 3 N43 C45 N49 CONECT C45 3 C44 C46 N47 CONECT C46 3 N41 C45 N46 CONECT N46 3 C46 HN41 HN42 CONECT N47 2 C45 C48 CONECT C48 3 N47 N49 H48 CONECT N49 3 C31 C44 C48 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H17 1 C17 CONECT HO7 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HO21 1 O32 CONECT H33 1 C33 CONECT HO31 1 O33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H42 1 C42 CONECT HN41 1 N46 CONECT HN42 1 N46 CONECT H48 1 C48 END HET HYC 100 HETSYN HYC EM-1745 HETNAM HYC O5'-[9-(3,17B-DIHYDROXY-1,3,5(10)-ESTRATRIEN-16B-YL)-NO HETNAM 2 HYC NANOYL]ADENOSINE FORMUL HYC C37 H51 N5 O7 RESIDUE HYD 2 CONECT O 1 H CONECT H 1 O END HET HYD 2 HETNAM HYD HYDROXY GROUP FORMUL HYD H1 O1 1- RESIDUE HYE 44 CONECT C1 4 C2 O21 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C19 H3 CONECT C4 4 C3 C6 C7 O5 CONECT C6 4 C4 H6 H6A H6B CONECT O21 2 C1 HO21 CONECT C19 3 C3 O20 N18 CONECT O20 1 C19 CONECT N18 3 C19 C7 HN18 CONECT C7 4 C4 N18 C16 C8 CONECT C16 3 C7 O17 H16 CONECT O17 1 C16 CONECT C8 4 C7 O15 C9 H8 CONECT O15 2 C8 HO15 CONECT C9 4 C8 C14 C10 H9 CONECT C14 4 C9 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT O5 2 C4 HO5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO21 1 O21 CONECT HN18 1 N18 CONECT H16 1 C16 CONECT H8 1 C8 CONECT HO15 1 O15 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO5 1 O5 END HET HYE 44 HETNAM HYE (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methy HETNAM 2 HYE l]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidi HETNAM 3 HYE ne-2-carbaldehyde FORMUL HYE C15 H23 N1 O5 RESIDUE HYF 91 CONECT C1 3 C37 C38 C39 CONECT C2 4 C10 H021 H022 H023 CONECT C3 4 C10 H031 H032 H033 CONECT C4 4 C5 H041 H042 H043 CONECT C5 4 C4 C6 C7 H051 CONECT C6 4 C5 H061 H062 H063 CONECT C7 3 C5 O8 C27 CONECT O8 1 C7 CONECT C9 3 C10 C11 H091 CONECT C10 3 C2 C3 C9 CONECT C11 4 C9 C33 H111 H112 CONECT C12 4 C34 H121 H122 H123 CONECT C13 4 C15 H131 H132 H133 CONECT C14 4 C15 H141 H142 H143 CONECT C15 3 C13 C14 C16 CONECT C16 3 C15 C17 H161 CONECT C17 4 C16 C31 H171 H172 CONECT C18 3 O19 C27 C31 CONECT O19 1 C18 CONECT O20 1 C30 CONECT O21 2 C28 H211 CONECT C22 4 C24 H221 H222 H223 CONECT C23 4 C24 H231 H232 H233 CONECT C24 3 C22 C23 C25 CONECT C25 3 C24 C26 H251 CONECT C26 4 C25 C29 H261 H262 CONECT C27 4 C7 C18 C28 C34 CONECT C28 3 O21 C27 C29 CONECT C29 3 C26 C28 C30 CONECT C30 3 O20 C29 C31 CONECT C31 4 C17 C18 C30 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C11 C32 C34 H331 CONECT C34 4 C12 C27 C33 C35 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C1 C36 H371 CONECT C38 4 C1 H381 H382 H383 CONECT C39 4 C1 H391 H392 H393 CONECT H021 1 C2 CONECT H022 1 C2 CONECT H023 1 C2 CONECT H031 1 C3 CONECT H032 1 C3 CONECT H033 1 C3 CONECT H041 1 C4 CONECT H042 1 C4 CONECT H043 1 C4 CONECT H051 1 C5 CONECT H061 1 C6 CONECT H062 1 C6 CONECT H063 1 C6 CONECT H091 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET HYF 91 HETSYN HYF HYPERFORIN HETNAM HYF 4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL-BU HETNAM 2 HYF T-2-ENYL)-6-(4-METHYL-PENT-3-ENYL)-BICYCLO[3.3.1]NON-3- HETNAM 3 HYF ENE-2,9-DIONE FORMUL HYF C35 H52 O4 RESIDUE HYG 73 CONECT C1 4 C2 C6 O8 H1 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 N9 H4 CONECT C5 4 C4 C6 O11 H5 CONECT C6 4 C1 C5 O18 H6 CONECT N7 3 C2 H71 H72 CONECT O8 2 C1 H8 CONECT N9 3 C4 C10 H9 CONECT C10 4 N9 H101 H102 H103 CONECT O11 2 C5 H11 CONECT C12 4 C13 C17 O29 H12 CONECT C13 4 C12 O14 O18 H13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C19 H15 CONECT C16 4 C15 C17 O21 H16 CONECT C17 4 C12 C16 O22 H17 CONECT O18 2 C6 C13 CONECT C19 4 C15 O20 H191 H192 CONECT O20 2 C19 H20 CONECT O21 2 C16 H21 CONECT O22 2 C17 C23 CONECT C23 4 O22 C24 O28 O29 CONECT C24 4 C23 C25 O30 H24 CONECT C25 4 C24 C26 O31 H25 CONECT C26 4 C25 C27 O32 H26 CONECT C27 4 C26 O28 C33 H27 CONECT O28 2 C23 C27 CONECT O29 2 C12 C23 CONECT O30 2 C24 H30 CONECT O31 2 C25 H31 CONECT O32 2 C26 H32 CONECT C33 4 C27 C34 N36 H33 CONECT C34 4 C33 O35 H341 H342 CONECT O35 2 C34 H35 CONECT N36 3 C33 H361 H362 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H8 1 O8 CONECT H9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 CONECT H21 1 O21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 O30 CONECT H31 1 O31 CONECT H32 1 O32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 O35 CONECT H361 1 N36 CONECT H362 1 N36 END HET HYG 73 HETSYN HYG HYGROMIX, ANTIHELMYCIN, HYDROMYCIN B, DESTOMYSIN, ANTIB HETSYN 2 HYG IOTIC A-396-II HETNAM HYG HYGROMYCIN B FORMUL HYG C20 H37 N3 O13 RESIDUE HYH 22 CONECT O1 1 C5 CONECT C5 3 O1 N C4 CONECT N 3 C5 H1 H2 CONECT C4 4 C5 O C3 H3 CONECT O 2 C4 H4 CONECT C3 4 C4 C2 H5 H6 CONECT C2 4 C3 C1 H7 H8 CONECT C1 4 C2 C H9 H10 CONECT C 4 C1 H11 H12 H13 CONECT H1 1 N CONECT H2 1 N CONECT H3 1 C4 CONECT H4 1 O CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C CONECT H12 1 C CONECT H13 1 C END HET HYH 22 HETNAM HYH (2R)-2-hydroxyhexanamide FORMUL HYH C6 H13 N1 O2 RESIDUE HYI 33 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1A HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG C5 CONECT C5 4 SD C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 3 C3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 O1 HN1 CONECT O1 2 N1 HO1 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN1A 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT HO1 1 O1 END HET HYI 33 HETNAM HYI (2S)-2-AMINO-4-[(2R,3R)-2,3-DIHYDROXY-3-N-HYDROXYCARBAM HETNAM 2 HYI OYL-PROPYLMERCAPTO]BUTYRIC ACID FORMUL HYI C8 H16 N2 O6 S1 RESIDUE HYM 29 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAH 4 CAI NAG HAH1 HAH2 CONECT NAG 3 CAH CAF HAG CONECT CAF 3 NAG OAK CAD CONECT OAK 1 CAF CONECT CAD 3 CAF NAC CAE CONECT NAC 3 CAD CAA HAC CONECT CAA 3 NAC CLA CAB CONECT CLA 1 CAA CONECT CAB 3 CAA CLB CAE CONECT CLB 1 CAB CONECT CAE 3 CAD CAB CAJ CONECT CAJ 3 CAI CAE CAL CONECT CAL 3 CAJ NAP CAM CONECT NAP 3 CAL CAO HAP CONECT CAM 3 CAL OAR NAN CONECT OAR 1 CAM CONECT NAN 2 CAM CAO CONECT CAO 3 NAP NAN NAQ CONECT NAQ 3 CAO HAQ1 HAQ2 CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG 1 NAG CONECT HAC 1 NAC CONECT HAP 1 NAP CONECT HAQ1 1 NAQ CONECT HAQ2 1 NAQ END HET HYM 29 HETNAM HYM (4Z)-4-(2-AMINO-5-OXO-3,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE HETNAM 2 HYM )-2,3-DICHLORO-4,5,6,7-TETRAHYDROPYRROLO[2,3-C]AZEPIN-8 HETNAM 3 HYM (1H)-ONE FORMUL HYM C11 H9 Cl2 N5 O2 RESIDUE HYN 11 CONECT O 1 C CONECT C 3 O C1 N1 CONECT C1 4 C N H1 H1A CONECT N 3 C1 C2 HN CONECT N1 3 C C2 HN1 CONECT C2 3 N N1 O1 CONECT O1 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN 1 N CONECT HN1 1 N1 END HET HYN 11 HETSYN HYN Hydantoin HETNAM HYN imidazolidine-2,4-dione FORMUL HYN C3 H4 N2 O2 RESIDUE HYP 18 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD OD1 HG CONECT CD 4 N CG HD22 HD23 CONECT OD1 2 CG HD1 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD22 1 CD CONECT HD23 1 CD CONECT HD1 1 OD1 CONECT HXT 1 OXT END HET HYP 18 HETSYN HYP HYDROXYPROLINE HETNAM HYP 4-HYDROXYPROLINE FORMUL HYP C5 H9 N1 O3 RESIDUE HYQ 44 CONECT C1 4 C4 C2 C3 H1 CONECT C4 3 C1 O10 N9 CONECT O10 1 C4 CONECT N9 3 C4 C14 C6 CONECT C14 3 N9 C16 C15 CONECT C16 3 C14 C19 H16 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 N23 C17 CONECT N23 3 C20 O26 O25 CONECT O26 1 N23 CONECT O25 1 N23 CONECT C17 3 C20 C21 C15 CONECT C21 3 C17 C24 H21 CONECT C24 3 C21 C22 H24 CONECT C22 3 C24 C18 H22 CONECT C18 3 C22 C15 H18 CONECT C15 3 C14 C17 C18 CONECT C6 3 N9 O13 C2 CONECT O13 1 C6 CONECT C2 4 C1 C6 C5 H2 CONECT C5 4 C2 C12 C11 H5 CONECT C12 4 C5 C8 H121 H122 CONECT C8 4 C12 C3 H81 H82 CONECT C3 4 C1 C8 C7 H3 CONECT C7 4 C3 C11 H71 H72 CONECT C11 4 C5 C7 H111 H112 CONECT H1 1 C1 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 END HET HYQ 44 HETSYN HYQ (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2 HETSYN 2 HYQ -(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2 HETSYN 3 HYQ H)-DIONE HETNAM HYQ REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-N HETNAM 2 HYQ APHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE FORMUL HYQ C20 H18 N2 O4 RESIDUE HYZ 60 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT N6 3 C15 HN6 HN6A CONECT C7 4 C4 N1 H7 H7A CONECT C8 3 C9 N2 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 N1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N3 CONECT C14 3 C9 C13 H14 CONECT C15 3 N6 C16 N4 CONECT C16 3 C15 C19 C17 CONECT C19 4 C16 N7 H19 H19A CONECT C20 4 C21 C24 H20 H20A CONECT C21 4 C20 N8 H21 H21A CONECT C22 4 N8 C23 H22 H22A CONECT C24 4 C20 C23 H24 H24A CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 F1 CONECT F1 1 C6 CONECT N1 3 C7 C10 N2 CONECT N2 2 C8 N1 CONECT N3 3 C13 C17 HN3 CONECT N4 2 C15 C18 CONECT C17 3 C16 N3 N5 CONECT N5 2 C17 C18 CONECT C18 3 N4 N5 H18 CONECT N7 3 C19 N8 HN7 CONECT N8 3 C21 C22 N7 CONECT C23 4 C22 C24 H23 H23A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H18 1 C18 CONECT HN7 1 N7 CONECT H23 1 C23 CONECT H23A 1 C23 END HET HYZ 60 HETNAM HYZ N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1- HETNAM 2 HYZ ylamino)methyl]pyrimidine-4,6-diamine FORMUL HYZ C24 H27 F1 N8 RESIDUE HZ1 144 CONECT C1 4 C2 C5 C10 H1 CONECT O1 2 C2 C13 CONECT C2 4 C1 O1 C3 H2 CONECT O2 1 C13 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C21 CONECT C4 4 C3 C5 C26 H4 CONECT O4 1 C21 CONECT C5 4 C1 C4 C6 H5 CONECT O5 2 C6 C12 CONECT C6 4 C5 O5 C7 H6 CONECT O6 2 C7 HO6 CONECT C7 4 C6 O6 C8 C11 CONECT O7 2 C8 C27 CONECT C8 4 C7 O7 C9 H8 CONECT O8 1 C27 CONECT C9 4 C8 C10 H9 H9A CONECT O9 2 C10 C32 CONECT C10 4 C1 C9 O9 C31 CONECT O10 1 C32 CONECT C11 4 C7 O11 C12 C34 CONECT O11 2 C11 HO11 CONECT C12 3 O5 C11 O12 CONECT O12 1 C12 CONECT C13 3 O1 O2 C14 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT C21 3 O3 O4 C22 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H23 H23A H23B CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C4 H26 H26A H26B CONECT C27 3 O7 O8 C28 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C56 H30 H30A CONECT C31 4 C10 H31 H31A H31B CONECT C32 3 O9 O10 C33 CONECT C33 4 C32 H33 H33A H33B CONECT C34 4 C11 H34 H34A H34B CONECT C40 4 C41 H40 H40A H40B CONECT C41 4 C40 C42 C43 O44 CONECT C42 4 C41 H42 H42A H42B CONECT C43 4 C41 H43 H43A H43B CONECT O44 2 C41 C45 CONECT C45 3 O44 O46 N47 CONECT O46 1 C45 CONECT N47 3 C45 C48 HN47 CONECT C48 4 N47 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C51 C53 H52 H52A CONECT C53 4 C52 C54 H53 H53A CONECT C54 3 C53 C55 C59 CONECT C55 3 C54 C56 H55 CONECT C56 3 C30 C55 C57 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C54 C58 O60 CONECT O60 2 C59 HO60 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO11 1 O11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT HN47 1 N47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H55 1 C55 CONECT H57 1 C57 CONECT H58 1 C58 CONECT HO60 1 O60 CONECT H4 1 C4 CONECT H5 1 C5 END HET HZ1 144 HETNAM HZ1 (3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)-4-{[4 HETNAM 2 HZ1 -(3-{6-[(tert-butoxycarbonyl)amino]hexyl}-4-hydroxyphen HETNAM 3 HZ1 yl)butanoyl]oxy}-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z HETNAM 4 HZ1 )-2-methylbut-2-enoyl]oxy}-2-oxododecahydroazuleno[4,5- HETNAM 5 HZ1 b]furan-7-yl octanoate FORMUL HZ1 C51 H77 N1 O15 RESIDUE HZ3 47 CONECT CAK 3 CAG CAX HAK CONECT CAG 3 CAK CAV HAG CONECT CAV 3 CAG OAC CAH CONECT OAC 2 CAV HOAC CONECT CAH 3 CAV CAL HAH CONECT CAL 3 CAH CAX HAL CONECT CAX 3 CAK CAL CAR CONECT CAR 3 CAX CBB CAS CONECT CBB 4 CAR OAQ CAT HBB CONECT OAQ 2 CBB CBC CONECT CAT 3 CBB CAZ CAU CONECT CAZ 3 CAT OAO OAE CONECT OAO 2 CAZ CAA CONECT CAA 4 OAO HAA1 HAA2 HAA3 CONECT OAE 1 CAZ CONECT CAU 3 CAT CBA CBC CONECT CBA 3 CAU OAP OAF CONECT OAP 2 CBA CAB CONECT CAB 4 OAP HAB1 HAB2 HAB3 CONECT OAF 1 CBA CONECT CBC 4 OAQ CAU CAS HBC CONECT CAS 3 CAR CBC CAY CONECT CAY 3 CAS CAM CAN CONECT CAM 3 CAY CAI HAM CONECT CAI 3 CAM CAW HAI CONECT CAW 3 CAI OAD CAJ CONECT OAD 2 CAW HOAD CONECT CAJ 3 CAW CAN HAJ CONECT CAN 3 CAY CAJ HAN CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HOAC 1 OAC CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HBB 1 CBB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBC 1 CBC CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HOAD 1 OAD CONECT HAJ 1 CAJ CONECT HAN 1 CAN END HET HZ3 47 HETNAM HZ3 dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[ HETNAM 2 HZ3 2.2.1]hepta-2,5-diene-2,3-dicarboxylate FORMUL HZ3 C22 H18 O7 RESIDUE HZH 27 CONECT F2 1 C11 CONECT C11 4 F2 F1 F3 C10 CONECT F1 1 C11 CONECT F3 1 C11 CONECT C10 3 C11 O1 C9 CONECT O1 1 C10 CONECT C9 4 C10 S H9 H9A CONECT S 2 C9 C8 CONECT C8 4 S C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 3 C7 C4 C5 CONECT C4 3 C6 C2 H4 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C3 H1 CONECT C3 3 C1 C5 H3 CONECT C5 3 C6 C3 H5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 END HET HZH 27 HETSYN HZH 3-phenethylthio-1,1,1-trifluoropropan-2-one, PETFP HETNAM HZH 1,1,1-trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one FORMUL HZH C11 H11 F3 O1 S1 RESIDUE HZN 6 CONECT N2 3 N1 H1 H2 CONECT N1 3 N2 H3 H4 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 N1 END HET HZN 6 HETNAM HZN hydrazine FORMUL HZN H4 N2 RESIDUE HZP 18 CONECT OXT 2 C HXT CONECT N 3 CA CD HN CONECT CA 4 N C CB HA CONECT C 3 OXT CA O CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD OD1 HG CONECT CD 4 N CG HD HDA CONECT OD1 2 CG HOD1 CONECT HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HOD1 1 OD1 END HET HZP 18 HETNAM HZP (4S)-4-hydroxy-L-proline FORMUL HZP C5 H9 N1 O3 RESIDUE I 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 C2 END HET I 36 HETNAM I INOSINIC ACID FORMUL I C10 H13 N4 O8 P1 RESIDUE I01 63 CONECT F96 1 C76 CONECT C76 3 F96 C75 C71 CONECT C75 3 C76 O95 C74 CONECT O95 2 C75 C98 CONECT C98 4 O95 H981 H982 H983 CONECT C74 3 C75 C73 H74 CONECT C73 3 C74 C72 H73 CONECT C72 3 C73 O92 C71 CONECT O92 2 C72 H92 CONECT C71 3 C76 C72 C61 CONECT C61 3 C71 O62 C54 CONECT O62 1 C61 CONECT C54 3 C61 C55 C53 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 C51 H52 CONECT C51 3 C56 C52 C42 CONECT C42 3 C51 O43 O41 CONECT O43 1 C42 CONECT O41 2 C42 C37 CONECT C37 4 O41 C36 C31 H37 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 N33 H341 H342 CONECT N33 3 C34 C32 H33 CONECT C32 4 N33 C31 H321 H322 CONECT C31 4 C37 C32 N23 H31 CONECT N23 3 C31 C21 H23 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H74 1 C74 CONECT H73 1 C73 CONECT H92 1 O92 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H37 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 N33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 END HET I01 63 HETNAM I01 (4R)-4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOIC A HETNAM 2 I01 CID (3R)-3-[(PYRIDINE-4-CARBONYL)AMINO]-AZEPAN-4-YL EST HETNAM 3 I01 ER FORMUL I01 C27 H26 F1 N3 O6 RESIDUE I02 69 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F1 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 N1 C17 H7 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 O1 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C29 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N2 CONECT C14 3 C9 C13 H14 CONECT N2 3 C13 S1 C16 CONECT S1 4 N2 C15 O2 O3 CONECT C15 4 S1 H151 H152 H153 CONECT C16 4 N2 H161 H162 H163 CONECT O1 1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C17 4 C7 H171 H172 H173 CONECT F1 1 C5 CONECT C20 4 N3 C21 C22 C30 CONECT N3 3 C20 HN31 HN32 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C26 H221 H222 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C22 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT N35 2 N4 C30 CONECT N4 2 N35 C29 CONECT C29 3 C11 N4 O4 CONECT O4 2 C29 C30 CONECT C30 3 C20 N35 O4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 END HET I02 69 HETNAM I02 3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIA HETNAM 2 I02 ZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(ME HETNAM 3 I02 THYLSULFONYL)AMINO]BENZAMIDE FORMUL I02 C28 H30 F1 N5 O4 S1 RESIDUE I03 71 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F1 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 N1 C17 H7 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 O1 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N2 CONECT C14 3 C9 C13 H14 CONECT N2 3 C13 S1 C16 CONECT S1 4 N2 C15 O2 O3 CONECT C15 4 S1 H151 H152 H153 CONECT C16 4 N2 H161 H162 H163 CONECT O1 1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C17 4 C7 H171 H172 H173 CONECT F1 1 C5 CONECT C18 3 C11 O4 O5 CONECT O4 2 C18 C19 CONECT O5 1 C18 CONECT C19 4 O4 C20 H191 H192 CONECT C20 4 C19 N3 C21 C22 CONECT N3 3 C20 HN31 HN32 CONECT C21 4 C20 O6 H211 H212 CONECT C22 4 C20 C26 H221 H222 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C22 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O6 2 C21 HO6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT HO6 1 O6 END HET I03 71 HETSYN I03 N-[1-BENZYL-2-HYDROXY-1-(HYDROXYMETHYL)ETHYL]-N'-{[(1R) HETSYN 2 I03 -1-(4-FLUOROPHENYL)ETHYL]-5-[N-METHYL-N-(METHYLSULFONYL HETSYN 3 I03 )AMINO]}ISOPHTHALIMIDE HETNAM I03 (2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FL HETNAM 2 I03 UOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFON HETNAM 3 I03 YL)AMINO]BENZOATE FORMUL I03 C28 H32 F1 N3 O6 S1 RESIDUE I04 64 CONECT F96 1 C76 CONECT C76 3 F96 C75 C71 CONECT C75 3 C76 O95 C74 CONECT O95 2 C75 C98 CONECT C98 4 O95 H981 H982 H983 CONECT C74 3 C75 C73 H74 CONECT C73 3 C74 C72 H73 CONECT C72 3 C73 O92 C71 CONECT O92 2 C72 H92 CONECT C71 3 C76 C72 C61 CONECT C61 3 C71 O62 C54 CONECT O62 1 C61 CONECT C54 3 C61 C55 C53 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 C51 H52 CONECT C51 3 C56 C52 C42 CONECT C42 3 C51 O43 N41 CONECT O43 1 C42 CONECT N41 3 C42 C37 H41 CONECT C37 4 N41 C36 C31 H37 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 N33 H341 H342 CONECT N33 3 C34 C32 H33 CONECT C32 4 N33 C31 H321 H322 CONECT C31 4 C37 C32 N23 H31 CONECT N23 3 C31 C21 H23 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H74 1 C74 CONECT H73 1 C73 CONECT H92 1 O92 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H41 1 N41 CONECT H37 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 N33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 END HET I04 64 HETNAM I04 N-{(3R,4R)-4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)- HETNAM 2 I04 BENZOYLAMINO]-AZEPAN-3-YL}ISONICOTINAMIDE FORMUL I04 C27 H27 F1 N4 O5 RESIDUE I05 64 CONECT F96 1 C76 CONECT C76 3 F96 C75 C71 CONECT C75 3 C76 O95 C74 CONECT O95 2 C75 C97 CONECT C97 4 O95 H971 H972 H973 CONECT C74 3 C75 C73 H74 CONECT C73 3 C74 C72 H73 CONECT C72 3 C73 O92 C71 CONECT O92 2 C72 H92 CONECT C71 3 C76 C72 C61 CONECT C61 3 C71 O62 C54 CONECT O62 1 C61 CONECT C54 3 C61 C55 C53 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 C51 H52 CONECT C51 3 C56 C52 C42 CONECT C42 4 C51 O41 H421 H422 CONECT O41 2 C42 C37 CONECT C37 4 O41 C36 C31 H37 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 N33 H341 H342 CONECT N33 3 C34 C32 H33 CONECT C32 4 N33 C31 H321 H322 CONECT C31 4 C37 C32 N23 H31 CONECT N23 3 C31 C21 H23 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H74 1 C74 CONECT H73 1 C73 CONECT H92 1 O92 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H37 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 N33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 END HET I05 64 HETNAM I05 (3R,4R)-N-{4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)- HETNAM 2 I05 BENZYLOXY]-AZEPAN-3-YL}-ISONICOTINAMIDE FORMUL I05 C27 H28 F1 N3 O5 RESIDUE I06 34 CONECT C7 3 C8 C12 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 H111 CONECT C12 3 C7 C11 H121 CONECT C13 3 C9 O13 N14 CONECT O13 1 C13 CONECT N14 3 C13 N15 CA CONECT N15 3 N14 C16 H15 CONECT C16 3 C10 N15 O16 CONECT O16 1 C16 CONECT CA 4 N14 CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ HE11 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 HZ1 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H15 1 N15 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE2 CONECT HZ1 1 CZ END HET I06 34 HETNAM I06 2-PHENETHYL-2,3-DIHYDRO-PHTHALAZINE-1,4-DIONE FORMUL I06 C16 H14 N2 O2 RESIDUE I08 64 CONECT F96 1 C76 CONECT C76 3 F96 C75 C71 CONECT C75 3 C76 O95 C74 CONECT O95 2 C75 C98 CONECT C98 4 O95 H981 H982 H983 CONECT C74 3 C75 C73 H74 CONECT C73 3 C74 C72 H73 CONECT C72 3 C73 O92 C71 CONECT O92 2 C72 H92 CONECT C71 3 C76 C72 C61 CONECT C61 3 C71 O62 C54 CONECT O62 1 C61 CONECT C54 3 C61 C55 C53 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 C51 H52 CONECT C51 3 C56 C52 C42 CONECT C42 3 C51 C41 H42 CONECT C41 3 C42 C37 H41 CONECT C37 4 C41 C36 C31 H37 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 N33 H341 H342 CONECT N33 3 C34 C32 H33 CONECT C32 4 N33 C31 H321 H322 CONECT C31 4 C37 C32 N23 H31 CONECT N23 3 C31 C21 H23 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H74 1 C74 CONECT H73 1 C73 CONECT H92 1 O92 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H37 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 N33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 END HET I08 64 HETNAM I08 (3R,4S)-N-(4-{TRANS-2-[4-(2-FLUORO-6-HYDROXY-3-METHOXY- HETNAM 2 I08 BENZOYL)-PHENYL]-VINYL}-AZEPAN-3-YL)-ISONICOTINAMIDE FORMUL I08 C28 H28 F1 N3 O4 RESIDUE I09 68 CONECT C1 4 C10 N1 C2 H1 CONECT C10 3 C1 N11 O10 CONECT N11 3 C10 C12 H2 CONECT C12 4 N11 C13 H3 H4 CONECT C13 4 C12 C14 H5 H6 CONECT C14 4 C13 O14 C15 H7 CONECT O14 2 C14 H8 CONECT C15 4 C14 O15 H9 H10 CONECT O15 2 C15 H11 CONECT O10 1 C10 CONECT N1 3 C1 C4 H12 CONECT C2 4 C1 C21 C3 H14 CONECT C21 3 C2 C26 C22 CONECT C26 3 C21 C25 H15 CONECT C25 3 C26 C24 H16 CONECT C22 3 C21 C23 H17 CONECT C23 3 C22 CL2 C24 CONECT CL2 1 C23 CONECT C24 3 C25 C23 H18 CONECT C3 4 C2 C37 C31 C4 CONECT C37 2 C3 N37 CONECT N37 1 C37 CONECT C31 3 C3 C32 C36 CONECT C32 3 C31 C33 H19 CONECT C33 3 C32 C34 H20 CONECT C36 3 C31 C35 H21 CONECT C35 3 C36 C34 H22 CONECT C34 3 C33 C35 CL3 CONECT CL3 1 C34 CONECT C4 4 N1 C3 C41 H23 CONECT C41 4 C4 C42 H24 H25 CONECT C42 4 C41 C45 C44 C43 CONECT C45 4 C42 H26 H27 H28 CONECT C44 4 C42 H29 H30 H31 CONECT C43 4 C42 H32 H33 H34 CONECT H1 1 C1 CONECT H2 1 N11 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 O14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 O15 CONECT H12 1 N1 CONECT H14 1 C2 CONECT H15 1 C26 CONECT H16 1 C25 CONECT H17 1 C22 CONECT H18 1 C24 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C36 CONECT H22 1 C35 CONECT H23 1 C4 CONECT H24 1 C41 CONECT H25 1 C41 CONECT H26 1 C45 CONECT H27 1 C45 CONECT H28 1 C45 CONECT H29 1 C44 CONECT H30 1 C44 CONECT H31 1 C44 CONECT H32 1 C43 CONECT H33 1 C43 CONECT H34 1 C43 END HET I09 68 HETNAM I09 (3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyan HETNAM 2 I09 o-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D- HETNAM 3 I09 prolinamide FORMUL I09 C27 H33 Cl2 N3 O3 RESIDUE I0G 39 CONECT C4 4 C6 C2 C23 H4 CONECT C6 3 C4 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 O9 CONECT C10 3 C8 C11 H10 CONECT C17 3 C16 C18 H17 CONECT C21 3 C22 C19 H21 CONECT C22 3 C21 C16 H22 CONECT C24 4 C1 C23 H241 H242 CONECT C1 4 C24 C2 H11A H12 CONECT C2 4 C4 C1 C14 H2 CONECT O9 2 C8 HO9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 O13 CONECT O13 2 C12 C14 CONECT C14 4 C2 O13 C16 H14 CONECT C16 3 C17 C22 C14 CONECT C18 3 C17 C19 H18 CONECT C19 3 C21 C18 O20 CONECT O20 2 C19 HO20 CONECT C23 4 C4 C24 H231 H232 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO9 1 O9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT HO20 1 O20 CONECT H231 1 C23 CONECT H232 1 C23 END HET I0G 39 HETNAM I0G (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDR HETNAM 2 I0G OCYCLOPENTA[C]CHROMEN-8-OL FORMUL I0G C18 H18 O3 RESIDUE I0P 44 CONECT O21 2 P1 H21 CONECT P1 4 O21 O41 O31 O11 CONECT O41 2 P1 H41 CONECT O31 1 P1 CONECT O11 2 P1 C1 CONECT C1 4 O11 C6 C2 H1 CONECT C6 4 C1 O16 C5 H6 CONECT O16 2 C6 P6 CONECT P6 4 O16 O46 O26 O36 CONECT O46 2 P6 H46 CONECT O26 2 P6 H26 CONECT O36 1 P6 CONECT C5 4 C6 O15 C4 H5 CONECT O15 2 C5 P5 CONECT P5 4 O15 O45 O35 O25 CONECT O45 1 P5 CONECT O35 2 P5 H35 CONECT O25 2 P5 H25 CONECT C2 4 C1 O12 C3 H2 CONECT O12 2 C2 H12 CONECT C3 4 C2 O13 C4 H3 CONECT O13 2 C3 H13 CONECT C4 4 C5 C3 O14 H4 CONECT O14 2 C4 P4 CONECT P4 4 O14 O24 O44 O34 CONECT O24 1 P4 CONECT O44 2 P4 H44 CONECT O34 2 P4 H34 CONECT H21 1 O21 CONECT H41 1 O41 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H46 1 O46 CONECT H26 1 O26 CONECT H4 1 C4 CONECT H35 1 O35 CONECT H25 1 O25 CONECT H12 1 O12 CONECT H3 1 C3 CONECT H13 1 O13 CONECT H44 1 O44 CONECT H34 1 O34 END HET I0P 44 HETNAM I0P D-MYO INOSITOL 1,4,5,6 TETRAKISPHOSPHATE FORMUL I0P C6 H16 O18 P4 RESIDUE I0X 74 CONECT C10 3 O2 O3 N1 CONECT O2 1 C10 CONECT O3 2 C10 C11 CONECT C11 4 O3 C12 H10 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT N1 3 C10 C1 H1 CONECT C1 4 N1 C2 C3 H2 CONECT C2 3 C1 O1 N2 CONECT O1 1 C2 CONECT C3 4 C1 C4 H3 H4 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C6 H9 CONECT C5 3 C4 C7 H5 CONECT C6 3 C9 C8 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C6 C7 H8 CONECT N2 3 C2 C25 H12 CONECT C18 3 C20 C27 C28 CONECT O4 2 C19 C24 CONECT C19 3 O4 C29 C30 CONECT C20 4 C18 C25 H18 H19 CONECT C23 4 C24 H26 H27 H28 CONECT C22 4 C24 H23 H24 H25 CONECT C21 4 C24 H20 H21 H22 CONECT C24 4 O4 C23 C22 C21 CONECT C26 3 C25 O5 C31 CONECT C25 4 N2 C20 C26 H29 CONECT C27 3 C18 C29 H30 CONECT C28 3 C18 C30 H31 CONECT C29 3 C19 C27 H32 CONECT C30 3 C19 C28 H33 CONECT O5 1 C26 CONECT C31 3 C26 N3 H34 CONECT N3 2 C31 N4 CONECT N4 1 N3 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 N2 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C23 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H29 1 C25 CONECT H30 1 C27 CONECT H31 1 C28 CONECT H32 1 C29 CONECT H33 1 C30 CONECT H34 1 C31 END HET I0X 74 HETSYN I0X Z-Phe-Tyr(t-Bu)-diazomethylketone HETNAM I0X Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-1-(4-tert-butoxybe HETNAM 2 I0X nzyl)-3-diazo-2-oxopropyl]-L-phenylalaninamide FORMUL I0X C31 H34 N4 O5 RESIDUE I0Y 75 CONECT C1 3 O1 O2 N1 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H2 H2A CONECT C3 3 C2 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT N1 3 C1 C9 HN1 CONECT C9 4 N1 C10 C11 H9 CONECT C10 3 C9 O3 N2 CONECT O3 1 C10 CONECT C11 4 C9 C12 H11 H11A CONECT C12 3 C11 C13 C14 CONECT C13 3 C12 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C15 C16 H17 CONECT N2 3 C10 C19 HN2 CONECT O4 1 C20 CONECT O5 2 C24 C26 CONECT O6 2 C21 HO6 CONECT C18 4 C19 C23 H18 H18A CONECT C19 4 N2 C18 C20 H19 CONECT C20 3 O4 C19 C21 CONECT C21 4 O6 C20 H21 H21A CONECT C23 3 C18 C28 C27 CONECT C24 3 O5 C30 C29 CONECT C25 4 C26 H25 H25A H25B CONECT C26 4 O5 C25 C32 C33 CONECT C28 3 C23 C30 H28 CONECT C27 3 C23 C29 H27 CONECT C30 3 C24 C28 H30 CONECT C29 3 C24 C27 H29 CONECT C32 4 C26 H32 H32A H32B CONECT C33 4 C26 H33 H33A H33B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN2 1 N2 CONECT HO6 1 O6 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 END HET I0Y 75 HETSYN I0Y Z-Phe-Tyr(OBut)-COCHO HETNAM I0Y Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyph HETNAM 2 I0Y enyl)-4-hydroxy-3-oxobutan-2-yl]-L-phenylalaninamide FORMUL I0Y C31 H36 N2 O6 RESIDUE I10 65 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 C4 CONECT C7 3 C3 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C9 C14 C16 H13 CONECT C14 3 C13 N29 O15 CONECT C16 4 C13 C17 H161 H162 CONECT C20 4 C17 H201 H202 H203 CONECT C24 4 C17 H241 H242 H243 CONECT N29 3 C14 C30 HN2 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 C35 O34 H31 CONECT C35 4 C31 N36 H351 H352 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O15 1 C14 CONECT C17 4 C16 C20 C24 H17 CONECT O34 2 C31 HO3 CONECT N36 3 C35 S39 HN3 CONECT S39 4 N36 O40 O41 C42 CONECT O40 1 S39 CONECT O41 1 S39 CONECT C42 3 S39 N43 C47 CONECT N43 2 C42 C44 CONECT C44 3 N43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN2 1 N29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H17 1 C17 CONECT HO3 1 O34 CONECT HN3 1 N36 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 END HET I10 65 HETNAM I10 1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSU HETNAM 2 I10 LFONYL)AMINO-2-PROPANONE FORMUL I10 C26 H31 N3 O4 S1 RESIDUE I11 68 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 S19 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT S19 4 C3 O43 O44 N20 CONECT O43 1 S19 CONECT O44 1 S19 CONECT N20 3 S19 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 3 C21 O42 N23 CONECT O42 1 C22 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 C34 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 H27 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 3 C30 C32 H31 CONECT C32 3 N31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 3 C24 O41 N35 CONECT O41 1 C34 CONECT N35 3 C34 C36 C40 CONECT C36 4 N35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 N35 C39 H401 H402 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 N23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 END HET I11 68 HETNAM I11 [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHY HETNAM 2 I11 L]ALANYL]PIPERIDINE FORMUL I11 C22 H36 N5 O4 S1 1+ RESIDUE I12 90 CONECT N1 2 C1 O1 CONECT C1 3 N1 C2 C5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 4 C3 H41 H42 H43 CONECT O1 2 N1 C3 CONECT C5 3 C1 O2 N2 CONECT O2 1 C5 CONECT N2 3 C5 C6 HN2 CONECT C6 4 N2 C7 C8 H6 CONECT C7 3 C6 O3 N3 CONECT O3 1 C7 CONECT C8 4 C6 H81 H82 H83 CONECT N3 3 C7 C9 HN3 CONECT C9 4 N3 C10 C13 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 C9 O4 N4 CONECT O4 1 C13 CONECT N4 3 C13 C14 HN4 CONECT C14 4 N4 C15 C19 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 3 C14 O5 N5 CONECT O5 1 C19 CONECT N5 3 C19 C20 HN5 CONECT C20 4 N5 C21 C26 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O6 O7 CONECT O6 1 C23 CONECT O7 2 C23 C24 CONECT C24 4 O7 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C20 C27 H261 H262 CONECT C27 4 C26 C28 C30 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N6 H291 H292 CONECT N6 3 C29 C30 HN6 CONECT C30 3 C27 N6 O8 CONECT O8 1 C30 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN4 1 N4 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN5 1 N5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN6 1 N6 END HET I12 90 HETSYN I12 (E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-MET HETSYN 2 I12 HYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYR HETSYN 3 I12 YLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL) HETSYN 4 I12 -PENT-2-ENOIC ACID ETHYL ESTER HETNAM I12 N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL-N~ HETNAM 2 I12 1~-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]M HETNAM 3 I12 ETHYL}BUT-2-ENYL)-L-LEUCINAMIDE FORMUL I12 C30 H46 N6 O8 RESIDUE I13 54 CONECT C1 4 C2 C3 N1 C12 CONECT C2 4 C1 H1 H2 H3 CONECT C3 4 C1 H4 H5 H6 CONECT C4 3 N1 N2 O CONECT C5 3 C6 N2 C10 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 N3 C8 CONECT N1 3 C1 C4 H8 CONECT N2 3 C4 C5 H9 CONECT N3 3 C7 O1 O2 CONECT C9 3 C8 C10 H10 CONECT C8 3 C7 C9 CL CONECT O1 1 N3 CONECT O2 1 N3 CONECT CL 1 C8 CONECT C10 3 C5 C9 H11 CONECT O 1 C4 CONECT C12 3 C1 C17 C13 CONECT C17 3 C12 C16 H12 CONECT C16 3 C17 C15 C18 CONECT C15 3 C16 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H15 CONECT C18 3 C16 C19 N4 CONECT C19 4 C18 H16 H17 H18 CONECT N4 2 C18 O3 CONECT O3 2 N4 C47 CONECT C47 4 O3 C48 H19 H20 CONECT C48 4 C47 N5 H21 H22 CONECT N5 3 C48 H23 H24 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C6 CONECT H8 1 N1 CONECT H9 1 N2 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C17 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C13 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C47 CONECT H20 1 C47 CONECT H21 1 C48 CONECT H22 1 C48 CONECT H23 1 N5 CONECT H24 1 N5 END HET I13 54 HETNAM I13 1-(2-{3-[(1E)-N-(2-aminoethoxy)ethanimidoyl]phenyl}prop HETNAM 2 I13 an-2-yl)-3-(4-chloro-3-nitrophenyl)urea FORMUL I13 C20 H24 Cl1 N5 O4 RESIDUE I15 31 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 O5 C6 CONECT C3 3 C1 N7 C8 CONECT C4 3 C1 N9 C10 CONECT O5 2 C2 C11 CONECT C6 3 C2 C12 F1 CONECT N7 3 C3 N9 H7 CONECT C8 3 C3 C12 H8 CONECT N9 2 C4 N7 CONECT C10 4 C4 H101 H102 H103 CONECT C11 3 O5 C13 C14 CONECT C12 3 C6 C8 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C11 C16 H14 CONECT C15 3 C13 C17 C18 CONECT C16 3 C14 C17 C19 CONECT C17 3 C15 C16 H17 CONECT C18 2 C15 N1 CONECT C19 2 C16 N23 CONECT N23 1 C19 CONECT F1 1 C6 CONECT N1 1 C18 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 END HET I15 31 HETNAM I15 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-d HETNAM 2 I15 icarbonitrile FORMUL I15 C16 H9 F1 N4 O1 RESIDUE I17 61 CONECT C26 4 N9 C30 C27 H261 CONECT N9 3 C26 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N10 CONECT C6 3 N1 C5 N18 CONECT N1 2 C2 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H81 CONECT N18 3 C6 C19 H181 CONECT C19 4 N18 C20 H191 H192 CONECT C25 3 C24 C20 H251 CONECT C24 3 C25 C23 H241 CONECT C23 3 C24 C22 H231 CONECT C22 3 C23 C21 H221 CONECT C21 3 C22 C20 H211 CONECT C20 3 C19 C25 C21 CONECT N10 3 C2 C11 H101 CONECT C11 4 N10 C16 C12 H111 CONECT C14 4 C15 C13 N17 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C14 C12 H131 H132 CONECT N17 3 C14 H171 H172 CONECT C30 4 C26 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C29 C27 H281 H282 CONECT H261 1 C26 CONECT H81 1 C8 CONECT H181 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H251 1 C25 CONECT H241 1 C24 CONECT H231 1 C23 CONECT H221 1 C22 CONECT H211 1 C21 CONECT H101 1 N10 CONECT H111 1 C11 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 END HET I17 61 HETNAM I17 2-[TRANS-(4-AMINOCYCLOHEXYL)AMINO]-6-(BENZYL-AMINO)-9-C HETNAM 2 I17 YCLOPENTYLPURINE FORMUL I17 C23 H31 N7 RESIDUE I18 34 CONECT N1 3 C5 C2 H1 CONECT C5 4 N1 C51 C4 H2 CONECT C51 3 C5 C56 C52 CONECT C4 4 C5 C41 N3 H3 CONECT C41 3 C4 C42 C46 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 C21 CONECT C21 4 C2 H4 H5 H6 CONECT C56 3 C51 C55 H7 CONECT C55 3 C56 C54 H8 CONECT C54 3 C55 CL5 C53 CONECT CL5 1 C54 CONECT C53 3 C54 C52 H9 CONECT C52 3 C51 C53 H10 CONECT C42 3 C41 C43 H11 CONECT C43 3 C42 C44 H12 CONECT C44 3 C43 CL4 C45 CONECT CL4 1 C44 CONECT C45 3 C44 C46 H13 CONECT C46 3 C41 C45 H14 CONECT H1 1 N1 CONECT H2 1 C5 CONECT H3 1 C4 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C56 CONECT H8 1 C55 CONECT H9 1 C53 CONECT H10 1 C52 CONECT H11 1 C42 CONECT H12 1 C43 CONECT H13 1 C45 CONECT H14 1 C46 END HET I18 34 HETNAM I18 (4S,5R)-4,5-bis(4-chlorophenyl)-2-methyl-4,5-dihydro-1H HETNAM 2 I18 -imidazole FORMUL I18 C16 H14 Cl2 N2 RESIDUE I19 63 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 H31C H32C H33C CONECT N1 3 C2 C4 C7 CONECT C4 3 N1 C5 N2 CONECT C5 4 C4 H51C H52C H53C CONECT N2 2 C4 C6 CONECT C6 3 N2 C7 H6 CONECT C7 3 N1 C6 C8 CONECT C8 3 C7 N3 C24 CONECT N3 2 C8 C9 CONECT C9 3 N3 N4 N7 CONECT N4 3 C9 C10 H4 CONECT C10 3 N4 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C13 O1 N5 CONECT O1 1 C16 CONECT N5 3 C16 C17 C20 CONECT C17 4 N5 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 N6 H19 CONECT C20 4 N5 C19 H201 H202 CONECT N6 3 C19 C21 C22 CONECT C21 4 N6 H211 H212 H213 CONECT C22 4 N6 H221 H222 H223 CONECT N7 2 C9 C23 CONECT C23 3 N7 C24 H23 CONECT C24 3 C8 C23 F1 CONECT F1 1 C24 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H6 1 C6 CONECT H4 1 N4 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H23 1 C23 END HET I19 63 HETNAM I19 N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}p HETNAM 2 I19 henyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidaz HETNAM 3 I19 ol-5-yl]pyrimidin-2-amine FORMUL I19 C24 H30 F1 N7 O1 RESIDUE I1E 20 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H8 H7 CONECT C9 4 C8 H9 H9A H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H7 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C9 END HET I1E 20 HETSYN I1E 1-phenyl-2-propen-1-one, bound form HETNAM I1E 1-phenylpropan-1-one FORMUL I1E C9 H10 O1 RESIDUE I1H 64 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C23 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C7 CONECT O8 2 C2 C9 CONECT C9 4 O8 C10 H9C1 H9C2 CONECT C10 4 C9 C13 H101 H102 CONECT C13 3 C10 C16 C20 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 CL22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C13 C19 CL21 CONECT CL21 1 C20 CONECT CL22 1 C18 CONECT C23 3 C4 N24 O52 CONECT N24 3 C23 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 C29 C33 H26 CONECT C29 4 C26 C30 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C32 C43 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C26 C32 H331 H332 CONECT C43 3 N31 C44 C48 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 N46 H45 CONECT N46 2 C45 C47 CONECT C47 3 N46 C48 H47 CONECT C48 3 C43 C47 H48 CONECT O52 1 C23 CONECT C7 4 O7 H7C1 H7C2 H7C3 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET I1H 64 HETNAM I1H 3-[2-(2,4-DICHLOROPHENYL)ETHOXY]-4-METHOXY-N-[(1-PYRIDI HETNAM 2 I1H N-4-YLPIPERIDIN-4-YL)METHYL]BENZAMIDE FORMUL I1H C27 H29 Cl2 N3 O3 RESIDUE I1N 22 CONECT C1 3 C2 C6 O1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET I1N 22 HETNAM I1N (2S,3R,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXANONE FORMUL I1N C6 H10 O6 RESIDUE I1P 56 CONECT C22 3 C17 C21 H22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C7 3 C10 C9 N4 CONECT C6 3 C1 N5 H6 CONECT C3 3 C2 N4 N8 CONECT N5 2 C6 N4 CONECT C11 3 C10 C13 H11 CONECT C10 3 C7 C11 N15 CONECT C9 3 C7 N8 H9 CONECT C17 3 C22 C18 N16 CONECT C14 3 N15 N13 N16 CONECT C13 3 C11 N13 H13 CONECT N15 2 C10 C14 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S23 CONECT N4 3 C7 C3 N5 CONECT N8 2 C3 C9 CONECT N13 2 C14 C13 CONECT N16 3 C17 C14 H16 CONECT C21 3 C22 C20 H21 CONECT S23 4 C20 N24 O31 O32 CONECT N24 3 S23 C25 H24 CONECT C25 4 N24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N28 H271 H272 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H291 H292 H293 CONECT C30 4 N28 H301 H302 H303 CONECT O31 1 S23 CONECT O32 1 S23 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H16 1 N16 CONECT H21 1 C21 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET I1P 56 HETSYN I1P N-[3-(DIMETHYLAMINO)PROPYL]-4-[(4-IMIDAZO[1,2-B]PYRIDAZ HETSYN 2 I1P IN-3-YL-2-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE HETNAM I1P 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]- FORMUL I1P C21 H24 N8 O2 S1 RESIDUE I1S 41 CONECT C4 3 C5 C6 H4 CONECT C5 3 C4 C22 H5 CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C23 C24 CONECT O8 2 C9 C17 CONECT C9 3 O8 N10 O12 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P13 C24 H11 CONECT O12 1 C9 CONECT P13 4 C11 O1P O2P O3P CONECT C17 4 O8 C18 H17 H17A CONECT C18 3 C17 C19 C31 CONECT C19 3 C18 C20 H19 CONECT O1P 2 P13 HO1P CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C30 H21 CONECT C22 3 C5 C23 H22 CONECT C23 3 C7 C22 H23 CONECT C24 4 C7 C11 H24 H24A CONECT O2P 1 P13 CONECT C30 3 C21 C31 H30 CONECT C31 3 C18 C30 H31 CONECT O3P 2 P13 HO3P CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT HO1P 1 O1P CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HO3P 1 O3P END HET I1S 41 HETNAM I1S [(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phos HETNAM 2 I1S phonic acid FORMUL I1S C16 H18 N1 O5 P1 RESIDUE I20 74 CONECT C1 4 C2 H11 H12A H13A CONECT C2 4 C1 N3 P4 H2 CONECT O5 1 P4 CONECT C7 4 C8 P4 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C8 N34 O33 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C27 4 C32 C28 H271 H272 CONECT N29 3 C28 H291 H292 CONECT C30 3 C32 O31 N3 CONECT C32 4 C27 C30 H321 H322 CONECT C35 4 N34 C37 C36 H35 CONECT NZ 1 CE CONECT CE 2 NZ CD CONECT CD 4 CE CG N HD CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N HA1 HA2 CONECT N 3 CD CA C CONECT C 3 N O C28 CONECT O 1 C CONECT C28 4 C27 N29 C H28 CONECT O31 1 C30 CONECT N3 3 C2 C30 HN3 CONECT P4 4 C2 O5 C7 O6 CONECT O6 2 P4 HO6 CONECT N34 3 C10 C35 HN34 CONECT C37 3 C35 O39 O38 CONECT O39 2 C37 HO39 CONECT O38 1 C37 CONECT C36 4 C35 H361 H362 H363 CONECT O33 1 C10 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT HD 1 CD CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT H28 1 C28 CONECT HN3 1 N3 CONECT HO6 1 O6 CONECT HN34 1 N34 CONECT HO39 1 O39 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET I20 74 HETNAM I20 (2S)-2-({(2S)-3-[(R)-[(1R)-1-({(4S)-4-amino-5-[(2S)-2-c HETNAM 2 I20 yanopyrrolidin-1-yl]-5-oxopentanoyl}amino)ethyl](hydrox HETNAM 3 I20 y)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid FORMUL I20 C25 H36 N5 O7 P1 RESIDUE I21 67 CONECT C3 3 C4 C8 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C36 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C3 C7 H8 CONECT C9 3 C3 N2 O1 CONECT C10 4 C7 O3 H101 H102 CONECT O3 2 C10 C29 CONECT N2 2 C9 C11 CONECT C11 3 N2 C13 C23 CONECT C12 4 N3 C14 C29 C30 CONECT C13 3 C11 C27 H13 CONECT C27 3 C13 C15 H27 CONECT N3 3 C12 HN31 HN32 CONECT C14 4 C12 C17 H141 H142 CONECT C15 3 C27 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C14 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C29 3 O3 C12 O2 CONECT C30 4 C12 H301 H302 H303 CONECT O1 1 C9 CONECT O2 1 C29 CONECT C31 3 C32 C36 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 C37 CONECT C36 3 C5 C31 C35 CONECT C37 2 C35 N1 CONECT N1 1 C37 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H27 1 C27 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET I21 67 HETNAM I21 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15- HETNAM 2 I21 azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,1 HETNAM 3 I21 4,17,19-octaen-19-yl]benzonitrile FORMUL I21 C34 H27 N3 O3 RESIDUE I22 33 CONECT O8 2 P1 HO8 CONECT P1 4 O8 O9 O10 O7 CONECT O9 1 P1 CONECT O10 2 P1 HO10 CONECT O7 2 P1 C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT HO8 1 O8 CONECT HO10 1 O10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 END HET I22 33 HETSYN I22 7-O-PHOSPHONO-D-ALTRO-HEPT-2-ULOSE; SEDOHEPTULOSE 7-PHO HETSYN 2 I22 SPHATE HETNAM I22 D-ALTRO-HEPT-2-ULOSE 7-PHOSPHATE FORMUL I22 C7 H15 O10 P1 RESIDUE I23 62 CONECT O28 1 C9 CONECT C9 3 O28 N8 C10 CONECT N8 3 C9 C7 H1 CONECT C7 4 N8 C6 C1 H2 CONECT C6 4 C7 C5 H3 H4 CONECT C5 4 C6 C4 H5 H6 CONECT C4 4 C5 C3 H7 H8 CONECT C3 4 C4 C2 H9 H10 CONECT C2 4 C3 C1 H11 H12 CONECT C1 4 C7 C2 H13 H14 CONECT C10 4 C9 C27 C11 H15 CONECT C27 4 C10 C26 H16 H17 CONECT C26 4 C27 N13 H18 H19 CONECT N13 3 C26 C12 S14 CONECT C12 4 N13 C11 H20 H21 CONECT C11 4 C10 C12 H22 H23 CONECT S14 4 N13 O15 O25 C16 CONECT O15 1 S14 CONECT O25 1 S14 CONECT C16 3 S14 C23 C17 CONECT C23 3 C16 C24 C22 CONECT C24 4 C23 H24 H25 H26 CONECT C22 3 C23 C20 H27 CONECT C20 3 C22 C21 C19 CONECT C21 4 C20 H28 H29 H30 CONECT C19 3 C20 C17 H31 CONECT C17 3 C16 C19 C18 CONECT C18 4 C17 H32 H33 H34 CONECT H1 1 N8 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C10 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C24 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C22 CONECT H28 1 C21 CONECT H29 1 C21 CONECT H30 1 C21 CONECT H31 1 C19 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C18 END HET I23 62 HETNAM I23 N-cycloheptyl-1-[(2,4,6-trimethylphenyl)sulfonyl]piperi HETNAM 2 I23 dine-4-carboxamide FORMUL I23 C22 H34 N2 O3 S1 RESIDUE I24 60 CONECT N1 2 C2 C5 CONECT C2 3 N1 N3 O11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C6 N10 CONECT C5 3 N1 C6 N9 CONECT C6 3 C4 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C5 C8 C24 CONECT N10 3 C4 C12 H10 CONECT O11 2 C2 C20 CONECT C12 4 N10 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 C19 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 N14 C18 H191 H192 CONECT C20 4 O11 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 N9 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 F31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 F32 CONECT F31 1 C26 CONECT F32 1 C30 CONECT H10 1 N10 CONECT H8 1 C8 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET I24 60 HETNAM I24 2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethy HETNAM 2 I24 l)-9H-purin-6-amine FORMUL I24 C22 H28 F2 N6 O2 RESIDUE I25 65 CONECT O17 2 C15 H17 CONECT C15 3 O17 O16 C13 CONECT O16 1 C15 CONECT C13 4 C15 N14 C11 H13 CONECT N14 3 C13 C1 H14 CONECT C1 3 N14 C6 C2 CONECT C6 3 C1 C4 H6 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 C18 C5 CONECT C18 3 C3 N20 N19 CONECT N20 2 C18 H20 CONECT N19 3 C18 H191 H192 CONECT C5 3 C3 C2 H5 CONECT C2 3 C1 C5 H2 CONECT C11 3 C13 C8 C9 CONECT C8 3 C11 C7 H8 CONECT C9 3 C11 C10 H9 CONECT C10 3 C9 C21 C12 CONECT C21 4 C10 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C12 3 C10 C7 H12 CONECT C7 3 C8 C12 O23 CONECT O23 2 C7 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 C26 C27 C28 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C25 N29 H281 H282 CONECT N29 3 C28 C31 C30 CONECT C31 4 N29 H311 H312 H313 CONECT C30 4 N29 H301 H302 H303 CONECT H17 1 O17 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H20 1 N20 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H12 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET I25 65 HETNAM I25 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){3-[3-(DIMETH HETNAM 2 I25 YLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYLPHENYL}ACETIC ACID FORMUL I25 C24 H34 N4 O3 RESIDUE I26 65 CONECT O17 1 C15 CONECT C15 3 O17 O16 C13 CONECT O16 2 C15 H16 CONECT C13 4 C15 N14 C11 H13 CONECT N14 3 C13 C1 H14 CONECT C1 3 N14 C6 C2 CONECT C6 3 C1 C4 H6 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 C18 C5 CONECT C18 3 C3 N20 N19 CONECT N20 3 C18 H201 H202 CONECT N19 2 C18 H19 CONECT C5 3 C3 C2 H5 CONECT C2 3 C1 C5 H2 CONECT C11 3 C13 C8 C9 CONECT C8 3 C11 C7 F20 CONECT C9 3 C11 C10 H9 CONECT C10 3 C9 C21 C12 CONECT C21 4 C10 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C12 3 C10 C7 H12 CONECT C7 3 C8 C12 O23 CONECT O23 2 C7 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 C26 C27 C28 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C25 N29 H281 H282 CONECT N29 3 C28 C31 C30 CONECT C31 4 N29 H311 H312 H313 CONECT C30 4 N29 H301 H302 H303 CONECT F20 1 C8 CONECT H16 1 O16 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H19 1 N19 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H9 1 C9 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H12 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET I26 65 HETNAM I26 (2R)-[(4-CARBAMIMIDOYLPHENYL)AMINO]{3-[3-(DIMETHYLAMINO HETNAM 2 I26 )-2,2-DIMETHYLPROPOXY]-5-ETHYL-2-FLUOROPHENYL}ETHANOIC HETNAM 3 I26 ACID FORMUL I26 C24 H33 F1 N4 O3 RESIDUE I29 71 CONECT N1 3 C5 C2 C10 CONECT C5 4 N1 C57 C51 C4 CONECT C57 4 C5 H1 H2 H3 CONECT C51 3 C5 C56 C52 CONECT C4 4 C5 C47 C41 N3 CONECT C47 4 C4 H4 H5 H6 CONECT C41 3 C4 C42 C46 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 C21 CONECT C21 4 C2 H10 H11 H12 CONECT C56 3 C51 C55 H13 CONECT C55 3 C56 C54 H14 CONECT C54 3 C55 CL5 C53 CONECT CL5 1 C54 CONECT C53 3 C54 C52 H15 CONECT C52 3 C51 C53 H16 CONECT C42 3 C41 C43 H17 CONECT C43 3 C42 C44 H18 CONECT C44 3 C43 CL4 C45 CONECT CL4 1 C44 CONECT C45 3 C44 C46 H19 CONECT C46 3 C41 C45 H20 CONECT C10 3 N1 O10 N10 CONECT O10 1 C10 CONECT N10 3 C10 C14 C11 CONECT C14 4 N10 C13 H21 H22 CONECT C13 4 C14 N12 H23 H24 CONECT N12 3 C13 C12 C15 CONECT C12 4 N12 C11 H26 H27 CONECT C11 4 N10 C12 H28 H29 CONECT C16 4 C17 C15 H30 H31 CONECT C17 4 C16 S17 H32 H33 CONECT S17 4 C17 C19 O17 O18 CONECT C19 4 S17 H34 H35 H36 CONECT O17 1 S17 CONECT O18 1 S17 CONECT C15 4 N12 C16 H37 H38 CONECT H1 1 C57 CONECT H2 1 C57 CONECT H3 1 C57 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C47 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C56 CONECT H14 1 C55 CONECT H15 1 C53 CONECT H16 1 C52 CONECT H17 1 C42 CONECT H18 1 C43 CONECT H19 1 C45 CONECT H20 1 C46 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H26 1 C12 CONECT H27 1 C12 CONECT H28 1 C11 CONECT H29 1 C11 CONECT H30 1 C16 CONECT H31 1 C16 CONECT H32 1 C17 CONECT H33 1 C17 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C19 CONECT H37 1 C15 CONECT H38 1 C15 END HET I29 71 HETNAM I29 [(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-di HETNAM 2 I29 hydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]pip HETNAM 3 I29 erazin-1-yl}methanone FORMUL I29 C27 H34 Cl2 N4 O3 S1 RESIDUE I2A 180 CONECT C20 4 C01 H1 H2 H3 CONECT C25 4 C26 C24 H4 H5 CONECT C26 3 C25 N06 O03 CONECT C27 4 C05 H6 H7 H8 CONECT C30 3 N07 C29 O04 CONECT C31 3 C32 C08 H9 CONECT C32 3 C31 C33 H10 CONECT C35 4 C12 H11 H12 H13 CONECT C36 4 C37 C13 H14 H15 CONECT C37 4 C36 C38 H16 H17 CONECT C38 3 C37 N09 O06 CONECT C41 4 C42 C17 H18 H19 CONECT C42 4 C41 C43 H20 H21 CONECT C43 3 C42 N10 O07 CONECT C10 3 C11 C09 H22 CONECT C11 3 C10 C12 N03 CONECT C12 4 C35 C11 C13 C34 CONECT C46 4 C47 N10 H25 H26 CONECT C47 4 C46 C48 O10 H27 CONECT C13 4 C36 C12 C14 H28 CONECT C48 4 C47 H29 H30 H31 CONECT C49 4 C50 N12 O13 H32 CONECT C50 4 C49 C51 O14 H33 CONECT C14 3 C13 C15 N03 CONECT C15 3 C14 C16 C39 CONECT C53 4 C52 O H36 H37 CONECT C16 3 C15 C17 N04 CONECT C17 4 C41 C16 C18 C40 CONECT C54 3 N12 N H39 CONECT C55 3 C56 C60 H40 CONECT C56 3 C55 C57 C61 CONECT C57 3 C56 C58 C CONECT C18 4 C17 C19 C44 H41 CONECT C60 3 C55 N C59 CONECT C61 4 C56 H42 H43 H44 CONECT C19 4 C18 N04 C01 H45 CONECT P 4 O09 O10 O11 O12 CONECT N01 3 CO C01 C04 CONECT N02 3 CO C06 C09 CONECT N03 3 CO C11 C14 CONECT N04 3 CO C16 C19 CONECT N05 3 C23 H46 H47 CONECT N06 3 C26 H48 H49 CONECT N07 3 C30 H50 H51 CONECT N08 3 C33 H52 H53 CONECT N09 3 C38 H54 H55 CONECT N10 3 C43 C46 H56 CONECT N11 3 C45 H57 H58 CONECT N12 3 C49 C54 C59 CONECT N 3 CO C54 C60 CONECT C01 4 C20 C19 N01 C02 CONECT C02 4 C01 C03 C21 C22 CONECT C03 4 C02 C04 C24 H59 CONECT C04 3 N01 C03 C05 CONECT C05 3 C27 C04 C06 CONECT C06 3 N02 C05 C07 CONECT C07 4 C06 C08 C28 C29 CONECT C08 4 C31 C07 C09 H63 CONECT C09 3 C10 N02 C08 CONECT C21 4 C02 H65 H66 H67 CONECT C22 4 C02 C23 H68 H69 CONECT C23 3 N05 C22 O02 CONECT C24 4 C25 C03 H70 H71 CONECT C28 4 C07 H72 H73 H74 CONECT C29 4 C30 C07 H75 H76 CONECT C33 3 C32 N08 O05 CONECT C34 4 C12 H77 H78 H79 CONECT C39 4 C15 H80 H81 H82 CONECT C40 4 C17 H83 H84 H85 CONECT C44 4 C18 C45 H86 H87 CONECT C45 3 N11 C44 O08 CONECT C51 4 C50 C52 O09 H88 CONECT C52 4 C53 C51 O13 H89 CONECT C58 3 C57 C59 H90 CONECT C59 3 C60 N12 C58 CONECT C 4 C57 H91 H92 H93 CONECT O01 2 CO H98 CONECT O02 1 C23 CONECT O03 1 C26 CONECT O04 1 C30 CONECT O05 1 C33 CONECT O06 1 C38 CONECT O07 1 C43 CONECT O08 1 C45 CONECT O09 2 P C51 CONECT O10 2 C47 P CONECT O11 2 P H95 CONECT O12 1 P CONECT O13 2 C49 C52 CONECT O14 2 C50 H96 CONECT O 2 C53 H97 CONECT H1 1 C20 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C25 CONECT H5 1 C25 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C27 CONECT H9 1 C31 CONECT H10 1 C32 CONECT H11 1 C35 CONECT H12 1 C35 CONECT H13 1 C35 CONECT H14 1 C36 CONECT H15 1 C36 CONECT H16 1 C37 CONECT H17 1 C37 CONECT H18 1 C41 CONECT H19 1 C41 CONECT H20 1 C42 CONECT H21 1 C42 CONECT H22 1 C10 CONECT H25 1 C46 CONECT H26 1 C46 CONECT H27 1 C47 CONECT H28 1 C13 CONECT H29 1 C48 CONECT H30 1 C48 CONECT H31 1 C48 CONECT H32 1 C49 CONECT H33 1 C50 CONECT H36 1 C53 CONECT H37 1 C53 CONECT H39 1 C54 CONECT H40 1 C55 CONECT H41 1 C18 CONECT H42 1 C61 CONECT H43 1 C61 CONECT H44 1 C61 CONECT H45 1 C19 CONECT H46 1 N05 CONECT H47 1 N05 CONECT H48 1 N06 CONECT H49 1 N06 CONECT H50 1 N07 CONECT H51 1 N07 CONECT H52 1 N08 CONECT H53 1 N08 CONECT H54 1 N09 CONECT H55 1 N09 CONECT H56 1 N10 CONECT H57 1 N11 CONECT H58 1 N11 CONECT H59 1 C03 CONECT H63 1 C08 CONECT H65 1 C21 CONECT H66 1 C21 CONECT H67 1 C21 CONECT H68 1 C22 CONECT H69 1 C22 CONECT H70 1 C24 CONECT H71 1 C24 CONECT H72 1 C28 CONECT H73 1 C28 CONECT H74 1 C28 CONECT H75 1 C29 CONECT H76 1 C29 CONECT H77 1 C34 CONECT H78 1 C34 CONECT H79 1 C34 CONECT H80 1 C39 CONECT H81 1 C39 CONECT H82 1 C39 CONECT H83 1 C40 CONECT H84 1 C40 CONECT H85 1 C40 CONECT H86 1 C44 CONECT H87 1 C44 CONECT H88 1 C51 CONECT H89 1 C52 CONECT H90 1 C58 CONECT H91 1 C CONECT H92 1 C CONECT H93 1 C CONECT H95 1 O11 CONECT H96 1 O14 CONECT H97 1 O CONECT H98 1 O01 END HET I2A 180 HETNAM I2A Hydroxocobalamin FORMUL I2A C62 H88 Co1 N13 O15 P1 RESIDUE I2C 59 CONECT O8 1 C8 CONECT C8 3 O8 C7 H8 CONECT N1 2 C2 C6 CONECT C2 3 N1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C2 C3M C4 CONECT C3M 4 C3 H3M H3MA H3MB CONECT C7 4 C8 C6 H7 H7A CONECT C6 3 N1 C7 C5 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C4 3 C3 C5 O3P CONECT O3P 2 C4 P1 CONECT P1 4 O3P O2P O1P O5' CONECT O2P 2 P1 HO2P CONECT O1P 1 P1 CONECT O5' 2 P1 C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N2A N1A CONECT N2A 3 C2A HN2A HN2B CONECT N1A 3 C2A C6A HN1A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 C4A N7A C6A CONECT C6A 3 N1A C5A O6A CONECT O6A 1 C6A CONECT H8 1 C8 CONECT HO2 1 O2 CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT HO2P 1 O2P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN2A 1 N2A CONECT HN2B 1 N2A CONECT HN1A 1 N1A CONECT H8A 1 C8A END HET I2C 59 HETNAM I2C 5'-O-[(S)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxoethyl HETNAM 2 I2C )pyridin-4-yl]oxy}phosphoryl]guanosine FORMUL I2C C19 H23 N6 O10 P1 RESIDUE I2E 24 CONECT C4 3 C5 C3 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 O3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C7 CONECT C7 4 C1 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 O1 O2 CONECT O1 2 C9 H1 CONECT C20 4 O4 O3 H201 H202 CONECT O2 1 C9 CONECT O4 2 C4 C20 CONECT O3 2 C3 C20 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H1 1 O1 CONECT H201 1 C20 CONECT H202 1 C20 END HET I2E 24 HETNAM I2E 3-(1,3-benzodioxol-5-yl)propanoic acid FORMUL I2E C10 H10 O4 RESIDUE I2H 48 CONECT N7 3 C6 H1 H2 CONECT C6 3 N7 N5 C8 CONECT N5 2 C6 C3 CONECT C3 3 N5 N4 N2 CONECT N4 3 C3 H3 H4 CONECT N2 2 C3 C1 CONECT C1 3 N2 C8 H5 CONECT C8 3 C6 C1 C9 CONECT C9 4 C8 C10 H6 H7 CONECT C10 3 C9 C21 C11 CONECT C21 3 C10 C18 H8 CONECT C18 3 C21 O19 C15 CONECT O19 2 C18 C20 CONECT C20 4 O19 H9 H10 H11 CONECT C11 3 C10 C12 C27 CONECT C12 3 C11 O13 C15 CONECT O13 2 C12 C14 CONECT C15 3 C18 C12 O16 CONECT O16 2 C15 C17 CONECT C17 4 O16 H12 H13 H14 CONECT C27 3 C11 C28 H15 CONECT C28 3 C27 C14 H17 CONECT C14 4 O13 C28 C24 H19 CONECT C24 4 C14 C26 C25 H20 CONECT C26 4 C24 C25 H21 H22 CONECT C25 4 C24 C26 H23 H24 CONECT H1 1 N7 CONECT H2 1 N7 CONECT H3 1 N4 CONECT H4 1 N4 CONECT H5 1 C1 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C21 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C27 CONECT H17 1 C28 CONECT H19 1 C14 CONECT H20 1 C24 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C25 CONECT H24 1 C25 END HET I2H 48 HETNAM I2H 5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]me HETNAM 2 I2H thyl}pyrimidine-2,4-diamine FORMUL I2H C19 H22 N4 O3 RESIDUE I2I 2 CONECT I1 1 I2 CONECT I2 1 I1 END HET I2I 2 HETNAM I2I molecular iodine FORMUL I2I I2 RESIDUE I2M 25 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG3 CG2 CG1 CONECT CG3 4 CB HG31 HG32 HG33 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB CD1 HG12 HG13 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET I2M 25 HETSYN I2M beta-methylisoleucine HETNAM I2M 3-methyl-L-alloisoleucine FORMUL I2M C7 H15 N1 O2 RESIDUE I2O 51 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC CAG CONECT CAC 3 CAB CAD CAN CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF CAH CONECT CAF 3 CAA CAE HAF CONECT CAG 4 CAB HAG HAGA HAGB CONECT CAH 3 CAE NAI OAM CONECT NAI 3 CAH CAJ HNAI CONECT CAJ 4 NAI CAK CAL HAJ CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAJ CAK HAL HALA CONECT OAM 1 CAH CONECT CAN 3 CAC CAO CAS CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ NAT CONECT CAQ 3 CAP CAR CAV CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAN CAR HAS CONECT NAT 3 CAP CAU HNAT CONECT CAU 3 NAT CAV OAW CONECT CAV 4 CAQ CAU CAX CBA CONECT OAW 1 CAU CONECT CAX 4 CAV CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAV CAZ HBA HBAA CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HNAI 1 NAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAO 1 CAO CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HNAT 1 NAT CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA END HET I2O 51 HETNAM I2O N-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyc HETNAM 2 I2O lopentane-1,3'-indol]-6'-yl)benzamide FORMUL I2O C23 H24 N2 O2 RESIDUE I2P 39 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 P2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 P5 CONECT O6 2 C6 HO6 CONECT P2 4 O2 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 HO22 CONECT O23 2 P2 HO23 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 HO42 CONECT O43 2 P4 HO43 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 HO52 CONECT O53 2 P5 HO53 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO52 1 O52 CONECT HO53 1 O53 END HET I2P 39 HETSYN I2P D-MYO-INOSITOL-2,4,5-TRISPHOSPHATE HETNAM I2P D-MYO-INOSITOL-2,4,5-TRIPHOSPHATE FORMUL I2P C6 H15 O15 P3 RESIDUE I30 36 CONECT CAA 4 CAP HAA HAAA HAAB CONECT OAB 1 CAQ CONECT OAC 2 CAS HOAC CONECT BRAD 1 CAR CONECT CAE 3 CAF CAI HAE CONECT CAF 3 CAE CAJ HAF CONECT CAG 3 CAH CAR HAG CONECT CAH 3 CAG CAS HAH CONECT CAI 3 CAE CAV HAI CONECT CAJ 3 CAF CAW HAJ CONECT CAK 3 CAR CAT HAK CONECT NAL 2 NAN CAP CONECT NAM 3 CAU CAV HNAM CONECT NAN 3 NAL CAQ HNAN CONECT NAO 2 CAU CAW CONECT CAP 3 CAA NAL CAU CONECT CAQ 3 OAB NAN CAT CONECT CAR 3 BRAD CAG CAK CONECT CAS 3 OAC CAH CAT CONECT CAT 3 CAK CAQ CAS CONECT CAU 3 NAM NAO CAP CONECT CAV 3 CAI NAM CAW CONECT CAW 3 CAJ NAO CAV CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HNAM 1 NAM CONECT HNAN 1 NAN END HET I30 36 HETNAM I30 N'-[(1E)-1-(1H-benzimidazol-2-yl)ethylidene]-5-bromo-2- HETNAM 2 I30 hydroxybenzohydrazide FORMUL I30 C16 H13 Br1 N4 O2 RESIDUE I31 66 CONECT N1 3 C5 C2 H1 CONECT C5 4 N1 C57 C51 C4 CONECT C57 4 C5 H3 H4 H5 CONECT C51 3 C5 C56 C52 CONECT C4 4 C5 C47 C41 N3 CONECT C47 4 C4 H6 H7 H8 CONECT C41 3 C4 C42 C46 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 C21 CONECT C21 3 C2 C22 C26 CONECT C56 3 C51 C55 H12 CONECT C55 3 C56 C54 H13 CONECT C54 3 C55 CL5 C53 CONECT CL5 1 C54 CONECT C53 3 C54 C52 H14 CONECT C52 3 C51 C53 H15 CONECT C42 3 C41 C43 H16 CONECT C43 3 C42 C44 H17 CONECT C44 3 C43 CL4 C45 CONECT CL4 1 C44 CONECT C45 3 C44 C46 H18 CONECT C46 3 C41 C45 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 C24 H21 CONECT C24 3 C23 C30 C25 CONECT C30 4 C24 C32 C31 C33 CONECT C32 4 C30 H22 H23 H24 CONECT C31 4 C30 H25 H26 H27 CONECT C25 3 C24 C26 H28 CONECT C26 3 C21 C25 O27 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H29 H30 CONECT C29 4 C28 H31 H32 H33 CONECT C33 4 C30 H34 H35 H36 CONECT H1 1 N1 CONECT H3 1 C57 CONECT H4 1 C57 CONECT H5 1 C57 CONECT H6 1 C47 CONECT H7 1 C47 CONECT H8 1 C47 CONECT H12 1 C56 CONECT H13 1 C55 CONECT H14 1 C53 CONECT H15 1 C52 CONECT H16 1 C42 CONECT H17 1 C43 CONECT H18 1 C45 CONECT H19 1 C46 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C32 CONECT H23 1 C32 CONECT H24 1 C32 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C31 CONECT H28 1 C25 CONECT H29 1 C28 CONECT H30 1 C28 CONECT H31 1 C29 CONECT H32 1 C29 CONECT H33 1 C29 CONECT H34 1 C33 CONECT H35 1 C33 CONECT H36 1 C33 END HET I31 66 HETNAM I31 (4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlor HETNAM 2 I31 ophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole FORMUL I31 C29 H32 Cl2 N2 O1 RESIDUE I32 42 CONECT O2 2 C10 H2 CONECT C10 4 O2 C11 C9 H10 CONECT C11 4 C10 N2 H111 H112 CONECT N2 3 C11 C12 HA CONECT C12 4 N2 C15 C13 C14 CONECT C15 4 C12 H151 H152 H153 CONECT C13 4 C12 H131 H132 H133 CONECT C9 4 C10 O1 H91C H92C CONECT O1 2 C9 C4 CONECT C4 3 O1 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 N1 CONECT C3 3 C4 C8 C2 CONECT N1 3 C8 C1 H1 CONECT C1 3 N1 C2 C16 CONECT C2 3 C3 C1 IAA CONECT C16 2 C1 NAF CONECT C14 4 C12 H141 H142 H143 CONECT IAA 1 C2 CONECT NAF 1 C16 CONECT H2 1 O2 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HA 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H1 1 N1 END HET I32 42 HETSYN I32 IODOCYANOPINDOLOL HETNAM I32 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iod HETNAM 2 I32 o-1H-indole-2-carbonitrile FORMUL I32 C16 H20 I1 N3 O2 RESIDUE I38 22 CONECT S 2 C1 HS CONECT C1 4 S C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C51 C6 H5 CONECT C51 4 C5 H511 H512 H513 CONECT C6 3 C5 O62 O61 CONECT O62 1 C6 CONECT O61 2 C6 HO61 CONECT HS 1 S CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT HO61 1 O61 END HET I38 22 HETNAM I38 N-(3-MERCAPTOPROPANOYL)-D-ALANINE FORMUL I38 C6 H11 N1 O3 S1 RESIDUE I39 39 CONECT O10 1 C9 CONECT C9 3 O10 C4 C11 CONECT C4 3 C9 C3 C5 CONECT C3 3 C4 F8 C2 CONECT F8 1 C3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 F7 CONECT F7 1 C1 CONECT C11 3 C9 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 N14 H15 CONECT N14 3 C15 O23 C13 CONECT O23 1 N14 CONECT C13 3 N14 C12 C17 CONECT C12 3 C11 C13 N24 CONECT N24 3 C12 HN24 HN2A CONECT C17 3 C13 C22 C18 CONECT C22 3 C17 C25 C21 CONECT C25 4 C22 H25 H25A H25B CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HN24 1 N24 CONECT HN2A 1 N24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 END HET I39 39 HETNAM I39 [3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-di HETNAM 2 I39 fluorophenyl)methanone FORMUL I39 C19 H14 F2 N2 O2 RESIDUE I3A 18 CONECT O 1 C3' CONECT C3' 3 O C3 H3' CONECT C3 3 C3' C2 C9 CONECT C2 3 C3 N H2 CONECT N 3 C2 C8 HN CONECT C8 3 N C9 C7 CONECT C9 3 C3 C8 C4 CONECT C4 3 C9 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 H7 CONECT H3' 1 C3' CONECT H2 1 C2 CONECT HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET I3A 18 HETNAM I3A 1H-INDOLE-3-CARBALDEHYDE FORMUL I3A C9 H7 N1 O1 RESIDUE I3C 20 CONECT I3 1 C6 CONECT I2 1 C4 CONECT I1 1 C2 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT C10 3 C3 O11 O12 CONECT N13 3 C5 HN13 HN1A CONECT C1 3 C6 C2 C7 CONECT C6 3 I3 C1 C5 CONECT C5 3 N13 C6 C4 CONECT C4 3 I2 C5 C3 CONECT C3 3 C10 C4 C2 CONECT C2 3 I1 C1 C3 CONECT C7 3 O8 O9 C1 CONECT O11 2 C10 HO11 CONECT O12 1 C10 CONECT HO9 1 O9 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT HO11 1 O11 END HET I3C 20 HETSYN I3C 5-Amino-2,4,6-triiodoisophthalic acid HETNAM I3C 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid FORMUL I3C C8 H4 I3 N1 O4 RESIDUE I3E 26 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 3 C4 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 C11 H10 H13 CONECT C11 4 C10 H11 H11A H14 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C10 CONECT H14 1 C11 END HET I3E 26 HETSYN I3E 1-(4-ethylphenyl)prop-2-en-1-one, bound form HETNAM I3E 1-(4-ethylphenyl)propan-1-one FORMUL I3E C11 H14 O1 RESIDUE I3K 50 CONECT C19 4 O18 H19 H19A H19B CONECT O18 2 C19 C13 CONECT C13 3 O18 C14 C12 CONECT C14 3 C13 C7 H14 CONECT C12 3 C13 O16 C15 CONECT O16 2 C12 C17 CONECT C17 4 O16 H17 H17A H17B CONECT C15 3 C12 C6 H15 CONECT C6 3 C15 C7 C11 CONECT C7 3 C14 C6 N8 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 O20 CONECT O20 2 C11 C21 CONECT C21 3 O20 C22 C24 CONECT C22 3 C21 C2 H22 CONECT C24 3 C21 C23 H24 CONECT C23 3 C24 C1 H23 CONECT C1 3 C23 O5 C2 CONECT O5 2 C1 C4 CONECT C2 3 C22 C1 N3 CONECT N3 2 C2 C4 CONECT C4 3 O5 N3 N25 CONECT N25 3 C4 C26 HN25 CONECT C26 3 N25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 CL3 C30 CONECT CL3 1 C29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HN25 1 N25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 END HET I3K 50 HETNAM I3K N-(4-chlorophenyl)-5-[(6,7-dimethoxyquinolin-4-yl)oxy]- HETNAM 2 I3K 1,3-benzoxazol-2-amine FORMUL I3K C24 H18 Cl1 N3 O4 RESIDUE I3M 3 CONECT I01 1 I02 CONECT I02 2 I01 I03 CONECT I03 1 I02 END HET I3M 3 HETNAM I3M Tri-iodode Anion FORMUL I3M I3 1- RESIDUE I3N 42 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 C7 N9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N9 3 C6 C10 C17 CONECT C10 3 N9 C11 C16 CONECT C11 3 C5 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O14 O15 CONECT O14 2 C13 HXT CONECT O15 1 C13 CONECT C16 4 C10 H161 H162 H163 CONECT C17 4 N9 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HXT 1 O14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET I3N 42 HETNAM I3N 1-BENZYL-5-METHOXY-2-METHYL-1H-INDOL-3-YL)-ACETIC ACID FORMUL I3N C19 H19 N1 O3 RESIDUE I3P 39 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 P5 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O11 O12 O13 CONECT O11 1 P1 CONECT O12 2 P1 HO12 CONECT O13 2 P1 HO13 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 HO42 CONECT O43 2 P4 HO43 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 HO52 CONECT O53 2 P5 HO53 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO52 1 O52 CONECT HO53 1 O53 END HET I3P 39 HETNAM I3P D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE FORMUL I3P C6 H15 O15 P3 RESIDUE I3S 39 CONECT O11 2 P3 H11 CONECT P3 4 O11 O12 O10 O3 CONECT O12 2 P3 H12 CONECT O10 1 P3 CONECT O3 2 P3 C3 CONECT C3 4 O3 C2 C4 H3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 C6 H1 CONECT O1 2 C1 P1 CONECT P1 4 O1 OP2 OP3 OP1 CONECT OP2 1 P1 CONECT OP3 2 P1 HP3 CONECT OP1 2 P1 HP1 CONECT C6 4 C1 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 OP5 OP6 OP4 CONECT OP5 2 P4 HP5 CONECT OP6 2 P4 HP6 CONECT OP4 1 P4 CONECT H11 1 O11 CONECT H12 1 O12 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HP3 1 OP3 CONECT HP1 1 OP1 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HP5 1 OP5 CONECT HP6 1 OP6 END HET I3S 39 HETNAM I3S (1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL FORMUL I3S C6 H15 O15 P3 RESIDUE I40 42 CONECT C1 4 C2 C10 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C11 H42 H41 CONECT C5 3 C11 C12 N2 CONECT C6 3 C7 C12 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C13 H9 CONECT N1 2 C10 C13 CONECT C10 3 C1 N1 C11 CONECT C11 3 C4 C5 C10 CONECT C12 3 C5 C6 C13 CONECT C13 3 C9 N1 C12 CONECT N2 3 C5 C14 H2N1 CONECT I1 1 C17 CONECT C14 4 N2 C15 H142 H141 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 I1 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H2N1 1 N2 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET I40 42 HETNAM I40 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE FORMUL I40 C20 H19 I1 N2 RESIDUE I41 49 CONECT O04 1 C03 CONECT C03 3 O04 O02 C05 CONECT O02 2 C03 C01 CONECT C01 4 O02 H011 H012 H013 CONECT C05 4 C03 C06 N12 H05 CONECT C06 4 C05 C07 H061 H062 CONECT C07 3 C06 C08 N11 CONECT C08 3 C07 N09 H08 CONECT N09 2 C08 C10 CONECT C10 3 N09 N11 H10 CONECT N11 3 C07 C10 H11 CONECT N12 3 C05 C13 H12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 N16 H151 H152 CONECT N16 3 C15 C17 C21 CONECT C17 4 N16 C18 H171 H172 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT C21 4 N16 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H05 1 C05 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H12 1 N12 CONECT H08 1 C08 CONECT H11 1 N11 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H19 1 O19 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET I41 49 HETSYN I41 COMPOUND 41367 HETNAM I41 2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPA HETNAM 2 I41 N-2-YL]AMINO]-2-OXO-ETHYL]-(PHENYLMETHYL)AMINO]ETHANOIC HETNAM 3 I41 ACID FORMUL I41 C18 H22 N4 O5 RESIDUE I42 6 CONECT V 4 OV1 OV2 OV3 OV4 CONECT OV1 1 V CONECT OV2 1 V CONECT OV3 1 V CONECT OV4 2 V HV4 CONECT HV4 1 OV4 END HET I42 6 HETSYN I42 VANADATE HETNAM I42 HYDROXY(DIOXIDO)OXOVANADIUM FORMUL I42 H1 O4 V1 2- RESIDUE I43 33 CONECT N1 3 C01 C1 C5 CONECT C01 4 N1 H1 H2 H3 CONECT O1 1 C1 CONECT O2 2 C02 C2 CONECT C02 4 O2 H4 H5 H6 CONECT N2 2 C1 C2 CONECT C1 3 N1 O1 N2 CONECT C2 3 O2 N2 C3 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H7 H8 H9 CONECT C5 3 N1 C3 C11 CONECT C11 3 C5 C12 H10 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 O3 H13 H14 CONECT C14 4 C12 O4 H15 H16 CONECT O3 2 C13 H17 CONECT O4 2 C14 H18 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C02 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 O3 CONECT H18 1 O4 END HET I43 33 HETNAM I43 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy HETNAM 2 I43 -1,5-dimethylpyrimidin-2(1H)-one FORMUL I43 C11 H16 N2 O4 RESIDUE I45 49 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 F21 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F22 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 BR23 CONECT C11 3 C10 N12 O24 CONECT N12 3 C11 C13 C15 CONECT C13 3 N12 C14 C25 CONECT C14 3 C9 C13 H14 CONECT C15 3 N12 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C26 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 C30 CONECT F21 1 C2 CONECT F22 1 C4 CONECT BR23 1 C10 CONECT O24 1 C11 CONECT C25 4 C13 H25 H25A H25B CONECT C26 3 C17 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 HN28 CONECT C29 4 N28 H29 H29A H29B CONECT C30 4 C20 H30 H30A H30B CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET I45 49 HETNAM I45 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopy HETNAM 2 I45 ridin-1(2H)-yl}-N,4-dimethylbenzamide FORMUL I45 C22 H19 Br1 F2 N2 O3 RESIDUE I46 28 CONECT C1 3 C3 C9 H1 CONECT C2 3 C4 C9 H2 CONECT C3 3 C1 C10 H3 CONECT C4 3 C2 C10 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 N16 H6 CONECT C7 3 C11 C12 H7 CONECT C8 3 C13 N15 H8 CONECT C9 3 C1 C2 C13 CONECT C10 3 C3 C4 F18 CONECT C11 3 C5 C7 C14 CONECT C12 3 C7 N16 F19 CONECT C13 3 C8 C9 C14 CONECT C14 3 C11 C13 N17 CONECT N15 3 C8 N17 HN15 CONECT N16 2 C6 C12 CONECT N17 2 C14 N15 CONECT F18 1 C10 CONECT F19 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN15 1 N15 END HET I46 28 HETNAM I46 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine FORMUL I46 C14 H9 F2 N3 RESIDUE I47 48 CONECT C1 3 N2 C5 C6 CONECT N2 3 C1 N3 HN2 CONECT N3 2 N2 C4 CONECT C4 3 N3 C5 C8 CONECT C5 3 C1 C4 C7 CONECT C6 3 C1 C9 C13 CONECT C7 3 C5 C14 N18 CONECT C8 4 C4 C19 C23 H8 CONECT C9 3 C6 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL24 CONECT C12 3 C11 C13 H12 CONECT C13 3 C6 C12 H13 CONECT C14 3 C7 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 N18 H17 CONECT N18 2 C7 C17 CONECT C19 4 C8 C20 H19 H19A CONECT C20 4 C19 N21 H20 H20A CONECT N21 3 C20 C22 C25 CONECT C22 4 N21 C23 H22 H22A CONECT C23 4 C8 C22 H23 H23A CONECT CL24 1 C11 CONECT C25 3 N21 O26 C27 CONECT O26 1 C25 CONECT C27 4 C25 O28 H27 H27A CONECT O28 2 C27 HO28 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO28 1 O28 CONECT HN2 1 N2 END HET I47 48 HETNAM I47 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3- HETNAM 2 I47 yl]piperidin-1-yl}-2-oxoethanol FORMUL I47 C20 H20 Cl1 N5 O2 RESIDUE I48 49 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 NA1 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT NA1 3 C4 CA2 HA1 CONECT CA2 4 NA1 CA3 HA21 HA22 CONECT CA3 4 CA2 OA4 HA31 HA32 CONECT OA4 2 CA3 C21 CONECT C21 3 OA4 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 NB1 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 4 C25 H271 H272 H273 CONECT NB1 3 C23 SB2 HB1 CONECT SB2 4 NB1 OBA OBB C31 CONECT OBA 1 SB2 CONECT OBB 1 SB2 CONECT C31 3 SB2 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA1 1 NA1 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HB1 1 NB1 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET I48 49 HETNAM I48 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BE HETNAM 2 I48 NZENESULFONAMIDE FORMUL I48 C20 H22 N3 O3 S1 1+ RESIDUE I4A 49 CONECT O27 2 C25 HO27 CONECT C25 3 O27 O26 C4 CONECT O26 1 C25 CONECT C4 3 C25 C6 C1 CONECT C6 3 C4 C7 N5 CONECT C7 3 C6 C9 C3 CONECT C9 3 C7 C10 C8 CONECT C10 4 C9 C12 H10 H10A CONECT C12 4 C10 C14 H12 H12A CONECT C14 4 C12 C13 H14 H14A CONECT C13 4 C14 C11 H13 H13A CONECT C11 4 C13 C8 H11 H11A CONECT C8 3 C9 C11 N5 CONECT C3 3 C7 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C4 C2 H1 CONECT N5 3 C6 C8 C15 CONECT C15 4 N5 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C22 C19 CONECT C22 3 C18 N24 O23 CONECT N24 3 C22 HN24 HN2A CONECT O23 1 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HO27 1 O27 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT HN24 1 N24 CONECT HN2A 1 N24 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET I4A 49 HETNAM I4A 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[ HETNAM 2 I4A b]indole-4-carboxylic acid FORMUL I4A C22 H22 N2 O3 RESIDUE I4B 24 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' C4' H2' CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT C4' 4 C2' H4'1 H4'2 H4'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET I4B 24 HETNAM I4B ISOBUTYLBENZENE FORMUL I4B C10 H14 RESIDUE I4D 29 CONECT O5 2 C5 H5 CONECT C5 4 O5 C6 C4 HA CONECT C6 4 C5 O6 C1 H6 CONECT O6 2 C6 HB CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 O43 O42 O41 CONECT O43 2 P4 H43 CONECT O42 1 P4 CONECT O41 2 P4 H41 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HC CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HD CONECT C1 4 C6 C2 O1 H1 CONECT O1 2 C1 HE CONECT H5 1 O5 CONECT HA 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HB 1 O6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H43 1 O43 CONECT H41 1 O41 CONECT HC 1 O3 CONECT H2 1 C2 CONECT HD 1 O2 CONECT HE 1 O1 END HET I4D 29 HETNAM I4D D-MYO-INOSITOL-4-PHOSPHATE FORMUL I4D C6 H13 O9 P1 RESIDUE I4G 22 CONECT N 3 CB CA H2 CONECT CB 4 N CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD13 HD11 HD12 CONECT CD2 4 CG HD23 HD22 HD21 CONECT CA 4 N C HA2 HA3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD13 1 CD1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HD21 1 CD2 CONECT HA2 1 CA CONECT HA3 1 CA CONECT HXT 1 OXT END HET I4G 22 HETNAM I4G N-(2-methylpropyl)glycine FORMUL I4G C6 H13 N1 O2 RESIDUE I4I 70 CONECT C 3 O CA NAV CONECT N 3 CA CAY HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA OG1 CG2 HB CONECT CAA 4 CBF HAA HAAA HAAB CONECT CAB 4 CBF HAB HABA HABB CONECT CAD 4 CBH HAD HADA HADB CONECT OAE 1 CAY CONECT OAG 1 CBA CONECT OAH 1 CBB CONECT OAI 2 CBD HOAI CONECT OAJ 2 CBI HOAJ CONECT CAK 3 CAM CAO HAK CONECT CAL 3 CAN CAP HAL CONECT CAM 3 CAK NAS HAM CONECT CAN 3 CAL NAT HAN CONECT CAO 3 CAK CBC HAO CONECT CAP 3 CAL CBD HAP CONECT CAQ 3 NAS CBC HAQ CONECT CAR 4 CBC CBJ HAR HARA CONECT NAS 2 CAM CAQ CONECT NAT 2 CAN CBE CONECT NAV 3 C CBJ HNAV CONECT OAX 2 CBA CBL CONECT CAY 3 N OAE CBE CONECT CBA 3 OAG OAX CBH CONECT CBB 3 OAH CBL OG1 CONECT CBC 3 CAO CAQ CAR CONECT CBD 3 OAI CAP CBE CONECT CBE 3 NAT CAY CBD CONECT CBF 4 CAA CAB CBL HBF CONECT CBH 4 CAD CBA CBI HBH CONECT CBI 4 OAJ CBH CBJ HBI CONECT CBJ 4 CAR NAV CBI HBJ CONECT CBL 4 OAX CBB CBF HBL CONECT OG1 2 CB CBB CONECT CG2 4 CB HG2 HG2A HG2B CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAI 1 OAI CONECT HOAJ 1 OAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAV 1 NAV CONECT HBF 1 CBF CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBL 1 CBL CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET I4I 70 HETNAM I4I 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dime HETNAM 2 I4I thyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethy HETNAM 3 I4I l)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxam HETNAM 4 I4I ide FORMUL I4I C26 H32 N4 O8 RESIDUE I4P 44 CONECT O41 2 P1 H41 CONECT P1 4 O41 O21 O31 O11 CONECT O21 1 P1 CONECT O31 2 P1 H31 CONECT O11 2 P1 C1 CONECT C1 4 O11 C2 C6 H1 CONECT C2 4 C1 O16 C3 H2 CONECT O16 2 C2 H16 CONECT C3 4 C2 O15 C4 H3 CONECT O15 2 C3 P5 CONECT P5 4 O15 O45 O25 O35 CONECT O45 1 P5 CONECT O25 2 P5 H25 CONECT O35 2 P5 H35 CONECT C4 4 C3 O14 C5 H4 CONECT O14 2 C4 P4 CONECT P4 4 O14 O44 O24 O34 CONECT O44 2 P4 H44 CONECT O24 1 P4 CONECT O34 2 P4 H34 CONECT C5 4 C4 O13 C6 H5 CONECT O13 2 C5 H13 CONECT C6 4 C1 C5 O12 H6 CONECT O12 2 C6 P2 CONECT P2 4 O12 O42 O22 O32 CONECT O42 2 P2 H42 CONECT O22 2 P2 H22 CONECT O32 1 P2 CONECT H41 1 O41 CONECT H31 1 O31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H16 1 O16 CONECT H3 1 C3 CONECT H25 1 O25 CONECT H35 1 O35 CONECT H4 1 C4 CONECT H44 1 O44 CONECT H34 1 O34 CONECT H5 1 C5 CONECT H13 1 O13 CONECT H6 1 C6 CONECT H42 1 O42 CONECT H22 1 O22 END HET I4P 44 HETNAM I4P (1S,3R,4R,6S)-1,3,4,6-TETRAPKISPHOSPHATE FORMUL I4P C6 H16 O18 P4 RESIDUE I50 51 CONECT C1 3 N2 N3 N4 CONECT O5 2 N4 C6 CONECT C7 4 C6 N8 H71 H72 CONECT C9 3 C11 N8 O10 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 F19 CONECT C14 3 C13 C15 N20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C21 4 C24 N20 H211 H212 CONECT C24 4 C21 C25 F31 F32 CONECT C27 3 C26 C28 H27 CONECT C30 3 C25 C29 H30 CONECT N2 2 C1 HN2 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C1 O5 HN4 CONECT C6 4 O5 C7 H61 H62 CONECT N8 3 C7 C9 HN8 CONECT O10 1 C9 CONECT C17 3 C12 C16 CL18 CONECT CL18 1 C17 CONECT F19 1 C13 CONECT N20 3 C14 C21 HN20 CONECT C25 3 C24 C30 C26 CONECT C26 3 C27 C25 H26 CONECT C28 3 C27 C29 H28 CONECT C29 3 C30 C28 H29 CONECT F31 1 C24 CONECT F32 1 C24 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H27 1 C27 CONECT H30 1 C30 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN8 1 N8 CONECT HN20 1 N20 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 END HET I50 51 HETNAM I50 N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro HETNAM 2 I50 -3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}a HETNAM 3 I50 cetamide FORMUL I50 C19 H21 Cl1 F3 N5 O2 RESIDUE I51 27 CONECT N1 3 C1 C5 H1 CONECT O1 1 C1 CONECT O2 1 C2 CONECT N2 3 C1 C2 H2 CONECT C1 3 N1 O1 N2 CONECT C2 3 O2 N2 C3 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H3 H4 H5 CONECT C5 3 N1 C3 C11 CONECT C11 3 C5 C12 H6 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 O3 H7 H8 CONECT C14 4 C12 O4 H9 H10 CONECT O3 2 C13 H11 CONECT O4 2 C14 H12 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 O3 CONECT H12 1 O4 END HET I51 27 HETNAM I51 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-5-methylp HETNAM 2 I51 yrimidine-2,4(1H,3H)-dione FORMUL I51 C9 H12 N2 O4 RESIDUE I52 82 CONECT C38 4 C39 C37 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT C37 4 C38 C36 H371 H372 CONECT C35 4 C36 C32 H351 H352 CONECT C36 4 C37 C35 H361 H362 CONECT C25 4 C23 H251 H252 H253 CONECT C24 4 C23 H241 H242 H243 CONECT N8 3 C7 C9 C13 CONECT C7 4 N8 C6 H71 H72 CONECT C9 4 N8 C10 H91 H92 CONECT C13 4 N8 C12 H131 H132 CONECT O11 2 C12 C10 CONECT C12 4 C13 O11 H121 H122 CONECT C10 4 C9 O11 H101 H102 CONECT C31 3 C30 C32 H31 CONECT C23 4 C25 C24 C4 H23 CONECT O26 1 C3 CONECT C4 4 C23 N5 C3 H4 CONECT C6 4 C7 N5 H61 H62 CONECT S14 4 N5 O21 C15 O22 CONECT N5 3 C4 C6 S14 CONECT C3 3 O26 C4 N2 CONECT O1 2 N2 H1 CONECT N2 3 C3 O1 H2 CONECT O21 1 S14 CONECT O41 1 C28 CONECT C28 3 O41 N27 C29 CONECT N27 3 C28 C18 H27 CONECT C29 3 C28 C34 C30 CONECT C33 3 C34 C32 H33 CONECT C34 3 C29 C33 H34 CONECT C30 3 C31 C29 H30 CONECT C32 3 C35 C31 C33 CONECT C16 3 C15 C17 H16 CONECT C18 3 N27 C17 C19 CONECT C15 3 S14 C16 C20 CONECT O22 1 S14 CONECT C20 3 C15 C19 H20 CONECT C17 3 C16 C18 H17 CONECT C19 3 C18 C20 H19 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H31 1 C31 CONECT H23 1 C23 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1 1 O1 CONECT H2 1 N2 CONECT H27 1 N27 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H30 1 C30 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H19 1 C19 END HET I52 82 HETSYN I52 SC-74020 HETNAM I52 N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN HETNAM 2 I52 -4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE FORMUL I52 C29 H42 N4 O6 S1 RESIDUE I58 30 CONECT N 3 CA H H2 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT CA 4 N C CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB F CD HG CONECT F 1 CG CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CX HZ CONECT CX 3 NZ NX CT CONECT NX 2 CX HNX CONECT CT 4 CX HT1 HT2 HT3 CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HNX 1 NX CONECT HT1 1 CT CONECT HT2 1 CT CONECT HT3 1 CT END HET I58 30 HETNAM I58 4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE FORMUL I58 C8 H16 F1 N3 O2 RESIDUE I59 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 C11 CONECT C11 4 C10 O12 P13 H11 CONECT O12 2 C11 H12 CONECT P13 4 C11 O15 O16 O17 CONECT O15 1 P13 CONECT O16 2 P13 H16 CONECT O17 2 P13 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 O12 CONECT H16 1 O16 CONECT H17 1 O17 END HET I59 27 HETSYN I59 DPI59 HETNAM I59 HYDROXY(1-NAPHTHYL)METHYLPHOSPHONIC ACID FORMUL I59 C11 H11 O4 P1 RESIDUE I5A 29 CONECT I 1 C5' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 I C4' H5' H5'A CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET I5A 29 HETNAM I5A 5'-deoxy-5'-iodocytidine FORMUL I5A C9 H12 I1 N3 O4 RESIDUE I5C 34 CONECT I 1 C5 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 I C6 C4 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET I5C 34 HETNAM I5C 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL I5C C9 H13 I1 N3 O7 P1 RESIDUE I5H 28 CONECT N1 3 C2 C9 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C4 C8 CONECT C10 4 C3 C11 H10 H10A CONECT C11 4 C10 C12 N15 H11 CONECT C12 3 C11 N13 O16 CONECT N13 3 C12 C14 HN13 CONECT C14 3 N13 N15 O17 CONECT N15 3 C11 C14 HN15 CONECT O16 1 C12 CONECT O17 1 C14 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT HN15 1 N15 END HET I5H 28 HETNAM I5H (5S)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione FORMUL I5H C12 H11 N3 O2 RESIDUE I5I 26 CONECT C1 3 C2 C6 N15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 O9 C10 CONECT O9 2 C4 C8 CONECT C10 3 C8 N11 N14 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 2 C10 C13 CONECT N15 2 C1 C16 CONECT C16 2 N15 S17 CONECT S17 1 C16 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 END HET I5I 26 HETSYN I5I 2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran HETNAM I5I 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-i HETNAM 2 I5I midazole FORMUL I5I C12 H9 N3 O1 S1 RESIDUE I5P 49 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 O12 H2 CONECT C3 4 C2 C4 O13 H3 CONECT C4 4 C3 C5 O14 H4 CONECT C5 4 C4 C6 O15 H5 CONECT C6 4 C1 C5 O16 H6 CONECT O11 2 C1 P1 CONECT P1 4 O11 O21 O31 O41 CONECT O21 1 P1 CONECT O31 2 P1 H31 CONECT O41 2 P1 H41 CONECT O12 2 C2 P2 CONECT P2 4 O12 O22 O32 O42 CONECT O22 1 P2 CONECT O32 2 P2 H32 CONECT O42 2 P2 H42 CONECT O13 2 C3 P3 CONECT P3 4 O13 O23 O33 O43 CONECT O23 1 P3 CONECT O33 2 P3 H33 CONECT O43 2 P3 H43 CONECT O14 2 C4 P4 CONECT P4 4 O14 O24 O34 O44 CONECT O24 1 P4 CONECT O34 2 P4 H34 CONECT O44 2 P4 H44 CONECT O15 2 C5 P5 CONECT P5 4 O15 O25 O35 O45 CONECT O25 1 P5 CONECT O35 2 P5 H35 CONECT O45 2 P5 H45 CONECT O16 2 C6 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H31 1 O31 CONECT H41 1 O41 CONECT H32 1 O32 CONECT H42 1 O42 CONECT H33 1 O33 CONECT H43 1 O43 CONECT H34 1 O34 CONECT H44 1 O44 CONECT H35 1 O35 CONECT H45 1 O45 CONECT H16 1 O16 END HET I5P 49 HETNAM I5P INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE FORMUL I5P C6 H17 O21 P5 RESIDUE I5R 35 CONECT O 1 C CONECT C 3 O NAL CA CONECT NAL 3 C CAR H1 CONECT CAR 3 NAL NAK CAQ CONECT NAK 2 CAR CAE CONECT CAE 3 NAK CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAQ H4 CONECT CAQ 3 CAR CAF N CONECT N 3 CAQ CA H5 CONECT CA 4 C N CB H6 CONECT CB 4 CA CG H7 H8 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 H9 CONECT CZ3 3 CE3 CH2 H10 CONECT CH2 3 CZ3 CZ2 H11 CONECT CZ2 3 CH2 CE2 H12 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 H13 CONECT CD1 3 CG NE1 H14 CONECT H1 1 NAL CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 N CONECT H6 1 CA CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CE3 CONECT H10 1 CZ3 CONECT H11 1 CH2 CONECT H12 1 CZ2 CONECT H13 1 NE1 CONECT H14 1 CD1 END HET I5R 35 HETNAM I5R (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]py HETNAM 2 I5R razin-3(2H)-one FORMUL I5R C16 H14 N4 O1 RESIDUE I5S 50 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C30 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C29 CONECT C6 4 C5 O7 H6C1 H6C2 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8C1 H8C2 CONECT C9 4 C8 N10 H9C1 H9C2 CONECT N10 3 C9 C13 H10 CONECT C13 4 N10 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 S16 H15 CONECT S16 4 N15 O17 O18 C19 CONECT O17 1 S16 CONECT O18 1 S16 CONECT C19 3 S16 C20 C28 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C19 C23 C27 CONECT C29 3 C5 C30 H29 CONECT C30 3 C2 C29 H30 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 END HET I5S 50 HETNAM I5S ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)E HETNAM 2 I5S THYLAMINO)ETHYL)AMIDE FORMUL I5S C20 H22 Cl1 N3 O3 S1 RESIDUE I5U 65 CONECT N26 3 C26 H261 H262 CONECT C26 3 N26 C25 N27 CONECT C25 3 C26 S21 C24 CONECT S21 2 C25 C22 CONECT C22 3 S21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C25 C23 H24 CONECT N27 2 C26 C31 CONECT C31 3 N27 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C36 3 C31 C35 H36 CONECT C35 3 C34 C36 C37 CONECT C37 4 C35 O38 H371 H372 CONECT O38 2 C37 C20 CONECT C20 4 O38 C21 C19 H20 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 H221 H222 CONECT C19 4 C20 O18 H191 H192 CONECT O18 2 C19 C17 CONECT C17 4 O18 C15 H171 H172 CONECT C15 3 C17 C14 C16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 N07 CONECT N07 3 C11 C06 H07 CONECT C06 3 N07 N06 C05 CONECT N06 2 C06 H06 CONECT C05 3 C06 S01 C04 CONECT S01 2 C05 C02 CONECT C02 3 S01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C05 C03 H04 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H32 1 C32 CONECT H36 1 C36 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H07 1 N07 CONECT H06 1 N06 CONECT H04 1 C04 CONECT H02 1 C02 CONECT H03 1 C03 END HET I5U 65 HETNAM I5U N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl HETNAM 2 I5U benzene-3,1-diyl)}dithiophene-2-carboximidamide FORMUL I5U C27 H29 N5 O2 S2 RESIDUE I63 83 CONECT O42 2 C40 H1 CONECT C40 3 O42 O41 C39 CONECT O41 1 C40 CONECT C39 4 C40 O38 H2 H3 CONECT O38 2 C39 C26 CONECT C26 3 O38 C25 C27 CONECT C25 3 C26 C24 H4 CONECT C27 3 C26 C28 H5 CONECT C28 3 C27 C29 H6 CONECT C29 3 C28 C24 H7 CONECT C24 3 C25 C29 C15 CONECT C15 4 C24 C16 O1 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 4 C16 C18 H11 H12 CONECT C18 3 C17 C23 C19 CONECT C23 3 C18 C22 H13 CONECT C22 3 C23 C21 H14 CONECT C21 3 C22 O34 C20 CONECT O34 2 C21 C35 CONECT C35 4 O34 H15 H16 H17 CONECT C20 3 C21 O36 C19 CONECT O36 2 C20 C37 CONECT C37 4 O36 H18 H19 H20 CONECT C19 3 C18 C20 H21 CONECT O1 2 C15 C1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 N7 C3 H22 CONECT N7 3 C2 C6 C8 CONECT C6 4 N7 C5 H23 H24 CONECT C5 4 C6 C4 H25 H26 CONECT C4 4 C5 C3 H27 H28 CONECT C3 4 C2 C4 H29 H30 CONECT C8 3 N7 O3 C9 CONECT O3 1 C8 CONECT C9 3 C8 O4 C10 CONECT O4 1 C9 CONECT C10 4 C9 C13 C14 C11 CONECT C13 4 C10 H31 H32 H33 CONECT C14 4 C10 H34 H35 H36 CONECT C11 4 C10 C12 H37 H38 CONECT C12 4 C11 H39 H40 H41 CONECT H1 1 O42 CONECT H2 1 C39 CONECT H3 1 C39 CONECT H4 1 C25 CONECT H5 1 C27 CONECT H6 1 C28 CONECT H7 1 C29 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C23 CONECT H14 1 C22 CONECT H15 1 C35 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C37 CONECT H19 1 C37 CONECT H20 1 C37 CONECT H21 1 C19 CONECT H22 1 C2 CONECT H23 1 C6 CONECT H24 1 C6 CONECT H25 1 C5 CONECT H26 1 C5 CONECT H27 1 C4 CONECT H28 1 C4 CONECT H29 1 C3 CONECT H30 1 C3 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H33 1 C13 CONECT H34 1 C14 CONECT H35 1 C14 CONECT H36 1 C14 CONECT H37 1 C11 CONECT H38 1 C11 CONECT H39 1 C12 CONECT H40 1 C12 CONECT H41 1 C12 END HET I63 83 HETNAM I63 {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimet HETNAM 2 I63 hyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]p HETNAM 3 I63 henoxy}acetic acid FORMUL I63 C32 H41 N1 O9 RESIDUE I6P 54 CONECT O44 1 P4 CONECT P4 4 O44 O24 O34 O14 CONECT O24 2 P4 H24 CONECT O34 2 P4 H34 CONECT O14 2 P4 C4 CONECT C4 4 O14 C3 C5 H4 CONECT C3 4 C4 O13 C2 H3 CONECT O13 2 C3 P3 CONECT P3 4 O13 O43 O33 O23 CONECT O43 2 P3 H43 CONECT O33 1 P3 CONECT O23 2 P3 H23 CONECT C5 4 C4 O15 C6 H5 CONECT O15 2 C5 P5 CONECT P5 4 O15 O45 O35 O25 CONECT O45 2 P5 H45 CONECT O35 1 P5 CONECT O25 2 P5 H25 CONECT C6 4 C5 O16 C1 H6 CONECT O16 2 C6 P6 CONECT P6 4 O16 O46 O36 O26 CONECT O46 2 P6 H46 CONECT O36 2 P6 H36 CONECT O26 1 P6 CONECT C1 4 C6 O11 C2 H1 CONECT O11 2 C1 P1 CONECT P1 4 O11 O41 O31 O21 CONECT O41 2 P1 H41 CONECT O31 1 P1 CONECT O21 2 P1 H21 CONECT C2 4 C3 C1 O12 H2 CONECT O12 2 C2 P2 CONECT P2 4 O12 O22 O32 O42 CONECT O22 1 P2 CONECT O32 2 P2 H32 CONECT O42 2 P2 H42 CONECT H24 1 O24 CONECT H34 1 O34 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H43 1 O43 CONECT H23 1 O23 CONECT H6 1 C6 CONECT H45 1 O45 CONECT H25 1 O25 CONECT H1 1 C1 CONECT H46 1 O46 CONECT H36 1 O36 CONECT H41 1 O41 CONECT H21 1 O21 CONECT H32 1 O32 CONECT H42 1 O42 END HET I6P 54 HETSYN I6P MYO-INOSITOL HEXAKISPHOSPHATE HETNAM I6P INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE FORMUL I6P C6 H18 O24 P6 RESIDUE I6X 61 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N3 H21C H22C CONECT N3 3 C2 C4 C8 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 N3 C7 O9 CONECT O9 1 C8 CONECT C10 4 C7 H101 H102 H103 CONECT C11 4 C5 C12 N19 C22 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 F21 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 N19 N20 CONECT N19 2 C11 C18 CONECT N20 3 C18 H201 H202 CONECT F21 1 C16 CONECT C22 3 C11 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 3 C22 C26 H27 CONECT C28 3 C26 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 C34 CONECT C31 3 C30 N32 H31 CONECT N32 2 C31 C33 CONECT C33 3 C28 N32 H33 CONECT C34 2 C30 C35 CONECT C35 2 C34 C36 CONECT C36 4 C35 H361 H362 H363 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H31 1 C31 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET I6X 61 HETNAM I6X 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin- HETNAM 2 I6X 3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin- HETNAM 3 I6X 2(1H)-one FORMUL I6X C30 H25 F1 N4 O1 RESIDUE I75 22 CONECT CAA 4 OAH HAA HAAA HAAB CONECT CAB 4 CAI HAB HABA HABB CONECT OAC 1 CAI CONECT OAD 2 CAJ HOAD CONECT CAE 3 CAF CAJ HAE CONECT CAF 3 CAE CAK HAF CONECT CAG 3 CAK CAL HAG CONECT OAH 2 CAA CAL CONECT CAI 3 CAB OAC CAK CONECT CAJ 3 OAD CAE CAL CONECT CAK 3 CAF CAG CAI CONECT CAL 3 CAG OAH CAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET I75 22 HETNAM I75 1-(4-hydroxy-3-methoxyphenyl)ethanone FORMUL I75 C9 H10 O3 RESIDUE I76 54 CONECT CAA 4 CBE H1 H2 H3 CONECT CBE 4 CAA CAB NBF H4 CONECT CAB 4 CBE H5 H6 H7 CONECT NBF 3 CBE NAS C4 CONECT NAS 2 NBF CAZ CONECT C4 3 NBF N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H8 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 H9 H10 CONECT C5 3 C4 C6 CAZ CONECT CAZ 3 NAS C5 CAY CONECT CAY 3 CAZ CAO CAI CONECT CAO 3 CAY CBB H11 CONECT CAI 3 CAY CAK H12 CONECT CAK 3 CAI CBA H13 CONECT CBA 3 CAK CAN CBB CONECT CAN 3 CBA CAW H14 CONECT CBB 3 CAO CBA CAJ CONECT CAJ 3 CBB CAH H15 CONECT CAH 3 CAJ CAW H16 CONECT CAW 3 CAN CAH OAT CONECT OAT 2 CAW CAP CONECT CAP 4 OAT CAV H17 H18 CONECT CAV 3 CAP CAM CAG CONECT CAM 3 CAV CAU H19 CONECT CAU 3 CAM CLD CAF CONECT CLD 1 CAU CONECT CAF 3 CAU CAE H20 CONECT CAE 3 CAF CAG H21 CONECT CAG 3 CAV CAE H22 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CBE CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 C2 CONECT H9 1 NAC CONECT H10 1 NAC CONECT H11 1 CAO CONECT H12 1 CAI CONECT H13 1 CAK CONECT H14 1 CAN CONECT H15 1 CAJ CONECT H16 1 CAH CONECT H17 1 CAP CONECT H18 1 CAP CONECT H19 1 CAM CONECT H20 1 CAF CONECT H21 1 CAE CONECT H22 1 CAG END HET I76 54 HETNAM I76 3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2- HETNAM 2 I76 yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL I76 C25 H22 Cl1 N5 O1 RESIDUE I79 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 HN7 HN7A CONECT N8 3 C4 HN8 HN8A CONECT C9 3 C2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 N17 CONECT C14 3 C9 C13 H14 CONECT C15 3 C12 C16 C18 CONECT C16 3 C15 N17 H16 CONECT N17 3 C13 C16 C22 CONECT C18 4 C15 C19 H18 H18A CONECT C19 3 C18 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 HO21 CONECT C22 4 N17 C23 H22 H22A CONECT C23 3 C22 C24 C27 CONECT C24 3 C23 C25 C32 CONECT C25 3 C24 S26 C29 CONECT S26 2 C25 C27 CONECT C27 3 C23 S26 C28 CONECT C28 4 C27 H28 H28A H28B CONECT C29 3 C25 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 CL33 CONECT C32 3 C24 C31 H32 CONECT CL33 1 C31 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO21 1 O21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 END HET I79 55 HETNAM I79 {1-[(5-chloro-2-methyl-1-benzothiophen-3-yl)methyl]-6-( HETNAM 2 I79 3,5-diaminophenyl)-1H-indol-3-yl}acetic acid FORMUL I79 C26 H22 Cl1 N3 O2 S1 RESIDUE I7A 22 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT S2 4 O3 O4 N2 C3 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N2 3 S2 HN21 HN22 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 S2 C2 C4 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 CL2 CONECT C6 3 C1 C5 H6 CONECT CL1 1 C4 CONECT CL2 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2 1 C2 CONECT H6 1 C6 END HET I7A 22 HETNAM I7A 4,5-DICHLOROBENZENE-1,3-DISULFONAMIDE FORMUL I7A C6 H6 Cl2 N2 O4 S2 RESIDUE I7B 24 CONECT C2 3 C1 C3 H2 CONECT C1 3 C2 C6 S1 CONECT C6 3 C1 C5 N3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 CL1 CONECT C3 3 C2 C4 S2 CONECT S1 4 C1 N1 O2 O1 CONECT N1 3 S1 HN11 HN12 CONECT O2 1 S1 CONECT O1 1 S1 CONECT S2 4 C3 N2 O3 O4 CONECT N2 3 S2 HN21 HN22 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N3 3 C6 HN31 HN32 CONECT CL1 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET I7B 24 HETNAM I7B 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE FORMUL I7B C6 H8 Cl1 N3 O4 S2 RESIDUE I7C 27 CONECT C2 3 C1 C3 H2 CONECT C1 3 C2 C6 S1 CONECT C6 3 C1 C5 N3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C7 CONECT C3 3 C2 C4 S2 CONECT S1 4 C1 N1 O1 O2 CONECT N1 3 S1 HN11 HN12 CONECT O1 1 S1 CONECT O2 1 S1 CONECT S2 4 C3 N2 O3 O4 CONECT N2 3 S2 HN21 HN22 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N3 3 C6 HN31 HN32 CONECT C7 4 C4 F1 F2 F3 CONECT F1 1 C7 CONECT F2 1 C7 CONECT F3 1 C7 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET I7C 27 HETNAM I7C 4-AMINO-6-(TRIFLUOROMETHYL)BENZENE-1,3-DISULFONAMIDE FORMUL I7C C7 H8 F3 N3 O4 S2 RESIDUE I7P 59 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 O12 H2 CONECT C3 4 C2 C4 O13 H3 CONECT C4 4 C3 C5 O14 H4 CONECT C5 4 C4 C6 O15 H5 CONECT C6 4 C1 C5 O16 H6 CONECT O11 2 C1 PA1 CONECT O12 2 C2 PA2 CONECT O13 2 C3 PA3 CONECT O14 2 C4 PA4 CONECT O15 2 C5 PA5 CONECT O16 2 C6 PA6 CONECT O21 2 PA1 HO21 CONECT O22 2 PA2 HO22 CONECT O23 2 PA3 HO23 CONECT O24 2 PA4 HO24 CONECT O25 1 PA5 CONECT O26 2 PA6 HO26 CONECT O31 2 PA1 HO31 CONECT O32 1 PA2 CONECT O33 1 PA3 CONECT O34 1 PA4 CONECT O35 2 PA5 HO35 CONECT O36 2 PA6 HO36 CONECT O41 1 PA1 CONECT O42 2 PA2 HO42 CONECT O43 2 PA3 HO43 CONECT O44 2 PA4 HO44 CONECT O45 2 PA5 PB5 CONECT O46 1 PA6 CONECT O55 2 PB5 HO55 CONECT O65 2 PB5 HO65 CONECT O75 1 PB5 CONECT PA1 4 O11 O21 O31 O41 CONECT PA2 4 O12 O22 O32 O42 CONECT PA3 4 O13 O23 O33 O43 CONECT PA4 4 O14 O24 O34 O44 CONECT PA5 4 O15 O25 O35 O45 CONECT PA6 4 O16 O26 O36 O46 CONECT PB5 4 O45 O55 O65 O75 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT HO26 1 O26 CONECT HO31 1 O31 CONECT HO35 1 O35 CONECT HO36 1 O36 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO44 1 O44 CONECT HO55 1 O55 CONECT HO65 1 O65 END HET I7P 59 HETSYN I7P 1D-myo-inositol 5-diphosphate 1,2,3,4,6-pentakisphospha HETSYN 2 I7P te HETNAM I7P (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyc HETNAM 2 I7P lohexyl trihydrogen diphosphate FORMUL I7P C6 H19 O27 P7 RESIDUE I7T 52 CONECT O12 2 C12 H12 CONECT C12 3 O12 C1B C1C CONECT C1B 3 C12 C11 C5A CONECT C11 3 C1B O11 C1A CONECT O11 1 C11 CONECT C1A 3 C11 C10 C61 CONECT C10 3 C1A O10 C9 CONECT O10 2 C10 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C61 I7 CONECT C61 3 C1A C7 C6 CONECT C6 4 C61 C5A H61C H62C CONECT C5 4 C41 C5A H51C H52C CONECT C1C 4 C12 C1 O1C C41 CONECT C1 3 C1C O1 C2 CONECT O1 1 C1 CONECT O1C 2 C1C H1C CONECT C41 4 C5 C1C C4 H41 CONECT C4 4 C41 N4 C3 H4 CONECT N4 3 C4 C42 C43 CONECT C42 4 N4 H421 H422 H423 CONECT C43 4 N4 H431 H432 H433 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 H3 CONECT C2 3 C1 C3 C21 CONECT C21 3 C2 O21 N21 CONECT C5A 4 C1B C6 C5 H5A CONECT O21 1 C21 CONECT I7 1 C7 CONECT N21 3 C21 H211 H212 CONECT H12 1 O12 CONECT H5A 1 C5A CONECT H10 1 O10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41 1 C41 CONECT H1C 1 O1C CONECT H4 1 C4 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H3 1 O3 CONECT H211 1 N21 CONECT H212 1 N21 END HET I7T 52 HETNAM I7T 7-IODOTETRACYCLINE FORMUL I7T C21 H21 I1 N2 O7 RESIDUE I83 18 CONECT C17 4 N18 H1 H2 H3 CONECT N18 3 C17 PT H4 CONECT PT 4 N18 N21 CL1 CL2 CONECT N21 3 PT C22 C19 CONECT C22 4 N21 H5 H6 H7 CONECT C19 4 N21 H8 H9 H10 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 N18 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C19 CONECT CL1 1 PT CONECT CL2 1 PT END HET I83 18 HETSYN I83 trans-dimethylamine methylamine dichlorido platinum(II) HETNAM I83 bis(chloranyl)-(dimethylamino)-(methylamino)platinum FORMUL I83 C3 H10 Cl2 N2 Pt1 RESIDUE I84 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 C15 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 4 C2 H111 H112 H113 CONECT C15 4 C3 C16 H151 H152 CONECT C16 3 C15 N19 O21 CONECT N19 3 C16 C20 H19 CONECT C20 3 N19 C22 C26 CONECT O21 1 C16 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 C33 CONECT C24 3 C23 C25 S37 CONECT C25 3 C24 C26 C29 CONECT C26 3 C20 C25 H26 CONECT C29 4 C25 H291 H292 H293 CONECT C33 4 C23 H331 H332 H333 CONECT S37 4 C24 N38 O45 O46 CONECT N38 3 S37 C39 H38 CONECT C39 4 N38 C40 H391 H392 CONECT C40 3 C39 O43 O44 CONECT O43 2 C40 H43 CONECT O44 1 C40 CONECT O45 1 S37 CONECT O46 1 S37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 N19 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H38 1 N38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H43 1 O43 END HET I84 49 HETSYN I84 INHIBITOR IDD 384 HETNAM I84 [2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL HETNAM 2 I84 ]-GLYCINE FORMUL I84 C19 H22 N2 O5 S1 RESIDUE I85 56 CONECT N1 3 C21 C23 HN1 CONECT N2 3 C3 C12 HN2 CONECT C3 4 N2 C11 H3 H3A CONECT C4 3 C18 C21 H4 CONECT N5 2 C20 C21 CONECT N6 3 C14 C17 HN6 CONECT C7 4 C10 C12 C14 C22 CONECT N8 3 C9 C22 HN8 CONECT C9 3 N8 O13 C15 CONECT C10 4 C7 C11 H10 H10A CONECT C11 4 C3 C10 H11 H11A CONECT C12 4 N2 C7 H12 H12A CONECT O13 1 C9 CONECT C14 3 N6 C7 C15 CONECT C15 3 C9 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 N6 C16 C18 CONECT C18 3 C4 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 N5 C19 H20 CONECT C21 3 N1 C4 N5 CONECT C22 4 C7 N8 H22 H22A CONECT C23 3 N1 C24 O30 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C31 CONECT C29 3 C24 C28 H29 CONECT O30 1 C23 CONECT C31 4 C28 F32 F33 F34 CONECT F32 1 C31 CONECT F33 1 C31 CONECT F34 1 C31 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 END HET I85 56 HETNAM I85 N-{4-[(3S)-4'-oxo-1',4',5',6'-tetrahydrospiro[piperidin HETNAM 2 I85 e-3,7'-pyrrolo[3,2-c]pyridin]-2'-yl]pyridin-2-yl}-3-(tr HETNAM 3 I85 ifluoromethyl)benzamide FORMUL I85 C24 H22 F3 N5 O2 RESIDUE I8P 64 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 O12 H2 CONECT C3 4 C2 C4 O13 H3 CONECT C4 4 C3 C5 O14 H4 CONECT C5 4 C4 C6 O15 H5 CONECT C6 4 C1 C5 O16 H6 CONECT O11 2 C1 PA1 CONECT O12 2 C2 PA2 CONECT O13 2 C3 PA3 CONECT O14 2 C4 PA4 CONECT O15 2 C5 PA5 CONECT O16 2 C6 PA6 CONECT O21 1 PA1 CONECT O22 2 PA2 HO22 CONECT O23 2 PA3 HO23 CONECT O24 2 PA4 HO24 CONECT O25 1 PA5 CONECT O26 2 PA6 HO26 CONECT O31 2 PA1 HO31 CONECT O32 1 PA2 CONECT O33 1 PA3 CONECT O34 1 PA4 CONECT O35 2 PA5 HO35 CONECT O36 2 PA6 HO36 CONECT O41 2 PA1 PB1 CONECT O42 2 PA2 HO42 CONECT O43 2 PA3 HO43 CONECT O44 2 PA4 HO44 CONECT O45 2 PA5 PB5 CONECT O46 1 PA6 CONECT O51 2 PB1 HO51 CONECT O55 1 PB5 CONECT O61 1 PB1 CONECT O65 2 PB5 HO65 CONECT O71 2 PB1 HO71 CONECT O75 2 PB5 HO75 CONECT PA1 4 O11 O21 O31 O41 CONECT PA2 4 O12 O22 O32 O42 CONECT PA3 4 O13 O23 O33 O43 CONECT PA4 4 O14 O24 O34 O44 CONECT PA5 4 O15 O25 O35 O45 CONECT PA6 4 O16 O26 O36 O46 CONECT PB1 4 O41 O51 O61 O71 CONECT PB5 4 O45 O55 O65 O75 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT HO26 1 O26 CONECT HO31 1 O31 CONECT HO35 1 O35 CONECT HO36 1 O36 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO44 1 O44 CONECT HO51 1 O51 CONECT HO65 1 O65 CONECT HO71 1 O71 CONECT HO75 1 O75 END HET I8P 64 HETSYN I8P 1D-myo-inositol 1,5-bisdiphosphate 2,3,4,6-tetrakisphos HETSYN 2 I8P phate HETNAM I8P (1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohex HETNAM 2 I8P ane-1,3-diyl bis[trihydrogen (diphosphate)] FORMUL I8P C6 H20 O30 P8 RESIDUE I92 22 CONECT O01 2 C02 HO01 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 3 C02 O05 C06 CONECT O05 1 C04 CONECT C06 4 C04 C07 H06 H06A CONECT C07 3 C06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 BR15 CONECT BR15 1 C14 CONECT HO01 1 O01 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET I92 22 HETNAM I92 4-(2-bromophenyl)-2,4-dioxobutanoic acid FORMUL I92 C10 H7 Br1 O4 RESIDUE I93 25 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 C16 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 F06 C07 CONECT F06 1 C05 CONECT C07 3 C05 C08 C16 CONECT C08 3 C07 O09 C10 CONECT O09 1 C08 CONECT C10 4 C08 C11 H10 H10A CONECT C11 3 C10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 O14 O15 CONECT O14 2 C13 HO14 CONECT O15 1 C13 CONECT C16 3 C02 C07 CL17 CONECT CL17 1 C16 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO14 1 O14 END HET I93 25 HETNAM I93 4-(2-chloro-6-fluoro-3-methylphenyl)-2,4-dioxobutanoic HETNAM 2 I93 acid FORMUL I93 C11 H8 Cl1 F1 O4 RESIDUE I96 40 CONECT C1 3 C2 N3 C4 CONECT C2 3 C1 C5 C6 CONECT N3 3 C1 C7 HN3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C2 C9 H5 CONECT C6 4 C2 C10 C11 H6 CONECT C7 3 N3 N12 N13 CONECT C8 3 C4 C9 H8 CONECT C9 3 C5 C8 H9 CONECT C10 4 C6 H101 H102 H103 CONECT C11 4 C6 H111 H112 H113 CONECT N12 2 C7 C14 CONECT N13 3 C7 N15 HN13 CONECT C14 3 N12 N15 S16 CONECT N15 2 N13 C14 CONECT S16 2 C14 C17 CONECT C17 4 S16 C18 H171 H172 CONECT C18 3 C17 C19 S20 CONECT C19 3 C18 C21 H19 CONECT S20 2 C18 C22 CONECT C21 3 C19 C22 H21 CONECT C22 3 S20 C21 H22 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN13 1 N13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET I96 40 HETNAM I96 N-(2-ISOPROPYLPHENYL)-3-[(2-THIENYLMETHYL)THIO]-1H-1,2, HETNAM 2 I96 4-TRIAZOL-5-AMINE FORMUL I96 C16 H18 N4 S2 RESIDUE IA 56 CONECT C 3 C2 C4 H CONECT C1 3 C3 C5 C6 CONECT C2 3 C C3 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 C C5 I CONECT C5 3 C1 C4 H5 CONECT C6 3 C1 N1 N2 CONECT C7 3 C8 C12 N1 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT N1 3 C6 C7 HN1 CONECT N2 2 C6 C8 CONECT C13 3 C11 N3 N4 CONECT C14 3 C15 C19 N3 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N6 CONECT C19 3 C14 C18 H19 CONECT N3 3 C13 C14 HN3 CONECT N4 2 C13 C15 CONECT N6 3 C18 C20 C23 CONECT N7 4 C21 C22 C24 HN7 CONECT C20 4 N6 C21 H201 H202 CONECT C21 4 N7 C20 H211 H212 CONECT C22 4 N7 C23 H221 H222 CONECT C23 4 N6 C22 H231 H232 CONECT C24 4 N7 H241 H242 H243 CONECT I 1 C4 CONECT H 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET IA 56 HETNAM IA 2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BE HETNAM 2 IA NZIMIDAZOLE FORMUL IA C25 H24 I1 N6 1+ RESIDUE IA2 21 CONECT CL18 1 C10 CONECT C10 3 CL18 C9 N1 CONECT C9 3 C10 CL17 C8 CONECT CL17 1 C9 CONECT C8 3 C9 CL16 C7 CONECT CL16 1 C8 CONECT C7 3 C8 C4 N1 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL13 C1 CONECT CL13 1 C6 CONECT C3 3 C4 C2 O12 CONECT C2 3 C3 CL14 C1 CONECT N1 3 C10 C7 H1 CONECT CL14 1 C2 CONECT C1 3 C6 C2 HA CONECT O12 2 C3 H12 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H12 1 O12 CONECT HA 1 C1 END HET IA2 21 HETNAM IA2 2,4-DICHLORO-6-(3,4,5-TRICHLORO-1H-PYRROL-2YL)PHENOL FORMUL IA2 C10 H4 Cl5 N1 O1 RESIDUE IA9 48 CONECT CLG 1 CAX CONECT CAX 3 CLG CAS CAW CONECT CAS 3 CAX CAA CAT CONECT CAA 4 CAS H1 H2 H3 CONECT CAT 3 CAS FAF CAH CONECT FAF 1 CAT CONECT CAH 3 CAT CAJ H4 CONECT CAJ 3 CAH CAW H5 CONECT CAW 3 CAX CAJ CAR CONECT CAR 3 CAW OAC NAQ CONECT OAC 1 CAR CONECT NAQ 3 CAR CAV H6 CONECT CAV 3 NAQ CAL CAY CONECT CAL 3 CAV CAU H7 CONECT CAU 3 CAL NBB CAI CONECT NBB 3 CAU OAE OAD CONECT OAE 1 NBB CONECT OAD 1 NBB CONECT CAI 3 CAU CAK H8 CONECT CAK 3 CAI CAY H9 CONECT CAY 3 CAV CAK NBA CONECT NBA 3 CAY CAO CAP CONECT CAO 4 NBA CAM H10 H11 CONECT CAM 4 CAO NAZ H12 H13 CONECT NAZ 3 CAM CAB CAN CONECT CAB 4 NAZ H15 H16 H17 CONECT CAN 4 NAZ CAP H18 H19 CONECT CAP 4 NBA CAN H20 H21 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAJ CONECT H6 1 NAQ CONECT H7 1 CAL CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAM CONECT H13 1 CAM CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 CAP CONECT H21 1 CAP END HET IA9 48 HETNAM IA9 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl HETNAM 2 IA9 )-5-nitrophenyl]benzamide FORMUL IA9 C19 H20 Cl1 F1 N4 O3 RESIDUE IAA 38 CONECT O4 2 C18 HO4 CONECT C18 3 O4 O3 C17 CONECT O3 1 C18 CONECT C17 4 C18 O2 H171 H172 CONECT O2 2 C17 N3 CONECT N3 2 O2 C10 CONECT C10 3 N3 C9 C12 CONECT C9 3 C10 C8 N2 CONECT C8 3 C9 C7 C6 CONECT C7 3 C8 O1 N1 CONECT O1 1 C7 CONECT N1 2 C7 C1 CONECT C1 3 N1 C2 C6 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C8 C1 C5 CONECT N2 2 C9 C11 CONECT C11 3 N2 C16 C12 CONECT C16 4 C11 C15 H161 H162 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C10 C11 C13 CONECT HO4 1 O4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET IAA 38 HETSYN IAA 2-{O-[2'-(2-OXO-(2H3H)INDOLE-3-YLIDENE)-(2'H3'H)INDOLE- HETSYN 2 IAA 3'-YLIDENE]-AMINOOXY}-ACETATE HETNAM IAA ({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE HETNAM 2 IAA ]AMINO}OXY)ACETIC ACID FORMUL IAA C18 H13 N3 O4 RESIDUE IAB 87 CONECT C1X 4 C2X O1X O5X H1X CONECT C2X 4 C1X C3X O2X H2X CONECT C3X 4 C2X C4X O3X H3X CONECT C4X 4 C3X C5X O4X H4X CONECT C5X 4 C4X C6X O5X H5X CONECT C6X 4 C5X O6X H6X1 H6X2 CONECT O1X 2 C1X C6W CONECT O2X 2 C2X H5 CONECT O3X 2 C3X H4 CONECT O4X 2 C4X C1Y CONECT O5X 2 C1X C5X CONECT O6X 2 C6X H6X CONECT C1Y 4 O4X C2Y O5Y H1Y CONECT C2Y 4 C1Y C3Y O2Y H2Y CONECT C3Y 4 C2Y C4Y O3Y H3Y CONECT C4Y 4 C3Y C5Y N4Y H1 CONECT C5Y 4 C4Y C6Y O5Y H5Y CONECT C6Y 4 C5Y H6Y1 H6Y2 H6Y3 CONECT O2Y 2 C2Y H3 CONECT O3Y 2 C3Y H2 CONECT N4Y 3 C4Y C1Z H4Y CONECT O5Y 2 C1Y C5Y CONECT C1Z 4 N4Y C2Z C6Z H1Z CONECT C2Z 4 C1Z O2Z C3Z H2Z CONECT O2Z 2 C2Z H10 CONECT C3Z 4 C2Z O3Z C4Z H3Z CONECT O3Z 2 C3Z H11 CONECT C4Z 4 C3Z O4Z C5Z H4Z CONECT O4Z 2 C4Z H12 CONECT C5Z 3 C4Z C6Z C7Z CONECT C6Z 3 C1Z C5Z H6Z CONECT C7Z 4 C5Z O7Z H7Z1 H7Z2 CONECT O7Z 2 C7Z H7Z CONECT C1W 4 C2W O5W O1W H1W CONECT C2W 4 C1W C3W O2W H2W CONECT C3W 4 C2W C4W O3W H3W CONECT C4W 4 C3W C5W O4W H4W CONECT C5W 4 C4W C6W O5W H5W CONECT C6W 4 O1X C5W H6W1 H6W2 CONECT O2W 2 C2W H7 CONECT O3W 2 C3W H8 CONECT O4W 2 C4W H9 CONECT O5W 2 C1W C5W CONECT O1W 2 C1W H6 CONECT H1X 1 C1X CONECT H2X 1 C2X CONECT H3X 1 C3X CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H6X1 1 C6X CONECT H6X2 1 C6X CONECT H5 1 O2X CONECT H4 1 O3X CONECT H6X 1 O6X CONECT H1Y 1 C1Y CONECT H2Y 1 C2Y CONECT H3Y 1 C3Y CONECT H1 1 C4Y CONECT H5Y 1 C5Y CONECT H6Y1 1 C6Y CONECT H6Y2 1 C6Y CONECT H6Y3 1 C6Y CONECT H3 1 O2Y CONECT H2 1 O3Y CONECT H4Y 1 N4Y CONECT H1Z 1 C1Z CONECT H2Z 1 C2Z CONECT H10 1 O2Z CONECT H3Z 1 C3Z CONECT H11 1 O3Z CONECT H4Z 1 C4Z CONECT H12 1 O4Z CONECT H6Z 1 C6Z CONECT H7Z1 1 C7Z CONECT H7Z2 1 C7Z CONECT H7Z 1 O7Z CONECT H1W 1 C1W CONECT H2W 1 C2W CONECT H3W 1 C3W CONECT H4W 1 C4W CONECT H5W 1 C5W CONECT H6W1 1 C6W CONECT H6W2 1 C6W CONECT H7 1 O2W CONECT H8 1 O3W CONECT H9 1 O4W CONECT H6 1 O1W END HET IAB 87 HETSYN IAB 4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLO HETSYN 2 IAB HEX-2-EN-1-YL]AMINO}-ALPHA-D-LYXO-HEXOPYRANOSYL-(1->4)- HETSYN 3 IAB ALPHA-D-THREO-HEXOPYRANOSYL-(1->6)-ALPHA-L-THREO-HEXOPY HETSYN 4 IAB RANOSE HETNAM IAB ISO-ACARBOSE FORMUL IAB C25 H43 N1 O18 RESIDUE IAC 22 CONECT C 3 C1 C5 N CONECT C1 3 C C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C7 3 C1 C8 C17 CONECT C8 3 C7 N H8 CONECT C17 4 C7 C18 H171 H172 CONECT C18 3 C17 O2 O3 CONECT N 3 C C8 HN CONECT O2 2 C18 HO2 CONECT O3 1 C18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN 1 N CONECT HO2 1 O2 END HET IAC 22 HETSYN IAC INDOLE ACETIC ACID HETNAM IAC 1H-INDOL-3-YLACETIC ACID FORMUL IAC C10 H9 N1 O2 RESIDUE IAD 35 CONECT OD2 2 CG HD2 CONECT CG 3 OD2 OD1 CB CONECT OD1 1 CG CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O O1 CONECT O 1 C CONECT O1 2 C HO1 CONECT N 3 CA C11 H CONECT C11 3 N O11 C10 CONECT O11 1 C11 CONECT C10 4 C11 C3 H1 H2A CONECT C3 3 C10 C2 C9 CONECT C2 3 C3 N1 H2 CONECT N1 3 C2 C8 HN1 CONECT C9 3 C3 C4 C8 CONECT C4 3 C9 C5 H4 CONECT C8 3 N1 C9 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT HD2 1 OD2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO1 1 O1 CONECT H 1 N CONECT H1 1 C10 CONECT H2A 1 C10 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 END HET IAD 35 HETNAM IAD N-[1H-INDOL-3-YL-ACETYL]ASPARTIC ACID FORMUL IAD C14 H14 N2 O5 RESIDUE IAG 29 CONECT O3 2 C12 HO3 CONECT C12 3 O3 O2 C11 CONECT O2 1 C12 CONECT C11 4 C12 N2 H111 H112 CONECT N2 3 C11 C10 HN2 CONECT C10 3 N2 O1 C9 CONECT O1 1 C10 CONECT C9 4 C10 C2 HC91 HC92 CONECT C2 3 C9 C1 C7 CONECT C1 3 C2 N1 HC1 CONECT N1 3 C1 C8 HN1 CONECT C7 3 C2 C8 C3 CONECT C8 3 N1 C7 C6 CONECT C6 3 C8 C5 HC6 CONECT C5 3 C6 C4 HC5 CONECT C4 3 C5 C3 HC4 CONECT C3 3 C7 C4 HC3 CONECT HO3 1 O3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN2 1 N2 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC1 1 C1 CONECT HN1 1 N1 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HC3 1 C3 END HET IAG 29 HETNAM IAG N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID FORMUL IAG C12 H12 N2 O3 RESIDUE IAM 37 CONECT N 3 CA HN2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HB1 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 CT CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT CT 4 CZ NH HT1 HT2 CONECT NH 3 CT CI HH CONECT CI 4 NH CK1 CK2 HI CONECT CK1 4 CI HK11 HK12 HK13 CONECT CK2 4 CI HK21 HK22 HK23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HB1 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HT1 1 CT CONECT HT2 1 CT CONECT HH 1 NH CONECT HI 1 CI CONECT HK11 1 CK1 CONECT HK12 1 CK1 CONECT HK13 1 CK1 CONECT HK21 1 CK2 CONECT HK22 1 CK2 CONECT HK23 1 CK2 CONECT HXT 1 OXT END HET IAM 37 HETNAM IAM 4-[(ISOPROPYLAMINO)METHYL]PHENYLALANINE FORMUL IAM C13 H20 N2 O2 RESIDUE IAN 27 CONECT C1 3 C2 C6 C8 CONECT O1 2 P1 C7 CONECT P1 4 O1 O4 C8 O41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT O3 2 C8 C9 CONECT C4 3 C3 C5 H4 CONECT O4 2 P1 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 O1 H7 H7A H7B CONECT C8 4 C1 P1 O3 H8 CONECT C9 4 O3 H9 H9A H9B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT O41 1 P1 END HET IAN 27 HETNAM IAN methyl hydrogen (R)-[(R)-methoxy(phenyl)methyl]phosphon HETNAM 2 IAN ate FORMUL IAN C9 H13 O4 P1 RESIDUE IAP 23 CONECT B 3 O1 O2 C1 CONECT O1 2 B HO11 CONECT O2 2 B HO21 CONECT C1 3 B C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 N1 CONECT C6 3 C1 C5 H61 CONECT N1 3 C5 C7 HN11 CONECT C7 3 N1 O3 C8 CONECT O3 1 C7 CONECT C8 4 C7 I H81 H82 CONECT I 1 C8 CONECT HO11 1 O1 CONECT HO21 1 O2 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT HN11 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 END HET IAP 23 HETNAM IAP 4-IODO-ACETAMIDO PHENYLBORONIC ACID FORMUL IAP C8 H9 B1 I1 N1 O3 RESIDUE IAQ 57 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 4 C3 H7 H7A H7B CONECT C13 3 C14 C12 H13 CONECT C15 3 C14 F22 C16 CONECT C21 3 N17 N20 H21 CONECT C24 4 N23 H24 H24A H24B CONECT C26 3 C28 C25 H26 CONECT C28 3 C26 C29 H28 CONECT O27 1 C25 CONECT C25 3 C26 O27 N23 CONECT C29 4 C28 N30 H29 H29A CONECT N30 3 C29 C32 C31 CONECT C32 4 N30 H32 H32A H32B CONECT C31 4 N30 H31 H31A H31B CONECT N23 3 C24 C25 C14 CONECT C14 3 C13 C15 N23 CONECT F22 1 C15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C16 N10 C12 CONECT N10 2 C11 C9 CONECT C12 3 C13 C11 N17 CONECT N17 3 C21 C12 C18 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H19 CONECT C18 3 N17 C19 C9 CONECT C9 3 N10 C18 N8 CONECT N8 3 C9 C2 HN8 CONECT C2 3 N8 C3 C1 CONECT C3 3 C4 C7 C2 CONECT C1 3 C6 C2 H1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HN8 1 N8 CONECT H1 1 C1 END HET IAQ 57 HETNAM IAQ (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)a HETNAM 2 IAQ mino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enami HETNAM 3 IAQ de FORMUL IAQ C24 H25 F1 N6 O1 RESIDUE IAR 24 CONECT C 3 O CA OXT CONECT N 2 CA H CONECT O 1 C CONECT CA 3 C N CB CONECT CB 4 CA CG HB2 HB3 CONECT CD 4 NE CG HD2 HD3 CONECT NE 3 CD CZ HE CONECT CG 4 CB CD HG2 HG3 CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HH21 CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HG2 1 CG CONECT HG3 1 CG CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH12 1 NH1 CONECT OXT 2 C HXT CONECT HE 1 NE CONECT HXT 1 OXT END HET IAR 24 HETNAM IAR (2E)-5-[(diaminomethylidene)amino]-2-iminopentanoic aci HETNAM 2 IAR d FORMUL IAR C6 H12 N4 O2 RESIDUE IAS 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT OD2 2 CG HD2 CONECT HD2 1 OD2 END HET IAS 16 HETSYN IAS L-aspartic acid HETNAM IAS BETA-L-ASPARTIC ACID FORMUL IAS C4 H7 N1 O4 RESIDUE IAV 38 CONECT O1 1 C10 CONECT C10 3 O1 N2 C9 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C12 C13 H11 CONECT C12 3 C11 O2 O3 CONECT O2 1 C12 CONECT O3 2 C12 HO3 CONECT C13 4 C11 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C9 4 C10 C2 HC91 HC92 CONECT C2 3 C9 C1 C7 CONECT C1 3 C2 N1 HC1 CONECT N1 3 C1 C8 HN1 CONECT C8 3 N1 C6 C7 CONECT C6 3 C8 C5 HC6 CONECT C7 3 C2 C8 C3 CONECT C3 3 C7 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C6 C4 HC5 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC1 1 C1 CONECT HN1 1 N1 CONECT HC6 1 C6 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 END HET IAV 38 HETNAM IAV N-[1H-INDOL-3-YL-ACETYL]VALINE ACID FORMUL IAV C15 H18 N2 O3 RESIDUE IB 60 CONECT CYT 3 C2 C4 O CONECT C1 3 C3 C5 C6 CONECT C2 3 CYT C3 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 CYT C5 I CONECT C5 3 C1 C4 H5 CONECT O 2 CYT CN2 CONECT C6 3 C1 N1 N2 CONECT C7 3 C8 C12 N1 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT N1 3 C6 C7 HN1 CONECT N2 2 C6 C8 CONECT C13 3 C11 N3 N4 CONECT C14 3 C15 C19 N3 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N6 CONECT C19 3 C14 C18 H19 CONECT N3 3 C13 C14 HN3 CONECT N4 2 C13 C15 CONECT N6 3 C18 C20 C23 CONECT N7 4 C21 C22 C24 HN7 CONECT C20 4 N6 C21 H201 H202 CONECT C21 4 N7 C20 H211 H212 CONECT C22 4 N7 C23 H221 H222 CONECT C23 4 N6 C22 H231 H232 CONECT C24 4 N7 H241 H242 H243 CONECT I 1 C4 CONECT CN2 4 O HN21 HN22 HN23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 END HET IB 60 HETNAM IB 2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)- HETNAM 2 IB 2,5'-BI-BENZIMIDAZOLE FORMUL IB C26 H26 I1 N6 O1 1+ RESIDUE IB2 78 CONECT PA 4 O1A O2A C3A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT C3A 4 PA PB H3A1 H3A2 CONECT PB 4 C3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G S2G O5' CONECT O1G 1 PG CONECT S2G 2 PG HSG2 CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3' CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2' CONECT C1D 4 O4D C2D N9A H1D CONECT O5' 2 PG C5' CONECT C5' 4 O5' C4' H51X H52X CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3X CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2X CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N9A 3 C1D C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HNA1 HNA2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT HOA2 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT HOB2 1 O2B CONECT HSG2 1 S2G CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3' 1 O3D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H1D 1 C1D CONECT H51X 1 C5' CONECT H52X 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3X 1 O3' CONECT H2' 1 C2' CONECT HO2X 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H8A 1 C8A CONECT HNA1 1 N6A CONECT HNA2 1 N6A CONECT H2A 1 C2A END HET IB2 78 HETSYN IB2 ADO-P-CH2-P-PS-ADO HETNAM IB2 P1-P2-METHYLENE-P3-THIO-DIADENOSINE TRIPHOSPHATE FORMUL IB2 C21 H29 N10 O14 P3 S1 RESIDUE IB3 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C19 CONECT O9 2 P8 H5 CONECT P8 4 O9 O11 O10 C7 CONECT O11 1 P8 CONECT O10 2 P8 H6 CONECT C7 4 C3 P8 C12 H7 CONECT C12 4 C7 C13 H8 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 3 C13 N16 O15 CONECT N16 3 C14 C17 O18 CONECT C17 4 N16 H12 H13 H14 CONECT O18 2 N16 H15 CONECT O15 1 C14 CONECT C19 4 C6 H16 H17 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 O9 CONECT H6 1 O10 CONECT H7 1 C7 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 O18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 END HET IB3 37 HETNAM IB3 [(1S)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxo HETNAM 2 IB3 butyl]phosphonic acid FORMUL IB3 C12 H18 N1 O5 P1 RESIDUE IB8 72 CONECT C28 4 C23 O3 H281 H282 CONECT C30 4 N3 C26 H301 H302 CONECT N3 3 C30 C31 C23 CONECT C31 4 N3 H311 H312 H313 CONECT C25 4 N2 H251 H252 H253 CONECT N2 3 C25 C24 C26 CONECT C24 4 N2 H241 H242 H243 CONECT C22 4 N1 C23 H221 H222 CONECT N1 3 C22 C1 C9 CONECT C1 3 N1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C8 C4 CONECT C8 3 C5 O2 O1 CONECT O2 2 C8 H2 CONECT O1 1 C8 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C16 C9 CONECT C16 4 C7 C17 C18 H16 CONECT C17 4 C16 C20 H171 H172 CONECT C20 4 C17 C21 H201 H202 CONECT C21 4 C20 C19 H211 H212 CONECT C19 4 C21 C18 H191 H192 CONECT C23 4 C28 N3 C22 H23 CONECT C18 4 C16 C19 H181 H182 CONECT C9 3 N1 C7 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 O3 CONECT O3 2 C28 C15 CONECT C26 4 C30 N2 H261 H262 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H23 1 C23 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET IB8 72 HETNAM IB8 (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)a HETNAM 2 IB8 mino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11 HETNAM 3 IB8 -carboxylic acid FORMUL IB8 C29 H37 N3 O3 RESIDUE IBA 52 CONECT C6 3 C5 C7 H6 CONECT C5 3 C6 C4 N5 CONECT C4 3 C5 C3 N4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C7 C1 CONECT C7 3 C6 C2 H7 CONECT C1 3 C2 O21 O20 CONECT O21 2 C1 H21 CONECT O20 1 C1 CONECT N4 3 C4 C8 HN4 CONECT C8 4 N4 C11 C9 H8 CONECT C11 4 C8 C12 H111 H112 CONECT C9 4 C8 C10 H91 H92 CONECT C12 4 C11 H121 H122 H123 CONECT C10 4 C9 H101 H102 H103 CONECT N5 3 C5 C13 C16 CONECT C13 4 N5 C14 C18 C17 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 N5 C15 O13 CONECT O13 1 C16 CONECT C18 4 C13 O18 H181 H182 CONECT O18 2 C18 H18 CONECT C17 4 C13 N17 H171 H172 CONECT N17 3 C17 H11 H12 CONECT H21 1 O21 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H18 1 O18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H11 1 N17 CONECT H12 1 N17 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H3 1 C3 END HET IBA 52 HETSYN IBA 1-(4-CARBOXY-2-(3-PENTYLAMINO)PHENYL)-5-AMINOMETHYL-5-H HETSYN 2 IBA YDROXYMETHYL-PYRROLIDIN-2-ONE HETNAM IBA 4-[(2R)-2-(AMINOMETHYL)-2-(HYDROXYMETHYL)-5-OXOPYRROLID HETNAM 2 IBA IN-1-YL]-3-[(1-ETHYLPROPYL)AMINO]BENZOIC ACID FORMUL IBA C18 H27 N3 O4 RESIDUE IBB 50 CONECT C1 4 C4 N1 N2 H1 CONECT C2 4 C3 N1 H21A H22 CONECT C3 4 C2 N2 H31 H32 CONECT C4 3 C1 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N4 CONECT C8 3 C7 C9 N3 CONECT C9 3 C4 C8 H9 CONECT C10 3 C22 N3 N4 CONECT C11 3 C12 C23 N6 CONECT C12 3 C11 C13 N5 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C22 H14 CONECT C15 3 C16 N5 N6 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O1 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C10 C14 C23 CONECT C23 3 C11 C22 H23 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C1 C3 HN2 CONECT N3 3 C8 C10 HN3 CONECT N4 2 C7 C10 CONECT N5 2 C12 C15 CONECT N6 3 C11 C15 HN6 CONECT O1 2 C19 HO1 CONECT H1 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN6 1 N6 CONECT HO1 1 O1 END HET IBB 50 HETNAM IBB 5-(2-IMIDAZOLINYL)-2-[2-(4-HYDROXYPHENYL)-5-BENZIMIDAZO HETNAM 2 IBB LYL]BENZIMIDAZOLE FORMUL IBB C23 H20 N6 O1 RESIDUE IBC 31 CONECT O4 2 C11 HO4 CONECT C11 3 O4 O3 C10 CONECT O3 1 C11 CONECT C10 4 C11 N2 C9 H10 CONECT N2 3 C10 HN21 HN22 CONECT C9 4 C10 C4 H91 H92 CONECT C4 3 C9 C1 C5 CONECT C1 3 C4 C3 C2 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C3 H81 H82 CONECT C3 3 C1 C8 O1 CONECT O1 2 C3 N1 CONECT N1 2 O1 C2 CONECT C2 3 C1 N1 O2 CONECT O2 2 C2 HO2 CONECT HO4 1 O4 CONECT H10 1 C10 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO2 1 O2 END HET IBC 31 HETSYN IBC 2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4-ISO HETSYN 2 IBC XAZOLYL)PROPIONIC ACID HETNAM IBC 3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL) HETNAM 2 IBC -L-ALANINE FORMUL IBC C11 H14 N2 O4 RESIDUE IBD 56 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAD CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 SAT CONECT C5 3 C4 C6 CAJ CONECT C6 3 N1 C5 CBA CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 CAL HAB HABA HABB CONECT CAC 4 CAM HAC HACA HACB CONECT NAD 3 C2 HNAD HNAA CONECT OAE 1 CAU CONECT CLAF 1 CAW CONECT CLAG 1 CAX CONECT CAH 3 CAW CAX HAH CONECT CAI 3 CAY CBA HAI CONECT CAJ 3 C5 CAZ HAJ CONECT CAK 4 CAA NAR HAK HAKA CONECT CAL 4 CAB NBE HAL HALA CONECT CAM 4 CAC NBE HAM HAMA CONECT CAN 4 CAO OAS HAN HANA CONECT CAO 4 CAN NBE HAO HAOA CONECT NAR 3 CAK CAU HNAR CONECT OAS 2 CAN CAY CONECT SAT 2 C4 CAZ CONECT CAU 3 OAE NAR CAZ CONECT CAW 3 CLAF CAH CAY CONECT CAX 3 CLAG CAH CBA CONECT CAY 3 CAI OAS CAW CONECT CAZ 3 CAJ SAT CAU CONECT CBA 3 C6 CAI CAX CONECT NBE 3 CAL CAM CAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAR 1 NAR END HET IBD 56 HETNAM IBD 2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]pheny HETNAM 2 IBD l}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide FORMUL IBD C21 H25 Cl2 N5 O2 S1 RESIDUE IBF 12 CONECT F6 1 C6 CONECT C6 3 F6 C1 C5 CONECT C1 3 C6 I1 C2 CONECT I1 1 C1 CONECT C5 3 C6 F5 C4 CONECT F5 1 C5 CONECT C4 3 C5 F4 C3 CONECT F4 1 C4 CONECT C3 3 C4 F3 C2 CONECT F3 1 C3 CONECT C2 3 C1 C3 F2 CONECT F2 1 C2 END HET IBF 12 HETNAM IBF 1,2,3,4,5-pentafluoro-6-iodobenzene FORMUL IBF C6 F5 I1 RESIDUE IBG 50 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1C CONECT C1 3 CA1 O11 O12 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT CB1 4 CA1 CG1 HCB1 HCB2 CONECT CG1 4 CB1 CD1 HCG1 HCG2 CONECT CD1 3 CG1 OE1 N2 CONECT OE1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2C CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 CS CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HC31 HC32 CONECT C3 3 CA3 O31 O32 CONECT O31 2 C3 H31 CONECT O32 1 C3 CONECT CS 4 SG2 C1S HCS1 HCS2 CONECT C1S 3 CS C2S C6S CONECT C2S 3 C1S C3S I2S CONECT C3S 3 C2S C4S H3S CONECT I2S 1 C2S CONECT C4S 3 C3S C5S H4S CONECT C5S 3 C4S C6S H5S CONECT C6S 3 C1S C5S H6S CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1C 1 CA1 CONECT H12 1 O12 CONECT HCB1 1 CB1 CONECT HCB2 1 CB1 CONECT HCG1 1 CG1 CONECT HCG2 1 CG1 CONECT HN2 1 N2 CONECT HA2C 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HC31 1 CA3 CONECT HC32 1 CA3 CONECT H31 1 O31 CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT H3S 1 C3S CONECT H4S 1 C4S CONECT H5S 1 C5S CONECT H6S 1 C6S END HET IBG 50 HETNAM IBG GAMMA-GLUTAMYL[S-(2-IODOBENZYL)CYSTEINYL]GLYCINE FORMUL IBG C17 H22 I1 N3 O6 S1 RESIDUE IBH 40 CONECT F1 1 C11 CONECT C11 3 F1 C12 C10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 F C10 CONECT F 1 C15 CONECT C10 3 C11 C15 C9 CONECT C9 4 C10 C8 H91C H92C CONECT C8 3 C9 O N3 CONECT O 1 C8 CONECT N3 2 C8 C7 CONECT C7 3 N3 N2 S1 CONECT N2 3 C7 N1 H2 CONECT N1 2 N2 C6 CONECT S1 2 C7 C6 CONECT C6 3 N1 S1 C4 CONECT C4 4 C6 C5 O1 C3 CONECT C5 4 C4 H51C H52C H53C CONECT O1 2 C4 H1 CONECT C3 3 C4 S N CONECT S 2 C3 C2 CONECT C2 3 S C1 HA CONECT N 2 C3 C1 CONECT C1 3 C2 N C CONECT C 4 C1 HC1 HC2 HC3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H2 1 N2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H1 1 O1 CONECT HA 1 C2 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET IBH 40 HETNAM IBH (NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methy HETNAM 2 IBH l-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiaz HETNAM 3 IBH ol-2-ylidene]ethanamide FORMUL IBH C16 H14 F2 N4 O2 S2 RESIDUE IBI 95 CONECT C1 4 C2 N3 H1 H1A CONECT C2 4 C1 N4 H2 H2A CONECT C5 4 C6 N3 H5 H5A CONECT C6 4 C5 N4 H6 H6A CONECT C7 4 C8 C9 H7 H7A CONECT C8 4 C7 C10 H8 H8A CONECT C11 4 C12 C9 H11 H11A CONECT C12 4 C11 C10 H12 H12A CONECT C15 3 C17 C13 H15 CONECT C16 3 C18 O37 C14 CONECT C17 3 C15 C18 C39 CONECT C18 3 C16 C17 H18 CONECT C21 4 C31 N23 C20 H21 CONECT N22 3 C24 C36 C20 CONECT C24 3 N22 C25 C29 CONECT C31 4 C21 C32 H31 H31A CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C34 C35 N23 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 4 C33 H35 H35A H35B CONECT C36 4 N22 H36 H36A H36B CONECT C38 4 O37 H38 H38A H38B CONECT C39 3 C17 O40 N41 CONECT O40 1 C39 CONECT O37 2 C16 C38 CONECT C14 3 C16 N19 C13 CONECT N19 3 C14 C26 HN19 CONECT C26 3 N19 N27 N28 CONECT N27 2 C26 C25 CONECT C25 3 C24 N27 N23 CONECT N23 3 C21 C33 C25 CONECT N28 2 C26 C29 CONECT C29 3 C24 N28 H29 CONECT C20 3 C21 N22 O30 CONECT O30 1 C20 CONECT C13 3 C15 C14 H13 CONECT N41 3 C39 C9 HN41 CONECT C9 4 C7 C11 N41 H9 CONECT C10 4 C8 C12 N3 H10 CONECT N3 3 C1 C5 C10 CONECT N4 3 C2 C6 C42 CONECT C42 4 N4 C43 H42 H42A CONECT C43 4 C42 C45 C44 H43 CONECT C45 4 C43 C44 H45 H45A CONECT C44 4 C43 C45 H44 H44A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT HN19 1 N19 CONECT H29 1 C29 CONECT H13 1 C13 CONECT HN41 1 N41 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H44 1 C44 CONECT H44A 1 C44 END HET IBI 95 HETNAM IBI N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohe HETNAM 2 IBI xyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo- HETNAM 3 IBI 5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzami HETNAM 4 IBI de FORMUL IBI C34 H50 N8 O3 RESIDUE IBK 38 CONECT CAA 4 CAT HAA HAAA HAAB CONECT CAB 4 CAT HAB HABA HABB CONECT OAC 1 CAP CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD SAO HAE CONECT CAF 3 CAD CAS HAF CONECT CAG 3 CAQ CAR HAG CONECT CAH 4 NAL CAT HAH HAHA CONECT CAI 4 OAM CAP HAI HAIA CONECT CAJ 4 OAM CAQ HAJ HAJA CONECT NAK 2 OAN CAQ CONECT NAL 3 CAH CAP HNAL CONECT OAM 2 CAI CAJ CONECT OAN 2 NAK CAR CONECT SAO 2 CAE CAS CONECT CAP 3 OAC CAI NAL CONECT CAQ 3 CAG CAJ NAK CONECT CAR 3 CAG OAN CAS CONECT CAS 3 CAF SAO CAR CONECT CAT 4 CAA CAB CAH HAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAL 1 NAL CONECT HAT 1 CAT END HET IBK 38 HETNAM IBK N-isobutyl-2-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methox HETNAM 2 IBK y}acetamide FORMUL IBK C14 H18 N2 O3 S1 RESIDUE IBM 30 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 3 C4 C2 C11 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 C6 C10 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT O2 1 C2 CONECT C10 4 N1 H101 H102 H103 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET IBM 30 HETNAM IBM 3-ISOBUTYL-1-METHYLXANTHINE FORMUL IBM C10 H14 N4 O2 RESIDUE IBN 16 CONECT C4 4 C2 H41 H42 H43 CONECT C2 4 C4 C3 C1 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C1 4 C2 N H11 H12 CONECT N 3 C1 HN1 HN2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N CONECT HN2 1 N END HET IBN 16 HETSYN IBN ISOBUTYRONITRILE HETNAM IBN 2-METHYLPROPAN-1-AMINE FORMUL IBN C4 H11 N1 RESIDUE IBO 15 CONECT CA 4 C CB1 CB2 HA CONECT C 3 CA NA O2 CONECT NA 3 C HAN1 HAN2 CONECT O2 1 C CONECT CB1 4 CA HB11 HB12 HB13 CONECT CB2 4 CA HB21 HB22 HB23 CONECT HAN1 1 NA CONECT HAN2 1 NA CONECT HA 1 CA CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 END HET IBO 15 HETNAM IBO 2-METHYLPROPANAMIDE FORMUL IBO C4 H9 N1 O1 RESIDUE IBP 33 CONECT C1 3 C6 O1 O2 CONECT C2 4 C3 C11 H21 H22 CONECT C3 4 C2 C4 C5 H31 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT C6 4 C1 C7 C8 H61 CONECT C7 4 C6 H71 H72 H73 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C2 C10 C12 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT HO1 1 O1 END HET IBP 33 HETSYN IBP 2-(4-ISOBUTYLPHENYL)PROPIONIC ACID HETNAM IBP IBUPROFEN FORMUL IBP C13 H18 O2 RESIDUE IBR 28 CONECT C' 3 O' C2' H' CONECT O' 1 C' CONECT C1' 3 C2' C6' C2 CONECT C2' 3 C' C1' C3' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N 3 C4' HN1 HN2 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1' C1 H21 H22 CONECT O11 2 C1 C2E CONECT O12 1 C1 CONECT C1E 4 C2E BR HE11 HE12 CONECT C2E 4 O11 C1E HE21 HE22 CONECT BR 1 C1E CONECT H' 1 C' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN1 1 N CONECT HN2 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT HE11 1 C1E CONECT HE12 1 C1E CONECT HE21 1 C2E CONECT HE22 1 C2E END HET IBR 28 HETNAM IBR (2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE FORMUL IBR C11 H12 Br1 N1 O3 RESIDUE IBS 48 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 P5 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O11 O12 O13 CONECT O11 1 P1 CONECT O12 2 P1 C21 CONECT C21 4 O12 C24 H211 H212 CONECT C24 3 C21 O29 C25 CONECT O29 1 C24 CONECT C25 4 C24 O26 H25 H251 CONECT O26 2 C25 H26 CONECT O13 2 P1 HO13 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 HO42 CONECT O43 2 P4 HO43 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 HO52 CONECT O53 2 P5 HO53 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H25 1 C25 CONECT H251 1 C25 CONECT H26 1 O26 CONECT HO13 1 O13 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO52 1 O52 CONECT HO53 1 O53 END HET IBS 48 HETNAM IBS L-ALPHA-GLYCEROPHOSPHO-D-MYO-INOSITOL-4,5-BIS-PHOSPHATE FORMUL IBS C9 H19 O17 P3 RESIDUE IBU 18 CONECT C 3 OA2 OA1 O3 CONECT OA2 1 C CONECT OA1 2 C CB CONECT CB 4 OA1 CG H1B H2B CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG H1D1 H2D1 H3D1 CONECT CD2 4 CG H1D2 H2D2 H3D2 CONECT H1B 1 CB CONECT H2B 1 CB CONECT HG 1 CG CONECT H1D1 1 CD1 CONECT H2D1 1 CD1 CONECT H3D1 1 CD1 CONECT H1D2 1 CD2 CONECT H2D2 1 CD2 CONECT H3D2 1 CD2 CONECT O3 2 C H10 CONECT H10 1 O3 END HET IBU 18 HETNAM IBU 2-methylpropyl hydrogen carbonate FORMUL IBU C5 H10 O3 RESIDUE IBZ 16 CONECT S 2 C HS1 CONECT C 4 S C1 H1 H2 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 I CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT I 1 C2 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HS1 1 S END HET IBZ 16 HETNAM IBZ 2-IODOBENZYLTHIO GROUP FORMUL IBZ C7 H7 I1 S1 RESIDUE IC 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT O3' 2 C3' HO3' CONECT C1' 4 C2' O4' N1 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 O5' C4' H5' H5'' CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HO2' CONECT N2 3 C2 H21 H22 CONECT C4 3 N3 O4 C5 CONECT N3 2 C4 C2 CONECT C2 3 N2 N3 N1 CONECT O4 1 C4 CONECT N1 3 C1' C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 H5 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HO2' 1 O2' CONECT H21 1 N2 CONECT H22 1 N2 CONECT H6 1 C6 CONECT H5 1 C5 END HET IC 35 HETNAM IC ISOCYTIDINE-5'-MONOPHOSPHATE FORMUL IC C9 H14 N3 O8 P1 RESIDUE IC1 40 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C9 C10 CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 3 C3 C1' H101 CONECT C1' 3 C10 C2' C6' CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5'1 CONECT C6' 3 C1' C5' O6' CONECT O2' 2 C2' C11 CONECT O4' 2 C4' C12 CONECT O6' 2 C6' C13 CONECT C11 4 O2' H111 H112 H113 CONECT C12 4 O4' H121 H122 H123 CONECT C13 4 O6' H131 H132 H133 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H101 1 C10 CONECT H3'1 1 C3' CONECT H5'1 1 C5' CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET IC1 40 HETSYN IC1 IC261 HETNAM IC1 3-[(2,4,6-TRIMETHOXY-PHENYL)-METHYLENE]-INDOLIN-2-ONE FORMUL IC1 C18 H17 N1 O4 RESIDUE IC3 28 CONECT N4 1 C11 CONECT C11 2 N4 C9 CONECT C9 3 C11 C10 C8 CONECT C10 3 C9 N5 N1 CONECT N5 3 C10 H51N H52N CONECT C8 3 C9 N2 H8 CONECT N2 2 C8 N1 CONECT N1 3 C10 N2 C1 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 N3 C3 CONECT N3 3 C2 O2 O1 CONECT O2 1 N3 CONECT O1 2 N3 H1 CONECT C3 3 C2 C4 H31C CONECT C4 3 C3 C7 C5 CONECT C7 4 C4 F3 F2 F1 CONECT F3 1 C7 CONECT F2 1 C7 CONECT F1 1 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H61C CONECT H8 1 C8 CONECT H51N 1 N5 CONECT H52N 1 N5 CONECT H61C 1 C6 CONECT H31C 1 C3 CONECT H5 1 C5 CONECT H1 1 O1 END HET IC3 28 HETNAM IC3 [2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl HETNAM 2 IC3 )phenyl](hydroxy)oxoammonium FORMUL IC3 C11 H7 F3 N5 O2 1+ RESIDUE IC8 49 CONECT CAT 4 CAP HAT1 HAT2 HAT3 CONECT CAP 3 CAT CAQ CAH CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAJ HAR CONECT CAJ 3 CAR CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAP CAI NAG CONECT NAG 3 CAH CAF CAO CONECT CAF 3 NAG OAB CAE CONECT OAB 1 CAF CONECT CAE 3 CAF CAD CAM CONECT CAD 3 CAE CAA CAC CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAC CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAE CAL NAN CONECT NAN 2 CAM CAO CONECT CAO 3 NAG NAN CAS CONECT CAS 4 CAO N9 HAS1 HAS2 CONECT N9 3 CAS C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61N H62N CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61N 1 N6 CONECT H62N 1 N6 END HET IC8 49 HETNAM IC8 2-[(6-AMINO-9H-PURIN-9-YL)METHYL]-5-METHYL-3-(2-METHYLP HETNAM 2 IC8 HENYL)QUINAZOLIN-4(3H)-ONE FORMUL IC8 C22 H19 N7 O1 RESIDUE IC9 29 CONECT O1 1 S CONECT S 4 O1 O2 C3 C2 CONECT O2 1 S CONECT C3 4 S C4 H1 H2 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H3 CONECT C8 3 C9 C7 H4 CONECT C7 3 C8 C7M C6 CONECT C7M 4 C7 H5 H6 H7 CONECT C6 3 C7 C5 H8 CONECT C5 3 C4 C6 H9 CONECT C2 4 S N H10 H11 CONECT N 3 C2 C1 H12 CONECT C1 4 N H14 H15 H16 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C9 CONECT H4 1 C8 CONECT H5 1 C7M CONECT H6 1 C7M CONECT H7 1 C7M CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H12 1 N CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C1 END HET IC9 29 HETNAM IC9 N-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine FORMUL IC9 C10 H15 N1 O2 S1 RESIDUE ICA 21 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 O7 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT C6 3 C3 O5 O6 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT O7 2 C2 CA CONECT CA 1 O7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET ICA 21 HETNAM ICA ISOCITRATE CALCIUM COMPLEX FORMUL ICA C6 H7 Ca1 O7 RESIDUE ICC 19 CONECT O 1 C6 CONECT C6 3 O N C5 CONECT N 3 C6 C1 HN CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 N C2 H1 H1A CONECT HN 1 N CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 END HET ICC 19 HETNAM ICC azepan-2-one FORMUL ICC C6 H11 N1 O1 RESIDUE ICD 36 CONECT CAA 3 CAB CAC CAD CONECT CAB 3 CAA SAE CAF CONECT CAC 3 CAA CAG OAH CONECT CAD 3 CAA CAI HAD CONECT SAE 4 CAB NAJ OAK OAL CONECT CAF 3 CAB CAM HAF CONECT CAG 3 CAC NAJ CAN CONECT OAH 2 CAC HAH CONECT CAI 3 CAD CAM HAI CONECT NAJ 3 SAE CAG CAO CONECT OAK 1 SAE CONECT OAL 1 SAE CONECT CAM 3 CAF CAI HAM CONECT CAN 3 CAG NAP OAQ CONECT CAO 4 NAJ HAO HAOA HAOB CONECT NAP 3 CAN CAR HNAP CONECT OAQ 1 CAN CONECT CAR 3 NAP NAS CAT CONECT NAS 2 CAR OAU CONECT CAT 3 CAR CAV HAT CONECT OAU 2 NAS CAV CONECT CAV 3 CAT OAU CAW CONECT CAW 4 CAV HAW HAWA HAWB CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 OAH CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAOB 1 CAO CONECT HNAP 1 NAP CONECT HAT 1 CAT CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAWB 1 CAW END HET ICD 36 HETSYN ICD Isoxicam HETNAM ICD 4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2- HETNAM 2 ICD benzothiazine-3-carboxamide 1,1-dioxide FORMUL ICD C14 H13 N3 O5 S1 RESIDUE ICE 17 CONECT FE1 3 S1A S2A S4A CONECT MO1 3 S1B S3B S4B CONECT FE2 3 CX S1A S2A CONECT FE3 4 CX S2A S4A S5A CONECT FE4 4 CX S1A S3A S4A CONECT FE5 4 CX S1B S3A S4B CONECT FE6 3 CX S1B S3B CONECT FE7 4 CX S3B S4B S5A CONECT S1A 3 FE1 FE2 FE4 CONECT S1B 3 MO1 FE5 FE6 CONECT S2A 3 FE1 FE2 FE3 CONECT S3A 2 FE4 FE5 CONECT S3B 3 MO1 FE6 FE7 CONECT S4A 3 FE1 FE3 FE4 CONECT S4B 3 MO1 FE5 FE7 CONECT S5A 2 FE3 FE7 END HET ICE 17 HETNAM ICE iron-sulfur-molybdenum cluster with interstitial carbon FORMUL ICE C1 Fe7 Mo1 S8 RESIDUE ICF 12 CONECT FAC 1 CAJ CONECT CAJ 4 FAC FAD FAE CAI CONECT FAD 1 CAJ CONECT FAE 1 CAJ CONECT CAI 4 CAJ CLAF OAG HAI CONECT CLAF 1 CAI CONECT OAG 2 CAI CAH CONECT CAH 4 OAG FAB FAA HAH CONECT FAB 1 CAH CONECT FAA 1 CAH CONECT HAI 1 CAI CONECT HAH 1 CAH END HET ICF 12 HETSYN ICF ISOFLURANE HETNAM ICF 1-CHLORO-2,2,2-TRIFLUOROETHYL DIFLUOROMETHYL ETHER FORMUL ICF C3 H2 Cl1 F5 O1 RESIDUE ICI 21 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 O7 H2 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT C6 3 C3 O5 O6 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT O7 2 C2 HO7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET ICI 21 HETNAM ICI ISOCITRIC ACID FORMUL ICI C6 H8 O7 RESIDUE ICJ 86 CONECT O1 2 C01 HO1 CONECT O2 2 C03 HO2 CONECT O3 2 C24 HO3 CONECT C01 4 O1 C02 C10 H01 CONECT C02 4 C01 C03 H02 H02A CONECT C03 4 O2 C02 C04 H03 CONECT C04 4 C03 C05 H04 H04A CONECT C05 3 C04 C06 C10 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 C14 CONECT C09 4 C08 C11 H09 H09A CONECT C10 3 C01 C05 C19 CONECT C11 4 C09 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C08 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 3 C10 H19 H19A CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 C28 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 O3 C23 C25 H24 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 C22 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 H31 H31A H31B CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET ICJ 86 HETSYN ICJ 22S-butyl-1a,24R-dihydroxyvitamin D3 HETNAM ICJ (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2S,4R)-2-buty HETNAM 2 ICJ l-4-hydroxy-1,5-dimethylhexyl]-7a-methyloctahydro-4H-in HETNAM 3 ICJ den-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3- HETNAM 4 ICJ diol FORMUL ICJ C31 H52 O3 RESIDUE ICL 47 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 CL C4 CONECT CL 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N1 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 O2 C9 CONECT O2 1 C8 CONECT C9 4 C8 C10 N2 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT N2 3 C9 C13 HN2 CONECT C13 3 N2 O3 O4 CONECT O3 1 C13 CONECT O4 2 C13 C14 CONECT C14 4 O4 C15 C16 C17 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C14 H171 H172 H173 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET ICL 47 HETNAM ICL [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL] HETNAM 2 ICL -CARBAMIC ACID TERT-BUTYL ESTER FORMUL ICL C17 H23 Cl1 N2 O4 RESIDUE ICN 19 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 C5 O6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT O6 2 C4 H6 CONECT C7 2 C4 N8 CONECT N8 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H6 1 O6 END HET ICN 19 HETNAM ICN (S)-2-HYDROXY-2,3-DIMETHYLBUTANENITRILE FORMUL ICN C6 H11 N1 O1 RESIDUE ICO 19 CONECT CAA 3 CAD CAB CAC CONECT CAD 3 CAA CAI HAD CONECT CAI 3 CAD CAJ HAI CONECT CAJ 3 CAI CAF HAJ CONECT CAF 3 CAJ CAB HAF CONECT CAB 3 CAA CAF NAE CONECT NAE 3 CAB CAG HAE CONECT CAG 3 NAE CAC HAG CONECT CAC 3 CAA CAG CAH CONECT CAH 3 CAC OAL OAK CONECT OAL 2 CAH HAL CONECT OAK 1 CAH CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAE 1 NAE CONECT HAG 1 CAG CONECT HAL 1 OAL END HET ICO 19 HETNAM ICO 1H-INDOLE-3-CARBOXYLIC ACID FORMUL ICO C9 H7 N1 O2 RESIDUE ICP 16 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A CM2 N3A CONECT CM2 4 C2A HM21 HM22 HM23 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 2 C4A HN4 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A1 CONECT C7A 3 C5A H7A1 H7A2 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN4 1 N4A CONECT H6A1 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A END HET ICP 16 HETSYN ICP 4-IMINO-5-METHIDYL-2-METHYLPYRIMIDINE HETNAM ICP 2-METHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE FORMUL ICP C6 H7 N3 RESIDUE ICR 36 CONECT O6' 2 P H6' CONECT P 4 O6' O7' O8' O5' CONECT O7' 1 P CONECT O8' 2 P H8' CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H3 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C5 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 4 N3 C7 C5 H4 CONECT C7 3 C4 O9 O8 CONECT O9 2 C7 HO9 CONECT O8 1 C7 CONECT C5 3 N1 C4 N6 CONECT N6 2 C5 HN6 CONECT H6' 1 O6' CONECT H8' 1 O8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO9 1 O9 CONECT HN6 1 N6 END HET ICR 36 HETNAM ICR (4R)-5-IMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-4,5 HETNAM 2 ICR -DIHYDRO-1H-IMIDAZOLE-4-CARBOXYLIC ACID FORMUL ICR C9 H14 N3 O9 P1 RESIDUE ICS 18 CONECT FE1 3 S1A S2A S4A CONECT MO1 3 S1B S3B S4B CONECT FE2 4 CX S1A S2A S2B CONECT FE3 4 CX S2A S4A S5A CONECT FE4 4 CX S1A S3A S4A CONECT FE5 4 CX S1B S3A S4B CONECT FE6 4 CX S1B S2B S3B CONECT FE7 4 CX S3B S4B S5A CONECT S1A 3 FE1 FE2 FE4 CONECT S1B 3 MO1 FE5 FE6 CONECT S2A 3 FE1 FE2 FE3 CONECT S2B 2 FE2 FE6 CONECT S3A 2 FE4 FE5 CONECT S3B 3 MO1 FE6 FE7 CONECT S4A 3 FE1 FE3 FE4 CONECT S4B 3 MO1 FE5 FE7 CONECT S5A 2 FE3 FE7 END HET ICS 18 HETNAM ICS iron-sulfur-molybdenum cluster with interstitial carbon FORMUL ICS C1 Fe7 Mo1 S9 RESIDUE ICT 21 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 O7 C3 H2 CONECT O7 2 C2 HO7 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET ICT 21 HETNAM ICT ISOCITRIC ACID FORMUL ICT C6 H8 O7 RESIDUE ICU 32 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 HN11 HN12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 O2 C11 H8 CONECT O2 2 C8 C9 CONECT C9 3 O2 O3 C10 CONECT O3 1 C9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C8 O4 O5 CONECT O4 1 C11 CONECT O5 2 C11 C12 CONECT C12 4 O5 H121 H122 H123 CONECT HXT 1 OXT CONECT H3 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET ICU 32 HETNAM ICU METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE FORMUL ICU C12 H13 N1 O6 RESIDUE ICX 55 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C7 C2 CONECT C7 4 C3 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C23 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C23 3 C11 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 HN25 CONECT C26 3 N25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 3 C30 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 HN33 CONECT C34 4 N33 C35 H34 H34A CONECT C35 3 C34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 C38 CONECT C38 4 O37 H38 H38A H38B CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 I1 CONECT I1 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HN33 1 N33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H2 1 C2 CONECT H1 1 C1 END HET ICX 55 HETNAM ICX methyl N-[(5Z)-6-({[4-(4-iodobenzyl)phenyl]carbonyl}ami HETNAM 2 ICX no)hex-5-enoyl]glycinate FORMUL ICX C23 H25 I1 N2 O4 RESIDUE ICY 27 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB HBA CONECT SG 2 CB C0 CONECT I 1 C2 CONECT C0 4 SG C1 H0 H0A CONECT C1 3 C0 C2 C6 CONECT C2 3 I C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H0 1 C0 CONECT H0A 1 C0 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HXT 1 OXT END HET ICY 27 HETNAM ICY S-(2-iodobenzyl)-L-cysteine FORMUL ICY C10 H12 I1 N1 O2 S1 RESIDUE ID2 28 CONECT C2 3 O2 N1 N3 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 I CONECT C6 3 C5 N1 H6 CONECT O2 1 C2 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C2 C6 C1' CONECT N3 3 C2 C4 HN3 CONECT O4 1 C4 CONECT I 1 C5 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H6 1 C6 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET ID2 28 HETNAM ID2 5-IODODEOXYURIDINE FORMUL ID2 C9 H11 I1 N2 O5 RESIDUE ID3 34 CONECT C1 4 C2 C6 C16 C17 CONECT O1 1 C9 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 O1 C8 C19 CONECT C16 4 C1 H16 H16A H16B CONECT C17 4 C1 H17 H17A H17B CONECT C18 4 C5 H18 H18A H18B CONECT C19 4 C9 H19 H19A H19B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H3A 1 C3 CONECT H4A 1 C4 END HET ID3 34 HETSYN ID3 beta-ionone HETNAM ID3 (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-on HETNAM 2 ID3 e FORMUL ID3 C13 H20 O1 RESIDUE ID4 42 CONECT CAL 4 CAJ CAX H1 H2 CONECT CAJ 4 CAL CAI H3 H4 CONECT CAI 4 CAJ CAK H5 H6 CONECT CAK 4 CAI CAM H7 H8 CONECT CAM 4 CAK CAX H9 H10 CONECT CAW 3 CAT CAU SAZ CONECT CAT 3 CAW CAR FAF CONECT CAH 3 CAQ NAY H11 CONECT NAO 2 CAQ NAP CONECT CAU 3 CAW CAS FAG CONECT FAD 1 CAR CONECT CAR 3 CAT FAD CAV CONECT FAF 1 CAT CONECT CAV 3 CAR CAS NAY CONECT OAB 1 SAZ CONECT OAC 1 SAZ CONECT NAA 3 SAZ H12 H13 CONECT CAS 3 CAU CAV FAE CONECT FAG 1 CAU CONECT CAQ 3 CAH NAO CAN CONECT FAE 1 CAS CONECT SAZ 4 CAW OAB OAC NAA CONECT NAY 3 CAH CAV NAP CONECT NAP 2 NAO NAY CONECT CAN 4 CAQ CAX H14 H15 CONECT CAX 4 CAL CAM CAN H16 CONECT H1 1 CAL CONECT H2 1 CAL CONECT H3 1 CAJ CONECT H4 1 CAJ CONECT H5 1 CAI CONECT H6 1 CAI CONECT H7 1 CAK CONECT H8 1 CAK CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAH CONECT H12 1 NAA CONECT H13 1 NAA CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CAX END HET ID4 42 HETNAM ID4 4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6- HETNAM 2 ID4 tetrafluorobenzenesulfonamide FORMUL ID4 C15 H16 F4 N4 O2 S1 RESIDUE ID5 38 CONECT C2 3 C4 C5 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C2 C7 O15 CONECT C5 3 C2 C6 F9 CONECT C6 3 C3 C5 H6 CONECT C7 3 C3 C4 C11 CONECT F8 1 C25 CONECT F9 1 C5 CONECT C11 3 C7 O16 N36 CONECT C13 3 C18 N21 S22 CONECT F14 1 C27 CONECT O15 2 C4 C20 CONECT O16 1 C11 CONECT C18 4 C13 N36 H181 H182 CONECT C20 4 O15 C32 H201 H202 CONECT N21 2 C13 C26 CONECT S22 2 C13 C24 CONECT F23 1 C29 CONECT C24 3 S22 C26 C27 CONECT C25 3 F8 C28 C29 CONECT C26 3 N21 C24 C29 CONECT C27 3 F14 C24 C28 CONECT C28 3 C25 C27 H28 CONECT C29 3 F23 C25 C26 CONECT C32 3 C20 O33 O34 CONECT O33 2 C32 H33 CONECT O34 1 C32 CONECT N36 3 C11 C18 H36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H28 1 C28 CONECT H33 1 O33 CONECT H36 1 N36 END HET ID5 38 HETSYN ID5 IDD552 HETNAM ID5 [5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)M HETNAM 2 ID5 ETHYL]AMINO}CARBONYL)PHENOXY]ACETIC ACID FORMUL ID5 C17 H10 F4 N2 O4 S1 RESIDUE ID6 44 CONECT CL 1 C14 CONECT C14 3 CL C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C10 CONECT C10 4 C11 N H101 H102 CONECT N 3 C10 C8 C17 CONECT C8 3 N C9 C7 CONECT C9 4 C8 H91C H92C H93C CONECT C17 3 N C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C C7 CONECT C 3 C19 O C1 CONECT O 1 C CONECT C7 3 C8 C19 C4 CONECT C4 3 C7 O1 C3 CONECT O1 2 C4 C5 CONECT C5 4 O1 C6 H51C H52C CONECT C6 4 C5 H61C H62C H63C CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C C2 H1 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H2 1 C2 END HET ID6 44 HETNAM ID6 2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]py HETNAM 2 ID6 rrol-4(2H)-one FORMUL ID6 C20 H20 Cl1 N1 O2 RESIDUE ID8 33 CONECT O16 1 C14 CONECT C14 3 O16 O15 C13 CONECT O15 2 C14 H15 CONECT C13 3 C14 C12 C8 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 N7 CONECT N7 3 C8 C6 H7 CONECT C6 3 N7 C1 C5 CONECT C1 3 C6 C17 C2 CONECT C17 4 C1 H171 H172 H173 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C18 CONECT C18 4 C2 H181 H182 H183 CONECT H15 1 O15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 N7 CONECT H5 1 C5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET ID8 33 HETSYN ID8 MEFENAMIC ACID HETNAM ID8 2-[(2,3-DIMETHYLPHENYL)AMINO]BENZOIC ACID FORMUL ID8 C15 H15 N1 O2 RESIDUE IDA 38 CONECT N2 3 C10 HN21 HN22 CONECT C10 3 N2 O1 C9 CONECT O1 1 C10 CONECT C9 4 C10 C1 HC91 HC92 CONECT C1 3 C9 N1 C2 CONECT N1 3 C1 C4 HN1 CONECT C4 3 N1 C3 C8 CONECT C3 3 C4 C2 C5 CONECT C2 3 C1 C3 HC2 CONECT C5 3 C3 C6 HC5 CONECT C6 3 C5 C12 C7 CONECT C12 4 C6 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C4 C7 C11 CONECT C11 4 C8 C15 H111 H112 CONECT C15 3 C11 O3 O2 CONECT O3 1 C15 CONECT O2 2 C15 HO2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HN1 1 N1 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HC7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO2 1 O2 END HET IDA 38 HETNAM IDA (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC HETNAM 2 IDA ACID FORMUL IDA C15 H18 N2 O3 RESIDUE IDB 48 CONECT I1 1 C2 CONECT I2 1 C4 CONECT I3 1 C6 CONECT O1 1 C7 CONECT O2 2 C9 H2 CONECT O3 1 C9 CONECT N1 3 C3 C7 H1 CONECT C1 3 C2 C6 C9 CONECT C2 3 I1 C1 C3 CONECT C3 3 N1 C2 C4 CONECT C4 3 I2 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 I3 C1 C5 CONECT C7 3 O1 N1 C8 CONECT C8 4 C7 C10 H8C1 H8C2 CONECT C9 3 O2 O3 C1 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C19 H111 H112 CONECT I4 1 C13 CONECT I5 1 C15 CONECT I6 1 C17 CONECT O4 1 C18 CONECT O5 2 C20 HA CONECT O6 1 C20 CONECT N2 3 C14 C18 HB CONECT C12 3 C13 C17 C20 CONECT C13 3 I4 C12 C14 CONECT C14 3 N2 C13 C15 CONECT C15 3 I5 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 I6 C12 C16 CONECT C18 3 O4 N2 C19 CONECT C19 4 C11 C18 H191 H192 CONECT C20 3 O5 O6 C12 CONECT H2 1 O2 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HA 1 O5 CONECT HB 1 N2 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 END HET IDB 48 HETSYN IDB 3,3'-[(1,6-DIOXOHEXANE-1,6-DIYL)DIIMINO]BIS(2,4,6-TRIIO HETSYN 2 IDB DOBENZOIC ACID) HETNAM IDB 3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL]PENTANO HETNAM 2 IDB YLAMINO]-2,4,6-TRIIODO-BENZOIC ACID FORMUL IDB C20 H14 I6 N2 O6 RESIDUE IDC 47 CONECT C1A 4 C2A O5A O4B HC1A CONECT C2A 4 C1A C3A O2A HC2A CONECT C3A 4 C2A C4A O3A HC3A CONECT C4A 4 C3A C5A O4A HC4A CONECT C5A 4 C4A C6A O5A HC5A CONECT C6A 4 C5A O6A HCA1 HCA2 CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A HO4A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 3 C2B N1B N2B CONECT C2B 4 C1B C3B O2B HC2B CONECT C3B 4 C2B C4B O3B HC3B CONECT C4B 4 C3B C5B O4B HC4B CONECT C5B 4 C4B C6B N1B HC5B CONECT C6B 4 C5B O6B HCB1 HCB2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C1A C4B CONECT N1B 3 C1B C5B C8B CONECT O6B 2 C6B HO6B CONECT N2B 2 C1B C7B CONECT C7B 3 N2B C8B HC7B CONECT C8B 3 N1B C7B HC8B CONECT HC1A 1 C1A CONECT HC2A 1 C2A CONECT HC3A 1 C3A CONECT HC4A 1 C4A CONECT HC5A 1 C5A CONECT HCA1 1 C6A CONECT HCA2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HO6A 1 O6A CONECT HC2B 1 C2B CONECT HC3B 1 C3B CONECT HC4B 1 C4B CONECT HC5B 1 C5B CONECT HCB1 1 C6B CONECT HCB2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT HC7B 1 C7B CONECT HC8B 1 C8B END HET IDC 47 HETSYN IDC IMIDAZOLE-DERIVED CELLOBIOSE HETNAM IDC 5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDI HETNAM 2 IDC N-6YL-7,8-DIOL-GLUCOPYRANOSIDE FORMUL IDC C14 H22 N2 O9 RESIDUE IDD 36 CONECT C1 3 C2 C6 C7B CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C1B 3 C2B N1B N2B CONECT C2B 4 C1B C3B O2B H2B1 CONECT C3B 4 C2B C4B O3B H3B1 CONECT C4B 4 C3B C5B O4B H4B1 CONECT C5B 4 C4B C6B N1B H5B1 CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO21 CONECT O3B 2 C3B HO31 CONECT O4B 2 C4B HO41 CONECT N1B 3 C1B C5B C8B CONECT O6B 2 C6B HO61 CONECT N2B 2 C1B C7B CONECT C7B 3 C1 N2B C8B CONECT C8B 3 N1B C7B H8B1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H2B1 1 C2B CONECT H3B1 1 C3B CONECT H4B1 1 C4B CONECT H5B1 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO21 1 O2B CONECT HO31 1 O3B CONECT HO41 1 O4B CONECT HO61 1 O6B CONECT H8B1 1 C8B END HET IDD 36 HETSYN IDD GLUCO-PHENYLIMIDAZOLE HETNAM IDD (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-PHENYL-5,6,7,8-TETRAH HETNAM 2 IDD YDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL FORMUL IDD C14 H16 N2 O4 RESIDUE IDE 41 CONECT O6B 2 C6B H6B CONECT C6B 4 O6B C5B H6B1 H6B2 CONECT C5B 4 C6B C4B N1B H5B CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B H3 CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B H2 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B H1 CONECT N1B 3 C5B C8B C1B CONECT C8B 3 N1B C7B H8B CONECT C7B 3 C8B N2B C7 CONECT N2B 2 C7B C1B CONECT C1B 3 C2B N1B N2B CONECT C7 4 C7B N1 H71 H72 CONECT N1 3 C7 C1 HN1 CONECT C1 3 N1 C6 C2 CONECT C6 3 C1 C5 H8 CONECT C5 3 C6 C4 H7 CONECT C4 3 C5 C3 H6 CONECT C3 3 C4 C2 H5 CONECT C2 3 C1 C3 H4 CONECT H6B 1 O6B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3 1 O4B CONECT H3B 1 C3B CONECT H2 1 O3B CONECT H2B 1 C2B CONECT H1 1 O2B CONECT H8B 1 C8B CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT H8 1 C6 CONECT H7 1 C5 CONECT H6 1 C4 CONECT H5 1 C3 CONECT H4 1 C2 END HET IDE 41 HETSYN IDE ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE HETNAM IDE (5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5-(H HETNAM 2 IDE YDROXYMETHYL)-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL FORMUL IDE C15 H19 N3 O4 RESIDUE IDF 22 CONECT O6B 1 C6 CONECT C6 3 O6B O6A C5 CONECT O6A 2 C6 H1 CONECT C5 4 C6 O5 F5 C4 CONECT O5 2 C5 C1 CONECT F5 1 C5 CONECT C4 4 C5 O4 C3 H2 CONECT O4 2 C4 H3 CONECT C3 4 C4 O3 C2 H4 CONECT O3 2 C3 H5 CONECT C2 4 C3 O2 C1 H6 CONECT O2 2 C2 H7 CONECT C1 4 O5 C2 F1 H8 CONECT F1 1 C1 CONECT H1 1 O6A CONECT H2 1 C4 CONECT H3 1 O4 CONECT H4 1 C3 CONECT H5 1 O3 CONECT H6 1 C2 CONECT H7 1 O2 CONECT H8 1 C1 END HET IDF 22 HETNAM IDF 5-fluoro-alpha-L-idopyranosyluronic acid fluoride FORMUL IDF C6 H8 F2 O6 RESIDUE IDG 26 CONECT C5 4 O5 C4 C6 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 N6 H61 H62 CONECT N6 3 C6 HN61 HN62 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET IDG 26 HETNAM IDG O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSE FORMUL IDG C6 H14 N2 O4 RESIDUE IDH 14 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 I5 H5 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT I5 1 C5 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET IDH 14 HETNAM IDH (5S)-5-IODODIHYDRO-2,4(1H,3H)-PYRIMIDINEDIONE FORMUL IDH C4 H5 I1 N2 O2 RESIDUE IDI 21 CONECT I 1 C6 CONECT C4 3 C5 C9 HC41 CONECT C5 3 C4 C6 HC51 CONECT C6 3 I C5 C7 CONECT C7 3 C6 C8 HC71 CONECT C8 3 C7 C9 C1 CONECT C9 3 C4 C8 C3 CONECT C1 4 C8 N1 HC11 HC12 CONECT C2 4 C3 N1 HC21 HC22 CONECT C3 4 C9 C2 HC31 HC32 CONECT N1 3 C1 C2 HN11 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC71 1 C7 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HN11 1 N1 END HET IDI 21 HETNAM IDI 7-IODO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE FORMUL IDI C9 H10 I1 N1 RESIDUE IDJ 23 CONECT O6B 2 C6 H1 CONECT C6 3 O6B O6A C5 CONECT O6A 1 C6 CONECT C5 4 C6 N5 C4 H2 CONECT N5 3 C5 C1 H3 CONECT C4 4 C5 O4 C3 H5 CONECT O4 2 C4 H6 CONECT C3 4 C4 O3 C2 H7 CONECT O3 2 C3 H8 CONECT C2 4 C3 O2 C1 H9 CONECT O2 2 C2 H10 CONECT C1 4 N5 C2 H11 H12 CONECT H1 1 O6B CONECT H2 1 C5 CONECT H3 1 N5 CONECT H5 1 C4 CONECT H6 1 O4 CONECT H7 1 C3 CONECT H8 1 O3 CONECT H9 1 C2 CONECT H10 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 END HET IDJ 23 HETSYN IDJ [2R,3R,4R,5S]-2-carboxy-3,4,5-trihydroxy-piperidine HETNAM IDJ (2R,3R,4R,5S)-3,4,5-trihydroxypiperidine-2-carboxylic a HETNAM 2 IDJ cid FORMUL IDJ C6 H11 N1 O5 RESIDUE IDL 21 CONECT C 3 N1 N2 C5 CONECT N1 2 C C8 CONECT C2 3 N2 C3 H2 CONECT N2 3 C C2 C7 CONECT O2 1 C18 CONECT C3 3 C2 C4 H3 CONECT O3 2 C18 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C7 3 N2 C8 C17 CONECT C8 3 N1 C7 H8 CONECT C17 4 C7 C18 H17 H17A CONECT C18 3 O2 O3 C17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO3 1 O3 END HET IDL 21 HETNAM IDL imidazo[1,2-a]pyridin-3-ylacetic acid FORMUL IDL C9 H8 N2 O2 RESIDUE IDM 18 CONECT N1 3 C2 C7A HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4A H31 H32 CONECT C4A 3 C3 C4 C7A CONECT C4 3 C4A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 N1 C4A C7 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET IDM 18 HETNAM IDM INDOLINE FORMUL IDM C8 H9 N1 RESIDUE IDN 50 CONECT C01 3 C02 N06 N19 CONECT C02 3 C01 C03 C25 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 N06 H05 CONECT N06 2 C01 C05 CONECT C07 3 C04 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 O10 N11 CONECT O10 1 C09 CONECT N11 3 C09 C12 C13 CONECT C12 4 N11 H121 H122 H123 CONECT C13 4 N11 C14 H131 H132 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 N16 H15 CONECT N16 3 C15 C17 C20 CONECT C17 3 N16 C18 C23 CONECT C18 3 C14 C17 C24 CONECT N19 3 C01 C27 H19 CONECT C20 4 N16 H201 H202 H203 CONECT C21 3 C22 C24 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C24 3 C18 C21 H24 CONECT C25 4 C02 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 N19 C26 O28 CONECT O28 1 C27 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET IDN 50 HETSYN IDN INDOLE NAPHTHYRIDINONE HETNAM IDN (E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO- HETNAM 2 IDN 5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE FORMUL IDN C22 H22 N4 O2 RESIDUE IDO 1 END HET IDO 1 HETNAM IDO IODO GROUP FORMUL IDO I1 RESIDUE IDP 41 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET IDP 41 HETNAM IDP INOSINE-5'-DIPHOSPHATE FORMUL IDP C10 H14 N4 O11 P2 RESIDUE IDR 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOB 1 O6B END HET IDR 23 HETNAM IDR L-IDURONIC ACID FORMUL IDR C6 H10 O7 RESIDUE IDS 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O61 O62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 S CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O61 1 C6 CONECT O62 2 C6 HO6 CONECT S 4 O2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O62 CONECT HOS3 1 O3S END HET IDS 27 HETSYN IDS O2-SULFO-GLUCURONIC ACID HETNAM IDS 2-O-sulfo-alpha-L-idopyranuronic acid FORMUL IDS C6 H10 O10 S1 RESIDUE IDT 21 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O6A O6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6A 1 C6 CONECT O6B 2 C6 HOB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOB 1 O6B END HET IDT 21 HETNAM IDT 4,5-DEHYDRO-L-IDURONIC ACID FORMUL IDT C6 H8 O7 RESIDUE IDU 27 CONECT O1 2 C4 HO1 CONECT C1 4 C2 O5 O4 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 O1 C3 C5 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O61 O62 CONECT O2 2 C2 S CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O61 1 C6 CONECT O62 2 C6 H8 CONECT S 4 O2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S H9 CONECT O4 2 C1 H10 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H8 1 O62 CONECT H9 1 O3S CONECT H10 1 O4 END HET IDU 27 HETNAM IDU 2-O-sulfo-beta-L-altropyranuronic acid FORMUL IDU C6 H10 O10 S1 RESIDUE IDX 27 CONECT C1 4 C2 O5 O9 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O10 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O61 O62 CONECT O2 2 C2 S CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT S 4 O2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 2 S HO2S CONECT O3S 1 S CONECT O9 2 C1 H9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT O10 2 C4 H10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT HO61 1 O61 CONECT HO2S 1 O2S CONECT H9 1 O9 CONECT H10 1 O10 END HET IDX 27 HETNAM IDX 2-O-sulfo-alpha-L-gulopyranuronic acid FORMUL IDX C6 H10 O10 S1 RESIDUE IDY 30 CONECT S 4 O2 OS1 OS2 OS3 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 S C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 O61 O62 CONECT C7 4 O1 H7 H7A H7B CONECT O61 1 C6 CONECT O62 2 C6 HO62 CONECT OS1 1 S CONECT OS2 1 S CONECT OS3 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HO62 1 O62 CONECT HOS3 1 OS3 END HET IDY 30 HETNAM IDY methyl 2-O-sulfo-alpha-L-idopyranosiduronic acid FORMUL IDY C7 H12 O10 S1 RESIDUE IDZ 28 CONECT C1 3 C2 C17 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C17 CONECT C6 3 C5 C7 NAI CONECT C7 3 C6 N8 NAL CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 NAL CONECT N16 3 C17 NAI H16 CONECT C17 3 C1 C5 N16 CONECT NAL 2 C7 C14 CONECT NAI 2 C6 N16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 N16 END HET IDZ 28 HETNAM IDZ 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE FORMUL IDZ C14 H10 N4 RESIDUE IE2 38 CONECT CAA 4 CAP HAA HAAA HAAB CONECT NAB 3 SAX HNAB HNAA CONECT OAC 1 SAX CONECT OAD 1 SAX CONECT CAE 3 CAJ CAP HAE CONECT CAF 3 CAH CAQ HAF CONECT CAG 3 CAI CAQ HAG CONECT CAH 3 CAF CAR HAH CONECT CAI 3 CAG CAR HAI CONECT CAJ 3 CAE CAT HAJ CONECT CAK 3 NAM CAS HAK CONECT CAL 4 SAO CAS HAL HALA CONECT NAM 2 CAK NAW CONECT NAN 2 CAP CAU CONECT SAO 2 CAL CAU CONECT CAP 3 CAA CAE NAN CONECT CAQ 3 CAF CAG NAW CONECT CAR 3 CAH CAI SAX CONECT CAS 3 CAK CAL CAV CONECT CAT 3 CAJ CAU CAV CONECT CAU 3 NAN SAO CAT CONECT CAV 3 CAS CAT NAW CONECT NAW 3 NAM CAQ CAV CONECT SAX 4 NAB OAC OAD CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET IE2 38 HETNAM IE2 4-(7-methylpyrazolo[3',4':4,5]thiopyrano[2,3-b]pyridin- HETNAM 2 IE2 1(4H)-yl)benzenesulfonamide FORMUL IE2 C16 H14 N4 O2 S2 RESIDUE IE4 35 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C09 H10 CONECT C19 3 C20 N18 H19 CONECT C15 3 C14 N16 H15 CONECT C22 3 C21 C14 C17 CONECT C14 3 C15 C22 C12 CONECT C12 3 C11 C14 S13 CONECT C17 3 C22 N18 N16 CONECT C09 3 C10 S13 S06 CONECT C04 4 C03 N05 H041 H042 CONECT C03 4 C04 N02 H031 H032 CONECT N18 3 C19 C17 H18 CONECT N16 2 C15 C17 CONECT N05 3 C04 S06 H05 CONECT N02 3 C03 H021 H022 CONECT O07 1 S06 CONECT O08 1 S06 CONECT S13 2 C12 C09 CONECT S06 4 C09 N05 O07 O08 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H18 1 N18 CONECT H15 1 C15 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H05 1 N05 CONECT H021 1 N02 CONECT H022 1 N02 END HET IE4 35 HETNAM IE4 N-(2-aminoethyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-yl}thiop HETNAM 2 IE4 hene-2-sulfonamide FORMUL IE4 C13 H14 N4 O2 S2 RESIDUE IE6 38 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 H13 CONECT C06 3 C07 C05 H06 CONECT C03 3 C04 C02 H03 CONECT C07 3 C06 N08 H07 CONECT C04 3 C03 C05 C09 CONECT C05 3 C06 C04 C11 CONECT C11 3 C12 C05 S15 CONECT C02 3 C03 C01 N10 CONECT C09 3 C04 N08 N10 CONECT C14 3 C13 S15 S16 CONECT C01 4 C02 H011 H012 H013 CONECT C20 4 C21 N19 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N08 2 C07 C09 CONECT N10 3 C02 C09 H10 CONECT N19 3 C20 S16 H19 CONECT N22 3 C21 H221 H222 CONECT O17 1 S16 CONECT O18 1 S16 CONECT S15 2 C11 C14 CONECT S16 4 C14 N19 O17 O18 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H03 1 C03 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H10 1 N10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H19 1 N19 CONECT H221 1 N22 CONECT H222 1 N22 END HET IE6 38 HETNAM IE6 N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4 HETNAM 2 IE6 -yl}thiophene-2-sulfonamide FORMUL IE6 C14 H16 N4 O2 S2 RESIDUE IE8 50 CONECT C 4 N C1 H HA CONECT N 3 C HN HNA CONECT O 2 C1 C2 CONECT C1 4 C O C18 H1 CONECT N1 2 C3 C4 CONECT O1 2 C7 C8 CONECT C2 3 O C3 C10 CONECT N2 3 C12 C13 HN2 CONECT C3 3 N1 C2 H3 CONECT N3 2 C13 C14 CONECT C4 3 N1 C5 C9 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 O1 C6 H7 CONECT C8 3 O1 C5 H8 CONECT C9 3 C4 C10 C11 CONECT C10 3 C2 C9 H10 CONECT C11 3 C9 C12 C17 CONECT C12 3 N2 C11 H12 CONECT C13 3 N2 N3 C17 CONECT C14 3 N3 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C13 C16 CONECT C18 3 C1 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET IE8 50 HETNAM IE8 5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-py HETNAM 2 IE8 rrolo[2,3-b]pyridin-3-yl}pyridine FORMUL IE8 C24 H20 N4 O2 RESIDUE IEF 52 CONECT P1 4 O1 O2 C1 F1 CONECT O1 1 P1 CONECT O2 2 P1 CM CONECT CM 4 O2 CM2 CM1 H2 CONECT CM2 4 CM H3 H4 H5 CONECT CM1 4 CM H6 H7 H8 CONECT C1 4 P1 C2 H9 H10 CONECT C2 4 C1 C3 H11 H12 CONECT C3 4 C2 C4 H13 H14 CONECT C4 4 C3 C5 H15 H16 CONECT C5 4 C4 C6 H17 H18 CONECT C6 4 C5 C7 H19 H20 CONECT C7 4 C6 C8 H21 H22 CONECT C8 4 C7 C9 H23 H24 CONECT C9 4 C8 C10 H25 H26 CONECT C10 4 C9 C11 H27 H28 CONECT C11 4 C10 C12 H29 H30 CONECT C12 3 C11 C13 H31 CONECT C13 3 C12 H32 H33 CONECT H2 1 CM CONECT H3 1 CM2 CONECT H4 1 CM2 CONECT H5 1 CM2 CONECT H6 1 CM1 CONECT H7 1 CM1 CONECT H8 1 CM1 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C3 CONECT H14 1 C3 CONECT H15 1 C4 CONECT H16 1 C4 CONECT H17 1 C5 CONECT H18 1 C5 CONECT H19 1 C6 CONECT H20 1 C6 CONECT H21 1 C7 CONECT H22 1 C7 CONECT H23 1 C8 CONECT H24 1 C8 CONECT H25 1 C9 CONECT H26 1 C9 CONECT H27 1 C10 CONECT H28 1 C10 CONECT H29 1 C11 CONECT H30 1 C11 CONECT H31 1 C12 CONECT H32 1 C13 CONECT H33 1 C13 CONECT F1 1 P1 END HET IEF 52 HETNAM IEF propan-2-yl (R)-tridec-12-en-1-ylphosphonofluoridate FORMUL IEF C16 H32 F1 O2 P1 RESIDUE IEJ 20 CONECT OAB 1 SAD CONECT SAD 4 OAB OAE NAC CAG CONECT OAE 1 SAD CONECT NAC 3 SAD HAC1 HAC2 CONECT CAG 3 SAD CAF CAH CONECT CAF 3 CAG C CAI CONECT CAH 3 CAG CAK HAH CONECT CAK 3 CAH CAJ HAK CONECT CAJ 3 CAK CAI HAJ CONECT C 4 CAF HC1 HC2 HC3 CONECT CAI 3 CAF CAJ HAI CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT HAK 1 CAK CONECT HAJ 1 CAJ END HET IEJ 20 HETNAM IEJ O-TOLUENESULFONAMIDE FORMUL IEJ C7 H9 N1 O2 S1 RESIDUE IEL 30 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HOXT CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CG' HB HBA CONECT CG' 4 CB CG HG' HG'A CONECT CG 4 CG' CD HG HGA CONECT CD 4 CG NE HD HDA CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 CH2 CONECT NH1 2 CZ HNH1 CONECT CH2 4 CZ HH2 HH2A HH2B CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HG' 1 CG' CONECT HG'A 1 CG' CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HH2 1 CH2 CONECT HH2A 1 CH2 CONECT HH2B 1 CH2 END HET IEL 30 HETNAM IEL N~6~-[(1Z)-ethanimidoyl]-L-lysine FORMUL IEL C8 H17 N3 O2 RESIDUE IEM 38 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O7 O6 H6 CONECT O7 2 C6 C7 CONECT C7 4 O7 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 3 C12 N5 O11 CONECT C12 4 C11 H121 H122 H123 CONECT N5 3 C5 C11 HN5 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O11 1 C11 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN5 1 N5 CONECT H1A 1 O1A CONECT HO4 1 O4 END HET IEM 38 HETSYN IEM ISOBUTYL ETHER MIMETIC HETNAM IEM 5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN- HETNAM 2 IEM 2-CARBOXYLIC ACID FORMUL IEM C12 H19 N1 O6 RESIDUE IEO 37 CONECT N01 3 C01 H011 H012 CONECT C01 3 N01 O01 C02 CONECT O01 1 C01 CONECT C02 3 C01 C03 C14 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 O1 C11 CONECT O1 2 C05 C06 CONECT C06 4 O1 C07 C10 H06 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N02 H081 H082 CONECT N02 3 C08 C09 H02 CONECT C09 4 N02 C10 H091 H092 CONECT C10 4 C06 C09 H101 H102 CONECT C11 3 C05 C12 C14 CONECT C12 3 C11 C13 C1 CONECT C13 3 C12 N03 H13 CONECT N03 3 C13 C14 HA CONECT C14 3 C02 C11 N03 CONECT C1 2 C12 N1 CONECT N1 1 C1 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H02 1 N02 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H13 1 C13 CONECT HA 1 N03 END HET IEO 37 HETNAM IEO 3-cyano-4-(piperidin-4-yloxy)-1H-indole-7-carboxamide FORMUL IEO C15 H16 N4 O2 RESIDUE IES 80 CONECT C01 4 C05 H011 H012 H013 CONECT C05 4 C01 C07 O11 H05 CONECT C07 4 C05 H071 H072 H073 CONECT O11 2 C05 C12 CONECT C12 3 O11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C16 H14 CONECT C16 4 N14 C18 C42 H16 CONECT C18 4 C16 C21 H181 H182 CONECT C21 4 C18 C23 N27 H21 CONECT C23 4 C21 H231 H232 H233 CONECT N27 3 C21 C28 C34 CONECT C28 3 N27 C29 O33 CONECT C29 4 C28 H291 H292 H293 CONECT O33 1 C28 CONECT C34 3 N27 C35 C42 CONECT C35 3 C34 C37 H35 CONECT C37 3 C35 C39 H37 CONECT C39 3 C37 C40 C43 CONECT C40 3 C39 C42 H40 CONECT C42 3 C16 C34 C40 CONECT C43 3 C39 C44 C79 CONECT C44 3 C43 C46 H44 CONECT C46 3 C44 C48 H46 CONECT C48 3 C46 N49 C77 CONECT N49 3 C48 C51 H49 CONECT C51 3 N49 O52 C53 CONECT O52 1 C51 CONECT C53 4 C51 C56 H531 H532 CONECT C56 4 C53 C59 H561 H562 CONECT C59 4 C56 C62 H591 H592 CONECT C62 4 C59 C65 H621 H622 CONECT C65 4 C62 C68 H651 H652 CONECT C68 4 C65 C71 H681 H682 CONECT C71 3 C68 O72 N73 CONECT O72 1 C71 CONECT N73 3 C71 O75 H73 CONECT O75 2 N73 H75 CONECT C77 3 C48 C79 H77 CONECT C79 3 C43 C77 H79 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H05 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H073 1 C07 CONECT H14 1 N14 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H44 1 C44 CONECT H79 1 C79 CONECT H46 1 C46 CONECT H49 1 N49 CONECT H77 1 C77 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H73 1 N73 CONECT H75 1 O75 END HET IES 80 HETNAM IES propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-[[8-(ox HETNAM 2 IES idanylamino)-8-oxidanylidene-octanoyl]amino]phenyl]-3,4 HETNAM 3 IES -dihydro-2H-quinolin-4-yl]carbamate FORMUL IES C30 H40 N4 O6 RESIDUE IET 35 CONECT C1 3 C7 C2 C6 CONECT C7 4 C1 C8 H71 H72 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL6 CONECT CL6 1 C6 CONECT C8 3 C7 N1 N3 CONECT N1 3 C8 C9 HN1 CONECT C9 3 N1 N5 S2 CONECT N5 3 C9 C11 HN5 CONECT S2 1 C9 CONECT N3 2 C8 HN3 CONECT C11 3 N5 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 2 C14 N6 CONECT N6 1 C17 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN5 1 N5 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET IET 35 HETNAM IET 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-E HETNAM 2 IET THYL]-THIOUREA FORMUL IET C16 H12 Cl2 N4 S1 RESIDUE IEY 41 CONECT CA1 3 CB1 C1 HA1 CONECT CB1 3 CA1 CG1 HB1 CONECT CG1 3 CB1 CD3 N21 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 2 C2 H2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HO1 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CD3 3 CG1 NE1 HD3 CONECT NE1 3 CD3 C22 HA CONECT N21 2 CG1 C22 CONECT C22 3 NE1 N21 H22 CONECT OXT 2 C HXT CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT H2 1 O2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO1 1 OH CONECT HD3 1 CD3 CONECT HA 1 NE1 CONECT H22 1 C22 CONECT HXT 1 OXT END HET IEY 41 HETNAM IEY 2-((1E)-2-(5-IMIDAZOLYL)ETHENYL)-4-(P-HYDROXYBENZYLIDEN HETNAM 2 IEY E)-5-IMIDAZOLINONE FORMUL IEY C17 H16 N4 O4 RESIDUE IF7 22 CONECT O 1 C2 CONECT C2 3 O C3 N CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O2 C5 H4 CONECT O2 2 C4 H2 CONECT C5 4 C4 C6 C1 H5 CONECT C6 4 C5 O1 H61C H62C CONECT O1 2 C6 H1 CONECT C1 4 C5 N H11C H12C CONECT N 3 C2 C1 H CONECT H3 1 C3 CONECT H 1 N CONECT HA 1 O3 CONECT H4 1 C4 CONECT H2 1 O2 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H1 1 O1 END HET IF7 22 HETNAM IF7 (3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)piperidin HETNAM 2 IF7 -2-one FORMUL IF7 C6 H11 N1 O4 RESIDUE IFA 39 CONECT FAF 1 CAT CONECT CAT 3 FAF CAJ CAY CONECT CAJ 3 CAT CAS HAJ CONECT CAS 3 CAJ FAE CAH CONECT FAE 1 CAS CONECT CAH 3 CAS CAI HAH CONECT CAI 3 CAH CAY HAI CONECT CAY 3 CAT CAI CAW CONECT CAW 3 CAY CAL CAK CONECT CAL 3 CAW CAX HAL CONECT CAK 3 CAW CAU HAK CONECT CAU 3 CAK IAG CAV CONECT IAG 1 CAU CONECT CAV 3 CAU OAD CAX CONECT OAD 2 CAV HOAD CONECT CAX 3 CAL CAV CAR CONECT CAR 3 CAX OAC NAO CONECT OAC 1 CAR CONECT NAO 3 CAR CAM HNAO CONECT CAM 4 NAO CAN HAM1 HAM2 CONECT CAN 4 CAM CAQ HAN1 HAN2 CONECT CAQ 3 CAN OAB OAP CONECT OAB 1 CAQ CONECT OAP 2 CAQ CAA CONECT CAA 4 OAP HAA1 HAA2 HAA3 CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HOAD 1 OAD CONECT HNAO 1 NAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET IFA 39 HETNAM IFA METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL HETNAM 2 IFA )CARBONYL]-BETA-ALANINATE FORMUL IFA C17 H14 F2 I1 N1 O4 RESIDUE IFB 36 CONECT OAP 1 CAQ CONECT CAQ 3 OAP OAB CAN CONECT OAB 2 CAQ HOAB CONECT CAN 4 CAQ CAM HAN1 HAN2 CONECT CAM 4 CAN NAO HAM1 HAM2 CONECT NAO 3 CAM CAR HNAO CONECT CAR 3 NAO OAC CAX CONECT OAC 1 CAR CONECT CAX 3 CAR CAL CAV CONECT CAL 3 CAX CAW HAL CONECT CAV 3 CAX OAD CAU CONECT OAD 2 CAV HOAD CONECT CAU 3 CAV IAG CAK CONECT IAG 1 CAU CONECT CAK 3 CAU CAW HAK CONECT CAW 3 CAL CAK CAY CONECT CAY 3 CAW CAT CAI CONECT CAT 3 CAY FAF CAJ CONECT FAF 1 CAT CONECT CAI 3 CAY CAH HAI CONECT CAH 3 CAI CAS HAH CONECT CAS 3 CAH FAE CAJ CONECT FAE 1 CAS CONECT CAJ 3 CAT CAS HAJ CONECT HOAB 1 OAB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HNAO 1 NAO CONECT HAL 1 CAL CONECT HOAD 1 OAD CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ END HET IFB 36 HETNAM IFB N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBON HETNAM 2 IFB YL]-BETA-ALANINE FORMUL IFB C16 H12 F2 I1 N1 O4 RESIDUE IFC 52 CONECT C1A 4 C1Y H1A H1AA H1AB CONECT C1Y 3 C1A C1Q N1S CONECT C1Q 3 C1Y N2G H1Q CONECT N1S 2 C1Y C1L CONECT C1L 3 N1S N2G H1L CONECT N2G 3 C1Q C1L C2C CONECT C2C 3 N2G C1M C1P CONECT C1M 3 C2C C2B H1M CONECT C1P 3 C2C C2D H1P CONECT C2D 3 C1P C2H C1O CONECT C2H 4 C2D F1F F1G F1E CONECT F1F 1 C2H CONECT F1G 1 C2H CONECT F1E 1 C2H CONECT C1O 3 C2D C2B H1O CONECT C2B 3 C1M C1O C1W CONECT C1W 3 C2B O1C N1T CONECT O1C 1 C1W CONECT N1T 3 C1W C2A HN1T CONECT C2A 3 N1T C1N C1K CONECT C1N 3 C2A C2E H1N CONECT C1K 3 C2A C1J H1K CONECT C1J 3 C1K C1Z H1J CONECT C1Z 3 C1J C1B C2E CONECT C1B 4 C1Z H1B H1BA H1BB CONECT C2E 3 C1N C1Z N1U CONECT N1U 3 C2E C1X HN1U CONECT C1X 3 N1U O1D C2F CONECT O1D 1 C1X CONECT C2F 3 C1X C1I O1V CONECT C1I 3 C2F C1H H1I CONECT C1H 3 C1I N1R H1H CONECT N1R 2 C1H O1V CONECT O1V 2 C2F N1R CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1Q 1 C1Q CONECT H1L 1 C1L CONECT H1M 1 C1M CONECT H1P 1 C1P CONECT H1O 1 C1O CONECT HN1T 1 N1T CONECT H1N 1 C1N CONECT H1K 1 C1K CONECT H1J 1 C1J CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT HN1U 1 N1U CONECT H1I 1 C1I CONECT H1H 1 C1H END HET IFC 52 HETSYN IFC N-(2-methyl-5-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluo HETSYN 2 IFC romethyl)benzamido)phenyl)isoxazole-5-carboxamide HETNAM IFC N-[2-methyl-5-({[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl HETNAM 2 IFC uoromethyl)phenyl]carbonyl}amino)phenyl]isoxazole-5-car HETNAM 3 IFC boxamide FORMUL IFC C23 H18 F3 N5 O3 RESIDUE IFG 30 CONECT N1 3 C2 C9 HN1 CONECT C2 4 N1 C3 N2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 C9 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 HC81 HC82 HC83 CONECT C9 4 N1 C5 HC91 HC92 CONECT N2 3 C2 C7 HN2 CONECT O7 1 C7 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT HN1 1 N1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET IFG 30 HETNAM IFG (2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL HETNAM 2 IFG -PIPERIDINE FORMUL IFG C8 H16 N2 O4 RESIDUE IFL 22 CONECT O4 2 C4 H4 CONECT C4 4 O4 C3 C5 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 3 C3 N O2 CONECT N 3 C2 C7 H CONECT C7 4 N C5 H7C1 H7C2 CONECT C5 4 C4 C7 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O2 1 C2 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H 1 N CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET IFL 22 HETSYN IFL ISOFAGOMINE LACTAM HETNAM IFL (3S,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-2-O HETNAM 2 IFL NE FORMUL IFL C6 H11 N1 O4 RESIDUE IFM 23 CONECT O4 2 C4 H4 CONECT C4 4 O4 C3 C5 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 N H2C1 H2C2 CONECT N 3 C2 C1 H CONECT C1 4 N C5 H1C1 H1C2 CONECT C5 4 C4 C1 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H 1 N CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET IFM 23 HETSYN IFM (3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL HETNAM IFM 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE FORMUL IFM C6 H13 N1 O3 RESIDUE IFP 16 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A CM2 N3A CONECT CM2 4 C2A F1 F2 F3 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 2 C4A HN4 CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A1 CONECT C7A 3 C5A H7A1 H7A2 CONECT F1 1 CM2 CONECT F2 1 CM2 CONECT F3 1 CM2 CONECT HN4 1 N4A CONECT H6A1 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A END HET IFP 16 HETSYN IFP 4-IMINO-5-METHIDYL-2-TRIFLUOROMETHYLPYRIMIDINE HETNAM IFP 2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMI HETNAM 2 IFP NE FORMUL IFP C6 H4 F3 N3 RESIDUE IFS 39 CONECT C1 3 P1 C2 C6 CONECT O1 1 P1 CONECT P1 4 C1 O1 O21 O22 CONECT S1 2 C7 HS1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 S1 C2 H7 H7A CONECT C101 4 C81 H101 H10A H10B CONECT C102 4 C82 H102 H10C H10D CONECT O21 2 P1 C82 CONECT O22 2 P1 C81 CONECT C81 4 C101 O22 C91 H81 CONECT C82 4 C102 O21 C92 H82 CONECT C91 4 C81 H91 H91A H91B CONECT C92 4 C82 H92 H92A H92B CONECT HS1 1 S1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H101 1 C101 CONECT H10A 1 C101 CONECT H10B 1 C101 CONECT H102 1 C102 CONECT H10C 1 C102 CONECT H10D 1 C102 CONECT H81 1 C81 CONECT H82 1 C82 CONECT H91 1 C91 CONECT H91A 1 C91 CONECT H91B 1 C91 CONECT H92 1 C92 CONECT H92A 1 C92 CONECT H92B 1 C92 END HET IFS 39 HETSYN IFS Diisopropyl 2-(sulfanylmethyl)phenylphosphonate HETNAM IFS bis(1-methylethyl) [2-(sulfanylmethyl)phenyl]phosphonat HETNAM 2 IFS e FORMUL IFS C13 H21 O3 P1 S1 RESIDUE IG 38 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT O3' 2 C3' HO3' CONECT C1' 4 C2' O4' N9 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 O5' C4' H5' H5'' CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HO2' CONECT N6 3 C6 H61 H62 CONECT O2 1 C2 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C1' C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 O2 N3 N1 CONECT N1 3 C6 C2 H1 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HO2' 1 O2' CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H1 1 N1 END HET IG 38 HETNAM IG ISOGUANOSINE-5'-MONOPHOSPHATE FORMUL IG C10 H14 N5 O8 P1 RESIDUE IG2 26 CONECT O4 1 P6 CONECT P6 4 O4 O6 O5 O3 CONECT O6 2 P6 H1 CONECT O5 2 P6 H2 CONECT O3 2 P6 C1 CONECT C1 4 O3 C2 H3 H4 CONECT C2 4 C1 O2 C3 H5 CONECT O2 2 C2 H6 CONECT C3 4 C2 O1 C4 H7 CONECT O1 2 C3 H8 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 C6 H9 CONECT C6 3 N1 N3 H10 CONECT N3 2 C6 C5 CONECT C5 3 C4 N3 H12 CONECT H1 1 O6 CONECT H2 1 O5 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 O2 CONECT H7 1 C3 CONECT H8 1 O1 CONECT H9 1 N1 CONECT H10 1 C6 CONECT H12 1 C5 END HET IG2 26 HETNAM IG2 (2S,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydr HETNAM 2 IG2 ogen phosphate FORMUL IG2 C6 H11 N2 O6 P1 RESIDUE IGA 16 CONECT N1 2 C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT HN3 1 N3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HN7 1 N7 END HET IGA 16 HETSYN IGA Isoguanine HETNAM IGA 6-amino-3,7-dihydro-2H-purin-2-one FORMUL IGA C5 H5 N5 O1 RESIDUE IGC 144 CONECT C1 4 C2 H11A H12A H13A CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 O1 C17 H16 CONECT O1 2 C16 HO1 CONECT C17 4 C16 C18 N1 H17 CONECT C18 4 C17 O2 H181 H182 CONECT O2 2 C18 C19 CONECT C19 4 O2 O3 C36 H19 CONECT O3 2 C19 C20 CONECT C20 4 O3 C21 C22 H20 CONECT C21 4 C20 O4 H211 H212 CONECT O4 2 C21 HO4 CONECT C22 4 C20 O5 C35 H22 CONECT O5 2 C22 C23 CONECT C23 4 O5 O6 C34 H23 CONECT O6 2 C23 C24 CONECT C24 4 O6 C25 C26 H24 CONECT C25 4 C24 O7 H251 H252 CONECT O7 2 C25 HO7 CONECT C26 4 C24 O8 C27 H26 CONECT O8 2 C26 HO8 CONECT C27 4 C26 O9 C34 H27 CONECT O9 2 C27 C28 CONECT C28 4 O9 O10 C33 H28 CONECT O10 2 C28 C29 CONECT C29 4 O10 C30 C31 H29 CONECT C30 4 C29 O11 H301 H302 CONECT O11 2 C30 H11 CONECT C31 4 C29 O12 C32 H31 CONECT O12 2 C31 H12 CONECT C32 4 C31 O13 C33 H32 CONECT O13 2 C32 H13 CONECT C33 4 C28 C32 O14 H33 CONECT O14 2 C33 H1 CONECT C34 4 C23 C27 O15 H34 CONECT O15 2 C34 H2 CONECT C35 4 C22 O16 C36 H35 CONECT O16 2 C35 H3 CONECT C36 4 C19 C35 O17 H36 CONECT O17 2 C36 H4 CONECT N1 3 C17 C37 HN1 CONECT C37 3 N1 O18 C38 CONECT O18 1 C37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO1 1 O1 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HO7 1 O7 CONECT H26 1 C26 CONECT HO8 1 O8 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H11 1 O11 CONECT H31 1 C31 CONECT H12 1 O12 CONECT H32 1 C32 CONECT H13 1 O13 CONECT H33 1 C33 CONECT H1 1 O14 CONECT H34 1 C34 CONECT H2 1 O15 CONECT H35 1 C35 CONECT H3 1 O16 CONECT H36 1 C36 CONECT H4 1 O17 CONECT HN1 1 N1 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET IGC 144 HETSYN IGC ISOGLOBOTRIHEXOSYLCERAMIDE HETNAM IGC N-[(1S,2R,3E)-1-({[ALPHA-D-GALACTOPYRANOSYL-(1->3)-BETA HETNAM 2 IGC -D-GALACTOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSYL]OXY}ME HETNAM 3 IGC THYL)-2-HYDROXYHEPTADEC-3-EN-1-YL]OCTANAMIDE FORMUL IGC C44 H81 N1 O18 RESIDUE IGL 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB CD2 HG22 HG23 CONECT CD1 3 CG1 CE1 CD2 CONECT CE1 3 CD1 CH1 HE1 CONECT CH1 3 CE1 CH2 HH1 CONECT CH2 3 CH1 CE2 HH2 CONECT CE2 3 CH2 CD2 HE2 CONECT CD2 3 CG2 CD1 CE2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HE1 1 CE1 CONECT HH1 1 CH1 CONECT HH2 1 CH2 CONECT HE2 1 CE2 END HET IGL 27 HETNAM IGL ALPHA-AMINO-2-INDANACETIC ACID FORMUL IGL C11 H13 N1 O2 RESIDUE IGM 63 CONECT O25 1 S21 CONECT S21 4 O25 O24 N23 C18 CONECT O24 1 S21 CONECT N23 3 S21 C27 C28 CONECT C27 4 N23 C29 H271 H272 CONECT C29 4 C27 O31 H291 H292 CONECT O31 2 C29 C30 CONECT C30 4 O31 C28 H301 H302 CONECT C28 4 N23 C30 H281 H282 CONECT C18 3 S21 C22 C16 CONECT C22 3 C18 CL2 C19 CONECT CL2 1 C22 CONECT C19 3 C22 C17 H19 CONECT C17 3 C19 CL1 C14 CONECT CL1 1 C17 CONECT C16 3 C18 C14 H16 CONECT C14 3 C17 C16 C13 CONECT C13 3 C14 O15 N10 CONECT O15 1 C13 CONECT N10 3 C13 C5 H10 CONECT C5 3 N10 C2 S7 CONECT C2 3 C5 C6 C1 CONECT C6 2 C2 N11 CONECT N11 1 C6 CONECT S7 2 C5 C3 CONECT C3 3 S7 C1 C8 CONECT C1 3 C2 C3 C4 CONECT C8 4 C3 N12 H81C H82C CONECT N12 3 C8 C9 C32 CONECT C9 4 N12 C4 H91C H92C CONECT C4 4 C1 C9 H41C H42C CONECT C32 4 N12 C33 H321 H322 CONECT C33 3 C32 C38 C34 CONECT C38 3 C33 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 O39 C35 CONECT O39 2 C36 H39 CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H10 1 N10 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H38 1 C38 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H39 1 O39 CONECT H35 1 C35 END HET IGM 63 HETNAM IGM 2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methy HETNAM 2 IGM l]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholi HETNAM 3 IGM n-4-ylsulfonyl-benzamide FORMUL IGM C26 H24 Cl2 N4 O5 S2 RESIDUE IGN 69 CONECT C1 3 O2 N3 C12 CONECT O2 1 C1 CONECT N3 3 C1 C4 H31 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 H71 CONECT C8 3 N7 N9 N10 CONECT N9 2 C8 H91 CONECT N10 3 C8 H101 H102 CONECT N11 3 C12 C16 C32 CONECT C12 4 C1 N11 C13 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N11 C15 H161 H162 CONECT O31 1 C32 CONECT C32 3 N11 O31 C33 CONECT C33 4 C32 C34 N21 H331 CONECT C34 4 C33 C52 H341 H342 CONECT C51 4 C52 C56 H511 H512 CONECT C52 4 C34 C51 C53 H521 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 C56 H551 H552 CONECT C56 4 C51 C55 H561 H562 CONECT N21 3 C33 C22 H211 CONECT C22 4 N21 C23 H221 H222 CONECT C23 3 C22 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H251 CONECT H31 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 N7 CONECT H91 1 N9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H211 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 O25 END HET IGN 69 HETSYN IGN INOGATRAN (ASTRA-ZENECA) HETNAM IGN {[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL HETNAM 2 IGN )AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXO HETNAM 3 IGN ETHYL]AMINO}ACETIC ACID FORMUL IGN C21 H38 N6 O4 RESIDUE IGP 33 CONECT C1 4 OP4 C2 H11 H12 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT OP4 2 C1 P CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 CG H3 CONECT O3 2 C3 HO3 CONECT CG 3 C3 CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HN1 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HE3 1 CE3 CONECT HD1 1 CD1 CONECT HN1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 END HET IGP 33 HETNAM IGP INDOLE-3-GLYCEROL PHOSPHATE FORMUL IGP C11 H14 N1 O6 P1 RESIDUE IGU 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 N7 C6 C4 CONECT N1 2 C6 C2 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN3 1 N3 END HET IGU 37 HETNAM IGU 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE FORMUL IGU C10 H14 N5 O7 P1 RESIDUE IH1 65 CONECT C27 3 C28 C26 BR CONECT C28 3 C27 C29 HC28 CONECT C29 3 C28 C24 HC29 CONECT C24 3 C29 C25 S CONECT C25 3 C24 C26 HC25 CONECT C26 3 C27 C25 HC26 CONECT BR 1 C27 CONECT S 4 C24 O1 O2 C23 CONECT O1 1 S CONECT O2 1 S CONECT C23 4 S C22 H231 H232 CONECT C22 4 C23 N20 H221 H222 CONECT C13 4 C14 N18 C12 HC13 CONECT C14 3 C13 C15 HC14 CONECT C15 3 C14 C16 HC15 CONECT C16 4 C15 N17 H161 H162 CONECT C19 3 N17 O19 N20 CONECT C21 3 N18 O21 N20 CONECT N17 3 C16 C19 N18 CONECT N18 3 C13 C21 N17 CONECT O21 1 C21 CONECT O19 1 C19 CONECT N20 3 C22 C19 C21 CONECT C12 3 C13 O12 N9 CONECT O12 1 C12 CONECT C1 4 C2 N9 HC11 HC12 CONECT C2 4 C1 C3 C7 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 C8 HC5 CONECT C6 4 C5 C7 HC61 HC62 CONECT N9 3 C12 C1 HN9 CONECT C7 4 C2 C6 HC71 HC72 CONECT C8 3 C5 N11 N10 CONECT N11 3 C8 H111 H112 CONECT N10 2 C8 HN10 CONECT HC28 1 C28 CONECT HC29 1 C29 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT HC15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN9 1 N9 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H111 1 N11 CONECT H112 1 N11 CONECT HN10 1 N10 END HET IH1 65 HETNAM IH1 2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8 HETNAM 2 IH1 -TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBO HETNAM 3 IH1 XYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE FORMUL IH1 C23 H29 Br1 N6 O5 S1 RESIDUE IH2 75 CONECT N9 3 C1 C12 HN9 CONECT C1 4 N9 C2 H11 H12 CONECT N10 3 C8 H101 H102 CONECT N11 2 C8 HN11 CONECT C8 3 N10 N11 C5 CONECT C2 4 C1 C7 C3 H2 CONECT C7 4 C2 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C8 C6 C4 H5 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C2 C4 H31 H32A CONECT C17 4 N18 C15 H171 H172 CONECT N18 3 C17 C20 N19 CONECT C20 3 N18 O20 N21 CONECT O20 1 C20 CONECT N21 3 C20 C22 C23 CONECT C22 3 N21 O22 N19 CONECT O22 1 C22 CONECT N19 3 N18 C22 C13 CONECT C13 4 N19 C14 C12 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C17 C14 C16 CONECT C12 3 N9 C13 O12 CONECT C16 4 C15 H161 H162 H163 CONECT O12 1 C12 CONECT C23 4 N21 C24 H231 H232 CONECT C24 4 C23 C25 C31 H24 CONECT C28 3 C29 C27 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C25 H30 CONECT C25 3 C24 C30 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C28 C26 H27 CONECT C34 3 C35 C33 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C31 H36 CONECT C31 3 C24 C36 C32 CONECT C32 3 C31 C33 H32 CONECT C33 3 C34 C32 H33 CONECT HN9 1 N9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H101 1 N10 CONECT H102 1 N10 CONECT HN11 1 N11 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H32 1 C32 CONECT H33 1 C33 END HET IH2 75 HETNAM IH2 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRA HETNAM 2 IH2 HYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5-CARBOXYLIC HETNAM 3 IH2 ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE FORMUL IH2 C30 H36 N6 O3 RESIDUE IH3 76 CONECT C1 3 NC C2 C5 CONECT NC 3 C1 C3 HNC CONECT C3 3 NC NA NB CONECT NA 2 C3 C2 CONECT C2 3 C1 NA HC2 CONECT NB 3 C3 HNB1 HNB2 CONECT N10 3 C8 C11 HN10 CONECT C7 4 C8 C6 HC71 HC72 CONECT C8 4 N10 C7 C9 HC8 CONECT C9 4 C8 C4 HC91 HC92 CONECT C4 4 C9 C5 HC41 HC42 CONECT C5 4 C1 C4 C6 HC5 CONECT C6 4 C7 C5 HC61 HC62 CONECT N20 3 C19 C21 C22 CONECT C19 3 N20 O19 N17 CONECT O19 1 C19 CONECT N17 3 C19 N18 C16 CONECT N18 3 N17 C21 C12 CONECT C21 3 N20 N18 O21 CONECT O21 1 C21 CONECT C16 4 N17 C14 H161 H162 CONECT C14 3 C16 C13 C15 CONECT C13 3 C14 C12 HC13 CONECT C12 4 N18 C13 C11 HC12 CONECT C15 4 C14 H151 H152 H153 CONECT C11 3 N10 C12 O11 CONECT O11 1 C11 CONECT C23 4 C22 C24 C30 HC23 CONECT C22 4 N20 C23 H221 H222 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C25 C27 HC26 CONECT C27 3 C26 C28 HC27 CONECT C28 3 C27 C29 HC28 CONECT C29 3 C24 C28 HC29 CONECT C30 3 C23 C31 C35 CONECT C31 3 C30 C32 HC31 CONECT C32 3 C31 C33 HC32 CONECT C33 3 C32 C34 HC33 CONECT C34 3 C33 C35 HC34 CONECT C35 3 C30 C34 HC35 CONECT HNC 1 NC CONECT HC2 1 C2 CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT HN10 1 N10 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HC13 1 C13 CONECT HC12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HC23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT HC27 1 C27 CONECT HC28 1 C28 CONECT HC29 1 C29 CONECT HC31 1 C31 CONECT HC32 1 C32 CONECT HC33 1 C33 CONECT HC34 1 C34 CONECT HC35 1 C35 END HET IH3 76 HETNAM IH3 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRA HETNAM 2 IH3 HYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC HETNAM 3 IH3 ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE FORMUL IH3 C31 H35 N7 O3 RESIDUE IH4 88 CONECT O27 1 C26 CONECT C26 3 O27 O28 C25 CONECT O28 2 C26 C29 CONECT C29 4 O28 H291 H292 H293 CONECT C25 4 C26 C24 H251 H252 CONECT C24 3 C25 C30 C23 CONECT C30 3 C24 C31 H30 CONECT C31 3 C30 C21 H31 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C31 C22 C20 CONECT C20 3 C21 C32 C19 CONECT C32 3 C20 C33 H32 CONECT C33 3 C32 C17 H33 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C33 C18 C16 CONECT C16 4 C17 N3 H161 H162 CONECT N3 3 C16 C2 C4 CONECT C2 3 N3 C34 O1 CONECT C34 3 C2 C35 C44 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C43 C38 CONECT C43 3 C37 C44 H43 CONECT C44 3 C34 C43 H44 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 H421 H422 H423 CONECT O1 1 C2 CONECT C4 4 N3 C5 C15 H4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 N7 H6C1 H6C2 CONECT N7 3 C6 C14 C8 CONECT C14 4 N7 C15 H141 H142 CONECT C15 4 C4 C14 H151 H152 CONECT C8 4 N7 C9 H8C1 H8C2 CONECT C9 3 C8 N10 N13 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 2 C9 C12 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 END HET IH4 88 HETNAM IH4 N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL) FORMUL IH4 C37 H44 N4 O3 RESIDUE IH5 39 CONECT O3 2 C15 HO3 CONECT C15 3 O3 O4 C13 CONECT O4 1 C15 CONECT C13 4 C15 C01 H131 H132 CONECT C01 3 C13 C11 C03 CONECT C11 3 C01 C09 H11 CONECT C09 3 C11 C07 CL6 CONECT C07 3 C09 O2 C05 CONECT O2 2 C07 C2 CONECT C2 3 O2 C12 C4 CONECT C12 3 C2 C10 H12 CONECT C10 3 C12 C8 H10 CONECT C8 3 C10 O1 C6 CONECT O1 2 C8 HO1 CONECT C6 3 C8 C4 C14 CONECT C4 3 C2 C6 H4 CONECT C14 4 C6 C16 C18 H14 CONECT C16 4 C14 H161 H162 H163 CONECT C18 4 C14 H181 H182 H183 CONECT C05 3 C07 C03 CL5 CONECT C03 3 C01 C05 H03 CONECT CL5 1 C05 CONECT CL6 1 C09 CONECT HO3 1 O3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H03 1 C03 END HET IH5 39 HETSYN IH5 3,5-DICHLORO-4-[(4-HYDROXY-3-ISOPROPYLPHENOXY)PHENYL]AC HETSYN 2 IH5 ETIC ACID HETNAM IH5 {3,5-DICHLORO-4-[4-HYDROXY-3-(PROPAN-2-YL)PHENOXY]PHENY HETNAM 2 IH5 L}ACETIC ACID FORMUL IH5 C17 H16 Cl2 O4 RESIDUE IH6 48 CONECT C1 4 C2 H11 H12 H13 CONECT C2 2 C1 C3 CONECT C3 2 C2 C4 CONECT C4 4 C3 O1 H41 H42 CONECT O1 2 C4 C5 CONECT C5 3 O1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 S1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT S1 4 C8 O2 O3 N1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N1 3 S1 C11 C14 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 S2 H121 H122 CONECT S2 2 C12 C13 CONECT C13 4 S2 C14 C16 C17 CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 C14 O4 N2 CONECT O4 1 C15 CONECT N2 3 C15 O5 HN2 CONECT O5 2 N2 HO5 CONECT C16 4 C13 H161 H162 H163 CONECT C17 4 C13 H171 H172 H173 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT HO5 1 O5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET IH6 48 HETNAM IH6 (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2, HETNAM 2 IH6 2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE FORMUL IH6 C17 H22 N2 O5 S2 RESIDUE IH9 28 CONECT OAD 1 SAO CONECT SAO 4 OAD OAA OAB CAJ CONECT OAA 2 SAO H11 CONECT OAB 1 SAO CONECT CAJ 4 SAO CAI H1 H12 CONECT CAI 4 CAJ NAL H2 H13 CONECT NAL 3 CAI CAK H3 CONECT CAK 4 NAL CAN H4 H5 CONECT CAN 3 CAK CAH CAG CONECT CAH 3 CAN CAM H6 CONECT CAG 3 CAN CAE H7 CONECT CAE 3 CAG CAF H8 CONECT CAF 3 CAE CAM H9 CONECT CAM 3 CAH CAF OAC CONECT OAC 2 CAM H10 CONECT H1 1 CAJ CONECT H2 1 CAI CONECT H3 1 NAL CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAH CONECT H7 1 CAG CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 OAC CONECT H11 1 OAA CONECT H12 1 CAJ CONECT H13 1 CAI END HET IH9 28 HETNAM IH9 2-[(3-hydroxybenzyl)amino]ethanesulfonic acid FORMUL IH9 C9 H13 N1 O4 S1 RESIDUE IHA 51 CONECT O27 2 C25 H1 CONECT C25 3 O27 O26 C24 CONECT O26 1 C25 CONECT C24 4 C25 O23 H2 H3 CONECT O23 2 C24 C22 CONECT C22 3 O23 C21 C28 CONECT C21 3 C22 C20 H4 CONECT C28 3 C22 C29 H5 CONECT C29 3 C28 C30 H6 CONECT C30 3 C29 C20 S31 CONECT C20 3 C21 C30 N19 CONECT N19 2 C20 C18 CONECT S31 2 C30 C18 CONECT C18 3 N19 S31 C17 CONECT C17 4 C18 N16 H7 H8 CONECT N16 3 C17 C15 H9 CONECT C15 3 N16 N14 N32 CONECT N14 2 C15 N13 CONECT N13 2 N14 C12 CONECT C12 3 N13 C11 H10 CONECT N32 2 C15 C11 CONECT C11 3 C12 N32 C10 CONECT C10 3 C11 C3 C7 CONECT C3 3 C10 O2 C4 CONECT O2 2 C3 C1 CONECT C1 4 O2 H11 H12 H13 CONECT C7 3 C10 O8 C6 CONECT O8 2 C7 C9 CONECT C9 4 O8 H14 H15 H16 CONECT C6 3 C7 C5 H17 CONECT C5 3 C6 C4 H18 CONECT C4 3 C3 C5 H19 CONECT H1 1 O27 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C21 CONECT H5 1 C28 CONECT H6 1 C29 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 N16 CONECT H10 1 C12 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C6 CONECT H18 1 C5 CONECT H19 1 C4 END HET IHA 51 HETNAM IHA {[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino HETNAM 2 IHA }methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid FORMUL IHA C21 H19 N5 O5 S1 RESIDUE IHB 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 I3 C4 CONECT I3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET IHB 16 HETNAM IHB 3-IODO-4-HYDROXYBENZOIC ACID FORMUL IHB C7 H5 I1 O3 RESIDUE IHC 43 CONECT CL1 1 C13 CONECT CL2 1 C17 CONECT C1 3 O1 C2 O2 CONECT N1 3 C8 C9 H1 CONECT O1 2 C1 H2 CONECT C2 4 C1 O3 H3 H4 CONECT N2 2 N3 C9 CONECT O2 1 C1 CONECT C3 3 O3 C4 C19 CONECT N3 2 N2 C10 CONECT O3 2 C2 C3 CONECT C4 3 C3 C5 H5 CONECT N4 2 C9 C11 CONECT C5 3 C4 C6 H6 CONECT N5 2 C7 C18 CONECT C6 3 C5 C18 S CONECT C7 3 N5 C8 S CONECT C8 4 N1 C7 H7 H8 CONECT C9 3 N1 N2 N4 CONECT C10 3 N3 C11 H9 CONECT C11 3 N4 C10 C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 CL1 C12 C14 CONECT C14 3 C13 C15 H10 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 H12 CONECT C17 3 CL2 C12 C16 CONECT C18 3 N5 C6 C19 CONECT C19 3 C3 C18 H13 CONECT S 2 C6 C7 CONECT H1 1 N1 CONECT H2 1 O1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C19 END HET IHC 43 HETNAM IHC {[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino} HETNAM 2 IHC methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid FORMUL IHC C19 H13 Cl2 N5 O3 S1 RESIDUE IHD 50 CONECT C17 4 C16 H171 H172 H173 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 I1 H21 H22 CONECT I1 1 C2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 END HET IHD 50 HETNAM IHD 1-IODOHEXADECANE FORMUL IHD C16 H33 I1 RESIDUE IHE 55 CONECT C01 4 C04 N06 H011 H012 CONECT C02 4 N03 C05 H021 H022 CONECT N03 3 C02 C04 C15 CONECT C04 4 C01 N03 H041 H042 CONECT C05 4 C02 N06 H051 H052 CONECT N06 3 C01 C05 C16 CONECT C15 4 N03 H151 H152 H153 CONECT C16 4 N06 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C19 C21 CONECT C19 3 N18 N20 H19 CONECT N20 2 C19 C26 CONECT C21 3 N18 N22 C26 CONECT N22 2 C21 C23 CONECT C23 3 N22 N24 C27 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 N28 CONECT C26 3 N20 C21 C25 CONECT N28 3 C25 C29 H28 CONECT C29 4 N28 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT N35 1 C27 CONECT C27 2 C23 N35 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET IHE 55 HETSYN IHE NVP-ABE854 HETNAM IHE 6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL HETNAM 2 IHE ]-9H-PURINE-2-CARBONITRILE FORMUL IHE C19 H28 N8 RESIDUE IHG 19 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 NE H21 CONECT C3 4 C2 H31 H32 H33 CONECT NE 3 C2 CZ HE1 CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ OH HH11 CONECT NH2 2 CZ HH21 CONECT OH 2 NH1 HH1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HE1 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH1 1 OH END HET IHG 19 HETNAM IHG N-ISOPROPYL-N'-HYDROXYGUANIDINE FORMUL IHG C4 H11 N3 O1 RESIDUE IHH 48 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C3 C5 N7 CONECT C8 3 N9 N7 N11 CONECT C10 3 C5 N21 N9 CONECT C12 3 C13 N11 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C28 4 C29 C27 H28 H28A CONECT C29 4 C28 C27 H29 H29A CONECT C27 4 C28 C29 C24 H27 CONECT C24 3 C27 C23 N25 CONECT C23 3 C24 C22 H23 CONECT N25 3 C24 N26 H181 CONECT N26 2 N25 C22 CONECT C22 3 C23 N26 N21 CONECT N21 3 C10 C22 H19 CONECT N9 2 C8 C10 CONECT N7 2 C6 C8 CONECT N11 3 C8 C12 HN11 CONECT C17 3 C12 C16 H17 CONECT C16 3 C15 C17 H16 CONECT C18 4 C15 C19 H18 H18A CONECT C19 2 C18 N20 CONECT N20 1 C19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H27 1 C27 CONECT H23 1 C23 CONECT HN11 1 N11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H181 1 N25 CONECT H19 1 N21 END HET IHH 48 HETNAM IHH [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin HETNAM 2 IHH -2-yl}amino)phenyl]acetonitrile FORMUL IHH C22 H19 N7 RESIDUE IHI 56 CONECT C01 3 N02 N05 H01 CONECT N02 2 C01 C03 CONECT C03 3 N02 C04 C07 CONECT C04 3 C03 N05 N08 CONECT N05 3 C01 C04 C12 CONECT C07 3 C03 N09 N11 CONECT N08 2 C04 C10 CONECT N09 2 C07 C10 CONECT C10 3 N08 N09 C26 CONECT N11 3 C07 C32 H11 CONECT C12 4 N05 C13 C16 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C12 C15 H161 H162 CONECT N27 1 C26 CONECT C32 3 N11 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 O38 CONECT O38 2 C37 C39 CONECT C39 4 O38 C40 H391 H392 CONECT C26 2 C10 N27 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 N51 H411 H412 CONECT N51 3 C41 C52 C55 CONECT C52 3 N51 N53 H52 CONECT N53 2 C52 C54 CONECT C54 3 N53 C55 H54 CONECT C55 3 N51 C54 H55 CONECT H01 1 C01 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H52 1 C52 CONECT H54 1 C54 CONECT H55 1 C55 END HET IHI 56 HETSYN IHI NVP-ABI491 HETNAM IHI 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMIN HETNAM 2 IHI O]-9H-PURINE-2-CARBONITRILE FORMUL IHI C23 H24 N8 O1 RESIDUE IHJ 66 CONECT N01 3 C02 C07 C16 CONECT C02 3 N01 N03 H02 CONECT N03 2 C02 C08 CONECT C05 3 N06 N10 C12 CONECT N06 2 C05 C07 CONECT C07 3 N01 N06 C08 CONECT C08 3 N03 C07 C09 CONECT C09 3 C08 N10 N11 CONECT N10 2 C05 C09 CONECT N11 3 C09 C30 H11 CONECT N13 1 C12 CONECT C16 4 N01 C17 C20 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C16 C19 H201 H202 CONECT C30 3 N11 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 O40 CONECT O40 2 C35 C41 CONECT C41 4 O40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 N51 H431 H432 CONECT N51 3 C43 C52 C56 CONECT C52 4 N51 C53 H521 H522 CONECT C53 4 C52 N54 H531 H532 CONECT N54 3 C53 C55 C61 CONECT C55 4 N54 C56 H551 H552 CONECT C56 4 N51 C55 H561 H562 CONECT C61 4 N54 H611 H612 H613 CONECT C12 2 C05 N13 CONECT H02 1 C02 CONECT H11 1 N11 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 END HET IHJ 66 HETSYN IHJ NVP-ABJ688 HETNAM IHJ 9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY HETNAM 2 IHJ ]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE FORMUL IHJ C25 H32 N8 O1 RESIDUE IHM 67 CONECT C01 3 C02 C06 O07 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 C16 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 O11 CONECT O07 2 C01 C08 CONECT C08 4 O07 F09 F10 H4 CONECT F09 1 C08 CONECT F10 1 C08 CONECT O11 2 C06 C12 CONECT C12 4 O11 C13 H5 H6 CONECT C13 4 C12 C14 C15 H7 CONECT C14 4 C13 C15 H8 H9 CONECT C15 4 C13 C14 H10 H11 CONECT C16 4 C04 N22 C32 H12 CONECT O17 1 N37 CONECT C18 3 C19 N22 H14 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 N21 C23 CONECT N21 2 C20 N22 CONECT N22 3 C16 C18 N21 CONECT C23 3 C20 C24 C28 CONECT C24 3 C23 C25 H16 CONECT C25 3 C24 C26 N29 CONECT C26 3 C25 C27 H17 CONECT C27 3 C26 C28 H18 CONECT C28 3 C23 C27 H19 CONECT N29 3 C25 C30 H20 CONECT C30 3 N29 O31 C33 CONECT O31 1 C30 CONECT C32 4 C16 C34 H21 H22 CONECT C33 4 C30 H23 H24 H25 CONECT C34 3 C32 C35 C39 CONECT C35 3 C34 C36 H26 CONECT C36 3 C35 N37 H27 CONECT N37 3 O17 C36 C38 CONECT C38 3 N37 C39 H28 CONECT C39 3 C34 C38 H29 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C24 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 N29 CONECT H21 1 C32 CONECT H22 1 C32 CONECT H23 1 C33 CONECT H24 1 C33 CONECT H25 1 C33 CONECT H26 1 C35 CONECT H27 1 C36 CONECT H28 1 C38 CONECT H29 1 C39 END HET IHM 67 HETNAM IHM N-(3-{1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluorometh HETNAM 2 IHM oxy)phenyl]-2-(1-oxidopyridin-4-yl)ethyl]-1H-pyrazol-3- HETNAM 3 IHM yl}phenyl)acetamide FORMUL IHM C29 H28 F2 N4 O4 RESIDUE IHP 54 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 O12 H2 CONECT C3 4 C2 C4 O13 H3 CONECT C4 4 C3 C5 O14 H4 CONECT C5 4 C4 C6 O15 H5 CONECT C6 4 C1 C5 O16 H6 CONECT O11 2 C1 P1 CONECT P1 4 O11 O21 O31 O41 CONECT O21 1 P1 CONECT O31 2 P1 H31 CONECT O41 2 P1 H41 CONECT O12 2 C2 P2 CONECT P2 4 O12 O22 O32 O42 CONECT O22 1 P2 CONECT O32 2 P2 H32 CONECT O42 2 P2 H42 CONECT O13 2 C3 P3 CONECT P3 4 O13 O23 O33 O43 CONECT O23 1 P3 CONECT O33 2 P3 H33 CONECT O43 2 P3 H43 CONECT O14 2 C4 P4 CONECT P4 4 O14 O24 O34 O44 CONECT O24 1 P4 CONECT O34 2 P4 H34 CONECT O44 2 P4 H44 CONECT O15 2 C5 P5 CONECT P5 4 O15 O25 O35 O45 CONECT O25 1 P5 CONECT O35 2 P5 H35 CONECT O45 2 P5 H45 CONECT O16 2 C6 P6 CONECT P6 4 O16 O26 O36 O46 CONECT O26 1 P6 CONECT O36 2 P6 H36 CONECT O46 2 P6 H46 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H31 1 O31 CONECT H41 1 O41 CONECT H32 1 O32 CONECT H42 1 O42 CONECT H33 1 O33 CONECT H43 1 O43 CONECT H34 1 O34 CONECT H44 1 O44 CONECT H35 1 O35 CONECT H45 1 O45 CONECT H36 1 O36 CONECT H46 1 O46 END HET IHP 54 HETSYN IHP MYO-INOSITOL HEXAKISPHOSPHATE HETNAM IHP INOSITOL HEXAKISPHOSPHATE FORMUL IHP C6 H18 O24 P6 RESIDUE IHS 48 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 S1 CONECT S1 4 O1 O2 O3 O4 CONECT C2 4 C1 C3 O12 H2 CONECT O2 2 S1 HO2 CONECT S2 4 O12 O22 O32 O42 CONECT C3 4 C2 C4 O13 H3 CONECT O3 1 S1 CONECT S3 4 O13 O23 O33 O43 CONECT C4 4 C3 C5 O14 H4 CONECT O4 1 S1 CONECT S4 4 O14 O24 O34 O44 CONECT C5 4 C4 C6 O15 H5 CONECT S5 4 O15 O25 O35 O45 CONECT C6 4 C1 C5 O16 H6 CONECT S6 4 O16 O26 O36 O46 CONECT O12 2 C2 S2 CONECT O13 2 C3 S3 CONECT O14 2 C4 S4 CONECT O15 2 C5 S5 CONECT O16 2 C6 S6 CONECT O22 1 S2 CONECT O23 1 S3 CONECT O24 1 S4 CONECT O25 1 S5 CONECT O26 1 S6 CONECT O32 2 S2 HO32 CONECT O33 2 S3 HO33 CONECT O34 1 S4 CONECT O35 2 S5 HO35 CONECT O36 1 S6 CONECT O42 1 S2 CONECT O43 1 S3 CONECT O44 2 S4 HO44 CONECT O45 1 S5 CONECT O46 2 S6 HO46 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO32 1 O32 CONECT HO33 1 O33 CONECT HO35 1 O35 CONECT HO44 1 O44 CONECT HO46 1 O46 END HET IHS 48 HETNAM IHS D-MYO-INOSITOL-HEXASULPHATE FORMUL IHS C6 H12 O24 S6 RESIDUE IHU 35 CONECT C51 4 O54 H511 H512 H513 CONECT O54 2 C51 C19 CONECT C19 3 O54 C20 C18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O55 C23 CONECT O55 2 C22 H55 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 N17 CONECT N17 3 C18 C15 H17 CONECT C15 3 N17 O16 N14 CONECT O16 1 C15 CONECT N14 3 C15 C12 H14 CONECT C12 3 N14 O13 C3 CONECT O13 1 C12 CONECT C3 3 C12 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 F10 C1 CONECT F10 1 C6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 CL11 CONECT CL11 1 C2 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H55 1 O55 CONECT H23 1 C23 CONECT H17 1 N17 CONECT H14 1 N14 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 END HET IHU 35 HETSYN IHU 1-(2-CHLORO-4-FLUORO-BENZOYL)-3-(5-HYDROXY-2-METHOXY-PH HETSYN 2 IHU ENYL)-UREA HETNAM IHU N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHE HETNAM 2 IHU NYL)UREA FORMUL IHU C15 H12 Cl1 F1 N2 O4 RESIDUE IHX 47 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 C7 CONECT C5 3 C3 C6 O13 CONECT C6 3 C4 C5 H6 CONECT C7 3 C4 C8 C11 CONECT C8 3 C7 C9 N20 CONECT C11 3 C7 C12 H11 CONECT C12 3 C11 C14 C10 CONECT C18 3 C19 N22 N20 CONECT C19 3 C18 N21 H19 CONECT N22 3 C18 C27 C26 CONECT C24 4 N23 C26 H24 H24A CONECT C27 4 N22 C25 H27 H27A CONECT F17 1 C14 CONECT C14 4 C12 F17 F15 F16 CONECT F15 1 C14 CONECT F16 1 C14 CONECT O13 2 C5 HO13 CONECT C10 3 C12 C9 H10 CONECT C9 3 C8 C10 N21 CONECT N21 2 C19 C9 CONECT N20 2 C8 C18 CONECT C25 4 C27 N23 H25 H25A CONECT N23 3 C24 C25 C28 CONECT C28 4 N23 H28 H28A H28B CONECT C26 4 N22 C24 H26 H26A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO13 1 O13 CONECT H10 1 C10 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H26 1 C26 CONECT H26A 1 C26 END HET IHX 47 HETNAM IHX 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinox HETNAM 2 IHX alin-5-yl]phenol FORMUL IHX C20 H19 F3 N4 O1 RESIDUE IHZ 47 CONECT FAE 1 CBD CONECT CBD 4 FAE FAF FAG CBB CONECT FAF 1 CBD CONECT FAG 1 CBD CONECT CBB 3 CBD CAP CAK CONECT CAP 3 CBB CAX HAP CONECT CAK 3 CBB CAH HAK CONECT CAH 3 CAK CAI HAH CONECT CAI 3 CAH CAX HAI CONECT CAX 3 CAP CAI NAS CONECT NAS 3 CAX CAV HNAS CONECT CAV 3 NAS OAD CAZ CONECT OAD 1 CAV CONECT CAZ 3 CAV CAQ CAL CONECT CAQ 3 CAZ CBC HAQ CONECT CAL 3 CAZ CAJ HAL CONECT CAJ 3 CAL CAW HAJ CONECT CAW 3 CAJ CAA CBC CONECT CAA 4 CAW HAA HAAA HAAB CONECT CBC 3 CAQ CAW NAT CONECT NAT 3 CBC CAY HNAT CONECT CAY 3 NAT CAO CAM CONECT CAO 3 CAY CBA HAO CONECT CAM 3 CAY NAR HAM CONECT NAR 2 CAM CAN CONECT CAN 3 NAR CBA HAN CONECT CBA 3 CAO CAN CAU CONECT CAU 3 CBA OAC NAB CONECT OAC 1 CAU CONECT NAB 3 CAU HNAB HNAA CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HNAS 1 NAS CONECT HAQ 1 CAQ CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAT 1 NAT CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HNAB 1 NAB CONECT HNAA 1 NAB END HET IHZ 47 HETNAM IHZ 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}ph HETNAM 2 IHZ enyl)amino]pyridine-3-carboxamide FORMUL IHZ C21 H17 F3 N4 O2 RESIDUE II2 41 CONECT O1 1 C7 CONECT C7 3 O1 C6 N2 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N1 C3 CONECT N1 3 C4 H11N H12N CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C20 CONECT N2 3 C7 C20 C8 CONECT C20 3 C1 N2 O2 CONECT O2 1 C20 CONECT C8 3 N2 C9 C19 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C18 S CONECT C18 3 C11 C19 H18 CONECT C19 3 C8 C18 H19 CONECT S 2 C11 C12 CONECT C12 3 S C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N3 C16 CONECT N3 3 C15 H31N H32N CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H5 1 C5 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H16 1 C16 END HET II2 41 HETNAM II2 5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOIND HETNAM 2 II2 OLE-1,3(2H)-DIONE FORMUL II2 C20 H15 N3 O2 S1 RESIDUE II4 30 CONECT C2 3 C3 N2 C30 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 C30 H6 CONECT C9 4 C10 H91C H92C H93C CONECT N7 3 C5 C8 C80 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT N2 3 C2 H21N H22N CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C80 H11 CONECT C30 3 C2 C6 H30 CONECT C13 3 C80 C14 H13 CONECT C80 3 N7 C11 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H3 1 C3 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H30 1 C30 CONECT H6 1 C6 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 END HET II4 30 HETNAM II4 1-(3-METHYLPHENYL)-1H-BENZIMIDAZOL-5-AMINE FORMUL II4 C14 H13 N3 RESIDUE IIA 60 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C37 CONECT C8 3 N7 C9 C10 CONECT C9 3 C4 C8 H9 CONECT C10 3 C8 N11 O56 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 C27 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT C27 4 N15 C28 C32 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C32 4 C27 H321 H322 H323 CONECT C37 4 N7 C38 H371 H372 CONECT C38 3 C37 N41 C44 CONECT N41 2 C38 O42 CONECT O42 2 N41 C43 CONECT C43 3 O42 C44 C45 CONECT C44 3 C38 C43 H44 CONECT C45 3 C43 S46 C49 CONECT S46 2 C45 C47 CONECT C47 3 S46 C48 CL50 CONECT C48 3 C47 C49 H48 CONECT C49 3 C45 C48 H49 CONECT CL50 1 C47 CONECT O56 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H44 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 END HET IIA 60 HETNAM IIA 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-IS HETNAM 2 IIA OPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE FORMUL IIA C25 H27 Cl1 N4 O2 S1 RESIDUE IIB 64 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C37 CONECT C8 3 N7 C9 C10 CONECT C9 3 C4 C8 C7 CONECT C10 3 C8 N11 O56 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 C27 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT C27 4 N15 C28 C32 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C32 4 C27 H321 H322 H323 CONECT C37 4 N7 C38 H371 H372 CONECT C38 3 C37 N41 C44 CONECT N41 2 C38 O42 CONECT O42 2 N41 C43 CONECT C43 3 O42 C44 C45 CONECT C44 3 C38 C43 H44 CONECT C45 3 C43 S46 C49 CONECT S46 2 C45 C47 CONECT C47 3 S46 C48 CL50 CONECT C48 3 C47 C49 H48 CONECT C49 3 C45 C48 H49 CONECT CL50 1 C47 CONECT O56 1 C10 CONECT C7 2 C9 N1 CONECT N1 1 C7 CONECT C11 4 C2 H111 H112 H113 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H44 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET IIB 64 HETSYN IIB 1-[5-(5-CHLORO-THIOPHEN-2-YL)-ISOXAZOL-3-YLMETHYL]-3-CY HETSYN 2 IIB ANO-7-METHYL-1H-INDOLE-2-CARBOXYLIC ACID (1-ISOPROPYL-P HETSYN 3 IIB IPERIDIN-4-YL)-AMIDE HETNAM IIB 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-3-CYANO HETNAM 2 IIB -N-(1-ISOPROPYLPIPERIDIN-4-YL)-7-METHYL-1H-INDOLE-2-CAR HETNAM 3 IIB BOXAMIDE FORMUL IIB C27 H28 Cl1 N5 O2 S1 RESIDUE IIC 35 CONECT C1 4 N2 N3 CA1 H1 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 H11 H12 CONECT CB1 4 CA1 OG1 HB11 HB12 CONECT OG1 2 CB1 HG1 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB21 HB2 CONECT CG2 3 CB2 ND1 CD2 CONECT ND1 3 CG2 CE1 HD1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CE1 CD2 CONECT CD2 3 CG2 NE2 HD2 CONECT OXT 2 C3 HXT CONECT H1 1 C1 CONECT HXT 1 OXT CONECT HA1 1 CA1 CONECT H11 1 N1 CONECT H12 1 N1 CONECT HB21 1 CB2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 ND1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 END HET IIC 35 HETNAM IIC 4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CHROMOPHORE FORMUL IIC C11 H15 N5 O4 RESIDUE IID 61 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C17 CONECT C8 3 N7 C9 C11 CONECT C9 3 C4 C8 H9 CONECT C11 3 C8 N12 O45 CONECT N12 3 C11 C13 H12 CONECT C13 4 N12 C14 C10 H13 CONECT C14 4 C13 C26 H141 H142 CONECT C17 4 N7 C18 H171 H172 CONECT C18 3 C17 C21 C25 CONECT C21 3 C18 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 O1 CONECT C25 3 C18 C24 H25 CONECT C26 4 C14 N1 H261 H262 CONECT O1 2 C24 C7 CONECT O45 1 C11 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT C10 4 C13 C12 H101 H102 CONECT C12 4 C10 N1 H121 H122 CONECT N1 3 C26 C12 C16 CONECT C16 4 N1 C19 C20 H16 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C16 H201 H202 H203 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET IID 61 HETSYN IID 1-(3-METHOXY-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID (1-ISO HETSYN 2 IID PROPYL-PIPERIDIN- 4-YL)-AMIDE HETNAM IID N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-IN HETNAM 2 IID DOLE-2-CARBOXAMIDE FORMUL IID C25 H31 N3 O2 RESIDUE IIE 61 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C37 CONECT C8 3 N7 C9 C10 CONECT C9 3 C4 C8 H9 CONECT C10 3 C8 N11 O56 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 C27 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT C27 4 N15 C28 C32 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C32 4 C27 H321 H322 H323 CONECT C37 4 N7 C38 H371 H372 CONECT C38 3 C37 N12 O14 CONECT C43 3 C40 C45 H43 CONECT C40 3 C43 C47 H40 CONECT C45 3 C43 C49 N12 CONECT C47 3 C40 C48 CL50 CONECT C48 3 C47 C49 H48 CONECT C49 3 C45 C48 H49 CONECT N12 3 C38 C45 HA CONECT O14 1 C38 CONECT CL50 1 C47 CONECT O56 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H43 1 C43 CONECT H40 1 C40 CONECT H48 1 C48 CONECT H49 1 C49 CONECT HA 1 N12 END HET IIE 61 HETNAM IIE 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYL HETNAM 2 IIE PIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE FORMUL IIE C25 H29 Cl1 N4 O2 RESIDUE IIG 57 CONECT N1 3 C13 C12 C11 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C8 4 C10 C2 C9 O1 CONECT C10 4 C8 H10 H10A H10B CONECT C13 4 N1 C15 C14 H13 CONECT C15 4 C13 C14 H15 H15A CONECT C17 4 C1 C16 H17 H17A CONECT C20 4 C21 C22 C1 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C20 C21 H22 H22A CONECT C1 4 C17 C20 C18 O3 CONECT C18 4 C1 C19 H18 H18A CONECT C19 4 C18 C12 H19 H19A CONECT O3 2 C1 HO3 CONECT C16 4 C17 C12 H16 H16A CONECT C12 4 N1 C19 C16 H12 CONECT C14 4 C13 C15 H14 H14A CONECT C11 3 N1 C5 O2 CONECT O2 1 C11 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C8 C3 CONECT C9 4 C8 F2 F3 F1 CONECT F2 1 C9 CONECT F3 1 C9 CONECT F1 1 C9 CONECT O1 2 C8 HO1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO3 1 O3 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H3 1 C3 CONECT HO1 1 O1 END HET IIG 57 HETNAM IIG N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl) HETNAM 2 IIG -4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzam HETNAM 3 IIG ide FORMUL IIG C22 H28 F3 N1 O3 RESIDUE IIL 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB CD1 HG12 HG13 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET IIL 22 HETSYN IIL ALLO-ISOLEUCINE HETNAM IIL ISO-ISOLEUCINE FORMUL IIL C6 H13 N1 O2 RESIDUE IIN 32 CONECT C1 3 O1 N2 C7A CONECT O1 1 C1 CONECT N2 3 C1 C3 CM2 CONECT C3 4 N2 C3A N3 C1' CONECT C3A 3 C3 C4 C7A CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 C1 C3A C7 CONECT CM2 4 N2 HM21 HM22 HM23 CONECT N3 3 C3 HN31 HN32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET IIN 32 HETNAM IIN 2-METHYL-3-AMINO-3-PHENYLISOINDOL-1-ONE FORMUL IIN C15 H14 N2 O1 RESIDUE IIP 88 CONECT C 3 C2 N2 N8 CONECT C1 3 C6 C10 H1 CONECT C2 3 C N H2 CONECT C3 4 N H31 H32 H33 CONECT C4 3 C5 N N2 CONECT C5 3 C4 O1 N1 CONECT C6 3 C1 C8 N1 CONECT C8 3 C6 N3 H8 CONECT C9 4 N3 H91 H92 H93 CONECT C10 3 C1 C11 N3 CONECT C11 3 C10 O2 N4 CONECT C12 3 C13 C14 N4 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT C15 4 N5 H151 H152 H153 CONECT C16 3 C13 C23 N5 CONECT C18 4 C19 N6 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N7 H201 H202 CONECT C21 4 N7 H211 H212 H213 CONECT C22 4 N7 H221 H222 H223 CONECT C23 3 C16 O3 N11 CONECT C24 3 C25 O4 N8 CONECT C25 3 C24 N9 N10 CONECT C26 3 C27 N10 H26 CONECT C27 3 C26 N9 H27 CONECT C28 4 N9 H281 H282 H283 CONECT C29 4 C30 N11 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O5 N6 CONECT O1 1 C5 CONECT O2 1 C11 CONECT O3 1 C23 CONECT O4 1 C24 CONECT O5 1 C31 CONECT N 3 C2 C3 C4 CONECT N1 3 C5 C6 HN1 CONECT N2 2 C C4 CONECT N3 3 C8 C9 C10 CONECT N4 3 C11 C12 HN4 CONECT N5 3 C14 C15 C16 CONECT N6 3 C18 C31 HN6 CONECT N7 4 C20 C21 C22 HN7 CONECT N8 3 C C24 HN8 CONECT N9 3 C25 C27 C28 CONECT N10 2 C25 C26 CONECT N11 3 C23 C29 H11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT H11 1 N11 END HET IIP 88 HETNAM IIP IMIDAZOLE-PYRROLE POLYAMIDE FORMUL IIP C30 H41 N12 O5 1+ RESIDUE IJ1 30 CONECT CAA 4 CAM H1 H2 H3 CONECT CAM 3 CAA CAH CAF CONECT CAH 3 CAM CAN H4 CONECT CAF 3 CAM CAE H5 CONECT CAE 3 CAF CAG H6 CONECT CAG 3 CAE CAN H7 CONECT CAN 3 CAH CAG CAK CONECT CAK 4 CAN NAL H8 H9 CONECT NAL 3 CAK CAI H10 CONECT CAI 4 NAL CAJ H12 H13 CONECT CAJ 4 CAI SAO H14 H15 CONECT SAO 4 CAJ OAD OAC OAB CONECT OAD 1 SAO CONECT OAC 2 SAO H11 CONECT OAB 1 SAO CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAF CONECT H6 1 CAE CONECT H7 1 CAG CONECT H8 1 CAK CONECT H9 1 CAK CONECT H10 1 NAL CONECT H12 1 CAI CONECT H13 1 CAI CONECT H14 1 CAJ CONECT H15 1 CAJ CONECT H11 1 OAC END HET IJ1 30 HETNAM IJ1 2-[(3-methylbenzyl)amino]ethanesulfonic acid FORMUL IJ1 C10 H15 N1 O3 S1 RESIDUE IJ2 24 CONECT CAF 3 CAD CAL H1 CONECT CAD 3 CAF CAE H2 CONECT CAE 3 CAD OAK H3 CONECT OAK 2 CAE CAL CONECT CAL 3 CAF OAK CAI CONECT CAI 4 CAL NAJ H4 H5 CONECT NAJ 3 CAI CAG H6 CONECT CAG 4 NAJ CAH H7 H9 CONECT CAH 4 CAG SAM H8 H10 CONECT SAM 4 CAH OAC OAB OAA CONECT OAC 1 SAM CONECT OAB 1 SAM CONECT OAA 2 SAM H11 CONECT H1 1 CAF CONECT H2 1 CAD CONECT H3 1 CAE CONECT H4 1 CAI CONECT H5 1 CAI CONECT H6 1 NAJ CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAG CONECT H10 1 CAH CONECT H11 1 OAA END HET IJ2 24 HETNAM IJ2 2-[(furan-2-ylmethyl)amino]ethanesulfonic acid FORMUL IJ2 C7 H11 N1 O4 S1 RESIDUE IJ4 30 CONECT OAD 2 SAP H12 CONECT SAP 4 OAD OAB OAC CAJ CONECT OAB 1 SAP CONECT OAC 1 SAP CONECT CAJ 4 SAP CAI H1 H13 CONECT CAI 4 CAJ NAL H2 H14 CONECT NAL 3 CAI CAK H3 CONECT CAK 4 NAL CAO H4 H5 CONECT CAO 3 CAK CAH CAG CONECT CAH 3 CAO CAM H6 CONECT CAM 3 CAH CAA CAN CONECT CAA 4 CAM H7 H8 H9 CONECT CAN 3 CAM FAE CAF CONECT FAE 1 CAN CONECT CAF 3 CAN CAG H10 CONECT CAG 3 CAO CAF H11 CONECT H1 1 CAJ CONECT H2 1 CAI CONECT H3 1 NAL CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAH CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAF CONECT H11 1 CAG CONECT H12 1 OAD CONECT H13 1 CAJ CONECT H14 1 CAI END HET IJ4 30 HETNAM IJ4 2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid FORMUL IJ4 C10 H14 F1 N1 O3 S1 RESIDUE IJ6 33 CONECT CAH 4 CAE CAM H1 H2 CONECT CAE 4 CAH CAD H3 H4 CONECT CAD 4 CAE CAF H5 H6 CONECT CAF 4 CAD CAI H7 H8 CONECT CAI 4 CAF CAM H9 H10 CONECT CAM 4 CAH CAI CAK H11 CONECT CAK 4 CAM NAL H12 H13 CONECT NAL 3 CAK CAG H14 CONECT CAG 4 NAL CAJ H16 H17 CONECT CAJ 4 CAG SAN H18 H19 CONECT SAN 4 CAJ OAC OAB OAA CONECT OAC 2 SAN H15 CONECT OAB 1 SAN CONECT OAA 1 SAN CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAE CONECT H4 1 CAE CONECT H5 1 CAD CONECT H6 1 CAD CONECT H7 1 CAF CONECT H8 1 CAF CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAM CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 NAL CONECT H16 1 CAG CONECT H17 1 CAG CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H15 1 OAC END HET IJ6 33 HETNAM IJ6 2-[(cyclohexylmethyl)amino]ethanesulfonic acid FORMUL IJ6 C9 H19 N1 O3 S1 RESIDUE IJZ 17 CONECT O10 1 C9 CONECT C9 3 O10 O11 C5 CONECT O11 2 C9 H5 CONECT C5 3 C9 C4 N6 CONECT C4 3 C5 N12 C3 CONECT N12 3 C4 H112 H212 CONECT C3 3 C4 O8 N2 CONECT O8 1 C3 CONECT N2 3 C3 C1 HN2 CONECT C1 3 N2 N6 O7 CONECT N6 3 C5 C1 HN6 CONECT O7 1 C1 CONECT H112 1 N12 CONECT H212 1 N12 CONECT HN2 1 N2 CONECT HN6 1 N6 CONECT H5 1 O11 END HET IJZ 17 HETSYN IJZ 5-aminoorotic acid HETNAM IJZ 5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbox HETNAM 2 IJZ ylic acid FORMUL IJZ C5 H5 N3 O4 RESIDUE IK1 29 CONECT NAA 3 CAM HAA1 HAA2 CONECT NAB 3 CAN HAB1 HAB2 CONECT OAC 1 CAM CONECT OAD 1 CAN CONECT CAG 3 CAI CAO HAG CONECT CAF 3 CAH CAO HAF CONECT CAI 3 CAG CAP HAI CONECT CAH 3 CAF CAP HAH CONECT CAJ 3 CAQ CAR HAJ CONECT NAK 3 CAM CAS HAK CONECT SAL 2 CAQ CAS CONECT CAM 3 NAA OAC NAK CONECT CAN 3 NAB OAD CAR CONECT CAO 3 CAG CAF HAO CONECT CAP 3 CAI CAH CAQ CONECT CAQ 3 CAJ SAL CAP CONECT CAR 3 CAJ CAN CAS CONECT CAS 3 NAK SAL CAR CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAO 1 CAO CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 NAK END HET IK1 29 HETNAM IK1 5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE FORMUL IK1 C12 H11 N3 O2 S1 RESIDUE IK2 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT N4A 3 C4A OX HNA CONECT OX 2 N4A C1' CONECT C1' 4 OX C2' H1'1 H1'2 CONECT C2' 3 C1' O1' O2' CONECT O1' 1 C2' CONECT O2' 2 C2' HO2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HNA 1 N4A CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HO2 1 O2' CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET IK2 36 HETNAM IK2 4'-DEOXY-4'-ACETYLYAMINO-PYRIDOXAL-5'-PHOSPHATE FORMUL IK2 C10 H15 N2 O8 P1 RESIDUE IK4 53 CONECT N31 1 C30 CONECT C30 2 N31 C27 CONECT C27 3 C30 C28 C26 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C24 H29 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C29 C25 C23 CONECT C23 4 C24 O22 H231 H232 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 O22 CONECT C21 3 C20 C15 H21 CONECT C18 3 C19 C16 H18 CONECT C16 3 C18 C15 C17 CONECT C15 3 C21 C16 C14 CONECT C14 3 C15 C13 H14 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C13 H12 CONECT C13 3 C14 C12 S11 CONECT S11 4 C13 O33 O32 N CONECT O33 1 S11 CONECT O32 1 S11 CONECT N 3 S11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT O22 2 C23 C20 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HE2 1 OE2 END HET IK4 53 HETNAM IK4 N-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-g HETNAM 2 IK4 lutamic acid FORMUL IK4 C23 H20 N2 O7 S1 RESIDUE IK8 58 CONECT F 1 C10 CONECT F1 1 C10 CONECT F2 1 C10 CONECT OT1 2 N C CONECT O1 1 C13 CONECT N 2 OT1 C2 CONECT N1 3 C2 HN11 HN12 CONECT N2 3 N3 C5 C9 CONECT N3 2 N2 C7 CONECT N4 3 C13 C14 HN4 CONECT C 3 OT1 C1 C3 CONECT C1 3 C C2 C6 CONECT C2 3 N N1 C1 CONECT C3 3 C C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 N3 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 N2 C8 C13 CONECT C10 4 F F1 F2 C7 CONECT C13 3 O1 N4 C9 CONECT C14 3 N4 C15 C19 CONECT C15 3 C14 C16 F3 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N5 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N5 3 C17 C21 C25 CONECT C21 3 N5 C22 H21 CONECT C22 3 C21 N6 H22 CONECT N6 2 C22 C25 CONECT C25 3 N5 N6 C11 CONECT F3 1 C15 CONECT C11 4 C25 N7 H111 H112 CONECT N7 3 C11 C20 C23 CONECT C20 4 N7 H201 H202 H203 CONECT C23 4 N7 H231 H232 H233 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN4 1 N4 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET IK8 58 HETSYN IK8 1-(3'-AMINOBENZISOXAZOL-5'-YL)-3-TRIFLUOROMETHYL-N-[2-F HETSYN 2 IK8 LUORO-4-[(2'-DIMETHYLAMINOMETHYL)IMIDAZOL-1-YL]PHENYL]- HETSYN 3 IK8 1H-PYRAZOLE-5-CARBOXYAMIDE; razaxaban; DPC906; BMS-5613 HETSYN 4 IK8 89 HETNAM IK8 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-N-(4-{2-[(DIMETHYLAMI HETNAM 2 IK8 NO)METHYL]-1H-IMIDAZOL-1-YL}-2-FLUOROPHENYL)-3-(TRIFLUO HETNAM 3 IK8 ROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE FORMUL IK8 C24 H20 F4 N8 O2 RESIDUE IK9 46 CONECT F1 1 C2 CONECT C2 3 F1 C4 C3 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C24 N6 CONECT C24 3 C5 C25 C23 CONECT C25 3 C24 N26 C3 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 O29 H281 H282 CONECT O29 2 C28 H29 CONECT C3 3 C2 C25 H3 CONECT C23 3 C24 N22 N18 CONECT N22 2 C23 C20 CONECT C20 3 N22 N21 N19 CONECT N21 2 C20 H21 CONECT N19 3 C20 N18 H19 CONECT N18 3 C23 N19 C7 CONECT C7 3 N18 N6 C8 CONECT N6 2 C5 C7 CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 C17 C10 CONECT C17 3 C9 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C11 O14 CONECT C11 3 C15 C10 O12 CONECT C10 3 C9 C11 H10 CONECT O14 2 C15 C13 CONECT C13 4 O14 O12 H131 H132 CONECT O12 2 C11 C13 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H26 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 O29 CONECT H21 1 N21 CONECT H19 1 N19 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H17 1 C17 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 END HET IK9 46 HETNAM IK9 2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imin HETNAM 2 IK9 o-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]ami HETNAM 3 IK9 no}ethanol FORMUL IK9 C19 H17 F1 N6 O3 RESIDUE IKM 34 CONECT C1 4 C3 N1 H1 H2 CONECT C2 3 C3 C5 H3 CONECT C3 3 C1 C2 H4 CONECT C4 4 C5 C8 N1 H5 CONECT C5 4 C2 C4 O1 H6 CONECT O1 2 C5 C7 CONECT N2 3 C6 C9 H7 CONECT C6 4 N2 C7 C11 H8 CONECT C7 4 O1 C6 C8 C10 CONECT C8 4 C4 C7 C9 H9 CONECT C9 3 N2 C8 O2 CONECT O2 1 C9 CONECT C10 4 C7 C12 H10 H11 CONECT C11 3 C6 O3 O6 CONECT O3 2 C11 H12 CONECT C12 3 C10 O4 O5 CONECT O4 2 C12 H13 CONECT O5 1 C12 CONECT O6 1 C11 CONECT N1 3 C1 C4 H14 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 N2 CONECT H8 1 C6 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 O3 CONECT H13 1 O4 CONECT H14 1 N1 END HET IKM 34 HETSYN IKM IKM-159 HETNAM IKM (4aS,5aR,6R,8aS,8bS)-5a-(carboxymethyl)-8-oxo-2,4a,5a,6 HETNAM 2 IKM ,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]py HETNAM 3 IKM ridine-6-carboxylic acid FORMUL IKM C12 H14 N2 O6 RESIDUE IKR 45 CONECT C1 3 C2 C6 I1 CONECT C2 3 C1 C3 C40 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O15 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT C11 4 C5 H11 H11A H11B CONECT O15 2 C4 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 3 C16 C20 C24 CONECT C20 3 C17 C21 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C17 C23 H24 CONECT C29 3 C20 C30 N37 CONECT C30 3 C29 O31 O36 CONECT O31 2 C30 C32 CONECT C32 4 O31 H32 H32A H32B CONECT O36 1 C30 CONECT N37 2 C29 O38 CONECT O38 2 N37 C39 CONECT C39 4 O38 H39 H39A H39B CONECT C40 4 C2 H40 H40A H40B CONECT I1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 END HET IKR 45 HETNAM IKR methyl (2E)-{2-[(4-iodo-2,5-dimethylphenoxy)methyl]phen HETNAM 2 IKR yl}(methoxyimino)ethanoate FORMUL IKR C19 H20 I1 N1 O4 RESIDUE IKT 37 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C1' H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O3 O4 CONECT O3 1 C9 CONECT O4 2 C9 HO4 CONECT C1' 4 C3 C2' N1' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT N1' 3 C1' HN11 HN12 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO4 1 O4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT HN11 1 N1' CONECT HN12 1 N1' END HET IKT 37 HETNAM IKT 3-(1-AMINOETHYL)NONANEDIOIC ACID FORMUL IKT C11 H21 N1 O4 RESIDUE IKX 32 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H2 CONECT C2 3 C1 N1 C3 CONECT N1 2 C2 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 O4 O3 CONECT O4 1 C7 CONECT O3 2 C7 HA CONECT N2 3 C4 C8 N3 CONECT C8 3 N2 C9 H8 CONECT C9 3 C8 C10 N4 CONECT C10 4 C9 C11 H101 H102 CONECT N4 3 C9 N3 H4 CONECT C11 4 C10 O5 H111 H112 CONECT N3 3 N2 N4 HB CONECT O5 2 C11 HC CONECT H2 1 O2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HA 1 O3 CONECT H8 1 C8 CONECT HB 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H4 1 N4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC 1 O5 END HET IKX 32 HETNAM IKX 4-(4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl)pyridine-2, HETNAM 2 IKX 6-dicarboxylic acid FORMUL IKX C11 H12 N4 O5 RESIDUE IKY 26 CONECT FAC 1 CAS CONECT CAS 4 FAC FAD FAE CAR CONECT FAD 1 CAS CONECT FAE 1 CAS CONECT CAR 3 CAS CAI CAP CONECT CAI 3 CAR CAG HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAP HAH CONECT CAP 3 CAR CAH CAQ CONECT CAQ 3 CAP NAK OAM CONECT NAK 2 CAQ CAO CONECT OAM 2 CAQ CAJ CONECT CAJ 3 OAM CAO HAJ CONECT CAO 3 NAK CAJ CAN CONECT CAN 3 CAO OAA NAL CONECT OAA 1 CAN CONECT NAL 3 CAN OAB HAL CONECT OAB 2 NAL HAB CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAL 1 NAL CONECT HAB 1 OAB END HET IKY 26 HETNAM IKY N-HYDROXY-2-[2-(TRIFLUOROMETHYL)PHENYL]-1,3-OXAZOLE-4-C HETNAM 2 IKY ARBOXAMIDE FORMUL IKY C11 H7 F3 N2 O3 RESIDUE IL0 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA O OXT H14 CONECT O 2 C H15 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT CONECT H14 1 C CONECT H15 1 O END HET IL0 24 HETNAM IL0 (2S,3S)-2-amino-3-methylpentane-1,1-diol FORMUL IL0 C6 H15 N1 O2 RESIDUE IL2 58 CONECT C1 4 C2 C3 C6 H1 CONECT O1 2 C5 HO1 CONECT C2 4 C1 C4 C7 H2 CONECT O2 2 C13 HO2 CONECT C3 4 C1 C5 C9 H3 CONECT O3 2 C19 HO3 CONECT C4 4 C2 C5 H4 H4A CONECT O4 1 C19 CONECT C5 4 O1 C3 C4 H5 CONECT C6 4 C1 C8 H6 H6A CONECT C7 4 C2 C8 H7 H7A CONECT C8 3 C6 C7 C10 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C13 H11 CONECT C12 4 C10 C14 H12 H12A CONECT C13 4 O2 C11 C15 H13 CONECT C14 4 C12 C16 H14 H14A CONECT C15 4 C13 C17 C18 H15 CONECT C16 4 C14 C19 H16 H16A CONECT C17 4 C15 C20 H17 H17A CONECT C18 4 C15 H18 H18A H18B CONECT C19 3 O3 O4 C16 CONECT C20 2 C17 C21 CONECT C21 2 C20 C22 CONECT C22 4 C21 H22 H22A H22B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET IL2 58 HETNAM IL2 (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydro HETNAM 2 IL2 xy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-y HETNAM 3 IL2 lidene]pentanoic acid FORMUL IL2 C22 H32 O4 RESIDUE IL3 31 CONECT C11 4 C10 H1 H2 H3 CONECT C10 2 C11 C9 CONECT C9 2 C10 C8 CONECT C8 4 C9 O3 H4 H5 CONECT O3 2 C8 C5 CONECT C5 3 O3 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C4 3 C5 C3 H8 CONECT C3 3 C4 C2 H9 CONECT C2 3 C7 C3 C1 CONECT C1 4 C2 N2 H10 H11 CONECT N2 3 C1 S1 H12 CONECT S1 4 N2 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 H13 H14 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C4 CONECT H9 1 C3 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 N2 CONECT H13 1 N1 CONECT H14 1 N1 END HET IL3 31 HETNAM IL3 1-but-2-ynoxy-4-[(sulfamoylamino)methyl]benzene FORMUL IL3 C11 H14 N2 O3 S1 RESIDUE IL5 22 CONECT C2 3 C3 C1 H1 CONECT C3 3 C2 S2 C4 CONECT S2 4 C3 O3 O4 N2 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N2 3 S2 C7 H2 CONECT C7 3 N2 O5 C4 CONECT O5 1 C7 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 H4 CONECT C1 3 C2 C6 S1 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 H5 H6 CONECT H1 1 C2 CONECT H2 1 N2 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N1 CONECT H6 1 N1 END HET IL5 22 HETNAM IL5 3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-d HETNAM 2 IL5 ioxide FORMUL IL5 C7 H6 N2 O5 S2 RESIDUE ILA 57 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB CD HG11 HG12 CONECT CD 4 CG1 HD1 HD2 HD3 CONECT C 3 CA O N3A CONECT O 1 C CONECT SA 4 O1A O2A N3A N5' CONECT O1A 1 SA CONECT O2A 1 SA CONECT N3A 3 C SA HNA CONECT N5' 3 SA C5' HN5 CONECT C5' 4 N5' C4' H51 H52 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C4' C2' O3' H3 CONECT O3' 2 C3' HO3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HNA 1 N3A CONECT HN5 1 N5' CONECT H51 1 C5' CONECT H52 1 C5' CONECT H4 1 C4' CONECT H1 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3 1 C3' CONECT HO3 1 O3' END HET ILA 57 HETNAM ILA N-[ISOLEUCINYL]-N'-[ADENOSYL]-DIAMINOSUFONE FORMUL ILA C16 H26 N8 O6 S1 RESIDUE ILB 44 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O26 CONECT C7 3 C1 C5 H7 CONECT C8 3 C9 C6 H8 CONECT C9 3 C8 C11 F10 CONECT C11 3 C9 C13 N12 CONECT C13 3 C11 C15 F14 CONECT C15 3 C13 C6 H15 CONECT C16 3 N12 C17 O18 CONECT C19 3 C20 C17 C23 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C17 H221 H222 CONECT C27 4 O26 F28 F29 F30 CONECT C4 3 C3 C5 H4 CONECT C5 3 C7 C4 C6 CONECT C6 3 C8 C15 C5 CONECT F10 1 C9 CONECT N12 3 C11 C16 HN12 CONECT F14 1 C13 CONECT C17 3 C16 C19 C22 CONECT O18 1 C16 CONECT C23 3 C19 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT O26 2 C3 C27 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H4 1 C4 CONECT HN12 1 N12 CONECT HO24 1 O24 END HET ILB 44 HETNAM ILB 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AM HETNAM 2 ILB INO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID FORMUL ILB C20 H14 F5 N1 O4 RESIDUE ILC 40 CONECT C1 3 C2 C12 H1 CONECT C2 3 C1 C8 O3 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C13 C20 CONECT C11 3 C9 C12 H11 CONECT C12 3 C1 C11 H12 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C16 H14 CONECT C16 3 C14 N17 C18 CONECT C20 3 C10 C18 H20 CONECT C21 3 C22 N17 O23 CONECT C22 3 C21 C24 C27 CONECT C24 3 C22 C25 H24 CONECT C27 3 C22 S26 C28 CONECT O3 2 C2 C4 CONECT C4 4 O3 H41 H42 H43 CONECT N17 3 C16 C21 HN17 CONECT C18 3 C16 C20 F19 CONECT F19 1 C18 CONECT O23 1 C21 CONECT C25 3 C24 S26 H25 CONECT S26 2 C27 C25 CONECT C28 3 C27 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 HO30 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HN17 1 N17 CONECT H25 1 C25 CONECT HO30 1 O30 END HET ILC 40 HETNAM ILC 3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}TH HETNAM 2 ILC IOPHENE-2-CARBOXYLIC ACID FORMUL ILC C19 H14 F1 N1 O4 S1 RESIDUE ILD 79 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 H7 H7A H7B CONECT C8 4 C7 C9 N12 H8 CONECT C9 4 C1 C8 O10 H9 CONECT O10 2 C9 C11 CONECT C11 3 O10 N12 O25 CONECT N12 3 C8 C11 C13 CONECT C13 3 N12 C14 O26 CONECT C14 4 C13 C15 C27 H14 CONECT C15 4 C14 C16 O29 H15 CONECT C16 4 C15 C17 C30 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 O29 C31 CONECT C19 4 C18 C20 O33 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 O33 C34 CONECT C23 4 C22 C24 O36 H23 CONECT C24 4 C23 H24 H24A H24B CONECT O25 1 C11 CONECT O26 1 C13 CONECT C27 4 C14 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT O29 2 C15 C18 CONECT C30 4 C16 H30 H30A H30B CONECT C31 4 C18 C32 H31 H31A CONECT C32 4 C31 H32 H32A H32B CONECT O33 2 C19 C22 CONECT C34 4 C22 C35 H34 H34A CONECT C35 4 C34 H35 H35A H35B CONECT O36 2 C23 HO36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT HO36 1 O36 END HET ILD 79 HETNAM ILD (4R,5S)-3-[(2R)-2-{(2S,2'R,4S,5S,5'R)-2,5'-diethyl-5'-[ HETNAM 2 ILD (1S)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-y HETNAM 3 ILD l}butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one FORMUL ILD C29 H43 N1 O6 RESIDUE ILE 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET ILE 22 HETNAM ILE ISOLEUCINE FORMUL ILE C6 H13 N1 O2 RESIDUE ILF 40 CONECT C1 3 C2 C12 H1 CONECT C2 3 C1 C8 O3 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C13 C20 CONECT C11 3 C9 C12 H11 CONECT C12 3 C1 C11 H12 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C16 F15 CONECT C16 3 C14 N17 C18 CONECT C20 3 C10 C18 H20 CONECT C21 3 C22 N17 O23 CONECT C22 3 C21 C24 C27 CONECT C24 3 C22 C25 H24 CONECT C27 3 C22 S26 C28 CONECT O3 2 C2 C4 CONECT C4 4 O3 F5 F6 F7 CONECT F5 1 C4 CONECT F6 1 C4 CONECT F7 1 C4 CONECT F15 1 C14 CONECT N17 3 C16 C21 HN17 CONECT C18 3 C16 C20 F19 CONECT F19 1 C18 CONECT O23 1 C21 CONECT C25 3 C24 S26 H25 CONECT S26 2 C27 C25 CONECT C28 3 C27 O29 O30 CONECT O29 2 C28 HO29 CONECT O30 1 C28 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H24 1 C24 CONECT HN17 1 N17 CONECT H25 1 C25 CONECT HO29 1 O29 END HET ILF 40 HETNAM ILF 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AM HETNAM 2 ILF INO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID FORMUL ILF C19 H10 F5 N1 O4 S1 RESIDUE ILG 19 CONECT N 4 CA H H2 H3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 HD CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H3 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 CD CONECT HXT 1 OXT END HET ILG 19 HETNAM ILG GLUTAMYL GROUP FORMUL ILG C5 H10 N1 O3 1+ RESIDUE ILH 42 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C2 C5 H61 H62 CONECT C7 3 C3 O3 N1 CONECT O3 1 C7 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 F1 C10 CONECT F1 1 C9 CONECT C10 3 C9 F2 C11 CONECT F2 1 C10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 F3 C13 CONECT F3 1 C12 CONECT C13 3 C8 C12 F4 CONECT F4 1 C13 CONECT C14 3 C11 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O4 C18 CONECT O4 2 C16 C17 CONECT C17 4 O4 F5 F6 F7 CONECT F5 1 C17 CONECT F6 1 C17 CONECT F7 1 C17 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C14 C19 H20 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN1 1 N1 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET ILH 42 HETNAM ILH 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL- HETNAM 2 ILH 4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC A HETNAM 3 ILH CID FORMUL ILH C20 H10 F7 N1 O4 RESIDUE ILI 70 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 S7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C13 4 C12 C14 N19 H13 CONECT C15 3 C14 C16 H15 CONECT C20 3 C22 N19 O21 CONECT C22 4 C20 C23 N27 H22 CONECT C24 4 C26 C23 C25 H24 CONECT C26 4 C24 H261 H262 H263 CONECT C28 3 N27 O29 C30 CONECT C1 3 C6 C2 H1 CONECT C2 3 N3 C1 H2 CONECT S7 4 C4 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 C16 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C13 C11 O17 H12 CONECT C14 3 C13 C15 H14 CONECT C16 4 C15 N10 C18 H16 CONECT O17 2 C12 HO17 CONECT C18 4 C16 H181 H182 H183 CONECT N19 3 C13 C20 HN19 CONECT O21 1 C20 CONECT C23 4 C22 C24 H231 H232 CONECT C25 4 C24 H251 H252 H253 CONECT N27 3 C22 C28 HN27 CONECT O29 1 C28 CONECT C30 3 C28 C31 O34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C35 CONECT C33 3 C32 O34 C38 CONECT O34 2 C30 C33 CONECT C35 3 C32 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN19 1 N19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN27 1 N27 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET ILI 70 HETNAM ILI N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2 HETNAM 2 ILI -YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CA HETNAM 3 ILI RBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE FORMUL ILI C27 H32 N4 O6 S1 RESIDUE ILL 23 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL5 CONECT C4 3 C3 C6 H4 CONECT CL5 1 C3 CONECT C6 3 C4 C7 C11 CONECT C7 3 C1 C6 N8 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 O12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C13 CONECT O12 1 C9 CONECT C13 4 C11 N14 H131 H132 CONECT N14 3 C13 H14 H5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H5 1 N14 END HET ILL 23 HETNAM ILL 4-(aminomethyl)-6-chloroquinolin-2(1H)-one FORMUL ILL C10 H9 Cl1 N2 O1 RESIDUE ILM 25 CONECT C 3 O O1 CA CONECT N 3 CA H2 H CONECT O 1 C CONECT O1 2 C CE1 CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CD1 4 CG1 HD1 HD1A HD1B CONECT CE1 4 O1 HE1 HE1A HE1B CONECT CG1 4 CB CD1 HG1 HG1A CONECT CG2 4 CB HG2 HG2A HG2B CONECT HA 1 CA CONECT HB 1 CB CONECT H2 1 N CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD1A 1 CD1 CONECT HE1A 1 CE1 CONECT HG1 1 CG1 CONECT HD1B 1 CD1 CONECT HE1B 1 CE1 CONECT HG1A 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT H 1 N END HET ILM 25 HETNAM ILM methyl L-isoleucinate FORMUL ILM C7 H15 N1 O2 RESIDUE ILO 27 CONECT N 3 CA HN1 HN2A CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE CH1 NH2 CONECT CH1 4 CZ HC11 HC12 HC13 CONECT NH2 2 CZ HN2 CONECT C 3 CA OA1 OA2 CONECT OA1 1 C CONECT OA2 2 C HO2 CONECT HN1 1 N CONECT HN2A 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HNE 1 NE CONECT HC11 1 CH1 CONECT HC12 1 CH1 CONECT HC13 1 CH1 CONECT HN2 1 NH2 CONECT HO2 1 OA2 END HET ILO 27 HETNAM ILO N5-IMINOETHYL-L-ORNITHINE FORMUL ILO C7 H15 N3 O2 RESIDUE ILP 47 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 P C5A CONECT C5A 4 O4P C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT N1 2 C6 C2 CONECT C6 3 C5 N1 HG CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 4 C4 N H4A1 H4A2 CONECT N 3 C4A CA HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB CD1 HG11 HG12 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HG 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET ILP 47 HETNAM ILP N-[O-PHOSPHONO-PYRIDOXYL]-ISOLEUCINE FORMUL ILP C14 H23 N2 O7 P1 RESIDUE ILT 56 CONECT N1 3 C1 H1 H2 CONECT N2 2 C1 H3 CONECT C1 3 N1 N2 N3 CONECT N3 3 C1 C2 H4 CONECT C2 4 N3 C3 H5 H6 CONECT C3 3 C2 O1 N4 CONECT O1 1 C3 CONECT N4 3 C3 C4 H7 CONECT C4 3 N4 C7 N11 CONECT N5 3 C6 C7 C8 CONECT C6 3 N5 N11 C9 CONECT C7 3 C4 N5 H8 CONECT C8 4 N5 H9 H10 H11 CONECT N11 2 C4 C6 CONECT C9 3 C6 O2 N6 CONECT O2 1 C9 CONECT N6 3 C9 C10 H12 CONECT C10 3 N6 C11 C13 CONECT C11 3 C10 C12 H13 CONECT C12 3 C11 N7 C15 CONECT C13 3 C10 N7 H14 CONECT N7 3 C12 C13 C14 CONECT C14 4 N7 H15 H16 H17 CONECT C15 3 C12 O3 N8 CONECT O3 1 C15 CONECT N8 3 C15 C16 H18 CONECT C16 4 N8 C17 H19 H20 CONECT C17 4 C16 C18 H21 H22 CONECT C18 3 C17 N9 N10 CONECT N9 2 C18 H23 CONECT N10 3 C18 H24 H25 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 N2 CONECT H4 1 N3 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 N4 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 N6 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 N8 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H23 1 N9 CONECT H24 1 N10 CONECT H25 1 N10 END HET ILT 56 HETNAM ILT MONOIMIDAZOLE LEXITROPSIN FORMUL ILT C17 H25 N11 O3 RESIDUE ILX 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB OG1 CD1 HG11 CONECT OG1 2 CG1 HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 OD1 HD12 HD13 CONECT OD1 2 CD1 HD1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD1 1 OD1 CONECT HXT 1 OXT END HET ILX 24 HETNAM ILX 4,5-DIHYDROXYISOLEUCINE FORMUL ILX C6 H13 N1 O4 RESIDUE ILY 33 CONECT CH1 4 C1 H1 H2 H3 CONECT C1 4 CH1 CH2 NZ H4 CONECT CH2 4 C1 H5 H6 H7 CONECT NZ 3 C1 CE H18 CONECT CE 4 NZ CD H8 H19 CONECT CD 4 CE CG H9 H10 CONECT CG 4 CD CB H11 H12 CONECT CB 4 CG CA H13 H14 CONECT CA 4 CB N C H15 CONECT N 3 CA H16 H17 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 CH1 CONECT H2 1 CH1 CONECT H3 1 CH1 CONECT H4 1 C1 CONECT H5 1 CH2 CONECT H6 1 CH2 CONECT H7 1 CH2 CONECT H8 1 CE CONECT H9 1 CD CONECT H10 1 CD CONECT H11 1 CG CONECT H12 1 CG CONECT H13 1 CB CONECT H14 1 CB CONECT H15 1 CA CONECT H16 1 N CONECT H17 1 N CONECT HXT 1 OXT CONECT H18 1 NZ CONECT H19 1 CE END HET ILY 33 HETNAM ILY N~6~-propan-2-yl-L-lysine FORMUL ILY C9 H20 N2 O2 RESIDUE IM1 81 CONECT C1 4 C2 C3 C4 O5 CONECT C2 4 C1 H1 H2 H3 CONECT C3 4 C1 H4 H5 H6 CONECT C4 4 C1 H7 H8 H9 CONECT O5 2 C1 C6 CONECT C6 3 O5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H10 CONECT C9 4 N8 C10 C17 H11 CONECT C10 4 C9 C11 H12 H13 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H14 CONECT C13 3 C12 C14 H15 CONECT C14 3 C13 C15 H16 CONECT C15 3 C14 C16 H17 CONECT C16 3 C11 C15 H18 CONECT C17 4 C9 O18 C19 H19 CONECT O18 2 C17 H20 CONECT C19 4 C17 C20 H21 H22 CONECT C20 4 C19 C21 C28 H23 CONECT C21 4 C20 C22 H24 H25 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H26 CONECT C24 3 C23 C25 H27 CONECT C25 3 C24 C26 H28 CONECT C26 3 C25 C27 H29 CONECT C27 3 C22 C26 H30 CONECT C28 3 C20 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C31 H31 CONECT C31 4 N30 C32 C35 H32 CONECT C32 4 C31 C33 C34 H33 CONECT C33 4 C32 H34 H35 H36 CONECT C34 4 C32 H37 H38 H39 CONECT C35 3 C31 N36 N39 CONECT N36 3 C35 C37 H40 CONECT C37 3 N36 C38 H41 CONECT C38 3 C37 N39 H42 CONECT N39 2 C35 C38 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 N8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 O18 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C26 CONECT H30 1 C27 CONECT H31 1 N30 CONECT H32 1 C31 CONECT H33 1 C32 CONECT H34 1 C33 CONECT H35 1 C33 CONECT H36 1 C33 CONECT H37 1 C34 CONECT H38 1 C34 CONECT H39 1 C34 CONECT H40 1 N36 CONECT H41 1 C37 CONECT H42 1 C38 END HET IM1 81 HETNAM IM1 (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYC HETNAM 2 IM1 ARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'- HETNAM 3 IM1 METHYLPROPANAMIDE FORMUL IM1 C31 H42 N4 O4 RESIDUE IM2 39 CONECT C7 3 C6 O7 H71 CONECT C2 3 C3 S21 C1 CONECT C6 4 C7 C5 C61 H61A CONECT C5 4 C6 N4 C1 H51 CONECT C3 3 C2 N4 C31 CONECT O7 1 C7 CONECT C61 4 C6 O62 C62 H61 CONECT O62 2 C61 HO6 CONECT C62 4 C61 H621 H622 H623 CONECT N4 3 C5 C3 H41 CONECT C31 3 C3 O31 O32 CONECT O31 1 C31 CONECT O32 2 C31 H321 CONECT S21 2 C2 C22 CONECT C22 4 S21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C25 H241 CONECT C25 3 N24 N26 H25 CONECT N26 2 C25 H26 CONECT C1 4 C2 C5 H11 H12 CONECT H71 1 C7 CONECT H61A 1 C6 CONECT H51 1 C5 CONECT H61 1 C61 CONECT HO6 1 O62 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H41 1 N4 CONECT H321 1 O32 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 N24 CONECT H25 1 C25 CONECT H26 1 N26 CONECT H11 1 C1 CONECT H12 1 C1 END HET IM2 39 HETSYN IM2 IMIPENEM, open form; N-FORMIMIDOYL-THIENAMYCINE, open HETSYN 2 IM2 form HETNAM IM2 (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-i HETNAM 2 IM2 minomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole HETNAM 3 IM2 -2-carboxylic acid FORMUL IM2 C12 H19 N3 O4 S1 RESIDUE IM3 23 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 2 C HO CONECT CA 3 C N CB CONECT N 2 CA HN CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 O14 CZ CONECT O14 2 CE2 H14 CONECT CZ 3 CE2 OH CE1 CONECT OH 2 CZ HOH CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT H14 1 O14 CONECT HD2 1 CD2 CONECT HO 1 O END HET IM3 23 HETSYN IM3 IMINO-DOPA HETNAM IM3 (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID FORMUL IM3 C9 H9 N1 O4 RESIDUE IM4 27 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 CL7 N2 CONECT CL7 1 C1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C5 C3 C8 CONECT C8 4 C4 N9 H8 H8A CONECT N9 3 C8 C13 C10 CONECT C13 4 N9 C12 H13 H7 CONECT C12 4 C13 N11 H12 H9 CONECT N11 3 C12 C10 H10 CONECT C10 3 N9 N11 N14 CONECT N14 2 C10 N15 CONECT N15 3 N14 O16 O17 CONECT O16 1 N15 CONECT O17 1 N15 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H13 1 C13 CONECT H7 1 C13 CONECT H12 1 C12 CONECT H9 1 C12 CONECT H10 1 N11 END HET IM4 27 HETSYN IM4 imidacloprid HETNAM IM4 (2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolid HETNAM 2 IM4 in-2-imine FORMUL IM4 C9 H10 Cl1 N5 O2 RESIDUE IM5 37 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT N1' 3 C10 C2' C6' CONECT C10 4 C9 N1' H10 H10A CONECT C2' 4 N1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' C5' C6' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT C6' 4 N1' C4' H6' H6'A CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HN7 1 N7 END HET IM5 37 HETSYN IM5 DADMe-ImmG HETNAM IM5 2-amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolid HETNAM 2 IM5 in-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin- HETNAM 3 IM5 4-one FORMUL IM5 C12 H17 N5 O3 RESIDUE IM6 48 CONECT N1 2 C5 C2 CONECT N3 3 C4 C6 C2 CONECT C4 3 N3 C5 H1 CONECT C5 3 N1 C4 H2 CONECT C6 3 N3 C7 C11 CONECT C7 3 C6 N8 H3 CONECT C10 3 C9 C11 H4 CONECT C13 3 N15 C12 N14 CONECT C17 3 C22 C16 C18 CONECT C20 3 C21 C27 C19 CONECT C21 3 C20 C22 H5 CONECT C22 3 C17 C21 H6 CONECT C28 4 C27 H7 H8 H9 CONECT O47 1 C16 CONECT C16 3 C17 O47 N15 CONECT C27 4 C20 C28 C36 C32 CONECT C36 4 C27 H10 H11 H12 CONECT C32 4 C27 H13 H14 H15 CONECT C19 3 C20 C18 H16 CONECT C18 3 C17 C19 H17 CONECT N15 3 C13 C16 H18 CONECT C12 3 C13 N8 H19 CONECT N8 3 C7 C12 C9 CONECT N14 2 C13 C9 CONECT C9 3 C10 N8 N14 CONECT C11 3 C6 C10 H20 CONECT C2 3 N1 N3 H21 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C10 CONECT H5 1 C21 CONECT H6 1 C22 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C36 CONECT H11 1 C36 CONECT H12 1 C36 CONECT H13 1 C32 CONECT H14 1 C32 CONECT H15 1 C32 CONECT H16 1 C19 CONECT H17 1 C18 CONECT H18 1 N15 CONECT H19 1 C12 CONECT H20 1 C11 CONECT H21 1 C2 END HET IM6 48 HETNAM IM6 4-tert-butyl-N-[6-(1H-imidazol-1-yl)imidazo[1,2-a]pyrid HETNAM 2 IM6 in-2-yl]benzamide FORMUL IM6 C21 H21 N5 O1 RESIDUE IM8 55 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 O CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C H5 CONECT C6 4 O H61 H62 H63 CONECT C7 3 C8 C1 C17 CONECT C8 3 C7 C16 N CONECT C9 3 C10 N O1 CONECT C 3 C5 C1 N CONECT C1 3 C2 C7 C CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CL CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C8 H161 H162 H163 CONECT C17 4 C7 C18 H171 H172 CONECT C18 3 C17 O2 N2 CONECT N 3 C8 C9 C CONECT O 2 C3 C6 CONECT O1 1 C9 CONECT O2 1 C18 CONECT O3 2 C20 HO3 CONECT CL 1 C13 CONECT N2 3 C18 C19 HN2 CONECT C19 4 N2 C20 C21 H19 CONECT C20 4 O3 C19 H201 H202 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 CONECT HN2 1 N2 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET IM8 55 HETNAM IM8 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL HETNAM 2 IM8 ]-N-[(1R)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE FORMUL IM8 C23 H25 Cl1 N2 O4 RESIDUE IM9 61 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 N4 H2 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT N4 3 C2 C5 C9 CONECT C5 3 N4 C6 N7 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT N7 2 C5 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 N4 C8 C10 CONECT C10 3 C9 C11 N32 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 N32 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N22 3 C19 C23 C27 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C28 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 N22 C26 H271 H272 CONECT C28 3 N25 O29 C30 CONECT O29 1 C28 CONECT C30 4 C28 O31 H301 H302 CONECT O31 2 C30 H31 CONECT N32 2 C10 C14 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 END HET IM9 61 HETNAM IM9 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-y HETNAM 2 IM9 l]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoetha HETNAM 3 IM9 nol FORMUL IM9 C23 H29 N7 O2 RESIDUE IMA 77 CONECT C11 3 C12 C16 O1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N18 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 C19 H17 CONECT N18 3 C14 C19 C20 CONECT C19 3 C17 N18 C21 CONECT C20 4 N18 C28 H201 H202 CONECT C21 3 C19 N22 O27 CONECT N22 3 C21 C23 H22 CONECT C23 4 N22 C24 H231 H232 CONECT C24 3 C23 C42 C43 CONECT O27 1 C21 CONECT C28 3 C20 C32 C33 CONECT C31 3 C32 C35 C36 CONECT C32 3 C28 C31 H32 CONECT C33 3 C28 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C31 C34 H35 CONECT C36 3 C31 N37 N38 CONECT N37 3 C36 H371 H372 CONECT N38 2 C36 H38 CONECT C39 3 C40 C43 H39 CONECT C40 3 C39 C41 N44 CONECT C41 3 C40 C42 H41 CONECT C42 3 C24 C41 H42 CONECT C43 3 C24 C39 H43 CONECT N44 4 C40 C45 C49 C53 CONECT C45 4 N44 H451 H452 H453 CONECT C49 4 N44 H491 H492 H493 CONECT C53 4 N44 H531 H532 H533 CONECT O1 2 C11 C1 CONECT C1 4 O1 C2 HC11 HC12 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C2 C6 HC7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H371 1 N37 CONECT H372 1 N37 CONECT H38 1 N38 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 END HET IMA 77 HETNAM IMA [4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE- HETNAM 2 IMA 2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM FORMUL IMA C34 H36 N5 O2 1+ RESIDUE IMB 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 N17 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C9 3 C3 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C11 H12 CONECT N17 3 C2 C18 H17 CONECT C18 4 N17 P20 P21 H18 CONECT P20 4 C18 O28 O30 O31 CONECT P21 4 C18 O23 O25 O26 CONECT O23 1 P21 CONECT O25 2 P21 H25 CONECT O26 2 P21 H26 CONECT O28 2 P20 H28 CONECT O30 1 P20 CONECT O31 2 P20 H31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H25 1 O25 CONECT H26 1 O26 CONECT H28 1 O28 CONECT H31 1 O31 END HET IMB 32 HETSYN IMB (3-ISOQUINOLYLAMINE) METHYLENE-1,1-BISPHOSPHONATE HETNAM IMB [(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC A HETNAM 2 IMB CID FORMUL IMB C10 H12 N2 O6 P2 RESIDUE IMC 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C4 3 O4 N3 C5 CONECT O4 1 C4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 HN21 HN22 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET IMC 37 HETNAM IMC N1-[2-DEOXY-RIBOFURANOSYL]-[2-AMINO-5-METHYL-4-OXO-4H-P HETNAM 2 IMC YRIMIDINE]-5'-MONOPHOSPHATE FORMUL IMC C10 H16 N3 O7 P1 RESIDUE IMD 10 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 END HET IMD 10 HETNAM IMD IMIDAZOLE FORMUL IMD C3 H5 N2 1+ RESIDUE IME 39 CONECT O1 3 CU HO1 H15 CONECT O2 3 CU HO2 H16 CONECT CG1 3 CDC NDB HG1 CONECT CDC 3 CG1 NEC HD21 CONECT NDB 2 CG1 CEB CONECT CEB 3 NDB NEC HE11 CONECT NEC 3 CU CDC CEB CONECT CG2 3 CDM NDL HG2 CONECT CDM 3 CG2 NEM HD22 CONECT NDL 2 CG2 CEL CONECT CEL 3 NDL NEM HE12 CONECT NEM 3 CU CDM CEL CONECT CG3 3 CDW NDV HG3 CONECT CDW 3 CG3 NEW HD23 CONECT NDV 2 CG3 CEV CONECT CEV 3 NDV NEW HE13 CONECT NEW 3 CU CDW CEV CONECT CG4 3 CD6 ND5 HG4 CONECT CD6 3 CG4 NE6 HD24 CONECT ND5 2 CG4 CE5 CONECT CE5 3 ND5 NE6 HE14 CONECT NE6 3 CU CD6 CE5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HG1 1 CG1 CONECT HD21 1 CDC CONECT HE11 1 CEB CONECT HG2 1 CG2 CONECT HD22 1 CDM CONECT HE12 1 CEL CONECT HG3 1 CG3 CONECT HD23 1 CDW CONECT HE13 1 CEV CONECT HG4 1 CG4 CONECT HD24 1 CD6 CONECT HE14 1 CE5 CONECT H15 1 O1 CONECT H16 1 O2 END HET IME 39 HETNAM IME TETRA(IMIDAZOLE)DIAQUACOPPER (II) FORMUL IME C12 H16 Cu1 N8 O2 2+ RESIDUE IMF 43 CONECT O1 3 CU HO11 HO12 CONECT O2 3 CU HO21 HO22 CONECT CG1 3 CDC NDB HG1 CONECT CDC 3 CG1 NEC HD21 CONECT NDB 3 CG1 CEB HD11 CONECT CEB 3 NDB NEC H1E2 CONECT NEC 3 CU CDC CEB CONECT CG2 3 CDM NDL HG2 CONECT CDM 3 CG2 NEM HD22 CONECT NDL 3 CG2 CEL HD12 CONECT CEL 3 NDL NEM H2E1 CONECT NEM 3 CU CDM CEL CONECT CG3 3 CDW NDV HG3 CONECT CDW 3 CG3 NEW HD23 CONECT NDV 3 CG3 CEV HD13 CONECT CEV 3 NDV NEW HC1 CONECT NEW 3 CU CDW CEV CONECT CG4 3 CD6 ND5 HG4 CONECT CD6 3 CG4 NE6 HD24 CONECT ND5 3 CG4 CE5 HD14 CONECT CE5 3 ND5 NE6 H4E1 CONECT NE6 3 CU CD6 CE5 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HG1 1 CG1 CONECT HD21 1 CDC CONECT HD11 1 NDB CONECT H1E2 1 CEB CONECT HG2 1 CG2 CONECT HD22 1 CDM CONECT HD12 1 NDL CONECT H2E1 1 CEL CONECT HG3 1 CG3 CONECT HD23 1 CDW CONECT HD13 1 NDV CONECT HG4 1 CG4 CONECT HD24 1 CD6 CONECT HD14 1 ND5 CONECT H4E1 1 CE5 CONECT HC1 1 CEV END HET IMF 43 HETNAM IMF TETRA(IMIDAZOLE)DIAQUACOPPER (I) FORMUL IMF C12 H20 Cu1 N8 O2 1+ RESIDUE IMG 35 CONECT O5' 2 C5' HO'5 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN'4 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT N2 3 C2 H21 H22 CONECT C2 3 N1 N2 N3 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT HO'5 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN'4 1 N4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H7 1 N7 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET IMG 35 HETSYN IMG IMMUCILLIN-G HETNAM IMG 1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBI HETNAM 2 IMG TOL FORMUL IMG C11 H15 N5 O4 RESIDUE IMH 33 CONECT O5' 2 C5' HO'5 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN'4 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 2 C6 HO6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT HO'5 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN'4 1 N4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HO6 1 O6 CONECT H2 1 C2 END HET IMH 33 HETNAM IMH 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIB HETNAM 2 IMH ITOL FORMUL IMH C11 H14 N4 O4 RESIDUE IMI 33 CONECT C11 3 O11 O12 C10 CONECT O11 1 C11 CONECT O12 2 C11 HO2 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C2 H71 H72 CONECT C2 4 C7 S1 C4 H2 CONECT S1 2 C2 C6 CONECT C6 4 S1 C5 H61 H62 CONECT C5 4 C6 N1 C4 H5 CONECT N1 3 C5 C3 HN1 CONECT C3 3 N1 N3 N2 CONECT N3 2 C3 HN3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C2 C5 N2 H4 CONECT HO2 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN2 1 N2 CONECT H4 1 C4 END HET IMI 33 HETNAM IMI 2-IMINOBIOTIN FORMUL IMI C10 H17 N3 O2 S1 RESIDUE IMJ 53 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 N26 CONECT C25 3 C20 C24 C28 CONECT N26 3 C24 C27 C29 CONECT C27 3 N26 C28 C30 CONECT C28 3 C25 C27 C31 CONECT C29 4 N26 H29 H29A H29B CONECT C30 4 C27 H30 H30A H30B CONECT C31 4 C28 N32 H31 H31A CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 H33 H33A H33B CONECT C34 3 N32 O35 C36 CONECT O35 1 C34 CONECT C36 3 C34 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C47 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 C45 CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 N44 O48 CONECT N44 3 C43 C45 HN44 CONECT C45 3 C40 N44 N46 CONECT N46 2 C45 C47 CONECT C47 3 C38 N46 H47 CONECT O48 1 C43 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HN44 1 N44 CONECT H47 1 C47 END HET IMJ 53 HETNAM IMJ (2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3- HETNAM 2 IMJ (7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2- HETNAM 3 IMJ enamide FORMUL IMJ C23 H24 N4 O2 RESIDUE IMK 39 CONECT C1 4 C2 O5 C13 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 N1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C14 CONECT N1 3 C9 C13 HN1 CONECT C13 3 C1 N1 N2 CONECT N2 2 C8 C13 CONECT C14 4 C12 H141 H142 H143 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN1 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET IMK 39 HETSYN IMK 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,2,3-BENZIMIDAZOLE HETNAM IMK 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1-BENZIMIDAZOLE FORMUL IMK C14 H18 N2 O5 RESIDUE IML 25 CONECT N 3 CA CN H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG2 CG1 HB CONECT CN 4 N HN1 HN2 HN3 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB CD1 HG12 HG13 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 END HET IML 25 HETNAM IML N-METHYL-ISOLEUCINE FORMUL IML C7 H15 N1 O2 RESIDUE IMM 41 CONECT N1 3 C2 C9 C10 CONECT C2 3 N1 C3 C17 CONECT C3 3 C2 C4 C18 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 O2 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C4 C8 CONECT C10 3 N1 C11 O1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 I1 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 C2 H171 H172 H173 CONECT C18 4 C3 C19 H181 H182 CONECT C19 3 C18 O3 O4 CONECT C20 4 O2 H201 H202 H203 CONECT O1 1 C10 CONECT O2 2 C6 C20 CONECT O3 1 C19 CONECT O4 2 C19 HO4 CONECT I1 1 C14 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO4 1 O4 END HET IMM 41 HETNAM IMM 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC AC HETNAM 2 IMM ID FORMUL IMM C19 H16 I1 N1 O4 RESIDUE IMN 41 CONECT C 3 C1 C5 N CONECT C1 3 C C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C6 4 O H61 H62 H63 CONECT C7 3 C1 C8 C17 CONECT C8 3 C7 C16 N CONECT C9 3 C10 N O1 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CL CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C8 H161 H162 H163 CONECT C17 4 C7 C18 H171 H172 CONECT C18 3 C17 O2 O3 CONECT N 3 C C8 C9 CONECT O 2 C3 C6 CONECT O1 1 C9 CONECT O2 1 C18 CONECT O3 2 C18 HO3 CONECT CL 1 C13 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 END HET IMN 41 HETNAM IMN INDOMETHACIN FORMUL IMN C19 H16 Cl1 N1 O4 RESIDUE IMO 41 CONECT P 4 O1 O2 O3 O6 CONECT O1 2 P HO1 CONECT C2 3 N3 N1 H2 CONECT C1' 4 C2' O4' N9 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O2 2 P HO2 CONECT O3 1 P CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HOA1 CONECT O2A 2 PA HOA2 CONECT O3A 1 PA CONECT O5' 2 C5' PA CONECT O4' 2 C1' C4' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 P C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H81 CONECT O2' 2 C2' HO'2 CONECT O3' 2 C3' HO'3 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2 1 O2 CONECT HOA1 1 O1A CONECT HOA2 1 O2A CONECT H81 1 C8 CONECT HO'2 1 O2' CONECT HO'3 1 O3' END HET IMO 41 HETNAM IMO 6-O-PHOSPHORYL INOSINE MONOPHOSPHATE FORMUL IMO C10 H14 N4 O11 P2 RESIDUE IMP 36 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET IMP 36 HETNAM IMP INOSINIC ACID FORMUL IMP C10 H13 N4 O8 P1 RESIDUE IMQ 38 CONECT C9 3 N1 C4 C8 CONECT N1 2 C9 C10 CONECT C10 3 N1 C2 H10 CONECT C2 3 C10 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C9 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C9 C7 C1 CONECT C1 4 C8 N4' H1 H1A CONECT N4' 3 C1 C1' C4' CONECT C1' 4 N4' C2' H1' H1'A CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 N4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H10 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET IMQ 38 HETNAM IMQ (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyr HETNAM 2 IMQ rolidine-3,4-diol FORMUL IMQ C15 H18 N2 O3 RESIDUE IMR 20 CONECT O5' 2 C5' HO'5 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN'4 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N4' C2' H1'1 H1'2 CONECT HO'5 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN'4 1 N4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' END HET IMR 20 HETSYN IMR 2-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL HETNAM IMR IMINORIBITOL FORMUL IMR C5 H11 N1 O3 RESIDUE IMS 55 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 O CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C H5 CONECT C6 4 O H61 H62 H63 CONECT C7 3 C8 C17 C1 CONECT C8 3 C7 C16 N CONECT C9 3 N O1 C10 CONECT O2 1 C18 CONECT C18 3 O2 N2 C17 CONECT N2 3 C18 C19 HN2 CONECT C19 4 N2 C21 C20 H19 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C20 4 C19 O3 H201 H202 CONECT O3 2 C20 HO3 CONECT C17 4 C7 C18 H171 H172 CONECT C1 3 C2 C7 C CONECT C16 4 C8 H161 H162 H163 CONECT N 3 C8 C9 C CONECT C 3 C5 C1 N CONECT O 2 C3 C6 CONECT O1 1 C9 CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 CL C12 CONECT CL 1 C13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN2 1 N2 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO3 1 O3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 END HET IMS 55 HETNAM IMS 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL HETNAM 2 IMS ]-N-[(1S)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE FORMUL IMS C23 H25 Cl1 N2 O4 RESIDUE IMT 17 CONECT N 3 CA HN2 H CONECT CA 3 N NB1 CB CONECT NB1 2 CA CG1 CONECT CB 3 CA NG2 HB CONECT CG1 3 NB1 NG2 C CONECT NG2 3 CB CG1 CD CONECT CD 4 NG2 HD1 HD2 HD3 CONECT C 3 CG1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN2 1 N CONECT H 1 N CONECT HB 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET IMT 17 HETNAM IMT 4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOXYLIC ACID FORMUL IMT C5 H7 N3 O2 RESIDUE IMU 40 CONECT P 4 O1P O2P O3P O5' CONECT C2 3 N1 N2 N3 CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C2 C6 HN1 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT HO1P 1 O1P CONECT HO3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN4' 1 N4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET IMU 40 HETSYN IMU MODIFIED QUANOSINE-5-PHOSPHATE HETNAM IMU PHOSPHORIC ACID MONO-[5-(2-AMINO-4-OXO-4,5-DIHYDRO-3H-P HETNAM 2 IMU YRROLO[3,2-D]PYRIMIDIN-7-YL)-3,4-DIHYDROXY-PYRROLIDIN-2 HETNAM 3 IMU -YLMETHYL] ESTER FORMUL IMU C11 H16 N5 O7 P1 RESIDUE IMV 36 CONECT O1 2 C2 H1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C23 CONECT C5 3 C4 C6 C17 CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 C16 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 H10 H10A CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N7 C11 C15 CONECT C17 3 C5 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O20 C23 CONECT O20 2 C19 C21 CONECT C21 4 O20 O22 H21 H21A CONECT O22 2 C21 C23 CONECT C23 3 C4 C19 O22 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H1 1 O1 END HET IMV 36 HETNAM IMV 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodi HETNAM 2 IMV oxole-4-carboxylic acid FORMUL IMV C17 H13 N1 O5 RESIDUE IMW 24 CONECT CAA 3 CAB CAF CAG CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD OAK CONECT CAD 3 CAC CAE CAH CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE OAJ CONECT CAG 4 CAA HAG HAGA HAGB CONECT CAH 4 CAD CAI CAL HAH CONECT CAI 4 CAH HAI HAIA HAIB CONECT OAJ 1 CAF CONECT OAK 1 CAC CONECT CAL 4 CAH HAL HALA HALB CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL END HET IMW 24 HETSYN IMW Thymoquinone, 2-isopropyl-5-methylbenzo-1,4-quinone HETNAM IMW 2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione FORMUL IMW C10 H12 O2 RESIDUE IMX 43 CONECT C1 4 N14 C15 C18 H1 CONECT C2 3 C3 C4 C10 CONECT C3 3 C2 C5 N8 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C7 F11 CONECT C7 3 C5 C6 H7 CONECT N8 3 C3 C9 HN8 CONECT C9 3 N8 C10 C12 CONECT C10 3 C2 C9 H10 CONECT F11 1 C6 CONECT C12 3 C9 O13 N14 CONECT O13 1 C12 CONECT N14 3 C1 C12 HN14 CONECT C15 4 C1 C16 H15 H15A CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 C22 CONECT C18 4 C1 C17 C23 H18 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C18 C24 H23 H23A CONECT C24 3 C23 O26 O25 CONECT O26 2 C24 H26 CONECT O25 1 C24 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 O26 END HET IMX 43 HETNAM IMX [(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2, HETNAM 2 IMX 3-dihydro-1H-inden-1-yl]acetic acid FORMUL IMX C20 H17 F1 N2 O3 RESIDUE IMY 71 CONECT C1 3 N2 N5 C34 CONECT N2 3 C1 C3 C2 CONECT C3 4 N2 C4 C13 H3 CONECT C4 4 C3 N5 C19 H4 CONECT N5 2 C1 C4 CONECT C13 3 C3 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 CL16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT CL16 1 C16 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 CL22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C19 H24 CONECT C19 3 C4 C20 C24 CONECT CL22 1 C22 CONECT C28 3 C29 C27 H28 CONECT C29 3 C28 C34 O3 CONECT C34 3 C1 C29 C25 CONECT C25 3 C34 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C28 C26 O2 CONECT O3 2 C29 C31 CONECT C31 4 O3 C32 C33 H31 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C31 H331 H332 H333 CONECT O2 2 C27 C30 CONECT C30 4 O2 H30 H301 H302 CONECT C2 3 N2 O1 N1 CONECT O1 1 C2 CONECT N1 3 C2 C5 C8 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C6 C7 HN3 CONECT C7 4 N3 C8 H71 H72 CONECT C8 4 N1 C7 H81 H82 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H30 1 C30 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET IMY 71 HETSYN IMY CIS-[4,5-BIS-(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXY HETSYN 2 IMY PHENYL)-4,5-DIHYD ROIMIDAZOL-1-YL]-PIPERAZIN-1-YL-METHA HETSYN 3 IMY NONE HETNAM IMY 1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPH HETNAM 2 IMY ENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}PIPERAZINE FORMUL IMY C30 H32 Cl2 N4 O3 RESIDUE IMZ 75 CONECT C4 4 C40 N3 C5 H4 CONECT C40 3 C4 C45 C41 CONECT C45 3 C40 C44 H45 CONECT C44 3 C45 C43 H44 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C44 C42 BR43 CONECT BR43 1 C43 CONECT N3 2 C4 C2 CONECT C2 3 N3 C20 N1 CONECT C20 3 C2 C26 C21 CONECT C26 3 C20 O26 C25 CONECT O26 2 C26 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT C25 3 C26 C23 H25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C25 C22 O23 CONECT O23 2 C23 C24 CONECT C24 4 O23 H241 H242 H243 CONECT N1 3 C2 C10 C5 CONECT C10 3 N1 O10 N10 CONECT O10 1 C10 CONECT N10 3 C10 C15 C11 CONECT C15 4 N10 C14 H151 H152 CONECT C14 4 C15 N13 H141 H142 CONECT N13 3 C14 C13 C12 CONECT C13 4 N13 C16 H131 H132 CONECT C16 4 C13 O17 H161 H162 CONECT O17 2 C16 H17 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 N13 C11 H121 H122 CONECT C5 4 C4 N1 C50 H5 CONECT C50 3 C5 C51 C55 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C55 3 C50 C54 H55 CONECT C54 3 C55 C53 H54 CONECT C53 3 C52 C54 BR53 CONECT BR53 1 C53 CONECT H4 1 C4 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H25 1 C25 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 O17 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H5 1 C5 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H55 1 C55 CONECT H54 1 C54 END HET IMZ 75 HETNAM IMZ CIS-[4,5-BIS-(4-BROMOPHENYL)-2-(2-ETHOXY-4-METHOXYPHENY HETNAM 2 IMZ L)-4,5-DIHYDROIMIDAZOL-1-YL]-[4-(2-HYDROXYETHYL)PIPERAZ HETNAM 3 IMZ IN-1-YL]METHANONE FORMUL IMZ C31 H34 Br2 N4 O4 RESIDUE IN 1 END HET IN 1 HETNAM IN INDIUM (III) ION FORMUL IN In1 3+ RESIDUE IN0 71 CONECT C1 3 C7 C2 C21 CONECT C7 4 C1 C17 O6 H7 CONECT C17 3 C7 C28 C15 CONECT C28 3 C17 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C16 H26 CONECT C16 3 C26 C29 C15 CONECT C29 3 C16 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C33 H31 CONECT C33 3 C31 C15 H33 CONECT C15 3 C17 C16 C33 CONECT O6 2 C7 C5 CONECT C5 4 O6 C14 C4 H5 CONECT C14 4 C5 C11 H141 H142 CONECT C11 3 C14 O58 N23 CONECT O58 1 C11 CONECT N23 3 C11 C38 H23 CONECT C38 4 N23 C61 C60 H38 CONECT C61 4 C38 C62 H611 H612 CONECT C62 3 C61 O64 O63 CONECT O64 2 C62 H64 CONECT O63 1 C62 CONECT C60 3 C38 O66 O65 CONECT O66 1 C60 CONECT O65 2 C60 H65 CONECT C4 3 C5 O13 N3 CONECT O13 1 C4 CONECT N3 3 C4 C2 C43 CONECT C2 3 C1 N3 C8 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C20 H9 CONECT C20 3 C9 CL36 C21 CONECT CL36 1 C20 CONECT C21 3 C1 C20 H21 CONECT C43 4 N3 C10 H431 H432 CONECT C10 4 C43 C32 C25 C24 CONECT C32 4 C10 H321 H322 H323 CONECT C25 4 C10 H251 H252 H253 CONECT C24 4 C10 H241 H242 H243 CONECT H7 1 C7 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H23 1 N23 CONECT H38 1 C38 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H64 1 O64 CONECT H65 1 O65 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H21 1 C21 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET IN0 71 HETSYN IN0 CP-320473 HETNAM IN0 N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHA HETNAM 2 IN0 LEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPI HETNAM 3 IN0 N-3-YL]-ACETYL}-ASPARTIC ACID FORMUL IN0 C30 H31 Cl1 N2 O7 RESIDUE IN1 47 CONECT C1 4 C2 O1B H11 H12 CONECT C2 4 C1 C6 H21 H22 CONECT C3 4 C6 O2 H31 H32 CONECT C7 4 C5 H71 H72 H73 CONECT C1B 4 C2B O5B O1B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O5B 2 C1B C5B CONECT O2B 2 C2B HO2 CONECT O3B 2 C3B HO3 CONECT O4B 2 C4B HO4 CONECT O6B 2 C6B HO6 CONECT O1B 2 C1 C1B CONECT C6 4 C2 C3 O1R O4S CONECT O1R 2 C6 HO1 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 O3 CONECT C5 4 C7 C4 H51 H52 CONECT O3 1 C4 CONECT O4S 2 C6 HOS4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2 1 O2B CONECT HO3 1 O3B CONECT HO4 1 O4B CONECT HO6 1 O6B CONECT HO1 1 O1R CONECT H51 1 C5 CONECT H52 1 C5 CONECT HOS4 1 O4S END HET IN1 47 HETNAM IN1 PROPIONIC ACID 2,2-DIHYDROXY-3-(1-GLUCOPYRANOSYLOXY)-ME HETNAM 2 IN1 THYLPROPYL ESTER FORMUL IN1 C13 H24 O10 RESIDUE IN2 33 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 N7 C12 CONECT N7 3 N6 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 C11 CONECT C10 4 N9 H101 H102 H103 CONECT C11 4 N9 H111 H112 H113 CONECT C12 3 N6 O1 O2 CONECT O1 1 C12 CONECT O2 2 C12 HO2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO2 1 O2 END HET IN2 33 HETNAM IN2 N,N-DIMETHYLCARBAMOYL-ALPHA-AZALYSINE FORMUL IN2 C8 H18 N4 O3 RESIDUE IN3 73 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 C24 CONECT C10 3 C9 C14 H10 CONECT C11 3 C12 C17 C24 CONECT C12 3 C11 C14 H12 CONECT C14 3 C10 C12 H14 CONECT C17 3 C11 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 N20 HN9 CONECT N20 3 N19 C21 HN0 CONECT C24 3 C9 C11 H24 CONECT C21 3 N20 O22 NK' CONECT O22 1 C21 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' O8' H7'1 H7'2 CONECT O8' 2 C7' C9' CONECT C9' 3 O8' OA' NO' CONECT OA' 1 C9' CONECT CB' 4 CC' CH' NO' H11' CONECT CC' 4 CB' CE' H12A H12B CONECT CE' 4 CC' CF' CG' H14' CONECT CF' 4 CE' H15A H15B H15C CONECT CG' 4 CE' H16A H16B H16C CONECT CH' 3 CB' OI' NJ' CONECT OI' 1 CH' CONECT NJ' 3 CH' NK' HN1 CONECT NK' 3 C21 NJ' HN2 CONECT NO' 3 C9' CB' HN4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HN9 1 N19 CONECT HN0 1 N20 CONECT H24 1 C24 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H11' 1 CB' CONECT H12A 1 CC' CONECT H12B 1 CC' CONECT H14' 1 CE' CONECT H15A 1 CF' CONECT H15B 1 CF' CONECT H15C 1 CF' CONECT H16A 1 CG' CONECT H16B 1 CG' CONECT H16C 1 CG' CONECT HN1 1 NJ' CONECT HN2 1 NK' CONECT HN4 1 NO' END HET IN3 73 HETNAM IN3 1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZO HETNAM 2 IN3 YL)CARBOHYDRAZIDE FORMUL IN3 C29 H33 N5 O6 RESIDUE IN4 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C20 CONECT C10 4 C4 C9 C14 H10 CONECT C9 4 C10 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C7 C19 CONECT C20 3 C6 N3 N4 CONECT N3 2 C20 HN3 CONECT N4 3 C20 HN41 HN42 CONECT C7 3 C12 C13 H7 CONECT C13 3 C7 C15 H13 CONECT C15 3 C13 C16 C17 CONECT C16 3 C15 N2 N1 CONECT C17 3 C15 C19 H17 CONECT C19 3 C12 C17 H19 CONECT N2 2 C16 HN2 CONECT N1 3 C16 HN11 HN12 CONECT C14 4 C10 C22 H141 H142 CONECT C22 3 C14 O3 O4 CONECT O3 1 C22 CONECT O4 2 C22 C8 CONECT C8 4 O4 H81 H82 H83 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN2 1 N2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET IN4 50 HETNAM IN4 +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO HETNAM 2 IN4 )PHENYL]BENZENE PENTANOATE FORMUL IN4 C20 H24 N4 O2 RESIDUE IN5 40 CONECT C1 3 N1 C5 H1 CONECT C2 3 C3 N1 C6 CONECT C3 3 C2 C4 O1 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT C7 4 C5 O2 H71 H72 CONECT C8 4 C4 N2 H81 H82 CONECT C9 4 C10 N2 P2 H9 CONECT C10 4 C9 H101 H102 H103 CONECT N1 2 C1 C2 CONECT C4 3 C3 C8 C5 CONECT C5 3 C1 C7 C4 CONECT O1 2 C3 HO1 CONECT C6 4 C2 H61 H62 H63 CONECT O2 2 C7 P1 CONECT N2 3 C8 C9 HN2 CONECT P1 4 O4 O5 O2 O3 CONECT O3 2 P1 HO3 CONECT P2 4 C9 O6 O7 O8 CONECT O6 1 P2 CONECT O7 2 P2 HO7 CONECT O8 2 P2 HO8 CONECT H1 1 C1 CONECT HO5 1 O5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO1 1 O1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET IN5 40 HETNAM IN5 {1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY-METHYL-PYRIDIN-4-Y HETNAM 2 IN5 LMETHYL)-AMINO]-ETHYL}-PHOSPHONIC ACID FORMUL IN5 C10 H18 N2 O8 P2 RESIDUE IN6 82 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N24 CONECT O10 1 C9 CONECT C11 4 C12 C17 N24 H11 CONECT C12 4 C11 C14 H121 H122 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 3 C11 S18 N19 CONECT S18 2 C17 C42 CONECT N19 2 C17 C20 CONECT C20 3 N19 C42 C21 CONECT N24 3 C9 C11 HN4 CONECT C42 3 S18 C20 H42 CONECT C21 3 C20 O22 NK' CONECT O22 1 C21 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' O8' H7'1 H7'2 CONECT O8' 2 C7' C9' CONECT C9' 3 O8' OA' NO' CONECT OA' 1 C9' CONECT CB' 4 CC' CH' NO' H11' CONECT CC' 4 CB' CE' H12A H12B CONECT CE' 4 CC' CF' CG' H14' CONECT CF' 4 CE' H15A H15B H15C CONECT CG' 4 CE' H16A H16B H16C CONECT CH' 3 CB' OI' NJ' CONECT OI' 1 CH' CONECT NJ' 3 CH' NK' HN9 CONECT NK' 3 C21 NJ' HN0 CONECT NO' 3 C9' CB' HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN4 1 N24 CONECT H42 1 C42 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H11' 1 CB' CONECT H12A 1 CC' CONECT H12B 1 CC' CONECT H14' 1 CE' CONECT H15A 1 CF' CONECT H15B 1 CF' CONECT H15C 1 CF' CONECT H16A 1 CG' CONECT H16B 1 CG' CONECT H16C 1 CG' CONECT HN9 1 NJ' CONECT HN0 1 NK' CONECT HN2 1 NO' END HET IN6 82 HETNAM IN6 N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZO HETNAM 2 IN6 L-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZ HETNAM 3 IN6 IDE FORMUL IN6 C31 H39 N5 O6 S1 RESIDUE IN7 48 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 4 C11 C18 H71 H72 CONECT C6 3 C1 C5 H6 CONECT O2 1 S CONECT C4 3 C3 C5 S CONECT C5 3 C6 C4 H5 CONECT O3 2 C9 HO3 CONECT S 4 O2 C4 O1 N2 CONECT C11 4 C7 C13 C16 H11 CONECT C13 4 C11 C15 H131 H132 CONECT C15 4 C13 N1 H151 H152 CONECT N1 3 C1 C15 C18 CONECT C18 4 C7 N1 H181 H182 CONECT C10 3 C12 C19 H10 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C11 C14 C17 CONECT C17 3 C16 C19 H17 CONECT C19 3 C10 C17 H19 CONECT O1 1 S CONECT N2 3 S C8 HN2 CONECT C8 4 N2 C9 H81 H82 CONECT C9 3 O3 C8 O4 CONECT O4 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 END HET IN7 48 HETNAM IN7 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACET HETNAM 2 IN7 IC ACID FORMUL IN7 C19 H22 N2 O4 S1 RESIDUE IN8 46 CONECT C1 3 S1 N1 N3 CONECT C2 3 S1 N2 S2 CONECT C3 3 N3 O1 C4 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C12 3 O2 O3 N4 CONECT C13 4 O2 C17 H131 H132 CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C19 3 C14 C18 H19 CONECT S1 2 C1 C2 CONECT N1 2 C1 N2 CONECT N2 2 C2 N1 CONECT N3 3 C1 C3 HN3 CONECT S2 2 C2 HS2 CONECT O1 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N4 H5 CONECT C6 3 C7 C11 C5 CONECT O2 2 C12 C13 CONECT O3 1 C12 CONECT N4 3 C12 C5 HN4 CONECT C17 3 C13 C16 C18 CONECT C18 3 C19 C17 H18 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HN3 1 N3 CONECT HS2 1 S2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H18 1 C18 END HET IN8 46 HETSYN IN8 PNU-141803 HETNAM IN8 [2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENY HETNAM 2 IN8 L-ETHYL]-CARBAMIC ACID BENZYL ESTER FORMUL IN8 C19 H18 N4 O3 S2 RESIDUE IN9 37 CONECT C1 3 S1 N1 N3 CONECT C2 3 S1 N2 S2 CONECT C3 3 N3 O1 N4 CONECT C7 4 C9 C5 H71 H72 CONECT C8 3 C9 C13 F8 CONECT C9 3 C7 C8 C10 CONECT C10 3 C9 C11 F10 CONECT C11 3 C10 C12 F11 CONECT C12 3 C11 C13 F12 CONECT C13 3 C8 C12 F13 CONECT C14 4 N5 H141 H142 H143 CONECT S1 2 C1 C2 CONECT N1 2 C1 N2 CONECT N2 2 C2 N1 CONECT N3 3 C1 C3 HN3 CONECT S2 2 C2 HS2 CONECT O1 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 C7 N4 C6 H5 CONECT C6 3 C5 O2 N5 CONECT O2 1 C6 CONECT N5 3 C14 C6 HN5 CONECT F10 1 C10 CONECT F11 1 C11 CONECT F12 1 C12 CONECT F13 1 C13 CONECT F8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN3 1 N3 CONECT HS2 1 S2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HN5 1 N5 END HET IN9 37 HETSYN IN9 PNU-142372 HETNAM IN9 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHY HETNAM 2 IN9 L-3-PENTAFLUOROPHENYL-PROPIONAMIDE FORMUL IN9 C13 H10 F5 N5 O2 S2 RESIDUE INA 82 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N20 CONECT O10 1 C9 CONECT C11 4 C12 C16 N20 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 N19 HN8 CONECT N19 3 N18 C21 HN9 CONECT N20 3 C9 C11 HN0 CONECT C21 3 N19 O22 N41 CONECT O22 1 C21 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C29 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 4 C26 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 3 O30 O32 N42 CONECT O32 1 C31 CONECT C33 4 C34 C38 N42 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 C37 H35 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 3 C33 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 N41 HN4 CONECT N41 3 C21 N40 HN1 CONECT N42 3 C31 C33 HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN8 1 N18 CONECT HN9 1 N19 CONECT HN0 1 N20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HN4 1 N40 CONECT HN1 1 N41 CONECT HN2 1 N42 END HET INA 82 HETNAM INA 1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE FORMUL INA C29 H40 N6 O7 RESIDUE INB 89 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' O3' H3'1 H3'2 CONECT O1' 2 C1' C1 CONECT O3' 2 C3' P CONECT N2' 3 C2' C' HN2' CONECT C' 3 N2' O' CM' CONECT O' 1 C' CONECT CM' 4 C' HM'1 HM'2 HM'3 CONECT P 4 O3' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P C1B CONECT C1B 4 O3P C2B H1A1 H1A2 CONECT C2B 4 C1B S H2'1 H2'2 CONECT S 2 C2B CMB CONECT CMB 4 S HMA1 HMA2 HMA3 CONECT C1 4 O1' C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HN2' 1 N2' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT HOP2 1 O2P CONECT H1A1 1 C1B CONECT H1A2 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT HMA1 1 CMB CONECT HMA2 1 CMB CONECT HMA3 1 CMB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET INB 89 HETNAM INB 1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-GLYCEROL-3-PHOSPHOET HETNAM 2 INB HYLMETHYL SULFIDE FORMUL INB C26 H54 N1 O6 P1 S1 RESIDUE INC 31 CONECT CA1 4 C1 HA11 HA12 HA13 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 OH2 CA2 CONECT OH2 2 N2 HO2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 HD21 HD22 HD23 CONECT C2 3 CA2 O2 O3 CONECT O2 1 C2 CONECT O3 2 C2 C3 CONECT C3 4 O3 H31 H32 H33 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HO2 1 OH2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET INC 31 HETNAM INC 2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL HETNAM 2 INC ESTER FORMUL INC C9 H17 N1 O4 RESIDUE IND 16 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET IND 16 HETNAM IND INDOLE FORMUL IND C8 H7 N1 RESIDUE INE 17 CONECT N1 3 N2 C8 H11 CONECT N2 2 N1 C3 CONECT C3 3 N2 C9 BR CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 N10 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT N10 3 C7 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT BR 1 C3 CONECT H11 1 N1 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 END HET INE 17 HETNAM INE 3-BROMO-7-NITROINDAZOLE FORMUL INE C7 H4 Br1 N3 O2 RESIDUE INF 28 CONECT N 3 CA C1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT C1 3 N N2 O1 CONECT N2 3 C1 O2 H2N CONECT O1 1 C1 CONECT O2 2 N2 H2O CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT CONECT H2N 1 N2 CONECT H2O 1 O2 END HET INF 28 HETNAM INF D-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE FORMUL INF C10 H12 N2 O4 RESIDUE ING 27 CONECT N 3 CA C1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD1 CD2 CONECT CB 4 CA CG HB1 HB2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT C1 3 N N1 O1 CONECT N1 3 C1 HN11 HN12 CONECT O1 1 C1 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT CONECT HN11 1 N1 CONECT HN12 1 N1 END HET ING 27 HETNAM ING D-[(AMINO)CARBONYL]PHENYLALANINE FORMUL ING C10 H12 N2 O3 RESIDUE INH 70 CONECT C1 4 C2 H36 H37 H38 CONECT C2 4 C1 C3 N6 H39 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT N6 3 C2 C7 H40 CONECT C7 4 N6 C8 C16 H41 CONECT C8 4 C7 C9 H42 H43 CONECT C9 4 C8 C10 H44 H45 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H46 CONECT C12 3 C11 C13 H47 CONECT C13 3 C12 C14 H48 CONECT C14 3 C13 C15 H49 CONECT C15 3 C10 C14 H50 CONECT C16 3 C7 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H51 CONECT C19 4 N18 C20 C27 H52 CONECT C20 4 C19 C21 H53 H54 CONECT C21 4 C20 C22 H55 H56 CONECT C22 4 C21 N23 H57 H58 CONECT N23 3 C22 C24 H59 CONECT C24 3 N23 N25 N26 CONECT N25 3 C24 H60 H61 CONECT N26 3 C24 H62 H63 CONECT C27 3 C19 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H64 CONECT C30 3 N29 C31 C35 CONECT C31 3 C30 C32 H65 CONECT C32 3 C31 C33 H66 CONECT C33 3 C32 C34 H67 CONECT C34 3 C33 C35 H68 CONECT C35 3 C30 C34 H69 CONECT H36 1 C1 CONECT H37 1 C1 CONECT H38 1 C1 CONECT H39 1 C2 CONECT HO5 1 O5 CONECT H40 1 N6 CONECT H41 1 C7 CONECT H42 1 C8 CONECT H43 1 C8 CONECT H44 1 C9 CONECT H45 1 C9 CONECT H46 1 C11 CONECT H47 1 C12 CONECT H48 1 C13 CONECT H49 1 C14 CONECT H50 1 C15 CONECT H51 1 N18 CONECT H52 1 C19 CONECT H53 1 C20 CONECT H54 1 C20 CONECT H55 1 C21 CONECT H56 1 C21 CONECT H57 1 C22 CONECT H58 1 C22 CONECT H59 1 N23 CONECT H60 1 N25 CONECT H61 1 N25 CONECT H62 1 N26 CONECT H63 1 N26 CONECT H64 1 N29 CONECT H65 1 C31 CONECT H66 1 C32 CONECT H67 1 C33 CONECT H68 1 C34 CONECT H69 1 C35 END HET INH 70 HETNAM INH N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-A HETNAM 2 INH RGININE-N-PHENYLAMIDE FORMUL INH C25 H35 N6 O4 1+ RESIDUE INI 35 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 O51 O52 CONECT O51 1 N5 CONECT O52 1 N5 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO1 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO2 CONECT C12 4 C11 O12 H121 H122 CONECT O12 2 C12 HO3 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO1 1 O10 CONECT H11 1 C11 CONECT HO2 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO3 1 O12 END HET INI 35 HETNAM INI 5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE FORMUL INI C9 H14 N4 O8 RESIDUE INJ 53 CONECT N1 2 C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 2 C2 HO2 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 C13 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 O9 C10 H91 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H101 CONECT O10 2 C10 HO1O CONECT C11 4 C10 O11 C12 H111 CONECT O11 2 C11 HO11 CONECT C12 4 C11 O12 H121 H122 CONECT O12 2 C12 HO12 CONECT C13 4 C5 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 P H171 H172 CONECT P 4 C17 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT HO9 1 O9 CONECT H101 1 C10 CONECT HO1O 1 O10 CONECT H111 1 C11 CONECT HO11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO12 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET INJ 53 HETNAM INJ 5-(6-D-RIBITYLAMINO-2,4-DIHYDROXYPYRIMIDIN-5-YL)-1-PENT HETNAM 2 INJ YL-PHOSPHONIC ACID FORMUL INJ C14 H26 N3 O9 P1 RESIDUE INK 32 CONECT P 4 CL C1 O1 O2 CONECT CL 1 P CONECT C1 4 P HC11 HC12 HC13 CONECT O1 1 P CONECT O2 2 P C2 CONECT C2 4 O2 C3 C5 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 HC41 HC42 HC43 CONECT C5 4 C2 O3 HC51 HC52 CONECT O3 2 C5 C10 CONECT C6 3 C7 C11 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 O3 C9 C11 CONECT C11 3 C6 C10 H11 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H11 1 C11 END HET INK 32 HETNAM INK (RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACI HETNAM 2 INK D CHLORIDE FORMUL INK C11 H16 Cl1 O3 P1 RESIDUE INL 51 CONECT S1 4 O2 O3 N4 C5 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 HN41 HN42 CONECT C5 3 S1 C6 S9 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 S9 S13 CONECT S9 2 C5 C8 CONECT C10 3 C7 C11 H101 CONECT C11 3 C10 N12 C16 CONECT N12 3 C11 S13 C24 CONECT S13 4 C8 N12 O14 O15 CONECT O14 1 S13 CONECT O15 1 S13 CONECT C16 4 C11 N22 H161 H162 CONECT C17 4 C18 N22 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C16 C17 C21 CONECT C23 3 C24 C28 H231 CONECT C24 3 N12 C23 C25 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C23 C27 O29 CONECT O29 2 C28 C30 CONECT C30 4 O29 H301 H302 H303 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H61 1 C6 CONECT H101 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET INL 51 HETSYN INL AL-6629, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, HETSYN 2 INL 2-(3-METHOXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE] HETNAM INL 6-[N-(3-METHOXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THI HETNAM 2 INL ENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE FORMUL INL C18 H21 N3 O6 S3 RESIDUE INM 36 CONECT N01 3 C02 S03 C08 CONECT C02 3 N01 C06 HC21 CONECT S03 4 N01 O04 O05 C15 CONECT O04 1 S03 CONECT O05 1 S03 CONECT C06 3 C02 N07 C14 CONECT N07 3 C06 H71 H72 CONECT C08 4 N01 C09 H81 H82 CONECT C09 4 C08 C10 H91 H92 CONECT C10 4 C09 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 H121 H122 H123 CONECT C13 3 C14 C17 H131 CONECT C14 3 C06 C13 C15 CONECT C15 3 S03 C14 S16 CONECT S16 2 C15 C17 CONECT C17 3 C13 S16 S18 CONECT S18 4 C17 N19 O20 O21 CONECT N19 3 S18 H191 H192 CONECT O20 1 S18 CONECT O21 1 S18 CONECT HC21 1 C02 CONECT H71 1 N07 CONECT H72 1 N07 CONECT H81 1 C08 CONECT H82 1 C08 CONECT H91 1 C09 CONECT H92 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H191 1 N19 CONECT H192 1 N19 END HET INM 36 HETSYN INM AL-8520, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, HETSYN 2 INM 4-AMINO-3,4-DIHYDRO-2-(3-METHOXYPROPYL)-, 1,1-DIOXIDE,( HETSYN 3 INM R)] HETNAM INM 4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]TH HETNAM 2 INM IAZINE 1,1-DIOXIDE]-SULFONAMIDE FORMUL INM C10 H15 N3 O5 S3 RESIDUE INN 66 CONECT C0 4 C CA H01 H02 CONECT C 3 C0 O N CONECT O 1 C CONECT N 3 C O4 HN CONECT O4 2 N HO4 CONECT C4 3 O1 CA N1 CONECT O1 1 C4 CONECT CA 4 C0 C4 CB HA CONECT CB 4 CA C1 HB1 HB2 CONECT C1 4 CB C2 C3 H1 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 C1 H31 H32 H33 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C10 H5 CONECT C6 4 C5 C7 C8 C9 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT C10 3 C5 O2 N2 CONECT O2 1 C10 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C13 C12 H11 CONECT C13 3 C11 O3 N3 CONECT O3 1 C13 CONECT C12 4 C11 H121 H122 H123 CONECT N4 3 C15 HN41 HN42 CONECT C15 4 N4 C14 H151 H152 CONECT C14 4 C15 N3 H141 H142 CONECT N3 3 C13 C14 HN3 CONECT H01 1 C0 CONECT H02 1 C0 CONECT HN 1 N CONECT HO4 1 O4 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN3 1 N3 END HET INN 66 HETNAM INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentano HETNAM 2 INN yl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide FORMUL INN C19 H37 N5 O5 RESIDUE INO 16 CONECT N1 3 C2 C6 O4 CONECT C2 3 N1 C3 O3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C4 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT O3 2 C2 HO3 CONECT O4 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET INO 16 HETNAM INO 2-HYDROXYISONICOTINIC ACID N-OXIDE FORMUL INO C6 H5 N1 O4 RESIDUE INP 85 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 HN1 CONECT C12 4 N11 C13 C19 H12 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 C16 CONECT C15 4 N14 C18 H151 H152 CONECT C16 4 N14 C17 H161 H162 CONECT C17 3 C16 C18 O42 CONECT C18 4 C15 C17 N23 H18 CONECT C19 4 C12 C20 H191 H192 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT N23 3 C18 C24 HN2 CONECT C24 3 N23 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C27 N31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT N31 3 C26 C32 HN3 CONECT C32 3 N31 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 N39 H38 CONECT N39 2 C38 C40 CONECT C40 3 N39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT O42 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN2 1 N23 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN3 1 N31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 END HET INP 85 HETSYN INP PYRROLIDINONE HETNAM INP 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[( HETNAM 2 INP 2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPE HETNAM 3 INP NT/NYL]-3-PYRROLIDINONE/N FORMUL INP C31 H43 N5 O6 RESIDUE INQ 48 CONECT S01 4 O02 N03 C04 O29 CONECT O02 1 S01 CONECT N03 3 S01 H031 H032 CONECT C04 3 S01 C05 S08 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 C09 CONECT C07 3 C06 S08 S12 CONECT S08 2 C04 C07 CONECT C09 3 C06 C10 H091 CONECT C10 3 C09 N11 C15 CONECT N11 3 C10 S12 C23 CONECT S12 4 C07 N11 O13 O14 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C15 4 C10 N21 H151 H152 CONECT C16 4 C17 N21 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C15 C16 C20 CONECT C22 3 C23 C27 H221 CONECT C23 3 N11 C22 C24 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C22 C26 O28 CONECT O28 2 C27 H281 CONECT O29 1 S01 CONECT H031 1 N03 CONECT H032 1 N03 CONECT H051 1 C05 CONECT H091 1 C09 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 O28 END HET INQ 48 HETSYN INQ AL-6619, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, HETSYN 2 INQ 2-(3-HYDROXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE] HETNAM INQ 6-[N-(3-HYDROXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THI HETNAM 2 INQ ENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE FORMUL INQ C17 H19 N3 O6 S3 RESIDUE INR 34 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 C8 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C1 C9 H7 CONECT C3 3 C2 C4 HC3 CONECT C8 3 C2 O10 C9 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C6 C4 HC5 CONECT O10 1 C8 CONECT C9 3 N7 C8 C11 CONECT C11 3 C9 C12 C15 CONECT C12 3 C11 O13 N14 CONECT C15 3 C11 C16 C20 CONECT O13 1 C12 CONECT N14 3 C12 C16 H14 CONECT C16 3 C15 N14 C17 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 S21 CONECT C18 3 C19 C17 H18 CONECT S21 4 C19 O24 O23 O22 CONECT C17 3 C16 C18 H17 CONECT O24 2 S21 H24 CONECT O23 1 S21 CONECT O22 1 S21 CONECT HC6 1 C6 CONECT H7 1 N7 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT H14 1 N14 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H24 1 O24 END HET INR 34 HETSYN INR INDIRUBIN-5-SULPHONATE HETNAM INR 2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFON HETNAM 2 INR IC ACID FORMUL INR C16 H10 N2 O5 S1 RESIDUE INS 24 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET INS 24 HETSYN INS MYO-INOSITOL HETNAM INS 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE FORMUL INS C6 H12 O6 RESIDUE INT 66 CONECT C1 4 C2 C3 N1 H1 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 HO1 CONECT C3 4 C1 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT N1 3 C1 C11 HN1 CONECT C10 4 C11 C12 N2 H10 CONECT C11 3 N1 C10 O2 CONECT O2 1 C11 CONECT C12 4 C10 CG1 CG2 H12 CONECT CG1 4 C12 HG11 HG12 HG13 CONECT CG2 4 C12 HG21 HG22 HG23 CONECT N2 3 C10 C19 HN2 CONECT C19 3 N2 O4 C18 CONECT O4 1 C19 CONECT C18 4 C19 C20 N4 H18 CONECT C20 4 C18 H201 H202 H203 CONECT N4 3 C18 C31 HN4 CONECT C31 3 N4 O8 O9 CONECT O8 1 C31 CONECT O9 2 C31 CA CONECT CA 4 O9 C HA1 HA2 CONECT C 3 CA C13 C17 CONECT C13 3 C C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C C16 H17 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN4 1 N4 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET INT 66 HETSYN INT TL-3-093 HETNAM INT [[PHENYLMETHYLOXY-CARBONYL]-ALANINYL]-VALINYL-[PHENYL-1 HETNAM 2 INT -HYDROXYPROP-2-YL]-AMINE FORMUL INT C25 H33 N3 O5 RESIDUE INU 63 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT CA4 3 OA3 CA5 CD1 CONECT CA5 3 CA4 CA6 CD6 CONECT CA6 3 CA CA5 OA6 CONECT OA6 2 CA6 HO6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 N CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 CG4 HG2 CONECT CG3 4 CG2 CG4 HG31 HG32 CONECT CG4 4 CG2 CG3 HG41 HG42 CONECT CD1 4 CA4 CD2 HD11 HD12 CONECT CD2 4 CD1 CD3 HD21 HD22 CONECT CD3 4 CD2 CD4 HD31 HD32 CONECT CD4 4 CD3 CD5 HD41 HD42 CONECT CD5 4 CD4 CD6 HD51 HD52 CONECT CD6 4 CA5 CD5 HD61 HD62 CONECT N 3 CB5 S HN CONECT S 4 N O1 O2 CE1 CONECT O1 1 S CONECT O2 1 S CONECT CE1 3 S CE2 CE6 CONECT CE2 3 CE1 CE3 HE2 CONECT CE3 3 CE2 CE4 HE3 CONECT CE4 3 CE3 CE5 HE4 CONECT CE5 3 CE4 CE6 HE5 CONECT CE6 3 CE1 CE5 HE6 CONECT HO6 1 OA6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG41 1 CG4 CONECT HG42 1 CG4 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HN 1 N CONECT HE2 1 CE2 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HE5 1 CE5 CONECT HE6 1 CE6 END HET INU 63 HETNAM INU N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOO HETNAM 2 INU CTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE FORMUL INU C27 H29 N1 O5 S1 RESIDUE INV 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 F21 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT F21 1 C18 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H201 1 C20 END HET INV 34 HETNAM INV 4-(AMINOSULFONYL)-N-[(4-FLUOROPHENYL)METHYL]-BENZAMIDE FORMUL INV C14 H13 F1 N2 O3 S1 RESIDUE INW 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 F22 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 F21 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT F21 1 C18 CONECT F22 1 C16 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H201 1 C20 END HET INW 34 HETNAM INW 4-(AMINOSULFONYL)-N-[(2,4-DIFLUOROPHENYL)METHYL]-BENZAM HETNAM 2 INW IDE FORMUL INW C14 H12 F2 N2 O3 S1 RESIDUE INX 80 CONECT C1 3 C2 C6 O9 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 C27 CONECT C7 4 C4 C8 HC71 HC72 CONECT C8 4 C7 N10 C11 HC8 CONECT O9 2 C1 C23 CONECT N10 3 C8 C12 HN10 CONECT C11 3 C8 N13 O14 CONECT C12 3 N10 O20 C21 CONECT N13 3 C11 C15 HN13 CONECT O14 1 C11 CONECT C15 4 N13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O20 1 C12 CONECT C21 4 C12 N22 C30 HC21 CONECT N22 3 C21 C37 HN22 CONECT C23 4 O9 C24 H231 H232 CONECT C24 3 C23 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 HO26 CONECT C27 3 C6 O28 O29 CONECT O28 2 C27 HO28 CONECT O29 1 C27 CONECT C30 4 C21 C31 H301 H302 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 HC32 CONECT C33 3 C32 C34 HC33 CONECT C34 3 C33 C35 HC34 CONECT C35 3 C34 C36 HC35 CONECT C36 3 C31 C35 HC36 CONECT C37 3 N22 C38 O43 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 3 C39 O41 O42 CONECT O41 2 C40 HO41 CONECT O42 1 C40 CONECT O43 1 C37 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HN10 1 N10 CONECT HN13 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC21 1 C21 CONECT HN22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO26 1 O26 CONECT HO28 1 O28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HC32 1 C32 CONECT HC33 1 C33 CONECT HC34 1 C34 CONECT HC35 1 C35 CONECT HC36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HO41 1 O41 END HET INX 80 HETNAM INX 2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPAN HETNAM 2 INX OYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMI HETNAM 3 INX NO)PROPYL]BENZOIC ACID FORMUL INX C30 H37 N3 O10 RESIDUE INY 38 CONECT CL1 1 C1 CONECT C1 3 CL1 C2A C2B CONECT C2A 3 C1 C3A H2A CONECT C3A 3 C2A C4 H3A CONECT C4 3 C3A C3B C5 CONECT C3B 3 C4 C2B H3B CONECT C2B 3 C1 C3B H2B CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 H61 H62 H63 CONECT N1 3 C5 C7 H99 CONECT C7 3 N1 O1 C8 CONECT O1 1 C7 CONECT C8 4 C7 C9A C9B C17 CONECT C9A 4 C8 CL15 CL16 C9B CONECT CL15 1 C9A CONECT CL16 1 C9A CONECT C9B 4 C8 C9A C12 H9B CONECT C 4 C17 H1 H2 H3 CONECT C17 4 C8 C H171 H172 CONECT C12 4 C9B H121 H122 H123 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H99 1 N1 CONECT H9B 1 C9B CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H171 1 C17 CONECT H172 1 C17 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET INY 38 HETNAM INY CARPROPAMIDE FORMUL INY C15 H18 Cl3 N1 O1 RESIDUE INZ 72 CONECT C1 3 O2 O3 C10 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C4 3 C5 C9 O13 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C4 C8 HC9 CONECT C10 4 C1 O13 C14 HC10 CONECT C11 4 C7 C12 H111 H112 CONECT C12 4 C11 N17 C18 HC12 CONECT O13 2 C4 C10 CONECT C14 3 C10 O15 O16 CONECT O15 2 C14 HO15 CONECT O16 1 C14 CONECT N17 3 C12 C19 HN17 CONECT C18 3 C12 N20 O21 CONECT C19 3 N17 O27 N28 CONECT N20 3 C18 C22 HN20 CONECT O21 1 C18 CONECT C22 4 N20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT O27 1 C19 CONECT N28 3 C19 C29 HN28 CONECT C29 4 N28 C30 C31 HC29 CONECT C30 4 C29 C34 H301 H302 CONECT C31 3 C29 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 HO33 CONECT C34 3 C30 C35 C39 CONECT C35 3 C34 C36 HC35 CONECT C36 3 C35 C37 HC36 CONECT C37 3 C36 C38 HC37 CONECT C38 3 C37 C39 HC38 CONECT C39 3 C34 C38 HC39 CONECT HO2 1 O2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC12 1 C12 CONECT HO15 1 O15 CONECT HN17 1 N17 CONECT HN20 1 N20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN28 1 N28 CONECT HC29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HO33 1 O33 CONECT HC35 1 C35 CONECT HC36 1 C36 CONECT HC37 1 C37 CONECT HC38 1 C38 CONECT HC39 1 C39 END HET INZ 72 HETNAM INZ 2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CAR HETNAM 2 INZ BONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONI HETNAM 3 INZ C ACID FORMUL INZ C27 H33 N3 O9 RESIDUE IO3 28 CONECT I1 1 C2 CONECT I2 1 C4 CONECT I3 1 C6 CONECT O1 2 C5 H1 CONECT O2 1 C9 CONECT O3 2 C9 H2 CONECT C1 3 C2 C6 C7 CONECT C2 3 I1 C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 I2 C3 C5 CONECT C5 3 O1 C4 C6 CONECT C6 3 I3 C1 C5 CONECT C7 4 C1 C8 H4 H5 CONECT C8 4 C7 C9 C10 H6 CONECT C9 3 O2 O3 C8 CONECT C10 4 C8 C11 H7 H8 CONECT C11 4 C10 H9 H10 H11 CONECT H1 1 O1 CONECT H2 1 O3 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C11 END HET IO3 28 HETNAM IO3 IOPHENOXIC ACID FORMUL IO3 C11 H11 I3 O3 RESIDUE IOA 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 F22 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 F21 CONECT F21 1 C20 CONECT F22 1 C17 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 END HET IOA 34 HETNAM IOA 4-(AMINOSULFONYL)-N-[(2,5-DIFLUOROPHENYL)METHYL]-BENZAM HETNAM 2 IOA IDE FORMUL IOA C14 H12 F2 N2 O3 S1 RESIDUE IOB 16 CONECT CG 3 CD2 CD1 CB CONECT CD2 3 CG CE2 HD2 CONECT CD1 3 CG CE1 HD1 CONECT CE2 3 CD2 CZ HE2 CONECT CE1 3 CD1 CZ I CONECT CZ 3 CE2 CE1 HZ CONECT I 1 CE1 CONECT O 2 CB H CONECT CB 4 CG O HB2 HB1 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H 1 O CONECT HB2 1 CB CONECT HB1 1 CB END HET IOB 16 HETNAM IOB 3-IODO-BENZYL ALCOHOL FORMUL IOB C7 H7 I1 O1 RESIDUE IOC 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 F22 CONECT C17 3 C16 C18 F23 CONECT C18 3 C17 C19 F21 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT F21 1 C18 CONECT F22 1 C16 CONECT F23 1 C17 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H191 1 C19 CONECT H201 1 C20 END HET IOC 34 HETNAM IOC 4-(AMINOSULFONYL)-N-[(2,3,4-TRIFLUOROPHENYL)METHYL]-BEN HETNAM 2 IOC ZAMIDE FORMUL IOC C14 H11 F3 N2 O3 S1 RESIDUE IOD 1 END HET IOD 1 HETNAM IOD IODIDE ION FORMUL IOD I1 1- RESIDUE IOE 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 F23 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 F22 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 F21 CONECT F21 1 C20 CONECT F22 1 C18 CONECT F23 1 C16 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H171 1 C17 CONECT H191 1 C19 END HET IOE 34 HETNAM IOE 4-(AMINOSULFONYL)-N-[(2,4,6-TRIFLUOROPHENYL)METHYL]-BEN HETNAM 2 IOE ZAMIDE FORMUL IOE C14 H11 F3 N2 O3 S1 RESIDUE IOF 34 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 S11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H091 CONECT C10 4 N09 C15 H101 H102 CONECT S11 4 C03 NP2 O13 O14 CONECT NP2 3 S11 HP21 HP22 CONECT O13 1 S11 CONECT O14 1 S11 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 F21 CONECT C18 3 C17 C19 F22 CONECT C19 3 C18 C20 F23 CONECT C20 3 C15 C19 H201 CONECT F21 1 C17 CONECT F22 1 C18 CONECT F23 1 C19 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H161 1 C16 CONECT H201 1 C20 END HET IOF 34 HETNAM IOF 4-(AMINOSULFONYL)-N-[(3,4,5-TRIFLUOROPHENYL)METHYL]-BEN HETNAM 2 IOF ZAMIDE FORMUL IOF C14 H11 F3 N2 O3 S1 RESIDUE IOG 78 CONECT C1 3 C2 C7 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O5 C6 CONECT O5 2 C4 HO5 CONECT C6 3 C4 C7 H6 CONECT C7 3 C1 C6 H7 CONECT C8 4 C1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 N12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT N12 3 C10 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 3 C15 C17 C24 CONECT C17 3 C16 N18 C25 CONECT N18 3 C17 C19 HN18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O31 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C16 C19 C23 CONECT C25 3 C17 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O31 2 C21 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C33 C35 C39 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 N34 C38 H391 H392 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 END HET IOG 78 HETNAM IOG N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-[2-PHENYL HETNAM 2 IOG -6-(2-PIPERIDIN-1-YLETHOXY)-1H-INDOL-3-YL]ACETAMIDE FORMUL IOG C33 H39 N3 O3 RESIDUE IOH 12 CONECT CA 4 CB1 CB2 O HA CONECT CB1 4 CA HB11 HB12 HB13 CONECT CB2 4 CA HB21 HB22 HB23 CONECT O 2 CA H CONECT HA 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT H 1 O END HET IOH 12 HETNAM IOH 2-PROPANOL, ISOPROPANOL FORMUL IOH C3 H8 O1 RESIDUE IOK 56 CONECT C1 3 C2 C7 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O5 C6 CONECT O5 2 C4 HO5 CONECT C6 3 C4 C7 H6 CONECT C7 3 C1 C6 H7 CONECT C8 4 C1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 N12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT N12 3 C10 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 3 C15 C17 C24 CONECT C17 3 C16 N18 C25 CONECT N18 3 C17 C19 HN18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C16 C19 C23 CONECT C25 3 C17 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET IOK 56 HETNAM IOK N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL HETNAM 2 IOK -1H-INDOL-3-YL)ACETAMIDE FORMUL IOK C26 H26 N2 O2 RESIDUE IOL 13 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 I1 CONECT I1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET IOL 13 HETNAM IOL 4-IODOPHENOL FORMUL IOL C6 H5 I1 O1 RESIDUE IOM 20 CONECT NA 3 CA HNA1 HNA2 CONECT CA 4 NA NB NC HCA CONECT NB 3 CA HNB1 HNB2 CONECT NC 3 CA CB CC CONECT CB 4 NC HCB1 HCB2 HCB3 CONECT CC 4 NC CD HCC1 HCC2 CONECT CD 3 CC O1 O2 CONECT O1 1 CD CONECT O2 2 CD HO2 CONECT HNA1 1 NA CONECT HNA2 1 NA CONECT HCA 1 CA CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCB3 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HO2 1 O2 END HET IOM 20 HETNAM IOM (DIAMINOMETHYL-METHYL-AMINO)-ACETIC ACID FORMUL IOM C4 H11 N3 O2 RESIDUE ION 39 CONECT C1 4 C2 C12 H11 H12 CONECT C2 4 C1 C3 C8 C9 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C2 C7 C10 CONECT C9 4 C2 H91 H92 H93 CONECT C10 3 C8 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C1 C11 C13 H121 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 H151 H152 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET ION 39 HETSYN ION 6-ISOPROPENYL-4,4A-DIMETHYL-1,2,3,4,4A,5,6,7-OCTAHYDRO- HETSYN 2 ION NAPHTHALENE HETNAM ION ARISTOLOCHENE FORMUL ION C15 H24 RESIDUE IOP 25 CONECT C1' 3 O1 O2 C2' CONECT O1 1 C1' CONECT O2 2 C1' HO2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C3 H3'1 H3'2 CONECT N1 3 C2 C7A HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C3' C2 C3A CONECT C3A 3 C3 C4 C7A CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7A H7 CONECT C7A 3 N1 C3A C7 CONECT HO2 1 O2 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET IOP 25 HETNAM IOP INDOLYLPROPIONIC ACID FORMUL IOP C11 H11 N1 O2 RESIDUE IOR 32 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB3 HB2 CONECT CG 4 CB CD HG3 HG2 CONECT CD 4 CG NE HD3 HD2 CONECT NE 3 CD C1 HE CONECT C1 3 NE N5 N2 CONECT N5 2 C1 C4 CONECT N2 3 C1 C3 H5 CONECT C4 3 N5 O4 C3 CONECT O4 1 C4 CONECT C3 4 N2 C4 C6 H3 CONECT C6 4 C3 H63 H61 H62 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB3 1 CB CONECT HB2 1 CB CONECT HG3 1 CG CONECT HG2 1 CG CONECT HD3 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT H5 1 N2 CONECT H3 1 C3 CONECT H63 1 C6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET IOR 32 HETNAM IOR N~5~-[(5R)-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl] HETNAM 2 IOR -L-ornithine FORMUL IOR C9 H16 N4 O3 RESIDUE IOS 21 CONECT O1 2 C2 S CONECT N1 3 C1 C8 H1 CONECT C1 3 N1 C2 HA CONECT C2 3 O1 C1 C3 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C3 C7 CONECT S 4 O1 O2 O3 O4 CONECT O2 1 S CONECT O3 1 S CONECT O4 2 S HB CONECT H1 1 N1 CONECT HA 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HB 1 O4 END HET IOS 21 HETNAM IOS 3-SULFOOXY-1H-INDOLE FORMUL IOS C8 H7 N1 O4 S1 RESIDUE IOT 66 CONECT PA 4 O1A O2A O5' OX2 CONECT O1A 1 PA CONECT O2A 2 PA HO2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CX 4 CW NX HCX1 HCX2 CONECT CW 3 CX OX1 OX2 CONECT OX1 1 CW CONECT OX2 2 PA CW CONECT NX 3 CX CA HNX CONECT CA 4 NX CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O OX3 CONECT O 1 C CONECT OX3 2 C HX3 CONECT HO2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT HCX1 1 CX CONECT HCX2 1 CX CONECT HNX 1 NX CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HX3 1 OX3 END HET IOT 66 HETNAM IOT ARGININE-N-METHYLCARBONYL PHOSPHORIC ACID 5'-ADENOSINE HETNAM 2 IOT ESTER FORMUL IOT C18 H28 N9 O10 P1 RESIDUE IOX 19 CONECT C 4 S C1 H HA CONECT S 4 C O1S O2S O3S CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1S 2 S HO1S CONECT O2S 1 S CONECT O3S 1 S CONECT H 1 C CONECT HA 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1S 1 O1S END HET IOX 19 HETNAM IOX phenylmethanesulfonic acid FORMUL IOX C7 H8 O3 S1 RESIDUE IOY 23 CONECT CG 3 CD1 CD2 CB CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 I1 CE2 CONECT I1 1 CZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT CB 4 CG CA HB3 HB2 CONECT N 3 CA H H2 CONECT C 3 OXT O CA CONECT OXT 2 C HO CONECT O 1 C CONECT CA 4 CB N C HA CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB3 1 CB CONECT HB2 1 CB CONECT H 1 N CONECT H2 1 N CONECT HO 1 OXT CONECT HA 1 CA END HET IOY 23 HETSYN IOY 4-IODOPHENYLALANINE HETNAM IOY P-IODO-D-PHENYLALANINE FORMUL IOY C9 H10 I1 N1 O2 RESIDUE IP0 22 CONECT C8 4 C7 H8 H8A H8B CONECT C7 4 C8 C9 C2 H7 CONECT C9 4 C7 H9 H9A H9B CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O1 CONECT O1 2 C1 HO1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 END HET IP0 22 HETNAM IP0 2-(1-methylethyl)phenol FORMUL IP0 C9 H12 O1 RESIDUE IP1 45 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C7 H42A H41 CONECT C7 4 C4 C10 H72 H71 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H142 H141 CONECT O15 1 C10 CONECT C16 4 C12 S17 N29 H16 CONECT S17 2 C16 C32 CONECT O18 1 C13 CONECT O19 2 C1 H19 CONECT O20 1 C1 CONECT N29 3 C13 C16 C30 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 S17 C30 C33 C37 CONECT C33 4 C32 H333 H332 H331 CONECT C37 4 C32 H373 H372 H371 CONECT O42 2 C31 H42 CONECT O43 1 C31 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42A 1 C4 CONECT H41 1 C4 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H142 1 N14 CONECT H141 1 N14 CONECT H16 1 C16 CONECT H19 1 O19 CONECT H30 1 C30 CONECT H333 1 C33 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H373 1 C37 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H42 1 O42 END HET IP1 45 HETNAM IP1 ISOPENICILLIN N FORMUL IP1 C14 H21 N3 O6 S1 RESIDUE IP2 34 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 P5 CONECT O6 2 C6 HO6 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 HO42 CONECT O43 2 P4 HO43 CONECT P5 4 O5 O51 O52 O53 CONECT O51 1 P5 CONECT O52 2 P5 HO52 CONECT O53 2 P5 HO53 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO52 1 O52 CONECT HO53 1 O53 END HET IP2 34 HETNAM IP2 D-MYO-INOSITOL-4,5-BISPHOSPHATE FORMUL IP2 C6 H14 O12 P2 RESIDUE IP3 18 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT O1 2 C1 HO1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HO1 1 O1 END HET IP3 18 HETNAM IP3 1-HYDROXY-3-METHYLBUTANE FORMUL IP3 C5 H12 O1 RESIDUE IP4 22 CONECT N1 3 C2 C5 CM1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 N1 C4 CM2 CM3 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT CM2 4 C5 HM21 HM22 HM23 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET IP4 22 HETNAM IP4 1-METHYL-2-OXY-5,5-DIMETHYL PYRROLIDINE FORMUL IP4 C7 H13 N1 O1 RESIDUE IP5 49 CONECT O16 2 C6 HO16 CONECT C6 4 O16 C1 C5 H6 CONECT C1 4 C6 O11 C2 H1 CONECT O11 2 C1 P1 CONECT P1 4 O11 O41 O31 O21 CONECT O41 2 P1 HO41 CONECT O31 2 P1 HO31 CONECT O21 1 P1 CONECT C5 4 C6 O15 C4 H5 CONECT O15 2 C5 P5 CONECT P5 4 O15 O45 O35 O25 CONECT O45 2 P5 HO45 CONECT O35 2 P5 HO35 CONECT O25 1 P5 CONECT C4 4 C5 O14 C3 H4 CONECT O14 2 C4 P4 CONECT P4 4 O14 O44 O34 O24 CONECT O44 2 P4 HO44 CONECT O34 2 P4 HO34 CONECT O24 1 P4 CONECT C3 4 C4 O13 C2 H3 CONECT O13 2 C3 P3 CONECT P3 4 O13 O43 O33 O23 CONECT O43 2 P3 HO43 CONECT O33 1 P3 CONECT O23 2 P3 HO23 CONECT C2 4 C1 C3 O12 H2 CONECT O12 2 C2 P2 CONECT P2 4 O12 O22 O32 O42 CONECT O22 2 P2 HO22 CONECT O32 1 P2 CONECT O42 2 P2 HO42 CONECT HO16 1 O16 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HO41 1 O41 CONECT HO31 1 O31 CONECT H5 1 C5 CONECT HO45 1 O45 CONECT HO35 1 O35 CONECT H4 1 C4 CONECT HO44 1 O44 CONECT HO34 1 O34 CONECT H3 1 C3 CONECT HO43 1 O43 CONECT HO23 1 O23 CONECT H2 1 C2 CONECT HO22 1 O22 CONECT HO42 1 O42 END HET IP5 49 HETSYN IP5 D-MYO-INS(1,2,3,4,5)P5 HETNAM IP5 (1R,2S,3R,4S,5S,6R)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENT HETNAM 2 IP5 AYL PENTAKIS[DIHYDROGEN (PHOSPHATE)] FORMUL IP5 C6 H17 O21 P5 RESIDUE IP6 42 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 C17 C24 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 H21 CONECT N22 3 C21 C23 HN22 CONECT C23 3 C19 N22 C24 CONECT C24 3 C16 C23 H24 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN22 1 N22 CONECT H24 1 C24 END HET IP6 42 HETNAM IP6 N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE FORMUL IP6 C20 H18 N4 RESIDUE IP7 55 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 C7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C24 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 O16 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 3 C17 C19 N23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT C24 3 C12 C25 C32 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C31 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 H29 CONECT N30 3 C29 C31 HN30 CONECT C31 3 C27 N30 C32 CONECT C32 3 C24 C31 H32 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN30 1 N30 CONECT H32 1 C32 END HET IP7 55 HETNAM IP7 N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]P HETNAM 2 IP7 YRIDINE-2,3-DIAMINE FORMUL IP7 C26 H23 N5 O1 RESIDUE IP8 21 CONECT O 1 P1 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 P1 CONECT P1 4 O O1 O2 O3 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 P1 HO2 CONECT C3 3 C2 C4 C5 CONECT O3 2 P1 HO3 CONECT C4 4 C3 H4 H4A H4B CONECT C5 3 C3 H5 H5A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 END HET IP8 21 HETSYN IP8 3-methylbut-3-en-1-yl dihydrogen phosphate HETNAM IP8 Isopentenyl phosphate FORMUL IP8 C5 H11 O4 P1 RESIDUE IP9 101 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 P3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 P5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 HO2P CONECT O3P 2 P1 C7 CONECT P3 4 O3 O4P O5P O6P CONECT O4P 1 P3 CONECT O5P 2 P3 HO5P CONECT O6P 2 P3 HO6P CONECT P4 4 O4 O7P O8P O9P CONECT O7P 2 P4 HO7P CONECT O8P 2 P4 HO8P CONECT O9P 1 P4 CONECT P5 4 O5 OPF OPG OPH CONECT OPF 2 P5 HOP1 CONECT OPG 1 P5 CONECT OPH 2 P5 HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HO2P 1 O2P CONECT C7 4 O3P C8 H16 H17 CONECT HO5P 1 O5P CONECT HO6P 1 O6P CONECT HO7P 1 O7P CONECT HO8P 1 O8P CONECT HOP1 1 OPF CONECT HOP3 1 OPH CONECT C8 4 C7 C9 O19 H20 CONECT H16 1 C7 CONECT H17 1 C7 CONECT C9 4 C8 O20 H18 H19 CONECT O19 2 C8 C10 CONECT O20 2 C9 C11 CONECT H18 1 C9 CONECT H19 1 C9 CONECT C10 3 O19 O21 C12 CONECT C11 3 O20 C13 O22 CONECT O21 1 C10 CONECT C12 4 C10 C14 H21 H22 CONECT C13 4 C11 C15 H23 H24 CONECT O22 1 C11 CONECT H20 1 C8 CONECT C14 4 C12 H25 H26 C16 CONECT H21 1 C12 CONECT H22 1 C12 CONECT C15 4 C13 H27 H28 C17 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT C16 4 C14 H29 C18 H30 CONECT H27 1 C15 CONECT H28 1 C15 CONECT C17 4 C15 H31 H32 C19 CONECT H29 1 C16 CONECT C18 4 C16 C20 H33 H34 CONECT H30 1 C16 CONECT H31 1 C17 CONECT H32 1 C17 CONECT C19 4 C17 H35 C21 H36 CONECT C20 4 C18 C22 H37 H38 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C19 CONECT C21 4 C19 H39 H40 C23 CONECT H36 1 C19 CONECT C22 4 C20 H41 H42 C24 CONECT H37 1 C20 CONECT H38 1 C20 CONECT H39 1 C21 CONECT H40 1 C21 CONECT C23 4 C21 C25 H43 H44 CONECT H41 1 C22 CONECT H42 1 C22 CONECT C24 4 C22 H45 H46 H47 CONECT C25 4 C23 H48 H49 H50 CONECT H43 1 C23 CONECT H44 1 C23 CONECT H45 1 C24 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C25 CONECT H49 1 C25 CONECT H50 1 C25 END HET IP9 101 HETSYN IP9 L-a-Phosphatidyl-D-myo-inositol 3,4,5-triphosphate, dio HETSYN 2 IP9 ctanoyl; [(2R)-3-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tr HETSYN 3 IP9 iphosphonooxy-cyclohexyl]oxy-hydroxy-phosphoryl]oxy-2-o HETSYN 4 IP9 ctanoyloxy-propyl] octanoate HETNAM IP9 (2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5- HETNAM 2 IP9 tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]ox HETNAM 3 IP9 y}propane-1,2-diyl dioctanoate FORMUL IP9 C25 H50 O22 P4 RESIDUE IPA 12 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO2 1 O2 END HET IPA 12 HETSYN IPA 2-PROPANOL HETNAM IPA ISOPROPYL ALCOHOL FORMUL IPA C3 H8 O1 RESIDUE IPB 25 CONECT C4 3 C5 C3 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 O CONECT C8 4 C4 C9 C10 H8 CONECT C7 4 C1 H73 H72 H71 CONECT O 2 C3 H CONECT C9 4 C8 H93 H92 H91 CONECT C10 4 C8 H103 H102 H101 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H73 1 C7 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H 1 O CONECT H93 1 C9 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H103 1 C10 CONECT H102 1 C10 CONECT H101 1 C10 END HET IPB 25 HETNAM IPB 5-METHYL-2-(1-METHYLETHYL)PHENOL FORMUL IPB C10 H14 O1 RESIDUE IPC 48 CONECT N1 3 C2 C5 C14 CONECT C2 4 N1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT C5 3 N1 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C10 H131 H132 H133 CONECT C14 3 N1 C15 C18 CONECT C15 3 C14 S16 C19 CONECT S16 2 C15 C17 CONECT C17 3 S16 C18 C22 CONECT C18 3 C14 C17 H18 CONECT C19 3 C15 O20 O21 CONECT O20 2 C19 H20 CONECT O21 1 C19 CONECT C22 3 C17 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H18 1 C18 CONECT H20 1 O20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET IPC 48 HETNAM IPC 3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE-2 HETNAM 2 IPC -CARBOXYLIC ACID FORMUL IPC C22 H21 N1 O3 S1 RESIDUE IPD 27 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT P1 4 O1 O7 O8 O9 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT O7 1 P1 CONECT O8 1 P1 CONECT O9 1 P1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET IPD 27 HETNAM IPD D-MYO-INOSITOL-1-PHOSPHATE FORMUL IPD C6 H11 O9 P1 2- RESIDUE IPE 26 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 PA CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 H41 H42 CONECT C5 4 C3 H51 H52 H53 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H2A 1 O2A CONECT H1B 1 O1B CONECT H3B 1 O3B END HET IPE 26 HETSYN IPE ISOPENTENYL PYROPHOSPHATE HETNAM IPE 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE FORMUL IPE C5 H12 O7 P2 RESIDUE IPF 130 CONECT C1 3 O1 C2 N1 CONECT O1 1 C1 CONECT C2 4 C1 H21 H22A H23A CONECT N1 3 C1 C3 HN1 CONECT C3 4 N1 C4 C13 H3 CONECT C4 4 C3 C5 H41A H42 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 N2 H6 CONECT N2 3 C6 C7 HN2 CONECT C7 3 N2 C8 C12 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C3 O13 N3 CONECT O13 1 C13 CONECT N3 3 C13 C14 HN3 CONECT C14 4 N3 C15 C18 H14 CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 3 C14 O18 N4 CONECT O18 1 C18 CONECT N4 3 C18 C19 HN4 CONECT C19 4 N4 C20 C27 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C19 O27 C32 H1 CONECT O27 2 C27 H27 CONECT N5 3 C28 C31 C37 CONECT C28 4 N5 C29 C32 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 N5 C30 H311 H312 CONECT C32 4 C27 C28 O32 H32 CONECT O32 2 C32 H2 CONECT N6 3 C33 C48 HN6 CONECT C33 4 N6 C34 C37 H33 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 3 N5 C33 O37 CONECT O37 1 C37 CONECT N7 3 C38 C49 HN7 CONECT C38 4 N7 C39 C48 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 3 C39 C41 C43 CONECT C41 3 C40 N8 H41 CONECT N8 3 C41 C42 HN8 CONECT C42 3 N8 C43 C47 CONECT C43 3 C40 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT C48 3 N6 C38 O48 CONECT O48 1 C48 CONECT C49 3 N7 O49 C50 CONECT O49 1 C49 CONECT C50 4 C49 H501 H502 H503 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H23A 1 C2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN4 1 N4 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H1 1 C27 CONECT H27 1 O27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H2 1 O32 CONECT HN6 1 N6 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HN7 1 N7 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H41 1 C41 CONECT HN8 1 N8 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 END HET IPF 130 HETNAM IPF N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-ACETYLTRYPTOPHYLVALYL) HETNAM 2 IPF PYRROLIDIN-2-YL]-1-BENZYL-2,3-DIHYDROXYPROPYL}VALINAMID HETNAM 3 IPF E FORMUL IPF C50 H64 N8 O8 RESIDUE IPG 19 CONECT N 3 CA CN H CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N CG1 CG2 HCN CONECT CG1 4 CN HG11 HG12 HG13 CONECT CG2 4 CN HG21 HG22 HG23 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HCN 1 CN CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET IPG 19 HETNAM IPG N-ISOPROPYL GLYCINE FORMUL IPG C5 H11 N1 O2 RESIDUE IPH 13 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 END HET IPH 13 HETNAM IPH PHENOL FORMUL IPH C6 H6 O1 RESIDUE IPI 22 CONECT P 4 O1 O2 C5 OXT CONECT O1 2 P H1 CONECT O2 1 P CONECT C5 4 P C4 H51C H52C CONECT C4 4 C5 C2 H41C H42C CONECT C2 4 C4 C3 C1 HA CONECT C3 4 C2 H31C H32C H33C CONECT C1 4 C2 H11C H12C H13C CONECT OXT 2 P HXT CONECT HXT 1 OXT CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT HA 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H1 1 O1 END HET IPI 22 HETSYN IPI isoamylphosphonic acid HETNAM IPI 3-methylbutylphosphonic acid FORMUL IPI C5 H13 O3 P1 RESIDUE IPK 58 CONECT OAA 1 CAX CONECT CAB 3 CAC CAD HAB CONECT CAC 3 CAB CAF HAC CONECT CAD 3 CAB CAG HAD CONECT CAF 3 CAC CAZ HAF CONECT CAG 3 CAD CAZ HAG CONECT CAH 3 CAJ CAY HAH CONECT CAI 3 CAK CAY HAI CONECT CAJ 3 CAH CBA HAJ CONECT CAK 3 CAI CBA HAK CONECT CAN 4 CAP CBE HAN HANA CONECT CAO 4 CAQ CBE HAO HAOA CONECT CAP 4 CAN NBF HAP HAPA CONECT CAQ 4 CAO NBF HAQ HAQA CONECT CAR 4 SAW CAY HAR HARA CONECT CAS 4 CAZ CBE HAS HASA CONECT SAW 2 CAR C21 CONECT CAX 3 OAA CBA NBF CONECT CAY 3 CAH CAI CAR CONECT CAZ 3 CAF CAG CAS CONECT CBA 3 CAJ CAK CAX CONECT CBE 4 CAN CAO CAS HBE CONECT NBF 3 CAP CAQ CAX CONECT C21 3 SAW N2 N3 CONECT C22 3 N2 C23 C24 CONECT N2 3 C21 C22 H23 CONECT N3 2 C21 C23 CONECT C23 3 C22 N3 C25 CONECT N4 2 C24 C26 CONECT C24 3 C22 N4 H24 CONECT C25 3 C23 C26 H25 CONECT C26 3 N4 C25 H26 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HBE 1 CBE CONECT H23 1 N2 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET IPK 58 HETNAM IPK 2-({4-[(4-benzylpiperidin-1-yl)carbonyl]benzyl}sulfanyl HETNAM 2 IPK )-3H-imidazo[4,5-c]pyridine FORMUL IPK C26 H26 N4 O1 S1 RESIDUE IPL 31 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C9 C3' CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C1' 4 C2' O4P H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C3 C2' H3'1 H3'2 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 C1' P CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET IPL 31 HETNAM IPL INDOLE-3-PROPANOL PHOSPHATE FORMUL IPL C11 H14 N1 O4 P1 RESIDUE IPM 24 CONECT C1 3 C2 O2 O3 CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 C4 C5 H3 CONECT C4 3 C3 O4 O5 CONECT C5 4 C3 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT O1 2 C2 HO1 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT O4 1 C4 CONECT O5 2 C4 HO5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO5 1 O5 END HET IPM 24 HETNAM IPM 3-ISOPROPYLMALIC ACID FORMUL IPM C7 H12 O5 RESIDUE IPN 34 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' O2' CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT N1 3 C8' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 I5 CONECT I5 1 C5 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2' 1 O2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H6 1 C6 CONECT HN3 1 N3 END HET IPN 34 HETNAM IPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-5-IODOURACIL FORMUL IPN C10 H14 I1 N4 O5 1+ RESIDUE IPO 25 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 I4 C5 CONECT I4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 C2' H1'1 H1'2 CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' HN21 HN22 CONECT C3' 3 C2' O3' N4' CONECT O3' 1 C3' CONECT N4' 3 C3' O4' HN4 CONECT O4' 2 N4' HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HN4 1 N4' CONECT HO4 1 O4' END HET IPO 25 HETNAM IPO PARA-IODO-D-PHENYLALANINE HYDROXAMIC ACID FORMUL IPO C9 H11 I1 N2 O2 RESIDUE IPP 26 CONECT P 4 O1P O2P C H CONECT O1P 2 P HOP1 CONECT O2P 1 P CONECT C 4 P N H1 H2 CONECT N 3 C C1 HN CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' I C5' CONECT I 1 C4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H 1 P CONECT HOP1 1 O1P CONECT H1 1 C CONECT H2 1 C CONECT HN 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET IPP 26 HETNAM IPP (P-IODOPHENYLACETYLAMINO)METHYLPHOSPHINIC ACID FORMUL IPP C9 H11 I1 N1 O3 P1 RESIDUE IPR 28 CONECT P11 4 O14 O12 O13 O10 CONECT O14 2 P11 H14 CONECT O12 2 P11 H12 CONECT O13 1 P11 CONECT O10 2 P11 P7 CONECT P7 4 O10 O8 O9 O6 CONECT O8 2 P7 HO8 CONECT O9 1 P7 CONECT O6 2 P7 C5 CONECT C5 4 O6 C4 HC51 HC52 CONECT C4 4 C5 C2 HC41 HC42 CONECT C2 4 C4 C1 C3 HC2 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C3 4 C2 HC31 HC32 HC33 CONECT H14 1 O14 CONECT H12 1 O12 CONECT HO8 1 O8 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC2 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 END HET IPR 28 HETNAM IPR ISOPENTYL PYROPHOSPHATE FORMUL IPR C5 H14 O7 P2 RESIDUE IPS 6 CONECT P 4 O1 O2 O3 O4 CONECT O1 1 P CONECT O2 1 P CONECT O3 1 P CONECT O4 2 P HO4 CONECT HO4 1 O4 END HET IPS 6 HETNAM IPS INORGANIC PHOSPHATE GROUP FORMUL IPS H1 O4 P1 2- RESIDUE IPT 33 CONECT C1 4 C2 O5 S1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT S1 2 C1 C1' CONECT C1' 4 S1 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET IPT 33 HETSYN IPT 1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE HETNAM IPT ISOPROPYL-1-BETA-D-THIOGALACTOSIDE FORMUL IPT C9 H18 O5 S1 RESIDUE IPU 17 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 S H2 CONECT C3 4 C2 H31 H32 H33 CONECT C 3 S N1 N2 CONECT S 2 C2 C CONECT N1 2 C HN1 CONECT N2 3 C HN21 HN22 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET IPU 17 HETNAM IPU S-ISOPROPYL-ISOTHIOUREA FORMUL IPU C4 H10 N2 S1 RESIDUE IPX 49 CONECT C1 4 N14 C15 C18 H1 CONECT C2 3 C3 C4 C10 CONECT C3 3 C2 C5 N8 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C7 F11 CONECT C7 3 C5 C6 H7 CONECT N8 3 C3 C9 HN8 CONECT C9 3 N8 C10 C12 CONECT C10 3 C2 C9 H10 CONECT F11 1 C6 CONECT C12 3 C9 O13 N14 CONECT O13 1 C12 CONECT N14 3 C1 C12 HN14 CONECT C15 4 C1 C16 H15 H15A CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 C22 CONECT C18 4 C1 C17 C23 H18 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 C18 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 H28 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 O28 END HET IPX 49 HETNAM IPX 4-[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}- HETNAM 2 IPX 2,3-dihydro-1H-inden-1-yl]butanoic acid FORMUL IPX C22 H21 F1 N2 O3 RESIDUE IPY 89 CONECT C 3 C2 C32 N8 CONECT C1 3 C6 C10 H1 CONECT C2 3 C N H2 CONECT C3 4 N H31 H32A H33 CONECT C4 3 C5 C32 N CONECT C5 3 C4 O1 N1 CONECT C6 3 C1 C8 N1 CONECT C8 3 C6 N3 H8 CONECT C9 4 N3 H91 H92 H93 CONECT C10 3 C1 C11 N3 CONECT C11 3 C10 O2 N4 CONECT C12 3 C13 C14 N4 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT C15 4 N5 H151 H152 H153 CONECT C16 3 C13 C23 N5 CONECT C18 4 C19 N6 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N7 H201 H202 CONECT C21 4 N7 H211 H212 H213 CONECT C22 4 N7 H221 H222 H223 CONECT C23 3 C16 O3 N11 CONECT C24 3 C25 O4 N8 CONECT C25 3 C24 N9 N10 CONECT C26 3 C27 N10 H26 CONECT C27 3 C26 N9 H27 CONECT C28 4 N9 H281 H282 H283 CONECT C29 4 C30 N11 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O5 N6 CONECT C32 3 C C4 H32 CONECT O1 1 C5 CONECT O2 1 C11 CONECT O3 1 C23 CONECT O4 1 C24 CONECT O5 1 C31 CONECT N 3 C2 C3 C4 CONECT N1 3 C5 C6 HN1 CONECT N3 3 C8 C9 C10 CONECT N4 3 C11 C12 HN4 CONECT N5 3 C14 C15 C16 CONECT N6 3 C18 C31 HN6 CONECT N7 4 C20 C21 C22 HN7 CONECT N8 3 C C24 HN8 CONECT N9 3 C25 C27 C28 CONECT N10 2 C25 C26 CONECT N11 3 C23 C29 H11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT H11 1 N11 END HET IPY 89 HETSYN IPY IMIDAZOLE-PYRROLE-PYRROLE-PYRROLE-BETA ALANINE-DIMETHYL HETSYN 2 IPY AMINO PROPYLAMIDE HETNAM IPY IMIDAZOLE-PYRROLE POLYAMIDE FORMUL IPY C31 H42 N11 O5 1+ RESIDUE IPZ 23 CONECT C9 4 C8 H91 H92 H93 CONECT C8 4 C9 C10 C2 H8 CONECT C10 4 C8 H101 H102 H103 CONECT C2 3 C8 N1 C3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 N4 H5 CONECT N4 2 C5 C3 CONECT C3 3 C2 N4 O7 CONECT O7 2 C3 C11 CONECT C11 4 O7 H111 H112 H113 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET IPZ 23 HETSYN IPZ 2-METHOXY-3-ISOPROPYLPYRAZINE HETNAM IPZ 2-ISOPROPYL-3-METHOXYPYRAZINE FORMUL IPZ C8 H12 N2 O1 RESIDUE IQ0 18 CONECT C19 3 O5 C18 OXT CONECT O5 1 C19 CONECT C18 4 C19 C20 C17 H18 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C17 H221 H222 CONECT C17 4 C18 C22 H171 H172 CONECT OXT 2 C19 HXT CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HXT 1 OXT END HET IQ0 18 HETNAM IQ0 cyclopentanecarboxylic acid FORMUL IQ0 C6 H10 O2 RESIDUE IQ1 45 CONECT C25 4 C22 H251 H252 H253 CONECT C22 4 C25 C23 C24 C2 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT C2 3 C22 N3 N1 CONECT N3 2 C2 C4 CONECT N1 3 C2 C5 H1 CONECT C5 3 N1 C6 C4 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C4 3 N3 C5 C12 CONECT C12 3 C4 C13 C21 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C21 3 C12 C20 H21 CONECT C20 3 C15 C21 C19 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H1 1 N1 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H18 1 C18 END HET IQ1 45 HETNAM IQ1 3-(2-TERT-BUTYL-5-(PYRIDIN-4-YL)-1H-IMIDAZOL-4-YL)QUINO HETNAM 2 IQ1 LINE FORMUL IQ1 C21 H20 N4 RESIDUE IQ6 42 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C7 H2 CONECT C3 3 C8 C11 H3 CONECT C4 3 C8 C12 H4 CONECT C5 3 C1 N19 H5 CONECT C6 3 C9 N21 H6 CONECT C7 3 C2 C9 C10 CONECT C8 3 C3 C4 C9 CONECT C9 3 C6 C7 C8 CONECT C10 3 C7 N19 N21 CONECT C11 3 C3 N20 N22 CONECT C12 3 C4 N20 CL1 CONECT C13 4 C14 C15 H7 H8 CONECT C14 4 C13 C16 H9 H10 CONECT C15 4 C13 C17 H11 H12 CONECT C16 4 C14 C18 H13 H14 CONECT C17 4 C15 C18 H15 H16 CONECT C18 4 C16 C17 N22 H17 CONECT N19 2 C5 C10 CONECT N20 2 C11 C12 CONECT N21 3 C6 C10 H18 CONECT N22 3 C11 C18 H19 CONECT CL1 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 N21 CONECT H19 1 N22 END HET IQ6 42 HETNAM IQ6 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl) HETNAM 2 IQ6 pyridin-2-amine FORMUL IQ6 C18 H19 Cl1 N4 RESIDUE IQA 34 CONECT O21 2 C20 H21 CONECT C20 3 O21 O22 C18 CONECT O22 1 C20 CONECT C18 4 C20 C5 H181 H182 CONECT C5 3 C18 C8 C6 CONECT C8 3 C5 N11 N9 CONECT N11 3 C8 C10 H11 CONECT C10 3 N11 O19 C12 CONECT O19 1 C10 CONECT C12 3 C10 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 N9 CONECT N9 3 C8 C13 C7 CONECT C7 3 N9 C6 C3 CONECT C6 3 C5 C7 C4 CONECT C4 3 C6 C1 H4 CONECT C1 3 C4 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C7 C2 H3 CONECT H21 1 O21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11 1 N11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 END HET IQA 34 HETNAM IQA (5-OXO-5,6-DIHYDRO-INDOLO[1,2-A]QUINAZOLIN-7-YL)-ACETIC HETNAM 2 IQA ACID FORMUL IQA C17 H12 N2 O3 RESIDUE IQB 47 CONECT C1 3 C2 C10 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT S 4 C1 O1 O2 N1' CONECT O1 1 S CONECT O2 1 S CONECT N1' 3 S C2' HN1 CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' N4' H3'1 H3'2 CONECT N4' 3 C3' C5' HN4 CONECT C5' 4 N4' C6' H5'1 H5'2 CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C6' C1' H7' CONECT C1' 3 C7' C2B C6B CONECT C2B 3 C1' C3B H2' CONECT C3B 3 C2B C4' H3' CONECT C4' 3 C3B BR4' C5B CONECT BR4' 1 C4' CONECT C5B 3 C4' C6B H5' CONECT C6B 3 C1' C5B H6B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HN4 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H2' 1 C2B CONECT H3' 1 C3B CONECT H5' 1 C5B CONECT H6B 1 C6B END HET IQB 47 HETSYN IQB H-89 HETNAM IQB N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFON HETNAM 2 IQB AMIDE FORMUL IQB C20 H20 Br1 N3 O2 S1 RESIDUE IQD 19 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 C12 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 H3 CONECT C05 3 C04 C06 H4 CONECT C06 3 C05 C07 C12 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 2 C07 C10 CONECT C10 3 N09 C11 H5 CONECT C11 4 C10 C12 H6 H7 CONECT C12 3 C02 C06 C11 CONECT H1 1 O01 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C05 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C11 END HET IQD 19 HETNAM IQD 5-hydroxyisoquinolin-1(4H)-one FORMUL IQD C9 H7 N1 O2 RESIDUE IQG 60 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HO2' CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C23 H2 CONECT C23 3 N2 C22 C11 CONECT C22 3 C23 N21 C17 CONECT N21 2 C22 C20 CONECT C20 3 N21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C22 C18 C16 CONECT C16 3 C17 N15 C12 CONECT N15 2 C16 C14 CONECT C14 3 N15 N14 N13 CONECT N14 3 C14 H14 H14' CONECT N13 3 C14 C13 C12 CONECT C13 4 N13 H13 H13' H12 CONECT C12 3 C16 N13 C11 CONECT C11 3 C23 C12 H11 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT O3' 2 C3' H3 CONECT HO2' 1 OP2 CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H14 1 N14 CONECT H14' 1 N14 CONECT H13 1 C13 CONECT H13' 1 C13 CONECT H12 1 C13 CONECT H11 1 C11 CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3 1 O3' CONECT OP3 2 P HO3' CONECT HO3' 1 OP3 END HET IQG 60 HETNAM IQG N-(2-amino-3-methyl-3H-imidazo[4,5-f]quinolin-5-yl)-2'- HETNAM 2 IQG deoxyguanosine 5'-(dihydrogen phosphate) FORMUL IQG C21 H22 N9 O7 P1 RESIDUE IQK 56 CONECT C1 4 O1 H1 H1A H1B CONECT N1 3 S1 C6 HN1 CONECT O1 2 C1 C2 CONECT S1 4 N1 C5 O5 O6 CONECT C2 3 O1 C3 C24 CONECT N2 3 S2 C13 HN2 CONECT O2 2 C17 C18 CONECT S2 4 N2 O3 O4 C14 CONECT C3 3 C2 C4 H3 CONECT O3 1 S2 CONECT C4 3 C3 C5 H4 CONECT O4 1 S2 CONECT C5 3 S1 C4 C23 CONECT O5 1 S1 CONECT C6 3 N1 C7 C22 CONECT O6 1 S1 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C13 CONECT C13 3 N2 C12 C21 CONECT C14 3 S2 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 O2 C16 C19 CONECT C18 4 O2 H18 H18A H18B CONECT C19 3 C17 C20 H19 CONECT C20 3 C14 C19 H20 CONECT C21 3 C13 C22 H21 CONECT C22 3 C6 C21 H22 CONECT C23 3 C5 C24 H23 CONECT C24 3 C2 C23 H24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET IQK 56 HETNAM IQK N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamid HETNAM 2 IQK e) FORMUL IQK C24 H22 N2 O6 S2 RESIDUE IQO 71 CONECT C4 3 C3 N5 C9 CONECT C6 3 C7 C3 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C13 4 N5 C12 C14 H13 CONECT C15 4 C14 N42 H15 H15A CONECT C17 3 C22 C16 C18 CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C24 3 N23 C25 C36 CONECT C28 3 C27 C29 H28 CONECT C1 3 N2 N5 O10 CONECT N2 3 C1 C3 HN2 CONECT C3 3 C4 C6 N2 CONECT N5 3 C4 C13 C1 CONECT C9 3 C4 C8 H9 CONECT O10 1 C1 CONECT C11 4 C12 N42 H11 H11A CONECT C12 4 C13 C11 H12 H12A CONECT C14 4 C13 C15 H14 H14A CONECT C16 4 C17 N42 H16 H16A CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT N23 2 C24 C32 CONECT C25 3 C20 C24 N26 CONECT N26 2 C25 C27 CONECT C27 3 C28 N26 C32 CONECT C29 3 C28 C30 N34 CONECT C30 3 C29 C31 N35 CONECT C31 3 C30 C32 H31 CONECT C32 3 N23 C27 C31 CONECT C33 3 N34 N35 H33 CONECT N34 3 C29 C33 HN34 CONECT N35 2 C30 C33 CONECT C36 3 C24 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT N42 3 C15 C11 C16 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H28 1 C28 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H31 1 C31 CONECT H33 1 C33 CONECT HN34 1 N34 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET IQO 71 HETSYN IQO 1-{1-[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)benz HETSYN 2 IQO yl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one HETNAM IQO 1-(1-(4-(7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl)benz HETNAM 2 IQO yl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one FORMUL IQO C34 H29 N7 O1 RESIDUE IQP 37 CONECT C1 3 C2 C10 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT S 4 C1 O1 O2 N1' CONECT O1 1 S CONECT O2 1 S CONECT N1' 3 S C2' C6' CONECT C2' 4 N1' CM2 C3' H2' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT C3' 4 C2' N4' H3'1 H3'2 CONECT N4' 3 C3' C5' HN4 CONECT C5' 4 N4' C6' H5'1 H5'2 CONECT C6' 4 N1' C5' H6'1 H6'2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H2' 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HN4 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' END HET IQP 37 HETSYN IQP H-7 HETNAM IQP 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE FORMUL IQP C14 H17 N3 O2 S1 RESIDUE IQS 33 CONECT C1 3 C2 C10 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT S 4 C1 O1 O2 N1' CONECT O1 1 S CONECT O2 1 S CONECT N1' 3 S C2' HN1 CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' N4' H3'1 H3'2 CONECT N4' 3 C3' C5' HN4 CONECT C5' 4 N4' H5'1 H5'2 H5'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HN4 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET IQS 33 HETSYN IQS H-8 HETNAM IQS N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE FORMUL IQS C12 H15 N3 O2 S1 RESIDUE IQU 30 CONECT C1 3 C2 C10 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT S 4 C1 O1 O2 N1' CONECT O1 1 S CONECT O2 1 S CONECT N1' 3 S C2' H1' CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' N4' H3'1 H3'2 CONECT N4' 3 C3' H4'1 H4'2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1' 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET IQU 30 HETNAM IQU N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE FORMUL IQU C11 H13 N3 O2 S1 RESIDUE IQW 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAB CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAK CONECT C5 3 C4 C6 CAP CONECT C6 3 N1 C5 NAC CONECT CAA 4 CAL HAA HAAA HAAB CONECT NAB 3 C2 HNAB HNAA CONECT NAC 3 C6 HNAC HNAD CONECT CAD 3 CAF CAL HAD CONECT CAE 3 CAG CAL HAE CONECT CAF 3 CAD CAN HAF CONECT CAG 3 CAE CAN HAG CONECT CAH 3 NAK CAP HAH CONECT NAK 3 C4 CAH HNAK CONECT CAL 3 CAA CAD CAE CONECT CAN 3 CAF CAG CAP CONECT CAP 3 C5 CAH CAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HNAC 1 NAC CONECT HNAD 1 NAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HNAK 1 NAK END HET IQW 31 HETNAM IQW 5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine FORMUL IQW C13 H13 N5 RESIDUE IQX 44 CONECT N1 2 C2 C3 CONECT C2 3 N1 C4 F28 CONECT C3 3 N1 C5 H3 CONECT C4 3 C2 C6 N17 CONECT C5 3 C3 C6 C7 CONECT C6 3 C4 C5 H6 CONECT C7 3 C5 C8 S11 CONECT C8 3 C7 N9 C12 CONECT N9 2 C8 C10 CONECT C10 3 N9 S11 N13 CONECT S11 2 C7 C10 CONECT C12 4 C8 H12 H12A H12B CONECT N13 3 C10 C14 HN13 CONECT C14 3 N13 C15 O16 CONECT C15 4 C14 H15 H15A H15B CONECT O16 1 C14 CONECT N17 3 C4 S18 HN17 CONECT S18 4 N17 O19 O20 C21 CONECT O19 1 S18 CONECT O20 1 S18 CONECT C21 3 S18 C22 S23 CONECT C22 3 C21 N25 C26 CONECT S23 2 C21 C24 CONECT C24 3 S23 N25 C27 CONECT N25 2 C22 C24 CONECT C26 4 C22 H26 H26A H26B CONECT C27 4 C24 H27 H27A H27B CONECT F28 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN17 1 N17 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HN13 1 N13 END HET IQX 44 HETSYN IQX N-[5-[5-[(2,4-dimethylthiazol-5-yl)sulfonylamino]-6-flu HETSYN 2 IQX oro-3-pyridyl]-4-methyl-thiazol-2-yl]acetamide HETNAM IQX N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino HETNAM 2 IQX }-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]aceta HETNAM 3 IQX mide FORMUL IQX C16 H16 F1 N5 O3 S3 RESIDUE IQZ 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C2 C8 HN7 CONECT C8 3 N7 C9 C10 CONECT C9 3 C3 C8 C13 CONECT C10 4 C8 N11 C16 H10 CONECT N11 3 C10 C12 C19 CONECT C12 4 N11 C13 H121 H122 CONECT C13 3 C9 C12 O29 CONECT C16 4 C10 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 N11 C18 H191 H192 CONECT O29 1 C13 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET IQZ 34 HETNAM IQZ (12bS)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin- HETNAM 2 IQZ 7(6H)-one FORMUL IQZ C15 H16 N2 O1 RESIDUE IR 1 END HET IR 1 HETNAM IR IRIDIUM ION FORMUL IR Ir1 4+ RESIDUE IR1 35 CONECT O28 1 C27 CONECT C27 3 O28 N26 C16 CONECT N26 2 C27 N25 CONECT N25 2 N26 C15 CONECT C15 3 N25 N14 C16 CONECT N14 2 C15 N13 CONECT C16 3 C27 C15 C17 CONECT C17 3 C16 C18 H1 CONECT C18 3 C17 N13 C24 CONECT N13 2 N14 C18 CONECT C24 3 C18 C12 C23 CONECT C12 3 C24 C11 N7 CONECT C11 3 C12 C10 H2 CONECT C10 3 C11 C9 H3 CONECT C9 3 C10 C8 H4 CONECT C8 3 C9 N7 H5 CONECT C23 3 C24 N22 C6 CONECT N22 2 C23 N7 CONECT N7 3 C12 C8 N22 CONECT C6 3 C23 C1 C5 CONECT C1 3 C6 C2 H6 CONECT C5 3 C6 C4 H7 CONECT C4 3 C5 C3 H8 CONECT C3 3 C4 C2 H9 CONECT C2 3 C1 C3 H10 CONECT H1 1 C17 CONECT H2 1 C11 CONECT H3 1 C10 CONECT H4 1 C9 CONECT H5 1 C8 CONECT H6 1 C1 CONECT H7 1 C5 CONECT H8 1 C4 CONECT H9 1 C3 CONECT H10 1 C2 END HET IR1 35 HETNAM IR1 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3H-pyrazolo[3,4 HETNAM 2 IR1 -c]pyridazin-3-one FORMUL IR1 C18 H10 N6 O1 RESIDUE IR3 1 END HET IR3 1 HETNAM IR3 IRIDIUM (III) ION FORMUL IR3 Ir1 3+ RESIDUE IR4 43 CONECT O 1 C1 CONECT C1 3 O C C2 CONECT C 4 C1 H1 H2 H3 CONECT C2 3 C1 N1 C3 CONECT N1 3 C2 C10 C14 CONECT C10 3 N1 C4 C11 CONECT C4 3 C10 C5 C3 CONECT C5 3 C4 N C6 CONECT N 2 C5 C9 CONECT C9 3 N C8 H4 CONECT C8 3 C9 C7 H5 CONECT C7 3 C8 C6 H6 CONECT C6 3 C5 C7 H7 CONECT C3 3 C2 C4 H8 CONECT C14 3 N1 C13 H9 CONECT C13 3 C14 C12 H10 CONECT C12 3 C13 C11 N2 CONECT C11 3 C10 C12 H11 CONECT N2 3 C12 C18 C15 CONECT C18 4 N2 C17 H12 H13 CONECT C17 4 C18 O1 H14 H15 CONECT O1 2 C17 C16 CONECT C16 4 O1 C15 H16 H17 CONECT C15 4 N2 C16 H18 H19 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C9 CONECT H5 1 C8 CONECT H6 1 C7 CONECT H7 1 C6 CONECT H8 1 C3 CONECT H9 1 C14 CONECT H10 1 C13 CONECT H11 1 C11 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C15 CONECT H19 1 C15 END HET IR4 43 HETNAM IR4 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]et HETNAM 2 IR4 hanone FORMUL IR4 C19 H19 N3 O2 RESIDUE IR5 46 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 O01 C03 CONECT O01 1 C02 CONECT C03 3 C02 C04 N1 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C06 C13 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H5 CONECT C08 3 C07 C09 H6 CONECT C09 3 C08 C10 H7 CONECT C10 3 C09 C11 H8 CONECT C11 3 C06 C10 C12 CONECT C12 4 C11 O02 H9 H10 CONECT O02 2 C12 H11 CONECT C13 3 C05 C14 N1 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 O1 C22 CONECT O1 2 C15 C16 CONECT C16 3 O1 C17 C21 CONECT C17 3 C16 C18 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C21 H16 CONECT C21 3 C16 C20 H17 CONECT C22 3 C15 C1 H18 CONECT C1 3 C22 N1 H19 CONECT N1 3 C03 C13 C1 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C04 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 O02 CONECT H12 1 C14 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C1 END HET IR5 46 HETNAM IR5 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl} HETNAM 2 IR5 ethanone FORMUL IR5 C23 H19 N1 O3 RESIDUE IR6 48 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 O01 C03 CONECT O01 1 C02 CONECT C03 3 C02 C04 N1 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C06 C13 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H5 CONECT C08 3 C07 C09 H6 CONECT C09 3 C08 C10 H7 CONECT C10 3 C09 C11 H8 CONECT C11 3 C06 C10 S CONECT S 4 C11 C12 O02 O03 CONECT C12 4 S H9 H10 H11 CONECT O02 1 S CONECT O03 1 S CONECT C13 3 C05 C14 N1 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 O1 C22 CONECT O1 2 C15 C16 CONECT C16 3 O1 C17 C21 CONECT C17 3 C16 C18 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C21 H16 CONECT C21 3 C16 C20 H17 CONECT C22 3 C15 C1 H18 CONECT C1 3 C22 N1 H19 CONECT N1 3 C03 C13 C1 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C04 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C14 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C1 END HET IR6 48 HETNAM IR6 1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl HETNAM 2 IR6 }ethanone FORMUL IR6 C23 H19 N1 O4 S1 RESIDUE IRA 22 CONECT C1 3 C2 O1 C7 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 BR1 CONECT C5 3 C4 C7 H3 CONECT O1 2 C1 C6 CONECT C6 4 O1 H4 H5 H6 CONECT BR1 1 C4 CONECT C7 3 C1 C5 C9 CONECT C8 3 O2 C9 O3 CONECT O2 1 C8 CONECT C9 4 C7 C8 H7 H8 CONECT O3 2 C8 H9 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 O3 END HET IRA 22 HETNAM IRA (5-bromo-2-methoxyphenyl)acetic acid FORMUL IRA C9 H9 Br1 O3 RESIDUE IRB 35 CONECT OAA 1 CAO CONECT OAB 1 CAR CONECT OAC 2 NAL HOAC CONECT OAD 2 CAO HOAD CONECT BRAE 1 CAQ CONECT CAF 3 CAG CAI HAF CONECT CAG 3 CAF CAQ HAG CONECT CAH 3 CAJ CAP HAH CONECT CAI 3 CAF CAW HAI CONECT CAJ 3 CAH CAV HAJ CONECT CAK 3 CAP CAX HAK CONECT NAL 2 OAC CAT CONECT NAM 3 CAR CAY HNAM CONECT NAN 3 CAS CAV HNAN CONECT CAO 3 OAA OAD CAP CONECT CAP 3 CAH CAK CAO CONECT CAQ 3 BRAE CAG CAY CONECT CAR 3 OAB NAM CAU CONECT CAS 3 NAN CAT CAU CONECT CAT 3 NAL CAS CAX CONECT CAU 3 CAR CAS CAW CONECT CAV 3 CAJ NAN CAX CONECT CAW 3 CAI CAU CAY CONECT CAX 3 CAK CAT CAV CONECT CAY 3 NAM CAQ CAW CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HNAM 1 NAM CONECT HNAN 1 NAN CONECT HOAD 1 OAD END HET IRB 35 HETSYN IRB Indirubin-3'-monoxime derivative, (2Z,3E)-7'-bromo-3-(h HETSYN 2 IRB ydroxyimino)-2'-oxo-[2,3'-biindolinylidene]-5-carboxyli HETSYN 3 IRB c acid HETNAM IRB (2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-1,1',2',3-tetr HETNAM 2 IRB ahydro-2,3'-biindole-5-carboxylic acid FORMUL IRB C17 H10 Br1 N3 O4 RESIDUE IRC 102 CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5B CONECT C1B 4 C2B O4B N9A H1B CONECT S1P 2 C2P CI1 CONECT C2A 3 N1A N3A H2A CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A HO4A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 P1A C5B CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 2 P3B HO7A CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3B HO8A CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1B C4A C8A CONECT O9A 1 P3B CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT CI1 3 S1P OI1 CI2 CONECT OI1 1 CI1 CONECT CI2 4 CI1 OI2 CI3 HI2 CONECT OI2 2 CI2 HOI2 CONECT CI3 4 CI2 CI4 HI3 HI3A CONECT CI4 4 CI3 CI5 CI6 HI4 CONECT CI5 4 CI4 HI5 HI5A HI5B CONECT CI6 4 CI4 HI6 HI6A HI6B CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT HO4A 1 O4A CONECT H4B 1 C4B CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT HO7A 1 O7A CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT HO8A 1 O8A CONECT HN8P 1 N8P CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP CONECT HI2 1 CI2 CONECT HOI2 1 OI2 CONECT HI3 1 CI3 CONECT HI3A 1 CI3 CONECT HI4 1 CI4 CONECT HI5 1 CI5 CONECT HI5A 1 CI5 CONECT HI5B 1 CI5 CONECT HI6 1 CI6 CONECT HI6A 1 CI6 CONECT HI6B 1 CI6 END HET IRC 102 HETSYN IRC (R)-2-hydroxy-4-methylpentanoyl-CoA HETNAM IRC S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl) HETNAM 2 IRC -4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-p HETNAM 3 IRC hosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dime HETNAM 4 IRC thyl-butanoyl]amino]propanoylamino]ethyl] (2R)-2-hydrox HETNAM 5 IRC y-4-methyl-pentanethioate FORMUL IRC C27 H46 N7 O18 P3 S1 RESIDUE IRE 55 CONECT CAO 4 CAL NBE HAO1 HAO2 CONECT CAL 4 CAO OAU HAL1 HAL2 CONECT OAU 2 CAL CAM CONECT CAM 4 OAU CAP HAM1 HAM2 CONECT CAP 4 CAM NBE HAP1 HAP2 CONECT NBE 3 CAO CAP CAN CONECT CAN 4 NBE CAJ HAN1 HAN2 CONECT CAJ 4 CAN CAK HAJ1 HAJ2 CONECT CAK 4 CAJ OAV HAK1 HAK2 CONECT OAV 2 CAK CBA CONECT CBA 3 OAV CAZ CAI CONECT CAZ 3 CBA CAH OAT CONECT CAH 3 CAZ C4 HAH CONECT OAT 2 CAZ CAA CONECT CAA 4 OAT HAA1 HAA2 HAA3 CONECT CAI 3 CBA C5 HAI CONECT C5 3 CAI C4 C6 CONECT C4 3 CAH C5 N3 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAS CONECT NAS 2 C6 CAY CONECT CAY 3 NAS CAG CAE CONECT CAG 3 CAY CAX HAG CONECT CAX 3 CAG CL CAW CONECT CL 1 CAX CONECT CAW 3 CAX FAB CAD CONECT FAB 1 CAW CONECT CAD 3 CAW CAE HAD CONECT CAE 3 CAY CAD HAE CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI 1 CAI CONECT H3 1 N3 CONECT H2 1 C2 CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAE 1 CAE END HET IRE 55 HETNAM IRE Gefitinib FORMUL IRE C22 H24 Cl1 F1 N4 O3 RESIDUE IRF 44 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C9 I8 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' H1'1 H1'2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HC CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT I8 1 C8 CONECT O5' 2 C5' H5' CONECT H3 1 N3 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT HC 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET IRF 44 HETSYN IRF 8-IODO-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL) HETNAM IRF 1-DEOXY-1-(8-IODO-7-METHYL-2,4-DIOXO-3,4-DIHYDROBENZO[G HETNAM 2 IRF ]PTERIDIN-10(2H)-YL)-D-RIBITOL FORMUL IRF C16 H17 I1 N4 O6 RESIDUE IRG 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAP CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAI CONECT C5 3 C4 C6 CAH CONECT C6 3 N1 C5 NAN CONECT NAA 3 CAO HNAA HNAB CONECT CAB 3 CAC CAD HAB CONECT CAC 3 CAB CAE HAC CONECT CAD 3 CAB CAF HAD CONECT CAE 3 CAC CAP HAE CONECT CAF 3 CAD CAP HAF CONECT CAG 3 CAH CAO HAG CONECT CAH 3 C5 CAG HAH CONECT CAI 3 C4 CAO HAI CONECT CAJ 4 CAK CAU HAJ HAJA CONECT CAK 4 CAJ CAU HAK HAKA CONECT NAN 3 C6 CAU HNAN CONECT CAO 3 NAA CAG CAI CONECT CAP 3 C2 CAE CAF CONECT CAU 4 CAJ CAK NAN HAU CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAN 1 NAN CONECT HAU 1 CAU END HET IRG 37 HETNAM IRG N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine FORMUL IRG C17 H16 N4 RESIDUE IRI 25 CONECT N1 4 IR HN11 HN12 HN13 CONECT N2 4 IR HN21 HN22 HN23 CONECT N3 4 IR HN31 HN32 HN33 CONECT N4 4 IR HN41 HN42 HN43 CONECT N5 4 IR HN51 HN52 HN53 CONECT N6 4 IR HN61 HN62 HN63 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN23 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN53 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN63 1 N6 END HET IRI 25 HETNAM IRI IRIDIUM HEXAMMINE ION FORMUL IRI H18 Ir1 N6 3+ RESIDUE IRL 78 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H3 CONECT C7 4 C1 H4 H5 H6 CONECT C8 4 C5 H7 H8 H9 CONECT C9 3 C3 N10 O26 CONECT N10 3 C9 C11 C25 CONECT C11 4 N10 C12 C27 H10 CONECT C12 4 C11 C13 H11 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H15 CONECT C18 3 C13 C17 H16 CONECT C19 3 C16 C20 C24 CONECT C20 3 C19 C21 H17 CONECT C21 3 C20 C22 H18 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C24 H20 CONECT C24 3 C19 C23 H21 CONECT C25 4 N10 H22 H23 H24 CONECT O26 1 C9 CONECT C27 3 C11 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H25 CONECT C30 4 N29 C31 C32 H26 CONECT C31 3 C30 O42 O43 CONECT C32 4 C30 C33 H27 H28 CONECT C33 3 C32 C34 C37 CONECT C34 3 C33 N35 H29 CONECT N35 3 C34 C36 H30 CONECT C36 3 N35 C37 C38 CONECT C37 3 C33 C36 C41 CONECT C38 3 C36 C39 H31 CONECT C39 3 C38 C40 H32 CONECT C40 3 C39 C41 H33 CONECT C41 3 C37 C40 H34 CONECT O42 1 C31 CONECT O43 2 C31 H35 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 N29 CONECT H26 1 C30 CONECT H27 1 C32 CONECT H28 1 C32 CONECT H29 1 C34 CONECT H30 1 N35 CONECT H31 1 C38 CONECT H32 1 C39 CONECT H33 1 C40 CONECT H34 1 C41 CONECT H35 1 O43 END HET IRL 78 HETNAM IRL (2R)-2-({(2S)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl HETNAM 2 IRL )(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propan HETNAM 3 IRL oic acid (non-preferred name) FORMUL IRL C36 H35 N3 O4 RESIDUE IRN 31 CONECT C5 3 C4 N1 H5 CONECT C4 3 C5 N3 H4 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C5 C2 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P CONECT P 4 O5' O6 O7 O8 CONECT O6 2 P HO6 CONECT O7 1 P CONECT O8 2 P HO8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO6 1 O6 CONECT HO8 1 O8 END HET IRN 31 HETNAM IRN 1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole FORMUL IRN C8 H13 N2 O7 P1 RESIDUE IRO 15 CONECT OAA 1 CAH CONECT CAH 3 OAA OAD CAI CONECT OAD 2 CAH H1 CONECT CAI 3 CAH CAJ NAF CONECT CAJ 3 CAI I CAL CONECT I 1 CAJ CONECT CAL 3 CAJ OAC NAG CONECT OAC 1 CAL CONECT NAG 3 CAL CAK H3 CONECT CAK 3 NAG OAB NAF CONECT OAB 1 CAK CONECT NAF 3 CAI CAK H2 CONECT H1 1 OAD CONECT H3 1 NAG CONECT H2 1 NAF END HET IRO 15 HETSYN IRO 5-iodoorotic acid HETNAM IRO 5-iodo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxy HETNAM 2 IRO lic acid FORMUL IRO C5 H3 I1 N2 O4 RESIDUE IRP 38 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P HO1 CONECT O2P 2 P HO2 CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN'4 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 H7 CONECT C4 3 C9 N3 C5 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT C5 3 N7 C4 C6 CONECT HO1 1 O1P CONECT HO2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN'4 1 N4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H7 1 N7 CONECT H1 1 N1 CONECT H2 1 C2 END HET IRP 38 HETNAM IRP (1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DIDEOXY-1,4-IMINO-D-R HETNAM 2 IRP IBITOL-5-PHOSPHATE FORMUL IRP C11 H15 N4 O7 P1 RESIDUE IRS 14 CONECT N1 3 C1 H1 H9 CONECT C1 4 N1 C2 H2 H3 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H4 H5 H6 CONECT C4 3 C2 H7 H8 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 N1 END HET IRS 14 HETNAM IRS 2-methylprop-2-en-1-amine FORMUL IRS C4 H9 N1 RESIDUE IS1 76 CONECT CAM 3 CAI CBE HAM CONECT CAI 3 CAM CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAN HAJ CONECT CAN 3 CAJ CBE HAN CONECT CBE 3 CAM CAN CBC CONECT CBC 3 CBE OAB NBK CONECT OAB 1 CBC CONECT NBK 3 CBC CAY CAX CONECT CAY 4 NBK CAW HAY HAYA CONECT CAW 4 CAY CBF HAW HAWA CONECT CAX 4 NBK CAV HAX HAXA CONECT CAV 4 CAX CBF HAV HAVA CONECT CBF 4 CAW CAV CAU HBF CONECT CAU 4 CBF CAS HAU HAUA CONECT CAS 4 CAU CAR HAS HASA CONECT CAR 4 CAS CAT HAR HARA CONECT CAT 4 CAR NAZ HAT HATA CONECT NAZ 3 CAT CBB HNAZ CONECT CBB 3 NAZ OAA CAF CONECT OAA 1 CBB CONECT CAF 3 CBB CAG HAF CONECT CAG 3 CAF CBD HAG CONECT CBD 3 CAG CAP CAL CONECT CAP 3 CBD NBL HAP CONECT CAL 3 CBD CAK HAL CONECT CAK 3 CAL CAO HAK CONECT CAO 3 CAK NBL HAO CONECT NBL 3 CAP CAO C1' CONECT C1' 4 NBL O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HBF 1 CBF CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAZ 1 NAZ CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAP 1 CAP CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET IS1 76 HETSYN IS1 3-((E)-3-(4-(1-benzoylpiperidin-4-yl)butylamino)-3-oxop HETSYN 2 IS1 rop-1-enyl)-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxyme HETSYN 3 IS1 thyl)tetrahydrofuran-2-yl)pyridinium HETNAM IS1 3-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]b HETNAM 2 IS1 utyl}amino)prop-1-en-1-yl]-1-beta-D-ribofuranosylpyridi HETNAM 3 IS1 nium FORMUL IS1 C29 H38 N3 O6 1+ RESIDUE IS2 27 CONECT C1 3 C2 C6 C18 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N11 3 C4 C12 H11 CONECT C12 3 N11 O13 P14 CONECT O13 1 C12 CONECT P14 4 C12 O15 O16 O17 CONECT O15 2 P14 H15 CONECT O16 2 P14 H16 CONECT O17 1 P14 CONECT C18 4 C1 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 N11 CONECT H15 1 O15 CONECT H16 1 O16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET IS2 27 HETSYN IS2 ISO24 HETNAM IS2 [(4-ETHYLPHENYL)AMINO]CARBONYLPHOSPHONIC ACID FORMUL IS2 C9 H12 N1 O4 P1 RESIDUE IS3 28 CONECT O 2 P1 P2 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 P1 CONECT P1 4 O O1 O2 O3 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 P1 H10 CONECT P2 4 O O4 O5 S6 CONECT C3 4 C2 C4 C5 H11 CONECT O3 1 P1 CONECT C4 4 C3 H4 H4A H4B CONECT O4 1 P2 CONECT C5 4 C3 H5 H5A H12 CONECT O5 2 P2 H13 CONECT S6 2 P2 H14 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H10 1 O2 CONECT H11 1 C3 CONECT H12 1 C5 CONECT H13 1 O5 CONECT H14 1 S6 END HET IS3 28 HETSYN IS3 O-(3-methylbutyl) trihydrogen thiodiphosphate HETNAM IS3 Isopentenyl Diphosphate Beta-S FORMUL IS3 C5 H14 O6 P2 S1 RESIDUE ISA 22 CONECT I 1 CZ CONECT CZ 3 I CE1 CE2 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 C4 CONECT C4 4 CG C3 H41 H42 CONECT C3 4 C4 S3 C2 H3 CONECT S3 2 C3 HS3 CONECT C2 3 C3 O3 O2 CONECT O3 1 C2 CONECT O2 2 C2 HO2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HS3 1 S3 CONECT HO2 1 O2 END HET ISA 22 HETSYN ISA PD150606 HETNAM ISA 3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID FORMUL ISA C9 H9 I1 O2 S1 RESIDUE ISB 14 CONECT CA 4 C CB1 CB2 HCA CONECT C 3 CA O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT CB1 4 CA HB11 HB12 HB13 CONECT CB2 4 CA HB21 HB22 HB23 CONECT HCA 1 CA CONECT HO2 1 O2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 END HET ISB 14 HETNAM ISB ISOBUTYRIC ACID FORMUL ISB C4 H8 O2 RESIDUE ISC 26 CONECT C 3 C1 O1 O2 CONECT C1 3 C C2 C6 CONECT O1 1 C CONECT C2 4 C1 C3 O3 H2 CONECT O2 2 C HO2 CONECT C3 4 C2 C4 O3' H3 CONECT O3 2 C2 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 O1' C2' O2' CONECT O1' 2 C1' HO1' CONECT C2' 3 C1' C3' O3' CONECT O2' 1 C1' CONECT C3' 3 C2' H3' H3'A CONECT O3' 2 C3 C2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT HO1' 1 O1' CONECT HO2 1 O2 END HET ISC 26 HETSYN ISC ISOCHORISMIC ACID HETNAM ISC (5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1, HETNAM 2 ISC 3-diene-1-carboxylic acid FORMUL ISC C10 H10 O6 RESIDUE ISD 20 CONECT O6 1 C5 CONECT C5 3 O6 C4 O1 CONECT C4 3 C5 O8 C3 CONECT O8 2 C4 HO8 CONECT C3 3 C4 O7 C2 CONECT O7 2 C3 HO7 CONECT O1 2 C5 C2 CONECT C2 4 C3 O1 C9 H2 CONECT C9 4 C2 O11 C13 H9 CONECT O11 2 C9 HO11 CONECT C13 4 C9 O14 H131 H132 CONECT O14 2 C13 HO14 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H2 1 C2 CONECT H9 1 C9 CONECT HO11 1 O11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO14 1 O14 END HET ISD 20 HETSYN ISD ISOASCORBIC ACID HETNAM ISD (5R)-5-[(1R)-1,2-DIHYDROXYETHYL]-3,4-DIHYDROXYFURAN-2(5 HETNAM 2 ISD H)-ONE FORMUL ISD C6 H8 O6 RESIDUE ISE 22 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 END HET ISE 22 HETSYN ISE Inosose, Myo-inosose HETNAM ISE (2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexanone FORMUL ISE C6 H10 O6 RESIDUE ISF 30 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 S1 C4 I1 CONECT I1 1 C5 CONECT C6 3 C2 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C11 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 C14 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 HO8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO8 1 O18 END HET ISF 30 HETNAM ISF P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID FORMUL ISF C14 H11 I1 O3 S1 RESIDUE ISH 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 O12 CONECT N7 2 C3 C8 CONECT C8 3 N7 N9 NP1 CONECT N9 3 C4 C8 CA1 CONECT C10 4 C5 C11 H10 H10A CONECT C11 4 C10 O12 CA2 H11 CONECT O12 2 C6 C11 CONECT CA1 4 N9 CB1 HA1 HA1A CONECT CA2 4 C11 NP3 HA2 HA2A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CD1 4 NP2 HD1 HD1A HD1B CONECT CE1 4 NP2 HE1 HE1A HE1B CONECT CG1 4 CB1 NP2 HG1 HG1A CONECT CG2 4 NP3 HG2 HG2A HG2B CONECT CG3 4 NP3 HG3 HG3A HG3B CONECT NP1 3 C8 HNP1 HNPA CONECT NP2 3 CD1 CE1 CG1 CONECT NP3 3 CA2 CG2 CG3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HB1 1 CB1 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HG3 1 CG3 CONECT HNP1 1 NP1 CONECT H10A 1 C10 CONECT HA1A 1 CA1 CONECT HA2A 1 CA2 CONECT HB1A 1 CB1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HE1A 1 CE1 CONECT HE1B 1 CE1 CONECT HG1A 1 CG1 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HG3A 1 CG3 CONECT HG3B 1 CG3 CONECT HNPA 1 NP1 END HET ISH 50 HETNAM ISH (7R)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)prop HETNAM 2 ISH yl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine FORMUL ISH C17 H27 N5 O1 RESIDUE ISI 50 CONECT C1 3 C2 C6 H1 CONECT NP1 3 C8 HNP1 HNPA CONECT C2 3 C1 C3 H2 CONECT NP2 3 CD1 CE1 CG1 CONECT C3 3 C2 C4 N7 CONECT NP3 3 CA2 CG2 CG3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 O12 CONECT N7 2 C3 C8 CONECT C8 3 NP1 N7 N9 CONECT N9 3 C4 C8 CA1 CONECT C10 4 C5 C11 H10 H10A CONECT C11 4 C10 O12 CA2 H11 CONECT O12 2 C6 C11 CONECT CA1 4 N9 CB1 HA1 HA1A CONECT CA2 4 NP3 C11 HA2 HA2A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CD1 4 NP2 HD1 HD1A HD1B CONECT CE1 4 NP2 HE1 HE1A HE1B CONECT CG1 4 NP2 CB1 HG1 HG1A CONECT CG2 4 NP3 HG2 HG2A HG2B CONECT CG3 4 NP3 HG3 HG3A HG3B CONECT H1 1 C1 CONECT HNP1 1 NP1 CONECT HNPA 1 NP1 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HA2 1 CA2 CONECT HA2A 1 CA2 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HE1 1 CE1 CONECT HE1A 1 CE1 CONECT HE1B 1 CE1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HG3 1 CG3 CONECT HG3A 1 CG3 CONECT HG3B 1 CG3 END HET ISI 50 HETNAM ISI (7S)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)prop HETNAM 2 ISI yl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine FORMUL ISI C17 H27 N5 O1 RESIDUE ISJ 26 CONECT C1 4 C2 C6 O11 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C1 C5 O10 H6 CONECT C7 3 C3 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT O10 2 C6 HO10 CONECT O11 2 C1 C12 CONECT C12 3 O11 C13 C16 CONECT C13 3 C12 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 HO15 CONECT C16 3 C12 H16 H16A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT HO10 1 O10 CONECT HO15 1 O15 CONECT H16 1 C16 CONECT H16A 1 C16 END HET ISJ 26 HETSYN ISJ Chorismic Acid HETNAM ISJ (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1, HETNAM 2 ISJ 5-diene-1-carboxylic acid FORMUL ISJ C10 H10 O6 RESIDUE ISL 45 CONECT O2' 1 C2' CONECT C2' 3 O2' C1' C3' CONECT C1' 4 C2' O1' H1 H2 CONECT O1' 2 C1' H3 CONECT C3' 4 C2' O3' C4' H4 CONECT O3' 2 C3' H5 CONECT C4' 4 C3' O4' C5' H6 CONECT O4' 2 C4' H7 CONECT C5' 4 C4' O5' C6' H8 CONECT O5' 2 C5' H9 CONECT C6' 4 C5' O6' H10 H11 CONECT O6' 2 C6' C1 CONECT C1 4 O6' O5 C2 H12 CONECT O5 2 C1 C5 CONECT C5 4 O5 C4 C6 H13 CONECT C4 4 C5 O4 C3 H14 CONECT O4 2 C4 H15 CONECT C3 4 C4 O3 C2 H16 CONECT O3 2 C3 H17 CONECT C2 4 C1 C3 O2 H18 CONECT O2 2 C2 H19 CONECT C6 4 C5 O6 H20 H21 CONECT O6 2 C6 H22 CONECT H1 1 C1' CONECT H2 1 C1' CONECT H3 1 O1' CONECT H4 1 C3' CONECT H5 1 O3' CONECT H6 1 C4' CONECT H7 1 O4' CONECT H8 1 C5' CONECT H9 1 O5' CONECT H10 1 C6' CONECT H11 1 C6' CONECT H12 1 C1 CONECT H13 1 C5 CONECT H14 1 C4 CONECT H15 1 O4 CONECT H16 1 C3 CONECT H17 1 O3 CONECT H18 1 C2 CONECT H19 1 O2 CONECT H20 1 C6 CONECT H21 1 C6 CONECT H22 1 O6 END HET ISL 45 HETNAM ISL 6-O-alpha-D-glucopyranosyl-D-fructose FORMUL ISL C12 H22 O11 RESIDUE ISM 26 CONECT O1 1 C1 CONECT C1 3 O1 C2 OX0 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 H11N H12N CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 O2 O3 CONECT O2 1 C9 CONECT O3 2 C9 C10 CONECT C10 4 O3 H101 H102 H103 CONECT OX0 2 C1 HX0 CONECT HX0 1 OX0 CONECT H3 1 C3 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET ISM 26 HETNAM ISM 5-AMINO-2-(2-METHOXY-2-OXOETHYL)BENZOIC ACID FORMUL ISM C10 H11 N1 O4 RESIDUE ISN 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT N1 3 C6 C10 H1 CONECT C6 3 C1 C5 N1 CONECT C7 3 C1 C10 O8 CONECT C10 3 N1 C7 O11 CONECT O8 1 C7 CONECT O11 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 N1 END HET ISN 16 HETNAM ISN ISATIN FORMUL ISN C8 H5 N1 O2 RESIDUE ISO 23 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 HN11 HN12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C1' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C4 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET ISO 23 HETNAM ISO PARA-ISOPROPYLANILINE FORMUL ISO C9 H13 N1 RESIDUE ISP 17 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 O1P H2 CONECT C3 4 C2 H31 H32 H33 CONECT P 4 O1P O2P O3P O4P CONECT O1P 2 C2 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 1 P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET ISP 17 HETNAM ISP PHOSPHORYLISOPROPANE FORMUL ISP C3 H9 O4 P1 RESIDUE ISQ 17 CONECT C1 3 N2 C8A H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET ISQ 17 HETNAM ISQ ISOQUINOLINE FORMUL ISQ C9 H7 N1 RESIDUE ISS 22 CONECT CAG 3 OAH CAI HAG CONECT OAH 1 CAG CONECT CAI 3 CAG CAJ HAI CONECT CAJ 3 CAI NAK HAJ CONECT NAK 3 CAJ CAL HNAK CONECT CAL 4 NAK CAM HAL HALA CONECT CAM 3 CAL OAN CAO CONECT OAN 1 CAM CONECT CAO 4 CAM CAP HAO HAOA CONECT CAP 4 CAO OAQ HAP HAPA CONECT OAQ 2 CAP HOAQ CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HNAK 1 NAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HOAQ 1 OAQ END HET ISS 22 HETNAM ISS (2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal FORMUL ISS C7 H11 N1 O3 RESIDUE IST 29 CONECT C2 4 C5 H21 H23 H22 CONECT C5 4 C2 C8 H51 H52 CONECT C8 4 C5 C10 CA1 H8 CONECT C10 4 C8 H101 H102 H103 CONECT CA1 4 C8 C16 N11 HA1 CONECT C16 4 CA1 O18 CA2 H16 CONECT O18 2 C16 H18 CONECT CA2 4 C16 C23 HA21 HA22 CONECT C23 3 CA2 O24 O25 CONECT O24 2 C23 H24 CONECT O25 1 C23 CONECT N11 3 CA1 H11 H12 CONECT H21 1 C2 CONECT H23 1 C2 CONECT H22 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HA1 1 CA1 CONECT H16 1 C16 CONECT H18 1 O18 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT H24 1 O24 CONECT H11 1 N11 CONECT H12 1 N11 END HET IST 29 HETNAM IST ISOSTATINE FORMUL IST C8 H17 N1 O3 RESIDUE ISU 14 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 4 C1 SE HC21 HC22 CONECT SE 2 C2 C3 CONECT C3 3 SE N1 N2 CONECT N1 3 C3 HN11 HN12 CONECT N2 2 C3 HN2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 END HET ISU 14 HETNAM ISU SE-ETHYL-ISOSELENOUREA FORMUL ISU C3 H8 N2 Se1 RESIDUE ISW 77 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C1D C4D CONECT C1A 3 NA C2A CHA CONECT O1A 1 CGA CONECT C1B 3 NB C2B CHB CONECT C1C 3 NC C2C CHC CONECT C1D 3 ND C2D CHD CONECT O1D 2 CGD HO1D CONECT C2A 3 C1A C3A CAA CONECT O2A 2 CGA HO2A CONECT C2B 3 C1B C3B CMB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT O2D 1 CGD CONECT C3A 3 C2A C4A CMA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 4 NB C3B CHC H33 CONECT C4C 3 NC C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 3 C3B CBB HAB CONECT CAC 3 C3C CBC HAC CONECT CAD 4 C3D CBD HAD HADA CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 3 CAB HBB HBBA CONECT CBC 3 CAC HBC HBCA CONECT CBD 4 CAD CGD HBD HBDA CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C4A HHB CONECT CHC 4 C1C C4B HHC H34 CONECT CHD 3 C1D C4C HHD CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT HO1D 1 O1D CONECT HO2A 1 O2A CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD CONECT H33 1 C4B CONECT H34 1 CHC END HET ISW 77 HETSYN ISW Isoporphyrin containing Fe HETNAM ISW {3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-d HETNAM 2 ISW ihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~2 HETNAM 3 ISW 4~]dipropanoato(2-)}iron FORMUL ISW C34 H34 Fe1 N4 O4 RESIDUE ISX 44 CONECT O6 2 C6 H6 CONECT C5 4 N5 C4 H5C1 H5C2 CONECT N5 3 C5 C1 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1A CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HA CONECT C2 4 C3 C1 C6 H2 CONECT C1 4 N5 C2 H1C1 H1C2 CONECT C1A 4 O4 C2A O5A H1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HB CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HC CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C4A HD CONECT C5A 4 C4A C6A O5A H5A CONECT C6 4 O6 C2 H6C1 H6C2 CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 C6A H6A CONECT O5A 2 C1A C5A CONECT H6 1 O6 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5 1 N5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT HB 1 O2A CONECT H3A 1 C3A CONECT HC 1 O3A CONECT H4A 1 C4A CONECT HD 1 O4A CONECT H5A 1 C5A CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A 1 O6A END HET ISX 44 HETNAM ISX GLUCOSE BETA-1,3-ISOFAGAMINE FORMUL ISX C12 H23 N1 O8 RESIDUE ISY 26 CONECT P1 4 O2 O4 O5 O6 CONECT O2 2 P1 P3 CONECT P3 4 O2 O7 O8 S9 CONECT O4 2 P1 HO4 CONECT O5 1 P1 CONECT O6 2 P1 HO6 CONECT O7 1 P3 CONECT O8 2 P3 HO8 CONECT S9 2 P3 C10 CONECT C10 4 S9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H13 H13A H13B CONECT C14 3 C12 H14 H14A CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 END HET ISY 26 HETSYN ISY Isopentyl S-Thiolodiphosphate HETNAM ISY 3-methylbut-3-enylsulfanyl(phosphonooxy)phosphinic acid FORMUL ISY C5 H12 O6 P2 S1 RESIDUE ISZ 15 CONECT C2 3 C4 C1 H2 CONECT C4 3 C2 N1 H4 CONECT N1 2 C4 C5 CONECT C5 3 N1 C3 H5 CONECT C3 3 C5 C1 H3 CONECT C1 3 C2 C3 C6 CONECT C6 3 C1 O1 N2 CONECT O1 1 C6 CONECT N2 2 C6 N3 CONECT N3 2 N2 HN1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HN1 1 N3 END HET ISZ 15 HETSYN ISZ ISONIAZID; TUBAZID; RIMITSID; ISONICOTINYLHYDRAZINE; LA HETSYN 2 ISZ NIZID; NYDRAZID HETNAM ISZ 4-(DIAZENYLCARBONYL)PYRIDINE FORMUL ISZ C6 H5 N3 O1 RESIDUE IT1 47 CONECT C2 3 C3 N1 C2A CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 C5 N1 H6 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 2 CE C4A CONECT OP1 1 P CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT C5A 4 C5 OP4 H5A H5AA CONECT C4A 3 C4 NZ H4A CONECT O3 2 C3 HO3 CONECT N1 2 C2 C6 CONECT C2A 4 C2 H2A H2AA H2AB CONECT H6 1 C6 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT OXT 2 C HXT CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H4A 1 C4A CONECT HO3 1 O3 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT HXT 1 OXT END HET IT1 47 HETNAM IT1 (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymeth HETNAM 2 IT1 yl)pyridin-4-yl]methylideneamino]hexanoic acid FORMUL IT1 C14 H22 N3 O7 P1 RESIDUE IT2 18 CONECT N 3 CAE CAF CAH CONECT SAA 2 CAH HSAA CONECT SAB 1 CAH CONECT CAC 4 CAE OAG HAC HACA CONECT CAD 4 CAF OAG HAD HADA CONECT CAE 4 N CAC HAE HAEA CONECT CAF 4 N CAD HAF HAFA CONECT OAG 2 CAC CAD CONECT CAH 3 N SAA SAB CONECT HSAA 1 SAA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF END HET IT2 18 HETNAM IT2 morpholine-4-carbodithioic acid FORMUL IT2 C5 H9 N1 O1 S2 RESIDUE IT5 31 CONECT N11 1 CAD CONECT N22 3 CAJ CAK CAN CONECT SAB 1 CAN CONECT SAC 2 CAN HSAC CONECT CAD 2 N11 CAQ CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAO HAH CONECT CAI 3 CAG CAO HAI CONECT CAJ 4 N22 CAL HAJ HAJA CONECT CAK 4 N22 CAM HAK HAKA CONECT CAL 4 CAJ CAQ HAL HALA CONECT CAM 4 CAK CAQ HAM HAMA CONECT CAN 3 N22 SAB SAC CONECT CAO 3 CAH CAI CAQ CONECT CAQ 4 CAD CAL CAM CAO CONECT HSAC 1 SAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM END HET IT5 31 HETNAM IT5 4-cyano-4-phenylpiperidine-1-carbodithioic acid FORMUL IT5 C13 H14 N2 S2 RESIDUE ITA 38 CONECT C1 3 C2 C6 C26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C17 CONECT C8 3 C7 N9 O27 CONECT N9 3 C8 C10 S14 CONECT C10 4 N9 C11 H101 H102 CONECT C11 3 C10 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H13 CONECT S14 4 N9 O15 O16 C17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT C17 3 C7 S14 C18 CONECT C18 3 C17 C19 C26 CONECT C19 3 C18 O20 O25 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 H24 CONECT O25 1 C19 CONECT C26 3 C1 C18 H26 CONECT O27 1 C8 CONECT H24 1 O24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H26 1 C26 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 O13 END HET ITA 38 HETSYN ITA 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[ 1,2-D] HETSYN 2 ITA ISOTHIAZOLE-4-CARBOXYLIC ACID CARBOXYMETHYL ESTER HETNAM ITA {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[ HETNAM 2 ITA 1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID FORMUL ITA C16 H11 N1 O9 S1 RESIDUE ITB 32 CONECT C1 3 C10 C6 C2 CONECT C10 3 C1 C14 C9 CONECT C14 3 C10 O19 N15 CONECT O19 1 C14 CONECT N15 3 C14 C20 S16 CONECT C20 4 N15 C21 H201 H202 CONECT C21 3 C20 O23 O22 CONECT O23 2 C21 HO23 CONECT O22 1 C21 CONECT S16 4 N15 O18 O17 C9 CONECT O18 1 S16 CONECT O17 1 S16 CONECT C9 3 C10 S16 C8 CONECT C8 3 C9 C11 C7 CONECT C11 3 C8 O13 O12 CONECT O13 1 C11 CONECT O12 2 C11 HO12 CONECT C7 3 C8 C6 H7 CONECT C6 3 C1 C7 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO23 1 O23 CONECT HO12 1 O12 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET ITB 32 HETSYN ITB 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[1,2-D]I HETSYN 2 ITB SOTHIAZOLE-4-CARBOXYLIC ACID HETNAM ITB 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHI HETNAM 2 ITB AZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE FORMUL ITB C14 H9 N1 O7 S1 RESIDUE ITC 56 CONECT C1 3 O1 C2 C4B CONECT O1 1 C1 CONECT C2 3 C1 C2' C3 CONECT C2' 3 C2 O2' N2' CONECT O2' 1 C2' CONECT N2' 3 C2' H2'1 H2'2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 4 C3 N4 C4A H4 CONECT N4 3 C4 C4' C4D CONECT C4' 4 N4 H4'1 H4'2 H4'3 CONECT C4D 4 N4 H4D1 H4D2 H4D3 CONECT C4A 4 C4 C5 C4B H4A CONECT C5 4 C4A C5A H51C H52C CONECT C5A 4 C5 C6 C5B H5A CONECT C6 4 C5A O6 C6' C6A CONECT O6 2 C6 C11 CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C6A 3 C6 C7 C6B CONECT C7 3 C6A CL7 C8 CONECT CL7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C6B CONECT O10 2 C10 H10 CONECT C6B 3 C6A C10 C11 CONECT O11 1 C11 CONECT C5B 4 C5A C12 H5B1 H5B2 CONECT C12 3 C5B O12 C4B CONECT O12 1 C12 CONECT C4B 4 C1 C4A C12 O4B CONECT O4B 2 C4B H4B CONECT C11 3 O6 C6B O11 CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4A CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT H4D1 1 C4D CONECT H4D2 1 C4D CONECT H4D3 1 C4D CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H5A 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 O10 CONECT H4B 1 O4B END HET ITC 56 HETSYN ITC (4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-O HETSYN 2 ITC XO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8 HETSYN 3 ITC A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTH HETSYN 4 ITC ALENE-2-CARBOXAMIDE HETNAM ITC ISO-7-CHLORTETRACYCLINE FORMUL ITC C22 H23 Cl1 N2 O8 RESIDUE ITD 61 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C2 C4 CONECT S1 2 C4 C5 CONECT C2 4 C1 N1 C3 C6 CONECT N2 3 C4 C6 C7 CONECT S2 2 C8 C9 CONECT C3 4 C2 H3 H3A H3B CONECT N3 3 C9 C10 HN3 CONECT C4 3 N1 S1 N2 CONECT N4 2 C9 C16 CONECT C5 3 S1 C7 H5 CONECT C6 4 C2 N2 H6 H6A CONECT C7 3 N2 C5 C8 CONECT C8 4 S2 C7 H8 H8A CONECT C9 3 S2 N3 N4 CONECT C10 4 N3 C11 C15 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C10 C14 H15 H15A CONECT C16 4 N4 C17 C21 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C16 C20 H21 H21A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 END HET ITD 61 HETNAM ITD (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-y HETNAM 2 ITD l)methyl N,N'-dicyclohexylimidothiocarbamate FORMUL ITD C21 H34 N4 S2 RESIDUE ITE 25 CONECT N1 2 C10 C1 CONECT N3 3 C5 C6 H81 CONECT C4 3 C7 C3 N2 CONECT C5 3 N3 N2 N4 CONECT C6 4 N3 H6 H6A H9 CONECT C7 3 C4 C8 N4 CONECT C8 3 C7 C1 H8 CONECT C10 3 N1 N5 H10 CONECT C1 3 N1 C8 C2 CONECT C2 3 C1 C3 C9 CONECT C3 3 C4 C2 H3 CONECT N2 3 C4 C5 HN2 CONECT N4 2 C5 C7 CONECT C9 3 C2 O1 N5 CONECT O1 1 C9 CONECT N5 3 C10 C9 HN5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT HN2 1 N2 CONECT H81 1 N3 CONECT H9 1 C6 END HET ITE 25 HETNAM ITE 2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin HETNAM 2 ITE -8-one FORMUL ITE C10 H9 N5 O1 RESIDUE ITI 72 CONECT C4 3 C5 C10 H4 CONECT C5 3 C4 C16 H5 CONECT C6 3 C17 C2 H6 CONECT C7 3 C17 C3 H7 CONECT C8 3 C11 C18 H8 CONECT C10 3 C4 C20 H10 CONECT C13 3 C15 C21 H13 CONECT C15 3 C13 N34 H15 CONECT C17 3 C6 C7 C33 CONECT C20 3 C10 C14 N40 CONECT C21 3 C13 C23 N35 CONECT C22 3 C16 C23 N36 CONECT C24 3 N34 N35 N39 CONECT C26 3 C27 N37 H26 CONECT C28 3 C33 N40 O41 CONECT C1 3 C2 C3 H1 CONECT C2 3 C6 C1 H2 CONECT C3 3 C7 C1 H3 CONECT C9 3 C12 C18 H9 CONECT C11 3 C8 C19 H11 CONECT C12 3 C9 C19 H12 CONECT C14 3 C20 C16 H14 CONECT C16 3 C5 C22 C14 CONECT C18 3 C8 C9 N38 CONECT C19 3 C11 C12 N39 CONECT C23 3 C21 C22 N37 CONECT C25 3 N36 N37 S43 CONECT C27 3 C26 S43 H27 CONECT C29 4 C31 N38 H29 H29A CONECT C30 4 C32 N38 H30 H30A CONECT C31 4 C29 O42 H31 H31A CONECT C32 4 C30 O42 H32 H32A CONECT C33 4 C17 C28 H33 H33A CONECT N34 2 C15 C24 CONECT N35 2 C21 C24 CONECT N36 2 C22 C25 CONECT N37 3 C26 C23 C25 CONECT N38 3 C18 C29 C30 CONECT N39 3 C24 C19 HN39 CONECT N40 3 C20 C28 HN40 CONECT O41 1 C28 CONECT O42 2 C31 C32 CONECT S43 2 C25 C27 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN39 1 N39 CONECT HN40 1 N40 END HET ITI 72 HETNAM ITI N-[3-(5-{2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-y HETNAM 2 ITI l}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-phenylaceta HETNAM 3 ITI mide FORMUL ITI C33 H29 N7 O2 S1 RESIDUE ITL 124 CONECT C8 4 C14 C9 C7 H8 CONECT C5 4 C6 C4 C10 H5 CONECT C6 4 C5 C7 H6 H6A CONECT O6 1 C34 CONECT N1 3 C27 C33 C26 CONECT C2 4 C1 C3 H2 H2A CONECT N3 3 C30 C37 C31 CONECT C4 4 C5 C3 H4 H4A CONECT O1 2 C24 HO1 CONECT C24 3 O1 O2 C23 CONECT O2 1 C24 CONECT C23 4 C24 C22 H23 H23A CONECT C22 4 C23 C20 H22 H22A CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C8 C15 C13 H14 CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H18 H18A H18B CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 4 C8 C11 C10 H9 CONECT C7 4 C8 C6 H7 H7A CONECT C10 4 C5 C9 C19 C1 CONECT C19 4 C10 H19 H19A H19B CONECT C1 4 C2 C10 H1 H1A CONECT C3 4 C2 C4 N4 H3 CONECT N4 3 C3 C41 HN4 CONECT C41 3 N4 O C40 CONECT O 1 C41 CONECT C40 4 C41 C39 H40 H40A CONECT C39 4 C40 C35 H39 H39A CONECT C35 4 C39 C36 N2 H35 CONECT C36 3 C35 O9 O8 CONECT O9 1 C36 CONECT O8 2 C36 HO8 CONECT N2 3 C35 C29 C28 CONECT C29 4 N2 C30 H29 H29A CONECT C30 4 N3 C29 H30 H30A CONECT C37 4 N3 C38 H37 H37A CONECT C38 3 C37 O11 O10 CONECT O11 1 C38 CONECT O10 2 C38 HO10 CONECT C31 4 N3 C32 H31 H31A CONECT C32 3 C31 O13 O4 CONECT O13 2 C32 HO13 CONECT O4 1 C32 CONECT C28 4 N2 C27 H28 H28A CONECT C27 4 N1 C28 H27 H27A CONECT C33 4 N1 C34 H33 H33A CONECT C34 3 O6 C33 O7 CONECT O7 2 C34 HO7 CONECT C26 4 N1 C25 H26 H26A CONECT C25 3 C26 O12 O3 CONECT O12 2 C25 HO12 CONECT O3 1 C25 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO1 1 O1 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H35 1 C35 CONECT HO8 1 O8 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HO10 1 O10 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO13 1 O13 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HO7 1 O7 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO12 1 O12 END HET ITL 124 HETNAM ITL (3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl HETNAM 2 ITL )amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid FORMUL ITL C41 H66 N4 O13 RESIDUE ITM 21 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 O7 C3 H2 CONECT O7 2 C2 MG CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT MG 1 O7 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET ITM 21 HETNAM ITM ISOCITRIC ACID-MAGNESIUM COMPLEX FORMUL ITM C6 H7 Mg1 O7 RESIDUE ITP 34 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 P3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT P1 4 O1 OP1 OP2 OP3 CONECT OP1 2 P1 HP1 CONECT OP2 2 P1 HP2 CONECT OP3 1 P1 CONECT P3 4 O3 O10 O11 O12 CONECT O10 2 P3 H10 CONECT O11 1 P3 CONECT O12 2 P3 H12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HP1 1 OP1 CONECT HP2 1 OP2 CONECT H10 1 O10 CONECT H12 1 O12 END HET ITP 34 HETSYN ITP INOSITOL 1,3-BISPHOSPHATE HETNAM ITP PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOO HETNAM 2 ITP XY-CYCLOHEXYL) ESTER FORMUL ITP C6 H14 O12 P2 RESIDUE ITQ 63 CONECT C1 4 C2 C20 H1 H1A CONECT N1 2 C8 C9 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C17 C18 C21 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C19 C20 C25 CONECT C4 4 C3 C5 H4 H4A CONECT N4 3 C23 C28 HN4 CONECT O4 2 C21 C25 CONECT C5 3 C4 C6 C20 CONECT O5 1 C8 CONECT C6 3 C5 C7 C19 CONECT O6 2 C22 C27 CONECT C7 3 C6 C8 C10 CONECT C8 3 N1 O5 C7 CONECT C9 3 N1 C10 H9 CONECT C10 3 C7 C9 C11 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 N2 C12 C16 CONECT C18 3 N2 C11 C19 CONECT C19 3 N3 C6 C18 CONECT C20 3 C1 N3 C5 CONECT C21 4 N2 O4 C22 C26 CONECT C22 4 O6 C21 C23 H22 CONECT C23 4 N4 C22 C24 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N3 O4 C24 H25 CONECT C26 4 C21 H26 H26A H26B CONECT C27 4 O6 H27 H27A H27B CONECT C28 4 N4 H28 H28A H28B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET ITQ 63 HETSYN ITQ Staurosporine Analogue - AFN941 HETNAM ITQ 1,2,3,4-Tetrahydrogen Staurosporine FORMUL ITQ C28 H28 N4 O3 RESIDUE ITR 25 CONECT N 2 CA HN CONECT CA 3 N CB C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HXT 1 OXT END HET ITR 25 HETNAM ITR IMINO-TRYPTOPHAN FORMUL ITR C11 H10 N2 O2 RESIDUE ITS 44 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 P3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 P5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT P1 4 O1 OP1 OP2 OP3 CONECT OP1 1 P1 CONECT OP2 2 P1 HO2 CONECT OP3 2 P1 HO3 CONECT P3 4 O3 O10 O11 O12 CONECT O10 1 P3 CONECT O11 2 P3 HOB CONECT O12 2 P3 HOC CONECT P4 4 O4 OP4 OP5 OP6 CONECT OP4 2 P4 HO4 CONECT OP5 2 P4 HO5 CONECT OP6 1 P4 CONECT P5 4 O5 OP7 OP8 OP9 CONECT OP7 2 P5 HO7 CONECT OP8 2 P5 HO8 CONECT OP9 1 P5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HO2 1 OP2 CONECT HO3 1 OP3 CONECT HOB 1 O11 CONECT HOC 1 O12 CONECT HO4 1 OP4 CONECT HO5 1 OP5 CONECT HO7 1 OP7 CONECT HO8 1 OP8 END HET ITS 44 HETNAM ITS INOSITOL 1,3,4,5-TETRAKISPHOSPHATE FORMUL ITS C6 H16 O18 P4 RESIDUE ITT 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG H2G CONECT O3G 2 PG H3G CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H3 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 2 C6 HO6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H2G 1 O2G CONECT H3G 1 O3G CONECT H2B 1 O2B CONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HO6 1 O6 CONECT H2 1 C2 END HET ITT 46 HETSYN ITT INOSINE TRIPHOSPHATE HETNAM ITT INOSINE 5'-TRIPHOSPHATE FORMUL ITT C10 H15 N4 O14 P3 RESIDUE ITU 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 S H21 H22 CONECT S 2 C2 C3 CONECT C3 3 S N1 N2 CONECT N1 3 C3 HN11 HN12 CONECT N2 2 C3 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 END HET ITU 14 HETNAM ITU ETHYLISOTHIOUREA FORMUL ITU C3 H8 N2 S1 RESIDUE IU 34 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 I5 CONECT C6 3 N1 C5 H6 CONECT I5 1 C5 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H6 1 C6 END HET IU 34 HETNAM IU 5-IODOURIDINE-5'-MONOPHOSPHATE FORMUL IU C9 H12 I1 N2 O9 P1 RESIDUE IU5 68 CONECT C1 4 C10 C2 HC11 HC12 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H171 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT O1A 2 C7 HOA1 CONECT O1B 2 C3 HOB1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C20 4 C17 C21 C22 H201 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 O4 O4A CONECT C3 4 O1B C2 C4 HC31 CONECT C4 4 C3 C5 HC41 HC42 CONECT O4 1 C24 CONECT O4A 2 C24 HOA4 CONECT C5 4 C10 C4 C6 HC51 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 O1A C6 C8 HC71 CONECT C8 4 C14 C7 C9 HC81 CONECT C9 4 C10 C11 C8 HC91 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HOA1 1 O1A CONECT HOB1 1 O1B CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HOA4 1 O4A CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT HC91 1 C9 END HET IU5 68 HETNAM IU5 ISO-URSODEOXYCHOLIC ACID FORMUL IU5 C24 H40 O4 RESIDUE IU6 74 CONECT C1 4 C10 C2 HC11 HC12 CONECT C10 4 C1 C19 C5 C9 CONECT C11 4 C12 C9 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H171 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT O1A 2 C7 HOA1 CONECT O1B 2 C3 HOB1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C20 4 C17 C21 C22 H201 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 O4 O4A CONECT C3 4 O1B C2 C4 HC31 CONECT C4 4 C3 C5 HC41 HC42 CONECT O4 1 C24 CONECT O4A 2 C24 HOA4 CONECT C5 4 C10 C4 C6 HC51 CONECT C6 4 C5 C26 C7 HC61 CONECT C26 4 C6 C25 H261 H262 CONECT C25 4 C26 H251 H252 H253 CONECT C7 4 O1A C6 C8 HC71 CONECT C8 4 C14 C7 C9 HC81 CONECT C9 4 C10 C11 C8 HC91 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HOA1 1 O1A CONECT HOB1 1 O1B CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HOA4 1 O4A CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT HC91 1 C9 END HET IU6 74 HETNAM IU6 6-ETHYL-ISO-URSODEOXYCHOLIC ACID FORMUL IU6 C26 H44 O4 RESIDUE IUG 76 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 PBT CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 CAT CONECT C1' 4 C2' O4' NBQ H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PBS CONECT OAA 1 CBF CONECT OAB 1 CBG CONECT OAC 1 NBR CONECT OAD 1 PBS CONECT OAE 1 PBT CONECT OAK 2 NBR HOAK CONECT OAL 2 PBS HOAL CONECT OAM 2 PBT HOAM CONECT CAN 3 CAO CAP HAN CONECT CAO 3 CAN CAQ HAO CONECT CAP 3 CAN CBD HAP CONECT CAQ 3 CAO CBE HAQ CONECT CAR 3 CAS CBF HAR CONECT CAS 3 CAR NBQ HAS CONECT CAT 4 O6 CBD HAT HATA CONECT NAW 3 CBF CBG HNAW CONECT OBC 2 PBS PBT CONECT CBD 3 CAP CAT CBE CONECT CBE 3 CAQ CBD NBR CONECT CBF 3 OAA CAR NAW CONECT CBG 3 OAB NAW NBQ CONECT NBQ 3 C1' CAS CBG CONECT NBR 3 OAC OAK CBE CONECT PBS 4 O5' OAD OAL OBC CONECT PBT 4 O1 OAE OAM OBC CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HOAM 1 OAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAW 1 NAW END HET IUG 76 HETNAM IUG 1-(2-NITROPHENYL)ETHYL UDP-GALACTOSE FORMUL IUG C22 H30 N3 O19 P2 1+ RESIDUE IUM 3 CONECT U 2 O1 O2 CONECT O1 1 U CONECT O2 1 U END HET IUM 3 HETNAM IUM URANYL (VI) ION FORMUL IUM O2 U1 2+ RESIDUE IUP 18 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 N3 O11 CONECT C6 3 N1 C5 O13 CONECT N3 3 C2 C4 H31 CONECT O11 1 C2 CONECT C4 3 N3 C5 N9 CONECT C5 4 C6 C4 N7 O2 CONECT N9 2 C4 C8 CONECT O13 1 C6 CONECT N7 3 C5 C8 H7 CONECT C8 3 N9 N7 O24 CONECT O24 1 C8 CONECT O2 2 C5 O3 CONECT O3 2 O2 H3 CONECT H3 1 O3 CONECT H31 1 N3 CONECT H1 1 N1 CONECT H7 1 N7 END HET IUP 18 HETNAM IUP 5-(HYDRO)PEROXOISOURATE FORMUL IUP C5 H4 N4 O5 RESIDUE IUR 12 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 I5 CONECT C6 3 N1 C5 H6 CONECT I5 1 C5 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H6 1 C6 END HET IUR 12 HETNAM IUR 5-IODOURACIL FORMUL IUR C4 H3 I1 N2 O2 RESIDUE IV2 19 CONECT C1 3 C2 C3 C8 CONECT C2 4 C1 H21C H22C H23C CONECT C3 3 C1 C4 CL CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C8 S CONECT C7 3 N1 N3 S CONECT C8 3 C1 C6 N1 CONECT N1 2 C7 C8 CONECT N3 3 C7 H31N H32N CONECT S 2 C6 C7 CONECT CL 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H31N 1 N3 CONECT H32N 1 N3 END HET IV2 19 HETNAM IV2 5-chloranyl-4-methyl-1,3-benzothiazol-2-amine FORMUL IV2 C8 H7 Cl1 N2 S1 RESIDUE IV7 51 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 H13 CONECT C6 3 C5 C1 H6 CONECT C15 3 C10 C14 H15 CONECT C4 3 C5 N3 H4 CONECT C5 3 C6 C4 C23 CONECT C23 3 C5 C22 C24 CONECT C11 3 C12 C10 C17 CONECT C10 3 C15 C11 C9 CONECT C1 3 C6 C2 O7 CONECT C14 3 C13 C15 F16 CONECT C22 3 C23 C29 N26 CONECT C24 3 C23 C28 N25 CONECT C2 3 C1 N3 N8 CONECT C17 3 C11 N20 O19 CONECT C29 4 C22 N20 H291 H292 CONECT C9 4 C10 C18 O7 H9 CONECT C28 4 C24 H281 H282 H283 CONECT C18 4 C9 H181 H182 H183 CONECT C27 4 N26 H271 H272 H273 CONECT C21 4 N20 H211 H212 H213 CONECT N3 2 C4 C2 CONECT N25 2 C24 N26 CONECT N26 3 C22 C27 N25 CONECT N20 3 C17 C29 C21 CONECT N8 3 C2 H81N H82N CONECT O19 1 C17 CONECT O7 2 C1 C9 CONECT F16 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H81N 1 N8 CONECT H82N 1 N8 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET IV7 51 HETNAM IV7 (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dih HETNAM 2 IV7 ydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiaz HETNAM 3 IV7 acyclotetradecin-15(10H)-one FORMUL IV7 C21 H22 F1 N5 O2 RESIDUE IVA 17 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET IVA 17 HETNAM IVA ISOVALERIC ACID FORMUL IVA C5 H10 O2 RESIDUE IVF 45 CONECT C1 3 O1 CH3 N2 CONECT O1 1 C1 CONECT CH3 4 C1 I1 H1 H2 CONECT I1 1 CH3 CONECT N2 3 C1 CA2 H4 CONECT CA2 4 N2 C2 CB2 H5 CONECT C2 3 CA2 O2 N CONECT O2 1 C2 CONECT CB2 4 CA2 CG1 CG2 H6 CONECT CG1 4 CB2 H7 H8 H9 CONECT CG2 4 CB2 H10 H11 H12 CONECT N 3 C2 CA H13 CONECT CA 4 N C CB H14 CONECT C 3 CA O NXT CONECT O 1 C CONECT CB 4 CA CG H15 H16 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H17 CONECT CD2 3 CG CE2 H18 CONECT CE1 3 CD1 CZ H19 CONECT CE2 3 CD2 CZ H20 CONECT CZ 3 CE1 CE2 H21 CONECT NXT 3 C H22 H23 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H4 1 N2 CONECT H5 1 CA2 CONECT H6 1 CB2 CONECT H7 1 CG1 CONECT H8 1 CG1 CONECT H9 1 CG1 CONECT H10 1 CG2 CONECT H11 1 CG2 CONECT H12 1 CG2 CONECT H13 1 N CONECT H14 1 CA CONECT H15 1 CB CONECT H16 1 CB CONECT H17 1 CD1 CONECT H18 1 CD2 CONECT H19 1 CE1 CONECT H20 1 CE2 CONECT H21 1 CZ CONECT H22 1 NXT CONECT H23 1 NXT END HET IVF 45 HETSYN IVF iodoacetyl-valyl-phenylalanyl-amide HETNAM IVF N-(iodoacetyl)-L-valyl-L-phenylalaninamide FORMUL IVF C16 H22 I1 N3 O3 RESIDUE IVH 45 CONECT S 2 C4 C5 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C5 C6 CONECT O1 2 C10 C13 CONECT C2 4 C1 C3 H2 H2A CONECT N2 2 C5 C8 CONECT O2 2 C14 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C8 C9 C10 CONECT O3 2 C12 HO3 CONECT C4 4 S C3 H4 H4A CONECT N4 2 C7 C9 CONECT O4 2 C11 HO4 CONECT C5 3 S N1 N2 CONECT N5 3 C6 HN5 HN5A CONECT C6 3 N1 N5 C7 CONECT C7 3 N4 C6 C8 CONECT C8 3 N2 N3 C7 CONECT C9 3 N3 N4 H9 CONECT C10 4 O1 N3 C11 H10 CONECT C11 4 O4 C10 C12 H11 CONECT C12 4 O3 C11 C13 H12 CONECT C13 4 O1 C12 C14 H13 CONECT C14 4 O2 C13 H14 H14A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 END HET IVH 45 HETNAM IVH 2-(butylsulfanyl)adenosine FORMUL IVH C14 H21 N5 O4 S1 RESIDUE IVK 58 CONECT C1 4 C2 C5 C6 H1 CONECT C2 4 C1 C3 C7 H2 CONECT C3 4 C2 N4 H31C H32C CONECT N4 3 C3 C5 C33 CONECT C5 4 C1 N4 H51C H52C CONECT C6 3 C1 O10 N11 CONECT C7 3 C2 N8 O9 CONECT N8 3 C7 C19 H8 CONECT O9 1 C7 CONECT O10 1 C6 CONECT N11 3 C6 C12 H11 CONECT C12 3 N11 C17 C35 CONECT C14 3 C15 C16 CL1 CONECT C15 3 C14 C17 H15 CONECT C16 3 C14 C35 H16 CONECT C17 3 C12 C15 H17 CONECT CL1 1 C14 CONECT C19 3 N8 C20 C24 CONECT C20 3 C19 C23 H20 CONECT C21 3 C22 C23 N25 CONECT C22 3 C21 C24 H22 CONECT C23 3 C20 C21 H23 CONECT C24 3 C19 C22 F32 CONECT N25 3 C21 C26 C30 CONECT C26 3 N25 C29 H26 CONECT C27 3 C28 C29 H27 CONECT C28 3 C27 C30 H28 CONECT C29 3 C26 C27 H29 CONECT C30 3 N25 C28 O31 CONECT O31 1 C30 CONECT F32 1 C24 CONECT C33 4 N4 C34 H331 H332 CONECT C34 4 C33 F35 F36 F30 CONECT F35 1 C34 CONECT F36 1 C34 CONECT F30 1 C34 CONECT C35 3 C12 C16 H35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H11 1 N11 CONECT H8 1 N8 CONECT H17 1 C17 CONECT H35 1 C35 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H28 1 C28 END HET IVK 58 HETNAM IVK (3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN HETNAM 2 IVK -1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3 HETNAM 3 IVK ,4-DICARBOXAMIDE FORMUL IVK C25 H21 Cl1 F4 N4 O3 RESIDUE IVL 30 CONECT CAF 4 CAE N3 HAF1 HAF2 CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT CAD 4 CAE CAA HAD1 HAD2 CONECT CAA 4 CAD N3 HAA1 HAA2 CONECT CAH 4 N3 HAH1 HAH2 HAH3 CONECT CAJ 4 CAK N3 HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 3 CAL OAB OAC CONECT N3 4 CAF CAA CAH CAJ CONECT OAB 1 CAM CONECT OAC 2 CAM HAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAC 1 OAC END HET IVL 30 HETNAM IVL 1-(3-carboxypropyl)-1-methylpyrrolidin-1-ium FORMUL IVL C9 H18 N1 O2 1+ RESIDUE IVM 136 CONECT C1 4 C2 H1 H1A H1B CONECT O1 2 C5 C6 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C19 C20 CONECT C3 4 C2 C4 C5 H3 CONECT O3 2 C22 C23 CONECT C4 4 C3 H4 H4A H4B CONECT O4 2 C24 C25 CONECT C5 4 O1 C3 C9 H5 CONECT O5 2 C27 C28 CONECT C6 4 O1 C7 C11 O14 CONECT O6 2 C29 HO6 CONECT C7 4 C6 C8 H7 H7A CONECT O7 2 C25 C30 CONECT C8 4 C7 C9 H8 H8A CONECT O8 2 C20 C32 CONECT C9 4 C5 C8 C10 H9 CONECT O9 2 C40 C41 CONECT C10 4 C9 H10 H10A H10B CONECT O10 2 C42 HO10 CONECT C11 4 C6 C12 H11 H11A CONECT O11 1 C46 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 C46 CONECT C13 4 C12 C14 H13 H13A CONECT O13 2 C47 HO13 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C6 C14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H18 H18A H18B CONECT C19 4 O2 C17 C34 H19 CONECT C20 4 O2 O8 C21 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 O3 C21 C24 H22 CONECT C23 4 O3 H23 H23A H23B CONECT C24 4 O4 C22 C32 H24 CONECT C25 4 O4 O7 C26 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 O5 C26 C29 H27 CONECT C28 4 O5 H28 H28A H28B CONECT C29 4 O6 C27 C30 H29 CONECT C30 4 O7 C29 C31 H30 CONECT C31 4 C30 H31 H31A H31B CONECT C32 4 O8 C24 C33 H32 CONECT C33 4 C32 H33 H33A H33B CONECT C34 4 C19 C35 C36 H34 CONECT C35 4 C34 H35 H35A H35B CONECT C36 3 C34 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C47 CONECT C40 4 O9 C39 H40 H40A CONECT C41 4 O9 C42 C47 H41 CONECT C42 4 O10 C41 C43 H42 CONECT C43 3 C42 C44 C48 CONECT C44 3 C43 C45 H44 CONECT C45 4 C44 C46 C47 H45 CONECT C46 3 O11 O12 C45 CONECT C47 4 O13 C39 C41 C45 CONECT C48 4 C43 H48 H48A H48B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 END HET IVM 136 HETSYN IVM 22,23-DIHYDROAVERMECTIN B1A; IVERMECTIN HETNAM IVM (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS HETNAM 2 IVM )-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetra HETNAM 3 IVM methyl-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,2 HETNAM 4 IVM 0b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-p HETNAM 5 IVM q][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6- HETNAM 6 IVM dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hex HETNAM 7 IVM opyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside FORMUL IVM C48 H74 O14 RESIDUE IVS 81 CONECT C57 4 O56 C76 H571 H572 CONECT O56 2 C57 C53 CONECT C53 3 O56 O75 C52 CONECT O75 1 C53 CONECT C52 4 C53 C51 H521 H522 CONECT C51 4 C52 O72 C23 H511 CONECT O72 2 C51 HO72 CONECT C23 4 C51 C58 N22 H231 CONECT C58 4 C23 C60 H581 H582 CONECT N22 3 C23 C21 H221 CONECT C21 3 N22 O19 C20 CONECT O19 1 C21 CONECT C20 4 C21 N19 C38 H201 CONECT N19 3 C20 C18 H191 CONECT C18 3 N19 O36 C17 CONECT O36 1 C18 CONECT C17 4 C18 N16 C25 H171 CONECT N16 3 C17 C12 H161 CONECT C12 3 N16 O15 C10 CONECT O15 1 C12 CONECT C10 4 C12 C2 H101 H102 CONECT C2 4 C10 C6 C1 HC21 CONECT C6 4 C2 HC61 HC62 HC63 CONECT C76 4 C57 H761 H762 H763 CONECT C60 4 C58 C67 C63 H601 CONECT C67 4 C60 H671 H672 H673 CONECT C63 4 C60 H631 H632 H633 CONECT C38 4 C20 C40 C44 H381 CONECT C40 4 C38 H401 H402 H403 CONECT C44 4 C38 H441 H442 H443 CONECT C25 4 C17 C27 C31 H251 CONECT C27 4 C25 H271 H272 H273 CONECT C31 4 C25 H311 H312 H313 CONECT C1 4 C2 HC11 HC12 HC13 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H511 1 C51 CONECT HO72 1 O72 CONECT H231 1 C23 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H221 1 N22 CONECT H201 1 C20 CONECT H191 1 N19 CONECT H171 1 C17 CONECT H161 1 N16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC21 1 C2 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H601 1 C60 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H633 1 C63 CONECT H381 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H251 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 END HET IVS 81 HETNAM IVS 3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3-METHYL-2-(3-METHYL- HETNAM 2 IVS BUTYRYLAMINO)-BUTYRYLAMINO)-BUTYRYLAMINO)-HEPTANOIC ACI HETNAM 3 IVS D ETHYL ESTER FORMUL IVS C25 H47 N3 O6 RESIDUE IVU 56 CONECT C29 4 C24 H291 H292 H293 CONECT C24 3 C29 C25 C23 CONECT C25 3 C24 C20 H25 CONECT C23 3 C24 C22 H23 CONECT C20 3 C25 C19 N21 CONECT C22 3 C23 N28 N21 CONECT N28 3 C22 H281 H282 CONECT C19 4 C20 C18 H191 H192 CONECT N21 2 C20 C22 CONECT C14 3 C13 C18 C15 CONECT C13 3 C14 C12 H13 CONECT C18 4 C19 C14 H181 H182 CONECT C16 3 C17 C26 C15 CONECT C12 3 C13 C17 C11 CONECT C17 3 C16 C12 H17 CONECT C10 4 C06 C11 H101 H102 CONECT N01 2 C02 C06 CONECT C02 3 N01 C03 N07 CONECT C09 4 C04 H091 H092 H093 CONECT C04 3 C09 C03 C05 CONECT C03 3 C02 C04 H03 CONECT C06 3 C10 N01 C05 CONECT N07 3 C02 C08 H07 CONECT N27 1 C26 CONECT C26 2 C16 N27 CONECT C05 3 C04 C06 H05 CONECT C11 4 C12 C10 H111 H112 CONECT C15 3 C14 C16 H15 CONECT C08 4 N07 H081 H082 H083 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H05 1 C05 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H093 1 C09 CONECT H03 1 C03 CONECT H07 1 N07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 END HET IVU 56 HETNAM IVU 3-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-5-{2-[4-METHY HETNAM 2 IVU L-6-(METHYLAMINO)PYRIDIN-2-YL]ETHYL}BENZONITRILE FORMUL IVU C24 H27 N5 RESIDUE IVV 81 CONECT CA1 4 CB1 C1 HA1 HA1A CONECT CB1 4 CA1 CG11 CG21 HB1 CONECT CG11 4 CB1 HG11 HG1A HG1B CONECT CG21 4 CB1 HG21 HG2A HG2B CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 CA2 HN1 CONECT CA2 4 N1 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG12 CG22 HB2 CONECT CG12 4 CB2 HG12 HG1C HG1D CONECT CG22 4 CB2 HG22 HG2C HG2D CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 3 CA3 O3 N4 CONECT O3 1 C3 CONECT CB3 4 CA3 CG13 CG23 HB3 CONECT CG13 4 CB3 HG13 HG1E HG1F CONECT CG23 4 CB3 HG23 HG2E HG2F CONECT N4 3 C3 CA4 HN4 CONECT O4 1 C5 CONECT P 4 CA4 CP O1P O2P CONECT C5 3 O4 O6 CP CONECT C6 4 O6 C7 H6 H6A CONECT O6 2 C5 C6 CONECT C7 4 C6 H7 H7A H7B CONECT CA4 4 N4 P CB4 HA4 CONECT CB4 4 CA4 CG4 HB4 HB4A CONECT CG4 4 CB4 CD1 CD2 HG4 CONECT CP 4 P C5 HP HPA CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT CD1 4 CG4 HD14 HD1A HD1B CONECT CD2 4 CG4 HD24 HD2A HD2B CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG11 CONECT HG1A 1 CG11 CONECT HG1B 1 CG11 CONECT HG21 1 CG21 CONECT HG2A 1 CG21 CONECT HG2B 1 CG21 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HG12 1 CG12 CONECT HG1C 1 CG12 CONECT HG1D 1 CG12 CONECT HG22 1 CG22 CONECT HG2C 1 CG22 CONECT HG2D 1 CG22 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HG13 1 CG13 CONECT HG1E 1 CG13 CONECT HG1F 1 CG13 CONECT HG23 1 CG23 CONECT HG2E 1 CG23 CONECT HG2F 1 CG23 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HA4 1 CA4 CONECT HB4 1 CB4 CONECT HB4A 1 CB4 CONECT HG4 1 CG4 CONECT HP 1 CP CONECT HPA 1 CP CONECT HO2P 1 O2P CONECT HD14 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD24 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 END HET IVV 81 HETSYN IVV PHOSPHINIC ACID ANALOGUE OF STATIN (IVA)-VAL-VAL-STA(P) HETSYN 2 IVV -O-ET HETNAM IVV N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2 HETNAM 2 IVV -oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinam HETNAM 3 IVV ide FORMUL IVV C24 H46 N3 O7 P1 RESIDUE IW1 27 CONECT OAA 2 CAM HOAA CONECT CLAB 1 CAN CONECT CLAC 1 CAO CONECT BRAD 1 CAP CONECT BRAE 1 CAQ CONECT CAF 3 CAG CAR HAF CONECT CAG 3 CAF CAS HAG CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAN HAI CONECT CAJ 3 CAH CAO HAJ CONECT CAK 3 CAP CAR HAK CONECT CAL 3 CAQ CAR HAL CONECT CAM 3 OAA CAP CAQ CONECT CAN 3 CLAB CAI CAS CONECT CAO 3 CLAC CAJ CAS CONECT CAP 3 BRAD CAK CAM CONECT CAQ 3 BRAE CAL CAM CONECT CAR 3 CAF CAK CAL CONECT CAS 3 CAG CAN CAO CONECT HOAA 1 OAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET IW1 27 HETNAM IW1 2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol FORMUL IW1 C14 H8 Br2 Cl2 O1 RESIDUE IW2 29 CONECT OAA 2 CAO HOAA CONECT CLAB 1 CAM CONECT CLAC 1 CAN CONECT BRAD 1 CAP CONECT BRAE 1 CAQ CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAF CAN HAH CONECT CAI 3 CAP CAR HAI CONECT CAJ 3 CAQ CAR HAJ CONECT CAK 4 CAL CAR HAK HAKA CONECT CAL 4 CAK CAS HAL HALA CONECT CAM 3 CLAB CAG CAS CONECT CAN 3 CLAC CAH CAS CONECT CAO 3 OAA CAP CAQ CONECT CAP 3 BRAD CAI CAO CONECT CAQ 3 BRAE CAJ CAO CONECT CAR 3 CAI CAJ CAK CONECT CAS 3 CAL CAM CAN CONECT HOAA 1 OAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET IW2 29 HETNAM IW2 2,6-dibromo-4-[2-(2,6-dichlorophenyl)ethyl]phenol FORMUL IW2 C14 H10 Br2 Cl2 O1 RESIDUE IW3 29 CONECT NAA 3 CAM HNAA HNAB CONECT OAB 2 CAN HOAB CONECT BRAC 1 CAO CONECT BRAD 1 CAP CONECT CAE 3 CAF CAQ HAE CONECT CAF 3 CAE CAR HAF CONECT CAG 3 CAI CAM HAG CONECT CAH 3 CAJ CAM HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 3 CAH CAQ HAJ CONECT CAK 3 CAO CAR HAK CONECT CAL 3 CAP CAR HAL CONECT CAM 3 NAA CAG CAH CONECT CAN 3 OAB CAO CAP CONECT CAO 3 BRAC CAK CAN CONECT CAP 3 BRAD CAL CAN CONECT CAQ 3 CAE CAI CAJ CONECT CAR 3 CAF CAK CAL CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET IW3 29 HETNAM IW3 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol FORMUL IW3 C14 H11 Br2 N1 O1 RESIDUE IW4 30 CONECT NAA 3 CAM HNAA HNAB CONECT NAB 3 CAP HNAC HNAD CONECT BRAC 1 CAN CONECT BRAD 1 CAO CONECT CAE 3 CAF CAQ HAE CONECT CAF 3 CAE CAR HAF CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAM HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 3 CAM CAQ HAJ CONECT CAK 3 CAN CAR HAK CONECT CAL 3 CAO CAR HAL CONECT CAM 3 NAA CAH CAJ CONECT CAN 3 BRAC CAK CAP CONECT CAO 3 BRAD CAL CAP CONECT CAP 3 NAB CAN CAO CONECT CAQ 3 CAE CAI CAJ CONECT CAR 3 CAF CAK CAL CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET IW4 30 HETNAM IW4 4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromoaniline FORMUL IW4 C14 H12 Br2 N2 RESIDUE IW5 30 CONECT NAA 3 CAM HNAA HNAB CONECT NAB 3 CAP HNAC HNAD CONECT BRAC 1 CAN CONECT BRAD 1 CAO CONECT CAE 3 CAF CAQ HAE CONECT CAF 3 CAE CAR HAF CONECT CAG 3 CAI CAM HAG CONECT CAH 3 CAJ CAM HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 3 CAH CAQ HAJ CONECT CAK 3 CAN CAR HAK CONECT CAL 3 CAO CAR HAL CONECT CAM 3 NAA CAG CAH CONECT CAN 3 BRAC CAK CAP CONECT CAO 3 BRAD CAL CAP CONECT CAP 3 NAB CAN CAO CONECT CAQ 3 CAE CAI CAJ CONECT CAR 3 CAF CAK CAL CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET IW5 30 HETNAM IW5 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromoaniline FORMUL IW5 C14 H12 Br2 N2 RESIDUE IW6 36 CONECT CAA 4 OAM HAA HAAA HAAB CONECT CAB 4 OAN HAB HABA HABB CONECT NAC 3 CAP HNAC HNAA CONECT BRAD 1 CAQ CONECT BRAE 1 CAR CONECT CAF 3 CAG CAO HAF CONECT CAG 3 CAF CAS HAG CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAT HAI CONECT CAJ 3 CAH CAU HAJ CONECT CAK 3 CAO CAQ HAK CONECT CAL 3 CAO CAR HAL CONECT OAM 2 CAA CAT CONECT OAN 2 CAB CAU CONECT CAO 3 CAF CAK CAL CONECT CAP 3 NAC CAQ CAR CONECT CAQ 3 BRAD CAK CAP CONECT CAR 3 BRAE CAL CAP CONECT CAS 3 CAG CAT CAU CONECT CAT 3 CAI OAM CAS CONECT CAU 3 CAJ OAN CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET IW6 36 HETNAM IW6 2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]anili HETNAM 2 IW6 ne FORMUL IW6 C16 H15 Br2 N1 O2 RESIDUE IW7 40 CONECT O5 1 S1 CONECT S1 4 O5 O6 N7 C7 CONECT O6 1 S1 CONECT N7 3 S1 H7A H7B CONECT C7 3 S1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C17 C11 CONECT C17 3 C10 O18 O17 CONECT O18 1 C17 CONECT O17 2 C17 H17 CONECT C12 3 C7 C11 H12 CONECT C11 3 C10 C12 S13 CONECT S13 4 C11 O15 O14 N16 CONECT O15 1 S13 CONECT O14 1 S13 CONECT N16 3 S13 C19 H16 CONECT C19 4 N16 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C29 H211 H212 CONECT C29 4 C21 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT H7A 1 N7 CONECT H7B 1 N7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H17 1 O17 CONECT H16 1 N16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET IW7 40 HETNAM IW7 2-(PENTYLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID FORMUL IW7 C12 H18 N2 O6 S2 RESIDUE IWD 23 CONECT N1 3 C2 C6 C7 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 I5 C6 CONECT I5 1 C5 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 H81 H82 CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 H92O CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H81 1 N8 CONECT H82 1 N8 CONECT H92O 1 O92 END HET IWD 23 HETSYN IWD IODO-WILLARDIINE HETNAM IWD 2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1- HETNAM 2 IWD YL)-PROPIONIC ACID FORMUL IWD C7 H8 I1 N3 O4 RESIDUE IWH 35 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C9 C10 C14 CONECT O1 1 C14 CONECT C2 3 C1 C3 C7 CONECT N2 3 C15 HN2 HN2A CONECT O2 1 C15 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 N1 C5 H9 H9A CONECT C10 3 N1 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N1 O1 C13 CONECT C15 3 N2 O2 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 END HET IWH 35 HETNAM IWH 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carb HETNAM 2 IWH oxamide FORMUL IWH C15 H16 N2 O2 RESIDUE IWR 50 CONECT CAF 3 NAG CAA CAE CONECT NAG 2 CAF CAH CONECT CAH 3 NAG CAI H1 CONECT CAI 3 CAH CAJ H2 CONECT CAJ 3 CAI CAA H3 CONECT CAA 3 CAF CAJ CAB CONECT CAB 3 CAA CAC H4 CONECT CAC 3 CAB CAD H5 CONECT CAD 3 CAC CAE H6 CONECT CAE 3 CAF CAD NAK CONECT NAK 3 CAE CAL H7 CONECT CAL 3 NAK OAM CAN CONECT OAM 1 CAL CONECT CAN 3 CAL CAS CAR CONECT CAS 3 CAN CAO H8 CONECT CAO 3 CAS CAP H9 CONECT CAR 3 CAN CAQ H10 CONECT CAQ 3 CAR CAP H11 CONECT CAP 3 CAO CAQ NAT CONECT NAT 3 CAP CAW CAX CONECT CAW 3 NAT OBE CAV CONECT OBE 1 CAW CONECT CAV 4 CAW CBB CAU H12 CONECT CBB 4 CAV CBC CBA H13 CONECT CBC 4 CBB CAY H14 H15 CONECT CBA 3 CBB CAZ H17 CONECT CAZ 3 CBA CAY H18 CONECT CAY 4 CBC CAZ CAU H20 CONECT CAU 4 CAV CAY CAX H21 CONECT CAX 3 NAT CAU OBD CONECT OBD 1 CAX CONECT H1 1 CAH CONECT H2 1 CAI CONECT H3 1 CAJ CONECT H4 1 CAB CONECT H5 1 CAC CONECT H6 1 CAD CONECT H7 1 NAK CONECT H8 1 CAS CONECT H9 1 CAO CONECT H10 1 CAR CONECT H11 1 CAQ CONECT H12 1 CAV CONECT H13 1 CBB CONECT H14 1 CBC CONECT H15 1 CBC CONECT H17 1 CBA CONECT H18 1 CAZ CONECT H20 1 CAY CONECT H21 1 CAU END HET IWR 50 HETSYN IWR 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0{2,6}]d HETSYN 2 IWR ec-8-en-4-yl]-N-(quinolin-8-yl)benzamide HETNAM IWR 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H HETNAM 2 IWR -4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide FORMUL IWR C25 H19 N3 O3 RESIDUE IX1 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 O12 C15 CONECT O12 2 C7 N13 CONECT N13 2 O12 C14 CONECT C14 3 N13 C15 C16 CONECT C15 3 C7 C14 C9 CONECT C16 3 C14 O1 O2 CONECT O1 2 C16 HO1 CONECT O2 1 C16 CONECT C8 3 C4 C41 H8 CONECT C32 3 C33 C37 O3 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O14 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O13 CONECT O11 1 C38 CONECT O13 2 C38 C39 CONECT C39 4 O13 H391 H392 H393 CONECT O14 2 C36 H14 CONECT O3 2 C32 C40 CONECT C40 4 O3 C41 H401 H402 CONECT C41 3 C8 C40 H41 CONECT C9 4 C15 O4 H91 H92 CONECT O4 2 C9 HO4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT H8 1 C8 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H14 1 O14 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 C41 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO4 1 O4 END HET IX1 50 HETNAM IX1 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL} HETNAM 2 IX1 PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID FORMUL IX1 C22 H19 N1 O8 RESIDUE IX6 73 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 N11 CONECT C6 3 C1 C5 O29 CONECT C8 4 C17 N7 C9 H8 CONECT C15 4 C14 C10 H15 H15A CONECT C16 3 C17 C18 H16 CONECT C17 3 C8 C16 C21 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 O23 CONECT C21 3 C17 F41 C20 CONECT C24 4 C14 H24 H24A H24B CONECT C27 3 C26 H27 H27A CONECT O29 2 C6 HO29 CONECT C32 3 C34 N7 O33 CONECT C34 3 C32 C35 N38 CONECT C35 3 C34 C40 O36 CONECT C37 3 C39 N38 O36 CONECT C39 4 C37 H39 H39A H39B CONECT C40 4 C35 H40 H40A H40B CONECT F41 1 C21 CONECT C20 3 C19 C21 H20 CONECT O23 2 C19 C22 CONECT C22 4 O23 C26 H22 H22A CONECT C26 3 C27 C22 C28 CONECT C28 4 C26 H28 H28A H28B CONECT N7 3 C4 C8 C32 CONECT N38 2 C34 C37 CONECT O36 2 C35 C37 CONECT O33 1 C32 CONECT C9 3 C8 S12 C10 CONECT S12 4 C9 O30 O31 C13 CONECT O30 1 S12 CONECT O31 1 S12 CONECT C13 4 S12 C14 H13 H13A CONECT C14 4 C15 C24 C13 C25 CONECT C25 4 C14 H25 H25A H25B CONECT C10 3 C15 C9 N11 CONECT N11 3 C5 C10 HN11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO29 1 O29 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN11 1 N11 END HET IX6 73 HETNAM IX6 (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2 HETNAM 2 IX6 -fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dime HETNAM 3 IX6 thyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzo HETNAM 4 IX6 diazepin-6-ol 1,1-dioxide FORMUL IX6 C30 H32 F1 N3 O6 S1 RESIDUE IXD 24 CONECT S 4 O2 O1S O2S O3S CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 S C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT O1 2 C1 HO1 CONECT C5 3 C4 O5 C6 CONECT O5 2 C1 C5 CONECT C6 3 C5 O61 O62 CONECT O1S 2 S HO1S CONECT O2S 1 S CONECT O3S 1 S CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO1S 1 O1S CONECT HO61 1 O61 END HET IXD 24 HETNAM IXD 4-deoxy-2-O-sulfo-beta-D-erythro-hex-4-enopyranuronic a HETNAM 2 IXD cid FORMUL IXD C6 H8 O9 S1 RESIDUE IXE 34 CONECT C3 3 C4 C2 H1 CONECT C4 3 C3 C8 C5 CONECT C8 3 C4 N6 N5 CONECT N6 3 C8 H2 H3 CONECT N5 2 C8 C7 CONECT C7 3 N5 N4 N3 CONECT N4 3 C7 H4 H5 CONECT N3 2 C7 C5 CONECT C5 3 C4 N3 N2 CONECT N2 2 C5 C6 CONECT C6 3 N2 C2 H6 CONECT C2 3 C3 C6 N1 CONECT N1 3 C2 C1 C9 CONECT C1 4 N1 H7 H8 H9 CONECT C9 3 N1 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 F1 C12 CONECT F1 1 C11 CONECT C12 3 C11 F2 C13 CONECT F2 1 C12 CONECT C13 3 C12 F3 C14 CONECT F3 1 C13 CONECT C14 3 C9 C13 H11 CONECT H1 1 C3 CONECT H2 1 N6 CONECT H3 1 N6 CONECT H4 1 N4 CONECT H5 1 N4 CONECT H6 1 C6 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C10 CONECT H11 1 C14 END HET IXE 34 HETNAM IXE N~6~-methyl-N~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]py HETNAM 2 IXE rimidine-2,4,6-triamine FORMUL IXE C14 H11 F3 N6 RESIDUE IXF 43 CONECT CAA 4 CAV H1 H2 H3 CONECT CAV 4 CAA CAB CAQ H4 CONECT CAB 4 CAV H5 H6 H7 CONECT CAQ 3 CAV CAG CAF CONECT CAG 3 CAQ CAI H8 CONECT CAI 3 CAG CAR H9 CONECT CAF 3 CAQ CAH H10 CONECT CAH 3 CAF CAR H11 CONECT CAR 3 CAI CAH NAW CONECT NAW 3 CAR CAC CAS CONECT CAC 4 NAW H12 H13 H14 CONECT CAS 3 NAW CAK CAJ CONECT CAK 3 CAS C5 H15 CONECT C5 3 CAK C6 C4 CONECT C6 3 C5 NAE N1 CONECT NAE 3 C6 H16 H17 CONECT N1 2 C6 C2 CONECT C2 3 N1 NAD N3 CONECT NAD 3 C2 H18 H19 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAL CONECT NAL 2 C4 CAJ CONECT CAJ 3 CAS NAL H20 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAV CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAG CONECT H9 1 CAI CONECT H10 1 CAF CONECT H11 1 CAH CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAK CONECT H16 1 NAE CONECT H17 1 NAE CONECT H18 1 NAD CONECT H19 1 NAD CONECT H20 1 CAJ END HET IXF 43 HETNAM IXF N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]py HETNAM 2 IXF rimidine-2,4,6-triamine FORMUL IXF C17 H20 N6 RESIDUE IXG 34 CONECT CAQ 3 CAG CAF H1 CONECT CAG 3 CAQ CAI H2 CONECT CAI 3 CAG CAR H3 CONECT CAF 3 CAQ CAH H4 CONECT CAH 3 CAF CAR H5 CONECT CAR 3 CAI CAH NAW CONECT NAW 3 CAR CAC CAS CONECT CAC 4 NAW H6 H7 H8 CONECT CAS 3 NAW CAK CAJ CONECT CAK 3 CAS C5 H9 CONECT C5 3 CAK C6 C4 CONECT C6 3 C5 NAE N1 CONECT NAE 3 C6 H10 H11 CONECT N1 2 C6 C2 CONECT C2 3 N1 NAD N3 CONECT NAD 3 C2 H12 H13 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAL CONECT NAL 2 C4 CAJ CONECT CAJ 3 CAS NAL H14 CONECT H1 1 CAQ CONECT H2 1 CAG CONECT H3 1 CAI CONECT H4 1 CAF CONECT H5 1 CAH CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAK CONECT H10 1 NAE CONECT H11 1 NAE CONECT H12 1 NAD CONECT H13 1 NAD CONECT H14 1 CAJ END HET IXG 34 HETNAM IXG N~6~-methyl-N~6~-phenylpyrido[2,3-d]pyrimidine-2,4,6-tr HETNAM 2 IXG iamine FORMUL IXG C14 H14 N6 RESIDUE IXH 69 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 N6 H2 CONECT C3 4 C2 N1 H3 H3A CONECT C4 4 C5 N1 H4 H4A CONECT C5 4 C4 C6 N6 H5 CONECT C6 4 C5 H6 H6A H6B CONECT C7 3 C8 C12 N1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 N2 N4 N5 CONECT C14 3 C15 N2 H14 CONECT C15 3 C14 C16 C28 CONECT C16 3 C15 C17 O1 CONECT C17 3 C16 C18 C29 CONECT C18 3 C17 N3 H18 CONECT C19 3 C20 C27 N3 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C22 C25 C27 CONECT C27 3 C19 C26 H27 CONECT C28 3 C15 N3 N4 CONECT C29 3 C17 N7 O2 CONECT N1 3 C3 C4 C7 CONECT N2 2 C13 C14 CONECT N3 3 C18 C19 C28 CONECT N4 2 C13 C28 CONECT N5 3 C10 C13 HN5 CONECT N6 3 C2 C5 HN6 CONECT N7 3 C29 HN7 HN7A CONECT O1 1 C16 CONECT O2 1 C29 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN7A 1 N7 END HET IXH 69 HETNAM IXH 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimeth HETNAM 2 IXH ylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[ HETNAM 3 IXH 2,3-d]pyrimidine-6-carboxamide FORMUL IXH C29 H31 N7 O2 RESIDUE IXM 32 CONECT C1 3 C2 C3 C11 CONECT C2 3 C1 C13 N24 CONECT C3 3 C1 N4 C5 CONECT N4 3 C3 C13 HN4 CONECT C5 3 C3 C7 HC5 CONECT C7 3 C5 C9 HC7 CONECT C9 3 C7 C11 HC9 CONECT C11 3 C1 C9 H11 CONECT C13 3 C2 N4 C14 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 N16 O23 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 C18 C19 CONECT C18 3 C14 C17 C22 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 H22 CONECT O23 1 C15 CONECT N24 2 C2 O39 CONECT O39 2 N24 H39 CONECT HN4 1 N4 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT H11 1 C11 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H39 1 O39 END HET IXM 32 HETSYN IXM INDIRUBIN-3'-MONOXIME HETNAM IXM (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME FORMUL IXM C16 H11 N3 O2 RESIDUE IXN 92 CONECT S 4 O1P O2P O5' NHS CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N33 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT O9 1 C21 CONECT C1' 4 N9 C2' O4' H1' CONECT O1P 1 S CONECT C1S 3 C21 C2S C6S CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C21 3 O9 C1S NHS CONECT O2P 1 S CONECT C2S 3 C1S O2S C3S CONECT O2S 2 C2S HO2S CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N33 3 C2 N34 C37 CONECT N34 2 N33 N35 CONECT N35 2 N34 C36 CONECT C36 3 N35 C37 C38 CONECT C37 3 N33 C36 H37 CONECT C38 4 C36 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C3S 3 C2S C4S H3S CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C29 H46 H46A CONECT C4S 3 C3S C5S H4S CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 S C5' CONECT C5S 3 C4S C6S H5S CONECT C6S 3 C1S C5S H6S CONECT NHS 3 S C21 HNHS CONECT C29 4 C46 C30 H371 H381 CONECT C30 4 C29 C31 H391 H401 CONECT C31 4 C30 H411 H421 H431 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2S 1 O2S CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H3S 1 C3S CONECT H4' 1 C4' CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H4S 1 C4S CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5S 1 C5S CONECT H6S 1 C6S CONECT HNHS 1 NHS CONECT H371 1 C29 CONECT H381 1 C29 CONECT H391 1 C30 CONECT H401 1 C30 CONECT H411 1 C31 CONECT H421 1 C31 CONECT H431 1 C31 END HET IXN 92 HETSYN IXN 2-(4-n-dodecyl-1,2,3-triazol-1-yl)-5'-O-[N-(2-hydroxybe HETSYN 2 IXN nzoyl)sulfamoyl]adenosine HETNAM IXN 2-(4-dodecyl-1H-1,2,3-triazol-1-yl)-5'-O-{[(2-hydroxyph HETNAM 2 IXN enyl)carbonyl]sulfamoyl}adenosine FORMUL IXN C31 H43 N9 O8 S1 RESIDUE IXO 31 CONECT C01 4 N02 H101 H201 H301 CONECT N02 4 C01 C03 C04 C05 CONECT C03 4 N02 H103 H203 H303 CONECT C04 4 N02 H104 H204 H304 CONECT C05 4 N02 C06 H105 H205 CONECT C06 2 C05 C07 CONECT C07 2 C06 C08 CONECT C08 4 C07 O09 H108 H208 CONECT O09 2 C08 C10 CONECT C10 3 O09 N11 C14 CONECT N11 2 C10 O12 CONECT O12 2 N11 C13 CONECT C13 4 O12 C14 H113 H213 CONECT C14 4 C10 C13 H114 H214 CONECT H101 1 C01 CONECT H201 1 C01 CONECT H301 1 C01 CONECT H103 1 C03 CONECT H203 1 C03 CONECT H303 1 C03 CONECT H104 1 C04 CONECT H204 1 C04 CONECT H304 1 C04 CONECT H105 1 C05 CONECT H205 1 C05 CONECT H108 1 C08 CONECT H208 1 C08 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H114 1 C14 CONECT H214 1 C14 END HET IXO 31 HETSYN IXO Iperoxo HETNAM IXO 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2 HETNAM 2 IXO -yn-1-aminium FORMUL IXO C10 H17 N2 O2 1+ RESIDUE IXP 116 CONECT CCG 4 OCF H1 H2 H3 CONECT OCF 2 CCG CBD CONECT CBD 3 OCF CBE CBC CONECT CBE 3 CBD CAZ H4 CONECT CBC 3 CBD OCJ CBB CONECT OCJ 2 CBC CCK CONECT CCK 4 OCJ H5 H6 H7 CONECT CBB 3 CBC OCH CBA CONECT OCH 2 CBB CCI CONECT CCI 4 OCH H8 H9 H10 CONECT CBA 3 CBB CAZ H11 CONECT CAZ 3 CBE CBA CAL CONECT CAL 4 CAZ CAK CAM H12 CONECT CAK 4 CAL CAJ CAX H13 CONECT CAJ 4 CAK CAV CAI H14 CONECT CAV 4 CAJ OAW H15 H16 CONECT OAW 2 CAV CAX CONECT CAX 3 CAK OAW OAY CONECT OAY 1 CAX CONECT CAM 3 CAL CAO CAN CONECT CAO 3 CAM CAP H17 CONECT CAP 3 CAO OAS CAQ CONECT OAS 2 CAP CAT CONECT CAT 4 OAS OAU H18 H19 CONECT OAU 2 CAT CAQ CONECT CAQ 3 CAP OAU CAR CONECT CAR 3 CAQ CAN H20 CONECT CAN 3 CAM CAR CAI CONECT CAI 4 CAJ CAN OAF H21 CONECT OAF 2 CAI CAE CONECT CAE 3 OAF OAH CAD CONECT OAH 1 CAE CONECT CAD 4 CAE CAC H22 H23 CONECT CAC 4 CAD CAB H24 H25 CONECT CAB 3 CAC OAG NAA CONECT OAG 1 CAB CONECT NAA 3 CAB CCE H26 CONECT CCE 4 NAA CBF H27 H28 CONECT CBF 4 CCE CCD H29 H30 CONECT CCD 4 CBF CCC H31 H32 CONECT CCC 4 CCD NCB H33 H34 CONECT NCB 3 CCC CBY H35 CONECT CBY 3 NCB OCA CBX CONECT OCA 1 CBY CONECT CBX 4 CBY CBO H36 H37 CONECT CBO 3 CBX CBN CBK CONECT CBN 3 CBO CCL NBM CONECT CCL 4 CBN H38 H39 H40 CONECT CBK 3 CBO CBL CBJ CONECT CBL 3 CBK CBG H41 CONECT CBG 3 CBL OCM CBH CONECT OCM 2 CBG CCN CONECT CCN 4 OCM H42 H43 H44 CONECT CBH 3 CBG CBI H45 CONECT CBI 3 CBH CBJ H46 CONECT CBJ 3 CBK CBI NBM CONECT NBM 3 CBN CBJ CBP CONECT CBP 3 NBM OBW CBQ CONECT OBW 1 CBP CONECT CBQ 3 CBP CBR CBV CONECT CBR 3 CBQ CBS H47 CONECT CBS 3 CBR CBT H48 CONECT CBT 3 CBS CBU CL CONECT CBU 3 CBT CBV H49 CONECT CBV 3 CBQ CBU H50 CONECT CL 1 CBT CONECT H1 1 CCG CONECT H2 1 CCG CONECT H3 1 CCG CONECT H4 1 CBE CONECT H5 1 CCK CONECT H6 1 CCK CONECT H7 1 CCK CONECT H8 1 CCI CONECT H9 1 CCI CONECT H10 1 CCI CONECT H11 1 CBA CONECT H12 1 CAL CONECT H13 1 CAK CONECT H14 1 CAJ CONECT H15 1 CAV CONECT H16 1 CAV CONECT H17 1 CAO CONECT H18 1 CAT CONECT H19 1 CAT CONECT H20 1 CAR CONECT H21 1 CAI CONECT H22 1 CAD CONECT H23 1 CAD CONECT H24 1 CAC CONECT H25 1 CAC CONECT H26 1 NAA CONECT H27 1 CCE CONECT H28 1 CCE CONECT H29 1 CBF CONECT H30 1 CBF CONECT H31 1 CCD CONECT H32 1 CCD CONECT H33 1 CCC CONECT H34 1 CCC CONECT H35 1 NCB CONECT H36 1 CBX CONECT H37 1 CBX CONECT H38 1 CCL CONECT H39 1 CCL CONECT H40 1 CCL CONECT H41 1 CBL CONECT H42 1 CCN CONECT H43 1 CCN CONECT H44 1 CCN CONECT H45 1 CBH CONECT H46 1 CBI CONECT H47 1 CBR CONECT H48 1 CBS CONECT H49 1 CBU CONECT H50 1 CBV END HET IXP 116 HETNAM IXP (5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6 HETNAM 2 IXP ,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]diox HETNAM 3 IXP ol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl HETNAM 4 IXP -1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate FORMUL IXP C49 H50 Cl1 N3 O13 RESIDUE IXS 90 CONECT O2 1 S1 CONECT S1 4 O2 O1 C22 N24 CONECT O1 1 S1 CONECT C22 4 S1 H221 H222 H223 CONECT N24 3 S1 C29 C19 CONECT C29 4 N24 H291 H292 H293 CONECT C19 3 N24 C20 C18 CONECT C20 3 C19 C15 H20 CONECT C15 3 C20 C14 C16 CONECT C14 3 C15 O5 N13 CONECT O5 1 C14 CONECT N13 3 C14 C12 HN13 CONECT C12 4 N13 C50 C5 H12 CONECT C50 4 C12 H501 H502 H503 CONECT C5 3 C12 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 F1 CONECT F1 1 C2 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 C34 CONECT C16 3 C15 C17 H16 CONECT C34 3 C17 O4 N35 CONECT O4 1 C34 CONECT N35 3 C34 C36 HN35 CONECT C36 4 N35 C56 C37 H36 CONECT C56 4 C36 C58 H561 H562 CONECT C58 3 C56 C65 C61 CONECT C65 3 C58 C64 H65 CONECT C64 3 C65 C63 H64 CONECT C63 3 C64 C62 H63 CONECT C62 3 C63 C61 H62 CONECT C61 3 C58 C62 H61 CONECT C37 4 C36 N38 H371 H372 CONECT N38 3 C37 C39 HN38 CONECT C39 4 N38 C8 C1 H39 CONECT C8 4 C39 H81 H82 H83 CONECT C1 3 C39 O3 N9 CONECT O3 1 C1 CONECT N9 3 C1 C10 HN9 CONECT C10 4 N9 C51 H101 H102 CONECT C51 4 C10 C52 C53 H51 CONECT C52 4 C51 H521 H522 H523 CONECT C53 4 C51 H531 H532 H533 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H20 1 C20 CONECT HN13 1 N13 CONECT H12 1 C12 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H18 1 C18 CONECT H16 1 C16 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H65 1 C65 CONECT H64 1 C64 CONECT H63 1 C63 CONECT H62 1 C62 CONECT H61 1 C61 CONECT H371 1 C37 CONECT H372 1 C37 CONECT HN38 1 N38 CONECT H39 1 C39 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H51 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 END HET IXS 90 HETNAM IXS N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2- HETNAM 2 IXS oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl] HETNAM 3 IXS -5-[methyl(methylsulfonyl)amino]isophthalamide FORMUL IXS C34 H44 F1 N5 O5 S1 RESIDUE IXW 19 CONECT O2 1 C3 CONECT C3 3 O2 O1 C4 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H1 H2 CONECT C1 4 C2 H3 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 O3 C6 H8 CONECT O3 2 C5 C6 CONECT C6 4 C5 O3 H9 H10 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 END HET IXW 19 HETNAM IXW ethyl (2S)-oxiran-2-ylacetate FORMUL IXW C6 H10 O3 RESIDUE IXX 45 CONECT C11 3 C10 N1 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C12 H7 CONECT C2 3 C3 C1 H2 CONECT C6 4 C5 C12 H61 H62 CONECT C5 4 C6 C13 H51 H52 CONECT N1 3 C11 C14 C15 CONECT C3 3 C2 C4 H3 CONECT N2 3 C17 C18 C19 CONECT C4 3 C3 C13 H4 CONECT C1 3 C2 C14 H1 CONECT C12 3 C11 C7 C6 CONECT C13 3 C5 C4 C14 CONECT C14 3 N1 C1 C13 CONECT C15 4 N1 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 N2 C16 H171 H172 CONECT C18 4 N2 H181 H182 H183 CONECT C19 4 N2 H191 H192 H193 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H51 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H52 1 C5 CONECT H62 1 C6 END HET IXX 45 HETSYN IXX 5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f HETSYN 2 IXX ]azepine HETNAM IXX 3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMI HETNAM 2 IXX NE FORMUL IXX C19 H24 N2 RESIDUE IY7 68 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C1 3 C2 C6 H1 CONECT C4 3 C3 C5 H4 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 H13 CONECT C16 3 C11 C15 C17 CONECT C6 3 C1 C5 C7 CONECT C5 3 C4 C6 C9 CONECT C11 3 C12 C16 C10 CONECT C14 3 C13 C15 O23 CONECT C15 3 C16 C14 O20 CONECT C17 3 C16 O19 O18 CONECT C30 3 C32 N29 O31 CONECT C26 3 C25 O28 O27 CONECT C7 4 C6 C8 H71C H72C CONECT C21 4 C22 O20 H211 H212 CONECT C9 4 C5 C8 C10 H9 CONECT C8 4 C7 C9 N29 H8 CONECT C22 4 C21 C24 O23 H22 CONECT C10 4 C11 C9 H101 H102 CONECT C32 4 C30 C33 H321 H322 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C22 C25 H241 H242 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 N36 H351 H352 CONECT N29 3 C30 C8 H29 CONECT N36 3 C35 H361 H362 CONECT O19 2 C17 H19 CONECT O28 2 C26 H28 CONECT O18 1 C17 CONECT O31 1 C30 CONECT O27 1 C26 CONECT O20 2 C15 C21 CONECT O23 2 C14 C22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H19 1 O19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H29 1 N29 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 CONECT H8 1 C8 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 N36 CONECT H362 1 N36 END HET IY7 68 HETNAM IY7 (2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro HETNAM 2 IY7 -1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-di HETNAM 3 IY7 hydro-1,4-benzodioxine-5-carboxylic acid FORMUL IY7 C27 H32 N2 O7 RESIDUE IYG 36 CONECT CAN 4 CN HAN1 HAN2 HAN3 CONECT CN 3 CAN ON N CONECT ON 1 CN CONECT N 3 CN CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ I1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ I2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ H1O CONECT I1 1 CE1 CONECT I2 1 CE2 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C CAT HT1 CONECT CAT 4 NT CT HAT1 HAT2 CONECT CT 3 CAT OT1 OT2 CONECT OT1 1 CT CONECT OT2 2 CT HXT CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT H1O 1 OH CONECT HT1 1 NT CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HXT 1 OT2 END HET IYG 36 HETNAM IYG N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYCINE FORMUL IYG C13 H14 I2 N2 O5 RESIDUE IYP 26 CONECT OP4 2 P H1 CONECT P 4 OP4 OP5 OP6 OP1 CONECT OP5 2 P H2 CONECT OP6 1 P CONECT OP1 2 P C1 CONECT C1 4 OP1 C2 H3 H4 CONECT C2 4 C1 O2 C3 H5 CONECT O2 2 C2 H6 CONECT C3 4 C2 O3 C4 H7 CONECT O3 2 C3 H8 CONECT C4 3 C3 N2 C5 CONECT N2 3 C4 C6 H9 CONECT C6 3 N2 N1 H10 CONECT N1 2 C6 C5 CONECT C5 3 C4 N1 H12 CONECT H1 1 OP4 CONECT H2 1 OP5 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 O2 CONECT H7 1 C3 CONECT H8 1 O3 CONECT H9 1 N2 CONECT H10 1 C6 CONECT H12 1 C5 END HET IYP 26 HETNAM IYP (2R,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydr HETNAM 2 IYP ogen phosphate FORMUL IYP C6 H11 N2 O6 P1 RESIDUE IYR 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CC HB2 HB3 CONECT CC 3 CB CD CH CONECT CD 3 CC CE HD CONECT CE 3 CD IE CF CONECT IE 1 CE CONECT CF 3 CE OF CG CONECT OF 2 CF HF CONECT CG 3 CF CH HG CONECT CH 3 CC CG HH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD 1 CD CONECT HF 1 OF CONECT HG 1 CG CONECT HH 1 CH CONECT HXT 1 OXT END HET IYR 24 HETNAM IYR 3-IODO-TYROSINE FORMUL IYR C9 H10 I1 N1 O3 RESIDUE IYT 43 CONECT CAN 4 CN HAN1 HAN2 HAN3 CONECT CN 3 CAN ON N CONECT ON 1 CN CONECT N 3 CN CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ I1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ I2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT I1 1 CE1 CONECT I2 1 CE2 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C CAT HNT CONECT CAT 4 NT CBT CT HAT CONECT CBT 4 CAT OGT CGT HBT CONECT OGT 2 CBT HGT CONECT CGT 4 CBT HGT1 HGT2 HGT3 CONECT CT 3 CAT OX1 OX2 CONECT OX1 2 CT HX1 CONECT OX2 1 CT CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT HNT 1 NT CONECT HAT 1 CAT CONECT HBT 1 CBT CONECT HGT 1 OGT CONECT HGT1 1 CGT CONECT HGT2 1 CGT CONECT HGT3 1 CGT CONECT HX1 1 OX1 END HET IYT 43 HETSYN IYT THREONINE DERIVATIVE HETNAM IYT N-ALPHA-ACETYL-3,5-DIIODOTYROSYL-D-THREONINE FORMUL IYT C15 H18 I2 N2 O6 RESIDUE IYX 40 CONECT C1 3 C2 C3 C7 CONECT C2 3 C1 C4 S9 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 C10 CONECT C6 3 C4 C5 H6 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 S9 C20 CONECT S9 2 C2 C8 CONECT C10 3 C5 C11 C12 CONECT C11 3 C10 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C15 O16 CONECT C15 3 C13 C14 O18 CONECT O16 2 C14 C17 CONECT C17 4 O16 H17 H17A H17B CONECT O18 2 C15 C19 CONECT C19 4 O18 H19 H19A H19B CONECT C20 4 C8 N21 N22 H20 CONECT N21 3 C20 HN21 HN2A CONECT N22 3 C20 HN2C HN2D CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT HN2C 1 N22 CONECT HN2D 1 N22 CONECT H20 1 C20 END HET IYX 40 HETNAM IYX 1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methane HETNAM 2 IYX diamine FORMUL IYX C17 H18 N2 O2 S1 RESIDUE IYZ 41 CONECT CAJ 4 CAK CAV HAJ1 HAJ2 CONECT CAK 4 CAJ CAV HAK1 HAK2 CONECT CAV 4 CAJ CAK CAL HAV CONECT CAL 4 CAV NAO HAL1 HAL2 CONECT NAO 3 CAL CAS HAO CONECT CAS 3 NAO CAF NAN CONECT CAF 3 CAS CAG HAF CONECT CAG 3 CAF CAU HAG CONECT NAN 2 CAS NAW CONECT NAW 3 NAN CAU CAT CONECT CAU 3 CAG NAW NAM CONECT NAM 2 CAU CAH CONECT CAH 3 NAM CAT HAH CONECT CAT 3 NAW CAH CAR CONECT CAR 3 CAT CAI CAE CONECT CAI 3 CAR CAQ HAI CONECT CAE 3 CAR CAC HAE CONECT CAC 3 CAE CAD HAC CONECT CAD 3 CAC CAQ HAD CONECT CAQ 3 CAI CAD CAP CONECT CAP 3 CAQ CAA OAB CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT OAB 1 CAP CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAV 1 CAV CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAO 1 NAO CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET IYZ 41 HETSYN IYZ IMIDAZOPYRIDAZIN 1 HETNAM IYZ 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZ HETNAM 2 IYZ IN-3-YL}PHENYL)ETHANONE FORMUL IYZ C18 H18 N4 O1 RESIDUE IZ1 64 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C23 3 C4 N11 C27 CONECT C4 3 C23 N13 HA CONECT N11 2 C23 C25 CONECT C25 3 N11 N13 C22 CONECT N13 3 C4 C25 HB CONECT C17 3 C19 C6 H17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C27 H20 CONECT C27 3 C23 C20 C5 CONECT C5 3 C27 C6 H5 CONECT C6 3 C17 C5 H6 CONECT C22 4 C21 C25 N45 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C18 4 C24 F3 F1 F2 CONECT C24 3 C18 C26 C7 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 H10 CONECT F3 1 C18 CONECT F1 1 C18 CONECT F2 1 C18 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT HA 1 C4 CONECT HB 1 N13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H6 1 C6 CONECT H20 1 C20 CONECT H5 1 C5 CONECT H45 1 N45 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 END HET IZ1 64 HETNAM IZ1 N-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl HETNAM 2 IZ1 ]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluo HETNAM 3 IZ1 romethyl)benzenesulfonamide FORMUL IZ1 C27 H23 F3 N4 O5 S2 RESIDUE IZ2 67 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT C23 3 C4 N11 C5 CONECT C4 3 C23 N13 HA CONECT N11 2 C23 C25 CONECT C25 3 C22 N11 N13 CONECT N13 3 C4 C25 HB CONECT C5 4 C23 C20 H5C1 H5C2 CONECT C17 3 C18 C6 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C5 C19 C27 CONECT C27 3 C20 C6 H27 CONECT C6 3 C17 C27 H6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C24 3 C26 C7 H24 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 C29 CONECT C29 4 C10 F4 F6 F5 CONECT F4 1 C29 CONECT F6 1 C29 CONECT F5 1 C29 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT HA 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HB 1 N13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H9 1 C9 END HET IZ2 67 HETNAM IZ2 N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-di HETNAM 2 IZ2 oxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluo HETNAM 3 IZ2 romethyl)benzenesulfonamide FORMUL IZ2 C28 H25 F3 N4 O5 S2 RESIDUE IZ3 62 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C23 3 C4 N11 C18 CONECT C4 2 C23 N13 CONECT N11 2 C23 C25 CONECT C25 3 C22 N11 N13 CONECT N13 2 C4 C25 CONECT F1 1 C24 CONECT C24 3 F1 C26 C7 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 H10 CONECT C17 3 C19 C6 H17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C27 H20 CONECT C27 3 C20 C5 C18 CONECT C5 3 C27 C6 F2 CONECT C6 3 C17 C5 H6 CONECT C18 4 C23 C27 H181 H182 CONECT F2 1 C5 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H6 1 C6 CONECT H20 1 C20 END HET IZ3 62 HETNAM IZ3 3-fluoro-N-[(1S)-1-[4-[(2-fluorophenyl)methyl]imidazol- HETNAM 2 IZ3 2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phen HETNAM 3 IZ3 yl]ethyl]benzenesulfonamide FORMUL IZ3 C27 H22 F2 N4 O5 S2 RESIDUE IZ4 69 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C23 4 C4 N11 C18 H23 CONECT C4 4 C23 N13 H4C1 H4C2 CONECT N11 2 C23 C25 CONECT C25 3 C22 N11 N13 CONECT N13 3 C4 C25 HA CONECT F1 1 C24 CONECT C24 3 F1 C26 C7 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 H10 CONECT C27 4 C18 C19 H271 H272 CONECT C18 4 C23 C27 H181 H182 CONECT C17 3 C19 C6 H17 CONECT C19 3 C27 C17 C20 CONECT C20 3 C19 C28 H20 CONECT C28 3 C20 C5 H28 CONECT C5 3 C28 C6 H5 CONECT C6 3 C17 C5 H6 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H23 1 C23 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HA 1 N13 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H17 1 C17 CONECT H6 1 C6 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H5 1 C5 END HET IZ4 69 HETNAM IZ4 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl HETNAM 2 IZ4 ]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imida HETNAM 3 IZ4 zol-2-yl]ethyl}-3-fluorobenzenesulfonamide FORMUL IZ4 C28 H29 F1 N4 O5 S2 RESIDUE IZ5 70 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C23 3 C4 N11 C5 CONECT C4 3 C23 N13 HA CONECT N11 2 C23 C25 CONECT C25 3 C22 N11 N13 CONECT N13 3 C4 C25 HB CONECT C24 3 C26 C7 H24 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 F1 CONECT C5 4 C23 C30 H5C1 H5C2 CONECT C17 3 C18 C6 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C27 H20 CONECT C27 3 C20 C6 C29 CONECT C6 3 C17 C27 H6 CONECT F1 1 C10 CONECT C30 4 C5 C29 H301 H302 CONECT C29 4 C27 C30 H291 H292 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT HA 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HB 1 N13 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 END HET IZ5 70 HETNAM IZ5 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl HETNAM 2 IZ5 ]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}- HETNAM 3 IZ5 3-fluorobenzenesulfonamide FORMUL IZ5 C29 H29 F1 N4 O5 S2 RESIDUE IZ9 36 CONECT NAB 1 CAE CONECT CAE 2 NAB CAS CONECT CAS 3 CAE C5 CAT CONECT C5 3 CAS C6 C4 CONECT C6 3 C5 NAD N1 CONECT NAD 3 C6 HAD1 HAD2 CONECT N1 2 C6 C2 CONECT C2 3 N1 NAC N3 CONECT NAC 3 C2 HAC1 HAC2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAN CONECT NAN 3 C4 CAT HAN CONECT CAT 3 CAS NAN CAG CONECT CAG 3 CAT CAF HAG CONECT CAF 3 CAG CAQ HAF CONECT CAQ 3 CAF CAJ CAK CONECT CAJ 3 CAQ CAH HAJ CONECT CAH 3 CAJ CAO HAH CONECT CAO 3 CAH CAA CAI CONECT CAA 4 CAO HAA1 HAA2 HAA3 CONECT CAI 3 CAO CAK HAI CONECT CAK 3 CAQ CAI HAK CONECT HAD1 1 NAD CONECT HAD2 1 NAD CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HAN 1 NAN CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI 1 CAI END HET IZ9 36 HETNAM IZ9 (E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyr HETNAM 2 IZ9 imidine-5-carbonitrile FORMUL IZ9 C16 H14 N6 RESIDUE IZA 39 CONECT O0 1 C11 CONECT C11 3 O0 N2 C10 CONECT N2 3 C11 C12 HN2 CONECT C12 3 N2 C13 H12 CONECT C13 3 C12 C9 H13 CONECT C9 3 C13 C1 C10 CONECT C1 3 C9 C0 N0 CONECT C10 3 C11 C9 C8 CONECT C8 3 C10 C7 C3 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 F1 C5 CONECT F1 1 C6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C8 C4 C0 CONECT C0 3 C1 C3 N1 CONECT N1 2 C0 C2 CONECT C2 3 N1 N0 C14 CONECT N0 3 C1 C2 HN0 CONECT C14 4 C2 C17 C16 C15 CONECT C17 4 C14 H171 H172 H173 CONECT C16 4 C14 H161 H162 H163 CONECT C15 4 C14 H151 H152 H153 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN0 1 N0 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET IZA 39 HETSYN IZA 2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IM HETSYN 2 IZA IDAZ[4,5-F]ISOQUINOLIN-7-ONE HETNAM IZA 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5 HETNAM 2 IZA -F]ISOQUINOLINE-7-ONE FORMUL IZA C18 H16 F1 N3 O1 RESIDUE IZB 67 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C17 3 C19 C6 H17 CONECT C19 3 C17 C23 H19 CONECT C23 3 C19 C4 N11 CONECT C4 3 C23 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C17 C5 H6 CONECT N11 3 C23 C25 H11 CONECT C25 3 C22 N11 N13 CONECT N13 2 C4 C25 CONECT C18 4 O3 C27 H181 H182 CONECT O3 2 C18 C24 CONECT C24 3 O3 C26 C7 CONECT C26 3 C24 N5 C10 CONECT N5 3 C26 C27 C20 CONECT C27 4 C18 N5 H271 H272 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 H10 CONECT C20 4 N5 H201 H202 H203 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 N11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET IZB 67 HETNAM IZB N-[(1S)-1-(1H-BENZIMIDAZOL-2-YL)-2-{4-[(5S)-1,1-DIOXIDO HETNAM 2 IZB -3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}ETHYL]-4-METHYL-3,4-DI HETNAM 3 IZB HYDRO-2H-1,4-BENZOXAZINE-7-SULFONAMIDE FORMUL IZB C27 H27 N5 O6 S2 RESIDUE IZC 15 CONECT O1 2 C7 HO1 CONECT O2 1 C7 CONECT N1 2 C2 C5 CONECT N3 2 C2 C4 CONECT C2 4 N1 N3 H21 H22 CONECT C4 3 N3 C5 C6 CONECT C5 3 N1 C4 H5 CONECT C6 4 C4 C7 H61 H62 CONECT C7 3 O1 O2 C6 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET IZC 15 HETSYN IZC IMIDAZOLE-4-ACETIC ACID HETNAM IZC 2H-IMIDAZOL-4-YLACETIC ACID FORMUL IZC C5 H6 N2 O2 RESIDUE IZD 60 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 C25 N45 H22 CONECT C25 3 C22 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 H271 H272 CONECT N45 3 C22 C47 H45 CONECT C47 3 N45 C48 O49 CONECT C48 4 C47 N51 C4 H48 CONECT O49 1 C47 CONECT N51 3 C48 C67 H51 CONECT C4 4 C48 C5 H4C1 H4C2 CONECT C5 3 C4 C30 C34 CONECT C30 3 C5 C31 H30 CONECT C31 3 C30 C6 H31 CONECT C6 3 C31 C33 H6 CONECT C33 3 C6 C34 H33 CONECT C34 3 C5 C33 H34 CONECT C67 3 N51 O70 C71 CONECT O70 1 C67 CONECT C71 4 C67 H711 H712 H713 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H45 1 N45 CONECT H48 1 C48 CONECT H51 1 N51 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H6 1 C6 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 END HET IZD 60 HETNAM IZD ISOTHIAZOLIDINONE ANALOG FORMUL IZD C23 H26 N4 O6 S1 RESIDUE IZE 52 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 C7 H45 CONECT C17 3 C19 C6 C28 CONECT C19 3 C17 C23 H19 CONECT C23 3 C19 C4 N11 CONECT C4 3 C23 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C17 C5 H6 CONECT N11 2 C23 C25 CONECT C25 3 C22 N11 N13 CONECT N13 3 C4 C25 HA CONECT C28 4 C17 F1 F3 F2 CONECT F1 1 C28 CONECT F3 1 C28 CONECT F2 1 C28 CONECT C7 3 N45 C8 O1 CONECT C8 4 C7 F4 F6 F5 CONECT O1 1 C7 CONECT F4 1 C8 CONECT F6 1 C8 CONECT F5 1 C8 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H19 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 N13 END HET IZE 52 HETNAM IZE N-{(1S)-2-{4-[(5R)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL HETNAM 2 IZE ]PHENYL}-1-[5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-YL]ET HETNAM 3 IZE HYL}-2,2,2-TRIFLUOROACETAMIDE FORMUL IZE C21 H16 F6 N4 O4 S1 RESIDUE IZF 81 CONECT C1 4 C2 S5 C11 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 N4 O9 CONECT N4 3 C3 S5 H4 CONECT S5 4 C1 N4 O6 O7 CONECT O6 1 S5 CONECT O7 1 S5 CONECT O9 1 C3 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 CL1 CONECT C21 4 C14 C22 H211 H212 CONECT C22 4 C21 N45 C25 H22 CONECT N45 3 C22 S1 H45 CONECT S1 4 N45 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C23 4 N11 C18 H231 H232 CONECT N11 3 C23 C25 H11 CONECT C25 3 C22 N11 O3 CONECT C24 3 C26 C7 H24 CONECT C26 3 C24 C10 H26 CONECT C7 3 C24 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C26 C9 H10 CONECT C27 4 C18 C4 H271 H272 CONECT C18 4 C23 C27 H181 H182 CONECT O3 1 C25 CONECT CL1 1 C16 CONECT C4 4 C27 C5 H4C1 H4C2 CONECT C5 4 C4 O5 H5C1 H5C2 CONECT C32 3 C33 C37 O5 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O14 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O4 CONECT O11 1 C38 CONECT O4 2 C38 C39 CONECT C39 4 O4 H391 H392 H393 CONECT O14 2 C36 H14 CONECT O5 2 C5 C32 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H45 1 N45 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H11 1 N11 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H14 1 O14 END HET IZF 81 HETNAM IZF METHYL 2-{[5-({3-CHLORO-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHI HETNAM 2 IZF AZOLIDIN-5-YL]-N-(PHENYLSULFONYL)-L-PHENYLALANYL}AMINO) HETNAM 3 IZF PENTYL]OXY}-6-HYDROXYBENZOATE FORMUL IZF C31 H34 Cl1 N3 O10 S2 RESIDUE IZG 43 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C3 C28 CONECT C3 3 N2 N4 C15 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 H5 CONECT N6 3 C5 C7 C13 CONECT C7 4 N6 C8 H7 H7A CONECT C8 4 C7 O10 C11 H8 CONECT O10 2 C8 HO10 CONECT C11 4 C8 O12 H11 H11A CONECT O12 2 C11 HO12 CONECT C13 3 N6 O14 C15 CONECT O14 1 C13 CONECT C15 3 C3 C13 C16 CONECT C16 3 C15 N17 C26 CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 C19 C24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 I22 C23 CONECT I22 1 C21 CONECT C23 3 C21 C24 H23 CONECT C24 3 C18 C23 F25 CONECT F25 1 C24 CONECT C26 3 C16 F27 C28 CONECT F27 1 C26 CONECT C28 3 N2 C26 O29 CONECT O29 1 C28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO12 1 O12 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 END HET IZG 43 HETNAM IZG 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-io HETNAM 2 IZG dophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H, HETNAM 3 IZG 8H)-dione FORMUL IZG C17 H15 F2 I1 N4 O4 RESIDUE IZN 41 CONECT N1 3 C1 C4 C10 CONECT C1 4 N1 C2 H11C H12C CONECT C2 4 C1 C12 H21C H22C CONECT C3 3 C7 C8 H3 CONECT C4 4 N1 C5 C8 C11 CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 O3 H6 CONECT C7 4 C3 C6 H71C H72C CONECT C8 3 C3 C4 C9 CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 N1 C9 H101 H102 CONECT C11 3 C4 C12 C15 CONECT C12 3 C2 C11 C13 CONECT C13 4 C12 O2 H13 H131 CONECT C14 3 C15 O1 O2 CONECT C15 4 C11 C14 H15 H151 CONECT O1 1 C14 CONECT O2 2 C13 C14 CONECT O3 2 C6 C16 CONECT C16 4 O3 H161 H162 H163 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H6 1 C6 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H15 1 C15 CONECT H151 1 C15 CONECT H13 1 C13 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET IZN 41 HETSYN IZN (2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H- HETSYN 2 IZN benzo[i]pyrano[3,4-g]indolizin-12-one HETNAM IZN (4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-p HETNAM 2 IZN yrano[4',3':3,4]pyrido[2,1-i]indol-3-one FORMUL IZN C16 H21 N1 O3 RESIDUE IZO 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 2 CG CE CONECT CE 2 CD HE CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HE 1 CE END HET IZO 18 HETNAM IZO (2S)-2-AMINOHEX-5-YNOIC ACID FORMUL IZO C6 H9 N1 O2 RESIDUE IZP 33 CONECT C1 3 O1 O2 C6 CONECT O1 2 C1 HO1 CONECT C2 4 C3 C11 H2 H2A CONECT O2 1 C1 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 H5 H5A H5B CONECT C6 4 C1 C7 C8 H6 CONECT C7 4 C6 H7 H7A H7B CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 END HET IZP 33 HETSYN IZP (R)-Ibuprofen HETNAM IZP (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid FORMUL IZP C13 H18 O2 RESIDUE IZX 51 CONECT C1 3 C2 C3 C7 CONECT C2 3 C1 C4 S9 CONECT C3 3 C1 C5 O13 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 S9 C10 CONECT S9 2 C2 C8 CONECT C10 4 C8 N11 N12 H10 CONECT N11 3 C10 HN1C HN1D CONECT N12 3 C10 HN12 HN1A CONECT O13 2 C3 C14 CONECT C14 4 O13 C15 C21 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C18 C19 H20 CONECT C21 3 C14 O22 N24 CONECT O22 2 C21 N23 CONECT N23 2 O22 C25 CONECT N24 2 C21 C25 CONECT C25 3 N23 N24 C26 CONECT C26 3 C25 C27 C28 CONECT C27 3 C26 C29 H27 CONECT C28 3 C26 C30 H28 CONECT C29 3 C27 C31 H29 CONECT C30 3 C28 C31 H30 CONECT C31 3 C29 C30 H31 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1C 1 N11 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H10 1 C10 CONECT HN1D 1 N11 END HET IZX 51 HETNAM IZX 1-{4-[(R)-phenyl(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy] HETNAM 2 IZX -1-benzothiophen-2-yl}methanediamine FORMUL IZX C24 H20 N4 O2 S1 RESIDUE IZZ 44 CONECT OAR 2 CAT HOAR CONECT CAT 4 OAR CAM HAT HATA CONECT CAM 4 CAT CAO NAJ HAM CONECT CAO 4 CAM CAW CAV HAO CONECT CAW 4 CAO HAW HAWA HAWB CONECT CAV 4 CAO HAV HAVA HAVB CONECT NAJ 3 CAM CAG HNAJ CONECT CAG 3 NAJ CAK NAC CONECT CAK 3 CAG CAI HAK CONECT CAI 3 CAK CAD HAI CONECT NAC 2 CAG NAA CONECT NAA 3 NAC CAD CAB CONECT CAD 3 CAI NAA NAE CONECT NAE 2 CAD CAF CONECT CAF 3 NAE CAB HAF CONECT CAB 3 NAA CAF CAH CONECT CAH 3 CAB CAL CAQ CONECT CAL 3 CAH CAN HAL CONECT CAQ 3 CAH CAS HAQ CONECT CAS 3 CAQ CAU HAS CONECT CAU 3 CAS CAN HAU CONECT CAN 3 CAL CAU NAP CONECT NAP 3 CAN HNAP HNAA CONECT HOAR 1 OAR CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAWB 1 CAW CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HNAJ 1 NAJ CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HNAP 1 NAP CONECT HNAA 1 NAP END HET IZZ 44 HETNAM IZZ (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl] HETNAM 2 IZZ amino}-3-methylbutan-1-ol FORMUL IZZ C17 H21 N5 O1 RESIDUE J01 23 CONECT O2 1 C5 CONECT C5 3 O2 C4 N1 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT C3 4 C4 N1 O1 H3 CONECT N1 3 C5 C3 C2 CONECT O1 2 C3 C1 CONECT C1 3 O1 C2 C6 CONECT C2 4 N1 C1 C8 H2 CONECT C8 3 C2 O5 O4 CONECT O5 1 C8 CONECT O4 2 C8 H4 CONECT C6 3 C1 C7 H6 CONECT C7 4 C6 O3 H7C1 H7C2 CONECT O3 2 C7 HA CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H4 1 O4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HA 1 O3 END HET J01 23 HETSYN J01 CLAVULANIC ACID HETNAM J01 (2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABIC HETNAM 2 J01 YCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID FORMUL J01 C8 H9 N1 O5 RESIDUE J07 51 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 N03 H021 H022 CONECT N03 3 C02 C04 HN03 CONECT C04 3 N03 O05 N06 CONECT O05 1 C04 CONECT N06 3 C04 C07 C11 CONECT C07 4 N06 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 N12 H09 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 N06 C10 H111 H112 CONECT N12 3 C09 C13 HN12 CONECT C13 3 N12 N14 N18 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 CL1 CONECT C17 3 C16 N18 H17 CONECT N18 2 C13 C17 CONECT CL1 1 C16 CONECT C20 3 C15 C21 C28 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 N27 CONECT N27 3 C26 C28 HN27 CONECT C28 3 C20 N27 H28 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT HN03 1 N03 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H09 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN12 1 N12 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN27 1 N27 CONECT H28 1 C28 END HET J07 51 HETNAM J07 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-e HETNAM 2 J07 thylpiperidine-1-carboxamide FORMUL J07 C20 H23 Cl1 N6 O1 RESIDUE J0J 63 CONECT N03 3 C02 HN03 HN0A CONECT C02 4 N03 C01 C04 H02 CONECT C01 4 C02 H01 H01A H01B CONECT C04 3 C02 O05 N06 CONECT O05 1 C04 CONECT N06 3 C04 C07 HN06 CONECT C07 4 N06 C30 C08 H07 CONECT C30 3 C07 O31 O32 CONECT O31 1 C30 CONECT C08 4 C07 C09 H08 H08A CONECT C09 4 C08 C10 H09 H09A CONECT C10 3 C09 O11 N12 CONECT O11 1 C10 CONECT O32 2 C30 HO32 CONECT C22 3 C13 O23 N24 CONECT C13 4 C22 C14 N12 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C19 N18 H17 CONECT C19 3 C17 O20 O21 CONECT O23 1 C22 CONECT O20 1 C19 CONECT O21 2 C19 HO21 CONECT N12 3 C10 C13 HN12 CONECT N18 3 C17 HN18 HN1A CONECT N24 3 C22 C25 HN24 CONECT C25 4 N24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 3 C25 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 HO29 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT H02 1 C02 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT HN06 1 N06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT HO32 1 O32 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO21 1 O21 CONECT HN12 1 N12 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO29 1 O29 END HET J0J 63 HETNAM J0J D-alanyl-N-[(2S,6R)-6-amino-6-carboxy-1-{[(1R)-1-carbox HETNAM 2 J0J yethyl]amino}-1-oxohexan-2-yl]-D-glutamine FORMUL J0J C18 H31 N5 O9 RESIDUE J0Z 21 CONECT CAA 4 CAJ HAA HAAA HAAB CONECT CAJ 3 CAA OAB OAI CONECT OAB 1 CAJ CONECT OAI 2 CAJ CAH CONECT CAH 4 OAI CAK HAH HAHA CONECT CAK 3 CAH CAF CAG CONECT CAF 3 CAK CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAK CAE HAG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG 1 CAG END HET J0Z 21 HETNAM J0Z benzyl acetate FORMUL J0Z C9 H10 O2 RESIDUE J11 57 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C3' HN1 CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT N11 2 C21 C61 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 N11 C31 C71 CONECT C3' 4 N1 C2' C4' H3' CONECT C31 3 C21 C41 H31 CONECT C4' 4 C3' C5' C71 H4' CONECT C41 3 C31 C51 C81 CONECT C5' 4 N1' C4' H5' H5'A CONECT C51 3 C41 C61 H51 CONECT C61 3 N11 C51 N61 CONECT N61 3 C61 HN61 HN6A CONECT C71 4 C21 C4' H71 H71A CONECT C81 4 C41 H81 H81A H81B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H31 1 C31 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H51 1 C51 CONECT HN61 1 N61 CONECT HN6A 1 N61 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H81B 1 C81 END HET J11 57 HETSYN J11 N1-{(3'R,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)meth HETSYN 2 J11 yl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2- HETSYN 3 J11 diamine tetrahydrochloride HETNAM J11 N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrr HETNAM 2 J11 olidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-dia HETNAM 3 J11 mine FORMUL J11 C21 H30 F1 N5 RESIDUE J12 86 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N40 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 3 C11 O17 N18 CONECT O17 1 C13 CONECT N18 3 C13 C19 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 C27 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C28 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 N22 C26 H271 H272 CONECT C28 4 N25 C35 H281 H282 CONECT C35 4 C28 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 C36 H371 H372 CONECT N40 3 C9 C41 H40 CONECT C41 3 N40 O44 C42 CONECT O44 1 C41 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT S 2 C43 C46 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 S C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 S C45 H46 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 N37 CONECT H372 1 N37 CONECT H40 1 N40 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 END HET J12 86 HETNAM J12 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-(2-T HETNAM 2 J12 HIOPHEN-2-YL-ACETYLAMINO)-5-(3,4,5-TRIHYDROXY-6-HYDROXY HETNAM 3 J12 METHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE FORMUL J12 C29 H43 N5 O8 S1 RESIDUE J14 57 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C3' HN1 CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT N11 2 C21 C61 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 N11 C31 C71 CONECT C3' 4 N1 C2' C4' H3' CONECT C31 3 C21 C41 H31 CONECT C4' 4 C3' C5' C71 H4' CONECT C41 3 C31 C51 C81 CONECT C5' 4 N1' C4' H5' H5'A CONECT C51 3 C41 C61 H51 CONECT C61 3 N11 C51 N61 CONECT N61 3 C61 HN61 HN6A CONECT C71 4 C21 C4' H71 H71A CONECT C81 4 C41 H81 H81A H81B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H31 1 C31 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H51 1 C51 CONECT HN61 1 N61 CONECT HN6A 1 N61 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H81B 1 C81 END HET J14 57 HETSYN J14 N1-{(3'S,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)meth HETSYN 2 J14 yl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2- HETSYN 3 J14 diamine tetrahydrochloride HETNAM J14 N-{(3S,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrr HETNAM 2 J14 olidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-dia HETNAM 3 J14 mine FORMUL J14 C21 H30 F1 N5 RESIDUE J15 74 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N14 C10 CONECT N14 3 C9 O15 O16 CONECT O15 1 N14 CONECT O16 1 N14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 3 C11 N18 O17 CONECT N18 3 C13 C19 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 C27 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C28 C26 CONECT C28 4 N25 C35 H281 H282 CONECT C35 4 C28 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 C36 H371 H372 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 N22 C26 H271 H272 CONECT O17 1 C13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 N37 CONECT H372 1 N37 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET J15 74 HETNAM J15 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITR HETNAM 2 J15 O-5-(GALACTOPYRANOSYL)-ALPHA-BENZAMIDE FORMUL J15 C23 H37 N5 O9 RESIDUE J19 37 CONECT C21 3 C16 C20 H1 CONECT O14 1 C11 CONECT C11 3 O14 N10 C12 CONECT N10 3 C11 C9 H2 CONECT C12 3 C11 S13 C15 CONECT S13 2 C12 C9 CONECT C9 3 N10 S13 N8 CONECT N8 2 C9 C4 CONECT C4 3 N8 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H4 CONECT C5 3 C4 CL7 C6 CONECT CL7 1 C5 CONECT C6 3 C5 C1 H5 CONECT C1 3 C2 C6 H6 CONECT C15 3 C12 C16 H7 CONECT C16 3 C21 C15 C17 CONECT C20 3 C21 C19 H9 CONECT C19 3 C20 O22 C18 CONECT O22 2 C19 H10 CONECT C18 3 C19 C17 O23 CONECT C17 3 C16 C18 H11 CONECT O23 2 C18 C24 CONECT C24 4 O23 H12 H13 H14 CONECT H1 1 C21 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 C6 CONECT H6 1 C1 CONECT H7 1 C15 CONECT H9 1 C20 CONECT H10 1 O22 CONECT H11 1 C17 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H2 1 N10 END HET J19 37 HETNAM J19 (2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-methox HETNAM 2 J19 ybenzylidene)-1,3-thiazolidin-4-one FORMUL J19 C17 H13 Cl1 N2 O3 S1 RESIDUE J1A 73 CONECT C1 4 O1 C2 C10 H1 CONECT N1 3 C4 C5 C9 CONECT O1 2 C1 C4 CONECT S1 2 C10 C11 CONECT C2 4 C1 O2 C3 H2 CONECT N2 2 C5 C6 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 3 C7 HN3 HN3A CONECT O3 2 C3 HO3 CONECT C4 4 N1 O1 C3 H4 CONECT N4 2 C7 C8 CONECT O4 1 C20 CONECT C5 3 N1 N2 H5 CONECT N5 2 C8 C9 CONECT C6 3 N2 C7 C9 CONECT N6 3 C13 C14 C16 CONECT C7 3 N3 N4 C6 CONECT C8 3 N4 N5 H8 CONECT N8 2 C19 C25 CONECT C9 3 N1 N5 C6 CONECT N9 3 C19 HN9 HN9A CONECT C10 4 C1 S1 H10 H10A CONECT N10 3 C19 C20 HN10 CONECT C11 4 S1 C12 C15 H11 CONECT N11 2 C21 C26 CONECT C12 4 C11 C13 H12 H12A CONECT N12 2 C22 C25 CONECT C13 4 N6 C12 H13 H13A CONECT C14 4 N6 C15 H14 H14A CONECT C15 4 C11 C14 H15 H15A CONECT C16 4 N6 C27 H16 H16A CONECT C18 4 C21 N28 H18 H18A CONECT C19 3 N8 N9 N10 CONECT C20 3 O4 N10 C26 CONECT C21 3 N11 C18 C22 CONECT C22 3 N12 C21 H22 CONECT C25 3 N8 N12 C26 CONECT C26 3 N11 C20 C25 CONECT C27 4 C16 N28 H27 H27A CONECT N28 3 C18 C27 HN28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 END HET J1A 73 HETNAM J1A 5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)me HETNAM 2 J1A thyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine FORMUL J1A C24 H32 N12 O4 S1 RESIDUE J1B 81 CONECT C1 4 O1 C2 C10 H1 CONECT N1 3 C4 C5 C9 CONECT O1 2 C1 C4 CONECT S1 2 C10 C11 CONECT C2 4 C1 O2 C3 H2 CONECT N2 2 C5 C6 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 3 C7 HN3 HN3A CONECT O3 2 C3 HO3 CONECT C4 4 N1 O1 C3 H4 CONECT N4 2 C7 C8 CONECT C5 3 N1 N2 H5 CONECT N5 2 C8 C9 CONECT O5 1 C20 CONECT C6 3 N2 C7 C9 CONECT N6 3 C13 C14 C16 CONECT C7 3 N3 N4 C6 CONECT C8 3 N4 N5 H8 CONECT N8 2 C19 C25 CONECT C9 3 N1 N5 C6 CONECT N9 3 C19 HN9 HN9A CONECT C10 4 C1 S1 H10 H10A CONECT N10 3 C19 C20 HN10 CONECT C11 4 S1 C12 C15 H11 CONECT N11 2 C21 C26 CONECT C12 4 C11 C13 H12 H12A CONECT N12 3 C22 C25 HN12 CONECT C13 4 N6 C12 H13 H13A CONECT C14 4 N6 C15 H14 H14A CONECT C15 4 C11 C14 H15 H15A CONECT C16 4 N6 C27 H16 H16A CONECT C18 4 C21 N28 H18 H18A CONECT C19 3 N8 N9 N10 CONECT C20 3 O5 N10 C26 CONECT C21 3 N11 C18 C22 CONECT C22 4 N12 C21 C23 C24 CONECT C23 4 C22 H23 H23A H23B CONECT C24 4 C22 H24 H24A H24B CONECT C25 3 N8 N12 C26 CONECT C26 3 N11 C20 C25 CONECT C27 4 C16 N28 H27 H27A CONECT N28 3 C18 C27 HN28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 END HET J1B 81 HETNAM J1B 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrah HETNAM 2 J1B ydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5' HETNAM 3 J1B -thioadenosine FORMUL J1B C26 H38 N12 O4 S1 RESIDUE J1C 80 CONECT C1 4 O1 C2 C10 H1 CONECT N1 3 C4 C5 C9 CONECT O1 2 C1 C4 CONECT S1 2 C10 C11 CONECT C2 4 C1 O2 C3 H2 CONECT N2 2 C5 C6 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 3 C7 HN3 HN3A CONECT O3 2 C3 HO3 CONECT C4 4 N1 O1 C3 H4 CONECT N4 2 C7 C8 CONECT O4 1 C18 CONECT C5 3 N1 N2 H5 CONECT N5 2 C8 C9 CONECT O5 1 C20 CONECT C6 3 N2 C7 C9 CONECT N6 3 C13 C14 C16 CONECT C7 3 N3 N4 C6 CONECT C8 3 N4 N5 H8 CONECT N8 2 C19 C25 CONECT C9 3 N1 N5 C6 CONECT N9 3 C19 HN9 HN9A CONECT C10 4 C1 S1 H10 H10A CONECT N10 3 C19 C20 HN10 CONECT C11 4 S1 C12 C15 H11 CONECT N11 2 C21 C26 CONECT C12 4 C11 C13 H12 H12A CONECT N12 3 C22 C25 HN12 CONECT C13 4 N6 C12 H13 H13A CONECT C14 4 N6 C15 H14 H14A CONECT C15 4 C11 C14 H15 H15A CONECT C16 4 N6 C27 H16 H16A CONECT C18 3 O4 C21 N28 CONECT C19 3 N8 N9 N10 CONECT C20 3 O5 N10 C26 CONECT C21 3 N11 C18 C22 CONECT C22 4 N12 C21 C23 C24 CONECT C23 4 C22 H23 H23A H23B CONECT C24 4 C22 H24 H24A H24B CONECT C25 3 N8 N12 C26 CONECT C26 3 N11 C20 C25 CONECT C27 4 C16 N28 H27 H27A CONECT N28 3 C18 C27 HN28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 END HET J1C 80 HETNAM J1C 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrah HETNAM 2 J1C ydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]- HETNAM 3 J1C 5'-thioadenosine FORMUL J1C C26 H36 N12 O5 S1 RESIDUE J1D 74 CONECT C1 4 O1 C2 C10 H1 CONECT O1 2 C1 C4 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H3 CONECT C3 4 C2 O3 C4 H4 CONECT O3 2 C3 H5 CONECT C4 4 O1 C3 N1 H6 CONECT N1 3 C4 C5 C9 CONECT C5 3 N1 N2 H7 CONECT N2 2 C5 C6 CONECT C6 3 N2 C7 C9 CONECT C7 3 C6 N3 N4 CONECT N3 3 C7 H8 H9 CONECT N4 2 C7 C8 CONECT C8 3 N4 N5 H10 CONECT N5 2 C8 C9 CONECT C9 3 N1 C6 N5 CONECT C10 4 C1 S1 H11 H12 CONECT S1 4 C10 C11 O7 O8 CONECT C11 4 S1 C12 H13 H14 CONECT N6 3 C12 C13 H15 CONECT C12 4 C11 N6 H16 H17 CONECT C13 3 N6 C14 O6 CONECT C14 4 C13 N7 H18 H19 CONECT N7 3 C14 C15 H20 CONECT C15 3 N7 O4 C18 CONECT O4 1 C15 CONECT N8 2 C16 C22 CONECT C16 3 N8 N9 N10 CONECT N9 3 C16 H21 H22 CONECT N10 3 C16 C17 H23 CONECT C17 3 N10 O5 C23 CONECT O5 1 C17 CONECT N11 2 C18 C23 CONECT C18 3 C15 N11 C19 CONECT C19 4 C18 C20 C21 N12 CONECT C20 4 C19 H24 H25 H26 CONECT C21 4 C19 H27 H28 H29 CONECT N12 3 C19 C22 H31 CONECT C22 3 N8 N12 C23 CONECT C23 3 C17 N11 C22 CONECT O6 1 C13 CONECT O7 1 S1 CONECT O8 1 S1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O2 CONECT H4 1 C3 CONECT H5 1 O3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 N3 CONECT H9 1 N3 CONECT H10 1 C8 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 N6 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 N7 CONECT H21 1 N9 CONECT H22 1 N9 CONECT H23 1 N10 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C21 CONECT H31 1 N12 END HET J1D 74 HETNAM J1D 5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahy HETNAM 2 J1D dropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}- HETNAM 3 J1D 5'-deoxyadenosine FORMUL J1D C23 H30 N12 O8 S1 RESIDUE J1R 79 CONECT O1B 2 CGB H1 CONECT CGB 3 O1B O2B CBB CONECT O2B 1 CGB CONECT CBB 4 CGB CAB H2 H3 CONECT CAB 4 CBB C3B H4 H5 CONECT C3B 3 CAB C2B C4B CONECT C2B 3 C3B CMB C1B CONECT CMB 4 C2B H6 H7 H8 CONECT C1B 3 C2B NB CHA CONECT NB 3 C1B C4B CO CONECT C4B 3 C3B NB CHB CONECT CHB 3 C4B C1C H9 CONECT CHA 3 C1B C4A H10 CONECT C4A 3 CHA NA C3A CONECT NA 3 C4A CO C1A CONECT CO 4 NB NA ND NC CONECT C3A 3 C4A C6A C2A CONECT C6A 4 C3A H11 H12 H13 CONECT C2A 3 C3A C5A C1A CONECT C5A 4 C2A H14 H15 H16 CONECT C1A 4 NA C2A CAA C4D CONECT CAA 4 C1A H17 H18 H19 CONECT C4D 4 C1A ND CAD C3D CONECT ND 3 CO C4D C1D CONECT CAD 4 C4D H20 H21 H22 CONECT C3D 3 C4D C6D C2D CONECT C6D 4 C3D H23 H24 H25 CONECT C2D 3 C3D C5D C1D CONECT C5D 4 C2D H26 H27 H28 CONECT C1D 3 ND C2D CHC CONECT CHC 3 C1D C4C H29 CONECT C4C 3 CHC C3C NC CONECT C3C 3 C4C CMC C2C CONECT CMC 4 C3C H30 H31 H32 CONECT NC 3 CO C4C C1C CONECT C1C 3 CHB NC C2C CONECT C2C 3 C3C C1C CAC CONECT CAC 4 C2C CBD H33 H34 CONECT CBD 4 CAC CGD H35 H36 CONECT CGD 3 CBD O2C O1C CONECT O2C 2 CGD H37 CONECT O1C 1 CGD CONECT H1 1 O1B CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CMB CONECT H7 1 CMB CONECT H8 1 CMB CONECT H9 1 CHB CONECT H10 1 CHA CONECT H11 1 C6A CONECT H12 1 C6A CONECT H13 1 C6A CONECT H14 1 C5A CONECT H15 1 C5A CONECT H16 1 C5A CONECT H17 1 CAA CONECT H18 1 CAA CONECT H19 1 CAA CONECT H20 1 CAD CONECT H21 1 CAD CONECT H22 1 CAD CONECT H23 1 C6D CONECT H24 1 C6D CONECT H25 1 C6D CONECT H26 1 C5D CONECT H27 1 C5D CONECT H28 1 C5D CONECT H29 1 CHC CONECT H30 1 CMC CONECT H31 1 CMC CONECT H32 1 CMC CONECT H33 1 CAC CONECT H34 1 CAC CONECT H35 1 CBD CONECT H36 1 CBD CONECT H37 1 O2C END HET J1R 79 HETNAM J1R (1R,19R) cobalt tetradehydrocorrin FORMUL J1R C33 H37 Co1 N4 O4 1+ RESIDUE J1S 79 CONECT O1B 2 CGB H1 CONECT CGB 3 O1B O2B CBB CONECT O2B 1 CGB CONECT CBB 4 CGB CAB H2 H3 CONECT CAB 4 CBB C3B H4 H5 CONECT C3B 3 CAB C2B C4B CONECT C2B 3 C3B CMB C1B CONECT CMB 4 C2B H6 H7 H8 CONECT C1B 3 C2B NB CHA CONECT NB 3 C1B C4B CO CONECT C4B 3 C3B NB CHB CONECT CHB 3 C4B C1C H9 CONECT CHA 3 C1B C4A H10 CONECT C4A 3 CHA NA C3A CONECT NA 3 C4A CO C1A CONECT CO 4 NB NA ND NC CONECT C3A 3 C4A C6A C2A CONECT C6A 4 C3A H11 H12 H13 CONECT C2A 3 C3A C5A C1A CONECT C5A 4 C2A H14 H15 H16 CONECT C1A 4 NA C2A CAA C4D CONECT CAA 4 C1A H17 H18 H19 CONECT C4D 4 C1A ND CAD C3D CONECT ND 3 CO C4D C1D CONECT CAD 4 C4D H20 H21 H22 CONECT C3D 3 C4D C6D C2D CONECT C6D 4 C3D H23 H24 H25 CONECT C2D 3 C3D C5D C1D CONECT C5D 4 C2D H26 H27 H28 CONECT C1D 3 ND C2D CHC CONECT CHC 3 C1D C4C H29 CONECT C4C 3 CHC C3C NC CONECT C3C 3 C4C CMC C2C CONECT CMC 4 C3C H30 H31 H32 CONECT NC 3 CO C4C C1C CONECT C1C 3 CHB NC C2C CONECT C2C 3 C3C C1C CAC CONECT CAC 4 C2C CBD H33 H34 CONECT CBD 4 CAC CGD H35 H36 CONECT CGD 3 CBD O2C O1C CONECT O2C 2 CGD H37 CONECT O1C 1 CGD CONECT H1 1 O1B CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CMB CONECT H7 1 CMB CONECT H8 1 CMB CONECT H9 1 CHB CONECT H10 1 CHA CONECT H11 1 C6A CONECT H12 1 C6A CONECT H13 1 C6A CONECT H14 1 C5A CONECT H15 1 C5A CONECT H16 1 C5A CONECT H17 1 CAA CONECT H18 1 CAA CONECT H19 1 CAA CONECT H20 1 CAD CONECT H21 1 CAD CONECT H22 1 CAD CONECT H23 1 C6D CONECT H24 1 C6D CONECT H25 1 C6D CONECT H26 1 C5D CONECT H27 1 C5D CONECT H28 1 C5D CONECT H29 1 CHC CONECT H30 1 CMC CONECT H31 1 CMC CONECT H32 1 CMC CONECT H33 1 CAC CONECT H34 1 CAC CONECT H35 1 CBD CONECT H36 1 CBD CONECT H37 1 O2C END HET J1S 79 HETNAM J1S (1S,19S) cobalt tetradehydrocorrin FORMUL J1S C33 H37 Co1 N4 O4 1+ RESIDUE J1Z 12 CONECT CAA 3 CAC SAE HAA CONECT CAB 3 CAD SAF HAB CONECT CAC 3 CAA CAG HAC CONECT CAD 3 CAB CAH HAD CONECT SAE 2 CAA CAH CONECT SAF 2 CAB CAG CONECT CAG 3 CAC SAF CAH CONECT CAH 3 CAD SAE CAG CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD END HET J1Z 12 HETNAM J1Z thieno[3,2-b]thiophene FORMUL J1Z C6 H4 S2 RESIDUE J21 69 CONECT C1 4 C2 N C H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 3 C3 O2 O3 CONECT C5 3 N1 O4 N CONECT C6 4 C8 C7 N1 H6 CONECT O1 1 C CONECT O2 1 C4 CONECT O9 1 C21 CONECT C21 3 O9 C22 N3 CONECT C22 4 C21 H7 H8 H9 CONECT N3 3 C21 C20 H28 CONECT C20 4 N3 C19 H10 H29 CONECT C19 4 C20 O8 H11 H12 CONECT O8 2 C19 C18 CONECT C18 3 O8 C17 C13 CONECT C17 3 C18 C16 H13 CONECT C16 3 C17 BR C15 CONECT BR 1 C16 CONECT C15 3 C16 C14 H14 CONECT C14 3 C15 C13 H15 CONECT C13 3 C18 C14 C12 CONECT C12 3 C13 O7 N2 CONECT O7 1 C12 CONECT N2 3 C12 C11 H30 CONECT C11 4 N2 C10 H16 H31 CONECT C10 4 C11 C9 H17 H18 CONECT C9 4 C10 C8 H19 H20 CONECT C8 4 C6 C9 H21 H22 CONECT C7 3 C6 O6 O5 CONECT O6 2 C7 H23 CONECT O5 1 C7 CONECT N1 3 C5 C6 H24 CONECT O4 1 C5 CONECT N 3 C1 C5 H25 CONECT C 3 C1 O1 O CONECT O 2 C H26 CONECT O3 2 C4 H27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C6 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C20 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C17 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C11 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C9 CONECT H20 1 C9 CONECT H21 1 C8 CONECT H22 1 C8 CONECT H23 1 O6 CONECT H24 1 N1 CONECT H25 1 N CONECT H26 1 O CONECT H27 1 O3 CONECT H28 1 N3 CONECT H29 1 C20 CONECT H30 1 N2 CONECT H31 1 C11 END HET J21 69 HETNAM J21 N-{[(1S)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}a HETNAM 2 J21 mino)-1-carboxypentyl]carbamoyl}-L-glutamic acid FORMUL J21 C23 H31 Br1 N4 O10 RESIDUE J25 50 CONECT C1 3 C2 C5 C9 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 S4 N10 CONECT S4 2 C3 C5 CONECT C5 3 C1 S4 C6 CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 C24 CONECT C8 4 N7 C9 H8 H8A CONECT C9 4 C1 C8 H9 H9A CONECT N10 3 C3 C11 HN10 CONECT C11 3 N10 C12 O18 CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C12 C14 S17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 S17 H16 CONECT S17 2 C13 C16 CONECT O18 1 C11 CONECT C19 3 C2 O20 O23 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT O23 1 C19 CONECT C24 3 N7 O25 O28 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT O28 1 C24 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET J25 50 HETNAM J25 diethyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothien HETNAM 2 J25 o[2,3-c]pyridine-3,6(5H)-dicarboxylate FORMUL J25 C19 H22 N2 O5 S2 RESIDUE J28 40 CONECT S 4 OT OC1 OC2 CJ1 CONECT NA 2 NB CH CONECT NB 2 NA CG CONECT CG 3 NB CD1 CD2 CONECT CH 3 NA CI1 CI2 CONECT OH 2 CZ HOH CONECT CK 3 CN CJ1 CJ2 CONECT NL 3 CD1 HNL HNLA CONECT CM 4 CE2 HM HMA HMB CONECT CN 4 CK HN HNA HNB CONECT CP 4 CI2 HP HPA HPB CONECT OT 2 S HOT CONECT CZ 3 OH CE1 CE2 CONECT OC1 1 S CONECT OC2 1 S CONECT CD1 3 CG NL CE1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CM CZ CD2 CONECT CI1 3 CH CJ1 HI1 CONECT CI2 3 CH CP CJ2 CONECT CJ1 3 S CK CI1 CONECT CJ2 3 CK CI2 HJ2 CONECT HOH 1 OH CONECT HOT 1 OT CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HI1 1 CI1 CONECT HJ2 1 CJ2 CONECT HNL 1 NL CONECT HNLA 1 NL CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM CONECT HN 1 CN CONECT HNA 1 CN CONECT HNB 1 CN CONECT HP 1 CP CONECT HPA 1 CP CONECT HPB 1 CP END HET J28 40 HETNAM J28 5-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4- HETNAM 2 J28 dimethylbenzenesulfonic acid FORMUL J28 C15 H17 N3 O4 S1 RESIDUE J2I 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C11 H2 CONECT C3 3 C8 C9 H3 CONECT C4 3 C8 C10 H4 CONECT C5 3 C12 C13 H5 CONECT C6 3 C1 N28 H6 CONECT C7 3 C9 C10 C23 CONECT C8 3 C3 C4 O33 CONECT C9 3 C3 C7 F34 CONECT C10 3 C4 C7 F35 CONECT C11 3 C2 C14 N28 CONECT C12 3 C5 C21 N27 CONECT C13 3 C5 N24 N31 CONECT C14 3 C11 N25 N31 CONECT C15 3 N25 N26 N29 CONECT C16 3 C23 N30 O32 CONECT C17 4 C19 N29 H17 H17A CONECT C18 4 C20 N29 H18 H18A CONECT C19 4 C17 N30 H19 H19A CONECT C20 4 C18 N30 H20 H20A CONECT C21 4 C12 H21 H21A H21B CONECT C22 4 O33 H22 H22A H22B CONECT C23 4 C7 C16 H23 H23A CONECT N24 3 C13 N27 HN24 CONECT N25 2 C14 C15 CONECT N26 2 C15 N28 CONECT N27 2 C12 N24 CONECT N28 3 C6 C11 N26 CONECT N29 3 C15 C17 C18 CONECT N30 3 C16 C19 C20 CONECT N31 3 C13 C14 HN31 CONECT O32 1 C16 CONECT O33 2 C8 C22 CONECT F34 1 C9 CONECT F35 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN31 1 N31 CONECT HN24 1 N24 END HET J2I 59 HETNAM J2I 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H- HETNAM 2 J2I pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}pi HETNAM 3 J2I perazin-1-yl)ethanone FORMUL J2I C23 H24 F2 N8 O2 RESIDUE J2T 31 CONECT NAA 2 CAB NAJ CONECT CAB 3 NAA CAC NAL CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAN HAD CONECT CAE 3 CAF CAP HAE CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAH CAR CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAS HAI HAIA CONECT NAJ 2 NAA NAK CONECT NAK 2 NAJ NAL CONECT NAL 3 CAB NAK NAM CONECT NAM 2 NAL CAN CONECT CAN 3 CAD NAM NAO CONECT NAO 3 CAN CAP HNAO CONECT CAP 3 CAE NAO CAQ CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAG CAQ CAS CONECT CAS 4 CAI CAR HAS HASA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAO 1 NAO CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HASA 1 CAS END HET J2T 31 HETNAM J2T N-(2,3-dihydro-1H-inden-5-yl)tetrazolo[1,5-b]pyridazin- HETNAM 2 J2T 6-amine FORMUL J2T C13 H12 N6 RESIDUE J2Z 43 CONECT O1 1 C7 CONECT C7 3 O1 C8 C5 CONECT C8 4 C7 O2 C9 H8 CONECT O2 2 C8 HO2 CONECT C9 4 C8 C10 H19 H29 CONECT C10 4 C9 C5 C12 H10 CONECT C5 4 C7 C10 C6 C4 CONECT C6 4 C5 H16 H26 H36 CONECT C12 4 C10 C2 C14 H12 CONECT C2 4 C12 C3 C21 H2 CONECT C3 4 C2 C4 H13 H23 CONECT C4 4 C5 C3 H14 H24 CONECT C14 4 C12 C15 H114 H214 CONECT C15 4 C14 C16 H115 H215 CONECT C16 3 C15 C21 C17 CONECT C21 3 C2 C16 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 O3 C19 CONECT O3 2 C18 HO3 CONECT C19 3 C18 C20 H19A CONECT C20 3 C21 C19 H20 CONECT H8 1 C8 CONECT HO2 1 O2 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H10 1 C10 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H36 1 C6 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT H19A 1 C19 CONECT H20 1 C20 END HET J2Z 43 HETNAM J2Z (9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-tr HETNAM 2 J2Z ien-17-one FORMUL J2Z C18 H22 O3 RESIDUE J30 47 CONECT SD 2 CE HSD CONECT CE 4 SD CZ HE HEA CONECT CH 4 CZ C12 HH HHA CONECT CZ 4 CE CH HZ HZA CONECT C12 3 CH O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 C19 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT C17 4 N17 C40 H17 H17A CONECT N17 3 C16 C17 C18 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 N14 C18 H19 H19A CONECT C40 3 C17 C41 C45 CONECT C41 3 C40 C42 C46 CONECT C42 3 C41 C43 C49 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT C46 3 C41 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C42 C48 H49 CONECT HSD 1 SD CONECT HE 1 CE CONECT HEA 1 CE CONECT HH 1 CH CONECT HHA 1 CH CONECT HZ 1 CZ CONECT HZA 1 CZ CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 END HET J30 47 HETNAM J30 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane HETNAM 2 J30 -1-thiol FORMUL J30 C19 H24 N2 O1 S1 RESIDUE J31 187 CONECT O23 1 C21 CONECT C21 3 O23 N3 C22 CONECT N3 3 C21 C20 H31 CONECT C20 4 N3 C19 H29 H30 CONECT C19 4 C20 O8 H27 H28 CONECT O8 2 C19 C18 CONECT C18 3 O8 C17 C13 CONECT C17 3 C18 C16 H26 CONECT C16 3 C17 C15 H25 CONECT C15 3 C16 C14 H24 CONECT C14 3 C15 C13 H23 CONECT C13 3 C18 C14 C CONECT C 3 C13 N O CONECT N 3 C C1 H5 CONECT C1 4 N C2 H6 H7 CONECT C2 4 C1 C3 H8 H9 CONECT C3 4 C2 C4 H10 H11 CONECT C4 4 C3 C5 H12 H13 CONECT C5 4 C4 N1 C6 H CONECT N1 3 C5 C7 H15 CONECT C7 3 N1 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C8 H16 CONECT C8 4 N2 C12 C9 H1 CONECT C12 3 C8 O6 O5 CONECT O6 1 C12 CONECT O5 2 C12 H22 CONECT C9 4 C8 C10 H17 H18 CONECT C10 4 C9 C11 H19 H20 CONECT C11 3 C10 O4 O3 CONECT O4 1 C11 CONECT O3 2 C11 H21 CONECT C6 3 C5 O2 O1 CONECT O2 1 C6 CONECT O1 2 C6 H14 CONECT O 1 C CONECT C22 4 C21 C23 H32 H33 CONECT C23 4 C22 O9 H34 H35 CONECT O9 2 C23 C24 CONECT C24 4 O9 C25 H36 H37 CONECT C25 4 C24 O10 H38 H39 CONECT O10 2 C25 C26 CONECT C26 4 O10 C27 H40 H41 CONECT C27 4 C26 O11 H42 H43 CONECT O11 2 C27 C28 CONECT C28 4 O11 C29 H44 H45 CONECT C29 4 C28 O12 H46 H47 CONECT O12 2 C29 C30 CONECT C30 4 O12 C31 H48 H49 CONECT C31 4 C30 O13 H50 H51 CONECT O13 2 C31 C32 CONECT C32 4 O13 C33 H52 H53 CONECT C33 4 C32 O14 H54 H55 CONECT O14 2 C33 C34 CONECT C34 4 O14 C35 H56 H57 CONECT C35 4 C34 O15 H58 H59 CONECT O15 2 C35 C36 CONECT C36 4 O15 C37 H60 H61 CONECT C37 4 C36 O16 H62 H63 CONECT O16 2 C37 C38 CONECT C38 4 O16 C39 H64 H65 CONECT C39 4 C38 O17 H66 H67 CONECT O17 2 C39 C40 CONECT C40 4 O17 C41 H68 H69 CONECT C41 4 C40 O18 H70 H71 CONECT O18 2 C41 C42 CONECT C42 4 O18 C43 H72 H73 CONECT C43 4 C42 O19 H74 H75 CONECT O19 2 C43 C44 CONECT C44 4 O19 C45 H76 H77 CONECT C45 4 C44 O20 H78 H79 CONECT O20 2 C45 C46 CONECT C46 4 O20 C47 H80 H81 CONECT C47 4 C46 N4 H82 H83 CONECT N4 3 C47 C48 H84 CONECT C48 3 N4 O22 C49 CONECT O22 1 C48 CONECT C49 4 C48 C50 H85 H86 CONECT C50 4 C49 C51 H87 H88 CONECT C51 4 C50 C52 H89 H90 CONECT C52 4 C51 C53 H91 H92 CONECT C53 4 C52 C56 S H2 CONECT C56 4 C53 C55 N6 H4 CONECT C55 4 C56 C54 N5 H3 CONECT C54 4 C55 S H94 H93 CONECT S 2 C53 C54 CONECT N6 3 C56 C57 H96 CONECT C57 3 N6 O21 N5 CONECT O21 1 C57 CONECT N5 3 C55 C57 H95 CONECT H31 1 N3 CONECT H29 1 C20 CONECT H30 1 C20 CONECT H27 1 C19 CONECT H28 1 C19 CONECT H26 1 C17 CONECT H25 1 C16 CONECT H24 1 C15 CONECT H23 1 C14 CONECT H5 1 N CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H 1 C5 CONECT H15 1 N1 CONECT H16 1 N2 CONECT H1 1 C8 CONECT H22 1 O5 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 O3 CONECT H14 1 O1 CONECT H32 1 C22 CONECT H33 1 C22 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C24 CONECT H37 1 C24 CONECT H38 1 C25 CONECT H39 1 C25 CONECT H40 1 C26 CONECT H41 1 C26 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C28 CONECT H45 1 C28 CONECT H46 1 C29 CONECT H47 1 C29 CONECT H48 1 C30 CONECT H49 1 C30 CONECT H50 1 C31 CONECT H51 1 C31 CONECT H52 1 C32 CONECT H53 1 C32 CONECT H54 1 C33 CONECT H55 1 C33 CONECT H56 1 C34 CONECT H57 1 C34 CONECT H58 1 C35 CONECT H59 1 C35 CONECT H60 1 C36 CONECT H61 1 C36 CONECT H62 1 C37 CONECT H63 1 C37 CONECT H64 1 C38 CONECT H65 1 C38 CONECT H66 1 C39 CONECT H67 1 C39 CONECT H68 1 C40 CONECT H69 1 C40 CONECT H70 1 C41 CONECT H71 1 C41 CONECT H72 1 C42 CONECT H73 1 C42 CONECT H74 1 C43 CONECT H75 1 C43 CONECT H76 1 C44 CONECT H77 1 C44 CONECT H78 1 C45 CONECT H79 1 C45 CONECT H80 1 C46 CONECT H81 1 C46 CONECT H82 1 C47 CONECT H83 1 C47 CONECT H84 1 N4 CONECT H85 1 C49 CONECT H86 1 C49 CONECT H87 1 C50 CONECT H88 1 C50 CONECT H89 1 C51 CONECT H90 1 C51 CONECT H91 1 C52 CONECT H92 1 C52 CONECT H2 1 C53 CONECT H4 1 C56 CONECT H3 1 C55 CONECT H94 1 C54 CONECT H93 1 C54 CONECT H96 1 N6 CONECT H95 1 N5 END HET J31 187 HETNAM J31 N-{[(1S)-1-carboxy-5-{[2-({4,44-dioxo-48-[(3aS,4S,6aR)- HETNAM 2 J31 2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,1 HETNAM 3 J31 6,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetra HETNAM 4 J31 cont-1-yl}oxy)benzoyl]amino}pentyl]carbamoyl}-L-glutami HETNAM 5 J31 c acid FORMUL J31 C58 H97 N7 O24 S1 RESIDUE J34 189 CONECT O23 1 C12 CONECT C12 3 O23 N2 N3 CONECT N2 3 C12 C11 H22 CONECT C11 4 N2 C10 H20 H21 CONECT C10 4 C11 C9 H18 H19 CONECT C9 4 C10 C8 H16 H17 CONECT C8 4 C9 C1 H14 H15 CONECT C1 4 C8 N C H CONECT N 3 C1 C2 H6 CONECT C2 3 N O6 N1 CONECT O6 1 C2 CONECT N1 3 C2 C3 H7 CONECT C3 4 N1 C7 C4 H1 CONECT C7 3 C3 O5 O4 CONECT O5 1 C7 CONECT O4 2 C7 H13 CONECT C4 4 C3 C5 H8 H9 CONECT C5 4 C4 C6 H10 H11 CONECT C6 3 C5 O3 O2 CONECT O3 1 C6 CONECT O2 2 C6 H12 CONECT C 3 C1 O1 O CONECT O1 2 C H5 CONECT O 1 C CONECT N3 3 C12 C13 H23 CONECT C13 3 N3 C18 C14 CONECT C18 3 C13 C17 O7 CONECT C17 3 C18 C16 H27 CONECT C16 3 C17 C15 H26 CONECT C15 3 C16 C14 H25 CONECT C14 3 C13 C15 H24 CONECT O7 2 C18 C19 CONECT C19 4 O7 C20 H28 H29 CONECT C20 4 C19 N4 H30 H31 CONECT N4 3 C20 C21 H32 CONECT C21 3 N4 O22 C22 CONECT O22 1 C21 CONECT C22 4 C21 C23 H33 H34 CONECT C23 4 C22 O8 H35 H36 CONECT O8 2 C23 C24 CONECT C24 4 O8 C25 H37 H38 CONECT C25 4 C24 O9 H39 H40 CONECT O9 2 C25 C26 CONECT C26 4 O9 C27 H41 H42 CONECT C27 4 C26 O10 H43 H44 CONECT O10 2 C27 C28 CONECT C28 4 O10 C29 H45 H46 CONECT C29 4 C28 O11 H47 H48 CONECT O11 2 C29 C30 CONECT C30 4 O11 C31 H49 H50 CONECT C31 4 C30 O12 H51 H52 CONECT O12 2 C31 C32 CONECT C32 4 O12 C33 H53 H54 CONECT C33 4 C32 O13 H55 H56 CONECT O13 2 C33 C34 CONECT C34 4 O13 C35 H57 H58 CONECT C35 4 C34 O14 H59 H60 CONECT O14 2 C35 C36 CONECT C36 4 O14 C37 H61 H62 CONECT C37 4 C36 O15 H63 H64 CONECT O15 2 C37 C38 CONECT C38 4 O15 C39 H65 H66 CONECT C39 4 C38 O16 H67 H68 CONECT O16 2 C39 C40 CONECT C40 4 O16 C41 H69 H70 CONECT C41 4 C40 O17 H71 H72 CONECT O17 2 C41 C42 CONECT C42 4 O17 C43 H73 H74 CONECT C43 4 C42 O18 H75 H76 CONECT O18 2 C43 C44 CONECT C44 4 O18 C45 H77 H78 CONECT C45 4 C44 O19 H79 H80 CONECT O19 2 C45 C46 CONECT C46 4 O19 C47 H81 H82 CONECT C47 4 C46 N5 H83 H84 CONECT N5 3 C47 C48 H85 CONECT C48 3 N5 O21 C49 CONECT O21 1 C48 CONECT C49 4 C48 C50 H86 H87 CONECT C50 4 C49 C51 H88 H89 CONECT C51 4 C50 C52 H90 H91 CONECT C52 4 C51 C53 H92 H93 CONECT C53 4 C52 C56 S H2 CONECT C56 4 C53 C55 N7 H4 CONECT C55 4 C56 C54 N6 H3 CONECT C54 4 C55 S H95 H94 CONECT S 2 C53 C54 CONECT N7 3 C56 C57 H97 CONECT C57 3 N7 O20 N6 CONECT O20 1 C57 CONECT N6 3 C55 C57 H96 CONECT H22 1 N2 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H 1 C1 CONECT H6 1 N CONECT H7 1 N1 CONECT H1 1 C3 CONECT H13 1 O4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 O2 CONECT H5 1 O1 CONECT H23 1 N3 CONECT H27 1 C17 CONECT H26 1 C16 CONECT H25 1 C15 CONECT H24 1 C14 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 C20 CONECT H31 1 C20 CONECT H32 1 N4 CONECT H33 1 C22 CONECT H34 1 C22 CONECT H35 1 C23 CONECT H36 1 C23 CONECT H37 1 C24 CONECT H38 1 C24 CONECT H39 1 C25 CONECT H40 1 C25 CONECT H41 1 C26 CONECT H42 1 C26 CONECT H43 1 C27 CONECT H44 1 C27 CONECT H45 1 C28 CONECT H46 1 C28 CONECT H47 1 C29 CONECT H48 1 C29 CONECT H49 1 C30 CONECT H50 1 C30 CONECT H51 1 C31 CONECT H52 1 C31 CONECT H53 1 C32 CONECT H54 1 C32 CONECT H55 1 C33 CONECT H56 1 C33 CONECT H57 1 C34 CONECT H58 1 C34 CONECT H59 1 C35 CONECT H60 1 C35 CONECT H61 1 C36 CONECT H62 1 C36 CONECT H63 1 C37 CONECT H64 1 C37 CONECT H65 1 C38 CONECT H66 1 C38 CONECT H67 1 C39 CONECT H68 1 C39 CONECT H69 1 C40 CONECT H70 1 C40 CONECT H71 1 C41 CONECT H72 1 C41 CONECT H73 1 C42 CONECT H74 1 C42 CONECT H75 1 C43 CONECT H76 1 C43 CONECT H77 1 C44 CONECT H78 1 C44 CONECT H79 1 C45 CONECT H80 1 C45 CONECT H81 1 C46 CONECT H82 1 C46 CONECT H83 1 C47 CONECT H84 1 C47 CONECT H85 1 N5 CONECT H86 1 C49 CONECT H87 1 C49 CONECT H88 1 C50 CONECT H89 1 C50 CONECT H90 1 C51 CONECT H91 1 C51 CONECT H92 1 C52 CONECT H93 1 C52 CONECT H2 1 C53 CONECT H4 1 C56 CONECT H3 1 C55 CONECT H95 1 C54 CONECT H94 1 C54 CONECT H97 1 N7 CONECT H96 1 N6 END HET J34 189 HETNAM J34 N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR) HETNAM 2 J34 -2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13, HETNAM 3 J34 16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetr HETNAM 4 J34 acont-1-yl}oxy)phenyl]carbamoyl}amino)pentyl]carbamoyl} HETNAM 5 J34 -L-glutamic acid FORMUL J34 C58 H98 N8 O24 S1 RESIDUE J35 54 CONECT O2 2 C19 H1 CONECT C19 3 O2 O3 C20 CONECT O3 1 C19 CONECT C20 4 C19 C21 C17 H2 CONECT C21 4 C20 C18 H3 H4 CONECT C18 4 C21 C22 H5 H6 CONECT C22 4 C18 H7 H8 H9 CONECT C17 4 C20 C15 H10 H11 CONECT C15 3 C17 C14 C12 CONECT C14 3 C15 C13 H12 CONECT C13 3 C14 C11 H13 CONECT C11 3 C13 O4 C10 CONECT O4 2 C11 C8 CONECT C8 4 O4 H14 H15 H16 CONECT C12 3 C15 C10 H17 CONECT C10 3 C11 C12 C9 CONECT C9 4 C10 N1 H18 H19 CONECT N1 3 C9 C4 H20 CONECT C4 3 N1 O1 C1 CONECT O1 1 C4 CONECT C1 3 C4 C3 C2 CONECT C3 3 C1 C5 H21 CONECT C5 3 C3 C6 H22 CONECT C2 3 C1 C7 H23 CONECT C7 3 C2 C6 H24 CONECT C6 3 C5 C7 C16 CONECT C16 4 C6 F1 F3 F2 CONECT F1 1 C16 CONECT F3 1 C16 CONECT F2 1 C16 CONECT H1 1 O2 CONECT H2 1 C20 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C14 CONECT H13 1 C13 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C12 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 N1 CONECT H21 1 C3 CONECT H22 1 C5 CONECT H23 1 C2 CONECT H24 1 C7 END HET J35 54 HETNAM J35 (2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino HETNAM 2 J35 }methyl)benzyl]pentanoic acid FORMUL J35 C22 H24 F3 N1 O4 RESIDUE J37 182 CONECT BR 1 C54 CONECT C54 3 BR C53 C55 CONECT C53 3 C54 C52 H92 CONECT C52 3 C53 C51 H91 CONECT C55 3 C54 C56 H93 CONECT C56 3 C55 C51 H94 CONECT C51 3 C52 C56 C50 CONECT C50 4 C51 N2 H89 H90 CONECT N2 3 C50 C11 C12 CONECT C11 4 N2 C10 H20 H21 CONECT C10 4 C11 C9 H18 H19 CONECT C9 4 C10 C8 H16 H17 CONECT C8 4 C9 C1 H14 H15 CONECT C1 4 C8 N C H CONECT N 3 C1 C2 H6 CONECT C2 3 N O6 N1 CONECT O6 1 C2 CONECT N1 3 C2 C3 H7 CONECT C3 4 N1 C7 C4 H1 CONECT C7 3 C3 O5 O4 CONECT O5 1 C7 CONECT O4 2 C7 H13 CONECT C4 4 C3 C5 H8 H9 CONECT C5 4 C4 C6 H10 H11 CONECT C6 3 C5 O3 O2 CONECT O3 1 C6 CONECT O2 2 C6 H12 CONECT C 3 C1 O1 O CONECT O1 2 C H5 CONECT O 1 C CONECT C12 3 N2 O21 C13 CONECT O21 1 C12 CONECT C13 4 C12 C14 H22 H23 CONECT C14 4 C13 O7 H24 H25 CONECT O7 2 C14 C15 CONECT C15 4 O7 C16 H26 H27 CONECT C16 4 C15 O8 H28 H29 CONECT O8 2 C16 C17 CONECT C17 4 O8 C18 H30 H31 CONECT C18 4 C17 O9 H32 H33 CONECT O9 2 C18 C19 CONECT C19 4 O9 C20 H34 H35 CONECT C20 4 C19 O10 H36 H37 CONECT O10 2 C20 C21 CONECT C21 4 O10 C22 H38 H39 CONECT C22 4 C21 O11 H40 H41 CONECT O11 2 C22 C23 CONECT C23 4 O11 C24 H42 H43 CONECT C24 4 C23 O12 H44 H45 CONECT O12 2 C24 C25 CONECT C25 4 O12 C26 H46 H47 CONECT C26 4 C25 O13 H48 H49 CONECT O13 2 C26 C27 CONECT C27 4 O13 C28 H50 H51 CONECT C28 4 C27 O14 H52 H53 CONECT O14 2 C28 C29 CONECT C29 4 O14 C30 H54 H55 CONECT C30 4 C29 O15 H56 H57 CONECT O15 2 C30 C31 CONECT C31 4 O15 C32 H58 H59 CONECT C32 4 C31 O16 H60 H61 CONECT O16 2 C32 C33 CONECT C33 4 O16 C34 H62 H63 CONECT C34 4 C33 O17 H64 H65 CONECT O17 2 C34 C35 CONECT C35 4 O17 C36 H66 H67 CONECT C36 4 C35 O18 H68 H69 CONECT O18 2 C36 C37 CONECT C37 4 O18 C38 H70 H71 CONECT C38 4 C37 N3 H72 H73 CONECT N3 3 C38 C39 H74 CONECT C39 3 N3 O20 C40 CONECT O20 1 C39 CONECT C40 4 C39 C41 H75 H76 CONECT C41 4 C40 C42 H77 H78 CONECT C42 4 C41 C43 H79 H80 CONECT C43 4 C42 C44 H81 H82 CONECT C44 4 C43 C45 H83 H84 CONECT C45 4 C44 C48 S H2 CONECT C48 4 C45 C47 N5 H4 CONECT C47 4 C48 C46 N4 H3 CONECT C46 4 C47 S H86 H85 CONECT S 2 C45 C46 CONECT N5 3 C48 C49 H88 CONECT C49 3 N5 O19 N4 CONECT O19 1 C49 CONECT N4 3 C47 C49 H87 CONECT H92 1 C53 CONECT H91 1 C52 CONECT H93 1 C55 CONECT H94 1 C56 CONECT H89 1 C50 CONECT H90 1 C50 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H 1 C1 CONECT H6 1 N CONECT H7 1 N1 CONECT H1 1 C3 CONECT H13 1 O4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 O2 CONECT H5 1 O1 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C28 CONECT H53 1 C28 CONECT H54 1 C29 CONECT H55 1 C29 CONECT H56 1 C30 CONECT H57 1 C30 CONECT H58 1 C31 CONECT H59 1 C31 CONECT H60 1 C32 CONECT H61 1 C32 CONECT H62 1 C33 CONECT H63 1 C33 CONECT H64 1 C34 CONECT H65 1 C34 CONECT H66 1 C35 CONECT H67 1 C35 CONECT H68 1 C36 CONECT H69 1 C36 CONECT H70 1 C37 CONECT H71 1 C37 CONECT H72 1 C38 CONECT H73 1 C38 CONECT H74 1 N3 CONECT H75 1 C40 CONECT H76 1 C40 CONECT H77 1 C41 CONECT H78 1 C41 CONECT H79 1 C42 CONECT H80 1 C42 CONECT H81 1 C43 CONECT H82 1 C43 CONECT H83 1 C44 CONECT H84 1 C44 CONECT H2 1 C45 CONECT H4 1 C48 CONECT H3 1 C47 CONECT H86 1 C46 CONECT H85 1 C46 CONECT H88 1 N5 CONECT H87 1 N4 END HET J37 182 HETNAM J37 N-({(1S)-6-(4-bromobenzyl)-1-carboxy-7,47-dioxo-52-[(3a HETNAM 2 J37 S,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl] HETNAM 3 J37 -10,13,16,19,22,25,28,31,34,37,40,43-dodecaoxa-6,46-dia HETNAM 4 J37 zadopentacont-1-yl}carbamoyl)-L-glutamic acid FORMUL J37 C57 H95 Br1 N6 O22 S1 RESIDUE J38 26 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 S03 C15 H02 CONECT S03 2 C02 C04 CONECT C04 3 S03 C05 C13 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 C12 CONECT C08 3 C07 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 O11 H10 CONECT O11 2 N10 H11 CONECT C12 3 C07 C13 H12 CONECT C13 3 C04 C12 N14 CONECT N14 3 C13 C15 HN14 CONECT C15 3 C02 N14 O16 CONECT O16 1 C15 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H12 1 C12 CONECT HN14 1 N14 CONECT H10 1 N10 CONECT H11 1 O11 END HET J38 26 HETNAM J38 (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydroxa HETNAM 2 J38 mic acid FORMUL J38 C10 H10 N2 O3 S1 RESIDUE J3Z 42 CONECT C2 4 C12 C3 C21 H2 CONECT C4 4 C5 C3 H14 H24 CONECT C5 4 C4 C6 C7 C10 CONECT C6 4 C5 H16 H26 H36 CONECT O1 1 C7 CONECT O3 2 C18 HO3 CONECT C7 3 C5 O1 C8 CONECT C8 4 C7 C9 H18 H28 CONECT C9 4 C8 C10 H19 H29 CONECT C10 4 C5 C9 C12 H10 CONECT C12 4 C2 C10 C14 H12 CONECT C3 4 C2 C4 H13 H23 CONECT C14 4 C12 C15 H114 H214 CONECT C15 4 C14 C16 H115 H215 CONECT C16 3 C15 C21 C17 CONECT C21 3 C2 C16 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 O3 C17 C19 CONECT C19 3 C18 C20 H19A CONECT C20 3 C21 C19 H20 CONECT H2 1 C2 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H36 1 C6 CONECT HO3 1 O3 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H17 1 C17 CONECT H19A 1 C19 CONECT H20 1 C20 END HET J3Z 42 HETSYN J3Z Estrone HETNAM J3Z (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one FORMUL J3Z C18 H22 O2 RESIDUE J42 189 CONECT O23 1 C20 CONECT C20 3 O23 N4 C21 CONECT N4 3 C20 C19 H30 CONECT C19 4 N4 C18 H28 H29 CONECT C18 4 C19 O8 H26 H27 CONECT O8 2 C18 C17 CONECT C17 3 O8 C3 C57 CONECT C3 3 C17 N C2 CONECT N 3 C3 C4 H7 CONECT C4 3 N O7 N1 CONECT O7 1 C4 CONECT N1 3 C4 C5 H8 CONECT C5 4 N1 C6 H9 H10 CONECT C6 4 C5 C7 H11 H12 CONECT C7 4 C6 C8 H13 H14 CONECT C8 4 C7 C9 H15 H16 CONECT C9 4 C8 N2 C10 H CONECT N2 3 C9 C11 H18 CONECT C11 3 N2 O6 N3 CONECT O6 1 C11 CONECT N3 3 C11 C12 H19 CONECT C12 4 N3 C16 C13 H1 CONECT C16 3 C12 O5 O4 CONECT O5 1 C16 CONECT O4 2 C16 H25 CONECT C13 4 C12 C14 H20 H21 CONECT C14 4 C13 C15 H22 H23 CONECT C15 3 C14 O3 O2 CONECT O3 1 C15 CONECT O2 2 C15 H24 CONECT C10 3 C9 O1 O CONECT O1 1 C10 CONECT O 2 C10 H17 CONECT C2 3 C3 C1 H6 CONECT C1 3 C2 C H5 CONECT C57 3 C17 C H96 CONECT C 3 C1 C57 BR CONECT BR 1 C CONECT C21 4 C20 C22 H31 H32 CONECT C22 4 C21 O9 H33 H34 CONECT O9 2 C22 C23 CONECT C23 4 O9 C24 H35 H36 CONECT C24 4 C23 O10 H37 H38 CONECT O10 2 C24 C25 CONECT C25 4 O10 C26 H39 H40 CONECT C26 4 C25 O11 H41 H42 CONECT O11 2 C26 C27 CONECT C27 4 O11 C28 H43 H44 CONECT C28 4 C27 O12 H45 H46 CONECT O12 2 C28 C29 CONECT C29 4 O12 C30 H47 H48 CONECT C30 4 C29 O13 H49 H50 CONECT O13 2 C30 C31 CONECT C31 4 O13 C32 H51 H52 CONECT C32 4 C31 O14 H53 H54 CONECT O14 2 C32 C33 CONECT C33 4 O14 C34 H55 H56 CONECT C34 4 C33 O15 H57 H58 CONECT O15 2 C34 C35 CONECT C35 4 O15 C36 H59 H60 CONECT C36 4 C35 O16 H61 H62 CONECT O16 2 C36 C37 CONECT C37 4 O16 C38 H63 H64 CONECT C38 4 C37 O17 H65 H66 CONECT O17 2 C38 C39 CONECT C39 4 O17 C40 H67 H68 CONECT C40 4 C39 O18 H69 H70 CONECT O18 2 C40 C41 CONECT C41 4 O18 C42 H71 H72 CONECT C42 4 C41 O19 H73 H74 CONECT O19 2 C42 C43 CONECT C43 4 O19 C44 H75 H76 CONECT C44 4 C43 O20 H77 H78 CONECT O20 2 C44 C45 CONECT C45 4 O20 C46 H79 H80 CONECT C46 4 C45 N5 H81 H82 CONECT N5 3 C46 C47 H83 CONECT C47 3 N5 O22 C48 CONECT O22 1 C47 CONECT C48 4 C47 C49 H84 H85 CONECT C49 4 C48 C50 H86 H87 CONECT C50 4 C49 C51 H88 H89 CONECT C51 4 C50 C52 H90 H91 CONECT C52 4 C51 C55 S H2 CONECT C55 4 C52 C54 N7 H4 CONECT C54 4 C55 C53 N6 H3 CONECT C53 4 C54 S H93 H92 CONECT S 2 C52 C53 CONECT N7 3 C55 C56 H95 CONECT C56 3 N7 O21 N6 CONECT O21 1 C56 CONECT N6 3 C54 C56 H94 CONECT H30 1 N4 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H7 1 N CONECT H8 1 N1 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H 1 C9 CONECT H18 1 N2 CONECT H19 1 N3 CONECT H1 1 C12 CONECT H25 1 O4 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C14 CONECT H23 1 C14 CONECT H24 1 O2 CONECT H17 1 O CONECT H6 1 C2 CONECT H5 1 C1 CONECT H96 1 C57 CONECT H31 1 C21 CONECT H32 1 C21 CONECT H33 1 C22 CONECT H34 1 C22 CONECT H35 1 C23 CONECT H36 1 C23 CONECT H37 1 C24 CONECT H38 1 C24 CONECT H39 1 C25 CONECT H40 1 C25 CONECT H41 1 C26 CONECT H42 1 C26 CONECT H43 1 C27 CONECT H44 1 C27 CONECT H45 1 C28 CONECT H46 1 C28 CONECT H47 1 C29 CONECT H48 1 C29 CONECT H49 1 C30 CONECT H50 1 C30 CONECT H51 1 C31 CONECT H52 1 C31 CONECT H53 1 C32 CONECT H54 1 C32 CONECT H55 1 C33 CONECT H56 1 C33 CONECT H57 1 C34 CONECT H58 1 C34 CONECT H59 1 C35 CONECT H60 1 C35 CONECT H61 1 C36 CONECT H62 1 C36 CONECT H63 1 C37 CONECT H64 1 C37 CONECT H65 1 C38 CONECT H66 1 C38 CONECT H67 1 C39 CONECT H68 1 C39 CONECT H69 1 C40 CONECT H70 1 C40 CONECT H71 1 C41 CONECT H72 1 C41 CONECT H73 1 C42 CONECT H74 1 C42 CONECT H75 1 C43 CONECT H76 1 C43 CONECT H77 1 C44 CONECT H78 1 C44 CONECT H79 1 C45 CONECT H80 1 C45 CONECT H81 1 C46 CONECT H82 1 C46 CONECT H83 1 N5 CONECT H84 1 C48 CONECT H85 1 C48 CONECT H86 1 C49 CONECT H87 1 C49 CONECT H88 1 C50 CONECT H89 1 C50 CONECT H90 1 C51 CONECT H91 1 C51 CONECT H2 1 C52 CONECT H4 1 C55 CONECT H3 1 C54 CONECT H93 1 C53 CONECT H92 1 C53 CONECT H95 1 N7 CONECT H94 1 N6 END HET J42 189 HETNAM J42 N-{[(1S)-5-({[4-bromo-2-({4,44-dioxo-48-[(3aS,4S,6aR)-2 HETNAM 2 J42 -oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16 HETNAM 3 J42 ,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetrac HETNAM 4 J42 ont-1-yl}oxy)phenyl]carbamoyl}amino)-1-carboxypentyl]ca HETNAM 5 J42 rbamoyl}-L-glutamic acid FORMUL J42 C58 H97 Br1 N8 O24 S1 RESIDUE J43 33 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 S21 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 C18 CONECT C6 3 N1 C5 CL20 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT C18 3 C5 O19 H18 CONECT O19 1 C18 CONECT CL20 1 C6 CONECT S21 2 C2 C22 CONECT C22 4 S21 H22 H22A H22B CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET J43 33 HETSYN J43 4-[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amin HETSYN 2 J43 o]benzenesulfonamide HETNAM J43 4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl] HETNAM 2 J43 amino}benzenesulfonamide FORMUL J43 C12 H11 Cl1 N4 O3 S2 RESIDUE J45 29 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 N18 CONECT C6 3 N1 C5 CL21 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT N18 3 C5 O19 O20 CONECT O19 1 N18 CONECT O20 1 N18 CONECT CL21 1 C6 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT HN1A 1 N17 END HET J45 29 HETNAM J45 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfona HETNAM 2 J45 mide FORMUL J45 C10 H8 Cl1 N5 O4 S1 RESIDUE J47 25 CONECT N1 1 C1 CONECT C1 2 N1 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 BR1 C5 CONECT BR1 1 C4 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 H3 CONECT C7 3 C2 C6 O1 CONECT O1 2 C7 C8 CONECT C8 3 O1 C9 C10 CONECT C9 3 C8 C13 H4 CONECT C10 3 C8 O2 C11 CONECT O2 2 C10 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 CL1 C13 CONECT CL1 1 C12 CONECT C13 3 C9 C12 H7 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 O2 CONECT H6 1 C11 CONECT H7 1 C13 END HET J47 25 HETNAM J47 5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile FORMUL J47 C13 H7 Br1 Cl1 N1 O2 RESIDUE J4X 47 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 N3 C4 CONECT N3 2 C2 HN3 CONECT C4 3 C2 C5 C20 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C19 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C21 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N12 C19 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 N14 N18 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 2 C13 C17 CONECT C19 3 C7 C11 C20 CONECT C20 3 C4 C19 H20 CONECT C21 3 C9 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET J4X 47 HETNAM J4X 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphtha HETNAM 2 J4X lene-2-carboxamide FORMUL J4X C22 H18 N6 O1 RESIDUE J4Z 40 CONECT C1 3 C2 C10 H1 CONECT N1 3 C2 C11 HN1 CONECT C2 3 C1 N1 C3 CONECT N2 3 N3 C11 C15 CONECT C3 3 C2 C4 H3 CONECT N3 2 N2 C16 CONECT C4 3 C3 C5 C9 CONECT N4 2 C15 C16 CONECT C5 3 C4 C6 H5 CONECT N5 2 C13 C15 CONECT C6 3 C5 C7 C22 CONECT C7 3 C6 C8 C25 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C1 C9 H10 CONECT C11 3 N1 N2 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 N5 C12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 N2 N4 N5 CONECT C16 3 N3 N4 H16 CONECT C22 3 C6 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C7 C24 H25 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET J4Z 40 HETNAM J4Z N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidi HETNAM 2 J4Z n-7-amine FORMUL J4Z C20 H15 N5 RESIDUE J53 81 CONECT O4 1 C31 CONECT C31 3 O4 O3 C29 CONECT O3 2 C31 H1 CONECT C29 4 C31 C30 C26 H2 CONECT C30 4 C29 C32 H3 H4 CONECT C32 4 C30 H5 H6 H7 CONECT C26 4 C29 C25 H8 H9 CONECT C25 3 C26 C24 C22 CONECT C24 3 C25 C23 H10 CONECT C23 3 C24 C21 H11 CONECT C21 3 C23 O1 C20 CONECT O1 2 C21 C34 CONECT C34 4 O1 C33 H12 H13 CONECT C33 4 C34 C28 H14 H15 CONECT C28 4 C33 C27 H16 H17 CONECT C27 4 C28 H18 H19 H20 CONECT C22 3 C25 C20 H21 CONECT C20 3 C21 C22 C19 CONECT C19 4 C20 N H22 H23 CONECT N 3 C19 C3 H24 CONECT C3 3 N O2 C1 CONECT O2 1 C3 CONECT C1 3 C3 C4 C2 CONECT C4 3 C1 C8 H25 CONECT C8 3 C4 C6 H26 CONECT C6 3 C8 C5 C7 CONECT C5 3 C6 C2 H27 CONECT C2 3 C1 C5 H28 CONECT C7 4 C6 C41 C9 C11 CONECT C41 4 C7 C37 H29 H30 CONECT C37 4 C41 C40 C39 H31 CONECT C40 4 C37 C12 H32 H33 CONECT C39 4 C37 C38 H34 H35 CONECT C38 4 C39 C9 C42 H36 CONECT C9 4 C7 C38 H37 H38 CONECT C42 4 C38 C12 H39 H40 CONECT C12 4 C40 C42 C11 H41 CONECT C11 4 C7 C12 H42 H43 CONECT H1 1 O3 CONECT H2 1 C29 CONECT H3 1 C30 CONECT H4 1 C30 CONECT H5 1 C32 CONECT H6 1 C32 CONECT H7 1 C32 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H10 1 C24 CONECT H11 1 C23 CONECT H12 1 C34 CONECT H13 1 C34 CONECT H14 1 C33 CONECT H15 1 C33 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C22 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 N CONECT H25 1 C4 CONECT H26 1 C8 CONECT H27 1 C5 CONECT H28 1 C2 CONECT H29 1 C41 CONECT H30 1 C41 CONECT H31 1 C37 CONECT H32 1 C40 CONECT H33 1 C40 CONECT H34 1 C39 CONECT H35 1 C39 CONECT H36 1 C38 CONECT H37 1 C9 CONECT H38 1 C9 CONECT H39 1 C42 CONECT H40 1 C42 CONECT H41 1 C12 CONECT H42 1 C11 CONECT H43 1 C11 END HET J53 81 HETNAM J53 (2S)-2-{4-butoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3, HETNAM 2 J53 7~]dec-1-yl]benzoyl}amino)methyl]benzyl}butanoic acid FORMUL J53 C33 H43 N1 O4 RESIDUE J54 31 CONECT O02 1 C06 CONECT C06 3 O02 C05 OXT CONECT C05 4 C06 O18 C04 H05 CONECT O18 2 C05 H18 CONECT C04 4 C05 N02 H041 H042 CONECT N02 3 C04 C03 H02 CONECT C03 3 N02 O01 N01 CONECT O01 1 C03 CONECT N01 3 C03 C02 H01 CONECT C02 4 N01 C01 H021 H022 CONECT C01 3 C02 CE1 CE2 CONECT CE1 3 C01 CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CG 3 CD1 CD2 HG CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 C01 CD2 HE2 CONECT OXT 2 C06 HOT CONECT H05 1 C05 CONECT HOT 1 OXT CONECT H18 1 O18 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H02 1 N02 CONECT H01 1 N01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD1 1 CD1 CONECT HG 1 CG CONECT HD2 1 CD2 END HET J54 31 HETNAM J54 (2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOI HETNAM 2 J54 C ACID FORMUL J54 C11 H14 N2 O4 RESIDUE J5Y 76 CONECT C 4 C1 H HA HB CONECT F 1 C32 CONECT N 3 C6 C7 C10 CONECT O 1 C15 CONECT CL 1 C4 CONECT C1 3 C C2 C6 CONECT N1 3 C8 C9 C11 CONECT O1 1 C26 CONECT C2 3 C1 C3 H2 CONECT N2 3 C15 C16 HN2 CONECT C3 3 C2 C4 H3 CONECT N3 3 C19 C20 HN3 CONECT C4 3 CL C3 C5 CONECT N4 3 C26 C27 HN4 CONECT C5 3 C4 C6 H5 CONECT N5 2 C29 C30 CONECT C6 3 N C1 C5 CONECT C7 4 N C8 H7 H7A CONECT C8 4 N1 C7 H8 H8A CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 N C9 H10 H10A CONECT C11 3 N1 C12 C33 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C32 CONECT C15 3 O N2 C14 CONECT C16 4 N2 C17 C26 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 3 C17 C19 C25 CONECT C19 3 N3 C18 H19 CONECT C20 3 N3 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C18 C20 C24 CONECT C26 3 O1 N4 C16 CONECT C27 3 N4 C28 C31 CONECT C28 3 C27 C29 H28 CONECT C29 3 N5 C28 H29 CONECT C30 3 N5 C31 H30 CONECT C31 3 C27 C30 H31 CONECT C32 3 F C14 C33 CONECT C33 3 C11 C32 H33 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 END HET J5Y 76 HETNAM J5Y Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2 HETNAM 2 J5Y -fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide FORMUL J5Y C34 H32 Cl1 F1 N6 O2 RESIDUE J5Z 31 CONECT C1 3 C2 C10 H1 CONECT N1 3 C2 C11 HN1 CONECT C2 3 C1 N1 C3 CONECT N2 3 N3 C11 C15 CONECT C3 3 C2 C4 H3 CONECT N3 2 N2 C16 CONECT C4 3 C3 C9 H4 CONECT N4 2 C15 C16 CONECT N5 2 C13 C15 CONECT C8 4 C9 F22 F23 F24 CONECT C9 3 C4 C8 C10 CONECT C10 3 C1 C9 H10 CONECT C11 3 N1 N2 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 N5 C12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 N2 N4 N5 CONECT C16 3 N3 N4 H16 CONECT F22 1 C8 CONECT F23 1 C8 CONECT F24 1 C8 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 END HET J5Z 31 HETNAM J5Z 5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1 HETNAM 2 J5Z ,5-a]pyrimidin-7-amine FORMUL J5Z C13 H10 F3 N5 RESIDUE J60 56 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT CAZ 4 CBA NAX HAZ1 HAZ2 CONECT NAX 3 CAZ CAY CAW CONECT CAY 4 NAX CBB HAY1 HAY2 CONECT CBB 4 CAY HBB1 HBB2 HBB3 CONECT CAW 4 NAX CAV HAW1 HAW2 CONECT CAV 4 CAW NAU HAV1 HAV2 CONECT NAU 3 CAV CAS HAU CONECT CAS 3 NAU OAT CAN CONECT OAT 1 CAS CONECT CAN 3 CAS CAM CAO CONECT CAM 3 CAN CAQ CAL CONECT CAQ 4 CAM HAQ1 HAQ2 HAQ3 CONECT CAO 3 CAN CAR NAP CONECT CAR 4 CAO HAR1 HAR2 HAR3 CONECT NAP 3 CAO CAL HAP CONECT CAL 3 CAM NAP CAK CONECT CAK 3 CAL CAG HAK CONECT CAG 3 CAK CAE CAI CONECT CAE 3 CAG CAD CAF CONECT CAD 3 CAE CAA HAD CONECT CAA 3 CAD CL CAB CONECT CL 1 CAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAF HAC CONECT CAF 3 CAE CAC NAH CONECT NAH 3 CAF CAI HAH CONECT CAI 3 CAG NAH OAJ CONECT OAJ 1 CAI CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU 1 NAU CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAP 1 NAP CONECT HAK 1 CAK CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAH 1 NAH END HET J60 56 HETNAM J60 5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)M HETNAM 2 J60 ETHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROL HETNAM 3 J60 E-3-CARBOXAMIDE FORMUL J60 C22 H27 Cl1 N4 O2 RESIDUE J67 51 CONECT O1 2 N2 HO1 CONECT N2 2 O1 C3 CONECT C3 3 N2 C4 C32 CONECT C4 3 C3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 C19 CONECT C7 4 N6 C8 H7 H7A CONECT C8 3 C7 C9 C18 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 F11 C12 CONECT F11 1 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 4 O15 O17 H16 H16A CONECT O17 2 C16 C18 CONECT C18 3 C8 C13 O17 CONECT C19 3 N6 C20 C32 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C32 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 3 C3 C19 C23 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET J67 51 HETNAM J67 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E HETNAM 2 J67 )-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime FORMUL J67 C25 H19 F1 N2 O4 RESIDUE J6Z 17 CONECT C1 4 S1 C2 C3 H1 CONECT S1 4 C1 O2 O3 O31 CONECT C2 4 C1 C4 H2 H2A CONECT O2 1 S1 CONECT C3 4 C1 H3 H3A H3B CONECT O3 1 S1 CONECT C4 4 C2 H4 H4A H4B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT O31 1 S1 END HET J6Z 17 HETNAM J6Z (2R)-butane-2-sulfonate FORMUL J6Z C4 H9 O3 S1 1- RESIDUE J71 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 N18 CONECT C6 3 N1 C5 O21 CONECT N7 3 C4 C23 HN7 CONECT C8 3 C9 C13 C23 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT N18 3 C5 O19 O20 CONECT O19 1 N18 CONECT O20 1 N18 CONECT O21 2 C6 C22 CONECT C22 4 O21 H22 H22A H22B CONECT C23 4 N7 C8 H23 H23A CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET J71 36 HETSYN J71 4-{[N-(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}ben HETSYN 2 J71 zenesulfonamide HETNAM J71 4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benze HETNAM 2 J71 nesulfonamide FORMUL J71 C12 H13 N5 O5 S1 RESIDUE J72 37 CONECT O1 2 N2 HO1 CONECT N2 2 O1 C3 CONECT C3 3 N2 C4 C25 CONECT C4 3 C3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 C19 CONECT C7 4 N6 C8 H7 H7A CONECT C8 3 C7 C9 C18 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 F11 C12 CONECT F11 1 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 4 O15 O17 H16 H16A CONECT O17 2 C16 C18 CONECT C18 3 C8 C13 O17 CONECT C19 3 N6 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 F23 C24 CONECT F23 1 C22 CONECT C24 3 C22 C25 H24 CONECT C25 3 C3 C19 C24 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 END HET J72 37 HETNAM J72 (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)meth HETNAM 2 J72 yl]-1H-indole-2,3-dione 3-oxime FORMUL J72 C17 H12 F2 N2 O4 RESIDUE J73 50 CONECT O42 2 C41 H42 CONECT C41 4 O42 C39 H411 H412 CONECT C39 3 C41 N38 C40 CONECT N38 2 C39 N37 CONECT N37 2 N38 N36 CONECT C40 3 C39 N36 H40 CONECT N36 3 N37 C40 C35 CONECT C35 4 N36 C34 H351 H352 CONECT C34 4 C35 C16 H341 H342 CONECT C16 3 C34 C17 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C13 3 C18 C14 O1 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 H15 CONECT O1 2 C13 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT H42 1 O42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET J73 50 HETNAM J73 METHANOL TRIAZOL ETHYL PHENYL 1O-ALPHA-D-MANNOPYRANOSID HETNAM 2 J73 E FORMUL J73 C17 H23 N3 O7 RESIDUE J74 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 N18 CONECT C6 3 N1 C5 CL21 CONECT N7 3 C4 C22 HN7 CONECT C8 3 C9 C13 C23 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT N18 3 C5 O19 O20 CONECT O19 1 N18 CONECT O20 1 N18 CONECT CL21 1 C6 CONECT C22 4 N7 C23 H22 H22A CONECT C23 4 C8 C22 H23 H23A CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET J74 35 HETNAM J74 4-{2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl}benze HETNAM 2 J74 nesulfonamide FORMUL J74 C12 H12 Cl1 N5 O4 S1 RESIDUE J75 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 N18 CONECT C6 3 N1 C5 N21 CONECT N7 3 C4 C29 HN7 CONECT C8 3 C9 C13 C29 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT N18 3 C5 O19 O20 CONECT O19 1 N18 CONECT O20 1 N18 CONECT N21 3 C6 C22 HN21 CONECT C22 4 N21 C23 H22 H22A CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 4 N7 C8 H29 H29A CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 END HET J75 47 HETSYN J75 4-{[N-(6-benzylamino-5-nitropyrimidin-4-yl)amino]methyl HETSYN 2 J75 }benzenesulfonamide HETNAM J75 4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}methyl HETNAM 2 J75 )benzenesulfonamide FORMUL J75 C18 H18 N6 O4 S1 RESIDUE J77 54 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N4 N6 CONECT N4 2 C5 N3 CONECT N3 2 C2 N4 CONECT N6 3 C5 C7 C11 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N6 C10 H111 H112 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C18 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET J77 54 HETSYN J77 R77975 HETNAM J77 (METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETAT HETNAM 2 J77 E FORMUL J77 C21 H27 N3 O3 RESIDUE J78 57 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N4 N6 CONECT N4 2 C5 N3 CONECT N3 2 C2 N4 CONECT N6 3 C5 C7 C11 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N6 C10 H111 H112 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET J78 57 HETSYN J78 R78206 HETNAM J78 (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETA HETNAM 2 J78 TE FORMUL J78 C22 H29 N3 O3 RESIDUE J7V 74 CONECT PBR 4 OAI OAF OAJ OBA CONECT OAI 1 PBR CONECT OAF 2 PBR HAF CONECT OAJ 2 PBR HAJ CONECT PBS 4 OAK OAG OBA OAY CONECT OAK 1 PBS CONECT OAG 2 PBS HAG CONECT OBA 2 PBR PBS CONECT OAY 2 PBS CAT CONECT CAT 4 OAY CBM HAT HATA CONECT CBM 4 CAT OAZ CBN HBM CONECT OAZ 2 CBM CBO CONECT CBN 4 CBM CBL NAX HBN CONECT CBL 4 CBN OAH CBO HBL CONECT OAH 2 CBL HOAH CONECT CBO 4 OAZ CBL N9 HBO CONECT N9 3 CBO C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CAA 4 CAR HAA HAAA HAAB CONECT CAB 4 CAS HAB HABA HABB CONECT OAD 1 CBC CONECT OAE 1 CBG CONECT CAM 3 CAN CBE HAM CONECT CAN 3 CAM CBH HAN CONECT CAP 3 CBE CBI HAP CONECT CAQ 3 CBF CBH HAQ CONECT CAR 4 CAA NBP HAR HARA CONECT CAS 4 CAB NBP HAS HASA CONECT NAX 3 CBN CBC HNAX CONECT OBB 2 CBG CBI CONECT CBC 3 OAD NAX CBF CONECT CBE 3 CAM CAP NBP CONECT CBF 3 CAQ CBC CBG CONECT CBG 3 OAE OBB CBF CONECT CBH 3 CAN CAQ CBI CONECT CBI 3 CAP OBB CBH CONECT NBP 3 CAR CAS CBE CONECT HAF 1 OAF CONECT HAJ 1 OAJ CONECT HAG 1 OAG CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HBL 1 CBL CONECT HOAH 1 OAH CONECT HBO 1 CBO CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAX 1 NAX END HET J7V 74 HETNAM J7V 3'-(7-diethylaminocoumarin-3-carbonylamino)-3'-deoxy-AD HETNAM 2 J7V P FORMUL J7V C24 H29 N7 O12 P2 RESIDUE J7Z 148 CONECT C1A 3 O1A O1G C2A CONECT O1A 1 C1A CONECT C1B 3 O1B C2B O2G CONECT O1B 1 C1B CONECT C1D 4 C2D O3G O6D H1D CONECT C1E 4 C2E O5D O6E H1E CONECT C1G 4 O1G C2G H1G H1GA CONECT O1G 2 C1A C1G CONECT C2A 4 C1A C3A H2A H2AA CONECT C2B 4 C1B C3B H2B H2BA CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2E 4 C1E O2E C3E H2E CONECT O2E 2 C2E HO2E CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C1B C2G CONECT C3A 4 C2A C4A H3A H3AA CONECT C3B 3 C2B C4B H3B CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E HO3E CONECT C3G 4 C2G O3G H3G H3GA CONECT O3G 2 C1D C3G CONECT C4A 4 C3A C5A H4A H4AA CONECT C4B 3 C3B C5B H4B CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C4D HO4D CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C4E HO4E CONECT C5A 3 C4A C6A H5A CONECT C5B 4 C4B C6B H5B H5BA CONECT C5D 4 C4D C6D O6D H5D CONECT O5D 2 C1E C6D CONECT C5E 4 C4E C6E O6E H5E CONECT O5E 2 C6E HO5E CONECT C6A 3 C5A C7A H6A CONECT C6B 3 C5B C7B H6B CONECT C6D 4 C5D O5D H6D H6DA CONECT O6D 2 C1D C5D CONECT C6E 4 C5E O5E H6E H6EA CONECT O6E 2 C1E C5E CONECT C7A 4 C6A C8A H7A H7AA CONECT C7B 3 C6B C8B H7B CONECT C8A 3 C7A C9A H8A CONECT C8B 4 C7B C9B H8B H8BA CONECT C9A 3 C8A CAA H9A CONECT C9B 3 C8B CAB H9B CONECT CAA 4 C9A CBA HAA HAAA CONECT CAB 3 C9B CBB HAB CONECT CBA 3 CAA CCA HBA CONECT CBB 4 CAB CCB HBB HBBA CONECT CCA 3 CBA CDA HCA CONECT CCB 3 CBB CDB HCB CONECT CDA 4 CCA CEA HDA HDAA CONECT CDB 3 CCB CEB HDB CONECT CEA 3 CDA CFA HEA CONECT CEB 4 CDB CFB HEB HEBA CONECT CFA 3 CEA CGA HFA CONECT CFB 3 CEB CGB HFB CONECT CGA 4 CFA CHA HGA HGAA CONECT CGB 3 CFB CHB HGB CONECT CHA 3 CGA CIA HHA CONECT CHB 4 CGB CIB HHB HHBA CONECT CIA 3 CHA CJA HIA CONECT CIB 4 CHB HIB HIBA HIBB CONECT CJA 4 CIA CKA HJA HJAA CONECT CKA 4 CJA HKA HKAA HKAB CONECT H1D 1 C1D CONECT H1E 1 C1E CONECT H1G 1 C1G CONECT H1GA 1 C1G CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H2G 1 C2G CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT H3B 1 C3B CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H3G 1 C3G CONECT H3GA 1 C3G CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H4B 1 C4B CONECT H4D 1 C4D CONECT HO4D 1 O4D CONECT H4E 1 C4E CONECT HO4E 1 O4E CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H5D 1 C5D CONECT H5E 1 C5E CONECT HO5E 1 O5E CONECT H6A 1 C6A CONECT H6B 1 C6B CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H7B 1 C7B CONECT H8A 1 C8A CONECT H8B 1 C8B CONECT H8BA 1 C8B CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HCA 1 CCA CONECT HCB 1 CCB CONECT HDA 1 CDA CONECT HDAA 1 CDA CONECT HDB 1 CDB CONECT HEA 1 CEA CONECT HEB 1 CEB CONECT HEBA 1 CEB CONECT HFA 1 CFA CONECT HFB 1 CFB CONECT HGA 1 CGA CONECT HGAA 1 CGA CONECT HGB 1 CGB CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHBA 1 CHB CONECT HIA 1 CIA CONECT HIB 1 CIB CONECT HIBA 1 CIB CONECT HIBB 1 CIB CONECT HJA 1 CJA CONECT HJAA 1 CJA CONECT HKA 1 CKA CONECT HKAA 1 CKA CONECT HKAB 1 CKA END HET J7Z 148 HETNAM J7Z (2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyr HETNAM 2 J7Z anosyl)oxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15- HETNAM 3 J7Z pentaenoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,1 HETNAM 4 J7Z 4,17-pentaenoate FORMUL J7Z C53 H80 O15 RESIDUE J80 60 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N4 N6 CONECT N4 2 C5 N3 CONECT N3 2 C2 N4 CONECT N6 3 C5 C7 C11 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C12 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N6 C10 H111 H112 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 3 O16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C20 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET J80 60 HETSYN J80 R80633 HETNAM J80 (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETAT HETNAM 2 J80 E FORMUL J80 C23 H31 N3 O3 RESIDUE J82 48 CONECT C1 3 N2 N8 C12 CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H31C H32C CONECT C4 4 C3 O5 H41C H42C CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 H61C H62C CONECT C7 4 N2 C6 H71C H72C CONECT N8 2 C1 C9 CONECT C9 3 N8 N10 C14 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 C12 O13 CONECT C12 3 C1 C11 H12 CONECT O13 1 C11 CONECT C14 4 C9 C15 H141 H142 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C19 C21 CONECT C18 4 C19 C20 H181 H182 CONECT C19 4 N17 C18 C26 H19 CONECT C20 3 C18 C21 C25 CONECT C21 3 N17 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 4 C19 H261 H262 H263 CONECT H12 1 C12 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H10 1 N10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H19 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET J82 48 HETNAM J82 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-M HETNAM 2 J82 ORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE FORMUL J82 C19 H22 N4 O3 RESIDUE J88 47 CONECT O1 2 N2 HO1 CONECT N2 2 O1 C3 CONECT C3 3 N2 C4 C24 CONECT C4 3 C3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 C19 CONECT C7 4 N6 C8 H7 H7A CONECT C8 3 C7 C9 C18 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 F11 C12 CONECT F11 1 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 4 O15 O17 H16 H16A CONECT O17 2 C16 C18 CONECT C18 3 C8 C13 O17 CONECT C19 3 N6 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C3 C19 C23 CONECT C25 3 C23 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET J88 47 HETNAM J88 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phe HETNAM 2 J88 nyl-1H-indole-2,3-dione 3-oxime FORMUL J88 C23 H17 F1 N2 O4 RESIDUE J8Z 45 CONECT N1 3 C2 C5 HN1 CONECT C2 4 N1 C3 C20 H2 CONECT C3 4 C2 O4 H3 H3A CONECT O4 2 C3 P7 CONECT C5 3 N1 O6 C11 CONECT O6 1 C5 CONECT P7 4 O4 O8 O9 O10 CONECT O8 1 P7 CONECT O9 1 P7 CONECT O10 1 P7 CONECT C11 3 C5 C12 S15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 S15 C19 CONECT S15 2 C11 C14 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C2 C22 H20 H20A CONECT C21 3 C22 C26 H21 CONECT C22 3 C20 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C24 H27 H27A H27B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET J8Z 45 HETNAM J8Z (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methy HETNAM 2 J8Z lphenyl)propyl phosphate FORMUL J8Z C19 H18 N1 O5 P1 S1 2- RESIDUE J90 33 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 N18 CONECT C6 3 N1 C5 O21 CONECT N7 3 C4 C22 HN7 CONECT C8 3 C9 C13 C22 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT N18 3 C5 O19 O20 CONECT O19 1 N18 CONECT O20 1 N18 CONECT O21 1 C6 CONECT C22 4 N7 C8 H22 H22A CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H22 1 C22 CONECT H22A 1 C22 END HET J90 33 HETSYN J90 4-{[(5-nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino]meth HETSYN 2 J90 yl}benzenesulfonamide HETNAM J90 4-{[(5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)amino]meth HETNAM 2 J90 yl}benzenesulfonamide FORMUL J90 C11 H11 N5 O5 S1 RESIDUE J94 48 CONECT C01 4 N02 H1 H2 H3 CONECT N02 4 C01 C03 C04 C15 CONECT C03 4 N02 H4 H5 H6 CONECT C04 4 N02 C05 H7 H19 CONECT C05 4 C04 C06 H8 H20 CONECT C06 3 C05 C07 C14 CONECT C07 3 C06 C08 C15 CONECT C08 3 C07 C09 H9 CONECT C09 3 C08 O10 C13 CONECT O10 2 C09 C11 CONECT C11 4 O10 O12 H10 H11 CONECT O12 2 C11 C13 CONECT C13 3 C09 O12 C14 CONECT C14 3 C06 C13 H12 CONECT C15 4 N02 C07 C16 H13 CONECT C16 4 C15 O17 C28 H14 CONECT O17 2 C16 C18 CONECT C18 3 O17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C28 CONECT C21 3 C20 O22 C25 CONECT O22 2 C21 C23 CONECT C23 4 O22 O24 H15 H16 CONECT O24 2 C23 C25 CONECT C25 3 C21 O24 C26 CONECT C26 3 C25 C27 H17 CONECT C27 3 C26 C28 H18 CONECT C28 3 C16 C20 C27 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C04 CONECT H8 1 C05 CONECT H9 1 C08 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 C04 CONECT H20 1 C05 END HET J94 48 HETNAM J94 (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][ HETNAM 2 J94 1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4, HETNAM 3 J94 5-g]isoquinolin-6-ium FORMUL J94 C21 H20 N1 O6 1+ RESIDUE J96 190 CONECT O23 1 C12 CONECT C12 3 O23 N2 C13 CONECT N2 3 C12 C11 H22 CONECT C11 4 N2 C10 H20 H21 CONECT C10 4 C11 C9 H18 H19 CONECT C9 4 C10 C8 H16 H17 CONECT C8 4 C9 C1 H14 H15 CONECT C1 4 C8 N C H CONECT N 3 C1 C2 H6 CONECT C2 3 N O6 N1 CONECT O6 1 C2 CONECT N1 3 C2 C3 H7 CONECT C3 4 N1 C7 C4 H1 CONECT C7 3 C3 O5 O4 CONECT O5 1 C7 CONECT O4 2 C7 H13 CONECT C4 4 C3 C5 H8 H9 CONECT C5 4 C4 C6 H10 H11 CONECT C6 3 C5 O3 O2 CONECT O3 1 C6 CONECT O2 2 C6 H12 CONECT C 3 C1 O1 O CONECT O1 2 C H5 CONECT O 1 C CONECT C13 4 C12 C14 H23 H24 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 O7 CONECT C18 3 C19 C17 H28 CONECT C17 3 C18 C16 H27 CONECT C16 3 C17 C15 H26 CONECT C15 3 C14 C16 H25 CONECT O7 2 C19 C20 CONECT C20 4 O7 C21 H29 H30 CONECT C21 4 C20 N3 H31 H32 CONECT N3 3 C21 C22 H33 CONECT C22 3 N3 O22 C23 CONECT O22 1 C22 CONECT C23 4 C22 C24 H34 H35 CONECT C24 4 C23 O8 H36 H37 CONECT O8 2 C24 C25 CONECT C25 4 O8 C26 H38 H39 CONECT C26 4 C25 O9 H40 H41 CONECT O9 2 C26 C27 CONECT C27 4 O9 C28 H42 H43 CONECT C28 4 C27 O10 H44 H45 CONECT O10 2 C28 C29 CONECT C29 4 O10 C30 H46 H47 CONECT C30 4 C29 O11 H48 H49 CONECT O11 2 C30 C31 CONECT C31 4 O11 C32 H50 H51 CONECT C32 4 C31 O12 H52 H53 CONECT O12 2 C32 C33 CONECT C33 4 O12 C34 H54 H55 CONECT C34 4 C33 O13 H56 H57 CONECT O13 2 C34 C35 CONECT C35 4 O13 C36 H58 H59 CONECT C36 4 C35 O14 H60 H61 CONECT O14 2 C36 C37 CONECT C37 4 O14 C38 H62 H63 CONECT C38 4 C37 O15 H64 H65 CONECT O15 2 C38 C39 CONECT C39 4 O15 C40 H66 H67 CONECT C40 4 C39 O16 H68 H69 CONECT O16 2 C40 C41 CONECT C41 4 O16 C42 H70 H71 CONECT C42 4 C41 O17 H72 H73 CONECT O17 2 C42 C43 CONECT C43 4 O17 C44 H74 H75 CONECT C44 4 C43 O18 H76 H77 CONECT O18 2 C44 C45 CONECT C45 4 O18 C46 H78 H79 CONECT C46 4 C45 O19 H80 H81 CONECT O19 2 C46 C47 CONECT C47 4 O19 C48 H82 H83 CONECT C48 4 C47 N4 H84 H85 CONECT N4 3 C48 C49 H86 CONECT C49 3 N4 O21 C50 CONECT O21 1 C49 CONECT C50 4 C49 C51 H87 H88 CONECT C51 4 C50 C52 H89 H90 CONECT C52 4 C51 C53 H91 H92 CONECT C53 4 C52 C54 H93 H94 CONECT C54 4 C53 C57 S H2 CONECT C57 4 C54 C56 N6 H4 CONECT C56 4 C57 C55 N5 H3 CONECT C55 4 C56 S H96 H95 CONECT S 2 C54 C55 CONECT N6 3 C57 C58 H98 CONECT C58 3 N6 O20 N5 CONECT O20 1 C58 CONECT N5 3 C56 C58 H97 CONECT H22 1 N2 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H 1 C1 CONECT H6 1 N CONECT H7 1 N1 CONECT H1 1 C3 CONECT H13 1 O4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 O2 CONECT H5 1 O1 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H28 1 C18 CONECT H27 1 C17 CONECT H26 1 C16 CONECT H25 1 C15 CONECT H29 1 C20 CONECT H30 1 C20 CONECT H31 1 C21 CONECT H32 1 C21 CONECT H33 1 N3 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C24 CONECT H37 1 C24 CONECT H38 1 C25 CONECT H39 1 C25 CONECT H40 1 C26 CONECT H41 1 C26 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C28 CONECT H45 1 C28 CONECT H46 1 C29 CONECT H47 1 C29 CONECT H48 1 C30 CONECT H49 1 C30 CONECT H50 1 C31 CONECT H51 1 C31 CONECT H52 1 C32 CONECT H53 1 C32 CONECT H54 1 C33 CONECT H55 1 C33 CONECT H56 1 C34 CONECT H57 1 C34 CONECT H58 1 C35 CONECT H59 1 C35 CONECT H60 1 C36 CONECT H61 1 C36 CONECT H62 1 C37 CONECT H63 1 C37 CONECT H64 1 C38 CONECT H65 1 C38 CONECT H66 1 C39 CONECT H67 1 C39 CONECT H68 1 C40 CONECT H69 1 C40 CONECT H70 1 C41 CONECT H71 1 C41 CONECT H72 1 C42 CONECT H73 1 C42 CONECT H74 1 C43 CONECT H75 1 C43 CONECT H76 1 C44 CONECT H77 1 C44 CONECT H78 1 C45 CONECT H79 1 C45 CONECT H80 1 C46 CONECT H81 1 C46 CONECT H82 1 C47 CONECT H83 1 C47 CONECT H84 1 C48 CONECT H85 1 C48 CONECT H86 1 N4 CONECT H87 1 C50 CONECT H88 1 C50 CONECT H89 1 C51 CONECT H90 1 C51 CONECT H91 1 C52 CONECT H92 1 C52 CONECT H93 1 C53 CONECT H94 1 C53 CONECT H2 1 C54 CONECT H4 1 C57 CONECT H3 1 C56 CONECT H96 1 C55 CONECT H95 1 C55 CONECT H98 1 N6 CONECT H97 1 N5 END HET J96 190 HETNAM J96 N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR) HETNAM 2 J96 -2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13, HETNAM 3 J96 16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetr HETNAM 4 J96 acont-1-yl}oxy)phenyl]acetyl}amino)pentyl]carbamoyl}-L- HETNAM 5 J96 glutamic acid FORMUL J96 C59 H99 N7 O24 S1 RESIDUE J99 55 CONECT C 4 C1 H HA HB CONECT F 1 C17 CONECT N 2 C5 C6 CONECT O 2 C1 C2 CONECT C1 4 C O C19 H1 CONECT N1 3 C6 HN1 HN1A CONECT O1 1 C13 CONECT C2 3 O C3 C6 CONECT N2 2 N3 C8 CONECT C3 3 C2 C4 H3 CONECT N3 3 N2 C9 C10 CONECT C4 3 C3 C5 C7 CONECT N4 3 C11 C12 C13 CONECT C5 3 N C4 H5 CONECT C6 3 N N1 C2 CONECT C7 3 C4 C8 C10 CONECT C8 3 N2 C7 C20 CONECT C9 4 N3 H9 H9A H9B CONECT C10 3 N3 C7 C11 CONECT C11 4 N4 C10 H11 H11A CONECT C12 4 N4 H12 H12A H12B CONECT C13 3 O1 N4 C14 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 F C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C1 C14 C18 CONECT C20 4 C8 C21 C22 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C20 C21 H22 H22A CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 END HET J99 55 HETNAM J99 (10R)-7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl HETNAM 2 J99 -16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]b HETNAM 3 J99 enzoxadiazacyclotetradecin-15(10H)-one FORMUL J99 C23 H24 F1 N5 O2 RESIDUE J9Z 42 CONECT C1 3 C2 C6 H1 CONECT N1 3 C8 C17 HN1 CONECT O1 1 C17 CONECT P1 4 O2 O3 O4 O5 CONECT C2 3 C1 C3 H2 CONECT O2 1 P1 CONECT C3 3 C2 C4 H3 CONECT O3 2 P1 C18 CONECT S3 2 C13 C16 CONECT C4 3 C3 C5 H4 CONECT O4 1 P1 CONECT C5 3 C4 C6 H5 CONECT O5 1 P1 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 N1 C7 C18 H8 CONECT C9 3 C10 C14 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 S3 C12 C14 CONECT C14 3 C9 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 S3 C15 C17 CONECT C17 3 N1 O1 C16 CONECT C18 4 O3 C8 H18 H18A CONECT H3 1 C3 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT HN1 1 N1 CONECT H18 1 C18 CONECT H18A 1 C18 END HET J9Z 42 HETNAM J9Z (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpr HETNAM 2 J9Z opyl phosphate FORMUL J9Z C18 H16 N1 O5 P1 S1 2- RESIDUE JA1 44 CONECT C 3 O C1 C17 CONECT N 3 O2 O3 C5 CONECT O 2 C HO CONECT C1 3 C O1 C8 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT O2 1 N CONECT C3 3 C2 C4 H3 CONECT O3 1 N CONECT C4 3 C3 C5 H4 CONECT C5 3 N C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 C1 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C17 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 H16 H16A H16B CONECT C17 3 C C10 H17 CONECT HO 1 O CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 END HET JA1 44 HETNAM JA1 5-HEXYL-2-(4-NITROPHENOXY)PHENOL FORMUL JA1 C18 H21 N1 O4 RESIDUE JA2 32 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 N9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N1 N9 C10 CONECT N9 2 C3 C8 CONECT C10 4 C8 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 HN15 HN1A CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT HN1A 1 N15 END HET JA2 32 HETNAM JA2 5-(1H-benzimidazol-2-yl)pentan-1-amine FORMUL JA2 C12 H17 N3 RESIDUE JA3 29 CONECT F1 1 C8 CONECT C8 3 F1 C9 C7 CONECT C9 3 C8 C10 C12 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 C9 C H12 CONECT C 3 C12 O C1 CONECT O 2 C H CONECT C7 3 C8 C1 H7 CONECT C1 3 C C7 O1 CONECT O1 2 C1 C2 CONECT C2 3 O1 C6 C3 CONECT C6 3 C2 F N CONECT F 1 C6 CONECT N 2 C6 C5 CONECT C5 3 N C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H 1 O CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 END HET JA3 29 HETNAM JA3 5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol FORMUL JA3 C13 H11 F2 N1 O2 RESIDUE JAC 44 CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT N1 2 C2 N2 CONECT O1 2 C5 C6 CONECT C2 3 C1 N1 C7 CONECT F2 1 C1 CONECT N2 3 N1 C3 C8 CONECT O2 1 C16 CONECT C3 3 N2 C4 C7 CONECT F3 1 C1 CONECT N3 3 C12 C13 C16 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 O1 C4 H5 H5A CONECT C6 4 O1 C7 H6 H6A CONECT C7 3 C2 C3 C6 CONECT C8 3 N2 C9 C18 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 4 N3 C11 H12 H12A CONECT C13 4 N3 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 O2 N3 C15 CONECT C17 3 C11 C18 H17 CONECT C18 3 C8 C17 H18 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 END HET JAC 44 HETNAM JAC 1-({4-[3-(TRIFLUOROMETHYL)-6,7-DIHYDROPYRANO[4,3-C]PYRA HETNAM 2 JAC ZOL-1(4H)-YL]PHENYL}METHYL)-2-PYRROLIDINONE FORMUL JAC C18 H18 F3 N3 O2 RESIDUE JAF 38 CONECT CAB 4 CAO H1 H2 H3 CONECT CAO 3 CAB CAK CAT CONECT CAK 3 CAO CAQ H4 CONECT CAQ 3 CAK OAF CAL CONECT OAF 2 CAQ H5 CONECT CAL 3 CAQ CAP H6 CONECT CAP 3 CAL CAC CAT CONECT CAC 4 CAP H7 H8 H9 CONECT CAT 3 CAO CAP NAM CONECT NAM 3 CAT SAU H10 CONECT SAU 4 NAM OAD OAE CAS CONECT OAD 1 SAU CONECT OAE 1 SAU CONECT CAS 3 SAU CAI CAJ CONECT CAI 3 CAS CAG H11 CONECT CAG 3 CAI CAR H12 CONECT CAR 3 CAG OAN CAH CONECT OAN 2 CAR CAA CONECT CAA 4 OAN H13 H14 H15 CONECT CAH 3 CAR CAJ H16 CONECT CAJ 3 CAS CAH H17 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAK CONECT H5 1 OAF CONECT H6 1 CAL CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 NAM CONECT H11 1 CAI CONECT H12 1 CAG CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAH CONECT H17 1 CAJ END HET JAF 38 HETNAM JAF N-(4-hydroxy-2,6-dimethylphenyl)-4-methoxybenzenesulfon HETNAM 2 JAF amide FORMUL JAF C15 H17 N1 O4 S1 RESIDUE JAI 52 CONECT C 3 O1 O2 CA CONECT N 3 CA C13 HN CONECT O1 1 C CONECT O2 2 C HO2 CONECT O3 1 C07 CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 C03 H02 H02A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 4 C04 C06 H05 H05A CONECT C06 4 C05 C07 C11 H06 CONECT C07 3 O3 C06 C09 CONECT C09 4 C07 C10 H09 H09A CONECT C10 4 C09 C11 H10 H10A CONECT C11 4 C06 C10 C12 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 N C12 O14 CONECT O14 1 C13 CONECT CD1 4 CG1 HD1 HD1A HD1B CONECT CG1 4 CB CD1 HG1 HG1A CONECT CG2 4 CB HG2 HG2A HG2B CONECT HN 1 N CONECT HO2 1 O2 CONECT HA 1 CA CONECT HB 1 CB CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET JAI 52 HETNAM JAI N-({(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}ac HETNAM 2 JAI etyl)-L-isoleucine FORMUL JAI C18 H29 N1 O4 RESIDUE JAK 36 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 N3 N10 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 N6 H5 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 N19 CONECT C8 3 C7 C9 C17 CONECT C9 3 C4 C8 N10 CONECT N10 3 C2 C9 C11 CONECT C11 4 N10 C12 C16 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C11 C15 H16 H16A CONECT C17 3 C8 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 3 C7 C18 H171 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H171 1 N19 END HET JAK 36 HETNAM JAK 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]py HETNAM 2 JAK rrolo[2,3-b]pyridine FORMUL JAK C14 H17 N5 RESIDUE JAN 56 CONECT C1 4 N1 H11A H12 H13A CONECT N1 3 C1 C2 C4 CONECT C2 3 N1 N2 H2 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 N1 C3 C5 CONECT C5 4 C4 C6 N3 C12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CL1 C10 CONECT CL1 1 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT N3 3 C5 HN31 HN32 CONECT C12 3 C5 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C17 C21 CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C14 C16 N4 CONECT N4 3 C17 C18 C19 CONECT C18 4 N4 H181 H182 H183 CONECT C19 3 N4 O1 C20 CONECT O1 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C14 C20 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 CL2 C25 CONECT CL2 1 C24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET JAN 56 HETSYN JAN R115777; TIPIFARNIB HETNAM JAN 6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL) HETNAM 2 JAN METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE FORMUL JAN C27 H22 Cl2 N4 O1 RESIDUE JAO 57 CONECT CAB 4 CAU H1 H2 H3 CONECT CAE 4 CAU O3 H4 H37 CONECT CAF 4 CAG H5 H6 H7 CONECT CAG 4 CAF CAH H8 H9 CONECT CAH 4 CAG CAI H10 H11 CONECT CAI 4 CAH CAJ H12 H13 CONECT CAJ 4 CAI CAK H14 H15 CONECT CAK 4 CAJ CAL H16 H17 CONECT CAL 4 CAK CAM H18 H33 CONECT CAM 4 CAL CAN H19 H34 CONECT CAN 4 CAM CAO H20 H21 CONECT CAO 4 CAN CAP H22 H23 CONECT CAP 4 CAO CAQ H24 H25 CONECT CAQ 4 CAP CAR H26 H27 CONECT CAR 4 CAQ CAS H28 H29 CONECT CAS 4 CAR CAT H30 H35 CONECT CAT 4 CAS CAU H31 H36 CONECT CAU 4 CAB CAE CAT H32 CONECT O3 2 CAE H38 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAF CONECT H7 1 CAF CONECT H8 1 CAG CONECT H9 1 CAG CONECT H10 1 CAH CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 CAI CONECT H14 1 CAJ CONECT H15 1 CAJ CONECT H16 1 CAK CONECT H17 1 CAK CONECT H18 1 CAL CONECT H19 1 CAM CONECT H20 1 CAN CONECT H21 1 CAN CONECT H22 1 CAO CONECT H23 1 CAO CONECT H24 1 CAP CONECT H25 1 CAP CONECT H26 1 CAQ CONECT H27 1 CAQ CONECT H28 1 CAR CONECT H29 1 CAR CONECT H30 1 CAS CONECT H31 1 CAT CONECT H32 1 CAU CONECT H33 1 CAL CONECT H34 1 CAM CONECT H35 1 CAS CONECT H36 1 CAT CONECT H37 1 CAE CONECT H38 1 O3 END HET JAO 57 HETNAM JAO (2S)-2-methylheptadecan-1-ol FORMUL JAO C18 H38 O1 RESIDUE JAR 51 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 N4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT N4 3 C2 N5 C13 CONECT N5 2 N4 C6 CONECT C6 3 N5 C7 H6 CONECT C7 3 C6 C8 C13 CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 3 N10 N12 C14 CONECT N12 2 C11 C13 CONECT C13 3 N4 C7 N12 CONECT C14 4 C11 C16 C26 H14 CONECT C16 4 C14 N17 H16 H16A CONECT N17 3 C16 C18 C25 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 N17 C26 H25 H25A CONECT C26 4 C14 C25 C28 H26 CONECT C28 4 C26 H28 H28A H28B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H6 1 C6 CONECT HN10 1 N10 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET JAR 51 HETNAM JAR 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methy HETNAM 2 JAR lethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one FORMUL JAR C20 H25 N5 O1 RESIDUE JAS 125 CONECT O13 2 C40 HO1 CONECT C40 4 O13 N4 H401 H402 CONECT N4 3 C40 C41 C35 CONECT C41 4 N4 H411 H412 H413 CONECT C35 3 N4 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 O12 C31 H32 CONECT O12 2 C32 C42 CONECT C42 4 O12 H421 H422 H423 CONECT C31 4 C32 C39 C30 H31 CONECT C39 4 C31 H391 H392 H393 CONECT C30 3 C31 O11 C29 CONECT O11 1 C30 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 C28 C38 C26 H27 CONECT C38 4 C27 H381 H382 H383 CONECT C26 4 C27 O10 C25 H26 CONECT O10 2 C26 C43 CONECT C43 4 O10 H431 H432 H433 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 O2 C23 H24 CONECT O2 2 C24 C1 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO2 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 O4 C6 H5 CONECT O4 2 C5 HO4 CONECT C6 4 C5 C7 H61 H62 CONECT C23 4 C24 C37 C22 H23 CONECT C37 4 C23 H371 H372 H373 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 O9 N3 CONECT O9 2 C18 C17 CONECT C17 3 O9 C16 H17 CONECT N3 2 C18 C16 CONECT C16 3 C17 N3 C15 CONECT C15 3 C16 N2 O8 CONECT N2 2 C15 C13 CONECT O8 2 C15 C14 CONECT C14 3 O8 C13 H14 CONECT C13 3 N2 C14 C12 CONECT C12 3 C13 N1 O7 CONECT N1 2 C12 C10 CONECT O7 2 C12 C11 CONECT C11 3 O7 C10 H11 CONECT C10 3 N1 C11 C9 CONECT C9 4 C10 O6 C8 H9 CONECT O6 2 C9 C44 CONECT C44 4 O6 H441 H442 H443 CONECT C8 4 C9 C36 C7 H8 CONECT C36 4 C8 H361 H362 H363 CONECT C7 3 C6 C8 O5 CONECT O5 1 C7 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H32 1 C32 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H31 1 C31 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H27 1 C27 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H26 1 C26 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H23 1 C23 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H8 1 C8 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HO1 1 O13 CONECT HO2 1 O3 END HET JAS 125 HETNAM JAS JASPISAMIDE A FORMUL JAS C44 H64 N4 O13 RESIDUE JB1 77 CONECT C31 4 C30 H31 H31A H31B CONECT C30 4 C31 C29 H30 H30A CONECT C29 4 C30 C28 H29 H29A CONECT C28 4 C29 C22 H28 H28A CONECT C22 4 C28 C23 C20 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 O03 H24 H24A CONECT O03 2 C24 HO03 CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 C08 H14 CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H18 H18A H18B CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C09 H11 H11A CONECT C09 4 C11 C08 H09 H09A CONECT C08 3 C14 C09 C07 CONECT C07 3 C08 C06 H07 CONECT C06 3 C07 C05 H06 CONECT C05 3 C06 C04 C10 CONECT C04 4 C05 C03 H04 H04A CONECT C03 4 C04 O02 C02 H03 CONECT O02 2 C03 HO02 CONECT C02 4 C03 C01 H02 H02A CONECT C01 4 C02 O01 C10 H01 CONECT O01 2 C01 HO01 CONECT C10 3 C05 C01 C19 CONECT C19 3 C10 H19 H19A CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO03 1 O03 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H07 1 C07 CONECT H06 1 C06 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H03 1 C03 CONECT HO02 1 O02 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H01 1 C01 CONECT HO01 1 O01 CONECT H19 1 C19 CONECT H19A 1 C19 END HET JB1 77 HETNAM JB1 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydr HETNAM 2 JB1 oxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro- HETNAM 3 JB1 1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan HETNAM 4 JB1 e-1,3-diol FORMUL JB1 C28 H46 O3 RESIDUE JB2 64 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H1 CONECT N1 3 C6 C2 H2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H3 H4 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H5 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H6 CONECT O2' 2 C2' H7 CONECT C3' 4 C2' O3' C4' H8 CONECT O3' 2 C3' H9 CONECT C4' 4 O4' C3' C5' H10 CONECT C5' 4 C4' O5' H11 H12 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P OPP CONECT O1P 1 P CONECT O2P 2 P H13 CONECT OPP 2 P P2 CONECT P2 4 OPP O3P O4P O1G CONECT O3P 2 P2 H14 CONECT O4P 1 P2 CONECT O1G 2 P2 C1G CONECT C1G 4 O1G O5G C2G H15 CONECT O5G 2 C1G C5G CONECT C5G 4 O5G C6G C4G H16 CONECT C6G 4 C5G H17 H18 H19 CONECT C2G 4 C1G O2G C3G H20 CONECT O2G 2 C2G H21 CONECT C3G 4 C2G O3G C4G H22 CONECT O3G 2 C3G H23 CONECT C4G 4 C5G C3G N4A H24 CONECT N4A 3 C4G H25 H26 CONECT H1 1 C8 CONECT H2 1 N1 CONECT H3 1 N2 CONECT H4 1 N2 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H13 1 O2P CONECT H14 1 O3P CONECT H15 1 C1G CONECT H16 1 C5G CONECT H17 1 C6G CONECT H18 1 C6G CONECT H19 1 C6G CONECT H20 1 C2G CONECT H21 1 O2G CONECT H22 1 C3G CONECT H23 1 O3G CONECT H24 1 C4G CONECT H25 1 N4A CONECT H26 1 N4A END HET JB2 64 HETNAM JB2 GDP-perosamine FORMUL JB2 C16 H26 N6 O14 P2 RESIDUE JB3 69 CONECT O4A 1 C4A CONECT C4A 3 O4A C5A N4A CONECT C5A 4 C4A H1 H2 H3 CONECT N4A 3 C4A C4G H4 CONECT C4G 4 N4A C5G C3G H5 CONECT C5G 4 C4G C6G O5G H6 CONECT C6G 4 C5G H7 H8 H9 CONECT O5G 2 C5G C1G CONECT C3G 4 C4G O3G C2G H10 CONECT O3G 2 C3G H11 CONECT C2G 4 C3G O2G C1G H12 CONECT O2G 2 C2G H13 CONECT C1G 4 O5G C2G O1G H14 CONECT O1G 2 C1G P2 CONECT P2 4 O1G O3P O4P OPP CONECT O3P 2 P2 H15 CONECT O4P 1 P2 CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H16 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H17 H18 CONECT C4' 4 C5' O4' C3' H19 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H20 CONECT O3' 2 C3' H21 CONECT C2' 4 C3' O2' C1' H22 CONECT O2' 2 C2' H23 CONECT C1' 4 O4' C2' N9 H24 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H25 CONECT N7 2 C8 C5 CONECT C4 3 N9 C5 N3 CONECT C5 3 N7 C4 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H26 H27 CONECT N1 3 C2 C6 H28 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT H1 1 C5A CONECT H2 1 C5A CONECT H3 1 C5A CONECT H4 1 N4A CONECT H5 1 C4G CONECT H6 1 C5G CONECT H7 1 C6G CONECT H8 1 C6G CONECT H9 1 C6G CONECT H10 1 C3G CONECT H11 1 O3G CONECT H12 1 C2G CONECT H13 1 O2G CONECT H14 1 C1G CONECT H15 1 O3P CONECT H16 1 O2P CONECT H17 1 C5' CONECT H18 1 C5' CONECT H19 1 C4' CONECT H20 1 C3' CONECT H21 1 O3' CONECT H22 1 C2' CONECT H23 1 O2' CONECT H24 1 C1' CONECT H25 1 C8 CONECT H26 1 N2 CONECT H27 1 N2 CONECT H28 1 N1 END HET JB3 69 HETNAM JB3 GDP-N-acetylperosamine FORMUL JB3 C18 H28 N6 O15 P2 RESIDUE JB7 61 CONECT C1 3 C2 O2 O1 CONECT C2 4 C1 C3 N1 H1 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 3 C4 O3 O4 CONECT C6 3 N2 O5 N1 CONECT C15 3 C14 C16 H6 CONECT C17 3 C18 BR C16 CONECT C18 3 C17 C19 H7 CONECT O8 1 C20 CONECT C20 3 O8 C21 N3 CONECT C21 4 C20 H8 H9 H10 CONECT N3 3 C20 C13 C12 CONECT C13 4 N3 C14 H11 H12 CONECT C14 3 C15 C13 C19 CONECT C19 3 C18 C14 H13 CONECT BR 1 C17 CONECT C16 3 C15 C17 H14 CONECT C12 4 N3 C11 H15 H16 CONECT C11 4 C12 C10 H17 H18 CONECT C10 4 C11 C9 H19 H20 CONECT C9 4 C10 C7 H21 H22 CONECT C7 4 C9 C8 N2 H23 CONECT C8 3 C7 O7 O6 CONECT O7 2 C8 H24 CONECT O6 1 C8 CONECT N2 3 C6 C7 H25 CONECT O5 1 C6 CONECT N1 3 C2 C6 H26 CONECT O2 1 C1 CONECT O1 2 C1 H27 CONECT O3 2 C5 H28 CONECT O4 1 C5 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C15 CONECT H7 1 C18 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C19 CONECT H14 1 C16 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C9 CONECT H22 1 C9 CONECT H23 1 C7 CONECT H24 1 O7 CONECT H25 1 N2 CONECT H26 1 N1 CONECT H27 1 O1 CONECT H28 1 O3 END HET JB7 61 HETSYN JB7 (S)-2-(3-((S)-5-(N-(4-bromobenzyl)acetamido)-1-carboxyp HETSYN 2 JB7 entyl)ureido)pentanedioic acid HETNAM JB7 N-({(1S)-5-[acetyl(4-bromobenzyl)amino]-1-carboxypentyl HETNAM 2 JB7 }carbamoyl)-L-glutamic acid FORMUL JB7 C21 H28 Br1 N3 O8 RESIDUE JBI 54 CONECT C1 3 C2 N2 N3 CONECT F1 1 C13 CONECT N1 2 C3 C4 CONECT O1 2 C20 C23 CONECT C2 3 C1 C3 N4 CONECT N2 2 C1 C4 CONECT C3 3 N1 C2 H3 CONECT N3 3 C1 C5 C6 CONECT C4 3 N1 N2 N5 CONECT N4 2 C2 C5 CONECT C5 3 N3 N4 N6 CONECT N5 3 C4 C7 HN5 CONECT C6 4 N3 C9 C12 H6 CONECT N6 3 C5 C8 HN6 CONECT C7 3 N5 C18 C22 CONECT C8 3 N6 C13 C17 CONECT C9 4 C6 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C6 C11 H12 H12A CONECT C13 3 F1 C8 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C8 C16 H17 CONECT C18 3 C7 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 O1 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C7 C21 H22 CONECT C23 4 O1 H23 H23A H23B CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET JBI 54 HETNAM JBI 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphen HETNAM 2 JBI yl)-9H-purine-2,8-diamine FORMUL JBI C23 H23 F1 N6 O1 RESIDUE JBT 152 CONECT O5P 1 C5P CONECT C5P 3 O5P N4P C6P CONECT N4P 3 C5P C3P H1 CONECT C3P 4 N4P C2P H2 H3 CONECT C2P 4 C3P S1P H4 H5 CONECT S1P 2 C2P C01 CONECT C6P 4 C5P C7P H6 H7 CONECT C7P 4 C6P N8P H8 H9 CONECT N8P 3 C7P C9P H10 CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP H11 CONECT OAP 2 CAP H12 CONECT CBP 4 CAP CDP CEP CCP CONECT CDP 4 CBP H13 H14 H15 CONECT CEP 4 CBP H16 H17 H18 CONECT CCP 4 CBP O6A H19 H20 CONECT O6A 2 CCP P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 2 P2A H21 CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5B CONECT O1A 2 P1A H22 CONECT O2A 1 P1A CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H23 H24 CONECT C4B 4 C5B C3B O4B H25 CONECT C3B 4 C4B O3B C2B H26 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O9A O8A O7A CONECT O9A 1 P3B CONECT O8A 2 P3B H27 CONECT O7A 2 P3B H28 CONECT C2B 4 C3B O2B C1B H29 CONECT O2B 2 C2B H30 CONECT O4B 2 C4B C1B CONECT C1B 4 C2B O4B N9A H31 CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H32 CONECT C8A 3 N9A N7A H33 CONECT N7A 2 C8A C5A CONECT C5A 3 C4A N7A C6A CONECT C6A 3 C5A N1A N6A CONECT N1A 2 C2A C6A CONECT N6A 3 C6A H34 H35 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H36 CONECT N1 3 C6 C2 H37 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H38 H39 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H40 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H41 CONECT O2' 2 C2' H42 CONECT C3' 4 C2' O3' C4' H43 CONECT O3' 2 C3' H44 CONECT C4' 4 O4' C3' C5' H45 CONECT C5' 4 C4' O5' H46 H47 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P OPP CONECT O1P 2 P H48 CONECT O2P 1 P CONECT OPP 2 P P2 CONECT P2 4 OPP O3P O4P O1G CONECT O3P 1 P2 CONECT O4P 2 P2 H49 CONECT O1G 2 P2 C1G CONECT C1G 4 O1G O5G C2G H50 CONECT O5G 2 C1G C5G CONECT C5G 4 O5G C6G C4G H51 CONECT C6G 4 C5G H52 H53 H54 CONECT C2G 4 C1G O2G C3G H55 CONECT O2G 2 C2G H56 CONECT C3G 4 C2G O3G C4G H57 CONECT O3G 2 C3G H58 CONECT C4G 4 C5G C3G N4A H59 CONECT N4A 3 C4G C01 H60 CONECT C01 4 S1P N4A C02 H62 CONECT C02 4 C01 H63 H64 H65 CONECT H1 1 N4P CONECT H2 1 C3P CONECT H3 1 C3P CONECT H4 1 C2P CONECT H5 1 C2P CONECT H6 1 C6P CONECT H7 1 C6P CONECT H8 1 C7P CONECT H9 1 C7P CONECT H10 1 N8P CONECT H11 1 CAP CONECT H12 1 OAP CONECT H13 1 CDP CONECT H14 1 CDP CONECT H15 1 CDP CONECT H16 1 CEP CONECT H17 1 CEP CONECT H18 1 CEP CONECT H19 1 CCP CONECT H20 1 CCP CONECT H21 1 O5A CONECT H22 1 O1A CONECT H23 1 C5B CONECT H24 1 C5B CONECT H25 1 C4B CONECT H26 1 C3B CONECT H27 1 O8A CONECT H28 1 O7A CONECT H29 1 C2B CONECT H30 1 O2B CONECT H31 1 C1B CONECT H32 1 C2A CONECT H33 1 C8A CONECT H34 1 N6A CONECT H35 1 N6A CONECT H36 1 C8 CONECT H37 1 N1 CONECT H38 1 N2 CONECT H39 1 N2 CONECT H40 1 C1' CONECT H41 1 C2' CONECT H42 1 O2' CONECT H43 1 C3' CONECT H44 1 O3' CONECT H45 1 C4' CONECT H46 1 C5' CONECT H47 1 C5' CONECT H48 1 O1P CONECT H49 1 O4P CONECT H50 1 C1G CONECT H51 1 C5G CONECT H52 1 C6G CONECT H53 1 C6G CONECT H54 1 C6G CONECT H55 1 C2G CONECT H56 1 O2G CONECT H57 1 C3G CONECT H58 1 O3G CONECT H59 1 C4G CONECT H60 1 N4A CONECT H62 1 C01 CONECT H63 1 C02 CONECT H64 1 C02 CONECT H65 1 C02 END HET JBT 152 HETNAM JBT GDP-N-acetylperosamine-coenzyme A FORMUL JBT C39 H64 N13 O30 P5 S1 RESIDUE JBW 37 CONECT O 1 C13 CONECT C13 3 O N3 C12 CONECT N3 3 C13 C14 H3 CONECT C14 4 N3 C16 C15 H14 CONECT C16 4 C14 C15 H161 H162 CONECT C15 4 C14 C16 H151 H152 CONECT C12 3 C13 C11 S CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT S 2 C12 C9 CONECT C9 3 C10 S N2 CONECT N2 3 C9 C1 C3 CONECT C1 3 N2 C N CONECT C 4 C1 HC1 HC2 HC3 CONECT C3 3 N2 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 C8 CONECT C2 3 C3 C7 N CONECT N 2 C1 C2 CONECT C8 2 C7 N1 CONECT N1 1 C8 CONECT H3 1 N3 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET JBW 37 HETNAM JBW 5-(4-cyano-2-methyl-1H-benzimidazol-1-yl)-N-cyclopropyl HETNAM 2 JBW thiophene-2-carboxamide FORMUL JBW C17 H14 N4 O1 S1 RESIDUE JC1 77 CONECT C31 4 C30 H31 H31A H31B CONECT C30 4 C31 C29 H30 H30A CONECT C29 4 C30 C28 H29 H29A CONECT C28 4 C29 C22 H28 H28A CONECT C22 4 C28 C23 C20 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 O03 H24 H24A CONECT O03 2 C24 HO03 CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 C08 H14 CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H18 H18A H18B CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C09 H11 H11A CONECT C09 4 C11 C08 H09 H09A CONECT C08 3 C14 C09 C07 CONECT C07 3 C08 C06 H07 CONECT C06 3 C07 C05 H06 CONECT C05 3 C06 C04 C10 CONECT C04 4 C05 C03 H04 H04A CONECT C03 4 C04 O02 C02 H03 CONECT O02 2 C03 HO02 CONECT C02 4 C03 C01 H02 H02A CONECT C01 4 C02 O01 C10 H01 CONECT O01 2 C01 HO01 CONECT C10 3 C05 C01 C19 CONECT C19 3 C10 H19 H19A CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO03 1 O03 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H07 1 C07 CONECT H06 1 C06 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H03 1 C03 CONECT HO02 1 O02 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H01 1 C01 CONECT HO01 1 O01 CONECT H19 1 C19 CONECT H19A 1 C19 END HET JC1 77 HETNAM JC1 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-(2-hydr HETNAM 2 JC1 oxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro- HETNAM 3 JC1 1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan HETNAM 4 JC1 e-1,3-diol FORMUL JC1 C28 H46 O3 RESIDUE JCB 32 CONECT C1 3 C3 C10 HB CONECT C3 3 C1 C5 HC CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C9 H4 CONECT C9 3 C7 C10 C15 CONECT C10 3 C1 C9 N11 CONECT N11 3 C10 C13 S6 CONECT C13 3 N11 C15 HA CONECT C15 3 C9 C13 H1 CONECT O21 1 S6 CONECT O24 1 S6 CONECT C25 4 C28 H2 H10 H11 CONECT C28 3 C25 C29 C37 CONECT S6 4 N11 O21 O24 C33 CONECT C29 3 C28 C31 H29 CONECT C31 3 C29 C33 H13 CONECT C33 3 S6 C31 C35 CONECT C35 3 C33 C37 H3 CONECT C37 3 C28 C35 H37 CONECT HB 1 C1 CONECT HC 1 C3 CONECT H5 1 C5 CONECT H4 1 C7 CONECT HA 1 C13 CONECT H1 1 C15 CONECT H2 1 C25 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H29 1 C29 CONECT H13 1 C31 CONECT H3 1 C35 CONECT H37 1 C37 END HET JCB 32 HETNAM JCB N-(P-TOLUENESULFONYL)-INDOLE FORMUL JCB C15 H13 N1 O2 S1 RESIDUE JCL 30 CONECT N3 3 C2 C4 H3 CONECT N1 3 C6 C2 H1 CONECT C6 3 N1 CL C5 CONECT CL 1 C6 CONECT C5 3 C6 C7 C4 CONECT C7 4 C5 C8 H7C1 H7C2 CONECT C2 3 N3 N1 O1 CONECT C4 3 N3 C5 O2 CONECT O1 1 C2 CONECT O2 1 C4 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 O27 H101 H102 CONECT O27 2 C10 P CONECT P 4 O27 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H3 1 N3 CONECT H1 1 N1 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET JCL 30 HETNAM JCL 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) HETNAM 2 JCL BUTYL PHOSPHATE FORMUL JCL C8 H12 Cl1 N2 O6 P1 RESIDUE JD5 44 CONECT OAJ 1 PAI CONECT PAI 4 OAJ OAK OAL CAH CONECT OAK 2 PAI H1 CONECT OAL 2 PAI H2 CONECT CAH 4 PAI PAM NAG H3 CONECT PAM 4 CAH OAO OAP OAN CONECT OAO 1 PAM CONECT OAP 2 PAM H4 CONECT OAN 2 PAM H5 CONECT NAG 3 CAH CAD H6 CONECT CAD 3 NAG CAE CAC CONECT CAE 3 CAD CAF H7 CONECT CAC 3 CAD NAB H8 CONECT NAB 2 CAC CAA CONECT CAA 3 NAB CAF H9 CONECT CAF 3 CAE CAA CAQ CONECT CAQ 3 CAF CAV CAR CONECT CAV 3 CAQ CAU H10 CONECT CAU 3 CAV CAT H11 CONECT CAR 3 CAQ CAS H12 CONECT CAS 3 CAR CAT H13 CONECT CAT 3 CAU CAS OAW CONECT OAW 2 CAT CAX CONECT CAX 4 OAW CAY CAZ H14 CONECT CAY 4 CAX CAZ H15 H16 CONECT CAZ 4 CAX CAY H17 H18 CONECT H1 1 OAK CONECT H2 1 OAL CONECT H3 1 CAH CONECT H4 1 OAP CONECT H5 1 OAN CONECT H6 1 NAG CONECT H7 1 CAE CONECT H8 1 CAC CONECT H9 1 CAA CONECT H10 1 CAV CONECT H11 1 CAU CONECT H12 1 CAR CONECT H13 1 CAS CONECT H14 1 CAX CONECT H15 1 CAY CONECT H16 1 CAY CONECT H17 1 CAZ CONECT H18 1 CAZ END HET JD5 44 HETNAM JD5 [({5-[4-(cyclopropyloxy)phenyl]pyridin-3-yl}amino)metha HETNAM 2 JD5 nediyl]bis(phosphonic acid) FORMUL JD5 C15 H18 N2 O7 P2 RESIDUE JDB 41 CONECT OAJ 2 CAI H1 CONECT CAI 3 OAJ OAK C4 CONECT OAK 1 CAI CONECT C4 3 CAI N3 C5 CONECT N3 3 C4 C2 H17 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 H2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 CAL CONECT CAL 4 C5 CAM H4 H5 CONECT CAM 4 CAL CAN H6 H7 CONECT CAN 3 CAM CAS CAO CONECT CAS 3 CAN CAR H8 CONECT CAR 3 CAS CAT CAQ CONECT CAT 3 CAR CAW H9 CONECT CAW 3 CAT OAX CAV CONECT OAX 2 CAW CAY CONECT CAY 4 OAX H10 H11 H12 CONECT CAV 3 CAW CAU H13 CONECT CAU 3 CAV CAQ H14 CONECT CAQ 3 CAR CAU CAP CONECT CAP 3 CAQ CAO H15 CONECT CAO 3 CAN CAP H16 CONECT H1 1 OAJ CONECT H2 1 N1 CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAS CONECT H9 1 CAT CONECT H10 1 CAY CONECT H11 1 CAY CONECT H12 1 CAY CONECT H13 1 CAV CONECT H14 1 CAU CONECT H15 1 CAP CONECT H16 1 CAO CONECT H17 1 N3 END HET JDB 41 HETNAM JDB 5-[2-(7-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6 HETNAM 2 JDB -tetrahydropyrimidine-4-carboxylic acid FORMUL JDB C18 H16 N2 O5 RESIDUE JDC 73 CONECT C1 4 N2 C8A H1 H2 CONECT N2 3 C1 C3 H3 CONECT C3 4 N2 C4 C1A H5 CONECT C4 4 C3 C4A H6 H7 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H8 CONECT C6 3 C5 C7 H9 CONECT C7 3 C6 O7 C8 CONECT O7 2 C7 H10 CONECT C8 3 C7 C8A H11 CONECT C8A 3 C1 C4A C8 CONECT C1A 3 C3 O1 N2A CONECT O1 1 C1A CONECT N2A 3 C1A C2A H12 CONECT C2A 4 N2A C3A C4D H13 CONECT C3A 4 C2A C3D C3B H14 CONECT C3D 4 C3A H15 H16 H17 CONECT C3B 4 C3A H18 H19 H20 CONECT C4D 4 C2A N11 H21 H22 CONECT N11 3 C4D C21 C61 CONECT C21 4 N11 C31 H24 H25 CONECT C31 4 C21 C34 C41 H26 CONECT C34 4 C31 H27 H28 H29 CONECT C41 4 C31 C51 C4E C1C CONECT C51 4 C41 C61 H30 H31 CONECT C61 4 N11 C51 H32 H33 CONECT C4E 4 C41 H34 H35 H36 CONECT C1C 3 C41 C2C C6C CONECT C2C 3 C1C C3C H37 CONECT C3C 3 C2C O3C C4C CONECT O3C 2 C3C H38 CONECT C4C 3 C3C C5C H39 CONECT C5C 3 C4C C6C H40 CONECT C6C 3 C1C C5C H41 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 O7 CONECT H11 1 C8 CONECT H12 1 N2A CONECT H13 1 C2A CONECT H14 1 C3A CONECT H15 1 C3D CONECT H16 1 C3D CONECT H17 1 C3D CONECT H18 1 C3B CONECT H19 1 C3B CONECT H20 1 C3B CONECT H21 1 C4D CONECT H22 1 C4D CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 C31 CONECT H27 1 C34 CONECT H28 1 C34 CONECT H29 1 C34 CONECT H30 1 C51 CONECT H31 1 C51 CONECT H32 1 C61 CONECT H33 1 C61 CONECT H34 1 C4E CONECT H35 1 C4E CONECT H36 1 C4E CONECT H37 1 C2C CONECT H38 1 O3C CONECT H39 1 C4C CONECT H40 1 C5C CONECT H41 1 C6C END HET JDC 73 HETNAM JDC (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3 HETNAM 2 JDC ,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4- HETNAM 3 JDC tetrahydroisoquinoline-3-carboxamide FORMUL JDC C28 H39 N3 O3 RESIDUE JDM 35 CONECT OAJ 2 CAI H1 CONECT CAI 3 OAJ OAK C4 CONECT OAK 1 CAI CONECT C4 3 CAI N3 C5 CONECT N3 3 C4 C2 H2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 H3 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 CAL CONECT CAL 4 C5 CAM H4 H5 CONECT CAM 4 CAL CAN H6 H7 CONECT CAN 3 CAM CAO CAS CONECT CAO 3 CAN CAP H8 CONECT CAP 3 CAO CAQ H9 CONECT CAQ 3 CAP CAR H10 CONECT CAR 3 CAQ CAS H11 CONECT CAS 3 CAN CAR CAT CONECT CAT 4 CAS OAU H12 H13 CONECT OAU 2 CAT H14 CONECT H1 1 OAJ CONECT H2 1 N3 CONECT H3 1 N1 CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAO CONECT H9 1 CAP CONECT H10 1 CAQ CONECT H11 1 CAR CONECT H12 1 CAT CONECT H13 1 CAT CONECT H14 1 OAU END HET JDM 35 HETNAM JDM 5-{2-[2-(hydroxymethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6- HETNAM 2 JDM tetrahydropyrimidine-4-carboxylic acid FORMUL JDM C14 H14 N2 O5 RESIDUE JDR 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 S21 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 C18 CONECT C6 3 N1 C5 CL20 CONECT N7 3 C4 C23 HN7 CONECT C8 3 C9 C13 C23 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT C18 3 C5 O19 H18 CONECT O19 1 C18 CONECT CL20 1 C6 CONECT S21 2 C2 C22 CONECT C22 4 S21 H22 H22A H22B CONECT C23 4 N7 C8 H23 H23A CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET JDR 36 HETSYN JDR 4-{[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)ami HETSYN 2 JDR no]methyl}benzenesulfonamide HETNAM JDR 4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl HETNAM 2 JDR ]amino}methyl)benzenesulfonamide FORMUL JDR C13 H13 Cl1 N4 O3 S2 RESIDUE JDT 39 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 C72 H71 H72 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 P C5' CONECT C72 4 C7 H72A H72B H72C CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H72A 1 C72 CONECT H72B 1 C72 CONECT H72C 1 C72 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET JDT 39 HETNAM JDT 2'-deoxy-5-ethyluridine 5'-(dihydrogen phosphate) FORMUL JDT C11 H17 N2 O8 P1 RESIDUE JDX 61 CONECT C15 3 C16 C14 H15 CONECT C16 3 C15 C17 H16 CONECT C14 3 C15 C13 H14 CONECT C17 3 C16 C18 H17 CONECT C23 3 C24 C22 H23 CONECT C6 3 C7 C5 H6 CONECT C10 3 C9 C5 H10 CONECT C24 3 C23 C25 H24 CONECT C7 3 C6 C8 H7 CONECT C9 3 C10 C8 H9 CONECT C13 3 C14 C18 C2 CONECT C30 3 C22 C29 C31 CONECT C5 3 C6 C10 C4 CONECT C18 3 C17 C13 C19 CONECT C22 3 C23 C30 C21 CONECT C25 3 C24 C29 H25 CONECT C29 3 C30 C25 O28 CONECT C8 3 C7 C9 O11 CONECT C2 3 C13 N3 O1 CONECT C31 3 C30 O33 O32 CONECT C27 4 O28 H271 H272 H273 CONECT C12 4 O11 H121 H122 H123 CONECT C4 4 C5 N3 H41C H42C CONECT C19 4 C18 N20 H191 H192 CONECT C21 4 C22 N20 H211 H212 CONECT N3 3 C2 C4 H3 CONECT N20 3 C19 C21 C20 CONECT O33 1 C31 CONECT O1 1 C2 CONECT O32 2 C31 H32 CONECT O28 2 C29 C27 CONECT C20 4 N20 H201 H202 H203 CONECT O11 2 C8 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H25 1 C25 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H3 1 N3 CONECT H32 1 O32 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET JDX 61 HETNAM JDX 2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phen HETNAM 2 JDX yl]methyl-methyl-amino]methyl]benzoic acid FORMUL JDX C26 H28 N2 O5 RESIDUE JE2 78 CONECT C3 3 C4 C1 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C1 C8 CONECT C1 3 C3 C7 O2 CONECT C8 4 C7 HC81 HC82 HC83 CONECT C9 3 C6 O10 N11 CONECT O2 2 C1 HO2 CONECT O10 1 C9 CONECT C22 3 O23 C20 N24 CONECT N11 3 C9 C12 H11 CONECT O23 1 C22 CONECT C20 4 C22 C12 O21 H20 CONECT C14 3 C13 C15 C19 CONECT C13 4 C14 C12 H131 H132 CONECT C17 3 C16 C18 H17 CONECT C12 4 N11 C20 C13 H12 CONECT O21 2 C20 H21 CONECT C15 3 C14 C16 H15 CONECT C19 3 C14 C18 H19 CONECT C16 3 C17 C15 H16 CONECT C18 3 C17 C19 H18 CONECT C31 3 O32 C30 N33 CONECT N24 3 C22 C30 C25 CONECT O32 1 C31 CONECT C30 4 C31 N24 C27 H30 CONECT C27 4 C30 C28 C29 S26 CONECT C25 4 N24 S26 H251 H252 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT S26 2 C27 C25 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT C41 4 C36 H411 H412 H413 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HO2 1 O2 CONECT H11 1 N11 CONECT H20 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H30 1 C30 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET JE2 78 HETSYN JE2 JE-2147, AG1776, KNI-764 HETNAM JE2 (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl HETNAM 2 JE2 )amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzy HETNAM 3 JE2 l)-1,3-thiazolidine-4-carboxamide FORMUL JE2 C32 H37 N3 O5 S1 RESIDUE JEF 104 CONECT C38 4 O12 H381 H382 H383 CONECT O12 2 C38 C37 CONECT C37 4 O12 C36 H371 H372 CONECT C36 4 C37 O11 H361 H362 CONECT O11 2 C36 C33 CONECT C33 4 O11 C34 C32 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C32 4 C33 O10 H321 H322 CONECT O10 2 C32 C19 CONECT C19 4 O10 C40 C20 H19 CONECT C40 4 C19 H401 H402 H403 CONECT C20 4 C19 O H201 H202 CONECT O 2 C20 C CONECT C 4 O C18 C17 H CONECT C18 4 C H181 H182 H183 CONECT C17 4 C OH H171 H172 CONECT OH 2 C17 C2 CONECT C2 4 OH C1 C3 H2 CONECT C1 4 C2 H11A H12 H13A CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C5 CONECT C5 4 O2 C6 C4 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C4 4 C5 O3 H41 H42 CONECT O3 2 C4 C7 CONECT C7 4 O3 C9 C8 H7 CONECT C9 4 C7 H91 H92 H93 CONECT C8 4 C7 O4 H81 H82 CONECT O4 2 C8 C11 CONECT C11 4 O4 C12 C10 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C10 4 C11 O5 H101 H102 CONECT O5 2 C10 C13 CONECT C13 4 O5 C15 C14 H13 CONECT C15 4 C13 H151 H152 H153 CONECT C14 4 C13 O6 H141 H142 CONECT O6 2 C14 C16 CONECT C16 4 O6 C30 H161 H162 CONECT C30 4 C16 C31 N1 H30 CONECT C31 4 C30 H311 H312 H313 CONECT N1 3 C30 HN11 HN12 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H19 1 C19 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H 1 C CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H2 1 C2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET JEF 104 HETSYN JEF JEFFAMINE HETNAM JEF O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE G HETNAM 2 JEF LYCOL 500) FORMUL JEF C30 H63 N1 O10 RESIDUE JEG 20 CONECT N01 3 C02 H1 H2 CONECT C02 4 N01 C03 C06 C11 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H4 CONECT O05 1 C03 CONECT C06 4 C02 C07 H5 H6 CONECT C07 4 C06 C08 C11 H7 CONECT C08 3 C07 O09 O10 CONECT O09 1 C08 CONECT O10 2 C08 H8 CONECT C11 4 C02 C07 H9 H10 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H4 1 O04 CONECT H5 1 C06 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 O10 CONECT H9 1 C11 CONECT H10 1 C11 END HET JEG 20 HETNAM JEG trans-1-aminocyclobutane-1,3-dicarboxylic acid FORMUL JEG C6 H9 N1 O4 RESIDUE JEN 41 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 N4 C8 CONECT N4 2 C3 N5 CONECT N5 2 N4 C6 CONECT C6 3 N5 C7 N9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N9 3 C6 C10 C14 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C15 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 N9 C13 H141 H142 CONECT C15 3 N12 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 C17 H211 H212 H213 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET JEN 41 HETNAM JEN 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZIN HETNAM 2 JEN E FORMUL JEN C16 H20 N4 O1 RESIDUE JF0 60 CONECT CAA 4 CAY HAA1 HAA2 HAA3 CONECT CAY 3 CAA CAN CAF CONECT CAN 3 CAY CBB HAN CONECT CAF 3 CAY CAC HAF CONECT CAC 3 CAF CAG HAC CONECT CAG 3 CAC CBB HAG CONECT CBB 3 CAN CAG CBA CONECT CBA 3 CBB CAM CAL CONECT CAM 3 CBA CAK HAM CONECT CAK 3 CAM CAZ HAK CONECT CAL 3 CBA CAJ HAL CONECT CAJ 3 CAL CAZ HAJ CONECT CAZ 3 CAK CAJ OAW CONECT OAW 2 CAZ CAR CONECT CAR 4 OAW CAP HAR1 HAR2 CONECT CAP 4 CAR CAO HAP1 HAP2 CONECT CAO 4 CAP CAQ HAO1 HAO2 CONECT CAQ 4 CAO CAS HAQ1 HAQ2 CONECT CAS 4 CAQ NBD HAS1 HAS2 CONECT NBD 3 CAS CAX CAT CONECT CAX 3 NBD OAB NBE CONECT OAB 1 CAX CONECT CAT 4 NBD CAU HAT HAR CONECT CAU 4 CAT NBE HAU HAS CONECT NBE 3 CAX CAU CBC CONECT CBC 3 NBE CAH CAI CONECT CAH 3 CBC CAD HAH CONECT CAD 3 CAH NAV HAD CONECT NAV 2 CAD CAE CONECT CAE 3 NAV CAI HAE CONECT CAI 3 CBC CAE HAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAN 1 CAN CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAR 1 CAT CONECT HAS 1 CAU END HET JF0 60 HETNAM JF0 1-(5-((3'-METHYL-[1,1'-BIPHENYL]-4-YL)OXY)PENTYL)-3-( FORMUL JF0 C26 H29 N3 O2 RESIDUE JF1 41 CONECT CAJ 4 CAO CAL H1 H2 CONECT CAO 4 CAJ CAD CAM NAN CONECT CAD 4 CAO H3 H4 H5 CONECT CAM 4 CAO CAC CAF H6 CONECT CAC 4 CAM H7 H8 H9 CONECT CAF 4 CAM CAE H10 H11 CONECT CAE 4 CAF CAH H12 H13 CONECT CAH 4 CAE NAN H14 H15 CONECT NAN 4 CAO CAH CAI H16 CONECT CAI 4 NAN CAG H17 H18 CONECT CAG 4 CAI CAL H19 H20 CONECT CAL 4 CAJ CAG CAK H21 CONECT CAK 3 CAL CAB CAA CONECT CAB 3 CAK H22 H23 CONECT CAA 4 CAK H24 H25 H26 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAD CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 CAM CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAF CONECT H11 1 CAF CONECT H12 1 CAE CONECT H13 1 CAE CONECT H14 1 CAH CONECT H15 1 CAH CONECT H16 1 NAN CONECT H17 1 CAI CONECT H18 1 CAI CONECT H19 1 CAG CONECT H20 1 CAG CONECT H21 1 CAL CONECT H22 1 CAB CONECT H23 1 CAB CONECT H24 1 CAA CONECT H25 1 CAA CONECT H26 1 CAA END HET JF1 41 HETNAM JF1 (1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydr HETNAM 2 JF1 o-2H-quinolizinium FORMUL JF1 C14 H26 N1 1+ RESIDUE JF2 41 CONECT CAJ 4 CAO CAL H1 H2 CONECT CAO 4 CAJ CAD CAM NAN CONECT CAD 4 CAO H3 H4 H5 CONECT CAM 4 CAO CAC CAF H6 CONECT CAC 4 CAM H7 H8 H9 CONECT CAF 4 CAM CAE H10 H11 CONECT CAE 4 CAF CAH H12 H13 CONECT CAH 4 CAE NAN H14 H15 CONECT NAN 4 CAO CAH CAI H16 CONECT CAI 4 NAN CAG H17 H18 CONECT CAG 4 CAI CAL H19 H20 CONECT CAL 4 CAJ CAG CAK H21 CONECT CAK 3 CAL CAB CAA CONECT CAB 3 CAK H22 H23 CONECT CAA 4 CAK H24 H25 H26 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAD CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 CAM CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAF CONECT H11 1 CAF CONECT H12 1 CAE CONECT H13 1 CAE CONECT H14 1 CAH CONECT H15 1 CAH CONECT H16 1 NAN CONECT H17 1 CAI CONECT H18 1 CAI CONECT H19 1 CAG CONECT H20 1 CAG CONECT H21 1 CAL CONECT H22 1 CAB CONECT H23 1 CAB CONECT H24 1 CAA CONECT H25 1 CAA CONECT H26 1 CAA END HET JF2 41 HETNAM JF2 (1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydr HETNAM 2 JF2 o-2H-quinolizinium FORMUL JF2 C14 H26 N1 1+ RESIDUE JF4 41 CONECT CAA 3 CAK H1 H2 CONECT CAK 3 CAA CAB CAL CONECT CAB 4 CAK H3 H4 H5 CONECT CAL 4 CAK CAG CAJ H6 CONECT CAG 4 CAL CAI H7 H8 CONECT CAI 4 CAG CAO H9 H10 CONECT CAO 4 CAI CAD NAN CAH CONECT CAD 4 CAO H11 H12 H13 CONECT NAN 4 CAO CAJ CAM H14 CONECT CAJ 4 CAL NAN H15 H16 CONECT CAH 4 CAO CAE H17 H18 CONECT CAE 4 CAH CAF H19 H20 CONECT CAF 4 CAE CAM H21 H22 CONECT CAM 4 NAN CAF CAC H23 CONECT CAC 4 CAM H24 H25 H26 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAB CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAL CONECT H7 1 CAG CONECT H8 1 CAG CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAD CONECT H12 1 CAD CONECT H13 1 CAD CONECT H15 1 CAJ CONECT H16 1 CAJ CONECT H17 1 CAH CONECT H18 1 CAH CONECT H19 1 CAE CONECT H20 1 CAE CONECT H21 1 CAF CONECT H22 1 CAF CONECT H23 1 CAM CONECT H24 1 CAC CONECT H25 1 CAC CONECT H26 1 CAC CONECT H14 1 NAN END HET JF4 41 HETNAM JF4 (3R,5S,6R,9aR)-6,9a-dimethyl-3-(prop-1-en-2-yl)octahydr HETNAM 2 JF4 o-2H-quinolizinium FORMUL JF4 C14 H26 N1 1+ RESIDUE JFD 14 CONECT BR 1 C5 CONECT C5 3 BR C4 C6 CONECT C4 3 C5 O8 N3 CONECT O8 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O9 N1 CONECT O9 1 C2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 N7 CONECT N7 3 C6 HN7 HN7A CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT HN7 1 N7 CONECT HN7A 1 N7 END HET JFD 14 HETSYN JFD 6-amino-5-bromopyrimidine-2,4(1H,3H)-dione HETNAM JFD 6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione FORMUL JFD C4 H4 Br1 N3 O2 RESIDUE JFK 66 CONECT C 3 O CA NBI CONECT N 3 CA CBG SBK CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAM HB HBA CONECT CAA 4 OAU HAA HAAA HAAB CONECT CAB 4 OAV HAB HABA HABB CONECT OAD 1 CBD CONECT OAE 1 SBK CONECT OAF 1 SBK CONECT CAG 3 CAH CAZ HAG CONECT CAH 3 CAG CBB HAH CONECT CAI 3 CAJ CBA HAI CONECT CAJ 3 CAI CBE HAJ CONECT CAK 3 CAZ CBC HAK CONECT CAL 3 CBA CBF HAL CONECT CAM 4 CB CAO HAM HAMA CONECT CAN 4 CAR OAW HAN HANA CONECT CAO 4 CAM CBG HAO HAOA CONECT CAQ 4 CAS CBG HAQ HAQA CONECT CAR 4 CAN NBI HAR HARA CONECT CAS 4 CAQ NBI HAS HASA CONECT NAT 3 CBD CBE HNAT CONECT OAU 2 CAA CBB CONECT OAV 2 CAB CBC CONECT OAW 2 CAN CAZ CONECT SAX 2 CBD CBF CONECT CAZ 3 CAG CAK OAW CONECT CBA 3 CAI CAL SBK CONECT CBB 3 CAH OAU CBC CONECT CBC 3 CAK OAV CBB CONECT CBD 3 OAD NAT SAX CONECT CBE 3 CAJ NAT CBF CONECT CBF 3 CAL SAX CBE CONECT CBG 4 N CAO CAQ HBG CONECT NBI 3 C CAR CAS CONECT SBK 4 N OAE OAF CBA CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAT 1 NAT CONECT HBG 1 CBG END HET JFK 66 HETNAM JFK (1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2, HETNAM 2 JFK 3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabic HETNAM 3 JFK yclo[4.3.1]decan-2-one FORMUL JFK C25 H29 N3 O7 S2 RESIDUE JFQ 33 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 HN1 HN1A CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C3 C4 HN2 CONECT C3 4 C2 N2 H3 H3A CONECT N3 3 C7 HN3 HN3A CONECT C4 4 N2 C5 C9 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 N3 C6 C8 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C4 C8 H9 H9A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 END HET JFQ 33 HETNAM JFQ trans-N-(3-aminopropyl)cyclohexane-1,4-diamine FORMUL JFQ C9 H21 N3 RESIDUE JG1 46 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C2 N8 O11 CONECT N8 2 C7 N9 CONECT N9 2 N8 C10 CONECT C10 3 N9 O11 C12 CONECT O11 2 C7 C10 CONECT C12 3 C10 C13 O14 CONECT C13 4 C12 C15 H13 H13A CONECT O14 1 C12 CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET JG1 46 HETNAM JG1 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]hepta HETNAM 2 JG1 n-1-one FORMUL JG1 C20 H21 N3 O2 RESIDUE JG2 49 CONECT N1 2 C2 C6 CONECT O1 2 C12 HO1 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C2 N8 O11 CONECT N8 2 C7 N9 CONECT N9 2 N8 C10 CONECT C10 3 N9 O11 C12 CONECT O11 2 C7 C10 CONECT C12 4 O1 C10 C13 O14 CONECT C13 4 C12 C15 H13 H13A CONECT O14 2 C12 HO14 CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET JG2 49 HETSYN JG2 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]hepta HETSYN 2 JG2 n-1-one, bound form HETNAM JG2 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]hepta HETNAM 2 JG2 ne-1,1-diol FORMUL JG2 C20 H23 N3 O3 RESIDUE JG3 42 CONECT C1 4 O1 C4 C8 H1 CONECT N 3 C8 H2 H21 CONECT O1 2 C1 H3 CONECT C 3 O CA OXT CONECT N2 3 C3 C4 CA CONECT O 1 C CONECT C3 4 N2 C15 H4 H5 CONECT C4 4 C1 N2 H6 H7 CONECT C5 3 C12 C13 H8 CONECT C6 3 C12 C14 H9 CONECT C7 3 C13 C14 H10 CONECT C8 4 C1 N C10 H11 CONECT CA 4 C N2 C11 H12 CONECT C10 4 C8 C14 H13 H14 CONECT C11 4 CA C15 H15 H16 CONECT C12 3 C5 C6 H17 CONECT C13 3 C5 C7 H18 CONECT C14 3 C6 C7 C10 CONECT C15 4 C3 C11 H19 H20 CONECT H1 1 C1 CONECT H2 1 N CONECT H3 1 O1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 CA CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET JG3 42 HETNAM JG3 1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline FORMUL JG3 C15 H22 N2 O3 RESIDUE JG7 73 CONECT CL 1 C15 CONECT C15 3 CL C18 C6 CONECT C18 3 C15 C19 H18 CONECT C19 3 C18 N16 C30 CONECT N16 3 C19 C31 C32 CONECT C31 4 N16 C36 H311 H312 CONECT C36 4 C31 N25 H361 H362 CONECT C32 4 N16 C37 H321 H322 CONECT C37 4 C32 N25 H371 H372 CONECT N25 3 C36 C37 C39 CONECT C39 4 N25 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT C30 3 C19 C22 H30 CONECT C22 3 C30 C6 H22 CONECT C6 3 C15 C22 S2 CONECT S2 4 C6 O23 O24 C5 CONECT O23 1 S2 CONECT O24 1 S2 CONECT C5 4 S2 C9 C10 H5 CONECT C9 4 C5 N3 H91C H92C CONECT C10 4 C5 C7 H101 H102 CONECT C7 4 C10 C13 N3 H7 CONECT C13 3 C7 O29 N17 CONECT O29 1 C13 CONECT N17 3 C13 C14 H17 CONECT C14 4 N17 C27 C26 C20 CONECT C27 4 C14 C26 H271 H272 CONECT C26 4 C14 C27 H261 H262 CONECT C20 3 C14 N21 H20 CONECT N21 2 C20 H21 CONECT N3 3 C9 C7 C4 CONECT C4 3 N3 O28 C1 CONECT O28 1 C4 CONECT C1 4 C4 C8 C12 C11 CONECT C8 4 C1 F35 F34 F33 CONECT F35 1 C8 CONECT F34 1 C8 CONECT F33 1 C8 CONECT C12 4 C1 C11 H121 H122 CONECT C11 4 C1 C12 H111 H112 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H30 1 C30 CONECT H18 1 C18 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H5 1 C5 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 C7 CONECT H17 1 N17 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H21 1 N21 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 END HET JG7 73 HETNAM JG7 (2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl] HETNAM 2 JG7 sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoro HETNAM 3 JG7 methyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide FORMUL JG7 C26 H33 Cl1 F3 N5 O4 S1 RESIDUE JGZ 60 CONECT C1 3 C2 N6 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N9 CONECT N6 2 C1 C5 CONECT O7 2 C1 C8 CONECT C8 3 O7 C22 C26 CONECT N9 3 C5 C10 HN9 CONECT C10 4 N9 C11 C15 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 C14 C16 CONECT C14 4 N13 C15 H14 H14A CONECT C15 4 C10 C14 H15 H15A CONECT C16 3 N13 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 S31 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C8 C23 C28 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C8 C25 C27 CONECT C27 4 C26 H27 H27A H27B CONECT C28 4 C22 H28 H28A H28B CONECT C29 2 C24 N30 CONECT N30 1 C29 CONECT S31 4 C19 N32 O33 O34 CONECT N32 3 S31 HN32 HN3A CONECT O33 1 S31 CONECT O34 1 S31 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN32 1 N32 CONECT HN3A 1 N32 END HET JGZ 60 HETNAM JGZ 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]am HETNAM 2 JGZ ino}piperidin-1-yl)benzenesulfonamide FORMUL JGZ C24 H26 N6 O3 S1 RESIDUE JH0 159 CONECT O4 1 C CONECT C 3 O4 C12 N CONECT C12 4 C C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT N 3 C ON1 C1 CONECT ON1 2 N HN1 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41A H42A CONECT C5 4 C4 N2 C6 H5 CONECT N2 3 C5 C11 HN2 CONECT C11 3 N2 O3 C39 CONECT O3 1 C11 CONECT C39 4 C11 N4 C37 H39 CONECT N4 2 C39 C38 CONECT C38 3 N4 O6 C45 CONECT O6 2 C38 C37 CONECT C37 4 C39 O6 H371 H372 CONECT C45 3 C38 C44 C40 CONECT C44 3 C45 C43 H44 CONECT C43 3 C44 C42 H43 CONECT C42 3 C43 C41 H42 CONECT C41 3 C42 C40 H41 CONECT C40 3 C45 C41 O7 CONECT O7 2 C40 HO7 CONECT C6 3 C5 O O1 CONECT O 1 C6 CONECT O1 2 C6 C7 CONECT C7 4 O1 C9 C8 H7 CONECT C9 4 C7 H91 H92 H93 CONECT C8 4 C7 C10 H81 H82 CONECT C10 3 C8 O2 N1 CONECT O2 1 C10 CONECT N1 3 C10 C35 H1 CONECT C35 4 N1 C36 C34 H35 CONECT C36 3 C35 O5 N3 CONECT O5 1 C36 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 N3 H311 H312 CONECT N3 3 C36 C31 ON2 CONECT ON2 2 N3 SI70 CONECT SI70 4 ON2 C27 C46 C47 CONECT C27 4 SI70 C28 C29 C30 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT C30 4 C27 H301 H302 H303 CONECT C46 3 SI70 C51 C52 CONECT C47 3 SI70 C53 C57 CONECT C48 3 C49 C52 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C46 C50 H51 CONECT C52 3 C46 C48 H52 CONECT C53 3 C47 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C47 C56 H57 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN1 1 ON1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41A 1 C4 CONECT H42A 1 C4 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H39 1 C39 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H44 1 C44 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H41 1 C41 CONECT HO7 1 O7 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1 1 N1 CONECT H35 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 END HET JH0 159 HETNAM JH0 6-(HYDROXY-HEXADECANOYL-AMINO)-2-{[(4S)-2-(2-HYDROXY-PH HETNAM 2 JH0 ENYL)-4,5-DIHYDRO-OXAZOLE-4-CARBONYL]-AMINO}-HEXANOIC A HETNAM 3 JH0 CID 2-[(3S)-1-(TERT-BUTYL-DIPHENYL-SILANYLOXY)-2-OXO-AZ HETNAM 4 JH0 EPAN-3-YLCARBAMOYL]-(1S)-1-METHYL-ETHYL ESTER FORMUL JH0 C58 H85 N5 O10 Si1 RESIDUE JH2 48 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 C17 CONECT C2 3 C1 C3 H2 CONECT O2 1 C1 CONECT C3 3 C2 C4 C14 CONECT O3 2 C10 C11 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C15 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 O3 C9 C11 H10 CONECT C11 4 O3 C10 C12 C16 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C3 H14 H14A H14B CONECT C15 4 C7 H15 H15A H15B CONECT C16 4 C11 H16 H16A H16B CONECT C17 4 O1 H17 H17A H17B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET JH2 48 HETSYN JH2 JH II, Juvenile hormone II HETNAM JH2 methyl (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]- HETNAM 2 JH2 3,7-dimethylnona-2,6-dienoate FORMUL JH2 C17 H28 O3 RESIDUE JH3 45 CONECT C1 3 O2 O1 C2 CONECT O2 1 C1 CONECT O1 2 C1 CM CONECT CM 4 O1 HM HMA HMB CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3' H3'A H3'B CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C7' C8 CONECT C7' 4 C7 H7' H7'A H7'B CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 CA H9 H9A CONECT CA 4 C9 O3 CB HA CONECT O3 2 CA CB CONECT CB 4 CA O3 CB' CC CONECT CB' 4 CB HB' HB'A HB'B CONECT CC 4 CB HC HCA HCB CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM CONECT H2 1 C2 CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H3'B 1 C3' CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HA 1 CA CONECT HB' 1 CB' CONECT HB'A 1 CB' CONECT HB'B 1 CB' CONECT HC 1 CC CONECT HCA 1 CC CONECT HCB 1 CC END HET JH3 45 HETSYN JH3 JH III, juvenile hormone III HETNAM JH3 methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dim HETNAM 2 JH3 ethylnona-2,6-dienoate FORMUL JH3 C16 H26 O3 RESIDUE JH5 37 CONECT C2 4 CAP N4 H21C H22C CONECT C4 3 C5 CAA HA CONECT C5 3 C4 CAD C3 CONECT CAA 3 C4 CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 C5 CAC HAD CONECT CAK 3 CAL CAP HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 C2 CAK CAO CONECT CAQ 3 NAQ NAT HAQ CONECT NAQ 3 CAQ CAR N4 CONECT CAR 3 NAQ NAS HAR CONECT NAS 3 CAR NAT C3 CONECT NAT 2 CAQ NAS CONECT C3 4 C5 NAS H31C H32C CONECT N4 3 C2 NAQ H4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H4 1 N4 CONECT HA 1 C4 CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR END HET JH5 37 HETNAM JH5 1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium FORMUL JH5 C16 H17 N4 1+ RESIDUE JHG 70 CONECT C1 4 C2 N3 C15 H1 CONECT C2 4 C1 C17 N18 H2 CONECT N3 3 C1 C4 HN3 CONECT C4 4 N3 C5 H4 H4A CONECT C5 3 C4 C6 C14 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 4 C8 F10 F11 F12 CONECT F10 1 C9 CONECT F11 1 C9 CONECT F12 1 C9 CONECT C13 3 C8 C14 H13 CONECT C14 3 C5 C13 H14 CONECT C15 4 C1 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 4 C2 N16 H17 H17A CONECT N18 3 C2 C19 S28 CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT S28 4 N18 O29 O30 C31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C31 3 S28 C32 C39 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C38 CONECT C35 3 C34 N36 O37 CONECT N36 3 C35 HN36 HN3A CONECT O37 1 C35 CONECT C38 3 C34 C39 H38 CONECT C39 3 C31 C38 H39 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H32 1 C32 CONECT H33 1 C33 CONECT HN36 1 N36 CONECT HN3A 1 N36 CONECT H38 1 C38 CONECT H39 1 C39 END HET JHG 70 HETNAM JHG 4-{(3-phenylpropyl)[(3S,4S)-4-{[4-(trifluoromethyl)benz HETNAM 2 JHG yl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide FORMUL JHG C28 H31 F3 N4 O3 S1 RESIDUE JHM 27 CONECT S 4 O6 O7 O8 O9 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 S C6 CONECT O7 1 S CONECT O8 2 S HO8 CONECT O9 1 S CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO8 1 O8 END HET JHM 27 HETNAM JHM 2-deoxy-6-O-sulfo-alpha-D-arabino-hexopyranose FORMUL JHM C6 H12 O8 S1 RESIDUE JHZ 62 CONECT P 4 O1P O2P O5X OPP CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 P2 CONECT C2 4 C1 C3 H2 H2A CONECT P2 4 O1 O3P O4P OPP CONECT C3 4 C2 N3 C4 C3M CONECT N3 3 C3 HN3 HN3A CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT C1X 4 N11 C2X O4X H1X CONECT N11 3 C1X C21 C61 CONECT O1P 2 P HO1P CONECT C2X 4 C1X C3X H2X H2XA CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT O2P 1 P CONECT C3X 4 C2X O3X C4X H3X CONECT O3X 2 C3X HO3X CONECT N31 3 C21 C41 HN31 CONECT C3M 4 C3 H3M H3MA H3MB CONECT O3P 2 P2 HO3P CONECT C4X 4 C3X O4X C5X H4X CONECT O4X 2 C1X C4X CONECT C41 3 N31 O41 C51 CONECT O41 1 C41 CONECT O4P 1 P2 CONECT C5X 4 C4X O5X H5X H5XA CONECT O5X 2 P C5X CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 H5A H5AA H5AB CONECT C61 3 N11 C51 H61 CONECT OPP 2 P P2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H1X 1 C1X CONECT HO1P 1 O1P CONECT H2X 1 C2X CONECT H2XA 1 C2X CONECT H3X 1 C3X CONECT HO3X 1 O3X CONECT HN31 1 N31 CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT HO3P 1 O3P CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H5XA 1 C5X CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT H61 1 C61 END HET JHZ 62 HETNAM JHZ (2R,4S,6R)-4-amino-4,6-dimethyl-5-oxotetrahydro-2H-pyra HETNAM 2 JHZ n-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4- HETNAM 3 JHZ dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl d HETNAM 4 JHZ ihydrogen diphosphate (non-preferred name) FORMUL JHZ C17 H27 N3 O13 P2 RESIDUE JI1 40 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 C3 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT N1' 3 C2' C5' HN1' CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N8 H3' CONECT C4' 4 C3' C5' C7 H4' CONECT C5' 4 N1' C4' H5'1 H5'2 CONECT C7 4 C6 C4' H71 H72 CONECT N8 3 C3' C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C11 HO12 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1' 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 END HET JI1 40 HETSYN JI1 (+-)-3-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidi HETSYN 2 JI1 n-3'-ylamino}propan-1-ol HETNAM JI1 3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3 HETNAM 2 JI1 -yl}amino)propan-1-ol FORMUL JI1 C13 H22 N4 O1 RESIDUE JI2 38 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C7 CONECT N1 2 C6 C2 CONECT N1' 3 C2' C5' HN1' CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N8 H3' CONECT C4' 4 C3' C5' C7 H4' CONECT C5' 4 N1' C4' H5'1 H5'2 CONECT C7 4 C2 C4' H71 H72 CONECT N8 3 C3' C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 H111 H112 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN1' 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 END HET JI2 38 HETSYN JI2 (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolid HETSYN 2 JI2 in-3'-yl}ethane-1,2-diamine HETNAM JI2 N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3- HETNAM 2 JI2 yl}ethane-1,2-diamine FORMUL JI2 C12 H21 N5 RESIDUE JI3 54 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 CL C24 CONECT CL 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 C12 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C8 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C7 CONECT N1 2 C6 C2 CONECT N1' 3 C2' C5' HN1' CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N8 H3' CONECT C4' 4 C3' C5' C7 H4' CONECT C5' 4 N1' C4' H5'1 H5'2 CONECT C7 4 C2 C4' H71 H72 CONECT C8 4 C4 H81 H82 H83 CONECT N8 3 C3' C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 HN11 CONECT C12 4 C26 N11 H121 H122 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HN1' 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 END HET JI3 54 HETNAM JI3 N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRR HETNAM 2 JI3 OLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE FORMUL JI3 C20 H28 Cl1 N5 RESIDUE JI4 57 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C3' HN1 CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N11 2 C21 C61 CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 N11 C31 C71 CONECT C3' 4 N1 C2' C4' H3' CONECT C31 3 C21 C41 H31 CONECT C4' 4 C3' C5' C71 H4' CONECT C41 3 C31 C51 C81 CONECT C5' 4 N1' C4' H5' H5'A CONECT C51 3 C41 C61 H51 CONECT C61 3 N11 C51 N61 CONECT N61 3 C61 HN61 HN6A CONECT C71 4 C21 C4' H71 H71A CONECT C81 4 C41 H81 H81A H81B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H31 1 C31 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H51 1 C51 CONECT HN61 1 N61 CONECT HN6A 1 N61 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H81B 1 C81 END HET JI4 57 HETSYN JI4 N1-[(3' S,4' S)-4'-((6"-amino-4"-methylpyridin-2"-yl)me HETSYN 2 JI4 thyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1, HETSYN 3 JI4 2-diamine tetrahydrochloride HETNAM JI4 N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrr HETNAM 2 JI4 olidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-dia HETNAM 3 JI4 mine FORMUL JI4 C21 H30 F1 N5 RESIDUE JI5 57 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C3' HN1 CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT N11 2 C21 C61 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 N11 C31 C71 CONECT C3' 4 N1 C2' C4' H3' CONECT C31 3 C21 C41 H31 CONECT C4' 4 C3' C5' C71 H4' CONECT C41 3 C31 C51 C81 CONECT C5' 4 N1' C4' H5' H5'A CONECT C51 3 C41 C61 H51 CONECT C61 3 N11 C51 N61 CONECT N61 3 C61 HN61 HN6A CONECT C71 4 C21 C4' H71 H71A CONECT C81 4 C41 H81 H81A H81B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H31 1 C31 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H51 1 C51 CONECT HN61 1 N61 CONECT HN6A 1 N61 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H81B 1 C81 END HET JI5 57 HETSYN JI5 N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)meth HETSYN 2 JI5 yl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2- HETSYN 3 JI5 diamine tetrahydrochloride HETNAM JI5 N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrr HETNAM 2 JI5 olidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-dia HETNAM 3 JI5 mine FORMUL JI5 C21 H30 F1 N5 RESIDUE JI7 54 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 C8 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C7 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT C7 4 C2 C4' H71 H72 CONECT C4' 4 C7 C3' C5' H4' CONECT C3' 4 C4' C2' N8 H3' CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' C5' HN1' CONECT C5' 4 C4' N1' H5'1 H5'2 CONECT N8 3 C3' C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C26 H121 H122 CONECT C26 3 C12 C25 C21 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 CL CONECT C21 3 C26 C22 H21 CONECT CL 1 C22 CONECT C8 4 C4 H81 H82 H83 CONECT N6 3 C6 HN61 HN62 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN1' 1 N1' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET JI7 54 HETSYN JI7 (+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)met HETSYN 2 JI7 hyl]pyrrolidin-3'-yl}-N2-(3'-chlorobenzyl)ethane-1,2-di HETSYN 3 JI7 amine HETNAM JI7 N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrr HETNAM 2 JI7 olidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine FORMUL JI7 C20 H28 Cl1 N5 RESIDUE JIL 64 CONECT O01 2 C02 H011 CONECT C02 4 O01 C03 C06 H021 CONECT C03 4 C02 C04 O36 H031 CONECT C04 4 C03 O05 N26 H041 CONECT O05 2 C04 C06 CONECT C06 4 C02 O05 C07 H061 CONECT C07 4 C06 S08 H071 H072 CONECT S08 2 C07 C09 CONECT C09 4 S08 C10 H091 H092 CONECT C10 4 C09 N11 H101 H102 CONECT N11 3 C10 C12 H111 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 N14 C25 H131 CONECT N14 3 C13 C15 H141 CONECT C15 4 N14 C16 H151 H152 CONECT C16 3 C15 C17 C24 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 N19 C22 CONECT N19 3 C18 O20 O21 CONECT O20 1 N19 CONECT O21 1 N19 CONECT C22 3 C18 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C16 C23 C25 CONECT C25 4 C13 C24 H251 H252 CONECT N26 3 C04 C27 C30 CONECT C27 3 N26 C28 N35 CONECT C28 3 C27 N29 C31 CONECT N29 2 C28 C30 CONECT C30 3 N26 N29 H301 CONECT C31 3 C28 N32 N33 CONECT N32 3 C31 H321 H322 CONECT N33 2 C31 C34 CONECT C34 3 N33 N35 H341 CONECT N35 2 C27 C34 CONECT O36 2 C03 H361 CONECT H011 1 O01 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H141 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H301 1 C30 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H341 1 C34 CONECT H361 1 O36 END HET JIL 64 HETNAM JIL 9-{5-S-[2-({[(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin HETNAM 2 JIL -3-yl]methyl}amino)ethyl]-5-thio-alpha-L-lyxofuranosyl} HETNAM 3 JIL -9H-purin-6-amine FORMUL JIL C22 H28 N8 O5 S1 RESIDUE JIM 19 CONECT OAA 2 CAB HOAA CONECT CAB 4 OAA CAC HAB HABA CONECT CAC 4 CAB CAD OAH HAC CONECT CAD 4 CAC OAE HAD HADA CONECT OAE 2 CAD CAF CONECT CAF 3 OAE OAG CAI CONECT OAG 1 CAF CONECT OAH 2 CAC HOAH CONECT CAI 4 CAF HAI HAIA HAIB CONECT HOAA 1 OAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI END HET JIM 19 HETSYN JIM (1R)-1-glycerol acetate HETNAM JIM (2R)-2,3-dihydroxypropyl acetate FORMUL JIM C5 H10 O4 RESIDUE JIN 44 CONECT C10 3 C09 C01 H10 CONECT C12 3 N11 O14 C09 CONECT C13 4 N11 H131 H132 H133 CONECT C15 3 C16 C20 H15 CONECT C16 3 C15 C17 H16 CONECT C19 3 C20 C09 C18 CONECT C20 3 C15 C19 CL5 CONECT C27 3 C28 C26 N08 CONECT C30 3 C31 F35 C29 CONECT C31 3 C30 C26 H31 CONECT C34 4 C29 H341 H342 H343 CONECT F35 1 C30 CONECT C29 3 C30 C34 C28 CONECT C28 3 C27 C29 H28 CONECT C26 3 C27 C31 H26 CONECT N08 3 C27 C04 HN08 CONECT C04 3 N08 N03 N05 CONECT N03 2 C04 C02 CONECT C02 3 N03 C01 H02 CONECT N05 2 C04 C06 CONECT C06 3 N05 N11 C01 CONECT N11 3 C12 C13 C06 CONECT O14 1 C12 CONECT C09 3 C10 C12 C19 CONECT C01 3 C10 C02 C06 CONECT C18 3 C19 C17 CL4 CONECT C17 3 C16 C18 H17 CONECT CL4 1 C18 CONECT CL5 1 C20 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H31 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H28 1 C28 CONECT H26 1 C26 CONECT HN08 1 N08 CONECT H02 1 C02 CONECT H17 1 C17 END HET JIN 44 HETSYN JIN PD180970 HETNAM JIN 6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-3-METHYLPHENYL)AMIN HETNAM 2 JIN O]-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE FORMUL JIN C21 H15 Cl2 F1 N4 O1 RESIDUE JJ1 88 CONECT O4 1 C6 CONECT C6 3 O4 N1 C7 CONECT N1 3 C6 C1 H1 CONECT C1 4 N1 C2 C HA CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 N H51C H52C CONECT N 3 C5 HN1 HN2 CONECT C 3 C1 N3 O CONECT N3 3 C C19 H3 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C26 C22 H21 CONECT C26 4 C21 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C21 C23 H221 H222 CONECT O 1 C CONECT C7 4 C6 C8 N2 H7 CONECT C8 4 C7 O1 H81C H82C CONECT O1 2 C8 HB CONECT N2 3 C7 C9 H2 CONECT C9 3 N2 O3 C10 CONECT O3 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O2 H181 H182 CONECT O2 2 C18 HC CONECT H1 1 N1 CONECT H7 1 C7 CONECT HA 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT HN1 1 N CONECT HN2 1 N CONECT H3 1 N3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H2 1 N2 CONECT HB 1 O1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HC 1 O2 END HET JJ1 88 HETNAM JJ1 N-[(1S)-1-{[(1S)-5-AMINO-1-[(2-CYCLOHEXYLETHYL)CARBAMOY HETNAM 2 JJ1 L]PENTYL]CARBAMOYL}-2-HYDROXYETHYL]-10-HYDROXYDECANAMID HETNAM 3 JJ1 E FORMUL JJ1 C27 H52 N4 O5 RESIDUE JJ3 46 CONECT C1 3 C2 C16 O27 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C24 CONECT C4 3 C3 O5 C15 CONECT O5 2 C4 C6 CONECT C6 4 O5 C8 C17 H6 CONECT C8 4 C6 C10 C13 H8 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C8 C12 C15 H13 CONECT C15 3 C4 C13 C16 CONECT C16 3 C1 C15 H16 CONECT C17 3 C6 C18 C23 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 O21 C22 CONECT O21 2 C20 H21 CONECT C22 3 C20 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C24 4 C3 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 H261 H262 H263 CONECT O27 2 C1 H27 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H27 1 O27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H21 1 O21 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET JJ3 46 HETNAM JJ3 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2, HETNAM 2 JJ3 3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL FORMUL JJ3 C20 H22 O4 RESIDUE JJA 64 CONECT O1 1 S3 CONECT O2 1 S3 CONECT S3 4 O1 O2 C4 N4 CONECT C4 3 S3 C51 C55 CONECT C51 3 C4 C52 H1 CONECT C52 3 C51 C53 H2 CONECT C53 3 C52 C54 H3 CONECT C54 3 C53 C55 H4 CONECT C55 3 C4 C54 H5 CONECT N4 3 S3 C5 H6 CONECT C5 3 N4 O91 C6 CONECT O91 1 C5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C15 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 H8 CONECT C11 3 C6 C10 H9 CONECT O3 2 C9 C12 CONECT C12 4 O3 C13 H10 H11 CONECT C13 4 C12 C14 H12 H13 CONECT C14 4 C13 H14 H15 H16 CONECT C15 4 C8 N99 H17 H18 CONECT N99 3 C15 C16 H19 CONECT C16 3 N99 O99 C17 CONECT O99 1 C16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H22 CONECT C22 3 C17 C21 H23 CONECT C23 3 C20 N24 N28 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H24 CONECT C26 3 C25 C27 H25 CONECT C27 3 C26 N28 H26 CONECT N28 2 C23 C27 CONECT H1 1 C51 CONECT H2 1 C52 CONECT H3 1 C53 CONECT H4 1 C54 CONECT H5 1 C55 CONECT H6 1 N4 CONECT H7 1 C7 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 N99 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C27 END HET JJA 64 HETNAM JJA N-(phenylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)ben HETNAM 2 JJA zoyl]amino}methyl)benzamide FORMUL JJA C28 H26 N4 O5 S1 RESIDUE JJJ 25 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C3 O7 SG CONECT O7 1 C7 CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB HBA CONECT SG 2 C7 CB CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HXT 1 OXT END HET JJJ 25 HETNAM JJJ S-(pyridin-3-ylcarbonyl)-L-cysteine FORMUL JJJ C9 H10 N2 O3 S1 RESIDUE JJK 27 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 C3 O7 SG H7 CONECT O7 2 C7 HO7 CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB HBA CONECT SG 2 C7 CB CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HXT 1 OXT END HET JJK 27 HETNAM JJK S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine FORMUL JJK C9 H12 N2 O3 S1 RESIDUE JJL 31 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O15 CONECT C6 3 N1 C5 H6 CONECT C7 4 C3 O7 SG H7 CONECT O7 2 C7 HO7 CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB HBA CONECT SG 2 C7 CB CONECT O15 2 C5 C16 CONECT C16 4 O15 H16 H16A H16B CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HXT 1 OXT END HET JJL 31 HETNAM JJL S-[(S)-hydroxy(5-methoxypyridin-3-yl)methyl]-L-cysteine FORMUL JJL C10 H14 N2 O4 S1 RESIDUE JJZ 51 CONECT CAA 3 CAB CAG HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAI HAC CONECT OAD 1 CAK CONECT OAE 1 CAN CONECT CLAF 1 CAG CONECT CAG 3 CAA CLAF CAH CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAC CAH NAJ CONECT NAJ 3 CAI CAK HNAJ CONECT CAK 3 OAD NAJ CAL CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 3 OAE CAM NAO CONECT NAO 3 CAN NAP HNAO CONECT NAP 2 NAO CAQ CONECT CAQ 3 NAP CAU HAQ CONECT CAR 3 CAS CAY HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAU CBA CONECT CAU 3 CAQ CAT CAV CONECT CAV 3 CAU CAW CBC CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CBE HAX CONECT CAY 3 CAR CAZ HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAT CAZ CBB CONECT CBB 3 CBA CBC HBB CONECT CBC 3 CAV CBB CBD CONECT CBD 3 CBC CBE HBD CONECT CBE 3 CAX CBD HBE CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAH 1 CAH CONECT HNAJ 1 NAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAO 1 NAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBB 1 CBB CONECT HBD 1 CBD CONECT HBE 1 CBE END HET JJZ 51 HETNAM JJZ 4-[2-(anthracen-9-ylmethylidene)hydrazino]-N-(3-chlorop HETNAM 2 JJZ henyl)-4-oxobutanamide FORMUL JJZ C25 H20 Cl1 N3 O2 RESIDUE JK1 61 CONECT O1 1 C17 CONECT N2 3 C17 C19 HN2 CONECT C3 4 O5 H3 H3A H3B CONECT O4 2 C25 C2 CONECT C5 3 C8 C4 H5 CONECT C6 3 C4 C9 H6 CONECT C7 3 C10 C11 H7 CONECT C8 3 C5 C19 H8 CONECT C10 3 C7 C22 H10 CONECT C11 3 C7 C23 H11 CONECT C15 3 C20 C25 H15 CONECT C16 3 N5 C21 H16 CONECT C17 3 O1 N2 N3 CONECT C18 3 C22 O2 N4 CONECT C19 3 N2 C8 C9 CONECT C20 3 C15 N4 C14 CONECT C22 3 C10 C18 C13 CONECT C23 3 C11 N5 C13 CONECT C24 3 C26 O3 C14 CONECT C25 3 O4 C15 C26 CONECT C26 3 C24 C25 O5 CONECT C1 4 O3 H1 H1A H1B CONECT N1 2 N5 C12 CONECT C2 4 O4 H2 H2A H2B CONECT O2 1 C18 CONECT N3 3 C17 C21 HN3 CONECT O3 2 C24 C1 CONECT C4 3 C5 C6 H4 CONECT N4 3 C18 C20 HN4 CONECT N5 3 C16 C23 N1 CONECT O5 2 C3 C26 CONECT C9 3 C6 C19 H9 CONECT C12 3 N1 C21 H12 CONECT C13 3 C22 C23 H13 CONECT C14 3 C20 C24 H14 CONECT C21 3 C16 N3 C12 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET JK1 61 HETSYN JK1 3-(4-(3-phenylureido)-1H-pyrazol-1-yl)-N-(3,4,5-trimeth HETSYN 2 JK1 oxyphenyl)benzamide HETNAM JK1 3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5 HETNAM 2 JK1 -trimethoxyphenyl)benzamide FORMUL JK1 C26 H25 N5 O5 RESIDUE JK2 63 CONECT C12 3 C36 C11 H12 CONECT C13 3 C35 N19 H13 CONECT C14 3 C27 C32 H14 CONECT C16 3 C30 C29 H16 CONECT C18 3 C29 O22 N20 CONECT C26 3 N21 C11 C17 CONECT C27 3 C14 N20 C15 CONECT C31 3 C28 C10 N21 CONECT C35 3 C13 C36 C17 CONECT C36 3 C12 C35 N37 CONECT F38 1 C28 CONECT C28 3 C31 F38 C07 CONECT C07 3 C28 C04 H07 CONECT C04 3 C07 C05 H04 CONECT C10 3 C31 C05 H10 CONECT C05 3 C04 C10 H05 CONECT N21 3 C26 C31 HN21 CONECT C11 3 C12 C26 H11 CONECT C17 3 C26 C35 H17 CONECT N37 3 C36 N19 C30 CONECT N19 2 C13 N37 CONECT C30 3 C16 N37 C09 CONECT C09 3 C30 C06 H09 CONECT C06 3 C09 C08 H06 CONECT C29 3 C16 C18 C08 CONECT C08 3 C06 C29 H08 CONECT O22 1 C18 CONECT N20 3 C18 C27 HN20 CONECT C15 3 C27 C33 H15 CONECT C33 3 C15 O24 C34 CONECT O24 2 C33 C02 CONECT C02 4 O24 H02 H02A H02B CONECT C34 3 C33 O25 C32 CONECT O25 2 C34 C03 CONECT C03 4 O25 H03 H03A H03B CONECT C32 3 C14 C34 O23 CONECT O23 2 C32 C01 CONECT C01 4 O23 H01 H01A H01B CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H07 1 C07 CONECT H04 1 C04 CONECT H10 1 C10 CONECT H05 1 C05 CONECT HN21 1 N21 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H09 1 C09 CONECT H06 1 C06 CONECT H08 1 C08 CONECT HN20 1 N20 CONECT H15 1 C15 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H02B 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H03B 1 C03 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 END HET JK2 63 HETNAM JK2 3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5- HETNAM 2 JK2 trimethoxyphenyl)benzamide FORMUL JK2 C29 H25 F1 N4 O4 RESIDUE JK3 42 CONECT CL15 1 C14 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 O05 BR04 CONECT O05 2 C03 C06 CONECT C06 3 C01 O05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 HN09 CONECT C10 3 N09 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 CL15 C13 C16 CONECT C16 3 C10 C14 N17 CONECT N17 3 C16 C18 C20 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C18 N22 H19 H19A CONECT C20 4 N17 C21 H20 H20A CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C19 C21 C23 CONECT C23 4 N22 C24 H23 H23A CONECT C24 2 C23 C25 CONECT C25 2 C24 H25 CONECT BR04 1 C03 CONECT H01 1 C01 CONECT H02 1 C02 CONECT HN09 1 N09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 END HET JK3 42 HETNAM JK3 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)ph HETNAM 2 JK3 enyl)furan-2-carboxamide FORMUL JK3 C18 H17 Br1 Cl1 N3 O2 RESIDUE JK4 56 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C4' H08 H08A CONECT O09 2 C10 C3' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 F15 F16 C21 CONECT F15 1 C14 CONECT F16 1 C14 CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 F22 C23 CONECT F22 1 C22 CONECT C23 3 C22 F23 C24 CONECT F23 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 O09 C2' C4' H3' CONECT C4' 4 C08 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET JK4 56 HETNAM JK4 6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroe HETNAM 2 JK4 thyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyrid HETNAM 3 JK4 in-2-amine FORMUL JK4 C21 H26 F4 N4 O1 RESIDUE JK5 56 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C4' H08 H08A CONECT O09 2 C10 C3' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 F15 F16 C21 CONECT F15 1 C14 CONECT F16 1 C14 CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 F23 C24 CONECT F23 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 CL25 C26 CONECT CL25 1 C25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 O09 C2' C4' H3' CONECT C4' 4 C08 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET JK5 56 HETNAM JK5 6-{[(3R,4R)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difl HETNAM 2 JK5 uoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methyl HETNAM 3 JK5 pyridin-2-amine FORMUL JK5 C21 H26 Cl1 F3 N4 O1 RESIDUE JKE 16 CONECT SD 2 CE1 HSD CONECT CG 3 CZ OD1 OD2 CONECT CZ 3 CG CE1 CE2 CONECT CD1 3 CE1 CG1 HD1 CONECT OD1 1 CG CONECT CD2 3 CE2 CG1 HD2 CONECT OD2 2 CG H6 CONECT CE1 3 SD CZ CD1 CONECT CE2 3 CZ CD2 HE2 CONECT CG1 3 CD1 CD2 HG1 CONECT HSD 1 SD CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HG1 1 CG1 CONECT H6 1 OD2 END HET JKE 16 HETNAM JKE 2-sulfanylbenzoic acid FORMUL JKE C7 H6 O2 S1 RESIDUE JKF 58 CONECT CAA 4 OAV HAA HAAA HAAB CONECT CAB 4 NBH HAB HABA HABB CONECT CAC 4 NBI HAC HACA HACB CONECT OAD 1 CBE CONECT FAE 1 CAX CONECT FAF 1 CAY CONECT CLAG 1 CAW CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAX HAI CONECT CAJ 3 CAH CAY HAJ CONECT CAK 3 CAM CAW HAK CONECT CAL 3 CAN CAW HAL CONECT CAM 3 CAK CAZ HAM CONECT CAN 3 CAL CAZ HAN CONECT CAO 3 CAQ CBA HAO CONECT CAP 3 NAU CBD HAP CONECT CAQ 3 CAO CBG HAQ CONECT CAR 3 NAU NBH HAR CONECT CAS 3 CBB CBE HAS CONECT CAT 3 CBA CBF HAT CONECT NAU 2 CAP CAR CONECT OAV 2 CAA CBJ CONECT CAW 3 CLAG CAK CAL CONECT CAX 3 FAE CAI CBC CONECT CAY 3 FAF CAJ CBC CONECT CAZ 3 CAM CAN CBJ CONECT CBA 3 CAO CAT CBJ CONECT CBB 3 CAS CBC CBF CONECT CBC 3 CAX CAY CBB CONECT CBD 3 CAP NBH CBJ CONECT CBE 3 OAD CAS NBI CONECT CBF 3 CAT CBB CBG CONECT CBG 3 CAQ CBF NBI CONECT NBH 3 CAB CAR CBD CONECT NBI 3 CAC CBE CBG CONECT CBJ 4 OAV CAZ CBA CBD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT END HET JKF 58 HETNAM JKF 6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5 HETNAM 2 JKF -yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1 HETNAM 3 JKF H)-one FORMUL JKF C28 H22 Cl1 F2 N3 O2 RESIDUE JKK 27 CONECT CAE 3 CAF CAG H1 CONECT CAF 3 CAE CAM H2 CONECT CAG 3 CAE CAN H3 CONECT CAH 3 CAM CAN H4 CONECT CAI 4 CAJ NAL H5 H6 CONECT CAJ 4 CAI SAO H7 H8 CONECT CAK 4 CAN NAL H9 H10 CONECT CAM 3 CAF CAH CL CONECT CAN 3 CAG CAH CAK CONECT NAL 3 CAI CAK H11 CONECT OAA 1 SAO CONECT OAB 2 SAO H12 CONECT OAC 1 SAO CONECT SAO 4 CAJ OAA OAB OAC CONECT CL 1 CAM CONECT H1 1 CAE CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 CAH CONECT H5 1 CAI CONECT H6 1 CAI CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 NAL CONECT H12 1 OAB END HET JKK 27 HETNAM JKK 2-[(3-chlorobenzyl)amino]ethanesulfonic acid FORMUL JKK C9 H12 Cl1 N1 O3 S1 RESIDUE JKM 31 CONECT P 4 O2' O20 O2P O3P CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 P C2' CONECT O20 2 P C3' CONECT O2P 2 P HO2P CONECT C3' 4 C2' O20 C4' H3' CONECT O3P 1 P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT HN3 1 N3 END HET JKM 31 HETSYN JKM Uridine 2',3'-cyclophosphate HETNAM JKM 1-[(2S,3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxi HETNAM 2 JKM dotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimi HETNAM 3 JKM dine-2,4(1H,3H)-dione FORMUL JKM C9 H11 N2 O8 P1 RESIDUE JKT 81 CONECT C14 4 C15 C12 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C22 3 C17 C21 H22 CONECT C19 3 C18 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT C12 3 C14 O13 N11 CONECT O13 1 C12 CONECT N11 3 C12 C23 C10 CONECT C23 4 N11 C24 H231 H232 CONECT C10 4 N11 C8 C25 H10 CONECT C8 3 C10 O9 N7 CONECT O9 1 C8 CONECT C25 4 C10 C24 H251 H252 CONECT C24 4 C23 C25 N26 H24 CONECT N26 3 C24 N27 C30 CONECT N27 2 N26 N28 CONECT N28 2 N27 C29 CONECT C30 3 N26 C29 H30 CONECT C29 3 N28 C30 C31 CONECT C31 4 C29 N32 H311 H312 CONECT N32 3 C31 C33 H32 CONECT O34 1 C33 CONECT C33 3 N32 O34 O35 CONECT O35 2 C33 C36 CONECT C36 4 O35 C39 C37 C38 CONECT C39 4 C36 H391 H392 H393 CONECT C37 4 C36 H371 H372 H373 CONECT C38 4 C36 H381 H382 H383 CONECT N7 3 C8 C3 C6 CONECT C3 4 N7 C1 C4 H3 CONECT C1 4 C3 N2 OXT H1C CONECT N2 3 C1 H21N H22N CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 N7 C5 H61C H62C CONECT OXT 2 C1 HOXT CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H10 1 C10 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 N32 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H3 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT HOXT 1 OXT CONECT H1C 1 C1 END HET JKT 81 HETNAM JKT tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[azanyl(oxidanyl)me HETNAM 2 JKT thyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrro HETNAM 3 JKT lidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate FORMUL JKT C28 H41 N7 O5 RESIDUE JKZ 22 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 C20 CONECT C7 3 C6 N8 C14 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O12 CONECT C10 3 C5 C9 H10 CONECT O12 1 C9 CONECT C14 4 C7 C17 H14 H14A CONECT C17 4 C14 C20 H17 H17A CONECT C20 4 C6 C17 H20 H20A CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 END HET JKZ 22 HETNAM JKZ 4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b] HETNAM 2 JKZ pyridin-2-one FORMUL JKZ C9 H8 F3 N1 O1 RESIDUE JLJ 41 CONECT C11 3 N12 N16 N19 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 O17 CONECT C14 3 C13 C15 H1 CONECT C15 3 C14 N16 H2 CONECT N16 2 C11 C15 CONECT O17 2 C13 C18 CONECT C18 4 O17 H3 H4 H5 CONECT N19 3 C11 C23 H6 CONECT C20 3 C21 C25 C28 CONECT C21 3 C20 C22 O26 CONECT C22 3 C21 C23 H7 CONECT C23 3 N19 C22 C24 CONECT C24 3 C23 C25 H8 CONECT C25 3 C20 C24 H9 CONECT O26 2 C21 C41 CONECT N27 1 C28 CONECT C28 2 C20 N27 CONECT C41 4 O26 C42 H10 H11 CONECT C42 3 C41 C43 H12 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 H13 H14 H15 CONECT C45 4 C43 H16 H17 H18 CONECT H1 1 C14 CONECT H2 1 C15 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C18 CONECT H6 1 N19 CONECT H7 1 C22 CONECT H8 1 C24 CONECT H9 1 C25 CONECT H10 1 C41 CONECT H11 1 C41 CONECT H12 1 C42 CONECT H13 1 C44 CONECT H14 1 C44 CONECT H15 1 C44 CONECT H16 1 C45 CONECT H17 1 C45 CONECT H18 1 C45 END HET JLJ 41 HETNAM JLJ 4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en HETNAM 2 JLJ -1-yl)oxy]benzonitrile FORMUL JLJ C17 H18 N4 O2 RESIDUE JLN 38 CONECT P 4 O3P O1P O5' O2P CONECT O3P 1 P CONECT O1P 2 P H1P CONECT O5' 2 P C5' CONECT O2P 2 P H2P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C5 C2 CONECT C5 3 N1 N5 C4 CONECT N5 3 C5 C7 H5 CONECT C7 3 N5 O7 H7 CONECT O7 1 C7 CONECT C6 3 O6B C4 O6A CONECT O6B 2 C6 H6B CONECT C4 3 C5 C6 N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' O3' H3' CONECT O6A 1 C6 CONECT O3' 2 C3' H3O CONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2 1 C2 CONECT H5 1 N5 CONECT H7 1 C7 CONECT H6B 1 O6B CONECT HA 1 O2' CONECT H2P 1 O2P CONECT H3O 1 O3' END HET JLN 38 HETNAM JLN 5-(FORMYLAMINO)-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)- HETNAM 2 JLN 1H-IMIDAZOLE-4-CARBOXYLIC ACID FORMUL JLN C10 H14 N3 O10 P1 RESIDUE JLS 151 CONECT CAA 3 CAB OAA N2 CONECT CAB 4 CAA CAC H1 H2 CONECT CAC 4 CAB CAD H3 H4 CONECT CAD 4 CAC CAE H5 H6 CONECT CAE 4 CAD CAF H7 H8 CONECT CAF 4 CAE CAG H9 H10 CONECT CAG 4 CAF CAH H11 H12 CONECT CAH 4 CAG CAI H13 H14 CONECT CAI 4 CAH CAJ H15 H16 CONECT CAJ 4 CAI CAK H17 H18 CONECT CAK 4 CAJ CAL H19 H20 CONECT CAL 4 CAK CAM H21 H22 CONECT CAM 4 CAL CAN H23 H24 CONECT CAN 4 CAM CAO H25 H26 CONECT CAO 3 CAN CAP H27 CONECT CAP 3 CAO CAQ H28 CONECT CAQ 4 CAP CAR H29 H30 CONECT CAR 4 CAQ CAS H31 H32 CONECT CAS 4 CAR CAT H33 H34 CONECT CAT 4 CAS CAU H35 H36 CONECT CAU 4 CAT CAV H37 H38 CONECT CAV 4 CAU CAW H39 H40 CONECT CAW 4 CAV CAX H41 H42 CONECT CAX 4 CAW H43 H44 H45 CONECT OAA 1 CAA CONECT C1 4 O1A C2 H46 H47 CONECT C1A 4 O1A C2A O5A H48 CONECT O1A 2 C1 C1A CONECT C2 4 C1 N2 C3 H49 CONECT C2A 4 C1A O2A C3A H50 CONECT N2 3 CAA C2 H51 CONECT O2A 2 C2A H52 CONECT C3 4 C2 O3 C4 H53 CONECT C3A 4 C2A O3A C4A H54 CONECT O3 2 C3 H55 CONECT O3A 2 C3A H56 CONECT C4 4 C3 O4 C5 H57 CONECT C4A 4 C3A O4A C5M H58 CONECT O4 2 C4 H59 CONECT O4A 2 C4A H60 CONECT C5 4 C4 C6 H61 H62 CONECT C5M 4 C4A C6A O5A H63 CONECT O6A 2 C6A H64 CONECT C6 4 C5 C7 H65 H66 CONECT C6A 4 C5M O6A H67 H68 CONECT O5A 2 C1A C5M CONECT C7 4 C6 C8 H69 H70 CONECT C8 4 C7 C9 H71 H72 CONECT C9 4 C8 C10 H73 H74 CONECT C10 4 C9 C11 H75 H76 CONECT C11 4 C10 C12 H77 H78 CONECT C12 4 C11 C13 H79 H80 CONECT C13 4 C12 C14 H81 H82 CONECT C14 4 C13 C15 H83 H84 CONECT C15 4 C14 C16 H85 H86 CONECT C16 4 C15 C17 H87 H88 CONECT C17 4 C16 C18 H89 H90 CONECT C18 4 C17 H91 H92 H93 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAC CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 CAD CONECT H7 1 CAE CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAF CONECT H11 1 CAG CONECT H12 1 CAG CONECT H13 1 CAH CONECT H14 1 CAH CONECT H15 1 CAI CONECT H16 1 CAI CONECT H17 1 CAJ CONECT H18 1 CAJ CONECT H19 1 CAK CONECT H20 1 CAK CONECT H21 1 CAL CONECT H22 1 CAL CONECT H23 1 CAM CONECT H24 1 CAM CONECT H25 1 CAN CONECT H26 1 CAN CONECT H27 1 CAO CONECT H28 1 CAP CONECT H29 1 CAQ CONECT H30 1 CAQ CONECT H31 1 CAR CONECT H32 1 CAR CONECT H33 1 CAS CONECT H34 1 CAS CONECT H35 1 CAT CONECT H36 1 CAT CONECT H37 1 CAU CONECT H38 1 CAU CONECT H39 1 CAV CONECT H40 1 CAV CONECT H41 1 CAW CONECT H42 1 CAW CONECT H43 1 CAX CONECT H44 1 CAX CONECT H45 1 CAX CONECT H46 1 C1 CONECT H47 1 C1 CONECT H48 1 C1A CONECT H49 1 C2 CONECT H50 1 C2A CONECT H51 1 N2 CONECT H52 1 O2A CONECT H53 1 C3 CONECT H54 1 C3A CONECT H55 1 O3 CONECT H56 1 O3A CONECT H57 1 C4 CONECT H58 1 C4A CONECT H59 1 O4 CONECT H60 1 O4A CONECT H61 1 C5 CONECT H62 1 C5 CONECT H63 1 C5M CONECT H64 1 O6A CONECT H65 1 C6 CONECT H66 1 C6 CONECT H67 1 C6A CONECT H68 1 C6A CONECT H69 1 C7 CONECT H70 1 C7 CONECT H71 1 C8 CONECT H72 1 C8 CONECT H73 1 C9 CONECT H74 1 C9 CONECT H75 1 C10 CONECT H76 1 C10 CONECT H77 1 C11 CONECT H78 1 C11 CONECT H79 1 C12 CONECT H80 1 C12 CONECT H81 1 C13 CONECT H82 1 C13 CONECT H83 1 C14 CONECT H84 1 C14 CONECT H85 1 C15 CONECT H86 1 C15 CONECT H87 1 C16 CONECT H88 1 C16 CONECT H89 1 C17 CONECT H90 1 C17 CONECT H91 1 C18 CONECT H92 1 C18 CONECT H93 1 C18 END HET JLS 151 HETSYN JLS PBS-44 HETNAM JLS (15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4 HETNAM 2 JLS -dihydroxyoctadecan-2-yl]tetracos-15-enamide FORMUL JLS C48 H93 N1 O9 RESIDUE JLZ 20 CONECT F1 1 C2 CONECT C2 3 F1 C3 C9 CONECT C3 3 C2 C4 C17 CONECT C4 3 C3 C6 H4 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C9 C11 CONECT C9 3 C2 C8 H9 CONECT C11 3 C8 N12 N14 CONECT N12 2 C11 HN12 CONECT N14 3 C11 HN14 HN1A CONECT C17 4 C3 H17 H17A H17B CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN12 1 N12 CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET JLZ 20 HETNAM JLZ 3-fluoro-4-methylbenzenecarboximidamide FORMUL JLZ C8 H9 F1 N2 RESIDUE JM1 43 CONECT F29 1 C20 CONECT C20 3 F29 C21 C19 CONECT C21 3 C20 C29 H21 CONECT C29 3 C21 C4 C12 CONECT C4 3 C29 C8 C3 CONECT C8 3 C4 O9 N7 CONECT O9 1 C8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 O6 C3 CONECT O6 1 C5 CONECT C19 3 C20 N18 H19 CONECT N18 3 C19 RU12 C12 CONECT C11 2 RU12 O10 CONECT O10 1 C11 CONECT C17 4 RU12 C16 C13 H17 CONECT C16 4 RU12 C17 C15 H16 CONECT C15 4 RU12 C16 C14 H15 CONECT C14 4 RU12 C15 C13 H14 CONECT C13 4 RU12 C17 C14 H13 CONECT N22 3 RU12 C31 C23 CONECT C31 3 N22 C12 C30 CONECT C12 3 C29 N18 C31 CONECT C30 3 C31 C3 C24 CONECT C3 3 C4 C5 C30 CONECT C24 3 C30 C23 C25 CONECT C23 3 N22 C24 C28 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT H21 1 C21 CONECT HN7 1 N7 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 END HET JM1 43 HETNAM JM1 FLOURINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COM HETNAM 2 JM1 PLEX FORMUL JM1 C23 H12 F1 N3 O3 Ru1 1+ RESIDUE JM2 31 CONECT C 3 CA OA1 OA2 CONECT N 3 CA HN HNA CONECT C1 3 C2 NE NH CONECT C2 4 C1 S3 H2 H2A CONECT S3 2 C2 C4 CONECT C4 4 S3 H4 H4A H4B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD H16 CONECT NE 3 C1 CD H17 CONECT CG 4 CB CD HG HGA CONECT NH 2 C1 HNH CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH 1 NH CONECT HOA2 1 OA2 CONECT H16 1 CD CONECT H17 1 NE END HET JM2 31 HETNAM JM2 N~5~-[2-(methylsulfanyl)ethanimidoyl]-L-ornithine FORMUL JM2 C8 H17 N3 O2 S1 RESIDUE JM4 40 CONECT C 3 CA OA1 OA2 CONECT N 3 CA HN HNA CONECT C1 3 C2 NE NH CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 S4 H3 H3A CONECT S4 2 C3 C5 CONECT C5 4 S4 C6 C7 H5 CONECT C6 4 C5 H6 H6A H6B CONECT C7 4 C5 H7 H7A H7B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 C1 CD HNE CONECT CG 4 CB CD HG HGA CONECT NH 2 C1 HNH CONECT OA1 2 C HOA1 CONECT OA2 1 C CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH 1 NH CONECT HOA1 1 OA1 END HET JM4 40 HETNAM JM4 N~5~-{3-[(1-methylethyl)sulfanyl]propanimidoyl}-L-ornit HETNAM 2 JM4 hine FORMUL JM4 C11 H23 N3 O2 S1 RESIDUE JM5 37 CONECT C 3 CA OA1 OA2 CONECT N 3 CA HN HNA CONECT C1 3 C2 NE NH CONECT C2 4 C1 S3 H2 H2A CONECT S3 2 C2 C4 CONECT C4 4 S3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 H6 H6A H6B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD H20 CONECT NE 3 C1 CD H21 CONECT CG 4 CB CD HG HGA CONECT NH 2 C1 HNH CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH 1 NH CONECT HOA2 1 OA2 CONECT H20 1 CD CONECT H21 1 NE END HET JM5 37 HETNAM JM5 N~5~-[2-(propylsulfanyl)ethanimidoyl]-L-ornithine FORMUL JM5 C10 H21 N3 O2 S1 RESIDUE JM6 37 CONECT C 3 CA OA1 OA2 CONECT N 3 CA HN HNA CONECT C1 3 C2 NE NH1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 S5 H4 H4A CONECT S5 2 C4 C6 CONECT C6 4 S5 H6 H6A H6B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 C1 CD HNE CONECT CG 4 CB CD HG HGA CONECT OA1 2 C HOA1 CONECT OA2 1 C CONECT NH1 2 C1 HNH1 CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HOA1 1 OA1 CONECT HNH1 1 NH1 END HET JM6 37 HETNAM JM6 N~5~-[4-(methylsulfanyl)butanimidoyl]-L-ornithine FORMUL JM6 C10 H21 N3 O2 S1 RESIDUE JM7 34 CONECT C 3 CA OA1 OA2 CONECT N 3 CA HN HNA CONECT C1 3 C2 NE NH CONECT C2 4 C1 S3 H2 H2A CONECT S3 2 C2 C4 CONECT C4 4 S3 C5 H4 H4A CONECT C5 4 C4 H5 H5A H5B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 C1 CD HNE CONECT CG 4 CB CD HG HGA CONECT NH 2 C1 HNH CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH 1 NH CONECT HOA2 1 OA2 END HET JM7 34 HETNAM JM7 N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine FORMUL JM7 C9 H19 N3 O2 S1 RESIDUE JM8 37 CONECT C 3 CA OA1 OA2 CONECT N 3 CA HN HNA CONECT C1 3 C2 NE NH CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 S4 H3 H3A CONECT S4 2 C3 C5 CONECT C5 4 S4 C6 H5 H5A CONECT C6 4 C5 H6 H6A H6B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD H20 CONECT NE 3 C1 CD H21 CONECT CG 4 CB CD HG HGA CONECT NH 2 C1 HNH CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH 1 NH CONECT HOA2 1 OA2 CONECT H20 1 CD CONECT H21 1 NE END HET JM8 37 HETNAM JM8 N~5~-[(3-(ethylsulfanyl)propanimidoyl]-L-ornithine FORMUL JM8 C10 H21 N3 O2 S1 RESIDUE JMP 39 CONECT N 3 C8 C9 HN CONECT C1 3 C2 O3 O4 CONECT O1 1 C8 CONECT C2 3 C1 C3 C7 CONECT O2 2 C11 C15 CONECT C3 3 C2 C4 C8 CONECT O3 2 C1 HO3 CONECT C4 3 C3 C5 H4 CONECT O4 1 C1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N O1 C3 CONECT C9 3 N C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 O2 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 O2 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT HN 1 N CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET JMP 39 HETSYN JMP N-(3-Isopropoxy-phenyl)-phthalamicacid HETNAM JMP 2-{[3-(1-methylethoxy)phenyl]carbamoyl}benzoic acid FORMUL JMP C17 H17 N1 O4 RESIDUE JMQ 36 CONECT C1 4 C9 N4' H1 H1A CONECT C2 3 N1 N3 H2 CONECT C8 3 C9 N7 H8 CONECT C9 3 C1 C8 C4 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C2 C6 H11 CONECT N3 2 C2 C4 CONECT C4 3 C9 N3 C5 CONECT C5 3 C6 C4 N7 CONECT N7 3 C8 C5 HN7 CONECT N4' 3 C1 C1' C4' CONECT C1' 4 N4' C2' H1' H1'A CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 N4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H11 1 N1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET JMQ 36 HETNAM JMQ 7-(((2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidi HETNAM 2 JMQ n-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one FORMUL JMQ C12 H16 N4 O4 RESIDUE JMS 30 CONECT OXT 2 C7 H1 CONECT C7 3 OXT OH C1 CONECT OH 1 C7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H2 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H5 CONECT C2 3 C1 C3 N CONECT N 3 C2 C1B H6 CONECT C1B 3 N C2B C6B CONECT C2B 3 C1B CL1 C3B CONECT CL1 1 C2B CONECT C3B 3 C2B C7B C4B CONECT C7B 4 C3B H7 H8 H9 CONECT C4B 3 C3B C5B H10 CONECT C5B 3 C4B C6B H11 CONECT C6B 3 C1B C5B CL2 CONECT CL2 1 C6B CONECT H1 1 OXT CONECT H2 1 C6 CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 C3 CONECT H6 1 N CONECT H7 1 C7B CONECT H8 1 C7B CONECT H9 1 C7B CONECT H10 1 C4B CONECT H11 1 C5B END HET JMS 30 HETSYN JMS meclofenamic acid HETNAM JMS 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid FORMUL JMS C14 H11 Cl2 N1 O2 RESIDUE JMZ 27 CONECT C4 3 C3 N15 H4 CONECT C5 3 C6 C9 H5 CONECT C6 3 C5 C8 C1 CONECT C7 3 C10 C2 C9 CONECT C8 3 C6 C3 N16 CONECT C10 3 C7 N12 N17 CONECT N12 3 C10 HN12 HN1A CONECT C1 3 C6 C2 H1 CONECT C2 3 C7 C1 H2 CONECT C3 3 C4 C8 H3 CONECT C9 3 C5 C7 N14 CONECT C11 3 N13 N15 N16 CONECT N13 3 C11 HN13 HN1B CONECT N14 3 C9 N17 HN14 CONECT N15 2 C4 C11 CONECT N16 2 C8 C11 CONECT N17 2 C10 N14 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN13 1 N13 CONECT HN1B 1 N13 CONECT HN14 1 N14 END HET JMZ 27 HETNAM JMZ 6-(2-aminopyrimidin-4-yl)-1H-indazol-3-amine FORMUL JMZ C11 H10 N6 RESIDUE JN3 68 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT O25 1 C24 CONECT C24 3 C23 O25 O26 CONECT O26 2 C24 HO26 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO26 1 O26 END HET JN3 68 HETSYN JN3 (3ALPHA,5ALPHA,7BETA,8ALPHA,17ALPHA)-3,7-DIHYDROXYCHOLA HETSYN 2 JN3 N-24-OIC ACID HETNAM JN3 CHENODEOXYCHOLIC ACID FORMUL JN3 C24 H40 O4 RESIDUE JN4 50 CONECT C1 4 N2 C6 H1 H1A CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H3 H3A CONECT C4 3 C3 C5 S12 CONECT C5 3 C4 C6 C14 CONECT C6 4 C1 C5 H6 H6A CONECT C7 3 N2 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 H11 H11A CONECT S12 2 C4 C13 CONECT C13 3 S12 C14 N20 CONECT C14 3 C5 C13 C15 CONECT C15 3 C14 O16 O19 CONECT O16 2 C15 C17 CONECT C17 3 O16 C18 H17 CONECT C18 3 C17 H18 H18A CONECT O19 1 C15 CONECT N20 3 C13 C21 HN20 CONECT C21 3 N20 C22 O29 CONECT C22 4 C21 C23 H22 H22A CONECT C23 3 C22 C24 C25 CONECT C24 3 C23 C28 H24 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C24 C27 H28 CONECT O29 1 C21 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET JN4 50 HETNAM JN4 ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4, HETNAM 2 JN4 5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate FORMUL JN4 C21 H21 N3 O4 S1 RESIDUE JN5 43 CONECT C1W 3 C1X C1V H1W CONECT C1X 3 C1W C1Y H1X CONECT C1Y 3 C1X N1Z H1Y CONECT N1Z 2 C1Y C2A CONECT C2A 3 N1Z C1V H2A CONECT C1V 3 C1W C2A C1U CONECT C1U 4 C1V C1T H1U H1UA CONECT C1T 4 C1U N1S H1T H1TA CONECT N1S 3 C1T C2 HN1S CONECT C2 3 N1S N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 N3 C5 C1J CONECT C1J 4 C4 C1K C1I H1J CONECT C1K 2 C1J N1L CONECT N1L 1 C1K CONECT C1I 3 C1J N1G S1H CONECT N1G 2 C1I C1E CONECT C1E 3 N1G C1C C1F CONECT C1C 3 C1E C1A H1C CONECT C1A 3 C1C C1B H1A CONECT C1B 3 C1A C1D H1B CONECT C1D 3 C1B C1F H1D CONECT C1F 3 C1E C1D S1H CONECT S1H 2 C1I C1F CONECT H1W 1 C1W CONECT H1X 1 C1X CONECT H1Y 1 C1Y CONECT H2A 1 C2A CONECT H1U 1 C1U CONECT H1UA 1 C1U CONECT H1T 1 C1T CONECT H1TA 1 C1T CONECT HN1S 1 N1S CONECT H6 1 C6 CONECT H5 1 C5 CONECT H1J 1 C1J CONECT H1C 1 C1C CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H1D 1 C1D END HET JN5 43 HETNAM JN5 (2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amin HETNAM 2 JN5 o]pyrimidin-4-yl}ethanenitrile FORMUL JN5 C20 H16 N6 S1 RESIDUE JN7 55 CONECT C1 4 C2 C6 H1 H1A CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 C10 CONECT C4 4 N3 C5 H4 H4A CONECT C5 3 C4 C6 S7 CONECT C6 3 C1 C5 C9 CONECT S7 2 C5 C8 CONECT C8 3 S7 C9 N16 CONECT C9 3 C6 C8 C15 CONECT C10 3 N3 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 C13 CONECT C13 3 O12 C14 H13 CONECT C14 3 C13 H14 H14A CONECT C15 3 C9 O25 O26 CONECT N16 3 C8 C17 HN16 CONECT C17 3 N16 C18 O24 CONECT C18 4 C17 C19 H18 H18A CONECT C19 3 C18 S20 C23 CONECT S20 2 C19 C21 CONECT C21 3 S20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT O24 1 C17 CONECT O25 2 C15 C27 CONECT O26 1 C15 CONECT C27 4 O25 C28 C31 H27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C27 C30 H31 H31A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 END HET JN7 55 HETNAM JN7 3-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]- HETNAM 2 JN7 4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate FORMUL JN7 C22 H24 N2 O5 S2 RESIDUE JN8 58 CONECT C1 3 C2 C5 C9 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 S4 N10 CONECT S4 2 C3 C5 CONECT C5 3 C1 S4 C6 CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 C24 CONECT C8 4 N7 C9 H8 H8A CONECT C9 4 C1 C8 H9 H9A CONECT N10 3 C3 C11 HN10 CONECT C11 3 N10 C12 O18 CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C12 C14 S17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 S17 H16 CONECT S17 2 C13 C16 CONECT O18 1 C11 CONECT C19 3 C2 O20 O31 CONECT O20 2 C19 C27 CONECT C24 3 N7 N28 O29 CONECT C27 4 O20 C28 C31 H27 CONECT C28 4 C27 C29 H28 H28A CONECT N28 3 C24 C33 HN28 CONECT C29 4 C28 C30 H29 H29A CONECT O29 1 C24 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C27 C30 H31 H31A CONECT O31 1 C19 CONECT C32 4 C33 H32 H32A H32B CONECT C33 4 N28 C32 H33 H33A CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 END HET JN8 58 HETNAM JN8 cyclopentyl 6-(ethylcarbamoyl)-2-[(thiophen-2-ylacetyl) HETNAM 2 JN8 amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbox HETNAM 3 JN8 ylate FORMUL JN8 C22 H27 N3 O4 S2 RESIDUE JNF 44 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C01 C03 C18 CONECT C03 3 N02 N04 N17 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 C15 CONECT C06 3 C05 N07 C14 CONECT N07 3 C06 C08 C12 CONECT C08 3 N07 C09 N13 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N07 C11 H12 CONECT N13 2 C08 C14 CONECT C14 3 C06 N13 H14 CONECT C15 3 C05 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 2 C03 C16 CONECT C18 4 N02 C19 C23 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C18 C22 H23 H23A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET JNF 44 HETNAM JNF N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrim HETNAM 2 JNF idin-2-amine FORMUL JNF C18 H21 N5 RESIDUE JNH 49 CONECT N1 3 C1 C4 C5 CONECT C1 4 N1 C2 C20 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N1 C3 H41 H42 CONECT C5 3 N1 C6 O1 CONECT C6 4 C5 N2 C7 H6 CONECT O1 1 C5 CONECT N2 3 C6 HN21 HN22 CONECT C7 4 C6 C11 H71 H72 CONECT C8 3 C9 C13 C17 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C7 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C8 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C1 N3 H201 H202 CONECT N3 3 C20 HN31 HN32 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET JNH 49 HETNAM JNH 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2 HETNAM 2 JNH -(S)-CARBONITRILE FORMUL JNH C20 H25 N3 O1 RESIDUE JNJ 61 CONECT C1 3 C2 C20 N1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT N6 3 C20 HN61 HN62 CONECT C7 3 C2 N2 C6 CONECT C8 3 C9 C13 N3 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 F2 CONECT C11 3 C10 C12 C5 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 N3 N4 C17 CONECT C15 3 C16 N4 H15 CONECT C16 3 C15 N3 H16 CONECT C19 4 N5 H191 H192 H193 CONECT C20 3 C1 N6 O1 CONECT C21 3 C22 C27 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C27 3 C21 N7 N8 CONECT N1 2 C1 N2 CONECT N2 3 C7 N1 C23 CONECT C4 3 C3 C5 H4 CONECT C5 3 C11 C4 C6 CONECT C6 3 C7 C5 F1 CONECT F1 1 C6 CONECT F2 1 C10 CONECT N3 3 C8 C14 C16 CONECT N4 2 C14 C15 CONECT C17 4 C14 N5 H171 H172 CONECT N5 3 C19 C17 C18 CONECT C18 4 N5 H181 H182 H183 CONECT O1 1 C20 CONECT C23 3 C22 C24 N2 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 O2 CONECT O2 2 C26 N7 CONECT N7 2 C27 O2 CONECT N8 3 C27 HN81 HN82 CONECT H3 1 C3 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H4 1 C4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H25 1 C25 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET JNJ 61 HETSYN JNJ 1-(3-Aminobenzo[d]isoxazol-5-yl)-6-[4-(2-dimethylaminom HETSYN 2 JNJ ethylimidazol-1-yl)-2-fluorophenyl]-7-fluoro-1H-indazol HETSYN 3 JNJ e-3-carboxylic Acid Amide HETNAM JNJ 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylami HETNAM 2 JNJ no)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1 HETNAM 3 JNJ H-indazole-3-carboxamide FORMUL JNJ C27 H22 F2 N8 O2 RESIDUE JNK 56 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C2 C9 H5 CONECT C6 3 C2 C10 H6 CONECT C7 3 C3 N11 N12 CONECT C8 3 C4 N12 H8 CONECT C9 3 C5 N13 N14 CONECT C10 3 C6 N14 H10 CONECT N11 3 C7 C15 H11 CONECT N12 2 C7 C8 CONECT N13 3 C9 C16 H13 CONECT N14 2 C9 C10 CONECT C15 3 N11 C17 C18 CONECT C16 3 N13 C19 O20 CONECT C17 3 C15 C21 H17 CONECT C18 3 C15 C22 H18 CONECT C19 4 C16 C23 C24 H19 CONECT O20 1 C16 CONECT C21 3 C17 C25 H21 CONECT C22 3 C18 C25 H22 CONECT C23 4 C19 C26 H231 H232 CONECT C24 4 C19 C27 H241 H242 CONECT C25 3 C21 C22 F31 CONECT C26 4 C23 C28 H261 H262 CONECT C27 4 C24 C28 H271 H272 CONECT C28 4 C26 C27 O29 H28 CONECT O29 2 C28 C30 CONECT C30 4 O29 H301 H302 H303 CONECT F31 1 C25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H13 1 N13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET JNK 56 HETSYN JNK 4-METHOXY-CYCLOHEXANECARBOXYLIC ACID [2'-(4-FLUORO-PHEN HETSYN 2 JNK YLAMINO)-[4,4'] BIPYRIDINYL-2-YL]-AMIDE HETNAM JNK N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-ME HETNAM 2 JNK THOXYCYCLOHEXANECARBOXAMIDE FORMUL JNK C24 H25 F1 N4 O2 RESIDUE JNO 50 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C01 C03 HN02 CONECT C03 3 N02 O04 C05 CONECT O04 1 C03 CONECT C05 4 C03 N06 H05 H05A CONECT N06 3 C05 C07 C11 CONECT C07 4 N06 C08 H07 H07A CONECT C08 4 C07 C09 H08 H08A CONECT C09 4 C08 C10 N12 H09 CONECT C10 4 C09 C11 H10 H10A CONECT C11 4 N06 C10 H11 H11A CONECT N12 3 C09 C13 HN12 CONECT C13 3 N12 N14 N18 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 2 C13 C17 CONECT C19 3 C15 N20 C27 CONECT N20 3 C19 C21 C25 CONECT C21 3 N20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 N20 C24 N26 CONECT N26 2 C25 C27 CONECT C27 3 C19 N26 H27 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT HN02 1 N02 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 END HET JNO 50 HETNAM JNO 2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino HETNAM 2 JNO ]piperidin-1-yl}-N-methylacetamide FORMUL JNO C19 H23 N7 O1 RESIDUE JNS 32 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C6 C8 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C4 C11 H6 CONECT C7 3 C3 C10 C14 CONECT C8 3 C4 C9 C15 CONECT C9 3 C8 C12 C16 CONECT C10 3 C5 C7 H10 CONECT C11 3 C6 C12 O21 CONECT C12 3 C9 C11 O22 CONECT C14 3 C7 C15 H14 CONECT C15 3 C8 C14 H15 CONECT C16 3 C9 O19 O20 CONECT C17 4 O21 O22 H171 H172 CONECT O19 2 C16 H19 CONECT O20 1 C16 CONECT O21 2 C11 C17 CONECT O22 2 C12 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 O19 CONECT H171 1 C17 CONECT H172 1 C17 END HET JNS 32 HETNAM JNS 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic a HETNAM 2 JNS cid FORMUL JNS C16 H12 O4 RESIDUE JNZ 17 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C6 H7 CONECT C9 3 C8 C10 H9 CONECT C6 3 C7 C5 H6 CONECT C10 3 C9 C5 C2 CONECT C5 3 C6 C10 N4 CONECT C2 3 C10 N3 N1 CONECT N3 2 C2 N4 CONECT N4 3 C5 N3 HN4 CONECT N1 3 C2 HN1 HN1A CONECT H8 1 C8 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT HN1 1 N1 CONECT HN1A 1 N1 END HET JNZ 17 HETNAM JNZ 1H-indazol-3-amine FORMUL JNZ C7 H7 N3 RESIDUE JO3 17 CONECT OAN 2 CAM HAN CONECT CAM 3 OAN OAO CAL CONECT OAO 1 CAM CONECT CAL 4 CAM CAQ CAK HAL CONECT CAQ 4 CAL HAQ1 HAQ2 HAQ3 CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 3 CAK OAP OAG CONECT OAP 1 CAJ CONECT OAG 2 CAJ HAG CONECT HAL 1 CAL CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAG 1 OAG CONECT HAN 1 OAN END HET JO3 17 HETNAM JO3 (2R)-2-methylbutanedioic acid FORMUL JO3 C5 H8 O4 RESIDUE JOS 127 CONECT C9 4 C10 C8 O3 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 O2 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C1 3 C2 O2 O1 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 O6 H3 CONECT C17 3 C18 O6 O7 CONECT C18 4 C17 H181 H182 H183 CONECT C4 4 C3 C5 O5 H4 CONECT C19 4 O5 H191 H192 H193 CONECT C5 4 C4 C6 O1A H5 CONECT C6 4 C5 C20 C7 H6 CONECT C20 4 C6 C21 H201 H202 CONECT C21 3 C20 O4 H21 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C9 C7 C22 H8 CONECT C22 4 C8 H221 H222 H223 CONECT O3 2 C9 HO3 CONECT O2 2 C15 C1 CONECT O1 1 C1 CONECT O6 2 C3 C17 CONECT O7 1 C17 CONECT O5 2 C4 C19 CONECT O4 1 C21 CONECT C1A 4 C2A O1A O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A N3A H3A CONECT C4A 4 C3A C5A O1B H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C7A 4 N3A H7A1 H7A2 H7A3 CONECT O1A 2 C5 C1A CONECT O2A 2 C2A HO2A CONECT N3A 3 C3A C7A C8A CONECT O5A 2 C1A C5A CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B C7B O3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C7B 4 C3B H7B1 H7B2 H7B3 CONECT O1B 2 C4A C1B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT C1C 3 O4B C2C O1C CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C C5C H3C CONECT C4C 4 C3C H4C1 H4C2 H4C3 CONECT C5C 4 C3C H5C1 H5C2 H5C3 CONECT O1C 1 C1C CONECT C8A 4 N3A H8A1 H8A2 H8A3 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H4 1 C4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HO3 1 O3 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT HO2A 1 O2A CONECT H1B 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT HO3B 1 O3B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H4C3 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H5C3 1 C5C CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A END HET JOS 127 HETSYN JOS JOSAMYCIN HETNAM JOS (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R, HETNAM 2 JOS 10S,12E,14Z,16R)-4-(ACETYLOXY)-10-HYDROXY-5-METHOXY-9,1 HETNAM 3 JOS 6-DIMETHYL-2-OXO-7-(2-OXOETHYL)OXACYCLOHEXADECA-12,14-D HETNAM 4 JOS IEN-6-YL]OXY}-4-(DIMETHYLAMINO)-5-HYDROXY-2-METHYLTETRA HETNAM 5 JOS HYDRO-2H-PYRAN-3-YL]OXY}-4-HYDROXY-2,4-DIMETHYLTETRAHYD HETNAM 6 JOS RO-2H-PYRAN-3-YL 3-METHYLBUTANOATE FORMUL JOS C42 H69 N1 O15 RESIDUE JOZ 20 CONECT C4 3 C8 C2 H4 CONECT C5 4 C6 C7 H5 H5A CONECT C6 4 C5 N10 H6 H6A CONECT C7 3 C5 C8 C3 CONECT C8 3 C4 C7 C9 CONECT C1 3 C2 C3 H1 CONECT C2 3 C4 C1 H2 CONECT C3 3 C7 C1 H3 CONECT C9 3 C8 N10 O11 CONECT N10 3 C6 C9 HN10 CONECT O11 1 C9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN10 1 N10 END HET JOZ 20 HETNAM JOZ 3,4-dihydroisoquinolin-1(2H)-one FORMUL JOZ C9 H9 N1 O1 RESIDUE JP1 41 CONECT C2 3 C3 O9 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL27 CONECT C10 3 C11 C15 O9 CONECT C11 3 C10 C12 CL16 CONECT C12 3 C11 C13 H12 CONECT C15 3 C10 C14 H15 CONECT C19 3 O20 N21 N17 CONECT C23 4 O24 C22 H231 H232 CONECT C25 4 C26 O24 H251 H252 CONECT C26 4 C25 N21 H261 H262 CONECT O20 1 C19 CONECT N21 3 C19 C26 C22 CONECT O24 2 C23 C25 CONECT C22 4 C23 N21 H221 H222 CONECT N17 3 C19 C13 H17 CONECT C13 3 C12 N17 C14 CONECT CL16 1 C11 CONECT C14 3 C15 C13 H14 CONECT O9 2 C2 C10 CONECT C1 3 C2 O7 C6 CONECT O7 2 C1 HO7 CONECT C6 3 C5 C1 H6 CONECT CL27 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H17 1 N17 CONECT H14 1 C14 CONECT HO7 1 O7 CONECT H6 1 C6 END HET JP1 41 HETNAM JP1 N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]MORPHOL HETNAM 2 JP1 INE-4-CARBOXAMIDE FORMUL JP1 C17 H16 Cl2 N2 O4 RESIDUE JP2 20 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 HN1 HN1A CONECT O1 1 C2 CONECT C2 3 O1 N2 C3 CONECT N2 2 C1 C2 CONECT O2 2 C7 HO2 CONECT C3 3 C2 C4 N5 CONECT N3 3 C1 C4 HN3 CONECT O3 1 C7 CONECT C4 3 C3 N3 N4 CONECT N4 2 C4 C5 CONECT C5 3 N4 C6 C7 CONECT N5 2 C3 C6 CONECT C6 3 C5 N5 H6 CONECT C7 3 O2 O3 C5 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO2 1 O2 CONECT HN3 1 N3 CONECT H6 1 C6 END HET JP2 20 HETNAM JP2 2-amino-4-oxo-1,4-dihydropteridine-7-carboxylic acid FORMUL JP2 C7 H5 N5 O3 RESIDUE JP3 31 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 HN1 HN1A CONECT O1 1 C2 CONECT C2 3 O1 N2 C3 CONECT N2 3 C1 C2 HN2 CONECT O2 1 C7 CONECT C3 3 C2 C4 N5 CONECT N3 2 C1 C4 CONECT O3 2 C9 C12 CONECT C4 3 C3 N3 N4 CONECT N4 2 C4 C5 CONECT C5 3 N4 C6 C7 CONECT N5 2 C3 C6 CONECT C6 3 C5 N5 H6 CONECT N6 3 C7 C8 HN6 CONECT C7 3 O2 C5 N6 CONECT C8 4 N6 C9 H8 H8A CONECT C9 3 O3 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O3 C11 H12 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET JP3 31 HETNAM JP3 2-amino-N-(furan-2-ylmethyl)-4-oxo-3,4-dihydropteridine HETNAM 2 JP3 -7-carboxamide FORMUL JP3 C12 H10 N6 O3 RESIDUE JPA 37 CONECT CLL2 1 C4 CONECT C4 3 CLL2 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 O1 CONECT C2 3 C3 C1 CLL1 CONECT CLL1 1 C2 CONECT O1 2 C1 C9 CONECT C9 3 O1 C8 C10 CONECT C8 3 C9 O2 C7 CONECT O2 2 C8 HO2 CONECT C7 3 C8 C12 H7 CONECT C12 3 C7 C11 C17 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT C17 3 C12 C18 C22 CONECT C18 3 C17 C23 C19 CONECT C23 4 C18 H231 H232 H233 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET JPA 37 HETNAM JPA 4-(2,4-DICHLOROPHENOXY)-2'-METHYLBIPHENYL-3-OL FORMUL JPA C19 H14 Cl2 O2 RESIDUE JPC 45 CONECT N1 3 C2 C5 C15 CONECT C2 4 N1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT C5 3 N1 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 CL13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 CL14 CONECT CL13 1 C10 CONECT CL14 1 C12 CONECT C15 3 N1 C16 C19 CONECT C16 3 C15 S17 C20 CONECT S17 2 C16 C18 CONECT C18 3 S17 C19 C23 CONECT C19 3 C15 C18 H19 CONECT C20 3 C16 O21 O22 CONECT O21 2 C20 H21 CONECT O22 1 C20 CONECT C23 3 C18 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H21 1 O21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET JPC 45 HETNAM JPC 3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)AMINO]-5-PHENYLTHIOP HETNAM 2 JPC HENE-2-CARBOXYLIC ACID FORMUL JPC C21 H17 Cl2 N1 O3 S1 RESIDUE JPJ 40 CONECT CL20 1 C15 CONECT C15 3 CL20 C16 C14 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 CL21 C22 CONECT CL21 1 C17 CONECT C22 3 C17 C19 H22 CONECT C19 3 C22 C14 H19 CONECT C14 3 C15 C19 O13 CONECT O13 2 C14 C2 CONECT C2 3 O13 C1 C3 CONECT C1 3 C2 O22 C6 CONECT O22 2 C1 HO22 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C18 H71 H72 CONECT C18 4 C7 C28 H181 H182 CONECT C28 3 C18 C27 C23 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 H23 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H19 1 C19 CONECT HO22 1 O22 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 END HET JPJ 40 HETNAM JPJ 2-(2,4-DICHLOROPHENOXY)-5-(2-PHENYLETHYL)PHENOL FORMUL JPJ C20 H16 Cl2 O2 RESIDUE JPL 39 CONECT C2 3 C3 O2 C1 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C7 3 C8 C12 CL1 CONECT C8 3 C7 C9 O1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL5 CONECT C12 3 C7 C11 H12 CONECT C15 4 C16 C14 H15 H15A CONECT C16 3 C15 C17 H16 CONECT C18 4 C6 C13 H18 H18A CONECT C19 3 C13 C14 H19 CONECT O2 2 C2 HO2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C18 C1 CONECT C13 3 C18 C19 C17 CONECT C14 4 C15 C19 H14 H14A CONECT C17 3 C16 C13 H17 CONECT O1 2 C3 C8 CONECT CL1 1 C7 CONECT CL5 1 C11 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 END HET JPL 39 HETNAM JPL 5-(cyclohexa-1,5-dien-1-ylmethyl)-2-(2,4-dichlorophenox HETNAM 2 JPL y)phenol FORMUL JPL C19 H16 Cl2 O2 RESIDUE JPM 37 CONECT C2 3 C3 O2 C1 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C7 3 C8 C12 CL1 CONECT C8 3 C7 C9 O1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL5 CONECT C12 3 C7 C11 H12 CONECT C15 3 C16 C14 H15 CONECT C16 3 C15 C17 H16 CONECT C18 4 C6 C13 H18 H18A CONECT C19 3 C13 C14 H19 CONECT O2 2 C2 HO2 CONECT O1 2 C3 C8 CONECT CL1 1 C7 CONECT CL5 1 C11 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C18 C1 CONECT C13 3 C18 C19 C17 CONECT C17 3 C16 C13 H17 CONECT C14 3 C15 C19 H14 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H17 1 C17 CONECT H14 1 C14 END HET JPM 37 HETNAM JPM 5-benzyl-2-(2,4-dichlorophenoxy)phenol FORMUL JPM C19 H14 Cl2 O2 RESIDUE JPN 43 CONECT CL24 1 C18 CONECT C18 3 CL24 C19 C17 CONECT C19 3 C18 C20 H19 CONECT C17 3 C18 C22 O16 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 CL25 CONECT CL25 1 C20 CONECT O16 2 C17 C13 CONECT C13 3 O16 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C10 H15 CONECT C10 3 C15 C11 C9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 O23 CONECT O23 2 C12 HO23 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C3 H71 H72 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 H2 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H11 1 C11 CONECT HO23 1 O23 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 END HET JPN 43 HETNAM JPN 2-(2,4-DICHLOROPHENOXY)-5-(3-PHENYLPROPYL)PHENOL FORMUL JPN C21 H18 Cl2 O2 RESIDUE JPP 65 CONECT S 2 C17 C19 CONECT O01 1 C01 CONECT O02 2 C04 H1 CONECT O03 1 C04 CONECT O06 1 C21 CONECT O04 1 C06 CONECT O05 1 C11 CONECT O 1 C14 CONECT N02 3 C17 C18 H2 CONECT N03 3 C20 C21 H4 CONECT N04 3 CA C06 H5 CONECT N01 3 C06 C09 C11 CONECT N 3 C10 C14 C15 CONECT C17 4 S N02 C20 H6 CONECT C19 4 S C18 C02 C03 CONECT C18 4 N02 C19 C04 H7 CONECT C20 4 N03 C17 C01 H8 CONECT C01 3 O01 C20 H9 CONECT C02 4 C19 H10 H11 H12 CONECT C03 4 C19 H13 H14 H15 CONECT C04 3 O02 O03 C18 CONECT C21 3 O06 N03 CA CONECT CA 4 N04 C21 C05 H16 CONECT C05 3 CA C07 C08 CONECT C06 3 O04 N04 N01 CONECT C07 3 C05 C12 H17 CONECT C08 3 C05 C13 H18 CONECT C09 4 N01 C10 H19 H20 CONECT C10 4 N C09 H21 H22 CONECT C11 3 O05 N01 C14 CONECT C12 3 C07 C16 H23 CONECT C13 3 C08 C16 H24 CONECT C14 3 O N C11 CONECT C15 4 N C H25 H26 CONECT C16 3 C12 C13 H27 CONECT C 4 C15 H28 H29 H30 CONECT H1 1 O02 CONECT H2 1 N02 CONECT H4 1 N03 CONECT H5 1 N04 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H9 1 C01 CONECT H10 1 C02 CONECT H11 1 C02 CONECT H12 1 C02 CONECT H13 1 C03 CONECT H14 1 C03 CONECT H15 1 C03 CONECT H16 1 CA CONECT H17 1 C07 CONECT H18 1 C08 CONECT H19 1 C09 CONECT H20 1 C09 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C CONECT H29 1 C CONECT H30 1 C END HET JPP 65 HETNAM JPP Piperacillin (Open Form) FORMUL JPP C23 H29 N5 O7 S1 RESIDUE JPR 49 CONECT CL1 1 C4 CONECT C1 4 C2 H11 H12 H13A CONECT N1 3 C7 C8 HN1 CONECT O1 1 C8 CONECT S1 2 C10 C11 CONECT C2 3 C1 C3 C4 CONECT N2 3 C8 C9 HN2 CONECT O2 2 C12 C15 CONECT C3 3 C2 C5 H3 CONECT N3 3 C16 C17 C18 CONECT C4 3 CL1 C2 C6 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C7 H6 CONECT C7 3 N1 C5 C6 CONECT C8 3 N1 O1 N2 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 S1 C9 H101 H102 CONECT C11 4 S1 C12 H111 H112 CONECT C12 3 O2 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 O2 C14 C16 CONECT C16 4 N3 C15 H161 H162 CONECT C17 4 N3 H171 H172 H173 CONECT C18 4 N3 H181 H182 H183 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET JPR 49 HETNAM JPR 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)m HETNAM 2 JPR ethyl]-2-furyl}methyl)thio]ethyl}urea FORMUL JPR C18 H24 Cl1 N3 O2 S1 RESIDUE JPS 38 CONECT CAA 4 CAG CA0 CA1 HAA CONECT CAG 4 CAA CAH HAG1 HAG2 CONECT CAH 4 CAG CAM HAH1 HAH2 CONECT CAM 3 CAH CAI SAK CONECT CAI 3 CAM CAN HAI CONECT SAK 2 CAM CAO CONECT CAO 3 SAK CAN CAQ CONECT CAN 3 CAI CAO CAR CONECT CAR 4 CAN CAL OAF CAJ CONECT CAL 3 CAR OAC OAB CONECT OAC 1 CAL CONECT OAB 2 CAL HAB CONECT OAF 2 CAR HAF CONECT CAJ 4 CAR CAP HAJ1 HAJ2 CONECT CAP 4 CAJ OAD CAQ HAP CONECT OAD 2 CAP HAD CONECT CAQ 4 CAO CAP OAE HAQ CONECT OAE 2 CAQ HAE CONECT CA0 4 CAA CA1 HA01 HA02 CONECT CA1 4 CAA CA0 HA11 HA12 CONECT HAA 1 CAA CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HA01 1 CA0 CONECT HA02 1 CA0 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI 1 CAI CONECT HAQ 1 CAQ CONECT HAF 1 OAF CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAB 1 OAB CONECT HAP 1 CAP CONECT HAD 1 OAD CONECT HAE 1 OAE END HET JPS 38 HETNAM JPS (4R,6R,7S)-2-(2-CYCLOPROPYLETHYL)-4,6,7-TRIHYDROXY-4,5, HETNAM 2 JPS 6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID FORMUL JPS C14 H18 O5 S1 RESIDUE JPY 36 CONECT C1 4 C4 H1 H2 H3 CONECT C4 3 C1 O2 N1 CONECT O2 1 C4 CONECT N1 3 C4 C5 H4 CONECT C5 4 N1 C6 H5 H6 CONECT C6 3 C5 C21 C7 CONECT C21 3 C6 C10 C20 CONECT C10 3 C21 C11 C9 CONECT C20 3 C21 C19 H7 CONECT C19 3 C20 C12 H8 CONECT C12 3 C19 C13 C11 CONECT C13 3 C12 C14 H9 CONECT C14 3 C13 C15 H10 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C11 C17 CONECT C11 3 C10 C12 C16 CONECT C17 3 C16 C18 H12 CONECT C18 3 C17 C9 H13 CONECT C9 3 C10 C18 C8 CONECT C8 3 C9 C7 H14 CONECT C7 3 C6 C8 H15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N1 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C20 CONECT H8 1 C19 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C8 CONECT H15 1 C7 END HET JPY 36 HETNAM JPY N-(pyren-1-ylmethyl)acetamide FORMUL JPY C19 H15 N1 O1 RESIDUE JPZ 17 CONECT C9 3 C8 C10 H9 CONECT C8 3 C9 C7 H8 CONECT C10 3 C9 C11 H10 CONECT C7 3 C8 C6 H7 CONECT C4 3 N5 N3 H4 CONECT C11 3 C10 C6 C2 CONECT C6 3 C7 C11 N5 CONECT C2 3 C11 N3 O1 CONECT N5 3 C4 C6 H6 CONECT N3 2 C4 C2 CONECT O1 1 C2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 N5 END HET JPZ 17 HETNAM JPZ quinazolin-4(1H)-one FORMUL JPZ C8 H6 N2 O1 RESIDUE JQ1 57 CONECT CAA 4 CAV HAA HAAA HAAB CONECT CAB 4 CAX HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT CAD 4 CBE HAD HADA HADB CONECT CAE 4 CBE HAE HAEA HAEB CONECT CAF 4 CBE HAF HAFA HAFB CONECT OAG 1 CAS CONECT CLAH 1 CAU CONECT CAI 3 CAK CAU HAI CONECT CAJ 3 CAL CAU HAJ CONECT CAK 3 CAI CAW HAK CONECT CAL 3 CAJ CAW HAL CONECT CAM 4 CAS CBC HAM HAMA CONECT NAN 2 CAT CBC CONECT NAO 2 NAP CAV CONECT NAP 3 NAO CAZ HNAP CONECT OAQ 2 CAS CBE CONECT SAR 2 CAX CBB CONECT CAS 3 OAG CAM OAQ CONECT CAT 3 NAN CAW CBA CONECT CAU 3 CLAH CAI CAJ CONECT CAV 3 CAA NAO NBD CONECT CAW 3 CAK CAL CAT CONECT CAX 3 CAB SAR CAY CONECT CAY 3 CAC CAX CBA CONECT CAZ 3 NAP CBC NBD CONECT CBA 3 CAT CAY CBB CONECT CBB 3 SAR CBA NBD CONECT CBC 4 CAM NAN CAZ HBC CONECT NBD 3 CAV CAZ CBB CONECT CBE 4 CAD CAE CAF OAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAP 1 NAP CONECT HBC 1 CBC END HET JQ1 57 HETNAM JQ1 (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2, HETNAM 2 JQ1 3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4 HETNAM 3 JQ1 ,3-a][1,4]diazepin-10-ium FORMUL JQ1 C23 H26 Cl1 N4 O2 S1 1+ RESIDUE JQF 43 CONECT O 1 C4 CONECT C4 3 O C3 N CONECT C3 4 C4 C1 H31C H32C CONECT C1 4 C3 C C2 H1 CONECT C 4 C1 HC1 HC2 HC3 CONECT C2 4 C1 H21C H22C H23C CONECT N 3 C4 C5 H CONECT C5 3 N C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 C11 CONECT C11 3 C8 N2 N1 CONECT N2 3 C11 C18 H2 CONECT C18 3 N2 O1 C17 CONECT O1 1 C18 CONECT N1 2 C11 C12 CONECT C12 3 N1 C17 C13 CONECT C17 3 C18 C12 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C17 C15 H16 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H 1 N CONECT H1 1 C1 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H15 1 C15 END HET JQF 43 HETNAM JQF 3-METHYL-N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL) HETNAM 2 JQF BUTANAMIDE FORMUL JQF C19 H19 N3 O2 RESIDUE JR2 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAA CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAJ CONECT C5 3 C4 C6 CAC CONECT C6 3 N1 C5 NAO CONECT NAA 3 C2 HNAA HNAB CONECT CAB 3 CAC NAJ HAB CONECT CAC 3 C5 CAB HAC CONECT CAD 4 CAE CAF HAD HADA CONECT CAE 4 CAD CAG HAE HAEA CONECT CAF 4 CAD NAO HAF HAFA CONECT CAG 4 CAE NAO HAG HAGA CONECT NAJ 3 C4 CAB HNAJ CONECT NAO 3 C6 CAF CAG CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HNAJ 1 NAJ END HET JR2 28 HETNAM JR2 4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine FORMUL JR2 C10 H13 N5 RESIDUE JR9 47 CONECT N01 2 C02 C06 CONECT C02 3 N01 C03 H1 CONECT C03 3 C02 N04 H2 CONECT N04 3 C03 C05 C07 CONECT C05 3 N04 C06 N09 CONECT C06 3 N01 C05 N10 CONECT C07 3 N04 C08 N11 CONECT C08 3 C07 N09 C19 CONECT N09 2 C05 C08 CONECT N10 3 C06 H3 H4 CONECT N11 3 C07 C12 H17 CONECT C12 4 N11 C13 H5 H18 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H6 CONECT C15 3 C14 C16 H7 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C13 C17 H10 CONECT C19 4 C08 C20 H11 H12 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 BR CONECT C22 3 C21 C23 H13 CONECT C23 3 C22 C24 O26 CONECT C24 3 C23 C25 O28 CONECT C25 3 C20 C24 H14 CONECT O26 2 C23 C27 CONECT C27 4 O26 O28 H15 H16 CONECT O28 2 C24 C27 CONECT BR 1 C21 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 N10 CONECT H4 1 N10 CONECT H5 1 C12 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C22 CONECT H14 1 C25 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 N11 CONECT H18 1 C12 END HET JR9 47 HETNAM JR9 N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imi HETNAM 2 JR9 dazo[1,2-a]pyrazine-3,8-diamine FORMUL JR9 C21 H18 Br1 N5 O2 RESIDUE JRG 56 CONECT C 3 O CA OXT CONECT N 3 CA CAY HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAN HB HBA CONECT CAA 4 SAV HAA HAAA HAAB CONECT OAC 2 CAX HOAC CONECT OAD 1 CAY CONECT OAE 1 CAZ CONECT OAG 1 CAX CONECT IAH 1 CBA CONECT CAI 3 CAK CBA HAI CONECT CAJ 3 CAL CBA HAJ CONECT CAK 3 CAI CBB HAK CONECT CAL 3 CAJ CBB HAL CONECT CAM 4 CAN CAO HAM HAMA CONECT CAN 4 CB CAM HAN HANA CONECT CAO 4 CAM NAS HAO HAOA CONECT CAP 4 CAR SAV HAP HAPA CONECT CAR 4 CAP CBD HAR HARA CONECT NAS 3 CAO CAZ HNAS CONECT NAU 3 CAY CBD HNAU CONECT SAV 2 CAA CAP CONECT CAX 3 OAC OAG CBD CONECT CAY 3 N OAD NAU CONECT CAZ 3 OAE NAS CBB CONECT CBA 3 IAH CAI CAJ CONECT CBB 3 CAK CAL CAZ CONECT CBD 4 CAR NAU CAX HBD CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HNAU 1 NAU CONECT HBD 1 CBD CONECT HOXT 1 OXT END HET JRG 56 HETNAM JRG N~2~-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoy HETNAM 2 JRG l}-N~6~-(4-iodobenzoyl)-L-lysine FORMUL JRG C19 H26 I1 N3 O6 S1 RESIDUE JRJ 40 CONECT N01 3 C02 H011 H012 CONECT C02 4 N01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 C05 H041 H042 CONECT C05 4 C04 N06 H051 H052 CONECT N06 3 C05 C07 N25 CONECT C07 3 N06 C08 H07 CONECT C08 3 C07 C09 N24 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 N11 H101 H102 CONECT N11 3 C10 N12 N23 CONECT N12 2 N11 C13 CONECT C13 3 N12 C14 C22 CONECT C14 3 C13 BR1 C16 CONECT BR1 1 C14 CONECT C16 3 C14 BR2 C18 CONECT BR2 1 C16 CONECT C18 3 C16 BR3 C20 CONECT BR3 1 C18 CONECT C20 3 C18 BR4 C22 CONECT BR4 1 C20 CONECT C22 3 C13 C20 N23 CONECT N23 2 N11 C22 CONECT N24 2 C08 N25 CONECT N25 2 N06 N24 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H07 1 C07 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 END HET JRJ 40 HETNAM JRJ 4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]et HETNAM 2 JRJ hyl]-1,2,3-triazol-1-yl]butan-1-amine FORMUL JRJ C14 H15 Br4 N7 RESIDUE JRO 29 CONECT CAA 4 CAK HAA HAAA HAAB CONECT OAB 1 CAO CONECT OAC 2 CAL HOAC CONECT OAD 2 CAM HOAD CONECT OAE 2 CAN HOAE CONECT CAF 3 CAL CAM HAF CONECT CAG 3 CAK CAP HAG CONECT CAH 3 CAP CAR HAH CONECT CAI 3 CAQ CAS HAI CONECT OAJ 2 CAK CAO CONECT CAK 3 CAA CAG OAJ CONECT CAL 3 OAC CAF CAN CONECT CAM 3 OAD CAF CAQ CONECT CAN 3 OAE CAL CAR CONECT CAO 3 OAB OAJ CAS CONECT CAP 3 CAG CAH CAS CONECT CAQ 3 CAI CAM CAR CONECT CAR 3 CAH CAN CAQ CONECT CAS 3 CAI CAO CAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI END HET JRO 29 HETNAM JRO 6,7,9-trihydroxy-3-methyl-1H-benzo[g]isochromen-1-one FORMUL JRO C14 H10 O5 RESIDUE JRR 56 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET JRR 56 HETNAM JRR 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy HETNAM 2 JRR )pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL JRR C21 H29 F1 N4 O1 RESIDUE JRS 56 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET JRS 56 HETNAM JRS 6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy HETNAM 2 JRS )pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL JRS C21 H29 F1 N4 O1 RESIDUE JRZ 47 CONECT C1 4 C2 C5 H1 H1A CONECT N1 3 C13 C15 HN1 CONECT O1 2 C10 C11 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C12 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C10 CONECT C5 3 C1 C4 C6 CONECT C6 3 C5 C7 C8 CONECT C7 4 C6 H7 H7A H7B CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 O1 C4 C9 CONECT C11 4 O1 C12 H11 H11A CONECT C12 4 O2 C11 C13 H12 CONECT C13 4 N1 C12 C14 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 N1 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET JRZ 47 HETNAM JRZ (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[ HETNAM 2 JRZ (1-methylethyl)amino]butan-2-ol FORMUL JRZ C17 H27 N1 O2 RESIDUE JS3 31 CONECT C1 3 O8 N9 C20 CONECT O8 1 C1 CONECT N9 3 C1 C10 H1 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H2 CONECT C12 3 C11 C13 H3 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H4 CONECT C16 3 C14 C17 H5 CONECT C17 3 C16 C18 H6 CONECT C18 3 C17 C19 H7 CONECT C19 3 C13 C18 H8 CONECT C20 3 C1 S21 C24 CONECT S21 2 C20 C22 CONECT C22 3 S21 N23 CL1 CONECT N23 2 C22 C24 CONECT C24 3 C20 N23 C26 CONECT CL1 1 C22 CONECT C26 4 C24 H9 H10 H11 CONECT H1 1 N9 CONECT H2 1 C11 CONECT H3 1 C12 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 C26 CONECT H10 1 C26 CONECT H11 1 C26 END HET JS3 31 HETNAM JS3 2-chloro-4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-ca HETNAM 2 JS3 rboxamide FORMUL JS3 C15 H11 Cl1 N2 O1 S1 RESIDUE JS4 106 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 H5 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H4 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 H61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 H3 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 C63 CONECT C33 4 C23 C43 O33 H33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C53 4 C43 O53 H531 H532 CONECT O33 2 C33 C14 CONECT O53 2 C53 H53 CONECT C63 4 O23 C73 H631 H632 CONECT C73 4 C63 N73 H731 H732 CONECT N73 3 C73 C83 H73 CONECT C83 4 N73 C15 H831 H832 CONECT C15 4 C83 C25 H151 H152 CONECT C25 4 C15 N25 H11A H12A CONECT N25 3 C25 H251 H252 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 H241 H242 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 H2 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 H1 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H641 H642 CONECT N64 3 C64 H21A H22 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H31 1 C31 CONECT H5 1 O31 CONECT H41 1 C41 CONECT H4 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H3 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H53 1 O53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H73 1 N73 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H11A 1 C25 CONECT H12A 1 C25 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H34 1 C34 CONECT H2 1 O34 CONECT H44 1 C44 CONECT H1 1 O44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H21A 1 N64 CONECT H22 1 N64 END HET JS4 106 HETSYN JS4 2"-O-[N-(3-(AMINOPROPYL)2-AMINOETHYL]PAROMOMYCIN; O-2-A HETSYN 2 JS4 MINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-[O-2,6-DIAM HETSYN 3 JS4 INO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-2-O-(2 HETSYN 4 JS4 -(1,3-DIAMINOPROPYL)-ETHYL)-RIBOFURANOSYL-(1,5)-2-DEOXY HETSYN 5 JS4 -D-STREPTAMINE HETNAM JS4 (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5 HETNAM 2 JS4 S)-4-(2-(3-AMINOPROPYLAMINO)ETHOXY)-5-((1R,2R,3S,5R,6S) HETNAM 3 JS4 -3,5-DIAMINO-2-((2S,3R,4R,5S,6R)-3-AMINO-4,5-DIHYDROXY- HETNAM 4 JS4 6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROX HETNAM 5 JS4 YCYCLOHEXYLOXY)-2-(HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLO HETNAM 6 JS4 XY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL FORMUL JS4 C28 H57 N7 O14 RESIDUE JS5 113 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 H3 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H2 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 H61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 H1 CONECT C13 4 O52 O13 C23 H13 CONECT O13 2 C13 C43 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 C63 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 C14 CONECT C43 4 O13 C33 C53 H43 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C53 H53 CONECT C63 4 O23 C73 H631 H632 CONECT C73 4 C63 N73 H731 H732 CONECT N73 3 C73 C83 H73 CONECT C83 4 N73 C15 H831 H832 CONECT C15 4 C83 C25 C55 H15 CONECT C25 4 C15 N25 H251 H252 CONECT N25 3 C25 C35 H25 CONECT C35 4 N25 C45 H351 H352 CONECT C45 4 C35 C55 H451 H452 CONECT C55 4 C15 C45 H551 H552 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 H241 H242 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 H4 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 H5 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H11A H12A CONECT N64 3 C64 H641 H642 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H31 1 C31 CONECT H3 1 O31 CONECT H41 1 C41 CONECT H2 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H1 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H53 1 O53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H73 1 N73 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H15 1 C15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H25 1 N25 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H34 1 C34 CONECT H4 1 O34 CONECT H44 1 C44 CONECT H5 1 O44 CONECT H54 1 C54 CONECT H11A 1 C64 CONECT H12A 1 C64 CONECT H641 1 N64 CONECT H642 1 N64 END HET JS5 113 HETSYN JS5 2"-O-[N-(3-(AMINOMETHYL)-PYRIDINE)-2-AMINOETHYL]PAROMOM HETSYN 2 JS5 YCIN; O-2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O- HETSYN 3 JS5 [O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BE HETSYN 4 JS5 TA-D-2-O-(3-ETHYLAMINOMETHYL)-PYRIDYL-(1,5)]-2-DEOXY-D- HETSYN 5 JS5 STREPTAMINE HETNAM JS5 (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5 HETNAM 2 JS5 S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R,4R,5S,6R)- HETNAM 3 JS5 3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-P HETNAM 4 JS5 YRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-(HYDROXYMETHYL) HETNAM 5 JS5 -4-(2-((R)-PIPERIDIN-3-YLMETHYLAMINO)ETHOXY)-TETRAHYDRO HETNAM 6 JS5 FURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL FORMUL JS5 C31 H61 N7 O14 RESIDUE JS6 111 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 HN12 HN1A CONECT C13 4 C23 O43 O52 H13 CONECT C14 4 C24 O33 O54 H14 CONECT C15 4 O23 C25 H15 H15A CONECT C16 3 C26 C45 C66 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 HN21 HN2A CONECT C22 4 C12 C32 H22 H22A CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C15 C23 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 HN24 HN2B CONECT C25 4 C15 N25 H25 H25A CONECT N25 3 C25 C35 HN25 CONECT C26 3 C16 C36 H26 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 HN32 HN3A CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C14 C33 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C35 4 N25 C45 H35 H35A CONECT C36 3 C26 C46 H36 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C42 4 O11 C32 C52 H42 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 HO44 CONECT C45 4 C16 C35 H45 H45A CONECT C46 3 C36 C56 H46 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C13 C52 CONECT C53 4 C43 O53 H53 H53A CONECT O53 2 C53 HO53 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C56 3 C46 C66 H56 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 HO62 CONECT C64 4 C54 N64 H64 H64A CONECT N64 3 C64 HN64 HN6A CONECT C66 3 C16 C56 H66 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H21 1 C21 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN24 1 N24 CONECT HN2B 1 N24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H32 1 C32 CONECT HN32 1 N32 CONECT HN3A 1 N32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT HO53 1 O53 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H62 1 C62 CONECT HO62 1 O62 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT HN64 1 N64 CONECT HN6A 1 N64 CONECT H66 1 C66 END HET JS6 111 HETNAM JS6 (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-d HETNAM 2 JS6 ideoxy-beta-L-idopyranosyl)-2-O-{2-[(2-phenylethyl)amin HETNAM 3 JS6 o]ethyl}-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl HETNAM 4 JS6 2-amino-2-deoxy-alpha-D-glucopyranoside FORMUL JS6 C33 H58 N6 O14 RESIDUE JS7 39 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 N18 CONECT C6 3 N1 C5 O21 CONECT N7 3 C4 C23 HN7 CONECT C8 3 C9 C13 C24 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 HN17 HN1A CONECT N18 3 C5 O19 O20 CONECT O19 1 N18 CONECT O20 1 N18 CONECT O21 2 C6 C22 CONECT C22 4 O21 H22 H22A H22B CONECT C23 4 N7 C24 H23 H23A CONECT C24 4 C8 C23 H24 H24A CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 END HET JS7 39 HETNAM JS7 4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl}benz HETNAM 2 JS7 enesulfonamide FORMUL JS7 C13 H15 N5 O5 S1 RESIDUE JSC 49 CONECT C11 3 RU C12 C15 CONECT C12 3 RU C11 C13 CONECT C13 3 RU C12 C14 CONECT C14 3 RU C13 C15 CONECT C15 3 RU C11 C14 CONECT C16 3 RU C17 C20 CONECT C17 3 RU C16 C18 CONECT C18 4 RU C17 C19 C24 CONECT C19 3 RU C18 C20 CONECT C20 3 RU C16 C19 CONECT C24 3 C18 C25 O28 CONECT C25 4 C24 C26 H10 H11 CONECT C26 4 C25 C27 H12 H13 CONECT C27 3 C26 O29 N30 CONECT O28 1 C24 CONECT O29 1 C27 CONECT N30 3 C27 C31 H14 CONECT C31 4 N30 C32 C34 H15 CONECT C32 3 C31 O38 O67 CONECT N33 3 C34 C51 H16 CONECT C34 4 C31 N33 S49 H18 CONECT O38 1 C32 CONECT S49 2 C34 C50 CONECT C50 4 S49 C51 C52 C53 CONECT C51 4 N33 C50 C63 H19 CONECT C52 4 C50 H20 H21 H22 CONECT C53 4 C50 H23 H24 H25 CONECT C63 3 C51 O64 O65 CONECT O64 1 C63 CONECT O65 2 C63 H26 CONECT O67 2 C32 H27 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 N30 CONECT H15 1 C31 CONECT H16 1 N33 CONECT H18 1 C34 CONECT H19 1 C51 CONECT H20 1 C52 CONECT H21 1 C52 CONECT H22 1 C52 CONECT H23 1 C53 CONECT H24 1 C53 CONECT H25 1 C53 CONECT H26 1 O65 CONECT H27 1 O67 END HET JSC 49 HETNAM JSC [(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5,5-dimethyl- HETNAM 2 JSC 1,3-thiazolidin-2-yl)methyl]amino}-4-oxobutanoyl)cyclop HETNAM 3 JSC entadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium FORMUL JSC C22 H17 N2 O6 Ru1 S1 RESIDUE JSD 46 CONECT C11 3 RU C12 C15 CONECT C12 3 RU C11 C13 CONECT C13 3 RU C12 C14 CONECT C14 3 RU C13 C15 CONECT C15 3 RU C11 C14 CONECT C16 3 RU C17 C20 CONECT C17 3 RU C16 C18 CONECT C18 4 RU C17 C19 C24 CONECT C19 3 RU C18 C20 CONECT C20 3 RU C16 C19 CONECT C24 3 C18 C25 O28 CONECT C25 4 C24 C26 H10 H11 CONECT C26 4 C25 C27 H12 H13 CONECT C27 3 C26 O29 N30 CONECT O28 1 C24 CONECT O29 1 C27 CONECT N30 3 C27 C31 H14 CONECT C31 4 N30 C34 H15 H16 CONECT N33 3 C34 C51 H17 CONECT C34 4 C31 N33 S49 H19 CONECT S49 2 C34 C50 CONECT C50 4 S49 C51 C52 C53 CONECT C51 4 N33 C50 C63 H20 CONECT C52 4 C50 H21 H22 H23 CONECT C53 4 C50 H24 H25 H26 CONECT C63 3 C51 O64 O65 CONECT O64 1 C63 CONECT O65 2 C63 H27 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 N30 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 N33 CONECT H19 1 C34 CONECT H20 1 C51 CONECT H21 1 C52 CONECT H22 1 C52 CONECT H23 1 C52 CONECT H24 1 C53 CONECT H25 1 C53 CONECT H26 1 C53 CONECT H27 1 O65 END HET JSD 46 HETNAM JSD [(1,2,3,4,5-eta)-1-(4-{[(4-carboxy-5,5-dimethyl-1,3-thi HETNAM 2 JSD azolidin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadie HETNAM 3 JSD nyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium FORMUL JSD C21 H17 N2 O4 Ru1 S1 RESIDUE JSE 49 CONECT C11 3 RU C12 C15 CONECT C12 3 RU C11 C13 CONECT C13 3 RU C12 C14 CONECT C14 3 RU C13 C15 CONECT C15 3 RU C11 C14 CONECT C16 3 RU C17 C20 CONECT C17 3 RU C16 C18 CONECT C18 4 RU C17 C19 C24 CONECT C19 3 RU C18 C20 CONECT C20 3 RU C16 C19 CONECT C24 3 C18 C25 O28 CONECT C25 4 C24 C26 H10 H11 CONECT C26 4 C25 C27 H12 H13 CONECT C27 3 C26 O29 N30 CONECT O28 1 C24 CONECT O29 1 C27 CONECT N30 3 C27 C31 H14 CONECT C31 4 N30 C32 C34 H15 CONECT C32 3 C31 O38 O67 CONECT N33 3 C34 C51 H16 CONECT C34 4 C31 N33 S49 H18 CONECT O38 1 C32 CONECT S49 2 C34 C50 CONECT C50 4 S49 C51 C52 C53 CONECT C51 4 N33 C50 C63 H19 CONECT C52 4 C50 H20 H21 H22 CONECT C53 4 C50 H23 H24 H25 CONECT C63 3 C51 O64 O65 CONECT O64 1 C63 CONECT O65 2 C63 H26 CONECT O67 2 C32 H27 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 N30 CONECT H15 1 C31 CONECT H16 1 N33 CONECT H18 1 C34 CONECT H19 1 C51 CONECT H20 1 C52 CONECT H21 1 C52 CONECT H22 1 C52 CONECT H23 1 C53 CONECT H24 1 C53 CONECT H25 1 C53 CONECT H26 1 O65 CONECT H27 1 O67 END HET JSE 49 HETNAM JSE [(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5,5-dimethyl- HETNAM 2 JSE 1,3-thiazolidin-2-yl)methyl]amino}-4-oxobutanoyl)cyclop HETNAM 3 JSE entadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium FORMUL JSE C22 H17 N2 O6 Ru1 S1 RESIDUE JSR 56 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET JSR 56 HETNAM JSR 6-{[(3R,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy HETNAM 2 JSR )pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL JSR C21 H29 F1 N4 O1 RESIDUE JSS 56 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 C3' CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C11 H4 H4A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1A 2 C2A C6A CONECT C2' 4 N1' C3' H2' H2'A CONECT C2A 3 N1A C3A C7A CONECT C3' 4 O1 C2' C4' H3' CONECT C3A 3 C2A C4A H3AA CONECT C4' 4 C3' C5' C7A H4' CONECT C4A 3 C3A C5A C8A CONECT C5' 4 N1' C4' H5' H5'A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C7A 4 C2A C4' H7A H7AA CONECT C8A 4 C4A H8A H8AA H8AB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A END HET JSS 56 HETNAM JSS 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy HETNAM 2 JSS )pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine FORMUL JSS C21 H29 F1 N4 O1 RESIDUE JST 32 CONECT S1 2 C8 C9 CONECT CL1 1 C3 CONECT N1 2 N2 C7 CONECT N2 3 N1 C9 HN2 CONECT N3 2 C9 C10 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 CL1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 N1 C6 C8 CONECT C8 4 S1 C7 H82 H81 CONECT C9 3 S1 N2 N3 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 H131 H132 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET JST 32 HETSYN JST N-ALLYL-5-(4-CHLORO-PHENYL)-6H-1,3,4-THIADIAZIN-2-AMINE HETNAM JST BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIA HETNAM 2 JST DIAZIN-2-YLIDENE]-AMINE FORMUL JST C13 H14 Cl1 N3 S1 RESIDUE JSZ 49 CONECT C1 3 O1 O2 C4 CONECT N1 3 C15 C16 HN1 CONECT O1 1 C1 CONECT C2 4 O2 C3 H2 H2A CONECT O2 2 C1 C2 CONECT C3 4 C2 H3 H3A H3B CONECT O3 2 C4 C8 CONECT C4 3 C1 O3 C5 CONECT O4 2 C12 C13 CONECT C5 3 C4 C6 C7 CONECT O5 2 C14 HO5 CONECT C6 4 C5 H6 H6A H6B CONECT C7 3 C5 C8 C12 CONECT C8 3 O3 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O4 C7 C11 CONECT C13 4 O4 C14 H13 H13A CONECT C14 4 O5 C13 C15 H14 CONECT C15 4 N1 C14 H15 H15A CONECT C16 4 N1 C17 C18 H16 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET JSZ 49 HETNAM JSZ ethyl 4-({(2S)-2-hydroxy-3-[(1-methylethyl)amino]propyl HETNAM 2 JSZ }oxy)-3-methyl-1-benzofuran-2-carboxylate FORMUL JSZ C18 H25 N1 O5 RESIDUE JT1 70 CONECT N1 3 C13 C14 C26 CONECT N2 3 S3 C12 C15 CONECT S3 4 N2 C4 O5 O6 CONECT C4 3 S3 C7 C11 CONECT O5 1 S3 CONECT O6 1 S3 CONECT C7 3 C4 C8 H1 CONECT C8 3 C7 C9 H2 CONECT C9 3 C8 C10 C40 CONECT C10 3 C9 C11 H3 CONECT C11 3 C4 C10 H4 CONECT C12 4 N2 C13 C16 H5 CONECT C13 4 N1 C12 H6 H7 CONECT C14 4 N1 C15 H8 H9 CONECT C15 4 N2 C14 H10 H11 CONECT C16 3 C12 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H12 CONECT C19 4 N18 C20 H13 H14 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H15 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 O35 CONECT C24 3 C23 C25 F47 CONECT C25 3 C20 C24 H17 CONECT C26 3 N1 S27 N28 CONECT S27 2 C26 C30 CONECT N28 2 C26 C29 CONECT C29 3 N28 C30 N34 CONECT C30 3 S27 C29 C31 CONECT C31 3 C30 N32 H18 CONECT N32 2 C31 C33 CONECT C33 3 N32 N34 C44 CONECT N34 2 C29 C33 CONECT O35 2 C23 C36 CONECT C36 4 O35 F37 F38 F39 CONECT C40 4 C9 F41 F42 F43 CONECT C44 4 C33 C45 C46 H19 CONECT C45 4 C44 C46 H20 H21 CONECT C46 4 C44 C45 H22 H23 CONECT F37 1 C36 CONECT F38 1 C36 CONECT F39 1 C36 CONECT F41 1 C40 CONECT F42 1 C40 CONECT F43 1 C40 CONECT F47 1 C24 CONECT H1 1 C7 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 N18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C25 CONECT H18 1 C31 CONECT H19 1 C44 CONECT H20 1 C45 CONECT H21 1 C45 CONECT H22 1 C46 CONECT H23 1 C46 END HET JT1 70 HETNAM JT1 (2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl HETNAM 2 JT1 )-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(triflu HETNAM 3 JT1 oromethyl)phenyl]sulfonyl}piperazine-2-carboxamide FORMUL JT1 C28 H23 F7 N6 O4 S2 RESIDUE JT5 42 CONECT C3 3 C4 N2 O5 CONECT C4 4 C3 N6 H26 H27 CONECT C8 4 N6 C9 H28 H29 CONECT N2 3 C3 O1 H25 CONECT O1 2 N2 H42 CONECT O5 1 C3 CONECT N6 3 C4 C8 S7 CONECT S7 4 N6 O11 C12 O13 CONECT C9 4 C8 O10 H30 H31 CONECT O10 2 C9 H32 CONECT O11 1 S7 CONECT C12 3 S7 C14 C18 CONECT O13 1 S7 CONECT C14 3 C12 C15 H33 CONECT C15 3 C14 C16 H34 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H35 CONECT C18 3 C12 C17 H36 CONECT C19 3 C16 C20 C24 CONECT C20 3 C19 C21 H37 CONECT C21 3 C20 C22 H38 CONECT C22 3 C21 C23 H39 CONECT C23 3 C22 C24 H40 CONECT C24 3 C19 C23 H41 CONECT H25 1 N2 CONECT H26 1 C4 CONECT H27 1 C4 CONECT H28 1 C8 CONECT H29 1 C8 CONECT H30 1 C9 CONECT H31 1 C9 CONECT H32 1 O10 CONECT H33 1 C14 CONECT H34 1 C15 CONECT H35 1 C17 CONECT H36 1 C18 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C22 CONECT H40 1 C23 CONECT H41 1 C24 CONECT H42 1 O1 END HET JT5 42 HETNAM JT5 N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxye HETNAM 2 JT5 thyl)glycinamide FORMUL JT5 C16 H18 N2 O5 S1 RESIDUE JT6 35 CONECT C17 3 C16 C18 C20 CONECT C16 3 C17 C15 H32 CONECT C15 3 C16 C14 H31 CONECT C14 3 C15 C19 C11 CONECT C13 3 C12 C8 H30 CONECT C12 3 C13 C11 H29 CONECT C10 3 C9 C11 H28 CONECT C9 3 C10 C8 H27 CONECT C18 3 C17 C19 H33 CONECT C8 3 C13 C9 O7 CONECT C19 3 C14 C18 H34 CONECT C1 3 C3 N2 O4 CONECT C6 4 C3 O7 H25 H26 CONECT C3 4 C1 C6 H23 H24 CONECT N2 3 C1 O5 H22 CONECT O4 1 C1 CONECT O5 2 N2 H35 CONECT O7 2 C8 C6 CONECT C11 3 C14 C12 C10 CONECT C20 2 C17 N21 CONECT N21 1 C20 CONECT H31 1 C15 CONECT H32 1 C16 CONECT H22 1 N2 CONECT H23 1 C3 CONECT H24 1 C3 CONECT H25 1 C6 CONECT H26 1 C6 CONECT H27 1 C9 CONECT H28 1 C10 CONECT H29 1 C12 CONECT H30 1 C13 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 O5 END HET JT6 35 HETNAM JT6 3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide FORMUL JT6 C16 H14 N2 O3 RESIDUE JTH 25 CONECT C1 3 O1 C2 C7 CONECT O1 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 H11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 O7 CONECT O7 2 C7 H12 CONECT C41 4 C42 H41 H41A H41B CONECT C42 4 C4 C41 C43 H42 CONECT C43 4 C42 H43 H43A H43B CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H11 1 O2 CONECT H12 1 O7 END HET JTH 25 HETSYN JTH beta-thujaplicinol HETNAM JTH 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-o HETNAM 2 JTH ne FORMUL JTH C10 H12 O3 RESIDUE JTP 63 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 N3 C30 C33 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O29 CONECT C5 3 C4 C6 C28 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C21 CONECT C9 3 C8 N10 C28 CONECT N10 3 C9 C11 C20 CONECT C11 3 N10 C12 C21 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 O18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 2 C13 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 N10 C19 H201 H202 CONECT C21 3 C8 C11 C22 CONECT C22 4 C21 C23 C27 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C22 C26 H271 H272 CONECT C28 3 C5 C9 H28 CONECT O29 1 C4 CONECT C30 3 C2 O31 O32 CONECT O31 1 C30 CONECT O32 2 C30 H32 CONECT C33 4 C2 H331 H332 H333 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H28 1 C28 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 O32 END HET JTP 63 HETSYN JTP 2-[(12-CYCLOHEXYL-6,7-DIHYDRO-5-OXA-7A-AZA-DIBENZO[A,E] HETSYN 2 JTP AZULENE-9-CARBONYL)-AMINO]-2-METHYL-PROPIONIC ACID HETNAM JTP N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZ HETNAM 2 JTP EPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE FORMUL JTP C27 H30 N2 O4 RESIDUE JTS 31 CONECT C22 3 S21 N23 H1 CONECT S21 2 C22 C20 CONECT N23 2 C22 C24 CONECT C24 3 N23 C26 C20 CONECT C26 4 C24 H2 H3 H4 CONECT C20 3 S21 C24 C1 CONECT C1 3 C20 O8 N9 CONECT O8 1 C1 CONECT N9 3 C1 C10 H5 CONECT C10 3 N9 C15 C11 CONECT C15 3 C10 C14 H6 CONECT C14 3 C15 C16 C13 CONECT C16 3 C14 C17 H7 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 H9 CONECT C19 3 C18 C13 H10 CONECT C13 3 C14 C19 C12 CONECT C12 3 C13 C11 H11 CONECT C11 3 C10 C12 H12 CONECT H1 1 C22 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 N9 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C12 CONECT H12 1 C11 END HET JTS 31 HETNAM JTS 4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide FORMUL JTS C15 H12 N2 O1 S1 RESIDUE JTT 34 CONECT O8 1 C1 CONECT C1 3 O8 C20 N9 CONECT C20 3 C1 S21 C24 CONECT S21 2 C20 C22 CONECT C24 3 C20 C26 N23 CONECT C26 4 C24 H1 H2 H3 CONECT N23 2 C24 C22 CONECT C22 3 S21 N23 C25 CONECT C25 4 C22 H4 H5 H6 CONECT N9 3 C1 C10 H7 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H8 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H10 CONECT C19 3 C13 C18 H11 CONECT C18 3 C19 C17 H12 CONECT C17 3 C18 C16 H13 CONECT C16 3 C14 C17 H14 CONECT H1 1 C26 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C25 CONECT H5 1 C25 CONECT H6 1 C25 CONECT H7 1 N9 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C15 CONECT H11 1 C19 CONECT H12 1 C18 CONECT H13 1 C17 CONECT H14 1 C16 END HET JTT 34 HETNAM JTT 2,4-dimethyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxa HETNAM 2 JTT mide FORMUL JTT C16 H14 N2 O1 S1 RESIDUE JTU 45 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 C5 H6 CONECT C4 4 C3 H7 H8 H9 CONECT C5 3 C3 C8 C6 CONECT C8 3 C5 C9 H10 CONECT C9 3 C8 C10 H11 CONECT C6 3 C5 C7 H12 CONECT C7 3 C6 C10 H13 CONECT C10 3 C9 C7 C11 CONECT C11 3 C10 N1 C20 CONECT N1 2 C11 C12 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 BR1 C16 CONECT BR1 1 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C19 C20 CONECT C19 3 C18 O1 O2 CONECT O1 1 C19 CONECT O2 2 C19 H17 CONECT C20 3 C11 C18 C21 CONECT C21 4 C20 H18 H19 H20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C6 CONECT H13 1 C7 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C16 CONECT H17 1 O2 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 END HET JTU 45 HETNAM JTU 6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline HETNAM 2 JTU -4-carboxylic acid FORMUL JTU C21 H20 Br1 N1 O2 RESIDUE JTZ 41 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C2 C4 HN1 CONECT O1 2 C5 HO1 CONECT C2 4 C1 N1 C3 H2 CONECT O2 2 C6 C7 CONECT C3 4 C2 H3 H3A H3B CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 O1 C4 C6 H5 CONECT C6 4 O2 C5 H6 H6A CONECT C7 3 O2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C13 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 H15 H15A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 END HET JTZ 41 HETNAM JTZ (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenox HETNAM 2 JTZ y)propan-2-ol FORMUL JTZ C15 H23 N1 O2 RESIDUE JU2 18 CONECT BR15 1 C8 CONECT C8 3 BR15 C7 N9 CONECT C7 3 C8 C10 C4 CONECT C10 2 C7 N11 CONECT N11 1 C10 CONECT N9 3 C8 C5 HN9 CONECT C5 3 N9 C4 N6 CONECT C4 3 C7 C5 C3 CONECT C3 3 C4 O12 N2 CONECT O12 1 C3 CONECT N6 2 C5 C1 CONECT C1 3 N6 N13 N2 CONECT N13 3 C1 HN13 HN1A CONECT N2 3 C3 C1 HN2 CONECT HN9 1 N9 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT HN2 1 N2 END HET JU2 18 HETNAM JU2 2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyri HETNAM 2 JU2 midine-5-carbonitrile FORMUL JU2 C7 H4 Br1 N5 O1 RESIDUE JUG 19 CONECT OAA 1 CAJ CONECT CAJ 3 OAA CAF CAL CONECT CAF 3 CAJ CAG HAF CONECT CAG 3 CAF CAK HAG CONECT CAK 3 CAG OAB CAM CONECT OAB 1 CAK CONECT CAM 3 CAK CAL CAI CONECT CAL 3 CAJ CAM CAH CONECT CAH 3 CAL CAD HAH CONECT CAD 3 CAH CAE HAD CONECT CAE 3 CAD CAI HAE CONECT CAI 3 CAM CAE OAC CONECT OAC 2 CAI HOAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HOAC 1 OAC END HET JUG 19 HETSYN JUG Juglone HETNAM JUG 5-hydroxynaphthalene-1,4-dione FORMUL JUG C10 H6 O3 RESIDUE JUO 30 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAB CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAK CONECT C5 3 C4 C6 CAN CONECT C6 3 N1 C5 NAR CONECT NAA 1 CAC CONECT NAB 3 C2 HNAB HNAA CONECT CAC 2 NAA CAN CONECT CAD 3 NAK CAN HAD CONECT CAE 4 CAG SAL HAE HAEA CONECT CAF 4 CAH SAL HAF HAFA CONECT CAG 4 CAE NAR HAG HAGA CONECT CAH 4 CAF NAR HAH HAHA CONECT NAK 3 C4 CAD HNAK CONECT SAL 2 CAE CAF CONECT CAN 3 C5 CAC CAD CONECT NAR 3 C6 CAG CAH CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HNAK 1 NAK END HET JUO 30 HETNAM JUO 2-amino-4-thiomorpholino-7H-pyrrolo[2,3-d]pyrimidine-5- HETNAM 2 JUO carbonitrile FORMUL JUO C11 H12 N6 S1 RESIDUE JUP 65 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 O03 C29 H02 CONECT O03 2 C02 C04 CONECT C04 3 O03 C05 C25 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 C23 CONECT C07 3 C06 C08 C21 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 C19 CONECT C10 3 C09 C11 S18 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 C16 CONECT C15 4 N14 H151 H152 H153 CONECT C16 4 N14 H161 H162 H163 CONECT C17 3 C12 S18 H17 CONECT S18 2 C10 C17 CONECT C19 3 C09 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 C07 N20 N22 CONECT N22 3 C21 H221 H222 CONECT C23 3 C06 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C04 C24 C26 CONECT C26 3 C25 N27 O28 CONECT N27 3 C26 H271 H272 CONECT O28 1 C26 CONECT C29 3 C02 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 C35 CONECT C35 4 C34 F36 F37 F38 CONECT F36 1 C35 CONECT F37 1 C35 CONECT F38 1 C35 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 C02 CONECT H05 1 C05 CONECT H23 1 C23 CONECT H08 1 C08 CONECT H19 1 C19 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H24 1 C24 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET JUP 65 HETNAM JUP 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PY HETNAM 2 JUP RIDIN-3-YL)-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY HETNAM 3 JUP }BENZAMIDE FORMUL JUP C28 H27 F3 N4 O2 S1 RESIDUE JUS 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 O17 CONECT C8 3 C9 C13 O7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 CAD CONECT C14 4 C2 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT CAD 2 C13 NAB CONECT O17 2 C6 H17 CONECT NAB 1 CAD CONECT O7 2 C5 C8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H4 1 C4 CONECT H17 1 O17 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET JUS 43 HETNAM JUS 2-(2-CYANOPHENOXY)-5-HEXYLPHENOL FORMUL JUS C19 H21 N1 O2 RESIDUE JV0 59 CONECT C8 4 C7 H81C H82C H83C CONECT C7 3 C8 N1 C9 CONECT N1 3 C7 C6 C16 CONECT C6 3 N1 C24 C5 CONECT C24 3 C6 C25 H24 CONECT C25 3 C24 C3 H25 CONECT C3 3 C25 C2 C4 CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 H11C H12C H13C CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT C9 3 C7 C10 C15 CONECT C10 4 C9 N2 H101 H102 CONECT N2 3 C10 C11 C14 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 S1 H121 H122 CONECT S1 2 C12 C13 CONECT C13 4 S1 C14 H131 H132 CONECT C14 4 N2 C13 H141 H142 CONECT C15 3 C9 C16 H15 CONECT C16 3 N1 C15 C17 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C23 3 C17 C22 H23 CONECT C22 3 C23 C20 H22 CONECT C20 3 C19 C22 S2 CONECT S2 2 C20 C21 CONECT C21 4 S2 H211 H212 H213 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H24 1 C24 CONECT H5 1 C5 CONECT H25 1 C25 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H4 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H15 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET JV0 59 HETNAM JV0 4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylpheny HETNAM 2 JV0 l)pyrrol-3-yl]methyl]thiomorpholine FORMUL JV0 C25 H30 N2 S2 RESIDUE JVE 34 CONECT C8 4 N9 C12 H81C H82C CONECT N9 3 C8 C10 H9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 3 C10 C13 O15 CONECT C12 3 C8 C13 N26 CONECT C13 3 C11 C12 C14 CONECT C14 4 C13 C16 C24 H14 CONECT O15 1 C11 CONECT C16 3 C14 C17 C18 CONECT C17 3 C16 C19 F20 CONECT C18 3 C16 C21 H18 CONECT C19 3 C17 C22 H19 CONECT F20 1 C17 CONECT C21 3 C18 C22 H21 CONECT C22 3 C19 C21 H22 CONECT C23 3 C24 N25 N26 CONECT C24 3 C14 C23 C27 CONECT N25 2 C23 N28 CONECT N26 3 C12 C23 H26 CONECT C27 3 C24 N28 H27 CONECT N28 3 N25 C27 H28 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H26 1 N26 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H28 1 N28 END HET JVE 34 HETNAM JVE (4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazo HETNAM 2 JVE lo[3,4-b][1,7]naphthyridin-5-one FORMUL JVE C15 H13 F1 N4 O1 RESIDUE JW5 38 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N1 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 HO7 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H3T CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O3P O2P CONECT O1P 1 P CONECT O3P 2 P HOP3 CONECT O2P 2 P HOP2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO7 1 O7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP3 1 O3P CONECT HOP2 1 O2P END HET JW5 38 HETNAM JW5 6-(HYDROXYMETHYL)URIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL JW5 C10 H15 N2 O10 P1 RESIDUE JW7 45 CONECT CAL 4 CAJ CAX HAL1 HAL2 CONECT CAJ 4 CAL CAI HAJ1 HAJ2 CONECT CAI 4 CAJ CAK HAI1 HAI2 CONECT CAK 4 CAI CAM HAK1 HAK2 CONECT CAM 4 CAK CAX HAM1 HAM2 CONECT CAX 4 CAL CAM NAQ HAX CONECT NAQ 3 CAX CAT HAQ CONECT CAT 3 NAQ CAH CAV CONECT CAH 3 CAT CAW HAH CONECT CAW 3 CAH OAA NAY CONECT OAA 1 CAW CONECT NAY 3 CAW CAS NAP CONECT CAS 3 NAY CAE CAF CONECT CAE 3 CAS CAC HAE CONECT CAC 3 CAE CAB HAC CONECT CAB 3 CAC CAD HAB CONECT CAD 3 CAB CAF HAD CONECT CAF 3 CAS CAD HAF CONECT NAP 2 NAY CAV CONECT CAV 3 CAT NAP CAU CONECT CAU 3 CAV NAN NAO CONECT NAN 3 CAU CAG HAN CONECT CAG 3 NAN NAR HAG CONECT NAR 2 CAG NAO CONECT NAO 2 CAU NAR CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAX 1 CAX CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAQ 1 NAQ CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAN 1 NAN CONECT HAG 1 CAG END HET JW7 45 HETNAM JW7 5-(cyclohexylamino)-2-phenyl-6-(1H-1,2,4-triazol-5-yl)- HETNAM 2 JW7 3(2H)-pyridazinone FORMUL JW7 C18 H20 N6 O1 RESIDUE JWF 56 CONECT CAP 4 CAN NBF HAP1 HAP2 CONECT CAN 4 CAP NBE HAN1 HAN2 CONECT NBE 3 CAN CAA CAO CONECT CAA 4 NBE HAA1 HAA2 HAA3 CONECT CAO 4 NBE CAQ HAO1 HAO2 CONECT CAQ 4 CAO NBF HAQ1 HAQ2 CONECT NBF 3 CAP CAQ CAY CONECT CAY 3 NBF CAI CAH CONECT CAI 3 CAY CAG HAI CONECT CAG 3 CAI CAX HAG CONECT CAH 3 CAY CAF HAH CONECT CAF 3 CAH CAX HAF CONECT CAX 3 CAG CAF NAU CONECT NAU 3 CAX CBA HAU CONECT CBA 3 NAU CAM CBC CONECT CAM 3 CBA CBD HAM CONECT CBD 3 CAM OAB NBG CONECT OAB 1 CBD CONECT NBG 3 CBD CAZ NAT CONECT CAZ 3 NBG CAJ CAK CONECT CAJ 3 CAZ CAD HAJ CONECT CAD 3 CAJ CAW HAD CONECT CAW 3 CAD CLAC CAE CONECT CLAC 1 CAW CONECT CAE 3 CAW CAK HAE CONECT CAK 3 CAZ CAE HAK CONECT NAT 2 NBG CBC CONECT CBC 3 CBA NAT CBB CONECT CBB 3 CBC NAR NAS CONECT NAR 2 CBB CAL CONECT CAL 3 NAR NAV HAL CONECT NAV 2 CAL NAS CONECT NAS 3 CBB NAV HAS CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAU 1 NAU CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAS 1 NAS CONECT HAL 1 CAL END HET JWF 56 HETNAM JWF 5-[4-(4-methylpiperazin-1-yl)phenylamino]-2-(4-chloroph HETNAM 2 JWF enyl)-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone FORMUL JWF C23 H23 Cl1 N8 O1 RESIDUE JWS 28 CONECT N1 2 C2 C15 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 HN3 HN3A CONECT N4 2 C2 C5 CONECT C5 3 N4 C6 N14 CONECT C6 3 C5 C7 C13 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C13 CONECT O12 2 C11 C17 CONECT C13 3 C6 C11 H13 CONECT N14 2 C5 C15 CONECT C15 3 N1 N14 N16 CONECT N16 3 C15 HN16 HN1A CONECT C17 4 O12 H17 H17A H17B CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET JWS 28 HETNAM JWS 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol FORMUL JWS C10 H11 N5 O2 RESIDUE JWT 45 CONECT CAY 3 CAZ CAV HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CAX HBA CONECT CAX 3 CBA CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAY CAW CAU CONECT CAU 4 CAV NAN HAU1 HAU2 CONECT NAN 3 CAU CAO CAM CONECT CAO 3 NAN NAP CAF CONECT NAP 3 CAO HAP1 HAP2 CONECT CAM 3 NAN OAL NAD CONECT OAL 1 CAM CONECT NAD 3 CAM CAE HAD CONECT CAE 3 NAD OAA CAF CONECT OAA 1 CAE CONECT CAF 3 CAO CAE NAG CONECT NAG 3 CAF CAB SAH CONECT CAB 4 NAG HAB1 HAB2 HAB3 CONECT SAH 4 NAG OAC OAQ CAI CONECT OAC 1 SAH CONECT OAQ 1 SAH CONECT CAI 3 SAH CAJ CAR CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAT 3 CAK CAS FAM CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAI CAS HAR CONECT FAM 1 CAT CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAP1 1 NAP CONECT HAP2 1 NAP CONECT HAD 1 NAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAS 1 CAS END HET JWT 45 HETNAM JWT N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid HETNAM 2 JWT in-5-yl)-4-fluoro-N-methylbenzenesulfonamide FORMUL JWT C18 H17 F1 N4 O4 S1 RESIDUE JXM 53 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 C19 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 N21 N22 CONECT C9 3 C7 N23 O25 CONECT C10 3 N21 N23 N24 CONECT C11 4 C12 C17 H111 H112 CONECT C12 4 C11 N23 H121 H122 CONECT C13 4 C15 N22 H131 H132 CONECT C14 4 C16 N22 H141 H142 CONECT C15 4 C13 O26 H151 H152 CONECT C16 4 C14 O26 H161 H162 CONECT C17 4 C11 C20 N24 H17 CONECT C18 4 C19 N24 H181 H182 CONECT C19 4 C6 C18 O27 H19 CONECT C20 4 C17 F28 F29 F30 CONECT N21 2 C8 C10 CONECT N22 3 C8 C13 C14 CONECT N23 3 C9 C10 C12 CONECT N24 3 C10 C17 C18 CONECT O25 1 C9 CONECT O26 2 C15 C16 CONECT O27 2 C19 H27 CONECT F28 1 C20 CONECT F29 1 C20 CONECT F30 1 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H19 1 C19 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H17 1 C17 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H27 1 O27 END HET JXM 53 HETNAM JXM (8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl HETNAM 2 JXM )-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1, HETNAM 3 JXM 2-a]pyrimidin-4-one FORMUL JXM C20 H23 F3 N4 O3 RESIDUE JY 68 CONECT O2 2 C3 HO21 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O2 C2 C4 H31 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H171 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H201 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C27 H221 H222 CONECT C23 3 C24 C28 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 O1 CONECT C26 3 C25 C27 H261 CONECT C27 3 C22 C26 C28 CONECT C28 3 C23 C27 H281 CONECT O1 2 C25 HO11 CONECT HO21 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H281 1 C28 CONECT HO11 1 O1 END HET JY 68 HETSYN JY 22-(M-HYDROXYPHENYL)-23,24,25,26,27-PENTANOR VITAMIN D3 HETNAM JY 3-(2-{4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)-ETHY HETNAM 2 JY LIDENE]-7A-METHYL-OCTAHYDRO-INDEN-1-YL}-PROPYL)-PHENOL FORMUL JY C28 H38 O2 RESIDUE JYH 45 CONECT CAJ 3 CAM CAV H1 CONECT CAM 3 CAJ CAW H2 CONECT CAW 3 CAM CAT CAN CONECT CAT 3 CAW OAC OAA CONECT OAC 2 CAT H3 CONECT OAA 1 CAT CONECT CAN 3 CAW CAK H4 CONECT CAK 3 CAN CAV H5 CONECT CAV 3 CAJ CAK NAS CONECT NAS 3 CAV CAU H6 CONECT CAU 3 NAS OAB CAX CONECT OAB 1 CAU CONECT CAX 3 CAU CAR CAO CONECT CAR 3 CAX CBB H7 CONECT CBB 3 CAR CBA CAZ CONECT CAO 3 CAX CAQ H8 CONECT CAQ 3 CAO CBA H9 CONECT CBA 3 CBB CAQ CAP CONECT CAP 3 CBA CAG H10 CONECT CAG 3 CAP CAL H11 CONECT CAL 3 CAG CAZ H12 CONECT CAZ 3 CBB CAL CAY CONECT CAY 3 CAZ CAH CAI CONECT CAH 3 CAY CAE H13 CONECT CAE 3 CAH CAD H14 CONECT CAD 3 CAE CAF H15 CONECT CAF 3 CAD CAI H16 CONECT CAI 3 CAY CAF H17 CONECT H1 1 CAJ CONECT H2 1 CAM CONECT H3 1 OAC CONECT H4 1 CAN CONECT H5 1 CAK CONECT H6 1 NAS CONECT H7 1 CAR CONECT H8 1 CAO CONECT H9 1 CAQ CONECT H10 1 CAP CONECT H11 1 CAG CONECT H12 1 CAL CONECT H13 1 CAH CONECT H14 1 CAE CONECT H15 1 CAD CONECT H16 1 CAF CONECT H17 1 CAI END HET JYH 45 HETNAM JYH 4-{[(8-phenylnaphthalen-2-yl)carbonyl]amino}benzoic aci HETNAM 2 JYH d FORMUL JYH C24 H17 N1 O3 RESIDUE JYI 53 CONECT CAM 3 CAJ CAY H1 CONECT CAJ 3 CAM CAI H2 CONECT CAI 3 CAJ CAK H3 CONECT CAK 3 CAI CAN H4 CONECT CAN 3 CAK CAY H5 CONECT CAY 3 CAM CAN CAV CONECT CAV 3 CAY CBB CAH CONECT CBB 3 CAV CAS CBC CONECT CAS 3 CBB CAW H6 CONECT CAH 3 CAV CAT H7 CONECT CAT 4 CAH CBD H8 H9 CONECT CBD 4 CAT CAA CAB CBC CONECT CAA 4 CBD H10 H11 H12 CONECT CAB 4 CBD H13 H14 H15 CONECT CBC 3 CBB CBD CAQ CONECT CAQ 3 CBC CAL H16 CONECT CAL 3 CAQ CAW H17 CONECT CAW 3 CAS CAL CAF CONECT CAF 3 CAW CAG H18 CONECT CAG 3 CAF CBA H19 CONECT CBA 3 CAG CAP CAX CONECT CAP 3 CBA CAO H20 CONECT CAO 3 CAP CAZ H21 CONECT CAZ 3 CAO CAU CAR CONECT CAU 3 CAZ OAD OAC CONECT OAD 2 CAU H22 CONECT OAC 1 CAU CONECT CAR 3 CAZ CAX H23 CONECT CAX 3 CBA CAR CL CONECT CL 1 CAX CONECT H1 1 CAM CONECT H2 1 CAJ CONECT H3 1 CAI CONECT H4 1 CAK CONECT H5 1 CAN CONECT H6 1 CAS CONECT H7 1 CAH CONECT H8 1 CAT CONECT H9 1 CAT CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAB CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAQ CONECT H17 1 CAL CONECT H18 1 CAF CONECT H19 1 CAG CONECT H20 1 CAP CONECT H21 1 CAO CONECT H22 1 OAD CONECT H23 1 CAR END HET JYI 53 HETNAM JYI 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronap HETNAM 2 JYI hthalen-2-yl)ethenyl]benzoic acid FORMUL JYI C27 H23 Cl1 O2 RESIDUE JYM 38 CONECT FAT 1 CAS CONECT CAS 4 FAT FAU FAV C8 CONECT FAU 1 CAS CONECT FAV 1 CAS CONECT C8 3 CAS N9 N7 CONECT N9 3 C8 C4 H9 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21N H22N CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 CAL CONECT CAL 4 O6 CAM HAL1 HAL2 CONECT CAM 4 CAL CAN CAR HAM CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 4 CAM CAQ HAR1 HAR2 CONECT H9 1 N9 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ END HET JYM 38 HETNAM JYM 6-(cyclohexylmethoxy)-8-(trifluoromethyl)-9H-purin-2-am HETNAM 2 JYM ine FORMUL JYM C13 H16 F3 N5 O1 RESIDUE JZ0 16 CONECT C9 3 C10 C14 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 OAB CONECT C14 3 C9 C13 C15 CONECT C15 4 C14 H15 H15A H15B CONECT OAB 2 C13 HOAB CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HOAB 1 OAB END HET JZ0 16 HETSYN JZ0 ortho-cresol,2-methylphenol HETNAM JZ0 o-cresol FORMUL JZ0 C7 H8 O1 RESIDUE JZ1 19 CONECT C7 3 C8 C11 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 OAB CONECT C11 3 C7 C12 H11 CONECT C12 3 C10 C11 C13 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT OAB 2 C10 HOAB CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HOAB 1 OAB END HET JZ1 19 HETNAM JZ1 2-ethylphenol FORMUL JZ1 C8 H10 O1 RESIDUE JZ2 16 CONECT CL 1 C14 CONECT C14 3 CL C5 C13 CONECT C5 3 C14 C6 H5 CONECT C6 3 C5 C11 OAB CONECT C11 3 C6 C7 C12 CONECT C7 4 C11 H7 H7A H7B CONECT C12 3 C11 C13 H12 CONECT C13 3 C14 C12 H13 CONECT OAB 2 C6 HOAB CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HOAB 1 OAB END HET JZ2 16 HETNAM JZ2 5-chloro-2-methylphenol FORMUL JZ2 C7 H7 Cl1 O1 RESIDUE JZ3 17 CONECT CAA 4 OAG HAA HAAA HAAB CONECT OAG 2 CAA CAI CONECT CAI 3 OAG CAF CAH CONECT CAF 3 CAI CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAH HAE CONECT CAH 3 CAI CAE OAB CONECT OAB 2 CAH HOAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HOAB 1 OAB END HET JZ3 17 HETSYN JZ3 2-methoxyphenol HETNAM JZ3 Guaiacol FORMUL JZ3 C7 H8 O2 RESIDUE JZ4 22 CONECT C4 4 C14 H4 H4A H4B CONECT C7 3 C8 C11 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 OAB CONECT C11 3 C7 C12 H11 CONECT C12 3 C10 C11 C13 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C4 C13 H14 H14A CONECT OAB 2 C10 HOAB CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HOAB 1 OAB END HET JZ4 22 HETNAM JZ4 2-propylphenol FORMUL JZ4 C9 H12 O1 RESIDUE JZ5 13 CONECT OAB 2 NAF HOAB CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC SAG HAD CONECT CAE 3 CAC CAI HAE CONECT NAF 2 OAB CAH CONECT SAG 2 CAD CAI CONECT CAH 3 NAF CAI HAH CONECT CAI 3 CAE SAG CAH CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAH 1 CAH END HET JZ5 13 HETSYN JZ5 (Z)-thiophene-2-carboxaldoxime HETNAM JZ5 (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine FORMUL JZ5 C5 H5 N1 O1 S1 RESIDUE JZ6 9 CONECT CLAA 1 CAF CONECT CAB 3 NAD CAF HAB CONECT CAC 3 NAE CAF HAC CONECT NAD 3 CAB NAE HNAD CONECT NAE 2 CAC NAD CONECT CAF 3 CLAA CAB CAC CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HNAD 1 NAD END HET JZ6 9 HETNAM JZ6 4-chloro-1H-pyrazole FORMUL JZ6 C3 H3 Cl1 N2 RESIDUE JZ7 21 CONECT CAA 4 CAD HAA HAAA HAAB CONECT CAB 3 CAC CAE HAB CONECT CAC 3 CAB OAG HAC CONECT CAD 4 CAA OAH HAD HADA CONECT CAE 4 CAB CAF HAE HAEA CONECT CAF 4 CAE CAI HAF HAFA CONECT OAG 2 CAC CAI CONECT OAH 2 CAD CAI CONECT CAI 4 CAF OAG OAH HAI CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAI 1 CAI END HET JZ7 21 HETNAM JZ7 (2S)-2-ethoxy-3,4-dihydro-2H-pyran FORMUL JZ7 C7 H12 O2 RESIDUE JZ8 36 CONECT C1 3 C2 C10 H1 CONECT N1 3 C2 C11 HN1 CONECT C2 3 C1 N1 C3 CONECT N2 3 N3 C11 C15 CONECT C3 3 C2 C4 H3 CONECT N3 3 N2 C16 HN3 CONECT C4 3 C3 C5 C9 CONECT N4 3 C15 C16 HN4 CONECT C5 3 C4 C6 H5 CONECT N5 2 C13 C15 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C1 C9 H10 CONECT C11 3 N1 N2 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 N5 C12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 N2 N4 N5 CONECT C16 3 N3 N4 H16 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 END HET JZ8 36 HETNAM JZ8 5-methyl-7-(naphthalen-2-ylamino)-1H-[1,2,4]triazolo[1, HETNAM 2 JZ8 5-a]pyrimidine-3,8-diium FORMUL JZ8 C16 H15 N5 2+ RESIDUE JZ9 20 CONECT CAA 3 CAB NAG HAA CONECT CAB 3 CAA CAH HAB CONECT CAC 4 CAD CAE HAC HACA CONECT CAD 4 CAC CAF HAD HADA CONECT CAE 4 CAC CAH HAE HAEA CONECT CAF 4 CAD CAI HAF HAFA CONECT NAG 3 CAA CAI HNAG CONECT CAH 3 CAB CAE CAI CONECT CAI 3 CAF NAG CAH CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAG 1 NAG END HET JZ9 20 HETNAM JZ9 4,5,6,7-tetrahydro-1H-indole FORMUL JZ9 C8 H11 N1 RESIDUE JZA 26 CONECT C11 4 C13 N9 H11 H11A CONECT C13 4 C11 O14 H13 H13A CONECT O14 2 C13 C12 CONECT C12 4 O14 C10 H12 H12A CONECT C10 4 C12 N9 H10 H10A CONECT N9 3 C11 C10 C7 CONECT C7 3 N9 O8 N6 CONECT O8 1 C7 CONECT N6 3 C7 C5 S1 CONECT C5 4 N6 C4 H5 H5A CONECT C4 4 C5 S1 H4 H4A CONECT S1 4 N6 C4 O2 O3 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 END HET JZA 26 HETSYN JZA beta-sultam HETNAM JZA 4-[(1,1-dioxido-1,2-thiazetidin-2-yl)carbonyl]morpholin HETNAM 2 JZA e FORMUL JZA C7 H12 N2 O4 S1 RESIDUE JZB 62 CONECT CL 1 C3 CONECT C1 3 C2 C6 H1 CONECT N1 2 O5 C9 CONECT O1 2 C8 C11 CONECT C2 3 C1 C3 O3 CONECT N2 3 C19 C20 C24 CONECT O2 1 C8 CONECT C3 3 CL C2 C4 CONECT O3 2 C2 HO3 CONECT C4 3 C3 C5 C7 CONECT O4 2 C6 HO4 CONECT C5 3 C4 C6 C8 CONECT O5 2 N1 C18 CONECT C6 3 C1 O4 C5 CONECT O6 1 C19 CONECT C7 4 C4 C9 H7 H7A CONECT C8 3 O1 O2 C5 CONECT C9 3 N1 C7 C10 CONECT C10 3 C9 C16 H10 CONECT C11 4 O1 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C17 H15 H15A CONECT C16 3 C10 C17 H16 CONECT C17 4 C15 C16 H17 H17A CONECT C18 4 O5 C19 H18 H18A CONECT C19 3 N2 O6 C18 CONECT C20 4 N2 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 N2 C23 H24 H24A CONECT H1 1 C1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 END HET JZB 62 HETNAM JZB (5E,9E,11E)-13-chloro-14,16-dihydroxy-3,4,7,8-tetrahydr HETNAM 2 JZB o-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2 HETNAM 3 JZB -oxo-2-piperidin-1-ylethyl)oxime] FORMUL JZB C24 H29 Cl1 N2 O6 RESIDUE JZC 62 CONECT C1 3 C2 C6 H1 CONECT N1 2 O5 C9 CONECT O1 2 C8 C11 CONECT C2 3 C1 C3 O3 CONECT N2 3 C19 C20 C24 CONECT O2 1 C8 CONECT C3 3 C2 C4 H3 CONECT O3 2 C2 HO3 CONECT C4 3 C3 C5 C7 CONECT O4 2 C6 HO4 CONECT C5 3 C4 C6 C8 CONECT O5 2 N1 C18 CONECT C6 3 C1 O4 C5 CONECT O6 1 C19 CONECT C7 4 C4 C9 H7 H7A CONECT C8 3 O1 O2 C5 CONECT C9 3 N1 C7 C10 CONECT C10 3 C9 C16 H10 CONECT C11 4 O1 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C17 H15 H15A CONECT C16 3 C10 C17 H16 CONECT C17 4 C15 C16 H17 H17A CONECT C18 4 O5 C19 H18 H18A CONECT C19 3 N2 O6 C18 CONECT C20 4 N2 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 N2 C23 H24 H24A CONECT H1 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 END HET JZC 62 HETNAM JZC (5E,9E,11E)-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-ben HETNAM 2 JZC zoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-pip HETNAM 3 JZC eridin-1-ylethyl)oxime] FORMUL JZC C24 H30 N2 O6 RESIDUE JZD 87 CONECT OAA 1 CBJ CONECT OAB 1 CBK CONECT OAC 2 CBJ HOAC CONECT OAD 2 CBK HOAD CONECT CLAE 1 CBN CONECT CLAF 1 CBO CONECT CLAG 1 CBP CONECT CLAH 1 CBQ CONECT CAI 3 CAK CAM HAI CONECT CAJ 3 CAL CAN HAJ CONECT CAK 3 CAI CAO HAK CONECT CAL 3 CAJ CAP HAL CONECT CAM 3 CAI CBR HAM CONECT CAN 3 CAJ CBS HAN CONECT CAO 3 CAK CBT HAO CONECT CAP 3 CAL CBU HAP CONECT CAQ 3 CBL CBN HAQ CONECT CAR 3 CBL CBO HAR CONECT CAS 3 CBM CBP HAS CONECT CAT 3 CBM CBQ HAT CONECT CAU 4 CAV CAW HAU HAUA CONECT CAV 4 CAU CAX HAV HAVA CONECT CAW 4 CAU CAY HAW H37 CONECT CAX 4 CAV CAZ HAX HAXA CONECT CAY 4 CAW CBA HAY H38 CONECT CAZ 4 CAX CBB HAZ HAZA CONECT CBA 4 CAY CBC HBA HBAA CONECT CBB 4 CAZ CBD HBB HBBA CONECT CBC 4 CBA CBE HBC HBCA CONECT CBD 4 CBB OBH HBD HBDA CONECT CBE 4 CBC OBI HBE HBEA CONECT NBF 3 CBL CBR HNBF CONECT NBG 3 CBM CBS HNBG CONECT OBH 2 CBD CBV CONECT OBI 2 CBE CBW CONECT CBJ 3 OAA OAC CBT CONECT CBK 3 OAB OAD CBU CONECT CBL 3 CAQ CAR NBF CONECT CBM 3 CAS CAT NBG CONECT CBN 3 CLAE CAQ CBV CONECT CBO 3 CLAF CAR CBV CONECT CBP 3 CLAG CAS CBW CONECT CBQ 3 CLAH CAT CBW CONECT CBR 3 CAM NBF CBT CONECT CBS 3 CAN NBG CBU CONECT CBT 3 CAO CBJ CBR CONECT CBU 3 CAP CBK CBS CONECT CBV 3 OBH CBN CBO CONECT CBW 3 OBI CBP CBQ CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HNBF 1 NBF CONECT HNBG 1 NBG CONECT H37 1 CAW CONECT H38 1 CAY END HET JZD 87 HETNAM JZD 2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1 HETNAM 2 JZD -diyl)imino]}dibenzoic acid FORMUL JZD C37 H38 Cl4 N2 O6 RESIDUE JZE 75 CONECT C1 3 O1 C2 O2 CONECT N1 3 C7 C8 HN1 CONECT O1 1 C1 CONECT CL1 1 C10 CONECT C2 3 C1 C3 C7 CONECT N2 3 C26 C27 HN2 CONECT O2 2 C1 HO2 CONECT CL2 1 C12 CONECT C3 3 C2 C4 H3 CONECT O3 2 C13 C14 CONECT CL3 1 C22 CONECT C4 3 C3 C5 H4 CONECT O4 2 C20 C21 CONECT CL4 1 C24 CONECT C5 3 C4 C6 H5 CONECT O5 2 C33 HO5 CONECT C6 3 C5 C7 H6 CONECT O6 1 C33 CONECT C7 3 N1 C2 C6 CONECT C8 3 N1 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 CL1 C9 C13 CONECT C11 3 C8 C12 H11 CONECT C12 3 CL2 C11 C13 CONECT C13 3 O3 C10 C12 CONECT C14 4 O3 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 O4 C19 H20 H20A CONECT C21 3 O4 C22 C24 CONECT C22 3 CL3 C21 C23 CONECT C23 3 C22 C26 H23 CONECT C24 3 CL4 C21 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 N2 C23 C25 CONECT C27 3 N2 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 C33 CONECT C33 3 O5 O6 C32 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET JZE 75 HETNAM JZE 2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-d HETNAM 2 JZE iyl)imino]}dibenzoic acid FORMUL JZE C33 H30 Cl4 N2 O6 RESIDUE JZF 55 CONECT N1 3 C2 C6 C15 CONECT O1 1 C10 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H13 H23 CONECT O3 1 C6 CONECT C4 4 C3 C5 C7 H4 CONECT O4 1 C21 CONECT C5 4 C4 C6 H15 H25 CONECT O5 2 C16 C21 CONECT C6 3 N1 O3 C5 CONECT C7 4 C4 C8 H17 H27 CONECT C8 4 C7 C9 OH H8 CONECT C9 4 C8 C10 C14 H9 CONECT OH 2 C8 H1OH CONECT C10 3 O1 C9 C11 CONECT C11 4 C10 C12 C18 H11 CONECT C12 4 C11 C13 H112 H212 CONECT C13 4 C12 C14 C19 H13A CONECT C14 4 C9 C13 H114 H214 CONECT C15 4 N1 C21 H115 H215 CONECT C16 4 O5 C17 H116 H216 CONECT C17 4 C16 H117 H217 H317 CONECT C18 4 C11 H118 H218 H318 CONECT C19 4 C13 H119 H219 H319 CONECT C21 3 O4 O5 C15 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H4 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1OH 1 OH CONECT H11 1 C11 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H13A 1 C13 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H317 1 C17 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H319 1 C19 END HET JZF 55 HETNAM JZF ethyl (4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohex HETNAM 2 JZF yl]-2-hydroxyethyl}-2,6-dioxopiperidin-1-yl)acetate FORMUL JZF C19 H29 N1 O6 RESIDUE JZG 69 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 C9 C10 CONECT O1 2 C3 HO1 CONECT C2 3 C1 C3 H2 CONECT N2 2 N3 C17 CONECT O2 1 C7 CONECT C3 3 O1 C2 C4 CONECT N3 2 N2 N4 CONECT O3 2 C7 H271 CONECT C4 3 C3 C5 C7 CONECT N4 3 N3 C18 C19 CONECT O4 1 C21 CONECT C5 3 C4 C6 H5 CONECT N5 3 C21 C22 HN5 CONECT C6 3 C1 C5 C8 CONECT C7 3 O2 O3 C4 CONECT C8 3 C6 C9 C17 CONECT C9 3 N1 C8 C11 CONECT C10 4 N1 H10 H10A H10B CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 N2 C8 C18 CONECT C18 3 N4 C17 H18 CONECT C19 4 N4 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 3 O4 N5 C20 CONECT C22 3 N5 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C25 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H271 1 O3 END HET JZG 69 HETNAM JZG 3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-tria HETNAM 2 JZG zol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carbo HETNAM 3 JZG xylic acid FORMUL JZG C33 H27 N5 O4 RESIDUE JZH 41 CONECT O1 2 C2 HO1 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 C26 H8 CONECT C9 3 C8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 HN11 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C19 C27 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 N21 N23 C27 CONECT N23 3 C22 C25 HN23 CONECT C25 3 N23 C26 H25 CONECT C26 3 C8 C25 C27 CONECT C27 3 C18 C22 C26 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H25 1 C25 END HET JZH 41 HETNAM JZH (3S)-3-(4-hydroxyphenyl)-1,5-dihydro-1,5,12-triazabenzo HETNAM 2 JZH [4,5]cycloocta[1,2,3-cd]inden-4(3H)-one FORMUL JZH C21 H15 N3 O2 RESIDUE JZI 45 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C9 C10 N25 H8 CONECT C9 4 C8 C13 H9 H9A CONECT C10 3 C8 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT C13 3 C1 C9 H13 CONECT C14 3 C15 C17 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C19 H16 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C16 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C24 CONECT C23 3 C18 C22 H23 CONECT C24 3 C22 N25 O26 CONECT N25 3 C8 C24 HN25 CONECT O26 1 C24 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN25 1 N25 END HET JZI 45 HETNAM JZI (2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent HETNAM 2 JZI -4-enoic acid FORMUL JZI C22 H19 N1 O3 RESIDUE JZJ 38 CONECT N1 3 C1 C2 HN1 CONECT N3 2 C4 C11 CONECT C4 3 N3 N2 C1 CONECT C5 3 C6 C7 C2 CONECT C6 3 C5 C8 C3 CONECT C7 3 C5 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C10 3 C8 C9 H10 CONECT C13 3 C15 C14 C11 CONECT C15 3 C13 C17 H15 CONECT C17 3 C15 C18 H17 CONECT BR 1 C18 CONECT C18 3 C17 BR C16 CONECT C14 3 C13 C16 H14 CONECT C16 3 C18 C14 H16 CONECT C11 3 N3 C13 C12 CONECT N2 3 C4 C12 HN2 CONECT C12 3 C11 N2 H12 CONECT C1 4 N1 C4 C3 H1 CONECT C2 4 N1 C5 H2 H2A CONECT C3 4 C6 C1 H3 H3A CONECT C9 3 C7 C10 H9 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 END HET JZJ 38 HETNAM JZJ (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tet HETNAM 2 JZJ rahydroisoquinoline FORMUL JZJ C18 H16 Br1 N3 RESIDUE JZK 53 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C28 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 C27 CONECT N8 3 C7 C9 C16 CONECT C9 4 N8 C10 H9 H9A CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C10 C14 H15 H15A CONECT C16 3 N8 N17 N26 CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 CL25 CONECT CL25 1 C24 CONECT N26 2 C16 C27 CONECT C27 3 C7 N26 C28 CONECT C28 3 C4 C27 H28 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 END HET JZK 53 HETNAM JZK 2-[(2-chlorobenzyl)amino]-1-(cyclohexylmethyl)-1H-benzi HETNAM 2 JZK midazole-5-carboxamide FORMUL JZK C22 H25 Cl1 N4 O1 RESIDUE JZL 59 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C31 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C8 CONECT N7 3 C6 HN7 HN7A CONECT C8 3 C6 N9 C30 CONECT N9 3 C8 C10 C19 CONECT C10 4 N9 C11 H10 H10A CONECT C11 4 C10 C12 C17 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C11 C16 O18 H17 CONECT O18 2 C17 HO18 CONECT C19 3 N9 N20 N29 CONECT N20 3 C19 C21 HN20 CONECT C21 4 N20 C22 H21 H21A CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 CL28 CONECT CL28 1 C27 CONECT N29 2 C19 C30 CONECT C30 3 C8 N29 C31 CONECT C31 3 C4 C30 H31 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 END HET JZL 59 HETNAM JZL 7-amino-2-[(2-chlorobenzyl)amino]-1-{[(1S,2S)-2-hydroxy HETNAM 2 JZL cycloheptyl]methyl}-1H-benzimidazole-5-carboxamide FORMUL JZL C23 H28 Cl1 N5 O2 RESIDUE JZM 31 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 HN7 HN7A CONECT C8 3 C1 C9 H8 CONECT C9 3 C8 C12 H9 CONECT C12 3 C9 C13 H12 CONECT C13 3 C2 C12 S20 CONECT N14 3 C5 HN14 HN1A CONECT S20 2 C13 C22 CONECT C22 3 S20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 CL25 C26 CONECT CL25 1 C25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 END HET JZM 31 HETNAM JZM 5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine FORMUL JZM C14 H11 Cl1 N4 S1 RESIDUE JZN 84 CONECT C1 4 O1 H1 H1A H1B CONECT F1 1 C5 CONECT N1 3 C13 C14 HN1 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT F2 1 C34 CONECT N2 3 N3 C19 C22 CONECT O2 2 C12 HO2 CONECT C3 3 C2 C4 H3 CONECT F3 1 C34 CONECT N3 2 N2 C20 CONECT O3 1 C28 CONECT C4 3 C3 C5 H4 CONECT F4 1 C34 CONECT N4 3 C28 C29 C32 CONECT O4 1 C33 CONECT C5 3 F1 C4 C6 CONECT N5 3 C33 HN5 HN5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C8 C12 H11 H11A CONECT C12 4 O2 C11 C13 C34 CONECT C13 4 N1 C12 H13 H13A CONECT C14 3 N1 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 4 C16 H17 H17A H17B CONECT C18 3 C16 C19 H18 CONECT C19 3 N2 C18 C21 CONECT C20 3 N3 C21 H20 CONECT C21 3 C14 C19 C20 CONECT C22 3 N2 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 3 C22 C26 H27 CONECT C28 3 O3 N4 C26 CONECT C29 4 N4 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 N4 C31 C33 H32 CONECT C33 3 O4 N5 C32 CONECT C34 4 F2 F3 F4 C12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 END HET JZN 84 HETNAM JZN 1-{[3-(4-{[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy- HETNAM 2 JZN 4-methyl-2-(trifluoromethyl)pentyl]amino}-6-methyl-1H-i HETNAM 3 JZN ndazol-1-yl)phenyl]carbonyl}-D-prolinamide FORMUL JZN C34 H37 F4 N5 O4 RESIDUE JZO 47 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 3 C4 C8 H9 CONECT C10 3 C8 C11 C16 CONECT C11 3 C10 N12 C18 CONECT N12 3 C11 C13 N14 CONECT C13 4 N12 H13 H13A H13B CONECT N14 3 N12 C15 C16 CONECT C15 4 N14 H15 H15A H15B CONECT C16 3 C10 N14 O17 CONECT O17 1 C16 CONECT C18 3 C11 C19 C27 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 C26 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 C21 N25 C27 CONECT C27 3 C18 C26 H27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 END HET JZO 47 HETNAM JZO 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6 HETNAM 2 JZO -yl-1,2-dihydro-3H-pyrazol-3-one FORMUL JZO C21 H20 N4 O2 RESIDUE JZP 80 CONECT CL1 1 C42 CONECT O2 2 C21 C45 CONECT CL2 1 C46 CONECT O8 1 C12 CONECT C12 3 O8 C21 N2 CONECT C21 4 O2 C12 H21 H21A CONECT C40 3 C41 C47 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 CL1 C41 C45 CONECT C45 3 O2 C42 C46 CONECT C46 3 CL2 C45 C47 CONECT C47 3 C40 C46 H47 CONECT C16 3 O3 C14 N3 CONECT N2 3 C12 C13 HN2 CONECT O3 1 C16 CONECT C14 4 C16 C13 O5 H14 CONECT C22 3 C15 C23 C27 CONECT C15 4 C22 C13 H15 H15A CONECT C25 3 C24 C26 H25 CONECT C13 4 N2 C14 C15 H13 CONECT O5 2 C14 HO5 CONECT C23 3 C22 C24 H23 CONECT C27 3 C22 C26 H27 CONECT C24 3 C25 C23 H24 CONECT C26 3 C25 C27 H26 CONECT C20 3 O4 C17 N4 CONECT N3 3 C16 C17 C19 CONECT O4 1 C20 CONECT C17 4 C20 N3 C18 H17 CONECT C18 4 C17 C29 C30 S1 CONECT C19 4 N3 S1 H19 H19A CONECT C29 4 C18 H29 H29A H29B CONECT C30 4 C18 H30 H30A H30B CONECT S1 2 C18 C19 CONECT N4 3 C20 C31 HN4 CONECT O7 2 C35 HO7 CONECT C31 4 N4 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O7 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H39 H39A CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H47 1 C47 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H25 1 C25 CONECT H13 1 C13 CONECT HO5 1 O5 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT HN4 1 N4 CONECT HO7 1 O7 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 END HET JZP 80 HETSYN JZP KNI-10074 HETNAM JZP (4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)acetyl]amino}- HETNAM 2 JZP 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di HETNAM 3 JZP hydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-ca HETNAM 4 JZP rboxamide FORMUL JZP C33 H35 Cl2 N3 O6 S1 RESIDUE JZQ 80 CONECT F1 1 C42 CONECT F2 1 C46 CONECT O2 2 C21 C45 CONECT O8 1 C12 CONECT C12 3 O8 C21 N2 CONECT C21 4 O2 C12 H21 H21A CONECT C40 3 C41 C47 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 F1 C41 C45 CONECT C45 3 O2 C42 C46 CONECT C46 3 F2 C45 C47 CONECT C47 3 C40 C46 H47 CONECT C16 3 O3 C14 N3 CONECT N2 3 C12 C13 HN2 CONECT O3 1 C16 CONECT C14 4 C16 C13 O5 H14 CONECT C22 3 C15 C23 C27 CONECT C15 4 C22 C13 H15 H15A CONECT C25 3 C24 C26 H25 CONECT C13 4 N2 C14 C15 H13 CONECT O5 2 C14 HO5 CONECT C23 3 C22 C24 H23 CONECT C27 3 C22 C26 H27 CONECT C24 3 C25 C23 H24 CONECT C26 3 C25 C27 H26 CONECT C20 3 O4 C17 N4 CONECT N3 3 C16 C17 C19 CONECT O4 1 C20 CONECT C17 4 C20 N3 C18 H17 CONECT C18 4 C17 C29 C30 S1 CONECT C19 4 N3 S1 H19 H19A CONECT C29 4 C18 H29 H29A H29B CONECT C30 4 C18 H30 H30A H30B CONECT S1 2 C18 C19 CONECT N4 3 C20 C31 HN4 CONECT O7 2 C35 HO7 CONECT C31 4 N4 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O7 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H39 H39A CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H47 1 C47 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H25 1 C25 CONECT H13 1 C13 CONECT HO5 1 O5 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT HN4 1 N4 CONECT HO7 1 O7 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 END HET JZQ 80 HETSYN JZQ KNI-10265 HETNAM JZQ (4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}- HETNAM 2 JZQ 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di HETNAM 3 JZQ hydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-ca HETNAM 4 JZQ rboxamide FORMUL JZQ C33 H35 F2 N3 O6 S1 RESIDUE JZR 42 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C1' 4 O1 C2' H1' H1'A CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' C4' H3' H3'A CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' H5' H5'A CONECT C6' 4 C5' H6' H6'A H6'B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H6'B 1 C6' END HET JZR 42 HETNAM JZR hexyl beta-D-glucopyranoside FORMUL JZR C12 H24 O6 RESIDUE JZS 57 CONECT C1 4 C2 H1 H1A H1B CONECT F1 1 C15 CONECT N1 3 C2 C3 HN1 CONECT O1 1 C3 CONECT C2 4 C1 N1 C22 H2 CONECT F2 1 C15 CONECT N2 3 N3 C8 C21 CONECT O2 2 C14 HO2 CONECT C3 3 N1 O1 C4 CONECT F3 1 C15 CONECT N3 2 N2 C10 CONECT O3 1 C22 CONECT C4 3 C3 C5 C9 CONECT F4 1 C16 CONECT N4 3 C12 C13 HN4 CONECT C5 3 C4 C6 H5 CONECT F5 1 C16 CONECT N5 3 C22 HN5 HN5A CONECT C6 3 C5 C7 H6 CONECT F6 1 C16 CONECT C7 3 C6 C8 H7 CONECT C8 3 N2 C7 C9 CONECT C9 3 C4 C8 H9 CONECT C10 3 N3 C11 H10 CONECT C11 3 C10 C12 C21 CONECT C12 3 N4 C11 C17 CONECT C13 4 N4 C14 H13 H13A CONECT C14 4 O2 C13 C15 C16 CONECT C15 4 F1 F2 F3 C14 CONECT C16 4 F4 F5 F6 C14 CONECT C17 3 C12 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H19 H19A H19B CONECT C20 3 C18 C21 H20 CONECT C21 3 N2 C11 C20 CONECT C22 3 C2 O3 N5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 END HET JZS 57 HETNAM JZS N-[(1R)-2-amino-1-methyl-2-oxoethyl]-3-(6-methyl-4-{[3, HETNAM 2 JZS 3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino HETNAM 3 JZS }-1H-indazol-1-yl)benzamide FORMUL JZS C22 H21 F6 N5 O3 RESIDUE JZT 116 CONECT C1 3 O2 N3 N20 CONECT O2 1 C1 CONECT N3 3 C1 C7 HN3 CONECT O4 1 C12 CONECT O5 1 C16 CONECT N6 3 C12 C16 C17 CONECT C7 4 N3 C8 C17 H7 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C8 H11 H11A H11B CONECT C12 3 O4 N6 C13 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 C18 C19 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 O5 N6 C15 CONECT C17 4 N6 C7 H17 H17A CONECT C18 4 C14 H18 H18A H18B CONECT C19 4 C14 H19 H19A H19B CONECT N20 3 C1 C21 HN20 CONECT C21 4 N20 C22 C24 H21 CONECT C22 3 C21 O23 N29 CONECT O23 1 C22 CONECT C24 4 C21 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C44 H28 H28A CONECT N29 3 C22 C30 C31 CONECT C30 4 N29 C33 H30 H30A CONECT C31 4 N29 C32 C37 H31 CONECT C32 4 C31 C33 C34 H32 CONECT C33 4 C30 C32 C34 H33 CONECT C34 4 C32 C33 C35 C36 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 H36 H36A H36B CONECT C37 3 C31 O38 N39 CONECT O38 1 C37 CONECT N39 3 C37 C40 HN39 CONECT C40 4 N39 C41 C46 H40 CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C28 C43 H44 H44A CONECT O45 2 C46 HO45 CONECT C46 4 C40 O45 C54 H46 CONECT O47 1 C54 CONECT N48 3 C49 C54 HN48 CONECT C49 4 N48 C50 H49 H49A CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 H51 H51A CONECT C54 3 C46 O47 N48 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT HN39 1 N39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT HO45 1 O45 CONECT H46 1 C46 CONECT HN48 1 N48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 END HET JZT 116 HETNAM JZT (2R)-2-{(3S,13S,16aS,17aR,17bS)-13-[({(1S)-1-[(4,4-dime HETNAM 2 JZT thyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl HETNAM 3 JZT }carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydr HETNAM 4 JZT o-2H-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexade HETNAM 5 JZT cin-3-yl}-2-hydroxy-N-prop-2-en-1-ylethanamide FORMUL JZT C39 H64 N6 O7 RESIDUE JZU 38 CONECT S 4 N18 O2S O3S N5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT N18 3 S HN18 HN1A CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2S 1 S CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3S 1 S CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 S C5' HN5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN5' 1 N5' END HET JZU 38 HETNAM JZU 5'-deoxy-5'-(sulfamoylamino)adenosine FORMUL JZU C10 H15 N7 O5 S1 RESIDUE JZV 48 CONECT CAA 3 CAB CAG HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAI HAC CONECT NAD 2 OAE CAJ CONECT OAE 2 NAD CAF CONECT CAF 4 OAE HAF HAFA HAFB CONECT CAG 3 CAA CAH HAG CONECT CAH 3 CAG CAI CAP CONECT CAI 3 CAC CAH CAJ CONECT CAJ 3 NAD CAI CAK CONECT CAK 3 CAJ OAL OAN CONECT OAL 2 CAK CAM CONECT CAM 4 OAL HAM HAMA HAMB CONECT OAN 1 CAK CONECT FAO 1 CAW CONECT CAP 4 CAH OAQ HAP HAPA CONECT OAQ 2 CAP NAR CONECT NAR 2 OAQ CAS CONECT CAS 3 NAR CAT CAY CONECT CAT 3 CAS CAU CAZ CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW CBB CONECT CAW 4 FAO CAV FAX FBC CONECT FAX 1 CAW CONECT CAY 4 CAS HAY HAYA HAYB CONECT CAZ 3 CAT CBA HAZ CONECT CBA 3 CAZ CBB HBA CONECT CBB 3 CAV CBA HBB CONECT FBC 1 CAW CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAG 1 CAG CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAU 1 CAU CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB END HET JZV 48 HETNAM JZV methyl (2E)-(methoxyimino)(2-{[({(1Z)-1-[3-(trifluorome HETNAM 2 JZV thyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)ethanoat HETNAM 3 JZV e FORMUL JZV C20 H19 F3 N2 O4 RESIDUE JZW 63 CONECT C1 3 C2 C3 H1 CONECT N1 2 C3 C5 CONECT O1 2 C9 C10 CONECT S1 2 C2 C4 CONECT C2 3 C1 S1 C12 CONECT N2 2 C5 C6 CONECT O2 1 S2 CONECT S2 4 O2 O3 N5 C17 CONECT C3 3 C1 N1 C4 CONECT N3 3 C6 C8 C11 CONECT O3 1 S2 CONECT C4 3 S1 C3 C6 CONECT N4 3 C12 C13 C16 CONECT O4 2 C23 HO4 CONECT C5 3 N1 N2 C7 CONECT N5 3 S2 C14 C15 CONECT C6 3 N2 N3 C4 CONECT C7 3 C5 C18 C22 CONECT C8 4 N3 C9 H8 H8A CONECT C9 4 O1 C8 H9 H9A CONECT C10 4 O1 C11 H10 H10A CONECT C11 4 N3 C10 H11 H11A CONECT C12 4 C2 N4 H12 H12A CONECT C13 4 N4 C14 H13 H13A CONECT C14 4 N5 C13 H14 H14A CONECT C15 4 N5 C16 H15 H15A CONECT C16 4 N4 C15 H16 H16A CONECT C17 4 S2 H17 H17A H17B CONECT C18 3 C7 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 3 C7 C21 H22 CONECT C23 4 O4 C21 H23 H23A CONECT H1 1 C1 CONECT HO4 1 O4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET JZW 63 HETNAM JZW [3-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morp HETNAM 2 JZW holin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methanol FORMUL JZW C23 H29 N5 O4 S2 RESIDUE JZX 60 CONECT C1 3 N1 N2 C8 CONECT N1 2 C1 C3 CONECT O1 2 C14 C15 CONECT S1 2 C4 C5 CONECT C2 3 N2 C4 N4 CONECT N2 2 C1 C2 CONECT O2 1 S2 CONECT S2 4 O2 O3 N5 C21 CONECT C3 3 N1 C4 C6 CONECT N3 3 C7 C9 C12 CONECT O3 1 S2 CONECT C4 3 S1 C2 C3 CONECT N4 3 C2 C13 C16 CONECT C5 3 S1 C6 C7 CONECT N5 3 S2 C10 C11 CONECT C6 3 C3 C5 H6 CONECT N6 2 C17 C18 CONECT C7 4 N3 C5 H7 H7A CONECT N7 3 C18 HN7 HN7A CONECT C8 3 C1 C17 C19 CONECT C9 4 N3 C10 H9 H9A CONECT C10 4 N5 C9 H10 H10A CONECT C11 4 N5 C12 H11 H11A CONECT C12 4 N3 C11 H12 H12A CONECT C13 4 N4 C14 H13 H13A CONECT C14 4 O1 C13 H14 H14A CONECT C15 4 O1 C16 H15 H15A CONECT C16 4 N4 C15 H16 H16A CONECT C17 3 N6 C8 H17 CONECT C18 3 N6 N7 C20 CONECT C19 3 C8 C20 H19 CONECT C20 3 C18 C19 H20 CONECT C21 4 S2 H21 H21A H21B CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET JZX 60 HETNAM JZX 5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morph HETNAM 2 JZX olin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine FORMUL JZX C21 H27 N7 O3 S2 RESIDUE JZY 62 CONECT C1 3 N2 C6 N10 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 C16 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C9 CONECT C6 3 C1 C5 S7 CONECT S7 2 C6 C8 CONECT C8 3 S7 C9 C24 CONECT C9 3 C5 C8 H9 CONECT N10 3 C1 C11 C15 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 O13 H12 H12A CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 4 N10 C14 H15 H15A CONECT C16 3 C3 C17 C21 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 N23 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 C22 CONECT C22 4 C21 H22 H22A H22B CONECT N23 3 C19 HN23 HN2A CONECT C24 4 C8 N25 H24 H24A CONECT N25 3 C24 C26 C30 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 N28 H27 H27A CONECT N28 3 C27 C29 S31 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 N25 C29 H30 H30A CONECT S31 4 N28 O32 O33 C34 CONECT O32 1 S31 CONECT O33 1 S31 CONECT C34 4 S31 H34 H34A H34B CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET JZY 62 HETNAM JZY 4-methyl-5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl HETNAM 2 JZY }-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrimidin HETNAM 3 JZY -2-amine FORMUL JZY C21 H28 N8 O3 S2 RESIDUE JZZ 46 CONECT N2 3 C3 C6 CAN CONECT C3 3 N2 O3 N4 CONECT O3 2 C3 C27 CONECT N4 2 C3 N5 CONECT N5 3 N4 C6 C7 CONECT C6 3 N2 N5 O6 CONECT O6 1 C6 CONECT C7 4 N5 H7 H7A H7B CONECT C27 4 O3 H27 H27A H27B CONECT CAA 4 CAH HAA HAAA HAAB CONECT CAB 3 CAC CAK HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE CAM CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAO HAF CONECT CAG 4 CAH HAG HAGA HAGB CONECT CAH 4 CAA CAG CAI CAP CONECT CAI 2 CAH CAJ CONECT CAJ 2 CAI CAK CONECT CAK 3 CAB CAJ CAL CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAD CAL CAN CONECT CAN 3 N2 CAM CAO CONECT CAO 3 CAF CAN HAO CONECT CAP 4 CAH HAP HAPA HAPB CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAL 1 CAL CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP END HET JZZ 46 HETNAM JZZ 4-[7-(3,3-dimethylbut-1-yn-1-yl)naphthalen-1-yl]-5-meth HETNAM 2 JZZ oxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one FORMUL JZZ C20 H21 N3 O2 RESIDUE K 1 END HET K 1 HETNAM K POTASSIUM ION FORMUL K K1 1+ RESIDUE K00 33 CONECT O5 2 C5 H5 CONECT C5 4 O5 C4 C6 HA CONECT C4 4 C5 O4 C3 HB CONECT O4 2 C4 H4 CONECT C3 4 C4 F1 C2 H3 CONECT F1 1 C3 CONECT C2 4 C3 C1 O6 H2 CONECT C1 3 C2 O1B O1A CONECT O1B 1 C1 CONECT O1A 2 C1 H1A CONECT O6 2 C2 C6 CONECT C6 4 C5 O6 C7 H6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HC CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HD CONECT C9 4 C8 O9 H91C H92C CONECT O9 2 C9 H9 CONECT H2 1 C2 CONECT H5 1 O5 CONECT HA 1 C5 CONECT HB 1 C4 CONECT H6 1 C6 CONECT H4 1 O4 CONECT H3 1 C3 CONECT H1A 1 O1A CONECT H7 1 C7 CONECT HC 1 O7 CONECT H8 1 C8 CONECT HD 1 O8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H9 1 O9 END HET K00 33 HETNAM K00 (2R,3R,4R,5R,6S)-3-FLUORO-4,5-DIHYDROXY-6-[(1R,2R)-1,2, HETNAM 2 K00 3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID FORMUL K00 C9 H15 F1 O8 RESIDUE K01 46 CONECT O21 1 C15 CONECT C15 3 O21 C16 N14 CONECT C16 3 C15 S17 C20 CONECT S17 2 C16 C18 CONECT C18 3 S17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C16 C19 H20 CONECT N14 3 C15 C13 HN14 CONECT C13 3 N14 S12 C5 CONECT S12 2 C13 C7 CONECT C7 3 S12 C6 C8 CONECT C6 3 C7 C11 C5 CONECT C11 4 C6 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C7 C9 H81 H82 CONECT C5 3 C13 C6 C4 CONECT C4 3 C5 O22 N3 CONECT O22 1 C4 CONECT N3 3 C4 C2 C23 CONECT C2 4 N3 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13 CONECT C23 4 N3 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN14 1 N14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET K01 46 HETNAM K01 N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAH HETNAM 2 K01 YDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE FORMUL K01 C18 H22 N2 O2 S2 RESIDUE K02 49 CONECT O1 1 C13 CONECT C13 3 O1 C14 N2 CONECT C14 3 C13 S2 C17 CONECT S2 2 C14 C15 CONECT C15 3 S2 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C14 C16 H17 CONECT N2 3 C13 C12 H2 CONECT C12 3 N2 S1 C4 CONECT S1 2 C12 C6 CONECT C6 3 S1 C5 C7 CONECT C5 3 C6 C11 C4 CONECT C11 4 C5 C9 H111 H112 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C8 4 C9 C7 H8C1 H8C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C4 3 C12 C5 C3 CONECT C3 3 C4 O2 N1 CONECT O2 1 C3 CONECT N1 3 C3 C2 C18 CONECT C2 4 N1 C1 H2C1 H2C2 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C18 4 N1 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H2 1 N2 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET K02 49 HETNAM K02 (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMI HETNAM 2 K02 NO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE FORMUL K02 C19 H24 N2 O2 S2 RESIDUE K03 52 CONECT O12 1 C11 CONECT C11 3 O12 C13 N10 CONECT C13 3 C11 S17 C14 CONECT S17 2 C13 C16 CONECT C16 3 S17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT N10 3 C11 C9 H10 CONECT C9 3 N10 S18 C8 CONECT S18 2 C9 C19 CONECT C19 3 S18 C26 C20 CONECT C26 3 C19 C25 C8 CONECT C25 4 C26 C22 H251 H252 CONECT C22 4 C25 C24 C23 C21 CONECT C24 4 C22 H241 H242 H243 CONECT C23 4 C22 H231 H232 H233 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C19 C21 H201 H202 CONECT C8 3 C9 C26 C6 CONECT C6 3 C8 O7 N3 CONECT O7 1 C6 CONECT N3 3 C6 C4 C2 CONECT C4 4 N3 C5 H4C1 H4C2 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT C2 4 N3 C1 H2C1 H2C2 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT H10 1 N10 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET K03 52 HETNAM K03 N,N-DIETHYL-5,5-DIMETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4 HETNAM 2 K03 ,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE FORMUL K03 C20 H26 N2 O2 S2 RESIDUE K05 41 CONECT N1 2 N2 C11 CONECT N2 3 N1 C3 HN2 CONECT C3 3 N2 O3 C1' CONECT O3 1 C3 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' OH4 CONECT C4' 3 C3' C5' OH3 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT OH3 2 C4' HOH3 CONECT OH4 2 C3' HOH4 CONECT C11 3 N1 C12 H112 CONECT C12 3 C11 C13 C29 CONECT C13 3 C12 O13 C14 CONECT O13 2 C13 C10 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C25 H15 CONECT C25 3 C15 C16 C29 CONECT C16 3 C25 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C29 H19 CONECT C29 3 C12 C25 C19 CONECT C10 4 O13 H101 H102 H103 CONECT HN2 1 N2 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HOH3 1 OH3 CONECT HOH4 1 OH4 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET K05 41 HETNAM K05 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLE HETNAM 2 K05 NE]BENZOHYDRAZIDE FORMUL K05 C19 H16 N2 O4 RESIDUE K08 51 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 C03 C06 CONECT C03 3 C02 C04 C21 CONECT C04 3 C03 C05 C20 CONECT C05 3 C04 C06 C17 CONECT C06 3 C02 C05 C07 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 C13 CONECT C09 3 C08 C10 H5 CONECT C10 3 C09 C11 H6 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H7 CONECT C13 3 C08 C12 H8 CONECT C14 4 C11 C15 C16 H9 CONECT C15 4 C14 H10 H11 H12 CONECT C16 4 C14 H13 H14 H15 CONECT C17 3 C05 C18 H16 CONECT C18 3 C17 C19 H17 CONECT C19 3 C18 C20 H18 CONECT C20 3 C04 C19 H19 CONECT C21 4 C03 C22 H20 H21 CONECT C22 4 C21 C23 H22 H23 CONECT C23 3 C22 N24 N27 CONECT N24 2 C23 N25 CONECT N25 2 N24 N26 CONECT N26 2 N25 N27 CONECT N27 3 C23 N26 H24 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C07 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 N27 END HET K08 51 HETNAM K08 5-(2-{(1Z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-i HETNAM 2 K08 nden-3-yl}ethyl)-1H-tetrazole FORMUL K08 C23 H24 N4 RESIDUE K09 51 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 C03 C06 CONECT C03 3 C02 C04 C22 CONECT C04 3 C03 C05 C20 CONECT C05 3 C04 C06 C17 CONECT C06 3 C02 C05 C07 CONECT C07 3 C06 C08 H5 CONECT C08 3 C07 C09 C13 CONECT C09 3 C08 C10 H7 CONECT C10 3 C09 C11 H8 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H9 CONECT C13 3 C08 C12 H10 CONECT C14 4 C11 C15 C16 H11 CONECT C15 4 C14 H12 H13 H14 CONECT C16 4 C14 H15 H16 H17 CONECT C17 3 C05 C18 H18 CONECT C18 3 C17 C19 H19 CONECT C19 3 C18 C20 F21 CONECT C20 3 C04 C19 H20 CONECT F21 1 C19 CONECT C22 4 C03 C23 H21 H22 CONECT C23 4 C22 C24 H23 H24 CONECT C24 3 C23 N25 N28 CONECT N25 2 C24 N26 CONECT N26 2 N25 N27 CONECT N27 2 N26 N28 CONECT N28 3 C24 N27 H25 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H5 1 C07 CONECT H7 1 C09 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C20 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 N28 END HET K09 51 HETNAM K09 5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylid HETNAM 2 K09 ene]-1H-inden-3-yl}ethyl)-1H-tetrazole FORMUL K09 C23 H23 F1 N4 RESIDUE K0I 52 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 N1 H31C H32C CONECT N1 3 C3 C4 HA CONECT C4 3 N1 N3 C5 CONECT N3 2 C4 C7 CONECT C7 3 N3 C8 N2 CONECT C8 3 C7 N4 C9 CONECT N4 2 C8 C12 CONECT C12 3 N4 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT N2 2 C7 C6 CONECT C6 3 N2 C5 N5 CONECT C5 3 C4 C6 H5 CONECT N5 3 C6 C22 C13 CONECT C22 4 N5 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 3 C21 C15 C19 CONECT C15 3 C20 C14 C16 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 N5 C14 H131 H132 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT H1 1 O1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HA 1 N1 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H19 1 C19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H17 1 C17 END HET K0I 52 HETSYN K0I 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyrid HETSYN 2 K0I in-2-yl)pyrimidin-4-yl)amino)propanoic acid HETNAM K0I 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3 HETNAM 2 K0I -yl)pyrimidin-4-yl]amino]propanoic acid FORMUL K0I C22 H23 N5 O2 RESIDUE K0L 27 CONECT C1 4 C2 H6 H6A H6B CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H5 CONECT C4 3 C3 N C6 CONECT C5 3 C6 C7 C8 CONECT N 3 C4 HN1 HN1A CONECT C6 3 C4 C5 H3 CONECT C7 4 C5 H1 H1A H1B CONECT C8 3 C2 C5 O1 CONECT O1 2 C8 C9 CONECT C9 4 O1 C H9 H9A CONECT C 3 C9 O OXT CONECT O 1 C CONECT H6 1 C1 CONECT H6A 1 C1 CONECT H6B 1 C1 CONECT H5 1 C3 CONECT HN1 1 N CONECT HN1A 1 N CONECT H3 1 C6 CONECT H1 1 C7 CONECT H1A 1 C7 CONECT H1B 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET K0L 27 HETNAM K0L (4-amino-2,6-dimethylphenoxy)acetic acid FORMUL K0L C10 H13 N1 O3 RESIDUE K10 46 CONECT N1 3 C1 HN11 HN12 CONECT C1 3 N1 N2 C4 CONECT N2 2 C1 C2 CONECT C2 3 N2 N3 H2 CONECT N3 2 C2 C3 CONECT C3 3 N3 C4 N5 CONECT C4 3 C1 C3 C5 CONECT C5 3 C4 N4 C10 CONECT N4 2 C5 N5 CONECT N5 3 C3 N4 C6 CONECT C6 4 N5 C7 C8 C9 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT C10 4 C5 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C13 H181 H182 H183 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET K10 46 HETNAM K10 1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]P HETNAM 2 K10 YRIMIDIN-4-AMINE FORMUL K10 C18 H23 N5 RESIDUE K11 59 CONECT C38 4 N37 H38 H38A H38B CONECT N37 3 C38 C35 HN37 CONECT C35 3 N37 N30 N34 CONECT N30 2 C35 C31 CONECT N34 2 C35 C33 CONECT C33 3 N34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 N30 C32 C24 CONECT C24 3 C31 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 N28 H27 CONECT N28 2 C27 C29 CONECT C29 3 C24 N28 O36 CONECT O36 2 C29 C20 CONECT C20 3 O36 C21 C13 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C13 3 C20 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 C23 CONECT C23 3 C22 C14 N19 CONECT N19 3 C23 C12 HN19 CONECT C12 3 N19 N5 N4 CONECT N5 3 C12 C7 HN5 CONECT C7 3 N5 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C39 C10 CONECT C39 4 C9 F2 F3 F1 CONECT F2 1 C39 CONECT F3 1 C39 CONECT F1 1 C39 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C11 N4 CONECT N4 2 C12 C6 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT HN37 1 N37 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HN19 1 N19 CONECT HN5 1 N5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 END HET K11 59 HETNAM K11 N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}ox HETNAM 2 K11 y)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol- HETNAM 3 K11 2-amine FORMUL K11 C28 H20 F3 N7 O1 RESIDUE K12 45 CONECT P 4 O5' OP1 OP2 OP3 CONECT C1 4 C2 O5' H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 O3' H12 H12A CONECT O3' 2 C12 HO3' CONECT O5' 2 P C1 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H1A 1 C1 CONECT H11A 1 C11 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H2A 1 C2 CONECT H12A 1 C12 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT OP3 2 P HOP3 CONECT HO3' 1 O3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET K12 45 HETNAM K12 12-hydroxydodecyl dihydrogen phosphate FORMUL K12 C12 H27 O5 P1 RESIDUE K13 78 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET K13 78 HETNAM K13 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3- HETNAM 2 K13 {[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1- HETNAM 3 K13 benzyl-2-hydroxypropyl]carbamate FORMUL K13 C28 H39 N3 O7 S1 RESIDUE K14 80 CONECT C1 4 O1 H1 H1A H1B CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET K14 80 HETNAM K14 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1- HETNAM 2 K14 benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2- HETNAM 3 K14 methylbutyl]amino}propyl]carbamate FORMUL K14 C29 H40 N2 O8 S1 RESIDUE K15 65 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB H1 CONECT N 3 CA H2 H3 CONECT CB 4 CA CG H5 H6 CONECT CG 4 CB ND H7 H8 CONECT ND 3 CG CE C5' CONECT CE 4 ND C11 H10 H11 CONECT C11 4 CE C12 H12 H13 CONECT C12 4 C11 C13 H14 H15 CONECT C13 4 C12 C14 H16 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 C14 H20 H21 H22 CONECT C5' 4 ND C4' H23 H24 CONECT C4' 4 C5' O4' C3' H25 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H26 CONECT C2' 4 C1' O2' C3' H27 CONECT O2' 2 C2' H28 CONECT C3' 4 C4' C2' O3' H29 CONECT O3' 2 C3' H30 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H31 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H32 H33 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H34 CONECT N1 2 C6 C2 CONECT OXT 2 C H35 CONECT H1 1 CA CONECT H2 1 N CONECT H3 1 N CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CG CONECT H10 1 CE CONECT H11 1 CE CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C5' CONECT H24 1 C5' CONECT H25 1 C4' CONECT H26 1 C1' CONECT H27 1 C2' CONECT H28 1 O2' CONECT H29 1 C3' CONECT H30 1 O3' CONECT H31 1 C8 CONECT H32 1 N6 CONECT H33 1 N6 CONECT H34 1 C2 CONECT H35 1 OXT END HET K15 65 HETNAM K15 5'-{[(3S)-3-amino-3-carboxypropyl](hexyl)amino}-5'-deox HETNAM 2 K15 yadenosine FORMUL K15 C20 H33 N7 O5 RESIDUE K17 15 CONECT BR3 1 C3 CONECT C3 3 BR3 C2 C7 CONECT C2 3 C3 BR2 C1 CONECT BR2 1 C2 CONECT C7 3 C3 N8 C6 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N5 H9 CONECT N5 2 C9 C6 CONECT C6 3 C7 N5 C4 CONECT C4 3 C6 BR4 C1 CONECT BR4 1 C4 CONECT C1 3 C2 C4 BR1 CONECT BR1 1 C1 CONECT HN8 1 N8 CONECT H9 1 C9 END HET K17 15 HETNAM K17 4,5,6,7-TETRABROMO-BENZIMIDAZOLE FORMUL K17 C7 H2 Br4 N2 RESIDUE K19 78 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET K19 78 HETNAM K19 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3- HETNAM 2 K19 {(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]ami HETNAM 3 K19 no}-1-benzyl-2-hydroxypropyl]carbamate FORMUL K19 C29 H37 N3 O7 S2 RESIDUE K1R 32 CONECT N1 3 CA1 H1N1 H1N2 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O11 O12 CONECT O11 2 C1 H11 CONECT O12 1 C1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 SAG HG11 HG12 CONECT OE1 1 SAG CONECT N2 3 CA2 H2N1 H2N2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 O21 CONECT SAG 3 CG1 OE1 NAF CONECT NAF 3 SAG SG2 HA CONECT O2 1 C2 CONECT O21 2 C2 HO' CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 NAF CB2 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT HA1 1 CA1 CONECT H11 1 O11 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT HA2 1 CA2 CONECT HA 1 NAF CONECT HO' 1 O21 CONECT HB21 1 CB2 CONECT HB22 1 CB2 END HET K1R 32 HETSYN K1R N-THIOSULFOXIMIDE HETNAM K1R (2S)-2-AMINO-4-[({[(2R)-2-AMINO-2-CARBOXYETHYL]THIO}AMI HETNAM 2 K1R NO)SULFINYL]BUTANOIC ACID FORMUL K1R C7 H15 N3 O5 S2 RESIDUE K1T 54 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT C4 4 C2 C5 H4 H4A CONECT C5 4 C4 C7 C20 H5 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 C17 CONECT C10 3 C9 C11 O16 CONECT C11 3 C10 C12 O14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O14 2 C11 C15 CONECT C15 4 O14 O16 H15 H15A CONECT O16 2 C10 C15 CONECT C17 3 C9 O18 O19 CONECT O18 2 C17 HO18 CONECT O19 1 C17 CONECT C20 4 C5 N21 H20 H20A CONECT N21 3 C20 C22 HN21 CONECT C22 3 N21 O23 C24 CONECT O23 1 C22 CONECT C24 4 C22 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 N27 H26 H26A CONECT N27 3 C26 HN27 HN2A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO18 1 O18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN21 1 N21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN27 1 N27 CONECT HN2A 1 N27 END HET K1T 54 HETNAM K1T 5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpent HETNAM 2 K1T yl]-1,3-benzodioxole-4-carboxylic acid FORMUL K1T C19 H28 N2 O5 RESIDUE K20 79 CONECT C1 4 O1 O2 H1 H1A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT O2 2 C1 C3 CONECT C3 3 C2 O2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET K20 79 HETNAM K20 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3- HETNAM 2 K20 {(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amin HETNAM 3 K20 o}-1-benzyl-2-hydroxypropyl]carbamate FORMUL K20 C29 H38 N2 O9 S1 RESIDUE K21 62 CONECT C1 3 C2 C6 O58 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 S14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 C3 N11 H101 H102 CONECT N11 3 C10 C12 C21 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 S14 H131 H132 CONECT S14 2 C4 C13 CONECT C21 3 N11 C22 O23 CONECT C22 4 C21 C24 H221 H222 CONECT O23 1 C21 CONECT C24 4 C22 N27 H241 H242 CONECT N27 3 C24 C30 C34 CONECT C30 4 N27 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 C43 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 N27 C33 H341 H342 CONECT C43 4 C32 C52 H431 H432 CONECT C45 3 C48 C52 H45 CONECT C48 3 C45 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C43 C45 C51 CONECT O58 2 C1 C59 CONECT C59 4 O58 H591 H592 H593 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H45 1 C45 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 END HET K21 62 HETSYN K21 K201 HETNAM K21 4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3, HETNAM 2 K21 4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE FORMUL K21 C25 H32 N2 O2 S1 RESIDUE K22 16 CONECT BR1 1 C5 CONECT C5 3 BR1 C2 C7 CONECT C2 3 C5 BR2 C3 CONECT BR2 1 C2 CONECT C7 3 C5 N14 C8 CONECT N14 3 C7 C13 H14 CONECT C13 3 N14 S10 N6 CONECT S10 1 C13 CONECT N6 3 C13 C8 H6 CONECT C8 3 C7 N6 C4 CONECT C4 3 C8 BR4 C3 CONECT BR4 1 C4 CONECT C3 3 C2 C4 BR3 CONECT BR3 1 C3 CONECT H6 1 N6 CONECT H14 1 N14 END HET K22 16 HETNAM K22 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-THIONE FORMUL K22 C7 H2 Br4 N2 S1 RESIDUE K23 49 CONECT C1 3 CL2 C3 C7 CONECT CL2 1 C1 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C5 C7 N8 CONECT C7 3 C1 C6 H7 CONECT N8 3 C6 C9 HN8 CONECT C9 3 N8 C10 C13 CONECT C10 3 C9 O11 O12 CONECT O11 2 C10 HO11 CONECT O12 1 C10 CONECT C13 3 C5 C9 C14 CONECT C14 3 C13 C15 N24 CONECT C15 3 C14 C16 N22 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N22 2 C15 C23 CONECT C23 3 N22 N24 H23 CONECT N24 3 C14 C23 C25 CONECT C25 4 N24 C26 H25 H25A CONECT C26 3 C25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 CL30 C31 CONECT CL30 1 C29 CONECT C31 3 C29 C32 H31 CONECT C32 3 C26 C31 H32 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT HO11 1 O11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 END HET K23 49 HETNAM K23 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-y HETNAM 2 K23 l]-1H-indole-2-carboxylic acid FORMUL K23 C25 H17 Cl2 N3 O2 RESIDUE K25 23 CONECT C2 3 C3 C5 BR1 CONECT C3 3 C2 C4 BR9 CONECT C4 3 C3 C8 BR10 CONECT C5 3 C2 C7 BR11 CONECT N6 3 C8 C13 HN6 CONECT C7 3 C5 C8 N14 CONECT C8 3 C4 N6 C7 CONECT C13 3 N6 N14 N15 CONECT N14 2 C7 C13 CONECT N15 3 C13 C16 C17 CONECT C16 4 N15 H161 H162 H163 CONECT C17 4 N15 H171 H172 H173 CONECT BR1 1 C2 CONECT BR9 1 C3 CONECT BR10 1 C4 CONECT BR11 1 C5 CONECT HN6 1 N6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET K25 23 HETSYN K25 DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMI HETSYN 2 K25 NE HETNAM K25 4,5,6,7-TETRABROMO-N,N-DIMETHYL-1H-BENZIMIDAZOL-2-AMINE FORMUL K25 C9 H7 Br4 N3 RESIDUE K26 71 CONECT CAR 3 CAN CBF HAR CONECT CAN 3 CAR CBD HAN CONECT CBD 3 CAN OAI CAO CONECT OAI 2 CBD HAI CONECT CAO 3 CBD CAS HAO CONECT CAS 3 CAO CBF HAS CONECT CBF 3 CAR CAS CAV CONECT CAV 4 CBF CBI HAV1 HAV2 CONECT CBI 4 CAV PBK NAY HBI CONECT PBK 4 CBI OAJ OAK OAG CONECT OAJ 2 PBK HAJ CONECT OAK 2 PBK HAK CONECT OAG 1 PBK CONECT NAY 3 CBI C HAY CONECT C 3 NAY O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA CBB H CONECT CBB 3 N OAF CBJ CONECT OAF 1 CBB CONECT CBJ 4 CBB CBG NAX HBJ CONECT CBG 4 CBJ CAC CAT HBG CONECT CAC 4 CBG HAC1 HAC2 HAC3 CONECT CAT 4 CBG CAA HAT1 HAT2 CONECT CAA 4 CAT HAA1 HAA2 HAA3 CONECT NAX 3 CBJ CAZ HAX CONECT CAZ 3 NAX CAB OAD CONECT CAB 4 CAZ HAB1 HAB2 HAB3 CONECT OAD 1 CAZ CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT HAR 1 CAR CONECT HAN 1 CAN CONECT HAI 1 OAI CONECT HAO 1 CAO CONECT HAS 1 CAS CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HBI 1 CBI CONECT HAY 1 NAY CONECT HAJ 1 OAJ CONECT HAK 1 OAK CONECT HA 1 CA CONECT H 1 N CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HBJ 1 CBJ CONECT HBG 1 CBG CONECT HAX 1 NAX CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HH 1 OH CONECT HE2 1 CE2 END HET K26 71 HETNAM K26 N-ACETYL-L-ILE-L-TYR-(R)-1-AMINO-2-(4-HYDROXYPHENYL)ETH HETNAM 2 K26 YLPHOSPHONIC ACID FORMUL K26 C25 H34 N3 O8 P1 RESIDUE K27 39 CONECT C1 4 N2 C2 H11C H12C CONECT C5A 3 C8 C4 C6 CONECT O10 2 N9 H10 CONECT N9 2 O10 C8 CONECT C8 3 C5A N9 H8 CONECT C4 3 C5A C3 H4 CONECT C3 3 C4 N2 H3 CONECT N2 3 C1 C3 C7 CONECT C7 3 N2 C6 H7 CONECT C6 3 C5A C7 H6 CONECT C2 4 C1 C5 H21C H22C CONECT C5 4 C2 N8 H51C H52C CONECT N8 3 C5 C9 C13 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 HA CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 N8 C12 H13 CONECT C14 3 C11 N15 O3 CONECT N15 3 C14 H151 H152 CONECT O3 1 C14 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 O10 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H9 1 C9 CONECT H13 1 C13 CONECT HA 1 C10 CONECT H12 1 C12 CONECT H151 1 N15 CONECT H152 1 N15 END HET K27 39 HETNAM K27 4-carbamoyl-1-(3-{4-[(E)-(hydroxyimino)methyl]pyridiniu HETNAM 2 K27 m-1-yl}propyl)pyridinium FORMUL K27 C15 H18 N4 O2 2+ RESIDUE K2A 80 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET K2A 80 HETNAM K2A (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1- HETNAM 2 K2A benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl} HETNAM 3 K2A [(2S)-2-methylbutyl]amino)propyl]carbamate FORMUL K2A C29 H40 N2 O8 S1 RESIDUE K2B 72 CONECT C1 4 C2 C10 H11C H12C CONECT C2 4 C1 C3 H21C H22C CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C27 C26 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT O1 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H4 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET K2B 72 HETNAM K2B (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE FORMUL K2B C27 H44 O1 RESIDUE K2C 37 CONECT C7 4 N6 C22 H71 H72 CONECT N6 3 C7 C5 HN6 CONECT C22 3 C7 C21 C23 CONECT C21 3 C22 C18 C20 CONECT C18 3 C21 N12 C17 CONECT N12 3 C18 C19 HN12 CONECT C19 3 N12 C20 C11 CONECT C20 3 C21 C19 C8 CONECT C8 3 C20 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C19 C10 H11 CONECT O24 1 C5 CONECT C5 3 N6 O24 C23 CONECT C23 3 C22 C5 C16 CONECT C16 3 C23 C17 C15 CONECT C17 3 C18 C16 N13 CONECT N13 3 C17 C14 HN13 CONECT C14 3 N13 C15 C1 CONECT C15 3 C16 C14 C4 CONECT C4 3 C15 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C14 C2 H1 CONECT H71 1 C7 CONECT HN12 1 N12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN6 1 N6 CONECT H72 1 C7 END HET K2C 37 HETNAM K2C 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carb HETNAM 2 K2C azol-5-one FORMUL K2C C20 H13 N3 O1 RESIDUE K2D 83 CONECT C1 4 O1 H1 H1A H1B CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C20 H14 H14A CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C20 4 C14 H20 H20A H20B CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET K2D 83 HETNAM K2D (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1- HETNAM 2 K2D benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amin HETNAM 3 K2D o}-2-hydroxypropyl]carbamate FORMUL K2D C30 H42 N2 O8 S1 RESIDUE K2E 82 CONECT C1 4 O1 O2 H1 H1A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT O2 2 C1 C3 CONECT C3 3 C2 O2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C20 H14 H14A CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT C20 4 C14 H20 H20A H20B CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET K2E 82 HETNAM K2E (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3- HETNAM 2 K2E [(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-b HETNAM 3 K2E enzyl-2-hydroxypropyl}carbamate FORMUL K2E C30 H40 N2 O9 S1 RESIDUE K2N 43 CONECT CAA 4 CAK HAA HAAA H3 CONECT CAB 4 CAX HAB HABA HABB CONECT NAC 3 CAT HNAC HNAA CONECT OAD 1 CAQ CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAS HAH CONECT CAI 3 CAG CAS HAI CONECT CAJ 3 CAU CAV HAJ CONECT CAK 4 CAA OAP HAK H19 CONECT NAL 2 CAR CAW CONECT NAM 2 CAT CAU CONECT NAN 3 CAQ CAU HNAN CONECT NAO 3 CAV CAX HNAO CONECT OAP 2 CAK CAQ CONECT CAQ 3 OAD NAN OAP CONECT CAR 3 NAL CAS CAX CONECT CAS 3 CAH CAI CAR CONECT CAT 3 NAC NAM CAW CONECT CAU 3 CAJ NAM NAN CONECT CAV 3 CAJ NAO CAW CONECT CAW 3 NAL CAT CAV CONECT CAX 4 CAB NAO CAR HAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT H3 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HNAN 1 NAN CONECT HNAO 1 NAO CONECT HAX 1 CAX CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT H19 1 CAK END HET K2N 43 HETNAM K2N ethyl [(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido HETNAM 2 K2N [3,4-b]pyrazin-7-yl]carbamate FORMUL K2N C17 H19 N5 O2 RESIDUE K2Q 27 CONECT OAA 1 CAK CONECT CAK 3 OAA OAB CAL CONECT OAB 2 CAK HAB CONECT CAL 3 CAK CAI CAG CONECT CAI 4 CAL CAN HAI1 HAI2 CONECT CAG 3 CAL CAO HAG CONECT CAO 4 CAG OAD CAF CAM CONECT OAD 2 CAO HAD CONECT CAF 3 CAO CAE HAF CONECT CAE 3 CAF CAH HAE CONECT CAH 4 CAE OAJ HAH1 HAH2 CONECT OAJ 2 CAH CAN CONECT CAN 4 CAI OAJ CAM HAN CONECT CAM 4 CAO CAN OAC HAM CONECT OAC 2 CAM HAC CONECT HAB 1 OAB CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAG 1 CAG CONECT HAN 1 CAN CONECT HAD 1 OAD CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAM 1 CAM CONECT HAC 1 OAC END HET K2Q 27 HETNAM K2Q (1R,6R,10S)-6,10-dihydroxy-2-oxabicyclo[4.3.1]deca-4(Z) HETNAM 2 K2Q ,7-diene-8-carboxylic acid FORMUL K2Q C10 H12 O5 RESIDUE K2Z 82 CONECT CAU 4 CAS NBL HAU HAUA CONECT CAS 4 CAU NBK HAS HASA CONECT NBK 3 CAS CAE CAT CONECT CAE 4 NBK HAE HAEA HAEB CONECT CAT 4 NBK CAV HAT HATA CONECT CAV 4 CAT NBL HAV HAVA CONECT NBL 3 CAU CAV CAR CONECT CAR 4 NBL CAP HAR HARA CONECT CAP 4 CAR CAQ HAP HAPA CONECT CAQ 4 CAP NAY HAQ HAQA CONECT NAY 3 CAQ CBF HNAY CONECT CBF 3 NAY OAH CBM CONECT OAH 1 CBF CONECT CBM 4 CBF OAI CBJ HBM CONECT OAI 2 CBM HOAI CONECT CBJ 4 CBM CAO NBA HBJ CONECT CAO 4 CBJ CAA HAO HAOA CONECT CAA 4 CAO HAA HAAA HAAB CONECT NBA 3 CBJ C HNBA CONECT C 3 NBA O CA CONECT O 1 C CONECT CA 4 C CB N HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD2 HD2A HD2B CONECT CD1 4 CG HD1 HD1A HD1B CONECT N 3 CA CBD HN CONECT CBD 3 N OAF OBB CONECT OAF 1 CBD CONECT OBB 2 CBD CAW CONECT CAW 4 OBB CBG HAW HAWA CONECT CBG 3 CAW CAM CAN CONECT CAM 3 CBG CAK HAM CONECT CAK 3 CAM CAJ HAK CONECT CAJ 3 CAK CAL HAJ CONECT CAL 3 CAJ CAN HAL CONECT CAN 3 CBG CAL HAN CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAY 1 NAY CONECT HBM 1 CBM CONECT HOAI 1 OAI CONECT HBJ 1 CBJ CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNBA 1 NBA CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HN 1 N CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAN 1 CAN END HET K2Z 82 HETNAM K2Z benzyl [(1S)-1-{[(1S,2S)-1-ethyl-2-hydroxy-3-{[3-(4-met HETNAM 2 K2Z hylpiperazin-1-yl)propyl]amino}-3-oxopropyl]carbamoyl}- HETNAM 3 K2Z 3-methylbutyl]carbamate FORMUL K2Z C27 H45 N5 O5 RESIDUE K30 61 CONECT C28 4 N25 H28 H28A H28B CONECT C22 4 N11 H22 H22A H22B CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C19 3 C18 C20 H19 CONECT C16 3 C17 C15 H16 CONECT C20 3 C19 C15 H20 CONECT C7 3 C6 C8 H7 CONECT C6 3 C7 C5 H6 CONECT C9 3 C8 C4 H9 CONECT C27 4 C26 C12 H27 H27A CONECT C26 4 C27 N25 H26 H26A CONECT C2 3 C3 C1 H2 CONECT C24 4 C23 N25 H24 H24A CONECT C 4 C3 N H HA CONECT C14 4 C1 O21 H14 H14A CONECT C15 3 C16 C20 C1 CONECT C8 3 C7 C9 F13 CONECT C5 3 C6 C4 F CONECT C4 3 C9 C5 C3 CONECT C12 4 C27 C23 N11 H12 CONECT C3 3 C2 C C4 CONECT C23 4 C24 C12 F29 H23 CONECT C10 3 N N11 O CONECT C1 4 C2 C14 C15 N CONECT N25 3 C28 C26 C24 CONECT N 3 C C10 C1 CONECT N11 3 C22 C12 C10 CONECT O21 2 C14 HO21 CONECT O 1 C10 CONECT F13 1 C8 CONECT F 1 C5 CONECT F29 1 C23 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H 1 C CONECT HA 1 C CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H12 1 C12 CONECT H23 1 C23 CONECT HO21 1 O21 CONECT H2 1 C2 END HET K30 61 HETNAM K30 (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methy HETNAM 2 K30 lpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2, HETNAM 3 K30 5-dihydro-1H-pyrrole-1-carboxamide FORMUL K30 C25 H28 F3 N3 O2 RESIDUE K32 16 CONECT BR1 1 C5 CONECT C5 3 BR1 C2 C7 CONECT C2 3 C5 BR2 C3 CONECT BR2 1 C2 CONECT C7 3 C5 N14 C8 CONECT N14 3 C7 C13 H14 CONECT C13 3 N14 O10 N6 CONECT O10 1 C13 CONECT N6 3 C13 C8 H6 CONECT C8 3 C7 N6 C4 CONECT C4 3 C8 BR3 C3 CONECT BR3 1 C4 CONECT C3 3 C2 C4 BR4 CONECT BR4 1 C3 CONECT H14 1 N14 CONECT H6 1 N6 END HET K32 16 HETNAM K32 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE FORMUL K32 C7 H2 Br4 N2 O1 RESIDUE K36 64 CONECT C7 4 O8 C1 H1 H2 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N11 CONECT O10 1 C9 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H3 CONECT C3 3 C2 C4 H18 CONECT C4 3 C3 C5 H28 CONECT C5 3 C4 C6 H29 CONECT C6 3 C1 C5 H30 CONECT N11 3 C9 C12 H4 CONECT C12 4 N11 C17 C13 H5 CONECT C17 3 C12 O18 N19 CONECT O18 1 C17 CONECT C13 4 C12 C14 H6 H7 CONECT C14 4 C13 C15 C16 H8 CONECT C15 4 C14 H9 H10 H11 CONECT C16 4 C14 H12 H13 H14 CONECT N19 3 C17 C20 H15 CONECT C20 4 N19 C21 C24 H16 CONECT C21 4 C20 O22 S1 H17 CONECT O22 2 C21 H19 CONECT C24 4 C20 C25 H20 H21 CONECT C25 4 C24 C26 C29 H22 CONECT C26 4 C25 C27 H23 H24 CONECT C27 4 C26 N28 H25 H26 CONECT N28 3 C27 C29 H27 CONECT C29 3 C25 N28 O30 CONECT O30 1 C29 CONECT S1 4 C21 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 H31 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C2 CONECT H18 1 C3 CONECT H28 1 C4 CONECT H29 1 C5 CONECT H30 1 C6 CONECT H4 1 N11 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 N19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H19 1 O22 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 N28 CONECT H31 1 O3 END HET K36 64 HETNAM K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-h HETNAM 2 K36 ydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic HETNAM 3 K36 acid FORMUL K36 C21 H31 N3 O8 S1 RESIDUE K37 19 CONECT C1 3 C2 C4 BR11 CONECT C2 3 C1 C3 BR12 CONECT C3 3 C2 C7 BR13 CONECT C4 3 C1 C6 BR10 CONECT N5 3 C6 C9 HN5 CONECT C6 3 C4 N5 C7 CONECT C7 3 C3 C6 N8 CONECT N8 2 C7 C9 CONECT C9 3 N5 N8 S CONECT S 2 C9 C11 CONECT C11 4 S H111 H112 H113 CONECT BR10 1 C4 CONECT BR11 1 C1 CONECT BR12 1 C2 CONECT BR13 1 C3 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET K37 19 HETSYN K37 S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE HETNAM K37 4,5,6,7-TETRABROMO-2-(METHYLSULFANYL)-1H-BENZIMIDAZOLE FORMUL K37 C8 H4 Br4 N2 S1 RESIDUE K3G 53 CONECT P1 4 O37 O38 O39 O40 CONECT O1 1 MO1 CONECT O2 1 MO2 CONECT O3 1 MO3 CONECT O4 1 MO4 CONECT O5 1 MO5 CONECT O6 1 MO6 CONECT O7 1 MO7 CONECT O8 1 MO8 CONECT O9 1 MO9 CONECT O10 1 MO10 CONECT O11 1 MO11 CONECT O12 1 MO12 CONECT O13 2 MO1 MO2 CONECT O14 2 MO1 MO3 CONECT O15 2 MO1 MO4 CONECT O16 2 MO1 MO5 CONECT O17 2 MO2 MO5 CONECT O18 2 MO2 MO6 CONECT O19 2 MO3 MO6 CONECT O20 2 MO3 MO4 CONECT O21 2 MO4 MO7 CONECT O22 2 MO5 MO7 CONECT O23 2 MO2 MO8 CONECT O24 2 MO3 MO9 CONECT O25 2 MO4 MO10 CONECT O26 2 MO5 MO11 CONECT O27 2 MO8 MO11 CONECT O28 2 MO6 MO8 CONECT O29 2 MO6 MO9 CONECT O30 2 MO9 MO10 CONECT O31 2 MO7 MO10 CONECT O32 2 MO7 MO11 CONECT O33 2 MO8 MO12 CONECT O34 2 MO9 MO12 CONECT O35 2 MO10 MO12 CONECT O36 2 MO11 MO12 CONECT O37 2 MO1 P1 CONECT O38 2 MO8 P1 CONECT O39 2 MO5 P1 CONECT O40 2 MO10 P1 END HET K3G 53 HETNAM K3G Phosphomolybdate keggin FORMUL K3G Mo12 O40 P1 1+ RESIDUE K44 24 CONECT C1 3 C2 C4 BR11 CONECT C2 3 C1 C3 BR12 CONECT C3 3 C2 C7 BR13 CONECT C4 3 C1 C6 BR10 CONECT N5 2 C6 C9 CONECT C6 3 C4 N5 C7 CONECT C7 3 C3 C6 N8 CONECT N8 3 C7 C9 C12 CONECT C9 3 N5 N8 N10 CONECT N10 3 C9 C11 C14 CONECT C11 4 N10 H111 H112 H113 CONECT C12 4 N8 C14 H121 H122 CONECT C14 4 N10 C12 H141 H142 CONECT BR10 1 C4 CONECT BR11 1 C1 CONECT BR12 1 C2 CONECT BR13 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 END HET K44 24 HETSYN K44 N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMI HETSYN 2 K44 DAZOLE HETNAM K44 5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1,2- HETNAM 2 K44 A]BENZIMIDAZOLE FORMUL K44 C10 H7 Br4 N3 RESIDUE K4E 55 CONECT N1 3 C1 C8 H1 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 O1 CONECT O1 2 C6 C7 CONECT C7 4 O1 H5 H6 H7 CONECT CL1 1 C3 CONECT C8 4 N1 C9 H8 H9 CONECT C9 3 C8 O2 N2 CONECT O2 1 C9 CONECT N2 3 C9 C10 H10 CONECT C10 4 N2 C11 C13 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C11 C15 H14 H15 CONECT C13 4 C10 C14 H16 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 C12 C14 N3 H20 CONECT N3 3 C15 C16 C18 CONECT C16 3 N3 O3 N4 CONECT O3 1 C16 CONECT N4 3 C16 C17 H21 CONECT C17 3 N4 C18 C22 CONECT C18 3 N3 C17 C19 CONECT C19 3 C18 C20 H22 CONECT C20 3 C19 C21 H23 CONECT C21 3 C20 C22 H24 CONECT C22 3 C17 C21 H25 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 N2 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 N4 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C22 END HET K4E 55 HETNAM K4E N~2~-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-d HETNAM 2 K4E ihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide FORMUL K4E C22 H25 Cl1 N4 O3 RESIDUE K4F 56 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 N1 H6 CONECT C8 4 C7 C9 C10 O1 CONECT C9 4 C8 H7 H8 H9 CONECT C10 4 C8 H10 H11 H12 CONECT O1 2 C8 C11 CONECT C11 3 O1 O2 N1 CONECT O2 1 C11 CONECT N1 3 C7 C11 C12 CONECT C12 3 N1 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C17 H14 CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C14 C16 C18 CONECT C18 3 C17 O3 N2 CONECT O3 1 C18 CONECT N2 3 C18 C19 H17 CONECT C19 3 N2 C20 C23 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C24 H20 CONECT C23 3 C19 C24 N3 CONECT C24 3 C22 C23 C25 CONECT C25 3 C24 C26 H21 CONECT C26 3 C25 C27 H22 CONECT C27 3 C26 N3 H23 CONECT N3 2 C23 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 N2 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C27 END HET K4F 56 HETNAM K4F 4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl HETNAM 2 K4F ]-N-(quinolin-8-yl)benzamide FORMUL K4F C27 H23 N3 O3 RESIDUE K51 43 CONECT N4 1 C13 CONECT C13 2 N4 C10 CONECT C10 3 C13 C11 C9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C12 C8 C5 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C5 3 C7 C6 N2 CONECT C6 3 C5 N3 H6 CONECT N3 2 C6 C1 CONECT C1 3 N3 C2 N2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 N5 CONECT N1 2 C4 N2 CONECT N2 3 C5 C1 N1 CONECT N5 3 C4 C14 HN5 CONECT C14 4 N5 C15 C16 H14 CONECT C15 4 C14 O1 H151 H152 CONECT O1 2 C15 HO1 CONECT C16 4 C14 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET K51 43 HETNAM K51 4-(6-{[(1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}IMID HETNAM 2 K51 AZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE FORMUL K51 C18 H19 N5 O1 RESIDUE K53 79 CONECT C2 3 C3 C7 O19 CONECT C3 3 C2 C4 O29 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 O19 O29 H18 H18A CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT O19 2 C2 C18 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C29 CONECT O22 1 C21 CONECT N24 3 C25 C26 C43 CONECT C25 4 N24 C29 H25 H25A CONECT C26 3 N24 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 C29 CONECT C29 4 C21 C25 O28 H29 CONECT O29 2 C3 C18 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 O46 CONECT C43 3 N24 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT O46 2 C42 HO46 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H45 1 C45 CONECT HO46 1 O46 END HET K53 79 HETSYN K53 (5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-met HETSYN 2 K53 hylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-3-(2 HETSYN 3 K53 -hydroxyphenyl)-2-oxooxazolidine-5-carboxamide HETNAM K53 (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-met HETNAM 2 K53 hylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-(2-hydroxy HETNAM 3 K53 phenyl)-2-oxo-1,3-oxazolidine-5-carboxamide FORMUL K53 C31 H35 N3 O9 S1 RESIDUE K54 80 CONECT C1 3 N1 S1 H1 CONECT F1 1 C46 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT F2 1 C46 CONECT C3 3 S1 C2 C4 CONECT F3 1 C46 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C29 CONECT O22 1 C21 CONECT N24 3 C25 C26 C43 CONECT C25 4 N24 C29 H25 H25A CONECT C26 3 N24 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 C29 CONECT C29 4 C21 C25 O28 H29 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 C46 CONECT C43 3 N24 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT C46 4 F1 F2 F3 C42 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H45 1 C45 END HET K54 80 HETSYN K54 (5S)-N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(2-methylp HETSYN 2 K54 ropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3- HETSYN 3 K54 [2-(trifluoromethyl)phenyl]oxazolidine-5-carboxamide HETNAM K54 (5S)-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-me HETNAM 2 K54 thylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[2- HETNAM 3 K54 (trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide FORMUL K54 C32 H33 F3 N4 O6 S2 RESIDUE K55 60 CONECT O25 2 C1 HO25 CONECT O26 1 C1 CONECT C1 3 O25 O26 C2 CONECT C2 4 C1 C3 C5 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C2 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 C10 O33 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O33 2 C9 C21 CONECT C21 4 O33 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT C12 4 C8 N27 H12 H12A CONECT N27 3 C12 C13 HN27 CONECT C13 3 N27 O28 C14 CONECT O28 1 C13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 F29 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C17 F30 F31 F32 CONECT F29 1 C15 CONECT F30 1 C20 CONECT F31 1 C20 CONECT F32 1 C20 CONECT HO25 1 O25 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN27 1 N27 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 END HET K55 60 HETSYN K55 (S)-2-{4-butoxy-3-[(2-fluoro-4-trifluoromethylbenzoylam HETSYN 2 K55 ino)methyl]benzyl} butyric acid HETNAM K55 (2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phen HETNAM 2 K55 yl]carbonyl}amino)methyl]benzyl}butanoic acid FORMUL K55 C24 H27 F4 N1 O4 RESIDUE K57 74 CONECT C1 3 C2 C6 H36 CONECT C2 3 C1 C3 H37 CONECT C3 3 C2 C4 H38 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 O33 CONECT C7 4 C5 H32 H33 H34 CONECT C8 3 C4 O34 N9 CONECT O33 2 C6 H35 CONECT O34 1 C8 CONECT C13 3 O26 C12 N14 CONECT N9 3 C8 C10 H31 CONECT O26 1 C13 CONECT C12 4 C13 C10 O25 H22 CONECT C19 3 C11 C20 C24 CONECT C11 4 C19 C10 H24 H25 CONECT C22 3 C21 C23 H28 CONECT C10 4 N9 C12 C11 H23 CONECT O25 2 C12 H21 CONECT C20 3 C19 C21 H30 CONECT C24 3 C19 C23 H26 CONECT C21 3 C22 C20 H29 CONECT C23 3 C22 C24 H27 CONECT C29 3 O32 C15 N30 CONECT N14 3 C13 C15 C18 CONECT O32 1 C29 CONECT C15 4 C29 N14 C16 H11 CONECT C16 4 C15 C27 C28 S17 CONECT C18 4 N14 S17 H19 H20 CONECT C27 4 C16 H13 H14 H15 CONECT C28 4 C16 H16 H17 H18 CONECT S17 2 C16 C18 CONECT N30 3 C29 C31 H10 CONECT C31 4 N30 C35 C67 C71 CONECT C35 4 C31 H7 H8 H9 CONECT C67 4 C31 H1 H2 H3 CONECT C71 4 C31 H4 H5 H6 CONECT H36 1 C1 CONECT H37 1 C2 CONECT H38 1 C3 CONECT H32 1 C7 CONECT H33 1 C7 CONECT H34 1 C7 CONECT H35 1 O33 CONECT H31 1 N9 CONECT H22 1 C12 CONECT H24 1 C11 CONECT H25 1 C11 CONECT H28 1 C22 CONECT H23 1 C10 CONECT H21 1 O25 CONECT H30 1 C20 CONECT H26 1 C24 CONECT H29 1 C21 CONECT H27 1 C23 CONECT H11 1 C15 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H10 1 N30 CONECT H7 1 C35 CONECT H8 1 C35 CONECT H9 1 C35 CONECT H1 1 C67 CONECT H2 1 C67 CONECT H3 1 C67 CONECT H4 1 C71 CONECT H5 1 C71 CONECT H6 1 C71 END HET K57 74 HETSYN K57 KNI-577 HETNAM K57 (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2- HETNAM 2 K57 methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3 HETNAM 3 K57 -thiazolidine-4-carboxamide FORMUL K57 C28 H37 N3 O5 S1 RESIDUE K5E 35 CONECT S 1 C8 CONECT C1 3 O1 C2 C6 CONECT N1 3 C7 C8 HN1 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C8 C9 H15 CONECT O2 2 C11 HO2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 N1 C5 C10 H7 CONECT C8 3 S N1 N2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C7 C9 C11 CONECT C11 4 O2 C10 C12 H16 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C9 C13 H14 H14A CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 N2 CONECT H16 1 C11 END HET K5E 35 HETNAM K5E (4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexah HETNAM 2 K5E ydroquinazoline-2(1H)-thione FORMUL K5E C14 H16 N2 O2 S1 RESIDUE K5Q 49 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C6 C8 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C4 C11 H6 CONECT C7 3 C3 C10 C13 CONECT C8 3 C4 C9 C15 CONECT C9 3 C8 C12 C16 CONECT C10 3 C5 C7 C18 CONECT C11 3 C6 C12 O29 CONECT C12 3 C9 C11 O28 CONECT C13 3 C7 C14 C15 CONECT C14 3 C13 C18 N23 CONECT C15 3 C8 C13 H15 CONECT C16 3 C9 O24 O26 CONECT C17 3 C21 O25 O27 CONECT C18 4 C10 C14 H181 H182 CONECT C19 4 C20 O28 H191 H192 CONECT C20 4 C19 C22 O29 H20 CONECT C21 4 C17 C22 H211 H212 CONECT C22 4 C20 C21 H221 H222 CONECT N23 2 C14 O30 CONECT O24 2 C16 H24 CONECT O25 1 C17 CONECT O26 1 C16 CONECT O27 2 C17 H27 CONECT O28 2 C12 C19 CONECT O29 2 C11 C20 CONECT O30 2 N23 H30 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H24 1 O24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H27 1 O27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H30 1 O30 END HET K5Q 49 HETNAM K5Q (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]met HETNAM 2 K5Q hyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodio HETNAM 3 K5Q xine-5-carboxylic acid FORMUL K5Q C22 H19 N1 O7 RESIDUE K60 81 CONECT O10 1 S8 CONECT S8 4 O10 O9 C5 N11 CONECT O9 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 O29 CONECT C2 3 C3 O19 C7 CONECT O19 2 C2 C18 CONECT C18 4 O19 O29 H18 H18A CONECT O29 2 C3 C18 CONECT C7 3 C2 C6 H7 CONECT C6 3 C5 C7 H6 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 C32 N20 H19 CONECT C32 4 C19 C38 H32 H32A CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C29 CONECT O22 1 C21 CONECT C29 4 C21 O28 C25 H29 CONECT O28 2 C29 C26 CONECT C26 3 O28 O27 N24 CONECT O27 1 C26 CONECT C25 4 C29 N24 H25 H25A CONECT N24 3 C26 C25 C43 CONECT C43 3 N24 C44 C42 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C40 H45 CONECT C40 3 C45 C41 H40 CONECT C42 3 C43 C41 H42 CONECT C41 3 C40 C42 C46 CONECT C46 4 C41 F1 F2 F3 CONECT F1 1 C46 CONECT F2 1 C46 CONECT F3 1 C46 CONECT H4 1 C4 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HN20 1 N20 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H40 1 C40 CONECT H42 1 C42 END HET K60 81 HETSYN K60 (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-met HETSYN 2 K60 hylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[3-( HETSYN 3 K60 trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide HETNAM K60 5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-meth HETNAM 2 K60 ylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo HETNAM 3 K60 -3-[3-(trifluoromethyl)phenyl]-5-oxazolidinecarboxamide FORMUL K60 C32 H34 F3 N3 O8 S1 RESIDUE K62 83 CONECT O45 1 C46 CONECT C46 3 O45 C47 C41 CONECT C47 4 C46 H47 H47A H47B CONECT C41 3 C46 C40 C42 CONECT C40 3 C41 C45 H40 CONECT C45 3 C40 C44 H45 CONECT C44 3 C45 C43 H44 CONECT C42 3 C41 C43 H42 CONECT C43 3 C44 C42 N24 CONECT N24 3 C43 C26 C25 CONECT C26 3 N24 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 C29 CONECT C25 4 N24 C29 H25 H25A CONECT C29 4 O28 C25 C21 H29 CONECT C21 3 C29 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H32 H32A CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H16 H16A CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C15 C14 H13 CONECT C15 4 C13 H15 H15A H15B CONECT C14 4 C13 H14 H14A H14B CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 O29 C2 CONECT O29 2 C3 C18 CONECT C2 3 C7 C3 O19 CONECT O19 2 C2 C18 CONECT C18 4 O29 O19 H18 H18A CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H40 1 C40 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H42 1 C42 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H18 1 C18 CONECT H18A 1 C18 END HET K62 83 HETSYN K62 (5S)-3-(3-acetylphenyl)-N-{(1S,2R)-3-[(1,3-benzodioxol- HETSYN 2 K62 5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxyp HETSYN 3 K62 ropyl}-2-oxo-1,3-oxazolidine-5-carboxamide HETNAM K62 (5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[(1,3-benzodioxol- HETNAM 2 K62 5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenyl HETNAM 3 K62 methyl)propyl]-2-oxo-5-oxazolidinecarboxamide FORMUL K62 C33 H37 N3 O9 S1 RESIDUE K64 78 CONECT C1 3 C2 C6 H33 CONECT C2 3 C1 C3 H32 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 O60 CONECT C9 4 C5 H35 H36 H37 CONECT C13 3 C4 N14 O62 CONECT N14 3 C13 C15 H30 CONECT C15 4 N14 C16 C17 H22 CONECT C16 4 C15 C27 H23 H24 CONECT C17 3 C15 C19 O41 CONECT C19 4 C17 N20 O44 H20 CONECT N20 3 C19 C21 C24 CONECT C21 4 N20 C22 C53 H11 CONECT C22 4 C21 S23 C45 C49 CONECT S23 2 C22 C24 CONECT C24 4 N20 S23 H12 H13 CONECT C27 3 C16 C30 C34 CONECT C30 3 C27 C31 H25 CONECT C31 3 C30 C32 H26 CONECT C32 3 C31 C33 H27 CONECT C33 3 C32 C34 H28 CONECT C34 3 C27 C33 H29 CONECT O41 1 C17 CONECT O44 2 C19 H21 CONECT C45 4 C22 H14 H15 H16 CONECT C49 4 C22 H17 H18 H19 CONECT C53 3 C21 N55 O57 CONECT N55 3 C53 C56 H10 CONECT C56 4 N55 C63 H8 H9 CONECT O57 1 C53 CONECT O60 2 C6 H34 CONECT O62 1 C13 CONECT C63 3 C56 C66 C70 CONECT C66 3 C63 C67 H7 CONECT C67 3 C66 C68 H6 CONECT C68 3 C67 C69 H5 CONECT C69 3 C68 C70 H4 CONECT C70 3 C63 C69 C75 CONECT C75 4 C70 H1 H2 H3 CONECT H33 1 C1 CONECT H32 1 C2 CONECT H31 1 C3 CONECT H35 1 C9 CONECT H36 1 C9 CONECT H37 1 C9 CONECT H30 1 N14 CONECT H22 1 C15 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H20 1 C19 CONECT H11 1 C21 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H25 1 C30 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C34 CONECT H21 1 O44 CONECT H14 1 C45 CONECT H15 1 C45 CONECT H16 1 C45 CONECT H17 1 C49 CONECT H18 1 C49 CONECT H19 1 C49 CONECT H10 1 N55 CONECT H8 1 C56 CONECT H9 1 C56 CONECT H34 1 O60 CONECT H7 1 C66 CONECT H6 1 C67 CONECT H5 1 C68 CONECT H4 1 C69 CONECT H1 1 C75 CONECT H2 1 C75 CONECT H3 1 C75 END HET K64 78 HETSYN K64 (R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3-HYDROX HETSYN 2 K64 Y-2-METHYLBENZOYL) AMINO-4-PHENYLBUTANOYL]-5,5-DIMETHYL HETSYN 3 K64 -1,3-THIAZOLIDINE-4-CARBOXAMIDE HETNAM K64 3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHEN HETNAM 2 K64 YL-BUTYRYL]-5,5- DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACI HETNAM 3 K64 D 2-METHYL-BENZYLAMIDE FORMUL K64 C32 H37 N3 O5 S1 RESIDUE K66 29 CONECT C1 3 C2 C6 BR19 CONECT C2 3 C1 C3 N21 CONECT C3 3 C2 C4 N23 CONECT C4 3 C3 C5 BR13 CONECT C5 3 C4 C6 BR15 CONECT C6 3 C1 C5 BR17 CONECT BR13 1 C4 CONECT BR15 1 C5 CONECT BR17 1 C6 CONECT BR19 1 C1 CONECT N21 2 C2 C25 CONECT N23 3 C3 C25 C34 CONECT C25 3 N21 N23 N28 CONECT N28 3 C25 C30 C32 CONECT C30 4 N28 H30 H30A H30B CONECT C32 4 N28 H32 H32A H32B CONECT C34 4 N23 C36 H34 H34A CONECT C36 3 C34 O38 O40 CONECT O38 2 C36 HO38 CONECT O40 1 C36 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HO38 1 O38 END HET K66 29 HETNAM K66 [4,5,6,7-tetrabromo-2-(dimethylamino)-1H-benzimidazol-1 HETNAM 2 K66 -yl]acetic acid FORMUL K66 C11 H9 Br4 N3 O2 RESIDUE K68 21 CONECT C1 3 C2 C6 BR13 CONECT C2 3 C1 C3 N21 CONECT C3 3 C2 C4 N25 CONECT C4 3 C3 C5 BR19 CONECT C5 3 C4 C6 BR17 CONECT C6 3 C1 C5 BR15 CONECT BR13 1 C1 CONECT BR15 1 C6 CONECT BR17 1 C5 CONECT BR19 1 C4 CONECT N21 2 C2 C23 CONECT C23 3 N21 N25 H23 CONECT N25 3 C3 C23 C28 CONECT C28 4 N25 C30 H28 H28A CONECT C30 3 C28 O32 O34 CONECT O32 1 C30 CONECT O34 2 C30 HO34 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO34 1 O34 END HET K68 21 HETNAM K68 (4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetic acid FORMUL K68 C9 H4 Br4 N2 O2 RESIDUE K6H 16 CONECT OAB 1 CAI CONECT CAI 3 OAB OAG CAE CONECT OAG 2 CAI CAK CONECT CAE 3 CAI CAF HAE CONECT CAF 3 CAE CAK HAF CONECT CAK 4 OAG CAF CAJ HAK CONECT CAJ 4 CAK CLAD CAH HAJ CONECT CLAD 1 CAJ CONECT CAH 3 CAJ OAA OAC CONECT OAA 1 CAH CONECT OAC 2 CAH HAC CONECT HAE 1 CAE CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAC 1 OAC END HET K6H 16 HETSYN K6H 5-CHLOROMUCONOLACTONE HETNAM K6H (2S)-2-chloranyl-2-[(2R)-5-oxidanylidene-2H-furan-2-yl] HETNAM 2 K6H ethanoic acid FORMUL K6H C6 H5 Cl1 O4 RESIDUE K6X 15 CONECT C1 3 C2 C6 BR13 CONECT C2 3 C1 C3 C25 CONECT C3 3 C2 C4 N21 CONECT C4 3 C3 C5 BR19 CONECT C5 3 C4 C6 BR17 CONECT C6 3 C1 C5 BR15 CONECT BR13 1 C1 CONECT BR15 1 C6 CONECT BR17 1 C5 CONECT BR19 1 C4 CONECT N21 3 C3 N23 HN21 CONECT N23 2 N21 C25 CONECT C25 3 C2 N23 BR28 CONECT BR28 1 C25 CONECT HN21 1 N21 END HET K6X 15 HETNAM K6X 3,4,5,6,7-pentabromo-1H-indazole FORMUL K6X C7 H1 Br5 N2 RESIDUE K74 29 CONECT C1 3 C2 C6 BR32 CONECT C2 3 C1 C3 N13 CONECT C3 3 C2 C4 N17 CONECT C4 3 C3 C5 BR38 CONECT C5 3 C4 C6 BR36 CONECT C6 3 C1 C5 BR34 CONECT N13 2 C2 C15 CONECT C15 3 N13 N17 S20 CONECT N17 3 C3 C15 C40 CONECT S20 2 C15 C22 CONECT C22 4 S20 C24 H22 H22A CONECT C24 3 C22 N26 O28 CONECT N26 3 C24 C30 HN26 CONECT O28 1 C24 CONECT C30 4 N26 H30 H30A H30B CONECT BR32 1 C1 CONECT BR34 1 C6 CONECT BR36 1 C5 CONECT BR38 1 C4 CONECT C40 4 N17 H40 H40A H40B CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN26 1 N26 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 END HET K74 29 HETNAM K74 N-methyl-2-[(4,5,6,7-tetrabromo-1-methyl-1H-benzimidazo HETNAM 2 K74 l-2-yl)sulfanyl]acetamide FORMUL K74 C11 H9 Br4 N3 O1 S1 RESIDUE K7I 47 CONECT CAK 3 CAI CAR HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAL HAJ CONECT CAL 3 CAJ CAR HAL CONECT CAR 3 CAK CAL CAM CONECT CAM 4 CAR CAV HAM HAMA CONECT CAV 4 CAM NAO CAT HAV CONECT OAG 2 CAT HOAG CONECT NAO 3 CAV CAQ HNAO CONECT CAQ 3 NAO OAF CAU CONECT OAF 1 CAQ CONECT CAU 4 CAQ CAC NAN HAU CONECT CAC 4 CAU HAC HACA HACB CONECT NAN 3 CAU C HNAN CONECT C 3 NAN O CA CONECT O 1 C CONECT CA 4 C CB N HA CONECT CB 4 CA HB HBA HBB CONECT N 3 CA HN HNA CONECT CAT 4 CAV OAG CAB HAT CONECT CAB 4 CAT HAB HABA HABB CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAV 1 CAV CONECT HOAG 1 OAG CONECT HNAO 1 NAO CONECT HAU 1 CAU CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAN 1 NAN CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT HN 1 N CONECT HNA 1 N CONECT HAT 1 CAT CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB END HET K7I 47 HETSYN K7I ALA-ALA-PHE-CHLOROMETHYL KETONE HETNAM K7I L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alanina HETNAM 2 K7I mide FORMUL K7I C16 H25 N3 O3 RESIDUE K7J 72 CONECT CAF 3 OAU CAE N CONECT OAU 1 CAF CONECT CAE 4 CAF CAD HAE HAEA CONECT CAD 4 CAE CAB HAD HADA CONECT CAB 3 CAD OAA OAC CONECT OAA 1 CAB CONECT OAC 2 CAB HOAC CONECT N 3 CAF CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O NAJ CONECT O 1 C CONECT CB 4 CA HB HBC HBE CONECT NAJ 3 C CAK HNAJ CONECT CAK 4 NAJ CAL CAX HAK CONECT CAL 3 CAK OAY NAM CONECT OAY 1 CAL CONECT CAX 4 CAK HAX HAXA HAXB CONECT NAM 3 CAL CAN CAZ CONECT CAN 4 NAM CAO CBB HAN CONECT CAO 3 CAN OBC NAP CONECT OBC 1 CAO CONECT CBB 4 CAN CBA HBB HBBA CONECT CBA 4 CBB CAZ HBA HBAA CONECT CAZ 4 NAM CBA HAZ HAZA CONECT CAR 4 OAE CAQ CAS HAR CONECT OAE 2 CAR HOAE CONECT CAQ 4 CAR NAP CBD HAQ CONECT NAP 3 CAO CAQ HNAP CONECT CBD 4 CAQ CBG HBD HBDA CONECT CBG 3 CBD CBF CBH CONECT CBF 3 CBG CBI HBF CONECT CBH 3 CBG CBK HBH CONECT CBI 3 CBF CBJ HBI CONECT CBK 3 CBH CBJ HBK CONECT CBJ 3 CBI CBK HBJ CONECT CAS 4 CAR CL1 HAS HASA CONECT CL1 1 CAS CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HOAC 1 OAC CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBC 1 CB CONECT HBE 1 CB CONECT HNAJ 1 NAJ CONECT HAK 1 CAK CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAN 1 CAN CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HOAE 1 OAE CONECT HAQ 1 CAQ CONECT HNAP 1 NAP CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBF 1 CBF CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBK 1 CBK CONECT HBJ 1 CBJ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS END HET K7J 72 HETSYN K7J SUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYL KETONE HETNAM K7J N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-c HETNAM 2 K7J hloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide FORMUL K7J C25 H35 Cl1 N4 O7 RESIDUE K80 32 CONECT CAJ 3 CAK CAI H1 CONECT CAK 3 CAJ CAL H2 CONECT CAL 3 CAK CAO CAM CONECT CAO 4 CAL H3 H4 H5 CONECT CAM 3 CAL CAN H6 CONECT CAN 3 CAM CAI H7 CONECT CAI 3 CAJ CAN CAC CONECT CAC 4 CAI NAD CAB H8 CONECT NAD 3 CAC CAE H9 CONECT CAE 4 NAD CAF CAA H11 CONECT CAF 4 CAE H12 H13 H14 CONECT CAA 4 CAE OAH CAB H15 CONECT OAH 2 CAA H16 CONECT CAB 4 CAC CAA OAG H17 CONECT OAG 2 CAB H18 CONECT H1 1 CAJ CONECT H2 1 CAK CONECT H3 1 CAO CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 CAM CONECT H7 1 CAN CONECT H8 1 CAC CONECT H9 1 NAD CONECT H11 1 CAE CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 CAF CONECT H15 1 CAA CONECT H16 1 OAH CONECT H17 1 CAB CONECT H18 1 OAG END HET K80 32 HETNAM K80 (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3, HETNAM 2 K80 4-diol FORMUL K80 C12 H17 N1 O2 RESIDUE K83 71 CONECT C21 3 O22 C22 N20 CONECT O22 1 C21 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 O27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT O27 2 C26 HO27 CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C3 3 C4 C2 H3 CONECT C7 3 C6 C2 H7 CONECT C2 3 C3 C7 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H1 H1A H1B CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET K83 71 HETNAM K83 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sul HETNAM 2 K83 fonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzami HETNAM 3 K83 de FORMUL K83 C28 H34 N2 O6 S1 RESIDUE K84 67 CONECT C21 3 C22 CAV H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 H30 H30A H30B CONECT OAA 1 CAZ CONECT CAD 3 CAG CAH HAD CONECT CAG 3 CAD CAK HAG CONECT CAH 3 CAD NAS HAH CONECT CAK 3 CAG CAW HAK CONECT NAL 2 NAT CAX CONECT CAM 4 CAN CAO HAM HAMA CONECT CAN 4 CAM CAP HAN HANA CONECT CAO 4 CAM CAQ HAO HAOA CONECT CAP 4 CAN CAR HAP HAPA CONECT CAQ 4 CAO CAV HAQ HAQA CONECT CAR 4 CAP CAZ HAR HARA CONECT NAS 2 CAH CAW CONECT NAT 2 NAL CAY CONECT OAU 2 CAX CAY CONECT CAV 4 C21 CAQ HAV HAVA CONECT CAW 3 CAK NAS CAX CONECT CAX 3 NAL OAU CAW CONECT CAY 3 NAT OAU CAZ CONECT CAZ 3 OAA CAR CAY CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAV 1 CAV CONECT HAVA 1 CAV END HET K84 67 HETNAM K84 (9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-e HETNAM 2 K84 n-1-one FORMUL K84 C25 H37 N3 O2 RESIDUE K85 43 CONECT F19 1 C17 CONECT C17 4 F19 F20 F18 C13 CONECT F20 1 C17 CONECT F18 1 C17 CONECT C13 3 C17 C14 C12 CONECT C14 3 C13 C9 H1 CONECT C12 3 C13 C11 H2 CONECT C11 3 C12 O15 C10 CONECT O15 2 C11 C16 CONECT C16 4 O15 H3 H4 H5 CONECT C10 3 C11 C9 H6 CONECT C9 3 C14 C10 C6 CONECT C6 3 C9 N7 N5 CONECT N7 2 C6 C8 CONECT C8 3 N7 N4 H7 CONECT N5 2 C6 N4 CONECT N4 3 C8 N5 C3 CONECT C3 4 N4 C2 H8 H9 CONECT C2 4 C3 C1 H10 H11 CONECT C1 3 C2 O O1' CONECT O 1 C1 CONECT O1' 2 C1 C2' CONECT C2' 4 O1' C4' C3' H12 CONECT C4' 4 C2' H13 H14 H15 CONECT C3' 4 C2' H16 H17 H18 CONECT H1 1 C14 CONECT H2 1 C12 CONECT H3 1 C16 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C10 CONECT H7 1 C8 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H12 1 C2' CONECT H13 1 C4' CONECT H14 1 C4' CONECT H15 1 C4' CONECT H16 1 C3' CONECT H17 1 C3' CONECT H18 1 C3' END HET K85 43 HETSYN K85 KPT-185 HETNAM K85 propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]- HETNAM 2 K85 1H-1,2,4-triazol-1-yl}propanoate FORMUL K85 C16 H18 F3 N3 O3 RESIDUE K88 47 CONECT CAC 4 NAA HAC1 HAC2 HAC3 CONECT NAA 3 CAC CAD SAB CONECT CAD 4 NAA HAD1 HAD2 HAD3 CONECT SAB 4 NAA OAE OAF CAG CONECT OAE 1 SAB CONECT OAF 1 SAB CONECT CAG 3 SAB CAH CAL CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ CAM CONECT CAL 3 CAG CAK HAL CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAI CAK NAO CONECT NAO 3 CAJ CAN HAO CONECT CAN 3 NAO OAZ CAM CONECT OAZ 1 CAN CONECT CAM 3 CAI CAN CAP CONECT CAP 3 CAM CAQ HAP CONECT CAQ 3 CAP CAR NAU CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAV CAT CONECT CAV 4 CAS CAW HAV1 HAV2 CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CAY HAX1 HAX2 CONECT CAY 4 CAX CAT HAY1 HAY2 CONECT CAT 3 CAS CAY NAU CONECT NAU 3 CAQ CAT HAU CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAO 1 NAO CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAU 1 NAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY END HET K88 47 HETNAM K88 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL- HETNAM 2 K88 2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE FORMUL K88 C19 H21 N3 O3 S1 RESIDUE K8A 16 CONECT C1 3 N3 N5 C6 CONECT N2 3 N3 N4 H1 CONECT N3 2 C1 N2 CONECT N4 2 N2 N5 CONECT N5 2 C1 N4 CONECT C6 3 C1 C8 C9 CONECT N7 2 C9 C12 CONECT C8 3 C6 C10 H2 CONECT C9 3 C6 N7 H3 CONECT C10 3 C8 BR1 C12 CONECT BR1 1 C10 CONECT C12 3 N7 C10 H4 CONECT H1 1 N2 CONECT H2 1 C8 CONECT H3 1 C9 CONECT H4 1 C12 END HET K8A 16 HETNAM K8A 3-bromo-5-(2H-tetrazol-5-yl)pyridine FORMUL K8A C6 H4 Br1 N5 RESIDUE K8X 15 CONECT C1 3 C2 C6 I13 CONECT C2 3 C1 C3 N21 CONECT C3 3 C2 C4 N25 CONECT C4 3 C3 C5 I19 CONECT C5 3 C4 C6 I17 CONECT C6 3 C1 C5 I15 CONECT I13 1 C1 CONECT I15 1 C6 CONECT I17 1 C5 CONECT I19 1 C4 CONECT N21 3 C2 C23 HN21 CONECT C23 3 N21 N25 H23 CONECT N25 2 C3 C23 CONECT H23 1 C23 CONECT HN21 1 N21 END HET K8X 15 HETNAM K8X 4,5,6,7-tetraiodo-1H-benzimidazole FORMUL K8X C7 H2 I4 N2 RESIDUE K91 29 CONECT C1 3 C2 C6 O19 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL20 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL18 CONECT C12 3 C11 C13 C17 CONECT C13 3 C8 C12 N14 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT CL18 1 C11 CONECT O19 2 C1 HO19 CONECT CL20 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO19 1 O19 END HET K91 29 HETNAM K91 4-chloro-2-[(5-chloroquinolin-8-yl)oxy]phenol FORMUL K91 C15 H9 Cl2 N1 O2 RESIDUE K95 93 CONECT CBH 3 CAX OAD N CONECT CAX 4 CBH CBL HAX HAXA CONECT CBL 3 CAX CAR CAS CONECT CAR 3 CBL CAL HAR CONECT CAL 3 CAR CAJ HAL CONECT CAJ 3 CAL CAM HAJ CONECT CAM 3 CAJ CAS HAM CONECT CAS 3 CBL CAM HAS CONECT OAD 1 CBH CONECT N 3 CBH CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA SBF HB HBA CONECT SBF 2 CB CAA CONECT CAA 4 SBF HAA HAAA HAAB CONECT C 3 CA O NBD CONECT O 1 C CONECT CBK 3 OAG CBR NBV CONECT NBD 3 C CBS HNBD CONECT OAG 1 CBK CONECT CBR 4 CBK CBS OAI HBR CONECT CBM 3 CBB CAU CAT CONECT CBB 4 CBM CBS HBB HBBA CONECT CAK 3 CAO CAN HAK CONECT CBS 4 NBD CBR CBB HBS CONECT OAI 2 CBR HOAI CONECT CAU 3 CBM CAO HAU CONECT CAT 3 CBM CAN HAT CONECT CAO 3 CAK CAU HAO CONECT CAN 3 CAK CAT HAN CONECT CBJ 3 OAF CBU NBE CONECT NBV 3 CBK CBU CAZ CONECT OAF 1 CBJ CONECT CBU 4 CBJ NBV CBW HBU CONECT CBW 4 CBU CAC CAB SBG CONECT CAZ 4 NBV SBG HAZ HAZA CONECT CAC 4 CBW HAC HACA HACB CONECT CAB 4 CBW HAB HABA HABB CONECT SBG 2 CBW CAZ CONECT NBE 3 CBJ CBT HNBE CONECT OAH 2 CBP HOAH CONECT CBT 4 NBE CBO CBP HBT CONECT CBO 3 CBT CAW CBN CONECT CAW 3 CBO CAQ HAW CONECT CAQ 3 CAW CAP HAQ CONECT CBP 4 OAH CBT CBA HBP CONECT CBN 3 CBO CAV CBA CONECT CAV 3 CBN CAP HAV CONECT CAP 3 CAQ CAV HAP CONECT CBA 4 CBP CBN HBAA HBAB CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAR 1 CAR CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAS 1 CAS CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNBD 1 NBD CONECT HBR 1 CBR CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HAK 1 CAK CONECT HBS 1 CBS CONECT HOAI 1 OAI CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HBU 1 CBU CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNBE 1 NBE CONECT HOAH 1 OAH CONECT HBT 1 CBT CONECT HAW 1 CAW CONECT HAQ 1 CAQ CONECT HBP 1 CBP CONECT HAV 1 CAV CONECT HAP 1 CAP CONECT HBAA 1 CBA CONECT HBAB 1 CBA END HET K95 93 HETSYN K95 KNI-10395 HETNAM K95 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3- HETNAM 2 K95 [(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cyst HETNAM 3 K95 einyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazol HETNAM 4 K95 idine-4-carboxamide FORMUL K95 C37 H44 N4 O6 S2 RESIDUE K97 35 CONECT O1 1 C2 CONECT C2 3 O1 C3 O19 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H1 CONECT C5 3 C4 C6 N18 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H2 CONECT C8 3 C3 C7 H3 CONECT C9 3 C6 C10 C17 CONECT C10 4 C9 N11 H4 H5 CONECT N11 3 C10 C12 C16 CONECT C12 4 N11 C13 H6 H15 CONECT C13 4 C12 O14 H7 H16 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H8 H9 CONECT C16 4 N11 C15 H10 H11 CONECT C17 3 C9 N18 H12 CONECT N18 3 C5 C17 H13 CONECT O19 2 C2 H14 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 N18 CONECT H14 1 O19 CONECT H15 1 C12 CONECT H16 1 C13 END HET K97 35 HETNAM K97 3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid FORMUL K97 C14 H16 N2 O3 RESIDUE K99 33 CONECT O1A 1 C1 CONECT C1 3 O1A O1B C2 CONECT O1B 2 C1 H1B CONECT C2 4 C1 C3 O6 F2 CONECT C3 4 C2 F1 C4 H3 CONECT F1 1 C3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT O6 2 C2 C6 CONECT C6 4 O6 C5 C7 H6 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C5 HB CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HC CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HD CONECT C9 4 C8 O9 H91C H92C CONECT O9 2 C9 H9 CONECT F2 1 C2 CONECT H1B 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HB 1 O5 CONECT HC 1 O7 CONECT H8 1 C8 CONECT HD 1 O8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H9 1 O9 END HET K99 33 HETNAM K99 (2R,3R,4R,5R,6S)-2,3-DIFLUORO-4,5-DIHYDROXY-6-[(1R,2R)- HETNAM 2 K99 1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID FORMUL K99 C9 H14 F2 O8 RESIDUE K9H 58 CONECT CAA 4 CAK HAA HAAA HAAB CONECT OAB 2 PAZ HOAB CONECT OAC 2 PBA HOAC CONECT OAD 2 PAZ HOAD CONECT OAE 1 PAZ CONECT OAF 1 PBA CONECT OAG 2 PBA HOAG CONECT CAH 3 NAU CAW HAH CONECT CAI 3 NAU CAX HAI CONECT CAJ 3 CAW CAX HAJ CONECT CAK 4 CAA CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR OAV HAS HASA CONECT CAT 4 CAW CAY HAT HATA CONECT NAU 2 CAH CAI CONECT OAV 2 CAS CAX CONECT CAW 3 CAH CAJ CAT CONECT CAX 3 CAI CAJ OAV CONECT CAY 4 CAT PAZ PBA HAY CONECT PAZ 4 OAB OAD OAE CAY CONECT PBA 4 OAC OAF OAG CAY CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAG 1 OAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAY 1 CAY END HET K9H 58 HETNAM K9H {2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosph HETNAM 2 K9H onic acid) FORMUL K9H C17 H31 N1 O7 P2 RESIDUE K9L 45 CONECT N01 2 C02 C05 CONECT C02 3 N01 N03 H02 CONECT N03 3 C02 C04 C12 CONECT C04 3 N03 C05 H04 CONECT C05 3 N01 C04 H05 CONECT C1' 3 C2' C24 C6' CONECT N11 2 C12 C16 CONECT C12 3 N03 N11 N13 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 C17 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C21 HN19 CONECT C2' 3 C1' C3' H2' CONECT C21 4 N19 C22 C23 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C21 C22 C24 H23 CONECT C24 4 C1' C23 H24 H24A CONECT C3' 3 C2' C4' F7' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT F7' 1 C3' CONECT H02 1 C02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN19 1 N19 CONECT H2' 1 C2' CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET K9L 45 HETNAM K9L (1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)py HETNAM 2 K9L rimidin-4-yl]ethyl}cyclopropanamine FORMUL K9L C19 H20 F1 N5 RESIDUE K9S 20 CONECT C1 3 S2 C5 H1 CONECT N1 3 C10 H11N H12N CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 C6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C1 C4 C10 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C10 4 N1 C5 H101 H102 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT H1 1 C1 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H8 1 C8 END HET K9S 20 HETNAM K9S 1-(1-BENZOTHIOPHEN-3-YL)METHANAMINE FORMUL K9S C9 H9 N1 S1 RESIDUE K9Y 63 CONECT C1 3 N2 N6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 N8 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 N6 N36 CONECT N6 2 C1 C5 CONECT N7 2 C4 C9 CONECT N8 3 C3 C9 C14 CONECT C9 3 N7 N8 H2 CONECT C10 3 C11 C15 H3 CONECT C11 3 C10 C12 N32 CONECT C12 3 C11 C13 H4 CONECT C13 3 C12 C14 H5 CONECT C14 3 N8 C13 C15 CONECT C15 3 C10 C14 H6 CONECT N16 3 C17 N20 C22 CONECT C17 3 N16 C18 N29 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 N20 C21 CONECT N20 2 N16 C19 CONECT C21 4 C19 C33 C34 C35 CONECT C22 3 N16 C23 C27 CONECT C23 3 C22 C24 H8 CONECT C24 3 C23 C25 H9 CONECT C25 3 C24 C26 C28 CONECT C26 3 C25 C27 H10 CONECT C27 3 C22 C26 H11 CONECT C28 4 C25 H12 H13 H14 CONECT N29 3 C17 C30 H15 CONECT C30 3 N29 O31 N32 CONECT O31 1 C30 CONECT N32 3 C11 C30 H16 CONECT C33 4 C21 H17 H18 H19 CONECT C34 4 C21 H20 H21 H22 CONECT C35 4 C21 H23 H24 H25 CONECT N36 3 C5 H26 H27 CONECT H1 1 C1 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C15 CONECT H7 1 C18 CONECT H8 1 C23 CONECT H9 1 C24 CONECT H10 1 C26 CONECT H11 1 C27 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 N29 CONECT H16 1 N32 CONECT H17 1 C33 CONECT H18 1 C33 CONECT H19 1 C33 CONECT H20 1 C34 CONECT H21 1 C34 CONECT H22 1 C34 CONECT H23 1 C35 CONECT H24 1 C35 CONECT H25 1 C35 CONECT H26 1 N36 CONECT H27 1 N36 END HET K9Y 63 HETNAM K9Y 1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-( HETNAM 2 K9Y 4-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL K9Y C26 H27 N9 O1 RESIDUE KA5 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N12 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N14 CONECT C10 3 C5 C9 CL13 CONECT N11 3 C2 HN11 HN1A CONECT N12 3 C4 HN12 HN1B CONECT CL13 1 C10 CONECT N14 3 C9 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 O22 CONECT O22 2 C21 C23 CONECT C23 4 O22 H23 H23A H23B CONECT O24 2 C18 C25 CONECT C25 4 O24 H25 H25A H25B CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET KA5 43 HETNAM KA5 5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-tr HETNAM 2 KA5 iamine FORMUL KA5 C17 H18 Cl1 N5 O2 RESIDUE KAA 58 CONECT NZ 3 CE HNZ1 HNZ2 CONECT CE 4 NZ CD HE1 HE2 CONECT CD 4 CE CG HD1 HD2 CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O N8 CONECT O 1 C CONECT N8 3 C S1 HN8 CONECT S1 4 N8 O1S O2S O5' CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O5' 2 S1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HE1 1 CE CONECT HE2 1 CE CONECT HD1 1 CD CONECT HD2 1 CD CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN8 1 N8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET KAA 58 HETSYN KAA 5'-O-[N-(L-LYSYL)SULFAMOYL]ADENOSINE HETNAM KAA 5'-O-[(L-LYSYLAMINO)SULFONYL]ADENOSINE FORMUL KAA C16 H26 N8 O7 S1 RESIDUE KAB 142 CONECT O5 2 C7 HO2 CONECT C7 4 O5 C6 C8 H7 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C36 C4 H5 CONECT C36 4 C5 H361 H362 H363 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 C48 CONECT C48 4 O3 N1 O4 H48 CONECT N1 3 C48 HN11 HN12 CONECT O4 2 C48 HO1 CONECT C2 4 C3 C1 H21 H22A CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C24 CONECT C8 4 C7 C37 C9 H8 CONECT C37 4 C8 H371 H372 H373 CONECT C9 4 C8 O6 C10 H9 CONECT O6 2 C9 C47 CONECT C47 4 O6 H471 H472 H473 CONECT C10 3 C9 C11 N2 CONECT C11 3 C10 O7 H111 CONECT O7 2 C11 C12 CONECT N2 2 C10 C12 CONECT C12 3 O7 N2 C13 CONECT C13 3 C12 C14 N3 CONECT C14 3 C13 O8 H14 CONECT O8 2 C14 C15 CONECT N3 2 C13 C15 CONECT C15 3 O8 N3 C16 CONECT C16 3 C15 N4 C17 CONECT N4 2 C16 C18 CONECT C17 3 C16 O9 H17 CONECT O9 2 C17 C18 CONECT C18 3 N4 O9 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 O10 C23 H22 CONECT O10 2 C22 C46 CONECT C46 4 O10 H461 H462 H463 CONECT C23 4 C22 C38 C24 H23 CONECT C38 4 C23 H381 H382 H383 CONECT C24 4 O2 C23 C25 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O11 C27 H26 CONECT O11 2 C26 C45 CONECT C45 4 O11 H451 H452 H453 CONECT C27 4 C26 C39 C28 H27 CONECT C39 4 C27 H391 H392 H393 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 O12 C31 CONECT O12 1 C30 CONECT C31 4 C30 C40 C32 H31 CONECT C40 4 C31 H401 H402 H403 CONECT C32 4 C31 O13 C33 H32 CONECT O13 2 C32 C44 CONECT C44 4 O13 H441 H442 H443 CONECT C33 4 C32 C41 C34 H33 CONECT C41 4 C33 H411 H412 H413 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N5 H35 CONECT N5 3 C35 C43 C42 CONECT C43 4 N5 H431 H432 H433 CONECT C42 4 N5 O14 H421 H422 CONECT O14 2 C42 HO3 CONECT H7 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H48 1 C48 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H8 1 C8 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H9 1 C9 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H111 1 C11 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H23 1 C23 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H27 1 C27 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 C31 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H32 1 C32 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H33 1 C33 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HO1 1 O4 CONECT HO2 1 O5 CONECT HO3 1 O14 END HET KAB 142 HETNAM KAB KABIRAMIDE C FORMUL KAB C48 H75 N5 O14 RESIDUE KAC 28 CONECT CBR 3 OAD CBG OXT CONECT OAD 1 CBR CONECT CBG 4 CBR CBC H44 H45 CONECT CBC 4 CBG CBE H46 H47 CONECT CBE 4 CBC NBL H48 H49 CONECT NBL 3 CBE CBS H50 CONECT CBS 3 NBL OAE CBW CONECT OAE 1 CBS CONECT CBW 3 CBS CAT CAU CONECT CAT 3 CBW CAP H51 CONECT CAP 3 CAT CAM H52 CONECT CAM 3 CAP CAQ H53 CONECT CAQ 3 CAM CAU H54 CONECT CAU 3 CBW CAQ H55 CONECT H44 1 CBG CONECT H45 1 CBG CONECT H46 1 CBC CONECT H47 1 CBC CONECT H48 1 CBE CONECT H49 1 CBE CONECT H50 1 NBL CONECT H51 1 CAT CONECT H52 1 CAP CONECT H53 1 CAM CONECT H54 1 CAQ CONECT H55 1 CAU CONECT OXT 2 CBR HXT CONECT HXT 1 OXT END HET KAC 28 HETNAM KAC 4-(benzoylamino)butanoic acid FORMUL KAC C11 H13 N1 O3 RESIDUE KAF 66 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT N 3 CA CBC HN CONECT CBC 3 N OAA CAV CONECT OAA 1 CBC CONECT CAV 4 CBC CAW HAV HAVA CONECT CAW 4 CAV CBM HAW HAWA CONECT CBM 4 CAW OAE OAF CBL CONECT OAE 2 CBM HOAE CONECT OAF 2 CBM HOAF CONECT CBL 4 CBM CAX NBA HBL CONECT CAX 4 CBL CBF HAX HAXA CONECT CBF 3 CAX CAO CAP CONECT CAO 3 CBF CAI HAO CONECT CAI 3 CAO CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CAP HAJ CONECT CAP 3 CBF CAJ HAP CONECT NBA 3 CBL CBE HNBA CONECT CBE 3 NBA OAC CBG CONECT OAC 1 CBE CONECT CBG 3 CBE CAR CAQ CONECT CAR 3 CBG CAL HAR CONECT CAL 3 CAR CAH HAL CONECT CAH 3 CAL CAK HAH CONECT CAK 3 CAH CAQ HAK CONECT CAQ 3 CBG CAK HAQ CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HO 1 O CONECT HN 1 N CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HBL 1 CBL CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAO 1 CAO CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HNBA 1 NBA CONECT HAR 1 CAR CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAQ 1 CAQ END HET KAF 66 HETNAM KAF N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino HETNAM 2 KAF ]hexanoyl}-L-phenylalanine FORMUL KAF C28 H30 N2 O6 RESIDUE KAG 48 CONECT OP3 2 P HO1 CONECT OP1 2 P HO2 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' C1' H2'' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N3 N1 N2 CONECT N2 3 C2 C1A H2 CONECT C1A 4 N2 C1M C2B H1A CONECT C1M 4 C1A H1M H2M H3M CONECT C2B 4 C1A C3G H2B H1B CONECT C3G 3 C2B O2G H3G CONECT O2G 1 C3G CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'' 1 C2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H1A 1 C1A CONECT H1M 1 C1M CONECT H2M 1 C1M CONECT H3M 1 C1M CONECT H2B 1 C2B CONECT H1B 1 C2B CONECT H3G 1 C3G CONECT HO1 1 OP3 CONECT HO2 1 OP1 CONECT HO3 1 O3' END HET KAG 48 HETNAM KAG 2'-DEOXY-N-[(1S)-1-METHYL-3-OXOPROPYL]GUANOSINE 5'-PHOS HETNAM 2 KAG PHATE FORMUL KAG C14 H20 N5 O8 P1 RESIDUE KAH 23 CONECT C4 4 C5 C3 OXT H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 HN51 HN52 CONECT C6 4 C5 HC1 HC2 HC3 CONECT C3 4 C4 C2 HC31 HC32 CONECT C2 4 C3 C1 HC21 HC22 CONECT C1 3 C2 O1 OH1 CONECT O1 2 C1 H1 CONECT OH1 1 C1 CONECT OXT 2 C4 HXT CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HC1 1 C6 CONECT HC2 1 C6 CONECT HC3 1 C6 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H1 1 O1 CONECT HXT 1 OXT END HET KAH 23 HETSYN KAH 4-KETO-5-AMINO-HEXANOIC ACID HETNAM KAH 5-AMINO-4-HYDROXYHEXANOIC ACID FORMUL KAH C6 H13 N1 O3 RESIDUE KAI 30 CONECT N 3 CD CA HN1 CONECT CD 4 N CG HD1 HD2 CONECT CD1 3 CG2 HD11 HD12 CONECT CD2 4 CG2 HD21 HD22 HD23 CONECT CA 4 N CB C HA CONECT CB 4 CA CB1 CG HB CONECT CB1 4 CB CG1 HB11 HB12 CONECT CG 4 CD CB CG2 HG CONECT CG1 3 CB1 OD1 OD2 CONECT CG2 3 CD1 CD2 CG CONECT C 3 CA O OXT CONECT O 1 C CONECT OD1 2 CG1 HOD1 CONECT OD2 1 CG1 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HA 1 CA CONECT HB 1 CB CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG 1 CG CONECT HOD1 1 OD1 CONECT HXT 1 OXT END HET KAI 30 HETSYN KAI KAINATE HETNAM KAI 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE FORMUL KAI C10 H15 N1 O4 RESIDUE KAM 55 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 HA21 HA22 HA23 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N9C H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 HC6 CONECT C5A 4 C5 OP4 HA51 HA52 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N9C 3 C4A C8C HNC9 CONECT C9C 4 C8C HC91 HC92 HC93 CONECT C8C 4 N9C C9C C7C HC8 CONECT C7C 3 C8C O7C C6C CONECT O7C 1 C7C CONECT C6C 4 C7C C5C HC61 HC62 CONECT C5C 4 C6C C4C HC51 HC52 CONECT C4C 4 C5C C3C HC41 HC42 CONECT C3C 4 C4C C2C HC31 HC32 CONECT C2C 4 C3C C1C HC21 HC22 CONECT C1C 3 C2C O1C O2C CONECT O1C 2 C1C HOC1 CONECT O2C 1 C1C CONECT HA21 1 C2A CONECT HA22 1 C2A CONECT HA23 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HC6 1 C6 CONECT HA51 1 C5A CONECT HA52 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HNC9 1 N9C CONECT HC91 1 C9C CONECT HC92 1 C9C CONECT HC93 1 C9C CONECT HC8 1 C8C CONECT HC61 1 C6C CONECT HC62 1 C6C CONECT HC51 1 C5C CONECT HC52 1 C5C CONECT HC41 1 C4C CONECT HC42 1 C4C CONECT HC31 1 C3C CONECT HC32 1 C3C CONECT HC21 1 C2C CONECT HC22 1 C2C CONECT HOC1 1 O1C END HET KAM 55 HETSYN KAM N-PYRIDOXYL-7-KETO-8-AMINOPELARGONIC ACID-5'-MONOPHOSPH HETSYN 2 KAM ATE HETNAM KAM N-[7-KETO-8-AMINOPELARGONIC ACID]-[3-HYDROXY-2-METHYL-5 HETNAM 2 KAM -PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE] FORMUL KAM C17 H27 N2 O8 P1 RESIDUE KAN 69 CONECT C1 4 C2 O5 O9 H1 CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 C5 O8 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 N1 H61 H62 CONECT C7 4 C8 C12 N3 H7 CONECT C8 4 C7 C9 O11 H8 CONECT C9 4 C8 C10 O10 H9 CONECT C10 4 C9 C11 O9 H10 CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C7 C11 H121 H122 CONECT C13 4 C14 O11 O12 H13 CONECT C14 4 C13 C15 O13 H14 CONECT C15 4 C14 C16 N4 H15 CONECT C16 4 C15 C17 O14 H16 CONECT C17 4 C16 C18 O12 H17 CONECT C18 4 C17 O15 H181 H182 CONECT N1 3 C6 HN11 HN12 CONECT N2 3 C11 HN21 HN22 CONECT N3 3 C7 HN31 HN32 CONECT N4 3 C15 HN41 HN42 CONECT O5 2 C1 C5 CONECT O6 2 C2 HO6 CONECT O7 2 C3 HO7 CONECT O8 2 C4 HO8 CONECT O9 2 C1 C10 CONECT O10 2 C9 HO1 CONECT O11 2 C8 C13 CONECT O12 2 C13 C17 CONECT O13 2 C14 HO3 CONECT O14 2 C16 HO4 CONECT O15 2 C18 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO1 1 O10 CONECT HO3 1 O13 CONECT HO4 1 O14 CONECT HO5 1 O15 END HET KAN 69 HETNAM KAN KANAMYCIN A FORMUL KAN C18 H36 N4 O11 RESIDUE KAO 59 CONECT N1 3 C2 N5 C12 CONECT C2 3 N1 C3 N6 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 N5 C8 CONECT N5 2 N1 C4 CONECT N6 3 C2 C7 H2 CONECT C7 3 N6 O19 N20 CONECT C8 4 C4 C9 C10 C11 CONECT C9 4 C8 H3 H4 H5 CONECT C10 4 C8 H6 H7 H8 CONECT C11 4 C8 H9 H10 H11 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H14 CONECT C17 3 C12 C16 H15 CONECT C18 4 C15 H16 H17 H18 CONECT O19 1 C7 CONECT N20 3 C7 C21 H19 CONECT C21 3 N20 C22 C26 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 C24 H21 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H22 CONECT C26 3 C21 C25 H23 CONECT C27 3 C24 C28 C32 CONECT C28 3 C27 C29 H24 CONECT C29 3 C28 C30 H25 CONECT C30 3 C29 N31 H26 CONECT N31 2 C30 C32 CONECT C32 3 C27 N31 H27 CONECT H1 1 C3 CONECT H2 1 N6 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 N20 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 C32 END HET KAO 59 HETNAM KAO 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[ HETNAM 2 KAO 4-(pyridin-3-yl)phenyl]urea FORMUL KAO C26 H27 N5 O1 RESIDUE KAP 30 CONECT CA 4 C CB HA2 HA1 CONECT C 3 CA OI1 OI2 CONECT OI1 2 C HO1 CONECT OI2 1 C CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB CD HG2 HG1 CONECT CD 4 CG CE HD2 HD1 CONECT CE 4 CD CZ HE2 HE1 CONECT CZ 3 CE CH O CONECT CH 4 CZ CS N HH CONECT CS 4 CH HS3 HS2 HS1 CONECT O 1 CZ CONECT N 3 CH H1 H2 CONECT HA2 1 CA CONECT HA1 1 CA CONECT HO1 1 OI1 CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HD2 1 CD CONECT HD1 1 CD CONECT HE2 1 CE CONECT HE1 1 CE CONECT HH 1 CH CONECT HS3 1 CS CONECT HS2 1 CS CONECT HS1 1 CS CONECT H1 1 N CONECT H2 1 N END HET KAP 30 HETNAM KAP 7-KETO-8-AMINOPELARGONIC ACID FORMUL KAP C9 H17 N1 O3 RESIDUE KAR 115 CONECT O1 1 C11 CONECT C11 3 O1 O2 C10 CONECT O2 2 C11 C9 CONECT C9 4 O2 H91 H92 H93 CONECT C10 4 C11 C12 C13 C8 CONECT C12 3 C10 C14 C18 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 C21 CONECT C18 3 C12 O19 C17 CONECT O19 2 C18 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 N24 CONECT N24 3 C16 C25 C22 CONECT C25 4 N24 H251 H252 H253 CONECT C22 4 N24 C21 C26 H22 CONECT C21 4 C15 C22 C23 C27 CONECT C23 4 C21 C31 H231 H232 CONECT C27 4 C21 N30 C29 H27 CONECT N30 3 C27 C34 C31 CONECT C34 4 N30 C33 H341 H342 CONECT C31 4 C23 N30 H311 H312 CONECT C29 4 C27 C32 C35 C28 CONECT C32 3 C29 C33 H32 CONECT C33 3 C34 C32 H33 CONECT C35 4 C29 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT C26 4 C22 C83 C28 O61 CONECT C83 3 C26 O4 N85 CONECT O4 1 C83 CONECT C28 4 C29 C26 H281 H282 CONECT O61 2 C26 C24 CONECT C24 3 O61 O3 N85 CONECT O3 1 C24 CONECT N85 3 C83 C24 C19 CONECT C19 4 N85 C30 H191 H192 CONECT C30 4 C19 CL1 H301 H302 CONECT CL1 1 C30 CONECT C13 4 C10 C41 H131 H132 CONECT C41 4 C13 C91 C92 H41 CONECT C91 4 C41 N48 H911 H912 CONECT C92 4 C41 C46 H921 H922 CONECT C46 4 C92 O10 C94 C95 CONECT O10 2 C46 H10 CONECT C94 4 C46 C45 H941 H942 CONECT C45 4 C94 H451 H452 H453 CONECT C95 4 C46 N48 H951 H952 CONECT N48 3 C91 C95 C90 CONECT C90 4 N48 C89 H901 H902 CONECT C89 4 C90 C7 H891 H892 CONECT C7 3 C89 C3 C8 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT N9 3 C4 C8 HN9 CONECT C8 3 C10 C7 N9 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 H6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H17 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H27 1 C27 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H41 1 C41 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H10 1 O10 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H901 1 C90 CONECT H902 1 C90 CONECT H891 1 C89 CONECT H892 1 C89 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 END HET KAR 115 HETNAM KAR 3"-(BETA-CHLOROETHYL)-2",4"-DIOXO-3, 5"-SPIRO-OXAZOLIDI HETNAM 2 KAR NO-4-DEACETOXY-VINBLASTINE FORMUL KAR C46 H56 Cl1 N5 O7 RESIDUE KAW 70 CONECT CD2 3 CE3 CE2 CG CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HNE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H31 CONECT N 3 CA CBC HN CONECT CBC 3 N OAA CAV CONECT OAA 1 CBC CONECT CAV 4 CBC CAW HAV HAVA CONECT CAW 4 CAV CBM HAW HAWA CONECT CBM 4 CAW OAE OAF CBL CONECT OAE 2 CBM H30 CONECT OAF 2 CBM H29 CONECT CBL 4 CBM CAX NBA HBL CONECT CAX 4 CBL CBF HAX HAXA CONECT CBF 3 CAX CAO CAP CONECT CAO 3 CBF CAI HAO CONECT CAI 3 CAO CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CAP HAJ CONECT CAP 3 CBF CAJ HAP CONECT NBA 3 CBL CBE HNBA CONECT CBE 3 NBA OAC CBG CONECT OAC 1 CBE CONECT CBG 3 CBE CAQ CAR CONECT CAQ 3 CBG CAK HAQ CONECT CAK 3 CAQ CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAR HAL CONECT CAR 3 CBG CAL HAR CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HNE1 1 NE1 CONECT HD1 1 CD1 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HBL 1 CBL CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAO 1 CAO CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HNBA 1 NBA CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT H29 1 OAF CONECT H30 1 OAE CONECT H31 1 O END HET KAW 70 HETNAM KAW N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino HETNAM 2 KAW ]hexanoyl}-L-tryptophan FORMUL KAW C30 H31 N3 O6 RESIDUE KB2 63 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C10 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 H10 CONECT C11 4 C8 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 C27 C30 CONECT C14 3 C13 N15 C18 CONECT N15 2 C14 N16 CONECT N16 2 N15 N17 CONECT N17 3 N16 C18 C19 CONECT C18 3 C14 N17 H18 CONECT C19 4 N17 C20 C23 H19 CONECT C20 3 C19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C20 H22 H22A H22B CONECT C23 4 C19 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C13 C28 C29 H27 CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C27 H29 H29A H29B CONECT C30 4 C13 H30 H30A H30B CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET KB2 63 HETNAM KB2 (3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)am HETNAM 2 KB2 ino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one FORMUL KB2 C24 H33 N5 O1 RESIDUE KB8 37 CONECT FAB 1 CAU CONECT CAU 4 FAB FAC FAD CAP CONECT FAC 1 CAU CONECT FAD 1 CAU CONECT CAP 3 CAU CAG NAM CONECT CAG 3 CAP CAQ HAG CONECT NAM 2 CAP CAR CONECT CAR 3 NAM CAF CAS CONECT CAF 3 CAR CAE HAF CONECT CAE 3 CAF CAO HAE CONECT CAO 3 CAE CAA CAH CONECT CAA 4 CAO HAA1 HAA2 HAA3 CONECT CAH 3 CAO CAS HAH CONECT CAS 3 CAR CAH CAQ CONECT CAQ 3 CAG CAS NAT CONECT NAT 3 CAQ CAK CAL CONECT CAK 4 NAT CAI HAK1 HAK2 CONECT CAI 4 CAK NAN HAI1 HAI2 CONECT NAN 3 CAI CAJ HAN CONECT CAJ 4 NAN CAL HAJ1 HAJ2 CONECT CAL 4 NAT CAJ HAL1 HAL2 CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAH 1 CAH CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAN 1 NAN CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ END HET KB8 37 HETNAM KB8 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinolin HETNAM 2 KB8 e FORMUL KB8 C15 H16 F3 N3 RESIDUE KBE 24 CONECT C 3 O CA OXT CONECT N 3 CB HN HNA CONECT O 1 C CONECT CA 4 C CB HA HAA CONECT CB 4 N CA CG HB CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT NZ 3 CE HNZ HNZA CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNZ 1 NZ CONECT HNZA 1 NZ CONECT HXT 1 OXT END HET KBE 24 HETSYN KBE (3S)-3,6-diaminohexanoic acid HETNAM KBE beta-lysine FORMUL KBE C6 H14 N2 O2 RESIDUE KBG 22 CONECT OAK 2 CAJ HOAK CONECT CAJ 4 OAK CAI CAD HAJ CONECT CAI 4 CAJ OAL CAH HAI CONECT OAL 2 CAI HOAL CONECT CAH 3 CAI OAG CAB CONECT OAG 1 CAH CONECT CAB 4 CAH OAA OAC HAB CONECT OAA 2 CAB HOAA CONECT OAC 2 CAB CAD CONECT CAD 4 CAJ OAC CAE HAD CONECT CAE 4 CAD OAF HAE1 HAE2 CONECT OAF 2 CAE HOAF CONECT HOAK 1 OAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HOAL 1 OAL CONECT HAB 1 CAB CONECT HOAA 1 OAA CONECT HAD 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HOAF 1 OAF END HET KBG 22 HETSYN KBG BETA-D-ARABINO-HEXOPYRANOS-2-ULOSE HETNAM KBG 2-KETO-BETA-D-GLUCOSE FORMUL KBG C6 H10 O6 RESIDUE KBI 55 CONECT C1 3 N1 N2 N6 CONECT F1 1 C21 CONECT N1 2 C1 C4 CONECT O1 2 C10 HO1 CONECT C2 3 N2 C3 N3 CONECT F2 1 C19 CONECT N2 2 C1 C2 CONECT O2 2 C14 C15 CONECT C3 3 C2 C4 N4 CONECT F3 1 C17 CONECT N3 3 C2 C5 C13 CONECT C4 3 N1 C3 H4 CONECT N4 2 C3 C5 CONECT C5 3 N3 N4 N5 CONECT N5 3 C5 C6 HN5 CONECT C6 3 N5 C17 C21 CONECT N6 3 C1 C7 HN6 CONECT C7 4 N6 C8 C12 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 O1 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C7 C11 H12 H12A CONECT C13 4 N3 C14 C16 H13 CONECT C14 4 O2 C13 H14 H14A CONECT C15 4 O2 C16 H15 H15A CONECT C16 4 C13 C15 H16 H16A CONECT C17 3 F3 C6 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 F2 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 F1 C6 C20 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 END HET KBI 55 HETNAM KBI trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifl HETNAM 2 KBI uorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol FORMUL KBI C21 H23 F3 N6 O2 RESIDUE KBK 36 CONECT O9 2 P8 H1 CONECT P8 4 O9 O11 O10 C7 CONECT O11 1 P8 CONECT O10 2 P8 H2 CONECT C7 4 P8 O12 C3 H3 CONECT O12 2 C7 C13 CONECT C13 4 O12 C14 H4 H5 CONECT C14 3 C13 N16 O15 CONECT N16 3 C14 C17 O18 CONECT C17 4 N16 H6 H7 H8 CONECT O18 2 N16 H9 CONECT O15 1 C14 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H10 CONECT C5 3 C4 C6 H11 CONECT C6 3 C5 O19 C1 CONECT O19 2 C6 C20 CONECT C20 4 O19 H12 H13 H14 CONECT C1 3 C6 C2 H15 CONECT C2 3 C3 C1 H16 CONECT H1 1 O9 CONECT H2 1 O10 CONECT H3 1 C7 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 O18 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C1 CONECT H16 1 C2 END HET KBK 36 HETNAM KBK [(R)-{2-[hydroxy(methyl)amino]-2-oxoethoxy}(4-methoxyph HETNAM 2 KBK enyl)methyl]phosphonic acid FORMUL KBK C11 H16 N1 O7 P1 RESIDUE KBM 31 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C4 C6 C8 CONECT C8 3 C7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 O11 C14 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 C15 CONECT C13 3 C12 C18 H13 CONECT C14 3 C10 C15 H14 CONECT C15 3 C12 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O19 CONECT C18 3 C13 C17 H18 CONECT O19 2 C17 C20 CONECT C20 4 O19 H20 H20A H20B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET KBM 31 HETNAM KBM (4-chlorophenyl)(5-methoxy-1-benzofuran-2-yl)methanone FORMUL KBM C16 H11 Cl1 O3 RESIDUE KBP 46 CONECT CAA 3 CAB OAM SAO CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD OAN HAC CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI HAJ HAJA HAJB CONECT OAM 1 CAA CONECT OAN 2 CAC HOAN CONECT SAO 2 CAA CAP CONECT CAP 4 SAO CAQ HAP HAPA CONECT CAQ 4 CAP NAR HAQ HAQA CONECT NAR 3 CAQ CAS HNAR CONECT CAS 3 NAR CAT OAY CONECT CAT 4 CAS HAT HATA HATB CONECT OAY 1 CAS CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAJB 1 CAJ CONECT HOAN 1 OAN CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAR 1 NAR CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT END HET KBP 46 HETSYN KBP 3-hydroxydecanoyl-N-acetylcysteamine HETNAM KBP S-[2-(acetylamino)ethyl] (3R)-3-hydroxydecanethioate FORMUL KBP C14 H27 N1 O3 S1 RESIDUE KBT 49 CONECT C1 4 C2 C4 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 H3 H3A H3B CONECT C4 4 C1 N5 H4 H4A CONECT N5 3 C4 C6 C25 CONECT C6 3 N5 C7 C18 CONECT C7 3 C6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 C10 C17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 2 C11 N13 CONECT N13 1 C12 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 4 C15 H16 H16A H16B CONECT C17 3 C9 C15 H17 CONECT C18 3 C6 C19 C22 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H20 H20A H20B CONECT C21 4 C19 H21 H21A H21B CONECT C22 3 C18 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 HN24 CONECT C25 3 N5 N24 O26 CONECT O26 1 C25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN24 1 N24 END HET KBT 49 HETNAM KBT 3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahy HETNAM 2 KBT dropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile FORMUL KBT C20 H23 N3 O3 RESIDUE KC6 35 CONECT O01 1 C02 CONECT C02 3 O01 C03 O21 CONECT C03 3 C02 C04 C20 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 N06 H05 CONECT N06 2 C05 C07 CONECT C07 3 N06 C08 C20 CONECT C08 3 C07 C09 N19 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 C17 CONECT C11 3 C10 N12 O16 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 HN15 HN1A CONECT O16 1 C11 CONECT C17 3 C10 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C08 C18 CONECT C20 3 C03 C07 H20 CONECT O21 2 C02 HO21 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H09 1 C09 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HO21 1 O21 END HET KC6 35 HETNAM KC6 4'-[(2-aminoethyl)carbamoyl]-2,2'-bipyridine-4-carboxyl HETNAM 2 KC6 ic acid FORMUL KC6 C14 H14 N4 O3 RESIDUE KCP 39 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3'1 H3'2 H3'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' HO4 CONECT O4B 1 C4' CONECT N5 3 C4 C6 H5 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9A O9B CONECT O9A 1 C8 CONECT O9B 2 C8 HO9 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO4 1 O4A CONECT H5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO9 1 O9B CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET KCP 39 HETSYN KCP HYDROLYZED CEPHALOTHIN HETNAM KCP 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METH HETNAM 2 KCP YL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL KCP C14 H16 N2 O5 S2 RESIDUE KCQ 26 CONECT OAD 1 CD2 CONECT CD2 3 OAD NAH CG CONECT NAH 3 CD2 CAE HAH CONECT CAE 4 NAH CD1 HAE1 HAE2 CONECT CD1 4 CAE CG HD11 HD12 CONECT CG 4 CD2 CD1 CB HG CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O CMK CONECT O 1 C CONECT CMK 4 C HMK1 HMK2 HMK3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HMK3 1 CMK CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HAH 1 NAH CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HD11 1 CD1 CONECT HD12 1 CD1 END HET KCQ 26 HETNAM KCQ (3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRROLIDIN-2-ONE FORMUL KCQ C8 H14 N2 O2 RESIDUE KCS 6 CONECT SAA 2 CAB HSAA CONECT CAB 3 SAA SAC SAD CONECT SAC 1 CAB CONECT SAD 2 CAB HSAD CONECT HSAA 1 SAA CONECT HSAD 1 SAD END HET KCS 6 HETSYN KCS Trithiocarbonic acid HETNAM KCS carbonotrithioic acid FORMUL KCS C1 H2 S3 RESIDUE KCT 40 CONECT O27 2 C25 H1 CONECT C25 3 O27 O26 C7 CONECT O26 1 C25 CONECT C7 4 C25 N6 C22 H2 CONECT N6 3 C7 C5 H3 CONECT C22 3 C7 C21 C23 CONECT C21 3 C22 C20 C18 CONECT C20 3 C21 C8 C19 CONECT C8 3 C20 C9 H4 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 C19 H7 CONECT C19 3 C20 C11 N12 CONECT N12 3 C19 C18 H8 CONECT C18 3 C21 N12 C17 CONECT C17 3 C18 C16 N13 CONECT C16 3 C17 C23 C15 CONECT C23 3 C22 C16 C5 CONECT C5 3 N6 C23 O24 CONECT O24 1 C5 CONECT N13 3 C17 C14 H9 CONECT C14 3 N13 C15 C1 CONECT C15 3 C16 C14 C4 CONECT C1 3 C14 C2 H10 CONECT C2 3 C1 C3 H11 CONECT C3 3 C2 C4 H12 CONECT C4 3 C15 C3 H13 CONECT H1 1 O27 CONECT H2 1 C7 CONECT H3 1 N6 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 N12 CONECT H9 1 N13 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C4 END HET KCT 40 HETNAM KCT (5S)-7-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo HETNAM 2 KCT [3,4-c]carbazole-5-carboxylic acid FORMUL KCT C21 H13 N3 O3 RESIDUE KCX 27 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CX HZ CONECT C 3 CA O OXT CONECT O 1 C CONECT CX 3 NZ OQ1 OQ2 CONECT OXT 2 C HXT CONECT OQ1 1 CX CONECT OQ2 2 CX HQ2 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HXT 1 OXT CONECT HQ2 1 OQ2 END HET KCX 27 HETNAM KCX LYSINE NZ-CARBOXYLIC ACID FORMUL KCX C7 H14 N2 O4 RESIDUE KD0 35 CONECT O4P 2 P HO4P CONECT P 4 O4P O2P O3P O1P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O1P 2 P C8 CONECT C8 4 O1P C7 H8 H8A CONECT C7 4 C8 O7 C6 H7 CONECT O7 2 C7 HO7 CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 C1 H3 H3A CONECT C1 3 C3 O3 C2 CONECT O3 1 C1 CONECT C2 3 C1 O1 O2 CONECT O1 1 C2 CONECT O2 2 C2 HO2 CONECT HO4P 1 O4P CONECT HO3P 1 O3P CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO2 1 O2 END HET KD0 35 HETNAM KD0 3-deoxy-8-O-phosphono-D-manno-oct-2-ulosonic acid FORMUL KD0 C8 H15 O11 P1 RESIDUE KD1 111 CONECT C1 3 O1 C2 O3 CONECT N1 3 C26 HN1 HN1A CONECT O1 2 C1 HO1 CONECT P1 4 O25 O27 O28 O29 CONECT C2 4 C1 C3 O6 O7 CONECT O2 2 C4 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 1 C1 CONECT C4 4 O2 C3 C5 H4 CONECT O4 2 C7 HO4 CONECT C5 4 C4 C6 O8 H5 CONECT O5 2 C8 HO5 CONECT C6 4 C5 C7 O7 H6 CONECT O6 2 C2 C16 CONECT C7 4 O4 C6 C8 H7 CONECT O7 2 C2 C6 CONECT C8 4 O5 C7 H8 H8A CONECT O8 2 C5 HO8 CONECT C9 3 O9 C10 O11 CONECT O9 2 C9 HO9 CONECT C10 4 C9 C11 O13 O14 CONECT O10 2 C12 HO10 CONECT C11 4 C10 C12 H11 H11A CONECT O11 1 C9 CONECT C12 4 O10 C11 C13 H12 CONECT O12 2 C15 HO12 CONECT C13 4 C12 C14 O15 H13 CONECT O13 2 C10 C20 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C10 C14 CONECT C15 4 O12 C14 C16 H15 CONECT O15 2 C13 HO15 CONECT C16 4 O6 C15 H16 H16A CONECT O16 1 C17 CONECT C17 3 O16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 4 C17 C19 O20 O21 CONECT O18 2 C23 HO18 CONECT C19 4 C18 C20 H19 H19A CONECT O19 2 C24 HO19 CONECT C20 4 O13 C19 C21 H20 CONECT O20 2 C18 C30 CONECT C21 4 C20 C22 O22 H21 CONECT O21 2 C18 C22 CONECT C22 4 C21 O21 C23 H22 CONECT O22 2 C21 HO22 CONECT C23 4 O18 C22 C24 H23 CONECT O23 2 C25 HO23 CONECT C24 4 O19 C23 H24 H24A CONECT O24 2 C27 HO24 CONECT C25 4 O23 C26 O26 H25 CONECT O25 2 P1 C28 CONECT C26 4 N1 C25 C27 H26 CONECT O26 2 C25 C29 CONECT C27 4 O24 C26 C28 H27 CONECT O27 1 P1 CONECT C28 4 O25 C27 C29 H28 CONECT O28 2 P1 HO28 CONECT C29 4 O26 C28 C30 H29 CONECT O29 2 P1 HO29 CONECT C30 4 O20 C29 H30 H30A CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO15 1 O15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO17 1 O17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO19 1 O19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO24 1 O24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO28 1 O28 CONECT H29 1 C29 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H30A 1 C30 END HET KD1 111 HETNAM KD1 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deo HETNAM 2 KD1 xy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-al HETNAM 3 KD1 pha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy HETNAM 4 KD1 -4-O-phosphono-beta-D-glucopyranose FORMUL KD1 C30 H50 N1 O29 P1 RESIDUE KD5 27 CONECT O5 2 C5 H1 CONECT C4 4 C5 O7 H2 C3 CONECT C5 4 O5 C4 C6 H4 CONECT C6 4 C5 O6 C7 H5 CONECT O6 2 C6 H6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C4 C7 CONECT O8 2 C8 H8 CONECT C8 4 C7 O8 H9 H10 CONECT H1 1 O5 CONECT H2 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 O6 CONECT H7 1 C7 CONECT H8 1 O8 CONECT H9 1 C8 CONECT H10 1 C8 CONECT C3 4 C4 C2 H3 H11 CONECT C2 3 C3 C1 O2 CONECT C1 3 C2 OH O1 CONECT O2 1 C2 CONECT OH 2 C1 H17 CONECT O1 1 C1 CONECT H3 1 C3 CONECT H11 1 C3 CONECT H17 1 OH END HET KD5 27 HETNAM KD5 4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid FORMUL KD5 C8 H12 O7 RESIDUE KDA 37 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT C2 4 C1 C3 O6 O2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT O2 2 C2 C9 CONECT C9 4 O2 C10 H91 H92 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 H111 H112 CONECT H1A 1 O1A CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 END HET KDA 37 HETNAM KDA (3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL FORMUL KDA C11 H18 O8 RESIDUE KDB 26 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C1 C3 O6 CONECT C1 3 C2 O1B O1A CONECT O1B 1 C1 CONECT O1A 2 C1 HO1A CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 H8 H8A CONECT O8 2 C8 HO8 CONECT HO2 1 O2 CONECT HO1A 1 O1A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 END HET KDB 26 HETSYN KDB 3,4-dehydro-3,4,5-trideoxy-alpha-D-manno-oct-2-ulosonic HETSYN 2 KDB acid HETNAM KDB 3,4,5-trideoxy-alpha-D-erythro-oct-3-en-2-ulopyranosoni HETNAM 2 KDB c acid FORMUL KDB C8 H12 O6 RESIDUE KDD 26 CONECT O1A 1 C1 CONECT C1 3 O1A O1B C2 CONECT O1B 2 C1 HO1B CONECT C2 3 C1 O6 C3 CONECT O6 2 C2 C6 CONECT C6 4 O6 C7 C5 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 O8 H8 H8A CONECT O8 2 C8 HO8 CONECT O7 2 C7 HO7 CONECT C5 4 C6 C4 H5 H5A CONECT C3 3 C2 C4 H3 CONECT C4 4 C5 C3 O61 H4 CONECT HO1B 1 O1B CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H3 1 C3 CONECT O61 2 C4 H12 CONECT H4 1 C4 CONECT H12 1 O61 END HET KDD 26 HETSYN KDD 5-deoxy-4-epi-2,3-dehydro-alpha-D-manno-oct-2-ulosonic HETSYN 2 KDD acid HETNAM KDD 2,6-anhydro-3,5-dideoxy-D-ribo-oct-2-enonic acid FORMUL KDD C8 H12 O6 RESIDUE KDE 37 CONECT O1A 1 C1 CONECT C1 3 O1A O1B C2 CONECT O1B 2 C1 H18 CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 C9 CONECT C9 4 O2 C10 H9 H9A CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 H11 H11A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 H8 H8A CONECT O8 2 C8 HO8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H18 1 O1B END HET KDE 37 HETSYN KDE ALPHA-7-EPI-(3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-A HETSYN 2 KDE LLYL HETNAM KDE prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulopyranosidon HETNAM 2 KDE ic acid FORMUL KDE C11 H18 O8 RESIDUE KDF 22 CONECT O1B 2 C1 H1B CONECT C1 4 O1B C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C5 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 C5 H4C1 H4C2 CONECT O5 2 C5 H5 CONECT C6 3 O6A C5 O6B CONECT O6A 2 C6 H6A CONECT C5 4 O2 C4 O5 C6 CONECT O6B 1 C6 CONECT H1B 1 O1B CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 O5 CONECT H6A 1 O6A END HET KDF 22 HETNAM KDF 3-deoxy-alpha-D-erythro-hex-2-ulofuranosonic acid FORMUL KDF C6 H10 O6 RESIDUE KDG 22 CONECT O1B 2 C1 H1B CONECT C1 4 O1B C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 C5 H4C1 H4C2 CONECT O5 1 C5 CONECT C5 3 C4 O5 C6 CONECT C6 3 C5 O6A O6B CONECT O6A 2 C6 H6A CONECT O6B 1 C6 CONECT H1B 1 O1B CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H6A 1 O6A END HET KDG 22 HETNAM KDG 2-KETO-3-DEOXYGLUCONATE FORMUL KDG C6 H10 O6 RESIDUE KDH 51 CONECT O1 2 C3 HO1 CONECT C3 3 O1 C6 C4 CONECT C6 3 C3 O7 C9 CONECT O7 2 C6 HO7 CONECT C9 3 C6 O10 C12 CONECT O10 2 C9 HO10 CONECT C12 3 C9 C14 H12 CONECT C14 3 C12 C15 C4 CONECT C15 4 C14 C33 O01 H15 CONECT C20 3 C21 C31 O01 CONECT C21 3 C20 C24 H21 CONECT C24 3 C21 C26 O02 CONECT C26 3 C24 C29 H26 CONECT C29 3 C26 C31 O03 CONECT C31 3 C20 C29 C01 CONECT C33 4 C15 C01 O35 H33 CONECT C36 3 C38 O35 O37 CONECT C38 3 C36 C39 C41 CONECT C39 3 C38 C49 H39 CONECT C41 3 C38 C43 H41 CONECT C01 4 C31 C33 H01 H01A CONECT O01 2 C15 C20 CONECT O02 2 C24 HO02 CONECT O03 2 C29 HO03 CONECT C4 3 C3 C14 H4 CONECT O35 2 C33 C36 CONECT O37 1 C36 CONECT C43 3 C41 O44 C46 CONECT O44 2 C43 HO44 CONECT C46 3 C43 O47 C49 CONECT O47 2 C46 HO47 CONECT C49 3 C39 C46 O50 CONECT O50 2 C49 HO50 CONECT HO1 1 O1 CONECT H21 1 C21 CONECT H33 1 C33 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT HO03 1 O03 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H26 1 C26 CONECT H39 1 C39 CONECT H41 1 C41 CONECT HO02 1 O02 CONECT HO44 1 O44 CONECT HO47 1 O47 CONECT HO50 1 O50 END HET KDH 51 HETSYN KDH (-)-Epigallocatechin-3-gallate, EGCG HETNAM KDH (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-di HETNAM 2 KDH hydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate FORMUL KDH C22 H18 O11 RESIDUE KDI 59 CONECT C1 4 N2 H11C H12C H13C CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 C6 H31C H32C CONECT C4 4 N2 C5 H41C H42C CONECT C5 4 C4 N6 H51C H52C CONECT N6 3 C5 S7 C6 CONECT S7 4 N6 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C13 C17 N21 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 N31 CONECT C20 3 C19 N21 C22 CONECT N21 2 C16 C20 CONECT C22 3 C20 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H24 CONECT C25 4 N24 C30 H251 H252 CONECT C27 4 O29 H271 H272 H273 CONECT C30 4 C25 C28 H301 H302 CONECT N31 3 C19 H311 H312 CONECT C6 4 C3 N6 H61C H62C CONECT C28 4 C30 O29 H281 H282 CONECT O29 2 C27 C28 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H24 1 N24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 END HET KDI 59 HETNAM KDI 3-AMINO-N-(3-METHOXYPROPYL)-6-{4-[(4-METHYLPIPERAZIN-1- HETNAM 2 KDI YL)SULFONYL]PHENYL}PYRAZINE-2-CARBOXAMIDE FORMUL KDI C20 H28 N6 O4 S1 RESIDUE KDM 34 CONECT C1 4 C10 C2 O5 O1 CONECT C10 3 C1 O8 O9 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C9 O7 H7 CONECT C9 4 C7 O10 H91C H92C CONECT O4 2 C4 HB CONECT O8 1 C10 CONECT O9 2 C10 H9 CONECT O3 2 C3 HA CONECT O5 2 C1 C5 CONECT O6 2 C6 HC CONECT O7 2 C7 HD CONECT O10 2 C9 H10 CONECT O1 2 C1 H1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H1 1 O1 CONECT H9 1 O9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HC 1 O6 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HD 1 O7 CONECT H10 1 O10 END HET KDM 34 HETNAM KDM (2R,4S,5R,6R)-2,4,5-TRIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDR HETNAM 2 KDM OXYPROPYL]OXANE-2-CARBOXYLIC-ACID FORMUL KDM C9 H16 O9 RESIDUE KDN 34 CONECT C1 4 C10 C2 O5 O1 CONECT C10 3 C1 O9 O8 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C9 O7 H7 CONECT C9 4 C7 O10 H91C H92C CONECT O4 2 C4 HB CONECT O9 1 C10 CONECT O8 2 C10 H8 CONECT O3 2 C3 HA CONECT O5 2 C1 C5 CONECT O6 2 C6 HC CONECT O7 2 C7 HD CONECT O10 2 C9 H10 CONECT O1 2 C1 H1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HC 1 O6 CONECT HD 1 O7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H8 1 O8 CONECT H10 1 O10 END HET KDN 34 HETNAM KDN 3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic a HETNAM 2 KDN cid FORMUL KDN C9 H16 O9 RESIDUE KDO 30 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 H81 H82 CONECT O8 2 C8 HO8 CONECT H1B 1 O1B CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO8 1 O8 END HET KDO 30 HETNAM KDO 3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID FORMUL KDO C8 H14 O8 RESIDUE KDP 27 CONECT OAH 2 PAP HAH CONECT PAP 4 OAH OAC OAG OAK CONECT OAC 2 PAP HAC CONECT OAG 1 PAP CONECT OAK 2 PAP CAI CONECT CAI 4 OAK CAN HAI1 HAI2 CONECT CAN 4 CAI OAD CAO HAN CONECT OAD 2 CAN HAD CONECT CAO 4 CAN OAE CAJ HAO CONECT OAE 2 CAO HAE CONECT CAJ 4 CAO CAM HAJ1 HAJ2 CONECT CAM 3 CAJ CAL OXT CONECT CAL 3 CAM OAA OAF CONECT OAA 2 CAL HAA CONECT OAF 1 CAL CONECT OXT 1 CAM CONECT HAH 1 OAH CONECT HAC 1 OAC CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAN 1 CAN CONECT HAD 1 OAD CONECT HAO 1 CAO CONECT HAE 1 OAE CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAA 1 OAA END HET KDP 27 HETNAM KDP 2-KETO-DEOXY-GALACTOSE FORMUL KDP C6 H11 O9 P1 RESIDUE KDR 36 CONECT C11 3 C10 H11 H11A CONECT C10 3 C11 C9 H10 CONECT C9 4 C10 O2 H9 H9A CONECT O2 2 C9 C2 CONECT C2 4 O2 C1 C3 O6 CONECT C1 3 C2 O1A H1 CONECT O1A 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT O6 2 C2 C6 CONECT C6 4 O6 C7 C5 H6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 H8 H8A CONECT O8 2 C8 HO8 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 END HET KDR 36 HETNAM KDR prop-2-en-1-yl 3-deoxy-alpha-D-manno-octos-2-ulopyranos HETNAM 2 KDR ide FORMUL KDR C11 H18 O7 RESIDUE KE4 46 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT N4A 3 C4A CA HN4A CONECT CA 4 N4A C CB HA CONECT C 4 CA N5 H1 H2 CONECT N5 3 C HN51 HN52 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN4A 1 N4A CONECT HA 1 CA CONECT H1 1 C CONECT H2 1 C CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET KE4 46 HETNAM KE4 (4R)-5-AMINO-4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)M HETNAM 2 KE4 ETHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID FORMUL KE4 C13 H22 N3 O7 P1 RESIDUE KEE 40 CONECT C1 3 C2 O22 N23 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C2 C3 C11 H4 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C17 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C8 O18 C21 CONECT O18 2 C17 C19 CONECT C19 3 O18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 C17 N20 H21 CONECT O22 1 C1 CONECT N23 3 C1 O24 H23 CONECT O24 2 N23 H24 CONECT H2 1 C2 CONECT H23 1 N23 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H24 1 O24 END HET KEE 40 HETNAM KEE (1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-p HETNAM 2 KEE henyl-cyclopropane-1-carboxamide FORMUL KEE C19 H16 N2 O3 RESIDUE KEF 45 CONECT C14 3 O15 C19 C13 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 H16 CONECT C17 3 C16 C19 H17 CONECT C19 3 C14 C17 H19 CONECT C18 4 O17 H183 H182 H181 CONECT O17 2 C18 N16 CONECT N16 2 O17 C13 CONECT C4' 3 C4 O4A O4B CONECT C3' 4 C3 O3' H3'2 H3'1 CONECT C11 3 C13 N10 O12 CONECT C13 3 C14 N16 C11 CONECT C2 3 C3 S1 H2 CONECT C3 3 C3' C2 C4 CONECT C4 4 C4' C3 N5 H4 CONECT C6 4 C7 N5 S1 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 N5 O9 CONECT N10 3 C11 C7 H10 CONECT N5 3 C4 C6 C8 CONECT O4A 2 C4' H4O CONECT O4B 1 C4' CONECT O12 1 C11 CONECT O9 1 C8 CONECT S1 2 C2 C6 CONECT O3' 2 C3' C31 CONECT C31 3 O3' O31 N31 CONECT O31 1 C31 CONECT N31 3 C31 HN31 HN32 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H3'2 1 C3' CONECT H3'1 1 C3' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H4O 1 O4A CONECT HN31 1 N31 CONECT HN32 1 N31 END HET KEF 45 HETSYN KEF (6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2-(2-FURYL)-2-(METHOXYI HETSYN 2 KEF MINO)ACETAMIDO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-3-E HETSYN 3 KEF NE-2-CARBOXYLIC ACID; (6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2 HETSYN 4 KEF -(2-FURYL)-2-(METHOXYIMINO)ACETAMIDO] CEPH-3-EM-4-CARBO HETSYN 5 KEF XYLIC ACID HETNAM KEF CEFUROXIME (OCT-3-ENE FORM) FORMUL KEF C16 H16 N4 O8 S1 RESIDUE KEG 53 CONECT P1 4 O17 O18 O19 O21 CONECT O1 1 W1 CONECT O2 1 W2 CONECT O5 1 W3 CONECT O6 1 W4 CONECT O7 1 W5 CONECT O8 1 W6 CONECT O9 1 W7 CONECT O10 1 W8 CONECT O11 1 W9 CONECT O12 1 W10 CONECT O13 1 W11 CONECT O14 1 W12 CONECT O17 4 W1 W5 W9 P1 CONECT O18 4 W2 W6 W10 P1 CONECT O19 4 W7 W8 W11 P1 CONECT O21 4 W3 W4 W12 P1 CONECT O23 2 W1 W5 CONECT O24 2 W2 W6 CONECT O25 2 W1 W3 CONECT O26 2 W2 W4 CONECT O27 2 W1 W9 CONECT O28 2 W2 W10 CONECT O29 2 W1 W7 CONECT O30 2 W2 W8 CONECT O31 2 W3 W4 CONECT O32 2 W5 W6 CONECT O33 2 W3 W7 CONECT O34 2 W4 W8 CONECT O35 2 W5 W9 CONECT O36 2 W6 W10 CONECT O37 2 W3 W12 CONECT O38 2 W4 W12 CONECT O39 2 W5 W11 CONECT O40 2 W6 W11 CONECT O41 2 W7 W8 CONECT O42 2 W9 W10 CONECT O43 2 W7 W11 CONECT O44 2 W8 W11 CONECT O45 2 W9 W12 CONECT O46 2 W10 W12 END HET KEG 53 HETNAM KEG 12-TUNGSTOPHOSPHATE FORMUL KEG O40 P1 W12 RESIDUE KEK 34 CONECT CL 1 C02 CONECT C02 3 CL C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 C08 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 3 C09 C11 O20 CONECT C11 4 C10 C12 C19 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O18 CONECT C15 3 C14 O16 O17 CONECT O16 1 C15 CONECT O17 1 C15 CONECT O18 1 C14 CONECT C19 4 C11 H191 H192 H193 CONECT O20 1 C10 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H13 1 C13 END HET KEK 34 HETNAM KEK (3E,5R)-8-(2-CHLOROPHENYL)-5-METHYL-2,6-DIOXOOCT-3-ENOA HETNAM 2 KEK TE FORMUL KEK C15 H14 Cl1 O4 1- RESIDUE KEL 39 CONECT O21 1 C18 CONECT C18 3 O21 N19 C17 CONECT N19 3 C18 O20 HN19 CONECT O20 2 N19 HO20 CONECT C17 4 C18 C8 H171 H172 CONECT C8 4 C17 C9 C16 H8 CONECT C9 3 C8 O16 N10 CONECT O16 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C15 C12 H11 CONECT C15 4 C11 H151 H152 H153 CONECT C12 3 C11 O14 O13 CONECT O14 1 C12 CONECT O13 2 C12 HO13 CONECT C16 4 C8 C23 H161 H162 CONECT C23 3 C16 C24 C22 CONECT C24 3 C23 C19 H24 CONECT C19 3 C24 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C23 C21 H22 CONECT HN19 1 N19 CONECT HO20 1 O20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO13 1 O13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET KEL 39 HETNAM KEL N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alan HETNAM 2 KEL ine FORMUL KEL C14 H18 N2 O5 RESIDUE KEM 50 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 C10 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 O06 C07 CONECT O06 1 C05 CONECT C07 3 C05 O08 O09 CONECT O08 1 C07 CONECT O09 1 C07 CONECT C10 3 C02 O11 C12 CONECT O11 1 C10 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C24 H14 CONECT C15 4 C14 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O19 C20 H18 CONECT O19 2 C18 H19 CONECT C20 4 C15 C18 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C14 C23 O25 CONECT O25 1 C24 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 O19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 END HET KEM 50 HETNAM KEM (3E,5R)-8-[(1S,3AR,4R,7AS)-1-HYDROXY-7A-METHYL-5-OXOOCT HETNAM 2 KEM AHYDRO-1H-INDEN-4-YL]-5-METHYL-2,6-DIOXOOCT-3-ENOATE FORMUL KEM C19 H25 O6 1- RESIDUE KEN 13 CONECT CA1 4 NE1 HA1 HA1A HA1B CONECT CB1 4 NE1 HB1 HB1A HB1B CONECT CC1 4 NE1 HC1 HC1A HC1B CONECT NE1 3 CA1 CB1 CC1 CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HA1B 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB1B 1 CB1 CONECT HC1 1 CC1 CONECT HC1A 1 CC1 CONECT HC1B 1 CC1 END HET KEN 13 HETNAM KEN N,N-dimethylmethanamine FORMUL KEN C3 H9 N1 RESIDUE KET 40 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 N H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N 2 C4A CA CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N1 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET KET 40 HETSYN KET PYRIDOXYLIDENE-ASPARTIC ACID-5-MONOPHOSPHATE HETNAM KET 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 KET LMETHYLENE)-AMINO]-SUCCINIC ACID FORMUL KET C12 H16 N2 O9 P1 1+ RESIDUE KEU 68 CONECT O4 2 C21 HO4 CONECT C21 3 O4 O5 C20 CONECT O5 1 C21 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C17 H191 H192 CONECT C17 4 C19 N C18 H17 CONECT N 3 C17 C HN CONECT C 3 N O C14 CONECT O 1 C CONECT C14 3 C C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C16 C10 CONECT C16 3 C11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C10 4 C11 C1 C5 H10 CONECT C1 4 C10 C2 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C9 C7 H4 CONECT C9 3 C4 O1 N3 CONECT O1 1 C9 CONECT N3 3 C9 C8 HN3 CONECT C8 4 N3 N2 N1 H8 CONECT N2 3 C8 HN21 HN22 CONECT N1 3 C8 C7 HN1 CONECT C7 4 C4 N1 N8 H7 CONECT N8 3 C7 HN61 HN62 CONECT C5 4 C10 OA2 OA1 C6 CONECT OA2 2 C5 HA2 CONECT OA1 2 C5 HA1 CONECT C6 4 C5 F2 F1 F CONECT F2 1 C6 CONECT F1 1 C6 CONECT F 1 C6 CONECT C18 3 C17 O3 O2 CONECT O3 1 C18 CONECT O2 2 C18 HO2 CONECT HO4 1 O4 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H17 1 C17 CONECT HN 1 N CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT HN61 1 N8 CONECT HN62 1 N8 CONECT HA2 1 OA2 CONECT HA1 1 OA1 CONECT HO2 1 O2 END HET KEU 68 HETSYN KEU 10-CF3C(OH)2-DDACTHF, HYDROLYZED FORM OF 10-TRIFLUOROAC HETSYN 2 KEU ETYL-5,10-DIDEAZA-ACYCLIC-5,6,7,8-TETRAHYDROFOLIC ACID HETNAM KEU N-{4-[(1R)-4-[(2R,4R,5S)-2,4-DIAMINO-6-OXOHEXAHYDROPYRI HETNAM 2 KEU MIDIN-5-YL]-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYL)BUTYL HETNAM 3 KEU ]BENZOYL}-D-GLUTAMIC ACID FORMUL KEU C22 H30 F3 N5 O8 RESIDUE KFN 31 CONECT C10 3 O9 O8 C20 CONECT C2 3 C3 C20 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C9 O7 H7 CONECT C9 4 C7 O10 H91C H92C CONECT O4 2 C4 HB CONECT O9 2 C10 H9 CONECT O8 1 C10 CONECT O3 2 C3 HA CONECT O5 2 C5 C20 CONECT C20 3 C10 C2 O5 CONECT O6 2 C6 HC CONECT O7 2 C7 HD CONECT O10 2 C9 H10 CONECT H9 1 O9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HC 1 O6 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HD 1 O7 CONECT H10 1 O10 END HET KFN 31 HETNAM KFN (4S,5R,6R)-4,5-DIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPRO HETNAM 2 KFN PYL]-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID FORMUL KFN C9 H14 O8 RESIDUE KFP 42 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CAI H6 H7 CONECT CAI 4 CB CAH H8 H9 CONECT CAH 4 CAI CAJ H10 H11 CONECT CAJ 4 CAH NAL H12 H13 CONECT NAL 3 CAJ CAF H14 CONECT CAF 4 NAL C6 H16 H17 CONECT C6 3 CAF N5 C7 CONECT N5 2 C6 C4A CONECT C4A 3 N5 C4 C8A CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H18 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H19 H20 CONECT N1 2 C2 C8A CONECT C8A 3 C4A N1 N8 CONECT N8 2 C8A C7 CONECT C7 3 C6 N8 H21 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAH CONECT H11 1 CAH CONECT H12 1 CAJ CONECT H13 1 CAJ CONECT H14 1 NAL CONECT H16 1 CAF CONECT H17 1 CAF CONECT H18 1 N3 CONECT H19 1 N2 CONECT H20 1 N2 CONECT H21 1 C7 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET KFP 42 HETNAM KFP N~6~-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-D HETNAM 2 KFP -lysine FORMUL KFP C13 H19 N7 O3 RESIDUE KFQ 21 CONECT OAA 1 CAJ CONECT CAJ 3 OAA CAN NAI CONECT CAN 3 CAJ NAG NAO CONECT NAG 2 CAN NAH CONECT NAH 2 NAG CAK CONECT CAK 3 NAH SAB NAO CONECT SAB 2 CAK H1 CONECT NAO 3 CAN CAK CAM CONECT CAM 3 NAO CAF CAL CONECT CAF 3 CAM CAD H2 CONECT CAD 3 CAF CAC H3 CONECT CAC 3 CAD CAE H4 CONECT CAE 3 CAC CAL H5 CONECT CAL 3 CAM CAE NAI CONECT NAI 3 CAJ CAL H6 CONECT H2 1 CAF CONECT H3 1 CAD CONECT H4 1 CAC CONECT H5 1 CAE CONECT H6 1 NAI CONECT H1 1 SAB END HET KFQ 21 HETNAM KFQ 1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one FORMUL KFQ C9 H6 N4 O1 S1 RESIDUE KFZ 34 CONECT CL1 1 CAQ CONECT CAQ 3 CL1 CAF CAS CONECT CAF 3 CAQ CAE HAF CONECT CAE 3 CAF CAO HAE CONECT CAO 3 CAE CL2 CAG CONECT CL2 1 CAO CONECT CAG 3 CAO CAS HAG CONECT CAS 3 CAQ CAG CAJ CONECT CAJ 4 CAS SAN HAJ1 HAJ2 CONECT SAN 2 CAJ CAT CONECT CAT 3 SAN NAL NAM CONECT NAL 2 CAT CAU CONECT NAM 2 CAT NAV CONECT NAV 3 NAM CAU CAP CONECT CAU 3 NAL NAV NAK CONECT NAK 2 CAU CAR CONECT CAR 3 NAK CAI CAH CONECT CAI 4 CAR CAA HAI1 HAI2 CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT CAH 3 CAR CAP HAH CONECT CAP 3 NAV CAH OAB CONECT OAB 2 CAP HAB CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAB 1 OAB CONECT HAH 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET KFZ 34 HETNAM KFZ 2-{[(2,5-DICHLOROPHENYL)METHYL]SULFANYL}-5-ETHYL-[1,2,4 HETNAM 2 KFZ ]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL FORMUL KFZ C14 H12 Cl2 N4 O1 S1 RESIDUE KGC 37 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE C11 HZ CONECT C11 4 NZ C13 O30 C12 CONECT C13 3 C11 O15 O14 CONECT O15 1 C13 CONECT O14 2 C13 HO14 CONECT O30 2 C11 C28 CONECT C28 3 O30 O29 C27 CONECT O29 1 C28 CONECT C27 4 C28 C12 H271 H272 CONECT C12 4 C11 C27 H121 H122 CONECT C 3 CA O1 OXT CONECT O1 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HO14 1 O14 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HXT 1 OXT END HET KGC 37 HETNAM KGC N~6~-[(2R)-2-CARBOXY-5-OXOTETRAHYDROFURAN-2-YL]-L-LYSIN HETNAM 2 KGC E FORMUL KGC C11 H18 N2 O6 RESIDUE KGG 51 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 4 C6 C10 N13 C17 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 O15 H11 CONECT C12 3 C11 N13 N14 CONECT N13 2 C9 C12 CONECT N14 3 C12 H141 H142 CONECT O15 2 C11 C16 CONECT C16 4 O15 H161 H162 H163 CONECT C17 3 C9 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 3 C17 C21 H22 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 N27 H26 CONECT N27 2 C26 C28 CONECT C28 3 C23 N27 H28 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H26 1 C26 END HET KGG 51 HETNAM KGG (3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-yl HETNAM 2 KGG phenyl)-3,4-dihydropyrrol-2-amine FORMUL KGG C23 H23 N3 O2 RESIDUE KGM 45 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H61C H62C CONECT C5 4 C6 O5 C4 H5 CONECT C10 4 C9 C11 H101 H102 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HC CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HA CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 C7 CONECT C7 4 O1 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C10 C8 H91C H92C CONECT C13 4 C12 H131 H132 H133 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C10 C12 H111 H112 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET KGM 45 HETNAM KGM Heptyl Alpha-D-mannopyrannoside FORMUL KGM C13 H26 O6 RESIDUE KGQ 98 CONECT N 3 C6 C4 HN CONECT C 4 C5 C32 C1 H CONECT O 2 C14 C15 CONECT C6 4 N C8 C7 H6 CONECT C8 4 C6 C9 H81 H82 CONECT C9 3 C8 C11 C10 CONECT C11 3 C9 C13 H11 CONECT C13 3 C11 C14 H13 CONECT C14 3 O C13 C12 CONECT C15 4 O P H151 H152 CONECT P 4 C15 O3 O2 O1 CONECT O3 2 P C18 CONECT C18 4 O3 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O2 1 P CONECT O1 2 P C16 CONECT C16 4 O1 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C12 3 C14 C10 H12 CONECT C10 3 C9 C12 H10 CONECT C7 4 C6 O8 C20 H7 CONECT O8 2 C7 HO8 CONECT C20 4 C7 N1 H201 H202 CONECT N1 3 C20 C21 S CONECT C21 4 N1 C22 H211 H212 CONECT C22 4 C21 C30 C29 H22 CONECT C30 4 C22 H301 H302 H303 CONECT C29 4 C22 H291 H292 H293 CONECT S 4 N1 O10 O9 C23 CONECT O10 1 S CONECT O9 1 S CONECT C23 3 S C28 C24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 O5 C25 CONECT O5 2 C26 C31 CONECT C31 4 O5 H311 H312 H313 CONECT C25 3 C26 C24 H25 CONECT C24 3 C23 C25 H24 CONECT C4 3 N O7 O6 CONECT O7 1 C4 CONECT O6 2 C4 C5 CONECT C5 4 C O6 C3 H5 CONECT C3 4 C5 O4 H31 H32A CONECT O4 2 C3 C32 CONECT C32 4 C O4 O11 H32 CONECT O11 2 C32 C2 CONECT C2 4 O11 C1 H21 H22A CONECT C1 4 C C2 H11A H12A CONECT HN 1 N CONECT H 1 C CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H32 1 C32 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H11A 1 C1 CONECT H12A 1 C1 END HET KGQ 98 HETNAM KGQ DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2, HETNAM 2 KGQ 3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL HETNAM 3 KGQ [(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)P HETNAM 4 KGQ HOSPHONATE FORMUL KGQ C33 H49 N2 O12 P1 S1 RESIDUE KGR 19 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 C5 H41 H42 CONECT O5 1 C5 CONECT C5 3 C4 O5 C6 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 1 C6 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 END HET KGR 19 HETNAM KGR 5-KETO-4-DEOXYGLUCARATE FORMUL KGR C6 H6 O7 2- RESIDUE KGT 34 CONECT C01 4 C02 C16 H1 H2 CONECT C02 4 C01 C03 H3 H4 CONECT C03 3 C02 O04 N05 CONECT O04 1 C03 CONECT N05 3 C03 C06 H5 CONECT C06 4 N05 C07 C09 H6 CONECT C07 4 C06 S08 H7 H8 CONECT S08 2 C07 H9 CONECT C09 3 C06 O10 N11 CONECT O10 1 C09 CONECT N11 3 C09 C12 H10 CONECT C12 4 N11 C13 H11 H12 CONECT C13 3 C12 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 H13 CONECT C16 3 C01 C17 O20 CONECT C17 3 C16 O18 O19 CONECT O18 2 C17 H14 CONECT O19 1 C17 CONECT O20 1 C16 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C02 CONECT H5 1 N05 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C07 CONECT H9 1 S08 CONECT H10 1 N11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 O15 CONECT H14 1 O18 END HET KGT 34 HETNAM KGT N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine FORMUL KGT C10 H14 N2 O7 S1 RESIDUE KGW 57 CONECT CBC 4 CBE NBB HBC1 HBC2 CONECT CBE 4 CBC OBG HBE1 HBE2 CONECT OBG 2 CBE CBF CONECT CBF 4 OBG CBD HBF1 HBF2 CONECT CBD 4 CBF NBB HBD1 HBD2 CONECT NBB 3 CBC CBD CBA CONECT CBA 3 NBB CAY CAX CONECT CAY 3 CBA CAS HAY CONECT CAS 3 CAY OAT CAL CONECT OAT 2 CAS CAU CONECT CAU 4 OAT HAU1 HAU2 HAU3 CONECT CAX 3 CBA CAR HAX CONECT CAR 3 CAX CAL HAR CONECT CAL 3 CAS CAR NAH CONECT NAH 3 CAL C2 HAH CONECT C2 3 NAH N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAQ H6 CONECT C4 3 N3 NAE NAQ CONECT NAE 3 C4 CAJ HAE CONECT CAJ 3 NAE CAQ CAP CONECT CAQ 3 CAJ CAW HAQ CONECT CAW 3 CAQ CAZ HAW CONECT CAZ 3 CAW CAV HAZ CONECT CAV 3 CAZ CAP HAV CONECT CAP 3 CAJ CAV CAO CONECT CAO 3 CAP OAI NAN CONECT OAI 1 CAO CONECT NAN 3 CAO CAM HAN CONECT NAQ 2 C6 C4 CONECT CAM 4 NAN HAM1 HAM2 HAM3 CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAU3 1 CAU CONECT HAR 1 CAR CONECT HAH 1 NAH CONECT H6 1 C6 CONECT HAE 1 NAE CONECT HAQ 1 CAQ CONECT HAW 1 CAW CONECT HAZ 1 CAZ CONECT HAV 1 CAV CONECT HAN 1 NAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM END HET KGW 57 HETNAM KGW 2-(4-(2-methoxy-4-morpholinophenylamino)-1,3,5-triazin- HETNAM 2 KGW 2-ylamino)-N-methylbenzamide FORMUL KGW C22 H25 N7 O3 RESIDUE KGY 62 CONECT S1 4 C2 O3 O4 N11 CONECT C2 3 S1 C5 C6 CONECT O3 1 S1 CONECT O4 1 S1 CONECT C5 3 C2 N7 C8 CONECT C6 3 C2 O9 C10 CONECT N7 2 C5 O9 CONECT C8 4 C5 H81 H82 H83 CONECT O9 2 C6 N7 CONECT C10 4 C6 H101 H102 H103 CONECT N11 3 S1 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C17 C18 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N11 C15 H161 H162 CONECT C17 3 C14 O19 N20 CONECT C18 4 C14 S21 H181 H182 CONECT O19 1 C17 CONECT N20 3 C17 O35 HN20 CONECT S21 4 C18 O22 O23 C24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT C24 3 S21 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 O30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 2 C27 C31 CONECT C31 4 O30 C32 H311 H312 CONECT C32 2 C31 C33 CONECT C33 2 C32 C34 CONECT C34 4 C33 H341 H342 H343 CONECT O35 2 N20 HO35 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN20 1 N20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT HO35 1 O35 END HET KGY 62 HETNAM KGY 4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3, HETNAM 2 KGY 5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4 HETNAM 3 KGY -CARBOXAMIDE FORMUL KGY C22 H27 N3 O8 S2 RESIDUE KH1 81 CONECT O2 2 C3 HO2 CONECT C1 4 C2 C10 O1 HC1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 O2 C2 C4 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 HC91 HC92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT O1 2 C1 HO1 CONECT C20 4 C17 O4 C21 H20 CONECT O4 2 C20 C22 CONECT C22 4 O4 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C25 4 O3 C26 C27 C24 CONECT O3 2 C25 HO3 CONECT C26 4 C25 C29 H261 H262 CONECT C27 4 C25 C28 H271 H272 CONECT C21 4 C20 H211 H212 H213 CONECT C24 4 C23 C25 H241 H242 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C26 H291 H292 H293 CONECT HO2 1 O2 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO3 1 O3 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET KH1 81 HETSYN KH1 1ALPHA,25-DIHYDROXYL-20-EPI-22-OXA-24,26,27-TRIHOMO VIT HETSYN 2 KH1 AMIN D3 HETNAM KH1 5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-METHY HETNAM 2 KH1 L-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4-METHYLENE-CY HETNAM 3 KH1 CLOHEXANE-1,3-DIOL FORMUL KH1 C29 H48 O4 RESIDUE KH2 33 CONECT S 4 C1 O1 O2 O4 CONECT C1 4 S C4 H1 H1A CONECT O1 1 S CONECT N2 4 C7 C11 C15 C16 CONECT O2 1 S CONECT C4 4 C1 C7 H4 H4A CONECT O4 1 S CONECT C7 4 N2 C4 H7 H7A CONECT C11 4 N2 H11 H11A H11B CONECT C12 4 C14 C16 H12 H12A CONECT C13 4 C14 C15 H13 H13A CONECT C14 4 C12 C13 H14 H14A CONECT C15 4 N2 C13 H15 H15A CONECT C16 4 N2 C12 H16 H16A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 END HET KH2 33 HETNAM KH2 3-(1-methylpiperidinium-1-yl)propane-1-sulfonate FORMUL KH2 C9 H19 N1 O3 S1 RESIDUE KH3 73 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB H1 CONECT N 3 CA H2 H3 CONECT CB 4 CA CG H5 H6 CONECT CG 4 CB ND H7 H8 CONECT ND 3 CG CE C5' CONECT CE 4 ND C11 H10 H11 CONECT C11 4 CE N12 H12 H13 CONECT N12 3 C11 C13 H14 CONECT C13 4 N12 C14 H16 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 C14 C16 H20 H21 CONECT C16 4 C15 C17 H22 H23 CONECT C17 4 C16 C18 H24 H25 CONECT C18 4 C17 H26 H27 H28 CONECT C5' 4 ND C4' H29 H30 CONECT C4' 4 C5' O4' C3' H31 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H32 CONECT C2' 4 C1' O2' C3' H33 CONECT O2' 2 C2' H34 CONECT C3' 4 C4' C2' O3' H35 CONECT O3' 2 C3' H36 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H37 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H38 H39 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H40 CONECT N1 2 C6 C2 CONECT OXT 2 C H41 CONECT H1 1 CA CONECT H2 1 N CONECT H3 1 N CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CG CONECT H10 1 CE CONECT H11 1 CE CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 N12 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 C17 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C18 CONECT H29 1 C5' CONECT H30 1 C5' CONECT H31 1 C4' CONECT H32 1 C1' CONECT H33 1 C2' CONECT H34 1 O2' CONECT H35 1 C3' CONECT H36 1 O3' CONECT H37 1 C8 CONECT H38 1 N6 CONECT H39 1 N6 CONECT H40 1 C2 CONECT H41 1 OXT END HET KH3 73 HETNAM KH3 5'-{[(3S)-3-amino-3-carboxypropyl][2-(hexylamino)ethyl] HETNAM 2 KH3 amino}-5'-deoxyadenosine FORMUL KH3 C22 H38 N8 O5 RESIDUE KH4 54 CONECT C16 3 O3 C17 N2 CONECT O3 1 C16 CONECT C17 4 C16 O4 C18 H15 CONECT O4 2 C17 H16 CONECT C18 4 C17 C19 C20 C21 CONECT C19 4 C18 O2P H17 H18 CONECT C20 4 C18 H19 H20 H21 CONECT C21 4 C18 H22 H23 H24 CONECT P 4 O1P O2P O3P OXT CONECT O1P 1 P CONECT O2P 2 C19 P CONECT O3P 2 P H4 CONECT OXT 2 P H27 CONECT N2 3 C16 C15 H14 CONECT C15 4 N2 C14 H13 H12 CONECT C14 4 C15 C13 H10 H11 CONECT C13 3 C14 O2 N1 CONECT O2 1 C13 CONECT C4 3 N3 C5 H1 CONECT N3 3 C4 C2 H2 CONECT C2 3 N3 N4 H3 CONECT N4 2 C2 C5 CONECT C5 3 C4 N4 C22 CONECT O6 1 C22 CONECT C22 3 C5 O6 S1 CONECT S1 2 C22 C11 CONECT C11 4 S1 C12 H5 H6 CONECT C12 4 C11 N1 H7 H8 CONECT N1 3 C13 C12 H9 CONECT H15 1 C17 CONECT H16 1 O4 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H27 1 OXT CONECT H4 1 O3P CONECT H14 1 N2 CONECT H13 1 C15 CONECT H12 1 C15 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H1 1 C4 CONECT H2 1 N3 CONECT H3 1 C2 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 N1 END HET KH4 54 HETNAM KH4 S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b HETNAM 2 KH4 utanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbot HETNAM 3 KH4 hioate FORMUL KH4 C15 H25 N4 O8 P1 S1 RESIDUE KHA 45 CONECT O1 1 C8 CONECT C8 3 O1 N1 C6 CONECT N1 3 C8 C9 H1 CONECT C9 4 N1 C10 H9C1 H9C2 CONECT C10 4 C9 O2 H101 H102 CONECT O2 2 C10 H2 CONECT C6 3 C8 C3 C2 CONECT C3 3 C6 C1 H3 CONECT C1 3 C3 C4 HB CONECT C2 3 C6 C5 HA CONECT C5 3 C2 C4 H5 CONECT C4 3 C1 C5 C7 CONECT C7 4 C4 N2 H7C1 H7C2 CONECT N2 4 C7 C11 C16 C15 CONECT C11 4 N2 H111 H112 H113 CONECT C16 4 N2 C12 H161 H162 CONECT C15 4 N2 C13 H151 H152 CONECT C13 4 C15 C14 H131 H132 CONECT C14 4 C13 C12 H141 H142 CONECT C12 4 C16 C14 H121 H122 CONECT H1 1 N1 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2 1 O2 CONECT H3 1 C3 CONECT HB 1 C1 CONECT HA 1 C2 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 END HET KHA 45 HETNAM KHA 1-(4-{[(2-HYDROXYETHYL)AMINO]CARBONYL}BENZYL)-1-METHYLP HETNAM 2 KHA IPERIDINIUM FORMUL KHA C16 H25 N2 O2 1+ RESIDUE KHO 37 CONECT C1 4 O4 C2 O5 H1 CONECT O4 2 C1 HO4 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O1' C4 H3 CONECT O1' 2 C3 C1' CONECT C1' 4 O1' C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H6 CONECT O2' 2 C2' H5 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C4 4 C3 O6 C5 H4 CONECT O6 2 C4 HO6 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H6 1 O3' CONECT H5 1 O2' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H4 1 C4 CONECT HO6 1 O6 CONECT H51 1 C5 CONECT H52 1 C5 END HET KHO 37 HETSYN KHO ARA-ALPHA(1,3)-XYL HETNAM KHO 4-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLO HETNAM 2 KHO XY)-TETRAHYDRO-PYRAN-2,3,5-TRIOL FORMUL KHO C10 H18 O9 RESIDUE KHP 32 CONECT O5' 2 C5B H5B CONECT C5B 4 O5' C4B H5'1 H5'2 CONECT C4B 4 C5B O4' C3B H4' CONECT O4' 2 C4B C1B CONECT C1B 4 O4' C2B O1' H1' CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B H1 CONECT C3B 4 C4B C2B O3B H3B CONECT O3B 2 C3B H2 CONECT O1' 2 C1B C1' CONECT C1' 3 O1' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N1' C5' CONECT N1' 3 C4' O3' O2' CONECT O3' 1 N1' CONECT O2' 1 N1' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H5B 1 O5' CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4' 1 C4B CONECT H1' 1 C1B CONECT H2B 1 C2B CONECT H1 1 O2B CONECT H3B 1 C3B CONECT H2 1 O3B CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET KHP 32 HETSYN KHP 4-NITROPHENYL-ARA HETNAM KHP 2-HYDROXYMETHYL-5-(4-NITRO-PHENOXY)-TETRAHYDRO-FURAN-3, HETNAM 2 KHP 4-DIOL FORMUL KHP C11 H13 N1 O7 RESIDUE KI1 40 CONECT O2 1 C3 CONECT C3 3 O2 C2 N CONECT C2 4 C3 C1 H1 H2 CONECT C1 4 C2 S H3 H4 CONECT S 2 C1 H5 CONECT N 3 C3 C6 C4 CONECT C6 4 N C7 H6 H7 CONECT C7 4 C6 C8 H8 H9 CONECT C8 4 C7 O1 C5 C9 CONECT O1 2 C8 H10 CONECT C5 4 C8 C4 H11 H12 CONECT C4 4 N C5 H13 H14 CONECT C9 3 C8 C15 C10 CONECT C15 3 C9 C14 H15 CONECT C14 3 C15 C13 H16 CONECT C13 3 C14 CL C11 CONECT CL 1 C13 CONECT C11 3 C13 C10 C12 CONECT C10 3 C9 C11 H17 CONECT C12 4 C11 F1 F2 F3 CONECT F1 1 C12 CONECT F2 1 C12 CONECT F3 1 C12 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 S CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 O1 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C15 CONECT H16 1 C14 CONECT H17 1 C10 END HET KI1 40 HETNAM KI1 1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypipe HETNAM 2 KI1 ridin-1-yl}-3-sulfanylpropan-1-one FORMUL KI1 C15 H17 Cl1 F3 N1 O2 S1 RESIDUE KI2 43 CONECT O1 2 C8 C19 CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C19 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 O1 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 4 N10 C12 C21 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 O1 C5 H191 H192 CONECT C21 4 C11 O22 C H21 CONECT O22 2 C21 H22 CONECT C 3 C21 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 O22 CONECT HXT 1 OXT END HET KI2 43 HETNAM KI2 3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACI HETNAM 2 KI2 D FORMUL KI2 C18 H19 N1 O5 RESIDUE KI9 23 CONECT CL1 1 C10 CONECT C10 3 CL1 C9 C11 CONECT C9 3 C10 CL2 C8 CONECT CL2 1 C9 CONECT C8 3 C9 CL3 C7 CONECT CL3 1 C8 CONECT C11 3 C10 C12 O14 CONECT C12 3 C11 C7 N13 CONECT C7 3 C8 C12 C4 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 N13 CONECT C2 3 C3 CL5 C1 CONECT CL5 1 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL6 C1 CONECT CL6 1 C6 CONECT C1 3 C2 C6 H1 CONECT N13 3 C12 C3 H13 CONECT O14 2 C11 H14 CONECT H14 1 O14 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H13 1 N13 END HET KI9 23 HETNAM KI9 2,3,4,6,8-PENTACHLORO-9H-CARBAZOL-1-OL FORMUL KI9 C12 H4 Cl5 N1 O1 RESIDUE KIA 20 CONECT O2 1 C4 CONECT C4 3 O2 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O3 C1 CONECT O3 2 C6 C7 CONECT C7 4 O3 H7 H7A H7B CONECT C1 3 C6 O1 C2 CONECT O1 1 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 O4 CONECT O4 2 C2 C8 CONECT C8 4 O4 H8 H8A H8B CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET KIA 20 HETSYN KIA 2,6-dimethoxy-p-benzoquinone HETNAM KIA 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione FORMUL KIA C8 H8 O4 RESIDUE KIB 22 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C6 C2 CONECT C6 3 C1 O3 C5 CONECT O3 2 C6 C7 CONECT C7 4 O3 H7 H7A H7B CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 O4 C3 CONECT O4 2 C2 C8 CONECT C8 4 O4 H8 H8A H8B CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O2 CONECT O2 2 C4 HO2 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H3 1 C3 CONECT HO2 1 O2 END HET KIB 22 HETNAM KIB 2,6-dimethoxybenzene-1,4-diol FORMUL KIB C8 H10 O4 RESIDUE KIF 28 CONECT C4 4 O4 C3 C5 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 N9 N H1 CONECT N9 3 C1 C8 H9 CONECT C8 3 N9 O8 C7 CONECT O8 1 C8 CONECT C7 3 C8 O7 N CONECT O7 1 C7 CONECT N 3 C1 C7 C5 CONECT C5 4 C4 N C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H9 1 N9 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET KIF 28 HETNAM KIF KIFUNENSINE FORMUL KIF C8 H12 N2 O6 RESIDUE KIJ 30 CONECT OAD 2 CAT H1 CONECT CAT 3 OAD CAP CAS CONECT CAP 3 CAT OAC CAJ CONECT OAC 2 CAP H2 CONECT CAJ 3 CAP CAQ H3 CONECT CAQ 3 CAJ CAN CAL CONECT CAN 3 CAQ OAB OAA CONECT OAB 2 CAN H4 CONECT OAA 1 CAN CONECT CAL 3 CAQ CAS H5 CONECT CAS 3 CAT CAL OAM CONECT OAM 2 CAS CAO CONECT CAO 3 OAM CAK CAH CONECT CAK 3 CAO CAR H6 CONECT CAH 3 CAO CAG H7 CONECT CAG 3 CAH CAI H8 CONECT CAI 3 CAG CAR H9 CONECT CAR 3 CAK CAI NAU CONECT NAU 3 CAR OAF OAE CONECT OAF 1 NAU CONECT OAE 1 NAU CONECT H1 1 OAD CONECT H2 1 OAC CONECT H3 1 CAJ CONECT H4 1 OAB CONECT H5 1 CAL CONECT H6 1 CAK CONECT H7 1 CAH CONECT H8 1 CAG CONECT H9 1 CAI END HET KIJ 30 HETNAM KIJ 3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid FORMUL KIJ C13 H9 N1 O7 RESIDUE KIM 55 CONECT N1 3 C4 C5 HN1 CONECT N3 2 C5 C8 CONECT C4 3 N1 C3 C18 CONECT C5 3 N1 N3 N2 CONECT C6 3 C7 N2 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N3 C7 N4 CONECT C10 3 C17 N4 C11 CONECT C13 3 C12 C14 C16 CONECT C15 4 C14 H15 H15A H15B CONECT C17 3 C10 C16 H17 CONECT C20 4 O2 H20 H20A H20B CONECT C21 3 C2 C19 O3 CONECT C22 4 O3 H22 H22A H22B CONECT C1 4 O1 H1 H1A H1B CONECT O1 2 C1 C2 CONECT C2 3 C21 O1 C3 CONECT C3 3 C4 C2 H3 CONECT N2 2 C5 C6 CONECT N4 3 C8 C10 C9 CONECT C9 4 N4 H9 H9A H9B CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 N5 CONECT N5 2 C14 N6 CONECT N6 3 N5 C16 HN6 CONECT C16 3 C13 C17 N6 CONECT C18 3 C4 C19 H18 CONECT C19 3 C21 C18 O2 CONECT O2 2 C20 C19 CONECT O3 2 C21 C22 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN6 1 N6 CONECT H18 1 C18 END HET KIM 55 HETNAM KIM N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5 HETNAM 2 KIM -trimethoxyphenyl)pyrimidine-2,4-diamine FORMUL KIM C22 H24 N6 O3 RESIDUE KIN 41 CONECT C11 3 C13 C09 H11 CONECT C13 3 C11 C05 H13 CONECT C21 3 C22 N19 C29 CONECT C22 3 C21 C24 H22 CONECT C24 3 C22 C26 H24 CONECT C27 3 C26 C29 H27 CONECT C32 3 C33 O31 C40 CONECT C33 3 C32 C35 H33 CONECT C35 3 C33 N37 H35 CONECT F01 1 C02 CONECT C02 4 F01 F03 F04 C05 CONECT F03 1 C02 CONECT F04 1 C02 CONECT C05 3 C13 C02 C06 CONECT C06 3 C05 C08 H06 CONECT C08 3 C06 C09 N15 CONECT C09 3 C11 C08 H09 CONECT N15 3 C08 C17 HN15 CONECT C17 3 N15 O18 N19 CONECT O18 1 C17 CONECT N19 3 C21 C17 HN19 CONECT C26 3 C24 C27 O31 CONECT C29 3 C21 C27 H29 CONECT O31 2 C32 C26 CONECT N37 2 C35 C38 CONECT C38 3 N37 C40 H38 CONECT C40 3 C32 C38 H40 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H06 1 C06 CONECT H09 1 C09 CONECT HN15 1 N15 CONECT HN19 1 N19 CONECT H29 1 C29 CONECT H38 1 C38 CONECT H40 1 C40 END HET KIN 41 HETNAM KIN 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHE HETNAM 2 KIN NYL]UREA FORMUL KIN C19 H14 F3 N3 O2 RESIDUE KIQ 48 CONECT C4 3 C5 C20 C3 CONECT C5 3 C4 O N7 CONECT C8 4 N7 C9 H81 H82 CONECT C15 3 N14 C16 N10 CONECT C20 3 C4 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C H22 CONECT C24 3 C25 C23 H24 CONECT F31 1 C30 CONECT C30 3 F31 C29 C23 CONECT C29 3 C30 C27 H29 CONECT C27 3 C29 F28 C25 CONECT F28 1 C27 CONECT C25 3 C24 C27 F26 CONECT F26 1 C25 CONECT C23 3 C22 C24 C30 CONECT C 4 C22 N C3 H CONECT N 3 C HN1 HN2 CONECT C3 4 C4 C H31 H32 CONECT O 1 C5 CONECT N7 3 C5 C8 C12 CONECT C12 4 N7 C11 H121 H122 CONECT C11 3 C12 N13 N10 CONECT N13 2 C11 N14 CONECT N14 2 C15 N13 CONECT C16 4 C15 F19 F18 F CONECT F19 1 C16 CONECT F18 1 C16 CONECT F 1 C16 CONECT N10 3 C15 C11 C9 CONECT C9 4 C8 N10 H91 H92 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 END HET KIQ 48 HETNAM KIQ (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZ HETNAM 2 KIQ OLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUORO HETNAM 3 KIQ PHENYL)CYCLOHEX-3-EN-1-AMINE FORMUL KIQ C19 H17 F6 N5 O1 RESIDUE KIR 117 CONECT C2 3 C3 N1 O2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 N1 H61 CONECT C7 3 C3 C8 O7 CONECT C8 3 C7 C9 C41 CONECT C20 4 C21 C19 O20 H201 CONECT C21 3 C20 C22 C44 CONECT C24 3 C25 C23 H241 CONECT C25 4 C24 N26 H251 H252 CONECT O4 2 C4 H41 CONECT O7 1 C7 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 4 C13 C15 O18 H141 CONECT C15 4 C14 C16 O15 H151 CONECT C16 4 C15 C17 O16 H161 CONECT C17 4 C16 C19 O18 H171 CONECT C19 4 C20 C17 C42 H191 CONECT C22 3 C21 C23 H221 CONECT C23 3 C24 C22 H231 CONECT O15 2 C15 HO51 CONECT N1 3 C2 C6 H11 CONECT O2 1 C2 CONECT C41 4 C8 H411 H412 H413 CONECT O16 2 C16 HO61 CONECT O18 2 C14 C17 CONECT C42 4 C19 H421 H422 H423 CONECT O20 2 C20 C43 CONECT C43 4 O20 H431 H432 H433 CONECT C44 4 C21 H441 H442 H443 CONECT N26 3 C25 C27 H261 CONECT C27 3 N26 O27 C28 CONECT O27 1 C27 CONECT C45 4 C46 C28 H451 H452 CONECT C46 4 C45 H461 H462 H463 CONECT C28 4 C27 C45 C29 H281 CONECT C29 4 C28 O29 C30 O34 CONECT O29 2 C29 H291 CONECT C30 4 C29 O30 C31 H301 CONECT O30 2 C30 HO01 CONECT C31 4 C30 O31 C32 H311 CONECT O31 2 C31 HO11 CONECT C32 4 C31 C47 C48 C33 CONECT C47 4 C32 H471 H472 H473 CONECT C48 4 C32 H481 H482 H483 CONECT C33 4 C32 O34 C35 H331 CONECT O34 2 C29 C33 CONECT C35 3 C33 C36 H351 CONECT C36 3 C35 C37 H361 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 4 C38 H391 H392 H393 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H201 1 C20 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H41 1 O4 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H221 1 C22 CONECT H231 1 C23 CONECT HO51 1 O15 CONECT H11 1 N1 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT HO61 1 O16 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H261 1 N26 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H281 1 C28 CONECT H291 1 O29 CONECT H301 1 C30 CONECT HO01 1 O30 CONECT H311 1 C31 CONECT HO11 1 O31 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H361 1 C36 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET KIR 117 HETSYN KIR MOCIMYCIN; DELVOMYCIN; MYC-8003 HETNAM KIR KIRROMYCIN FORMUL KIR C43 H60 N2 O12 RESIDUE KIU 34 CONECT OAA 1 CAP CONECT CAP 3 OAA OAC CAT CONECT OAC 2 CAP H1 CONECT CAT 3 CAP CAJ CAM CONECT CAJ 3 CAT CAS H2 CONECT CAM 3 CAT CAU H3 CONECT CAU 3 CAM CAQ CAK CONECT CAQ 3 CAU OAD OAB CONECT OAD 1 CAQ CONECT OAB 2 CAQ H4 CONECT CAK 3 CAU CAS H5 CONECT CAS 3 CAJ CAK OAO CONECT OAO 2 CAS CAN CONECT CAN 4 OAO CAR H6 H7 CONECT CAR 3 CAN CAL CAH CONECT CAL 3 CAR CAV H8 CONECT CAH 3 CAR CAG H9 CONECT CAG 3 CAH CAI H10 CONECT CAI 3 CAG CAV H11 CONECT CAV 3 CAL CAI NAW CONECT NAW 3 CAV OAF OAE CONECT OAF 1 NAW CONECT OAE 1 NAW CONECT H1 1 OAC CONECT H2 1 CAJ CONECT H3 1 CAM CONECT H4 1 OAB CONECT H5 1 CAK CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAL CONECT H9 1 CAH CONECT H10 1 CAG CONECT H11 1 CAI END HET KIU 34 HETNAM KIU 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid FORMUL KIU C15 H11 N1 O7 RESIDUE KIV 16 CONECT O1 2 C1 HO11 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 C3 O3 CONECT C3 4 C2 C4 C5 HC31 CONECT C4 4 C3 HC41 HC42 HC43 CONECT C5 4 C3 HC51 HC52 HC53 CONECT O3 1 C2 CONECT HO11 1 O1 CONECT HC31 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC53 1 C5 END HET KIV 16 HETSYN KIV ALPHA-KETOISOVALERIC ACID; KETOVALINE HETNAM KIV 3-METHYL-2-OXOBUTANOIC ACID FORMUL KIV C5 H8 O3 RESIDUE KIW 35 CONECT OAA 2 CAP H1 CONECT CAP 3 OAA OAC CAT CONECT OAC 1 CAP CONECT CAT 3 CAP CAJ CAM CONECT CAJ 3 CAT CAS H2 CONECT CAM 3 CAT CAU H3 CONECT CAU 3 CAM CAQ CAK CONECT CAQ 3 CAU OAD OAB CONECT OAD 2 CAQ H4 CONECT OAB 1 CAQ CONECT CAK 3 CAU CAS H5 CONECT CAS 3 CAJ CAK NAO CONECT NAO 3 CAS CAN H6 CONECT CAN 4 NAO CAR H7 H8 CONECT CAR 3 CAN CAL CAH CONECT CAL 3 CAR CAV H9 CONECT CAH 3 CAR CAG H10 CONECT CAG 3 CAH CAI H11 CONECT CAI 3 CAG CAV H12 CONECT CAV 3 CAL CAI NAW CONECT NAW 3 CAV OAF OAE CONECT OAF 1 NAW CONECT OAE 1 NAW CONECT H1 1 OAA CONECT H2 1 CAJ CONECT H3 1 CAM CONECT H4 1 OAD CONECT H5 1 CAK CONECT H6 1 NAO CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 CAL CONECT H10 1 CAH CONECT H11 1 CAG CONECT H12 1 CAI END HET KIW 35 HETNAM KIW 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid FORMUL KIW C15 H12 N2 O6 RESIDUE KJ2 43 CONECT C1 3 C2 C3 O8 CONECT C2 3 C1 C6 CL9 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C2 C5 H6 CONECT O7 2 C4 H7 CONECT O8 2 C1 H8 CONECT CL9 1 C2 CONECT C10 3 C5 C11 N14 CONECT C11 3 C10 C13 C15 CONECT N12 2 C13 N14 CONECT C13 3 C11 N12 H13 CONECT N14 3 C10 N12 H14 CONECT C15 3 C11 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C20 H17 CONECT C18 3 C19 C20 H18 CONECT C19 3 C15 C18 H19 CONECT C20 3 C17 C18 O21 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 H251 H252 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 O7 CONECT H8 1 O8 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 END HET KJ2 43 HETNAM KJ2 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLO HETNAM 2 KJ2 ROBENZENE-1,3-DIOL FORMUL KJ2 C18 H18 Cl1 N3 O3 RESIDUE KJ8 70 CONECT C35 4 N32 H1 H2 H3 CONECT N32 3 C35 C34 C31 CONECT C34 4 N32 H5 H6 H7 CONECT C31 4 N32 C30 H8 H9 CONECT C30 4 C31 C29 H10 H11 CONECT C29 3 C30 O33 N28 CONECT O33 1 C29 CONECT N28 3 C29 C26 H12 CONECT C26 3 N28 C27 C25 CONECT C27 3 C26 C16 H13 CONECT C25 3 C26 C24 H14 CONECT C24 3 C25 C23 H15 CONECT C23 3 C24 C16 H16 CONECT C16 3 C27 C23 C1 CONECT C1 3 C16 C5 C2 CONECT C5 3 C1 C4 C9 CONECT C2 3 C1 C10 O3 CONECT C10 3 C2 C11 C15 CONECT C11 3 C10 C12 H17 CONECT C12 3 C11 C13 H18 CONECT C13 3 C12 C14 H19 CONECT C14 3 C13 C15 H20 CONECT C15 3 C10 C14 H21 CONECT O3 2 C2 C4 CONECT C4 3 C5 O3 N6 CONECT N6 2 C4 C7 CONECT C7 3 N6 N8 H22 CONECT N8 2 C7 C9 CONECT C9 3 C5 N8 N CONECT N 3 C9 CA H23 CONECT CA 4 N C C17 H24 CONECT C 4 CA O H25 H26 CONECT O 2 C H27 CONECT C17 3 CA C18 C22 CONECT C18 3 C17 C19 H28 CONECT C19 3 C18 C20 H29 CONECT C20 3 C19 C21 H30 CONECT C21 3 C20 C22 H31 CONECT C22 3 C17 C21 H32 CONECT H1 1 C35 CONECT H2 1 C35 CONECT H3 1 C35 CONECT H5 1 C34 CONECT H6 1 C34 CONECT H7 1 C34 CONECT H8 1 C31 CONECT H9 1 C31 CONECT H10 1 C30 CONECT H11 1 C30 CONECT H12 1 N28 CONECT H13 1 C27 CONECT H14 1 C25 CONECT H15 1 C24 CONECT H16 1 C23 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C7 CONECT H23 1 N CONECT H24 1 CA CONECT H25 1 C CONECT H26 1 C CONECT H27 1 O CONECT H28 1 C18 CONECT H29 1 C19 CONECT H30 1 C20 CONECT H31 1 C21 CONECT H32 1 C22 END HET KJ8 70 HETNAM KJ8 N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylf HETNAM 2 KJ8 uro[2,3-d]pyrimidin-5-yl)phenyl]-N~3~,N~3~-dimethyl-bet HETNAM 3 KJ8 a-alaninamide FORMUL KJ8 C31 H31 N5 O3 RESIDUE KJQ 52 CONECT C3 3 C2 C6 C4 CONECT C2 3 C3 C1 C11 CONECT N8 2 C9 C6 CONECT C9 3 N8 N7 H1 CONECT C6 3 C3 N8 N CONECT C4 3 C3 N7 O5 CONECT C1 3 C2 O5 C10 CONECT C23 3 C25 C22 H2 CONECT C25 3 C23 C27 H3 CONECT C27 3 C25 C26 H4 CONECT C26 3 C27 C24 H5 CONECT C24 3 C26 C22 H6 CONECT C22 3 C23 C24 CA CONECT CA 4 C22 C N H7 CONECT C 4 CA O H8 H9 CONECT O 2 C H10 CONECT N 3 C6 CA H11 CONECT N7 2 C9 C4 CONECT O5 2 C4 C1 CONECT C10 3 C1 C14 C15 CONECT C14 3 C10 C17 H12 CONECT C17 3 C14 C21 H13 CONECT C21 3 C17 C18 H14 CONECT C18 3 C21 C15 H15 CONECT C15 3 C10 C18 H16 CONECT C11 3 C2 C13 C12 CONECT C13 3 C11 C16 H17 CONECT C16 3 C13 C20 H18 CONECT C20 3 C16 C19 H19 CONECT C19 3 C20 C12 H20 CONECT C12 3 C11 C19 H21 CONECT H1 1 C9 CONECT H2 1 C23 CONECT H3 1 C25 CONECT H4 1 C27 CONECT H5 1 C26 CONECT H6 1 C24 CONECT H7 1 CA CONECT H8 1 C CONECT H9 1 C CONECT H10 1 O CONECT H11 1 N CONECT H12 1 C14 CONECT H13 1 C17 CONECT H14 1 C21 CONECT H15 1 C18 CONECT H16 1 C15 CONECT H17 1 C13 CONECT H18 1 C16 CONECT H19 1 C20 CONECT H20 1 C19 CONECT H21 1 C12 END HET KJQ 52 HETNAM KJQ (2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2 HETNAM 2 KJQ -phenylethanol FORMUL KJQ C26 H21 N3 O2 RESIDUE KJR 59 CONECT C24 4 C23 H1 H2 H3 CONECT C23 3 C24 O25 N22 CONECT O25 1 C23 CONECT N22 3 C23 C20 H4 CONECT C20 3 N22 C21 C19 CONECT C21 3 C20 C16 H5 CONECT C19 3 C20 C18 H6 CONECT C18 3 C19 C17 H7 CONECT C17 3 C18 C16 H8 CONECT C16 3 C21 C17 C15 CONECT C15 3 C16 C1 C14 CONECT C1 3 C15 C2 C6 CONECT C14 3 C15 C26 O13 CONECT C26 3 C14 C27 C31 CONECT C27 3 C26 C28 H9 CONECT C28 3 C27 C29 H10 CONECT C29 3 C28 C30 H11 CONECT C30 3 C29 C31 H12 CONECT C31 3 C26 C30 H13 CONECT O13 2 C14 C2 CONECT C2 3 C1 O13 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 H14 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 N CONECT N 3 C6 CA H15 CONECT CA 4 N C C7 H16 CONECT C 4 CA O H17 H18 CONECT O 2 C H19 CONECT C7 3 CA C8 C12 CONECT C8 3 C7 C9 H20 CONECT C9 3 C8 C10 H21 CONECT C10 3 C9 C11 H22 CONECT C11 3 C10 C12 H23 CONECT C12 3 C7 C11 H24 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 N22 CONECT H5 1 C21 CONECT H6 1 C19 CONECT H7 1 C18 CONECT H8 1 C17 CONECT H9 1 C27 CONECT H10 1 C28 CONECT H11 1 C29 CONECT H12 1 C30 CONECT H13 1 C31 CONECT H14 1 C4 CONECT H15 1 N CONECT H16 1 CA CONECT H17 1 C CONECT H18 1 C CONECT H19 1 O CONECT H20 1 C8 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H23 1 C11 CONECT H24 1 C12 END HET KJR 59 HETNAM KJR N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylf HETNAM 2 KJR uro[2,3-d]pyrimidin-5-yl)phenyl]acetamide FORMUL KJR C28 H24 N4 O3 RESIDUE KJV 73 CONECT C35 4 N34 H1 H2 H3 CONECT N34 3 C35 C36 C33 CONECT C36 4 N34 H5 H6 H7 CONECT C33 4 N34 C32 H8 H9 CONECT C32 4 C33 C31 H10 H11 CONECT C31 4 C32 C29 H12 H13 CONECT C29 3 C31 O30 N28 CONECT O30 1 C29 CONECT N28 3 C29 C21 H14 CONECT C21 3 N28 C22 C20 CONECT C22 3 C21 C10 H15 CONECT C20 3 C21 C19 H16 CONECT C19 3 C20 C18 H17 CONECT C18 3 C19 C10 H18 CONECT C10 3 C22 C18 C7 CONECT C7 3 C10 C1 C8 CONECT C1 3 C7 C2 C6 CONECT C8 3 C7 C11 O9 CONECT C11 3 C8 C23 C27 CONECT C23 3 C11 C24 H19 CONECT C24 3 C23 C25 H20 CONECT C25 3 C24 C26 H21 CONECT C26 3 C25 C27 H22 CONECT C27 3 C11 C26 H23 CONECT O9 2 C8 C2 CONECT C2 3 C1 O9 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 H24 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 N CONECT N 3 C6 CA H25 CONECT CA 4 N C C12 H26 CONECT C 4 CA O H27 H28 CONECT O 2 C H29 CONECT C12 3 CA C13 C17 CONECT C13 3 C12 C14 H30 CONECT C14 3 C13 C15 H31 CONECT C15 3 C14 C16 H32 CONECT C16 3 C15 C17 H33 CONECT C17 3 C12 C16 H34 CONECT H1 1 C35 CONECT H2 1 C35 CONECT H3 1 C35 CONECT H5 1 C36 CONECT H6 1 C36 CONECT H7 1 C36 CONECT H8 1 C33 CONECT H9 1 C33 CONECT H10 1 C32 CONECT H11 1 C32 CONECT H12 1 C31 CONECT H13 1 C31 CONECT H14 1 N28 CONECT H15 1 C22 CONECT H16 1 C20 CONECT H17 1 C19 CONECT H18 1 C18 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C4 CONECT H25 1 N CONECT H26 1 CA CONECT H27 1 C CONECT H28 1 C CONECT H29 1 O CONECT H30 1 C13 CONECT H31 1 C14 CONECT H32 1 C15 CONECT H33 1 C16 CONECT H34 1 C17 END HET KJV 73 HETNAM KJV 4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethy HETNAM 2 KJV l]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butan HETNAM 3 KJV amide FORMUL KJV C32 H33 N5 O3 RESIDUE KJZ 51 CONECT C 3 O CA OXT CONECT N 3 CA NAU CAY CONECT O 1 C CONECT CA 4 C N HA HAA CONECT OAB 1 CAX CONECT OAC 1 CAY CONECT CLAE 1 CAZ CONECT CAF 3 NAU CBA HAF CONECT CAG 3 CAH CAL HAG CONECT CAH 3 CAG CAN HAH CONECT CAI 3 CAJ CAO HAI CONECT CAJ 3 CAI CAQ HAJ CONECT CAK 3 CAM CAP HAK CONECT CAL 3 CAG CAZ HAL CONECT CAM 3 CAK CBA HAM CONECT CAN 3 CAH CBB HAN CONECT CAO 3 CAI CBC HAO CONECT CAP 3 CAK CBC HAP CONECT CAQ 3 CAJ CBD HAQ CONECT CAR 4 CAS CAX HAR HARA CONECT CAS 4 CAR CAY HAS HASA CONECT NAU 2 N CAF CONECT NAV 3 CAX CBB HNAV CONECT CAX 3 OAB CAR NAV CONECT CAY 3 N OAC CAS CONECT CAZ 3 CLAE CAL CBB CONECT CBA 3 CAF CAM CBD CONECT CBB 3 CAN NAV CAZ CONECT CBC 3 CAO CAP CBD CONECT CBD 3 CAQ CBA CBC CONECT OXT 2 C HOXT CONECT HA 1 CA CONECT HAA 1 CA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAV 1 NAV CONECT HOXT 1 OXT END HET KJZ 51 HETNAM KJZ [(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(na HETNAM 2 KJZ phthalen-1-ylmethylidene)hydrazino]acetic acid FORMUL KJZ C23 H20 Cl1 N3 O4 RESIDUE KK1 52 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 H4 H5 CONECT C03 4 C02 C04 H6 H7 CONECT C04 4 C03 C05 H8 H9 CONECT C05 4 C04 C06 H10 H11 CONECT C06 4 C05 C07 H12 H13 CONECT C07 4 C06 C08 H14 H15 CONECT C08 4 C07 N09 H16 H17 CONECT N09 3 C08 C10 H18 CONECT C10 3 N09 C11 N16 CONECT C11 3 C10 C12 H19 CONECT C12 3 C11 N13 C17 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 N16 CONECT N15 3 C14 H20 H21 CONECT N16 2 C10 C14 CONECT C17 3 C12 C18 C24 CONECT C18 3 C17 C19 H22 CONECT C19 3 C18 C20 H23 CONECT C20 3 C19 O21 C23 CONECT O21 2 C20 C22 CONECT C22 4 O21 H24 H25 H26 CONECT C23 3 C20 C24 H27 CONECT C24 3 C17 C23 H28 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C03 CONECT H7 1 C03 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C05 CONECT H11 1 C05 CONECT H12 1 C06 CONECT H13 1 C06 CONECT H14 1 C07 CONECT H15 1 C07 CONECT H16 1 C08 CONECT H17 1 C08 CONECT H18 1 N09 CONECT H19 1 C11 CONECT H20 1 N15 CONECT H21 1 N15 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H27 1 C23 CONECT H28 1 C24 END HET KK1 52 HETNAM KK1 6-(4-methoxyphenyl)-N~4~-octylpyrimidine-2,4-diamine FORMUL KK1 C19 H28 N4 O1 RESIDUE KK2 38 CONECT C1 4 C2 N2 H1 H2 CONECT C2 4 C1 O1 H3 H4 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H5 H6 CONECT C4 4 C3 N2 H7 H8 CONECT N2 3 C1 C4 C6 CONECT C6 3 N2 C5 N1 CONECT C5 3 C6 C8 H9 CONECT N1 2 C6 C7 CONECT C7 3 N1 N4 N3 CONECT N4 3 C7 H10 H11 CONECT N3 2 C7 C8 CONECT C8 3 C5 N3 C9 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 C12 H13 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 F1 F2 F3 CONECT F1 1 C13 CONECT F2 1 C13 CONECT F3 1 C13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C9 C14 H15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 N4 CONECT H11 1 N4 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 END HET KK2 38 HETNAM KK2 4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimid HETNAM 2 KK2 in-2-amine FORMUL KK2 C15 H15 F3 N4 O1 RESIDUE KK3 43 CONECT C1 4 C3 N2 H1 H2 CONECT C3 4 C1 C7 H3 H4 CONECT C7 4 C3 C8 C9 H5 CONECT C8 4 C7 H6 H7 H8 CONECT C9 4 C7 C10 H9 H10 CONECT C10 4 C9 N2 H11 H12 CONECT N2 3 C1 C10 C4 CONECT C4 3 N2 C5 N3 CONECT C5 3 C4 C6 H13 CONECT N3 2 C4 C2 CONECT C2 3 N3 N4 N1 CONECT N4 3 C2 H14 H15 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 C11 CONECT C11 3 C6 C12 C17 CONECT C12 3 C11 C13 H16 CONECT C13 3 C12 C14 H17 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 F1 F2 F3 CONECT F1 1 C15 CONECT F2 1 C15 CONECT F3 1 C15 CONECT C16 3 C14 C17 H18 CONECT C17 3 C11 C16 H19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C5 CONECT H14 1 N4 CONECT H15 1 N4 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C16 CONECT H19 1 C17 END HET KK3 43 HETNAM KK3 4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl HETNAM 2 KK3 ]pyrimidin-2-amine FORMUL KK3 C17 H19 F3 N4 RESIDUE KKA 36 CONECT C 4 N C1 C9 H CONECT N 3 C HN HNA CONECT O 1 C4 CONECT S 2 C7 HS CONECT C1 4 C C2 H1 H1A CONECT N1 3 C4 C5 HN1 CONECT O1 2 C8 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 C8 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C9 HO3 CONECT C4 3 O N1 C3 CONECT O4 1 C9 CONECT C5 4 N1 C6 C8 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 S C6 H7 H7A CONECT C8 3 O1 O2 C5 CONECT C9 3 C O3 O4 CONECT H 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HS 1 S CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 END HET KKA 36 HETNAM KKA (2S)-2-azanyl-6-oxidanylidene-6-[[(2S)-1-oxidanyl-1-oxi HETNAM 2 KKA danylidene-4-sulfanyl-butan-2-yl]amino]hexanoic acid FORMUL KKA C10 H18 N2 O5 S1 RESIDUE KKJ 48 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C7 H2 CONECT C3 4 C2 C4 C13 H3 CONECT C4 3 C3 O5 O6 CONECT O5 2 C4 HO5 CONECT O6 1 C4 CONECT C7 4 C2 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C3 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET KKJ 48 HETNAM KKJ (2S,3R)-2-hexyl-3-hydroxynonanoic acid FORMUL KKJ C15 H30 O3 RESIDUE KKK 64 CONECT C1 3 N1 N2 H1 CONECT N1 3 C1 C3 C4 CONECT O1 2 C5 C6 CONECT CL1 1 C11 CONECT C2 3 N2 C3 H2 CONECT N2 2 C1 C2 CONECT O2 2 C5 C7 CONECT CL2 1 C9 CONECT C3 3 N1 C2 H3 CONECT N3 3 C18 C21 C24 CONECT O3 2 C14 C15 CONECT C4 4 N1 C5 H4 H4A CONECT N4 3 C22 C23 C25 CONECT O4 1 C25 CONECT C5 4 O1 O2 C4 C8 CONECT C6 4 O1 C7 C14 H6 CONECT C7 4 O2 C6 H7 H7A CONECT C8 3 C5 C9 C13 CONECT C9 3 CL2 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 CL1 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 O3 C6 H14 H14A CONECT C15 3 O3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 N3 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 N3 C22 H21 H21A CONECT C22 4 N4 C21 H22 H22A CONECT C23 4 N4 C24 H23 H23A CONECT C24 4 N3 C23 H24 H24A CONECT C25 3 N4 O4 C26 CONECT C26 4 C25 H26 H26A H26B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET KKK 64 HETNAM KKK 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-im HETNAM 2 KKK idazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)pip HETNAM 3 KKK erazine FORMUL KKK C26 H28 Cl2 N4 O4 RESIDUE KKN 17 CONECT O01 2 C02 C06 CONECT C02 3 O01 C03 H1 CONECT C03 3 C02 C04 O10 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H2 CONECT C06 3 O01 C05 H3 CONECT C07 3 C04 C08 C11 CONECT C08 3 C07 O09 O10 CONECT O09 1 C08 CONECT O10 2 C03 C08 CONECT C11 4 C07 H5 H6 H7 CONECT H1 1 C02 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C11 END HET KKN 17 HETNAM KKN 3-methyl-2H-furo[2,3-c]pyran-2-one FORMUL KKN C8 H6 O3 RESIDUE KKR 76 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H31C H32C H33C CONECT C4 3 C2 C5 H4C CONECT C5 3 C4 O6 C7 CONECT O6 1 C5 CONECT C7 4 C5 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 N11 C15 H161 H162 CONECT C17 4 N14 C18 H171 H172 CONECT C18 3 C17 C19 S26 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C25 CONECT N21 2 C20 C22 CONECT C22 3 N21 N23 C33 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 N27 CONECT C25 3 C20 C24 S26 CONECT S26 2 C18 C25 CONECT N27 3 C24 C28 C32 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H311 H312 CONECT C32 4 N27 C31 H321 H322 CONECT C33 3 C22 C34 C41 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 N38 C41 CONECT N38 3 C37 N39 H38 CONECT N39 2 N38 C40 CONECT C40 3 N39 C41 H40 CONECT C41 3 C33 C37 C40 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H4C 1 C4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 N38 CONECT H40 1 C40 END HET KKR 76 HETSYN KKR 1-[4-[[2-(1H-indazol-4-yl)-4-morpholinthieno[3,2-d]pyri HETSYN 2 KKR midin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1 HETSYN 3 KKR ,4-dione HETNAM KKR 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2- HETNAM 2 KKR d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5 HETNAM 3 KKR -ene-1,4-dione FORMUL KKR C30 H35 N7 O3 S1 RESIDUE KKT 47 CONECT CAW 3 CAX CAV HAW CONECT CAX 3 CAW CBA HAX CONECT CBA 3 CAX CAZ HBA CONECT CAZ 3 CBA CAY HAZ CONECT CAY 3 CAZ CAV HAY CONECT CAV 3 CAW CAY CAU CONECT CAU 4 CAV NAN HAU1 HAU2 CONECT NAN 3 CAU CAO CAM CONECT CAO 3 NAN NAP CAF CONECT NAP 3 CAO HAP1 HAP2 CONECT CAM 3 NAN OAL NAD CONECT OAL 1 CAM CONECT NAD 3 CAM CAE HAD CONECT CAE 3 NAD OAA CAF CONECT OAA 1 CAE CONECT CAF 3 CAO CAE NAG CONECT NAG 3 CAF CAB SAH CONECT CAB 4 NAG HAB1 HAB2 HAB3 CONECT SAH 4 NAG OAC OAQ CAI CONECT OAC 1 SAH CONECT OAQ 1 SAH CONECT CAI 4 SAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAT HAK1 HAK2 CONECT CAT 4 CAK HAT1 HAT2 HAT3 CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAP1 1 NAP CONECT HAP2 1 NAP CONECT HAD 1 NAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT END HET KKT 47 HETNAM KKT N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid HETNAM 2 KKT in-5-yl)-N-methylbutane-1-sulfonamide FORMUL KKT C16 H22 N4 O4 S1 RESIDUE KLG 31 CONECT O3 1 C10 CONECT C10 3 O3 N1 C9 CONECT N1 3 C10 O4 H13 CONECT O4 2 N1 H14 CONECT C9 4 C10 N2 H9 H9A CONECT N2 3 C9 S1 HN2 CONECT S1 4 N2 O1 O2 C8 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C8 4 S1 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 3 C7 C3 C5 CONECT C3 3 C6 C1 H3 CONECT C1 3 C3 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C2 H4 CONECT C2 3 C1 C4 H2 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H13 1 N1 CONECT H14 1 O4 END HET KLG 31 HETNAM KLG N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide FORMUL KLG C10 H14 N2 O4 S1 RESIDUE KLH 38 CONECT O4 1 C13 CONECT C13 3 O4 N1 C1 CONECT N1 3 C13 O2 H17 CONECT O2 2 N1 H18 CONECT C1 4 C13 N2 C3 H1 CONECT N2 3 C1 C4 S1 CONECT C4 4 N2 C6 H4 H4A CONECT C6 4 C4 C3 H6 H6A CONECT C3 4 C1 C6 H3 H3A CONECT S1 4 N2 O1 O3 C7 CONECT O1 1 S1 CONECT O3 1 S1 CONECT C7 4 S1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C2 H10 CONECT C2 3 C10 C5 H2 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C5 H12 CONECT C5 3 C2 C12 H5 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H5 1 C5 CONECT H17 1 N1 CONECT H18 1 O2 END HET KLH 38 HETNAM KLH N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide FORMUL KLH C13 H18 N2 O4 S1 RESIDUE KLI 69 CONECT N01 3 C09 C12 C17 CONECT N02 2 C15 C16 CONECT N03 2 C15 O38 CONECT N04 3 C07 C25 C28 CONECT N05 3 C26 C27 C29 CONECT C06 3 C07 C11 F43 CONECT C07 3 N04 C06 C08 CONECT C08 3 C07 C09 H08 CONECT C09 3 N01 C08 C10 CONECT C10 3 C09 C11 C14 CONECT C11 3 C06 C10 H11 CONECT C12 3 N01 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 3 C10 C13 O37 CONECT C15 3 N02 N03 C13 CONECT C16 3 N02 C30 O38 CONECT C17 4 N01 C18 H17 H17A CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 F42 CONECT C24 4 C21 F39 F40 F41 CONECT C25 4 N04 C26 H25 H25A CONECT C26 4 N05 C25 H26 H26A CONECT C27 4 N05 C28 H27 H27A CONECT C28 4 N04 C27 H28 H28A CONECT C29 4 N05 H29 H29A H29B CONECT C30 4 C16 C31 H30 H30A CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT O37 1 C14 CONECT O38 2 N03 C16 CONECT F39 1 C24 CONECT F40 1 C24 CONECT F41 1 C24 CONECT F42 1 C23 CONECT F43 1 C06 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET KLI 69 HETNAM KLI 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro- HETNAM 2 KLI 4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)qu HETNAM 3 KLI inolin-4(1H)-one FORMUL KLI C31 H26 F5 N5 O2 RESIDUE KLJ 35 CONECT C1 4 C2 C8 H1 H1A CONECT N1 3 S1 C11 HN1 CONECT O1 2 C5 C9 CONECT S1 4 N1 O3 O5 C8 CONECT C2 3 C1 C3 C6 CONECT N2 3 O4 C10 H15 CONECT O2 1 C10 CONECT C3 3 C2 C4 H3 CONECT O3 1 S1 CONECT C4 3 C3 C5 H4 CONECT O4 2 N2 H16 CONECT C5 3 O1 C4 C7 CONECT O5 1 S1 CONECT C6 3 C2 C7 H6 CONECT C7 3 C5 C6 H7 CONECT C8 4 C1 S1 H8 H8A CONECT C9 4 O1 H9 H9A H9B CONECT C10 3 N2 O2 C11 CONECT C11 4 N1 C10 H11 H11A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 N2 CONECT H16 1 O4 END HET KLJ 35 HETNAM KLJ N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glyc HETNAM 2 KLJ inamide FORMUL KLJ C11 H16 N2 O5 S1 RESIDUE KLN 64 CONECT N1 3 C1 C3 C4 CONECT C1 3 N1 N2 H1 CONECT N2 2 C1 C2 CONECT C2 3 N2 C3 H2 CONECT C3 3 N1 C2 H3 CONECT C4 4 N1 C5 H4C1 H4C2 CONECT C5 4 C4 O1 O2 C8 CONECT O1 2 C5 C6 CONECT C6 4 O1 C7 C14 H6 CONECT C7 4 C6 O2 H7C1 H7C2 CONECT O2 2 C5 C7 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 CL2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT CL1 1 C11 CONECT C14 4 C6 O3 H141 H142 CONECT O3 2 C14 C15 CONECT C15 3 O3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N3 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N3 3 C18 C21 C24 CONECT C21 4 N3 C22 H211 H212 CONECT C22 4 C21 N4 H221 H222 CONECT N4 3 C22 C23 C25 CONECT C23 4 N4 C24 H231 H232 CONECT C24 4 N3 C23 H241 H242 CONECT C25 3 N4 O4 C26 CONECT O4 1 C25 CONECT C26 4 C25 H261 H262 H263 CONECT CL2 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET KLN 64 HETNAM KLN 1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IM HETNAM 2 KLN IDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIP HETNAM 3 KLN ERAZINE FORMUL KLN C26 H28 Cl2 N4 O4 RESIDUE KLS 26 CONECT CAM 4 NAL HAM1 HAM2 HAM3 CONECT NAL 3 CAM CAK HAL CONECT CAK 3 NAL OAJ NAN CONECT OAJ 1 CAK CONECT NAN 3 CAK CAB HAN CONECT CAB 3 NAN NAA NAC CONECT NAA 2 CAB HAA CONECT NAC 3 CAB CAD HAC CONECT CAD 3 NAC CAE CAI CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAD CAH HAI CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM CONECT HAL 1 NAL CONECT HAN 1 NAN CONECT HAA 1 NAA CONECT HAC 1 NAC CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH END HET KLS 26 HETNAM KLS 1-METHYL-3-(N-PHENYLCARBAMIMIDOYL)UREA FORMUL KLS C9 H12 N4 O1 RESIDUE KLT 33 CONECT O1 1 S1 CONECT S1 4 O1 O2 N1 C1 CONECT O2 1 S1 CONECT N1 3 S1 HN1 HN1A CONECT C1 3 S1 C2 C3 CONECT C2 3 C1 C6 H2 CONECT C3 3 C1 CL1 C4 CONECT CL1 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C2 C5 C7 CONECT C7 4 C6 O8 C9 N2 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 C15 CONECT C15 3 C14 O3 N2 CONECT O3 1 C15 CONECT N2 3 C7 C15 HN2 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN2 1 N2 END HET KLT 33 HETSYN KLT chlorthalidone HETNAM KLT 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benze HETNAM 2 KLT nesulfonamide FORMUL KLT C14 H11 Cl1 N2 O4 S1 RESIDUE KLV 26 CONECT C 4 C1 H HA HB CONECT O 1 C3 CONECT P 4 O2 O3 O4 O5 CONECT C1 3 C C2 C5 CONECT O1 2 C3 C4 CONECT C2 3 C1 C3 H2 CONECT O2 2 P C8 CONECT C3 3 O O1 C2 CONECT O3 2 P HO3 CONECT C4 3 O1 C5 C9 CONECT O4 1 P CONECT C5 3 C1 C4 C6 CONECT O5 2 P HO5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 O2 C7 C9 CONECT C9 3 C4 C8 H9 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 END HET KLV 26 HETSYN KLV 4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate HETNAM KLV 4-methylumbelliferyl phosphate FORMUL KLV C10 H9 O6 P1 RESIDUE KLW 19 CONECT N 3 C7 HN HNA CONECT C1 3 C2 C6 H1 CONECT O1 1 C7 CONECT C2 3 C1 C3 H2 CONECT O2 2 C8 HO2 CONECT C3 3 C2 C4 H3 CONECT O3 1 C8 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 N O1 C5 CONECT C8 3 O2 O3 C4 CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H6 1 C6 END HET KLW 19 HETNAM KLW 2-carbamoylbenzoic acid FORMUL KLW C8 H7 N1 O3 RESIDUE KM0 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 CL19 CONECT C13 3 C12 C14 C18 CONECT C14 3 C9 C13 N15 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT CL19 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET KM0 31 HETNAM KM0 8-(benzyloxy)-5-chloroquinoline FORMUL KM0 C16 H12 Cl1 N1 O1 RESIDUE KM1 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL20 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 CL19 CONECT C13 3 C12 C14 C18 CONECT C14 3 C9 C13 N15 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT CL19 1 C12 CONECT CL20 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET KM1 31 HETNAM KM1 5-chloro-8-[(3-chlorobenzyl)oxy]quinoline FORMUL KM1 C16 H11 Cl2 N1 O1 RESIDUE KMB 38 CONECT C4 4 N4 C6 H41 H42 CONECT N4 3 C4 HN41 HN42 CONECT C6 3 C4 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 N3 C41 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 3 C8 C7 HN1 CONECT C7 3 N1 O1 C41 CONECT O1 1 C7 CONECT C41 3 C3 C7 C5 CONECT C5 3 C6 C41 H5 CONECT C9 4 C2 S1 H91 H92 CONECT S1 2 C9 C10 CONECT C10 3 S1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET KMB 38 HETNAM KMB 2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZO HETNAM 2 KMB LIN-4-ONE FORMUL KMB C16 H16 N4 O1 S1 RESIDUE KME 40 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 C10 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 C9 CONECT C8 4 C7 O8 H8 H8A CONECT O8 2 C8 HO8 CONECT C9 4 O7 H9 H9A H9B CONECT C10 3 O2 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 H12 H12A H12B CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HO1B 1 O1B END HET KME 40 HETNAM KME (1E)-prop-1-en-1-yl 3-deoxy-7-O-methyl-alpha-D-manno-oc HETNAM 2 KME t-2-ulopyranosidonic acid FORMUL KME C12 H20 O8 RESIDUE KMH 21 CONECT N 3 CB HN1 HN2 CONECT CB 4 N CG CA HB CONECT CG 4 CB HG1C HG2C HG3C CONECT CE 3 OF1 OF2 C2 CONECT OF1 1 CE CONECT OF2 2 CE HF2 CONECT CA 4 CB C HA1C HA2C CONECT C 3 CA C2 O CONECT C2 4 CE C H21C H22C CONECT O 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT HB 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HG3C 1 CG CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HF2 1 OF2 END HET KMH 21 HETNAM KMH (5S)-5-AMINO-3-OXO-HEXANOIC ACID FORMUL KMH C6 H11 N1 O3 RESIDUE KMP 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O30 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O29 CONECT C9 3 C3 C10 O13 CONECT C10 3 C9 C11 O27 CONECT C11 3 C10 C14 O12 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O12 2 C4 C11 CONECT O13 1 C9 CONECT O24 2 C17 H24 CONECT O27 2 C10 H27 CONECT O29 2 C6 H29 CONECT O30 2 C2 H30 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 O24 CONECT H27 1 O27 CONECT H29 1 O29 CONECT H30 1 O30 END HET KMP 31 HETSYN KMP KAEMPHEROL HETNAM KMP 3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE FORMUL KMP C15 H10 O6 RESIDUE KMT 17 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C2 3 C1 O5 C3 CONECT O5 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 S1 H41 H42 CONECT S1 2 C4 C5 CONECT C5 4 S1 H51 H52 H53 CONECT HO1 1 O1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET KMT 17 HETNAM KMT 4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID FORMUL KMT C5 H8 O3 S1 RESIDUE KMY 20 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 3 C02 O04 H03 CONECT O04 2 N03 H04 CONECT C05 3 C02 S06 C13 CONECT S06 2 C05 C07 CONECT C07 3 S06 C08 C12 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 C13 CONECT C13 3 C05 C12 CL CONECT CL 1 C13 CONECT H03 1 N03 CONECT H04 1 O04 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 END HET KMY 20 HETNAM KMY 3-chlorobenzothiophene-2-carbohydroxamic acid FORMUL KMY C9 H6 Cl1 N1 O2 S1 RESIDUE KN0 43 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE CAG CONECT CAE 3 CAD CAF NAI CONECT CAF 3 CAA CAE CAY CONECT CAG 3 CAD NAH CAJ CONECT NAH 2 CAG NAI CONECT NAI 3 CAE NAH CAK CONECT CAJ 3 CAG CAL CAP CONECT CAK 4 NAI CAS HAK HAKA CONECT CAL 3 CAJ CAM HAL CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAO OAR CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAJ CAO OAQ CONECT OAQ 2 CAP HOAQ CONECT OAR 2 CAN HOAR CONECT CAS 3 CAK CAT CAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAS CAW HAX CONECT CAY 4 CAF FAZ FBA FBB CONECT FAZ 1 CAY CONECT FBA 1 CAY CONECT FBB 1 CAY CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET KN0 43 HETNAM KN0 4-[1-benzyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene HETNAM 2 KN0 -1,3-diol FORMUL KN0 C21 H15 F3 N2 O2 RESIDUE KN1 37 CONECT CAA 3 CAG HAA1 HAA2 CONECT CAG 3 CAA CAN HAG CONECT CAN 4 CAG NAW HAN1 HAN2 CONECT NAW 3 CAN NAO CAV CONECT NAO 2 NAW CAS CONECT CAV 3 NAW CAT CAU CONECT CAT 3 CAV CAX CAJ CONECT CAX 4 CAT FAE FAF FAD CONECT FAE 1 CAX CONECT FAF 1 CAX CONECT FAD 1 CAX CONECT CAJ 3 CAT CAH HAJ CONECT CAH 3 CAJ CAL HAH CONECT CAL 3 CAH CAU HAL CONECT CAU 3 CAV CAL CAS CONECT CAS 3 NAO CAU CAR CONECT CAR 3 CAS CAK CAQ CONECT CAK 3 CAR CAI HAK CONECT CAI 3 CAK CAP HAI CONECT CAP 3 CAI OAB CAM CONECT OAB 2 CAP HOAB CONECT CAM 3 CAP CAQ HAM CONECT CAQ 3 CAR CAM OAC CONECT OAC 2 CAQ HOAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAG 1 CAG CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HOAB 1 OAB CONECT HAM 1 CAM CONECT HOAC 1 OAC END HET KN1 37 HETNAM KN1 4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene- HETNAM 2 KN1 1,3-diol FORMUL KN1 C17 H13 F3 N2 O2 RESIDUE KN2 28 CONECT OAC 2 CAN HOAC CONECT CAN 3 OAC CAH CAO CONECT CAH 3 CAN CAL HAH CONECT CAL 3 CAH OAA CAD CONECT OAA 2 CAL HOAA CONECT CAD 3 CAL CAE HAD CONECT CAE 3 CAD CAO HAE CONECT CAO 3 CAN CAE CAP CONECT CAP 3 CAO CAR N1J CONECT CAR 3 CAP CAG CAQ CONECT CAG 3 CAR CAF HAG CONECT CAF 3 CAG CAM HAF CONECT CAM 3 CAF OAB CAI CONECT OAB 2 CAM HOAB CONECT CAI 3 CAM CAQ HAI CONECT CAQ 3 CAR CAI N1K CONECT N1K 3 CAQ N1J HN1K CONECT N1J 2 CAP N1K CONECT HOAC 1 OAC CONECT HAH 1 CAH CONECT HOAA 1 OAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HOAB 1 OAB CONECT HAI 1 CAI CONECT HN1K 1 N1K END HET KN2 28 HETNAM KN2 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL FORMUL KN2 C13 H10 N2 O3 RESIDUE KN3 43 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE CAG CONECT CAE 3 CAD CAF NAI CONECT CAF 3 CAA CAE CAW CONECT CAG 3 CAD NAH CAJ CONECT NAH 2 CAG NAI CONECT NAI 3 CAE NAH CAK CONECT CAJ 3 CAG CAP CAT CONECT CAK 4 NAI CAL HAK HAKA CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAN CAO CONECT CAN 4 CAM HAN HANA HANB CONECT CAO 4 CAM HAO HAOA HAOB CONECT CAP 3 CAJ CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS OAV CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAJ CAS OAU CONECT OAU 2 CAT HOAU CONECT OAV 2 CAR HOAV CONECT CAW 4 CAF FAX FAY FAZ CONECT FAX 1 CAW CONECT FAY 1 CAW CONECT FAZ 1 CAW CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAOB 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HOAU 1 OAU CONECT HOAV 1 OAV END HET KN3 43 HETNAM KN3 4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-ind HETNAM 2 KN3 azol-3-yl]benzene-1,3-diol FORMUL KN3 C19 H17 F3 N2 O2 RESIDUE KNA 29 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 END HET KNA 29 HETNAM KNA nonanoic acid FORMUL KNA C9 H18 O2 RESIDUE KNB 19 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C CB N H21 CONECT CB 4 CA S H111 H112 CONECT S 4 CB O2 CS O1 CONECT O2 1 S CONECT CS 4 S H281 H282 H283 CONECT O1 1 S CONECT N 3 CA HN1 H2 CONECT H21 1 CA CONECT H111 1 CB CONECT H112 1 CB CONECT H281 1 CS CONECT H282 1 CS CONECT H283 1 CS CONECT HN1 1 N CONECT OXT 2 C HXT CONECT H2 1 N CONECT HXT 1 OXT END HET KNB 19 HETNAM KNB 3-(methylsulfonyl)-L-alanine FORMUL KNB C4 H9 N1 O4 S1 RESIDUE KNC 69 CONECT C2 4 C3 C1 N6 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 C5 O8 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O1 H6C1 H6C2 CONECT C7 4 C8 C12 N3 H7 CONECT C8 4 C7 C9 O11 H8 CONECT C9 4 C8 C10 O10 H9 CONECT C10 4 C9 C11 O9 HD CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C7 C11 H121 H122 CONECT C13 4 C14 O11 O12 HA CONECT C14 4 C13 C15 O13 H14 CONECT C15 4 C14 C16 N4 H15 CONECT C16 4 C15 C17 O14 H16 CONECT C17 4 C16 C18 O12 H17 CONECT C18 4 C17 O15 H181 H182 CONECT N2 3 C11 H2N1 H2N2 CONECT N3 3 C7 H3N1 H3N2 CONECT N4 3 C15 H4N1 H4N2 CONECT C1 4 C2 O5 O9 H1 CONECT O5 2 C5 C1 CONECT O7 2 C3 HG CONECT O8 2 C4 HF CONECT O9 2 C10 C1 CONECT O1 2 C6 HE CONECT O10 2 C9 H10 CONECT O11 2 C8 C13 CONECT O12 2 C13 C17 CONECT O13 2 C14 H13 CONECT O14 2 C16 HB CONECT O15 2 C18 HC CONECT N6 3 C2 H6N1 H6N2 CONECT H13 1 O13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HA 1 C13 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H16 1 C16 CONECT HB 1 O14 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HC 1 O15 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 O10 CONECT HD 1 C10 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4 1 C4 CONECT HE 1 O1 CONECT HF 1 O8 CONECT H3 1 C3 CONECT HG 1 O7 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET KNC 69 HETNAM KNC KANAMYCIN C FORMUL KNC C18 H36 N4 O11 RESIDUE KNI 87 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 N1 H5 CONECT C6 3 C3 C7 O1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 C11 O1 H101 H102 CONECT C11 3 C10 O3 N2 CONECT N1 2 C1 C5 CONECT O1 2 C6 C10 CONECT O3 1 C11 CONECT N2 3 C11 C26 HN2 CONECT C26 4 N2 C12 C13 H26 CONECT C12 4 C26 S1 H121 H122 CONECT S1 2 C12 C27 CONECT C27 4 S1 H271 H272 H273 CONECT C13 3 C26 O6 N3 CONECT O6 1 C13 CONECT C17 3 O4 C15 N4 CONECT N3 3 C13 C14 HN3 CONECT O4 1 C17 CONECT C15 4 C17 C14 O2 H15 CONECT C28 3 C16 C29 C33 CONECT C16 4 C28 C14 H161 H162 CONECT C31 3 C30 C32 H31 CONECT C14 4 N3 C15 C16 H14 CONECT O2 2 C15 HO2 CONECT C29 3 C28 C30 H29 CONECT C33 3 C28 C32 H33 CONECT C30 3 C31 C29 H30 CONECT C32 3 C31 C33 H32 CONECT N4 3 C17 C20 C18 CONECT C20 4 N4 S2 H201 H202 CONECT C18 4 N4 C19 C21 H18 CONECT C19 4 C18 S2 H191 H192 CONECT S2 2 C20 C19 CONECT C21 3 C18 O5 N5 CONECT O5 1 C21 CONECT N5 3 C21 C22 HN5 CONECT C22 4 N5 C23 C24 C25 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT C25 4 C22 H251 H252 H253 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H26 1 C26 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN3 1 N3 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H31 1 C31 CONECT H14 1 C14 CONECT HO2 1 O2 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN5 1 N5 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET KNI 87 HETSYN KNI KNI-272, (N-TERT-BUTYL-THIOPROLINE)-(5-ISOQUINOLYLOXYAC HETSYN 2 KNI ETYL-METHYLTHIOALANINE)-ALLOPHENYLNORSTATINE HETNAM KNI (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquino HETNAM 2 KNI lin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-pheny HETNAM 3 KNI lbutanoyl]-1,3-thiazolidine-4-carboxamide FORMUL KNI C33 H41 N5 O6 S2 RESIDUE KNJ 80 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 C5 CONECT C7 3 C5 C6 C8 CONECT N1 3 C4 HN1 HN1A CONECT C5 3 C4 C7 H5 CONECT C6 4 C7 H6 H6A H6B CONECT C8 3 C2 C7 O1 CONECT O1 2 C8 C9 CONECT C9 4 O1 C10 H9 H9A CONECT C10 3 C9 O6 N3 CONECT O6 1 C10 CONECT C20 3 O4 C19 N4 CONECT N3 3 C10 C11 HN3 CONECT O4 1 C20 CONECT C19 4 C20 C11 O2 H19 CONECT C13 3 C12 C14 C18 CONECT C12 4 C13 C11 H12 H12A CONECT C16 3 C15 C17 H16 CONECT C11 4 N3 C19 C12 H11 CONECT O2 2 C19 HO2 CONECT C14 3 C13 C15 H14 CONECT C18 3 C13 C17 H18 CONECT C15 3 C16 C14 H15 CONECT C17 3 C16 C18 H17 CONECT C26 3 O5 C21 N5 CONECT N4 3 C20 C21 C25 CONECT O5 1 C26 CONECT C21 4 C26 N4 C22 H21 CONECT C22 4 C21 C23 C24 S2 CONECT C25 4 N4 S2 H25 H25A CONECT C23 4 C22 H23 H23A H23B CONECT C24 4 C22 H24 H24A H24B CONECT S2 2 C22 C25 CONECT N5 3 C26 C27 HN5 CONECT C27 4 N5 C28 H27 H27A CONECT C28 3 C27 C30 C29 CONECT C30 4 C28 H30 H30A H30B CONECT C29 3 C28 H29 H29A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H16 1 C16 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HN5 1 N5 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 END HET KNJ 80 HETSYN KNJ KNI-1689 HETNAM KNJ (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl HETNAM 2 KNJ ]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-m HETNAM 3 KNJ ethylprop-2-en-1-yl)-1,3-thiazolidine-4-carboxamide FORMUL KNJ C30 H40 N4 O5 S1 RESIDUE KNL 19 CONECT CL1 1 C5 CONECT O1 2 C1 H1 CONECT O2 2 C2 C6 CONECT CL2 1 C7 CONECT O3 1 C1 CONECT C1 3 O1 O3 C2 CONECT C2 4 O2 C1 H2 H3 CONECT C3 3 C4 C8 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 CL1 C4 C6 CONECT C6 3 O2 C5 C7 CONECT C7 3 CL2 C6 C8 CONECT C8 3 C3 C7 H6 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C8 END HET KNL 19 HETNAM KNL (2,6-dichlorophenoxy)acetic acid FORMUL KNL C8 H6 Cl2 O3 RESIDUE KNN 20 CONECT N1 3 C1 H1 H11 CONECT C1 4 N1 C2 H2 H3 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C3 H8 H9 H10 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 N1 END HET KNN 20 HETNAM KNN 1-(2-methylphenyl)methanamine FORMUL KNN C8 H11 N1 RESIDUE KNP 19 CONECT F1 1 C5 CONECT F2 1 C7 CONECT O1 2 C1 H1 CONECT O2 2 C2 C6 CONECT O3 1 C1 CONECT C1 3 O1 O3 C2 CONECT C2 4 O2 C1 H2 H3 CONECT C3 3 C4 C8 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 F1 C4 C6 CONECT C6 3 O2 C5 C7 CONECT C7 3 F2 C6 C8 CONECT C8 3 C3 C7 H6 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C8 END HET KNP 19 HETNAM KNP (2,6-difluorophenoxy)acetic acid FORMUL KNP C8 H6 F2 O3 RESIDUE KO1 31 CONECT OA1 2 C1 HOA1 CONECT C1 3 OA1 O1B C2 CONECT O1B 1 C1 CONECT C2 4 C1 O6 C3 O2 CONECT O6 2 C2 C6 CONECT C6 4 O6 C7 C5 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 O8 H8 H8A CONECT O8 2 C8 HO8 CONECT O7 2 C7 HO7 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT HOA1 1 OA1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO2 1 O2 END HET KO1 31 HETNAM KO1 D-glycero-alpha-D-talo-oct-2-ulopyranosonic acid FORMUL KO1 C8 H14 O9 RESIDUE KO2 38 CONECT C1 3 O1B C2 O1A CONECT O1B 2 C1 HO1B CONECT C2 4 C1 O6 C3 O2 CONECT O6 2 C2 C6 CONECT C6 4 O6 C7 C5 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 O8 H8 H8A CONECT O8 2 C8 HO8 CONECT O7 2 C7 HO7 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HO3 CONECT O2 2 C2 C9 CONECT C11 3 C10 H11 H11A CONECT C10 3 C11 C9 H10 CONECT C9 4 O2 C10 H9 H9A CONECT O1A 1 C1 CONECT HO1B 1 O1B CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 END HET KO2 38 HETNAM KO2 prop-2-en-1-yl D-glycero-alpha-D-talo-oct-2-ulopyranosi HETNAM 2 KO2 donic acid FORMUL KO2 C11 H18 O9 RESIDUE KO4 13 CONECT K 4 O1 O2 O3 O4 CONECT O1 3 K H11 H12 CONECT O2 3 K H21 H22 CONECT O3 3 K H31 H32 CONECT O4 3 K H41 H42 CONECT H11 1 O1 CONECT H12 1 O1 CONECT H21 1 O2 CONECT H22 1 O2 CONECT H31 1 O3 CONECT H32 1 O3 CONECT H41 1 O4 CONECT H42 1 O4 END HET KO4 13 HETNAM KO4 POTASSIUM ION, 4 WATERS COORDINATED FORMUL KO4 H8 K1 O4 RESIDUE KOB 34 CONECT C13 3 C12 C8 HD2 CONECT C12 3 C13 C11 HE2 CONECT C11 3 C12 F11 C10 CONECT F11 1 C11 CONECT C10 3 C11 C9 HE1 CONECT C9 3 C10 C8 HD1 CONECT C8 3 C13 C9 N8 CONECT N8 3 C8 C7 HAD CONECT C7 3 N8 S7 N7 CONECT S7 1 C7 CONECT N7 3 C7 N6 HAC CONECT N6 3 N7 C6 HAB CONECT C6 3 N6 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N3 C2 CONECT N3 3 C3 O3B O3A CONECT O3B 1 N3 CONECT O3A 1 N3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 N1 CONECT N1 3 C1 O1B O1A CONECT O1B 1 N1 CONECT O1A 1 N1 CONECT HE1 1 C10 CONECT HE2 1 C12 CONECT HD2 1 C13 CONECT HD1 1 C9 CONECT HAD 1 N8 CONECT HAC 1 N7 CONECT HAB 1 N6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 END HET KOB 34 HETNAM KOB 2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbot HETNAM 2 KOB hioamide FORMUL KOB C13 H10 F1 N5 O4 S1 RESIDUE KOJ 16 CONECT C1 3 C2 O5 H1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O2 2 C2 H2 CONECT O3 1 C3 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H2 1 O2 CONECT H6 1 O6 END HET KOJ 16 HETNAM KOJ 5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE FORMUL KOJ C6 H6 O4 RESIDUE KOL 53 CONECT C1 3 C3 O6 H1 CONECT C2 3 C5 S14 C18 CONECT C3 4 C1 C4 C7 H3 CONECT C4 4 C3 N10 C18 H4 CONECT C5 3 C2 N10 C11 CONECT O6 1 C1 CONECT C7 4 C3 O8 C9 H7 CONECT O8 2 C7 HO8 CONECT C9 4 C7 H9 H9A H9B CONECT N10 3 C4 C5 HN10 CONECT C11 3 C5 O12 O13 CONECT O12 2 C11 HO12 CONECT O13 1 C11 CONECT S14 2 C2 C15 CONECT C15 4 S14 C16 C21 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 N19 C22 H17 CONECT C18 4 C2 C4 C20 H18 CONECT N19 3 C17 C21 HN19 CONECT C20 4 C18 H20 H20A H20B CONECT C21 4 C15 N19 H21 H21A CONECT C22 3 C17 N23 O24 CONECT N23 3 C22 C25 C26 CONECT O24 1 C22 CONECT C25 4 N23 H25 H25A H25B CONECT C26 4 N23 H26 H26A H26B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HN10 1 N10 CONECT HO12 1 O12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET KOL 53 HETSYN KOL Meropenem, open form HETNAM KOL (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-y HETNAM 2 KOL l]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-met HETNAM 3 KOL hyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid FORMUL KOL C17 H27 N3 O5 S1 RESIDUE KOM 29 CONECT O15 1 C13 CONECT C13 3 O15 O14 C12 CONECT O14 2 C13 C4 CONECT C4 3 O14 C5 C3 CONECT C5 3 C4 O9 C6 CONECT O9 2 C5 HO9 CONECT C6 3 C5 O10 C1 CONECT O10 2 C6 HO10 CONECT C1 3 C6 C2 H1 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C3 C18 CONECT C3 3 C4 C11 C2 CONECT C2 3 C1 C3 H2 CONECT C18 3 C11 C24 C20 CONECT C24 3 C18 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C18 C21 H20 CONECT HO9 1 O9 CONECT HO10 1 O10 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 END HET KOM 29 HETSYN KOM 4-phenyl-7,8-dihydroxycoumarine HETNAM KOM 7,8-dihydroxy-4-phenyl-2H-chromen-2-one FORMUL KOM C15 H10 O4 RESIDUE KOP 11 CONECT P 4 O4 O1P O2P O3P CONECT C1 4 O4 H1 H1A H1B CONECT O4 2 P C1 CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO2P 1 O2P CONECT HO3P 1 O3P END HET KOP 11 HETNAM KOP methyl dihydrogen phosphate FORMUL KOP C1 H5 O4 P1 RESIDUE KOR 32 CONECT OAO 2 CAN HAO CONECT CAN 3 OAO OAQ CAJ CONECT OAQ 1 CAN CONECT CAJ 4 CAN NAK CAI HAJ CONECT NAK 3 CAJ HAK1 HAK2 CONECT CAI 4 CAJ CAH HAI3 HAI2 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT OAA 1 SAE CONECT CAH 4 CAI SAG HAH3 HAH2 CONECT SAG 2 CAH NAF CONECT NAF 3 SAG SAE HAF CONECT SAE 3 OAA NAF CB CONECT CB 4 SAE CA HB3 HB2 CONECT CA 4 C N CB HA CONECT HAO 1 OAO CONECT HAJ 1 CAJ CONECT HAK1 1 NAK CONECT HAK2 1 NAK CONECT HAI3 1 CAI CONECT HAI2 1 CAI CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HAH3 1 CAH CONECT HAH2 1 CAH CONECT HAF 1 NAF CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA END HET KOR 32 HETSYN KOR N-THIOSULFOXIMIDE HETNAM KOR L-HOMOCYSTEINE-S-N-S-L-CYSTEINE FORMUL KOR C7 H15 N3 O5 S2 RESIDUE KOS 92 CONECT C27 4 O6 H271 H272 H273 CONECT O6 2 C27 C12 CONECT C12 4 O6 C13 C11 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C28 C15 H14 CONECT C28 4 C14 H281 H282 H283 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 N29 C18 CONECT N29 3 C17 C30 H29 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 H331 H332 H333 CONECT C34 4 N32 H341 H342 H343 CONECT C18 3 C17 O8 C19 CONECT O8 1 C18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N1 C21 CONECT N1 3 C20 C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C22 C3 CONECT C22 4 C2 H221 H222 H223 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 O2 C7 H6 CONECT O2 2 C6 C23 CONECT C23 4 O2 H231 H232 H233 CONECT C7 4 C6 O3 C8 H7 CONECT O3 2 C7 C24 CONECT C24 3 O3 N2 O4 CONECT N2 3 C24 HN21 HN22 CONECT O4 1 C24 CONECT C8 3 C7 C25 C9 CONECT C25 4 C8 H251 H252 H253 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C26 C11 H10 CONECT C26 4 C10 H261 H262 H263 CONECT C11 4 C12 C10 O5 H11 CONECT O5 2 C11 HO5 CONECT C21 3 C16 C20 O9 CONECT O9 1 C21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H29 1 N29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H19 1 C19 CONECT HN1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H7 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H11 1 C11 CONECT HO5 1 O5 END HET KOS 92 HETSYN KOS 17-DMAG HETNAM KOS 17-DESMETHOXY-17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYC HETNAM 2 KOS IN FORMUL KOS C32 H48 N4 O8 RESIDUE KOT 39 CONECT C14 3 C13 C9 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C8 CONECT C8 3 C9 C7 N3 CONECT C7 3 C8 N1 H7 CONECT N3 2 C8 N2 CONECT N2 2 N3 N1 CONECT N1 3 C7 N2 C1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET KOT 39 HETNAM KOT 1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole FORMUL KOT C14 H17 N3 O5 RESIDUE KOU 37 CONECT C 3 O CA OXT CONECT N 2 CA C4A CONECT O 1 C CONECT P 4 O1P O2P O3P O4P CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT CA 4 C N CB HA CONECT CB 4 CA OG HB HBA CONECT OG 2 CB HOG CONECT O1P 2 P HO1P CONECT C2A 4 C2 H2A H2AA H2AB CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT C4A 3 N C4 H4A CONECT O4P 2 P C5A CONECT C5A 4 C5 O4P H5A H5AA CONECT OXT 2 C HOXT CONECT HO3 1 O3 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOG 1 OG CONECT HO1P 1 O1P CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT HO2P 1 O2P CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HOXT 1 OXT END HET KOU 37 HETNAM KOU (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyri HETNAM 2 KOU din-4-yl}methylidene)-L-serine FORMUL KOU C11 H15 N2 O8 P1 RESIDUE KOV 45 CONECT S 2 C9 C13 CONECT C1 4 O1 H1 H1A H1B CONECT N1 2 O1 C2 CONECT O1 2 C1 N1 CONECT C2 3 N1 C3 C7 CONECT N2 3 C7 C8 HN2 CONECT O2 2 C3 C6 CONECT C3 3 C2 O2 C4 CONECT N3 3 C9 C10 C11 CONECT O3 1 C7 CONECT C4 3 C3 C5 H4 CONECT N4 3 C15 HN4 HN4A CONECT O4 1 C10 CONECT C5 3 C4 C6 H5 CONECT O5 2 C14 C15 CONECT C6 3 O2 C5 H6 CONECT O6 1 C15 CONECT C7 3 C2 N2 O3 CONECT O7 2 C16 HO7 CONECT C8 4 N2 C9 C10 H8 CONECT O8 1 C16 CONECT C9 4 S N3 C8 H9 CONECT C10 3 N3 O4 C8 CONECT C11 3 N3 C12 C16 CONECT C12 3 C11 C13 C14 CONECT C13 4 S C12 H13 H13A CONECT C14 4 O5 C12 H14 H14A CONECT C15 3 N4 O5 O6 CONECT C16 3 O7 O8 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 END HET KOV 45 HETSYN KOV Cefuroxime HETNAM KOV (6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-(furan-2-yl HETNAM 2 KOV )-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyc HETNAM 3 KOV lo[4.2.0]oct-2-ene-2-carboxylic acid FORMUL KOV C16 H16 N4 O8 S1 RESIDUE KP1 25 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 4 CAA CAB OAE CAG CONECT CAB 4 CAH H4 H5 H6 CONECT OAE 2 CAH H7 CONECT CAG 4 CAH CAI H8 H9 CONECT CAI 4 CAG CAC CAD OAF CONECT CAC 4 CAI H10 H11 H12 CONECT CAD 4 CAI H13 H14 H15 CONECT OAF 2 CAI H16 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 OAE CONECT H8 1 CAG CONECT H9 1 CAG CONECT H10 1 CAC CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAD CONECT H14 1 CAD CONECT H15 1 CAD CONECT H16 1 OAF END HET KP1 25 HETNAM KP1 2,4-dimethylpentane-2,4-diol FORMUL KP1 C7 H16 O2 RESIDUE KP2 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 N1 N2 CONECT N1 3 C9 H6 H7 CONECT N2 2 C9 C10 CONECT C10 3 N2 N3 N4 CONECT N3 3 C10 H8 H9 CONECT N4 2 C10 C11 CONECT C11 3 C8 N4 N5 CONECT N5 3 C11 C12 H10 CONECT C12 3 C7 N5 H11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 N1 CONECT H7 1 N1 CONECT H8 1 N3 CONECT H9 1 N3 CONECT H10 1 N5 CONECT H11 1 C12 END HET KP2 28 HETNAM KP2 5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine FORMUL KP2 C12 H11 N5 RESIDUE KPA 21 CONECT OA 1 CA CONECT CA 3 OA C CB CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CP HG1 HG2 CONECT CP 4 CG P HP1 HP2 CONECT P 4 CP O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HP1 1 CP CONECT HP2 1 CP CONECT HO2 1 O2 CONECT HO3 1 O3 END HET KPA 21 HETNAM KPA 2-OXO-5-PHOSPHONOPENTANOIC ACID FORMUL KPA C5 H9 O6 P1 RESIDUE KPC 21 CONECT CAK 4 CAJ HAK1 HAK2 HAK3 CONECT CAJ 3 CAK OAC CAI CONECT OAC 1 CAJ CONECT CAI 4 CAJ SAH HAI1 HAI2 CONECT SAH 2 CAI CAG CONECT CAG 4 SAH CAF HAG1 HAG2 CONECT CAF 4 CAG SAE HAF1 HAF2 CONECT SAE 4 CAF OAD OAL OAB CONECT OAD 1 SAE CONECT OAL 2 SAE HAL1 CONECT OAB 1 SAE CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAL1 1 OAL END HET KPC 21 HETNAM KPC (2-[2-KETOPROPYLTHIO]ETHANESULFONATE FORMUL KPC C5 H10 O4 S2 RESIDUE KPG 30 CONECT P 4 O6 O1P O2P O3P CONECT C1 4 C2 O11 O12 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 P C6 CONECT O11 2 C1 HO11 CONECT O12 2 C1 HO12 CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT H1 1 C1 END HET KPG 30 HETNAM KPG [(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydro HETNAM 2 KPG gen phosphate FORMUL KPG C6 H13 O10 P1 RESIDUE KPH 26 CONECT O1 1 P1 CONECT P1 4 O1 O2 C1 O3 CONECT O2 2 P1 H1 CONECT C1 4 P1 N1 C2 H2 CONECT N1 3 C1 H3 H4 CONECT C2 4 C1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 N2 H11 H12 CONECT N2 3 C5 H13 H14 CONECT O3 2 P1 H15 CONECT H1 1 O2 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 N2 CONECT H14 1 N2 CONECT H15 1 O3 END HET KPH 26 HETNAM KPH [(1R)-1,5-diaminopentyl]phosphonic acid FORMUL KPH C5 H15 N2 O3 P1 RESIDUE KPI 31 CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 2 CE CX1 CONECT CX1 3 NZ C1 CX2 CONECT C1 4 CX1 H1 H1A H1B CONECT CX2 3 CX1 O1 O2 CONECT O1 2 CX2 HO1 CONECT O2 1 CX2 CONECT C 3 OXT CA O CONECT O 1 C CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO1 1 O1 END HET KPI 31 HETNAM KPI (2S)-2-amino-6-[(1-hydroxy-1-oxo-propan-2-ylidene)amino HETNAM 2 KPI ]hexanoic acid FORMUL KPI C9 H16 N2 O4 RESIDUE KPK 47 CONECT O27 1 C24 CONECT C24 3 O27 O26 C20 CONECT O26 2 C24 H1 CONECT C20 4 C24 C16 H2 H3 CONECT C16 4 C20 C12 H4 H5 CONECT C12 4 C16 S8 H6 H7 CONECT S8 2 C12 C3 CONECT C3 3 S8 N7 N1 CONECT N7 2 C3 C5 CONECT C5 3 N7 C10 C2 CONECT C10 3 C5 C15 H8 CONECT C15 3 C10 C11 H9 CONECT C11 3 C15 C6 H10 CONECT C6 3 C11 C2 H11 CONECT C2 3 C5 C6 N1 CONECT N1 3 C3 C2 C4 CONECT C4 4 N1 C9 H12 H13 CONECT C9 3 C4 C14 C13 CONECT C14 3 C9 S19 H14 CONECT S19 2 C14 C17 CONECT C17 3 S19 C21 C13 CONECT C21 3 C17 C25 H15 CONECT C25 3 C21 C22 H16 CONECT C22 3 C25 C18 H17 CONECT C18 3 C22 C13 C23 CONECT C13 3 C9 C17 C18 CONECT C23 4 C18 H18 H19 H20 CONECT H1 1 O26 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C10 CONECT H9 1 C15 CONECT H10 1 C11 CONECT H11 1 C6 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C14 CONECT H15 1 C21 CONECT H16 1 C25 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C23 END HET KPK 47 HETNAM KPK 4-({1-[(4-methyl-1-benzothiophen-3-yl)methyl]-1H-benzim HETNAM 2 KPK idazol-2-yl}sulfanyl)butanoic acid FORMUL KPK C21 H20 N2 O2 S2 RESIDUE KPL 20 CONECT O2 1 C5 CONECT C5 3 O2 C6 C2 CONECT C6 3 C5 O4 O3 CONECT O4 1 C6 CONECT O3 2 C6 HO3 CONECT C2 4 C5 C3 C1 C4 CONECT C3 4 C2 H31 H32 H33 CONECT C1 4 C2 H11 H12 H13 CONECT C4 4 C2 O1 H41 H42 CONECT O1 2 C4 HO1 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO1 1 O1 END HET KPL 20 HETSYN KPL 2-DEHYDROPANTOATE HETNAM KPL KETOPANTOATE FORMUL KPL C6 H10 O4 RESIDUE KPN 41 CONECT C' 3 O1' C5' O3 CONECT C1 3 N1 C2 H1 CONECT N1 2 C1 C5 CONECT C2 3 C1 C3 C8' CONECT N2 2 C6 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 N2 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT N1' 3 C2' HN1' HN1A CONECT O1' 1 C' CONECT C10 3 N2 C9 H10 CONECT C2' 4 N1' C3' H2' H2'A CONECT C3' 4 C2' N4' H3' H3'A CONECT N4' 3 C3' C5' C7' CONECT C5' 4 C' N4' H5' H5'A CONECT C7' 3 N4' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C2 C7' H8' H8'A CONECT O3 2 C' H18 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1' 1 N1' CONECT HN1A 1 N1' CONECT H10 1 C10 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H18 1 O3 END HET KPN 41 HETNAM KPN N-(2-aminoethyl)-N-(2,2'-bipyridin-5-ylacetyl)glycine FORMUL KPN C16 H18 N4 O3 RESIDUE KPS 36 CONECT O3T 2 P H1 CONECT P 4 O3T O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' H6 CONECT C3' 4 C4' O3' C2' H7 CONECT O3' 2 C3' H8 CONECT C2' 4 C3' O2' C1' H9 CONECT O2' 2 C2' H10 CONECT C1' 4 C2' C5 H11 H12 CONECT C5 3 C1' C6 C4 CONECT C6 3 C5 N1 H14 CONECT N1 3 C6 C2 H13 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H15 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT H1 1 O3T CONECT H2 1 O2P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 O4' CONECT H7 1 C3' CONECT H8 1 O3' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H11 1 C1' CONECT H12 1 C1' CONECT H14 1 C6 CONECT H15 1 N3 CONECT H13 1 N1 END HET KPS 36 HETSYN KPS 1-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)- HETSYN 2 KPS 5-O-phosphono-D-ribitol HETNAM KPS pseudouridine 5'-phosphate, linear FORMUL KPS C9 H15 N2 O9 P1 RESIDUE KPT 38 CONECT C36 4 O4 O3 H1 H21 CONECT O4 2 C36 C17 CONECT O3 2 C36 C18 CONECT C18 3 O3 C13 C17 CONECT C13 3 C18 C14 C12 CONECT C14 3 C13 N H2 CONECT C17 3 O4 C18 C16 CONECT C16 3 C17 C15 H3 CONECT C15 3 C16 C12 H4 CONECT C12 3 C13 C15 C11 CONECT C11 3 C12 C10 H5 CONECT C10 3 C11 N C6 CONECT N 3 C14 C10 C9 CONECT C9 4 N C8 H6 H7 CONECT C8 4 C9 C5 H8 H9 CONECT C6 3 C10 C5 C7 CONECT C5 3 C8 C6 C4 CONECT C4 3 C5 C2 H10 CONECT C7 3 C6 C3 H11 CONECT C3 3 C7 C2 O1 CONECT C2 3 C4 C3 O2 CONECT O2 2 C2 C1 CONECT O1 2 C3 C1 CONECT C1 4 O2 O1 H12 H14 CONECT H1 1 C36 CONECT H21 1 C36 CONECT H2 1 C14 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C11 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C4 CONECT H11 1 C7 CONECT H12 1 C1 CONECT H14 1 C1 END HET KPT 38 HETSYN KPT Coptisine HETNAM KPT 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino HETNAM 2 KPT [3,2-a]isoquinolin-5-ium FORMUL KPT C19 H14 N1 O4 1+ RESIDUE KPV 26 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 O3 CONECT C11 3 C10 O1 O2 CONECT O1 1 C11 CONECT O2 2 C11 HO2 CONECT O3 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO2 1 O2 END HET KPV 26 HETSYN KPV 2-OXO-5-PHENYLPENTANOIC ACID HETNAM KPV 5-PHENYL-2-KETO-VALERIC ACID FORMUL KPV C11 H12 O3 RESIDUE KPY 29 CONECT NZ 2 CE CI CONECT CE 4 NZ CD HE1C HE2C CONECT CD 4 CE SG HD1C HD2C CONECT SG 2 CD CB CONECT CB 4 SG CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT OL1 2 CL HL1 CONECT CL 3 OL1 OL2 CI CONECT OL2 1 CL CONECT CI 3 NZ CL CK CONECT CK 4 CI HK1C HK2C HK3C CONECT OXT 2 C HXT CONECT HE1C 1 CE CONECT HE2C 1 CE CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT CONECT HL1 1 OL1 CONECT HK1C 1 CK CONECT HK2C 1 CK CONECT HK3C 1 CK END HET KPY 29 HETSYN KPY PYRUVOYL-L-THIALYSINE HETNAM KPY (2R)-2-AZANYL-3-[2-[(E)-(1-OXIDANYL-1-OXIDANYLIDENE-PRO HETNAM 2 KPY PAN-2-YLIDENE)AMINO]ETHYLSULFANYL]PROPANOIC ACID FORMUL KPY C8 H14 N2 O4 S1 RESIDUE KQ7 77 CONECT C1 4 N2 C6 H1 H1A CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 O5 H4 H4A CONECT O5 2 C4 C6 CONECT C6 4 C1 O5 H6 H6A CONECT C7 3 N2 N8 C12 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 3 C11 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 N23 CONECT C21 3 C16 C20 H21 CONECT C22 4 C19 H22 H22A H22B CONECT N23 3 C20 C24 HN23 CONECT C24 3 N23 O25 C26 CONECT O25 1 C24 CONECT C26 3 C24 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 N32 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 H31 CONECT N32 3 C29 C33 HN32 CONECT C33 4 N32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 N39 H35 CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 N39 H38 H38A CONECT N39 3 C35 C38 C40 CONECT C40 4 N39 H40 H40A H40B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN23 1 N23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 END HET KQ7 77 HETSYN KQ7 N-[4-methyl-3-(6-{[2-(1-methylpyrrolidin-2-yl)ethyl]ami HETSYN 2 KQ7 no}pyridine-3-amido)phenyl]-2-(morpholin-4-yl)pyridine- HETSYN 3 KQ7 4-carboxamide HETNAM KQ7 N-(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl] HETNAM 2 KQ7 amino}phenyl)-6-({2-[(2S)-1-methylpyrrolidin-2-yl]ethyl HETNAM 3 KQ7 }amino)pyridine-3-carboxamide FORMUL KQ7 C30 H37 N7 O3 RESIDUE KQQ 71 CONECT OAH 1 CAF CONECT CAF 3 OAH NAG CAD CONECT NAG 3 CAF H1 H2 CONECT CAD 3 CAF SAC CAE CONECT SAC 2 CAD CAB CONECT CAB 3 SAC CAA H3 CONECT CAA 3 CAB CAE H4 CONECT CAE 3 CAD CAA NAI CONECT NAI 3 CAE C4 H5 CONECT C4 3 NAI N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 CAP C6 CONECT CAP 3 C5 CAQ H6 CONECT CAQ 3 CAP NAR H7 CONECT NAR 3 CAQ C6 H8 CONECT C6 3 C5 NAR N1 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 NAS CONECT NAS 3 C2 CAT H9 CONECT CAT 3 NAS CAY CAU CONECT CAY 3 CAT OAZ CAX CONECT OAZ 2 CAY CBA CONECT CBA 4 OAZ H10 H11 H12 CONECT CAU 3 CAT CAV H13 CONECT CAV 3 CAU CAW NBB CONECT CAW 3 CAV CAX CBE CONECT CAX 3 CAY CAW H14 CONECT NBB 3 CAV C CBC CONECT C 3 NBB CA O CONECT CA 4 C N H15 H16 CONECT N 3 CA CBL CBM CONECT CBL 4 N H18 H19 H20 CONECT CBM 4 N H21 H22 H23 CONECT O 1 C CONECT CBC 4 NBB CBD H24 H25 CONECT CBD 4 CBC CBE H26 H27 CONECT CBE 4 CAW CBD CBG CBF CONECT CBG 4 CBE H28 H29 H30 CONECT CBF 4 CBE H31 H32 H33 CONECT H1 1 NAG CONECT H2 1 NAG CONECT H3 1 CAB CONECT H4 1 CAA CONECT H5 1 NAI CONECT H6 1 CAP CONECT H7 1 CAQ CONECT H8 1 NAR CONECT H9 1 NAS CONECT H10 1 CBA CONECT H11 1 CBA CONECT H12 1 CBA CONECT H13 1 CAU CONECT H14 1 CAX CONECT H15 1 CA CONECT H16 1 CA CONECT H18 1 CBL CONECT H19 1 CBL CONECT H20 1 CBL CONECT H21 1 CBM CONECT H22 1 CBM CONECT H23 1 CBM CONECT H24 1 CBC CONECT H25 1 CBC CONECT H26 1 CBD CONECT H27 1 CBD CONECT H28 1 CBG CONECT H29 1 CBG CONECT H30 1 CBG CONECT H31 1 CBF CONECT H32 1 CBF CONECT H33 1 CBF END HET KQQ 71 HETNAM KQQ 3-[(2-{[1-(N,N-dimethylglycyl)-6-methoxy-4,4-dimethyl-1 HETNAM 2 KQQ ,2,3,4-tetrahydroquinolin-7-yl]amino}-7H-pyrrolo[2,3-d] HETNAM 3 KQQ pyrimidin-4-yl)amino]thiophene-2-carboxamide FORMUL KQQ C27 H32 N8 O3 S1 RESIDUE KR 1 END HET KR 1 HETNAM KR KRYPTON FORMUL KR Kr1 RESIDUE KR1 51 CONECT C1 2 N1 C3 CONECT F1 1 C21 CONECT N1 1 C1 CONECT O1 1 C8 CONECT C2 3 C3 C7 H2 CONECT N2 3 C12 C13 HN2 CONECT O2 1 C12 CONECT C3 3 C1 C2 C4 CONECT N3 3 C9 C13 C17 CONECT O3 1 C13 CONECT C4 3 C3 C5 H4 CONECT N4 3 C20 HN4 HN4A CONECT C5 3 C4 C6 C8 CONECT N5 2 C20 C21 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C10 CONECT C8 3 O1 C5 C9 CONECT C9 3 N3 C8 C11 CONECT C10 4 C7 H10 H10A H10B CONECT C11 3 C9 C12 C14 CONECT C12 3 N2 O2 C11 CONECT C13 3 N2 N3 O3 CONECT C14 4 C11 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 N3 C18 H17 H17A CONECT C18 3 C17 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 N4 N5 C19 CONECT C21 3 F1 N5 C22 CONECT C22 3 C18 C21 H22 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 END HET KR1 51 HETNAM KR1 3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methy HETNAM 2 KR1 lethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carb HETNAM 3 KR1 onyl)-5-methylbenzonitrile FORMUL KR1 C22 H20 F1 N5 O3 RESIDUE KR2 54 CONECT CAY 3 CBC CAX HAY CONECT CBC 3 CAY CBB HBC CONECT CBB 3 CBC CBA HBB CONECT CBA 3 CBB CAZ HBA CONECT CAZ 3 CBA CAX HAZ CONECT CAX 3 CAY CAZ CAW CONECT CAW 3 CAX OAA NAR CONECT OAA 1 CAW CONECT NAR 3 CAW CAV NAQ CONECT CAV 4 NAR CDD HAV1 HAV2 CONECT CDD 4 CAV CNN HDD1 HDD2 CONECT CNN 4 CDD CAT HNN1 HNN2 CONECT CAT 4 CNN CAS HAT1 HAT2 CONECT CAS 4 CAT NAQ HAS1 HAS2 CONECT NAQ 3 NAR CAS CAO CONECT CAO 3 NAQ OAP CAN CONECT OAP 1 CAO CONECT CAN 4 CAO CAL HAN1 HAN2 CONECT CAL 4 CAN NAM CAK HAL CONECT NAM 3 CAL HAM1 HAM2 CONECT CAK 4 CAL CAG HAK1 HAK2 CONECT CAG 3 CAK CAH CAF CONECT CAH 3 CAG CAC HAH CONECT CAC 3 CAH FAB CAD CONECT FAB 1 CAC CONECT CAD 3 CAC FAI CAE CONECT FAI 1 CAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAG CAE FAJ CONECT FAJ 1 CAF CONECT HAM1 1 NAM CONECT HAM2 1 NAM CONECT HAL 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HAY 1 CAY CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HDD1 1 CDD CONECT HDD2 1 CDD CONECT HNN1 1 CNN CONECT HNN2 1 CNN CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAH 1 CAH CONECT HAE 1 CAE END HET KR2 54 HETSYN KR2 (R)-3-AMINO-1-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-(2,4,5-TR HETSYN 2 KR2 IFLUOROPHENYL)BUTAN-1-ONE HETNAM KR2 (2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRI HETNAM 2 KR2 FLUOROPHENYL)BUTAN-2-AMINE FORMUL KR2 C22 H24 F3 N3 O2 RESIDUE KR5 40 CONECT O25 1 C22 CONECT C22 3 O25 N27 C19 CONECT N27 3 C22 C29 N28 CONECT C29 3 N27 C33 C30 CONECT C33 4 C29 H1 H2 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C37 N28 CONECT C37 4 C31 H5 H6 H7 CONECT N28 2 N27 C31 CONECT C19 4 C22 C18 H8 H9 CONECT C18 4 C19 N17 H10 H11 CONECT N17 3 C18 C8 H12 CONECT C8 3 N17 C7 C9 CONECT C7 3 C8 C6 H13 CONECT C6 3 C7 C5 H14 CONECT C9 3 C8 C10 H15 CONECT C10 3 C9 C5 H16 CONECT C5 3 C6 C10 S2 CONECT S2 4 C5 O3 O4 N1 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N1 3 S2 H17 H18 CONECT H1 1 C33 CONECT H2 1 C33 CONECT H3 1 C33 CONECT H4 1 C30 CONECT H5 1 C37 CONECT H6 1 C37 CONECT H7 1 C37 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 N17 CONECT H13 1 C7 CONECT H14 1 C6 CONECT H15 1 C9 CONECT H16 1 C10 CONECT H17 1 N1 CONECT H18 1 N1 END HET KR5 40 HETNAM KR5 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropyl]amino} HETNAM 2 KR5 benzenesulfonamide FORMUL KR5 C14 H18 N4 O3 S1 RESIDUE KRA 33 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 3 C7 O2 C9 CONECT O2 1 C8 CONECT C9 3 C8 O3 C10 CONECT O3 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET KRA 33 HETSYN KRA 1-(4-HYDROXY-PHENYL)-4-PHENYL-BUTANE-2,3-DIONE HETNAM KRA KURASOIN A FORMUL KRA C16 H14 O3 RESIDUE KRB 36 CONECT C1 3 C3 C10 H1 CONECT C3 3 C1 C5 H3 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C10 C15 CONECT C10 3 C1 C9 N11 CONECT N11 3 C10 C13 H11 CONECT C13 3 N11 C15 H13 CONECT C15 3 C9 C13 C16 CONECT C16 4 C15 C19 H161 H162 CONECT C19 3 C16 O21 C23 CONECT O21 1 C19 CONECT C23 3 C19 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C28 H251 H252 CONECT C28 3 C25 C29 C37 CONECT C29 3 C28 C31 H29 CONECT C31 3 C29 C33 H31 CONECT C33 3 C31 C35 H33 CONECT C35 3 C33 C37 H35 CONECT C37 3 C28 C35 H37 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H37 1 C37 END HET KRB 36 HETSYN KRB 1-(2H-INDOL-3-YL)-4-PHENYL-BUTANE-2,3-DIONE HETNAM KRB KURASOIN B FORMUL KRB C18 H15 N1 O2 RESIDUE KRC 65 CONECT C1 3 C2 C6 C21 CONECT C2 3 C1 C3 O22 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 4 C4 C6 C9 C19 CONECT C6 3 C1 C5 O14 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C10 CONECT C9 3 C5 C8 C13 CONECT C10 3 C8 C11 C17 CONECT C11 3 C10 C12 O16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C9 C12 O15 CONECT O14 1 C6 CONECT O15 2 C13 HO15 CONECT O16 2 C11 C25 CONECT C17 3 C10 N18 O20 CONECT N18 3 C17 C26 HN18 CONECT C19 4 C5 H19 H19A H19B CONECT O20 1 C17 CONECT C21 3 C1 C23 O24 CONECT O22 2 C2 HO22 CONECT C23 4 C21 H23 H23A H23B CONECT O24 1 C21 CONECT C25 4 O16 H25 H25A H25B CONECT C26 4 N18 C27 H26 H26A CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 C37 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C33 CONECT C32 3 C27 C31 C36 CONECT C33 3 C31 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT C37 4 C28 C38 H37 H37A CONECT C38 4 C37 H38 H38A H38B CONECT H3 1 C3 CONECT H12 1 C12 CONECT HO15 1 O15 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 END HET KRC 65 HETNAM KRC (9aS)-8-acetyl-N-[(2-ethylnaphthalen-1-yl)methyl]-1,7-d HETNAM 2 KRC ihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[ HETNAM 3 KRC b,d]furan-4-carboxamide FORMUL KRC C30 H27 N1 O7 RESIDUE KRG 34 CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAB 4 CAA OAC HAB HABA CONECT OAC 2 CAB CAD CONECT CAD 3 OAC CAE CAI CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAG CAQ CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI CAJ CONECT CAI 3 CAD CAH HAI CONECT CAJ 3 CAH CAK CAO CONECT CAK 3 CAJ CAL NAM CONECT CAL 4 CAK HAL HALA HALB CONECT NAM 2 CAK OAN CONECT OAN 2 NAM CAO CONECT CAO 3 CAJ OAN CAP CONECT CAP 4 CAO HAP HAPA HAPB CONECT CAQ 3 CAF OAR OAS CONECT OAR 2 CAQ HOAR CONECT OAS 1 CAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP CONECT HOAR 1 OAR END HET KRG 34 HETNAM KRG 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid FORMUL KRG C14 H15 N1 O4 RESIDUE KRH 59 CONECT N1 3 C2 C6 C12 CONECT C2 3 N1 N3 O11 CONECT N3 3 C2 C4 C7 CONECT C4 3 N3 C5 N16 CONECT C5 3 C4 C6 C14 CONECT C6 3 N1 C5 O13 CONECT C7 4 N3 C8 H7 H7A CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT O11 1 C2 CONECT C12 4 N1 H12 H12A H12B CONECT O13 1 C6 CONECT C14 3 C5 N15 C17 CONECT N15 3 C14 N16 C23 CONECT N16 2 C4 N15 CONECT C17 3 C14 N29 C34 CONECT N20 2 C21 C34 CONECT C21 3 N20 N29 H21 CONECT C23 4 N15 C24 H23 H23A CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C33 CONECT C29 3 C24 C28 C30 CONECT N29 3 C17 C21 C35 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 3 C17 N20 H34 CONECT C35 4 N29 H35 H35A H35B CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET KRH 59 HETNAM KRH 5-methyl-3-(1-methyl-1H-imidazol-5-yl)-7-(2-methylpropy HETNAM 2 KRH l)-2-(naphthalen-1-ylmethyl)-2H-pyrazolo[3,4-d]pyrimidi HETNAM 3 KRH ne-4,6(5H,7H)-dione FORMUL KRH C25 H26 N6 O2 RESIDUE KRI 34 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG C5 CONECT C5 4 SD C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 END HET KRI 34 HETNAM KRI (S)-2-AMINO-4-[(2S,3R)-2,3,5-TRIHYDROXY-4-OXO-PENTYL]ME HETNAM 2 KRI RCAPTO-BUTYRIC ACID FORMUL KRI C9 H17 N1 O6 S1 RESIDUE KRJ 53 CONECT N01 1 C02 CONECT C02 2 N01 C03 CONECT C03 3 C02 C04 N07 CONECT C04 3 C03 N05 H04 CONECT N05 3 C04 C06 HN05 CONECT C06 3 N05 N07 C08 CONECT N07 2 C03 C06 CONECT C08 3 C06 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 C11 HN10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C23 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C17 C21 H22 H22A CONECT C23 4 C14 C24 C28 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 N26 H25 H25A CONECT N26 3 C25 C27 HN26 CONECT C27 4 N26 C28 H27 H27A CONECT C28 4 C23 C27 H28 H28A CONECT HN05 1 N05 CONECT H04 1 C04 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 END HET KRJ 53 HETNAM KRJ 4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl) HETNAM 2 KRJ -1H-imidazole-2-carboxamide FORMUL KRJ C22 H25 N5 O1 RESIDUE KRL 56 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C01 C03 C07 CONECT C03 4 N02 C04 H03 H03A CONECT C04 4 C03 N05 H04 H04A CONECT N05 3 C04 C06 C08 CONECT C06 4 N05 C07 H06 H06A CONECT C07 4 N02 C06 H07 H07A CONECT C08 3 N05 C09 C23 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 N12 C22 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 C16 O21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O21 CONECT C19 2 C18 N20 CONECT N20 1 C19 CONECT O21 2 C15 C18 CONECT C22 3 C11 C23 N24 CONECT C23 3 C08 C22 H23 CONECT N24 3 C22 C25 C29 CONECT C25 4 N24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 N24 C28 H29 H29A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H09 1 C09 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 END HET KRL 56 HETNAM KRL 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylp HETNAM 2 KRL henyl]furan-2-carboxamide FORMUL KRL C22 H27 N5 O2 RESIDUE KRM 43 CONECT C24 4 C23 N19 H241 H242 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C21 CONECT C21 4 O22 C20 H211 H212 CONECT C20 4 C21 N19 H201 H202 CONECT N19 3 C24 C20 C16 CONECT C16 3 N19 C15 N17 CONECT C15 3 C16 C14 H15 CONECT N17 2 C16 N18 CONECT N18 3 N17 C14 H18 CONECT C14 3 C15 N18 C11 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 O7 CONECT O7 2 C8 C6 CONECT C6 3 O7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H15 1 C15 CONECT H18 1 N18 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 END HET KRM 43 HETNAM KRM 4-[5-(4-PHENOXYPHENYL)-1H-PYRAZOL-3-YL]MORPHOLINE FORMUL KRM C19 H19 N3 O2 RESIDUE KRO 34 CONECT OAB 1 CAN CONECT CAN 3 OAB OAE CAR CONECT OAE 2 CAN H1 CONECT CAR 3 CAN NAL CAS CONECT NAL 3 CAR CAT H14 CONECT CAT 3 NAL OAC NAM CONECT OAC 1 CAT CONECT NAM 3 CAT CAU H2 CONECT CAU 3 NAM OAD CAS CONECT OAD 1 CAU CONECT CAS 3 CAR CAU CAK CONECT CAK 4 CAS CAJ H4 H5 CONECT CAJ 4 CAK CAP H6 H7 CONECT CAP 3 CAJ CAI CAG CONECT CAI 3 CAP CAO H8 CONECT CAO 3 CAI CAA CAQ CONECT CAA 4 CAO H9 H10 H11 CONECT CAQ 3 CAO FAF CAH CONECT FAF 1 CAQ CONECT CAH 3 CAQ CAG H12 CONECT CAG 3 CAP CAH H13 CONECT H1 1 OAE CONECT H2 1 NAM CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAI CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAH CONECT H13 1 CAG CONECT H14 1 NAL END HET KRO 34 HETNAM KRO 5-[2-(4-fluoro-3-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6- HETNAM 2 KRO tetrahydropyrimidine-4-carboxylic acid FORMUL KRO C14 H13 F1 N2 O4 RESIDUE KRP 46 CONECT C1 4 C2 C4 H1 H1A CONECT C2 4 C1 H2 H2A H2B CONECT C4 4 C1 N5 H4 H4A CONECT N5 3 C4 C6 C25 CONECT C6 3 N5 C7 C18 CONECT C7 3 C6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 C10 C17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 2 C11 N13 CONECT N13 1 C12 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 4 C15 H16 H16A H16B CONECT C17 3 C9 C15 H17 CONECT C18 3 C6 C19 C22 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H20 H20A H20B CONECT C21 4 C19 H21 H21A H21B CONECT C22 3 C18 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 HN24 CONECT C25 3 N5 N24 O26 CONECT O26 1 C25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN24 1 N24 END HET KRP 46 HETNAM KRP 3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3 HETNAM 2 KRP ,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile FORMUL KRP C19 H21 N3 O3 RESIDUE KRS 41 CONECT O4 1 C8 CONECT C8 3 O4 C9 O3 CONECT C9 3 C8 C5 C1 CONECT C5 3 C9 C4 C6 CONECT C4 3 C5 C3 H1 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 H2 CONECT C2 3 C3 C1 H3 CONECT C1 3 C9 C2 O1 CONECT O1 2 C1 H4 CONECT O3 2 C8 C7 CONECT C7 4 O3 C6 C10 H5 CONECT C6 4 C5 C7 H6 H7 CONECT C10 4 C7 C11 H8 H9 CONECT C11 4 C10 O5 C15 H10 CONECT O5 2 C11 C12 CONECT C12 4 O5 C16 C13 H11 CONECT C16 4 C12 H12 H13 H14 CONECT C13 4 C12 C14 H15 H16 CONECT C14 4 C13 C15 H17 H18 CONECT C15 4 C11 C14 H19 H20 CONECT H1 1 C4 CONECT H2 1 O2 CONECT H3 1 C2 CONECT H4 1 O1 CONECT H5 1 C7 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 END HET KRS 41 HETSYN KRS (3R)-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-6,8-bis(oxid HETSYN 2 KRS anyl)-3,4-dihydroisochromen-1-one HETNAM KRS cladosporin FORMUL KRS C16 H20 O5 RESIDUE KRV 43 CONECT C1 4 C2 N8 H1 H1A CONECT C2 4 C1 H2 H2A H2B CONECT N8 3 C1 C9 C13 CONECT C9 3 N8 N10 O29 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 C12 O28 CONECT C12 3 C11 C13 C25 CONECT C13 3 N8 C12 C14 CONECT C14 3 C13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C23 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 2 C18 N20 CONECT N20 1 C19 CONECT C21 3 C18 C22 H21 CONECT C22 3 C21 C23 C24 CONECT C23 3 C16 C22 H23 CONECT C24 4 C22 H24 H24A H24B CONECT C25 4 C12 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT O28 1 C11 CONECT O29 1 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN10 1 N10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET KRV 43 HETNAM KRV 3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahy HETNAM 2 KRV dropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile FORMUL KRV C18 H19 N3 O3 RESIDUE KRW 44 CONECT O28 2 C27 H28 CONECT C27 4 O28 C26 H271 H272 CONECT C26 4 C27 N12 H261 H262 CONECT N12 3 C26 C11 N13 CONECT C11 3 N12 C10 H11 CONECT N13 2 N12 C14 CONECT C14 3 N13 C10 H14 CONECT C10 3 C11 C14 C1 CONECT C1 3 C10 N4 C2 CONECT N4 2 C1 C5 CONECT C5 3 N4 N9 C6 CONECT N9 3 C5 N8 C CONECT N8 2 N9 N7 CONECT N7 2 N8 C6 CONECT C6 3 C5 N7 N3 CONECT N3 2 C6 C2 CONECT C2 3 C1 N3 H2 CONECT C 4 N9 C16 HC1 HC2 CONECT C16 3 C C19 C17 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 N22 H23 CONECT N22 2 C23 C21 CONECT C21 3 C20 N22 C18 CONECT C18 3 C21 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H28 1 O28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H2 1 C2 CONECT HC1 1 C CONECT HC2 1 C CONECT H19 1 C19 CONECT H17 1 C17 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H18 1 C18 END HET KRW 44 HETNAM KRW 2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B] HETNAM 2 KRW PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL FORMUL KRW C19 H16 N8 O1 RESIDUE KS1 41 CONECT CAI 4 CAG CAW HAI HAIA CONECT CAG 4 CAI CAH HAG HAGA CONECT CAH 4 CAG CAJ HAH HAHA CONECT CAJ 4 CAH CAW HAJ HAJA CONECT CAW 4 CAI CAJ NAX HAW CONECT NAX 3 CAW NAN C4 CONECT NAN 2 NAX CAR CONECT C4 3 NAX N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAA C5 CONECT NAA 3 C6 HNAA HNAB CONECT C5 3 C4 C6 CAR CONECT CAR 3 NAN C5 CAP CONECT CAP 3 CAR CAF CAE CONECT CAF 3 CAP CAS HAF CONECT CAS 3 CAF CAD CAT CONECT CAD 3 CAS CAB HAD CONECT CAB 3 CAD NAO HAB CONECT NAO 3 CAB CAT HNAO CONECT CAT 3 CAS NAO NAM CONECT NAM 2 CAT CAE CONECT CAE 3 CAP NAM HAE CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAW 1 CAW CONECT H2 1 C2 CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HNAO 1 NAO CONECT HAE 1 CAE END HET KS1 41 HETNAM KS1 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyra HETNAM 2 KS1 zolo[3,4-d]pyrimidin-4-amine FORMUL KS1 C17 H17 N7 RESIDUE KS4 43 CONECT CAI 4 CAH CAW HAI HAIA CONECT CAH 4 CAI CAJ HAH HAHA CONECT CAJ 4 CAH CAW HAJ HAJA CONECT CAW 4 CAI CAJ NAX HAW CONECT NAX 3 CAW NAM C4 CONECT NAM 2 NAX CAT CONECT C4 3 NAX N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 HNAC HNAA CONECT C5 3 C4 C6 CAT CONECT CAT 3 NAM C5 CAP CONECT CAP 3 CAT CAG CAD CONECT CAG 3 CAP CAS HAG CONECT CAD 3 CAP CAE HAD CONECT CAE 3 CAD CAR HAE CONECT CAR 3 CAE OAN CAS CONECT OAN 2 CAR CAA CONECT CAA 4 OAN HAA HAAA HAAB CONECT CAS 3 CAG CAR OAO CONECT OAO 2 CAS CAB CONECT CAB 4 OAO HAB HABA HABB CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAW 1 CAW CONECT H2 1 C2 CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB END HET KS4 43 HETNAM KS4 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d] HETNAM 2 KS4 pyrimidin-4-amine FORMUL KS4 C17 H19 N5 O2 RESIDUE KS5 39 CONECT CAA 4 CAV HAA HAAA HAAB CONECT CAV 4 CAA CAB NAW HAV CONECT CAB 4 CAV HAB HABA HABB CONECT NAW 3 CAV NAN C4 CONECT NAN 2 NAW CAQ CONECT C4 3 NAW N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 HNAC HNAA CONECT C5 3 C4 C6 CAQ CONECT CAQ 3 NAN C5 CAP CONECT CAP 3 CAQ CAJ CAG CONECT CAJ 3 CAP CAR HAJ CONECT CAR 3 CAJ CAH CAS CONECT CAH 3 CAR CAD HAH CONECT CAD 3 CAH CAE HAD CONECT CAE 3 CAD NAL HAE CONECT NAL 2 CAE CAS CONECT CAS 3 CAR NAL CAI CONECT CAI 3 CAS CAG HAI CONECT CAG 3 CAP CAI HAG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAV 1 CAV CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT H2 1 C2 CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAG 1 CAG END HET KS5 39 HETNAM KS5 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyr HETNAM 2 KS5 imidin-4-amine FORMUL KS5 C17 H16 N6 RESIDUE KSA 56 CONECT O3 1 C22 CONECT C22 3 O3 O5 C1 CONECT O5 2 C22 C26 CONECT C26 4 O5 H261 H262 H263 CONECT C1 4 C22 O4 C2 C27 CONECT O4 2 C1 HO4 CONECT C2 4 C1 O1 C25 N1 CONECT O1 2 C2 C24 CONECT C25 4 C2 H251 H252 H253 CONECT N1 3 C2 C3 C10 CONECT C3 3 N1 C4 C8 CONECT C4 3 C3 N2 C5 CONECT N2 3 C4 C24 C17 CONECT C24 4 O1 N2 C27 H24 CONECT C27 4 C1 C24 H271 H272 CONECT C17 3 N2 C18 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 C5 CONECT C5 3 C4 C16 C6 CONECT C6 3 C5 C15 C7 CONECT C15 3 C6 O2 N3 CONECT O2 1 C15 CONECT C7 3 C6 C23 C8 CONECT C23 4 C7 N3 H231 H232 CONECT N3 3 C15 C23 HN3 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 C10 C14 CONECT C10 3 N1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO4 1 O4 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN3 1 N3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET KSA 56 HETNAM KSA K-252A FORMUL KSA C27 H21 N3 O5 RESIDUE KSC 49 CONECT C1 3 N2 C5 N16 CONECT N2 2 C1 N3 CONECT N3 3 N2 C4 C6 CONECT C4 3 N3 C5 N9 CONECT C5 3 C1 C4 C23 CONECT C6 3 N3 C7 N11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 C10 CONECT N9 2 C4 C8 CONECT C10 4 C8 H10 H10A H10B CONECT N11 3 C6 C12 HN11 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C13 C14 H15 H15A CONECT N16 3 C1 C17 HN16 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 O26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C5 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 HN25 HN2A CONECT O26 2 C20 C27 CONECT C27 4 O26 H27 H27A H27B CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET KSC 49 HETNAM KSC 7-[(cyclopropylmethyl)amino]-2-[(4-methoxyphenyl)amino] HETNAM 2 KSC -5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide FORMUL KSC C19 H22 N6 O2 RESIDUE KSE 57 CONECT C1 3 N2 C5 N32 CONECT N2 2 C1 N3 CONECT N3 3 N2 C4 C6 CONECT C4 3 N3 C5 N9 CONECT C5 3 C1 C4 C42 CONECT C6 3 N3 C7 N15 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 C11 CONECT N9 2 C4 C8 CONECT C11 4 C8 H11 H11A H11B CONECT N15 3 C6 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 N20 C21 C25 CONECT N20 3 C17 HN20 HN2A CONECT C21 4 C17 H21 H21A H21B CONECT C25 4 C17 H25 H25A H25B CONECT N32 3 C1 C33 HN32 CONECT C33 3 N32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 O48 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 O49 CONECT C38 3 C33 C37 H38 CONECT C42 3 C5 O43 N44 CONECT O43 1 C42 CONECT N44 3 C42 HN44 HN4A CONECT O48 2 C35 C54 CONECT O49 2 C37 C50 CONECT C50 4 O49 H50 H50A H50B CONECT C54 4 O48 H54 H54A H54B CONECT H7 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN32 1 N32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H38 1 C38 CONECT HN44 1 N44 CONECT HN4A 1 N44 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H50B 1 C50 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 END HET KSE 57 HETNAM KSE 7-[(2-amino-2-methylpropyl)amino]-2-[(3,5-dimethoxyphen HETNAM 2 KSE yl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxami HETNAM 3 KSE de FORMUL KSE C20 H27 N7 O3 RESIDUE KSF 36 CONECT CL23 1 C18 CONECT C18 3 CL23 C17 C19 CONECT C17 3 C18 C22 N16 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 H19 CONECT N16 3 C17 C2 HN16 CONECT C2 3 N16 N3 C1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 N6 C10 CONECT N6 3 C5 C7 C1 CONECT C7 3 N6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C1 H9 CONECT C1 3 C2 N6 C9 CONECT C10 3 C5 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT HN16 1 N16 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET KSF 36 HETNAM KSF N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amin HETNAM 2 KSF e FORMUL KSF C18 H13 Cl1 N4 RESIDUE KSG 51 CONECT C1 4 O1 O7 C12 H1 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 C7 H2 CONECT C3 4 C2 O2 C4 H3 CONECT O2 2 C3 HO2 CONECT C4 4 C3 O3 C5 H4 CONECT O3 2 C4 HO3 CONECT C5 4 C4 O4 C6 H5 CONECT O4 2 C5 HO4 CONECT C6 4 C5 O5 C7 H6 CONECT O5 2 C6 HO5 CONECT C7 4 C2 C6 O6 H7 CONECT O6 2 C7 HO6 CONECT O7 2 C1 C8 CONECT C8 4 O7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 N2 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C1 C11 N1 H12 CONECT N1 3 C12 HN11 HN12 CONECT N2 3 C10 C13 HN2 CONECT C13 3 N2 N3 C14 CONECT N3 2 C13 HN3 CONECT C14 3 C13 O8 O9 CONECT O8 1 C14 CONECT O9 2 C14 HO9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO9 1 O9 END HET KSG 51 HETSYN KSG KASUGAMYCIN HETNAM KSG (1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2- HETNAM 2 KSG AMINO-4-{[CARBOXY(IMINO)METHYL]AMINO}-2,3,4,6-TETRADEOX HETNAM 3 KSG Y-ALPHA-D-ARABINO-HEXOPYRANOSIDE FORMUL KSG C14 H25 N3 O9 RESIDUE KSH 60 CONECT N1 3 C2 C6 N9 CONECT C2 3 N1 C3 N42 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C37 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 N9 N16 CONECT N9 2 N1 C8 CONECT C10 3 C7 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 HN12 HN1A CONECT N16 3 C8 C17 HN16 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 O31 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O26 CONECT C22 3 C17 C21 H22 CONECT O26 2 C21 C27 CONECT C27 4 O26 H27 H27A H27B CONECT O31 2 C19 C32 CONECT C32 4 O31 H32 H32A H32B CONECT C37 4 C4 C38 H37 H37A CONECT C38 4 C37 H38 H38A H38B CONECT N42 3 C2 C43 C46 CONECT C43 4 N42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 N42 C45 C53 H46 CONECT C53 4 C46 O55 H53 H53A CONECT O55 2 C53 HO55 CONECT H3 1 C3 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT HO55 1 O55 END HET KSH 60 HETNAM KSH 2-[(3,5-dimethoxyphenyl)amino]-5-ethyl-7-[(2R)-2-(hydro HETNAM 2 KSH xymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-ca HETNAM 3 KSH rboxamide FORMUL KSH C22 H28 N6 O4 RESIDUE KSK 61 CONECT N1 3 C2 C6 N9 CONECT C2 3 N1 C3 N26 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C24 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 N9 N13 CONECT N9 2 N1 C8 CONECT C10 3 C7 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 HN12 HN1A CONECT N13 3 C8 C14 HN13 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O20 CONECT C19 3 C14 C18 H19 CONECT O20 2 C18 C21 CONECT C21 4 O20 H21 H21A H21B CONECT O22 2 C16 C23 CONECT C23 4 O22 H23 H23A H23B CONECT C24 4 C4 C25 C30 H24 CONECT C25 4 C24 C30 H25 H25A CONECT N26 3 C2 C27 HN26 CONECT C27 4 N26 C28 H27 H27A CONECT C28 4 C27 N29 C31 C32 CONECT N29 3 C28 HN29 HN2A CONECT C30 4 C24 C25 H30 H30A CONECT C31 4 C28 H31 H31A H31B CONECT C32 4 C28 H32 H32A H32B CONECT H3 1 C3 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET KSK 61 HETNAM KSK 7-[(2-amino-2-methylpropyl)amino]-5-cyclopropyl-2-[(3,5 HETNAM 2 KSK -dimethoxyphenyl)amino]pyrazolo[1,5-a]pyrimidine-3-carb HETNAM 3 KSK oxamide FORMUL KSK C22 H29 N7 O3 RESIDUE KSL 42 CONECT C8 4 C7 H8 H8A H8B CONECT C7 3 C8 C5 C6 CONECT C5 3 C7 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C6 3 C7 C2 N9 CONECT C2 3 C3 C6 C1 CONECT C1 4 C2 H1 H1A H1B CONECT N9 3 C6 C10 HN9 CONECT C10 3 N9 C18 N11 CONECT C18 3 C10 C17 N14 CONECT C17 3 C18 N16 H17 CONECT N16 2 C17 C15 CONECT C15 3 N16 N14 H15 CONECT N14 3 C18 C15 C13 CONECT C13 3 N14 C12 C19 CONECT C12 3 C13 N11 H12 CONECT N11 2 C10 C12 CONECT C19 3 C13 C24 C20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN9 1 N9 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 END HET KSL 42 HETNAM KSL N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8- HETNAM 2 KSL amine FORMUL KSL C20 H18 N4 RESIDUE KSM 52 CONECT CL24 1 C12 CONECT C12 3 CL24 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C20 C11 CONECT C20 4 C16 H20 H20A H20B CONECT C11 3 C12 C16 N10 CONECT N10 3 C11 C9 HN10 CONECT C9 3 N10 C4 N8 CONECT C4 3 C9 C5 N3 CONECT C5 3 C4 N1 H5 CONECT N1 2 C5 C2 CONECT N8 2 C9 C7 CONECT C7 3 N8 C27 C6 CONECT C27 3 C7 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C26 N30 CONECT C26 3 C29 C6 H26 CONECT C6 3 C7 C26 N3 CONECT N3 3 C4 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N30 3 C29 C35 C31 CONECT C35 4 N30 C34 H35 H35A CONECT C34 4 C35 N33 H34 H34A CONECT N33 3 C34 C32 HN33 CONECT C32 4 N33 C43 C31 H32 CONECT C43 4 C32 H43 H43A H43B CONECT C31 4 N30 C32 H31 H31A CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN10 1 N10 CONECT H5 1 C5 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H2 1 C2 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN33 1 N33 CONECT H32 1 C32 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H31 1 C31 CONECT H31A 1 C31 END HET KSM 52 HETNAM KSM N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1 HETNAM 2 KSM -yl]imidazo[1,5-a]quinoxalin-4-amine FORMUL KSM C22 H23 Cl1 N6 RESIDUE KSR 35 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C9 CONECT C4 3 C3 N5 N11 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H6 CONECT C9 3 C3 C10 H9 CONECT C10 3 C9 N11 C14 CONECT N11 3 C4 C10 HN11 CONECT C14 3 C10 C15 C18 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 N17 C23 CONECT N17 3 C16 C18 C27 CONECT C18 3 C14 N17 H18 CONECT C20 3 C15 C21 H20 CONECT C21 3 C20 C22 O31 CONECT C22 3 C21 C23 H22 CONECT C23 3 C16 C22 H23 CONECT C27 4 N17 H27 H27A H27B CONECT O31 2 C21 C32 CONECT C32 4 O31 H32 H32A H32B CONECT H1 1 C1 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN11 1 N11 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET KSR 35 HETNAM KSR 6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]p HETNAM 2 KSR yrazine FORMUL KSR C16 H14 N4 O1 RESIDUE KSS 39 CONECT C1 3 N2 N5 C6 CONECT N2 3 C1 C3 C9 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 2 C1 C4 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 N8 C21 CONECT N8 2 C7 C9 CONECT C9 3 N2 N8 S12 CONECT S12 2 C9 C13 CONECT C13 4 S12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C21 3 C7 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 O30 CONECT C25 3 C24 C26 O31 CONECT C26 3 C21 C25 H26 CONECT O30 2 C24 C32 CONECT O31 2 C25 C36 CONECT C32 4 O30 H32 H32A H32B CONECT C36 4 O31 H36 H36A H36B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET KSS 39 HETNAM KSS 7-(3,4-dimethoxyphenyl)-5-(ethylsulfanyl)imidazo[1,2-c] HETNAM 2 KSS pyrimidine FORMUL KSS C16 H17 N3 O2 S1 RESIDUE KST 34 CONECT O2 1 C9 CONECT C9 3 O2 O1 C8 CONECT O1 2 C9 HO1 CONECT C8 3 C9 S C7 CONECT S 2 C8 C6 CONECT C6 3 S C5 H6 CONECT C7 3 C8 C5 H7 CONECT C5 3 C6 C7 N1 CONECT N1 3 C5 C4 HN1 CONECT C4 4 N1 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 CA H11 H12 CONECT CA 4 C1 N C HA CONECT N 3 CA HN1A HN2 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HA 1 CA CONECT HN1A 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET KST 34 HETNAM KST N~6~-(5-CARBOXY-3-THIENYL)-L-LYSINE FORMUL KST C11 H16 N2 O4 S1 RESIDUE KT3 96 CONECT N2A 3 CD1 CA2 H2 CONECT CD1 3 N2A OEB CG1 CONECT OEB 1 CD1 CONECT CG1 4 CD1 CB1 HG11 HG21 CONECT CB1 4 CG1 CA1 HB11 HB21 CONECT CA1 4 CB1 C1A N1A HA1A CONECT C1A 3 CA1 O11 O1A CONECT O11 2 C1A HXT1 CONECT O1A 1 C1A CONECT N1A 3 CA1 C H1 CONECT C 3 N1A O C14 CONECT O 1 C CONECT C14 3 C C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C10 CONECT C10 4 C11 C5 C1 H10 CONECT C5 4 C10 C6 OA2 OA1 CONECT C6 4 C5 F2 F1 F3 CONECT F2 1 C6 CONECT F1 1 C6 CONECT F3 1 C6 CONECT OA2 2 C5 HA2 CONECT OA1 2 C5 HA1 CONECT C1 4 C10 C2 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C7 C9 CONECT C7 3 C4 N8 N1 CONECT N8 3 C7 HN81 HN82 CONECT C9 3 C4 O1 N3 CONECT O1 2 C9 HO1 CONECT N3 2 C9 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 2 C7 C8 CONECT OEN 2 CD3 HE23 CONECT OED 1 CD3 CONECT CD3 3 OEN OED CG3 CONECT CG3 4 CD3 CB3 HG13 HG23 CONECT CB3 4 CG3 CA3 HB13 HB23 CONECT CA3 4 CB3 C3A N3A HA3 CONECT C3A 3 CA3 O3 O12 CONECT O3 1 C3A CONECT O12 2 C3A HXT3 CONECT N3A 3 CA3 CD2 H3 CONECT OEC 1 CD2 CONECT CD2 3 N3A OEC CG2 CONECT CG2 4 CD2 CB2 HG12 HG22 CONECT CB2 4 CG2 CA2 HB12 HB22 CONECT CA2 4 N2A CB2 C2A HA2A CONECT C2A 3 CA2 O2 O13 CONECT O2 1 C2A CONECT O13 2 C2A HXT2 CONECT H2 1 N2A CONECT HG11 1 CG1 CONECT HG21 1 CG1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HA1A 1 CA1 CONECT HXT1 1 O11 CONECT H1 1 N1A CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT HA2 1 OA2 CONECT HA1 1 OA1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO1 1 O1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HE23 1 OEN CONECT HG13 1 CG3 CONECT HG23 1 CG3 CONECT HB13 1 CB3 CONECT HB23 1 CB3 CONECT HA3 1 CA3 CONECT HXT3 1 O12 CONECT H3 1 N3A CONECT HG12 1 CG2 CONECT HG22 1 CG2 CONECT HB12 1 CB2 CONECT HB22 1 CB2 CONECT HA2A 1 CA2 CONECT HXT2 1 O13 END HET KT3 96 HETNAM KT3 N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1 HETNAM 2 KT3 -(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL HETNAM 3 KT3 }-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID FORMUL KT3 C32 H40 F3 N7 O14 RESIDUE KT5 128 CONECT N2A 3 CD1 CA2 H2 CONECT CD1 3 N2A OEB CG1 CONECT OEB 1 CD1 CONECT CG1 4 CD1 CB1 HG11 HG21 CONECT CB1 4 CG1 CA1 HB11 HB21 CONECT CA1 4 CB1 C1A N1A HA1A CONECT C1A 3 CA1 O11 O1A CONECT O11 2 C1A HXT1 CONECT O1A 1 C1A CONECT N1A 3 CA1 C H1 CONECT C 3 N1A O C14 CONECT O 1 C CONECT C14 3 C C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C10 CONECT C10 4 C11 C5 C1 H10 CONECT C5 4 C10 C6 OA2 OA1 CONECT C6 4 C5 F2 F1 F3 CONECT F2 1 C6 CONECT F1 1 C6 CONECT F3 1 C6 CONECT OA2 2 C5 HA2 CONECT OA1 2 C5 HA1 CONECT C1 4 C10 C2 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C7 C9 CONECT C7 3 C4 N8 N1 CONECT N8 3 C7 HN81 HN82 CONECT C9 3 C4 O1 N3 CONECT O1 2 C9 HO1 CONECT N3 2 C9 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 HN21 HN22 CONECT N1 2 C7 C8 CONECT OEF 1 CD5 CONECT OEP 2 CD5 HE25 CONECT CD5 3 OEF OEP CG5 CONECT CG5 4 CD5 CB5 HG15 HG25 CONECT CB5 4 CG5 CA5 HB15 HB25 CONECT CA5 4 CB5 C5A N5 HA5 CONECT C5A 3 CA5 O5 O12 CONECT O5 1 C5A CONECT O12 2 C5A HXT5 CONECT N5 3 CA5 CD4 H5 CONECT OEE 1 CD4 CONECT CD4 3 N5 OEE CG4 CONECT CG4 4 CD4 CB4 HG14 HG24 CONECT CB4 4 CG4 CA4 HB14 HB24 CONECT CA4 4 CB4 C4A N4 HA4 CONECT C4A 3 CA4 O4 O13 CONECT O4 1 C4A CONECT O13 2 C4A HXT4 CONECT N4 3 CA4 CD3 H4 CONECT OED 1 CD3 CONECT CD3 3 N4 OED CG3 CONECT CG3 4 CD3 CB3 HG13 HG23 CONECT CB3 4 CG3 CA3 HB13 HB23 CONECT CA3 4 CB3 C3A N3A HA3 CONECT C3A 3 CA3 O3 O14 CONECT O3 1 C3A CONECT O14 2 C3A HXT3 CONECT N3A 3 CA3 CD2 H3 CONECT OEC 1 CD2 CONECT CD2 3 N3A OEC CG2 CONECT CG2 4 CD2 CB2 HG12 HG22 CONECT CB2 4 CG2 CA2 HB12 HB22 CONECT CA2 4 N2A CB2 C2A HA2A CONECT C2A 3 CA2 O2 O15 CONECT O2 1 C2A CONECT O15 2 C2A HXT2 CONECT H2 1 N2A CONECT HG11 1 CG1 CONECT HG21 1 CG1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HA1A 1 CA1 CONECT HXT1 1 O11 CONECT H1 1 N1A CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT HA2 1 OA2 CONECT HA1 1 OA1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO1 1 O1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HE25 1 OEP CONECT HG15 1 CG5 CONECT HG25 1 CG5 CONECT HB15 1 CB5 CONECT HB25 1 CB5 CONECT HA5 1 CA5 CONECT HXT5 1 O12 CONECT H5 1 N5 CONECT HG14 1 CG4 CONECT HG24 1 CG4 CONECT HB14 1 CB4 CONECT HB24 1 CB4 CONECT HA4 1 CA4 CONECT HXT4 1 O13 CONECT H4 1 N4 CONECT HG13 1 CG3 CONECT HG23 1 CG3 CONECT HB13 1 CB3 CONECT HB23 1 CB3 CONECT HA3 1 CA3 CONECT HXT3 1 O14 CONECT H3 1 N3A CONECT HG12 1 CG2 CONECT HG22 1 CG2 CONECT HB12 1 CB2 CONECT HB22 1 CB2 CONECT HA2A 1 CA2 CONECT HXT2 1 O15 END HET KT5 128 HETNAM KT5 N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1 HETNAM 2 KT5 -(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL HETNAM 3 KT5 }-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GL HETNAM 4 KT5 UTAMYL-GLUTAMIC ACID FORMUL KT5 C42 H54 F3 N9 O20 RESIDUE KTA 23 CONECT C8 3 O1 O2 C7 CONECT O1 2 C8 HA CONECT O2 1 C8 CONECT C7 4 C8 C1 H7C1 H7C2 CONECT C1 4 C7 C2 C6 H1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT O3 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H1 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HA 1 O1 END HET KTA 23 HETNAM KTA (S)-CYCLOHEXANONE-2-ACETATE FORMUL KTA C8 H12 O3 RESIDUE KTC 55 CONECT O1 2 C17 H1 CONECT C17 3 O1 O C16 CONECT O 1 C17 CONECT C16 4 C17 C15 H2 H3 CONECT C15 4 C16 C14 H4 H5 CONECT C14 4 C15 C13 H6 H7 CONECT C13 4 C14 C12 H8 H9 CONECT C12 4 C13 C11 H10 H11 CONECT C11 4 C12 C10 H12 H13 CONECT C10 4 C11 C9 H14 H15 CONECT C9 4 C10 C8 H16 H17 CONECT C8 3 C9 O2 C7 CONECT O2 1 C8 CONECT C7 4 C8 C6 H18 H19 CONECT C6 4 C7 C5 H20 H21 CONECT C5 4 C6 C4 H22 H23 CONECT C4 4 C5 C3 H24 H25 CONECT C3 4 C4 C2 H26 H27 CONECT C2 4 C3 C1 H28 H29 CONECT C1 4 C2 C H30 H31 CONECT C 4 C1 H32 H33 H34 CONECT H1 1 O1 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C6 CONECT H21 1 C6 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H24 1 C4 CONECT H25 1 C4 CONECT H26 1 C3 CONECT H27 1 C3 CONECT H28 1 C2 CONECT H29 1 C2 CONECT H30 1 C1 CONECT H31 1 C1 CONECT H32 1 C CONECT H33 1 C CONECT H34 1 C END HET KTC 55 HETNAM KTC 10-oxooctadecanoic acid FORMUL KTC C18 H34 O3 RESIDUE KTD 34 CONECT CAJ 3 CAV CAS H1 CONECT CAV 3 CAJ SAP CAU CONECT SAP 2 CAV N1 CONECT N1 2 SAP N2 CONECT N2 2 N1 CAU CONECT CAU 3 CAV N2 CAI CONECT CAI 3 CAU CAH H2 CONECT CAH 3 CAI CAS H3 CONECT CAS 3 CAJ CAH N3 CONECT N3 3 CAS CAR H4 CONECT CAR 3 N3 OAB N CONECT OAB 1 CAR CONECT N 3 CAR CA H5 CONECT CA 4 N C H6 H7 CONECT C 3 CA O CAT CONECT O 1 C CONECT CAT 3 C CAF CAG CONECT CAF 3 CAT CAD H8 CONECT CAD 3 CAF CAC H9 CONECT CAC 3 CAD CAE H10 CONECT CAE 3 CAC CAG H11 CONECT CAG 3 CAT CAE H12 CONECT H1 1 CAJ CONECT H2 1 CAI CONECT H3 1 CAH CONECT H4 1 N3 CONECT H5 1 N CONECT H6 1 CA CONECT H7 1 CA CONECT H8 1 CAF CONECT H9 1 CAD CONECT H10 1 CAC CONECT H11 1 CAE CONECT H12 1 CAG END HET KTD 34 HETNAM KTD 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)u HETNAM 2 KTD rea FORMUL KTD C15 H12 N4 O2 S1 RESIDUE KTH 10 CONECT S1 2 C5 C2 CONECT O2 1 C2' CONECT C5 3 S1 C4 H5 CONECT C2 3 S1 C2' N3 CONECT C2' 3 O2 C2 H2' CONECT C4 3 C5 N3 H4 CONECT N3 2 C2 C4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H4 1 C4 END HET KTH 10 HETNAM KTH 2-KETOTHIAZOLE FORMUL KTH C4 H3 N1 O1 S1 RESIDUE KTJ 22 CONECT CAH 3 CAI CAG H1 CONECT CAI 3 CAH CAJ H2 CONECT CAJ 3 CAI OAM CAK CONECT OAM 2 CAJ H3 CONECT CAK 3 CAJ CAL H4 CONECT CAL 3 CAK CAG H5 CONECT CAG 3 CAH CAL CAC CONECT CAC 3 CAG CAB CAD CONECT CAB 3 CAC NAA H6 CONECT NAA 3 CAB NAE H7 CONECT NAE 2 NAA CAD CONECT CAD 3 CAC NAE NAF CONECT NAF 3 CAD H8 H9 CONECT H1 1 CAH CONECT H2 1 CAI CONECT H3 1 OAM CONECT H4 1 CAK CONECT H5 1 CAL CONECT H6 1 CAB CONECT H7 1 NAA CONECT H8 1 NAF CONECT H9 1 NAF END HET KTJ 22 HETNAM KTJ 4-(3-amino-1H-pyrazol-4-yl)phenol FORMUL KTJ C9 H9 N3 O1 RESIDUE KTK 34 CONECT CAO 3 CAP CAN H1 CONECT CAP 3 CAO CAQ H2 CONECT CAQ 3 CAP OAT CAR CONECT OAT 2 CAQ H3 CONECT CAR 3 CAQ CAS H4 CONECT CAS 3 CAR CAN H5 CONECT CAN 3 CAO CAS CAJ CONECT CAJ 3 CAN CAK CAB CONECT CAK 3 CAJ NAM NAL CONECT NAM 3 CAK H6 H7 CONECT NAL 2 CAK NAA CONECT NAA 3 NAL CAB H8 CONECT CAB 3 CAJ NAA CAC CONECT CAC 3 CAB CAH CAD CONECT CAH 3 CAC CAG H9 CONECT CAG 3 CAH CAF H10 CONECT CAF 3 CAG OAI CAE CONECT OAI 2 CAF H11 CONECT CAE 3 CAF CAD H12 CONECT CAD 3 CAC CAE OAU CONECT OAU 2 CAD H13 CONECT H1 1 CAO CONECT H2 1 CAP CONECT H3 1 OAT CONECT H4 1 CAR CONECT H5 1 CAS CONECT H6 1 NAM CONECT H7 1 NAM CONECT H9 1 CAH CONECT H10 1 CAG CONECT H11 1 OAI CONECT H12 1 CAE CONECT H13 1 OAU CONECT H8 1 NAA END HET KTK 34 HETNAM KTK 4-[3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene- HETNAM 2 KTK 1,3-diol FORMUL KTK C15 H13 N3 O3 RESIDUE KTL 50 CONECT OAA 2 CAL HOAA CONECT OAB 2 CAM HOAB CONECT OAC 2 CAQ HOAC CONECT OAD 2 CAR HOAD CONECT OAE 2 CAS HOAE CONECT OAF 2 CAT HOAF CONECT OAG 2 CAU HOAG CONECT OAH 2 CAV HOAH CONECT OAI 1 SAZ CONECT OAJ 1 SAZ CONECT OAK 1 SAZ CONECT CAL 4 OAA CAQ HAL HALA CONECT CAM 4 OAB CAW HAM HAMA CONECT CAN 4 CAR SAY HAN H22 CONECT CAO 4 CAS SAY HAO H23 CONECT OAP 2 CAX SAZ CONECT CAQ 4 OAC CAL CAT HAQ CONECT CAR 4 OAD CAN CAU HAR CONECT CAS 4 OAE CAO CAX HAS CONECT CAT 4 OAF CAQ CAV HAT CONECT CAU 4 OAG CAR CAW HAU CONECT CAV 4 OAH CAT CAX HAV CONECT CAW 4 CAM CAU SAY H24 CONECT CAX 4 OAP CAS CAV HAX CONECT SAY 3 CAN CAO CAW CONECT SAZ 4 OAI OAJ OAK OAP CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT H22 1 CAN CONECT H23 1 CAO CONECT H24 1 CAW END HET KTL 50 HETNAM KTL (1S,2R,3R,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hy HETNAM 2 KTL droxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl} HETNAM 3 KTL -2,3,4,5-tetrahydroxypentyl sulfate FORMUL KTL C12 H24 O12 S2 RESIDUE KTN 64 CONECT N1 3 C1 C3 C4 CONECT C1 3 N1 N2 HC1 CONECT N2 2 C1 C2 CONECT C2 3 N2 C3 HC2 CONECT C3 3 N1 C2 HC3 CONECT C4 4 N1 C5 HC41 HC42 CONECT C5 4 C4 O1 O2 C8 CONECT O1 2 C5 C6 CONECT C6 4 O1 C7 C14 HC6 CONECT C7 4 C6 O2 HC71 HC72 CONECT O2 2 C5 C7 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 CL2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT CL1 1 C11 CONECT C14 4 C6 O3 H141 H142 CONECT O3 2 C14 C15 CONECT C15 3 O3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N3 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N3 3 C18 C21 C24 CONECT C21 4 N3 C22 H211 H212 CONECT C22 4 C21 N4 H221 H222 CONECT N4 3 C22 C23 C25 CONECT C23 4 N4 C24 H231 H232 CONECT C24 4 N3 C23 H241 H242 CONECT C25 3 N4 O4 C26 CONECT O4 1 C25 CONECT C26 4 C25 H261 H262 H263 CONECT CL2 1 C9 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET KTN 64 HETSYN KTN KETOCONAZOLE HETNAM KTN CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZ HETNAM 2 KTN OL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZ HETNAM 3 KTN INE FORMUL KTN C26 H28 Cl2 N4 O4 RESIDUE KTP 44 CONECT P1 4 O1 C1 O3 O4 CONECT O1 1 P1 CONECT O2 1 C2 CONECT C1 4 P1 C2 C14 HC1 CONECT C2 3 O2 C1 C3 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 C12 HC11 CONECT C12 3 C3 C11 HC12 CONECT C13 3 C14 C22 HC13 CONECT C14 3 C1 C13 C15 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 HC16 CONECT C17 3 C16 C18 HC17 CONECT C18 3 C17 C19 HC18 CONECT C19 3 C18 C20 HC19 CONECT C20 3 C15 C19 C21 CONECT C21 3 C20 C22 HC21 CONECT C22 3 C13 C21 HC22 CONECT HC1 1 C1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC11 1 C11 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT HC16 1 C16 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT HC19 1 C19 CONECT HC21 1 C21 CONECT HC22 1 C22 END HET KTP 44 HETSYN KTP BIS-NAPTHYL BETA-KETOPHOSPHONIC ACID HETNAM KTP (2-NAPHTHALEN-2-YL-1-NAPHTHALEN-1-YL-2-OXO-ETHYL)-PHOSP HETNAM 2 KTP HONIC ACID FORMUL KTP C22 H17 O4 P1 RESIDUE KTR 32 CONECT O3 2 C9 H1 CONECT C4 3 C5 C3 H2 CONECT C5 3 C4 N1 C8 CONECT C6 4 N1 C7 H3 H4 CONECT N1 3 C5 C6 C2 CONECT C7 4 C6 C8 H5 H6 CONECT C8 4 C5 C7 C9 H7 CONECT C9 3 O3 C8 O2 CONECT C10 3 C11 C15 C1 CONECT C11 3 C10 C12 H8 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C15 3 C10 C14 H12 CONECT O1 1 C1 CONECT C1 3 C10 O1 C2 CONECT C2 3 N1 C1 C3 CONECT C3 3 C4 C2 H13 CONECT O2 1 C9 CONECT H1 1 O3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C3 END HET KTR 32 HETSYN KTR Ketorolac HETNAM KTR (1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic HETNAM 2 KTR acid FORMUL KTR C15 H13 N1 O3 RESIDUE KTU 34 CONECT C11 3 C10 H1 H2 CONECT C10 3 C11 C9 H4 CONECT C9 4 C10 O2 H5 H3 CONECT O2 2 C9 C2 CONECT C2 4 O2 C1 C3 O6 CONECT C1 3 C2 O1A O1B CONECT O1A 1 C1 CONECT O1B 2 C1 H6 CONECT C3 4 C2 C4 H7 H8 CONECT O6 2 C2 C6 CONECT C6 3 O6 C7 C5 CONECT C7 4 C6 O7 C8 H10 CONECT O7 2 C7 H11 CONECT C8 4 C7 O8 H12 H13 CONECT O8 2 C8 H14 CONECT C5 3 C6 C4 H15 CONECT C4 4 C3 C5 O1 H17 CONECT O1 2 C4 H18 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H4 1 C10 CONECT H5 1 C9 CONECT H6 1 O1B CONECT H7 1 C3 CONECT H8 1 C3 CONECT H10 1 C7 CONECT H11 1 O7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 O8 CONECT H15 1 C5 CONECT H17 1 C4 CONECT H18 1 O1 CONECT H3 1 C9 END HET KTU 34 HETNAM KTU prop-2-en-1-yl 3,5-dideoxy-alpha-D-threo-oct-5-en-2-ulo HETNAM 2 KTU pyranosidonic acid FORMUL KTU C11 H16 O7 RESIDUE KTZ 44 CONECT CAL 3 CAH CAS HAL CONECT CAH 3 CAL CAE HAH CONECT CAE 3 CAH CAI HAE CONECT CAI 3 CAE CAM HAI CONECT CAM 3 CAI CAS HAM CONECT CAS 3 CAL CAM CAV CONECT CAV 3 CAS C5 CAT CONECT C5 3 CAV C6 C4 CONECT C6 3 C5 NAY N1 CONECT NAY 3 C6 CAB CAA CONECT CAB 4 NAY HAB1 HAB2 HAB3 CONECT CAA 4 NAY HAA1 HAA2 HAA3 CONECT N1 2 C6 C2 CONECT C2 3 N1 NAC N3 CONECT NAC 3 C2 HAC1 HAC2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAP CONECT NAP 3 C4 CAT HAP CONECT CAT 3 CAV NAP CAR CONECT CAR 3 CAT CAJ CAK CONECT CAJ 3 CAR CAF HAJ CONECT CAF 3 CAJ CAD HAF CONECT CAD 3 CAF CAG HAD CONECT CAG 3 CAD CAK HAG CONECT CAK 3 CAR CAG HAK CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HAP 1 NAP CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAG 1 CAG END HET KTZ 44 HETNAM KTZ N4,N4-dimethyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine HETNAM 2 KTZ -2,4-diamine FORMUL KTZ C20 H19 N5 RESIDUE KU8 49 CONECT C1N 4 C1K N2B H1N H1NA CONECT C1K 4 C1N C1L H1K H1KA CONECT C1L 4 C1K N1R H1L H1LA CONECT N1R 3 C1L C1M HN1R CONECT C1M 4 N1R C1O H1M H1MA CONECT C1O 4 C1M N2B H1O H1OA CONECT N2B 3 C1N C1O C1T CONECT C1T 3 N2B O1A C1W CONECT O1A 1 C1T CONECT C1W 3 C1T C1J C1V CONECT C1J 3 C1W C1U H1J CONECT C1V 3 C1W F1C C1G CONECT F1C 1 C1V CONECT C1G 3 C1V C1F H1G CONECT C1F 3 C1G C1U H1F CONECT C1U 3 C1J C1F C1P CONECT C1P 4 C1U C1X H1P H1PA CONECT C1X 3 C1P C1Z N1Q CONECT C1Z 3 C1X C1H C2A CONECT C1H 3 C1Z C1D H1H CONECT C1D 3 C1H C1E H1D CONECT C1E 3 C1D C1I H1E CONECT C1I 3 C1E C2A H1I CONECT C2A 3 C1Z C1I C1Y CONECT C1Y 3 C2A O1B N1S CONECT O1B 1 C1Y CONECT N1S 3 C1Y N1Q HN1S CONECT N1Q 2 C1X N1S CONECT H1N 1 C1N CONECT H1NA 1 C1N CONECT H1K 1 C1K CONECT H1KA 1 C1K CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT HN1R 1 N1R CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1O 1 C1O CONECT H1OA 1 C1O CONECT H1J 1 C1J CONECT H1G 1 C1G CONECT H1F 1 C1F CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H1H 1 C1H CONECT H1D 1 C1D CONECT H1E 1 C1E CONECT H1I 1 C1I CONECT HN1S 1 N1S END HET KU8 49 HETNAM KU8 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthala HETNAM 2 KU8 zin-1(2H)-one FORMUL KU8 C21 H21 F1 N4 O2 RESIDUE KV1 59 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C2 C3 HN1 CONECT O1 1 C3 CONECT C2 4 C1 N1 H2 H2A CONECT N2 3 C4 C7 C8 CONECT O2 1 C8 CONECT C3 3 N1 O1 C4 CONECT N3 3 C6 C17 HN3 CONECT O3 2 C10 C11 CONECT C4 4 N2 C3 C5 H4 CONECT N4 2 N5 C20 CONECT O4 1 C17 CONECT C5 4 C4 C6 H5 H5A CONECT N5 3 N4 C18 C23 CONECT C6 4 N3 C5 C7 H6 CONECT C7 4 N2 C6 H7 H7A CONECT C8 3 N2 O2 C9 CONECT C9 3 C8 C10 C16 CONECT C10 3 O3 C9 H10 CONECT C11 3 O3 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C9 C11 C15 CONECT C17 3 N3 O4 C18 CONECT C18 3 N5 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 N4 C19 C21 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 N5 H23 H23A H23B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET KV1 59 HETNAM KV1 N-((3R,5S)-1-(benzofuran-3-carbonyl)-5-(ethylcarbamoyl) HETNAM 2 KV1 pyrrolidin-3-yl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxa HETNAM 3 KV1 mide FORMUL KV1 C23 H27 N5 O4 RESIDUE KVC 51 CONECT C1 3 C2 N6 O7 CONECT C2 3 C1 N3 N17 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 N6 C27 CONECT N6 2 C1 C5 CONECT O7 2 C1 C8 CONECT C8 4 O7 C9 C18 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 F16 CONECT C14 3 C9 C13 H14 CONECT C15 3 C10 N31 O33 CONECT F16 1 C13 CONECT N17 3 C2 HN17 HN1A CONECT C18 4 C8 H18 H18A H18B CONECT C19 3 C20 C24 C28 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N23 N25 CONECT N23 3 C22 C24 C27 CONECT C24 3 C19 N23 H24 CONECT N25 2 C22 C26 CONECT C26 3 N25 C27 C30 CONECT C27 3 C5 N23 C26 CONECT C28 2 C19 N29 CONECT N29 1 C28 CONECT C30 4 C26 N31 H30 H30A CONECT N31 3 C15 C30 C32 CONECT C32 4 N31 H32 H32A H32B CONECT O33 1 C15 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET KVC 51 HETNAM KVC (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-t HETNAM 2 KVC etrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2 HETNAM 3 KVC ,5,11]benzoxadiazacyclotetradecine-14-carbonitrile FORMUL KVC C23 H18 F1 N7 O2 RESIDUE KVI 121 CONECT C7 3 O2 C8 N10 CONECT O2 1 C7 CONECT C8 4 C7 H32 H33 H34 CONECT N10 3 C7 C33 H9 CONECT C33 4 N10 C34 C35 H61 CONECT C34 3 C33 O8 N8 CONECT O8 1 C34 CONECT C35 4 C33 O9 C36 H62 CONECT O9 2 C35 H63 CONECT C36 4 C35 H64 H65 H66 CONECT N8 3 C34 C14 H40 CONECT C14 4 N8 C15 C16 H41 CONECT C15 3 C14 O5 N9 CONECT O5 1 C15 CONECT C16 4 C14 C17 C18 H12 CONECT C17 4 C16 C19 H13 H14 CONECT C18 4 C16 H15 H16 H17 CONECT C19 4 C17 H42 H43 H44 CONECT N9 3 C15 C20 H45 CONECT C20 4 N9 C21 C25 H18 CONECT C21 4 C20 C22 H19 H20 CONECT C22 4 C21 C23 H21 H22 CONECT C23 4 C22 C24 H46 H47 CONECT C24 4 C23 H48 H49 H50 CONECT C25 3 C20 O6 C26 CONECT O6 1 C25 CONECT C26 4 C25 C27 H23 H24 CONECT C27 4 C26 C28 C32 H51 CONECT C28 4 C27 C29 H52 H53 CONECT C29 4 C28 C30 H54 H55 CONECT C30 4 C29 C31 H56 H57 CONECT C31 4 C30 H58 H59 H60 CONECT C32 3 C27 O7 N6 CONECT O7 1 C32 CONECT N6 3 C32 C9 H35 CONECT C9 4 N6 C10 C11 H8 CONECT C10 3 C9 O3 N1 CONECT O3 1 C10 CONECT C11 4 C9 C12 H10 H11 CONECT C12 4 C11 C13 H36 H37 CONECT C13 3 C12 O4 N7 CONECT O4 1 C13 CONECT N7 3 C13 H38 H39 CONECT N1 3 C10 C1 H25 CONECT C1 4 N1 C6 C2 H1 CONECT C6 3 C1 O1 N5 CONECT O1 1 C6 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 N2 H6 H7 CONECT N2 3 C4 C5 H26 CONECT C5 3 N2 N4 N3 CONECT N4 3 C5 H28 H29 CONECT N3 2 C5 H27 CONECT N5 3 C6 H30 H31 CONECT H32 1 C8 CONECT H33 1 C8 CONECT H34 1 C8 CONECT H9 1 N10 CONECT H61 1 C33 CONECT H62 1 C35 CONECT H63 1 O9 CONECT H64 1 C36 CONECT H65 1 C36 CONECT H66 1 C36 CONECT H40 1 N8 CONECT H41 1 C14 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H42 1 C19 CONECT H43 1 C19 CONECT H44 1 C19 CONECT H45 1 N9 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H46 1 C23 CONECT H47 1 C23 CONECT H48 1 C24 CONECT H49 1 C24 CONECT H50 1 C24 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H51 1 C27 CONECT H52 1 C28 CONECT H53 1 C28 CONECT H54 1 C29 CONECT H55 1 C29 CONECT H56 1 C30 CONECT H57 1 C30 CONECT H58 1 C31 CONECT H59 1 C31 CONECT H60 1 C31 CONECT H35 1 N6 CONECT H8 1 C9 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H36 1 C12 CONECT H37 1 C12 CONECT H38 1 N7 CONECT H39 1 N7 CONECT H25 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H26 1 N2 CONECT H28 1 N4 CONECT H29 1 N4 CONECT H27 1 N3 CONECT H30 1 N5 CONECT H31 1 N5 END HET KVI 121 HETNAM KVI (2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino HETNAM 2 KVI )-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-b HETNAM 3 KVI utyl-4-oxononanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamim HETNAM 4 KVI idamido-1-oxopentan-2-yl]pentanediamide FORMUL KVI C36 H66 N10 O9 RESIDUE KVS 122 CONECT C 3 O CH3 N1 CONECT O 1 C CONECT CH3 4 C HH3 HH3A HH3B CONECT N1 3 C CA HN1 CONECT CA 4 N1 C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HOG1 CONECT CG2 4 CB HG2 HG2A HG2B CONECT N2 3 C1 CA1 HN2 CONECT CA1 4 N2 C2 CB1 HA1 CONECT C2 3 CA1 O2 N3 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 CG3 HB1 CONECT CG1 3 CB1 CD1 HG1 CONECT CG3 4 CB1 HG3 HG3A HG3B CONECT CD1 3 CG1 HD1 HD1A CONECT N3 3 C2 CA2 HN3 CONECT CA2 4 N3 CB2 CW HA2 CONECT CB2 4 CA2 CG HB2 HB2A CONECT CG 4 CB2 CD2 HG HGA CONECT CD2 4 CG CE HD2 HD2A CONECT CE 4 CD2 HE HEA HEB CONECT CW 4 CA2 OA OB CZ CONECT OA 2 CW HOA CONECT OB 2 CW HOB CONECT CZ 4 CW CJ HZ HZA CONECT CJ 4 CZ CL C3 HJ CONECT CL 4 CJ CX HL HLA CONECT CX 4 CL CV HX HXA CONECT CV 4 CX CY HV HVA CONECT CY 4 CV HY HYA HYB CONECT C3 3 CJ O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 CA3 HN4 CONECT CA3 4 N4 C4 CB3 HA3 CONECT C4 3 CA3 O4 N5 CONECT O4 1 C4 CONECT CB3 4 CA3 CG4 HB3 HB3A CONECT CG4 4 CB3 CD3 HG4 HG4A CONECT CD3 3 CG4 OE1 NE2 CONECT OE1 1 CD3 CONECT NE2 3 CD3 HNE2 HNEA CONECT N5 3 C4 CA4 HN5 CONECT CA4 4 N5 C5 CB4 HA4 CONECT C5 3 CA4 O5 N6 CONECT O5 1 C5 CONECT CB4 4 CA4 CG5 HB4 HB4A CONECT CG5 4 CB4 CD4 HG5 HG5A CONECT CD4 4 CG5 NE5 HD4 HD4A CONECT NE5 3 CD4 CZ1 HNE5 CONECT CZ1 3 NE5 NH1 NH2 CONECT NH1 3 CZ1 HNH1 HNHA CONECT NH2 2 CZ1 HNH2 CONECT N6 3 C5 HN6 HN6A CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HH3B 1 CH3 CONECT HN1 1 N1 CONECT HA 1 CA CONECT HB 1 CB CONECT HOG1 1 OG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HN2 1 N2 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG1 1 CG1 CONECT HG3 1 CG3 CONECT HG3A 1 CG3 CONECT HG3B 1 CG3 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HN3 1 N3 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG 1 CG CONECT HGA 1 CG CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HOA 1 OA CONECT HOB 1 OB CONECT HZ 1 CZ CONECT HZA 1 CZ CONECT HJ 1 CJ CONECT HL 1 CL CONECT HLA 1 CL CONECT HX 1 CX CONECT HXA 1 CX CONECT HV 1 CV CONECT HVA 1 CV CONECT HY 1 CY CONECT HYA 1 CY CONECT HYB 1 CY CONECT HN4 1 N4 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HG4 1 CG4 CONECT HG4A 1 CG4 CONECT HNE2 1 NE2 CONECT HNEA 1 NE2 CONECT HN5 1 N5 CONECT HA4 1 CA4 CONECT HB4 1 CB4 CONECT HB4A 1 CB4 CONECT HG5 1 CG5 CONECT HG5A 1 CG5 CONECT HD4 1 CD4 CONECT HD4A 1 CD4 CONECT HNE5 1 NE5 CONECT HNH1 1 NH1 CONECT HNHA 1 NH1 CONECT HNH2 1 NH2 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET KVS 122 HETNAM KVS N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino HETNAM 2 KVS ]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynona HETNAM 3 KVS noyl]-L-glutaminyl-L-argininamide FORMUL KVS C36 H66 N10 O10 RESIDUE KVY 62 CONECT N 3 C1 HN HNA CONECT C1 3 N C2 C4 CONECT N1 3 C3 C4 C5 CONECT O1 1 C6 CONECT C2 3 C1 C3 H2 CONECT N2 3 C6 C7 HN2 CONECT O2 1 C12 CONECT C3 3 N1 C2 C6 CONECT N3 3 C9 C10 C11 CONECT O3 1 C18 CONECT C4 3 C1 N1 H4 CONECT N4 3 C12 C13 HN4 CONECT O4 1 C21 CONECT C5 4 N1 H5 H5A H5B CONECT N5 3 C15 C16 C17 CONECT C6 3 O1 N2 C3 CONECT N6 3 C18 C19 HN6 CONECT C7 3 N2 C8 C10 CONECT N7 3 C21 C22 HN7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N3 C8 C12 CONECT C10 3 N3 C7 H10 CONECT C11 4 N3 H11 H11A H11B CONECT C12 3 O2 N4 C9 CONECT C13 3 N4 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 N5 C14 C18 CONECT C16 3 N5 C13 H16 CONECT C17 4 N5 H17 H17A H17B CONECT C18 3 O3 N6 C15 CONECT C19 4 N6 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 3 O4 N7 C20 CONECT C22 4 N7 H22 H22A H22B CONECT HN 1 N CONECT HNA 1 N CONECT HN7 1 N7 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 END HET KVY 62 HETNAM KVY 4-amino-1-methyl-N-{1-methyl-5-[(1-methyl-5-{[3-(methyl HETNAM 2 KVY amino)-3-oxopropyl]carbamoyl}-1H-pyrrol-3-yl)carbamoyl] HETNAM 3 KVY -1H-pyrrol-3-yl}-1H-pyrrole-2-carboxamide FORMUL KVY C22 H28 N8 O4 RESIDUE KWS 29 CONECT C 3 O CA3 OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 3 N2 N3 CA CONECT C2 3 O2 N3 CA2 CONECT N2 2 C1 CA2 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA 4 N C1 CB HA CONECT CB 4 CA OG1 CG2 HB CONECT CA2 3 C2 N2 CB2 CONECT CA3 4 C N3 HA3 HA3A CONECT CB2 3 CA2 HB2 HB2A CONECT OG1 2 CB HOG1 CONECT CG2 4 CB HG2 HG2A HG2B CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HOG1 1 OG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HXT 1 OXT END HET KWS 29 HETSYN KWS PEPTIDE DERIVED CHROMOPHORE HETNAM KWS {2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-ox HETNAM 2 KWS o-4,5-dihydro-1H-imidazol-1-yl}acetic acid FORMUL KWS C9 H13 N3 O4 RESIDUE KWT 55 CONECT C1 4 O1 C9 C23 HC1 CONECT O1 2 C1 C2 CONECT C9 4 C1 C4 C8 C10 CONECT C23 4 C1 O8 H231 H232 CONECT C2 3 O1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 C19 CONECT C4 3 C9 C3 C5 CONECT C19 3 C3 O5 H19 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O3 C7 CONECT O5 2 C19 C5 CONECT O3 1 C6 CONECT C7 3 C6 C8 C15 CONECT O6 2 C11 C21 CONECT C11 4 O6 C8 C12 H11 CONECT C21 3 O6 O7 C22 CONECT C8 3 C9 C7 C11 CONECT C15 4 C7 C13 C16 H15 CONECT C10 4 C9 H101 H102 H103 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C15 C12 C14 C18 CONECT C14 4 C13 H141 H142 H143 CONECT C18 3 C13 C17 O4 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C18 C16 H171 H172 CONECT O4 1 C18 CONECT O7 1 C21 CONECT C22 4 C21 H221 H222 H223 CONECT O8 2 C23 C24 CONECT C24 4 O8 H241 H242 H243 CONECT HC1 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H19 1 C19 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET KWT 55 HETSYN KWT [1S-(1A,6BA,9AB,11A,11BB)]-11-(ACETYLOXY)-1,6B,7,8,9A,1 HETSYN 2 KWT 0,11,11B-OCTAHYDRO-1-(METHOXYMETHLY) -9A,11B-DIMETHYL-3 HETSYN 3 KWT H-FURO[4,3,2-DE]INDENL[4,5-H]-2-BENZOPYRAN-3,6,9,TRIONE HETSYN 4 KWT ; WORTMANNIN HETNAM KWT (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)MET HETNAM 2 KWT HYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3 HETNAM 3 KWT H-FURO[4,3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETAT HETNAM 4 KWT E FORMUL KWT C23 H24 O8 RESIDUE KWZ 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C8 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 C26 CONECT C7 3 C2 C12 C16 CONECT C8 4 C4 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C10 C21 C25 CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C7 C15 H16 CONECT C17 4 C13 F18 F19 F20 CONECT F18 1 C17 CONECT F19 1 C17 CONECT F20 1 C17 CONECT C21 4 N11 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N11 C24 H25 H25A CONECT C26 2 C6 N27 CONECT N27 1 C26 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 END HET KWZ 48 HETNAM KWZ 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl HETNAM 2 KWZ ]pyrimidine-2-carbonitrile FORMUL KWZ C20 H21 F3 N4 RESIDUE KX1 54 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C7 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 C17 CONECT C7 4 C4 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 N18 H9 H9A CONECT C10 4 C2 C11 C13 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C14 H12 H12A CONECT C13 4 C10 C15 H13 H13A CONECT C14 4 C12 C16 H14 H14A CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C14 C15 H16 H16A CONECT C17 2 C6 N19 CONECT N18 3 C9 C20 C24 CONECT N19 1 C17 CONECT C20 4 N18 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 N18 C23 H24 H24A CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 END HET KX1 54 HETNAM KX1 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-ca HETNAM 2 KX1 rbonitrile FORMUL KX1 C20 H30 N4 RESIDUE KX2 96 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 C20 HN1 CONECT O1 1 C1 CONECT C2 3 C1 C3 C22 CONECT N2 3 C24 HN2 HN2A CONECT O2 2 C6 C23 CONECT C3 3 C2 C4 H3 CONECT O3 2 C7 C24 CONECT C4 3 C3 C5 H4 CONECT O4 1 C24 CONECT C5 3 C4 C6 H5 CONECT O5 2 C11 HO5 CONECT C6 4 O2 C5 C7 H6 CONECT O6 2 C12 C27 CONECT C7 4 O3 C6 C8 H7 CONECT C8 3 C7 C9 C25 CONECT O8 1 C18 CONECT C9 3 C8 C10 H9 CONECT O9 1 C21 CONECT C10 4 C9 C11 C26 H10 CONECT C11 4 O5 C10 C12 H11 CONECT C12 4 O6 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 C28 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 N29 CONECT C18 3 O8 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 N1 C19 C21 CONECT C21 3 O9 C16 C20 CONECT C22 4 C2 H22 H22A H22B CONECT C23 4 O2 H23 H23A H23B CONECT C24 3 N2 O3 O4 CONECT C25 4 C8 H25 H25A H25B CONECT C26 4 C10 H26 H26A H26B CONECT C27 4 O6 H27 H27A H27B CONECT C28 4 C14 H28 H28A H28B CONECT N29 3 C17 C30 HN29 CONECT C30 4 N29 C31 H30 H30A CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 C36 CONECT C33 4 N32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 N32 C35 H36 H36A CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 END HET KX2 96 HETNAM KX2 (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimet HETNAM 2 KX2 hoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-{[2-(pyrr HETNAM 3 KX2 olidin-1-yl)ethyl]amino}-2-azabicyclo[16.3.1]docosa-1(2 HETNAM 4 KX2 1),4,6,10,18-pentaen-9-yl carbamate FORMUL KX2 C34 H50 N4 O8 RESIDUE KXA 48 CONECT C01 3 C02 C04 H01 CONECT C02 3 C01 C05 H02 CONECT C03 3 C06 C08 H03 CONECT C04 3 C01 C12 H04 CONECT C05 3 C02 C13 H05 CONECT C06 3 C03 C14 H06 CONECT C07 3 C14 C15 H07 CONECT C08 3 C03 C09 C15 CONECT C09 3 C08 C10 C11 CONECT C10 3 C09 C16 C19 CONECT C11 3 C09 C17 C22 CONECT C12 3 C04 C13 N24 CONECT C13 3 C05 C12 O27 CONECT C14 3 C06 C07 CL1 CONECT C15 3 C07 C08 CL2 CONECT C16 3 C10 C18 N23 CONECT C17 3 C11 C20 N23 CONECT C18 3 C16 N24 O26 CONECT C19 4 C10 N24 H19 H19A CONECT C20 4 C17 H20 H20A H20B CONECT C21 4 O27 H21 H21A H21B CONECT C22 4 C11 N25 H22 H22A CONECT N23 2 C16 C17 CONECT N24 3 C12 C18 C19 CONECT N25 3 C22 HN25 HN2A CONECT O26 1 C18 CONECT O27 2 C13 C21 CONECT CL1 1 C14 CONECT CL2 1 C15 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN25 1 N25 CONECT HN2A 1 N25 END HET KXA 48 HETNAM KXA 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphen HETNAM 2 KXA yl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one FORMUL KXA C22 H19 Cl2 N3 O2 RESIDUE KXB 44 CONECT C01 3 C02 C04 H01 CONECT C02 3 C01 C08 H02 CONECT C03 3 C08 C09 H03 CONECT C04 3 C01 C05 C09 CONECT C05 3 C04 C06 C07 CONECT C06 3 C05 C10 C13 CONECT C07 3 C05 C11 C16 CONECT C08 3 C02 C03 CL1 CONECT C09 3 C03 C04 CL2 CONECT C10 3 C06 C12 N19 CONECT C11 3 C07 C14 N19 CONECT C12 3 C10 N20 O22 CONECT C13 4 C06 N20 H13 H13A CONECT C14 4 C11 H14 H14A H14B CONECT C15 4 O23 H15 H15A H15B CONECT C16 4 C07 N21 H16 H16A CONECT C17 4 C18 N20 H17 H17A CONECT C18 4 C17 O23 H18 H18A CONECT N19 2 C10 C11 CONECT N20 3 C12 C13 C17 CONECT N21 3 C16 HN21 HN2A CONECT O22 1 C12 CONECT O23 2 C15 C18 CONECT CL1 1 C08 CONECT CL2 1 C09 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN21 1 N21 CONECT HN2A 1 N21 END HET KXB 44 HETNAM KXB 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethy HETNAM 2 KXB l)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one FORMUL KXB C18 H19 Cl2 N3 O2 RESIDUE KXN 35 CONECT O94 2 C94 HO94 CONECT C94 3 O94 C93 C95 CONECT C93 3 C94 O93 C92 CONECT O93 2 C93 HO93 CONECT C92 3 C93 C91 H92 CONECT C95 3 C94 C96 H95 CONECT C96 3 C95 C91 H96 CONECT C91 3 C92 C96 C2 CONECT C2 4 C91 O1 C3 H2 CONECT O1 2 C2 C9 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C10 H4 H4A CONECT C10 3 C4 C9 C5 CONECT C9 3 O1 C10 C8 CONECT C8 3 C9 C7 H8 CONECT C5 3 C10 O51 C6 CONECT O51 2 C5 HO51 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 O71 CONECT O71 2 C7 HO71 CONECT HO94 1 O94 CONECT HO93 1 O93 CONECT H92 1 C92 CONECT H95 1 C95 CONECT H96 1 C96 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H8 1 C8 CONECT HO51 1 O51 CONECT H6 1 C6 CONECT HO71 1 O71 END HET KXN 35 HETNAM KXN (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene HETNAM 2 KXN -3,5,7-triol FORMUL KXN C15 H14 O6 RESIDUE KXO 46 CONECT C4 3 C5 C15 H4 CONECT C5 3 C4 C16 H5 CONECT C6 3 C13 C14 H6 CONECT C7 3 C15 N20 H7 CONECT C8 4 C10 C17 H8 H8A CONECT C10 4 C8 N22 H10 H10A CONECT C13 3 C6 C2 C16 CONECT C15 3 C4 C7 C18 CONECT C17 4 C8 C9 N21 H17 CONECT C1 3 C2 C3 H1 CONECT C2 3 C13 C1 H2 CONECT C3 3 C1 C14 H3 CONECT C9 4 C17 C11 H9 H9A CONECT C11 4 C9 N22 H11 H11A CONECT C12 4 C19 N22 H12 H12A CONECT C14 3 C6 C3 F24 CONECT C16 3 C5 C13 N20 CONECT C18 3 C15 N21 O23 CONECT C19 4 C12 F25 F26 F27 CONECT N20 2 C7 C16 CONECT N21 3 C17 C18 HN21 CONECT N22 3 C10 C11 C12 CONECT O23 1 C18 CONECT F24 1 C14 CONECT F25 1 C19 CONECT F26 1 C19 CONECT F27 1 C19 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H17 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN21 1 N21 END HET KXO 46 HETNAM KXO 6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin HETNAM 2 KXO -4-yl]pyridine-3-carboxamide FORMUL KXO C19 H19 F4 N3 O1 RESIDUE KY1 25 CONECT CA 4 CB C HAC1 HAC2 CONECT CB 4 CA C1 HBC1 HBC2 CONECT CG 3 CD1 CD2 N1 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 C1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 CB CD2 O2 CONECT O2 1 C1 CONECT N1 3 CG H1N1 H1N2 CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT H1N1 1 N1 CONECT H1N2 1 N1 END HET KY1 25 HETNAM KY1 4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID FORMUL KY1 C10 H11 N1 O3 RESIDUE KYA 21 CONECT N 2 C2 C7 CONECT C1 3 C2 C3 C4 CONECT O1 2 C3 HO1 CONECT C2 3 N C1 C5 CONECT O2 1 C10 CONECT C3 3 C1 O1 C6 CONECT O3 2 C10 HO3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C2 C9 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 N C6 C10 CONECT C8 3 C4 C9 H8 CONECT C9 3 C5 C8 H9 CONECT C10 3 O2 O3 C7 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO3 1 O3 END HET KYA 21 HETSYN KYA Kynurenic acid HETNAM KYA 4-hydroxyquinoline-2-carboxylic acid FORMUL KYA C10 H7 N1 O3 RESIDUE KYN 27 CONECT C 3 OXT CA O CONECT N 3 CA H H2 CONECT OXT 2 C HXT CONECT C1 3 O2 CB CD2 CONECT N1 3 CG HN1 HN1A CONECT O2 1 C1 CONECT CA 4 C N CB HA CONECT CB 4 C1 CA HB HBA CONECT CG 3 N1 CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 C1 CG CE2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET KYN 27 HETSYN KYN L-KYNURENINE HETNAM KYN (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid FORMUL KYN C10 H12 N2 O3 RESIDUE KYQ 32 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 2 CE C11 CONECT C11 3 NZ C12 C13 CONECT C12 3 C11 O16 O15 CONECT O16 2 C12 HO16 CONECT O15 1 C12 CONECT C13 4 C11 O14 H13 H13A CONECT O14 2 C13 HO14 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HO16 1 O16 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO14 1 O14 CONECT HOXT 1 OXT END HET KYQ 32 HETNAM KYQ (E)-N~6~-(1-carboxy-2-hydroxyethylidene)-L-lysine FORMUL KYQ C9 H16 N2 O5 RESIDUE KYS 68 CONECT O56 1 C54 CONECT C54 3 O56 N55 N53 CONECT N55 3 C54 C50 HN55 CONECT C50 4 N55 C51 C49 H50 CONECT C51 4 C50 S52 H511 H512 CONECT S52 2 C51 C48 CONECT N53 3 C54 C49 HN53 CONECT C49 4 C50 N53 C48 H49 CONECT C48 4 S52 C49 C47 H48 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C40 H451 H452 CONECT C40 4 C45 C39 H401 H402 CONECT C39 3 C40 O41 N19 CONECT O41 1 C39 CONECT N19 3 C39 C21 HN19 CONECT C21 3 N19 C22 C20 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C33 H23 CONECT C20 3 C21 C24 H20 CONECT C24 3 C20 C33 H24 CONECT C33 3 C23 C24 S30 CONECT S30 4 C33 O31 O32 N26 CONECT O31 1 S30 CONECT O32 1 S30 CONECT N26 3 S30 RU1 C28 CONECT CL2 1 RU1 CONECT C6 4 RU1 C7 C5 H6 CONECT C7 4 RU1 C6 C8 H7 CONECT C8 4 RU1 C7 C9 H8 CONECT C9 4 RU1 C8 C10 H9 CONECT C10 4 RU1 C9 C5 H10 CONECT C5 4 RU1 C6 C10 H5 CONECT C28 4 N26 C29 H281 H282 CONECT C29 4 C28 N27 H291 H292 CONECT N27 3 RU1 C29 HN27 CONECT HN55 1 N55 CONECT H50 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN53 1 N53 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H401 1 C40 CONECT H402 1 C40 CONECT HN19 1 N19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN27 1 N27 END HET KYS 68 HETNAM KYS N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S, HETNAM 2 KYS 6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTA HETNAM 3 KYS NAMIDE-(1,2,3,4,5,6-ETA)-BENZENE-CHLORO-RUTHENIUM(III) FORMUL KYS C24 H31 Cl1 N5 O4 Ru1 S2 RESIDUE KYT 73 CONECT CL1 1 RU1 CONECT N1 4 RU1 C1 HAF1 HAF2 CONECT C1 4 N1 C2 C13 HAE CONECT C2 4 C1 N3 HAD1 HAD2 CONECT C3 4 RU1 C4 C7 C11 CONECT C4 4 C3 C5 C6 H10 CONECT C5 4 C4 H81C H82C H83C CONECT C6 4 C4 H71C H72C H73C CONECT C7 3 C3 C8 H1 CONECT C8 4 RU1 C7 C9 H2 CONECT C9 3 C8 C10 C12 CONECT C10 4 C9 H91C H92C H93C CONECT C11 3 C3 C12 H5 CONECT C12 4 RU1 C9 C11 H4 CONECT N2 4 RU1 C13 HAI1 HAI2 CONECT C13 4 C1 N2 C14 HAH CONECT C14 4 C13 N3 HAG1 HAG2 CONECT N3 3 C2 C14 C15 CONECT C15 3 N3 O1 C16 CONECT O1 1 C15 CONECT C16 4 C15 C17 H401 H402 CONECT C17 4 C16 C18 H451 H452 CONECT C18 4 C17 C19 H461 H462 CONECT C19 4 C18 C20 H471 H472 CONECT C20 4 C19 C21 S1 H48 CONECT C21 4 C20 N4 C23 H49 CONECT N4 3 C21 C24 H53 CONECT S1 2 C20 C22 CONECT C22 4 S1 C23 H511 H512 CONECT C23 4 C21 C22 N5 H50 CONECT N5 3 C23 C24 H55 CONECT C24 3 N4 N5 O2 CONECT O2 1 C24 CONECT HAF1 1 N1 CONECT HAF2 1 N1 CONECT H1 1 C7 CONECT H2 1 C8 CONECT H5 1 C11 CONECT H4 1 C12 CONECT HAI1 1 N2 CONECT HAI2 1 N2 CONECT HAE 1 C1 CONECT HAD1 1 C2 CONECT HAD2 1 C2 CONECT HAH 1 C13 CONECT H10 1 C4 CONECT H81C 1 C5 CONECT H82C 1 C5 CONECT H83C 1 C5 CONECT H71C 1 C6 CONECT H72C 1 C6 CONECT H73C 1 C6 CONECT H91C 1 C10 CONECT H92C 1 C10 CONECT H93C 1 C10 CONECT HAG1 1 C14 CONECT HAG2 1 C14 CONECT H401 1 C16 CONECT H402 1 C16 CONECT H451 1 C17 CONECT H452 1 C17 CONECT H461 1 C18 CONECT H462 1 C18 CONECT H471 1 C19 CONECT H472 1 C19 CONECT H48 1 C20 CONECT H49 1 C21 CONECT H53 1 N4 CONECT H50 1 C23 CONECT H55 1 N5 CONECT H511 1 C22 CONECT H512 1 C22 END HET KYT 73 HETNAM KYT (3AS,4S,6AR)-4-(5-((3R,4R)-3,4-DIAMINOPYRROLIDIN-1-YL)- HETNAM 2 KYT 5-OXOPENTYL)TETRAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-2(3H)-O HETNAM 3 KYT NE-P-CYMENE-CHLORO-RUTHENIUM(III) FORMUL KYT C24 H39 Cl1 N5 O2 Ru1 S1 1+ RESIDUE KZ9 33 CONECT OAB 2 CAQ HAB CONECT CAQ 3 OAB CAG CAE CONECT CAG 3 CAQ CAR HAG CONECT CAE 3 CAQ CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAR HAF CONECT CAR 3 CAG CAF CAS CONECT CAS 4 CAR CAP NAL HAS CONECT CAP 3 CAS CAM CAO CONECT CAM 3 CAP OAA CAI CONECT OAA 1 CAM CONECT CAI 4 CAM CAH HAI1 HAI2 CONECT CAH 4 CAI CAJ HAH1 HAH2 CONECT CAJ 4 CAH CAO HAJ1 HAJ2 CONECT CAO 3 CAP CAJ NAK CONECT NAK 3 CAO CAN HAK CONECT CAN 3 NAK SAC NAL CONECT SAC 1 CAN CONECT NAL 3 CAS CAN HAL CONECT HAB 1 OAB CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAS 1 CAS CONECT HAL 1 NAL CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK 1 NAK END HET KZ9 33 HETSYN KZ9 (4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydro HETSYN 2 KZ9 quinazolin-5(1H)-one HETNAM KZ9 (S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQ HETNAM 2 KZ9 UINAZOLIN-5(6H)-ONE FORMUL KZ9 C14 H14 N2 O2 S1 RESIDUE KZI 54 CONECT O1 1 C14 CONECT O2 2 C19 C21 CONECT O3 2 C23 C27 CONECT N4 2 C13 C22 CONECT N5 3 C20 C22 HN5 CONECT N6 3 C14 HN6 HN6A CONECT N8 2 C15 C17 CONECT N9 3 C13 C18 HN9 CONECT C10 3 C19 C23 H10 CONECT C11 4 C20 C25 H11 H11A CONECT C12 3 C18 C23 H12 CONECT C13 3 N4 N9 C17 CONECT C14 3 O1 N6 C17 CONECT C15 3 N8 C22 H15 CONECT C16 3 C18 C19 H16 CONECT C17 3 N8 C13 C14 CONECT C18 3 N9 C12 C16 CONECT C19 3 O2 C10 C16 CONECT C20 4 N5 C11 C24 H20 CONECT C21 4 O2 H21 H21A H21B CONECT C22 3 N4 N5 C15 CONECT C23 3 O3 C10 C12 CONECT C24 4 C20 C28 N42 H24 CONECT C25 4 C11 C26 H25 H25A CONECT C26 4 C25 C28 H26 H26A CONECT C27 4 O3 H27 H27A H27B CONECT C28 4 C24 C26 H28 H28A CONECT N42 3 C24 HN42 HN4A CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN42 1 N42 CONECT HN4A 1 N42 END HET KZI 54 HETNAM KZI 5-{[(1R,2S)-2-aminocyclohexyl]amino}-3-[(3,5-dimethoxyp HETNAM 2 KZI henyl)amino]pyrazine-2-carboxamide FORMUL KZI C19 H26 N6 O3 RESIDUE KZL 53 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N11 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 4 O7 H8 H8A H8B CONECT O9 2 C3 C10 CONECT C10 4 O9 H10 H10A H10B CONECT N11 3 C5 C12 HN11 CONECT C12 3 N11 N13 C17 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 N24 CONECT N15 3 C14 C16 C23 CONECT C16 3 N15 C17 N21 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 HN20 HN2A CONECT N21 2 C16 N22 CONECT N22 2 N21 C23 CONECT C23 3 N15 N22 H23 CONECT N24 3 C14 C25 HN24 CONECT C25 4 N24 C26 C27 C28 CONECT C26 4 C25 N29 H26 H26A CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 C25 H28 H28A H28B CONECT N29 3 C26 HN29 HN2B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN11 1 N11 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H23 1 C23 CONECT HN24 1 N24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN29 1 N29 CONECT HN2B 1 N29 END HET KZL 53 HETNAM KZL 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyp HETNAM 2 KZL henyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxam HETNAM 3 KZL ide FORMUL KZL C18 H24 N8 O3 RESIDUE KZM 68 CONECT O1 1 C13 CONECT O2 2 C18 C20 CONECT O3 2 C22 C26 CONECT N4 2 C12 C21 CONECT N5 3 C19 C21 HN5 CONECT N6 3 C13 HN6 HN6A CONECT C7 3 N14 C16 N29 CONECT N8 3 C12 C17 HN8 CONECT C9 3 C18 C22 H9 CONECT C10 4 C19 C24 H10 H10A CONECT C11 3 C17 C22 H11 CONECT C12 3 N4 N8 C16 CONECT C13 3 O1 N6 C16 CONECT N14 3 C7 C21 N30 CONECT C15 3 C17 C18 H15 CONECT C16 3 C7 C12 C13 CONECT C17 3 N8 C11 C15 CONECT C18 3 O2 C9 C15 CONECT C19 4 N5 C10 C23 H19 CONECT C20 4 O2 H20 H20A H20B CONECT C21 3 N4 N5 N14 CONECT C22 3 O3 C9 C11 CONECT C23 4 C19 C27 N28 H23 CONECT C24 4 C10 C25 H24 H24A CONECT C25 4 C24 C27 H25 H25A CONECT C26 4 O3 H26 H26A H26B CONECT C27 4 C23 C25 H27 H27A CONECT N28 3 C23 HN28 HN2A CONECT N29 2 C7 C31 CONECT N30 2 N14 C31 CONECT C31 3 N29 N30 C32 CONECT C32 3 C31 C33 C34 CONECT C33 3 C32 C35 H33 CONECT C34 3 C32 C36 H34 CONECT C35 3 C33 C37 H35 CONECT C36 3 C34 C37 O66 CONECT C37 3 C35 C36 H37 CONECT O66 2 C36 HO66 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT HO66 1 O66 CONECT HN5 1 N5 END HET KZM 68 HETNAM KZM 5-{[(1R,2S)-2-aminocyclohexyl]amino}-7-[(3,5-dimethoxyp HETNAM 2 KZM henyl)amino]-2-(3-hydroxyphenyl)[1,2,4]triazolo[1,5-c]p HETNAM 3 KZM yrimidine-8-carboxamide FORMUL KZM C26 H30 N8 O4 RESIDUE KZQ 43 CONECT CAA 3 NAB CAE HAA CONECT NAB 3 CAA NAC HNAB CONECT NAC 2 NAB CAD CONECT CAD 3 NAC CAE CAF CONECT CAE 3 CAA CAD CAI CONECT CAF 3 CAD CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI NAJ CONECT CAI 3 CAE CAH HAI CONECT NAJ 3 CAH CAK HNAJ CONECT CAK 3 NAJ OAL CAM CONECT OAL 1 CAK CONECT CAM 3 CAK CAN CAR CONECT CAN 3 CAM NAO CAS CONECT NAO 3 CAN CAP HNAO CONECT CAP 3 NAO NAQ OAT CONECT NAQ 3 CAP CAR HNAQ CONECT CAR 4 CAM NAQ CAU HAR CONECT CAS 4 CAN HAS HASA HASB CONECT OAT 1 CAP CONECT CAU 3 CAR CAV CAZ CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CAY FBA CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAU CAY HAZ CONECT FBA 1 CAX CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HNAJ 1 NAJ CONECT HNAO 1 NAO CONECT HNAQ 1 NAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HNAB 1 NAB END HET KZQ 43 HETNAM KZQ (4S)-4-(4-fluorophenyl)-N-(2H-indazol-5-yl)-6-methyl-2- HETNAM 2 KZQ oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide FORMUL KZQ C19 H16 F1 N5 O2 RESIDUE L00 73 CONECT N5 3 C9 C1 C2 CONECT C9 3 N5 C10 N1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C29 CONECT C12 3 C11 C13 CL CONECT C13 3 C12 N1 N2 CONECT N1 2 C9 C13 CONECT N2 3 C13 S1 C16 CONECT S1 4 N2 C15 O2 O3 CONECT C15 4 S1 H151 H152 H153 CONECT C16 4 N2 H161 H162 H163 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C20 4 N6 C21 C22 C30 CONECT N6 3 C20 HN61 HN62 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C26 H221 H222 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C22 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT N3 2 N4 C30 CONECT N4 2 N3 C29 CONECT C29 3 C11 N4 O4 CONECT O4 2 C29 C30 CONECT C30 3 C20 N3 O4 CONECT C1 4 N5 C6 H11 H12 CONECT C2 4 N5 C3 H21 H22 CONECT CL 1 C12 CONECT C3 4 C2 O1 H31 H32 CONECT O1 2 C3 C4 CONECT C4 4 O1 H41 H42 H43 CONECT C5 4 C6 C7 C8 H5 CONECT C6 4 C1 C5 C7 H6 CONECT C7 4 C5 C6 H71 H72 CONECT C8 4 C5 H81 H82 H83 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET L00 73 HETSYN L00 N-(4-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXA HETSYN 2 L00 DIAZOL-2-YL}-3-CHLORO-6-[(2-METHOXYETHYL){[(1S,2S)-2-ME HETSYN 3 L00 THYLCYCLOPROPYL]METHYL}AMINO]PYRIDIN-2-YL)-N-METHYLMETH HETSYN 4 L00 ANESULFONAMIDE HETNAM L00 (2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-meth HETNAM 2 L00 ylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)am HETNAM 3 L00 ino]pyridin-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan- HETNAM 4 L00 2-amine FORMUL L00 C26 H35 Cl1 N6 O4 S1 RESIDUE L01 80 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 N4 H3C1 H3C2 CONECT N4 3 C3 C5 C8 CONECT C5 4 N4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 H7C1 H7C2 H7C3 CONECT C8 3 N4 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C21 C28 H19 CONECT C21 4 C19 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 4 C19 O30 C31 H28 CONECT O30 2 C28 H30 CONECT C31 4 C28 N32 H311 H312 CONECT N32 3 C31 C35 H32 CONECT C35 4 N32 C36 H351 H352 CONECT C36 3 C35 C37 C43 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 O41 C43 CONECT O41 2 C40 C42 CONECT C42 4 O41 H421 H422 H423 CONECT C43 3 C36 C40 H43 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 O30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 N32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H43 1 C43 END HET L01 80 HETSYN L01 HYDROXYETHYLAMINE BACE INHIBITOR HETNAM L01 3-[({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMI HETNAM 2 L01 NO]PROPYL}AMINO)(HYDROXY)METHYL]-N,N-DIPROPYLBENZAMIDE FORMUL L01 C32 H41 N3 O4 RESIDUE L02 34 CONECT N1 3 N3 C6 H1 CONECT N3 2 N1 C4 CONECT C4 3 N3 C5 C21 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 4 C6 C8 C15 H7 CONECT C8 4 C7 C10 H8C1 H8C2 CONECT C10 4 C8 N12 H101 H102 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C15 H131 H132 CONECT C15 4 C7 C13 H151 H152 CONECT C20 3 C21 C28 H20 CONECT C21 3 C4 C20 C22 CONECT C22 3 C21 C24 H22 CONECT C24 3 C22 C26 H24 CONECT C26 3 C24 C28 CL1 CONECT C28 3 C20 C26 H28 CONECT CL1 1 C26 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 END HET L02 34 HETNAM L02 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE FORMUL L02 C14 H16 Cl1 N3 RESIDUE L03 22 CONECT C1 4 S2 H1C1 H1C2 H1C3 CONECT S2 2 C1 C3 CONECT C3 3 S2 N4 N7 CONECT N4 2 C3 N5 CONECT N5 2 N4 C6 CONECT C6 3 N5 N7 C8 CONECT N7 3 C3 C6 H7 CONECT C8 3 C6 C9 C14 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 CL12 C13 CONECT CL12 1 C11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C8 C13 H14 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 END HET L03 22 HETNAM L03 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE FORMUL L03 C9 H8 Cl1 N3 S1 RESIDUE L04 100 CONECT C1 4 C2 C23 H11A H12A CONECT C2 4 C1 C3 C18 H2 CONECT C3 3 C2 O4 O5 CONECT C4 4 C21 H41 H42A H43A CONECT C5 3 C6 C13 C43 CONECT C6 3 C5 C17 H6 CONECT C7 4 C8 C16 C18 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C5 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C7 N18 O17 CONECT C17 3 C6 C41 H17 CONECT C18 4 C2 C7 H181 H182 CONECT C19 4 C20 C27 N18 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C4 C20 C22 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C1 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 N1 H251 H252 CONECT C26 3 C29 N1 O1 CONECT C27 3 C19 N29 O28 CONECT C28 4 C36 N1 H281 H282 CONECT C29 3 C26 C36 C37 CONECT C30 3 C31 C35 N29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT C36 3 C28 C29 C38 CONECT C37 3 C29 C40 H37 CONECT C38 3 C36 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C37 C39 H40 CONECT C41 3 C17 C42 F1 CONECT C42 3 C41 C43 H42 CONECT C43 3 C5 C42 H43 CONECT N1 3 C25 C26 C28 CONECT N18 3 C16 C19 HN8 CONECT N29 3 C27 C30 HN9 CONECT O1 1 C26 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT O17 1 C16 CONECT O28 1 C27 CONECT F1 1 C41 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT H43A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT HN8 1 N18 CONECT HN9 1 N29 CONECT HO5 1 O5 END HET L04 100 HETSYN L04 L004 HETNAM L04 6-(4'-FLUORO-BIPHENYL-4-YL)-4-(3-METHYL-1-PHENYLCARBAMO HETNAM 2 L04 YL-BUTYLCARBAMOYL)-2-[4-(1-OXO-1,3-DIHYDRO-ISOINDOL-2-Y HETNAM 3 L04 L)-BUTYL]-HEXANOIC ACID FORMUL L04 C43 H48 F1 N3 O5 RESIDUE L05 49 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C29 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C28 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 C9 C20 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 C20 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C8 N12 O21 CONECT O21 1 C20 CONECT C22 3 C9 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C6 C29 H28 CONECT C29 3 C3 C28 H29 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET L05 49 HETNAM L05 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-D HETNAM 2 L05 IONE FORMUL L05 C24 H20 N2 O3 RESIDUE L06 28 CONECT S 2 C1 HS CONECT C1 4 S C2 H11 H12A CONECT C2 4 C1 C3 C10 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 N8 N9 CONECT N8 2 C7 HN8 CONECT N9 3 C7 HN91 HN92 CONECT C10 3 C2 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT HS 1 S CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN8 1 N8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H12 1 O12 END HET L06 28 HETNAM L06 5-{[AMINO(IMINO)METHYL]AMINO}-2-(SULFANYLMETHYL)PENTANO HETNAM 2 L06 IC ACID FORMUL L06 C7 H15 N3 O2 S1 RESIDUE L07 30 CONECT C7 4 C8 C6 H1 H2 CONECT C8 4 C7 H3 H4 H5 CONECT C12 3 C11 C1 H6 CONECT C11 3 C12 C10 H7 CONECT C10 3 C11 C9 H8 CONECT C9 3 C10 C2 H9 CONECT N2 2 C4 C5 CONECT N1 2 C1 C CONECT N 3 C H10 H11 CONECT C2 3 C9 C3 C1 CONECT C3 3 C2 C4 S CONECT C4 3 N2 C3 C CONECT C5 3 N2 C6 S CONECT C6 4 C7 C5 H12 H13 CONECT C1 3 C12 N1 C2 CONECT C 3 N1 N C4 CONECT S 2 C3 C5 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C12 CONECT H7 1 C11 CONECT H8 1 C10 CONECT H9 1 C9 CONECT H10 1 N CONECT H11 1 N CONECT H12 1 C6 CONECT H13 1 C6 END HET L07 30 HETSYN L07 CL075, 3M-002 HETNAM L07 2-propyl[1,3]thiazolo[4,5-c]quinolin-4-amine FORMUL L07 C13 H13 N3 S1 RESIDUE L08 60 CONECT O4 1 N3 CONECT N3 3 O4 C11 O3 CONECT C11 3 N3 C10 C12 CONECT C10 3 C11 C15 S1 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C16 3 C13 C8 C17 CONECT C8 3 C16 C35 H8 CONECT C35 3 C8 N20 H35 CONECT N20 2 C35 C18 CONECT C18 3 N20 N1 C17 CONECT N1 3 C18 C19 C22 CONECT C19 4 N1 C20 H191 H192 CONECT C20 4 C19 N2 H201 H202 CONECT N2 3 C20 C21 C23 CONECT C21 4 N2 C22 H211 H212 CONECT C22 4 N1 C21 H221 H222 CONECT C23 3 N2 O2 C24 CONECT O2 1 C23 CONECT C24 4 C23 H241 H242 H243 CONECT C17 3 C16 C18 H17 CONECT S1 2 C10 C1 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 O7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C2 C9 CONECT C9 4 O7 C33 H91 H92 CONECT C33 4 C9 H331 H332 H333 CONECT O3 1 N3 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H35 1 C35 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H17 1 C17 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET L08 60 HETNAM L08 1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}P HETNAM 2 L08 YRIDIN-2-YL)PIPERAZINE FORMUL L08 C25 H26 N4 O4 S1 RESIDUE L09 50 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT C4 4 C2 H4C1 H4C2 H4C3 CONECT C5 3 C2 C6 N28 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 N27 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 3 N11 C13 C26 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL16 C17 CONECT CL16 1 C15 CONECT C17 3 C15 C18 C26 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 3 O19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 H25 CONECT C26 3 C12 C17 H26 CONECT N27 3 C7 N28 H27 CONECT N28 2 C5 N27 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H6 1 C6 CONECT H8 1 N8 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 N27 END HET L09 50 HETNAM L09 N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRID HETNAM 2 L09 IN-3-YLOXY)METHYL]PHENYL}UREA FORMUL L09 C20 H22 Cl1 N5 O2 RESIDUE L0B 52 CONECT O1 1 C3 CONECT C3 3 O1 C8 C1 CONECT C21 3 C10 C20 H21 CONECT C10 3 C21 C19 H10 CONECT C19 3 C10 C17 H19 CONECT C17 3 C19 C18 C16 CONECT C18 3 C17 C20 H18 CONECT C20 3 C21 C18 H20 CONECT C14 4 C11 C16 H141 H142 CONECT C11 4 C14 C13 N1 H11 CONECT C13 4 C11 C15 H131 H132 CONECT C15 4 C13 C12 H151 H152 CONECT C12 4 C15 C9 H121 H122 CONECT C9 4 C12 N1 C8 H9 CONECT N1 3 C11 C9 C22 CONECT C22 4 N1 H221 H222 H223 CONECT C8 4 C3 C9 H81C H82C CONECT C16 4 C17 C14 O2 H16 CONECT O2 2 C16 HA CONECT C4 3 C1 C7 H4 CONECT C1 3 C3 C4 C2 CONECT C2 3 C1 C5 H2 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C4 C6 H7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H16 1 C16 CONECT HA 1 O2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H10 1 C10 END HET L0B 52 HETNAM L0B Alpha-Lobeline FORMUL L0B C22 H27 N1 O2 RESIDUE L0C 53 CONECT F1 1 C2 CONECT C2 3 F1 C3 C7 CONECT C3 3 C2 C4 H35 CONECT C4 3 C3 C5 H36 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H37 CONECT C7 3 C2 C6 H38 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H39 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 N13 H40 CONECT N13 3 C12 N15 H14 CONECT N15 2 N13 C16 CONECT C16 3 C11 N15 C17 CONECT C17 3 C16 N18 N33 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C32 CONECT C20 3 C19 C21 H41 CONECT C21 3 C20 C22 H42 CONECT C22 3 C21 C23 C31 CONECT C23 4 C22 N24 H43 H44 CONECT N24 4 C23 C26 C30 H25 CONECT C26 4 N24 C27 H45 H46 CONECT C27 4 C26 O28 H47 H48 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H49 H50 CONECT C30 4 N24 C29 H51 H52 CONECT C31 3 C22 C32 H53 CONECT C32 3 C19 C31 N33 CONECT N33 3 C17 C32 H34 CONECT H14 1 N13 CONECT H25 1 N24 CONECT H34 1 N33 CONECT H35 1 C3 CONECT H36 1 C4 CONECT H37 1 C6 CONECT H38 1 C7 CONECT H39 1 N10 CONECT H40 1 C12 CONECT H41 1 C20 CONECT H42 1 C21 CONECT H43 1 C23 CONECT H44 1 C23 CONECT H45 1 C26 CONECT H46 1 C26 CONECT H47 1 C27 CONECT H48 1 C27 CONECT H49 1 C29 CONECT H50 1 C29 CONECT H51 1 C30 CONECT H52 1 C30 CONECT H53 1 C31 END HET L0C 53 HETNAM L0C 4-{[2-(4-{[(4-FLUOROPHENYL)CARBONYL]AMINO}-1H-PYRAZOL-3 HETNAM 2 L0C -YL)-1H-BENZIMIDAZOL-6-YL]METHYL}MORPHOLIN-4-IUM FORMUL L0C C22 H22 F1 N6 O2 1+ RESIDUE L0D 22 CONECT C1 3 C2 N5 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 C7 CONECT N4 2 C3 N5 CONECT N5 3 C1 N4 HN5 CONECT C7 3 C3 N8 N15 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 N15 CONECT N15 3 C7 C14 HN15 CONECT HN5 1 N5 CONECT HN15 1 N15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET L0D 22 HETNAM L0D 2-(1H-pyrazol-3-yl)-1H-benzimidazole FORMUL L0D C10 H8 N4 RESIDUE L0E 55 CONECT O1 1 C2 CONECT C2 3 O1 N3 N28 CONECT N3 3 C2 C4 H35 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 N6 H36 CONECT N6 3 C5 N8 H7 CONECT N8 2 N6 C9 CONECT C9 3 C4 N8 C10 CONECT C10 3 C9 N11 N26 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 C25 CONECT C13 3 C12 C14 H37 CONECT C14 3 C13 C15 C23 CONECT C15 4 C14 N16 H38 H39 CONECT N16 4 C15 C18 C22 H17 CONECT C18 4 N16 C19 H40 H41 CONECT C19 4 C18 O20 H42 H43 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H44 H45 CONECT C22 4 N16 C21 H46 H47 CONECT C23 3 C14 C24 H48 CONECT C24 3 C23 C25 H49 CONECT C25 3 C12 C24 N26 CONECT N26 3 C10 C25 H27 CONECT N28 3 C2 C29 H50 CONECT C29 3 N28 C30 C34 CONECT C30 3 C29 C31 H51 CONECT C31 3 C30 C32 H52 CONECT C32 3 C31 C33 H53 CONECT C33 3 C32 C34 H54 CONECT C34 3 C29 C33 H55 CONECT H7 1 N6 CONECT H17 1 N16 CONECT H27 1 N26 CONECT H35 1 N3 CONECT H36 1 C5 CONECT H37 1 C13 CONECT H38 1 C15 CONECT H39 1 C15 CONECT H40 1 C18 CONECT H41 1 C18 CONECT H42 1 C19 CONECT H43 1 C19 CONECT H44 1 C21 CONECT H45 1 C21 CONECT H46 1 C22 CONECT H47 1 C22 CONECT H48 1 C23 CONECT H49 1 C24 CONECT H50 1 N28 CONECT H51 1 C30 CONECT H52 1 C31 CONECT H53 1 C32 CONECT H54 1 C33 CONECT H55 1 C34 END HET L0E 55 HETNAM L0E 4-[(2-{4-[(PHENYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-B HETNAM 2 L0E ENZIMIDAZOL-5-YL)METHYL]MORPHOLIN-4-IUM FORMUL L0E C22 H24 N7 O2 1+ RESIDUE L0F 36 CONECT O1 1 C2 CONECT C2 3 O1 N3 C20 CONECT N3 3 C2 C4 H26 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 N6 H27 CONECT N6 3 C5 N8 H7 CONECT N8 2 N6 C9 CONECT C9 3 C4 N8 C10 CONECT C10 3 C9 N11 N18 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H28 CONECT C14 3 C13 C15 H29 CONECT C15 3 C14 C16 H30 CONECT C16 3 C15 C17 H31 CONECT C17 3 C12 C16 N18 CONECT N18 3 C10 C17 H19 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H32 CONECT C22 3 C21 C23 H33 CONECT C23 3 C22 C24 H34 CONECT C24 3 C23 C25 H35 CONECT C25 3 C20 C24 H36 CONECT H7 1 N6 CONECT H19 1 N18 CONECT H26 1 N3 CONECT H27 1 C5 CONECT H28 1 C13 CONECT H29 1 C14 CONECT H30 1 C15 CONECT H31 1 C16 CONECT H32 1 C21 CONECT H33 1 C22 CONECT H34 1 C23 CONECT H35 1 C24 CONECT H36 1 C25 END HET L0F 36 HETNAM L0F N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE FORMUL L0F C17 H13 N5 O1 RESIDUE L0G 53 CONECT O1 1 C2 CONECT C2 3 O1 N3 N7 CONECT N3 3 C2 C4 H33 CONECT C4 4 N3 C5 C6 H34 CONECT C5 4 C4 C6 H35 H36 CONECT C6 4 C4 C5 H37 H38 CONECT N7 3 C2 C8 H39 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 N10 H40 CONECT N10 3 C9 N12 H11 CONECT N12 2 N10 C13 CONECT C13 3 C8 N12 C14 CONECT C14 3 C13 N15 N31 CONECT N15 3 C14 C17 H16 CONECT C17 3 N15 C18 C30 CONECT C18 3 C17 C19 H41 CONECT C19 3 C18 C20 C28 CONECT C20 4 C19 N21 H42 H43 CONECT N21 4 C20 C23 C27 H22 CONECT C23 4 N21 C24 H44 H45 CONECT C24 4 C23 O25 H46 H47 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H48 H49 CONECT C27 4 N21 C26 H50 H51 CONECT C28 3 C19 C29 H52 CONECT C29 3 C28 C30 H53 CONECT C30 3 C17 C29 N31 CONECT N31 3 C14 C30 H32 CONECT H11 1 N10 CONECT H16 1 N15 CONECT H22 1 N21 CONECT H32 1 N31 CONECT H33 1 N3 CONECT H34 1 C4 CONECT H35 1 C5 CONECT H36 1 C5 CONECT H37 1 C6 CONECT H38 1 C6 CONECT H39 1 N7 CONECT H40 1 C9 CONECT H41 1 C18 CONECT H42 1 C20 CONECT H43 1 C20 CONECT H44 1 C23 CONECT H45 1 C23 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C28 CONECT H53 1 C29 END HET L0G 53 HETNAM L0G 2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-6-( HETNAM 2 L0G MORPHOLIN-4-IUM-4-YLMETHYL)-1H-3,1-BENZIMIDAZOL-3-IUM FORMUL L0G C19 H25 N7 O2 2+ RESIDUE L0H 36 CONECT O1 1 C2 CONECT C2 3 O1 N3 C20 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 N6 H5 CONECT N6 3 C5 N8 H6 CONECT N8 2 N6 C9 CONECT C9 3 C4 N8 C10 CONECT C10 3 C9 N11 N18 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 N18 CONECT N18 3 C10 C17 H18 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 N6 CONECT H18 1 N18 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET L0H 36 HETNAM L0H N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE FORMUL L0H C17 H13 N5 O1 RESIDUE L0I 52 CONECT O1 1 C2 CONECT C2 3 O1 N3 N7 CONECT N3 3 C2 C4 H32 CONECT C4 4 N3 C5 C6 H33 CONECT C5 4 C4 C6 H34 H35 CONECT C6 4 C4 C5 H36 H37 CONECT N7 3 C2 C8 H38 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 N10 H39 CONECT N10 3 C9 N12 H11 CONECT N12 2 N10 C13 CONECT C13 3 C8 N12 C14 CONECT C14 3 C13 N15 N30 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 C29 CONECT C17 3 C16 C18 H40 CONECT C18 3 C17 C19 H41 CONECT C19 3 C18 C20 C28 CONECT C20 4 C19 N21 H42 H43 CONECT N21 4 C20 C23 C27 H22 CONECT C23 4 N21 C24 H44 H45 CONECT C24 4 C23 O25 H46 H47 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H48 H49 CONECT C27 4 N21 C26 H50 H51 CONECT C28 3 C19 C29 H52 CONECT C29 3 C16 C28 N30 CONECT N30 3 C14 C29 H31 CONECT H11 1 N10 CONECT H22 1 N21 CONECT H31 1 N30 CONECT H32 1 N3 CONECT H33 1 C4 CONECT H34 1 C5 CONECT H35 1 C5 CONECT H36 1 C6 CONECT H37 1 C6 CONECT H38 1 N7 CONECT H39 1 C9 CONECT H40 1 C17 CONECT H41 1 C18 CONECT H42 1 C20 CONECT H43 1 C20 CONECT H44 1 C23 CONECT H45 1 C23 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C28 END HET L0I 52 HETNAM L0I 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL} HETNAM 2 L0I -1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM FORMUL L0I C19 H24 N7 O2 1+ RESIDUE L0R 54 CONECT C01 4 C02 C06 H1 H2 CONECT C02 4 C01 N03 H3 H4 CONECT N03 3 C02 C04 C11 CONECT C04 4 N03 C05 C07 H5 CONECT C05 4 C04 C06 H6 H7 CONECT C06 4 C01 C05 H8 H9 CONECT C07 3 C04 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C26 C27 CONECT C10 3 C21 C23 H10 CONECT C11 3 N03 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 O14 H11 H12 CONECT O14 2 C13 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C19 H13 CONECT C17 3 C18 C19 H14 CONECT C18 3 C17 C20 H15 CONECT C19 3 C16 C17 H16 CONECT C20 3 C15 C18 H17 CONECT C21 3 C10 C25 H18 CONECT C22 3 C23 C24 H19 CONECT C23 3 C10 C22 H20 CONECT C24 3 C22 C25 C28 CONECT C25 3 C21 C24 C26 CONECT C26 4 N09 C25 H21 H22 CONECT C27 4 N09 C28 H23 H24 CONECT C28 4 C24 C27 H25 H26 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C02 CONECT H5 1 C04 CONECT H6 1 C05 CONECT H7 1 C05 CONECT H8 1 C06 CONECT H9 1 C06 CONECT H10 1 C10 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C28 END HET L0R 54 HETNAM L0R 1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)pipe HETNAM 2 L0R ridin-1-yl]-2-phenoxyethanone FORMUL L0R C23 H26 N2 O3 RESIDUE L0Y 65 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C13 CONECT C8 3 C10 C12 C14 CONECT C9 3 C4 C7 C24 CONECT C10 3 C5 C8 C25 CONECT C11 3 C6 C12 O32 CONECT C12 3 C8 C11 O33 CONECT C13 3 C7 N27 O30 CONECT C14 3 C8 O29 O31 CONECT C15 4 C16 C17 H151 H152 CONECT C16 4 C15 C18 H161 H162 CONECT C17 4 C15 C19 H171 H172 CONECT C18 4 C16 C22 H181 H182 CONECT C19 4 C17 C22 H191 H192 CONECT C20 4 C21 O32 H201 H202 CONECT C21 4 C20 O33 H211 H212 CONECT C22 4 C18 C19 C26 H22 CONECT C23 4 N28 H231 H232 H233 CONECT C24 4 C9 N28 H241 H242 CONECT C25 4 C10 N28 H251 H252 CONECT C26 4 C22 N27 H261 H262 CONECT N27 3 C13 C26 H27 CONECT N28 3 C23 C24 C25 CONECT O29 2 C14 H29 CONECT O30 1 C13 CONECT O31 1 C14 CONECT O32 2 C11 C20 CONECT O33 2 C12 C21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 N27 CONECT H29 1 O29 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET L0Y 65 HETNAM L0Y 6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl- HETNAM 2 L0Y amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic HETNAM 3 L0Y acid FORMUL L0Y C26 H32 N2 O5 RESIDUE L10 47 CONECT CL16 1 C15 CONECT C15 3 CL16 C14 C17 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C12 H18 CONECT C12 3 C13 C18 N11 CONECT N11 3 C12 C9 H11 CONECT C9 3 N11 O10 N8 CONECT O10 1 C9 CONECT N8 2 C9 C7 CONECT C7 3 N8 C6 N19 CONECT C6 3 C7 C5 H6 CONECT N19 3 C7 N20 C21 CONECT N20 3 N19 C5 H20 CONECT C5 3 C6 N20 C2 CONECT C2 4 C5 C4 C3 C1 CONECT C4 4 C2 H4C1 H4C2 H4C3 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C21 3 N19 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H11 1 N11 CONECT H6 1 C6 CONECT H20 1 N20 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 END HET L10 47 HETNAM L10 N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3- HETNAM 2 L10 YLIDENE]-N'-(4-CHLOROPHENYL)UREA FORMUL L10 C20 H21 Cl1 N4 O1 RESIDUE L11 56 CONECT CL15 1 C14 CONECT C14 3 CL15 C13 C16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C16 3 C14 C17 C25 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 3 O18 C24 C20 CONECT C24 3 C19 N23 H24 CONECT N23 2 C24 C22 CONECT C22 3 N23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT C25 3 C16 C11 H25 CONECT C11 3 C12 C25 N10 CONECT N10 3 C11 C8 H10 CONECT C8 3 N10 O9 C6 CONECT O9 1 C8 CONECT C6 3 C8 C7 C5 CONECT C7 3 C6 C2 H7 CONECT C2 4 C7 F1 C3 H2 CONECT F1 1 C2 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 N26 H41 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT N26 3 C4 C31 C27 CONECT C31 4 N26 C30 H311 H312 CONECT C30 4 C31 O29 H301 H302 CONECT O29 2 C30 C28 CONECT C28 4 O29 C27 H281 H282 CONECT C27 4 N26 C28 H271 H272 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H10 1 N10 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 END HET L11 56 HETNAM L11 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO- FORMUL L11 C23 H25 Cl1 F1 N3 O3 RESIDUE L12 31 CONECT C4 3 C5 C11 C21 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C10 H8 CONECT C10 3 C8 N12 H10 CONECT N12 2 C10 C13 CONECT C13 3 N12 C15 H13 CONECT C15 3 C7 C13 H15 CONECT C11 3 C4 N11 H11 CONECT C20 3 C21 C28 H20 CONECT C21 3 C4 C20 C22 CONECT C22 3 C21 C24 N11 CONECT C24 3 C22 C26 H24 CONECT C26 3 C24 C28 H26 CONECT N11 3 C11 C22 HA CONECT C28 3 C20 C26 H28 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HA 1 N11 CONECT H28 1 C28 END HET L12 31 HETSYN L12 INHIBITOR OF P38 KINASE HETNAM L12 3-(2-PYRIDIN-4-YLETHYL)-1H-INDOLE FORMUL L12 C15 H14 N2 RESIDUE L13 24 CONECT N14 3 N5 H141 H142 CONECT N5 3 N14 C1 C4 CONECT C1 3 N5 S6 N2 CONECT S6 1 C1 CONECT N2 3 C1 N3 HN2 CONECT N3 2 N2 C4 CONECT C4 3 N5 N3 C7 CONECT C7 3 C4 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 C13 CONECT C13 4 C8 H131 H132 H133 CONECT H141 1 N14 CONECT H142 1 N14 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET L13 24 HETNAM L13 4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL HETNAM 2 L13 E-3-THIONE FORMUL L13 C9 H10 N4 S1 RESIDUE L14 24 CONECT OAA 2 CAI HOAA CONECT OAB 2 CAJ HOAB CONECT OAC 1 CAI CONECT OAD 1 CAJ CONECT CAE 4 CAF CAK HAE HAEA CONECT CAF 4 CAE CAL HAF HAFA CONECT CAG 4 CAH CAK HAG HAGA CONECT CAH 4 CAG CAL HAH HAHA CONECT CAI 3 OAA OAC CAK CONECT CAJ 3 OAB OAD CAL CONECT CAK 4 CAE CAG CAI HAK CONECT CAL 4 CAF CAH CAJ HAL CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAK 1 CAK CONECT HAL 1 CAL END HET L14 24 HETNAM L14 trans-cyclohexane-1,4-dicarboxylic acid FORMUL L14 C8 H12 O4 RESIDUE L15 30 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 3 C1 N3 C6 CONECT N3 2 C2 N4 CONECT N4 3 N3 C5 H4 CONECT C5 3 N4 C6 H5 CONECT C6 3 C2 C5 C7 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT C14 3 C10 C15 H14 CONECT C15 3 C7 C14 H15 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET L15 30 HETNAM L15 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE FORMUL L15 C12 H15 N3 RESIDUE L17 53 CONECT C8 3 C2 C6 H8 CONECT C2 3 C8 N1 C11 CONECT N1 3 C2 C4 O1 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C8 C5 H6 CONECT C11 4 C2 C1 F1 F2 CONECT C1 4 C11 N18 H11 H12 CONECT N18 3 C1 C21 H18 CONECT C21 3 N18 N2 C3 CONECT N2 3 C21 C10 O28 CONECT C10 3 N2 C24 C33 CONECT C24 3 C10 C25 CL2 CONECT C25 3 C24 C3 H25 CONECT C3 3 C21 C25 H3 CONECT O28 1 N2 CONECT CL2 1 C24 CONECT C33 4 C10 C34 H331 H332 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 C7 H39 CONECT C40 3 C39 C43 C50 CONECT C43 3 C40 C44 H43 CONECT C44 3 C43 C45 CL1 CONECT C45 3 C44 C9 H45 CONECT C50 3 C40 C9 H50 CONECT C9 3 C45 C50 H9 CONECT F1 1 C11 CONECT F2 1 C11 CONECT CL1 1 C44 CONECT O1 1 N1 CONECT C7 4 C39 H71 H72 H73 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H18 1 N18 CONECT H25 1 C25 CONECT H3 1 C3 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 N37 CONECT H39 1 C39 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H50 1 C50 CONECT H9 1 C9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET L17 53 HETSYN L17 2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETH HETSYN 2 L17 YL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETH HETSYN 3 L17 YL]ACETAMIDE HETNAM L17 L17 FORMUL L17 C22 H20 Cl2 F2 N4 O3 RESIDUE L18 48 CONECT C8 4 C9 C10 C7 H8 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C15 3 C16 C13 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C13 H19 CONECT C13 3 C11 C15 C19 CONECT C1 4 C2 N1 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C5 H3C1 H3C2 CONECT C5 4 C3 C6 H5C1 H5C2 CONECT C6 4 C5 C7 N1 H6 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C14 4 N1 H141 H142 H143 CONECT N1 3 C1 C6 C14 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET L18 48 HETNAM L18 (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperi HETNAM 2 L18 dine FORMUL L18 C18 H29 N1 RESIDUE L1A 98 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C7 C14 HN1 CONECT C7 3 N1 C8 O1 CONECT C8 4 C7 C9 N2 H8 CONECT C9 4 C4 C8 H91 H92 CONECT O1 1 C7 CONECT N2 3 C8 S2 HN2 CONECT C10 3 N3 C14 O2 CONECT N3 3 C10 C16 HN3 CONECT C11 3 C12 S1 H11 CONECT C12 3 C11 C13 N5 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N1 C10 C13 H14 CONECT S1 2 C11 C15 CONECT N4 3 C15 HN41 HN42 CONECT C15 3 S1 N4 N5 CONECT N5 2 C12 C15 CONECT O2 1 C10 CONECT C16 4 N3 C17 C18 H16 CONECT C17 4 C16 C29 H171 H172 CONECT C18 4 C16 C19 O3 H18 CONECT C19 4 C18 C20 O4 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT O3 2 C18 HO3 CONECT O4 2 C19 HO4 CONECT O5 2 C24 C27 CONECT C24 4 O5 C25 H241 H242 CONECT C25 4 C24 N6 H251 H252 CONECT S2 4 N2 N6 O6 O7 CONECT N6 3 C25 S2 C26 CONECT C26 4 N6 C27 H261 H262 CONECT C27 4 O5 C26 H271 H272 CONECT O6 1 S2 CONECT O7 1 S2 CONECT C28 4 C29 C33 H281 H282 CONECT C29 4 C17 C28 C30 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 4 C28 C32 H331 H332 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET L1A 98 HETNAM L1A N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1, HETNAM 2 L1A 3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-Y HETNAM 3 L1A LMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE FORMUL L1A C33 H50 N6 O7 S2 RESIDUE L1B 49 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT C13 3 C9 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N5 H15 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET L1B 49 HETNAM L1B 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPY HETNAM 2 L1B L)QUINOLINIUM FORMUL L1B C19 H24 N5 O1 1+ RESIDUE L1C 62 CONECT F2 1 C14 CONECT C14 3 F2 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 F1 C17 CONECT F1 1 C16 CONECT C17 3 C16 C18 C8 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 H13 CONECT C8 4 C17 O3 C11 C9 CONECT O3 2 C8 H3 CONECT C11 4 C8 N2 H111 H112 CONECT N2 3 C11 C12 C10 CONECT C12 3 N2 O2 N3 CONECT O2 1 C12 CONECT N3 3 C12 C2 HA CONECT C2 3 N3 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 CL1 C4 CONECT CL1 1 C5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 HB CONECT C10 4 N2 C9 C1 H10 CONECT C9 4 C8 C10 H91C H92C CONECT C1 3 C10 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C26 H1 CONECT C26 3 N1 C27 N6 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 N4 CONECT C30 3 C29 N6 H30 CONECT N6 2 C26 C30 CONECT N4 3 C29 C24 C20 CONECT C24 3 N4 C23 H24 CONECT C23 3 C24 C19 H23 CONECT C19 3 C23 C21 H19 CONECT C21 3 C19 C20 H21 CONECT C20 3 N4 C21 O4 CONECT O4 1 C20 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H3 1 O3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H10 1 C10 CONECT HA 1 N3 CONECT H7 1 C7 CONECT HB 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H1 1 N1 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H21 1 C21 END HET L1C 62 HETNAM L1C (2R,4S)-N^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4- HETNAM 2 L1C hydroxy-N^2^-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine HETNAM 3 L1C -1,2-dicarboxamide FORMUL L1C C28 H22 Cl1 F2 N5 O4 RESIDUE L1D 63 CONECT C14 3 C15 C13 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C8 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 H13 CONECT C8 4 C17 O3 C11 C9 CONECT O3 2 C8 H3 CONECT C11 4 C8 N2 H111 H112 CONECT N2 3 C11 C12 C10 CONECT C12 3 N2 O2 N3 CONECT O2 1 C12 CONECT N3 3 C12 C2 HA CONECT C2 3 N3 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 CL1 C4 CONECT CL1 1 C5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 HB CONECT C10 4 N2 C9 C1 H10 CONECT C9 4 C8 C10 H91C H92C CONECT C1 3 C10 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C26 H1 CONECT C26 3 N1 C27 C31 CONECT C27 3 C26 C28 F1 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 N4 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT N4 3 C29 C24 C20 CONECT C24 3 N4 C23 H24 CONECT C23 3 C24 C19 H23 CONECT C19 3 C23 C21 H19 CONECT C21 3 C19 C20 H21 CONECT C20 3 N4 C21 O4 CONECT O4 1 C20 CONECT F1 1 C27 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H3 1 O3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H10 1 C10 CONECT HA 1 N3 CONECT H7 1 C7 CONECT HB 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H1 1 N1 CONECT H31 1 C31 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H21 1 C21 END HET L1D 63 HETNAM L1D (2R,4S)-N^1^-(4-chlorophenyl)-N^2^-[2-fluoro-4-(2-oxopy HETNAM 2 L1D ridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1, HETNAM 3 L1D 2-dicarboxamide FORMUL L1D C29 H24 Cl1 F1 N4 O4 RESIDUE L1E 54 CONECT C5 3 N4 N6 H5 CONECT C7 3 C8 C12 C3 CONECT C8 3 C7 C9 H8 CONECT C10 3 N11 C9 H10 CONECT C15 3 C21 C16 C14 CONECT C17 3 C16 C18 H17 CONECT C20 4 C19 H20 H20A H20B CONECT C21 3 C15 C22 H21 CONECT C22 3 C21 N23 H22 CONECT C24 3 N25 N23 C16 CONECT C26 3 C27 C31 N25 CONECT C28 3 C27 C29 H28 CONECT C27 3 C26 C28 H27 CONECT C29 3 C28 CL32 C30 CONECT CL32 1 C29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT N25 3 C24 C26 HN25 CONECT N23 2 C22 C24 CONECT C16 3 C15 C17 C24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 C14 CONECT C14 3 C15 C19 N13 CONECT N13 3 C14 C12 HN13 CONECT C12 3 C7 N13 N11 CONECT N11 2 C10 C12 CONECT C9 3 C8 C10 H9 CONECT C3 3 C7 N4 C2 CONECT N4 2 C5 C3 CONECT N6 2 C5 C1 CONECT C1 3 N6 C2 N33 CONECT C2 3 C3 C1 N35 CONECT N35 3 C2 C34 HN35 CONECT C34 3 N35 N33 H34 CONECT N33 2 C1 C34 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN25 1 N25 CONECT H18 1 C18 CONECT HN13 1 N13 CONECT H9 1 C9 CONECT H34 1 C34 CONECT HN35 1 N35 END HET L1E 54 HETSYN L1E N5-(3-(9H-purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)- HETSYN 2 L1E 6-methylisoquinoline-1,5-diamine HETNAM L1E N~1~-(4-chlorophenyl)-6-methyl-N~5~-[3-(7H-purin-6-yl)p HETNAM 2 L1E yridin-2-yl]isoquinoline-1,5-diamine FORMUL L1E C26 H19 Cl1 N8 RESIDUE L1G 83 CONECT C1 3 C2 C3 N1 CONECT C2 3 C1 C4 C5 CONECT C3 3 C1 C6 C7 CONECT N1 2 C1 N2 CONECT C4 3 C2 N2 N3 CONECT C5 3 C2 N4 N5 CONECT C6 3 C3 C8 H6 CONECT C7 3 C3 C9 H7 CONECT N2 3 N1 C4 C10 CONECT N3 2 C4 C11 CONECT N4 2 C5 C11 CONECT N5 3 C5 H5N1 H5N2 CONECT C8 3 C6 C12 O1 CONECT C9 3 C7 C12 H9 CONECT C10 4 N2 C13 C14 H10 CONECT C11 3 N3 N4 H11 CONECT C12 3 C8 C9 N6 CONECT O1 2 C8 C15 CONECT C13 4 C10 C16 H131 H132 CONECT C14 4 C10 C17 H141 H142 CONECT N6 3 C12 C18 HA CONECT C15 4 O1 H151 H152 H153 CONECT C16 4 C13 C19 H161 H162 CONECT C17 4 C14 C19 H171 H172 CONECT C18 3 N6 C20 O2 CONECT C19 4 C16 C17 N7 H19 CONECT C20 3 C18 N8 C21 CONECT O2 1 C18 CONECT N7 3 C19 C22 C23 CONECT N8 3 C20 C24 C25 CONECT C21 3 C20 C26 H21 CONECT C22 4 N7 C27 H221 H222 CONECT C23 4 N7 C28 H231 H232 CONECT C24 3 N8 C26 C29 CONECT C25 4 N8 H251 H252 H253 CONECT C26 3 C21 C24 C30 CONECT C27 4 C22 N9 H271 H272 CONECT C28 4 C23 N9 H281 H282 CONECT C29 3 C24 C31 H29 CONECT C30 3 C26 C32 H30 CONECT N9 3 C27 C28 C33 CONECT C31 3 C29 C32 H31 CONECT C32 3 C30 C31 H32 CONECT C33 4 N9 H331 H332 H333 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 N6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET L1G 83 HETNAM L1G N-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-CYCLO HETNAM 2 L1G HEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENY HETNAM 3 L1G L)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE FORMUL L1G C33 H39 N9 O2 RESIDUE L1O 24 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 O4 H3C1 H3C2 CONECT O4 2 C3 C5 CONECT C5 3 O4 C6 C11 CONECT C6 3 C5 CL7 C8 CONECT CL7 1 C6 CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 CL12 CONECT CL12 1 C11 CONECT C13 3 C9 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 H15 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 O15 END HET L1O 24 HETNAM L1O 4-(2-aminoethoxy)-3,5-dichlorobenzoic acid FORMUL L1O C9 H9 Cl2 N1 O3 RESIDUE L1P 139 CONECT C1 4 O1 C2 H12 H11 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C41 CONECT C3 4 C2 O3 H32 H31 CONECT O3 2 C3 P CONECT P 4 O3 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C11 4 O1 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H143 H142 H141 CONECT C15 4 C13 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H193 H192 H191 CONECT C20 4 C18 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H243 H242 H241 CONECT C25 4 C23 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H293 H292 H291 CONECT C30 4 C28 H303 H302 H301 CONECT C41 4 O2 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H443 H442 H441 CONECT C45 4 C43 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H493 H492 H491 CONECT C50 4 C48 C51 H502 H501 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H543 H542 H541 CONECT C55 4 C53 C56 H552 H551 CONECT C56 4 C55 C57 H562 H561 CONECT C57 4 C56 C58 H572 H571 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H593 H592 H591 CONECT C60 4 C58 H603 H602 H601 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H13 1 C13 CONECT H143 1 C14 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H43 1 C43 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H493 1 C49 CONECT H492 1 C49 CONECT H491 1 C49 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H53 1 C53 CONECT H543 1 C54 CONECT H542 1 C54 CONECT H541 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H562 1 C56 CONECT H561 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H58 1 C58 CONECT H593 1 C59 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H603 1 C60 CONECT H602 1 C60 CONECT H601 1 C60 END HET L1P 139 HETSYN L1P 1,2-DI-1-(3,7,11,15-TETRAMETHYL-HEXADECANE)-SN-GLYCERO- HETSYN 2 L1P 3-PHOSPHATE HETNAM L1P 3-PHOSPHORYL-[1,2-DI-PHYTANYL]GLYCEROL FORMUL L1P C43 H89 O6 P1 RESIDUE L1R 45 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT O4 2 C2 C5 CONECT C5 3 O4 C6 C25 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C25 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 C14 C24 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL1 C17 CONECT CL1 1 C15 CONECT C17 3 C15 O18 C22 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 H211 H212 CONECT C22 3 C17 CL2 C24 CONECT CL2 1 C22 CONECT C24 3 C13 C22 H24 CONECT C25 3 C5 C9 H25 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H25 1 C25 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 N21 CONECT H212 1 N21 END HET L1R 45 HETNAM L1R 4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHE HETNAM 2 L1R NYL]BENZAMIDE FORMUL L1R C18 H20 Cl2 N2 O3 RESIDUE L1X 63 CONECT C1 3 C5 C17 H1 CONECT C2 3 C6 C17 H2 CONECT C3 3 C4 C18 H3 CONECT C4 3 C3 C19 H4 CONECT C5 3 C1 C21 H5 CONECT C6 3 C2 C21 H6 CONECT C7 3 C13 C20 H7 CONECT C8 3 C14 C16 H8 CONECT C9 3 C18 C22 H9 CONECT C10 3 C13 N31 H10 CONECT C11 3 C15 N32 H11 CONECT C12 3 C15 N33 H12 CONECT C13 3 C7 C10 C16 CONECT C14 3 C8 C15 C20 CONECT C15 3 C11 C12 C14 CONECT C16 3 C8 C13 N34 CONECT C17 3 C1 C2 N35 CONECT C18 3 C3 C9 N36 CONECT C19 3 C4 C22 O39 CONECT C20 3 C7 C14 O39 CONECT C21 3 C5 C6 F40 CONECT C22 3 C9 C19 F41 CONECT C23 3 C24 C25 H13 CONECT C24 3 C23 C26 H14 CONECT C25 3 C23 C27 C28 CONECT C26 3 C24 C29 N35 CONECT C27 3 C25 N35 O37 CONECT C28 3 C25 N36 O38 CONECT C29 4 C26 H15 H16 H17 CONECT C30 4 N34 H18 H19 H20 CONECT N31 2 C10 N34 CONECT N32 3 C11 N33 H21 CONECT N33 2 C12 N32 CONECT N34 3 C16 C30 N31 CONECT N35 3 C17 C26 C27 CONECT N36 3 C18 C28 H22 CONECT O37 1 C27 CONECT O38 1 C28 CONECT O39 2 C19 C20 CONECT F40 1 C21 CONECT F41 1 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 N32 CONECT H22 1 N36 END HET L1X 63 HETNAM L1X N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol HETNAM 2 L1X -5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2 HETNAM 3 L1X -dihydropyridine-3-carboxamide FORMUL L1X C30 H22 F2 N6 O3 RESIDUE L20 53 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 3 C1 N3 C11 CONECT N3 2 C2 N4 CONECT N4 3 N3 C6 H4 CONECT C6 3 N4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C6 C10 CONECT C12 3 C9 C13 C36 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 O17 C36 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 N21 C25 H19 CONECT N21 3 C19 H211 H212 CONECT C25 4 C19 C26 H251 H252 CONECT C26 3 C25 C27 C35 CONECT C27 3 C26 N28 H27 CONECT N28 3 C27 C30 H28 CONECT C30 3 N28 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C26 C30 C34 CONECT C36 3 C12 C16 H36 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H36 1 C36 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 N28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET L20 53 HETNAM L20 (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL) HETNAM 2 L20 PYRIDIN-3-YL]OXY}PROPAN-2-AMINE FORMUL L20 C24 H23 N5 O1 RESIDUE L21 28 CONECT C14 4 C13 H141 H142 H143 CONECT C13 3 C14 C15 C12 CONECT C15 3 C13 C80 H15 CONECT C12 4 C13 H121 H122 H123 CONECT N10 3 C6 H101 H102 CONECT C6 3 N10 C5 N1 CONECT C5 3 C6 N9 C4 CONECT N9 2 C5 C8 CONECT C4 3 C5 N7 N3 CONECT N7 2 C4 C8 CONECT C8 3 N9 N7 H8 CONECT C80 4 C15 N3 H801 H802 CONECT N3 3 C4 C80 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H8 1 C8 CONECT H2 1 C2 END HET L21 28 HETNAM L21 3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine FORMUL L21 C10 H13 N5 RESIDUE L22 20 CONECT N13 3 C10 H131 H132 CONECT C10 3 N13 S9 N6 CONECT S9 2 C10 C5 CONECT C5 3 S9 C2 H5 CONECT N6 2 C10 C2 CONECT C2 3 C5 N6 C1 CONECT C1 3 C2 C4 N3 CONECT C4 3 C1 C8 H4 CONECT C8 3 C4 N11 H8 CONECT N11 2 C8 C7 CONECT C7 3 N11 N3 N12 CONECT N3 2 C1 C7 CONECT N12 3 C7 H121 H122 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H121 1 N12 CONECT H122 1 N12 END HET L22 20 HETNAM L22 4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine FORMUL L22 C7 H7 N5 S1 RESIDUE L23 35 CONECT CL21 1 C17 CONECT C17 3 CL21 C20 C15 CONECT C20 3 C17 C22 H20 CONECT C22 3 C20 C18 H22 CONECT C18 3 C22 C16 H18 CONECT C16 3 C18 CL19 C15 CONECT CL19 1 C16 CONECT C15 3 C17 C16 C11 CONECT C11 4 C15 N7 H111 H112 CONECT N7 3 C11 C3 C8 CONECT C3 3 N7 C1 H3 CONECT C8 3 N7 C12 N4 CONECT C12 4 C8 H121 H122 H123 CONECT N4 2 C8 C1 CONECT C1 3 C3 N4 C2 CONECT C2 3 C1 C6 N5 CONECT C6 3 C2 C10 H6 CONECT C10 3 C6 N13 H10 CONECT N13 2 C10 C9 CONECT C9 3 N13 N5 N14 CONECT N5 2 C2 C9 CONECT N14 3 C9 H141 H142 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H3 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H141 1 N14 CONECT H142 1 N14 END HET L23 35 HETNAM L23 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyr HETNAM 2 L23 imidin-2-amine FORMUL L23 C15 H13 Cl2 N5 RESIDUE L24 57 CONECT N2A 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C2 3 N2A N1 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4A C5 CONECT O4A 2 C4 HO4 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C5 C9 H101 H102 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C1B H121 H122 CONECT C1B 3 C12 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C7B 3 C4B O7B N CONECT O7B 1 C7B CONECT N 3 C7B CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT HO4 1 O4A CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET L24 57 HETSYN L24 LY249543 HETNAM L24 [[[2-AMINO-5,6,7,8-TETRAHYDRO-4-HYDROXY-PYRIDO[2,3-D]PY HETNAM 2 L24 RIMIDIN-6-YL]-ETHYL]-PHENYL]-CARBONYL-GLUTAMIC ACID FORMUL L24 C21 H25 N5 O6 RESIDUE L27 81 CONECT O01 2 C02 C44 CONECT C02 3 O01 O03 NP4 CONECT O03 1 C02 CONECT NP4 3 C02 C05 H1 CONECT C05 4 NP4 C06 C36 H2 CONECT C06 4 C05 O07 C08 H3 CONECT O07 2 C06 H4 CONECT C08 4 C06 C09 H5 H6 CONECT C09 4 C08 C10 C17 N29 CONECT C10 4 C09 C11 H7 H8 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C15 3 C14 C16 H12 CONECT C16 3 C11 C15 H13 CONECT C17 3 C09 O18 C35 CONECT O18 1 C17 CONECT N29 3 C09 C30 H14 CONECT C30 3 N29 C35 H15 CONECT C35 3 C17 C30 C50 CONECT C36 4 C05 C37 H16 H17 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H18 CONECT C39 3 C38 C40 H19 CONECT C40 3 C39 C41 H20 CONECT C41 3 C40 C42 H21 CONECT C42 3 C37 C41 H22 CONECT C44 4 O01 C45 C48 H23 CONECT C45 4 C44 O46 H24 H25 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 H26 H27 CONECT C48 4 C44 C47 H28 H29 CONECT C49 4 C50 N54 H30 H31 CONECT C50 4 C35 C49 C51 H32 CONECT C51 3 C50 C52 C55 CONECT C52 3 C51 C53 C58 CONECT C53 3 C52 N54 O59 CONECT N54 3 C49 C53 H33 CONECT C55 3 C51 C56 H34 CONECT C56 3 C55 C57 H35 CONECT C57 3 C56 C58 H36 CONECT C58 3 C52 C57 H37 CONECT O59 1 C53 CONECT H1 1 NP4 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 O07 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 N29 CONECT H15 1 C30 CONECT H16 1 C36 CONECT H17 1 C36 CONECT H18 1 C38 CONECT H19 1 C39 CONECT H20 1 C40 CONECT H21 1 C41 CONECT H22 1 C42 CONECT H23 1 C44 CONECT H24 1 C45 CONECT H25 1 C45 CONECT H26 1 C47 CONECT H27 1 C47 CONECT H28 1 C48 CONECT H29 1 C48 CONECT H30 1 C49 CONECT H31 1 C49 CONECT H32 1 C50 CONECT H33 1 N54 CONECT H34 1 C55 CONECT H35 1 C56 CONECT H36 1 C57 CONECT H37 1 C58 END HET L27 81 HETSYN L27 LDC271 INHIBITOR HETNAM L27 {1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-TETRAHYDRO HETNAM 2 L27 - ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL]-2- HYDR HETNAM 3 L27 OXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER FORMUL L27 C35 H37 N3 O6 RESIDUE L29 116 CONECT O15 1 S13 CONECT S13 4 O15 O14 C10 N16 CONECT O14 1 S13 CONECT C10 3 S13 C11 C9 CONECT C11 3 C10 C12 H1 CONECT C12 3 C11 C7 H2 CONECT C7 3 C12 C1 C8 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H3 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C1 C5 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT N16 3 S13 C17 C24 CONECT C17 4 N16 C18 C21 H10 CONECT C18 4 C17 C19 C20 H11 CONECT C19 4 C18 H12 H13 H14 CONECT C20 4 C18 H15 H16 H17 CONECT C21 3 C17 N22 O23 CONECT N22 3 C21 O22 H18 CONECT O22 2 N22 H19 CONECT O23 1 C21 CONECT C24 4 N16 C25 H20 H21 CONECT C25 4 C24 N26 H22 H23 CONECT N26 3 C25 C27 H24 CONECT C27 3 N26 O28 C29 CONECT O28 1 C27 CONECT C29 3 C27 C30 C34 CONECT C30 3 C29 C31 H25 CONECT C31 3 C30 C32 H26 CONECT C32 3 C31 C33 H27 CONECT C34 3 C29 C33 H28 CONECT C33 3 C32 C34 C35 CONECT C35 3 C33 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 H29 CONECT C38 4 N37 C39 H30 H31 CONECT C39 4 C38 N40 H32 H33 CONECT N40 3 C39 C56 S41 CONECT C56 4 N40 C57 C60 H34 CONECT C57 4 C56 C58 C59 H35 CONECT C58 4 C57 H36 H37 H38 CONECT C59 4 C57 H39 H40 H41 CONECT C60 3 C56 N61 O62 CONECT N61 3 C60 O61 H42 CONECT O61 2 N61 H43 CONECT O62 1 C60 CONECT S41 4 N40 O43 O42 C45 CONECT O43 1 S41 CONECT O42 1 S41 CONECT C45 3 S41 C46 C5A CONECT C46 3 C45 C47 H44 CONECT C47 3 C46 C48 H45 CONECT C48 3 C47 C49 C50 CONECT C49 3 C48 C5A H46 CONECT C5A 3 C45 C49 H47 CONECT C50 3 C48 C51 C55 CONECT C51 3 C50 C52 H48 CONECT C52 3 C51 C53 H49 CONECT C53 3 C52 C54 H50 CONECT C54 3 C53 C55 H51 CONECT C55 3 C50 C54 H52 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 N22 CONECT H19 1 O22 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 N26 CONECT H25 1 C30 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C34 CONECT H29 1 N37 CONECT H30 1 C38 CONECT H31 1 C38 CONECT H32 1 C39 CONECT H33 1 C39 CONECT H34 1 C56 CONECT H35 1 C57 CONECT H36 1 C58 CONECT H37 1 C58 CONECT H38 1 C58 CONECT H39 1 C59 CONECT H40 1 C59 CONECT H41 1 C59 CONECT H42 1 N61 CONECT H43 1 O61 CONECT H44 1 C46 CONECT H45 1 C47 CONECT H46 1 C49 CONECT H47 1 C5A CONECT H48 1 C51 CONECT H49 1 C52 CONECT H50 1 C53 CONECT H51 1 C54 CONECT H52 1 C55 END HET L29 116 HETNAM L29 N,N'-bis(2-{(biphenyl-4-ylsulfonyl)[(2R)-1-(hydroxyamin HETNAM 2 L29 o)-3-methyl-1-oxobutan-2-yl]amino}ethyl)benzene-1,3-dic HETNAM 3 L29 arboxamide (non-preferred name) FORMUL L29 C46 H52 N6 O10 S2 RESIDUE L2A 94 CONECT N1 3 C1 HN1 C CONECT C1 4 N1 C2 C3 H1 CONECT C2 3 C1 O1 N2 CONECT O1 1 C2 CONECT C3 4 C1 C4 H3 H3A CONECT C4 3 C3 O2 O3 CONECT O2 1 C4 CONECT O3 2 C4 HO3 CONECT N2 3 C2 C5 HN2 CONECT C5 4 N2 C6 C7 H5 CONECT C6 3 C5 O4 N3 CONECT O4 1 C6 CONECT C7 4 C5 C8 H7 H7A CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT N3 3 C6 C11 HN3 CONECT C11 4 N3 C12 C13 H11 CONECT C12 3 C11 O5 N4 CONECT O5 1 C12 CONECT C13 4 C11 C14 H13 H13A CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN3 1 N3 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT N 3 CA HN HNA CONECT CA 4 N CB2 CB1 C CONECT CB2 4 CA HB2 HB2A HB2B CONECT CB1 4 CA CG HB1 HB1A CONECT CG 4 CB1 CD HG HGA CONECT CD 4 CG CE HD HDA CONECT C 3 N1 CA O CONECT O 1 C CONECT CE 3 CD C23 HE CONECT N4 3 C12 C17 HN4 CONECT C17 4 N4 C18 C19 C22 CONECT C18 4 C17 H18 H18A H18B CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C23 H21 H21A CONECT C22 3 C17 O6 OXT CONECT O6 1 C22 CONECT C23 3 CE C21 H23 CONECT HN 1 N CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB2B 1 CB2 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HN4 1 N4 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT HO3 1 O3 CONECT HNA 1 N CONECT OXT 2 C22 HXT CONECT HXT 1 OXT END HET L2A 94 HETNAM L2A (2S,5S,8S,11S,15E,20S)-20-amino-2-(carboxymethyl)-11,20 HETNAM 2 L2A -dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetraoxo-1,4 HETNAM 3 L2A ,7,10-tetraazacyclohenicos-15-ene-11-carboxylic acid FORMUL L2A C30 H51 N5 O8 RESIDUE L2C 75 CONECT O11 1 C11 CONECT C11 3 O11 C12 O42 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O21 1 C21 CONECT C21 3 O21 C22 O41 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C41 4 O41 C42 H411 H412 CONECT O41 2 C21 C41 CONECT C42 4 C41 O42 C43 H42 CONECT O42 2 C11 C42 CONECT C43 4 C42 O43 H431 H432 CONECT O43 2 C43 HO43 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HO43 1 O43 END HET L2C 75 HETNAM L2C (2S)-3-HYDROXY-2-(NONANOYLOXY)PROPYL LAURATE FORMUL L2C C24 H46 O5 RESIDUE L2D 57 CONECT CAK 3 CAG CAY H1 CONECT CAG 3 CAK CAE H2 CONECT CAE 3 CAG CAI H3 CONECT CAI 3 CAE NAU H4 CONECT NAU 3 CAI CAY FE CONECT CAY 3 CAK NAU CAS CONECT CAS 4 CAY N H5 H6 CONECT N 4 CAS CA CBA FE CONECT CA 4 N C H7 H8 CONECT C 3 CA OXT O CONECT OXT 2 C FE CONECT O 1 C CONECT CBA 4 N CAO CBB H9 CONECT CAO 4 CBA CAM H10 H11 CONECT CAM 4 CAO CAN H12 H13 CONECT CAN 4 CAM CAP H14 H15 CONECT CAP 4 CAN CBB H16 H17 CONECT CBB 4 CBA CAP NBD H18 CONECT NBD 4 CBB CAR CAT FE CONECT CAR 4 NBD CAX H19 H20 CONECT CAX 3 CAR OAD OAB CONECT OAD 2 CAX FE CONECT OAB 1 CAX CONECT CAT 4 NBD CAZ H21 H22 CONECT CAZ 3 CAT CAL NAV CONECT CAL 3 CAZ CAH H23 CONECT CAH 3 CAL CAF H24 CONECT CAF 3 CAH CAJ H25 CONECT CAJ 3 CAF NAV H26 CONECT NAV 3 CAZ CAJ FE CONECT H1 1 CAK CONECT H2 1 CAG CONECT H3 1 CAE CONECT H4 1 CAI CONECT H5 1 CAS CONECT H6 1 CAS CONECT H7 1 CA CONECT H8 1 CA CONECT H9 1 CBA CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CAP CONECT H17 1 CAP CONECT H18 1 CBB CONECT H19 1 CAR CONECT H20 1 CAR CONECT H21 1 CAT CONECT H22 1 CAT CONECT H23 1 CAL CONECT H24 1 CAH CONECT H25 1 CAF CONECT H26 1 CAJ END HET L2D 57 HETSYN L2D Fe(1R,2R)-N,N'-Bis(2-pyridylmethyl)-N,N'-dicarboxymethy HETSYN 2 L2D l-1,2-cyclohexanediamine HETNAM L2D {2,2'-[(1R,2R)-cyclohexane-1,2-diylbis{[(pyridin-2-yl-k HETNAM 2 L2D appaN)methyl]imino-kappaN}]diacetato-kappaO(2-)}iron FORMUL L2D C22 H26 Fe1 N4 O4 RESIDUE L2E 59 CONECT CAA 4 CAT H1 H2 H3 CONECT CAT 3 CAA CAB CAI CONECT CAB 4 CAT H5 H6 H7 CONECT CAI 3 CAT CAO H8 CONECT CAO 4 CAI CAQ H10 H11 CONECT CAQ 4 CAO CAU H12 H13 CONECT CAU 3 CAQ CAC CAJ CONECT CAC 4 CAU H14 H15 H16 CONECT CAJ 3 CAU CAP H17 CONECT CAP 4 CAJ CBC H18 H19 CONECT CBC 3 CAP CAZ CAY CONECT CAZ 3 CBC OAH CBD CONECT OAH 2 CAZ H20 CONECT CAY 3 CBC OAG CAN CONECT OAG 2 CAY H21 CONECT CAN 3 CAY CBB H22 CONECT CBB 3 CAN OAS CBD CONECT OAS 2 CBB CBE CONECT CBD 3 CAZ CBB CAV CONECT CAV 3 CBD OAD CAR CONECT OAD 1 CAV CONECT CAR 4 CAV CBE H25 H26 CONECT CBE 4 OAS CAR CBA H27 CONECT CBA 3 CBE CAM CAL CONECT CAM 3 CBA CAX H28 CONECT CAX 3 CAM OAF CAW CONECT OAF 2 CAX H29 CONECT CAW 3 CAX OAE CAK CONECT OAE 2 CAW H30 CONECT CAK 3 CAW CAL H31 CONECT CAL 3 CBA CAK H32 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAI CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAC CONECT H17 1 CAJ CONECT H18 1 CAP CONECT H19 1 CAP CONECT H20 1 OAH CONECT H21 1 OAG CONECT H22 1 CAN CONECT H25 1 CAR CONECT H26 1 CAR CONECT H27 1 CBE CONECT H28 1 CAM CONECT H29 1 OAF CONECT H30 1 OAE CONECT H31 1 CAK CONECT H32 1 CAL END HET L2E 59 HETNAM L2E (2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2 HETNAM 2 L2E ,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-on HETNAM 3 L2E e FORMUL L2E C25 H28 O6 RESIDUE L2G 85 CONECT C1 3 C2 C3 N1 CONECT C2 3 C1 C4 C5 CONECT C3 3 C1 C6 C7 CONECT N1 2 C1 N2 CONECT C4 3 C2 N2 N3 CONECT C5 3 C2 N4 N5 CONECT C6 3 C3 C8 H6 CONECT C7 3 C3 C9 H7 CONECT N2 3 N1 C4 C10 CONECT N3 2 C4 C11 CONECT N4 2 C5 C11 CONECT N5 3 C5 H5N1 H5N2 CONECT C8 3 C6 C12 O1 CONECT C9 3 C7 C12 H9 CONECT C10 4 N2 C13 C14 H10 CONECT C11 3 N3 N4 H11 CONECT C12 3 C8 C9 N6 CONECT O1 2 C8 C15 CONECT C13 4 C10 C16 H131 H132 CONECT C14 4 C10 C17 H141 H142 CONECT N6 3 C12 C18 HA CONECT C15 4 O1 H151 H152 H153 CONECT C16 4 C13 C19 H161 H162 CONECT C17 4 C14 C19 H171 H172 CONECT C18 3 N6 C20 O2 CONECT C19 4 C16 C17 N7 H19 CONECT C20 3 C18 N8 C21 CONECT O2 1 C18 CONECT N7 3 C19 C22 C23 CONECT N8 3 C20 C24 C25 CONECT C21 3 C20 C26 H21 CONECT C22 4 N7 C27 H221 H222 CONECT C23 4 N7 C28 H231 H232 CONECT C24 3 N8 C26 C29 CONECT C25 4 N8 H251 H252 H253 CONECT C26 3 C21 C24 C30 CONECT C27 4 C22 N9 H271 H272 CONECT C28 4 C23 N9 H281 H282 CONECT C29 3 C24 C31 H29 CONECT C30 3 C26 C32 H30 CONECT N9 3 C27 C28 C33 CONECT C31 3 C29 C32 H31 CONECT C32 3 C30 C31 H32 CONECT C33 3 N9 C34 O3 CONECT C34 4 C33 H341 H342 H343 CONECT O3 1 C33 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 N6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET L2G 85 HETNAM L2G N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-4 HETNAM 2 L2G -AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENY HETNAM 3 L2G L)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE FORMUL L2G C34 H39 N9 O3 RESIDUE L2H 84 CONECT C32 3 C5 N8 O8 CONECT C1 4 C2 N9 HB2 HB1 CONECT C29 3 C28 C30 N8 CONECT C28 3 C29 N7 O7 CONECT C2 4 C1 C3 HC2 HC1 CONECT C5 4 C32 C4 N1 HF CONECT C30 3 C29 C31 O8 CONECT C3 4 C2 C4 HD2 HD1 CONECT C25 3 C24 C26 N7 CONECT C24 3 C25 N6 O6 CONECT C20 4 C19 N10 HB2' HB1' CONECT C26 3 C25 C27 O7 CONECT C19 4 C20 C18 HC2' HC1' CONECT C22 3 C23 C21 N6 CONECT C18 4 C19 C17 HD1' HD2' CONECT C23 3 C22 O6 HL CONECT C21 3 C22 N5 O5 CONECT C4 4 C5 C3 HE1 HE2 CONECT C6 3 C7 N1 O1 CONECT C7 3 C6 C8 N2 CONECT C8 3 C7 O2 HH CONECT C17 4 C18 C16 HE1' HE2' CONECT C9 3 C10 N2 O2 CONECT C10 3 C9 C11 N3 CONECT C31 4 C30 HN3 HN2 HN1 CONECT C11 3 C10 O3 HI CONECT C27 4 C26 HM1 HM3 HM2 CONECT C12 3 C13 N3 O3 CONECT C13 3 C12 C14 N4 CONECT C16 4 C17 C15 N5 HF' CONECT C14 3 C13 O4 HJ CONECT C15 3 C16 N4 O4 CONECT N9 3 C1 HA1 HA2 CONECT N10 3 C20 HA3' HA2' CONECT N8 2 C32 C29 CONECT N5 3 C21 C16 HK CONECT N7 2 C28 C25 CONECT N3 2 C10 C12 CONECT N6 2 C24 C22 CONECT N2 2 C7 C9 CONECT N1 3 C5 C6 HG CONECT N4 2 C13 C15 CONECT O6 2 C24 C23 CONECT O2 2 C8 C9 CONECT O7 2 C28 C26 CONECT O8 2 C32 C30 CONECT O3 2 C11 C12 CONECT O4 2 C14 C15 CONECT O1 1 C6 CONECT O5 1 C21 CONECT HB2 1 C1 CONECT HB1 1 C1 CONECT HC2 1 C2 CONECT HC1 1 C2 CONECT HF 1 C5 CONECT HD2 1 C3 CONECT HD1 1 C3 CONECT HB2' 1 C20 CONECT HB1' 1 C20 CONECT HC2' 1 C19 CONECT HC1' 1 C19 CONECT HD1' 1 C18 CONECT HD2' 1 C18 CONECT HL 1 C23 CONECT HE1 1 C4 CONECT HE2 1 C4 CONECT HH 1 C8 CONECT HE1' 1 C17 CONECT HE2' 1 C17 CONECT HN3 1 C31 CONECT HN2 1 C31 CONECT HN1 1 C31 CONECT HI 1 C11 CONECT HM1 1 C27 CONECT HM3 1 C27 CONECT HM2 1 C27 CONECT HF' 1 C16 CONECT HJ 1 C14 CONECT HA1 1 N9 CONECT HA2 1 N9 CONECT HA3' 1 N10 CONECT HA2' 1 N10 CONECT HK 1 N5 CONECT HG 1 N1 END HET L2H 84 HETSYN L2H Telomestatin derivative HETNAM L2H (12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14, HETNAM 2 L2H 18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacy HETNAM 3 L2H clo[26.2.1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hex HETNAM 4 L2H atriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21 HETNAM 5 L2H (32),23,28(31)-dodecaene-10,25-dione FORMUL L2H C32 H34 N10 O8 RESIDUE L2M 55 CONECT N1 4 FE1 C1 C15 C20 CONECT C1 4 N1 HA HAA HAB CONECT O1 1 C17 CONECT O2 2 FE1 C17 CONECT C2 3 C4 C6 HAE CONECT C3 3 C5 C7 HAF CONECT C4 3 C2 C8 HAG CONECT C5 3 C3 C9 HAH CONECT C6 3 C2 N2 HAI CONECT C7 3 C3 N3 HAJ CONECT C8 3 C4 C18 HAK CONECT C9 3 C5 C19 HAL CONECT C10 4 C11 C12 HAM HAMA CONECT C11 4 C10 C13 HAN HANA CONECT C12 4 C10 C20 HAO HAOA CONECT C13 4 C11 C21 HAP HAPA CONECT C14 4 C17 N4 HAR HARA CONECT C15 4 N1 C18 HAS HASA CONECT C16 4 C19 N4 HAT HATA CONECT N2 3 FE1 C6 C18 CONECT N3 3 FE1 C7 C19 CONECT C17 3 O1 O2 C14 CONECT C18 3 C8 C15 N2 CONECT C19 3 C9 C16 N3 CONECT C20 4 N1 C12 C21 HBA CONECT C21 4 C13 C20 N4 HBB CONECT N4 4 FE1 C14 C16 C21 CONECT HA 1 C1 CONECT HAA 1 C1 CONECT HAB 1 C1 CONECT HAE 1 C2 CONECT HAF 1 C3 CONECT HAG 1 C4 CONECT HAH 1 C5 CONECT HAI 1 C6 CONECT HAJ 1 C7 CONECT HAK 1 C8 CONECT HAL 1 C9 CONECT HAM 1 C10 CONECT HAMA 1 C10 CONECT HAN 1 C11 CONECT HANA 1 C11 CONECT HAO 1 C12 CONECT HAOA 1 C12 CONECT HAP 1 C13 CONECT HAPA 1 C13 CONECT HAR 1 C14 CONECT HARA 1 C14 CONECT HAS 1 C15 CONECT HASA 1 C15 CONECT HAT 1 C16 CONECT HATA 1 C16 CONECT HBA 1 C20 CONECT HBB 1 C21 END HET L2M 55 HETNAM L2M {(R)-N-[(1S,2S)-2-{methyl[(pyridin-2-yl-kappaN)methyl]a HETNAM 2 L2M mino-kappaN}cyclohexyl]-N-[(pyridin-2-yl-kappaN)methyl] HETNAM 3 L2M glycinato-kappa~2~N,O}iron(2+) FORMUL L2M C21 H27 Fe1 N4 O2 2+ RESIDUE L2O 26 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C6 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 C5 H6 CONECT C4 4 C3 H7 H8 H9 CONECT C5 4 C3 H10 H11 H12 CONECT C6 4 C1 O1 C H15 CONECT O1 2 C6 H14 CONECT C 3 C6 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C5 CONECT HXT 1 OXT CONECT H14 1 O1 CONECT H15 1 C6 END HET L2O 26 HETNAM L2O (2S,3R)-3-amino-2-hydroxy-5-methylhexanoic acid FORMUL L2O C7 H15 N1 O3 RESIDUE L2P 134 CONECT C1 4 O1 C2 H12 H11 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C41 CONECT C3 4 C2 O3 H32 H31 CONECT O3 2 C3 H3O CONECT C11 4 O1 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H143 H142 H141 CONECT C15 4 C13 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H193 H192 H191 CONECT C20 4 C18 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H243 H242 H241 CONECT C25 4 C23 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H293 H292 H291 CONECT C30 4 C28 H303 H302 H301 CONECT C41 4 O2 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H443 H442 H441 CONECT C45 4 C43 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H493 H492 H491 CONECT C50 4 C48 C51 H502 H501 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H543 H542 H541 CONECT C55 4 C53 C56 H552 H551 CONECT C56 4 C55 C57 H562 H561 CONECT C57 4 C56 C58 H572 H571 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H593 H592 H591 CONECT C60 4 C58 H603 H602 H601 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H3O 1 O3 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H13 1 C13 CONECT H143 1 C14 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H43 1 C43 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H493 1 C49 CONECT H492 1 C49 CONECT H491 1 C49 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H53 1 C53 CONECT H543 1 C54 CONECT H542 1 C54 CONECT H541 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H562 1 C56 CONECT H561 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H58 1 C58 CONECT H593 1 C59 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H603 1 C60 CONECT H602 1 C60 CONECT H601 1 C60 END HET L2P 134 HETSYN L2P 1,2-DI-1-(3,7,11,15-TETRAMETHYL-HEXADECANE)-SN-GLYCEROL HETNAM L2P 2,3-DI-PHYTANYL-GLYCEROL FORMUL L2P C43 H88 O3 RESIDUE L2S 36 CONECT C1 4 C2 C5 H11 H21 CONECT N1 3 C3 C4 C6 CONECT O1 1 C6 CONECT S1 2 C7 C8 CONECT C2 4 C1 C3 H12 H22 CONECT C3 4 N1 C2 H13 H23 CONECT C4 4 N1 C5 H14 H24 CONECT C5 4 C1 C4 H15 H25 CONECT C6 3 N1 O1 C7 CONECT C7 4 S1 C6 H17 H27 CONECT C8 3 S1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H112 CONECT C13 3 C8 C12 H113 CONECT C14 4 C11 H114 H214 H314 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H112 1 C12 CONECT H113 1 C13 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H314 1 C14 END HET L2S 36 HETNAM L2S 1-{[(4-methylphenyl)sulfanyl]acetyl}piperidine FORMUL L2S C14 H19 N1 O1 S1 RESIDUE L2T 83 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL7 CONECT C8 4 C1 N30 H8 H8A CONECT C9 3 C28 C31 C35 CONECT C10 3 O11 C12 N30 CONECT O11 1 C10 CONECT C12 4 C10 C13 N14 H12 CONECT C13 4 C12 C15 H13 H13A CONECT N14 3 C12 C16 HN14 CONECT C15 4 C13 C22 H15 H15A CONECT C16 3 N14 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 N19 C20 H18 CONECT N19 3 C18 C28 HN19 CONECT C20 4 C18 O21 C44 H20 CONECT O21 2 C20 HO21 CONECT C22 3 C15 C23 C24 CONECT C23 3 C22 C25 H23 CONECT C24 3 C22 C27 H24 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C24 C26 H27 CONECT C28 3 C9 N19 O29 CONECT O29 1 C28 CONECT N30 3 C8 C10 HN30 CONECT C31 3 C9 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 O36 CONECT C34 3 C33 C35 H34 CONECT C35 3 C9 C34 H35 CONECT O36 2 C33 C37 CONECT C37 4 O36 C38 H37 H37A CONECT C38 3 C37 C39 C43 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C38 C42 H43 CONECT C44 4 C20 H44 H44A H44B CONECT CL7 4 C6 HL7 HL7A HL7B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT HO21 1 O21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN30 1 N30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT HL7 1 CL7 CONECT HL7A 1 CL7 CONECT HL7B 1 CL7 END HET L2T 83 HETNAM L2T 4-(benzyloxy)-N-[(1S,2R)-2-hydroxy-1-({(1S)-1-[(2-methy HETNAM 2 L2T lbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)propyl]benz HETNAM 3 L2T amide FORMUL L2T C36 H39 N3 O5 RESIDUE L31 44 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 C5 N16 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 4 C1 H10 H10A H10B CONECT C14 3 C3 C15 C18 CONECT C15 3 C14 N16 C25 CONECT N16 3 C4 C15 HN16 CONECT C18 4 C14 C19 H18 H18A CONECT C19 4 C18 N22 H19 H19A CONECT N22 3 C19 C25 C39 CONECT C25 4 C15 N22 C26 H25 CONECT C26 3 C25 C28 C32 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 O37 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C26 C31 H32 CONECT O37 2 C29 HO37 CONECT C39 3 N22 O40 C41 CONECT O40 1 C39 CONECT C41 4 C39 H41 H41A H41B CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HO37 1 O37 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT HN16 1 N16 END HET L31 44 HETNAM L31 3-[(1R)-2-acetyl-6-methyl-2,3,4,9-tetrahydro-1H-beta-ca HETNAM 2 L31 rbolin-1-yl]phenol FORMUL L31 C20 H20 N2 O2 RESIDUE L34 55 CONECT N2A 3 C2 HN21 HN22 CONECT N1 2 C2 C8A CONECT C2 3 N2A N1 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4A C4A CONECT O4A 2 C4 HO4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 CX CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT CX 3 N5 OX N10 CONECT OX 1 CX CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 CX C9 C1B CONECT C1B 3 N10 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C7B 3 C4B O7B N CONECT O7B 1 C7B CONECT N 3 C7B CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT HO4 1 O4A CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET L34 55 HETSYN L34 LY345899 HETNAM L34 4-(7-AMINO-9-HYDROXY-1-OXO-3,3A,4,5-TETRAHYDRO-2,5,6,8, HETNAM 2 L34 9B-PENTAAZA-CYCLOPENTA[A]NAPHTHALEN-2-YL)-PHENYLCARBONY HETNAM 3 L34 L-GLUTAMIC ACID FORMUL L34 C20 H21 N7 O7 RESIDUE L35 41 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 N2 O1 CONECT C8 3 C9 C13 O2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C15 C16 C17 O2 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 3 C14 O3 O4 CONECT N1 3 C1 C7 HN1 CONECT N2 3 C7 C11 HN2 CONECT O1 1 C7 CONECT O2 2 C8 C14 CONECT O3 2 C17 HO3 CONECT O4 1 C17 CONECT CL1 1 C5 CONECT CL2 1 C3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO3 1 O3 END HET L35 41 HETNAM L35 2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOX HETNAM 2 L35 Y]-2-METHYLPROPANOIC ACID FORMUL L35 C17 H16 Cl2 N2 O4 RESIDUE L37 50 CONECT N2A 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C2 3 N2A N1 N3 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4A C5 CONECT O4A 2 C4 HO4 CONECT N5A 3 C5 HN51 HN52 CONECT C5 3 C4 N5A C6 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O8A N9 CONECT O8A 1 C8 CONECT N9 3 C8 C1B HN9 CONECT C1B 3 N9 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C7B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C7B 3 C4B O7B N CONECT O7B 1 C7B CONECT N 3 C7B CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN21 1 N2A CONECT HN22 1 N2A CONECT HO4 1 O4A CONECT HN51 1 N5A CONECT HN52 1 N5A CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET L37 50 HETSYN L37 LY374571 HETNAM L37 [[N'-(2,5-DIAMINO-6-HYDROXY-PYRIMIDIN-4-YL)-UREAYL]-PHE HETNAM 2 L37 N-4-YL]-CARBONYL-GLUTAMIC ACID FORMUL L37 C17 H19 N7 O7 RESIDUE L39 72 CONECT I1 1 C26 CONECT C18 4 C13 H1 H2 H3 CONECT C13 4 C18 C12 C14 C17 CONECT C12 4 C13 C11 H4 H5 CONECT C11 4 C12 C9 H6 H7 CONECT C9 4 C11 C10 C8 H8 CONECT C10 4 C9 C19 C1 C5 CONECT C19 4 C10 H9 H10 H11 CONECT C1 4 C10 C2 H12 H13 CONECT C2 4 C1 C3 H14 H15 CONECT C3 4 C2 O1 C4 H16 CONECT O1 2 C3 H17 CONECT C4 4 C3 C5 H18 H19 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H20 CONECT C7 4 C6 C8 H21 H22 CONECT C8 4 C9 C7 C14 H23 CONECT C14 4 C13 C8 C15 H24 CONECT C15 4 C14 C16 H25 H26 CONECT C16 3 C15 O16 C17 CONECT O16 1 C16 CONECT C17 4 C13 C16 C20 H27 CONECT C20 4 C17 C21 C22 H28 CONECT C21 4 C20 H29 H30 H31 CONECT C22 3 C20 O22 C23 CONECT O22 1 C22 CONECT C23 4 C22 C24 H34 H35 CONECT C24 4 C23 C25 H36 H37 CONECT C25 4 C24 C27 C26 H38 CONECT C27 4 C25 H39 H40 H41 CONECT C26 4 I1 C25 H42 H43 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C9 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 C3 CONECT H17 1 O1 CONECT H18 1 C4 CONECT H19 1 C4 CONECT H20 1 C6 CONECT H21 1 C7 CONECT H22 1 C7 CONECT H23 1 C8 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C17 CONECT H28 1 C20 CONECT H29 1 C21 CONECT H30 1 C21 CONECT H31 1 C21 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C24 CONECT H37 1 C24 CONECT H38 1 C25 CONECT H39 1 C27 CONECT H40 1 C27 CONECT H41 1 C27 CONECT H42 1 C26 CONECT H43 1 C26 END HET L39 72 HETNAM L39 (3beta,9beta,25R)-3-hydroxy-26-iodocholest-5-ene-16,22- HETNAM 2 L39 dione FORMUL L39 C27 H41 I1 O3 RESIDUE L3A 35 CONECT P 4 C2 C4 O31 O32 CONECT C1 4 C2 C8 H1 H1A CONECT N1 3 C2 HN1 HN1A CONECT C2 4 P C1 N1 H2 CONECT C4 4 P C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 3 C5 O61 O62 CONECT C7 4 C5 H7 H7A H7B CONECT C8 4 C1 C81 C82 H8 CONECT O31 1 P CONECT O32 2 P H19 CONECT O61 2 C6 H20 CONECT O62 1 C6 CONECT C81 4 C8 H81 H81A H81B CONECT C82 4 C8 H82 H82A H82B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H81B 1 C81 CONECT H82 1 C82 CONECT H82A 1 C82 CONECT H82B 1 C82 CONECT H19 1 O32 CONECT H20 1 O61 END HET L3A 35 HETSYN L3A L-LEU-D-ALA PHOSPHINATE PSEUDODIPEPTIDE HETNAM L3A (2R)-3-[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosph HETNAM 2 L3A oryl]-2-methylpropanoic acid FORMUL L3A C9 H20 N1 O4 P1 RESIDUE L3G 79 CONECT C1 3 C2 C3 N1 CONECT C2 3 C1 C4 C5 CONECT C3 3 C1 C6 C7 CONECT N1 2 C1 N2 CONECT C4 3 C2 N2 N3 CONECT C5 3 C2 N4 N5 CONECT C6 3 C3 C8 H6 CONECT C7 3 C3 C9 H7 CONECT N2 3 N1 C4 C10 CONECT N3 2 C4 C11 CONECT N4 2 C5 C11 CONECT N5 3 C5 H5N1 H5N2 CONECT C8 3 C6 C12 O1 CONECT C9 3 C7 C12 H9 CONECT C11 3 N3 N4 H11 CONECT C12 3 C8 C9 N6 CONECT O1 2 C8 C15 CONECT C13 4 C16 O3 H131 H132 CONECT C14 4 C17 O3 H141 H142 CONECT N6 3 C12 C18 HA CONECT C15 4 O1 H151 H152 H153 CONECT C16 4 C13 C19 H161 H162 CONECT C17 4 C14 C19 H171 H172 CONECT C18 3 N6 C20 O2 CONECT C19 4 C16 C17 N7 H19 CONECT C20 3 C18 N8 C21 CONECT O2 1 C18 CONECT N7 3 C19 C22 C23 CONECT N8 3 C20 C24 C25 CONECT C21 3 C20 C26 H21 CONECT C22 4 N7 C27 H221 H222 CONECT C23 4 N7 C28 H231 H232 CONECT C24 3 N8 C26 C29 CONECT C25 4 N8 H251 H252 H253 CONECT C26 3 C21 C24 C30 CONECT C27 4 C22 C10 H271 H272 CONECT C28 4 C23 C10 H281 H282 CONECT C29 3 C24 C31 H29 CONECT C30 3 C26 C32 H30 CONECT C10 4 N2 C27 C28 H10 CONECT C31 3 C29 C32 H31 CONECT C32 3 C30 C31 H32 CONECT O3 2 C13 C14 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 N6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H10 1 C10 CONECT H31 1 C31 CONECT H32 1 C32 END HET L3G 79 HETNAM L3G N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN- HETNAM 2 L3G 4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL HETNAM 3 L3G )-1-METHYL-1H-INDOLE-2-CARBOXAMIDE FORMUL L3G C32 H36 N8 O3 RESIDUE L3L 36 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C5 C6 C7 CONECT C5 3 C2 C4 C8 CONECT C6 3 C3 C4 C9 CONECT C7 3 C4 N16 O18 CONECT C8 3 C5 N17 O19 CONECT C9 4 C6 N16 H9 H17 CONECT C10 4 C12 C14 H10 H10A CONECT C11 4 C13 C14 H11 H11A CONECT C12 4 C10 N15 H12 H12A CONECT C13 4 C11 N15 H13 H13A CONECT C14 4 C10 C11 N16 H14 CONECT N15 3 C12 C13 HN15 CONECT N16 3 C7 C9 C14 CONECT N17 3 C8 HN17 HN1A CONECT O18 1 C7 CONECT O19 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT HN15 1 N15 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H9 1 C9 CONECT H17 1 C9 END HET L3L 36 HETNAM L3L 3-oxo-2-piperidin-4-yl-2,3-dihydro-1H-isoindole-4-carbo HETNAM 2 L3L xamide FORMUL L3L C14 H17 N3 O2 RESIDUE L3O 26 CONECT CZ 4 OZ CA C HZ CONECT OZ 2 CZ HA CONECT CA 4 CZ CB N HB CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N 3 CA HN1 HN2 CONECT C 3 CZ O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HZ 1 CZ CONECT HA 1 OZ CONECT HB 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HN1 1 N CONECT HN2 1 N CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET L3O 26 HETNAM L3O (2S,3S)-3-amino-2-hydroxy-5-methylhexanoic acid FORMUL L3O C7 H15 N1 O3 RESIDUE L3P 153 CONECT C1 4 C2 O1 H12 H11 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H32 H31 CONECT C4 4 C5 O4 H42 H41 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H62 H61 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 P1 CONECT O4 2 C4 P1 CONECT O5 2 C5 H5O CONECT O6 2 C6 P2 CONECT O1P 1 P1 CONECT O2P 1 P1 CONECT O4P 1 P2 CONECT O5P 1 P2 CONECT O6P 2 P2 HOP6 CONECT P1 4 O3 O4 O1P O2P CONECT P2 4 O6 O4P O5P O6P CONECT C11 4 O1 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H143 H142 H141 CONECT C15 4 C13 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H193 H192 H191 CONECT C20 4 C18 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H243 H242 H241 CONECT C25 4 C23 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H293 H292 H291 CONECT C30 4 C28 H303 H302 H301 CONECT C41 4 O2 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H443 H442 H441 CONECT C45 4 C43 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H493 H492 H491 CONECT C50 4 C48 C51 H502 H501 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H543 H542 H541 CONECT C55 4 C53 C56 H552 H551 CONECT C56 4 C55 C57 H562 H561 CONECT C57 4 C56 C58 H572 H571 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H593 H592 H591 CONECT C60 4 C58 H603 H602 H601 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H5O 1 O5 CONECT HOP6 1 O6P CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H13 1 C13 CONECT H143 1 C14 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H43 1 C43 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H493 1 C49 CONECT H492 1 C49 CONECT H491 1 C49 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H53 1 C53 CONECT H543 1 C54 CONECT H542 1 C54 CONECT H541 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H562 1 C56 CONECT H561 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H58 1 C58 CONECT H593 1 C59 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H603 1 C60 CONECT H602 1 C60 CONECT H601 1 C60 END HET L3P 153 HETNAM L3P 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCE HETNAM 2 L3P ROL-1'-PHOSPHATE FORMUL L3P C46 H94 O11 P2 2- RESIDUE L3T 86 CONECT C1 3 N2 C5 C9 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 H9 CONECT C10 3 C4 C11 O12 CONECT C11 3 C10 O13 N24 CONECT O12 1 C10 CONECT O13 1 C11 CONECT N14 2 C32 C33 CONECT N15 3 C16 C25 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 CL23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT CL23 4 C18 HL23 HL2A HL2B CONECT N24 3 C11 C36 HN24 CONECT C25 3 N15 C26 O27 CONECT C26 4 C25 C28 N29 H26 CONECT O27 1 C25 CONECT C28 4 C26 C30 H28 H28A CONECT N29 3 C26 C35 HN29 CONECT C30 3 C28 C31 C34 CONECT C31 3 C30 C32 H31 CONECT C32 3 N14 C31 H32 CONECT C33 3 N14 C34 H33 CONECT C34 3 C30 C33 H34 CONECT C35 3 N29 C36 O37 CONECT C36 4 N24 C35 C38 H36 CONECT O37 1 C35 CONECT C38 4 C36 C39 H38 H38A CONECT C39 3 C38 N40 O41 CONECT N40 3 C39 C42 HN40 CONECT O41 1 C39 CONECT C42 4 N40 C43 H42 H42A CONECT C43 4 C42 C44 C45 C46 CONECT C44 4 C43 H44 H44A H44B CONECT C45 4 C43 H45 H45A H45B CONECT C46 4 C43 H46 H46A H46B CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HL23 1 CL23 CONECT HL2A 1 CL23 CONECT HL2B 1 CL23 CONECT HN24 1 N24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN29 1 N29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN40 1 N40 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT HN2 1 N2 END HET L3T 86 HETNAM L3T N-(2,2-dimethylpropyl)-N~2~-[1H-indol-3-yl(oxo)acetyl]- HETNAM 2 L3T L-asparaginyl-N-(2-methylbenzyl)-3-pyridin-4-yl-L-alani HETNAM 3 L3T namide FORMUL L3T C35 H40 N6 O5 RESIDUE L41 55 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 O6 CONECT C3 3 C1 C7 O8 CONECT C4 4 C1 C9 H4 H4A CONECT C5 3 C2 C10 H5 CONECT O6 2 C2 C11 CONECT C7 3 C3 C10 C12 CONECT O8 2 C3 HO8 CONECT C9 4 C4 C13 H9 H9A CONECT C10 3 C5 C7 H10 CONECT C11 4 O6 C14 H11 H11A CONECT C12 3 C7 C15 O16 CONECT C13 4 C9 H13 H13A H13B CONECT C14 4 C11 C17 H14 H14A CONECT C15 4 C12 H15 H15A H15B CONECT O16 1 C12 CONECT C17 4 C14 O18 H17 H17A CONECT O18 2 C17 C19 CONECT C19 3 O18 C20 C21 CONECT C20 3 C19 C22 H20 CONECT C21 3 C19 C23 H21 CONECT C22 3 C20 C24 H22 CONECT C23 3 C21 C24 H23 CONECT C24 3 C22 C23 O25 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H26 H26A CONECT C27 3 C26 O28 O29 CONECT O28 2 C27 HO28 CONECT O29 1 C27 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO28 1 O28 END HET L41 55 HETNAM L41 {4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]pheno HETNAM 2 L41 xy}acetic acid FORMUL L41 C22 H26 O7 RESIDUE L42 51 CONECT OBM 2 CBE HBM CONECT CBE 4 OBM CBF OBQ HBE CONECT CBF 4 CBE NBN CBG HBF CONECT NBN 3 CBF CBK HBN CONECT CBK 3 NBN CBL OBS CONECT CBL 4 CBK HBL1 HBL2 HBL3 CONECT OBS 1 CBK CONECT OBQ 2 CBE CBI CONECT CBI 4 OBQ CBJ CBH HBI CONECT CBJ 4 CBI OBR HBJ1 HBJ2 CONECT OBR 2 CBJ HBR CONECT CBH 4 CBI OBP CBG HBH CONECT OBP 2 CBH SBW CONECT SBW 4 OBP OBV OBU OBT CONECT OBV 1 SBW CONECT OBU 2 SBW HBU CONECT OBT 1 SBW CONECT CBG 4 CBF CBH OBO HBG CONECT OBO 2 CBG CBX CONECT CBX 4 OBO OCH CBY HBX CONECT OCH 2 CBX CCD CONECT CCD 3 OCH CCE CCC CONECT CCE 3 CCD OCG OCF CONECT OCG 2 CCE HCG CONECT OCF 1 CCE CONECT CCC 3 CCD CCA HCC CONECT CCA 4 CCC OCB CBY HCA CONECT OCB 2 CCA HCB CONECT CBY 4 CBX CCA OBZ HBY CONECT OBZ 2 CBY HBZ CONECT HBM 1 OBM CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBN 1 NBN CONECT HBG 1 CBG CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBL3 1 CBL CONECT HBI 1 CBI CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBH 1 CBH CONECT HBR 1 OBR CONECT HBU 1 OBU CONECT HBX 1 CBX CONECT HBY 1 CBY CONECT HCC 1 CCC CONECT HCG 1 OCG CONECT HCA 1 CCA CONECT HCB 1 OCB CONECT HBZ 1 OBZ END HET L42 51 HETNAM L42 2-(acetylamino)-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex- HETNAM 2 L42 4-enopyranuronosyl)-4-O-sulfo-beta-D-galactopyranose FORMUL L42 C14 H21 N1 O14 S1 RESIDUE L44 120 CONECT C1 4 O1 C2 H1 H2 CONECT O1 2 C1 H3 CONECT C2 4 C1 O2 C3 H4 CONECT O2 2 C2 C18 CONECT C3 4 C2 O3 H5 H6 CONECT O3 2 C3 C4 CONECT C4 3 O3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H9 H10 CONECT C6 4 C5 C7 H11 H12 CONECT C7 4 C6 C8 H13 H14 CONECT C8 4 C7 C9 H15 H16 CONECT C9 4 C8 C10 H17 H18 CONECT C10 4 C9 C11 H19 H20 CONECT C11 4 C10 C12 H21 H22 CONECT C12 4 C11 C13 H23 H24 CONECT C13 4 C12 C14 H25 H26 CONECT C14 4 C13 C15 H27 H28 CONECT C15 4 C14 C16 H29 H30 CONECT C16 4 C15 C17 H31 H32 CONECT C17 4 C16 H33 H34 H35 CONECT C18 3 O2 O18 C19 CONECT O18 1 C18 CONECT C19 4 C18 C20 H36 H37 CONECT C20 4 C19 C21 H38 H39 CONECT C21 4 C20 C22 H40 H41 CONECT C22 4 C21 C23 H42 H43 CONECT C23 4 C22 C24 H44 H45 CONECT C24 4 C23 C25 H46 H47 CONECT C25 4 C24 C26 H48 H49 CONECT C26 4 C25 C27 H50 H51 CONECT C27 4 C26 C28 H52 H53 CONECT C28 4 C27 C29 H54 H55 CONECT C29 4 C28 C30 H56 H57 CONECT C30 4 C29 C31 H58 H59 CONECT C31 4 C30 C32 H60 H61 CONECT C32 4 C31 C33 H62 H63 CONECT C33 4 C32 C34 H64 H65 CONECT C34 4 C33 C35 H66 H67 CONECT C35 4 C34 C36 H68 H69 CONECT C36 4 C35 C37 H70 H71 CONECT C37 4 C36 C38 H72 H73 CONECT C38 4 C37 C39 H74 H75 CONECT C39 4 C38 H76 H77 H78 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 O1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C17 CONECT H34 1 C17 CONECT H35 1 C17 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C20 CONECT H39 1 C20 CONECT H40 1 C21 CONECT H41 1 C21 CONECT H42 1 C22 CONECT H43 1 C22 CONECT H44 1 C23 CONECT H45 1 C23 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C25 CONECT H49 1 C25 CONECT H50 1 C26 CONECT H51 1 C26 CONECT H52 1 C27 CONECT H53 1 C27 CONECT H54 1 C28 CONECT H55 1 C28 CONECT H56 1 C29 CONECT H57 1 C29 CONECT H58 1 C30 CONECT H59 1 C30 CONECT H60 1 C31 CONECT H61 1 C31 CONECT H62 1 C32 CONECT H63 1 C32 CONECT H64 1 C33 CONECT H65 1 C33 CONECT H66 1 C34 CONECT H67 1 C34 CONECT H68 1 C35 CONECT H69 1 C35 CONECT H70 1 C36 CONECT H71 1 C36 CONECT H72 1 C37 CONECT H73 1 C37 CONECT H74 1 C38 CONECT H75 1 C38 CONECT H76 1 C39 CONECT H77 1 C39 CONECT H78 1 C39 END HET L44 120 HETNAM L44 (2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl docosano HETNAM 2 L44 ate FORMUL L44 C39 H76 O5 RESIDUE L46 31 CONECT C4 3 C3 C5 C27 CONECT C3 3 C4 C7 C2 CONECT C7 3 C3 C8 N6 CONECT C5 3 C4 C26 N6 CONECT C27 3 C4 C29 O28 CONECT C8 3 C7 N10 O9 CONECT C26 4 C5 H1 H2 H3 CONECT C29 4 C27 H4 H5 H6 CONECT C1 4 C2 H7 H8 H9 CONECT C2 4 C3 C1 H10 H11 CONECT N6 3 C7 C5 H12 CONECT N10 3 C8 C6 H13 CONECT O28 1 C27 CONECT O9 1 C8 CONECT C6 4 N10 H14 H15 H16 CONECT H1 1 C26 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C29 CONECT H5 1 C29 CONECT H6 1 C29 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H12 1 N6 CONECT H13 1 N10 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C6 END HET L46 31 HETNAM L46 4-acetyl-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide FORMUL L46 C11 H16 N2 O2 RESIDUE L47 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 CL35 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 3 C3 N12 C15 CONECT N12 2 C11 N13 CONECT N13 3 N12 C14 C20 CONECT C14 4 N13 C15 C18 H14 CONECT C15 4 C11 C14 H151 H152 CONECT C18 3 C14 C26 C30 CONECT C20 3 N13 C21 O25 CONECT C21 4 C20 H211 H212 H213 CONECT O25 1 C20 CONECT C26 3 C18 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O36 CONECT C30 3 C18 C29 H30 CONECT CL35 1 C4 CONECT O36 2 C29 H36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H36 1 O36 END HET L47 37 HETNAM L47 3-[(5S)-1-ACETYL-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRA HETNAM 2 L47 ZOL-5-YL]PHENOL FORMUL L47 C17 H15 Cl1 N2 O2 RESIDUE L4C 34 CONECT O17 2 C9 H17 CONECT C9 3 O17 O16 C10 CONECT O16 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C8 H111 H112 CONECT C8 3 C11 C12 N1 CONECT C12 3 C8 O19 O18 CONECT O19 1 C12 CONECT O18 2 C12 H18 CONECT N1 2 C8 O13 CONECT O13 2 N1 C5 CONECT C5 4 O13 C3 H5C1 H5C2 CONECT C3 4 C5 N2 C4 H3 CONECT N2 3 C3 C6 H2 CONECT C6 3 N2 C7 O15 CONECT C7 4 C6 H7C1 H7C2 H7C3 CONECT O15 1 C6 CONECT C4 3 C3 O14 OXT CONECT O14 1 C4 CONECT OXT 2 C4 HOT CONECT H17 1 O17 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 O18 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3 1 C3 CONECT H2 1 N2 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT HOT 1 OXT END HET L4C 34 HETSYN L4C LACTIVICIN HETNAM L4C (2E)-2-{[(2S)-2-(ACETYLAMINO)-2-CARBOXYETHOXY]IMINO}PEN HETNAM 2 L4C TANEDIOIC ACID FORMUL L4C C10 H14 N2 O8 RESIDUE L4D 45 CONECT CAK 3 CAG CAW H1 CONECT CAG 3 CAK CAE H2 CONECT CAE 3 CAG CAI H3 CONECT CAI 3 CAE NAS H4 CONECT NAS 3 FE CAI CAW CONECT CAW 3 CAK NAS CAQ CONECT CAQ 4 CAW N H5 H6 CONECT N 4 FE CAQ CA CAM CONECT CA 4 N C H7 H8 CONECT C 3 CA OAE O CONECT OAE 2 FE C CONECT O 1 C CONECT CAM 4 N CAN H9 H10 CONECT CAN 4 CAM NAZ H11 H12 CONECT NAZ 4 FE CAN CAP CAR CONECT CAP 4 NAZ H13 H14 H15 CONECT CAR 4 NAZ CAX H16 H17 CONECT CAX 3 CAR CAL NAT CONECT CAL 3 CAX CAH H18 CONECT CAH 3 CAL CAF H19 CONECT CAF 3 CAH CAJ H20 CONECT CAJ 3 CAF NAT H21 CONECT NAT 3 FE CAX CAJ CONECT H1 1 CAK CONECT H2 1 CAG CONECT H3 1 CAE CONECT H4 1 CAI CONECT H5 1 CAQ CONECT H6 1 CAQ CONECT H7 1 CA CONECT H8 1 CA CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAP CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 CAR CONECT H17 1 CAR CONECT H18 1 CAL CONECT H19 1 CAH CONECT H20 1 CAF CONECT H21 1 CAJ END HET L4D 45 HETSYN L4D {N,N'-Bis(2-pyridylmethyl)-N-carboxymethyl-N'-methyl}ir HETSYN 2 L4D on(2+) HETNAM L4D {(S)-N-(2-{methyl[(pyridin-2-yl-kappaN)methyl]amino-kap HETNAM 2 L4D paN}ethyl)-N-[(pyridin-2-yl-kappaN)methyl]glycinato-kap HETNAM 3 L4D pa~2~N,O}iron(2+) FORMUL L4D C17 H21 Fe1 N4 O2 2+ RESIDUE L4G 68 CONECT C5 3 C10 C2 C11 CONECT C6 3 C2 C12 H6 CONECT C7 3 C13 C3 C12 CONECT C8 3 C3 C14 H8 CONECT C10 3 C5 C17 H10 CONECT C13 3 C7 C19 H13 CONECT C15 3 C20 C9 H15 CONECT C17 3 C10 C22 H17 CONECT C20 3 C15 C24 H20 CONECT C21 3 C24 C16 H21 CONECT C22 3 C17 C18 S25 CONECT C24 3 C20 C21 O26 CONECT C1 3 C2 C3 O4 CONECT C2 3 C5 C6 C1 CONECT C3 3 C7 C8 C1 CONECT O4 2 C1 C9 CONECT C9 3 C15 O4 C16 CONECT C11 3 C5 C18 H11 CONECT C12 3 C6 C7 H12 CONECT C14 3 C8 C19 H14 CONECT C16 3 C21 C9 H16 CONECT C18 3 C22 C11 H18 CONECT C19 3 C13 C14 O23 CONECT O23 2 C19 H23 CONECT S25 4 C22 C27 O28 O29 CONECT O26 2 C24 C30 CONECT C27 4 S25 H271 H272 H273 CONECT O28 1 S25 CONECT O29 1 S25 CONECT C30 4 O26 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 C35 H331 H332 CONECT C34 4 N32 C36 H341 H342 CONECT C35 4 C33 C37 H351 H352 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C35 C36 H371 H372 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H23 1 O23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 END HET L4G 68 HETNAM L4G 6-(4-METHYLSULFONYL-PHENYL)-5-[4-(2-PIPERIDIN-1-YLETHOX HETNAM 2 L4G Y)PHENOXY]NAPHTHALEN-2-OL FORMUL L4G C30 H31 N1 O5 S1 RESIDUE L4P 150 CONECT C1 4 C2 O1 H12 H11 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H32 H31 CONECT C4 4 C5 O4 H42 H41 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H62 H61 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 P1 CONECT O4 2 C4 P1 CONECT O5 2 C5 H5O CONECT O6 2 C6 H6O CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT P1 4 O3 O4 O1P O2P CONECT C11 4 O1 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H143 H142 H141 CONECT C15 4 C13 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H193 H192 H191 CONECT C20 4 C18 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H243 H242 H241 CONECT C25 4 C23 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H293 H292 H291 CONECT C30 4 C28 H303 H302 H301 CONECT C41 4 O2 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H443 H442 H441 CONECT C45 4 C43 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H493 H492 H491 CONECT C50 4 C48 C51 H502 H501 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 H522 H521 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H543 H542 H541 CONECT C55 4 C53 C56 H552 H551 CONECT C56 4 C55 C57 H562 H561 CONECT C57 4 C56 C58 H572 H571 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H593 H592 H591 CONECT C60 4 C58 H603 H602 H601 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H5O 1 O5 CONECT H6O 1 O6 CONECT HOP2 1 O2P CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H13 1 C13 CONECT H143 1 C14 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H193 1 C19 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H43 1 C43 CONECT H443 1 C44 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H493 1 C49 CONECT H492 1 C49 CONECT H491 1 C49 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H53 1 C53 CONECT H543 1 C54 CONECT H542 1 C54 CONECT H541 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H562 1 C56 CONECT H561 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H58 1 C58 CONECT H593 1 C59 CONECT H592 1 C59 CONECT H591 1 C59 CONECT H603 1 C60 CONECT H602 1 C60 CONECT H601 1 C60 END HET L4P 150 HETSYN L4P 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCE HETSYN 2 L4P ROL HETNAM L4P 3-[GLYCEROLYLPHOSPHONYL]-[1,2-DI-PHYTANYL]GLYCEROL FORMUL L4P C46 H95 O8 P1 RESIDUE L4T 106 CONECT C25 3 O26 O27 N24 CONECT O26 1 C25 CONECT O27 2 C25 C28 CONECT C28 4 O27 C29 C32 H26 CONECT C29 4 C28 C30 H27 H28 CONECT C30 4 C29 C31 H29 H30 CONECT C31 4 C30 C32 H31 H32 CONECT C32 4 C28 C31 H33 H34 CONECT N24 3 C25 C19 H25 CONECT C19 4 N24 C20 C17 H15 CONECT C20 4 C19 C21 C22 C23 CONECT C21 4 C20 H16 H17 H18 CONECT C22 4 C20 H19 H20 H21 CONECT C23 4 C20 H22 H23 H24 CONECT C17 3 C19 O18 N16 CONECT O18 1 C17 CONECT C10 3 O11 C12 N9 CONECT O11 1 C10 CONECT C12 4 C10 C13 N16 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 O33 H12 CONECT C15 4 C14 N16 H13 H14 CONECT N16 3 C17 C12 C15 CONECT O33 2 C14 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 C47 CONECT N37 2 C36 C38 CONECT C38 3 N37 C39 C43 CONECT C39 3 C34 C38 C40 CONECT C40 3 C39 C41 H36 CONECT C41 3 C40 C42 H37 CONECT C42 3 C41 C43 O45 CONECT C43 3 C38 C42 BR44 CONECT BR44 1 C43 CONECT O45 2 C42 C46 CONECT C46 4 O45 H38 H39 H40 CONECT C47 3 C36 C48 N51 CONECT C48 3 C47 S49 H41 CONECT S49 2 C48 C50 CONECT C50 3 S49 N51 N52 CONECT N51 2 C47 C50 CONECT N52 3 C50 C53 H42 CONECT C53 3 N52 O54 C55 CONECT O54 1 C53 CONECT C55 4 C53 C56 C57 H43 CONECT C56 4 C55 H44 H45 H46 CONECT C57 4 C55 H47 H48 H49 CONECT N9 3 C10 C4 H8 CONECT C4 4 N9 C6 C5 C2 CONECT C6 4 C4 C5 C7 H4 CONECT C5 4 C4 C6 H2 H3 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 H6 H7 CONECT C2 3 C4 O3 O1 CONECT O3 1 C2 CONECT O1 2 C2 H1 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 C32 CONECT H34 1 C32 CONECT H25 1 N24 CONECT H15 1 C19 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H35 1 C35 CONECT H36 1 C40 CONECT H37 1 C41 CONECT H38 1 C46 CONECT H39 1 C46 CONECT H40 1 C46 CONECT H41 1 C48 CONECT H42 1 N52 CONECT H43 1 C55 CONECT H44 1 C56 CONECT H45 1 C56 CONECT H46 1 C56 CONECT H47 1 C57 CONECT H48 1 C57 CONECT H49 1 C57 CONECT H8 1 N9 CONECT H4 1 C6 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H1 1 O1 END HET L4T 106 HETNAM L4T N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[( HETNAM 2 L4T 8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-t HETNAM 3 L4T hiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-e HETNAM 4 L4T thenylcyclopropyl]-L-prolinamide FORMUL L4T C40 H49 Br1 N6 O9 S1 RESIDUE L4V 46 CONECT C1 3 C2 O2 N CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C18 4 N H181 H182 H183 CONECT O2 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT C17 4 C16 N H171 H172 CONECT O5 1 C9 CONECT N 3 C1 C18 C17 CONECT H4 1 C4 CONECT H3 1 O3 CONECT HA 1 O4 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET L4V 46 HETNAM L4V 13-Chloro-14,16-dihydroxy-2-methyl-2,3,4,5,9,10-hexahyd HETNAM 2 L4V robenz[c][1]azacyclotetradecine-1,11(8H,12H)-dione FORMUL L4V C18 H22 Cl1 N1 O4 RESIDUE L51 69 CONECT CBJ 3 CAT CBI CBF CONECT CAT 3 CBJ CBB HAT CONECT CBB 3 CAT NAE CAN CONECT NAE 3 CBB HNAE HNAA CONECT CAN 3 CBB CAQ HAN CONECT CAQ 3 CAN CBI HAQ CONECT CBI 3 CBJ CAQ NAU CONECT NAU 2 CBI CAH CONECT CAH 3 NAU CAM HAH CONECT CAM 3 CAH CBF HAM CONECT CBF 3 CBJ CAM NAY CONECT NAY 3 CBF CBD HNAY CONECT CBD 3 NAY CAR CAJ CONECT CAR 3 CBD CBC HAR CONECT CAJ 3 CBD CAG HAJ CONECT CAG 3 CAJ CAI HAG CONECT CAI 3 CAG CBC HAI CONECT CBC 3 CAR CAI NAW CONECT NAW 3 CBC CAZ HNAW CONECT CAZ 3 NAW OAF NAX CONECT OAF 1 CAZ CONECT NAX 3 CAZ CBH HNAX CONECT CBH 3 NAX CAS NBK CONECT CAS 3 CBH CBG HAS CONECT CBG 3 CAS CBL NAV CONECT CBL 4 CBG CAC CAD CAB CONECT CAC 4 CBL HAC HACA HACB CONECT CAD 4 CBL HAD HADA HADB CONECT CAB 4 CBL HAB HABA HABB CONECT NAV 2 CBG NBK CONECT NBK 3 CBH NAV CBE CONECT CBE 3 NBK CAO CAP CONECT CAO 3 CBE CAK HAO CONECT CAK 3 CAO CBA HAK CONECT CBA 3 CAK CAA CAL CONECT CAA 4 CBA HAA HAAA HAAB CONECT CAL 3 CBA CAP HAL CONECT CAP 3 CBE CAL HAP CONECT HAT 1 CAT CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAH 1 CAH CONECT HAM 1 CAM CONECT HNAY 1 NAY CONECT HAR 1 CAR CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HNAW 1 NAW CONECT HNAX 1 NAX CONECT HAS 1 CAS CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAL 1 CAL CONECT HAP 1 CAP END HET L51 69 HETNAM L51 1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-but HETNAM 2 L51 yl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL L51 C30 H31 N7 O1 RESIDUE L52 43 CONECT O2 1 C19 CONECT C19 3 O2 N2 C18 CONECT N2 3 C19 O3 H12 CONECT O3 2 N2 H13 CONECT C18 4 C19 C20 N1 H1 CONECT C20 4 C18 N3 H15 H14 CONECT N3 3 C20 H16 H17 CONECT N1 3 C18 C1 H2 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H6 CONECT C6 3 C7 C5 H5 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT C8 2 C5 C9 CONECT C9 2 C8 C10 CONECT C10 2 C9 C11 CONECT C11 2 C10 C12 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H11 CONECT C16 3 C17 C15 H10 CONECT C15 3 C16 C14 H9 CONECT C14 3 C15 C13 H8 CONECT C13 3 C12 C14 H7 CONECT H12 1 N2 CONECT H13 1 O3 CONECT H1 1 C18 CONECT H15 1 C20 CONECT H14 1 C20 CONECT H16 1 N3 CONECT H17 1 N3 CONECT H2 1 N1 CONECT H6 1 C7 CONECT H5 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H11 1 C17 CONECT H10 1 C16 CONECT H9 1 C15 CONECT H8 1 C14 CONECT H7 1 C13 END HET L52 43 HETNAM L52 N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4 HETNAM 2 L52 -phenylbuta-1,3-diyn-1-yl)benzamide FORMUL L52 C20 H17 N3 O3 RESIDUE L53 45 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 2 C02 O04 CONECT O04 1 N03 CONECT C05 4 C02 N06 C26 H05 CONECT N06 3 C05 C07 HN06 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C25 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C24 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 2 C14 C16 CONECT C16 2 C15 C17 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 HN21 HN2A CONECT C22 3 C20 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C24 3 C12 C25 H24 CONECT C25 3 C09 C24 H25 CONECT C26 4 C05 O27 C28 H26 CONECT O27 2 C26 HO27 CONECT C28 4 C26 H28 H28A H28B CONECT H05 1 C05 CONECT HN06 1 N06 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HO27 1 O27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET L53 45 HETNAM L53 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-3-hy HETNAM 2 L53 droxy-1-nitroso-1-oxobutan-2-yl]benzamide FORMUL L53 C21 H17 N3 O4 RESIDUE L58 41 CONECT O2 1 C15 CONECT C15 3 O2 N2 C14 CONECT N2 3 C15 O3 H12 CONECT O3 2 N2 H13 CONECT C14 4 C15 C16 N1 H1 CONECT C16 4 C14 O4 C17 H2 CONECT O4 2 C16 H17 CONECT C17 4 C16 H15 H14 H16 CONECT N1 3 C14 C1 H3 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H4 CONECT C8 3 C5 C13 C9 CONECT C13 3 C8 C12 H11 CONECT C12 3 C13 C11 H10 CONECT C11 3 C12 BR C10 CONECT BR 1 C11 CONECT C10 3 C11 C9 H9 CONECT C9 3 C8 C10 H8 CONECT H12 1 N2 CONECT H13 1 O3 CONECT H1 1 C14 CONECT H2 1 C16 CONECT H17 1 O4 CONECT H15 1 C17 CONECT H14 1 C17 CONECT H16 1 C17 CONECT H3 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C4 CONECT H4 1 C3 CONECT H11 1 C13 CONECT H10 1 C12 CONECT H9 1 C10 CONECT H8 1 C9 END HET L58 41 HETNAM L58 4'-bromo-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobut HETNAM 2 L58 an-2-yl]biphenyl-4-carboxamide FORMUL L58 C17 H17 Br1 N2 O4 RESIDUE L59 43 CONECT O2 1 C17 CONECT C17 3 O2 N2 C16 CONECT N2 3 C17 O3 H13 CONECT O3 2 N2 H14 CONECT C16 4 C17 C18 N1 H1 CONECT C18 4 C16 O4 C19 H2 CONECT O4 2 C18 H18 CONECT C19 4 C18 H17 H16 H15 CONECT N1 3 C16 C1 H3 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H4 CONECT C8 2 C5 C9 CONECT C9 2 C8 C10 CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H12 CONECT C14 3 C15 C13 H11 CONECT C13 3 C14 C12 H10 CONECT C12 3 C13 C11 H9 CONECT C11 3 C10 C12 H8 CONECT H13 1 N2 CONECT H14 1 O3 CONECT H1 1 C16 CONECT H2 1 C18 CONECT H18 1 O4 CONECT H17 1 C19 CONECT H16 1 C19 CONECT H15 1 C19 CONECT H3 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C4 CONECT H4 1 C3 CONECT H12 1 C15 CONECT H11 1 C14 CONECT H10 1 C13 CONECT H9 1 C12 CONECT H8 1 C11 END HET L59 43 HETNAM L59 N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]- HETNAM 2 L59 4-(phenylethynyl)benzamide FORMUL L59 C19 H18 N2 O4 RESIDUE L5G 46 CONECT N1 2 C7 N2 CONECT N3 2 C10 N4 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 3 N1 C4 C8 CONECT C8 3 C7 C9 H8 CONECT C10 3 N3 N2 C9 CONECT C13 3 C16 C14 O1 CONECT C15 3 N5 C14 H15 CONECT C17 3 C18 C16 N5 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C16 H21 CONECT C22 4 O2 H22 H22A H22B CONECT O2 2 C22 C19 CONECT C19 3 C20 O2 C18 CONECT C18 3 C17 C19 H18 CONECT C16 3 C13 C17 C21 CONECT N5 2 C15 C17 CONECT C14 3 C13 C15 H14 CONECT O1 2 C13 C12 CONECT C12 4 O1 C11 H12 H12A CONECT C11 3 C12 N2 N4 CONECT N2 3 N1 C10 C11 CONECT N4 2 N3 C11 CONECT C9 3 C8 C10 H9 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET L5G 46 HETNAM L5G 7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3 HETNAM 2 L5G -yl)methoxy]quinoline FORMUL L5G C22 H17 N5 O2 RESIDUE L5P 46 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C1 H4 CONECT CB 4 CA CG H5 H6 CONECT CG 4 CB CD H7 H8 CONECT CD 4 CG CE H9 H10 CONECT CE 4 CD NZ H11 H12 CONECT NZ 3 CE C2 H13 CONECT C1 3 CA O OXT CONECT O 1 C1 CONECT O4 1 C3 CONECT C3 3 O4 C2 C5 CONECT C2 4 NZ C3 H16 H17 CONECT C5 4 C3 O13 C6 H18 CONECT O13 2 C5 H19 CONECT C6 4 C5 O14 C7 H20 CONECT O14 2 C6 H21 CONECT C7 4 C6 O8 H22 H23 CONECT O8 2 C7 P9 CONECT P9 4 O8 O12 O11 O10 CONECT O12 2 P9 H24 CONECT O11 1 P9 CONECT O10 2 P9 H25 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CG CONECT H9 1 CD CONECT H10 1 CD CONECT H11 1 CE CONECT H12 1 CE CONECT H13 1 NZ CONECT OXT 2 C1 HXT CONECT H16 1 C2 CONECT H17 1 C2 CONECT H18 1 C5 CONECT H19 1 O13 CONECT H20 1 C6 CONECT H21 1 O14 CONECT H22 1 C7 CONECT H23 1 C7 CONECT H24 1 O12 CONECT H25 1 O10 CONECT HXT 1 OXT END HET L5P 46 HETNAM L5P (2S)-2-azanyl-6-[[(3R,4R)-3,4-bis(oxidanyl)-2-oxidanyli HETNAM 2 L5P dene-5-phosphonooxy-pentyl]amino]hexanoic acid FORMUL L5P C11 H23 N2 O9 P1 RESIDUE L5S 32 CONECT CAS 3 CAJ CAU CAO CONECT CAJ 3 CAS CAP HAJ CONECT CAP 3 CAJ S HAP CONECT CAU 3 CAS NAV S CONECT NAV 3 CAU CAR CAT CONECT CAR 3 NAV CAA NAM CONECT CAA 4 CAR HAA1 HAA2 HAA3 CONECT NAM 2 CAR NAN CONECT NAN 2 NAM CAT CONECT CAT 3 NAV NAN CAK CONECT CAK 4 CAT NAL HAK1 HAK2 CONECT NAL 2 CAK CAO CONECT CAO 3 CAS NAL CAQ CONECT CAQ 3 CAO CAF CAG CONECT CAF 3 CAQ CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAQ CAE HAG CONECT S 2 CAP CAU CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE END HET L5S 32 HETNAM L5S 13-methyl-7-phenyl-3-thia-1,8,11,12-tetraazatricyclo tr HETNAM 2 L5S ideca-2(6),4,7,10,12-pentaene FORMUL L5S C15 H12 N4 S1 RESIDUE L5T 106 CONECT C25 3 O26 O27 N24 CONECT O26 1 C25 CONECT O27 2 C25 C28 CONECT C28 4 O27 C29 C32 H26 CONECT C29 4 C28 C30 H27 H28 CONECT C30 4 C29 C31 H29 H30 CONECT C31 4 C30 C32 H31 H32 CONECT C32 4 C28 C31 H33 H34 CONECT N24 3 C25 C19 H25 CONECT C19 4 N24 C20 C17 H15 CONECT C20 4 C19 C21 C22 C23 CONECT C21 4 C20 H16 H17 H18 CONECT C22 4 C20 H19 H20 H21 CONECT C23 4 C20 H22 H23 H24 CONECT C17 3 C19 O18 N16 CONECT O18 1 C17 CONECT C10 3 O11 C12 N9 CONECT O11 1 C10 CONECT C12 4 C10 C13 N16 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 O33 H12 CONECT C15 4 C14 N16 H13 H14 CONECT N16 3 C17 C12 C15 CONECT O33 2 C14 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 C47 CONECT N37 2 C36 C38 CONECT C38 3 N37 C39 C43 CONECT C39 3 C34 C38 C40 CONECT C40 3 C39 C41 H36 CONECT C41 3 C40 C42 H37 CONECT C42 3 C41 C43 O45 CONECT C43 3 C38 C42 H38 CONECT O45 2 C42 C46 CONECT C46 4 O45 H39 H40 H41 CONECT C47 3 C36 C48 N51 CONECT C48 3 C47 S49 H42 CONECT S49 2 C48 C50 CONECT C50 3 S49 N51 N52 CONECT N51 2 C47 C50 CONECT N52 3 C50 C53 H43 CONECT C53 3 N52 O54 C55 CONECT O54 1 C53 CONECT C55 4 C53 C56 C57 H44 CONECT C56 4 C55 H45 H46 H47 CONECT C57 4 C55 H48 H49 H50 CONECT N9 3 C10 C4 H8 CONECT C4 4 N9 C6 C5 C2 CONECT C6 4 C4 C5 C7 H4 CONECT C5 4 C4 C6 H2 H3 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 H6 H7 CONECT C2 3 C4 O1 O3 CONECT O1 1 C2 CONECT O3 2 C2 H1 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 C32 CONECT H34 1 C32 CONECT H25 1 N24 CONECT H15 1 C19 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H35 1 C35 CONECT H36 1 C40 CONECT H37 1 C41 CONECT H38 1 C43 CONECT H39 1 C46 CONECT H40 1 C46 CONECT H41 1 C46 CONECT H42 1 C48 CONECT H43 1 N52 CONECT H44 1 C55 CONECT H45 1 C56 CONECT H46 1 C56 CONECT H47 1 C56 CONECT H48 1 C57 CONECT H49 1 C57 CONECT H50 1 C57 CONECT H8 1 N9 CONECT H4 1 C6 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H1 1 O3 END HET L5T 106 HETNAM L5T N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[( HETNAM 2 L5T 1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2- HETNAM 3 L5T {2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin HETNAM 4 L5T -4-yl)oxy]-L-prolinamide FORMUL L5T C40 H50 N6 O9 S1 RESIDUE L5V 16 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 N7 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 N7 C8 CONECT N7 2 C2 C6 CONECT C8 3 C6 N9 N12 CONECT N9 2 C8 N10 CONECT N10 3 N9 C11 H10 CONECT C11 3 N10 N12 H11 CONECT N12 2 C8 C11 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 N10 CONECT H11 1 C11 END HET L5V 16 HETNAM L5V 2-chloranyl-6-(1H-1,2,4-triazol-3-yl)pyrazine FORMUL L5V C6 H4 Cl1 N5 RESIDUE L5Y 35 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 C15 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 C11 CONECT C10 3 C5 C9 H10 CONECT C11 4 C9 F12 F13 F14 CONECT F12 1 C11 CONECT F13 1 C11 CONECT F14 1 C11 CONECT C15 3 C7 N16 C23 CONECT N16 2 C15 N17 CONECT N17 3 N16 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C15 C18 C22 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET L5Y 35 HETNAM L5Y 2-{[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluorometh HETNAM 2 L5Y yl)pyridin-4-yl]amino}ethanol FORMUL L5Y C14 H12 F3 N5 O1 RESIDUE L5Z 45 CONECT N01 2 C02 C05 CONECT C02 3 N01 N03 H02 CONECT N03 3 C02 C04 C12 CONECT C04 3 N03 C05 H04 CONECT C05 3 N01 C04 H05 CONECT C1' 3 C2' C24 C6' CONECT N11 2 C12 C16 CONECT C12 3 N03 N11 N13 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 C17 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C21 HN19 CONECT C2' 3 C1' C3' H2' CONECT C21 4 N19 C22 C23 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C21 C22 C24 H23 CONECT C24 4 C1' C23 H24 H24A CONECT C3' 3 C2' C4' F7' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT F7' 1 C3' CONECT H02 1 C02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN19 1 N19 CONECT H2' 1 C2' CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET L5Z 45 HETNAM L5Z (1R,2R)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)py HETNAM 2 L5Z rimidin-4-yl]ethyl}cyclopropanamine FORMUL L5Z C19 H20 F1 N5 RESIDUE L61 37 CONECT O1 1 C2 CONECT C2 3 O1 C3 HC2 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 N1 C10 H4 CONECT N1 3 C4 C5 H1 CONECT C5 3 N1 O3 O2 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 H61C H62C CONECT O2 1 C5 CONECT C10 3 C4 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H81C H82C H83C CONECT C9 4 C7 H91C H92C H93C CONECT HC2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 C4 CONECT H1 1 N1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H7 1 C7 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 END HET L61 37 HETNAM L61 2-methylpropyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl] HETNAM 2 L61 carbamate FORMUL L61 C14 H19 N1 O3 RESIDUE L62 38 CONECT O2 1 C5 CONECT C5 3 O2 O3 N1 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 C10 H6 CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C6 C9 H101 H102 CONECT N1 3 C5 C4 H1 CONECT C4 4 N1 C3 C11 H4 CONECT C3 4 C4 C2 H31C H32C CONECT C2 3 C3 O1 HXT CONECT O1 1 C2 CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H1 1 N1 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H4 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HXT 1 C2 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET L62 38 HETNAM L62 cyclopentyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]car HETNAM 2 L62 bamate FORMUL L62 C15 H19 N1 O3 RESIDUE L63 41 CONECT O2 1 C15 CONECT C15 3 O2 N2 C14 CONECT N2 3 C15 O3 H13 CONECT O3 2 N2 H14 CONECT C14 4 C15 C16 N1 H1 CONECT C16 4 C14 O4 C17 H2 CONECT O4 2 C16 H18 CONECT C17 4 C16 H17 H16 H15 CONECT N1 3 C14 C1 H3 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H4 CONECT C8 3 C5 C13 C9 CONECT C13 3 C8 C12 H12 CONECT C12 3 C13 C11 H11 CONECT C11 3 C12 C10 H10 CONECT C10 3 C11 C9 H9 CONECT C9 3 C8 C10 H8 CONECT H13 1 N2 CONECT H14 1 O3 CONECT H1 1 C14 CONECT H2 1 C16 CONECT H18 1 O4 CONECT H17 1 C17 CONECT H16 1 C17 CONECT H15 1 C17 CONECT H3 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C4 CONECT H4 1 C3 CONECT H12 1 C13 CONECT H11 1 C12 CONECT H10 1 C11 CONECT H9 1 C10 CONECT H8 1 C9 END HET L63 41 HETNAM L63 N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]b HETNAM 2 L63 iphenyl-4-carboxamide FORMUL L63 C17 H18 N2 O4 RESIDUE L64 77 CONECT C1 3 C2 C5 H1 CONECT N1 2 C4 C5 CONECT O1 1 C6 CONECT C2 3 C1 C3 H2 CONECT N2 3 C6 C7 C11 CONECT O2 1 C23 CONECT C3 3 C2 C4 C6 CONECT N3 3 N4 C9 C12 CONECT O3 2 C30 C31 CONECT C4 3 N1 C3 H4 CONECT N4 2 N3 C14 CONECT C5 3 C1 N1 H5 CONECT N5 2 C15 C16 CONECT C6 3 O1 N2 C3 CONECT N6 2 C12 C16 CONECT C7 4 N2 C8 H7 H7A CONECT N7 3 C20 C23 HN7 CONECT C8 4 C7 C9 H8 H8A CONECT N8 3 C23 C24 HN8 CONECT C9 4 N3 C8 C10 H9 CONECT N9 2 C26 C27 CONECT C10 4 C9 C11 H10 H10A CONECT N10 3 C15 C29 C32 CONECT C11 4 N2 C10 H11 H11A CONECT C12 3 N3 N6 C13 CONECT C13 3 C12 C14 C15 CONECT C14 3 N4 C13 H14 CONECT C15 3 N5 N10 C13 CONECT C16 3 N5 N6 C17 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N7 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 O2 N7 N8 CONECT C24 3 N8 C25 C28 CONECT C25 3 C24 C26 H25 CONECT C26 3 N9 C25 H26 CONECT C27 3 N9 C28 H27 CONECT C28 3 C24 C27 H28 CONECT C29 4 N10 C30 H29 H29A CONECT C30 4 O3 C29 H30 H30A CONECT C31 4 O3 C32 H31 H31A CONECT C32 4 N10 C31 H32 H32A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 END HET L64 77 HETNAM L64 1-(4-{4-morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piper HETNAM 2 L64 idin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-p HETNAM 3 L64 yridin-4-ylurea FORMUL L64 C32 H32 N10 O3 RESIDUE L66 50 CONECT O2 1 C17 CONECT C17 3 O2 N4 N5 CONECT N4 3 C17 C16 H1 CONECT C16 3 N4 O3 C3 CONECT O3 1 C16 CONECT N5 3 C17 C18 C2 CONECT C18 4 N5 H2 H3 H4 CONECT C2 3 N5 C3 N1 CONECT C3 3 C16 C2 N2 CONECT N1 2 C2 C1 CONECT C1 3 N1 N2 N3 CONECT N2 3 C3 C1 C4 CONECT C4 3 N2 C5 H5 CONECT N3 3 C1 C5 C32 CONECT C5 3 C4 N3 C10 CONECT C10 3 C5 C11 C15 CONECT C11 3 C10 C40 C12 CONECT C40 4 C11 H6 H7 H8 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C15 3 C10 C14 H11 CONECT C14 3 C13 C15 O41 CONECT O41 2 C14 H12 CONECT C32 3 N3 C33 C37 CONECT C33 3 C32 C34 H13 CONECT C34 3 C33 C35 H14 CONECT C35 3 C34 C36 H15 CONECT C36 3 C35 C37 H16 CONECT C37 3 C32 C36 O38 CONECT O38 2 C37 C39 CONECT C39 4 O38 H17 H18 H19 CONECT H1 1 N4 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C4 CONECT H6 1 C40 CONECT H7 1 C40 CONECT H8 1 C40 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C15 CONECT H12 1 O41 CONECT H13 1 C33 CONECT H14 1 C34 CONECT H15 1 C35 CONECT H16 1 C36 CONECT H17 1 C39 CONECT H18 1 C39 CONECT H19 1 C39 END HET L66 50 HETNAM L66 7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-meth HETNAM 2 L66 yl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione FORMUL L66 C22 H19 N5 O4 RESIDUE L6C 35 CONECT O1 1 C2 CONECT C2 3 O1 C3 HXT CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C12 N1 H4 CONECT C12 3 C4 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT N1 3 C4 C5 H1 CONECT C5 3 N1 O2 O3 CONECT O2 1 C5 CONECT O3 2 C5 C6 CONECT C6 3 O3 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HXT 1 C2 CONECT H4 1 C4 CONECT H1 1 N1 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET L6C 35 HETNAM L6C phenyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamat HETNAM 2 L6C e FORMUL L6C C16 H15 N1 O3 RESIDUE L6G 61 CONECT C1 4 C2 S1 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 3 C2 C4 H5 CONECT C4 3 C3 C5 H6 CONECT C5 4 C4 C21 N1 H7 CONECT C6 3 C7 N1 O1 CONECT C7 4 C6 C8 N2 H8 CONECT C8 4 C7 C9 C10 H9 CONECT C9 4 C8 H10 H11 H12 CONECT C10 4 C8 H13 H14 H15 CONECT C11 3 C12 N2 O2 CONECT C12 4 C11 C13 C14 N3 CONECT C13 4 C12 H16 H17 H18 CONECT C14 4 C12 S2 H19 H20 CONECT C15 3 C16 N3 S2 CONECT C16 3 C15 C17 N4 CONECT C17 3 C16 S3 H22 CONECT C18 3 C19 N4 S3 CONECT C19 4 C18 N5 H23 H24 CONECT C20 3 C21 N5 O3 CONECT C21 4 C5 C20 H25 H26 CONECT N1 3 C5 C6 H27 CONECT N2 3 C7 C11 H28 CONECT N3 2 C12 C15 CONECT N4 2 C16 C18 CONECT N5 3 C19 C20 H31 CONECT O1 1 C6 CONECT O2 1 C11 CONECT O3 1 C20 CONECT S1 2 C1 H32 CONECT S2 2 C14 C15 CONECT S3 2 C17 C18 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H22 1 C17 CONECT H23 1 C19 CONECT H24 1 C19 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 N1 CONECT H28 1 N2 CONECT H31 1 N5 CONECT H32 1 S1 END HET L6G 61 HETNAM L6G (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfany HETNAM 2 L6G lbut-1-en-1-yl]-3,17-dithia-7,10,14,19,20-pentaazatricy HETNAM 3 L6G clo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-triene-6,9,1 HETNAM 4 L6G 3-trione FORMUL L6G C21 H29 N5 O3 S3 RESIDUE L6S 28 CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O3S 2 S1 HO3S CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 S1 CONECT S1 4 O1S O2S O3S O6 CONECT HO3S 1 O3S CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET L6S 28 HETNAM L6S 6-O-sulfo-alpha-L-galactose FORMUL L6S C6 H12 O9 S1 RESIDUE L71 33 CONECT C 4 C1 H HA HB CONECT N 3 C1 C2 C5 CONECT O 1 C2 CONECT C1 4 C N H1 H1A CONECT N1 3 C11 HN1 HN1A CONECT O1 1 C5 CONECT C2 3 N O C3 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C6 H4 CONECT C5 3 N O1 C4 CONECT C6 3 C4 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 4 N1 C10 H11 H11A CONECT C12 3 C6 C10 H12 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 END HET L71 33 HETNAM L71 (3S)-3-[3-(aminomethyl)phenyl]-1-ethylpyrrolidine-2,5-d HETNAM 2 L71 ione FORMUL L71 C13 H16 N2 O2 RESIDUE L75 96 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 N3 H21 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C4 H1 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 H81 H82 CONECT C9 4 N1 C8 H91 H92 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 O2 C12 H111 CONECT O2 2 C11 H2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C15 C19 H201 CONECT C21 3 C13 O3 N4 CONECT O3 1 C21 CONECT N4 3 C21 C22 H3 CONECT C22 4 N4 C23 C30 H221 CONECT C23 4 C22 O4 C24 H231 CONECT O4 2 C23 H4 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 C30 H291 CONECT C30 3 C22 C25 C29 CONECT C31 4 N1 C38 H311 H312 CONECT C32 3 C33 C37 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 O5 CONECT C35 3 C34 C36 C39 CONECT C36 3 C35 C37 H361 CONECT C37 3 C32 C36 H371 CONECT O5 2 C34 C38 CONECT C38 3 C31 O5 C39 CONECT C39 3 C35 C38 H391 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H1 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H3 1 N4 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H361 1 C36 CONECT H371 1 C37 CONECT H391 1 C39 END HET L75 96 HETSYN L75 L-756,423 HETNAM L75 N-[2(R)-HYDROXY-1(S)-INDANYL]-2(R)-PHENYLMETHYL-4(S)-HY HETNAM 2 L75 DROXY-5-[4-[2-BENZOFURANYLMETHYL]-2(S)-[TERT-BUTYLAMINO HETNAM 3 L75 CARBONYL]-PIPERAZINYL]-PENTANEAMIDE FORMUL L75 C39 H48 N4 O5 RESIDUE L79 58 CONECT C 4 C1 C3 H1A H2A CONECT C1 4 C O C4 H1 CONECT O 2 C1 C2 CONECT C2 4 O C3 C11 H2 CONECT C3 4 C C2 C8 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O1 O7 CONECT O1 2 C6 HO1 CONECT O7 1 C6 CONECT C8 3 C3 C9 C12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C10 H11 CONECT C12 3 C8 C13 C25 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 4 C14 C16 C17 C18 CONECT C16 4 C15 C22 H161 H162 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C15 H181 H182 H183 CONECT C19 3 C14 C20 C24 CONECT C20 4 C19 C21 C22 C23 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C16 C20 H221 H222 CONECT C23 4 C20 H231 H232 H233 CONECT C24 3 C19 C25 H24 CONECT C25 3 C12 C24 H25 CONECT H1A 1 C CONECT H2A 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET L79 58 HETNAM L79 (S)-(2E)-3[4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-2- HETNAM 2 L79 NAPHTHALENYL)TETRAHYDRO-1-BENZOFURAN-2-YL]-2-PROPENOIC HETNAM 3 L79 ACID FORMUL L79 C25 H30 O3 RESIDUE L7A 35 CONECT C1 3 C2 C6 C7 CONECT N1 2 C13 C14 CONECT O1 1 C12 CONECT C2 3 C1 C3 H2 CONECT N2 3 C7 C11 HN2 CONECT O2 1 C7 CONECT C3 3 C2 C4 H3 CONECT N3 3 C8 C12 HN3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N2 O2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C16 CONECT C10 3 C9 C11 H10 CONECT C11 3 N2 C10 C12 CONECT C12 3 O1 N3 C11 CONECT C13 3 N1 C17 H13 CONECT C14 3 N1 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C9 C15 C17 CONECT C17 3 C13 C16 H17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN2 1 N2 CONECT HN3 1 N3 END HET L7A 35 HETSYN L7A 3-Benzoylamino-5-(pyridin-4-yl)-(1H)-pyridin-2-one HETNAM L7A N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)benzamide FORMUL L7A C17 H13 N3 O2 RESIDUE L7G 64 CONECT C1 4 C2 S1 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 3 C2 C4 H5 CONECT C4 3 C3 C5 H6 CONECT C5 4 C4 C23 N1 H7 CONECT C6 3 C7 N1 O1 CONECT C7 4 C6 C8 N2 H8 CONECT C8 4 C7 C9 C10 H9 CONECT C9 4 C8 H10 H11 H12 CONECT C10 4 C8 H13 H14 H15 CONECT C11 3 C12 N2 O2 CONECT C12 4 C11 C13 C14 N3 CONECT C13 4 C12 H16 H17 H18 CONECT C14 4 C12 S2 H19 H20 CONECT C15 3 C16 N3 S2 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 H22 CONECT C18 3 C17 N4 H23 CONECT C19 3 C20 C21 N4 CONECT C20 3 C16 C19 H24 CONECT C21 4 C19 N5 H25 H26 CONECT C22 3 C23 N5 O3 CONECT C23 4 C5 C22 H27 H28 CONECT N1 3 C5 C6 H29 CONECT N2 3 C7 C11 H30 CONECT N3 2 C12 C15 CONECT N4 2 C18 C19 CONECT N5 3 C21 C22 H33 CONECT O1 1 C6 CONECT O2 1 C11 CONECT O3 1 C22 CONECT S1 2 C1 H34 CONECT S2 2 C14 C15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C23 CONECT H28 1 C23 CONECT H29 1 N1 CONECT H30 1 N2 CONECT H33 1 N5 CONECT H34 1 S1 END HET L7G 64 HETNAM L7G (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfany HETNAM 2 L7G lbut-1-en-1-yl]-3-thia-7,10,14,17,21-pentaazatricyclo[1 HETNAM 3 L7G 4.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13 HETNAM 4 L7G -trione FORMUL L7G C23 H31 N5 O3 S2 RESIDUE L7O 54 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C5 C20 CONECT O1 1 C12 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C7 C11 HN2 CONECT O2 1 C7 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C8 C12 HN3 CONECT C4 4 C3 C5 H4 H4A CONECT N4 3 C14 C22 HN4 CONECT C5 4 N1 C4 H5 H5A CONECT N5 2 C13 C14 CONECT C6 3 C17 C21 H6 CONECT N6 2 C14 C15 CONECT C7 3 N2 O2 C17 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 N2 C10 C12 CONECT C12 3 O1 N3 C11 CONECT C13 3 N5 C16 H13 CONECT C14 3 N4 N5 N6 CONECT C15 3 N6 C9 C16 CONECT C16 3 C13 C15 H16 CONECT C17 3 C6 C7 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N1 C19 C21 CONECT C21 3 C6 C20 H21 CONECT C22 4 N4 H22 H22A H22B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN2 1 N2 CONECT HN3 1 N3 END HET L7O 54 HETSYN L7O 3-(4-(Piperidin-1-yl)benzoylamino)-5-(2-(methylamino)py HETSYN 2 L7O rimidin-4-yl)-(1H)-pyridin-2-one HETNAM L7O N-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydrop HETNAM 2 L7O yridin-3-yl}-4-(piperidin-1-yl)benzamide FORMUL L7O C22 H24 N6 O2 RESIDUE L7S 32 CONECT C 4 C1 H HA HB CONECT N 3 C1 C2 C5 CONECT O 1 C2 CONECT C1 4 C N H1 H1A CONECT N1 3 C12 HN1 HN1A CONECT O1 1 C5 CONECT C2 3 N O C3 CONECT O2 1 C12 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C6 H4 CONECT C5 3 N O1 C4 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C6 C10 H11 CONECT C12 3 N1 O2 C10 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 END HET L7S 32 HETNAM L7S 3-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]benzamide FORMUL L7S C13 H14 N2 O3 RESIDUE L81 43 CONECT C1 4 C2 H11C HA2 HB3 CONECT C19 4 C2 HB1 HC2 HD3 CONECT C2 4 C1 C19 C3 C4 CONECT C3 4 C2 N5 HA1 HB2 CONECT C4 3 C2 C5 C21 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C17 CONECT C10 4 N9 C11 HC1 HD2 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 HB CONECT C13 3 C12 C14 HC CONECT C14 3 C13 C15 HD CONECT C15 3 C14 C16 HE CONECT C16 3 C11 C15 C17 CONECT C17 4 N9 C16 HD1 HE2 CONECT C18 3 C6 O19 C20 CONECT O19 2 C18 HF CONECT C20 3 C18 C21 HG CONECT C21 3 C4 C20 N5 CONECT N5 3 C3 C21 HA CONECT H11C 1 C1 CONECT HA2 1 C1 CONECT HB3 1 C1 CONECT HA1 1 C3 CONECT HB2 1 C3 CONECT HB1 1 C19 CONECT HC2 1 C19 CONECT HD3 1 C19 CONECT HA 1 N5 CONECT H5 1 C5 CONECT HC1 1 C10 CONECT HD2 1 C10 CONECT HD1 1 C17 CONECT HE2 1 C17 CONECT HB 1 C12 CONECT HC 1 C13 CONECT HD 1 C14 CONECT HE 1 C15 CONECT HF 1 O19 CONECT HG 1 C20 END HET L81 43 HETNAM L81 1,3-DIHYDROISOINDOL-2-YL-(6-HYDROXY-3,3-DIMETHYL-1,2-DI HETNAM 2 L81 HYDROINDOL-5-YL)METHANONE FORMUL L81 C19 H20 N2 O2 RESIDUE L85 29 CONECT NA 2 NB CH CONECT NB 2 NA CG CONECT CG 3 NB CD1 CD2 CONECT CH 3 NA CI1 CI2 CONECT OH 2 CZ HOH CONECT CK 3 CJ1 CJ2 SO4 CONECT OT 2 SO4 HOT CONECT CZ 3 OH CE1 CE2 CONECT OC1 1 SO4 CONECT OC2 1 SO4 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT CI1 3 CH CJ1 HI1 CONECT CI2 3 CH CJ2 HI2 CONECT CJ1 3 CK CI1 HJ1 CONECT CJ2 3 CK CI2 HJ2 CONECT SO4 4 CK OT OC1 OC2 CONECT HOH 1 OH CONECT HOT 1 OT CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HI1 1 CI1 CONECT HI2 1 CI2 CONECT HJ1 1 CJ1 CONECT HJ2 1 CJ2 END HET L85 29 HETNAM L85 4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid FORMUL L85 C12 H10 N2 O4 S1 RESIDUE L86 69 CONECT C8 3 C2 C6 H8 CONECT C2 3 C8 C10 C11 CONECT C10 3 C2 C4 H10 CONECT C4 3 C10 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C8 C5 H6 CONECT C11 4 C2 C1 H111 H112 CONECT C1 4 C11 N18 C7 H1 CONECT N18 3 C1 C21 H18 CONECT C21 3 N18 C22 N3 CONECT C22 3 C21 N23 O28 CONECT N23 3 C22 C24 C33 CONECT C24 3 N23 C25 CL2 CONECT C25 3 C24 N3 H25 CONECT N3 2 C21 C25 CONECT O28 1 C22 CONECT CL2 1 C24 CONECT C33 4 N23 C34 H331 H332 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 H391 H392 CONECT C40 3 C39 C43 C15 CONECT C43 3 C40 C44 C9 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C50 H45 CONECT C15 3 C40 C50 H15 CONECT C9 4 C43 C3 H91 H92 CONECT C50 3 C45 C15 H50 CONECT C3 4 C9 N5 H31 H32 CONECT C7 4 C1 N2 H71 H72 CONECT N2 3 C7 C14 H2 CONECT N5 3 C3 C12 HN5 CONECT C12 4 N5 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N2 C13 H141 H142 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H1 1 C1 CONECT H18 1 N18 CONECT H25 1 C25 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 N37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H15 1 C15 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H50 1 C50 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 N2 CONECT HN5 1 N5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET L86 69 HETSYN L86 COMPOUND 31 HETNAM L86 (11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,17,18 HETNAM 2 L86 ,19-DODECAHYDRO-5,9-METHANO-2,5,8,10,13,17-BENZOHEXAAZA HETNAM 3 L86 CYCLOHENICOSINE-3,24-DIONE FORMUL L86 C27 H33 Cl1 N6 O2 RESIDUE L87 47 CONECT O2 1 C17 CONECT C17 3 O2 N4 N5 CONECT N4 3 C17 C16 H1 CONECT N5 3 C17 C18 C2 CONECT C18 4 N5 H2 H3 H4 CONECT C2 3 N5 C3 N1 CONECT C3 3 C2 C16 N2 CONECT C16 3 N4 C3 O3 CONECT O3 1 C16 CONECT N1 2 C2 C1 CONECT C1 3 N1 N2 N3 CONECT N2 3 C3 C1 C4 CONECT N3 3 C1 C6 C5 CONECT C6 4 N3 C7 H5 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C8 H11 H12 H13 CONECT C5 3 N3 C4 C10 CONECT C4 3 N2 C5 H14 CONECT C10 3 C5 C11 C15 CONECT C11 3 C10 C26 C12 CONECT C26 4 C11 H15 H16 H17 CONECT C12 3 C11 C13 H18 CONECT C13 3 C12 C14 H19 CONECT C14 3 C13 C15 H20 CONECT C15 3 C10 C14 H21 CONECT H1 1 N4 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C4 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C15 END HET L87 47 HETNAM L87 8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]pu HETNAM 2 L87 rine-2,4(3H,8H)-dione FORMUL L87 C19 H21 N5 O2 RESIDUE L88 141 CONECT O2 1 C11 CONECT C11 3 O2 C12 N2 CONECT C12 4 C11 C13 H1 H2 CONECT C13 4 C12 C27 H3 H4 CONECT C27 3 C13 C14 C28 CONECT C14 3 C27 C17 H5 CONECT C17 3 C14 C16 H6 CONECT C16 3 C17 C18 C15 CONECT C18 3 C16 S7 C19 CONECT S7 2 C18 C29 CONECT C29 3 S7 C20 H7 CONECT C20 3 C29 C21 C19 CONECT C21 3 C20 C26 C22 CONECT C26 3 C21 C25 H8 CONECT C25 3 C26 C24 H9 CONECT C24 3 C25 C23 H10 CONECT C23 3 C24 C22 H11 CONECT C22 3 C21 C23 H12 CONECT C19 3 C18 C20 H13 CONECT C15 3 C16 C28 H14 CONECT C28 3 C27 C15 H15 CONECT N2 3 C11 C7 H16 CONECT C7 4 N2 C8 C6 H17 CONECT C8 4 C7 C9 H18 H19 CONECT C9 4 C8 C10 H20 H21 CONECT C10 3 C9 O4 O4E CONECT O4 2 C10 H22 CONECT O4E 1 C10 CONECT C6 3 C7 O1 N1 CONECT O1 1 C6 CONECT N1 3 C6 C53 H23 CONECT C53 4 N1 C54 H24 H25 CONECT C54 4 C53 C55 H26 H27 CONECT C55 4 C54 O56 H28 H29 CONECT O56 2 C55 C57 CONECT C57 4 O56 C58 H30 H31 CONECT C58 4 C57 O67 H32 H33 CONECT O67 2 C58 C68 CONECT C68 4 O67 C69 H34 H35 CONECT C69 4 C68 O70 H36 H37 CONECT O70 2 C69 C71 CONECT C71 4 O70 C72 H38 H39 CONECT C72 4 C71 C73 H40 H41 CONECT C73 4 C72 N74 H42 H43 CONECT N74 3 C73 C75 H44 CONECT C75 3 N74 O77 C76 CONECT O77 1 C75 CONECT C76 4 C75 C78 N82 H45 CONECT C78 4 C76 C83 H46 H47 CONECT C83 4 C78 C79 H48 H49 CONECT C79 3 C83 O80 O81 CONECT O80 1 C79 CONECT O81 2 C79 H50 CONECT N82 3 C76 C84 H51 CONECT C84 3 N82 O85 C86 CONECT O85 1 C84 CONECT C86 4 C84 C5 H52 H53 CONECT C5 4 C86 C87 H54 H55 CONECT C87 3 C5 C88 C92 CONECT C88 3 C87 C89 H56 CONECT C89 3 C88 C90 H57 CONECT C90 3 C89 C91 C93 CONECT C91 3 C90 C92 H58 CONECT C92 3 C87 C91 H59 CONECT C93 3 C90 C94 S97 CONECT C94 3 C93 C95 H60 CONECT C95 3 C94 C96 C98 CONECT C96 3 C95 S97 H61 CONECT S97 2 C93 C96 CONECT C98 3 C95 C99 C4 CONECT C99 3 C98 C1 H62 CONECT C1 3 C99 C2 H63 CONECT C2 3 C1 C3 H64 CONECT C3 3 C2 C4 H65 CONECT C4 3 C98 C3 H66 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C17 CONECT H7 1 C29 CONECT H8 1 C26 CONECT H9 1 C25 CONECT H10 1 C24 CONECT H11 1 C23 CONECT H12 1 C22 CONECT H13 1 C19 CONECT H14 1 C15 CONECT H15 1 C28 CONECT H16 1 N2 CONECT H17 1 C7 CONECT H18 1 C8 CONECT H19 1 C8 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 O4 CONECT H23 1 N1 CONECT H24 1 C53 CONECT H25 1 C53 CONECT H26 1 C54 CONECT H27 1 C54 CONECT H28 1 C55 CONECT H29 1 C55 CONECT H30 1 C57 CONECT H31 1 C57 CONECT H32 1 C58 CONECT H33 1 C58 CONECT H34 1 C68 CONECT H35 1 C68 CONECT H36 1 C69 CONECT H37 1 C69 CONECT H38 1 C71 CONECT H39 1 C71 CONECT H40 1 C72 CONECT H41 1 C72 CONECT H42 1 C73 CONECT H43 1 C73 CONECT H44 1 N74 CONECT H45 1 C76 CONECT H46 1 C78 CONECT H47 1 C78 CONECT H48 1 C83 CONECT H49 1 C83 CONECT H50 1 O81 CONECT H51 1 N82 CONECT H52 1 C86 CONECT H53 1 C86 CONECT H54 1 C5 CONECT H55 1 C5 CONECT H56 1 C88 CONECT H57 1 C89 CONECT H58 1 C91 CONECT H59 1 C92 CONECT H60 1 C94 CONECT H61 1 C96 CONECT H62 1 C99 CONECT H63 1 C1 CONECT H64 1 C2 CONECT H65 1 C3 CONECT H66 1 C4 END HET L88 141 HETNAM L88 (4R,22R)-5,21-dioxo-4,22-bis({3-[4-(4-phenylthiophen-2- HETNAM 2 L88 yl)phenyl]propanoyl}amino)-10,13,16-trioxa-6,20-diazape HETNAM 3 L88 ntacosane-1,25-dioic acid FORMUL L88 C58 H66 N4 O11 S2 RESIDUE L8B 52 CONECT CAA 4 CAW HAA1 HAA2 HAA3 CONECT CAW 3 CAA CAK NAQ CONECT CAK 3 CAW CAZ HAK CONECT NAQ 2 CAW OAT CONECT OAT 2 NAQ CAZ CONECT CAZ 3 CAK OAT CAM CONECT CAM 4 CAZ CAU HAM1 HAM2 CONECT CAU 3 CAM OAB N CONECT OAB 1 CAU CONECT N 3 CAU CD2 CA CONECT CD2 4 N CG HD21 HD22 CONECT CG 4 CD2 OD1 CB HG CONECT OD1 2 CG HD1 CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 N CB C HA CONECT C 3 CA O NAR CONECT O 1 C CONECT NAR 3 C CAL HAR CONECT CAL 4 NAR CAX HAL1 HAL2 CONECT CAX 3 CAL CAF CAE CONECT CAF 3 CAX CAH HAF CONECT CAH 3 CAF CAY HAH CONECT CAE 3 CAX CAG HAE CONECT CAG 3 CAE CAY HAG CONECT CAY 3 CAH CAG CBA CONECT CBA 3 CAY CAJ OAS CONECT CAJ 3 CBA NAP HAJ CONECT NAP 2 CAJ CAI CONECT CAI 3 NAP OAS HAI CONECT OAS 2 CBA CAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HA 1 CA CONECT HG 1 CG CONECT HD1 1 OD1 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAR 1 NAR CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAI 1 CAI END HET L8B 52 HETNAM L8B (4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-N-[4-( HETNAM 2 L8B 1,3-OXAZOL-5-YL)BENZYL]-L-PROLINAMIDE FORMUL L8B C21 H22 N4 O5 RESIDUE L8G 64 CONECT C1 4 C2 S1 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 3 C2 C4 H5 CONECT C4 3 C3 C5 H6 CONECT C5 4 C4 C23 N1 H7 CONECT C6 3 C7 N1 O1 CONECT C7 4 C6 C8 N2 H8 CONECT C8 4 C7 C9 C10 H9 CONECT C9 4 C8 H10 H11 H12 CONECT C10 4 C8 H13 H14 H15 CONECT C11 3 C12 N2 O2 CONECT C12 4 C11 C13 C14 N3 CONECT C13 4 C12 H16 H17 H18 CONECT C14 4 C12 S2 H19 H20 CONECT C15 3 C16 N3 S2 CONECT C16 3 C15 C17 N4 CONECT C17 3 C16 C18 H21 CONECT C18 3 C17 C19 H22 CONECT C19 3 C18 C20 H23 CONECT C20 3 C19 C21 N4 CONECT C21 4 C20 N5 H24 H25 CONECT C22 3 C23 N5 O3 CONECT C23 4 C5 C22 H26 H27 CONECT N1 3 C5 C6 H28 CONECT N2 3 C7 C11 H29 CONECT N3 2 C12 C15 CONECT N4 2 C16 C20 CONECT N5 3 C21 C22 H30 CONECT O1 1 C6 CONECT O2 1 C11 CONECT O3 1 C22 CONECT S1 2 C1 H31 CONECT S2 2 C14 C15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 N1 CONECT H29 1 N2 CONECT H30 1 N5 CONECT H31 1 S1 END HET L8G 64 HETNAM L8G (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfany HETNAM 2 L8G lbut-1-en-1-yl]-3-thia-7,10,14,20,21-pentaazatricyclo[1 HETNAM 3 L8G 4.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13 HETNAM 4 L8G -trione FORMUL L8G C23 H31 N5 O3 S2 RESIDUE L8H 24 CONECT N 3 CAT HN H11 CONECT CAA 4 OAQ HAA HAAA HAAB CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAV HAH CONECT CAI 3 CAG CAW HAI CONECT CAJ 3 CAT CAU HAJ CONECT CAK 3 CAT CAV HAK CONECT OAQ 2 CAA CAU CONECT CAT 3 N CAJ CAK CONECT CAU 3 CAJ OAQ CAW CONECT CAV 3 CAH CAK CAW CONECT CAW 3 CAI CAU CAV CONECT HN 1 N CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT H11 1 N END HET L8H 24 HETNAM L8H 4-methoxynaphthalen-2-amine FORMUL L8H C11 H11 N1 O1 RESIDUE L8I 50 CONECT F1 1 C2 CONECT C2 3 F1 C3 C10 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C6 H4 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C10 H8 CONECT C10 3 C2 C8 H10 CONECT C12 3 C3 N13 C18 CONECT N13 2 C12 C14 CONECT C14 3 N13 C16 H14 CONECT C16 3 C14 C17 C29 CONECT C17 3 C16 C18 C20 CONECT C18 3 C12 C17 H18 CONECT C20 3 C17 N21 C25 CONECT N21 3 C20 C23 HN21 CONECT C23 3 N21 C24 C38 CONECT C24 3 C23 C25 C32 CONECT C25 3 C20 C24 C26 CONECT C26 4 C25 C29 H26 H26A CONECT C29 4 C16 C26 H29 H29A CONECT C32 3 C24 N33 O50 CONECT N33 3 C32 C35 HN33 CONECT C35 4 N33 C38 H35 H35A CONECT C38 4 C23 C35 C39 C43 CONECT C39 4 C38 N42 H39 H39A CONECT N42 3 C39 C43 C46 CONECT C43 4 C38 N42 H43 H43A CONECT C46 4 N42 H46 H46A H46B CONECT O50 1 C32 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H18 1 C18 CONECT HN21 1 N21 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HN33 1 N33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 END HET L8I 50 HETNAM L8I 2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospi HETNAM 2 L8I ro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoqu HETNAM 3 L8I inolin]-7'(5'H)-one FORMUL L8I C23 H21 F1 N4 O1 RESIDUE L8P 32 CONECT P 4 C4' OP1 OP2 O6 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' H1' H1'A CONECT C2' 4 C1' C3' O4' H2' CONECT C3' 4 C2' O3' H3' H3'A CONECT O3' 2 C3' H12 CONECT C4' 4 P O4' H4' H4'A CONECT O4' 2 C2' C4' CONECT OP1 2 P H13 CONECT OP2 1 P CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H3'A 1 C3' CONECT H4'A 1 C4' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT O6 2 P H14 CONECT H12 1 O3' CONECT H13 1 OP1 CONECT H14 1 O6 END HET L8P 32 HETSYN L8P Cidofovir HETNAM L8P ({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypr HETNAM 2 L8P opan-2-yl]oxy}methyl)phosphonic acid FORMUL L8P C8 H14 N3 O6 P1 RESIDUE L8V 49 CONECT N1 2 C2 C30 CONECT C2 3 N1 C3 N33 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O5 C31 CONECT O5 2 C4 C6 CONECT C6 3 O5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 F12 CONECT F12 1 C11 CONECT N13 3 C9 C14 HN13 CONECT C14 3 N13 C15 N19 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C14 C18 CONECT C20 3 C15 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 3 N22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 F29 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 F32 CONECT F29 1 C26 CONECT C30 3 N1 C31 H30 CONECT C31 3 C4 C30 H31 CONECT F32 1 C28 CONECT N33 3 C2 HN33 HN3A CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HN13 1 N13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN22 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN33 1 N33 CONECT HN3A 1 N33 END HET L8V 49 HETNAM L8V 2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)- HETNAM 2 L8V N-(2,4-difluorophenyl)pyridine-3-carboxamide FORMUL L8V C23 H16 F3 N5 O2 RESIDUE L90 50 CONECT O3 1 C16 CONECT C16 3 O3 N4 C3 CONECT N4 3 C16 C17 H1 CONECT C3 3 C16 N2 C2 CONECT N2 3 C3 C4 C1 CONECT C4 3 N2 C5 H2 CONECT C5 3 C4 N3 C10 CONECT N3 3 C5 C6 C1 CONECT C6 4 N3 C7 H3 H4 CONECT C7 4 C6 C8 H5 H6 CONECT C8 4 C7 C9 H7 H8 CONECT C9 4 C8 H9 H10 H11 CONECT C1 3 N2 N3 N1 CONECT N1 2 C1 C2 CONECT C2 3 C3 N1 N5 CONECT N5 3 C2 C18 C17 CONECT C18 4 N5 H12 H13 H14 CONECT C17 3 N4 N5 O2 CONECT O2 1 C17 CONECT C10 3 C5 C15 C11 CONECT C15 3 C10 C29 C14 CONECT C29 3 C15 N28 H15 CONECT N28 2 C29 N27 CONECT N27 3 N28 C14 H16 CONECT C14 3 C15 N27 C13 CONECT C13 3 C14 C12 H17 CONECT C12 3 C13 C11 H18 CONECT C11 3 C10 C12 C26 CONECT C26 4 C11 H19 H20 H21 CONECT H1 1 N4 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C29 CONECT H17 1 C13 CONECT H18 1 C12 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H16 1 N27 END HET L90 50 HETNAM L90 8-butyl-1-methyl-7-(5-methyl-1H-indazol-4-yl)-1H-imidaz HETNAM 2 L90 o[2,1-f]purine-2,4(3H,8H)-dione FORMUL L90 C20 H21 N7 O2 RESIDUE L92 57 CONECT O2 2 C1 HO2 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 N1 C3 H2 CONECT N1 3 C2 C13 C10 CONECT C13 3 N1 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 N1 C11 H10 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C14 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C14 4 C7 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C19 N2 CONECT C19 3 C17 C26 O3 CONECT C26 4 C19 H261 H262 H263 CONECT O3 2 C19 C18 CONECT C18 3 O3 N2 C20 CONECT N2 2 C17 C18 CONECT C20 3 C18 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 H21 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 END HET L92 57 HETNAM L92 (2S)-3-{4-[3-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)PROPYL] HETNAM 2 L92 PHENYL}-2-(1H-PYRROL-1-YL)PROPANOIC ACID FORMUL L92 C26 H26 N2 O3 RESIDUE L94 60 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 3 C1 N111 N21 CONECT N111 3 C11 H111 H11A CONECT N114 3 C14 H411 H41A CONECT C14 3 C4 N114 N24 CONECT N21 3 C11 C31 H121 CONECT N24 3 C14 C34 H424 CONECT C31 4 N21 C41 H131 H13A CONECT C34 4 N24 C44 H434 H43A CONECT C41 4 C31 C51 H141 H14A CONECT C44 4 C34 C54 H444 H44A CONECT C51 4 C41 N61 H151 H15A CONECT C54 4 C44 N64 H454 H45A CONECT N61 4 C51 C71 C81 H161 CONECT N64 4 C54 C74 C84 H464 CONECT C71 4 N61 H171 H17A H17B CONECT C74 4 N64 H474 H47A H47B CONECT C81 4 N61 H181 H18A H18B CONECT C84 4 N64 H484 H48A H48B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 N111 CONECT H411 1 N114 CONECT H11A 1 N111 CONECT H41A 1 N114 CONECT H121 1 N21 CONECT H424 1 N24 CONECT H131 1 C31 CONECT H434 1 C34 CONECT H13A 1 C31 CONECT H43A 1 C34 CONECT H141 1 C41 CONECT H444 1 C44 CONECT H14A 1 C41 CONECT H44A 1 C44 CONECT H151 1 C51 CONECT H454 1 C54 CONECT H15A 1 C51 CONECT H45A 1 C54 CONECT H161 1 N61 CONECT H464 1 N64 CONECT H171 1 C71 CONECT H474 1 C74 CONECT H17A 1 C71 CONECT H47A 1 C74 CONECT H17B 1 C71 CONECT H47B 1 C74 CONECT H181 1 C81 CONECT H484 1 C84 CONECT H18A 1 C81 CONECT H48A 1 C84 CONECT H18B 1 C81 CONECT H48B 1 C84 END HET L94 60 HETNAM L94 N'-{(Z)-amino[4-(amino{[3-(dimethylammonio)propyl]imini HETNAM 2 L94 o}methyl)phenyl]methylidene}-N,N-dimethylpropane-1,3-di HETNAM 3 L94 aminium FORMUL L94 C18 H36 N6 4+ RESIDUE L98 29 CONECT S 2 C1 HS CONECT C1 4 S C2 H11A H12 CONECT C2 4 C1 C3 C13 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 N9 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C5 C7 H8 CONECT N9 3 C5 C10 HN9 CONECT C10 3 N9 N11 N12 CONECT N11 2 C10 H11 CONECT N12 3 C10 H121 H122 CONECT C13 3 C2 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 H15 CONECT HS 1 S CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H15 1 O15 END HET L98 29 HETSYN L98 2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID HETNAM L98 (2R)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-SULFANYL HETNAM 2 L98 PROPANOIC ACID FORMUL L98 C10 H13 N3 O2 S1 RESIDUE L9G 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 N8 CONECT N3 3 C2 C4 C7 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 3 N3 N9 C20 CONECT N8 2 C2 N9 CONECT N9 2 C7 N8 CONECT C10 4 C5 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 F18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 F19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT F18 1 C13 CONECT F19 1 C15 CONECT C20 3 C7 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C29 CONECT C26 3 C22 N27 O28 CONECT N27 3 C26 HN27 HN2A CONECT O28 1 C26 CONECT C29 4 C25 H29 H29A H29B CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET L9G 47 HETNAM L9G 3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a HETNAM 2 L9G ]pyridin-3-yl}-4-methylbenzamide FORMUL L9G C22 H18 F2 N4 O1 RESIDUE L9L 49 CONECT C1 3 C2 C6 H1 CONECT F1 1 C19 CONECT N1 3 C11 C12 HN1 CONECT O1 1 C8 CONECT S1 2 C9 C11 CONECT C2 3 C1 C3 H2 CONECT F2 1 C19 CONECT N2 2 C10 C11 CONECT C3 3 C2 C4 N4 CONECT F3 1 C19 CONECT N3 3 C7 HN3 HN3A CONECT C4 3 C3 C5 C21 CONECT N4 3 C3 C8 HN4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C9 CONECT C7 4 N3 C12 C20 H7 CONECT C8 3 O1 N4 C21 CONECT C9 3 S1 C6 C10 CONECT C10 3 N2 C9 H10 CONECT C11 3 N1 S1 N2 CONECT C12 4 N1 C7 H12 H12A CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C20 CONECT C19 4 F1 F2 F3 C15 CONECT C20 4 C7 C18 H20 H20A CONECT C21 4 C4 C8 H21 H21A CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 END HET L9L 49 HETNAM L9L 5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl HETNAM 2 L9L }amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one FORMUL L9L C21 H19 F3 N4 O1 S1 RESIDUE L9M 49 CONECT C1 3 C2 C6 H1 CONECT N1 2 N4 C9 CONECT S1 2 C12 C19 CONECT C2 3 C1 C3 H2 CONECT N2 2 N5 C12 CONECT C3 3 C2 C4 CL1 CONECT N3 3 C10 HN3 HN3A CONECT C4 3 C3 C5 H4 CONECT N4 3 N1 C14 HN4 CONECT C5 3 C4 C6 H5 CONECT N5 2 N2 C19 CONECT C6 3 C1 C5 C8 CONECT N6 3 C7 C12 HN6 CONECT C7 4 N6 C10 H7 H7A CONECT C8 4 C6 C10 H8 H8A CONECT C9 3 N1 C15 C18 CONECT C10 4 N3 C7 C8 H10 CONECT C11 3 C13 C17 H11 CONECT C12 3 S1 N2 N6 CONECT C13 3 C11 C14 H13 CONECT C14 3 N4 C13 C15 CONECT C15 3 C9 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 C19 CONECT C18 4 C9 H18 H18A H18B CONECT C19 3 S1 N5 C17 CONECT CL1 4 C3 HL1 HL1A HL1B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HL1 1 CL1 CONECT HL1A 1 CL1 CONECT HL1B 1 CL1 END HET L9M 49 HETNAM L9M (2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazo HETNAM 2 L9M l-2-yl]-3-(4-methylphenyl)propane-1,2-diamine FORMUL L9M C20 H22 N6 S1 RESIDUE L9N 46 CONECT C1 3 C2 C6 H1 CONECT N1 2 N4 C9 CONECT S1 2 C12 C18 CONECT C2 3 C1 C3 H2 CONECT N2 2 N5 C12 CONECT C3 3 C2 C4 CL1 CONECT N3 3 C10 HN3 HN3A CONECT C4 3 C3 C5 H4 CONECT N4 3 N1 C14 HN4 CONECT C5 3 C4 C6 H5 CONECT N5 2 N2 C18 CONECT C6 3 C1 C5 C8 CONECT N6 3 C7 C12 HN6 CONECT C7 4 N6 C10 H7 H7A CONECT C8 4 C6 C10 H8 H8A CONECT C9 3 N1 C15 H9 CONECT C10 4 N3 C7 C8 H10 CONECT C11 3 C13 C17 H11 CONECT C12 3 S1 N2 N6 CONECT C13 3 C11 C14 H13 CONECT C14 3 N4 C13 C15 CONECT C15 3 C9 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 C18 CONECT C18 3 S1 N5 C17 CONECT CL1 4 C3 HL1 HL1A HL1B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT HL1 1 CL1 CONECT HL1A 1 CL1 CONECT HL1B 1 CL1 END HET L9N 46 HETNAM L9N (2S)-N~1~-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3 HETNAM 2 L9N -(4-methylphenyl)propane-1,2-diamine FORMUL L9N C19 H20 N6 S1 RESIDUE L9Q 131 CONECT N 3 C5 HN HNA CONECT P 4 O1P O2P O3P O4P CONECT C1 4 C2 O3P H1 H1A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C31 CONECT C3 4 C2 O3 H3 H3A CONECT O3 2 C3 C11 CONECT C4 4 C5 O4P H4 H4A CONECT C5 4 N C4 H5 H5A CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT O1P 1 P CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT O2P 2 P HO2P CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 C40 H39 CONECT O3P 2 P C1 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C47 H46 H46A CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C47 H48 H48A H48B CONECT O4P 2 P C4 CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO2P 1 O2P CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 END HET L9Q 131 HETSYN L9Q 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine HETNAM L9Q (1S)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1- HETNAM 2 L9Q [(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate FORMUL L9Q C41 H80 N1 O8 P1 RESIDUE L9R 140 CONECT N 4 C5 C6 C7 C8 CONECT P 4 O1P O2P O3P O4P CONECT C1 4 C2 O3P H1 H1A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C31 CONECT C3 4 C2 O3 H3 H3A CONECT O3 2 C3 C11 CONECT C4 4 C5 O4P H4 H4A CONECT C5 4 N C4 H5 H5A CONECT C6 4 N H6 H6A H6B CONECT C7 4 N H7 H7A H7B CONECT C8 4 N H8 H8A H8B CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT O1P 1 P CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT O2P 1 P CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 C40 H39 CONECT O3P 2 P C1 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C47 H46 H46A CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C47 H48 H48A H48B CONECT O4P 2 P C4 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 END HET L9R 140 HETSYN L9R 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine HETNAM L9R (2S)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]pro HETNAM 2 L9R pyl 2-(trimethylammonio)ethyl phosphate FORMUL L9R C44 H86 N1 O8 P1 RESIDUE L9X 53 CONECT C1 3 O11 O12 CA1 CONECT N1 3 CA1 HN1 H23 CONECT C2 3 O2 N3 CA2 CONECT N2 3 CA2 CD1 HN2 CONECT O2 1 C2 CONECT C3 3 O31 O32 CA3 CONECT N3 3 C2 CA3 HN3 CONECT C1' 4 C2' H1' H1'A H1'B CONECT N1' 3 C2' C3' C6' CONECT O1' 1 C3' CONECT O11 2 C1 HO11 CONECT O12 1 C1 CONECT C2' 4 C1' N1' H2' H2'A CONECT O2' 1 C6' CONECT C3' 3 N1' O1' C4' CONECT O31 1 C3 CONECT O32 2 C3 HO32 CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' SG2 H5' CONECT C6' 3 N1' O2' C5' CONECT CA1 4 C1 N1 CB1 H24 CONECT CA2 4 C2 N2 CB2 HA2 CONECT CA3 4 C3 N3 HA3 HA3A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CB2 4 CA2 SG2 HB2 HB2A CONECT CD1 3 N2 OE1 CG1 CONECT OE1 1 CD1 CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT SG2 2 C5' CB2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H1'B 1 C1' CONECT HO11 1 O11 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO32 1 O32 CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT H23 1 N1 CONECT H24 1 CA1 END HET L9X 53 HETNAM L9X L-gamma-glutamyl-S-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3- HETNAM 2 L9X yl]-L-cysteinylglycine FORMUL L9X C16 H24 N4 O8 S1 RESIDUE LA 1 END HET LA 1 HETNAM LA LANTHANUM (III) ION FORMUL LA La1 3+ RESIDUE LA1 76 CONECT O70 1 C69 CONECT C69 3 O70 N71 C30 CONECT N71 3 C69 C73 H71 CONECT C73 4 N71 H731 H732 H733 CONECT C30 4 C69 C49 N2 H30 CONECT C49 4 C30 C52 H491 H492 CONECT C52 3 C49 C59 C53 CONECT C59 3 C52 C58 H59 CONECT C58 3 C59 C61 C57 CONECT C61 3 C58 C63 H61 CONECT C63 3 C61 C65 H63 CONECT C65 3 C63 C67 H65 CONECT C67 3 C65 C57 H67 CONECT C57 3 C58 C67 C55 CONECT C55 3 C57 C53 H55 CONECT C53 3 C52 C55 H53 CONECT N2 3 C30 C3 C1 CONECT C3 4 N2 C6 H31 H32 CONECT C6 4 C3 C9 H61A H62 CONECT C9 3 C6 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 C27 CONECT C12 4 N11 C14 C1 H12 CONECT C14 4 C12 C17 H141 H142 CONECT C17 4 C14 C23 C19 H17 CONECT C23 4 C17 H231 H232 H233 CONECT C19 4 C17 H191 H192 H193 CONECT C1 3 N2 C12 O32 CONECT O32 1 C1 CONECT C27 4 N11 C33 H271 H272 CONECT C33 3 C27 C39 C34 CONECT C39 3 C33 C38 H39 CONECT C38 3 C39 C41 C37 CONECT C41 3 C38 C43 H41 CONECT C43 3 C41 C45 H43 CONECT C45 3 C43 C47 H45 CONECT C47 3 C45 C37 H47 CONECT C37 3 C38 C47 N36 CONECT N36 2 C37 C34 CONECT C34 3 C33 N36 H34 CONECT H71 1 N71 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H733 1 C73 CONECT H30 1 C30 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H59 1 C59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H67 1 C67 CONECT H55 1 C55 CONECT H53 1 C53 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H61A 1 C6 CONECT H62 1 C6 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H34 1 C34 END HET LA1 76 HETSYN LA1 (S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-[ HETSYN 2 LA1 1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-PROPIONAMID HETSYN 3 LA1 E HETNAM LA1 (2R)-2-[3-ISOBUTYL-2,5-DIOXO-4-(QUINOLIN-3-YLMETHYL)-1, HETNAM 2 LA1 4-DIAZEPAN-1-YL]-N-METHYL-3-(2-NAPHTHYL)PROPANAMIDE FORMUL LA1 C33 H36 N4 O3 RESIDUE LA2 49 CONECT CB 4 CA CG HB HBA CONECT C 3 O CA OXT CONECT O 1 C CONECT N 3 CA HN HNA CONECT CA 4 CB C N HA CONECT O1 1 C1 CONECT C1 3 O1 NZ C2 CONECT NZ 3 C1 CE HNZ CONECT CE 4 NZ CD HE HEA CONECT CD 4 CE CG HD HDA CONECT CG 4 CB CD HG HGA CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 S6 C7 H6 CONECT S6 2 C6 HS6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 S8 H8 H8A CONECT S8 2 C8 HS8 CONECT HB 1 CB CONECT HBA 1 CB CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HNZ 1 NZ CONECT HE 1 CE CONECT HEA 1 CE CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HS6 1 S6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HS8 1 S8 CONECT HXT 1 OXT END HET LA2 49 HETSYN LA2 lipoyllysine HETNAM LA2 N~6~-[(6R)-6,8-disulfanyloctanoyl]-L-lysine FORMUL LA2 C14 H28 N2 O3 S2 RESIDUE LA3 61 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H2 CONECT C3 3 C1 C6 C7 CONECT C4 3 C1 C5 H4 CONECT C5 3 C2 C4 C8 CONECT C6 3 C2 C3 H6 CONECT C7 3 C3 C10 C11 CONECT C8 4 C5 C17 H8 H8A CONECT C9 3 C12 C13 O15 CONECT C10 3 C7 C13 H10 CONECT C11 3 C7 C12 H11 CONECT C12 3 C9 C11 H12 CONECT C13 3 C9 C10 O14 CONECT O14 2 C13 C16 CONECT O15 2 C9 C16 CONECT C16 4 O14 O15 H16 H16A CONECT C17 4 C8 C18 C19 H17 CONECT C18 3 C17 O24 N25 CONECT C19 4 C17 C20 H19 H19A CONECT C20 3 C19 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 O23 HN22 CONECT O23 2 N22 HO23 CONECT O24 1 C18 CONECT N25 3 C18 C26 HN25 CONECT C26 4 N25 C27 C28 H26 CONECT C27 3 C26 C32 C33 CONECT C28 4 C26 O29 C30 H28 CONECT O29 2 C28 HO29 CONECT C30 4 C28 C33 H30 H30A CONECT C31 3 C34 C35 H31 CONECT C32 3 C27 C35 H32 CONECT C33 3 C27 C30 C34 CONECT C34 3 C31 C33 H34 CONECT C35 3 C31 C32 H35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN22 1 N22 CONECT HO23 1 O23 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 END HET LA3 61 HETSYN LA3 (R)-2-(4-(benzo[d][1,3]dioxol-5-yl)benzyl)-N4-hydroxy-N HETSYN 2 LA3 1-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl) succina HETSYN 3 LA3 mide HETNAM LA3 (2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~ HETNAM 2 LA3 1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butaned HETNAM 3 LA3 iamide FORMUL LA3 C27 H26 N2 O6 RESIDUE LA4 87 CONECT C2A 4 C3A C1A O2A H1 CONECT C3A 4 C2A C4A O3A H2 CONECT C4A 4 C3A C5A O4A H3 CONECT C5A 4 C4A C6A O5A H4 CONECT C6A 4 C5A O6A H5 H6 CONECT C1A 4 C2A O1A O5A H7 CONECT O1A 2 C1A C3B CONECT O2A 2 C2A H8 CONECT O3A 2 C3A H9 CONECT O4A 2 C4A H10 CONECT O5A 2 C5A C1A CONECT O6A 2 C6A H11 CONECT C2B 4 C3B C1B O2B H12 CONECT C3B 4 O1A C2B C4B H13 CONECT C4B 4 C3B C5B O4B H14 CONECT C5B 4 C4B C6B O5B H15 CONECT C6B 4 C5B O6B H16 H17 CONECT C1B 4 C2B O1B O5B H18 CONECT O1B 2 C1B C3C CONECT O2B 2 C2B H19 CONECT O4B 2 C4B H20 CONECT O5B 2 C5B C1B CONECT O6B 2 C6B H21 CONECT C2C 4 C3C C1C O2C H22 CONECT C3C 4 O1B C2C C4C H23 CONECT C4C 4 C3C C5C O4C H24 CONECT C5C 4 C4C C6C O5C H25 CONECT C6C 4 C5C O6C H26 H27 CONECT C1C 4 C2C O1C O5C H28 CONECT O1C 2 C1C C3D CONECT O2C 2 C2C H29 CONECT O4C 2 C4C H30 CONECT O5C 2 C5C C1C CONECT O6C 2 C6C H31 CONECT C2D 4 C3D C1D O2D H32 CONECT C3D 4 O1C C2D C4D H33 CONECT C4D 4 C3D C5D O4D H34 CONECT C5D 4 C4D C6D O5D H35 CONECT C6D 4 C5D O6D H36 H37 CONECT C1D 4 C2D O1D O5D H38 CONECT O1D 2 C1D H39 CONECT O2D 2 C2D H40 CONECT O4D 2 C4D H41 CONECT O5D 2 C5D C1D CONECT O6D 2 C6D H42 CONECT H1 1 C2A CONECT H2 1 C3A CONECT H3 1 C4A CONECT H4 1 C5A CONECT H5 1 C6A CONECT H6 1 C6A CONECT H7 1 C1A CONECT H8 1 O2A CONECT H9 1 O3A CONECT H10 1 O4A CONECT H11 1 O6A CONECT H12 1 C2B CONECT H13 1 C3B CONECT H14 1 C4B CONECT H15 1 C5B CONECT H16 1 C6B CONECT H17 1 C6B CONECT H18 1 C1B CONECT H19 1 O2B CONECT H20 1 O4B CONECT H21 1 O6B CONECT H22 1 C2C CONECT H23 1 C3C CONECT H24 1 C4C CONECT H25 1 C5C CONECT H26 1 C6C CONECT H27 1 C6C CONECT H28 1 C1C CONECT H29 1 O2C CONECT H30 1 O4C CONECT H31 1 O6C CONECT H32 1 C2D CONECT H33 1 C3D CONECT H34 1 C4D CONECT H35 1 C5D CONECT H36 1 C6D CONECT H37 1 C6D CONECT H38 1 C1D CONECT H39 1 O1D CONECT H40 1 O2D CONECT H41 1 O4D CONECT H42 1 O6D END HET LA4 87 HETNAM LA4 beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1-> HETNAM 2 LA4 3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose FORMUL LA4 C24 H42 O21 RESIDUE LA5 108 CONECT C1A 4 O5A C2A O3B H1 CONECT O5A 2 C1A C5A CONECT C5A 4 O5A C6A C4A H2 CONECT C6A 4 C5A O6A H3 H4 CONECT O6A 2 C6A H5 CONECT C4A 4 C5A O4A C3A H6 CONECT O4A 2 C4A H7 CONECT C3A 4 C4A O3A C2A H8 CONECT O3A 2 C3A H9 CONECT C2A 4 C1A C3A O2A H10 CONECT O2A 2 C2A H11 CONECT C1B 4 O5B C2B O3C H12 CONECT O5B 2 C1B C5B CONECT C5B 4 O5B C6B C4B H13 CONECT C6B 4 C5B O6B H14 H15 CONECT O6B 2 C6B H16 CONECT C4B 4 C5B O4B C3B H17 CONECT O4B 2 C4B H18 CONECT C3B 4 C4B O3B C2B H19 CONECT O3B 2 C1A C3B CONECT C2B 4 C1B C3B O2B H20 CONECT O2B 2 C2B H21 CONECT C1C 4 O5C C2C O3D H22 CONECT O5C 2 C1C C5C CONECT C5C 4 O5C C6C C4C H23 CONECT C6C 4 C5C O6C H24 H25 CONECT O6C 2 C6C H26 CONECT C4C 4 C5C O4C C3C H27 CONECT O4C 2 C4C H28 CONECT C3C 4 C4C O3C C2C H29 CONECT O3C 2 C1B C3C CONECT C2C 4 C1C C3C O2C H30 CONECT O2C 2 C2C H31 CONECT C1D 4 O5D C2D O3E H32 CONECT O5D 2 C1D C5D CONECT C5D 4 O5D C6D C4D H33 CONECT C6D 4 C5D O6D H34 H35 CONECT O6D 2 C6D H36 CONECT C4D 4 C5D O4D C3D H37 CONECT O4D 2 C4D H38 CONECT C3D 4 C4D O3D C2D H39 CONECT O3D 2 C1C C3D CONECT C2D 4 C1D C3D O2D H40 CONECT O2D 2 C2D H41 CONECT C1E 4 O1E O5E C2E H42 CONECT O1E 2 C1E H43 CONECT O5E 2 C1E C5E CONECT C5E 4 O5E C6E C4E H44 CONECT C6E 4 C5E O6E H45 H46 CONECT O6E 2 C6E H47 CONECT C4E 4 C5E O4E C3E H48 CONECT O4E 2 C4E H49 CONECT C3E 4 C4E O3E C2E H50 CONECT O3E 2 C1D C3E CONECT C2E 4 C1E C3E O2E H51 CONECT O2E 2 C2E H52 CONECT H1 1 C1A CONECT H2 1 C5A CONECT H3 1 C6A CONECT H4 1 C6A CONECT H5 1 O6A CONECT H6 1 C4A CONECT H7 1 O4A CONECT H8 1 C3A CONECT H9 1 O3A CONECT H10 1 C2A CONECT H11 1 O2A CONECT H12 1 C1B CONECT H13 1 C5B CONECT H14 1 C6B CONECT H15 1 C6B CONECT H16 1 O6B CONECT H17 1 C4B CONECT H18 1 O4B CONECT H19 1 C3B CONECT H20 1 C2B CONECT H21 1 O2B CONECT H22 1 C1C CONECT H23 1 C5C CONECT H24 1 C6C CONECT H25 1 C6C CONECT H26 1 O6C CONECT H27 1 C4C CONECT H28 1 O4C CONECT H29 1 C3C CONECT H30 1 C2C CONECT H31 1 O2C CONECT H32 1 C1D CONECT H33 1 C5D CONECT H34 1 C6D CONECT H35 1 C6D CONECT H36 1 O6D CONECT H37 1 C4D CONECT H38 1 O4D CONECT H39 1 C3D CONECT H40 1 C2D CONECT H41 1 O2D CONECT H42 1 C1E CONECT H43 1 O1E CONECT H44 1 C5E CONECT H45 1 C6E CONECT H46 1 C6E CONECT H47 1 O6E CONECT H48 1 C4E CONECT H49 1 O4E CONECT H50 1 C3E CONECT H51 1 C2E CONECT H52 1 O2E END HET LA5 108 HETNAM LA5 beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1-> HETNAM 2 LA5 3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-( HETNAM 3 LA5 1->3)-beta-D-glucopyranose FORMUL LA5 C30 H52 O26 RESIDUE LA6 39 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 PA CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H9 H9A H9B CONECT PA 4 O1 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT C10 4 C8 H10 H10A H10B CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT O3A 2 PA PB CONECT O3B 1 PB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HO1B 1 O1B CONECT HO2A 1 O2A CONECT HO2B 1 O2B END HET LA6 39 HETNAM LA6 (2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydroge HETNAM 2 LA6 n diphosphate FORMUL LA6 C10 H19 F1 O7 P2 RESIDUE LA7 19 CONECT O1 2 C4 H1 CONECT C4 3 O1 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 N CONECT C6 4 C5 O H61C H62C CONECT O 2 C6 H CONECT N 2 C5 C1 CONECT C1 3 C2 N C CONECT C 4 C1 HC1 HC2 HC3 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H 1 O CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET LA7 19 HETNAM LA7 2-(hydroxymethyl)-6-methylpyridin-3-ol FORMUL LA7 C7 H9 N1 O2 RESIDUE LA8 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 N9 C3' O4' H1' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 4 O2' C3' C4' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C3' 4 C1' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT C4' 4 C2' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO1B 1 O1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2A 1 O2A CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET LA8 42 HETSYN LA8 L-ADP HETNAM LA8 L-ADENOSINE-5'-DIPHOSPHATE FORMUL LA8 C10 H15 N5 O10 P2 RESIDUE LAA 18 CONECT N 3 C HN HNA CONECT N1 3 CA HN1 HN1A CONECT CA 4 N1 C CB HA CONECT C 3 N CA O CONECT O 1 C CONECT CB 4 CA CG HB O1 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT HN1 1 N1 CONECT HA 1 CA CONECT HB 1 CB CONECT O1 2 CB HO1 CONECT HO1 1 O1 CONECT HN 1 N CONECT HNA 1 N CONECT HN1A 1 N1 CONECT HOD1 1 OD1 END HET LAA 18 HETNAM LAA (3R)-3-hydroxy-L-alpha-asparagine FORMUL LAA C4 H8 N2 O4 RESIDUE LAB 56 CONECT O5 1 C18 CONECT C18 3 O5 N1 S1 CONECT N1 3 C18 C16 HN1 CONECT C16 4 N1 C17 C15 H16 CONECT C17 4 C16 S1 H171 H172 CONECT S1 2 C18 C17 CONECT C15 4 C16 O4 C14 O3 CONECT O4 2 C15 HO4 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 O2 C12 H13 CONECT O2 2 C13 C1 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 O3 C10 H11 CONECT O3 2 C15 C11 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C20 C7 H8 CONECT C20 4 C8 H201 H202 H203 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 3 C4 C19 C2 CONECT C19 4 C3 H191 H192 H193 CONECT C2 3 C3 C1 H2 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT HN1 1 N1 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO4 1 O4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H2 1 C2 END HET LAB 56 HETNAM LAB LATRUNCULIN B FORMUL LAB C20 H29 N1 O5 S1 RESIDUE LAC 12 CONECT C1 3 C2 O1 OXT CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT OXT 2 C1 HXT CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET LAC 12 HETNAM LAC LACTIC ACID FORMUL LAC C3 H6 O3 RESIDUE LAD 58 CONECT N 3 CA H2A H1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB CD HG2 HG1 CONECT CD 4 CG CE HD2 HD1 CONECT CE 4 CD NZ HE2 HE1 CONECT NZ 3 CE HZ2 HZ1 CONECT C 3 CA O O3A CONECT O 1 C CONECT PA 4 O5' O1A O2A O3A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H62 H61 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2O1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3O1 CONECT O1A 1 PA CONECT O2A 2 PA H2AO CONECT O3A 2 C PA CONECT H2A 1 N CONECT H1 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HD2 1 CD CONECT HD1 1 CD CONECT HE2 1 CE CONECT HE1 1 CE CONECT HZ2 1 NZ CONECT HZ1 1 NZ CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H62 1 N6 CONECT H61 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2O1 1 O2' CONECT H3' 1 C3' CONECT H3O1 1 O3' CONECT H2AO 1 O2A END HET LAD 58 HETNAM LAD ADENOSINE-5'-[LYSYL-PHOSPHATE] FORMUL LAD C16 H26 N7 O8 P1 RESIDUE LAE 36 CONECT C1 4 C2 C5 N11 H11 CONECT C2 3 C1 O3 O10 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 H41 H42 CONECT C5 4 C1 C4 H51 H52 CONECT O10 1 C2 CONECT N11 3 C1 C13 H111 CONECT C13 3 N11 C14 O35 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C18 O36 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C22 4 C19 C25 H221 H222 CONECT C25 4 C22 C28 H251 H252 CONECT C28 4 C25 H281 H282 H283 CONECT O35 1 C13 CONECT O36 1 C15 CONECT H11 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H111 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET LAE 36 HETSYN LAE N-(3-OXO-OCTANAL-1-YL)-HOMOSERINE LACTONE HETNAM LAE 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE FORMUL LAE C12 H19 N1 O4 RESIDUE LAF 16 CONECT C4 3 C5 C3 O4 CONECT C5 4 C4 F H5C1 H5C2 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 OH1 CONECT O4 1 C4 CONECT O1 1 C1 CONECT OH1 2 C1 H1 CONECT F 1 C5 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1 1 OH1 END HET LAF 16 HETNAM LAF 5-FLUOROLEVULINIC ACID FORMUL LAF C5 H7 F1 O3 RESIDUE LAG 67 CONECT CA1 3 NA1 CA2 NA5 CONECT NA1 2 CA1 OA7 CONECT OA7 2 NA1 HA7 CONECT CA2 4 CA1 OA2 CA3 HA2 CONECT OA2 2 CA2 H8 CONECT CA3 4 CA2 OA3 CA4 HA3 CONECT OA3 2 CA3 H7 CONECT CA4 4 CA3 OA4 CA5 HA4 CONECT OA4 2 CA4 CB1 CONECT CA5 4 CA4 NA5 CA6 H1 CONECT NA5 3 CA1 CA5 HA5 CONECT CA6 4 CA5 OA6 HA61 HA62 CONECT OA6 2 CA6 HA6 CONECT CB1 4 OA4 CB2 OB5 HB1 CONECT CB2 4 CB1 CB3 OB2 HB2 CONECT CB3 4 CB2 CB4 OB3 HB3 CONECT CB4 4 CB3 CB5 OB4 HB4 CONECT CB5 4 CB4 CB6 OB5 HB5 CONECT CB6 4 CB5 OB6 HB61 HB62 CONECT OB2 2 CB2 H6 CONECT OB3 2 CB3 H5 CONECT OB4 2 CB4 CD1 CONECT OB5 2 CB1 CB5 CONECT OB6 2 CB6 HB6 CONECT CD1 4 OB4 CD2 OD5 HD1 CONECT CD2 4 CD1 CD3 OD2 HD2 CONECT CD3 4 CD2 CD4 OD3 HD3 CONECT CD4 4 CD3 CD5 OD4 HD4 CONECT CD5 4 CD4 CD6 OD5 HD5 CONECT CD6 4 CD5 OD6 HD61 HD62 CONECT OD2 2 CD2 H4 CONECT OD3 2 CD3 H3 CONECT OD4 2 CD4 H2 CONECT OD5 2 CD1 CD5 CONECT OD6 2 CD6 HD6 CONECT HA7 1 OA7 CONECT HA2 1 CA2 CONECT H8 1 OA2 CONECT HA3 1 CA3 CONECT H7 1 OA3 CONECT HA4 1 CA4 CONECT H1 1 CA5 CONECT HA5 1 NA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA6 1 OA6 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT H6 1 OB2 CONECT H5 1 OB3 CONECT HB6 1 OB6 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HD5 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT H4 1 OD2 CONECT H3 1 OD3 CONECT H2 1 OD4 CONECT HD6 1 OD6 END HET LAG 67 HETSYN LAG MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,5-LACTAM HETNAM LAG MALTOSYL-ALPHA (1,4)-(Z,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6 HETNAM 2 LAG -HYDROXYMETHYL-PIPERIDIN-2-ONE OXIME FORMUL LAG C18 H32 N2 O15 RESIDUE LAI 20 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C4 H2 H2A CONECT C4 4 C2 C6 O14 H4 CONECT C6 4 C4 C8 O16 H6 CONECT C8 4 C6 C10 O18 H8 CONECT C10 3 C8 O20 H10 CONECT O14 2 C4 HO14 CONECT O16 2 C6 HO16 CONECT O18 2 C8 HO18 CONECT O20 1 C10 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HO14 1 O14 CONECT HO16 1 O16 CONECT HO18 1 O18 END HET LAI 20 HETNAM LAI L-arabinose FORMUL LAI C5 H10 O5 RESIDUE LAK 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H7 CONECT O1 2 C1 C6' CONECT O2 2 C2 H8 CONECT O3 2 C3 H9 CONECT O4 2 C4 H10 CONECT O5 2 C1 C5 CONECT O6 2 C6 H11 CONECT C1' 4 C2' O1' O5' H12 CONECT C2' 4 C1' C3' O2' H13 CONECT C3' 4 C2' C4' O3' H14 CONECT C4' 4 C3' C5' O4' H15 CONECT C5' 4 C4' C6' O5' H16 CONECT C6' 4 O1 C5' H17 H18 CONECT O1' 2 C1' H19 CONECT O2' 2 C2' H20 CONECT O3' 2 C3' H21 CONECT O4' 2 C4' H22 CONECT O5' 2 C1' C5' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 O2 CONECT H9 1 O3 CONECT H10 1 O4 CONECT H11 1 O6 CONECT H12 1 C1' CONECT H13 1 C2' CONECT H14 1 C3' CONECT H15 1 C4' CONECT H16 1 C5' CONECT H17 1 C6' CONECT H18 1 C6' CONECT H19 1 O1' CONECT H20 1 O2' CONECT H21 1 O3' CONECT H22 1 O4' END HET LAK 45 HETSYN LAK ALLOLACTOSE HETNAM LAK BETA-D-GALACTOPYRANOSYL-1-6-BETA-D-GLUCOPYRANOSE FORMUL LAK C12 H22 O11 RESIDUE LAL 19 CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 O CA OXT CONECT O 1 C CONECT N 3 CA CH1 CH2 CONECT CA 4 CB C N HA CONECT CH1 4 N HH11 HH12 HH13 CONECT CH2 4 N HH21 HH22 HH23 CONECT OXT 2 C HXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH13 1 CH1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HXT 1 OXT END HET LAL 19 HETNAM LAL N,N-DIMETHYL-L-ALANINE FORMUL LAL C5 H11 N1 O2 RESIDUE LAM 78 CONECT C1 4 C2 O5 S3A H11 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 C5 H41 CONECT O4 2 C4 HO41 CONECT C5 4 C4 O5 C6 H51 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO61 CONECT C1A 4 C2A O1A O5A H1A1 CONECT C2A 4 C1A C3A O2A H2A1 CONECT C3A 4 C2A C4A S3A H3A1 CONECT C4A 4 C3A C5A O4A H4A1 CONECT C5A 4 C4A C6A O5A H5A1 CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1A 2 C1A C3B CONECT O2A 2 C2A HA21 CONECT O4A 2 C4A HA41 CONECT S3A 2 C1 C3A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HA61 CONECT C1B 4 C2B O1B O5B H1B1 CONECT C2B 4 C1B C3B O2B H2B1 CONECT C3B 4 O1A C2B C4B H3B1 CONECT C4B 4 C3B C5B O4B H4B1 CONECT C5B 4 C4B C6B O5B H5B1 CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O1B 2 C1B C1' CONECT O2B 2 C2B HB21 CONECT O4B 2 C4B HB41 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HB61 CONECT C1' 3 O1B C2' C6' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' N4' CONECT C5' 3 C4' C6' H5'1 CONECT C6' 3 C1' C5' H6'1 CONECT N4' 3 C4' O'5 O'6 CONECT O'5 1 N4' CONECT O'6 1 N4' CONECT H11 1 C1 CONECT H21 1 C2 CONECT HO21 1 O2 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT HO41 1 O4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO61 1 O6 CONECT H1A1 1 C1A CONECT H2A1 1 C2A CONECT H3A1 1 C3A CONECT H4A1 1 C4A CONECT H5A1 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HA21 1 O2A CONECT HA41 1 O4A CONECT HA61 1 O6A CONECT H1B1 1 C1B CONECT H2B1 1 C2B CONECT H3B1 1 C3B CONECT H4B1 1 C4B CONECT H5B1 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HB21 1 O2B CONECT HB41 1 O4B CONECT HB61 1 O6B CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H5'1 1 C5' CONECT H6'1 1 C6' END HET LAM 78 HETSYN LAM 4'-NITROPHENYL-3I-THIOLAMINARITRIOSIDE HETNAM LAM 4'-NITROPHENYL-S-(BETA-D-GLUCOPYRANOSYL)-(1-3)-(3-THIO- HETNAM 2 LAM BETA-D-GLUCOPYRANOSYL)-(1-3)-BETA-D-GLUCOPYRANOSIDE FORMUL LAM C24 H35 N1 O17 S1 RESIDUE LAN 81 CONECT C6 3 C5 C24 C7 CONECT C5 4 C6 C4 H5C1 H5C2 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT C3 4 C4 C25 C1 H3 CONECT C25 4 C3 C26 C27 C28 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C25 O29 C30 H28 CONECT O29 2 C28 H29 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C1 H311 H312 CONECT C1 4 C3 C31 C2 C24 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT C24 3 C6 C1 C23 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C10 H221 H222 CONECT C10 4 C22 C11 C7 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C7 4 C6 C10 C8 C9 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C9 4 C7 C21 H9C1 H9C2 CONECT C21 4 C9 C12 H211 H212 CONECT C12 4 C10 C21 C13 H12 CONECT C13 4 C12 C20 C14 H13 CONECT C20 4 C13 H201 H202 H203 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C19 C18 CONECT C19 4 C17 H191 H192 H193 CONECT C18 4 C17 H181 H182 H183 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3 1 C3 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 C28 CONECT H29 1 O29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET LAN 81 HETNAM LAN LANOSTEROL FORMUL LAN C30 H50 O1 RESIDUE LAP 72 CONECT O1 2 C1 C13 CONECT O2 1 C1 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 O1 C14 H131 H132 CONECT C14 4 C13 C15 O3 H14 CONECT C15 4 C14 O4 H151 H152 CONECT C16 4 C17 O6 H161 H162 CONECT C17 4 C16 N8 H171 H172 CONECT C18 4 N8 H181 H182 H183 CONECT C19 4 N8 H191 H192 H193 CONECT C20 4 N8 H201 H202 H203 CONECT O3 2 C14 HO3 CONECT O4 2 C15 P9 CONECT O5 1 P9 CONECT O6 2 C16 P9 CONECT O7 2 P9 HO7 CONECT N8 4 C17 C18 C19 C20 CONECT P9 4 O4 O5 O6 O7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO3 1 O3 CONECT HO7 1 O7 END HET LAP 72 HETSYN LAP L-ALFA-LYSOPHOSPHATIDYLCHOLINE, LAUROYL HETNAM LAP [2-((1-OXODODECANOXY-(2-HYDROXY-3-PROPANYL))-PHOSPHONAT HETNAM 2 LAP E-OXY)-ETHYL]-TRIMETHYLAMMONIUM FORMUL LAP C20 H43 N1 O7 P1 1+ RESIDUE LAQ 60 CONECT O2P 2 P HO2P CONECT P 4 O2P O1P O3P O5' CONECT O1P 1 P CONECT O3P 2 P C10 CONECT C10 3 O3P C11 O10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 S15 C16 H15 CONECT S15 2 C15 S17 CONECT S17 2 S15 C17 CONECT C17 4 S17 C16 H171 H172 CONECT C16 4 C15 C17 H161 H162 CONECT O10 1 C10 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO2P 1 O2P CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET LAQ 60 HETSYN LAQ LIPOYL-AMP HETNAM LAQ 5'-O-[(R)-({5-[(3R)-1,2-DITHIOLAN-3-YL]PENTANOYL}OXY)(H HETNAM 2 LAQ YDROXY)PHOSPHORYL]ADENOSINE FORMUL LAQ C18 H26 N5 O8 P1 S2 RESIDUE LAR 60 CONECT S1 2 C19 C20 CONECT N1 3 C18 C20 HN1 CONECT O1 1 C1 CONECT O2 2 C1 C15 CONECT O3 2 C13 C17 CONECT O4 2 C17 HO4 CONECT O5 1 C20 CONECT C1 3 O1 O2 C2 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 C21 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 4 C9 C11 C22 H101 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 O3 C12 C14 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 O2 C14 C16 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 O3 O4 C16 C18 CONECT C18 4 N1 C17 C19 H181 CONECT C19 4 S1 C18 H191 H192 CONECT C20 3 S1 N1 O5 CONECT C21 4 C3 H211 H212 H213 CONECT C22 4 C10 H221 H222 H223 CONECT HN1 1 N1 CONECT HO4 1 O4 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET LAR 60 HETSYN LAR 4-(17-HYDROXY-5,12-DIMETHYL-3-OXO-2,16-DIOXABICYCLO[13. HETSYN 2 LAR 3.1]NONADECA-4,8,10-TRIEN-17-YL)-2-THIAZOLIDINONE HETNAM LAR LATRUNCULIN A FORMUL LAR C22 H31 N1 O5 S1 RESIDUE LAS 49 CONECT C18 3 O19 C9 S1 CONECT O19 1 C18 CONECT C9 4 C18 C10 N8 C3 CONECT C10 4 C9 C11 O17 H10 CONECT C11 4 C10 C16 C12 H11 CONECT C16 4 C11 H16 H16A H16B CONECT C12 4 C11 H12 H12A H12B CONECT O17 2 C10 HO17 CONECT N8 3 C9 C6 HN8 CONECT C6 3 N8 O7 C5 CONECT O7 1 C6 CONECT C5 4 C6 C20 C3 H5 CONECT C20 4 C5 H20 H20A H20B CONECT C3 4 C9 C5 O2 H3 CONECT O2 2 C3 HO2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HO17 1 O17 CONECT HN8 1 N8 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT S1 2 C18 C111 CONECT C111 4 S1 C121 H181 H19 CONECT C121 4 C111 C13 N2 H201 CONECT C13 3 C121 O5 O6 CONECT O5 1 C13 CONECT O6 2 C13 H21 CONECT N2 3 C121 C14 H22 CONECT C14 3 N2 C15 O71 CONECT C15 4 C14 H23 H24 H25 CONECT O71 1 C14 CONECT H181 1 C111 CONECT H19 1 C111 CONECT H201 1 C121 CONECT H21 1 O6 CONECT H22 1 N2 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C15 END HET LAS 49 HETSYN LAS LACTACYSTIN HETNAM LAS N-acetyl-S-({(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-m HETNAM 2 LAS ethylpropyl]-4-methyl-5-oxopyrrolidin-2-yl}carbonyl)cys HETNAM 3 LAS teine FORMUL LAS C15 H24 N2 O7 S1 RESIDUE LAT 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C4' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET LAT 45 HETNAM LAT BETA-LACTOSE FORMUL LAT C12 H22 O11 RESIDUE LAU 38 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET LAU 38 HETNAM LAU DODECANOIC ACID FORMUL LAU C12 H24 O2 RESIDUE LAV 39 CONECT C 4 N1 CA H HA CONECT N 3 CA HN HNA CONECT O 1 C1 CONECT C1 3 O C3 OXT CONECT N1 3 C C3 HN1 CONECT C2 4 C3 CG1 CG2 H2 CONECT C3 4 C1 N1 C2 H3 CONECT CA 4 C N CB HAA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT CG1 4 C2 HG1 HG1A HG1B CONECT CG2 4 C2 HG2 HG2A HG2B CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT OXT 2 C1 HXT CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HXT 1 OXT END HET LAV 39 HETNAM LAV N-[(2S)-2-amino-4-methylpentyl]-L-valine FORMUL LAV C11 H24 N2 O2 RESIDUE LAX 56 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET LAX 56 HETSYN LAX DIHOMO-GAMMA-LINOLENIC ACID HETNAM LAX EICOSA-8,11,14-TRIENOIC ACID FORMUL LAX C20 H34 O2 RESIDUE LAZ 23 CONECT O7 1 C7 CONECT C7 3 O7 N8 C6 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C10 H9C1 H9C2 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 CL3 C2 CONECT CL3 1 C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H8 1 N8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 END HET LAZ 23 HETSYN LAZ 4-CHLORO-N-(2-HYDROXYETHYL)BENZAMIDE HETNAM LAZ N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE FORMUL LAZ C9 H10 Cl1 N1 O2 RESIDUE LB2 45 CONECT O1D 2 C1D HO1D CONECT C1D 4 O1D C2D O5D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT O5D 2 C1D C5D CONECT C5D 4 O5D C6D C4D H5D CONECT C6D 4 C5D O6D H6D H6DA CONECT O6D 2 C6D HO6D CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D HO4D CONECT C3D 4 C2D C4D O3D H3D CONECT O3D 2 C3D C1E CONECT C1E 4 O3D C2E O5E H1E CONECT C2E 4 C1E O2E C3E H2E CONECT O2E 2 C2E HO2E CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E HO3E CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C4E HO4E CONECT O5E 2 C1E C5E CONECT C5E 4 C4E O5E C6E H5E CONECT C6E 4 C5E O6E H6E H6EA CONECT O6E 2 C6E HO6E CONECT HO1D 1 O1D CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H5D 1 C5D CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT HO6D 1 O6D CONECT H4D 1 C4D CONECT HO4D 1 O4D CONECT H3D 1 C3D CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H4E 1 C4E CONECT HO4E 1 O4E CONECT H5E 1 C5E CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT HO6E 1 O6E END HET LB2 45 HETSYN LB2 Laminaribiose HETNAM LB2 3-O-beta-D-glucopyranosyl-beta-D-glucopyranose FORMUL LB2 C12 H22 O11 RESIDUE LBF 87 CONECT O6 2 C24 H1 CONECT C24 3 O6 O5 C23 CONECT O5 1 C24 CONECT C23 3 C24 C22 H2 CONECT C22 3 C23 C33 C21 CONECT C33 4 C22 H3 H4 H5 CONECT C21 4 C22 C20 H6 H7 CONECT C20 4 C21 C32 C19 H8 CONECT C32 4 C20 H9 H10 H11 CONECT C19 4 C20 O4 C18 H12 CONECT O4 2 C19 H13 CONECT C18 4 C19 C31 C17 H14 CONECT C31 4 C18 H15 H16 H17 CONECT C17 3 C18 O3 C16 CONECT O3 1 C17 CONECT C16 4 C17 C30 C15 H18 CONECT C30 4 C16 H19 H20 H21 CONECT C15 3 C16 C14 H22 CONECT C14 3 C15 C29 C13 CONECT C29 4 C14 H23 H24 H25 CONECT C13 3 C14 C12 H26 CONECT C12 3 C13 C11 H27 CONECT C11 4 C12 C10 H28 H29 CONECT C10 4 C11 C28 C9 H30 CONECT C28 4 C10 H31 H32 H33 CONECT C9 3 C10 C8 H34 CONECT C8 3 C9 C26 C7 CONECT C26 4 C8 C27 H35 H36 CONECT C27 4 C26 H37 H38 H39 CONECT C7 3 C8 C6 H40 CONECT C6 3 C7 C5 H41 CONECT C5 4 C6 O2 C4 H42 CONECT O2 2 C5 C1 CONECT C4 4 C5 C25 C3 H43 CONECT C25 4 C4 H44 H45 H46 CONECT C3 3 C4 C2 H47 CONECT C2 3 C3 C1 H49 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT H1 1 O6 CONECT H2 1 C23 CONECT H3 1 C33 CONECT H4 1 C33 CONECT H5 1 C33 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C20 CONECT H9 1 C32 CONECT H10 1 C32 CONECT H11 1 C32 CONECT H12 1 C19 CONECT H13 1 O4 CONECT H14 1 C18 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C16 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C15 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C13 CONECT H27 1 C12 CONECT H28 1 C11 CONECT H29 1 C11 CONECT H30 1 C10 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C28 CONECT H34 1 C9 CONECT H35 1 C26 CONECT H36 1 C26 CONECT H37 1 C27 CONECT H38 1 C27 CONECT H39 1 C27 CONECT H40 1 C7 CONECT H41 1 C6 CONECT H42 1 C5 CONECT H43 1 C4 CONECT H44 1 C25 CONECT H45 1 C25 CONECT H46 1 C25 CONECT H47 1 C3 CONECT H49 1 C2 END HET LBF 87 HETNAM LBF Leptomycin B FORMUL LBF C33 H48 O6 RESIDUE LBP 37 CONECT N 3 CA HN HNA CONECT P 4 NS OP1 OP2 OP3 CONECT S 4 CD CG NS OS CONECT C1 3 O1 CA O1T CONECT O1 2 C1 HO1 CONECT CA 4 N C1 CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 S CE HD HDA CONECT CE 4 CD CF HE HEA CONECT CF 4 CE C18 HF HFA CONECT CG 4 S CB HG HGA CONECT NS 2 P S CONECT OS 1 S CONECT C18 4 CF H18 H18A H18B CONECT O1T 1 C1 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT HN 1 N CONECT HNA 1 N CONECT HO1 1 O1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HF 1 CF CONECT HFA 1 CF CONECT HG 1 CG CONECT HGA 1 CG CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 END HET LBP 37 HETNAM LBP (2S)-2-amino-4-(S-butyl-N-phosphonosulfonimidoyl)butano HETNAM 2 LBP ic acid FORMUL LBP C8 H19 N2 O6 P1 S1 RESIDUE LBS 45 CONECT O6 2 C6 H1 CONECT C6 4 O6 C5 H2 H3 CONECT C5 4 C6 O5 C4 H4 CONECT O5 2 C5 C2 CONECT C2 4 O5 C1 O2 C3 CONECT C1 4 C2 O1 H5 H6 CONECT O1 2 C1 H7 CONECT O2 2 C2 C6' CONECT C6' 4 O2 C5' H8 H9 CONECT C5' 4 C6' O5' C4' H10 CONECT O5' 2 C5' C2' CONECT C2' 4 O5' O2' C1' C3' CONECT O2' 2 C2' H11 CONECT C1' 4 C2' O1' H12 H13 CONECT O1' 2 C1' H14 CONECT C3' 4 C2' O3' C4' H15 CONECT O3' 2 C3' H16 CONECT C4' 4 C5' C3' O4' H17 CONECT O4' 2 C4' H18 CONECT C3 4 C2 O3 C4 H19 CONECT O3 2 C3 H20 CONECT C4 4 C5 C3 O4 H21 CONECT O4 2 C4 H22 CONECT H1 1 O6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 O1 CONECT H8 1 C6' CONECT H9 1 C6' CONECT H10 1 C5' CONECT H11 1 O2' CONECT H12 1 C1' CONECT H13 1 C1' CONECT H14 1 O1' CONECT H15 1 C3' CONECT H16 1 O3' CONECT H17 1 C4' CONECT H18 1 O4' CONECT H19 1 C3 CONECT H20 1 O3 CONECT H21 1 C4 CONECT H22 1 O4 END HET LBS 45 HETNAM LBS 6-O-beta-D-fructofuranosyl-beta-D-fructofuranose FORMUL LBS C12 H22 O11 RESIDUE LBT 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 C4' CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HD CONECT O2' 2 C2' HE CONECT O3' 2 C3' HF CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HA 1 O2 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HD 1 O1' CONECT HE 1 O2' CONECT HF 1 O3' CONECT H6' 1 O6' END HET LBT 45 HETNAM LBT ALPHA-LACTOSE FORMUL LBT C12 H22 O11 RESIDUE LBV 80 CONECT C1A 3 C2A N_A O_A CONECT C1B 3 C2B CHB N_B CONECT O1B 1 CGB CONECT C1C 3 C2C CHC N_C CONECT O1C 2 CGC HO1C CONECT C1D 3 C2D CHD N_D CONECT C2A 4 C1A C3A CMA H2A CONECT C2B 3 C1B C3B CMB CONECT O2B 2 CGB HO2B CONECT C2C 3 C1C C3C CAC CONECT O2C 1 CGC CONECT C2D 3 C1D C3D CMD CONECT C3A 3 C2A C4A CAA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CMC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 C3A CHB N_A CONECT C4B 3 C3B CHC N_B CONECT C4C 3 C3C CHD N_C CONECT C4D 3 C3D N_D O_D CONECT CAA 3 C3A CBA HAA1 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CAD 3 C3D CBD HAD1 CONECT CBA 4 CAA HBA1 HBA2 HBA3 CONECT CBB 4 CAB CGB HBB1 HBB2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CBD 3 CAD HBD1 HBD2 CONECT CGB 3 O1B O2B CBB CONECT CGC 3 O1C O2C CBC CONECT CHB 3 C1B C4A HHB1 CONECT CHC 3 C1C C4B HHC1 CONECT CHD 3 C1D C4C HHD1 CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT N_A 3 C1A C4A HAD CONECT O_A 1 C1A CONECT N_B 3 C1B C4B HAE CONECT N_C 3 C1C C4C HAF CONECT N_D 3 C1D C4D HAG CONECT O_D 1 C4D CONECT HO1C 1 O1C CONECT H2A 1 C2A CONECT HO2B 1 O2B CONECT HAA1 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HHB1 1 CHB CONECT HHC1 1 CHC CONECT HHD1 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD 1 N_A CONECT HAE 1 N_B CONECT HAF 1 N_C CONECT HAG 1 N_D END HET LBV 80 HETSYN LBV 2(R),3(E)- PHYTOCHROMOBILIN HETNAM LBV 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methy HETNAM 2 LBV l-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyr HETNAM 3 LBV rol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4 HETNAM 4 LBV -methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4- HETNAM 5 LBV methyl-1H-pyrrol-3-yl]propanoic acid FORMUL LBV C33 H37 N4 O6 1+ RESIDUE LBW 80 CONECT C1A 3 C2A N_A O_A CONECT C1B 3 C2B CHB N_B CONECT O1B 1 CGB CONECT C1C 3 C2C CHC N_C CONECT O1C 2 CGC HO1C CONECT C1D 3 C2D CHD N_D CONECT C2A 4 C1A C3A CMA H2A CONECT C2B 3 C1B C3B CMB CONECT O2B 2 CGB HO2B CONECT C2C 3 C1C C3C CAC CONECT O2C 1 CGC CONECT C2D 3 C1D C3D CMD CONECT C3A 3 C2A C4A CAA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CMC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 C3A CHB N_A CONECT C4B 3 C3B CHC N_B CONECT C4C 3 C3C CHD N_C CONECT C4D 3 C3D N_D O_D CONECT CAA 3 C3A CBA HAA1 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CAD 3 C3D CBD HAD1 CONECT CBA 4 CAA HBA1 HBA2 HBA3 CONECT CBB 4 CAB CGB HBB1 HBB2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CBD 3 CAD HBD1 HBD2 CONECT CGB 3 O1B O2B CBB CONECT CGC 3 O1C O2C CBC CONECT CHB 3 C1B C4A HHB1 CONECT CHC 3 C1C C4B HHC1 CONECT CHD 3 C1D C4C HHD1 CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT N_A 3 C1A C4A HAD CONECT O_A 1 C1A CONECT N_B 3 C1B C4B HAE CONECT N_C 3 C1C C4C HAF CONECT N_D 3 C1D C4D HAG CONECT O_D 1 C4D CONECT HO2B 1 O2B CONECT H2A 1 C2A CONECT HO1C 1 O1C CONECT HAA1 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HHB1 1 CHB CONECT HHC1 1 CHC CONECT HHD1 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD 1 N_A CONECT HAE 1 N_B CONECT HAF 1 N_C CONECT HAG 1 N_D END HET LBW 80 HETNAM LBW 3-[2-[(Z)-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-p HETNAM 2 LBW yrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-met HETNAM 3 LBW hyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E,4R)-3-et HETNAM 4 LBW hylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene] HETNAM 5 LBW methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid FORMUL LBW C33 H37 N4 O6 1+ RESIDUE LBY 39 CONECT C1 4 CT H11 H12 H13 CONECT CT 4 C1 C2 C3 O2 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT O2 2 CT CZ CONECT CZ 3 O2 O1 NZ CONECT O1 1 CZ CONECT NZ 3 CZ CE HZ1 CONECT CE 4 NZ CD HE2 HE3 CONECT CD 4 CE CG HD2 HD3 CONECT CG 4 CD CB HG2 HG3 CONECT CB 4 CG CA HB2 HB3 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA H H2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HZ1 1 NZ CONECT HE2 1 CE CONECT HE3 1 CE CONECT HD2 1 CD CONECT HD3 1 CD CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N END HET LBY 39 HETNAM LBY N~6~-(tert-butoxycarbonyl)-L-lysine FORMUL LBY C11 H22 N2 O4 RESIDUE LC 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET LC 35 HETNAM LC L-CYTIDINE-5'-MONOPHOSPHATE FORMUL LC C9 H14 N3 O8 P1 RESIDUE LC0 57 CONECT C4 3 C6 C15 H4 CONECT C5 3 C7 C15 H5 CONECT C6 3 C4 C16 H6 CONECT C7 3 C5 C16 H7 CONECT C8 3 C17 C18 H8 CONECT C10 3 C20 N25 H10 CONECT C13 4 C15 O32 H13 H13A CONECT C15 3 C4 C5 C13 CONECT C17 3 C8 C14 N25 CONECT C20 3 C10 C18 O32 CONECT C21 3 C11 C19 N28 CONECT C22 3 C23 N24 N26 CONECT C1 4 N29 H1 H1A H1B CONECT C2 4 O30 H2 H2A H2B CONECT C3 4 O31 H3 H3A H3B CONECT C9 3 C19 N27 H9 CONECT C11 3 C21 N26 H11 CONECT C12 3 C19 N29 H12 CONECT C14 4 C17 O33 H14 H14A CONECT C16 3 C6 C7 O30 CONECT C18 3 C8 C20 O31 CONECT C19 3 C21 C9 C12 CONECT C23 3 C22 N28 O33 CONECT N24 3 C22 HN24 HN2A CONECT N25 2 C10 C17 CONECT N26 2 C22 C11 CONECT N27 2 C9 N29 CONECT N28 2 C21 C23 CONECT N29 3 C1 C12 N27 CONECT O30 2 C2 C16 CONECT O31 2 C3 C18 CONECT O32 2 C13 C20 CONECT O33 2 C14 C23 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN24 1 N24 CONECT HN2A 1 N24 END HET LC0 57 HETNAM LC0 3-({4-methoxy-5-[(4-methoxybenzyl)oxy]pyridin-2-yl}meth HETNAM 2 LC0 oxy)-5-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-amine FORMUL LC0 C23 H24 N6 O4 RESIDUE LC1 26 CONECT CAH 3 SAI CAP HAH CONECT SAI 2 CAH CAR CONECT CAR 3 SAI NAQ HAR CONECT NAQ 2 CAR CAP CONECT CAP 3 CAH NAQ CAO CONECT CAO 3 CAP NAN NAG CONECT NAN 3 CAO CAM HNAN CONECT CAM 3 NAN CAL CAF CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAL CAD HAK CONECT CAD 3 CAK SAC CAE CONECT SAC 4 CAD OAA OAJ NAB CONECT OAA 1 SAC CONECT OAJ 1 SAC CONECT NAB 3 SAC HNAB HNAA CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAM CAE NAG CONECT NAG 2 CAO CAF CONECT HAH 1 CAH CONECT HAR 1 CAR CONECT HNAN 1 NAN CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAE 1 CAE END HET LC1 26 HETNAM LC1 2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide FORMUL LC1 C10 H8 N4 O2 S2 RESIDUE LC2 66 CONECT C1 3 O1 O2 C12 CONECT N1 3 C16 C23 HN1 CONECT O1 2 C1 C8 CONECT C2 3 C3 C31 H2 CONECT O2 1 C1 CONECT C3 3 C2 C4 C13 CONECT O3 2 C30 HO3 CONECT C4 3 C3 C5 H4 CONECT O4 2 C6 HO4 CONECT C5 3 C4 C6 H5 CONECT O5 1 C10 CONECT C6 4 O4 C5 C7 H6 CONECT O6 1 C16 CONECT C7 4 C6 C8 H7 H7A CONECT O7 1 C17 CONECT C8 4 O1 C7 C9 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 O5 C9 C12 CONECT C11 4 C9 H11 H11A H11B CONECT C12 4 C1 C10 C15 C23 CONECT C13 4 C3 H13 H13A H13B CONECT C14 4 C27 H14 H14A H14B CONECT C15 4 C12 H15 H15A H15B CONECT C16 3 N1 O6 C17 CONECT C17 3 O7 C16 C18 CONECT C18 4 C17 H18 H18A H18B CONECT C23 4 N1 C12 C26 H23 CONECT C26 3 C23 C27 H26 CONECT C27 3 C14 C26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 4 O3 C29 C31 H30 CONECT C31 4 C2 C30 H31 H31A CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 END HET LC2 66 HETSYN LC2 Lankacidin C HETNAM LC2 N-[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-7,13-dihydroxy-1 HETNAM 2 LC2 ,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]n HETNAM 3 LC2 onadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide FORMUL LC2 C25 H33 N1 O7 RESIDUE LC3 57 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 H1 CONECT C3 3 C1 C6 H2 CONECT C4 3 C1 O7 O8 CONECT C5 3 C2 C9 H3 CONECT C6 3 C3 C9 H4 CONECT O7 1 C4 CONECT O8 2 C4 H5 CONECT C9 3 C5 C6 C12 CONECT C10 3 C11 C15 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C9 C11 N13 CONECT N13 3 C12 C14 N16 CONECT C14 3 N13 C15 C18 CONECT C15 3 C10 C14 H8 CONECT N16 2 N13 C17 CONECT C17 3 N16 C18 C19 CONECT C18 3 C14 C17 C20 CONECT C19 3 C17 O24 O25 CONECT C20 4 C18 C21 H9 H10 CONECT C21 4 C20 C22 H11 H12 CONECT C22 4 C21 O23 H13 H14 CONECT O23 2 C22 C26 CONECT O24 1 C19 CONECT O25 2 C19 H15 CONECT C26 3 O23 C27 C31 CONECT C27 3 C26 C28 H16 CONECT C28 3 C27 C29 H17 CONECT C29 3 C28 C30 H18 CONECT C30 3 C29 C31 C32 CONECT C31 3 C26 C30 C35 CONECT C32 3 C30 C33 H19 CONECT C33 3 C32 C34 H20 CONECT C34 3 C33 C35 H21 CONECT C35 3 C31 C34 H22 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 O8 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C15 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 O25 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C35 END HET LC3 57 HETNAM LC3 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyr HETNAM 2 LC3 azolo[1,5-a]pyridine-2-carboxylic acid FORMUL LC3 C28 H22 N2 O5 RESIDUE LC4 45 CONECT O1 1 C2 CONECT C2 3 O1 O17 C3 CONECT O17 2 C2 HO17 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C18 H7 H7A CONECT C18 4 C7 C19 H18 H18A CONECT C19 4 C18 C8 H19 H19A CONECT C8 4 C19 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 C16 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N12 N15 H16 CONECT HO17 1 O17 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 END HET LC4 45 HETNAM LC4 12-(1H-imidazol-1-yl)dodecanoic acid FORMUL LC4 C15 H26 N2 O2 RESIDUE LC6 109 CONECT C1 3 C4 C5 H1 CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C8 H3 CONECT C4 3 C1 C14 H4 CONECT C5 3 C1 C15 H5 CONECT C6 3 C9 C13 H6 CONECT C7 3 C2 C19 H7 CONECT C8 3 C3 C20 H8 CONECT C9 3 C6 C19 H9 CONECT C10 3 C11 C21 H10 CONECT C11 3 C10 C22 H11 CONECT C12 3 C16 C25 H12 CONECT C13 3 C6 C27 H13 CONECT C14 3 C4 C28 H14 CONECT C15 3 C5 C28 H15 CONECT C16 3 C12 C29 H16 CONECT C17 3 C22 C23 H17 CONECT C18 3 C26 C29 H18 CONECT C19 3 C7 C9 C20 CONECT C20 3 C8 C19 C27 CONECT C21 3 C10 C23 C35 CONECT C22 3 C11 C17 C36 CONECT C23 3 C17 C21 C38 CONECT C24 3 C30 C31 C41 CONECT C25 3 C12 C26 N50 CONECT C26 3 C18 C25 N53 CONECT C27 3 C13 C20 O61 CONECT C28 3 C14 C15 S62 CONECT C29 3 C16 C18 S63 CONECT C30 3 C24 C32 N49 CONECT C31 3 C24 C37 N48 CONECT C32 3 C30 C33 H19 CONECT C33 3 C32 C34 H20 CONECT C34 3 C33 C35 H21 CONECT C35 3 C21 C34 N49 CONECT C36 3 C22 N51 O55 CONECT C37 3 C31 O56 O60 CONECT C38 4 C23 H22 H23 H24 CONECT C39 4 N52 H25 H26 H27 CONECT C40 4 N52 H28 H29 H30 CONECT C41 4 C24 C42 H31 H32 CONECT C42 4 C41 C45 H33 H34 CONECT C43 4 C44 C47 H35 H36 CONECT C44 4 C43 N52 H37 H38 CONECT C45 4 C42 O61 H39 H40 CONECT C46 4 C47 S62 H41 H42 CONECT C47 4 C43 C46 N50 H43 CONECT N48 2 C31 N49 CONECT N49 3 C30 C35 N48 CONECT N50 3 C25 C47 H44 CONECT N51 3 C36 S63 H45 CONECT N52 3 C39 C40 C44 CONECT N53 3 C26 O54 O57 CONECT O54 1 N53 CONECT O55 1 C36 CONECT O56 2 C37 H47 CONECT O57 1 N53 CONECT O58 1 S63 CONECT O59 1 S63 CONECT O60 1 C37 CONECT O61 2 C27 C45 CONECT S62 2 C28 C46 CONECT S63 4 C29 N51 O58 O59 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C38 CONECT H23 1 C38 CONECT H24 1 C38 CONECT H25 1 C39 CONECT H26 1 C39 CONECT H27 1 C39 CONECT H28 1 C40 CONECT H29 1 C40 CONECT H30 1 C40 CONECT H31 1 C41 CONECT H32 1 C41 CONECT H33 1 C42 CONECT H34 1 C42 CONECT H35 1 C43 CONECT H36 1 C43 CONECT H37 1 C44 CONECT H38 1 C44 CONECT H39 1 C45 CONECT H40 1 C45 CONECT H41 1 C46 CONECT H42 1 C46 CONECT H43 1 C47 CONECT H44 1 N50 CONECT H45 1 N51 CONECT H47 1 O56 END HET LC6 109 HETNAM LC6 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)bu HETNAM 2 LC6 tan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-met HETNAM 3 LC6 hylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5 HETNAM 4 LC6 -a]pyridine-2-carboxylic acid FORMUL LC6 C47 H46 N6 O8 S2 RESIDUE LCA 38 CONECT P 4 O1P O5' O2P OXT CONECT O1P 2 P H1P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT C4 3 N9 C5 N3 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 N6 N1 CONECT C2' 4 C3' C1' O2' H2'1 CONECT N6 3 C6 H61 H62 CONECT C4' 4 C5' C3' C6' O4' CONECT C1' 4 N9 C2' O4' H1' CONECT C2 3 N1 N3 H2 CONECT N1 2 C6 C2 CONECT O4' 2 C4' C1' CONECT O2P 1 P CONECT N3 2 C4 C2 CONECT O3' 2 C3' HB CONECT OXT 2 P HA CONECT O2' 2 C6' C2' CONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H3' 1 C3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H61 1 N6 CONECT H62 1 N6 CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HB 1 O3' CONECT HA 1 OXT END HET LCA 38 HETNAM LCA [(1R,3R,4R,7S)-7-HYDROXY-3-(ADENIN-9-YL)-2,5-DIOXABICYC HETNAM 2 LCA LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL LCA C11 H14 N5 O7 P1 RESIDUE LCC 39 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' C6' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H41 H42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' O2' H2'1 CONECT O2' 2 C2' C6' CONECT O3' 2 C3' H3T CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT P 4 O5' O1P O2P OXT CONECT O1P 2 P H1P CONECT O2P 1 P CONECT OXT 2 P HXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H41 1 N4 CONECT H42 1 N4 CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H3T 1 O3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H1P 1 O1P CONECT HXT 1 OXT END HET LCC 39 HETNAM LCC [(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5-D HETNAM 2 LCC IOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL LCC C11 H16 N3 O8 P1 RESIDUE LCD 42 CONECT CAB 4 OAO H1 H2 H3 CONECT OAO 2 CAB CAV CONECT CAV 3 OAO CAK CAU CONECT CAK 3 CAV CAS H4 CONECT CAU 3 CAV OAN CAH CONECT OAN 2 CAU CAA CONECT CAA 4 OAN H5 H6 H7 CONECT CAH 3 CAU CAG H8 CONECT CAG 3 CAH CAS H9 CONECT CAS 3 CAK CAG CAF CONECT CAF 3 CAS CAX H10 CONECT CAX 3 CAF CAW OAQ CONECT CAW 3 CAX OAD CAZ CONECT OAD 1 CAW CONECT OAQ 2 CAX CAY CONECT CAY 3 OAQ CAL CAZ CONECT CAL 3 CAY CAT H11 CONECT CAZ 3 CAW CAY CAJ CONECT CAJ 3 CAZ CAI H12 CONECT CAI 3 CAJ CAT H13 CONECT CAT 3 CAL CAI OAP CONECT OAP 2 CAT CAM CONECT CAM 4 OAP CAR H14 H15 CONECT CAR 3 CAM OAE OAC CONECT OAE 1 CAR CONECT OAC 2 CAR H16 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAK CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAH CONECT H9 1 CAG CONECT H10 1 CAF CONECT H11 1 CAL CONECT H12 1 CAJ CONECT H13 1 CAI CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 OAC END HET LCD 42 HETNAM LCD {[(2Z)-2-(3,4-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1 HETNAM 2 LCD -benzofuran-6-yl]oxy}acetic acid FORMUL LCD C19 H16 O7 RESIDUE LCE 23 CONECT CAA 4 OAK HAA HAAA HAAB CONECT OAD 2 CAN H8 CONECT OAE 1 CAN CONECT OAF 1 CAU CONECT CLAG 1 CAT CONECT CLAH 1 CAT CONECT OAK 2 CAA CAP CONECT SAM 2 CAP CAQ CONECT CAN 3 OAD OAE CAR CONECT CAP 4 OAK SAM CAR HAP CONECT CAQ 4 SAM CAS CAT HAQ CONECT CAR 4 CAN CAP CAS HAR CONECT CAS 4 CAQ CAR CAU HAS CONECT CAT 4 CLAG CLAH CAQ CAU CONECT CAU 3 OAF CAS CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT H8 1 OAD END HET LCE 23 HETSYN LCE (1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicycl HETSYN 2 LCE o[3.2.0]heptane-4-carboxylic acid HETNAM LCE (1S,3S,4S,5S)-7,7-dichloro-3-methoxy-2-thiabicyclo[3.2. HETNAM 2 LCE 0]heptan-6-one-4-carboxylic acid FORMUL LCE C8 H8 Cl2 O4 S1 RESIDUE LCF 49 CONECT C1 3 C7 N C8 CONECT C2 4 C3 N H21 H22A CONECT C3 4 C2 C4 C10 C11 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 N CONECT C6 3 C5 C7 C12 CONECT C7 3 C1 C6 C18 CONECT N 3 C1 C2 C5 CONECT C8 4 C1 C9 H81 H82 CONECT C9 3 C8 O1 O2 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT C10 4 C3 H101 H102 H103 CONECT C11 4 C3 H111 H112 H113 CONECT C12 3 C6 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C7 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL1 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT CL1 1 C21 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO1 1 O1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 END HET LCF 49 HETSYN LCF LICOFELONE HETNAM LCF [6-(4-CHLOROPHENYL)-2,2-DIMETHYL-7-PHENYL-2,3-DIHYDRO-1 HETNAM 2 LCF H-PYRROLIZIN-5-YL]ACETIC ACID FORMUL LCF C23 H22 Cl1 N1 O2 RESIDUE LCG 39 CONECT P 4 OP1 O5' OP2 OP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C3' 4 C2' C4' O3' H3' CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT C4 3 N9 C5 N3 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 O6 N1 CONECT C2' 4 C3' C1' O2' H2' CONECT O6 1 C6 CONECT C4' 4 C5' C3' C6' O4' CONECT C1' 4 N9 C2' O4' H1' CONECT C2 3 N1 N2 N3 CONECT N1 3 C6 C2 H1 CONECT O4' 2 C4' C1' CONECT OP2 2 P HOP2 CONECT N2 3 C2 H21 H22 CONECT N3 2 C4 C2 CONECT O2' 2 C6' C2' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H3' 1 C3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H1 1 N1 CONECT HOP2 1 OP2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET LCG 39 HETNAM LCG [(1R,3R,4R,7S)-7-HYDROXY-3-(GUANIN-9-YL)-2,5-DIOXABICYC HETNAM 2 LCG LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL LCG C11 H14 N5 O8 P1 RESIDUE LCH 39 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' C6' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H41 H42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' O2' H2'1 CONECT O2' 2 C2' C6' CONECT O3' 2 C3' HA CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT P 4 O5' O1P O2P OXT CONECT O1P 1 P CONECT O2P 2 P HO1 CONECT OXT 2 P HXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H41 1 N4 CONECT H42 1 N4 CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT HA 1 O3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HXT 1 OXT CONECT HO1 1 O2P END HET LCH 39 HETNAM LCH [(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5-D HETNAM 2 LCH IOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL LCH C11 H16 N3 O8 P1 RESIDUE LCK 34 CONECT OXT 2 C H17 CONECT O2 1 C4 CONECT C4 3 O2 O1 C3 CONECT O1 2 C4 H18 CONECT C3 4 C4 C2 H3 H3A CONECT C2 3 C3 C1 NZ CONECT C1 4 C2 H1 H1A H1B CONECT NZ 2 C2 CE CONECT CE 4 NZ CD HE HEA CONECT CD 4 CE CG HD HDA CONECT CG 4 CD CB HG HGA CONECT CB 4 CG CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA HN HNA CONECT C 3 OXT CA O CONECT O 1 C CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HE 1 CE CONECT HEA 1 CE CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT H17 1 OXT CONECT H18 1 O1 END HET LCK 34 HETNAM LCK (Z)-N~6~-(2-carboxy-1-methylethylidene)-L-lysine FORMUL LCK C10 H18 N2 O4 RESIDUE LCL 32 CONECT C1 4 CL1 CL2 C2 H1 CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O4 H4 H5 CONECT O4 2 C4 H6 CONECT C5 4 C3 O5 C6 H7 CONECT O5 2 C5 H8 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H9 CONECT C8 3 C7 C9 H10 CONECT C9 3 C8 N9 C10 CONECT N9 3 C9 O9A O9B CONECT O9A 1 N9 CONECT O9B 1 N9 CONECT C10 3 C9 C11 H13 CONECT C11 3 C6 C10 H14 CONECT H1 1 C1 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 O4 CONECT H7 1 C5 CONECT H8 1 O5 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H13 1 C10 CONECT H14 1 C11 END HET LCL 32 HETSYN LCL L-Chloramphenicol HETNAM LCL 2,2-dichloro-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl) HETNAM 2 LCL propan-2-yl]acetamide FORMUL LCL C11 H12 Cl2 N2 O5 RESIDUE LCM 46 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O26 CONECT C3 3 C2 C4 O25 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N8 O9 CONECT N8 3 C7 C10 HN8 CONECT O9 1 C7 CONECT C10 4 N8 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 C16 O17 CONECT C16 3 C15 C18 C22 CONECT O17 1 C15 CONECT C18 3 C16 C19 O23 CONECT C19 3 C18 C20 O24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C16 C21 H22 CONECT O23 2 C18 HO23 CONECT O24 2 C19 HO24 CONECT O25 2 C3 HO25 CONECT O26 2 C2 HO26 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT HO25 1 O25 CONECT HO26 1 O26 END HET LCM 46 HETSYN LCM 4-LICAM HETNAM LCM N,N'-butane-1,4-diylbis(2,3-dihydroxybenzamide) FORMUL LCM C18 H20 N2 O6 RESIDUE LCN 21 CONECT C1 3 C2 O5 H1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET LCN 21 HETNAM LCN 1,5-anhydro-D-arabino-hex-1-enitol FORMUL LCN C6 H10 O5 RESIDUE LCO 4 CONECT CL 3 O1 O2 O3 CONECT O1 1 CL CONECT O2 1 CL CONECT O3 1 CL END HET LCO 4 HETNAM LCO CHLORATE ION FORMUL LCO Cl1 O3 1- RESIDUE LCP 5 CONECT CL 4 O1 O2 O3 O4 CONECT O1 1 CL CONECT O2 1 CL CONECT O3 1 CL CONECT O4 1 CL END HET LCP 5 HETNAM LCP PERCHLORATE ION FORMUL LCP Cl1 O4 1- RESIDUE LCS 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 2 C4A CA CONECT CA 3 N C CB CONECT C 3 CA O ND CONECT O 1 C CONECT ND 3 C OG HND CONECT OG 2 ND CB CONECT CB 4 CA OG HB1 HB2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HND 1 ND CONECT HB1 1 CB CONECT HB2 1 CB END HET LCS 36 HETNAM LCS [5-hydroxy-6-methyl-4-({[(4E)-3-oxo-1,2-oxazolidin-4-yl HETNAM 2 LCS idene]amino}methyl)pyridin-3-yl]methyl dihydrogen phosp HETNAM 3 LCS hate FORMUL LCS C11 H14 N3 O7 P1 RESIDUE LCT 26 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N13 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C19 CONECT C6 3 C1 C5 H4 CONECT O34 1 C32 CONECT C32 3 O34 C36 N30 CONECT C36 4 C32 H5 H6 H7 CONECT N30 3 C32 C22 H8 CONECT C22 3 N30 N23 S21 CONECT N23 2 C22 N24 CONECT N24 2 N23 C19 CONECT S21 2 C22 C19 CONECT C19 3 C5 N24 S21 CONECT N13 3 C2 O15 O17 CONECT O15 1 N13 CONECT O17 1 N13 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C36 CONECT H6 1 C36 CONECT H7 1 C36 CONECT H8 1 N30 END HET LCT 26 HETNAM LCT N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide FORMUL LCT C10 H8 N4 O3 S1 RESIDUE LCX 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA O HC1 HC2 CONECT O 2 C HO CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CX HZ CONECT CX 3 NZ OX1 OX2 CONECT OX1 2 CX HX1 CONECT OX2 1 CX CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HO 1 O CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HX1 1 OX1 END HET LCX 28 HETSYN LCX (5R)-5-AMINO-6-HYDROXYHEXYLCARBAMIC ACID HETNAM LCX CARBOXYLATED LYSINE FORMUL LCX C7 H16 N2 O3 RESIDUE LCY 15 CONECT C1 4 C2 C4 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 O2 N1 CONECT O2 1 C3 CONECT N1 3 C3 C4 C5 CONECT C4 3 C1 N1 O1 CONECT O1 1 C4 CONECT C5 4 N1 H5 H5A H5B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 END HET LCY 15 HETNAM LCY 1-methylpyrrolidine-2,5-dione FORMUL LCY C5 H7 N1 O2 RESIDUE LCZ 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O HC2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT O 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HC2 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 END HET LCZ 21 HETNAM LCZ (2S)-2-amino-4-methylpentanal FORMUL LCZ C6 H13 N1 O1 RESIDUE LD1 39 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 N10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 3 C8 N10 O11 CONECT N10 3 C2 C9 HN10 CONECT O11 1 C9 CONECT C12 3 C4 C13 N17 CONECT C13 4 C12 S14 C21 H13 CONECT S14 2 C13 C15 CONECT C15 3 S14 N16 N18 CONECT N16 3 C15 N17 C20 CONECT N17 2 C12 N16 CONECT N18 2 C15 N19 CONECT N19 2 N18 C20 CONECT C20 3 N16 N19 H20 CONECT C21 3 C13 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET LD1 39 HETNAM LD1 6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadi HETNAM 2 LD1 azin-6-yl]-2H-1,4-benzoxazin-3(4H)-one FORMUL LD1 C18 H13 N5 O2 S1 RESIDUE LD2 41 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 N10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 3 C8 N10 O11 CONECT N10 3 C2 C9 HN10 CONECT O11 1 C9 CONECT C12 3 C4 C13 N17 CONECT C13 4 C12 C21 H13 H13A CONECT S14 2 C15 HS14 CONECT C15 3 S14 N16 N18 CONECT N16 3 C15 N17 C20 CONECT N17 2 C12 N16 CONECT N18 2 C15 N19 CONECT N19 2 N18 C20 CONECT C20 3 N16 N19 H20 CONECT C21 3 C13 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HS14 1 S14 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET LD2 41 HETSYN LD2 6-[(1E)-N-(3-mercapto-4H-1,2,4-triazolo-4-yl)-2-phenyle HETSYN 2 LD2 thanimidoyl]-2H-1,4-benzooxazin-3(4H)-one HETNAM LD2 6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)et HETNAM 2 LD2 hanimidoyl]-2H-1,4-benzoxazin-3(4H)-one FORMUL LD2 C18 H15 N5 O2 S1 RESIDUE LDA 47 CONECT N1 4 O1 CM1 CM2 C1 CONECT O1 1 N1 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT CM2 4 N1 HM21 HM22 HM23 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET LDA 47 HETNAM LDA LAURYL DIMETHYLAMINE-N-OXIDE FORMUL LDA C14 H31 N1 O1 RESIDUE LDC 29 CONECT O1 1 C2 CONECT C2 3 O1 N3 N2 CONECT N3 2 C2 C3 CONECT C3 3 N3 N4 C4 CONECT N4 3 C3 HN41 HN42 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N2 H5 CONECT N2 3 C2 C5 C8 CONECT C8 4 N2 C9 O4 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 O3 C11 H10 CONECT O3 2 C10 HO3 CONECT C11 4 C10 O4 C12 H11 CONECT O4 2 C8 C11 CONECT C12 4 C11 O5 H121 H122 CONECT O5 2 C12 HO5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO3 1 O3 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO5 1 O5 END HET LDC 29 HETSYN LDC L-2'-DEOXYCYTIDINE HETNAM LDC 4-AMINO-1-(2-DEOXY-BETA-L-ERYTHRO-PENTOFURANOSYL)PYRIMI HETNAM 2 LDC DIN-2(1H)-ONE FORMUL LDC C9 H13 N3 O4 RESIDUE LDE 41 CONECT C1 4 C2 CG H1 H1A CONECT N1 3 C2 HN1 HN1A CONECT C2 4 C1 N1 P3 H2 CONECT P3 4 C2 C4 O31 O32 CONECT C4 4 P3 C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 3 C5 O61 O62 CONECT C7 4 C5 CG1 H7 H7A CONECT CD 3 OE1 OE2 CG1 CONECT CG 4 C1 CD1 CD2 HG CONECT O31 2 P3 HO31 CONECT O32 1 P3 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CG1 4 C7 CD HG1 HG1A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HG 1 CG CONECT HO31 1 O31 CONECT HO61 1 O61 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HOE2 1 OE2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 END HET LDE 41 HETSYN LDE L-LEU-D-GLU PHOSPHINATE PSEUDODIPEPTIDE HETNAM LDE (2R)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosp HETNAM 2 LDE horyl]methyl}pentanedioic acid FORMUL LDE C11 H22 N1 O6 P1 RESIDUE LDH 30 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE CH HNZ CONECT CH 4 NZ C1 HH1 HH2 CONECT C1 4 CH H11 H12 H13 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HNZ 1 NZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HXT 1 OXT END HET LDH 30 HETNAM LDH N~6~-ETHYL-L-LYSINE FORMUL LDH C8 H18 N2 O2 RESIDUE LDM 57 CONECT N1 4 O1 C1 CM1 CM2 CONECT O1 1 N1 CONECT C1 4 N1 C2 H1C1 H1C2 CONECT C3 4 C2 N2 H3C1 H3C2 CONECT C4 3 C5 N2 O2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C10 4 C11 C9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT CM2 4 N1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT N2 3 C3 C4 H2 CONECT C14 4 C15 C13 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT O2 1 C4 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C13 4 C12 C14 H131 H132 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H2 1 N2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 END HET LDM 57 HETSYN LDM [3-(DODECANOYLAMINO)PROPYL](HYDROXY)DIMETHYLAMMONIUM HETNAM LDM 3-LAURYLAMIDO-N,N'-DIMETHYLPROPYLAMINOXYDE FORMUL LDM C17 H36 N2 O2 RESIDUE LDN 53 CONECT CAA 3 CAB CAI HAA CONECT CAB 3 CAA CAJ HAB CONECT CAC 3 CAD NAR HAC CONECT CAD 3 CAC CAY HAD CONECT CAE 3 CAG CAV HAE CONECT CAF 3 CAH CAV HAF CONECT CAG 3 CAE CAX HAG CONECT CAH 3 CAF CAX HAH CONECT CAI 3 CAA CBA HAI CONECT CAJ 3 CAB CBB HAJ CONECT CAK 3 NAS CAW HAK CONECT CAL 3 NAT CAZ HAL CONECT CAM 3 CAW NBE HAM CONECT CAN 4 CAP NAU HAN HANA CONECT CAO 4 CAQ NAU HAO HAOA CONECT CAP 4 CAN NBD HAP HAPA CONECT CAQ 4 CAO NBD HAQ HAQA CONECT NAR 2 CAC CBA CONECT NAS 2 CAK CBC CONECT NAT 2 CAL NBE CONECT NAU 3 CAN CAO HNAU CONECT CAV 3 CAE CAF CAW CONECT CAW 3 CAK CAM CAV CONECT CAX 3 CAG CAH NBD CONECT CAY 3 CAD CAZ CBB CONECT CAZ 3 CAL CAY CBC CONECT CBA 3 CAI NAR CBB CONECT CBB 3 CAJ CAY CBA CONECT CBC 3 NAS CAZ NBE CONECT NBD 3 CAP CAQ CAX CONECT NBE 3 CAM NAT CBC CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAU 1 NAU END HET LDN 53 HETNAM LDN 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3 HETNAM 2 LDN -yl]quinoline FORMUL LDN C25 H22 N6 RESIDUE LDO 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD OZ HE1 HE2 CONECT OZ 2 CE HOZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HOZ 1 OZ CONECT HXT 1 OXT END HET LDO 23 HETNAM LDO 6-HYDROXY-L-NORLEUCINE FORMUL LDO C6 H13 N1 O3 RESIDUE LDP 22 CONECT C7 4 C1 C8 H71 H72 CONECT C1 3 C7 C2 C6 CONECT C4 3 C5 C3 O2 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C3 3 C4 C2 O1 CONECT O1 2 C3 HO1 CONECT O2 2 C4 HO2 CONECT C8 4 C7 N1 H81 H82 CONECT N1 3 C8 HN11 HN12 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET LDP 22 HETSYN LDP DOPAMINE HETNAM LDP L-DOPAMINE FORMUL LDP C8 H11 N1 O2 RESIDUE LDR 24 CONECT OAA 1 CAK CONECT CAB 3 CAD CAF HAB CONECT CAC 3 CAE CAG HAC CONECT CAD 3 CAB CAH HAD CONECT CAE 3 CAC CAI HAE CONECT CAF 3 CAB CAL HAF CONECT CAG 3 CAC CAM HAG CONECT CAH 3 CAD CAN HAH CONECT CAI 3 CAE CAO HAI CONECT NAJ 3 CAK CAL HNAJ CONECT CAK 3 OAA NAJ CAM CONECT CAL 3 CAF NAJ CAN CONECT CAM 3 CAG CAK CAO CONECT CAN 3 CAH CAL CAO CONECT CAO 3 CAI CAM CAN CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HNAJ 1 NAJ END HET LDR 24 HETNAM LDR phenanthridin-6(5H)-one FORMUL LDR C13 H9 N1 O1 RESIDUE LDT 36 CONECT C2 3 C4 C5 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C2 C7 O15 CONECT C5 3 C2 C6 F9 CONECT C6 3 C3 C5 H6 CONECT C7 3 C3 C4 C11 CONECT BR8 1 C25 CONECT F9 1 C5 CONECT C11 3 C7 S16 N17 CONECT C13 4 N17 C24 H131 H132 CONECT F14 1 C27 CONECT O15 2 C4 C20 CONECT S16 1 C11 CONECT N17 3 C11 C13 H17 CONECT C20 4 O15 C32 H201 H202 CONECT C24 3 C13 C26 C27 CONECT C25 3 BR8 C28 C29 CONECT C26 3 C24 C29 H26 CONECT C27 3 F14 C24 C28 CONECT C28 3 C25 C27 H28 CONECT C29 3 C25 C26 H29 CONECT C32 3 C20 O33 O34 CONECT O33 2 C32 H33 CONECT O34 1 C32 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 N17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 O33 END HET LDT 36 HETSYN LDT [2-(4-BROMO-2-FLUORO-BENZYLTHIOCARBAMOYL)-5-FLUORO-PHEN HETSYN 2 LDT OXY]-ACETIC ACID HETNAM LDT IDD594 FORMUL LDT C16 H12 Br1 F2 N1 O3 S1 RESIDUE LDU 20 CONECT O2 2 C4 H2 CONECT C4 4 O2 C3 C5 H4 CONECT C3 4 C4 O1 C2 H3 CONECT O1 2 C3 H1 CONECT C2 4 C3 N H21C H22C CONECT N 3 C2 C5 H CONECT C5 4 C4 N C6 H5 CONECT C6 4 C5 O H61C H62C CONECT O 2 C6 HA CONECT H2 1 O2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H1 1 O1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H 1 N CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HA 1 O END HET LDU 20 HETNAM LDU DIDEOXY-IMINO-LYXITOL FORMUL LDU C5 H11 N1 O3 RESIDUE LDY 20 CONECT C5 4 O5 C4 H5 H5A CONECT O5 2 C5 C1 CONECT C1 4 O5 C2 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT O1 2 C1 HO1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT HO1 1 O1 END HET LDY 20 HETNAM LDY alpha-D-lyxopyranose FORMUL LDY C5 H10 O5 RESIDUE LDZ 75 CONECT C4 3 C5 C3 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C1 H5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C7 CONECT C7 4 C3 O8 H6 H7 CONECT O8 2 C7 C9 CONECT C9 3 O8 O31 N10 CONECT O31 1 C9 CONECT N10 3 C9 C11 H8 CONECT C11 4 N10 C12 C30 H9 CONECT C12 3 C11 O32 N13 CONECT O32 1 C12 CONECT C30 4 C11 C31 H34 H35 CONECT C31 4 C30 C32 C33 H36 CONECT C32 4 C31 H37 H38 H39 CONECT C33 4 C31 H40 H41 H42 CONECT N13 3 C12 C14 H10 CONECT C14 4 N13 C15 C24 H11 CONECT C15 3 C14 O34 N16 CONECT O34 1 C15 CONECT C24 4 C14 C25 H25 H26 CONECT C25 4 C24 C26 C27 H27 CONECT C26 4 C25 H28 H29 H30 CONECT C27 4 C25 H31 H32 H33 CONECT N16 3 C15 C17 H12 CONECT C17 4 N16 C22 C18 H13 CONECT C22 3 C17 O33 H23 CONECT C18 4 C17 C19 H14 H15 CONECT C19 4 C18 C20 C21 H16 CONECT C20 4 C19 H17 H18 H19 CONECT C21 4 C19 H20 H21 H22 CONECT O33 1 C22 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 N10 CONECT H9 1 C11 CONECT H34 1 C30 CONECT H35 1 C30 CONECT H36 1 C31 CONECT H37 1 C32 CONECT H38 1 C32 CONECT H39 1 C32 CONECT H40 1 C33 CONECT H41 1 C33 CONECT H42 1 C33 CONECT H10 1 N13 CONECT H11 1 C14 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H28 1 C26 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C27 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H12 1 N16 CONECT H13 1 C17 CONECT H23 1 C22 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C21 END HET LDZ 75 HETNAM LDZ N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-4-methyl-1-oxo HETNAM 2 LDZ pentan-2-yl]-L-leucinamide FORMUL LDZ C26 H41 N3 O5 RESIDUE LE1 20 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA C9 C8 SG CONECT C9 4 CB H9 H9A H9B CONECT C8 4 CB H8 H8A H8B CONECT SG 2 CB HSG CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HSG 1 SG CONECT HXT 1 OXT END HET LE1 20 HETSYN LE1 L-LE1ICILLAMINE HETNAM LE1 3-sulfanyl-L-valine FORMUL LE1 C5 H11 N1 O2 S1 RESIDUE LE2 22 CONECT C 3 N S H10 CONECT N 3 C C1 H11 CONECT S 1 C CONECT C1 4 N C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C CONECT H11 1 N END HET LE2 22 HETSYN LE2 Phenylethyl isothiocyanate, bound form; N-(2-phenylethy HETSYN 2 LE2 l)thiocarbamyl group HETNAM LE2 N-(2-phenylethyl)thioformamide FORMUL LE2 C9 H11 N1 S1 RESIDUE LE3 23 CONECT C 3 N S H12 CONECT N 3 C C1 H13 CONECT S 1 C CONECT C1 4 N C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 S5 H4 H4A CONECT S5 3 C4 O5A C5B CONECT O5A 1 S5 CONECT C5B 4 S5 H5B H5BA H5BB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H5BB 1 C5B CONECT H12 1 C CONECT H13 1 N END HET LE3 23 HETSYN LE3 L-Sulforaphane, bound form HETNAM LE3 N-{4-[(R)-methylsulfinyl]butyl}thioformamide FORMUL LE3 C6 H13 N1 O1 S2 RESIDUE LEA 17 CONECT C2 3 O2 C3 O1 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT O1 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET LEA 17 HETSYN LEA VALERIC ACID HETNAM LEA PENTANOIC ACID FORMUL LEA C5 H10 O2 RESIDUE LEC 42 CONECT C8 4 C7 H8 H8A H8B CONECT C7 3 C8 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C2 HN2 CONECT C2 4 N2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 C1' CONECT C1' 3 O1 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N1' C5' CONECT N1' 3 C4' O2' O1' CONECT O2' 1 N1' CONECT O1' 1 N1' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET LEC 42 HETNAM LEC N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-( HETNAM 2 LEC 4-nitrophenoxy)oxan-3-yl]ethanamide FORMUL LEC C14 H18 N2 O8 RESIDUE LED 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 3 CG OE HD2 CONECT OE 1 CD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD2 1 CD2 CONECT HXT 1 OXT END HET LED 21 HETNAM LED (4R)-5-OXO-L-LEUCINE FORMUL LED C6 H11 N1 O3 RESIDUE LEE 55 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT N1 3 CD CA1 H1 CONECT CA1 4 N1 CB1 C7 HA1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 C1 CONECT C1 4 SG C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 CA1 O1 N2 CONECT O1 1 C7 CONECT N2 3 C7 CA2 H3 CONECT CA2 4 N2 C8 HA2 HA3 CONECT C8 3 CA2 O2 OXT1 CONECT O2 1 C8 CONECT OXT1 2 C8 HXT1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H3 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HXT1 1 OXT1 END HET LEE 55 HETNAM LEE L-gamma-glutamyl-S-hexyl-L-cysteinylglycine FORMUL LEE C16 H29 N3 O6 S1 RESIDUE LEF 22 CONECT CD1 4 CG F1 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CG 4 CD1 CD2 CB HG CONECT CB 4 CG CA HB3 HB2 CONECT N 3 CA H H2 CONECT CA 4 CB N C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT F1 1 CD1 CONECT OXT 2 C HXT CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HG 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT END HET LEF 22 HETNAM LEF (4S)-5-FLUORO-L-LEUCINE FORMUL LEF C6 H12 F1 N1 O2 RESIDUE LEG 36 CONECT C27 4 C24 H271 H272 H273 CONECT C24 4 C27 C21 H241 H242 CONECT C21 4 C24 C18 H211 H212 CONECT C18 4 C21 C15 H181 H182 CONECT C15 4 C18 C14 H151 H152 CONECT C14 4 C15 C1 H141 H142 CONECT C1 3 C14 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 C11 CONECT C11 3 C4 O13 C12 CONECT O13 1 C11 CONECT C12 3 C11 C33 H12 CONECT C33 3 C12 H331 H332 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H331 1 C33 CONECT H332 1 C33 END HET LEG 36 HETNAM LEG 1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE FORMUL LEG C15 H20 O1 RESIDUE LEH 64 CONECT O3 1 C7 CONECT C7 3 O3 N1 C8 CONECT N1 3 C7 C6 HN1 CONECT C6 4 N1 C5 C1 H6 CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 C2 H4 CONECT C3 4 C4 H3 H3A H3B CONECT C2 4 C4 H2 H2A H2B CONECT C1 3 C6 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 N2 H18 H18A CONECT N2 3 C18 C20 C19 CONECT C20 3 N2 C21 H20 CONECT C21 3 C20 N3 H21 CONECT N3 2 C21 C19 CONECT C19 3 N2 N3 H19 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H19 1 C19 END HET LEH 64 HETNAM LEH N-[12-(1H-imidazol-1-yl)dodecanoyl]-L-leucine FORMUL LEH C21 H37 N3 O3 RESIDUE LEI 20 CONECT N 3 CA HN HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA C8 C9 SG CONECT C8 4 CB H8 H8A H8B CONECT C9 4 CB H9 H9A H9B CONECT SG 2 CB HSG CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HSG 1 SG CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET LEI 20 HETSYN LEI D-PENICILLAMINE HETNAM LEI 3-sulfanyl-D-valine FORMUL LEI C5 H11 N1 O2 S1 RESIDUE LEM 24 CONECT O 1 C CONECT C 3 O CZ CA CONECT CZ 4 C HZ HZA HZB CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD2 HD2A HD2B CONECT CD1 4 CG HD1 HD1A HD1B CONECT HZ 1 CZ CONECT HZA 1 CZ CONECT HZB 1 CZ CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 END HET LEM 24 HETSYN LEM Deoxy-methyl-leucine HETNAM LEM (3S)-3-amino-5-methylhexan-2-one FORMUL LEM C7 H15 N1 O1 RESIDUE LEN 19 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CG 4 CD2 CD1 CB HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N HA1 HA2 CONECT N 3 CA HN1 HN2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HN1 1 N CONECT HN2 1 N END HET LEN 19 HETNAM LEN 3-METHYLBUTAN-1-AMINE FORMUL LEN C5 H13 N1 RESIDUE LEO 27 CONECT C2 4 C6 C7 H21 H22 CONECT C3 4 C5 C7 C8 O14 CONECT C4 4 C5 C6 H41 H42 CONECT C5 4 C3 C4 H51 H52 CONECT C6 4 C2 C4 C17 H6 CONECT C7 4 C2 C3 O14 H7 CONECT C8 4 C3 H81 H82 H83 CONECT O14 2 C3 C7 CONECT C17 3 C6 C21 C22 CONECT C21 3 C17 H211 H212 CONECT C22 4 C17 H221 H222 H223 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET LEO 27 HETNAM LEO D-LIMONENE 1,2-EPOXIDE FORMUL LEO C10 H16 O1 RESIDUE LEP 28 CONECT C 3 N O CA CONECT N 3 C HN HNA CONECT O 1 C CONECT P 4 N1 O1 O2 O3 CONECT N1 3 P CA HN1 CONECT O1 2 P HO1 CONECT O2 2 P HO2 CONECT O3 1 P CONECT CA 4 C N1 CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT HN 1 N CONECT HNA 1 N CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 END HET LEP 28 HETSYN LEP P-Leu-NH2 HETNAM LEP N~2~-phosphono-L-leucinamide FORMUL LEP C6 H15 N2 O4 P1 RESIDUE LET 52 CONECT O7 1 C8 CONECT O4 2 C11 H4 CONECT C11 3 O4 O3 C10 CONECT O3 1 C11 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 3 O7 C9 C7 CONECT C7 4 C8 O6 H7C1 H7C2 CONECT O6 2 C7 C5 CONECT C5 4 O6 C4 H5C1 H5C2 CONECT C4 3 C5 C3 NZ CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT NZ 2 C4 CE CONECT CE 4 NZ CD HEC1 HEC2 CONECT CD 4 CE CG HDC1 HDC2 CONECT CG 4 CD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H4 1 O4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1 1 O1 CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET LET 52 HETSYN LET 2-AMINO-6-[3-CARBOXY-1-(4-CARBOXY-2-OXO-BUTOXYMETHYL)-P HETSYN 2 LET ROPYLIDENEAMINO]-HEXANOIC ACID HETNAM LET (Z)-N^6-{3-CARBOXY-1-[(4-CARBOXY-2-OXOBUTOXY)METHYL]PRO HETNAM 2 LET PYLIDENE}-L-LYSINE FORMUL LET C16 H26 N2 O8 RESIDUE LEU 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET LEU 22 HETNAM LEU LEUCINE FORMUL LEU C6 H13 N1 O2 RESIDUE LEW 45 CONECT C18 3 C17 C13 C9 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 C12 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C18 C10 C8 CONECT C8 3 C9 C7 N3 CONECT C7 3 C8 N1 H7 CONECT N3 2 C8 N2 CONECT N2 2 N3 N1 CONECT N1 3 C7 N2 C1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET LEW 45 HETNAM LEW 1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-tria HETNAM 2 LEW zole FORMUL LEW C18 H19 N3 O5 RESIDUE LEX 25 CONECT C 3 O CA CAC CONECT N 3 CA HN H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CAC 4 C HAC OXT HACA CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HAC 1 CAC CONECT OXT 2 CAC HXT CONECT HACA 1 CAC CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HXT 1 OXT CONECT H2 1 N END HET LEX 25 HETNAM LEX (3S)-3-amino-1-hydroxy-5-methylhexan-2-one FORMUL LEX C7 H15 N1 O2 RESIDUE LF0 57 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 C18 CONECT C3 3 C2 N1 C17 CONECT N1 2 C3 C5 CONECT C5 3 N1 C6 C16 CONECT C6 3 C1 C5 C13 CONECT C7 3 C1 C8 C12 CONECT C8 3 C7 C9 H1 CONECT C9 3 C8 C10 H2 CONECT C10 3 C9 C11 O27 CONECT C11 3 C10 C12 C21 CONECT C12 3 C7 C11 H3 CONECT C13 3 C6 C14 H4 CONECT C14 3 C13 C15 H5 CONECT C15 3 C14 C16 H6 CONECT C16 3 C5 C15 H7 CONECT C17 4 C3 H8 H9 H10 CONECT C18 4 C2 C19 O22 H11 CONECT C19 3 C18 O20 O21 CONECT O20 2 C19 H12 CONECT O21 1 C19 CONECT O22 2 C18 C23 CONECT C23 4 O22 C24 C25 C26 CONECT C24 4 C23 H13 H14 H15 CONECT C25 4 C23 H16 H17 H18 CONECT C26 4 C23 H19 H20 H21 CONECT O27 2 C10 C4 CONECT C4 4 O27 C20 H22 H23 CONECT C20 4 C4 C21 H24 H25 CONECT C21 4 C11 C20 H26 H27 CONECT H1 1 C8 CONECT H2 1 C9 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 O20 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C4 CONECT H23 1 C4 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C21 END HET LF0 57 HETNAM LF0 (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-meth HETNAM 2 LF0 ylquinolin-3-yl]ethanoic acid FORMUL LF0 C25 H27 N1 O4 RESIDUE LF2 49 CONECT C1 3 C2 C6 BR1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 N16 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C13 3 C3 C14 C27 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 N16 C33 CONECT N16 2 C4 C15 CONECT BR1 1 C1 CONECT C18 4 C14 C19 O20 H4 CONECT C19 3 C18 O25 O26 CONECT O20 2 C18 C21 CONECT C21 4 O20 C22 C23 C24 CONECT C22 4 C21 H5 H6 H7 CONECT C23 4 C21 H8 H9 H10 CONECT C24 4 C21 H11 H12 H13 CONECT O25 1 C19 CONECT O26 2 C19 H14 CONECT C27 3 C13 C28 C32 CONECT C28 3 C27 C29 H15 CONECT C29 3 C28 C30 H16 CONECT C30 3 C29 C31 CL1 CONECT C31 3 C30 C32 H17 CONECT C32 3 C27 C31 H18 CONECT C33 4 C15 H19 H20 H21 CONECT CL1 1 C30 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C18 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 O26 CONECT H15 1 C28 CONECT H16 1 C29 CONECT H17 1 C31 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 C33 END HET LF2 49 HETNAM LF2 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl] HETNAM 2 LF2 (tert-butoxy)ethanoic acid FORMUL LF2 C22 H21 Br1 Cl1 N1 O3 RESIDUE LF7 47 CONECT O20 1 C14 CONECT C14 3 O20 N15 C13 CONECT N15 3 C14 C19 C16 CONECT C19 4 N15 C18 H1 H2 CONECT C18 4 C19 C17 H3 H4 CONECT C17 4 C18 C16 H5 H6 CONECT C16 4 N15 C17 C20 H7 CONECT C20 2 C16 N2 CONECT N2 1 C20 CONECT C13 4 C14 N12 H10 H11 CONECT N12 3 C13 C7 H12 CONECT C7 4 N12 C8 C9 C6 CONECT C8 4 C7 C1 H14 H15 CONECT C1 4 C8 C2 C21 H16 CONECT C2 4 C1 C10 H17 H18 CONECT C10 4 C2 C9 C5 H19 CONECT C9 4 C7 C10 H20 H21 CONECT C5 4 C10 C3 H22 H23 CONECT C21 4 C1 C3 H24 H25 CONECT C3 4 C5 C21 O4 C6 CONECT O4 2 C3 H26 CONECT C6 4 C7 C3 H27 H28 CONECT H1 1 C19 CONECT H2 1 C19 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C16 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 N12 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C1 CONECT H17 1 C2 CONECT H18 1 C2 CONECT H19 1 C10 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 O4 CONECT H27 1 C6 CONECT H28 1 C6 END HET LF7 47 HETSYN LF7 Vildagliptin HETNAM LF7 (2S)-1-{N-[(1R,3S,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~ HETNAM 2 LF7 ]dec-1-yl]glycyl}pyrrolidine-2-carbonitrile FORMUL LF7 C17 H25 N3 O2 RESIDUE LF8 62 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C16 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C24 CONECT C6 3 N1 C5 C15 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H1 CONECT C9 3 C8 C10 H2 CONECT C10 3 C9 C11 CL CONECT C11 3 C10 C12 H3 CONECT C12 3 C7 C11 H4 CONECT CL 1 C10 CONECT C14 4 C3 H5 H6 H7 CONECT C15 4 C6 H8 H9 H10 CONECT C16 3 C2 C17 C21 CONECT C17 3 C16 C18 H11 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 C23 CONECT C21 3 C16 C20 H13 CONECT C22 4 C19 H14 H15 H16 CONECT C23 4 C20 H17 H18 H19 CONECT C24 4 C5 C25 O26 H20 CONECT C25 3 C24 O33 O34 CONECT O26 2 C24 C27 CONECT C27 4 O26 C28 C29 C30 CONECT C28 4 C27 H21 H22 H23 CONECT C29 4 C27 H24 H25 H26 CONECT C30 4 C27 H27 H28 H29 CONECT O33 1 C25 CONECT O34 2 C25 H30 CONECT H1 1 C8 CONECT H2 1 C9 CONECT H3 1 C11 CONECT H4 1 C12 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C30 CONECT H30 1 O34 END HET LF8 62 HETNAM LF8 (2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphen HETNAM 2 LF8 yl)-2,5-dimethylpyridin-3-yl]ethanoic acid FORMUL LF8 C27 H30 Cl1 N1 O3 RESIDUE LF9 59 CONECT C1 3 C2 N1 C24 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 N1 C14 CONECT N1 2 C1 C5 CONECT C7 3 C3 C8 C12 CONECT C8 3 C7 C9 H1 CONECT C9 3 C8 C10 H2 CONECT C10 3 C9 C11 H3 CONECT C11 3 C10 C12 H4 CONECT C12 3 C7 C11 H5 CONECT C13 4 C2 H6 H7 H8 CONECT C14 4 C5 H9 H10 H11 CONECT C15 4 C4 C16 O17 H12 CONECT C16 3 C15 O18 O19 CONECT O17 2 C15 C20 CONECT O18 1 C16 CONECT O19 2 C16 H13 CONECT C20 4 O17 C21 C22 C23 CONECT C21 4 C20 H14 H15 H16 CONECT C22 4 C20 H17 H18 H19 CONECT C23 4 C20 H20 H21 H22 CONECT C24 3 C1 N2 N3 CONECT N2 3 C24 C26 H23 CONECT C26 3 N2 C27 C29 CONECT C27 3 C26 N3 C30 CONECT N3 2 C24 C27 CONECT C29 3 C26 C31 H25 CONECT C30 3 C27 C32 H26 CONECT C31 3 C29 C32 H27 CONECT C32 3 C30 C31 CL CONECT CL 1 C32 CONECT H1 1 C8 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 O19 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 N2 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 C31 END HET LF9 59 HETNAM LF9 (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5- HETNAM 2 LF9 dimethyl-4-phenylpyridin-3-yl]ethanoic acid FORMUL LF9 C26 H26 Cl1 N3 O3 RESIDUE LFA 62 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET LFA 62 HETSYN LFA LIPID FRAGMENT HETNAM LFA EICOSANE FORMUL LFA C20 H42 RESIDUE LFC 24 CONECT O1A 1 C1 CONECT C1 3 O1A O1B C2 CONECT O1B 2 C1 HO1B CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O5 2 C5 HO5 CONECT HO1B 1 O1B CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO5 1 O5 END HET LFC 24 HETNAM LFC 6-DEOXY-L-GALACTONIC ACID FORMUL LFC C6 H12 O6 RESIDUE LFD 64 CONECT OAA 1 CBA CONECT CLB 1 CBB CONECT CLC 1 CBD CONECT CLD 1 CBE CONECT CLE 1 CBF CONECT CAF 3 CAO NAX HAF CONECT CAG 3 CAN CBB HAG CONECT CAH 3 CAK CBC HAH CONECT CAI 3 CAL CBC HAI CONECT CAJ 3 CAM CBD HAJ CONECT CAK 3 CAH CBG HAK CONECT CAL 3 CAI CBG HAL CONECT CAM 3 CAJ CBH HAM CONECT CAN 3 CAG CBI HAN CONECT CAO 3 CAF NBM HAO CONECT CAP 3 NAX NBM HAP CONECT CAQ 3 CBB CBF HAQ CONECT CAR 3 CBE CBH HAR CONECT CAS 4 CAU NBK HAS HASA CONECT CAT 4 CAV NBK HAT HATA CONECT CAU 4 CAS NBL HAU HAUA CONECT CAV 4 CAT NBL HAV HAVA CONECT CAW 4 CBJ NBM HAW HAWA CONECT NAX 2 CAF CAP CONECT NAY 3 CBA CBC HNAY CONECT OAZ 2 CBA CBJ CONECT CBA 3 OAA NAY OAZ CONECT CBB 3 CLB CAG CAQ CONECT CBC 3 CAH CAI NAY CONECT CBD 3 CLC CAJ CBE CONECT CBE 3 CLD CAR CBD CONECT CBF 3 CLE CAQ CBI CONECT CBG 3 CAK CAL NBK CONECT CBH 3 CAM CAR NBL CONECT CBI 3 CAN CBF CBJ CONECT CBJ 4 CAW OAZ CBI HBJ CONECT NBK 3 CAS CAT CBG CONECT NBL 3 CAU CAV CBH CONECT NBM 3 CAO CAP CAW CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HNAY 1 NAY CONECT HBJ 1 CBJ END HET LFD 64 HETNAM LFD (1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl { HETNAM 2 LFD 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamat HETNAM 3 LFD e FORMUL LFD C28 H25 Cl4 N5 O2 RESIDUE LFN 31 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT C10 3 N1 C4A N10 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C10 C4 N5 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C9A 3 C5A C9 N10 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C9A C8 H9 CONECT N10 3 C10 C9A C1' CONECT C1' 4 N10 H1'1 H1'2 H1'3 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' END HET LFN 31 HETSYN LFN 7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE HETNAM LFN LUMIFLAVIN FORMUL LFN C13 H12 N4 O2 RESIDUE LFR 24 CONECT C1 4 C2 O1 H1C1 H1C2 CONECT C2 4 C1 C3 O2 O5 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 H1 CONECT O2 2 C2 H2 CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C2 C5 CONECT O6 2 C6 H6 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1 1 O1 CONECT H2 1 O2 CONECT HA 1 O3 CONECT HB 1 O4 CONECT H6 1 O6 END HET LFR 24 HETNAM LFR BETA-L-FRUCTO-FURANOSE FORMUL LFR C6 H12 O6 RESIDUE LFS 49 CONECT CAA 4 CAY HAA HAAA HAAB CONECT CAB 4 CAY HAB HABA HABB CONECT OAC 1 CAT CONECT FAD 1 CAU CONECT CAE 3 CAN NAQ HAE CONECT CAF 3 CAJ CAU HAF CONECT CAG 3 CAK CAU HAG CONECT CAH 3 CAL CAV HAH CONECT CAI 3 CAM CAV HAI CONECT CAJ 3 CAF CAX HAJ CONECT CAK 3 CAG CAX HAK CONECT CAL 3 CAH CAW HAL CONECT CAM 3 CAI CAW HAM CONECT CAN 3 CAE NBA HAN CONECT CAO 3 NAQ NBA HAO CONECT CAP 4 CAZ NBA HAP HAPA CONECT NAQ 2 CAE CAO CONECT NAR 3 CAT CAV HNAR CONECT OAS 2 CAT CAZ CONECT CAT 3 OAC NAR OAS CONECT CAU 3 FAD CAF CAG CONECT CAV 3 CAH CAI NAR CONECT CAW 3 CAL CAM CAY CONECT CAX 3 CAJ CAK CAZ CONECT CAY 4 CAA CAB CAW HAY CONECT CAZ 4 CAP OAS CAX HAZ CONECT NBA 3 CAN CAO CAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAR 1 NAR CONECT HAY 1 CAY CONECT HAZ 1 CAZ END HET LFS 49 HETNAM LFS (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-iso HETNAM 2 LFS propylphenylcarbamate FORMUL LFS C21 H22 F1 N3 O2 RESIDUE LFT 49 CONECT CAA 4 CAY HAA HAAA HAAB CONECT CAB 4 CAY HAB HABA HABB CONECT OAC 1 CAT CONECT CLD 1 CAU CONECT CAE 3 CAN NAQ HAE CONECT CAF 3 CAJ CAU HAF CONECT CAG 3 CAK CAU HAG CONECT CAH 3 CAL CAV HAH CONECT CAI 3 CAM CAV HAI CONECT CAJ 3 CAF CAX HAJ CONECT CAK 3 CAG CAX HAK CONECT CAL 3 CAH CAW HAL CONECT CAM 3 CAI CAW HAM CONECT CAN 3 CAE NBA HAN CONECT CAO 3 NAQ NBA HAO CONECT CAP 4 CAZ NBA HAP HAPA CONECT NAQ 2 CAE CAO CONECT NAR 3 CAT CAV HNAR CONECT OAS 2 CAT CAZ CONECT CAT 3 OAC NAR OAS CONECT CAU 3 CLD CAF CAG CONECT CAV 3 CAH CAI NAR CONECT CAW 3 CAL CAM CAY CONECT CAX 3 CAJ CAK CAZ CONECT CAY 4 CAA CAB CAW HAY CONECT CAZ 4 CAP OAS CAX HAZ CONECT NBA 3 CAN CAO CAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAR 1 NAR CONECT HAY 1 CAY CONECT HAZ 1 CAZ END HET LFT 49 HETNAM LFT (1S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl [4-(p HETNAM 2 LFT ropan-2-yl)phenyl]carbamate FORMUL LFT C21 H22 Cl1 N3 O2 RESIDUE LFX 46 CONECT C 3 O O03 C17 CONECT F 1 C11 CONECT N 3 C07 C08 C16 CONECT O 1 C CONECT C01 4 N01 C07 H01 H01A CONECT N01 3 C01 C02 C04 CONECT O01 2 C06 C09 CONECT C02 4 N01 C08 H02 H02A CONECT N02 3 C03 C05 C12 CONECT O02 1 C15 CONECT C03 4 N02 C09 C14 H03 CONECT O03 2 C HO03 CONECT C04 3 N01 C06 C11 CONECT C05 3 N02 C06 C10 CONECT C06 3 O01 C04 C05 CONECT C07 4 N C01 H07 H07A CONECT C08 4 N C02 H08 H08A CONECT C09 4 O01 C03 H09 H09A CONECT C10 3 C05 C13 C15 CONECT C11 3 F C04 C13 CONECT C12 3 N02 C17 H12 CONECT C13 3 C10 C11 H13 CONECT C14 4 C03 H14 H14A H14B CONECT C15 3 O02 C10 C17 CONECT C16 4 N H16 H16A H16B CONECT C17 3 C C12 C15 CONECT HO03 1 O03 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET LFX 46 HETSYN LFX Levofloxacin HETNAM LFX (3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox HETNAM 2 LFX o-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carb HETNAM 3 LFX oxylic acid FORMUL LFX C18 H20 F1 N3 O4 RESIDUE LG 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 O6 C5 N1 CONECT O6 1 C6 CONECT C5 3 N7 C6 C4 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET LG 38 HETNAM LG L-GUANOSINE-5'-MONOPHOSPHATE FORMUL LG C10 H14 N5 O8 P1 RESIDUE LG0 66 CONECT C13 3 C12 N1 C8 CONECT C18 3 C16 C22 H18 CONECT C17 4 C16 C21 C23 C9 CONECT C16 3 C18 C17 C14 CONECT C15 4 O1 H15 H15A H15B CONECT C19 4 C20 C12 H19 H19A CONECT C20 4 C19 N5 H20 H20A CONECT C21 4 C17 C9 H21 H21A CONECT C22 3 C18 C7 H22 CONECT C23 4 C17 N2 H23 H23A CONECT C11 4 C10 F1 F2 F3 CONECT C12 3 C13 C19 C10 CONECT C27 4 N2 C30 H27 H27A CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C13 C4 N6 CONECT N6 2 N1 C10 CONECT N5 3 C20 C7 C8 CONECT C7 3 C22 N5 C44 CONECT C44 3 C7 C14 H44 CONECT C14 3 C16 C44 H14 CONECT C8 3 C13 N5 O3 CONECT C10 3 C11 C12 N6 CONECT O3 1 C8 CONECT F1 1 C11 CONECT F2 1 C11 CONECT F3 1 C11 CONECT O1 2 C15 C1 CONECT C9 4 C17 C21 H9 H9A CONECT N2 3 C23 C27 C25 CONECT C25 4 N2 C29 H25 H25A CONECT C29 4 C25 C30 H29 H29A CONECT C30 4 C27 C29 H30 H30A CONECT H18 1 C18 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H44 1 C44 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 END HET LG0 66 HETNAM LG0 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cycl HETNAM 2 LG0 opropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyra HETNAM 3 LG0 zolo[3,4-c]pyridin-7(4H)-one FORMUL LG0 C28 H29 F3 N4 O2 RESIDUE LG1 43 CONECT C05 3 C06 C04 H09 CONECT C06 3 C05 C01 H10 CONECT C01 3 C06 N14 C02 CONECT N14 3 C01 C13 C33 CONECT C13 3 N14 C18 C12 CONECT C18 3 C13 C17 H26 CONECT C17 3 C18 C16 C27 CONECT C16 3 C17 C15 H28 CONECT C15 3 C16 C19 C12 CONECT C19 3 C15 C20 C24 CONECT C20 3 C19 C21 H29 CONECT C21 3 C20 F30 C22 CONECT F30 1 C21 CONECT C22 3 C21 C23 H31 CONECT C23 3 C22 C24 H32 CONECT C24 3 C19 C23 NP5 CONECT NP5 3 C24 C11 C34 CONECT C11 3 NP5 C02 C12 CONECT C02 3 C01 C11 C03 CONECT C03 3 C02 C04 H07 CONECT C04 3 C05 C03 F08 CONECT F08 1 C04 CONECT C12 3 C13 C15 C11 CONECT C34 4 NP5 H35 H36 H37 CONECT C27 4 C17 H38 H39 H40 CONECT C33 4 N14 H41 H42 H43 CONECT H09 1 C05 CONECT H10 1 C06 CONECT H26 1 C18 CONECT H28 1 C16 CONECT H29 1 C20 CONECT H31 1 C22 CONECT H32 1 C23 CONECT H07 1 C03 CONECT H35 1 C34 CONECT H36 1 C34 CONECT H37 1 C34 CONECT H38 1 C27 CONECT H39 1 C27 CONECT H40 1 C27 CONECT H41 1 C33 CONECT H42 1 C33 CONECT H43 1 C33 END HET LG1 43 HETNAM LG1 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDI HETNAM 2 LG1 N-13-IUM FORMUL LG1 C22 H17 F2 N2 1+ RESIDUE LG2 56 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 C27 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 C23 C24 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C1 C9 C25 C26 CONECT C11 4 C3 C12 C21 C22 CONECT C12 3 C11 N13 C17 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 HC41 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 HC61 CONECT C17 3 C12 C16 HC71 CONECT C18 3 C15 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO02 CONECT C21 4 C11 C22 H211 H212 CONECT C22 4 C11 C21 H221 H222 CONECT C23 4 C7 H231 H232 H233 CONECT C24 4 C7 H241 H242 H243 CONECT C25 4 C10 H251 H252 H253 CONECT C26 4 C10 H261 H262 H263 CONECT C27 4 C4 H271 H272 H273 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC41 1 C14 CONECT HC61 1 C16 CONECT HC71 1 C17 CONECT HO02 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET LG2 56 HETNAM LG2 6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALE HETNAM 2 LG2 N-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID FORMUL LG2 C24 H29 N1 O2 RESIDUE LG3 14 CONECT C2 3 N3 N1 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C2 C6 CONECT N7 3 C2 HN71 HN72 CONECT N8 3 C4 HN81 HN82 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET LG3 14 HETNAM LG3 PYRIMIDINE-2,4-DIAMINE FORMUL LG3 C4 H6 N4 RESIDUE LG4 16 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 HN71 HN72 CONECT C8 4 C3 H81 H82 H83 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET LG4 16 HETSYN LG4 2-AMINO-5-PICOLINE HETNAM LG4 5-METHYLPYRIDIN-2-AMINE FORMUL LG4 C6 H8 N2 RESIDUE LG5 18 CONECT C1 3 C2 C6 H1 CONECT C2 4 C1 N3 H21 H22 CONECT N3 3 C2 C4 C7 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 N8 CONECT C6 3 C1 C5 H6 CONECT C7 4 N3 H71 H72 H73 CONECT N8 3 C5 HN81 HN82 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET LG5 18 HETSYN LG5 1-METHYL-1-LAMBDA-5-PYRIDIN-3-YL-AMINE HETNAM LG5 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE FORMUL LG5 C6 H10 N2 RESIDUE LG6 30 CONECT C1 4 C2 O1 C3 H1 CONECT O2A 1 C2 CONECT C2 3 C1 O2A O2B CONECT O2B 2 C2 H2B CONECT O1 2 C1 HO1 CONECT C3 4 C1 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O5 2 C5 HO5 CONECT P 4 O6 O1P O2P O3P CONECT O6 2 C6 P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2B 1 O2B CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO5 1 O5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET LG6 30 HETNAM LG6 L-GULURONIC ACID 6-PHOSPHATE FORMUL LG6 C6 H13 O10 P1 RESIDUE LG7 36 CONECT C13 3 C12 C14 H13 CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 C21 CONECT C15 3 C16 C22 C14 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 C12 CONECT C22 2 C15 N23 CONECT C12 3 C13 C21 N9 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C6 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C10 CONECT C6 4 C2 N5 C7 H6 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C12 C7 C10 CONECT C10 3 N5 N9 O11 CONECT O11 1 C10 CONECT C14 3 C13 C15 H14 CONECT N23 1 C22 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H14 1 C14 END HET LG7 36 HETNAM LG7 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1, HETNAM 2 LG7 2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE FORMUL LG7 C17 H13 N3 O3 RESIDUE LG8 62 CONECT CBD 4 CBB CBF HBD1 HBD2 CONECT CBB 4 CBD NAW HBB1 HBB2 CONECT NAW 3 CBB CAV CAX CONECT CAV 3 NAW CAM C6 CONECT CAX 3 NAW CAY CAN CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CAP HAZ CONECT CAP 3 CAZ CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAX CAO CAM CONECT CAM 3 CAV CAN CAH CONECT CAH 3 CAM CAE CAG CONECT CAE 3 CAH OAF NAD CONECT OAF 1 CAE CONECT NAD 3 CAE CAC HAD CONECT CAC 3 NAD OAB CAG CONECT OAB 1 CAC CONECT CAG 3 CAH CAC CAL CONECT CAL 3 CAG CAU CAK CONECT CAU 3 CAL NAT HAU CONECT CAK 3 CAL CAJ CAS CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAJ CAQ HAI CONECT CAQ 3 CAI CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAK CAR NAT CONECT NAT 3 CAU CAS CBA CONECT CBA 4 NAT HBA1 HBA2 HBA3 CONECT CBF 4 CBD CBG C6 HBF CONECT CBG 4 CBF NBH HBG1 HBG2 CONECT NBH 3 CBG CBI CBJ CONECT C6 4 CAV CBF H6C1 H6C2 CONECT CBI 4 NBH HBI1 HBI2 HBI3 CONECT CBJ 4 NBH HBJ1 HBJ2 HBJ3 CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBF 1 CBF CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAD 1 NAD CONECT HAU 1 CAU CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBJ3 1 CBJ CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBI3 1 CBI END HET LG8 62 HETNAM LG8 3-(8-DIMETHYLAMINOMETHYL-6,7,8,9-TETRAHYDRO-PYRIDO[1,2- HETNAM 2 LG8 A]INDOL-10-YL)-4-(1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-D HETNAM 3 LG8 IONE FORMUL LG8 C28 H28 N4 O2 2+ RESIDUE LG9 32 CONECT O4 2 C9 H4 CONECT C9 4 O4 C1 H91C H92C CONECT C1 4 C9 C5 C2 H1 CONECT C5 4 C1 C4 N4 H5 CONECT C4 4 C5 O1 C6 HA CONECT O1 2 C4 HB CONECT C6 4 C4 O2 C7 H6 CONECT O2 2 C6 HC CONECT C7 4 C6 C8 N4 H7 CONECT C8 4 C7 O3 H81C H82C CONECT O3 2 C8 H3 CONECT N4 3 C5 C7 C3 CONECT C3 4 N4 C2 H31C H32C CONECT C2 4 C1 C3 OXT H2 CONECT OXT 2 C2 HXT CONECT H4 1 O4 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HA 1 C4 CONECT HB 1 O1 CONECT H6 1 C6 CONECT HC 1 O2 CONECT H7 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H3 1 O3 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HXT 1 OXT END HET LG9 32 HETSYN LG9 CASUARINE ANALOGUE HETNAM LG9 (1R,2R,3R,6R,7R,7AR)-3,7-BIS(HYDROXYMETHYL)HEXAHYDRO-1H HETNAM 2 LG9 -PYRROLIZINE-1,2,6-TRIOL FORMUL LG9 C9 H17 N1 O5 RESIDUE LGA 12 CONECT N2 3 C1 H2N1 H2N2 CONECT C1 3 N2 N1 N7 CONECT N1 2 C1 C4 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C3 H5 CONECT C3 3 C5 N7 H3 CONECT N7 2 C1 C3 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 END HET LGA 12 HETNAM LGA PYRIMIDIN-2-AMINE FORMUL LGA C4 H5 N3 RESIDUE LGB 37 CONECT C1 4 N2 C5 H1 H1A CONECT N2 3 C1 C3 C6 CONECT C3 4 N2 C4 C8 H3 CONECT C4 4 C3 C5 O18 H4 CONECT C5 4 C1 C4 H5 H5A CONECT C6 3 N2 O7 N9 CONECT O7 2 C6 C8 CONECT C8 4 C3 O7 C21 H8 CONECT N9 2 C6 C10 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 CL17 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C11 H16 H16A H16B CONECT CL17 1 C12 CONECT O18 2 C4 HO18 CONECT C19 2 C13 N20 CONECT N20 1 C19 CONECT C21 4 C8 F22 F23 F24 CONECT F22 1 C21 CONECT F23 1 C21 CONECT F24 1 C21 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HO18 1 O18 END HET LGB 37 HETSYN LGB 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDI HETSYN 2 LGB N-13-IUM HETNAM LGB 2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethy HETNAM 2 LGB l)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]ami HETNAM 3 LGB no}-3-methylbenzonitrile FORMUL LGB C15 H13 Cl1 F3 N3 O2 RESIDUE LGC 22 CONECT C1 3 C2 O5 O1 CONECT C2 4 C1 O2 C3 HC2 CONECT O5 2 C1 C5 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 HO6 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO6 1 O6 END HET LGC 22 HETSYN LGC GLUCONOLACTONE HETNAM LGC (3S,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHY HETNAM 2 LGC DRO-2H-PYRAN-2-ONE FORMUL LGC C6 H10 O6 RESIDUE LGD 35 CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 C3 O21 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT F1 1 C11 CONECT F2 1 C11 CONECT F3 1 C11 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N1 C5 C9 CONECT C11 4 C4 F1 F2 F3 CONECT C12 4 N13 C15 H121 H122 CONECT N13 3 C7 C12 C14 CONECT C14 4 N13 C16 H141 H142 CONECT F4 1 C15 CONECT F5 1 C15 CONECT F6 1 C15 CONECT C15 4 C12 F4 F5 F6 CONECT F7 1 C16 CONECT F8 1 C16 CONECT F9 1 C16 CONECT C16 4 C14 F7 F8 F9 CONECT O21 1 C2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 END HET LGD 35 HETSYN LGD 1,2-DIHYDRO-6-N,N-BIS(2,2,2-TRIFLUOROETHYL)AMINO-4-TRIF HETSYN 2 LGD LUOROMETHYL-2-QUINOLINONE HETNAM LGD 6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)Q HETNAM 2 LGD UINOLIN-2(1H)-ONE FORMUL LGD C14 H9 F9 N2 O1 RESIDUE LGE 43 CONECT C01 3 C02 C04 H01 CONECT C02 3 C01 C08 H02 CONECT C03 3 C08 C09 H03 CONECT C04 3 C01 C05 C09 CONECT C05 3 C04 C06 C07 CONECT C06 3 C05 C10 C14 CONECT C07 3 C05 C11 C17 CONECT C08 3 C02 C03 CL25 CONECT C09 3 C03 C04 CL26 CONECT C10 3 C06 C12 N19 CONECT C11 3 C07 C15 N19 CONECT C12 3 C10 N20 O22 CONECT C13 3 C18 O23 O24 CONECT C14 4 C06 N20 H14 H14A CONECT C15 4 C11 H15 H15A H15B CONECT C16 4 O24 H16 H16A H16B CONECT C17 4 C07 N21 H17 H17A CONECT C18 4 C13 N20 H18 H18A CONECT N19 2 C10 C11 CONECT N20 3 C12 C14 C18 CONECT N21 3 C17 HN21 HN2A CONECT O22 1 C12 CONECT O23 1 C13 CONECT O24 2 C13 C16 CONECT CL25 1 C08 CONECT CL26 1 C09 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN21 1 N21 CONECT HN2A 1 N21 END HET LGE 43 HETNAM LGE methyl [3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl HETNAM 2 LGE -7-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]acetat HETNAM 3 LGE e FORMUL LGE C18 H17 Cl2 N3 O3 RESIDUE LGF 64 CONECT C13 3 C12 F33 C14 CONECT C18 3 C16 C19 C21 CONECT C16 3 C18 N3 O17 CONECT C15 3 C14 C10 H15 CONECT C19 3 C18 C23 H19 CONECT C21 3 C18 N20 O34 CONECT C22 3 C23 N26 N20 CONECT C23 4 C19 C22 C24 H23 CONECT C24 3 C23 C27 C25 CONECT C11 3 C12 F32 C10 CONECT C12 3 C13 C11 H12 CONECT C27 3 C24 O28 C29 CONECT F33 1 C13 CONECT C14 3 C13 C15 H14 CONECT F32 1 C11 CONECT C10 3 C15 C11 C9 CONECT C9 3 C10 N8 N5 CONECT N8 2 C9 C7 CONECT N5 3 C9 C6 C1 CONECT C6 3 N5 C7 C4 CONECT C7 3 N8 C6 H7 CONECT C4 4 C6 N3 H41 H42 CONECT N3 3 C16 C4 C2 CONECT C2 4 N3 C1 H21 H22 CONECT C1 4 N5 C2 H11 H12A CONECT O17 1 C16 CONECT N26 2 C22 C25 CONECT C25 3 C24 N26 H25 CONECT N20 2 C21 C22 CONECT O34 2 C21 C35 CONECT C35 4 O34 H351 H352 H353 CONECT O28 1 C27 CONECT C29 3 C27 O31 N30 CONECT O31 1 C29 CONECT N30 3 C29 C36 C39 CONECT C36 4 N30 C37 H361 H362 CONECT C37 4 C36 O40 C38 H37 CONECT O40 2 C37 HO40 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 N30 C38 H391 H392 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H25 1 C25 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT HO40 1 O40 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 END HET LGF 64 HETSYN LGF 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDI HETSYN 2 LGF N-13-IUM HETNAM LGF 1-[(3AR)-5-{[3-(2,4-DIFLUOROPHENYL)-5,6-DIHYDROIMIDAZO[ HETNAM 2 LGF 1,5-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-METHOXY-3AH-PYRROLO[ HETNAM 3 LGF 2,3-B]PYRIDIN-3-YL]-2-[(3R)-3-HYDROXYPYRROLIDIN-1-YL]-2 HETNAM 4 LGF -OXOETHANONE FORMUL LGF C27 H24 F2 N6 O5 RESIDUE LGG 103 CONECT N1 3 C4 C33 HN1 CONECT N3 3 C14 C18 HN3 CONECT C4 4 N1 C5 C3 H4 CONECT C5 3 C4 N2 O3 CONECT C6 3 C7 C11 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C9 C11 H10 CONECT C13 4 C12 N2 C14 H13 CONECT C15 3 C16 O5 N4 CONECT C17 4 C18 C16 H171 H172 CONECT C20 4 C22 H201 H202 H203 CONECT C21 4 C22 H211 H212 H213 CONECT C22 4 C20 C21 C23 H22 CONECT C24 4 N5 C23 C25 H24 CONECT C26 3 C27 O8 N7 CONECT C28 4 C29 C27 H281 H282 CONECT C9 3 C8 C10 H9 CONECT C11 3 C6 C10 C12 CONECT C12 4 C13 C11 H121 H122 CONECT N2 3 C5 C13 HN2 CONECT O3 1 C5 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22A CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C33 3 N1 C34 O11 CONECT C34 4 C33 H341 H342 H343 CONECT O11 1 C33 CONECT C14 3 N3 C13 O4 CONECT O4 1 C14 CONECT C18 4 N3 C17 C19 H18 CONECT C16 4 C15 C17 H161 H162 CONECT O5 1 C15 CONECT N4 3 C15 HN41 HN42 CONECT C19 3 C18 O6 N5 CONECT O6 1 C19 CONECT N5 3 C24 C19 HN5 CONECT C23 4 C22 C24 H231 H232 CONECT C25 3 C24 O7 N6 CONECT O7 1 C25 CONECT N6 3 C25 C29 HN6 CONECT C29 4 C28 N6 C30 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O9 O10 CONECT O9 1 C32 CONECT O10 2 C32 HO10 CONECT C27 4 C26 C28 H271 H272 CONECT O8 1 C26 CONECT N7 3 C26 HN71 HN72 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN2 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT HO2 1 O2 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H18 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN6 1 N6 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO10 1 O10 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET LGG 103 HETNAM LGG N-ACETYL-L-ALPHA-GLUTAMYL-L-PHENYLALANYL-L-GLUTAMINYL-N HETNAM 2 LGG -[(1S)-4-AMINO-1-(2-CARBOXYETHYL)-4-OXOBUTYL]-L-LEUCINA HETNAM 3 LGG MIDE FORMUL LGG C34 H51 N7 O11 RESIDUE LGH 53 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C5 C10 H4 CONECT C5 3 C4 C11 H5 CONECT C6 3 C2 C12 H6 CONECT C7 3 C11 C13 H7 CONECT C8 3 C3 C12 C14 CONECT C9 3 C14 C15 C16 CONECT C10 3 C4 C13 N24 CONECT C11 3 C5 C7 N26 CONECT C12 3 C6 C8 O31 CONECT C13 3 C7 C10 CL32 CONECT C14 3 C8 C9 N23 CONECT C15 3 C9 C21 O30 CONECT C16 3 C9 N25 O28 CONECT C17 4 C19 N24 H17 H17A CONECT C18 4 C20 N24 H18 H18A CONECT C19 4 C17 N25 H19 H19A CONECT C20 4 C18 N25 H20 H20A CONECT C21 4 C15 H21 H21A H21B CONECT C22 4 O31 H22 H22A H22B CONECT N23 2 C14 O30 CONECT N24 3 C10 C17 C18 CONECT N25 3 C16 C19 C20 CONECT N26 3 C11 O27 O29 CONECT O27 1 N26 CONECT O28 1 C16 CONECT O29 1 N26 CONECT O30 2 C15 N23 CONECT O31 2 C12 C22 CONECT CL32 1 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET LGH 53 HETNAM LGH [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxy HETNAM 2 LGH phenyl)-5-methyl-1,2-oxazol-4-yl]methanone FORMUL LGH C22 H21 Cl1 N4 O5 RESIDUE LGJ 59 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C9 H2 CONECT C3 3 C6 C7 H3 CONECT C4 3 C1 C14 H4 CONECT C5 3 C8 C13 H5 CONECT C6 3 C3 C15 H6 CONECT C7 3 C3 C16 H7 CONECT C8 3 C5 C17 H8 CONECT C9 3 C2 C19 H9 CONECT C10 3 C13 C18 H10 CONECT C11 3 C15 C16 H11 CONECT C12 3 C20 C21 H12 CONECT C13 3 C5 C10 C14 CONECT C14 3 C4 C13 C19 CONECT C15 3 C6 C11 C22 CONECT C16 3 C7 C11 N29 CONECT C17 3 C8 C18 N32 CONECT C18 3 C10 C17 F37 CONECT C19 3 C9 C14 S41 CONECT C20 3 C12 C24 N29 CONECT C21 3 C12 C26 N27 CONECT C22 3 C15 N28 N30 CONECT C23 3 N30 N31 O33 CONECT C24 3 C20 N32 O34 CONECT C25 4 S41 H25 H25A H25B CONECT C26 4 C21 F38 F39 F40 CONECT N27 2 C21 N29 CONECT N28 2 C22 N31 CONECT N29 3 C16 C20 N27 CONECT N30 3 C22 C23 HN30 CONECT N31 3 C23 N28 HN31 CONECT N32 3 C17 C24 HN32 CONECT O33 1 C23 CONECT O34 1 C24 CONECT O35 1 S41 CONECT O36 1 S41 CONECT F37 1 C18 CONECT F38 1 C26 CONECT F39 1 C26 CONECT F40 1 C26 CONECT S41 4 C19 C25 O35 O36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN30 1 N30 CONECT HN31 1 N31 CONECT HN32 1 N32 END HET LGJ 59 HETNAM LGJ N-(3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-O HETNAM 2 LGJ XO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUO HETNAM 3 LGJ ROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE FORMUL LGJ C26 H18 F4 N6 O4 S1 RESIDUE LGK 63 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C11 H2 CONECT C3 3 C7 C8 H3 CONECT C4 3 C1 C14 H4 CONECT C5 3 C9 C13 H5 CONECT C6 3 C10 C13 H6 CONECT C7 3 C3 C15 H7 CONECT C8 3 C3 C17 H8 CONECT C9 3 C5 C18 H9 CONECT C10 3 C6 C18 H10 CONECT C11 3 C2 C19 H11 CONECT C12 3 C15 C17 H12 CONECT C13 3 C5 C6 C14 CONECT C14 3 C4 C13 C19 CONECT C15 3 C7 C12 C22 CONECT C16 3 C20 C21 C25 CONECT C17 3 C8 C12 N31 CONECT C18 3 C9 C10 N34 CONECT C19 3 C11 C14 S42 CONECT C20 3 C16 C23 N31 CONECT C21 3 C16 C28 N29 CONECT C22 3 C15 N30 N32 CONECT C23 3 C20 N34 O35 CONECT C24 3 N32 N33 O36 CONECT C25 4 C16 C26 H25 H25A CONECT C26 4 C25 N34 H26 H26A CONECT C27 4 S42 H27 H27A H27B CONECT C28 4 C21 F39 F40 F41 CONECT N29 2 C21 N31 CONECT N30 2 C22 N33 CONECT N31 3 C17 C20 N29 CONECT N32 3 C22 C24 HN32 CONECT N33 3 C24 N30 HN33 CONECT N34 3 C18 C23 C26 CONECT O35 1 C23 CONECT O36 1 C24 CONECT O37 1 S42 CONECT O38 1 S42 CONECT F39 1 C28 CONECT F40 1 C28 CONECT F41 1 C28 CONECT S42 4 C19 C27 O37 O38 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HN32 1 N32 CONECT HN33 1 N33 END HET LGK 63 HETNAM LGK 6-(2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DI HETNAM 2 LGK HYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL) HETNAM 3 LGK -5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE FORMUL LGK C28 H21 F3 N6 O4 S1 RESIDUE LGL 72 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C8 H2 CONECT C3 3 C7 C9 H3 CONECT C4 3 C1 C14 H4 CONECT C5 3 C10 C13 H5 CONECT C6 3 C11 C13 H6 CONECT C7 3 C3 C15 H7 CONECT C8 3 C2 C17 H8 CONECT C9 3 C3 C18 H9 CONECT C10 3 C5 C19 H10 CONECT C11 3 C6 C19 H11 CONECT C12 3 C15 C18 H12 CONECT C13 3 C5 C6 C14 CONECT C14 3 C4 C13 C17 CONECT C15 3 C7 C12 C22 CONECT C16 3 C20 C21 C25 CONECT C17 3 C8 C14 C31 CONECT C18 3 C9 C12 N35 CONECT C19 3 C10 C11 N38 CONECT C20 3 C16 C23 N35 CONECT C21 3 C16 C32 N33 CONECT C22 3 C15 N34 N36 CONECT C23 3 C20 N38 O40 CONECT C24 3 N36 N37 O41 CONECT C25 4 C16 C28 H25 H25A CONECT C26 4 C27 C29 H26 H26A CONECT C27 4 C26 C30 H27 H27A CONECT C28 4 C25 N38 H28 H28A CONECT C29 4 C26 N39 H29 H29A CONECT C30 4 C27 N39 H30 H30A CONECT C31 4 C17 N39 H31 H31A CONECT C32 4 C21 F42 F43 F44 CONECT N33 2 C21 N35 CONECT N34 2 C22 N37 CONECT N35 3 C18 C20 N33 CONECT N36 3 C22 C24 HN36 CONECT N37 3 C24 N34 HN37 CONECT N38 3 C19 C23 C28 CONECT N39 3 C29 C30 C31 CONECT O40 1 C23 CONECT O41 1 C24 CONECT F42 1 C32 CONECT F43 1 C32 CONECT F44 1 C32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN36 1 N36 CONECT HN37 1 N37 END HET LGL 72 HETNAM LGL 1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-6 HETNAM 2 LGL -(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-3-(TRIFLUORO HETNAM 3 LGL METHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE FORMUL LGL C32 H28 F3 N7 O2 RESIDUE LGM 72 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C8 H2 CONECT C3 3 C7 C9 H3 CONECT C4 3 C1 C14 H4 CONECT C5 3 C10 C13 H5 CONECT C6 3 C11 C13 H6 CONECT C7 3 C3 C15 H7 CONECT C8 3 C2 C17 H8 CONECT C9 3 C3 C18 H9 CONECT C10 3 C5 C19 H10 CONECT C11 3 C6 C19 H11 CONECT C12 3 C15 C18 H12 CONECT C13 3 C5 C6 C14 CONECT C14 3 C4 C13 C17 CONECT C15 3 C7 C12 C22 CONECT C16 3 C20 C21 C25 CONECT C17 3 C8 C14 C32 CONECT C18 3 C9 C12 N35 CONECT C19 3 C10 C11 N38 CONECT C20 3 C16 C23 N35 CONECT C21 3 C16 C31 N33 CONECT C22 3 C15 N34 N36 CONECT C23 3 C20 N38 O40 CONECT C24 3 N36 N37 O41 CONECT C25 4 C16 C28 H25 H25A CONECT C26 4 C27 C29 H26 H26A CONECT C27 4 C26 C30 H27 H27A CONECT C28 4 C25 N38 H28 H28A CONECT C29 4 C26 N39 H29 H29A CONECT C30 4 C27 N39 H30 H30A CONECT C31 4 C21 H31 H31A H31B CONECT C32 4 C17 N39 H32 H32A CONECT N33 2 C21 N35 CONECT N34 2 C22 N37 CONECT N35 3 C18 C20 N33 CONECT N36 3 C22 C24 HN36 CONECT N37 3 C24 N34 HN37 CONECT N38 3 C19 C23 C28 CONECT N39 3 C29 C30 C32 CONECT O40 1 C23 CONECT O41 1 C24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN36 1 N36 CONECT HN37 1 N37 END HET LGM 72 HETNAM LGM 3-METHYL-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL) HETNAM 2 LGM PHENYL)-6-(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-5,6 HETNAM 3 LGM -DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE FORMUL LGM C32 H31 N7 O2 RESIDUE LGN 198 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CBU CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CCH CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 4 CAO OAQ CAR HAP CONECT OAQ 2 CAP HOAQ CONECT CAR 4 CAP NAS CBU HAR CONECT NAS 3 CAR CAT HNAS CONECT CAT 3 NAS OAU CAV CONECT OAU 1 CAT CONECT CAV 4 CAT CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD CBF HBE HBEA CONECT CBF 4 CBE CBG HBF HBFA CONECT CBG 4 CBF CBH HBG HBGA CONECT CBH 4 CBG CBI HBH HBHA CONECT CBI 4 CBH CBJ HBI HBIA CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 4 CBP CBR HBQ HBQA CONECT CBR 4 CBQ CBS HBR HBRA CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 4 CBS HBT HBTA HBTB CONECT CBU 4 O1 CAR HBU HBUA CONECT CBX 4 OBY CBZ OCR HBX CONECT OBY 2 CBX CCF CONECT CBZ 4 CBX OCA CCB HBZ CONECT OCA 2 CBZ HOCA CONECT CCB 4 CBZ OCC CCD HCB CONECT OCC 2 CCB HOCC CONECT CCD 4 CCB OCE CCF HCD CONECT OCE 2 CCD HOCE CONECT CCF 4 OBY CCD CDA HCF CONECT CCH 4 O4 CCI OCK HCH CONECT CCI 4 CCH OCJ CCQ HCI CONECT OCJ 2 CCI HOCJ CONECT OCK 2 CCH CCL CONECT CCL 4 OCK CCM CCO HCL CONECT CCM 4 CCL OCN HCM HCMA CONECT OCN 2 CCM HOCN CONECT CCO 4 CCL OCP CCQ HCO CONECT OCP 2 CCO HOCP CONECT CCQ 4 CCI CCO OCR HCQ CONECT OCR 2 CBX CCQ CONECT CDA 4 CCF ODA HDA H116 CONECT ODA 2 CDA H117 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HOAQ 1 OAQ CONECT HAR 1 CAR CONECT HNAS 1 NAS CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBTB 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBX 1 CBX CONECT HBZ 1 CBZ CONECT HOCA 1 OCA CONECT HCB 1 CCB CONECT HOCC 1 OCC CONECT HCD 1 CCD CONECT HOCE 1 OCE CONECT HCF 1 CCF CONECT HCH 1 CCH CONECT HCI 1 CCI CONECT HOCJ 1 OCJ CONECT HCL 1 CCL CONECT HCM 1 CCM CONECT HCMA 1 CCM CONECT HOCN 1 OCN CONECT HCO 1 CCO CONECT HOCP 1 OCP CONECT HCQ 1 CCQ CONECT HDA 1 CDA CONECT H116 1 CDA CONECT H117 1 ODA END HET LGN 198 HETSYN LGN Isoglobotrihexosylceramide HETNAM LGN N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta- HETNAM 2 LGN D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3- HETNAM 3 LGN hydroxyoctadec-4-en-2-yl]hexacosanamide FORMUL LGN C62 H117 N1 O18 RESIDUE LGP 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' H3'1 H3'2 CONECT O3' 2 C3' HO3' CONECT C1' 4 O4' N9 H1'1 H1'2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO3' 1 O3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET LGP 36 HETSYN LGP LINEAR DECARBON-C2* GUANOSINE-5'-MONOPHOSPHATE HETNAM LGP N9-1-HYDROXY-PROP-2-OXYMETHYL-GUANINE-3'-MONOPHOSPHATE FORMUL LGP C9 H14 N5 O7 P1 RESIDUE LGS 50 CONECT O4 2 C4 H4 CONECT C4 4 O4 C5 C3 HA CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 C7 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 C2 O1 N1 H154 CONECT O1 2 C1 H155 CONECT N1 3 C5 C1 C7 CONECT C7 3 O6 N1 N2 CONECT N2 2 C7 C8 CONECT C8 4 N2 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H154 1 C1 CONECT H155 1 O1 END HET LGS 50 HETNAM LGS (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazol HETNAM 2 LGS o[3,4-a]pyridine-5,6,7,8-tetrol FORMUL LGS C15 H28 N2 O5 RESIDUE LGT 24 CONECT O1A 1 C1 CONECT C1 3 O1A O1B C2 CONECT O1B 2 C1 HO1B CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 3 C5 O6A O6B CONECT O6A 2 C6 HO6A CONECT O6B 1 C6 CONECT HO1B 1 O1B CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT HO6A 1 O6A END HET LGT 24 HETNAM LGT L-GLUCARIC ACID FORMUL LGT C6 H10 O8 RESIDUE LGU 23 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 2 C6 H9 CONECT O6B 1 C6 CONECT O1 2 C1 H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H9 1 O6A CONECT H10 1 O1 END HET LGU 23 HETSYN LGU alpha-L-gulopyranuronic acid HETNAM LGU ALPHA-L-GULURONATE FORMUL LGU C6 H10 O7 RESIDUE LGV 46 CONECT C1 3 C3 C7 H1 CONECT C2 3 C4 C8 H2 CONECT C3 3 C1 C9 H3 CONECT C4 3 C2 C12 H4 CONECT C5 3 C10 C11 H5 CONECT C6 3 C8 N20 H6 CONECT C7 3 C1 N25 H7 CONECT C8 3 C2 C6 C15 CONECT C9 3 C3 C13 N25 CONECT C10 3 C5 C18 N24 CONECT C11 3 C5 N21 N26 CONECT C12 3 C4 N20 F29 CONECT C13 3 C9 N22 N26 CONECT C14 3 C19 N22 N23 CONECT C15 3 C8 N27 O28 CONECT C16 4 C17 C18 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C10 C16 C17 H18 CONECT C19 4 C14 N27 H19 H19A CONECT N20 2 C6 C12 CONECT N21 3 C11 N24 HN21 CONECT N22 2 C13 C14 CONECT N23 2 C14 N25 CONECT N24 2 C10 N21 CONECT N25 3 C7 C9 N23 CONECT N26 3 C11 C13 HN26 CONECT N27 3 C15 C19 HN27 CONECT O28 1 C15 CONECT F29 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN26 1 N26 CONECT HN27 1 N27 CONECT HN21 1 N21 END HET LGV 46 HETNAM LGV N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1 HETNAM 2 LGV -f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carbo HETNAM 3 LGV xamide FORMUL LGV C19 H17 F1 N8 O1 RESIDUE LGW 53 CONECT N1 3 C2 C5 N6 CONECT C2 3 N1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT N6 2 N1 C7 CONECT C7 3 N6 N8 C19 CONECT N8 2 C7 C9 CONECT C9 3 C2 N8 N10 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 C12 N15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C16 CONECT N14 3 C13 N15 HN14 CONECT N15 2 C11 N14 CONECT C16 4 C13 C17 C18 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C16 C17 H18 H18A CONECT C19 4 C7 N20 C23 H19 CONECT N20 3 C19 C21 C24 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C19 C22 H23 H23A CONECT C24 3 N20 O25 C26 CONECT O25 1 C24 CONECT C26 3 C24 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 F32 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 H31 CONECT F32 1 C29 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT HN14 1 N14 END HET LGW 53 HETNAM LGW N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2S)-1-[(6-fluorop HETNAM 2 LGW yridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2 HETNAM 3 LGW ,4]triazin-4-amine FORMUL LGW C22 H21 F1 N8 O1 RESIDUE LGX 53 CONECT N1 3 C2 C5 N6 CONECT C2 3 N1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT N6 2 N1 C7 CONECT C7 3 N6 N8 C19 CONECT N8 2 C7 C9 CONECT C9 3 C2 N8 N10 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 C12 N15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C16 CONECT N14 3 C13 N15 HN14 CONECT N15 2 C11 N14 CONECT C16 4 C13 C17 C18 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C16 C17 H18 H18A CONECT C19 4 C7 N20 C23 H19 CONECT N20 3 C19 C21 C24 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C19 C22 H23 H23A CONECT C24 3 N20 O25 C26 CONECT O25 1 C24 CONECT C26 3 C24 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 F32 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 H31 CONECT F32 1 C29 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT HN14 1 N14 END HET LGX 53 HETNAM LGX N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2R)-1-[(6-fluorop HETNAM 2 LGX yridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2 HETNAM 3 LGX ,4]triazin-4-amine FORMUL LGX C22 H21 F1 N8 O1 RESIDUE LGY 33 CONECT OXT 2 C HOXT CONECT C 3 OXT O CA CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 CE C11 CONECT C3 4 C4 C11 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 O6 H5 CONECT O6 1 C5 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 N1 CD HE HEA CONECT CG 4 CB CD HG HGA CONECT C11 3 N1 C3 H11 CONECT HN 1 N CONECT HNA 1 N CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT H11 1 C11 CONECT HOXT 1 OXT END HET LGY 33 HETNAM LGY (E)-N~6~-(4-oxobutylidene)-L-lysine FORMUL LGY C10 H18 N2 O3 RESIDUE LGZ 85 CONECT O01 2 C02 C44 CONECT C02 3 O01 O03 NP4 CONECT O03 1 C02 CONECT NP4 3 C02 C05 H1 CONECT C05 4 NP4 C06 C36 H2 CONECT C06 4 C05 O07 C08 H3 CONECT O07 2 C06 H4 CONECT C08 4 C06 C09 H5 H6 CONECT C09 4 C08 C10 C17 N29 CONECT C10 4 C09 C11 H7 H8 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C15 3 C14 C16 H12 CONECT C16 3 C11 C15 H13 CONECT C17 3 C09 O18 C35 CONECT O18 1 C17 CONECT C19 4 C20 C28 C35 H14 CONECT C20 4 C19 O1 C22 H15 CONECT O1 2 C20 C1 CONECT C22 4 C20 C23 H16 H17 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 H19 CONECT C26 3 C25 C27 H20 CONECT C27 3 C26 C28 H21 CONECT C28 3 C19 C23 C27 CONECT N29 3 C09 C30 H22 CONECT C30 3 N29 C35 H23 CONECT C35 3 C17 C19 C30 CONECT C36 4 C05 C37 H24 H25 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H26 CONECT C39 3 C38 C40 H27 CONECT C40 3 C39 C41 H28 CONECT C41 3 C40 C42 H29 CONECT C42 3 C37 C41 H30 CONECT C44 4 O01 C45 C48 H31 CONECT C45 4 C44 O46 H32 H33 CONECT O46 2 C45 C47 CONECT C47 4 O46 C48 H34 H35 CONECT C48 4 C44 C47 H36 H37 CONECT C1 3 O1 N1 O2 CONECT N1 3 C1 H38 H39 CONECT O2 1 C1 CONECT H1 1 NP4 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 O07 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 N29 CONECT H23 1 C30 CONECT H24 1 C36 CONECT H25 1 C36 CONECT H26 1 C38 CONECT H27 1 C39 CONECT H28 1 C40 CONECT H29 1 C41 CONECT H30 1 C42 CONECT H31 1 C44 CONECT H32 1 C45 CONECT H33 1 C45 CONECT H34 1 C47 CONECT H35 1 C47 CONECT H36 1 C48 CONECT H37 1 C48 CONECT H38 1 N1 CONECT H39 1 N1 END HET LGZ 85 HETSYN LGZ LGZ479 INHIBITOR HETNAM LGZ CARBAMIC ACID 1-{5-BENZYL-5-[2-HYDROXY-4-PHENYL-3-(TETR HETNAM 2 LGZ AHYDRO-FURAN- 3-YLOXYCARBONYLAMINO)-BUTYL]-4-OXO-4,5-DI HETNAM 3 LGZ HYDRO-1H-PYRROL-3-YL}- INDAN-2-YL ESTER FORMUL LGZ C36 H39 N3 O7 RESIDUE LH3 77 CONECT O5 1 C31 CONECT C31 3 O5 N3 N2 CONECT N3 3 C31 C H3 CONECT C 4 N3 C30 C1 H CONECT N2 3 C31 C30 H2 CONECT C30 4 C N2 C2 H30 CONECT C2 4 C30 S C3 HA CONECT S 2 C2 C1 CONECT C1 4 C S H11C H12C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 3 C6 O N CONECT O 1 C7 CONECT N 3 C7 N1 HB CONECT N1 3 N C8 H1 CONECT C8 3 N1 C13 C9 CONECT C13 3 C8 C14 C12 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C20 C16 CONECT C20 3 C17 O2 O1 CONECT O2 2 C20 C21 CONECT C21 4 O2 H211 H212 H213 CONECT O1 1 C20 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C22 CONECT C22 3 C9 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 C28 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT C28 3 C25 O3 O4 CONECT O3 1 C28 CONECT O4 2 C28 C29 CONECT C29 4 O4 H291 H292 H293 CONECT H3 1 N3 CONECT H2 1 N2 CONECT H 1 C CONECT H30 1 C30 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HA 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HB 1 N CONECT H1 1 N1 CONECT H12 1 C12 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H27 1 C27 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET LH3 77 HETNAM LH3 methyl 4-(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H- thieno HETNAM 2 LH3 [3,4-d]imidazolidin-4-yl]pentanehydrazido}-3- [4-(metho HETNAM 3 LH3 xycarbonyl)phenyl]phenyl)benzoate FORMUL LH3 C32 H34 N4 O6 S1 RESIDUE LH4 97 CONECT O7 1 C35 CONECT C35 3 O7 N5 N4 CONECT N5 3 C35 C H5 CONECT C 4 N5 C34 C1 H CONECT N4 3 C35 C34 H4 CONECT C34 4 C N4 C2 H34 CONECT C2 4 C34 S C3 H2 CONECT S 2 C2 C1 CONECT C1 4 C S H11C H12C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 3 C6 O N CONECT O 1 C7 CONECT N 3 C7 N1 HA CONECT N1 3 N C8 H1 CONECT C8 3 N1 C13 C9 CONECT C13 3 C8 C14 C12 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 S1 C16 CONECT S1 4 C17 O2 N2 O1 CONECT O2 1 S1 CONECT N2 3 S1 C23 C20 CONECT C23 4 N2 C22 H231 H232 CONECT C22 4 C23 O3 H221 H222 CONECT O3 2 C22 C21 CONECT C21 4 O3 C20 H211 H212 CONECT C20 4 N2 C21 H201 H202 CONECT O1 1 S1 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C24 CONECT C24 3 C9 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 S2 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT S2 4 C27 O4 O5 N3 CONECT O4 1 S2 CONECT O5 1 S2 CONECT N3 3 S2 C33 C30 CONECT C33 4 N3 C32 H331 H332 CONECT C32 4 C33 O6 H321 H322 CONECT O6 2 C32 C31 CONECT C31 4 O6 C30 H311 H312 CONECT C30 4 N3 C31 H301 H302 CONECT H5 1 N5 CONECT H4 1 N4 CONECT H 1 C CONECT H34 1 C34 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HA 1 N CONECT H1 1 N1 CONECT H12 1 C12 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 END HET LH4 97 HETNAM LH4 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidaz HETNAM 2 LH4 olidin-4-yl]-N'-{2,6-bis[4-(morpholine-4- sulfonyl)phen HETNAM 3 LH4 yl]phenyl}pentanehydrazide FORMUL LH4 C36 H44 N6 O8 S3 RESIDUE LHA 125 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 C17 HN12 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 HO62 CONECT C13 4 O52 O13 C23 H13 CONECT O13 2 C13 C43 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 C15 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 C14 CONECT C43 4 O13 C33 C53 H43 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C53 HO53 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 H241 H242 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 HO44 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H641 H642 CONECT N64 3 C64 HN41 HN42 CONECT C15 4 O23 C25 H151 H152 CONECT C25 4 C15 N25 H251 H252 CONECT N25 3 C25 C35 HN25 CONECT C35 4 N25 C45 H351 H352 CONECT C45 4 C35 C16 H451 H452 CONECT C16 3 C45 C26 C66 CONECT C26 3 C16 C36 H26 CONECT C36 3 C26 C46 H36 CONECT C46 3 C36 C56 H46 CONECT C56 3 C46 C66 H56 CONECT C66 3 C16 C56 H66 CONECT C17 3 N12 O17 C27 CONECT O17 1 C17 CONECT C27 4 C17 O27 C37 H27 CONECT O27 2 C27 HO27 CONECT C37 4 C27 C47 H371 H372 CONECT C47 4 C37 N47 H471 H472 CONECT N47 3 C47 HN71 HN72 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT HN12 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HO53 1 O53 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HN41 1 N64 CONECT HN42 1 N64 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN25 1 N25 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H26 1 C26 CONECT H36 1 C36 CONECT H46 1 C46 CONECT H56 1 C56 CONECT H66 1 C66 CONECT H27 1 C27 CONECT HO27 1 O27 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HN71 1 N47 CONECT HN72 1 N47 END HET LHA 125 HETSYN LHA (2S)-4-AMINO-N-[(1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2- HETSYN 2 LHA DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-{[3-O-(2,6-DIAMINO- HETSYN 3 LHA 2,6-DIDEOXY-BETA-L-IDOPYRANOSYL)-2-O-{2-[(2-PHENYLETHYL HETSYN 4 LHA )AMINO]ETHYL}-BETA-D-RIBOFURANOSYL]OXY}-2-HYDROXYCYCLOH HETSYN 5 LHA EXYL]-2-HYDROXYBUTANAMIDE HETNAM LHA DOUBLY FUNCTIONALIZED PAROMOMYCIN PM-II-162 FORMUL LHA C37 H65 N7 O16 RESIDUE LHC 27 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB N1 HG HGA CONECT N1 3 CG C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN4 HN4A CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HNA 1 N CONECT HXT 1 OXT END HET LHC 27 HETNAM LHC (2S)-2-amino-4-(4-amino-2-oxopyrimidin-1(2H)-yl)butanoi HETNAM 2 LHC c acid FORMUL LHC C8 H12 N4 O3 RESIDUE LHG 124 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 HC11 HC12 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 H02 CONECT C3 4 C2 O3 HC31 HC32 CONECT O3 2 C3 P CONECT P 4 O3 O4 O5 O6 CONECT O4 2 P HO4 CONECT O5 1 P CONECT O6 2 P C4 CONECT C4 4 O6 C5 HC41 HC42 CONECT C5 4 C4 C6 O7 HC5 CONECT C6 4 C5 O8 HC61 HC62 CONECT O7 2 C5 C7 CONECT C7 3 O7 O9 C8 CONECT O9 1 C7 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT O8 2 C6 C23 CONECT C23 3 O8 O10 C24 CONECT O10 1 C23 CONECT C24 4 C23 C25 H241 H242 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 H381 H382 H383 CONECT HO1 1 O1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT H02 1 O2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HO4 1 O4 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET LHG 124 HETNAM LHG 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE FORMUL LHG C38 H75 O10 P1 RESIDUE LHI 281 CONECT N1 3 C23 C24 HN1 CONECT N2 3 C15 C22 HN2 CONECT N3 3 C29 C30 HN3 CONECT N4 3 C36 C37 HN4 CONECT N5 3 C37 C38 HN5 CONECT N6 3 C10 C97 HN6 CONECT N7 3 C20 C99 HN7 CONECT C8 4 C9 C12 OB2 H8 CONECT C9 4 C8 C10 OB3 H9 CONECT C10 4 N6 C9 C11 H10 CONECT C11 4 C10 OA2 OA3 H11 CONECT C12 4 C8 C13 OA2 H12 CONECT C13 4 C12 OA9 H13 H13A CONECT C14 4 C15 C39 OB3 H14 CONECT C15 3 N2 C14 OA4 CONECT C16 4 C17 C20 OA7 H16 CONECT C17 4 C16 C18 OA6 H17 CONECT C18 4 C17 C21 OA5 H18 CONECT C19 4 C20 OA5 OB2 H19 CONECT C20 4 N7 C16 C19 H20 CONECT C21 4 C18 OA8 H21 H21A CONECT C22 4 N2 C23 C40 H22 CONECT C23 3 N1 C22 OB1 CONECT C24 4 N1 C25 H24 H24A CONECT C25 4 C24 OB7 H25 H25A CONECT C26 4 C27 OB7 H26 H26A CONECT C27 4 C26 OB8 H27 H27A CONECT C28 4 C29 OB8 H28 H28A CONECT C29 4 N3 C28 H29 H29A CONECT C30 3 N3 C31 OC1 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 SC7 H35 CONECT C36 4 N4 C35 C38 H36 CONECT C37 3 N4 N5 OB9 CONECT C38 4 N5 C36 C96 H38 CONECT C39 4 C14 H39 H39A H39B CONECT C40 4 C22 H40 H40A H40B CONECT C41 4 C42 H41 H41A H41B CONECT C42 3 C41 C43 C44 CONECT C43 4 C42 H43 H43A H43B CONECT C44 3 C42 C45 H44 CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C47 H46 H46A CONECT C47 3 C46 C48 C49 CONECT C48 4 C47 H48 H48A H48B CONECT C49 3 C47 C50 H49 CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 3 C51 C53 C54 CONECT C53 4 C52 H53 H53A H53B CONECT C54 3 C52 C55 H54 CONECT C55 4 C54 C56 H55 H55A CONECT C56 4 C55 C57 H56 H56A CONECT C57 3 C56 C58 C59 CONECT C58 4 C57 H58 H58A H58B CONECT C59 3 C57 C60 H59 CONECT C60 4 C59 C61 H60 H60A CONECT C61 4 C60 C62 H61 H61A CONECT C62 3 C61 C63 C65 CONECT C63 3 C62 C64 H63 CONECT C64 4 C63 C66 H64 H64A CONECT C65 4 C62 H65 H65A H65B CONECT C66 4 C64 C67 H66 H66A CONECT C67 3 C66 C68 C70 CONECT C68 3 C67 C69 H68 CONECT C69 4 C68 C71 H69 H69A CONECT C70 4 C67 H70 H70A H70B CONECT C71 4 C69 C72 H71 H71A CONECT C72 3 C71 C73 C75 CONECT C73 3 C72 C74 H73 CONECT C74 4 C73 C76 H74 H74A CONECT C75 4 C72 H75 H75A H75B CONECT C76 4 C74 C77 H76 H76A CONECT C77 3 C76 C78 C80 CONECT C78 3 C77 C79 H78 CONECT C79 4 C78 C81 H79 H79A CONECT C80 4 C77 H80 H80A H80B CONECT C81 4 C79 C82 H81 H81A CONECT C82 3 C81 C83 C85 CONECT C83 3 C82 C84 H83 CONECT C84 4 C83 C86 H84 H84A CONECT C85 4 C82 H85 H85A H85B CONECT C86 4 C84 C87 H86 H86A CONECT C87 3 C86 C88 C90 CONECT C88 3 C87 C89 H88 CONECT C89 4 C88 C91 H89 H89A CONECT C90 4 C87 H90 H90A H90B CONECT C91 4 C89 C92 H91 H91A CONECT C92 3 C91 C93 C95 CONECT C93 3 C92 C94 H93 CONECT C94 4 C93 OC2 H94 H94A CONECT C95 4 C92 H95 H95A H95B CONECT C96 4 C38 SC7 H96 H96A CONECT C97 3 N6 C98 OC3 CONECT C98 4 C97 H98 H98A H98B CONECT C99 3 N7 CA1 OC4 CONECT CA1 4 C99 HA1 HA1A HA1B CONECT OA2 2 C11 C12 CONECT OA3 2 C11 PC5 CONECT OA4 1 C15 CONECT OA5 2 C18 C19 CONECT OA6 2 C17 HOA6 CONECT OA7 2 C16 HOA7 CONECT OA8 2 C21 HOA8 CONECT OA9 2 C13 HOA9 CONECT OB1 1 C23 CONECT OB2 2 C8 C19 CONECT OB3 2 C9 C14 CONECT OB4 1 PC5 CONECT OB5 1 PC6 CONECT OB6 2 PC5 PC6 CONECT OB7 2 C25 C26 CONECT OB8 2 C27 C28 CONECT OB9 1 C37 CONECT OC1 1 C30 CONECT OC2 2 C94 PC6 CONECT OC3 1 C97 CONECT OC4 1 C99 CONECT PC5 4 OA3 OB4 OB6 O23 CONECT PC6 4 OB5 OB6 OC2 O22 CONECT SC7 2 C35 C96 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT H65B 1 C65 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H68 1 C68 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H70 1 C70 CONECT H70A 1 C70 CONECT H70B 1 C70 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H74A 1 C74 CONECT H75 1 C75 CONECT H75A 1 C75 CONECT H75B 1 C75 CONECT H76 1 C76 CONECT H76A 1 C76 CONECT H78 1 C78 CONECT H79 1 C79 CONECT H79A 1 C79 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H80B 1 C80 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H83 1 C83 CONECT H84 1 C84 CONECT H84A 1 C84 CONECT H85 1 C85 CONECT H85A 1 C85 CONECT H85B 1 C85 CONECT H86 1 C86 CONECT H86A 1 C86 CONECT H88 1 C88 CONECT H89 1 C89 CONECT H89A 1 C89 CONECT H90 1 C90 CONECT H90A 1 C90 CONECT H90B 1 C90 CONECT H91 1 C91 CONECT H91A 1 C91 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H94A 1 C94 CONECT H95 1 C95 CONECT H95A 1 C95 CONECT H95B 1 C95 CONECT H96 1 C96 CONECT H96A 1 C96 CONECT H98 1 C98 CONECT H98A 1 C98 CONECT H98B 1 C98 CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HA1B 1 CA1 CONECT HOA6 1 OA6 CONECT HOA7 1 OA7 CONECT HOA8 1 OA8 CONECT HOA9 1 OA9 CONECT O22 2 PC6 H154 CONECT O23 2 PC5 H155 CONECT H154 1 O22 CONECT H155 1 O23 END HET LHI 281 HETNAM LHI [(2R,3R,4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[2-[2-[2-[5-[(3aS, HETNAM 2 LHI 4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3 HETNAM 3 LHI ,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylam HETNAM 4 LHI ino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene HETNAM 5 LHI -propan-2-yl]oxy-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acet HETNAM 6 LHI amido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy- HETNAM 7 LHI 6-(hydroxymethyl)oxan-2-yl] [oxidanyl(3,7,11,15,19,23,2 HETNAM 8 LHI 7,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18, HETNAM 9 LHI 22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phos HETNAM 10 LHI phate FORMUL LHI C93 H155 N7 O23 P2 S1 RESIDUE LHJ 52 CONECT N1 3 C7 C3 C2 CONECT N3 3 C2 N2 C9 CONECT C4 3 C5 C8 C3 CONECT C5 3 C4 C1 H5 CONECT C6 3 C1 N2 H6 CONECT C7 4 N1 H7 H7A H7B CONECT C8 3 C4 C15 C19 CONECT C10 3 C9 C11 F1 CONECT C13 3 C14 C12 H13 CONECT C15 3 C8 C16 H15 CONECT C17 3 C16 C18 H17 CONECT C20 4 C19 H20 H20A H20B CONECT C21 3 N4 O2 C16 CONECT C22 4 C24 C23 N4 H22 CONECT C24 4 C22 C23 H24 H24A CONECT C23 4 C22 C24 H23 H23A CONECT N4 3 C21 C22 HN4 CONECT O2 1 C21 CONECT C16 3 C15 C17 C21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C8 C20 C18 CONECT C3 3 N1 C4 O1 CONECT O1 1 C3 CONECT C2 3 N1 N3 C1 CONECT C1 3 C5 C6 C2 CONECT N2 2 N3 C6 CONECT C9 3 N3 C10 C14 CONECT C14 3 C13 C9 H14 CONECT C12 3 C13 F2 C11 CONECT F2 1 C12 CONECT C11 3 C10 C12 H11 CONECT F1 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN4 1 N4 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H11 1 C11 END HET LHJ 52 HETNAM LHJ N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo- HETNAM 2 LHJ 6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylben HETNAM 3 LHJ zamide FORMUL LHJ C24 H20 F2 N4 O2 RESIDUE LHL 63 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C21 HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 C9 CONECT C5 4 N5 H5 H5A H5B CONECT N5 3 C4 C5 C6 CONECT C6 3 N5 O6 N7 CONECT O6 1 C6 CONECT N7 3 C6 C8 C71 CONECT C8 4 N7 C9 H8 H8A CONECT C9 3 C4 C8 C10 CONECT C10 3 N1 C9 H10 CONECT C21 3 N2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 O24 C25 CONECT O24 2 C24 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 O24 C28 H27 H27A CONECT C28 4 C27 N28 H28 H28A CONECT N28 3 C28 C29 C31 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 N28 C32 H31 H31A CONECT C32 4 C31 H32 H32A H32B CONECT C71 3 N7 C72 C76 CONECT C72 3 C71 CL72 C73 CONECT CL72 1 C72 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 C76 H75 CONECT C76 3 C71 C75 CL76 CONECT CL76 1 C76 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 END HET LHL 63 HETNAM LHL 3-(2,6-dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]ph HETNAM 2 LHL enyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidi HETNAM 3 LHL n-2(1H)-one FORMUL LHL C25 H28 Cl2 N6 O2 RESIDUE LHO 42 CONECT P 4 OP2 OP3 O5' OP1 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 C5 C1' CONECT S1 1 C5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 C9 CONECT C5 3 N1 S1 C4 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C1' 4 N1 C2' O4' H1' CONECT C10 4 C7 H110 H210 H310 CONECT OP2 2 P HOP2 CONECT C2' 4 C1' C3' H12' H22' CONECT OP3 2 P HOP3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H15' H25' CONECT O5' 2 P C5' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H110 1 C10 CONECT H210 1 C10 CONECT H310 1 C10 CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HO3' 1 O3' CONECT OP1 1 P END HET LHO 42 HETNAM LHO 2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 LHO -6-methylisoquinoline-1(2H)-thione FORMUL LHO C15 H18 N1 O6 P1 S1 RESIDUE LHP 75 CONECT O3 2 C3 C26 CONECT C1 4 C2 C10 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 O3 C2 C4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 C10 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 C14 H13 CONECT C9 4 C8 C10 C11 H14 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H15 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H19 CONECT C15 4 C14 C16 H20 H21 CONECT C16 4 C15 C17 H22 H23 CONECT C17 4 C13 C16 C20 H24 CONECT C18 4 C13 H25 H26 H27 CONECT C19 4 C10 H28 H29 H30 CONECT C20 4 C17 C21 C22 H31 CONECT C21 4 C20 H32 H33 H34 CONECT C22 4 C20 C23 H35 H36 CONECT C23 4 C22 C24 H37 H38 CONECT C24 3 C23 OT1 OT2 CONECT C26 3 O3 C27 O25 CONECT C27 4 C26 C28 H39 H40 CONECT C28 4 C27 H41 H42 H43 CONECT OT1 1 C24 CONECT OT2 2 C24 H44 CONECT O25 1 C26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H31 1 C20 CONECT H32 1 C21 CONECT H33 1 C21 CONECT H34 1 C21 CONECT H35 1 C22 CONECT H36 1 C22 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 C27 CONECT H40 1 C27 CONECT H41 1 C28 CONECT H42 1 C28 CONECT H43 1 C28 CONECT H44 1 OT2 END HET LHP 75 HETSYN LHP Lithocholic acid propionate HETNAM LHP (3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid FORMUL LHP C27 H44 O4 RESIDUE LHU 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET LHU 34 HETNAM LHU L-URIDINE-5'-MONOPHOSPHATE FORMUL LHU C9 H13 N2 O9 P1 RESIDUE LHY 28 CONECT N 3 CA C1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT C1 3 N O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 O2 H2N CONECT O2 2 N2 H2O CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT CONECT H2N 1 N2 CONECT H2O 1 O2 END HET LHY 28 HETNAM LHY L-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE FORMUL LHY C10 H12 N2 O4 RESIDUE LI 1 END HET LI 1 HETNAM LI LITHIUM ION FORMUL LI Li1 1+ RESIDUE LI0 88 CONECT C1 4 C2 C5 H11 H12A CONECT C2 4 C1 C3 O5 C30 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 N1 H41 H42 CONECT N1 3 C4 C5 C6 CONECT C5 4 C1 N1 H51 H52 CONECT C6 3 N1 C7 C9 CONECT C7 3 C6 C27 H7 CONECT C8 3 C9 C28 H8 CONECT C9 3 C6 C8 H9 CONECT C10 3 O1 N2 C28 CONECT O1 1 C10 CONECT N2 3 C10 S14 HN2 CONECT S14 4 N2 C11 O2 O3 CONECT C11 3 S14 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N3 CONECT C14 3 C13 C15 N4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O2 1 S14 CONECT O3 1 S14 CONECT N3 3 C13 O24 O4 CONECT O24 1 N3 CONECT O4 1 N3 CONECT N4 3 C14 C17 HN4 CONECT C17 4 N4 C18 C25 C26 CONECT C18 4 C17 S1 H181 H182 CONECT S1 2 C18 C20 CONECT C19 3 C20 C24 H19 CONECT C20 3 S1 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 4 C17 H251 H252 H253 CONECT C26 4 C17 H261 H262 H263 CONECT C27 3 C7 C28 H27 CONECT C28 3 C8 C10 C27 CONECT O5 2 C2 C29 CONECT C29 4 O5 H291 H292 H293 CONECT C30 4 C2 C34 H301 H302 CONECT C31 3 C32 C36 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C30 C33 C35 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN4 1 N4 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 END HET LI0 88 HETNAM LI0 4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETH HETNAM 2 LI0 YL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BE HETNAM 3 LI0 NZAMIDE FORMUL LI0 C36 H40 N4 O6 S2 RESIDUE LI1 131 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 HO3 CONECT C41 4 O2 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C55 H531 H532 CONECT C55 4 C53 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H591 H592 H593 CONECT C60 4 C58 H601 H602 H603 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H58 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET LI1 131 HETSYN LI1 LIPID FRAGMENT HETNAM LI1 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TR HETNAM 2 LI1 IMETHYLHEXADECAN-16-YL]GLYCEROL FORMUL LI1 C42 H86 O3 RESIDUE LI2 58 CONECT F1 1 C2 CONECT C2 3 F1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N29 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 3 C6 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 3 N10 C12 C28 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 C27 CONECT N15 3 C14 C17 H15 CONECT C17 3 N15 C18 H17 CONECT C18 3 C17 C19 C27 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C14 C18 C28 CONECT C28 3 C11 C27 H28 CONECT N29 3 C4 C30 C34 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 O32 H311 H312 CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 H331 H332 CONECT C34 4 N29 C33 H341 H342 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET LI2 58 HETNAM LI2 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H HETNAM 2 LI2 -INDOL-5-YL]BENZAMIDE FORMUL LI2 C26 H25 F1 N4 O2 RESIDUE LI3 43 CONECT F1 1 C2 CONECT C2 3 F1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N21 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 3 C6 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 3 N10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 C19 CONECT N15 3 C14 C17 H15 CONECT C17 3 N15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C11 C19 H20 CONECT N21 3 C4 C22 C26 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 N21 C25 H261 H262 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET LI3 43 HETNAM LI3 3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE FORMUL LI3 C19 H18 F1 N3 O2 RESIDUE LI4 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 N12 N3 CONECT C6 3 C1 N3 H6 CONECT O10 2 C3 C9 CONECT N12 3 C4 H121 H122 CONECT C13 3 C15 C19 H13 CONECT C15 3 C13 C16 C23 CONECT C16 3 C15 C17 C26 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C23 3 C15 C24 C9 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C16 C25 H26 CONECT N3 2 C4 C6 CONECT C9 4 O10 C23 H9C1 H9C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H9C1 1 C9 CONECT H9C2 1 C9 END HET LI4 33 HETNAM LI4 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE FORMUL LI4 C16 H14 N2 O1 RESIDUE LI5 27 CONECT O2P 2 P H2P CONECT P 4 O2P O1P O3P HP1 CONECT O1P 1 P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O30 C30 CONECT O30 1 C4 CONECT C30 3 C4 O5 C31 CONECT O5 1 C30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT H2P 1 O2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HP1 1 P END HET LI5 27 HETNAM LI5 2-HYDROXY-4,5-DIOXOHEPTYL HYDROGEN PHOSPHONATE FORMUL LI5 C7 H13 O6 P1 RESIDUE LI6 23 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 N10 CONECT C6 3 C5 C7 C1 CONECT C7 3 C6 C8 O14 CONECT C8 3 C7 C9 O13 CONECT O12 1 C9 CONECT C9 3 C8 O12 N10 CONECT O13 2 C8 H13 CONECT N10 3 C5 C9 C11 CONECT C11 4 N10 H111 H112 H113 CONECT O14 2 C7 H14 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H4 1 C4 CONECT H13 1 O13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H14 1 O14 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET LI6 23 HETNAM LI6 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE FORMUL LI6 C10 H9 N1 O3 RESIDUE LI7 28 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 N7 C1 CONECT C8 3 O18 C9 N7 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT O18 1 C8 CONECT C9 3 C5 C8 N10 CONECT N7 3 C6 C8 HN7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 O17 CONECT O17 2 C14 H17 CONECT C16 3 C15 C11 H16 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN7 1 N7 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H17 1 O17 CONECT H16 1 C16 END HET LI7 28 HETNAM LI7 (3E)-3-[(4-HYDROXYPHENYL)IMINO]-1H-INDOL-2(3H)-ONE FORMUL LI7 C14 H10 N2 O2 RESIDUE LI8 66 CONECT C1 3 C2 C6 BR7 CONECT C2 3 C1 N3 N25 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N8 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H6 CONECT BR7 1 C1 CONECT N8 3 C4 C10 HN8 CONECT C10 3 N8 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C12 C18 H16 CONECT C18 3 N16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 C24 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 N20 C23 H241 H242 CONECT N25 3 C2 C27 H25 CONECT C27 4 N25 C28 H271 H272 CONECT C28 4 C27 C33 H281 H282 CONECT N29 3 C31 C33 H29 CONECT C31 3 N29 O32 C34 CONECT O32 1 C31 CONECT C33 4 C28 N29 H331 H332 CONECT C34 4 C31 C35 C36 C37 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 3 C34 O38 N39 CONECT O38 1 C37 CONECT N39 3 C37 H391 H392 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 N25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 N29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H391 1 N39 CONECT H392 1 N39 END HET LI8 66 HETNAM LI8 N-(3-{[5-BROMO-2-({3-[(PYRROLIDIN-1-YLCARBONYL)AMINO]PH HETNAM 2 LI8 ENYL}AMINO)PYRIMIDIN-4-YL]AMINO}PROPYL)-2,2-DIMETHYLMAL HETNAM 3 LI8 ONAMIDE FORMUL LI8 C23 H31 Br1 N8 O3 RESIDUE LI9 64 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H2 CONECT C3 3 C1 C6 C7 CONECT C4 3 C1 C5 H4 CONECT C5 3 C2 C4 F9 CONECT C6 3 C2 C3 H6 CONECT C7 3 C3 C13 C16 CONECT F9 1 C5 CONECT N10 3 C11 C16 N17 CONECT C11 4 N10 C20 C21 H11 CONECT C12 4 N17 H121 H122 H123 CONECT C13 3 C7 C14 N17 CONECT C14 3 C13 N23 C26 CONECT O15 1 C16 CONECT C16 3 C7 N10 O15 CONECT N17 3 N10 C12 C13 CONECT C18 4 C21 N22 H181 H182 CONECT C19 4 C20 N22 H191 H192 CONECT C20 4 C11 C19 H201 H202 CONECT C21 4 C11 C18 H211 H212 CONECT N22 3 C18 C19 H22 CONECT N23 2 C14 C27 CONECT C24 3 C26 N28 H24 CONECT N25 3 C27 C29 H25 CONECT C26 3 C14 C24 H26 CONECT C27 3 N23 N25 N28 CONECT N28 2 C24 C27 CONECT C29 4 N25 C30 C31 H29 CONECT C30 3 C29 C33 C34 CONECT C31 4 C29 H311 H312 H313 CONECT C32 3 C35 C36 H32 CONECT C33 3 C30 C36 H33 CONECT C34 3 C30 C35 H34 CONECT C35 3 C32 C34 H35 CONECT C36 3 C32 C33 H36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 N22 CONECT H24 1 C24 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET LI9 64 HETNAM LI9 4-(4-FLUOROPHENYL)-1-METHYL-5-(2-{[(1S)-1-PHENYLETHYL]A HETNAM 2 LI9 MINO}PYRIMIDIN-4-YL)-2-PIPERIDIN-4-YL-1,2-DIHYDRO-3H-PY HETNAM 3 LI9 RAZOL-3-ONE FORMUL LI9 C27 H29 F1 N6 O1 RESIDUE LIA 51 CONECT N1 3 C2 C6 S27 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 N9 N13 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 N13 N26 CONECT N13 2 C8 C12 CONECT C14 3 C11 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 C18 F24 CONECT C18 3 C17 C19 F25 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 O22 CONECT O22 2 C21 C23 CONECT C23 4 O22 H231 H232 H233 CONECT F24 1 C17 CONECT F25 1 C18 CONECT N26 3 C12 H261 H262 CONECT S27 4 N1 C28 O29 O30 CONECT C28 4 S27 H281 H282 H283 CONECT O29 1 S27 CONECT O30 1 S27 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET LIA 51 HETNAM LIA (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYR HETNAM 2 LIA IMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE FORMUL LIA C18 H21 F2 N5 O4 S1 RESIDUE LIB 58 CONECT N1 3 C1 C2 C3 CONECT C4 3 C7 C8 O13 CONECT C5 3 C8 C2 H5 CONECT C6 3 C7 C2 H6 CONECT C7 3 C4 C6 H7 CONECT C8 3 C4 C5 H8 CONECT C20 3 C24 C23 N19 CONECT C22 3 C26 C25 H22 CONECT C24 3 C20 CL28 C25 CONECT C26 3 C22 C23 H26 CONECT CL28 1 C24 CONECT C25 3 C22 C24 H25 CONECT C23 3 C20 C26 H23 CONECT N19 3 C20 C1 HN19 CONECT C1 3 N1 N19 O18 CONECT O18 1 C1 CONECT C2 3 N1 C5 C6 CONECT O13 2 C4 C14 CONECT C14 4 O13 H141 H142 H143 CONECT C3 3 N1 C32 N33 CONECT C32 3 C3 C37 H32 CONECT C37 3 C32 N38 H37 CONECT N38 2 C37 C34 CONECT C34 3 N38 N33 N35 CONECT N33 2 C3 C34 CONECT N35 3 C34 C40 HN35 CONECT C40 4 N35 C43 C42 H40 CONECT C43 4 C40 H431 H432 H433 CONECT C42 4 C40 C47 C46 O45 CONECT C47 4 C42 H471 H472 H473 CONECT C46 4 C42 H461 H462 H463 CONECT O45 2 C42 HO45 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT HN19 1 N19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H32 1 C32 CONECT H37 1 C37 CONECT HN35 1 N35 CONECT H40 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HO45 1 O45 END HET LIB 58 HETSYN LIB 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE HETNAM LIB 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPR HETNAM 2 LIB OPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA FORMUL LIB C23 H26 Cl1 N5 O3 RESIDUE LIC 61 CONECT N1 3 C1 C2 C3 CONECT C7 4 C9 N5 H71 H72 CONECT C13 3 C14 C9 H13 CONECT C15 3 C12 C11 H15 CONECT C21 3 C24 C25 O30 CONECT C22 3 C2 C25 H22 CONECT C24 3 C21 C23 H24 CONECT CL16 1 C12 CONECT C12 3 C15 CL16 C9 CONECT C11 3 C15 C14 H11 CONECT C14 3 C13 C11 H14 CONECT C9 3 C7 C13 C12 CONECT N5 3 C7 C1 HN5 CONECT C1 3 N1 N5 O4 CONECT O4 1 C1 CONECT C2 3 N1 C22 C23 CONECT C25 3 C21 C22 H25 CONECT O30 2 C21 C31 CONECT C31 4 O30 H311 H312 H313 CONECT C23 3 C24 C2 H23 CONECT C3 3 N1 C35 N42 CONECT C35 3 C3 C37 H35 CONECT C37 3 C35 N39 H37 CONECT N39 2 C37 C41 CONECT C41 3 N39 N42 N36 CONECT N42 2 C3 C41 CONECT N36 3 C41 C43 HN36 CONECT C43 4 N36 C45 C47 H43 CONECT C45 4 C43 H451 H452 H453 CONECT C47 4 C43 C53 O52 C51 CONECT C53 4 C47 H531 H532 H533 CONECT O52 2 C47 HO52 CONECT C51 4 C47 H511 H512 H513 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN5 1 N5 CONECT H25 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H23 1 C23 CONECT H35 1 C35 CONECT H37 1 C37 CONECT HN36 1 N36 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT HO52 1 O52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 END HET LIC 61 HETSYN LIC 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE HETNAM LIC 3-(2-CHLOROBENZYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPR HETNAM 2 LIC OPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA FORMUL LIC C24 H28 Cl1 N5 O3 RESIDUE LID 43 CONECT C5 3 N14 N6 N4 CONECT C8 3 N12 N7 N9 CONECT C10 4 N7 C11 H101 H102 CONECT N12 3 C8 C13 H12 CONECT C13 3 N12 C21 C25 CONECT C15 3 C20 C16 N14 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 F27 CONECT C21 3 C13 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT F28 1 C16 CONECT C16 3 C15 C17 F28 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT F27 1 C20 CONECT N14 3 C5 C15 H14 CONECT N6 2 C5 C1 CONECT N4 2 C5 C3 CONECT C3 3 N4 N7 C2 CONECT N7 3 C8 C10 C3 CONECT C11 4 C10 H111 H112 H113 CONECT C2 3 C3 C1 N9 CONECT C1 3 N6 C2 H1 CONECT N9 2 C8 C2 CONECT C23 3 C22 C24 H23 CONECT C25 3 C13 C24 CL26 CONECT CL26 1 C25 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 N12 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H14 1 N14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H1 1 C1 CONECT H23 1 C23 END HET LID 43 HETSYN LID 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE HETNAM LID 8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-E HETNAM 2 LID THYL-9H-PURINE-1,7-DIIUM FORMUL LID C19 H15 Cl1 F2 N6 RESIDUE LIE 45 CONECT C5 3 N2 N4 O9 CONECT C6 3 C3 N8 N2 CONECT C7 4 C26 N8 C25 H7 CONECT C10 3 N12 N11 N8 CONECT N12 3 C10 C34 HN12 CONECT C13 3 C15 O9 C16 CONECT C15 3 C13 F19 C18 CONECT C17 3 C14 C16 H17 CONECT C26 4 C7 H261 H262 H263 CONECT F40 1 C36 CONECT C36 3 F40 C39 C34 CONECT C39 3 C36 C35 H39 CONECT C35 3 C39 C38 H35 CONECT C38 3 C35 C37 H38 CONECT C37 3 C38 C34 H37 CONECT C34 3 N12 C36 C37 CONECT N11 2 C10 C3 CONECT C3 3 C6 N11 C1 CONECT C1 3 C3 N4 H1 CONECT N8 3 C6 C7 C10 CONECT C25 4 C7 H251 H252 H253 CONECT N2 2 C5 C6 CONECT N4 2 C5 C1 CONECT O9 2 C5 C13 CONECT F19 1 C15 CONECT C18 3 C15 C14 H18 CONECT C14 3 C17 C18 H14 CONECT C16 3 C13 C17 F20 CONECT F20 1 C16 CONECT H7 1 C7 CONECT HN12 1 N12 CONECT H17 1 C17 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H39 1 C39 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H18 1 C18 CONECT H14 1 C14 END HET LIE 45 HETNAM LIE 2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL- HETNAM 2 LIE 9H-PURIN-8-AMINE FORMUL LIE C20 H16 F3 N5 O1 RESIDUE LIF 58 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 F11 C7 CONECT F11 1 C8 CONECT C7 3 C6 C8 N12 CONECT N12 3 C7 C13 H12 CONECT C13 3 N12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 C23 C30 CONECT C23 3 C22 C32 O24 CONECT C32 3 C23 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 O38 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT O38 2 C35 C39 CONECT C39 4 O38 H391 H392 H393 CONECT O24 2 C23 C25 CONECT C25 3 O24 N26 C30 CONECT N26 2 C25 C27 CONECT C30 3 C22 C25 C29 CONECT C29 3 C30 N31 N28 CONECT N31 3 C29 H311 H312 CONECT N28 2 C29 C27 CONECT C27 3 N26 N28 H27 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 N12 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H311 1 N31 CONECT H312 1 N31 CONECT H27 1 C27 END HET LIF 58 HETSYN LIF N-(4-{4-AMINO-6-[4-(METHYLOXY)PHENYL]FURO[2,3-D]PYRIMID HETSYN 2 LIF IN-5-YL}PHENYL)-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL] HETSYN 3 LIF UREA HETNAM LIF N-{4-[4-AMINO-6-(4-METHOXYPHENYL)FURO[2,3-D]PYRIMIDIN-5 HETNAM 2 LIF -YL]PHENYL}-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA FORMUL LIF C27 H19 F4 N5 O3 RESIDUE LIG 29 CONECT N1 3 N3 C6 HN1 CONECT N3 2 N1 C4 CONECT C4 3 N3 C5 C21 CONECT C5 3 C4 C6 C17 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 C15 CONECT C8 3 C7 C10 HC8 CONECT C10 3 C8 N12 HC10 CONECT N12 2 C10 C13 CONECT C13 3 N12 C15 HC13 CONECT C15 3 C7 C13 HC15 CONECT C17 4 C5 C20 H171 H172 CONECT C20 3 C17 C21 C28 CONECT C21 3 C4 C20 C22 CONECT C22 3 C21 C24 HC22 CONECT C24 3 C22 C26 HC24 CONECT C26 3 C24 C28 HC26 CONECT C28 3 C20 C26 HC28 CONECT HN1 1 N1 CONECT HC8 1 C8 CONECT HC10 1 C10 CONECT HC13 1 C13 CONECT HC15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HC22 1 C22 CONECT HC24 1 C24 CONECT HC26 1 C26 CONECT HC28 1 C28 END HET LIG 29 HETNAM LIG 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE FORMUL LIG C15 H11 N3 RESIDUE LIH 42 CONECT C4A 3 C4 C8A C5 CONECT C4 3 C4A N3 N4 CONECT C2 3 N3 N1 N2 CONECT C8A 3 C4A N1 N8 CONECT C5 3 C4A C6 C5A CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 N8 H71 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C5' 3 C6' C4X N10 CONECT C6' 3 C5' C7' H6'1 CONECT C7' 3 C6' C8' H7'1 CONECT C8' 3 C7' C8X H8'1 CONECT C9 4 C6 N10 H91 H92 CONECT C4' 3 C4X C3' H4'1 CONECT C4X 3 C5' C4' C8X CONECT C8X 3 C8' C4X N1' CONECT C2' 3 C3' N1' H2'1 CONECT C3' 3 C4' C2' H3'1 CONECT N3 2 C4 C2 CONECT N1 2 C2 C8A CONECT N8 2 C8A C7 CONECT N1' 2 C8X C2' CONECT N10 3 C5' C9 H101 CONECT N4 3 C4 H41 H42 CONECT N2 3 C2 H21 H22 CONECT H71 1 C7 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6'1 1 C6' CONECT H7'1 1 C7' CONECT H8'1 1 C8' CONECT H91 1 C9 CONECT H92 1 C9 CONECT H4'1 1 C4' CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H101 1 N10 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H21 1 N2 CONECT H22 1 N2 END HET LIH 42 HETSYN LIH SRI-9439 HETNAM LIH 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[ HETNAM 2 LIH 2,3-D]PYRIMIDINE FORMUL LIH C18 H17 N7 RESIDUE LII 44 CONECT C4A 3 C4 C8A C5 CONECT C4 3 C4A N3 N4 CONECT C2 3 N3 N1 N16 CONECT C8A 3 C4A N1 N8 CONECT C5 3 C4A C6 C5A CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 N8 H71 CONECT C5A 4 C5 H51 H52 H53 CONECT C9 3 C6 C10 H91 CONECT C1' 3 C2' C6' C10 CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' H6'1 CONECT C10 3 C9 C1' H101 CONECT C2X 4 O2' H2A1 H2A2 H2A3 CONECT C5X 4 O5' H5'1 H5'2 H5'3 CONECT N3 2 C4 C2 CONECT N1 2 C2 C8A CONECT N8 2 C8A C7 CONECT N4 3 C4 H41 H42 CONECT N16 3 C2 H161 H162 CONECT O2' 2 C2' C2X CONECT O5' 2 C5' C5X CONECT H71 1 C7 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H53 1 C5A CONECT H91 1 C9 CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT H101 1 C10 CONECT H2A1 1 C2X CONECT H2A2 1 C2X CONECT H2A3 1 C2X CONECT H5'1 1 C5X CONECT H5'2 1 C5X CONECT H5'3 1 C5X CONECT H41 1 N4 CONECT H42 1 N4 CONECT H161 1 N16 CONECT H162 1 N16 END HET LII 44 HETSYN LII SRI-9662 HETNAM LII (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5 HETNAM 2 LII -METHYLPYRIDO[2,3-D]PYRIMIDINE FORMUL LII C18 H19 N5 O2 RESIDUE LIJ 96 CONECT C4 4 C5 H41 H42 H43 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C3 S8 H7 CONECT C10 4 C9 C11 N40 H10 CONECT N12 3 C13 C11 HN12 CONECT C13 4 N12 C21 C14 H13 CONECT C15 3 C20 C14 C16 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 H20 CONECT C21 4 C13 C22 O21 H21 CONECT C22 4 C21 N23 H221 H222 CONECT C24 4 N23 C25 H241 H242 CONECT C26 3 C25 C27 H26 CONECT C28 3 C27 C29 H28 CONECT C1 4 C2 H11 H12 H13A CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C7 C2 H31 H32 CONECT S8 4 C7 O8B O8A C9 CONECT O8B 1 S8 CONECT O8A 1 S8 CONECT C9 4 C10 S8 H91 H92 CONECT C11 3 C10 N12 O11 CONECT O11 1 C11 CONECT C14 4 C13 C15 H141 H142 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT O21 2 C21 HO21 CONECT N23 3 C22 C24 HN23 CONECT C25 3 C24 C26 C30 CONECT C27 3 C26 C28 O27 CONECT O27 2 C27 C31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT C31 4 O27 H311 H312 H313 CONECT N40 3 C10 C41 HN40 CONECT C41 3 N40 O42 O43 CONECT O42 1 C41 CONECT O43 2 C41 C44 CONECT C44 4 O43 C45 H441 H442 CONECT C45 3 C44 C46 C50 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C45 C49 H50 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HO21 1 O21 CONECT HN23 1 N23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HN40 1 N40 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 END HET LIJ 96 HETNAM LIJ BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHO HETNAM 2 LIJ XYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)S HETNAM 3 LIJ ULFONYL]METHYL}ETHYL]CARBAMATE FORMUL LIJ C36 H49 N3 O7 S1 RESIDUE LIK 34 CONECT O1 2 C21 HO1 CONECT C21 3 O1 O2 C14 CONECT O2 1 C21 CONECT C14 4 C21 C12 H141 H142 CONECT C12 3 C14 CC1 C7 CONECT CC1 3 C12 HC11 HC12 CONECT C7 4 C12 C1 H71 H72 CONECT C1 4 C7 C2 H11 H12 CONECT C2 3 C1 CC3 C3 CONECT CC3 3 C2 HC31 HC32 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HC11 1 CC1 CONECT HC12 1 CC1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HC31 1 CC3 CONECT HC32 1 CC3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET LIK 34 HETNAM LIK 3,6-BIS(METHYLENE)DECANOIC ACID FORMUL LIK C12 H20 O2 RESIDUE LIL 86 CONECT C1E 3 C2E O1E O3E CONECT C2E 4 C1E C3E H2E1 H2E2 CONECT C3E 4 C2E C4E O2E H3E1 CONECT C4E 4 C3E C5E H4E1 H4E2 CONECT C5E 4 C4E C6E H5E1 H5E2 CONECT C6E 4 C5E C7E H6E1 H6E2 CONECT C7E 4 C6E C8E H7E1 H7E2 CONECT C8E 4 C7E C9E H8E1 H8E2 CONECT C9E 4 C8E C0S H9E1 H9E2 CONECT C0S 4 C9E C1S H0S1 H0S2 CONECT C1S 4 C0S C2S H1S1 H1S2 CONECT C2S 4 C1S C3S H2S1 H2S2 CONECT C3S 4 C2S C4S H3S1 H3S2 CONECT C4S 4 C3S C5S H4S1 H4S2 CONECT C5S 4 C4S H5S1 H5S2 H5S3 CONECT O1E 1 C1E CONECT O2E 2 C3E C1F CONECT C1F 3 O2E C2F O1F CONECT C2F 4 C1F C3F H2F1 H2F2 CONECT C3F 4 C2F C4F H3F1 H3F2 CONECT C4F 4 C3F C5F H4F1 H4F2 CONECT C5F 4 C4F C6F H5F1 H5F2 CONECT C6F 4 C5F C7F H6F1 H6F2 CONECT C7F 4 C6F C8F H7F1 H7F2 CONECT C8F 4 C7F C9F H8F1 H8F2 CONECT C9F 4 C8F C0T H9F1 H9F2 CONECT C0T 4 C9F C1T H0T1 H0T2 CONECT C1T 4 C0T C2T H1T1 H1T2 CONECT C2T 4 C1T C3T H2T1 H2T2 CONECT C3T 4 C2T H3T1 H3T2 H3T3 CONECT O1F 1 C1F CONECT O3E 2 C1E HO3 CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H3E1 1 C3E CONECT H4E1 1 C4E CONECT H4E2 1 C4E CONECT H5E1 1 C5E CONECT H5E2 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT H7E1 1 C7E CONECT H7E2 1 C7E CONECT H8E1 1 C8E CONECT H8E2 1 C8E CONECT H9E1 1 C9E CONECT H9E2 1 C9E CONECT H0S1 1 C0S CONECT H0S2 1 C0S CONECT H1S1 1 C1S CONECT H1S2 1 C1S CONECT H2S1 1 C2S CONECT H2S2 1 C2S CONECT H3S1 1 C3S CONECT H3S2 1 C3S CONECT H4S1 1 C4S CONECT H4S2 1 C4S CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H5S3 1 C5S CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H4F1 1 C4F CONECT H4F2 1 C4F CONECT H5F1 1 C5F CONECT H5F2 1 C5F CONECT H6F1 1 C6F CONECT H6F2 1 C6F CONECT H7F1 1 C7F CONECT H7F2 1 C7F CONECT H8F1 1 C8F CONECT H8F2 1 C8F CONECT H9F1 1 C9F CONECT H9F2 1 C9F CONECT H0T1 1 C0T CONECT H0T2 1 C0T CONECT H1T1 1 C1T CONECT H1T2 1 C1T CONECT H2T1 1 C2T CONECT H2T2 1 C2T CONECT H3T1 1 C3T CONECT H3T2 1 C3T CONECT H3T3 1 C3T CONECT HO3 1 O3E END HET LIL 86 HETNAM LIL 2-TRIDECANOYLOXY-PENTADECANOIC ACID FORMUL LIL C28 H54 O4 RESIDUE LIM 46 CONECT C1J 3 C2J O1J O3J CONECT C2J 4 C1J C3J H2J1 H2J2 CONECT C3J 3 C2J C4J O2J CONECT C4J 4 C3J C5J H4J1 H4J2 CONECT C5J 4 C4J C6J H5J1 H5J2 CONECT C6J 4 C5J C7J H6J1 H6J2 CONECT C7J 4 C6J C8J H7J1 H7J2 CONECT C8J 4 C7J C9J H8J1 H8J2 CONECT C9J 4 C8J C0X H9J1 H9J2 CONECT C0X 4 C9J C1X H0X1 H0X2 CONECT C1X 4 C0X C2X H1X1 H1X2 CONECT C2X 4 C1X C3X H2X1 H2X2 CONECT C3X 4 C2X C4X H3X1 H3X2 CONECT C4X 4 C3X C5X H4X1 H4X2 CONECT C5X 4 C4X H5X1 H5X2 H5X3 CONECT O1J 1 C1J CONECT O2J 1 C3J CONECT O3J 2 C1J HO3 CONECT H2J1 1 C2J CONECT H2J2 1 C2J CONECT H4J1 1 C4J CONECT H4J2 1 C4J CONECT H5J1 1 C5J CONECT H5J2 1 C5J CONECT H6J1 1 C6J CONECT H6J2 1 C6J CONECT H7J1 1 C7J CONECT H7J2 1 C7J CONECT H8J1 1 C8J CONECT H8J2 1 C8J CONECT H9J1 1 C9J CONECT H9J2 1 C9J CONECT H0X1 1 C0X CONECT H0X2 1 C0X CONECT H1X1 1 C1X CONECT H1X2 1 C1X CONECT H2X1 1 C2X CONECT H2X2 1 C2X CONECT H3X1 1 C3X CONECT H3X2 1 C3X CONECT H4X1 1 C4X CONECT H4X2 1 C4X CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H5X3 1 C5X CONECT HO3 1 O3J END HET LIM 46 HETNAM LIM 3-OXO-PENTADECANOIC ACID FORMUL LIM C15 H28 O3 RESIDUE LIN 13 CONECT C1I 3 C2I O1I O3I CONECT C2I 4 C1I C3I H2I1 H2I2 CONECT C3I 3 C2I C4I O2I CONECT C4I 4 C3I H4I1 H4I2 H4I3 CONECT O1I 1 C1I CONECT O2I 1 C3I CONECT O3I 2 C1I HO3 CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H4I1 1 C4I CONECT H4I2 1 C4I CONECT H4I3 1 C4I CONECT HO3 1 O3I END HET LIN 13 HETNAM LIN 3-OXO-BUTYRIC ACID FORMUL LIN C4 H6 O3 RESIDUE LIO 110 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 2 P HOP1 CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HOP1 1 O1P END HET LIO 110 HETNAM LIO [1-PENTADECANOYL-2-DECANOYL-GLYCEROL-3-YL]PHOSPHONYL CH HETNAM 2 LIO OLINE FORMUL LIO C33 H67 N1 O8 P1 1+ RESIDUE LIP 27 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT P1 4 O1 O7 O8 O9 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT O7 1 P1 CONECT O8 1 P1 CONECT O9 1 P1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET LIP 27 HETNAM LIP L-MYO-INOSITOL-1-PHOSPHATE FORMUL LIP C6 H11 O9 P1 2- RESIDUE LIQ 87 CONECT C7 4 C3 S8 H71 H72 CONECT C10 4 C9 C11 N40 H10 CONECT N12 3 C13 C11 HN12 CONECT C13 4 N12 C21 C14 H13 CONECT C15 3 C20 C14 C16 CONECT C17 3 C16 C18 F17 CONECT C20 3 C15 C19 H20 CONECT C21 4 C13 C22 O4 H21 CONECT C22 4 C21 N23 H221 H222 CONECT C24 4 N23 C25 H241 H242 CONECT C26 3 C25 C27 H26 CONECT C28 4 C27 C32 H281 H282 CONECT C1 4 C1A C2 H11 H12 CONECT C1A 4 C1 H1A1 H1A2 H1A3 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C7 C2 H31A H32 CONECT S8 4 C7 O1 O2 C9 CONECT O1 1 S8 CONECT O2 1 S8 CONECT C9 4 C10 S8 H91 H92 CONECT C11 3 C10 N12 O3 CONECT O3 1 C11 CONECT C14 4 C13 C15 H141 H142 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 F19 CONECT O4 2 C21 HO4 CONECT N23 3 C22 C24 HN23 CONECT C25 3 C24 C26 C31 CONECT C27 3 C26 C28 C29 CONECT C29 3 C27 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C25 C30 H31 CONECT C32 4 C28 H321 H322 H323 CONECT N40 3 C10 C41 HN40 CONECT C41 3 N40 O5 C43 CONECT O5 1 C41 CONECT F19 1 C19 CONECT F17 1 C17 CONECT C43 3 C41 C45 C48 CONECT C45 3 C43 N44 H45 CONECT N44 2 C45 C46 CONECT C46 3 N44 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C43 C47 H48 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1A3 1 C1A CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HO4 1 O4 CONECT HN23 1 N23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HN40 1 N40 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 END HET LIQ 87 HETNAM LIQ N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLB HETNAM 2 LIQ ENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSUL HETNAM 3 LIQ FONYL)METHYL]ETHYL}NICOTINAMIDE FORMUL LIQ C33 H42 F2 N4 O5 S1 RESIDUE LIR 48 CONECT C4 3 C3 N5 O10 CONECT C7 3 N12 N6 N8 CONECT N12 3 C7 C13 C17 CONECT C13 4 N12 C14 H131 H132 CONECT C15 4 C14 C16 H151 H152 CONECT C17 4 N12 C16 H171 H172 CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C26 2 C25 N27 CONECT C1 3 C2 N5 O9 CONECT C2 3 C1 C3 N6 CONECT C3 3 C4 C2 N8 CONECT N5 3 C4 C1 C11 CONECT N6 3 C7 C2 C19 CONECT N8 3 C7 C3 HN8 CONECT O9 1 C1 CONECT O10 1 C4 CONECT C11 4 N5 H111 H112 H113 CONECT C14 4 C13 C15 N18 H14 CONECT C16 4 C15 C17 H161 H162 CONECT N18 3 C14 H181 H182 CONECT C19 4 C20 N6 H191 H192 CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 C26 CONECT N27 1 C26 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 C23 END HET LIR 48 HETNAM LIR 2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5-METH HETNAM 2 LIR YL-4,6-DIOXO-3,4,5,6-TETRAHYDROPYRROLO[3,4-D]IMIDAZOL-1 HETNAM 3 LIR -IUM FORMUL LIR C19 H21 N6 O2 1+ RESIDUE LIS 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD OD1 HG CONECT C 3 CA O OXT CONECT CD 4 CG OD1 HDC1 HDC2 CONECT O 2 C H CONECT OXT 1 C CONECT OD1 2 CG CD CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HG 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT H 1 O END HET LIS 18 HETSYN LIS 3-OXIRAN-2YLALANINE HETNAM LIS (2S,4S)-2-AMINO-4,5-EPOXIPENTANOIC ACID FORMUL LIS C5 H9 N1 O3 RESIDUE LIT 23 CONECT C1 3 C2 O15 N16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O15 CONECT C5 3 C4 N6 O14 CONECT N6 2 C5 N7 CONECT N7 2 N6 C8 CONECT C8 3 N7 S9 O14 CONECT S9 2 C8 C10 CONECT C10 4 S9 C11 H101 H102 CONECT C11 3 C10 O12 O13 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT O14 2 C5 C8 CONECT O15 2 C1 C4 CONECT N16 3 C1 O17 O18 CONECT O17 1 N16 CONECT O18 1 N16 CONECT H12 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H3 1 C3 CONECT H2 1 C2 END HET LIT 23 HETNAM LIT {[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC HETNAM 2 LIT ACID FORMUL LIT C8 H5 N3 O6 S1 RESIDUE LIU 77 CONECT C1 4 C2 C6 H11A H12 CONECT C2 4 C1 C3 C7 C8 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C9 CONECT C6 4 C1 N5 H61 H62 CONECT C7 4 C2 H71 H72 H73 CONECT C8 4 C2 H81 H82 H83 CONECT C9 3 N5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C12 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 S18 HN17 CONECT S18 4 N17 C19 O38 O39 CONECT C19 3 S18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N35 CONECT C22 3 C21 C23 N25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT N25 3 C22 C26 HN25 CONECT C26 4 N25 C27 C40 C41 CONECT C27 4 C26 S28 H271 H272 CONECT S28 2 C27 C29 CONECT C29 3 S28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT N35 3 C21 O36 O37 CONECT O36 1 N35 CONECT O37 1 N35 CONECT O38 1 S18 CONECT O39 1 S18 CONECT C40 4 C26 H401 H402 H403 CONECT C41 4 C26 H411 H412 H413 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN25 1 N25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET LIU 77 HETNAM LIU N-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitro HETNAM 2 LIU phenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamid HETNAM 3 LIU e FORMUL LIU C30 H36 N4 O5 S2 RESIDUE LIV 107 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 C41 H311 H312 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H3 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 H61 CONECT C12 4 N12 C62 C22 H12 CONECT N12 3 C12 H121 H122 CONECT C62 4 C12 O62 C52 H62 CONECT O62 2 C62 H2 CONECT C52 4 C62 O52 C42 H52 CONECT O52 2 C52 C13 CONECT C42 4 O11 C52 C32 H42 CONECT C32 4 C42 N32 C22 H32 CONECT N32 3 C32 H321 H322 CONECT C22 4 C12 C32 H221 H222 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 H1 CONECT C33 4 C23 C43 O33 H33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C53 H53 CONECT C44 4 O44 C34 C54 H44 CONECT O44 2 C44 C15 CONECT C34 4 C44 O34 C24 H34 CONECT O34 2 C34 H4 CONECT C24 4 C34 N24 C14 H24 CONECT N24 3 C24 H241 H242 CONECT C14 4 C24 O33 O54 H14 CONECT O33 2 C33 C14 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H11A H12A CONECT N64 3 C64 H641 H642 CONECT C15 4 O44 C25 O55 H15 CONECT C25 4 C15 C35 O25 H25 CONECT C35 4 C25 C45 O35 H35 CONECT C45 4 C35 C55 O45 H45 CONECT C55 4 C45 C65 O55 H55 CONECT C65 4 C55 O65 H651 H652 CONECT O25 2 C25 H7 CONECT O35 2 C35 H6 CONECT O45 2 C45 H5 CONECT O55 2 C15 C55 CONECT O65 2 C65 H65 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H41 1 C41 CONECT H3 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H62 1 C62 CONECT H2 1 O62 CONECT H52 1 C52 CONECT H42 1 C42 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H1 1 O23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H53 1 O53 CONECT H44 1 C44 CONECT H34 1 C34 CONECT H4 1 O34 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H14 1 C14 CONECT H54 1 C54 CONECT H11A 1 C64 CONECT H12A 1 C64 CONECT H641 1 N64 CONECT H642 1 N64 CONECT H15 1 C15 CONECT H25 1 C25 CONECT H35 1 C35 CONECT H45 1 C45 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H7 1 O25 CONECT H6 1 O35 CONECT H5 1 O45 CONECT H65 1 O65 END HET LIV 107 HETSYN LIV LIVIDOMYCIN A; O-2-AMINO-2,3-DIDEOXY-ALPHA-D-GLUCOPYRAN HETSYN 2 LIV OSYL-(1,4)-O-[BETA-D-MANNOPYRANOSYL-(1,4)-O-2,6-DIAMINO HETSYN 3 LIV -2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-RIBOFURAN HETSYN 4 LIV OSYL-(1,5)-2-DEOXY-D-STREPTAMINE HETNAM LIV (2R,3S,4S,5S,6R)-2-((2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOME HETNAM 2 LIV THYL)-6-((2R,3S,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO- HETNAM 3 LIV 2-((2S,3R,5S,6R)-3-AMINO-5-HYDROXY-6-(HYDROXYMETHYL)-TE HETNAM 4 LIV TRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-4-HY HETNAM 5 LIV DROXY-2-(HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLOXY)-4-HYDR HETNAM 6 LIV OXY-TETRAHYDRO-2H-PYRAN-3-YLOXY)-6-(HYDROXYMETHYL)-TETR HETNAM 7 LIV AHYDRO-2H-PYRAN-3,4,5-TRIOL FORMUL LIV C29 H55 N5 O18 RESIDUE LIW 93 CONECT C 3 C1 C5 H CONECT C1 3 C C2 N CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 3 C C4 H5 CONECT N 3 C1 C8 C11 CONECT C6 3 C4 N1 O CONECT N1 3 C6 S HN1 CONECT S 4 N1 C7 O1 O2 CONECT C7 3 S C13 C17 CONECT C8 4 N C9 H81 H82 CONECT C9 4 C8 N2 H91 H92 CONECT N2 3 C9 C10 C12 CONECT C10 4 N2 C11 H101 H102 CONECT C11 4 N C10 H111 H112 CONECT C12 4 N2 C32 H121 H122 CONECT O 1 C6 CONECT O1 1 S CONECT O2 1 S CONECT C13 3 C7 C14 H13 CONECT C14 3 C13 C15 N3 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 H16 CONECT C17 3 C7 C16 H17 CONECT N3 3 C14 O3 O4 CONECT O3 1 N3 CONECT O4 1 N3 CONECT N4 3 C15 C18 HN4 CONECT C18 4 N4 C19 C20 C27 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 S1 H201 H202 CONECT S1 2 C20 C21 CONECT C21 3 S1 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C18 H271 H272 H273 CONECT C28 3 C29 C33 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C12 C31 C33 CONECT C33 3 C28 C32 C39 CONECT C34 3 C35 C39 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C33 C34 C38 CONECT H 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET LIW 93 HETNAM LIW 4-[4-(BIPHENYL-2-YLMETHYL)PIPERAZIN-1-YL]-N-[(4-{[1,1-D HETNAM 2 LIW IMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFON HETNAM 3 LIW YL]BENZAMIDE FORMUL LIW C40 H41 N5 O5 S2 RESIDUE LIX 82 CONECT N1 2 C1 C2 CONECT N3 3 C20 C1 HN3 CONECT C4 3 C1 C3 C12 CONECT C5 4 C6 C3 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C11 N5 C9 CONECT C13 4 C14 H131 H132 H133 CONECT C15 3 N5 O3 C14 CONECT C17 4 C16 C18 H171 H172 CONECT C20 4 N3 C21 H201 H202 CONECT C21 4 C20 N6 H211 H212 CONECT C22 4 C14 H221 H222 H223 CONECT C24 3 C25 C23 H24 CONECT C26 3 C25 C32 C27 CONECT C28 3 C27 C23 H28 CONECT O5 1 S1 CONECT S1 4 O5 O4 C30 N6 CONECT O4 1 S1 CONECT C30 3 S1 C29 C31 CONECT C29 3 C30 C25 H29 CONECT C25 3 C24 C26 C29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C26 C31 H32 CONECT C27 3 C26 C28 H27 CONECT C23 3 C24 C28 H23 CONECT N6 3 C21 S1 HN6 CONECT C1 3 N1 N3 C4 CONECT C3 3 C4 C5 N2 CONECT N2 2 C3 C2 CONECT C2 3 N1 N2 N4 CONECT N4 3 C2 HN41 HN42 CONECT C12 3 C4 C7 C11 CONECT C11 3 C10 C12 H11 CONECT N5 3 C10 C15 C16 CONECT C16 4 C17 N5 H161 H162 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT O3 1 C15 CONECT C14 4 C13 C15 C22 O2 CONECT O2 2 C14 C9 CONECT C9 3 C8 C10 O2 CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H27 1 C27 CONECT H23 1 C23 CONECT HN6 1 N6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET LIX 82 HETNAM LIX N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-DIMET HETNAM 2 LIX HYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL]PYRIMIDIN- HETNAM 3 LIX 4-YL}AMINO)ETHYL]NAPHTHALENE-2-SULFONAMIDE FORMUL LIX C32 H38 N6 O5 S1 RESIDUE LIY 62 CONECT N1 2 C1 C2 CONECT N3 3 C1 HN31 HN32 CONECT C4 3 C1 C3 C12 CONECT C6 4 C20 C3 H61 H62 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C11 C9 N5 CONECT C13 4 C9 C14 H131 H132 CONECT C15 4 C21 C14 N5 H15 CONECT C17 4 C16 C18 H171 H172 CONECT C20 4 C6 H201 H202 H203 CONECT C21 3 C15 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C26 3 C21 C25 H26 CONECT C1 3 N1 N3 C4 CONECT C3 3 C4 C6 N2 CONECT N2 2 C3 C2 CONECT C2 3 N1 N2 N4 CONECT N4 3 C2 HN41 HN42 CONECT C12 3 C4 C7 C11 CONECT C11 3 C10 C12 H11 CONECT C9 3 C8 C10 C13 CONECT C14 4 C13 C15 H141 H142 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT N5 3 C10 C15 C16 CONECT C16 4 C17 N5 H161 H162 CONECT C18 4 C17 O1 H181 H182 CONECT O1 2 C18 C19 CONECT C19 4 O1 H191 H192 H193 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET LIY 62 HETNAM LIY 6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TE HETNAM 2 LIY TRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE FORMUL LIY C25 H31 N5 O1 RESIDUE LIZ 94 CONECT N1 3 C4 C11 C2 CONECT N3 3 C8 C10 C14 CONECT C4 4 N1 C3 H4 H4A CONECT C5 3 C6 O6 O5 CONECT C6 4 C5 N2 H6 H6A CONECT C7 3 C8 O7 O8 CONECT C8 4 N3 C7 H8 H8A CONECT C10 4 N3 C9 H10 H10A CONECT C13 4 C15 C14 N2 H13 CONECT C15 4 C13 C16 H15 H15A CONECT C17 4 C18 C16 H17 H17A CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 N4 CONECT C24 3 C19 C23 H24 CONECT C26 3 N4 S1 N5 CONECT C28 4 N5 C29 C30 C27 CONECT O7 1 C7 CONECT O8 2 C7 HO8 CONECT C9 3 C10 O10 O9 CONECT O10 2 C9 HO10 CONECT O9 1 C9 CONECT C14 4 N3 C13 C18 H14 CONECT C18 4 C17 C14 H18 H18A CONECT C16 4 C15 C17 H16 H16A CONECT N2 3 C6 C13 C12 CONECT O6 2 C5 HO6 CONECT O5 1 C5 CONECT C12 4 N2 C11 H12 H12A CONECT C11 4 N1 C12 C25 H11 CONECT C3 3 C4 O4 O3 CONECT O4 2 C3 HO4 CONECT O3 1 C3 CONECT C2 4 N1 C1 H2 H2A CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO1 CONECT C25 4 C11 C19 H25 H25A CONECT C19 3 C20 C24 C25 CONECT C23 3 C22 C24 H23 CONECT N4 3 C22 C26 HN4 CONECT S1 1 C26 CONECT N5 3 C26 C28 HN5 CONECT C29 4 C28 O11 H29 H29A CONECT O11 2 C29 HO11 CONECT C30 4 C28 O12 H30 H30A CONECT O12 2 C30 HO12 CONECT C27 4 C28 O13 H27 H27A CONECT O13 2 C27 HO13 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT HO8 1 O8 CONECT HO10 1 O10 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO6 1 O6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO1 1 O1 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H23 1 C23 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HO11 1 O11 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HO12 1 O12 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO13 1 O13 END HET LIZ 94 HETNAM LIZ N-{(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl}-N-{(2 HETNAM 2 LIZ R)-2-[bis(carboxymethyl)amino]-3-[4-({[2-hydroxy-1,1-bi HETNAM 3 LIZ s(hydroxymethyl)ethyl]carbamothioyl}amino)phenyl]propyl HETNAM 4 LIZ }glycine FORMUL LIZ C30 H45 N5 O13 S1 RESIDUE LJ1 33 CONECT CAA 4 CAM HAA HAAA HAAB CONECT CAM 3 CAA CAK CAQ CONECT CAK 3 CAM CAP HAK CONECT CAQ 3 CAM OAC CAN CONECT OAC 2 CAQ HOAC CONECT CAN 3 CAQ CAB CAL CONECT CAB 4 CAN HAB HABA HABB CONECT CAL 3 CAN CAP HAL CONECT CAP 3 CAK CAL CAE CONECT CAE 3 CAP CAD HAE CONECT CAD 3 CAE CAO HAD CONECT CAO 3 CAD CAI CAJ CONECT CAI 3 CAO CAG HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAJ HAH CONECT CAJ 3 CAO CAH HAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAK 1 CAK CONECT HOAC 1 OAC CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAL 1 CAL CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ END HET LJ1 33 HETSYN LJ1 3,5-Dimethyl-4-hydroxystilbene HETNAM LJ1 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol FORMUL LJ1 C16 H16 O1 RESIDUE LJ2 27 CONECT CAK 3 CAM CAQ HAK CONECT CAM 3 CAK BRAB CAO CONECT BRAB 1 CAM CONECT CAO 3 CAM OAA CAN CONECT OAA 2 CAO HOAA CONECT CAN 3 CAO BRAC CAL CONECT BRAC 1 CAN CONECT CAL 3 CAN CAQ HAL CONECT CAQ 3 CAK CAL CAE CONECT CAE 3 CAQ CAD HAE CONECT CAD 3 CAE CAP HAD CONECT CAP 3 CAD CAI CAJ CONECT CAI 3 CAP CAG HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAJ HAH CONECT CAJ 3 CAP CAH HAJ CONECT HAK 1 CAK CONECT HOAA 1 OAA CONECT HAL 1 CAL CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ END HET LJ2 27 HETSYN LJ2 3,5-Dibromo-4-hydroxystilbene HETNAM LJ2 2,6-dibromo-4-[(E)-2-phenylethenyl]phenol FORMUL LJ2 C14 H10 Br2 O1 RESIDUE LJ3 23 CONECT CAI 3 CAL CAO HAI CONECT CAL 3 CAI BRAB CAK CONECT BRAB 1 CAL CONECT CAK 3 CAL OAA CAM CONECT OAA 2 CAK HOAA CONECT CAM 3 CAK BRAC CAJ CONECT BRAC 1 CAM CONECT CAJ 3 CAM CAO HAJ CONECT CAO 3 CAI CAJ CAN CONECT CAN 3 CAO CAG CAH CONECT CAG 3 CAN CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAN CAF HAH CONECT HAI 1 CAI CONECT HOAA 1 OAA CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH END HET LJ3 23 HETSYN LJ3 3,5-Dibromo-4-hydroxybiphenyl HETNAM LJ3 3,5-dibromobiphenyl-4-ol FORMUL LJ3 C12 H8 Br2 O1 RESIDUE LJ4 24 CONECT CAI 3 CAL CAO HAI CONECT CAL 3 CAI BRAB CAP CONECT BRAB 1 CAL CONECT CAP 3 CAL OAA CAM CONECT OAA 2 CAP HOAA CONECT CAM 3 CAP BRAC CAJ CONECT BRAC 1 CAM CONECT CAJ 3 CAM CAO HAJ CONECT CAO 3 CAI CAJ OAK CONECT OAK 2 CAO CAN CONECT CAN 3 OAK CAG CAH CONECT CAG 3 CAN CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAN CAF HAH CONECT HAI 1 CAI CONECT HOAA 1 OAA CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH END HET LJ4 24 HETSYN LJ4 1,3-Dibromo-2-hydroxy-5-phenoxybenzene HETNAM LJ4 2,6-dibromo-4-phenoxyphenol FORMUL LJ4 C12 H8 Br2 O2 RESIDUE LJ5 27 CONECT CAJ 3 CAO CAN HAJ CONECT CAO 3 CAJ BRAC CAR CONECT BRAC 1 CAO CONECT CAR 3 CAO OAB CAP CONECT OAB 2 CAR HOAB CONECT CAP 3 CAR BRAD CAK CONECT BRAD 1 CAP CONECT CAK 3 CAP CAN HAK CONECT CAN 3 CAJ CAK NAL CONECT NAL 3 CAN CAM HNAL CONECT CAM 3 NAL OAA CAQ CONECT OAA 1 CAM CONECT CAQ 3 CAM CAH CAI CONECT CAH 3 CAQ CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAI HAG CONECT CAI 3 CAQ CAG HAI CONECT HAJ 1 CAJ CONECT HOAB 1 OAB CONECT HAK 1 CAK CONECT HNAL 1 NAL CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI END HET LJ5 27 HETNAM LJ5 N-(3,5-dibromo-4-hydroxyphenyl)benzamide FORMUL LJ5 C13 H9 Br2 N1 O2 RESIDUE LJ9 49 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 C03 H02 H02A CONECT C03 3 C02 N04 C11 CONECT N04 2 C03 N05 CONECT N05 3 N04 C06 C20 CONECT C06 3 N05 C07 C11 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 N12 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C03 C06 C10 CONECT N12 3 C08 C13 C19 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 C15 C18 H14 CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C14 C17 C19 H18 CONECT C19 4 N12 C18 H19 H19A CONECT C20 3 N05 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET LJ9 49 HETNAM LJ9 3-ethyl-6-[(3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H HETNAM 2 LJ9 )-yl]-1-phenyl-1H-indazole FORMUL LJ9 C21 H24 N4 RESIDUE LJE 50 CONECT C1 3 C2 C6 H1 CONECT F1 1 C7 CONECT N1 2 C9 C10 CONECT O1 2 C16 C18 CONECT C2 3 C1 C3 H2 CONECT F2 1 C7 CONECT N2 2 C10 C11 CONECT O2 1 C8 CONECT C3 3 C2 C4 C7 CONECT F3 1 C7 CONECT N3 2 C16 C17 CONECT C4 3 C3 C5 H4 CONECT N4 3 C8 C21 HN4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT C7 4 F1 F2 C3 F3 CONECT C8 3 O2 N4 C5 CONECT C9 3 N1 C12 C15 CONECT C10 3 N1 N2 H10 CONECT C11 3 N2 C12 H11 CONECT C12 3 C9 C11 H12 CONECT C13 3 C14 C17 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C9 C14 C16 CONECT C16 3 O1 N3 C15 CONECT C17 3 N3 C13 H17 CONECT C18 3 O1 C19 C23 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 N4 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 C19 H24 H24A H24B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET LJE 50 HETNAM LJE N-{3-methyl-4-[(3-pyrimidin-4-ylpyridin-2-yl)oxy]phenyl HETNAM 2 LJE }-3-(trifluoromethyl)benzamide FORMUL LJE C24 H17 F3 N4 O2 RESIDUE LJF 59 CONECT C10 3 N4 H10 H10A CONECT N4 2 C10 C1 CONECT C1 3 N4 N1 N2 CONECT N1 2 C1 C2 CONECT N2 2 C1 C4 CONECT C4 3 N2 C3 H4 CONECT C3 3 C4 F1 C2 CONECT F1 1 C3 CONECT C2 3 N1 C3 C5 CONECT C5 3 C2 C6 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N3 H8 CONECT N3 2 C8 C9 CONECT C9 3 C5 N3 O1 CONECT O1 2 C9 C11 CONECT C11 3 O1 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 N5 CONECT N5 3 C14 C17 HN5 CONECT C17 3 N5 O2 C18 CONECT O2 1 C17 CONECT C18 3 C17 C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 N6 CONECT N6 3 C19 C24 HN6 CONECT C24 3 N6 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN5 1 N5 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN6 1 N6 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET LJF 59 HETNAM LJF N-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]p HETNAM 2 LJF yridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide FORMUL LJF C29 H21 F1 N6 O2 RESIDUE LJG 74 CONECT N1 3 C5 C2 HN1 CONECT C5 4 N1 C6 H5 H5A CONECT C6 4 C5 N7 H6 H6A CONECT C8 4 N7 C9 H8 H8A CONECT C10 4 C9 H10 H10A H10B CONECT C13 3 S12 C18 C14 CONECT C15 3 C16 C14 H15 CONECT C17 3 C18 C16 H17 CONECT C22 4 N4 C23 H22 H22A CONECT C24 4 C23 H24 H24A H24B CONECT C28 3 C27 C29 H28 CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C22 C3 S26 CONECT S26 4 N4 O35 O34 C27 CONECT O35 1 S26 CONECT O34 1 S26 CONECT C27 3 C28 S26 C32 CONECT C32 3 C27 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 N33 C29 CONECT N33 3 C30 HN33 HN3A CONECT C29 3 C28 C30 H29 CONECT C23 4 C22 C24 C25 H23 CONECT C25 4 C23 H25 H25A H25B CONECT N7 3 C6 C8 S12 CONECT S12 4 C13 N7 O21 O20 CONECT O21 1 S12 CONECT O20 1 S12 CONECT C18 3 C13 C17 H18 CONECT C16 3 C15 C17 N19 CONECT N19 3 C16 HN19 HN1A CONECT C14 3 C13 C15 H14 CONECT C9 4 C8 C10 C11 H9 CONECT C11 4 C9 H11 H11A H11B CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H28 1 C28 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H32 1 C32 CONECT H31 1 C31 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H29 1 C29 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT HN1A 1 N19 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET LJG 74 HETNAM LJG N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpro HETNAM 2 LJG pyl)benzenesulfonamide] FORMUL LJG C24 H39 N5 O4 S2 RESIDUE LJH 76 CONECT N1 3 C5 C2 HN1 CONECT C5 4 N1 C6 H5 H5A CONECT C6 4 C5 N7 H6 H6A CONECT C8 4 N4 C9 H8 H8A CONECT C10 3 C9 C11 H10 CONECT C13 3 C14 C12 H13 CONECT C17 3 C18 C16 H17 CONECT C28 3 C27 C29 H28 CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C8 C3 S15 CONECT C27 3 C28 C26 H27 CONECT C31 3 C30 C26 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C28 C30 H29 CONECT C25 4 N7 C26 H25 H25A CONECT N7 3 C6 C25 S32 CONECT C18 3 C17 C19 H18 CONECT C16 3 C17 S15 C21 CONECT C14 3 C13 C9 H14 CONECT C9 3 C8 C10 C14 CONECT C11 3 C10 C12 H11 CONECT S15 4 N4 C16 O24 O23 CONECT O24 1 S15 CONECT O23 1 S15 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 N22 CONECT N22 3 C19 HN22 HN2A CONECT C12 3 C13 C11 H12 CONECT S32 4 N7 O41 O40 C33 CONECT O41 1 S32 CONECT O40 1 S32 CONECT C33 3 S32 C38 C34 CONECT C38 3 C33 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 N39 C35 CONECT N39 3 C36 HN39 HN3A CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT C26 3 C27 C31 C25 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H28 1 C28 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H12 1 C12 CONECT H38 1 C38 CONECT H37 1 C37 CONECT HN39 1 N39 CONECT HN3A 1 N39 CONECT H35 1 C35 CONECT H34 1 C34 END HET LJH 76 HETNAM LJH N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzen HETNAM 2 LJH esulfonamide) FORMUL LJH C30 H35 N5 O4 S2 RESIDUE LJZ 64 CONECT OAA 1 CBE CONECT OAB 1 CBF CONECT OAC 1 CBG CONECT OAD 1 CBH CONECT CLAE 1 CBK CONECT CLAF 1 CBL CONECT CAG 3 NAY CBI HAG CONECT CAH 3 NAZ CBJ HAH CONECT CAI 3 CAK CAM HAI CONECT CAJ 3 CAL CAN HAJ CONECT CAK 3 CAI CAO HAK CONECT CAL 3 CAJ CAP HAL CONECT CAM 3 CAI CBK HAM CONECT CAN 3 CAJ CBL HAN CONECT CAO 3 CAK CBM HAO CONECT CAP 3 CAL CBN HAP CONECT CAQ 3 CAR CBI HAQ CONECT CAR 3 CAQ CBJ HAR CONECT CAS 3 CAT CBI HAS CONECT CAT 3 CAS CBJ HAT CONECT CAU 4 CAW CBE HAU HAUA CONECT CAV 4 CAX CBF HAV HAVA CONECT CAW 4 CAU CBG HAW HAWA CONECT CAX 4 CAV CBH HAX HAXA CONECT NAY 2 CAG NBA CONECT NAZ 2 CAH NBB CONECT NBA 2 NAY CBE CONECT NBB 2 NAZ CBF CONECT NBC 3 CBG CBM HNBC CONECT NBD 3 CBH CBN HNBD CONECT CBE 3 OAA CAU NBA CONECT CBF 3 OAB CAV NBB CONECT CBG 3 OAC CAW NBC CONECT CBH 3 OAD CAX NBD CONECT CBI 3 CAG CAQ CAS CONECT CBJ 3 CAH CAR CAT CONECT CBK 3 CLAE CAM CBM CONECT CBL 3 CLAF CAN CBN CONECT CBM 3 CAO NBC CBK CONECT CBN 3 CAP NBD CBL CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HNBC 1 NBC CONECT HNBD 1 NBD END HET LJZ 64 HETNAM LJZ 4,4'-{cyclohexa-2,5-diene-1,4-diylidenebis[(E)methylyli HETNAM 2 LJZ dene(E)diazene-2,1-diyl]}bis[N-(2-chlorophenyl)-4-oxobu HETNAM 3 LJZ tanamide] FORMUL LJZ C28 H24 Cl2 N6 O4 RESIDUE LK0 104 CONECT C24 3 O31 O25 N23 CONECT O31 1 C24 CONECT O25 2 C24 C26 CONECT C26 4 O25 H26 H26A H26B CONECT N23 3 C24 C22 HN23 CONECT C22 4 N23 C28 C21 H22 CONECT C28 4 C22 C29 C30 C50 CONECT C29 4 C28 H29 H29A H29B CONECT C30 4 C28 H30 H30A H30B CONECT C50 4 C28 H50 H50A H50B CONECT C21 3 C22 O27 N6 CONECT O27 1 C21 CONECT N1 3 C2 C32 HN1 CONECT C4 4 C7 C3 H4 H4A CONECT C5 4 C15 C2 H5 H5A CONECT C7 4 C4 C8 N6 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C10 3 C9 C11 H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C5 C20 C16 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 H20 CONECT C2 4 N1 C5 C3 H2 CONECT C3 4 C4 C2 O51 H3 CONECT N6 3 C21 C7 HN6 CONECT C9 3 C8 C10 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C9 H14 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C19 C44 CONECT C19 3 C20 C18 H19 CONECT C44 3 C18 C45 C49 CONECT C45 3 C44 N46 H45 CONECT N46 2 C45 C47 CONECT C47 3 N46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT O51 2 C3 HO51 CONECT N34 3 C33 C35 HN34 CONECT C33 4 N34 C38 C32 H33 CONECT C38 4 C33 C39 C40 C43 CONECT C39 4 C38 H39 H39A H39B CONECT C40 4 C38 H40 H40A H40B CONECT C43 4 C38 H43 H43A H43B CONECT C32 3 N1 C33 O37 CONECT O37 1 C32 CONECT C35 3 N34 O41 O36 CONECT O41 1 C35 CONECT O36 2 C35 C42 CONECT C42 4 O36 H42 H42A H42B CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HN23 1 N23 CONECT H22 1 C22 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H50B 1 C50 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT HO51 1 O51 CONECT HN34 1 N34 CONECT H33 1 C33 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 END HET LK0 104 HETNAM LK0 methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbon HETNAM 2 LK0 ylamino)-3,3-dimethyl-butanoyl]amino]-3-oxidanyl-6-phen HETNAM 3 LK0 yl-1-(4-pyridin-3-ylphenyl)hexan-2-yl]amino]-3,3-dimeth HETNAM 4 LK0 yl-1-oxidanylidene-butan-2-yl]carbamate FORMUL LK0 C39 H53 N5 O7 RESIDUE LK1 51 CONECT O28 1 S11 CONECT S11 4 O28 O27 N C12 CONECT O27 1 S11 CONECT N 3 S11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT C12 3 S11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C21 C14 CONECT C21 3 C15 C20 H21 CONECT C20 3 C21 C19 O22 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C14 H18 CONECT C14 3 C15 C18 C13 CONECT C13 3 C12 C14 H13 CONECT O22 2 C20 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HE2 1 OE2 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET LK1 51 HETNAM LK1 N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-L-GLUTAMIC ACID FORMUL LK1 C19 H23 N1 O7 S1 RESIDUE LK2 51 CONECT O32 1 S11 CONECT S11 4 O32 O33 N C12 CONECT O33 1 S11 CONECT N 3 S11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT C12 3 S11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C21 3 C15 C20 H21 CONECT C20 3 C21 C19 O22 CONECT C19 3 C20 C18 H19 CONECT C18 3 C16 C19 H18 CONECT O22 2 C20 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 C29 H241 H242 CONECT C29 4 C24 C44 H291 H292 CONECT C44 4 C29 H441 H442 H443 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HE2 1 OE2 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET LK2 51 HETNAM LK2 N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-D-GLUTAMIC ACID FORMUL LK2 C19 H23 N1 O7 S1 RESIDUE LK3 54 CONECT O28 1 S11 CONECT S11 4 O28 O27 N C12 CONECT O27 1 S11 CONECT N 3 S11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD HE1 CONECT C12 3 S11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C21 C14 CONECT C21 3 C15 C20 H21 CONECT C20 3 C21 C19 O22 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C14 H18 CONECT C14 3 C15 C18 C13 CONECT C13 3 C12 C14 H13 CONECT O22 2 C20 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C30 H261 H262 CONECT C30 4 C26 H301 H302 H303 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HE1 1 OE1 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET LK3 54 HETNAM LK3 N-{[6-(PENTYLOXY)NAPHTHALEN-2-YL]SULFONYL}-D-GLUTAMIC A HETNAM 2 LK3 CID FORMUL LK3 C20 H25 N1 O7 S1 RESIDUE LK4 53 CONECT N31 1 C30 CONECT C30 2 N31 C27 CONECT C27 3 C30 C28 C26 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C24 H29 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C29 C25 C23 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C20 CONECT C20 3 O22 C19 C21 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C16 H18 CONECT C21 3 C20 C15 H21 CONECT C15 3 C21 C16 C14 CONECT C16 3 C18 C15 C17 CONECT C17 3 C16 C12 H17 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C17 C13 S11 CONECT S11 4 C12 O33 O32 N CONECT O33 1 S11 CONECT O32 1 S11 CONECT N 3 S11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HE2 1 OE2 END HET LK4 53 HETNAM LK4 N-({6-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-G HETNAM 2 LK4 LUTAMIC ACID FORMUL LK4 C23 H20 N2 O7 S1 RESIDUE LK5 49 CONECT C1 4 C3 H11 H12 H13 CONECT C3 4 C1 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 O4 H51 H52 CONECT O4 2 C5 C6 CONECT C6 4 O4 C7 C11 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 C14 H10 CONECT C11 3 C6 C10 C12 CONECT C12 3 C11 C13 N1 CONECT C13 3 C12 O3 O2 CONECT O3 1 C13 CONECT O2 2 C13 HO2 CONECT N1 3 C12 C14 HN1 CONECT C14 4 C10 N1 C15 H14 CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 C2 H161 H162 CONECT C2 4 C16 H21 H22 H23 CONECT C17 3 C15 O1 H17 CONECT O1 1 C17 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H17 1 C17 END HET LK5 49 HETNAM LK5 (1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7, HETNAM 2 LK5 7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID FORMUL LK5 C17 H27 N1 O4 RESIDUE LK7 38 CONECT C1 4 C2 H11 H12 H13A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 O1 H4 CONECT O1 1 C4 CONECT C5 4 C3 N1 C9 H5 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 C7 C8 CONECT C7 3 C6 O2 O3 CONECT O2 1 C7 CONECT O3 2 C7 HO3 CONECT C8 3 C6 C9 C13 CONECT C9 4 C5 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C8 C12 O4 H13 CONECT O4 2 C13 C14 CONECT C14 4 O4 H141 H142 H143 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET LK7 38 HETNAM LK7 (1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5, HETNAM 2 LK7 6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID FORMUL LK7 C14 H19 N1 O4 RESIDUE LKA 25 CONECT C5 4 S0 C4 C6 H5 CONECT S0 2 C5 C1 CONECT C1 4 S0 N1 C2 H1 CONECT N1 3 C1 HN11 HN12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET LKA 25 HETNAM LKA 5-THIO-A/B-D-MANNOPYRANOSYLAMINE FORMUL LKA C6 H13 N1 O4 S1 RESIDUE LKC 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2'1 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' C6' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H3T CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5T CONECT C5A 4 C5 H5M1 H5M2 H5M3 CONECT O2' 2 C2' C6' CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5T 1 O5' CONECT H5M1 1 C5A CONECT H5M2 1 C5A CONECT H5M3 1 C5A CONECT H6'1 1 C6' CONECT H6'2 1 C6' END HET LKC 34 HETNAM LKC 4-AMINO-1-[(1S,3R,4R,7S)-7-HYDROXY-1-(HYDROXYMETHYL)-2, HETNAM 2 LKC 5-DIOXABICYCLO[2.2.1]HEPT-3-YL]-5-METHYLPYRIMIDIN-2(1H) HETNAM 3 LKC -ONE FORMUL LKC C11 H15 N3 O5 RESIDUE LKF 50 CONECT CAL 4 CAO NAH HAL1 HAL2 CONECT CAO 4 CAL OAK HAO1 HAO2 CONECT OAK 2 CAO CAN CONECT CAN 4 OAK CAM HAN1 HAN2 CONECT CAM 4 CAN NAH HAM1 HAM2 CONECT NAH 3 CAL CAM CAC CONECT CAC 3 NAH NAF CAA CONECT NAF 2 CAC CAJ CONECT CAJ 3 NAF CAI HAJ CONECT CAI 3 CAJ NAB HAI CONECT NAB 3 CAI CAA CAE CONECT CAA 3 CAC NAB NAD CONECT NAD 2 CAA CAG CONECT CAG 3 NAD CAP CAE CONECT CAP 4 CAG HAP1 HAP2 HAP3 CONECT CAE 3 NAB CAG CAQ CONECT CAQ 3 CAE CAS CAT CONECT CAS 3 CAQ NAR HAS CONECT CAT 3 CAQ NAU HAT CONECT NAU 2 CAT NAR CONECT NAR 3 CAS NAU CAV CONECT CAV 4 NAR CAW HAV1 HAV2 CONECT CAW 4 CAV CAZ OAX HAW CONECT CAZ 4 CAW HAZ1 HAZ2 HAZ3 CONECT OAX 2 CAW CAY CONECT CAY 4 OAX HAY1 HAY2 HAY3 CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAP3 1 CAP CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW 1 CAW CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY END HET LKF 50 HETNAM LKF 4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-im HETNAM 2 LKF idazo[1,2-a]pyrazin-8-yl]morpholine FORMUL LKF C18 H24 N6 O2 RESIDUE LKG 37 CONECT N1 3 C10 C11 N2 CONECT N3 2 C10 N4 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 3 C4 C8 N2 CONECT C8 3 C7 C9 H8 CONECT C10 3 N1 N3 C9 CONECT C13 3 C14 C18 C12 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 C18 H17 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 O1 CONECT O1 2 C16 HO1 CONECT C18 3 C13 C17 H18 CONECT C12 4 C13 C11 H12 H12A CONECT C11 3 N1 C12 N4 CONECT N2 2 N1 C7 CONECT N4 2 N3 C11 CONECT C9 3 C8 C10 H9 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H14 1 C14 CONECT HO1 1 O1 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET LKG 37 HETNAM LKG 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl HETNAM 2 LKG ]phenol FORMUL LKG C18 H14 N4 O1 RESIDUE LKJ 127 CONECT C1 3 N1 O1 C11 CONECT N1 3 C1 C2 C5 CONECT O1 1 C1 CONECT C2 4 N1 C3 C6 H2 CONECT N2 3 C6 C7 C10 CONECT O2 1 C17 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C17 C18 HN3 CONECT O3 1 C32 CONECT C4 4 C3 C5 H4 H4A CONECT N4 2 C16 C31 CONECT O4 2 C53 HO4 CONECT C5 4 N1 C4 H5 H5A CONECT N5 3 C32 C33 C36 CONECT O5 1 C53 CONECT C6 4 C2 N2 H6 H6A CONECT N6 3 C37 C38 C41 CONECT O6 1 C45 CONECT C7 3 N2 C8 H7 CONECT N7 3 C45 C46 HN7 CONECT C8 3 C7 C9 H8 CONECT N8 2 C11 C44 CONECT C9 3 C8 C10 H9 CONECT C10 3 N2 C9 H10 CONECT C11 3 C1 N8 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C43 CONECT C14 3 C13 C15 C42 CONECT C15 3 C14 C16 H15 CONECT C16 3 N4 C15 C17 CONECT C17 3 O2 N3 C16 CONECT C18 4 N3 C19 H18 H18A CONECT C19 3 C18 C20 C30 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C30 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 3 C19 C23 H30 CONECT C31 3 N4 C32 C42 CONECT C32 3 O3 N5 C31 CONECT C33 4 N5 C34 C37 H33 CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 N5 C35 H36 H36A CONECT C37 4 N6 C33 H37 H37A CONECT C38 4 N6 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 N6 C40 H41 H41A CONECT C42 3 C14 C31 H42 CONECT C43 3 C13 C44 H43 CONECT C44 3 N8 C43 C45 CONECT C45 3 O6 N7 C44 CONECT C46 4 N7 C47 C53 H46 CONECT C47 4 C46 C48 C52 H47 CONECT C48 4 C47 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C47 C51 H52 H52A CONECT C53 3 O4 O5 C46 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 END HET LKJ 127 HETNAM LKJ (2R)-{[(2'-[(biphenyl-3-ylmethyl)carbamoyl]-6'-{[(2R)-2 HETNAM 2 LKJ -(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-{[( HETNAM 3 LKJ 2R)-2-(1H-pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4 HETNAM 4 LKJ ,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)ethanoic HETNAM 5 LKJ acid FORMUL LKJ C53 H60 N8 O6 RESIDUE LKM 53 CONECT N31 1 C30 CONECT C30 2 N31 C27 CONECT C27 3 C30 C28 C26 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C24 H29 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 F2 CONECT C24 3 C29 C25 C23 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C20 CONECT C20 3 O22 C19 C21 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C16 H18 CONECT C21 3 C20 C15 H21 CONECT C15 3 C21 C16 C14 CONECT C16 3 C18 C15 C17 CONECT C17 3 C16 C12 H17 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C17 C13 S11 CONECT S11 4 C12 O33 O32 N CONECT O33 1 S11 CONECT O32 1 S11 CONECT N 3 S11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 2 C HB CONECT OXT 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT F2 1 C25 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HB 1 O CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HE1 1 OE1 END HET LKM 53 HETNAM LKM N-({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULF HETNAM 2 LKM ONYL)-D-GLUTAMIC ACID FORMUL LKM C23 H19 F1 N2 O7 S1 RESIDUE LKS 41 CONECT C5 4 S1 C4 C6 H5 CONECT S1 2 C5 C1 CONECT C1 4 S1 N1 C2 H1 CONECT N1 3 C1 C7 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 N1 C8 N2 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT N2 2 C7 HN2 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN2 1 N2 END HET LKS 41 HETSYN LKS 2-C-PHENYL-N-(5-THIO-A/B-D-MANNOPYRANOSYL)ACETAMIDINIUM HETNAM LKS N-(1-IMINIO-2-PHENYLETHYL)-5-THIOHEXOPYRANOSYLAMINE BRO HETNAM 2 LKS MIDE FORMUL LKS C14 H20 N2 O4 S1 RESIDUE LL1 24 CONECT C4 3 C5 C3 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 N11 CONECT N11 3 C3 N12 HN11 CONECT N12 2 N11 C13 CONECT C13 3 C4 N12 C14 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN11 1 N11 END HET LL1 24 HETNAM LL1 3-pyridin-4-yl-1H-indazole FORMUL LL1 C12 H9 N3 RESIDUE LL2 23 CONECT C8 3 C11 C5 H8 CONECT C11 3 C8 C13 H11 CONECT C13 3 C11 C12 H13 CONECT C12 3 C13 C9 H12 CONECT C9 3 C12 C5 H9 CONECT C5 3 C8 C9 C2 CONECT C2 4 C5 C1 H2 H2A CONECT C1 3 C2 S4 C3 CONECT S4 2 C1 C7 CONECT C3 3 C1 N6 H3 CONECT N6 2 C3 C7 CONECT C7 3 S4 N6 N10 CONECT N10 3 C7 HN10 HN1A CONECT H8 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HN10 1 N10 CONECT HN1A 1 N10 END HET LL2 23 HETSYN LL2 5-Benzyl-thiazol-2-ylmaine HETNAM LL2 5-benzyl-1,3-thiazol-2-amine FORMUL LL2 C10 H10 N2 S1 RESIDUE LL3 44 CONECT C34 3 C43 C36 H34 CONECT C43 3 C34 C41 H43 CONECT C41 3 C43 C39 H41 CONECT C39 3 C41 C37 H39 CONECT C37 3 C39 C36 H37 CONECT C36 3 C34 C37 C01 CONECT C01 4 C36 C04 H01 H01A CONECT C04 3 C01 O06 N05 CONECT O06 1 C04 CONECT N05 3 C04 C18 C07 CONECT C18 4 N05 C15 H18 H18A CONECT C15 4 C18 C13 H15 H15A CONECT C07 4 N05 C10 H07 H07A CONECT C10 4 C07 C13 H10 H10A CONECT C13 4 C15 C10 C21 H13 CONECT C21 3 C13 N25 O22 CONECT N25 2 C21 C24 CONECT O22 2 C21 N23 CONECT N23 2 O22 C24 CONECT C24 3 N25 N23 C26 CONECT C26 3 C24 C27 S33 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C31 H29 CONECT C31 3 C29 S33 H31 CONECT S33 2 C26 C31 CONECT H34 1 C34 CONECT H43 1 C43 CONECT H41 1 C41 CONECT H39 1 C39 CONECT H37 1 C37 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 END HET LL3 44 HETNAM LL3 2-phenyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]p HETNAM 2 LL3 iperidin-1-yl}ethanone FORMUL LL3 C19 H19 N3 O2 S1 RESIDUE LL4 46 CONECT CAV 4 CAU HAV HAVA HAVB CONECT CAU 4 CAV CAW CAT HAU CONECT CAW 4 CAU HAW HAWA HAWB CONECT CAT 4 CAU CAS HAT HATA CONECT CAS 4 CAT CAQ HAS HASA CONECT CAQ 3 CAS OAR NAN CONECT OAR 1 CAQ CONECT NAN 3 CAQ CAO CAM CONECT CAO 4 NAN CAP HAO HAOA CONECT CAP 4 CAO CAK HAP HAPA CONECT CAM 4 NAN CAL HAM HAMA CONECT CAL 4 CAM CAK HAL HALA CONECT CAK 4 CAP CAL CAH HAK CONECT CAH 3 CAK NAG OAI CONECT NAG 2 CAH CAF CONECT OAI 2 CAH NAJ CONECT NAJ 2 OAI CAF CONECT CAF 3 NAG NAJ CAE CONECT CAE 3 CAF CAD SAA CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC SAA HAB CONECT SAA 2 CAE CAB CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HAU 1 CAU CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAWB 1 CAW CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAK 1 CAK CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAB 1 CAB END HET LL4 46 HETNAM LL4 4-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]p HETNAM 2 LL4 iperidin-1-yl}pentan-1-one FORMUL LL4 C17 H23 N3 O2 S1 RESIDUE LL5 45 CONECT C22 4 C20 H22 H22A H22B CONECT C20 4 C22 C21 C19 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C19 4 C20 N33 C7 H19 CONECT N33 3 C19 HN33 HN3A CONECT C7 3 C19 O32 N1 CONECT O32 1 C7 CONECT N1 3 C7 C2 C6 CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C6 4 N1 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C3 C5 C14 H4 CONECT C14 3 C4 N23 O26 CONECT N23 2 C14 C24 CONECT O26 2 C14 N25 CONECT N25 2 O26 C24 CONECT C24 3 N23 N25 C27 CONECT C27 3 C24 C31 S28 CONECT C31 3 C27 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 S28 H29 CONECT S28 2 C27 C29 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H19 1 C19 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 END HET LL5 45 HETNAM LL5 (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxa HETNAM 2 LL5 diazol-5-yl]piperidin-1-yl}butan-1-one FORMUL LL5 C16 H22 N4 O2 S1 RESIDUE LL8 32 CONECT C1 3 C2 C6 H1 CONECT O1 1 C11 CONECT C2 3 C1 C3 H2 CONECT O2 1 C13 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C31 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 O1 C8 C12 CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 O2 C12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C31 4 O3 H31 H31A H31B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET LL8 32 HETNAM LL8 1-(6-methoxynaphthalen-2-yl)butane-1,3-dione FORMUL LL8 C15 H14 O3 RESIDUE LL9 31 CONECT OAD 1 SAQ CONECT SAQ 4 OAD OAB OAC CAJ CONECT OAB 2 SAQ H15 CONECT OAC 1 SAQ CONECT CAJ 4 SAQ CAI H1 H2 CONECT CAI 4 CAJ NAL H3 H4 CONECT NAL 3 CAI CAK H5 CONECT CAK 4 NAL CAN H7 H8 CONECT CAN 3 CAK CAH CAF CONECT CAH 3 CAN CAO H9 CONECT CAO 3 CAH CL CAP CONECT CL 1 CAO CONECT CAP 3 CAO OAM CAG CONECT OAM 2 CAP CAA CONECT CAA 4 OAM H10 H11 H12 CONECT CAG 3 CAP CAF H13 CONECT CAF 3 CAN CAG H14 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 NAL CONECT H7 1 CAK CONECT H8 1 CAK CONECT H9 1 CAH CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAG CONECT H14 1 CAF CONECT H15 1 OAB END HET LL9 31 HETNAM LL9 2-[(3-chloro-4-methoxybenzyl)amino]ethanesulfonic acid FORMUL LL9 C10 H14 Cl1 N1 O4 S1 RESIDUE LLA 22 CONECT O 1 C CONECT CA 4 CB C OA HA CONECT CB 4 CA CG H1B H2B CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 O CA OXT CONECT OA 2 CA HOA CONECT OXT 2 C HXT CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HOA 1 OA CONECT HXT 1 OXT END HET LLA 22 HETNAM LLA L-2-HYDROXY-3-PHENYL-PROPIONIC ACID FORMUL LLA C9 H10 O3 RESIDUE LLB 64 CONECT C4 3 C5 C12 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 4 C64 H71 H72 H73 CONECT C15 3 O17 C12 C16 CONECT C20 3 C21 C19 O27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C16 H22 CONECT C28 4 O27 C29 H281 H282 CONECT O17 1 C15 CONECT C12 3 C4 C15 C11 CONECT C11 3 C12 C14 S10 CONECT C14 3 C11 C54 C50 CONECT C54 3 C14 C53 H54 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 O59 C51 CONECT O59 2 C52 HO59 CONECT C51 3 C52 C50 H51 CONECT C50 3 C14 C51 H50 CONECT S10 2 C11 C3 CONECT C3 3 C4 S10 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 O13 CONECT O13 2 C1 HO13 CONECT C16 3 C15 C22 C18 CONECT C19 3 C20 C18 H19 CONECT C18 3 C16 C19 H18 CONECT O27 2 C20 C28 CONECT C29 4 C28 N61 H291 H292 CONECT N61 3 C29 C66 C62 CONECT C66 4 N61 C65 H661 H662 CONECT C65 4 C66 C64 H651 H652 CONECT C64 4 C7 C65 C63 H64 CONECT C63 4 C64 C62 H631 H632 CONECT C62 4 N61 C63 H621 H622 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H54 1 C54 CONECT H53 1 C53 CONECT HO59 1 O59 CONECT H51 1 C51 CONECT H50 1 C50 CONECT H2 1 C2 CONECT HO13 1 O13 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H64 1 C64 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H621 1 C62 CONECT H622 1 C62 END HET LLB 64 HETNAM LLB [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[2- HETNAM 2 LLB (4-methylpiperidin-1-yl)ethoxy]phenyl}methanone FORMUL LLB C29 H29 N1 O4 S1 RESIDUE LLC 58 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C8 O7 CONECT C8 3 C6 C9 H8 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 O17 C16 CONECT C20 3 C21 C18 C33 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C26 4 C25 N27 H261 H262 CONECT C28 4 N27 C29 H281 H282 CONECT O19 1 C18 CONECT C18 3 C20 O19 C1 CONECT C33 3 C20 C32 H33 CONECT C32 3 C33 C23 H32 CONECT C23 3 C22 C32 O24 CONECT O24 2 C23 C25 CONECT C25 4 C26 O24 H251 H252 CONECT N27 3 C26 C28 C31 CONECT C31 4 N27 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C28 C30 H291 H292 CONECT C1 3 C18 C12 C2 CONECT C12 3 C13 C1 C11 CONECT C14 3 C13 C15 H14 CONECT O17 2 C15 HO17 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 S10 CONECT S10 2 C11 C2 CONECT C2 3 C1 S10 C3 CONECT C3 3 C4 C2 C9 CONECT C9 3 C8 C3 H9 CONECT O7 2 C6 HO7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H14 1 C14 CONECT HO17 1 O17 CONECT H16 1 C16 CONECT H9 1 C9 CONECT HO7 1 O7 END HET LLC 58 HETNAM LLC [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2- HETNAM 2 LLC pyrrolidin-1-ylethoxy)phenyl]methanone FORMUL LLC C27 H25 N1 O4 S1 RESIDUE LLF 33 CONECT CBF 4 CAF F1 F2 HBF CONECT CAF 4 CBF NF HAF1 HAF2 CONECT F1 1 CBF CONECT F2 1 CBF CONECT NF 2 CAF C4A CONECT C4A 3 NF C4 H4A CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT N1 2 C2 C6 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT C5M 4 C5 O4P H5M1 H5M2 CONECT O4P 2 C5M P CONECT P 4 O4P OP1 OP2 OP3 CONECT OP1 2 P HP1 CONECT OP2 2 P HP2 CONECT OP3 1 P CONECT HBF 1 CBF CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT H4A 1 C4A CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H6 1 C6 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HP1 1 OP1 CONECT HP2 1 OP2 END HET LLF 33 HETSYN LLF (E)-N-(2,2-DIFLUOROETHYL)PYRIDOXIMINE-5'-PHOSPHATE HETNAM LLF (4-{(E)-[(2,2-DIFLUOROETHYL)IMINO]METHYL}-5-HYDROXY-6-M HETNAM 2 LLF ETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL LLF C10 H13 F2 N2 O5 P1 RESIDUE LLG 32 CONECT N1 3 C5 HN1 HN1A CONECT C4 4 C5 O6 H4 H4A CONECT C5 4 N1 C4 H5 H5A CONECT C6 4 C7 C15 H6 H6A CONECT C7 3 C6 O6 O8 CONECT C10 3 C9 C11 H10 CONECT C13 3 C18 C14 C12 CONECT C15 3 C6 C16 C14 CONECT C17 3 C16 C18 H17 CONECT O6 2 C4 C7 CONECT C16 3 C15 C17 H16 CONECT C18 3 C13 C17 H18 CONECT C14 3 C13 C15 C9 CONECT C9 3 C10 C14 H9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT O8 1 C7 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 END HET LLG 32 HETNAM LLG 2-aminoethyl naphthalen-1-ylacetate FORMUL LLG C14 H15 N1 O2 RESIDUE LLH 22 CONECT O5A 1 C5 CONECT C5 3 O5A O5B C4 CONECT O5B 2 C5 HO5B CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 3 C2 O1 N CONECT O1 1 C1 CONECT N 3 C1 ON HN CONECT ON 2 N HON CONECT HO5B 1 O5B CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN 1 N CONECT HON 1 ON END HET LLH 22 HETNAM LLH (2R,3S,4R)-2,3,4-TRIHYDROXY-5-(HYDROXYAMINO)-5-OXOPENTA HETNAM 2 LLH NOIC ACID FORMUL LLH C5 H9 N1 O7 RESIDUE LLJ 82 CONECT C1 3 C2 C3 H1 CONECT N1 4 C11 C22 HN1 HN1A CONECT O1 2 C23 C24 CONECT C2 3 C1 C6 C26 CONECT N2 4 C25 C26 H3N2 H4N2 CONECT O2 2 C29 C30 CONECT C3 3 C1 C4 H3 CONECT N3 4 C27 C28 HN3 HN3A CONECT C4 3 C3 C5 C7 CONECT N4 4 C31 C32 HN4 HN4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C2 C5 H6 CONECT C7 3 C4 C8 H17 CONECT C8 3 C7 C9 H18 CONECT C9 3 C8 C10 C32 CONECT C10 3 C5 C9 H10 CONECT C11 4 N1 C20 H111 H211 CONECT C12 3 C13 C17 H12 CONECT C13 3 C12 C14 C27 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 C21 CONECT C18 3 C16 C19 H18A CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C19 C21 CONECT C21 3 C17 C20 H21 CONECT C22 4 N1 C23 H122 H222 CONECT C23 4 O1 C22 H123 H223 CONECT C24 4 O1 C25 H124 H224 CONECT C25 4 N2 C24 H125 H225 CONECT C26 4 C2 N2 H126 H226 CONECT C27 4 N3 C13 H127 H227 CONECT C28 4 N3 C29 H128 H228 CONECT C29 4 O2 C28 H129 H229 CONECT C30 4 O2 C31 H130 H230 CONECT C31 4 N4 C30 H131 H231 CONECT C32 4 N4 C9 H132 H232 CONECT H1 1 C1 CONECT H3N2 1 N2 CONECT H4N2 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H17 1 C7 CONECT HN1A 1 N1 CONECT H18 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H122 1 C22 CONECT H222 1 C22 CONECT H123 1 C23 CONECT H223 1 C23 CONECT H124 1 C24 CONECT H224 1 C24 CONECT H125 1 C25 CONECT H225 1 C25 CONECT H126 1 C26 CONECT H226 1 C26 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT HN3 1 N3 CONECT H129 1 C29 CONECT H229 1 C29 CONECT HN3A 1 N3 CONECT H130 1 C30 CONECT H230 1 C30 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H132 1 C32 CONECT H232 1 C32 CONECT HN4 1 N4 CONECT HN4A 1 N4 END HET LLJ 82 HETSYN LLJ 2,8,19,25-tetraaza-5,22-dioxa-[9,9](2,7)naphthalenophan HETSYN 2 LLJ e HETNAM LLJ 6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11, HETNAM 2 LLJ 17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14( HETNAM 3 LLJ 37),15,17(36),27,29,31,34-decaene FORMUL LLJ C32 H44 N4 O2 4+ RESIDUE LLK 31 CONECT C1 3 C2 C6 H1 CONECT O1 1 C11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C31 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 O1 C8 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C31 4 O3 H31 H31A H31B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H13 1 C13 END HET LLK 31 HETNAM LLK (2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one FORMUL LLK C15 H14 O2 RESIDUE LLL 70 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 C41 H311 H312 CONECT C41 4 C31 C51 H411 H412 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 N61 H611 H612 CONECT N61 3 C61 H11A H12A CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 H3 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 C13 CONECT C13 4 O62 C23 O53 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 H2 CONECT C33 4 C23 N33 C43 H1 CONECT N33 3 C33 C93 H33 CONECT C43 4 C33 O43 C53 C83 CONECT O43 2 C43 H43 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C13 C53 CONECT C83 4 C43 H831 H832 H833 CONECT C93 4 N33 H931 H932 H933 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H11A 1 N61 CONECT H12A 1 N61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H3 1 O52 CONECT H62 1 C62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H2 1 O23 CONECT H1 1 C33 CONECT H33 1 N33 CONECT H43 1 O43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 END HET LLL 70 HETSYN LLL GENTAMICIN C1A HETNAM LLL (2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-DIAMINO-3-((2R,3R HETNAM 2 LLL ,6S)-3-AMINO-6-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOX HETNAM 3 LLL Y)-2-HYDROXYCYCLOHEXYLOXY)-5-METHYL-4-(METHYLAMINO)-TET HETNAM 4 LLL RAHYDRO-2H-PYRAN-3,5-DIOL FORMUL LLL C19 H39 N5 O7 RESIDUE LLM 79 CONECT C18 4 C17 C19 H1 H2 CONECT C17 4 C18 O16 C16 H3 CONECT O16 2 C17 C16 CONECT C16 4 C17 O16 C15 H4 CONECT C15 4 C16 O15 C14 H5 CONECT O15 2 C15 H6 CONECT C14 4 C15 C13 H7 H8 CONECT C13 3 C14 C29 C12 CONECT C29 3 C13 H10 H11 CONECT C12 4 C13 C11 H13 H14 CONECT C11 4 C12 C28 C10 H15 CONECT C28 4 C11 H16 H17 H18 CONECT C10 4 C11 C9 H19 H20 CONECT C9 4 C10 O9 C8 H21 CONECT O9 2 C9 C5 CONECT C8 4 C9 C7 H22 H23 CONECT C7 3 C8 C6 H24 CONECT C6 3 C7 C5 H25 CONECT C5 4 O9 C6 C4 H26 CONECT C4 4 C5 C3 H27 H28 CONECT C3 3 C4 C2 H29 CONECT C2 3 C3 C1 H30 CONECT C1 3 C2 O1 O19 CONECT O1 1 C1 CONECT O19 2 C1 C19 CONECT C19 4 C18 O19 C20 H31 CONECT C20 4 C19 O20 C21 H32 CONECT O20 2 C20 H33 CONECT C21 3 C20 C22 H34 CONECT C22 3 C21 C23 H36 CONECT C23 4 C22 C24 O27 H38 CONECT C24 4 C23 C25 H39 H40 CONECT O27 2 C23 C27 CONECT C27 4 O27 C26 H41 H42 CONECT C26 3 C27 C25 H43 CONECT C25 3 C24 C26 C30 CONECT C30 4 C25 H44 H45 H46 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C15 CONECT H6 1 O15 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C11 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C9 CONECT H22 1 C8 CONECT H23 1 C8 CONECT H24 1 C7 CONECT H25 1 C6 CONECT H26 1 C5 CONECT H27 1 C4 CONECT H28 1 C4 CONECT H29 1 C3 CONECT H30 1 C2 CONECT H31 1 C19 CONECT H32 1 C20 CONECT H33 1 O20 CONECT H34 1 C21 CONECT H36 1 C22 CONECT H38 1 C23 CONECT H39 1 C24 CONECT H40 1 C24 CONECT H41 1 C27 CONECT H42 1 C27 CONECT H43 1 C26 CONECT H44 1 C30 CONECT H45 1 C30 CONECT H46 1 C30 END HET LLM 79 HETSYN LLM (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-{(1S,2E)-1-h HETSYN 2 LLM ydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop- HETSYN 3 LLM 2-en-1-yl}-3-methyl-5-methylidene-9,13,22-trioxatricycl HETSYN 4 LLM o[16.3.1.0~8,10~]docosa-15,19-dien-14-one HETNAM LLM Laulimalide FORMUL LLM C30 H42 O7 RESIDUE LLO 43 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT O1 2 C11 HO1 CONECT C8 4 C11 H8 H8A H8B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT NZ 3 CE C13 HNZ CONECT C11 4 O1 C8 C12 C16 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 NZ C12 C14 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C16 4 C11 H16 H16A H16B CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HO1 1 O1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNZ 1 NZ CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HXT 1 OXT END HET LLO 43 HETSYN LLO 4-Hydroxy-4-Methyl-2-Pentanone HETNAM LLO N~6~-[(1S)-3-hydroxy-1,3-dimethylbutyl]-L-lysine FORMUL LLO C12 H26 N2 O3 RESIDUE LLP 49 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2' C3 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4' C5 CONECT C4' 4 C4 NZ H4'1 H4'2 CONECT C5 3 C4 C6 C5' CONECT C6 3 N1 C5 H6 CONECT C5' 4 C5 OP4 H5'1 H5'2 CONECT OP4 2 C5' P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 C4' CE HZ1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT HO3 1 O3 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H6 1 C6 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HXT 1 OXT END HET LLP 49 HETSYN LLP N'-PYRIDOXYL-LYSINE-5'-MONOPHOSPHATE HETNAM LLP 2-LYSINE(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDI HETNAM 2 LLP N-4-YLMETHANE) FORMUL LLP C14 H24 N3 O7 P1 RESIDUE LLT 31 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 H7 H7A H7B CONECT C6 3 C5 N1 H6 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' H2' H2'A CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' END HET LLT 31 HETSYN LLT L-thymidine, beta-L-thymidine, L-dT, 2'-deoxy-L-thymidi HETSYN 2 LLT ne, 1-(2-deoxy-beta-L-erythro-pentofuranosyl)-5-methylp HETSYN 3 LLT yrimidine-2,4(1H,3H)-dione HETNAM LLT L-deoxythymidine FORMUL LLT C10 H14 N2 O5 RESIDUE LLX 38 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C17 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C5 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET LLX 38 HETNAM LLX N-(4-aminobiphenyl-3-yl)benzamide FORMUL LLX C19 H16 N2 O1 RESIDUE LLY 33 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CH HZ CONECT CH 4 NZ C1 C2 HH CONECT C1 3 CH O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 CH O3 O4 CONECT O3 1 C2 CONECT O4 2 C2 HO4 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HH 1 CH CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HXT 1 OXT END HET LLY 33 HETNAM LLY NZ-(DICARBOXYMETHYL)LYSINE FORMUL LLY C9 H16 N2 O6 RESIDUE LLZ 55 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 3 C2 C6 H1 CONECT O1 1 C11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C31 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT NZ 3 CE C13 HNZ CONECT C10 3 C5 C9 H10 CONECT C11 3 O1 C8 C12 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 NZ C12 C14 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C31 4 O3 H31 H31A H31B CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNZ 1 NZ CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HXT 1 OXT END HET LLZ 55 HETNAM LLZ N~6~-[(1S)-3-(6-methoxynaphthalen-2-yl)-1-methyl-3-oxop HETNAM 2 LLZ ropyl]-L-lysine FORMUL LLZ C21 H28 N2 O4 RESIDUE LM2 70 CONECT CA1 3 NA1 CA2 NA5 CONECT NA1 2 CA1 OA7 CONECT OA7 2 NA1 HA7 CONECT CA2 4 CA1 OA2 CA3 HA2 CONECT OA2 2 CA2 H7 CONECT CA3 4 CA2 OA3 CA4 HA3 CONECT OA3 2 CA3 H6 CONECT CA4 4 CA3 OA4 CA5 HA4 CONECT OA4 2 CA4 CB1 CONECT CA5 4 CA4 NA5 CA6 H1 CONECT NA5 3 CA1 CA5 HA5 CONECT CA6 4 CA5 OA6 HA61 HA62 CONECT OA6 2 CA6 HA6 CONECT CB1 4 OA4 CB2 OB5 HB1 CONECT CB2 4 CB1 CB3 OB2 HB2 CONECT CB3 4 CB2 CB4 OB3 HB3 CONECT CB4 4 CB3 CB5 OB4 HB4 CONECT CB5 4 CB4 CB6 OB5 HB5 CONECT CB6 4 CB5 OB6 HB61 HB62 CONECT OB2 2 CB2 H5 CONECT OB3 2 CB3 H4 CONECT OB4 2 CB4 CD1 CONECT OB5 2 CB1 CB5 CONECT OB6 2 CB6 HB6 CONECT CD1 4 OB4 CD2 OD5 HD1 CONECT CD2 4 CD1 CD3 OD2 HD2 CONECT CD3 4 CD2 CD4 OD3 HD3 CONECT CD4 4 CD3 CD5 OD4 HD4 CONECT CD5 4 CD4 CD6 OD5 HD5 CONECT CD6 4 CD5 OD6 HD61 HD62 CONECT OD2 2 CD2 H3 CONECT OD3 2 CD3 H2 CONECT OD4 2 CD4 CD7 CONECT OD5 2 CD1 CD5 CONECT OD6 2 CD6 HD6 CONECT CD7 4 OD4 HD71 HD72 HD73 CONECT HA7 1 OA7 CONECT HA2 1 CA2 CONECT H7 1 OA2 CONECT HA3 1 CA3 CONECT H6 1 OA3 CONECT HA4 1 CA4 CONECT H1 1 CA5 CONECT HA5 1 NA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA6 1 OA6 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT H5 1 OB2 CONECT H4 1 OB3 CONECT HB6 1 OB6 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HD5 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT H3 1 OD2 CONECT H2 1 OD3 CONECT HD6 1 OD6 CONECT HD71 1 CD7 CONECT HD72 1 CD7 CONECT HD73 1 CD7 END HET LM2 70 HETSYN LM2 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,5- HETSYN 2 LM2 LACTAM HETNAM LM2 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-(Z, 3S,4S,5R,6R)-3,4,5 HETNAM 2 LM2 -TRIHYDROXY-6-HYDROXYMETHYL-PIPERIDIN-2-ONE FORMUL LM2 C19 H34 N2 O15 RESIDUE LM3 43 CONECT C3 4 N2 H1 H2 H3 CONECT N2 3 C3 C1 C4 CONECT C1 4 N2 H4 H5 H6 CONECT C4 3 N2 N9 C5 CONECT N9 2 C4 N8 CONECT N8 2 N9 C7 CONECT C7 3 N8 C6 C11 CONECT C6 3 C7 C10 C5 CONECT C10 3 C6 C21 C17 CONECT C21 3 C10 C20 H7 CONECT C20 3 C21 N19 H8 CONECT N19 2 C20 C18 CONECT C18 3 N19 C17 H9 CONECT C17 3 C10 C18 H10 CONECT C5 3 C4 C6 H11 CONECT C11 3 C7 C16 C12 CONECT C16 3 C11 C25 C15 CONECT C25 3 C16 C24 H12 CONECT C24 3 C25 C23 H13 CONECT C23 3 C24 C22 H14 CONECT C22 3 C23 C15 H15 CONECT C15 3 C16 C22 C14 CONECT C14 3 C15 C13 H16 CONECT C13 3 C14 C12 H17 CONECT C12 3 C11 C13 H18 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C21 CONECT H8 1 C20 CONECT H9 1 C18 CONECT H10 1 C17 CONECT H11 1 C5 CONECT H12 1 C25 CONECT H13 1 C24 CONECT H14 1 C23 CONECT H15 1 C22 CONECT H16 1 C14 CONECT H17 1 C13 CONECT H18 1 C12 END HET LM3 43 HETNAM LM3 N,N-dimethyl-6-(naphthalen-1-yl)-5-(pyridin-4-yl)pyrida HETNAM 2 LM3 zin-3-amine FORMUL LM3 C21 H18 N4 RESIDUE LM4 43 CONECT C3 4 N2 H1 H2 H3 CONECT N2 3 C3 C1 C4 CONECT C1 4 N2 H4 H5 H6 CONECT C4 3 N2 N9 C5 CONECT N9 2 C4 N8 CONECT N8 2 N9 C7 CONECT C7 3 N8 C6 C11 CONECT C6 3 C7 C10 C5 CONECT C10 3 C6 C21 C17 CONECT C21 3 C10 C20 H7 CONECT C20 3 C21 N19 H8 CONECT N19 2 C20 C18 CONECT C18 3 N19 C17 H9 CONECT C17 3 C10 C18 H10 CONECT C5 3 C4 C6 H11 CONECT C11 3 C7 C16 C12 CONECT C16 3 C11 C15 H12 CONECT C15 3 C16 C25 C14 CONECT C25 3 C15 C24 H13 CONECT C24 3 C25 C23 H14 CONECT C23 3 C24 C22 H15 CONECT C22 3 C23 C14 H16 CONECT C14 3 C15 C22 C13 CONECT C13 3 C14 C12 H17 CONECT C12 3 C11 C13 H18 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C21 CONECT H8 1 C20 CONECT H9 1 C18 CONECT H10 1 C17 CONECT H11 1 C5 CONECT H12 1 C16 CONECT H13 1 C25 CONECT H14 1 C24 CONECT H15 1 C23 CONECT H16 1 C22 CONECT H17 1 C13 CONECT H18 1 C12 END HET LM4 43 HETNAM LM4 N,N-dimethyl-6-(naphthalen-2-yl)-5-(pyridin-4-yl)pyrida HETNAM 2 LM4 zin-3-amine FORMUL LM4 C21 H18 N4 RESIDUE LM5 36 CONECT CAN 3 CAO CAM H1 CONECT CAO 3 CAN CAP H2 CONECT CAP 3 CAO CAQ H3 CONECT CAQ 3 CAP CAR H4 CONECT CAR 3 CAQ CAM H5 CONECT CAM 3 CAN CAR CAL CONECT CAL 4 CAM N1 H6 H7 CONECT N1 3 CAL C H20 CONECT C 3 N1 O CA CONECT O 1 C CONECT CA 4 C N CB H9 CONECT N 3 CA CD1 H10 CONECT CD1 4 N CAF CG H12 CONECT CAF 4 CD1 H13 H14 H15 CONECT CG 4 CD1 OD2 CB H16 CONECT OD2 2 CG H17 CONECT CB 4 CA CG OG H18 CONECT OG 2 CB H19 CONECT H1 1 CAN CONECT H2 1 CAO CONECT H3 1 CAP CONECT H4 1 CAQ CONECT H5 1 CAR CONECT H6 1 CAL CONECT H7 1 CAL CONECT H9 1 CA CONECT H10 1 N CONECT H12 1 CD1 CONECT H13 1 CAF CONECT H14 1 CAF CONECT H15 1 CAF CONECT H16 1 CG CONECT H17 1 OD2 CONECT H18 1 CB CONECT H19 1 OG CONECT H20 1 N1 END HET LM5 36 HETNAM LM5 (3S,4R,5S)-N-benzyl-3,4-dihydroxy-5-methyl-D-prolinamid HETNAM 2 LM5 e FORMUL LM5 C13 H18 N2 O3 RESIDUE LM8 57 CONECT C01 3 C02 C11 H1 CONECT C02 4 C01 C03 H2 H3 CONECT C03 3 C02 C04 H4 CONECT C04 3 C03 C05 H5 CONECT C05 4 C04 C06 H6 H7 CONECT C06 3 C05 C07 H8 CONECT C07 3 C06 C08 H9 CONECT C08 4 C07 C09 C23 H10 CONECT C09 3 C08 C10 H11 CONECT C10 3 C09 C14 H12 CONECT C11 3 C01 C12 H13 CONECT C12 4 C11 C13 H14 H15 CONECT C13 4 C12 C19 H16 H17 CONECT C14 4 C10 C15 H18 H19 CONECT C15 4 C14 C16 H20 H21 CONECT C16 4 C15 C17 H22 H23 CONECT C17 4 C16 C18 H24 H25 CONECT C18 4 C17 H26 H27 H28 CONECT C19 4 C13 C20 H29 H30 CONECT C20 3 C19 O21 O22 CONECT O21 2 C20 H31 CONECT O22 1 C20 CONECT C23 4 C08 H32 H33 H34 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C05 CONECT H7 1 C05 CONECT H8 1 C06 CONECT H9 1 C07 CONECT H10 1 C08 CONECT H11 1 C09 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 C17 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C18 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H31 1 O21 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H34 1 C23 END HET LM8 57 HETSYN LM8 (5Z,8Z,11Z,14Z)-13S-methyl-5,8,11,14-eicosatetraenoic a HETSYN 2 LM8 cid HETNAM LM8 (5Z,8Z,11Z,13S,14Z)-13-methylicosa-5,8,11,14-tetraenoic HETNAM 2 LM8 acid FORMUL LM8 C21 H34 O2 RESIDUE LMA 132 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 C30 H2 CONECT O2 2 C1 C13 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C14 CONECT C4 4 C3 C5 C31 H4 CONECT O4 2 C14 C18 CONECT C5 4 C4 C6 O7 H5 CONECT O5 2 C16 C20 CONECT C6 4 C5 C7 C32 H6 CONECT C7 4 C6 C8 H7 H7A CONECT O7 2 C5 C22 CONECT C8 4 C7 C9 C33 O53 CONECT C9 3 C8 C10 O11 CONECT O9 2 C22 C26 CONECT C10 4 C9 C11 C34 H10 CONECT C11 4 C10 C12 O12 H11 CONECT O11 1 C9 CONECT C12 4 C11 C13 C35 H12 CONECT O12 2 C11 C54 CONECT C13 4 O2 C12 C36 H13 CONECT C14 4 O3 O4 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 O5 C15 C17 C19 CONECT C17 4 C16 C18 O51 H17 CONECT O17 2 C24 C29 CONECT C18 4 O4 C17 C21 H18 CONECT C19 4 C16 H19 H19A H19B CONECT C20 4 O5 H20 H20A H20B CONECT C21 4 C18 H21 H21A H21B CONECT C22 4 O7 O9 C23 H22 CONECT C23 4 C22 C24 C40 H23 CONECT C24 4 O17 C23 C25 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 O9 C25 C27 H26 CONECT C27 4 C26 H27 H27A H27B CONECT C29 4 O17 H29 H29A H29B CONECT C30 4 C2 H30 H30A H30B CONECT C31 4 C4 H31 H31A H31B CONECT C32 4 C6 H32 H32A H32B CONECT C33 4 C8 H33 H33A H33B CONECT C34 4 C10 H34 H34A H34B CONECT C35 4 C12 H35 H35A H35B CONECT C36 4 C13 C37 C57 H36 CONECT C37 4 C36 H37 H37A H37B CONECT C40 4 C23 H40 H40A H40B CONECT C51 3 O51 O52 C53 CONECT O51 2 C17 C51 CONECT O52 1 C51 CONECT C53 4 C51 H53 H53A H53B CONECT O53 2 C8 HO53 CONECT C54 3 O12 O55 C56 CONECT O55 1 C54 CONECT C56 4 C54 H56 H56A H56B CONECT C57 4 C36 O57 C58 H57 CONECT O57 2 C57 HO57 CONECT C58 4 C57 H58 H58A H58B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT HO53 1 O53 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H56B 1 C56 CONECT H57 1 C57 CONECT HO57 1 O57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 END HET LMA 132 HETSYN LMA [(2S,3R,4R,6R)-6-[[(1S,2R,3S,4S,6S,8R,9S,10S,11R,14R)-9 HETSYN 2 LMA -acetyloxy-6-hydroxy-11-[(2R,3R)-3-hydroxybutan-2-yl]-3 HETSYN 3 LMA -[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyl-oxan-2-yl]oxy-2, HETSYN 4 LMA 4,6,8,10,14-hexamethyl-7,13-dioxo-12-oxacyclotetradec-1 HETSYN 5 LMA -yl]oxy]-4-methoxy-2,4-dimethyl-oxan-3-yl] ethanoate HETNAM LMA Lankamycin FORMUL LMA C43 H74 O15 RESIDUE LMB 92 CONECT O6 1 C24 CONECT C24 3 O6 O5 C23 CONECT O5 2 C24 H1 CONECT C23 3 C24 C22 H2 CONECT C22 3 C23 C33 C21 CONECT C33 4 C22 H3 H4 H5 CONECT C21 4 C22 C20 H6 H7 CONECT C20 4 C21 C32 C19 H8 CONECT C32 4 C20 H9 H10 H11 CONECT C19 4 C20 O4 C18 H12 CONECT O4 2 C19 H13 CONECT C18 4 C19 C31 C17 H14 CONECT C31 4 C18 H15 H16 H17 CONECT C17 3 C18 O3 C16 CONECT O3 1 C17 CONECT C16 4 C17 C30 C15 H18 CONECT C30 4 C16 H19 H20 H21 CONECT C15 3 C16 C14 H22 CONECT C14 3 C15 C29 C13 CONECT C29 4 C14 H23 H24 H25 CONECT C13 3 C14 C12 H26 CONECT C12 3 C13 C11 H27 CONECT C11 4 C12 C10 H28 H29 CONECT C10 4 C11 C28 C9 H30 CONECT C28 4 C10 H31 H32 H33 CONECT C9 3 C10 C8 H34 CONECT C8 3 C9 C26 C7 CONECT C26 4 C8 C27 H35 H36 CONECT C27 4 C26 H37 H38 H39 CONECT C7 3 C8 C6 H40 CONECT C6 3 C7 C5 H41 CONECT C5 4 C6 O2 C4 H42 CONECT O2 2 C5 H43 CONECT C4 4 C5 C25 C3 H44 CONECT C25 4 C4 H45 H46 H47 CONECT C3 4 C4 C2 H48 H49 CONECT C2 4 C3 C1 H50 H51 CONECT C1 3 C2 O1' O1 CONECT O1' 2 C1 H52 CONECT O1 1 C1 CONECT H1 1 O5 CONECT H2 1 C23 CONECT H3 1 C33 CONECT H4 1 C33 CONECT H5 1 C33 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C20 CONECT H9 1 C32 CONECT H10 1 C32 CONECT H11 1 C32 CONECT H12 1 C19 CONECT H13 1 O4 CONECT H14 1 C18 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C16 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C15 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C13 CONECT H27 1 C12 CONECT H28 1 C11 CONECT H29 1 C11 CONECT H30 1 C10 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C28 CONECT H34 1 C9 CONECT H35 1 C26 CONECT H36 1 C26 CONECT H37 1 C27 CONECT H38 1 C27 CONECT H39 1 C27 CONECT H40 1 C7 CONECT H41 1 C6 CONECT H42 1 C5 CONECT H43 1 O2 CONECT H44 1 C4 CONECT H45 1 C25 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C3 CONECT H49 1 C3 CONECT H50 1 C2 CONECT H51 1 C2 CONECT H52 1 O1' END HET LMB 92 HETNAM LMB Leptomycin B, bound form FORMUL LMB C33 H52 O7 RESIDUE LMC 41 CONECT C18 3 C17 O1 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C20 C15 CONECT C20 4 C16 H20 H20A H21 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C8 H13 CONECT C8 3 C13 C7 N9 CONECT C7 4 C8 C11 C10 C2 CONECT C11 4 C7 H11 H11A H11B CONECT C10 4 C7 H10 H10A H10B CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 N9 C4 CONECT N9 3 C8 C3 C12 CONECT C12 4 N9 H12 H12A H12B CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT O1 1 C18 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H21 1 C20 END HET LMC 41 HETSYN LMC (2E,4E,6Z)-3-methyl-6-(1,3,3-trimethylindolin-2-ylidene HETSYN 2 LMC )hexa-2,4-dienal HETNAM LMC (2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-i HETNAM 2 LMC ndol-2-ylidene)hexa-2,4-dienal FORMUL LMC C18 H21 N1 O1 RESIDUE LMD 87 CONECT CBK 4 CBJ H1 H2 H3 CONECT CBJ 4 CBK CBI H4 H5 CONECT CBI 4 CBJ CBH H6 H7 CONECT CBH 4 CBI CBG H8 H9 CONECT CBG 4 CBH CBF H10 H11 CONECT CBF 4 CBG CBE H12 H13 CONECT CBE 4 CBF CBD H14 H15 CONECT CBD 4 CBE CBC H16 H17 CONECT CBC 4 CBD CBB H18 H19 CONECT CBB 4 CBC CBA H20 H21 CONECT CBA 4 CBB CAZ H22 H23 CONECT CAZ 4 CBA CAY H24 H25 CONECT CAY 4 CAZ CAX H26 H27 CONECT CAX 4 CAY OAS H28 H29 CONECT OAS 2 CAX CAM CONECT CAM 4 OAS CAN OAV H30 CONECT CAN 4 CAM OAT CAO H31 CONECT OAT 2 CAN H32 CONECT CAO 4 CAN OAU CAP H33 CONECT OAU 2 CAO H34 CONECT OAV 2 CAM CAQ CONECT CAQ 4 OAV CAR CAP H35 CONECT CAR 4 CAQ OAW H36 H37 CONECT OAW 2 CAR H38 CONECT CAP 4 CAO CAQ O1 H39 CONECT O1 2 CAP C1 CONECT C1 4 O1 O5 C2 H40 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H41 CONECT C6 4 C5 O6 H42 H43 CONECT O6 2 C6 H44 CONECT C4 4 C5 O4 C3 H45 CONECT O4 2 C4 H46 CONECT C3 4 C4 O3 C2 H47 CONECT O3 2 C3 H48 CONECT C2 4 C1 C3 O2 H49 CONECT O2 2 C2 H50 CONECT H1 1 CBK CONECT H2 1 CBK CONECT H3 1 CBK CONECT H4 1 CBJ CONECT H5 1 CBJ CONECT H6 1 CBI CONECT H7 1 CBI CONECT H8 1 CBH CONECT H9 1 CBH CONECT H10 1 CBG CONECT H11 1 CBG CONECT H12 1 CBF CONECT H13 1 CBF CONECT H14 1 CBE CONECT H15 1 CBE CONECT H16 1 CBD CONECT H17 1 CBD CONECT H18 1 CBC CONECT H19 1 CBC CONECT H20 1 CBB CONECT H21 1 CBB CONECT H22 1 CBA CONECT H23 1 CBA CONECT H24 1 CAZ CONECT H25 1 CAZ CONECT H26 1 CAY CONECT H27 1 CAY CONECT H28 1 CAX CONECT H29 1 CAX CONECT H30 1 CAM CONECT H31 1 CAN CONECT H32 1 OAT CONECT H33 1 CAO CONECT H34 1 OAU CONECT H35 1 CAQ CONECT H36 1 CAR CONECT H37 1 CAR CONECT H38 1 OAW CONECT H39 1 CAP CONECT H40 1 C1 CONECT H41 1 C5 CONECT H42 1 C6 CONECT H43 1 C6 CONECT H44 1 O6 CONECT H45 1 C4 CONECT H46 1 O4 CONECT H47 1 C3 CONECT H48 1 O3 CONECT H49 1 C2 CONECT H50 1 O2 END HET LMD 87 HETSYN LMD n-Tetradecyl-b-D-maltopyranosid HETNAM LMD tetradecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyran HETNAM 2 LMD oside FORMUL LMD C26 H50 O11 RESIDUE LME 22 CONECT N 3 CA H2 H CONECT CA 4 N CB C HA CONECT CB 4 CA C1 CG HB CONECT C1 4 CB H11 H12 H13 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET LME 22 HETSYN LME (3R)-3-methyl-L-glutamic acid HETNAM LME (2S,3R)-2-azanyl-3-methyl-pentanedioic acid FORMUL LME C6 H11 N1 O4 RESIDUE LMF 31 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE C1 HZ CONECT C1 3 NZ S N1 CONECT S 1 C1 CONECT N1 3 C1 CM HN1 CONECT CM 4 N1 HM1 HM2 HM3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ 1 NZ CONECT HN1 1 N1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT END HET LMF 31 HETNAM LMF NZ(N-METHYL THIOFORMAMIDE) LYSINE FORMUL LMF C8 H17 N3 O2 S1 RESIDUE LMG 141 CONECT C1 4 O1 C2 O6 HC1 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O6 HC5 CONECT O5 2 C6 HO5 CONECT C6 4 C5 O5 HC61 HC62 CONECT O6 2 C1 C5 CONECT C7 4 O1 C8 HC71 HC72 CONECT C8 4 C7 C9 O7 HC8 CONECT C9 4 C8 O8 HC91 HC92 CONECT O7 2 C8 C10 CONECT C10 3 O7 O9 C11 CONECT O9 1 C10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT O8 2 C9 C28 CONECT C28 3 O8 O10 C29 CONECT O10 1 C28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 H451 H452 H453 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HO5 1 O5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET LMG 141 HETNAM LMG 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE FORMUL LMG C45 H86 O10 RESIDUE LML 23 CONECT C1 3 O1 OXT CA CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O O2 CONECT O 1 C CONECT O2 2 C HO2 CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HO2 1 O2 END HET LML 23 HETNAM LML ISOBUTYL MALONIC ACID FORMUL LML C7 H12 O4 RESIDUE LMM 44 CONECT F28 1 C25 CONECT C25 3 F28 C26 C24 CONECT C26 3 C25 N27 H26 CONECT N27 2 C26 C22 CONECT C22 3 N27 N23 C19 CONECT N23 2 C22 C24 CONECT C24 3 C25 N23 H24 CONECT C19 4 C22 C21 N18 H19 CONECT C21 4 C19 H211 H212 H213 CONECT N18 3 C19 C8 H18 CONECT C8 3 N18 N7 N9 CONECT N7 2 C8 C6 CONECT C6 3 N7 C2 C5 CONECT C2 3 C6 C1 C3 CONECT C1 4 C2 H11C H12C H13C CONECT N9 2 C8 C10 CONECT C10 3 N9 C5 N11 CONECT C5 3 C6 C10 S4 CONECT S4 2 C5 C3 CONECT C3 3 C2 S4 H3 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 N16 C13 CONECT N16 2 C12 C15 CONECT C15 3 N16 N14 H15 CONECT N14 3 C15 C17 C13 CONECT C17 4 N14 H171 H172 H173 CONECT C13 3 C12 N14 H13 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H18 1 N18 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 C3 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET LMM 44 HETNAM LMM N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-N4-( HETNAM 2 LMM 1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diami HETNAM 3 LMM ne FORMUL LMM C17 H17 F1 N8 S1 RESIDUE LMN 157 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CBS CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CCR CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAA 4 CAW HAA HAAA HAAB CONECT CAB 4 CAX HAB HABA HABB CONECT OAI 2 CBM HOAI CONECT OAJ 2 CBN HOAJ CONECT OAL 2 CBP HOAL CONECT OAN 2 CCH HOAN CONECT OAP 2 CCL HOAP CONECT OAQ 2 CCN HOAQ CONECT OAR 2 CCO HOAR CONECT OAS 2 CCT HOAS CONECT OAT 2 CCU HOAT CONECT OAU 2 CCV HOAU CONECT OAV 2 CCW HOAV CONECT CAW 4 CAA CAY HAW HAWA CONECT CAX 4 CAB CAZ HAX HAXA CONECT CAY 4 CAW CBA HAY HAYA CONECT CAZ 4 CAX CBB HAZ HAZA CONECT CBA 4 CAY CBC HBA HBAA CONECT CBB 4 CAZ CBD HBB HBBA CONECT CBC 4 CBA CBE HBC HBCA CONECT CBD 4 CBB CBF HBD HBDA CONECT CBE 4 CBC CBG HBE HBEA CONECT CBF 4 CBD CBH HBF HBFA CONECT CBG 4 CBE CBI HBG HBGA CONECT CBH 4 CBF CBJ HBH HBHA CONECT CBI 4 CBG CBK HBI HBIA CONECT CBJ 4 CBH CBL HBJ HBJA CONECT CBK 4 CBI CBQ HBK HBKA CONECT CBL 4 CBJ CBR HBL HBLA CONECT CBM 4 OAI CCC HBM HBMA CONECT CBN 4 OAJ CCD HBN HBNA CONECT CBP 4 OAL CCF HBP HBPA CONECT CBQ 4 CBK CCM HBQ HBQA CONECT CBR 4 CBL CCM HBR HBRA CONECT CBS 4 O1 CCM HBS HBSA CONECT CBT 4 OBV CCM HBT HBTA CONECT OBV 2 CBT CCJ CONECT OBX 2 CCF CCJ CONECT OBY 2 CCC CCR CONECT OBZ 2 CCD CCS CONECT OCB 2 CCQ CCS CONECT CCC 4 CBM OBY CCN HCC CONECT CCD 4 CBN OBZ CCO HCD CONECT CCF 4 CBP OBX CCQ HCF CONECT CCH 4 OAN CCL CCQ HCH CONECT CCJ 4 OBV OBX CCL HCJ CONECT CCL 4 OAP CCH CCJ HCL CONECT CCM 4 CBQ CBR CBS CBT CONECT CCN 4 OAQ CCC CCT HCN CONECT CCO 4 OAR CCD CCU HCO CONECT CCQ 4 OCB CCF CCH HCQ CONECT CCR 4 O4 OBY CCV HCR CONECT CCS 4 OBZ OCB CCW HCS CONECT CCT 4 OAS CCN CCV HCT CONECT CCU 4 OAT CCO CCW HCU CONECT CCV 4 OAU CCR CCT HCV CONECT CCW 4 OAV CCS CCU HCW CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HOAI 1 OAI CONECT HOAJ 1 OAJ CONECT HO6 1 O6 CONECT HOAL 1 OAL CONECT HOAN 1 OAN CONECT HOAP 1 OAP CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HOAS 1 OAS CONECT HOAT 1 OAT CONECT HOAU 1 OAU CONECT HOAV 1 OAV CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HCC 1 CCC CONECT HCD 1 CCD CONECT HCF 1 CCF CONECT HCH 1 CCH CONECT HCJ 1 CCJ CONECT HCL 1 CCL CONECT HCQ 1 CCQ CONECT HCR 1 CCR CONECT HCS 1 CCS CONECT HCN 1 CCN CONECT HCO 1 CCO CONECT HCT 1 CCT CONECT HCU 1 CCU CONECT HCV 1 CCV CONECT HCW 1 CCW END HET LMN 157 HETSYN LMN 2,2-didecylpropane-1,3-bis-b-D-maltopyranoside HETNAM LMN Lauryl Maltose Neopentyl Glycol FORMUL LMN C47 H88 O22 RESIDUE LMQ 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CB2 CG HB3 CONECT CB2 4 CB HB21 HB22 HB23 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE21 HE22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB3 1 CB CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HXT 1 OXT END HET LMQ 23 HETSYN LMQ beta-methylglutamine HETNAM LMQ (3S)-3-methyl-L-glutamine FORMUL LMQ C6 H12 N2 O3 RESIDUE LMR 15 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H4 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 O4A O4B CONECT O4A 2 C4 H5 CONECT O4B 1 C4 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 O1B CONECT H5 1 O4A END HET LMR 15 HETSYN LMR L-Malate HETNAM LMR (2S)-2-hydroxybutanedioic acid FORMUL LMR C4 H6 O5 RESIDUE LMS 37 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 S HN1 HN2 CONECT S 4 N O1P O2P O5' CONECT HA 1 O3' CONECT HB 1 O2' CONECT H8 1 C8 CONECT H2 1 C2 CONECT O1P 1 S CONECT O2P 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 HA C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 HB C2' CONECT C1' 4 N9 O4' C2' H1' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT HN1 1 N CONECT HN2 1 N END HET LMS 37 HETNAM LMS [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT HETNAM 2 LMS ETRAHYDRO-2-FURANYL]METHYL SULFAMATE FORMUL LMS C10 H14 N6 O6 S1 RESIDUE LMT 81 CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4' H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6'2 H6'1 CONECT O1B 2 C1B C4' CONECT O2B 2 C2B H2O1 CONECT O3B 2 C3B H3O1 CONECT O4' 2 C4B H4O1 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1B C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6D H6E CONECT O1' 2 C1' C1 CONECT O2' 2 C2' H2O2 CONECT O3' 2 C3' H3O2 CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT C1 4 O1' C2 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 C9 H82 H81 CONECT C9 4 C8 C10 H92 H91 CONECT C10 4 C9 C11 H102 H101 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 H123 H122 H121 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6'2 1 C6B CONECT H6'1 1 C6B CONECT H2O1 1 O2B CONECT H3O1 1 O3B CONECT H4O1 1 O4' CONECT H6B 1 O6B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6D 1 C6' CONECT H6E 1 C6' CONECT H2O2 1 O2' CONECT H3O2 1 O3' CONECT H6' 1 O6' CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H123 1 C12 CONECT H122 1 C12 CONECT H121 1 C12 END HET LMT 81 HETNAM LMT DODECYL-BETA-D-MALTOSIDE FORMUL LMT C24 H46 O11 RESIDUE LMU 81 CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4' H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6'2 H6'1 CONECT O1B 2 C1B C4' CONECT O2B 2 C2B H2O1 CONECT O3B 2 C3B H3O1 CONECT O4' 2 C4B H4O1 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1B C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6D H6E CONECT O1' 2 C1' C1 CONECT O2' 2 C2' H2O2 CONECT O3' 2 C3' H3O2 CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT C1 4 O1' C2 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 C9 H82 H81 CONECT C9 4 C8 C10 H92 H91 CONECT C10 4 C9 C11 H102 H101 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 H123 H122 H121 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6'2 1 C6B CONECT H6'1 1 C6B CONECT H2O1 1 O2B CONECT H3O1 1 O3B CONECT H4O1 1 O4' CONECT H6B 1 O6B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6D 1 C6' CONECT H6E 1 C6' CONECT H2O2 1 O2' CONECT H3O2 1 O3' CONECT H6' 1 O6' CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H123 1 C12 CONECT H122 1 C12 CONECT H121 1 C12 END HET LMU 81 HETNAM LMU DODECYL-ALPHA-D-MALTOSIDE FORMUL LMU C24 H46 O11 RESIDUE LMZ 34 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 N5 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO11 CONECT C12 4 C11 O12 H121 H122 CONECT O12 2 C12 HO12 CONECT N5 2 C5 O52 CONECT O52 1 N5 CONECT O4 1 C4 CONECT O2 1 C2 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO12 1 O12 END HET LMZ 34 HETNAM LMZ 5-NITROSO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE FORMUL LMZ C9 H14 N4 O7 RESIDUE LN0 59 CONECT C4 4 C7 C3 O5 H1 CONECT C14 4 C13 N2 H2 H3 CONECT C5 4 O5 C1 S1 H4 CONECT C6 4 S1 H5 H6 H7 CONECT C11 4 C10 C12 N2 H8 CONECT C7 4 C4 C8 N1 H9 CONECT C8 3 C7 C9 O8 CONECT C9 4 C8 H10 H11 H12 CONECT C10 3 C11 N1 O9 CONECT C12 4 C11 C13 H13 H14 CONECT C13 4 C14 C12 C16 H15 CONECT N1 3 C7 C10 H16 CONECT N2 3 C14 C11 C15 CONECT C3 4 C4 O7 C2 H18 CONECT C18 4 C17 H19 H20 H21 CONECT C17 4 C18 C16 H22 H23 CONECT C16 4 C13 C17 H24 H25 CONECT C15 4 N2 H26 H27 H28 CONECT O9 1 C10 CONECT O8 1 C8 CONECT O5 2 C4 C5 CONECT O7 2 C3 H29 CONECT C2 4 C3 O6 C1 H30 CONECT O6 2 C2 H31 CONECT C1 4 C5 C2 O4 H32 CONECT O4 2 C1 H33 CONECT S1 2 C5 C6 CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C11 CONECT H9 1 C7 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 N1 CONECT H18 1 C3 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 O7 CONECT H30 1 C2 CONECT H31 1 O6 CONECT H32 1 C1 CONECT H33 1 O4 END HET LN0 59 HETSYN LN0 lincomycin, oxidized form HETNAM LN0 methyl 6,8-dideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl] HETNAM 2 LN0 amino}-1-thio-D-glycero-alpha-D-galacto-octopyranosid-7 HETNAM 3 LN0 -ulose FORMUL LN0 C18 H32 N2 O6 S1 RESIDUE LN1 56 CONECT O8 1 C7 CONECT C7 3 O8 C6 H7 CONECT C6 3 C7 C9 C5 CONECT C9 3 C6 CG H9 CONECT CG 3 C9 CD1 ND2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ ND2 HE2 CONECT ND2 3 CG CE2 C5 CONECT C5 3 C6 ND2 N4 CONECT N4 3 C5 C3 HN4 CONECT C3 4 N4 C3A C2 H3 CONECT C3A 3 C3 O3A O3B CONECT O3A 2 C3A HO3A CONECT O3B 1 C3A CONECT C2 4 C3 S1 CG2 CG1 CONECT S1 3 C2 O12 O13 CONECT O12 2 S1 HO12 CONECT O13 1 S1 CONECT CG2 4 C2 HG2 HG2A HG2B CONECT CG1 4 C2 OAV HG1 HG1A CONECT OAV 2 CG1 CAX CONECT CAX 3 OAV OAD CAS CONECT OAD 1 CAX CONECT CAS 4 CAX CAY HAS HASA CONECT CAY 3 CAS CAQ CAM CONECT CAQ 3 CAY CBA HAQ CONECT CAM 3 CAY CAN HAM CONECT CAN 3 CAM CAZ HAN CONECT CAZ 3 CAN OAH CBA CONECT OAH 2 CAZ HOAH CONECT CBA 3 CAQ CAZ OAI CONECT OAI 2 CBA HOAI CONECT H7 1 C7 CONECT H9 1 C9 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HN4 1 N4 CONECT H3 1 C3 CONECT HO3A 1 O3A CONECT HO12 1 O12 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAQ 1 CAQ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HOAH 1 OAH CONECT HOAI 1 OAI END HET LN1 56 HETNAM LN1 (3R)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-N-(2-formylin HETNAM 2 LN1 dolizin-3-yl)-3-sulfino-D-valine FORMUL LN1 C22 H22 N2 O9 S1 RESIDUE LN5 30 CONECT CT1 4 CH1 H1T1 H2T1 H3T1 CONECT CH1 4 CT1 CZ H1H1 H2H1 CONECT CZ 3 CH1 NH2 NE CONECT NH2 2 CZ H1H2 CONECT NE 3 CZ CD HNE CONECT CD 4 NE CG H1D H2D CONECT CG 4 CD CB H1G H2G CONECT CB 4 CG CA H1B H2B CONECT CA 4 CB C N HA CONECT C 3 CA OA2 OA1 CONECT OA2 1 C CONECT OA1 2 C H15 CONECT N 3 CA H1N H2N CONECT H1H2 1 NH2 CONECT H1T1 1 CT1 CONECT H2T1 1 CT1 CONECT H3T1 1 CT1 CONECT H1H1 1 CH1 CONECT H2H1 1 CH1 CONECT HNE 1 NE CONECT H1D 1 CD CONECT H2D 1 CD CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1B 1 CB CONECT H2B 1 CB CONECT HA 1 CA CONECT H15 1 OA1 CONECT H1N 1 N CONECT H2N 1 N END HET LN5 30 HETSYN LN5 (2S)-2-azanyl-5-(propanimidoylamino)pentanoic acid HETNAM LN5 N5-(1-iminopropyl)-L-ornithine FORMUL LN5 C8 H17 N3 O2 RESIDUE LN6 36 CONECT C 3 CA OA1 OA2 CONECT N 3 CA HN HNA CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE CH1 NH2 CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT CH1 4 CZ CT1 HH1 HH1A CONECT NH2 2 CZ HNH2 CONECT CI1 4 CK1 CT1 HI1 HI1A CONECT CK1 4 CI1 HK1 HK1A HK1B CONECT CT1 4 CH1 CI1 HT1 HT1A CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HOA2 1 OA2 CONECT HH1 1 CH1 CONECT HH1A 1 CH1 CONECT HNH2 1 NH2 CONECT HI1 1 CI1 CONECT HI1A 1 CI1 CONECT HK1 1 CK1 CONECT HK1A 1 CK1 CONECT HK1B 1 CK1 CONECT HT1 1 CT1 CONECT HT1A 1 CT1 END HET LN6 36 HETSYN LN6 N5-(1-iminopentyl)-L-ornithine HETNAM LN6 N~5~-[(1E)-pentanimidoyl]-L-ornithine FORMUL LN6 C10 H21 N3 O2 RESIDUE LN7 38 CONECT C 3 CA OA1 OA2 CONECT N 3 CA HN HNA CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 4 NE CH1 NH2 HZ CONECT OA1 2 C HOA1 CONECT OA2 1 C CONECT CH1 4 CZ CT1 HH1 HH1A CONECT NH2 3 CZ HNH2 HNHA CONECT CI1 4 CK1 CT1 HI1 HI1A CONECT CK1 4 CI1 HK1 HK1A HK1B CONECT CT1 4 CH1 CI1 HT1 HT1A CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HZ 1 CZ CONECT HOA1 1 OA1 CONECT HH1 1 CH1 CONECT HH1A 1 CH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT HI1 1 CI1 CONECT HI1A 1 CI1 CONECT HK1 1 CK1 CONECT HK1A 1 CK1 CONECT HK1B 1 CK1 CONECT HT1 1 CT1 CONECT HT1A 1 CT1 END HET LN7 38 HETNAM LN7 N~5~-[(1S)-1-aminopentyl]-L-ornithine FORMUL LN7 C10 H23 N3 O2 RESIDUE LNA 54 CONECT O20 2 C1 HO20 CONECT C1 3 O20 O19 C2 CONECT O19 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N21 C11 CONECT N21 3 C10 O22 O23 CONECT O22 1 N21 CONECT O23 1 N21 CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO20 1 O20 END HET LNA 54 HETNAM LNA (9E,12Z)-10-nitrooctadeca-9,12-dienoic acid FORMUL LNA C18 H31 N1 O4 RESIDUE LNB 54 CONECT O20 2 C1 HO20 CONECT C1 3 O20 O19 C2 CONECT O19 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 N21 C13 CONECT N21 3 C12 O22 O23 CONECT O22 1 N21 CONECT O23 1 N21 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT HO20 1 O20 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET LNB 54 HETNAM LNB (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid FORMUL LNB C18 H31 N1 O4 RESIDUE LNC 84 CONECT N7N 3 C7N HN71 HN72 CONECT C7N 3 N7N O7N C3N CONECT O7N 1 C7N CONECT C3N 3 C7N C4N C2N CONECT C4N 3 C3N C5N H4 CONECT C5N 3 C4N CGS C6N CONECT CGS 4 C5N CBS HGS1 HGS2 CONECT CBS 4 CGS CAS HBS1 HBS2 CONECT CAS 4 CBS OAS CS HAS CONECT OAS 2 CAS H1 CONECT CS 3 CAS O1S O2S CONECT O1S 1 CS CONECT O2S 2 CS H2S CONECT C6N 3 C5N N1N H6 CONECT N1N 3 C6N C2N C1D CONECT C2N 3 C3N N1N H2 CONECT C1D 4 N1N O4D C2D H1' CONECT O4D 2 C1D C4D CONECT C4D 4 O4D C5D C3D H4' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PN CONECT PN 4 O5D O1N O2N O3 CONECT O1N 2 PN HO1 CONECT O2N 1 PN CONECT O3 2 PN PA CONECT PA 4 O3 O1A O2A O5B CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H11 H12 CONECT C4B 4 C5B O4B C3B H5 CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H7 CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H8 CONECT C3B 4 C4B C2B O3B H3' CONECT O3B 2 C3B H9 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H10 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H111 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C3D 4 C4D O3D C2D H122 CONECT O3D 2 C3D H13 CONECT C2D 4 C1D C3D O2D H14 CONECT O2D 2 C2D H15 CONECT HN71 1 N7N CONECT HN72 1 N7N CONECT H4 1 C4N CONECT HGS1 1 CGS CONECT HGS2 1 CGS CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HAS 1 CAS CONECT H1 1 OAS CONECT H2S 1 O2S CONECT H6 1 C6N CONECT H2 1 C2N CONECT H1' 1 C1D CONECT H4' 1 C4D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HO1 1 O1N CONECT H11 1 C5B CONECT H12 1 C5B CONECT H5 1 C4B CONECT H7 1 C1B CONECT H2' 1 C2B CONECT H8 1 O2B CONECT H3' 1 C3B CONECT H9 1 O3B CONECT H10 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H111 1 C2A CONECT H122 1 C3D CONECT H13 1 O3D CONECT H14 1 C2D CONECT H15 1 O2D END HET LNC 84 HETSYN LNC S-LAC-NAD+ HETNAM LNC (3S)-5-(3-CARBOXY-3-HYDROXYPROPYL) NICOTINAMIDE-ADENINE HETNAM 2 LNC -DINUCLEOTIDE FORMUL LNC C25 H33 N7 O17 P2 RESIDUE LNE 29 CONECT N9 3 C10 HN9 H2 CONECT C10 4 N9 C11 C15 H10 CONECT C11 3 C10 N12 O25 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C10 C16 H15 H15A CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT O25 1 C11 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H2 1 N9 END HET LNE 29 HETNAM LNE N-ethyl-L-leucinamide FORMUL LNE C8 H18 N2 O1 RESIDUE LNG 42 CONECT O11 2 C1 HO CONECT O1 1 C1 CONECT C1 3 O11 O1 C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 H3C1 CONECT C4 3 C3 C5 H4C1 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT HO 1 O11 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H4C1 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET LNG 42 HETNAM LNG Delta-3isotetradecenoic acid FORMUL LNG C14 H26 O2 RESIDUE LNH 54 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 HN4 CONECT C5 3 N4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 C11 CONECT C10 3 C5 C9 H10 CONECT C11 3 C9 C12 C19 CONECT C12 3 C11 N13 H12 CONECT N13 3 C8 C12 C14 CONECT C14 4 N13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 HO18 CONECT C19 3 C11 C20 N24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 N30 CONECT N22 3 C21 C23 N27 CONECT C23 3 N22 N24 C25 CONECT N24 2 C19 C23 CONECT C25 3 C23 C26 C28 CONECT C26 3 C25 N27 H26 CONECT N27 2 N22 C26 CONECT C28 2 C25 N29 CONECT N29 1 C28 CONECT N30 3 C21 C31 HN30 CONECT C31 4 N30 C32 C33 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C31 C32 H33 H33A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO18 1 O18 CONECT H20 1 C20 CONECT H26 1 C26 CONECT HN30 1 N30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 END HET LNH 54 HETNAM LNH 3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyraz HETNAM 2 LNH olo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid FORMUL LNH C23 H21 N7 O3 RESIDUE LNK 17 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H23 1 C5 END HET LNK 17 HETNAM LNK PENTANE FORMUL LNK C5 H12 RESIDUE LNL 50 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET LNL 50 HETNAM LNL ALPHA-LINOLENIC ACID FORMUL LNL C18 H30 O2 RESIDUE LNM 26 CONECT N13 3 C14 HN13 H2 CONECT C14 4 N13 C15 C22 H14 CONECT C15 3 C14 N16 O23 CONECT N16 3 C15 C17 H25 CONECT C17 4 N16 H17 H17A H26 CONECT C22 4 C14 C27 H22 H22A CONECT O23 1 C15 CONECT C27 4 C22 C28 C29 H27 CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C27 H29 H29A H29B CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H25 1 N16 CONECT H26 1 C17 CONECT H2 1 N13 END HET LNM 26 HETNAM LNM N-methyl-L-leucinamide FORMUL LNM C7 H16 N2 O1 RESIDUE LNO 24 CONECT N 3 CA HN1 HN2A CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N2 3 C ON2 HN2 CONECT ON2 2 N2 HO2 CONECT HN1 1 N CONECT HN2A 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN2 1 N2 CONECT HO2 1 ON2 END HET LNO 24 HETNAM LNO L-LEUCYL-HYDROXYLAMINE FORMUL LNO C6 H14 N2 O2 RESIDUE LNP 88 CONECT CAA 4 CAB CAF HAA HAAA CONECT CAB 4 CAA CAC CAG HAB CONECT CAC 3 CAB CAD CAJ CONECT CAD 4 CAC CAE CAO CAR CONECT CAE 4 CAD CAF CAQ CAS CONECT CAF 4 CAA CAE HAF HAFA CONECT CAG 4 CAB CAH CAK CAT CONECT CAH 4 CAG CAI CAN HAH CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 3 CAC CAI HAJ CONECT CAK 4 CAG CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN OBH HAM CONECT CAN 4 CAH CAM CAW CAX CONECT CAO 4 CAD CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAE CAP CAV HAQ CONECT CAR 3 CAD CBF HAR CONECT CAS 4 CAE HAS HASA HASB CONECT CAT 4 CAG HAT HATA HATB CONECT CAV 4 CAQ CAY CAZ HAV CONECT CAW 4 CAN HAW HAWA HAWB CONECT CAX 4 CAN HAX HAXA HAXB CONECT CAY 4 CAV HAY HAYA HAYB CONECT CAZ 4 CAV CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD CBE HBC CONECT CBD 4 CBC HBD HBDA HBDB CONECT CBE 4 CBC HBE HBEA HBEB CONECT CBF 3 CAR CBG CBH CONECT CBG 4 CBF CBH HBG HBGA CONECT CBH 4 CBF CBG HBH HBHA CONECT OBH 2 CAM HOBH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAWB 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBDB 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBEB 1 CBE CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HOBH 1 OBH END HET LNP 88 HETNAM LNP (3alpha,9beta,10alpha,13alpha)-30-cyclopropylidenelanos HETNAM 2 LNP t-7-en-3-ol FORMUL LNP C33 H54 O1 RESIDUE LNQ 45 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 C15 H141 CONECT C15 3 N14 C16 C18 CONECT C16 3 C15 C17 O19 CONECT C17 3 C16 C18 O20 CONECT C18 3 C15 C17 N21 CONECT O19 1 C16 CONECT O20 1 C17 CONECT N21 3 C18 H211 H212 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 N14 CONECT H211 1 N21 CONECT H212 1 N21 END HET LNQ 45 HETNAM LNQ 3-AMINO-4-{3-[2-(2-PROPOXY-ETHOXY)-ETHOXY]-PROPYLAMINO} HETNAM 2 LNQ -CYCLOBUT-3-ENE-1,2-DIONE FORMUL LNQ C14 H24 N2 O5 RESIDUE LNR 23 CONECT OAC 2 CAJ HOAC CONECT CAJ 3 OAC CAG CAI CONECT CAG 3 CAJ CAK HAG CONECT CAI 3 CAJ OAB CAE CONECT OAB 2 CAI HOAB CONECT CAE 3 CAI CAF HAE CONECT CAF 3 CAE CAK HAF CONECT CAK 3 CAG CAF CAL CONECT CAL 4 CAK OAD CAH HAL CONECT OAD 2 CAL HOAD CONECT CAH 4 CAL NAA HAH HAHA CONECT NAA 3 CAH HNAA HNAB CONECT HOAC 1 OAC CONECT HAG 1 CAG CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HOAD 1 OAD CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET LNR 23 HETSYN LNR NORADRENALINE HETNAM LNR L-NOREPINEPHRINE FORMUL LNR C8 H11 N1 O3 RESIDUE LNT 39 CONECT N14 3 CA H H2 CONECT CA 4 N14 C16 C17 H15 CONECT C16 4 CA O21 O22 N23 CONECT C17 4 CA C18 H17 H17A CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT O21 2 C16 HO21 CONECT O22 2 C16 HO22 CONECT N23 3 C16 C24 HN23 CONECT C24 4 N23 C C27 H24 CONECT C 3 C24 O OXT CONECT O 1 C CONECT C27 4 C24 OG1 C29 H27 CONECT OG1 2 C27 HOG1 CONECT C29 4 C27 H29 H29A H29B CONECT H 1 N14 CONECT H2 1 N14 CONECT H15 1 CA CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT OXT 2 C HXT CONECT H27 1 C27 CONECT HOG1 1 OG1 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HXT 1 OXT END HET LNT 39 HETNAM LNT N-[(2S)-2-amino-1,1-dihydroxy-4-methylpentyl]-L-threoni HETNAM 2 LNT ne FORMUL LNT C10 H22 N2 O5 RESIDUE LNV 46 CONECT CAA 3 CAB OAF CAG CONECT CAB 3 CAA CAC HAB CONECT CAC 4 CAB CAD NAZ HAC CONECT CAD 4 CAC CAE NBG HAD CONECT CAE 4 CAD OAF CAJ HAE CONECT OAF 2 CAA CAE CONECT CAG 3 CAA OAH OAI CONECT OAH 2 CAG HOAH CONECT OAI 1 CAG CONECT CAJ 4 CAE CAK OAW HAJ CONECT CAK 4 CAJ CAL OAY HAK CONECT CAL 4 CAK OAM HAL HALA CONECT OAM 2 CAL HOAM CONECT OAW 2 CAJ CAX CONECT CAX 4 OAW HAX HAXA HAXB CONECT OAY 2 CAK HOAY CONECT NAZ 3 CAC CBA HNAZ CONECT CBA 3 NAZ NBB NBC CONECT NBB 2 CBA HNBB CONECT NBC 3 CBA HNBC HNBA CONECT CBD 3 CBE OBF NBG CONECT CBE 4 CBD HBE HBEA HBEB CONECT OBF 1 CBD CONECT NBG 3 CAD CBD HNBG CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HOAM 1 OAM CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HOAY 1 OAY CONECT HNAZ 1 NAZ CONECT HNBB 1 NBB CONECT HNBC 1 NBC CONECT HNBA 1 NBC CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBEB 1 CBE CONECT HNBG 1 NBG CONECT HOAH 1 OAH END HET LNV 46 HETSYN LNV Laninamivir HETNAM LNV 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-tri HETNAM 2 LNV deoxy-7-O-methyl-D-glycero-D-galacto-non-2-enonic acid FORMUL LNV C13 H22 N4 O7 RESIDUE LO1 24 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C2 3 C1 O2 N7 CONECT O2 1 C2 CONECT C1' 3 C2' C6' N7 CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 4 C4' N1 HC1 HC2 CONECT N1 3 C H1N1 H1N2 CONECT N7 3 C2 C1' H7 CONECT HXT 1 OXT CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HC1 1 C CONECT HC2 1 C CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H7 1 N7 END HET LO1 24 HETNAM LO1 [[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID, FORMUL LO1 C9 H10 N2 O3 RESIDUE LO2 57 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 C18 CONECT C6 4 N5 C7 H6 H6A CONECT C7 3 C6 C8 C17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CL10 C11 CONECT CL10 1 C9 CONECT C11 3 C9 O12 C14 CONECT O12 2 C11 C13 CONECT C13 4 O12 H13 H13A H13B CONECT C14 3 C11 O15 C17 CONECT O15 2 C14 C16 CONECT C16 4 O15 H16 H16A H16B CONECT C17 3 C7 C14 H17 CONECT C18 3 N5 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 C21 O25 C26 C30 CONECT O25 2 C24 HO25 CONECT C26 4 C24 F27 F28 F29 CONECT F27 1 C26 CONECT F28 1 C26 CONECT F29 1 C26 CONECT C30 4 C24 F31 F32 F33 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO25 1 O25 END HET LO2 57 HETSYN LO2 2-[4-(Butyl{[3-chloro-4,5-bis(methyloxy)phenyl]methyl}a HETSYN 2 LO2 mino)phenyl]-1,1,1,3,3,3-hexafluoro-2-propanol HETNAM LO2 2-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}- HETNAM 2 LO2 1,1,1,3,3,3-hexafluoropropan-2-ol FORMUL LO2 C22 H24 Cl1 F6 N1 O3 RESIDUE LO3 124 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 C21 CONECT C2 3 C1 C3 H2 CONECT O2 1 C1 CONECT C3 3 C2 C4 H3 CONECT O3 2 C6 HO3 CONECT C4 3 C3 C5 C32 CONECT O4 2 C7 C33 CONECT C5 3 C4 C6 H5 CONECT O5 2 C9 C13 CONECT C6 4 O3 C5 C7 H6 CONECT O6 2 C15 C34 CONECT C7 4 O4 C6 C8 H7 CONECT O7 2 C17 C36 CONECT C8 4 C7 C9 H8 H8A CONECT O8 2 C19 C37 CONECT C9 4 O5 C8 C10 H9 CONECT O9 2 C23 HO9 CONECT C10 3 C9 C11 H10 CONECT O10 2 C27 C31 CONECT C11 3 C10 C12 H11 CONECT O11 2 C29 C41 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 O5 C12 C14 H13 CONECT O13 2 C16 C35 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 O6 C14 C16 H15 CONECT C16 4 O13 C15 C17 C35 CONECT C17 4 O7 C16 C18 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 O8 C18 C20 H19 CONECT C20 4 C19 C21 C38 H20 CONECT C21 4 O1 C20 C22 H21 CONECT C22 4 C21 C23 C39 H22 CONECT C23 4 O9 C22 C24 H23 CONECT C24 4 C23 C25 C40 H24 CONECT C25 4 C24 C26 H25 H69 CONECT C26 4 C25 C27 H26 H70 CONECT C27 4 O10 C26 C28 H27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 O11 C28 C30 H29 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 O10 C30 C42 H31 CONECT C32 4 C4 H32 H32A H32B CONECT C33 4 O4 H33 H33A H33B CONECT C34 4 O6 H34 H34A H34B CONECT C35 4 O13 C16 H35 H35A CONECT C36 4 O7 H36 H36A H36B CONECT C37 4 O8 H37 H37A H37B CONECT C38 4 C20 H38 H38A H38B CONECT C39 4 C22 H39 H39A H39B CONECT C40 4 C24 H40 H40A H40B CONECT C41 4 O11 H41 H41A H41B CONECT C42 4 C31 H42 H42A H42B CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H69 1 C25 CONECT H70 1 C26 END HET LO3 124 HETNAM LO3 (1S,3S,4S,5S,7R,8S,9R,12E,14E,16R,17R,19R)-16-hydroxy-9 HETNAM 2 LO3 -{(1S,2S,3S)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyl HETNAM 3 LO3 tetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-3,5,7,17- HETNAM 4 LO3 tetramethoxy-8,14-dimethyl-11H-spiro[10,23-dioxabicyclo HETNAM 5 LO3 [17.3.1]tricosa-12,14,20-triene-4,2'-oxiran]-11-one FORMUL LO3 C42 H70 O12 RESIDUE LOA 72 CONECT C1 4 C2 C10 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 O3 C4 H5 CONECT O3 2 C3 C26 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 C10 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 C14 H13 CONECT C9 4 C8 C10 C11 H14 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H15 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H19 CONECT C15 4 C14 C16 H20 H21 CONECT C16 4 C15 C17 H22 H23 CONECT C17 4 C13 C16 C20 H24 CONECT C18 4 C13 H25 H26 H27 CONECT C19 4 C10 H28 H29 H30 CONECT C20 4 C17 C21 C22 H31 CONECT C21 4 C20 H32 H33 H34 CONECT C22 4 C20 C23 H35 H36 CONECT C23 4 C22 C24 H37 H38 CONECT C24 3 C23 OT1 OT2 CONECT C25 4 C26 H39 H40 H41 CONECT C26 3 O3 C25 O25 CONECT OT1 1 C24 CONECT OT2 2 C24 H42 CONECT O25 1 C26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H31 1 C20 CONECT H32 1 C21 CONECT H33 1 C21 CONECT H34 1 C21 CONECT H35 1 C22 CONECT H36 1 C22 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 C25 CONECT H40 1 C25 CONECT H41 1 C25 CONECT H42 1 OT2 END HET LOA 72 HETSYN LOA Lithocholic acid acetate HETNAM LOA (3beta,5beta,9beta)-3-(acetyloxy)cholan-24-oic acid FORMUL LOA C26 H42 O4 RESIDUE LOB 52 CONECT O1 1 C3 CONECT C3 3 O1 C1 C8 CONECT C1 3 C3 C2 C4 CONECT C2 3 C1 C5 H2 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C4 H7 CONECT C4 3 C1 C7 H4 CONECT C8 4 C3 C9 H8C1 H8C2 CONECT C9 4 C8 C12 N1 H9 CONECT C12 4 C9 C15 H121 H122 CONECT C15 4 C12 C13 H151 H152 CONECT C13 4 C15 C11 H131 H132 CONECT C11 4 C13 N1 C14 H11 CONECT N1 3 C9 C11 C22 CONECT C22 4 N1 H221 H222 H223 CONECT C14 4 C11 C16 H141 H142 CONECT C16 4 C14 O2 C17 H16 CONECT O2 2 C16 HA CONECT C17 3 C16 C18 C19 CONECT C18 3 C17 C20 H18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C10 H21 CONECT C10 3 C21 C19 H10 CONECT C19 3 C17 C10 H19 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C11 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT HA 1 O2 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H10 1 C10 CONECT H19 1 C19 END HET LOB 52 HETSYN LOB 2-{(2S,6R)-6-[(2R)-2-HYDROXY-2-PHENYLETHYL]-1-METHYLPIP HETSYN 2 LOB ERIDIN-2-YL}-1-PHENYLETHANONE HETNAM LOB LOBELINE FORMUL LOB C22 H27 N1 O2 RESIDUE LOC 54 CONECT O4 1 C12 CONECT C12 3 O4 C13 N1 CONECT C13 4 C12 H13 H13A H13B CONECT N1 3 C12 C11 HN1 CONECT C11 4 N1 C14 C10 H11 CONECT C14 3 C11 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 3 C9 C7 C22 CONECT C7 3 C8 C5 H7 CONECT C5 3 C7 C3 O3 CONECT C3 3 C5 C1 O2 CONECT C1 3 C3 O1 C22 CONECT O1 2 C1 C2 CONECT C2 4 O1 H2 H2A H2B CONECT O2 2 C3 C4 CONECT C4 4 O2 H4 H4A H4B CONECT O3 2 C5 C6 CONECT C6 4 O3 H6 H6A H6B CONECT C22 3 C8 C1 C21 CONECT C21 3 C14 C22 C20 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C17 H19 CONECT C17 3 C19 C16 O6 CONECT C16 3 C15 C17 O5 CONECT O5 1 C16 CONECT O6 2 C17 C18 CONECT C18 4 O6 H18 H18A H18B CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET LOC 54 HETSYN LOC COLCHICINE HETNAM LOC N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benz HETNAM 2 LOC o[d]heptalen-7-yl]ethanamide FORMUL LOC C22 H25 N1 O6 RESIDUE LOF 22 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET LOF 22 HETNAM LOF 3-PHENYL-LACTIC ACID FORMUL LOF C9 H10 O3 RESIDUE LOG 30 CONECT C2 4 C3 N2 C1 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81C H82C H83C CONECT N2 3 C2 C7 HA CONECT O1 2 N1 H1 CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C5 C1 CONECT O6 2 C6 H6 CONECT C1 3 C2 O5 N1 CONECT O7 1 C7 CONECT N1 2 O1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 N2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H1 1 O1 END HET LOG 30 HETNAM LOG LOGNAC FORMUL LOG C8 H14 N2 O6 RESIDUE LOI 40 CONECT C4 3 C5 C10 H4 CONECT C5 3 C4 C11 H5 CONECT C6 3 C10 C12 H6 CONECT C7 3 C9 S23 H7 CONECT C8 3 N16 N21 H8 CONECT C10 3 C4 C6 S24 CONECT C13 3 N17 N20 S23 CONECT C15 3 C12 N20 O22 CONECT C1 4 C9 H1 H1A H1B CONECT C2 4 N19 H2 H2A H2B CONECT C3 4 N21 H3 H3A H3B CONECT C9 3 C7 C1 N17 CONECT C11 3 C5 C12 N19 CONECT C12 3 C6 C15 C11 CONECT C14 3 N18 N21 S24 CONECT N16 2 C8 N18 CONECT N17 2 C13 C9 CONECT N18 2 C14 N16 CONECT N19 3 C2 C11 HN19 CONECT N20 3 C13 C15 HN20 CONECT N21 3 C8 C3 C14 CONECT O22 1 C15 CONECT S23 2 C7 C13 CONECT S24 2 C10 C14 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HN19 1 N19 CONECT HN20 1 N20 END HET LOI 40 HETNAM LOI 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-met HETNAM 2 LOI hyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide FORMUL LOI C15 H16 N6 O1 S2 RESIDUE LOL 24 CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CG 4 CD1 CD2 CB HG CONECT CB 4 CG CA HB3 HB2 CONECT N 3 CA H H2 CONECT CA 4 CB N C HA CONECT C 4 CA O OXT HC CONECT O 2 C HO CONECT OXT 2 C HXT CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HG 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HO 1 O CONECT HXT 1 OXT END HET LOL 24 HETNAM LOL (2S)-2-amino-4-methylpentane-1,1-diol FORMUL LOL C6 H15 N1 O2 RESIDUE LOM 8 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 S1 H3 CONECT S1 2 C1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 END HET LOM 8 HETNAM LOM THIAZOLE FORMUL LOM C3 H3 N1 S1 RESIDUE LOP 113 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 C3 CONECT O3 2 P1 HO3 CONECT O4 1 P1 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 C5 O5 H4 CONECT C5 4 C4 O6 H51 H52 CONECT O5 2 C4 C6 CONECT O6 2 C5 C24 CONECT C6 3 O5 O7 C7 CONECT O7 1 C6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 O6 O8 C25 CONECT O8 1 C24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET LOP 113 HETSYN LOP LAURYL OLEYL PHOSPHATIDYL ETHANOLAMINE HETNAM LOP (1R)-2-{[(R)-(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1- HETNAM 2 LOP [(DODECANOYLOXY)METHYL]ETHYL (9Z)-OCTADEC-9-ENOATE FORMUL LOP C35 H68 N1 O8 P1 RESIDUE LOR 42 CONECT CL 1 C6 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C21 HN2 CONECT C3 4 C2 C4 N8 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 CL C5 C7 H6 CONECT C7 3 C6 C8 N8 CONECT C8 3 C7 O81 O82 CONECT N8 2 C3 C7 CONECT C21 3 N2 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 N22 C23 H22 CONECT N22 3 C22 HN22 HN2A CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O81 1 C8 CONECT O82 2 C8 HO82 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H22 1 C22 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO82 1 O82 END HET LOR 42 HETSYN LOR (3S,6R)-6-[(1S)-1-{[(2R)-2-amino-2-phenylacetyl]amino}- HETSYN 2 LOR 2-oxoethyl]-3-chloro-3,4,5,6-tetrahydropyridine-2-carbo HETSYN 3 LOR xylic acid HETNAM LOR LORACABEF (Open form) FORMUL LOR C16 H18 Cl1 N3 O4 RESIDUE LOS 49 CONECT N2 3 OS C3 C7 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H9 CONECT CG 3 ND1 CD2 HG CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 3 OS C8 C12 CONECT N26 3 OS C27 C31 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 H36 CONECT N37 3 OS C32 C36 CONECT ND1 3 OS CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HG 1 CG CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HD2 1 CD2 CONECT HE1 1 CE1 END HET LOS 49 HETNAM LOS LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II) FORMUL LOS C23 H19 N6 Os1 2+ RESIDUE LOV 41 CONECT CD1 4 C1G HD11 HD12 HD13 CONECT CD2 4 C1G HD21 HD22 HD23 CONECT C1G 4 CD1 CD2 C1B H1G CONECT C1B 4 C1G C1A H1B1 H1B2 CONECT C1A 4 C1B CS N H1A CONECT CS 4 C1A OS CT HS1 CONECT N 3 C1A H H2 CONECT OS 2 CS HOS CONECT CT 4 CS CA HT1 HT2 CONECT CA 4 CT CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1G 1 C1G CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1A 1 C1A CONECT HS1 1 CS CONECT H 1 N CONECT H2 1 N CONECT HOS 1 OS CONECT HT1 1 CT CONECT HT2 1 CT CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET LOV 41 HETNAM LOV 5-AMINO-4-HYDROXY-2-ISOPROPYL-7-METHYL-OCTANOIC ACID FORMUL LOV C12 H25 N1 O3 RESIDUE LOX 21 CONECT C1 3 C2 N1 N2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 N1 H51 H52 CONECT N1 3 C1 C5 HN1 CONECT O22 2 N2 HO22 CONECT N2 2 C1 O22 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN1 1 N1 CONECT HO22 1 O22 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET LOX 21 HETSYN LOX XYLOSE-DERIVED LACTAM OXIME HETNAM LOX 3,4,5-TRIHYDOXY-PIPERIDINE-2-ONE-OXIME FORMUL LOX C5 H10 N2 O4 RESIDUE LOZ 53 CONECT C27 3 C29 C25 H27 CONECT C29 3 C27 C31 H29 CONECT C25 3 C27 C24 H25 CONECT C31 3 C29 C23 H31 CONECT C7 3 C9 C6 H7 CONECT C9 3 C7 C11 H9 CONECT C5 3 C6 C17 C2 CONECT C24 3 C25 C23 C33 CONECT C23 3 C31 C24 C21 CONECT C6 3 C7 C5 C18 CONECT C11 3 C9 C17 O12 CONECT C17 3 C5 C11 O16 CONECT C2 3 C5 O3 O1 CONECT C40 3 C42 N38 O41 CONECT C33 4 C24 C36 H331 H332 CONECT C13 4 O12 O16 H131 H132 CONECT C21 4 C23 C36 C18 H21 CONECT C36 4 C33 C21 N38 H36 CONECT C18 4 C6 C21 H181 H182 CONECT C42 4 C40 C45 H421 H422 CONECT C45 4 C42 C48 H451 H452 CONECT C48 4 C45 N51 H481 H482 CONECT N38 3 C40 C36 H38 CONECT N51 3 C48 H511 H512 CONECT O3 2 C2 H3 CONECT O1 1 C2 CONECT O41 1 C40 CONECT O12 2 C11 C13 CONECT O16 2 C17 C13 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H31 1 C31 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H21 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H3 1 O3 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H38 1 N38 CONECT H36 1 C36 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H511 1 N51 CONECT H512 1 N51 END HET LOZ 53 HETNAM LOZ 5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-in HETNAM 2 LOZ den-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid FORMUL LOZ C22 H24 N2 O5 RESIDUE LP1 116 CONECT C1 4 C2 H11 H12 H13A CONECT C2 3 C1 O3 N4 CONECT C7 3 C8 C11 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C7 C12 C13 CONECT C12 3 C10 C11 C14 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 H16 CONECT C20 4 C21 N19 C23 H20 CONECT C21 3 C20 N26 O22 CONECT C24 4 C23 H241 H242 H243 CONECT N26 3 C21 C27 HNQ CONECT C27 4 N26 C32 C28 H27 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C27 C33 O34 H32 CONECT C33 4 C32 C35 H331 H332 CONECT C35 3 C33 O36 N37 CONECT O3 1 C2 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 C17 H5 CONECT C6 4 C7 C5 H61 H62 CONECT C17 3 C5 O18 N19 CONECT O18 1 C17 CONECT N19 3 C20 C17 HNJ CONECT O22 1 C21 CONECT C23 4 C20 C24 C25 H23 CONECT C25 4 C23 H251 H252 H253 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C30 C31 C28 H29 CONECT O34 2 C32 HOY CONECT O36 1 C35 CONECT N37 3 C35 C38 HN7 CONECT C38 4 N37 C39 C41 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT C41 3 C38 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 HN3 CONECT C44 4 N43 C45 C56 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 3 C45 C47 C50 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C51 H49 CONECT C50 3 C46 C51 C52 CONECT C51 3 C49 C50 C53 CONECT C52 3 C50 C54 H52 CONECT C53 3 C51 C55 H53 CONECT C54 3 C52 C55 H54 CONECT C55 3 C53 C54 H55 CONECT C56 3 C44 O57 N58 CONECT O57 1 C56 CONECT N58 3 C56 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HNQ 1 N26 CONECT H27 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HNJ 1 N19 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT HOY 1 O34 CONECT HN7 1 N37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HN3 1 N43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT HN1 1 N58 CONECT HN2 1 N58 END HET LP1 116 HETNAM LP1 4-[2-(2-ACETYLAMINO-3-NAPHTALEN-1-YL-PROPIONYLAMINO)-4- HETNAM 2 LP1 METHYL-PENTANOYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACI HETNAM 3 LP1 D [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PRO HETNAM 4 LP1 PYL]-AMIDE FORMUL LP1 C45 H58 N6 O7 RESIDUE LP2 116 CONECT C1 4 C2 H11 H12 H13A CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 C17 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C7 C12 C13 CONECT C12 3 C10 C11 C14 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 H16 CONECT C17 3 C5 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 HNJ CONECT C20 4 N19 C21 C23 H20 CONECT C21 3 C20 O22 N26 CONECT O22 1 C21 CONECT C23 4 C20 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT N26 3 C21 C27 HNQ CONECT C27 4 N26 C28 C32 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C27 C33 O34 H32 CONECT C33 4 C32 C35 H331 H332 CONECT O34 2 C32 HOY CONECT C35 3 C33 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 HN7 CONECT C38 4 N37 C39 C41 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT C41 3 C38 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 HN3 CONECT C44 4 N43 C45 C56 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 3 C45 C47 C50 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C51 H49 CONECT C50 3 C46 C51 C52 CONECT C51 3 C49 C50 C53 CONECT C52 3 C50 C54 H52 CONECT C53 3 C51 C55 H53 CONECT C54 3 C52 C55 H54 CONECT C55 3 C53 C54 H55 CONECT C56 3 C44 O57 N58 CONECT O57 1 C56 CONECT N58 3 C56 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HNJ 1 N19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HNQ 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HOY 1 O34 CONECT HN7 1 N37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HN3 1 N43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT HN1 1 N58 CONECT HN2 1 N58 END HET LP2 116 HETNAM LP2 N2-[[[3-NAPHTYL-N-METHYLCARBONYL-ALANINYL-VALINYL]-AMIN HETNAM 2 LP2 O-[1-[2-METHYL-PROPANYL]-2-HYDROXY-PROPAN-3-YL]-CARBONY HETNAM 3 LP2 L]-3-METHYL-ALANYL]-3-NAPHTYL-ALANYL-AMINE FORMUL LP2 C45 H58 N6 O7 RESIDUE LP3 90 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 HO2 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HO2 1 O2 CONECT H1P 1 O1P END HET LP3 90 HETNAM LP3 (7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA- HETNAM 2 LP3 4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE FORMUL LP3 C26 H55 N1 O7 P1 1+ RESIDUE LP4 114 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C28 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P45 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C16 H8 H8A CONECT C16 4 C8 C17 O44 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT C28 3 O3 C29 O42 CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 O43 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 H41 H41A H41B CONECT O42 1 C28 CONECT O43 2 C30 HO43 CONECT O44 2 C16 HO44 CONECT P45 4 O4 O46 O47 O48 CONECT O46 2 P45 HO46 CONECT O47 2 P45 HO47 CONECT O48 1 P45 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT HO43 1 O43 CONECT HO44 1 O44 CONECT HO46 1 O46 CONECT HO47 1 O47 END HET LP4 114 HETNAM LP4 2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hy HETNAM 2 LP4 droxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyr HETNAM 3 LP4 anose FORMUL LP4 C34 H66 N1 O12 P1 RESIDUE LP5 114 CONECT O48 2 P45 HO48 CONECT P45 4 O48 O46 O47 O1 CONECT O46 2 P45 HO46 CONECT O47 1 P45 CONECT O1 2 P45 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 C8 O7 CONECT C8 4 C7 C16 H81 H82 CONECT C16 4 C8 O44 C17 H16 CONECT O44 2 C16 HO44 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT O7 1 C7 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O4 2 C4 HO4 CONECT O3 2 C3 C28 CONECT C28 3 O3 O42 C29 CONECT O42 1 C28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 O43 C31 H30 CONECT O43 2 C30 HO43 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 H411 H412 H413 CONECT HO48 1 O48 CONECT HO46 1 O46 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H16 1 C16 CONECT HO44 1 O44 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT HO43 1 O43 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET LP5 114 HETNAM LP5 (R)-((2R,3S,4R,5R,6R)-3-HYDROXY-2-(HYDROXYMETHYL)-5-((R HETNAM 2 LP5 )-3-HYDROXYTETRADECANAMIDO)-6-(PHOSPHONOOXY)TETRAHYDRO- HETNAM 3 LP5 2H-PYRAN-4-YL) 3-HYDROXYTETRADECANOATE FORMUL LP5 C34 H66 N1 O12 P1 RESIDUE LP6 37 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG CE HD1C HD2C CONECT CE 4 CD NZ HE1C HE2C CONECT NZ 3 CE CM CCD CONECT CM 4 NZ C13 HM1C HM2C CONECT C 3 CA O OXT CONECT C13 4 CM CCA H131 H132 CONECT O 1 C CONECT CCA 4 C13 CCC HCA1 HCA2 CONECT CCC 4 CCA CCD HCC1 HCC2 CONECT CCD 4 NZ CCC HCD1 HCD2 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HE1C 1 CE CONECT HE2C 1 CE CONECT HM1C 1 CM CONECT HM2C 1 CM CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT H131 1 C13 CONECT H132 1 C13 CONECT HOT 1 OXT CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HCC1 1 CCC CONECT HCC2 1 CCC END HET LP6 37 HETNAM LP6 6-piperidin-1-yl-L-norleucine FORMUL LP6 C11 H22 N2 O2 RESIDUE LP7 30 CONECT C 3 C1 C2 H CONECT N 2 C1 C4 CONECT O 2 C8 H11 CONECT C1 3 C N H1 CONECT C2 3 C C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 N C3 N5 CONECT N5 3 C4 C6 O9 CONECT C6 3 N5 C7 O10 CONECT C7 4 C6 C8 C11 H7 CONECT C8 4 O C3 C7 H12 CONECT O9 2 N5 HO9 CONECT O10 1 C6 CONECT C11 3 C7 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT H 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT HO9 1 O9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H11 1 O CONECT H12 1 C8 END HET LP7 30 HETNAM LP7 ethyl 1,4-dihydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine HETNAM 2 LP7 -3-carboxylate FORMUL LP7 C11 H12 N2 O5 RESIDUE LP8 32 CONECT C 3 N C2 O3 CONECT N 3 C O C4 CONECT O 2 N HO CONECT C1 3 C2 C5 O10 CONECT C2 3 C C1 C11 CONECT O3 1 C CONECT C4 3 N C5 N9 CONECT C5 3 C1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 H8 CONECT N9 2 C4 C8 CONECT O10 2 C1 H151 CONECT C11 4 C2 C12 C15 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C11 C14 H15 H15A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO 1 O CONECT H151 1 O10 END HET LP8 32 HETNAM LP8 3-cyclopentyl-1,4-dihydroxy-1,8-naphthyridin-2(1H)-one FORMUL LP8 C13 H14 N2 O3 RESIDUE LP9 53 CONECT C 3 C1 C4 H CONECT N 2 C2 C3 CONECT O 2 C8 H20 CONECT C1 3 C C2 O13 CONECT C2 3 N C1 H2 CONECT C3 3 N C4 N5 CONECT C4 3 C C3 C8 CONECT N5 3 C3 C6 O12 CONECT C6 3 N5 C7 O11 CONECT C7 3 C6 C8 C9 CONECT C8 3 O C4 C7 CONECT C9 3 C7 O10 O25 CONECT O10 1 C9 CONECT O11 1 C6 CONECT O12 2 N5 HO12 CONECT O13 2 C1 C14 CONECT C14 3 O13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N20 3 C17 C21 C23 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 N20 C24 H23 H211 CONECT C24 4 C23 H24 H24A H221 CONECT O25 2 C9 C27 CONECT C26 4 C27 H26 H26A H231 CONECT C27 4 O25 C26 H27 H241 CONECT H 1 C CONECT H2 1 C2 CONECT HO12 1 O12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H20 1 O CONECT H211 1 C23 CONECT H221 1 C24 CONECT H231 1 C26 CONECT H241 1 C27 END HET LP9 53 HETNAM LP9 3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihy HETNAM 2 LP9 droxy-7-oxo-7,8-dihydro-1,8-naphthyridin-1-ium FORMUL LP9 C21 H23 N3 O6 RESIDUE LPA 26 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 S6 C7 H6 CONECT S6 2 C6 S8 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 S8 H8 H8A CONECT S8 2 S6 C8 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET LPA 26 HETSYN LPA 5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid HETNAM LPA LIPOIC ACID FORMUL LPA C8 H14 O2 S2 RESIDUE LPB 26 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 S6 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S8 H81 H82 CONECT S8 2 C8 S6 CONECT S6 2 C6 S8 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET LPB 26 HETNAM LPB 5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid FORMUL LPB C8 H14 O2 S2 RESIDUE LPC 78 CONECT C0A 4 N1 H0A1 H0A2 H0A3 CONECT C0B 4 N1 H0B1 H0B2 H0B3 CONECT C0C 4 N1 H0C1 H0C2 H0C3 CONECT N1 4 C0A C0B C0C C2 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 P5 CONECT P5 4 O4 O5A O5B O6 CONECT O5A 2 P5 HO5A CONECT O5B 1 P5 CONECT O6 2 P5 C7 CONECT C7 4 O6 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 OQ2 H91 H92 CONECT OQ1 1 CA CONECT OQ2 2 C9 CA CONECT CA 3 OQ1 OQ2 CB CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CE CG HF1 HF2 CONECT CG 4 CF CH HG1 HG2 CONECT CH 4 CG CI HH1 HH2 CONECT CI 4 CH CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CK CM HL1 HL2 CONECT CM 4 CL CN HM1 HM2 CONECT CN 4 CM HN1 HN2 HN3 CONECT H0A1 1 C0A CONECT H0A2 1 C0A CONECT H0A3 1 C0A CONECT H0B1 1 C0B CONECT H0B2 1 C0B CONECT H0B3 1 C0B CONECT H0C1 1 C0C CONECT H0C2 1 C0C CONECT H0C3 1 C0C CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO5A 1 O5A CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HH1 1 CH CONECT HH2 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL1 1 CL CONECT HL2 1 CL CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN END HET LPC 78 HETNAM LPC [1-MYRISTOYL-GLYCEROL-3-YL]PHOSPHONYLCHOLINE FORMUL LPC C22 H47 N1 O7 P1 1+ RESIDUE LPD 18 CONECT O 1 C CONECT C 3 O N2 CA CONECT N2 3 C HN21 HN22 CONECT CA 4 C N CB HA CONECT N 3 CA CD H CONECT CD 4 N CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CA CG HB2 HB3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HA 1 CA CONECT H 1 N CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB2 1 CB CONECT HB3 1 CB END HET LPD 18 HETNAM LPD L-PROLINAMIDE FORMUL LPD C5 H10 N2 O1 RESIDUE LPE 91 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2H C3 H21 CONECT O2H 2 C2 HO21 CONECT C3 4 C2 O3 H31 H32 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT O3 2 C3 P CONECT P 4 O3 O31 O32 O33 CONECT O31 1 P CONECT O32 2 P HO31 CONECT O33 2 P C31 CONECT C31 4 O33 C32 H311 H312 CONECT C32 4 C31 N H321 H322 CONECT N 4 C32 C1N C2N C3N CONECT C1N 4 N H1N1 H1N2 H1N3 CONECT C2N 4 N H2N1 H2N2 H2N3 CONECT C3N 4 N H3N1 H3N2 H3N3 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT HO21 1 O2H CONECT H31 1 C3 CONECT H32 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO31 1 O32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H1N1 1 C1N CONECT H1N2 1 C1N CONECT H1N3 1 C1N CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H2N3 1 C2N CONECT H3N1 1 C3N CONECT H3N2 1 C3N CONECT H3N3 1 C3N CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET LPE 91 HETSYN LPE LPC-ETHER HETNAM LPE 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL LPE C26 H57 N1 O6 P1 1+ RESIDUE LPF 49 CONECT C1 4 F11 F12 F13 C2 CONECT F11 1 C1 CONECT F12 1 C1 CONECT F13 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 CP1 H41 H42 CONECT CP1 3 C4 CP2 CP6 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT N3 3 C3 CN1 HN3 CONECT CN1 3 N3 ON1 CN2 CONECT ON1 1 CN1 CONECT CN2 4 CN1 NL1 CA1 HN2 CONECT NL1 3 CN2 CL1 HL1 CONECT CL1 3 NL1 OL1 CL2 CONECT OL1 1 CL1 CONECT CL2 4 CL1 HL21 HL22 HL23 CONECT CA1 4 CN2 CA2 HA11 HA12 CONECT CA2 4 CA1 CA3 CA4 HA2 CONECT CA3 4 CA2 HA31 HA32 HA33 CONECT CA4 4 CA2 HA41 HA42 HA43 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP6 1 CP6 CONECT HN3 1 N3 CONECT HN2 1 CN2 CONECT HL1 1 NL1 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HL23 1 CL2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA43 1 CA4 END HET LPF 49 HETNAM LPF 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-B HETNAM 2 LPF UTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROME HETNAM 3 LPF THYL KETONE) FORMUL LPF C18 H23 F3 N2 O3 RESIDUE LPG 12 CONECT CB 2 CA CG CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT CA 4 CB C N HCA CONECT CG 2 CB HCG CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HCG 1 CG END HET LPG 12 HETSYN LPG 2-AMINO-BUT-3-YNOIC ACID HETNAM LPG L-PROPARGYLGLYCINE FORMUL LPG C4 H5 N1 O2 RESIDUE LPH 15 CONECT CD 2 CG H1 CONECT CG 2 CD CB CONECT CB 4 CG CA H2 H3 CONECT CA 4 CB N C H4 CONECT N 3 CA H5 H6 CONECT C 3 CA OXT O CONECT OXT 2 C H8 CONECT O 1 C CONECT H1 1 CD CONECT H2 1 CB CONECT H3 1 CB CONECT H4 1 CA CONECT H5 1 N CONECT H6 1 N CONECT H8 1 OXT END HET LPH 15 HETSYN LPH (2S)-2-aminopent-4-ynoic acid HETNAM LPH L-Propargylglycine FORMUL LPH C5 H7 N1 O2 RESIDUE LPL 44 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH CA1 HM1 HM2 CONECT CA1 4 CM CB1 C HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD3 CD4 HG1 CONECT CD3 4 CG1 HD31 HD32 HD33 CONECT CD4 4 CG1 HD41 HD42 HD43 CONECT C 3 CA1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG1 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HXT 1 OXT END HET LPL 44 HETNAM LPL LEU-HYDROXYETHYLENE-LEU FORMUL LPL C13 H27 N1 O3 RESIDUE LPM 29 CONECT C1 3 O N C2 CONECT O 1 C1 CONECT N 3 C1 HN1 HN2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 S6 C7 H6 CONECT S6 2 C6 HS6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S8 H81 H82 CONECT S8 2 C8 HS8 CONECT HN1 1 N CONECT HN2 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HS6 1 S6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HS8 1 S8 END HET LPM 29 HETNAM LPM 6,8-DIMERCAPTO-OCTANOIC ACID AMIDE FORMUL LPM C8 H17 N1 O1 S2 RESIDUE LPN 85 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C4 CONECT C3 3 C2 O5 C6 CONECT C4 3 C2 C7 H4 CONECT O5 2 C3 C8 CONECT C6 3 C3 CL9 C10 CONECT C7 3 C4 C10 C11 CONECT C8 4 O5 C12 H8 H8A CONECT CL9 1 C6 CONECT C10 3 C6 C7 H10 CONECT C11 4 C7 H11 H11A H11B CONECT C12 4 C8 O13 H12 H12A CONECT O13 2 C12 C14 CONECT C14 3 O13 C15 C16 CONECT C15 3 C14 C17 H15 CONECT C16 3 C14 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C19 H18 CONECT C19 3 C17 C18 C20 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 C23 C24 H21 CONECT C22 4 C20 C25 H22 H22A CONECT C23 3 C21 O26 N27 CONECT C24 4 C21 N28 H24 H24A CONECT C25 4 C22 N28 H25 H25A CONECT O26 1 C23 CONECT N27 3 C23 C29 C30 CONECT N28 3 C24 C25 HN28 CONECT C29 4 N27 C31 C32 H29 CONECT C30 4 N27 C33 H30 H30A CONECT C31 4 C29 C32 H31 H31A CONECT C32 4 C29 C31 H32 H32A CONECT C33 3 C30 C34 C35 CONECT C34 3 C33 CL36 C37 CONECT C35 3 C33 C38 H35 CONECT CL36 1 C34 CONECT C37 3 C34 C39 H37 CONECT C38 3 C35 C39 C40 CONECT C39 3 C37 C38 H39 CONECT C40 4 C38 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 O43 H42 H42A CONECT O43 2 C42 C44 CONECT C44 4 O43 H44 H44A H44B CONECT H4 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 END HET LPN 85 HETNAM LPN (3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclop HETNAM 2 LPN ropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phen HETNAM 3 LPN yl}piperidine-3-carboxamide FORMUL LPN C35 H41 Cl3 N2 O4 RESIDUE LPO 82 CONECT C1 4 C2 C6 H1 H1A CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C1 C5 O9 C10 CONECT C7 3 C5 N8 O29 CONECT N8 3 C7 C30 C31 CONECT O9 2 C6 HO9 CONECT C10 3 C6 C11 C15 CONECT C11 3 C10 N12 H11 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 O16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O16 2 C13 C17 CONECT C17 4 O16 C18 H17 H17A CONECT C18 4 C17 O19 H18 H18A CONECT O19 2 C18 C20 CONECT C20 3 O19 C21 C25 CONECT C21 3 C20 C22 CL27 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 CL26 CONECT CL26 1 C25 CONECT CL27 1 C21 CONECT C28 4 C23 H28 H28A H28B CONECT O29 1 C7 CONECT C30 4 N8 C32 H30 H30A CONECT C31 4 N8 C38 C39 H31 CONECT C32 3 C30 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C41 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 CL40 CONECT C38 4 C31 C39 H38 H38A CONECT C39 4 C31 C38 H39 H39A CONECT CL40 1 C37 CONECT C41 4 C34 C42 H41 H41A CONECT C42 4 C41 O43 H42 H42A CONECT O43 2 C42 C44 CONECT C44 4 O43 H44 H44A H44B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HO9 1 O9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 END HET LPO 82 HETSYN LPO (3'S,4'R)-6-[2-(2,6-Dichloro-4-methyl-phenoxy)-ethoxy]- HETSYN 2 LPO 4'-hydroxy-1',2',3',4',5',6'-hexahydro-[3,4']bipyridiny HETSYN 3 LPO l-3'-carboxylic acid [2-chloro-5-(2-methoxy-ethyl)-benz HETSYN 4 LPO yl]-cyclopropyl-amide HETNAM LPO (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopr HETNAM 2 LPO opyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyrid HETNAM 3 LPO in-3-yl}-4-hydroxypiperidine-3-carboxamide FORMUL LPO C33 H38 Cl3 N3 O5 RESIDUE LPP 113 CONECT P1 4 O2 O3 O4 O5 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT O5 2 P1 C6 CONECT C6 4 O5 C7 HC61 HC62 CONECT C7 4 C6 C8 O9 HC7 CONECT C8 4 C7 O27 HC81 HC82 CONECT O9 2 C7 C11 CONECT O27 2 C8 C29 CONECT C11 3 O9 O10 C12 CONECT O10 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C29 3 O27 O28 C30 CONECT O28 1 C29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC7 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET LPP 113 HETSYN LPP 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE; L-B,G-DIPALMITO HETSYN 2 LPP YL-A-PHOSPHATIDIC ACID DISODIUM SALT; 3-SN-PHOSPHATIDIC HETSYN 3 LPP ACID; 1,2-DIPALMITOYLDISODIUM SALT HETNAM LPP 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXAD HETNAM 2 LPP ECANOATE FORMUL LPP C35 H69 O8 P1 RESIDUE LPQ 83 CONECT C1 4 C2 C6 H1 H1A CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 C6 C15 H5 CONECT C6 4 C1 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 O13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O13 2 C10 C14 CONECT C14 4 O13 C18 H14 H14A CONECT C15 3 C5 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C29 C30 CONECT C18 4 C14 O19 H18 H18A CONECT O19 2 C18 C20 CONECT C20 3 O19 C21 C25 CONECT C21 3 C20 C22 CL26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 CL27 CONECT CL26 1 C21 CONECT CL27 1 C25 CONECT C28 4 C23 H28 H28A H28B CONECT C29 4 N17 C31 H29 H29A CONECT C30 4 N17 C40 C41 H30 CONECT C31 3 C29 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 CL37 CONECT CL37 1 C36 CONECT C38 4 C33 N39 H38 H38A CONECT N39 3 C38 C42 HN39 CONECT C40 4 C30 C41 H40 H40A CONECT C41 4 C30 C40 H41 H41A CONECT C42 4 N39 C43 C44 H42 CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C42 C43 H44 H44A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN39 1 N39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 END HET LPQ 83 HETSYN LPQ (3'R,4'S)-6-[2-(2,6-Dichloro-4-methyl-phenoxy)-ethoxy]- HETSYN 2 LPQ 1',2',3',4',5',6'-hexahydro-[3,4']bipyridinyl-3'-carbox HETSYN 3 LPQ ylic acid (2-chloro-5-cyclopropylaminomethyl-benzyl)-cy HETSYN 4 LPQ clopropyl-amide HETNAM LPQ (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl} HETNAM 2 LPQ -N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)et HETNAM 3 LPQ hoxy]pyridin-3-yl}piperidine-3-carboxamide FORMUL LPQ C34 H39 Cl3 N4 O3 RESIDUE LPR 60 CONECT O2 2 C3 H2 CONECT O3 1 C3 CONECT C3 3 O2 O3 C4 CONECT C4 4 C3 C14 HB N1 CONECT C14 4 C4 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H2 1 O2 CONECT HB 1 C4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT N1 3 C4 C2 H1 CONECT N3 3 C13 H3N1 H3N2 CONECT C1 3 C2 O1 N2 CONECT C2 4 N1 C1 C10 HA CONECT O1 1 C1 CONECT C10 4 C2 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 N3 C12 H131 H132 CONECT H1 1 N1 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT HA 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT O4 2 C9 H4 CONECT O5 1 C9 CONECT N2 3 C1 C5 C8 CONECT C5 4 N2 C6 C9 H5 CONECT C6 4 C5 C7 H6 H62 CONECT C7 4 C6 C8 H7 H72 CONECT C8 4 N2 C7 H8C1 H8C2 CONECT C9 3 O4 O5 C5 CONECT H4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H72 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 END HET LPR 60 HETSYN LPR LISINOPRIL HETNAM LPR [N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE FORMUL LPR C21 H31 N3 O5 RESIDUE LPS 76 CONECT OT2 2 C HT2 CONECT C 3 OT2 OT1 C12 CONECT OT1 1 C CONECT C12 4 C N C11 H12 CONECT N 3 C12 HN1 HN2 CONECT C11 4 C12 O12 H111 H112 CONECT O12 2 C11 P CONECT P 4 O12 O13 O14 O11 CONECT O13 1 P CONECT O14 2 P H14 CONECT O11 2 P C1 CONECT C1 4 O11 C2 H11 H12A CONECT C2 4 C1 O21 C3 H2 CONECT O21 2 C2 H21 CONECT C3 4 C2 O31 H31A H32A CONECT O31 2 C3 C31 CONECT C31 4 O31 O32 C32 H31 CONECT O32 2 C31 H32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 H451 H452 H453 CONECT HT2 1 OT2 CONECT H12 1 C12 CONECT HN1 1 N CONECT HN2 1 N CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 O14 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H21 1 O21 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H31 1 C31 CONECT H32 1 O32 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET LPS 76 HETSYN LPS LYSOPHOSPHOTIDYLSERINE HETNAM LPS O-{HYDROXY[((2R)-2-HYDROXY-3-{[(1S)-1-HYDROXYPENTADECYL HETNAM 2 LPS ]OXY}PROPYL)OXY]PHOSPHORYL}-L-SERINE FORMUL LPS C21 H44 N1 O9 P1 RESIDUE LPT 25 CONECT C8 4 C7 C3 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C8 C4 N2 H3 CONECT N2 4 C3 PT HN21 HN22 CONECT N1 4 PT HN11 HN12 HN13 CONECT PT 2 N2 N1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 END HET LPT 25 HETNAM LPT CIS-(AMMINE)(CYCLOHEXYLAMINE)PLATINUM(II) COMPLEX FORMUL LPT C6 H16 N2 Pt1 2+ RESIDUE LPX 74 CONECT O7 1 C6 CONECT C6 3 O7 O6 C7 CONECT O6 2 C6 C5 CONECT C5 4 O6 C4 H5 H5A CONECT C4 4 C5 O5 C3 H4 CONECT O5 2 C4 HO5 CONECT C3 4 C4 O1 H3 H3A CONECT O1 2 C3 P1 CONECT P1 4 O1 O3 O2 O4 CONECT O3 2 P1 HO3 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 H1 H1A CONECT C2 4 C1 N1 H2 H2A CONECT N1 3 C2 HN1 HN1A CONECT O4 1 P1 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 H21 H21A H21B CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET LPX 74 HETNAM LPX (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2- HETNAM 2 LPX hydroxypropyl hexadecanoate FORMUL LPX C21 H44 N1 O7 P1 RESIDUE LQQ 62 CONECT O01 1 C02 CONECT C02 3 O01 C01 C03 CONECT C01 4 C02 H011 H012 H013 CONECT C03 3 C02 C04 C15 CONECT C04 3 C03 C05 C06 CONECT C05 4 C04 H051 H052 H053 CONECT C06 3 C04 C07 C09 CONECT C07 3 C06 N01 H1 CONECT N01 2 C07 C08 CONECT C08 3 N01 N02 N04 CONECT N02 2 C08 C09 CONECT C09 3 C06 N02 N03 CONECT N03 3 C09 C10 C15 CONECT C10 4 N03 C11 C14 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C10 C13 H141 H142 CONECT C15 3 C03 N03 O02 CONECT O02 1 C15 CONECT N04 3 C08 C16 H04 CONECT C16 3 N04 N05 C20 CONECT N05 2 C16 C17 CONECT C17 3 N05 C18 H17 CONECT C18 3 C17 C19 N06 CONECT C19 3 C18 C20 H19 CONECT C20 3 C16 C19 H20 CONECT N06 3 C18 C21 C24 CONECT C21 4 N06 C22 H211 H212 CONECT C22 4 C21 N07 H221 H222 CONECT N07 3 C22 C23 H07 CONECT C23 4 N07 C24 H231 H232 CONECT C24 4 N06 C23 H241 H242 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H053 1 C05 CONECT H1 1 C07 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H04 1 N04 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H07 1 N07 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 END HET LQQ 62 HETNAM LQQ 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYR HETNAM 2 LQQ IDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE FORMUL LQQ C24 H29 N7 O2 RESIDUE LQZ 39 CONECT C 3 O CA NAL CONECT N 3 CA CAI CAJ CONECT O 1 C CONECT CA 4 C N HA HAA CONECT CAA 4 CAI HAAA HAAB HAAC CONECT CAB 4 CAJ HAB HABA HABB CONECT CAC 4 CAN HAC HACA HACB CONECT CAD 4 CAO HAD HADA HADB CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAN HAG CONECT CAH 3 CAF CAO HAH CONECT CAI 4 N CAA HAI HAIA CONECT CAJ 4 N CAB HAJ HAJA CONECT NAL 3 C CAP HNAL CONECT CAN 3 CAC CAG CAP CONECT CAO 3 CAD CAH CAP CONECT CAP 3 NAL CAN CAO CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAL 1 NAL END HET LQZ 39 HETNAM LQZ 2-(diethylamino)-N-(2,6-dimethylphenyl)ethanamide FORMUL LQZ C14 H22 N2 O1 RESIDUE LR1 37 CONECT CAH 3 CAF CAN HAH CONECT CAF 3 CAH CAM HAF CONECT CAM 3 CAF BR CAG CONECT BR 1 CAM CONECT CAG 3 CAM CAI HAG CONECT CAI 3 CAG CAN HAI CONECT CAN 3 CAH CAI CAK CONECT CAK 4 CAN NAL HAK1 HAK2 CONECT NAL 3 CAK CAS HAL CONECT CAS 4 NAL CAQ CAR HAS CONECT CAQ 4 CAS OAD CAO HAQ CONECT OAD 2 CAQ HAD CONECT CAO 4 CAQ OAB CAP HAO CONECT OAB 2 CAO HAB CONECT CAP 4 CAO OAC CAR HAP CONECT OAC 2 CAP HAC CONECT CAR 4 CAS CAP CAJ HAR CONECT CAJ 4 CAR OAA HAJ1 HAJ2 CONECT OAA 2 CAJ HAA CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL 1 NAL CONECT HAS 1 CAS CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAD 1 OAD CONECT HAO 1 CAO CONECT HAB 1 OAB CONECT HAP 1 CAP CONECT HAC 1 OAC CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAA 1 OAA END HET LR1 37 HETNAM LR1 (1R,2S,3S,4R,5R)-4-[(4-bromophenyl)methylamino]-5-(hydr HETNAM 2 LR1 oxymethyl)cyclopentane-1,2,3-triol FORMUL LR1 C13 H18 Br1 N1 O4 RESIDUE LRB 116 CONECT N2 3 RU C3 C7 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 3 RU C8 C12 CONECT N14 3 RU C15 C19 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 H18 CONECT C19 3 N14 C18 C20 CONECT C20 3 C19 C21 N25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C39 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 N25 H24 CONECT N25 3 RU C20 C24 CONECT N26 3 RU C27 C31 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 H36 CONECT N37 3 RU C32 C36 CONECT C38 4 C17 H383 H382 H381 CONECT C39 4 C22 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 C45 H442 H441 CONECT C45 4 C44 C46 H452 H451 CONECT C46 4 C45 C48 H462 H461 CONECT O47 1 C48 CONECT C48 3 C46 O47 N49 CONECT N49 3 C48 C53 H49 CONECT C50 4 C51 C57 C58 H50 CONECT C51 4 C50 C52 H512 H511 CONECT C52 4 C51 C53 C59 H52 CONECT C53 4 N49 C52 C54 H53 CONECT C54 4 C53 C55 C58 H54 CONECT C55 4 C54 C56 H552 H551 CONECT C56 4 C55 C57 C59 H56 CONECT C57 4 C50 C56 H572 H571 CONECT C58 4 C50 C54 H582 H581 CONECT C59 4 C52 C56 H592 H591 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H383 1 C38 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H49 1 N49 CONECT H50 1 C50 CONECT H512 1 C51 CONECT H511 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H56 1 C56 CONECT H572 1 C57 CONECT H571 1 C57 CONECT H582 1 C58 CONECT H581 1 C58 CONECT H592 1 C59 CONECT H591 1 C59 END HET LRB 116 HETNAM LRB LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)- HETNAM 2 LRB C9-ADAMANTANE RUTHENIUM (II) FORMUL LRB C50 H57 N7 O1 Ru1 2+ RESIDUE LRD 39 CONECT OBL 2 SBA H14 CONECT SBA 4 OBL OBJ OBK CAW CONECT OBJ 1 SBA CONECT OBK 1 SBA CONECT CAW 3 SBA CAV CAX CONECT CAV 3 CAW CAU H1 CONECT CAU 3 CAV CAZ H2 CONECT CAZ 3 CAU CAY H3 CONECT CAY 3 CAZ CAX H4 CONECT CAX 3 CAW CAY CAS CONECT CAS 3 CAX CBE CAM CONECT CBE 3 CAS CBF CBD CONECT CBF 3 CBE CBG H6 CONECT CBG 3 CBF CLB CBB CONECT CLB 1 CBG CONECT CBB 3 CBG OBH CBC CONECT OBH 1 CBB CONECT CBC 3 CBB CBD H8 CONECT CBD 3 CBE CBC H9 CONECT CAM 3 CAS CAN CAR CONECT CAN 3 CAM CAO H10 CONECT CAO 3 CAN CLA CAP CONECT CLA 1 CAO CONECT CAR 3 CAM CAQ H11 CONECT CAQ 3 CAR CAP H12 CONECT CAP 3 CAO CAQ O1 CONECT O1 2 CAP H13 CONECT H1 1 CAV CONECT H2 1 CAU CONECT H3 1 CAZ CONECT H4 1 CAY CONECT H6 1 CBF CONECT H8 1 CBC CONECT H9 1 CBD CONECT H10 1 CAN CONECT H11 1 CAR CONECT H12 1 CAQ CONECT H13 1 O1 CONECT H14 1 OBL END HET LRD 39 HETSYN LRD Chlorophenol Red HETNAM LRD 2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohe HETNAM 2 LRD xa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid FORMUL LRD C19 H12 Cl2 O5 S1 RESIDUE LRG 42 CONECT CAI 3 CAE CAT HAI CONECT CAE 3 CAI CAC HAE CONECT CAC 3 CAE CAF HAC CONECT CAF 3 CAC CAJ HAF CONECT CAJ 3 CAF CAT HAJ CONECT CAT 3 CAI CAJ CAQ CONECT CAQ 4 CAT CAX HAQ HAQA CONECT CAX 4 CAQ CAS OAR HAX CONECT CAS 3 CAX OAB OAA CONECT OAB 2 CAS HAB CONECT OAA 1 CAS CONECT OAR 2 CAX CAU CONECT CAU 3 OAR CAN CAM CONECT CAN 3 CAU CAP HAN CONECT CAP 3 CAN CAW HAP CONECT CAM 3 CAU CAO HAM CONECT CAO 3 CAM CAW HAO CONECT CAW 3 CAP CAO CAV CONECT CAV 3 CAW CAK CAL CONECT CAK 3 CAV CAG HAK CONECT CAG 3 CAK CAD HAG CONECT CAD 3 CAG CAH HAD CONECT CAH 3 CAD CAL HAH CONECT CAL 3 CAV CAH HAL CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAX 1 CAX CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAB 1 OAB END HET LRG 42 HETNAM LRG (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid FORMUL LRG C21 H18 O3 RESIDUE LRH 23 CONECT C1 4 C2 O1 H1C1 H1C2 CONECT C2 4 C1 C3 O2 O5 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT O1 2 C1 H1 CONECT O2 2 C2 H2 CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C2 C5 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H2 1 O2 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 END HET LRH 23 HETNAM LRH 6-DEOXY-BETA-L-FRUCTOFURANOSE FORMUL LRH C6 H12 O5 RESIDUE LRK 46 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG CE H10 H11 CONECT CE 4 CD NZ H12 H13 CONECT NZ 3 CE C3 H14 CONECT C3 4 NZ C2 C5 H16 CONECT C2 4 C3 O1 H17 H18 CONECT O1 2 C2 H19 CONECT C5 3 C3 O13 C6 CONECT O13 1 C5 CONECT C6 4 C5 O14 C7 H20 CONECT O14 2 C6 H21 CONECT C7 4 C6 O8 H22 H23 CONECT O8 2 C7 P9 CONECT P9 4 O8 O11 O10 O12 CONECT O11 2 P9 H24 CONECT O10 1 P9 CONECT O12 2 P9 H25 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 CE CONECT H13 1 CE CONECT H14 1 NZ CONECT H16 1 C3 CONECT H17 1 C2 CONECT H18 1 C2 CONECT H19 1 O1 CONECT H20 1 C6 CONECT H21 1 O14 CONECT H22 1 C7 CONECT H23 1 C7 CONECT H24 1 O11 CONECT H25 1 O12 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET LRK 46 HETNAM LRK (2S)-2-azanyl-6-[[(2R,4R)-1,4-bis(oxidanyl)-3-oxidanyli HETNAM 2 LRK dene-5-phosphonooxy-pentan-2-yl]amino]hexanoic acid FORMUL LRK C11 H23 N2 O9 P1 RESIDUE LRO 34 CONECT OAB 2 CAN H1 CONECT CAN 3 OAB OAE CAQ CONECT OAE 1 CAN CONECT CAQ 3 CAN NAL CAR CONECT NAL 3 CAQ CAS H15 CONECT CAS 3 NAL OAC NAM CONECT OAC 1 CAS CONECT NAM 3 CAS CAT H2 CONECT CAT 3 NAM OAD CAR CONECT OAD 1 CAT CONECT CAR 3 CAQ CAT CAK CONECT CAK 4 CAR CAJ H4 H5 CONECT CAJ 4 CAK CAP H6 H7 CONECT CAP 3 CAJ CAH CAI CONECT CAH 3 CAP CAF H8 CONECT CAF 3 CAH CAO H9 CONECT CAO 3 CAF CAA CAG CONECT CAA 4 CAO H10 H11 H12 CONECT CAG 3 CAO CAI H13 CONECT CAI 3 CAP CAG H14 CONECT H1 1 OAB CONECT H2 1 NAM CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAH CONECT H9 1 CAF CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAG CONECT H14 1 CAI CONECT H15 1 NAL END HET LRO 34 HETNAM LRO 5-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydr HETNAM 2 LRO opyrimidine-4-carboxylic acid FORMUL LRO C14 H14 N2 O4 RESIDUE LRU 49 CONECT N2 3 RU C3 C7 CONECT C3 3 N2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C7 H4 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C11 N13 H8 CONECT N13 3 RU C8 C12 CONECT N26 3 RU C27 C31 CONECT C27 3 N26 C28 H9 CONECT C28 3 C27 C29 H10 CONECT C29 3 C28 C30 H11 CONECT C30 3 C29 C31 H12 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 3 C32 C34 H13 CONECT C34 3 C33 C35 H14 CONECT C35 3 C34 C36 H15 CONECT C36 3 C35 N37 H16 CONECT N37 3 RU C32 C36 CONECT CG 3 CD2 ND1 H17 CONECT CD2 3 CG NE2 H18 CONECT ND1 3 RU CG CE1 CONECT CE1 3 ND1 NE2 H19 CONECT NE2 2 CD2 CE1 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C27 CONECT H10 1 C28 CONECT H11 1 C29 CONECT H12 1 C30 CONECT H13 1 C33 CONECT H14 1 C34 CONECT H15 1 C35 CONECT H16 1 C36 CONECT H17 1 CG CONECT H18 1 CD2 CONECT H19 1 CE1 END HET LRU 49 HETNAM LRU LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II) FORMUL LRU C23 H19 N6 Ru1 2+ RESIDUE LRY 35 CONECT N 3 C2 C7 HN CONECT P 4 O6 OP1 OP2 OP3 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 N C1 C3 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 P C6 CONECT C7 3 N O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT HN 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 END HET LRY 35 HETNAM LRY N-acetylmannosamine-6-phosphate FORMUL LRY C8 H16 N1 O9 P1 RESIDUE LS1 38 CONECT N1 3 C2 C8 H1N CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 C12 CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O11 1 C2 CONECT C12 3 C3 N17 H121 CONECT N17 3 C12 C20 H17N CONECT C20 3 N17 C21 C25 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 S30 CONECT C24 3 C23 C25 H241 CONECT C25 3 C20 C24 H251 CONECT S30 4 C23 O31 O32 N33 CONECT O31 1 S30 CONECT O32 1 S30 CONECT N33 3 S30 C35 H33N CONECT C35 4 N33 H351 H352 H353 CONECT H1N 1 N1 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H121 1 C12 CONECT H17N 1 N17 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H33N 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET LS1 38 HETNAM LS1 N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METH HETNAM 2 LS1 YL]AMINO}BENZENESULFONAMIDE FORMUL LS1 C16 H15 N3 O3 S1 RESIDUE LS2 42 CONECT N1 3 C2 C8 H1N CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 N12 CONECT C4 3 C5 C9 S13 CONECT C5 3 C4 C6 N15 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O11 1 C2 CONECT N12 2 C3 N19 CONECT S13 2 C4 C14 CONECT C14 3 S13 N15 H141 CONECT N15 2 C5 C14 CONECT N19 3 N12 C21 H19N CONECT C21 3 N19 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C29 4 C24 S34 H291 H292 CONECT S34 4 C29 O35 O36 N37 CONECT O35 1 S34 CONECT O36 1 S34 CONECT N37 3 S34 C39 H37N CONECT C39 4 N37 H391 H392 H393 CONECT H1N 1 N1 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H141 1 C14 CONECT H19N 1 N19 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H37N 1 N37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET LS2 42 HETNAM LS2 N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4- HETNAM 2 LS2 E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE FORMUL LS2 C17 H15 N5 O3 S2 RESIDUE LS3 43 CONECT O5 1 C6 CONECT C6 3 O5 N7 C19 CONECT N7 3 C6 C8 H7N CONECT C8 3 N7 C9 C18 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 O13 C16 CONECT O13 2 C12 C14 CONECT C14 3 O13 N15 H141 CONECT N15 2 C14 C16 CONECT C16 3 C12 N15 H161 CONECT C17 3 C11 C18 H171 CONECT C18 3 C8 C17 C19 CONECT C19 3 C6 C18 C20 CONECT C20 3 C19 N21 H201 CONECT N21 3 C20 C22 H21N CONECT C22 3 N21 C23 C32 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 C30 CONECT C25 4 C24 S26 H251 H252 CONECT S26 4 C25 O27 O28 C29 CONECT O27 1 S26 CONECT O28 1 S26 CONECT C29 4 S26 C30 H291 H292 CONECT C30 3 C24 C29 C31 CONECT C31 3 C30 C32 H311 CONECT C32 3 C22 C31 H321 CONECT H7N 1 N7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H201 1 C20 CONECT H21N 1 N21 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H321 1 C32 END HET LS3 43 HETNAM LS3 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]ME HETNAM 2 LS3 THYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE FORMUL LS3 C20 H15 N3 O4 S1 RESIDUE LS4 41 CONECT O5 1 C6 CONECT C6 3 O5 N7 C14 CONECT N7 3 C6 C8 H71 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 C14 CONECT C14 3 C6 C13 C15 CONECT C15 3 C14 N16 H151 CONECT N16 3 C15 C17 H16N CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 S23 CONECT C21 3 C20 C22 H211 CONECT C22 3 C17 C21 H221 CONECT S23 4 C20 O24 O25 N26 CONECT O24 1 S23 CONECT O25 1 S23 CONECT N26 3 S23 C27 H26N CONECT C27 3 N26 S28 N31 CONECT S28 2 C27 C29 CONECT C29 3 S28 C30 H291 CONECT C30 3 C29 N31 H301 CONECT N31 2 C27 C30 CONECT H71 1 N7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H151 1 C15 CONECT H16N 1 N16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H26N 1 N26 CONECT H291 1 C29 CONECT H301 1 C30 END HET LS4 41 HETNAM LS4 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO} HETNAM 2 LS4 -N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE FORMUL LS4 C18 H14 N4 O3 S2 RESIDUE LS5 40 CONECT N1 3 C2 C8 H1N CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 C12 CONECT C4 3 C5 C9 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O11 1 C2 CONECT C12 3 C3 N17 H121 CONECT N17 3 C12 C20 H17N CONECT C20 3 N17 C21 C25 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 S30 CONECT C24 3 C23 C25 H241 CONECT C25 3 C20 C24 H251 CONECT S30 4 C23 O31 O32 N33 CONECT O31 1 S30 CONECT O32 1 S30 CONECT N33 3 S30 C35 H33N CONECT C35 3 N33 N36 N37 CONECT N36 2 C35 H36N CONECT N37 3 C35 H371 H372 CONECT H1N 1 N1 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H121 1 C12 CONECT H17N 1 N17 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H33N 1 N33 CONECT H36N 1 N36 CONECT H371 1 N37 CONECT H372 1 N37 END HET LS5 40 HETNAM LS5 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYL HETNAM 2 LS5 ENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE FORMUL LS5 C16 H15 N5 O3 S1 RESIDUE LSA 17 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S10 C1 CONECT C7 3 N9 O8 C1 CONECT C3 3 C4 C2 H3 CONECT S10 4 C6 N9 O12 O11 CONECT N9 3 C7 S10 HN9 CONECT O8 1 C7 CONECT C1 3 C6 C7 C2 CONECT C2 3 C3 C1 H2 CONECT O12 1 S10 CONECT O11 1 S10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT H2 1 C2 END HET LSA 17 HETSYN LSA SACCHARIN HETNAM LSA 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE FORMUL LSA C7 H5 N1 O3 S1 RESIDUE LSB 79 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 H7 H7A H7B CONECT C8 4 C7 C9 N12 H8 CONECT C9 4 C1 C8 O10 H9 CONECT O10 2 C9 C11 CONECT C11 3 O10 N12 O25 CONECT N12 3 C8 C11 C13 CONECT C13 3 N12 C14 O26 CONECT C14 4 C13 C15 C27 H14 CONECT C15 4 C14 C16 O29 H15 CONECT C16 4 C15 C17 C30 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 C31 O33 CONECT C19 4 C18 C20 O33 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C34 O36 CONECT C23 4 C22 C24 O36 H23 CONECT C24 4 C23 H24 H24A H24B CONECT O25 1 C11 CONECT O26 1 C13 CONECT C27 4 C14 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT O29 2 C15 HO29 CONECT C30 4 C16 H30 H30A H30B CONECT C31 4 C18 C32 H31 H31A CONECT C32 4 C31 H32 H32A H32B CONECT O33 2 C18 C19 CONECT C34 4 C22 C35 H34 H34A CONECT C35 4 C34 H35 H35A H35B CONECT O36 2 C22 C23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET LSB 79 HETNAM LSB (4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(3R)-2-ethyl-3-[2-[(2R HETNAM 2 LSB ,3R)-2-ethyl-3-methyl-oxiran-2-yl]ethyl]oxiran-2-yl]-3- HETNAM 3 LSB hydroxy-4-methyl-pentanoyl]-4-methyl-5-phenyl-1,3-oxazo HETNAM 4 LSB lidin-2-one FORMUL LSB C29 H43 N1 O6 RESIDUE LSC 88 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 3 C17 O19 O32 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H20 H20A CONECT C21 4 C20 C22 O33 H21 CONECT C22 4 C21 O23 H22 H22A CONECT O23 2 C22 P24 CONECT P24 4 O23 O25 O34 O35 CONECT O25 2 P24 HO25 CONECT C30 4 C31 O35 H30 H30A CONECT C31 4 C30 N32 H31 H31A CONECT N32 4 C31 C33 C34 C35 CONECT O32 1 C18 CONECT C33 4 N32 H33 H33A H33B CONECT O33 2 C21 HO33 CONECT C34 4 N32 H34 H34A H34B CONECT O34 1 P24 CONECT C35 4 N32 H35 H35A H35B CONECT O35 2 P24 C30 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HO25 1 O25 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT HO33 1 O33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET LSC 88 HETNAM LSC (4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9- HETNAM 2 LSC trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide FORMUL LSC C26 H53 N1 O7 P1 1+ RESIDUE LSD 96 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H2 CONECT C4 3 C3 C34 C5 CONECT C34 4 C4 H3 H4 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H8 H9 CONECT C9 4 C8 C10 H10 H11 CONECT C10 4 C9 C33 C11 H12 CONECT C33 4 C10 H13 H14 H15 CONECT C11 4 C10 O4 C12 H16 CONECT O4 2 C11 H17 CONECT C12 4 C11 C32 C13 H18 CONECT C32 4 C12 H19 H20 H21 CONECT C13 3 C12 O5 C14 CONECT O5 1 C13 CONECT C14 4 C13 C30 C15 H22 CONECT C30 4 C14 C31 H23 H24 CONECT C31 4 C30 H25 H26 H27 CONECT C15 4 C14 O6 C16 H28 CONECT O6 2 C15 C18 CONECT C16 4 C15 C29 C17 H29 CONECT C29 4 C16 H30 H31 H32 CONECT C17 4 C16 C18 H33 H34 CONECT C18 4 O6 C17 C27 C19 CONECT C27 4 C18 C28 H35 H36 CONECT C28 4 C27 H37 H38 H39 CONECT C19 4 C18 C20 O7 H40 CONECT C20 4 C19 C21 H41 H42 CONECT O7 2 C19 C23 CONECT C23 4 O7 C24 C22 H43 CONECT C24 4 C23 H44 H45 H46 CONECT C22 4 C23 C21 O8 C25 CONECT C21 4 C20 C22 H47 H48 CONECT O8 2 C22 H49 CONECT C25 4 C22 C26 H50 H51 CONECT C26 4 C25 H52 H53 H54 CONECT H1 1 O2 CONECT H2 1 O3 CONECT H3 1 C34 CONECT H4 1 C34 CONECT H5 1 C34 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C33 CONECT H14 1 C33 CONECT H15 1 C33 CONECT H16 1 C11 CONECT H17 1 O4 CONECT H18 1 C12 CONECT H19 1 C32 CONECT H20 1 C32 CONECT H21 1 C32 CONECT H22 1 C14 CONECT H23 1 C30 CONECT H24 1 C30 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C31 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C29 CONECT H31 1 C29 CONECT H32 1 C29 CONECT H33 1 C17 CONECT H34 1 C17 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H37 1 C28 CONECT H38 1 C28 CONECT H39 1 C28 CONECT H40 1 C19 CONECT H41 1 C20 CONECT H42 1 C20 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C24 CONECT H47 1 C21 CONECT H48 1 C21 CONECT H49 1 O8 CONECT H50 1 C25 CONECT H51 1 C25 CONECT H52 1 C26 CONECT H53 1 C26 CONECT H54 1 C26 END HET LSD 96 HETSYN LSD 6-[(3R,4S,5S,7R)-7-{(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5- HETSYN 2 LSD ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-met HETSYN 3 LSD hyltetrahydrofuran-2-yl}-4-hydroxy-3,5-dimethyl-6-oxono HETSYN 4 LSD nyl]-2-hydroxy-3-methylbenzoic acid HETNAM LSD Lasalocid A FORMUL LSD C34 H54 O8 RESIDUE LSE 66 CONECT O4 2 C9 H1 CONECT C9 4 O4 C10 C8 H2 CONECT C10 4 C9 O3 C6 H3 CONECT O3 2 C10 H4 CONECT C8 4 C9 O5 O2 H5 CONECT O5 2 C8 C13 CONECT C13 4 O5 C14 H6 H7 CONECT C14 4 C13 SI H8 H9 CONECT SI 4 C14 C18 C17 C16 CONECT C18 4 SI H10 H11 H12 CONECT C17 4 SI H13 H14 H15 CONECT C16 4 SI H16 H17 H18 CONECT O2 2 C8 C7 CONECT C7 4 O2 C11 C6 H19 CONECT C11 4 C7 SE6 H20 H21 CONECT SE6 2 C11 C12 CONECT C12 4 SE6 H22 H23 H24 CONECT C6 4 C10 C7 O1 H25 CONECT O1 2 C6 C5 CONECT C5 4 O1 O C4 H26 CONECT O 2 C5 C1 CONECT C4 4 C5 O7 C3 H27 CONECT O7 2 C4 H28 CONECT C3 4 C4 O8 C2 H29 CONECT O8 2 C3 H30 CONECT C2 4 C3 O9 C1 H31 CONECT O9 2 C2 H32 CONECT C1 4 O C2 C H33 CONECT C 4 C1 O10 H34 H35 CONECT O10 2 C H36 CONECT H1 1 O4 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 O3 CONECT H5 1 C8 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C7 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C6 CONECT H26 1 C5 CONECT H27 1 C4 CONECT H28 1 O7 CONECT H29 1 C3 CONECT H30 1 O8 CONECT H31 1 C2 CONECT H32 1 O9 CONECT H33 1 C1 CONECT H34 1 C CONECT H35 1 C CONECT H36 1 O10 END HET LSE 66 HETNAM LSE 2-(trimethylsilyl)ethyl 4-O-beta-D-galactopyranosyl-6-S HETNAM 2 LSE e-methyl-6-seleno-beta-D-glucopyranoside FORMUL LSE C18 H36 O10 Se1 Si1 RESIDUE LSG 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 I8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N9 CONECT C6 3 C1 C5 F7 CONECT F7 1 C6 CONECT I8 1 C2 CONECT N9 3 C5 C10 HN9 CONECT C10 3 N9 N11 C14 CONECT N11 3 C10 C12 C22 CONECT C12 3 N11 C13 C23 CONECT C13 3 C12 C14 H13 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 O18 HN17 CONECT O18 2 N17 C19 CONECT C19 4 O18 C20 H19 H19A CONECT C20 4 C19 O21 H20 H20A CONECT O21 2 C20 HO21 CONECT C22 4 N11 H22 H22A H22B CONECT C23 3 C12 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 H25 H25A H25B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN9 1 N9 CONECT H13 1 C13 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO21 1 O21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET LSG 42 HETNAM LSG 5-acetyl-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxye HETNAM 2 LSG thoxy)-1-methyl-1H-pyrrole-3-carboxamide FORMUL LSG C16 H17 F1 I1 N3 O4 RESIDUE LSJ 56 CONECT C1 4 O2 C25 H1 H1A CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 C4 C10 C24 CONECT C10 3 C9 C11 C22 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N17 CONECT C16 3 C11 C15 H16 CONECT N17 3 C15 S18 HN17 CONECT S18 4 N17 O19 O20 C21 CONECT O19 1 S18 CONECT O20 1 S18 CONECT C21 4 S18 H21 H21A H21B CONECT C22 4 C10 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT C24 3 C9 C25 C29 CONECT C25 3 C1 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 O30 CONECT O30 2 C29 C31 CONECT C31 4 O30 H31 H31A H31B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET LSJ 56 HETNAM LSJ N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylide HETNAM 2 LSJ ne)propyl]phenyl}methanesulfonamide FORMUL LSJ C25 H25 N1 O4 S1 RESIDUE LSM 81 CONECT SE 2 C1 C1' CONECT C1 4 SE C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 H9 H9A C10 CONECT C1' 4 SE C2' O5' H1' CONECT C1B 4 O1B C2B O5B H1B CONECT O1B 2 C1B C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C4' 4 O1B C3' C5' H4' CONECT O4B 2 C4B HO4B CONECT C4B 4 C3B O4B C5B H4B CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C1B C5B CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT C6B 4 C5B O6B H6B H6BA CONECT O6B 2 C6B HO6B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1' 1 C1' CONECT H1B 1 C1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4B 1 O4B CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT HO6B 1 O6B CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 H12 H12A H12B CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET LSM 81 HETSYN LSM DODECYL-BETA-D-SELENOMALTOSIDE HETNAM LSM dodecyl 4-O-alpha-D-glucopyranosyl-1-seleno-beta-D-gluc HETNAM 2 LSM opyranoside FORMUL LSM C24 H46 O10 Se1 RESIDUE LSO 54 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG CE HDC1 HDC2 CONECT CE 4 CD NZ HEC1 HEC2 CONECT NZ 2 CE C4 CONECT C4 3 NZ C3 C5 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 H2 CONECT O1 1 C1 CONECT C5 4 C4 S6 H5C1 H5C2 CONECT S6 4 C5 O6 O5 C7 CONECT O6 1 S6 CONECT O5 1 S6 CONECT C7 4 S6 C8 H7C1 H7C2 CONECT C8 3 C7 O7 C9 CONECT O7 1 C8 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O3 O4 CONECT O3 1 C11 CONECT O4 2 C11 H4 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2 1 O2 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H4 1 O4 CONECT HXT 1 OXT END HET LSO 54 HETSYN LSO 2-AMINO-6-[3-CARBOXY-2-OXO-BUTANE-1-SULFONYLMETHYL-PROP HETSYN 2 LSO YLIDENEAMINO]-HEXANOIC ACID HETNAM LSO (Z)-N~6~-(3-CARBOXY-1-{[(4-CARBOXY-2-OXOBUTYL)SULFONYL] HETNAM 2 LSO METHYL}PROPYLIDENE)-L-LYSINE FORMUL LSO C16 H26 N2 O9 S1 RESIDUE LSP 33 CONECT N 4 C12 HN1 HN2 HN3 CONECT C12 4 N C11 H121 H122 CONECT C11 4 C12 O13 H111 H112 CONECT P 4 O12 O14 O11 O13 CONECT O12 1 P CONECT O14 2 P H14 CONECT O11 2 P C1 CONECT O13 2 C11 P CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 O21 C3 H2 CONECT O21 2 C2 H21 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT C31 3 O31 O32 C32 CONECT O32 1 C31 CONECT C32 4 C31 H321 H322 H323 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 O14 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H21 1 O21 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET LSP 33 HETSYN LSP 1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE HETNAM LSP (7S)-4,7-DIHYDROXY-10-OXO-3,5,9-TRIOXA-4-PHOSPHAUNDECAN HETNAM 2 LSP -1-AMINIUM 4-OXIDE FORMUL LSP C7 H17 N1 O7 P1 1+ RESIDUE LSR 39 CONECT CAF 4 CAE HAF HAFA H24 CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAA CAC CONECT CAA 4 CAD HAA HAAA HAAB CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAK HAB CONECT CAK 3 CAB CAJ CAL CONECT CAJ 3 CAK CAI CAN CONECT CAI 4 CAJ HAI HAIA HAIB CONECT CAN 4 CAJ CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAL HAP HAPA CONECT CAL 4 CAK CAP CAH CAM CONECT CAH 4 CAL HAH HAHA HAHB CONECT CAM 4 CAL HAM HAMA HAMB CONECT HAE 1 CAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT H24 1 CAF END HET LSR 39 HETNAM LSR 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl] HETNAM 2 LSR cyclohexene FORMUL LSR C15 H24 RESIDUE LSS 56 CONECT C1 3 O1 N2 CA CONECT N1 2 C2 C6 CONECT O1 1 C1 CONECT S1 4 N2 O5 O1A O2A CONECT C2 3 N1 N3 H2 CONECT N2 3 C1 S1 HN2 CONECT O2 2 C22 HO2 CONECT N3 2 C2 C4 CONECT O3 2 C23 HO3 CONECT C4 3 N3 C5 N9 CONECT N4 3 CA HN4 HN4A CONECT O4 2 C21 C24 CONECT C5 3 C4 C6 N7 CONECT O5 2 S1 C25 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT C7 4 C9 C10 C11 H7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C9 4 C7 CA H9 H9A CONECT N9 3 C4 C8 C21 CONECT CA 4 C1 N4 C9 HA CONECT C10 4 C7 H10 H10A H10B CONECT C11 4 C7 H11 H11A H11B CONECT O1A 1 S1 CONECT C21 4 O4 N9 C22 H21 CONECT C22 4 O2 C21 C23 H22 CONECT C23 4 O3 C22 C24 H23 CONECT C24 4 O4 C23 C25 H24 CONECT C25 4 O5 C24 H25 H25A CONECT O2A 1 S1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HA 1 CA CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 END HET LSS 56 HETSYN LSS 5-O-N-LEUCYL-SULFAMOYLADENOSINE HETNAM LSS 5'-O-(L-leucylsulfamoyl)adenosine FORMUL LSS C16 H25 N7 O7 S1 RESIDUE LSW 70 CONECT C 3 O CA OXT CONECT N 3 CA CBI HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAT HB HBA CONECT NAA 3 CAQ HNAA HNAB CONECT OAC 1 CBB CONECT OAD 1 CBC CONECT OAF 2 CBB HOAF CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAL HAH CONECT CAI 3 CAG CAM HAI CONECT CAJ 3 CAK CAN HAJ CONECT CAK 3 CAJ CAO HAK CONECT CAL 3 CAH CBD HAL CONECT CAM 3 CAI CBD HAM CONECT CAN 3 CAJ CBF HAN CONECT CAO 3 CAK CBG HAO CONECT CAP 3 CBE NXZ HAP CONECT CAQ 4 NAA CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAU HAS HASA CONECT CAT 4 CB CBD HAT HATA CONECT CAU 4 CAS CBI HAU HAUA CONECT CAW 4 CBE CBJ HAW HAWA CONECT NAX 3 CBC CBJ HNAX CONECT CBB 3 OAC OAF CBJ CONECT CBC 3 OAD NAX CBI CONECT CBD 3 CAL CAM CAT CONECT CBE 3 CAP CAW CBG CONECT CBF 3 CAN CBG NXZ CONECT CBG 3 CAO CBE CBF CONECT CBI 4 N CAU CBC HBI CONECT CBJ 4 CAW NAX CBB HBJ CONECT OXT 2 C HOXT CONECT NXZ 3 CAP CBF HNXZ CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HNAX 1 NAX CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HOXT 1 OXT CONECT HNXZ 1 NXZ END HET LSW 70 HETNAM LSW N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptoph HETNAM 2 LSW an FORMUL LSW C27 H34 N4 O5 RESIDUE LSX 38 CONECT C2 3 C3 C1 H1 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H2 CONECT C6 3 C5 C1 O19 CONECT C7 4 C3 C12 P8 H3 CONECT O9 2 P8 H4 CONECT C13 4 C14 C12 H5 H6 CONECT C14 3 C13 O15 N16 CONECT C17 4 N16 H7 H8 H9 CONECT O15 1 C14 CONECT N16 3 C14 C17 O18 CONECT O18 2 N16 H10 CONECT C12 4 C7 C13 H11 H12 CONECT P8 4 C7 O9 O11 O10 CONECT O11 2 P8 H13 CONECT O10 1 P8 CONECT C5 3 C4 C6 H14 CONECT C1 3 C2 C6 H15 CONECT O19 2 C6 C20 CONECT C20 4 O19 H16 H17 H18 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 O9 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 O18 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 O11 CONECT H14 1 C5 CONECT H15 1 C1 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C20 END HET LSX 38 HETNAM LSX [(1S)-4-[hydroxy(methyl)amino]-1-(4-methoxyphenyl)-4-ox HETNAM 2 LSX obutyl]phosphonic acid FORMUL LSX C12 H18 N1 O6 P1 RESIDUE LT1 21 CONECT C1 4 C2 CL1 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT CL1 1 C1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET LT1 21 HETNAM LT1 (3-chloropropyl)benzene FORMUL LT1 C9 H11 Cl1 RESIDUE LT2 19 CONECT CAF 4 NAG CAL HAF HAFA CONECT NAG 3 CAF CAH HNAG CONECT CAH 3 NAG CAD CAI CONECT CAD 3 CAH CAJ HAD CONECT CAJ 3 CAD OAA CAK CONECT OAA 1 CAJ CONECT CAK 3 CAJ OAB CAE CONECT OAB 1 CAK CONECT CAE 3 CAK CAI HAE CONECT CAI 3 CAH CAE CAL CONECT CAL 4 CAF CAI OAC HAL CONECT OAC 2 CAL HOAC CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAG 1 NAG CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAL 1 CAL CONECT HOAC 1 OAC END HET LT2 19 HETNAM LT2 (3S)-3-hydroxy-2,3-dihydro-1H-indole-5,6-dione FORMUL LT2 C8 H7 N1 O3 RESIDUE LT3 28 CONECT C1 4 C9 C2 C12 H1 CONECT N1 3 C12 HN1 HN1A CONECT C3 4 C2 C4 H3 H3A CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 H6 CONECT C9 3 C1 C10 C8 CONECT C2 4 C1 C3 H2 H2A CONECT C4 4 C3 C12 C10 H4 CONECT C12 4 C1 N1 C4 H12 CONECT C10 3 C5 C9 C4 CONECT C7 3 C6 C8 H7 CONECT C8 3 C9 C7 H8 CONECT C11 4 C5 F1 F3 F2 CONECT F1 1 C11 CONECT F3 1 C11 CONECT F2 1 C11 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H8 1 C8 END HET LT3 28 HETNAM LT3 (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-m HETNAM 2 LT3 ethanonaphthalen-9-amine FORMUL LT3 C12 H12 F3 N1 RESIDUE LT4 23 CONECT OAC 2 CAJ HOAC CONECT CAJ 3 OAC CAG CAI CONECT CAG 3 CAJ CAK HAG CONECT CAI 3 CAJ OAB CAE CONECT OAB 2 CAI HOAB CONECT CAE 3 CAI CAF HAE CONECT CAF 3 CAE CAK HAF CONECT CAK 3 CAG CAF CAL CONECT CAL 4 CAK OAD CAH HAL CONECT OAD 2 CAL HOAD CONECT CAH 4 CAL NAA HAH HAHA CONECT NAA 3 CAH HNAA HNAB CONECT HOAC 1 OAC CONECT HAG 1 CAG CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HOAD 1 OAD CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET LT4 23 HETSYN LT4 Noradrenaline HETNAM LT4 Norepinephrine FORMUL LT4 C8 H11 N1 O3 RESIDUE LT5 24 CONECT FAC 1 CAN CONECT CAN 4 FAC FAD FAE CAL CONECT FAD 1 CAN CONECT FAE 1 CAN CONECT CAL 3 CAN CAI CAH CONECT CAI 3 CAL CAK HAI CONECT CAH 3 CAL CAF HAH CONECT CAF 3 CAH CAG HAF CONECT CAG 3 CAF CAK HAG CONECT CAK 3 CAI CAG CAM CONECT CAM 4 CAK OAB CAJ HAM CONECT OAB 2 CAM HOAB CONECT CAJ 4 CAM NAA HAJ HAJA CONECT NAA 3 CAJ HNAA HNAB CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAM 1 CAM CONECT HOAB 1 OAB CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET LT5 24 HETSYN LT5 3-Trifluoromethyl phenylethanolamine HETNAM LT5 (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol FORMUL LT5 C9 H10 F3 N1 O1 RESIDUE LT6 59 CONECT C1 4 C2 H1 H1A H1B CONECT F1 1 C21 CONECT N1 3 C4 C5 C23 CONECT O1 2 C14 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C13 C15 HN2 CONECT O2 1 C15 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C16 C17 CONECT C4 4 N1 C3 H4 H4A CONECT O4 1 C23 CONECT C5 4 N1 H5 H5A H5B CONECT C6 3 C7 C11 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 C9 C13 H12 H12A CONECT C13 4 N2 C12 C14 H13 CONECT C14 4 O1 C13 H14 H14A CONECT C15 3 N2 O2 C16 CONECT C16 4 O3 C15 H16 H16A CONECT C17 3 O3 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 F1 C20 C22 CONECT C22 3 C17 C21 C23 CONECT C23 3 N1 O4 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET LT6 59 HETNAM LT6 2-(2-{[(1S)-1-benzyl-2-hydroxyethyl]amino}-2-oxoethoxy) HETNAM 2 LT6 -N-butyl-6-fluoro-N-methylbenzamide FORMUL LT6 C23 H29 F1 N2 O4 RESIDUE LTA 37 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT C 4 CA O C2 HC CONECT O 2 C HO CONECT C2 4 C C1 H21 H22 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C9 CONECT C9 4 O2 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HC 1 C CONECT HO 1 O CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET LTA 37 HETSYN LTA STATINE ANALOGUE HETNAM LTA 4,8-DIAMINO-3-HYDROXY-OCTANOIC ACID ETHYL ESTER FORMUL LTA C10 H22 N2 O3 RESIDUE LTB 56 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H2 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 O3 C6 H5 CONECT O3 2 C5 H3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 O12 C13 H12 CONECT C20 4 C19 H201 H202 H203 CONECT O12 2 C12 HA CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 4 C12 C14 H131 H132 CONECT H2 1 O2 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H5 1 C5 CONECT H3 1 O3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HA 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET LTB 56 HETNAM LTB LEUKOTRIENE B4 FORMUL LTB C20 H32 O4 RESIDUE LTC 124 CONECT C1 4 O1 C2 C7 H1 CONECT O1 2 C1 C5 CONECT C2 4 C1 C3 O4 H2 CONECT O2 2 C3 C45 CONECT C3 4 C2 O2 C4 H3 CONECT O3 2 C4 HO3 CONECT C4 4 C3 O3 C5 H4 CONECT O4 2 C2 HO4 CONECT C5 4 O1 C4 O11 H5 CONECT O5 2 C7 HO5 CONECT C7 4 C1 O5 H7 H7A CONECT O9 1 C25 CONECT O10 2 C25 C26 CONECT C11 4 C12 H11 H11A H11B CONECT O11 2 C5 C27 CONECT C12 4 C11 C13 H12 H12A CONECT O12 2 C28 C29 CONECT C13 4 C12 C14 H13 H13A CONECT O13 1 C29 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 3 O9 O10 C24 CONECT C26 4 O10 C27 C28 H26 CONECT C27 4 O11 C26 H27 H27A CONECT C28 4 O12 C26 H28 H28A CONECT C29 3 O12 O13 C30 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 H35 H35A H35B CONECT C41 4 O41 C42 C47 H41 CONECT O41 2 C41 C45 CONECT C42 4 C41 N42 C43 H42 CONECT N42 3 C42 HN42 HN4A CONECT O42 2 C43 HO42 CONECT C43 4 C42 O42 C44 H43 CONECT C44 4 C43 N44 C45 H44 CONECT N44 3 C44 C48 HN44 CONECT C45 4 O2 O41 C44 H45 CONECT C47 4 C41 H47 H47A H47B CONECT C48 3 N44 O48 C49 CONECT O48 1 C48 CONECT C49 4 C48 H49 H49A H49B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HN42 1 N42 CONECT HN4A 1 N42 CONECT HO42 1 O42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT HN44 1 N44 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 END HET LTC 124 HETSYN LTC Lipoteichoic acid HETNAM LTC (2S)-1-({3-O-[2-(acetylamino)-4-amino-2,4,6-trideoxy-be HETNAM 2 LTC ta-D-galactopyranosyl]-alpha-D-glucopyranosyl}oxy)-3-(h HETNAM 3 LTC eptanoyloxy)propan-2-yl (7Z)-pentadec-7-enoate FORMUL LTC C39 H70 N2 O13 RESIDUE LTF 42 CONECT CAO 4 CAN H1 H2 H3 CONECT CAN 4 CAO CAK H4 H5 CONECT CAK 4 CAN CAJ H6 H7 CONECT CAJ 3 CAK CAI CAM CONECT CAI 3 CAJ CAG H8 CONECT CAM 3 CAJ OAV CAL CONECT OAV 2 CAM CAP CONECT CAP 4 OAV H9 H10 H11 CONECT CAL 3 CAM OAU CAH CONECT OAU 2 CAL CAQ CONECT CAQ 4 OAU H12 H13 H14 CONECT CAH 3 CAL CAG H15 CONECT CAG 3 CAI CAH CAF CONECT CAF 3 CAG N OAR CONECT N 2 CAF CA CONECT OAR 2 CAF CB CONECT CB 4 OAR CA H19 H20 CONECT CA 4 N CB C H21 CONECT C 3 CA O NAB CONECT O 1 C CONECT NAB 3 C OAS H22 CONECT OAS 2 NAB H23 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAO CONECT H4 1 CAN CONECT H5 1 CAN CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAI CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAQ CONECT H15 1 CAH CONECT H19 1 CB CONECT H20 1 CB CONECT H21 1 CA CONECT H22 1 NAB CONECT H23 1 OAS END HET LTF 42 HETNAM LTF (4R)-2-(3,4-dimethoxy-5-propylphenyl)-N-hydroxy-4,5-dih HETNAM 2 LTF ydro-1,3-oxazole-4-carboxamide FORMUL LTF C15 H20 N2 O5 RESIDUE LTG 24 CONECT C5 4 C4 O5 C6 H1 CONECT C4 4 C5 O4 C3 H2 CONECT O4 2 C4 H3 CONECT C3 4 C4 O3 C2 H4 CONECT O3 2 C3 H5 CONECT O2 1 C2 CONECT C2 3 C3 O2 C1 CONECT O5 2 C5 H6 CONECT C1 4 C2 O1 H7 H8 CONECT O1 2 C1 H9 CONECT C6 4 C5 O6 H10 H11 CONECT O6 2 C6 H12 CONECT H1 1 C5 CONECT H2 1 C4 CONECT H3 1 O4 CONECT H4 1 C3 CONECT H5 1 O3 CONECT H6 1 O5 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 O1 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 O6 END HET LTG 24 HETNAM LTG L-tagatose FORMUL LTG C6 H12 O6 RESIDUE LTH 17 CONECT O1 2 C1 H1 CONECT C1 3 O1 O C2 CONECT O 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H3 CONECT C3 4 C2 O3 C4 H4 CONECT O3 2 C3 H5 CONECT C4 4 C3 O4 H6 H7 CONECT O4 2 C4 H8 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 O2 CONECT H4 1 C3 CONECT H5 1 O3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 O4 END HET LTH 17 HETSYN LTH L-Threonic acid HETNAM LTH (2R,3S)-2,3,4-trihydroxybutanoic acid FORMUL LTH C4 H8 O5 RESIDUE LTI 42 CONECT C22 3 C21 C23 H22 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C18 H23 CONECT C20 3 C21 C19 H20 CONECT C5 3 C1 C4 C10 CONECT C18 3 C23 C19 C17 CONECT C19 3 C20 C18 C13 CONECT C1 3 C5 N2 S24 CONECT C4 3 C5 N6 S3 CONECT C10 3 C5 N12 O11 CONECT C7 3 N9 N6 O8 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C19 C14 S24 H13 CONECT N2 3 C1 S3 H2 CONECT N12 3 C10 H121 H122 CONECT N9 3 C7 H91N H92N CONECT N6 2 C4 C7 CONECT O11 1 C10 CONECT O8 1 C7 CONECT S3 2 C4 N2 CONECT S24 2 C1 C13 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H13 1 C13 CONECT H2 1 N2 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H91N 1 N9 CONECT H92N 1 N9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 END HET LTI 42 HETNAM LTI (5Z)-5-(carbamoylimino)-3-[(5R)-6,7,8,9-tetrahydro-5H-b HETNAM 2 LTI enzo[7]annulen-5-ylsulfanyl]-2,5-dihydroisothiazole-4-c HETNAM 3 LTI arboxamide FORMUL LTI C16 H18 N4 O2 S2 RESIDUE LTL 26 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 4 C1 C6 O21 C22 CONECT C6 4 C2 C7 HC61 HC62 CONECT C7 4 C6 C10 HC71 HC72 CONECT C10 3 C7 C13 O20 CONECT C13 4 C10 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O20 1 C10 CONECT O21 2 C2 H21 CONECT C22 4 C2 H221 H222 H223 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H21 1 O21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET LTL 26 HETNAM LTL 6-HYDROXY-6-METHYL-HEPTAN-3-ONE FORMUL LTL C8 H16 O2 RESIDUE LTM 29 CONECT O7 1 C7 CONECT C7 3 O7 C8 N2 CONECT C8 4 C7 H81C H82C H83C CONECT N2 3 C7 C2 H2 CONECT C2 4 N2 C3 C1 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT N5 3 C5 C1 HD CONECT C1 3 C2 N5 O1 CONECT O1 1 C1 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H2 1 N2 CONECT HA 1 C2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HD 1 N5 CONECT H6 1 O6 END HET LTM 29 HETNAM LTM N-ACETYL GLUCONOLACTAM FORMUL LTM C8 H14 N2 O5 RESIDUE LTN 28 CONECT NH3 3 CA HH31 HH32 CONECT CA 4 NH3 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT C 3 CA O N CONECT O 1 C CONECT N 3 C HN1 HN2 CONECT HH31 1 NH3 CONECT HH32 1 NH3 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HE3 1 CE3 CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HN1 1 N CONECT HN2 1 N END HET LTN 28 HETNAM LTN L-TRYPTOPHANAMIDE FORMUL LTN C11 H13 N3 O1 RESIDUE LTP 39 CONECT OAE 2 PAF H1 CONECT PAF 4 OAE OAG OBB OAH CONECT OAG 2 PAF H2 CONECT OBB 1 PAF CONECT OAH 2 PAF PAI CONECT PAI 4 OAH OAJ OAK OAL CONECT OAJ 1 PAI CONECT OAK 2 PAI H3 CONECT OAL 2 PAI CAM CONECT CAM 4 OAL CAN H4 H5 CONECT CAN 4 CAM OAO CAP H6 CONECT OAO 2 CAN CAR CONECT CAP 4 CAN O12 CAQ H7 CONECT O12 2 CAP H8 CONECT CAQ 4 CAP CAR H9 H10 CONECT CAR 4 OAO CAQ N1 H11 CONECT N1 3 CAR C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C6 3 N1 C5 H12 CONECT C5 3 C6 C4 H13 CONECT C4 3 C5 NAX N3 CONECT NAX 3 C4 H14 H15 CONECT N3 2 C2 C4 CONECT H1 1 OAE CONECT H2 1 OAG CONECT H3 1 OAK CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAN CONECT H7 1 CAP CONECT H8 1 O12 CONECT H9 1 CAQ CONECT H10 1 CAQ CONECT H11 1 CAR CONECT H12 1 C6 CONECT H13 1 C5 CONECT H14 1 NAX CONECT H15 1 NAX END HET LTP 39 HETNAM LTP 4-amino-1-{2-deoxy-5-O-[(R)-hydroxy(phosphonooxy)phosph HETNAM 2 LTP oryl]-beta-L-erythro-pentofuranosyl}pyrimidin-2(1H)-one FORMUL LTP C9 H15 N3 O10 P2 RESIDUE LTR 27 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET LTR 27 HETNAM LTR L-TRYPTOPHAN FORMUL LTR C11 H12 N2 O2 RESIDUE LTS 49 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 S7 CONECT C6 3 C5 C1 H6 CONECT C10 3 C15 S7 C11 CONECT C13 3 C12 C14 C16 CONECT C15 3 C10 C14 H15 CONECT C20 2 N19 N21 CONECT C24 3 C23 C25 H24 CONECT C28 3 C23 C27 H28 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 O29 CONECT S7 4 C5 C10 O8 O9 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H14 CONECT C16 4 C13 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 N19 N22 CONECT N19 2 C20 C18 CONECT N21 1 C20 CONECT N22 3 C18 C23 HN22 CONECT C23 3 C24 C28 N22 CONECT C25 3 C24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 C28 N26 H27 CONECT O29 2 C3 C30 CONECT C30 4 O29 F31 F32 F33 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H27 1 C27 END HET LTS 49 HETNAM LTS 2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)pheny HETNAM 2 LTS l]sulfonyl}benzyl)guanidine FORMUL LTS C21 H16 F3 N5 O3 S1 RESIDUE LTT 26 CONECT O1 1 C1 CONECT C1 3 O1 N2 N1 CONECT N2 2 C1 C3 CONECT C3 3 N2 N3 C5 CONECT N3 3 C3 HN31 HN32 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 N1 H7 CONECT N1 3 C1 C7 C4 CONECT C4 4 N1 O3 C6 H4 CONECT O3 2 C4 C2 CONECT C2 4 O3 C8 O2 H2 CONECT C8 4 C2 O4 H81 H82 CONECT O4 2 C8 HO4 CONECT O2 2 C2 C6 CONECT C6 4 C4 O2 H61 H62 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO4 1 O4 CONECT H61 1 C6 CONECT H62 1 C6 END HET LTT 26 HETSYN LTT (-)-L-2',3'-DIDEOXY-3'-OXACYTIDINE; TROXACITABINE; TROX HETSYN 2 LTT ATYL HETNAM LTT 4-AMINO-1-[(2S,4S)-2-(HYDROXYMETHYL)-1,3-DIOXOLAN-4-YL] HETNAM 2 LTT PYRIMIDIN-2(1H)-ONE FORMUL LTT C8 H11 N3 O4 RESIDUE LTZ 90 CONECT CL2 1 C30 CONECT C30 3 CL2 C29 C31 CONECT C29 3 C30 C28 H1 CONECT C28 3 C29 C27 H2 CONECT C31 3 C30 C32 H3 CONECT C32 3 C31 C27 H4 CONECT C27 3 C28 C32 C19 CONECT C19 4 C27 C33 C20 N5 CONECT C33 4 C19 H5 H6 H7 CONECT C20 4 C19 C21 N4 H8 CONECT C21 3 C20 C26 C22 CONECT C26 3 C21 C25 H9 CONECT C25 3 C26 C24 H10 CONECT C24 3 C25 CL1 C23 CONECT CL1 1 C24 CONECT C23 3 C24 C22 H11 CONECT C22 3 C21 C23 H12 CONECT N4 3 C20 C17 C18 CONECT C17 3 N4 C34 C16 CONECT C34 4 C17 C36 C35 H13 CONECT C36 4 C34 H14 H15 H16 CONECT C35 4 C34 H17 H18 H19 CONECT N5 2 C19 C18 CONECT C18 3 N4 N5 S CONECT S 2 C18 C16 CONECT C16 3 C17 S C15 CONECT C15 3 C16 O3 N1 CONECT O3 1 C15 CONECT N1 3 C15 C6 C1 CONECT C6 4 N1 C5 C7 H21 CONECT C5 4 C6 C4 H22 H20 CONECT C4 4 C5 C1 H23 H43 CONECT C1 4 N1 C4 C2 H24 CONECT C2 4 C1 C3 H25 H26 CONECT C3 4 C2 H27 H28 H29 CONECT C7 3 C6 O1 N2 CONECT O1 1 C7 CONECT N2 3 C7 C11 C8 CONECT C11 4 N2 C10 H30 H31 CONECT C10 4 C11 C12 N3 H32 CONECT C12 4 C10 H33 H34 H35 CONECT N3 3 C10 C13 C9 CONECT C13 3 N3 C14 O2 CONECT C14 4 C13 H36 H37 H38 CONECT O2 1 C13 CONECT C9 4 N3 C8 H39 H40 CONECT C8 4 N2 C9 H41 H42 CONECT H1 1 C29 CONECT H2 1 C28 CONECT H3 1 C31 CONECT H4 1 C32 CONECT H5 1 C33 CONECT H6 1 C33 CONECT H7 1 C33 CONECT H8 1 C20 CONECT H9 1 C26 CONECT H10 1 C25 CONECT H11 1 C23 CONECT H12 1 C22 CONECT H13 1 C34 CONECT H14 1 C36 CONECT H15 1 C36 CONECT H16 1 C36 CONECT H17 1 C35 CONECT H18 1 C35 CONECT H19 1 C35 CONECT H21 1 C6 CONECT H22 1 C5 CONECT H23 1 C4 CONECT H24 1 C1 CONECT H25 1 C2 CONECT H26 1 C2 CONECT H27 1 C3 CONECT H28 1 C3 CONECT H29 1 C3 CONECT H30 1 C11 CONECT H31 1 C11 CONECT H32 1 C10 CONECT H33 1 C12 CONECT H34 1 C12 CONECT H35 1 C12 CONECT H36 1 C14 CONECT H37 1 C14 CONECT H38 1 C14 CONECT H39 1 C9 CONECT H40 1 C9 CONECT H41 1 C8 CONECT H42 1 C8 CONECT H20 1 C5 CONECT H43 1 C4 END HET LTZ 90 HETNAM LTZ (5R,6S)-2-[((2S,5R)-2-{[(3R)-4-acetyl-3-methylpiperazin HETNAM 2 LTZ -1-yl]carbonyl}-5-ethylpyrrolidin-1-yl)carbonyl]-5,6-bi HETNAM 3 LTZ s(4-chlorophenyl)-3-isopropyl-6-methyl-5,6-dihydroimida HETNAM 4 LTZ zo[2,1-b][1,3]thiazole FORMUL LTZ C36 H43 Cl2 N5 O3 S1 RESIDUE LU 1 END HET LU 1 HETSYN LU LU HETNAM LU LUTETIUM (III) ION FORMUL LU Lu1 3+ RESIDUE LU1 61 CONECT O14 1 C6 CONECT C6 3 O14 C2 N16 CONECT C2 3 C6 C3 C4 CONECT C3 3 C2 O20 C9 CONECT O20 2 C3 HO20 CONECT C9 3 C3 O21 C10 CONECT O21 2 C9 HO21 CONECT C10 3 C9 C7 H10 CONECT C4 3 C2 C7 H4 CONECT C7 3 C10 C4 C13 CONECT C13 3 C7 C17 C18 CONECT C17 3 C13 C24 H17 CONECT C24 3 C17 C23 H24 CONECT C18 3 C13 C25 H18 CONECT C25 3 C18 C23 H25 CONECT C23 3 C24 C25 F26 CONECT F26 1 C23 CONECT N16 3 C6 C27 HN16 CONECT C27 4 N16 C19 H27 H27A CONECT C19 3 C27 C15 H19 CONECT C15 3 C19 C12 H15 CONECT C12 4 C15 C11 O5 H12 CONECT C11 4 C12 C8 H11 H11A CONECT C8 4 C11 O22 C1 H8 CONECT O22 2 C8 HO22 CONECT C1 4 C8 O5 N28 H1 CONECT O5 2 C12 C1 CONECT N28 3 C1 C29 C32 CONECT C29 3 N28 C30 N33 CONECT C30 3 C29 N31 C34 CONECT N31 2 C30 C32 CONECT C32 3 N28 N31 H32 CONECT N33 2 C29 C36 CONECT C36 3 N33 N35 H36 CONECT N35 2 C36 C34 CONECT C34 3 C30 N35 C37 CONECT C37 4 C34 H37 H37A H37B CONECT HO20 1 O20 CONECT HO21 1 O21 CONECT H10 1 C10 CONECT H4 1 C4 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H18 1 C18 CONECT H25 1 C25 CONECT HN16 1 N16 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H8 1 C8 CONECT HO22 1 O22 CONECT H1 1 C1 CONECT H32 1 C32 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 END HET LU1 61 HETNAM LU1 4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy HETNAM 2 LU1 -5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2- HETNAM 3 LU1 en-1-yl}biphenyl-3-carboxamide FORMUL LU1 C26 H24 F1 N5 O5 RESIDUE LU2 31 CONECT C1 3 C2 C6 H1 CONECT O1 2 C2 HO1 CONECT C2 3 C1 O1 C3 CONECT O2 2 C4 HO2 CONECT C3 3 C2 C4 H3 CONECT O3 1 C7 CONECT C4 3 O2 C3 C5 CONECT O4 2 C6 C9 CONECT C5 3 C4 C6 C7 CONECT O5 2 C12 HO5 CONECT C6 3 C1 O4 C5 CONECT O6 2 C13 HO6 CONECT C7 3 O3 C5 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 O4 C8 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 O5 C11 C13 CONECT C13 3 O6 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 END HET LU2 31 HETSYN LU2 Luteolin HETNAM LU2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one FORMUL LU2 C15 H10 O6 RESIDUE LUF 66 CONECT C4 4 C5 C2 H1 H2 CONECT C5 4 C4 C6 H3 H4 CONECT C6 3 C5 C3 C11 CONECT C7 4 C10 C3 H6 H7 CONECT C8 4 C1 H8 H9 H10 CONECT C10 4 C7 C12 H11 H12 CONECT C13 3 C15 C12 H13 CONECT C15 4 C13 C16 H14 H15 CONECT C17 3 C21 C19 C16 CONECT C20 4 C22 C18 H16 H17 CONECT C21 4 C17 H18 H19 H20 CONECT C22 3 C20 C24 C23 CONECT C24 3 C22 C25 H22 CONECT O3 1 C25 CONECT C25 3 C24 O3 O1 CONECT O1 2 C25 C23 CONECT C23 4 C22 O1 O2 H24 CONECT O2 2 C23 H25 CONECT C18 4 C20 C19 H26 H27 CONECT C19 3 C17 C18 H28 CONECT C16 4 C15 C17 H29 H30 CONECT C12 3 C10 C13 C14 CONECT C14 4 C12 H31 H32 H33 CONECT C3 3 C6 C7 C1 CONECT C1 4 C8 C3 C9 C2 CONECT C9 4 C1 H35 H36 H37 CONECT C11 4 C6 H38 H39 H40 CONECT C2 4 C4 C1 H41 H42 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H22 1 C24 CONECT H24 1 C23 CONECT H25 1 O2 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C19 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C14 CONECT H32 1 C14 CONECT H33 1 C14 CONECT H35 1 C9 CONECT H36 1 C9 CONECT H37 1 C9 CONECT H38 1 C11 CONECT H39 1 C11 CONECT H40 1 C11 CONECT H41 1 C2 CONECT H42 1 C2 END HET LUF 66 HETSYN LUF Luffariellolide HETNAM LUF (5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohe HETNAM 2 LUF x-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-on HETNAM 3 LUF e FORMUL LUF C25 H38 O3 RESIDUE LUG 39 CONECT F2 1 C11 CONECT C11 3 F2 C12 C10 CONECT C12 3 C11 F1 C7 CONECT F1 1 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C13 C7 CONECT C13 3 C8 N2 O1 CONECT N2 2 C13 N3 CONECT N3 2 N2 C14 CONECT C14 3 N3 N4 O1 CONECT N4 3 C14 C15 HN4 CONECT C15 4 N4 C16 H15 H15A CONECT C16 4 C15 N5 H16 H16A CONECT N5 3 C16 HN5 HN5A CONECT O1 2 C13 C14 CONECT C7 3 C12 C8 N1 CONECT N1 3 C7 C3 HN1 CONECT C3 3 N1 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 I1 C1 CONECT I1 1 C6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 F3 CONECT F3 1 C2 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HN4 1 N4 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 END HET LUG 39 HETNAM LUG N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phen HETNAM 2 LUG yl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine FORMUL LUG C16 H13 F3 I1 N5 O1 RESIDUE LUI 53 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 O24 CONECT C6 3 C5 C1 H6 CONECT C7 3 N8 O23 C2 CONECT C10 3 C3 C9 C11 CONECT C13 3 C14 C12 H13 CONECT C15 3 C16 C14 H15 CONECT C17 4 C9 N18 H17 H17A CONECT C20 4 C21 C22 C19 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 H22 H22A H22B CONECT C26 3 O28 N27 C25 CONECT O28 1 C26 CONECT N27 3 C26 HN27 HN2A CONECT C25 4 C26 O24 H25 H25A CONECT O24 2 C5 C25 CONECT C1 3 C6 C2 H1 CONECT C3 3 C4 C10 C2 CONECT C9 3 C10 C17 N8 CONECT N18 3 C17 HN18 HN1A CONECT N8 3 C7 C9 C19 CONECT C19 4 C20 N8 H19 H19A CONECT O23 1 C7 CONECT C2 3 C7 C1 C3 CONECT C11 3 C10 C16 C12 CONECT C16 3 C15 C11 H16 CONECT C14 3 C13 C15 H14 CONECT C12 3 C13 C11 H12 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H1 1 C1 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H12 1 C12 END HET LUI 53 HETSYN LUI TAK-285 HETNAM LUI 2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-1 HETNAM 2 LUI ,2-dihydroisoquinolin-6-yl]oxy}acetamide FORMUL LUI C22 H25 N3 O3 RESIDUE LUM 28 CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 O2 N3 CONECT C10 3 N1 C4A N10 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C10 C4 N5 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 HC6 CONECT C9A 3 C5A C9 N10 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H7M1 H7M2 H7M3 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H8M1 H8M2 H8M3 CONECT C9 3 C9A C8 HC9 CONECT N10 2 C10 C9A CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HC6 1 C6 CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT HC9 1 C9 END HET LUM 28 HETSYN LUM 7,8-DIMETHYLALLOXAZINE; 6,7-DIMETHYLALLOXAZINE HETNAM LUM LUMICHROME FORMUL LUM C12 H10 N4 O2 RESIDUE LUN 58 CONECT C1 4 C2 C3 C4 C5 CONECT C2 3 C1 C6 C7 CONECT C3 4 C1 N8 H3 H3A CONECT C4 4 C1 N9 H4 H4A CONECT C5 4 C1 C10 H5 H5A CONECT C6 3 C2 N8 C11 CONECT C7 3 C2 C12 H7 CONECT N8 3 C3 C6 C13 CONECT N9 3 C4 C10 C14 CONECT C10 4 C5 N9 H10 H10A CONECT C11 3 C6 C15 H11 CONECT C12 3 C7 C15 H12 CONECT C13 3 N8 C16 O17 CONECT C14 4 N9 C18 C19 H14 CONECT C15 3 C11 C12 H15 CONECT C16 3 C13 C20 N21 CONECT O17 1 C13 CONECT C18 4 C14 C22 H18 H18A CONECT C19 4 C14 N23 H19 H19A CONECT C20 3 C16 C24 H20 CONECT N21 3 C16 C25 HN21 CONECT C22 4 C18 C26 H22 H22A CONECT N23 3 C19 C26 HN23 CONECT C24 3 C20 C25 C27 CONECT C25 3 N21 C24 C28 CONECT C26 4 C22 N23 H26 H26A CONECT C27 3 C24 C29 H27 CONECT C28 3 C25 C30 H28 CONECT C29 3 C27 C30 F31 CONECT C30 3 C28 C29 H30 CONECT F31 1 C29 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN23 1 N23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT HN21 1 N21 END HET LUN 58 HETNAM LUN (5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]s HETNAM 2 LUN piro[indole-3,3'-pyrrolidin]-1(2H)-yl]methanone FORMUL LUN C25 H27 F1 N4 O1 RESIDUE LUO 53 CONECT CL1 4 C2 H1 H2 H3 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C11 N9 CONECT C11 3 N8 N13 C12 CONECT N13 2 C11 C14 CONECT N9 2 N8 C10 CONECT C10 3 N9 C12 H8 CONECT C12 3 C11 C10 C16 CONECT C16 3 C12 O17 N15 CONECT O17 1 C16 CONECT N15 3 C16 C14 H9 CONECT C14 3 N13 N15 N18 CONECT N18 3 C14 C19 H10 CONECT C19 4 N18 C20 C21 H11 CONECT C20 4 C19 H12 H13 H14 CONECT C21 3 C19 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 H15 CONECT C24 3 N23 C29 C25 CONECT C29 3 C24 C28 H16 CONECT C28 3 C29 C27 H17 CONECT C27 3 C28 O30 C26 CONECT O30 2 C27 C31 CONECT C31 4 O30 H18 H19 H20 CONECT C26 3 C27 C25 H21 CONECT C25 3 C24 C26 H22 CONECT H1 1 CL1 CONECT H2 1 CL1 CONECT H3 1 CL1 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C10 CONECT H9 1 N15 CONECT H10 1 N18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 N23 CONECT H16 1 C29 CONECT H17 1 C28 CONECT H18 1 C31 CONECT H19 1 C31 CONECT H20 1 C31 CONECT H21 1 C26 CONECT H22 1 C25 END HET LUO 53 HETNAM LUO N-(4-methoxyphenyl)-N~2~-[1-(2-methylphenyl)-4-oxo-4,5- HETNAM 2 LUO dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-L-alaninamide FORMUL LUO C22 H22 N6 O3 RESIDUE LUR 33 CONECT OAB 1 CAN CONECT CAN 3 OAB OAC CAL CONECT OAC 2 CAN H1 CONECT CAL 4 CAN CAR H2 H3 CONECT CAR 3 CAL CAK CAS CONECT CAK 3 CAR CAO H4 CONECT CAO 3 CAK CAA CAI CONECT CAA 4 CAO H5 H6 H7 CONECT CAI 3 CAO CAJ H8 CONECT CAJ 3 CAI CAS H9 CONECT CAS 3 CAR CAJ NAM CONECT NAM 3 CAS CAT H10 CONECT CAT 3 NAM CAQ CAP CONECT CAQ 3 CAT CLE CAH CONECT CLE 1 CAQ CONECT CAH 3 CAQ CAF H14 CONECT CAF 3 CAH CAG H15 CONECT CAG 3 CAF CAP H16 CONECT CAP 3 CAT CAG FAD CONECT FAD 1 CAP CONECT H1 1 OAC CONECT H2 1 CAL CONECT H3 1 CAL CONECT H4 1 CAK CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 NAM CONECT H14 1 CAH CONECT H15 1 CAF CONECT H16 1 CAG END HET LUR 33 HETSYN LUR Lumiracoxib HETNAM LUR {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acet HETNAM 2 LUR ic acid FORMUL LUR C15 H13 Cl1 F1 N1 O2 RESIDUE LUT 98 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C35 H15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O3 2 C3 HO3 CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 O23 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C38 CONECT C26 4 C21 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C39 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C40 CONECT C34 3 C33 C35 H34 CONECT C35 3 C15 C34 H35 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C38 4 C25 H381 H382 H383 CONECT C39 4 C29 H391 H392 H393 CONECT C40 4 C33 H401 H402 H403 CONECT O23 2 C23 H1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO3 1 O3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H1 1 O23 END HET LUT 98 HETSYN LUT (3R,3'R)-BETA,BETA-CAROTENE-3,3'-DIOL, LUTEIN HETNAM LUT (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTEN HETNAM 2 LUT E-3,3'-DIOL FORMUL LUT C40 H56 O2 RESIDUE LUV 73 CONECT O2 1 C30 CONECT C30 3 O2 N3 N2 CONECT N3 3 C30 C H3 CONECT C 4 N3 C29 C1 H CONECT N2 3 C30 C29 H2 CONECT C29 4 C N2 C2 H29 CONECT C2 4 C29 S C3 HA CONECT S 2 C2 C1 CONECT C1 4 C S H11C H12C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 3 C6 O N CONECT O 1 C7 CONECT N 3 C7 C8 HB CONECT C8 4 N C9 H81C H82C CONECT C9 4 C8 N1 H91C H92C CONECT N1 3 C9 C10 H1 CONECT C10 3 N1 O1 C11 CONECT O1 1 C10 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C17 C15 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 C23 CONECT C23 3 C12 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C23 C25 H24 CONECT H3 1 N3 CONECT H2 1 N2 CONECT H 1 C CONECT H29 1 C29 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HA 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HB 1 N CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H1 1 N1 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H28 1 C28 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 END HET LUV 73 HETNAM LUV (3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazoli HETNAM 2 LUV din-4-yl]-N-{2-[(2,6- diphenylphenyl)formamido]ethyl}pe HETNAM 3 LUV ntanamide FORMUL LUV C31 H34 N4 O3 S1 RESIDUE LUX 114 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 C19 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C20 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C35 H151 H152 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H18 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O3 2 C3 HA CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 O23 H23 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 C38 CONECT C26 4 C21 C25 C27 H26 CONECT C27 4 C26 C28 H27 H271 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C39 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 C40 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C15 C34 H351 H352 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C38 4 C25 H381 H382 H383 CONECT C39 4 C29 H391 H392 H393 CONECT C40 4 C33 H401 H402 H403 CONECT O23 2 C23 HB CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HA 1 O3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HB 1 O23 END HET LUX 114 HETNAM LUX (3R,3'R,6'S,9R,9'R,13R,13'S)-4',5'-DIDEHYDRO-5',6',7',8 HETNAM 2 LUX ',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-OCTADE HETNAM 3 LUX CAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL FORMUL LUX C40 H72 O2 RESIDUE LUZ 16 CONECT N1 3 C2 C10 HN1 CONECT C2 3 N1 O2 N3 CONECT C10 3 N1 C4A N10 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C10 C4 N5 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C9A H5A CONECT C9A 3 C5A N10 H9A CONECT N10 2 C10 C9A CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H5A 1 C5A CONECT H9A 1 C9A END HET LUZ 16 HETSYN LUZ Lumazine, 2,4-dihydroxypteridine, 2,4-pteridinediol HETNAM LUZ pteridine-2,4(1H,3H)-dione FORMUL LUZ C6 H4 N4 O2 RESIDUE LVA 68 CONECT O1 2 C10 HO1 CONECT O2 2 C13 HO2 CONECT O3 1 C10 CONECT O8 2 C7 HO8 CONECT O4 2 C15 C24 CONECT C5 3 C6 C8 H5 CONECT C6 3 C5 C9 C14 CONECT C7 4 O8 C16 C17 H7 CONECT C8 3 C5 C11 H8 CONECT C9 4 C6 C12 C15 H9 CONECT C10 3 O1 O3 C21 CONECT C11 4 C8 C12 C20 H11 CONECT C12 4 C9 C11 C18 H12 CONECT C13 4 O2 C17 C21 H13 CONECT C14 3 C6 C22 H14 CONECT C15 4 O4 C9 C19 H15 CONECT C16 4 C7 C18 H161 H162 CONECT C17 4 C7 C13 H171 H172 CONECT C18 4 C12 C16 H181 H182 CONECT C19 4 C15 C22 H191 H192 CONECT C20 4 C11 H201 H202 H203 CONECT C21 4 C10 C13 H211 H212 CONECT C22 4 C14 C19 C23 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 O4 C25 O26 CONECT C25 4 C24 C27 C28 H25 CONECT O26 1 C24 CONECT C27 4 C25 C29 H271 H272 CONECT C28 4 C25 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO8 1 O8 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET LVA 68 HETNAM LVA (3R,5R)-7-((1R,2R,6S,8R,8AS)-2,6-DIMETHYL-8-{[(2R)-2-ME HETNAM 2 LVA THYLBUTANOYL]OXY}-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL HETNAM 3 LVA )-3,5-DIHYDROXYHEPTANOIC ACID FORMUL LVA C24 H38 O6 RESIDUE LVG 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 3 CA CG1 HB CONECT OXT 2 C HXT CONECT CG1 3 CB HG11 HG12 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HXT 1 OXT CONECT HG11 1 CG1 CONECT HG12 1 CG1 END HET LVG 14 HETSYN LVG (2S)-2-AMINO-3-BUTENOIC ACID, (2S)-2-AMINOBUT-3-ENOIC A HETSYN 2 LVG CID HETNAM LVG L-VINYLGLYCINE FORMUL LVG C4 H7 N1 O2 RESIDUE LVJ 73 CONECT O3 1 C22 CONECT C22 3 O3 C23 N4 CONECT C23 4 C22 C26 C25 C24 CONECT C26 4 C23 H261 H262 H263 CONECT C25 4 C23 H251 H252 H253 CONECT C24 4 C23 H241 H242 H243 CONECT N4 3 C22 C21 H4 CONECT C21 4 N4 C19 H211 H212 CONECT C19 3 C21 C18 C20 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 CL C15 CONECT CL 1 C16 CONECT C20 3 C19 CL1 C15 CONECT CL1 1 C20 CONECT C15 3 C16 C20 N3 CONECT N3 3 C15 C1 H3 CONECT C1 3 N3 N1 N CONECT N1 2 C1 C2 CONECT C2 3 N1 C11 C3 CONECT C11 3 C2 N C10 CONECT N 3 C1 C11 C CONECT C 4 N HC1 HC2 HC3 CONECT C10 3 C11 C5 H10 CONECT C5 3 C10 O C4 CONECT O 2 C5 C6 CONECT C6 4 O C7 H61C H62C CONECT C7 4 C6 O1 C9 C8 CONECT O1 2 C7 H1 CONECT C9 4 C7 H91C H92C H93C CONECT C8 4 C7 H81C H82C H83C CONECT C4 3 C5 C3 C12 CONECT C3 3 C2 C4 HA CONECT C12 3 C4 O2 N2 CONECT O2 1 C12 CONECT N2 3 C12 C13 H2 CONECT C13 4 N2 C14 H131 H132 CONECT C14 4 C13 F F1 F2 CONECT F 1 C14 CONECT F1 1 C14 CONECT F2 1 C14 CONECT H4 1 N4 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H3 1 N3 CONECT HA 1 C3 CONECT H10 1 C10 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H1 1 O1 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H2 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 END HET LVJ 73 HETNAM LVJ 2-[[2,6-bis(chloranyl)-3-[(2,2-dimethylpropanoylamino)m HETNAM 2 LVJ ethyl]phenyl]amino]-1-methyl-6-(2-methyl-2-oxidanyl-pro HETNAM 3 LVJ poxy)-N-[2,2,2-tris(fluoranyl)ethyl]benzimidazole-5-car HETNAM 4 LVJ boxamide FORMUL LVJ C27 H32 Cl2 F3 N5 O4 RESIDUE LVN 18 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 3 CB OG1 HG11 CONECT OG1 1 CG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET LVN 18 HETSYN LVN (2S,3S)-2-amino-3-methyl-4-oxo-butanoic acid HETNAM LVN (3S)-4-oxo-L-valine FORMUL LVN C5 H9 N1 O3 RESIDUE LVO 69 CONECT CAA 3 CAB OAF CAG CONECT CAB 3 CAA CAC HAB CONECT CAC 4 CAB CAD NAZ HAC CONECT CAD 4 CAC CAE NBG HAD CONECT CAE 4 CAD OAF CAJ HAE CONECT OAF 2 CAA CAE CONECT CAG 3 CAA OAH OAI CONECT OAH 2 CAG H22 CONECT OAI 1 CAG CONECT CAJ 4 CAE CAK OAW HAJ CONECT CAK 4 CAJ CAL OAY HAK CONECT CAL 4 CAK OAM H1AL H2AL CONECT OAM 2 CAL CAN CONECT CAN 3 OAM OAV C15 CONECT OAV 1 CAN CONECT OAW 2 CAJ CAX CONECT CAX 4 OAW H1AX H2AX H3AX CONECT OAY 2 CAK HOAY CONECT NAZ 3 CAC CBA HNAZ CONECT CBA 3 NAZ NBB NBC CONECT NBB 3 CBA H1BB H2BB CONECT NBC 2 CBA HBC CONECT CBD 3 CBE OBF NBG CONECT CBE 4 CBD H1BE H2BE H3BE CONECT OBF 1 CBD CONECT NBG 3 CAD CBD HNBG CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT H1AL 1 CAL CONECT H2AL 1 CAL CONECT C15 4 CAN C16 H23 H24 CONECT H1AX 1 CAX CONECT H2AX 1 CAX CONECT H3AX 1 CAX CONECT HOAY 1 OAY CONECT HNAZ 1 NAZ CONECT H1BB 1 NBB CONECT H2BB 1 NBB CONECT HBC 1 NBC CONECT H1BE 1 CBE CONECT H2BE 1 CBE CONECT H3BE 1 CBE CONECT HNBG 1 NBG CONECT C16 4 C15 C17 H25 H26 CONECT C17 4 C16 C18 H27 H28 CONECT C18 4 C17 C19 H29 H30 CONECT C19 4 C18 C20 H31 H32 CONECT C20 4 C19 C21 H33 H34 CONECT C21 4 C20 H35 H36 H37 CONECT H22 1 OAH CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C16 CONECT H26 1 C16 CONECT H27 1 C17 CONECT H28 1 C17 CONECT H29 1 C18 CONECT H30 1 C18 CONECT H31 1 C19 CONECT H32 1 C19 CONECT H33 1 C20 CONECT H34 1 C20 CONECT H35 1 C21 CONECT H36 1 C21 CONECT H37 1 C21 END HET LVO 69 HETSYN LVO Laninamivir octanoate HETNAM LVO 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-tri HETNAM 2 LVO deoxy-7-O-methyl-9-O-octanoyl-D-glycero-D-galacto-non-2 HETNAM 3 LVO -enonic acid FORMUL LVO C21 H36 N4 O8 RESIDUE LVS 85 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CG1 4 CB1 CD1 CD2 HG1 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT C1 3 O1 CA1 N2 CONECT O1 1 C1 CONECT N1 3 CA1 C3 HN1 CONECT CA1 4 CB1 C1 N1 HA1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD3 CD4 HG2 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CD4 4 CG2 HD41 HD42 HD43 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CS CB3 HA3 CONECT CS 3 CA3 C2' HCS CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 CD5 CD6 HG3 CONECT CD5 4 CG3 HD51 HD52 HD53 CONECT CD6 4 CG3 HD61 HD62 HD63 CONECT C1' 4 S H1'1 H1'2 H1'3 CONECT S 4 C1' O1' O2' C2' CONECT O1' 1 S CONECT O2' 1 S CONECT C2' 3 CS S H2' CONECT C3 3 N1 C4 O6 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 N4 CONECT C8 3 C7 C9 O5 CONECT C9 3 C8 C10 I CONECT C10 3 C5 C9 H10 CONECT N4 3 C7 O3 O4 CONECT O3 1 N4 CONECT O4 1 N4 CONECT O5 2 C8 HO5 CONECT O6 1 C3 CONECT I 1 C9 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HCS 1 CS CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG3 1 CG3 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD53 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HD63 1 CD6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H2' 1 C2' CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC6 1 C6 CONECT H10 1 C10 CONECT HO5 1 O5 END HET LVS 85 HETNAM LVS 4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL- HETNAM 2 LVS VINYLSULFONE FORMUL LVS C28 H43 I1 N4 O8 S1 RESIDUE LVY 32 CONECT C1 4 C2 C6 N10 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 3 C3 N5 O19 CONECT N5 3 C4 C6 H5 CONECT C6 3 C1 N5 O18 CONECT C7 3 C8 C11 C15 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C1 C9 C11 CONECT C11 3 C7 N10 O16 CONECT C12 3 C13 C15 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C8 C13 N17 CONECT C15 3 C7 C12 H15 CONECT O16 1 C11 CONECT N17 3 C14 H171 H172 CONECT O18 1 C6 CONECT O19 1 C4 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H5 1 N5 CONECT H15 1 C15 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H171 1 N17 CONECT H172 1 N17 END HET LVY 32 HETNAM LVY S-Lenalidomide FORMUL LVY C13 H13 N3 O3 RESIDUE LVZ 42 CONECT C1 4 C2 O2 C3 H1 CONECT C2 4 C1 H2 H2A H2B CONECT O2 2 C1 C19 CONECT C3 4 C1 H3 H3A H3B CONECT N9 3 S19 C29 HN9 CONECT C19 4 O2 C29 O59 H19 CONECT S19 4 N9 O1S O2S O3S CONECT O1S 2 S19 HO1S CONECT C29 4 N9 C19 C39 H29 CONECT S29 4 O4S O5S O69 O6S CONECT O2S 1 S19 CONECT C39 4 C29 O39 C49 H39 CONECT O39 2 C39 HO39 CONECT O3S 1 S19 CONECT C49 4 C39 O49 C59 H49 CONECT O49 2 C49 HO49 CONECT O4S 1 S29 CONECT C59 4 C49 O59 C69 H59 CONECT O59 2 C19 C59 CONECT O5S 2 S29 HO5S CONECT C69 4 C59 O69 H69 H69A CONECT O69 2 S29 C69 CONECT O6S 1 S29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H19 1 C19 CONECT H29 1 C29 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H39 1 C39 CONECT H49 1 C49 CONECT H59 1 C59 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT HN9 1 N9 CONECT HO39 1 O39 CONECT HO1S 1 O1S CONECT HO49 1 O49 CONECT HO5S 1 O5S END HET LVZ 42 HETNAM LVZ propan-2-yl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-gl HETNAM 2 LVZ ucopyranoside FORMUL LVZ C9 H19 N1 O11 S2 RESIDUE LW4 55 CONECT N1 3 C6 C3 HN1 CONECT C4 3 C5 C3 C48 CONECT C5 3 C4 C6 C8 CONECT C6 3 N1 C5 H6 CONECT C8 3 C5 C13 C9 CONECT C10 3 C9 N11 O15 CONECT C13 3 C8 N11 O14 CONECT C20 3 C21 C28 N19 CONECT C21 3 C20 C22 C16 CONECT C22 3 C21 C24 H22 CONECT C24 3 C22 C26 H24 CONECT C26 3 C24 C28 H26 CONECT C28 3 C20 C26 H28 CONECT C3 3 N1 C4 C54 CONECT C9 3 C8 C10 C16 CONECT N11 3 C10 C13 HN11 CONECT O14 1 C13 CONECT O15 1 C10 CONECT C16 3 C21 C9 N17 CONECT N17 2 C16 C18 CONECT C18 3 N17 N19 N30 CONECT N19 2 C20 C18 CONECT N30 3 C18 C31 C41 CONECT C31 4 N30 C34 H31 H31A CONECT C34 4 C31 N37 H34 H34A CONECT N37 3 C34 C38 C44 CONECT C38 4 N37 C41 H38 H38A CONECT C41 4 N30 C38 H41 H41A CONECT C44 4 N37 H44 H44A H44B CONECT C48 3 C4 C50 H48 CONECT C50 3 C48 C52 H50 CONECT C52 3 C50 C54 H52 CONECT C54 3 C3 C52 H54 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT HN11 1 N11 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H48 1 C48 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H54 1 C54 END HET LW4 55 HETNAM LW4 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazol HETNAM 2 LW4 in-4-yl]-1H-pyrrole-2,5-dione FORMUL LW4 C25 H22 N6 O2 RESIDUE LWG 20 CONECT C1 3 N1 O1 C4 CONECT N1 3 C1 C2 HN1 CONECT O1 1 C1 CONECT S1 2 C4 C5 CONECT CL1 1 C6 CONECT C2 3 N1 N2 H2 CONECT N2 2 C2 C3 CONECT CL2 1 C9 CONECT C3 3 N2 C4 C10 CONECT C4 3 C1 S1 C3 CONECT C5 3 S1 C6 C10 CONECT C6 3 CL1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 CL2 C8 C10 CONECT C10 3 C3 C5 C9 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 END HET LWG 20 HETNAM LWG 6,9-dichloro[1]benzothieno[3,2-d]pyrimidin-4(3H)-one FORMUL LWG C10 H4 Cl2 N2 O1 S1 RESIDUE LWH 48 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 N10 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 N09 N15 CONECT C08 3 N09 N10 C17 CONECT N09 2 C07 C08 CONECT N10 2 C05 C08 CONECT C11 4 C12 C14 N15 H11 CONECT C12 4 C11 N16 H121 H122 CONECT C13 4 C14 N16 H131 H132 CONECT C14 4 C11 C13 H141 H142 CONECT N15 3 C07 C11 H15 CONECT N16 3 C12 C13 H16 CONECT C17 3 C08 C18 C22 CONECT C18 3 C17 C19 O28 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 3 C17 C21 H22 CONECT C23 3 C21 C24 N26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N27 H25 CONECT N26 3 C23 N27 H26 CONECT N27 2 C25 N26 CONECT O28 2 C18 H28 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H15 1 N15 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 N16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H28 1 O28 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H26 1 N26 CONECT H25 1 C25 END HET LWH 48 HETNAM LWH 4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]qui HETNAM 2 LWH nazolin-2-yl}phenol FORMUL LWH C21 H20 N6 O1 RESIDUE LWJ 43 CONECT C1 3 C2 N5 C24 CONECT C2 3 C1 N3 C23 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 N5 C27 CONECT N5 2 C1 C4 CONECT C6 3 C7 C11 C14 CONECT C7 3 C6 C8 N13 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C6 C10 H6 CONECT C12 3 N13 C14 C20 CONECT N13 3 C7 C12 H7 CONECT C14 3 C6 C12 H8 CONECT C15 3 C16 N19 N26 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 N18 H9 CONECT N18 2 C17 N19 CONECT N19 3 C15 N18 C22 CONECT C20 3 C12 C16 O21 CONECT O21 1 C20 CONECT C22 3 N19 C23 C25 CONECT C23 3 C2 C22 H10 CONECT C24 3 C1 C25 H11 CONECT C25 3 C22 C24 H12 CONECT N26 3 C15 H13 H14 CONECT C27 4 C4 H15 H16 H17 CONECT H1 1 N3 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 N13 CONECT H8 1 C14 CONECT H9 1 C17 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C25 CONECT H13 1 N26 CONECT H14 1 N26 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C27 END HET LWJ 43 HETNAM LWJ [5-amino-1-(2-methyl-1H-benzimidazol-6-yl)-1H-pyrazol-4 HETNAM 2 LWJ -yl](1H-indol-2-yl)methanone FORMUL LWJ C20 H16 N6 O1 RESIDUE LWM 42 CONECT P1 4 OP3 OP2 O5' OP1 CONECT N1 3 C1 C4 HN1 CONECT C1 3 N1 N2 N3 CONECT N2 3 C1 HN2A H3' CONECT N3 2 C1 C2 CONECT C2 3 N3 C3 N5 CONECT C3 3 C2 C4 N4 CONECT C4 3 N1 C3 O1 CONECT O1 1 C4 CONECT N4 3 C3 C5 HN7 CONECT C5 3 N4 O2 HN9 CONECT O2 1 C5 CONECT N5 3 C2 C1' H5 CONECT C1' 4 N5 C2' C6' H1' CONECT OP3 2 P1 HOP3 CONECT C2' 4 C1' C3' H2' H2'' CONECT OP2 2 P1 HOP2 CONECT C3' 4 C2' O3' C4' H3 CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' C5' C6' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 P1 C5' CONECT C6' 4 C1' C4' H6' H6'' CONECT HN1 1 N1 CONECT HN7 1 N4 CONECT HN9 1 C5 CONECT H5 1 N5 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1' 1 C1' CONECT H2'' 1 C2' CONECT HN2A 1 N2 CONECT H3' 1 N2 CONECT H3 1 C3' CONECT H4' 1 C4' CONECT H5'' 1 C5' CONECT H6'' 1 C6' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT OP1 1 P1 END HET LWM 42 HETNAM LWM [(1R,2S,4R)-4-{[2-amino-5-(formylamino)-6-oxo-1,6-dihyd HETNAM 2 LWM ropyrimidin-4-yl]amino}-2-hydroxycyclopentyl]methyl dih HETNAM 3 LWM ydrogen phosphate FORMUL LWM C11 H18 N5 O7 P1 RESIDUE LWW 45 CONECT C4 3 C5 C3 S7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C10 3 C15 S7 C11 CONECT C13 3 C12 C14 C16 CONECT C15 3 C10 C14 H15 CONECT C20 3 C21 C18 N28 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C27 CONECT C26 3 C25 C27 H26 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT S7 4 C4 C10 O8 O9 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H14 CONECT C16 4 C13 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 3 C20 N17 O19 CONECT O19 1 C18 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 C26 N24 H25 CONECT C27 3 C22 C26 N28 CONECT N28 3 C20 C27 HN28 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HN28 1 N28 END HET LWW 45 HETNAM LWW N-(4-(phenylsulfonyl)benzyl)-1H-pyrrolo[3,2-c]pyridine- HETNAM 2 LWW 2-carboxamide FORMUL LWW C21 H17 N3 O3 S1 RESIDUE LWY 24 CONECT C 3 OXT CA O CONECT N 3 P CA CD CONECT OXT 2 C HXT CONECT P 4 N C1 O1 O2 CONECT C1 4 P H1 H1A H1B CONECT O1 1 P CONECT O2 2 P HO2 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD HG HGA CONECT O 1 C CONECT HXT 1 OXT CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO2 1 O2 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG END HET LWY 24 HETNAM LWY 1-[(R)-hydroxy(methyl)phosphoryl]-L-proline FORMUL LWY C6 H12 N1 O4 P1 RESIDUE LX0 56 CONECT O3 2 C1 HO3 CONECT C1 3 O3 O2 C4 CONECT O2 1 C1 CONECT C4 4 C1 N5 C6 H4 CONECT N5 3 C4 HN5 HN5A CONECT C6 4 C4 C7 H6 H6A CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 C13 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT C13 3 C10 N18 N14 CONECT N18 2 C13 C17 CONECT C17 3 N18 N16 N20 CONECT N16 2 C17 C15 CONECT C15 3 N16 N19 N14 CONECT N19 3 C15 HN19 HN1A CONECT N14 2 C13 C15 CONECT N20 3 C17 C21 HN20 CONECT C21 4 N20 C22 C23 H21 CONECT C22 4 C21 H22 H22A H22B CONECT C23 3 C21 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C32 C25 CONECT C32 3 C26 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C25 H29 CONECT C25 3 C26 C29 C24 CONECT C24 3 C23 C25 H24 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HN19 1 N19 CONECT HN1A 1 N19 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H24 1 C24 END HET LX0 56 HETNAM LX0 4-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5 HETNAM 2 LX0 -triazin-2-yl)-L-phenylalanine FORMUL LX0 C24 H24 N6 O2 RESIDUE LX1 26 CONECT O8 2 P HO8 CONECT P 4 O8 O6 O7 O5 CONECT O6 1 P CONECT O7 2 P HO7 CONECT O5 2 P C5 CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 H11 H12 H13 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET LX1 26 HETNAM LX1 L-XYLULOSE 5-PHOSPHATE FORMUL LX1 C5 H13 O7 P1 RESIDUE LX2 76 CONECT F40 1 C37 CONECT C37 4 F40 F38 F39 C34 CONECT F38 1 C37 CONECT F39 1 C37 CONECT C34 3 C37 C35 C33 CONECT C35 3 C34 CL36 C30 CONECT CL36 1 C35 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C35 C31 C29 CONECT C29 4 C30 N14 H29 H29A CONECT N14 3 C29 C15 C13 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 C23 C17 H16 CONECT C23 3 C16 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C13 4 N14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 O10 H11 H11A CONECT O10 2 C11 C9 CONECT C9 3 O10 C8 C41 CONECT C8 3 C9 C44 C7 CONECT C44 3 C8 C43 N5 CONECT C43 3 C44 C42 H43 CONECT C42 3 C43 C41 H42 CONECT C41 3 C9 C42 H41 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 N5 H6 CONECT N5 3 C44 C6 C4 CONECT C4 4 N5 C2 H4 H4A CONECT C2 3 C4 O1 O3 CONECT O1 2 C2 HO1 CONECT O3 1 C2 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO1 1 O1 END HET LX2 76 HETNAM LX2 [4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-dipheny HETNAM 2 LX2 lethyl)amino}propoxy)-1H-indol-1-yl]acetic acid FORMUL LX2 C35 H32 Cl1 F3 N2 O3 RESIDUE LX8 50 CONECT CAA 3 CAI HAA HAAA CONECT CAB 4 CAQ HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT CAD 4 CAY HAD HADA HADB CONECT CAE 4 CAZ HAE HAEA HAEB CONECT CAF 4 CAZ HAF HAFA HAFB CONECT OAG 1 CAQ CONECT OAH 1 CAU CONECT CAI 3 CAA CAY HAI CONECT CAJ 3 CAR CAV HAJ CONECT CAK 3 CAS CAW HAK CONECT CAL 3 CAT CAV HAL CONECT CAM 4 CAR CAX HAM HAMA CONECT OAN 2 CAQ CAZ CONECT OAO 2 CAS CAX CONECT OAP 2 CAU CAW CONECT CAQ 3 CAB OAG OAN CONECT CAR 3 CAJ CAM CAS CONECT CAS 3 CAK OAO CAR CONECT CAT 3 CAL CAU CAY CONECT CAU 3 OAH OAP CAT CONECT CAV 3 CAJ CAL CAW CONECT CAW 3 CAK OAP CAV CONECT CAX 4 CAM OAO CAZ HAX CONECT CAY 4 CAC CAD CAI CAT CONECT CAZ 4 CAE CAF OAN CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAX 1 CAX END HET LX8 50 HETNAM LX8 2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H- HETNAM 2 LX8 furo[3,2-g]chromen-2-yl]propan-2-yl acetate FORMUL LX8 C21 H24 O5 RESIDUE LX9 53 CONECT N1 3 N2 C5 C29 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 N26 CONECT C4 3 C3 C5 C7 CONECT C5 3 N1 C4 H5 CONECT C7 3 C4 C8 C14 CONECT C8 3 C7 C10 H8 CONECT C10 3 C8 C11 C22 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C14 H12 CONECT C14 3 C7 C12 H14 CONECT C16 3 C11 N17 O25 CONECT N17 3 C16 C19 HN17 CONECT C19 4 N17 C22 H19 H19A CONECT C22 4 C10 C19 H22 H22A CONECT O25 1 C16 CONECT N26 3 C3 HN26 HN2A CONECT C29 3 N1 C30 C37 CONECT C30 3 C29 C32 H30 CONECT C32 3 C30 C33 C39 CONECT C33 3 C32 C35 H33 CONECT C35 3 C33 C37 H35 CONECT C37 3 C29 C35 H37 CONECT C39 3 C32 C40 C52 CONECT C40 3 C39 C42 H40 CONECT C42 3 C40 N43 C49 CONECT N43 3 C42 C45 HN43 CONECT C45 3 N43 C47 H45 CONECT C47 3 C45 C49 H47 CONECT C49 3 C42 C47 C50 CONECT C50 3 C49 C52 H50 CONECT C52 3 C39 C50 H52 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN26 1 N26 CONECT HN2A 1 N26 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H50 1 C50 CONECT H52 1 C52 CONECT HN43 1 N43 END HET LX9 53 HETNAM LX9 6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl} HETNAM 2 LX9 -3,4-dihydroisoquinolin-1(2H)-one FORMUL LX9 C26 H21 N5 O1 RESIDUE LXB 30 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H8 H8A H8B CONECT N2 3 C2 C7 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET LXB 30 HETNAM LXB 2-(acetylamino)-2-deoxy-beta-D-gulopyranose FORMUL LXB C8 H15 N1 O6 RESIDUE LXC 20 CONECT C5 4 O5 C4 H5C1 H5C2 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HA CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HB CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HC CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HD CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H1 1 C1 CONECT HA 1 O1 CONECT H2 1 C2 CONECT HB 1 O2 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H4 1 C4 CONECT HD 1 O4 END HET LXC 20 HETSYN LXC L-XYLOSE (CYCLIC FORM) HETNAM LXC BETA-L-XYLOPYRANOSE FORMUL LXC C5 H10 O5 RESIDUE LXG 42 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 C3 CONECT O1 1 C18 CONECT S1 2 C16 C17 CONECT C2 4 N1 H2 H2A H2B CONECT N2 2 C4 C5 CONECT C3 4 N1 C4 H3 H3A CONECT N3 3 C4 C18 HN3 CONECT C4 3 N2 C3 N3 CONECT C5 3 N2 C6 C17 CONECT C6 3 C5 C7 C16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C11 C12 H13 H13A CONECT C14 3 C8 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 S1 C6 C15 CONECT C17 3 S1 C5 C18 CONECT C18 3 O1 N3 C17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET LXG 42 HETNAM LXG 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][ HETNAM 2 LXG 1]benzothieno[3,2-d]pyrimidin-4(3H)-one FORMUL LXG C18 H19 N3 O1 S1 RESIDUE LXN 12 CONECT OAB 1 CAH CONECT CAH 3 OAB CAJ NAE CONECT CAJ 3 CAH OAD CAI CONECT OAD 1 CAJ CONECT CAI 3 CAJ OAC NAF CONECT OAC 1 CAI CONECT NAF 3 CAI CAG HAF CONECT CAG 3 NAF OAA NAE CONECT OAA 1 CAG CONECT NAE 3 CAH CAG HAE CONECT HAE 1 NAE CONECT HAF 1 NAF END HET LXN 12 HETSYN LXN MESOXALYLUREA HETNAM LXN ALLOXAN FORMUL LXN C4 H2 N2 O4 RESIDUE LXP 27 CONECT O8 2 P HO8 CONECT P 4 O8 O6 O7 O5 CONECT O6 1 P CONECT O7 2 P HO7 CONECT O5 2 P C5 CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 END HET LXP 27 HETNAM LXP L-XYLITOL 5-PHOSPHATE FORMUL LXP C5 H13 O8 P1 RESIDUE LXT 89 CONECT C1 4 N2 C3 C4 H1 CONECT N2 3 C1 C34 HN2 CONECT C3 4 C1 C27 H3 H3A CONECT C4 3 C1 N5 O6 CONECT N5 3 C4 C7 HN5 CONECT O6 1 C4 CONECT C7 4 N5 C8 C9 H7 CONECT C8 4 C7 C20 H8 H8A CONECT C9 3 C7 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 HN11 CONECT C12 4 N11 C13 H12 H12A CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 C16 H19 H19A H19B CONECT C20 4 C8 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C3 C28 H27 H27A CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 3 N2 O35 C36 CONECT O35 1 C34 CONECT C36 4 C34 C37 N38 H36 CONECT C37 4 C36 C41 H37 H37A CONECT N38 3 C36 HN38 HN3A CONECT C41 4 C37 C42 H41 H41A CONECT C42 3 C41 C43 C47 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HN38 1 N38 CONECT HN3A 1 N38 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 END HET LXT 89 HETNAM LXT (2S)-2-amino-N-[(1S)-1-({(1S)-1-[(4-methylbenzyl)carbam HETNAM 2 LXT oyl]-3-phenylpropyl}carbamoyl)-3-phenylpropyl]-4-phenyl HETNAM 3 LXT butanamide FORMUL LXT C38 H44 N4 O3 RESIDUE LXV 35 CONECT C1 4 C2 N5 H1 H1A CONECT C2 4 C1 C3 N6 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 C20 H4 CONECT N5 3 C1 C4 C18 CONECT N6 3 C2 S7 HN6 CONECT S7 4 N6 C8 O16 O17 CONECT C8 3 S7 C9 C13 CONECT C9 3 C8 C10 BR15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 BR14 CONECT C13 3 C8 C12 H13 CONECT BR14 1 C12 CONECT BR15 1 C9 CONECT O16 1 S7 CONECT O17 1 S7 CONECT C18 3 N5 N19 H18 CONECT N19 2 C18 HN19 CONECT C20 4 C4 H20 H20A H20B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET LXV 35 HETNAM LXV 2,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrr HETNAM 2 LXV olidin-3-yl}benzenesulfonamide FORMUL LXV C12 H15 Br2 N3 O2 S1 RESIDUE LXX 38 CONECT C1 3 N2 C9 H1 CONECT N2 2 C1 N3 CONECT N3 3 N2 C4 HN3 CONECT C4 3 N3 N5 C9 CONECT N5 2 C4 C6 CONECT C6 3 N5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C4 C8 CONECT C10 3 C7 C11 C25 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C24 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C24 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C13 C17 C25 CONECT C25 3 C10 C24 H25 CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 END HET LXX 38 HETNAM LXX 6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4-pyridin-4-ylquinol HETNAM 2 LXX ine FORMUL LXX C20 H13 N5 RESIDUE LXZ 30 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H8 H8A H8B CONECT N2 3 C2 C7 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET LXZ 30 HETNAM LXZ 2-(acetylamino)-2-deoxy-alpha-D-idopyranose FORMUL LXZ C8 H15 N1 O6 RESIDUE LY0 26 CONECT P 4 C2 C4 O31 O32 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C2 HN1 HN1A CONECT C2 4 P C1 N1 H2 CONECT C4 4 P C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 3 C5 O61 O62 CONECT C7 4 C5 H7 H7A H7B CONECT O31 1 P CONECT O32 2 P HO32 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HO32 1 O32 CONECT HO61 1 O61 END HET LY0 26 HETNAM LY0 (2R)-3-[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]-2-m HETNAM 2 LY0 ethylpropanoic acid FORMUL LY0 C6 H14 N1 O4 P1 RESIDUE LY1 24 CONECT C1 4 N1 C8A HC11 HC12 CONECT N1 3 C1 C2 HN11 CONECT C2 4 N1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C4A HC41 HC42 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 HC51 CONECT C6 3 C5 C7 HC61 CONECT C7 3 C6 C8 CL1 CONECT C8 3 C7 C8A CL2 CONECT C8A 3 C1 C4A C8 CONECT CL1 1 C7 CONECT CL2 1 C8 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HN11 1 N1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC61 1 C6 END HET LY1 24 HETNAM LY1 8,9-DICHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[C]AZEPINE FORMUL LY1 C10 H11 Cl2 N1 RESIDUE LY2 40 CONECT N14 3 C15 C19 C11 CONECT C15 4 N14 C16 H151 H152 CONECT C19 4 N14 C18 H191 H192 CONECT C11 3 N14 O12 C10 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 4 C19 O17 H181 H182 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C6 3 C1 C5 HC6 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C9 3 C3 C10 O13 CONECT C5 3 C6 C4 C20 CONECT O12 2 C11 C4 CONECT C20 3 C5 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C24 C22 H23 CONECT C10 3 C11 C9 H10 CONECT O13 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H10 1 C10 END HET LY2 40 HETSYN LY2 2-(4-MORPHOLINYL)-8-PHENYL-4H-1-BENZOPYRAN-4-ONE HETNAM LY2 2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE FORMUL LY2 C19 H17 N1 O3 RESIDUE LY3 54 CONECT N1 3 C1 C4 HN1 CONECT C1 3 N1 N2 N4 CONECT N2 2 C1 C2 CONECT C2 3 N2 C3 N3 CONECT C3 3 C2 C4 C6 CONECT C4 3 N1 C3 O1 CONECT N3 3 C2 C5 HN3 CONECT C5 3 N3 C6 HC5 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C12 N5 O4 CONECT O1 1 C4 CONECT N4 3 C1 HN41 HN42 CONECT C16 4 C17 C18 N5 H16 CONECT C17 4 C16 C19 H171 H172 CONECT C18 3 C16 O2 O3 CONECT O2 1 C18 CONECT O3 2 C18 HO3 CONECT N5 3 C15 C16 HN5 CONECT O4 1 C15 CONECT C19 4 C17 C20 H191 H192 CONECT C20 3 C19 N6 N9 CONECT N6 2 C20 N7 CONECT N7 3 N6 N8 HN7 CONECT N8 2 N7 N9 CONECT N9 2 C20 N8 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HC5 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 CONECT HN5 1 N5 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN7 1 N7 END HET LY3 54 HETSYN LY3 LY341770 HETNAM LY3 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYR HETNAM 2 LY3 IMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5-YL)- HETNAM 3 LY3 BUTYRIC ACID FORMUL LY3 C20 H21 N9 O4 RESIDUE LY4 63 CONECT CBD 4 CBB CBF HBD1 HBD2 CONECT CBB 4 CBD NAW HBB1 HBB2 CONECT NAW 3 CBB CAV CAX CONECT CAV 3 NAW CAM HAV CONECT CAX 3 NAW CAY CAN CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CAP HAZ CONECT CAP 3 CAZ CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAX CAO CAM CONECT CAM 3 CAV CAN CAH CONECT CAH 3 CAM CAE CAG CONECT CAE 3 CAH OAF NAD CONECT OAF 1 CAE CONECT NAD 3 CAE CAC HAD CONECT CAC 3 NAD OAB CAG CONECT OAB 1 CAC CONECT CAG 3 CAH CAC CAL CONECT CAL 3 CAG CAU CAK CONECT CAU 3 CAL NAT HAU CONECT CAK 3 CAL CAJ CAS CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAJ CAQ HAI CONECT CAQ 3 CAI CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAK CAR NAT CONECT NAT 3 CAU CAS CBA CONECT CBA 4 NAT CBC HBA1 HBA2 CONECT CBC 4 CBA OBE HBC1 HBC2 CONECT OBE 2 CBC CBF CONECT CBF 4 CBD OBE CBG HBF CONECT CBG 4 CBF NBH HBG1 HBG2 CONECT NBH 3 CBG CBI CBJ CONECT CBI 4 NBH HBI1 HBI2 HBI3 CONECT CBJ 4 NBH HBJ1 HBJ2 HBJ3 CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAV 1 CAV CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAD 1 NAD CONECT HAU 1 CAU CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBF 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBI3 1 CBI CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBJ3 1 CBJ END HET LY4 63 HETSYN LY4 LY333531 HETNAM LY4 (9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H, HETNAM 2 LY4 18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4, HETNAM 3 LY4 13]OXADIAZACYCLOHEXADECINE-18,20-DIONE FORMUL LY4 C28 H28 N4 O3 RESIDUE LY5 48 CONECT F2 1 C15 CONECT C15 4 F2 F1 C14 C16 CONECT F1 1 C15 CONECT C14 4 C15 C12 H141 H142 CONECT C12 4 C14 C13 N2 H12 CONECT C13 3 C12 O4 O3 CONECT O4 1 C13 CONECT O3 2 C13 HO3 CONECT C16 4 C15 N2 H161 H162 CONECT N2 3 C12 C16 C11 CONECT C11 4 N2 C7 H111 H112 CONECT C7 4 C11 C6 C8 H7 CONECT C6 4 C7 C5 H61 H62 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C4 H91 H92 CONECT C4 4 C9 C5 C3 H4 CONECT C5 4 C6 C4 C2 H5 CONECT C3 4 C4 N1 H31 H32 CONECT N1 3 C3 C1 HN1 CONECT C1 4 N1 C2 C10 H1 CONECT C2 4 C5 C1 H21 H22 CONECT C10 3 C1 O1 O2 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H12 1 C12 CONECT HO3 1 O3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H7 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET LY5 48 HETNAM LY5 (3S,4aR,6S,8aR)-6-{[(2S)-2-carboxy-4,4-difluoropyrrolid HETNAM 2 LY5 in-1-yl]methyl}decahydroisoquinoline-3-carboxylic acid FORMUL LY5 C16 H24 F2 N2 O4 RESIDUE LY7 46 CONECT CAA 4 CAV HAA HAAA HAAB CONECT CAB 4 CAV HAB HABA HABB CONECT CAC 4 CAW HAC HACA HACB CONECT NAD 1 CAG CONECT OAE 1 SAX CONECT OAF 1 SAX CONECT CAG 2 NAD CAR CONECT CAH 3 CAJ CAR HAH CONECT CAI 3 CAK CAR HAI CONECT CAJ 3 CAH CAS HAJ CONECT CAK 3 CAI CAS HAK CONECT CAL 3 CAN CAT HAL CONECT CAM 3 CAO CAT HAM CONECT CAN 3 CAL CAU HAN CONECT CAO 3 CAM CAU HAO CONECT CAP 4 NAQ CAW HAP HAPA CONECT NAQ 3 CAP SAX HNAQ CONECT CAR 3 CAG CAH CAI CONECT CAS 3 CAJ CAK CAT CONECT CAT 3 CAL CAM CAS CONECT CAU 3 CAN CAO CAW CONECT CAV 4 CAA CAB SAX HAV CONECT CAW 4 CAC CAP CAU HAW CONECT SAX 4 OAE OAF NAQ CAV CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ CONECT HAV 1 CAV CONECT HAW 1 CAW END HET LY7 46 HETNAM LY7 N-[(2S)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfo HETNAM 2 LY7 namide FORMUL LY7 C19 H22 N2 O2 S1 RESIDUE LY9 20 CONECT OAA 1 CAF CONECT OAB 2 CAG HOAB CONECT OAC 2 CAI HOAC CONECT OAD 2 CAJ HOAD CONECT OAE 2 CAF HOAE CONECT CAF 3 OAA OAE CAG CONECT CAG 4 OAB CAF CAH HAG CONECT CAH 4 CAG CAI OAL HAH CONECT CAI 4 OAC CAH CAJ HAI CONECT CAJ 3 OAD CAI OAK CONECT OAK 1 CAJ CONECT OAL 2 CAH HOAL CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HOAL 1 OAL END HET LY9 20 HETSYN LY9 L-Lyxarate HETNAM LY9 L-arabinaric acid FORMUL LY9 C5 H8 O7 RESIDUE LYA 52 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 C20 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 4 C1 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 N11 H10 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 C13 N18 CONECT C13 3 C9 C12 C14 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 2 C14 C17 CONECT C17 3 N16 N18 N19 CONECT N18 3 C12 C17 H18 CONECT N19 3 C17 H191 H192 CONECT C20 3 C4 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 H22 CONECT C23 4 N22 C24 C29 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 H28 CONECT C29 3 C23 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 H31 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H22 1 N22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 CONECT H31 1 O31 END HET LYA 52 HETSYN LYA LY231514 HETNAM LYA 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYR HETNAM 2 LYA IMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID FORMUL LYA C20 H21 N5 O6 RESIDUE LYB 100 CONECT N1 3 C1 C5 HN1 CONECT C1 3 N1 N2 N4 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 N3 CONECT C4 3 C3 C5 C7 CONECT C5 3 N1 C4 O1 CONECT N3 3 C3 C6 HN3 CONECT C6 3 N3 C7 HC6 CONECT C7 3 C4 C6 C8 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C13 N5 O5 CONECT O1 1 C5 CONECT N4 3 C1 HN41 HN42 CONECT C17 4 C18 C21 N5 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 O2 N7 CONECT C21 3 C17 O3 O4 CONECT O2 1 C20 CONECT O3 1 C21 CONECT O4 2 C21 HO4 CONECT N5 3 C16 C17 HN5 CONECT O5 1 C16 CONECT C22 4 C23 C26 N6 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 O6 N8 CONECT C26 3 C22 O8 O9 CONECT O6 1 C25 CONECT N8 3 C25 C32 HN8 CONECT O8 2 C26 HO8 CONECT O9 1 C26 CONECT C27 4 C28 C31 N7 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 O10 N6 CONECT C31 3 C27 O11 O12 CONECT O10 1 C30 CONECT N6 3 C22 C30 HN6 CONECT O11 1 C31 CONECT O12 2 C31 HO2 CONECT N7 3 C20 C27 HN7 CONECT O7 1 C35 CONECT O13 2 C35 HO3 CONECT O14 2 C36 HO5 CONECT O15 1 C36 CONECT C32 4 N8 C33 C36 H32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 3 O7 O13 C34 CONECT C36 3 O14 O15 C32 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HC6 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO4 1 O4 CONECT HN5 1 N5 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN8 1 N8 CONECT HO8 1 O8 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN6 1 N6 CONECT HO2 1 O12 CONECT HN7 1 N7 CONECT HO3 1 O13 CONECT HO5 1 O14 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET LYB 100 HETSYN LYB LY231514 TETRA GLU HETNAM LYB 2-{4-[4-(4-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[ HETNAM 2 LYB 2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-CARBOXY-BU HETNAM 3 LYB TYRYLAMINO)-4-CARBOXY-BUTYRYLAMINO}-PENTANEDIOIC ACID FORMUL LYB C35 H42 N8 O15 RESIDUE LYC 96 CONECT C1 4 C2 H11A H12 H13 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H31 H32 H33 CONECT C4 3 C2 C5 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C50 H21 CONECT C50 3 C21 C51 H50 CONECT C51 3 C50 C52 C53 CONECT C52 4 C51 H521 H522 H523 CONECT C53 3 C51 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 C58 CONECT C57 4 C56 H571 H572 H573 CONECT C58 3 C56 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C61 H60 CONECT C61 3 C60 C62 C63 CONECT C62 4 C61 H621 H622 H623 CONECT C63 4 C61 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 C68 CONECT C67 4 C66 H671 H672 H673 CONECT C68 4 C66 H681 H682 H683 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H50 1 C50 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H65 1 C65 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H683 1 C68 END HET LYC 96 HETNAM LYC LYCOPENE FORMUL LYC C40 H56 RESIDUE LYD 52 CONECT C5' 3 C4' C6' H5' CONECT C4' 3 C5' C3' C8 CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C6' C9 CONECT C6' 3 C5' C1' H6' CONECT C9 3 C1' O9 N CONECT O9 1 C9 CONECT N 3 C9 CA HN CONECT CA 4 N CB C HCA CONECT CB 4 CA CG1 CG2 HCB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C8 4 C4' C7 HC81 HC82 CONECT C7 4 C8 C5 HC71 HC72 CONECT C5 3 C7 C6 C4A CONECT C 3 CA OX1 OX2 CONECT OX1 1 C CONECT OX2 2 C HX2 CONECT C6 3 C5 N7 HC6 CONECT N7 3 C6 C7A HN7 CONECT C7A 3 N7 C4A N1 CONECT C4A 3 C5 C7A C4 CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 N2 CONECT N1 2 C7A C2 CONECT N2 3 C2 HN21 HN22 CONECT H5' 1 C5' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT HN 1 N CONECT HCA 1 CA CONECT HCB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HX2 1 OX2 CONECT HC6 1 C6 CONECT HN7 1 N7 CONECT HN3 1 N3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET LYD 52 HETSYN LYD LY338529 HETNAM LYD 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYR HETNAM 2 LYD IMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID FORMUL LYD C20 H23 N5 O4 RESIDUE LYF 44 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT NZ 2 CE C41 CONECT C11 4 C12 C41 H11 H11A CONECT C12 4 C11 C13 O17 H12 CONECT C13 4 C12 C18 H13 H13A CONECT C14 3 O15 O16 C41 CONECT O15 2 C14 HO15 CONECT O16 1 C14 CONECT O17 2 C12 HO17 CONECT C18 4 C13 C20 H18 H18A CONECT C20 3 C18 O21 O22 CONECT O21 2 C20 HO21 CONECT O22 1 C20 CONECT C41 3 NZ C11 C14 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO15 1 O15 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO21 1 O21 CONECT HXT 1 OXT END HET LYF 44 HETNAM LYF (2E,4S)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydro HETNAM 2 LYF xyheptanedioic acid FORMUL LYF C13 H22 N2 O7 RESIDUE LYG 36 CONECT C1 4 O1 C2 C15 H1 CONECT N1 3 C3 C4 C15 CONECT O1 2 C1 HO1 CONECT S1 2 C12 C13 CONECT CL1 1 C9 CONECT C2 4 C1 C3 H2 H2A CONECT N2 2 C5 C6 CONECT O2 1 C14 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C5 C14 HN3 CONECT C4 4 N1 C5 H4 H4A CONECT C5 3 N2 N3 C4 CONECT C6 3 N2 C7 C13 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 CL1 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 S1 C7 C11 CONECT C13 3 S1 C6 C14 CONECT C14 3 O2 N3 C13 CONECT C15 4 C1 N1 H15 H15A CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 END HET LYG 36 HETNAM LYG 8-chloro-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]be HETNAM 2 LYG nzothieno[3,2-d]pyrimidin-4(3H)-one FORMUL LYG C15 H14 Cl1 N3 O2 S1 RESIDUE LYH 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 3 CA CG HB CONECT CG 3 CB CD HG CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ END HET LYH 22 HETSYN LYH (2S,3E)-2,6-DIAMINOHEX-3-ENOIC ACID HETNAM LYH 3,4 ENE-LYSINE FORMUL LYH C6 H12 N2 O2 RESIDUE LYJ 25 CONECT C 4 O CA H HA CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT CA 4 C N CB HAA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT NZ 3 CE HNZ HNZA CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNZ 1 NZ CONECT HNZA 1 NZ END HET LYJ 25 HETNAM LYJ (2S)-2,6-diaminohexan-1-ol FORMUL LYJ C6 H16 N2 O1 RESIDUE LYK 26 CONECT C 4 O CA OXT H1 CONECT N 3 CA H H2 CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT NZ 3 CE HNZ HNZA CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNZ 1 NZ CONECT HNZA 1 NZ CONECT HXT 1 OXT CONECT H1 1 C END HET LYK 26 HETNAM LYK (2S)-2,6-diaminohexane-1,1-diol FORMUL LYK C6 H16 N2 O2 RESIDUE LYL 23 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 O6 CONECT C3 3 C1 C7 HC3 CONECT C4 4 C1 C13 HC41 HC42 CONECT C5 3 C2 C15 C8 CONECT C15 4 C5 H151 H152 H153 CONECT O6 2 C2 HO6 CONECT C7 3 C3 C8 HC7 CONECT C8 3 C5 C7 HC8 CONECT C13 3 C4 C14 H13 CONECT C14 3 C13 H141 H142 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO6 1 O6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET LYL 23 HETNAM LYL 2-ALLYL-6-METHYL-PHENOL FORMUL LYL C10 H12 O1 RESIDUE LYM 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O CM CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET LYM 26 HETNAM LYM DEOXY-METHYL-LYSINE FORMUL LYM C7 H16 N2 O1 RESIDUE LYN 26 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C HNT1 HNT2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HNT1 1 NT CONECT HNT2 1 NT END HET LYN 26 HETNAM LYN 2,6-DIAMINO-HEXANOIC ACID AMIDE FORMUL LYN C6 H16 N3 O1 1+ RESIDUE LYO 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB OG CD HG CONECT OG 2 CG HOG CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HOG 1 OG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HXT 1 OXT END HET LYO 25 HETNAM LYO 4-HYDROXY-LYSINE FORMUL LYO C6 H14 N2 O3 RESIDUE LYP 36 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG CE HDC1 HDC2 CONECT CE 4 CD NZ HEC1 HEC2 CONECT NZ 3 CE CM CCD CONECT CM 4 NZ HMC1 HMC2 HMC3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CCA 4 CCC HCA1 HCA2 HCA3 CONECT CCC 4 CCA CCD HCC1 HCC2 CONECT CCD 4 NZ CCC HCD1 HCD2 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HOT 1 OXT CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HCA3 1 CCA CONECT HCC1 1 CCC CONECT HCC2 1 CCC END HET LYP 36 HETNAM LYP N~6~-METHYL-N~6~-PROPYL-L-LYSINE FORMUL LYP C10 H22 N2 O2 RESIDUE LYR 72 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE C1 HZ CONECT C1 4 NZ C2 H1 H11 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C80 H7 CONECT C80 3 C7 C8 C9 CONECT C8 4 C80 H81 H82 H83 CONECT C9 3 C80 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C11 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT H1 1 C1 CONECT H11 1 C1 CONECT HC2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET LYR 72 HETNAM LYR N~6~-[(2Z,4E,6E,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYLCYCL HETNAM 2 LYR OHEX-1-EN-1-YL)NONA-2,4,6,8-TETRAENYL]LYSINE FORMUL LYR C26 H42 N2 O2 RESIDUE LYS 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HXT 1 OXT END HET LYS 25 HETNAM LYS LYSINE FORMUL LYS C6 H15 N2 O2 1+ RESIDUE LYT 16 CONECT C1 4 N C2 H11 H12 CONECT N 3 C1 HN1 HN2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET LYT 16 HETNAM LYT BUTYLAMINE FORMUL LYT C4 H11 N1 RESIDUE LYU 42 CONECT N 3 CA HN H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 3 CE C1' HNZ CONECT C1' 4 NZ C2' H1' H1'A CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' C4' H3' H3'A CONECT C4' 4 C3' C5' C6' H4' CONECT C5' 4 C4' H5' H5'A H5'B CONECT C6' 4 C4' H6' H6'A H6'B CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HNZ 1 NZ CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5'B 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H6'B 1 C6' CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET LYU 42 HETNAM LYU N~6~-(4-methylpentyl)-L-lysine FORMUL LYU C12 H26 N2 O2 RESIDUE LYV 41 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB ND H8 H9 CONECT ND 3 CG CE H10 CONECT CE 3 ND CZ O7 CONECT CZ 4 CE N1 H11 H12 CONECT N1 3 CZ C2 H13 CONECT C2 3 N1 OZ1 C4 CONECT OZ1 1 C2 CONECT C4 4 C2 C5 N6 H14 CONECT C5 4 C4 O1 H15 H16 CONECT N6 3 C4 H17 H18 CONECT O7 1 CE CONECT P 4 O1 O2 O3 O4 CONECT O1 2 C5 P CONECT O2 1 P CONECT O3 2 P H20 CONECT O4 2 P H21 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 ND CONECT H11 1 CZ CONECT H12 1 CZ CONECT H13 1 N1 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 N6 CONECT H18 1 N6 CONECT H20 1 O3 CONECT H21 1 O4 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET LYV 41 HETNAM LYV O-phosphono-L-seryl-N-[(3S)-3-amino-3-carboxypropyl]gly HETNAM 2 LYV cinamide FORMUL LYV C9 H19 N4 O8 P1 RESIDUE LYW 21 CONECT C1 4 N C C2 H1 CONECT N 3 C1 HN1 HN2 CONECT C 3 C1 O H CONECT O 1 C CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT H1 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT H 1 C CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET LYW 21 HETNAM LYW 1-AMINO-1-CARBONYL PENTANE FORMUL LYW C6 H13 N1 O1 RESIDUE LYX 114 CONECT O1 1 P2 CONECT P2 4 O1 O3 O38 O39 CONECT O3 2 P2 P4 CONECT P4 4 O3 O5 O36 O37 CONECT O5 2 P4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 C8 C9 C10 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C7 O11 C12 H10 CONECT O11 2 C10 H11 CONECT C12 3 C10 N13 O35 CONECT N13 3 C12 C14 H13 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 N17 O34 CONECT N17 3 C16 C18 H17 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 S20 H191 H192 CONECT S20 2 C19 C21 CONECT C21 4 S20 C22 C23 H211 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C21 NZ O33 CONECT NZ 3 C23 CE HZ CONECT CE 4 NZ CD HE3 HE2 CONECT CD 4 CE CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT O33 1 C23 CONECT O34 1 C16 CONECT O35 1 C12 CONECT O36 1 P4 CONECT O37 2 P4 H37 CONECT O38 2 P2 H38 CONECT O39 2 P2 C40 CONECT C40 4 O39 C41 H401 H402 CONECT C41 4 C40 C42 O61 H41 CONECT C42 4 C41 O43 C48 H42 CONECT O43 2 C42 P44 CONECT P44 4 O43 O45 O46 O47 CONECT O45 1 P44 CONECT O46 2 P44 H46 CONECT O47 2 P44 H47 CONECT C48 4 C42 O49 C50 H48 CONECT O49 2 C48 H49 CONECT C50 4 C48 N51 O61 H50 CONECT N51 3 C50 C52 C55 CONECT C52 3 N51 N53 H52 CONECT N53 2 C52 C54 CONECT C54 3 N53 C55 C59 CONECT C55 3 N51 C54 N56 CONECT N56 2 C55 C57 CONECT C57 3 N56 N58 H57 CONECT N58 2 C57 C59 CONECT C59 3 C54 N58 N60 CONECT N60 3 C59 H601 H602 CONECT O61 2 C41 C50 CONECT OXT 2 C HXT CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HZ 1 NZ CONECT HE3 1 CE CONECT HE2 1 CE CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT H37 1 O37 CONECT H38 1 O38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H46 1 O46 CONECT H47 1 O47 CONECT H48 1 C48 CONECT H49 1 O49 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H57 1 C57 CONECT H601 1 N60 CONECT H602 1 N60 CONECT HXT 1 OXT END HET LYX 114 HETNAM LYX N''-(2-COENZYME A)-PROPANOYL-LYSINE FORMUL LYX C30 H52 N9 O19 P3 S1 RESIDUE LYZ 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE OH HD CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT OH 2 CD HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HH 1 OH CONECT HXT 1 OXT END HET LYZ 25 HETNAM LYZ 5-HYDROXYLYSINE FORMUL LYZ C6 H14 N2 O3 RESIDUE LZ0 37 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT O1 2 C1 C3' CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O1' 1 C5' CONECT C5' 3 O1' C4' H1A CONECT C4' 4 C5' N1' H4'1 H4'2 CONECT N1' 3 C4' C1' N2' CONECT C1' 3 N1' C3' C2' CONECT C3' 4 O1 C1' H3'1 H3'2 CONECT C2' 3 C1' N3' H2' CONECT N3' 2 C2' N2' CONECT N2' 2 N1' N3' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H2' 1 C2' CONECT H1A 1 C5' END HET LZ0 37 HETNAM LZ0 [1-(2-oxoethyl)-1H-1,2,3-triazol-5-yl]methyl 6-deoxy-al HETNAM 2 LZ0 pha-L-galactopyranoside FORMUL LZ0 C11 H17 N3 O6 RESIDUE LZ1 15 CONECT C1 3 C2 C6 N CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N 3 C1 N2 H CONECT C9 3 C2 N2 H9 CONECT N2 2 N C9 CONECT H6 1 C6 CONECT H 1 N CONECT H3 1 C3 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H5 1 C5 END HET LZ1 15 HETNAM LZ1 1H-indazole FORMUL LZ1 C7 H6 N2 RESIDUE LZ2 24 CONECT N1 3 S2 H1N1 H1N2 CONECT S2 4 N1 O3 O4 C5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C5 3 S2 C6 C15 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 O11 C12 CONECT O11 2 C10 H11 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C5 C9 C14 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET LZ2 24 HETNAM LZ2 5-hydroxynaphthalene-1-sulfonamide FORMUL LZ2 C10 H9 N1 O3 S1 RESIDUE LZ3 34 CONECT N1 3 C2 C8 H1 CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 N12 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C16 H7 CONECT C9 3 C3 C4 C16 CONECT O11 1 C2 CONECT N12 2 C3 N17 CONECT N17 3 N12 C16 H17 CONECT C20 3 C21 C8 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 S27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C8 H24 CONECT S27 4 C22 O28 O29 N30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT N30 3 S27 H301 H302 CONECT C8 3 N1 C20 C24 CONECT C16 3 C7 C9 N17 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H17 1 N17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H301 1 N30 CONECT H302 1 N30 END HET LZ3 34 HETNAM LZ3 N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide FORMUL LZ3 C14 H12 N4 O3 S1 RESIDUE LZ4 27 CONECT N1 3 S2 H1N1 H1N2 CONECT S2 4 N1 O3 O4 C5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C5 3 S2 C6 C18 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 C17 CONECT N9 3 C8 C10 H9 CONECT C10 3 N9 C11 N16 CONECT C11 3 C10 N12 H11 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 CL1 N16 CONECT CL1 1 C14 CONECT N16 2 C10 C14 CONECT C17 3 C8 C18 H17 CONECT C18 3 C5 C17 H18 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H7 1 C7 CONECT H9 1 N9 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H13 1 C13 END HET LZ4 27 HETNAM LZ4 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide FORMUL LZ4 C10 H9 Cl1 N4 O2 S1 RESIDUE LZ5 23 CONECT O1 1 C2 CONECT C2 3 O1 N3 C10 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C2 C11 N15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 3 C12 N15 H13 CONECT N15 2 C10 N13 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H13 1 N13 CONECT H12 1 C12 END HET LZ5 23 HETNAM LZ5 N-phenyl-1H-pyrazole-3-carboxamide FORMUL LZ5 C10 H9 N3 O1 RESIDUE LZ6 73 CONECT O37 1 C35 CONECT C35 3 O37 O36 C34 CONECT O36 2 C35 HO36 CONECT C34 4 C35 N38 C33 H34 CONECT N38 3 C34 HN38 HN3A CONECT C33 4 C34 C32 H33 H33A CONECT C32 4 C33 C30 H32 H32A CONECT C30 3 C32 O31 N29 CONECT O31 1 C30 CONECT N29 3 C30 C21 HN29 CONECT C21 4 N29 C22 C20 H21 CONECT C22 3 C21 O28 N23 CONECT O28 1 C22 CONECT N23 3 C22 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 O27 O26 CONECT O27 2 C25 HO27 CONECT O26 1 C25 CONECT C20 4 C21 S13 H20 H20A CONECT S13 2 C20 C12 CONECT C12 4 S13 C11 H12 H12A CONECT C11 4 C12 N7 H11 H11A CONECT N7 3 C11 C8 C1 CONECT C8 4 N7 C9 H8 H8A CONECT C9 4 C8 CL10 H9 H9A CONECT CL10 1 C9 CONECT C1 3 N7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C14 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C14 4 C4 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 HO19 CONECT HO36 1 O36 CONECT H34 1 C34 CONECT HN38 1 N38 CONECT HN3A 1 N38 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN29 1 N29 CONECT H21 1 C21 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO27 1 O27 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO19 1 O19 END HET LZ6 73 HETSYN LZ6 Chlorambucil-Glutathione Conjugate HETNAM LZ6 L-gamma-glutamyl-S-(2-{[4-(3-carboxypropyl)phenyl](2-ch HETNAM 2 LZ6 loroethyl)amino}ethyl)-L-cysteinylglycine FORMUL LZ6 C24 H35 Cl1 N4 O8 S1 RESIDUE LZ7 30 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 C10 CONECT C6 3 C5 N7 H6 CONECT N7 3 C6 N9 H7 CONECT N9 2 N7 C10 CONECT C10 3 C5 N9 C11 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 3 N13 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 F18 C19 CONECT F18 1 C17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C14 C19 H20 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4 1 N4 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H13 1 N13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H19 1 C19 END HET LZ7 30 HETNAM LZ7 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carbox HETNAM 2 LZ7 amide FORMUL LZ7 C12 H11 F1 N4 O2 RESIDUE LZ8 37 CONECT F1 1 C2 CONECT C2 3 F1 C3 C26 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C25 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 N10 C13 CONECT N10 2 C9 N11 CONECT N11 3 N10 C12 H11 CONECT C12 3 N11 C13 H12 CONECT C13 3 C9 C12 N14 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C23 CONECT C18 3 C17 C20 H18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C25 3 C5 C26 H25 CONECT C26 3 C2 C25 H26 CONECT H3 1 C3 CONECT H26 1 C26 CONECT H4 1 C4 CONECT H6 1 N6 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H11 1 N11 CONECT H14 1 N14 END HET LZ8 37 HETNAM LZ8 N-(4-FLUOROPHENYL)-4-[(PHENYLCARBONYL)AMINO]-1H-PYRAZOL HETNAM 2 LZ8 E-3-CARBOXAMIDE FORMUL LZ8 C17 H13 F1 N4 O2 RESIDUE LZ9 37 CONECT F1 1 C2 CONECT C2 3 F1 C3 C26 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C25 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 N10 C13 CONECT N10 2 C9 N11 CONECT N11 3 N10 C12 H11 CONECT C12 3 N11 C13 H12 CONECT C13 3 C9 C12 N14 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C23 CONECT C18 3 C17 F19 C20 CONECT F19 1 C18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 F24 CONECT F24 1 C23 CONECT C25 3 C5 C26 H25 CONECT C26 3 C2 C25 H26 CONECT H3 1 C3 CONECT H26 1 C26 CONECT H4 1 C4 CONECT H6 1 N6 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H11 1 N11 CONECT H14 1 N14 END HET LZ9 37 HETNAM LZ9 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl HETNAM 2 LZ9 )-1H-pyrazole-3-carboxamide FORMUL LZ9 C17 H11 F3 N4 O2 RESIDUE LZA 42 CONECT C26 4 C25 N24 H261 H262 CONECT C25 4 C26 C5 H251 H252 CONECT C5 4 C25 N6 C4 H5 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 N10 C13 CONECT N10 2 C9 N11 CONECT N11 3 N10 C12 H11 CONECT C12 3 N11 C13 H12 CONECT C13 3 C9 C12 N14 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C23 CONECT C18 3 C17 F19 C20 CONECT F19 1 C18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 F24 CONECT F24 1 C23 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT N24 3 C26 C3 H24 CONECT C3 4 C4 N24 H3C1 H3C2 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 N24 CONECT H5 1 C5 CONECT H6 1 N6 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET LZA 42 HETNAM LZA {[(2,6-difluorophenyl)carbonyl]amino}-N-piperidin-4-yl- HETNAM 2 LZA 1H-pyrazole-3-carboxamide FORMUL LZA C16 H17 F2 N5 O2 RESIDUE LZB 26 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 N4 H2 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 N16 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CL8 N9 CONECT CL8 1 C7 CONECT N9 2 C7 C10 CONECT C10 3 N9 C11 N16 CONECT C11 3 C10 C12 C14 CONECT C12 2 C11 N13 CONECT N13 1 C12 CONECT C14 3 C11 N15 H14 CONECT N15 2 C14 N16 CONECT N16 3 C5 C10 N15 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H4 1 N4 CONECT H6 1 C6 CONECT H14 1 C14 END HET LZB 26 HETNAM LZB 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimid HETNAM 2 LZB ine-3-carbonitrile FORMUL LZB C10 H10 Cl1 N5 RESIDUE LZC 46 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 N4 H2 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 N23 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 N16 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C10 C15 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 C14 H12 CONECT N13 3 C12 H131 H132 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C9 C14 H151 H152 CONECT N16 2 C7 C17 CONECT C17 3 N16 C18 N23 CONECT C18 3 C17 C19 C21 CONECT C19 2 C18 N20 CONECT N20 1 C19 CONECT C21 3 C18 N22 H21 CONECT N22 2 C21 N23 CONECT N23 3 C5 C17 N22 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H4 1 N4 CONECT H6 1 C6 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H21 1 C21 END HET LZC 46 HETNAM LZC 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZO HETNAM 2 LZC LO[1,5-A]PYRIMIDINE-3-CARBONITRILE FORMUL LZC C16 H23 N7 RESIDUE LZD 42 CONECT C2 4 C3 N26 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 N6 C25 H5 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 N10 C13 CONECT N10 2 C9 N11 CONECT N11 3 N10 C12 H11 CONECT C12 3 N11 C13 H12 CONECT C13 3 C9 C12 N14 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C23 CONECT C18 3 C17 F19 C20 CONECT F19 1 C18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 F24 CONECT F24 1 C23 CONECT C25 4 C5 N26 H251 H252 CONECT N26 3 C2 C25 H26 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H26 1 N26 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6 1 N6 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H11 1 N11 CONECT H14 1 N14 END HET LZD 42 HETNAM LZD 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperid HETNAM 2 LZD in-3-yl]-1H-pyrazole-3-carboxamide FORMUL LZD C16 H17 F2 N5 O2 RESIDUE LZE 42 CONECT C26 4 C25 N24 H261 H262 CONECT C25 4 C26 C5 H251 H252 CONECT C5 4 C25 N6 C4 H5 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 N10 C13 CONECT N10 2 C9 N11 CONECT N11 3 N10 C12 H11 CONECT C12 3 N11 C13 H12 CONECT C13 3 C9 C12 N14 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C23 CONECT C18 3 C17 C20 CL7 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 CL1 CONECT C4 4 C5 C3 H4C1 H4C2 CONECT N24 3 C26 C3 H24 CONECT C3 4 C4 N24 H3C1 H3C2 CONECT CL1 1 C23 CONECT CL7 1 C18 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 N24 CONECT H5 1 C5 CONECT H6 1 N6 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET LZE 42 HETNAM LZE 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-y HETNAM 2 LZE l-1H-pyrazole-3-carboxamide FORMUL LZE C16 H17 Cl2 N5 O2 RESIDUE LZF 56 CONECT F32 1 C17 CONECT C17 3 F32 C11 C16 CONECT C11 3 C17 C9 H11 CONECT C9 3 C11 N1 C26 CONECT N1 3 C9 C21 C8 CONECT C21 3 N1 C29 H21 CONECT C29 3 C21 C30 H29 CONECT C30 3 C29 C23 H30 CONECT C23 3 C30 C8 H23 CONECT C8 3 N1 C23 O25 CONECT O25 1 C8 CONECT C26 3 C9 C28 H26 CONECT C28 3 C26 C16 H28 CONECT C16 3 C17 C28 N15 CONECT N15 3 C16 C14 H15 CONECT C14 3 N15 O27 C22 CONECT O27 1 C14 CONECT C22 4 C14 N4 H221 H222 CONECT N4 3 C22 C20 C18 CONECT C20 4 N4 C13 H201 H202 CONECT C13 4 C20 O33 C6 H13 CONECT O33 2 C13 C34 CONECT C34 4 O33 H341 H342 H343 CONECT C18 4 N4 C6 H181 H182 CONECT C6 4 C13 C18 N7 H6 CONECT N7 3 C6 C5 H7 CONECT C5 3 N7 O24 C2 CONECT O24 1 C5 CONECT C2 3 C5 C12 S3 CONECT C12 3 C2 C19 H12 CONECT C19 3 C12 C10 H19 CONECT S3 2 C2 C10 CONECT C10 3 C19 S3 CL1 CONECT CL1 1 C10 CONECT H11 1 C11 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H15 1 N15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H13 1 C13 CONECT H6 1 C6 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H7 1 N7 CONECT H12 1 C12 CONECT H19 1 C19 END HET LZF 56 HETNAM LZF 5-chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2 HETNAM 2 LZF H)-yl)phenyl]amino}-2-oxoethyl)-4-methoxypyrrolidin-3-y HETNAM 3 LZF l]thiophene-2-carboxamide FORMUL LZF C23 H22 Cl1 F1 N4 O4 S1 RESIDUE LZG 52 CONECT CL1 1 C10 CONECT C10 3 CL1 C19 S3 CONECT C19 3 C10 C13 H19 CONECT C13 3 C19 C2 H13 CONECT S3 2 C10 C2 CONECT C2 3 C13 S3 C5 CONECT C5 3 C2 O24 N7 CONECT O24 1 C5 CONECT N7 3 C5 C6 H7 CONECT C6 4 N7 C12 C18 H6 CONECT C12 4 C6 F32 C20 H12 CONECT F32 1 C12 CONECT C20 4 C12 N4 H201 H202 CONECT C18 4 C6 N4 H181 H182 CONECT N4 3 C20 C18 C22 CONECT C22 4 N4 C14 H221 H222 CONECT C14 3 C22 O27 N15 CONECT O27 1 C14 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C17 C28 CONECT C17 3 C16 F33 C11 CONECT F33 1 C17 CONECT C28 3 C16 C26 H28 CONECT C26 3 C28 C9 H26 CONECT C9 3 C26 C11 N1 CONECT C11 3 C17 C9 H11 CONECT N1 3 C9 C8 C21 CONECT C8 3 N1 O25 C23 CONECT O25 1 C8 CONECT C23 3 C8 C30 H23 CONECT C30 3 C23 C29 H30 CONECT C29 3 C30 C21 H29 CONECT C21 3 N1 C29 H21 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H7 1 N7 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H15 1 N15 CONECT H28 1 C28 CONECT H11 1 C11 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H30 1 C30 CONECT H29 1 C29 END HET LZG 52 HETNAM LZG 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- HETNAM 2 LZG 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL HETNAM 3 LZG ]-METHYL}-PYRROLIDIN-3-YL)-AMIDE FORMUL LZG C22 H19 Cl1 F2 N4 O3 S1 RESIDUE LZH 56 CONECT F32 1 C17 CONECT C17 3 F32 C11 C16 CONECT C11 3 C17 C9 H11 CONECT C9 3 C11 N1 C26 CONECT N1 3 C9 C21 C8 CONECT C21 3 N1 C29 H21 CONECT C29 3 C21 C30 H29 CONECT C30 3 C29 C23 H30 CONECT C23 3 C30 C8 H23 CONECT C8 3 N1 C23 O25 CONECT O25 1 C8 CONECT C26 3 C9 C28 H26 CONECT C28 3 C26 C16 H28 CONECT C16 3 C17 C28 N15 CONECT N15 3 C16 C14 H15 CONECT C14 3 N15 O27 C22 CONECT C13 4 C24 C20 N7 H13 CONECT O27 1 C14 CONECT C24 4 C13 C15 H241 H242 CONECT C22 4 C14 N4 H221 H222 CONECT N4 3 C22 C20 C15 CONECT C20 4 C13 N4 H201 H202 CONECT O33 2 C34 H33 CONECT C34 4 O33 C15 H341 H342 CONECT N7 3 C13 C5 H7 CONECT C5 3 N7 O24 C2 CONECT O24 1 C5 CONECT C2 3 C5 C12 S3 CONECT C12 3 C2 C19 H12 CONECT C19 3 C12 C10 H19 CONECT S3 2 C2 C10 CONECT C10 3 C19 S3 CL1 CONECT CL1 1 C10 CONECT C15 4 C24 N4 C34 HA CONECT H11 1 C11 CONECT H26 1 C26 CONECT H21 1 C21 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H15 1 N15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H13 1 C13 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H7 1 N7 CONECT HA 1 C15 CONECT H33 1 O33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H12 1 C12 CONECT H19 1 C19 END HET LZH 56 HETNAM LZH 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3R,5S)-1-{[2-FLU HETNAM 2 LZH ORO-4-(2-OXO-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-5-H HETNAM 3 LZH YDROXYMETHYL-PYRROLIDIN-3-YL)-AMIDE FORMUL LZH C23 H22 Cl1 F1 N4 O4 S1 RESIDUE LZI 66 CONECT O30 1 C7 CONECT C7 3 O30 C28 N2 CONECT C28 3 C7 C36 H28 CONECT C36 3 C28 C35 H36 CONECT C35 3 C36 C24 H35 CONECT C24 3 C35 N2 H24 CONECT N2 3 C7 C24 C8 CONECT C8 3 N2 C11 C31 CONECT C11 3 C8 C19 H11 CONECT C19 3 C11 F39 C18 CONECT F39 1 C19 CONECT C31 3 C8 C34 H31 CONECT C34 3 C31 C18 H34 CONECT C18 3 C19 C34 N15 CONECT N15 3 C18 C12 H15 CONECT C12 3 N15 O33 C16 CONECT O33 1 C12 CONECT C16 4 C12 N1 H161 H162 CONECT N1 3 C16 C5 C21 CONECT C5 4 N1 C10 C20 H5 CONECT C10 3 C5 N23 O32 CONECT N23 3 C10 C37 H23 CONECT O32 1 C10 CONECT C21 4 N1 C17 H211 H212 CONECT C17 4 C21 C20 N13 H17 CONECT C20 4 C5 C17 H201 H202 CONECT N13 3 C17 C6 H13 CONECT C6 3 N13 O29 C3 CONECT O29 1 C6 CONECT C3 3 C6 C14 S4 CONECT C14 3 C3 C22 H14 CONECT C22 3 C14 C9 H22 CONECT C9 3 C22 S4 CL3 CONECT S4 2 C3 C9 CONECT CL3 1 C9 CONECT C37 4 N23 C25 H371 H372 CONECT C25 4 C37 C27 C26 H25 CONECT C27 4 C25 C26 H271 H272 CONECT C26 4 C25 C27 H261 H262 CONECT H28 1 C28 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H24 1 C24 CONECT H11 1 C11 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H5 1 C5 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 N23 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H17 1 C17 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 END HET LZI 66 HETNAM LZI (4R)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-N-(cycl HETNAM 2 LZI opropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl HETNAM 3 LZI )phenyl]amino}-2-oxoethyl)-L-prolinamide FORMUL LZI C27 H27 Cl1 F1 N5 O4 S1 RESIDUE LZJ 29 CONECT BR2 1 C18 CONECT C18 3 BR2 C17 C12 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 BR1 C12 CONECT BR1 1 C14 CONECT C12 3 C18 C14 C9 CONECT C9 3 C12 C10 C8 CONECT C10 3 C9 C5 H10 CONECT C5 3 C10 C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C8 3 C9 N13 N7 CONECT N13 3 C8 H131 H132 CONECT N7 2 C8 C4 CONECT C4 3 C5 N7 N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N11 CONECT N11 3 C2 H111 H112 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H111 1 N11 CONECT H112 1 N11 END HET LZJ 29 HETNAM LZJ 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamin HETNAM 2 LZJ e FORMUL LZJ C13 H9 Br2 N5 RESIDUE LZK 37 CONECT N20 3 C19 H201 H202 CONECT C19 3 N20 N17 N18 CONECT N17 2 C19 C15 CONECT N18 2 C19 C16 CONECT C16 3 N18 C11 H16 CONECT C11 3 C16 C15 C5 CONECT C15 3 N17 C11 N12 CONECT N12 2 C15 C6 CONECT C6 3 N12 N13 C2 CONECT N13 3 C6 H131 H132 CONECT C5 3 C11 C2 H5 CONECT C2 3 C6 C5 C1 CONECT C1 3 C2 C4 C3 CONECT C4 3 C1 O1 C9 CONECT O1 2 C4 C45 CONECT C45 4 O1 H451 H452 H453 CONECT C3 3 C1 O7 C7 CONECT O7 2 C3 C43 CONECT C43 4 O7 H431 H432 H433 CONECT C7 3 C3 C14 H7 CONECT C14 3 C7 C9 H14 CONECT C9 3 C4 C14 H9 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H16 1 C16 CONECT H5 1 C5 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H9 1 C9 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H7 1 C7 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H14 1 C14 END HET LZK 37 HETNAM LZK 6-(2,6-DIMETHOXYPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,7-DIAM HETNAM 2 LZK INE FORMUL LZK C15 H15 N5 O2 RESIDUE LZL 37 CONECT N22 3 C21 H221 H222 CONECT C21 3 N22 N20 N18 CONECT N20 2 C21 C15 CONECT C15 3 N20 C9 H15 CONECT C9 3 C15 C4 C12 CONECT C4 3 C9 C1 H4 CONECT N18 2 C21 C12 CONECT C12 3 C9 N18 N6 CONECT N6 2 C12 C2 CONECT C2 3 N6 N5 C1 CONECT N5 3 C2 C11 C10 CONECT C11 4 N5 C17 H111 H112 CONECT C17 3 C11 C16 H17 CONECT C16 3 C17 C10 H16 CONECT C10 4 N5 C16 H101 H102 CONECT C1 3 C4 C2 C3 CONECT C3 3 C1 C8 C7 CONECT C8 3 C3 C14 H8 CONECT C14 3 C8 C19 H14 CONECT C19 3 C14 C13 H19 CONECT C13 3 C19 C7 H13 CONECT C7 3 C3 C13 H7 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H15 1 C15 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H13 1 C13 END HET LZL 37 HETNAM LZL 7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimi HETNAM 2 LZL din-2-amine FORMUL LZL C17 H15 N5 RESIDUE LZM 15 CONECT N1 1 C2 CONECT C2 2 N1 C3 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 N6 CONECT N6 3 N5 C7 C11 CONECT C7 3 N6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C11 CONECT C11 3 C3 N6 N10 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET LZM 15 HETNAM LZM PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE FORMUL LZM C7 H4 N4 RESIDUE LZP 82 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 O1 H7 H7A CONECT C8 3 C9 C13 O1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 3 C12 C15 O2 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 O3 CONECT C17 3 C16 N1 O4 CONECT C18 4 C19 N1 H18 H18A CONECT C19 4 C18 N2 H19 H19A CONECT C20 4 C21 N2 H20 H20A CONECT C21 4 C20 N1 H21 H21A CONECT N1 3 C17 C18 C21 CONECT N2 3 C19 C20 C22 CONECT O1 2 C7 C8 CONECT O2 1 C14 CONECT O3 1 C16 CONECT O4 1 C17 CONECT C22 3 N2 C23 O5 CONECT C23 3 C22 C24 O6 CONECT C24 4 C23 C25 H24 H24A CONECT C25 3 C24 C27 O7 CONECT C26 3 C27 C31 H26 CONECT C27 3 C25 C26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 O8 CONECT C32 4 C34 O8 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C32 C33 C35 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT O5 1 C22 CONECT O6 1 C23 CONECT O7 1 C25 CONECT O8 2 C31 C32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET LZP 82 HETNAM LZP 4,4'-piperazine-1,4-diylbis{1-[3-(benzyloxy)phenyl]-4-o HETNAM 2 LZP xobutane-1,3-dione} FORMUL LZP C38 H34 N2 O8 RESIDUE LZQ 50 CONECT C01 3 C02 C06 H01 CONECT C07 3 O02 C06 C08 CONECT C09 3 C10 O10 C08 CONECT C10 3 C09 O01 O11 CONECT C13 3 C14 C18 C11 CONECT C19 3 C20 C24 C12 CONECT N01 3 C04 C11 C12 CONECT O01 1 C10 CONECT C02 3 C01 C03 H02 CONECT C14 3 C13 C15 H14 CONECT C20 3 C19 C21 H20 CONECT O02 1 C07 CONECT O10 1 C09 CONECT O11 2 C10 HO11 CONECT C03 3 C02 C04 H03 CONECT C15 3 C14 C16 H15 CONECT C21 3 C20 C22 H21 CONECT C04 3 N01 C03 C05 CONECT C16 3 C15 C17 H16 CONECT C22 3 C21 C23 H22 CONECT C05 3 C04 C06 H05 CONECT C17 3 C16 C18 H17 CONECT C23 3 C22 C24 H23 CONECT C06 3 C01 C07 C05 CONECT C18 3 C13 C17 H18 CONECT C24 3 C19 C23 H24 CONECT C08 4 C07 C09 H08 H08A CONECT C11 4 C13 N01 H11 H11A CONECT C12 4 C19 N01 H12 H12A CONECT H01 1 C01 CONECT H02 1 C02 CONECT H14 1 C14 CONECT H20 1 C20 CONECT HO11 1 O11 CONECT H03 1 C03 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H05 1 C05 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 END HET LZQ 50 HETNAM LZQ 4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid FORMUL LZQ C24 H21 N1 O4 RESIDUE LZR 59 CONECT O29 1 C26 CONECT C26 3 O29 N28 C22 CONECT N28 3 C26 C30 C27 CONECT C30 4 N28 C31 H301 H302 CONECT C31 4 C30 C32 C33 H31 CONECT C32 4 C31 C33 H32 H34 CONECT C33 4 C31 C32 H33 H35 CONECT C27 3 N28 C23 H27 CONECT C23 3 C27 C19 H23 CONECT C19 3 C23 C22 C15 CONECT C22 3 C26 C19 C20 CONECT C20 4 C22 C16 H201 H202 CONECT C15 4 C19 N12 H151 H152 CONECT N12 3 C15 C16 C7 CONECT C16 4 C20 N12 H161 H162 CONECT C7 3 N12 N3 N10 CONECT N3 2 C7 C1 CONECT C1 3 N3 C2 C4 CONECT C2 3 C1 C5 C6 CONECT C5 3 C2 C9 H5 CONECT C6 3 C2 O11 N10 CONECT O11 1 C6 CONECT N10 3 C7 C6 H10 CONECT C4 3 C1 C8 H4 CONECT C8 3 C4 O13 C9 CONECT O13 2 C8 C17 CONECT C17 4 O13 H171 H172 H173 CONECT C9 3 C5 C8 O14 CONECT O14 2 C9 C18 CONECT C18 4 O14 C21 H181 H182 CONECT C21 4 C18 C24 C25 H21 CONECT C24 3 C21 C25 H24 CONECT C25 3 C21 C24 H25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H23 1 C23 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H10 1 N10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H34 1 C32 CONECT H35 1 C33 END HET LZR 59 HETNAM LZR 6-(CYCLOPROP-2-EN-1-YLMETHOXY)-2-[6-(CYCLOPROPYLMETHYL) HETNAM 2 LZR -5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]-7- HETNAM 3 LZR METHOXYQUINAZOLIN-4(3H)-ONE FORMUL LZR C25 H26 N4 O4 RESIDUE LZS 73 CONECT F85 1 C83 CONECT C83 4 F85 F81 F83 C16 CONECT F81 1 C83 CONECT F83 1 C83 CONECT C16 4 C83 S12 H161 H162 CONECT S12 4 C16 O18 O17 N8 CONECT O18 1 S12 CONECT O17 1 S12 CONECT N8 3 S12 C3 H8 CONECT C3 3 N8 C1 N7 CONECT C1 3 C3 C2 C4 CONECT C2 3 C1 C6 N5 CONECT C6 3 C2 C11 H6 CONECT C11 3 C6 O15 C9 CONECT O15 2 C11 C22 CONECT C22 4 O15 H221 H222 H223 CONECT C9 3 C11 O13 C4 CONECT O13 2 C9 C19 CONECT C19 4 O13 C23 H191 H192 CONECT C23 4 C19 C27 C26 H23 CONECT C27 4 C23 C26 H271 H272 CONECT C26 4 C23 C27 H261 H262 CONECT C4 3 C1 C9 H4 CONECT N5 2 C2 C10 CONECT C10 3 N5 N7 N14 CONECT N7 2 C3 C10 CONECT N14 3 C10 C20 C21 CONECT C20 4 N14 C24 H201 H202 CONECT C24 3 C20 C29 C28 CONECT C29 3 C24 C31 H29 CONECT C31 3 C29 N32 H31 CONECT N32 3 C31 C34 C30 CONECT C34 4 N32 C35 H341 H342 CONECT C35 4 C34 C37 C36 H35 CONECT C37 4 C35 H371 H372 H373 CONECT C36 4 C35 H361 H362 H363 CONECT C30 3 N32 O33 C28 CONECT O33 1 C30 CONECT C28 3 C24 C30 C25 CONECT C25 4 C28 C21 H251 H252 CONECT C21 4 N14 C25 H211 H212 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H8 1 N8 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H251 1 C25 CONECT H252 1 C25 END HET LZS 73 HETNAM LZS N-{6-(CYCLOPROPYLMETHOXY)-7-METHOXY-2-[6-(2-METHYLPROPY HETNAM 2 LZS L)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]Q HETNAM 3 LZS UINAZOLIN-4-YL}-2,2,2-TRIFLUOROETHANESULFONAMIDE FORMUL LZS C27 H32 F3 N5 O5 S1 RESIDUE LZT 82 CONECT C1 3 C2 C8 C12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O4 C6 CONECT O4 2 C3 C5 CONECT C5 4 O4 H5 H5A H5B CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C1 C7 C9 CONECT C9 3 C8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C1 C11 C13 H12 CONECT C13 4 C12 C42 H13 H13A CONECT C14 4 C15 H14 H14A H14B CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 C18 N22 H21 H21A CONECT N22 3 C21 C23 HN22 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C26 N27 H25 CONECT C26 4 C25 C28 H26 H26A CONECT N27 3 C25 C29 HN27 CONECT C28 4 C26 C36 H28 H28A CONECT C29 3 N27 O30 C31 CONECT O30 1 C29 CONECT C31 4 C29 N32 C33 H31 CONECT N32 3 C31 C42 HN32 CONECT C33 4 C31 O34 C35 H33 CONECT O34 2 C33 HO34 CONECT C35 4 C33 H35 H35A H35B CONECT C36 3 C28 C37 C38 CONECT C37 3 C36 C39 H37 CONECT C38 3 C36 C41 H38 CONECT C39 3 C37 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C38 C40 H41 CONECT C42 3 C13 N32 O43 CONECT O43 1 C42 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT HO34 1 O34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET LZT 82 HETNAM LZT N~2~-{[(1S)-6-methoxy-3-oxo-2,3-dihydro-1H-inden-1-yl]a HETNAM 2 LZT cetyl}-N-{(1S)-1-[(4-methylbenzyl)carbamoyl]-3-phenylpr HETNAM 3 LZT opyl}-L-threoninamide FORMUL LZT C34 H39 N3 O6 RESIDUE LZU 51 CONECT CAA 4 NAV H1 H2 H3 CONECT CAB 4 SAX H4 H5 H6 CONECT CAC 3 CAD CAH H7 CONECT CAD 3 CAC CAI H8 CONECT CAE 4 CAF CAG H9 H10 CONECT CAF 4 CAE CAM H11 H12 CONECT CAG 4 CAE CAP H13 H14 CONECT CAH 3 CAC CAR H15 CONECT CAI 3 CAD CAT H16 CONECT CAJ 3 CAK CAQ H17 CONECT CAK 3 CAJ CAU H18 CONECT CAL 4 CAN CAP H19 H20 CONECT CAM 4 CAF NAV H21 H22 CONECT CAN 4 CAL NAW H23 H24 CONECT CAO 3 CAQ CAS H25 CONECT CAP 4 CAG CAL NAV H26 CONECT CAQ 3 CAJ CAO SAX CONECT CAR 3 CAH CAT NAW CONECT CAS 3 CAO CAU NAW CONECT CAT 3 CAI CAR SAY CONECT CAU 3 CAK CAS SAY CONECT NAV 3 CAA CAM CAP CONECT NAW 3 CAN CAR CAS CONECT SAX 2 CAB CAQ CONECT SAY 2 CAT CAU CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 CAD CONECT H9 1 CAE CONECT H10 1 CAE CONECT H11 1 CAF CONECT H12 1 CAF CONECT H13 1 CAG CONECT H14 1 CAG CONECT H15 1 CAH CONECT H16 1 CAI CONECT H17 1 CAJ CONECT H18 1 CAK CONECT H19 1 CAL CONECT H20 1 CAL CONECT H21 1 CAM CONECT H22 1 CAM CONECT H23 1 CAN CONECT H24 1 CAN CONECT H25 1 CAO CONECT H26 1 CAP END HET LZU 51 HETSYN LZU Thioridazine HETNAM LZU 10-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulf HETNAM 2 LZU anyl)-10H-phenothiazine FORMUL LZU C21 H26 N2 S2 RESIDUE LZZ 56 CONECT CAR 4 CAQ HAU HAV HAT CONECT CAQ 4 CAR CAS CAJ CAM CONECT CAS 4 CAQ CAT HAX HAW CONECT CAT 4 CAS CAU HAY HAZ CONECT CAU 4 CAT CAV CAI HA0 CONECT CAV 4 CAU CAW CAA CAF CONECT CAW 4 CAV HA2 HA3 HA1 CONECT CAA 4 CAV CAB HAB HAA CONECT CAB 4 CAA CAC HAC HAD CONECT CAC 4 CAB OAD CAE HAE CONECT OAD 2 CAC HA4 CONECT CAE 4 CAC CAF HAG HAF CONECT CAF 3 CAV CAE CAG CONECT CAG 3 CAF CAH HAH CONECT CAH 4 CAG CAI HAI HAJ CONECT CAI 4 CAU CAH CAJ HAK CONECT CAJ 4 CAQ CAI CAK HAL CONECT CAK 4 CAJ CAL HAN HAM CONECT CAL 4 CAK CAM HAO HAP CONECT CAM 4 CAQ CAL OAX CAN CONECT OAX 2 CAM HA5 CONECT CAN 3 CAM OAO CAP CONECT OAO 1 CAN CONECT CAP 4 CAN HAR HAQ HAS CONECT HAU 1 CAR CONECT HAV 1 CAR CONECT HAT 1 CAR CONECT HAX 1 CAS CONECT HAW 1 CAS CONECT HAY 1 CAT CONECT HAZ 1 CAT CONECT HA0 1 CAU CONECT HA2 1 CAW CONECT HA3 1 CAW CONECT HA1 1 CAW CONECT HAB 1 CAA CONECT HAA 1 CAA CONECT HAC 1 CAB CONECT HAD 1 CAB CONECT HAE 1 CAC CONECT HA4 1 OAD CONECT HAG 1 CAE CONECT HAF 1 CAE CONECT HAH 1 CAG CONECT HAI 1 CAH CONECT HAJ 1 CAH CONECT HAK 1 CAI CONECT HAL 1 CAJ CONECT HAN 1 CAK CONECT HAM 1 CAK CONECT HAO 1 CAL CONECT HAP 1 CAL CONECT HA5 1 OAX CONECT HAR 1 CAP CONECT HAQ 1 CAP CONECT HAS 1 CAP END HET LZZ 56 HETSYN LZZ 17-Hydroxypregnenolone HETNAM LZZ (3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one FORMUL LZZ C21 H32 O3 RESIDUE M00 40 CONECT CAA 4 CAI H1 H2 H3 CONECT CAI 4 CAA CAU H4 H5 CONECT CAU 4 CAI CAJ NAN H6 CONECT CAJ 4 CAU OAD H7 H8 CONECT OAD 2 CAJ H9 CONECT NAN 3 CAU CAP H10 CONECT CAP 3 NAN OAB CAK CONECT OAB 1 CAP CONECT CAK 4 CAP CAL H11 H12 CONECT CAL 4 CAK CAQ H13 H14 CONECT CAQ 3 CAL NAM NAO CONECT NAM 2 CAQ CAS CONECT CAS 3 NAM CAG CAT CONECT CAG 3 CAS CAE H15 CONECT CAE 3 CAG CAF H16 CONECT CAF 3 CAE CAH H17 CONECT CAH 3 CAF CAT H18 CONECT CAT 3 CAS CAH CAR CONECT CAR 3 CAT OAC NAO CONECT OAC 1 CAR CONECT NAO 3 CAQ CAR H19 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAI CONECT H5 1 CAI CONECT H6 1 CAU CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 OAD CONECT H10 1 NAN CONECT H11 1 CAK CONECT H12 1 CAK CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAG CONECT H16 1 CAE CONECT H17 1 CAF CONECT H18 1 CAH CONECT H19 1 NAO END HET M00 40 HETNAM M00 N-[(2S)-1-hydroxybutan-2-yl]-3-(4-oxo-3,4-dihydroquinaz HETNAM 2 M00 olin-2-yl)propanamide FORMUL M00 C15 H19 N3 O3 RESIDUE M01 33 CONECT N1 2 C2 C7 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C7 N7 CONECT C7 3 N1 C5 N6 CONECT C9 4 C10 N10 H9C1 H9C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT C10 4 C9 C15 C11 H10 CONECT C15 4 C10 C14 H151 H152 CONECT C14 4 C15 N6 H141 H142 CONECT C12 4 C11 N6 H121 H122 CONECT N10 3 C9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT N6 3 C7 C14 C12 CONECT H2 1 C2 CONECT H9 1 N9 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 END HET M01 33 HETNAM M01 1-[1-(9H-purin-6-yl)piperidin-4-yl]methanamine FORMUL M01 C11 H16 N6 RESIDUE M02 30 CONECT CAK 4 CAM CAP HAK1 HAK2 CONECT CAM 4 CAK CAO N10 HAM CONECT CAP 4 CAK N6 HAP1 HAP2 CONECT CAO 4 CAM C7 HAO1 HAO2 CONECT C7 4 CAO N6 H7C1 H7C2 CONECT N6 3 CAP C7 C6 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C4 3 C5 N9 N3 CONECT N9 3 C4 C8 H9 CONECT C8 3 N7 N9 H8 CONECT N10 3 CAM H101 H102 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HAM 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT H101 1 N10 CONECT H102 1 N10 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT H2 1 C2 CONECT H9 1 N9 CONECT H8 1 C8 END HET M02 30 HETNAM M02 1-(9H-purin-6-yl)piperidin-4-amine FORMUL M02 C10 H14 N6 RESIDUE M03 44 CONECT N1 3 C2 C8 C16 CONECT C2 4 N1 C3 H2C1 HA2 CONECT C3 4 C2 C4 HA1 HB2 CONECT C4 4 C3 C5 C7 C9 CONECT C5 4 C4 N6 HB1 HC2 CONECT N6 3 C5 HC1 HD2 CONECT C7 4 C4 C8 H7C1 H7C2 CONECT C8 4 N1 C7 H8C1 H8C2 CONECT C9 3 C4 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 CL1 C14 CONECT CL1 1 C12 CONECT C14 3 C12 C15 H14 CONECT C15 3 C9 C14 H15 CONECT C16 3 N1 N17 C24 CONECT N17 2 C16 C18 CONECT C18 3 N17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 C24 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C16 C20 C23 CONECT H2C1 1 C2 CONECT HA2 1 C2 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT HA1 1 C3 CONECT HB2 1 C3 CONECT HB1 1 C5 CONECT HC2 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HC1 1 N6 CONECT HD2 1 N6 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 END HET M03 44 HETNAM M03 1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-y HETNAM 2 M03 l)piperidin-4-yl]methanamine FORMUL M03 C18 H20 Cl1 N5 RESIDUE M04 47 CONECT N1 3 C2 C8 C16 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C5 4 N6 C4 H5C1 H5C2 CONECT N6 3 C5 H6N1 H6N2 CONECT C7 4 C8 C4 H7C1 H7C2 CONECT C8 4 N1 C7 H8C1 H8C2 CONECT C9 3 C10 C15 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 CL1 C14 CONECT CL1 1 C12 CONECT C14 3 C12 C15 H14 CONECT C15 3 C9 C14 H15 CONECT C16 3 N1 N17 C24 CONECT N17 2 C16 C18 CONECT C13 4 C9 C4 H131 H132 CONECT C18 3 N17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 C24 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C16 C20 C23 CONECT C4 4 C3 C5 C7 C13 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 END HET M04 47 HETNAM M04 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-y HETNAM 2 M04 l)piperidin-4-yl]methanamine FORMUL M04 C19 H22 Cl1 N5 RESIDUE M05 45 CONECT N1 3 C8 C2 C16 CONECT C8 4 N1 C3 H8C1 H8C2 CONECT C4 4 C5 C9 H4C1 H4C2 CONECT C5 4 C4 N6 C3 C17 CONECT N6 4 C5 H6N1 H6N2 H4 CONECT C2 4 N1 C17 H2C1 H2C2 CONECT C9 3 C4 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 CL1 C14 CONECT CL1 1 C12 CONECT C14 3 C12 C15 H14 CONECT C15 3 C9 C14 H15 CONECT C16 3 N1 N17 C24 CONECT N17 2 C16 C18 CONECT C18 3 N17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 C24 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C3 4 C8 C5 H3C1 H3C2 CONECT C17 4 C5 C2 H171 H172 CONECT C24 3 C16 C20 C23 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H4 1 N6 END HET M05 45 HETNAM M05 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)p HETNAM 2 M05 iperidin-4-aminium FORMUL M05 C18 H21 Cl1 N5 1+ RESIDUE M06 42 CONECT C 3 C1 C4 C6 CONECT N 3 C2 C3 C22 CONECT O 2 C4 C5 CONECT CL 1 C10 CONECT C1 3 C C2 H1 CONECT C2 3 N C1 H2 CONECT C3 3 N C4 O12 CONECT C4 3 C O C3 CONECT C5 3 O C7 C11 CONECT C6 4 C H16 H26 H36 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 C23 CONECT C9 3 C8 C10 H9 CONECT C10 3 CL C9 C11 CONECT C11 3 C5 C10 H11 CONECT O12 1 C3 CONECT C13 3 N14 C17 C22 CONECT N14 3 C13 N15 HN14 CONECT N15 2 N14 C16 CONECT C16 3 N15 C17 N18 CONECT C17 3 C13 C16 C21 CONECT N18 2 C16 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C17 C20 H21 CONECT C22 4 N C13 H122 H222 CONECT C23 2 C8 N24 CONECT N24 1 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H36 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HN14 1 N14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H122 1 C22 CONECT H222 1 C22 END HET M06 42 HETNAM M06 3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridi HETNAM 2 M06 n-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile FORMUL M06 C20 H14 Cl1 N5 O2 RESIDUE M07 42 CONECT C15 4 O8 H151 H152 H153 CONECT O8 2 C15 C12 CONECT C12 3 O8 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C8 CONECT C8 3 C9 C7 N1 CONECT C7 4 C8 C1 H71 H72 CONECT N1 2 C8 O7 CONECT O7 2 N1 C1 CONECT C1 4 C7 O7 O5 C2 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET M07 42 HETSYN M07 (1R)-3'-(4-METHOXYPHENYL)-SPIRO[1,5-ANHYDRO-D-GLUCITOL- HETSYN 2 M07 1,5'-ISOXAZOLINE] HETNAM M07 (5R,7R,8S,9S,10R)-7-(HYDROXYMETHYL)-3-(4-METHOXYPHENYL) HETNAM 2 M07 -1,6-DIOXA-2-AZASPIRO[4.5]DEC-2-ENE-8,9,10-TRIOL FORMUL M07 C15 H19 N1 O7 RESIDUE M08 38 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C8 CONECT C8 3 C9 C7 N1 CONECT C7 4 C8 C1 H71 H72 CONECT N1 2 C8 O7 CONECT O7 2 N1 C1 CONECT C1 4 C7 O7 O5 C2 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET M08 38 HETSYN M08 (1R)-3'-phenylspiro[1,5-anhydro-D-glucitol-1,5'-isoxazo HETSYN 2 M08 line] HETNAM M08 (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa- HETNAM 2 M08 2-azaspiro[4.5]dec-2-ene-8,9,10-triol FORMUL M08 C14 H17 N1 O6 RESIDUE M09 42 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N2 C13 CONECT N2 3 C12 O9 O8 CONECT O9 1 N2 CONECT O8 1 N2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C8 CONECT C8 4 C9 C7 N1 H8 CONECT C7 4 C8 C1 H71 H72 CONECT N1 3 C8 O7 HN1 CONECT O7 2 N1 C1 CONECT C1 4 C7 O7 O5 C2 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET M09 42 HETSYN M09 (1R)-3'-(4-nitrophenyl)-spiro[1,5-anhydro-D-glucitol-1, HETSYN 2 M09 5'-isoxazoline] HETNAM M09 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-nitrophenyl HETNAM 2 M09 )-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol FORMUL M09 C14 H18 N2 O8 RESIDUE M0E 215 CONECT ODF 2 CDG C31 CONECT CDG 4 ODF CDH CDK HDG CONECT CDH 3 CDG ODI ODJ CONECT ODI 1 CDH CONECT ODJ 2 CDH HODJ CONECT CDK 4 CDG OBF HDK1 HDK2 CONECT OBF 2 CDK PBI CONECT PBI 4 OBF OBB OAZ OBG CONECT OBB 2 PBI HOBB CONECT OAZ 1 PBI CONECT OBG 2 PBI CAX CONECT CAX 4 OBG OBE CAR HAX CONECT OBE 2 CAX CAQ CONECT CAQ 4 OBE CAW CAO HAQ CONECT CAW 3 CAQ OBD NAU CONECT OBD 1 CAW CONECT NAU 3 CAW HAU1 HAU2 CONECT CAO 4 CAQ OBA CAS CAP CONECT OBA 2 CAO HOBA CONECT CAS 4 CAO HAS1 HAS2 HAS3 CONECT CAP 4 CAO OBH CAR HAP CONECT OBH 2 CAP CAV CONECT CAV 3 OBH OBC NAT CONECT OBC 1 CAV CONECT NAT 3 CAV HAT1 HAT2 CONECT CAR 4 CAX CAP O1 HAR CONECT O1 2 CAR C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT N2 3 C2 CAG HN2 CONECT CAG 3 N2 CAH OAN CONECT CAH 4 CAG HAH1 HAH2 HAH3 CONECT OAN 1 CAG CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 CBJ CONECT CBJ 4 O6 OBS CBK HBJ CONECT OBS 2 CBJ CBN CONECT CBN 4 OBS CBO CBM HBN CONECT CBO 4 CBN OBT HBO1 HBO2 CONECT OBT 2 CBO HOBT CONECT CBM 4 CBN OBR CBL HBM CONECT OBR 2 CBM HOBR CONECT CBL 4 CBM OBQ CBK HBL CONECT OBQ 2 CBL HOBQ CONECT CBK 4 CBJ CBL OBP HBK CONECT OBP 2 CBK HOBP CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 CBU CONECT CBU 4 O4 CBV OCF HBU CONECT CBV 4 CBU CBW NCC HBV CONECT CBW 4 CBV OCD CBX HBW CONECT OCD 2 CBW HOCD CONECT NCC 3 CBV CCA HNCC CONECT CCA 3 NCC CCB OCG CONECT CCB 4 CCA HCB1 HCB2 HCB3 CONECT OCG 1 CCA CONECT OCF 2 CBU CBY CONECT CBY 4 OCF CBZ CBX HBY CONECT CBZ 4 CBY HBZ1 HBZ2 HBZ3 CONECT CBX 4 CBW CBY OCE HBX CONECT OCE 2 CBX CCH CONECT CCH 4 OCE OCP CCI HCH CONECT OCP 2 CCH CCL CONECT CCI 4 CCH OCN CCJ HCI CONECT OCN 2 CCI HOCN CONECT CCJ 4 CCI OCO CCK HCJ CONECT OCO 2 CCJ HOCO CONECT CCK 4 CCJ OCR CCL HCK CONECT OCR 2 CCK HOCR CONECT CCL 4 OCP CCK CCM HCL CONECT CCM 3 CCL OCQ NCS CONECT OCQ 1 CCM CONECT NCS 3 CCM CCT HNCS CONECT CCT 3 NCS CCU CCY CONECT CCU 3 CCT OCV CCW CONECT OCV 1 CCU CONECT CCW 3 CCU CCX HCW CONECT CCX 3 CCW CCY HCX CONECT CCY 3 CCT CCX OCZ CONECT OCZ 2 CCY HOCZ CONECT C31 4 ODF C32 H11 H21 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H41 H42 H43 CONECT C35 4 C33 C36 H51 H52 CONECT C36 4 C35 C7 H361 H362 CONECT C7 3 C36 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 C11 C12 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 H151 H152 CONECT C16 4 C14 C17 H161 H162 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT HDG 1 CDG CONECT HODJ 1 ODJ CONECT HDK1 1 CDK CONECT HDK2 1 CDK CONECT HOBB 1 OBB CONECT HAX 1 CAX CONECT HAQ 1 CAQ CONECT HAU1 1 NAU CONECT HAU2 1 NAU CONECT HOBA 1 OBA CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAP 1 CAP CONECT HAT1 1 NAT CONECT HAT2 1 NAT CONECT HAR 1 CAR CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HN2 1 N2 CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HBJ 1 CBJ CONECT HBN 1 CBN CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HOBT 1 OBT CONECT HBM 1 CBM CONECT HOBR 1 OBR CONECT HBL 1 CBL CONECT HOBQ 1 OBQ CONECT HBK 1 CBK CONECT HOBP 1 OBP CONECT H4 1 C4 CONECT HBU 1 CBU CONECT HBV 1 CBV CONECT HBW 1 CBW CONECT HOCD 1 OCD CONECT HNCC 1 NCC CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCB3 1 CCB CONECT HBY 1 CBY CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBZ3 1 CBZ CONECT HBX 1 CBX CONECT HCH 1 CCH CONECT HCI 1 CCI CONECT HOCN 1 OCN CONECT HCJ 1 CCJ CONECT HOCO 1 OCO CONECT HCK 1 CCK CONECT HOCR 1 OCR CONECT HCL 1 CCL CONECT HNCS 1 NCS CONECT HCW 1 CCW CONECT HCX 1 CCX CONECT HOCZ 1 OCZ CONECT H11 1 C31 CONECT H32 1 C32 CONECT H41 1 C34 CONECT H42 1 C34 CONECT H43 1 C34 CONECT H51 1 C35 CONECT H52 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H21 1 C31 END HET M0E 215 HETSYN M0E MOENOMYCIN HETNAM M0E MOENOMYCIN FORMUL M0E C69 H106 N5 O34 P1 RESIDUE M0H 18 CONECT OXT 1 C CONECT O 2 C HO CONECT C 3 OXT O CA CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB CD CONECT CD 4 SG OE HD1 HD2 CONECT OE 2 CD HE CONECT HO 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 OE END HET M0H 18 HETNAM M0H S-(HYDROXYMETHYL)-L-CYSTEINE FORMUL M0H C4 H9 N1 O3 S1 RESIDUE M0N 32 CONECT O 2 C9 HO CONECT C9 4 O C8 P1 P2 CONECT C8 4 C9 C2 H81 H82 CONECT C2 3 C8 C1 N2 CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 C7 CONECT C7 3 N1 C6 N2 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 H3 CONECT N2 3 C2 C7 C3 CONECT P1 4 C9 O2 O3 O1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O1 2 P1 HO1 CONECT P2 4 C9 O5 O6 O4 CONECT O5 2 P2 HO5 CONECT O6 1 P2 CONECT O4 2 P2 HO4 CONECT HO 1 O CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HO4 1 O4 END HET M0N 32 HETSYN M0N MINODRONATE; 1-HYDROXY-2-(5,6,7,8-TETRAHYDROIMIDAZO[1,2 HETSYN 2 M0N -A]PYRIDIN-3-YL)ETHANE-1,1-DIYLDIPHOSPONIC ACID; (1-HYD HETSYN 3 M0N ROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YL-ETHYLIDENE)-1,1-BISPH HETSYN 4 M0N OSPHONIC ACID HETNAM M0N (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-DIYL) HETNAM 2 M0N BIS(PHOSPHONIC ACID) FORMUL M0N C9 H12 N2 O7 P2 RESIDUE M0T 54 CONECT N1 3 C4 C3 HN1 CONECT N3 2 C16 C18 CONECT C4 3 N1 C5 O1 CONECT C5 3 C4 C6 C19 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N2 C18 CONECT C17 4 C16 H17 H17A H17B CONECT C20 3 C21 C3 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C1 4 C2 H1 H1A H1B CONECT O1 1 C4 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C8 C9 C16 CONECT C3 4 N1 C20 C2 H3 CONECT C9 4 N2 C10 H9 H9A CONECT C16 3 N3 C17 N2 CONECT C18 3 N3 C8 C19 CONECT C19 3 C5 C18 H19 CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 H25 CONECT C10 3 C9 C15 C11 CONECT C13 3 CL1 C12 C14 CONECT C15 3 C10 C14 H15 CONECT CL1 1 C13 CONECT CL2 1 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 CL2 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H12 1 C12 END HET M0T 54 HETNAM M0T 1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl] HETNAM 2 M0T -1H-benzimidazole-5-carboxamide FORMUL M0T C25 H23 Cl2 N3 O1 RESIDUE M0Y 35 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 C8 H5 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 H7 CONECT C10 3 C4 C9 N1 CONECT N1 3 C10 C11 N2 CONECT C11 3 N1 C12 H8 CONECT C12 3 C11 C13 N4 CONECT C13 3 C12 N2 C14 CONECT N2 2 N1 C13 CONECT C14 3 C13 O1 N3 CONECT O1 1 C14 CONECT N3 3 C14 H9 H10 CONECT N4 3 C12 C15 H11 CONECT C15 3 N4 O2 N5 CONECT O2 1 C15 CONECT N5 3 C15 H12 H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C11 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H11 1 N4 CONECT H12 1 N5 CONECT H13 1 N5 END HET M0Y 35 HETNAM M0Y 4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-ca HETNAM 2 M0Y rboxamide FORMUL M0Y C15 H13 N5 O2 RESIDUE M0Z 39 CONECT N1 3 N2 C3 C6 CONECT N2 2 N1 C1 CONECT C1 3 N2 C2 C5 CONECT C2 3 C1 C3 N3 CONECT C3 3 N1 C2 H1 CONECT N3 3 C2 C4 H2 CONECT C4 3 N3 N4 O1 CONECT N4 3 C4 H4 H3 CONECT O1 1 C4 CONECT C5 3 C1 N5 O2 CONECT N5 3 C5 H5 H6 CONECT O2 1 C5 CONECT C6 3 N1 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C11 H9 CONECT C10 3 C6 C11 C15 CONECT C11 3 C9 C10 C12 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 O3 CONECT C15 3 C10 C14 H12 CONECT O3 2 C14 C16 CONECT C16 4 O3 H14 H13 H15 CONECT H1 1 C3 CONECT H2 1 N3 CONECT H4 1 N4 CONECT H3 1 N4 CONECT H5 1 N5 CONECT H6 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H14 1 C16 CONECT H13 1 C16 CONECT H15 1 C16 END HET M0Z 39 HETNAM M0Z 4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyra HETNAM 2 M0Z zole-3-carboxamide FORMUL M0Z C16 H15 N5 O3 RESIDUE M10 16 CONECT O1 1 MO1 CONECT O2 1 MO2 CONECT O3 1 MO3 CONECT O4 3 MO1 MO2 MO3 CONECT O5 1 MO1 CONECT O6 2 MO1 MO2 CONECT O7 1 MO1 CONECT O8 1 MO2 CONECT O9 2 MO2 MO3 CONECT O10 1 MO2 CONECT O11 1 MO3 CONECT O12 2 MO1 MO3 CONECT O13 1 MO3 END HET M10 16 HETSYN M10 Trimolybdate [Mo(VI)3O13]8- HETNAM M10 (mu3-oxo)-tris(mu2-oxo)-nonakisoxo-trimolybdenum (VI) FORMUL M10 Mo3 O13 8- RESIDUE M11 51 CONECT O43 1 C31 CONECT C31 3 O43 O42 C30 CONECT O42 2 C31 H42 CONECT C30 4 C31 O29 C32 H30 CONECT O29 2 C30 C13 CONECT C13 3 O29 O18 C12 CONECT O18 1 C13 CONECT C12 4 C13 N11 CAV H12 CONECT S17 2 CAV H17 CONECT C25 4 CAV H251 H252 H253 CONECT N11 3 C12 C10 H11 CONECT C10 3 N11 O15 C7 CONECT O15 1 C10 CONECT C7 4 C10 C4 H7C1 H7C2 CONECT C4 4 C7 C3 H4C1 H4C2 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 N14 C1 H2 CONECT N14 3 C2 H141 H142 CONECT C1 3 C2 O20 O19 CONECT O20 2 C1 H20 CONECT O19 1 C1 CONECT C32 4 C30 C37 C33 H32 CONECT C37 4 C32 H371 H372 H373 CONECT C33 4 C32 H331 H332 H333 CONECT CAV 4 C12 S17 C25 HAV CONECT H42 1 O42 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H12 1 C12 CONECT H11 1 N11 CONECT HAV 1 CAV CONECT H17 1 S17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2 1 C2 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H20 1 O20 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET M11 51 HETNAM M11 N^6^-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}ca HETNAM 2 M11 rbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine FORMUL M11 C15 H26 N2 O7 S1 RESIDUE M12 38 CONECT C1 3 O1 C2 OXT CONECT O1 1 C1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT OXT 2 C1 HXT CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HXT 1 OXT CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET M12 38 HETNAM M12 10-METHYLUNDECANOIC ACID FORMUL M12 C12 H24 O2 RESIDUE M13 48 CONECT O10 2 C12 HO10 CONECT C12 4 O10 C11 H121 H122 CONECT C11 4 C12 O11 C10 H11 CONECT O11 2 C11 C7 CONECT C7 4 O11 O7 C8 H7 CONECT O7 2 C7 CM CONECT CM 4 O7 HM1 HM2 HM3 CONECT C10 4 C11 O9 C9 H10 CONECT O9 2 C10 HO9 CONECT C9 4 C10 C8 O1 H9 CONECT C8 4 C7 C9 O8 H8 CONECT O8 2 C8 HO8 CONECT O1 2 C9 C1 CONECT C1 4 O1 O6 C2 H1 CONECT O6 2 C1 C5 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O6 C4 C6 H5 CONECT C6 4 C5 O5 H61 H62 CONECT O5 2 C6 HO5 CONECT HO10 1 O10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H7 1 C7 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H10 1 C10 CONECT HO9 1 O9 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO5 1 O5 END HET M13 48 HETSYN M13 MANNOPYRANOSYL-ALPHA1-3 METHYLLMANNOPYRANOSIDE HETNAM M13 METHYL 3-O-ALPHA-D-MANNOPYRANOSYL-BETA-D-ALTROPYRANOSID HETNAM 2 M13 E FORMUL M13 C13 H24 O11 RESIDUE M14 47 CONECT C 3 C1 C5 N CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 CL2 CONECT C6 3 C7 C11 O CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 CL1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O19 CONECT C11 3 C6 C10 H11 CONECT C12 3 C13 C17 CL CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C27 CONECT C17 3 C12 C16 H17 CONECT CL 1 C12 CONECT O 2 C6 C14 CONECT CL1 1 C8 CONECT O19 2 C10 C20 CONECT C20 4 O19 C21 H20 H20A CONECT C21 3 C20 N O22 CONECT N 3 C C21 HN CONECT O22 1 C21 CONECT S 4 C3 N23 O24 O25 CONECT N23 3 S HN23 HN2A CONECT O24 1 S CONECT O25 1 S CONECT CL2 1 C5 CONECT C27 2 C16 N28 CONECT N28 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN 1 N CONECT HN23 1 N23 CONECT HN2A 1 N23 END HET M14 47 HETSYN M14 N-[4-(aminosulfonyl)-2-chlorophenyl]-2-[3-chloro-5-(3-c HETSYN 2 M14 hloro-5-cyanophenoxy)phenoxy]acetamide HETNAM M14 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-ch HETNAM 2 M14 loro-4-sulfamoylphenyl)acetamide FORMUL M14 C21 H14 Cl3 N3 O5 S1 RESIDUE M15 36 CONECT F24 1 C2 CONECT C2 3 F24 C4 C1 CONECT C4 3 C2 C6 H1 CONECT C6 3 C4 I23 C5 CONECT I23 1 C6 CONECT C5 3 C6 C3 H2 CONECT C3 3 C5 C1 H3 CONECT C1 3 C2 C3 C7 CONECT C7 4 C1 N8 H4 H5 CONECT N8 3 C7 C9 H6 CONECT C9 3 N8 O16 C10 CONECT O16 1 C9 CONECT C10 3 C9 C12 C11 CONECT C12 3 C10 C14 H7 CONECT C14 3 C12 C15 H8 CONECT C15 3 C14 CL2 C13 CONECT CL2 1 C15 CONECT C13 3 C15 C11 H9 CONECT C11 3 C10 C13 O17 CONECT O17 2 C11 C18 CONECT C18 4 O17 C19 H10 H11 CONECT C19 3 C18 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 H12 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 N8 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C13 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 O21 END HET M15 36 HETNAM M15 {5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}a HETNAM 2 M15 cetic acid FORMUL M15 C16 H12 Cl1 F1 I1 N1 O4 RESIDUE M17 114 CONECT CAB 3 CAO HAB1 HAB2 CONECT CAO 3 CAB CBD HAO1 CONECT CBD 4 CAO CBS HBD1 HBD2 CONECT CBS 3 CBD CAT CAU CONECT CAT 3 CBS CAV HAT CONECT CAV 3 CAT CBU HAV CONECT CAU 3 CBS CAW HAU CONECT CAW 3 CAU CBU HAW CONECT CBU 3 CAV CAW CBH CONECT CBH 4 CBU CCC HBH1 HBH2 CONECT CCC 4 CBH CBR OAM CBF CONECT CBR 3 CCC OAL N CONECT OAL 1 CBR CONECT N 3 CBR CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 CG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB HG11 HG12 HG13 CONECT C 3 CA O NBJ CONECT O 1 C CONECT NBJ 3 C CBB HBJ CONECT CBB 4 NBJ CAN HBB1 HBB2 CONECT CAN 3 CBB CAA HAN1 CONECT CAA 3 CAN HAA1 HAA2 CONECT OAM 2 CCC HAM CONECT CBF 4 CCC CBC HBF1 HBF2 CONECT CBC 4 CBF CBE HBC1 HBC2 CONECT CBE 4 CBC NCA HBE1 HBE2 CONECT NCA 3 CBE NBM CBG CONECT NBM 3 NCA CBQ HBM CONECT CBQ 3 NBM OAK CBZ CONECT OAK 1 CBQ CONECT CBZ 4 CBQ CCB NBK HBZ CONECT CCB 4 CBZ CAH CAF CAG CONECT CAH 4 CCB HAH1 HAH2 HAH3 CONECT CAF 4 CCB HAF1 HAF2 HAF3 CONECT CAG 4 CCB HAG1 HAG2 HAG3 CONECT NBK 3 CBZ CBO HBK CONECT CBO 3 NBK OAI OBN CONECT OAI 1 CBO CONECT OBN 2 CBO CAC CONECT CAC 4 OBN HAC1 HAC2 HAC3 CONECT CBG 4 NCA CBT HBG1 HBG2 CONECT CBT 3 CBG CAX CAY CONECT CAX 3 CBT CAZ HAX CONECT CAZ 3 CAX CBW HAZ CONECT CAY 3 CBT CBA HAY CONECT CBA 3 CAY CBW HBA CONECT CBW 3 CAZ CBA CBV CONECT CBV 3 CBW CAR CAS CONECT CAR 3 CBV CAP HAR CONECT CAP 3 CAR CXX HAP CONECT CXX 3 CAP CAQ HXX CONECT CAQ 3 CXX CAS HAQ CONECT CAS 3 CBV CAQ HAS CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAO1 1 CAO CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HAM 1 OAM CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HBJ 1 NBJ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAN1 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBM 1 NBM CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBZ 1 CBZ CONECT HBK 1 NBK CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HXX 1 CXX CONECT HAQ 1 CAQ END HET M17 114 HETNAM M17 methyl {(2S)-1-[2-(biphenyl-4-ylmethyl)-2-{(4R)-4-hydro HETNAM 2 M17 xy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan HETNAM 3 M17 -2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}h HETNAM 4 M17 ydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate FORMUL M17 C44 H59 N5 O6 RESIDUE M18 55 CONECT C1 4 C2 C15 H1 H1A CONECT C2 3 C1 O1 O2 CONECT O1 1 C2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H3 H3A CONECT C4 4 C3 C5 N1 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 N1 H7 H7A CONECT N1 3 C4 C7 C8 CONECT C8 3 N1 C9 O5 CONECT C9 4 C8 N2 H9 H9A CONECT N2 3 C9 C10 HN2 CONECT C10 3 N2 O3 O4 CONECT O3 2 C10 C11 CONECT C11 4 O3 C12 C13 C14 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 C11 H14 H14A H14B CONECT O4 1 C10 CONECT O5 1 C8 CONECT C15 3 C1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 CL1 C18 CONECT CL1 1 C17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET M18 55 HETSYN M18 (3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbo HETSYN 2 M18 nylamino-acetyl)-pyrrolidin-2-ylmethyl ester HETNAM M18 {(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl} HETNAM 2 M18 methyl (3-chlorophenyl)acetate FORMUL M18 C20 H27 Cl1 N2 O5 RESIDUE M1A 19 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 3 C6 C2 CN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CN1 4 N1 H11 H12 H13 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H11 1 CN1 CONECT H12 1 CN1 CONECT H13 1 CN1 END HET M1A 19 HETNAM M1A 6-AMINO-1-METHYLPURINE FORMUL M1A C6 H8 N5 1+ RESIDUE M1B 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C14 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C10 N17 N20 CONECT C14 3 C6 N15 N16 CONECT N15 2 C14 HN15 CONECT N16 3 C14 H161 H162 CONECT N17 3 C13 C18 HN17 CONECT C18 3 N17 C19 C22 CONECT C19 3 C18 N20 C21 CONECT N20 2 C13 C19 CONECT C21 3 C19 C24 H21 CONECT C22 3 C18 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C21 C23 C25 CONECT C25 3 C24 N26 N27 CONECT N26 3 C25 H261 H262 CONECT N27 2 C25 HN27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN15 1 N15 CONECT H161 1 N16 CONECT H162 1 N16 CONECT HN17 1 N17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H261 1 N26 CONECT H262 1 N26 CONECT HN27 1 N27 END HET M1B 45 HETNAM M1B 2-{3'-[AMINO(IMINO)METHYL]BIPHENYL-4-YL}-1H-BENZIMIDAZO HETNAM 2 M1B LE-5-CARBOXIMIDAMIDE FORMUL M1B C21 H18 N6 RESIDUE M1C 36 CONECT C13 4 C12 C11 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C13 C12 N10 H11 CONECT N3 3 C2 HN31 HN32 CONECT C2 4 N3 C1 C4 H2 CONECT C1 4 C2 C9 O8 O14 CONECT C9 4 C1 N10 H91 H92 CONECT N10 3 C11 C9 H10 CONECT O8 2 C1 HO8 CONECT O14 2 C1 H14 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H2 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT HO8 1 O8 CONECT H14 1 O14 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET M1C 36 HETNAM M1C (3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL FORMUL M1C C10 H22 N2 O2 RESIDUE M1F 50 CONECT P 4 O1' OP1 OP2 OP3 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C4' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C1' 4 O1' C2' O5' H1' CONECT O1' 2 P C1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 END HET M1F 50 HETNAM M1F alpha-maltose 1-phosphate FORMUL M1F C12 H23 O14 P1 RESIDUE M1G 40 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 2 C2 C6A CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6A 3 N2 C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 N1 C7A H8A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A END HET M1G 40 HETNAM M1G 3-(2-DEOXY-BETA-D-RIBOFURANOSYL)-PYRIDO[5,6-A]-PURINE-1 HETNAM 2 M1G 0-ONE-5'-MONOPHOSPHATE FORMUL M1G C13 H14 N5 O7 P1 RESIDUE M1L 66 CONECT C1 4 C6 C8 H11 H12 CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C2 C6 C16 CONECT C8 4 C1 N1 H81 H82 CONECT N1 3 C8 C10 C13 CONECT C10 4 C5 N1 H101 H102 CONECT N2 3 C4 C11 HN2 CONECT C11 3 N2 O1 C12 CONECT O1 1 C11 CONECT C12 3 C3 C11 N3 CONECT N3 2 C12 O4 CONECT C13 4 N1 H131 H132 H133 CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C7 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 S1 CONECT S1 4 C19 N4 O2 O3 CONECT N4 3 S1 C20 C21 CONECT O2 2 S1 HO2 CONECT O3 2 S1 HO3 CONECT C20 4 N4 H201 H202 H203 CONECT C21 4 N4 H211 H212 H213 CONECT O4 2 N3 C22 CONECT C22 4 O4 C23 C25 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 O5 H241 H242 CONECT O5 2 C24 HO5 CONECT C25 3 C22 O6 O7 CONECT O6 2 C25 HO6 CONECT O7 1 C25 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET M1L 66 HETSYN M1L SPD 502, NS 1209 HETNAM M1L 2-({[(3E)-5-{4-[(DIMETHYLAMINO)(DIHYDROXY)-LAMBDA~4~-SU HETNAM 2 M1L LFANYL]PHENYL}-8-METHYL-2-OXO-6,7,8,9-TETRAHYDRO-1H-PYR HETNAM 3 M1L ROLO[3,2-H]ISOQUINOLIN-3(2H)-YLIDENE]AMINO}OXY)-4-HYDRO HETNAM 4 M1L XYBUTANOIC ACID FORMUL M1L C24 H30 N4 O7 S1 RESIDUE M1N 64 CONECT O3 1 C2 CONECT C2 3 O3 N1 C4 CONECT N1 3 C2 C15 HN1 CONECT C15 4 N1 B C22 H15 CONECT B 3 C15 O17 O16 CONECT O17 2 B H17 CONECT O16 2 B H16 CONECT C22 4 C15 C23 H221 H222 CONECT C23 4 C22 C25 C24 H23 CONECT C25 4 C23 H251 H252 H253 CONECT C24 4 C23 H241 H242 H243 CONECT C4 4 C2 N6 C5 H4 CONECT N6 3 C4 C7 HN6 CONECT C7 3 N6 N9 O8 CONECT N9 3 C7 C14 C10 CONECT C14 4 N9 C13 H141 H142 CONECT C13 4 C14 O12 H131 H132 CONECT O12 2 C13 C11 CONECT C11 4 O12 C10 H111 H112 CONECT C10 4 N9 C11 H101 H102 CONECT O8 1 C7 CONECT C5 4 C4 C31 H51 H52 CONECT C31 3 C5 C36 C32 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C40 C32 CONECT C40 3 C33 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C39 C37 H38 CONECT C37 3 C38 C32 H37 CONECT C32 3 C31 C33 C37 CONECT HN1 1 N1 CONECT H15 1 C15 CONECT H17 1 O17 CONECT H16 1 O16 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 END HET M1N 64 HETSYN M1N N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEU HETSYN 2 M1N CINE BORONIC ACID HETNAM M1N (1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-NAPHT HETNAM 2 M1N HYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID FORMUL M1N C23 H32 B1 N3 O5 RESIDUE M1P 29 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 P CONECT P 4 O1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET M1P 29 HETNAM M1P ALPHA-D-MANNOSE 1-PHOSPHATE FORMUL M1P C6 H13 O9 P1 RESIDUE M1S 45 CONECT C1 3 C2 O2 O1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O1 H181 H182 CONECT O2 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT O5 1 C9 CONECT O1 2 C1 C18 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H3 1 O3 CONECT HA 1 O4 END HET M1S 45 HETNAM M1S (5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO- HETNAM 2 M1S 2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE FORMUL M1S C18 H21 Cl1 O5 RESIDUE M1T 25 CONECT CAA 4 OAI HAA HAAA HAAB CONECT OAB 1 CAJ CONECT OAC 2 CAK HOAC CONECT OAD 2 CAK HOAD CONECT CAE 4 CAF CAG HAE HAEA CONECT CAF 4 CAE CAJ HAF HAFA CONECT CAG 4 CAE CAK HAG HAGA CONECT CAH 4 OAI CAJ HAH HAHA CONECT OAI 2 CAA CAH CONECT CAJ 3 OAB CAF CAH CONECT CAK 4 OAC OAD CAG HAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAK 1 CAK END HET M1T 25 HETNAM M1T 6,6-dihydroxy-1-methoxyhexan-2-one FORMUL M1T C7 H14 O4 RESIDUE M1V 81 CONECT OA 1 C1A CONECT C1A 3 OA NA C2A CONECT NA 3 C1A C4A H41 CONECT C2A 3 C1A CMA C3A CONECT CMA 4 C2A H1 H2 H3 CONECT C3A 3 C2A CAA C4A CONECT CAA 4 C3A CBA H4 H5 CONECT CBA 4 CAA H6 H7 H8 CONECT C4A 3 NA C3A CHA CONECT CHA 3 C4A C1B H9 CONECT C1B 3 CHA C2B NB CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B H11 H12 H13 CONECT C3B 3 C2B CAB C4B CONECT CAB 4 C3B CBB H14 H15 CONECT CBB 4 CAB CGB H16 H17 CONECT CGB 3 CBB O2B O1B CONECT O2B 2 CGB H18 CONECT O1B 1 CGB CONECT NB 3 C1B C4B H19 CONECT C4B 3 C3B NB CHB CONECT CHB 3 C4B C1C H20 CONECT C1C 3 CHB C2C NC CONECT C2C 3 C1C CAC C3C CONECT CAC 4 C2C CBC H22 H23 CONECT CBC 4 CAC CGC H24 H25 CONECT CGC 3 CBC O2C O1C CONECT O2C 1 CGC CONECT O1C 2 CGC H26 CONECT C3C 3 C2C CMC C4C CONECT CMC 4 C3C H27 H28 H29 CONECT NC 2 C1C C4C CONECT C4C 3 C3C NC CHC CONECT CHC 3 C4C C1D H31 CONECT C1D 3 CHC C2D ND CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D H33 H34 H35 CONECT ND 3 C1D C4D H10 CONECT C4D 3 ND OD C3D CONECT OD 1 C4D CONECT C3D 3 C2D C4D CAD CONECT CAD 4 C3D CBD H36 H37 CONECT CBD 4 CAD H38 H39 H40 CONECT H1 1 CMA CONECT H2 1 CMA CONECT H3 1 CMA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CBA CONECT H7 1 CBA CONECT H8 1 CBA CONECT H9 1 CHA CONECT H11 1 CMB CONECT H12 1 CMB CONECT H13 1 CMB CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CBB CONECT H17 1 CBB CONECT H18 1 O2B CONECT H19 1 NB CONECT H20 1 CHB CONECT H22 1 CAC CONECT H23 1 CAC CONECT H24 1 CBC CONECT H25 1 CBC CONECT H26 1 O1C CONECT H27 1 CMC CONECT H28 1 CMC CONECT H29 1 CMC CONECT H31 1 CHC CONECT H33 1 CMD CONECT H34 1 CMD CONECT H35 1 CMD CONECT H36 1 CAD CONECT H37 1 CAD CONECT H38 1 CBD CONECT H39 1 CBD CONECT H40 1 CBD CONECT H41 1 NA CONECT H10 1 ND END HET M1V 81 HETNAM M1V mesobiliverdin IX(alpha) FORMUL M1V C33 H38 N4 O6 RESIDUE M21 41 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 O H141 H142 CONECT O 2 C14 H CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H 1 O END HET M21 41 HETNAM M21 (10E,12Z)-tetradeca-10,12-dien-1-ol FORMUL M21 C14 H26 O1 RESIDUE M22 41 CONECT C 3 C1 C5 O CONECT C1 3 C C2 CL2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O12 CONECT C5 3 C C4 H5 CONECT C6 3 C7 C11 H6 CONECT C7 3 C6 C8 O CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C23 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 CL CONECT O 2 C C7 CONECT CL 1 C11 CONECT O12 2 C4 C13 CONECT C13 4 O12 C14 H13 H13A CONECT C14 3 C13 N C16 CONECT N 2 C14 N15 CONECT N15 3 N C17 HN15 CONECT C16 3 C14 C17 C21 CONECT C17 3 N15 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT CL2 1 C1 CONECT C23 2 C9 N24 CONECT N24 1 C23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET M22 41 HETNAM M22 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy] HETNAM 2 M22 benzonitrile FORMUL M22 C21 H13 Cl2 N3 O2 RESIDUE M23 40 CONECT BR 1 C18 CONECT C1 3 N2 C6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N12 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 C14 CONECT C10 3 C5 C9 H10 CONECT N11 3 C1 HN11 HN1A CONECT N12 3 C3 HN12 HN1B CONECT C13 4 C8 H13 H13A H13B CONECT C14 3 C9 C15 C19 CONECT C15 3 C14 C16 O21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 BR C17 C19 CONECT C19 3 C14 C18 H19 CONECT O21 2 C15 C22 CONECT C22 4 O21 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET M23 40 HETNAM M23 7-(5-bromo-2-ethoxyphenyl)-6-methylquinazoline-2,4-diam HETNAM 2 M23 ine FORMUL M23 C17 H17 Br1 N4 O1 RESIDUE M24 64 CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C24 3 O25 C26 O2P CONECT O25 1 C24 CONECT C26 3 C24 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT O2P 2 P C24 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C30 3 C29 C31 C32 CONECT C31 3 C26 C30 H31 CONECT C32 3 C30 N33 N36 CONECT N33 2 C32 O34 CONECT O34 2 N33 C35 CONECT C35 3 O34 N36 C37 CONECT N36 2 C32 C35 CONECT C37 3 C35 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 F43 CONECT F43 1 C42 CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H31 1 C31 CONECT H38 1 C38 CONECT H39 1 C39 CONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT H40 1 C40 CONECT H41 1 C41 CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET M24 64 HETNAM M24 5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl HETNAM 2 M24 ]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine FORMUL M24 C25 H21 F1 N7 O9 P1 RESIDUE M25 30 CONECT C1 3 C2 C6 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C1 O1 O2 N1 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 N2 H81 H82 CONECT N2 3 C8 C9 HN2 CONECT C9 3 N2 C10 O3 CONECT C10 4 C9 H101 H102 H103 CONECT O3 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET M25 30 HETNAM M25 N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE FORMUL M25 C10 H14 N2 O3 S1 RESIDUE M27 12 CONECT O1 1 MO1 CONECT O7 1 MO1 CONECT O2 2 MO1 MO2 CONECT O4 1 MO2 CONECT O6 1 MO1 CONECT O8 1 MO2 CONECT O3 1 MO2 CONECT O5 2 MO1 MO2 CONECT O10 1 MO2 CONECT O9 1 MO1 END HET M27 12 HETSYN M27 dimolybdate [Mo(VI)2O10]8- HETNAM M27 bis(mu2-oxo)-octaoxo-dimolybdenum (VI) FORMUL M27 Mo2 O10 8- RESIDUE M28 26 CONECT C1 3 C2 C6 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C1 O1 O2 N3 CONECT O1 1 S CONECT O2 1 S CONECT N3 3 S HN31 HN32 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O4 O5 CONECT O4 1 C9 CONECT O5 2 C9 HO5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO5 1 O5 END HET M28 26 HETSYN M28 P-CARBOXYETHYLBENZENESULFONAMIDE HETNAM M28 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID FORMUL M28 C9 H11 N1 O4 S1 RESIDUE M29 32 CONECT C1 3 C2 C6 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C1 O1 O2 N CONECT O1 1 S CONECT O2 1 S CONECT N 3 S HN1 HN2 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O3 O4 CONECT O3 2 C9 C10 CONECT O4 1 C9 CONECT C10 4 O3 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET M29 32 HETSYN M29 4-PROPYL BENZENESULFONAMIDE ETHYL ESTER HETNAM M29 ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE FORMUL M29 C11 H15 N1 O4 S1 RESIDUE M2C 31 CONECT OA 2 C7 HOA CONECT C7 4 OA O8 C9 C1 CONECT O8 2 C7 HO8 CONECT C9 4 C7 C11 N10 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 S13 H121 H122 CONECT S13 2 C12 C14 CONECT C14 4 S13 H141 H142 H143 CONECT N10 3 C9 H101 H102 CONECT C1 3 C7 C2 N6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C1 C5 CONECT HOA 1 OA CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET M2C 31 HETNAM M2C (2S)-2-AMINO-4-(METHYLSULFANYL)-1-PYRIDIN-2-YLBUTANE-1, HETNAM 2 M2C 1-DIOL FORMUL M2C C10 H16 N2 O2 S1 RESIDUE M2F 37 CONECT O1B 1 N1B CONECT N1B 3 O1B O2B C6B CONECT O2B 1 N1B CONECT C6B 3 N1B C1A C5B CONECT C1A 3 C6B C2B H1A CONECT C2B 3 C1A N1C C3B CONECT N1C 3 C2B O3C O2C CONECT O3C 1 N1C CONECT O2C 1 N1C CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C6B C4B O1 CONECT O1 2 C5B C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT H1A 1 C1A CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET M2F 37 HETNAM M2F 2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-MANNOPYRANOSI HETNAM 2 M2F DE FORMUL M2F C12 H13 F1 N2 O9 RESIDUE M2G 44 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CM1 CM2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CM1 4 N2 HM11 HM12 HM13 CONECT CM2 4 N2 HM21 HM22 HM23 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET M2G 44 HETNAM M2G N2-DIMETHYLGUANOSINE-5'-MONOPHOSPHATE FORMUL M2G C12 H18 N5 O8 P1 RESIDUE M2L 28 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB HBA CONECT SG 2 CB CD CONECT CD 4 SG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 3 CE CM1 CM2 CONECT CM1 4 NZ HM1 HM1A HM1B CONECT CM2 4 NZ HM2 HM2A HM2B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HM1 1 CM1 CONECT HM1A 1 CM1 CONECT HM1B 1 CM1 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HOXT 1 OXT END HET M2L 28 HETNAM M2L (2R)-2-amino-3-(2-dimethylaminoethylsulfanyl)propanoic HETNAM 2 M2L acid FORMUL M2L C7 H16 N2 O2 S1 RESIDUE M2M 23 CONECT C1 4 O1 H11 H12 H13 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 H41 H42 CONECT C5 4 C4 O3 H51 H52 CONECT O3 2 C5 C6 CONECT C6 4 O3 H61 H62 H63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET M2M 23 HETNAM M2M 1-METHOXY-2-(2-METHOXYETHOXY)ETHANE FORMUL M2M C6 H14 O3 RESIDUE M2N 38 CONECT CAK 3 CAG CAR HAK CONECT CAG 3 CAK CAD HAG CONECT CAD 3 CAG CAH HAD CONECT CAH 3 CAD CAL HAH CONECT CAL 3 CAH CAR HAL CONECT CAR 3 CAK CAL CAU CONECT CAU 3 CAR C5 CAT CONECT C5 3 CAU C6 C4 CONECT C6 3 C5 NAB N1 CONECT NAB 3 C6 HAB1 HAB2 CONECT N1 2 C6 C2 CONECT C2 3 N1 NAA N3 CONECT NAA 3 C2 HAA1 HAA2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAO CONECT NAO 3 C4 CAT HAO CONECT CAT 3 CAU NAO CAQ CONECT CAQ 3 CAT CAI CAJ CONECT CAI 3 CAQ CAE HAI CONECT CAE 3 CAI CAC HAE CONECT CAC 3 CAE CAF HAC CONECT CAF 3 CAC CAJ HAF CONECT CAJ 3 CAQ CAF HAJ CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAO 1 NAO CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAF 1 CAF END HET M2N 38 HETNAM M2N 5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine FORMUL M2N C18 H15 N5 RESIDUE M2P 36 CONECT C1 4 C2 O1 H11A H12 CONECT C5 4 C6 C4 O5 H5 CONECT C6 4 C5 O6 H61 H62A CONECT C4 4 C5 C3 O4 H4 CONECT C3 4 C4 C2 O3 H3 CONECT C2 4 C1 C3 O2 H2 CONECT O12 1 P1 CONECT P1 4 O12 O13 O11 O1 CONECT O13 2 P1 H13 CONECT O11 2 P1 H11 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 P6 CONECT P6 4 O6 O62 O63 O61 CONECT O62 2 P6 H62 CONECT O63 2 P6 H63 CONECT O61 1 P6 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H13 1 O13 CONECT H11 1 O11 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H62 1 O62 CONECT H63 1 O63 END HET M2P 36 HETSYN M2P 1,6-DI-O-PHOSPHONO-D-MANNITOL HETNAM M2P D-MANNITOL-1,6-DIPHOSPHATE FORMUL M2P C6 H16 O12 P2 RESIDUE M2S 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG 4 CB SD HG2 HG3 CONECT SD 3 CG OE CE CONECT OE 1 SD CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET M2S 27 HETSYN M2S 3,3-dimethyl-methionine sulfoxide HETNAM M2S 3-{[(R)-methylsulfinyl]methyl}-L-valine FORMUL M2S C7 H15 N1 O3 S1 RESIDUE M2T 40 CONECT CG 4 SD HG HGA HGB CONECT SD 4 CG CE C5' HSD CONECT CE 4 SD HE HEA HEB CONECT C5' 4 SD C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HG 1 CG CONECT HGA 1 CG CONECT HGB 1 CG CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HSD 1 SD END HET M2T 40 HETNAM M2T 5'-deoxy-5'-(dimethyl-lambda~4~-sulfanyl)adenosine FORMUL M2T C12 H19 N5 O3 S1 RESIDUE M2W 50 CONECT C8 3 O27 C9 N7 CONECT O27 1 C8 CONECT O22 1 C20 CONECT C9 4 C8 C10 H91C H92C CONECT C20 3 O22 C16 O21 CONECT C16 4 C20 C13 N19 H16 CONECT C13 4 C16 C10 H131 H132 CONECT C10 4 C9 C13 H101 H102 CONECT N19 3 C16 H191 H192 CONECT O21 2 C20 H21 CONECT N7 3 C8 C3 H7 CONECT C3 4 N7 C1 C35 H3 CONECT C1 3 C3 O6 N2 CONECT O6 1 C1 CONECT C35 4 C3 S37 H351 H352 CONECT S37 2 C35 H37 CONECT N2 3 C1 C4 H2 CONECT C4 4 N2 C23 C5 H4 CONECT C23 3 C4 O25 O26 CONECT O25 2 C23 H25 CONECT C5 4 C4 O41 C46 H5 CONECT O41 2 C5 C42 CONECT C46 4 C5 H461 H462 H463 CONECT C42 4 O41 H421 H422 H423 CONECT O26 1 C23 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H16 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H21 1 O21 CONECT H7 1 N7 CONECT H3 1 C3 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 S37 CONECT H2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H25 1 O25 END HET M2W 50 HETNAM M2W DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-O-METHYL-D-THR HETNAM 2 M2W EONINE FORMUL M2W C14 H25 N3 O7 S1 RESIDUE M30 26 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N HA1 HA2 CONECT N 3 CA C3 H2 CONECT C3 4 N C4 C8 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C3 C7 H13 H14 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H2 1 N CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT HXT 1 OXT END HET M30 26 HETSYN M30 (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl HETSYN 2 M30 ]benzyl}pyrrolidine-2-carboxamide HETNAM M30 N-cyclohexylglycine FORMUL M30 C8 H15 N1 O2 RESIDUE M31 59 CONECT C7 4 S8 C6 H7 H7A CONECT S8 4 C7 O13 O14 N9 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C30 H2 CONECT C30 3 C2 C4 H30 CONECT C4 3 C30 C5 H4 CONECT C5 3 C6 C4 H5 CONECT O13 1 S8 CONECT O14 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C11 H10 H10A CONECT C11 3 C10 O15 N12 CONECT O15 1 C11 CONECT N12 3 C11 C16 C23 CONECT C16 4 N12 C17 C21 H16 CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT C21 4 C16 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 N12 C22 H23 H23A CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C24 H20 H20A CONECT C24 3 C20 C25 C31 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 N32 H26 H26A CONECT N32 3 C26 HN32 HN3A CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 CL3 C31 CONECT CL3 1 C29 CONECT C31 3 C24 C29 H31 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H30 1 C30 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN32 1 N32 CONECT HN3A 1 N32 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 END HET M31 59 HETNAM M31 N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chloroben HETNAM 2 M31 zyl]-L-prolinamide FORMUL M31 C22 H27 Cl1 N4 O4 S1 RESIDUE M32 62 CONECT C7 4 S8 C6 H7 H7A CONECT S8 4 C7 O13 O14 N9 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C30 H2 CONECT C30 3 C2 C4 H30 CONECT C4 3 C30 C5 H4 CONECT C5 3 C6 C4 H5 CONECT O13 1 S8 CONECT O14 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C33 C11 H10 CONECT C33 4 C10 H33 H33A H33B CONECT C11 3 C10 O15 N12 CONECT O15 1 C11 CONECT N12 3 C11 C16 C23 CONECT C16 4 N12 C17 C21 H16 CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT C21 4 C16 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 N12 C22 H23 H23A CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C24 H20 H20A CONECT C24 3 C20 C25 C31 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 N32 H26 H26A CONECT N32 3 C26 HN32 HN3A CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 CL3 C31 CONECT CL3 1 C29 CONECT C31 3 C24 C29 H31 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H30 1 C30 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN32 1 N32 CONECT HN3A 1 N32 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 END HET M32 62 HETNAM M32 N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chloro HETNAM 2 M32 benzyl]-L-prolinamide FORMUL M32 C23 H29 Cl1 N4 O4 S1 RESIDUE M33 44 CONECT PB 4 O1B O2B C3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT C3B 4 PB H3B1 H3B2 H3B3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO2B 1 O2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3B3 1 C3B CONECT HO1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET M33 44 HETNAM M33 5'-O-[(S)-hydroxy{[(S)-hydroxy(methyl)phosphoryl]oxy}ph HETNAM 2 M33 osphoryl]adenosine FORMUL M33 C11 H17 N5 O9 P2 RESIDUE M34 71 CONECT C7 4 S8 C4 H7 H7A CONECT S8 4 C7 O7 O19 N9 CONECT C4 3 C7 C5 C34 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C34 H2 CONECT C34 3 C4 C2 H34 CONECT O7 1 S8 CONECT O19 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C20 C11 H10 CONECT C20 4 C10 C21 H20 H20A CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 C21 H23 H23A H23B CONECT C11 3 C10 O24 N12 CONECT O24 1 C11 CONECT N12 3 C11 C13 C25 CONECT C13 4 N12 C14 C27 H13 CONECT C14 3 C13 O28 N15 CONECT O28 1 C14 CONECT C27 4 C13 C26 H27 H27A CONECT C26 4 C27 C25 H26 H26A CONECT C25 4 N12 C26 H25 H25A CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C29 C30 CONECT C29 3 C17 C35 C33 CONECT C35 4 C29 N36 H35 H35A CONECT N36 3 C35 HN36 HN3A CONECT C33 3 C29 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 CL28 C30 CONECT CL28 1 C31 CONECT C30 3 C17 C31 H30 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H34 1 C34 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H13 1 C13 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HN36 1 N36 CONECT HN3A 1 N36 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H30 1 C30 END HET M34 71 HETNAM M34 N-(benzylsulfonyl)-D-leucyl-N-[2-(aminomethyl)-5-chloro HETNAM 2 M34 benzyl]-L-prolinamide FORMUL M34 C26 H35 Cl1 N4 O4 S1 RESIDUE M35 57 CONECT C1 3 C2 C6 H1 CONECT F1 1 C11 CONECT N1 3 C4 N6 C13 CONECT S1 4 O4 O5 C9 C21 CONECT C2 3 C1 C3 H2 CONECT F2 1 C11 CONECT C3 3 C2 C4 H3 CONECT F3 1 C11 CONECT N3 3 C20 HN3 HN3A CONECT O3 1 C8 CONECT C4 3 N1 C3 C5 CONECT F4 1 C44 CONECT O4 1 S1 CONECT C5 3 C4 C6 H5 CONECT N5 3 C7 C8 HN5 CONECT O5 1 S1 CONECT C6 3 C1 C5 C20 CONECT N6 2 N1 C10 CONECT C7 3 N5 C22 C44 CONECT C8 3 O3 N5 C13 CONECT C9 4 S1 H9 H9A H9B CONECT C10 3 N6 C11 C12 CONECT C11 4 F1 F2 F3 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 N1 C8 C12 CONECT C14 3 C16 C44 H14 CONECT C15 3 C17 C23 H15 CONECT C16 3 C14 C17 C18 CONECT C17 3 C15 C16 C21 CONECT C18 3 C16 C22 H18 CONECT C20 4 N3 C6 H20 H20A CONECT C21 3 S1 C17 C24 CONECT C22 3 C7 C18 H22 CONECT C23 3 C15 C26 H23 CONECT C24 3 C21 C26 H24 CONECT C26 3 C23 C24 H26 CONECT C44 3 F4 C7 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 END HET M35 57 HETNAM M35 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfony HETNAM 2 M35 l)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carb HETNAM 3 M35 oxamide FORMUL M35 C25 H20 F4 N4 O3 S1 RESIDUE M37 56 CONECT C1 3 C2 C6 H1 CONECT F1 1 C11 CONECT N1 3 C4 N6 C13 CONECT S1 4 N2 O4 O5 C21 CONECT C2 3 C1 C3 H2 CONECT F2 1 C11 CONECT N2 3 S1 HN2 HN2A CONECT C3 3 C2 C4 H3 CONECT F3 1 C11 CONECT N3 3 C9 HN3 H181 CONECT O3 1 C8 CONECT C4 3 N1 C3 C5 CONECT F4 1 C44 CONECT O4 1 S1 CONECT C5 3 C4 C6 C9 CONECT N5 3 C7 C8 HN5 CONECT O5 1 S1 CONECT C6 3 C1 C5 H6 CONECT N6 2 N1 C10 CONECT C7 3 N5 C22 C44 CONECT C8 3 O3 N5 C13 CONECT C9 4 N3 C5 H9 H19 CONECT C10 3 N6 C11 C12 CONECT C11 4 F1 F2 F3 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 N1 C8 C12 CONECT C14 3 C16 C44 H14 CONECT C15 3 C17 C23 H15 CONECT C16 3 C14 C17 C18 CONECT C17 3 C15 C16 C21 CONECT C18 3 C16 C22 H18 CONECT C21 3 S1 C17 C24 CONECT C22 3 C7 C18 H22 CONECT C23 3 C15 C26 H23 CONECT C24 3 C21 C26 H24 CONECT C26 3 C23 C24 H26 CONECT C44 3 F4 C7 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H181 1 N3 CONECT H19 1 C9 END HET M37 56 HETNAM M37 1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphe HETNAM 2 M37 nyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide FORMUL M37 C24 H19 F4 N5 O3 S1 RESIDUE M38 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 N10 C13 CONECT C9 3 C5 N10 O21 CONECT N10 3 C8 C9 C22 CONECT C11 3 C7 C12 O18 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 C17 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT O18 1 C11 CONECT O19 2 C24 HO1 CONECT O20 1 C24 CONECT O21 1 C9 CONECT C22 4 N10 C23 H221 H222 CONECT C23 4 C22 C25 H231 H232 CONECT C24 3 O19 O20 C25 CONECT C25 4 C23 C24 H251 H252 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HO1 1 O19 END HET M38 40 HETNAM M38 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUT HETNAM 2 M38 ANOATE FORMUL M38 C20 H15 N1 O4 RESIDUE M3C 28 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C10 C3 H2 CONECT C10 4 C2 C11 H101 H102 CONECT C11 4 C10 S12 H111 H112 CONECT S12 2 C11 C13 CONECT C13 4 S12 H131 H132 H133 CONECT C3 4 C2 O4 O15 C5 CONECT O4 2 C3 HO4 CONECT O15 2 C3 H15 CONECT C5 3 C3 N6 S9 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C7 S9 H8 CONECT S9 2 C5 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO4 1 O4 CONECT H15 1 O15 CONECT H7 1 C7 CONECT H8 1 C8 END HET M3C 28 HETNAM M3C (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUT HETNAM 2 M3C ANE-1,1-DIOL FORMUL M3C C8 H14 N2 O2 S2 RESIDUE M3F 29 CONECT CAA 4 CAM HAA HAAA HAAB CONECT OAB 1 CAO CONECT FAC 1 CAT CONECT FAD 1 CAT CONECT FAE 1 CAT CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAP HAH CONECT CAI 3 CAG CAR HAI CONECT CAJ 3 CAM CAN HAJ CONECT NAK 2 CAN CAQ CONECT NAL 3 CAO CAQ HNAL CONECT CAM 3 CAA CAJ CAS CONECT CAN 3 CAJ NAK CAT CONECT CAO 3 OAB NAL CAP CONECT CAP 3 CAH CAO CAR CONECT CAQ 3 NAK NAL CAS CONECT CAR 3 CAI CAP CAS CONECT CAS 3 CAM CAQ CAR CONECT CAT 4 FAC FAD FAE CAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HNAL 1 NAL END HET M3F 29 HETNAM M3F 1-methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6 HETNAM 2 M3F (5H)-one FORMUL M3F C14 H9 F3 N2 O1 RESIDUE M3I 13 CONECT CAA 4 CAG HAA HAAA HAAB CONECT NAB 3 CAF HNAB HNAA CONECT CAC 3 CAF CAG HAC CONECT NAD 2 OAE CAF CONECT OAE 2 NAD CAG CONECT CAF 3 NAB CAC NAD CONECT CAG 3 CAA CAC OAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAC 1 CAC END HET M3I 13 HETNAM M3I 5-methyl-1,2-oxazol-3-amine FORMUL M3I C4 H6 N2 O1 RESIDUE M3K 43 CONECT C01 3 C02 C06 N07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 I23 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 F24 CONECT N07 3 C01 C08 H07 CONECT C08 3 N07 C09 C13 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 O1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 F26 CONECT C13 3 C08 C12 H13 CONECT C14 3 C09 N15 O16 CONECT N15 3 C14 H151 H152 CONECT O16 1 C14 CONECT C18 4 C19 C15 H181 H182 CONECT C19 4 C18 C20 O21 H19 CONECT C20 4 C19 O22 H201 H202 CONECT O21 2 C19 H21 CONECT O22 2 C20 H22 CONECT I23 1 C04 CONECT C15 4 C18 O1 HA1 HB2 CONECT F24 1 C06 CONECT F26 1 C12 CONECT O1 2 C10 C15 CONECT H02 1 C02 CONECT H07 1 N07 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT HA1 1 C15 CONECT HB2 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 O21 CONECT H22 1 O22 END HET M3K 43 HETNAM M3K 2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4- HETNAM 2 M3K iodophenyl)amino]benzamide FORMUL M3K C17 H17 F2 I1 N2 O4 RESIDUE M3L 34 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE CM1 CM2 CM3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CM1 4 NZ HM11 HM12 HM13 CONECT CM2 4 NZ HM21 HM22 HM23 CONECT CM3 4 NZ HM31 HM32 HM33 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET M3L 34 HETNAM M3L N-TRIMETHYLLYSINE FORMUL M3L C9 H21 N2 O2 1+ RESIDUE M3M 45 CONECT C1 4 C2 O5 O3' H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C1 C3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET M3M 45 HETNAM M3M 3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose FORMUL M3M C12 H22 O11 RESIDUE M3N 33 CONECT C1 4 C2 O5 N03 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H3 CONECT C3 4 C2 O3 C4 H4 CONECT O3 2 C3 H5 CONECT C4 4 C3 O4 C5 H6 CONECT O4 2 C4 H7 CONECT C5 4 C4 O5 C6 H8 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H9 H10 CONECT O6 2 C6 H11 CONECT C01 3 C02 N05 C03 CONECT C02 3 C01 N03 H12 CONECT N03 3 C1 C02 N04 CONECT N04 2 N03 N05 CONECT N05 2 C01 N04 CONECT C03 4 C01 O01 H13 H14 CONECT O01 2 C03 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O2 CONECT H4 1 C3 CONECT H5 1 O3 CONECT H6 1 C4 CONECT H7 1 O4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 O6 CONECT H12 1 C02 CONECT H13 1 C03 CONECT H14 1 C03 CONECT H15 1 O01 END HET M3N 33 HETNAM M3N 4-(hydroxymethyl)-1-(alpha-D-mannopyranosyl)-1H-1,2,3-t HETNAM 2 M3N riazole FORMUL M3N C9 H15 N3 O6 RESIDUE M3P 19 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 O2 O3 CONECT C3 3 C4 C O4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C3 H HA HB CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 1 C2 CONECT O4 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HO1 1 O1 CONECT HO2 1 O2 END HET M3P 19 HETNAM M3P (2E,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid FORMUL M3P C7 H8 O4 RESIDUE M3R 33 CONECT CP 4 P HP HPA HPB CONECT P 4 CP OPA OPB N CONECT OPA 2 P HOPA CONECT OPB 1 P CONECT N 3 P CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ HH21 CONECT NH1 3 CZ HH12 HH11 CONECT O 1 C CONECT HP 1 CP CONECT HPA 1 CP CONECT HPB 1 CP CONECT HOPA 1 OPA CONECT HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH21 1 NH2 CONECT HH12 1 NH1 CONECT HH11 1 NH1 END HET M3R 33 HETSYN M3R (2S)-5-carbamimidamido-2-[(hydroxy-methyl-phosphoryl)am HETSYN 2 M3R ino]pentanoic acid HETNAM M3R Methyl phosphonated L-Arginine FORMUL M3R C7 H17 N4 O4 P1 RESIDUE M3S 24 CONECT O12 1 C11 CONECT C11 3 O12 O1 C13 CONECT O1 2 C11 C2 CONECT C2 3 O1 C7 C3 CONECT C7 3 C2 C1 C6 CONECT C1 4 C7 H1 H1A H1B CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C8 CONECT C8 3 C3 O10 O9 CONECT O10 2 C8 HO10 CONECT O9 1 C8 CONECT C13 4 C11 H13 H13A H13B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO10 1 O10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET M3S 24 HETNAM M3S 2-(acetyloxy)-3-methylbenzoic acid FORMUL M3S C10 H10 O4 RESIDUE M3T 16 CONECT C7 4 C3 H1 H2 H3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H4 CONECT C1 3 C2 S1 C6 CONECT S1 2 C1 H5 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H7 CONECT C4 3 C3 C5 H8 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C2 CONECT H5 1 S1 CONECT H6 1 C6 CONECT H7 1 C5 CONECT H8 1 C4 END HET M3T 16 HETNAM M3T 3-methylbenzenethiol FORMUL M3T C7 H8 S1 RESIDUE M40 71 CONECT O01 1 C02 CONECT C02 3 O01 O03 N11 CONECT O03 2 C02 C04 CONECT C04 4 O03 C05 H1 H4 CONECT C05 3 C04 C06 C10 CONECT C06 3 C05 C07 H3 CONECT C07 3 C06 C08 H2 CONECT C08 3 C07 C09 H5 CONECT C09 3 C08 C10 H6 CONECT C10 3 C05 C09 H7 CONECT N11 3 C02 C12 H8 CONECT C12 4 N11 C13 C20 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 C19 H12 CONECT C15 4 C14 C16 H13 H14 CONECT C16 4 C15 C17 H15 H16 CONECT C17 4 C16 C18 H17 H18 CONECT C18 4 C17 C19 H19 H20 CONECT C19 4 C14 C18 H21 H22 CONECT C20 3 C12 N21 O32 CONECT N21 3 C20 C22 H23 CONECT C22 4 N21 C23 H24 C30 CONECT C23 4 C22 C24 H25 H26 CONECT C24 4 C23 C25 C28 H27 CONECT C25 4 C24 C26 H28 H29 CONECT C26 4 C25 N27 H30 H31 CONECT N27 3 C26 C28 H32 CONECT C28 3 C24 N27 O29 CONECT O29 1 C28 CONECT O31 2 H35 C30 CONECT O32 1 C20 CONECT H1 1 C04 CONECT H3 1 C06 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 N21 CONECT H24 1 C22 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 C26 CONECT H31 1 C26 CONECT H32 1 N27 CONECT H35 1 O31 CONECT S1 4 O2 O3 O4 C30 CONECT O2 1 S1 CONECT O3 2 S1 H33 CONECT O4 1 S1 CONECT C30 4 C22 O31 S1 H34 CONECT H4 1 C04 CONECT H2 1 C07 CONECT H5 1 C08 CONECT H6 1 C09 CONECT H7 1 C10 CONECT H8 1 N11 CONECT H9 1 C12 CONECT H33 1 O3 CONECT H34 1 C30 END HET M40 71 HETNAM M40 (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alan HETNAM 2 M40 yl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan HETNAM 3 M40 e-1-sulfonic acid FORMUL M40 C24 H35 N3 O8 S1 RESIDUE M41 68 CONECT C7 4 S8 C4 H7 H7A CONECT S8 4 C7 O12 O13 N9 CONECT C4 3 C7 C5 C33 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C33 H2 CONECT C33 3 C4 C2 H33 CONECT O12 1 S8 CONECT O13 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C14 C11 H10 CONECT C14 4 C10 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C11 3 C10 O22 N17 CONECT O22 1 C11 CONECT N17 3 C11 C18 C21 CONECT C18 4 N17 C23 C19 H18 CONECT C23 3 C18 O32 N24 CONECT O32 1 C23 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N17 C20 H21 H21A CONECT N24 3 C23 C25 HN24 CONECT C25 4 N24 C26 H25 H25A CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C34 C28 CONECT C34 4 C27 N35 H34 H34A CONECT N35 3 C34 HN35 HN3A CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CL3 C31 CONECT CL3 1 C30 CONECT C31 3 C26 C30 H31 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H33 1 C33 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 END HET M41 68 HETNAM M41 N-(benzylsulfonyl)-D-valyl-N-[2-(aminomethyl)-5-chlorob HETNAM 2 M41 enzyl]-L-prolinamide FORMUL M41 C25 H33 Cl1 N4 O4 S1 RESIDUE M42 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 O13 CONECT C5 3 C4 C6 O11 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 C14 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O15 CONECT N10 3 C3 C9 HN10 CONECT O11 2 C5 C12 CONECT C12 4 O11 O13 H12 H12A CONECT O13 2 C4 C12 CONECT C14 4 C7 H14 H14A H14B CONECT O15 1 C9 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET M42 24 HETNAM M42 6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one FORMUL M42 C11 H9 N1 O3 RESIDUE M43 117 CONECT NI 4 N09 N13 N17 N21 CONECT O01 2 C02 H49 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 C05 H04 H04A CONECT C05 4 C04 C06 C22 H05 CONECT C06 4 C05 C07 N21 H06 CONECT C07 4 C06 C08 H07 H07A CONECT C08 3 C07 N09 C58 CONECT N09 3 NI C08 C10 CONECT C10 4 N09 C11 C52 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 N13 C46 N51 CONECT N13 3 NI C12 C14 CONECT C14 3 N13 C15 C40 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 C35 CONECT N17 3 NI C16 C18 CONECT C18 3 N17 C19 C29 CONECT C19 3 C18 C20 C27 CONECT C20 3 C19 N21 C22 CONECT N21 3 NI C06 C20 CONECT C22 4 C05 C20 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 S25 C27 H24 CONECT S25 2 C24 C26 CONECT C26 4 S25 H26 H26A H26B CONECT C27 3 C19 C24 O28 CONECT O28 1 C27 CONECT C29 4 C18 C30 C35 H29 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 3 C31 O33 O34 CONECT O33 2 C32 H50 CONECT O34 1 C32 CONECT C35 4 C16 C29 C36 H35 CONECT C36 4 C35 C37 H36 H36A CONECT C37 3 C36 O38 O39 CONECT O38 1 C37 CONECT O39 2 C37 H51 CONECT C40 4 C14 C41 C46 H40 CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 O44 O45 CONECT O44 1 C43 CONECT O45 2 C43 H521 CONECT C46 4 C12 C40 C47 C48 CONECT C47 4 C46 H47 H47A H47B CONECT C48 4 C46 C49 H48 H48A CONECT C49 3 C48 O50 N51 CONECT O50 1 C49 CONECT N51 3 C12 C49 HN51 CONECT C52 4 C10 C53 C58 H52 CONECT C53 4 C52 C54 H53 H53A CONECT C54 4 C53 C55 H54 H54A CONECT C55 3 C54 O56 O57 CONECT O56 1 C55 CONECT O57 2 C55 H531 CONECT C58 4 C08 C52 C59 C60 CONECT C59 4 C58 H59 H59A H59B CONECT C60 4 C58 C61 H60 H60A CONECT C61 3 C60 N62 O63 CONECT N62 3 C61 HN62 HN6A CONECT O63 1 C61 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT HN51 1 N51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H59B 1 C59 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT HN62 1 N62 CONECT HN6A 1 N62 CONECT H49 1 O01 CONECT H50 1 O33 CONECT H51 1 O39 CONECT H521 1 O45 CONECT H531 1 O57 END HET M43 117 HETNAM M43 (17[2]S)-17[2]-methylthio-coenzyme F43 FORMUL M43 C43 H53 N6 Ni1 O13 S1 1+ RESIDUE M44 28 CONECT P 4 N1 O1 N2 O2 CONECT C1 4 N1 C2 C3 H1 CONECT N1 3 P C1 HN1 CONECT O1 2 P HO1 CONECT C2 4 C1 H2 H2A H2B CONECT N2 3 P C4 HN2 CONECT O2 1 P CONECT C3 4 C1 H3 H3A H3B CONECT C4 4 N2 C5 C6 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 H6 H6A H6B CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET M44 28 HETNAM M44 N,N'-bis(1-methylethyl)phosphorodiamidic acid FORMUL M44 C6 H17 N2 O2 P1 RESIDUE M46 46 CONECT F23 1 C23 CONECT C23 3 F23 C22 C24 CONECT C22 3 C23 C21 H22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C21 3 C22 C26 C16 CONECT C16 4 C21 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 N13 H141 H142 CONECT N13 3 C14 C12 H13 CONECT C12 4 N13 C11 H121 H122 CONECT C11 4 C12 C08 H111 H112 CONECT C08 3 C11 C07 C09 CONECT C07 3 C08 C06 H07 CONECT C06 3 C07 C05 H06 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 N01 C05 CONECT N01 2 C10 C02 CONECT C05 3 C06 C10 C04 CONECT C04 3 C05 C03 H04 CONECT C03 3 C04 C02 H03 CONECT C02 3 N01 C03 N02 CONECT N02 3 C02 H021 H022 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 N13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H06 1 C06 CONECT H04 1 C04 CONECT H03 1 C03 CONECT H021 1 N02 CONECT H022 1 N02 END HET M46 46 HETNAM M46 7-[2-[3-(3-fluorophenyl)propylamino]ethyl]quinolin-2-am HETNAM 2 M46 ine FORMUL M46 C20 H22 F1 N3 RESIDUE M48 43 CONECT F23 1 C23 CONECT C25 3 C24 C26 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 F23 C24 C22 CONECT C22 3 C23 C21 H22 CONECT C26 3 C25 C21 H26 CONECT C21 3 C22 C26 C15 CONECT C15 4 C21 C14 H151 H152 CONECT C14 4 C15 N13 H141 H142 CONECT N13 3 C14 C12 H13 CONECT C12 4 N13 C11 H121 H122 CONECT C11 4 C12 C08 H111 H112 CONECT C08 3 C11 C07 C09 CONECT C07 3 C08 C06 H07 CONECT C06 3 C07 C05 H06 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 N01 C05 CONECT N01 2 C10 C02 CONECT C05 3 C06 C10 C04 CONECT C04 3 C05 C03 H04 CONECT C03 3 C04 C02 H03 CONECT C02 3 N01 C03 N02 CONECT N02 3 C02 H021 H022 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 N13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H06 1 C06 CONECT H04 1 C04 CONECT H03 1 C03 CONECT H021 1 N02 CONECT H022 1 N02 END HET M48 43 HETNAM M48 7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-ami HETNAM 2 M48 ne FORMUL M48 C19 H20 F1 N3 RESIDUE M49 37 CONECT O12 1 C11 CONECT C11 3 O12 C20 N10 CONECT C20 4 C11 H1 H2 H3 CONECT N10 3 C11 C6 H4 CONECT C6 3 N10 C1 C5 CONECT C1 3 C6 C2 H5 CONECT C2 3 C1 C3 C7 CONECT C5 3 C6 C4 H6 CONECT C4 3 C5 C3 H7 CONECT C3 3 C2 C4 N9 CONECT N9 3 C3 C8 H8 CONECT C8 3 N9 O13 C7 CONECT O13 1 C8 CONECT C7 4 C2 C8 C14 H9 CONECT C14 4 C7 C15 H10 H11 CONECT C15 4 C14 N16 H12 H13 CONECT N16 3 C15 C17 H14 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 H15 H16 H17 CONECT H1 1 C20 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 N10 CONECT H5 1 C1 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 N9 CONECT H9 1 C7 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 N16 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C19 END HET M49 37 HETNAM M49 N-{(3R)-3-[2-(acetylamino)ethyl]-2-oxo-2,3-dihydro-1H-i HETNAM 2 M49 ndol-5-yl}acetamide FORMUL M49 C14 H17 N3 O3 RESIDUE M4A 22 CONECT CAA 4 CAI HAA HAAA HAAB CONECT NAB 3 CAJ HNAB HNAA CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAK HAE CONECT CAF 3 CAD CAL HAF CONECT CAG 3 CAI CAJ HAG CONECT NAH 2 CAI CAK CONECT CAI 3 CAA CAG NAH CONECT CAJ 3 NAB CAG CAL CONECT CAK 3 CAE NAH CAL CONECT CAL 3 CAF CAJ CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET M4A 22 HETNAM M4A 2-methylquinolin-4-amine FORMUL M4A C10 H10 N2 RESIDUE M4C 41 CONECT P1 4 O5 O6 O7 O8 CONECT N1 3 C1 C5 C6 CONECT C1 3 N1 O1 N2 CONECT O1 1 C1 CONECT C2 4 O2 H14 H15 H16 CONECT N2 2 C1 C3 CONECT C3 3 N2 N3 C4 CONECT N3 3 C3 C7 HN4 CONECT C4 3 C3 C5 H5 CONECT C5 3 N1 C4 H6 CONECT C6 4 N1 C8 O4 H1' CONECT C7 4 N3 H10 H10A H10B CONECT C8 4 C6 O2 C9 H2' CONECT O2 2 C2 C8 CONECT C9 4 C8 O3 C10 H3' CONECT O3 2 C9 HO3' CONECT C10 4 C9 O4 C11 H4' CONECT O4 2 C6 C10 CONECT C11 4 C10 O5 H5' H5'A CONECT O5 2 P1 C11 CONECT O6 1 P1 CONECT O7 2 P1 H17 CONECT HN4 1 N3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H1' 1 C6 CONECT H10 1 C7 CONECT H10A 1 C7 CONECT H10B 1 C7 CONECT H2' 1 C8 CONECT H3' 1 C9 CONECT HO3' 1 O3 CONECT H4' 1 C10 CONECT H5' 1 C11 CONECT H5'A 1 C11 CONECT O8 2 P1 H18 CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 C2 CONECT H17 1 O7 CONECT H18 1 O8 END HET M4C 41 HETNAM M4C N-methyl-2'-O-methylcytidine 5'-(dihydrogen phosphate) FORMUL M4C C11 H18 N3 O8 P1 RESIDUE M4M 47 CONECT C1 3 C2 C6 C20 CONECT N1 3 C9 HN1 HN1A CONECT O1 1 C7 CONECT S1 4 O2 O3 O4 C10 CONECT C2 3 C1 C3 H2 CONECT N2 3 C12 C13 HN2 CONECT O2 1 S1 CONECT S2 4 N3 O6 O8 C16 CONECT C3 3 C2 C4 H3 CONECT N3 3 S2 HN3 HN3A CONECT O3 1 S1 CONECT C4 3 C3 C5 H4 CONECT O4 2 S1 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT O6 1 S2 CONECT C7 3 O1 C6 C8 CONECT O7 1 C20 CONECT C8 3 C7 C9 C19 CONECT O8 1 S2 CONECT C9 3 N1 C8 C10 CONECT C10 3 S1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 N2 C11 C19 CONECT C13 3 N2 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 S2 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C8 C12 C20 CONECT C20 3 C1 O7 C19 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO4 1 O4 END HET M4M 47 HETSYN M4M 1-amino-4-(4-aminosulfonyl)phenylamino-anthraquinone-2- HETSYN 2 M4M sulfonic acid HETNAM M4M 1-amino-9,10-dioxo-4-[(4-sulfamoylphenyl)amino]-9,10-di HETNAM 2 M4M hydroanthracene-2-sulfonic acid FORMUL M4M C20 H15 N3 O7 S2 RESIDUE M4O 167 CONECT OAG 2 CAG C9H CONECT CAG 4 OAG CBG CCG HAG CONECT CBG 3 CAG OBG OCG CONECT OBG 1 CBG CONECT OCG 2 CBG HOCG CONECT CCG 4 CAG ODG HCG HCGA CONECT ODG 2 CCG PAG CONECT PAG 4 ODG OEG OFG OGG CONECT OEG 2 PAG HOEG CONECT OFG 1 PAG CONECT OGG 2 PAG C1F CONECT C1F 4 OGG O1F C2F H1F CONECT O1F 2 C1F C5F CONECT C5F 4 O1F C6F C4F H5F CONECT C6F 3 C5F O6F N6F CONECT O6F 1 C6F CONECT N6F 3 C6F HN6F HN6A CONECT C4F 4 C5F O4F CAF C3F CONECT O4F 2 C4F HO4F CONECT CAF 4 C4F HAF HAFA HAFB CONECT C3F 4 C4F O3F C2F H3F CONECT O3F 2 C3F CBF CONECT CBF 3 O3F OAF NAF CONECT OAF 1 CBF CONECT NAF 3 CBF HNAF HNAA CONECT C2F 4 C1F C3F O1 H2F CONECT O1 2 C2F C1E CONECT C1E 4 O1 C2E O1E H1E CONECT C2E 4 C1E C3E N2E H2E CONECT C3E 4 C2E O2E C4E H3E CONECT O2E 2 C3E HO2E CONECT N2E 3 C2E CAE HN2E CONECT CAE 3 N2E CBE OBE CONECT CBE 4 CAE HBE HBEA HBEB CONECT OBE 1 CAE CONECT O1E 2 C1E C5E CONECT C5E 4 O1E C6E C4E H5E CONECT C6E 4 C5E O2 H6E H6EA CONECT O2 2 C6E C1D CONECT C4E 4 C3E C5E O3 H4E CONECT O3 2 C4E C1C CONECT C1D 4 O2 O1D C2D H1D CONECT O1D 2 C1D C5D CONECT C5D 4 O1D C6D C4D H5D CONECT C6D 4 C5D O6D H6D H6DA CONECT O6D 2 C6D HO6D CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D HO4D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3D CONECT C2D 4 C1D C3D O2D H2D CONECT O2D 2 C2D HO2D CONECT C1C 4 O3 C2C O1C H1C CONECT C2C 4 C1C C3C N2C H2C CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT N2C 3 C2C CAC HN2C CONECT CAC 3 N2C CBC O2C CONECT CBC 4 CAC HBC HBCA HBCB CONECT O2C 1 CAC CONECT O1C 2 C1C C5C CONECT C5C 4 O1C C6C C4C H5C CONECT C6C 4 C5C H6C H6CA H6CB CONECT C4C 4 C3C C5C O4 H4C CONECT O4 2 C4C C1B CONECT C1B 4 O4 O1B C2B H1B CONECT O1B 2 C1B C5B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C4B HO4B CONECT C5B 4 O1B C4B C6B H5B CONECT C6B 3 C5B O6B N1A CONECT O6B 1 C6B CONECT N1A 3 C6B HN1A HN1B CONECT C1H 3 C2H C9H H1H CONECT C2H 3 C1H C8H CAH CONECT C3H 3 C4H C5H C7H CONECT C4H 3 C3H C6H H4H CONECT C5H 4 C3H H5H H5HA H5HB CONECT C6H 4 C4H C8H H6H H6HA CONECT C7H 4 C3H H7H H7HA H7HB CONECT C8H 4 C2H C6H H8H H8HA CONECT C9H 4 OAG C1H H9H H9HA CONECT CAH 4 C2H HAH HAHA HAHB CONECT HAG 1 CAG CONECT HOCG 1 OCG CONECT HCG 1 CCG CONECT HCGA 1 CCG CONECT HOEG 1 OEG CONECT H1F 1 C1F CONECT H5F 1 C5F CONECT HN6F 1 N6F CONECT HN6A 1 N6F CONECT HO4F 1 O4F CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT H3F 1 C3F CONECT HNAF 1 NAF CONECT HNAA 1 NAF CONECT H2F 1 C2F CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT H3E 1 C3E CONECT HO2E 1 O2E CONECT HN2E 1 N2E CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBEB 1 CBE CONECT H5E 1 C5E CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT H4E 1 C4E CONECT H1D 1 C1D CONECT H5D 1 C5D CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT HO6D 1 O6D CONECT H4D 1 C4D CONECT HO4D 1 O4D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT HN2C 1 N2C CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT H6CB 1 C6C CONECT H4C 1 C4C CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4B 1 C4B CONECT HO4B 1 O4B CONECT H5B 1 C5B CONECT HN1A 1 N1A CONECT HN1B 1 N1A CONECT H1H 1 C1H CONECT H4H 1 C4H CONECT H5H 1 C5H CONECT H5HA 1 C5H CONECT H5HB 1 C5H CONECT H6H 1 C6H CONECT H6HA 1 C6H CONECT H7H 1 C7H CONECT H7HA 1 C7H CONECT H7HB 1 C7H CONECT H8H 1 C8H CONECT H8HA 1 C8H CONECT H9H 1 C9H CONECT H9HA 1 C9H CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH END HET M4O 167 HETSYN M4O Neryl Moenomycin A HETNAM M4O (2R)-3-{[(S)-{[(2R,3R,4R,5S,6S)-3-{[(2S,3R,4R,5S,6R)-3- HETNAM 2 M4O (acetylamino)-5-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[ HETNAM 3 M4O (2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxytetrahydro HETNAM 4 M4O -2H-pyran-2-yl]oxy}-4-hydroxy-6-methyltetrahydro-2H-pyr HETNAM 5 M4O an-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trih HETNAM 6 M4O ydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}me HETNAM 7 M4O thyl)tetrahydro-2H-pyran-2-yl]oxy}-6-carbamoyl-4-(carba HETNAM 8 M4O moyloxy)-5-hydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy HETNAM 9 M4O }(hydroxy)phosphoryl]oxy}-2-{[(2Z)-3,7-dimethylocta-2,6 HETNAM 10 M4O -dien-1-yl]oxy}propanoic acid FORMUL M4O C49 H80 N5 O32 P1 RESIDUE M4S 21 CONECT C1 3 C2 C5 H1 CONECT N1 3 S1 HN1 HN1A CONECT O1 2 C3 C6 CONECT S1 4 N1 O2 O3 C5 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 O1 C2 C4 CONECT O3 1 S1 CONECT C4 3 C3 C7 H4 CONECT C5 3 C1 S1 C7 CONECT C6 4 O1 H6 H6A H6B CONECT C7 3 C4 C5 H7 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 END HET M4S 21 HETNAM M4S 4-methoxybenzenesulfonamide FORMUL M4S C7 H9 N1 O3 S1 RESIDUE M4V 37 CONECT NAA 3 CAQ HNAA HNAB CONECT OAB 1 CAV CONECT BR 1 CAP CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CAE CAS HAG CONECT CAH 3 CAF CAS HAH CONECT CAI 3 CAK CAP HAI CONECT CAJ 3 CAL CAP HAJ CONECT CAK 3 CAI CAR HAK CONECT CAL 3 CAJ CAR HAL CONECT NAM 2 CAQ CAW CONECT NAN 3 CAQ CAV HNAN CONECT NAO 3 CAT CAW HNAO CONECT CAP 3 BR CAI CAJ CONECT CAQ 3 NAA NAM NAN CONECT CAR 3 CAK CAL CAT CONECT CAS 3 CAG CAH CAU CONECT CAT 3 NAO CAR CAU CONECT CAU 3 CAS CAT CAX CONECT CAV 3 OAB NAN CAX CONECT CAW 3 NAM NAO CAX CONECT CAX 3 CAU CAV CAW CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAN 1 NAN CONECT HNAO 1 NAO END HET M4V 37 HETNAM M4V 2-amino-6-(4-bromophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyr HETNAM 2 M4V imidin-4(7H)-one FORMUL M4V C18 H13 Br1 N4 O1 RESIDUE M4Z 69 CONECT C1 4 C2 C6 C8 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C1 C5 H61C H62C CONECT N7 3 C8 C28 H7 CONECT C8 4 C1 N7 C9 H8 CONECT C9 3 C8 O0 N11 CONECT O0 1 C9 CONECT N11 3 C9 C12 C27 CONECT C12 4 N11 C13 C26 H12 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 C23 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C23 3 C20 N24 N25 CONECT N24 2 C23 H24 CONECT N25 3 C23 H251 H252 CONECT C26 4 C12 C27 H261 H262 CONECT C27 4 N11 C26 H271 H272 CONECT C28 4 N7 C29 H281 H282 CONECT C10 4 C24 H101 H102 H103 CONECT C29 3 C28 O30 N3 CONECT O30 1 C29 CONECT C24 4 C10 N3 H241 H242 CONECT N3 3 C29 C24 H3 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H8 1 C8 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H7 1 N7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H12 1 C12 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H24 1 N24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H3 1 N3 END HET M4Z 69 HETNAM M4Z (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cycloh HETNAM 2 M4Z exyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]eth HETNAM 3 M4Z anoyl]azetidine-2-carboxamide FORMUL M4Z C24 H36 N6 O3 RESIDUE M51 60 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 N3 C12 CONECT N3 2 C2 N4 CONECT N4 3 N3 C5 C6 CONECT C5 3 C1 N4 N13 CONECT C6 3 N4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 C2 H12 H12A H12B CONECT N13 3 C5 C14 C18 CONECT C14 4 N13 C15 H14 H14A CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 C19 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 N13 C17 H18 H18A CONECT C19 4 N16 C20 C23 H19 CONECT C20 4 C19 N21 H20 H20A CONECT N21 3 C20 C22 HN21 CONECT C22 4 N21 C23 C24 H22 CONECT C23 4 C19 C22 H23 H23A CONECT C24 3 C22 N25 O30 CONECT N25 3 C24 C26 C29 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 S28 H27 H27A CONECT S28 2 C27 C29 CONECT C29 4 N25 S28 H29 H29A CONECT O30 1 C24 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 END HET M51 60 HETNAM M51 {(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pipera HETNAM 2 M51 zin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanon HETNAM 3 M51 e FORMUL M51 C22 H30 N6 O1 S1 RESIDUE M52 42 CONECT C10 4 N01 C01 H10 H10A CONECT C13 3 C12 N03 H13 CONECT C15 3 N03 N04 C11 CONECT BR 1 C12 CONECT C12 3 C13 BR C14 CONECT C14 3 C12 C11 H14 CONECT N03 2 C13 C15 CONECT N04 3 C15 HN04 HN0A CONECT C11 3 C15 C14 S01 CONECT S01 4 C11 O04 O03 N01 CONECT O04 1 S01 CONECT C09 4 N01 H09 H09A H09B CONECT O03 1 S01 CONECT N01 3 C10 S01 C09 CONECT C01 3 C10 O01 N02 CONECT O01 1 C01 CONECT N02 3 C01 C02 HN02 CONECT C02 3 N02 C04 C05 CONECT C04 3 C02 C03 H04 CONECT C05 3 C02 C07 H05 CONECT C07 3 C05 C08 H07 CONECT C08 3 C07 C03 O02 CONECT C03 3 C04 C08 H03 CONECT O02 2 C08 C06 CONECT C06 4 O02 H06 H06A H06B CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN04 1 N04 CONECT HN0A 1 N04 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT HN02 1 N02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H06B 1 C06 END HET M52 42 HETNAM M52 N~2~-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-N-(4-metho HETNAM 2 M52 xyphenyl)-N~2~-methylglycinamide FORMUL M52 C15 H17 Br1 N4 O4 S1 RESIDUE M54 53 CONECT C 3 C1 C3 C13 CONECT C1 3 C C2 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 C9 H7 CONECT C8 3 C4 C9 C12 CONECT C9 3 C7 C8 C10 CONECT C10 3 C9 C11 C22 CONECT C11 3 C10 N H11 CONECT N 3 C11 C12 HN CONECT C12 3 C8 N O CONECT O 1 C12 CONECT C13 3 C C14 C17 CONECT C14 3 C13 N15 H14 CONECT N15 3 C14 N16 HN15 CONECT N16 2 N15 C17 CONECT C17 3 C13 N16 H17 CONECT C18 4 C6 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 H211 H212 CONECT C22 3 C10 C23 C27 CONECT C23 3 C22 C26 H23 CONECT C24 3 C25 C26 H24 CONECT C25 3 C24 C27 O28 CONECT C26 3 C23 C24 H26 CONECT C27 3 C22 C25 H27 CONECT O28 2 C25 HO28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H11 1 C11 CONECT HN 1 N CONECT H14 1 C14 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO28 1 O28 END HET M54 53 HETNAM M54 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-y HETNAM 2 M54 l)benzo[h]isoquinolin-1(2H)-one FORMUL M54 C25 H22 N4 O2 RESIDUE M5G 162 CONECT O71 1 C71 CONECT C71 3 O71 C81 N21 CONECT C81 4 C71 H81 H81A H81B CONECT N21 3 C71 C21 HN21 CONECT C21 4 N21 C31 C11 H21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C11 4 C21 O11 O51 H11 CONECT O11 2 C11 HO11 CONECT O51 2 C11 C51 CONECT C51 4 O51 C61 C41 H51 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT C41 4 C31 C51 O12 H41 CONECT O12 2 C41 C12 CONECT C12 4 O12 C22 O52 H12 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT C32 4 C22 O13 C42 H32 CONECT O13 2 C32 C13 CONECT C13 4 O13 O53 C23 H13 CONECT O53 2 C13 C53 CONECT C53 4 O53 C63 C43 H53 CONECT C63 4 C53 O63 H63 H63A CONECT O63 2 C63 HO63 CONECT C43 4 C53 O43 C33 H43 CONECT O43 2 C43 HO43 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C13 C33 O14 H23 CONECT O14 2 C23 C14 CONECT C14 4 O14 O54 C24 H14 CONECT O54 2 C14 C54 CONECT C54 4 O54 C64 C44 H54 CONECT C64 4 C54 O64 H64 H64A CONECT O64 2 C64 HO64 CONECT C44 4 C54 O44 C34 H44 CONECT O44 2 C44 HO44 CONECT C34 4 C44 O34 C24 H34 CONECT O34 2 C34 HO34 CONECT C24 4 C14 C34 N24 H24 CONECT N24 3 C24 C74 HN24 CONECT C74 3 N24 O74 C84 CONECT O74 1 C74 CONECT C84 4 C74 H84 H84A H84B CONECT O52 2 C12 C52 CONECT C52 4 O52 C42 C62 H52 CONECT C42 4 C32 C52 O42 H42 CONECT O42 2 C42 HO42 CONECT C62 4 C52 O15 H62 H62A CONECT O15 2 C62 C15 CONECT C15 4 O15 C25 O55 H15 CONECT C25 4 C15 O25 C35 H25 CONECT O25 2 C25 HO25 CONECT C35 4 C25 O16 C45 H35 CONECT O16 2 C35 C16 CONECT C16 4 O16 C26 O56 H16 CONECT C26 4 C16 O26 C36 H26 CONECT O26 2 C26 HO26 CONECT C36 4 C26 O36 C46 H36 CONECT O36 2 C36 HO36 CONECT C46 4 C36 O46 C56 H46 CONECT O46 2 C46 HO46 CONECT C56 4 C46 C66 O56 H56 CONECT C66 4 C56 O66 H66 H66A CONECT O66 2 C66 HO66 CONECT O56 2 C16 C56 CONECT C45 4 C35 O45 C55 H45 CONECT O45 2 C45 HO45 CONECT C55 4 C45 O55 C65 H55 CONECT O55 2 C15 C55 CONECT C65 4 C55 O17 H65 H65A CONECT O17 2 C65 C17 CONECT C17 4 O17 C27 O57 H17 CONECT C27 4 C17 O27 C37 H27 CONECT O27 2 C27 HO27 CONECT C37 4 C27 O37 C47 H37 CONECT O37 2 C37 HO37 CONECT C47 4 C37 O47 C57 H47 CONECT O47 2 C47 HO47 CONECT C57 4 C47 O57 C67 H57 CONECT O57 2 C17 C57 CONECT C67 4 C57 O67 H67 H67A CONECT O67 2 C67 HO67 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H81B 1 C81 CONECT HN21 1 N21 CONECT H21 1 C21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H41 1 C41 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT H13 1 C13 CONECT H53 1 C53 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HO63 1 O63 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT H14 1 C14 CONECT H54 1 C54 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT HO64 1 O64 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H24 1 C24 CONECT HN24 1 N24 CONECT H84 1 C84 CONECT H84A 1 C84 CONECT H84B 1 C84 CONECT H52 1 C52 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H15 1 C15 CONECT H25 1 C25 CONECT HO25 1 O25 CONECT H35 1 C35 CONECT H16 1 C16 CONECT H26 1 C26 CONECT HO26 1 O26 CONECT H36 1 C36 CONECT HO36 1 O36 CONECT H46 1 C46 CONECT HO46 1 O46 CONECT H56 1 C56 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT HO66 1 O66 CONECT H45 1 C45 CONECT HO45 1 O45 CONECT H55 1 C55 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT H17 1 C17 CONECT H27 1 C27 CONECT HO27 1 O27 CONECT H37 1 C37 CONECT HO37 1 O37 CONECT H47 1 C47 CONECT HO47 1 O47 CONECT H57 1 C57 CONECT H67 1 C67 CONECT H67A 1 C67 CONECT HO67 1 O67 END HET M5G 162 HETNAM M5G 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-al HETNAM 2 M5G pha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1- HETNAM 3 M5G >3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyrano HETNAM 4 M5G syl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-(acetylamino HETNAM 5 M5G )-2-deoxy-alpha-D-glucopyranose FORMUL M5G C46 H78 N2 O36 RESIDUE M5M 41 CONECT P 4 OP1 OP2 O5' OP3 CONECT N2' 3 C6' C2' HN'2 CONECT C6' 3 N2' C7' O8' CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT O8' 1 C6' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C4 H5 CONECT C2' 4 N2' C1' C3' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HN'2 1 N2' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET M5M 41 HETNAM M5M 2'-(N-ACETAMIDE)-CYTIDINE-5'-MONOPHOSPHATE FORMUL M5M C11 H17 N4 O8 P1 RESIDUE M5P 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C12 C11 H10 CONECT C12 3 C10 O2 O1 CONECT O2 1 C12 CONECT O1 2 C12 HO1 CONECT C11 4 C10 S1 H111 H112 CONECT S1 2 C11 HS1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HS1 1 S1 END HET M5P 31 HETNAM M5P (S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID FORMUL M5P C12 H16 O2 S1 RESIDUE M5S 108 CONECT O25 2 C25 HO25 CONECT C25 4 O25 C35 C15 H25 CONECT C35 4 C25 O35 C45 H35 CONECT O35 2 C35 HO35 CONECT C45 4 C35 O45 C55 H45 CONECT O45 2 C45 HO45 CONECT C55 4 C45 C65 O05 H55 CONECT C65 4 C55 O65 H65 H65A CONECT O65 2 C65 HO65 CONECT O05 2 C55 C15 CONECT C15 4 C25 O05 O15 H15 CONECT O15 2 C15 C34 CONECT C34 4 O15 C44 C24 H34 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 HO44 CONECT C24 4 C34 O24 C14 H24 CONECT O24 2 C24 HO24 CONECT C14 4 C24 O14 O04 H511 CONECT O14 2 C14 H521 CONECT O04 2 C14 C54 CONECT C54 4 C44 O04 C64 H54 CONECT C64 4 C54 O12 H64 H64A CONECT O12 2 C64 C12 CONECT C12 4 O12 O02 C22 H12 CONECT O02 2 C12 C52 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT C32 4 C22 O13 C42 H32 CONECT O13 2 C32 C13 CONECT C13 4 O13 O03 C23 H13 CONECT O03 2 C13 C53 CONECT C53 4 O03 C63 C43 H53 CONECT C63 4 C53 O63 H63 H63A CONECT C43 4 C53 O43 C33 H43 CONECT O43 2 C43 HO43 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C13 C33 O23 H23 CONECT O23 2 C23 HO23 CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C42 HO42 CONECT C52 4 O02 C42 C62 H52 CONECT C62 4 C52 O11 H62 H62A CONECT O11 2 C62 C11 CONECT C11 4 O11 O01 C21 H11 CONECT O01 2 C11 C51 CONECT C51 4 O01 C61 C41 H51 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT C41 4 C51 O41 C31 H41 CONECT O41 2 C41 HO41 CONECT C31 4 C41 O31 C21 H31 CONECT O31 2 C31 HO31 CONECT C21 4 C11 C31 O21 H21 CONECT O21 2 C21 HO21 CONECT O63 2 C63 HO63 CONECT HO25 1 O25 CONECT H25 1 C25 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H45 1 C45 CONECT HO45 1 O45 CONECT H55 1 C55 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT HO65 1 O65 CONECT H15 1 C15 CONECT H34 1 C34 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT H54 1 C54 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT H13 1 C13 CONECT H53 1 C53 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H11 1 C11 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT HO63 1 O63 CONECT H511 1 C14 CONECT H521 1 O14 END HET M5S 108 HETSYN M5S alpha-Man-(1->3)(alpha-Man-[1->6])-alpha-Man-(1->6)(alp HETSYN 2 M5S ha-Man-[1->3])alpha-Man HETNAM M5S alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-( HETNAM 2 M5S 1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyra HETNAM 3 M5S nosyl-(1->6)]-alpha-D-mannopyranose FORMUL M5S C30 H52 O26 RESIDUE M5Z 104 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C16 3 C26 C45 C66 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 HN21 HN2A CONECT C26 3 C16 C36 H26 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C35 4 C45 CBJ H35 H35A CONECT C36 3 C26 C46 H36 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 CBJ CONECT C45 4 C16 C35 H45 H45A CONECT C46 3 C36 C56 H46 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C56 3 C46 C66 H56 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 CBJ CONECT C66 3 C16 C56 H66 CONECT CBJ 4 C35 O41 O61 HBJ CONECT C12 4 C22 C62 N12 H12 CONECT C22 4 C12 C32 H22 H22A CONECT C32 4 C22 C42 N32 H32 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 C62 O52 H52 CONECT C62 4 C12 C52 O62 H62 CONECT N12 3 C12 HN12 HN1A CONECT N32 3 C32 HN32 HN3A CONECT O52 2 C52 C13 CONECT O62 2 C62 HO62 CONECT C43 4 O43 C3' C53 H43 CONECT O43 2 C43 C13 CONECT C13 4 O52 O43 C23 H13 CONECT C23 4 C13 O23 C3' H23 CONECT O23 2 C23 HO23 CONECT C3' 4 C43 C23 O33 H3' CONECT O33 2 C3' C14 CONECT C53 4 C43 O53 H53 H53A CONECT O53 2 C53 HO53 CONECT C54 4 O54 C44 C64 H54 CONECT O54 2 C54 C14 CONECT C14 4 O33 O54 C24 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 HN24 HN2B CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C54 C34 O44 H44 CONECT O44 2 C44 HO44 CONECT C64 4 C54 N64 H64 H64A CONECT N64 3 C64 HN64 HN6A CONECT H11 1 C11 CONECT H21 1 C21 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H26 1 C26 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H41 1 C41 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H51 1 C51 CONECT H56 1 C56 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H66 1 C66 CONECT HBJ 1 CBJ CONECT H12 1 C12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H32 1 C32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT HN32 1 N32 CONECT HN3A 1 N32 CONECT HO62 1 O62 CONECT H43 1 C43 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H3' 1 C3' CONECT H53 1 C53 CONECT H53A 1 C53 CONECT HO53 1 O53 CONECT H54 1 C54 CONECT H14 1 C14 CONECT H24 1 C24 CONECT HN24 1 N24 CONECT HN2B 1 N24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT HN64 1 N64 CONECT HN6A 1 N64 END HET M5Z 104 HETNAM M5Z (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-d HETNAM 2 M5Z ideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3 HETNAM 3 M5Z -hydroxycyclohexyl 2-amino-2-deoxy-4,6-O-[(1R)-3-phenyl HETNAM 4 M5Z propylidene]-alpha-D-glucopyranoside FORMUL M5Z C32 H53 N5 O14 RESIDUE M60 89 CONECT C11 3 O11 O21 N1 CONECT O11 1 C11 CONECT O21 2 C11 C21 CONECT C21 4 O21 C31 H21 H21A CONECT C31 3 C21 C81 C41 CONECT C81 3 C31 C71 H81 CONECT C71 3 C81 C61 H71 CONECT C61 3 C71 C51 H61 CONECT C51 3 C61 C41 H51 CONECT C41 3 C31 C51 H41 CONECT N1 3 C11 CA2 HN1 CONECT CA2 4 N1 C20 CB2 HA2 CONECT C20 3 CA2 O2 N3 CONECT O2 1 C20 CONECT CB2 4 CA2 CG2 HB2 HB2A CONECT CG2 4 CB2 CD2 HG2 HG2A CONECT CD2 3 CG2 OZ1 OZ2 CONECT OZ1 1 CD2 CONECT OZ2 2 CD2 HOZ2 CONECT N3 3 C20 CA3 HN3 CONECT CA3 4 N3 C30 CB3 HA3 CONECT C30 3 CA3 O3 N4 CONECT O3 1 C30 CONECT CB3 4 CA3 CZ1 CZ2 HB3 CONECT CZ1 4 CB3 HZ1 HZ1A HZ1B CONECT CZ2 4 CB3 HZ2 HZ2A HZ2B CONECT N4 3 C30 N5 HN4 CONECT N5 3 N4 C12 C16 CONECT O5 1 C1 CONECT O6 1 C16 CONECT O7 2 C17 HO7 CONECT O8 1 C17 CONECT O9 2 C2 HO9 CONECT C3 4 C16 C2 H10 H10A CONECT C12 4 N5 C17 H12 H12A CONECT C1 3 O5 C2 N6 CONECT C16 3 N5 O6 C3 CONECT C17 3 O7 O8 C12 CONECT C2 4 O9 C3 C1 H94 CONECT C44 3 C34 C54 C77 CONECT C34 3 C44 C23 H34 CONECT C23 3 C34 C13 H23 CONECT C13 3 C23 C64 H13 CONECT C64 3 C13 C54 H64 CONECT C54 3 C44 C64 H54 CONECT C77 4 C44 C14 H77 H77A CONECT C14 4 C77 N6 H14 H14A CONECT N6 3 C1 C14 HN6 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H81 1 C81 CONECT H71 1 C71 CONECT H61 1 C61 CONECT H51 1 C51 CONECT H41 1 C41 CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HOZ2 1 OZ2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HZ1 1 CZ1 CONECT HZ1A 1 CZ1 CONECT HZ1B 1 CZ1 CONECT HZ2 1 CZ2 CONECT HZ2A 1 CZ2 CONECT HZ2B 1 CZ2 CONECT HN4 1 N4 CONECT HO7 1 O7 CONECT HO9 1 O9 CONECT H10 1 C3 CONECT H10A 1 C3 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H94 1 C2 CONECT H34 1 C34 CONECT H23 1 C23 CONECT H13 1 C13 CONECT H64 1 C64 CONECT H54 1 C54 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN6 1 N6 END HET M60 89 HETSYN M60 Cbz-GLU-VAL-azaASP-(S,S)EP-CO-NHCH2CH2Ph HETNAM M60 (4S)-5-[[(2S)-1-[2-(carboxymethyl)-2-[(3S)-3-hydroxy-4- HETNAM 2 M60 oxo-4-(phenethylamino)butanoyl]hydrazinyl]-3-methyl-1-o HETNAM 3 M60 xo-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamin HETNAM 4 M60 o)pentanoic acid FORMUL M60 C32 H41 N5 O11 RESIDUE M61 72 CONECT C 3 C1 C4 C14 CONECT N 2 C1 C2 CONECT O 1 C9 CONECT S 4 N16 O18 O19 N20 CONECT C1 3 C N H1 CONECT C2 3 N C3 C5 CONECT C3 3 C2 C4 C9 CONECT C4 3 C C3 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 C13 CONECT C9 3 O C3 C8 CONECT C10 3 C7 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N20 CONECT C13 3 C8 C12 H13 CONECT C14 3 C C27 C30 CONECT C15 4 N16 H15 H15A H15B CONECT N16 3 S C15 C17 CONECT C17 4 N16 C21 H17 H17A CONECT O18 1 S CONECT O19 1 S CONECT N20 3 S C12 HN20 CONECT C21 4 C17 C22 O26 H21 CONECT C22 4 C21 O23 H22 H22A CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H24 H24A CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C21 C25 CONECT C27 3 C14 N28 H27 CONECT N28 3 C27 N29 C31 CONECT N29 2 N28 C30 CONECT C30 3 C14 N29 H30 CONECT C31 4 N28 C32 C36 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT N34 3 C33 C35 HN34 CONECT C35 4 N34 C36 H35 H35A CONECT C36 4 C31 C35 H36 H36A CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN34 1 N34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 END HET M61 72 HETNAM M61 N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1- HETNAM 2 M61 (piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohep HETNAM 3 M61 ta[1,2-b]pyridin-7-yl}sulfuric diamide FORMUL M61 C28 H32 N6 O5 S1 RESIDUE M66 110 CONECT C1 3 O2 N3 N17 CONECT O2 1 C1 CONECT N3 3 C1 C6 HN3 CONECT O4 1 C11 CONECT N5 3 C11 C15 C16 CONECT C6 4 N3 C7 C16 H6 CONECT C7 4 C6 C8 C9 C10 CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C7 H9 H9A H9B CONECT C10 4 C7 H10 H10A H10B CONECT C11 3 O4 N5 C12 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 N5 C14 H15 H15A CONECT C16 4 N5 C6 H16 H16A CONECT N17 3 C1 C18 HN17 CONECT C18 4 N17 C19 C28 H18 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 C22 H20 H20A CONECT C21 4 C19 C23 H21 H21A CONECT C22 3 C20 C23 C27 CONECT C23 3 C21 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C18 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C31 C32 CONECT C31 4 N30 C34 H31 H31A CONECT C32 4 N30 C33 C38 H32 CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C31 C33 C35 H34 CONECT C35 4 C33 C34 C36 C37 CONECT C36 4 C35 H36 H36A H36B CONECT C37 4 C35 H37 H37A H37B CONECT C38 3 C32 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 HN40 CONECT C41 4 N40 C42 C46 H41 CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 H44 H44A H44B CONECT O45 1 C46 CONECT C46 3 C41 O45 C52 CONECT O47 1 C52 CONECT N48 3 C49 C52 HN48 CONECT C49 4 N48 C50 H49 H49A CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 H51 H51A CONECT C52 3 C46 O47 N48 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT HN48 1 N48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 END HET M66 110 HETNAM M66 (1R,2S,5S)-3-{(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[({( HETNAM 2 M66 1S)-2,2-dimethyl-1-[(2-oxopiperidin-1-yl)methyl]propyl} HETNAM 3 M66 carbamoyl)amino]acetyl}-6,6-dimethyl-N-{(1S)-1-[oxo(pro HETNAM 4 M66 p-2-en-1-ylamino)acetyl]butyl}-3-azabicyclo[3.1.0]hexan HETNAM 5 M66 e-2-carboxamide FORMUL M66 C40 H58 N6 O6 RESIDUE M67 72 CONECT C1 4 C2 H23 H11C H12C CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 N4 H31C H32C CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 4 C5 N8 H71C H72C CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C11 C17 H9 CONECT C11 4 C9 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C17 3 C9 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C22 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 N19 C21 C24 H22 CONECT C24 3 C22 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 H26 CONECT C27 4 N26 C28 H271 H272 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C34 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 3 C31 N35 N36 CONECT N35 2 C34 H35 CONECT N36 3 C34 H361 H362 CONECT H23 1 C1 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 N4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H26 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H35 1 N35 CONECT H361 1 N36 CONECT H362 1 N36 END HET M67 72 HETNAM M67 (2S)-N-(4-CARBAMIMIDOYLBENZYL)-1-[(2R)-2-CYCLOHEXYL-2-{ HETNAM 2 M67 [2-OXO-2-(PROPYLAMINO)ETHYL]AMINO}ACETYL]AZETIDINE-2-CA HETNAM 3 M67 RBOXAMIDE FORMUL M67 C25 H38 N6 O3 RESIDUE M68 43 CONECT CL 1 C23 CONECT C23 3 CL C24 C22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C22 3 C23 C21 H22 CONECT C21 3 C26 C22 C15 CONECT C15 4 C21 C14 H151 H152 CONECT C14 4 C15 N13 H141 H142 CONECT N13 3 C14 C12 H13 CONECT C12 4 N13 C11 H121 H122 CONECT C11 4 C12 C08 H111 H112 CONECT C08 3 C11 C07 C09 CONECT C07 3 C08 C06 H07 CONECT C06 3 C07 C05 H06 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 N01 C05 CONECT N01 2 C10 C02 CONECT C05 3 C06 C10 C04 CONECT C04 3 C05 C03 H04 CONECT C03 3 C04 C02 H03 CONECT C02 3 N01 C03 N02 CONECT N02 3 C02 H021 H022 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 N13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H06 1 C06 CONECT H04 1 C04 CONECT H03 1 C03 CONECT H021 1 N02 CONECT H022 1 N02 END HET M68 43 HETNAM M68 7-[2-[2-(3-chlorophenyl)ethylamino]ethyl]quinolin-2-ami HETNAM 2 M68 ne FORMUL M68 C19 H20 Cl1 N3 RESIDUE M6D 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO1P 1 O1P CONECT HO2P 1 O2P END HET M6D 29 HETSYN M6D beta-D-mannose-6-phosphate HETNAM M6D 6-O-phosphono-beta-D-mannopyranose FORMUL M6D C6 H13 O9 P1 RESIDUE M6P 29 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET M6P 29 HETNAM M6P ALPHA-D-MANNOSE-6-PHOSPHATE FORMUL M6P C6 H13 O9 P1 RESIDUE M6R 32 CONECT O61 2 P6 HO61 CONECT P6 4 O61 O62 O63 O6 CONECT O62 1 P6 CONECT O63 2 P6 HO63 CONECT O6 2 P6 C6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 N2 C1 H2 CONECT N2 3 C2 HN21 HN22 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT HO61 1 O61 CONECT HO63 1 O63 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 END HET M6R 32 HETNAM M6R 5-AMINO-5-DEOXY-1-O-PHOSPHONO-D-MANNITOL FORMUL M6R C6 H16 N1 O8 P1 RESIDUE M6S 66 CONECT C1 4 C2 C6 C8 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C1 C5 H61C H62C CONECT N7 3 C8 C28 H7 CONECT C8 4 C1 N7 C9 H8 CONECT C9 3 C8 O0 N11 CONECT O0 1 C9 CONECT N11 3 C9 C12 C27 CONECT C12 4 N11 C13 C26 H12 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C20 N24 N25 CONECT N24 2 C23 H24 CONECT N25 3 C23 H251 H252 CONECT C26 4 C12 C27 H261 H262 CONECT C27 4 N11 C26 H271 H272 CONECT C28 4 N7 C29 H281 H282 CONECT C29 3 C28 O30 N2 CONECT O30 1 C29 CONECT C10 4 N2 H101 H102 H103 CONECT N2 3 C29 C10 H2 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H8 1 C8 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H7 1 N7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H12 1 C12 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H24 1 N24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET M6S 66 HETNAM M6S (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cycloh HETNAM 2 M6S exyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]et HETNAM 3 M6S hanoyl]azetidine-2-carboxamide FORMUL M6S C23 H34 N6 O3 RESIDUE M6T 47 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN41 HN42 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' CM6 CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT CM6 4 C6' HM61 HM62 HM63 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 1 PB CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H2 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HOA2 1 O2A CONECT HOB2 1 O2B END HET M6T 47 HETNAM M6T 6'-METHYL-THIAMIN DIPHOSPHATE FORMUL M6T C13 H20 N4 O7 P2 S1 RESIDUE M72 26 CONECT O3 1 C CONECT C 3 O3 O CA CONECT O 2 C H1 CONECT CA 4 C OA CB H2 CONECT OA 2 CA H3 CONECT CB 4 CA CG O1 H4 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 H5 CONECT CE2 3 CD2 CZ H6 CONECT CZ 3 CE2 CE1 H7 CONECT CE1 3 CZ CD1 H8 CONECT CD1 3 CG CE1 H9 CONECT O1 2 CB C1 CONECT C1 4 O1 H10 H11 H12 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 OA CONECT H4 1 CB CONECT H5 1 CD2 CONECT H6 1 CE2 CONECT H7 1 CZ CONECT H8 1 CE1 CONECT H9 1 CD1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 END HET M72 26 HETNAM M72 (2R,3R)-2-hydroxy-3-methoxy-3-phenylpropanoic acid FORMUL M72 C10 H12 O4 RESIDUE M73 79 CONECT O22 1 C21 CONECT C21 3 O22 O23 N20 CONECT O23 2 C21 C22 CONECT C22 4 O23 C23 H1 H2 CONECT C23 4 C22 C24 C25 H3 CONECT C24 4 C23 H4 H5 H6 CONECT C25 3 C23 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 C28 CONECT C28 4 O27 H7 H8 H9 CONECT N20 3 C21 C19 H10 CONECT C19 4 N20 C32 C17 H11 CONECT C32 4 C19 C38 H12 H13 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H14 CONECT C36 3 C37 C35 H15 CONECT C35 3 C36 C34 H16 CONECT C34 3 C35 C33 H17 CONECT C33 3 C38 C34 H18 CONECT C17 4 C19 O18 C16 H19 CONECT O18 2 C17 H20 CONECT C16 4 C17 N11 H21 H22 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H23 H24 CONECT C13 4 C12 C14 C15 H25 CONECT C14 4 C13 H26 H27 H28 CONECT C15 4 C13 C18 H29 H30 CONECT C18 4 C15 H31 H32 H33 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H34 CONECT C3 3 C4 C2 H35 CONECT C6 3 C5 C7 H36 CONECT C7 3 C6 C2 H37 CONECT C2 3 C3 C7 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H38 H39 H40 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C23 CONECT H4 1 C24 CONECT H5 1 C24 CONECT H6 1 C24 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 N20 CONECT H11 1 C19 CONECT H12 1 C32 CONECT H13 1 C32 CONECT H14 1 C37 CONECT H15 1 C36 CONECT H16 1 C35 CONECT H17 1 C34 CONECT H18 1 C33 CONECT H19 1 C17 CONECT H20 1 O18 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C18 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C4 CONECT H35 1 C3 CONECT H36 1 C6 CONECT H37 1 C7 CONECT H38 1 C1 CONECT H39 1 C1 CONECT H40 1 C1 END HET M73 79 HETNAM M73 methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl HETNAM 2 M73 )sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl HETNAM 3 M73 ]carbamoyl}oxy)-2-methylpropanoate FORMUL M73 C28 H40 N2 O8 S1 RESIDUE M74 23 CONECT O3 2 C H1 CONECT C 3 O3 O CA CONECT O 1 C CONECT CA 4 C CB O2 H2 CONECT CB 4 CA O1 CG H3 CONECT O1 2 CB H4 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 H5 CONECT CE2 3 CD2 CZ H6 CONECT CZ 3 CE2 CE1 H7 CONECT CE1 3 CZ CD1 H8 CONECT CD1 3 CG CE1 H9 CONECT O2 2 CA H10 CONECT H1 1 O3 CONECT H2 1 CA CONECT H3 1 CB CONECT H4 1 O1 CONECT H5 1 CD2 CONECT H6 1 CE2 CONECT H7 1 CZ CONECT H8 1 CE1 CONECT H9 1 CD1 CONECT H10 1 O2 END HET M74 23 HETNAM M74 (2S,3R)-2,3-dihydroxy-3-phenylpropanoic acid FORMUL M74 C9 H10 O4 RESIDUE M76 37 CONECT O1 1 C2 CONECT C2 3 O1 N3 C12 CONECT N3 3 C2 C4 H1 CONECT C4 4 N3 C5 H2 H3 CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 C7 H4 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 C10 F9 CONECT C10 3 C8 C11 H6 CONECT C11 3 C5 C10 H7 CONECT C12 3 C2 C13 C24 CONECT C13 3 C12 O14 N15 CONECT O14 2 C13 H8 CONECT N15 3 C13 O16 C17 CONECT O16 2 N15 H9 CONECT C17 3 N15 O18 C19 CONECT O18 1 C17 CONECT C19 3 C17 C20 C24 CONECT C20 3 C19 C21 H10 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 C23 H12 CONECT C23 3 C22 C24 H13 CONECT C24 3 C12 C19 C23 CONECT F9 1 C8 CONECT H1 1 N3 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H9 1 O16 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H8 1 O14 END HET M76 37 HETNAM M76 N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoqu HETNAM 2 M76 inoline-4-carboxamide FORMUL M76 C17 H13 F1 N2 O4 RESIDUE M77 37 CONECT O1 1 S1 CONECT S1 4 O1 O2 N4 C5 CONECT O2 1 S1 CONECT N4 3 S1 C22 C15 CONECT C22 4 N4 C21 H221 H222 CONECT C21 4 C22 N17 H211 H212 CONECT N17 3 C21 C16 H17 CONECT C16 4 N17 C20 H161 H162 CONECT C20 4 C16 C15 H201 H202 CONECT C15 4 N4 C20 H151 H152 CONECT C5 3 S1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C14 3 C9 N13 H14 CONECT N13 2 C14 C12 CONECT C12 3 C11 N13 H12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H17 1 N17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 END HET M77 37 HETSYN M77 Fasudil, (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE HETNAM M77 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE FORMUL M77 C14 H17 N3 O2 S1 RESIDUE M7B 33 CONECT P 4 O7 O8 O9 O10 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H3 CONECT C3 4 C2 O3 C4 H4 CONECT O3 2 C3 H5 CONECT C4 4 C3 O4 C5 H6 CONECT O4 2 C4 H7 CONECT C5 4 C4 C6 O5 H8 CONECT C6 4 C5 O6 C7 H9 CONECT O6 2 C6 H10 CONECT C7 4 C6 O7 H11 H12 CONECT O7 2 P C7 CONECT O8 2 P H13 CONECT O9 2 P H14 CONECT O10 1 P CONECT O1 2 C1 H15 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O2 CONECT H4 1 C3 CONECT H5 1 O3 CONECT H6 1 C4 CONECT H7 1 O4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 O6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 O8 CONECT H14 1 O9 CONECT H15 1 O1 END HET M7B 33 HETNAM M7B 7-O-phosphono-D-glycero-beta-D-manno-heptopyranose FORMUL M7B C7 H15 O10 P1 RESIDUE M7C 41 CONECT C15 3 C14 C10 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C9 CONECT C9 3 C10 O8 N2 CONECT O8 1 C9 CONECT N2 2 C9 C8 CONECT C8 3 N2 S1 N1 CONECT S1 2 C8 C1 CONECT N1 3 C8 C7 H1 CONECT C7 3 N1 O7 C1 CONECT O7 1 C7 CONECT C1 4 S1 C7 O5 C2 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HC CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT HC 1 O2 END HET M7C 41 HETNAM M7C N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymet HETNAM 2 M7C hyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]be HETNAM 3 M7C nzamide FORMUL M7C C15 H16 N2 O7 S1 RESIDUE M7G 48 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT O5' 2 PA C5' CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 4 N9 N7 H81 H82 CONECT N7 3 C8 CM7 C5 CONECT CM7 4 N7 HM71 HM72 HM73 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H81 1 C8 CONECT H82 1 C8 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET M7G 48 HETNAM M7G 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE FORMUL M7G C11 H19 N5 O11 P2 RESIDUE M7K 40 CONECT N01 2 C02 C10 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 C10 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 C11 CONECT C09 3 C08 C10 H09 CONECT C10 3 N01 C05 C09 CONECT C11 4 C08 C12 H11 H11A CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 C14 HN13 CONECT C14 4 N13 C21 H14 H14A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 F27 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT F27 1 C23 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET M7K 40 HETNAM M7K 7-{2-[(3-fluorobenzyl)amino]ethyl}quinolin-2-amine FORMUL M7K C18 H18 F1 N3 RESIDUE M7M 54 CONECT OAX 2 PAZ HOAX CONECT OAY 2 PAZ HOAY CONECT PAZ 4 OAX OAY OBA OBD CONECT OBA 1 PAZ CONECT OBB 1 CBF CONECT CBC 4 NBH HBC HBCA HBCB CONECT OBD 2 PAZ PBK CONECT NBE 2 CBF CBM CONECT CBF 3 OBB NBE CBG CONECT CBG 3 CBF NBH CBO CONECT NBH 3 CBC CBG CBI CONECT CBI 4 NBH NBP HBI H23 CONECT OBJ 2 PBK HOBJ CONECT PBK 4 OBD OBJ OBL OBU CONECT OBL 1 PBK CONECT CBM 3 NBE NBN NBV CONECT NBN 3 CBM CBO HNBN CONECT CBO 3 CBG NBN NBP CONECT NBP 3 CBI CBO CBQ CONECT CBQ 4 NBP OBR CBX HBQ CONECT OBR 2 CBQ CBS CONECT CBS 4 OBR CBT CBY HBS CONECT CBT 4 CBS OBU HBT HBTA CONECT OBU 2 PBK CBT CONECT NBV 3 CBM CBW CBZ CONECT CBW 4 NBV HBW HBWA HBWB CONECT CBX 4 CBQ CBY OCA HBX CONECT CBY 4 CBS CBX OCB HBY CONECT CBZ 4 NBV HBZ HBZA HBZB CONECT OCA 2 CBX HOCA CONECT OCB 2 CBY HOCB CONECT HOAX 1 OAX CONECT HOAY 1 OAY CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HBI 1 CBI CONECT HOBJ 1 OBJ CONECT HNBN 1 NBN CONECT HBQ 1 CBQ CONECT HBS 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBWB 1 CBW CONECT HBX 1 CBX CONECT HBY 1 CBY CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HBZB 1 CBZ CONECT HOCA 1 OCA CONECT HOCB 1 OCB CONECT H23 1 CBI END HET M7M 54 HETNAM M7M N,N,7-trimethylguanosine 5'-(trihydrogen diphosphate) FORMUL M7M C13 H23 N5 O11 P2 RESIDUE M7P 33 CONECT O10 2 P H10 CONECT P 4 O10 O8 O9 O7 CONECT O8 1 P CONECT O9 2 P HO9 CONECT O7 2 P C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT H10 1 O10 CONECT HO9 1 O9 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET M7P 33 HETNAM M7P D-GLYCERO-D-MANNOPYRANOSE-7-PHOSPHATE FORMUL M7P C7 H15 O10 P1 RESIDUE M7R 85 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 C5 H2 CONECT O2 2 C1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C9 C12 CONECT C4 3 C3 C51 C55 CONECT C5 4 C2 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C15 CONECT C9 3 O3 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 O3 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C8 N99 H15 H15A CONECT C17 3 C19 C87 H17 CONECT C19 3 C17 C98 H19 CONECT C22 3 C87 C99 H22 CONECT C23 4 C24 C25 C26 C98 CONECT C24 4 C23 C27 H24 H24A CONECT C25 4 C23 C28 H25 H25A CONECT C26 4 C23 C29 H26 H26A CONECT C27 4 C24 C30 C31 H27 CONECT C28 4 C25 C30 C32 H28 CONECT C29 4 C26 C31 C32 H29 CONECT C30 4 C27 C28 H30 H30A CONECT C31 4 C27 C29 H31 H31A CONECT C32 4 C28 C29 H32 H32A CONECT C51 3 C4 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C4 C54 H55 CONECT C87 3 C17 C22 C97 CONECT C97 3 C87 N99 O99 CONECT C98 3 C19 C23 C99 CONECT C99 3 C22 C98 H99 CONECT N99 3 C15 C97 HN99 CONECT O99 1 C97 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H99 1 C99 CONECT HN99 1 N99 END HET M7R 85 HETNAM M7R (2R)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo HETNAM 2 M7R [3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phe HETNAM 3 M7R nyl)propanoic acid FORMUL M7R C37 H43 N1 O4 RESIDUE M7S 85 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 C5 H2 CONECT O2 2 C1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C9 C12 CONECT C4 3 C3 C51 C55 CONECT C5 4 C2 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C15 CONECT C9 3 O3 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 O3 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C8 N99 H15 H15A CONECT C17 3 C19 C87 H17 CONECT C19 3 C17 C98 H19 CONECT C22 3 C87 C99 H22 CONECT C23 4 C24 C25 C26 C98 CONECT C24 4 C23 C27 H24 H24A CONECT C25 4 C23 C28 H25 H25A CONECT C26 4 C23 C29 H26 H26A CONECT C27 4 C24 C30 C31 H27 CONECT C28 4 C25 C30 C32 H28 CONECT C29 4 C26 C31 C32 H29 CONECT C30 4 C27 C28 H30 H30A CONECT C31 4 C27 C29 H31 H31A CONECT C32 4 C28 C29 H32 H32A CONECT C51 3 C4 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C4 C54 H55 CONECT C87 3 C17 C22 C97 CONECT C97 3 C87 N99 O99 CONECT C98 3 C19 C23 C99 CONECT C99 3 C22 C98 H99 CONECT N99 3 C15 C97 HN99 CONECT O99 1 C97 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H99 1 C99 CONECT HN99 1 N99 END HET M7S 85 HETNAM M7S (2S)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo HETNAM 2 M7S [3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phe HETNAM 3 M7S nyl)propanoic acid FORMUL M7S C37 H43 N1 O4 RESIDUE M7U 122 CONECT C 4 C1 H HA HB CONECT O 1 C15 CONECT P 4 O4 O5 O6 O7 CONECT C1 4 C C2 H1 H1A CONECT O1 2 C15 C16 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C17 C18 CONECT C3 4 C2 C4 H3 H3A CONECT O3 1 C18 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 P C37 CONECT C5 4 C4 C6 H5 H5A CONECT O5 1 P CONECT C6 4 C5 C7 H6 H6A CONECT O6 2 P H6P CONECT C7 4 C6 C8 H7 H7A CONECT O7 2 P H7P CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 O O1 C14 CONECT C16 4 O1 C17 C37 H16 CONECT C17 4 O2 C16 H17 H17A CONECT C18 3 O2 O3 C19 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C27 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 H36 H36A H36B CONECT C37 4 O4 C16 H37 H37A CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H6P 1 O6 CONECT H7P 1 O7 END HET M7U 122 HETNAM M7U (2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoy HETNAM 2 M7U l]oxy}propyl phosphate FORMUL M7U C38 H75 O8 P1 RESIDUE M80 59 CONECT C1B 3 O1B C2B OXT CONECT O1B 1 C1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B CB1 H3B1 H3B2 CONECT CB1 3 C3B CB6 CB2 CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB5 CB3 NB4 CONECT NB4 3 CB4 C4B HB4 CONECT C4B 3 NB4 O4B CW CONECT O4B 1 C4B CONECT CW 4 C4B CW1 NW HW CONECT CW1 4 CW CW2 HW11 HW12 CONECT CW2 3 CW1 CW3 CW7 CONECT CW3 3 CW2 CW4 HW3 CONECT CW4 3 CW3 CW5 HW4 CONECT CW5 3 CW4 CW6 HW5 CONECT CW6 3 CW5 CW7 HW6 CONECT CW7 3 CW2 CW6 HW7 CONECT NW 3 CW CY HA CONECT CY 3 NW OY1 OY2 CONECT OY1 1 CY CONECT OY2 2 CY CZ CONECT CZ 4 OY2 CZ1 HZ1C HZ2C CONECT CZ1 3 CZ CZ2 CZ6 CONECT CZ2 3 CZ1 CZ3 HZ2 CONECT CZ3 3 CZ2 CZ4 HZ3 CONECT CZ4 3 CZ3 CZ5 HZ4 CONECT CZ5 3 CZ4 CZ6 HZ5 CONECT CZ6 3 CZ1 CZ5 HZ6 CONECT OXT 2 C1B HXT CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT HXT 1 OXT CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HB6 1 CB6 CONECT HB2 1 CB2 CONECT HB5 1 CB5 CONECT HB3 1 CB3 CONECT HB4 1 NB4 CONECT HW 1 CW CONECT HW11 1 CW1 CONECT HW12 1 CW1 CONECT HA 1 NW CONECT HW3 1 CW3 CONECT HW7 1 CW7 CONECT HW4 1 CW4 CONECT HW5 1 CW5 CONECT HW6 1 CW6 CONECT HZ1C 1 CZ CONECT HZ2C 1 CZ CONECT HZ2 1 CZ2 CONECT HZ6 1 CZ6 CONECT HZ3 1 CZ3 CONECT HZ4 1 CZ4 CONECT HZ5 1 CZ5 END HET M80 59 HETNAM M80 3-[4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)PHE HETNAM 2 M80 NYL]PROPANOIC ACID FORMUL M80 C26 H26 N2 O5 RESIDUE M84 35 CONECT O4B 1 C4B CONECT C4B 3 O4B CW2 NB4 CONECT CW2 3 C4B CW3 CW7 CONECT CW3 3 CW2 CW4 HW3 CONECT CW4 3 CW3 CW5 HW4 CONECT CW5 3 CW4 CW6 HW5 CONECT CW6 3 CW5 CW7 HW6 CONECT CW7 3 CW2 CW6 HW7 CONECT NB4 3 C4B CB4 HB4 CONECT CB4 3 NB4 CB3 CB5 CONECT CB3 3 CB4 CB2 HB3 CONECT CB2 3 CB3 CB1 HB2 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB1 HB6 CONECT CB1 3 CB2 CB6 C3B CONECT C3B 4 CB1 C2B H3B1 H3B2 CONECT C2B 4 C3B C1B H2B1 H2B2 CONECT C1B 3 C2B O1B OXT CONECT O1B 1 C1B CONECT OXT 2 C1B HXT CONECT HB4 1 NB4 CONECT HW3 1 CW3 CONECT HW7 1 CW7 CONECT HW4 1 CW4 CONECT HW5 1 CW5 CONECT HW6 1 CW6 CONECT HB3 1 CB3 CONECT HB5 1 CB5 CONECT HB2 1 CB2 CONECT HB6 1 CB6 CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT HXT 1 OXT END HET M84 35 HETNAM M84 3-{4-[(PHENYLCARBONYL)AMINO]PHENYL}PROPANOIC ACID FORMUL M84 C16 H15 N1 O3 RESIDUE M86 80 CONECT O10 1 S8 CONECT S8 4 O10 O9 C5 N11 CONECT O9 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H1 CONECT C7 3 C6 C2 H2 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C2 H4 CONECT C2 3 C7 C3 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H5 H6 H7 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H8 H9 CONECT C13 4 C12 C14 C15 H10 CONECT C14 4 C13 H11 H12 H13 CONECT C15 4 C13 C18 H14 H15 CONECT C18 4 C15 H16 H17 H18 CONECT C16 4 N11 C17 H19 H20 CONECT C17 4 C16 O18 C19 H21 CONECT O18 2 C17 H22 CONECT C19 4 C17 C32 N20 H23 CONECT C32 4 C19 C38 H24 H25 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H26 CONECT C36 3 C37 C35 H27 CONECT C35 3 C36 C34 H28 CONECT C34 3 C35 C33 H29 CONECT C33 3 C38 C34 H30 CONECT N20 3 C19 C21 H31 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C22 CONECT C22 4 O23 C23 H32 H33 CONECT C23 4 C22 N24 H34 H35 CONECT N24 3 C23 C25 C28 CONECT C25 4 N24 C26 H36 H37 CONECT C28 3 N24 O29 N27 CONECT O29 1 C28 CONECT N27 3 C28 C26 H38 CONECT C26 4 C25 N27 H39 H40 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 O18 CONECT H23 1 C19 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C37 CONECT H27 1 C36 CONECT H28 1 C35 CONECT H29 1 C34 CONECT H30 1 C33 CONECT H31 1 N20 CONECT H32 1 C22 CONECT H33 1 C22 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C25 CONECT H37 1 C25 CONECT H38 1 N27 CONECT H39 1 C26 CONECT H40 1 C26 END HET M86 80 HETNAM M86 2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[ HETNAM 2 M86 (4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1- HETNAM 3 M86 phenylbutan-2-yl]carbamate FORMUL M86 C28 H40 N4 O7 S1 RESIDUE M87 40 CONECT F23 1 C23 CONECT C23 3 F23 C24 C22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C22 3 C23 C21 H22 CONECT C21 3 C26 C22 C14 CONECT C14 4 C21 C13 H141 H142 CONECT C13 4 C14 N12 H131 H132 CONECT N12 3 C13 C11 H12 CONECT C11 4 N12 C08 H111 H112 CONECT C08 3 C11 C07 C09 CONECT C07 3 C08 C06 H07 CONECT C06 3 C07 C05 H06 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 N01 C05 CONECT N01 2 C10 C02 CONECT C05 3 C06 C10 C04 CONECT C04 3 C05 C03 H04 CONECT C03 3 C04 C02 H03 CONECT C02 3 N01 C03 N02 CONECT N02 3 C02 H021 H022 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H12 1 N12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H06 1 C06 CONECT H04 1 C04 CONECT H03 1 C03 CONECT H021 1 N02 CONECT H022 1 N02 END HET M87 40 HETNAM M87 7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amin HETNAM 2 M87 e FORMUL M87 C18 H18 F1 N3 RESIDUE M8A 52 CONECT OAA 1 CAD CONECT CAD 3 OAA CAN HAD CONECT CAN 4 CAD CAP HAN1 HAN2 CONECT CAP 4 CAN CAX HAP1 HAP2 CONECT CAX 3 CAP CAK CAJ CONECT CAK 3 CAX CAM HAK CONECT CAM 3 CAK CAZ HAM CONECT CAJ 3 CAX CAL HAJ CONECT CAL 3 CAJ CAZ HAL CONECT CAZ 3 CAM CAL NAT CONECT NAT 3 CAZ C HAT CONECT C 3 NAT O CA CONECT O 1 C CONECT CA 4 C CB N HA CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG N HD1C HD2C CONECT N 3 CA CD CAW CONECT CAW 3 N OAC OAU CONECT OAC 1 CAW CONECT OAU 2 CAW CAS CONECT CAS 4 OAU CAY HAS1 HAS2 CONECT CAY 3 CAS CAH CAI CONECT CAH 3 CAY CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAI HAG CONECT CAI 3 CAY CAG HAI CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAD 1 CAD CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAT 1 NAT CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG END HET M8A 52 HETNAM M8A benzyl (2R)-2-{[4-(3-oxopropyl)phenyl]carbamoyl}pyrroli HETNAM 2 M8A dine-1-carboxylate FORMUL M8A C22 H24 N2 O4 RESIDUE M8B 101 CONECT C19 4 O5 H191 H192 H193 CONECT O5 2 C19 C18 CONECT C18 3 O5 O4 N4 CONECT O4 1 C18 CONECT N4 3 C18 C13 H4 CONECT C13 4 N4 C14 C12 H13 CONECT C14 4 C13 C16 C17 C15 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C14 H171 H172 H173 CONECT C15 4 C14 H151 H152 H153 CONECT C12 3 C13 O3 N3 CONECT O3 1 C12 CONECT N3 3 C12 N2 H3 CONECT N2 3 N3 C10 C9 CONECT C10 4 N2 C11 H101 H102 CONECT C11 3 C10 C20 C24 CONECT C20 3 C11 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 BR1 C23 CONECT BR1 1 C22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C11 C23 H24 CONECT C9 4 N2 C8 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT C7 4 C8 C1 H71C H72C CONECT C1 4 C7 C25 O1 C2 CONECT C25 4 C1 C26 H251 H252 CONECT O1 2 C1 H1 CONECT C2 3 C1 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C3 HA CONECT C3 4 N1 C4 C34 HB CONECT C4 4 C3 C6 C35 C5 CONECT C6 4 C4 H61C H62C H63C CONECT C35 4 C4 H351 H352 H353 CONECT C5 4 C4 H51C H52C H53C CONECT C34 3 C3 O6 N5 CONECT O6 1 C34 CONECT N5 3 C34 C37 H5 CONECT C37 4 N5 C36 H371 H372 CONECT C36 3 C37 C33 H36 CONECT C33 3 C36 C32 H33 CONECT C32 4 C33 C29 H321 H322 CONECT C29 3 C32 C28 C30 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 C31 CONECT C31 3 C26 C30 H31 CONECT C30 3 C29 C31 H30 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H4 1 N4 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H3 1 N3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H1 1 O1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HA 1 N1 CONECT HB 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H5 1 N5 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H36 1 C36 CONECT H33 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H31 1 C31 END HET M8B 101 HETNAM M8B methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8 HETNAM 2 M8B S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene) HETNAM 3 M8B -6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetrae HETNAM 4 M8B n-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene HETNAM 5 M8B -butan-2-yl]carbamate FORMUL M8B C37 H52 Br1 N5 O6 RESIDUE M8C 26 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT O4 2 C4 HO4 CONECT C5 4 C6 O5 C4 H5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 CH3 CONECT CH3 4 O6B HH31 HH32 HH33 CONECT O5 2 C1 C5 CONECT C4 4 C3 O4 C5 H4 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HO1 1 O1 END HET M8C 26 HETSYN M8C ALPHA-D-GALACTOPYRANURONIC METHYL ESTER; (2S,3R,4S,5R,6 HETSYN 2 M8C S)-METHYL 3,4,5,6-TETRAHYDROXY-TETRAHYDRO-2H-PYRAN-2-CA HETSYN 3 M8C RBOXYLATE HETNAM M8C METHYL ALPHA-D-GALACTOPYRANURONATE FORMUL M8C C7 H12 O7 RESIDUE M8E 55 CONECT N1 3 O1 HN1 HN1A CONECT O1 2 N1 C4 CONECT C6 4 C7 C5 H6 H6A CONECT C7 4 C6 N2 H7 H7A CONECT N2 3 C7 C8 C5' CONECT C8 4 N2 H8 H8A H8B CONECT C5' 4 N2 C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N6 C2' H1' CONECT N6 3 C1' C13 C12 CONECT C13 3 N6 N3 C11 CONECT N3 2 C13 C9 CONECT C9 3 N3 N4 H9 CONECT N4 2 C9 C10 CONECT C10 3 N4 N7 C11 CONECT N7 3 C10 HN7 HN7A CONECT C11 3 C13 C10 N5 CONECT N5 2 C11 C12 CONECT C12 3 N6 N5 C14 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 O1 C5 H4 H4A CONECT C15 3 C14 H15 H15A CONECT C14 3 C12 C15 H14 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H9 1 C9 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 END HET M8E 55 HETNAM M8E 5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-etheny HETNAM 2 M8E ladenosine FORMUL M8E C17 H27 N7 O4 RESIDUE M8F 50 CONECT C8 3 O9 C7 N10 CONECT O9 1 C8 CONECT O4 1 C2 CONECT C7 4 C8 C6 H7 H7A CONECT C2 3 O4 C1 O3 CONECT C1 4 C2 C5 N1 H1 CONECT C5 4 C1 C6 H5 H5A CONECT C6 4 C7 C5 H6 H6A CONECT N1 3 C1 HN1 HN1A CONECT O3 2 C2 HO3 CONECT N10 3 C8 C11 HN10 CONECT C11 4 N10 C14 C12 H11 CONECT C14 3 C11 O15 N16 CONECT O15 1 C14 CONECT C12 4 C11 S13 H12 H12A CONECT S13 2 C12 HS13 CONECT N16 3 C14 C17 HN16 CONECT C17 4 N16 C22 C18 H17 CONECT C22 3 C17 O24 O23 CONECT O24 1 C22 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 S20 H19 H19A CONECT S20 2 C19 C21 CONECT C21 4 S20 H21 H21A H21B CONECT O23 2 C22 HO23 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO3 1 O3 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HS13 1 S13 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HO23 1 O23 END HET M8F 50 HETSYN M8F L-D-(A-aminoadipoyl)-L-cysteinyl-D-methionine HETNAM M8F N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-methi HETNAM 2 M8F onine FORMUL M8F C14 H25 N3 O6 S2 RESIDUE M8M 48 CONECT N1 3 O2 HN1 HN1A CONECT O2 2 N1 C4 CONECT C4 4 O2 C5 H4 H4A CONECT C5 4 C4 N2 H5 H5A CONECT N2 3 C5 C6 C5' CONECT C6 4 N2 H6 H6A H6B CONECT C5' 4 N2 C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N5 C2' H1' CONECT N5 3 C1' C11 C7 CONECT C11 3 N5 N4 C12 CONECT N4 2 C11 C10 CONECT C10 3 N4 N3 H10 CONECT N3 2 C10 C9 CONECT C9 3 N3 N7 C12 CONECT N7 3 C9 HN7 HN7A CONECT C12 3 C11 C9 N6 CONECT N6 2 C12 C7 CONECT C7 3 N5 N6 C8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C8 4 C7 H8 H8A H8B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H10 1 C10 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET M8M 48 HETNAM M8M 5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyl HETNAM 2 M8M adenosine FORMUL M8M C14 H23 N7 O4 RESIDUE M8O 22 CONECT C1 3 C3 C7 H1 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C4 CONECT O2 2 C3 HO2 CONECT C3 3 C1 O2 O4 CONECT O3 1 C2 CONECT C4 4 C2 C5 H4 H4A CONECT O4 1 C3 CONECT C5 3 C4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C50 H6 H6A CONECT O6 1 C50 CONECT C7 3 C1 C50 H7 CONECT C50 3 C6 O6 C7 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 END HET M8O 22 HETNAM M8O 4-Maleylacetoacetic acid FORMUL M8O C8 H8 O6 RESIDUE M8P 47 CONECT C11 3 C12 C10 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C10 H19 CONECT C10 3 C11 C19 C9 CONECT C9 3 C10 O8 N2 CONECT O8 1 C9 CONECT N2 2 C9 C8 CONECT C8 3 N2 S1 N1 CONECT S1 2 C8 C1 CONECT N1 3 C8 C7 H1 CONECT C7 3 N1 O7 C1 CONECT O7 1 C7 CONECT C1 4 S1 C7 O5 C2 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HC CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT HC 1 O2 END HET M8P 47 HETNAM M8P N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymet HETNAM 2 M8P hyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]na HETNAM 3 M8P phthalene-2-carboxamide FORMUL M8P C19 H18 N2 O7 S1 RESIDUE M8Y 98 CONECT C1 4 O1 C2 C7 C25 CONECT N1 3 C2 C3 HN1 CONECT O1 2 C1 HO1 CONECT BR1 1 C22 CONECT C2 3 C1 N1 O2 CONECT N2 3 N3 C9 C10 CONECT O2 1 C2 CONECT C3 4 N1 C4 C34 H3 CONECT N3 3 N2 C12 HN3 CONECT O3 1 C12 CONECT C4 4 C3 C5 C35 H4 CONECT N4 3 C13 C18 HN4 CONECT O4 1 C18 CONECT C5 4 C4 H5 H5A H5B CONECT N5 3 C34 C37 HN5 CONECT O5 2 C18 C19 CONECT O6 1 C34 CONECT C7 4 C1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 N2 C8 H9 H9A CONECT C10 4 N2 C11 H10 H10A CONECT C11 3 C10 C20 C24 CONECT C12 3 N3 O3 C13 CONECT C13 4 N4 C12 C14 H13 CONECT C14 4 C13 C15 C16 C17 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C14 H17 H17A H17B CONECT C18 3 N4 O4 O5 CONECT C19 4 O5 H19 H19A H19B CONECT C20 3 C11 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 BR1 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C11 C23 H24 CONECT C25 4 C1 C26 H25 H25A CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 4 C29 C33 H32 H32A CONECT C33 3 C32 C36 H33 CONECT C34 3 C3 N5 O6 CONECT C35 4 C4 H35 H35A H35B CONECT C36 3 C33 C37 H36 CONECT C37 4 N5 C36 H37 H37A CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 END HET M8Y 98 HETNAM M8Y methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8 HETNAM 2 M8Y S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-y HETNAM 3 M8Y l-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-t HETNAM 4 M8Y etraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanyl HETNAM 5 M8Y idene-butan-2-yl]carbamate FORMUL M8Y C36 H50 Br1 N5 O6 RESIDUE M90 95 CONECT C1 4 N1 C2 C3 H1 CONECT N1 3 C1 HN1 HN1A CONECT O1 1 C6 CONECT S1 2 C17 C18 CONECT C2 4 C1 C4 H2 H2A CONECT N2 3 C4 C5 C6 CONECT O2 2 C6 C7 CONECT C3 4 C1 C5 H3 H3A CONECT N3 3 C8 C16 HN3 CONECT O3 1 C8 CONECT C4 4 C2 N2 H4 H4A CONECT N4 3 C19 C20 HN4 CONECT O4 1 C19 CONECT C5 4 N2 C3 H5 H5A CONECT N5 2 C32 C33 CONECT O5 2 C28 HO5 CONECT C6 3 O1 N2 O2 CONECT O6 2 C29 C30 CONECT C7 4 O2 C8 C9 H7 CONECT C8 3 N3 O3 C7 CONECT C9 4 C7 C10 H9 H9A CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C13 C14 H15 CONECT C16 4 N3 C17 C19 H16 CONECT C17 4 S1 C16 H17 H17A CONECT C18 4 S1 H18 H18A H18B CONECT C19 3 N4 O4 C16 CONECT C20 4 N4 C21 C28 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 C25 H23 H23A CONECT C24 4 C22 C26 H24 H24A CONECT C25 4 C23 C27 H25 H25A CONECT C26 4 C24 C27 H26 H26A CONECT C27 4 C25 C26 H27 H27A CONECT C28 4 O5 C20 C29 H28 CONECT C29 4 O6 C28 H29 H29A CONECT C30 3 O6 C31 C34 CONECT C31 3 C30 C32 H31 CONECT C32 3 N5 C31 H32 CONECT C33 3 N5 C34 H33 CONECT C34 3 C30 C33 H34 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET M90 95 HETNAM M90 (2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyr HETNAM 2 M90 idin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxo HETNAM 3 M90 propan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopip HETNAM 4 M90 eridine-1-carboxylate FORMUL M90 C34 H49 N5 O6 S1 RESIDUE M91 95 CONECT C1 4 N1 C2 C3 H1 CONECT N1 3 C1 HN1 HN1A CONECT O1 1 C6 CONECT S1 2 C17 C18 CONECT C2 4 C1 C4 H2 H2A CONECT N2 3 C4 C5 C6 CONECT O2 2 C6 C7 CONECT C3 4 C1 C5 H3 H3A CONECT N3 3 C8 C16 HN3 CONECT O3 1 C8 CONECT C4 4 C2 N2 H4 H4A CONECT N4 3 C19 C20 HN4 CONECT O4 1 C19 CONECT C5 4 N2 C3 H5 H5A CONECT N5 3 C29 C30 C34 CONECT O5 2 C28 HO5 CONECT C6 3 O1 N2 O2 CONECT O6 1 C30 CONECT C7 4 O2 C8 C9 H7 CONECT C8 3 N3 O3 C7 CONECT C9 4 C7 C10 H9 H9A CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C13 C14 H15 CONECT C16 4 N3 C17 C19 H16 CONECT C17 4 S1 C16 H17 H17A CONECT C18 4 S1 H18 H18A H18B CONECT C19 3 N4 O4 C16 CONECT C20 4 N4 C21 C28 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 C25 H23 H23A CONECT C24 4 C22 C26 H24 H24A CONECT C25 4 C23 C27 H25 H25A CONECT C26 4 C24 C27 H26 H26A CONECT C27 4 C25 C26 H27 H27A CONECT C28 4 O5 C20 C29 H28 CONECT C29 4 N5 C28 H29 H29A CONECT C30 3 N5 O6 C31 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 N5 C33 H34 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET M91 95 HETNAM M91 (2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-o HETNAM 2 M91 xopyridin-1(2H)-yl)butan-2-yl]amino}-3-(methylsulfanyl) HETNAM 3 M91 -1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-am HETNAM 4 M91 inopiperidine-1-carboxylate FORMUL M91 C34 H49 N5 O6 S1 RESIDUE M95 45 CONECT CAK 3 CAG CAU H1 CONECT CAG 3 CAK CAF H2 CONECT CAF 3 CAG CAH H3 CONECT CAH 3 CAF CAL H4 CONECT CAL 3 CAH CAU H5 CONECT CAU 3 CAK CAL CAP CONECT CAP 4 CAU CAZ H6 H7 CONECT CAZ 4 CAP CAO NAR H8 CONECT CAO 4 CAZ OAC H9 H10 CONECT OAC 2 CAO H11 CONECT NAR 3 CAZ CAT H12 CONECT CAT 3 NAR OAA CAD CONECT OAA 1 CAT CONECT CAD 3 CAT CAE H13 CONECT CAE 3 CAD CAV H14 CONECT CAV 3 CAE NAQ NAS CONECT NAQ 3 CAV CAX H15 CONECT CAX 3 NAQ CAM CAY CONECT CAM 3 CAX CAI H16 CONECT CAI 3 CAM CAJ H17 CONECT CAJ 3 CAI CAN H18 CONECT CAN 3 CAJ CAY H19 CONECT CAY 3 CAX CAN CAW CONECT CAW 3 CAY OAB NAS CONECT OAB 1 CAW CONECT NAS 2 CAV CAW CONECT H1 1 CAK CONECT H2 1 CAG CONECT H3 1 CAF CONECT H4 1 CAH CONECT H5 1 CAL CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAZ CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 OAC CONECT H12 1 NAR CONECT H13 1 CAD CONECT H14 1 CAE CONECT H15 1 NAQ CONECT H16 1 CAM CONECT H17 1 CAI CONECT H18 1 CAJ CONECT H19 1 CAN END HET M95 45 HETNAM M95 (2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1, HETNAM 2 M95 4-dihydroquinazolin-2-yl)prop-2-enamide FORMUL M95 C20 H19 N3 O3 RESIDUE M97 44 CONECT C1 4 C4 C6 C7 H1 CONECT N1 3 C5 C9 HN1 CONECT O1 1 C7 CONECT C2 3 C3 C6 C20 CONECT N2 3 C7 C8 HN2 CONECT O2 1 C8 CONECT C3 3 C2 N3 H3 CONECT N3 3 C3 C18 C19 CONECT C4 3 C1 C5 C10 CONECT C5 3 N1 C4 H5 CONECT C6 4 C1 C2 C8 H6 CONECT C7 3 C1 O1 N2 CONECT C8 3 N2 O2 C6 CONECT C9 3 N1 C10 C14 CONECT C10 3 C4 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C16 C19 C23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 N3 C17 H18 CONECT C19 3 N3 C15 C20 CONECT C20 3 C2 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C15 C22 H23 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN1 1 N1 END HET M97 44 HETNAM M97 1-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]p HETNAM 2 M97 yrrolo[3,2,1-ij]quinolinium FORMUL M97 C23 H16 N3 O2 1+ RESIDUE M98 56 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C1 4 F1 F2 O1 H1 CONECT O1 2 C1 C2 CONECT C12 4 C13 C8 H121 H122 CONECT C13 4 C12 C8 H131 H132 CONECT C8 4 C12 C13 O2 H8 CONECT O2 2 C8 C3 CONECT C2 3 O1 C3 C7 CONECT C3 3 O2 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C9 4 C5 C10 C18 H9 CONECT C10 3 C9 N1 S1 CONECT C11 3 N1 C14 H11 CONECT N1 2 C10 C11 CONECT S1 2 C10 C14 CONECT C14 3 C11 S1 C15 CONECT C15 4 C14 O3 C16 C17 CONECT O3 2 C15 HO3 CONECT C16 4 C15 F5 F6 F7 CONECT F5 1 C16 CONECT F6 1 C16 CONECT F7 1 C16 CONECT C17 4 C15 F8 F9 F10 CONECT F8 1 C17 CONECT F9 1 C17 CONECT F10 1 C17 CONECT C18 4 C9 C19 H181 H182 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C23 H21 CONECT C22 3 C19 N2 H22 CONECT C23 3 C21 N2 H23 CONECT O4 1 N2 CONECT N2 3 C22 C23 O4 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET M98 56 HETSYN M98 2-{2-[(1S)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHE HETSYN 2 M98 NYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1, HETSYN 3 M98 1,1,3,3,3-HEXAFLUOROPROPAN-2-OL HETNAM M98 (S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-( HETNAM 2 M98 5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL- HETNAM 3 M98 2-YL)ETHYL)PYRIDINE 1-OXIDE FORMUL M98 C23 H18 F8 N2 O4 S1 RESIDUE M99 56 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C1 4 F1 F2 O1 H11 CONECT O1 2 C1 C2 CONECT C12 4 C13 C8 H121 H122 CONECT C13 4 C12 C8 H131 H132 CONECT C8 4 C12 C13 O2 H88 CONECT O2 2 C8 C3 CONECT C2 3 O1 C3 C7 CONECT C3 3 O2 C2 C4 CONECT C4 3 C3 C5 H44 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H66 CONECT C7 3 C2 C6 H77 CONECT C9 4 C5 C10 C18 H99 CONECT C10 3 C9 N1 S1 CONECT C11 3 N1 C14 H111 CONECT N1 2 C10 C11 CONECT S1 2 C10 C14 CONECT C14 3 C11 S1 C15 CONECT C15 4 C14 O3 C16 C17 CONECT O3 2 C15 HO1 CONECT C16 4 C15 F5 F6 F7 CONECT F5 1 C16 CONECT F6 1 C16 CONECT F7 1 C16 CONECT C17 4 C15 F8 F9 F10 CONECT F8 1 C17 CONECT F9 1 C17 CONECT F10 1 C17 CONECT C18 4 C9 C19 H181 H182 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H220 CONECT C21 3 C20 C23 H221 CONECT C22 3 C19 N2 H222 CONECT C23 3 C21 N2 H223 CONECT O4 1 N2 CONECT N2 3 C22 C23 O4 CONECT H11 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H88 1 C8 CONECT H44 1 C4 CONECT H66 1 C6 CONECT H77 1 C7 CONECT H99 1 C9 CONECT H111 1 C11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H220 1 C20 CONECT H221 1 C21 CONECT H222 1 C22 CONECT H223 1 C23 CONECT HO1 1 O3 END HET M99 56 HETSYN M99 2-{2-[(1R)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHE HETSYN 2 M99 NYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1, HETSYN 3 M99 1,1,3,3,3-HEXAFLUOROPROPAN-2-OL HETNAM M99 (R)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-( HETNAM 2 M99 5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL- HETNAM 3 M99 2-YL)ETHYL)PYRIDINE 1-OXIDE FORMUL M99 C23 H18 F8 N2 O4 S1 RESIDUE M9F 50 CONECT CAU 3 OAV CAT NAC CONECT OAV 1 CAU CONECT O 1 C CONECT CAT 4 CAU CAS HAT1 HAT2 CONECT C 3 O CA OXT CONECT CA 4 C CB N HA CONECT CB 4 CA CAS HB1C HB2C CONECT CAS 4 CAT CB HAS1 HAS2 CONECT N 3 CA HN1 HN2 CONECT OXT 2 C HXT CONECT NAC 3 CAU CAD HAC CONECT CAD 4 NAC CAG CAE HAD CONECT CAG 3 CAD OAH NAI CONECT OAH 1 CAG CONECT CAE 4 CAD SAF HAE1 HAE2 CONECT SAF 2 CAE HAF CONECT CAN 4 SAM HAN1 HAN2 HAN3 CONECT SAM 2 CAN CAK CONECT CAK 4 SAM CAO CAJ HAK CONECT CAO 4 CAK HAO1 HAO2 HAO3 CONECT CAJ 4 CAK CAP NAI HAJ CONECT CAP 3 CAJ OAR OAQ CONECT OAR 2 CAP HAR CONECT OAQ 1 CAP CONECT NAI 3 CAG CAJ HAI CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT CONECT HAC 1 NAC CONECT HAD 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF 1 SAF CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT HAK 1 CAK CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAJ 1 CAJ CONECT HAI 1 NAI CONECT HAR 1 OAR END HET M9F 50 HETNAM M9F (2S)-2-AMINO-6-[[(2R)-1-[[(2S)-1-HYDROXY-3-METHYLSULFAN HETNAM 2 M9F YL-1-OXO-BUTAN-2-YL]AMINO]-1-OXO-3-SULFANYL-PROPAN-2-YL HETNAM 3 M9F ]AMINO]-6-OXO-HEXANOIC ACID FORMUL M9F C14 H25 N3 O6 S2 RESIDUE M9P 31 CONECT N 3 CA HN HNA CONECT F1 1 CF CONECT F2 1 CF CONECT F3 1 CF CONECT CA 4 N CB CI HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CF 4 F1 F2 F3 CI CONECT CG 4 CB CD HG HGA CONECT CI 4 CA CF OI2 HI CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HNH1 HNHA CONECT NH2 3 CZ HNH2 HNHB CONECT OI2 2 CI HOI2 CONECT HN 1 N CONECT HA 1 CA CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HNHA 1 NH1 CONECT HNH2 1 NH2 CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HOI2 1 OI2 CONECT HNA 1 N CONECT HI 1 CI CONECT HNHB 1 NH2 END HET M9P 31 HETNAM M9P amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]a HETNAM 2 M9P mino}methaniminium FORMUL M9P C7 H16 F3 N4 O1 1+ RESIDUE MA 16 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA HB HBA HBB CONECT OXT 2 C CH3 CONECT CH3 4 OXT HH3 HH3A HH3B CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HH3B 1 CH3 END HET MA 16 HETNAM MA METHYL L-ALANINATE FORMUL MA C4 H9 N1 O2 RESIDUE MA0 31 CONECT C13 3 C12 H131 H132 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 N10 H11 CONECT N10 3 C11 C9 C10 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 O6 CONECT O6 2 C6 H6 CONECT C10 4 N10 H101 H102 H103 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 O6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MA0 31 HETNAM MA0 (1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]IND HETNAM 2 MA0 AN-1-AMINIUM FORMUL MA0 C13 H16 N1 O1 1+ RESIDUE MA1 24 CONECT C1 4 C2 S1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT S1 2 C1 HS1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT S4 2 C4 HS4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HS1 1 S1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HS4 1 S4 CONECT HO6 1 O6 END HET MA1 24 HETNAM MA1 1,4-dithio-alpha-D-glucopyranose FORMUL MA1 C6 H12 O4 S2 RESIDUE MA2 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 S4 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT S4 2 C4 C7 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 END HET MA2 27 HETNAM MA2 4-S-methyl-4-thio-alpha-D-glucopyranose FORMUL MA2 C7 H14 O5 S1 RESIDUE MA3 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT S4 2 C4 HS4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HS4 1 S4 CONECT HO6 1 O6 END HET MA3 27 HETNAM MA3 O1-METHYL-4-DEOXY-4-THIO-ALPHA-D-GLUCOSE FORMUL MA3 C7 H14 O5 S1 RESIDUE MA4 79 CONECT C1 4 C2 O5 O1 H11 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 C4 O3 H31 CONECT C4 4 C3 C5 O4 H41 CONECT C5 4 C4 C6 O5 H51 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O1 2 C1 C40 CONECT O4 2 C4 HO4 CONECT C10 4 C20 O10 O50 H101 CONECT C20 4 C10 C30 O20 H201 CONECT C30 4 C20 C40 O30 H301 CONECT C40 4 O1 C30 C50 H401 CONECT C50 4 C40 C60 O50 H501 CONECT C60 4 C50 O60 H601 H602 CONECT O10 2 C10 C11 CONECT O20 2 C20 HO20 CONECT O30 2 C30 HO30 CONECT O50 2 C10 C50 CONECT O60 2 C60 HO60 CONECT C11 4 O10 C21 H111 H112 CONECT C21 4 C11 C31 H211 H212 CONECT C31 4 C21 C41 H311 H312 CONECT C41 4 C31 C51 H411 H412 CONECT C51 4 C41 C61 H511 H512 CONECT C61 4 C51 C12 H611 H612 CONECT C12 4 C61 C22 C62 H121 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 C42 H321 H322 CONECT C42 4 C32 C52 H421 H422 CONECT C52 4 C42 C62 H521 H522 CONECT C62 4 C12 C52 H621 H622 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT H101 1 C10 CONECT H201 1 C20 CONECT H301 1 C30 CONECT H401 1 C40 CONECT H501 1 C50 CONECT H601 1 C60 CONECT H602 1 C60 CONECT HO20 1 O20 CONECT HO30 1 O30 CONECT HO60 1 O60 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H121 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 END HET MA4 79 HETNAM MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE FORMUL MA4 C24 H44 O11 RESIDUE MA5 67 CONECT C42 4 C32 C52 H421 H422 CONECT C32 4 C42 C22 H321 H322 CONECT C22 4 C32 C12 H221 H222 CONECT C12 4 C22 C62 H121 H122 CONECT C62 4 C12 C52 H621 H622 CONECT C52 4 C42 C62 C61 H52 CONECT C61 4 C52 C11 H611 H612 CONECT C11 4 C61 O10 H111 H112 CONECT O10 2 C11 C10 CONECT C10 4 O10 C20 O50 H10 CONECT C20 4 C10 O20 C30 H20 CONECT O20 2 C20 H3 CONECT C30 4 C20 O30 C40 H30 CONECT O30 2 C30 H2 CONECT O50 2 C10 C50 CONECT C50 4 O50 C60 C40 H50 CONECT C60 4 C50 O60 H601 H602 CONECT O60 2 C60 H60 CONECT C40 4 C30 C50 O1 H40 CONECT O1 2 C40 C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H7 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H6 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H4 CONECT O2 2 C2 HO2 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H52 1 C52 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H3 1 O20 CONECT H30 1 C30 CONECT H2 1 O30 CONECT H50 1 C50 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H60 1 O60 CONECT H40 1 C40 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H7 1 C4 CONECT HO4 1 O4 CONECT H6 1 C3 CONECT HO3 1 O3 CONECT H4 1 C2 CONECT HO2 1 O2 END HET MA5 67 HETSYN MA5 CYCLOHEXYLETHYL-BETA-D-MALTOSIDE HETNAM MA5 2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-2(HY HETNAM 2 MA5 DROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO-6(HYDROXYMETH HETNAM 3 MA5 YL)-2H-PYRAN-3,4,5-TRIOL FORMUL MA5 C20 H36 O11 RESIDUE MA6 43 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C4 C1' C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 C9 C10 CONECT C9 4 N6 H91 H92 H93 CONECT C10 4 N6 H101 H102 H103 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H2 1 C2 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET MA6 43 HETNAM MA6 6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE FORMUL MA6 C12 H18 N5 O7 P1 RESIDUE MA7 40 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT N3 2 C2 C4 CONECT N1 3 C2 C6 CN CONECT N6 3 C6 H61 H62 CONECT N7 2 C5 C8 CONECT CN 4 N1 HN1 HN2 HN3 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HOP2 1 OP2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET MA7 40 HETNAM MA7 1N-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL MA7 C11 H17 N5 O6 P1 1+ RESIDUE MA8 57 CONECT O1 2 C1 C3 CONECT C1 4 O1 O4 C5 H1 CONECT C2 4 C3 O2 C6 H2 CONECT C3 4 O1 C2 C4 H3 CONECT O2 2 C2 HA CONECT O3 2 C6 HB CONECT O4 2 C1 C9 CONECT N1 3 C5 C13 HC CONECT C4 4 C3 O5 H4C1 H4C2 CONECT C5 4 C1 N1 C6 H5 CONECT C6 4 C2 O3 C5 H6 CONECT O5 2 C4 HD CONECT C7 4 C8 C10 O10 H7 CONECT C8 4 C7 O9 C11 H8 CONECT C9 4 O4 C10 C12 H9 CONECT C10 4 C7 C9 O8 H10 CONECT O6 2 C12 HH CONECT O7 2 C11 HI CONECT O8 2 C10 HG CONECT O9 2 C8 HF CONECT C11 4 C8 O7 C12 H11 CONECT C12 4 C9 O6 C11 H12 CONECT O10 2 C7 HE CONECT C13 3 N1 O11 C14 CONECT O11 1 C13 CONECT C14 4 C13 N2 C15 H14 CONECT N2 3 C14 H2N1 H2N2 CONECT C15 4 C14 S1 H151 H152 CONECT S1 2 C15 HS1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT HB 1 O3 CONECT HC 1 N1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HD 1 O5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HH 1 O6 CONECT HI 1 O7 CONECT HG 1 O8 CONECT HF 1 O9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HE 1 O10 CONECT H14 1 C14 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HS1 1 S1 END HET MA8 57 HETNAM MA8 (2S,3R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-(L-CYS HETNAM 2 MA8 TEINYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSIDE FORMUL MA8 C15 H28 N2 O11 S1 RESIDUE MA9 53 CONECT C5 3 C6 C32 S CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C11 N31 C9 CONECT C15 4 C16 C14 H151 H152 CONECT C17 3 C24 C18 C16 CONECT C21 3 C23 F22 C19 CONECT C24 3 C17 F25 C23 CONECT C26 4 C28 C16 N27 H26 CONECT C28 4 C26 N H281 H282 CONECT F25 1 C24 CONECT C23 3 C21 C24 H23 CONECT F22 1 C21 CONECT C19 3 C21 F C18 CONECT F 1 C19 CONECT C18 3 C17 C19 H18 CONECT C16 4 C15 C17 C26 H16 CONECT C14 4 C15 N H141 H142 CONECT N27 3 C26 H271 H272 CONECT N 3 C28 C14 C12 CONECT C12 3 N C11 N29 CONECT C11 3 C10 C12 H11 CONECT N29 2 C12 C30 CONECT C30 3 N29 N31 H30 CONECT N31 2 C10 C30 CONECT C9 3 C8 C10 C32 CONECT C32 3 C5 C9 H32 CONECT S 4 C5 O O4 C CONECT O 1 S CONECT O4 1 S CONECT C 4 S H1 H2 H3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H23 1 C23 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H11 1 C11 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C END HET MA9 53 HETNAM MA9 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}- HETNAM 2 MA9 4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE FORMUL MA9 C22 H21 F3 N4 O2 S1 RESIDUE MAA 16 CONECT N 3 CM CA H CONECT CM 4 N HM1 HM2 HM3 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET MAA 16 HETNAM MAA N-methyl-L-alanine FORMUL MAA C4 H9 N1 O2 RESIDUE MAB 45 CONECT C1A 4 C2A O5A O1A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A2 H6A1 CONECT O2A 2 C2A H2O1 CONECT O3A 2 C3A H3O1 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A H6A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B2 H6B1 CONECT O2B 2 C2B H2O2 CONECT O3B 2 C3B H3O2 CONECT O4B 2 C4B H4O1 CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT O1A 2 C1A H1O1 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A2 1 C6A CONECT H6A1 1 C6A CONECT H2O1 1 O2A CONECT H3O1 1 O3A CONECT H6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B2 1 C6B CONECT H6B1 1 C6B CONECT H2O2 1 O2B CONECT H3O2 1 O3B CONECT H4O1 1 O4B CONECT H6B 1 O6B CONECT H1O1 1 O1A END HET MAB 45 HETNAM MAB MANNOBIOSE FORMUL MAB C12 H22 O11 RESIDUE MAC 8 CONECT HG 1 O1 CONECT C1 3 O1 O2 C2 CONECT O1 2 HG C1 CONECT O2 1 C1 CONECT C2 4 C1 H21 H22 H23 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET MAC 8 HETNAM MAC MERCURY ACETATE ION FORMUL MAC C2 H3 Hg1 O2 1+ RESIDUE MAD 40 CONECT P 4 OP1 OP2 O5' OXT CONECT OP1 2 P H1P CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 H6 CONECT N1 3 C6 CM1 C2 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT OXT 2 P HXT CONECT H1P 1 OP1 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 N6 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H2 1 C2 CONECT HXT 1 OXT END HET MAD 40 HETNAM MAD 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL MAD C11 H16 N5 O7 P1 RESIDUE MAE 12 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O3 O4 CONECT O3 1 C4 CONECT O4 2 C4 HO4 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 END HET MAE 12 HETNAM MAE MALEIC ACID FORMUL MAE C4 H4 O4 RESIDUE MAF 23 CONECT C1 4 C2 O5 O1L H1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O1L 2 C1 H1L CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H1L 1 O1L END HET MAF 23 HETNAM MAF 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE FORMUL MAF C6 H11 F1 O5 RESIDUE MAG 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 CM CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT CM 4 O1 HM1 HM2 HM3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MAG 33 HETNAM MAG BETA-METHYL-N-ACETYL-D-GLUCOSAMINE FORMUL MAG C9 H17 N1 O6 RESIDUE MAH 21 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C6 O7 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT C6 4 C3 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT O7 2 C3 HO7 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO7 1 O7 END HET MAH 21 HETNAM MAH 3-HYDROXY-3-METHYL-GLUTARIC ACID FORMUL MAH C6 H10 O5 RESIDUE MAI 30 CONECT N 3 CA HN1A HN2 CONECT CA 4 N CF CB HA CONECT CF 4 CA CJ OH HF CONECT CJ 4 CF HJ1 HJ2 HJ3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT OH 2 CF HO CONECT HN1A 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HF 1 CF CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HJ3 1 CJ CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT HO 1 OH END HET MAI 30 HETNAM MAI DEOXO-METHYLARGININE FORMUL MAI C7 H18 N4 O1 RESIDUE MAJ 24 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C6 H4 CONECT C5 3 C1 C6 C9 CONECT C6 3 C4 C5 C7 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C5 C8 H91 H92 CONECT S1 4 C2 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET MAJ 24 HETNAM MAJ indane-5-sulfonamide FORMUL MAJ C9 H11 N1 O2 S1 RESIDUE MAK 10 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT HO2 1 O2 CONECT HO5 1 O5 END HET MAK 10 HETNAM MAK ALPHA-KETOMALONIC ACID FORMUL MAK C3 H2 O5 RESIDUE MAL 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C4' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET MAL 45 HETNAM MAL MALTOSE FORMUL MAL C12 H22 O11 RESIDUE MAM 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MAM 27 HETNAM MAM 1-O-METHYL-ALPHA-D-MANNOSE FORMUL MAM C7 H14 O6 RESIDUE MAN 24 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MAN 24 HETNAM MAN ALPHA-D-MANNOSE FORMUL MAN C6 H12 O6 RESIDUE MAO 45 CONECT N 3 OA HN1 HN2 CONECT OA 2 N CB CONECT CB 4 OA CG HB1 HB2 CONECT CG 4 CB ND HG1 HG2 CONECT ND 3 CG CE C5' CONECT CE 4 ND HE1 HE2 HE3 CONECT C5' 4 ND C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET MAO 45 HETNAM MAO 5'-DEOXY-5'-[N-METHYL-N-(2-AMINOOXYETHYL) AMINO]ADENOSI HETNAM 2 MAO NE FORMUL MAO C13 H21 N7 O4 RESIDUE MAP 48 CONECT PG 4 O1G O2G O3G N3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B N3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT N3B 3 PG PB HNB1 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA MG CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT MG 1 O2A CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HNB1 1 N3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET MAP 48 HETNAM MAP MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPHATE FORMUL MAP C10 H16 Mg1 N6 O12 P3 RESIDUE MAQ 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C9 C3 CONECT C9 4 C2 H91 H92 H93 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 C8 H3 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 H21 H22 CONECT N1 2 C8 C7 CONECT C7 3 N1 O1 C4 CONECT O1 1 C7 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1 1 C1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H3 1 N3 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 END HET MAQ 22 HETNAM MAQ 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE FORMUL MAQ C9 H9 N3 O1 RESIDUE MAR 86 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN'1 HN'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' CB1 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT CB1 4 O4' CB2 OB5 HB1 CONECT CB2 4 CB1 CB3 HB21 HB22 CONECT CB3 4 CB2 OB3 CB4 HB3 CONECT OB3 2 CB3 HOB3 CONECT CB4 4 CB3 OB4 CB5 HB4 CONECT OB4 2 CB4 HOB4 CONECT CB5 4 CB4 OB5 CB6 HB5 CONECT OB5 2 CB1 CB5 CONECT CB6 4 CB5 HB61 HB62 HB63 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HN'1 1 N3' CONECT HN'2 1 N3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HB1 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB3 1 CB3 CONECT HOB3 1 OB3 CONECT HB4 1 CB4 CONECT HOB4 1 OB4 CONECT HB5 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HB63 1 CB6 END HET MAR 86 HETSYN MAR MAR70;DAUNOMYCIN DERIVATIVE HETNAM MAR 4'-EPI-4'-(2-DEOXYFUCOSE)DAUNOMYCIN FORMUL MAR C33 H39 N1 O13 RESIDUE MAS 14 CONECT S 4 O1 O2 N O3 CONECT O1 1 S CONECT O2 1 S CONECT N 3 S C1 C2 CONECT C1 4 N H11 H12 H13 CONECT C2 4 N H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT O3 2 S H3 CONECT H3 1 O3 END HET MAS 14 HETNAM MAS dimethylsulfamic acid FORMUL MAS C2 H7 N1 O3 S1 RESIDUE MAT 32 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT C6 4 C7 C8 N4 H6 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 O3 H91 H92 H93 CONECT O1 2 C1 HO1 CONECT O3 2 C3 C9 CONECT N4 3 C4 C6 HN4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO1 1 O1 CONECT HN4 1 N4 END HET MAT 32 HETNAM MAT 2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-METHYL ALPHA-L-THRE HETNAM 2 MAT O-PENTOPYRANOSIDE FORMUL MAT C9 H19 N1 O3 RESIDUE MAU 120 CONECT C2 3 C3 N1 O2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 N1 HC6 CONECT C7 3 C3 C8 O7 CONECT C8 3 C7 C9 C41 CONECT C20 4 C21 C19 O20 HC02 CONECT C21 3 C20 C22 C44 CONECT C24 3 C25 C23 HC42 CONECT C25 4 C24 N26 H251 H252 CONECT O4 2 C4 HO4 CONECT O7 1 C7 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 HC01 CONECT C11 3 C10 C12 HC11 CONECT C12 3 C11 C13 HC21 CONECT C13 3 C12 C14 HC31 CONECT C14 4 C13 C15 O18 HC41 CONECT C15 4 C14 C16 O15 HC51 CONECT C16 4 C15 C17 O16 HC61 CONECT C17 4 C16 C19 O18 HC71 CONECT C19 4 C20 C17 C42 HC91 CONECT C22 3 C21 C23 HC22 CONECT C23 3 C24 C22 HC32 CONECT O15 2 C15 HO51 CONECT N1 3 C2 C6 C40 CONECT C40 4 N1 H401 H402 H403 CONECT O2 1 C2 CONECT C41 4 C8 H411 H412 H413 CONECT O16 2 C16 HO61 CONECT O18 2 C14 C17 CONECT C42 4 C19 H421 H422 H423 CONECT O20 2 C20 C43 CONECT C43 4 O20 H431 H432 H433 CONECT C44 4 C21 H441 H442 H443 CONECT N26 3 C25 C27 HN62 CONECT C27 3 N26 O27 C28 CONECT O27 1 C27 CONECT C45 4 C46 C28 H451 H452 CONECT C46 4 C45 H461 H462 H463 CONECT C28 4 C27 C45 C29 HC82 CONECT C29 4 C28 O29 C30 O34 CONECT O29 2 C29 HO92 CONECT C30 4 C29 O30 C31 H30 CONECT O30 2 C30 HO3 CONECT C31 4 C30 O31 C32 HC13 CONECT O31 2 C31 HO13 CONECT C32 4 C31 C47 C48 C33 CONECT C47 4 C32 H471 H472 H473 CONECT C48 4 C32 H481 H482 H483 CONECT C33 4 C32 O34 C35 HC33 CONECT O34 2 C29 C33 CONECT C35 3 C33 C36 HC53 CONECT C36 3 C35 C37 HC63 CONECT C37 3 C36 C38 HC73 CONECT C38 3 C37 C39 HC83 CONECT C39 4 C38 H391 H392 H393 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC02 1 C20 CONECT HC42 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HO4 1 O4 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT HC11 1 C11 CONECT HC21 1 C12 CONECT HC31 1 C13 CONECT HC41 1 C14 CONECT HC51 1 C15 CONECT HC61 1 C16 CONECT HC71 1 C17 CONECT HC91 1 C19 CONECT HC22 1 C22 CONECT HC32 1 C23 CONECT HO51 1 O15 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT HO61 1 O16 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HN62 1 N26 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HC82 1 C28 CONECT HO92 1 O29 CONECT H30 1 C30 CONECT HO3 1 O30 CONECT HC13 1 C31 CONECT HO13 1 O31 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT HC33 1 C33 CONECT HC53 1 C35 CONECT HC63 1 C36 CONECT HC73 1 C37 CONECT HC83 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET MAU 120 HETSYN MAU AURODOX; 1-METHYLMOCIMYCIN; ANTIBIOTIC X-5108; GOLDINOD HETSYN 2 MAU OX; GOLDINOMYCIN HETNAM MAU N-METHYL KIRROMYCIN FORMUL MAU C44 H62 N2 O12 RESIDUE MAV 23 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 HO6B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO6B 1 O6B END HET MAV 23 HETNAM MAV alpha-D-mannopyranuronic acid FORMUL MAV C6 H10 O7 RESIDUE MAW 20 CONECT O1 2 C1 H9 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 2 C6 H10 CONECT O6B 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H9 1 O1 CONECT H10 1 O6A END HET MAW 20 HETNAM MAW 4-deoxy-alpha-L-erythro-hex-4-enopyranuronic acid FORMUL MAW C6 H8 O6 RESIDUE MAX 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O25 CONECT C3 3 C2 C4 O24 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 O10 H9C1 H9C2 CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 O13 CONECT C12 4 C8 C11 C14 H12 CONECT O13 1 C11 CONECT C14 4 C12 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O23 CONECT C19 3 C18 C20 O21 CONECT C20 3 C15 C19 H20 CONECT O21 2 C19 C22 CONECT C22 4 O21 H221 H222 H223 CONECT O23 2 C18 H23 CONECT O24 2 C3 H24 CONECT O25 2 C2 C26 CONECT C26 4 O25 H261 H262 H263 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H23 1 O23 CONECT H24 1 O24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET MAX 48 HETSYN MAX ARTIGENIN CONGENER; DIBENZYLBUTYROLACTONE LIGNANOLIDE HETNAM MAX MATAIRESINOL FORMUL MAX C20 H22 O6 RESIDUE MAY 61 CONECT F 1 P1 CONECT C1 4 P1 C2 H1 H1A CONECT O1 1 P1 CONECT P1 4 F C1 O1 O2 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 P1 CM CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT CM 4 O2 HM HMA HMB CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET MAY 61 HETSYN MAY MAFP HETNAM MAY METHYL ARACHIDONYL FLUOROPHOSPHONATE FORMUL MAY C21 H36 F1 O2 P1 RESIDUE MAZ 20 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 HC4 CONECT C6 3 C1 C5 HC6 CONECT C12 4 C3 O13 H121 H122 CONECT O13 2 C12 C16 CONECT C16 3 O13 O18 H16 CONECT O18 1 C16 CONECT N11 3 C5 H111 H112 CONECT C5 3 C4 C6 N11 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H111 1 N11 CONECT H112 1 N11 END HET MAZ 20 HETSYN MAZ META-AMINO BENZYLOCARBONYL HETNAM MAZ FORMIC ACID 3-AMINO-BENZYL ESTER FORMUL MAZ C8 H9 N1 O2 RESIDUE MB0 43 CONECT C1L 4 C1J C1Y H1L H1LA CONECT C1J 4 C1L N1W H1J H1JA CONECT N1W 3 C1J C1A C1K CONECT C1A 4 N1W H1A H1AA H1AB CONECT C1K 4 N1W C1M H1K H1KA CONECT C1M 4 C1K C1Y H1M H1MA CONECT C1Y 4 C1L C1M N1N C1V CONECT N1N 3 C1Y C1O HN1N CONECT C1O 3 N1N O1D C1R CONECT O1D 1 C1O CONECT C1R 3 C1O N1X C1S CONECT N1X 3 C1R C1B C1U CONECT C1B 4 N1X H1B H1BA H1BB CONECT C1U 3 N1X C1Q C1T CONECT C1Q 3 C1U CL1F C1P CONECT CL1F 1 C1Q CONECT C1P 3 C1Q CL1E C1H CONECT CL1E 1 C1P CONECT C1H 3 C1P C1I H1H CONECT C1I 3 C1H C1T H1I CONECT C1T 3 C1U C1I C1S CONECT C1S 3 C1R C1T C1V CONECT C1V 4 C1Y C1S C1G H1V CONECT C1G 2 C1V N1C CONECT N1C 1 C1G CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H1J 1 C1J CONECT H1JA 1 C1J CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1K 1 C1K CONECT H1KA 1 C1K CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT HN1N 1 N1N CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1H 1 C1H CONECT H1I 1 C1I CONECT H1V 1 C1V END HET MB0 43 HETNAM MB0 (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydr HETNAM 2 MB0 ospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile FORMUL MB0 C18 H18 Cl2 N4 O1 RESIDUE MB1 19 CONECT S1 4 O1 O2 N1 C4 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S1 C3 C5 CONECT C5 3 C4 C6 CL CONECT C6 3 C1 C5 H6 CONECT CL 1 C5 CONECT N2 3 C2 O3 O4 CONECT O3 1 N2 CONECT O4 1 N2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 END HET MB1 19 HETNAM MB1 2-chloro-5-nitrobenzenesulfonamide FORMUL MB1 C6 H5 Cl1 N2 O4 S1 RESIDUE MB2 35 CONECT F20 1 C19 CONECT C19 3 F20 C18 C21 CONECT C18 3 C19 C17 H1 CONECT C17 3 C18 C16 H2 CONECT C21 3 C19 C22 H3 CONECT C22 3 C21 C16 H4 CONECT C16 3 C17 C22 S13 CONECT S13 4 C16 O14 O15 N12 CONECT O14 1 S13 CONECT O15 1 S13 CONECT N12 3 S13 C10 H5 CONECT C10 3 N12 O11 N9 CONECT O11 1 C10 CONECT N9 3 C10 C8 H6 CONECT C8 3 N9 C7 C23 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H8 CONECT C23 3 C8 N24 H9 CONECT N24 2 C23 C5 CONECT C5 3 C6 N24 S1 CONECT S1 4 C5 O2 O3 N4 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 H10 H11 CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 N12 CONECT H6 1 N9 CONECT H7 1 C7 CONECT H8 1 C6 CONECT H9 1 C23 CONECT H10 1 N4 CONECT H11 1 N4 END HET MB2 35 HETNAM MB2 5-({[(4-fluorophenyl)sulfonyl]carbamoyl}amino)pyridine- HETNAM 2 MB2 2-sulfonamide FORMUL MB2 C12 H11 F1 N4 O5 S2 RESIDUE MB3 16 CONECT CAA 4 NAG HAA HAAA HAAB CONECT OAB 1 CAF CONECT CAC 4 CAD CAE HAC HACA CONECT CAD 4 CAC CAF HAD HADA CONECT CAE 4 CAC NAG HAE HAEA CONECT CAF 3 OAB CAD NAG CONECT NAG 3 CAA CAE CAF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE END HET MB3 16 HETNAM MB3 1-methylpyrrolidin-2-one FORMUL MB3 C5 H9 N1 O1 RESIDUE MB4 38 CONECT C19 3 C18 C21 H1 CONECT C18 3 C19 C17 H2 CONECT C17 3 C18 C16 C20 CONECT C21 3 C19 C22 H3 CONECT C22 3 C21 C16 H4 CONECT C16 3 C17 C22 S13 CONECT S13 4 C16 O14 O15 N12 CONECT O14 1 S13 CONECT O15 1 S13 CONECT N12 3 S13 C10 H5 CONECT C10 3 N12 O11 N9 CONECT O11 1 C10 CONECT N9 3 C10 C8 H6 CONECT C8 3 N9 C7 C23 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H8 CONECT C23 3 C8 N24 H9 CONECT N24 2 C23 C5 CONECT C5 3 C6 N24 S1 CONECT S1 4 C5 O2 O3 N4 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 H10 H11 CONECT C20 4 C17 H12 H13 H14 CONECT H1 1 C19 CONECT H2 1 C18 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 N12 CONECT H6 1 N9 CONECT H7 1 C7 CONECT H8 1 C6 CONECT H9 1 C23 CONECT H10 1 N4 CONECT H11 1 N4 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C20 END HET MB4 38 HETNAM MB4 5-({[(2-methylphenyl)sulfonyl]carbamoyl}amino)pyridine- HETNAM 2 MB4 2-sulfonamide FORMUL MB4 C13 H14 N4 O5 S2 RESIDUE MB6 35 CONECT CL1 1 C19 CONECT C19 3 CL1 C18 C21 CONECT C18 3 C19 C17 H1 CONECT C17 3 C18 C16 H2 CONECT C21 3 C19 C22 H3 CONECT C22 3 C21 C16 H4 CONECT C16 3 C17 C22 S13 CONECT S13 4 C16 O14 O15 N12 CONECT O14 1 S13 CONECT O15 1 S13 CONECT N12 3 S13 C10 H5 CONECT C10 3 N12 O11 N9 CONECT O11 1 C10 CONECT N9 3 C10 C8 H6 CONECT C8 3 N9 C7 C23 CONECT C7 3 C8 N6 H7 CONECT N6 2 C7 C5 CONECT C23 3 C8 C24 H8 CONECT C24 3 C23 C5 H9 CONECT C5 3 N6 C24 S1 CONECT S1 4 C5 O2 O3 N4 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 H10 H11 CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 N12 CONECT H6 1 N9 CONECT H7 1 C7 CONECT H8 1 C23 CONECT H9 1 C24 CONECT H10 1 N4 CONECT H11 1 N4 END HET MB6 35 HETNAM MB6 5-({[(4-chlorophenyl)sulfonyl]carbamoyl}amino)pyridine- HETNAM 2 MB6 2-sulfonamide FORMUL MB6 C12 H11 Cl1 N4 O5 S2 RESIDUE MB7 38 CONECT C20 4 C19 H1 H2 H3 CONECT C19 3 C20 C18 C21 CONECT C18 3 C19 C17 H4 CONECT C17 3 C18 C16 H5 CONECT C21 3 C19 C22 H6 CONECT C22 3 C21 C16 H7 CONECT C16 3 C17 C22 S13 CONECT S13 4 C16 O14 O15 N12 CONECT O14 1 S13 CONECT O15 1 S13 CONECT N12 3 S13 C10 H8 CONECT C10 3 N12 O11 N9 CONECT O11 1 C10 CONECT N9 3 C10 C8 H9 CONECT C8 3 N9 C7 C23 CONECT C7 3 C8 C6 H10 CONECT C6 3 C7 C5 H11 CONECT C23 3 C8 N24 H12 CONECT N24 2 C23 C5 CONECT C5 3 C6 N24 S1 CONECT S1 4 C5 O2 O3 N4 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 H13 H14 CONECT H1 1 C20 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C18 CONECT H5 1 C17 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 N12 CONECT H9 1 N9 CONECT H10 1 C7 CONECT H11 1 C6 CONECT H12 1 C23 CONECT H13 1 N4 CONECT H14 1 N4 END HET MB7 38 HETNAM MB7 5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine- HETNAM 2 MB7 2-sulfonamide FORMUL MB7 C13 H14 N4 O5 S2 RESIDUE MB8 15 CONECT C 3 O O2 C2 CONECT O 1 C CONECT O2 2 C H1 CONECT C2 3 C C3 C4 CONECT C3 4 C2 H2 H3 H4 CONECT C4 3 C2 C5 H5 CONECT C5 4 C4 H6 H7 H8 CONECT H1 1 O2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C5 END HET MB8 15 HETNAM MB8 (2Z)-2-methylbut-2-enoic acid FORMUL MB8 C5 H8 O2 RESIDUE MB9 40 CONECT C1K 4 C1I C1W H1K H1KA CONECT C1I 4 C1K N1M H1I H1IA CONECT N1M 3 C1I C1J HN1M CONECT C1J 4 N1M C1L H1J H1JA CONECT C1L 4 C1J C1W H1L H1LA CONECT C1W 4 C1K C1L N1N C1U CONECT N1N 3 C1W C1O HN1N CONECT C1O 3 N1N O1C C1Q CONECT O1C 1 C1O CONECT C1Q 3 C1O N1V C1R CONECT N1V 3 C1Q C1A C1T CONECT C1A 4 N1V H1A H1AA H1AB CONECT C1T 3 N1V C1H C1S CONECT C1H 3 C1T C1P H1H CONECT C1P 3 C1H CL1D C1F CONECT CL1D 1 C1P CONECT C1F 3 C1P C1G H1F CONECT C1G 3 C1F C1S H1G CONECT C1S 3 C1T C1G C1R CONECT C1R 3 C1Q C1S C1U CONECT C1U 4 C1W C1R C1E H1U CONECT C1E 2 C1U N1B CONECT N1B 1 C1E CONECT H1K 1 C1K CONECT H1KA 1 C1K CONECT H1I 1 C1I CONECT H1IA 1 C1I CONECT HN1M 1 N1M CONECT H1J 1 C1J CONECT H1JA 1 C1J CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT HN1N 1 N1N CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1H 1 C1H CONECT H1F 1 C1F CONECT H1G 1 C1G CONECT H1U 1 C1U END HET MB9 40 HETNAM MB9 (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[be HETNAM 2 MB9 ta-carboline-3,4'-piperidine]-4-carbonitrile FORMUL MB9 C17 H17 Cl1 N4 O1 RESIDUE MBA 19 CONECT N 3 C1 HN1 HN2 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C2' C3 H2 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT HN1 1 N CONECT HN2 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MBA 19 HETNAM MBA 2-METHYLBUTYLAMINE FORMUL MBA C5 H13 N1 RESIDUE MBB 66 CONECT C 3 C2 C4 N CONECT C1 3 C3 C5 C6 CONECT C2 3 C C3 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 C C5 H4 CONECT C5 3 C1 C4 C25 CONECT N 3 C CN1 CN2 CONECT C6 3 C1 N1 N2 CONECT C7 3 C8 C12 N1 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT N1 2 C6 C7 CONECT N2 3 C6 C8 HN2 CONECT C13 3 C11 N3 N4 CONECT C14 3 C15 N3 C19 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N5 CONECT N3 2 C13 C14 CONECT N4 3 C13 C15 HN4 CONECT C19 3 C14 C18 H19 CONECT N5 3 C18 C20 C23 CONECT N6 3 C21 C22 C24 CONECT C20 4 N5 C21 H201 H202 CONECT C21 4 N6 C20 H211 H212 CONECT C22 4 N6 C23 H221 H222 CONECT C23 4 N5 C22 H231 H232 CONECT C24 4 N6 H241 H242 H243 CONECT CN1 4 N HN11 HN12 HN13 CONECT CN2 4 N HN21 HN22 HN23 CONECT C25 4 C5 H251 H252 H253 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN4 1 N4 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN11 1 CN1 CONECT HN12 1 CN1 CONECT HN13 1 CN1 CONECT HN21 1 CN2 CONECT HN22 1 CN2 CONECT HN23 1 CN2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET MBB 66 HETNAM MBB 2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPER HETNAM 2 MBB AZINYL)-2,5'-BI-BENZIMIDAZOLE FORMUL MBB C28 H31 N7 RESIDUE MBC 42 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O4 C7 CONECT O4 2 C3 C5 CONECT C5 3 C1 O4 C6 CONECT C6 3 C5 C8 C12 CONECT C7 3 C3 N13 N16 CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C22 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 H12 CONECT N13 3 C7 C14 HN13 CONECT C14 3 N13 C15 C20 CONECT C15 3 C14 N16 C17 CONECT N16 2 C7 C15 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C14 C19 H20 CONECT C21 3 C18 N25 N26 CONECT C22 3 C10 N23 N24 CONECT N23 2 C22 HN23 CONECT N24 3 C22 H241 H242 CONECT N25 2 C21 HN25 CONECT N26 3 C21 H261 H262 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN13 1 N13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT HN25 1 N25 CONECT H261 1 N26 CONECT H262 1 N26 END HET MBC 42 HETSYN MBC DB 293 HETNAM MBC 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-FURYL)-1H-BENZIMI HETNAM 2 MBC DAZOLE-5-CARBOXIMIDAMIDE FORMUL MBC C19 H16 N6 O1 RESIDUE MBD 17 CONECT CA1 3 OA1 CA2 CA6 CONECT OA1 2 CA1 HA1 CONECT CA2 3 CA1 OA2 CA3 CONECT OA2 2 CA2 HA2 CONECT CA3 3 CA2 CB3 CA4 CONECT CB3 4 CA3 HB31 HB32 HB33 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT HA1 1 OA1 CONECT HA2 1 OA2 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HB33 1 CB3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 END HET MBD 17 HETSYN MBD 3-METHYL-BENZENE-1,2-DIOL HETNAM MBD 3-METHYLCATECHOL FORMUL MBD C7 H8 O2 RESIDUE MBF 23 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 O5 HA CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT H1 1 O1 CONECT HA 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 END HET MBF 23 HETNAM MBF 2-DEOXY-2-FLUORO-BETA-D-MANNOSE FORMUL MBF C6 H11 F1 O5 RESIDUE MBG 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MBG 27 HETNAM MBG METHYL-BETA-GALACTOSE FORMUL MBG C7 H14 O6 RESIDUE MBH 29 CONECT N1 4 N2 C C1M CA2 CONECT N2 3 N1 HN21 HN22 CONECT C 4 N1 C1 H1 H2A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1M 4 N1 H1M1 H1M2 H1M3 CONECT CA2 4 N1 CA1 HA21 HA22 CONECT CA1 3 CA2 O OXT CONECT O 1 CA1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1 1 C CONECT H2A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT OXT 2 CA1 HXT CONECT HXT 1 OXT END HET MBH 29 HETNAM MBH (1R)-1-benzyl-1-(carboxymethyl)-1-methyldiazanium FORMUL MBH C10 H15 N2 O2 1+ RESIDUE MBM 70 CONECT C 3 C1 N1 H CONECT N 2 C3 C10 CONECT O 1 C4 CONECT C1 3 C C2 H1 CONECT N1 2 C C5 CONECT O1 2 C7 C15 CONECT C2 3 C1 C6 H2 CONECT N2 3 C3 C4 HN2 CONECT O2 1 C18 CONECT C3 3 N N2 N3 CONECT N3 3 C3 C24 HN3 CONECT O3 1 C23 CONECT C4 3 O N2 C6 CONECT N4 3 C16 C18 C19 CONECT C5 3 N1 C6 H5 CONECT N5 3 C17 C23 C25 CONECT C6 3 C2 C4 C5 CONECT C7 3 O1 C8 C9 CONECT C8 3 C7 C12 H8 CONECT C9 4 C7 H9 H9A H9B CONECT C10 3 N C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C8 C11 C15 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 O1 C12 C14 CONECT C16 4 N4 C20 H16 H16A CONECT C17 4 N5 C18 H17 H17A CONECT C18 3 O2 N4 C17 CONECT C19 4 N4 C21 H19 H19A CONECT C20 4 C16 C21 H20 H20A CONECT C21 4 C19 C20 H21 H21A CONECT C22 4 C24 C26 H22 H22A CONECT C23 3 O3 N5 C24 CONECT C24 4 N3 C22 C23 H24 CONECT C25 4 N5 C27 H25 H25A CONECT C26 4 C22 C27 H26 H26A CONECT C27 4 C25 C26 H27 H27A CONECT H 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 END HET MBM 70 HETNAM MBM N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-o HETNAM 2 MBM xo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyr HETNAM 3 MBM idine-3-carboxamide FORMUL MBM C28 H32 N6 O4 RESIDUE MBN 15 CONECT C 4 C1 H1 H2A H3A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H1 1 C CONECT H2A 1 C CONECT H3A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET MBN 15 HETNAM MBN TOLUENE FORMUL MBN C7 H8 RESIDUE MBO 15 CONECT HG 1 CE1 CONECT CE1 3 HG CE2 CE6 CONECT CE2 3 CE1 CE3 HE2 CONECT CE3 3 CE2 CE4 HE3 CONECT CE4 3 CE3 CE5 CZ CONECT CE5 3 CE4 CE6 HE5 CONECT CE6 3 CE1 CE5 HE6 CONECT CZ 3 CE4 OZ1 OZ2 CONECT OZ1 1 CZ CONECT OZ2 2 CZ HZ2 CONECT HE2 1 CE2 CONECT HE3 1 CE3 CONECT HE5 1 CE5 CONECT HE6 1 CE6 CONECT HZ2 1 OZ2 END HET MBO 15 HETNAM MBO MERCURIBENZOIC ACID FORMUL MBO C7 H5 Hg1 O2 RESIDUE MBP 30 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C4' 3 O4' C2' C60 CONECT O4' 1 C4' CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT C2' 4 C4' C3' C12 H2' CONECT C12 4 C2' H121 H122 H123 CONECT N9 2 C4 C8 CONECT N3 2 C2 C4 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 C60 CONECT C60 4 C4' O6 H601 H602 CONECT N7 3 C5 C8 H7 CONECT C8 3 N9 N7 H8 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H2' 1 C2' CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H7 1 N7 CONECT H8 1 C8 END HET MBP 30 HETNAM MBP 1-[(2-AMINO-6,9-DIHYDRO-1H-PURIN-6-YL)OXY]-3-METHYL-2-B HETNAM 2 MBP UTANOL FORMUL MBP C10 H13 N5 O2 RESIDUE MBQ 50 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CQ1 HB2 HB3 CONECT CQ1 3 CB CQ2 CQ6 CONECT CQ2 3 CQ1 OQ2 CQ3 CONECT OQ2 2 CQ2 HQ2 CONECT CQ3 3 CQ2 CQ4 HQ3 CONECT CQ4 3 CQ3 OQ4 CQ5 CONECT OQ4 2 CQ4 HQ4 CONECT CQ5 3 CQ4 CQ6 NQ5 CONECT CQ6 3 CQ1 CQ5 HQ6 CONECT NQ5 3 CQ5 CAD HQ5 CONECT CAD 3 NQ5 CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC OAA HAB CONECT OAA 1 CAB CONECT CAE 4 CAD OAF HAE1 HAE2 CONECT OAF 2 CAE CAG CONECT CAG 3 OAF CAM CAH CONECT CAM 3 CAG CAL HAM CONECT CAL 3 CAM CAJ HAL CONECT CAJ 3 CAL CAK CAI CONECT CAK 4 CAJ HAK3 HAK2 HAK1 CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAG CAI HAH CONECT C 3 CA OXT O CONECT OXT 2 C HO1 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HQ2 1 OQ2 CONECT HQ3 1 CQ3 CONECT HQ4 1 OQ4 CONECT HQ6 1 CQ6 CONECT HQ5 1 NQ5 CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAK3 1 CAK CONECT HAK2 1 CAK CONECT HAK1 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HO1 1 OXT END HET MBQ 50 HETNAM MBQ 2-HYDROXY-5-({1-[(4-METHYLPHENOXY)METHYL]-3-OXOPROP-1-E HETNAM 2 MBQ NYL}AMINO)-L-TYROSINE FORMUL MBQ C20 H22 N2 O6 RESIDUE MBR 5 CONECT C1 4 BR2 BR1 BR3 H1 CONECT BR2 1 C1 CONECT BR1 1 C1 CONECT BR3 1 C1 CONECT H1 1 C1 END HET MBR 5 HETNAM MBR TRIBROMOMETHANE FORMUL MBR C1 H1 Br3 RESIDUE MBS 49 CONECT C5 4 O6 H51 H52 H53 CONECT O6 2 C5 C16 CONECT C16 4 O6 C12 H161 H162 CONECT C12 2 C16 C4 CONECT C4 2 C12 C3 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 N1 H21 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO11 CONECT N1 3 C2 S11 HN1 CONECT S11 4 N1 O3 O4 C21 CONECT O3 1 S11 CONECT O4 1 S11 CONECT C21 3 S11 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 C6 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C6 3 C24 C32 C36 CONECT C32 3 C6 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 O5 CONECT C35 3 C34 C36 H351 CONECT C36 3 C6 C35 H361 CONECT O5 2 C34 C7 CONECT C7 4 O5 H71 H72 H73 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT HO11 1 O1 CONECT HN1 1 N1 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H361 1 C36 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET MBS 49 HETNAM MBS R-2-{[4'-METHOXY-(1,1'-BIPHENYL)-4-YL]-SULFONYL}-AMINO- HETNAM 2 MBS 6-METHOXY-HEX-4-YNOIC ACID FORMUL MBS C20 H21 N1 O6 S1 RESIDUE MBT 38 CONECT C1 3 C2 N6 C14 CONECT C2 3 C1 S3 C11 CONECT S3 2 C2 C4 CONECT C4 3 S3 C5 C7 CONECT C5 3 C4 N6 C10 CONECT N6 2 C1 C5 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 N15 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 C12 H11 CONECT C12 3 C11 C13 N18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C1 C13 H14 CONECT N15 3 C8 C16 C17 CONECT C16 4 N15 H161 H162 H163 CONECT C17 4 N15 H171 H172 H173 CONECT N18 3 C12 C19 C20 CONECT C19 4 N18 H191 H192 H193 CONECT C20 4 N18 H201 H202 H203 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET MBT 38 HETSYN MBT METHYLENE BLUE HETNAM MBT 3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM FORMUL MBT C16 H18 N3 S1 1+ RESIDUE MBV 81 CONECT O1 1 C1 CONECT C1 3 O1 N1 C2 CONECT N1 3 C1 C4 HN1 CONECT C4 3 N1 C3 C5 CONECT C2 3 C1 C3 C1A CONECT C3 3 C4 C2 C2A CONECT C1A 4 C2 H1A1 H1A2 H1A3 CONECT C2A 4 C3 C3A H2A1 H2A2 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 N2 C7 CONECT N2 2 C6 C9 CONECT C9 3 N2 C8 C10 CONECT C7 3 C6 C8 C1B CONECT C8 3 C9 C7 C6B CONECT C1B 4 C7 C2B H1B1 H1B2 CONECT C6B 4 C8 H6B1 H6B2 H6B3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N3 C12 CONECT N3 3 C11 C14 HN3 CONECT C14 3 N3 C13 C15 CONECT C12 3 C11 C13 C6C CONECT C13 3 C14 C12 C1C CONECT C6C 4 C12 H6C1 H6C2 H6C3 CONECT C1C 4 C13 C2C H1C1 H1C2 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N4 C17 CONECT N4 3 C16 C19 HN4 CONECT C19 3 N4 C18 O20 CONECT C17 3 C16 C18 C2D CONECT C18 3 C19 C17 C1D CONECT C2D 4 C17 C3D H2D1 H2D2 CONECT C1D 4 C18 H1D1 H1D2 H1D3 CONECT O20 1 C19 CONECT C3A 4 C2A H3A1 H3A2 H3A3 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 3 C2B O4B O5B CONECT O4B 2 C3B H4B CONECT O5B 1 C3B CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 3 C2C O4C O5C CONECT O4C 2 C3C H4C CONECT O5C 1 C3C CONECT C3D 4 C2D H3D1 H3D2 H3D3 CONECT HN1 1 N1 CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1A3 1 C1A CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT HC5 1 C5 CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H10 1 C10 CONECT HN3 1 N3 CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6C3 1 C6C CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H15 1 C15 CONECT HN4 1 N4 CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H1D1 1 C1D CONECT H1D2 1 C1D CONECT H1D3 1 C1D CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3A3 1 C3A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H4B 1 O4B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H4C 1 O4C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3D3 1 C3D END HET MBV 81 HETNAM MBV MESOBILIVERDIN IV ALPHA FORMUL MBV C33 H38 N4 O6 RESIDUE MBY 35 CONECT O6 2 C6 H17 CONECT C6 3 O6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C6 C4 S7 CONECT C9 3 C4 C8 C7 CONECT C8 3 C9 S7 H3 CONECT S7 2 C5 C8 CONECT C7 4 C9 N4' H4 H5 CONECT N4' 3 C7 C4' C1' CONECT C4' 4 N4' C5' C3' H7 CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' H10 CONECT C3' 4 C4' O3' C2' H11 CONECT O3' 2 C3' H12 CONECT C2' 4 C3' O2' C1' H13 CONECT O2' 2 C2' H14 CONECT C1' 4 N4' C2' H15 H16 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 O5' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C2' CONECT H14 1 O2' CONECT H15 1 C1' CONECT H16 1 C1' CONECT H17 1 O6 END HET MBY 35 HETNAM MBY (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d] HETNAM 2 MBY pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol FORMUL MBY C12 H15 N3 O4 S1 RESIDUE MBZ 39 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT O3' 2 C3' HO'3 CONECT C1' 4 C2' O4' N1 H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 O5' C4' H5' H5'' CONECT O4' 2 C1' C4' CONECT C5M 4 C6 H71 H72 H73 CONECT C6 3 C5M C7 C12 CONECT C7 3 C6 N7 C9 CONECT N7 2 C7 C8 CONECT C8 3 N7 N1 H8 CONECT N1 3 C1' C8 C9 CONECT C9 3 C7 N1 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 H12 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HO'3 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET MBZ 39 HETNAM MBZ 1-[2-DEOXYRIBOFURANOSYL]-4-METHYL-BENZOIMIDAZOLE-5'-MON HETNAM 2 MBZ OPHOSPHATE FORMUL MBZ C13 H17 N2 O6 P1 RESIDUE MC 39 CONECT C51 3 C5 C81 N4 CONECT C5 3 C51 C6 O5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 N7 CONECT C8 3 C7 C81 O8 CONECT C81 3 C51 C8 C9 CONECT C9 3 C81 C91 C10 CONECT C91 3 C9 N4 C1 CONECT C11 4 C6 H111 H112 H113 CONECT N4 3 C51 C91 C3 CONECT N7 3 C7 H71 H72 CONECT O5 1 C5 CONECT O8 1 C8 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 C12 CONECT C12 3 O10 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 H141 H142 CONECT C1 4 C91 C2 O0 H1 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 N4 C2 H31 H32 CONECT N1 3 C2 H11 H12 CONECT O0 2 C1 H0 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H0 1 O0 END HET MC 39 HETSYN MC CARBAMIC ACID 2,6-DIAMINO-1-HYDROXY-5-METHYL-4,7-DIOXO- HETSYN 2 MC 2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMET HETSYN 3 MC HYL ESTER HETNAM MC 1,2-CIS-1-HYDROXY-2,7-DIAMINO-MITOSENE FORMUL MC C14 H16 N4 O5 RESIDUE MC1 58 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 C6 C10 CONECT C3 4 C2 N4 C11 H14 CONECT N4 3 C3 C5 H13 CONECT C5 4 S1 N4 C9 H12 CONECT C6 4 C2 H16 H17 H18 CONECT C7 3 O8 C9 OG CONECT O8 1 C7 CONECT C9 4 C5 C7 N14 H11 CONECT C10 4 C2 H19 H20 H21 CONECT C11 3 C3 O12 O13 CONECT O12 1 C11 CONECT O13 1 C11 CONECT N14 3 C9 C15 H10 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 O25 CONECT C19 3 C18 C20 H6 CONECT C20 3 C19 C21 H5 CONECT C21 3 C20 C22 H4 CONECT C22 3 C17 C21 O23 CONECT O23 2 C22 C24 CONECT C24 4 O23 H241 H242 H243 CONECT O25 2 C18 C26 CONECT C26 4 O25 H7 H8 H9 CONECT N 3 CA H H2 CONECT CA 4 N CB C H24 CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 C7 CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT H14 1 C3 CONECT H13 1 N4 CONECT H12 1 C5 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H11 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C10 CONECT H10 1 N14 CONECT H6 1 C19 CONECT H5 1 C20 CONECT H4 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H7 1 C26 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H 1 N CONECT H2 1 N CONECT H24 1 CA CONECT HB2 1 CB CONECT HB3 1 CB END HET MC1 58 HETNAM MC1 METHICILLIN ACYL-SERINE FORMUL MC1 C20 H25 N3 O9 S1 2- RESIDUE MC2 63 CONECT O2 1 C11 CONECT C11 3 O2 N6 C10 CONECT N6 3 C11 C19 HN6 CONECT C19 3 N6 C21 C17 CONECT C21 3 C19 C20 H21 CONECT C20 3 C21 C25 C18 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C18 3 C20 C22 C16 CONECT C22 3 C23 C18 H22 CONECT C17 3 C19 C16 H17 CONECT C16 3 C18 C17 H16 CONECT C10 4 C11 C12 N2 H10 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N3 H141 H142 CONECT N3 3 C14 C15 HN3 CONECT C15 3 N3 N5 N4 CONECT N5 2 C15 HN5 CONECT N4 3 C15 HN41 HN42 CONECT N2 3 C10 C2 HN2 CONECT C2 3 N2 O1 C1 CONECT O1 1 C2 CONECT C1 4 C2 N1 C3 H1 CONECT N1 3 C1 HN11 HN12 CONECT C3 4 C1 C4 H31 H32 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H5 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C8 H9 CONECT C8 3 C9 C6 H8 CONECT C6 3 C4 C8 H6 CONECT HN6 1 N6 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 END HET MC2 63 HETNAM MC2 N2-(L-PHENYLALANYL)-N1-(NAPHTHALENYL)-L-ARIGNINAMIDE FORMUL MC2 C25 H30 N6 O2 RESIDUE MC3 118 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET MC3 118 HETNAM MC3 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE FORMUL MC3 C36 H72 N1 O8 P1 RESIDUE MC4 96 CONECT C1 3 O1 C2 S1P CONECT O1 1 C1 CONECT C2 3 C1 C3 C52 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 H4 H4A H4B CONECT N1A 2 C2A C6A CONECT O1A 2 P1A HO1A CONECT P1A 4 O1A O2A O3A O5B CONECT C1B 4 C2B O4B N9A H1B CONECT S1P 2 C1 C2P CONECT C2A 3 N1A N3A H2A CONECT O2A 1 P1A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 1 P2A CONECT C4B 4 C3B O4B C5B H4BA CONECT O4B 2 C1B C4B CONECT N4P 3 C3P C5P HN4P CONECT C52 4 C2 H52 H52A H52B CONECT C5A 3 C4A C6A N7A CONECT O5A 2 P2A HO5A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 P1A C5B CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 2 P3B HO7A CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3B HO8A CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1B C4A C8A CONECT O9A 1 P3B CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HO1A 1 O1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4BA 1 C4B CONECT HN4P 1 N4P CONECT H52 1 C52 CONECT H52A 1 C52 CONECT HO5A 1 O5A CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT HO7A 1 O7A CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT HO8A 1 O8A CONECT HN8P 1 N8P CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP CONECT H52B 1 C52 END HET MC4 96 HETNAM MC4 2-METHYLACETOACETYL COA FORMUL MC4 C26 H41 N7 O18 P3 S1 1- RESIDUE MC5 43 CONECT F 1 C20 CONECT N 3 C14 C16 HN CONECT S 2 C13 C16 CONECT C1 3 C2 C3 C4 CONECT O1 2 C7 C18 CONECT C2 3 C1 C6 C8 CONECT O2 1 C14 CONECT C3 3 C1 C9 H3 CONECT O3 1 C16 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C11 C12 CONECT C6 3 C2 C7 H6 CONECT C7 3 O1 C6 C9 CONECT C8 3 C2 C11 H8 CONECT C9 3 C3 C7 H9 CONECT C10 3 C15 C21 H10 CONECT C11 3 C5 C8 H11 CONECT C12 4 C5 C13 H12 H12A CONECT C13 4 S C12 C14 H13 CONECT C14 3 N O2 C13 CONECT C15 3 C10 C17 H15 CONECT C16 3 N S O3 CONECT C17 3 C15 C20 H17 CONECT C18 4 O1 C19 H18 H18A CONECT C19 3 C18 C20 C21 CONECT C20 3 F C17 C19 CONECT C21 3 C10 C19 H21 CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H21 1 C21 END HET MC5 43 HETSYN MC5 Netoglitazone HETNAM MC5 (5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl) HETNAM 2 MC5 -1,3-thiazolidine-2,4-dione FORMUL MC5 C21 H16 F1 N1 O3 S1 RESIDUE MC8 76 CONECT N1 3 C2 N5 S32 CONECT C2 3 N1 N3 O35 CONECT N3 3 C2 C4 C36 CONECT C4 3 N3 N5 C41 CONECT N5 2 N1 C4 CONECT N6 2 C7 C27 CONECT C7 3 N6 S8 N28 CONECT S8 2 C7 C9 CONECT C9 3 S8 C27 H9 CONECT C10 4 C11 C13 N15 H10 CONECT C11 3 C10 O14 H11 CONECT N12 2 C13 C29 CONECT C13 4 C10 N12 H13 H13A CONECT O14 1 C11 CONECT N15 3 C10 C16 HN15 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 N19 C27 CONECT N19 2 C18 O20 CONECT O20 2 N19 C21 CONECT C21 4 O20 C22 C23 C24 CONECT C22 3 C21 O25 O26 CONECT C23 4 C21 H23 H23A H23B CONECT C24 4 C21 H24 H24A H24B CONECT O25 1 C22 CONECT O26 2 C22 HO26 CONECT C27 3 N6 C9 C18 CONECT N28 3 C7 HN28 HN2A CONECT C29 3 N12 O30 N31 CONECT O30 2 C29 O33 CONECT N31 3 C29 S32 HN31 CONECT S32 4 N1 N31 O33 O34 CONECT O33 2 O30 S32 CONECT O34 2 S32 HO34 CONECT O35 1 C2 CONECT C36 4 N3 C37 H36 H36A CONECT C37 4 C36 C38 O39 H37 CONECT C38 4 C37 O40 H38 H38A CONECT O39 2 C37 HO39 CONECT O40 2 C38 HO40 CONECT C41 3 C4 N42 C46 CONECT N42 2 C41 C43 CONECT C43 3 N42 C44 H43 CONECT C44 3 C43 C45 O48 CONECT C45 3 C44 C46 O47 CONECT C46 3 C41 C45 H46 CONECT O47 2 C45 HO47 CONECT O48 2 C44 HO48 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN15 1 N15 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HO26 1 O26 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT HN31 1 N31 CONECT HO34 1 O34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HO39 1 O39 CONECT HO40 1 O40 CONECT H43 1 C43 CONECT H46 1 C46 CONECT HO47 1 O47 CONECT HO48 1 O48 END HET MC8 76 HETSYN MC8 MC-1 HETNAM MC8 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(1S)-2-{[(3R HETNAM 2 MC8 ,5Z)-3-{4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypy HETNAM 3 MC8 ridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-3- HETNAM 4 MC8 hydroxy-1,2,3lambda~4~,4-dioxathiazolidin-5-ylidene]ami HETNAM 5 MC8 no}-1-formylethyl]amino}-2-oxoethylidene]amino}oxy)-2-m HETNAM 6 MC8 ethylpropanoic acid FORMUL MC8 C23 H28 N10 O13 S2 RESIDUE MC9 70 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C10 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C22 C21 H20 CONECT C22 3 C20 C23 H22 CONECT C24 4 C25 O3 C23 H24 CONECT C21 4 C20 H211 H212 H213 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C25 C26 H271 H272 CONECT O3 2 C24 HO3 CONECT C23 3 C22 C24 H23 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HO3 1 O3 CONECT H23 1 C23 END HET MC9 70 HETSYN MC9 (1S,5Z,7Z,17ALPHA,22E)-24-CYCLOPROPYL-9,10-SECOCHOLA-5, HETSYN 2 MC9 7,10,22-TETRAENE-1,3,24-TRIOL; 1-ALPHA,24S-(OH)2-22-ENE HETSYN 3 MC9 -26,27-DEHYDROVITAMIN D3 HETNAM MC9 CALCIPOTRIOL FORMUL MC9 C27 H40 O3 RESIDUE MCA 95 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 HOC CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 HOM CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 H7 CONECT CP9 4 CPA H91 H92 H93 CONECT CP8 4 CPA H81 H82 H83 CONECT OP3 2 CP7 HO3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 H51 H52 CONECT CP4 4 CP5 CP3 H41 H42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 H21 H22 CONECT CP1 4 CP2 S H11 H12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 HOW CONECT O33 2 P3 HOX CONECT S 2 CP1 CS1 CONECT CS1 3 S OS1 CS2 CONECT OS1 1 CS1 CONECT CS2 4 CS1 CS3 CS4 HS2 CONECT CS3 4 CS2 H31 H32 H33 CONECT CS4 3 CS2 OS4 OS5 CONECT OS4 2 CS4 HO4 CONECT OS5 1 CS4 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOC 1 O12 CONECT HOM 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT H7 1 CP7 CONECT H91 1 CP9 CONECT H92 1 CP9 CONECT H93 1 CP9 CONECT H81 1 CP8 CONECT H82 1 CP8 CONECT H83 1 CP8 CONECT HO3 1 OP3 CONECT HN2 1 NP2 CONECT H51 1 CP5 CONECT H52 1 CP5 CONECT H41 1 CP4 CONECT H42 1 CP4 CONECT HN1 1 NP1 CONECT H21 1 CP2 CONECT H22 1 CP2 CONECT H11 1 CP1 CONECT H12 1 CP1 CONECT HOW 1 O32 CONECT HOX 1 O33 CONECT HS2 1 CS2 CONECT H31 1 CS3 CONECT H32 1 CS3 CONECT H33 1 CS3 CONECT HO4 1 OS4 END HET MCA 95 HETNAM MCA METHYLMALONYL-COENZYME A FORMUL MCA C25 H40 N7 O19 P3 S1 RESIDUE MCB 7 CONECT CA 4 C HA1 HA2 HA1A CONECT C 3 CA O H CONECT O 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA1A 1 CA CONECT H 1 C END HET MCB 7 HETNAM MCB METHYLENE CARBONYL GROUP FORMUL MCB C2 H4 O1 RESIDUE MCD 97 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HNP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HNP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 CPS HP11 HP12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT CPS 4 CP1 CS1 HPS1 HPS2 CONECT CS1 3 CPS OS1 CS2 CONECT OS1 1 CS1 CONECT CS2 4 CS1 CS3 CS4 HS2 CONECT CS3 4 CS2 HS31 HS32 HS33 CONECT CS4 3 CS2 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 HOS5 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HOP3 1 OP3 CONECT HNP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HNP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT HPS1 1 CPS CONECT HPS2 1 CPS CONECT HS2 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS33 1 CS3 CONECT HOS5 1 OS5 END HET MCD 97 HETNAM MCD METHYLMALONYL(CARBADETHIA)-COENZYME A FORMUL MCD C26 H42 N7 O19 P3 RESIDUE MCE 8 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 CL H21 H22 CONECT CL 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 END HET MCE 8 HETNAM MCE CHLOROETHYL GROUP FORMUL MCE C2 H5 Cl1 RESIDUE MCF 39 CONECT O8 2 C8 HO8 CONECT C8 4 O8 C7 C9 H8 CONECT C7 4 C8 N6 H7 H7A CONECT N6 3 C7 C5 HN6 CONECT C5 3 N6 N4 H5 CONECT N4 2 C5 C10 CONECT C10 3 N4 C9 N3 CONECT C9 3 C8 C10 N1 CONECT N1 2 C9 C2 CONECT C2 3 N1 N3 H2 CONECT N3 3 C10 C2 C1S CONECT C1S 4 N3 C2S O4S H1S CONECT C2S 4 C1S O2S C3S H2S CONECT O2S 2 C2S HO2S CONECT O4S 2 C1S C4S CONECT C4S 4 O4S C3S C5S H4S CONECT C3S 4 C2S C4S O3S H3S CONECT O3S 2 C3S HO3S CONECT C5S 4 C4S S5S H5S H5SA CONECT S5S 2 C5S C6S CONECT C6S 4 S5S H6S H6SA H6SB CONECT HO8 1 O8 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN6 1 N6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1S 1 C1S CONECT H2S 1 C2S CONECT HO2S 1 O2S CONECT H4S 1 C4S CONECT H3S 1 C3S CONECT HO3S 1 O3S CONECT H5S 1 C5S CONECT H5SA 1 C5S CONECT H6S 1 C6S CONECT H6SA 1 C6S CONECT H6SB 1 C6S END HET MCF 39 HETNAM MCF (8R)-3-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-3,6,7,8 HETNAM 2 MCF -tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol FORMUL MCF C12 H18 N4 O4 S1 RESIDUE MCG 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB CM CONECT C 3 CA O OXT CONECT CB 3 CA CG1 CG2 CONECT CG1 3 CB CD1 HG1 CONECT CG2 3 CB CD2 HG2 CONECT CD1 3 CG1 CE HD1 CONECT CD2 3 CG2 CE HD2 CONECT CE 3 CD1 CD2 CZ CONECT CZ 3 CE OH2 OH1 CONECT OH2 2 CZ HH2 CONECT OH1 1 CZ CONECT O 1 C CONECT OXT 2 C HT CONECT CM 4 CA HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HH2 1 OH2 CONECT HT 1 OXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MCG 26 HETSYN MCG 4-(1-AMINO-1-CARBOXY-ETHYL)-BENZOIC ACID HETNAM MCG (S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGLYCINE FORMUL MCG C10 H11 N1 O4 RESIDUE MCH 5 CONECT C1 4 CL2 CL1 CL3 H1 CONECT CL2 1 C1 CONECT CL1 1 C1 CONECT CL3 1 C1 CONECT H1 1 C1 END HET MCH 5 HETSYN MCH Chloroform CHCl3 HETNAM MCH trichloromethane FORMUL MCH C1 H1 Cl3 RESIDUE MCI 48 CONECT C2 3 C1 C3 C12 CONECT C1 3 C2 C6 H11 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C12 4 C2 C13 H121 H122 CONECT C13 4 C12 C16 H131 H132 CONECT C16 4 C13 C19 C23 H161 CONECT C19 4 C16 S20 H191 H192 CONECT S20 2 C19 HS CONECT C23 3 C16 O25 N26 CONECT O25 1 C23 CONECT N26 2 C23 C27 CONECT C27 3 N26 C28 C31 CONECT C28 3 C27 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 H30 CONECT C31 3 C27 C33 S36 CONECT C33 3 C31 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C34 S36 C37 CONECT S36 2 C31 C35 CONECT C37 4 C35 N38 H371 H372 CONECT N38 3 C37 C41 N44 CONECT C41 3 N38 N42 H411 CONECT N42 2 C41 N43 CONECT N43 2 N42 N44 CONECT N44 2 N38 N43 CONECT H11 1 C1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HS 1 S20 CONECT H30 1 O30 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H411 1 C41 END HET MCI 48 HETSYN MCI MERCAPTOCARBOXYLATE INHIBITOR HETNAM MCI (2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1- HETNAM 2 MCI YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID FORMUL MCI C19 H19 N5 O3 S2 RESIDUE MCJ 78 CONECT C1 3 O1 C4 C16 CONECT N1 3 C19 C22 HN1 CONECT O1 2 C1 H28 CONECT C3 3 O3 C6 C18 CONECT N3 3 C21 C24 HN3 CONECT O3 2 C3 HO3 CONECT C4 3 C1 O4 C7 CONECT O4 2 C4 H29 CONECT C6 3 C3 O6 C9 CONECT O6 2 C6 HO6 CONECT C7 3 C4 C10 H7 CONECT O7 1 C19 CONECT C9 3 C6 C12 H9 CONECT O9 1 C21 CONECT C10 3 C7 C13 H10 CONECT O10 1 C25 CONECT C12 3 C9 C15 H12 CONECT O12 1 C27 CONECT C13 3 C10 C16 H13 CONECT O14 2 C27 HO14 CONECT C15 3 C12 C18 H15 CONECT O15 2 C25 C30 CONECT C16 3 C1 C13 C19 CONECT C18 3 C3 C15 C21 CONECT C19 3 N1 O7 C16 CONECT C21 3 N3 O9 C18 CONECT C22 4 N1 C25 C32 H22 CONECT C24 4 N3 C27 C30 H24 CONECT C25 3 O10 O15 C22 CONECT C27 3 O12 O14 C24 CONECT C30 4 O15 C24 H30 H30A CONECT C32 4 C22 O33 H32 H32A CONECT O33 2 C32 C34 CONECT C34 3 O33 O35 C36 CONECT O35 1 C34 CONECT C36 4 C34 N37 C38 H36 CONECT N37 3 C36 C40 HN37 CONECT C38 4 C36 O39 H38 H38A CONECT O39 2 C38 HO39 CONECT C40 3 N37 O41 C42 CONECT O41 1 C40 CONECT C42 3 C40 C43 C47 CONECT C43 3 C42 C44 O48 CONECT C44 3 C43 C45 O49 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT O48 2 C43 HO48 CONECT O49 2 C44 HO49 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H36 1 C36 CONECT HN37 1 N37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HO39 1 O39 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT HO48 1 O48 CONECT HO49 1 O49 CONECT H28 1 O1 CONECT H29 1 O4 END HET MCJ 78 HETNAM MCJ N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihy HETNAM 2 MCJ droxyphenyl)carbonyl]amino}-3-({N-[(2,3-dihydroxyphenyl HETNAM 3 MCJ )carbonyl]-L-seryl}oxy)propanoyl]-D-serine FORMUL MCJ C30 H29 N3 O16 RESIDUE MCK 64 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O10 CONECT C3 3 C2 C4 O11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C12 HN9 CONECT O10 2 C2 HO10 CONECT O11 2 C3 HO11 CONECT C12 4 N9 C13 C14 H12 CONECT C13 3 C12 O16 O17 CONECT C14 4 C12 O15 H14 H14A CONECT O15 2 C14 C24 CONECT O16 1 C13 CONECT O17 2 C13 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 C18 N20 C21 H19 CONECT N20 3 C19 C29 HN20 CONECT C21 3 C19 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 HO23 CONECT C24 3 O15 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 N27 C28 H26 CONECT N27 3 C26 HN27 HN2A CONECT C28 4 C26 O45 H28 H28A CONECT C29 3 N20 O30 C31 CONECT O30 1 C29 CONECT C31 3 C29 C32 C36 CONECT C32 3 C31 C33 O37 CONECT C33 3 C32 C34 O38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT O37 2 C32 HO37 CONECT O38 2 C33 HO38 CONECT O45 2 C28 HO45 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HO10 1 O10 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT HO23 1 O23 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HO37 1 O37 CONECT HO38 1 O38 CONECT HO45 1 O45 END HET MCK 64 HETNAM MCK N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihy HETNAM 2 MCK droxyphenyl)carbonyl]amino}-3-(L-seryloxy)propanoyl]-L- HETNAM 3 MCK serine FORMUL MCK C23 H25 N3 O13 RESIDUE MCL 33 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CX1 HZ CONECT CX1 4 NZ C1 CX2 HX1 CONECT C1 4 CX1 H11 H12 H13 CONECT CX2 3 CX1 O1 O2 CONECT O1 2 CX2 HO1 CONECT O2 1 CX2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HX1 1 CX1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HO1 1 O1 CONECT HXT 1 OXT END HET MCL 33 HETNAM MCL NZ-(1-CARBOXYETHYL)-LYSINE FORMUL MCL C9 H18 N2 O4 RESIDUE MCM 22 CONECT N 3 CA HN1 HN2 CONECT CA 3 N C2 C9 CONECT C2 3 CA C3 H2 CONECT C3 3 C2 C7 O1 CONECT C4 3 C5 O1 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C3 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 CA C8 H9 CONECT C10 4 C6 H101 H102 H103 CONECT O1 2 C3 C4 CONECT O2 1 C4 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MCM 22 HETSYN MCM 7-AMINO-4-METHYLCOUMARIN HETNAM MCM 7-AMINO-4-METHYL-CHROMEN-2-ONE FORMUL MCM C10 H9 N1 O2 RESIDUE MCN 66 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2D O4D H1' CONECT C2D 4 C1' O2' C3' H2' CONECT O2' 2 C2D HO2' CONECT C3' 4 C2D C4D O3' H3' CONECT C4D 4 C3' O4D C5' H4' CONECT O4D 2 C1' C4D CONECT O3' 2 C3' HO3' CONECT C5' 4 C4D O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C10 CONECT C10 4 O3B C9' H101 H102 CONECT C9' 4 C10 C8' O9' H9' CONECT C8' 3 C9' S8' C7' CONECT S8' 2 C8' HS8 CONECT C7' 3 C8' S7' C6' CONECT S7' 2 C7' HS7 CONECT C6' 3 C7' C7 N5' CONECT C7 3 C6' O9' N8' CONECT O9' 2 C9' C7 CONECT N5' 2 C6' C4A CONECT C4A 3 N5' C4B C4' CONECT N8' 2 C7 C4B CONECT C4B 3 C4A N8' N1' CONECT N1' 2 C4B C2' CONECT C2' 3 N1' N2' N3' CONECT N2' 3 C2' HN21 HN22 CONECT N3' 2 C2' C4' CONECT C4' 3 C4A N3' O4' CONECT O4' 2 C4' HO4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2D CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4D CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9' 1 C9' CONECT HS8 1 S8' CONECT HS7 1 S7' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HO4 1 O4' END HET MCN 66 HETNAM MCN PTERIN CYTOSINE DINUCLEOTIDE FORMUL MCN C19 H22 N8 O13 P2 S2 RESIDUE MCO 29 CONECT O2 1 C9 CONECT C9 3 O2 O3 C8 CONECT O3 2 C9 HO31 CONECT C8 4 C9 C7 N HC81 CONECT C7 4 C8 C6 HC71 HC72 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 N HC51 HC52 CONECT N 3 C8 C5 C4 CONECT C4 3 N O1 C2 CONECT O1 1 C4 CONECT C2 4 C4 C3 C1 HC21 CONECT C3 4 C2 HC31 HC32 HC33 CONECT C1 4 C2 S HC11 HC12 CONECT S 2 C1 HS1 CONECT HO31 1 O3 CONECT HC81 1 C8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC33 1 C3 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HS1 1 S END HET MCO 29 HETNAM MCO 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXY HETNAM 2 MCO LIC ACID FORMUL MCO C9 H15 N1 O3 S1 RESIDUE MCP 23 CONECT N 3 C1 C5 HN CONECT C1 4 N C2 C6 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 N C4 H51 H52 CONECT C6 3 C1 O1 O2 CONECT O1 1 C6 CONECT O2 2 C6 HO2 CONECT C7 4 C3 H71 H72 H73 CONECT HN 1 N CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET MCP 23 HETNAM MCP 2-CARBOXY-4-METHYLPIPERIDINE FORMUL MCP C7 H13 N1 O2 RESIDUE MCR 9 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 S2 H21 H22 CONECT S2 2 C2 HS2 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HS2 1 S2 END HET MCR 9 HETSYN MCR MERCAPTOACETIC ACID HETNAM MCR SULFANYLACETIC ACID FORMUL MCR C2 H4 O2 S1 RESIDUE MCS 22 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA SAI HBC1 HBC2 CONECT SAI 2 CB CAK CONECT CAK 3 SAI OAC CAG CONECT OAC 1 CAK CONECT CAG 4 CAK CAJ HAG1 HAG2 CONECT CAJ 3 CAG OAE OAB CONECT OAE 2 CAJ HAE CONECT OAB 1 CAJ CONECT OXT 2 C HOT CONECT HA 1 CA CONECT HOT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAE 1 OAE END HET MCS 22 HETNAM MCS MALONYL CYSTEINE FORMUL MCS C6 H9 N1 O5 S1 RESIDUE MCT 17 CONECT C1 3 C2 C6 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C1 H1 H2A H3 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT H3 1 C END HET MCT 17 HETSYN MCT 4-METHYL-1,2-BENZENEDIOL HETNAM MCT 4-METHYLCATECHOL FORMUL MCT C7 H8 O2 RESIDUE MCU 29 CONECT C4A 4 O4 H1 H2 H3 CONECT O4 2 C4A C4 CONECT C4 4 O4 C3 C5 H4 CONECT C3 4 C4 O3 C2 H5 CONECT O3 2 C3 H6 CONECT C2 4 C3 O2 C1 H7 CONECT O2 2 C2 H8 CONECT C1 4 C2 O1 O5 H9 CONECT O1 2 C1 H10 CONECT O5 2 C1 C5 CONECT C5 4 C4 O5 C6 H11 CONECT C6 3 C5 O6 O6A CONECT O6 1 C6 CONECT O6A 2 C6 C6A CONECT C6A 4 O6A H12 H13 H14 CONECT H1 1 C4A CONECT H2 1 C4A CONECT H3 1 C4A CONECT H4 1 C4 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C2 CONECT H8 1 O2 CONECT H9 1 C1 CONECT H10 1 O1 CONECT H11 1 C5 CONECT H12 1 C6A CONECT H13 1 C6A CONECT H14 1 C6A END HET MCU 29 HETNAM MCU methyl 4-O-methyl-beta-D-glucopyranuronate FORMUL MCU C8 H14 O7 RESIDUE MCV 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAC CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 SAO CONECT C5 3 C4 C6 CAT CONECT C6 3 N1 C5 NAD CONECT CAA 4 OAM HAA HAAA HAAB CONECT CAB 4 OAN HAB HABA HABB CONECT NAC 3 C2 HNAC HNAA CONECT NAD 3 C6 HNAD HNAB CONECT CAE 3 CAF CAP HAE CONECT CAF 3 CAE CAU HAF CONECT CAG 3 SAO CAT HAG CONECT CAH 3 CAP CAR HAH CONECT CAI 4 CAJ CAR HAI HAIA CONECT CAJ 4 CAI CAT HAJ HAJA CONECT OAM 2 CAA CAP CONECT OAN 2 CAB CAU CONECT SAO 2 C4 CAG CONECT CAP 3 CAE CAH OAM CONECT CAR 3 CAH CAI CAU CONECT CAT 3 C5 CAG CAJ CONECT CAU 3 CAF OAN CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET MCV 41 HETNAM MCV 5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine HETNAM 2 MCV -2,4-diamine FORMUL MCV C16 H18 N4 O2 S1 RESIDUE MCW 16 CONECT C7 4 O3 H7 H7A H7B CONECT O3 2 C7 C6 CONECT C6 3 O3 C5 C4 CONECT C5 3 C6 C3 H5 CONECT C3 3 C5 O1 C1 CONECT O1 1 C3 CONECT C1 3 C3 C2 H1 CONECT C2 3 C1 C4 H2 CONECT C4 3 C6 C2 O2 CONECT O2 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 END HET MCW 16 HETNAM MCW 2-methoxycyclohexa-2,5-diene-1,4-dione FORMUL MCW C7 H6 O3 RESIDUE MCX 91 CONECT C1 3 O2 N3 N11 CONECT O2 1 C1 CONECT N3 3 C1 C4 H1 CONECT C4 4 N3 C5 C6 C10 CONECT C5 4 C4 H2 H3 H4 CONECT C6 4 C4 C7 H5 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C8 C10 H11 H12 CONECT C10 4 C4 C9 H13 H14 CONECT N11 3 C1 C12 H15 CONECT C12 4 N11 C13 C17 H16 CONECT C13 4 C12 C14 C15 C16 CONECT C14 4 C13 H17 H18 H19 CONECT C15 4 C13 H20 H21 H22 CONECT C16 4 C13 H23 H24 H25 CONECT C17 3 C12 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C21 CONECT C20 4 N19 C23 H26 H27 CONECT C21 4 N19 C22 C27 H28 CONECT C22 4 C21 C23 C24 H29 CONECT C23 4 C20 C22 C24 H30 CONECT C24 4 C22 C23 C25 C26 CONECT C25 4 C24 H31 H32 H33 CONECT C26 4 C24 H34 H35 H36 CONECT C27 3 C21 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H37 CONECT C30 4 N29 C31 C37 H38 CONECT C31 4 C30 C32 H39 H40 CONECT C32 4 C31 C33 C34 H41 CONECT C33 4 C32 C35 H42 H43 CONECT C34 4 C32 C35 H44 H45 CONECT C35 4 C33 C34 H46 H47 CONECT O36 2 C37 H48 CONECT C37 4 C30 O36 C40 H49 CONECT O38 1 C40 CONECT C40 3 C37 O38 N39 CONECT N39 3 C40 H50 H51 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 N11 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C20 CONECT H27 1 C20 CONECT H28 1 C21 CONECT H29 1 C22 CONECT H30 1 C23 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C25 CONECT H34 1 C26 CONECT H35 1 C26 CONECT H36 1 C26 CONECT H37 1 N29 CONECT H38 1 C30 CONECT H39 1 C31 CONECT H40 1 C31 CONECT H41 1 C32 CONECT H42 1 C33 CONECT H43 1 C33 CONECT H44 1 C34 CONECT H45 1 C34 CONECT H46 1 C35 CONECT H47 1 C35 CONECT H48 1 O36 CONECT H49 1 C37 CONECT H50 1 N39 CONECT H51 1 N39 END HET MCX 91 HETSYN MCX Boceprevir derivative, bound form HETNAM MCX (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4- HETNAM 2 MCX oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyc HETNAM 3 MCX lohexyl)carbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2 HETNAM 4 MCX -carboxamide FORMUL MCX C30 H51 N5 O5 RESIDUE MCY 32 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' HO5' CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HO5' 1 O5' CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A END HET MCY 32 HETNAM MCY 5-METHYL-2'-DEOXYCYTIDINE FORMUL MCY C10 H15 N3 O4 RESIDUE MCZ 72 CONECT C1 4 O1 C2 C10 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 3 C10 H19 H19A CONECT C20 4 C17 C21 O22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT O22 2 C20 C23 CONECT C23 4 O22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 C27 O28 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT O28 2 C25 HO28 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HO28 1 O28 END HET MCZ 72 HETSYN MCZ Maxacalcitol HETNAM MCZ (1S,3R,5Z,7E,14beta,17alpha,20S)-20-(3-hydroxy-3-methyl HETNAM 2 MCZ butoxy)-9,10-secopregna-5,7,10-triene-1,3-diol FORMUL MCZ C26 H42 O4 RESIDUE MD0 24 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG CG2 HB CONECT CD 4 NE CG HD HDA CONECT NE 3 CD HNE HNEA CONECT CG 4 CB CD HG HGA CONECT CG2 4 CB HG2 HG2A HG2B CONECT OXT 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HNEA 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET MD0 24 HETNAM MD0 5-amino-D-isoleucine FORMUL MD0 C6 H14 N2 O2 RESIDUE MD1 73 CONECT PB 4 O3B O1B O2B O3A CONECT O3B 2 PB PA CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3A 2 PB C10 CONECT C10 4 O3A C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 H1 CONECT C12 3 C11 S12 C13 CONECT S12 2 C12 H12 CONECT C13 3 C12 S13 C14 CONECT S13 2 C13 H13 CONECT C14 4 C13 N15 C7 H14 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C15 C20 CONECT C15 3 C16 O14 N17 CONECT O14 1 C15 CONECT N17 3 C15 C17 H17 CONECT C17 3 N17 N16 N18 CONECT N16 3 C17 H161 H162 CONECT N18 2 C17 C20 CONECT C20 3 C16 N18 N8 CONECT N8 2 C20 C7 CONECT C7 3 C14 N8 H7 CONECT PA 4 O3B O1A O2A O5' CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H1B 1 O1B CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H1 1 O11 CONECT H12 1 S12 CONECT H13 1 S13 CONECT H14 1 C14 CONECT H15 1 N15 CONECT H17 1 N17 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H7 1 C7 CONECT H1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET MD1 73 HETNAM MD1 PHOSPHORIC ACID 4-(2-AMINO-4-OXO-3,4,5,6,-TETRAHYDRO-PT HETNAM 2 MD1 ERIDIN-6-YL)-2-HYDROXY-3,4-DIMERCAPTO-BUT-3-EN-YL ESTER HETNAM 3 MD1 GUANYLATE ESTER FORMUL MD1 C20 H26 N10 O13 P2 S2 RESIDUE MD2 34 CONECT C1 3 C2 HC11 HC1A CONECT C6 4 C7 N5 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C11 4 C12 N10 H111 H112 CONECT C12 3 C11 C13 HC12 CONECT C2 2 C1 C3 CONECT C3 3 C2 C4 HC3 CONECT C4 4 C3 N5 HC41 HC42 CONECT N5 3 C6 C4 HN5 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 N10 HC91 HC92 CONECT N10 3 C11 C9 HN10 CONECT C13 2 C12 C14 CONECT C14 3 C13 H141 H142 CONECT HC11 1 C1 CONECT HC1A 1 C1 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC12 1 C12 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HN5 1 N5 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HN10 1 N10 CONECT H141 1 C14 CONECT H142 1 C14 END HET MD2 34 HETSYN MD2 MDL72527 HETNAM MD2 N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE FORMUL MD2 C12 H20 N2 RESIDUE MD3 38 CONECT C16 3 C12 C15 H16 CONECT N 3 C02 CA H2 CONECT O05 1 C01 CONECT SG 2 CB C06 CONECT C01 3 O05 C02 O04 CONECT OXT 2 C HXT CONECT C02 3 N C01 O03 CONECT O 1 C CONECT CA 4 N C CB HA CONECT O03 1 C02 CONECT C 3 OXT O CA CONECT O04 2 C01 HO04 CONECT CB 4 SG CA HB2 HB3 CONECT C06 4 SG C07 H06 H06A CONECT C07 3 C06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C12 C13 CONECT C11 3 C07 C12 H11 CONECT C12 3 C16 C10 C11 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 H15 CONECT H16 1 C16 CONECT H2 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT HO04 1 O04 CONECT HB2 1 CB CONECT HB3 1 CB CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET MD3 38 HETNAM MD3 N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cystein HETNAM 2 MD3 e FORMUL MD3 C16 H15 N1 O5 S1 RESIDUE MD5 34 CONECT C 3 OXT CA O CONECT N 3 CA CAB H2 CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT CB 4 CA SAL HB2 HB3 CONECT CAA 3 CAB OAI OAJ CONECT CAB 3 N CAA OAH CONECT OAH 1 CAB CONECT OAI 2 CAA HOAI CONECT OAJ 1 CAA CONECT SAL 2 CB CAM CONECT CAM 4 SAL CAN HAM HAMA CONECT CAN 3 CAM CAO CAS CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS NAT CONECT CAS 3 CAN CAR HAS CONECT NAT 3 CAR OAU OAV CONECT OAU 1 NAT CONECT OAV 1 NAT CONECT O 1 C CONECT H2 1 N CONECT HXT 1 OXT CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HOAI 1 OAI CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAS 1 CAS END HET MD5 34 HETNAM MD5 N-(carboxycarbonyl)-S-(3-nitrobenzyl)-L-cysteine FORMUL MD5 C12 H12 N2 O7 S1 RESIDUE MD6 22 CONECT C 3 O CA OXT CONECT N 3 CA C3 H2 CONECT O 1 C CONECT CA 4 C N HA2 HA3 CONECT N2 2 C4 C5 CONECT OXT 2 C HXT CONECT C3 3 N O3 C4 CONECT O3 1 C3 CONECT C4 3 N2 C3 C8 CONECT O4 2 C8 HO4 CONECT C5 3 N2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C4 O4 C7 CONECT H2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HXT 1 OXT CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET MD6 22 HETNAM MD6 N-[(3-hydroxypyridin-2-yl)carbonyl]glycine FORMUL MD6 C8 H8 N2 O4 RESIDUE MD7 39 CONECT CAN 4 CAO CAW HAN HANA CONECT CAO 4 CAN CAW HAO HAOA CONECT CAW 4 CAN CAO CAS HAW CONECT CAS 3 CAW OAC CAR CONECT OAC 2 CAS HOAC CONECT CAR 3 CAS CAD CAQ CONECT CAD 2 CAR NAA CONECT NAA 1 CAD CONECT CAQ 3 CAR OAB NAP CONECT OAB 1 CAQ CONECT NAP 3 CAQ CAT HNAP CONECT CAT 3 NAP CAK CAJ CONECT CAK 3 CAT CAM HAK CONECT CAM 3 CAK CAV HAM CONECT CAJ 3 CAT CAL HAJ CONECT CAL 3 CAJ CAV HAL CONECT CAV 3 CAM CAL CAU CONECT CAU 3 CAV CAH CAI CONECT CAH 3 CAU CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAI HAG CONECT CAI 3 CAU CAG HAI CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAW 1 CAW CONECT HOAC 1 OAC CONECT HNAP 1 NAP CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI END HET MD7 39 HETSYN MD7 N-(Biphenyl-4-yl)-2-cyano-3-cyclopropyl-3-hydroxyacryla HETSYN 2 MD7 mide HETNAM MD7 (2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxypro HETNAM 2 MD7 p-2-enamide FORMUL MD7 C19 H16 N2 O2 RESIDUE MDA 25 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C3' O3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C3' 4 C3 H3'1 H3'2 H3'3 CONECT O1 2 C1 HO1 CONECT O5 2 C1 C5 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET MDA 25 HETNAM MDA 2,6-DIDEOXY-3 C-METHYL-D-RIBOPYRANOSIDE FORMUL MDA C7 H14 O4 RESIDUE MDB 65 CONECT C 3 O CA NAS CONECT N 3 CA CAG HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAA CAC CAD CONECT CAA 4 CB HAA HAAA HAAB CONECT CAC 4 CB HAC HACA HACB CONECT CAD 4 CB HAD HADA HADB CONECT CAG 3 N OAH NAI CONECT OAH 1 CAG CONECT NAI 3 CAG CAJ HNAI CONECT CAJ 3 NAI CAK CAP CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAP HAN CONECT CAP 3 CAJ CAN OAP CONECT OAP 2 CAP CAQ CONECT CAQ 4 OAP HAQ HAQA HAQB CONECT NAS 3 C CAT CAY CONECT CAT 4 NAS CAU HAT HATA CONECT CAU 3 CAT OAV NAW CONECT OAV 1 CAU CONECT NAW 3 CAU OAX HNAW CONECT OAX 2 NAW HOAX CONECT CAY 4 NAS CAZ HAY HAYA CONECT CAZ 4 CAY CBA CBD HAZ CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CAZ CBC HBD HBDA CONECT HN 1 N CONECT HA 1 CA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HNAI 1 NAI CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAW 1 NAW CONECT HOAX 1 OAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD END HET MDB 65 HETNAM MDB (S)-N-(cyclopentylmethyl)-N-(2-(hydroxyamino)-2-oxoethy HETNAM 2 MDB l)-2-(3-(2-methoxyphenyl)ureido)-3,3-dimethylbutanamide FORMUL MDB C22 H34 N4 O5 RESIDUE MDC 49 CONECT C1 4 C2 C5 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 C5 C6 CONECT C5 3 C1 N4 O5 CONECT O5 1 C5 CONECT C6 3 N4 C7 H6 CONECT C7 3 C6 N8 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C13 CONECT O9 1 C9 CONECT O11 2 C12 C28 CONECT C12 3 O11 O12 C13 CONECT O12 1 C12 CONECT C13 3 C9 C12 C14 CONECT C14 3 C13 C24 H14 CONECT C24 3 C14 C28 C15 CONECT C28 3 O11 C24 C18 CONECT C15 3 C24 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N17 C18 CONECT N17 3 C17 C19 C21 CONECT C18 3 C28 C17 H18 CONECT C19 4 N17 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 N17 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET MDC 49 HETNAM MDC N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-CARB HETNAM 2 MDC OXAMIDE FORMUL MDC C20 H21 N3 O5 RESIDUE MDD 9 CONECT OA4 1 CA5 CONECT CA5 3 OA4 CA6 HA5 CONECT CA6 4 CA5 CA7 HA61 HA62 CONECT CA7 3 CA6 OA8 HA7 CONECT OA8 1 CA7 CONECT HA5 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA7 1 CA7 END HET MDD 9 HETNAM MDD MALONALDEHYDE FORMUL MDD C3 H4 O2 RESIDUE MDE 118 CONECT P1A 4 O1A O2A O5B O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H5'1 H5'2 CONECT C4B 4 C5B O4B C3B H4' CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H4 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 3 C5A C8A HN7 CONECT C8A 3 N9A N7A H8 CONECT C2B 4 C1B O2B C3B H1 CONECT O2B 2 C2B H2 CONECT C3B 4 C4B C2B O3B H3 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7B O8B O9B CONECT O7B 2 P3B H7' CONECT O8B 2 P3B H8' CONECT O9B 1 P3B CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H121 H122 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 3 CBP OAP C9P CONECT OAP 1 CAP CONECT C9P 4 CAP O9P N8P H9 CONECT O9P 2 C9P HO9 CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1' CONECT C1' 3 S1P O1' C2' CONECT O1' 1 C1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' SG C6' H5' CONECT SG 2 C5' CB CONECT CB 4 SG CB1 HB1 HB2 CONECT CB1 3 CB OB1 HB11 CONECT OB1 1 CB1 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' C10 H9'1 H9'2 CONECT C10 4 C9' H101 H102 H103 CONECT HO2 1 O2A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4' 1 C4B CONECT H1' 1 C1B CONECT H4 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT HN7 1 N7A CONECT H8 1 C8A CONECT H1 1 C2B CONECT H2 1 O2B CONECT H3 1 C3B CONECT H7' 1 O7B CONECT H8' 1 O8B CONECT HO5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H9 1 C9P CONECT HO9 1 O9P CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5' 1 C5' CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB11 1 CB1 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MDE 118 HETNAM MDE 5-MERCAPTOETHANOL-2-DECENOYL-COENZYME A FORMUL MDE C33 H55 N7 O18 P3 S2 1+ RESIDUE MDF 25 CONECT N 3 CA H H2 CONECT CA 4 N CG C HA CONECT CG 3 CA CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ OH1 CONECT CE2 3 CD2 CZ OH2 CONECT CZ 3 CE1 CE2 HZ CONECT OH1 2 CE1 HH1 CONECT OH2 2 CE2 HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C CH3 CONECT CH3 4 OXT H31 H32 H33 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HZ 1 CZ CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT H31 1 CH3 CONECT H32 1 CH3 CONECT H33 1 CH3 END HET MDF 25 HETNAM MDF META, META'-DI-HYDROXY-PHENYLALANINE FORMUL MDF C9 H11 N1 O4 RESIDUE MDG 48 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 4 N9 N7 H81 H82 CONECT N7 3 C8 CM7 C5 CONECT CM7 4 N7 HM71 HM72 HM73 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H81 1 C8 CONECT H82 1 C8 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET MDG 48 HETNAM MDG 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE FORMUL MDG C11 H19 N5 O11 P2 RESIDUE MDH 17 CONECT N 3 CM CA H CONECT CM 4 N HM1 HM2 HM3 CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 3 CA CG HB CONECT CG 4 CB HG1 HG2 HG3 CONECT H 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET MDH 17 HETNAM MDH N-METHYLDEHYDROBUTYRINE FORMUL MDH C5 H9 N1 O2 RESIDUE MDJ 39 CONECT P 4 O1P O2P O5' O8 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 C20 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 2 P H16 CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 4 C3 O21 H20 H20A CONECT O21 2 C20 HO21 CONECT O2P 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO21 1 O21 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O8 2 P H17 CONECT H16 1 O1P CONECT H17 1 O8 END HET MDJ 39 HETNAM MDJ 4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu HETNAM 2 MDJ ranosyl)-3-(hydroxymethyl)pyridin-2(1H)-one FORMUL MDJ C11 H17 N2 O8 P1 RESIDUE MDK 38 CONECT P 4 O1P O2P O5' O7 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 C21 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' C3' H2' H2'A CONECT C21 4 C3 H21 H21A H21B CONECT O2P 2 P H16 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O7 2 P H17 CONECT H16 1 O2P CONECT H17 1 O7 END HET MDK 38 HETNAM MDK 4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu HETNAM 2 MDK ranosyl)-3-methylpyridin-2(1H)-one FORMUL MDK C11 H17 N2 O7 P1 RESIDUE MDL 69 CONECT N2 3 C6 C1 HN2 CONECT C6 4 N2 C7 C55 H6 CONECT C7 3 C6 O9 N8 CONECT O9 1 C7 CONECT C55 4 C6 C57 H551 H552 CONECT C57 3 C55 C60 C64 CONECT C60 3 C57 C61 H60 CONECT C64 3 C57 C63 H64 CONECT C61 3 C60 C62 H61 CONECT C63 3 C64 C62 H63 CONECT C62 3 C61 C63 H62 CONECT C1 4 N2 H11 H12 H13 CONECT N8 3 C7 C18 C11 CONECT C18 4 N8 C21 C15 H18 CONECT C21 3 C18 O24 N23 CONECT O24 1 C21 CONECT C15 4 C18 C12 H151 H152 CONECT C12 4 C15 C11 H121 H122 CONECT C11 4 N8 C12 H111 H112 CONECT N23 3 C21 C25 HN3 CONECT C25 4 N23 C26 C44 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C30 C31 CONECT C30 3 C27 N33 H30 CONECT C31 3 C27 C32 C37 CONECT C32 3 C31 N33 C34 CONECT N33 3 C30 C32 HN33 CONECT C34 3 C32 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C31 C36 H37 CONECT C44 3 C25 O46 C47 CONECT O46 1 C44 CONECT C47 4 C44 F48 F49 C50 CONECT F48 1 C47 CONECT F49 1 C47 CONECT C50 4 C47 F51 F52 F53 CONECT F51 1 C50 CONECT F52 1 C50 CONECT F53 1 C50 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H60 1 C60 CONECT H64 1 C64 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H62 1 C62 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H18 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN3 1 N23 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H30 1 C30 CONECT HN33 1 N33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET MDL 69 HETNAM MDL [DEHYDROXY-N-METHYL-TYROSYL-PROLINYL]-[4,4,5,5,5-PENTAF HETNAM 2 MDL LUORO-3-OXY-1-[3-INDOLYL]-PENT-2-YL]AMINE FORMUL MDL C28 H29 F5 N4 O3 RESIDUE MDM 48 CONECT C1 4 C2 O5 O3' H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 4 O1' H7'1 H7'2 H7'3 CONECT O1' 2 C1' C7' CONECT O2' 2 C2' HO2' CONECT O3' 2 C1 C3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT HO2' 1 O2' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET MDM 48 HETNAM MDM METHYL-O3-(ALPHA-D-MANNOSE)-ALPHA-D-MANNOSE FORMUL MDM C13 H24 O11 RESIDUE MDN 15 CONECT O3 2 P1 HO3 CONECT P1 4 O3 O1 O2 C4 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT C4 4 P1 P5 H41 H42 CONECT P5 4 C4 O6 O7 O8 CONECT O6 1 P5 CONECT O7 2 P5 HO7 CONECT O8 2 P5 HO8 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET MDN 15 HETNAM MDN METHYLENEDIPHOSPHONIC ACID FORMUL MDN C1 H6 O6 P2 RESIDUE MDO 25 CONECT N 3 CA H H2 CONECT CA 4 N C1 CB HCA CONECT C1 3 CA N2 N3 CONECT CB 4 CA HB1 HB2 HB3 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 3 CA2 HB21 HB22 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET MDO 25 HETSYN MDO 4-METHYLIDENE-5-ONE; PEPTIDE DERIVED CHROMOPHORE HETNAM MDO {2-[(1S)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro- HETNAM 2 MDO 1H-imidazol-1-yl}acetic acid FORMUL MDO C8 H11 N3 O3 RESIDUE MDP 40 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C10 C11 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C7 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 O3 C8 C9 H7 CONECT C8 3 C7 O8 O9 CONECT O8 1 C8 CONECT O9 2 C8 HO9 CONECT C9 4 C7 H91 H92 H93 CONECT C10 3 N2 O10 O11 CONECT O10 1 C10 CONECT O11 2 C10 H11 CONECT C11 4 N2 H111 H112 H113 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT HO9 1 O9 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 O11 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET MDP 40 HETNAM MDP N-CARBOXY-N-METHYL-MURAMIC ACID FORMUL MDP C11 H19 N1 O9 RESIDUE MDQ 38 CONECT P 4 O1P O2P O5' O8 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C20 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H1N4 H2N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' C3' H12' H22' CONECT C20 4 N3 O21 H20 H161 CONECT O21 1 C20 CONECT O2P 2 P H15 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H15' H25' CONECT O5' 2 P C5' CONECT O8 2 P H16 CONECT H1N4 1 N4 CONECT H2N4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H20 1 C20 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H15 1 O2P CONECT H16 1 O8 CONECT H161 1 C20 END HET MDQ 38 HETNAM MDQ 2'-deoxy-3-(oxidomethyl)cytidine 5'-(dihydrogen phospha HETNAM 2 MDQ te) FORMUL MDQ C10 H16 N3 O8 P1 RESIDUE MDR 32 CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C6 3 C6' N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H1 CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O4' 2 C1' C4' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET MDR 32 HETNAM MDR 9-(2-DEOXY-BETA-D-RIBOFURANOSYL)-6-METHYLPURINE FORMUL MDR C11 H14 N4 O3 RESIDUE MDS 55 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C10 H1 CONECT C2 4 C1 O2 N4 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 C10 H3 CONECT C4 4 C3 N1 H41 H42 CONECT N1 3 C4 S1 HN1 CONECT S1 4 N1 O3 O4 N2 CONECT O3 1 S1 CONECT O4 1 S1 CONECT N2 3 S1 C5 HN2 CONECT C5 3 N2 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 N3 C7 H6 CONECT N3 3 C6 HN31 HN32 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S2 H81 H82 CONECT S2 2 C8 C9 CONECT C9 4 S2 H91 H92 H93 CONECT C10 4 C1 C3 O6 H10 CONECT O6 2 C10 HO6 CONECT N4 3 C2 C11 C15 CONECT C11 3 N4 N5 H11 CONECT N5 2 C11 C12 CONECT C12 3 N5 C13 C15 CONECT C13 3 C12 N6 N8 CONECT N6 2 C13 C14 CONECT C14 3 N6 N7 H14 CONECT N7 2 C14 C15 CONECT C15 3 N4 C12 N7 CONECT N8 3 C13 HN81 HN82 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET MDS 55 HETNAM MDS N-[METHIONYL]-N'-[ADENOSYL]-DIAMINOSULFONE FORMUL MDS C15 H24 N8 O6 S2 RESIDUE MDU 40 CONECT P 4 O1P O2P O5' O9 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C21 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 2 P H14 CONECT C2' 4 C1' C3' H2' H2'A CONECT C21 4 N3 O22 H21 H16 CONECT O22 2 C21 H17 CONECT O2P 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5M 4 C5 H5M H5MA H5MB CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H21 1 C21 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT O9 2 P H15 CONECT H14 1 O1P CONECT H15 1 O9 CONECT H16 1 C21 CONECT H17 1 O22 END HET MDU 40 HETNAM MDU 3-(hydroxymethyl)thymidine 5'-(dihydrogen phosphate) FORMUL MDU C11 H17 N2 O9 P1 RESIDUE MDV 42 CONECT P 4 O1P O2P O5' O8 CONECT N1 3 C2 C6 C22 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 2 C6 C23 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' C3' H2' H2'A CONECT C22 4 N1 C23 H1 O24 CONECT C23 4 N6 C22 O26 H141 CONECT H1 1 C22 CONECT O26 2 C23 H15 CONECT O2P 2 P H13 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O8 2 P H14 CONECT H13 1 O2P CONECT H14 1 O8 CONECT O24 2 C22 H16 CONECT H141 1 C23 CONECT H15 1 O26 CONECT H16 1 O24 END HET MDV 42 HETNAM MDV (7S,8S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu HETNAM 2 MDV ranosyl)-7,8-dihydro-3H-imidazo[2,1-i]purine-7,8-diol FORMUL MDV C12 H16 N5 O8 P1 RESIDUE MDW 48 CONECT C3 3 C2 C4 H28 CONECT C2 3 C3 O1 C7 CONECT O1 2 C2 H27 CONECT C7 3 C2 O12 C6 CONECT O12 2 C7 C13 CONECT C13 4 O12 H35 H36 H37 CONECT C6 3 C7 C5 H29 CONECT C5 3 C6 C8 C4 CONECT C8 4 C5 C14 N9 H30 CONECT C14 3 C8 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 O17 H38 CONECT O17 2 N16 H39 CONECT C4 3 C3 C5 C10 CONECT C10 4 C4 C11 H31 H32 CONECT C11 4 C10 N9 H33 H34 CONECT N9 3 C8 C11 S18 CONECT S18 4 N9 O40 O41 C19 CONECT O40 1 S18 CONECT O41 1 S18 CONECT C19 3 S18 C20 C24 CONECT C20 3 C19 C21 H48 CONECT C21 3 C20 C22 H42 CONECT C22 3 C21 O25 C23 CONECT O25 2 C22 C26 CONECT C26 4 O25 H45 H46 H47 CONECT C23 3 C22 C24 H43 CONECT C24 3 C19 C23 H44 CONECT H28 1 C3 CONECT H27 1 O1 CONECT H35 1 C13 CONECT H36 1 C13 CONECT H37 1 C13 CONECT H29 1 C6 CONECT H30 1 C8 CONECT H38 1 N16 CONECT H39 1 O17 CONECT H31 1 C10 CONECT H32 1 C10 CONECT H33 1 C11 CONECT H34 1 C11 CONECT H48 1 C20 CONECT H42 1 C21 CONECT H45 1 C26 CONECT H46 1 C26 CONECT H47 1 C26 CONECT H43 1 C23 CONECT H44 1 C24 END HET MDW 48 HETSYN MDW 6-HYDROXY-7-METHOXY-2-(4-METHOXY-BENZENESULFONYL)-1,2,3 HETSYN 2 MDW ,4,-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID HYDROXYAM HETSYN 3 MDW IDE HETNAM MDW (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFON HETNAM 2 MDW YL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE FORMUL MDW C18 H20 N2 O7 S1 RESIDUE MDX 36 CONECT O1 1 C11 CONECT C11 3 O1 O2 C10 CONECT O2 2 C11 HO2 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 S1 H11 H12 CONECT S1 2 C1 HS1 CONECT HO2 1 O2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HS1 1 S1 END HET MDX 36 HETNAM MDX 11-MERCAPTOUNDECANOIC ACID FORMUL MDX C11 H22 O2 S1 RESIDUE MDY 39 CONECT CAA 4 OAP HAA HAAA HAAB CONECT OAP 2 CAA CAW CONECT CAW 3 OAP CAJ CAX CONECT CAJ 3 CAW CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH CAK HAI CONECT CAK 3 CAI CAX HAK CONECT CAX 3 CAW CAK CAU CONECT CAU 3 CAX CAN CAL CONECT CAN 3 CAU CAT HAN CONECT CAT 3 CAN CLAF CAV CONECT CLAF 1 CAT CONECT CAL 3 CAU CAM HAL CONECT CAM 3 CAL CAV HAM CONECT CAV 3 CAT CAM NAO CONECT NAO 3 CAV CAR HNAO CONECT CAR 3 NAO OAD CAS CONECT OAD 1 CAR CONECT CAS 3 CAR CAG CAQ CONECT CAG 2 CAS NAC CONECT NAC 1 CAG CONECT CAQ 3 CAS CAB OAE CONECT CAB 4 CAQ HAB HABA HABB CONECT OAE 2 CAQ HOAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HNAO 1 NAO CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAE 1 OAE END HET MDY 39 HETNAM MDY (2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hyd HETNAM 2 MDY roxybut-2-enamide FORMUL MDY C18 H15 Cl1 N2 O3 RESIDUE MDZ 51 CONECT O43 1 C31 CONECT C31 3 O43 O42 C30 CONECT O42 2 C31 H42 CONECT C30 4 C31 O29 C32 H30 CONECT O29 2 C30 C13 CONECT C13 3 O29 O18 C12 CONECT O18 1 C13 CONECT C12 4 C13 C16 N11 H12 CONECT C16 4 C12 S17 C25 H16 CONECT S17 2 C16 HS1 CONECT C25 4 C16 H251 H252 H253 CONECT N11 3 C12 C10 H11 CONECT C10 3 N11 O15 C7 CONECT O15 1 C10 CONECT C7 4 C10 C4 H7C1 H7C2 CONECT C4 4 C7 C3 H4C1 H4C2 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 N14 C1 H2 CONECT N14 3 C2 H141 H142 CONECT C1 3 C2 O20 O19 CONECT O20 1 C1 CONECT O19 2 C1 H19 CONECT C32 4 C30 C37 C33 H32 CONECT C37 4 C32 H371 H372 H373 CONECT C33 4 C32 H331 H332 H333 CONECT H42 1 O42 CONECT H30 1 C30 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H11 1 N11 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2 1 C2 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H19 1 O19 CONECT H32 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT HS1 1 S17 END HET MDZ 51 HETNAM MDZ N~6~-METHYL-6-OXO-L-LYSINE - 2-[(3-MERCAPTOBUTANOYL)OXY HETNAM 2 MDZ ]-3-METHYLBUTANOIC ACID FORMUL MDZ C15 H26 N2 O7 S1 RESIDUE ME0 21 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT SD 2 CE CG CONECT CE 4 SD OF HE H7 CONECT OF 2 CE H8 CONECT CG 4 CB SD HG HGA CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HE 1 CE CONECT H7 1 CE CONECT H8 1 OF CONECT HG 1 CG CONECT HGA 1 CG CONECT HXT 1 OXT END HET ME0 21 HETNAM ME0 hydroxy-L-methionine FORMUL ME0 C5 H11 N1 O3 S1 RESIDUE ME1 43 CONECT C1 3 C2 S5 CL27 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C9 4 C10 N8 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT C12 3 C14 N11 O13 CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C19 3 C14 C18 H19 CONECT C21 3 C22 N20 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C4 3 C3 S5 C6 CONECT S5 2 C1 C4 CONECT C6 3 C4 O7 N8 CONECT O7 1 C6 CONECT N8 3 C9 C6 HN8 CONECT N11 3 C10 C12 HN11 CONECT O13 1 C12 CONECT C17 3 C16 C18 N20 CONECT C18 3 C19 C17 H18 CONECT N20 3 C21 C17 C25 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 N20 O26 CONECT O26 1 C25 CONECT CL27 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN8 1 N8 CONECT HN11 1 N11 CONECT H18 1 C18 CONECT H23 1 C23 END HET ME1 43 HETNAM ME1 5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL HETNAM 2 ME1 )THIOPHENE-2-CARBOXAMIDE FORMUL ME1 C19 H16 Cl1 N3 O3 S1 RESIDUE ME2 26 CONECT C7 4 C6 H71 H72 H73 CONECT C6 4 C7 O3 H61 H62 CONECT O3 2 C6 C5 CONECT C5 4 O3 C4 H51 H52 CONECT C4 4 C5 O2 H41 H42 CONECT O2 2 C4 C3 CONECT C3 4 O2 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 C1 CONECT C1 4 O1 H11 H12 H13 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET ME2 26 HETNAM ME2 1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE FORMUL ME2 C7 H16 O3 RESIDUE ME3 54 CONECT O5 1 C24 CONECT C24 3 O5 O4 C6 CONECT O4 2 C24 C25 CONECT C25 4 O4 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C6 4 C24 C7 C5 RU1 CONECT C7 4 C6 C8 RU1 H7 CONECT C8 4 C7 C9 RU1 H8C1 CONECT C9 4 C8 C5 RU1 H9C1 CONECT C5 4 C6 C9 RU1 H5C1 CONECT C4 3 RU1 O3 H4C1 CONECT O3 1 C4 CONECT N1 3 RU1 C10 C11 CONECT C10 3 N1 C3 C17 CONECT C3 3 C10 N3 C22 CONECT N3 3 RU1 C3 C2 CONECT C22 3 C3 C23 C21 CONECT C23 3 C22 C1 H23 CONECT C1 3 C23 C2 HA CONECT C2 3 N3 C1 H2 CONECT C21 3 C22 C20 C18 CONECT C20 3 C21 O2 N2 CONECT O2 1 C20 CONECT N2 3 C20 C19 HB CONECT C19 3 N2 O1 C18 CONECT O1 1 C19 CONECT C18 3 C21 C19 C17 CONECT C17 3 C10 C18 C16 CONECT C16 3 C17 C11 C15 CONECT C11 3 N1 C16 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O6 C15 CONECT O6 2 C14 H6 CONECT C15 3 C16 C14 H15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H9C1 1 C9 CONECT H5C1 1 C5 CONECT H4C1 1 C4 CONECT H23 1 C23 CONECT HA 1 C1 CONECT H2 1 C2 CONECT HB 1 N2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H6 1 O6 CONECT H15 1 C15 END HET ME3 54 HETNAM ME3 RUTHENIUM-PYRIDOCARBAZOLE-3 FORMUL ME3 C26 H18 N3 O6 Ru1 RESIDUE ME4 60 CONECT C1 4 C2 C6 N20 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31A H32A CONECT C8 3 C10 N7 O9 CONECT C10 3 C8 C11 C19 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N16 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 CL17 CONECT C15 3 C14 N16 H15 CONECT C19 3 C10 C18 H19 CONECT C21 3 N20 O22 C23 CONECT C24 3 C23 C25 H24 CONECT C27 3 C26 C28 H27 CONECT N29 3 C30 C34 C26 CONECT C30 3 N29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 N29 C33 O35 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 N7 H6 CONECT N7 3 C8 C6 HN7 CONECT O9 1 C8 CONECT N16 3 C12 C15 HN16 CONECT CL17 1 C14 CONECT C18 3 C13 C19 H18 CONECT N20 3 C1 C21 HN20 CONECT O22 1 C21 CONECT C23 3 C21 C24 C28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 N29 C25 CONECT C28 3 C27 C23 H28 CONECT O35 1 C34 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT HN20 1 N20 CONECT H25 1 C25 CONECT H28 1 C28 END HET ME4 60 HETNAM ME4 3-CHLORO-N-((1R,2S) -2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAM HETNAM 2 ME4 IDO)CYCLOHEXYL)-1H-INDOLE-6-CARBOXAMIDE FORMUL ME4 C27 H25 Cl1 N4 O3 RESIDUE ME5 50 CONECT C1 3 C3 N1 O3 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 S1 CONECT C7 3 C22 C17 C44 CONECT C8 4 C10 C19 H81 H82 CONECT C10 4 C8 C12 H101 H102 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C19 N4 H13 CONECT C14 3 C16 C44 H14 CONECT C15 3 N2 C23 H15 CONECT C16 3 C14 N2 C18 CONECT C19 4 C8 C13 N1 H19 CONECT C21 3 C24 N2 O1 CONECT C22 3 C7 C18 H22 CONECT C24 3 C21 C26 H24 CONECT C17 3 C7 N4 O2 CONECT C44 3 C7 C14 H44 CONECT N2 3 C15 C16 C21 CONECT C18 3 C16 C22 H18 CONECT C23 3 C15 C26 H23 CONECT C26 3 C24 C23 H26 CONECT O1 1 C21 CONECT N4 3 C13 C17 HN4 CONECT O2 1 C17 CONECT N1 3 C1 C19 HN1 CONECT O3 1 C1 CONECT C4 3 C2 C5 H4 CONECT S1 2 C3 C5 CONECT C5 3 C4 S1 CL1 CONECT CL1 1 C5 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H44 1 C44 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H26 1 C26 CONECT HN4 1 N4 CONECT HN1 1 N1 CONECT H4 1 C4 END HET ME5 50 HETNAM ME5 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMI HETNAM 2 ME5 DO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE FORMUL ME5 C22 H20 Cl1 N3 O3 S1 RESIDUE ME6 38 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C20 C4 CONECT C20 4 N3 H20 H20A H20B CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 H17 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P CONECT P 4 O5' O3P O2P O1P CONECT O3P 2 P HO3P CONECT O2P 2 P HO2P CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO3P 1 O3P CONECT HO2P 1 O2P CONECT O1P 1 P CONECT H17 1 N4 END HET ME6 38 HETNAM ME6 [(2R,3S,5R)-5-(4-azanyl-3-methyl-2-oxo-pyrimidin-3-ium- HETNAM 2 ME6 1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate FORMUL ME6 C10 H17 N3 O7 P1 1+ RESIDUE ME7 24 CONECT OAA 1 CAK CONECT OAB 1 CAL CONECT OAC 1 CAM CONECT OAD 1 CAN CONECT CAE 3 CAF CAK HAE CONECT CAF 3 CAE CAL HAF CONECT CAG 3 CAH CAM HAG CONECT CAH 3 CAG CAN HAH CONECT CAI 4 CAJ NAO HAI HAIA CONECT CAJ 4 CAI NAP HAJ HAJA CONECT CAK 3 OAA CAE NAO CONECT CAL 3 OAB CAF NAO CONECT CAM 3 OAC CAG NAP CONECT CAN 3 OAD CAH NAP CONECT NAO 3 CAI CAK CAL CONECT NAP 3 CAJ CAM CAN CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET ME7 24 HETNAM ME7 1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione) FORMUL ME7 C10 H8 N2 O4 RESIDUE ME8 54 CONECT O 1 C9 CONECT N1 2 C2 C6 CONECT O1 2 P1 C9 CONECT P1 4 O1 O1S O2S O5' CONECT C2 3 N1 N3 H2 CONECT N2 3 CA HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C9 3 O O1 CA CONECT N9 3 C4 C8 C1' CONECT CA 4 N2 C9 CB HA CONECT CB 4 CA CG HB HBA CONECT SD 2 CE CG CONECT CE 4 SD HE HEA HEB CONECT CG 4 CB SD HG HGA CONECT C1' 4 N9 C2' O4' H1' CONECT O1S 1 P1 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2S 2 P1 HO2S CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1 C5' CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2S 1 O2S CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H8 1 C8 END HET ME8 54 HETSYN ME8 L-methionine-AMP; methionyl-adenylate HETNAM ME8 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxo HETNAM 2 ME8 lan-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-azanyl-4-me HETNAM 3 ME8 thylsulfanyl-butanoate FORMUL ME8 C15 H23 N6 O8 P1 S1 RESIDUE ME9 30 CONECT OAA 1 CAM CONECT OAB 1 CAN CONECT OAC 1 CAO CONECT OAD 1 CAP CONECT CAE 3 CAF CAM HAE CONECT CAF 3 CAE CAN HAF CONECT CAG 3 CAH CAO HAG CONECT CAH 3 CAG CAP HAH CONECT CAI 4 CAJ CAK HAI HAIA CONECT CAJ 4 CAI CAL HAJ HAJA CONECT CAK 4 CAI NAQ HAK HAKA CONECT CAL 4 CAJ NAR HAL HALA CONECT CAM 3 OAA CAE NAQ CONECT CAN 3 OAB CAF NAQ CONECT CAO 3 OAC CAG NAR CONECT CAP 3 OAD CAH NAR CONECT NAQ 3 CAK CAM CAN CONECT NAR 3 CAL CAO CAP CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET ME9 30 HETNAM ME9 1,1'-butane-1,4-diylbis(1H-pyrrole-2,5-dione) FORMUL ME9 C12 H12 N2 O4 RESIDUE MEA 26 CONECT C1 4 N HC1 HC2 HC3 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT OXT 2 C HXT CONECT HC1 1 C1 CONECT HC2 1 C1 CONECT HC3 1 C1 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HXT 1 OXT END HET MEA 26 HETNAM MEA N-METHYLPHENYLALANINE FORMUL MEA C10 H13 N1 O2 RESIDUE MEB 12 CONECT C1 3 C2 C3 C1' CONECT C2 3 C1 H2 H21 CONECT C3 4 C1 H3 H31 H32 CONECT C1' 4 C1 H1'1 H1'2 H1'3 CONECT H2 1 C2 CONECT H21 1 C2 CONECT H3 1 C3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' END HET MEB 12 HETNAM MEB 2-methylprop-1-ene FORMUL MEB C4 H8 RESIDUE MEC 16 CONECT C2 4 O1 H23 H22 H21 CONECT O1 2 C2 C3 CONECT C3 3 O1 O2 N1 CONECT O2 1 C3 CONECT N1 3 C3 C4 H1 CONECT C4 4 N1 C5 H42 H41 CONECT C5 4 C4 H53 H52 H51 CONECT H23 1 C2 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H1 1 N1 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H53 1 C5 CONECT H52 1 C5 CONECT H51 1 C5 END HET MEC 16 HETNAM MEC ETHYL-CARBAMIC ACID METHYL ESTER FORMUL MEC C4 H9 N1 O2 RESIDUE MED 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET MED 20 HETNAM MED D-METHIONINE FORMUL MED C5 H11 N1 O2 S1 RESIDUE MEE 6 CONECT C 4 S H1 H2 H3 CONECT S 2 C HS CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT HS 1 S END HET MEE 6 HETNAM MEE METHANETHIOL FORMUL MEE C1 H4 S1 RESIDUE MEF 56 CONECT OE2 1 CD CONECT CD 3 OE2 OE1 CG CONECT OE1 2 CD HOE1 CONECT CG 4 CD CB HG HGA CONECT CB 4 CG CA HB HBA CONECT CA 4 CB CT N HA CONECT CT 3 CA O1 O2 CONECT O1 2 CT HO1 CONECT O2 1 CT CONECT N 3 CA C HN CONECT C 3 N O C11 CONECT O 1 C CONECT N10 3 CM C9 C14 CONECT CM 4 N10 N5 HM HMA CONECT N5 3 CM C6 C4A CONECT C9 4 N10 C6 H9 H9A CONECT C6 4 N5 C9 C7 H6 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N8 C4A N1 CONECT C4A 3 N5 C8A C4 CONECT N1 2 C8A C2 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HNA2 HNAA CONECT N3 3 C2 C4 HN3 CONECT C4 3 C4A N3 O4 CONECT O4 1 C4 CONECT C11 3 C C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 N10 C13 C15 CONECT HOE1 1 OE1 CONECT HG 1 CG CONECT HGA 1 CG CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HO1 1 O1 CONECT HN 1 N CONECT HM 1 CM CONECT HMA 1 CM CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H15 1 C15 END HET MEF 56 HETSYN MEF 5,10-methylene,5,6,7,8-tetrahydrofolate HETNAM MEF N-({4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidaz HETNAM 2 MEF o[1,5-f]pteridin-8(9H)-yl]phenyl}carbonyl)-L-glutamic a HETNAM 3 MEF cid FORMUL MEF C20 H23 N7 O6 RESIDUE MEG 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG C1 HB CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 4 CB H11 H12 H13 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HE2 1 OE2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET MEG 22 HETSYN MEG (3S)-3-methyl-L-glutamic acid HETNAM MEG (2S,3S)-2-azanyl-3-methyl-pentanedioic acid FORMUL MEG C6 H11 N1 O4 RESIDUE MEI 47 CONECT C1 4 O1 H11A H12A H13 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 C4 C5 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT C5 4 C2 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 O2 O3 CONECT O2 2 C16 HO2 CONECT O3 1 C16 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT HO2 1 O2 END HET MEI 47 HETSYN MEI METOPRENIC ACID HETNAM MEI (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC A HETNAM 2 MEI CID FORMUL MEI C16 H28 O3 RESIDUE MEJ 43 CONECT CAI 3 CAE CAS H1 CONECT CAE 3 CAI CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAJ H4 CONECT CAJ 3 CAF CAS H5 CONECT CAS 3 CAI CAJ CAX CONECT CAX 4 CAS CAA NAP H6 CONECT CAA 4 CAX H7 H8 H9 CONECT NAP 3 CAX CAR H10 CONECT CAR 3 NAP OAB CAM CONECT OAB 1 CAR CONECT CAM 4 CAR CAN H11 H12 CONECT CAN 4 CAM CAT H13 H14 CONECT CAT 3 CAN NAO NAQ CONECT NAO 2 CAT CAV CONECT CAV 3 NAO CAK CAW CONECT CAK 3 CAV CAG H15 CONECT CAG 3 CAK CAH H16 CONECT CAH 3 CAG CAL H17 CONECT CAL 3 CAH CAW H18 CONECT CAW 3 CAV CAL CAU CONECT CAU 3 CAW OAC NAQ CONECT OAC 1 CAU CONECT NAQ 3 CAT CAU H19 CONECT H1 1 CAI CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAJ CONECT H6 1 CAX CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 NAP CONECT H11 1 CAM CONECT H12 1 CAM CONECT H13 1 CAN CONECT H14 1 CAN CONECT H15 1 CAK CONECT H16 1 CAG CONECT H17 1 CAH CONECT H18 1 CAL CONECT H19 1 NAQ END HET MEJ 43 HETNAM MEJ 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylet HETNAM 2 MEJ hyl]propanamide FORMUL MEJ C19 H19 N3 O2 RESIDUE MEK 47 CONECT N1 3 C13 O2 HN1 CONECT C4 3 C5 C3 I1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 F1 CONECT C7 3 C8 C13 C12 CONECT C8 3 C7 C9 H8 CONECT C10 3 F3 C9 C11 CONECT C13 3 N1 C7 O1 CONECT C15 4 C14 O3 H15 H15A CONECT C17 4 O4 C18 H17 H17A CONECT F3 1 C10 CONECT C9 3 C8 C10 C16 CONECT C16 4 C9 O4 H16 H16A CONECT O4 2 C17 C16 CONECT C18 4 C17 O5 H18 H18A CONECT O5 2 C18 HO5 CONECT C11 3 C10 F2 C12 CONECT F2 1 C11 CONECT C12 3 C7 C11 N2 CONECT N2 3 C12 C1 HN2 CONECT C1 3 C6 N2 C2 CONECT F1 1 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT I1 1 C4 CONECT O1 1 C13 CONECT O2 2 N1 C14 CONECT C14 4 C15 O2 H14 H14A CONECT O3 2 C15 HO3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO5 1 O5 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO3 1 O3 END HET MEK 47 HETNAM MEK 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydr HETNAM 2 MEK oxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide FORMUL MEK C18 H18 F3 I1 N2 O5 RESIDUE MEL 62 CONECT C1 4 C2 C6 C8 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT N7 3 C8 C28 H71 CONECT C8 4 C1 N7 C9 H81 CONECT C9 3 C8 O0 N11 CONECT O0 1 C9 CONECT N11 3 C9 C12 C27 CONECT C12 4 N11 C13 C26 H121 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H151 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H211 CONECT C22 3 C17 C21 H221 CONECT C23 3 C20 N24 N25 CONECT N24 2 C23 H241 CONECT N25 3 C23 H251 H252 CONECT C26 4 C12 C27 H261 H262 CONECT C27 4 N11 C26 H271 H272 CONECT C28 4 N7 C29 H281 H282 CONECT C29 3 C28 O30 O31 CONECT O30 2 C29 H301 CONECT O31 1 C29 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 N7 CONECT H81 1 C8 CONECT H121 1 C12 CONECT H151 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H241 1 N24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 O30 END HET MEL 62 HETSYN MEL MELAGATRAN (ASTRA-ZENECA) HETNAM MEL [((1R)-2-{(2S)-2-[({4-[AMINO(IMINO)METHYL]BENZYL}AMINO) HETNAM 2 MEL CARBONYL]AZETIDINYL}-1-CYCLOHEXYL-2-OXOETHYL)AMINO]ACET HETNAM 3 MEL IC ACID FORMUL MEL C22 H31 N5 O4 RESIDUE MEM 51 CONECT C24 4 N23 H1 H2 H3 CONECT N23 3 C24 C25 C22 CONECT C25 4 N23 H4 H5 H6 CONECT C22 3 N23 O26 C20 CONECT O26 1 C22 CONECT C20 4 C22 C21 N19 H7 CONECT C21 4 C20 C17 H8 H9 CONECT N19 3 C20 C18 H10 CONECT C18 4 N19 C17 H12 H13 CONECT C17 4 C21 C18 S16 H14 CONECT S16 2 C17 C2 CONECT C2 3 S16 C1 C3 CONECT C1 4 C2 C10 C5 H15 CONECT C10 4 C1 H16 H17 H18 CONECT C5 4 C1 C6 N4 H19 CONECT C6 4 C5 C8 C7 H20 CONECT C8 4 C6 C9 O13 H21 CONECT C9 4 C8 H22 H23 H24 CONECT O13 2 C8 H25 CONECT C7 3 C6 O12 N4 CONECT O12 1 C7 CONECT N4 3 C5 C7 C3 CONECT C3 3 C2 N4 C11 CONECT C11 3 C3 O15 O14 CONECT O15 1 C11 CONECT O14 2 C11 H26 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C25 CONECT H5 1 C25 CONECT H6 1 C25 CONECT H7 1 C20 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 N19 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C17 CONECT H15 1 C1 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C5 CONECT H20 1 C6 CONECT H21 1 C8 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H24 1 C9 CONECT H25 1 O13 CONECT H26 1 O14 END HET MEM 51 HETSYN MEM Meropenem (closed form) HETNAM MEM (4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin- HETNAM 2 MEM 3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1 HETNAM 3 MEM -azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid FORMUL MEM C17 H25 N3 O5 S1 RESIDUE MEN 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE2 HD2 CONECT CE2 4 ND2 HE21 HE22 HE23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 ND2 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HXT 1 OXT END HET MEN 20 HETNAM MEN N-METHYL ASPARAGINE FORMUL MEN C5 H10 N2 O3 RESIDUE MEO 2 END HET MEO 2 HETNAM MEO OXYGENS BOUND TO MET SD FORMUL MEO O2 RESIDUE MEP 42 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C3M C2' H3' CONECT C3M 4 C3' HO3' H3T2 H3T3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' HA'1 HA'2 HA'3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 C3M CONECT H3T2 1 C3M CONECT H3T3 1 C3M CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' END HET MEP 42 HETNAM MEP PHOSPHORIC ACID MONO-[4-METHOXY-3-METHYL-5-(5-METHYL-2, HETNAM 2 MEP 4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN HETNAM 3 MEP -2-YLMETHYL] ESTER FORMUL MEP C12 H19 N2 O8 P1 RESIDUE MEQ 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD CE HE21 CONECT CE 4 NE2 HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE21 1 NE2 CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET MEQ 23 HETNAM MEQ N5-METHYLGLUTAMINE FORMUL MEQ C6 H12 N2 O3 RESIDUE MER 53 CONECT C1 3 C3 O6 H1 CONECT C2 3 C5 S14 C18 CONECT C3 4 C1 C4 C7 H3 CONECT C4 4 C3 N10 C18 H4 CONECT C5 3 C2 N10 C11 CONECT O6 1 C1 CONECT C7 4 C3 O8 C9 H7 CONECT O8 2 C7 HO8 CONECT C9 4 C7 H9 H9A H9B CONECT N10 3 C4 C5 HN10 CONECT C11 3 C5 O12 O13 CONECT O12 2 C11 HO12 CONECT O13 1 C11 CONECT S14 2 C2 C15 CONECT C15 4 S14 C16 C21 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 N19 C22 H17 CONECT C18 4 C2 C4 C20 H18 CONECT N19 3 C17 C21 HN19 CONECT C20 4 C18 H20 H20A H20B CONECT C21 4 C15 N19 H21 H21A CONECT C22 3 C17 N23 O24 CONECT N23 3 C22 C25 C26 CONECT O24 1 C22 CONECT C25 4 N23 H25 H25A H25B CONECT C26 4 N23 H26 H26A H26B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HN10 1 N10 CONECT HO12 1 O12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET MER 53 HETSYN MER Meropenem, bound form HETNAM MER (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-y HETNAM 2 MER l]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-met HETNAM 3 MER hyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid FORMUL MER C17 H27 N3 O5 S1 RESIDUE MES 25 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 4 C3 C5 C7 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 S H81 H82 CONECT S 4 C8 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 1 S CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET MES 25 HETNAM MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID FORMUL MES C6 H13 N1 O4 S1 RESIDUE MET 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET MET 20 HETNAM MET METHIONINE FORMUL MET C5 H11 N1 O2 S1 RESIDUE MEU 13 CONECT CB 4 OXT HB1 HB2 HB3 CONECT OXT 2 CB C CONECT N 3 CA H H2 CONECT CA 4 N C HA1 HA2 CONECT C 3 OXT CA O CONECT O 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HA2 1 CA END HET MEU 13 HETNAM MEU O-METHYL-GLYCINE FORMUL MEU C3 H7 N1 O2 RESIDUE MEV 21 CONECT C8 4 O8 C2 H81 H82 CONECT O8 2 C8 HX2 CONECT C2 4 C8 C3 H21 H22 CONECT C3 4 C2 O7 C4 C6 CONECT O7 2 C3 HX CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 1 C5 CONECT C6 4 C3 H61 H62 H63 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HX2 1 O8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HX 1 O7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET MEV 21 HETNAM MEV (R)-MEVALONATE FORMUL MEV C6 H11 O4 1- RESIDUE MEW 20 CONECT CAN 4 CAT H1 H2 H3 CONECT CAT 3 CAN NAO NAQ CONECT NAO 2 CAT CAV CONECT CAV 3 NAO CAK CAW CONECT CAK 3 CAV CAG H4 CONECT CAG 3 CAK CAH H5 CONECT CAH 3 CAG CAL H6 CONECT CAL 3 CAH CAW H7 CONECT CAW 3 CAV CAL CAU CONECT CAU 3 CAW OAC NAQ CONECT OAC 1 CAU CONECT NAQ 3 CAT CAU H8 CONECT H1 1 CAN CONECT H2 1 CAN CONECT H3 1 CAN CONECT H4 1 CAK CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAL CONECT H8 1 NAQ END HET MEW 20 HETNAM MEW 2-methylquinazolin-4(3H)-one FORMUL MEW C9 H8 N2 O1 RESIDUE MEX 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N9 CONECT C3 3 C2 C4 O8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 H6 CONECT O7 2 C5 HO7 CONECT O8 2 C3 HO8 CONECT N9 3 C2 C10 C13 CONECT C10 3 N9 C11 C14 CONECT C11 3 C10 N12 C17 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N9 N12 O18 CONECT C14 3 C10 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 H17 CONECT O18 1 C13 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET MEX 28 HETNAM MEX 1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-o HETNAM 2 MEX ne FORMUL MEX C13 H10 N2 O3 RESIDUE MEY 52 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C6 C9 H3 CONECT C4 3 C1 C13 H4 CONECT C5 3 C2 C14 H5 CONECT C6 3 C3 C13 H6 CONECT C7 3 C8 C15 H7 CONECT C8 3 C7 C16 H8 CONECT C9 3 C3 C21 H9 CONECT C10 3 C15 C17 H10 CONECT C11 3 C18 C22 H11 CONECT C12 3 C19 C20 H12 CONECT C13 3 C4 C6 C14 CONECT C14 3 C5 C13 C21 CONECT C15 3 C7 C10 C24 CONECT C16 3 C8 C17 N26 CONECT C17 3 C10 C16 N25 CONECT C18 3 C11 C19 N26 CONECT C19 3 C12 C18 O31 CONECT C20 3 C12 C22 O32 CONECT C21 3 C9 C14 S33 CONECT C22 3 C11 C20 CL34 CONECT C23 3 N25 N26 O28 CONECT C24 4 C15 N27 H24 H24A CONECT N25 3 C17 C23 HN25 CONECT N26 3 C16 C18 C23 CONECT N27 3 C24 S33 HN27 CONECT O28 1 C23 CONECT O29 1 S33 CONECT O30 1 S33 CONECT O31 2 C19 HO31 CONECT O32 2 C20 HO32 CONECT S33 4 C21 N27 O29 O30 CONECT CL34 1 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HN25 1 N25 CONECT HN27 1 N27 CONECT HO31 1 O31 CONECT HO32 1 O32 END HET MEY 52 HETNAM MEY N-{[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-2,3-dihydro- HETNAM 2 MEY 1H-benzimidazol-5-yl]methyl}naphthalene-1-sulfonamide FORMUL MEY C24 H18 Cl1 N3 O5 S1 RESIDUE MEZ 15 CONECT O4 1 C5 CONECT C5 3 O4 O3 C3 CONECT O3 2 C5 HO3 CONECT C3 3 C5 C4 C2 CONECT C4 4 C3 H41 H42 H43 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H2 1 C2 CONECT HO1 1 O1 END HET MEZ 15 HETSYN MEZ MESACONIC ACID, MESACONATE HETNAM MEZ (2E)-2-METHYLBUT-2-ENEDIOIC ACID FORMUL MEZ C5 H6 O4 RESIDUE MF2 49 CONECT C2 4 C3 N1 H21 H22 CONECT C3 4 C2 O4 C8 H3 CONECT O4 2 C3 C5 CONECT C7 4 C5 H71 H72 H73 CONECT C8 4 C3 H81 H82 H83 CONECT C9 4 C10 N1 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N1 3 C2 C9 C6 CONECT C5 4 O4 C7 C6 H5 CONECT C6 4 N1 C5 H61 H62 CONECT N17 3 C16 C18 HNH CONECT C18 3 N17 O19 H18 CONECT O19 1 C18 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HNH 1 N17 CONECT H18 1 C18 END HET MF2 49 HETSYN MF2 MF268 HETNAM MF2 CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBAMYLESEROLINE FORMUL MF2 C15 H30 N2 O2 RESIDUE MF3 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD FZ1 FZ2 FZ3 CONECT OXT 2 C HXT CONECT FZ1 1 CE CONECT FZ2 1 CE CONECT FZ3 1 CE CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET MF3 20 HETSYN MF3 TRIFLUOROMETHIONINE HETNAM MF3 2-AMINO-4-TRIFLUOROMETHYLSULFANYL-BUTYRIC ACID FORMUL MF3 C5 H8 F3 N1 O2 S1 RESIDUE MF4 5 CONECT MG 4 F1 F2 F3 F4 CONECT F1 1 MG CONECT F2 1 MG CONECT F3 1 MG CONECT F4 1 MG END HET MF4 5 HETSYN MF4 MAGNESIUMTETRAFLUORIDE HETNAM MF4 TETRAFLUOROMAGNESATE(2-) FORMUL MF4 F4 Mg1 2- RESIDUE MF5 32 CONECT FAE 1 CAS CONECT CAS 3 FAE CAQ CAU CONECT CAQ 3 CAS FAC CAP CONECT FAC 1 CAQ CONECT CAP 3 CAQ FAB CAR CONECT FAB 1 CAP CONECT CAR 3 CAP FAD CAT CONECT FAD 1 CAR CONECT CAT 3 CAR FAF CAU CONECT FAF 1 CAT CONECT CAU 3 CAS CAT CAL CONECT CAL 4 CAU OAN HAL1 HAL2 CONECT OAN 2 CAL NAM CONECT NAM 2 OAN CAG CONECT CAG 3 NAM CAO HAG1 CONECT CAO 3 CAG CAJ NAV CONECT CAJ 3 CAO CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH CAK HAI CONECT CAK 3 CAI NAV HAK CONECT NAV 3 CAO CAK CAA CONECT CAA 4 NAV HAA1 HAA2 HAA3 CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAG1 1 CAG CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET MF5 32 HETSYN MF5 methyl2-(pentafluorobenzyloxyimino)pyridinium HETNAM MF5 1-(1-methylpyridin-1-ium-2-yl)-N-[[2,3,4,5,6-pentakis(f HETNAM 2 MF5 luoranyl)phenyl]methoxy]methanimine FORMUL MF5 C14 H10 F5 N2 O1 1+ RESIDUE MFA 26 CONECT C1 4 O1 C2 O5 H1 CONECT CM 4 O1 HM1 HM2 HM3 CONECT O1 2 C1 CM CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT H1 1 C1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET MFA 26 HETNAM MFA ALPHA-L-1-METHYL-FUCOSE FORMUL MFA C7 H14 O5 RESIDUE MFB 26 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 CM CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT CM 4 O1 HM1 HM2 HM3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MFB 26 HETNAM MFB BETA-L-METHYL-FUCOSE FORMUL MFB C7 H14 O5 RESIDUE MFC 40 CONECT N 3 CA1 H HN2 CONECT CA1 4 N CB1 C1 HA1 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HG1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 F CZ CONECT F 1 CE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG1 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HXT 1 OXT END HET MFC 40 HETNAM MFC 5-[1-(3-FLUORO-4-HYDROXY-PHENYL)-METH-(Z)-YLIDENE]-3,5- HETNAM 2 MFC DIHYDRO-IMIDAZOL-4-ONE FORMUL MFC C15 H16 F1 N3 O5 RESIDUE MFD 53 CONECT N3 3 C3 HN31 HN32 CONECT C2 4 C1 C3 CM2 H2 CONECT C1 3 C2 O1 OXT CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT C3 4 N3 C2 C4 H3 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT C7 3 C6 C8 H7 CONECT C6 3 C7 C5 CM6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT C' 4 C9 C1' H'1 H'2 CONECT C9 4 C' C8 O9 H9 CONECT C8 4 C7 C9 CM8 H8 CONECT C4' 3 C3' C5' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C' C2' C6' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C4' C6' H5' CONECT O9 2 C9 CM9 CONECT CM9 4 O9 HM91 HM92 HM93 CONECT CM8 4 C8 HM81 HM82 HM83 CONECT CM6 4 C6 HM61 HM62 HM63 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H2 1 C2 CONECT HXT 1 OXT CONECT H3 1 C3 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H9 1 C9 CONECT H8 1 C8 CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 END HET MFD 53 HETNAM MFD (2S,3S,8S,9S)-3-AMINO-9-METHOXY-2,6,8-TRIMETHYL-10-PHEN HETNAM 2 MFD YLDECA-4,6-DIENOIC ACID FORMUL MFD C20 H29 N1 O3 RESIDUE MFG 25 CONECT F1 1 C2 CONECT C2 3 F1 C3 C14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 3 C7 C9 CAA CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 H10 CONECT C13 3 C5 C14 H13 CONECT C14 3 C2 C13 H14 CONECT CAA 3 C8 HAA HAB CONECT H3 1 C3 CONECT H14 1 C14 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H13 1 C13 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9 1 C9 CONECT HAA 1 CAA CONECT H10 1 N10 CONECT HAB 1 CAA END HET MFG 25 HETNAM MFG (1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDENEBUTAN-1-IMINE FORMUL MFG C11 H12 F1 N1 RESIDUE MFK 113 CONECT CCG 4 CCF H1 H2 H3 CONECT CCF 4 CCG CCE H4 H5 CONECT CCE 4 CCF CCD H6 H7 CONECT CCD 4 CCE CCC H8 H9 CONECT CCC 4 CCD CCB H10 H11 CONECT CCB 4 CCC CCA H12 H13 CONECT CCA 4 CCB CBZ H14 H15 CONECT CBZ 4 CCA CAK H16 H17 CONECT CAK 4 CBZ CAJ H18 H19 CONECT CAJ 3 CAK OAL SAI CONECT OAL 1 CAJ CONECT SAI 2 CAJ CAH CONECT CAH 4 SAI CAG H20 H21 CONECT CAG 4 CAH NAF H22 H23 CONECT NAF 3 CAG CAE H24 CONECT CAE 3 NAF OAM CAD CONECT OAM 1 CAE CONECT CAD 4 CAE CAC H25 H26 CONECT CAC 4 CAD NAB H27 H28 CONECT NAB 3 CAC CAA H29 CONECT CAA 3 NAB OAO CAN CONECT OAO 1 CAA CONECT CAN 4 CAA OAU CAP H30 CONECT OAU 2 CAN H31 CONECT CAP 4 CAN CAR CAS CAQ CONECT CAR 4 CAP H32 H33 H34 CONECT CAS 4 CAP H35 H36 H37 CONECT CAQ 4 CAP OAT H38 H39 CONECT OAT 2 CAQ PAV CONECT PAV 4 OAT OAX OAW OAY CONECT OAX 2 PAV H40 CONECT OAW 1 PAV CONECT OAY 2 PAV PAZ CONECT PAZ 4 OAY OBA OBB O5' CONECT OBA 2 PAZ H41 CONECT OBB 1 PAZ CONECT O5' 2 PAZ C5' CONECT C5' 4 O5' C4' H42 H43 CONECT C4' 4 C5' O4' C3' H44 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H45 CONECT O3' 2 C3' PBV CONECT PBV 4 O3' OBW OBY OBX CONECT OBW 1 PBV CONECT OBY 2 PBV H46 CONECT OBX 2 PBV H47 CONECT C2' 4 C3' O2' C1' H48 CONECT O2' 2 C2' H49 CONECT C1' 4 O4' C2' N9 H50 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H51 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H52 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H53 H54 CONECT H1 1 CCG CONECT H2 1 CCG CONECT H3 1 CCG CONECT H4 1 CCF CONECT H5 1 CCF CONECT H6 1 CCE CONECT H7 1 CCE CONECT H8 1 CCD CONECT H9 1 CCD CONECT H10 1 CCC CONECT H11 1 CCC CONECT H12 1 CCB CONECT H13 1 CCB CONECT H14 1 CCA CONECT H15 1 CCA CONECT H16 1 CBZ CONECT H17 1 CBZ CONECT H18 1 CAK CONECT H19 1 CAK CONECT H20 1 CAH CONECT H21 1 CAH CONECT H22 1 CAG CONECT H23 1 CAG CONECT H24 1 NAF CONECT H25 1 CAD CONECT H26 1 CAD CONECT H27 1 CAC CONECT H28 1 CAC CONECT H29 1 NAB CONECT H30 1 CAN CONECT H31 1 OAU CONECT H32 1 CAR CONECT H33 1 CAR CONECT H34 1 CAR CONECT H35 1 CAS CONECT H36 1 CAS CONECT H37 1 CAS CONECT H38 1 CAQ CONECT H39 1 CAQ CONECT H40 1 OAX CONECT H41 1 OBA CONECT H42 1 C5' CONECT H43 1 C5' CONECT H44 1 C4' CONECT H45 1 C3' CONECT H46 1 OBY CONECT H47 1 OBX CONECT H48 1 C2' CONECT H49 1 O2' CONECT H50 1 C1' CONECT H51 1 C8 CONECT H52 1 C2 CONECT H53 1 N6 CONECT H54 1 N6 END HET MFK 113 HETNAM MFK decanoyl-CoA FORMUL MFK C31 H54 N7 O17 P3 S1 RESIDUE MFM 37 CONECT C4 3 C3 C5 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL1 C1 CONECT CL1 1 C2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 O1 C8 CONECT O1 2 C7 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 O1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C14 S1 CONECT C14 3 C12 O2 N1 CONECT O2 1 C14 CONECT S1 2 C12 C13 CONECT C13 3 S1 S2 N1 CONECT S2 1 C13 CONECT N1 3 C14 C13 C15 CONECT C15 4 N1 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O4 O3 CONECT O4 1 C17 CONECT O3 2 C17 HO3 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO3 1 O3 END HET MFM 37 HETNAM MFM (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO HETNAM 2 MFM -2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID FORMUL MFM C17 H12 Cl1 N1 O4 S2 RESIDUE MFN 99 CONECT C1 4 C2 N1 H11A H12A CONECT O1 2 C2 C5 CONECT C2 3 C1 O1 C3 CONECT O2 2 C9 C13 CONECT C3 3 C2 C4 H3 CONECT O3 1 C16 CONECT C4 3 C3 C5 C13 CONECT O4 1 C20 CONECT C5 3 O1 C4 H5 CONECT O5 2 C20 HO5 CONECT C6 3 C12 C11 C7 CONECT N3 3 C21 C19 HN3 CONECT C21 3 N3 O6 C22 CONECT O6 1 C21 CONECT C22 4 C21 C14 H221 H222 CONECT C14 4 C22 C23 H141 H142 CONECT C23 4 C14 C24 N4 H23 CONECT C24 3 C23 O7 O8 CONECT O7 2 C24 HO7 CONECT O8 1 C24 CONECT N4 3 C23 C25 HN4 CONECT C25 3 N4 O9 C26 CONECT O9 1 C25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C33 H282 CONECT C29 3 C28 O10 O11 CONECT O10 2 C29 HO10 CONECT O11 1 C29 CONECT C19 4 N3 C20 C18 H19 CONECT C20 3 O4 O5 C19 CONECT C16 3 O3 C17 N2 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C19 C17 H181 H182 CONECT N2 3 C16 C15 HN2 CONECT C15 4 N2 C12 H151 H152 CONECT C12 4 C6 C15 H121 H122 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 O2 C10 C8 CONECT C13 4 O2 C4 H131 H132 CONECT N1 3 C1 C35 HN11 CONECT O12 2 C30 H12 CONECT C30 3 O12 O13 C31 CONECT O13 1 C30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C28 C32 C34 H33 CONECT C34 3 C33 O14 O15 CONECT O14 1 C34 CONECT O15 2 C34 H15 CONECT C35 3 N1 O16 H35 CONECT O16 1 C35 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT HN3 1 N3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H23 1 C23 CONECT HO7 1 O7 CONECT HN4 1 N4 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H282 1 C28 CONECT HO10 1 O10 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN11 1 N1 CONECT H12 1 O12 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H15 1 O15 CONECT H35 1 C35 END HET MFN 99 HETNAM MFN N-[4,5,7-TRICARBOXYHEPTANOYL]-L-GAMMA-GLUTAMYL-N-{2-[4- HETNAM 2 MFN ({5-[(FORMYLAMINO)METHYL]-3-FURYL}METHOXY)PHENYL]ETHYL} HETNAM 3 MFN -D-GLUTAMINE FORMUL MFN C35 H44 N4 O16 RESIDUE MFP 60 CONECT C22 3 C21 C23 H22 CONECT C1 3 N2 N6 H1 CONECT C5 3 C4 N6 N19 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 N7 CONECT C11 3 C10 C12 C15 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 BR CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 H12 CONECT C17 2 C16 N18 CONECT C16 4 C17 N7 H161 H162 CONECT C13 3 C8 C12 H13 CONECT C15 4 C11 H151 H152 H153 CONECT C20 3 N19 C21 C25 CONECT N2 2 C1 C3 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 C16 CONECT BR 1 C9 CONECT N18 1 C17 CONECT N19 3 C5 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C24 O26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 2 C23 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 C29 O33 H28 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C29 C31 C32 CONECT C31 4 N30 H311 H312 H313 CONECT C32 4 N30 H321 H322 H323 CONECT O33 2 C28 H33 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H19 1 N19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 O33 END HET MFP 60 HETNAM MFP ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO HETNAM 2 MFP )-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO HETNAM 3 MFP )ACETONITRILE FORMUL MFP C24 H27 Br1 N6 O2 RESIDUE MFQ 60 CONECT C22 3 C21 C23 H22 CONECT C1 3 N2 N6 H1L CONECT C5 3 C4 N6 N19 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 N7 CONECT C11 3 C10 C12 C15 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 BR CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 H12 CONECT C17 2 C16 N18 CONECT C16 4 C17 N7 H161 H162 CONECT C13 3 C8 C12 H13 CONECT C15 4 C11 H151 H152 H153 CONECT C20 3 N19 C21 C25 CONECT N2 2 C1 C3 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 C16 CONECT BR 1 C9 CONECT N18 1 C17 CONECT N19 3 C5 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C24 O26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 2 C23 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 C29 O33 H28 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C29 C31 C32 CONECT C31 4 N30 H311 H312 H313 CONECT C32 4 N30 H321 H322 H323 CONECT O33 2 C28 H33 CONECT H22 1 C22 CONECT H1L 1 C1 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H19 1 N19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 O33 END HET MFQ 60 HETNAM MFQ ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3-(DIMETHYLAMINO HETNAM 2 MFQ )-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO HETNAM 3 MFQ )ACETONITRILE FORMUL MFQ C24 H27 Br1 N6 O2 RESIDUE MFR 29 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 N1 H3 CONECT C1 3 C2 C10 O1 CONECT C11 3 C14 N5 C9 CONECT N6 3 C12 HN6 HN6A CONECT C12 3 N6 N7 N5 CONECT N7 2 C12 C13 CONECT C13 3 N7 C14 H13 CONECT C14 3 C11 C13 H14 CONECT N5 2 C11 C12 CONECT C9 3 C11 C8 C10 CONECT C8 3 C9 N2 H8 CONECT N2 3 C8 C4 HN2 CONECT C10 3 C1 C9 C4 CONECT O1 2 C1 C15 CONECT C15 4 O1 H15 H15A H15B CONECT C4 3 N2 C10 N1 CONECT N1 2 C3 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET MFR 29 HETNAM MFR 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2- HETNAM 2 MFR amine FORMUL MFR C12 H11 N5 O1 RESIDUE MFS 84 CONECT C2 4 C3 O2 C1 H2 CONECT C3 4 C2 C4 O3 H3 CONECT O4 2 C7 C4 CONECT C7 4 O4 C8 O11 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C11 O12 H12 H12A CONECT C13 4 C14 H13 H13A H13B CONECT C14 3 C13 O2 O15 CONECT C16 3 O3 C17 O18 CONECT C5 4 C6 C4 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT C22 4 C23 H22 H22A H22B CONECT C23 3 C22 O24 O8 CONECT O24 1 C23 CONECT O8 2 C8 C23 CONECT O9 2 C9 C25 CONECT C25 3 O9 C26 O27 CONECT C26 4 C25 H26 H26A H26B CONECT O27 1 C25 CONECT O10 2 C10 C29 CONECT C29 3 O10 C28 O30 CONECT C28 4 C29 H28 H28A H28B CONECT O30 1 C29 CONECT O12 2 C12 C31 CONECT C31 3 O12 C32 O33 CONECT C32 4 C31 H32 H32A H32B CONECT O33 1 C31 CONECT O11 2 C7 C11 CONECT C4 4 C3 O4 C5 H4 CONECT O3 2 C3 C16 CONECT C17 4 C16 H17 H17A H17B CONECT O18 1 C16 CONECT O2 2 C2 C14 CONECT O15 1 C14 CONECT C1 4 C2 SAI O5 H1 CONECT SAI 4 C1 OAM OAE NAJ CONECT OAM 1 SAI CONECT OAE 1 SAI CONECT NAJ 3 SAI HNAJ HNAA CONECT O5 2 C5 C1 CONECT O6 2 C6 C19 CONECT C19 3 O6 C20 O21 CONECT C20 4 C19 H20 H20A H20B CONECT O21 1 C19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H4 1 C4 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H1 1 C1 CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET MFS 84 HETSYN MFS (2,3,4,6-Tetra-O-acetyl-D-galactopyranosyl)-(1->4)-1,2, HETSYN 2 MFS 3,6-tetra-O-acetyl-1-thio-D- glucopyranosylsulfonamide HETNAM MFS (1S)-2,3,6-tri-O-acetyl-1,5-anhydro-1-sulfamoyl-4-O-(2, HETNAM 2 MFS 3,4,6-tetra-O-acetyl-beta-D-galactopyranosyl)-D-glucito HETNAM 3 MFS l FORMUL MFS C26 H37 N1 O19 S1 RESIDUE MFT 39 CONECT P 4 O1P O2P O5' O8 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C21 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 2 P HO1P CONECT C2' 4 C1' C3' H2' H2'A CONECT C21 4 N3 H21 H21A H21B CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5M 4 C5 H5M H5MA H5MB CONECT H6 1 C6 CONECT H1' 1 C1' CONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT O8 1 P END HET MFT 39 HETNAM MFT 3-methylthymidine 5'-(dihydrogen phosphate) FORMUL MFT C11 H17 N2 O8 P1 RESIDUE MFU 26 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 CM CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT CM 4 O1 HM1 HM2 HM3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MFU 26 HETNAM MFU ALPHA-L-METHYL-FUCOSE FORMUL MFU C7 H14 O5 RESIDUE MFW 14 CONECT C1 4 C2 C5 H1 H2 CONECT O1 1 C4 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 3 O1 C3 C5 CONECT C5 4 C1 C4 H9 H10 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H9 1 C5 CONECT H10 1 C5 END HET MFW 14 HETNAM MFW cyclopentanone FORMUL MFW C5 H8 O1 RESIDUE MFX 53 CONECT F 1 C15 CONECT O01 2 C13 C CONECT O02 1 C19 CONECT O03 2 C20 HO03 CONECT O 1 C20 CONECT N01 3 C03 C04 C11 CONECT N02 3 C02 C10 HN02 CONECT N 3 C06 C12 C16 CONECT C01 4 C02 C03 C05 H01 CONECT C02 4 N02 C01 C04 H02 CONECT C03 4 N01 C01 H03 H03A CONECT C04 4 N01 C02 H04 H04A CONECT C05 4 C01 C07 H05 H05A CONECT C06 4 N C08 C09 H06 CONECT C07 4 C05 C10 H07 H07A CONECT C08 4 C06 C09 H08 H08A CONECT C09 4 C06 C08 H09 H09A CONECT C10 4 N02 C07 H10 H10A CONECT C11 3 N01 C13 C15 CONECT C12 3 N C13 C14 CONECT C13 3 O01 C11 C12 CONECT C14 3 C12 C17 C19 CONECT C15 3 F C11 C17 CONECT C16 3 N C18 H16 CONECT C17 3 C14 C15 H17 CONECT C18 3 C16 C19 C20 CONECT C19 3 O02 C14 C18 CONECT C20 3 O03 O C18 CONECT C 4 O01 H HA HB CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT HN02 1 N02 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HO03 1 O03 END HET MFX 53 HETSYN MFX moxifloxacin HETNAM MFX 1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro HETNAM 2 MFX -6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinol HETNAM 3 MFX ine-3-carboxylic acid FORMUL MFX C21 H24 F1 N3 O4 RESIDUE MFY 27 CONECT CAG 3 CAE CAN H1 CONECT CAE 3 CAG CAM H2 CONECT CAM 3 CAE CL CAF CONECT CL 1 CAM CONECT CAF 3 CAM CAH H3 CONECT CAH 3 CAF CAN H4 CONECT CAN 3 CAG CAH CAK CONECT CAK 4 CAN NAL H5 H6 CONECT NAL 3 CAK CAI H7 CONECT CAI 4 NAL CAJ H9 H10 CONECT CAJ 4 CAI SAO H11 H12 CONECT SAO 4 CAJ OAC OAB OAA CONECT OAC 1 SAO CONECT OAB 2 SAO H8 CONECT OAA 1 SAO CONECT H1 1 CAG CONECT H2 1 CAE CONECT H3 1 CAF CONECT H4 1 CAH CONECT H5 1 CAK CONECT H6 1 CAK CONECT H7 1 NAL CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAJ CONECT H12 1 CAJ CONECT H8 1 OAB END HET MFY 27 HETNAM MFY 2-[(4-chlorobenzyl)amino]ethanesulfonic acid FORMUL MFY C9 H12 Cl1 N1 O3 S1 RESIDUE MG 1 END HET MG 1 HETNAM MG MAGNESIUM ION FORMUL MG Mg1 2+ RESIDUE MG0 50 CONECT C18 3 C17 C14 H1 CONECT C17 3 C18 C16 H2 CONECT C16 3 C17 N4 N3 CONECT N4 3 C16 H3 H4 CONECT N3 2 C16 C15 CONECT C15 3 N3 C14 H5 CONECT C14 3 C18 C15 S1 CONECT S1 4 C14 O2 O3 N2 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N2 3 S1 C11 C12 CONECT C11 4 N2 C10 H6 H7 CONECT C10 4 C11 N1 H8 H9 CONECT C12 4 N2 C13 H10 H11 CONECT C13 4 C12 N1 H12 H13 CONECT N1 3 C10 C13 C5 CONECT C5 3 N1 C4 C6 CONECT C4 3 C5 C3 H14 CONECT C3 3 C4 C2 H15 CONECT C6 3 C5 C1 H16 CONECT C1 3 C6 C2 H17 CONECT C2 3 C3 C1 C7 CONECT C7 4 C2 C8 C9 O1 CONECT C8 4 C7 F6 F4 F5 CONECT F6 1 C8 CONECT F4 1 C8 CONECT F5 1 C8 CONECT C9 4 C7 F3 F1 F2 CONECT F3 1 C9 CONECT F1 1 C9 CONECT F2 1 C9 CONECT O1 2 C7 H18 CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 N4 CONECT H4 1 N4 CONECT H5 1 C15 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C4 CONECT H15 1 C3 CONECT H16 1 C6 CONECT H17 1 C1 CONECT H18 1 O1 END HET MG0 50 HETSYN MG0 AMG-5980 HETNAM MG0 2-(4-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}p HETNAM 2 MG0 henyl)-1,1,1,3,3,3-hexafluoropropan-2-ol FORMUL MG0 C18 H18 F6 N4 O3 S1 RESIDUE MG1 40 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 CM1 C2 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H21 1 N2 CONECT H22 1 N2 END HET MG1 40 HETNAM MG1 2'-DEOXY-1-METHYLGUANOSINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL MG1 C11 H16 N5 O7 P1 RESIDUE MG2 44 CONECT F22 1 C5 CONECT C5 4 F22 F20 F21 C3 CONECT F20 1 C5 CONECT F21 1 C5 CONECT C3 3 C5 C23 C4 CONECT C23 3 C3 C25 HA CONECT C25 3 C23 C26 HB CONECT C26 3 C25 C24 H23 CONECT C24 3 C26 C4 H24 CONECT C4 3 C3 C24 S1 CONECT S1 4 C4 O14 O15 C2 CONECT O14 1 S1 CONECT O15 1 S1 CONECT C2 4 S1 C16 C8 H25 CONECT C16 4 C2 N9 H26 H16 CONECT N9 3 C16 C10 H9 CONECT C10 4 N9 C8 C7 H10 CONECT C8 4 C2 C10 H81C H82C CONECT C7 3 C10 O19 N11 CONECT O19 1 C7 CONECT N11 3 C7 C6 H11 CONECT C6 4 N11 C18 C17 C12 CONECT C18 4 C6 C17 H181 H182 CONECT C17 4 C6 C18 H171 H172 CONECT C12 3 C6 N13 H12 CONECT N13 2 C12 H13 CONECT H23 1 C26 CONECT H24 1 C24 CONECT H25 1 C2 CONECT H26 1 C16 CONECT HA 1 C23 CONECT HB 1 C25 CONECT H16 1 C16 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H9 1 N9 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H13 1 N13 CONECT H12 1 C12 END HET MG2 44 HETNAM MG2 (2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluorom HETNAM 2 MG2 ethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide FORMUL MG2 C16 H18 F3 N3 O3 S1 RESIDUE MG5 53 CONECT O5 2 C1 C5 CONECT C1 4 O5 C2 O1A H1 CONECT C2 4 C1 O2A C3 H2 CONECT O2A 2 C2 C2B CONECT C2B 3 O2A O2C C2D CONECT O2C 1 C2B CONECT C2D 4 C2B C2E H2D H2DA CONECT C2E 4 C2D H2E H2EA H2EB CONECT C3 4 C2 O3A C4 H3 CONECT O3A 2 C3 C3B CONECT C3B 3 O3A O3C C3D CONECT O3C 1 C3B CONECT C3D 4 C3B C3E H3D H3DA CONECT C3E 4 C3D H3E H3EA H3EB CONECT C4 4 C3 O4A C5 H4 CONECT O4A 2 C4 C4B CONECT C4B 3 O4A O4C C4D CONECT O4C 1 C4B CONECT C4D 4 C4B C4E H4D H4DA CONECT C4E 4 C4D H4E H4EA H4EB CONECT C5 4 O5 C4 C5A H5 CONECT C5A 4 C5 O5B H5A H5AA CONECT O5B 2 C5A S5C CONECT S5C 4 O5B O5D O5E N5F CONECT O5D 1 S5C CONECT O5E 1 S5C CONECT N5F 3 S5C HN5F HN5A CONECT O1A 2 C1 HO1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H2E 1 C2E CONECT H2EA 1 C2E CONECT H2EB 1 C2E CONECT H3 1 C3 CONECT H3D 1 C3D CONECT H3DA 1 C3D CONECT H3E 1 C3E CONECT H3EA 1 C3E CONECT H3EB 1 C3E CONECT H4 1 C4 CONECT H4D 1 C4D CONECT H4DA 1 C4D CONECT H4E 1 C4E CONECT H4EA 1 C4E CONECT H4EB 1 C4E CONECT H5 1 C5 CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HN5F 1 N5F CONECT HN5A 1 N5F CONECT HO1A 1 O1A END HET MG5 53 HETNAM MG5 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-beta-D-glucopyranos HETNAM 2 MG5 e FORMUL MG5 C15 H25 N1 O11 S1 RESIDUE MG7 37 CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 C5 CN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT CN7 4 N7 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H71 1 CN7 CONECT H72 1 CN7 CONECT H73 1 CN7 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET MG7 37 HETNAM MG7 7-METHYLGUANOSINE FORMUL MG7 C11 H16 N5 O5 1+ RESIDUE MG8 53 CONECT C1 4 C2 H11A H12A H13A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 O8 N CONECT O8 1 C8 CONECT N 3 C8 C9 C15 CONECT C9 4 N C10 H91 H92 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO11 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 HO13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 N H151 H152 H153 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET MG8 53 HETSYN MG8 MEGA 8, N-(D-GLUCITYL)-N-METHYLOCTANAMIDE HETNAM MG8 N-OCTANOYL-N-METHYLGLUCAMINE FORMUL MG8 C15 H31 N1 O6 RESIDUE MG9 55 CONECT C13 3 C12 C9 H1 CONECT C12 3 C13 C11 H2 CONECT C11 3 C12 N4 N3 CONECT N4 3 C11 H3 H4 CONECT N3 2 C11 C10 CONECT C10 3 N3 C9 H5 CONECT C9 3 C13 C10 S1 CONECT S1 4 C9 O1 O2 N2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N2 3 S1 C3 C4 CONECT C3 4 N2 C2 H6 H7 CONECT C2 4 C3 C6 N1 H8 CONECT C6 2 C2 C7 CONECT C7 2 C6 C8 CONECT C8 4 C7 H9 H10 H11 CONECT C4 4 N2 C1 H12 H13 CONECT C1 4 C4 N1 H14 H15 CONECT N1 3 C2 C1 C5 CONECT C5 3 N1 C14 C18 CONECT C14 3 C5 C15 H16 CONECT C15 3 C14 C16 H17 CONECT C18 3 C5 C17 H18 CONECT C17 3 C18 C16 H19 CONECT C16 3 C15 C17 C19 CONECT C19 4 C16 C20 C21 O3 CONECT C20 4 C19 F6 F4 F5 CONECT F6 1 C20 CONECT F4 1 C20 CONECT F5 1 C20 CONECT C21 4 C19 F3 F1 F2 CONECT F3 1 C21 CONECT F1 1 C21 CONECT F2 1 C21 CONECT O3 2 C19 H20 CONECT H1 1 C13 CONECT H2 1 C12 CONECT H3 1 N4 CONECT H4 1 N4 CONECT H5 1 C10 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C2 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C18 CONECT H19 1 C17 CONECT H20 1 O3 END HET MG9 55 HETSYN MG9 AMG-3969 HETNAM MG9 2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1- HETNAM 2 MG9 yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropr HETNAM 3 MG9 opan-2-ol FORMUL MG9 C21 H20 F6 N4 O3 S1 RESIDUE MGA 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MGA 27 HETNAM MGA BETA-METHYL-D-GALACTOSIDE FORMUL MGA C7 H14 O6 RESIDUE MGB 25 CONECT N1 3 C3 H11 H12 CONECT N2 2 C3 H21 CONECT C3 3 N1 N2 N4 CONECT N4 3 C3 N5 H41 CONECT N5 2 N4 C6 CONECT C6 3 N5 C7 H61 CONECT C7 3 C6 C8 N9 CONECT C8 4 C7 H81 H82 H83 CONECT N9 2 C7 N10 CONECT N10 3 N9 C11 H101 CONECT C11 3 N10 N12 N13 CONECT N12 2 C11 H121 CONECT N13 3 C11 H131 H132 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 N2 CONECT H41 1 N4 CONECT H61 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H101 1 N10 CONECT H121 1 N12 CONECT H131 1 N13 CONECT H132 1 N13 END HET MGB 25 HETNAM MGB METHYLGLYOXAL BIS-(GUANYLHYDRAZONE) FORMUL MGB C5 H12 N8 RESIDUE MGC 33 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 CM CONECT CM 4 O1 HM1 HM2 HM3 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET MGC 33 HETNAM MGC ALPHA-METHYL-N-ACETYL-D-GALACTOSAMINE FORMUL MGC C9 H17 N1 O6 RESIDUE MGD 73 CONECT PB 4 O1B O2B O3B O5' CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PA CONECT O3A 2 PA C10 CONECT PA 4 O3B O3A O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PB C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 O3A C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 C23 CONECT C12 3 C11 S12 C13 CONECT S12 2 C12 H12 CONECT C13 3 C12 S13 C14 CONECT S13 2 C13 H13 CONECT C14 4 C13 N15 C23 H14 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 O17 N18 CONECT O17 1 C17 CONECT N18 3 C17 C19 H18 CONECT C19 3 N18 N19 N20 CONECT N19 3 C19 H191 H192 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 N22 CONECT N22 3 C21 C23 H22 CONECT C23 4 O11 C14 N22 H23 CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 S12 CONECT H13 1 S13 CONECT H14 1 C14 CONECT H15 1 N15 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H22 1 N22 CONECT H23 1 C23 END HET MGD 73 HETSYN MGD MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE HETNAM MGD 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-O HETNAM 2 MGD XA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEO HETNAM 3 MGD TIDE FORMUL MGD C20 H26 N10 O13 P2 S2 RESIDUE MGE 120 CONECT C1A 3 C2A O1A O1G CONECT C2A 4 C1A C3A H2A1 H2A2 CONECT C3A 4 C2A C4A H3A1 H3A2 CONECT C4A 4 C3A C5A H4A1 H4A2 CONECT C5A 4 C4A C6A H5A1 H5A2 CONECT C6A 4 C5A C7A H6A1 H6A2 CONECT C7A 4 C6A C8A H7A1 H7A2 CONECT C8A 4 C7A C9A H8A1 H8A2 CONECT C9A 4 C8A CAA H9A1 H9A2 CONECT CAA 4 C9A CBA H101 H102 CONECT CBA 4 CAA CCA H111 H112 CONECT CCA 4 CBA CDA H121 H122 CONECT CDA 4 CCA H131 H132 H133 CONECT O1A 1 C1A CONECT C1B 3 C2B O1B O2G CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B C7B H6B1 H6B2 CONECT C7B 4 C6B C8B H7B1 H7B2 CONECT C8B 4 C7B C9B H8B1 H8B2 CONECT C9B 4 C8B CAB H9B1 H9B2 CONECT CAB 4 C9B CBB H201 H202 CONECT CBB 4 CAB CCB H211 H212 CONECT CCB 4 CBB CDB H221 H222 CONECT CDB 4 CCB CEB H231 H232 CONECT CEB 4 CDB CFB H241 H242 CONECT CFB 4 CEB CGB H251 H252 CONECT CGB 4 CFB H261 H262 H263 CONECT O1B 1 C1B CONECT O1G 2 C1A C1G CONECT C1G 4 O1G C2G H1G1 H1G2 CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C1B C2G CONECT C3G 4 C2G O3G H3G1 H3G2 CONECT O3G 2 C3G C1D CONECT C1D 4 O3G C2D O6D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D H4 CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D H3 CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C4D H2 CONECT C5D 4 C4D C6D O6D H5D CONECT O5D 2 C6D H1 CONECT C6D 4 C5D O5D H6D1 H6D2 CONECT O6D 2 C1D C5D CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H101 1 CAA CONECT H102 1 CAA CONECT H111 1 CBA CONECT H112 1 CBA CONECT H121 1 CCA CONECT H122 1 CCA CONECT H131 1 CDA CONECT H132 1 CDA CONECT H133 1 CDA CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H201 1 CAB CONECT H202 1 CAB CONECT H211 1 CBB CONECT H212 1 CBB CONECT H221 1 CCB CONECT H222 1 CCB CONECT H231 1 CDB CONECT H232 1 CDB CONECT H241 1 CEB CONECT H242 1 CEB CONECT H251 1 CFB CONECT H252 1 CFB CONECT H261 1 CGB CONECT H262 1 CGB CONECT H263 1 CGB CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H2G 1 C2G CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H4 1 O2D CONECT H3D 1 C3D CONECT H3 1 O3D CONECT H4D 1 C4D CONECT H2 1 O4D CONECT H5D 1 C5D CONECT H1 1 O5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D END HET MGE 120 HETSYN MGE MONOGALACTOSYL-DIACYLGLYCEROL HETNAM MGE (1S)-2-(ALPHA-L-ALLOPYRANOSYLOXY)-1-[(TRIDECANOYLOXY)ME HETNAM 2 MGE THYL]ETHYL PALMITATE FORMUL MGE C38 H72 O10 RESIDUE MGF 4 CONECT F1 1 MG CONECT MG 3 F1 F2 F3 CONECT F2 1 MG CONECT F3 1 MG END HET MGF 4 HETNAM MGF TRIFLUOROMAGNESATE FORMUL MGF F3 Mg1 1- RESIDUE MGG 35 CONECT N 3 CA C3 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C3 3 N O3 C2 CONECT O3 1 C3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O12 O1 CONECT O12 1 C1 CONECT O1 2 C1 H1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 O1 CONECT HXT 1 OXT END HET MGG 35 HETSYN MGG D-ARGININE WITH 3-OXO-PROPIONIC ACID MODIFICATION HETNAM MGG 2-(2-CARBOXY-ACETYLAMINO)-5-GUANIDINO-PENTANOIC ACID FORMUL MGG C9 H17 N4 O5 1+ RESIDUE MGH 54 CONECT C01 4 O02 H101 H201 H301 CONECT O02 2 C01 C03 CONECT C03 3 O02 O04 C05 CONECT O04 1 C03 CONECT C05 4 C03 C06 N12 H05 CONECT C06 4 C05 C07 H106 H206 CONECT C07 3 C06 C08 N11 CONECT C08 3 C07 N09 H08 CONECT N09 3 C08 C10 HN09 CONECT C10 3 N09 N11 H10 CONECT N11 2 C07 C10 CONECT N12 3 C05 C13 HN12 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 4 C13 N16 H115 H215 CONECT N16 3 C15 C17 C21 CONECT C17 4 N16 C18 H117 H217 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 H24 CONECT O20 1 C18 CONECT C21 3 N16 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 H123 H223 CONECT C24 4 C23 C25 H124 H224 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H101 1 C01 CONECT H201 1 C01 CONECT H301 1 C01 CONECT H05 1 C05 CONECT H106 1 C06 CONECT H206 1 C06 CONECT H08 1 C08 CONECT HN09 1 N09 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H123 1 C23 CONECT H223 1 C23 CONECT H124 1 C24 CONECT H224 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H24 1 O19 END HET MGH 54 HETSYN MGH (S)-2-{2-[Carboxymethyl-(3-phenyl-propionyl)-amino]-ace HETSYN 2 MGH tylamino}-3-(3H-imidazol-4-yl)-propionic acid methyl es HETSYN 3 MGH ter HETNAM MGH methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D- HETNAM 2 MGH histidinate FORMUL MGH C20 H24 N4 O6 RESIDUE MGI 38 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 C9 CONECT C9 4 O1 H91 H92 H93 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 O3 C6 CONECT O3 2 C7 HO3 CONECT C6 3 C7 C5 H6 CONECT C3 3 C2 C8 C4 CONECT C8 4 C3 H81 H82 H83 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 O4 CONECT O4 2 C5 C10 CONECT C10 3 O4 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C11 3 C10 O5 C12 CONECT O5 2 C11 HO5 CONECT C12 3 C11 O6 C13 CONECT O6 2 C12 HO6 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 C16 CONECT C16 4 C14 H161 H162 H163 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H13 1 C13 CONECT HO6 1 O6 CONECT HO5 1 O5 END HET MGI 38 HETSYN MGI methyl-gerfelin HETNAM MGI methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-me HETNAM 2 MGI thylbenzoate FORMUL MGI C16 H16 O6 RESIDUE MGJ 56 CONECT C10 3 N09 N11 H10 CONECT N12 3 C13 C05 HN12 CONECT C13 3 N12 C15 O14 CONECT C15 4 C13 N16 H15 H15A CONECT C17 4 N16 C18 H17 H17A CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C26 4 N16 C27 H26 H26A CONECT O04 1 C03 CONECT C03 3 O04 N02 C05 CONECT N02 3 C03 C01 HN02 CONECT C01 4 N02 H01 H01A H01B CONECT C05 4 N12 C03 C06 H05 CONECT C06 4 C05 C07 H06 H06A CONECT C07 3 C06 C08 N11 CONECT C08 3 C07 N09 H08 CONECT N09 3 C10 C08 HN09 CONECT N11 2 C10 C07 CONECT O14 1 C13 CONECT N16 3 C15 C17 C26 CONECT C27 3 C26 O28 O29 CONECT O28 2 C27 H27 CONECT O29 1 C27 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C20 C18 H19 H19A CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 H25 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN02 1 N02 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H08 1 C08 CONECT HN09 1 N09 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 O28 END HET MGJ 56 HETSYN MGJ [{[(S)-2-(1H-Imidazol-4-yl)-1-methylcarbamoyl-ethylcarb HETSYN 2 MGJ amoyl]-methyl}-(3-phenyl-propyl)-amino]-acetic acid HETNAM MGJ N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-h HETNAM 2 MGJ istidinamide FORMUL MGJ C20 H27 N5 O4 RESIDUE MGK 55 CONECT C10 3 N11 N09 H10 CONECT N12 3 C13 C05 HN12 CONECT C13 3 N12 C15 O14 CONECT C15 4 C13 N16 H15 H15A CONECT C17 4 N16 C18 H17 H17A CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C25 C23 H24 CONECT C26 4 C27 N16 H26 H26A CONECT O29 2 C27 HO29 CONECT C27 3 C26 O29 O28 CONECT O28 1 C27 CONECT N16 3 C15 C17 C26 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C20 C18 H19 H19A CONECT C25 3 C20 C24 H25 CONECT C23 3 C22 C24 H23 CONECT O14 1 C13 CONECT C05 4 N12 C03 C06 H05 CONECT C03 3 C05 O04 O02 CONECT O04 1 C03 CONECT O02 2 C03 C01 CONECT C01 4 O02 H01 H01A H01B CONECT C06 4 C05 C07 H06 H06A CONECT C07 3 C06 N11 C08 CONECT N11 3 C10 C07 HN11 CONECT N09 2 C10 C08 CONECT C08 3 C07 N09 H08 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO29 1 O29 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H05 1 C05 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H08 1 C08 CONECT HN11 1 N11 END HET MGK 55 HETSYN MGK ((S)-2-{2-[Carboxymethyl-(3-phenyl-propyl)-amino]-acety HETSYN 2 MGK lamino}-3-(1H-imidazol-4-yl)-propionic acid methyl este HETSYN 3 MGK r HETNAM MGK methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-his HETNAM 2 MGK tidinate FORMUL MGK C20 H26 N4 O5 RESIDUE MGL 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MGL 27 HETNAM MGL O1-METHYL-GLUCOSE FORMUL MGL C7 H14 O6 RESIDUE MGM 66 CONECT C20 4 C18 H201 H202 H203 CONECT C19 4 C18 H191 H192 H193 CONECT C18 3 C20 C19 C17 CONECT C17 3 C18 C16 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C14 4 C13 H141 H142 H143 CONECT C13 3 C14 C15 C12 CONECT C15 4 C16 C13 H151 H152 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 HC91 HC92 CONECT C8 3 C9 C10 C7 CONECT C10 4 C8 H101 H102 H103 CONECT C7 3 C8 C6 HC7 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 N3 HC51 HC52 CONECT N3 3 C5 C4 C2 CONECT C4 4 N3 HC41 HC42 HC43 CONECT C2 4 N3 C1 HC21 HC22 CONECT C1 4 C2 O1 HC11 HC12 CONECT O1 2 C1 PA CONECT PA 4 O1 O1A O3A O2A CONECT O1A 2 PA H1AO CONECT O3A 2 PA PB CONECT O2A 1 PA CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1BO CONECT O2B 2 PB H2BO CONECT O3B 1 PB CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC7 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT H1AO 1 O1A CONECT H1BO 1 O1B CONECT H2BO 1 O2B END HET MGM 66 HETSYN MGM 3-AZAGERANYLGERANYL DIPHOSPHATE HETNAM MGM 2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL HETNAM 2 MGM -DIPHOSPHATE FORMUL MGM C19 H37 N1 O7 P2 RESIDUE MGN 23 CONECT N 3 CA H H2 CONECT CA 4 N CB1 CB2 C CONECT CB1 4 CA CG HB11 HB12 CONECT CB2 4 CA HB21 HB22 HB23 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HN21 HN22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN21 1 NE2 CONECT HN22 1 NE2 CONECT HXT 1 OXT END HET MGN 23 HETNAM MGN 2-METHYL-GLUTAMINE FORMUL MGN C6 H12 N2 O3 RESIDUE MGO 53 CONECT OAJ 2 PBE HAJ CONECT PBE 4 OAJ OAD OAI OAS CONECT OAD 2 PBE HAD CONECT OAI 1 PBE CONECT OAS 2 PBE PBG CONECT PBG 4 OAS OAL OAF OAT CONECT OAL 2 PBG HAL CONECT OAF 1 PBG CONECT OAT 2 PBG PBF CONECT PBF 4 OAT OAK OAE O5' CONECT OAK 2 PBF HAK CONECT OAE 1 PBF CONECT O5' 2 PBF C5' CONECT C5' 4 O5' C4' H51 H52 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3 CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2 CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' NBC H1 CONECT NBC 3 C1' CAN CAW CONECT CAN 3 NBC NBD HAN CONECT NBD 3 CAN CAA CAX CONECT CAA 4 NBD HAA1 HAA2 HAA3 CONECT CAX 3 NBD CAW CAV CONECT CAW 3 NBC CAX CAM CONECT CAM 3 CAW CAU HAM CONECT CAU 3 CAM NAB NAP CONECT NAB 3 CAU HAB1 HAB2 CONECT NAP 3 CAU CAV HAP CONECT CAV 3 CAX NAP OAC CONECT OAC 1 CAV CONECT HAJ 1 OAJ CONECT HAD 1 OAD CONECT HAL 1 OAL CONECT HAK 1 OAK CONECT H51 1 C5' CONECT H52 1 C5' CONECT H4 1 C4' CONECT H3 1 C3' CONECT H1 1 C1' CONECT HA 1 O3' CONECT H2 1 C2' CONECT HB 1 O2' CONECT HAN 1 CAN CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAP 1 NAP END HET MGO 53 HETNAM MGO [[(2R,3S,4R,5R)-5-(6-AMINO-3-METHYL-4-OXO-5H-IMIDAZO[4, HETNAM 2 MGO 5-C]PYRIDIN-1-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHOXY-HYD HETNAM 3 MGO ROXY-PHOSPHORYL] PHOSPHONO HYDROGEN PHOSPHATE FORMUL MGO C12 H20 N4 O14 P3 1+ RESIDUE MGP 52 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA H16 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT O5' 2 PA C5' CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H17 CONECT O2B 1 PB CONECT O3B 2 PB PC CONECT PC 4 O3B O1C O2C O3C CONECT O1C 2 PC H18 CONECT O2C 1 PC CONECT O3C 2 PC H19 CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 CM7 C5 CONECT CM7 4 N7 HM7 HM7A HM7B CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HM7 1 CM7 CONECT HM7A 1 CM7 CONECT HM7B 1 CM7 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H16 1 O1A CONECT H17 1 O1B CONECT H18 1 O1C CONECT H19 1 O3C END HET MGP 52 HETNAM MGP 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE FORMUL MGP C11 H19 N5 O14 P3 1+ RESIDUE MGQ 52 CONECT CAK 3 CAI CAU HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAL HAJ CONECT CAL 3 CAJ CAU HAL CONECT CAU 3 CAK CAL CAO CONECT CAO 4 CAU N7 HAO1 HAO2 CONECT N7 3 CAO C8 C5 CONECT C8 3 N7 N9 H8 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PBE CONECT PBE 4 O5' OP2 OP3 OP1 CONECT OP2 2 PBE HOP2 CONECT OP3 2 PBE HOP3 CONECT OP1 1 PBE CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET MGQ 52 HETNAM MGQ 7-BENZYL GUANINE MONOPHOSPHATE FORMUL MGQ C17 H21 N5 O8 P1 1+ RESIDUE MGR 50 CONECT C1 3 C2 C8 C14 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C2 C6 H71 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT C14 3 C1 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 N3 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C22 4 N2 H221 H222 H223 CONECT C23 4 N2 H231 H232 H233 CONECT C24 4 N3 H241 H242 H243 CONECT C25 4 N3 H251 H252 H253 CONECT N2 3 C11 C22 C23 CONECT N3 3 C17 C24 C25 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET MGR 50 HETNAM MGR MALACHITE GREEN FORMUL MGR C23 H25 N2 1+ RESIDUE MGS 43 CONECT C1 4 O1 C2 O5 HC1 CONECT O1 2 C1 C7 CONECT C7 4 O1 HC71 HC72 HC73 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 C8 CONECT C8 4 O2 HC81 HC82 HC83 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C5 HC4 CONECT N4 3 C4 C9 HN4 CONECT C9 3 N4 O9 C10 CONECT O9 1 C9 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT C12 4 O12 C11 H121 H122 CONECT O12 2 C12 HO12 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 O10 HC10 CONECT O10 2 C10 HO10 CONECT HC1 1 C1 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC2 1 C2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HN4 1 N4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO12 1 O12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC10 1 C10 CONECT HO10 1 O10 END HET MGS 43 HETNAM MGS 1,2-O-DIMETHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOXY HETNAM 2 MGS -ALPHA-D-MANNOPYRANOSIDE FORMUL MGS C12 H23 N1 O7 RESIDUE MGT 53 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 4 N9 N7 H81 H82 CONECT N7 3 C8 CM7 C5 CONECT CM7 4 N7 HM71 HM72 HM73 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H81 1 C8 CONECT H82 1 C8 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET MGT 53 HETNAM MGT 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE FORMUL MGT C11 H20 N5 O14 P3 RESIDUE MGU 77 CONECT C1 4 C2 O5 O1 HC1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 C8 CONECT C8 4 O2 HC81 HC82 HC83 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C5 HC4 CONECT N4 3 C4 C9 HN4 CONECT C9 3 N4 O9 C10 CONECT O9 1 C9 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT C12 4 O12 C11 H121 H122 CONECT O12 2 C12 HO12 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 O10 HC10 CONECT O10 2 C10 HO10 CONECT C21 4 C22 O21 O25 HC21 CONECT O1 2 C1 C22 CONECT C27 4 O21 H271 H272 H273 CONECT C22 4 C21 O1 C23 HC22 CONECT O21 2 C21 C27 CONECT C23 4 C22 O23 C24 HC23 CONECT O23 2 C23 HO23 CONECT C24 4 C23 N24 C25 HC24 CONECT N24 3 C24 C29 HN24 CONECT C29 3 N24 O29 C30 CONECT O29 1 C29 CONECT C25 4 C24 O25 C26 HC25 CONECT O25 2 C21 C25 CONECT C26 4 C25 H261 H262 H263 CONECT C32 4 O32 C31 H321 H322 CONECT O32 2 C32 HO32 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 C29 C31 O30 HC30 CONECT O30 2 C30 HO30 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HN4 1 N4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO12 1 O12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC10 1 C10 CONECT HO10 1 O10 CONECT HC21 1 C21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT HO23 1 O23 CONECT HC24 1 C24 CONECT HN24 1 N24 CONECT HC25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HO32 1 O32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HC30 1 C30 CONECT HO30 1 O30 END HET MGU 77 HETNAM MGU 2-O-[2-O-METHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOX HETNAM 2 MGU Y-]-ALPHA-D-MANNOPYRANOSYL-[1-O-METHYL-4-[2,4-DIHYDROXY HETNAM 3 MGU -BUTYRAMIDO]-4,6-DIDEOXY]-ALPHA-D-MANNOPYRANOSE FORMUL MGU C22 H40 N2 O13 RESIDUE MGV 52 CONECT CAK 3 CAI CAV HAK CONECT CAI 3 CAK CAU HAI CONECT CAU 3 CAI FAH CAJ CONECT FAH 1 CAU CONECT CAJ 3 CAU CAL HAJ CONECT CAL 3 CAJ CAV HAL CONECT CAV 3 CAK CAL CAO CONECT CAO 4 CAV N7 HAO1 HAO2 CONECT N7 3 CAO C8 C5 CONECT C8 3 N7 N9 H8 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' OP3 OP2 OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 END HET MGV 52 HETNAM MGV P-FLUORO-7-BENZYL GUANINE MONOPHOSPHATE FORMUL MGV C17 H20 F1 N5 O8 P1 1+ RESIDUE MGW 52 CONECT C10 3 N09 N11 H10 CONECT N12 3 C13 C05 HN12 CONECT C13 3 N12 C15 O14 CONECT C15 4 C13 N16 H115 H215 CONECT C17 4 N16 C18 H117 H217 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C19 C23 H24 CONECT C26 3 C25 O27 O28 CONECT O04 1 C03 CONECT C03 3 O04 O02 C05 CONECT O02 2 C03 C01 CONECT C01 4 O02 H101 H201 H301 CONECT C05 4 N12 C03 C06 H05 CONECT C06 4 C05 C07 H106 H206 CONECT C07 3 C06 C08 N11 CONECT C08 3 C07 N09 H08 CONECT N09 2 C10 C08 CONECT N11 3 C10 C07 HN11 CONECT O14 1 C13 CONECT N16 3 C15 C17 C25 CONECT C25 4 C26 N16 H125 H225 CONECT O27 2 C26 H25 CONECT O28 1 C26 CONECT C18 4 C17 C19 H118 H218 CONECT C19 3 C20 C24 C18 CONECT C23 3 C22 C24 H23 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H101 1 C01 CONECT H201 1 C01 CONECT H301 1 C01 CONECT H05 1 C05 CONECT H106 1 C06 CONECT H206 1 C06 CONECT H08 1 C08 CONECT HN11 1 N11 CONECT H125 1 C25 CONECT H225 1 C25 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H23 1 C23 CONECT H25 1 O27 END HET MGW 52 HETSYN MGW ( (S)-2-[2-(Carboxymethyl-phenethyl-amino)-acetylamino] HETSYN 2 MGW -3-(1H-imidazol-4-yl)-propionic acid methyl ester HETNAM MGW methyl N-(carboxymethyl)-N-(2-phenylethyl)glycyl-L-hist HETNAM 2 MGW idinate FORMUL MGW C19 H24 N4 O5 RESIDUE MGX 12 CONECT CD 4 NE HD1 HD2 HD3 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HNH2 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HNE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HNH2 1 NH2 END HET MGX 12 HETNAM MGX 1-METHYLGUANIDINE FORMUL MGX C2 H7 N3 RESIDUE MGY 13 CONECT N 3 CA CN HN CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CN 4 N HN1 HN2 HN3 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HXT 1 OXT CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN END HET MGY 13 HETNAM MGY N-METHYLGLYCINE FORMUL MGY C3 H7 N1 O2 RESIDUE MGZ 32 CONECT C2 3 C3 CL1 C5 CONECT C3 3 C2 C4 H1 CONECT CL1 1 C2 CONECT C4 3 C3 C7 H2 CONECT C5 3 C2 C6 H3 CONECT C6 3 C5 C7 H4 CONECT C7 3 C4 C6 C8 CONECT C8 4 C7 C9 O12 H5 CONECT C9 3 C8 O11 O10 CONECT O12 2 C8 C13 CONECT O11 2 C9 H6 CONECT O10 1 C9 CONECT C13 3 O12 C16 C14 CONECT C16 3 C13 C17 H7 CONECT C14 3 C13 C15 H8 CONECT C17 3 C16 C18 H9 CONECT C15 3 C14 C18 C19 CONECT C18 3 C17 C15 H10 CONECT C19 4 C15 F20 F21 F22 CONECT F20 1 C19 CONECT F21 1 C19 CONECT F22 1 C19 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 O11 CONECT H7 1 C16 CONECT H8 1 C14 CONECT H9 1 C17 CONECT H10 1 C18 END HET MGZ 32 HETSYN MGZ Metaglidasen HETNAM MGZ (2R)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethano HETNAM 2 MGZ ic acid FORMUL MGZ C15 H10 Cl1 F3 O3 RESIDUE MH0 79 CONECT CHA 3 C1A C4D H1 CONECT CHB 3 C4A C1B H2 CONECT CHC 3 C4B C1C H3 CONECT CHD 3 C4C C1D H4 CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB C3A NA CONECT CMA 4 C3A H5 H6 H7 CONECT CAA 4 C2A CBA H8 H9 CONECT CBA 4 CAA CGA H10 H11 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H12 CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC C3B NB CONECT CMB 4 C2B H13 H14 H15 CONECT CAB 4 C3B CBB H16 H17 CONECT CBB 4 CAB H18 H19 H20 CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD C3C NC CONECT CMC 4 C2C H21 H22 H23 CONECT CAC 4 C3C CBC H24 H25 CONECT CBC 4 CAC H26 H27 H28 CONECT C1D 3 CHD C2D ND CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA C3D ND CONECT CMD 4 C2D H29 H30 H31 CONECT CAD 4 C3D CBD H32 H33 CONECT CBD 4 CAD CGD H34 H35 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H36 CONECT O2D 1 CGD CONECT NA 3 C1A C4A FE CONECT NB 3 C1B C4B FE CONECT NC 3 C1C C4C FE CONECT ND 3 C1D C4D FE CONECT FE 4 NA NB NC ND CONECT H1 1 CHA CONECT H2 1 CHB CONECT H3 1 CHC CONECT H4 1 CHD CONECT H5 1 CMA CONECT H6 1 CMA CONECT H7 1 CMA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CBA CONECT H11 1 CBA CONECT H12 1 O2A CONECT H13 1 CMB CONECT H14 1 CMB CONECT H15 1 CMB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CBB CONECT H19 1 CBB CONECT H20 1 CBB CONECT H21 1 CMC CONECT H22 1 CMC CONECT H23 1 CMC CONECT H24 1 CAC CONECT H25 1 CAC CONECT H26 1 CBC CONECT H27 1 CBC CONECT H28 1 CBC CONECT H29 1 CMD CONECT H30 1 CMD CONECT H31 1 CMD CONECT H32 1 CAD CONECT H33 1 CAD CONECT H34 1 CBD CONECT H35 1 CBD CONECT H36 1 O1D END HET MH0 79 HETNAM MH0 Mesoheme FORMUL MH0 C34 H36 Fe1 N4 O4 RESIDUE MH1 23 CONECT N 3 CA HN HNA CONECT C2 4 NE2 H2 H2A H2B CONECT C 3 CA O OXT CONECT NE2 3 C2 CD2 CE1 CONECT CD2 3 NE2 CG HD2 CONECT CE1 3 NE2 ND1 HE1 CONECT ND1 2 CE1 CG CONECT CG 3 CD2 ND1 CB CONECT CB 4 CG CA HB HBA CONECT CA 4 N C CB HA CONECT O 1 C CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT OXT 2 C HXT CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HXT 1 OXT END HET MH1 23 HETNAM MH1 1-methyl-L-histidine FORMUL MH1 C7 H11 N3 O2 RESIDUE MH2 3 CONECT MN 1 O1 CONECT O1 2 MN H2 CONECT H2 1 O1 END HET MH2 3 HETSYN MH2 [MN(OH)]+ HETNAM MH2 MANGANESE ION, 1 HYDROXYL COORDINATED FORMUL MH2 H1 Mn1 O1 2+ RESIDUE MH3 3 CONECT MN 1 O1 CONECT O1 2 MN H2 CONECT H2 1 O1 END HET MH3 3 HETSYN MH3 [MN(OH)]2+ HETNAM MH3 MANGANESE ION, 1 HYDROXYL COORDINATED FORMUL MH3 H1 Mn1 O1 3+ RESIDUE MH4 72 CONECT O23 1 C21 CONECT C21 3 O23 N22 C20 CONECT N22 3 C21 C32 H22 CONECT C32 4 N22 C33 H321 H322 CONECT C33 3 C32 C38 C34 CONECT C38 3 C33 C37 H38 CONECT C37 3 C38 N36 H37 CONECT N36 2 C37 C35 CONECT C35 3 N36 C39 C34 CONECT C39 4 C35 H391 H392 H393 CONECT C34 3 C33 C35 H34 CONECT C20 3 C21 C16 N19 CONECT C16 3 C20 C8 C17 CONECT C8 4 C16 C9 H81C H82C CONECT N19 2 C20 N18 CONECT N18 3 N19 C24 C17 CONECT C24 4 N18 H241 H242 H243 CONECT C17 3 C16 N18 C10 CONECT C10 3 C17 N15 C11 CONECT N15 2 C10 C14 CONECT C14 3 N15 N13 N1 CONECT N13 2 C14 C12 CONECT C12 3 N13 C11 H12 CONECT C11 3 C10 C12 C9 CONECT C9 4 C8 C11 H91C H92C CONECT N1 3 C14 C2 H1 CONECT C2 3 N1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 N25 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N25 3 C5 C30 C26 CONECT C30 4 N25 C29 H301 H302 CONECT C29 4 C30 N28 H291 H292 CONECT N28 3 C29 C31 C27 CONECT C31 4 N28 H311 H312 H313 CONECT C27 4 N28 C26 H271 H272 CONECT C26 4 N25 C27 H261 H262 CONECT H22 1 N22 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H38 1 C38 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H1 1 N1 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H271 1 C27 CONECT H272 1 C27 END HET MH4 72 HETNAM MH4 1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-N- HETNAM 2 MH4 [(2-METHYLPYRIDIN-4-YL)METHYL]-4,5-DIHYDRO-1H-PYRAZOLO[ HETNAM 3 MH4 4,3-H]QUINAZOLINE-3-CARBOXAMIDE FORMUL MH4 C29 H33 N9 O1 RESIDUE MH6 12 CONECT N 2 CA H CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HG 1 OG END HET MH6 12 HETNAM MH6 3-hydroxy-2-iminopropanoic acid FORMUL MH6 C3 H5 N1 O3 RESIDUE MH7 62 CONECT C01 4 C02 H012 H011 H013 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 N05 H041 H042 CONECT N05 3 C04 C06 H051 CONECT C06 3 N05 N07 N27 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 H081 CONECT C09 3 C08 C10 C18 CONECT C10 3 C09 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 C14 CONECT C13 4 N12 H133 H131 H132 CONECT C14 4 N12 C15 H141 H142 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 H172 H173 H171 CONECT C18 3 C09 N19 N27 CONECT N19 3 C18 C20 H191 CONECT C20 4 N19 C21 C26 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 O24 C25 H231 CONECT O24 2 C23 H241 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C20 C25 H261 H262 CONECT N27 2 C06 C18 CONECT H012 1 C01 CONECT H011 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 N05 CONECT H081 1 C08 CONECT H133 1 C13 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H171 1 C17 CONECT H191 1 N19 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H241 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET MH7 62 HETNAM MH7 N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)am HETNAM 2 MH7 ino]-N-methylpyrimidine-5-carboxamide FORMUL MH7 C20 H35 N5 O2 RESIDUE MH9 34 CONECT C 3 O C1 OXT CONECT O 1 C CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HXT 1 OXT END HET MH9 34 HETNAM MH9 (2E,4E)-DODECA-2,4-DIENOIC ACID FORMUL MH9 C12 H20 O2 RESIDUE MHA 23 CONECT N1 3 C1 C3 C5 CONECT C1 4 N1 C2 HC11 HC12 CONECT C2 3 C1 O1 O2 CONECT O1 2 C2 HO1 CONECT O2 1 C2 CONECT C3 4 N1 C4 HC31 HC32 CONECT C4 3 C3 O3 O4 CONECT O3 2 C4 HO3 CONECT O4 1 C4 CONECT C5 4 N1 C6 HC51 HC52 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT N2 3 C6 HN21 HN22 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HO1 1 O1 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HO3 1 O3 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET MHA 23 HETSYN MHA N-(2-ACETAMIDO)IMINODIACETIC ACID HETNAM MHA (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID FORMUL MHA C6 H10 N2 O5 RESIDUE MHB 31 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' CM3 CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 O OXT CONECT CM3 4 C3' HM31 HM32 HM33 CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O4' 2 C4' HO4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET MHB 31 HETNAM MHB 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID FORMUL MHB C14 H12 N2 O3 RESIDUE MHC 34 CONECT S1 2 C2 H1 CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 C11 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 N12 CONECT C11 4 N6 C10 H111 H112 CONECT N12 3 C10 C13 H12 CONECT C14 3 C9 C13 C18 CONECT C13 3 N12 C14 C15 CONECT C15 3 C13 C16 H15 CONECT C18 3 C14 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT H1 1 S1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 END HET MHC 34 HETNAM MHC 3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-PROPA HETNAM 2 MHC N-1-ONE FORMUL MHC C14 H16 N2 O1 S1 RESIDUE MHD 20 CONECT C10 4 N3 H1 H2 H3 CONECT N3 3 C10 C2 C4 CONECT C2 3 N3 C1 H4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C1 CONECT C1 3 C2 C9 O1 CONECT O1 2 C1 H9 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 O1 END HET MHD 20 HETNAM MHD 1-methyl-1H-indol-3-ol FORMUL MHD C9 H9 N1 O1 RESIDUE MHE 25 CONECT C1 3 O1 C2 O12 CONECT O1 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C7 C8 CONECT C6 4 C5 H6 H6A H6B CONECT C7 4 C5 H7 H7A H7B CONECT C8 4 C5 H8 H8A H8B CONECT O12 2 C1 HO12 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO12 1 O12 END HET MHE 25 HETNAM MHE 5,5-dimethyl-2-oxohexanoic acid FORMUL MHE C8 H14 O3 RESIDUE MHF 56 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C11 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A H8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C11 C15 CONECT C11 4 N5 N10 H111 H112 CONECT C12 3 C13 C17 C CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N10 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C 3 C12 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET MHF 56 HETNAM MHF 5,10-METHENYL-6,7,8-TRIHYDROFOLIC ACID FORMUL MHF C20 H23 N7 O6 RESIDUE MHH 28 CONECT C1 4 C2 P H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C7 4 O1 H7 H7A H7B CONECT P 4 C1 O1 O2 O3 CONECT O1 2 C7 P CONECT O2 2 P HO2 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 H6 H6A H6B CONECT O3 1 P CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET MHH 28 HETNAM MHH methyl hydrogen (R)-hexylphosphonate FORMUL MHH C7 H17 O3 P1 RESIDUE MHI 53 CONECT C1 4 C2 H11C H12C H13C CONECT N1 3 C2 H11N H12N CONECT O1 1 C3 CONECT C2 4 C1 N1 C3 H2 CONECT N2 3 C3 C4 HA CONECT O2 1 C5 CONECT C3 3 O1 C2 N2 CONECT N3 3 C8 C9 H3 CONECT O3 2 C5 HB CONECT C4 4 N2 C5 C6 H4 CONECT N4 3 C14 H41N H42N CONECT O4 1 C8 CONECT C5 3 O2 O3 C4 CONECT O5 1 C10 CONECT C6 4 C4 C7 H61C H62C CONECT O6 2 C10 H6 CONECT C7 4 C6 C8 H71C H72C CONECT O7 1 C15 CONECT C8 3 N3 O4 C7 CONECT O8 2 C15 H8 CONECT C9 4 N3 C10 C11 H9 CONECT C10 3 O5 O6 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C15 3 O7 O8 C14 CONECT C14 4 N4 C13 C15 H14 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT HA 1 N2 CONECT H4 1 C4 CONECT H3 1 N3 CONECT H9 1 C9 CONECT HB 1 O3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT H14 1 C14 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H6 1 O6 CONECT H8 1 O8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET MHI 53 HETNAM MHI L-ALA-GAMMA-D-GLU-MESO-DIAMINOPIMELIC ACID FORMUL MHI C15 H26 N4 O8 RESIDUE MHL 26 CONECT N 3 CA CN H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 OD3 CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CN 4 N HN1 HN2 HN3 CONECT OD3 2 CG HD3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HD3 1 OD3 END HET MHL 26 HETNAM MHL N-METHYL-4-HYDROXY-LEUCINE FORMUL MHL C7 H15 N1 O3 RESIDUE MHM 75 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA HMA2 HMA3 CONECT CBA 4 CAA CGA HBA HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA HO1A CONECT O2A 1 CGA CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB HBB2 CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC HBC2 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD HAD2 CONECT CBD 4 CAD CGD HBD HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD HO2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA 1 CAA CONECT HAA2 1 CAA CONECT HMA 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA 1 CBA CONECT HBA2 1 CBA CONECT HO1A 1 O1A CONECT HMB 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB 1 CBB CONECT HBB2 1 CBB CONECT HMC 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC 1 CBC CONECT HBC2 1 CBC CONECT HMD 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD 1 CAD CONECT HAD2 1 CAD CONECT HBD 1 CBD CONECT HBD2 1 CBD CONECT HO2D 1 O2D END HET MHM 75 HETSYN MHM MESOHEME HETNAM MHM [7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2, HETNAM 2 MHM 18-DIPORPANOTO-(2)-N21,N22,N23,N24,]IRON FORMUL MHM C34 H32 Fe1 N4 O4 2+ RESIDUE MHN 27 CONECT O1 2 C8 HO1 CONECT C8 4 O1 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C2 H41 H42 CONECT C2 4 C4 C1 C3 H2 CONECT C1 4 C2 H11 H12 H13 CONECT C3 4 C2 H31 H32 H33 CONECT HO1 1 O1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET MHN 27 HETSYN MHN METHYL HEPTANOL HETNAM MHN 6-METHYLHEPTAN-1-OL FORMUL MHN C8 H18 O1 RESIDUE MHO 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 3 CG CE OD1 CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 SD CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET MHO 21 HETNAM MHO S-OXYMETHIONINE FORMUL MHO C5 H11 N1 O3 S1 RESIDUE MHR 35 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 N1 H3 CONECT C1 3 C2 C10 O1 CONECT C11 3 C14 N5 C9 CONECT N6 3 C12 HN6 HN6A CONECT C12 3 N6 N7 N5 CONECT N7 2 C12 C13 CONECT C13 3 N7 C14 H13 CONECT C14 3 C11 C13 H14 CONECT N5 2 C11 C12 CONECT C9 3 C11 C8 C10 CONECT C8 3 C9 N2 H8 CONECT N2 3 C8 C4 HN2 CONECT C4 3 N2 N1 C10 CONECT N1 2 C3 C4 CONECT C10 3 C1 C9 C4 CONECT O1 2 C1 C15 CONECT C15 4 O1 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 H17 H17A H17B CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET MHR 35 HETNAM MHR 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2- HETNAM 2 MHR amine FORMUL MHR C14 H15 N5 O1 RESIDUE MHS 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 CM CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT CM 4 ND1 HM1 HM2 HM3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT END HET MHS 23 HETNAM MHS N1-METHYLATED HISTIDINE FORMUL MHS C7 H11 N3 O2 RESIDUE MHT 25 CONECT N1 3 C2 C6 C7 CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 S3 C4 H3 CONECT S3 2 C3 CM CONECT C4 4 C3 C5 C8 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N1 C5 H6 H6A CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C4 C7 H8 H8A CONECT CM 4 S3 HM HMA HMB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM END HET MHT 25 HETNAM MHT (3S)-3-(methylsulfanyl)-1-azabicyclo[2.2.2]octane FORMUL MHT C8 H15 N1 S1 RESIDUE MHU 34 CONECT N 3 CA CM H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 NZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT NZ 3 CZ CZ1 CZ2 CONECT CZ1 4 NZ H11 H12 H13 CONECT CZ2 4 NZ H21 H22 H23 CONECT CM 4 N HM1 HM2 HM3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT H11 1 CZ1 CONECT H12 1 CZ1 CONECT H13 1 CZ1 CONECT H21 1 CZ2 CONECT H22 1 CZ2 CONECT H23 1 CZ2 END HET MHU 34 HETNAM MHU 4-N,N-(DIMETHYLAMINO)-L-PHENYLALANINE FORMUL MHU C12 H18 N2 O2 RESIDUE MHV 19 CONECT N 3 CA CE H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 CD2 CONECT OD1 1 CG CONECT CD2 4 CG CE HD1 HD2 CONECT CE 4 N CD2 HE1 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HE1 1 CE CONECT HE2 1 CE CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD2 CONECT HD2 1 CD2 END HET MHV 19 HETNAM MHV 4-OXO-L-PIPECOLIC ACID FORMUL MHV C6 H9 N1 O3 RESIDUE MHW 15 CONECT N 2 CA CE CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 3 CA OG1 CG2 CONECT OG1 2 CB HG1 CONECT CG2 3 CB CD HG2 CONECT CD 3 CG2 CE HD CONECT CE 3 N CD HE CONECT OXT 2 C HXT CONECT HE 1 CE CONECT HXT 1 OXT CONECT HG1 1 OG1 CONECT HG2 1 CG2 CONECT HD 1 CD END HET MHW 15 HETNAM MHW 3-HYDROXYPICOLINIC ACID FORMUL MHW C6 H5 N1 O3 RESIDUE MHZ 49 CONECT N 3 NA HN1 HN2 CONECT NA 3 N CB HNA1 CONECT CB 4 NA CC HB1 HB2 CONECT CC 4 CB CG HCC1 HCC2 CONECT CG 4 CC ND HG1 HG2 CONECT ND 3 CG CE C5' CONECT CE 4 ND HE1 HE2 HE3 CONECT C5' 4 ND C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HN1 1 N CONECT HN2 1 N CONECT HNA1 1 NA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET MHZ 49 HETNAM MHZ 5'-DEOXY-5'-[(3-HYDRAZINOPROPYL)METHYLAMINO]ADENOSINE FORMUL MHZ C14 H24 N8 O3 RESIDUE MI0 40 CONECT F1 1 C10 CONECT F2 1 C10 CONECT N1 3 C1 H1 H22 CONECT N2 3 C11 C12 H21 CONECT O1 2 C9 H2 CONECT O2 1 C11 CONECT C1 4 N1 C2 C9 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 C5 H6 CONECT C4 4 C3 C6 H7 H8 CONECT C5 4 C3 C7 H9 H10 CONECT C6 4 C4 C8 H11 H12 CONECT C7 4 C5 C8 H13 H14 CONECT C8 4 C6 C7 H15 H16 CONECT C9 4 O1 C1 C10 H17 CONECT C10 4 F1 F2 C9 C11 CONECT C11 3 N2 O2 C10 CONECT C12 4 N2 H18 H19 H20 CONECT H1 1 N1 CONECT H2 1 O1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 N2 CONECT H22 1 N1 END HET MI0 40 HETNAM MI0 (3R,4S)-4-azanyl-5-cyclohexyl-2,2-difluoro-3-hydroxy-N- HETNAM 2 MI0 methyl-pentanamide FORMUL MI0 C12 H22 F2 N2 O2 RESIDUE MI1 43 CONECT C1 4 C2 C6 N8 H1 CONECT C2 4 C1 N3 H2 H2A CONECT C4 4 C5 N3 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 C7 H6 CONECT N3 3 C2 C4 C20 CONECT O21 1 C20 CONECT C20 3 N3 O21 C22 CONECT C22 4 C20 C23 H22 H22A CONECT C23 2 C22 N24 CONECT N24 1 C23 CONECT C7 4 C6 H7 H7A H7B CONECT N8 3 C1 C9 C10 CONECT C9 4 N8 H9 H9A H9B CONECT C10 3 N8 C15 N19 CONECT C15 3 C10 C16 C14 CONECT C16 3 C15 C11 H16 CONECT C11 3 C16 N12 H11 CONECT N12 3 C11 C14 HN12 CONECT C14 3 C15 N12 N17 CONECT N17 2 C14 C18 CONECT C18 3 N17 N19 H18 CONECT N19 2 C10 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H18 1 C18 CONECT HN12 1 N12 END HET MI1 43 HETSYN MI1 CP-690,550 HETNAM MI1 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidi HETNAM 2 MI1 n-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile FORMUL MI1 C16 H20 N6 O1 RESIDUE MI2 34 CONECT C1 3 C2 C5 C16 CONECT C2 3 C1 N3 C13 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 C6 CONECT C5 3 C1 C4 H5 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 4 C11 H121 H122 H123 CONECT C13 3 C2 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C1 C15 H16 CONECT C17 3 C15 N18 N19 CONECT N18 2 C17 HN18 CONECT N19 3 C17 H191 H192 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 END HET MI2 34 HETNAM MI2 2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE FORMUL MI2 C16 H15 N3 RESIDUE MI3 63 CONECT CA7 4 NA1 HA7 HA7A HA7B CONECT NA1 3 CA7 CA6 HNA1 CONECT CA6 3 NA1 CA5 CA1 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA3 CA1 HA2 CONECT CA1 3 CA6 CA2 CA CONECT CA 3 CA1 OA O3' CONECT OA 1 CA CONECT O3' 2 CA C3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PA CONECT PA 4 O5' O3A O2A O1A CONECT O3A 2 PA HO3A CONECT O2A 1 PA CONECT O1A 2 PA PB CONECT PB 4 O1A O3B O2B O1B CONECT O3B 2 PB HO3B CONECT O2B 1 PB CONECT O1B 2 PB PG CONECT PG 4 O1B O3G O1G O2G CONECT O3G 2 PG HO3G CONECT O1G 2 PG HO1G CONECT O2G 1 PG CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HA7 1 CA7 CONECT HA7A 1 CA7 CONECT HA7B 1 CA7 CONECT HNA1 1 NA1 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HA2 1 CA2 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HO3A 1 O3A CONECT HO3B 1 O3B CONECT HO3G 1 O3G CONECT HO1G 1 O1G END HET MI3 63 HETNAM MI3 3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetra HETNAM 2 MI3 hydrogen triphosphate) FORMUL MI3 C18 H22 N5 O15 P3 RESIDUE MI4 93 CONECT C16 4 C15 C17 H16 H16A CONECT C21 4 C20 H21 H21A H21B CONECT C34 4 C33 C29 H34 H34A CONECT C15 4 C16 C14 H15 H15A CONECT C13 4 C14 C12 C18 C17 CONECT C28 3 C2 H28 H28A CONECT C37 4 C35 C29 H37 H37A CONECT C14 4 C15 C13 C8 H14 CONECT C33 4 C34 C32 C38 H33 CONECT C35 4 C37 C36 C38 H35 CONECT C30 4 C31 C29 H30 H30A CONECT C8 3 C14 C7 C9 CONECT C12 4 C13 C11 H12 H12A CONECT C18 4 C13 H18 H18A H18B CONECT C31 4 C30 C32 C36 H31 CONECT C11 4 C12 C9 H11 H11A CONECT C7 3 C8 C6 H7 CONECT C32 4 C33 C31 H32 H32A CONECT C23 3 C22 C24 H23 CONECT C22 3 C23 C20 H22 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 O3 H25 CONECT C20 4 C21 C22 C17 H20 CONECT C26 4 C25 C29 H26 H26A CONECT C17 4 C16 C13 C20 H17 CONECT C29 4 C34 C37 C30 C26 CONECT C3 4 C4 C2 O2 H3 CONECT C9 4 C8 C11 H9 H9A CONECT C6 3 C7 C5 H6 CONECT C36 4 C35 C31 H36 H36A CONECT C38 4 C33 C35 H38 H38A CONECT C5 3 C6 C10 C4 CONECT C10 4 C5 C1 H10 H10A CONECT C1 4 C10 C2 O1 H1 CONECT C4 4 C3 C5 H4 H4A CONECT C2 3 C28 C3 C1 CONECT O3 2 C25 HO3 CONECT O1 2 C1 HO1 CONECT O2 2 C3 HO2 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H14 1 C14 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H31 1 C31 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H7 1 C7 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H17 1 C17 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H6 1 C6 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO3 1 O3 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET MI4 93 HETNAM MI4 (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[ HETNAM 2 MI4 (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl HETNAM 3 MI4 }-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol FORMUL MI4 C36 H54 O3 RESIDUE MI5 50 CONECT C01 3 C02 C05 C12 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C23 HN10 CONECT C11 4 C07 C13 C17 H11 CONECT C12 3 C01 C18 C21 CONECT C13 4 C11 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C11 C16 H17 H17A CONECT C18 3 C12 N19 H18 CONECT N19 2 C18 N20 CONECT N20 3 N19 C21 C22 CONECT C21 3 C12 N20 H21 CONECT C22 4 N20 H22 H22A H22B CONECT C23 3 N10 S24 C27 CONECT S24 2 C23 N25 CONECT N25 2 S24 C26 CONECT C26 3 N25 C27 C28 CONECT C27 3 C23 C26 H27 CONECT C28 4 C26 H28 H28A H28B CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET MI5 50 HETNAM MI5 N-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl HETNAM 2 MI5 )-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-ami HETNAM 3 MI5 ne FORMUL MI5 C19 H22 N8 S1 RESIDUE MI6 74 CONECT C1 3 C2 C7 N11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 CL4 C5 CONECT CL4 1 C3 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 C8 CONECT C8 4 C7 C9 C12 C31 CONECT C9 3 C8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C1 C9 HN11 CONECT C12 4 C8 C13 N18 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 C16 C17 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C14 H17 H17A H17B CONECT N18 3 C12 C19 HN18 CONECT C19 4 N18 C20 C31 H19 CONECT C20 3 C19 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C24 H23 H23A CONECT C24 4 C23 H24 H24A N25 CONECT C31 4 C8 C19 C32 H31 CONECT C32 3 C31 C33 C39 CONECT C33 3 C32 F34 C35 CONECT F34 1 C33 CONECT C35 3 C33 CL36 C37 CONECT CL36 1 C35 CONECT C37 3 C35 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C32 C38 H39 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H31 1 C31 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT N25 3 C24 C26 C30 CONECT C29 4 O28 C30 H29A H29B CONECT O28 2 C29 C27 CONECT C27 4 O28 C26 H27A H27B CONECT C26 4 N25 C27 H26A H26B CONECT C30 4 N25 C29 H30A H30B CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET MI6 74 HETNAM MI6 (2'R,3R,4'R,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)- HETNAM 2 MI6 2'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxo HETNAM 3 MI6 -1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxami HETNAM 4 MI6 de FORMUL MI6 C29 H35 Cl2 F1 N4 O3 RESIDUE MIA 56 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C12 HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 S10 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT S10 2 C2 C11 CONECT C11 4 S10 H111 H112 H113 CONECT C12 4 N6 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET MIA 56 HETNAM MIA 2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE FORMUL MIA C16 H26 N5 O7 P1 S1 RESIDUE MIB 28 CONECT O1 1 CO CONECT CO 3 O1 CM CA CONECT CM 4 CO HM1 HM2 HM3 CONECT CA 3 CO CB HA CONECT CB 3 CA CG HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CN1 CE2 CONECT CN1 4 NE1 HN1 HN2 HN3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HN1 1 CN1 CONECT HN2 1 CN1 CONECT HN3 1 CN1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 END HET MIB 28 HETNAM MIB (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE FORMUL MIB C13 H13 N1 O1 RESIDUE MIC 24 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 CM2 O7 C3 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT O7 2 C2 HO7 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT HO2 1 O2 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MIC 24 HETNAM MIC ALPHA-METHYLISOCITRIC ACID FORMUL MIC C7 H10 O7 RESIDUE MID 68 CONECT S 4 O1S O2S C2 N CONECT O1S 1 S CONECT O2S 1 S CONECT C1 3 C2 C9 H1 CONECT C2 3 S C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT N 3 S CA H CONECT CA 4 N C HA2 HA3 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H2 CONECT CA1 4 N1 CB CB1 HA CONECT CB 3 CA1 O1 N11 CONECT O1 1 CB CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CF CONECT CF 3 CZ NG1 NG2 CONECT NG1 2 CF HG1 CONECT NG2 3 CF HG21 HG22 CONECT N11 3 CB C21 C61 CONECT C21 4 N11 C31 H21 H22 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N11 C51 H61 H62 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT H2 1 N1 CONECT HA 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HG1 1 NG1 CONECT HG21 1 NG2 CONECT HG22 1 NG2 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 END HET MID 68 HETSYN MID NAPAP HETNAM MID 1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D- HETNAM 2 MID phenylalanyl]piperidine FORMUL MID C27 H31 N5 O4 S1 RESIDUE MIF 29 CONECT C2 4 O2 C3 C1 H2 CONECT O2 2 C2 HC CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT C1 4 C2 O5 S1 C7 CONECT O4 2 C4 HA CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT N2 2 C8 H21 CONECT C8 3 N2 S1 N1 CONECT S1 2 C1 C8 CONECT N1 3 C8 C7 H1 CONECT C7 3 C1 N1 O7 CONECT O7 1 C7 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT HC 1 O2 END HET MIF 29 HETNAM MIF (5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2 HETNAM 2 MIF -imino-6-oxa-1-thia-3-azaspiro[4.5]decan-4-one FORMUL MIF C8 H12 N2 O6 S1 RESIDUE MIG 31 CONECT OAA 2 CAF HOAA CONECT OAB 2 CAG HOAB CONECT OAC 2 CAJ HOAC CONECT OAD 2 CAK HOAD CONECT OAE 2 CAL HOAE CONECT CAF 4 OAA CAH HAF HAFA CONECT CAG 4 OAB CAM HAG HAGA CONECT CAH 4 CAF NAN HAH HAHA CONECT CAI 4 CAJ NAN HAI HAIA CONECT CAJ 4 OAC CAI CAK HAJ CONECT CAK 4 OAD CAJ CAL HAK CONECT CAL 4 OAE CAK CAM HAL CONECT CAM 4 CAG CAL NAN HAM CONECT NAN 3 CAH CAI CAM CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM END HET MIG 31 HETNAM MIG (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piper HETNAM 2 MIG idine-3,4,5-triol FORMUL MIG C8 H17 N1 O5 RESIDUE MIH 52 CONECT CAA 3 CAB CAF FAG CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE CAI CONECT CAE 3 CAD CAF FAH CONECT CAF 3 CAA CAE HAF CONECT FAG 1 CAA CONECT FAH 1 CAE CONECT CAI 3 CAD CAJ CAN CONECT CAJ 3 CAI CAK CAO CONECT CAK 3 CAJ NAL CAR CONECT NAL 2 CAK CAM CONECT CAM 3 NAL CAN CBB CONECT CAN 3 CAI CAM HAN CONECT CAO 3 CAJ CAP HAO CONECT CAP 3 CAO NAQ HAP CONECT NAQ 3 CAP CAR OBA CONECT CAR 3 CAK NAQ CAS CONECT CAS 3 CAR CAT CAX CONECT CAT 3 CAS CAU CLAZ CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAS CAW CLAY CONECT CLAY 1 CAX CONECT CLAZ 1 CAT CONECT OBA 1 NAQ CONECT CBB 4 CAM CBC CBG HBB CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC NBE HBD HBDA CONECT NBE 3 CBD CBF HNBE CONECT CBF 4 NBE CBG HBF HBFA CONECT CBG 4 CBB CBF HBG HBGA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HNBE 1 NBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG END HET MIH 52 HETNAM MIH 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperid HETNAM 2 MIH in-4-yl-1,7-naphthyridine 7-oxide FORMUL MIH C25 H19 Cl2 F2 N3 O1 RESIDUE MII 46 CONECT C 3 O CA NAX CONECT N 3 CA CAQ HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA SAO NAX HB CONECT CAA 4 OAM HAA HAAA HAAB CONECT CAB 4 OAN HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT CAD 4 CAY HAD HADA HADB CONECT OAE 1 CAP CONECT OAF 1 CAQ CONECT OAH 2 CAP HOAH CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CAS HAJ CONECT CAK 3 CAI CAT HAK CONECT OAM 2 CAA CAS CONECT OAN 2 CAB CAT CONECT SAO 2 CB CAY CONECT CAP 3 OAE OAH CAW CONECT CAQ 3 N OAF CAU CONECT CAS 3 CAJ OAM CAU CONECT CAT 3 CAK OAN CAU CONECT CAU 3 CAQ CAS CAT CONECT CAW 4 CAP NAX CAY HAW CONECT NAX 3 C CB CAW CONECT CAY 4 CAC CAD SAO CAW CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAW 1 CAW END HET MII 46 HETNAM MII methicillin FORMUL MII C17 H20 N2 O6 S1 RESIDUE MIK 36 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG CE HDC1 HDC2 CONECT CE 4 CD NZ HEC1 HEC2 CONECT NZ 2 CE CI1 CONECT CI1 3 NZ CI2 NI1 CONECT CI2 3 CI1 CI3 CI6 CONECT NI1 3 CI1 HI1 HN1 CONECT CI3 3 CI2 CI4 HI3 CONECT CI4 3 CI3 NI2 HI4 CONECT NI2 2 CI4 CI5 CONECT CI5 3 NI2 CI6 HI5 CONECT CI6 3 CI2 CI5 HI6 CONECT OXT 2 C HXT CONECT H1 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HI1 1 NI1 CONECT HI3 1 CI3 CONECT HI4 1 CI4 CONECT HI5 1 CI5 CONECT HI6 1 CI6 CONECT HXT 1 OXT CONECT HN1 1 NI1 END HET MIK 36 HETNAM MIK METHYL ISONICOTINIMIDATE LYSINE FORMUL MIK C12 H18 N4 O2 RESIDUE MIL 25 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C2A N3 CONECT C4 3 C5 O4 N3 CONECT C5 3 C4 C6 C5A CONECT C6 3 C1 C5 H6 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C5A 2 C5 N5A CONECT C1' 3 C1 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' N4' H3' CONECT C5' 3 C6' N4' H5' CONECT C6' 3 C1' C5' H6' CONECT O4 1 C4 CONECT N3 3 C2 C4 HN3 CONECT N5A 1 C5A CONECT N4' 2 C3' C5' CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN3 1 N3 END HET MIL 25 HETNAM MIL MILRINONE FORMUL MIL C12 H9 N3 O1 RESIDUE MIM 95 CONECT CIB 4 CBB HIB1 HIB2 HIB3 CONECT NGB 2 CBB CDB CONECT CBB 3 CIB NGB NAB CONECT NAB 3 CBB CEB C9B CONECT CEB 3 NAB CDB HEB CONECT CDB 3 NGB CEB HDB CONECT C9B 4 NAB C8B H9B1 H9B2 CONECT C8B 4 C9B C7B H8B1 H8B2 CONECT C7B 4 C8B C6B H7B1 H7B2 CONECT C6B 4 C7B C3B H6B1 H6B2 CONECT C3B 3 C6B C2B C4B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 C2B C0B H1B CONECT C0B 3 C1B C5B CAB CONECT C5B 3 C0B C4B H5B CONECT C4B 3 C3B C5B H4B CONECT CAB 4 C0B CB HAB1 HAB2 CONECT CB 3 CAB OB NS CONECT OB 1 CB CONECT NS 3 CB CAS HNS CONECT CAS 4 NS CS CBS HAS CONECT CS 3 CAS OS NK CONECT OS 1 CS CONECT CBS 4 CAS OGS HBS1 HBS2 CONECT OGS 2 CBS HOGS CONECT NK 3 CS CAK HNK CONECT CAK 4 NK CK CBK HAK CONECT CK 3 CAK OK NY CONECT OK 1 CK CONECT CBK 4 CAK CGK HBK1 HBK2 CONECT CGK 4 CBK CDK HGK1 HGK2 CONECT CDK 4 CGK CEK HDK1 HDK2 CONECT CEK 4 CDK NZK HEK1 HEK2 CONECT NZK 3 CEK HNZ1 HNZ2 CONECT NY 3 CK CAY HNY CONECT CAY 4 NY CBY HAY1 HAY2 CONECT CBY 4 CAY CGY HBY1 HBY2 CONECT CGY 4 CBY CKY CDY HGY CONECT CKY 4 CGY CHY HKY1 HKY2 CONECT CHY 4 CKY CZY HHY1 HHY2 CONECT CZY 4 CHY CEY HZY1 HZY2 CONECT CEY 4 CZY CDY HEY1 HEY2 CONECT CDY 4 CGY CEY HDY1 HDY2 CONECT HIB1 1 CIB CONECT HIB2 1 CIB CONECT HIB3 1 CIB CONECT HEB 1 CEB CONECT HDB 1 CDB CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HNS 1 NS CONECT HAS 1 CAS CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HOGS 1 OGS CONECT HNK 1 NK CONECT HAK 1 CAK CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HGK1 1 CGK CONECT HGK2 1 CGK CONECT HDK1 1 CDK CONECT HDK2 1 CDK CONECT HEK1 1 CEK CONECT HEK2 1 CEK CONECT HNZ1 1 NZK CONECT HNZ2 1 NZK CONECT HNY 1 NY CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HGY 1 CGY CONECT HKY1 1 CKY CONECT HKY2 1 CKY CONECT HHY1 1 CHY CONECT HHY2 1 CHY CONECT HZY1 1 CZY CONECT HZY2 1 CZY CONECT HEY1 1 CEY CONECT HEY2 1 CEY CONECT HDY1 1 CDY CONECT HDY2 1 CDY END HET MIM 95 HETNAM MIM [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL]PH HETNAM 2 MIM ENYL]ACETYL]-SERYL]-LYSINYL]-AMINE FORMUL MIM C33 H52 N6 O4 RESIDUE MIN 62 CONECT N13 3 C15 C14 HN3 CONECT C15 4 N13 C13 C16 H15 CONECT C13 3 C15 O13 N9 CONECT O13 1 C13 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C22 3 C17 C21 H22 CONECT C19 3 C18 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT C14 4 N13 H141 H142 H143 CONECT N9 3 C13 C9 C12 CONECT C9 4 N9 C8 C10 H9 CONECT C8 3 C9 O8 N7 CONECT O8 1 C8 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 N9 C11 H121 H122 CONECT N7 3 C8 C7 HN7 CONECT C7 4 N7 C4 H71 H72 CONECT C4 4 C7 C5 C3 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT C1 4 C6 C2 N1 H1 CONECT C2 4 C1 C3 H21A H22A CONECT C3 4 C4 C2 H31 H32 CONECT N1 3 C1 HN11 HN12 CONECT HN3 1 N13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN7 1 N7 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET MIN 62 HETNAM MIN METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE FORMUL MIN C22 H34 N4 O2 RESIDUE MIO 13 CONECT CAA 4 CAF HAA HAAA HAAB CONECT NAB 3 CAG HNAB HNAA CONECT CAC 3 CAF CAG HAC CONECT NAD 2 OAE CAF CONECT OAE 2 NAD CAG CONECT CAF 3 CAA CAC NAD CONECT CAG 3 NAB CAC OAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAC 1 CAC END HET MIO 13 HETNAM MIO 3-methyl-1,2-oxazol-5-amine FORMUL MIO C4 H6 N2 O1 RESIDUE MIP 17 CONECT P 4 OA1 O3 O2B OA2 CONECT OA1 2 P HOA CONECT O3 1 P CONECT O2B 2 P C2B CONECT C2B 4 O2B C1B C3B H2B CONECT C1B 4 C2B H1B1 H1B2 H1B3 CONECT C3B 4 C2B H3B1 H3B2 H3B3 CONECT HOA 1 OA1 CONECT H2B 1 C2B CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3B3 1 C3B CONECT OA2 2 P HOA2 CONECT HOA2 1 OA2 END HET MIP 17 HETNAM MIP MONOISOPROPYL ESTER PHOSPHONIC ACID FORMUL MIP C3 H9 O4 P1 RESIDUE MIR 25 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB HBA CONECT OG 2 CB P CONECT P 4 OG O1P O2P O3P CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 H1 H1A CONECT C2 4 C1 H2 H2A H2B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HO1P 1 O1P CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HOXT 1 OXT END HET MIR 25 HETSYN MIR O-[(S)-ethoxy(hydroxy)phosphoryl]-L-serine HETNAM MIR Monoethylphosphorylserine FORMUL MIR C5 H12 N1 O6 P1 RESIDUE MIS 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB P CONECT P 4 OG O1P O2P O3P CONECT O1P 2 P HOP1 CONECT O2P 1 P CONECT O3P 2 P C1 CONECT C1 4 O3P C2 C3 H1 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 C1 H31 H32 H33 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HOP1 1 O1P CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HXT 1 OXT END HET MIS 28 HETNAM MIS MONOISOPROPYLPHOSPHORYLSERINE FORMUL MIS C6 H14 N1 O6 P1 RESIDUE MIT 72 CONECT S 4 O1 O2 C8 N1 CONECT O1 1 S CONECT O2 1 S CONECT C1 4 C2 N H1 H1A CONECT C2 4 C1 C3 C10 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 S C7 C9 CONECT C9 3 C4 C8 N CONECT C10 4 C2 H10 H10A H10B CONECT N 3 C1 C9 HN CONECT N1 3 S CA H CONECT CA 4 N1 C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT N2 3 C C11 C51 CONECT C11 4 N2 C21 C61 H11 CONECT C21 4 C11 C31 H21 H22 CONECT C31 4 C21 C41 C71 H31 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 N2 C41 H51 H52 CONECT C61 3 C11 O11 O21 CONECT O11 1 C61 CONECT O21 2 C61 HO21 CONECT C71 4 C31 H71 H72 H73 CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H 1 N1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT HO21 1 O21 CONECT H71 1 C71 CONECT H72 1 C71 CONECT H73 1 C71 END HET MIT 72 HETSYN MIT R-argatroban; MQPA, MD-805; MITSUBISHI INHIBITOR HETNAM MIT amino{[(4S)-5-[(2R,4R)-2-carboxy-4-methylpiperidin-1-yl HETNAM 2 MIT ]-4-({[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]su HETNAM 3 MIT lfonyl}amino)-5-oxopentyl]amino}methaniminium FORMUL MIT C23 H37 N6 O5 S1 1+ RESIDUE MIU 66 CONECT C1 3 S11 C2 C10 CONECT S11 4 C1 O24 O25 N12 CONECT O24 1 S11 CONECT O25 1 S11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 F61 F1 F6 CONECT F61 1 C6 CONECT F1 1 C6 CONECT F6 1 C6 CONECT C10 3 C1 C5 H10 CONECT N12 3 S11 C13 H12 CONECT C13 4 N12 C14 C16 H13 CONECT C14 3 C13 O15 N26 CONECT O15 1 C14 CONECT C16 4 C13 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 2 C18 C20 CONECT C20 3 N19 N22 N21 CONECT N22 3 C20 H221 H222 CONECT N21 3 C20 H211 H212 CONECT N26 3 C14 C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 N29 H281 H282 CONECT N29 3 C28 C30 C32 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT C32 4 N29 C33 H321 H322 CONECT C33 4 C32 C8 H331 H332 CONECT C8 4 C33 N9 H8C1 H8C2 CONECT N9 3 C8 H9N1 H9N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9N1 1 N9 CONECT H9N2 1 N9 END HET MIU 66 HETSYN MIU L-ARGININE TEMPLATE INHIBITOR CS107 HETNAM MIU N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4 HETNAM 2 MIU -[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BEN HETNAM 3 MIU ZENESULFONAMIDE FORMUL MIU C20 H32 F3 N7 O3 S1 RESIDUE MIV 110 CONECT O5 1 C24 CONECT C24 3 O5 C23 O6 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C20 H22 CONECT C20 4 C22 C21 C11 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C11 4 C20 O2 C9 H11 CONECT O2 2 C11 C12 CONECT C12 4 O2 O4 C13 H12 CONECT O4 2 C12 C18 CONECT C18 4 O4 C19 C17 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C17 4 C18 C14 H171 H172 CONECT C14 4 C17 N C13 H14 CONECT N 3 C14 C16 C15 CONECT C16 4 N H161 H162 H163 CONECT C15 4 N H151 H152 H153 CONECT C13 4 C12 C14 O3 H13 CONECT O3 2 C13 H3 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C8 4 C9 C6 H81C H82C CONECT C6 4 C8 C7 C5 H6 CONECT C7 4 C6 H71C H72C H73C CONECT C5 3 C6 O1 C4 CONECT O1 1 C5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 HA CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C28 H1 CONECT O6 2 C24 C25 CONECT C25 4 O6 C26 C28 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 C1 C25 C29 H28 CONECT C29 4 C28 O7 H291 H292 CONECT O7 2 C29 C30 CONECT C30 4 O7 O11 C31 H30 CONECT O11 2 C30 C36 CONECT C36 4 O11 C37 C35 H36 CONECT C37 4 C36 H371 H372 H373 CONECT C35 4 C36 O10 C33 H35 CONECT O10 2 C35 H10 CONECT C33 4 C35 O9 C31 H33 CONECT O9 2 C33 C34 CONECT C34 4 O9 H341 H342 H343 CONECT C31 4 C30 C33 O8 H31 CONECT O8 2 C31 C32 CONECT C32 4 O8 H321 H322 H323 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H3 1 O3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H4 1 C4 CONECT HA 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H35 1 C35 CONECT H10 1 O10 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET MIV 110 HETNAM MIV MYCINAMICIN IV FORMUL MIV C37 H61 N1 O11 RESIDUE MIX 60 CONECT OAC 2 CAK HAC CONECT CAK 4 OAC CAM HAK1 HAK2 CONECT CAM 4 CAK NAS HAM1 HAM2 CONECT NAS 3 CAM CAO HAS CONECT CAO 4 NAS CAQ HAO1 HAO2 CONECT CAQ 4 CAO NAU HAQ1 HAQ2 CONECT NAU 3 CAQ CAY HAU CONECT CAY 3 NAU CAI CBE CONECT CAI 3 CAY CAJ HAI CONECT CAJ 3 CAI CAZ HAJ CONECT CBE 3 CAY CBA CBF CONECT CBA 3 CBE OAA CBC CONECT OAA 1 CBA CONECT CBC 3 CBA CAW CBD CONECT CAW 3 CBC OAE CAG CONECT OAE 2 CAW HAE CONECT CAG 3 CAW CAH HAG CONECT CAH 3 CAG CAX HAH CONECT CAX 3 CAH OAF CBD CONECT OAF 2 CAX HAF CONECT CBD 3 CBC CAX CBB CONECT CBB 3 CBD OAB CBF CONECT OAB 1 CBB CONECT CBF 3 CBE CBB CAZ CONECT CAZ 3 CAJ CBF NAV CONECT NAV 3 CAZ CAR HAV CONECT CAR 4 NAV CAP HAR1 HAR2 CONECT CAP 4 CAR NAT HAP1 HAP2 CONECT NAT 3 CAP CAN HAT CONECT CAN 4 NAT CAL HAN1 HAN2 CONECT CAL 4 CAN OAD HAL1 HAL2 CONECT OAD 2 CAL HAD CONECT HAC 1 OAC CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAS 1 NAS CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAU 1 NAU CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAE 1 OAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAF 1 OAF CONECT HAV 1 NAV CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAT 1 NAT CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAD 1 OAD END HET MIX 60 HETSYN MIX MITOXANTRONE, 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL HETSYN 2 MIX )AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE HETNAM MIX 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}A HETNAM 2 MIX MINO)-9,10-ANTHRACENEDIONE FORMUL MIX C22 H28 N4 O6 RESIDUE MIY 60 CONECT O8 1 C21 CONECT C21 3 O8 N2 C2 CONECT N2 3 C21 HN21 HN22 CONECT C2 3 C21 C1 C3 CONECT C1 3 C2 O1 C18 CONECT O1 1 C1 CONECT C3 3 C2 O2 C4 CONECT O2 2 C3 HO2 CONECT C4 4 C3 N1 C5 H4 CONECT N1 3 C4 C20 C19 CONECT C20 4 N1 H201 H202 H203 CONECT C19 4 N1 H191 H192 H193 CONECT C5 4 C4 C18 C6 H5 CONECT C18 4 C1 C5 O7 C17 CONECT O7 2 C18 HO7 CONECT C17 3 C18 O6 C16 CONECT O6 2 C17 HO6 CONECT C16 3 C17 C7 C15 CONECT C7 4 C16 C6 C8 H7 CONECT C6 4 C5 C7 H61 H62 CONECT C15 3 C16 O5 C14 CONECT O5 1 C15 CONECT C14 3 C15 C9 C13 CONECT C9 3 C14 C8 C10 CONECT C8 4 C7 C9 H81 H82 CONECT C13 3 C14 O4 C12 CONECT O4 2 C13 HO4 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 N7 CONECT N7 3 C10 CN7 C71 CONECT CN7 4 N7 HN71 HN72 HN73 CONECT C71 4 N7 H711 H712 H713 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT HO7 1 O7 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN71 1 CN7 CONECT HN72 1 CN7 CONECT HN73 1 CN7 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 END HET MIY 60 HETSYN MIY MINOCYCLINE HETNAM MIY (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TE HETNAM 2 MIY TRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTET HETNAM 3 MIY RACENE-2-CARBOXAMIDE FORMUL MIY C23 H27 N3 O7 RESIDUE MIZ 34 CONECT CAA 4 CAE HAA HAAA HAAB CONECT CAE 3 CAA CAD NAH CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAB CAF CONECT CAB 4 CAC HAB HABA HABB CONECT CAF 3 CAC CAG HAF CONECT CAG 3 CAF CAN NAH CONECT CAN 4 CAG HAN HANA HANB CONECT NAH 3 CAE CAG CAI CONECT CAI 4 NAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 3 CAJ CAO NAL CONECT CAO 3 CAK NAP HAO CONECT NAP 3 CAO CAM HNAP CONECT CAM 3 NAP NAL HAM CONECT NAL 2 CAK CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAF 1 CAF CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAO 1 CAO CONECT HNAP 1 NAP CONECT HAM 1 CAM END HET MIZ 34 HETNAM MIZ 1-[2-(1H-imidazol-4-yl)ethyl]-2,4,6-trimethylpyridinium FORMUL MIZ C13 H18 N3 1+ RESIDUE MJ5 27 CONECT CAA 4 CAL HAA HAAA HAAB CONECT OAB 2 CAM HOAB CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAG HAE CONECT CAF 3 CAD CAN HAF CONECT CAG 3 CAE CAN HAG CONECT CAH 3 CAI CAL HAH CONECT CAI 3 CAH CAO HAI CONECT CAJ 3 CAL CAM HAJ CONECT OAK 2 CAN CAO CONECT CAL 3 CAA CAH CAJ CONECT CAM 3 OAB CAJ CAO CONECT CAN 3 CAF CAG OAK CONECT CAO 3 CAI OAK CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET MJ5 27 HETNAM MJ5 5-methyl-2-phenoxyphenol FORMUL MJ5 C13 H12 O2 RESIDUE MJA 54 CONECT O16 1 C15 CONECT C15 3 O16 O15 C14 CONECT O15 2 C15 H30 CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 O13 C12 H13 CONECT O13 2 C13 HO13 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 O11 C10 H11 CONECT O11 2 C11 HO11 CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C1 H9 H9A CONECT C1 4 C9 C8A C2 H1 CONECT C8A 4 C1 C4A C8 H8A CONECT C2 4 C1 C2M C3 H2 CONECT C2M 4 C2 H2M H2MA H2MB CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C8A C4 C5 CONECT C5 3 C4A C6 H5 CONECT C6 4 C5 C6M C7 H6 CONECT C6M 4 C6 H6M H6MA H6MB CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C8A C7 O8 H8 CONECT O8 2 C8 HO8 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1 1 C1 CONECT H8A 1 C8A CONECT H2 1 C2 CONECT H2M 1 C2M CONECT H2MA 1 C2M CONECT H2MB 1 C2M CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6M 1 C6M CONECT H6MA 1 C6M CONECT H6MB 1 C6M CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H30 1 O15 END HET MJA 54 HETSYN MJA Monacolin J acid HETNAM MJA (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2, HETNAM 2 MJA 6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptan HETNAM 3 MJA oic acid FORMUL MJA C19 H30 O5 RESIDUE MJF 39 CONECT O18 1 C8 CONECT C8 3 O18 C2 C9 CONECT C2 3 C8 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL7 C6 CONECT CL7 1 C5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 C19 H10 CONECT C11 4 C10 C15 C12 H11 CONECT C15 3 C11 O17 O16 CONECT O17 2 C15 H17 CONECT O16 1 C15 CONECT C12 3 C11 O14 O13 CONECT O14 2 C12 H14 CONECT O13 1 C12 CONECT C19 3 C10 C24 C20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 O17 CONECT H14 1 O14 CONECT H24 1 C24 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 END HET MJF 39 HETNAM MJF [(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedi HETNAM 2 MJF oic acid FORMUL MJF C18 H15 Cl1 O5 RESIDUE MJG 84 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S20 CONECT C5 3 C4 C6 C42 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 4 O7 H8 H8A H8B CONECT C9 3 C2 N10 O11 CONECT N10 3 C9 C12 C16 CONECT O11 1 C9 CONECT C12 4 N10 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 N10 C15 H16 H16A CONECT C17 3 N14 C18 O19 CONECT C18 4 C17 H18 H18A H18B CONECT O19 1 C17 CONECT S20 2 C4 C22 CONECT C21 3 C22 N25 H21 CONECT C22 3 S20 C21 S23 CONECT S23 2 C22 C24 CONECT C24 3 S23 N25 N26 CONECT N25 2 C21 C24 CONECT N26 3 C24 C27 HN26 CONECT C27 3 N26 C28 O34 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C35 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT O34 1 C27 CONECT C35 4 C31 N36 H35 H35A CONECT N36 3 C35 C37 HN36 CONECT C37 4 N36 C38 C43 H37 CONECT C38 4 C37 C39 C40 C41 CONECT C39 4 C38 H39 H39A H39B CONECT C40 4 C38 H40 H40A H40B CONECT C41 4 C38 H41 H41A H41B CONECT C42 4 C5 H42 H42A H42B CONECT C43 4 C37 H43 H43A H43B CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H21 1 C21 CONECT HN26 1 N26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 END HET MJG 84 HETNAM MJG N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2 HETNAM 2 MJG -methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(1S)-1,2 HETNAM 3 MJG ,2-trimethylpropyl]amino}methyl)benzamide FORMUL MJG C32 H41 N5 O4 S2 RESIDUE MJI 76 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 P2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C31 CONECT C31 4 O3 C32 H311 H312 CONECT C32 4 C31 F31 F32 F33 CONECT F31 1 C32 CONECT F32 1 C32 CONECT F33 1 C32 CONECT P2 4 O2 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 HO21 CONECT C2P 4 O23 H2P1 H2P2 H2P3 CONECT O23 2 P2 C2P CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO21 1 O22 CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H2P3 1 C2P CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET MJI 76 HETSYN MJI MJ33 INHIBITOR HETNAM MJI 1-HEXADECYL-3-TRIFLUOROETHYL-SN-GLYCERO-2-PHOSPHATE MET HETNAM 2 MJI HANE FORMUL MJI C22 H44 F3 O6 P1 RESIDUE MJQ 70 CONECT CAW 3 CAX CAM HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAZ CAO CONECT CAZ 4 CAY HAZ1 HAZ2 HAZ3 CONECT CAO 3 CAY CAN HAO CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAW CAN CAL CONECT CAL 3 CAM OAV NAK CONECT OAV 1 CAL CONECT NAK 3 CAL CAU CAJ CONECT CAU 4 NAK CBC HAU1 HAU2 CONECT CBC 4 CAU CBD HBC1 HBC2 CONECT CBD 4 CBC NBE HBD1 HBD2 CONECT NBE 3 CBD HBE1 HBE2 CONECT CAJ 4 NAK CAB CAI HAJ CONECT CAB 4 CAJ CAA CAC HAB CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAC 4 CAB HAC1 HAC2 HAC3 CONECT CAI 3 CAJ OAH CAT CONECT OAH 2 CAI CAG CONECT CAG 3 OAH CAF CAR CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CLA CAP CONECT CLA 1 CAE CONECT CAP 3 CAE CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAG CAQ CAS CONECT CAS 3 CAR OBA CAT CONECT OBA 1 CAS CONECT CAT 3 CAI CAS CBB CONECT CBB 4 CAT CBG HBB1 HBB2 CONECT CBG 3 CBB CBF CBH CONECT CBF 3 CBG CBI HBF CONECT CBI 3 CBF CBJ HBI CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CBH HBK CONECT CBH 3 CBG CBK HBH CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAJ 1 CAJ CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 NBE CONECT HBE2 1 NBE CONECT HAB 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAF 1 CAF CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBF 1 CBF CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK END HET MJQ 70 HETNAM MJQ N-(3-azanylpropyl)-N-[(1R)-1-[7-chloranyl-4-oxidanylide HETNAM 2 MJQ ne-3-(phenylmethyl)chromen-2-yl]-2-methyl-propyl]-4-met HETNAM 3 MJQ hyl-benzamide FORMUL MJQ C31 H33 Cl1 N2 O3 RESIDUE MJS 29 CONECT N 3 CA HN HNA CONECT CA 4 N CB B HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 4 CE HNZ HNZA HNZB CONECT B 3 CA O O2 CONECT O 2 B HO CONECT HN 1 N CONECT HNZ 1 NZ CONECT HNZA 1 NZ CONECT HNZB 1 NZ CONECT HO 1 O CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT O2 2 B C CONECT C 4 O2 H HC HF CONECT H 1 C CONECT HC 1 C CONECT HF 1 C END HET MJS 29 HETNAM MJS (5R)-5-amino-5-[hydroxy(methoxy)boranyl]pentan-1-aminiu HETNAM 2 MJS m FORMUL MJS C6 H18 B1 N2 O2 1+ RESIDUE MJU 48 CONECT N19 3 C17 H1 H2 CONECT C17 4 N19 C16 C18 H4 CONECT C16 4 C17 C15 H5 H6 CONECT C15 4 C16 N14 H7 H8 CONECT C18 4 C17 N14 H9 H10 CONECT N14 3 C15 C18 C10 CONECT C10 3 N14 C7 N11 CONECT C7 3 C10 C3 C8 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H11 CONECT C5 3 C4 C6 H12 CONECT C6 3 C5 C1 H13 CONECT C1 3 C6 C2 H14 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 S20 CONECT N13 2 C12 C8 CONECT C8 3 C7 N13 N9 CONECT N9 3 C8 C2 H15 CONECT C2 3 C3 C1 N9 CONECT S20 2 C12 C21 CONECT C21 3 S20 C26 C22 CONECT C26 3 C21 N25 H16 CONECT N25 2 C26 C24 CONECT C24 3 N25 N27 C23 CONECT N27 2 C24 C28 CONECT C28 3 N27 C29 H17 CONECT C29 3 C28 N30 H18 CONECT N30 2 C29 C23 CONECT C23 3 C24 N30 C22 CONECT C22 3 C21 C23 H19 CONECT H1 1 N19 CONECT H2 1 N19 CONECT H4 1 C17 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C4 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C1 CONECT H15 1 N9 CONECT H16 1 C26 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C22 END HET MJU 48 HETNAM MJU (3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimi HETNAM 2 MJU do[4,5-b]indol-4-yl]pyrrolidin-3-amine FORMUL MJU C21 H18 N8 S1 RESIDUE MJZ 66 CONECT N1 3 C2 C6 C1C CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5C CONECT PB 4 O1B O2B O3A O3B CONECT O'P 1 C6' CONECT O'Q 2 C6' HO'Q CONECT C1' 4 C2' O3B O5' H1' CONECT O1A 2 PA HO1A CONECT O1B 2 PB HO1B CONECT C1C 4 N1 C2C O4C H1C CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' C7' HN2' CONECT O2A 1 PA CONECT O2B 1 PB CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 3 C3' HN3' HN3A CONECT O3A 2 PA PB CONECT O3B 2 PB C1' CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1C C4C CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5C 4 C4C O5C H5C H5CA CONECT O5C 2 PA C5C CONECT C6' 3 O'P O'Q C5' CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8' H8'A H8'B CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO'Q 1 O'Q CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT H1C 1 C1C CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H3' 1 C3' CONECT HN3' 1 N3' CONECT HN3A 1 N3' CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4C 1 C4C CONECT H5' 1 C5' CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT HN3 1 N3 END HET MJZ 66 HETNAM MJZ (2S,3S,4R,5R,6R)-5-(acetylamino)-4-amino-6-{[(R)-{[(R)- HETNAM 2 MJZ {[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H) HETNAM 3 MJZ -yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy HETNAM 4 MJZ )phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxytetra HETNAM 5 MJZ hydro-2H-pyran-2-carboxylic acid FORMUL MJZ C17 H26 N4 O17 P2 RESIDUE MK0 125 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 PBV CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAA 4 CAM HAA HAAA HAAB CONECT CAB 4 CBL HAB HABA HABB CONECT CAC 4 CBM HAC HACA HACB CONECT CAD 4 CBN HAD HADA HADB CONECT CAE 4 CBO HAE HAEA HAEB CONECT CAF 4 CBP HAF HAFA HAFB CONECT OAG 2 PBV H77 CONECT OAL 1 PBV CONECT CAM 4 CAA CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAY HAQ HAQA CONECT CAR 4 CAX CAZ HAR HARA CONECT CAS 4 CBA CBC HAS HASA CONECT CAT 4 CBB CBD HAT HATA CONECT CAU 4 CBE CBG HAU HAUA CONECT CAV 4 CBF CBH HAV HAVA CONECT CAX 4 CAR OBI HAX HAXA CONECT CAY 4 CAQ CBL HAY HAYA CONECT CAZ 4 CAR CBM HAZ HAZA CONECT CBA 4 CAS CBL HBA HBAA CONECT CBB 4 CAT CBM HBB HBBA CONECT CBC 4 CAS CBN HBC HBCA CONECT CBD 4 CAT CBO HBD HBDA CONECT CBE 4 CAU CBN HBE HBEA CONECT CBF 4 CAV CBO HBF HBFA CONECT CBG 4 CAU CBP HBG HBGA CONECT CBH 4 CAV CBP HBH HBHA CONECT OBI 2 CAX PBV CONECT CBL 4 CAB CAY CBA HBL CONECT CBM 4 CAC CAZ CBB HBM CONECT CBN 4 CAD CBC CBE HBN CONECT CBO 4 CAE CBD CBF HBO CONECT CBP 4 CAF CBG CBH HBP CONECT PBV 4 O1 OAG OAL OBI CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT H77 1 OAG END HET MK0 125 HETNAM MK0 1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamet HETNAM 2 MK0 hylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose FORMUL MK0 C38 H77 O9 P1 RESIDUE MK1 92 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 H81 H82 CONECT C9 4 N1 C8 H91 H92 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 O2 C12 H11 CONECT O2 2 C11 HO2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C22 4 N4 C23 C30 H22 CONECT C23 4 C22 O4 C24 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C22 C25 C29 CONECT C31 4 N1 C32 H311 H312 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 N5 H33 CONECT N5 2 C33 C34 CONECT C34 3 N5 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET MK1 92 HETSYN MK1 INDINAVIR HETNAM MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAM HETNAM 2 MK1 INOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY HETNAM 3 MK1 -2(R)-PHENYLMETHYLPENTANAMIDE FORMUL MK1 C36 H47 N5 O4 RESIDUE MK2 40 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C11 H3 CONECT C4 3 C2 C12 H4 CONECT C5 3 C6 C13 H5 CONECT C6 3 C5 N22 H6 CONECT C7 3 C11 C17 H7 CONECT C8 3 C14 C15 H8 CONECT C9 3 C14 C16 H9 CONECT C10 3 C15 N23 H10 CONECT C11 3 C3 C7 C12 CONECT C12 3 C4 C11 O26 CONECT C13 3 C5 N24 N25 CONECT C14 3 C8 C9 N25 CONECT C15 3 C8 C10 C18 CONECT C16 3 C9 C17 C18 CONECT C17 3 C7 C16 O26 CONECT C18 3 C15 C16 N21 CONECT C19 3 N20 N22 N24 CONECT N20 3 C19 HN20 HN2A CONECT N21 3 C18 N23 HN21 CONECT N22 2 C6 C19 CONECT N23 2 C10 N21 CONECT N24 2 C13 C19 CONECT N25 3 C13 C14 HN25 CONECT O26 2 C12 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT HN25 1 N25 CONECT HN21 1 N21 END HET MK2 40 HETSYN MK2 N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2, HETSYN 2 MK2 4-diamine HETNAM MK2 N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine- HETNAM 2 MK2 2,4-diamine FORMUL MK2 C19 H14 N6 O1 RESIDUE MK3 43 CONECT C1 3 N1 N2 N3 CONECT N1 2 C1 C4 CONECT O1 2 C8 HO1 CONECT S1 2 C15 C18 CONECT C2 3 N2 C3 H2 CONECT N2 2 C1 C2 CONECT O2 1 C19 CONECT C3 3 C2 C4 H3 CONECT N3 3 C1 HN3 HN3A CONECT C4 3 N1 C3 N4 CONECT N4 3 C4 C5 HN4 CONECT C5 3 N4 C6 C10 CONECT N5 2 C19 C20 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C11 CONECT C8 3 O1 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C7 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 H14 CONECT C15 3 S1 C14 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 S1 C17 C19 CONECT C19 3 O2 N5 C18 CONECT C20 3 N5 H20 H20A CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 END HET MK3 43 HETSYN MK3 6-(5-(2-aminopyrimidin-4-ylamino)-2-hydroxyphenyl)-N-me HETSYN 2 MK3 thylbenzo[b]thiophene-2-carboxamide HETNAM MK3 6-{5-[(2-aminopyrimidin-4-yl)amino]-2-hydroxyphenyl}-N- HETNAM 2 MK3 methylidene-1-benzothiophene-2-carboxamide FORMUL MK3 C20 H15 N5 O2 S1 RESIDUE MK5 77 CONECT C1 4 O1 H1 H2 H3 CONECT O1 2 C1 C2 CONECT C2 3 O1 C7 C3 CONECT C7 3 C2 C6 H4 CONECT C6 3 C7 C5 H5 CONECT C3 3 C2 C4 H6 CONECT C4 3 C3 C5 H7 CONECT C5 3 C6 C4 S8 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H8 H9 CONECT C13 4 C12 C14 C15 H10 CONECT C14 4 C13 H11 H12 H13 CONECT C15 4 C13 C18 H14 H15 CONECT C18 4 C15 H16 H17 H18 CONECT C16 4 N11 C17 H19 H20 CONECT C17 4 C16 O18 C19 H21 CONECT O18 2 C17 H22 CONECT C19 4 C17 C32 N20 H23 CONECT C32 4 C19 C38 H24 H25 CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H26 CONECT C34 3 C33 C35 H27 CONECT C35 3 C34 C36 H28 CONECT C36 3 C35 C37 H29 CONECT C37 3 C38 C36 H30 CONECT N20 3 C19 C21 H31 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C23 CONECT C23 4 O23 C24 H32 H33 CONECT C24 4 C23 N25 H34 H35 CONECT N25 3 C24 C26 H36 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 4 C26 CL2 CL1 H37 CONECT CL2 1 C28 CONECT CL1 1 C28 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 O18 CONECT H23 1 C19 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C33 CONECT H27 1 C34 CONECT H28 1 C35 CONECT H29 1 C36 CONECT H30 1 C37 CONECT H31 1 N20 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H34 1 C24 CONECT H35 1 C24 CONECT H36 1 N25 CONECT H37 1 C28 END HET MK5 77 HETNAM MK5 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[( HETNAM 2 MK5 4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-p HETNAM 3 MK5 henylbutan-2-yl]carbamate FORMUL MK5 C27 H37 Cl2 N3 O7 S1 RESIDUE MK7 45 CONECT C4 4 C1 C12 H1 H2 CONECT C5 4 C2 N13 H3 H4 CONECT C6 4 C3 N13 H5 H6 CONECT C7 4 C12 N16 H7 H8 CONECT C8 3 N16 O18 H9 CONECT C10 4 C1 C11 N16 H10 CONECT C1 4 C4 C10 H11 H12 CONECT C2 4 C5 C9 H13 H14 CONECT C3 4 C6 C9 H15 H16 CONECT C9 4 C2 C3 N14 H17 CONECT C11 3 C10 N14 O19 CONECT C12 4 C4 C7 N15 H18 CONECT N13 3 C5 C6 H19 CONECT N14 3 C9 C11 H21 CONECT N15 3 C12 O22 H22 CONECT N16 3 C7 C8 C10 CONECT O17 1 S23 CONECT O18 1 C8 CONECT O19 1 C11 CONECT O20 2 S23 H20 CONECT O21 1 S23 CONECT O22 2 N15 S23 CONECT S23 4 O17 O20 O21 O22 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C3 CONECT H17 1 C9 CONECT H18 1 C12 CONECT H19 1 N13 CONECT H21 1 N14 CONECT H22 1 N15 CONECT H20 1 O20 END HET MK7 45 HETSYN MK7 MK-7655, bound form HETNAM MK7 (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino] HETNAM 2 MK7 piperidine-2-carboxamide FORMUL MK7 C12 H22 N4 O6 S1 RESIDUE MK8 25 CONECT C 3 O CA O2 CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB CB1 CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD HE HEA HEB CONECT CG 4 CB CD HG HGA CONECT CB1 4 CA HB1 HB1A HB1B CONECT O2 2 C H15 CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB1B 1 CB1 CONECT H15 1 O2 END HET MK8 25 HETNAM MK8 2-methyl-L-norleucine FORMUL MK8 C7 H15 N1 O2 RESIDUE MKC 44 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N8 C12 C13 CONECT N8 3 C7 C9 C17 CONECT C9 3 N8 O9 N10 CONECT O9 1 C9 CONECT N10 3 C9 C11 HN1 CONECT C11 3 N10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C7 C11 C14 CONECT C13 4 C1 C7 H131 H132 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 N8 O17 H171 H172 CONECT O17 2 C17 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET MKC 44 HETNAM MKC 6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL FORMUL MKC C17 H22 N2 O3 RESIDUE MKD 31 CONECT O 1 C CONECT C 3 O CA O1 CONECT CA 4 C CB1 N CB CONECT CB1 4 CA H1 H2 H3 CONECT N 3 CA H4 H5 CONECT CB 4 CA CG H7 H8 CONECT CG 4 CB CD H9 H10 CONECT CD 4 CG CE H11 H12 CONECT CE 4 CD CF H13 H14 CONECT CF 4 CE CH H15 H16 CONECT CH 4 CF H17 H18 H19 CONECT O1 2 C H20 CONECT H1 1 CB1 CONECT H2 1 CB1 CONECT H3 1 CB1 CONECT H4 1 N CONECT H5 1 N CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CG CONECT H10 1 CG CONECT H11 1 CD CONECT H12 1 CD CONECT H13 1 CE CONECT H14 1 CE CONECT H15 1 CF CONECT H16 1 CF CONECT H17 1 CH CONECT H18 1 CH CONECT H19 1 CH CONECT H20 1 O1 END HET MKD 31 HETNAM MKD (2S)-2-amino-2-methyloctanoic acid FORMUL MKD C9 H19 N1 O2 RESIDUE MKE 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 CA O CMK CONECT O 1 C CONECT CMK 4 C HMK1 HMK2 HMK3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 OE1 CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HMK3 1 CMK END HET MKE 21 HETSYN MKE METHYLKETONE GLUTAMATE HETNAM MKE (4S)-4-AMINO-5-OXOHEXANOIC ACID FORMUL MKE C6 H11 N1 O3 RESIDUE MKH 60 CONECT O1 1 C2 CONECT C2 3 O1 N3 C7 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N5 O8 CONECT N5 3 C4 C6 C9 CONECT C6 3 N5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O8 1 C4 CONECT C9 4 N5 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 S12 H11 H11A CONECT S12 4 C11 N13 O18 O19 CONECT N13 3 S12 C14 C17 CONECT C14 4 N13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 N13 C16 C20 H17 CONECT O18 1 S12 CONECT O19 1 S12 CONECT C20 4 C17 O21 C22 C28 CONECT O21 2 C20 HO21 CONECT C22 3 C20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C20 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO21 1 O21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET MKH 60 HETNAM MKH 1-[3-({(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl} HETNAM 2 MKH sulfonyl)propyl]pyrimidine-2,4(1H,3H)-dione FORMUL MKH C24 H27 N3 O5 S1 RESIDUE MKK 67 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N4 CONECT C4 3 C3 C5 F40 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N4 3 C3 N1 C14 CONECT N1 2 N4 C24 CONECT C24 3 N1 C13 C29 CONECT C13 4 C24 C14 C17 C7 CONECT C14 4 N4 C13 H141 H142 CONECT C17 3 C13 C19 C23 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C29 3 C24 C9 O39 CONECT C9 4 C29 H91 H92 H93 CONECT O39 1 C29 CONECT F40 1 C4 CONECT C10 4 C1 H101 H102 H103 CONECT C7 4 C13 C8 H71 H72 CONECT C8 4 C7 C11 H81 H82 CONECT C11 4 C8 N2 H111 H112 CONECT N2 3 C11 C12 C15 CONECT C12 4 N2 C18 H121 H122 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 N3 H161 H162 CONECT C18 4 C12 N3 H181 H182 CONECT N3 3 C16 C18 C25 CONECT C25 3 N3 C26 O1 CONECT C26 4 C25 H261 H262 H263 CONECT O1 1 C25 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET MKK 67 HETNAM MKK 1-[(4R)-4-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-1-(2-FLUOR HETNAM 2 MKK O-5-METHYLPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL] HETNAM 3 MKK ETHANONE FORMUL MKK C27 H33 F1 N4 O2 RESIDUE MKR 66 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N2 3 C3 N12 C15 CONECT N12 2 N2 C8 CONECT C8 3 N12 C14 C20 CONECT C14 4 C8 C15 C18 C10 CONECT C15 4 N2 C14 C7 H15 CONECT C18 3 C14 C26 C30 CONECT C20 3 C8 C9 O25 CONECT C9 4 C20 H91 H92 H93 CONECT O25 1 C20 CONECT C26 3 C18 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C18 C29 H30 CONECT O1 2 C4 C7 CONECT F1 1 C1 CONECT C7 4 C15 O1 H71 H72 CONECT C10 4 C14 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N3 H121 H122 CONECT N3 3 C12 C16 C17 CONECT C16 4 N3 C19 H161 H162 CONECT C17 4 N3 C21 H171 H172 CONECT C19 4 C16 N1 H191 H192 CONECT C21 4 C17 N1 H211 H212 CONECT N1 3 C19 C21 C22 CONECT C22 3 N1 C24 O2 CONECT C24 4 C22 H241 H242 H243 CONECT O2 1 C22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET MKR 66 HETNAM MKR 1-{(3R,3AR)-3-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-8-FLUO HETNAM 2 MKR RO-3-PHENYL-3A,4-DIHYDRO-3H-PYRAZOLO[5,1-C][1,4]BENZOXA HETNAM 3 MKR ZIN-2-YL}ETHANONE FORMUL MKR C27 H31 F1 N4 O3 RESIDUE MKY 34 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 O3 H2 H2A CONECT O3 2 C2 C4 CONECT C4 3 O3 O5 C6 CONECT O5 1 C4 CONECT C6 4 C4 N12 H6 H6A CONECT O7 2 C8 HO7 CONECT C8 3 O7 C9 C20 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N12 C19 CONECT N12 3 C6 C11 C13 CONECT C13 3 N12 N14 S18 CONECT N14 2 C13 C15 CONECT C15 3 N14 N16 N17 CONECT N16 3 C15 HN16 HN1A CONECT N17 2 C15 HN17 CONECT S18 2 C13 C19 CONECT C19 3 C11 S18 C20 CONECT C20 3 C8 C19 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT HN17 1 N17 CONECT H20 1 C20 END HET MKY 34 HETNAM MKY ethyl [(2Z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzot HETNAM 2 MKY hiazol-3(2H)-yl]acetate FORMUL MKY C12 H14 N4 O3 S1 RESIDUE ML0 60 CONECT O38 2 C36 HO38 CONECT C36 3 O38 O37 C34 CONECT O37 1 C36 CONECT C34 4 C36 N35 C33 H34 CONECT N35 3 C34 HN35 HN3A CONECT C33 4 C34 C30 H33 H33A CONECT C30 3 C33 C29 C31 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C27 H32 CONECT C27 3 C28 C32 C22 CONECT C22 3 C27 C21 N23 CONECT C21 3 C22 C20 H21 CONECT N23 2 C22 C24 CONECT C24 3 N23 N26 N25 CONECT N26 3 C24 HN26 HN2A CONECT N25 2 C24 C20 CONECT C20 3 C21 N25 O16 CONECT O16 2 C20 C14 CONECT C14 4 O16 C15 C11 H14 CONECT C15 4 C14 F19 F18 F17 CONECT F19 1 C15 CONECT F18 1 C15 CONECT F17 1 C15 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 C3 CONECT C3 3 C8 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 F7 C6 CONECT F7 1 C5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT HO38 1 O38 CONECT H34 1 C34 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H21 1 C21 CONECT HN26 1 N26 CONECT HN2A 1 N26 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 END HET ML0 60 HETSYN ML0 (S)-2-Amino-3-(4-{2-amino-6-[(S)-1-(3'-fluoro-biphenyl- HETSYN 2 ML0 4-yl)-ethoxy]-pyrimidin-4-yl}-phenyl)-propionic acid HETNAM ML0 4-{2-amino-6-[(1R)-2,2,2-trifluoro-1-(3'-fluorobiphenyl HETNAM 2 ML0 -4-yl)ethoxy]pyrimidin-4-yl}-L-phenylalanine FORMUL ML0 C27 H22 F4 N4 O3 RESIDUE ML1 33 CONECT C1 4 C6 N1 H11 H12A CONECT C2 3 C7 N2 H2 CONECT C3 4 O1 H31 H32 H33 CONECT C4 3 C5 N1 O2 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C1 C7 H61 H62 CONECT C8 3 C9 C13 C7 CONECT C9 3 C8 C10 H9 CONECT C12 3 C13 C11 H12 CONECT C13 3 C8 C12 N2 CONECT C7 3 C2 C6 C8 CONECT C10 3 C9 C11 O1 CONECT C11 3 C12 C10 H111 CONECT N1 3 C1 C4 HN1 CONECT N2 3 C2 C13 H16 CONECT O1 2 C3 C10 CONECT O2 1 C4 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H111 1 C11 CONECT HN1 1 N1 CONECT H16 1 N2 END HET ML1 33 HETSYN ML1 Melatonin HETNAM ML1 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide FORMUL ML1 C13 H16 N2 O2 RESIDUE ML2 33 CONECT C2 3 C12 I1 N3 CONECT C4 3 C5 N3 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C9 4 O8 H91 H92 H93 CONECT C12 3 C2 C13 C11 CONECT C13 4 C12 C14 H131 H132 CONECT N15 3 C16 C14 H15 CONECT C16 3 N15 C18 O17 CONECT C18 4 C16 H181 H182 H183 CONECT I1 1 C2 CONECT N3 3 C2 C4 H3 CONECT C7 3 C6 O8 C10 CONECT O8 2 C9 C7 CONECT C10 3 C7 C11 H10 CONECT C11 3 C4 C12 C10 CONECT C14 4 C13 N15 H141 H142 CONECT O17 1 C16 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 N15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H3 1 N3 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 END HET ML2 33 HETNAM ML2 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide FORMUL ML2 C13 H15 I1 N2 O2 RESIDUE ML3 32 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB H17 CONECT SG 2 CB CD CONECT CD 4 SG CE HD H18 CONECT CE 4 CD NZ HE HEA CONECT NZ 4 CE CM1 CM2 CM3 CONECT CM1 4 NZ HM1 HM1A HM1B CONECT CM2 4 NZ HM2 HM2A HM2B CONECT CM3 4 NZ HM3 HM3A HM3B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H19 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HM1 1 CM1 CONECT HM1A 1 CM1 CONECT HM1B 1 CM1 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HM3 1 CM3 CONECT HM3A 1 CM3 CONECT HM3B 1 CM3 CONECT H17 1 CB CONECT H18 1 CD CONECT H19 1 OXT END HET ML3 32 HETNAM ML3 2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-N,N,N-trimeth HETNAM 2 ML3 ylethanaminium FORMUL ML3 C8 H19 N2 O2 S1 1+ RESIDUE ML4 59 CONECT O3 2 C2 HO3 CONECT C2 3 O3 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 N5 C6 H4 CONECT N5 3 C4 HN5 HN5A CONECT C6 4 C4 C7 H6 H6A CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 C13 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT C13 3 C10 N18 C14 CONECT N18 2 C13 C17 CONECT C17 3 N18 C16 H17 CONECT C16 3 C17 N15 N19 CONECT N15 2 C16 C14 CONECT C14 3 C13 N15 H14 CONECT N19 3 C16 C20 HN19 CONECT C20 4 N19 C21 H20 H20A CONECT C21 3 C20 C26 C22 CONECT C26 3 C21 C25 C27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT C27 3 C26 C32 C28 CONECT C32 3 C27 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C27 C29 C33 CONECT C33 4 C28 H33 H33A H33B CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H14 1 C14 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 END HET ML4 59 HETSYN ML4 (S)-2-Amino-3-(4-{5-[(2'-methyl-biphenyl-2-ylmethyl)-am HETSYN 2 ML4 ino]-pyrazin-2-yl}-phenyl)-propionic acid HETNAM ML4 4-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-y HETNAM 2 ML4 l)-L-phenylalanine FORMUL ML4 C27 H26 N4 O2 RESIDUE ML5 50 CONECT O4 2 P1 H1 CONECT P1 4 O4 O2 O3 C16 CONECT O2 2 P1 H2 CONECT O3 1 P1 CONECT C16 4 P1 C15 H3 H4 CONECT C15 4 C16 C14 H5 H6 CONECT C14 4 C15 N2 C13 H7 CONECT N2 3 C14 H8 H9 CONECT C13 3 C14 O1 N1 CONECT O1 1 C13 CONECT N1 3 C13 C5 H11 CONECT C5 3 N1 C4 C6 CONECT C4 3 C5 C3 H12 CONECT C3 3 C4 C2 H13 CONECT C2 3 C3 C1 H14 CONECT C6 3 C5 C1 H15 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 C8 H16 H17 CONECT C8 4 C7 C9 H18 H19 CONECT C9 4 C8 C10 H20 H21 CONECT C10 4 C9 C11 H22 H23 CONECT C11 4 C10 C12 H24 H25 CONECT C12 4 C11 H26 H27 H28 CONECT H1 1 O4 CONECT H2 1 O2 CONECT H3 1 C16 CONECT H4 1 C16 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C14 CONECT H8 1 N2 CONECT H9 1 N2 CONECT H11 1 N1 CONECT H12 1 C4 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C8 CONECT H19 1 C8 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H23 1 C10 CONECT H24 1 C11 CONECT H25 1 C11 CONECT H26 1 C12 CONECT H27 1 C12 CONECT H28 1 C12 END HET ML5 50 HETNAM ML5 {(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosp HETNAM 2 ML5 honic acid FORMUL ML5 C16 H27 N2 O4 P1 RESIDUE ML6 43 CONECT N01 2 C02 C10 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 C10 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 C11 CONECT C09 3 C08 C10 H09 CONECT C10 3 N01 C05 C09 CONECT C11 4 C08 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C21 H15 H15A CONECT C21 3 C15 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 F25 C26 CONECT F25 1 C25 CONECT C26 3 C21 C25 H26 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 END HET ML6 43 HETNAM ML6 7-({[3-(3-fluorophenyl)propyl]amino}methyl)quinolin-2-a HETNAM 2 ML6 mine FORMUL ML6 C19 H20 F1 N3 RESIDUE ML8 51 CONECT C24 3 C25 C23 H24 CONECT C25 3 C24 C14 H25 CONECT C23 3 C24 C22 H23 CONECT C21 3 C14 C22 H21 CONECT C14 3 C25 C21 C10 CONECT C1 3 C6 C2 C9 CONECT C22 3 C23 C21 C26 CONECT C6 3 C1 C13 N5 CONECT C2 3 C1 N3 N7 CONECT C4 3 N5 N3 N20 CONECT C9 3 C1 C10 H9 CONECT C10 3 C14 C9 C11 CONECT C11 3 C10 N7 O12 CONECT C16 4 C17 C15 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C15 4 C16 C8 H15 H15A CONECT C18 4 C17 C8 H18 H18A CONECT C8 4 C15 C18 N7 H8 CONECT C13 4 C6 H13 H13A H13B CONECT C19 4 N20 H19 H19A H231 CONECT C26 4 C22 O27 H26 H26A CONECT N5 2 C6 C4 CONECT N3 2 C2 C4 CONECT N7 3 C2 C11 C8 CONECT N20 3 C4 C19 H241 CONECT O12 1 C11 CONECT O27 2 C26 HO27 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO27 1 O27 CONECT H231 1 C19 CONECT H241 1 N20 END HET ML8 51 HETNAM ML8 8-cyclopentyl-6-[3-(hydroxymethyl)phenyl]-4-methyl-2-(m HETNAM 2 ML8 ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one FORMUL ML8 C21 H24 N4 O2 RESIDUE ML9 58 CONECT C14 3 C15 C13 H14 CONECT C15 3 C14 C16 H15 CONECT C18 3 C13 N17 H18 CONECT C13 3 C14 C18 C9 CONECT C5 3 C6 C4 C10 CONECT C6 3 C5 C21 N1 CONECT C4 3 C5 N3 N7 CONECT C16 3 C15 N17 O19 CONECT C2 3 N1 N3 N12 CONECT C10 3 C5 C9 H10 CONECT C9 3 C13 C10 C8 CONECT C8 3 C9 N7 O11 CONECT C23 4 C24 C22 H23 H23A CONECT C27 4 C26 C22 H27 H27A CONECT C24 4 C23 C25 H24 H24A CONECT C26 4 C27 C25 H26 H26A CONECT C22 4 C23 C27 N7 H22 CONECT C25 4 C24 C26 O28 H25 CONECT C21 4 C6 H21 H21A H21B CONECT C20 4 O19 H20 H20A H20B CONECT C30 4 C29 O31 H30 H30A CONECT C29 4 C30 O28 H29 H29A CONECT N17 2 C18 C16 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT N7 3 C4 C8 C22 CONECT N12 3 C2 HN12 HN1A CONECT O11 1 C8 CONECT O31 2 C30 HO31 CONECT O19 2 C16 C20 CONECT O28 2 C25 C29 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H10 1 C10 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT HO31 1 O31 END HET ML9 58 HETNAM ML9 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-me HETNAM 2 ML9 thoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H) HETNAM 3 ML9 -one FORMUL ML9 C22 H27 N5 O4 RESIDUE MLA 11 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 3 C2 O3A O3B CONECT O3A 1 C3 CONECT O3B 2 C3 H3B CONECT H1A 1 O1A CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H3B 1 O3B END HET MLA 11 HETSYN MLA DICARBOXYLIC ACID C3; PROPANEDIOLIC ACID; METAHNEDICARB HETSYN 2 MLA OXYLIC ACID HETNAM MLA MALONIC ACID FORMUL MLA C3 H4 O4 RESIDUE MLB 45 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C6' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C1' 4 O1' C2' O5' H1' CONECT O1' 2 C1' HO1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 O1 C5' H6' H6'A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT HO1' 1 O1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' END HET MLB 45 HETSYN MLB melibiose HETNAM MLB 6-O-alpha-D-galactopyranosyl-alpha-D-glucopyranose FORMUL MLB C12 H22 O11 RESIDUE MLC 92 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CM1 CONECT P3 4 O3' O31 O32 O33 CONECT O31 2 P3 H31 CONECT O32 2 P3 H32 CONECT O33 1 P3 CONECT CM1 3 S CM2 OM2 CONECT CM2 4 CM1 CM3 HM21 HM22 CONECT CM3 3 CM2 OM3 OM4 CONECT OM2 1 CM1 CONECT OM3 2 CM3 HO3 CONECT OM4 1 CM3 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H31 1 O31 CONECT H32 1 O32 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HO3 1 OM3 END HET MLC 92 HETNAM MLC MALONYL-COENZYME A FORMUL MLC C24 H38 N7 O19 P3 S1 RESIDUE MLD 123 CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAB 3 CAA OAC N2 CONECT OAC 1 CAB CONECT N2 3 CAB C2 HN2 CONECT C2 4 N2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 CA4 CONECT CA4 4 O1 CA5 CA3 HA4 CONECT CA5 4 CA4 OA5 CA6 HA5 CONECT OA5 2 CA5 CA1 CONECT CA6 4 CA5 OA6 HA61 HA62 CONECT OA6 2 CA6 CA1 CONECT CA1 4 OA5 OA6 CA2 HA1 CONECT CA2 4 CA1 NAD CA3 HA2 CONECT NAD 3 CA2 CAE HNAD CONECT CAE 3 NAD CAF OAG CONECT CAF 4 CAE HAF1 HAF2 HAF3 CONECT OAG 1 CAE CONECT CA3 4 CA4 CA2 OAH HA3 CONECT OAH 2 CA3 CAI CONECT CAI 4 OAH CAJ CAL HAI CONECT CAJ 4 CAI HAJ1 HAJ2 HAJ3 CONECT CAL 3 CAI OAM N CONECT OAM 1 CAL CONECT N 3 CAL CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O NAN CONECT O 1 C CONECT NAN 3 C CAO HNAN CONECT CAO 4 NAN CAP CBB HAO CONECT CAP 3 CAO OBA OAQ CONECT OBA 2 CAP HOBA CONECT OAQ 1 CAP CONECT CBB 4 CAO CBC HBB1 HBB2 CONECT CBC 4 CBB CBD HBC1 HBC2 CONECT CBD 3 CBC OBE NBF CONECT OBE 1 CBD CONECT NBF 3 CBD CBG HNBF CONECT CBG 4 NBF CBH CBP HBG CONECT CBH 3 CBG OBI NBJ CONECT OBI 1 CBH CONECT NBJ 3 CBH CBK HNBJ CONECT CBK 4 NBJ CBL CBM HBK CONECT CBL 4 CBK HBL1 HBL2 HBL3 CONECT CBM 3 CBK OBO OBN CONECT OBO 1 CBM CONECT OBN 2 CBM HOBN CONECT CBP 4 CBG CBQ HBP1 HBP2 CONECT CBQ 4 CBP CBR HBQ1 HBQ2 CONECT CBR 4 CBQ CBS HBR1 HBR2 CONECT CBS 4 CBR CBT NBW HBS CONECT CBT 3 CBS OBV OBU CONECT OBV 1 CBT CONECT OBU 2 CBT HOBU CONECT NBW 3 CBS HBW1 HBW2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HNAD 1 NAD CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HA3 1 CA3 CONECT HAI 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HNAN 1 NAN CONECT HAO 1 CAO CONECT HOBA 1 OBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HNBF 1 NBF CONECT HBG 1 CBG CONECT HNBJ 1 NBJ CONECT HBK 1 CBK CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBL3 1 CBL CONECT HOBN 1 OBN CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBS 1 CBS CONECT HOBU 1 OBU CONECT HBW1 1 NBW CONECT HBW2 1 NBW END HET MLD 123 HETSYN MLD 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACE HETSYN 2 MLD TAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BET HETSYN 3 MLD A-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMIN HETSYN 4 MLD OPIMELYL-D-ALANINE HETNAM MLD GLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-L-ALA-GAMMA-D-GLU-M HETNAM 2 MLD ESO-A2PM-D-ALA FORMUL MLD C37 H59 N7 O20 RESIDUE MLE 25 CONECT N 3 CN CA H CONECT CN 4 N HN1 HN2 HN3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET MLE 25 HETNAM MLE N-METHYLLEUCINE FORMUL MLE C7 H15 N1 O2 RESIDUE MLG 32 CONECT C06 3 C05 C01 H06 CONECT C05 3 C06 C04 H05 CONECT C04 3 C05 CL08 C03 CONECT CL08 1 C04 CONECT C03 3 C04 C02 H03 CONECT C02 3 C03 CL07 C01 CONECT CL07 1 C02 CONECT C01 3 C06 C02 O09 CONECT O09 2 C01 C10 CONECT C11 4 C10 C12 H111 H112 CONECT C10 4 O09 C11 H101 H102 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C17 C14 CONECT C17 4 N13 H171 H172 H173 CONECT C14 4 N13 C15 H141 H142 CONECT C15 2 C14 C16 CONECT C16 2 C15 H16 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H03 1 C03 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 END HET MLG 32 HETSYN MLG N-METHYL-N-PROPARGYL-3-(2,4-DICHLOROPHENOXY)PROPYLAMINE HETNAM MLG N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNY HETNAM 2 MLG LAMINE FORMUL MLG C13 H15 Cl2 N1 O1 RESIDUE MLI 9 CONECT C1 4 C2 C3 H11 H12 CONECT C2 3 C1 O6 O7 CONECT C3 3 C1 O8 O9 CONECT O6 1 C2 CONECT O7 1 C2 CONECT O8 1 C3 CONECT O9 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 END HET MLI 9 HETNAM MLI MALONATE ION FORMUL MLI C3 H2 O4 2- RESIDUE MLK 99 CONECT O8 1 C8 CONECT C8 3 O8 C9 N7 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 3 C10 O11 N7 CONECT O11 1 C11 CONECT N7 3 C8 C11 C6 CONECT C6 3 N7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C13 CONECT C13 3 C1 O13 O14 CONECT O13 1 C13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 C21 C17 C23 CONECT C21 4 C16 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 O19 C18 H19 CONECT O19 2 C19 C22 CONECT C22 4 O19 H221 H222 H223 CONECT C18 4 C19 C17 C26 C30 CONECT C17 4 C16 C18 C28 H17 CONECT C26 4 C18 N23 C27 H26 CONECT N23 3 C26 C24 C23 CONECT C24 4 N23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C23 4 C16 N23 H231 H232 CONECT C30 4 C18 C33 C31 H30 CONECT C33 4 C30 C34 H331 H332 CONECT C34 4 C33 C35 C38 H34 CONECT C35 4 C34 O35 C36 H35 CONECT O35 2 C35 C37 CONECT C37 4 O35 H371 H372 H373 CONECT C36 4 C35 C32 H361 H362 CONECT C31 4 C30 C38 C32 H31 CONECT C38 4 C34 C31 O38 H38 CONECT O38 2 C38 C39 CONECT C39 4 O38 H391 H392 H393 CONECT C32 4 C36 C31 O32 C27 CONECT O32 2 C32 H32 CONECT C27 4 C26 C32 O27 C28 CONECT O27 2 C27 H27 CONECT C28 4 C17 C27 O28 H28 CONECT O28 2 C28 C29 CONECT C29 4 O28 H291 H292 H293 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H31 1 C31 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H32 1 O32 CONECT H27 1 O27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET MLK 99 HETNAM MLK METHYLLYCACONITINE FORMUL MLK C37 H50 N2 O10 RESIDUE MLL 25 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD21 HD22 HD23 CONECT CD1 4 CG HD11 HD12 HD13 CONECT C 3 CA O O9 CONECT O 1 C CONECT O9 2 C C10 CONECT C10 4 O9 H101 H102 H103 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MLL 25 HETNAM MLL METHYL L-LEUCINATE FORMUL MLL C7 H15 N1 O2 RESIDUE MLM 12 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 O3 N6 CONECT O3 1 C3 CONECT N6 3 C3 H6N1 H6N2 CONECT H1 1 O1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET MLM 12 HETNAM MLM 3-AMINO-3-OXOPROPANOIC ACID FORMUL MLM C3 H5 N1 O3 RESIDUE MLN 58 CONECT O3 2 P1 HOP3 CONECT P1 4 O3 O1 O2 O4 CONECT O1 1 P1 CONECT O2 2 P1 C5 CONECT O4 2 P1 HOP4 CONECT C5 4 O2 C6 C7 HC51 CONECT C6 3 C5 O11 N12 CONECT C7 4 C5 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 H101 H102 H103 CONECT O11 1 C6 CONECT N12 3 C6 C13 HN12 CONECT C13 4 N12 C14 C18 HC13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C17 HC15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 3 C13 N19 O20 CONECT N19 3 C18 C21 HN19 CONECT O20 1 C18 CONECT C21 3 N19 C22 C26 CONECT C22 3 C21 C23 HC22 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 C25 N27 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C21 C25 HC26 CONECT N27 3 C24 O28 O29 CONECT O28 1 N27 CONECT O29 1 N27 CONECT HOP3 1 O3 CONECT HOP4 1 O4 CONECT HC51 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN12 1 N12 CONECT HC13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HC15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN19 1 N19 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT HC25 1 C25 CONECT HC26 1 C26 END HET MLN 58 HETNAM MLN (S)-2-(PHOSPHONOXY)CAPROYL-L-LEUCYL-P-NITROANILIDE FORMUL MLN C18 H28 N3 O8 P1 RESIDUE MLO 38 CONECT CAA 3 CAE HAA HAAA CONECT CAB 3 CAF HAB HABA CONECT OAC 2 CAO HOAC CONECT OAD 2 CAP HOAD CONECT CAE 3 CAA CAM HAE CONECT CAF 3 CAB CAN HAF CONECT CAG 3 CAI CAO HAG CONECT CAH 3 CAJ CAP HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 3 CAH CAR HAJ CONECT CAK 3 CAQ CAS HAK CONECT CAL 3 CAR CAT HAL CONECT CAM 4 CAE CAQ HAM HAMA CONECT CAN 4 CAF CAR HAN HANA CONECT CAO 3 OAC CAG CAS CONECT CAP 3 OAD CAH CAT CONECT CAQ 3 CAI CAK CAM CONECT CAR 3 CAJ CAL CAN CONECT CAS 3 CAK CAO CAT CONECT CAT 3 CAL CAP CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN END HET MLO 38 HETSYN MLO magnolol HETNAM MLO 5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol FORMUL MLO C18 H18 O2 RESIDUE MLP 15 CONECT C1 4 C2 C3 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C1 C2 N4 P5 CONECT N4 3 C3 HN41 HN42 CONECT P5 4 C3 O6 O7 O8 CONECT O6 2 P5 HO6 CONECT O7 1 P5 CONECT O8 1 P5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO6 1 O6 END HET MLP 15 HETNAM MLP 1-AMINOCYCLOPROPYLPHOSPHONATE FORMUL MLP C3 H7 N1 O3 P1 1- RESIDUE MLR 66 CONECT C1A 4 C2A O1X O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1X 2 C1A H1X CONECT O2A 2 C2A HOA2 CONECT O3A 2 C3A HOA3 CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HOA6 CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HOB2 CONECT O3B 2 C3B HOB3 CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HOB6 CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O2C 2 C2C HOC2 CONECT O3C 2 C3C HOC3 CONECT O4C 2 C4C HOC4 CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HOC6 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H1X 1 O1X CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT HOA6 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOB6 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC2 1 O2C CONECT HOC3 1 O3C CONECT HOC4 1 O4C CONECT HOC6 1 O6C END HET MLR 66 HETSYN MLR AMYLOTRIOSE HETNAM MLR MALTOTRIOSE FORMUL MLR C18 H32 O16 RESIDUE MLT 15 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 H6 CONECT C2 4 C1 O3 C3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 O5 CONECT O4 1 C4 CONECT O5 2 C4 HO5 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO5 1 O5 CONECT H6 1 O2 END HET MLT 15 HETSYN MLT (2R)-2-HYDROXYBUTANEDIOIC ACID; 2-HYDROXY-SUCCINIC ACID HETNAM MLT D-MALATE FORMUL MLT C4 H6 O5 RESIDUE MLU 25 CONECT N 3 CN CA H CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT H 1 N CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 END HET MLU 25 HETNAM MLU N-methyl-D-leucine FORMUL MLU C7 H15 N1 O2 RESIDUE MLY 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CH1 CH2 CONECT CH1 4 NZ HH11 HH12 HH13 CONECT CH2 4 NZ HH21 HH22 HH23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH13 1 CH1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HXT 1 OXT END HET MLY 30 HETNAM MLY N-DIMETHYL-LYSINE FORMUL MLY C8 H18 N2 O2 RESIDUE MLZ 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE CM HZ CONECT CM 4 NZ HCM1 HCM2 HCM3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HCM3 1 CM CONECT HXT 1 OXT END HET MLZ 27 HETNAM MLZ N-METHYL-LYSINE FORMUL MLZ C7 H16 N2 O2 RESIDUE MM0 62 CONECT C1 3 C2 C3 C CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C15 H3 CONECT C5 3 C6 C14 C9A CONECT C6 3 C5 C7 N1 CONECT C8 3 C7 C4A H8 CONECT C9 3 C4A C10A H9 CONECT C10 3 C11 C10A H10 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C8A H13 CONECT C4 3 C2 C16 H4 CONECT C7 3 C6 C8 H7 CONECT C11 3 C10 C12 C20 CONECT N1 2 C6 C16 CONECT C14 3 C5 C15 H14 CONECT C15 3 C3 C14 C16 CONECT N2 3 C17 C HN2 CONECT C16 3 C4 N1 C15 CONECT C17 4 N2 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT N3 3 C20 C21 HN3 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C11 N3 H20 H20A CONECT C21 4 N3 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT C 4 C1 N2 H HA CONECT C4A 3 C8 C9 C9A CONECT C9A 3 C5 C4A N CONECT C10A 3 C9 C10 C8A CONECT C8A 3 C13 C10A N CONECT N 2 C9A C8A CONECT H 1 C CONECT HA 1 C CONECT H2 1 C2 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H20A 1 C20 CONECT HN3 1 N3 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN2 1 N2 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21A 1 C21 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET MM0 62 HETNAM MM0 N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethan HETNAM 2 MM0 ediyl)dipropan-1-amine FORMUL MM0 C28 H30 N4 RESIDUE MM1 39 CONECT CU1 4 N4 N7 N11 N14 CONECT C1 4 C2 N14 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 4 CU1 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 4 CU1 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 4 CU1 C10 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 4 CU1 C1 C13 H14 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 END HET MM1 39 HETSYN MM1 CU-CYCLAM HETNAM MM1 1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II) FORMUL MM1 C10 H24 Cu1 N4 RESIDUE MM2 92 CONECT CU1 4 N4 N7 N11 N14 CONECT C1 4 C2 N14 H11A H12 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 4 CU1 C3 C5 C28 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 4 CU1 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 4 CU1 C10 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 4 CU1 C1 C13 H14 CONECT CU2 4 N1 N2 N3 N5 CONECT C4 4 C7 N5 H41 H42 CONECT C7 4 C4 C11 H71 H72 CONECT C11 4 C7 N1 H111 H112 CONECT N1 4 CU2 C11 C14 C27 CONECT C14 4 N1 C15 H141 H142 CONECT C15 4 C14 N2 H151 H152 CONECT N2 4 CU2 C15 C16 HN2 CONECT C16 4 N2 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N3 H181 H182 CONECT N3 4 CU2 C18 C19 HN3 CONECT C19 4 N3 C20 H191 H192 CONECT C20 4 C19 N5 H201 H202 CONECT N5 4 CU2 C4 C20 HN5 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C28 CONECT C26 3 C21 C25 H26 CONECT C27 4 N1 C22 H271 H272 CONECT C28 4 N4 C25 H281 H282 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN2 1 N2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN3 1 N3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN5 1 N5 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 END HET MM2 92 HETSYN MM2 CU-BICYCLAM HETNAM MM2 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA HETNAM 2 MM2 -CYCLOTETRADECANE]CU(II)2 FORMUL MM2 C28 H54 Cu2 N8 RESIDUE MM3 46 CONECT C1 3 C2 C6 S9 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT O7 2 C4 C8 CONECT C8 4 O7 H81 H82 H83 CONECT S9 4 C1 O10 O11 N12 CONECT O10 1 S9 CONECT O11 1 S9 CONECT N12 3 S9 C13 C18 CONECT C13 4 N12 C14 C H131 CONECT C14 4 C13 S15 C19 C20 CONECT S15 2 C14 C16 CONECT C16 4 S15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 N12 C17 H181 H182 CONECT C19 4 C14 H191 H192 H193 CONECT C20 4 C14 H201 H202 H203 CONECT C 3 C13 NA OB CONECT NA 3 C OA HNA CONECT OA 2 NA HOA CONECT OB 1 C CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HNA 1 NA CONECT HOA 1 OA END HET MM3 46 HETNAM MM3 N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-H HETNAM 2 MM3 EXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE FORMUL MM3 C15 H22 N2 O5 S2 RESIDUE MM4 3 CONECT MO 2 OM1 OM2 CONECT OM1 1 MO CONECT OM2 1 MO END HET MM4 3 HETNAM MM4 MOLYBDENUM (IV) OXIDE FORMUL MM4 Mo1 O2 RESIDUE MM5 86 CONECT C13 4 N14 C12 H131 H132 CONECT N14 3 C13 C1 NI1 CONECT C1 4 N14 C2 H11 H12 CONECT NI1 4 N14 N11 N7 N4 CONECT C12 4 C13 N11 H121 H122 CONECT N11 3 NI1 C12 C10 CONECT C10 4 N11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 N7 H81 H82 CONECT N7 3 NI1 C8 C6 CONECT C6 4 N7 C5 H61 H62 CONECT C5 4 C6 N4 H51 H52 CONECT N4 4 NI1 C5 C3 C28 CONECT C3 4 N4 C2 H31 H32 CONECT C2 4 C1 C3 H21 H22 CONECT C4 3 C7 C16 H4 CONECT C7 3 C4 C11 H7 CONECT C11 3 C7 C14 C28 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C4 C15 C17 CONECT C17 4 C16 N1 H171 H172 CONECT N1 4 C17 C18 C27 NI2 CONECT C18 4 N1 C19 H181 H182 CONECT C19 4 C18 N2 H191 H192 CONECT N2 3 C19 C20 NI2 CONECT C20 4 N2 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N3 H221 H222 CONECT N3 3 C22 C23 NI2 CONECT C23 4 N3 C24 H231 H232 CONECT C24 4 C23 N5 H241 H242 CONECT N5 3 C24 C25 NI2 CONECT C25 4 N5 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 N1 C26 H271 H272 CONECT NI2 4 N1 N2 N3 N5 CONECT C28 4 N4 C11 H281 H282 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET MM5 86 HETSYN MM5 NICKEL(II)XYLYLBICYCLAM HETNAM MM5 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA HETNAM 2 MM5 CYCLOTETRADECANE]NI(II) FORMUL MM5 C28 H48 N8 Ni2 RESIDUE MM6 35 CONECT C13 4 N14 C12 H131 H132 CONECT N14 3 C13 C1 NI1 CONECT C1 4 N14 C2 H11 H12 CONECT NI1 4 N14 N11 N7 N4 CONECT C12 4 C13 N11 H121 H122 CONECT N11 3 NI1 C12 C10 CONECT C10 4 N11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 N7 H81 H82 CONECT N7 3 NI1 C8 C6 CONECT C6 4 N7 C5 H61 H62 CONECT C5 4 C6 N4 H51 H52 CONECT N4 3 NI1 C5 C3 CONECT C3 4 N4 C2 H31 H32 CONECT C2 4 C1 C3 H21 H22 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 END HET MM6 35 HETSYN MM6 NICKEL(II)(CYCLAM) HETNAM MM6 NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE) FORMUL MM6 C10 H20 N4 Ni1 RESIDUE MM7 40 CONECT P 4 OP2 OP3 O5' OP1 CONECT C1 3 C2 C6 C1' CONECT O1 2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 O1 C5 CONECT C7 4 C4 H17 H27 H37 CONECT C8 4 O1 H18 H28 H38 CONECT C1' 4 C1 C2' O4' H1' CONECT OP2 2 P HOP2 CONECT C2' 4 C1' C3' H12' H22' CONECT OP3 2 P HOP3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H15' H25' CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H37 1 C7 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H38 1 C8 CONECT H1' 1 C1' CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HO3' 1 O3' CONECT OP1 1 P END HET MM7 40 HETNAM MM7 (1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5 HETNAM 2 MM7 -O-phosphono-D-erythro-pentitol FORMUL MM7 C13 H19 O7 P1 RESIDUE MM9 69 CONECT C1 4 C2 C6 C8 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C1 C5 H61C H62C CONECT N7 3 C8 C28 H7 CONECT C8 4 C1 N7 C9 H8 CONECT C9 3 C8 O0 N11 CONECT O0 1 C9 CONECT N11 3 C9 C12 C27 CONECT C12 4 N11 C13 C26 H22 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 HA CONECT C23 3 C20 N24 N25 CONECT N24 2 C23 H24 CONECT N25 3 C23 H251 H252 CONECT C26 4 C12 C27 H261 H262 CONECT C27 4 N11 C26 H271 H272 CONECT C28 4 N7 C29 H281 H282 CONECT C10 4 N2 H101 H102 H103 CONECT C29 3 C28 O30 N2 CONECT O30 1 C29 CONECT C30 4 N2 H301 H302 H303 CONECT N2 3 C10 C29 C30 CONECT H22 1 C12 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H8 1 C8 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H7 1 N7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT HA 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H24 1 N24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET MM9 69 HETNAM MM9 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cycloh HETNAM 2 MM9 exyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino] HETNAM 3 MM9 ethanoyl]azetidine-2-carboxamide FORMUL MM9 C24 H36 N6 O3 RESIDUE MMA 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O1 H71 H72 H73 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MMA 27 HETNAM MMA O1-METHYL-MANNOSE FORMUL MMA C7 H14 O6 RESIDUE MMB 60 CONECT C1 4 C2 C7 H11A H12A CONECT C2 4 C1 C4 C6 H2 CONECT C4 3 C2 C32 N4 CONECT C6 3 C2 O2 O3 CONECT O2 2 C6 HO2 CONECT O3 1 C6 CONECT C7 3 C1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O4 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O4 2 C10 C13 CONECT C13 4 O4 C14 H131 H132 CONECT C14 3 C13 C15 N1 CONECT C15 3 C14 O5 C5 CONECT O5 2 C15 C3 CONECT C3 3 O5 N1 C18 CONECT N1 2 C14 C3 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C3 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C26 4 C29 O1 H261 H262 CONECT C28 4 C29 H281 H282 H283 CONECT C29 4 C26 C28 H291 H292 CONECT C32 4 C4 H321 H322 H323 CONECT N4 2 C4 O1 CONECT O1 2 C26 N4 CONECT C5 4 C15 H51 H52 H53 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET MMB 60 HETSYN MMB (R,E)-2-(4-((5-METHYL-2-PHENYLOXAZOL-4-YL)METHOXY)BENZY HETSYN 2 MMB L)-3-(PROPOXYIMINO)BUTANOIC ACID HETNAM MMB (2R,3E)-2-{4-[(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)METHOX HETNAM 2 MMB Y]BENZYL}-3-(PROPOXYIMINO)BUTANOIC ACID FORMUL MMB C25 H28 N2 O5 RESIDUE MMC 5 CONECT HG 1 C CONECT C 4 HG H1 H2 H3 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C END HET MMC 5 HETNAM MMC METHYL MERCURY ION FORMUL MMC C1 H3 Hg1 1+ RESIDUE MMD 45 CONECT C1 4 C2 N6 H1 H1A CONECT C2 4 C1 O3 H2 H2A CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 H4 H4A CONECT C5 4 C4 N6 H5 H5A CONECT N6 3 C1 C5 C7 CONECT C7 3 N6 N8 N9 CONECT N8 2 C7 C19 CONECT N9 2 C7 C10 CONECT C10 3 N9 N11 C18 CONECT N11 3 C10 S12 C16 CONECT S12 4 N11 C13 O14 O15 CONECT C13 4 S12 H13 H13A H13B CONECT O14 1 S12 CONECT O15 1 S12 CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 3 C10 C17 C19 CONECT C19 3 N8 C18 C20 CONECT C20 3 C19 C21 C28 CONECT C21 3 C20 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 N22 N24 N27 CONECT N24 3 C23 HN24 HN2A CONECT N27 2 C23 C28 CONECT C28 3 C20 N27 H28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT HN24 1 N24 CONECT HN2A 1 N24 CONECT H28 1 C28 END HET MMD 45 HETNAM MMD 5-(7-Methanesulfonyl-2-morpholin-4-yl-6,7-dihydro-5H-py HETNAM 2 MMD rrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine FORMUL MMD C15 H19 N7 O3 S1 RESIDUE MME 23 CONECT N 3 CA CM H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT CM 4 N HM1 HM2 HM3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MME 23 HETNAM MME N-METHYL METHIONINE FORMUL MME C6 H13 N1 O2 S1 RESIDUE MMF 65 CONECT O2B 2 PB H1 CONECT PB 4 O2B O1B O3B O3A CONECT O1B 1 PB CONECT O3B 2 PB C1Q CONECT C1Q 4 O3B O5Q C2Q H2 CONECT O5Q 2 C1Q C5Q CONECT C5Q 4 O5Q C6Q C4Q H3 CONECT C6Q 4 C5Q H4 H5 H6 CONECT C4Q 4 C5Q O4Q C3Q H7 CONECT O4Q 2 C4Q H8 CONECT C3Q 4 C4Q N3Q C2Q H9 CONECT N3Q 3 C3Q C2M H10 CONECT C2M 4 N3Q H12 H13 H14 CONECT C2Q 4 C1Q C3Q O2Q H15 CONECT O2Q 2 C2Q H16 CONECT O3A 2 PB PA CONECT PA 4 O3A O2A O1A O5' CONECT O2A 2 PA H17 CONECT O1A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H18 H19 CONECT C4' 4 C5' O4' C3' H20 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N1 H21 CONECT C2' 4 C1' C3' H22 H23 CONECT C3' 4 C4' C2' O3' H24 CONECT O3' 2 C3' H25 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H26 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H27 H28 H29 CONECT C6 3 N1 C5 H30 CONECT H1 1 O2B CONECT H2 1 C1Q CONECT H3 1 C5Q CONECT H4 1 C6Q CONECT H5 1 C6Q CONECT H6 1 C6Q CONECT H7 1 C4Q CONECT H8 1 O4Q CONECT H9 1 C3Q CONECT H10 1 N3Q CONECT H12 1 C2M CONECT H13 1 C2M CONECT H14 1 C2M CONECT H15 1 C2Q CONECT H16 1 O2Q CONECT H17 1 O2A CONECT H18 1 C5' CONECT H19 1 C5' CONECT H20 1 C4' CONECT H21 1 C1' CONECT H22 1 C2' CONECT H23 1 C2' CONECT H24 1 C3' CONECT H25 1 O3' CONECT H26 1 N3 CONECT H27 1 C5M CONECT H28 1 C5M CONECT H29 1 C5M CONECT H30 1 C6 END HET MMF 65 HETNAM MMF dTDP-3-N-methylamino-3,6-dideoxygalactose FORMUL MMF C17 H29 N3 O14 P2 RESIDUE MMG 38 CONECT C4 3 C13 C2 H4 CONECT C5 3 C13 C3 H5 CONECT C6 3 C8 C14 H6 CONECT C7 3 C9 C14 H7 CONECT C8 3 C6 C15 H8 CONECT C10 3 C17 C16 H10 CONECT C13 3 C4 C5 C16 CONECT C15 3 C8 C20 C9 CONECT C17 3 C10 C18 C19 CONECT C20 3 C15 O23 O24 CONECT C1 3 C2 C3 H1 CONECT C2 3 C4 C1 H2 CONECT C3 3 C5 C1 H3 CONECT C9 3 C7 C15 H9 CONECT C11 3 C18 N21 H11 CONECT C12 3 C16 N22 H12 CONECT C14 3 C6 C7 C18 CONECT C16 3 C10 C13 C12 CONECT C18 3 C17 C11 C14 CONECT C19 3 C17 N21 N22 CONECT N21 3 C11 C19 HN21 CONECT N22 2 C12 C19 CONECT O23 1 C20 CONECT O24 2 C20 HO24 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO24 1 O24 CONECT HN21 1 N21 END HET MMG 38 HETNAM MMG 4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid FORMUL MMG C20 H14 N2 O2 RESIDUE MMH 52 CONECT CBC 4 CBB HBC HBCA HBCB CONECT CBB 3 CBC OBD NBA CONECT OBD 1 CBB CONECT NBA 3 CBB CAY HNBA CONECT CAY 3 NBA CAZ CAX CONECT CAZ 3 CAY CAS HAZ CONECT CAX 3 CAY CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAW CAS HAV CONECT CAS 3 CAZ CAV NAR CONECT NAR 3 CAS CAG HNAR CONECT CAG 3 NAR OAQ CAD CONECT OAQ 1 CAG CONECT CAD 3 CAG CAE CAC CONECT CAE 3 CAD CAF NAA CONECT CAF 4 CAE HAF HAFA HAFB CONECT NAA 2 CAE NAB CONECT NAB 3 NAA CAC HNAB CONECT CAC 3 CAD NAB NAH CONECT NAH 3 CAC NAI HNAH CONECT NAI 2 NAH CAJ CONECT CAJ 3 NAI CAL HAJ CONECT CAL 3 CAJ CAK CAM CONECT CAK 3 CAL CAP HAK CONECT CAP 3 CAK CAO HAP CONECT CAO 3 CAP OAT CAN CONECT OAT 2 CAO CAU CONECT CAU 4 OAT HAU HAUA HAUB CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAL CAN HAM CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HNBA 1 NBA CONECT HAZ 1 CAZ CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HNAR 1 NAR CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HNAB 1 NAB CONECT HNAH 1 NAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAP 1 CAP CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAUB 1 CAU CONECT HAN 1 CAN CONECT HAM 1 CAM END HET MMH 52 HETSYN MMH (E)-N-(3-Acetamidophenyl)-5-(2-(4-methoxybenzylidene)hy HETSYN 2 MMH drazinyl)-3-methyl-1H-pyrazole-4-carboxamide HETNAM MMH N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)m HETNAM 2 MMH ethylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamid HETNAM 3 MMH e FORMUL MMH C21 H22 N6 O3 RESIDUE MMI 114 CONECT C11 4 C12 N1 C15 H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT N1 3 C11 C16 HN1 CONECT C16 3 N1 O12 O13 CONECT O12 1 C16 CONECT O13 2 C16 C17 CONECT C17 4 O13 C28 H171 H172 CONECT C15 3 C11 O11 N21 CONECT O11 1 C15 CONECT N21 3 C15 C21 H2 CONECT C21 4 N21 C22 C29 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 O22 N22 CONECT O22 1 C23 CONECT N22 3 C23 C24 H22 CONECT C29 3 C21 O21 N3 CONECT O21 1 C29 CONECT C28 4 C17 C27 H281 H282 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 N22 C25 H241 H242 CONECT N3 3 C29 C31 HN3 CONECT C31 4 N3 C32 C33 H1 CONECT C32 4 C31 O31 C37 H32 CONECT O31 2 C32 H31 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 4 C32 C38 H371 H372 CONECT C38 4 C37 C39 C30 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C30 3 C38 O32 N4 CONECT O32 1 C30 CONECT N4 3 C30 C41 HN4 CONECT C41 4 N4 C42 C45 H41 CONECT C42 4 C41 C44 C43 H42 CONECT C45 3 C41 O4 N5 CONECT O4 1 C45 CONECT C44 4 C42 H441 H442 H443 CONECT C43 4 C42 H431 H432 H433 CONECT N5 3 C45 C51 HN5 CONECT C51 4 N5 C52 H511 H512 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 H57 CONECT C56 3 C57 C55 H56 CONECT C55 3 C56 C54 H55 CONECT C54 3 C55 C53 H54 CONECT C53 3 C52 C54 H53 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN1 1 N1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H2 1 N21 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H22 1 N22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN3 1 N3 CONECT H1 1 C31 CONECT H32 1 C32 CONECT H31 1 O31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HN4 1 N4 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT HN5 1 N5 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H57 1 C57 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H54 1 C54 CONECT H53 1 C53 END HET MMI 114 HETSYN MMI MMI-175 HETNAM MMI N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METH HETNAM 2 MMI YLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]- HETNAM 3 MMI (4S,7S)-4-ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYC HETNAM 4 MMI LOHEXADECANE-7-CARBOXAMIDE FORMUL MMI C38 H62 N6 O8 RESIDUE MMJ 29 CONECT C15 4 C10 H1 H2 H3 CONECT C10 3 C15 C9 N11 CONECT C9 3 C10 C12 S8 CONECT C12 4 C9 N13 H4 H5 CONECT N13 3 C12 C14 H6 CONECT C14 4 N13 H8 H9 H10 CONECT S8 2 C9 C7 CONECT N11 2 C10 C7 CONECT C7 3 S8 N11 C2 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 H11 CONECT C4 3 C3 C5 H12 CONECT C5 3 C4 C6 H13 CONECT C6 3 C5 C1 H14 CONECT C1 3 C2 C6 H15 CONECT H1 1 C15 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 N13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C1 END HET MMJ 29 HETNAM MMJ N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanam HETNAM 2 MMJ ine FORMUL MMJ C12 H14 N2 S1 RESIDUE MMK 44 CONECT OAT 2 CAS HAT CONECT CAS 3 OAT OAU CAO CONECT OAU 1 CAS CONECT CAO 3 CAS CAN CAP CONECT CAN 3 CAO CAM HAN CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP NAR HAQ CONECT NAR 2 CAQ CAM CONECT CAM 3 CAN NAR CAL CONECT CAL 4 CAM N HAL1 HAL2 CONECT N 3 CAL CA H CONECT CA 4 N C HA1C HA2C CONECT C 3 CA O NAC CONECT O 1 C CONECT NAC 3 C CAB CAD CONECT CAB 4 NAC CAA HAB1 HAB2 CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAD 3 NAC CAE HAD CONECT CAE 3 CAD NAF HAE CONECT NAF 3 CAE CAH CAG CONECT CAH 4 NAF HAH1 HAH2 HAH3 CONECT CAG 4 NAF HAG1 HAG2 HAG3 CONECT HAT 1 OAT CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT H 1 N CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAE 1 CAE CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG END HET MMK 44 HETNAM MMK 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-o HETNAM 2 MMK xoethyl)amino]methyl}pyridine-4-carboxylic acid FORMUL MMK C15 H22 N4 O3 RESIDUE MML 24 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 3 C5 C10 H9 CONECT C10 3 C2 C9 H10 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET MML 24 HETSYN MML p-cymene HETNAM MML 1-methyl-4-(1-methylethyl)benzene FORMUL MML C10 H14 RESIDUE MMM 40 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 NA H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT NA 2 C4A CAA CONECT CAA 4 NA CBA CAB CA CONECT CBA 4 CAA OGA HBA1 HBA2 CONECT OGA 2 CBA HGA CONECT CAB 4 CAA HAB1 HAB2 HAB3 CONECT CA 3 CAA OA OXT CONECT OA 2 CA HOA CONECT OXT 1 CA CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT H4A 1 C4A CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HGA 1 OGA CONECT HOA 1 OA CONECT HO3 1 O3 END HET MMM 40 HETNAM MMM (S,E)-3-HYDROXY-2-((3-HYDROXY-2-METHYL-5-(PHOSPHONOOXYM HETNAM 2 MMM ETHYL)PYRIDIN-4-YL)METHYLENEAMINO)-2-METHYLPROPANOIC AC HETNAM 3 MMM ID FORMUL MMM C12 H17 N2 O8 P1 RESIDUE MMN 34 CONECT C8 4 C7 H81 H82 H83 CONECT C7 4 C8 O7 N1 H7 CONECT O7 2 C7 HO7 CONECT N1 3 C7 C2 HN1 CONECT C2 4 N1 C1 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET MMN 34 HETSYN MMN N-ACETYLMANNOSAMINITOL HETNAM MMN 5-DEOXY-5-{[(1S)-1-HYDROXYETHYL]AMINO}-D-GLUCITOL FORMUL MMN C8 H19 N1 O6 RESIDUE MMO 29 CONECT N 3 CA CN H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ HH21 HH22 CONECT NH1 2 CZ HH11 CONECT CN 4 N HC1 HC2 HC3 CONECT H2 1 N CONECT HA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HH11 1 NH1 CONECT HC1 1 CN CONECT HC2 1 CN CONECT HC3 1 CN CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HE 1 NE END HET MMO 29 HETNAM MMO N~2~-methyl-L-arginine FORMUL MMO C7 H16 N4 O2 RESIDUE MMP 83 CONECT C1 4 N1 H11 H12 H13 CONECT N1 3 C1 C11 C14 CONECT C11 3 N1 C12 C45 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 C17 CONECT C14 3 N1 C13 C15 CONECT C15 3 C14 C21 H15 CONECT C16 4 C12 H161 H162 H163 CONECT C17 4 C13 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT N2 2 C21 C24 CONECT C21 3 C15 N2 C22 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 C27 CONECT C24 3 N2 C23 C25 CONECT C25 3 C24 C31 H25 CONECT C26 4 C22 H261 H262 H263 CONECT C27 4 C23 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT N3 3 C31 C34 HN3 CONECT C31 3 C25 N3 C32 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 C37 CONECT C34 3 N3 C33 C35 CONECT C35 3 C34 C41 H35 CONECT C36 4 C32 H361 H362 H363 CONECT C37 4 C33 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O31 O32 CONECT O31 2 C39 HO31 CONECT O32 1 C39 CONECT N4 2 C41 C44 CONECT C41 3 C35 N4 C42 CONECT C42 3 C41 C43 C47 CONECT C43 3 C42 C44 C46 CONECT C44 3 N4 C43 C45 CONECT C45 3 C11 C44 H45 CONECT C46 4 C43 H461 H462 H463 CONECT C47 4 C42 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 3 C48 O41 O42 CONECT O41 2 C49 HO41 CONECT O42 1 C49 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN3 1 N3 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HO31 1 O31 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HO41 1 O41 END HET MMP 83 HETNAM MMP N-METHYLMESOPORPHYRIN FORMUL MMP C35 H40 N4 O4 RESIDUE MMQ 9 CONECT S1 2 C1P HS1 CONECT P 4 O1P O2P O3P C1P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 1 P CONECT C1P 4 S1 P HC11 HC12 CONECT HS1 1 S1 CONECT HC11 1 C1P CONECT HC12 1 C1P END HET MMQ 9 HETNAM MMQ MERCAPTOMETHYL PHOSPHONATE FORMUL MMQ C1 H3 O3 P1 S1 2- RESIDUE MMR 42 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C8 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C10 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 4 O1 H7 H7A H7B CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 O3 C11 C12 H10 CONECT C11 3 C10 O11 O12 CONECT O11 1 C11 CONECT C12 4 C10 H12 H12A H12B CONECT O12 2 C11 HO12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HO12 1 O12 END HET MMR 42 HETSYN MMR 1-O-METHYL-N-ACETYL-MURAMIC ACID HETNAM MMR methyl 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deox HETNAM 2 MMR y-beta-D-glucopyranoside FORMUL MMR C12 H21 N1 O8 RESIDUE MMT 39 CONECT C3X 4 NP HC31 HC32 HC33 CONECT NP 3 C3X CP O5' CONECT CP 4 NP HNP1 HNP2 HNP3 CONECT O5' 2 NP C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N1 H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C5M 4 C5 H71 H72 H73 CONECT HC31 1 C3X CONECT HC32 1 C3X CONECT HC33 1 C3X CONECT HNP1 1 CP CONECT HNP2 1 CP CONECT HNP3 1 CP CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M END HET MMT 39 HETNAM MMT 5'-O-(DIMETHYLAMINO)-THYMIDINE FORMUL MMT C12 H19 N3 O5 RESIDUE MMU 14 CONECT N1 3 CAA CAF HN1 CONECT N2 3 CAB CAF HN2 CONECT CAA 4 N1 HAA HAAA HAAB CONECT CAB 4 N2 HAB HABA HABB CONECT OAC 1 CAF CONECT CAF 3 N1 N2 OAC CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB END HET MMU 14 HETNAM MMU 1,3-dimethylurea FORMUL MMU C3 H8 N2 O1 RESIDUE MMV 50 CONECT C1 3 N2 C6 N7 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N8 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C9 CONECT C6 3 C1 C5 O11 CONECT N7 3 C1 H1 H2 CONECT N8 3 C3 H3 H4 CONECT C9 4 C5 C10 H5 H6 CONECT C10 4 C9 H7 H8 H9 CONECT O11 2 C6 C12 CONECT C12 4 O11 C13 H10 H11 CONECT C13 4 C12 C14 H12 H13 CONECT C14 4 C13 O15 H14 H15 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 C21 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 H18 CONECT C21 3 C16 C20 H19 CONECT C22 4 C17 C23 H20 H21 CONECT C23 4 C22 C24 H22 H23 CONECT C24 3 C23 O25 O26 CONECT O25 2 C24 H24 CONECT O26 1 C24 CONECT H1 1 N7 CONECT H2 1 N7 CONECT H3 1 N8 CONECT H4 1 N8 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 O25 END HET MMV 50 HETNAM MMV 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy HETNAM 2 MMV }phenyl)propanoic acid FORMUL MMV C18 H24 N4 O4 RESIDUE MMY 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 C11 CONECT C8 4 N7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C9 C11 C21 CONECT C11 3 N7 C10 N12 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 N20 CONECT N14 3 C13 C15 C19 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 O17 H16 H16A CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 N14 C18 H19 H19A CONECT N20 2 C13 C21 CONECT C21 3 C10 N20 C22 CONECT C22 3 C21 C23 C30 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 N24 N26 N29 CONECT N26 3 C25 HN26 HN2A CONECT N29 2 C25 C30 CONECT C30 3 C22 N29 H30 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT HN26 1 N26 CONECT HN2A 1 N26 CONECT H30 1 C30 END HET MMY 48 HETNAM MMY 5-(2-Morpholin-4-yl-7-pyridin-3-yl-6,7-dihydro-5H-pyrro HETNAM 2 MMY lo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine FORMUL MMY C19 H20 N8 O1 RESIDUE MMZ 13 CONECT N1 3 C1A C2 HN1 CONECT C1A 3 N1 C3A H1A CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C3A C4 CONECT C3A 3 C1A N3 H3A CONECT C4 4 N3 H41 H42 H43 CONECT HN1 1 N1 CONECT H1A 1 C1A CONECT H3A 1 C3A CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MMZ 13 HETSYN MMZ METHIMAZOLE HETNAM MMZ 1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE FORMUL MMZ C4 H6 N2 S1 RESIDUE MN 1 END HET MN 1 HETNAM MN MANGANESE (II) ION FORMUL MN Mn1 2+ RESIDUE MN0 44 CONECT C1 3 C2 O1B O1A CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 C12 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H9 H9A CONECT O9 2 C9 HO9 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 O11 H11 H19 CONECT O11 2 C11 H20 CONECT C12 4 O2 H12 H12A H12B CONECT O1B 2 C1 HO1B CONECT O1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H19 1 C11 CONECT H20 1 O11 CONECT HO1B 1 O1B END HET MN0 44 HETNAM MN0 methyl 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-a HETNAM 2 MN0 lpha-D-galacto-non-2-ulopyranosidonic acid FORMUL MN0 C12 H21 N1 O10 RESIDUE MN1 20 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C C5 H4 CONECT C 3 C4 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO2 1 O2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET MN1 20 HETNAM MN1 4-CARBOXYPIPERIDINE FORMUL MN1 C6 H11 N1 O2 RESIDUE MN2 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 C H101 H102 CONECT C 3 C10 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C11 4 C4 N12 H111 H112 CONECT N12 4 C11 HN21 HN22 HN23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO2 1 O2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN21 1 N12 CONECT HN22 1 N12 CONECT HN23 1 N12 END HET MN2 32 HETNAM MN2 1-CARBOXYETHYLAMINOMETHYL-4-AMINOMETHYLBENZENE FORMUL MN2 C11 H17 N2 O2 1+ RESIDUE MN3 1 END HET MN3 1 HETNAM MN3 MANGANESE (III) ION FORMUL MN3 Mn1 3+ RESIDUE MN5 16 CONECT O1 3 MN HO11 HO12 CONECT O2 3 MN HO21 HO22 CONECT O3 3 MN HO31 HO32 CONECT O4 3 MN HO41 HO42 CONECT O5 3 MN HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET MN5 16 HETNAM MN5 MANGANESE ION, 5 WATERS COORDINATED FORMUL MN5 H10 Mn1 O5 2+ RESIDUE MN6 19 CONECT O1 3 MN HO11 HO12 CONECT O2 3 MN HO21 HO22 CONECT O3 3 MN HO31 HO32 CONECT O4 3 MN HO41 HO42 CONECT O5 3 MN HO51 HO52 CONECT O6 3 MN HO61 HO62 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 END HET MN6 19 HETNAM MN6 MANGANESE ION, 6 WATERS COORDINATED FORMUL MN6 H12 Mn1 O6 RESIDUE MN7 32 CONECT C1 3 C C2 C6 CONECT C 3 C1 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 H91 H92 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET MN7 32 HETNAM MN7 1-CARBOXY-4-ISOBUTYLAMINOMETHYLBENZENE FORMUL MN7 C12 H17 N1 O2 RESIDUE MN8 39 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 C3 N9 CONECT C3 3 C2 C4 S7 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT S7 2 C3 C8 CONECT C8 3 S7 N9 C10 CONECT N9 2 C2 C8 CONECT C10 4 C8 N11 C15 H10 CONECT N11 3 C10 C12 HN1 CONECT C12 4 N11 C13 H121 H122 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 C16 CONECT C15 4 C10 C14 H151 H152 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H10 1 C10 CONECT HN1 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET MN8 39 HETNAM MN8 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE FORMUL MN8 C16 H18 N2 O2 S1 RESIDUE MN9 30 CONECT O1 1 C CONECT C2 4 N2 C C3 HA CONECT N2 3 C2 C7 H2 CONECT C7 3 N2 O7 C8 CONECT C 3 O1 C2 H CONECT O7 1 C7 CONECT C8 4 C7 H81C H82C H83C CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT O5 2 C5 HD CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H2 1 N2 CONECT HA 1 C2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT HD 1 O5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT H 1 C END HET MN9 30 HETNAM MN9 2-(ACETYLAMINO)-2-DEOXY-D-MANNOSE FORMUL MN9 C8 H15 N1 O6 RESIDUE MNA 43 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 O2 H121 H122 H123 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 C12 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET MNA 43 HETNAM MNA 2-O-METHYL-5-N-ACETYL-ALPHA-D- NEURAMINIC ACID FORMUL MNA C12 H21 N1 O9 RESIDUE MNB 18 CONECT C6 3 C1 C5 HC6 CONECT C1 3 C6 C2 C10 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C6 C4 S5 CONECT S5 2 C5 HS5 CONECT C10 3 C1 O12 O11 CONECT O12 2 C10 H12 CONECT O11 1 C10 CONECT N7 3 C2 O9 O8 CONECT O9 1 N7 CONECT O8 1 N7 CONECT HC6 1 C6 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HS5 1 S5 CONECT H12 1 O12 END HET MNB 18 HETNAM MNB 5-MERCAPTO-2-NITRO-BENZOIC ACID FORMUL MNB C7 H5 N1 O4 S1 RESIDUE MNC 6 CONECT C 1 N CONECT N 2 C C1 CONECT C1 4 N H11 H12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET MNC 6 HETNAM MNC METHYL ISOCYANIDE FORMUL MNC C2 H3 N1 RESIDUE MND 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE2 HD2 CONECT CE2 4 ND2 HE21 HE22 HE23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 ND2 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HXT 1 OXT END HET MND 20 HETNAM MND N-methyl-D-asparagine FORMUL MND C5 H10 N2 O3 RESIDUE MNG 70 CONECT C1 3 C2 C16 O1 CONECT C2 3 C1 C3 C5' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C17 O4 CONECT C5 3 C17 C18 O5 CONECT C6 3 C18 C19 O6 CONECT C7 4 C8 C19 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C9M O9 CONECT C10 4 C9 C20 H101 H102 CONECT C11 3 C20 C21 H11 CONECT C12 3 C16 C21 O12 CONECT C16 3 C1 C12 C17 CONECT C17 3 C4 C5 C16 CONECT C18 3 C5 C6 C21 CONECT C19 3 C6 C7 C20 CONECT C20 3 C10 C11 C19 CONECT C21 3 C11 C12 C18 CONECT C1' 4 C2' O1 O1' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' N1 H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C2 C4' C5M O1' CONECT C5M 4 C5' H5M1 H5M2 H5M3 CONECT C1M 4 N1 H1M1 H1M2 H1M3 CONECT C2M 4 N1 H2M1 H2M2 H2M3 CONECT C7M 4 O7 H7M1 H7M2 H7M3 CONECT C9M 4 C9 H9M1 H9M2 H9M3 CONECT O1 2 C1 C1' CONECT O4 2 C4 HO4 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C7M CONECT O9 2 C9 HO9 CONECT O12 1 C12 CONECT O1' 2 C1' C5' CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' HO4' CONECT N1 3 C3' C1M C2M CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H9M3 1 C9M CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT HO2' 1 O2' CONECT HO4' 1 O4' END HET MNG 70 HETNAM MNG MENOGARIL FORMUL MNG C28 H31 N1 O10 RESIDUE MNH 75 CONECT MN 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 MN C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA H1A CONECT O2A 1 CGA CONECT NB 3 MN C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 MN C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 MN C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O1A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET MNH 75 HETNAM MNH MANGANESE PROTOPORPHYRIN IX FORMUL MNH C34 H32 Mn1 N4 O4 4+ RESIDUE MNI 45 CONECT O1B 1 C1B CONECT C1B 3 O1B C2B N1B CONECT C2B 3 C1B C3B C7B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B N5B C6B CONECT N5B 3 C5B C8B C9B CONECT C8B 4 N5B H8B1 H8B2 H8B3 CONECT C9B 4 N5B H9B1 H9B2 H9B3 CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C2B C6B H7B CONECT N1B 3 C1B C1A HN1B CONECT C1A 4 N1B C2A H1A1 H1A2 CONECT C2A 4 C1A N5A C3A H2A CONECT N5A 3 C2A C5M HN5A CONECT C5M 4 N5A C6A C4A H5M CONECT C6A 4 C5M O6A H6A1 H6A2 CONECT O6A 2 C6A HO6A CONECT C4A 4 C5M O4A C3A H4A CONECT O4A 2 C4A HO4A CONECT C3A 4 C2A C4A O3A H3A CONECT O3A 2 C3A HO3A CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8B3 1 C8B CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H9B3 1 C9B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT HN1B 1 N1B CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H2A 1 C2A CONECT HN5A 1 N5A CONECT H5M 1 C5M CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO6A 1 O6A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H3A 1 C3A CONECT HO3A 1 O3A END HET MNI 45 HETSYN MNI 1-(4-DIMETHYLAMINO)BENZOYLAMINO-1,2,5-TRIDEOXY-2,5-IMIN HETSYN 2 MNI O-D-MANNITOL HETNAM MNI N-{[(2R,3R,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PYRROL HETNAM 2 MNI IDIN-2-YL]METHYL}-4-(DIMETHYLAMINO)BENZAMIDE FORMUL MNI C15 H23 N3 O4 RESIDUE MNK 36 CONECT C1 3 O1 C2 C7 CONECT O1 2 C1 H17 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H18 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C9 CONECT C7 3 C1 C6 C12 CONECT C8 4 C5 H8 H8A H8B CONECT C9 4 C6 C10 H9 H9A CONECT C10 4 C9 C11 C13 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C7 C11 H12 H12A CONECT C13 3 C10 C14 C15 CONECT C14 3 C13 H14 H14A CONECT C15 4 C13 H15 H15A H15B CONECT H4 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 O1 CONECT H18 1 O3 END HET MNK 36 HETNAM MNK (2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4- HETNAM 2 MNK tetrahydro-6H-benzo[7]annulen-6-one FORMUL MNK C15 H18 O3 RESIDUE MNL 28 CONECT N 3 CA CM1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD CM4 HG CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM4 4 CG HM41 HM42 HM43 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET MNL 28 HETNAM MNL 4,N-DIMETHYLNORLEUCINE FORMUL MNL C8 H17 N1 O2 RESIDUE MNM 24 CONECT C1 4 C2 C3 O4 HC1 CONECT C2 4 C1 O5 N6 HC2 CONECT C3 4 C1 O7 C8 HC3 CONECT O4 2 C1 HO4 CONECT O5 2 C2 HO5 CONECT N6 3 C2 C10 HN6 CONECT O7 2 C3 HO7 CONECT C8 4 C3 C9 C10 HC8 CONECT C9 4 C8 O11 HC91 HC92 CONECT C10 4 N6 C8 H1 H10 CONECT O11 2 C9 H11 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HN6 1 N6 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H1 1 C10 CONECT H10 1 C10 CONECT H11 1 O11 END HET MNM 24 HETNAM MNM (2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-HYDROXYMETHYL-PIPERIDI HETNAM 2 MNM NE FORMUL MNM C6 H13 N1 O4 RESIDUE MNN 17 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 O10 H7 CONECT C8 2 C7 N9 CONECT N9 1 C8 CONECT O10 2 C7 H10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 O10 END HET MNN 17 HETSYN MNN (S)-HYDROXY(PHENYL)ACETONITRILE HETNAM MNN (S)-MANDELIC ACID NITRILE FORMUL MNN C8 H7 N1 O1 RESIDUE MNO 70 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 O1 N1 CONECT O1 1 C11 CONECT N1 3 C11 C12 HN1 CONECT C12 4 N1 C13 C14 H12 CONECT C13 3 C12 O2 N2 CONECT O2 1 C13 CONECT C14 4 C12 C16 C17 H14 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C14 H171 H172 H173 CONECT N2 3 C13 C18 C22 CONECT C18 4 N2 C19 C20 H18 CONECT C19 3 C18 O3 N3 CONECT O3 1 C19 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 N2 C21 H221 H222 CONECT N3 3 C19 C26 HN3 CONECT C24 4 C25 C26 H241 H242 CONECT C25 3 C24 N4 O5 CONECT N4 3 C25 S1 HN4 CONECT O5 1 C25 CONECT C26 4 N3 C24 C27 H26 CONECT S1 4 N4 O4 O7 C15 CONECT O4 1 S1 CONECT O7 1 S1 CONECT C15 4 S1 H151 H152 H153 CONECT O6 1 C27 CONECT C27 3 C26 O6 H27 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HN3 1 N3 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN4 1 N4 CONECT H26 1 C26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H27 1 C27 END HET MNO 70 HETNAM MNO (3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L HETNAM 2 MNO -PROLYL}AMINO)-4-OXOBUTANAMIDE FORMUL MNO C26 H32 N4 O7 S1 RESIDUE MNP 20 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' N3' C4' CONECT N3' 3 C3' O3' O4' CONECT O3' 1 N3' CONECT O4' 1 N3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO2 1 O2 END HET MNP 20 HETNAM MNP 2-(3-NITROPHENYL)ACETIC ACID FORMUL MNP C8 H7 N1 O4 RESIDUE MNQ 36 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 HNA1 CONECT CA2 4 NA3 CA1 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 N3 CONECT C2 3 C1 C3 H2 CONECT N3 3 C3 O3A O3B CONECT O3A 1 N3 CONECT O3B 1 N3 CONECT HOB2 1 OB2 CONECT HOA2 1 OA1 CONECT HNA1 1 NA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 END HET MNQ 36 HETNAM MNQ M-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORI HETNAM 2 MNQ DE FORMUL MNQ C8 H11 Be1 F3 N2 O9 P2 1- RESIDUE MNR 75 CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB C3A NA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC C3B NB CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD C3C NC CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C1D 3 CHD C2D ND CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA C3D ND CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT MN 4 NA NB NC ND CONECT NA 3 C1A C4A MN CONECT NB 3 C1B C4B MN CONECT NC 3 C1C C4C MN CONECT ND 3 C1D C4D MN CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D END HET MNR 75 HETNAM MNR PROTOPORPHYRIN IX CONTAINING MN FORMUL MNR C34 H32 Mn1 N4 O4 5+ RESIDUE MNS 31 CONECT C1 3 C2 C8A S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT N 3 C5 CM1 CM2 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT S 4 C1 O1S O2S N3S CONECT O1S 1 S CONECT O2S 1 S CONECT N3S 3 S HN31 HN32 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN31 1 N3S CONECT HN32 1 N3S END HET MNS 31 HETSYN MNS DANSYLAMIDE HETNAM MNS 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONAMIDE FORMUL MNS C12 H14 N2 O2 S1 RESIDUE MNT 58 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5B CONECT C5B 4 O5' C4B H5'1 H5'2 CONECT C4B 4 C5B O4' C3B H4B CONECT O4' 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B C' CONECT C2B 4 C3B C1B H2'1 H2'2 CONECT C1B 4 O4' C2B N9 H1' CONECT N9 3 C1B C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C' 3 O3' O1' C1' CONECT O1' 1 C' CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' N2' C3' CONECT N2' 3 C2' CM' HN2' CONECT CM' 4 N2' HM'1 HM'2 HM'3 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H1' 1 C1B CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HN2' 1 N2' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET MNT 58 HETSYN MNT MANT-ADP HETNAM MNT 2'(3')-O-N-METHYLANTHRANILOYL-ADENOSINE-5'-DIPHOSPHATE FORMUL MNT C18 H22 N6 O10 P2 RESIDUE MNU 42 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C7 4 C5 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 H91 H92 H93 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET MNU 42 HETSYN MNU C5-(METHYLAMINO)METHYL-URIDINE-5'-MONOPHOSPHATE HETNAM MNU (2R,4S)-1-[(4R)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]-5-[( HETNAM 2 MNU METHYLAMINO)METHYL]-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DI HETNAM 3 MNU OL-5'-MONOPHOSPHATE FORMUL MNU C11 H18 N3 O9 P1 RESIDUE MNV 23 CONECT N 3 CN CA H CONECT CN 4 N HN1 HN2 HN3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O NT CONECT O 1 C CONECT NT 3 C HNT1 HNT2 CONECT H 1 N CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HNT1 1 NT CONECT HNT2 1 NT END HET MNV 23 HETNAM MNV N-METHYL-C-AMINO VALINE FORMUL MNV C6 H14 N2 O1 RESIDUE MNX 27 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 O13 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT O13 2 C3 C14 CONECT C14 3 O13 C15 C25 CONECT C15 3 C14 C16 C22 CONECT C16 3 C2 C15 O16 CONECT C22 3 C15 C23 O22 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 C25 HC24 CONECT C25 3 C14 C24 N25 CONECT O16 1 C16 CONECT O1 2 C1 HO1 CONECT O22 2 C22 HO22 CONECT N25 3 C25 O2B O2A CONECT O2B 1 N25 CONECT O2A 1 N25 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC23 1 C23 CONECT HC24 1 C24 CONECT HO1 1 O1 CONECT HO22 1 O22 END HET MNX 27 HETNAM MNX 1,8-DI-HYDROXY-4-NITRO-XANTHEN-9-ONE FORMUL MNX C13 H7 N1 O6 RESIDUE MNY 30 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C13 3 C3 C14 O13 CONECT C14 3 C13 C15 C25 CONECT C15 3 C14 C16 C22 CONECT C16 3 C2 C15 O16 CONECT C22 3 C15 C23 N22 CONECT C23 3 C22 C24 HC23 CONECT C24 3 C23 C25 HC24 CONECT C25 3 C14 C24 N25 CONECT O16 1 C16 CONECT O13 1 C13 CONECT O1 2 C1 HO1 CONECT N22 3 C22 H221 H222 CONECT N25 3 C25 H251 H252 CONECT O4 2 C4 HO4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC23 1 C23 CONECT HC24 1 C24 CONECT HO1 1 O1 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H251 1 N25 CONECT H252 1 N25 CONECT HO4 1 O4 END HET MNY 30 HETNAM MNY 5,8-DI-AMINO-1,4-DIHYDROXY-ANTHRAQUINONE FORMUL MNY C14 H10 N2 O4 RESIDUE MO 1 END HET MO 1 HETNAM MO MOLYBDENUM ATOM FORMUL MO Mo1 RESIDUE MO1 4 CONECT MG 1 O1 CONECT O1 3 MG HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET MO1 4 HETNAM MO1 MAGNESIUM ION, 1 WATER COORDINATED FORMUL MO1 H2 Mg1 O1 2+ RESIDUE MO2 7 CONECT MG 2 O1 O2 CONECT O1 3 MG HO11 HO12 CONECT O2 3 MG HO21 HO22 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 END HET MO2 7 HETNAM MO2 MAGNESIUM ION, 2 WATERS COORDINATED FORMUL MO2 H4 Mg1 O2 2+ RESIDUE MO3 10 CONECT MG 3 O1 O2 O3 CONECT O1 3 MG HO11 HO12 CONECT O2 3 MG HO21 HO22 CONECT O3 3 MG HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET MO3 10 HETNAM MO3 MAGNESIUM ION, 3 WATERS COORDINATED FORMUL MO3 H6 Mg1 O3 2+ RESIDUE MO4 13 CONECT MG 4 O1 O2 O3 O4 CONECT O1 3 MG HO11 HO12 CONECT O2 3 MG HO21 HO22 CONECT O3 3 MG HO31 HO32 CONECT O4 3 MG HO41 HO42 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 END HET MO4 13 HETNAM MO4 MAGNESIUM ION, 4 WATERS COORDINATED FORMUL MO4 H8 Mg1 O4 2+ RESIDUE MO5 16 CONECT O1 3 MG HO11 HO12 CONECT O2 3 MG HO21 HO22 CONECT O3 3 MG HO31 HO32 CONECT O4 3 MG HO41 HO42 CONECT O5 3 MG HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET MO5 16 HETNAM MO5 MAGNESIUM ION, 5 WATERS COORDINATED FORMUL MO5 H10 Mg1 O5 2+ RESIDUE MO6 19 CONECT O1 3 MG HO11 HO12 CONECT O2 3 MG HO21 HO22 CONECT O3 3 MG HO31 HO32 CONECT O4 3 MG HO41 HO42 CONECT O5 3 MG HO51 HO52 CONECT O6 3 MG HO61 HO62 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 END HET MO6 19 HETNAM MO6 MAGNESIUM ION, 6 WATERS COORDINATED FORMUL MO6 H12 Mg1 O6 2+ RESIDUE MO7 31 CONECT O1 2 MO1 MO5 CONECT O2 4 MO1 MO2 MO3 MO6 CONECT O3 3 MO1 MO3 MO4 CONECT O4 2 MO1 MO2 CONECT O5 4 MO1 MO4 MO5 MO7 CONECT O6 1 MO2 CONECT O7 2 MO2 MO3 CONECT O8 1 MO2 CONECT O9 2 MO3 MO4 CONECT O10 1 MO3 CONECT O11 1 MO3 CONECT O12 2 MO4 MO5 CONECT O13 1 MO4 CONECT O14 1 MO4 CONECT O15 1 MO5 CONECT O16 1 MO5 CONECT O17 3 MO1 MO6 MO7 CONECT O18 2 MO2 MO6 CONECT O19 2 MO5 MO7 CONECT O20 2 MO6 MO7 CONECT O21 1 MO6 CONECT O22 1 MO6 CONECT O23 1 MO7 CONECT O24 1 MO7 END HET MO7 31 HETSYN MO7 HEPTAMOLYBDATE [Mo(VI)7O24]6- HETNAM MO7 bis(mu4-oxo)-bis(mu3-oxo)-octakis(mu2-oxo)-dodecaoxo-he HETNAM 2 MO7 ptamolybdenum (VI) FORMUL MO7 Mo7 O24 6- RESIDUE MO8 23 CONECT N11 3 C9 HN11 HN1A CONECT C9 3 N11 N8 N10 CONECT N8 2 C9 C7 CONECT C7 3 N8 C12 C2 CONECT C12 4 C7 H12 H12A H12B CONECT C2 3 C7 C3 C1 CONECT N10 2 C9 C3 CONECT C3 3 C2 N10 C4 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 S6 H5 H5A CONECT S6 2 C5 C1 CONECT C1 4 C2 S6 H1 H1A CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 END HET MO8 23 HETNAM MO8 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-am HETNAM 2 MO8 ine FORMUL MO8 C8 H11 N3 S1 RESIDUE MO9 52 CONECT C1 3 C2 C6 O27 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 S8 H71 H72 CONECT C9 4 C10 S8 H91 H92 CONECT C10 4 C9 C12 O11 H10 CONECT C12 3 C10 N15 O16 CONECT S8 4 C7 C9 O13 O14 CONECT O11 2 C10 C19 CONECT O13 1 S8 CONECT O14 1 S8 CONECT N15 3 C12 C17 HN15 CONECT O16 1 C12 CONECT C17 4 N15 C18 H171 H172 CONECT C18 2 C17 N31 CONECT C19 3 O11 N20 O21 CONECT N20 3 C19 C22 C26 CONECT O21 1 C19 CONECT C22 4 N20 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 N20 C25 H261 H262 CONECT O27 2 C1 C28 CONECT C28 4 O27 F29 F30 H28 CONECT F29 1 C28 CONECT F30 1 C28 CONECT N31 1 C18 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HN15 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 END HET MO9 52 HETNAM MO9 (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BEN HETNAM 2 MO9 ZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLAT HETNAM 3 MO9 E FORMUL MO9 C18 H21 F2 N3 O7 S1 RESIDUE MOA 43 CONECT C1 3 C16 O1 O2 CONECT C2 3 C3 C17 H21 CONECT C3 3 C2 C4 C9 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 O5 O6 CONECT C7 4 C12 H71 H72 H73 CONECT C8 4 O3 H81 H82 H83 CONECT C9 4 C3 H91 H92 H93 CONECT C10 4 C11 O2 H1O1 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C7 C11 C13 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 O4 CONECT C16 3 C1 C11 C15 CONECT C17 4 C2 C14 H171 H172 CONECT O1 1 C1 CONECT O2 2 C1 C10 CONECT O3 2 C8 C13 CONECT O4 2 C15 HO41 CONECT O5 2 C6 HO51 CONECT O6 1 C6 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H1O1 1 C10 CONECT H102 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO41 1 O4 CONECT HO51 1 O5 END HET MOA 43 HETSYN MOA 6-(1,3-DIHYDRO-7-HYDROXY-5-METHOXY-4-METHYL-1-OXOISOBEN HETSYN 2 MOA ZOFURAN-6-YL)-4-METHYL-4-HEXANOIC ACID HETNAM MOA MYCOPHENOLIC ACID FORMUL MOA C17 H20 O6 RESIDUE MOB 36 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' O3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 O OXT CONECT CHX 4 O3' H31 H32 H33 CONECT CHZ 4 O5' H51 H52 H53 CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O3' 2 C3' CHX CONECT O4' 2 C4' HO4' CONECT O5' 2 C5' CHZ CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H31 1 CHX CONECT H32 1 CHX CONECT H33 1 CHX CONECT H51 1 CHZ CONECT H52 1 CHZ CONECT H53 1 CHZ CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET MOB 36 HETNAM MOB 2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID FORMUL MOB C15 H14 N2 O5 RESIDUE MOC 38 CONECT C1 4 C2 C9A H11 H12 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C4A C9A CONECT C4A 3 N4 C5 C8A CONECT C5 3 C4A O5 C6 CONECT O5 1 C5 CONECT C6 3 C5 CM6 C7 CONECT CM6 4 C6 HM61 HM62 HM63 CONECT C7 3 C6 N7 C8 CONECT N7 3 C7 HN71 HN72 CONECT C8 3 C7 O8 C8A CONECT O8 1 C8 CONECT C8A 3 C4A C8 C9 CONECT C9 3 C8A C9A C10 CONECT C9A 3 C1 N4 C9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 C11 CONECT C11 3 O10 O11 N12 CONECT O11 1 C11 CONECT N12 3 C11 H121 H122 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 N12 CONECT H122 1 N12 END HET MOC 38 HETNAM MOC CARBAMIC ACID 2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4,7-TE HETNAM 2 MOC TRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER FORMUL MOC C14 H16 N4 O4 RESIDUE MOD 57 CONECT N2 3 CA HN21 HN22 CONECT CA 4 N2 CB C9 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C9 4 CA O1 H91 H92 CONECT O1 2 C9 P1 CONECT P1 4 O1 O1S O2S O5' CONECT O1S 2 P1 HOS1 CONECT O2S 1 P1 CONECT O5' 2 P1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 4 N9 C5 N3 H4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H91 1 C9 CONECT H92 1 C9 CONECT HOS1 1 O1S CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN1 1 N1 CONECT H3 1 C2 CONECT H4 1 C4 END HET MOD 57 HETNAM MOD L-METHIONYL ADENYLATE FORMUL MOD C15 H27 N6 O7 P1 S1 RESIDUE MOE 12 CONECT O2' 1 CA' CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET MOE 12 HETNAM MOE METHOXY-ETHOXYL FORMUL MOE C3 H7 O2 1- RESIDUE MOF 65 CONECT O35 1 C34 CONECT C34 3 O35 C33 C32 CONECT C33 3 C34 C30 H33 CONECT C32 3 C34 C29 H32 CONECT C29 3 C32 C26 C24 CONECT C26 4 C29 C20 H261 H262 CONECT C24 4 C29 C30 C31 C19 CONECT C30 3 C33 C24 H30 CONECT C31 4 C24 H311 H312 H313 CONECT C19 4 C24 CL25 C15 C14 CONECT CL25 1 C19 CONECT C15 4 C19 O21 C7 H15 CONECT O21 2 C15 H21 CONECT C14 4 C19 C20 C6 H14 CONECT C20 4 C26 C14 H201 H202 CONECT C6 4 C14 C9 C2 H6 CONECT C9 4 C6 C3 H91 H92 CONECT C3 4 C9 C10 C1 H3 CONECT C10 4 C3 H101 H102 H103 CONECT C2 4 C6 C7 C8 C1 CONECT C7 4 C15 C2 H71 H72 CONECT C8 4 C2 H81 H82 H83 CONECT C1 4 C3 C2 C5 O4 CONECT C5 3 C1 O13 C12 CONECT O13 1 C5 CONECT C12 4 C5 CL18 H121 H122 CONECT CL18 1 C12 CONECT O4 2 C1 C11 CONECT C11 3 O4 O17 C16 CONECT O17 1 C11 CONECT C16 3 C11 C22 O23 CONECT C22 3 C16 C27 H22 CONECT C27 3 C22 C28 H27 CONECT C28 3 C27 O23 H28 CONECT O23 2 C16 C28 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H15 1 C15 CONECT H21 1 O21 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H3 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H28 1 C28 END HET MOF 65 HETNAM MOF MOMETASONE FUROATE FORMUL MOF C27 H30 Cl2 O6 RESIDUE MOG 18 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 N2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 O9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 O9 C10 CONECT O9 2 C4 C8 CONECT C10 4 C8 H101 H102 H103 CONECT N2 3 C2 HN21 HN22 CONECT HN1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET MOG 18 HETSYN MOG 8-METHYL-9-OXOGUANINE HETNAM MOG 5-AMINO-2-METHYL-6H-OXAZOLO[5,4-D]PYRIMIDIN-7-ONE FORMUL MOG C6 H6 N4 O2 RESIDUE MOH 6 CONECT C 4 O H1 H2 H3 CONECT O 2 C HO CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT HO 1 O END HET MOH 6 HETNAM MOH METHANOL FORMUL MOH C1 H4 O1 RESIDUE MOI 40 CONECT C1 3 C3 C10 H1 CONECT C2 4 C3 C17 H21 H22 CONECT C3 3 C1 C2 C4 CONECT C4 3 C3 C5 C12 CONECT C5 4 C4 C6 C7 C13 CONECT C6 4 C5 C16 C17 H6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 N1 H81 H82 CONECT C9 4 N1 H91 H92 H93 CONECT C10 3 C1 C11 H10 CONECT C11 3 C10 C12 O1 CONECT C12 3 C4 C11 O3 CONECT C13 4 C5 C14 O3 H13 CONECT C14 4 C13 C15 O2 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C6 C15 H16 CONECT C17 4 C2 C6 N1 H17 CONECT N1 3 C8 C9 C17 CONECT O1 2 C11 HO1 CONECT O2 2 C14 HO2 CONECT O3 2 C12 C13 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET MOI 40 HETSYN MOI MORPHINE, (5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORP HETSYN 2 MOI HINIAN-3,6-DIOL, MORPHIUM, MORPHIA, DOLCONTIN, DUROMORP HETSYN 3 MOI H, MORPHINA, NEPENTHE HETNAM MOI (7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12- HETNAM 2 MOI METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL FORMUL MOI C17 H19 N1 O3 RESIDUE MOJ 45 CONECT F23 1 C14 CONECT C14 3 F23 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C17 C11 CONECT C17 3 C12 C22 C18 CONECT C22 3 C17 N21 H22 CONECT N21 2 C22 C20 CONECT C20 3 N21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C9 CONECT C9 4 C11 C8 C10 H9 CONECT C8 4 C9 C7 H8 H8A CONECT C7 3 C8 N24 C2 CONECT N24 2 C7 O25 CONECT O25 2 N24 HO25 CONECT C2 3 C7 C3 C1 CONECT C10 4 C9 C3 H10 H10A CONECT C3 3 C2 C10 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 N27 N6 CONECT N27 3 C5 HN27 HN2A CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 C26 CONECT C26 4 C1 H26 H26A H26B CONECT H13 1 C13 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO25 1 O25 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET MOJ 45 HETNAM MOJ (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-met HETNAM 2 MOJ hyl-7,8-dihydroquinazolin-5(6H)-one oxime FORMUL MOJ C20 H18 F1 N5 O1 RESIDUE MOK 24 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 O9 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 O5 O6 CONECT O5 2 C4 H4 CONECT O6 1 C4 CONECT C7 3 C3 N8 C10 CONECT N8 2 C7 O9 CONECT O9 2 C2 N8 CONECT C10 3 C7 C11 C15 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C10 C14 H9 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 O5 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 END HET MOK 24 HETNAM MOK 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid FORMUL MOK C11 H9 N1 O3 RESIDUE MOL 39 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C9 HN11 HN12 CONECT N2 3 N3 C8 C14 CONECT N3 3 N2 C11 C12 CONECT O1 1 C8 CONECT C7 4 C1 C9 H71 H72 CONECT C8 3 N2 O1 C9 CONECT C9 4 N1 C7 C8 C10 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N3 C10 H111 H112 CONECT C12 4 N3 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N2 C13 C15 H14 CONECT C15 3 C14 O2 H15 CONECT O2 1 C15 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET MOL 39 HETNAM MOL 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE FORMUL MOL C15 H19 N3 O2 RESIDUE MOM 5 CONECT MO1 3 OM3 OM1 OM2 CONECT OM3 2 MO1 HM3 CONECT OM1 1 MO1 CONECT OM2 1 MO1 CONECT HM3 1 OM3 END HET MOM 5 HETNAM MOM HYDROXY(DIOXO)MOLYBDENUM FORMUL MOM H1 Mo1 O3 RESIDUE MON 62 CONECT C1 3 N2 N3 N4 CONECT N2 3 C1 C5 C6 CONECT N3 2 C1 C7 CONECT N4 2 C1 C8 CONECT C5 4 N2 C9 H51 H52 CONECT C6 4 N2 C10 H61 H62 CONECT C7 3 N3 N11 N12 CONECT C8 3 N4 N11 S13 CONECT C9 4 C5 N14 H91 H92 CONECT C10 4 C6 N14 H101 H102 CONECT N11 2 C7 C8 CONECT N12 3 C7 C15 H12 CONECT S13 2 C8 C16 CONECT N14 3 C9 C10 H14 CONECT C15 4 N12 C17 H151 H152 CONECT C16 4 S13 C18 H161 H162 CONECT C17 4 C15 C19 H171 H172 CONECT C18 4 C16 C20 H181 H182 CONECT C19 3 C17 C21 C22 CONECT C20 4 C18 C23 H201 H202 CONECT C21 3 C19 C24 H21 CONECT C22 3 C19 C25 H22 CONECT C23 3 C20 C26 C27 CONECT C24 3 C21 C28 H24 CONECT C25 3 C22 C28 H25 CONECT C26 3 C23 C29 H26 CONECT C27 3 C23 C30 H27 CONECT C28 3 C24 C25 O31 CONECT C29 3 C26 C32 H29 CONECT C30 3 C27 C32 H30 CONECT O31 2 C28 H31 CONECT C32 3 C29 C30 CL33 CONECT CL33 1 C32 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 N12 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 O31 END HET MON 62 HETNAM MON 4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPE HETNAM 2 MON RAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL FORMUL MON C24 H29 Cl1 N6 O1 S1 RESIDUE MOO 5 CONECT MO 4 O1 O2 O3 O4 CONECT O1 1 MO CONECT O2 1 MO CONECT O3 1 MO CONECT O4 1 MO END HET MOO 5 HETSYN MOO MOLYBDATE HETNAM MOO MOLYBDATE ION FORMUL MOO Mo1 O4 2- RESIDUE MOP 19 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 CM4 H4 CONECT C5 4 C4 H51 H52 H53 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET MOP 19 HETNAM MOP 4-METHYLPENTANAL FORMUL MOP C6 H12 O1 RESIDUE MOR 18 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C 3 N4 O O3 CONECT O 1 C CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT O3 2 C H9 CONECT H9 1 O3 END HET MOR 18 HETNAM MOR morpholine-4-carboxylic acid FORMUL MOR C5 H9 N1 O3 RESIDUE MOS 5 CONECT MO 3 S O1 O2 CONECT S 2 MO H1 CONECT O1 1 MO CONECT O2 1 MO CONECT H1 1 S END HET MOS 5 HETNAM MOS DIOXOTHIOMOLYBDENUM(VI) ION FORMUL MOS H1 Mo1 O2 S1 RESIDUE MOT 54 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 NA4 C4A CONECT NA4 3 C4 HN41 HN42 CONECT C4A 3 C4 C6 C8A CONECT C6 3 C4A C7 C9 CONECT C7 3 C6 O8 H7 CONECT O8 2 C7 C8A CONECT C8A 3 N1 C4A O8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 CM C14 CONECT CM 4 N10 HM1 HM2 HM3 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CT CB HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN41 1 NA4 CONECT HN42 1 NA4 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HO2 1 O2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET MOT 54 HETNAM MOT N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHY HETNAM 2 MOT LAMINO]-BENZOYL]-L-GLUTAMATE FORMUL MOT C20 H22 N6 O6 RESIDUE MOU 103 CONECT C 4 O O3 C31 C32 CONECT O 2 C C1 CONECT C1 3 O C2 O37 CONECT C2 4 C1 O3 C38 H2 CONECT O3 2 C C2 CONECT C4 3 C5 C9 C20 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 C10 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C11 C14 CONECT C9 4 C4 C8 C10 C23 CONECT C10 4 C6 C9 C13 C26 CONECT C11 3 C8 O12 H11 CONECT O12 1 C11 CONECT C13 4 C10 C15 H131 H132 CONECT C14 4 C8 C15 C18 H14 CONECT C15 4 C13 C14 C16 H15 CONECT C16 4 C15 C17 C19 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C14 C17 H181 H182 CONECT C19 4 C16 H191 H192 H193 CONECT C20 4 C4 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C23 3 C9 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H25 CONECT C26 4 C10 O27 H261 H262 CONECT O27 2 C26 C28 CONECT C28 4 O27 O29 C32 H28 CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 C34 H30 CONECT C31 4 C C30 O35 H31 CONECT C32 4 C C28 O33 H32 CONECT O33 2 C32 H33 CONECT C34 4 C30 H341 H342 H343 CONECT O35 2 C31 C36 CONECT C36 4 O35 H361 H362 H363 CONECT O37 1 C1 CONECT C38 4 C2 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 3 C44 O46 O47 CONECT O46 2 C45 H46 CONECT O47 1 C45 CONECT H46 1 O46 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H2 1 C2 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H28 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H25 1 O25 CONECT H30 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H31 1 C31 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET MOU 103 HETSYN MOU MORINIAFUNGIN HETNAM MOU (1S,4R,5R,9S,11S)-2-({[(2S,5R,6R,7R,9S,10R)-2-(7-CARBOX HETNAM 2 MOU YHEPTYL)-6-HYDROXY-10-METHOXY-9-METHYL-3-OXO-1,4,8-TRIO HETNAM 3 MOU XASPIRO[4.5]DEC-7-YL]OXY}METHYL)-9-FORMYL-13-ISOPROPYL- HETNAM 4 MOU 5-METHYLTETRACYCLO[7.4.0.02,11.04.8]TRIDEC-12-ENE-1-CAR HETNAM 5 MOU BOXYLIC ACID FORMUL MOU C37 H54 O12 RESIDUE MOW 4 CONECT MO1 2 S1 O1 CONECT S1 2 MO1 HS CONECT O1 1 MO1 CONECT HS 1 S1 END HET MOW 4 HETNAM MOW Oxo(sulfanyl)molybdenum(IV) ION FORMUL MOW H1 Mo1 O1 S1 RESIDUE MOX 47 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 N2 C3 O61 CONECT N2 3 C2 C21 HN2 CONECT C3 4 C2 O4 N8 H3 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H5 H5A CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 N8 CONECT C8 3 C7 O81 O82 CONECT N8 2 C3 C7 CONECT C9 3 C6 H9 H9A CONECT C21 3 N2 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 C29 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 O26 C27 CONECT O26 2 C26 HO26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 3 C22 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 HO31 CONECT O61 2 C2 C62 CONECT C62 4 O61 H62 H62A H62B CONECT O81 1 C8 CONECT O82 2 C8 HO82 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO26 1 O26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO31 1 O31 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H62B 1 C62 CONECT HO82 1 O82 END HET MOX 47 HETSYN MOX MOXALACTAM DERIVATIVE (open form) HETNAM MOX (2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acet HETNAM 2 MOX yl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihyd HETNAM 3 MOX ro-2H-1,3-oxazine-4-carboxylic acid FORMUL MOX C18 H18 N2 O9 RESIDUE MOY 42 CONECT S 1 C1 CONECT O3 1 C17 CONECT O4 2 C26 HO4 CONECT N1 3 C1 C4 HN1 CONECT N2 3 C1 C2 C5 CONECT C1 3 S N1 N2 CONECT C2 3 N2 C3 C6 CONECT C3 3 C2 C4 C17 CONECT C4 4 N1 C3 C24 H4 CONECT C5 4 N2 H51 H52 H53 CONECT C6 4 C2 H61 H62 H63 CONECT C17 3 O3 C3 C18 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C4 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 O4 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT HO4 1 O4 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET MOY 42 HETNAM MOY [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4 HETNAM 2 MOY -TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE FORMUL MOY C19 H18 N2 O2 S1 RESIDUE MOZ 15 CONECT N 3 CA H H2 CONECT OG 2 CB H3 CONECT CA 3 N CB C CONECT CB 3 OG CA C6 CONECT C 3 CA O OXT CONECT O 1 C CONECT C6 4 CB H62 H63 H61 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H3 1 OG CONECT H62 1 C6 CONECT H63 1 C6 CONECT H61 1 C6 CONECT HXT 1 OXT END HET MOZ 15 HETNAM MOZ (2Z)-2-amino-3-hydroxybut-2-enoic acid FORMUL MOZ C4 H7 N1 O3 RESIDUE MP0 55 CONECT N5 3 C21 HN5 H2 CONECT O5 2 C29 HO5 CONECT N6 3 C36 C37 H55 CONECT O6 1 C36 CONECT C21 4 N5 C22 C29 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 C26 H24 H24A CONECT C25 4 C23 C27 H25 H25A CONECT C26 4 C24 C28 H26 H26A CONECT C27 4 C25 C28 H27 H27A CONECT C28 4 C26 C27 H28 H28A CONECT C29 4 O5 C21 C30 H29 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 C36 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 4 C33 H35 H35A H35B CONECT C36 3 N6 O6 C31 CONECT C37 4 N6 H37 H37A H58 CONECT HN5 1 N5 CONECT HO5 1 O5 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H55 1 N6 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H58 1 C37 CONECT H2 1 N5 END HET MP0 55 HETNAM MP0 (2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-N-methyl-2-(2 HETNAM 2 MP0 -methylpropyl)hexanamide FORMUL MP0 C17 H34 N2 O2 RESIDUE MP1 83 CONECT CU 4 N1 N2 N3 N4 CONECT C1 4 N1 H11 H12 H13 CONECT N1 4 CU C1 C11 C14 CONECT C11 3 N1 C12 C45 CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 C14 C17 CONECT C14 3 N1 C13 C15 CONECT C15 3 C14 C21 H15 CONECT C16 4 C12 H161 H162 H163 CONECT C17 4 C13 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT N2 3 CU C21 C24 CONECT C21 3 C15 N2 C22 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 C27 CONECT C24 3 N2 C23 C25 CONECT C25 3 C24 C31 H25 CONECT C26 4 C22 H261 H262 H263 CONECT C27 4 C23 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT N3 3 CU C31 C34 CONECT C31 3 C25 N3 C32 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 C37 CONECT C34 3 N3 C33 C35 CONECT C35 3 C34 C41 H35 CONECT C36 4 C32 H361 H362 H363 CONECT C37 4 C33 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O31 O32 CONECT O31 2 C39 HO31 CONECT O32 1 C39 CONECT N4 3 CU C41 C44 CONECT C41 3 C35 N4 C42 CONECT C42 3 C41 C43 C47 CONECT C43 3 C42 C44 C46 CONECT C44 3 N4 C43 C45 CONECT C45 3 C11 C44 H45 CONECT C46 4 C43 H461 H462 H463 CONECT C47 4 C42 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 3 C48 O41 O42 CONECT O41 2 C49 HO41 CONECT O42 1 C49 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HO31 1 O31 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HO41 1 O41 END HET MP1 83 HETNAM MP1 N-METHYLMESOPORPHYRIN CONTAINING COPPER FORMUL MP1 C35 H39 Cu1 N4 O4 RESIDUE MP2 37 CONECT O20 1 C19 CONECT C19 3 O20 N18 O22 CONECT N18 3 C19 C15 H18 CONECT C15 4 N18 C17 C13 H15 CONECT C17 4 C15 S21 H171 H172 CONECT S21 2 C17 H21 CONECT C13 3 C15 O14 N CONECT O14 1 C13 CONECT N 3 C13 CA HN CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O1 O2 CONECT O1 2 C HO1 CONECT O2 1 C CONECT O22 2 C19 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT H18 1 N18 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 S21 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO1 1 O1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 END HET MP2 37 HETSYN MP2 N-CARBOBENZOXY-CYSTEINYL-GLYCINE HETNAM MP2 N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE FORMUL MP2 C13 H16 N2 O5 S1 RESIDUE MP3 18 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 OH C3 H2 CONECT OH 2 C2 HO CONECT C3 4 C2 OPC H31 H32 CONECT OPC 2 C3 PC CONECT PC 4 OPC OC1 OC2 OC3 CONECT OC1 1 PC CONECT OC2 2 PC HOC2 CONECT OC3 2 PC HOC3 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO 1 OH CONECT H31 1 C3 CONECT H32 1 C3 CONECT HOC2 1 OC2 CONECT HOC3 1 OC3 END HET MP3 18 HETNAM MP3 3-PHOSPHOGLYCERIC ACID FORMUL MP3 C3 H7 O7 P1 RESIDUE MP4 25 CONECT C4 3 C5 C3 CH3 CONECT C5 3 C4 C6 O10 CONECT C6 3 C5 C1 H6 CONECT N 3 CA H2 H CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C1 H3 CONECT C1 3 C6 C2 CA CONECT CA 4 N C1 C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CH3 4 C4 HH3 HH3A HH3B CONECT O10 2 C5 HO10 CONECT H6 1 C6 CONECT H2 1 N CONECT H 1 N CONECT HO3 1 O3 CONECT H3 1 C2 CONECT HA 1 CA CONECT OXT 2 C HXT CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HH3B 1 CH3 CONECT HO10 1 O10 CONECT HXT 1 OXT END HET MP4 25 HETNAM MP4 (2S)-amino(3,5-dihydroxy-4-methylphenyl)ethanoic acid FORMUL MP4 C9 H11 N1 O4 RESIDUE MP5 24 CONECT C1 3 C2 C3 C6 CONECT C2 3 C1 N1 N2 CONECT C3 4 C1 O1 H31 H32 CONECT N1 3 C2 HN11 HN12 CONECT N2 2 C2 C4 CONECT C4 3 N2 C5 N3 CONECT C5 4 C4 H51 H52 H53 CONECT N3 2 C4 C6 CONECT C6 3 C1 N3 H6 CONECT O1 2 C3 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O4 2 P1 HO4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET MP5 24 HETNAM MP5 (4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL DIHYDROGEN PHOSP HETNAM 2 MP5 HATE FORMUL MP5 C6 H10 N3 O4 P1 RESIDUE MP6 61 CONECT C 3 N C1 N13 CONECT N 2 C C8 CONECT O 1 C12 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C25 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 C12 CONECT C8 3 N C7 C9 CONECT C9 3 C8 C10 C20 CONECT C10 3 C9 N11 H10 CONECT N11 2 C10 C12 CONECT C12 3 O C7 N11 CONECT N13 3 C C14 HN13 CONECT C14 4 N13 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 C17 C18 C19 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT C19 4 C16 H19 H19A H19B CONECT C20 3 C9 C21 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C22 C23 H24 H24A CONECT C25 3 C4 C26 C29 CONECT C26 3 C25 N27 H26 CONECT N27 2 C26 N28 CONECT N28 3 N27 C29 HN28 CONECT C29 3 C25 N28 H29 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT HN28 1 N28 CONECT H29 1 C29 END HET MP6 61 HETNAM MP6 4-(2-cyclopropylethylidene)-9-(1H-pyrazol-4-yl)-6-{[(1R HETNAM 2 MP6 )-1,2,2-trimethylpropyl]amino}benzo[c][1,6]naphthyridin HETNAM 3 MP6 -1(4H)-one FORMUL MP6 C26 H29 N5 O1 RESIDUE MP7 60 CONECT C 3 C1 C4 C33 CONECT F 1 C10 CONECT N 3 C3 C4 C5 CONECT O 1 C4 CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 N C2 H3 CONECT C4 3 C N O CONECT C5 4 N C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 F12 CONECT C10 3 F C9 C11 CONECT C11 3 C6 C10 H11 CONECT F12 1 C9 CONECT C13 3 C14 C18 N19 CONECT C14 3 C13 C15 N20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N19 3 C13 C30 HN19 CONECT N20 3 C14 C30 HN20 CONECT O21 2 C16 C22 CONECT C22 4 O21 C23 H22 H22A CONECT C23 4 C22 C24 N32 H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 3 N19 N20 O31 CONECT O31 1 C30 CONECT N32 3 C23 C33 HN32 CONECT C33 3 C N32 O34 CONECT O34 1 C33 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN32 1 N32 END HET MP7 60 HETNAM MP7 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihy HETNAM 2 MP7 dro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydr HETNAM 3 MP7 opyridine-3-carboxamide FORMUL MP7 C28 H22 F2 N4 O4 RESIDUE MP8 20 CONECT C 3 O CA OXT CONECT N 3 CA CD H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CE 4 CG HE HEA HEB CONECT CG 4 CB CD CE HG CONECT OXT 2 C HXT CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HG 1 CG CONECT HXT 1 OXT END HET MP8 20 HETNAM MP8 (4R)-4-methyl-L-proline FORMUL MP8 C6 H11 N1 O2 RESIDUE MP9 38 CONECT C1 3 C2 C5 C24 CONECT C2 3 C1 O3 C6 CONECT O3 2 C2 N4 CONECT N4 2 O3 C5 CONECT C5 3 C1 N4 O23 CONECT C6 3 C2 N7 N10 CONECT N7 2 C6 N8 CONECT N8 2 N7 N9 CONECT N9 3 N8 N10 C11 CONECT N10 2 C6 N9 CONECT C11 4 N9 C15 H111 H112 CONECT C12 3 C13 C17 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C11 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O23 2 C5 HO23 CONECT C24 4 C1 C25 H241 H242 CONECT C25 4 C24 C26 N29 H25 CONECT C26 3 C25 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 HO28 CONECT N29 3 C25 H291 H292 CONECT HO23 1 O23 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT HO28 1 O28 CONECT H291 1 N29 CONECT H292 1 N29 END HET MP9 38 HETSYN MP9 3-[5-(2-BENZYL-2H-TETRAZOL-5-YL)-3-HYDROXYISOXAZOL-4-YL HETSYN 2 MP9 ]-L-ALANINE; 2-BN-TET-AMPA HETNAM MP9 2-AMINO-3-[3-HYDROXY-5-(2-BENZYL-2H-5-TETRAZOLYL)-4-ISO HETNAM 2 MP9 XAZOLYL]-PROPIONIC ACID FORMUL MP9 C14 H14 N6 O4 RESIDUE MPA 53 CONECT C1 4 C2 P1 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C8 C12 O1 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C7 C11 C14 H12 CONECT C13 4 C9 H131 H132 H133 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT O1 2 C7 P1 CONECT O2 1 P1 CONECT P1 4 C1 O1 O2 O3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT O3 2 P1 H3 CONECT H3 1 O3 END HET MPA 53 HETNAM MPA (1R)-MENTHYL HEXYL PHOSPHONATE GROUP FORMUL MPA C16 H33 O3 P1 RESIDUE MPB 19 CONECT C 3 O1 O2 C1 CONECT O1 1 C CONECT O2 2 C CM CONECT CM 4 O2 HM1 HM2 HM3 CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 HO4 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 END HET MPB 19 HETNAM MPB 4-HYDROXY-BENZOIC ACID METHYL ESTER FORMUL MPB C8 H8 O3 RESIDUE MPC 53 CONECT C1 4 C2 P1 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C8 C12 O1 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C7 C11 C14 H12 CONECT C13 4 C9 H131 H132 H133 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT O1 2 C7 P1 CONECT O2 1 P1 CONECT P1 4 C1 O1 O2 O3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT O3 2 P1 H3 CONECT H3 1 O3 END HET MPC 53 HETNAM MPC (1S)-MENTHYL HEXYL PHOSPHONATE GROUP FORMUL MPC C16 H33 O3 P1 RESIDUE MPD 22 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 O2 CM C3 CONECT O2 2 C2 HO2 CONECT CM 4 C2 HM1 HM2 HM3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 H51 H52 H53 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HO2 1 O2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET MPD 22 HETNAM MPD (4S)-2-METHYL-2,4-PENTANEDIOL FORMUL MPD C6 H14 O2 RESIDUE MPE 32 CONECT O9 1 C7 CONECT C7 3 O9 O8 C6 CONECT O8 2 C7 H8 CONECT C6 4 C7 N5 C10 H6 CONECT N5 3 C6 O4 H5 CONECT O4 2 N5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 S1 H21 H22 CONECT S1 2 C2 H1 CONECT C10 3 C6 C11 C14 CONECT C11 3 C10 N12 H11 CONECT N12 3 C11 C13 H12 CONECT C13 3 N12 C15 C14 CONECT C15 3 C13 C16 H15 CONECT C14 3 C10 C13 C18 CONECT C18 3 C14 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT H8 1 O8 CONECT H6 1 C6 CONECT H5 1 N5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 S1 CONECT H11 1 C11 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 END HET MPE 32 HETNAM MPE (1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID FORMUL MPE C12 H14 N2 O3 S1 RESIDUE MPG 65 CONECT C2 4 C3 C1 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 C9 H82 H81 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 H183 H182 H181 CONECT O1 2 C1 CX3 CONECT C1 4 C2 O1 H12A H11 CONECT O11 1 CX3 CONECT CXD 4 O2 C21 CX3 H12 CONECT O2 2 CXD H2 CONECT C21 4 CXD O3 H212 H211 CONECT O3 2 C21 H3 CONECT CX3 3 O1 O11 CXD CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H12A 1 C1 CONECT H11 1 C1 CONECT H12 1 CXD CONECT H2 1 O2 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H3 1 O3 END HET MPG 65 HETNAM MPG 1-MONOOLEOYL-RAC-GLYCEROL FORMUL MPG C21 H40 O4 RESIDUE MPH 22 CONECT N 3 CA H HN2 CONECT CA 4 N CB P HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT P 4 CA O1 O2 O3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO2 1 O2 CONECT HO3 1 O3 END HET MPH 22 HETSYN MPH METHIONINE PHOSPHONATE HETNAM MPH (1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHONIC ACID FORMUL MPH C4 H12 N1 O3 P1 S1 RESIDUE MPI 16 CONECT N1 3 C2 C6 C9 CONECT C2 3 N1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N7 3 C2 C8 HN7 CONECT C8 3 N7 C9 H8 CONECT C9 3 N1 C8 H9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 END HET MPI 16 HETNAM MPI IMIDAZO[1,2-A]PYRIDINE FORMUL MPI C7 H7 N2 1+ RESIDUE MPJ 21 CONECT N 3 CA H HN2 CONECT CA 4 N CB P HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT P 4 CA O1 O2 HP CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO2 1 O2 CONECT HP 1 P END HET MPJ 21 HETSYN MPJ METHIONINE PHOSPHINATE HETNAM MPJ (1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHINIC ACID FORMUL MPJ C4 H12 N1 O2 P1 S1 RESIDUE MPK 25 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 C6 CONECT C4 4 C3 O5 H4 H5 CONECT O5 2 C4 H6 CONECT C6 3 C3 N7 C9 CONECT N7 2 C6 O8 CONECT O8 2 C2 N7 CONECT C9 3 C6 C10 C14 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 C12 H8 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C14 3 C9 C13 H11 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 O5 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 END HET MPK 25 HETNAM MPK (5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol FORMUL MPK C11 H11 N1 O2 RESIDUE MPL 30 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 P C5A CONECT C5A 4 O4P C5 H51 H52 CONECT C5 3 C5A C6 C4 CONECT N1 3 C1 C6 C2 CONECT C1 4 N1 H11 H12 H13 CONECT C6 3 C5 N1 H6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H21 H22 H23 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 3 C4 O H CONECT O 1 C4A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H51 1 C5A CONECT H52 1 C5A CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H6 1 C6 CONECT H21 1 C2A CONECT H22 1 C2A CONECT H23 1 C2A CONECT HO3 1 O3 CONECT H 1 C4A END HET MPL 30 HETNAM MPL N-METHYL-PYRIDOXAL-5'-PHOSPHATE FORMUL MPL C9 H13 N1 O6 P1 1+ RESIDUE MPM 44 CONECT C4 3 C3 C5 C4A CONECT C3 3 C4 C2 O1 CONECT C5 3 C4 C6 C5A CONECT C4A 3 C4 N2 H4AC CONECT C2 3 C3 N1 C2A CONECT C6 3 C5 N1 HC6 CONECT O1 2 C3 HO1 CONECT C5A 4 C5 O2 H5A1 H5A2 CONECT N2 2 C4A C CONECT N1 2 C2 C6 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT O2 2 C5A P1 CONECT C 4 N2 CA2 CA1 P2 CONECT P1 4 O2 O3 O5 O4 CONECT CA2 4 C CA3 HA21 HA22 CONECT CA1 4 C HA11 HA12 HA13 CONECT P2 4 C O8 O6 O7 CONECT O3 1 P1 CONECT O5 2 P1 HO5 CONECT O4 2 P1 HO4 CONECT O8 2 P2 HO8 CONECT O6 2 P2 HO6 CONECT O7 1 P2 CONECT CA3 4 CA2 HA31 HA32 HA33 CONECT H4AC 1 C4A CONECT HC6 1 C6 CONECT HO1 1 O1 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HO5 1 O5 CONECT HO4 1 O4 CONECT HO8 1 O8 CONECT HO6 1 O6 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 END HET MPM 44 HETNAM MPM (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH HETNAM 2 MPM YL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-METHYLPROPYLPHOSPHON HETNAM 3 MPM IC ACID FORMUL MPM C12 H20 N2 O8 P2 RESIDUE MPN 36 CONECT O3P 2 P HOP3 CONECT P 4 O3P O1P O2P O4' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O4' 2 P C4' CONECT C4' 4 O4' C3' H4'1 H4'2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 3 C3' S2' C1' CONECT S2' 1 C2' CONECT O3' 2 C3' C7 CONECT C7 4 O3' C6 N8 H7 CONECT C6 4 C7 C1' N5 H6 CONECT C1' 3 C2' C6 S1' CONECT S1' 1 C1' CONECT N5 3 C6 C9 H5 CONECT N8 3 C7 C10 H8 CONECT C10 3 N8 C9 N1 CONECT C9 3 N5 C10 C4 CONECT C4 3 C9 O4 N3 CONECT O4 1 C4 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 3 C10 C2 H1 CONECT N2 3 C2 H21 H22 CONECT HOP3 1 O3P CONECT HOP2 1 O2P CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3' 1 C3' CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 N5 CONECT H8 1 N8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET MPN 36 HETNAM MPN PHOSPHORIC ACID MONO-(2-AMINO-4-OXO-5,6-DITHIOXO-1,5,6, HETNAM 2 MPN 7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTH HETNAM 3 MPN RACEN-7-YLMETHYL) ESTER FORMUL MPN C10 H12 N5 O6 P1 S2 RESIDUE MPO 28 CONECT S1 4 O1 O2 C1 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O4 2 C5 C6 CONECT N1 3 C3 C4 C7 CONECT C1 4 S1 C2 H11 H12 CONECT O3 2 S1 HO3 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 N1 C2 H31 H32 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 O4 C4 H51 H52 CONECT C6 4 O4 C7 H61 H62 CONECT C7 4 N1 C6 H71 H72 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET MPO 28 HETNAM MPO 3[N-MORPHOLINO]PROPANE SULFONIC ACID FORMUL MPO C7 H15 N1 O4 S1 RESIDUE MPP 29 CONECT CA 4 C CB HA1 HA2 CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 OEA CZ CONECT OEA 2 CE1 CEA CONECT CEA 4 OEA HEA1 HEA2 HEA3 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OZA CONECT OZA 2 CZ CZA CONECT CZA 4 OZA HZA1 HZA2 HZA3 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO2 1 OT2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HEA1 1 CEA CONECT HEA2 1 CEA CONECT HEA3 1 CEA CONECT HE2 1 CE2 CONECT HZA1 1 CZA CONECT HZA2 1 CZA CONECT HZA3 1 CZA END HET MPP 29 HETNAM MPP 3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACID FORMUL MPP C11 H14 O4 RESIDUE MPQ 23 CONECT N 3 CM CA H CONECT CM 4 N HM1 HM2 HM3 CONECT CA 4 N CG C HA1 CONECT CG 3 CA CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ HE11 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 HZ1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA1 1 CA CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE2 CONECT HZ1 1 CZ CONECT HXT 1 OXT END HET MPQ 23 HETSYN MPQ METHYLAMINO-PHENYL-ACETIC ACID HETNAM MPQ N-METHYL-ALPHA-PHENYL-GLYCINE FORMUL MPQ C9 H11 N1 O2 RESIDUE MPR 11 CONECT C1 3 O C2 H1 CONECT O 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 S3 H31 H32 CONECT S3 2 C3 HS3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HS3 1 S3 END HET MPR 11 HETNAM MPR 2-MERCAPTO-PROPION ALDEHYDE FORMUL MPR C3 H6 O1 S1 RESIDUE MPS 9 CONECT CM 4 P HM1 HM2 HM3 CONECT P 4 CM O1 O2 H CONECT O1 1 P CONECT O2 2 P HO2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H 1 P CONECT HO2 1 O2 END HET MPS 9 HETNAM MPS METHYLPHOSPHINIC ACID FORMUL MPS C1 H5 O2 P1 RESIDUE MPT 12 CONECT CA 4 C CB HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET MPT 12 HETNAM MPT BETA-MERCAPTOPROPIONIC ACID FORMUL MPT C3 H6 O2 S1 RESIDUE MPU 29 CONECT N2 3 C1 C3 HN2 CONECT C1 3 N2 O11 C10 CONECT O11 1 C1 CONECT C10 3 C1 N9 C5 CONECT N9 2 C10 C8 CONECT C8 3 N9 C7 C16 CONECT C7 3 C8 N6 H7 CONECT N6 2 C7 C5 CONECT C5 3 C10 N6 N4 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N13 CONECT N13 3 C3 H131 H132 CONECT C16 4 C8 O21 C26 H16 CONECT O21 2 C16 H21 CONECT C26 4 C16 O22 C28 H26 CONECT O22 2 C26 H22 CONECT C28 4 C26 O24 H281 H282 CONECT O24 2 C28 H24 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H16 1 C16 CONECT H21 1 O21 CONECT H26 1 C26 CONECT H22 1 O22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H24 1 O24 END HET MPU 29 HETSYN MPU 2-AMINO-6-((1S,2S)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H HETSYN 2 MPU )-ONE HETNAM MPU D-MONAPTERIN FORMUL MPU C9 H11 N5 O4 RESIDUE MPV 21 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 N3 N12 CONECT N3 3 C2 N4 C11 CONECT N4 2 N3 C5 CONECT C5 3 C1 N4 C6 CONECT C6 3 C5 S7 C10 CONECT S7 2 C6 C8 CONECT C8 3 S7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C6 C9 H10 CONECT C11 4 N3 H11 H11A H11B CONECT N12 3 C2 HN12 HN1A CONECT H1 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN12 1 N12 CONECT HN1A 1 N12 END HET MPV 21 HETNAM MPV 1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine FORMUL MPV C8 H9 N3 S1 RESIDUE MPW 33 CONECT O 2 C11 C12 CONECT C1 3 C2 N4 C5 CONECT N1 2 C4 C5 CONECT C2 3 C1 C3 H2 CONECT N2 3 C5 C6 HN2 CONECT C3 3 C2 C4 H3 CONECT N3 2 C8 C9 CONECT C4 3 N1 C3 H4 CONECT N4 2 C1 C6 CONECT C5 3 C1 N1 N2 CONECT C6 3 N2 N4 C14 CONECT C7 4 C8 C14 H7 H7A CONECT C8 3 N3 C7 C13 CONECT C9 3 N3 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 O C10 C13 CONECT C12 4 O H12 H12A H12B CONECT C13 3 C8 C11 H13 CONECT C14 4 C6 C7 H14 H14A CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 END HET MPW 33 HETNAM MPW 2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyr HETNAM 2 MPW idine FORMUL MPW C14 H14 N4 O1 RESIDUE MPX 40 CONECT C1 3 C2 C6 S7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N10 3 C4 C16 H10 CONECT C16 3 N10 S25 N17 CONECT S25 1 C16 CONECT N17 3 C16 N18 H17 CONECT N18 3 N17 C23 C19 CONECT C23 4 N18 C22 H231 H232 CONECT C22 4 C23 N21 H221 H222 CONECT N21 3 C22 C24 C20 CONECT C24 4 N21 H241 H242 H243 CONECT C20 4 N21 C19 H201 H202 CONECT C19 4 N18 C20 H191 H192 CONECT S7 4 C1 N15 O14 O13 CONECT N15 3 S7 H151 H152 CONECT O14 1 S7 CONECT O13 1 S7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 N10 CONECT H17 1 N17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H151 1 N15 CONECT H152 1 N15 END HET MPX 40 HETNAM MPX 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO) HETNAM 2 MPX BENZENESULFONAMIDE FORMUL MPX C12 H19 N5 O2 S2 RESIDUE MPY 68 CONECT N1 3 C15 C16 C25 CONECT N2 2 N4 C13 CONECT C3 3 N4 N5 C14 CONECT N4 2 N2 C3 CONECT N5 2 C3 C6 CONECT C6 3 N5 C7 O8 CONECT C7 3 C6 C9 C12 CONECT O8 1 C6 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C24 H10 CONECT C11 3 C12 C24 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 N2 C14 C16 CONECT C14 3 C3 C13 C15 CONECT C15 3 N1 C14 H15 CONECT C16 3 N1 C13 H16 CONECT N17 3 C18 C22 C24 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 C23 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 N17 C21 H221 H222 CONECT C23 4 N20 H231 H232 H233 CONECT C24 3 C10 C11 N17 CONECT C25 3 N1 O26 N30 CONECT O26 1 C25 CONECT C27 3 C28 C29 N30 CONECT C28 3 C27 C31 C32 CONECT C29 3 C27 C33 C34 CONECT N30 3 C25 C27 H30 CONECT C31 3 C28 C35 H31 CONECT C32 4 C28 C36 H321 H322 CONECT C33 3 C29 C35 H33 CONECT C34 4 C29 C37 H341 H342 CONECT C35 3 C31 C33 H35 CONECT C36 4 C32 H361 H362 H363 CONECT C37 4 C34 H371 H372 H373 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H30 1 N30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET MPY 68 HETNAM MPY (3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-Y HETNAM 2 MPY L)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMID HETNAM 3 MPY E FORMUL MPY C28 H31 N7 O2 RESIDUE MPZ 65 CONECT O16 1 C15 CONECT C15 3 O16 C14 N17 CONECT C14 3 C15 C13 C11 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C09 H12 CONECT C11 3 C14 C10 H11 CONECT C10 3 C11 C09 H10 CONECT C09 3 C12 C10 C08 CONECT C08 4 C09 N07 H081 H082 CONECT N07 3 C08 C06 C04 CONECT C06 4 N07 C05 H061 H062 CONECT C05 4 C06 NP2 H051 H052 CONECT C04 4 N07 C03 H041 H042 CONECT C03 4 C04 NP2 H031 H032 CONECT NP2 3 C05 C03 C01 CONECT C01 4 NP2 H011 H012 H013 CONECT N17 3 C15 C18 H17 CONECT C18 3 N17 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C23 H21 CONECT C23 3 C21 C22 N24 CONECT C22 3 C18 C23 H22 CONECT N24 3 C23 C25 H24 CONECT C25 3 N24 N26 N29 CONECT N26 2 C25 C27 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C30 H28 CONECT C30 3 C28 N29 C31 CONECT N29 2 C25 C30 CONECT C31 3 C30 C32 C33 CONECT C32 3 C31 C36 H32 CONECT C36 3 C32 C35 H36 CONECT C35 3 C36 N34 H35 CONECT N34 2 C35 C33 CONECT C33 3 C31 N34 H33 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 N24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H32 1 C32 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H33 1 C33 END HET MPZ 65 HETSYN MPZ 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINY HETSYN 2 MPZ L)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE HETNAM MPZ 4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N-{3-[(4-PYRIDIN-3-Y HETNAM 2 MPZ LPYRIMIDIN-2-YL)AMINO]PHENYL}BENZAMIDE FORMUL MPZ C28 H29 N7 O1 RESIDUE MQ0 48 CONECT C1 3 C2 C10 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 N6 C10 CONECT N6 2 C5 N7 CONECT N7 2 N6 C8 CONECT C8 3 N7 C9 C20 CONECT C9 3 C8 C10 N11 CONECT C10 3 C1 C5 C9 CONECT N11 2 C9 C12 CONECT C12 3 N11 C13 HC12 CONECT C13 3 C12 C15 HC13 CONECT C16 3 C15 C17 C22 CONECT C15 3 C13 C16 C23 CONECT C17 3 C16 C18 HC17 CONECT C18 3 C17 C19 HC18 CONECT C19 3 C18 C21 HC19 CONECT C20 4 C8 N19 H201 H202 CONECT N19 3 C20 HN91 HN92 CONECT C21 3 C19 C22 HC21 CONECT C22 3 C16 C21 HC22 CONECT C23 3 C15 C24 C28 CONECT C24 3 C23 C25 HC24 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C25 C27 HC26 CONECT C27 3 C26 C28 HC27 CONECT C28 3 C23 C27 HC28 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT HC19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN91 1 N19 CONECT HN92 1 N19 CONECT HC21 1 C21 CONECT HC22 1 C22 CONECT HC24 1 C24 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT HC27 1 C27 CONECT HC28 1 C28 END HET MQ0 48 HETSYN MQ0 CYANOCINNOLINE HETNAM MQ0 (3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-DIPHENYL-ALLYLIDENE) HETNAM 2 MQ0 -AMINE FORMUL MQ0 C24 H20 N4 RESIDUE MQ1 35 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 H71 H72 CONECT C8 3 C1 C9 H8 CONECT C9 3 C8 C12 H9 CONECT C12 3 C9 C13 H12 CONECT C13 3 C2 C12 O20 CONECT N14 3 C5 H141 H142 CONECT O20 2 C13 C22 CONECT C22 3 O20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O32 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT O32 2 C25 C33 CONECT C33 4 O32 H331 H332 H333 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET MQ1 35 HETNAM MQ1 5-(4-METHOXYPHENOXY)-2,4-QUINAZOLINEDIAMINE FORMUL MQ1 C15 H14 N4 O2 RESIDUE MQ7 112 CONECT C1 3 O1 C2 C10 CONECT O1 1 C1 CONECT C2 3 C1 C2M C3 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C3 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 H451 H452 H453 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET MQ7 112 HETNAM MQ7 MENAQUINONE-7 FORMUL MQ7 C46 H64 O2 RESIDUE MQ8 125 CONECT C1 3 O1 C2 C10 CONECT O1 1 C1 CONECT C2 3 C1 C2M C3 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C1 C5 C9 CONECT C11 4 C3 C12 H111 H112 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H421 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 C46 H441 H442 CONECT C45 4 C43 H451 H452 H453 CONECT C46 4 C44 C47 H461 H462 CONECT C47 3 C46 C48 H471 CONECT C48 3 C47 C49 C50 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 H501 H502 H503 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 END HET MQ8 125 HETSYN MQ8 2-METHYL-3-(3,7,11,15,19,23,27,31-OCTAMETHYL-DOTRIACONT HETSYN 2 MQ8 A-2,6,10,14,18,22,26,30-OCTAENYL)-[1,4]NAPTHOQUINONE HETNAM MQ8 MENAQUINONE 8 FORMUL MQ8 C51 H72 O2 RESIDUE MQ9 138 CONECT C5 3 C5M C4 C6 CONECT C5M 4 C5 H5M3 H5M2 H5M1 CONECT C4 3 C5 O4 C3 CONECT O4 1 C4 CONECT C3 3 C4 C2 C3A CONECT C2 3 C3 C1 C3D CONECT C1 3 C2 O1 C6 CONECT O1 1 C1 CONECT C6 3 C5 C1 C7 CONECT C3A 3 C3 C3B H3A CONECT C3B 3 C3A C3C H3B CONECT C3C 3 C3B C3D H3C CONECT C3D 3 C2 C3C H3D CONECT C7 4 C6 C8 H72 H71 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H103 H102 H101 CONECT C11 4 C9 C12 H112 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H153 H152 H151 CONECT C16 4 C14 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H203 H202 H201 CONECT C21 4 C19 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H253 H252 H251 CONECT C26 4 C24 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H303 H302 H301 CONECT C31 4 C29 C32 H312 H311 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H353 H352 H351 CONECT C36 4 C34 C37 H362 H361 CONECT C37 4 C36 C38 H372 H371 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 H403 H402 H401 CONECT C41 4 C39 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 H453 H452 H451 CONECT C46 4 C44 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C51 CONECT C50 4 C49 H503 H502 H501 CONECT C51 4 C49 H513 H512 H511 CONECT H5M3 1 C5M CONECT H5M2 1 C5M CONECT H5M1 1 C5M CONECT H3A 1 C3A CONECT H3B 1 C3B CONECT H3C 1 C3C CONECT H3D 1 C3D CONECT H72 1 C7 CONECT H71 1 C7 CONECT H8 1 C8 CONECT H103 1 C10 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H153 1 C15 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H203 1 C20 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H23 1 C23 CONECT H253 1 C25 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H353 1 C35 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H38 1 C38 CONECT H403 1 C40 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H43 1 C43 CONECT H453 1 C45 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H503 1 C50 CONECT H502 1 C50 CONECT H501 1 C50 CONECT H513 1 C51 CONECT H512 1 C51 CONECT H511 1 C51 END HET MQ9 138 HETNAM MQ9 MENAQUINONE-9 FORMUL MQ9 C56 H80 O2 RESIDUE MQA 44 CONECT C1 4 C2 C9A N2 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 N4 H3 H3A CONECT C5 3 C6 O5 C4A CONECT C6 3 C5 C7 CM6 CONECT C7 3 C6 C8 O7 CONECT C8 3 C7 O8 C8A CONECT C9 4 C10 C8A C9A H9 CONECT C10 4 C9 O10 H10 H10A CONECT C11 3 O10 O11 N12 CONECT O5 1 C5 CONECT CM6 4 C6 HM6 HM6A HM6B CONECT O7 2 C7 C24 CONECT C24 4 O7 H24 H24A H24B CONECT O8 1 C8 CONECT C4A 3 C5 C8A N4 CONECT C8A 3 C8 C9 C4A CONECT N4 3 C3 C4A C9A CONECT C9A 4 C1 C9 N4 O24 CONECT O24 2 C9A C25 CONECT C25 4 O24 H25 H25A H25B CONECT N2 3 C1 C2 HN2 CONECT O10 2 C10 C11 CONECT O11 1 C11 CONECT N12 3 C11 HN12 HN1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HM6 1 CM6 CONECT HM6A 1 CM6 CONECT HM6B 1 CM6 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN2 1 N2 CONECT HN12 1 N12 CONECT HN1A 1 N12 END HET MQA 44 HETSYN MQA Mitomycin A HETNAM MQA [(1aS,8S,8aR,8bS)-6,8a-dimethoxy-5-methyl-4,7-dioxo-1,1 HETNAM 2 MQA a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2- HETNAM 3 MQA a]indol-8-yl]methyl carbamate FORMUL MQA C16 H19 N3 O6 RESIDUE MQD 23 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 O2 CM C3 CONECT O2 2 C2 H2 CONECT CM 4 C2 O6 HMC1 HMC2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT O6 2 CM H6 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 O2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H6 1 O6 END HET MQD 23 HETNAM MQD 2-METHYLPENTANE-1,2,4-TRIOL FORMUL MQD C6 H14 O3 RESIDUE MQI 23 CONECT S 4 O1 O2 C8 HS1 CONECT O1 1 S CONECT O2 1 S CONECT C1 3 C2 N H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 S C7 C9 CONECT C9 3 C4 C8 N CONECT C10 4 C2 H101 H102 H103 CONECT N 2 C1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HS1 1 S END HET MQI 23 HETNAM MQI 8-HYDROSULFONYL-2-METHYLQUINOLINE FORMUL MQI C10 H9 N1 O2 S1 RESIDUE MQN 22 CONECT CAA 4 CAI H1 H2 H3 CONECT CAI 3 CAA NAH CAC CONECT NAH 2 CAI CAL CONECT CAL 3 NAH CAF CAK CONECT CAF 3 CAL CAD H4 CONECT CAD 3 CAF CAJ H5 CONECT CAJ 3 CAD NAB CAG CONECT NAB 3 CAJ H6 H7 CONECT CAG 3 CAJ CAK H8 CONECT CAK 3 CAL CAG CAE CONECT CAE 3 CAK CAC H9 CONECT CAC 3 CAI CAE H10 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAF CONECT H5 1 CAD CONECT H6 1 NAB CONECT H7 1 NAB CONECT H8 1 CAG CONECT H9 1 CAE CONECT H10 1 CAC END HET MQN 22 HETNAM MQN 2-methylquinolin-6-amine FORMUL MQN C10 H10 N2 RESIDUE MQQ 83 CONECT N3 3 C2 C4 C11 CONECT O6 2 C3 C5 CONECT C2 4 N3 C3 H21A H22 CONECT C3 4 O6 C2 H31A H32 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 O6 C4 H51A H52 CONECT C11 3 N3 O1 N1 CONECT O1 1 C11 CONECT N1 3 C11 CA HN1 CONECT CA 4 N1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 4 CG CE O2 O3 CONECT CE 3 SD CD1 CD2 CONECT C 3 CA O N2 CONECT O 1 C CONECT O2 1 SD CONECT O3 1 SD CONECT CD1 3 CE CX1 HD1 CONECT CD2 3 CE CX2 HD2 CONECT CX1 3 CD1 CZ HX1 CONECT CX2 3 CD2 CZ HX2 CONECT CZ 3 CX1 CX2 HZ CONECT CM 4 CT S1 HM1 HM2 CONECT N2 3 C CA1 HN2 CONECT CA1 4 N2 CB3 CT HA1 CONECT CB3 4 CA1 CB2 HB31 HB32 CONECT CG1 3 CDB CDC CB2 CONECT CDB 3 CG1 CE1 HCD1 CONECT CDC 3 CG1 CE2 HCD2 CONECT CE1 3 CDB CZ1 HE1 CONECT CE2 3 CDC CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CB2 4 CB3 CG1 HB21 HB22 CONECT CT 4 CM CA1 HT1 HT2 CONECT C1 3 C21 C6 H1 CONECT C21 3 C1 C31 H21 CONECT C31 3 C21 C41 H31 CONECT C41 3 C31 C51 S1 CONECT C51 3 C41 C6 H51 CONECT C6 3 C1 C51 H6 CONECT S1 4 CM C41 O11 O21 CONECT O11 1 S1 CONECT O21 1 S1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51A 1 C5 CONECT H52 1 C5 CONECT HN1 1 N1 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HX1 1 CX1 CONECT HX2 1 CX2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN2 1 N2 CONECT HA1 1 CA1 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HCD1 1 CDB CONECT HCD2 1 CDC CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HT1 1 CT CONECT HT2 1 CT CONECT H1 1 C1 CONECT H21 1 C21 CONECT H31 1 C31 CONECT H51 1 C51 CONECT H6 1 C6 END HET MQQ 83 HETNAM MQQ N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]P HETNAM 2 MQQ ROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]MORPHOLI HETNAM 3 MQQ NE-4-CARBOXAMIDE FORMUL MQQ C32 H39 N3 O7 S2 RESIDUE MQR 36 CONECT O1 1 C9 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C6 H3 CONECT C5 3 C1 C6 N2 CONECT C6 3 C4 C5 N1 CONECT N1 2 C6 C7 CONECT C7 3 N1 C8 H4 CONECT C8 3 C7 N2 H5 CONECT N2 2 C5 C8 CONECT C9 3 O1 C2 N3 CONECT C10 4 C11 C14 H6 H7 CONECT C11 4 C10 N3 H8 H9 CONECT N3 3 C9 C11 C12 CONECT C12 4 N3 C13 H10 H11 CONECT C13 4 C12 C14 C15 H12 CONECT C14 4 C10 C13 H13 H14 CONECT C15 4 C13 H15 H16 H17 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C15 END HET MQR 36 HETNAM MQR [(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone FORMUL MQR C15 H17 N3 O1 RESIDUE MQS 36 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C6 H3 CONECT C5 3 C1 C6 N2 CONECT C6 3 C4 C5 N1 CONECT N1 2 C6 C7 CONECT C7 3 N1 C8 H4 CONECT C8 3 C7 N2 H5 CONECT N2 2 C5 C8 CONECT C9 3 C2 N3 O1 CONECT C10 4 C11 C14 H6 H7 CONECT C11 4 C10 N3 H8 H9 CONECT N3 3 C9 C11 C12 CONECT C12 4 N3 C13 H10 H11 CONECT C13 4 C12 C14 C15 H12 CONECT C14 4 C10 C13 H13 H14 CONECT O1 1 C9 CONECT C15 4 C13 H15 H16 H17 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C15 END HET MQS 36 HETNAM MQS [(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone FORMUL MQS C15 H17 N3 O1 RESIDUE MQT 47 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAS CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 CAN CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CAB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAA 1 CAB CONECT CAB 3 O3 OAA CAC CONECT CAC 3 CAB CAD CAI CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAG CAH CONECT CAG 4 CAF HAG HAGA HAGB CONECT CAH 3 CAF CAI HAH CONECT CAI 3 CAC CAH HAI CONECT CAN 3 O2 OAO CAP CONECT OAO 1 CAN CONECT CAP 4 CAN HAP HAPA HAPB CONECT CAS 4 O1 HAS HASA HASB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS END HET MQT 47 HETSYN MQT methyl 2-O-acetyl-3-O-4-toluoyl-beta-D-talopyranoside HETNAM MQT methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-talopyra HETNAM 2 MQT noside FORMUL MQT C17 H22 O8 RESIDUE MQU 41 CONECT C1 4 C2 C5 N24 H1 CONECT C2 4 C1 O8 H21 H22 CONECT O8 2 C2 C14 CONECT C14 4 O8 H141 H142 H143 CONECT C5 4 C1 O11 H51 H52 CONECT O11 2 C5 C18 CONECT C18 4 O11 H181 H182 H183 CONECT N22 2 C27 C28 CONECT N23 2 C28 C29 CONECT N24 3 C1 C33 C34 CONECT N25 3 C28 H251 H252 CONECT N26 3 C29 H261 H262 CONECT C27 3 N22 C30 C36 CONECT C28 3 N22 N23 N25 CONECT C29 3 N23 N26 C30 CONECT C30 3 C27 C29 C31 CONECT C31 3 C30 C32 C34 CONECT C32 3 C31 C33 H32 CONECT C33 3 N24 C32 H33 CONECT C34 3 N24 C31 C35 CONECT C35 3 C34 C36 H35 CONECT C36 3 C27 C35 H36 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 END HET MQU 41 HETNAM MQU 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] HETNAM 2 MQU QUINAZOLINE-1,3-DIAMINE FORMUL MQU C15 H19 N5 O2 RESIDUE MQY 48 CONECT N1 3 C2 C3 C4 CONECT C2 3 N1 C5 C6 CONECT C3 3 N1 N7 O8 CONECT C4 3 N1 C9 O10 CONECT C5 3 C2 C11 H5 CONECT C6 3 C2 C12 H6 CONECT N7 3 C3 C9 C13 CONECT O8 1 C3 CONECT C9 4 C4 N7 C14 H9 CONECT O10 1 C4 CONECT C11 3 C5 C15 H11 CONECT C12 3 C6 C15 H12 CONECT C13 4 N7 C16 H13 H13A CONECT C14 4 C9 H14 H14A H14B CONECT C15 3 C11 C12 S17 CONECT C16 3 C13 C18 C19 CONECT S17 4 C15 C20 O21 O22 CONECT C18 3 C16 C23 C24 CONECT C19 3 C16 C25 H19 CONECT C20 4 S17 F26 F27 F28 CONECT O21 1 S17 CONECT O22 1 S17 CONECT C23 3 C18 N29 C30 CONECT C24 3 C18 C31 H24 CONECT C25 3 C19 N29 H25 CONECT F26 1 C20 CONECT F27 1 C20 CONECT F28 1 C20 CONECT N29 2 C23 C25 CONECT C30 3 C23 C32 H30 CONECT C31 3 C24 C32 H31 CONECT C32 3 C30 C31 H32 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 END HET MQY 48 HETNAM MQY (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-{4-[(trifluorom HETNAM 2 MQY ethyl)sulfonyl]phenyl}imidazolidine-2,4-dione FORMUL MQY C21 H16 F3 N3 O4 S1 RESIDUE MR0 84 CONECT N1 3 C8 C15 HN1 CONECT C4 3 C5 C8 C3 CONECT C5 3 C4 C H5 CONECT C6 3 C O N CONECT C7 3 C2 N7A O7B CONECT C8 3 N1 C4 O1 CONECT C10 4 C13 N H101 H102 CONECT C13 4 C10 C14 H131 H132 CONECT C15 4 N1 C17 C16 H15 CONECT C17 4 C15 C28 H171 H172 CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 O3 CONECT C26 3 C27 C31 F26 CONECT C28 3 C17 C27 C29 CONECT C 3 C5 C6 C1 CONECT C1 3 C C2 H1 CONECT C2 3 C7 C1 C3 CONECT C3 3 C4 C2 H3 CONECT O 1 C6 CONECT N 3 C6 C10 C9 CONECT C9 4 N C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C14 4 C13 H141 H142 H143 CONECT O1 1 C8 CONECT C16 4 C15 C18 O2 H16 CONECT C18 4 C16 N2 H181 H182 CONECT N2 3 C18 C19 HN2 CONECT C19 4 C20 N2 H191 H192 CONECT C23 3 C22 C24 H23 CONECT C25 3 C20 C24 H25 CONECT O3 2 C24 CO CONECT C27 3 C26 C28 H27 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 F30 CONECT C31 3 C26 C30 H31 CONECT O2 2 C16 HO2 CONECT CO 4 O3 HO1 HO2A HO3 CONECT N7A 3 C7 H7A1 H7A2 CONECT O7B 1 C7 CONECT F30 1 C30 CONECT F26 1 C26 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN2 1 N2 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HO2 1 O2 CONECT HO1 1 CO CONECT HO2A 1 CO CONECT HO3 1 CO CONECT H7A1 1 N7A CONECT H7A2 1 N7A END HET MR0 84 HETNAM MR0 N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-ME HETNAM 2 MR0 THOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3 HETNAM 3 MR0 ,5-TRICARBOXAMIDE FORMUL MR0 C33 H40 F2 N4 O5 RESIDUE MR1 20 CONECT C36 3 C35 C31 H36 CONECT C35 3 C36 O39 C34 CONECT O39 2 C35 C38 CONECT C38 4 O39 O37 H381 H382 CONECT O37 2 C38 C34 CONECT C34 3 C35 O37 C33 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C36 C32 C30 CONECT C30 4 C31 N H301 H302 CONECT N 3 C30 HN1 HN2 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT HN1 1 N CONECT HN2 1 N END HET MR1 20 HETNAM MR1 1-(1,3-BENZODIOXOL-5-YL)METHANAMINE FORMUL MR1 C8 H9 N1 O2 RESIDUE MR2 46 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 N1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C2 C6 C10 CONECT C12 4 C10 C13 C19 O1 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O3 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C12 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O4 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT N1 3 C7 O5 O6 CONECT O1 2 C1 C12 CONECT O2 1 C1 CONECT O3 2 C16 HO3 CONECT O4 2 C22 HO4 CONECT O5 1 N1 CONECT O6 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET MR2 46 HETSYN MR2 MR20 HETNAM MR2 3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE FORMUL MR2 C24 H15 N1 O6 RESIDUE MR3 13 CONECT CAA 4 NAF HAA1 HAA2 HAA3 CONECT NAF 3 CAA CAD CAE CONECT CAD 3 NAF CAB HAD CONECT CAB 3 CAD CAC HAB CONECT CAC 3 CAB CAE HAC CONECT CAE 3 NAF CAC HAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE END HET MR3 13 HETNAM MR3 1-METHYL-1H-PYRROLE FORMUL MR3 C5 H7 N1 RESIDUE MR4 31 CONECT CAA 4 CAL HAA1 HAA2 HAA3 CONECT CAL 3 CAA CAH CAO CONECT CAH 3 CAL CAN HAH CONECT CAO 3 CAL OAC CAM CONECT OAC 2 CAO HOAC CONECT CAM 3 CAO CAB CAI CONECT CAB 4 CAM HAB1 HAB2 HAB3 CONECT CAI 3 CAM CAN HAI CONECT CAN 3 CAH CAI CAP CONECT CAP 3 CAN OAK NAJ CONECT OAK 2 CAP CAR CONECT CAR 3 OAK CAG CAQ CONECT CAG 3 CAR CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAQ HAF CONECT CAQ 3 CAR CAF NAJ CONECT NAJ 2 CAP CAQ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAH 1 CAH CONECT HOAC 1 OAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF END HET MR4 31 HETNAM MR4 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL FORMUL MR4 C15 H13 N1 O2 RESIDUE MR5 25 CONECT CAH 3 CAL CAN HAH CONECT CAL 3 CAH BR1 CAO CONECT BR1 1 CAL CONECT CAO 3 CAL OAA CAM CONECT OAA 2 CAO HOAA CONECT CAM 3 CAO BR2 CAI CONECT BR2 1 CAM CONECT CAI 3 CAM CAN HAI CONECT CAN 3 CAH CAI CAP CONECT CAP 3 CAN OAK NAJ CONECT OAK 2 CAP CAR CONECT CAR 3 OAK CAG CAQ CONECT CAG 3 CAR CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAQ HAF CONECT CAQ 3 CAR CAF NAJ CONECT NAJ 2 CAP CAQ CONECT HAH 1 CAH CONECT HOAA 1 OAA CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF END HET MR5 25 HETSYN MR5 2-(3,5-DIBROMO-4-HYDROXYPHENYL)BENZOXAZOLE HETNAM MR5 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOPHENOL FORMUL MR5 C13 H7 Br2 N1 O2 RESIDUE MR6 30 CONECT CAA 4 CAL HAA1 HAA2 HAA3 CONECT CAL 3 CAA CAH CAG CONECT CAH 3 CAL CAN HAH CONECT CAG 3 CAL CAM HAG CONECT CAM 3 CAG CAB CAI CONECT CAB 4 CAM HAB1 HAB2 HAB3 CONECT CAI 3 CAM CAN HAI CONECT CAN 3 CAH CAI CAO CONECT CAO 3 CAN OAK NAJ CONECT OAK 2 CAO CAQ CONECT CAQ 3 OAK CAF CAP CONECT CAF 3 CAQ CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAP HAE CONECT CAP 3 CAQ CAE NAJ CONECT NAJ 2 CAO CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE END HET MR6 30 HETNAM MR6 2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE FORMUL MR6 C15 H13 N1 O1 RESIDUE MR8 147 CONECT O1 2 C1 C33 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 N1 H1 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 C4 C6 H6 H7 CONECT C6 4 C5 N1 H8 H9 CONECT N1 3 C2 C6 C7 CONECT C7 3 N1 O3 C8 CONECT O3 1 C7 CONECT C8 3 C7 O4 C9 CONECT O4 1 C8 CONECT C9 4 C8 C10 O5 O6 CONECT C10 4 C9 C11 C42 H10 CONECT C11 4 C10 C12 H11 H12 CONECT C12 4 C11 C13 H13 H14 CONECT C13 4 C12 O5 C14 H15 CONECT O5 2 C9 C13 CONECT O6 2 C9 H16 CONECT C42 4 C10 H17 H18 H19 CONECT C14 4 C13 C15 H20 H21 CONECT C15 4 C14 O7 C16 H22 CONECT O7 2 C15 C49 CONECT C49 4 O7 H23 H24 H25 CONECT C16 3 C15 C43 C17 CONECT C43 4 C16 H26 H27 H28 CONECT C17 3 C16 C18 H29 CONECT C18 3 C17 C19 H30 CONECT C19 3 C18 C20 H31 CONECT C20 3 C19 C21 H32 CONECT C21 3 C20 C22 H33 CONECT C22 4 C21 C44 C23 H34 CONECT C44 4 C22 H35 H36 H37 CONECT C23 4 C22 C24 H38 H39 CONECT C24 4 C23 C45 C25 H40 CONECT C45 4 C24 H41 H42 H43 CONECT C25 3 C24 O8 C26 CONECT O8 1 C25 CONECT C26 4 C25 O9 C27 H44 CONECT O9 2 C26 C50 CONECT C50 4 O9 H45 H46 H47 CONECT C27 4 C26 O10 C28 H48 CONECT O10 2 C27 C53 CONECT C53 4 O10 H49 H50 H51 CONECT C28 3 C27 C46 C29 CONECT C46 4 C28 H52 H53 H54 CONECT C29 3 C28 C30 H55 CONECT C30 4 C29 C47 C31 H56 CONECT C47 4 C30 H57 H58 H59 CONECT C31 3 C30 O11 C32 CONECT O11 1 C31 CONECT C32 4 C31 C33 H60 H61 CONECT C33 4 O1 C32 C34 H62 CONECT C34 4 C33 C48 C35 H63 CONECT C48 4 C34 H64 H65 H66 CONECT C35 4 C34 C36 H67 H68 CONECT C36 4 C35 C37 C41 H69 CONECT C37 4 C36 C38 H70 H71 CONECT C38 4 C37 O12 C39 H72 CONECT O12 2 C38 C51 CONECT C51 4 O12 H73 H74 H75 CONECT C39 4 C38 O13 C40 H76 CONECT O13 2 C39 H77 CONECT C40 4 C39 C41 H78 H79 CONECT C41 4 C36 C40 H80 H81 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 O6 CONECT H17 1 C42 CONECT H18 1 C42 CONECT H19 1 C42 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C15 CONECT H23 1 C49 CONECT H24 1 C49 CONECT H25 1 C49 CONECT H26 1 C43 CONECT H27 1 C43 CONECT H28 1 C43 CONECT H29 1 C17 CONECT H30 1 C18 CONECT H31 1 C19 CONECT H32 1 C20 CONECT H33 1 C21 CONECT H34 1 C22 CONECT H35 1 C44 CONECT H36 1 C44 CONECT H37 1 C44 CONECT H38 1 C23 CONECT H39 1 C23 CONECT H40 1 C24 CONECT H41 1 C45 CONECT H42 1 C45 CONECT H43 1 C45 CONECT H44 1 C26 CONECT H45 1 C50 CONECT H46 1 C50 CONECT H47 1 C50 CONECT H48 1 C27 CONECT H49 1 C53 CONECT H50 1 C53 CONECT H51 1 C53 CONECT H52 1 C46 CONECT H53 1 C46 CONECT H54 1 C46 CONECT H55 1 C29 CONECT H56 1 C30 CONECT H57 1 C47 CONECT H58 1 C47 CONECT H59 1 C47 CONECT H60 1 C32 CONECT H61 1 C32 CONECT H62 1 C33 CONECT H63 1 C34 CONECT H64 1 C48 CONECT H65 1 C48 CONECT H66 1 C48 CONECT H67 1 C35 CONECT H68 1 C35 CONECT H69 1 C36 CONECT H70 1 C37 CONECT H71 1 C37 CONECT H72 1 C38 CONECT H73 1 C51 CONECT H74 1 C51 CONECT H75 1 C51 CONECT H76 1 C39 CONECT H77 1 O13 CONECT H78 1 C40 CONECT H79 1 C40 CONECT H80 1 C41 CONECT H81 1 C41 END HET MR8 147 HETSYN MR8 (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34 HETSYN 2 MR8 aS)-27-hydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methox HETSYN 3 MR8 ycyclohexyl]propan-2-yl}-9,10,21-trimethoxy-6,8,12,14,2 HETSYN 4 MR8 0,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,3 HETSYN 5 MR8 3,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4] HETSYN 6 MR8 oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-penton HETSYN 7 MR8 e 28-O-Methylrapamycin HETNAM MR8 28-O-Methylrapamycin FORMUL MR8 C52 H81 N1 O13 RESIDUE MR9 68 CONECT C26 4 C27 N6 H261 H262 CONECT C27 4 C26 O3 H271 H272 CONECT O3 2 C27 C28 CONECT C28 4 O3 C29 H281 H282 CONECT C29 4 C28 N6 H291 H292 CONECT N6 3 C26 C29 C20 CONECT C20 3 N6 C21 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C25 C24 CONECT C25 4 C23 F2 F3 F1 CONECT F2 1 C25 CONECT F3 1 C25 CONECT F1 1 C25 CONECT C24 3 C23 C19 H24 CONECT C19 3 C20 C24 N4 CONECT N4 3 C19 C17 HN4 CONECT C17 3 N4 O2 C12 CONECT O2 1 C17 CONECT C12 3 C17 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C10 CONECT C16 4 C15 H161 H162 H163 CONECT C10 3 C11 C15 O1 CONECT O1 2 C10 C9 CONECT C9 3 O1 N3 C5 CONECT N3 2 C9 C8 CONECT C8 3 N3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C9 C6 C2 CONECT C2 3 C5 N1 C3 CONECT N1 2 C2 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N2 H4 CONECT N2 2 C4 C1 CONECT C1 3 N1 N2 N5 CONECT N5 3 C1 C18 HN5 CONECT C18 4 N5 H181 H182 H183 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN4 1 N4 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET MR9 68 HETNAM MR9 4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-2 HETNAM 2 MR9 -YL}OXY)-N-[2-MORPHOLIN-4-YL-5-(TRIFLUOROMETHYL)PHENYL] HETNAM 3 MR9 BENZAMIDE FORMUL MR9 C29 H27 F3 N6 O3 RESIDUE MRA 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F3 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 2 C6 C8 CONECT C8 2 C7 H8 CONECT N1 3 C3 C9 HN1 CONECT C9 3 N1 C10 C14 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 F2 CONECT C14 3 C9 C13 F1 CONECT F1 1 C14 CONECT F2 1 C13 CONECT C15 3 C10 O1 N2 CONECT O1 1 C15 CONECT N2 3 C15 O2 HN2 CONECT O2 2 N2 C16 CONECT C16 4 O2 C17 H161 H162 CONECT C17 4 C16 O3 H171 H172 CONECT O3 2 C17 HO3 CONECT F3 1 C2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN2 1 N2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 END HET MRA 38 HETNAM MRA 2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-H HETNAM 2 MRA YDROXYETHOXY)BENZAMIDE FORMUL MRA C17 H13 F3 N2 O3 RESIDUE MRC 79 CONECT C1 3 C2 O1A O1B CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C15 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 C16 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 C12 O10 H11 CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 O13 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C3 H151 H152 H153 CONECT C16 4 C8 O5 H161 H162 CONECT C1' 3 O1P O1Q C2' CONECT O1P 2 C1' HOP1 CONECT O1Q 1 C1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' O1A H9'1 H9'2 CONECT O1A 2 C1 C9' CONECT O1B 1 C1 CONECT O5 2 C5 C16 CONECT O7 2 C7 HO7 CONECT O6 2 C6 HO6 CONECT O10 2 C10 C11 CONECT C17 4 C12 H171 H172 H173 CONECT O13 2 C13 HO13 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HOP1 1 O1P CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT HO7 1 O7 CONECT HO6 1 O6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HO13 1 O13 END HET MRC 79 HETSYN MRC PSEUDOMONIC ACID HETNAM MRC MUPIROCIN FORMUL MRC C26 H44 O9 RESIDUE MRD 22 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 O2 CM C3 CONECT O2 2 C2 H2 CONECT CM 4 C2 HMC1 HMC2 HMC3 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 O2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 END HET MRD 22 HETNAM MRD (4R)-2-METHYLPENTANE-2,4-DIOL FORMUL MRD C6 H14 O2 RESIDUE MRE 35 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N10 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 OXT O CONECT CHX 4 N10 HHX1 HHX2 HHX3 CONECT CHZ 4 N10 HHZ1 HHZ2 HHZ3 CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT OXT 2 C HXT CONECT O 1 C CONECT N10 3 C4' CHX CHZ CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT HXT 1 OXT CONECT HHX1 1 CHX CONECT HHX2 1 CHX CONECT HHX3 1 CHX CONECT HHZ1 1 CHZ CONECT HHZ2 1 CHZ CONECT HHZ3 1 CHZ END HET MRE 35 HETSYN MRE METHYL RED HETNAM MRE 2-(4-DIMETHYLAMINOPHENYL)DIAZENYLBENZOIC ACID FORMUL MRE C15 H15 N3 O2 RESIDUE MRG 47 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N2 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT N2 3 C2 C21 H21 CONECT C21 4 N2 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 S24 H231 H232 CONECT S24 2 C23 H24 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H21 1 N2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 S24 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET MRG 47 HETNAM MRG N2-(3-MERCAPTOPROPYL)-2'-DEOXYGUANOSINE-5'-MONOPHOSPHAT HETNAM 2 MRG E FORMUL MRG C13 H20 N5 O7 P1 S1 RESIDUE MRK 35 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 S1 N4 N6 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 C10 CONECT O8 1 C7 CONECT C9 3 C10 C15 N23 CONECT C10 3 C7 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 S16 CONECT C13 3 C12 F14 C15 CONECT F14 1 C13 CONECT C15 3 C9 C13 H15 CONECT S16 2 C12 C18 CONECT N17 3 C18 C21 C22 CONECT C18 3 S16 N17 N19 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 N17 C20 H21 CONECT C22 4 N17 H221 H222 H223 CONECT N23 3 C9 H231 H232 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 END HET MRK 35 HETNAM MRK 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL HETNAM 2 MRK ]-N-(1,3-THIAZOL-2-YL)BENZAMIDE FORMUL MRK C14 H12 F1 N5 O1 S2 RESIDUE MRM 22 CONECT NB 3 CM1 HNB1 HNB2 CONECT CM1 4 NB CM2 CM5 HM1 CONECT CM2 4 CM1 CM3 HM21 HM22 CONECT CM5 4 CM1 CM4 HM51 HM52 CONECT CM3 4 CM2 NM HM31 HM32 CONECT NM 3 CM3 CM4 C CONECT CM4 4 CM5 NM HM41 HM42 CONECT C 3 NM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT HM1 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HXT 1 OXT END HET MRM 22 HETNAM MRM 4-AMINOPIPERIDINE-1-CARBOXYLIC ACID FORMUL MRM C6 H12 N2 O2 RESIDUE MRN 39 CONECT N 3 C8 C9 HN CONECT C1 4 C2 H1 H1A H1B CONECT O1 1 C8 CONECT C2 3 C1 C3 C7 CONECT O2 2 C11 C15 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N O1 C3 CONECT C9 3 N C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 O2 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 O2 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET MRN 39 HETSYN MRN 2-Methyl-N-(3-isopropoxy-phenyl)-benzamide HETNAM MRN 2-methyl-N-[3-(1-methylethoxy)phenyl]benzamide FORMUL MRN C17 H19 N1 O2 RESIDUE MRO 31 CONECT OAA 1 CAN CONECT CAN 3 OAA OAD CAQ CONECT OAD 2 CAN H1 CONECT CAQ 3 CAN NAL CAP CONECT NAL 3 CAQ CAR H13 CONECT CAR 3 NAL OAB NAM CONECT OAB 1 CAR CONECT NAM 3 CAR CAS H2 CONECT CAS 3 NAM OAC CAP CONECT OAC 1 CAS CONECT CAP 3 CAQ CAS CAK CONECT CAK 4 CAP CAJ H4 H5 CONECT CAJ 4 CAK CAO H6 H7 CONECT CAO 3 CAJ CAH CAI CONECT CAH 3 CAO CAF H8 CONECT CAF 3 CAH CAE H9 CONECT CAE 3 CAF CAG H10 CONECT CAG 3 CAE CAI H11 CONECT CAI 3 CAO CAG H12 CONECT H1 1 OAD CONECT H2 1 NAM CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAH CONECT H9 1 CAF CONECT H10 1 CAE CONECT H11 1 CAG CONECT H12 1 CAI CONECT H13 1 NAL END HET MRO 31 HETNAM MRO 2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidin HETNAM 2 MRO e-4-carboxylic acid FORMUL MRO C13 H12 N2 O4 RESIDUE MRP 26 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 O3 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 C7 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET MRP 26 HETNAM MRP 3-O-METHYL-ALPHA-L-RHAMNOPYRANOSIDE FORMUL MRP C7 H14 O5 RESIDUE MRR 128 CONECT O7A 2 P3B HO7 CONECT P3B 4 O7A O8A O9A O3B CONECT O8A 1 P3B CONECT O9A 2 P3B HO9 CONECT O3B 2 P3B C3B CONECT C3B 4 O3B C2B C4B H3' CONECT C2B 4 C3B O2B C1B H2' CONECT O2B 2 C2B H3 CONECT C1B 4 C2B N9A O4B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H4 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8 CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H201 H202 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H181 H182 H183 CONECT CEP 4 CBP H191 H192 H193 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H171 H172 CONECT C6P 4 C7P C5P H161 H162 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H11 H12 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C13 C3 H2 CONECT C13 4 C2 H131 H132 H133 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C14 H121 H122 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT HO7 1 O7A CONECT HO9 1 O9A CONECT H3' 1 C3B CONECT H2' 1 C2B CONECT H3 1 O2B CONECT H1' 1 C1B CONECT H4 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO2 1 O2A CONECT HO5 1 O5A CONECT H201 1 CCP CONECT H202 1 CCP CONECT H181 1 CDP CONECT H182 1 CDP CONECT H183 1 CDP CONECT H191 1 CEP CONECT H192 1 CEP CONECT H193 1 CEP CONECT H10 1 CAP CONECT H1 1 OAP CONECT HN8 1 N8P CONECT H171 1 C7P CONECT H172 1 C7P CONECT H161 1 C6P CONECT H162 1 C6P CONECT HN4 1 N4P CONECT H11 1 C3P CONECT H12 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2 1 C2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET MRR 128 HETSYN MRR [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-METHYLTETRAD HETSYN 2 MRR ECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDRO HETSYN 3 MRR XY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY HETSYN 4 MRR -PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHO HETSYN 5 MRR NIC ACID HETNAM MRR (R)-2-METHYLMYRISTOYL-COENZYME A FORMUL MRR C36 H64 N7 O17 P3 S1 RESIDUE MRS 128 CONECT O7A 2 P3B HO7 CONECT P3B 4 O7A O8A O9A O3B CONECT O8A 1 P3B CONECT O9A 2 P3B HO9 CONECT O3B 2 P3B C3B CONECT C3B 4 O3B C2B C4B H3' CONECT C2B 4 C3B O2B C1B H2' CONECT O2B 2 C2B H3 CONECT C1B 4 C2B N9A O4B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H4 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HN61 HN62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8 CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5 CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H201 H202 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H181 H182 H183 CONECT CEP 4 CBP H191 H192 H193 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP H1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H171 H172 CONECT C6P 4 C7P C5P H161 H162 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H11 H12 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C13 C3 H2 CONECT C13 4 C2 H131 H132 H133 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C14 H121 H122 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT HO7 1 O7A CONECT HO9 1 O9A CONECT H3' 1 C3B CONECT H2' 1 C2B CONECT H3 1 O2B CONECT H1' 1 C1B CONECT H4 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H8 1 C8A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO2 1 O2A CONECT HO5 1 O5A CONECT H201 1 CCP CONECT H202 1 CCP CONECT H181 1 CDP CONECT H182 1 CDP CONECT H183 1 CDP CONECT H191 1 CEP CONECT H192 1 CEP CONECT H193 1 CEP CONECT H10 1 CAP CONECT H1 1 OAP CONECT HN8 1 N8P CONECT H171 1 C7P CONECT H172 1 C7P CONECT H161 1 C6P CONECT H162 1 C6P CONECT HN4 1 N4P CONECT H11 1 C3P CONECT H12 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2 1 C2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET MRS 128 HETSYN MRS [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-METHYLTETRAD HETSYN 2 MRS ECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDRO HETSYN 3 MRS XY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY HETSYN 4 MRS -PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHO HETSYN 5 MRS NIC ACID HETNAM MRS (S)-2-METHYLMYRISTOYL-COENZYME A FORMUL MRS C36 H64 N7 O17 P3 S1 RESIDUE MRT 141 CONECT O1 1 C17 CONECT O2 2 C3 C17 CONECT C3 4 O2 C4 H3 H3A CONECT C4 4 C3 C5 C9 H4 CONECT C5 3 C4 C6 C15 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C16 H8 CONECT C9 3 C4 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 C15 CONECT C15 3 C5 C14 C16 CONECT C16 3 C8 C15 H16 CONECT C17 3 O1 O2 N28 CONECT C18 4 C19 N37 H18 H18A CONECT C19 3 C18 O20 C21 CONECT O20 1 C19 CONECT C21 4 C19 C22 N28 H21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N28 3 C17 C21 C29 CONECT C29 4 N28 H29 H29A H29B CONECT O30 1 C31 CONECT C31 3 O30 C32 N38 CONECT C32 4 C31 C33 N37 H32 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 H36 H36A H36B CONECT N37 3 C18 C32 HN37 CONECT N38 3 C31 C39 HN38 CONECT C39 4 N38 C40 C44 H39 CONECT C40 4 C39 C41 H40 H40A CONECT C41 3 C40 O42 O43 CONECT O42 2 C41 HO42 CONECT O43 1 C41 CONECT C44 3 C39 O45 N46 CONECT O45 1 C44 CONECT N46 3 C44 C47 HN46 CONECT C47 4 N46 C48 C54 H47 CONECT C48 4 C47 C49 C53 H48 CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C51 C53 H52 H52A CONECT C53 4 C48 C52 H53 H53A CONECT C54 3 C47 O55 N56 CONECT O55 1 C54 CONECT N56 3 C54 C57 HN56 CONECT C57 4 N56 C58 C62 H57 CONECT C58 4 C57 C59 H58 H58A CONECT C59 3 C58 O60 O61 CONECT O60 2 C59 HO60 CONECT O61 1 C59 CONECT C62 3 C57 O63 N64 CONECT O63 1 C62 CONECT N64 3 C62 C65 HN64 CONECT C65 4 N64 C66 C69 H65 CONECT C66 3 C65 O67 O68 CONECT O67 1 C66 CONECT O68 2 C66 HO68 CONECT C69 4 C65 C70 H69 H69A CONECT C70 3 C69 C71 C75 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C70 C74 H75 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT HN37 1 N37 CONECT HN38 1 N38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT HO42 1 O42 CONECT HN46 1 N46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT HN56 1 N56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT HO60 1 O60 CONECT HN64 1 N64 CONECT H65 1 C65 CONECT HO68 1 O68 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H71 1 C71 CONECT H72 1 C72 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 END HET MRT 141 HETNAM MRT (5R,9S,12S,15S,18S,21S)-21-benzyl-12,18-bis(carboxymeth HETNAM 2 MRT yl)-15-cyclohexyl-1-(9H-fluoren-9-yl)-4-methyl-9-(2-met HETNAM 3 MRT hylpropyl)-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,1 HETNAM 4 MRT 1,14,17,20-hexaazadocosan-22-oic acid FORMUL MRT C56 H66 N6 O13 RESIDUE MRU 28 CONECT O3P 1 P1 CONECT P1 4 O3P O1P O2P O1 CONECT O1P 2 P1 HO1P CONECT O2P 2 P1 HO2P CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 S1 H51 H52 CONECT S1 2 C5 C6 CONECT C6 4 S1 H61 H62 H63 CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET MRU 28 HETNAM MRU 5-S-METHYL-1-O-PHOSPHONO-5-THIO-D-RIBULOSE FORMUL MRU C6 H13 O7 P1 S1 RESIDUE MRV 78 CONECT F1 1 C18 CONECT O1 1 C16 CONECT C1 4 N1 C5 C6 H1 CONECT N1 3 C1 C4 C7 CONECT C10 4 C12 N2 H2 H3 CONECT C11 4 C19 C20 C4 H4 CONECT C12 4 C10 C13 H5 H6 CONECT C13 4 C12 C15 N5 H7 CONECT C14 4 C7 H8 H9 H10 CONECT C15 3 C13 C25 C26 CONECT C16 3 O1 C17 N5 CONECT C17 4 C16 C21 C22 H11 CONECT C18 4 F1 F2 C23 C24 CONECT C19 4 C11 H12 H13 H14 CONECT F2 1 C18 CONECT N2 3 C10 C2 C3 CONECT C2 4 N2 C5 C8 H16 CONECT C20 4 C11 H17 H18 H19 CONECT C21 4 C17 C23 H20 H21 CONECT C22 4 C17 C24 H22 H23 CONECT C23 4 C18 C21 H24 H25 CONECT C24 4 C18 C22 H26 H27 CONECT C25 3 C15 C27 H28 CONECT C26 3 C15 C28 H29 CONECT C27 3 C25 C29 H30 CONECT C28 3 C26 C29 H31 CONECT C29 3 C27 C28 H32 CONECT C3 4 N2 C6 C9 H33 CONECT N3 2 C4 N4 CONECT C4 3 N1 C11 N3 CONECT N4 2 N3 C7 CONECT N5 3 C13 C16 H34 CONECT C5 4 C1 C2 H35 H36 CONECT C6 4 C1 C3 H37 H38 CONECT C7 3 N1 C14 N4 CONECT C8 4 C2 C9 H39 H40 CONECT C9 4 C3 C8 H41 H42 CONECT H1 1 C1 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C17 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H16 1 C2 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C26 CONECT H30 1 C27 CONECT H31 1 C28 CONECT H32 1 C29 CONECT H33 1 C3 CONECT H34 1 N5 CONECT H35 1 C5 CONECT H36 1 C5 CONECT H37 1 C6 CONECT H38 1 C6 CONECT H39 1 C8 CONECT H40 1 C8 CONECT H41 1 C9 CONECT H42 1 C9 END HET MRV 78 HETNAM MRV 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2 HETNAM 2 MRV -yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl HETNAM 3 MRV }-1-phenylpropyl]cyclohexanecarboxamide FORMUL MRV C29 H41 F2 N5 O1 RESIDUE MRW 18 CONECT O1 2 C2 H1 CONECT C2 3 O1 C3 C12 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 N5 H3 CONECT N5 2 C4 C6 CONECT C6 3 N5 C7 C12 CONECT C7 3 C6 C8 H4 CONECT C8 3 C7 CL9 C10 CONECT CL9 1 C8 CONECT C10 3 C8 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C2 C6 C11 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C10 CONECT H6 1 C11 END HET MRW 18 HETNAM MRW 7-chloroquinolin-4-ol FORMUL MRW C9 H6 Cl1 N1 O1 RESIDUE MRX 35 CONECT BR 1 C6 CONECT C6 3 BR C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N9 C2 CONECT N9 3 C3 C8 HN9 CONECT C8 3 N9 C18 C7 CONECT C18 3 C8 N20 O19 CONECT N20 3 C18 H201 H202 CONECT O19 1 C18 CONECT C7 3 C8 C2 S10 CONECT C2 3 C1 C3 C7 CONECT S10 4 C7 O16 O17 N11 CONECT O16 1 S10 CONECT O17 1 S10 CONECT N11 3 S10 C15 C12 CONECT C15 4 N11 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 N11 C13 H121 H122 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN9 1 N9 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 END HET MRX 35 HETNAM MRX 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxa HETNAM 2 MRX mide FORMUL MRX C13 H14 Br1 N3 O3 S1 RESIDUE MRY 18 CONECT OAB 2 CAA HAB CONECT CAA 4 OAB CAC HAA1 HAA2 CONECT CAC 4 CAA OAD CAE HAC CONECT OAD 2 CAC HAD CONECT CAE 4 CAC OAF CAG HAE CONECT OAF 2 CAE HAF CONECT CAG 4 CAE OAH HAG1 HAG2 CONECT OAH 2 CAG HAH CONECT HAB 1 OAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAC 1 CAC CONECT HAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 OAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH 1 OAH END HET MRY 18 HETNAM MRY MESO-ERYTHRITOL FORMUL MRY C4 H10 O4 RESIDUE MRZ 22 CONECT C1 4 C6 C2 H1 H2 CONECT C6 4 C1 C5 H3 H4 CONECT C5 4 C6 N4 H5 H6 CONECT N4 3 C5 C3 C7 CONECT C3 4 N4 C2 H7 H8 CONECT C2 4 C1 C3 H9 H10 CONECT C7 3 N4 N8 N9 CONECT N8 3 C7 H11 H12 CONECT N9 2 C7 H13 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 N8 CONECT H12 1 N8 CONECT H13 1 N9 END HET MRZ 22 HETNAM MRZ piperidine-1-carboximidamide FORMUL MRZ C6 H13 N3 RESIDUE MS0 25 CONECT O1 2 C2 C5 CONECT C2 3 O1 C3 C19 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 C5 C7 CONECT C5 3 O1 C4 H5 CONECT C7 4 C4 C10 H7 H7A CONECT C10 3 C7 O11 O12 CONECT O11 2 C10 HO11 CONECT O12 1 C10 CONECT C14 3 C3 C16 H14 CONECT C16 3 C14 C18 H16 CONECT C18 3 C16 C19 O21 CONECT C19 3 C2 C18 H19 CONECT O21 2 C18 C22 CONECT C22 4 O21 H22 H22A H22B CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO11 1 O11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET MS0 25 HETNAM MS0 (6-methoxy-1-benzofuran-3-yl)acetic acid FORMUL MS0 C11 H10 O4 RESIDUE MS1 91 CONECT OE1 2 CD HE1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA C17 HN CONECT C17 3 N O17 C14 CONECT O17 1 C17 CONECT C14 3 C17 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C16 N10 CONECT C16 3 C11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N10 3 C11 C42 C9 CONECT C42 3 N10 O42 C2P CONECT O42 1 C42 CONECT C2P 3 C42 C3P H2P CONECT C3P 3 C2P C4P H3P CONECT C4P 3 C3P C5P N9 CONECT C5P 3 C4P N7 C6 CONECT N7 2 C5P C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4P C8 C1 CONECT C1 4 N9 O1 C2 H1 CONECT O1 2 C1 C4 CONECT C4 4 O1 C5 C3 H4 CONECT C5 4 C4 O6 H51 H52 CONECT O6 2 C5 P CONECT P 4 O6 O9 O8 O7 CONECT O9 1 P CONECT O8 2 P HO8 CONECT O7 2 P HO7 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT C6 3 C5P O62 N1 CONECT O62 1 C6 CONECT N1 3 C6 HN11 HN12 CONECT C9 4 N10 C6F H91 H92 CONECT C6F 3 C9 N5F C7F CONECT N5F 2 C6F C4A CONECT C4A 3 N5F C8A C4F CONECT C8A 3 C4A N1F C8F CONECT N1F 2 C8A C2F CONECT C2F 3 N1F N2F N3F CONECT N2F 3 C2F H2F1 H2F2 CONECT N3F 3 C2F C4F H3F CONECT C4F 3 C4A N3F O4F CONECT O4F 1 C4F CONECT C8F 3 C8A C7F H8F CONECT C7F 3 C6F C8F H7F CONECT C 3 CA O OT CONECT O 1 C CONECT OT 2 C HOT CONECT HE1 1 OE1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H2P 1 C2P CONECT H3P 1 C3P CONECT H8 1 C8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H2F1 1 N2F CONECT H2F2 1 N2F CONECT H3F 1 N3F CONECT H8F 1 C8F CONECT H7F 1 C7F CONECT HOT 1 OT END HET MS1 91 HETSYN MS1 BETA-DADF, MSA, MULTISUBSTRATE ADDUCT INHIBITOR HETNAM MS1 2-[4-((2-AMINO-4-OXO-3,4-DIHYDRO-PYRIDO[3,2-D]PYRIMIDIN HETNAM 2 MS1 -6-YLMETHYL)-{3-[5-CARBAMOYL-3-(3,4- DIHYDROXY-5-PHOSPH HETNAM 3 MS1 ONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-3H-IMIDAZOL-4-YL]-A HETNAM 4 MS1 CRYLOYL}-AMINO)-BENZOYLAMINO]- PENTANEDIOIC ACID FORMUL MS1 C32 H34 N9 O15 P1 RESIDUE MS2 37 CONECT C 4 C17 H1 H2 H3 CONECT BR1 1 C1 CONECT C1 3 BR1 C2A C2B CONECT C2A 3 C1 C3A H2A CONECT C3A 3 C2A C4 H3A CONECT C4 3 C3A C3B C5 CONECT C3B 3 C4 C2B H3B CONECT C2B 3 C1 C3B H2B CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 H61 H62 H63 CONECT N1 3 C5 C7 H99 CONECT C7 3 N1 O1 C8 CONECT O1 1 C7 CONECT C8 4 C7 C9A C17 S9B CONECT C9A 4 C8 CL15 CL16 C17 CONECT CL15 1 C9A CONECT CL16 1 C9A CONECT C17 4 C C8 C9A H17 CONECT O9B 1 S9B CONECT S9B 3 C8 O9B C12 CONECT C12 4 S9B H121 H122 H123 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H99 1 N1 CONECT H17 1 C17 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET MS2 37 HETNAM MS2 2,2-DICHLORO-1-METHANESULFINYL-3-METHYL-CYCLOPROPANECAR HETNAM 2 MS2 BOXYLIC ACID [1-(4-BROMO-PHENYL)-ETHYL]-AMIDE FORMUL MS2 C14 H16 Br1 Cl2 N1 O2 S1 RESIDUE MS3 108 CONECT C01 3 C02 C06 C31 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C06 H5 CONECT C06 3 C01 C05 H6 CONECT C07 3 C08 C12 C13 CONECT C08 3 C07 C09 H8 CONECT C09 3 C08 C10 H9 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT C13 4 C07 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C34 H15 CONECT C16 4 C15 C17 O33 H16 CONECT C17 4 C16 C18 O32 H17 CONECT C18 4 C17 C19 O30 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 H21 CONECT C22 4 N21 C23 C26 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT C26 3 C22 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H28 CONECT C29 4 N28 C51 H291 H292 CONECT O30 2 C18 C31 CONECT C31 4 C01 O30 H311 H312 CONECT O32 2 C17 H32 CONECT O33 2 C16 H33 CONECT C34 3 C15 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 C41 H37 CONECT C38 4 C37 C39 C40 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT C41 3 C37 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 H43 CONECT C44 4 N43 C45 H441 H442 CONECT C45 3 C44 C46 N50 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 N50 H49 CONECT N50 2 C45 C49 CONECT C51 3 C29 C52 N56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 N56 H55 CONECT N56 2 C51 C55 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H8 1 C08 CONECT H9 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H28 1 N28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H43 1 N43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 END HET MS3 108 HETSYN MS3 INHIBITOR MSA367 HETNAM MS3 N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-AMINOMETHANYL HETNAM 2 MS3 -PYRIDINE] FORMUL MS3 C42 H52 N6 O8 RESIDUE MS4 38 CONECT S2 4 O1 O2 O3 N1 CONECT O1 1 S2 CONECT O2 1 S2 CONECT O3 2 S2 C14 CONECT N1 3 S2 H11N H12N CONECT N3 2 C1 C2 CONECT N4 2 N5 C1 CONECT N5 3 N4 C2 CAO CONECT N6 1 C9 CONECT C1 3 N3 N4 H1 CONECT C2 3 N3 N5 H2 CONECT C3 3 C4 C8 CAO CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 CAV CONECT C8 3 C3 C7 H8 CONECT C9 2 N6 C6 CONECT CL 1 C13 CONECT C12 3 C13 CAV H12 CONECT C13 3 CL C12 C14 CONECT C14 3 O3 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 CAV H16 CONECT CAO 4 N5 C3 HAO1 HAO2 CONECT CAV 3 C7 C12 C16 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT H4 1 C4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 END HET MS4 38 HETSYN MS4 5'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-2'-cyanobip HETSYN 2 MS4 henyl-4-yl sulfamate HETNAM MS4 3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BIPHE HETNAM 2 MS4 NYL-4-YL SULFAMATE FORMUL MS4 C16 H12 Cl1 N5 O3 S1 RESIDUE MS5 48 CONECT OAE 1 SAZ CONECT SAZ 4 OAE OAD NAC OAR CONECT OAD 1 SAZ CONECT NAC 3 SAZ HAC1 HAC2 CONECT OAR 2 SAZ CAX CONECT CAX 3 OAR CAJ CAW CONECT CAJ 3 CAX CAU HAJ CONECT CAW 3 CAX OAQ CAK CONECT OAQ 2 CAW CAB CONECT CAB 4 OAQ HAB1 HAB2 HAB3 CONECT CAK 3 CAW CAV HAK CONECT CAV 3 CAK CAO CAU CONECT CAO 4 CAV NAY HAO1 HAO2 CONECT CAU 3 CAJ CAV CAL CONECT CAL 4 CAU CAM HAL1 HAL2 CONECT CAM 4 CAL NAY HAM1 HAM2 CONECT NAY 3 CAO CAM CAN CONECT CAN 4 NAY CAS HAN1 HAN2 CONECT CAS 3 CAN CAI CAG CONECT CAI 3 CAS CAT HAI CONECT CAG 3 CAS CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAT HAH CONECT CAT 3 CAI CAH OAP CONECT OAP 2 CAT CAA CONECT CAA 4 OAP HAA1 HAA2 HAA3 CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET MS5 48 HETSYN MS5 2-(3-methoxybenzyl)-6-O-sulfamoyl-7-methoxy-1,2,3,4-tet HETSYN 2 MS5 rahydroisoquinoline HETNAM MS5 7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquin HETNAM 2 MS5 olin-6-yl sulfamate FORMUL MS5 C18 H22 N2 O5 S1 RESIDUE MS7 41 CONECT N1 3 C4 HN1 HN1A CONECT C4 4 N1 C6 C34 H4 CONECT C6 4 C4 C9 H6 H6A CONECT C9 3 C6 C10 C17 CONECT C10 3 C9 C12 H10 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C15 O19 CONECT C15 3 C14 C17 H15 CONECT C17 3 C9 C15 H17 CONECT O19 2 C14 C20 CONECT C20 4 O19 C23 H20 H20A CONECT C23 3 C20 C24 C32 CONECT C24 3 C23 C26 H24 CONECT C26 3 C24 C28 H26 CONECT C28 3 C26 C30 H28 CONECT C30 3 C28 C32 H30 CONECT C32 3 C23 C30 H32 CONECT C34 3 C4 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C38 HN36 CONECT C38 4 N36 H38 H38A H38B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT HN36 1 N36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 END HET MS7 41 HETNAM MS7 O-benzyl-N-methyl-L-tyrosinamide FORMUL MS7 C17 H20 N2 O2 RESIDUE MS8 35 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HOXT CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CAS HB HBA CONECT CAS 4 CB CAJ CAN OAL CONECT CAJ 4 CAS CAQ HAJ HAJA CONECT CAN 3 CAS OAC OAE CONECT OAC 2 CAN HOAC CONECT OAE 1 CAN CONECT OAL 2 CAS CAR CONECT CAR 4 OAL CAQ CAH HAR CONECT CAQ 4 CAJ CAR OAK HAQ CONECT CAH 4 CAR CAP HAH HAHA CONECT CAP 4 CAH CAG HAP HAPA CONECT CAG 4 CAP OAK HAG HAGA CONECT OAK 2 CAQ CAG CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HOAC 1 OAC CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAG 1 CAG CONECT HAGA 1 CAG END HET MS8 35 HETNAM MS8 (2R,3aR,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-3, HETNAM 2 MS8 3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid FORMUL MS8 C11 H17 N1 O6 RESIDUE MS9 20 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C9 CONECT C3 3 C2 C5 H3 CONECT C5 3 C3 C6 N18 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C9 H7 CONECT C9 3 C2 C7 H9 CONECT C11 3 C6 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 C14 CONECT C14 4 O13 H14 H14A H14B CONECT N18 3 C5 HN18 HN1A CONECT H3 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN18 1 N18 CONECT HN1A 1 N18 END HET MS9 20 HETNAM MS9 methyl 2-amino-4-chlorobenzoate FORMUL MS9 C8 H8 Cl1 N1 O2 RESIDUE MSA 17 CONECT N 3 CA CN H CONECT CA 4 N C SB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CN 4 N HN1 HN2 HN3 CONECT SB 2 CA CG CONECT CG 4 SB HG1 HG2 HG3 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET MSA 17 HETNAM MSA (2-S-METHYL) SARCOSINE FORMUL MSA C4 H9 N1 O2 S1 RESIDUE MSB 19 CONECT S 4 OB1 OB2 CG HS1 CONECT OB1 1 S CONECT OB2 1 S CONECT CG 3 S CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ CH CONECT CH 4 OH HH1 HH2 HH3 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HS1 1 S END HET MSB 19 HETNAM MSB 1-METHYLOXY-4-SULFONE-BENZENE FORMUL MSB C7 H8 O3 S1 RESIDUE MSC 83 CONECT C01 4 O02 C03 C31 H011 CONECT O02 2 C01 H021 CONECT C03 4 C01 O04 C12 H031 CONECT O04 2 C03 C05 CONECT C05 4 O04 C06 H051 H052 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H071 CONECT C08 3 C07 C09 H081 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C06 C10 H111 CONECT C12 3 C03 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 H141 CONECT C15 4 N14 C16 C23 H151 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C16 C20 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C15 C22 O24 H231 CONECT O24 2 C23 H241 CONECT C31 4 C01 O32 C33 H311 CONECT O32 2 C31 H321 CONECT C33 4 C31 O34 C42 H331 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H351 H352 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C36 C40 H411 CONECT C42 3 C33 O43 N44 CONECT O43 1 C42 CONECT N44 3 C42 C45 H441 CONECT C45 4 N44 C46 H451 H452 CONECT C46 3 C45 C47 C51 CONECT C47 3 C46 C48 F CONECT C48 3 C47 C49 H481 CONECT C49 3 C48 C50 H491 CONECT C50 3 C49 C51 H501 CONECT C51 3 C46 C50 CL CONECT CL 1 C51 CONECT F 1 C47 CONECT H011 1 C01 CONECT H021 1 O02 CONECT H031 1 C03 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H141 1 N14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H241 1 O24 CONECT H311 1 C31 CONECT H321 1 O32 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 CONECT H441 1 N44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H481 1 C48 CONECT H491 1 C49 CONECT H501 1 C50 END HET MSC 83 HETSYN MSC INHIBITOR MSL370 HETNAM MSC 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO HETNAM 2 MSC -6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE FORMUL MSC C36 H36 Cl1 F1 N2 O7 RESIDUE MSD 45 CONECT C2 3 C3 C7 C42 CONECT C3 3 C2 N4 HC3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N8 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C2 C6 HC7 CONECT N8 3 C5 C9 HN8 CONECT C9 3 N8 S10 N11 CONECT S10 1 C9 CONECT N11 3 C9 C12 H11N CONECT C12 4 N11 C13 C14 H12C CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C12 C13 C15 H14C CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C18 O41 CONECT C18 3 C16 C19 H18C CONECT C19 3 C18 C20 H19C CONECT C20 3 C19 C21 C23 CONECT C21 3 C15 C20 O22 CONECT O22 2 C21 H22O CONECT C23 3 C20 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 H251 H252 H253 CONECT O41 2 C16 C44 CONECT C42 2 C2 N43 CONECT N43 1 C42 CONECT C44 4 O41 H441 H442 H443 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HN8 1 N8 CONECT H11N 1 N11 CONECT H12C 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14C 1 C14 CONECT H18C 1 C18 CONECT H19C 1 C19 CONECT H22O 1 O22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET MSD 45 HETNAM MSD 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL] HETNAM 2 MSD -3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA FORMUL MSD C19 H18 N4 O3 S1 RESIDUE MSE 20 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SE HG2 HG3 CONECT SE 2 CG CE CONECT CE 4 SE HE1 HE2 HE3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE END HET MSE 20 HETNAM MSE SELENOMETHIONINE FORMUL MSE C5 H11 N1 O2 Se1 RESIDUE MSF 11 CONECT O5 1 C1 CONECT O6 1 C1 CONECT C1 3 O5 O6 C2 CONECT C2 4 C1 SE3 H21 H22 CONECT SE3 2 C2 C4 CONECT C4 4 SE3 H41 H42 H43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MSF 11 HETNAM MSF [METHYLSELENO]ACETATE FORMUL MSF C3 H5 O2 Se1 1- RESIDUE MSG 36 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 C1 C5 CONECT C1 4 N7 H11 H12 H13 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 S6 N1 CONECT S6 1 C6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET MSG 36 HETNAM MSG 7-METHYL-6-THIO-GUANOSINE FORMUL MSG C11 H15 N5 O4 S1 RESIDUE MSH 26 CONECT S1 4 O2 O3 C4 C7 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C4 4 S1 HC41 HC42 HC43 CONECT C5 4 C6 HC51 HC52 HC53 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 S1 C6 C8 HC71 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 H101 H102 H103 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC53 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MSH 26 HETNAM MSH 3-METHANESULFONYL-HEXANE FORMUL MSH C7 H16 O2 S1 RESIDUE MSI 48 CONECT S1 4 N2 O4 O5 C5 CONECT N1 3 C2 C8 C1 CONECT N2 3 S1 C20 C12 CONECT O1 2 C13 C14 CONECT O2 1 C2 CONECT O3 1 C3 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C2 3 N1 O2 C3 CONECT C3 3 O3 C2 C9 CONECT C4 3 C5 C9 HC4 CONECT C5 3 S1 C4 C6 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C20 4 N2 C10 C13 H20 CONECT C10 4 C20 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 N2 C11 H121 H122 CONECT C13 4 O1 C20 H131 H132 CONECT C14 3 O1 C15 C19 CONECT C15 3 C14 C16 HC15 CONECT C16 3 C15 C17 HC16 CONECT C17 3 C16 C18 HC17 CONECT C18 3 C17 C19 HC18 CONECT C19 3 C14 C18 HC19 CONECT C1 4 N1 HC11 HC12 HC13 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H20 1 C20 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HC15 1 C15 CONECT HC16 1 C16 CONECT HC17 1 C17 CONECT HC18 1 C18 CONECT HC19 1 C19 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 END HET MSI 48 HETNAM MSI 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H- HETNAM 2 MSI INDOLE-2,3-DIONE FORMUL MSI C20 H20 N2 O5 S1 RESIDUE MSJ 49 CONECT O1 1 C2 CONECT C2 3 O1 N3 C7 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N5 O8 CONECT N5 3 C4 C6 C9 CONECT C6 3 N5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O8 1 C4 CONECT C9 4 N5 O10 H9 H9A CONECT C10 4 C13 N17 C25 C26 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT S12 4 O13 C14 N17 O19 CONECT C13 4 C10 C12 H13 H13A CONECT O13 1 S12 CONECT C14 3 S12 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT N17 3 C10 S12 HN17 CONECT C18 3 C17 C20 H18 CONECT O19 1 S12 CONECT C20 3 C14 C18 H20 CONECT C25 4 C10 H25 H25A H25B CONECT C26 4 C10 H26 H26A H26B CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET MSJ 49 HETNAM MSJ N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy] HETNAM 2 MSJ -2-methylpentan-2-yl}benzenesulfonamide FORMUL MSJ C17 H23 N3 O5 S1 RESIDUE MSL 23 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 4 CG OE NE CE CONECT OE 1 SD CONECT NE 2 SD HE CONECT CE 4 SD HE1 HE2 HE3 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE 1 NE CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE END HET MSL 23 HETSYN MSL METHIONINE SULFOXIMINE HETNAM MSL (2S)-2-AMINO-4-(METHYLSULFONIMIDOYL)BUTANOIC ACID FORMUL MSL C5 H12 N2 O3 S1 RESIDUE MSM 9 CONECT CB1 4 SG1 HB11 HB12 HB13 CONECT SG1 2 CB1 CD1 CONECT CD1 4 SG1 HD11 HD12 HD13 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 END HET MSM 9 HETNAM MSM (METHYLSULFANYL)METHANE FORMUL MSM C2 H6 S1 RESIDUE MSN 24 CONECT C5 4 N5 C4 C1 H5 CONECT N5 3 C5 HN51 HN52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C5 C2 S6 H1 CONECT S6 2 C1 C7 CONECT C7 4 S6 H71 H72 H73 CONECT H5 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET MSN 24 HETNAM MSN (1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,2 HETNAM 2 MSN ,3-TRIOL FORMUL MSN C6 H13 N1 O3 S1 RESIDUE MSO 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O OXT CONECT CG 4 CB SE HG2 HG3 CONECT SE 3 CG OE CE CONECT OE 1 SE CONECT CE 4 SE HE1 HE2 HE3 CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET MSO 21 HETNAM MSO SELENOMETHIONINE SELENOXIDE FORMUL MSO C5 H11 N1 O3 Se1 RESIDUE MSP 56 CONECT N2 3 CA HN21 HN22 CONECT CA 4 N2 CB C9 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C9 3 CA N8 O1 CONECT N8 3 C9 S1 HN8 CONECT S1 4 N8 O1S O2S O5' CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O5' 2 S1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 4 N9 C5 N3 H4 CONECT O1 1 C9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HN8 1 N8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN1 1 N1 CONECT H3 1 C2 CONECT H4 1 C4 END HET MSP 56 HETNAM MSP 5'-O-[(L-METHIONYL)-SULPHAMOYL]ADENOSINE FORMUL MSP C15 H25 N7 O7 S2 RESIDUE MSQ 40 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H21 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 N12 CONECT C7 3 C4 C8 H71 CONECT C8 3 C7 C9 O26 CONECT C9 3 C8 C10 O31 CONECT C10 3 C5 C9 H101 CONECT N12 3 C6 C14 H121 CONECT C14 3 N12 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 S21 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT S21 2 C16 C22 CONECT C22 4 S21 H221 H222 H223 CONECT O26 2 C8 C27 CONECT C27 4 O26 H271 H272 H273 CONECT O31 2 C9 C32 CONECT C32 4 O31 H321 H322 H323 CONECT H21 1 C2 CONECT H71 1 C7 CONECT H101 1 C10 CONECT H121 1 N12 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET MSQ 40 HETNAM MSQ 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE FORMUL MSQ C17 H17 N3 O2 S1 RESIDUE MSR 20 CONECT C12 3 C13 C11 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O17 C15 CONECT O17 2 C14 HO17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 N3 CONECT N3 3 C11 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO17 1 O17 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET MSR 20 HETNAM MSR 4-(1H-IMIDAZOL-1-YL)PHENOL FORMUL MSR C9 H8 N2 O1 RESIDUE MSS 38 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 3 C6 C9 H5 CONECT C6 4 N5 C7 C1' H6 CONECT C7 4 C6 N8 O3' H7 CONECT N8 3 C7 C10 H8 CONECT C9 3 C4 N5 C10 CONECT C10 3 N1 N8 C9 CONECT C1' 3 C6 S1' C2' CONECT S1' 2 C1' MOM1 CONECT C2' 3 C1' S2' C3' CONECT S2' 2 C2' MOM1 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C7 C3' CONECT C4' 4 C3' O4' H4'1 H4'2 CONECT O4' 2 C4' P CONECT P 4 O4' O1P O2P O3P CONECT O1P 2 P HP1 CONECT O2P 2 P HP2 CONECT O3P 1 P CONECT MOM1 3 S1' S2' OM1 CONECT OM1 1 MOM1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3 1 N3 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 N8 CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HP1 1 O1P CONECT HP2 1 O2P END HET MSS 38 HETNAM MSS (MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM FORMUL MSS C10 H12 Mo1 N5 O7 P1 S2 RESIDUE MST 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 S7 N3 CONECT S7 2 C2 C8 CONECT C8 4 S7 H83 H82 H81 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 N5 CONECT N9 3 C4 C10 H9 CONECT C10 4 N9 C11 C12 C13 CONECT C11 4 C10 H113 H112 H111 CONECT C12 4 C10 H123 H122 H121 CONECT C13 4 C10 H133 H132 H131 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N14 CONECT N14 3 C6 C15 H14 CONECT C15 4 N14 C16 H152 H151 CONECT C16 4 C15 H163 H162 H161 CONECT H83 1 C8 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H9 1 N9 CONECT H113 1 C11 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H123 1 C12 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H133 1 C13 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H14 1 N14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H163 1 C16 CONECT H162 1 C16 CONECT H161 1 C16 END HET MST 35 HETNAM MST 2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE FORMUL MST C10 H19 N5 S1 RESIDUE MSU 17 CONECT C1 3 O1 C2 OXT CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 OT1 OT2 CONECT OT1 1 C4 CONECT OT2 2 C4 CT CONECT CT 4 OT2 HT1 HT2 HT3 CONECT OXT 2 C1 HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HT1 1 CT CONECT HT2 1 CT CONECT HT3 1 CT CONECT HXT 1 OXT END HET MSU 17 HETNAM MSU SUCCINIC ACID MONOMETHYL ESTER FORMUL MSU C5 H8 O4 RESIDUE MSX 27 CONECT O3 2 C6 H3 CONECT C6 4 O3 C C5 H6 CONECT C 4 C6 O C1 H CONECT O 2 C HA CONECT C5 4 C6 O2 C3 H5 CONECT O2 2 C5 H2 CONECT C3 4 C5 S1 O1 HB CONECT S1 2 C3 C4 CONECT C4 4 S1 H41C H42C H43C CONECT O1 2 C3 C1 CONECT C1 4 C O1 C2 H1 CONECT C2 4 C1 S H21C H22C CONECT S 2 C2 HS CONECT H3 1 O3 CONECT H6 1 C6 CONECT H 1 C CONECT H5 1 C5 CONECT HA 1 O CONECT H1 1 C1 CONECT H2 1 O2 CONECT HB 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HS 1 S END HET MSX 27 HETNAM MSX 1,6-DIDEOXY-DITHIO-METHYL-ALPHA-D-MANNOSE FORMUL MSX C7 H14 O4 S2 RESIDUE MSY 28 CONECT N 3 S HN HNA CONECT S 4 N O1 O2 CA1 CONECT O1 1 S CONECT O2 1 S CONECT CA1 3 S CA2 CA6 CONECT CA2 3 CA1 CA3 HA2 CONECT CA3 3 CA2 CA4 NB1 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT NB1 3 CA3 NB2 CP5 CONECT NB2 2 NB1 CP3 CONECT CME 4 CP3 HME HMEA HMEB CONECT CP3 3 NB2 CME CP4 CONECT CP4 4 CP3 CP5 HP4 HP4A CONECT CP5 3 NB1 CP4 OPY CONECT OPY 1 CP5 CONECT HN 1 N CONECT HNA 1 N CONECT HA2 1 CA2 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HME 1 CME CONECT HMEA 1 CME CONECT HMEB 1 CME CONECT HP4 1 CP4 CONECT HP4A 1 CP4 END HET MSY 28 HETNAM MSY 3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesu HETNAM 2 MSY lfonamide FORMUL MSY C10 H11 N3 O3 S1 RESIDUE MSZ 32 CONECT C16 3 C13 C17 H1 CONECT C13 3 C16 C14 O12 CONECT C14 3 C13 C15 H2 CONECT C15 3 C14 C18 C19 CONECT C18 3 C15 C17 H3 CONECT C17 3 C16 C18 H4 CONECT F20 1 C19 CONECT C19 4 C15 F20 F22 F21 CONECT F22 1 C19 CONECT F21 1 C19 CONECT O12 2 C13 C8 CONECT C8 4 O12 C9 C7 H5 CONECT C9 3 C8 O10 O11 CONECT O10 2 C9 H6 CONECT O11 1 C9 CONECT C2 3 C4 C5 CL CONECT C4 3 C2 C3 H7 CONECT C3 3 C4 C7 H8 CONECT C7 3 C8 C3 C6 CONECT C6 3 C7 C5 H9 CONECT C5 3 C2 C6 H10 CONECT CL 1 C2 CONECT H1 1 C16 CONECT H2 1 C14 CONECT H3 1 C18 CONECT H4 1 C17 CONECT H5 1 C8 CONECT H6 1 O10 CONECT H7 1 C4 CONECT H8 1 C3 CONECT H9 1 C6 CONECT H10 1 C5 END HET MSZ 32 HETSYN MSZ Metaglidasen (S enantiomer) HETNAM MSZ (2S)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethano HETNAM 2 MSZ ic acid FORMUL MSZ C15 H10 Cl1 F3 O3 RESIDUE MT0 19 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 N3 C12 CONECT N3 2 C2 N4 CONECT N4 2 N3 C5 CONECT C5 3 N4 CL6 C7 CONECT CL6 1 C5 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C2 C7 C11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET MT0 19 HETNAM MT0 1-CHLORO-4-METHYLPHTHALAZINE FORMUL MT0 C9 H7 Cl1 N2 RESIDUE MT1 56 CONECT N1 3 C2 C8A H1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA21 HA22 CONECT N3 2 C2 C4 CONECT C4 3 N3 NA4 C4A CONECT NA4 3 C4 HA41 HA42 CONECT C4A 3 C4 N5 C8A CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 CM C14 CONECT CM 4 N10 HM1 HM2 HM3 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N CT CB HA CONECT CT 3 CA O1 O2 CONECT O1 2 CT HO1 CONECT O2 1 CT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT H 1 N CONECT H1 1 N1 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT HA41 1 NA4 CONECT HA42 1 NA4 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA 1 CA CONECT HO1 1 O1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET MT1 56 HETSYN MT1 METHOTREXATE PROTONATED AT N1 HETNAM MT1 N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)A HETNAM 2 MT1 MINO}BENZOYL)-L-GLUTAMIC ACID FORMUL MT1 C20 H23 N8 O5 1+ RESIDUE MT2 27 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HXT CONECT CA 4 C N CB HA CONECT N 3 CA HN2 H CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 3 CG CE C15 CONECT CE 4 SD HE1 HE2 HE3 CONECT C14 4 C15 H14 H14A H14B CONECT C15 4 SD C14 H15 H15A CONECT HA 1 CA CONECT HN2 1 N CONECT H 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HXT 1 OXT END HET MT2 27 HETSYN MT2 S-ethyl-L-Methionine HETNAM MT2 [(3S)-3-amino-3-carboxypropyl](ethyl)methylsulfonium FORMUL MT2 C7 H16 N1 O2 S1 1+ RESIDUE MT3 61 CONECT N1 3 C8 C29 C9 CONECT N3 2 C22 C23 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C7 3 C8 C10 C14 CONECT C8 3 N1 C7 O4 CONECT C10 3 C7 N2 H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C16 C14 H15 CONECT C17 3 C22 C18 C25 CONECT C20 3 C21 O2 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 N3 C17 C21 CONECT C24 3 C23 C25 H24 CONECT C26 4 O1 H26 H26A H26B CONECT C28 4 C9 C1 H28 H28A CONECT C27 4 O2 H27 H27A H27B CONECT O2 2 C20 C27 CONECT C19 3 C20 O1 C18 CONECT O1 2 C26 C19 CONECT C18 3 C17 C19 H18 CONECT C23 3 N3 C24 H23 CONECT C25 3 C17 C24 O3 CONECT O3 2 C25 C11 CONECT C11 3 O3 C12 C16 CONECT C12 3 C13 C11 F1 CONECT F1 1 C12 CONECT C16 3 C15 C11 H16 CONECT C14 3 C7 C13 C15 CONECT O4 1 C8 CONECT C29 4 N1 H29 H29A H29B CONECT N2 2 C10 C9 CONECT C9 3 N1 C28 N2 CONECT C1 3 C6 C28 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H16 1 C16 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H2 1 C2 CONECT H3 1 C3 END HET MT3 61 HETNAM MT3 2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluor HETNAM 2 MT3 ophenyl}-3-methylpyrimidin-4(3H)-one FORMUL MT3 C29 H24 F1 N3 O4 RESIDUE MT4 60 CONECT N1 2 C2 C3 CONECT N3 2 C20 C21 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C1 O3 CONECT C6 3 C7 O1 C9 CONECT C7 3 C6 C8 O2 CONECT C8 3 C7 C2 H8 CONECT C10 4 O2 H10 H10A H10B CONECT C13 3 C12 C14 F2 CONECT C15 3 C14 C16 C18 CONECT C17 3 C12 C16 H17 CONECT C20 3 N3 N2 N4 CONECT C21 3 N3 C18 H21 CONECT C22 4 N2 H22 H22A H22B CONECT C24 3 C23 C25 H24 CONECT C26 3 C25 F1 C27 CONECT C28 3 C23 C27 H28 CONECT O2 2 C7 C10 CONECT O1 2 C6 C11 CONECT C11 4 O1 H11 H11A H11B CONECT C9 3 C6 C1 H9 CONECT C1 3 C5 C9 C2 CONECT C2 3 N1 C8 C1 CONECT C3 3 N1 C4 H3 CONECT O3 2 C5 C12 CONECT C12 3 C13 C17 O3 CONECT C14 3 C13 C15 H14 CONECT F2 1 C13 CONECT C16 3 C15 C17 H16 CONECT C18 3 C15 C21 C19 CONECT C19 3 C18 O4 N2 CONECT O4 1 C19 CONECT N2 3 C20 C22 C19 CONECT N4 3 C20 C23 HN4 CONECT C23 3 C24 C28 N4 CONECT C25 3 C24 C26 H25 CONECT F1 1 C26 CONECT C27 3 C26 C28 H27 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN4 1 N4 CONECT H25 1 C25 CONECT H27 1 C27 END HET MT4 60 HETNAM MT4 5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}- HETNAM 2 MT4 2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one FORMUL MT4 C28 H22 F2 N4 O4 RESIDUE MT5 52 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H23 H24 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 H9 CONECT C10 3 N9 N11 N14 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 N14 C21 H13 CONECT N14 3 C10 C13 C15 CONECT C15 4 N14 O16 C17 H15 CONECT O16 2 C15 H16 CONECT C17 4 C15 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 O20 C21 H19 CONECT O20 2 C19 H20 CONECT C21 4 C13 C19 O22 H21 CONECT O22 2 C21 H22 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H20 1 O20 CONECT H22 1 O22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H9 1 N9 CONECT H23 1 C2 CONECT H24 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H15 1 C15 CONECT H16 1 O16 END HET MT5 52 HETNAM MT5 N-[(3E,5R,6R,7S,8R,8AR)-5,6,7,8-TETRAHYDROXYHEXAHYDROIM HETNAM 2 MT5 IDAZO[1,5-A]PYRIDIN-3(2H)-YLIDENE]OCTAN-1-AMINIUM FORMUL MT5 C15 H30 N3 O4 1+ RESIDUE MT7 150 CONECT O14 2 C14 HO14 CONECT C14 4 O14 C13 C15 H14 CONECT C13 4 C14 O13 C12 H13 CONECT O13 2 C13 HO13 CONECT C12 4 C13 O12 C11 H12 CONECT O12 2 C12 HO12 CONECT C11 4 C12 O15 O24 H11 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C11 C15 CONECT C16 4 C15 O16 H16 H16A CONECT O16 2 C16 HO16 CONECT O24 2 C11 C24 CONECT C24 4 O24 C23 C25 H24 CONECT C23 4 C24 O23 C22 H23 CONECT O23 2 C23 HO23 CONECT C22 4 C23 O22 C21 H22 CONECT O22 2 C22 HO22 CONECT C21 4 C22 O25 O34 H21 CONECT C25 4 C24 O25 C26 H25 CONECT O25 2 C21 C25 CONECT C26 4 C25 O26 H26 H26A CONECT O26 2 C26 HO26 CONECT O34 2 C21 C34 CONECT C34 4 O34 C33 C35 H34 CONECT C33 4 C34 O33 C32 H33 CONECT O33 2 C33 HO33 CONECT C32 4 C33 O32 C31 H32 CONECT O32 2 C32 HO32 CONECT C31 4 C32 O35 O44 H31 CONECT C35 4 C34 O35 C36 H35 CONECT O35 2 C31 C35 CONECT C36 4 C35 O36 H36 H36A CONECT O36 2 C36 HO36 CONECT O44 2 C31 C44 CONECT C44 4 O44 C43 C45 H44 CONECT C43 4 C44 O43 C42 H43 CONECT O43 2 C43 HO43 CONECT C42 4 C43 O42 C41 H42 CONECT O42 2 C42 HO42 CONECT C41 4 C42 O45 O54 H41 CONECT C45 4 C44 O45 C46 H45 CONECT O45 2 C41 C45 CONECT C46 4 C45 O46 H46 H46A CONECT O46 2 C46 HO46 CONECT O54 2 C41 C54 CONECT C54 4 O54 C53 C55 H54 CONECT C53 4 C54 O53 C52 H53 CONECT O53 2 C53 HO53 CONECT C52 4 C53 O52 C51 H52 CONECT O52 2 C52 HO52 CONECT C51 4 C52 O55 O64 H51 CONECT C55 4 C54 O55 C56 H55 CONECT O55 2 C51 C55 CONECT C56 4 C55 O56 H56 H56A CONECT O56 2 C56 HO56 CONECT O64 2 C51 C64 CONECT C64 4 O64 C63 C65 H64 CONECT C63 4 C64 O63 C62 H63 CONECT O63 2 C63 HO63 CONECT C62 4 C63 O62 C61 H62 CONECT O62 2 C62 HO62 CONECT C61 4 C62 O65 O74 H61 CONECT C65 4 C64 O65 C66 H65 CONECT O65 2 C61 C65 CONECT C66 4 C65 O66 H66 H66A CONECT O66 2 C66 HO66 CONECT O74 2 C61 C74 CONECT C74 4 O74 C73 C75 H74 CONECT C73 4 C74 O73 C72 H73 CONECT O73 2 C73 HO73 CONECT C72 4 C73 O72 C71 H72 CONECT O72 2 C72 HO72 CONECT C71 4 C72 O71 O75 H71 CONECT O71 2 C71 HO71 CONECT C75 4 C74 O75 C76 H75 CONECT O75 2 C71 C75 CONECT C76 4 C75 O76 H76 H76A CONECT O76 2 C76 HO76 CONECT HO14 1 O14 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO16 1 O16 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO26 1 O26 CONECT H34 1 C34 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HO36 1 O36 CONECT H44 1 C44 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H41 1 C41 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT HO46 1 O46 CONECT H54 1 C54 CONECT H53 1 C53 CONECT HO53 1 O53 CONECT H52 1 C52 CONECT HO52 1 O52 CONECT H51 1 C51 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT HO56 1 O56 CONECT H64 1 C64 CONECT H63 1 C63 CONECT HO63 1 O63 CONECT H62 1 C62 CONECT HO62 1 O62 CONECT H61 1 C61 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT HO66 1 O66 CONECT H74 1 C74 CONECT H73 1 C73 CONECT HO73 1 O73 CONECT H72 1 C72 CONECT HO72 1 O72 CONECT H71 1 C71 CONECT HO71 1 O71 CONECT H75 1 C75 CONECT H76 1 C76 CONECT H76A 1 C76 CONECT HO76 1 O76 END HET MT7 150 HETNAM MT7 alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1 HETNAM 2 MT7 ->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranos HETNAM 3 MT7 yl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopy HETNAM 4 MT7 ranosyl-(1->4)-beta-D-glucopyranose FORMUL MT7 C42 H72 O36 RESIDUE MT8 31 CONECT C1 4 O1 C2 C6 C20 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N7 H3 H3A CONECT C6 4 C1 H6 H6A H6B CONECT N7 3 C3 C8 C15 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C20 H14 CONECT C15 3 N7 C11 C20 CONECT C20 3 C1 C14 C15 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET MT8 31 HETNAM MT8 (1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido HETNAM 2 MT8 [3,2,1-ij]quinolin-5-one FORMUL MT8 C13 H15 N1 O2 RESIDUE MT9 76 CONECT C4 4 C3 C5 O7 C25 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 C13 CONECT C13 3 O3 O2 C12 CONECT O2 1 C13 CONECT C5 3 C4 C6 H5 CONECT C12 4 C13 C11 C14 H12 CONECT C11 4 C12 C10 O4 H11 CONECT C10 4 C11 C9 C23 H10 CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 C24 H8 CONECT C7 3 C8 C6 O1 CONECT C6 3 C5 C7 H6 CONECT O1 1 C7 CONECT O7 2 C4 HO7 CONECT C25 4 C4 H25 H25A H25B CONECT C2 4 C3 C1 H2 H2A CONECT C24 4 C8 H24 H24A H24B CONECT C23 4 C10 H23 H23A H23B CONECT O4 2 C11 C15 CONECT C14 4 C12 H14 H14A H14B CONECT C16 4 C15 C17 O6 H16 CONECT C15 4 O4 C16 O5 H15 CONECT O5 2 C15 C19 CONECT C19 4 O5 C18 C20 H19 CONECT C18 4 C19 C17 H18 H18A CONECT C17 4 C16 C18 N1 H17 CONECT O6 2 C16 HO6 CONECT N1 3 C17 C21 C22 CONECT C20 4 C19 H20 H20A H20B CONECT C21 4 N1 H21 H21A H21B CONECT C22 4 N1 H22 H22A H22B CONECT C1 4 C2 H1 H1A H1B CONECT H3 1 C3 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT HO6 1 O6 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET MT9 76 HETSYN MT9 methymycin HETNAM MT9 (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-11-hydroxy-3,5,7,11-t HETNAM 2 MT9 etramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-tride HETNAM 3 MT9 oxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside FORMUL MT9 C25 H43 N1 O7 RESIDUE MTA 35 CONECT CS 4 S5' HCS1 HCS2 HCS3 CONECT S5' 2 CS C5' CONECT C5' 4 S5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C2' 4 O2' C3' C1' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET MTA 35 HETNAM MTA 5'-DEOXY-5'-METHYLTHIOADENOSINE FORMUL MTA C11 H15 N5 O3 S1 RESIDUE MTB 40 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C6' N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' CT3 CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C 3 C2 O OXT CONECT CT3 4 C3' CHV CHW CHX CONECT CHV 4 CT3 H11 H12 H13 CONECT CHW 4 CT3 H21 H22 H23 CONECT CHX 4 CT3 H31 H32 H33 CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O4' 2 C4' HO4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H11 1 CHV CONECT H12 1 CHV CONECT H13 1 CHV CONECT H21 1 CHW CONECT H22 1 CHW CONECT H23 1 CHW CONECT H31 1 CHX CONECT H32 1 CHX CONECT H33 1 CHX CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET MTB 40 HETNAM MTB 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID FORMUL MTB C17 H18 N2 O3 RESIDUE MTC 43 CONECT C1 4 C2 C12 H11A H12 CONECT C2 2 C1 C3 CONECT C3 2 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 2 C5 C7 CONECT C7 2 C6 C8 CONECT C8 4 C7 C9 C13 O8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 O10 CONECT C11 3 C10 C12 N11 CONECT C12 3 C1 C11 C13 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 S1 H151 H152 CONECT C16 4 S3 H161 H162 H163 CONECT C17 3 O71 O72 N11 CONECT C18 4 O72 H181 H182 H183 CONECT O8 2 C8 HO8 CONECT O10 1 C10 CONECT O71 1 C17 CONECT O72 2 C17 C18 CONECT N11 3 C11 C17 H11 CONECT S1 2 C15 S2 CONECT S2 2 S1 S3 CONECT S3 2 C16 S2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO8 1 O8 CONECT H11 1 N11 END HET MTC 43 HETNAM MTC [1,8-DIHYDROXY-11-OXO-13-(2-METHYLTRITHIO-ETHYLIDENE)-B HETNAM 2 MTC ICYCLO[7.3.1]TRIDECA-4,9-DIENE-2,6-DIYN-10-YL]-CARBAMIC HETNAM 3 MTC ACID METHYL ESTER FORMUL MTC C18 H17 N1 O4 S3 RESIDUE MTD 11 CONECT O5 1 C1 CONECT O6 1 C1 CONECT C1 3 O5 O6 C2 CONECT C2 4 C1 TE3 H21 H22 CONECT TE3 2 C2 C4 CONECT C4 4 TE3 H41 H42 H43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MTD 11 HETNAM MTD [METHYLTELLURO]ACETATE FORMUL MTD C3 H5 O2 Te1 1- RESIDUE MTE 38 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 3 C6 C9 HN5 CONECT C6 4 N5 C7 C1' H6 CONECT C7 4 C6 N8 O3' H7 CONECT N8 3 C7 C10 HN8 CONECT C9 3 C4 N5 C10 CONECT C10 3 N1 N8 C9 CONECT C1' 3 C6 S1' C2' CONECT S1' 2 C1' H1S CONECT C2' 3 C1' S2' C3' CONECT S2' 2 C2' H2S CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C7 C3' CONECT C4' 4 C3' O4' H4'1 H4'2 CONECT O4' 2 C4' P CONECT P 4 O4' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H1S 1 S1' CONECT H2S 1 S2' CONECT H3' 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET MTE 38 HETNAM MTE PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8 HETNAM 2 MTE A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRAC HETNAM 3 MTE EN-7-YLMETHYL)ESTER FORMUL MTE C10 H14 N5 O6 P1 S2 RESIDUE MTF 9 CONECT C 3 S N H CONECT S 1 C CONECT N 3 C CM HN CONECT CM 4 N HM1 HM2 HM3 CONECT H 1 C CONECT HN 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET MTF 9 HETNAM MTF N-METHYLTHIOFORMAMIDE FORMUL MTF C2 H5 N1 S1 RESIDUE MTG 11 CONECT O5 1 C1 CONECT O6 1 C1 CONECT C1 3 O5 O6 C2 CONECT C2 4 C1 S3 H21 H22 CONECT S3 2 C2 C4 CONECT C4 4 S3 H41 H42 H43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MTG 11 HETNAM MTG [METHYLTHIO]ACETATE FORMUL MTG C3 H5 O2 S1 1- RESIDUE MTH 36 CONECT CS 4 S5' HCS1 HCS2 HCS3 CONECT S5' 2 CS C5' CONECT C5' 4 S5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'1 CONECT O4' 2 C4' C1' CONECT C2' 4 O2' C3' C1' H2'1 CONECT O2' 2 C2' HO21 CONECT C3' 4 C4' C2' O3' H3'1 CONECT O3' 2 C3' HO31 CONECT C1' 4 O4' C2' N9 H1'1 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 HC81 CONECT C7 3 C8 C5 HC71 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC21 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H2'1 1 C2' CONECT HO21 1 O2' CONECT H3'1 1 C3' CONECT HO31 1 O3' CONECT H1'1 1 C1' CONECT HC81 1 C8 CONECT HC71 1 C7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC21 1 C2 END HET MTH 36 HETSYN MTH 5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN HETNAM MTH 2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFAN HETNAM 2 MTH YLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL FORMUL MTH C12 H16 N4 O3 S1 RESIDUE MTI 37 CONECT CS 4 S5' HS1 HS2 HS3 CONECT S5' 2 CS C5' CONECT C5' 4 S5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 4 C4' C1' H4'1 H4'2 CONECT C2' 4 O2' C3' C1' H1 CONECT O2' 2 C2' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN1 1 N1 CONECT H3 1 C2 END HET MTI 37 HETSYN MTI (1S)-1-(0-DEAZAHYPOXANTHIN-9-YL)-1,4-DIDEOXY-1,4-IMINO- HETSYN 2 MTI 5-METHYLTHIO-D-RIBITOL, MT-IMMUCILLIN-H, MT-IMMH HETNAM MTI 3,4-DIHYDROXY-2-[(METHYLSULFANYL)METHYL]-5-(4-OXO-4,5-D HETNAM 2 MTI IHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)PYRROLIDINIUM FORMUL MTI C12 H17 N4 O3 S1 1+ RESIDUE MTJ 30 CONECT N 3 CN CA HN1 CONECT CN 4 N HN1A HN2 HN3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OM CE2 CONECT OM 2 CZ CM CONECT CM 4 OM HM1 HM2 HM3 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA O27 O28 CONECT O27 1 C CONECT O28 2 C H28 CONECT HN1 1 N CONECT HN1A 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT H28 1 O28 END HET MTJ 30 HETNAM MTJ N,O-DIMETHYL-L-TYROSINE FORMUL MTJ C11 H15 N1 O3 RESIDUE MTK 77 CONECT CAQ 3 CAS CBG HAQ CONECT CAS 3 CAQ CBK HAS CONECT CBK 3 CAS CAR CBL CONECT CAR 3 CBK CAO HAR CONECT CAO 3 CAR CBE HAO CONECT CBE 3 CAO CLAF CAU CONECT CLAF 1 CBE CONECT CAU 3 CBE CBL HAU CONECT CBL 3 CBK CAU NBB CONECT NBB 2 CBL CBG CONECT CBG 3 CAQ NBB CAH CONECT CAH 3 CBG CAG HAH CONECT CAG 3 CAH CBF HAG CONECT CBF 3 CAG CAT CAL CONECT CAT 3 CBF CBI HAT CONECT CAL 3 CBF CAK HAL CONECT CAK 3 CAL CAN HAK CONECT CAN 3 CAK CBI HAN CONECT CBI 3 CAT CAN CBM CONECT CBM 4 CBI SBC CAW HBM CONECT SBC 2 CBM CAZ CONECT CAZ 4 SBC CBO HAZ1 HAZ2 CONECT CBO 4 CAZ CAX CAY CBA CONECT CAX 4 CBO CAY HAX1 HAX2 CONECT CAY 4 CBO CAX HAY1 HAY2 CONECT CBA 4 CBO CBD HBA1 HBA2 CONECT CBD 3 CBA OAC OAD CONECT OAC 2 CBD HOAC CONECT OAD 1 CBD CONECT CAW 4 CBM CAV HAW1 HAW2 CONECT CAV 4 CAW CBH HAV1 HAV2 CONECT CBH 3 CAV CAM CBJ CONECT CAM 3 CBH CAI HAM CONECT CAI 3 CAM CAJ HAI CONECT CAJ 3 CAI CAP HAJ CONECT CAP 3 CAJ CBJ HAP CONECT CBJ 3 CBH CAP CBN CONECT CBN 4 CBJ CAA CAB OAE CONECT CAA 4 CBN HAA1 HAA2 HAA3 CONECT CAB 4 CBN HAB1 HAB2 HAB3 CONECT OAE 2 CBN HOAE CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT HAU 1 CAU CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAT 1 CAT CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HBM 1 CBM CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HOAC 1 OAC CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HOAE 1 OAE END HET MTK 77 HETSYN MTK 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl] HETSYN 2 MTK phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfan HETSYN 3 MTK ylmethyl]cyclopropyl]ethanoic acid HETNAM MTK MONTELUKAST FORMUL MTK C35 H36 Cl1 N1 O3 S1 RESIDUE MTL 26 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET MTL 26 HETNAM MTL D-MANNITOL FORMUL MTL C6 H14 O6 RESIDUE MTM 39 CONECT CS 4 S5' HCS1 HCS2 HCS3 CONECT S5' 2 CS C5' CONECT C5' 4 S5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN4 CONECT C2' 4 O2' C3' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 4 C5 N6 N1 H6 CONECT N6 3 C6 H61 H62 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C9 C5 N3 CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN4 1 N4' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H7 1 N7 CONECT H6 1 C6 CONECT H61 1 N6 CONECT H62 1 N6 CONECT HN1 1 N1 CONECT H2 1 C2 END HET MTM 39 HETSYN MTM (1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-5- HETSYN 2 MTM METHYLTHIO-D-RIBITOL HETNAM MTM (3S,4R)-2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-[ HETNAM 2 MTM (METHYLSULFANYL)METHYL]PYRROLIDINE-3,4-DIOL FORMUL MTM C12 H19 N5 O2 S1 RESIDUE MTN 34 CONECT O1 1 N1 CONECT N1 3 O1 C1 C5 CONECT C1 4 N1 C2 C8 C9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 S1 H41 H42 CONECT S1 2 C4 S2 CONECT C5 4 N1 C3 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C8 4 C1 H81 H82 H83 CONECT C9 4 C1 H91 H92 H93 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT S2 4 S1 O2 O3 C12 CONECT O2 1 S2 CONECT O3 1 S2 CONECT C12 4 S2 H4 H1 H3 CONECT H4 1 C12 CONECT H1 1 C12 CONECT H3 1 C12 END HET MTN 34 HETSYN MTN MTSL HETNAM MTN S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3- HETNAM 2 MTN yl)methyl] methanesulfonothioate FORMUL MTN C10 H18 N1 O3 S2 RESIDUE MTO 3 CONECT O 2 H1 H2 CONECT H1 1 O CONECT H2 1 O END HET MTO 3 HETNAM MTO BOUND WATER FORMUL MTO H2 O1 RESIDUE MTP 34 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 S6 N1 CONECT S6 2 C6 CS CONECT CS 4 S6 HS1 HS2 HS3 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS CONECT H2 1 C2 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET MTP 34 HETSYN MTP 9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE HETNAM MTP 2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHY HETNAM 2 MTP DRO-FURAN-3,4-DIOL FORMUL MTP C11 H14 N4 O4 S1 RESIDUE MTQ 35 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2L H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 2 C6 C9 CONECT C6 3 N5 C7 C1' CONECT C7 4 C6 N8 O3' H7 CONECT N8 3 C7 C10 H8 CONECT C9 3 C4 N5 C10 CONECT C10 3 N1 N8 C9 CONECT C1' 3 C6 S1' C2' CONECT S1' 2 C1' MOM1 CONECT C2' 3 C1' S2' C3' CONECT S2' 2 C2' MOM1 CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C7 C3' CONECT C4' 4 C3' O4' H4'1 H4'2 CONECT O4' 2 C4' P CONECT P 4 O4' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT MOM1 4 S1' S2' OM1 OM2 CONECT OM1 1 MOM1 CONECT OM2 1 MOM1 CONECT H2L 1 N2 CONECT H2 1 N2 CONECT H7 1 C7 CONECT H8 1 N8 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H2P 1 O2P CONECT H3P 1 O3P END HET MTQ 35 HETNAM MTQ (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(VI) FORMUL MTQ C10 H8 Mo1 N5 O8 P1 S2 RESIDUE MTR 36 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C1 3 C6 C2 C1' CONECT C6 3 C1 C5 H6 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 C1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET MTR 36 HETNAM MTR (5-METHYL-6-OXO-1,6-DIHYDRO-PYRIDIN-3-YL)-1,2-DIDEOXY-R HETNAM 2 MTR IBOFURANOSE-5-MONOPHOSPHATE FORMUL MTR C11 H16 N1 O7 P1 RESIDUE MTS 32 CONECT S1 2 C2 C9 CONECT C2 3 S1 C3 S10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 4 C4 C6 N14 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 S8 C15 H7 CONECT S8 4 C7 C9 O16 O17 CONECT C9 3 S1 C4 S8 CONECT S10 4 C2 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 S10 HN31 HN32 CONECT N14 3 C5 C18 HN4 CONECT C15 4 C7 H151 H152 H153 CONECT O16 1 S8 CONECT O17 1 S8 CONECT C18 4 N14 H181 H182 H183 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN31 1 N13 CONECT HN32 1 N13 CONECT HN4 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET MTS 32 HETNAM MTS (4S-TRANS)-4-(METHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIE HETNAM 2 MTS NO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE FORMUL MTS C9 H14 N2 O4 S3 RESIDUE MTT 87 CONECT O14 2 C14 HO14 CONECT C14 4 O14 C13 C15 H141 CONECT C13 4 C14 O13 C12 H131 CONECT O13 2 C13 HO13 CONECT C12 4 C13 O12 C11 H121 CONECT O12 2 C12 HO12 CONECT C11 4 C12 O15 O24 H111 CONECT C15 4 C14 O15 C16 H151 CONECT O15 2 C11 C15 CONECT C16 4 C15 O16 H161 H162 CONECT O16 2 C16 HO16 CONECT O24 2 C11 C24 CONECT C24 4 O24 C23 C25 H241 CONECT C23 4 C24 O23 C22 H231 CONECT O23 2 C23 HO23 CONECT C22 4 C23 O22 C21 H221 CONECT O22 2 C22 HO22 CONECT C21 4 C22 O25 O34 H211 CONECT C25 4 C24 O25 C26 H251 CONECT O25 2 C21 C25 CONECT C26 4 C25 O26 H261 H262 CONECT O26 2 C26 HO26 CONECT O34 2 C21 C34 CONECT C34 4 O34 C33 C35 H341 CONECT C33 4 C34 O33 C32 H331 CONECT O33 2 C33 HO33 CONECT C32 4 C33 O32 C31 H321 CONECT O32 2 C32 HO32 CONECT C31 4 C32 O35 O44 H311 CONECT C35 4 C34 O35 C36 H351 CONECT O35 2 C31 C35 CONECT C36 4 C35 O36 H361 H362 CONECT O36 2 C36 HO36 CONECT O44 2 C31 C44 CONECT C44 4 O44 C43 C45 H441 CONECT C43 4 C44 O43 C42 H431 CONECT O43 2 C43 HO43 CONECT C42 4 C43 O42 C41 H421 CONECT O42 2 C42 HO42 CONECT C41 4 C42 O41 O45 H411 CONECT O41 2 C41 HO41 CONECT C45 4 C44 O45 C46 H451 CONECT O45 2 C41 C45 CONECT C46 4 C45 O46 H461 H462 CONECT O46 2 C46 HO46 CONECT HO14 1 O14 CONECT H141 1 C14 CONECT H131 1 C13 CONECT HO13 1 O13 CONECT H121 1 C12 CONECT HO12 1 O12 CONECT H111 1 C11 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO16 1 O16 CONECT H241 1 C24 CONECT H231 1 C23 CONECT HO23 1 O23 CONECT H221 1 C22 CONECT HO22 1 O22 CONECT H211 1 C21 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO26 1 O26 CONECT H341 1 C34 CONECT H331 1 C33 CONECT HO33 1 O33 CONECT H321 1 C32 CONECT HO32 1 O32 CONECT H311 1 C31 CONECT H351 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HO36 1 O36 CONECT H441 1 C44 CONECT H431 1 C43 CONECT HO43 1 O43 CONECT H421 1 C42 CONECT HO42 1 O42 CONECT H411 1 C41 CONECT HO41 1 O41 CONECT H451 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT HO46 1 O46 END HET MTT 87 HETNAM MTT MALTOTETRAOSE FORMUL MTT C24 H42 O21 RESIDUE MTU 37 CONECT P 4 OP1 OP2 O5' O1 CONECT OP1 1 P CONECT OP2 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT O1 2 P HO1 CONECT HO2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO1 1 O1 END HET MTU 37 HETNAM MTU 9-BETA-D-RIBOFURANOSYL-9H-PURIN-2-AMINE FORMUL MTU C10 H14 N5 O7 P1 RESIDUE MTV 36 CONECT N1 2 C2 C10 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21N H22N CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 2 C6 C9 CONECT C6 3 N5 C7 C1' CONECT C7 4 C6 N8 O3' H7 CONECT N8 3 C7 C10 H8 CONECT C9 3 C4 N5 C10 CONECT C10 3 N1 N8 C9 CONECT C1' 3 C6 S1' C2' CONECT S1' 2 C1' MOM1 CONECT C2' 3 C1' S2' C3' CONECT S2' 2 C2' MOM1 CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C7 C3' CONECT C4' 4 C3' O4' H4'1 H4'2 CONECT O4' 2 C4' P CONECT P 4 O4' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT MOM1 4 S1' S2' OM1 OM2 CONECT OM1 1 MOM1 CONECT OM2 2 MOM1 HM11 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H7 1 C7 CONECT H8 1 N8 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT HM11 1 OM2 END HET MTV 36 HETNAM MTV (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV) FORMUL MTV C10 H9 Mo1 N5 O8 P1 S2 1- RESIDUE MTW 43 CONECT C 3 N1 N H CONECT N1 2 C C1 CONECT C1 3 N1 N2 H1 CONECT N2 2 C1 N CONECT N 3 C N2 C2 CONECT C2 4 N C3 H2C1 H2C2 CONECT C3 3 C2 C4 C17 CONECT C4 3 C3 C5 H4 CONECT C17 3 C3 C18 H17 CONECT C18 3 C17 C6 H18 CONECT C6 3 C18 C5 H6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 N3 C8 CONECT N3 2 C7 C10 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 N4 H9 CONECT N4 2 C9 C10 CONECT C10 3 N3 N4 N5 CONECT N5 2 C10 C11 CONECT C11 3 N5 C14 C12 CONECT C14 3 C11 C15 H14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C16 3 C13 C15 H16 CONECT C15 3 C14 C16 N6 CONECT N6 3 C15 O2 O1 CONECT O2 1 N6 CONECT O1 1 N6 CONECT H 1 C CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 C4 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H6 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 END HET MTW 43 HETNAM MTW HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL HETNAM 2 MTW )PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM FORMUL MTW C19 H15 N7 O2 RESIDUE MTX 55 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 NA4 C4A CONECT NA4 3 C4 HN41 HN42 CONECT C4A 3 C4 N5 C8A CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 CM C14 CONECT CM 4 N10 HM1 HM2 HM3 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CT CB HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN41 1 NA4 CONECT HN42 1 NA4 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HO2 1 O2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 END HET MTX 55 HETNAM MTX METHOTREXATE FORMUL MTX C20 H22 N8 O5 RESIDUE MTY 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ OH CONECT CZ 3 CE1 CE2 HZ CONECT OH 2 CE2 HH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HZ 1 CZ CONECT HH 1 OH CONECT HXT 1 OXT END HET MTY 24 HETNAM MTY META-TYROSINE FORMUL MTY C9 H11 N1 O3 RESIDUE MTZ 46 CONECT C14 4 C15 N5 H141 H142 CONECT C15 4 C14 O H151 H152 CONECT O 2 C15 C16 CONECT C16 4 O C17 H161 H162 CONECT C17 4 C16 N5 H171 H172 CONECT N5 3 C14 C17 C11 CONECT C11 3 N5 C12 C10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C13 C9 N4 CONECT N4 2 C8 C5 CONECT C5 3 N4 N2 N3 CONECT N2 2 C5 C4 CONECT N3 2 C5 C6 CONECT C6 3 N3 C7 H6 CONECT C7 4 C6 C4 H7C1 H7C2 CONECT C4 3 N2 C7 C3 CONECT C3 3 C4 S C1 CONECT S 2 C3 C CONECT C1 3 C3 C2 N1 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT N1 2 C1 C CONECT C 3 S N1 N CONECT N 3 C HN1 HN2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT HN1 1 N CONECT HN2 1 N END HET MTZ 46 HETNAM MTZ 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5- HETNAM 2 MTZ DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE FORMUL MTZ C18 H20 N6 O1 S1 RESIDUE MU0 93 CONECT O5 1 C26 CONECT C26 3 O5 C27 N4 CONECT C27 4 C26 O28 C32 H27 CONECT O28 2 C27 C30 CONECT C30 3 O28 O30 N31 CONECT O30 1 C30 CONECT N31 3 C30 C32 C33 CONECT C32 4 C27 N31 H321 H322 CONECT C33 3 N31 C38 C34 CONECT C38 3 C33 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT N4 3 C26 C25 HN4 CONECT C25 4 N4 C29 C24 H25 CONECT C29 4 C25 C4 H291 H292 CONECT C4 3 C29 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 H7 CONECT C24 4 C25 O4 C23 H24 CONECT O4 2 C24 HO4 CONECT C23 4 C24 C12 H231 H232 CONECT C12 4 C23 N3 C22 H12 CONECT N3 3 C12 C11 HN3 CONECT C11 3 N3 O2 C10 CONECT O2 1 C11 CONECT C10 4 C11 C13 N1 H10 CONECT C13 4 C10 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT N1 3 C10 C2 C3 CONECT C2 4 N1 C39 H21A H22 CONECT C39 4 C2 C1 H391 H392 CONECT C3 3 N1 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C1 HN2 CONECT C1 4 C39 N2 H11 H12A CONECT C22 4 C12 C20 H221 H222 CONECT C20 3 C22 C19 C21 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 H16 CONECT C21 3 C20 C16 H21 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT HN4 1 N4 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H24 1 C24 CONECT HO4 1 O4 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HN2 1 N2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H21 1 C21 END HET MU0 93 HETNAM MU0 (5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)-3-METHYL HETNAM 2 MU0 -2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOYL]AMINO}-5 HETNAM 3 MU0 -PHENYLPENTYL]-2-OXO-3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXA HETNAM 4 MU0 MIDE FORMUL MU0 C37 H45 N5 O6 RESIDUE MU1 92 CONECT O1 1 C3 CONECT C3 3 O1 C2 N1 CONECT C2 4 C3 H21A H22 H23 CONECT N1 3 C3 C10 HN1 CONECT C10 4 N1 C13 C11 H10 CONECT C13 4 C10 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C11 3 C10 O2 N3 CONECT O2 1 C11 CONECT N3 3 C11 C12 HN3 CONECT C12 4 N3 C22 C23 H12 CONECT C22 4 C12 C20 H221 H222 CONECT C20 3 C22 C21 C19 CONECT C21 3 C20 C16 H21 CONECT C16 3 C21 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT C23 4 C12 C24 H231 H232 CONECT C24 4 C23 O4 C25 H24 CONECT O4 2 C24 HO4 CONECT C25 4 C24 C29 N4 H25 CONECT C29 4 C25 C4 H291 H292 CONECT C4 3 C29 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT N4 3 C25 C26 HN4 CONECT C26 3 N4 O5 C27 CONECT O5 1 C26 CONECT C27 4 C26 C32 O28 H27 CONECT C32 4 C27 N31 H321 H322 CONECT O28 2 C27 C30 CONECT C30 3 O28 O30 N31 CONECT O30 1 C30 CONECT N31 3 C32 C30 C33 CONECT C33 3 N31 C38 C34 CONECT C38 3 C33 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C34 3 C33 C35 H34 CONECT C35 3 C36 C34 C39 CONECT C39 3 C35 O39 C40 CONECT O39 1 C39 CONECT C40 4 C39 H401 H402 H403 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT HO4 1 O4 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN4 1 N4 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H34 1 C34 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET MU1 92 HETNAM MU1 N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3-ACETYLPHENYL)- HETNAM 2 MU1 2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)-1-BENZYL-3-HY HETNAM 3 MU1 DROXY-5-PHENYLPENTYL]-L-VALINAMIDE FORMUL MU1 C37 H44 N4 O7 RESIDUE MU2 66 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HA CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HB CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C18 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT C18 4 O3 C20 C19 H18 CONECT C20 4 C18 H201 H202 H203 CONECT C19 3 C18 O18 N4 CONECT O18 1 C19 CONECT N4 3 C19 C21 HD CONECT C21 4 N4 C23 C22 H21 CONECT C23 4 C21 H231 H232 H233 CONECT C22 3 C21 O19 N5 CONECT O19 1 C22 CONECT N5 3 C22 C24 HE CONECT C24 4 N5 C25 C28 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 N20 O21 CONECT N20 3 C27 HA1 HB2 CONECT O21 1 C27 CONECT C28 3 C24 O22 O23 CONECT O22 2 C28 H22 CONECT O23 1 C28 CONECT H1 1 C1 CONECT HA 1 O1 CONECT H2 1 C2 CONECT HB 1 N2 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HD 1 N4 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HE 1 N5 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HA1 1 N20 CONECT HB2 1 N20 CONECT H22 1 O22 END HET MU2 66 HETNAM MU2 N-ACETYLMURAMYL-L-ALANYL-D-ISOGLUTAMINE FORMUL MU2 C19 H32 N4 O11 RESIDUE MUA 19 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 O8 CONECT N9 3 C4 C8 C10 CONECT C10 4 N9 H101 H102 H103 CONECT O8 1 C8 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MUA 19 HETNAM MUA 9-METHYL URIC ACID FORMUL MUA C6 H6 N4 O3 RESIDUE MUB 39 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4A CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C10 C11 O3 H9 CONECT C10 3 C9 O11 O10 CONECT C11 4 C9 H111 H112 H113 CONECT O1 2 C1 HO1 CONECT O3 2 C3 C9 CONECT O4 2 C4 H4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT O11 2 C10 H1' CONECT O10 1 C10 CONECT N2 3 C2 C7 HN2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 O4 CONECT H1' 1 O11 CONECT HO1 1 O1 END HET MUB 39 HETNAM MUB N-ACETYLMURAMIC ACID FORMUL MUB C11 H19 N1 O8 RESIDUE MUC 16 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O6 O3 CONECT O6 1 C6 CONECT O3 2 C6 C3 CONECT C3 4 C4 O3 C2 H3 CONECT C2 4 C1 C3 H2 H2A CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO1 1 O1 END HET MUC 16 HETSYN MUC muconolactone HETNAM MUC [(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid FORMUL MUC C6 H6 O4 RESIDUE MUD 36 CONECT O3 2 C2 HO3 CONECT C2 3 O3 O1 C4 CONECT O1 1 C2 CONECT C4 4 C2 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 N10 H6 CONECT C7 3 C6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT N10 3 C6 C11 HN10 CONECT C11 3 N10 O20 N12 CONECT O20 1 C11 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C17 C14 H13 CONECT C17 3 C13 O18 O19 CONECT O18 2 C17 HO18 CONECT O19 1 C17 CONECT C14 4 C13 S15 H14 H14A CONECT S15 2 C14 C16 CONECT C16 4 S15 H16 H16A H16B CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT HN10 1 N10 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT HO18 1 O18 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET MUD 36 HETSYN MUD (S)-2-(3-((R)-1-carboxy-2-methylthio)ethyl)ureido)penta HETSYN 2 MUD nedioic acid HETNAM MUD N-{[(1R)-1-carboxy-2-(methylsulfanyl)ethyl]carbamoyl}-L HETNAM 2 MUD -glutamic acid FORMUL MUD C10 H16 N2 O7 S1 RESIDUE MUF 63 CONECT C1 4 C2 C10 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT C20 3 C17 O52 C52 CONECT O52 1 C20 CONECT C28 3 C3 O76 O82 CONECT O76 1 C28 CONECT O82 2 C28 HO82 CONECT C52 3 C20 C53 C57 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 O57 CONECT C56 3 C55 C57 H56 CONECT C57 3 C52 C56 H57 CONECT O57 2 C55 HO57 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HO82 1 O82 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H57 1 C57 CONECT HO57 1 O57 END HET MUF 63 HETNAM MUF (8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)ca HETNAM 2 MUF rbonyl]androsta-3,5-diene-3-carboxylic acid FORMUL MUF C27 H32 O4 RESIDUE MUG 42 CONECT O1 2 C2 C8A CONECT C2 3 O1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CM4 C4A CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O1' CONECT C8 3 C7 C8A H8 CONECT C8A 3 O1 C4A C8 CONECT C1' 4 O1' C2' O5' H1' CONECT O1' 2 C7 C1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO6' CONECT H3 1 C3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6' 1 O6' END HET MUG 42 HETNAM MUG 4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOSE FORMUL MUG C16 H18 O8 RESIDUE MUH 51 CONECT C9 3 C10 C14 N3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N4 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 C12 H151 H152 H153 CONECT N3 3 C9 C8 HN3 CONECT C8 3 N3 C17 O1 CONECT C16 3 C17 C6 H16 CONECT C17 3 C8 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C7 CONECT C20 3 C19 C6 H20 CONECT C6 3 C16 C20 H6 CONECT C7 4 C19 F3 F1 F2 CONECT F3 1 C7 CONECT F1 1 C7 CONECT F2 1 C7 CONECT N4 3 C11 C5 HN4 CONECT C21 3 C22 C5 C4 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 N5 H24 CONECT N5 2 C24 C5 CONECT C5 3 N4 C21 N5 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 N1 H2 CONECT N1 2 C2 C3 CONECT C3 3 N1 N2 H3 CONECT N2 2 C3 C4 CONECT C4 3 C21 C1 N2 CONECT O1 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 END HET MUH 51 HETNAM MUH N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHEN HETNAM 2 MUH YL}-3-(TRIFLUOROMETHYL)BENZAMIDE FORMUL MUH C24 H18 F3 N5 O1 RESIDUE MUI 84 CONECT O45 1 C46 CONECT C46 3 O45 C47 C40 CONECT C47 4 C46 H471 H472 H473 CONECT C40 3 C46 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C45 3 C40 C44 H45 CONECT C44 3 C45 C43 H44 CONECT C43 3 C42 C44 N24 CONECT N24 3 C43 C26 C25 CONECT C26 3 N24 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 C29 CONECT C25 4 N24 C29 H251 H252 CONECT C29 4 O28 C25 C21 H29 CONECT C21 3 C29 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C15 C14 H13 CONECT C15 4 C13 H151 H152 H153 CONECT C14 4 C13 H141 H142 H143 CONECT S8 4 N11 O10 O9 C5 CONECT O10 1 S8 CONECT O9 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 O19 C3 CONECT O19 2 C2 C18 CONECT C18 4 O19 H181 H182 H183 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H29 1 C29 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H3 1 C3 CONECT H4 1 C4 END HET MUI 84 HETNAM MUI (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3 HETNAM 2 MUI -{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OX HETNAM 3 MUI O-1,3-OXAZOLIDINE-5-CARBOXAMIDE FORMUL MUI C33 H39 N3 O8 S1 RESIDUE MUJ 49 CONECT N1 2 C3 C5 CONECT C2 3 C3 C4 C7 CONECT C3 3 N1 C2 N26 CONECT C4 3 C2 N6 H4 CONECT C5 3 N1 N6 N27 CONECT N6 2 C4 C5 CONECT C7 4 C2 C8 H71C H72C CONECT C8 3 C7 C10 C12 CONECT C9 3 C10 C11 H9 CONECT C10 3 C8 C9 H10 CONECT C11 3 C9 C13 O16 CONECT C12 3 C8 C13 H12 CONECT C13 3 C11 C12 O14 CONECT O14 2 C13 C15 CONECT C15 4 O14 H151 H152 H153 CONECT O16 2 C11 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 3 C17 C20 C22 CONECT C19 3 C20 C21 H19 CONECT C20 3 C18 C19 H20 CONECT C21 3 C19 C23 O24 CONECT C22 3 C18 C23 H22 CONECT C23 3 C21 C22 H23 CONECT O24 2 C21 C25 CONECT C25 4 O24 H251 H252 H253 CONECT N26 3 C3 H261 H262 CONECT N27 3 C5 H271 H272 CONECT H4 1 C4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET MUJ 49 HETNAM MUJ 5-{3-methoxy-4-[(4-methoxybenzyl)oxy]benzyl}pyrimidine- HETNAM 2 MUJ 2,4-diamine FORMUL MUJ C20 H22 N4 O3 RESIDUE MUL 81 CONECT O1 1 C3 CONECT O2 2 C11 HO2 CONECT C1 4 C2 C9 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 O1 C2 C4 CONECT C4 4 C3 C5 C9 H4 CONECT C5 4 C4 C6 C14 C15 CONECT C6 4 C5 C7 C16 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C1 C4 C8 C10 CONECT C10 4 C9 C11 C17 H10 CONECT C11 4 O2 C10 C12 H11 CONECT C12 4 C11 C13 C18 C19 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C5 C13 O3 H14 CONECT C15 4 C5 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT C17 4 C10 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 3 C12 C20 H19 CONECT C20 3 C19 H201 H202 CONECT O3 2 C14 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 4 C21 S1 H221 H222 CONECT S1 2 C22 C23 CONECT C23 4 S1 C24 H231 H232 CONECT C24 4 C23 N1 H241 H242 CONECT N1 3 C24 C25 C27 CONECT C25 4 N1 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 N1 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT HO2 1 O2 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET MUL 81 HETSYN MUL (4R,5S,6S,8R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1- HETSYN 2 MUL OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8 HETSYN 3 MUL -YL {[2-(DIETHYLAMINO)ETHYL]SULFANYL}ACETATE HETNAM MUL TIAMULIN FORMUL MUL C28 H47 N1 O4 S1 RESIDUE MUP 43 CONECT C1 4 C2 P H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT CM 4 O2P HM1 HM2 HM3 CONECT O1P 1 P CONECT O2P 2 CM P CONECT O3P 2 P HOP3 CONECT P 4 C1 O1P O2P O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HOP3 1 O3P END HET MUP 43 HETNAM MUP METHOXYUNDECYLPHOSPHINIC ACID FORMUL MUP C12 H27 O3 P1 RESIDUE MUR 34 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C7 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 O3 C8 C9 H7 CONECT C8 3 C7 O8 O9 CONECT O8 1 C8 CONECT O9 2 C8 HO9 CONECT C9 4 C7 H91 H92 H93 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT HO9 1 O9 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET MUR 34 HETNAM MUR MURAMIC ACID FORMUL MUR C9 H17 N1 O7 RESIDUE MUS 58 CONECT O16 2 C16 H16 CONECT C16 4 O16 C15 H161 H162 CONECT C15 4 C16 O15 C14 H15 CONECT O15 2 C15 H2 CONECT C14 4 C15 O14 C13 H14 CONECT O14 2 C14 H1 CONECT C13 4 C14 O13 C12 H13 CONECT O13 2 C13 C9 CONECT C12 4 C13 N12 C11 H12 CONECT N12 3 C12 C17 H4 CONECT C17 3 N12 C18 O17 CONECT C18 4 C17 H181 H182 H183 CONECT O17 1 C17 CONECT C11 4 C12 O11 C10 H11 CONECT O11 2 C11 H7 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 O13 C10 C19 O9 CONECT C19 3 C9 O19 O20 CONECT O19 2 C19 H19 CONECT O20 1 C19 CONECT O9 2 C9 C7 CONECT C7 3 O9 C6 C8 CONECT C6 3 C7 C5 H6 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 C4A O1 CONECT C4A 3 C8A C5 C4 CONECT C5 3 C6 C4A H5 CONECT O1 2 C8A C2 CONECT C2 3 O1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C4A C3 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT H16 1 O16 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H2 1 O15 CONECT H14 1 C14 CONECT H1 1 O14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H4 1 N12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H11 1 C11 CONECT H7 1 O11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H19 1 O19 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET MUS 58 HETSYN MUS METHYLUMBELLIFERYL SIALIC ACID HETNAM MUS 4-METHYL-2-OXO-2H-CHROMEN-7-YL 5-(ACETYLAMINO)-3,5-DIDE HETNAM 2 MUS OXY-L-ERYTHRO-NON-2-ULOPYRANOSIDONIC ACID FORMUL MUS C21 H25 N1 O11 RESIDUE MUT 84 CONECT O9 1 S8 CONECT S8 4 O9 O10 C5 N11 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O19 C7 CONECT O19 2 C2 C18 CONECT C18 4 O19 H181 H182 H183 CONECT C7 3 C2 C6 H7 CONECT C6 3 C5 C7 H6 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 C32 N20 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C29 CONECT O22 1 C21 CONECT C29 4 C21 O28 C25 H29 CONECT O28 2 C29 C26 CONECT C26 3 O28 O27 N24 CONECT O27 1 C26 CONECT C25 4 C29 N24 H251 H252 CONECT N24 3 C26 C25 C43 CONECT C43 3 N24 C44 C42 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C40 H45 CONECT C40 3 C45 C41 H40 CONECT C42 3 C43 C41 H42 CONECT C41 3 C40 C42 C46 CONECT C46 3 C41 O45 C47 CONECT O45 1 C46 CONECT C47 4 C46 H471 H472 H473 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HN20 1 N20 CONECT H29 1 C29 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET MUT 84 HETNAM MUT (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3 HETNAM 2 MUT -{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OX HETNAM 3 MUT O-1,3-OXAZOLIDINE-5-CARBOXAMIDE FORMUL MUT C33 H39 N3 O8 S1 RESIDUE MUU 71 CONECT O10 1 S8 CONECT S8 4 O10 O9 C5 N11 CONECT O9 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O19 C2 CONECT O19 2 C7 C18 CONECT C18 4 O19 H181 H182 H183 CONECT C2 3 C7 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C15 C14 H13 CONECT C15 4 C13 C14 H151 H152 CONECT C14 4 C13 C15 H141 H142 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 C32 N20 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 HN27 CONECT C28 4 N27 H281 H282 H283 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HN20 1 N20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HN27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET MUU 71 HETNAM MUU N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3-METHOXYPH HETNAM 2 MUU ENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]-N'-METHYLSUCCINAM HETNAM 3 MUU IDE FORMUL MUU C26 H35 N3 O6 S1 RESIDUE MUV 64 CONECT O26 1 C25 CONECT C25 3 O26 N27 C24 CONECT N27 3 C25 C28 HN27 CONECT C28 4 N27 H281 H282 H283 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C21 H231 H232 CONECT C21 3 C23 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 O4 C1 CONECT O4 2 C5 C3 CONECT C3 3 O4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C5 C2 H1 CONECT HN27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET MUV 64 HETNAM MUV N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFO HETNAM 2 MUV NYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE FORMUL MUV C23 H31 N3 O6 S1 RESIDUE MUW 91 CONECT O9 1 S7 CONECT S7 4 O9 O8 C1 N10 CONECT O8 1 S7 CONECT C1 3 S7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C15 C5 CONECT C15 4 C4 N45 H151 H152 CONECT N45 3 C15 H451 H452 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N10 3 S7 C11 C16 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C16 4 N10 C22 C17 H16 CONECT C22 4 C16 O23 H221 H222 CONECT O23 2 C22 HO23 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C39 HN21 CONECT C39 3 N21 O40 C37 CONECT O40 1 C39 CONECT C37 4 C39 N38 C30 H37 CONECT N38 3 C37 C41 HN38 CONECT C41 3 N38 O42 O43 CONECT O42 2 C41 C44 CONECT C44 4 O42 H441 H442 H443 CONECT O43 1 C41 CONECT C30 4 C37 C24 C31 H30 CONECT C24 3 C30 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H451 1 N45 CONECT H452 1 N45 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H16 1 C16 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO23 1 O23 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN21 1 N21 CONECT H37 1 C37 CONECT HN38 1 N38 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H30 1 C30 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET MUW 91 HETNAM MUW N-{(5S)-5-[{[4-(AMINOMETHYL)PHENYL]SULFONYL}(ISOBUTYL)A HETNAM 2 MUW MINO]-6-HYDROXYHEXYL}-NALPHA-(METHOXYCARBONYL)-BETA-PHE HETNAM 3 MUW NYL-L-PHENYLALANINAMIDE FORMUL MUW C34 H46 N4 O6 S1 RESIDUE MUX 25 CONECT O16 1 S13 CONECT O15 1 S13 CONECT O14 2 S13 H14 CONECT C17 3 C11 C07 H17 CONECT C11 3 C17 C10 O12 CONECT C10 3 C11 C09 H10 CONECT C01 4 C02 H012 H013 H011 CONECT C02 3 C01 C03 C08 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 O05 O06 CONECT O05 1 C04 CONECT O06 2 C04 C07 CONECT C07 3 C17 O06 C08 CONECT C08 3 C02 C07 C09 CONECT C09 3 C10 C08 H09 CONECT O12 2 C11 S13 CONECT S13 4 O16 O15 O14 O12 CONECT H17 1 C17 CONECT H10 1 C10 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H011 1 C01 CONECT H03 1 C03 CONECT H09 1 C09 CONECT H14 1 O14 END HET MUX 25 HETNAM MUX (4-methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulfat HETNAM 2 MUX e FORMUL MUX C10 H8 O6 S1 RESIDUE MV1 60 CONECT C 3 C9 N15 O25 CONECT N 3 C6 C8 HN CONECT C1 4 C2 C3 C4 C5 CONECT C2 4 C1 O2 H2 H2A CONECT O2 2 C2 HO2 CONECT C3 4 C1 H3 H3A H3B CONECT C4 4 C1 H4 H4A H4B CONECT C5 4 C1 C6 O5' H5 CONECT C6 3 N C5 O6' CONECT C8 4 N C9 H8 H8A CONECT C9 4 C C8 H9 H9A CONECT N15 3 C C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT O25 1 C CONECT O5' 2 C5 HO5' CONECT O6' 1 C6 CONECT HN 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HO5' 1 O5' END HET MV1 60 HETNAM MV1 (2S)-2,4-dihydroxy-3,3-dimethyl-N-[3-(nonylamino)-3-oxo HETNAM 2 MV1 propyl]butanamide FORMUL MV1 C18 H36 N2 O4 RESIDUE MV2 33 CONECT C 4 O C9 H HA CONECT N 3 C6 C8 HN CONECT O 2 C HO CONECT C1 4 C2 C3 C4 C5 CONECT C2 4 C1 O2 H2 H2A CONECT O2 2 C2 HO2 CONECT C3 4 C1 H3 H3A H3B CONECT C4 4 C1 H4 H4A H4B CONECT C5 4 C1 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 3 N C5 O6 CONECT O6 1 C6 CONECT C8 4 N C9 H8 H8A CONECT C9 4 C C8 H9 H9A CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HO 1 O CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 END HET MV2 33 HETSYN MV2 L-Pantothenol HETNAM MV2 (2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbuta HETNAM 2 MV2 namide FORMUL MV2 C9 H19 N1 O4 RESIDUE MV7 118 CONECT O10 1 C37 CONECT C37 3 O10 N5 C36 CONECT N5 3 C37 C38 HN5 CONECT C38 4 N5 C40 C39 H38 CONECT C40 3 C38 C43 C41 CONECT C43 3 C40 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C42 H45 CONECT C42 3 C45 C41 H42 CONECT C41 3 C40 C42 H41 CONECT C39 4 C38 H39 H39A H39B CONECT C36 3 C37 C34 C35 CONECT C34 3 C36 C31 H34 CONECT C31 3 C34 N4 C30 CONECT N4 3 C31 S C32 CONECT S 4 N4 O9 C33 O8 CONECT O9 1 S CONECT C33 4 S H33 H33A H33B CONECT O8 1 S CONECT C32 4 N4 H32 H32A H32B CONECT C30 3 C31 C29 H30 CONECT C35 3 C36 C29 H35 CONECT C29 3 C30 C35 C28 CONECT C28 3 C29 O7 N3 CONECT O7 1 C28 CONECT N3 3 C28 C20 HN3 CONECT C20 4 N3 C21 C19 H20 CONECT C21 4 C20 O6 H21 H21A CONECT O6 2 C21 C22 CONECT C22 3 O6 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 F2 C25 CONECT F2 1 C26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 F1 C23 CONECT F1 1 C24 CONECT C23 3 C22 C24 H23 CONECT C19 4 C20 O5 C18 H19 CONECT O5 2 C19 HO5 CONECT C18 4 C19 C14 H18 H18A CONECT C14 4 C18 O3 C13 H14 CONECT O3 2 C14 C15 CONECT C15 4 O3 C16 H15 H15A CONECT C16 4 C15 O4 H16 H16A CONECT O4 2 C16 C17 CONECT C17 4 O4 H17 H17A H17B CONECT C13 3 C14 O2 N2 CONECT O2 1 C13 CONECT N2 3 C13 C9 HN2 CONECT C9 4 N2 C10 C1 H9 CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C10 H12 H12A H12B CONECT C11 4 C10 H11 H11A H11B CONECT C1 3 C9 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C3 H2 H2A CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C8 3 C3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT HN5 1 N5 CONECT H38 1 C38 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H30 1 C30 CONECT H35 1 C35 CONECT HN3 1 N3 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H19 1 C19 CONECT HO5 1 O5 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET MV7 118 HETSYN MV7 N-[(1S,2S,4R)-4-((S)-1-Benzylcarbamoyl-2-methyl-propylc HETSYN 2 MV7 arbamoyl)-1-(3,5-difluoro-phenoxymethyl)-2-hydroxy-4-(2 HETSYN 3 MV7 -methoxy-ethoxy)-butyl]-5-(methanesulfonyl-methyl-amino HETSYN 4 MV7 )-N'-((R)-1-phenyl-ethyl)-isophthalamide HETNAM MV7 N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-me HETNAM 2 MV7 thoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylami HETNAM 3 MV7 no)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methyl HETNAM 4 MV7 sulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dica HETNAM 5 MV7 rboxamide FORMUL MV7 C45 H55 F2 N5 O10 S1 RESIDUE MVA 22 CONECT N 3 CN CA H CONECT CN 4 N HN1 HN2 HN3 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET MVA 22 HETNAM MVA N-METHYLVALINE FORMUL MVA C6 H13 N1 O2 RESIDUE MVB 48 CONECT O1 2 C9 HO1 CONECT C1 3 O2 O3 C10 CONECT O2 1 C1 CONECT O3 2 C1 C7 CONECT O5 2 C20 HO5 CONECT C7 4 O3 C8 C12 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 O1 C8 C10 H9 CONECT C10 4 C1 C9 H101 H102 CONECT C11 4 C15 H111 H112 H113 CONECT C12 4 C7 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C19 H14 CONECT C15 4 C11 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 4 C14 C18 C20 H19 CONECT C20 4 O5 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C18 C22 H23 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 END HET MVB 48 HETNAM MVB (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2 HETNAM 2 MVB R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]- HETNAM 3 MVB 1-NAPHTHALENOL FORMUL MVB C18 H26 O4 RESIDUE MVC 65 CONECT C17 4 C16 C18 H171 H172 CONECT C9 4 C8 C10 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT C16 4 C17 C15 H161 H162 CONECT C10 4 C9 C11 H101 H102 CONECT C7 4 C8 C6 H71C H72C CONECT C24 4 C22 O25 H241 H242 CONECT C15 4 C16 C14 H151 H152 CONECT C11 4 C10 C12 H111 H112 CONECT C6 4 C7 C5 H61C H62C CONECT C14 4 C15 C13 H141 H142 CONECT C12 3 C11 C13 H12 CONECT C5 4 C6 C4 H51C H52C CONECT C13 3 C14 C12 H13 CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C1 H31C H32C CONECT C21 4 C22 O20 H211 H212 CONECT C22 4 C24 C21 O23 H22 CONECT O19 1 C1 CONECT C1 3 C3 O19 O25 CONECT O25 2 C24 C1 CONECT O23 2 C22 H23 CONECT O20 2 C21 H20 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H12 1 C12 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H22 1 C22 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H13 1 C13 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 O20 CONECT H23 1 O23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET MVC 65 HETSYN MVC 11.7 MAG HETNAM MVC MONOVACCENIN FORMUL MVC C21 H40 O4 RESIDUE MVD 77 CONECT O3 2 C3 HO3 CONECT O25 2 C25 H25 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 C28 H2 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 O25 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O1 2 C1 HO1 CONECT C28 4 C2 H281 H282 H283 CONECT HO3 1 O3 CONECT H25 1 O25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET MVD 77 HETSYN MVD 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-METH HETSYN 2 MVD YL-,(1A,2A,3B,5Z,7E) HETNAM MVD 2ALPHA-METHYL-1ALPHA,25-DIHYDROXY-VITAMIN D3 FORMUL MVD C28 H46 O3 RESIDUE MVF 63 CONECT C1 4 C2 C6 C8 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C1 C5 H61C H62C CONECT N7 3 C8 C28 H7 CONECT C8 4 C1 N7 C9 H8 CONECT C9 3 C8 O0 N11 CONECT O0 1 C9 CONECT N11 3 C9 C12 C27 CONECT C12 4 N11 C13 C26 H12 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 C23 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C23 3 C20 N25 N24 CONECT N25 3 C23 H25A H25B CONECT N24 2 C23 H24 CONECT C26 4 C12 C27 H261 H262 CONECT C27 4 N11 C26 H271 H272 CONECT C28 4 N7 C29 H281 H282 CONECT C29 3 C28 O30 N30 CONECT O30 1 C29 CONECT N30 3 C29 H301 H302 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H8 1 C8 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H7 1 N7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H12 1 C12 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H24 1 N24 CONECT H25A 1 N25 CONECT H25B 1 N25 CONECT H301 1 N30 CONECT H302 1 N30 END HET MVF 63 HETNAM MVF (2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]- HETNAM 2 MVF 2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl HETNAM 3 MVF ]azetidine-2-carboxamide FORMUL MVF C22 H32 N6 O3 RESIDUE MVH 25 CONECT OAI 2 PAN H1 CONECT PAN 4 OAI OAJ OAF OAK CONECT OAJ 2 PAN CAC CONECT CAC 4 OAJ H2 H3 H4 CONECT OAF 1 PAN CONECT OAK 2 PAN CAM CONECT CAM 3 OAK CAD CAG CONECT CAD 4 CAM H6 H7 H8 CONECT CAG 3 CAM CAL H9 CONECT CAL 3 CAG OAE NAH CONECT OAE 1 CAL CONECT NAH 3 CAL CAA H11 CONECT CAA 4 NAH H12 H13 H14 CONECT H1 1 OAI CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAC CONECT H6 1 CAD CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAG CONECT H11 1 NAH CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAA END HET MVH 25 HETNAM MVH methyl [4-(methylamino)-4-oxidanylidene-but-2-en-2-yl] HETNAM 2 MVH hydrogen phosphate FORMUL MVH C6 H12 N1 O5 P1 RESIDUE MVI 104 CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAB 4 CBF HAB HABA HABB CONECT CAC 4 CBG HAC HACA HACB CONECT CAD 4 CBH HAD HADA HADB CONECT CAE 4 CBI HAE HAEA HAEB CONECT CAF 4 CBJ HAF HAFA HAFB CONECT CAG 4 NBU HAG HAGA HAGB CONECT CAH 4 NBU HAH HAHA HAHB CONECT OAI 1 CBD CONECT OAJ 1 CBE CONECT OAK 2 CBL HOAK CONECT OAL 2 CBM HOAL CONECT OAM 2 CBN HOAM CONECT OAN 2 CBO HOAN CONECT CAO 3 CAP CAQ HAO CONECT CAP 3 CAO CAT HAP CONECT CAQ 3 CAO CBE HAQ CONECT CAR 3 CAS CBD HAR CONECT CAS 3 CAR CBF HAS CONECT CAT 3 CAP CBK HAT CONECT CAU 4 CAA CBP HAU HAUA CONECT CAV 4 OAY CBK HAV HAVA CONECT CAW 4 CBH CBI HAW HAWA CONECT CAX 4 CBG CBT HAX HAXA CONECT OAY 2 CAV CBQ CONECT OAZ 2 CBD CBP CONECT OBA 2 CBG CBR CONECT OBB 2 CBJ CBQ CONECT OBC 2 CBR CBS CONECT CBD 3 OAI CAR OAZ CONECT CBE 3 OAJ CAQ CBH CONECT CBF 4 CAB CAS CBS HBF CONECT CBG 4 CAC CAX OBA HBG CONECT CBH 4 CAD CAW CBE HBH CONECT CBI 4 CAE CAW CBS HBI CONECT CBJ 4 CAF OBB CBL HBJ CONECT CBK 4 CAT CAV CBP HBK CONECT CBL 4 OAK CBJ CBM HBL CONECT CBM 4 OAL CBL CBN HBM CONECT CBN 4 OAM CBM CBQ HBN CONECT CBO 4 OAN CBR CBT HBO CONECT CBP 4 CAU OAZ CBK HBP CONECT CBQ 4 OAY OBB CBN HBQ CONECT CBR 4 OBA OBC CBO HBR CONECT CBS 4 OBC CBF CBI HBS CONECT CBT 4 CAX CBO NBU HBT CONECT NBU 3 CAG CAH CBT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HOAM 1 OAM CONECT HOAN 1 OAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBN 1 CBN CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBT 1 CBT END HET MVI 104 HETSYN MVI [(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trime HETSYN 2 MVI thyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-b HETSYN 3 MVI eta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-tr HETSYN 4 MVI ien-3-yl]methyl 6-deoxy-beta-D-allopyranoside HETNAM MVI Mycinamicin VI FORMUL MVI C35 H57 N1 O11 RESIDUE MVL 26 CONECT C1 3 N10 N1 C2 CONECT N10 3 C1 C5 C8 CONECT C3 4 C4 O3 C2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 N10 C4 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N1 H7 CONECT C8 3 N10 C7 H8 CONECT N1 2 C1 C7 CONECT O3 2 C3 HA CONECT O2 2 C2 HC CONECT O4 2 C4 HB CONECT C2 4 C1 C3 O2 H2 CONECT O6 2 C6 H6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O3 CONECT HB 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H7 1 C7 CONECT HC 1 O2 END HET MVL 26 HETSYN MVL Mannoimidazole HETNAM MVL (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDA HETNAM 2 MVL ZO[1,2-A]PYRIDINE-6,7,8-TRIOL FORMUL MVL C8 H12 N2 O4 RESIDUE MVN 21 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C4 C6 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C1 C4 N11 CONECT C6 3 C2 C3 CL1 CONECT C7 3 C8 C9 H7 CONECT C8 3 C4 C7 C10 CONECT C9 3 C7 N11 O12 CONECT C10 4 C8 H101 H102 H103 CONECT N11 3 C5 C9 H11 CONECT O12 1 C9 CONECT CL1 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H11 1 N11 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET MVN 21 HETNAM MVN 6-chloro-4-methyl-1H-quinolin-2-one FORMUL MVN C10 H8 Cl1 N1 O1 RESIDUE MW1 4 CONECT MN 1 O1 CONECT O1 3 MN HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET MW1 4 HETNAM MW1 MANGANESE ION, 1 WATER COORDINATED FORMUL MW1 H2 Mn1 O1 2+ RESIDUE MW2 7 CONECT MN 2 O1 O2 CONECT O1 3 MN HO11 HO12 CONECT O2 3 MN HO21 HO22 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 END HET MW2 7 HETNAM MW2 MANGANESE DIHYDRATE ION FORMUL MW2 H4 Mn1 O2 2+ RESIDUE MW3 10 CONECT MN 3 O1 O2 O3 CONECT O1 3 MN HO11 HO12 CONECT O2 3 MN HO21 HO22 CONECT O3 3 MN HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET MW3 10 HETNAM MW3 MANGANESE ION, 3 WATERS COORDINATED FORMUL MW3 H6 Mn1 O3 2+ RESIDUE MW5 27 CONECT O 1 C5 CONECT C5 3 O N2 C4 CONECT N2 3 C5 N3 C2 CONECT N3 2 N2 C1 CONECT C1 3 N3 N1 H1 CONECT C4 3 C5 C3 C6 CONECT C3 3 C4 CL N4 CONECT CL 1 C3 CONECT N4 2 C3 C2 CONECT C2 3 N2 N4 N1 CONECT N1 3 C1 C2 HA CONECT C6 4 C4 C7 H61C H62C CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT H1 1 C1 CONECT HA 1 N1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET MW5 27 HETNAM MW5 6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)- HETNAM 2 MW5 one FORMUL MW5 C12 H9 Cl1 N4 O1 RESIDUE MWB 46 CONECT C1 3 C3 C4 N6 CONECT C2 3 C5 C6 N1 CONECT C3 3 C1 C6 H1 CONECT C4 3 C1 C5 H2 CONECT C5 3 C2 C4 H3 CONECT C6 3 C2 C3 H4 CONECT C7 3 C9 C10 H5 CONECT C8 3 C11 C12 H6 CONECT C9 3 C7 C12 N1 CONECT C10 3 C7 C11 H7 CONECT C11 3 C8 C10 N7 CONECT C12 3 C8 C9 H8 CONECT N1 3 C2 C9 H9 CONECT C13 3 N2 N3 N7 CONECT N2 3 C13 C15 H10 CONECT N3 2 C13 C16 CONECT C14 3 N4 N5 N6 CONECT N4 2 C14 C17 CONECT N5 3 C14 C18 H15 CONECT N6 3 C1 C14 H17 CONECT N7 3 C11 C13 H18 CONECT C15 4 N2 C16 H19 H11 CONECT C16 4 N3 C15 H20 H12 CONECT C17 4 N4 C18 H21 H22 CONECT C18 4 N5 C17 H23 H24 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 N1 CONECT H10 1 N2 CONECT H15 1 N5 CONECT H17 1 N6 CONECT H18 1 N7 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H11 1 C15 CONECT H12 1 C16 END HET MWB 46 HETSYN MWB CD27 HETNAM MWB N1-(4,5-dihydro-1H-imidazol-2-yl)-N4-(4-((4,5-dihydro-1 HETNAM 2 MWB H-imidazol-2-yl)amino)phenyl)benzene-1,4-diamine FORMUL MWB C18 H21 N7 RESIDUE MWL 51 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C6 3 C1 C5 H2 CONECT C5 3 C6 N4 H3 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N7 CONECT N7 3 C3 C8 C12 CONECT C8 4 N7 C9 H4 H5 CONECT C9 4 C8 N10 H6 H7 CONECT C12 4 N7 C11 H8 H9 CONECT C11 4 C12 N10 H10 H11 CONECT N10 3 C9 C11 C13 CONECT C13 3 N10 C14 N18 CONECT C14 3 C13 C15 H12 CONECT N18 2 C13 N17 CONECT N17 2 N18 C16 CONECT C16 3 N17 C20 C15 CONECT C20 3 C16 C21 C25 CONECT C21 3 C20 C22 H13 CONECT C22 3 C21 C23 H14 CONECT C23 3 C22 C24 H15 CONECT C24 3 C23 C25 H16 CONECT C25 3 C20 C24 H17 CONECT C15 3 C14 C16 C19 CONECT C19 3 C15 C30 C26 CONECT C30 3 C19 C29 H18 CONECT C26 3 C19 C27 H19 CONECT C27 3 C26 N28 H20 CONECT N28 2 C27 C29 CONECT C29 3 C30 N28 H21 CONECT H1 1 C1 CONECT H2 1 C6 CONECT H3 1 C5 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C14 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C30 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C29 END HET MWL 51 HETNAM MWL 3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazi HETNAM 2 MWL n-1-yl]pyridazine FORMUL MWL C23 H21 N7 RESIDUE MWP 19 CONECT O11 1 S9 CONECT S9 4 O11 O10 C8 C3 CONECT O10 1 S9 CONECT C8 3 S9 C7 H1 CONECT C7 3 C8 C2 H2 CONECT C2 3 C7 C3 C1 CONECT C3 3 S9 C2 C4 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 N12 C6 CONECT N12 3 C5 H4 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H7 CONECT H1 1 C8 CONECT H2 1 C7 CONECT H3 1 C4 CONECT H4 1 N12 CONECT H5 1 N12 CONECT H6 1 C6 CONECT H7 1 C1 END HET MWP 19 HETSYN MWP 6-amino-benzothiophene-1,1-dione HETNAM MWP 1-benzothiophen-6-amine 1,1-dioxide FORMUL MWP C8 H7 N1 O2 S1 RESIDUE MX1 48 CONECT O4 2 C7 HO4 CONECT C7 3 O4 O3 C4 CONECT O3 1 C7 CONECT C4 3 C7 N1 C5 CONECT N1 2 C4 C3 CONECT C5 3 C4 C8 C6 CONECT C8 3 C5 H81 H82 CONECT C6 4 C5 O2 H61 H62 CONECT O2 2 C6 C3 CONECT C3 4 N1 O2 C2 H3 CONECT C2 4 C3 C1 O5 N2 CONECT C1 3 C2 O32 O31 CONECT O32 2 C1 H32 CONECT O31 1 C1 CONECT O5 2 C2 C9 CONECT C9 4 O5 H91 H92 H93 CONECT N2 3 C2 C10 HN2 CONECT C10 3 N2 O6 C11 CONECT O6 1 C10 CONECT C11 4 C10 C12 C13 H11 CONECT C12 3 C11 O8 O7 CONECT O8 2 C12 HO8 CONECT O7 1 C12 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 O9 C15 CONECT O9 2 C16 HO9 CONECT C15 3 C14 C16 H15 CONECT HO4 1 O4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H3 1 C3 CONECT H32 1 O32 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT HO8 1 O8 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HO9 1 O9 CONECT H15 1 C15 END HET MX1 48 HETSYN MX1 MOXALACTAM (HYDROLYZED) HETNAM MX1 (2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL]AMI HETNAM 2 MX1 NO}METHOXYMETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-1,3-OXAZIN HETNAM 3 MX1 E-4-CARBOXYLIC ACID FORMUL MX1 C18 H18 N2 O10 RESIDUE MX3 40 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT N20 3 N2 H201 H202 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N3 H7C1 H7C2 CONECT C9 4 C10 C15 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT C15 3 C9 N3 O4 CONECT C12 4 C13 N2 H121 H122 CONECT C13 3 C12 O7 O8 CONECT C14 4 N3 H141 H142 H143 CONECT N2 3 N20 C11 C12 CONECT N3 3 C7 C15 C14 CONECT O4 1 C15 CONECT O6 1 C11 CONECT O7 1 C13 CONECT O8 2 C13 H8 CONECT H2 1 C2 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H8 1 O8 END HET MX3 40 HETSYN MX3 AZA-ASPARTATE-N-BENZYL-N-METHYL-ACRYLAMIDE HETNAM MX3 (1-{4-[BENZYL(METHYL)AMINO]-4-OXOBUTANOYL}HYDRAZINO)ACE HETNAM 2 MX3 TIC ACID FORMUL MX3 C14 H19 N3 O4 RESIDUE MX4 36 CONECT C2 4 C3 C7 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 O5 O6 CONECT O5 1 C4 CONECT O6 2 C4 C9 CONECT C7 3 C2 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 N16 CONECT C10 4 N9 C18 H101 H102 CONECT C12 3 C13 C17 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C9 CONECT C18 3 C10 O19 O20 CONECT C9 4 O6 C17 H9C1 H9C2 CONECT O19 1 C18 CONECT N16 3 N9 H161 H162 CONECT O20 2 C18 H20 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H20 1 O20 END HET MX4 36 HETNAM MX4 {1-[4-(BENZYLOXY)-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID FORMUL MX4 C13 H16 N2 O5 RESIDUE MX5 41 CONECT C1 3 C2 C6 C7 CONECT C2 4 C1 C19 H2C1 H2C2 CONECT N20 3 N2 H201 H202 CONECT C4 3 C5 C24 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N3 C24 CONECT C9 4 C10 C15 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT C15 3 C9 N3 O4 CONECT C12 4 C13 N2 H121 H122 CONECT C13 3 C12 O7 O8 CONECT C14 4 N3 C19 H141 H142 CONECT N2 3 N20 C11 C12 CONECT N3 3 C7 C15 C14 CONECT O4 1 C15 CONECT O6 1 C11 CONECT O7 1 C13 CONECT C19 4 C2 C14 H191 H192 CONECT O8 2 C13 H8 CONECT C24 3 C4 C7 H24 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H8 1 O8 CONECT H24 1 C24 END HET MX5 41 HETSYN MX5 {N-[(E)-4-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)-4-OXO-BUT-2-EN HETSYN 2 MX5 OYL]-HYDRAZINO}-ACETIC ACID HETNAM MX5 {1-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL]HYDR HETNAM 2 MX5 AZINO}ACETIC ACID FORMUL MX5 C15 H19 N3 O4 RESIDUE MX7 121 CONECT C2I 4 C2H H1 H2 H3 CONECT C2H 4 C2I C2G H4 H5 CONECT C2G 4 C2H C2F H6 H7 CONECT C2F 4 C2G C2E H8 H9 CONECT C2E 4 C2F C2D H10 H11 CONECT C2D 4 C2E C2C H12 H13 CONECT C2C 4 C2D C2B H14 H15 CONECT C2B 4 C2C C2A H16 H17 CONECT C2A 3 C2B C29 H18 CONECT C29 3 C2A C28 H19 CONECT C28 4 C29 C27 H20 H21 CONECT C27 4 C28 C26 H22 H23 CONECT C26 4 C27 C25 H24 H25 CONECT C25 4 C26 C24 H26 H27 CONECT C24 4 C25 C23 H28 H29 CONECT C23 4 C24 C22 H30 H31 CONECT C22 4 C23 C21 H32 H33 CONECT C21 3 C22 O22 O21 CONECT O22 1 C21 CONECT O21 2 C21 C2 CONECT C2 4 O21 C1 C3 H34 CONECT C1 4 C2 O11 H35 H36 CONECT O11 2 C1 P CONECT P 4 O11 O13 O12 O14 CONECT O13 2 P H37 CONECT O12 1 P CONECT O14 2 P H38 CONECT C3 4 C2 O31 H39 H40 CONECT O31 2 C3 C31 CONECT C31 3 O31 O32 C32 CONECT O32 1 C31 CONECT C32 4 C31 C33 H41 H42 CONECT C33 4 C32 C34 H43 H44 CONECT C34 4 C33 C35 H45 H46 CONECT C35 4 C34 C36 H47 H48 CONECT C36 4 C35 C37 H49 H50 CONECT C37 4 C36 C38 H51 H52 CONECT C38 4 C37 C39 H53 H54 CONECT C39 3 C38 C3A H55 CONECT C3A 3 C39 C3B H56 CONECT C3B 4 C3A C3C H57 H58 CONECT C3C 4 C3B C3D H59 H60 CONECT C3D 4 C3C C3E H61 H62 CONECT C3E 4 C3D C3F H63 H64 CONECT C3F 4 C3E C3G H65 H66 CONECT C3G 4 C3F C3H H67 H68 CONECT C3H 4 C3G C3I H69 H70 CONECT C3I 4 C3H H71 H72 H73 CONECT H1 1 C2I CONECT H2 1 C2I CONECT H3 1 C2I CONECT H4 1 C2H CONECT H5 1 C2H CONECT H6 1 C2G CONECT H7 1 C2G CONECT H8 1 C2F CONECT H9 1 C2F CONECT H10 1 C2E CONECT H11 1 C2E CONECT H12 1 C2D CONECT H13 1 C2D CONECT H14 1 C2C CONECT H15 1 C2C CONECT H16 1 C2B CONECT H17 1 C2B CONECT H18 1 C2A CONECT H19 1 C29 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 C22 CONECT H33 1 C22 CONECT H34 1 C2 CONECT H35 1 C1 CONECT H36 1 C1 CONECT H37 1 O13 CONECT H38 1 O14 CONECT H39 1 C3 CONECT H40 1 C3 CONECT H41 1 C32 CONECT H42 1 C32 CONECT H43 1 C33 CONECT H44 1 C33 CONECT H45 1 C34 CONECT H46 1 C34 CONECT H47 1 C35 CONECT H48 1 C35 CONECT H49 1 C36 CONECT H50 1 C36 CONECT H51 1 C37 CONECT H52 1 C37 CONECT H53 1 C38 CONECT H54 1 C38 CONECT H55 1 C39 CONECT H56 1 C3A CONECT H57 1 C3B CONECT H58 1 C3B CONECT H59 1 C3C CONECT H60 1 C3C CONECT H61 1 C3D CONECT H62 1 C3D CONECT H63 1 C3E CONECT H64 1 C3E CONECT H65 1 C3F CONECT H66 1 C3F CONECT H67 1 C3G CONECT H68 1 C3G CONECT H69 1 C3H CONECT H70 1 C3H CONECT H71 1 C3I CONECT H72 1 C3I CONECT H73 1 C3I END HET MX7 121 HETSYN MX7 dioleoyl-phosphatidic acid HETNAM MX7 (2R)-3-(phosphonooxy)propane-1,2-diyl (9Z,9'Z)bis-octad HETNAM 2 MX7 ec-9-enoate FORMUL MX7 C39 H73 O8 P1 RESIDUE MXA 43 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 HN41 HN42 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 C1' H91 H92 CONECT C1' 3 C9 C2' C6' CONECT C2' 3 C1' O2' C3' CONECT O2' 2 C2' C21 CONECT C21 4 O2' H211 H212 H213 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' O5' C6' CONECT O5' 2 C5' C51 CONECT C51 4 O5' H511 H512 H513 CONECT C6' 3 C1' C5' H6' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H6' 1 C6' END HET MXA 43 HETNAM MXA 6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDI HETNAM 2 MXA NE-2,4-DIAMINE FORMUL MXA C17 H19 N5 O2 RESIDUE MXC 47 CONECT C1 3 C2 C8 C9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N1 N3 CONECT C7 3 C8 N1 H7 CONECT C8 3 C1 C7 H8 CONECT C9 3 C1 N2 O2 CONECT C10 3 C5 O1 H10 CONECT C11 4 C12 C13 N3 H11 CONECT C12 3 C11 O3 O4 CONECT C13 4 C11 C14 C15 S1 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 O7 H15 H15A CONECT C16 3 N4 O7 O8 CONECT N1 3 C3 C6 C7 CONECT N2 3 C9 HN2 HN2A CONECT N3 3 C6 C11 HN3 CONECT N4 3 C16 HN4 HN4A CONECT O1 1 C10 CONECT O2 1 C9 CONECT O3 1 C12 CONECT O4 2 C12 HO4 CONECT O5 1 S1 CONECT O6 2 S1 HO6 CONECT O7 2 C15 C16 CONECT O8 1 C16 CONECT S1 3 C13 O5 O6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET MXC 47 HETNAM MXC (2S,3R)-2-[(7-aminocarbonyl-2-methanoyl-indolizin-3-yl) HETNAM 2 MXC amino]-4-aminocarbonyloxy-3-methyl-3-sulfino-butanoic a HETNAM 3 MXC cid FORMUL MXC C16 H18 N4 O8 S1 RESIDUE MXD 30 CONECT NAO 3 CAE HAO1 HAO2 CONECT CAE 3 NAO CAF NAC CONECT CAF 3 CAE CAD HAF CONECT NAC 3 CAE OAN CAA CONECT OAN 1 NAC CONECT CAA 3 NAC NAM NAB CONECT NAM 3 CAA HAM1 HAM2 CONECT NAB 2 CAA CAD CONECT CAD 3 CAF NAB NAI CONECT NAI 3 CAD CAG CAK CONECT CAG 4 NAI CAH HAG1 HAG2 CONECT CAK 4 NAI CAL HAK1 HAK2 CONECT CAL 4 CAK CAJ HAL1 HAL2 CONECT CAJ 4 CAL CAH HAJ1 HAJ2 CONECT CAH 4 CAG CAJ HAH1 HAH2 CONECT HAO1 1 NAO CONECT HAO2 1 NAO CONECT HAF 1 CAF CONECT HAM1 1 NAM CONECT HAM2 1 NAM CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH END HET MXD 30 HETSYN MXD MINOXIDIL HETNAM MXD 6-PIPERIDIN-1-YLPYRIMIDINE-2,4-DIAMINE 3-OXIDE FORMUL MXD C9 H15 N5 O1 RESIDUE MXE 13 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 H31 H32 H33 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET MXE 13 HETNAM MXE 2-METHOXYETHANOL FORMUL MXE C3 H8 O2 RESIDUE MXF 51 CONECT C1 3 C2 C8 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N1 N3 CONECT C7 3 C8 N1 H7 CONECT C8 3 C1 C7 H8 CONECT C10 3 C5 O1 H10 CONECT C11 4 C12 C13 N3 H11 CONECT C12 3 C11 O3 O4 CONECT C13 4 C11 C14 C15 S1 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 O7 H15 H15A CONECT C16 3 N4 O7 O8 CONECT N1 3 C3 C6 C7 CONECT N3 3 C6 C11 HN3 CONECT N4 3 C16 C17 HN4 CONECT O1 1 C10 CONECT O3 1 C12 CONECT O4 2 C12 HO4 CONECT O5 1 S1 CONECT O6 2 S1 HO6 CONECT O7 2 C15 C16 CONECT O8 1 C16 CONECT S1 3 C13 O5 O6 CONECT C17 4 N4 C18 H17 H17A CONECT C18 4 C17 N5 H18 H18A CONECT N5 3 C18 HN5 HN5A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET MXF 51 HETSYN MXF penam sulfone SA3-53, open form HETNAM MXF (2S,3R)-4-(2-aminoethylcarbamoyloxy)-2-[(2-methanoylind HETNAM 2 MXF olizin-3-yl)amino]-3-methyl-3-sulfino-butanoic acid FORMUL MXF C17 H22 N4 O7 S1 RESIDUE MXG 76 CONECT O34 1 C33 CONECT C33 3 O34 C35 N32 CONECT C35 4 C33 H351 H352 H353 CONECT N32 3 C33 C30 H32 CONECT C30 4 N32 C31 C28 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C28 3 C30 O29 N27 CONECT O29 1 C28 CONECT N27 3 C28 C23 H27 CONECT C23 4 N27 C24 C22 H23 CONECT C24 3 C23 O26 O25 CONECT O26 2 C24 H26 CONECT O25 1 C24 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C19 H211 H212 CONECT C19 3 C21 O20 N18 CONECT O20 1 C19 CONECT N18 3 C19 C12 H18 CONECT C12 4 N18 C13 C10 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C16 H171 H172 CONECT C10 3 C12 O11 N9 CONECT O11 1 C10 CONECT N9 3 C10 C7 HN9 CONECT C7 4 N9 C8 C6 HC7 CONECT C8 3 C7 O8A HC8 CONECT O8A 1 C8 CONECT C6 4 C7 S1 N5 HC6 CONECT S1 2 C6 C2 CONECT N5 2 C6 C4 CONECT C4 3 N5 C4A C3 CONECT C4A 3 C4 O4B O4A CONECT O4B 1 C4A CONECT O4A 2 C4A HO4 CONECT C3 3 C4 C3A C2 CONECT C3A 3 C3 HC31 HC32 CONECT C2 4 S1 C3 HC21 HC22 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H32 1 N32 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H27 1 N27 CONECT H23 1 C23 CONECT H26 1 O26 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H18 1 N18 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 N17 CONECT H172 1 N17 CONECT HN9 1 N9 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC6 1 C6 CONECT HO4 1 O4A CONECT HC31 1 C3A CONECT HC32 1 C3A CONECT HC21 1 C2 CONECT HC22 1 C2 END HET MXG 76 HETNAM MXG 2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-BUT HETNAM 2 MXG YRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-METHYL HETNAM 3 MXG ENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL MXG C24 H36 N6 O9 S1 RESIDUE MXI 52 CONECT N26 3 C8 H261 H262 CONECT C8 3 N26 N9 C7 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 C5 CONECT C5 3 C6 N1 C4 CONECT N1 3 C5 C2 H1 CONECT C2 3 N1 C22 N3 CONECT C22 4 C2 C24 C23 C25 CONECT C24 4 C22 H241 H242 H243 CONECT C23 4 C22 H231 H232 H233 CONECT C25 4 C22 H251 H252 H253 CONECT C4 3 C5 N3 C12 CONECT N3 2 C2 C4 CONECT C12 3 C4 C21 C13 CONECT C21 3 C12 C20 H21 CONECT C20 3 C21 C15 C19 CONECT C15 3 C20 C14 C16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 O27 CONECT C16 3 C15 C17 H16 CONECT O27 2 C17 C28 CONECT C28 4 O27 H281 H282 H283 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H1 1 N1 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H21 1 C21 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET MXI 52 HETNAM MXI 4-(2-TERT-BUTYL-4-(6-METHOXYNAPHTHALEN-2-YL)-3H-IMIDAZO HETNAM 2 MXI L-4-YL)PYRIDIN-2-AMINE FORMUL MXI C23 H24 N4 O1 RESIDUE MXL 56 CONECT O1 1 C1 CONECT C1 3 O1 C2 N1 CONECT C2 4 C1 C3 O5 N2 CONECT C3 4 C2 N1 O2 H31 CONECT N1 3 C1 C3 C4 CONECT C4 3 N1 C5 C7 CONECT C5 3 C4 C6 C8 CONECT C6 4 C5 O2 H61 H62 CONECT O2 2 C3 C6 CONECT C7 3 C4 O3 O4 CONECT O3 1 C7 CONECT O4 2 C7 HO41 CONECT C8 4 C5 S1 H81 H82 CONECT O5 2 C2 C9 CONECT C9 4 O5 H91 H92 H93 CONECT N2 3 C2 C10 HN21 CONECT C10 3 N2 O6 C11 CONECT O6 1 C10 CONECT C11 4 C10 C12 C13 H111 CONECT C12 3 C11 O7 O8 CONECT O7 2 C12 HO71 CONECT O8 1 C12 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 O9 CONECT C17 3 C16 C18 H171 CONECT C18 3 C13 C17 H181 CONECT O9 2 C16 HO91 CONECT S1 2 C8 C19 CONECT C19 3 S1 N3 N6 CONECT N3 2 C19 N4 CONECT N4 2 N3 N5 CONECT N5 2 N4 N6 CONECT N6 3 C19 N5 C20 CONECT C20 4 N6 H201 H202 H203 CONECT H31 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO41 1 O4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN21 1 N2 CONECT H111 1 C11 CONECT HO71 1 O7 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT HO91 1 O9 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET MXL 56 HETSYN MXL 7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY-(3- HETSYN 2 MXL ((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-OXA-1- HETSYN 3 MXL AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID HETNAM MXL MOXALACTAM FORMUL MXL C20 H20 N6 O9 S1 RESIDUE MXM 36 CONECT CAW 4 CAV H1 H2 H3 CONECT CAV 3 CAW SAT CAU CONECT SAT 2 CAV CAR CONECT CAU 3 CAV NAS H4 CONECT NAS 2 CAU CAR CONECT CAR 3 SAT NAS NAP CONECT NAP 3 CAR CAN H5 CONECT CAN 3 NAP OAQ CAG CONECT OAQ 1 CAN CONECT CAG 3 CAN CAC NAJ CONECT CAC 3 CAG OAH CAA CONECT OAH 2 CAC H7 CONECT CAA 3 CAC CAD CAB CONECT CAD 3 CAA CAI H8 CONECT CAI 3 CAD CAM H9 CONECT CAM 3 CAI CAF H10 CONECT CAF 3 CAM CAB H11 CONECT CAB 3 CAA CAF SAE CONECT SAE 4 CAB OAK OAL NAJ CONECT OAK 1 SAE CONECT OAL 1 SAE CONECT NAJ 3 CAG SAE CAO CONECT CAO 4 NAJ H14 H15 H16 CONECT H1 1 CAW CONECT H2 1 CAW CONECT H3 1 CAW CONECT H4 1 CAU CONECT H5 1 NAP CONECT H7 1 OAH CONECT H8 1 CAD CONECT H9 1 CAI CONECT H10 1 CAM CONECT H11 1 CAF CONECT H14 1 CAO CONECT H15 1 CAO CONECT H16 1 CAO END HET MXM 36 HETSYN MXM Meloxicam HETNAM MXM 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2 HETNAM 2 MXM -benzothiazine-3-carboxamide 1,1-dioxide FORMUL MXM C14 H13 N3 O4 S2 RESIDUE MXN 17 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 O10 H7 CONECT C8 2 C7 N9 CONECT N9 1 C8 CONECT O10 2 C7 HO10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO10 1 O10 END HET MXN 17 HETSYN MXN (R)-mandelonitrile HETNAM MXN (2R)-hydroxy(phenyl)ethanenitrile FORMUL MXN C8 H7 N1 O1 RESIDUE MXP 61 CONECT O1 2 C4 C5 CONECT C1 3 C2 C5 H1 CONECT N1 3 C21 C22 HN1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 C6 CONECT O2 2 C2 HO2 CONECT C4 3 O1 C3 O3 CONECT C5 3 O1 C1 C17 CONECT C6 3 C3 C7 O4 CONECT C7 3 C6 C8 C15 CONECT O3 1 C4 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C16 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C7 H15 H15A H15B CONECT C16 4 C10 H16 H16A H16B CONECT C17 4 C5 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 C21 H20 CONECT C21 3 N1 C20 H21 CONECT C22 3 N1 O5 O6 CONECT C23 4 O5 H23 H23A H23B CONECT O4 1 C6 CONECT O5 2 C22 C23 CONECT O6 1 C22 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET MXP 61 HETSYN MXP methyl [(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl HETSYN 2 MXP ]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamat HETSYN 3 MXP e HETNAM MXP Myxopyronin B FORMUL MXP C23 H31 N1 O6 RESIDUE MXR 53 CONECT C1 3 C3 O6 H1 CONECT C2 4 C5 S14 C18 H3 CONECT C3 4 C1 C4 C7 H4 CONECT C4 4 C3 N10 C18 H5 CONECT C5 3 C2 N10 C11 CONECT O6 1 C1 CONECT C7 4 C3 O8 C9 H8 CONECT O8 2 C7 H9 CONECT C9 4 C7 H10 H11 H12 CONECT N10 2 C4 C5 CONECT C11 3 C5 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H15 CONECT S14 2 C2 C15 CONECT C15 4 S14 C16 C21 H16 CONECT C16 4 C15 C17 H17 H18 CONECT C17 4 C16 N19 C22 H19 CONECT C18 4 C2 C4 C20 H20 CONECT N19 3 C17 C21 H21 CONECT C20 4 C18 H23 H24 H25 CONECT C21 4 C15 N19 H26 H27 CONECT C22 3 C17 N23 O24 CONECT N23 3 C22 C25 C26 CONECT O24 1 C22 CONECT C25 4 N23 H28 H29 H30 CONECT C26 4 N23 H31 H32 H33 CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H8 1 C7 CONECT H9 1 O8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H15 1 O13 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 N19 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C21 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 C26 END HET MXR 53 HETSYN MXR meropenem bound form (tautomerism) HETNAM MXR (2S,3R,4S)-4-{[(3S,5R)-5-(dimethylcarbamoyl)pyrrolidin- HETNAM 2 MXR 3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3- HETNAM 3 MXR methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid FORMUL MXR C17 H27 N3 O5 S1 RESIDUE MXS 46 CONECT C1 3 C2 C8 N3 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 N1 N2 CONECT C7 3 C8 N1 H7 CONECT C8 3 C1 C7 H8 CONECT C9 3 C5 O1 H9 CONECT C10 4 C11 C12 N2 H10 CONECT C11 3 C10 O2 O3 CONECT C12 4 C10 C13 C14 S1 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 H14 H14A H14B CONECT C15 3 O6 N3 O7 CONECT C16 4 O6 H16 H16A H16B CONECT N1 3 C3 C6 C7 CONECT N2 3 C6 C10 HN2 CONECT O6 2 C15 C16 CONECT O1 1 C9 CONECT O2 1 C11 CONECT O3 2 C11 HO3 CONECT O4 1 S1 CONECT O5 2 S1 HO5 CONECT N3 3 C1 C15 HN3 CONECT O7 1 C15 CONECT S1 3 C12 O4 O5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HN3 1 N3 END HET MXS 46 HETNAM MXS (2S)-2-[[2-methanoyl-7-(methoxycarbonylamino)indolizin- HETNAM 2 MXS 3-yl]amino]-3-methyl-3-sulfino-butanoic acid FORMUL MXS C16 H19 N3 O7 S1 RESIDUE MXT 40 CONECT N1 3 C14 C21 C13 CONECT N2 3 O2 C24 C27 CONECT O2 2 N2 HO21 CONECT O11 1 C14 CONECT O12 1 C13 CONECT C14 3 N1 O11 C12 CONECT C21 4 N1 C22 C23 H21 CONECT C22 4 C21 C24 H221 H222 CONECT C23 4 C21 C27 H231 H232 CONECT C24 4 N2 C22 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C27 4 N2 C23 C28 C29 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT C11 4 C12 C13 H111 H112 CONECT C12 4 C14 C11 H121 H122 CONECT C13 3 N1 O12 C11 CONECT H21 1 C21 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO21 1 O2 END HET MXT 40 HETNAM MXT 1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLID HETNAM 2 MXT INE-2,5-DIONE FORMUL MXT C13 H22 N2 O3 RESIDUE MXX 32 CONECT O17 1 C9 CONECT C9 3 O17 N10 C8 CONECT N10 3 C9 C16 C3 CONECT C16 4 N10 H16 H16A H16B CONECT C3 3 N10 C4 C2 CONECT C4 3 C3 O12 C5 CONECT O12 2 C4 C13 CONECT C13 4 O12 H13 H13A H13B CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 O11 C2 CONECT O11 2 C1 C14 CONECT C14 4 O11 H14 H14A H14B CONECT C2 3 C3 C1 C7 CONECT C7 3 C2 C15 C8 CONECT C15 4 C7 H15 H15A H15B CONECT C8 3 C9 C7 H8 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H8 1 C8 END HET MXX 32 HETNAM MXX 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one FORMUL MXX C13 H15 N1 O3 RESIDUE MXY 26 CONECT C1 4 C2 O5 OGL H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O2 2 C2 CM CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT CM 4 O2 HCM1 HCM2 HCM3 CONECT C6 4 C5 H61 H62 H63 CONECT OGL 2 C1 HOG CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HCM3 1 CM CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HOG 1 OGL END HET MXY 26 HETNAM MXY 2-O-METHYL FUCOSE FORMUL MXY C7 H14 O5 RESIDUE MXZ 26 CONECT C1 4 C2 O1 O5 H1C1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O1 2 C1 H1 CONECT O2 2 C2 CM CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT CM 4 O2 HMC1 HMC2 HMC3 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT H1C1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 O1 CONECT HA 1 O3 CONECT HB 1 O4 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 END HET MXZ 26 HETNAM MXZ 6-DEOXY-2-O-METHYL-ALPHA-L-GALACTOPYRANOSE FORMUL MXZ C7 H14 O5 RESIDUE MY0 24 CONECT N 3 N5 H H2 CONECT N5 3 N C5 C4 CONECT O 1 C CONECT O4 1 C4 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT O2 2 C2 HO2 CONECT C3 4 C4 C2 H3 H3A CONECT C5 4 N5 C6 H5 H5A CONECT C 3 O C2 OXT CONECT C4 3 N5 O4 C3 CONECT C6 3 O7 O8 C5 CONECT C2 4 O2 C3 C H20 CONECT H 1 N CONECT HO7 1 O7 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H20 1 C2 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET MY0 24 HETNAM MY0 (2S)-4-[1-(carboxymethyl)hydrazinyl]-2-hydroxy-4-oxobut HETNAM 2 MY0 anoic acid FORMUL MY0 C6 H10 N2 O6 RESIDUE MY1 51 CONECT C1 3 N2 O3 C9 CONECT N2 3 C1 N4 C5 CONECT O3 1 C1 CONECT N4 3 N2 H4N1 H4N2 CONECT C5 4 N2 C6 H5C1 H5C2 CONECT C6 3 C5 O7 O8 CONECT O7 2 C6 H7 CONECT O8 1 C6 CONECT C9 4 C1 C10 H9C1 H9C2 CONECT C10 4 C9 O11 C12 H10 CONECT O11 2 C10 H11 CONECT C12 3 C10 N13 O14 CONECT N13 3 C12 C15 C16 CONECT O14 1 C12 CONECT C15 4 N13 C23 H151 H152 CONECT C16 4 N13 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C15 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7 1 O7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET MY1 51 HETNAM MY1 [N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACE HETNAM 2 MY1 TIC ACID FORMUL MY1 C20 H23 N3 O5 RESIDUE MY2 37 CONECT C2 4 C3 C7 H2C1 H2C2 CONECT C3 4 C2 C4 O57 H3 CONECT C4 3 C3 O5 O6 CONECT O5 1 C4 CONECT O6 2 C4 C9 CONECT C7 3 C2 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 N16 CONECT C10 4 N9 C18 H101 H102 CONECT C12 3 C13 C17 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C9 CONECT C18 3 C10 O19 O20 CONECT C9 4 O6 C17 H9C1 H9C2 CONECT O19 1 C18 CONECT N16 3 N9 H161 H162 CONECT O20 2 C18 H20 CONECT O57 2 C3 H57 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H20 1 O20 CONECT H57 1 O57 END HET MY2 37 HETNAM MY2 {1-[(3S)-4-(BENZYLOXY)-3-HYDROXY-4-OXOBUTANOYL]HYDRAZIN HETNAM 2 MY2 O}ACETIC ACID FORMUL MY2 C13 H16 N2 O6 RESIDUE MY3 38 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT N20 3 N2 H201 H202 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N3 H7C1 H7C2 CONECT C9 4 C10 C15 O57 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT C15 3 C9 N3 O4 CONECT C12 4 C13 N2 H121 H122 CONECT C13 3 C12 O7 O8 CONECT N2 3 N20 C11 C12 CONECT N3 3 C7 C15 HA CONECT O4 1 C15 CONECT O6 1 C11 CONECT O7 1 C13 CONECT O8 2 C13 H8 CONECT O57 2 C9 H57 CONECT H2 1 C2 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HA 1 N3 CONECT H8 1 O8 CONECT H57 1 O57 END HET MY3 38 HETNAM MY3 [N-(3-BENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO] - ACE HETNAM 2 MY3 TIC ACID FORMUL MY3 C13 H17 N3 O5 RESIDUE MY4 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT N20 3 N2 H201 H202 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C16 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C9 4 C10 C15 O14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT C15 3 C9 N3 O4 CONECT C12 4 C13 N2 H121 H122 CONECT C13 3 C12 O7 O8 CONECT C14 4 N3 C16 H141 H142 CONECT N2 3 N20 C11 C12 CONECT N3 3 C15 C14 HA CONECT O4 1 C15 CONECT O6 1 C11 CONECT O7 2 C13 H7 CONECT O8 1 C13 CONECT O14 2 C9 H14 CONECT C16 4 C4 C14 H161 H162 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HA 1 N3 CONECT H7 1 O7 CONECT H14 1 O14 CONECT H161 1 C16 CONECT H162 1 C16 END HET MY4 41 HETNAM MY4 (1-{(3S)-3-HYDROXY-4-OXO-4-[(2-PHENYLETHYL)AMINO]BUTANO HETNAM 2 MY4 YL}HYDRAZINO)ACETIC ACID FORMUL MY4 C14 H19 N3 O5 RESIDUE MY5 48 CONECT N1 3 N2 C3 C4 CONECT N2 3 N1 H2N1 H2N2 CONECT C3 4 N1 C6 H3C1 H3C2 CONECT C4 3 N1 O5 C9 CONECT O5 1 C4 CONECT C6 3 C3 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 H8 CONECT C9 4 C4 C10 H9C1 H9C2 CONECT C10 4 C9 C11 O28 H10 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 C14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C23 H191 H192 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O28 2 C10 H28 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H8 1 O8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 O28 END HET MY5 48 HETNAM MY5 {1-[(3S)-4-{[(1S)-2-(BENZYLAMINO)-1-METHYL-2-OXOETHYL]A HETNAM 2 MY5 MINO}-3-HYDROXY-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID FORMUL MY5 C16 H22 N4 O6 RESIDUE MY6 19 CONECT C1 4 N4 H1 H1A H1B CONECT N2 2 C3 C12 CONECT C3 3 N2 N4 H3 CONECT N4 3 C1 C3 C5 CONECT C5 3 N4 C6 C12 CONECT C6 3 C5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 HN8 CONECT C9 3 N8 N10 N11 CONECT N10 3 C9 HN10 HN1A CONECT N11 2 C9 C12 CONECT C12 3 N2 C5 N11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT HN10 1 N10 CONECT HN1A 1 N10 END HET MY6 19 HETNAM MY6 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one FORMUL MY6 C6 H7 N5 O1 RESIDUE MY9 86 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F1 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 N1 C18 H7 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 O1 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N2 CONECT C14 3 C9 C13 H14 CONECT N2 3 C13 S1 C16 CONECT S1 4 N2 C15 O2 O3 CONECT C15 4 S1 H151 H152 H153 CONECT C16 4 N2 H161 H162 H163 CONECT C17 3 C11 O4 N3 CONECT O1 1 C8 CONECT O2 1 S1 CONECT O3 1 S1 CONECT O4 1 C17 CONECT C18 4 C7 H181 H182 H183 CONECT N3 3 C17 C19 HN3 CONECT C19 4 N3 C20 C27 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C19 O5 C29 H27 CONECT O5 2 C27 HO5 CONECT F1 1 C5 CONECT C28 4 N4 N5 C32 C33 CONECT N4 3 C28 C29 HN4 CONECT C29 4 C27 N4 C30 H29 CONECT C30 3 C29 N5 O6 CONECT N5 3 C28 C30 C31 CONECT O6 1 C30 CONECT C31 4 N5 H311 H312 H313 CONECT C32 4 C28 H321 H322 H323 CONECT C33 4 C28 H331 H332 H333 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO5 1 O5 CONECT HN4 1 N4 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET MY9 86 HETNAM MY9 N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5 HETNAM 2 MY9 -OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL HETNAM 3 MY9 )ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE FORMUL MY9 C33 H40 F1 N5 O6 S1 RESIDUE MYA 125 CONECT S1 2 C2 C2M CONECT C2 4 S1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 O6A H12 H12A CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 C11 H14 H14A H14B CONECT N1A 2 C2A C6A CONECT O1A 2 P1A HO1A CONECT P1A 4 O1A O2A O3A O5X CONECT C1X 4 C2X O4X N9A H1X CONECT C2A 3 N1A N3A H2AA CONECT O2A 1 P1A CONECT P2A 4 O3A O4A O5A O6A CONECT C2M 3 S1 O2M C3M CONECT O2M 1 C2M CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HO2X CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3M 4 C2M C4M H3M H3MA CONECT C3X 4 C2X O3X C4X H3X CONECT O3X 2 C3X P3X CONECT P3X 4 O3X O7A O8A O9A CONECT C4A 3 N3A C5A N9A CONECT O4A 1 P2A CONECT C4M 4 C3M C5M H4M H4MA CONECT C4X 4 C3X O4X C5X H4X CONECT O4X 2 C1X C4X CONECT C5A 3 C4A C6A N7A CONECT O5A 2 P2A HO5A CONECT C5M 4 C4M C6M H5M H5MA CONECT C5X 4 C4X O5X H5X H5XA CONECT O5X 2 P1A C5X CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 C12 P2A CONECT C6M 4 C5M C7M H6M H6MA CONECT N7A 2 C5A C8A CONECT O7A 2 P3X HO7A CONECT C7M 4 C6M C8M H7M H7MA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3X HO8A CONECT C8M 4 C7M C9M H8M H8MA CONECT N9A 3 C1X C4A C8A CONECT O9A 1 P3X CONECT C9M 4 C8M CAM H9M H9MA CONECT CAM 4 C9M CBM HAM HAMA CONECT CBM 4 CAM CCM HBM HBMA CONECT CCM 4 CBM CDM HCM HCMA CONECT CDM 4 CCM CEM HDM HDMA CONECT CEM 4 CDM CFM HEM HEMA CONECT CFM 4 CEM HFM HFMA HFMB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HO1A 1 O1A CONECT H1X 1 C1X CONECT H2AA 1 C2A CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3X 1 C3X CONECT H4M 1 C4M CONECT H4MA 1 C4M CONECT H4X 1 C4X CONECT HO5A 1 O5A CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5X 1 C5X CONECT H5XA 1 C5X CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6M 1 C6M CONECT H6MA 1 C6M CONECT HO7A 1 O7A CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H8A 1 C8A CONECT HO8A 1 O8A CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H9M 1 C9M CONECT H9MA 1 C9M CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HCM 1 CCM CONECT HCMA 1 CCM CONECT HDM 1 CDM CONECT HDMA 1 CDM CONECT HEM 1 CEM CONECT HEMA 1 CEM CONECT HFM 1 CFM CONECT HFMA 1 CFM CONECT HFMB 1 CFM END HET MYA 125 HETSYN MYA MYRISTOYL-COA HETNAM MYA TETRADECANOYL-COA FORMUL MYA C35 H62 N7 O17 P3 S1 RESIDUE MYB 64 CONECT N2 3 C6 HN1 HN2 CONECT C7 4 C6 O4 H71C H72C CONECT C6 4 N2 C7 C8 H6 CONECT C13 4 C14 C12 H131 H132 CONECT C8 4 C6 OAJ CBN H8 CONECT C14 4 C13 C15 H141 H142 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 4 C11 CBN H101 H102 CONECT O5 2 CBN H5 CONECT O4 2 C7 H4 CONECT OAJ 2 C8 HAJ CONECT CBN 4 C8 C10 O5 HBN CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 O19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT O19 1 C19 CONECT HN1 1 N2 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H4 1 O4 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H12 1 C12 CONECT HAJ 1 OAJ CONECT HBN 1 CBN CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H5 1 O5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET MYB 64 HETNAM MYB Decarboxylated Myriocin FORMUL MYB C20 H39 N1 O4 RESIDUE MYC 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O30 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O29 CONECT C9 3 C3 C10 O13 CONECT C10 3 C9 C11 O27 CONECT C11 3 C10 C14 O12 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O25 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 O23 CONECT C19 3 C14 C18 H19 CONECT O12 2 C4 C11 CONECT O13 1 C9 CONECT O23 2 C18 HO3 CONECT O24 2 C17 HO4 CONECT O25 2 C16 HO5 CONECT O27 2 C10 HO7 CONECT O29 2 C6 HO9 CONECT O30 2 C2 HO0 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H19 1 C19 CONECT HO3 1 O23 CONECT HO4 1 O24 CONECT HO5 1 O25 CONECT HO7 1 O27 CONECT HO9 1 O29 CONECT HO0 1 O30 END HET MYC 33 HETSYN MYC 2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOP HETSYN 2 MYC YRAN-4-ONE; 3,3',4',5,5',7-HEXAHYDROXYFLAVONE; MYRICETI HETSYN 3 MYC N; CANNABISCETIN HETNAM MYC 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN- HETNAM 2 MYC 4-ONE FORMUL MYC C15 H10 O8 RESIDUE MYD 72 CONECT C53 4 O51 H531 H532 H533 CONECT O51 2 C53 C46 CONECT C46 3 O51 C47 C39 CONECT C47 3 C46 C52 C48 CONECT C52 4 C47 H521 H522 H523 CONECT C48 3 C47 C49 C41 CONECT C49 4 C48 O50 H491 H492 CONECT O50 2 C49 C42 CONECT C42 3 O50 O43 C41 CONECT O43 1 C42 CONECT C41 3 C48 C42 C40 CONECT C40 3 C41 O31 C39 CONECT O31 2 C40 H31 CONECT C39 3 C46 C40 C38 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 O36 H371 H372 CONECT O36 2 C37 P35 CONECT P35 4 O36 O45 O30 C34 CONECT O45 2 P35 H45 CONECT O30 1 P35 CONECT C34 4 P35 P33 H341 H342 CONECT P33 4 C34 O44 O29 O32 CONECT O44 2 P33 H44 CONECT O29 1 P33 CONECT O32 2 P33 C28 CONECT C28 4 O32 C27 H281 H282 CONECT C27 4 C28 O24 C26 H27 CONECT O24 2 C27 C23 CONECT C26 4 C27 O25 C22 H26 CONECT O25 2 C26 H25 CONECT C22 4 C26 O21 C23 H22 CONECT O21 2 C22 H21 CONECT C23 4 O24 C22 N20 H23 CONECT N20 3 C23 C16 C19 CONECT C16 3 N20 N15 H16 CONECT N15 2 C16 C14 CONECT C14 3 N15 C19 C13 CONECT C19 3 N20 C14 N18 CONECT N18 2 C19 C17 CONECT C17 3 N18 N12 H17 CONECT N12 2 C17 C13 CONECT C13 3 C14 N12 N11 CONECT N11 3 C13 H111 H112 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H31 1 O31 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H45 1 O45 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H44 1 O44 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 O25 CONECT H22 1 C22 CONECT H21 1 O21 CONECT H23 1 C23 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H111 1 N11 CONECT H112 1 N11 END HET MYD 72 HETSYN MYD C2-MYCOPHENOLIC ADENINE DINUCLEOTIDE HETNAM MYD {[5-(6-AMINO-PURIN-7-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN HETNAM 2 MYD -2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID HETNAM 3 MYD MONO-[2-(4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-1,3-DIHYDR HETNAM 4 MYD O-ISOBENZOFURAN-5-YL)-ETHYL] ESTER FORMUL MYD C23 H29 N5 O13 P2 RESIDUE MYE 56 CONECT C2 4 C3 C1 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 C26 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 4 C7 C10 N14 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT N14 3 C9 C15 H14 CONECT C15 3 N14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 3 C18 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 BR2 C24 CONECT BR2 1 C22 CONECT C24 3 C22 C25 H24 CONECT C25 3 C19 C24 H25 CONECT C26 3 C5 O27 H26 CONECT O27 1 C26 CONECT C1 4 C2 H11A H12 H13 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 N14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET MYE 56 HETNAM MYE N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FO HETNAM 2 MYE RMYLPENTYL]-L-LEUCINAMIDE FORMUL MYE C20 H29 Br1 N2 O4 RESIDUE MYF 32 CONECT O22 1 C7 CONECT C7 3 O22 C6 C8 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 O21 C2 CONECT O21 2 C1 HO21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O20 C4 CONECT O20 2 C3 HO20 CONECT C5 3 C6 C4 O10 CONECT C4 3 C3 C5 H4 CONECT O10 2 C5 C9 CONECT C9 3 O10 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 O19 C14 CONECT O19 2 C13 HO19 CONECT C14 3 C13 O18 C15 CONECT O18 2 C14 HO18 CONECT C15 3 C14 C16 O17 CONECT C16 3 C11 C15 H16 CONECT O17 2 C15 HO17 CONECT HO21 1 O21 CONECT H2 1 C2 CONECT HO20 1 O20 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H12 1 C12 CONECT HO19 1 O19 CONECT HO18 1 O18 CONECT H16 1 C16 CONECT HO17 1 O17 END HET MYF 32 HETSYN MYF 2-(3,4,5-TRIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRA HETSYN 2 MYF N-4-ONE; PENTAHYDROXYFLAVONE HETNAM MYF 5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-O HETNAM 2 MYF NE FORMUL MYF C15 H10 O7 RESIDUE MYG 46 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT C7 4 C8 O6 O11 H7 CONECT C8 4 C7 C9 N8 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C11 O12 H121 H122 CONECT N8 3 C8 HN81 HN82 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 C7 CONECT O9 2 C9 HO9 CONECT O10 2 C10 HO10 CONECT O11 2 C7 C11 CONECT O12 2 C12 HO12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO9 1 O9 CONECT HO10 1 O10 CONECT HO12 1 O12 END HET MYG 46 HETNAM MYG GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITOL FORMUL MYG C12 H23 N1 O10 RESIDUE MYI 26 CONECT CAA 4 OAJ HAA HAAA HAAB CONECT OAB 1 CAK CONECT OAC 2 CAK HOAC CONECT CAD 3 CAE CAL HAD CONECT CAE 3 CAD CAN HAE CONECT CAF 3 NAI CAM HAF CONECT CAG 3 CAL CAO HAG CONECT CAH 4 CAK CAM HAH HAHA CONECT NAI 3 CAF CAN HNAI CONECT OAJ 2 CAA CAL CONECT CAK 3 OAB OAC CAH CONECT CAL 3 CAD CAG OAJ CONECT CAM 3 CAF CAH CAO CONECT CAN 3 CAE NAI CAO CONECT CAO 3 CAG CAM CAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HNAI 1 NAI END HET MYI 26 HETSYN MYI 5-methoxy-indole acetate HETNAM MYI (5-methoxy-1H-indol-3-yl)acetic acid FORMUL MYI C11 H11 N1 O3 RESIDUE MYK 65 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT CI 4 CK CT HI HIA CONECT CK 4 CI CL HK HKA CONECT CL 4 CK CM HL HLA CONECT CM 4 CL CP HM HMA CONECT CP 4 CM CR HP HPA CONECT CQ 4 CS CU HQ HQA CONECT CR 4 CP CU HR HRA CONECT CS 4 CQ CW HS HSA CONECT CT 4 CI CY HT HTA CONECT CU 4 CQ CR HU HUA CONECT CV 4 CW HV HVA HVB CONECT CW 4 CS CV HW HWA CONECT CX 3 OX CY NZ CONECT OX 1 CX CONECT CY 4 CT CX HY HYA CONECT NZ 3 CE CX HNZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HI 1 CI CONECT HIA 1 CI CONECT HK 1 CK CONECT HKA 1 CK CONECT HL 1 CL CONECT HLA 1 CL CONECT HM 1 CM CONECT HMA 1 CM CONECT HP 1 CP CONECT HPA 1 CP CONECT HQ 1 CQ CONECT HQA 1 CQ CONECT HR 1 CR CONECT HRA 1 CR CONECT HS 1 CS CONECT HSA 1 CS CONECT HT 1 CT CONECT HTA 1 CT CONECT HU 1 CU CONECT HUA 1 CU CONECT HV 1 CV CONECT HVA 1 CV CONECT HVB 1 CV CONECT HW 1 CW CONECT HWA 1 CW CONECT HY 1 CY CONECT HYA 1 CY CONECT HNZ 1 NZ CONECT HXT 1 OXT END HET MYK 65 HETSYN MYK N6-myristoyl lysine HETNAM MYK N~6~-tetradecanoyl-L-lysine FORMUL MYK C20 H40 N2 O3 RESIDUE MYL 76 CONECT CAA 3 CAV HAA HAAA CONECT CAB 4 OAQ HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT CAD 4 CAZ HAD HADA HADB CONECT CAE 4 CBE HAE HAEA HAEB CONECT CAF 4 CBE HAF HAFA HAFB CONECT CAG 4 OAK HAG HAGA HAGB CONECT OAG 1 CAW CONECT OAH 2 CAL HOAH CONECT OAI 2 CAX HOAI CONECT OAJ 2 CBB HOAJ CONECT OAK 2 CAG CBD CONECT CAL 4 OAH CAX HAL HALA CONECT CAM 4 OAR OAS HAM HAMA CONECT CAN 4 CAV CBH HAN HANA CONECT CAO 4 CAX CBA HAO HAOA CONECT NAP 3 CAW CBC HNAP CONECT OAQ 2 CAB CBH CONECT OAR 2 CAM CBC CONECT OAS 2 CAM CBF CONECT OAT 2 CAY CBH CONECT OAU 2 CBA CBG CONECT CAV 3 CAA CAN CAZ CONECT CAW 3 OAG NAP CBB CONECT CAX 4 OAI CAL CAO HAX CONECT CAY 4 CAC OAT CAZ HAY CONECT CAZ 4 CAD CAV CAY HAZ CONECT CBA 4 CAO OAU CBE HBA CONECT CBB 4 OAJ CAW CBH HBB CONECT CBC 4 NAP OAR CBG HBC CONECT CBD 4 OAK CBE CBF HBD CONECT CBE 4 CAE CAF CBA CBD CONECT CBF 4 OAS CBD CBG HBF CONECT CBG 4 OAU CBC CBF HBG CONECT CBH 4 CAN OAQ OAT CBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HOAH 1 OAH CONECT HOAI 1 OAI CONECT HOAJ 1 OAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBF 1 CBF CONECT HBG 1 CBG END HET MYL 76 HETSYN MYL (2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl] HETSYN 2 MYL -8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxi HETSYN 3 MYL n-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl- HETSYN 4 MYL 4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide HETNAM MYL Mycalamide A FORMUL MYL C24 H41 N1 O10 RESIDUE MYN 24 CONECT CA 4 N C CB H4 CONECT N 3 CA HN5 HNT CONECT C 3 CA O OXT CONECT CB 4 CA CG N1 H20 CONECT CG 4 CB CD H21 H21A CONECT CD 4 CG NE H22 H22A CONECT NE 3 CD CZ HN23 CONECT CZ 3 NE N1 NZ CONECT N1 2 CB CZ CONECT NZ 3 CZ HN26 HN2A CONECT O 1 C CONECT H4 1 CA CONECT HN5 1 N CONECT HNT 1 N CONECT OXT 2 C HXT CONECT H20 1 CB CONECT H21 1 CG CONECT H21A 1 CG CONECT H22 1 CD CONECT H22A 1 CD CONECT HN23 1 NE CONECT HN26 1 NZ CONECT HN2A 1 NZ CONECT HXT 1 OXT END HET MYN 24 HETNAM MYN (2S)-amino[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-y HETNAM 2 MYN l]ethanoic acid FORMUL MYN C6 H12 N4 O2 RESIDUE MYP 83 CONECT N3 3 C21 C25 C20 CONECT C23 4 C22 C24 N4 H231 CONECT C21 4 N3 C22 H211 H212 CONECT C22 4 C23 C21 H221 H222 CONECT C25 4 N3 C24 H251 H252 CONECT C24 4 C23 C25 H241 H242 CONECT C20 3 N3 O4 N2 CONECT O4 1 C20 CONECT N4 3 C23 C29 C26 CONECT C29 4 N4 C28 H291 H292 CONECT C28 4 C29 O5 H281 H282 CONECT C26 4 N4 C27 H261 H262 CONECT C27 4 C26 O5 H271 H272 CONECT O5 2 C28 C27 CONECT N2 3 C20 C12 HN2 CONECT C12 4 N2 C13 C11 H112 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C19 3 C14 C18 H19 CONECT C16 3 C15 C17 H16 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C11 3 C12 O3 N1 CONECT O3 1 C11 CONECT N1 3 C11 C7 HN1 CONECT C7 4 N1 C8 CT HC7 CONECT C8 4 C7 C9 HC81 HC82 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C8 C10 HC91 HC92 CONECT CM 3 CT S1 HCM CONECT CT 3 C7 CM HCT CONECT C4 3 C3 C5 S1 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C4 C2 HC3 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT S1 4 CM C4 O1 O2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT H231 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN2 1 N2 CONECT H112 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HN1 1 N1 CONECT HC7 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HCM 1 CM CONECT HCT 1 CT CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 END HET MYP 83 HETNAM MYP 4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BEN HETNAM 2 MYP ZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AM HETNAM 3 MYP IDE FORMUL MYP C31 H42 N4 O5 S1 RESIDUE MYQ 15 CONECT S 2 C2 AU CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 C4 HO3 CONECT O4 1 C4 CONECT C1 3 O1 O2 C2 CONECT C2 4 S C1 C3 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 O3 O4 C3 CONECT AU 1 S CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 END HET MYQ 15 HETSYN MYQ MYOCRISIN HETNAM MYQ (S)-(1,2-DICARBOXYETHYLTHIO)GOLD FORMUL MYQ C4 H5 Au1 O4 S1 RESIDUE MYR 44 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET MYR 44 HETNAM MYR MYRISTIC ACID FORMUL MYR C14 H28 O2 RESIDUE MYS 47 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET MYS 47 HETNAM MYS PENTADECANE FORMUL MYS C15 H32 RESIDUE MYT 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C3 O8 C10 CONECT O8 1 C7 CONECT C9 4 C10 H91 H92 H93 CONECT C10 4 C7 C9 C11 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET MYT 31 HETNAM MYT METYRAPONE FORMUL MYT C14 H14 N2 O1 RESIDUE MYU 33 CONECT O20 1 C11 CONECT C11 3 O20 C12 C10 CONECT C12 3 C11 O19 C7 CONECT O19 2 C12 HO19 CONECT C10 3 C11 C13 C9 CONECT C13 3 C10 O21 C14 CONECT O21 2 C13 HO21 CONECT C9 3 C10 C16 O8 CONECT C16 3 C9 C15 H16 CONECT C15 3 C16 O22 C14 CONECT O22 2 C15 HO22 CONECT C14 3 C13 C15 O23 CONECT O23 2 C14 HO23 CONECT O8 2 C9 C7 CONECT C7 3 C12 O8 C6 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O17 C3 CONECT O17 2 C4 HO17 CONECT C3 3 C4 O18 C2 CONECT O18 2 C3 HO18 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT HO19 1 O19 CONECT HO21 1 O21 CONECT H16 1 C16 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT H5 1 C5 CONECT HO17 1 O17 CONECT HO18 1 O18 CONECT H2 1 C2 CONECT H1 1 C1 END HET MYU 33 HETSYN MYU 2-(3,4-DIHYDROXYPHENYL)-3,5,6,7-TETRAHYDROXY-4H-1-BENZO HETSYN 2 MYU PYRAN-4-ONE; 2-(3,4-DIHYDROXYPHENYL)-4H-CHROMENE-3,5,6, HETSYN 3 MYU 7-TETRAOL; QUERCETAGETIN HETNAM MYU 3,5,6,7-TETRAHYDROXY-2-(3,4-DIHYDROXYPHENYL)-4H-CHROMEN HETNAM 2 MYU -4-ONE FORMUL MYU C15 H10 O8 RESIDUE MYV 111 CONECT O11 1 C34 CONECT C34 3 O11 C33 O12 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C30 H32 CONECT C30 4 C32 C31 C21 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C21 4 C30 O8 C19 H21 CONECT O8 2 C21 C22 CONECT C22 4 O8 O10 C23 H22 CONECT O10 2 C22 C28 CONECT C28 4 O10 C29 C27 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C27 4 C28 C24 H271 H272 CONECT C24 4 C27 N C23 H24 CONECT N 3 C24 C26 C25 CONECT C26 4 N H261 H262 H263 CONECT C25 4 N H251 H252 H253 CONECT C23 4 C22 C24 O9 H23 CONECT O9 2 C23 H9 CONECT C19 4 C21 C20 C18 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C18 4 C19 C16 H181 H182 CONECT C16 4 C18 C17 C15 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C15 3 C16 O7 C14 CONECT O7 1 C15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C1 H11 CONECT O12 2 C34 C35 CONECT C35 4 O12 C36 C1 H35 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT C1 4 C11 C35 O6 C2 CONECT O6 2 C1 H6 CONECT C2 4 C1 O1 H21C H22C CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 O5 H3 CONECT C4 4 C3 O2 C6 H4 CONECT O2 2 C4 C5 CONECT C5 4 O2 H51C H52C H53C CONECT O5 2 C3 C9 CONECT C9 4 O5 C10 C8 HB CONECT C10 4 C9 H101 H102 H103 CONECT C8 4 C9 O4 C6 H8 CONECT O4 2 C8 HC CONECT C6 4 C4 C8 O3 HA CONECT O3 2 C6 C7 CONECT C7 4 O3 H71C H72C H73C CONECT H33 1 C33 CONECT H32 1 C32 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H9 1 O9 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H6 1 O6 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT HB 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT HC 1 O4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 END HET MYV 111 HETNAM MYV MYCINAMICIN V FORMUL MYV C37 H61 N1 O12 RESIDUE MYX 66 CONECT O1 1 C1 CONECT C1 3 O1 N1 C2 CONECT N1 3 C1 HN11 HN12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O2 C5 CONECT O2 2 C3 C4 CONECT C4 4 O2 H41 H42 H43 CONECT C5 4 C3 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 O3 C9 H7 CONECT O3 2 C7 C8 CONECT C8 4 O3 H81 H82 H83 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 S1 H12 CONECT N2 2 C11 C13 CONECT C13 3 N2 C14 S1 CONECT C14 3 C13 C15 N3 CONECT C15 3 C14 S2 H15 CONECT N3 2 C14 C16 CONECT C16 3 N3 C17 S2 CONECT C17 4 C16 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT S1 2 C12 C13 CONECT S2 2 C15 C16 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET MYX 66 HETSYN MYX 7-[2'-(1,6-DIMETHYL-HEPTA-2,4-DIENYL)-[2,4']BITHIAZOLYL HETSYN 2 MYX -4-YL]-3,5-DIMETHOXY-4-METHYL-HEPTA-2,6-DIENOIC ACID AM HETSYN 3 MYX IDE; MYXOTHIAZOL HETNAM MYX (2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYLHEPTA-2,4-DIENYL]-2, HETNAM 2 MYX 4'-BI-1,3-THIAZOL-4-YL}-3,5-DIMETHOXY-4-METHYLHEPTA-2,6 HETNAM 3 MYX -DIENAMIDE FORMUL MYX C25 H33 N3 O3 S2 RESIDUE MYY 107 CONECT C38 4 C37 H381 H382 H383 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 C23 H241 H242 CONECT C23 3 C24 O10 O8 CONECT O10 1 C23 CONECT O8 2 C23 C6 CONECT C6 4 O8 C5 H6C1 H6C2 CONECT C5 4 C6 C4 O7 H5 CONECT C4 4 C5 O6 H4C1 H4C2 CONECT O6 2 C4 P CONECT P 4 O6 O4 O3 O5 CONECT O4 2 P H4 CONECT O3 2 P H3 CONECT O5 1 P CONECT O7 2 C5 C7 CONECT C7 3 O7 O9 C8 CONECT O9 1 C7 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4 1 O4 CONECT H3 1 O3 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET MYY 107 HETNAM MYY (2R)-3-(PHOSPHONOOXY)-2-(TETRADECANOYLOXY)PROPYL PALMIT HETNAM 2 MYY ATE FORMUL MYY C33 H65 O8 P1 RESIDUE MYZ 42 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT H2 1 O2 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET MYZ 42 HETSYN MYZ Z-tetradec-9-enoic acid HETNAM MYZ Myristoleic acid FORMUL MYZ C14 H26 O2 RESIDUE MZ0 13 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 4 C5 O7 H6 H6A CONECT O7 2 C6 HO7 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO7 1 O7 END HET MZ0 13 HETSYN MZ0 4(5)-(hydroxymethyl)imidazole HETNAM MZ0 1H-imidazol-5-ylmethanol FORMUL MZ0 C4 H6 N2 O1 RESIDUE MZ1 67 CONECT O26 1 C25 CONECT C25 3 O26 C27 N24 CONECT C27 4 C25 H271 H272 H273 CONECT N24 3 C25 C22 HN24 CONECT C22 4 N24 C23 C21 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C21 3 C22 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 S8 C12 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 F1 C2 CONECT F1 1 C7 CONECT C4 3 C5 F3 C3 CONECT F3 1 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 F2 CONECT F2 1 C2 CONECT C12 4 N11 C15 H121 H122 CONECT C15 3 C12 C18 S1 CONECT C18 3 C15 C14 H18 CONECT C14 3 C18 C13 H14 CONECT C13 3 C14 S1 H13 CONECT S1 2 C15 C13 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN24 1 N24 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H13 1 C13 END HET MZ1 67 HETNAM MZ1 N~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYL HETNAM 2 MZ1 METHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-L HETNAM 3 MZ1 -ALANINAMIDE FORMUL MZ1 C26 H28 F3 N3 O5 S2 RESIDUE MZ2 64 CONECT F26 1 C25 CONECT C25 4 F26 F28 F27 C23 CONECT F28 1 C25 CONECT F27 1 C25 CONECT C23 3 C25 C24 C22 CONECT C24 4 C23 H241 H242 H243 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 S8 C12 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 F1 C2 CONECT F1 1 C7 CONECT C4 3 C5 F3 C3 CONECT F3 1 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 F2 CONECT F2 1 C2 CONECT C12 4 N11 C15 H121 H122 CONECT C15 3 C12 C18 S1 CONECT C18 3 C15 C14 H18 CONECT C14 3 C18 C13 H14 CONECT C13 3 C14 S1 H13 CONECT S1 2 C15 C13 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H22 1 C22 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H13 1 C13 END HET MZ2 64 HETNAM MZ2 (2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL) HETNAM 2 MZ2 [(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-4,4,4-TR HETNAM 3 MZ2 IFLUORO-3-METHYLBUT-2-ENAMIDE FORMUL MZ2 C26 H24 F6 N2 O4 S2 RESIDUE MZ3 71 CONECT F29 1 C26 CONECT C26 3 F29 C25 C27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C27 3 C26 C28 C22 CONECT C28 4 C27 H281 H282 H283 CONECT C22 3 C23 C27 C21 CONECT C21 3 C22 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C15 H121 H122 CONECT C15 3 C12 C18 S1 CONECT C18 3 C15 C14 H18 CONECT C14 3 C18 C13 H14 CONECT C13 3 C14 S1 H13 CONECT S1 2 C15 C13 CONECT S8 4 N11 O9 O10 C5 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O19 C2 CONECT O19 2 C7 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C2 3 C7 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H6 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 END HET MZ3 71 HETNAM MZ3 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULF HETNAM 2 MZ3 ONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3-FLUORO-2-METHYLBE HETNAM 3 MZ3 NZAMIDE FORMUL MZ3 C30 H31 F1 N2 O5 S2 RESIDUE MZ4 70 CONECT O10 1 S8 CONECT S8 4 O10 O9 C5 N11 CONECT O9 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C7 H2 CONECT C7 3 C2 O19 C6 CONECT O19 2 C7 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C6 3 C5 C7 H6 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C15 H121 H122 CONECT C15 3 C12 S1 C18 CONECT S1 2 C15 C13 CONECT C13 3 S1 C14 H13 CONECT C14 3 C13 C18 H14 CONECT C18 3 C15 C14 H18 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 C32 N20 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C22 CONECT O22 1 C21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 O29 C25 CONECT O29 2 C26 HO29 CONECT C25 3 C24 C26 O28 CONECT O28 2 C25 HO28 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HN20 1 N20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT HO29 1 O29 CONECT HO28 1 O28 END HET MZ4 70 HETNAM MZ4 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULF HETNAM 2 MZ4 ONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3,4-DIHYDROXYBENZAM HETNAM 3 MZ4 IDE FORMUL MZ4 C29 H30 N2 O7 S2 RESIDUE MZ5 74 CONECT O22 1 C21 CONECT C21 3 O22 C22 N20 CONECT C22 4 C21 C24 O23 H22 CONECT C24 4 C22 C26 C25 H24 CONECT C26 4 C24 H261 H262 H263 CONECT C25 4 C24 H251 H252 H253 CONECT O23 2 C22 HO23 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C18 H151 H152 CONECT C18 4 C15 H181 H182 H183 CONECT S8 4 N11 O10 O9 C5 CONECT O10 1 S8 CONECT O9 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 S1 C2 CONECT S1 2 C3 C1 CONECT C1 3 S1 N1 H1 CONECT N1 2 C1 C2 CONECT C2 3 C3 N1 C7 CONECT C7 3 C2 C6 H7 CONECT C6 3 C5 C7 H6 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HO23 1 O23 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H6 1 C6 END HET MZ5 74 HETNAM MZ5 (2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S) HETNAM 2 MZ5 -2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-2-HYDRO HETNAM 3 MZ5 XY-3-METHYLBUTANAMIDE FORMUL MZ5 C27 H37 N3 O5 S2 RESIDUE MZ6 72 CONECT O22 1 C21 CONECT C21 3 O22 C22 N20 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 O27 C25 CONECT O27 2 C26 HO27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C15 C14 H13 CONECT C15 4 C13 C18 H151 H152 CONECT C18 4 C15 H181 H182 H183 CONECT C14 4 C13 H141 H142 H143 CONECT S8 4 N11 O10 O9 C5 CONECT O10 1 S8 CONECT O9 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 C3 N1 CONECT C3 3 C2 C4 S1 CONECT C4 3 C5 C3 H4 CONECT N1 2 C2 C1 CONECT C1 3 N1 S1 H1 CONECT S1 2 C3 C1 CONECT H27 1 C27 CONECT HO27 1 O27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H1 1 C1 END HET MZ6 72 HETNAM MZ6 N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-ME HETNAM 2 MZ6 THYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-3-HYDROXYBEN HETNAM 3 MZ6 ZAMIDE FORMUL MZ6 C29 H33 N3 O5 S2 RESIDUE MZ7 80 CONECT O9 1 S8 CONECT S8 4 O9 O10 C5 N11 CONECT O10 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 S1 CONECT C2 3 C7 C3 N1 CONECT N1 2 C2 C1 CONECT S1 2 C3 C1 CONECT C1 3 N1 S1 H1 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C18 H151 H152 CONECT C18 4 C15 H181 H182 H183 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C22 CONECT O22 1 C21 CONECT C22 4 C21 C23 N26 H22 CONECT C23 4 C22 C25 C24 H23 CONECT C25 4 C23 H251 H252 H253 CONECT C24 4 C23 H241 H242 H243 CONECT N26 3 C22 C27 HN26 CONECT C27 3 N26 O28 C29 CONECT O28 1 C27 CONECT C29 4 C27 H291 H292 H293 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HN26 1 N26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET MZ7 80 HETNAM MZ7 N~2~-ACETYL-N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONY HETNAM 2 MZ7 L)(PENTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-L-VALINAMIDE FORMUL MZ7 C29 H40 N4 O5 S2 RESIDUE MZ8 69 CONECT O9 1 S8 CONECT S8 4 O9 O10 C5 N11 CONECT O10 1 S8 CONECT C5 3 S8 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 S1 C2 CONECT S1 2 C3 C1 CONECT C1 3 S1 N1 H1 CONECT N1 2 C1 C2 CONECT C2 3 C3 N1 C7 CONECT C7 3 C2 C6 H7 CONECT C6 3 C5 C7 H6 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 C32 N20 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C33 C37 CONECT C33 3 C38 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 H37 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C22 CONECT O22 1 C21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 O27 C27 CONECT O27 2 C26 HO27 CONECT C27 3 C22 C26 H27 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HN20 1 N20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO27 1 O27 CONECT H27 1 C27 END HET MZ8 69 HETNAM MZ8 N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(ISOBUTYL) HETNAM 2 MZ8 AMINO]-1-BENZYL-2-HYDROXYPROPYL}-3-HYDROXYBENZAMIDE FORMUL MZ8 C28 H31 N3 O5 S2 RESIDUE MZ9 77 CONECT O22 1 C21 CONECT C21 3 O22 C22 N20 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C32 C17 H19 CONECT C32 4 C19 C38 H321 H322 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C38 C34 H33 CONECT C17 4 C19 O18 C16 H17 CONECT O18 2 C17 HO18 CONECT C16 4 C17 N11 H161 H162 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C18 H151 H152 CONECT C18 4 C15 H181 H182 H183 CONECT S8 4 N11 O10 O9 C5 CONECT O10 1 S8 CONECT O9 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C7 C3 O19 CONECT O19 2 C2 C20 CONECT C20 4 O19 H201 H202 H203 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET MZ9 77 HETNAM MZ9 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(4-METHOXYPHENYL)SULF HETNAM 2 MZ9 ONYL][(2S)-2-METHYLBUTYL]AMINO}PROPYL]-4-OXOHEXANAMIDE FORMUL MZ9 C28 H40 N2 O6 S1 RESIDUE MZA 53 CONECT F1 1 C7 CONECT C7 3 F1 C6 C8 CONECT C6 3 C7 C5 C11 CONECT C5 4 C6 C1 H51C H52C CONECT C1 4 C5 N1 H11C H12C CONECT N1 3 C1 C3 H1 CONECT C3 4 N1 C11 H31C H32C CONECT C11 3 C6 C3 C10 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 N2 CONECT N2 3 C8 C25 C12 CONECT C25 3 N2 O3 C14 CONECT O3 1 C25 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C25 C13 N3 H14 CONECT N3 3 C14 S1 H3 CONECT S1 4 N3 O1 O2 C15 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C15 3 S1 C24 C16 CONECT C24 3 C15 C23 H24 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 CL1 C21 CONECT CL1 1 C20 CONECT C23 3 C24 C18 C22 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 H21 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H1 1 N1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H3 1 N3 CONECT H24 1 C24 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET MZA 53 HETNAM MZA 6-CHLORO-N-[(3S)-1-(5-FLUORO-1,2,3,4-TETRAHYDROISOQUINO HETNAM 2 MZA LIN-6-YL)-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMI HETNAM 3 MZA DE FORMUL MZA C23 H21 Cl1 F1 N3 O3 S1 RESIDUE MZB 25 CONECT O6 1 S6 CONECT S6 3 O6 C7 C1 CONECT C7 4 S6 H7 H7A H7B CONECT C1 4 S6 C5 C2 H1 CONECT C5 4 C1 N5 C4 H5 CONECT N5 3 C5 HN5 HN5A CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET MZB 25 HETSYN MZB MANNOSTATIN B HETNAM MZB (1R,2R,3R,4S,5R)-4-amino-5-[(R)-methylsulfinyl]cyclopen HETNAM 2 MZB tane-1,2,3-triol FORMUL MZB C6 H13 N1 O4 S1 RESIDUE MZC 37 CONECT C1 3 C2 C6 H1 CONECT N1 3 C3 C8 HN1 CONECT C2 3 C1 C3 C7 CONECT N2 3 C11 C13 HN2 CONECT O2 1 C17 CONECT C3 3 N1 C2 C4 CONECT N3 3 C6 C17 HN3 CONECT O3 2 C17 C18 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 N3 C5 CONECT C7 3 C2 C8 C10 CONECT C8 3 N1 C7 H8 CONECT C10 4 C7 C11 H10 H10A CONECT C11 4 N2 C10 H11 H11A CONECT C13 3 N2 C14 OXT CONECT C14 4 C13 H14 H14A H14B CONECT C17 3 O2 N3 O3 CONECT C18 4 O3 H18 H18A H18B CONECT OXT 1 C13 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN1 1 N1 END HET MZC 37 HETNAM MZC methyl {3-[2-(acetylamino)ethyl]-1H-indol-5-yl}carbamat HETNAM 2 MZC e FORMUL MZC C14 H17 N3 O3 RESIDUE MZH 29 CONECT N1 3 C1 C4 C5 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT O2 1 C6 CONECT C2 4 C1 C3 H2 H9 CONECT N2 3 C6 C9 C10 CONECT C3 4 C2 C4 H3 H101 CONECT C4 3 N1 C3 O3 CONECT O3 1 C4 CONECT C5 4 N1 O4 H5 H5A CONECT O4 2 C5 C10 CONECT C6 3 O2 N2 C7 CONECT C7 4 C6 C8 H7 H11 CONECT O5 1 C9 CONECT C8 4 C7 C9 H8 H12 CONECT C9 3 N2 O5 C8 CONECT C10 4 N2 O4 H10 H10A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C2 CONECT H101 1 C3 CONECT H11 1 C7 CONECT H12 1 C8 END HET MZH 29 HETNAM MZH 1,1'-(oxydimethanediyl)dipyrrolidine-2,5-dione FORMUL MZH C10 H12 N2 O5 RESIDUE MZL 47 CONECT N1 3 C2 C3 N4 CONECT C2 3 N1 C5 C6 CONECT C3 3 N1 C7 C8 CONECT N4 2 N1 C9 CONECT C5 3 C2 C10 H5 CONECT C6 3 C2 C11 H6 CONECT C7 3 C3 C9 H7 CONECT C8 4 C3 C12 H8 H8A CONECT C9 3 N4 C7 C13 CONECT C10 3 C5 C14 H10 CONECT C11 3 C6 C14 H11 CONECT C12 4 C8 H12 H12A H12B CONECT C13 3 C9 C15 C16 CONECT C14 3 C10 C11 N17 CONECT C15 3 C13 C18 H15 CONECT C16 3 C13 N19 H16 CONECT N17 3 C14 C20 HN17 CONECT C18 3 C15 C21 H18 CONECT N19 2 C16 C21 CONECT C20 3 N17 C22 O23 CONECT C21 3 C18 N19 H21 CONECT C22 3 C20 C24 C25 CONECT O23 1 C20 CONECT C24 3 C22 C26 H24 CONECT C25 3 C22 N27 H25 CONECT C26 3 C24 C28 H26 CONECT N27 2 C25 C28 CONECT C28 3 C26 N27 H28 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 END HET MZL 47 HETNAM MZL N-[4-(5-ethyl-3-pyridin-3-yl-1H-pyrazol-1-yl)phenyl]pyr HETNAM 2 MZL idine-3-carboxamide FORMUL MZL C22 H19 N5 O1 RESIDUE MZM 23 CONECT N1 3 S1 HN11 HN12 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 S2 N3 CONECT S2 2 C1 C2 CONECT C2 3 S2 N2 N4 CONECT N2 3 C2 C5 N3 CONECT C5 4 N2 H51 H52 H53 CONECT N3 2 C1 N2 CONECT N4 3 C2 C3 HN4 CONECT C3 3 N4 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 H41 H42 H43 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN4 1 N4 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET MZM 23 HETNAM MZM 5-ACETAMIDO-4-METHYL-1,3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL MZM C5 H9 N4 O3 S2 1+ RESIDUE MZO 29 CONECT CAA 4 OAM HAA HAAA HAAB CONECT OAM 2 CAA CAP CONECT CAP 3 OAM CAG CAF CONECT CAG 3 CAP CAO HAG CONECT CAF 3 CAP CAC HAF CONECT CAC 3 CAF CAE HAC CONECT CAE 3 CAC CAO HAE CONECT CAO 3 CAG CAE N6 CONECT N6 3 CAO C6 HN6 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 HN9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HN6 1 N6 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H2 1 C2 END HET MZO 29 HETNAM MZO N-(3-methoxyphenyl)-9H-purin-6-amine FORMUL MZO C12 H11 N5 O1 RESIDUE MZP 34 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3'C CONECT O3' 2 C3' H3'O CONECT C2' 4 C3' O2' C1' H2'C CONECT O2' 2 C2' H2'O CONECT C1' 4 O4' C2' N1 H1'C CONECT N1 3 C1' C2 C5 CONECT C2 3 N1 N3 HC2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C6 C5 CONECT C6 3 C4 O6 N6 CONECT O6 1 C6 CONECT C5 3 N1 C4 O5 CONECT N6 3 C6 HN61 HN62 CONECT O5 1 C5 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H3'C 1 C3' CONECT H3'O 1 O3' CONECT H2'C 1 C2' CONECT H2'O 1 O2' CONECT H1'C 1 C1' CONECT HC2 1 C2 CONECT HN3 1 N3 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET MZP 34 HETNAM MZP 4-CARBAMOYL-1-BETA-D-RIBOFURANOSYL-IMIDAZOLIUM-5-OLATE- HETNAM 2 MZP 5'-PHOSPHATE FORMUL MZP C9 H12 N3 O9 P1 2- RESIDUE MZR 31 CONECT N1 3 C6 HN1 HN1A CONECT O3 2 C4 HO3 CONECT C4 3 O3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO3 1 O3 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET MZR 31 HETSYN MZR Mizoribine HETNAM MZR 5-hydroxy-1-(beta-D-ribofuranosyl)-1H-imidazole-4-carbo HETNAM 2 MZR xamide FORMUL MZR C9 H13 N3 O6 RESIDUE MZT 29 CONECT N1 4 C8 C2 C9 C10 CONECT C8 4 N1 H81C H82C H83C CONECT O4 2 C5 H4 CONECT C5 3 O4 O7 C6 CONECT O7 1 C5 CONECT C6 4 C5 C3 H61C H62C CONECT C2 4 N1 C3 C21 H2 CONECT C9 4 N1 H91C H92C H93C CONECT C10 4 N1 H101 H102 H103 CONECT C3 4 C6 C2 H31C H32C CONECT C21 4 C2 H211 H212 H213 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H2 1 C2 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H4 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET MZT 29 HETNAM MZT 4-(Trimethylammonio)pentanoic acid FORMUL MZT C8 H18 N1 O2 1+ RESIDUE MZX 29 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 C15 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O17 CONECT N10 3 C3 C9 HN10 CONECT O11 2 C1 C14 CONECT O12 2 C4 C13 CONECT C13 4 O12 H13 H13A H13B CONECT C14 4 O11 H14 H14A H14B CONECT C15 4 C7 H15 H15A H15B CONECT O17 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET MZX 29 HETNAM MZX 5,8-dimethoxy-4-methylquinolin-2(1H)-one FORMUL MZX C12 H13 N1 O3 RESIDUE MZZ 23 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C1 HN7 HN7A CONECT C8 3 C4 N9 O12 CONECT N9 3 C8 C17 C20 CONECT O12 1 C8 CONECT C17 3 N9 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N9 N19 H20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 END HET MZZ 23 HETNAM MZZ (4-aminophenyl)-imidazol-1-yl-methanone FORMUL MZZ C10 H9 N3 O1 RESIDUE N 24 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' H1' H1'2 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H1'2 1 C1' END HET N 24 HETSYN N 1-DEOXY-RIBOFURANOSE-5'-PHOSPHATE HETNAM N ANY 5'-MONOPHOSPHATE NUCLEOTIDE FORMUL N C5 H11 O7 P1 RESIDUE N01 74 CONECT O3 2 PA PN CONECT PA 4 O3 O1A O2A O5B CONECT PN 4 O3 O1N O2N O5D CONECT N1A 2 C2A C6A CONECT O1A 1 PA CONECT C1B 4 C2B O4B N9A H1B CONECT C1D 4 N1N C2D O4D H1D CONECT N1N 3 C1D C2N C6N CONECT O1N 1 PN CONECT O1X 1 P2B CONECT C2A 3 N1A N3A H2A CONECT O2A 1 PA CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B P2B CONECT P2B 4 O1X O2B O2X O3X CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2N 3 N1N C3N H2N CONECT O2N 1 PN CONECT O2X 1 P2B CONECT N3A 2 C2A C4A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C3N 3 C2N C4N C7N CONECT O3X 1 P2B CONECT C4A 3 N3A C5A N9A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C4N 3 C3N C5N H4N CONECT C5A 3 C4A C6A N7A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PN C5D CONECT C5N 3 C4N C6N H5N CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C6N 3 N1N C5N H6N CONECT N7A 2 C5A C8A CONECT C7N 3 C3N O7N CAA CONECT O7N 1 C7N CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C1B C4A C8A CONECT CAA 4 C7N HAA HAAA HAAB CONECT H1B 1 C1B CONECT H1D 1 C1D CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2N 1 C2N CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4B 1 C4B CONECT H4D 1 C4D CONECT H4N 1 C4N CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H5N 1 C5N CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6N 1 C6N CONECT H8A 1 C8A CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA END HET N01 74 HETNAM N01 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE FORMUL N01 C22 H26 N6 O17 P3 3- RESIDUE N04 54 CONECT OE2 1 CD CONECT CD 3 OE2 OE1 CG CONECT OE1 2 CD HE1 CONECT CG 4 CD CB HG1C HG2C CONECT CB 4 CG CA HB1C HB2C CONECT C 3 OXT O CA CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CAU CA H CONECT CAU 3 N OBC CAT CONECT OBC 1 CAU CONECT CAT 3 CAU CAQ CAS CONECT CAQ 3 CAT CAO HAQ CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAP HAR CONECT CAP 3 CAR CAO HAP CONECT CAO 3 CAQ CAP CAN CONECT CAN 4 CAO OAY HAN1 HAN2 CONECT CAA 3 CAB CAC HAA CONECT CAB 3 CAA CAG HAB CONECT CAG 3 CAB CAF HAG CONECT CAC 3 CAA CAE OAY CONECT CAE 3 CAC CAF HAE CONECT CAF 3 CAG CAE CAH CONECT CAH 3 CAF CAI HAH CONECT SBG 2 CAL CAI CONECT CAL 3 SBG NAX OBH CONECT NAX 3 CAL CAK HAX CONECT CA 4 CB C N HA CONECT CAK 3 NAX CAI OBE CONECT CAI 3 CAH SBG CAK CONECT OBE 1 CAK CONECT OAY 2 CAN CAC CONECT OBH 1 CAL CONECT HE1 1 OE1 CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAX 1 NAX END HET N04 54 HETNAM N04 (2R)-2-[[3-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-yliden HETNAM 2 N04 e)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedio HETNAM 3 N04 ic acid FORMUL N04 C23 H20 N2 O8 S1 RESIDUE N09 41 CONECT O4 1 C22 CONECT C22 3 O4 C17 O3 CONECT C17 3 C22 C16 C18 CONECT C16 3 C17 N3 H1 CONECT N3 2 C16 N2 CONECT O3 2 C22 C20 CONECT C20 3 O3 C26 C19 CONECT C26 3 C20 C25 H2 CONECT C25 3 C26 C24 H3 CONECT C24 3 C25 C23 H4 CONECT C23 3 C24 C19 H5 CONECT C19 3 C20 C23 C18 CONECT C18 3 C17 C19 N2 CONECT N2 3 N3 C18 C13 CONECT C13 4 N2 C11 H6 H7 CONECT C11 3 C13 O2 N1 CONECT O2 1 C11 CONECT N1 3 C11 C4 H8 CONECT C4 3 N1 C3 C5 CONECT C3 3 C4 C2 H9 CONECT C2 3 C3 C1 H10 CONECT C5 3 C4 C6 H11 CONECT C6 3 C5 C1 O1 CONECT C1 3 C2 C6 CL CONECT CL 1 C1 CONECT O1 2 C6 C8 CONECT C8 4 O1 H12 H13 H14 CONECT H1 1 C16 CONECT H2 1 C26 CONECT H3 1 C25 CONECT H4 1 C24 CONECT H5 1 C23 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 N1 CONECT H9 1 C3 CONECT H10 1 C2 CONECT H11 1 C5 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C8 END HET N09 41 HETNAM N09 N-(4-chloro-3-methoxyphenyl)-2-(4-oxochromeno[4,3-c]pyr HETNAM 2 N09 azol-1(4H)-yl)acetamide FORMUL N09 C19 H14 Cl1 N3 O4 RESIDUE N0B 79 CONECT C1 3 O2 C3 O3A CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT O2 1 C1 CONECT C3 4 C1 N4 C7 H3 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT N4 3 C3 HN4 HN4A CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT C7 4 C3 C9 H7 H7A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C9 4 C7 C10 H9 H9A CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C22 HN12 CONECT O1A 1 PA CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C22 3 N12 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 C25 CONECT C25 4 O24 C26 H25 H25A CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 C32 H28 CONECT C29 3 C28 C30 H29 CONECT O2A 2 PA H2A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C30 3 C29 C31 H30 CONECT C31 4 C26 C30 C32 H31 CONECT C32 4 C28 C31 H32 H32A CONECT O3A 2 C1 PA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H2A 1 O2A END HET N0B 79 HETNAM N0B Adenylated Norbornene FORMUL N0B C25 H36 N7 O10 P1 RESIDUE N10 36 CONECT C1 3 O2 OG N1 CONECT O2 1 C1 CONECT N 3 CA HN1A HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 C1 CB CONECT N1 3 C1 CA1 HN1 CONECT CA1 4 N1 CB2 HA11 HA12 CONECT CB2 4 CA1 CG3 HB21 HB22 CONECT CG3 4 CB2 CD4 HG31 HG32 CONECT CD4 4 CG3 CG5 HD41 HD42 CONECT CG5 4 CD4 CD6 HG51 HG52 CONECT CD6 4 CG5 HD61 HD62 HD63 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1A 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HN1 1 N1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HG51 1 CG5 CONECT HG52 1 CG5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HD63 1 CD6 CONECT HXT 1 OXT END HET N10 36 HETNAM N10 O-[(HEXYLAMINO)CARBONYL]-L-SERINE FORMUL N10 C10 H20 N2 O4 RESIDUE N11 35 CONECT OA5 2 CE1 HOA5 CONECT CE1 4 OA5 CE2 HE1 HE1A CONECT CE2 4 CE1 CE3 HE2 HE2A CONECT CE3 4 CE2 CE4 HE3 HE3A CONECT CE4 4 CE3 CE5 HE4 HE4A CONECT CE5 4 CE4 CE6 HE5 HE5A CONECT CE6 4 CE5 S1 HE6 HE6A CONECT S1 2 CE6 CF4 CONECT CF4 3 S1 CL CF5 CONECT CL 3 CF4 NA3 CI CONECT NA3 2 CL OA2 CONECT OA2 2 NA3 NA1 CONECT NA1 2 OA2 CI CONECT CI 3 CL NA1 CF7 CONECT CF5 3 CF4 CF6 HF5 CONECT CF6 3 CF5 CF7 HF6 CONECT CF7 3 CI CF6 NA4 CONECT NA4 3 CF7 OA4 OA3 CONECT OA4 1 NA4 CONECT OA3 1 NA4 CONECT HOA5 1 OA5 CONECT HE1 1 CE1 CONECT HE1A 1 CE1 CONECT HE2 1 CE2 CONECT HE2A 1 CE2 CONECT HE3 1 CE3 CONECT HE3A 1 CE3 CONECT HE4 1 CE4 CONECT HE4A 1 CE4 CONECT HE5 1 CE5 CONECT HE5A 1 CE5 CONECT HE6 1 CE6 CONECT HE6A 1 CE6 CONECT HF5 1 CF5 CONECT HF6 1 CF6 END HET N11 35 HETSYN N11 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol HETNAM N11 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-o HETNAM 2 N11 l FORMUL N11 C12 H15 N3 O4 S1 RESIDUE N12 70 CONECT C1 3 C2 O26 O27 CONECT C2 4 C1 N3 H21A H22A CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C6 H4 CONECT C5 3 C4 O13 N14 CONECT C6 4 C4 C7 H61 H62 CONECT C7 4 C6 C8 C12 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C7 C11 H121 H122 CONECT O13 1 C5 CONECT N14 3 C5 C15 HN14 CONECT C15 4 N14 C16 C31 C32 CONECT C16 3 C15 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 C28 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 H25 CONECT O26 1 C1 CONECT O27 2 C1 HO27 CONECT C28 3 C23 N29 N30 CONECT N29 2 C28 HN29 CONECT N30 3 C28 H301 H302 CONECT C31 4 C15 C33 H311 H312 CONECT C32 4 C15 C34 H321 H322 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C32 C33 H341 H342 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN14 1 N14 CONECT HN18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT HO27 1 O27 CONECT HN29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET N12 70 HETNAM N12 N-[(1R)-2-[(1-{[({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}ME HETNAM 2 N12 THYL)AMINO]CARBONYL}CYCLOPENTYL)AMINO]-1-(CYCLOHEXYLMET HETNAM 3 N12 HYL)-2-OXOETHYL]GLYCINE FORMUL N12 C24 H36 N6 O4 RESIDUE N13 52 CONECT CA 3 NB OB C26 CONECT C29 3 C30 C28 H1 CONECT C30 3 C29 FA C31 CONECT FA 1 C30 CONECT C31 3 C30 C32 H2 CONECT C32 3 C31 C33 H3 CONECT C33 3 C32 C28 H4 CONECT C28 3 C29 C33 NB CONECT NB 3 CA C28 H5 CONECT OB 1 CA CONECT C26 4 CA C21 H6 H7 CONECT C21 3 C26 C25 N22 CONECT C25 3 C21 C24 H8 CONECT N22 3 C21 N23 H9 CONECT N23 2 N22 C24 CONECT C24 3 C25 N23 C16 CONECT C16 3 C24 C17 C15 CONECT C17 3 C16 C19 H10 CONECT C15 3 C16 C14 H11 CONECT C14 3 C15 C18 H12 CONECT C18 3 C14 C19 C13 CONECT C19 3 C17 C18 N11 CONECT N11 3 C19 N12 H13 CONECT N12 2 N11 C13 CONECT C13 3 C18 N12 C02 CONECT C02 3 C13 N03 N01 CONECT N03 3 C02 C08 H14 CONECT C08 3 N03 C04 C09 CONECT C04 3 C08 C05 H15 CONECT C05 3 C04 C06 H16 CONECT C06 3 C05 C07 H17 CONECT C07 3 C06 C09 H18 CONECT C09 3 C08 C07 N01 CONECT N01 2 C02 C09 CONECT H1 1 C29 CONECT H2 1 C31 CONECT H3 1 C32 CONECT H4 1 C33 CONECT H5 1 NB CONECT H6 1 C26 CONECT H7 1 C26 CONECT H8 1 C25 CONECT H9 1 N22 CONECT H10 1 C17 CONECT H11 1 C15 CONECT H12 1 C14 CONECT H13 1 N11 CONECT H14 1 N03 CONECT H15 1 C04 CONECT H16 1 C05 CONECT H17 1 C06 CONECT H18 1 C07 END HET N13 52 HETNAM N13 2-{3-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyra HETNAM 2 N13 zol-5-yl}-N-(3-fluorophenyl)acetamide FORMUL N13 C25 H18 F1 N7 O1 RESIDUE N15 57 CONECT CAA 4 CBE H1 H2 H3 CONECT CBE 4 CAA CAB CAN H4 CONECT CAB 4 CBE H5 H6 H7 CONECT CAN 4 CBE CAM H8 H9 CONECT CAM 4 CAN NAS H10 H11 CONECT NAS 3 CAM C H12 CONECT C 3 NAS O CA CONECT O 1 C CONECT CA 4 C N H13 H14 CONECT N 3 CA CAL NAP CONECT CAL 3 N CAX H15 CONECT NAP 2 N CAJ CONECT CAJ 3 NAP CAX H16 CONECT CAX 3 CAL CAJ CAW CONECT CAW 3 CAX CAK CAF CONECT CAK 3 CAW CBC H17 CONECT CAF 3 CAW CAI H18 CONECT CAI 3 CAF CBD H19 CONECT CBD 3 CAI CBC CAZ CONECT CBC 3 CAK CBD NAT CONECT NAT 3 CBC NAQ H20 CONECT NAQ 2 NAT CAZ CONECT CAZ 3 CBD NAQ CAY CONECT CAY 3 CAZ NAU NAR CONECT NAU 3 CAY CBB H21 CONECT CBB 3 NAU CAH CBA CONECT CAH 3 CBB CAE H22 CONECT CAE 3 CAH CAD H23 CONECT CAD 3 CAE CAG H24 CONECT CAG 3 CAD CBA H25 CONECT CBA 3 CBB CAG NAR CONECT NAR 2 CAY CBA CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CBE CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAN CONECT H9 1 CAN CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 NAS CONECT H13 1 CA CONECT H14 1 CA CONECT H15 1 CAL CONECT H16 1 CAJ CONECT H17 1 CAK CONECT H18 1 CAF CONECT H19 1 CAI CONECT H20 1 NAT CONECT H21 1 NAU CONECT H22 1 CAH CONECT H23 1 CAE CONECT H24 1 CAD CONECT H25 1 CAG END HET N15 57 HETNAM N15 2-{4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyra HETNAM 2 N15 zol-1-yl}-N-(3-methylbutyl)acetamide FORMUL N15 C24 H25 N7 O1 RESIDUE N16 41 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA O CAT CONECT O 1 C CONECT N 3 CA CAR HN CONECT CAR 3 N OAB CAT CONECT OAB 1 CAR CONECT CAT 3 C CAR CAQ CONECT CAQ 3 CAT CAA NAO CONECT CAA 4 CAQ HAA HAAA HAAB CONECT NAO 3 CAQ CAV HNAO CONECT CAV 3 NAO CAL CAM CONECT CAL 3 CAV CAH HAL CONECT CAH 3 CAL CAE HAH CONECT CAE 3 CAH CAI HAE CONECT CAI 3 CAE CAM HAI CONECT CAM 3 CAV CAI HAM CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAO 1 NAO CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAM 1 CAM END HET N16 41 HETNAM N16 (3Z,5S)-5-benzyl-3-[1-(phenylamino)ethylidene]pyrrolidi HETNAM 2 N16 ne-2,4-dione FORMUL N16 C19 H18 N2 O2 RESIDUE N1C 55 CONECT O1B 2 PB HO1B CONECT PB 4 O1B O3A O2B O5D CONECT O3A 2 PB PA CONECT O2B 1 PB CONECT O5D 2 PB C5D CONECT C5D 4 O5D C4D H5D1 H5D2 CONECT C4D 4 C5D C3D O4D H4D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3D CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2D CONECT O4D 2 C4D C1D CONECT C1D 4 C2D O4D N1 H1D CONECT N1 3 C1D C6 C2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' HC3 CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' HC4 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O3A O5' O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT HO1B 1 O1B CONECT H5D1 1 C5D CONECT H5D2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H1D 1 C1D CONECT H8 1 C8 CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HC3 1 C3' CONECT HC4 1 C4' END HET N1C 55 HETNAM N1C N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE FORMUL N1C C15 H20 N4 O14 P2 RESIDUE N1H 46 CONECT C1 3 C2 N6 N7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 N6 CN4 CONECT N6 2 C1 C5 CONECT N7 3 C1 HN71 HN72 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' CV' C4' CONECT CV' 4 C3' CW' H311 H312 CONECT CW' 3 CV' OX' OY' CONECT OX' 2 CW' H33' CONECT OY' 1 CW' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' H6' CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B N5B C6B CONECT N5B 3 C5B O51 O52 CONECT O51 1 N5B CONECT O52 1 N5B CONECT C6B 3 C1B C5B H6B CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN3 1 N3 CONECT HN4 1 CN4 CONECT H2' 1 C2' CONECT H311 1 CV' CONECT H312 1 CV' CONECT H33' 1 OX' CONECT H4' 1 C4' CONECT H6' 1 O6' CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H6B 1 C6B END HET N1H 46 HETNAM N1H {5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3' HETNAM 2 N1H -NITRO-BIPHENYL-3-YL]-ACETIC ACID FORMUL N1H C21 H16 N4 O5 RESIDUE N1L 24 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 3 C5 O6A O6B CONECT N2 3 C2 H21N H22N CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT O6A 2 C6 H6A CONECT O6B 1 C6 CONECT O1 2 C1 H1O CONECT H1 1 C1 CONECT H2 1 C2 CONECT H1O 1 O1 CONECT H3 1 C3 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6A 1 O6A END HET N1L 24 HETNAM N1L 2-AMINO-2-DEOXY-BETA-D-GLUCOPYRANURONIC ACID FORMUL N1L C6 H11 N1 O6 RESIDUE N1M 19 CONECT I 1 C1 CONECT N 3 C7 C8 HN CONECT O 1 C7 CONECT C1 3 I C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N O C2 CONECT C8 4 N H8 H8A H8B CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET N1M 19 HETNAM N1M 2-iodo-N-methylbenzamide FORMUL N1M C8 H8 I1 N1 O1 RESIDUE N1T 45 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN41 HN42 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3B 2 PB HOB3 CONECT H1' 1 C1' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H2 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HOA2 1 O2A CONECT HOB3 1 O3B END HET N1T 45 HETNAM N1T 1'-DEAZO-THIAMIN DIPHOSPHATE FORMUL N1T C13 H19 N3 O7 P2 S1 RESIDUE N1Y 28 CONECT CL 1 C1 CONECT C1 3 CL N1 C6 CONECT N1 2 C1 C2 CONECT C2 3 N1 C3 H1 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 N2 H2 H3 CONECT N2 3 C4 C7 C10 CONECT C5 3 C3 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C7 3 N2 C8 N3 CONECT C8 3 C7 N4 H6 CONECT N3 3 C7 C9 H7 CONECT C9 4 N3 C10 H8 H10 CONECT C10 4 N2 C9 H9 H11 CONECT N4 3 C8 O1 O2 CONECT O1 1 N4 CONECT O2 1 N4 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H7 1 N3 CONECT H10 1 C9 CONECT H11 1 C10 END HET N1Y 28 HETNAM N1Y 2-chloro-5-{[(2E)-2-(nitromethylidene)imidazolidin-1-yl HETNAM 2 N1Y ]methyl}pyridine FORMUL N1Y C10 H11 Cl1 N4 O2 RESIDUE N1Z 50 CONECT CAA 4 CAL HAA HAAA HAAB CONECT OAB 1 PAW CONECT OAG 1 PAX CONECT OAD 2 CAV HOAD CONECT OAE 2 PAW HOAE CONECT OAF 2 PAW HOAF CONECT OAH 1 PAX CONECT OAC 2 PAX HOAC CONECT CAI 3 CAJ NAT HAI CONECT CAJ 3 CAI NAU HAJ CONECT CAK 3 NAT NAU HAK CONECT CAL 4 CAA CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ NAU HAR HARA CONECT CAS 4 NAT CAV HAS HASA CONECT NAT 3 CAI CAK CAS CONECT NAU 3 CAJ CAK CAR CONECT CAV 4 OAD CAS PAW PAX CONECT PAW 4 OAB OAE OAF CAV CONECT PAX 4 OAG OAH OAC CAV CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HOAC 1 OAC CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS END HET N1Z 50 HETNAM N1Z hydrogen [(1S)-1-hydroxy-2-(3-octyl-1H-imidazol-3-ium-1 HETNAM 2 N1Z -yl)-1-phosphonoethyl]phosphonate FORMUL N1Z C13 H26 N2 O7 P2 RESIDUE N20 46 CONECT C2 3 N1 N3 N2 CONECT O23 2 C20 H23 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 O23 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C8 C5 CONECT N9 3 C8 C4 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT H23 1 O23 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 N9 CONECT H2 1 N2 CONECT H18 1 C18 END HET N20 46 HETNAM N20 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE FORMUL N20 C18 H21 N5 O2 RESIDUE N21 55 CONECT OE1 1 CD CONECT CD 3 OE1 OE2 CG CONECT OE2 2 CD HE2 CONECT CG 4 CD CB HG1C HG2C CONECT CB 4 CG CA HB1C HB2C CONECT C 3 OXT O CA CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA SAU H CONECT OBC 1 SAU CONECT CAT 3 CAQ CAS HAT CONECT CAQ 3 CAT CAO HAQ CONECT CAS 3 CAT CAR SAU CONECT CAR 3 CAS CAP HAR CONECT CAP 3 CAR CAO HAP CONECT CAO 3 CAQ CAP CAN CONECT CAN 4 CAO OAY HAN1 HAN2 CONECT CAA 3 CAB CAC OAY CONECT CAB 3 CAA CAG HAB CONECT CAG 3 CAB CAF HAG CONECT CAC 3 CAA CAE HAC CONECT CAE 3 CAC CAF HAE CONECT CAF 3 CAG CAE CAH CONECT CAH 3 CAF CAI HAH CONECT SBG 2 CAL CAI CONECT CAL 3 SBG NAX OBH CONECT NAX 3 CAL CAK HAX CONECT CA 4 CB C N HA CONECT CAK 3 NAX CAI OBE CONECT CAI 3 CAH SBG CAK CONECT OBE 1 CAK CONECT SAU 4 N OBC CAS OBD CONECT OBD 1 SAU CONECT OBH 1 CAL CONECT OAY 2 CAN CAA CONECT HE2 1 OE2 CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT HAT 1 CAT CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAX 1 NAX END HET N21 55 HETNAM N21 (2R)-2-[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-yliden HETNAM 2 N21 e)methyl]phenoxy]methyl]phenyl]sulfonylamino]pentanedio HETNAM 3 N21 ic acid FORMUL N21 C22 H20 N2 O9 S2 RESIDUE N22 43 CONECT C8 4 C7 H8 H8A H8B CONECT C7 4 C8 C5 H7 H7A CONECT C5 3 C7 N4 C6 CONECT N4 2 C5 C3 CONECT C3 3 N4 N8 N2 CONECT N8 3 C3 HN8 HN8A CONECT N2 2 C3 C1 CONECT C1 3 N2 N7 C6 CONECT N7 3 C1 HN7 HN7A CONECT C6 3 C5 C1 C9 CONECT C9 2 C6 C10 CONECT C10 2 C9 C11 CONECT C11 4 C10 C13 H11 H11A CONECT C13 3 C11 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 O2 C16 CONECT O2 2 C17 C4 CONECT C4 4 O2 H4 H4A H4B CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 O10 CONECT O10 2 C14 C2 CONECT C2 4 O10 H2 H2A H2B CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H18 1 C18 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 END HET N22 43 HETNAM N22 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimi HETNAM 2 N22 dine-2,4-diamine FORMUL N22 C17 H20 N4 O2 RESIDUE N23 36 CONECT CAO 4 CAB HAO HAOA HAOB CONECT CAB 3 CAO NAA CAC CONECT NAA 3 CAB CAE HNAA CONECT CAE 3 NAA CAR CAD CONECT CAR 3 CAE CAT HAR CONECT CAT 3 CAR CAS HAT CONECT CAS 3 CAT CAQ HAS CONECT CAQ 3 CAS CAD HAQ CONECT CAD 3 CAE CAQ CAC CONECT CAC 3 CAB CAD CAN CONECT CAN 4 CAC CAP HAN HANA CONECT CAP 4 CAN NAM HAP HAPA CONECT NAM 3 CAP CAG HNAM CONECT CAG 3 NAM OAK CAF CONECT OAK 1 CAG CONECT CAF 3 CAG CAI SAH CONECT CAI 3 CAF CAL HAI CONECT CAL 3 CAI CAJ HAL CONECT CAJ 3 CAL SAH HAJ CONECT SAH 2 CAF CAJ CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAOB 1 CAO CONECT HNAA 1 NAA CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAS 1 CAS CONECT HAQ 1 CAQ CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAM 1 NAM CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HAJ 1 CAJ END HET N23 36 HETNAM N23 N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxam HETNAM 2 N23 ide FORMUL N23 C16 H16 N2 O1 S1 RESIDUE N24 32 CONECT CAJ 3 CAN CAF HAJ CONECT CAN 3 CAJ BRAR CAU CONECT BRAR 1 CAN CONECT CAU 3 CAN CAT HAU CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAT CAF HAS CONECT CAF 3 CAJ CAS CAB CONECT CAB 4 CAF SAD NAA HAB CONECT SAD 2 CAB CAH CONECT CAH 4 SAD CAE HAH HAHA CONECT CAE 3 CAH OAK NAA CONECT OAK 1 CAE CONECT NAA 3 CAB CAE CAC CONECT CAC 3 NAA CAG CAI CONECT CAG 3 CAC CAM HAG CONECT CAM 3 CAG CAO CL CONECT CAO 3 CAM CAL HAO CONECT CAL 3 CAO CAI HAL CONECT CAI 3 CAC CAL OAQ CONECT OAQ 2 CAI HOAQ CONECT CL 1 CAM CONECT HAJ 1 CAJ CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAS 1 CAS CONECT HAB 1 CAB CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAO 1 CAO CONECT HAL 1 CAL CONECT HOAQ 1 OAQ END HET N24 32 HETNAM N24 (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3 HETNAM 2 N24 -thiazolidin-4-one FORMUL N24 C15 H11 Br1 Cl1 N1 O2 S1 RESIDUE N25 61 CONECT C1 3 C2 C6 S10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 C8 CONECT C8 4 O7 H81 H82 H83 CONECT N9 3 S10 C13 C17 CONECT S10 4 C1 N9 O11 O12 CONECT O11 1 S10 CONECT O12 1 S10 CONECT C13 4 N9 N14 C23 H13 CONECT N14 3 C13 C15 S20 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 C17 C18 C19 CONECT C17 4 N9 C16 H171 H172 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT S20 4 N14 O21 O22 C27 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 3 C13 N25 O24 CONECT N25 3 C23 O26 HNP CONECT C27 3 S20 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 O33 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT O33 2 C30 C34 CONECT C34 4 O33 H341 H342 H343 CONECT O24 1 C23 CONECT O26 2 N25 HOQ CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HNP 1 N25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT HOQ 1 O26 END HET N25 61 HETNAM N25 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHY HETNAM 2 N25 DRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE FORMUL N25 C21 H27 N3 O8 S2 RESIDUE N2A 79 CONECT C1 3 C2 C6 CL24 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N15 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N13 3 C4 C14 C22 CONECT C14 3 N13 N15 O58 CONECT N15 3 C3 C14 C20 CONECT C20 4 N15 C26 C30 H20 CONECT C22 4 N13 H22 H22A H22B CONECT CL24 1 C1 CONECT C26 4 C20 C27 H26 H26A CONECT C27 4 C26 N28 H27 H27A CONECT N28 3 C27 C29 C37 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 C20 C29 H30 H30A CONECT C37 4 N28 C39 H37 H37A CONECT C39 4 C37 C41 H39 H39A CONECT C41 4 C39 N43 H41 H41A CONECT N43 3 C41 C45 C49 CONECT C45 3 N43 C46 O56 CONECT C46 3 C45 C47 C60 CONECT C47 3 C46 N48 H47 CONECT N48 2 C47 C49 CONECT C49 3 N43 N48 H49 CONECT O56 1 C45 CONECT O58 1 C14 CONECT C60 3 C46 C62 C66 CONECT C62 3 C60 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 CL73 CONECT C65 3 C64 C66 C75 CONECT C66 3 C60 C65 H66 CONECT CL73 1 C64 CONECT C75 4 C65 N77 H75 H75A CONECT N77 3 C75 C79 HN77 CONECT C79 3 N77 O81 C83 CONECT O81 1 C79 CONECT C83 3 C79 C85 C89 CONECT C85 3 C83 C86 H85 CONECT C86 3 C85 C87 H86 CONECT C87 3 C86 C88 F96 CONECT C88 3 C87 C89 H88 CONECT C89 3 C83 C88 H89 CONECT F96 1 C87 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H66 1 C66 CONECT H75 1 C75 CONECT H75A 1 C75 CONECT HN77 1 N77 CONECT H85 1 C85 CONECT H86 1 C86 CONECT H88 1 C88 CONECT H89 1 C89 END HET N2A 79 HETNAM N2A N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dih HETNAM 2 N2A ydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo- HETNAM 3 N2A 1,6-dihydropyrimidin-5-yl)benzyl]-4-fluorobenzamide FORMUL N2A C34 H33 Cl2 F1 N6 O3 RESIDUE N2B 18 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET N2B 18 HETNAM N2B ETHYLBENZENE FORMUL N2B C8 H10 RESIDUE N2C 20 CONECT N 3 CA CN H CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG HD1 HD2 HD3 CONECT CN 4 N HN1 HN2 HN3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HXT 1 OXT END HET N2C 20 HETNAM N2C N,S-DIMETHYLCYSTEINE FORMUL N2C C5 H11 N1 O2 S1 RESIDUE N2D 79 CONECT C1 3 C2 CL2 C6 CONECT C2 3 C1 C3 H2 CONECT CL2 1 C1 CONECT C3 3 C2 C4 N15 CONECT CL3 1 C62 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N13 3 C4 C14 C22 CONECT C14 3 N13 N15 O24 CONECT N15 3 C3 C14 C26 CONECT C22 4 N13 H22 H22A H22B CONECT O24 1 C14 CONECT C26 4 N15 C28 C32 H26 CONECT C28 4 C26 C29 H28 H28A CONECT C29 4 C28 N30 H29 H29A CONECT N30 3 C29 C31 C39 CONECT C31 4 N30 C32 H31 H31A CONECT C32 4 C26 C31 H32 H32A CONECT C39 4 N30 C41 H39 H39A CONECT C41 4 C39 C43 H41 H41A CONECT C43 4 C41 N45 H43 H43A CONECT N45 3 C43 N47 C51 CONECT N47 2 N45 C48 CONECT C48 3 N47 C49 C58 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 N45 C50 O71 CONECT C58 3 C48 C60 C64 CONECT C60 3 C58 C61 H60 CONECT C61 3 C60 C62 H61 CONECT C62 3 CL3 C61 C63 CONECT C63 3 C62 C64 C75 CONECT C64 3 C58 C63 H64 CONECT O71 1 C51 CONECT C75 4 C63 N77 H75 H75A CONECT N77 3 C75 C79 HN77 CONECT C79 3 N77 C81 O94 CONECT C81 3 C79 C83 C87 CONECT C83 3 C81 C84 H83 CONECT C84 3 C83 C85 H84 CONECT C85 3 C84 C86 H85 CONECT C86 3 C85 C87 H86 CONECT C87 3 C81 C86 H87 CONECT O94 1 C79 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H60 1 C60 CONECT H61 1 C61 CONECT H64 1 C64 CONECT H75 1 C75 CONECT H75A 1 C75 CONECT HN77 1 N77 CONECT H83 1 C83 CONECT H84 1 C84 CONECT H85 1 C85 CONECT H86 1 C86 CONECT H87 1 C87 END HET N2D 79 HETNAM N2D N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dih HETNAM 2 N2D ydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo- HETNAM 3 N2D 1,6-dihydropyridazin-3-yl)benzyl]benzamide FORMUL N2D C34 H34 Cl2 N6 O3 RESIDUE N2G 56 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P CAN CONECT CAZ 3 CAK CAY CAV CONECT CAK 3 CAZ CAF HAK CONECT CAF 3 CAK CAE HAF CONECT CAE 3 CAF CAI HAE CONECT CAI 3 CAE CAY HAI CONECT CAY 3 CAZ CAI CAJ CONECT CAJ 3 CAY CAG HAJ CONECT CAG 3 CAJ CAH HAG CONECT CAH 3 CAG CAV HAH CONECT CAV 3 CAZ CAH CAM CONECT CAM 4 CAV N2 HAM1 HAM2 CONECT N2 3 CAM C2 H2 CONECT C2 3 N2 N1 N3 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CBE CONECT CBE 4 N9 OAU CAO HBE CONECT OAU 2 CBE CBD CONECT CAO 4 CBE CBC HAO1 HAO2 CONECT CBC 4 CAO CBD O3' HBC CONECT CBD 4 OAU CBC CAN HBD CONECT CAN 4 O5' CBD HAN1 HAN2 CONECT O3' 2 CBC H3' CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT H2 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT HBE 1 CBE CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HBD 1 CBD CONECT HBC 1 CBC CONECT H3' 1 O3' END HET N2G 56 HETNAM N2G 2'-deoxy-N-(naphthalen-1-ylmethyl)guanosine 5'-(dihydro HETNAM 2 N2G gen phosphate) FORMUL N2G C21 H22 N5 O7 P1 RESIDUE N2I 21 CONECT C1B 3 N1B H1 H2 CONECT N1B 2 C1B C2 CONECT C2 3 N1B C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C8A C5 CONECT C8A 3 C4A C1 C8 CONECT C1 3 C2 C8A H5 CONECT C5 3 C4A C6 H6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 C8A C7 H9 CONECT H1 1 C1B CONECT H2 1 C1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C1 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C8 END HET N2I 21 HETNAM N2I N-(naphthalen-2-yl)methanimine FORMUL N2I C11 H9 N1 RESIDUE N2M 24 CONECT S 4 O1S O2S O3S C2 CONECT O1S 2 S H1S CONECT O2S 1 S CONECT O3S 1 S CONECT C1 3 C2 C9 H1 CONECT C2 3 S C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT N 3 C5 HN1 HN2 CONECT H1S 1 O1S CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N CONECT HN2 1 N END HET N2M 24 HETNAM N2M 5-AMINO-NAPHTALENE-2-MONOSULFONATE FORMUL N2M C10 H9 N1 O3 S1 RESIDUE N2O 3 CONECT O3 1 N2 CONECT N2 2 O3 N1 CONECT N1 1 N2 END HET N2O 3 HETSYN N2O NITROGEN OXIDE HETNAM N2O NITROUS OXIDE FORMUL N2O N2 O1 RESIDUE N2P 21 CONECT C1 4 C2 NE2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT NE2 3 C1 HE21 HE22 CONECT C5 4 C4 N1 H5C1 H5C2 CONECT N1 3 C5 H1N1 H1N2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H1N1 1 N1 CONECT H1N2 1 N1 END HET N2P 21 HETNAM N2P PENTANE-1,5-DIAMINE FORMUL N2P C5 H14 N2 RESIDUE N2T 54 CONECT C1 3 C2 C6 F41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 F40 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 C14 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C8 CONECT C13 4 N12 C14 C17 H13 CONECT C14 3 C10 C13 H14 CONECT C17 3 C13 C19 C23 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C8 3 N12 N1 O2 CONECT N1 3 C8 C35 C26 CONECT C35 4 N1 C15 C12 H35 CONECT F40 1 C4 CONECT F41 1 C1 CONECT O2 1 C8 CONECT C15 4 C35 C9 H151 H152 CONECT C26 4 N1 H261 H262 H263 CONECT C12 4 C35 C16 H121 H122 CONECT C9 4 C15 N2 H91 H92 CONECT C16 4 C12 N2 H161 H162 CONECT N2 3 C9 C16 HN2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H35 1 C35 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN2 1 N2 END HET N2T 54 HETNAM N2T (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERID HETNAM 2 N2T IN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE FORMUL N2T C23 H25 F2 N3 O1 RESIDUE N2Y 25 CONECT N2 2 C1 H1 CONECT N3 3 C1 C3 C9 CONECT C1 3 N2 N3 N4 CONECT N4 3 C1 C2 H2 CONECT C2 4 N4 C3 H3 H10 CONECT C3 4 N3 C2 H4 H11 CONECT C4 3 CL1 N6 C8 CONECT CL1 1 C4 CONECT N6 2 C4 C5 CONECT C5 3 N6 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H6 CONECT C8 3 C4 C7 H7 CONECT C9 4 N3 C6 H8 H9 CONECT H1 1 N2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H2 1 N4 CONECT H10 1 C2 CONECT H11 1 C3 END HET N2Y 25 HETNAM N2Y (2Z)-1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-imi HETNAM 2 N2Y ne FORMUL N2Y C9 H11 Cl1 N4 RESIDUE N30 65 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 HO62 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C53 4 C43 N53 H531 H532 CONECT N53 3 C53 HN1 HN2 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HN1 1 N53 CONECT HN2 1 N53 END HET N30 65 HETNAM N30 (1R,2R,3S,4R,6S)-4,6-DIAMINO-2-[(5-AMINO-5-DEOXY-BETA-D HETNAM 2 N30 -RIBOFURANOSYL)OXY]-3-HYDROXYCYCLOHEXYL 2-AMINO-2-DEOXY HETNAM 3 N30 -ALPHA-D-GLUCOPYRANOSIDE FORMUL N30 C17 H34 N4 O10 RESIDUE N32 58 CONECT C1 4 C10 C15 C29 H1 CONECT O19 1 C5 CONECT O20 1 C11 CONECT N28 3 C11 C24 H2 CONECT C11 3 O20 N28 C2 CONECT C2 4 C11 C3 H3 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 4 C3 C5 C9 C18 CONECT C5 3 O19 C4 C6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 C8 H8 CONECT C8 4 C7 C9 C14 C28 CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 C1 C9 H10 H11 CONECT C14 4 C8 C15 H12 H13 CONECT C15 3 C1 C14 C17 CONECT C17 3 C15 H14 H15 CONECT C18 4 C4 H16 H17 H18 CONECT C28 4 C8 C29 H19 H20 CONECT C29 4 C1 C28 H21 H22 CONECT O30 2 C25 H23 CONECT O31 2 C23 H24 CONECT O32 2 C21 H25 CONECT O33 1 C21 CONECT C21 3 O32 O33 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 O31 C22 C24 CONECT C24 3 N28 C23 C25 CONECT C25 3 O30 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H1 1 C1 CONECT H2 1 N28 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 O30 CONECT H24 1 O31 CONECT H25 1 O32 CONECT H26 1 C26 CONECT H27 1 C27 END HET N32 58 HETSYN N32 Platencin HETNAM N32 2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methyli HETNAM 2 N32 dene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphtha HETNAM 3 N32 len-8-yl]propanoyl}amino)benzoic acid FORMUL N32 C24 H27 N1 O6 RESIDUE N33 73 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 H211 H212 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 C77 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 HO52 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 HO62 CONECT C13 4 O13 C23 O53 H13 CONECT O13 2 C13 HO13 CONECT C23 4 C13 N23 C33 H23 CONECT N23 3 C23 H231 H232 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 C77 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 HO43 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT C77 4 O31 O33 H771 H772 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H31 1 C31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT HO52 1 O52 CONECT H62 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H23 1 C23 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 CONECT H771 1 C77 CONECT H772 1 C77 END HET N33 73 HETNAM N33 (2S,3R,4R,5S,6R)-3-AMINO-4-({[(2S,3R,4R,5S,6R)-3-AMINO- HETNAM 2 N33 2-{[(1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXY HETNAM 3 N33 L]OXY}-5-HYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-4 HETNAM 4 N33 -YL]OXY}METHOXY)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2 HETNAM 5 N33 ,5-DIOL FORMUL N33 C19 H38 N4 O12 RESIDUE N34 63 CONECT C4 3 C6 N22 C1 CONECT C5 3 N26 C2 C3 CONECT C6 3 C4 C3 S33 CONECT C7 3 C8 C10 C9 CONECT C8 3 C7 C14 O32 CONECT C10 3 C7 O27 N24 CONECT C13 4 N25 C11 H13 H13A CONECT C15 4 C21 H15 H15A H15B CONECT C17 4 C21 H17 H17A H17B CONECT C20 4 N24 C19 H20 H20A CONECT C21 4 C15 C17 C19 C16 CONECT O31 1 S34 CONECT S34 4 O31 O30 C18 N26 CONECT O30 1 S34 CONECT C18 4 S34 H18 H18A H18B CONECT N26 3 C5 S34 HN26 CONECT C2 3 C5 C1 H2 CONECT C3 3 C5 C6 H3 CONECT S33 4 C6 O28 O29 N23 CONECT O28 1 S33 CONECT O29 1 S33 CONECT N23 3 S33 C9 HN23 CONECT C9 3 C7 N23 N22 CONECT N22 2 C4 C9 CONECT C1 3 C4 C2 H1 CONECT O27 1 C10 CONECT N24 3 C10 C20 N25 CONECT N25 3 C13 N24 C14 CONECT C11 4 C13 C12 H11 H11A CONECT C14 4 C8 N25 C12 H14 CONECT C12 4 C11 C14 H12 H12A CONECT O32 2 C8 HO32 CONECT C19 4 C20 C21 H19 H19A CONECT C16 4 C21 H16 H16A H16B CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN26 1 N26 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN23 1 N23 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HO32 1 O32 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET N34 63 HETSYN N34 N-{3-[(4aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-1,2,4 HETSYN 2 N34 a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-diox HETSYN 3 N34 ido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide HETNAM N34 N-{3-[1-(3,3-Dimethyl-butyl)-4-hydroxy-2-oxo-1,2,4a,5,6 HETNAM 2 N34 ,7-hexahydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1, HETNAM 3 N34 2-dihydro-1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methane HETNAM 4 N34 sulfonamide FORMUL N34 C21 H29 N5 O6 S2 RESIDUE N35 63 CONECT C4 3 C6 N22 C1 CONECT C5 3 N27 C2 C3 CONECT C6 3 C4 C3 S34 CONECT C7 3 C8 C9 C11 CONECT C8 3 C7 C10 O33 CONECT C10 3 C8 N23 N25 CONECT C13 4 C15 C12 H13 H13A CONECT C15 4 C13 N25 H15 H15A CONECT C17 4 C21 H17 H17A H17B CONECT C20 4 N26 C19 H20 H20A CONECT C21 4 C17 C19 C16 H21 CONECT O32 1 S35 CONECT S35 4 O32 O31 C18 N27 CONECT O31 1 S35 CONECT C18 4 S35 H18 H18A H18B CONECT N27 3 C5 S35 HN27 CONECT C2 3 C5 C1 H2 CONECT C3 3 C5 C6 H3 CONECT S34 4 C6 O29 O30 N24 CONECT O29 1 S34 CONECT O30 1 S34 CONECT N24 3 S34 C9 HN24 CONECT C9 3 C7 N24 N22 CONECT N22 2 C4 C9 CONECT C1 3 C4 C2 H1 CONECT C11 3 C7 O28 N26 CONECT O28 1 C11 CONECT N26 3 C20 C11 N23 CONECT C19 4 C20 C21 H19 H19A CONECT C16 4 C21 H16 H16A H16B CONECT N23 2 C10 N26 CONECT O33 2 C8 HO33 CONECT N25 3 C10 C15 C14 CONECT C14 4 N25 C12 H14 H14A CONECT C12 4 C13 C14 H12 H12A CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN27 1 N27 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN24 1 N24 CONECT H1 1 C1 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HO33 1 O33 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 END HET N35 63 HETSYN N35 N-{3-[5-Hydroxy-2-(3-methyl-butyl)-3-oxo-6-pyrrolidin-1 HETSYN 2 N35 -yl-2,3-dihydro-pyridazin-4-yl]-1,1-dioxo-1,2-dihydro-1 HETSYN 3 N35 lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide HETNAM N35 N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1- HETNAM 2 N35 yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benz HETNAM 3 N35 othiadiazin-7-yl}methanesulfonamide FORMUL N35 C21 H28 N6 O6 S2 RESIDUE N3A 59 CONECT C1 4 C10 C15 C29 H1 CONECT O19 1 C5 CONECT O20 1 C11 CONECT N28 3 C11 C24 HN28 CONECT C11 3 O20 N28 C2 CONECT C2 4 C11 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C9 C18 CONECT C5 3 O19 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 C14 C28 CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 C1 C9 H10 H10A CONECT C14 4 C8 C15 H14 H14A CONECT C15 3 C1 C14 C17 CONECT C17 3 C15 H17 H17A CONECT C18 4 C4 H18 H18A H18B CONECT C28 4 C8 C29 O34 H28 CONECT C29 4 C1 C28 H29 H29A CONECT O30 2 C25 HO30 CONECT O31 2 C23 HO31 CONECT O32 2 C21 HO32 CONECT O33 1 C21 CONECT C21 3 O32 O33 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 O31 C22 C24 CONECT C24 3 N28 C23 C25 CONECT C25 3 O30 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT O34 2 C28 HO34 CONECT H1 1 C1 CONECT HN28 1 N28 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HO30 1 O30 CONECT HO31 1 O31 CONECT HO32 1 O32 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO34 1 O34 END HET N3A 59 HETSYN N3A Platencin A1 HETNAM N3A 2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-met HETNAM 2 N3A hyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a- HETNAM 3 N3A ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid FORMUL N3A C24 H27 N1 O7 RESIDUE N3B 60 CONECT C1 3 C2 C6 HA1 CONECT C2 3 C1 C3 F7 CONECT C3 3 C2 C4 HA2 CONECT C4 3 C3 C5 HB1 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 HB2 CONECT F7 1 C2 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 HC1 CONECT C10 3 C9 C11 HD1 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 HD2 CONECT C13 3 C8 C12 HC2 CONECT C14 3 C11 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 S17 H47 CONECT S17 4 N16 C18 O24 O25 CONECT C18 3 S17 C19 C23 CONECT C19 3 C18 C20 HG CONECT C20 3 C19 C21 N26 CONECT C21 3 C20 C22 N29 CONECT C22 3 C21 C23 HF CONECT C23 3 C18 C22 HE CONECT O24 1 S17 CONECT O25 1 S17 CONECT N26 3 C20 O27 O28 CONECT O27 1 N26 CONECT O28 1 N26 CONECT N29 3 C21 C30 H51 CONECT C30 4 N29 C31 HH1 HH2 CONECT C31 4 C30 S32 HI1 HI2 CONECT S32 2 C31 C33 CONECT C33 3 S32 C34 C38 CONECT C34 3 C33 C35 HJ1 CONECT C35 3 C34 C36 HK1 CONECT C36 3 C35 C37 HL CONECT C37 3 C36 C38 HK2 CONECT C38 3 C33 C37 HJ2 CONECT HA1 1 C1 CONECT HA2 1 C3 CONECT HB1 1 C4 CONECT HB2 1 C6 CONECT HC1 1 C9 CONECT HD1 1 C10 CONECT HD2 1 C12 CONECT HC2 1 C13 CONECT H47 1 N16 CONECT HG 1 C19 CONECT HF 1 C22 CONECT HE 1 C23 CONECT H51 1 N29 CONECT HH1 1 C30 CONECT HH2 1 C30 CONECT HI1 1 C31 CONECT HI2 1 C31 CONECT HJ1 1 C34 CONECT HK1 1 C35 CONECT HL 1 C36 CONECT HK2 1 C37 CONECT HJ2 1 C38 END HET N3B 60 HETNAM N3B N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITRO-4-{[ HETNAM 2 N3B 2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE FORMUL N3B C27 H22 F1 N3 O5 S2 RESIDUE N3C 101 CONECT O34 1 N33 CONECT N33 3 O34 O33 C33 CONECT O33 1 N33 CONECT C33 3 N33 C32 C34 CONECT C32 3 C33 N35 C31 CONECT N35 3 C32 C36 HN35 CONECT C36 4 N35 C41 C37 H36 CONECT C41 4 C36 S42 H411 H412 CONECT S42 2 C41 C43 CONECT C43 3 S42 C48 C44 CONECT C48 3 C43 C47 H48 CONECT C47 3 C48 C46 H47 CONECT C46 3 C47 C45 H46 CONECT C45 3 C46 C44 H45 CONECT C44 3 C43 C45 H44 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 N39 H381 H382 CONECT N39 3 C38 C40 C39 CONECT C40 4 N39 H401 H402 H403 CONECT C39 4 N39 H391 H392 H393 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C34 3 C33 C29 H34 CONECT C29 3 C30 C34 S28 CONECT S28 4 C29 O28 O29 N27 CONECT O28 1 S28 CONECT O29 1 S28 CONECT N27 3 S28 C26 HN27 CONECT C26 3 N27 O26 C23 CONECT O26 1 C26 CONECT C23 3 C26 C22 C24 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C20 H25 CONECT C20 3 C21 C25 N17 CONECT N17 3 C20 C16 C18 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C16 N14 H151 H152 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 N14 H191 H192 CONECT N14 3 C15 C19 C13 CONECT C13 4 N14 C12 H131 H132 CONECT C12 3 C13 C11 C7 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C12 C8 C4 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 CL1 CONECT CL1 1 C1 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H34 1 C34 CONECT HN27 1 N27 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 END HET N3C 101 HETSYN N3C ABT-737 HETNAM N3C 4-{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-YL}-N- HETNAM 2 N3C {[4-({(1R)-3-(DIMETHYLAMINO)-1-[(PHENYLTHIO)METHYL]PROP HETNAM 3 N3C YL}AMINO)-3-NITROPHENYL]SULFONYL}BENZAMIDE FORMUL N3C C42 H45 Cl1 N6 O5 S2 RESIDUE N3D 18 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 H6 H6A H6B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET N3D 18 HETNAM N3D N-methylpropane-1,3-diamine FORMUL N3D C4 H12 N2 RESIDUE N3E 46 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' N7 H3' CONECT N7 3 C3' C13 C8 CONECT C13 4 N7 C12 H131 H132 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C13 C10 H121 H122 CONECT C11 3 C10 O13 O12 CONECT O13 2 C11 H13 CONECT O12 1 C11 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H131 1 C13 CONECT H132 1 C13 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 O13 END HET N3E 46 HETSYN N3E 3-N-PIPERIDINE-4-CARBOXYL-3-DEOXY-ARA-URIDINE HETNAM N3E 1-[3-(4-CARBOXYPIPERIDIN-1-YL)-3-DEOXY-BETA-D-ARABINOFU HETNAM 2 N3E RANOSYL]PYRIMIDINE-2,4(1H,3H)-DIONE FORMUL N3E C15 H21 N3 O7 RESIDUE N3F 38 CONECT NAA 3 CAR HNAA HNAB CONECT OAB 1 CAQ CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAI HAD CONECT CAE 3 CAC CAJ HAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAF CAR HAH CONECT CAI 3 CAD CAT HAI CONECT CAJ 3 CAE CAT HAJ CONECT CAK 3 CAN CAS HAK CONECT CAL 3 CAO CAS HAL CONECT CAM 3 CAG CAV HAM CONECT CAN 3 CAK CAU HAN CONECT CAO 3 CAL CAU HAO CONECT NAP 3 CAS CAV HNAP CONECT CAQ 3 OAB CAT CAU CONECT CAR 3 NAA CAH CAV CONECT CAS 3 CAK CAL NAP CONECT CAT 3 CAI CAJ CAQ CONECT CAU 3 CAN CAO CAQ CONECT CAV 3 CAM NAP CAR CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAP 1 NAP END HET N3F 38 HETNAM N3F {4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone FORMUL N3F C19 H16 N2 O1 RESIDUE N3H 58 CONECT C4 3 C10 C1 H4 CONECT C5 3 C8 C9 H5 CONECT C6 3 S33 C1 H6 CONECT C7 3 C9 N22 C2 CONECT C8 3 C5 N26 C3 CONECT C10 3 C4 C11 S33 CONECT C13 3 C12 O32 C11 CONECT C15 3 C12 O27 N25 CONECT C17 4 C21 H17 H17A H17B CONECT C20 4 N25 C19 H20 H20A CONECT C21 4 C17 C19 C16 H21 CONECT O31 1 S35 CONECT S35 4 O31 O30 C18 N26 CONECT O30 1 S35 CONECT C18 4 S35 H18 H18A H18B CONECT N26 3 C8 S35 HN26 CONECT C3 3 C8 C2 H3 CONECT C9 3 C5 C7 S34 CONECT S34 4 C9 O28 O29 N24 CONECT O28 1 S34 CONECT O29 1 S34 CONECT N24 3 S34 C14 HN24 CONECT C14 3 N24 N22 C12 CONECT N22 2 C7 C14 CONECT C2 3 C7 C3 H2 CONECT C12 3 C13 C15 C14 CONECT O32 2 C13 HO32 CONECT O27 1 C15 CONECT N25 3 C15 C20 N23 CONECT C19 4 C20 C21 H19 H19A CONECT C16 4 C21 H16 H16A H16B CONECT N23 2 N25 C11 CONECT C11 3 C10 C13 N23 CONECT S33 2 C6 C10 CONECT C1 3 C4 C6 H1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN26 1 N26 CONECT H3 1 C3 CONECT HN24 1 N24 CONECT H2 1 C2 CONECT HO32 1 O32 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H1 1 C1 END HET N3H 58 HETSYN N3H N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl HETSYN 2 N3H -2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-benzothi HETSYN 3 N3H adiazin-7-yl}methanesulfonamide HETNAM N3H N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl HETNAM 2 N3H -2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzot HETNAM 3 N3H hiadiazin-7-yl}methanesulfonamide FORMUL N3H C21 H23 N5 O6 S3 RESIDUE N3M 21 CONECT CAA 4 CAI HAA HAAA HAAB CONECT NAB 3 CAJ HNAB HNAA CONECT OAC 1 CAI CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAJ HAE CONECT CAF 3 CAD CAK HAF CONECT CAG 3 CAJ CAK HAG CONECT NAH 3 CAI CAK HNAH CONECT CAI 3 CAA OAC NAH CONECT CAJ 3 NAB CAE CAG CONECT CAK 3 CAF CAG NAH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HNAH 1 NAH END HET N3M 21 HETNAM N3M N-(3-aminophenyl)acetamide FORMUL N3M C8 H10 N2 O1 RESIDUE N3P 38 CONECT CAF 3 CAG CAL HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAJ CAS HAH CONECT CAI 3 CAK CAS HAI CONECT CAJ 3 CAH CAT HAJ CONECT CAK 3 CAI CAT HAK CONECT CAL 3 CAF CAW HAL CONECT CAM 3 CAG CAX HAM CONECT CAN 3 CAU CAW HAN CONECT CAO 3 CAV CAX HAO CONECT CAR 3 CAV NAP OAA CONECT CAS 3 CAH CAI CLA CONECT CAT 3 CAJ CAK NAP CONECT CAU 3 CAN CAV OAQ CONECT CAV 3 CAO CAR CAU CONECT CAW 3 CAL CAN CAX CONECT CAX 3 CAM CAO CAW CONECT NAP 3 CAR CAT HNAP CONECT OAA 1 CAR CONECT OAB 1 PAY CONECT OAC 2 PAY HOAC CONECT OAD 2 PAY HOAD CONECT OAQ 2 CAU PAY CONECT CLA 1 CAS CONECT PAY 4 OAB OAC OAD OAQ CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAP 1 NAP CONECT HOAC 1 OAC CONECT HOAD 1 OAD END HET N3P 38 HETNAM N3P N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOX HETNAM 2 N3P AMIDE FORMUL N3P C17 H13 Cl1 N1 O5 P1 RESIDUE N3T 45 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 C3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' N4' C5' CONECT N4' 3 C4' HN41 HN42 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3B 2 PB HOB3 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3' 1 C3' CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H2 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HOA2 1 O2A CONECT HOB3 1 O3B END HET N3T 45 HETNAM N3T 3'-DEAZO-THIAMIN DIPHOSPHATE FORMUL N3T C13 H19 N3 O7 P2 S1 RESIDUE N41 49 CONECT C2 3 N1 N3 N2 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N25 3 C23 H251 H252 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT N9 3 C4 C8 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT C23 3 C20 N25 O24 CONECT C8 3 N7 N9 H8 CONECT O24 1 C23 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H9 1 N9 CONECT H2 1 N2 CONECT H18 1 C18 CONECT H8 1 C8 END HET N41 49 HETNAM N41 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE FORMUL N41 C19 H22 N6 O2 RESIDUE N44 59 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C2 C9 H5 CONECT C6 3 C2 C12 H6 CONECT C7 3 C3 C14 H7 CONECT C8 3 C4 C14 H8 CONECT C9 3 C5 C15 H9 CONECT C10 3 C11 C16 H10 CONECT C11 3 C10 C17 H11 CONECT C12 3 C6 C15 C21 CONECT C13 3 C16 C18 C22 CONECT C14 3 C7 C8 C24 CONECT C15 3 C9 C12 C25 CONECT C16 3 C10 C13 C26 CONECT C17 3 C11 C18 O33 CONECT C18 3 C13 C17 O34 CONECT C19 3 C20 H19 H19A CONECT C20 3 C19 C27 H20 CONECT C21 3 C12 N28 O31 CONECT C22 3 C13 O30 O32 CONECT C23 4 O33 O34 H23 H23A CONECT C24 4 C14 N28 H24 H24A CONECT C25 4 C15 N29 H25 H25A CONECT C26 4 C16 N29 H26 H26A CONECT C27 4 C20 N29 H27 H27A CONECT N28 3 C21 C24 HN28 CONECT N29 3 C25 C26 C27 CONECT O30 1 C22 CONECT O31 1 C21 CONECT O32 1 C22 CONECT O33 2 C17 C23 CONECT O34 2 C18 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 END HET N44 59 HETNAM N44 5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}me HETNAM 2 N44 thyl)-1,3-benzodioxole-4-carboxylate FORMUL N44 C27 H25 N2 O5 1- RESIDUE N4A 64 CONECT O4 1 S1 CONECT S1 4 O4 O3 C18 N2 CONECT O3 1 S1 CONECT C18 3 S1 C23 C19 CONECT C23 3 C18 C22 H1 CONECT C22 3 C23 C21 H2 CONECT C21 3 C22 C27 C20 CONECT C27 3 C21 C26 H3 CONECT C26 3 C27 C25 H4 CONECT C25 3 C26 C24 H5 CONECT C24 3 C25 C20 H6 CONECT C20 3 C21 C24 C19 CONECT C19 3 C18 C20 H7 CONECT N2 3 S1 C1 H8 CONECT C1 3 N2 C2 C5 CONECT C2 3 C1 O1 N1 CONECT O1 2 C2 C7 CONECT C7 3 O1 C12 C8 CONECT C12 3 C7 C11 H9 CONECT C11 3 C12 C10 H10 CONECT C10 3 C11 C28 C9 CONECT C28 3 C10 N4 N3 CONECT N4 3 C28 H11 H12 CONECT N3 2 C28 H13 CONECT C9 3 C10 C8 H14 CONECT C8 3 C7 C9 H15 CONECT C5 3 C1 C4 H16 CONECT C4 3 C5 C3 H17 CONECT C3 3 C4 N1 O2 CONECT N1 2 C2 C3 CONECT O2 2 C3 C6 CONECT C6 3 O2 C17 C13 CONECT C17 3 C6 C16 H18 CONECT C16 3 C17 C15 H19 CONECT C15 3 C16 C29 C14 CONECT C29 3 C15 N6 N5 CONECT N6 2 C29 H20 CONECT N5 3 C29 H21 H22 CONECT C14 3 C15 C13 H23 CONECT C13 3 C6 C14 H24 CONECT H1 1 C23 CONECT H2 1 C22 CONECT H3 1 C27 CONECT H4 1 C26 CONECT H5 1 C25 CONECT H6 1 C24 CONECT H7 1 C19 CONECT H8 1 N2 CONECT H9 1 C12 CONECT H10 1 C11 CONECT H11 1 N4 CONECT H12 1 N4 CONECT H13 1 N3 CONECT H14 1 C9 CONECT H15 1 C8 CONECT H16 1 C5 CONECT H17 1 C4 CONECT H18 1 C17 CONECT H19 1 C16 CONECT H20 1 N6 CONECT H21 1 N5 CONECT H22 1 N5 CONECT H23 1 C14 CONECT H24 1 C13 END HET N4A 64 HETNAM N4A 4,4'-[{3-[(naphthalen-2-ylsulfonyl)amino]pyridine-2,6-d HETNAM 2 N4A iyl}bis(oxy)]dibenzenecarboximidamide FORMUL N4A C29 H24 N6 O4 S1 RESIDUE N4B 24 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' H4'1 H4'2 H4'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET N4B 24 HETNAM N4B N-BUTYLBENZENE FORMUL N4B C10 H14 RESIDUE N4C 65 CONECT O3 1 C8 CONECT C8 3 O3 N2 C5 CONECT N2 3 C8 C9 H1 CONECT C9 4 N2 C14 C10 H2 CONECT C14 4 C9 C13 H3 H4 CONECT C13 4 C14 C12 H5 H6 CONECT C12 4 C13 N3 C11 H7 CONECT N3 3 C12 H8 H9 CONECT C11 4 C12 C10 H11 H12 CONECT C10 4 C9 C11 H13 H14 CONECT C5 3 C8 C1 C4 CONECT C1 3 C5 C2 H15 CONECT C4 3 C5 C3 H16 CONECT C3 3 C4 O2 N1 CONECT O2 2 C3 C6 CONECT C6 3 O2 C24 C20 CONECT C24 3 C6 C23 H17 CONECT C23 3 C24 C22 H18 CONECT C22 3 C23 C26 C21 CONECT C26 3 C22 N7 N6 CONECT N7 3 C26 H19 H20 CONECT N6 2 C26 H21 CONECT C21 3 C22 C20 H22 CONECT C20 3 C6 C21 H23 CONECT N1 2 C3 C2 CONECT C2 3 C1 N1 O1 CONECT O1 2 C2 C7 CONECT C7 3 O1 C19 C15 CONECT C19 3 C7 C18 H24 CONECT C18 3 C19 C17 H25 CONECT C17 3 C18 C25 C16 CONECT C25 3 C17 N5 N4 CONECT N5 2 C25 H26 CONECT N4 3 C25 H27 H28 CONECT C16 3 C17 C15 H29 CONECT C15 3 C7 C16 H30 CONECT H1 1 N2 CONECT H2 1 C9 CONECT H3 1 C14 CONECT H4 1 C14 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C12 CONECT H8 1 N3 CONECT H9 1 N3 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C1 CONECT H16 1 C4 CONECT H17 1 C24 CONECT H18 1 C23 CONECT H19 1 N7 CONECT H20 1 N7 CONECT H21 1 N6 CONECT H22 1 C21 CONECT H23 1 C20 CONECT H24 1 C19 CONECT H25 1 C18 CONECT H26 1 N5 CONECT H27 1 N4 CONECT H28 1 N4 CONECT H29 1 C16 CONECT H30 1 C15 END HET N4C 65 HETNAM N4C N-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphen HETNAM 2 N4C oxy)pyridine-4-carboxamide FORMUL N4C C26 H29 N7 O3 RESIDUE N4D 45 CONECT C13 3 C15 C19 C5 CONECT C18 3 C12 N26 O27 CONECT C17 3 C11 N23 N25 CONECT C16 3 C11 N22 N24 CONECT C15 3 C13 C8 N25 CONECT C19 4 C13 H19 H19A H19B CONECT C20 4 N26 H20 H20A H20B CONECT C11 3 C17 C16 C9 CONECT C12 3 C18 C4 C8 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C12 C5 H4 CONECT C5 3 C13 C4 H5 CONECT C6 3 C2 C14 H6 CONECT C7 3 C3 C14 H7 CONECT C8 3 C15 C12 H8 CONECT C9 3 C11 N21 H9 CONECT C10 3 N22 N23 H10 CONECT C14 3 C6 C7 N24 CONECT N21 2 C9 N24 CONECT N22 2 C16 C10 CONECT N23 2 C17 C10 CONECT N24 3 C16 C14 N21 CONECT N25 3 C17 C15 HN25 CONECT N26 3 C18 C20 HN26 CONECT O27 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN25 1 N25 CONECT HN26 1 N26 END HET N4D 45 HETNAM N4D N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4 HETNAM 2 N4D -yl)amino]benzamide FORMUL N4D C20 H18 N6 O1 RESIDUE N4E 26 CONECT O 1 C CONECT C 3 O CM N CONECT CM 4 C HM HMA HMB CONECT N 3 C C1 HN CONECT C1 3 N C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 O4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT O4 2 C4 C12 CONECT C12 4 O4 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM CONECT HN 1 N CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET N4E 26 HETSYN N4E phenacetin HETNAM N4E N-(4-ethoxyphenyl)acetamide FORMUL N4E C10 H13 N1 O2 RESIDUE N4I 65 CONECT C1 4 C2 C5 N6 H1 CONECT C2 4 C1 C3 N21 H2 CONECT C3 4 C2 N4 H3 H3A CONECT C4 3 C26 C32 C34 CONECT N4 3 C3 C5 HN4 CONECT C5 4 C1 N4 H5 H5A CONECT C6 3 C8 C9 H6 CONECT N6 3 C1 C7 HN6 CONECT C7 4 N6 C8 H7 H7A CONECT C8 3 C6 C7 C13 CONECT C9 3 C6 O10 C11 CONECT O10 2 C9 HO10 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C15 C23 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C24 CONECT C17 4 C16 F18 F19 F20 CONECT F18 1 C17 CONECT F19 1 C17 CONECT F20 1 C17 CONECT N21 3 C2 C22 S27 CONECT C22 4 N21 C23 H22 H22A CONECT C23 3 C14 C22 C25 CONECT C24 3 C16 C25 H24 CONECT C25 3 C23 C24 H25 CONECT C26 3 C4 N28 O33 CONECT S27 4 N21 O28 O29 C30 CONECT N28 3 C26 HN28 HN2A CONECT O28 1 S27 CONECT O29 1 S27 CONECT C30 3 S27 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C4 C31 H32 CONECT O33 1 C26 CONECT C34 3 C4 C35 H34 CONECT C35 3 C30 C34 H35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 END HET N4I 65 HETNAM N4I 4-({(3S,4S)-4-[(3-hydroxybenzyl)amino]pyrrolidin-3-yl}[ HETNAM 2 N4I 4-(trifluoromethyl)benzyl]sulfamoyl)benzamide FORMUL N4I C26 H27 F3 N4 O4 S1 RESIDUE N4M 98 CONECT N2 3 C6 C3 H44 CONECT C6 3 N2 C7 C9 CONECT C7 3 C6 N4 N3 CONECT N4 3 C7 C8 H45 CONECT C8 3 N4 N6 N5 CONECT N6 3 C8 H1 H2 CONECT N5 2 C8 C9 CONECT C9 3 C6 N5 O1 CONECT O1 1 C9 CONECT N3 3 C7 C2 H3 CONECT C2 4 N3 C1 C3 H4 CONECT C1 4 C2 H5 H6 H7 CONECT C3 4 N2 C2 C4 H8 CONECT C4 4 C3 C31 N1 H9 CONECT C31 4 C4 H10 H11 H12 CONECT N1 3 C4 C10 H13 CONECT C10 3 N1 C11 C15 CONECT C11 3 C10 C12 H14 CONECT C12 3 C11 C13 H15 CONECT C15 3 C10 C14 H16 CONECT C14 3 C15 C13 H17 CONECT C13 3 C12 C14 C16 CONECT C16 4 C13 C17 H18 H19 CONECT C17 4 C16 O16 C18 H20 CONECT O16 2 C17 H21 CONECT C18 4 C17 O15 C19 H22 CONECT O15 2 C18 H23 CONECT C19 4 C18 O14 C20 H24 CONECT O14 2 C19 H25 CONECT C20 4 C19 O2 H26 H27 CONECT O2 2 C20 C21 CONECT C21 4 O2 C22 O3 H28 CONECT C22 4 C21 O13 C23 H29 CONECT O13 2 C22 H30 CONECT C23 4 C22 O12 C24 H31 CONECT O12 2 C23 H32 CONECT O3 2 C21 C24 CONECT C24 4 C23 O3 C25 H33 CONECT C25 4 C24 O4 H34 H35 CONECT O4 2 C25 P CONECT P 4 O4 O5 O6 O7 CONECT O5 1 P CONECT O6 2 P H36 CONECT O7 2 P C26 CONECT C26 4 O7 C30 C27 H37 CONECT C30 3 C26 O10 O11 CONECT O10 1 C30 CONECT O11 2 C30 H38 CONECT C27 4 C26 C28 H39 H40 CONECT C28 4 C27 C29 H41 H42 CONECT C29 3 C28 O9 O8 CONECT O9 2 C29 H43 CONECT O8 1 C29 CONECT H1 1 N6 CONECT H2 1 N6 CONECT H4 1 C2 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C31 CONECT H11 1 C31 CONECT H12 1 C31 CONECT H13 1 N1 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C15 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 O16 CONECT H22 1 C18 CONECT H23 1 O15 CONECT H24 1 C19 CONECT H25 1 O14 CONECT H26 1 C20 CONECT H27 1 C20 CONECT H28 1 C21 CONECT H29 1 C22 CONECT H30 1 O13 CONECT H31 1 C23 CONECT H32 1 O12 CONECT H33 1 C24 CONECT H34 1 C25 CONECT H35 1 C25 CONECT H36 1 O6 CONECT H37 1 C26 CONECT H38 1 O11 CONECT H39 1 C27 CONECT H40 1 C27 CONECT H41 1 C28 CONECT H42 1 C28 CONECT H43 1 O9 CONECT H44 1 N2 CONECT H45 1 N4 CONECT H3 1 N3 END HET N4M 98 HETSYN N4M Tetrahydromethanopterin HETNAM N4M 1-[4-({(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-1,4,5,6,7 HETNAM 2 N4M ,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5 HETNAM 3 N4M -O-{5-O-[(R)-{[(1R)-1,3-dicarboxypropyl]oxy}(hydroxy)ph HETNAM 4 N4M osphoryl]-alpha-D-ribofuranosyl}-D-xylitol FORMUL N4M C30 H45 N6 O16 P1 RESIDUE N4S 70 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P H1 CONECT OP2 1 P CONECT C5' 4 O5' C4' H5'' H5' CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3 CONECT C2' 4 C3' C1' H2'' H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 CA H41 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA 4 N4 CB HA2 HA1 CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB ND HC2 HC1 CONECT CE 4 CF ND HE2 HE1 CONECT CF 4 CE CG HF2 HF1 CONECT CG 4 CF CH HG1 HG2 CONECT CH 4 CG NI HH1 HH2 CONECT CJ 4 CK NI HJ2 HJ1 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CK NM HL2 HL1 CONECT ND 3 CC CE HD1 CONECT NI 3 CH CJ HI1 CONECT NM 3 CL HM3 HM2 CONECT H1 1 OP1 CONECT H5'' 1 C5' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H2'' 1 C2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA2 1 CA CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC2 1 CC CONECT HC1 1 CC CONECT HE2 1 CE CONECT HE1 1 CE CONECT HF2 1 CF CONECT HF1 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HH1 1 CH CONECT HH2 1 CH CONECT HJ2 1 CJ CONECT HJ1 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL2 1 CL CONECT HL1 1 CL CONECT HD1 1 ND CONECT HI1 1 NI CONECT HM3 1 NM CONECT HM2 1 NM CONECT OP3 2 P H7 CONECT H7 1 OP3 END HET N4S 70 HETNAM N4S N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2'-d HETNAM 2 N4S eoxycytidine 5'-(dihydrogen phosphate) FORMUL N4S C19 H37 N6 O7 P1 RESIDUE N4T 46 CONECT C1 3 C2 C6 F41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 F40 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 C14 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C8 CONECT C13 4 N12 C14 C17 H13 CONECT C14 3 C10 C13 H14 CONECT C17 3 C13 C19 C23 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C8 3 N12 C7 O2 CONECT C7 4 C8 C35 N1 H7 CONECT C35 4 C7 C15 C12 H35 CONECT F40 1 C4 CONECT F41 1 C1 CONECT O2 1 C8 CONECT C15 4 C35 C12 H151 H152 CONECT N1 3 C7 HN11 HN12 CONECT C12 4 C35 C15 H121 H122 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H7 1 C7 CONECT H35 1 C35 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H121 1 C12 CONECT H122 1 C12 END HET N4T 46 HETNAM N4T (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHE HETNAM 2 N4T NYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE FORMUL N4T C21 H20 F2 N2 O1 RESIDUE N50 33 CONECT N1 2 C1 C5 CONECT O1 2 C01 C1 CONECT C01 4 O1 H1 H2 H3 CONECT O2 2 C02 C2 CONECT C02 4 O2 H4 H5 H6 CONECT N2 2 C1 C2 CONECT C1 3 N1 O1 N2 CONECT C2 3 O2 N2 C3 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H7 H8 H9 CONECT C5 3 N1 C3 C11 CONECT C11 3 C5 C12 H10 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 O3 H13 H14 CONECT C14 4 C12 O4 H15 H16 CONECT O3 2 C13 H17 CONECT O4 2 C14 H18 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C02 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 O3 CONECT H18 1 O4 END HET N50 33 HETNAM N50 2-[(2,6-dimethoxy-5-methylpyrimidin-4-yl)methylidene]pr HETNAM 2 N50 opane-1,3-diol FORMUL N50 C11 H16 N2 O4 RESIDUE N53 78 CONECT C1 3 C2 C6 O41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C12 C39 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O41 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C14 C18 C37 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N19 3 C20 C24 C34 CONECT C20 4 N19 C21 C37 H20 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 C36 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 N19 C23 H241 H242 CONECT C25 3 C28 N29 C42 CONECT C26 4 N27 C42 H261 H262 CONECT N27 3 C26 C28 C34 CONECT C28 4 C25 N27 C32 C33 CONECT N29 2 C25 N30 CONECT N30 3 N29 C31 H30 CONECT C31 3 N30 N38 C42 CONECT C32 4 C28 H321 H322 H323 CONECT C33 4 C28 H331 H332 H333 CONECT C34 3 N19 N27 O35 CONECT O35 1 C34 CONECT C36 4 N22 H361 H362 H363 CONECT C37 4 C13 C20 H371 H372 CONECT N38 3 C31 C39 H38 CONECT C39 3 C7 N38 O40 CONECT O40 1 C39 CONECT O41 2 C1 C9 CONECT C42 3 C25 C26 C31 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H30 1 N30 CONECT H38 1 N38 END HET N53 78 HETNAM N53 N-[6,6-dimethyl-5-[(2S)-4-methyl-2-(phenylmethyl)pipera HETNAM 2 N53 zin-1-yl]carbonyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl HETNAM 3 N53 ]-3-phenoxy-benzamide FORMUL N53 C33 H36 N6 O3 RESIDUE N5A 40 CONECT N53 3 C52 H531 H532 CONECT C52 4 N53 C51 H521 H522 CONECT C51 4 C52 N5' H511 H512 CONECT N5' 3 C51 C5' HN5' CONECT C5' 3 N5' O5' C4' CONECT O5' 1 C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT H531 1 N53 CONECT H532 1 N53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN5' 1 N5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET N5A 40 HETSYN N5A (2S,3S,4R,5R)-N-(2-AMINOETHYL)-5-(6-AMINO-9H-PURIN-9-YL HETSYN 2 N5A )-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE HETNAM N5A 5'-N-[(2-AMINO)ETHYL CARBOXAMIDO] ADENOSINE FORMUL N5A C12 H17 N7 O4 RESIDUE N5B 30 CONECT C1 3 C2 C3 N4 CONECT C2 4 C1 C5 C6 H2 CONECT C3 3 C1 C7 H3 CONECT N4 2 C1 N8 CONECT C5 4 C2 C6 H5C1 H5C2 CONECT C6 4 C2 C5 H6C1 H6C2 CONECT C7 3 C3 N8 N9 CONECT N8 3 N4 C7 H8 CONECT N9 3 C7 C10 H9 CONECT C10 3 N9 C11 O12 CONECT C11 3 C10 C13 C14 CONECT O12 1 C10 CONECT C13 3 C11 C15 H13 CONECT C14 3 C11 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C15 C16 H17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8 1 N8 CONECT H9 1 N9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET N5B 30 HETNAM N5B N-(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)BENZAMIDE FORMUL N5B C13 H13 N3 O1 RESIDUE N5C 47 CONECT O4 1 N5 CONECT N5 3 O4 O3 C5 CONECT O3 1 N5 CONECT C5 3 N5 C4 C6 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN4 HN4A CONECT N3 2 C4 C2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HO2G CONECT O3G 2 PG HO3G CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT HO2G 1 O2G CONECT HO3G 1 O3G END HET N5C 47 HETNAM N5C 5-nitrocytidine 5'-(tetrahydrogen triphosphate) FORMUL N5C C9 H15 N4 O16 P3 RESIDUE N5F 47 CONECT OAM 2 PAT HOAM CONECT PAT 4 OAM OAZ OAU OAS CONECT OAZ 2 PAT HOAZ CONECT OAU 1 PAT CONECT OAS 2 PAT CAR CONECT CAR 4 OAS CAQ HAR HARA CONECT CAQ 3 CAR CAY CAP CONECT CAY 3 CAQ NAX HAY CONECT NAX 2 CAY CAW CONECT CAW 3 NAX CAV CAO CONECT CAV 4 CAW HAV HAVA HAVB CONECT CAO 3 CAW OAN CAP CONECT OAN 2 CAO HOAN CONECT CAP 3 CAQ CAO CAK CONECT CAK 4 CAP N HAK HAKA CONECT N 3 CAK CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HOXT CONECT O 1 C CONECT CB 4 CA CAG HB HBA CONECT CAG 4 CB CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 3 CAH OAB OAJ CONECT OAB 1 CAI CONECT OAJ 2 CAI HOAJ CONECT HOAM 1 OAM CONECT HOAZ 1 OAZ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAY 1 CAY CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HOAN 1 OAN CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HN 1 N CONECT HA 1 CA CONECT HOXT 1 OXT CONECT HB 1 CB CONECT HBA 1 CB CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HOAJ 1 OAJ END HET N5F 47 HETNAM N5F (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py HETNAM 2 N5F ridin-4-yl}methyl)amino]hexanedioic acid FORMUL N5F C14 H21 N2 O9 P1 RESIDUE N5G 76 CONECT N1 3 C2 C8A HN1 CONECT C2 4 N1 NA2 N3 H2 CONECT NA2 3 C2 HNA2 HNAA CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C4A H4 CONECT O4 2 C4 HO4 CONECT C4A 4 C4 N5 C8A H4A CONECT N5 3 C4A C6 CP1 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C8A HN8 CONECT C8A 4 N1 C4A N8 H8A CONECT C9 4 C6 N10 H9 H9A CONECT N10 3 C9 C14 HN10 CONECT C11 4 C12 C16 C H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 N10 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C11 C15 H16 H16A CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD HOE1 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N5 O3 HP1 H38 CONECT O3 2 CP1 P1 CONECT P1 4 O3 O8 O9 O10 CONECT O8 2 P1 H39 CONECT O9 1 P1 CONECT O10 2 P1 H40 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT H8A 1 C8A CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HOE1 1 OE1 CONECT HO2 1 O2 CONECT HP1 1 CP1 CONECT H38 1 CP1 CONECT H39 1 O8 CONECT H40 1 O10 END HET N5G 76 HETNAM N5G N-({trans-4-[({(2R,4R,4aS,6S,8aS)-2-amino-4-hydroxy-5-[ HETNAM 2 N5G (phosphonooxy)methyl]decahydropteridin-6-yl}methyl)amin HETNAM 3 N5G o]cyclohexyl}carbonyl)-L-glutamic acid FORMUL N5G C20 H38 N7 O10 P1 RESIDUE N5I 39 CONECT O3P 2 P HOP3 CONECT OR2 1 NRO CONECT NRO 3 OR2 OR1 CZ3 CONECT OR1 1 NRO CONECT CZ3 3 NRO CE3 CH2 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CE3 CE2 CG CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 C1' CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 HG CONECT C1' 4 NE1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O3P O5' O2P O1P CONECT O2P 2 P HOP2 CONECT O1P 1 P CONECT HOP3 1 O3P CONECT HE3 1 CE3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HD1 1 CD1 CONECT HG 1 CG CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P END HET N5I 39 HETSYN N5I 5-NITRO-1-INDOLYL-2'-DEOXYRIBOSIDE-5'-MONOPHOSPHATE HETNAM N5I 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 N5I -5-NITRO-1H-INDOLE FORMUL N5I C13 H15 N2 O8 P1 RESIDUE N5M 37 CONECT O4 1 N5 CONECT N5 3 O4 O3 C5 CONECT O3 1 N5 CONECT C5 3 N5 C4 C6 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN4 HN4A CONECT N3 2 C4 C2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P CONECT P 4 O5' OP2 OP1 OP3 CONECT OP2 1 P CONECT OP1 2 P HOP1 CONECT OP3 2 P HOP3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 END HET N5M 37 HETNAM N5M 5-nitrocytidine 5'-(dihydrogen phosphate) FORMUL N5M C9 H13 N4 O10 P1 RESIDUE N5N 73 CONECT N1 3 C2 C3 C4 CONECT C2 4 N1 C5 C6 H2 CONECT C3 3 N1 C7 O8 CONECT C4 4 N1 C9 H41C H42C CONECT C5 4 C2 C6 H51C H52C CONECT C6 4 C2 C5 H61C H62C CONECT C7 4 C3 N10 C11 H7 CONECT O8 1 C3 CONECT C9 3 C4 O12 O13 CONECT N10 3 C7 S14 H10 CONECT C11 4 C7 C15 H111 H112 CONECT O12 2 C9 H12 CONECT O13 1 C9 CONECT S14 4 N10 C16 O17 O18 CONECT C15 3 C11 N19 O20 CONECT C16 3 S14 C21 C22 CONECT O17 1 S14 CONECT O18 1 S14 CONECT N19 3 C15 C23 H19 CONECT O20 1 C15 CONECT C21 3 C16 C24 H21 CONECT C22 3 C16 C25 H22 CONECT C23 4 N19 C26 H231 H232 CONECT C24 3 C21 C27 C28 CONECT C25 3 C22 C27 H25 CONECT C26 4 C23 C29 C30 H26 CONECT C27 3 C24 C25 C31 CONECT C28 3 C24 C32 H28 CONECT C29 4 C26 N33 H291 H292 CONECT C30 4 C26 C34 H301 H302 CONECT C31 3 C27 C35 H31 CONECT C32 3 C28 C35 H32 CONECT N33 3 C29 C36 C37 CONECT C34 4 C30 C36 H341 H342 CONECT C35 3 C31 C32 H35 CONECT C36 4 N33 C34 H361 H362 CONECT C37 3 N33 N38 N39 CONECT N38 3 C37 H381 H382 CONECT N39 2 C37 H39 CONECT H2 1 C2 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 O12 CONECT H19 1 N19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 N38 CONECT H382 1 N38 CONECT H39 1 N39 END HET N5N 73 HETSYN N5N NAPSAGATRAN; Ro-46-6240 HETNAM N5N 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyla HETNAM 2 N5N mino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene- HETNAM 3 N5N butanoyl]-cyclopropyl-amino]ethanoic acid FORMUL N5N C26 H34 N6 O6 S1 RESIDUE N5O 39 CONECT O53 2 C52 HO53 CONECT C52 4 O53 C51 H521 H522 CONECT C51 4 C52 N5' H511 H512 CONECT N5' 3 C51 C5' HN5' CONECT C5' 3 N5' O5' C4' CONECT O5' 1 C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HO53 1 O53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN5' 1 N5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET N5O 39 HETSYN N5O (2S,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-N HETSYN 2 N5O -(2-HYDROXYETHYL)TETRAHYDROFURAN-2-CARBOXAMIDE HETNAM N5O 5'-N-(2-HYDROXYL)ETHYL CARBOXYAMIDO ADENOSINE FORMUL N5O C12 H16 N6 O5 RESIDUE N5P 49 CONECT OR2 1 NRO CONECT NRO 3 OR2 OR1 CZ3 CONECT OR1 1 NRO CONECT CZ3 3 NRO CE3 CH2 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CE3 CE2 CG CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 C1' CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 HG CONECT C1' 4 NE1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB PG CONECT PG 4 O3B O3G O2G O1G CONECT O3G 2 PG HOG3 CONECT O2G 2 PG HOG2 CONECT O1G 1 PG CONECT HE3 1 CE3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HD1 1 CD1 CONECT HG 1 CG CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HOG3 1 O3G CONECT HOG2 1 O2G END HET N5P 49 HETSYN N5P 5-NITRO-1-INDOLYL-2'-DEOXYRIBOSIDE-5'-TRIPHOSPHATE HETNAM N5P 1-{2-DEOXY-5-O-[(R)-HYDROXY{[(R)-HYDROXY(PHOSPHONOOXY)P HETNAM 2 N5P HOSPHORYL]OXY}PHOSPHORYL]-BETA-D-ERYTHRO-PENTOFURANOSYL HETNAM 3 N5P }-5-NITRO-1H-INDOLE FORMUL N5P C13 H17 N2 O14 P3 RESIDUE N5T 42 CONECT C1 3 C2 C6 F41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 F40 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 C14 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C29 CONECT C13 4 N12 C14 C17 H13 CONECT C14 3 C10 C13 H14 CONECT C17 3 C13 C19 C23 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C29 3 N12 N30 O39 CONECT N30 3 C29 C31 C35 CONECT C31 4 N30 H311 H312 H313 CONECT C35 4 N30 H351 H352 H353 CONECT O39 1 C29 CONECT F40 1 C4 CONECT F41 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET N5T 42 HETNAM N5T (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-D HETNAM 2 N5T IHYDRO-1H-PYRROLE-1-CARBOXAMIDE FORMUL N5T C19 H18 F2 N2 O1 RESIDUE N5Y 44 CONECT CAY 3 CAZ CAV HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CAX HBA CONECT CAX 3 CBA CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAY CAW CAU CONECT CAU 4 CAV NAN HAU1 HAU2 CONECT NAN 3 CAU CAO CAM CONECT CAO 3 NAN NAP CAF CONECT NAP 3 CAO HAP1 HAP2 CONECT CAM 3 NAN OAL NAD CONECT OAL 1 CAM CONECT NAD 3 CAM CAE HAD CONECT CAE 3 NAD OAA CAF CONECT OAA 1 CAE CONECT CAF 3 CAO CAE NAG CONECT NAG 3 CAF CA0 CAA CONECT OAC 1 CA0 CONECT CA0 3 NAG OAC CAT CONECT CAT 3 CA0 CAS CAK CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAI HAR CONECT CAI 3 CAR CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAA 4 NAG HAA1 HAA2 HAA3 CONECT CAK 3 CAT CAJ HAK CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAP1 1 NAP CONECT HAP2 1 NAP CONECT HAD 1 NAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAS 1 CAS END HET N5Y 44 HETNAM N5Y N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid HETNAM 2 N5Y in-5-yl)-N-methylbenzamide FORMUL N5Y C19 H18 N4 O3 RESIDUE N61 50 CONECT O1 1 C9 CONECT C9 3 O1 N3 N4 CONECT N3 3 C9 C8 H1 CONECT C8 3 N3 C7 N1 CONECT C7 3 C8 C2 H2 CONECT C2 3 C7 C3 N2 CONECT C3 4 C2 C6 C5 C4 CONECT C6 4 C3 H3 H4 H5 CONECT C5 4 C3 H6 H7 H8 CONECT C4 4 C3 H9 H10 H11 CONECT N2 2 C2 N1 CONECT N1 3 C8 N2 C1 CONECT C1 4 N1 H12 H13 H14 CONECT N4 3 C9 C10 H15 CONECT C10 3 N4 C20 C11 CONECT C20 3 C10 C19 H16 CONECT C19 3 C20 C13 H17 CONECT C13 3 C19 C12 O2 CONECT C12 3 C13 C11 H18 CONECT C11 3 C10 C12 H19 CONECT O2 2 C13 C14 CONECT C14 3 O2 C18 C15 CONECT C18 3 C14 C17 H20 CONECT C17 3 C18 N5 H21 CONECT N5 2 C17 C16 CONECT C16 3 N5 C15 H22 CONECT C15 3 C14 C16 H23 CONECT H1 1 N3 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 N4 CONECT H16 1 C20 CONECT H17 1 C19 CONECT H18 1 C12 CONECT H19 1 C11 CONECT H20 1 C18 CONECT H21 1 C17 CONECT H22 1 C16 CONECT H23 1 C15 END HET N61 50 HETNAM N61 1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin HETNAM 2 N61 -4-yloxy)phenyl]urea FORMUL N61 C20 H23 N5 O2 RESIDUE N68 28 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 O H61 H62 CONECT O 2 C6 P CONECT P 4 O OP1 OP2 OP3 CONECT OP1 2 P HN21 CONECT OP2 2 P HN22 CONECT OP3 1 P CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 OP1 CONECT HN22 1 OP2 END HET N68 28 HETNAM N68 6-aminohexyl dihydrogen phosphate FORMUL N68 C6 H16 N1 O4 P1 RESIDUE N69 44 CONECT N2 3 C2 H2N1 H2N2 CONECT C2 3 N2 N1 N3 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 CONECT N9 3 C4 C8 H9 CONECT C8 3 N9 C17 N7 CONECT C17 4 C8 C19 C18 H17 CONECT C19 4 C17 H191 H192 H193 CONECT C18 4 C17 H181 H182 H183 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 C10 CONECT C10 4 O6 C11 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H9 1 N9 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET N69 44 HETSYN N69 INHIBITOR OF CDK2 HETNAM N69 6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE FORMUL N69 C15 H23 N5 O1 RESIDUE N6A 45 CONECT CAW 3 CAX CAV HAW CONECT CAX 3 CAW CBA HAX CONECT CBA 3 CAX CAZ HBA CONECT CAZ 3 CBA CAY HAZ CONECT CAY 3 CAZ CAV HAY CONECT CAV 3 CAW CAY CAU CONECT CAU 4 CAV NAN HAU1 HAU2 CONECT NAN 3 CAU CAO CAM CONECT CAO 3 NAN NAP CAF CONECT NAP 3 CAO HAP1 HAP2 CONECT CAM 3 NAN OAL NAD CONECT OAL 1 CAM CONECT NAD 3 CAM CAE HAD CONECT CAE 3 NAD OAA CAF CONECT OAA 1 CAE CONECT CAF 3 CAO CAE NAG CONECT NAG 3 CAF CAB SAH CONECT CAB 4 NAG HAB1 HAB2 HAB3 CONECT SAH 4 NAG OAQ OAC CAI CONECT OAQ 1 SAH CONECT OAC 1 SAH CONECT CAI 3 SAH CAJ CAR CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAT 3 CAK CAS HAT CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAI CAS HAR CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAP1 1 NAP CONECT HAP2 1 NAP CONECT HAD 1 NAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAT 1 CAT CONECT HAS 1 CAS END HET N6A 45 HETNAM N6A N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid HETNAM 2 N6A in-5-yl)-N-methylbenzenesulfonamide FORMUL N6A C18 H18 N4 O4 S1 RESIDUE N6C 22 CONECT O1 1 N1 CONECT N1 3 O1 O2 C1 CONECT O2 1 N1 CONECT C1 4 N1 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 H6 H6A H6B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET N6C 22 HETNAM N6C 1-nitrohexane FORMUL N6C C6 H13 N1 O2 RESIDUE N6G 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET N6G 39 HETNAM N6G ((2R,3S,4R,5S)-5-(2,6-DIAMINO-9H-PURIN-9-YL)-3,4-DIHYDR HETNAM 2 N6G OXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL N6G C10 H15 N6 O7 P1 RESIDUE N6M 18 CONECT C6 3 C5 N6 N1 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT C2 3 N1 N3 H2 CONECT C8 3 N9 N7 H8 CONECT C11 4 N6 H111 H112 H113 CONECT N6 3 C6 C11 H6 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT N9 3 C4 C8 H9 CONECT N7 2 C5 C8 CONECT H9 1 N9 CONECT H8 1 C8 CONECT H6 1 N6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H2 1 C2 END HET N6M 18 HETSYN N6M N6-METHYL ADENINE HETNAM N6M N-METHYL-9H-PURIN-6-AMINE FORMUL N6M C6 H7 N5 RESIDUE N6P 51 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C7 3 C2 C6 C8 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 H7 CONECT C10 3 C1 C9 C11 CONECT C11 3 C10 N1 C14 CONECT N1 2 C11 C12 CONECT C12 3 N1 N2 H8 CONECT N2 2 C12 C13 CONECT C13 3 N2 C14 N4 CONECT C14 3 C11 C13 N3 CONECT N3 2 C14 C15 CONECT C15 3 N3 N4 H9 CONECT N4 3 C13 C15 C16 CONECT C16 4 N4 O1 C17 H10 CONECT O1 2 C16 C19 CONECT C17 4 C16 O2 C18 H11 CONECT O2 2 C17 H12 CONECT C18 4 C17 O3 C19 H13 CONECT O3 2 C18 H14 CONECT C19 4 O1 C18 C20 H15 CONECT C20 4 C19 O4 H16 H17 CONECT O4 2 C20 P1 CONECT P1 4 O4 O5 O6 O7 CONECT O5 2 P1 H18 CONECT O6 1 P1 CONECT O7 2 P1 H19 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C12 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 O2 CONECT H13 1 C18 CONECT H14 1 O3 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 O5 CONECT H19 1 O7 END HET N6P 51 HETSYN N6P 6-Naphthylpurine riboside 5'-monophosphate HETNAM N6P 6-(naphthalen-2-yl)-9-(5-O-phosphono-beta-D-ribofuranos HETNAM 2 N6P yl)-9H-purine FORMUL N6P C20 H19 N4 O7 P1 RESIDUE N6R 53 CONECT C5H 3 C5F C5U H5H CONECT C5F 3 C5H C5E H5F CONECT C5E 3 C5F C5G H5E CONECT C5G 3 C5E C5I H5G CONECT C5I 3 C5G C5U H5I CONECT C5U 3 C5H C5I C5M CONECT C5M 4 C5U C5Y H5M H5MA CONECT C5Y 4 C5M C5A N6 H5Y CONECT C5A 4 C5Y H5A H5AA H5AB CONECT N6 3 C5Y C6 HN6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1S CONECT C1S 4 N9 O4S C2S H1S CONECT O4S 2 C1S C4S CONECT C4S 4 O4S C5S C3S H4S CONECT C5S 4 C4S O5S H5S H5SA CONECT O5S 2 C5S P5 CONECT P5 4 O5S O5D O5B O3S CONECT O5D 1 P5 CONECT O5B 2 P5 HO5B CONECT O3S 2 P5 C3S CONECT C3S 4 C4S O3S C2S H3S CONECT C2S 4 C1S C3S O2S H2S CONECT O2S 2 C2S HO2S CONECT H5H 1 C5H CONECT H5F 1 C5F CONECT H5E 1 C5E CONECT H5G 1 C5G CONECT H5I 1 C5I CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5Y 1 C5Y CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT HN6 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1S 1 C1S CONECT H4S 1 C4S CONECT H5S 1 C5S CONECT H5SA 1 C5S CONECT HO5B 1 O5B CONECT H3S 1 C3S CONECT H2S 1 C2S CONECT HO2S 1 O2S END HET N6R 53 HETSYN N6R (2R,4aS,6R,7R,7aR)-6-(6-{[(1R)-1-methyl-2-phenylethyl]a HETSYN 2 N6R mino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dio HETSYN 3 N6R xaphosphinine-2,7-diol 2-oxide HETNAM N6R (2R)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic HETNAM 2 N6R monophosphate FORMUL N6R C19 H22 N5 O6 P1 RESIDUE N6S 53 CONECT C5H 3 C5F C5U H5H CONECT C5F 3 C5H C5E H5F CONECT C5E 3 C5F C5G H5E CONECT C5G 3 C5E C5I H5G CONECT C5I 3 C5G C5U H5I CONECT C5U 3 C5H C5I C5M CONECT C5M 4 C5U C5Y H5M H5MA CONECT C5Y 4 C5M C5A N6 H5Y CONECT C5A 4 C5Y H5A H5AA H5AB CONECT N6 3 C5Y C6 HN6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1S CONECT C1S 4 N9 O4S C2S H1S CONECT O4S 2 C1S C4S CONECT C4S 4 O4S C5S C3S H4S CONECT C5S 4 C4S O5S H5S H5SA CONECT O5S 2 C5S P5 CONECT P5 4 O5S O5D O5B O3S CONECT O5D 2 P5 HO5D CONECT O5B 1 P5 CONECT O3S 2 P5 C3S CONECT C3S 4 C4S O3S C2S H3S CONECT C2S 4 C1S C3S O2S H2S CONECT O2S 2 C2S HO2S CONECT H5H 1 C5H CONECT H5F 1 C5F CONECT H5E 1 C5E CONECT H5G 1 C5G CONECT H5I 1 C5I CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5Y 1 C5Y CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT HN6 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1S 1 C1S CONECT H4S 1 C4S CONECT H5S 1 C5S CONECT H5SA 1 C5S CONECT HO5D 1 O5D CONECT H3S 1 C3S CONECT H2S 1 C2S CONECT HO2S 1 O2S END HET N6S 53 HETSYN N6S (2S,4aS,6R,7R,7aR)-6-(6-{[(1S)-1-methyl-2-phenylethyl]a HETSYN 2 N6S mino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dio HETSYN 3 N6S xaphosphinine-2,7-diol 2-oxide HETNAM N6S (2S)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic HETNAM 2 N6S monophosphate FORMUL N6S C19 H22 N5 O6 P1 RESIDUE N75 56 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 O1 CONECT C7 3 C5 C8 C20 CONECT C8 3 C7 O1 C9 CONECT O1 2 C6 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H3 CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 C13 O2 CONECT C13 3 C12 C14 H5 CONECT C14 3 C9 C13 H6 CONECT O2 2 C12 C15 CONECT C15 4 O2 C16 H7 H8 CONECT C16 3 C15 N1 O3 CONECT N1 3 C16 C17 H9 CONECT O3 1 C16 CONECT C17 4 N1 C18 C19 H10 CONECT C18 4 C17 C19 H11 H12 CONECT C19 4 C17 C18 H13 H14 CONECT C20 2 C7 C21 CONECT C21 2 C20 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H15 CONECT C24 3 C23 C25 H16 CONECT C25 3 C24 C26 H17 CONECT C26 3 C25 CL C27 CONECT CL 1 C26 CONECT C27 3 C22 C26 H18 CONECT C28 3 C3 O4 O5 CONECT O4 1 C28 CONECT O5 2 C28 H19 CONECT O6 2 C2 H20 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 N1 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C27 CONECT H19 1 O5 CONECT H20 1 O6 END HET N75 56 HETNAM N75 3-[(3-chlorophenyl)ethynyl]-2-{4-[2-(cyclopropylamino)- HETNAM 2 N75 2-oxoethoxy]phenyl}-6-hydroxy-1-benzofuran-5-carboxylic HETNAM 3 N75 acid FORMUL N75 C28 H20 Cl1 N1 O6 RESIDUE N76 50 CONECT C2 3 N2 N1 N3 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 S23 CONECT N2 3 C2 C22 HN21 CONECT C21 3 C20 C22 H21 CONECT C22 3 N2 C21 C17 CONECT N26 3 S23 H261 H262 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C8 C5 CONECT N9 3 C8 C4 HN9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT C17 3 C22 C18 H17 CONECT C18 3 C19 C17 H18 CONECT S23 4 C20 N26 O24 O25 CONECT O24 1 S23 CONECT O25 1 S23 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT HN21 1 N2 CONECT H21 1 C21 CONECT H261 1 N26 CONECT H262 1 N26 CONECT HN9 1 N9 CONECT H17 1 C17 CONECT H18 1 C18 END HET N76 50 HETNAM N76 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFO HETNAM 2 N76 NAMIDE FORMUL N76 C18 H22 N6 O3 S1 RESIDUE N79 50 CONECT P 4 O1P O2P O5' O3P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' B CONECT B 4 O3' C12 O1 O2' CONECT C12 3 B C16 C11 CONECT C16 3 C12 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C11 H13 CONECT C11 3 C12 C13 C10 CONECT C10 4 C11 O1 H101 H102 CONECT O1 2 B C10 CONECT O2' 2 B C2' CONECT C2' 4 C3' O2' C1' H2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61N H62N CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 HC2 CONECT O3P 2 P H3P CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HC2 1 C2 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61N 1 N6 CONECT H62N 1 N6 END HET N79 50 HETNAM N79 [(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)spiro[2,4,7-trioxa- HETNAM 2 N79 3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidab HETNAM 3 N79 icyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrog HETNAM 4 N79 en phosphate FORMUL N79 C17 H18 B1 N5 O8 P1 1- RESIDUE N7F 64 CONECT N1 3 C2 C4 C27 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C6 CONECT C4 3 N1 C5 O26 CONECT C5 3 C4 C6 N9 CONECT C6 3 N3 C5 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 N9 N12 CONECT N9 3 C5 C8 C19 CONECT C10 2 C7 N11 CONECT N11 1 C10 CONECT N12 3 C8 C13 C17 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 N18 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 N12 C16 H171 H172 CONECT N18 3 C14 H181 H182 CONECT C19 4 N9 C20 H191 H192 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 1 C4 CONECT C27 4 N1 C32 H271 H272 CONECT C28 3 C29 C33 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C34 H31 CONECT C32 3 C27 C33 C37 CONECT C33 3 C28 C32 C34 CONECT C34 3 C31 C33 N35 CONECT N35 2 C34 C36 CONECT C36 3 N35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT H2 1 C2 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H37 1 C37 CONECT H36 1 C36 END HET N7F 64 HETNAM N7F 6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOL HETNAM 2 N7F IN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE- HETNAM 3 N7F 7-CARBONITRILE FORMUL N7F C29 H27 N7 O1 RESIDUE N7I 25 CONECT C1 3 C3 C7 H1 CONECT O1 2 C10 HO1 CONECT C2 4 O3 H2 H2A H2B CONECT O2 2 C4 HO2 CONECT C3 3 C1 C4 H3 CONECT O3 2 C2 C5 CONECT C4 3 O2 C3 C5 CONECT C5 3 O3 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 O1 C9 H10 H10A CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET N7I 25 HETSYN N7I Coniferyl alcohol HETNAM N7I 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol FORMUL N7I C10 H12 O3 RESIDUE N7O 43 CONECT C10 3 C09 C11 H10 CONECT C13 3 C12 C14 H13 CONECT C20 3 C19 S21 H20 CONECT C22 3 C28 S21 C23 CONECT C24 3 C23 C25 H24 CONECT C28 3 C22 C19 C27 CONECT C01 4 P02 H01 H01A H01B CONECT P02 4 C01 O03 O04 C05 CONECT O03 1 P02 CONECT O04 2 P02 H15 CONECT C05 4 P02 C06 C19 H05 CONECT C06 3 C05 O07 N08 CONECT O07 1 C06 CONECT N08 3 C06 C09 HN08 CONECT C09 3 C10 N08 H09 CONECT C11 3 C10 C12 C18 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 F15 C16 CONECT F15 1 C14 CONECT C16 3 C14 F17 C18 CONECT F17 1 C16 CONECT C18 3 C11 C16 H18 CONECT C19 3 C20 C28 C05 CONECT S21 2 C20 C22 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 CL26 C27 CONECT CL26 1 C25 CONECT C27 3 C28 C25 H27 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H05 1 C05 CONECT HN08 1 N08 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H15 1 O04 END HET N7O 43 HETNAM N7O (S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-( HETNAM 2 N7O 3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphos HETNAM 3 N7O phinic acid FORMUL N7O C19 H15 Cl1 F2 N1 O3 P1 S1 RESIDUE N7P 22 CONECT O10 2 C1 H10 CONECT C1 3 O10 O11 C2 CONECT O11 1 C1 CONECT C2 4 C1 N6 C3 H2 CONECT N6 3 C2 C7 C5 CONECT C7 3 N6 O9 C8 CONECT O9 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C5 4 N6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C2 C4 H31 H32 CONECT H10 1 O10 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 END HET N7P 22 HETSYN N7P N-ACETYLPROLINE HETNAM N7P 1-ACETYL-L-PROLINE FORMUL N7P C7 H11 N1 O3 RESIDUE N7R 67 CONECT F1 1 C2 CONECT C2 3 F1 C3 C42 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C42 CONECT C7 4 C6 C9 C41 H7 CONECT C9 4 C7 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 N13 C33 H11 CONECT N13 3 C11 C14 HN13 CONECT C14 3 N13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 C21 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 N22 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N16 C20 H21 H21A CONECT N22 3 C19 C23 C32 CONECT C23 3 N22 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C27 HN25 CONECT C27 3 N25 N28 C32 CONECT N28 2 C27 C29 CONECT C29 3 N28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 N22 C27 C31 CONECT C33 3 C11 O34 N35 CONECT O34 1 C33 CONECT N35 3 C33 C36 C41 CONECT C36 4 N35 C37 H36 H36A CONECT C37 4 C36 F38 F39 F40 CONECT F38 1 C37 CONECT F39 1 C37 CONECT F40 1 C37 CONECT C41 4 C7 N35 H41 H41A CONECT C42 3 C2 C6 F43 CONECT F43 1 C42 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN25 1 N25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H41 1 C41 CONECT H41A 1 C41 END HET N7R 67 HETNAM N7R N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-triflu HETNAM 2 N7R oroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4 HETNAM 3 N7R ,5-b]pyridin-1-yl)piperidine-1-carboxamide FORMUL N7R C26 H27 F5 N6 O3 RESIDUE N80 21 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB N H1 CONECT CB 4 CA CG H2 H3 CONECT CG 4 CB CD H4 H5 CONECT CD 4 CG N H6 H7 CONECT N 3 CA CD CAD CONECT CAD 3 N CAA H8 CONECT CAA 3 CAD H9 H10 CONECT OXT 2 C H11 CONECT H1 1 CA CONECT H2 1 CB CONECT H3 1 CB CONECT H4 1 CG CONECT H5 1 CG CONECT H6 1 CD CONECT H7 1 CD CONECT H8 1 CAD CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 OXT END HET N80 21 HETNAM N80 1-ethenyl-L-proline FORMUL N80 C7 H11 N1 O2 RESIDUE N85 45 CONECT N1 3 C2 C1' HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C7 N30 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 C10 H9 CONECT C1' 4 N1 C2' O5' H1' CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C16 H12 CONECT C16 3 C8 C12 N30 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N30 3 C5 C16 HN30 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HN30 1 N30 CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET N85 45 HETNAM N85 N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyrano HETNAM 2 N85 sylamine FORMUL N85 C16 H19 N3 O7 RESIDUE N87 44 CONECT O1 1 C2 CONECT C2 3 O1 O3 C4 CONECT O3 2 C2 HO3 CONECT C4 4 C2 O5 C6 C12 CONECT O5 2 C4 HO5 CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C8 C13 CONECT C8 4 C7 O9 C10 H8 CONECT O9 2 C8 HO9 CONECT C10 4 C8 O11 C12 H10 CONECT O11 2 C10 HO11 CONECT C12 4 C4 C10 H12 H12A CONECT C13 3 C7 C14 C25 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C23 CONECT C16 3 C15 C17 O26 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C15 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C13 C24 H25 CONECT O26 1 C16 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET N87 44 HETNAM N87 (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl HETNAM 2 N87 ]cyclohex-2-ene-1-carboxylic acid FORMUL N87 C20 H18 O6 RESIDUE N88 38 CONECT C 3 C1 O1 O2 CONECT C1 4 C C2 C6 O30 CONECT O1 2 C HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 C CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H6 CONECT C13 3 C5 N14 O19 CONECT N14 3 C13 C15 HN14 CONECT C15 4 N14 C16 C17 C18 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT C18 4 C15 H18 H18A H18B CONECT O19 1 C13 CONECT O30 2 C1 HO30 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO30 1 O30 END HET N88 38 HETNAM N88 (1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycycl HETNAM 2 N88 ohex-2-ene-1-carboxylic acid FORMUL N88 C12 H19 N1 O6 RESIDUE N8C 28 CONECT O1 1 N1 CONECT N1 3 O1 O2 C1 CONECT O2 1 N1 CONECT C1 4 N1 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET N8C 28 HETNAM N8C 1-nitrooctane FORMUL N8C C8 H17 N1 O2 RESIDUE N8E 62 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 O09 H081 H082 CONECT O09 2 C08 C10 CONECT C10 4 O09 C11 H101 H102 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 O21 H201 H202 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 H24 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 END HET N8E 62 HETSYN N8E N-OCTYLPENTAOXYETHYLENE; PENTAETHYLENE GLYCOL MONOOCTYL HETSYN 2 N8E ETHER; OCTYLPENTAGLYCOL N-OCTYLPENTAOXYETHYLENE HETNAM N8E 3,6,9,12,15-PENTAOXATRICOSAN-1-OL FORMUL N8E C18 H38 O6 RESIDUE N8M 42 CONECT CG 4 N2 HG HGA HGB CONECT N2 3 CG CE C5' CONECT CE 4 N2 HE HEA HEB CONECT C5' 4 N2 C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 C9 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C9 4 C8 H9 H9A H9B CONECT HG 1 CG CONECT HGA 1 CG CONECT HGB 1 CG CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 END HET N8M 42 HETNAM N8M 5'-deoxy-5'-(dimethylamino)-8-methyladenosine FORMUL N8M C13 H20 N6 O3 RESIDUE N8P 22 CONECT C7 3 O9 C8 N CONECT O9 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT N 3 C7 CA CD CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET N8P 22 HETNAM N8P N-ACETYL-D-PROLINE FORMUL N8P C7 H11 N1 O3 RESIDUE N8T 79 CONECT CBD 4 CBE CBC HBD1 HBD2 CONECT CBE 4 CBD CAQ HBE1 HBE2 CONECT CAQ 4 CBE CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAO HAP1 HAP2 CONECT CAO 3 CAP CBC CAN CONECT CBC 3 CBD CAO NBB CONECT NBB 2 CBC CBA CONECT CBA 3 NBB CAZ CAM CONECT CAZ 3 CBA CAY HAZ CONECT CAY 3 CAZ CAK HAY CONECT CAK 3 CAY CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CBA CAL CAN CONECT CAN 3 CAO CAM NAA CONECT NAA 3 CAN CAB HAA CONECT CAB 4 NAA CAC HAB1 HAB2 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH SAJ HAI1 HAI2 CONECT SAJ 2 CAI CAU CONECT CAU 3 SAJ CAV CAT CONECT CAV 3 CAU CAW CBJ CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CBL HAX1 HAX2 CONECT CBL 4 CAX CBK HBL1 HBL2 CONECT CBK 4 CBL CBJ HBK1 HBK2 CONECT CBJ 3 CAV CBK NBI CONECT NBI 2 CBJ CBH CONECT CBH 3 NBI CAT CBG CONECT CAT 3 CAU CBH CAS CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CBF HAR CONECT CBF 3 CAR CBG HBF CONECT CBG 3 CBH CBF HBG CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAA 1 NAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HBF 1 CBF CONECT HBG 1 CBG END HET N8T 79 HETSYN N8T N-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)-8-[(1,2,3,4-TETRAHYD HETSYN 2 N8T ROACRIDIN-9-YL)THIO]-O CTAN-1-AMINE HETNAM N8T N-[8-(1,2,3,4-TETRAHYDROACRIDIN-9-YLTHIO)OCTYL]-1,2,3,4 HETNAM 2 N8T -TETRAHYDROACRIDIN-9-AMINE FORMUL N8T C34 H41 N3 S1 RESIDUE N8V 49 CONECT O2 2 C2 H1 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H4 CONECT C4 4 C3 O4 C5 H5 CONECT O4 2 C4 H6 CONECT C1 4 C2 C7 N8 H7 CONECT C7 3 C1 C5 H8 CONECT C5 3 C4 C7 C6 CONECT C6 4 C5 O6 H9 H10 CONECT O6 2 C6 H11 CONECT N8 3 C1 C9 H12 CONECT C9 4 N8 C10 H13 H14 CONECT C10 4 C9 C11 H15 H16 CONECT C11 4 C10 C12 H17 H18 CONECT C12 4 C11 C13 H19 H20 CONECT C13 4 C12 C14 H21 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 4 C14 C16 H25 H26 CONECT C16 4 C15 H27 H28 H29 CONECT H1 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 O3 CONECT H5 1 C4 CONECT H6 1 O4 CONECT H7 1 C1 CONECT H8 1 C7 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 O6 CONECT H12 1 N8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C16 CONECT H29 1 C16 END HET N8V 49 HETNAM N8V (1S,2S,3S,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex- HETNAM 2 N8V 4-ene-1,2,3-triol FORMUL N8V C15 H29 N1 O4 RESIDUE N95 21 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 3 B03 C07 C17 CONECT C07 3 C06 N08 H3 CONECT N08 2 C07 N09 CONECT N09 3 N08 C10 C17 CONECT C10 3 N09 C11 N16 CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 CL1 N14 CONECT CL1 1 C12 CONECT N14 2 C12 C15 CONECT C15 3 N14 N16 H5 CONECT N16 2 C10 C15 CONECT C17 3 C06 N09 H6 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C07 CONECT H4 1 C11 CONECT H5 1 C15 CONECT H6 1 C17 END HET N95 21 HETNAM N95 [1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic aci HETNAM 2 N95 d FORMUL N95 C7 H6 B1 Cl1 N4 O2 RESIDUE N9H 52 CONECT C1 3 C2 C6 F41 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 F40 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 N1 C14 CONECT N1 2 C10 N12 CONECT N12 3 N1 C13 C29 CONECT C13 4 N12 C14 C17 C7 CONECT C14 4 C10 C13 H141 H142 CONECT C17 3 C13 C19 C23 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C29 3 N12 N30 O39 CONECT N30 3 C29 C31 HN30 CONECT C31 4 N30 C9 H311 H312 CONECT O39 1 C29 CONECT F40 1 C4 CONECT F41 1 C1 CONECT C7 4 C13 C8 H71 H72 CONECT C8 4 C7 C11 H81 H82 CONECT C9 4 C31 H91 H92 H93 CONECT C11 4 C8 N2 H111 H112 CONECT N2 3 C11 HN21 HN22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN30 1 N30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET N9H 52 HETNAM N9H (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5 HETNAM 2 N9H -PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE FORMUL N9H C21 H24 F2 N4 O1 RESIDUE N9S 45 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C4' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C1' 4 O1' C2' O5' H1' CONECT O1' 2 C1' HO1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT HO1' 1 O1' END HET N9S 45 HETSYN N9S Beta-Maltose HETNAM N9S 4-O-alpha-D-Glucopyranosyl-beta-D-glucopyranose FORMUL N9S C12 H22 O11 RESIDUE NA 1 END HET NA 1 HETNAM NA SODIUM ION FORMUL NA Na1 1+ RESIDUE NA0 77 CONECT PN 4 O1N O2N O5D O3 CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H5D1 H5D2 CONECT C4B 4 O4B C3B C5B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HA CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PN PA CONECT PA 4 O3 O2A O1A O5B CONECT O2A 2 PA H21 CONECT O1A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 C4B O5B H5B1 H5B2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HB CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HC CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N HD CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N CAA CONECT O7N 1 C7N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O2X O1X O3X CONECT O2X 2 P2B H2X CONECT O1X 1 P2B CONECT O3X 2 P2B H3X CONECT CAA 4 C7N HAA1 HAA2 HAA3 CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H1B 1 C1B CONECT HA 1 O3B CONECT H2B 1 C2B CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H5D1 1 C5D CONECT H5D2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H1D 1 C1D CONECT HB 1 O3D CONECT H2D 1 C2D CONECT HC 1 O2D CONECT HD 1 C2N CONECT H6N 1 C6N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H2X 1 O2X CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H21 1 O2A CONECT H3X 1 O3X END HET NA0 77 HETSYN NA0 [[(2S,3R,4R,5R)-5-(6-AMINOPURIN-9-YL)-3-HYDROXY-4-PHOSP HETSYN 2 NA0 HONOOXY-OXOLAN-2-YL]METHOXY-HYDROXY-PHOSPHORYL] [(2S,3S HETSYN 3 NA0 ,4R,5R)-5-(3-ETHANOYLPYRIDIN-1-IUM-1-YL)-3,4-DIHYDROXY- HETSYN 4 NA0 OXOLAN-2-YL]METHYL PHOSPHATE HETNAM NA0 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE PHOSPHATE FORMUL NA0 C22 H29 N6 O17 P3 RESIDUE NA1 33 CONECT C1 4 C2 O1 O5 H1C1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N2 3 C2 C7 HA CONECT O1 2 C1 HO1 CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 C9 CONECT C9 4 O6 H9C1 H9C2 H9C3 CONECT O7 1 C7 CONECT H1C1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HA 1 N2 CONECT HO1 1 O1 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET NA1 33 HETSYN NA1 2-(ACETYLAMINO)-2-DEOXY-6-O-METHYL-ALPHA-D-ALLOPYRANOSE HETNAM NA1 METHYL N-ACETYL ALLOSAMINE FORMUL NA1 C9 H17 N1 O6 RESIDUE NA2 7 CONECT NA 2 O1 O2 CONECT O1 3 NA HO11 HO12 CONECT O2 3 NA HO21 HO22 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 END HET NA2 7 HETNAM NA2 SODIUM ION, 2 WATER COORDINATED FORMUL NA2 H4 Na1 O2 1- RESIDUE NA3 26 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 BR1 CONECT C9 3 C8 N2 H9 CONECT N2 2 C9 C10 CONECT C10 3 N2 C6 H10 CONECT C6 3 C7 C10 C5 CONECT BR1 1 C8 CONECT C5 3 C6 O4 N1 CONECT O4 1 C5 CONECT N1 3 C5 C3 HN1 CONECT C3 4 N1 C2 C4 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C4 3 C3 O3 H4 CONECT O3 1 C4 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT HO2 1 O2 END HET NA3 26 HETNAM NA3 (3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTA HETNAM 2 NA3 NOIC ACID FORMUL NA3 C10 H9 Br1 N2 O4 RESIDUE NA4 39 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 N2 H9 CONECT N2 2 C9 C10 CONECT C10 3 N2 C6 H10 CONECT C6 3 C7 C10 C5 CONECT C5 3 C6 O4 N1 CONECT O4 1 C5 CONECT N1 3 C5 C3 HN1 CONECT C3 4 N1 C2 C4 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C4 3 C3 O3 H4 CONECT O3 1 C4 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO1 CONECT C15 3 C16 C14 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C8 C16 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 C17 CONECT C17 3 C14 O5 O6 CONECT O5 2 C17 HO5 CONECT O6 1 C17 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO5 1 O5 END HET NA4 39 HETNAM NA4 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]- HETNAM 2 NA4 BENZOIC ACID FORMUL NA4 C17 H14 N2 O6 RESIDUE NA5 16 CONECT O1 3 NA HO11 HO12 CONECT O2 3 NA HO21 HO22 CONECT O3 3 NA HO31 HO32 CONECT O4 3 NA HO41 HO42 CONECT O5 3 NA HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET NA5 16 HETNAM NA5 SODIUM ION, 5 WATERS COORDINATED FORMUL NA5 H10 Na1 O5 4- RESIDUE NA6 19 CONECT O1 3 NA HO11 HO12 CONECT O2 3 NA HO21 HO22 CONECT O3 3 NA HO31 HO32 CONECT O4 3 NA HO41 HO42 CONECT O5 3 NA HO51 HO52 CONECT O6 3 NA HO61 HO62 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 END HET NA6 19 HETNAM NA6 SODIUM ION, 6 WATERS COORDINATED FORMUL NA6 H12 Na1 O6 5- RESIDUE NA7 63 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 2 PA HAO1 CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5'1 H5'2 CONECT C4B 4 C5B O4B C3B HC4' CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B HC3' CONECT O3B 2 C3B HO3' CONECT C2B 4 C3B O2B C1B HC2' CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A HC1' CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A HC8 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A HC2 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HNO2 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51' H52' CONECT C4D 4 C5D O4D C3D HN4' CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D HN3' CONECT O3D 2 C3D HN5' CONECT C2D 4 C3D O2D C1D HN6' CONECT O2D 2 C2D HN7' CONECT C1D 4 O4D C2D H1'1 H1'2 CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 2 P2B HOP1 CONECT O2X 2 P2B HOP2 CONECT O3X 1 P2B CONECT HAO1 1 O1A CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HC4' 1 C4B CONECT HC3' 1 C3B CONECT HO3' 1 O3B CONECT HC2' 1 C2B CONECT HC1' 1 C1B CONECT HC8 1 C8A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT HC2 1 C2A CONECT HNO2 1 O2N CONECT H51' 1 C5D CONECT H52' 1 C5D CONECT HN4' 1 C4D CONECT HN3' 1 C3D CONECT HN5' 1 O3D CONECT HN6' 1 C2D CONECT HN7' 1 O2D CONECT H1'1 1 C1D CONECT H1'2 1 C1D CONECT HOP1 1 O1X CONECT HOP2 1 O2X END HET NA7 63 HETNAM NA7 [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(P HETNAM 2 NA7 HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4 HETNAM 3 NA7 -DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOS HETNAM 4 NA7 PHATE FORMUL NA7 C15 H24 N5 O16 P3 RESIDUE NA8 30 CONECT C11 3 O2 C10 OXT CONECT N 4 C10 HN1 HN2 HN3 CONECT O2 1 C11 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT C9 4 C2 C10 H91C H92C CONECT C10 4 C11 N C9 H10 CONECT OXT 2 C11 HXT CONECT H10 1 C10 CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT H1 1 C1 CONECT H3 1 C3 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET NA8 30 HETNAM NA8 (1S)-1-CARBOXY-2-NAPHTHALEN-2-YLETHANAMINIUM FORMUL NA8 C13 H14 N1 O2 1+ RESIDUE NA9 66 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 C8 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 N11 H71 H72 CONECT C8 3 C2 N9 N10 CONECT N9 3 C8 HN91 HN92 CONECT N10 2 C8 HN10 CONECT N11 3 C7 C12 HN11 CONECT C12 3 N11 C13 O14 CONECT C13 4 C12 C15 N17 H13 CONECT O14 1 C12 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N17 H161 H162 H163 CONECT N17 3 C13 C16 C18 CONECT C18 3 N17 C19 O20 CONECT C19 4 C18 N21 C26 H19 CONECT O20 1 C18 CONECT N21 3 C19 C22 HN21 CONECT C22 4 N21 C23 H221 H222 CONECT C23 3 C22 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT C26 4 C19 C27 H261 H262 CONECT C27 4 C26 C28 C32 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C27 C31 H321 H322 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN10 1 N10 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO24 1 O24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 END HET NA9 66 HETSYN NA9 2-((R)-1-(((S)-1-((6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLAM HETSYN 2 NA9 INO)-1-OXOPROPAN-2-YL)(METHYL)AMINO)-3-CYCLOHEXYL-1-OXO HETSYN 3 NA9 PROPAN-2-YLAMINO)ACETIC ACID HETNAM NA9 N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({6-[AMINO(IM HETNAM 2 NA9 INO)METHYL]PYRIDIN-3-YL}METHYL)-N~2~-METHYL-L-ALANINAMI HETNAM 3 NA9 DE FORMUL NA9 C22 H34 N6 O4 RESIDUE NAA 30 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NAA 30 HETNAM NAA N-ACETYL-D-ALLOSAMINE FORMUL NAA C8 H15 N1 O6 RESIDUE NAB 34 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 3 C2' C8A N1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C4A O4' CONECT C4A 3 C4' C5' C8A CONECT C5' 3 C4A C6' H5' CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C7' C8A H8' CONECT C8A 3 C1' C4A C8' CONECT C 3 C2 O OXT CONECT N1 2 C1 N1' CONECT N1' 2 C1' N1 CONECT O 1 C CONECT OXT 2 C HXT CONECT O4' 2 C4' HO4' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT HXT 1 OXT CONECT HO4' 1 O4' END HET NAB 34 HETNAM NAB 2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID FORMUL NAB C17 H12 N2 O3 RESIDUE NAC 72 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N C8N CONECT O7N 1 C7N CONECT C8N 4 C7N H81N H82N H83N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H81N 1 C8N CONECT H82N 1 C8N CONECT H83N 1 C8N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NAC 72 HETNAM NAC 3-ACETYL PYRIDINE ADENINE DINUCLEOTIDE FORMUL NAC C22 H28 N6 O14 P2 RESIDUE NAD 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NAD 71 HETNAM NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL NAD C21 H27 N7 O14 P2 RESIDUE NAE 79 CONECT PA 4 O1A O2A O5' OPP CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT OPP 2 PA PN CONECT PN 4 OPP O1N O2N O5B CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5B 2 PN C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HOA3 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HOB2 CONECT C1B 4 O4B C2B N1N H1B CONECT N1N 3 C1B C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT C4N 3 C3N C5N C4P CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT C4P 4 C4N C3P H4P1 H4P2 CONECT C3P 3 C4P OP C2P CONECT OP 1 C3P CONECT C2P 4 C3P H2P1 H2P2 H2P3 CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HOA3 1 O3B CONECT H2B 1 C2B CONECT HOB2 1 O2B CONECT H1B 1 C1B CONECT H2N 1 C2N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H4P1 1 C4P CONECT H4P2 1 C4P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H2P3 1 C2P END HET NAE 79 HETNAM NAE NICOTINAMIDE ADENINE DINUCLEOTIDE ACETONE ADDUCT FORMUL NAE C24 H31 N7 O15 P2 RESIDUE NAF 32 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C1' CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C3 O1' O2' C2' CONECT O1' 2 C1' HO1 CONECT O2' 2 C1' HO2 CONECT C2' 4 C1' F1' F2' F3' CONECT F1' 1 C2' CONECT F2' 1 C2' CONECT F3' 1 C2' CONECT N1 4 C1 CM1 CM2 CM3 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT CM2 4 N1 HM21 HM22 HM23 CONECT CM3 4 N1 HM31 HM32 HM33 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1' CONECT HO2 1 O2' CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET NAF 32 HETNAM NAF M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRIFLUORO-1,1-DIHYDROX HETNAM 2 NAF YETHYLBENZENE FORMUL NAF C11 H15 F3 N1 O2 1+ RESIDUE NAG 30 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NAG 30 HETNAM NAG N-ACETYL-D-GLUCOSAMINE FORMUL NAG C8 H15 N1 O6 RESIDUE NAH 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NAH 71 HETNAM NAH NICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL NAH C21 H27 N7 O14 P2 RESIDUE NAI 73 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 2 PN HO1N CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 4 C3N C5N H4N H42N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HO1N 1 O1N CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H42N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NAI 73 HETSYN NAI NADH HETNAM NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE FORMUL NAI C21 H29 N7 O14 P2 RESIDUE NAJ 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 3 C6A C2A H1A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H1A 1 N1A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NAJ 71 HETNAM NAJ NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM) FORMUL NAJ C21 H27 N7 O14 P2 RESIDUE NAK 11 CONECT OAC 1 CAF CONECT CAF 3 OAC OAD CAG CONECT OAD 1 CAF CONECT CAG 3 CAF CAE NAB CONECT CAE 4 CAG HAE1 HAE2 HAE3 CONECT NAB 3 CAG HAB1 HAB2 CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET NAK 11 HETSYN NAK 2-IMINIOPROPANOATE HETNAM NAK AMINO-ACRYLATE FORMUL NAK C3 H5 N1 O2 RESIDUE NAL 29 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT C9 4 C2 CA H91 H92 CONECT CA 4 C9 C N HA CONECT C 3 CA O OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET NAL 29 HETNAM NAL BETA-(2-NAPHTHYL)-ALANINE FORMUL NAL C13 H13 N1 O2 RESIDUE NAM 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O NXT CONECT O 1 C CONECT NXT 3 C HNX1 HNX2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ1 HE1 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CE2 3 CZ1 CH1 CD2 CONECT CH1 3 CE2 CP HH1 CONECT CP 3 CH1 CH2 HP CONECT CH2 3 CP CZ2 HH2 CONECT CZ2 3 CH2 CD2 HZ2 CONECT CD2 3 CG CE2 CZ2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HNX1 1 NXT CONECT HNX2 1 NXT CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ1 1 CZ1 CONECT HH1 1 CH1 CONECT HP 1 CP CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 END HET NAM 30 HETNAM NAM NAM NAPTHYLAMINOALANINE FORMUL NAM C13 H14 N2 O1 RESIDUE NAN 40 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET NAN 40 HETNAM NAN 5-N-ACETYL-ALPHA-D-NEURAMINIC ACID FORMUL NAN C11 H19 N1 O9 RESIDUE NAO 4 CONECT NA 1 O1 CONECT O1 3 NA HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET NAO 4 HETNAM NAO SODIUM ION, 1 WATER COORDINATED FORMUL NAO H2 Na1 O1 RESIDUE NAP 76 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HOP2 1 O2X CONECT HOP3 1 O3X END HET NAP 76 HETSYN NAP 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE HETNAM NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE FORMUL NAP C21 H28 N7 O17 P3 RESIDUE NAQ 85 CONECT PA 4 O1A O2A O5' OPP CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT OPP 2 PA PN CONECT PN 4 OPP O1N O2N O5B CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5B 2 PN C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HOA3 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HOB2 CONECT C1B 4 O4B C2B N1N H1B CONECT N1N 3 C1B C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT C4N 3 C3N C5N C4P CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT C5P 4 C4P H5P1 H5P2 H5P3 CONECT C4P 4 C4N C5P C3P H4P CONECT C3P 3 C4P OP C2P CONECT OP 1 C3P CONECT C2P 4 C3P C1P H2P1 H2P2 CONECT C1P 4 C2P H1P1 H1P2 H1P3 CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HOA3 1 O3B CONECT H2B 1 C2B CONECT HOB2 1 O2B CONECT H1B 1 C1B CONECT H2N 1 C2N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H5P1 1 C5P CONECT H5P2 1 C5P CONECT H5P3 1 C5P CONECT H4P 1 C4P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H1P3 1 C1P END HET NAQ 85 HETNAM NAQ NICOTINAMIDE ADENINE DINUCLEOTIDE 3-PENTANONE ADDUCT FORMUL NAQ C26 H35 N7 O15 P2 RESIDUE NAR 32 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 O4 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 O5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 O1 CONECT C7 3 C5 C8 O2 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 O1 C10 H9 CONECT O1 2 C6 C9 CONECT O2 1 C7 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 H141 CONECT C15 3 C10 C14 H151 CONECT O3 2 C13 HO3 CONECT O4 2 C2 H41 CONECT O5 2 C4 H51 CONECT H11 1 C1 CONECT H31 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT HO3 1 O3 CONECT H41 1 O4 CONECT H51 1 O5 END HET NAR 32 HETNAM NAR NARINGENIN FORMUL NAR C15 H12 O5 RESIDUE NAS 22 CONECT S 4 O1S O2S O3S C2 CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT C1 3 C2 C9 H1 CONECT C2 3 S C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT HOS3 1 O3S CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET NAS 22 HETNAM NAS 2-NAPHTHALENESULFONIC ACID FORMUL NAS C10 H8 O3 S1 RESIDUE NAT 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C2 N8 C12 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N10 S20 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 C12 C18 CONECT C12 3 C7 C11 C14 CONECT O13 2 C4 HO13 CONECT C14 3 C12 O15 O19 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C11 H181 H182 H183 CONECT O19 1 C14 CONECT S20 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT HN10 1 N10 CONECT HO13 1 O13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET NAT 36 HETSYN NAT MONASTROL HETNAM NAT ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TET HETNAM 2 NAT RAHYDROPYRIMIDINE-5-CARBOXYLATE FORMUL NAT C14 H16 N2 O3 S1 RESIDUE NAU 42 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 O4A O4B CONECT C5 4 C4 N2 C6 HC5 CONECT N2 3 C5 C10 HN2 CONECT C10 3 N2 C11 O10 CONECT C11 4 C10 H111 H112 H113 CONECT O10 1 C10 CONECT O6 2 C6 HO6 CONECT C6 4 C5 O6 C7 HC6 CONECT C7 4 C6 O7 C8 HC7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 HC8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 HC91 HC92 CONECT O9 2 C9 HO9 CONECT O4A 2 C4 HO4A CONECT O4B 2 C4 HO4B CONECT HO1B 1 O1B CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC5 1 C5 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO6 1 O6 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO9 1 O9 CONECT HO4A 1 O4A CONECT HO4B 1 O4B END HET NAU 42 HETNAM NAU 4,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDONONANOIC ACI HETNAM 2 NAU D FORMUL NAU C11 H21 N1 O9 RESIDUE NAV 39 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 HO1A CONECT O1B 1 C1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 3 C3 C5 O4 CONECT C5 4 C4 N2 C6 HC5 CONECT N2 3 C5 C10 HN2 CONECT C10 3 N2 C11 O10 CONECT C11 4 C10 H111 H112 H113 CONECT O10 1 C10 CONECT O6 2 C6 HO6 CONECT C6 4 C5 O6 C7 HC6 CONECT C7 4 C6 O7 C8 HC7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 HC8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 HC91 HC92 CONECT O9 2 C9 HO9 CONECT O4 1 C4 CONECT HO1A 1 O1A CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC5 1 C5 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO6 1 O6 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO9 1 O9 END HET NAV 39 HETNAM NAV 6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-4-OXONONANOIC HETNAM 2 NAV ACID FORMUL NAV C11 H19 N1 O8 RESIDUE NAW 10 CONECT NA 3 O1 O2 O3 CONECT O1 3 NA HO11 HO12 CONECT O2 3 NA HO21 HO22 CONECT O3 3 NA HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET NAW 10 HETNAM NAW SODIUM ION, 3 WATERS COORDINATED FORMUL NAW H6 Na1 O3 2- RESIDUE NAX 76 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HNO2 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H5'1 H5'2 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 4 C3N C5N H41N H42N CONECT C5N 4 C4N C6N H51N H52N CONECT C6N 4 N1N C5N O6N H6N CONECT O6N 2 C6N HO6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HNO2 1 O2N CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H41N 1 C4N CONECT H42N 1 C4N CONECT H51N 1 C5N CONECT H52N 1 C5N CONECT H6N 1 C6N CONECT HO6N 1 O6N END HET NAX 76 HETNAM NAX BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICOTINAMIDE ADENINE DI HETNAM 2 NAX NUCLEOTIDE FORMUL NAX C21 H31 N7 O15 P2 RESIDUE NAY 39 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 HO1A CONECT O1B 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 N C6 HC5 CONECT N 3 C5 C10 HN CONECT C10 3 N C11 O10 CONECT C11 4 C10 H111 H112 H113 CONECT O10 1 C10 CONECT O6 2 C6 HO6 CONECT C6 4 C5 O6 C7 HC6 CONECT C7 4 C6 O7 C8 HC7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 HC8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 HC91 HC92 CONECT O9 2 C9 HO9 CONECT HO1A 1 O1A CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HN 1 N CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO6 1 O6 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HO7 1 O7 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO9 1 O9 END HET NAY 39 HETNAM NAY 6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-2-OXONONANOIC HETNAM 2 NAY ACID FORMUL NAY C11 H19 N1 O8 RESIDUE NAZ 59 CONECT C1 4 N23 C32 H36 H37 CONECT O2 1 C22 CONECT C3 4 N4 C21 H38 H39 CONECT N4 3 C3 C5 H40 CONECT C5 4 N4 C6 H41 H42 CONECT C6 4 C5 C7 H43 H44 CONECT C7 3 C6 N18 O20 CONECT C8 3 C9 N10 N18 CONECT C9 3 C8 C11 H45 CONECT N10 2 C8 C12 CONECT C11 3 C9 C13 H46 CONECT C12 3 N10 C13 N17 CONECT C13 3 C11 C12 C15 CONECT C14 3 C15 C16 H47 CONECT C15 3 C13 C14 H48 CONECT C16 3 C14 N17 C19 CONECT N17 2 C12 C16 CONECT N18 3 C7 C8 H49 CONECT C19 4 C16 H50 H51 H52 CONECT O20 1 C7 CONECT C21 4 C3 C22 H53 H54 CONECT C22 3 O2 C21 N23 CONECT N23 3 C1 C22 H55 CONECT C24 3 C25 N26 O34 CONECT C25 3 C24 C27 H56 CONECT N26 3 C24 C28 H35 CONECT C27 3 C25 C29 H57 CONECT C28 3 N26 C29 N33 CONECT C29 3 C27 C28 C31 CONECT C30 3 C31 C32 H58 CONECT C31 3 C29 C30 H59 CONECT C32 3 C1 C30 N33 CONECT N33 2 C28 C32 CONECT O34 1 C24 CONECT H36 1 C1 CONECT H37 1 C1 CONECT H38 1 C3 CONECT H39 1 C3 CONECT H40 1 N4 CONECT H41 1 C5 CONECT H42 1 C5 CONECT H43 1 C6 CONECT H44 1 C6 CONECT H45 1 C9 CONECT H46 1 C11 CONECT H47 1 C14 CONECT H48 1 C15 CONECT H49 1 N18 CONECT H50 1 C19 CONECT H51 1 C19 CONECT H52 1 C19 CONECT H53 1 C21 CONECT H54 1 C21 CONECT H55 1 N23 CONECT H56 1 C25 CONECT H35 1 N26 CONECT H57 1 C27 CONECT H58 1 C30 CONECT H59 1 C31 END HET NAZ 59 HETSYN NAZ NAPHTYRIDINE-AZAQUINOLONE HETNAM NAZ N~3~-{3-[(7-METHYL-1,8-NAPHTHYRIDIN-2-YL)AMINO]-3-OXOPR HETNAM 2 NAZ OPYL}-N~1~-[(7-OXO-7,8-DIHYDRO-1,8-NAPHTHYRIDIN-2-YL)ME HETNAM 3 NAZ THYL]-BETA-ALANINAMIDE FORMUL NAZ C24 H25 N7 O3 RESIDUE NB1 33 CONECT C1 4 C2 O5 S1 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N2 S1 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT CM 4 C9 HMC1 HMC2 HMC3 CONECT N2 2 C2 C7 CONECT O3 2 C3 HA CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT S1 2 C1 C7 CONECT C9 4 C8 CM H9C1 H9C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O3 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET NB1 33 HETNAM NB1 (3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A- HETNAM 2 NB1 TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL FORMUL NB1 C10 H17 N1 O4 S1 RESIDUE NB8 52 CONECT O2P 2 P H2P CONECT P 4 O2P O1P O3P O5' CONECT O1P 1 P CONECT O3P 2 P C CONECT C 3 O3P O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG OAJ HD2 CONECT OAJ 2 ND2 HAJ CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HB CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HC CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61N H62N CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT H2P 1 O2P CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD2 1 ND2 CONECT HAJ 1 OAJ CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H2' 1 C2' CONECT HC 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61N 1 N6 CONECT H62N 1 N6 END HET NB8 52 HETNAM NB8 5'-O-[(R)-{[(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoyl HETNAM 2 NB8 ]oxy}(hydroxy)phosphoryl]adenosine FORMUL NB8 C14 H20 N7 O10 P1 RESIDUE NBA 40 CONECT O4 2 C4 HO4 CONECT C4 4 O4 C5 O4L HC4 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 N7 HC61 HC62 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 HN51 CONECT C16 4 N15 H161 H162 H163 CONECT O4L 2 C4 HOL4 CONECT HO4 1 O4 CONECT HC4 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HN7 1 N7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN51 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HOL4 1 O4L END HET NBA 40 HETNAM NBA 3-[(3-{[3-(METHYLAMINO)PROPYL]AMINO}PROPYL)AMINO]PROPAN HETNAM 2 NBA E-1,1-DIOL FORMUL NBA C10 H25 N3 O2 RESIDUE NBB 29 CONECT O1S 1 S CONECT S 4 O1S O2S N10 C4 CONECT O2S 1 S CONECT N10 3 S C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C4 3 S C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 END HET NBB 29 HETNAM NBB N-BUTYL-BENZENESULFONAMIDE FORMUL NBB C10 H15 N1 O2 S1 RESIDUE NBC 97 CONECT P31 4 O33 O34 O23 O32 CONECT O33 2 P31 H28 CONECT O34 1 P31 CONECT O23 2 P31 C19 CONECT C19 4 O23 C18 H29 H30 CONECT C18 4 C19 O22 C17 H36 CONECT O22 2 C18 C15 CONECT C15 4 O22 N9 C16 H37 CONECT N9 3 C15 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H39 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H40 H41 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H38 CONECT C16 4 C15 O20 C17 H34 CONECT O20 2 C16 H35 CONECT C17 4 C18 C16 O21 H31 CONECT O21 2 C17 P39 CONECT P39 4 O21 O40 O41 O42 CONECT O40 1 P39 CONECT O41 2 P39 H33 CONECT O42 2 P39 H32 CONECT O32 2 P31 P35 CONECT P35 4 O32 O36 O37 O38 CONECT O36 1 P35 CONECT O37 2 P35 H27 CONECT O38 2 P35 C46 CONECT C46 4 O38 C45 H25 H26 CONECT C45 4 C46 C53 C57 C44 CONECT C53 4 C45 H22 H23 H24 CONECT C57 4 C45 H19 H20 H21 CONECT C44 4 C45 O52 C43 H18 CONECT O52 2 C44 H17 CONECT C43 3 C44 O51 N68 CONECT O51 1 C43 CONECT N68 3 C43 C62 H16 CONECT C62 4 N68 C61 H14 H15 CONECT C61 4 C62 C69 H12 H13 CONECT C69 3 C61 O72 N71 CONECT O72 1 C69 CONECT N71 3 C69 C74 H11 CONECT C74 4 N71 C73 H91 H10 CONECT C73 4 C74 S81 H71 H81 CONECT S81 2 C73 C1' CONECT C1' 3 S81 O1' C2' CONECT O1' 1 C1' CONECT C2' 4 C1' C3' H51 H61 CONECT C3' 4 C2' C4' H31A H41A CONECT C4' 4 C3' N5' H11A H21A CONECT N5' 3 C4' O2' O3' CONECT O2' 1 N5' CONECT O3' 1 N5' CONECT H28 1 O33 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H36 1 C18 CONECT H37 1 C15 CONECT H39 1 C2 CONECT H40 1 N6 CONECT H41 1 N6 CONECT H38 1 C8 CONECT H34 1 C16 CONECT H35 1 O20 CONECT H31 1 C17 CONECT H33 1 O41 CONECT H32 1 O42 CONECT H27 1 O37 CONECT H25 1 C46 CONECT H26 1 C46 CONECT H22 1 C53 CONECT H23 1 C53 CONECT H24 1 C53 CONECT H19 1 C57 CONECT H20 1 C57 CONECT H21 1 C57 CONECT H18 1 C44 CONECT H17 1 O52 CONECT H16 1 N68 CONECT H14 1 C62 CONECT H15 1 C62 CONECT H12 1 C61 CONECT H13 1 C61 CONECT H11 1 N71 CONECT H91 1 C74 CONECT H10 1 C74 CONECT H71 1 C73 CONECT H81 1 C73 CONECT H51 1 C2' CONECT H61 1 C2' CONECT H31A 1 C3' CONECT H41A 1 C3' CONECT H11A 1 C4' CONECT H21A 1 C4' END HET NBC 97 HETNAM NBC S-4-NITROBUTYRYL-COA FORMUL NBC C25 H41 N8 O19 P3 S1 RESIDUE NBD 84 CONECT PA 4 O11 O12 O5B O3 CONECT O11 1 PA CONECT O12 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A CB1 H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O13 O14 O5D CONECT O13 1 PN CONECT O14 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT CB1 4 N6A CB2 HB11 HB12 CONECT CB2 3 CB1 CB3 CB7 CONECT CB3 3 CB2 CB4 HB3 CONECT CB7 3 CB2 CB6 HB7 CONECT CB4 3 CB3 CB5 HB4 CONECT CB6 3 CB7 CB5 HB6 CONECT CB5 3 CB4 CB6 HB5 CONECT HOA2 1 O12 CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB3 1 CB3 CONECT HB7 1 CB7 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HB5 1 CB5 END HET NBD 84 HETNAM NBD N6-BENZYL-NICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL NBD C28 H33 N7 O14 P2 RESIDUE NBE 13 CONECT C1 3 N C2 C6 CONECT N 2 C1 O CONECT O 1 N CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET NBE 13 HETNAM NBE NITROSOBENZENE FORMUL NBE C6 H5 N1 O1 RESIDUE NBF 36 CONECT C25 4 C24 H251 H252 H253 CONECT C24 4 C25 O23 H241 H242 CONECT O23 2 C24 C15 CONECT C15 3 O23 C13 C21 CONECT C13 3 C15 C11 C14 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT N10 3 C11 C7 H10 CONECT C7 4 N10 B H71 H72 CONECT B 3 C7 O1 O2 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT C14 3 C13 C16 C17 CONECT C16 3 C14 C18 C19 CONECT C18 3 C16 C20 H18 CONECT C20 3 C18 C22 H20 CONECT C22 3 C20 C17 H22 CONECT C17 3 C14 C22 H17 CONECT C19 3 C16 C21 H19 CONECT C21 3 C15 C19 H21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H10 1 N10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 END HET NBF 36 HETNAM NBF [(2-ETHOXY-1-NAPHTHOYL)AMINO]METHYLBORONIC ACID FORMUL NBF C14 H16 B1 N1 O4 RESIDUE NBG 30 CONECT C1 4 C2 N1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N1 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N1 3 C1 C7 HN1 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NBG 30 HETNAM NBG 1-N-ACETYL-BETA-D-GLUCOSAMINE FORMUL NBG C8 H15 N1 O6 RESIDUE NBH 65 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 H4 H5 CONECT C03 4 C02 N04 H6 H7 CONECT N04 3 C03 C05 C12 CONECT C05 4 N04 C06 H9 H10 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H11 CONECT C08 3 C07 C09 H12 CONECT C09 3 C08 C10 H13 CONECT C10 3 C09 C11 H14 CONECT C11 3 C06 C10 H15 CONECT C12 4 N04 C13 H16 H17 CONECT C13 3 C12 C14 C33 CONECT C14 3 C13 C15 H18 CONECT C15 3 C14 C16 H19 CONECT C16 3 C15 N17 C32 CONECT N17 3 C16 C18 H20 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 H21 H22 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H23 CONECT C23 3 C22 C24 H24 CONECT C24 3 C23 C25 S27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT S27 4 C24 O28 O29 C30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT C30 4 S27 C31 H27 H28 CONECT C31 4 C30 H29 H30 H31 CONECT C32 3 C16 C33 H32 CONECT C33 3 C13 C32 H33 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C03 CONECT H7 1 C03 CONECT H9 1 C05 CONECT H10 1 C05 CONECT H11 1 C07 CONECT H12 1 C08 CONECT H13 1 C09 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 N17 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C31 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET NBH 65 HETNAM NBH N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsu HETNAM 2 NBH lfonyl)phenyl]acetamide FORMUL NBH C27 H32 N2 O3 S1 RESIDUE NBI 28 CONECT C1 3 C2 N2 C6 CONECT N1 3 C7 C8 HN1 CONECT O1 1 C7 CONECT C2 3 C1 C3 C7 CONECT N2 3 C1 O2 O3 CONECT O2 1 N2 CONECT C3 3 C2 C4 H3 CONECT O3 1 N2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 O1 C2 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET NBI 28 HETNAM NBI 2-nitro-N-phenylbenzamide FORMUL NBI C13 H10 N2 O3 RESIDUE NBL 52 CONECT C1 4 C2 H11 H12A H13A CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 N6 C17 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C5 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 H19 CONECT C20 4 N19 C21 C24 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 C25 CONECT C24 4 C20 N23 H241 H242 CONECT C25 2 N23 N26 CONECT N26 1 C25 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 END HET NBL 52 HETNAM NBL N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-Y HETNAM 2 NBL L]-L-LEUCINAMIDE FORMUL NBL C19 H26 N4 O3 RESIDUE NBN 15 CONECT C 1 N CONECT N 2 C C1 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET NBN 15 HETNAM NBN N-BUTYL ISOCYANIDE FORMUL NBN C5 H9 N1 RESIDUE NBO 33 CONECT C1 4 C2 H1 H1A H1B CONECT O1 1 C2 CONECT C2 3 C1 O1 C3 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C1' H4 H4A CONECT C10' 3 C1' C9' H10' CONECT C1' 3 C4 C10' C2' CONECT C11' 4 O2' H11' H11A H11B CONECT C2' 3 C1' C3' H2' CONECT O2' 2 C11' C6' CONECT C3' 3 C2' C4' C8' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 O2' C5' C7' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C3' C7' C9' CONECT C9' 3 C10' C8' H9' CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H10' 1 C10' CONECT H11' 1 C11' CONECT H11A 1 C11' CONECT H11B 1 C11' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H7' 1 C7' CONECT H9' 1 C9' END HET NBO 33 HETSYN NBO 4-(6-methoxynaphthalen-2-yl)butan-2-one HETNAM NBO nabumetone FORMUL NBO C15 H16 O2 RESIDUE NBP 76 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A BR8 N7A CONECT BR8 1 C8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HOP2 1 O2X CONECT HOP3 1 O3X END HET NBP 76 HETNAM NBP NICOTINAMIDE 8-BROMO-ADENINE DINUCLEOTIDE PHOSPHATE FORMUL NBP C21 H27 Br1 N7 O17 P3 RESIDUE NBQ 53 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CQ1 HB2 HB3 CONECT CQ1 3 CB CQ2 CQ6 CONECT CQ2 3 CQ1 OQ2 CQ3 CONECT OQ2 2 CQ2 HQ2 CONECT CQ3 3 CQ2 CQ4 HQ3 CONECT CQ4 3 CQ3 OQ4 CQ5 CONECT OQ4 2 CQ4 HQ4 CONECT CQ5 3 CQ4 CQ6 NQ5 CONECT CQ6 3 CQ1 CQ5 HQ6 CONECT NQ5 3 CQ5 CAD HQ5 CONECT CAD 3 NQ5 CAC CAE CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC OAA HAB CONECT OAA 1 CAB CONECT CAE 4 CAD OAF HAE1 HAE2 CONECT OAF 2 CAE CAG CONECT CAG 3 OAF CAP CAH CONECT CAP 3 CAG CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAO CAM CAI CONECT CAM 3 CAN CAL HAM CONECT CAI 3 CAN CAH CAJ CONECT CAH 3 CAG CAI HAH CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAM CAK HAL CONECT C 3 CA OXT O CONECT OXT 2 C HO CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HQ2 1 OQ2 CONECT HQ3 1 CQ3 CONECT HQ4 1 OQ4 CONECT HQ6 1 CQ6 CONECT HQ5 1 NQ5 CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HO 1 OXT END HET NBQ 53 HETNAM NBQ 2-HYDROXY-5-({1-[(2-NAPHTHYLOXY)METHYL]-3-OXOPROP-1-ENY HETNAM 2 NBQ L}AMINO)TYROSINE FORMUL NBQ C23 H22 N2 O6 RESIDUE NBS 55 CONECT PB 4 O4P O5P O6P O3P CONECT O4P 2 PB HOP4 CONECT O5P 2 PB HOP5 CONECT O6P 1 PB CONECT PA 4 O1P O2P O3P O5' CONECT O1P 2 PA HOP1 CONECT O2P 1 PA CONECT O3P 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 CB1 H6 CONECT CB1 4 N6 CB2 HB11 HB12 CONECT CB2 3 CB1 CB3 CB7 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB7 HB6 CONECT CB7 3 CB2 CB6 HB7 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT HOP4 1 O4P CONECT HOP5 1 O5P CONECT HOP1 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6 1 N6 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB7 1 CB7 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' END HET NBS 55 HETNAM NBS N6-BENZYL ADENOSINE-5'-DIPHOSPHATE FORMUL NBS C17 H21 N5 O10 P2 RESIDUE NBT 16 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 NCG H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT O15 1 NCG CONECT O16 1 NCG CONECT NCG 3 C2 O15 O16 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 END HET NBT 16 HETNAM NBT (2S)-2-NITROBUTANE FORMUL NBT C4 H9 N1 O2 RESIDUE NBU 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET NBU 14 HETNAM NBU N-BUTANE FORMUL NBU C4 H10 RESIDUE NBV 36 CONECT O9 2 C12 H9 CONECT C12 4 O9 C11 H121 H122 CONECT C11 4 C12 C10 N1 H11 CONECT C10 4 C11 O1 C9 H10 CONECT O1 2 C10 H1 CONECT C9 4 C10 O8 C8 HA CONECT O8 2 C9 H8 CONECT C8 4 C9 O7 C7 HB CONECT O7 2 C8 H7 CONECT N1 3 C11 C7 C13 CONECT C7 4 C8 N1 H7C1 H7C2 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H9 1 O9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H1 1 O1 CONECT HA 1 C9 CONECT H8 1 O8 CONECT HB 1 C8 CONECT H7 1 O7 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET NBV 36 HETNAM NBV (2R,3R,4R,5S)-1-BUTYL-2-(HYDROXYMETHYL)PIPERIDINE-3,4,5 HETNAM 2 NBV -TRIOL FORMUL NBV C10 H21 N1 O4 RESIDUE NBX 43 CONECT O5 2 C1 C5 CONECT C1 4 O5 C2 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N3 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N3 3 C12 HN3 HN3A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HN3A 1 N3 END HET NBX 43 HETNAM NBX N-{[(4-aminophenyl)carbonyl]carbamoyl}-beta-D-glucopyra HETNAM 2 NBX nosylamine FORMUL NBX C14 H19 N3 O7 RESIDUE NBY 43 CONECT O5 2 C1 C5 CONECT C1 4 O5 C2 N1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 O6 H16 H26 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N3 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N3 3 C12 O9 O10 CONECT O9 1 N3 CONECT O10 1 N3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET NBY 43 HETNAM NBY N-{[(4-nitrophenyl)carbonyl]carbamoyl}-beta-D-glucopyra HETNAM 2 NBY nosylamine FORMUL NBY C14 H17 N3 O9 RESIDUE NBZ 14 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N1 CONECT N1 3 C6 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET NBZ 14 HETNAM NBZ NITROBENZENE FORMUL NBZ C6 H5 N1 O2 RESIDUE NC 7 CONECT N 3 C1 HN HN1 CONECT C1 4 N H11 H12 H13 CONECT HN 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN1 1 N END HET NC 7 HETNAM NC METHYLAMINE GROUP FORMUL NC C1 H5 N1 RESIDUE NC1 63 CONECT S1 2 C2 C6 CONECT C2 4 S1 N3 C9 H9 CONECT N3 3 C2 C4 H8 CONECT C4 3 N3 C5 C19 CONECT C5 3 C4 C6 C22 CONECT C6 4 S1 C5 H6 H7 CONECT C7 3 O8 C9 OG CONECT O8 1 C7 CONECT C9 4 C2 C7 N10 H10 CONECT N10 3 C9 C11 H11 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H12 H13 CONECT C14 3 C13 S15 C18 CONECT S15 2 C14 C16 CONECT C16 3 S15 C17 H14 CONECT C17 3 C16 C18 H15 CONECT C18 3 C14 C17 H16 CONECT C19 3 C4 O20 O21 CONECT O20 1 C19 CONECT O21 1 C19 CONECT C22 3 C5 C23 H5 CONECT C23 3 C22 C24 H4 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 N30 CONECT C26 3 C25 C27 H1 CONECT C27 3 C26 C28 N33 CONECT C28 3 C27 C29 HC28 CONECT C29 3 C24 C28 H3 CONECT N30 3 C25 O31 O32 CONECT O31 1 N30 CONECT O32 1 N30 CONECT N33 3 C27 O34 O35 CONECT O34 1 N33 CONECT O35 1 N33 CONECT N 3 CA H H2 CONECT CA 4 N CB C H19 CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 C7 CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT H9 1 C2 CONECT H8 1 N3 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H10 1 C9 CONECT H11 1 N10 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H5 1 C22 CONECT H4 1 C23 CONECT H1 1 C26 CONECT HC28 1 C28 CONECT H3 1 C29 CONECT H 1 N CONECT H2 1 N CONECT H19 1 CA CONECT HB2 1 CB CONECT HB3 1 CB END HET NC1 63 HETNAM NC1 NITROCEFIN ACYL-SERINE FORMUL NC1 C24 H21 N5 O11 S2 2- RESIDUE NC2 65 CONECT S1 2 C2 C6 CONECT C2 4 S1 N3 C9 H2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 C19 CONECT C5 3 C4 C6 C22 CONECT C6 4 S1 C5 H6C1 H6C2 CONECT C7 3 O8 C9 OG CONECT O8 1 C7 CONECT C9 4 C2 C7 N10 H9 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 S15 C18 CONECT S15 2 C14 C16 CONECT C16 3 S15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 3 C4 O20 O21 CONECT O1 1 C CONECT O20 2 C19 H20 CONECT O21 1 C19 CONECT C22 3 C5 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 N30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 N33 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT N30 3 C25 O31 O32 CONECT O31 1 N30 CONECT O32 1 N30 CONECT N33 3 C27 O34 O35 CONECT O34 1 N33 CONECT O35 1 N33 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 C7 CB CONECT O 2 C H CONECT C 3 O1 CA O CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 O20 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H 1 O END HET NC2 65 HETNAM NC2 NITROCEFIN ACYL-SERINE FORMUL NC2 C24 H23 N5 O11 S2 RESIDUE NC3 30 CONECT C1 4 N2 C10 C14 H1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 O8 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 3 C5 O7 O9 CONECT O7 2 C6 HO7 CONECT O8 1 C3 CONECT O9 1 C6 CONECT C10 4 C1 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C1 C13 H141 H142 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO7 1 O7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET NC3 30 HETSYN NC3 4-(3-CYCLOHEXYLURIEDO)-ETHANOIC ACID HETNAM NC3 N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE FORMUL NC3 C9 H16 N2 O3 RESIDUE NC4 36 CONECT C1 4 N2 C12 C16 H1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 O9 O11 CONECT O9 2 C8 HO9 CONECT O10 1 C3 CONECT O11 1 C8 CONECT C12 4 C1 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C1 C15 H161 H162 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO9 1 O9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET NC4 36 HETSYN NC4 4-(3-CYCLOHEXYLURIEDO)-BUTYRIC ACID HETNAM NC4 4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID FORMUL NC4 C11 H20 N2 O3 RESIDUE NC5 85 CONECT O39 1 C9 CONECT C9 3 O39 C10 N7 CONECT C10 4 C9 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C18 C36 CONECT C18 4 N16 C20 C27 H18 CONECT C20 4 C18 C23 H20 H20A CONECT C23 4 C20 H23 H23A H23B CONECT C27 4 C18 C30 H27 H27A CONECT C30 4 C27 C33 H30 H30A CONECT C33 4 C30 C36 H33 H33A CONECT C36 4 N16 C33 H36 H36A CONECT N7 3 C9 C6 HN7 CONECT C6 3 N7 C40 C4 CONECT C40 3 C6 C42 H40 CONECT C42 3 C40 C44 H42 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 N1 C44 CONECT N1 2 C3 C87 CONECT C44 3 C42 C3 C45 CONECT C45 3 C44 C2 H45 CONECT C2 3 C45 C47 C87 CONECT C47 3 C2 C49 H47 CONECT C49 3 C47 C51 H49 CONECT C51 3 C49 C85 N52 CONECT C85 3 C51 C87 H85 CONECT C87 3 N1 C2 C85 CONECT N52 3 C51 C54 HN52 CONECT C54 3 N52 O84 C55 CONECT O84 1 C54 CONECT C55 4 C54 C58 H55 H55A CONECT C58 4 C55 N61 H58 H58A CONECT N61 3 C58 C63 C75 CONECT C63 4 N61 C77 C66 H63 CONECT C77 4 C63 C80 H77 H77A CONECT C80 4 C77 H80 H80A H80B CONECT C66 4 C63 C69 H66 H66A CONECT C69 4 C66 C72 H69 H69A CONECT C72 4 C69 C75 H72 H72A CONECT C75 4 N61 C72 H75 H75A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HN7 1 N7 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H4 1 C4 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H85 1 C85 CONECT HN52 1 N52 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H63 1 C63 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H80B 1 C80 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H75 1 C75 CONECT H75A 1 C75 END HET NC5 85 HETNAM NC5 3-[(2R)-2-ethylpiperidin-1-yl]-N-[6-({3-[(2S)-2-ethylpi HETNAM 2 NC5 peridin-1-yl]propanoyl}amino)acridin-3-yl]propanamide FORMUL NC5 C33 H45 N5 O2 RESIDUE NC6 42 CONECT C1 4 N2 C14 C18 H1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C11 H91 H92 CONECT O10 1 C3 CONECT C11 3 C9 O12 O13 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT C14 4 C1 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C1 C17 H181 H182 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 END HET NC6 42 HETSYN NC6 4-(3-CYCLOHEXYLURIEDO)-HEXANOIC ACID HETNAM NC6 6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID FORMUL NC6 C13 H24 N2 O3 RESIDUE NC7 45 CONECT C1 4 N2 C15 C19 H1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C11 H91 H92 CONECT O10 1 C3 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 O13 O14 CONECT O13 2 C12 H13 CONECT O14 1 C12 CONECT C15 4 C1 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C1 C18 H191 H192 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET NC7 45 HETSYN NC7 4-(3-CYCLOHEXYLURIEDO)-HEPTANOIC ACID HETNAM NC7 7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID FORMUL NC7 C14 H26 N2 O3 RESIDUE NC8 72 CONECT C1 4 N1 C14 H11 H21 CONECT N1 4 C1 C2 H1N1 H2N1 CONECT O1 1 C7 CONECT BR1 1 C17 CONECT C2 4 N1 C3 H12 H22 CONECT N2 3 C4 C5 C7 CONECT O2 2 C11 C12 CONECT C3 4 C2 C4 C9 H3 CONECT N3 3 C22 H1N3 H2N3 CONECT O3 1 C12 CONECT C4 4 N2 C3 H14 H24 CONECT N4 3 C27 H1N4 H2N4 CONECT C5 4 N2 C6 H15 H25 CONECT C6 3 C5 C20 C24 CONECT C7 3 O1 N2 C30 CONECT C8 3 C25 C29 C30 CONECT C9 4 C3 C10 H19 H29 CONECT C10 3 C9 C11 C14 CONECT C11 4 O2 C10 H111 H211 CONECT C12 3 O2 O3 C13 CONECT C13 3 C12 C15 C19 CONECT C14 3 C1 C10 H14A CONECT C15 3 C13 C16 H15A CONECT C16 3 C15 C17 H16 CONECT C17 3 BR1 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19A CONECT C20 3 C6 C21 H20 CONECT C21 3 C20 C22 H21A CONECT C22 3 N3 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C6 C23 H24A CONECT C25 3 C8 C26 H25A CONECT C26 3 C25 C27 H26 CONECT C27 3 N4 C26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C8 C28 H29A CONECT C30 4 C7 C8 H130 H230 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H1N3 1 N3 CONECT H2N3 1 N3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H1N4 1 N4 CONECT H2N4 1 N4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H14A 1 C14 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24A 1 C24 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29A 1 C29 CONECT H130 1 C30 CONECT H230 1 C30 END HET NC8 72 HETNAM NC8 (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}me HETNAM 2 NC8 thyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydr HETNAM 3 NC8 o-1H-azepinium FORMUL NC8 C30 H34 Br1 N4 O3 1+ RESIDUE NC9 60 CONECT C1 4 N1 C14 H11 H21 CONECT N1 4 C1 C2 H1N1 H2N1 CONECT O1 1 C7 CONECT C2 4 N1 C3 H12 H22 CONECT N2 3 C4 C5 C7 CONECT O2 2 C11 HO2 CONECT C3 4 C2 C4 C9 H3 CONECT N3 3 C22 H1N3 H2N3 CONECT C4 4 N2 C3 H14 H24 CONECT N4 3 C27 H1N4 H2N4 CONECT C5 4 N2 C6 H15 H25 CONECT C6 3 C5 C20 C24 CONECT C7 3 O1 N2 C30 CONECT C8 3 C25 C29 C30 CONECT C9 4 C3 C10 H19 H29 CONECT C10 3 C9 C11 C14 CONECT C11 4 O2 C10 H111 H211 CONECT C14 3 C1 C10 H14A CONECT C20 3 C6 C21 H20 CONECT C21 3 C20 C22 H21A CONECT C22 3 N3 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C6 C23 H24A CONECT C25 3 C8 C26 H25A CONECT C26 3 C25 C27 H26 CONECT C27 3 N4 C26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C8 C28 H29A CONECT C30 4 C7 C8 H130 H230 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H1N3 1 N3 CONECT H2N3 1 N3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H1N4 1 N4 CONECT H2N4 1 N4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H14A 1 C14 CONECT H20 1 C20 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24A 1 C24 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29A 1 C29 CONECT H130 1 C30 CONECT H230 1 C30 END HET NC9 60 HETNAM NC9 (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}me HETNAM 2 NC9 thyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium FORMUL NC9 C23 H31 N4 O2 1+ RESIDUE NCA 15 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C3 O7 N7 CONECT O7 1 C7 CONECT N7 3 C7 HN71 HN72 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET NCA 15 HETNAM NCA NICOTINAMIDE FORMUL NCA C6 H6 N2 O1 RESIDUE NCB 17 CONECT N 3 CA C3 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA HB3 HB2 HB1 CONECT O3 1 C3 CONECT C3 3 N O3 N2 CONECT N2 3 C3 H22 H21 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB3 1 CB CONECT HB2 1 CB CONECT HB1 1 CB CONECT H22 1 N2 CONECT H21 1 N2 END HET NCB 17 HETNAM NCB N-CARBAMOYL-ALANINE FORMUL NCB C4 H8 N2 O3 RESIDUE NCC 72 CONECT O3P 2 P H3P CONECT P 4 O3P O2P O1P O5' CONECT O2P 2 P C10 CONECT O1P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT C9 3 O1B O1A C10 CONECT O1B 2 C9 H1B CONECT O1A 1 C9 CONECT C10 4 O2P C9 O6 C20 CONECT O6 2 C10 C12 CONECT C12 4 O6 C13 C16 H12 CONECT C13 4 C12 O7 C14 H13 CONECT O7 2 C13 HO7 CONECT C14 4 C13 O8 C15 H14 CONECT O8 2 C14 HO8 CONECT C15 4 C14 O9 H151 H152 CONECT O9 2 C15 HO9 CONECT C16 4 C12 N5 C19 H16 CONECT N5 3 C16 C17 HN5 CONECT C17 3 N5 O10 C18 CONECT O10 1 C17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C16 O4 C20 H19 CONECT O4 2 C19 HO4 CONECT C20 4 C10 C19 H201 H202 CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1B 1 O1B CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT HO8 1 O8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO9 1 O9 CONECT H16 1 C16 CONECT HN5 1 N5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT HO4 1 O4 CONECT H201 1 C20 CONECT H202 1 C20 END HET NCC 72 HETNAM NCC CYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID FORMUL NCC C20 H31 N4 O16 P1 RESIDUE NCD 20 CONECT C6 4 C61 N1 C5 H61 CONECT C61 3 C6 O61 O62 CONECT O61 2 C61 H611 CONECT O62 1 C61 CONECT N1 3 C6 C2 H11 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 H31 H32 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 O4 O5 CONECT O4 1 C4 CONECT O5 2 C4 HO51 CONECT H61 1 C6 CONECT H611 1 O61 CONECT H11 1 N1 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO51 1 O5 END HET NCD 20 HETNAM NCD N-CARBAMOYL-L-ASPARTATE FORMUL NCD C5 H8 N2 O5 RESIDUE NCE 69 CONECT C75 4 C72 N61 H75 H75A CONECT C72 4 C75 O32 H72 H72A CONECT O32 2 C72 C66 CONECT C66 4 O32 C63 H66 H66A CONECT C63 4 C66 N61 H63 H63A CONECT N61 3 C75 C63 C58 CONECT C58 4 N61 C55 H58 H58A CONECT C55 4 C58 C54 H55 H55A CONECT C54 3 C55 O84 N52 CONECT O84 1 C54 CONECT N52 3 C54 C51 HN52 CONECT C51 3 N52 C85 C49 CONECT C85 3 C51 C87 H85 CONECT C49 3 C51 C47 H49 CONECT C47 3 C49 C2 H47 CONECT C2 3 C47 C45 C87 CONECT C45 3 C2 C44 H45 CONECT C87 3 C85 C2 N1 CONECT N1 2 C87 C3 CONECT C3 3 N1 C4 C44 CONECT C4 3 C3 C6 H4 CONECT C44 3 C45 C3 C42 CONECT C42 3 C44 C40 H42 CONECT C40 3 C42 C6 H40 CONECT C6 3 C4 C40 N7 CONECT N7 3 C6 C9 HN7 CONECT C9 3 N7 O39 C10 CONECT O39 1 C9 CONECT C10 4 C9 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C36 C18 CONECT C36 4 N16 C33 H36 H36A CONECT C33 4 C36 O12 H33 H33A CONECT O12 2 C33 C27 CONECT C27 4 O12 C18 H27 H27A CONECT C18 4 N16 C27 H18 H18A CONECT H75 1 C75 CONECT H75A 1 C75 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT HN52 1 N52 CONECT H85 1 C85 CONECT H49 1 C49 CONECT H47 1 C47 CONECT H45 1 C45 CONECT H4 1 C4 CONECT H42 1 C42 CONECT H40 1 C40 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H18 1 C18 CONECT H18A 1 C18 END HET NCE 69 HETSYN NCE N,N'-acridine-3,6-diylbis(3-morpholin-4-ylpropanamide) HETNAM NCE 3,6-Bis[(3-morpholinopropionamido)] acridine FORMUL NCE C27 H33 N5 O4 RESIDUE NCF 35 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4A CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9 H8 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4A 1 O4A CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET NCF 35 HETSYN NCF NITROCEFIN HETNAM NCF (2R)-2-{(1R)-2-OXO-1-[(2-THIENYLACETYL)AMINO]ETHYL}-5,6 HETNAM 2 NCF -DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID FORMUL NCF C13 H14 N2 O4 S2 RESIDUE NCG 120 CONECT C1 3 C2 C6 C12 CONECT C2 3 C1 C3 H8 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 C10 CONECT C7 3 C3 C8 H6 CONECT C8 3 C7 C9 H5 CONECT C9 4 C4 C8 C13 O29 CONECT C10 4 C6 C11 SG H12 CONECT C11 4 C10 C12 O26 H11 CONECT C12 4 C1 C11 OXX H10 CONECT C13 4 C9 O14 C17 H13 CONECT O14 2 C13 C15 CONECT C15 3 O14 O16 O19 CONECT O16 2 C15 C17 CONECT C17 4 C13 O16 H14A H14B CONECT O19 1 C15 CONECT O26 2 C11 C27 CONECT C27 3 O26 O28 C68 CONECT O28 1 C27 CONECT O29 2 C9 H66 CONECT C68 3 C27 C71 C75 CONECT C69 3 C70 C74 O87 CONECT C70 3 C69 C71 H8B CONECT C71 3 C68 C70 C72 CONECT C72 3 C71 C73 C77 CONECT C73 3 C72 C74 C83 CONECT C74 3 C69 C73 H6B CONECT C75 3 C68 C76 O82 CONECT C76 3 C75 C77 H3B CONECT C77 3 C72 C76 H4B CONECT O82 2 C75 H92 CONECT C83 4 C73 HNM1 HNM2 HNM3 CONECT O87 2 C69 C88 CONECT C88 4 O87 H7M1 H7M2 H7M3 CONECT C94 4 C95 C98 NX0 H2' CONECT C95 4 C94 O96 OXX H1' CONECT O96 2 C95 C97 CONECT C97 4 O96 C99 CXU H5' CONECT C98 4 C94 C99 OXA H3' CONECT C99 4 C97 C98 OXS H4' CONECT OXS 2 C99 H104 CONECT CXU 4 C97 HFM1 HFM2 HFM3 CONECT OXX 2 C12 C95 CONECT NX0 3 C94 CX2 H108 CONECT CX2 4 NX0 H2M1 H2M2 H2M3 CONECT OXA 2 C98 H120 CONECT N 3 CA C20 H9 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 C10 CB CONECT C 3 CA O5 N1 CONECT O5 1 C CONECT N1 3 C C21 H3 CONECT C21 4 N1 C22 H1 H7 CONECT C22 3 C21 O2 O3 CONECT O2 1 C22 CONECT O3 2 C22 H4 CONECT C20 3 N O34 C18 CONECT O34 1 C20 CONECT C18 4 C20 C14 H14 H15 CONECT C14 4 C18 C16 H16 H17 CONECT C16 4 C14 C19 N2 H18 CONECT C19 3 C16 O1 O4 CONECT O1 1 C19 CONECT O4 2 C19 H21 CONECT N2 3 C16 H19 H20 CONECT H8 1 C2 CONECT H2 1 C5 CONECT H6 1 C7 CONECT H5 1 C8 CONECT H12 1 C10 CONECT H11 1 C11 CONECT H10 1 C12 CONECT H13 1 C13 CONECT H14A 1 C17 CONECT H14B 1 C17 CONECT H66 1 O29 CONECT H8B 1 C70 CONECT H6B 1 C74 CONECT H3B 1 C76 CONECT H4B 1 C77 CONECT H92 1 O82 CONECT HNM1 1 C83 CONECT HNM2 1 C83 CONECT HNM3 1 C83 CONECT H7M1 1 C88 CONECT H7M2 1 C88 CONECT H7M3 1 C88 CONECT H2' 1 C94 CONECT H1' 1 C95 CONECT H5' 1 C97 CONECT H3' 1 C98 CONECT H4' 1 C99 CONECT H104 1 OXS CONECT HFM1 1 CXU CONECT HFM2 1 CXU CONECT HFM3 1 CXU CONECT H108 1 NX0 CONECT H2M1 1 CX2 CONECT H2M2 1 CX2 CONECT H2M3 1 CX2 CONECT H120 1 OXA CONECT H9 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H3 1 N1 CONECT H1 1 C21 CONECT H7 1 C21 CONECT H4 1 O3 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H21 1 O4 CONECT H19 1 N2 CONECT H20 1 N2 END HET NCG 120 HETSYN NCG NCSI-GLU, NEOCARZINOSTATIN-GLUTATHIONE CHROMOPHORE HETNAM NCG [(R)-4-((1,3-DIOXOLANE-2-OXY)-4-(S)-YL)-4-HYDROXY]-(R)- HETNAM 2 NCG 10-(2-METHYLAMINO-5-METHYL-2,6-DIDEOXYGALACTOPYRANOSYL- HETNAM 3 NCG OXY)-(R)-11-(2-HYDROXY-5-METHYL-7-METHOXY-1-NAPHTHOYL-O HETNAM 4 NCG XY)-(R)-12-S-GLUTATHIONYL-4,10,11,12-TETRAHYDROINDACENE FORMUL NCG C45 H52 N4 O18 S1 RESIDUE NCH 38 CONECT O4 1 P1 CONECT P1 4 O4 O1 O3 O2 CONECT O1 2 P1 HO1 CONECT O3 2 P1 C4A CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 H11 H12 CONECT C2 4 C1 N1 H21 H22 CONECT N1 4 C2 C3 C5 C4 CONECT C3 4 N1 H31 H32 H33 CONECT C5 4 N1 H51 H52 H53 CONECT C4 4 N1 H41 H42 H43 CONECT C1A 3 N1A C2A C6A CONECT N1A 3 C1A O1N O2N CONECT O1N 1 N1A CONECT O2N 1 N1A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 O3 C3A C5A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H5A 1 C5A CONECT H6A 1 C6A END HET NCH 38 HETNAM NCH P-NITROPHENYL-PHOSPHOCHOLINE FORMUL NCH C11 H18 N2 O6 P1 1+ RESIDUE NCI 85 CONECT O39 1 C9 CONECT C9 3 O39 C10 N7 CONECT C10 4 C9 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C18 C36 CONECT C18 4 N16 C20 C27 H18 CONECT C20 4 C18 C23 H20 H20A CONECT C23 4 C20 H23 H23A H23B CONECT C27 4 C18 C30 H27 H27A CONECT C30 4 C27 C33 H30 H30A CONECT C33 4 C30 C36 H33 H33A CONECT C36 4 N16 C33 H36 H36A CONECT N7 3 C9 C6 HN7 CONECT C6 3 N7 C40 C4 CONECT C40 3 C6 C42 H40 CONECT C42 3 C40 C44 H42 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 N1 C44 CONECT N1 2 C3 C87 CONECT C44 3 C42 C3 C45 CONECT C45 3 C44 C2 H45 CONECT C2 3 C45 C47 C87 CONECT C47 3 C2 C49 H47 CONECT C49 3 C47 C51 H49 CONECT C51 3 C49 C85 N52 CONECT C85 3 C51 C87 H85 CONECT C87 3 N1 C2 C85 CONECT N52 3 C51 C54 HN52 CONECT C54 3 N52 O84 C55 CONECT O84 1 C54 CONECT C55 4 C54 C58 H55 H55A CONECT C58 4 C55 N61 H58 H58A CONECT N61 3 C58 C63 C75 CONECT C63 4 N61 C77 C66 H63 CONECT C77 4 C63 C80 H77 H77A CONECT C80 4 C77 H80 H80A H80B CONECT C66 4 C63 C69 H66 H66A CONECT C69 4 C66 C72 H69 H69A CONECT C72 4 C69 C75 H72 H72A CONECT C75 4 N61 C72 H75 H75A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HN7 1 N7 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H4 1 C4 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H85 1 C85 CONECT HN52 1 N52 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H63 1 C63 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H80B 1 C80 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H75 1 C75 CONECT H75A 1 C75 END HET NCI 85 HETSYN NCI N,N'-acridine-3,6-diylbis{3-[(2R)-2-ethylpiperidin-1-yl HETSYN 2 NCI ]propanamide} HETNAM NCI 3,6-Bis{3-[(2R)-(2-ethylpiperidino)]propionamido}acridi HETNAM 2 NCI ne FORMUL NCI C33 H45 N5 O2 RESIDUE NCJ 79 CONECT O39 1 C9 CONECT C9 3 O39 C10 N7 CONECT C10 4 C9 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C18 C36 CONECT C18 4 N16 C20 C27 H18 CONECT C20 4 C18 H20 H20A H20B CONECT C27 4 C18 C30 H27 H27A CONECT C30 4 C27 C33 H30 H30A CONECT C33 4 C30 C36 H33 H33A CONECT C36 4 N16 C33 H36 H36A CONECT N7 3 C9 C6 HN7 CONECT C6 3 N7 C40 C4 CONECT C40 3 C6 C42 H40 CONECT C42 3 C40 C44 H42 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 N1 C44 CONECT N1 2 C3 C87 CONECT C44 3 C42 C3 C45 CONECT C45 3 C44 C2 H45 CONECT C2 3 C45 C47 C87 CONECT C47 3 C2 C49 H47 CONECT C49 3 C47 C51 H49 CONECT C51 3 C49 C85 N52 CONECT C85 3 C51 C87 H85 CONECT C87 3 N1 C2 C85 CONECT N52 3 C51 C54 HN52 CONECT C54 3 N52 O84 C55 CONECT O84 1 C54 CONECT C55 4 C54 C58 H55 H55A CONECT C58 4 C55 N61 H58 H58A CONECT N61 3 C58 C63 C75 CONECT C63 4 N61 C77 C66 H63 CONECT C77 4 C63 H77 H77A H77B CONECT C66 4 C63 C69 H66 H66A CONECT C69 4 C66 C72 H69 H69A CONECT C72 4 C69 C75 H72 H72A CONECT C75 4 N61 C72 H75 H75A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HN7 1 N7 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H4 1 C4 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H85 1 C85 CONECT HN52 1 N52 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H63 1 C63 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H77B 1 C77 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H75 1 C75 CONECT H75A 1 C75 END HET NCJ 79 HETSYN NCJ N,N'-acridine-3,6-diylbis{3-[(2R)-2-methylpiperidin-1-y HETSYN 2 NCJ l]propanamide} HETNAM NCJ 3,6-Bis{3-[(2R)-2-methylpiperidino)]propionamido}acridi HETNAM 2 NCJ ne FORMUL NCJ C31 H41 N5 O2 RESIDUE NCK 79 CONECT O39 1 C9 CONECT C9 3 O39 C10 N7 CONECT C10 4 C9 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C18 C36 CONECT C18 4 N16 C27 H18 H18A CONECT C27 4 C18 C30 H27 H27A CONECT C30 4 C27 C20 C33 H30 CONECT C20 4 C30 H20 H20A H20B CONECT C33 4 C30 C36 H33 H33A CONECT C36 4 N16 C33 H36 H36A CONECT N7 3 C9 C6 HN7 CONECT C6 3 N7 C40 C4 CONECT C40 3 C6 C42 H40 CONECT C42 3 C40 C44 H42 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 N1 C44 CONECT N1 2 C3 C87 CONECT C44 3 C42 C3 C45 CONECT C45 3 C44 C2 H45 CONECT C2 3 C45 C87 C47 CONECT C87 3 N1 C2 C85 CONECT C47 3 C2 C49 H47 CONECT C49 3 C47 C51 H49 CONECT C51 3 C49 C85 N52 CONECT C85 3 C87 C51 H85 CONECT N52 3 C51 C54 HN52 CONECT C54 3 N52 O84 C55 CONECT O84 1 C54 CONECT C55 4 C54 C58 H55 H55A CONECT C58 4 C55 N61 H58 H58A CONECT N61 3 C58 C63 C75 CONECT C63 4 N61 C66 H63 H63A CONECT C66 4 C63 C69 H66 H66A CONECT C69 4 C66 C77 C72 H69 CONECT C77 4 C69 H77 H77A H77B CONECT C72 4 C69 C75 H72 H72A CONECT C75 4 N61 C72 H75 H75A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HN7 1 N7 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H4 1 C4 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H85 1 C85 CONECT HN52 1 N52 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H69 1 C69 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H77B 1 C77 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H75 1 C75 CONECT H75A 1 C75 END HET NCK 79 HETSYN NCK N,N'-acridine-3,6-diylbis[3-(4-methylpiperidin-1-yl)pro HETSYN 2 NCK panamide] HETNAM NCK 3,6-Bis[3-(4-methylpiperidino)propionamido]acridine FORMUL NCK C31 H41 N5 O2 RESIDUE NCL 79 CONECT O39 1 C9 CONECT C9 3 O39 C10 N7 CONECT C10 4 C9 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C18 C36 CONECT C18 4 N16 C27 H18 H18A CONECT C27 4 C18 C20 C30 H27 CONECT C20 4 C27 H20 H20A H20B CONECT C30 4 C27 C33 H30 H30A CONECT C33 4 C30 C36 H33 H33A CONECT C36 4 N16 C33 H36 H36A CONECT N7 3 C9 C6 HN7 CONECT C6 3 N7 C4 C40 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 N1 C44 CONECT N1 2 C3 C87 CONECT C40 3 C6 C42 H40 CONECT C42 3 C40 C44 H42 CONECT C44 3 C3 C42 C45 CONECT C45 3 C44 C2 H45 CONECT C2 3 C45 C47 C87 CONECT C47 3 C2 C49 H47 CONECT C49 3 C47 C51 H49 CONECT C87 3 N1 C2 C85 CONECT C85 3 C87 C51 H85 CONECT C51 3 C49 C85 N52 CONECT N52 3 C51 C54 HN52 CONECT C54 3 N52 O84 C55 CONECT O84 1 C54 CONECT C55 4 C54 C58 H55 H55A CONECT C58 4 C55 N61 H58 H58A CONECT N61 3 C58 C63 C75 CONECT C63 4 N61 C66 H63 H63A CONECT C66 4 C63 C77 C69 H66 CONECT C77 4 C66 H77 H77A H77B CONECT C69 4 C66 C72 H69 H69A CONECT C72 4 C69 C75 H72 H72A CONECT C75 4 N61 C72 H75 H75A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H27 1 C27 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HN7 1 N7 CONECT H4 1 C4 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H85 1 C85 CONECT HN52 1 N52 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H66 1 C66 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H77B 1 C77 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H75 1 C75 CONECT H75A 1 C75 END HET NCL 79 HETSYN NCL N,N'-acridine-3,6-diylbis{3-[(3R)-3-methylpiperidin-1-y HETSYN 2 NCL l]propanamide} HETNAM NCL 3,6-Bis{3-(3-[(3R)-methylpiperidino)]propionamido}acrid HETNAM 2 NCL ine FORMUL NCL C31 H41 N5 O2 RESIDUE NCM 18 CONECT C1 4 C2 C6 C7 H1 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C4 H71 H72 CONECT O2 1 C2 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET NCM 18 HETNAM NCM NORCAMPHOR FORMUL NCM C7 H10 O1 RESIDUE NCN 36 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P HOP1 CONECT O2P 1 P CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C7 CONECT C2 3 N1 C3 H2 CONECT C7 3 C3 O7 O8 CONECT O7 2 C7 HO7 CONECT O8 1 C7 CONECT HOP1 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT HO7 1 O7 END HET NCN 36 HETSYN NCN NAMN HETNAM NCN NICOTINATE MONONUCLEOTIDE FORMUL NCN C11 H14 N1 O9 P1 RESIDUE NCO 25 CONECT N1 4 CO HN11 HN12 HN13 CONECT N2 4 CO HN21 HN22 HN23 CONECT N3 4 CO HN31 HN32 HN33 CONECT N4 4 CO HN41 HN42 HN43 CONECT N5 4 CO HN51 HN52 HN53 CONECT N6 4 CO HN61 HN62 HN63 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN23 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN53 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN63 1 N6 END HET NCO 25 HETNAM NCO COBALT HEXAMMINE(III) FORMUL NCO Co1 H18 N6 3+ RESIDUE NCP 9 CONECT PT 4 CL1 CL2 N1 N2 CONECT CL1 1 PT CONECT CL2 1 PT CONECT N1 3 PT HN11 HN12 CONECT N2 3 PT HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET NCP 9 HETNAM NCP CIS-DIAMINODICHLOROPLATINUM FORMUL NCP Cl2 H4 N2 Pt1 RESIDUE NCQ 79 CONECT O39 1 C9 CONECT C9 3 O39 C10 N7 CONECT C10 4 C9 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C36 C11 CONECT C36 4 N16 C33 H36 H36A CONECT C33 4 C36 C30 H33 H33A CONECT C30 4 C33 C27 H30 H30A CONECT C27 4 C30 C73 H27 H27A CONECT C73 4 C27 C11 H73 H73A CONECT C11 4 N16 C73 H11 H11A CONECT N7 3 C9 C6 HN7 CONECT C6 3 N7 C40 C4 CONECT C40 3 C6 C42 H40 CONECT C42 3 C40 C44 H42 CONECT C4 3 C6 C3 H4 CONECT C3 3 C4 N1 C44 CONECT N1 2 C3 C87 CONECT C44 3 C42 C3 C45 CONECT C45 3 C44 C2 H45 CONECT C2 3 C45 C87 C47 CONECT C87 3 N1 C2 C85 CONECT C47 3 C2 C49 H47 CONECT C49 3 C47 C51 H49 CONECT C51 3 C49 C85 N52 CONECT C85 3 C87 C51 H85 CONECT N52 3 C51 C54 HN52 CONECT C54 3 N52 O84 C55 CONECT O84 1 C54 CONECT C55 4 C54 C58 H55 H55A CONECT C58 4 C55 N61 H58 H58A CONECT N61 3 C58 C75 C31 CONECT C75 4 N61 C72 H75 H75A CONECT C72 4 C75 C69 H72 H72A CONECT C69 4 C72 C66 H69 H69A CONECT C66 4 C69 C29 H66 H66A CONECT C29 4 C66 C31 H29 H29A CONECT C31 4 N61 C29 H31 H31A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN7 1 N7 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H4 1 C4 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H85 1 C85 CONECT HN52 1 N52 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H75 1 C75 CONECT H75A 1 C75 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 END HET NCQ 79 HETSYN NCQ N,N'-acridine-3,6-diylbis(3-azepan-1-ylpropanamide) HETNAM NCQ 3,6-Bis[3-(azepan-1-yl)propionamido]acridine FORMUL NCQ C31 H41 N5 O2 RESIDUE NCR 18 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 H71 H72 H73 CONECT N3 3 C3 O1N O2N CONECT O1N 1 N3 CONECT O2N 1 N3 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO4 1 O4 END HET NCR 18 HETNAM NCR 2-NITRO-P-CRESOL FORMUL NCR C7 H7 N1 O3 RESIDUE NCS 84 CONECT C1 3 C2 C6 C12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C10 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 4 C4 C8 O9 C13 CONECT O9 2 C9 HO9 CONECT C10 4 C6 C11 C20 H10 CONECT C11 4 C10 C12 O18 H11 CONECT C12 4 C1 C11 O1' H12 CONECT C13 4 C9 O14 C17 H13 CONECT O14 2 C13 C15 CONECT C15 3 O14 O15 O16 CONECT O15 1 C15 CONECT O16 2 C15 C17 CONECT C17 4 C13 O16 H171 H172 CONECT O18 2 C11 C19 CONECT C19 3 O18 O19 C20 CONECT O19 1 C19 CONECT C20 4 C10 C19 C21 C25 CONECT C21 3 C20 O21 C22 CONECT O21 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C20 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 O27 C28 CONECT O27 2 C27 C31 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 C30 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 O27 H311 H312 H313 CONECT O1' 2 C12 C1' CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 4 C2' C2M HN21 HN22 CONECT C2M 4 N2' HM21 HM22 HM23 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' C5M O5' H5' CONECT C5M 4 C5' HM51 HM52 HM53 CONECT O5' 2 C1' C5' CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HM21 1 C2M CONECT HM22 1 C2M CONECT HM23 1 C2M CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M END HET NCS 84 HETNAM NCS SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1' HETNAM 2 NCS -[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSY HETNAM 3 NCS L-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDR HETNAM 4 NCS O-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]] FORMUL NCS C35 H36 N1 O12 1+ RESIDUE NCT 26 CONECT N1 2 C1 C5 CONECT C1 3 N1 C2 HC1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 N1 C4 HC5 CONECT N2 3 C6 C9 C10 CONECT C6 4 C2 N2 C7 HC6 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 N2 C8 HC91 HC92 CONECT C10 4 N2 H101 H102 H103 CONECT HC1 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET NCT 26 HETSYN NCT (S)-(-)-NICOTINE, 3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRI HETSYN 2 NCT DINE HETNAM NCT (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE FORMUL NCT C10 H14 N2 RESIDUE NCV 32 CONECT N1 3 C6 C5 C1 CONECT C6 4 N1 H6 H6A H6B CONECT C5 3 N1 C11 C3 CONECT C11 4 C5 C12 H11 H11A CONECT C12 4 C11 C14 C13 H12 CONECT C14 4 C12 O4 H14 H14A CONECT O4 2 C14 HO4 CONECT C13 4 C12 O3 H13 H13A CONECT O3 2 C13 HO3 CONECT C3 3 C5 C4 C2 CONECT C4 4 C3 H4 H4A H4B CONECT C2 3 C3 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C1 HN2 CONECT C1 3 N1 N2 O1 CONECT O1 1 C1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO4 1 O4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN2 1 N2 END HET NCV 32 HETSYN NCV 6-[3-hydroxy-2-(hydroxymethyl)propyl]-1,5-dimethylpyrim HETSYN 2 NCV idine-2,4(1H,3H)-dione, N-methyl-DHBT HETNAM NCV N-Methyl-6-(1,3-dihydroxy-isobutyl)thymine FORMUL NCV C10 H16 N2 O4 RESIDUE NCW 50 CONECT S1 1 C7 CONECT C7 3 S1 N1 N2 CONECT N1 3 C7 C5 C1 CONECT C5 4 N1 C4 C6 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 HC CONECT O2 2 C2 HD CONECT C6 4 C5 O1 H6C1 H6C2 CONECT O1 2 C6 C1 CONECT C1 4 N1 C2 O1 H1 CONECT N2 3 C7 C8 H2 CONECT C8 4 N2 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT H2 1 N2 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT HC 1 C2 CONECT HD 1 O2 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET NCW 50 HETNAM NCW (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabi HETNAM 2 NCW cyclo[3.2.1]octane-8-carbothioamide FORMUL NCW C15 H28 N2 O4 S1 RESIDUE NCX 43 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 H8 CONECT C7 3 C8 CO7 C5 CONECT CO7 3 C7 O7 NH7 CONECT O7 1 CO7 CONECT NH7 3 CO7 HH71 HH72 CONECT C5 3 C7 C4 C6 CONECT C4 3 N9 C5 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N1 C6 CONECT N1 3 C1 O11 O12 CONECT O11 1 N1 CONECT O12 1 N1 CONECT C6 3 C5 C1 H6 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HH71 1 NH7 CONECT HH72 1 NH7 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' END HET NCX 43 HETNAM NCX 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 NCX -5-NITRO-1H-INDOLE-3-CARBOXAMIDE FORMUL NCX C14 H16 N3 O9 P1 RESIDUE NCY 17 CONECT N 3 CA CN H CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT CN 4 N HCN1 HCN2 HCN3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HXT 1 OXT END HET NCY 17 HETNAM NCY N-METHYLCYSTEINE FORMUL NCY C4 H9 N1 O2 S1 RESIDUE NCZ 42 CONECT C1 3 C6 C2 H1 CONECT C6 3 C1 C5 C10 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O2 CONECT C10 3 C6 C9 C11 CONECT C11 3 C10 O3 O4 CONECT O3 1 C11 CONECT O4 2 C11 C12 CONECT C12 4 O4 C13 C16 H12 CONECT C13 4 C12 C14 O5 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C12 C15 O6 H16 CONECT O6 2 C16 H6 CONECT O5 2 C13 H5 CONECT O2 2 C9 H2 CONECT C4 3 C5 C3 C18 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 O1 CONECT O1 2 C2 C17 CONECT C17 4 O1 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H6 1 O6 CONECT H5 1 O5 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET NCZ 42 HETNAM NCZ 2-HYDROXY-7-METHOXY-5-METHYL-NAPHTHALENE-1-CARBOXYLIC A HETNAM 2 NCZ CID MESO-2,5-DIHYDROXY-CYCLOPENT-3-ENYL ESTER FORMUL NCZ C18 H18 O6 RESIDUE ND3 29 CONECT OAC 1 CAJ CONECT CAJ 3 OAC OAE CAO CONECT OAE 2 CAJ HAE CONECT CAO 4 CAJ OAH CAI CAN CONECT OAH 2 CAO HAH CONECT CAI 4 CAO CAL HAI1 HAI2 CONECT CAL 4 CAI OAF CAM HAL CONECT OAF 2 CAL HAF CONECT CAM 4 CAL OAG CAK HAM CONECT OAG 2 CAM HAG CONECT CAK 3 CAM OAD CAN CONECT OAD 1 CAK CONECT CAN 4 CAO CAK CAB CAA CONECT CAB 4 CAN HAB1 HAB2 HAB3 CONECT CAA 4 CAN HAA1 HAA2 HAA3 CONECT HAE 1 OAE CONECT HAH 1 OAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAL 1 CAL CONECT HAF 1 OAF CONECT HAM 1 CAM CONECT HAG 1 OAG CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET ND3 29 HETNAM ND3 2,2-dimethyl-3-dehydroquinic acid FORMUL ND3 C9 H14 O6 RESIDUE ND4 5 CONECT N 4 D1 D2 D3 D4 CONECT D1 1 N CONECT D2 1 N CONECT D3 1 N CONECT D4 1 N END HET ND4 5 HETNAM ND4 AMMONIUM CATION WITH D FORMUL ND4 N1 1+ RESIDUE NDA 72 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 4 C3N N7N HC71 HC72 CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT HC71 1 C7N CONECT HC72 1 C7N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NDA 72 HETNAM NDA 3-AMINOMETHYL-PYRIDINIUM-ADENINE-DINUCLEOTIDE FORMUL NDA C21 H29 N7 O13 P2 RESIDUE NDB 31 CONECT CAA 4 NAL HAA HAAA HAAB CONECT CAB 4 NAL HAB HABA HABB CONECT OAC 1 SAM CONECT OAD 2 SAM H18 CONECT OAE 2 CAG HOAE CONECT OAF 1 SAM CONECT CAG 4 OAE CAI HAG HAGA CONECT CAH 4 CAJ CAK HAH HAHA CONECT CAI 4 CAG NAL HAI HAIA CONECT CAJ 4 CAH NAL HAJ HAJA CONECT CAK 4 CAH SAM HAK HAKA CONECT NAL 4 CAA CAB CAI CAJ CONECT SAM 4 OAC OAD OAF CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAE 1 OAE CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT H18 1 OAD END HET NDB 31 HETNAM NDB N-(2-hydroxyethyl)-N,N-dimethyl-3-sulfopropan-1-aminium FORMUL NDB C7 H18 N1 O4 S1 1+ RESIDUE NDC 86 CONECT PA 4 O1A O2A O5' OPP CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT OPP 2 PA PN CONECT PN 4 OPP O1N O2N O5B CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5B 2 PN C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HOA3 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HOB2 CONECT C1B 4 O4B C2B N1N H1B CONECT N1N 3 C1B C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT C4N 3 C3N C5N CC6 CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT CC1 3 OC1 CC2 CC6 CONECT OC1 1 CC1 CONECT CC2 4 CC1 CC3 HC21 HC22 CONECT CC3 4 CC2 CC4 HC31 HC32 CONECT CC4 4 CC3 CC5 HC41 HC42 CONECT CC5 4 CC4 CC6 HC51 HC52 CONECT CC6 4 C4N CC1 CC5 HC6 CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HOA3 1 O3B CONECT H2B 1 C2B CONECT HOB2 1 O2B CONECT H1B 1 C1B CONECT H2N 1 C2N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HC21 1 CC2 CONECT HC22 1 CC2 CONECT HC31 1 CC3 CONECT HC32 1 CC3 CONECT HC41 1 CC4 CONECT HC42 1 CC4 CONECT HC51 1 CC5 CONECT HC52 1 CC5 CONECT HC6 1 CC6 END HET NDC 86 HETNAM NDC NICOTINAMIDE ADENINE DINUCLEOTIDE CYCLOHEXANONE FORMUL NDC C27 H35 N7 O15 P2 RESIDUE NDD 24 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 C2' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C6' CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT C2' 3 C2 O1' O2' CONECT O1' 1 C2' CONECT O2' 2 C2' HO2 CONECT C6' 3 C6 O3' O4' CONECT O3' 1 C6' CONECT O4' 2 C6' HO4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2' CONECT HO4 1 O4' END HET NDD 24 HETNAM NDD 2,6-DICARBOXYNAPHTHALENE FORMUL NDD C12 H8 O4 RESIDUE NDE 86 CONECT O7N 1 C7N CONECT C7N 3 O7N N7N C3N CONECT N7N 3 C7N H71N H72N CONECT C3N 3 C7N C4N C2N CONECT C4N 3 C3N C5N C3 CONECT C5N 3 C4N C6N H5N CONECT C6N 3 C5N N1N H6N CONECT C2N 3 C3N N1N H2N CONECT N1N 3 C6N C2N C1D CONECT C1D 4 N1N C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2N CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3N CONECT O4D 2 C1D C4D CONECT C4D 4 C3D O4D C5D H4D CONECT C5D 4 C4D O5D H51N H52N CONECT O5D 2 C5D PN CONECT PN 4 O5D O1N O2N O3 CONECT O1N 1 PN CONECT O2N 1 PN CONECT PA 4 O1A O3 O2A O5B CONECT O1A 1 PA CONECT O3 2 PN PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C4B C2B O3B H3B CONECT O3B 2 C3B HO3A CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C6A C2A CONECT P 4 O1P O2P O3P O1 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O1 2 P C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C4N C2 O31 H31 CONECT O31 2 C3 H311 CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H2N 1 C2N CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H4D 1 C4D CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H311 1 O31 END HET NDE 86 HETSYN NDE NAD WITH (1-HYDROXYL-2-OXO-3-PHOSPHONOOXY-PROPANE) HETNAM NDE ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) P'-5'-ESTER WITH HETNAM 2 NDE 3-(AMINOCARBONYL)-4-(1-HYDROXYL-2-OXO-3-PHOSPHONOOXY-P HETNAM 3 NDE ROPYL)-1-BETA-D-RIBOFURANOSYLPYRIDINIUM INNER SALT FORMUL NDE C24 H32 N7 O20 P3 RESIDUE NDF 28 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA C2 H CONECT C2 3 N O2' C1 CONECT O2' 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT HO1 1 O1 END HET NDF 28 HETNAM NDF N-(CARBOXYCARBONYL)-D-PHENYLALANINE FORMUL NDF C11 H11 N1 O5 RESIDUE NDG 30 CONECT C1 4 C2 O O1L H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT O 2 C1 C5 CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O6 2 C6 H6 CONECT O7 1 C7 CONECT N2 3 C2 C7 HA CONECT O1L 2 C1 H1L CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H6 1 O6 CONECT HA 1 N2 CONECT H1L 1 O1L END HET NDG 30 HETNAM NDG 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE FORMUL NDG C8 H15 N1 O6 RESIDUE NDH 22 CONECT OH2 2 C1 HH2 CONECT C1 4 OH2 C2 C8A H1 CONECT C2 4 C1 OH1 C3 H2 CONECT OH1 2 C2 HH1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C8A C5 CONECT C8A 3 C1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 H7 CONECT HH2 1 OH2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HH1 1 OH1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET NDH 22 HETSYN NDH (1R,2S)-1,2-DIHYDRONAPHTHALENE-1,2-DIOL HETNAM NDH (1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE FORMUL NDH C10 H10 O2 RESIDUE NDJ 40 CONECT O2 2 C2 H1 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H4 CONECT C1 4 C2 N5 H5 H6 CONECT N5 3 C1 C5 C7 CONECT C5 4 N5 C6 C4 H7 CONECT C6 4 C5 O6 H8 H9 CONECT O6 2 C6 H10 CONECT C4 4 C3 C5 O4 H11 CONECT O4 2 C4 H12 CONECT C7 3 N5 N8 S7 CONECT N8 3 C7 C9 H13 CONECT S7 1 C7 CONECT C9 4 N8 C10 H14 H15 CONECT C10 4 C9 C11 H16 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C12 4 C11 H20 H21 H22 CONECT H1 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 O3 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 O6 CONECT H11 1 C4 CONECT H12 1 O4 CONECT H13 1 N8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C12 END HET NDJ 40 HETNAM NDJ (2R,3S,4R,5S)-N-butyl-3,4,5-trihydroxy-2-(hydroxymethyl HETNAM 2 NDJ )piperidine-1-carbothioamide FORMUL NDJ C11 H22 N2 O4 S1 RESIDUE NDM 27 CONECT CN9 4 N9 HN91 HN92 HN93 CONECT N9 3 CN9 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 HN1 CONECT C2 4 N3 N2 N1 H22 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN11 CONECT C6 4 N1 O6 C5 H66 CONECT O6 2 C6 HO1 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 CN7 C8 CONECT CN7 4 N7 HN71 HN72 HN73 CONECT C8 3 N9 N7 HC81 CONECT HN91 1 CN9 CONECT HN92 1 CN9 CONECT HN93 1 CN9 CONECT H22 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN11 1 N1 CONECT H66 1 C6 CONECT HN71 1 CN7 CONECT HN72 1 CN7 CONECT HN73 1 CN7 CONECT HC81 1 C8 CONECT HN1 1 N3 CONECT HO1 1 O6 END HET NDM 27 HETNAM NDM 7,9-DIMETHYLGUANINE FORMUL NDM C7 H14 N5 O1 1+ RESIDUE NDN 35 CONECT P 4 OP1 OP2 OP3 OR5 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OR5 2 P CR5 CONECT CR5 4 OR5 CR4 HR5 HR5A CONECT CR4 4 CR5 CR3 OR1 HR4 CONECT CR3 4 CR4 OR3 CR2 HR3 CONECT OR3 2 CR3 HOR3 CONECT CR2 4 CR3 CR1 HR2 HR2A CONECT CR1 4 CR2 OR1 N1 HR1 CONECT OR1 2 CR4 CR1 CONECT N1 3 CR1 C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 N5 CONECT C6 3 N1 C5 H6 CONECT N5 3 C5 O51 O52 CONECT O51 1 N5 CONECT O52 1 N5 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT HR5 1 CR5 CONECT HR5A 1 CR5 CONECT HR4 1 CR4 CONECT HR3 1 CR3 CONECT HOR3 1 OR3 CONECT HR2 1 CR2 CONECT HR2A 1 CR2 CONECT HR1 1 CR1 CONECT HN3 1 N3 CONECT H6 1 C6 END HET NDN 35 HETSYN NDN [(2R,3S,5R)-3-HYDROXY-5-(5-NITRO-2,4-DIOXO-PYRIMIDIN-1- HETSYN 2 NDN YL)OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE HETNAM NDN 2'-DEOXY-5-NITROURIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL NDN C9 H12 N3 O10 P1 RESIDUE NDO 75 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A O6A N1A CONECT O6A 2 C6A HO6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT HO6A 1 O6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HOP2 1 O2X CONECT HOP3 1 O3X END HET NDO 75 HETNAM NDO NICOTINAMIDE-(6-DEAMINO-6-HYDROXY-ADENINE)-DINUCLEOTIDE HETNAM 2 NDO PHOSPHATE FORMUL NDO C21 H27 N6 O18 P3 RESIDUE NDP 78 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN H21N CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 4 C3N C5N H41N H42N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H21N 1 O2N CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H41N 1 C4N CONECT H42N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HOP2 1 O2X CONECT HOP3 1 O3X END HET NDP 78 HETNAM NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHA HETNAM 2 NDP TE FORMUL NDP C21 H30 N7 O17 P3 RESIDUE NDR 48 CONECT O22 1 C21 CONECT C21 3 O22 C20 C19 CONECT C20 4 C21 C18 H201 H202 CONECT C19 3 C21 C17 H19 CONECT C17 3 C19 C15 C14 CONECT C15 4 C17 C9 H151 H152 CONECT C14 4 C17 C18 C8 H23 CONECT C18 4 C20 C14 H181 H182 CONECT C8 4 C14 C3 C13 H24 CONECT C3 4 C8 C9 C1 H25 CONECT C9 4 C15 C3 H91 H92 CONECT C13 4 C8 C6 H131 H132 CONECT C6 4 C13 C2 H61 H62 CONECT C2 4 C6 C1 C7 C5 CONECT C1 4 C3 C2 C4 H26 CONECT C7 4 C2 H71 H72 H73 CONECT C5 4 C2 O12 C10 C11 CONECT O12 2 C5 H12 CONECT C10 4 C5 C4 H101 H102 CONECT C4 4 C1 C10 H41 H42 CONECT C11 2 C5 C16 CONECT C16 2 C11 H16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 C19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H12 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H16 1 C16 CONECT H23 1 C14 CONECT H24 1 C8 CONECT H25 1 C3 CONECT H26 1 C1 END HET NDR 48 HETNAM NDR (14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one FORMUL NDR C20 H26 O2 RESIDUE NDS 29 CONECT O3 1 S1 CONECT S1 4 O3 O1 O2 C4 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C4 4 S1 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 N1 H21 H22 CONECT N1 4 C2 C1 C7 C5 CONECT C1 4 N1 H11 H12 H13 CONECT C7 4 N1 H71 H72 H73 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET NDS 29 HETNAM NDS ETHYL DIMETHYL AMMONIO PROPANE SULFONATE FORMUL NDS C7 H17 N1 O3 S1 RESIDUE NDT 34 CONECT C1 3 C4 C8 C2 CONECT C4 3 C1 C5 B1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C1 C7 H8 CONECT C2 3 C1 N1 H2 CONECT N1 2 C2 N2 CONECT N2 3 N1 B1 S1 CONECT B1 3 C4 N2 O1 CONECT O1 2 B1 HO1 CONECT S1 4 N2 O2 O3 C15 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C15 3 S1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 C18 H211 H212 H213 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET NDT 34 HETNAM NDT 2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1 HETNAM 2 NDT -OL FORMUL NDT C14 H13 B1 N2 O3 S1 RESIDUE NDU 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H51' H52' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H21' H22' CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C4' C1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 N1 C5 H611 H612 CONECT N5 3 C5 O51 O52 CONECT O51 1 N5 CONECT O52 1 N5 CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT H51' 1 C5' CONECT H52' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H21' 1 C2' CONECT H22' 1 C2' CONECT H1' 1 C1' CONECT H611 1 C6 CONECT H612 1 C6 CONECT H3 1 N3 CONECT H5 1 C5 END HET NDU 37 HETNAM NDU 2'-DEOXY-5-NITROURIDINE 5'-MONOPHOSPHATE FORMUL NDU C9 H14 N3 O10 P1 RESIDUE NDV 45 CONECT C1 4 C6 H1 H1A H1B CONECT N1 3 C3 C14 HN1 CONECT O1 2 C2 HO1 CONECT S1 2 C6 C13 CONECT C2 3 O1 O2 C12 CONECT N2 3 C4 HN2 HN2A CONECT O2 1 C2 CONECT C3 3 N1 O3 C4 CONECT N3 3 C12 C13 HN3 CONECT O3 1 C3 CONECT C4 4 N2 C3 C5 H4 CONECT O4 1 C15 CONECT C5 3 C4 C7 C11 CONECT C6 4 C1 S1 C12 C16 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 H11 CONECT C12 4 C2 N3 C6 H12 CONECT C13 4 S1 N3 C14 H13 CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 O4 C14 H15 CONECT C16 4 C6 H16 H16A H16B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET NDV 45 HETNAM NDV (2S,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}- HETNAM 2 NDV 2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic HETNAM 3 NDV acid FORMUL NDV C16 H21 N3 O4 S1 RESIDUE NDY 39 CONECT CAK 3 CAI CAQ HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAL HAJ CONECT CAL 3 CAJ CAQ HAL CONECT CAQ 3 CAK CAL CAM CONECT CAM 4 CAQ CAR HAM1 HAM2 CONECT CAR 4 CAM OAC CAP HAR CONECT OAC 2 CAR HAC CONECT CAP 3 CAR CAG CAT CONECT CAG 3 CAP CAU HAG CONECT CAU 4 CAG CAO OAF CAN CONECT CAO 3 CAU OAB OAA CONECT OAB 2 CAO HAB CONECT OAA 1 CAO CONECT OAF 2 CAU HAF CONECT CAN 4 CAU CAS HAN1 HAN2 CONECT CAS 4 CAN OAD CAT HAS CONECT OAD 2 CAS HAD CONECT CAT 4 CAP CAS OAE HAT CONECT OAE 2 CAT HAE CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAR 1 CAR CONECT HAC 1 OAC CONECT HAG 1 CAG CONECT HAT 1 CAT CONECT HAF 1 OAF CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAB 1 OAB CONECT HAS 1 CAS CONECT HAD 1 OAD CONECT HAE 1 OAE END HET NDY 39 HETNAM NDY (1R,4R,5R)-1,4,5-trihydroxy-3-[(1R)-1-hydroxy-2-phenyl] HETNAM 2 NDY ethylcyclohex-2-ene-1-carboxylic acid FORMUL NDY C15 H18 O6 RESIDUE NDZ 37 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C HOXT CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CAJ HB HBA CONECT CAJ 4 CB CAD CAR OAI CONECT CAD 3 CAJ OAA OAE CONECT OAA 1 CAD CONECT OAE 2 CAD HOAE CONECT CAR 4 CAJ CAQ HAR HARA CONECT OAI 2 CAJ CAH CONECT CAH 4 OAI CAQ CAG HAH CONECT CAQ 4 CAR CAH OAP HAQ CONECT OAP 2 CAQ CAO CONECT CAO 4 OAP CAF HAO HAOA CONECT CAF 4 CAO OAB CAG HAF CONECT OAB 2 CAF HOAB CONECT CAG 4 CAH CAF OAC HAG CONECT OAC 2 CAG HOAC CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HOAE 1 OAE CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAH 1 CAH CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAF 1 CAF CONECT HOAB 1 OAB CONECT HAG 1 CAG CONECT HOAC 1 OAC END HET NDZ 37 HETNAM NDZ (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7- HETNAM 2 NDZ dihydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic aci HETNAM 3 NDZ d FORMUL NDZ C11 H17 N1 O8 RESIDUE NE1 23 CONECT CL18 1 C10 CONECT C10 3 CL18 C9 C11 CONECT C9 3 C10 CL17 C8 CONECT CL17 1 C9 CONECT C8 3 C9 CL16 C7 CONECT CL16 1 C8 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C4 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL14 C1 CONECT CL14 1 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL13 C1 CONECT CL13 1 C6 CONECT C1 3 C2 C6 O15 CONECT O15 2 C1 HO15 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HO15 1 O15 END HET NE1 23 HETNAM NE1 2',3,3',4',5-PENTACHLOROBIPHENYL-4-OL FORMUL NE1 C12 H5 Cl5 O1 RESIDUE NE2 23 CONECT CL17 1 C9 CONECT C9 3 CL17 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C10 3 C9 CL16 C11 CONECT CL16 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL14 C6 CONECT CL14 1 C5 CONECT C6 3 C5 O15 C1 CONECT O15 2 C6 HO15 CONECT C1 3 C2 C6 CL13 CONECT CL13 1 C1 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO15 1 O15 END HET NE2 23 HETNAM NE2 3,3',4',5-TETRACHLOROBIPHENYL-4-OL FORMUL NE2 C12 H6 Cl4 O1 RESIDUE NE6 61 CONECT O1 2 C2 C6 CONECT C2 3 O1 C3 O2 CONECT C3 4 C2 C4 C15 H3 CONECT O2 1 C2 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 O1 C5 C7 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C7 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 N12 H12 CONECT C13 3 N12 O14 O13 CONECT C14 4 O14 H14 H14A H14B CONECT C15 3 C3 C16 O15 CONECT C16 3 C15 C17 C18 CONECT C17 4 C16 H17 H17A H17B CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C22 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT N12 2 C12 C13 CONECT O14 2 C13 C14 CONECT O13 1 C13 CONECT O4 1 C4 CONECT O15 1 C15 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET NE6 61 HETNAM NE6 methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4 HETNAM 2 NE6 -dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexyliden HETNAM 3 NE6 e]carbamate FORMUL NE6 C23 H31 N1 O6 RESIDUE NE8 38 CONECT C15 4 C14 C16 H151 H152 CONECT C14 4 C15 C5 H141 H142 CONECT C5 3 C14 C4 C6 CONECT C4 3 C5 N10 C3 CONECT N10 2 C4 C9 CONECT C9 3 N10 N23 N8 CONECT N23 3 C9 H231 H232 CONECT N8 3 C9 C7 HN8 CONECT C7 3 N8 O22 C3 CONECT O22 1 C7 CONECT C3 3 C4 C7 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N11 C6 CONECT N11 3 C1 C12 H11 CONECT C12 3 N11 N13 H12 CONECT N13 2 C12 C6 CONECT C6 3 C5 C1 N13 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H231 1 N23 CONECT H232 1 N23 CONECT HN8 1 N8 CONECT H2 1 C2 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET NE8 38 HETNAM NE8 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G] HETNAM 2 NE8 QUINAZOLIN-8-ONE FORMUL NE8 C17 H15 N5 O1 RESIDUE NEA 40 CONECT N 3 CB HN1 HN2 CONECT CB 4 N CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG C5' CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 END HET NEA 40 HETNAM NEA 5'-DEOXY-5'-[2-(AMINO)ETHYLTHIO]ADENOSINE FORMUL NEA C12 H18 N6 O3 S1 RESIDUE NEB 26 CONECT C1 4 N1 C2 C6 H1 CONECT N1 4 C1 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H13 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 END HET NEB 26 HETNAM NEB 2-DEOXY-D-STREPTAMINE FORMUL NEB C6 H15 N2 O3 1+ RESIDUE NEC 38 CONECT C5' 3 O5' N5' C4' CONECT O5' 1 C5' CONECT N5' 3 C5' C51 HN5 CONECT C51 4 N5' C52 H511 H512 CONECT C52 4 C51 H521 H522 H523 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN5 1 N5' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET NEC 38 HETNAM NEC N-ETHYL-5'-CARBOXAMIDO ADENOSINE FORMUL NEC C12 H16 N6 O4 RESIDUE NED 28 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 4 C2 H21 H22 H23 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 N6 H61 H62 CONECT N6 4 C6 HN61 HN62 H63 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H23 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H63 1 N6 END HET NED 28 HETNAM NED 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE FORMUL NED C6 H16 N2 O4 2+ RESIDUE NEE 39 CONECT CAA 4 CAP H1 H2 H3 CONECT CAP 3 CAA CAJ CAU CONECT CAJ 3 CAP CAT H4 CONECT CAU 3 CAP CL1 CAQ CONECT CL1 1 CAU CONECT CAQ 3 CAU CAB CAK CONECT CAB 4 CAQ H5 H6 H7 CONECT CAK 3 CAQ CAT H8 CONECT CAT 3 CAJ CAK OAO CONECT OAO 2 CAT CAS CONECT CAS 3 OAO CAL CAG CONECT CAL 3 CAS CAR H9 CONECT CAG 3 CAS CAD H10 CONECT CAD 3 CAG CAF H11 CONECT CAF 3 CAD CAR H12 CONECT CAR 3 CAL CAF CAM CONECT CAM 4 CAR NAV H13 H14 CONECT NAV 3 CAM CAH CAI CONECT CAH 3 NAV CAE H15 CONECT CAE 3 CAH NAN H16 CONECT NAN 2 CAE CAI CONECT CAI 3 NAV NAN H17 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAK CONECT H9 1 CAL CONECT H10 1 CAG CONECT H11 1 CAD CONECT H12 1 CAF CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 CAH CONECT H16 1 CAE CONECT H17 1 CAI END HET NEE 39 HETNAM NEE 1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole FORMUL NEE C18 H17 Cl1 N2 O1 RESIDUE NEG 37 CONECT O1 2 C8 HO1 CONECT C8 3 O1 O2 C7 CONECT O2 1 C8 CONECT C7 4 C8 N3 H71 H72 CONECT N3 3 C7 C9 N2 CONECT C9 4 N3 H91 H92 H93 CONECT N2 3 N3 C6 HN2 CONECT C6 3 N2 O4 C5 CONECT O4 1 C6 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 N4 C3 H4 CONECT N4 3 C4 HN41 HN42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 O3 C1 H2 CONECT O3 2 C2 HO3 CONECT C1 4 C2 N1 H11 H12 CONECT N1 3 C1 HN11 HN12 CONECT HO1 1 O1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET NEG 37 HETSYN NEG 3,6-DIAMINO-1-[2-(CARBOXYMETHYL)-2-METHYLHYDRAZINO]-2,3 HETSYN 2 NEG ,4,6-TETRADEOXY-L-THREO-HEXOSE HETNAM NEG NEGAMYCIN FORMUL NEG C9 H20 N4 O4 RESIDUE NEH 10 CONECT N 3 CA H HN1 CONECT CA 4 N CB HA2 HA3 CONECT CB 4 CA HB1 HB2 HB3 CONECT H 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN1 1 N END HET NEH 10 HETNAM NEH ETHANAMINE FORMUL NEH C2 H7 N1 RESIDUE NEI 38 CONECT C52 4 C51 H521 H522 H523 CONECT C51 4 C52 N5' H511 H512 CONECT N5' 3 C51 C5' HN5' CONECT C5' 3 N5' O5' C4' CONECT O5' 1 C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 I2 N1 CONECT I2 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN5' 1 N5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET NEI 38 HETNAM NEI (2S,3S,4R,5R)-5-(6-AMINO-2-IODO-9H-PURIN-9-YL)-N-ETHYL- HETNAM 2 NEI 3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE FORMUL NEI C12 H15 I1 N6 O4 RESIDUE NEM 23 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 CM CONECT CM 4 NE2 HM1 HM2 HM3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT END HET NEM 23 HETNAM NEM NE2-METHYLATED HISTIDINE FORMUL NEM C7 H11 N3 O2 RESIDUE NEN 18 CONECT O1 1 C2 CONECT N1 3 C2 C3 C5 CONECT C1 4 C2 C4 H11 H12 CONECT O2 1 C3 CONECT C2 3 O1 N1 C1 CONECT C3 3 N1 O2 C4 CONECT C4 4 C1 C3 H41 H42 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET NEN 18 HETNAM NEN 1-ETHYL-PYRROLIDINE-2,5-DIONE FORMUL NEN C6 H9 N1 O2 RESIDUE NEO 29 CONECT N2 3 C1 C3 HN2 CONECT C1 3 N2 C10 O11 CONECT C10 3 C1 N9 C5 CONECT N9 2 C10 C8 CONECT C8 3 N9 C7 C16 CONECT C7 3 C8 N6 H7 CONECT N6 2 C7 C5 CONECT C5 3 C10 N6 N4 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N13 CONECT N13 3 C3 H131 H132 CONECT C16 4 C8 O21 C26 H16 CONECT O21 2 C16 H21 CONECT C26 4 C16 O22 C28 H26 CONECT O22 2 C26 H22 CONECT C28 4 C26 O24 H281 H282 CONECT O24 2 C28 H24 CONECT O11 1 C1 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H16 1 C16 CONECT H21 1 O21 CONECT H26 1 C26 CONECT H22 1 O22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H24 1 O24 END HET NEO 29 HETNAM NEO NEOPTERIN FORMUL NEO C9 H11 N5 O4 RESIDUE NEP 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 P CONECT P 4 NE2 O1P O2P O3P CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT O3P 1 P CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HOP1 1 O1P CONECT HOP2 1 O2P CONECT HXT 1 OXT END HET NEP 25 HETNAM NEP N1-PHOSPHONOHISTIDINE FORMUL NEP C6 H10 N3 O5 P1 RESIDUE NEQ 16 CONECT N1 3 C1 C4 C5 CONECT O1 1 C1 CONECT O2 1 C4 CONECT C1 3 N1 O1 C2 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 N1 O2 C3 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET NEQ 16 HETNAM NEQ N-ETHYLMALEIMIDE FORMUL NEQ C6 H7 N1 O2 RESIDUE NER 72 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT O2 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET NER 72 HETSYN NER CIS-15-TETRACOSENOIC ACID HETNAM NER (15E)-TETRACOS-15-ENOIC ACID FORMUL NER C24 H46 O2 RESIDUE NES 29 CONECT N4 3 C7 C3 HN4 CONECT C7 4 N4 C8 HC71 HC72 CONECT C8 4 C7 S HC81 HC82 CONECT S 4 C8 O1S O2S O3S CONECT O1S 2 S HXT CONECT O2S 1 S CONECT O3S 1 S CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 HC21 HC22 CONECT C3 4 N4 C2 C4 C6 CONECT C4 4 C3 O5 HC41 HC42 CONECT O5 2 C4 HO5 CONECT C6 4 C3 O7 HC61 HC62 CONECT O7 2 C6 HO7 CONECT HN4 1 N4 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HXT 1 O1S CONECT HO1 1 O1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HO5 1 O5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO7 1 O7 END HET NES 29 HETNAM NES 2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULF HETNAM 2 NES ONIC ACID FORMUL NES C6 H15 N1 O6 S1 RESIDUE NET 29 CONECT N1 4 C1 C3 C5 C7 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 N1 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET NET 29 HETNAM NET TETRAETHYLAMMONIUM ION FORMUL NET C8 H20 N1 1+ RESIDUE NEU 29 CONECT N2 3 C1 C3 HN2 CONECT C1 3 N2 C10 O11 CONECT C10 3 C1 N9 C5 CONECT N9 2 C10 C8 CONECT C8 3 N9 C7 C16 CONECT C7 3 C8 N6 H7 CONECT N6 2 C7 C5 CONECT C5 3 C10 N6 N4 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N13 CONECT N13 3 C3 H131 H132 CONECT C16 4 C8 O21 C26 H16 CONECT O21 2 C16 H21 CONECT C26 4 C16 O22 C28 H26 CONECT O22 2 C26 H22 CONECT C28 4 C26 O24 H281 H282 CONECT O24 2 C28 H24 CONECT O11 1 C1 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H16 1 C16 CONECT H21 1 O21 CONECT H26 1 C26 CONECT H22 1 O22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H24 1 O24 END HET NEU 29 HETSYN NEU 2-AMINO-6-((1S,2R)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H HETSYN 2 NEU )-ONE HETNAM NEU L-NEOPTERIN FORMUL NEU C9 H11 N5 O4 RESIDUE NEV 34 CONECT N1 2 C2 C11 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A C12 CONECT C4A 3 C4 N5 C11 CONECT N5 3 C4A C6 HN5 CONECT C6 3 N5 C6A O13 CONECT C6A 3 C6 C7 C10 CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C10 CONECT C10 3 C6A N10 N11 CONECT N11 3 C10 C11 C14 CONECT C11 3 N1 C4A N11 CONECT C12 4 C4 H121 H122 H123 CONECT O13 1 C6 CONECT C14 4 N11 C15 C16 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C14 C15 H161 H162 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET NEV 34 HETNAM NEV NEVIRAPINE FORMUL NEV C15 H14 N4 O1 RESIDUE NEW 24 CONECT O2 2 C9 HO2 CONECT C9 3 O2 C8 C10 CONECT C8 3 C9 CL2 C7 CONECT CL2 1 C8 CONECT C10 3 C9 CL4 C11 CONECT CL4 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 C3 CONECT C7 3 C8 C12 H7 CONECT C3 3 C12 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL5 C6 CONECT CL5 1 C5 CONECT C6 3 C5 O1 C1 CONECT O1 2 C6 HO1 CONECT C1 3 C2 C6 CL1 CONECT CL1 1 C1 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO1 1 O1 END HET NEW 24 HETNAM NEW 3,3',5,5'-TETRACHLOROBIPHENYL-4,4'-DIOL FORMUL NEW C12 H6 Cl4 O2 RESIDUE NEX 100 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C18 O4 CONECT C6 3 C1 C5 C7 CONECT C7 2 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C35 H15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O3 2 C3 HO3 CONECT O4 2 C5 HO4 CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C38 O24 CONECT C26 4 C21 C25 C27 O24 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C39 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C40 CONECT C34 3 C33 C35 H34 CONECT C35 3 C15 C34 H35 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C38 4 C25 H381 H382 H383 CONECT C39 4 C29 H391 H392 H393 CONECT C40 4 C33 H401 H402 H403 CONECT O23 2 C23 H1 CONECT O24 2 C25 C26 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H1 1 O23 END HET NEX 100 HETSYN NEX (3S,5R,6R,3'S,5'R,6'S)-5',6'-EPOXY-6,7-DIDEHYDRO- 5,6,5 HETSYN 2 NEX ',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,5,3'-TRIOL, 9'-CIS HETSYN 3 NEX -NEOXANTHIN HETNAM NEX (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R) HETNAM 2 NEX -4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL HETNAM 3 NEX ]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-N HETNAM 4 NEX ONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL FORMUL NEX C40 H56 O4 RESIDUE NEZ 41 CONECT C14 4 C5 C15 H141 H142 CONECT C5 3 C14 C4 C6 CONECT C4 3 C5 N10 C3 CONECT N10 2 C4 C9 CONECT C9 3 N10 N23 N8 CONECT N23 3 C9 H231 H232 CONECT N8 3 C9 C7 HN8 CONECT C7 3 N8 O22 C3 CONECT O22 1 C7 CONECT C3 3 C4 C7 C2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N11 C6 CONECT N11 3 C1 C12 H11 CONECT C12 3 N11 N13 H12 CONECT N13 2 C12 C6 CONECT C6 3 C5 C1 N13 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C24 C20 CONECT C24 4 C19 H241 H242 H243 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H231 1 N23 CONECT H232 1 N23 CONECT HN8 1 N8 CONECT H2 1 C2 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H20 1 C20 CONECT H21 1 C21 END HET NEZ 41 HETNAM NEZ 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMID HETNAM 2 NEZ AZO[4,5-G]QUINAZOLIN-8-ONE FORMUL NEZ C18 H17 N5 O1 RESIDUE NF 69 CONECT O11 1 C11 CONECT C11 3 O11 N21 CXT CONECT N21 3 C11 C12 C31 CONECT C12 4 N21 C22 H112 H122 CONECT C31 3 N21 O31 CX3 CONECT O31 1 C31 CONECT CX3 3 C31 CXD C41 CONECT CXD 3 CX3 CXT CXN CONECT CXT 3 C11 CXD C91 CONECT C91 3 CXT C81 H91 CONECT C81 3 C91 C71 H81 CONECT C71 3 C81 CXN H71 CONECT CXN 3 CXD C71 C61 CONECT C61 3 CXN C51 H61 CONECT C51 3 C61 C41 H51 CONECT C41 3 CX3 C51 H41 CONECT C22 4 C12 N32 H212 H222 CONECT N32 4 C22 C42 H312 H322 CONECT C42 4 N32 C52 H412 H422 CONECT C52 4 C42 C62 H512 H522 CONECT C62 4 C52 N72 H612 H622 CONECT N72 4 C62 C82 H712 H722 CONECT C82 4 N72 C92 H812 H822 CONECT O13 1 C13 CONECT C13 3 O13 N23 CXV CONECT N23 3 C13 C92 C33 CONECT C92 4 C82 N23 H912 H922 CONECT C33 3 N23 O33 CX5 CONECT O33 1 C33 CONECT CX5 3 C33 CXF C43 CONECT CXF 3 CX5 CXV CXP CONECT CXV 3 C13 CXF C93 CONECT C93 3 CXV C83 H93 CONECT C83 3 C93 C73 H83 CONECT C73 3 C83 CXP H73 CONECT CXP 3 CXF C73 C63 CONECT C63 3 CXP C53 H63 CONECT C53 3 C63 C43 H53 CONECT C43 3 CX5 C53 H43 CONECT H112 1 C12 CONECT H122 1 C12 CONECT H91 1 C91 CONECT H81 1 C81 CONECT H71 1 C71 CONECT H61 1 C61 CONECT H51 1 C51 CONECT H41 1 C41 CONECT H212 1 C22 CONECT H222 1 C22 CONECT H312 1 N32 CONECT H322 1 N32 CONECT H412 1 C42 CONECT H422 1 C42 CONECT H512 1 C52 CONECT H522 1 C52 CONECT H612 1 C62 CONECT H622 1 C62 CONECT H712 1 N72 CONECT H722 1 N72 CONECT H812 1 C82 CONECT H822 1 C82 CONECT H912 1 C92 CONECT H922 1 C92 CONECT H93 1 C93 CONECT H83 1 C83 CONECT H73 1 C73 CONECT H63 1 C63 CONECT H53 1 C53 CONECT H43 1 C43 END HET NF 69 HETSYN NF LU-79553 HETNAM NF N,N'-(3,7-DIAZANONYLENE)-BIS-NAPHTHALIMIDE FORMUL NF C31 H30 N4 O4 2+ RESIDUE NF1 41 CONECT OAN 1 CAM CONECT CAM 3 OAN CAE NAL CONECT CAE 3 CAM CAD CAF CONECT CAD 3 CAE CAC CAJ CONECT CAF 3 CAE CAA H1 CONECT CAA 3 CAF CAB H2 CONECT CAB 3 CAA CAC H3 CONECT CAC 3 CAD CAB CAG CONECT CAG 3 CAC CAH H4 CONECT CAH 3 CAG CAI H5 CONECT CAI 3 CAH CAJ H6 CONECT CAJ 3 CAD CAI CAK CONECT CAK 3 CAJ OAO NAL CONECT OAO 1 CAK CONECT NAL 3 CAM CAK CAP CONECT CAP 4 NAL CAQ H7 H8 CONECT CAQ 4 CAP NAR H9 H10 CONECT NAR 3 CAQ CAS H11 CONECT CAS 4 NAR CAT H13 H14 CONECT CAT 3 CAS SAX NAU CONECT SAX 2 CAT CAW CONECT NAU 2 CAT NAV CONECT NAV 2 NAU CAW CONECT CAW 3 SAX NAV CAY CONECT CAY 4 CAW H15 H16 H17 CONECT H1 1 CAF CONECT H2 1 CAA CONECT H3 1 CAB CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAP CONECT H8 1 CAP CONECT H9 1 CAQ CONECT H10 1 CAQ CONECT H11 1 NAR CONECT H13 1 CAS CONECT H14 1 CAS CONECT H15 1 CAY CONECT H16 1 CAY CONECT H17 1 CAY END HET NF1 41 HETNAM NF1 2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}eth HETNAM 2 NF1 yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione FORMUL NF1 C18 H16 N4 O2 S1 RESIDUE NF2 37 CONECT F2 1 C2 CONECT C2 3 F2 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 F4 C5 CONECT F4 1 C4 CONECT C1 3 C2 C6 C1' CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 CM CONECT CM 4 C5 HM1 HM2 HM3 CONECT C1' 4 C1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET NF2 37 HETNAM NF2 (1S)-1,4-ANHYDRO-1-(2,4-DIFLUORO-5-METHYLPHENYL)-5-O-PH HETNAM 2 NF2 OSPHONO-D-RIBITOL FORMUL NF2 C12 H15 F2 O7 P1 RESIDUE NF5 38 CONECT BR1 1 C2 CONECT C2 3 BR1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 3 N10 C12 C23 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C22 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C20 HN17 CONECT C20 4 N17 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C14 C21 C23 CONECT C23 3 C11 C22 H23 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 END HET NF5 38 HETNAM NF5 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benz HETNAM 2 NF5 amide FORMUL NF5 C17 H17 Br1 N2 O1 RESIDUE NF6 49 CONECT OAH 1 CAC CONECT CAC 3 OAH CAD NAB CONECT CAD 3 CAC CAE CAN CONECT CAE 3 CAD CAF CAJ CONECT CAF 3 CAE CAM CAG CONECT CAM 3 CAF CAL H1 CONECT CAL 3 CAM CAK H2 CONECT CAK 3 CAL NAZ CAJ CONECT NAZ 3 CAK CBA CBB CONECT CBA 4 NAZ H3 H4 H5 CONECT CBB 4 NAZ H6 H7 H8 CONECT CAJ 3 CAE CAK CAP CONECT CAP 3 CAJ CAO H9 CONECT CAO 3 CAP CAN H10 CONECT CAN 3 CAD CAO H11 CONECT CAG 3 CAF OAI NAB CONECT OAI 1 CAG CONECT NAB 3 CAC CAG CAA CONECT CAA 4 NAB CAW H12 H20 CONECT CAW 4 CAA NAX H13 H21 CONECT NAX 3 CAW CAY H14 CONECT CAY 4 NAX CAQ H15 H16 CONECT CAQ 3 CAY SAU NAR CONECT SAU 2 CAQ CAT CONECT NAR 2 CAQ NAS CONECT NAS 2 NAR CAT CONECT CAT 3 SAU NAS CAV CONECT CAV 4 CAT H17 H18 H19 CONECT H1 1 CAM CONECT H2 1 CAL CONECT H3 1 CBA CONECT H4 1 CBA CONECT H5 1 CBA CONECT H6 1 CBB CONECT H7 1 CBB CONECT H8 1 CBB CONECT H9 1 CAP CONECT H10 1 CAO CONECT H11 1 CAN CONECT H12 1 CAA CONECT H13 1 CAW CONECT H14 1 NAX CONECT H15 1 CAY CONECT H16 1 CAY CONECT H17 1 CAV CONECT H18 1 CAV CONECT H19 1 CAV CONECT H20 1 CAA CONECT H21 1 CAW END HET NF6 49 HETNAM NF6 6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-y HETNAM 2 NF6 l)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)- HETNAM 3 NF6 dione FORMUL NF6 C20 H21 N5 O2 S1 RESIDUE NFA 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O NXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT NXT 3 C HXT1 HXT2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT1 1 NXT CONECT HXT2 1 NXT END HET NFA 24 HETNAM NFA PHENYLALANINE AMIDE FORMUL NFA C9 H12 N2 O1 RESIDUE NFB 11 CONECT NI 1 O4 CONECT FE 4 C3 C2 C1 O4 CONECT C3 3 FE O3 H3 CONECT C2 2 FE N2 CONECT O3 1 C3 CONECT N2 1 C2 CONECT O1 1 C1 CONECT C1 3 FE O1 H1 CONECT O4 2 NI FE CONECT H3 1 C3 CONECT H1 1 C1 END HET NFB 11 HETNAM NFB NI-FE ACTIVE CENTER B-FORM FORMUL NFB C3 H2 Fe1 N1 Ni1 O3 RESIDUE NFC 12 CONECT NI 1 O4 CONECT FE 4 C3 C2 C1 O4 CONECT C3 3 FE O3 H3 CONECT C2 2 FE N2 CONECT O3 1 C3 CONECT N2 1 C2 CONECT O1 1 C1 CONECT C1 3 FE O1 H1 CONECT O4 3 NI FE O5 CONECT O5 1 O4 CONECT H3 1 C3 CONECT H1 1 C1 END HET NFC 12 HETNAM NFC NI-FE ACTIVE CENTER A-FORM FORMUL NFC C3 H2 Fe1 N1 Ni1 O4 RESIDUE NFD 71 CONECT PA 4 O1A O2A O3 O5'A CONECT PN 4 O1N O2N O3 O5'N CONECT N1A 2 C2A C6A CONECT O1A 1 PA CONECT NN1 3 C2N C6N C1'N CONECT O1N 1 PN CONECT C2A 3 N1A F2A N3A CONECT F2A 1 C2A CONECT O2A 2 PA HAO2 CONECT C2N 3 NN1 C3N HC2 CONECT O2N 1 PN CONECT O3 2 PA PN CONECT N3A 2 C2A C4A CONECT C3N 3 C2N C4N C7N CONECT C4A 3 N3A C5A N9A CONECT C4N 3 C3N C5N HC4 CONECT C5A 3 C4A C6A N7A CONECT C5N 3 C4N C6N HC5 CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HAN6 HANA CONECT C6N 3 NN1 C5N HC6 CONECT N7A 2 C5A C8A CONECT C7N 3 C3N NN7 O7N CONECT NN7 3 C7N HNN7 HNNA CONECT O7N 1 C7N CONECT C8A 3 N7A N9A HC8 CONECT N9A 3 C4A C8A C1'A CONECT C1'A 4 N9A C2'A O4'A HC1' CONECT C1'N 4 NN1 C2'N O4'N HC1A CONECT C2'A 4 C1'A O2'A C3'A HC2' CONECT O2'A 2 C2'A HO2' CONECT C2'N 4 C1'N O2'N C3'N HC2A CONECT O2'N 2 C2'N HO2A CONECT C3'A 4 C2'A O3'A C4'A HC3' CONECT O3'A 2 C3'A HO3' CONECT C3'N 4 C2'N O3'N C4'N HC3A CONECT O3'N 2 C3'N HO3A CONECT C4'A 4 C3'A O4'A C5'A HC4' CONECT O4'A 2 C1'A C4'A CONECT C4'N 4 C3'N O4'N C5'N HC4A CONECT O4'N 2 C1'N C4'N CONECT C5'A 4 C4'A O5'A HC5' HC5A CONECT O5'A 2 PA C5'A CONECT C5'N 4 C4'N O5'N HC5B HC5C CONECT O5'N 2 PN C5'N CONECT HAO2 1 O2A CONECT HC2 1 C2N CONECT HC4 1 C4N CONECT HC5 1 C5N CONECT HAN6 1 N6A CONECT HANA 1 N6A CONECT HC6 1 C6N CONECT HNN7 1 NN7 CONECT HNNA 1 NN7 CONECT HC8 1 C8A CONECT HC1' 1 C1'A CONECT HC1A 1 C1'N CONECT HC2' 1 C2'A CONECT HO2' 1 O2'A CONECT HC2A 1 C2'N CONECT HO2A 1 O2'N CONECT HC3' 1 C3'A CONECT HO3' 1 O3'A CONECT HC3A 1 C3'N CONECT HO3A 1 O3'N CONECT HC4' 1 C4'A CONECT HC4A 1 C4'N CONECT HC5' 1 C5'A CONECT HC5A 1 C5'A CONECT HC5B 1 C5'N CONECT HC5C 1 C5'N END HET NFD 71 HETSYN NFD 2-fluoro-NAD+ HETNAM NFD Nicotinamide 2-fluoro-adenine dinucleotide FORMUL NFD C21 H26 F1 N7 O14 P2 RESIDUE NFE 10 CONECT NI 1 S4 CONECT FE 4 C1 C2 S3 S4 CONECT C1 2 FE O1 CONECT C2 2 FE O2 CONECT S3 2 FE O3 CONECT S4 2 NI FE CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 2 S3 HO3 CONECT HO3 1 O3 END HET NFE 10 HETNAM NFE NI-FE ACTIVE CENTER FORMUL NFE C2 H1 Fe1 Ni1 O3 S2 RESIDUE NFF 53 CONECT C 3 O CA H CONECT N 3 CA CAU HN CONECT O 1 C CONECT CA 4 C N CB HAA CONECT CB 4 CA NAQ SAS HB CONECT CAA 4 CAO HAAA HAAB HAAC CONECT CAB 4 CBC HAB HABA HABB CONECT CAC 4 CBC HAC HACA HACB CONECT OAE 2 CAT HOAE CONECT OAF 1 CAU CONECT OAG 1 CAT CONECT CAI 3 CAJ CAL HAI CONECT CAJ 3 CAI CAM HAJ CONECT CAK 3 CAN CAV HAK CONECT CAL 3 CAI CAX HAL CONECT CAM 3 CAJ CAY HAM CONECT CAN 3 CAK CAX HAN CONECT CAO 4 CAA OAR HAO HAOA CONECT NAQ 3 CB CBB HNAQ CONECT OAR 2 CAO CAV CONECT SAS 2 CB CBC CONECT CAT 3 OAE OAG CBB CONECT CAU 3 N OAF CAW CONECT CAV 3 CAK OAR CAW CONECT CAW 3 CAU CAV CAY CONECT CAX 3 CAL CAN CAY CONECT CAY 3 CAM CAW CAX CONECT CBB 4 NAQ CAT CBC HBB CONECT CBC 4 CAB CAC SAS CBB CONECT H 1 C CONECT HN 1 N CONECT HAA 1 CA CONECT HB 1 CB CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAE 1 OAE CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAQ 1 NAQ CONECT HBB 1 CBB END HET NFF 53 HETSYN NFF Nafacillin, bound form HETNAM NFF (2R,4S)-2-[(1R)-1-{[(2-ethoxynaphthalen-1-yl)carbonyl]a HETNAM 2 NFF mino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo HETNAM 3 NFF xylic acid FORMUL NFF C21 H24 N2 O5 S1 RESIDUE NFG 37 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C11 CONECT C2 4 C1 F C3 H2 CONECT F 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H3O1 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 H4O1 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H62 H61 CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT C11 3 O1 C12 C16 CONECT C12 3 C11 N1 C13 CONECT N1 3 C12 O11 O12 CONECT O11 1 N1 CONECT O12 1 N1 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N2 C15 CONECT N2 3 C14 O21 O22 CONECT O21 1 N2 CONECT O22 1 N2 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3O1 1 O3 CONECT H4 1 C4 CONECT H4O1 1 O4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H6 1 O6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET NFG 37 HETNAM NFG 2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-GLUCOPYRANOSI HETNAM 2 NFG DE FORMUL NFG C12 H13 F1 N2 O9 RESIDUE NFH 51 CONECT C 3 O N1 CA CONECT N 3 CM CN ON CONECT O 1 C CONECT C1 3 O1 N2 CA1 CONECT N1 3 C CA1 HN1 CONECT O1 1 C1 CONECT N2 3 C1 CN2 H2 CONECT CA 4 C CB CN HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CM 3 N OM HM CONECT OM 1 CM CONECT CN 4 N CA HN HNA CONECT ON 2 N HON CONECT CA1 4 C1 N1 CB1 HA1 CONECT CB1 4 CA1 CG1 CG2 CG3 CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT CG1 4 CB1 HG1 HG1A HG1B CONECT CG2 4 CB1 HG2 HG2A HG2B CONECT CG3 4 CB1 HG3 HG3A HG3B CONECT CN2 4 N2 HN2 HN2A H29 CONECT HN1 1 N1 CONECT H2 1 N2 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HM 1 CM CONECT HN 1 CN CONECT HNA 1 CN CONECT HON 1 ON CONECT HA1 1 CA1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HG3 1 CG3 CONECT HG3A 1 CG3 CONECT HG3B 1 CG3 CONECT HN2 1 CN2 CONECT HN2A 1 CN2 CONECT H29 1 CN2 END HET NFH 51 HETNAM NFH N~2~-[(2R)-2-{[formyl(hydroxy)amino]methyl}-4-methylpen HETNAM 2 NFH tanoyl]-N,3-dimethyl-L-valinamide FORMUL NFH C15 H29 N3 O4 RESIDUE NFL 29 CONECT F3 1 C15 CONECT C15 4 F3 F1 F2 C9 CONECT F1 1 C15 CONECT F2 1 C15 CONECT C9 3 C15 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N2 3 C11 C1 HN2 CONECT C1 3 N2 N1 C2 CONECT N1 2 C1 C5 CONECT C2 3 C1 C6 C3 CONECT C6 3 C2 O8 O7 CONECT O8 2 C6 HO8 CONECT O7 1 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET NFL 29 HETSYN NFL 2-[(3-TRIFLUOROMETHYL)PHENYL]AMINO-3-PYRIDINE-CARBOXYLI HETSYN 2 NFL C ACID HETNAM NFL 2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID FORMUL NFL C13 H9 F3 N2 O2 RESIDUE NFM 22 CONECT C1 3 N1 N3 C4 CONECT N1 2 C1 C2 CONECT O1 1 C7 CONECT C2 3 N1 N2 C5 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 H3 CONECT N3 3 C1 HN3 HN3A CONECT C4 3 C1 C3 C6 CONECT N4 3 C6 C7 HN4 CONECT C5 4 C2 H5 H5A H5B CONECT C6 4 C4 N4 H6 H6A CONECT C7 3 O1 N4 H7 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 END HET NFM 22 HETNAM NFM N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamide FORMUL NFM C7 H10 N4 O1 RESIDUE NFN 50 CONECT O1 2 C2 C17 CONECT C4 3 C3 C10 H4 CONECT C3 3 C4 C2 H3 CONECT C10 3 C4 C9 C5 CONECT C2 3 O1 C3 C1 CONECT C9 3 C10 C1 C8 CONECT C1 3 C2 C9 C11 CONECT C5 3 C10 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C9 C7 H8 CONECT O3 1 C14 CONECT C14 3 O3 N2 C12 CONECT N2 3 C14 C16 C13 CONECT C16 4 N2 C21 C15 H16 CONECT C21 3 C16 O4 O5 CONECT O4 1 C21 CONECT O5 1 C21 CONECT C15 4 C16 C19 C20 S1 CONECT C19 4 C15 H191 H192 H193 CONECT C20 4 C15 H201 H202 H203 CONECT S1 2 C15 C13 CONECT C13 4 N2 S1 C12 H13 CONECT C12 4 C14 C13 N1 H12 CONECT N1 3 C12 C11 HN1 CONECT C11 3 C1 N1 O2 CONECT O2 1 C11 CONECT C17 4 O1 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET NFN 50 HETNAM NFN 6-[[(2-ETHOXY-1-NAPHTHALENYL)CARBONYL]AMINO]-3,3-DIMETH HETNAM 2 NFN YL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLAT HETNAM 3 NFN E FORMUL NFN C21 H21 N2 O5 S1 1- RESIDUE NFO 11 CONECT NI 1 O4 CONECT FE 4 C3 C2 C1 O4 CONECT C3 3 FE O3 H3 CONECT C2 2 FE N2 CONECT O3 1 C3 CONECT N2 1 C2 CONECT O1 1 C1 CONECT C1 3 FE O1 H1 CONECT O4 2 NI FE CONECT H3 1 C3 CONECT H1 1 C1 END HET NFO 11 HETNAM NFO NI-FE OXIDIZED ACTIVE CENTER FORMUL NFO C3 H2 Fe1 N1 Ni1 O3 RESIDUE NFP 40 CONECT C1 3 C2 S1 H1 CONECT C2 3 C1 C3 H3 CONECT C3 4 C2 N1 C4 H5 CONECT N1 3 C3 H6 H21 CONECT C4 4 C3 C5 H7 H8 CONECT C5 4 C4 C6 H9 H10 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H11 CONECT C8 3 C7 C9 H12 CONECT C9 3 C8 C10 H13 CONECT C10 3 C9 C11 H14 CONECT C11 3 C6 C10 H15 CONECT C12 3 C13 C17 H16 CONECT C13 3 C12 C14 H17 CONECT C14 3 C13 C15 H18 CONECT C15 3 C14 S1 C16 CONECT S1 4 C1 C15 O1 O2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C16 3 C15 C17 H19 CONECT C17 3 C12 C16 H20 CONECT H1 1 C1 CONECT H3 1 C2 CONECT H5 1 C3 CONECT H6 1 N1 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 N1 END HET NFP 40 HETNAM NFP (1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine FORMUL NFP C17 H19 N1 O2 S1 RESIDUE NFQ 19 CONECT C 3 O1 O2 CA CONECT N 3 CA CF HN CONECT O1 2 C HO1 CONECT O2 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CF 3 N NF HF CONECT NF 2 CF HNF CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD2 CONECT HN 1 N CONECT HO1 1 O1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HF 1 CF CONECT HNF 1 NF CONECT HOD2 1 OD2 END HET NFQ 19 HETSYN NFQ N-formimino-L-Aspartate HETNAM NFQ N-[(E)-iminomethyl]-L-aspartic acid FORMUL NFQ C5 H8 N2 O4 RESIDUE NFR 10 CONECT NI 1 FE CONECT FE 4 NI C3 C2 C1 CONECT C3 3 FE O3 H3 CONECT C2 2 FE N2 CONECT O3 1 C3 CONECT N2 1 C2 CONECT O1 1 C1 CONECT C1 3 FE O1 H1 CONECT H3 1 C3 CONECT H1 1 C1 END HET NFR 10 HETNAM NFR NI-FE REDUCED ACTIVE CENTER FORMUL NFR C3 H2 Fe1 N1 Ni1 O2 RESIDUE NFS 10 CONECT NI1 3 S2 S3 S5 CONECT FE1 2 S1 S2 CONECT FE2 3 S1 S4 S5 CONECT FE3 3 S3 S4 S5 CONECT FE4 3 S1 S3 S4 CONECT S1 3 FE1 FE2 FE4 CONECT S2 2 NI1 FE1 CONECT S3 3 NI1 FE3 FE4 CONECT S4 3 FE2 FE3 FE4 CONECT S5 3 NI1 FE2 FE3 END HET NFS 10 HETNAM NFS FE(4)-NI(1)-S(5) CLUSTER FORMUL NFS Fe4 Ni1 S5 RESIDUE NFT 62 CONECT C46 3 C09 C47 C52 CONECT C08 3 C09 C07 H08 CONECT C09 3 C46 C08 C10 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C06 H11 CONECT C07 3 C08 C06 H07 CONECT C06 3 C11 C07 C15 CONECT C15 4 C06 C16 N24 H15 CONECT C16 4 C15 F35 F36 F37 CONECT F35 1 C16 CONECT F36 1 C16 CONECT F37 1 C16 CONECT N26 3 C41 C22 HN26 CONECT C41 4 N26 C44 H411 H412 CONECT N24 3 C15 C17 HN24 CONECT C17 4 N24 C18 C22 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 H211 H212 H213 CONECT C22 3 N26 C17 O23 CONECT O23 1 C22 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C50 H48 CONECT C50 3 C48 C51 S60 CONECT C51 3 C50 C52 H51 CONECT C52 3 C46 C51 H52 CONECT S60 4 C50 N63 O61 O62 CONECT N63 3 S60 H631 H632 CONECT O61 1 S60 CONECT O62 1 S60 CONECT C44 4 C41 N45 H441 H442 CONECT N45 3 C44 H451 H452 CONECT H08 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H07 1 C07 CONECT H15 1 C15 CONECT HN26 1 N26 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HN24 1 N24 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H631 1 N63 CONECT H632 1 N63 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 N45 CONECT H452 1 N45 END HET NFT 62 HETNAM NFT N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHEN HETNAM 2 NFT YL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE FORMUL NFT C22 H29 F3 N4 O3 S1 RESIDUE NFU 9 CONECT FE 4 NI C1 C2 C3 CONECT NI 1 FE CONECT C1 2 FE N1 CONECT N1 1 C1 CONECT C2 2 FE N2 CONECT N2 1 C2 CONECT C3 3 FE O3 H3 CONECT O3 1 C3 CONECT H3 1 C3 END HET NFU 9 HETSYN NFU NI-FE REDUCED ACTIVE CENTER HETNAM NFU formyl[bis(hydrocyanato-1kappaC)]ironnickel(Fe-Ni) FORMUL NFU C3 H1 Fe1 N2 Ni1 O1 RESIDUE NFV 9 CONECT FE 4 C1 C2 C3 O4 CONECT NI 1 O4 CONECT C1 2 FE O1 CONECT O1 1 C1 CONECT C2 2 FE N2 CONECT N2 1 C2 CONECT C3 2 FE N3 CONECT N3 1 C3 CONECT O4 2 FE NI END HET NFV 9 HETNAM NFV NI-FE OXIDIZED ACTIVE CENTER FORMUL NFV C3 Fe1 N2 Ni1 O2 RESIDUE NFW 65 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C8 C9 H3 CONECT C4 3 C1 C10 H4 CONECT C5 3 C2 C12 H5 CONECT C6 3 C7 C13 H6 CONECT C7 3 C6 C14 H7 CONECT C8 3 C3 C16 H8 CONECT C9 3 C3 O37 H9 CONECT C10 3 C4 C12 C19 CONECT C11 3 C13 C15 C20 CONECT C12 3 C5 C10 C24 CONECT C13 3 C6 C11 C25 CONECT C14 3 C7 C15 O39 CONECT C15 3 C11 C14 O38 CONECT C16 3 C8 C26 O37 CONECT C19 3 C10 N30 O34 CONECT C20 3 C11 O32 O35 CONECT C21 3 C28 O33 O36 CONECT C22 4 C23 O38 H221 H222 CONECT C23 4 C22 C29 O39 H23 CONECT C24 4 C12 N31 H241 H242 CONECT C25 4 C13 N31 H251 H252 CONECT C26 4 C16 N30 H261 H262 CONECT C27 4 N31 H271 H272 H273 CONECT C28 4 C21 C29 H281 H282 CONECT C29 4 C23 C28 H291 H292 CONECT N30 3 C19 C26 H30 CONECT N31 3 C24 C25 C27 CONECT O32 1 C20 CONECT O33 2 C21 H33 CONECT O34 1 C19 CONECT O35 2 C20 H35 CONECT O36 1 C21 CONECT O37 2 C9 C16 CONECT O38 2 C15 C22 CONECT O39 2 C14 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H30 1 N30 CONECT H35 1 O35 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H33 1 O33 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET NFW 65 HETNAM NFW (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-me HETNAM 2 NFW thyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydr HETNAM 3 NFW o-1,4-benzodioxine-5-carboxylic acid FORMUL NFW C27 H28 N2 O8 RESIDUE NFX 42 CONECT F 1 C15 CONECT CL 1 C13 CONECT O02 1 C19 CONECT O03 1 C20 CONECT O 2 C20 HO CONECT N01 3 C03 C04 C11 CONECT N 3 C06 C12 C16 CONECT C01 4 C02 C03 N05 H01 CONECT C02 4 C01 C04 H02 H02A CONECT C03 4 N01 C01 H03 H03A CONECT C04 4 N01 C02 H04 H04A CONECT N05 3 C01 H05 H05A CONECT C06 4 N C08 C09 H06 CONECT C08 4 C06 C09 H08 H08A CONECT C09 4 C06 C08 H09 H09A CONECT C11 3 N01 C13 C15 CONECT C12 3 N C13 C14 CONECT C13 3 CL C11 C12 CONECT C14 3 C12 C17 C19 CONECT C15 3 F C11 C17 CONECT C16 3 N C18 H16 CONECT C17 3 C14 C15 H17 CONECT C18 3 C16 C19 C20 CONECT C19 3 O02 C14 C18 CONECT C20 3 O03 O C18 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H02A 1 C02 CONECT HO 1 O CONECT H05 1 N05 CONECT H05A 1 N05 END HET NFX 42 HETSYN NFX Clinafloxacin HETNAM NFX 7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl- HETNAM 2 NFX 6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid FORMUL NFX C17 H17 Cl1 F1 N3 O3 RESIDUE NFZ 20 CONECT O4 1 C6 CONECT C6 3 O4 N4 N3 CONECT N4 3 C6 HN41 HN42 CONECT N3 3 C6 N2 HN3 CONECT N2 2 N3 C5 CONECT C5 3 N2 C3 H5 CONECT C3 3 C5 C4 O3 CONECT C4 3 C3 C2 H4 CONECT C2 3 C4 C1 H2 CONECT O3 2 C3 C1 CONECT C1 3 C2 O3 N1 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 END HET NFZ 20 HETSYN NFZ 5-NITRO-2-FURALDEHYDE SEMICARBAZONE HETNAM NFZ NITROFURAZONE FORMUL NFZ C6 H6 N4 O4 RESIDUE NG1 35 CONECT P1 4 OP1 OP2 OP3 O1 CONECT OP1 2 P1 HP1 CONECT OP2 2 P1 HP2 CONECT OP3 1 P1 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 P1 C1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT HP1 1 OP1 CONECT HP2 1 OP2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NG1 35 HETNAM NG1 N-ACETYL-ALPHA-D-GALACTOSAMINE 1-PHOSPHATE FORMUL NG1 C8 H16 N1 O9 P1 RESIDUE NG2 69 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H4 CONECT C04 3 C03 C05 H5 CONECT C05 3 C04 C06 C18 CONECT C06 3 C05 C07 H6 CONECT C07 3 C02 C06 O08 CONECT O08 2 C07 C09 CONECT C09 3 O08 C10 C14 CONECT C10 3 C09 C11 H7 CONECT C11 3 C10 N12 H8 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 N17 CONECT C14 3 C09 C13 C15 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 N17 H10 CONECT N17 3 C13 C16 H11 CONECT C18 3 C05 N19 O39 CONECT N19 3 C18 C20 H12 CONECT C20 3 N19 C21 C29 CONECT C21 3 C20 C22 H13 CONECT C22 3 C21 C23 H14 CONECT C23 3 C22 C24 C30 CONECT C24 3 C23 C25 C29 CONECT C25 4 C24 F26 F27 F28 CONECT F26 1 C25 CONECT F27 1 C25 CONECT F28 1 C25 CONECT C29 3 C20 C24 H15 CONECT C30 4 C23 N31 H16 H17 CONECT N31 3 C30 C32 C36 CONECT C32 4 N31 C33 H19 H20 CONECT C33 4 C32 N34 H21 H22 CONECT N34 3 C33 C35 C37 CONECT C35 4 N34 C36 H24 H25 CONECT C36 4 N31 C35 H26 H27 CONECT C37 4 N34 C38 H28 H29 CONECT C38 4 C37 H30 H31 H32 CONECT O39 1 C18 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C06 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 N17 CONECT H12 1 N19 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C29 CONECT H16 1 C30 CONECT H17 1 C30 CONECT H19 1 C32 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C33 CONECT H24 1 C35 CONECT H25 1 C35 CONECT H26 1 C36 CONECT H27 1 C36 CONECT H28 1 C37 CONECT H29 1 C37 CONECT H30 1 C38 CONECT H31 1 C38 CONECT H32 1 C38 END HET NG2 69 HETNAM NG2 N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl HETNAM 2 NG2 )phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)b HETNAM 3 NG2 enzamide FORMUL NG2 C29 H30 F3 N5 O2 RESIDUE NG6 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N O7 CONECT C8 4 C7 H81 H82 H83 CONECT N 3 C2 C7 HN CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 S CONECT O7 1 C7 CONECT S 4 O6 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN 1 N CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOS3 1 O3S END HET NG6 34 HETNAM NG6 N-ACETYL-D-GALACTOSAMINE 6-SULFATE FORMUL NG6 C8 H15 N1 O9 S1 RESIDUE NG7 74 CONECT C 4 F1 F3 F2 C22 CONECT F1 1 C CONECT N 3 C26 C27 C29 CONECT O 1 C17 CONECT S 2 C03 C06 CONECT C01 3 C02 C05 H01 CONECT F3 1 C CONECT N01 2 C03 C04 CONECT O01 1 C07 CONECT C02 3 C01 N02 C03 CONECT F2 1 C CONECT N02 2 C02 C06 CONECT C03 3 S N01 C02 CONECT N03 3 C06 C07 HN03 CONECT C04 3 N01 C05 C11 CONECT N04 3 C17 C18 HN04 CONECT C05 3 C01 C04 H05 CONECT N05 3 C24 C25 C28 CONECT C06 3 S N02 N03 CONECT C07 3 O01 N03 C08 CONECT C08 4 C07 C09 C10 H08 CONECT C09 4 C08 C10 H09 H09A CONECT C10 4 C08 C09 H10 H10A CONECT C11 3 C04 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 O N04 C15 CONECT C18 3 N04 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C C21 C23 CONECT C23 3 C18 C22 H23 CONECT C24 4 N05 C21 H24 H24A CONECT C25 4 N05 C26 H25 H25A CONECT C26 4 N C25 H26 H26A CONECT C27 4 N C28 H27 H27A CONECT C28 4 N05 C27 H28 H28A CONECT C29 4 N C30 H29 H29A CONECT C30 4 C29 H30 H30A H30B CONECT H01 1 C01 CONECT HN03 1 N03 CONECT HN04 1 N04 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET NG7 74 HETSYN NG7 HG-7-85-01 HETNAM NG7 3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]py HETNAM 2 NG7 ridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(tri HETNAM 3 NG7 fluoromethyl)phenyl}benzamide FORMUL NG7 C31 H31 F3 N6 O2 S1 RESIDUE NGA 30 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NGA 30 HETNAM NGA N-ACETYL-D-GALACTOSAMINE FORMUL NGA C8 H15 N1 O6 RESIDUE NGB 57 CONECT O14 1 N1 CONECT N1 3 O14 O13 C16 CONECT O13 1 N1 CONECT C16 3 N1 C17 C15 CONECT C17 3 C16 C18 H1 CONECT C15 3 C16 C14 H2 CONECT C14 3 C15 C13 H3 CONECT C13 3 C14 C18 O7 CONECT C18 3 C17 C13 H4 CONECT O7 2 C13 C7 CONECT C7 4 O7 C8 O11 H5 CONECT C8 4 C7 O8 C9 H6 CONECT O8 2 C8 H7 CONECT C9 4 C8 O9 C10 H8 CONECT O9 2 C9 H9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 H11 CONECT C11 4 C10 O11 C12 H12 CONECT O11 2 C7 C11 CONECT C12 4 C11 O12 H13 H14 CONECT O12 2 C12 C1 CONECT C1 4 O12 C2 O5 H15 CONECT C2 4 C1 O2 C3 H16 CONECT O2 2 C2 H17 CONECT C3 4 C2 O3 C4 H18 CONECT O3 2 C3 H19 CONECT C4 4 C3 O4 C5 H20 CONECT O4 2 C4 H21 CONECT C5 4 C4 O5 C6 H22 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H23 H24 CONECT O6 2 C6 H25 CONECT H1 1 C17 CONECT H2 1 C15 CONECT H3 1 C14 CONECT H4 1 C18 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 O8 CONECT H8 1 C9 CONECT H9 1 O9 CONECT H10 1 C10 CONECT H11 1 O10 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C1 CONECT H16 1 C2 CONECT H17 1 O2 CONECT H18 1 C3 CONECT H19 1 O3 CONECT H20 1 C4 CONECT H21 1 O4 CONECT H22 1 C5 CONECT H23 1 C6 CONECT H24 1 C6 CONECT H25 1 O6 END HET NGB 57 HETSYN NGB P-NITROPHENYL-GENTIOBIOSIDE HETNAM NGB 4-nitrophenyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyr HETNAM 2 NGB anoside FORMUL NGB C18 H25 N1 O13 RESIDUE NGC 41 CONECT O8 2 C8 HO8 CONECT C8 4 O8 C7 H8 H8A CONECT C7 4 C8 O7 C6 H7 CONECT O7 2 C7 HO7 CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 C9 O1 C2 CONECT C9 3 C1 O9B O9A CONECT O9B 2 C9 HO9B CONECT O9A 1 C9 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 N4 H4 CONECT N4 3 C4 C10 HN4 CONECT C10 3 N4 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 O11 H11 H11A CONECT O11 2 C11 HO11 CONECT HO8 1 O8 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT HO9B 1 O9B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO11 1 O11 END HET NGC 41 HETSYN NGC N-glycolylneuraminic acid HETNAM NGC 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D- HETNAM 2 NGC galacto-non-2-ulopyranosonic acid FORMUL NGC C11 H19 N1 O10 RESIDUE NGD 73 CONECT O6A 1 C6A CONECT C6A 3 O6A C5A N1A CONECT C5A 3 C6A N7A C4A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C8A C4A C1' CONECT C4A 3 C5A N9A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N2A N1A CONECT N2A 3 C2A H2A1 H2A2 CONECT N1A 3 C6A C2A HN1A CONECT C1' 4 N9A O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H51 H52 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3 CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3 2 PA PB CONECT PB 4 O3 O1B O2B O5'R CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O5'R 2 PB C5'R CONECT C5'R 4 O5'R C4'R H5'1 H5'2 CONECT C4'R 4 C5'R C3'R O4'R HC4' CONECT C3'R 4 C4'R O3'R C2'R HC3' CONECT O3'R 2 C3'R HO3' CONECT C2'R 4 C3'R O2'R C1'R HC2' CONECT O2'R 2 C2'R HO2' CONECT O4'R 2 C4'R C1'R CONECT C1'R 4 C2'R O4'R N1 HC1' CONECT N1 3 C1'R C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C2 3 N1 C3 H2 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 N7 O7 CONECT N7 3 C7 HN71 HN72 CONECT O7 1 C7 CONECT H8A 1 C8A CONECT H2A1 1 N2A CONECT H2A2 1 N2A CONECT HN1A 1 N1A CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H51 1 C5' CONECT H52 1 C5' CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT H5'1 1 C5'R CONECT H5'2 1 C5'R CONECT HC4' 1 C4'R CONECT HC3' 1 C3'R CONECT HO3' 1 O3'R CONECT HC2' 1 C2'R CONECT HO2' 1 O2'R CONECT HC1' 1 C1'R CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET NGD 73 HETSYN NGD NICOTINAMIDE GUANINE DINUCLEOTIDE HETNAM NGD 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R HETNAM 2 NGD ,3S,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)- HETNAM 3 NGD 3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOS HETNAM 4 NGD PHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROX HETNAM 5 NGD YTETRAHYDROFURAN-2-YL]PYRIDINIUM FORMUL NGD C21 H28 N7 O15 P2 1+ RESIDUE NGE 41 CONECT O8 2 C8 H8 CONECT C8 4 O8 C7 H81C H82C CONECT C7 4 C8 O7 C6 H7 CONECT O7 2 C7 HA CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HB CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C20 CONECT C9 3 O9B O9A C20 CONECT O9B 1 C9 CONECT O9A 2 C9 H9A CONECT O1 2 C20 H1 CONECT C2 4 C3 C20 H21C H22C CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HC CONECT C4 4 C5 C3 N4 H4 CONECT N4 3 C4 C10 HD CONECT C20 4 O5 C9 O1 C2 CONECT C10 3 N4 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 O11 H111 H112 CONECT O11 2 C11 H11 CONECT H8 1 O8 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H7 1 C7 CONECT HA 1 O7 CONECT H6 1 C6 CONECT HB 1 O6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H9A 1 O9A CONECT H1 1 O1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT HC 1 O3 CONECT HD 1 N4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H11 1 O11 END HET NGE 41 HETSYN NGE N-GLYCOLYLNEURAMINIC ACID HETNAM NGE 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-beta-D-g HETNAM 2 NGE alacto-non-2-ulopyranosonic acid FORMUL NGE C11 H19 N1 O10 RESIDUE NGF 41 CONECT O10 1 C10 CONECT C10 3 O10 C11 N5 CONECT C11 4 C10 O5 H1 H2 CONECT N5 3 C10 C5 H3 CONECT C5 4 N5 C4 C6 H4 CONECT C4 4 C5 O4 C3 H5 CONECT O4 2 C4 H6 CONECT C3 4 C4 C2 H7 H8 CONECT C6 4 C5 O6 C7 H9 CONECT O6 2 C6 H10 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 3 C2 O1 O3 CONECT O1 1 C1 CONECT O3 2 C1 H11 CONECT C7 4 C6 O7 C8 H12 CONECT O7 2 C7 H13 CONECT C8 4 C7 O8 C9 H14 CONECT O8 2 C8 H15 CONECT C9 4 C8 O9 H16 H17 CONECT O9 2 C9 H18 CONECT O5 2 C11 H19 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 N5 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 O4 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C6 CONECT H10 1 O6 CONECT H11 1 O3 CONECT H12 1 C7 CONECT H13 1 O7 CONECT H14 1 C8 CONECT H15 1 O8 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 O9 CONECT H19 1 O5 END HET NGF 41 HETSYN NGF N-glycolylneuraminic acid, ketone form HETNAM NGF 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-D-galact HETNAM 2 NGF o-non-2-ulosonic acid FORMUL NGF C11 H19 N1 O10 RESIDUE NGH 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S1 CONECT O1 2 C3 C7 CONECT C7 4 O1 H71 H72 H73 CONECT S1 4 C6 O2 O3 N CONECT O2 1 S1 CONECT O3 1 S1 CONECT N 3 S1 C9 C10 CONECT C9 4 N C12 H91 H92 CONECT C10 4 N C11 H101 H102 CONECT C11 3 C10 N1 O5 CONECT N1 3 C11 O4 HN1 CONECT O4 2 N1 HO4 CONECT O5 1 C11 CONECT C12 4 C9 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN1 1 N1 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET NGH 41 HETNAM NGH N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC HETNAM 2 NGH ACID FORMUL NGH C13 H20 N2 O5 S1 RESIDUE NGI 65 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C2 C3 HN1 CONECT O1 1 C3 CONECT C2 4 C1 N1 H2 H2A CONECT N2 3 C5 C8 C23 CONECT O2 2 C4 C5 CONECT C3 3 N1 O1 C4 CONECT N3 2 C8 C9 CONECT O3 2 C6 HO3 CONECT C4 4 O2 C3 C7 H4 CONECT N4 3 C10 HN4 HN4A CONECT O4 2 C7 HO4 CONECT C5 4 N2 O2 C6 H5 CONECT N5 2 C10 C11 CONECT O5 2 C20 HO5 CONECT C6 4 O3 C5 C7 H6 CONECT N6 3 C11 C12 HN6 CONECT O6 1 C20 CONECT C7 4 C4 O4 C6 H7 CONECT N7 2 C11 C23 CONECT C8 3 N2 N3 H8 CONECT C9 3 N3 C10 C23 CONECT C10 3 N4 N5 C9 CONECT C11 3 N5 N6 N7 CONECT C12 4 N6 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 C22 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 O5 O6 C19 CONECT C21 3 C17 C22 H21 CONECT C22 3 C14 C21 H22 CONECT C23 3 N2 N7 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 END HET NGI 65 HETNAM NGI 2-[P-(2-CARBOXYETHYL)PHENYLETHYL-AMINO]-5'-N-ETHYLCARBO HETNAM 2 NGI XAMIDO ADENOSINE FORMUL NGI C23 H29 N7 O6 RESIDUE NGK 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N O7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N 3 C2 C7 H CONECT O1 2 C1 HA CONECT O3 2 C3 HB CONECT O4 2 C4 S CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O7 1 C7 CONECT S 4 O4 O1S O2S O3S CONECT O1S 1 S CONECT O2S 2 S H2S CONECT O3S 1 S CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H 1 N CONECT HA 1 O1 CONECT HB 1 O3 CONECT H6 1 O6 CONECT H2S 1 O2S END HET NGK 34 HETNAM NGK 2-(ACETYLAMINO)-2-DEOXY-4-O-SULFO-ALPHA-D-GALACTOPYRANO HETNAM 2 NGK SE FORMUL NGK C8 H15 N1 O9 S1 RESIDUE NGL 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N O7 CONECT C8 4 C7 H81 H82 H83 CONECT N 3 C2 C7 HN CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 S CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT S 4 O4 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN 1 N CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HOS3 1 O3S END HET NGL 34 HETNAM NGL ACETYLGALACTOSAMINE-4-SULFATE FORMUL NGL C8 H15 N1 O9 S1 RESIDUE NGM 105 CONECT C1 3 C2 C16 O1 CONECT C2 3 C1 C3 C34 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C17 O4 CONECT C5 3 C17 C18 O5 CONECT C6 3 C18 C19 O6 CONECT C7 4 C8 C19 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C14 C20 H10 CONECT C11 3 C20 C21 H11 CONECT C12 3 C16 C21 O12 CONECT C13 4 C9 H131 H132 H133 CONECT C14 3 C10 O10 O14 CONECT C15 4 O10 H151 H152 H153 CONECT C16 3 C1 C12 C17 CONECT C17 3 C4 C5 C16 CONECT C18 3 C5 C6 C21 CONECT C19 3 C6 C7 C20 CONECT C20 3 C10 C11 C19 CONECT C21 3 C11 C12 C18 CONECT C22 4 C34 H221 H222 H223 CONECT C23 4 N1 H231 H232 H233 CONECT C24 4 N1 H241 H242 H243 CONECT C25 4 C5' H251 H252 H253 CONECT C26 4 O4' H261 H262 H263 CONECT C27 4 O3' H271 H272 H273 CONECT C28 4 C3' H281 H282 H283 CONECT C29 4 O2' H291 H292 H293 CONECT C30 4 C31 O1 O2 H30 CONECT C31 4 C30 C32 O15 H31 CONECT C32 4 C31 C33 N1 H32 CONECT C33 4 C32 C34 O16 H33 CONECT C34 4 C2 C22 C33 O2 CONECT C1' 4 C2' O7 O1' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C28 C2' C4' O3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C25 C4' O1' H5' CONECT N1 3 C23 C24 C32 CONECT O1 2 C1 C30 CONECT O2 2 C30 C34 CONECT O4 2 C4 HO4 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1' CONECT O9 2 C9 HO9 CONECT O10 2 C14 C15 CONECT O14 1 C14 CONECT O12 1 C12 CONECT O15 2 C31 H15 CONECT O16 2 C33 H16 CONECT O1' 2 C1' C5' CONECT O2' 2 C29 C2' CONECT O3' 2 C27 C3' CONECT O4' 2 C26 C4' CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT H15 1 O15 CONECT H16 1 O16 END HET NGM 105 HETNAM NGM NOGALAMYCIN FORMUL NGM C39 H49 N1 O16 RESIDUE NGN 1 END HET NGN 1 HETNAM NGN NITROGEN FORMUL NGN N1 RESIDUE NGO 28 CONECT C1 4 C2 O1 O5 HC1 CONECT C2 4 C1 C3 N2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT C7 3 C8 N2 O1 CONECT C8 4 C7 HC81 HC82 HC83 CONECT N2 3 C2 C7 HN CONECT O1 2 C1 C7 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HN 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NGO 28 HETSYN NGO N-ACETYLGLUCOSAMINE-OXAZOLINIUM ION INTERMEDIATE HETNAM NGO 2-METHYL-4,5-DIHYDRO-(1,2-DIDEOXY-ALPHA-D-GLUCOPYRANOSO HETNAM 2 NGO )[2,1-D]-1,3-OXAZOLE FORMUL NGO C8 H14 N1 O5 1+ RESIDUE NGP 108 CONECT C1 3 C2 C16 O1 CONECT C2 3 C1 C3 C34 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C17 O4 CONECT C5 3 C17 C18 O5 CONECT C6 3 C18 C19 O6 CONECT C7 4 C8 C19 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C14 C20 H10 CONECT C11 3 C20 C21 H11 CONECT C12 3 C16 C21 O12 CONECT C13 4 C9 H131 H132 H133 CONECT C14 3 C10 O10 O14 CONECT C15 4 O10 H151 H152 H153 CONECT C16 3 C1 C12 C17 CONECT C17 3 C4 C5 C16 CONECT C18 3 C5 C6 C21 CONECT C19 4 C6 C7 C20 H119 CONECT C20 3 C10 C11 C19 CONECT C21 4 C11 C12 C18 H221 CONECT C22 4 C34 H22A H222 H223 CONECT C23 4 N1 H231 H232 H233 CONECT C24 4 N1 H241 H242 H243 CONECT C25 4 C5' H251 H252 H253 CONECT C26 4 O4' H261 H262 H263 CONECT C27 4 O3' H271 H272 H273 CONECT C28 4 C3' H281 H282 H283 CONECT C29 4 O2' H291 H292 H293 CONECT C30 4 C31 O1 O2 H30 CONECT C31 4 C30 C32 O15 H31 CONECT C32 4 C31 C33 N1 H32 CONECT C33 4 C32 C34 O16 H33 CONECT C34 4 C2 C22 C33 O2 CONECT C1' 4 C2' O7 O1' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C28 C2' C4' O3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C25 C4' O1' H5' CONECT N1 4 C23 C24 C32 HN1 CONECT O1 2 C1 C30 CONECT O2 2 C30 C34 CONECT O4 2 C4 HO4 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1' CONECT O9 2 C9 HO9 CONECT O10 2 C14 C15 CONECT O14 1 C14 CONECT O12 1 C12 CONECT O15 2 C31 H15 CONECT O16 2 C33 H16 CONECT O1' 2 C1' C5' CONECT O2' 2 C29 C2' CONECT O3' 2 C27 C3' CONECT O4' 2 C26 C4' CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H119 1 C19 CONECT H221 1 C21 CONECT H22A 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HN1 1 N1 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT H15 1 O15 CONECT H16 1 O16 END HET NGP 108 HETNAM NGP NOGALAMYCIN (PROTONATED FORM) FORMUL NGP C39 H52 N1 O16 1+ RESIDUE NGQ 24 CONECT C 3 O1 O2 CA CONECT N 3 CA CF HN CONECT O1 2 C HO1 CONECT O2 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CF 3 N NF NG CONECT NF 2 CF HNF CONECT CG 4 CB CD HG HGA CONECT NG 3 CF HNG HNGA CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN 1 N CONECT HO1 1 O1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HNF 1 NF CONECT HG 1 CG CONECT HGA 1 CG CONECT HNG 1 NG CONECT HNGA 1 NG CONECT HOE2 1 OE2 END HET NGQ 24 HETSYN NGQ N-Guanidino-L-Glutamate HETNAM NGQ N-carbamimidoyl-L-glutamic acid FORMUL NGQ C6 H11 N3 O4 RESIDUE NGR 45 CONECT O2 2 C2 HO2 CONECT C1 4 OA C2 O5 H1 CONECT OA 2 C1 C13 CONECT C2 4 O2 C1 C3 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C11 4 O11 C12 O15 H11 CONECT O11 2 C11 HO11 CONECT HO11 1 O11 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT HO12 1 O12 CONECT C13 4 OA C12 C14 H13 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 HO14 CONECT HO14 1 O14 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C11 C15 CONECT C16 4 C15 O16 H16 H16A CONECT O16 2 C16 HO16 CONECT HO16 1 O16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 END HET NGR 45 HETNAM NGR 3-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose FORMUL NGR C12 H22 O11 RESIDUE NGS 34 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O1 2 C1 H14 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT O6 2 C6 S CONECT N 3 C2 C HN CONECT C 3 N O CH3 CONECT O 1 C CONECT CH3 4 C HH3 HH3A HH3B CONECT S 4 O6 O7 O8 O9 CONECT O7 1 S CONECT O8 2 S H15 CONECT O9 1 S CONECT O4 2 C4 HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO3 1 O3 CONECT HN 1 N CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HH3B 1 CH3 CONECT HO4 1 O4 CONECT H14 1 O1 CONECT H15 1 O8 END HET NGS 34 HETSYN NGS N-ACETYL-D-GLUCOSAMINE-6-SULFATE HETNAM NGS 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranose FORMUL NGS C8 H15 N1 O9 S1 RESIDUE NGT 27 CONECT C1 4 C2 S1 O5 HC1 CONECT C2 4 C1 C3 N2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT C7 3 C8 N2 S1 CONECT C8 4 C7 HC81 HC82 HC83 CONECT N2 2 C2 C7 CONECT S1 2 C1 C7 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NGT 27 HETNAM NGT 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETR HETNAM 2 NGT AHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL FORMUL NGT C8 H13 N1 O4 S1 RESIDUE NGU 106 CONECT C1 3 C2 C21 O1 CONECT C2 3 C1 C3 C34 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C16 O4 CONECT C5 3 C16 C17 O5 CONECT C6 3 C17 C18 O6 CONECT C7 4 C8 C18 O7 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C14 C19 H10 CONECT C11 3 C19 C20 H11 CONECT C12 3 C20 C21 O12 CONECT C13 4 C9 H131 H132 H133 CONECT C14 3 C10 O10 O14 CONECT C15 4 O10 H151 H152 H153 CONECT C16 3 C4 C5 C21 CONECT C17 3 C5 C6 C20 CONECT C18 3 C6 C7 C19 CONECT C19 3 C10 C11 C18 CONECT C20 3 C11 C12 C17 CONECT C21 3 C1 C12 C16 CONECT O1 2 C1 C30 CONECT O4 2 C4 HO4 CONECT O5 1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C1' CONECT O9 2 C9 HO9 CONECT O10 2 C14 C15 CONECT O14 1 C14 CONECT O12 1 C12 CONECT C1' 4 O7 C2' O1' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' C28 O3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C25 O1' H5' CONECT C25 4 C5' H251 H252 H253 CONECT C26 4 O4' H261 H262 H263 CONECT C27 4 O3' H271 H272 H273 CONECT C28 4 C3' H281 H282 H283 CONECT C29 4 O2' H291 H292 H293 CONECT O1' 2 C1' C5' CONECT O2' 2 C2' C29 CONECT O3' 2 C3' C27 CONECT O4' 2 C4' C26 CONECT C30 4 O1 C31 O2 H30 CONECT C31 4 C30 C32 O15 H31 CONECT C32 4 C31 C33 N1 H32 CONECT C33 4 C32 C34 O16 H33 CONECT C34 4 C2 C33 C22 O2 CONECT C22 4 C34 H221 H222 H223 CONECT C23 4 N1 O23 H231 H232 CONECT C24 4 N1 H241 H242 H243 CONECT N1 3 C32 C23 C24 CONECT O2 2 C30 C34 CONECT O15 2 C31 H15 CONECT O16 2 C33 H16 CONECT O23 2 C23 H23 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H15 1 O15 CONECT H16 1 O16 CONECT H23 1 O23 END HET NGU 106 HETNAM NGU U-58872, HYDROXY DERIVATIVE OF NOGALAMYCIN FORMUL NGU C39 H49 N1 O17 RESIDUE NGV 42 CONECT O17 1 C14 CONECT C14 3 O17 O16 C10 CONECT O16 2 C14 C15 CONECT C15 4 O16 H151 H152 H153 CONECT C10 3 C14 C9 C19 CONECT C9 3 C10 C13 C8 CONECT C13 4 C9 H131 H132 H133 CONECT C8 4 C9 C7 H81 H82 CONECT C19 3 C10 C20 C11 CONECT C20 3 C19 C7 C6 CONECT C7 3 C8 C20 O22 CONECT O22 1 C7 CONECT C11 3 C19 C18 H11 CONECT C18 3 C11 C17 C12 CONECT C17 3 C18 C5 C6 CONECT C5 3 C17 O20 C16 CONECT O20 1 C5 CONECT C6 3 C20 C17 O21 CONECT O21 2 C6 H21 CONECT C12 3 C18 O18 C21 CONECT O18 1 C12 CONECT C21 3 C12 C1 C16 CONECT C1 3 C21 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C16 3 C5 C21 C4 CONECT C4 3 C3 C16 O19 CONECT O19 2 C4 H19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H21 1 O21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H19 1 O19 END HET NGV 42 HETSYN NGV NOGALAVIKETONE HETNAM NGV METHYL 5,7-DIHYDROXY-2-METHYL-4,6,11-TRIOXO-3,4,6,11-TE HETNAM 2 NGV TRAHYDROTETRACENE-1-CARBOXYLATE FORMUL NGV C21 H14 O7 RESIDUE NGW 29 CONECT O4 2 C4 H4 CONECT C4 4 O4 C3 C5 HA CONECT C3 4 C4 O3 C2 H3 CONECT C5 4 C4 O5 C6 H5 CONECT O3 2 C3 HB CONECT C2 4 C3 N2 C1 H2 CONECT N2 3 C2 C7 HC CONECT C1 4 C2 S1 O5 H1 CONECT C7 4 N2 C8 S1 H7 CONECT C8 4 C7 H81C H82C H83C CONECT S1 2 C1 C7 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 N2 CONECT H1 1 C1 CONECT H6 1 O6 CONECT H7 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H61C 1 C6 CONECT H62C 1 C6 END HET NGW 29 HETNAM NGW (2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5 HETNAM 2 NGW ,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-dio HETNAM 3 NGW l FORMUL NGW C8 H15 N1 O4 S1 RESIDUE NGY 34 CONECT O1 2 C1 H15 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O3 2 C3 HO3 CONECT O4 2 C4 H13 CONECT O5 2 C1 C5 CONECT O6 2 C6 S CONECT N 3 C2 C HN CONECT C 3 N O CH3 CONECT O 1 C CONECT CH3 4 C HH3 HH3A HH3B CONECT S 4 O6 O7 O8 O9 CONECT O7 1 S CONECT O8 1 S CONECT O9 2 S H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO3 1 O3 CONECT HN 1 N CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HH3B 1 CH3 CONECT H13 1 O4 CONECT H14 1 O9 CONECT H15 1 O1 END HET NGY 34 HETSYN NGY Sulfated glycosaminoglycan HETNAM NGY 2-(acetylamino)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose FORMUL NGY C8 H15 N1 O9 S1 RESIDUE NGZ 30 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HB 1 O4 CONECT HO6 1 O6 CONECT HO1 1 O1 END HET NGZ 30 HETNAM NGZ 2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSE FORMUL NGZ C8 H15 N1 O6 RESIDUE NH 2 CONECT N 1 H CONECT H 1 N END HET NH 2 HETNAM NH AMINO SUBSTITUTION GROUP FORMUL NH H1 N1 RESIDUE NH1 72 CONECT O4 2 C23 H37 CONECT C23 3 O4 C20 C25 CONECT C20 3 C23 C17 H35 CONECT C17 3 C20 C29 H34 CONECT C29 3 C17 C14 C8 CONECT C14 3 C29 C25 H33 CONECT C25 3 C23 C14 H36 CONECT C8 4 C29 C7 H6 H7 CONECT C7 4 C8 C3 H4 H5 CONECT C3 4 C7 O2 C4 C22 CONECT O2 2 C3 C1 CONECT C1 3 O2 O1 C6 CONECT O1 1 C1 CONECT C6 3 C1 S1 C5 CONECT S1 2 C6 C21 CONECT C21 3 S1 C24 C18 CONECT C24 3 C21 C12 H9 CONECT C12 3 C24 C2 C11 CONECT C2 3 C12 N1 C15 CONECT N1 3 C2 H13 H14 CONECT C15 3 C2 C18 H8 CONECT C18 3 C21 C15 C26 CONECT C26 4 C18 C10 C27 C9 CONECT C10 4 C26 H15 H16 H17 CONECT C27 4 C26 H18 H19 H20 CONECT C9 4 C26 H21 H22 H23 CONECT C11 4 C12 H10 H11 H12 CONECT C5 3 C6 O3 C4 CONECT O3 2 C5 H3 CONECT C4 4 C3 C5 H1 H2 CONECT C22 4 C3 C13 C19 H32 CONECT C13 4 C22 C28 H24 H25 CONECT C28 4 C13 C16 H26 H27 CONECT C16 4 C28 C19 H28 H29 CONECT C19 4 C22 C16 H30 H31 CONECT H37 1 O4 CONECT H35 1 C20 CONECT H34 1 C17 CONECT H33 1 C14 CONECT H36 1 C25 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H9 1 C24 CONECT H13 1 N1 CONECT H14 1 N1 CONECT H8 1 C15 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C9 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H3 1 O3 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H32 1 C22 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C28 CONECT H27 1 C28 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C19 CONECT H31 1 C19 END HET NH1 72 HETNAM NH1 3-(4-AMINO-2-TERT-BUTYL-5-METHYL-PHENYLSULFANYL)-6-CYCL HETNAM 2 NH1 OPENTYL-4-HYDROXY-6-[2-(4-HYDROXY-PHENYL)-ETHYL]-5,6-DI HETNAM 3 NH1 HYDRO-PYRAN-2-ONE FORMUL NH1 C29 H37 N1 O4 S1 RESIDUE NH2 3 CONECT N 2 HN1 HN2 CONECT HN1 1 N CONECT HN2 1 N END HET NH2 3 HETNAM NH2 AMINO GROUP FORMUL NH2 H2 N1 RESIDUE NH3 4 CONECT N 3 HN1 HN2 HN3 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET NH3 4 HETNAM NH3 AMMONIA FORMUL NH3 H3 N1 RESIDUE NH4 5 CONECT N 4 HN1 HN2 HN3 HN4 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT HN4 1 N END HET NH4 5 HETNAM NH4 AMMONIUM ION FORMUL NH4 H4 N1 1+ RESIDUE NH5 77 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL39 CONECT C4 3 C3 C5 CL38 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N9 H8 H8A CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 C32 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O31 CONECT C24 3 C23 C25 N30 CONECT C25 3 C20 C24 O26 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H27 H27A CONECT C28 3 C27 O29 N30 CONECT O29 1 C28 CONECT N30 3 C24 C28 HN30 CONECT O31 2 C23 HO31 CONECT C32 4 N14 C33 C37 H32 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C32 C36 H37 H37A CONECT CL38 1 C4 CONECT CL39 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN30 1 N30 CONECT HO31 1 O31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 END HET NH5 77 HETNAM NH5 N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[ HETNAM 2 NH5 2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)e HETNAM 3 NH5 thyl]amino}ethyl)-beta-alaninamide FORMUL NH5 C29 H38 Cl2 N4 O4 RESIDUE NH7 66 CONECT C2 3 N1 N3 H2 CONECT C7 4 C10 C21 C5 O8 CONECT C10 3 C7 C11 O9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C41 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C31 C17 CONECT C21 3 C7 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 CL27 CONECT C31 3 C16 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT N1 3 C2 C5 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C7 N1 C4 CONECT C6 4 N1 H6 H6A H6B CONECT O8 2 C7 HO8 CONECT O9 2 C10 C17 CONECT C17 3 C12 C16 O9 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT CL27 1 C24 CONECT C36 3 C31 C35 H36 CONECT C41 3 C14 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 N44 HN43 CONECT N44 3 N43 C45 C49 CONECT C45 4 N44 C46 H45 H45A CONECT C46 4 C45 O47 H46 H46A CONECT O47 2 C46 C48 CONECT C48 4 O47 C49 H48 H48A CONECT C49 4 N44 C48 H49 H49A CONECT H2 1 C2 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO8 1 O8 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H36 1 C36 CONECT HN43 1 N43 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 END HET NH7 66 HETNAM NH7 2-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5 HETNAM 2 NH7 -yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-ca HETNAM 3 NH7 rboxamide FORMUL NH7 C30 H27 Cl1 N4 O4 RESIDUE NH8 53 CONECT C2 3 N1 N3 H2 CONECT C7 4 C10 C21 C5 O8 CONECT C10 3 C7 C11 O9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N41 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C31 C17 CONECT C21 3 C7 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C27 C23 C25 CONECT C27 2 C24 N28 CONECT C31 3 C16 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 C37 CONECT N1 3 C2 C5 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C7 N1 C4 CONECT C6 4 N1 H6 H6A H6B CONECT O8 2 C7 HO8 CONECT O9 2 C10 C17 CONECT C17 3 C12 C16 O9 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N28 1 C27 CONECT C36 3 C31 C35 H36 CONECT C37 2 C35 N38 CONECT N38 1 C37 CONECT N41 3 C14 O42 O43 CONECT O42 1 N41 CONECT O43 1 N41 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO8 1 O8 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H36 1 C36 END HET NH8 53 HETNAM NH8 3-{2-[(S)-(4-cyanophenyl)(hydroxy)(1-methyl-1H-imidazol HETNAM 2 NH8 -5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitrile FORMUL NH8 C27 H17 N5 O4 RESIDUE NHB 41 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 H10 CONECT N11 2 C10 C6 CONECT C6 3 C7 N11 C4 CONECT C4 3 C6 S5 C3 CONECT S5 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 S5 C2 S12 CONECT S12 4 C1 O13 O14 N15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT N15 3 S12 C16 C17 CONECT C16 4 N15 H161 H162 H163 CONECT C17 3 N15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 C23 CONECT C23 3 C20 O25 N24 CONECT O25 1 C23 CONECT N24 3 C23 O26 H24 CONECT O26 2 N24 H26 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H24 1 N24 CONECT H26 1 O26 END HET NHB 41 HETNAM NHB N-HYDROXY-4-(METHYL{[5-(2-PYRIDINYL)-2-THIENYL]SULFONYL HETNAM 2 NHB }AMINO)BENZAMIDE FORMUL NHB C17 H15 N3 O4 S2 RESIDUE NHC 29 CONECT O2 1 C8 CONECT C8 3 O2 O4 C3 CONECT O4 2 C8 HO4 CONECT C3 4 C8 C7 C4 C2 CONECT C7 4 C3 H7 H7A H7B CONECT C4 4 C3 C10 C9 C6 CONECT C10 4 C4 H10 H10A H10B CONECT C9 3 C4 O3 O5 CONECT O3 1 C9 CONECT O5 2 C9 HO5 CONECT C2 4 C3 C1 O1 H2 CONECT C1 4 C2 C5 H1 H1A CONECT C5 4 C1 C6 H5 H5A CONECT C6 4 C4 C5 O1 H6 CONECT O1 2 C2 C6 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 END HET NHC 29 HETSYN NHC Cantharidic acid HETNAM NHC (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2 HETNAM 2 NHC ,3-dicarboxylic acid FORMUL NHC C10 H14 O5 RESIDUE NHD 70 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A O6A N1A CONECT O6A 2 C6A H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H6A 1 O6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET NHD 70 HETNAM NHD NICOTINAMIDE PURIN-6-OL-DINUCLEOTIDE FORMUL NHD C21 H26 N6 O15 P2 RESIDUE NHE 30 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' C6' N HC'1 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N 3 C1' C1 HN CONECT C1 4 N C2 HC11 HC12 CONECT C2 4 C1 S HC21 HC22 CONECT S 4 C2 O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT C5' 4 C6' C4' H5'1 H5'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HC'1 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN 1 N CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HO3 1 O3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET NHE 30 HETSYN NHE N-CYCLOHEXYLTAURINE; CHES HETNAM NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID FORMUL NHE C8 H17 N1 O3 S1 RESIDUE NHF 21 CONECT O4 2 C4 HO4 CONECT C6 4 C5 O6 H6 H6A CONECT C5 4 C6 C4 O5 H5 CONECT C4 4 O4 C5 C3 H4 CONECT O3 2 C3 HO3 CONECT C3 4 C4 O3 C2 H3 CONECT C2 3 C3 C1 O2 CONECT C1 4 C2 O5 H1 H1A CONECT O2 1 C2 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO6 1 O6 END HET NHF 21 HETNAM NHF 1,5-anhydro-D-fructose FORMUL NHF C6 H10 O5 RESIDUE NHG 28 CONECT CW2 3 CW3 CW1 HW2 CONECT CW3 3 CW2 CW7 CW4 CONECT CW7 4 CW3 CK2 CW9 CW8 CONECT CK2 4 CW7 HK21 HK22 HK23 CONECT CW9 4 CW7 CK1 HW91 HW92 CONECT CK1 4 CW9 NW2 HK11 HK12 CONECT NW2 3 CK1 CW8 HA CONECT CW8 4 CW7 NW2 NW1 HW8 CONECT NW1 3 CW8 CW4 HW1 CONECT CW4 3 CW3 NW1 CW5 CONECT CW5 3 CW4 CW6 HW5 CONECT CW6 3 CW5 CW1 HW6 CONECT CW1 3 CW2 CW6 OW1 CONECT OW1 2 CW1 HB CONECT HW2 1 CW2 CONECT HK21 1 CK2 CONECT HK22 1 CK2 CONECT HK23 1 CK2 CONECT HW91 1 CW9 CONECT HW92 1 CW9 CONECT HW8 1 CW8 CONECT HK11 1 CK1 CONECT HK12 1 CK1 CONECT HA 1 NW2 CONECT HW1 1 NW1 CONECT HW5 1 CW5 CONECT HW6 1 CW6 CONECT HB 1 OW1 END HET NHG 28 HETNAM NHG BIS-NORESEROLINE FORMUL NHG C11 H14 N2 O1 RESIDUE NHH 32 CONECT N7 3 C8 HN71 HN72 CONECT C8 3 N7 N8 N6 CONECT N8 3 C8 HN81 HN82 CONECT N6 2 C8 N5 CONECT N5 2 N6 C4 CONECT C4 3 N5 C5 C3 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C6 C2 N1 CONECT N1 2 C1 N2 CONECT N2 2 N1 C7 CONECT C7 3 N2 N3 N4 CONECT N3 3 C7 HN31 HN32 CONECT N4 3 C7 HN41 HN42 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET NHH 32 HETNAM NHH N'-{4-[2-(DIAMINOMETHYLIDENE)HYDRAZONO]CYCLOHEXYLIDEN}A HETNAM 2 NHH MINOMETHANEHYDRAZONAMIDE FORMUL NHH C8 H16 N8 RESIDUE NHI 40 CONECT C01 3 O01 O02 C19 CONECT N01 3 C09 C12 HN01 CONECT O01 1 C01 CONECT N02 2 C12 C13 CONECT O02 2 C01 HO02 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 HN04 CONECT C05 3 C06 C10 H05 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H10 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 N03 C14 H15 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C01 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O25 1 C11 CONECT O26 2 C11 HO26 CONECT HN01 1 N01 CONECT HO02 1 O02 CONECT HN04 1 N04 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO26 1 O26 END HET NHI 40 HETNAM NHI 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid FORMUL NHI C18 H14 N4 O4 RESIDUE NHJ 41 CONECT N01 3 C11 C12 HN01 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 HN04 CONECT N05 3 C23 HN05 HN0A CONECT C06 3 C07 C11 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 C23 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 N01 C06 C10 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 N03 C14 H15 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 H21 CONECT C22 4 C20 F25 F26 F27 CONECT C23 3 N05 C08 O24 CONECT O24 1 C23 CONECT F25 1 C22 CONECT F26 1 C22 CONECT F27 1 C22 CONECT HN01 1 N01 CONECT HN04 1 N04 CONECT HN05 1 N05 CONECT HN0A 1 N05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 END HET NHJ 41 HETNAM NHJ 4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl) HETNAM 2 NHJ amino]benzamide FORMUL NHJ C18 H14 F3 N5 O1 RESIDUE NHK 36 CONECT O4 1 S1 CONECT S1 4 O4 O3 N2 C3 CONECT O3 1 S1 CONECT N2 3 S1 C10 C8 CONECT C10 4 N2 C9 H10 H10A CONECT C9 3 C10 O1 N1 CONECT O1 1 C9 CONECT N1 3 C9 O2 HN1 CONECT O2 2 N1 HO2 CONECT C8 4 N2 C6 H8 H8A CONECT C6 4 C8 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C3 3 S1 C5 C1 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C4 H7 CONECT C4 3 C7 C2 O5 CONECT C2 3 C4 C1 H2 CONECT C1 3 C3 C2 H1 CONECT O5 2 C4 C11 CONECT C11 4 O5 H11 H11A H11B CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET NHK 36 HETNAM NHK N-hydroxy-N~2~-(2-hydroxyethyl)-N~2~-[(4-methoxyphenyl) HETNAM 2 NHK sulfonyl]glycinamide FORMUL NHK C11 H16 N2 O6 S1 RESIDUE NHL 38 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C3 H7 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 HC2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C10 CONECT C10 3 C4 C9 H10 CONECT C9 3 C8 C10 C11 CONECT C11 4 C9 CG H111 H112 CONECT CG 4 C11 CD CB HG CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HE2 CONECT OE1 1 CD CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB N C H15 CONECT N 3 CA H H2 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT H8 1 C8 CONECT H7 1 C7 CONECT HC2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HG 1 CG CONECT HE2 1 OE2 CONECT HB3 1 CB CONECT HB2 1 CB CONECT H15 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET NHL 38 HETSYN NHL GAMMA-2-NAPHTHYLMETHYL-D-GLUTAMIC ACID HETNAM NHL (4S)-4-(2-NAPHTHYLMETHYL)-D-GLUTAMIC ACID FORMUL NHL C16 H17 N1 O4 RESIDUE NHM 128 CONECT N6A 3 C6A HN61 HN62 CONECT C6A 3 N6A N1A C5A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C6A C4A N7A CONECT N9A 3 C4A C8A C1X CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT CEM 4 CDM HEM1 HEM2 HEM3 CONECT CAM 4 CBM C9M HAM1 HAM2 CONECT CBM 4 CAM CCM HBM1 HBM2 CONECT CCM 4 CBM CDM HCM1 HCM2 CONECT CDM 4 CEM CCM HDM1 HDM2 CONECT C9M 4 CAM C8M H9M1 H9M2 CONECT C8M 4 C9M C7M H8M1 H8M2 CONECT C7M 4 C8M C6M H7M1 H7M2 CONECT C6M 4 C7M C5M H6M1 H6M2 CONECT C2M 4 C3M C1M H2M1 H2M2 CONECT C3M 4 C2M C4M H3M1 H3M2 CONECT C4M 4 C3M C5M H4M1 H4M2 CONECT C5M 4 C6M C4M H5M1 H5M2 CONECT C1M 3 C2M O1M CP CONECT O1M 1 C1M CONECT CP 4 C1M S1 HP1 HP2 CONECT P3X 4 O7A O8A O9A O3X CONECT O7A 2 P3X HO7A CONECT O8A 2 P3X HO8A CONECT O9A 1 P3X CONECT O3X 2 P3X C3X CONECT S1 2 CP C2 CONECT N4 3 C5 C3 HN4 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C13 4 C11 H131 H132 H133 CONECT C11 4 C13 C14 C12 C10 CONECT C14 4 C11 H141 H142 H143 CONECT C12 4 C11 O6A H121 H122 CONECT P1A 4 O2A O1A O3A O5X CONECT O2A 1 P1A CONECT O1A 2 P1A HO1A CONECT O3A 2 P1A P2A CONECT O5X 2 P1A C5X CONECT C4X 4 O4X C3X C5X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 N9A O4X C2X H1X CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HO2X CONECT C3X 4 O3X C4X C2X H3X CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5A CONECT O6A 2 C12 P2A CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 HOA CONECT C3 4 N4 C2 H31 H32 CONECT C2 4 S1 C3 H21 H22 CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT HEM1 1 CEM CONECT HEM2 1 CEM CONECT HEM3 1 CEM CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HCM1 1 CCM CONECT HCM2 1 CCM CONECT HDM1 1 CDM CONECT HDM2 1 CDM CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H6M1 1 C6M CONECT H6M2 1 C6M CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HP1 1 CP CONECT HP2 1 CP CONECT HO7A 1 O7A CONECT HO8A 1 O8A CONECT HN4 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO1A 1 O1A CONECT H4X 1 C4X CONECT H1X 1 C1X CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H3X 1 C3X CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT HO5A 1 O5A CONECT H10 1 C10 CONECT HOA 1 O10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 END HET NHM 128 HETNAM NHM S-(2-OXO)PENTADECYLCOA FORMUL NHM C36 H64 N7 O17 P3 S1 RESIDUE NHN 113 CONECT C1 4 C2 C9 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C8 O11 CONECT C7 3 C5 C8 H7 CONECT C8 3 C6 C7 H8 CONECT C9 3 C1 O10 N15 CONECT O10 1 C9 CONECT O11 2 C6 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C29 CONECT N15 3 C9 C16 H15 CONECT C16 4 N15 C17 C23 H16 CONECT C17 4 C16 C18 C19 H17 CONECT C18 4 C17 C20 H181 H182 CONECT C19 4 C17 C21 H191 H192 CONECT C20 4 C18 C22 H201 H202 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C20 C21 H221 H222 CONECT C23 3 C16 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 C27 CONECT C26 4 N25 C29 H261 H262 CONECT C27 4 N25 C28 C30 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 O14 C26 C28 H29 CONECT C30 3 C27 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C33 H32 CONECT C33 4 N32 C34 C38 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT O37 1 C38 CONECT C38 3 C33 O37 C44 CONECT O39 1 C44 CONECT N40 3 C41 C44 H40 CONECT C41 4 N40 C42 H411 H412 CONECT C42 3 C41 O43 N45 CONECT O43 1 C42 CONECT C44 3 C38 O39 N40 CONECT N45 3 C42 C46 H45 CONECT C46 4 N45 C47 C53 H46 CONECT C47 3 C46 C48 C49 CONECT C48 3 C47 C50 H48 CONECT C49 3 C47 C51 H49 CONECT C50 3 C48 C52 H50 CONECT C51 3 C49 C52 H51 CONECT C52 3 C50 C51 H52 CONECT C53 3 C46 O54 N55 CONECT O54 1 C53 CONECT N55 3 C53 C56 C57 CONECT C56 4 N55 H561 H562 H563 CONECT C57 4 N55 H571 H572 H573 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 N15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H32 1 N32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H40 1 N40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H45 1 N45 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 END HET NHN 113 HETNAM NHN (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLA HETNAM 2 NHN MINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO) HETNAM 3 NHN ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[ HETNAM 4 NHN 14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE FORMUL NHN C42 H56 N6 O9 RESIDUE NHO 89 CONECT PA 4 O1A O2A O5' OPP CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H2 CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT OPP 2 PA PN CONECT PN 4 OPP O1N O2N O5B CONECT O1N 2 PN H1N CONECT O2N 1 PN CONECT O5B 2 PN C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B H4 CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B H5 CONECT C1B 4 O4B C2B N1N H1B CONECT N1N 3 C1B C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT C4N 3 C3N C5N C5R CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT O5R 2 C5R H1 CONECT C5R 4 C4N O5R C4R H5R CONECT C4R 3 C5R O4R C3R CONECT O4R 1 C4R CONECT C3R 4 C4R C2R H3R1 H3R2 CONECT C2R 4 C3R N1R C1R H2R CONECT N1R 3 C2R H1R1 H1R2 CONECT C1R 3 C2R O1R OR CONECT O1R 2 C1R H1R CONECT OR 1 C1R CONECT H1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H1N 1 O1N CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H4 1 O3B CONECT H2B 1 C2B CONECT H5 1 O2B CONECT H1B 1 C1B CONECT H2N 1 C2N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H1 1 O5R CONECT H5R 1 C5R CONECT H3R1 1 C3R CONECT H3R2 1 C3R CONECT H2R 1 C2R CONECT H1R1 1 N1R CONECT H1R2 1 N1R CONECT H1R 1 O1R END HET NHO 89 HETNAM NHO NICOTINAMIDE-ADENINE-DINUCLEOTIDE-5-HYDROXY-4-OXONORVAL HETNAM 2 NHO INE FORMUL NHO C26 H35 N8 O18 P2 1+ RESIDUE NHP 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 S1 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N1 3 C3 HN11 HN12 CONECT S1 2 C2 C7 CONECT C7 4 S1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 P1 H101 H102 CONECT P1 4 C10 O1 O2 O3 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET NHP 32 HETNAM NHP 4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONIC ACID FORMUL NHP C10 H16 N1 O3 P1 S1 RESIDUE NHQ 127 CONECT N6A 3 C6A H6A1 H6A2 CONECT C6A 3 N6A N1A C5A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C6A C4A N7A CONECT N9A 3 C4A C8A C1X CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT CEM 4 CDM N52 HEM1 HEM2 CONECT CBM 4 CCM N51 HBM1 HBM2 CONECT CCM 4 CBM CDM HCM1 HCM2 CONECT CDM 4 CEM CCM HDM1 HDM2 CONECT C9M 4 C8M N52 H9M1 H9M2 CONECT C8M 4 C9M C7M H8M1 H8M2 CONECT C7M 4 C8M N53 H7M1 H7M2 CONECT C3M 4 C4M N51 H3M1 H3M2 CONECT C4M 4 C3M C5M H4M1 H4M2 CONECT C5M 4 C4M N50 H5M1 H5M2 CONECT C1M 3 O1M CP N50 CONECT O1M 1 C1M CONECT CP 4 C1M S1 HPC1 HPC2 CONECT P3X 4 O7A O8A O9A O3X CONECT O7A 2 P3X H7A CONECT O8A 2 P3X HA CONECT O9A 1 P3X CONECT O3X 2 P3X C3X CONECT S1 2 CP C2 CONECT N4 3 C5 C3 H4 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 N8 H7C1 H7C2 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C13 4 C11 H131 H132 H133 CONECT C11 4 C13 C14 C12 C10 CONECT C14 4 C11 H141 H142 H143 CONECT C12 4 C11 O6A H121 H122 CONECT P1A 4 O2A O1A O3A O5X CONECT O2A 2 P1A HB CONECT O1A 1 P1A CONECT O3A 2 P1A P2A CONECT O5X 2 P1A C5X CONECT C4X 4 O4X C3X C5X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 N9A O4X C2X H1X CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HC CONECT C3X 4 O3X C4X C2X H3X CONECT C5X 4 O5X C4X H5X1 H5X2 CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A H4A CONECT O5A 1 P2A CONECT O6A 2 C12 P2A CONECT C10 4 C9 C11 O10 H10 CONECT O10 2 C10 HD CONECT C3 4 N4 C2 H3C1 H3C2 CONECT C2 4 S1 C3 H2C1 H2C2 CONECT N53 3 C7M H531 H532 CONECT N52 3 CEM C9M H52 CONECT N51 3 CBM C3M H51 CONECT N50 3 C5M C1M H50 CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT H1X 1 C1X CONECT HEM1 1 CEM CONECT HEM2 1 CEM CONECT HDM1 1 CDM CONECT HDM2 1 CDM CONECT H52 1 N52 CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HCM1 1 CCM CONECT HCM2 1 CCM CONECT H51 1 N51 CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H531 1 N53 CONECT H532 1 N53 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H50 1 N50 CONECT HPC1 1 CP CONECT HPC2 1 CP CONECT H7A 1 O7A CONECT HA 1 O8A CONECT H3X 1 C3X CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 N4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HB 1 O2A CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H4X 1 C4X CONECT H2X 1 C2X CONECT HC 1 O2X CONECT H4A 1 O4A CONECT HD 1 O10 END HET NHQ 127 HETSYN NHQ N1-ACETYLSPERMINE-S-COA HETNAM NHQ (3R)-27-AMINO-3-HYDROXY-2,2-DIMETHYL-4,8,14-TRIOXO-12-T HETNAM 2 NHQ HIA-5,9,15,19,24-PENTAAZAHEPTACOS-1-YL [(2S,3R,4S,5S)-5 HETNAM 3 NHQ -(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETR HETNAM 4 NHQ AHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE FORMUL NHQ C33 H62 N11 O17 P3 S1 RESIDUE NHR 57 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HNA1 HNA2 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 2 C4 H4O CONECT C4A 3 C4 C8A C5 CONECT C8A 3 N1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 H7 CONECT C9 4 C10 C6 H91 H92 CONECT C10 4 C9 CA1 C14 H101 CONECT CA1 3 C10 OA1 OA2 CONECT OA1 1 CA1 CONECT C6 3 C7 C9 C5 CONECT C5 3 C4A C6 H5 CONECT C16 3 C11 C15 H161 CONECT C11 3 C16 C17 C12 CONECT C17 3 C11 O17 N CONECT O17 1 C17 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C10 C13 C15 CONECT C15 3 C16 C14 H151 CONECT N 3 C17 CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O OT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE1 CONECT OT 2 C HOT CONECT OA2 2 CA1 HOA1 CONECT HNA1 1 NA2 CONECT HNA2 1 NA2 CONECT H4O 1 O4 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H5 1 C5 CONECT H161 1 C16 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H151 1 C15 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE1 1 OE2 CONECT HOT 1 OT CONECT HOA1 1 OA2 END HET NHR 57 HETSYN NHR (10R)-10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID HETNAM NHR 2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-E HETNAM 2 NHR THYL]-BENZOYLAMINO}-PENTANEDIOIC ACID FORMUL NHR C23 H22 N4 O8 RESIDUE NHS 57 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 N1 C4A C8 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C14 CA1 H10 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CA1 3 C10 OA1 OA2 CONECT OA1 2 CA1 HXT CONECT OA2 1 CA1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HXT 1 OA1 END HET NHS 57 HETNAM NHS 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID FORMUL NHS C23 H22 N4 O8 RESIDUE NHT 32 CONECT C1 4 C2 O5 S1 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 N2 N1 S1 CONECT C10 4 C9 H8 H11 H12 CONECT N2 2 C2 C7 CONECT O3 2 C3 HB CONECT O4 2 C4 HA CONECT O5 2 C1 C5 CONECT N1 3 C7 C9 H13 CONECT O6 2 C6 H6 CONECT S1 2 C1 C7 CONECT C9 4 C10 N1 H9C1 H9C2 CONECT H6 1 O6 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 N1 END HET NHT 32 HETNAM NHT (3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6 HETNAM 2 NHT ,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIO HETNAM 3 NHT L FORMUL NHT C9 H16 N2 O4 S1 RESIDUE NHU 42 CONECT N01 3 C09 C12 HN01 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 HN04 CONECT C05 3 C06 C10 H05 CONECT N05 3 C22 HN05 HN0A CONECT C06 3 C05 C07 C11 CONECT N06 3 C11 HN06 HN0B CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H10 CONECT C11 3 C06 N06 O25 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 N03 C14 H15 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 C22 CONECT C22 3 N05 C21 O23 CONECT O23 1 C22 CONECT O25 1 C11 CONECT HN01 1 N01 CONECT HN04 1 N04 CONECT H05 1 C05 CONECT HN05 1 N05 CONECT HN0A 1 N05 CONECT HN06 1 N06 CONECT HN0B 1 N06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET NHU 42 HETNAM NHU 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)be HETNAM 2 NHU nzamide FORMUL NHU C18 H16 N6 O2 RESIDUE NHV 42 CONECT O6B 2 C6B H6B CONECT C6B 4 O6B C5B H6B1 H6B2 CONECT C5B 4 C6B C4B N1B H5B CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B HA CONECT C3B 4 C4B O3B C20 H3B CONECT O3B 2 C3B HB CONECT O2B 2 C20 H2B CONECT N1B 3 C5B C8B C1B CONECT C8B 3 N1B C7B H8B CONECT C7B 3 C8B N2B C7 CONECT N2B 3 C7B C1B HC CONECT C1B 3 N1B N2B C20 CONECT C7 4 C7B N1 H7C1 H7C2 CONECT N1 3 C7 C1 H1 CONECT C1 3 N1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C20 4 C3B O2B C1B H20 CONECT H6B 1 O6B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT HA 1 O4B CONECT H3B 1 C3B CONECT HB 1 O3B CONECT H20 1 C20 CONECT H2B 1 O2B CONECT H8B 1 C8B CONECT HC 1 N2B CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H1 1 N1 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET NHV 42 HETNAM NHV (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(ph HETNAM 2 NHV enylamino)methyl]-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]p HETNAM 3 NHV yridin-4-ium FORMUL NHV C15 H20 N3 O4 1+ RESIDUE NHW 128 CONECT S1 2 C2 CP CONECT C2 4 S1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT CP 4 S1 C1M HP HPA CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 O6A H12 H12A CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 C11 H14 H14A H14B CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5X CONECT C1M 3 CP O1M C2M CONECT O1M 1 C1M CONECT C1X 4 C2X O4X N9A H1X CONECT C2A 3 N1A N3A H2AA CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2M 4 C1M C3M H2M H2MA CONECT C2X 4 C1X O2X C3X H2X CONECT O2X 2 C2X HO2X CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3M 4 C2M C4M H3M H3MA CONECT C3X 4 C2X O3X C4X H3X CONECT O3X 2 C3X P3X CONECT P3X 4 O3X O7A O8A O9A CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A HO4A CONECT C4M 4 C3M C5M H4M H4MA CONECT C4X 4 C3X O4X C5X H4X CONECT O4X 2 C1X C4X CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5M 4 C4M C6M H5M H5MA CONECT C5X 4 C4X O5X H5X H5XA CONECT O5X 2 P1A C5X CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 C12 P2A CONECT C6M 4 C5M C7M H6M H6MA CONECT N7A 2 C5A C8A CONECT O7A 2 P3X HO7A CONECT C7M 4 C6M C8M H7M H7MA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3X HO8A CONECT C8M 4 C7M C9M H8M H8MA CONECT N9A 3 C1X C4A C8A CONECT O9A 1 P3X CONECT C9M 4 C8M CAM H9M H9MA CONECT CAM 4 C9M CBM HAM HAMA CONECT CBM 4 CAM CCM HBM HBMA CONECT CCM 4 CBM CDM HCM HCMA CONECT CDM 4 CCM CEM HDM HDMA CONECT CEM 4 CDM HEM HEMA HEMB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT HP 1 CP CONECT HPA 1 CP CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H1X 1 C1X CONECT H2AA 1 C2A CONECT H2M 1 C2M CONECT H2MA 1 C2M CONECT H2X 1 C2X CONECT HO2X 1 O2X CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3X 1 C3X CONECT H4M 1 C4M CONECT H4MA 1 C4M CONECT H4X 1 C4X CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5X 1 C5X CONECT H5XA 1 C5X CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6M 1 C6M CONECT H6MA 1 C6M CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H8A 1 C8A CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H9M 1 C9M CONECT H9MA 1 C9M CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HCM 1 CCM CONECT HCMA 1 CCM CONECT HDM 1 CDM CONECT HDMA 1 CDM CONECT HEM 1 CEM CONECT HEMA 1 CEM CONECT HEMB 1 CEM CONECT HO2A 1 O2A CONECT HO4A 1 O4A CONECT HO7A 1 O7A CONECT HO8A 1 O8A END HET NHW 128 HETNAM NHW 2-oxopentadecyl-CoA FORMUL NHW C36 H64 N7 O17 P3 S1 RESIDUE NHX 65 CONECT C 3 O CA NAD CONECT N 3 CA CAZ HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA HB HBA HBB CONECT CAA 4 CBD HAA HAAA HAAB CONECT CAB 4 CBD HAB HABA HABB CONECT NAD 3 C HNAD HNAA CONECT OAF 1 CAX CONECT OAG 1 CAY CONECT OAH 1 CAZ CONECT OAI 2 NAT HOAI CONECT CAJ 3 CAK CAM HAJ CONECT CAK 3 CAJ CAN HAK CONECT CAL 3 CAO CBA HAL CONECT CAM 3 CAJ CBB HAM CONECT CAN 3 CAK CBC HAN CONECT CAO 3 CAL CBB HAO CONECT CAP 3 CBA CBC HAP CONECT CAQ 4 CAX CBF HAQ HAQA CONECT CAR 4 CBA CBG HAR HARA CONECT CAS 4 CBD CBF HAS HASA CONECT NAT 3 OAI CAX HNAT CONECT NAV 3 CAY CBG HNAV CONECT CAX 3 OAF CAQ NAT CONECT CAY 3 OAG NAV CBF CONECT CAZ 3 N OAH CBG CONECT CBA 3 CAL CAP CAR CONECT CBB 3 CAM CAO CBC CONECT CBC 3 CAN CAP CBB CONECT CBD 4 CAA CAB CAS HBD CONECT CBF 4 CAQ CAS CAY HBF CONECT CBG 4 CAR NAV CAZ HBG CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HOAI 1 OAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAT 1 NAT CONECT HNAV 1 NAV CONECT HBD 1 CBD CONECT HBF 1 CBF CONECT HBG 1 CBG END HET NHX 65 HETNAM NHX N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentano HETNAM 2 NHX yl}-3-naphthalen-2-yl-L-alanyl-L-alaninamide FORMUL NHX C24 H32 N4 O5 RESIDUE NHY 9 CONECT O2 1 C CONECT C 3 O2 N2 N1 CONECT N2 3 C HN21 HN22 CONECT N1 3 C O1 HN1 CONECT O1 2 N1 HO1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT HO1 1 O1 END HET NHY 9 HETSYN NHY 1-HYDROXYUREA HETNAM NHY N-HYDROXYUREA FORMUL NHY C1 H4 N2 O2 RESIDUE NI 1 END HET NI 1 HETNAM NI NICKEL (II) ION FORMUL NI Ni1 2+ RESIDUE NI0 63 CONECT CAQ 4 CAO NBD H1 H2 CONECT CAO 4 CAQ NBC H3 H4 CONECT NBC 3 CAO CAD CAP CONECT CAD 4 NBC H6 H7 H8 CONECT CAP 4 NBC CAR H9 H10 CONECT CAR 4 CAP NBD H11 H12 CONECT NBD 3 CAQ CAR SBE CONECT SBE 4 NBD OAF OAG CAV CONECT OAF 1 SBE CONECT OAG 1 SBE CONECT CAV 3 SBE CAJ CAH CONECT CAJ 3 CAV CAY H13 CONECT CAH 3 CAV CAI H14 CONECT CAI 3 CAH CAX H15 CONECT CAX 3 CAI OAU CAY CONECT OAU 2 CAX CAN CONECT CAN 4 OAU CAK H16 H5 CONECT CAK 4 CAN CAA H17 H32 CONECT CAA 4 CAK H18 H19 H20 CONECT CAY 3 CAJ CAX CAZ CONECT CAZ 3 CAY NAS NAT CONECT NAS 2 CAZ CAW CONECT NAT 3 CAZ CBB H21 CONECT CBB 3 NAT OAE CBA CONECT OAE 1 CBB CONECT CBA 3 CBB CAM CAW CONECT CAM 4 CBA CAC H22 H23 CONECT CAC 4 CAM H24 H25 H26 CONECT CAW 3 NAS CBA CAL CONECT CAL 4 CAW CAB H27 H28 CONECT CAB 4 CAL H29 H30 H31 CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAO CONECT H4 1 CAO CONECT H6 1 CAD CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAR CONECT H12 1 CAR CONECT H13 1 CAJ CONECT H14 1 CAH CONECT H15 1 CAI CONECT H16 1 CAN CONECT H17 1 CAK CONECT H18 1 CAA CONECT H19 1 CAA CONECT H20 1 CAA CONECT H21 1 NAT CONECT H22 1 CAM CONECT H23 1 CAM CONECT H24 1 CAC CONECT H25 1 CAC CONECT H26 1 CAC CONECT H27 1 CAL CONECT H28 1 CAL CONECT H29 1 CAB CONECT H30 1 CAB CONECT H31 1 CAB CONECT H5 1 CAN CONECT H32 1 CAK END HET NI0 63 HETNAM NI0 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-p HETNAM 2 NI0 ropoxyphenyl}pyrimidin-4(3H)-one FORMUL NI0 C22 H32 N4 O4 S1 RESIDUE NI1 4 CONECT NI 1 O1 CONECT O1 3 NI HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET NI1 4 HETNAM NI1 NICKEL ION, 1 WATER COORDINATED FORMUL NI1 H2 Ni1 O1 2+ RESIDUE NI2 7 CONECT NI 2 O1 O2 CONECT O1 3 NI HO11 HO12 CONECT O2 3 NI HO13 HO14 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO13 1 O2 CONECT HO14 1 O2 END HET NI2 7 HETNAM NI2 NICKEL (II) ION, 2 WATERS COORDINATED FORMUL NI2 H4 Ni1 O2 2+ RESIDUE NI3 10 CONECT NI 3 O1 O2 O3 CONECT O1 3 NI HO11 HO12 CONECT O2 3 NI HO21 HO22 CONECT O3 3 NI HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET NI3 10 HETNAM NI3 NICKEL (II) ION, 3 WATERS COORDINATED FORMUL NI3 H6 Ni1 O3 2+ RESIDUE NI5 58 CONECT CAP 4 CAN NBC H1 H2 CONECT CAN 4 CAP NBB H3 H4 CONECT NBB 3 CAN CAB CAO CONECT CAB 4 NBB H6 H7 H8 CONECT CAO 4 NBB CAQ H9 H10 CONECT CAQ 4 CAO NBC H11 H12 CONECT NBC 3 CAP CAQ SBD CONECT SBD 4 NBC OAD OAE CAU CONECT OAD 1 SBD CONECT OAE 1 SBD CONECT CAU 3 SBD CAH CAF CONECT CAH 3 CAU CAX H13 CONECT CAF 3 CAU CAG H14 CONECT CAG 3 CAF CAW H15 CONECT CAW 3 CAG OAT CAX CONECT OAT 2 CAW CAK CONECT CAK 4 OAT CAI H16 H17 CONECT CAI 4 CAK CAA H18 H19 CONECT CAA 4 CAI H20 H21 H22 CONECT CAX 3 CAH CAW CAY CONECT CAY 3 CAX NAR NAS CONECT NAR 2 CAY CAV CONECT CAV 3 NAR CAL CAZ CONECT CAL 4 CAV CAJ H23 H24 CONECT CAJ 4 CAL CAM H25 H26 CONECT CAM 4 CAJ CAZ H27 H28 CONECT CAZ 3 CAV CAM CBA CONECT CBA 3 CAZ OAC NAS CONECT OAC 1 CBA CONECT NAS 3 CAY CBA H29 CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAN CONECT H4 1 CAN CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAQ CONECT H12 1 CAQ CONECT H13 1 CAH CONECT H14 1 CAF CONECT H15 1 CAG CONECT H16 1 CAK CONECT H17 1 CAK CONECT H18 1 CAI CONECT H19 1 CAI CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAL CONECT H24 1 CAL CONECT H25 1 CAJ CONECT H26 1 CAJ CONECT H27 1 CAM CONECT H28 1 CAM CONECT H29 1 NAS END HET NI5 58 HETNAM NI5 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl HETNAM 2 NI5 }-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one FORMUL NI5 C21 H28 N4 O4 S1 RESIDUE NI7 48 CONECT C1 4 C2 N17 C28 H1 CONECT C2 4 C1 N3 C26 H2 CONECT N3 3 C2 C5 C13 CONECT C5 4 N3 C6 H5 H5A CONECT C6 3 C5 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 O9 C10 CONECT O9 2 C8 HO9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 H12 CONECT C13 3 N3 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 O16 N17 CONECT O16 1 C15 CONECT N17 3 C1 C15 C18 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O22 C23 CONECT O22 2 C21 HO22 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C19 C24 H25 CONECT C26 4 C2 N27 H26 H26A CONECT N27 3 C26 C28 HN27 CONECT C28 4 C1 N27 H28 H28A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 END HET NI7 48 HETNAM NI7 (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[ HETNAM 2 NI7 3,4-b]pyrazine-2,3-dione FORMUL NI7 C20 H21 N3 O4 RESIDUE NI8 54 CONECT C1 4 C2 N17 C28 H1 CONECT C2 4 C1 N3 C26 H2 CONECT N3 3 C2 C5 C13 CONECT C5 4 N3 C6 H5 H5A CONECT C6 3 C5 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 O30 H9 H9A CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 H12 CONECT C13 3 N3 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 O16 N17 CONECT O16 1 C15 CONECT N17 3 C1 C15 C18 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 4 C21 O29 H22 H22A CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C19 C24 H25 CONECT C26 4 C2 N27 H26 H26A CONECT N27 3 C26 C28 HN27 CONECT C28 4 C1 N27 H28 H28A CONECT O29 2 C22 HO29 CONECT O30 2 C9 HO30 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO29 1 O29 CONECT HO30 1 O30 END HET NI8 54 HETNAM NI8 (4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H- HETNAM 2 NI8 pyrrolo[3,4-b]pyrazine-2,3-dione FORMUL NI8 C22 H25 N3 O4 RESIDUE NI9 29 CONECT C1 4 O2 C2 P1 P2 CONECT O1 2 P2 HO1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N H21 H22 CONECT O3 2 P2 HO3 CONECT C3 3 N C7 H3 CONECT P1 4 C1 O4 O6 O7 CONECT P2 4 C1 O1 O3 O5 CONECT O4 2 P1 HO4 CONECT O5 1 P2 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT N 3 C2 C3 C5 CONECT F 1 C7 CONECT C4 3 C6 C7 H4 CONECT C5 3 N C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 C3 F C4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET NI9 29 HETNAM NI9 3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM FORMUL NI9 C7 H11 F1 N1 O7 P2 1+ RESIDUE NIA 35 CONECT O8 2 P HO8 CONECT P 4 O8 O6 O7 O5' CONECT O6 1 P CONECT O7 2 P HO7 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H2 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C5 C2 CONECT C5 3 N1 N6 C4 CONECT N6 3 C5 HN61 HN62 CONECT C4 3 C5 N7 N3 CONECT N7 3 C4 O72 O71 CONECT O72 1 N7 CONECT O71 1 N7 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H3 CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1 1 O3' CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 END HET NIA 35 HETSYN NIA 4-NITRO-5-AMINOIMIDAZOLE RIBONUCLEOTIDE; NITRO AIR HETNAM NIA ((2R,3S,4R,5R)-5-(5-AMINO-4-NITRO-1H-IMIDAZOL-1-YL)-3,4 HETNAM 2 NIA -DIHYDROXYTETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPH HETNAM 3 NIA ATE FORMUL NIA C8 H13 N4 O9 P1 RESIDUE NIC 20 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 O7 H2 CONECT C3 4 C2 C4 N6 H3 CONECT O7 2 C2 HO7 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT N6 3 C3 O5 O6 CONECT O5 1 N6 CONECT O6 1 N6 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 END HET NIC 20 HETNAM NIC NITROISOCITRIC ACID FORMUL NIC C5 H7 N1 O7 RESIDUE NID 18 CONECT C2 3 C7 C3 N CONECT C7 3 C2 C1 C6 CONECT C1 3 C7 C9 H1 CONECT C9 3 C1 C8 H9 CONECT C8 3 C9 O1 C6 CONECT O1 1 C8 CONECT C6 3 C7 C8 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N 3 C2 ON1 ON2 CONECT ON1 1 N CONECT ON2 1 N CONECT H1 1 C1 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET NID 18 HETNAM NID 4-NITRO-INDEN-1-ONE FORMUL NID C9 H5 N1 O3 RESIDUE NIE 10 CONECT N3 3 C2 O4 O5 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 N3 C1 H2 H2A CONECT O4 1 N3 CONECT O5 1 N3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 END HET NIE 10 HETNAM NIE nitroethane FORMUL NIE C2 H5 N1 O2 RESIDUE NIF 33 CONECT C1 3 N1 S1 C6 CONECT N1 2 C1 N2 CONECT O1 1 C5 CONECT S1 2 C1 C2 CONECT C2 3 S1 N2 N3 CONECT N2 3 N1 C2 C5 CONECT C3 3 N3 C4 N5 CONECT N3 2 C2 C3 CONECT C4 3 C3 C5 H4 CONECT N4 3 C9 C10 HN4 CONECT C5 3 O1 N2 C4 CONECT N5 3 C3 C8 C11 CONECT C6 4 C1 C7 H6 H6A CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 N5 C9 H8 H8A CONECT C9 4 N4 C8 H9 H9A CONECT C10 4 N4 C11 H10 H10A CONECT C11 4 N5 C10 H11 H11A CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 END HET NIF 33 HETNAM NIF 2-ethyl-7-piperazin-1-yl-5H-[1,3,4]thiadiazolo[3,2-a]py HETNAM 2 NIF rimidin-5-one FORMUL NIF C11 H15 N5 O1 S1 RESIDUE NIG 22 CONECT O1 1 C CONECT NF 2 CF HNF CONECT CF 3 NF N HF CONECT N 3 CF CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT C 3 O1 CA O2 CONECT O2 2 C HO2 CONECT HNF 1 NF CONECT HF 1 CF CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 END HET NIG 22 HETSYN NIG N-FORMIMINO-L-GLUTAMATE HETNAM NIG N-(IMINOMETHYL)-L-GLUTAMIC ACID FORMUL NIG C6 H10 N2 O4 RESIDUE NIH 37 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 N3 N12 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 O10 CONECT C7 3 C5 N8 O9 CONECT N8 3 C7 O11 H8 CONECT O9 1 C7 CONECT O10 1 C6 CONECT O11 2 N8 H11 CONECT N12 3 C2 C13 H12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C24 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 4 C18 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT C24 4 C16 F25 F26 F27 CONECT F25 1 C24 CONECT F26 1 C24 CONECT F27 1 C24 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H8 1 N8 CONECT H11 1 O11 CONECT H12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 END HET NIH 37 HETSYN NIH AZ12194344 HETNAM NIH 2-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL]AMINO}-N-HYDROXY-6-O HETNAM 2 NIH XO-1,6-DIHYDROPYRIMIDINE-5-CARBOXAMIDE FORMUL NIH C14 H10 F6 N4 O3 RESIDUE NII 84 CONECT O6 2 C30 HO6 CONECT C30 4 O6 C29 H30 H30A CONECT C29 4 C30 C28 H29 H29A CONECT C28 4 C29 N3 H28 H28A CONECT N3 3 C28 C9 HN3 CONECT C9 3 N3 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C14 C4 CONECT C14 3 C7 O1 N2 CONECT O1 1 C14 CONECT N2 3 C14 C18 C13 CONECT C18 4 N2 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 N5 H20 H20A CONECT N5 3 C20 C24 C23 CONECT C24 4 N5 H24 H24A H24B CONECT C23 4 N5 H23 H23A H23B CONECT C13 3 N2 O4 C3 CONECT O4 1 C13 CONECT C10 3 C9 C11 C5 CONECT C11 3 C10 O2 N1 CONECT O2 1 C11 CONECT N1 3 C11 C15 C12 CONECT C15 4 N1 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 N4 H17 H17A CONECT N4 3 C17 C21 C22 CONECT C21 4 N4 H21 H21A H21B CONECT C22 4 N4 H22 H22A H22B CONECT C5 3 C10 C6 C4 CONECT C6 3 C5 C12 C1 CONECT C12 3 N1 C6 O3 CONECT O3 1 C12 CONECT C4 3 C7 C5 C3 CONECT C3 3 C13 C4 C2 CONECT C2 3 C3 C1 N6 CONECT C1 3 C6 C2 H1 CONECT N6 3 C2 C25 HN6 CONECT C25 4 N6 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 O5 H27 H27A CONECT O5 2 C27 HO5 CONECT HO6 1 O6 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H1 1 C1 CONECT HN6 1 N6 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO5 1 O5 END HET NII 84 HETNAM NII 2,7-bis[3-(dimethylamino)propyl]-4,9-bis[(3-hydroxyprop HETNAM 2 NII yl)amino]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-t HETNAM 3 NII etrone FORMUL NII C30 H42 N6 O6 RESIDUE NIK 16 CONECT O1 3 NI H11 H12 CONECT O2 3 NI H21 H22 CONECT O3 3 NI H31 H32 CONECT O4 3 NI H41 H42 CONECT O5 3 NI H51 H52 CONECT H11 1 O1 CONECT H12 1 O1 CONECT H21 1 O2 CONECT H22 1 O2 CONECT H31 1 O3 CONECT H32 1 O3 CONECT H41 1 O4 CONECT H42 1 O4 CONECT H51 1 O5 CONECT H52 1 O5 END HET NIK 16 HETNAM NIK PENTAAQUANICKEL FORMUL NIK H10 Ni1 O5 2+ RESIDUE NIL 61 CONECT O17 1 C16 CONECT C16 3 O17 N14 C18 CONECT N14 3 C16 C11 HN14 CONECT C11 3 N14 C9 C12 CONECT C9 3 C11 C8 H9 CONECT C8 3 C9 N51 C6 CONECT N51 3 C8 C56 C52 CONECT C56 3 N51 C55 H56 CONECT C55 3 C56 C58 N54 CONECT C58 4 C55 H58 H58A H58B CONECT N54 2 C55 C52 CONECT C52 3 N51 N54 H52 CONECT C6 3 C8 C5 H6 CONECT C12 3 C11 C5 H12 CONECT C5 3 C6 C12 C2 CONECT C2 4 C5 F4 F3 F1 CONECT F4 1 C2 CONECT F3 1 C2 CONECT F1 1 C2 CONECT C18 3 C16 C25 C19 CONECT C25 3 C18 C23 H25 CONECT C23 3 C25 C22 H23 CONECT C22 3 C23 C27 C21 CONECT C27 4 C22 H27 H27A H27B CONECT C21 3 C22 C19 N31 CONECT C19 3 C18 C21 H19 CONECT N31 3 C21 C33 HN31 CONECT C33 3 N31 N40 N34 CONECT N40 2 C33 C38 CONECT C38 3 N40 C36 H38 CONECT C36 3 C38 C35 H36 CONECT C35 3 C36 N34 C41 CONECT N34 2 C33 C35 CONECT C41 3 C35 C49 C42 CONECT C49 3 C41 C47 H49 CONECT C47 3 C49 C45 H47 CONECT C45 3 C47 N44 H45 CONECT N44 2 C45 C42 CONECT C42 3 C41 N44 H42 CONECT HN14 1 N14 CONECT H9 1 C9 CONECT H56 1 C56 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 CONECT H52 1 C52 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H19 1 C19 CONECT HN31 1 N31 CONECT H38 1 C38 CONECT H36 1 C36 CONECT H49 1 C49 CONECT H47 1 C47 CONECT H45 1 C45 CONECT H42 1 C42 END HET NIL 61 HETSYN NIL 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluorom HETSYN 2 NIL ethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]be HETSYN 3 NIL nzamide HETNAM NIL Nilotinib FORMUL NIL C28 H22 F3 N7 O1 RESIDUE NIM 33 CONECT O4 1 N2 CONECT N2 3 O4 O3 C5 CONECT O3 1 N2 CONECT C5 3 N2 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C7 CONECT N1 3 C2 S1 HN1 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 4 S1 H11A H12A H13A CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 O5 CONECT O5 2 C7 C8 CONECT C8 3 O5 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET NIM 33 HETSYN NIM NIMESULIDE HETNAM NIM 4-NITRO-2-PHENOXYMETHANESULFONANILIDE FORMUL NIM C13 H12 N2 O5 S1 RESIDUE NIN 16 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 O21 O22 CONECT O21 1 N2 CONECT O22 1 N2 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O41 O42 CONECT O41 1 N4 CONECT O42 1 N4 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 END HET NIN 16 HETNAM NIN DINITROPHENYLENE FORMUL NIN C6 H4 N2 O4 RESIDUE NIO 14 CONECT N 2 C1 C5 CONECT C1 3 N C2 H1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N C4 H5 CONECT C6 3 C2 O1 O2 CONECT O1 1 C6 CONECT O2 2 C6 HO2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2 1 O2 END HET NIO 14 HETNAM NIO NICOTINIC ACID FORMUL NIO C6 H5 N1 O2 RESIDUE NIP 39 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 O3A O3B CONECT O3A 1 N3 CONECT O3B 1 N3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 I5 C6 CONECT I5 1 C5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O15 O16 CONECT O15 1 C15 CONECT O16 1 C15 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET NIP 39 HETNAM NIP 4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPRO HETNAM 2 NIP IC ACID ANION FORMUL NIP C14 H16 I1 N2 O6 1- RESIDUE NIQ 41 CONECT NAM 3 CAL CAN HNAM CONECT CAL 3 NAM CAH CAK CONECT CAH 3 CAL NAI NAG CONECT NAI 3 CAH HAI1 HAI2 CONECT CAK 3 CAL OAQ NAJ CONECT OAQ 1 CAK CONECT NAJ 3 CAK CAF HAJ CONECT CAF 3 NAJ OAE NAG CONECT OAE 1 CAF CONECT NAG 3 CAH CAF CAD CONECT CAD 4 NAG CAC HAD1 HAD2 CONECT CAC 4 CAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAO 4 CAP CAN HAO1 HAO2 CONECT CAP 4 CAO CAS HAP1 HAP2 CONECT CAS 4 CAP CAR HAS1 HAS2 CONECT CAR 4 CAS CAN HAR1 HAR2 CONECT CAN 4 NAM CAO CAR HAN CONECT HAN 1 CAN CONECT HAI1 1 NAI CONECT HAI2 1 NAI CONECT HAJ 1 NAJ CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HNAM 1 NAM END HET NIQ 41 HETNAM NIQ 6-amino-1-butyl-5-(cyclopentylamino)pyrimidine-2,4(1H,3 HETNAM 2 NIQ H)-dione FORMUL NIQ C13 H22 N4 O2 RESIDUE NIR 35 CONECT N1 3 C6 H1N1 H1N2 CONECT C4 4 C5 N9 H4 H41 CONECT C5 4 C4 C6 C4N H55 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C8 4 N9 C5N H8 H81 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HB CONECT C3' 4 C2' O3' C4' H3' CONECT C4N 3 C5 C5N H4N CONECT O3' 2 C3' HA CONECT C4' 4 C3' O4' C5' H4' CONECT C5N 3 C8 C4N H5N CONECT O4' 2 C1' C4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H4 1 C4 CONECT H41 1 C4 CONECT H55 1 C5 CONECT H8 1 C8 CONECT H81 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H3' 1 C3' CONECT H4N 1 C4N CONECT HA 1 O3' CONECT H4' 1 C4' CONECT H5N 1 C5N CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET NIR 35 HETNAM NIR 3-(AMINOCARBONYL)-1-[(3R,4S,5R)-3,4-DIHYDROXY-5-METHYLT HETNAM 2 NIR ETRAHYDRO-2-FURANYL]PYRIDINIUM FORMUL NIR C11 H18 N2 O4 RESIDUE NIS 13 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C4 N3 H2 CONECT C4 4 C2 H41 H42 H43 CONECT N3 3 C2 O6 O5 CONECT O6 1 N3 CONECT O5 1 N3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET NIS 13 HETNAM NIS 2-NITROPROPANE FORMUL NIS C3 H7 N1 O2 RESIDUE NIT 16 CONECT N1 3 C1 HN11 HN12 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 ON1 ON2 CONECT ON1 1 N4 CONECT ON2 1 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET NIT 16 HETSYN NIT PARANITROANILINE HETNAM NIT 4-NITROANILINE FORMUL NIT C6 H6 N2 O2 RESIDUE NIU 44 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT CA4 3 OA3 CA5 CD1 CONECT CA5 3 CA4 CA6 CD5 CONECT CA6 3 CA CA5 OA6 CONECT OA6 2 CA6 HO6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 HG21 HG22 CONECT CG3 4 CG2 HG31 HG32 HG33 CONECT CD1 4 CA4 CD2 HD11 HD12 CONECT CD2 4 CD1 CD3 HD21 HD22 CONECT CD3 4 CD2 CD4 HD31 HD32 CONECT CD4 4 CD3 CD5 HD41 HD42 CONECT CD5 4 CA5 CD4 HD51 HD52 CONECT HO6 1 OA6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 END HET NIU 44 HETNAM NIU 6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEP HETNAM 2 NIU TA[B]PYRAN-2-ONE FORMUL NIU C19 H22 O3 RESIDUE NIV 34 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 N2 C11 CONECT N2 3 C4 C5 HN2 CONECT C5 3 N2 O1 C6 CONECT O1 1 C5 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N3 H9 CONECT N3 2 C9 C10 CONECT C10 3 C6 N3 N4 CONECT N4 3 C10 C11 C13 CONECT C11 3 C4 N4 N1 CONECT N1 2 C1 C11 CONECT C12 4 C3 H121 H122 H123 CONECT C13 4 N4 C14 C15 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C13 C14 H151 H152 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET NIV 34 HETNAM NIV NEVIRAPINE FORMUL NIV C15 H14 N4 O1 RESIDUE NIX 29 CONECT N1 3 C2 C8A C1E CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C1L CONECT C4 3 C3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 C9 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C7 H91 H92 H93 CONECT C1E 4 N1 C2E HE11 HE21 CONECT C2E 4 C1E HE12 HE22 HE32 CONECT C1L 3 C3 O1L O2L CONECT O1L 1 C1L CONECT O2L 2 C1L H2L1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HE11 1 C1E CONECT HE21 1 C1E CONECT HE12 1 C2E CONECT HE22 1 C2E CONECT HE32 1 C2E CONECT H2L1 1 O2L END HET NIX 29 HETNAM NIX NALIDIXIC ACID FORMUL NIX C12 H12 N2 O3 RESIDUE NIY 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ NN CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT NN 3 CE1 O1 O2 CONECT O1 1 NN CONECT O2 1 NN CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HXT 1 OXT END HET NIY 26 HETNAM NIY META-NITRO-TYROSINE FORMUL NIY C9 H10 N2 O5 RESIDUE NIZ 17 CONECT C 3 C1 O1 N2 CONECT C1 3 C C2 C5 CONECT N1 2 C3 C4 CONECT O1 1 C CONECT C2 3 C1 C3 H2 CONECT N2 3 C N3 H6 CONECT C3 3 N1 C2 H3 CONECT N3 3 N2 HN3 H7 CONECT C4 3 N1 C5 H4 CONECT C5 3 C1 C4 H5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 N2 CONECT H7 1 N3 END HET NIZ 17 HETSYN NIZ isonicotinic acid hydrazid HETNAM NIZ pyridine-4-carbohydrazide FORMUL NIZ C6 H7 N3 O1 RESIDUE NJ8 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C21 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 O17 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 CL16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C15 2 C11 N20 CONECT CL16 1 C9 CONECT O17 2 C6 HO17 CONECT N20 1 C15 CONECT C21 4 C2 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO17 1 O17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET NJ8 34 HETNAM NJ8 3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile FORMUL NJ8 C16 H14 Cl1 N1 O2 RESIDUE NJD 50 CONECT CAJ 3 CBA CAV H1 CONECT CBA 3 CAJ CAH CBB CONECT CAH 3 CBA NAM H2 CONECT NAM 2 CAH NAT CONECT NAT 3 NAM CBB H3 CONECT CBB 3 CBA NAT CAG CONECT CAG 3 CBB CAD H4 CONECT CAD 3 CAG CAV H5 CONECT CAV 3 CAJ CAD NAR CONECT NAR 3 CAV CAY H6 CONECT CAY 3 NAR NAN NAP CONECT NAN 2 CAY CAX CONECT NAP 2 CAY CAZ CONECT CAZ 3 NAP OAU NAO CONECT OAU 2 CAZ CAA CONECT CAA 4 OAU H7 H8 H9 CONECT NAO 2 CAZ CAX CONECT CAX 3 NAN NAO NAQ CONECT NAQ 3 CAX CAK H10 CONECT CAK 4 NAQ CAL H11 H12 CONECT CAL 4 CAK CAW H13 H14 CONECT CAW 3 CAL CBD CAI CONECT CBD 3 CAW CAF CBC CONECT CAF 3 CBD CAC H15 CONECT CAC 3 CAF CAB H16 CONECT CAB 3 CAC CAE H17 CONECT CAE 3 CAB CBC H18 CONECT CBC 3 CBD CAE NAS CONECT NAS 3 CBC CAI H19 CONECT CAI 3 CAW NAS H20 CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H4 1 CAG CONECT H5 1 CAD CONECT H6 1 NAR CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 NAQ CONECT H11 1 CAK CONECT H12 1 CAK CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAF CONECT H16 1 CAC CONECT H17 1 CAB CONECT H18 1 CAE CONECT H19 1 NAS CONECT H20 1 CAI CONECT H3 1 NAT END HET NJD 50 HETNAM NJD N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-metho HETNAM 2 NJD xy-1,3,5-triazine-2,4-diamine FORMUL NJD C21 H20 N8 O1 RESIDUE NJP 78 CONECT O3 2 PA PN CONECT PA 4 O3 O1A O2A O5B CONECT PN 4 O3 O1N O2N O5D CONECT N1A 2 C2A C6A CONECT O1A 2 PA HO1A CONECT C1B 4 C2B O4B N9A H1B CONECT C1D 4 N1N C2D O4D H1D CONECT N1N 3 C1D C2N C6N CONECT O1N 1 PN CONECT O1X 1 P2B CONECT C2A 3 N1A N3A H2A CONECT O2A 1 PA CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B P2B CONECT P2B 4 O1X O2B O2X O3X CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2N 3 N1N C3N H2N CONECT O2N 2 PN HO2N CONECT O2X 2 P2B HO2X CONECT N3A 2 C2A C4A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C3N 3 C2N C4N C7N CONECT O3X 2 P2B HO3X CONECT C4A 3 N3A C5A N9A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C4N 3 C3N C5N H4N CONECT C5A 3 C4A C6A N7A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PN C5D CONECT C5N 3 C4N C6N O8N CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C6N 3 N1N C5N H6N CONECT N7A 2 C5A C8A CONECT C7N 3 C3N N7N O7N CONECT N7N 3 C7N HN7N HN7A CONECT O7N 1 C7N CONECT C8A 3 N7A N9A H8A CONECT O8N 2 C5N HO8N CONECT N9A 3 C1B C4A C8A CONECT HO1A 1 O1A CONECT H1B 1 C1B CONECT H1D 1 C1D CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2N 1 C2N CONECT HO2N 1 O2N CONECT HO2X 1 O2X CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT HO3X 1 O3X CONECT H4B 1 C4B CONECT H4D 1 C4D CONECT H4N 1 C4N CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6N 1 C6N CONECT HN7N 1 N7N CONECT HN7A 1 N7N CONECT H8A 1 C8A CONECT HO8N 1 O8N END HET NJP 78 HETSYN NJP 5-hydroxy-NADP HETNAM NJP 5-hydroxy-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE FORMUL NJP C21 H29 N7 O18 P3 1+ RESIDUE NJQ 60 CONECT C1 4 C2 C15 H1 H1A CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N8 CONECT N8 3 C7 C28 HN8 CONECT C9 3 C4 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 HO11 CONECT C15 3 C1 C20 C21 CONECT C18 3 C19 C22 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C15 C22 H21 CONECT C22 3 C18 C21 H22 CONECT C28 3 N8 O29 C30 CONECT O29 1 C28 CONECT C30 3 C28 C32 N36 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N36 C37 CONECT N36 2 C30 C35 CONECT C37 4 C35 C41 H37 H37A CONECT C41 4 C37 C44 C45 H41 CONECT C44 4 C41 C57 H44 H44A CONECT C45 4 C41 C48 H45 H45A CONECT C47 4 C48 C57 H47 H47A CONECT C48 4 C45 C47 H48 H48A CONECT C57 4 C44 C47 H57 H57A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HO11 1 O11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H57 1 C57 CONECT H57A 1 C57 END HET NJQ 60 HETNAM NJQ 3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl HETNAM 2 NJQ }amino)benzoic acid FORMUL NJQ C27 H28 N2 O3 RESIDUE NK 15 CONECT OAH 1 CAD CONECT CAD 3 OAH CAA HAD CONECT CAA 3 CAD CAC CAB CONECT CAC 3 CAA CAG HAC CONECT CAG 3 CAC CAI HAG CONECT CAI 3 CAG CAE HAI CONECT CAE 3 CAI CAB HAE CONECT CAB 3 CAA CAE OAF CONECT OAF 2 CAB HAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAF 1 OAF END HET NK 15 HETNAM NK SALICYLALDEHYDE FORMUL NK C7 H6 O2 RESIDUE NK0 55 CONECT C1 3 C2 C6 H1 CONECT N1 3 N3 C9 C10 CONECT O1 1 C7 CONECT C2 3 C1 C3 H2 CONECT N2 2 C13 C14 CONECT O2 1 C22 CONECT C3 3 C2 C4 H3 CONECT N3 2 N1 C14 CONECT C4 3 C3 C5 H4 CONECT N4 3 C13 C15 HN4 CONECT C5 3 C4 C6 C7 CONECT N5 3 C22 C23 HN5 CONECT C6 3 C1 C5 H6 CONECT C7 3 O1 C5 C8 CONECT C8 3 C7 C9 C11 CONECT C9 3 N1 C8 H9 CONECT C10 3 N1 C11 C13 CONECT C11 3 C8 C10 C12 CONECT C12 4 C11 H12 H12A H12B CONECT C13 3 N2 N4 C10 CONECT C14 3 N2 N3 H14 CONECT C15 3 N4 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 C21 CONECT C21 4 C20 H21 H21A H21B CONECT C22 3 O2 N5 C17 CONECT C23 4 N5 C24 C25 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C23 C24 H25 H25A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 END HET NK0 55 HETNAM NK0 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl HETNAM 2 NK0 )amino]-N-cyclopropyl-4-methylbenzamide FORMUL NK0 C25 H23 N5 O2 RESIDUE NK1 27 CONECT O7 2 C7 HO7 CONECT C7 4 O7 C6 C8 H7 CONECT C6 4 C7 C5 S1 H6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 S1 H21 H22 CONECT S1 3 C6 C2 C9 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C7 C9 O8 H8 CONECT O8 2 C8 HO8 CONECT HO7 1 O7 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT HO8 1 O8 END HET NK1 27 HETNAM NK1 (1R,5S,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-5,7,8-TRI HETNAM 2 NK1 OL FORMUL NK1 C8 H15 O3 S1 1+ RESIDUE NK2 26 CONECT O7 2 C7 HO7 CONECT C7 4 O7 C6 C8 H7 CONECT C6 4 C7 C5 S1 H6 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 S1 H21 H22 CONECT S1 3 C6 C2 C9 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C7 C9 O8 H8 CONECT O8 2 C8 HO8 CONECT HO7 1 O7 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT HO8 1 O8 END HET NK2 26 HETNAM NK2 (1R,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-7,8-DIOL FORMUL NK2 C8 H15 O2 S1 1+ RESIDUE NK7 67 CONECT C1 4 C2 C5 N6 H1 CONECT C2 4 C1 C3 N21 H2 CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 4 C1 N4 H5 H5A CONECT N6 3 C1 C7 HN6 CONECT C7 4 N6 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C38 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C15 C23 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C24 CONECT C17 4 C16 F18 F19 F20 CONECT F18 1 C17 CONECT F19 1 C17 CONECT F20 1 C17 CONECT N21 3 C2 C22 S27 CONECT C22 4 N21 C23 H22 H22A CONECT C23 3 C14 C22 C25 CONECT C24 3 C16 C25 H24 CONECT C25 3 C23 C24 H25 CONECT C26 3 N36 O37 C42 CONECT S27 4 N21 O28 O29 C30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT C30 3 S27 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C42 H32 CONECT C34 3 C35 C42 H34 CONECT C35 3 C30 C34 H35 CONECT N36 3 C26 HN36 HN3A CONECT O37 1 C26 CONECT C38 4 C11 F39 F40 F41 CONECT F39 1 C38 CONECT F40 1 C38 CONECT F41 1 C38 CONECT C42 3 C26 C32 C34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HN36 1 N36 CONECT HN3A 1 N36 END HET NK7 67 HETNAM NK7 4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoro HETNAM 2 NK7 methyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide FORMUL NK7 C27 H26 F6 N4 O3 S1 RESIDUE NK8 68 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 F5 F6 F7 CONECT F5 1 C4 CONECT F6 1 C4 CONECT F7 1 C4 CONECT C8 3 C3 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 C11 CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 S13 C25 CONECT S13 4 N12 C14 O23 O24 CONECT C14 3 S13 C15 C22 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 HN20 HN2A CONECT C21 3 C17 C22 H21 CONECT C22 3 C14 C21 H22 CONECT O23 1 S13 CONECT O24 1 S13 CONECT C25 4 N12 C26 C41 H25 CONECT C26 4 C25 N27 C38 H26 CONECT N27 3 C26 C28 HN27 CONECT C28 4 N27 C29 H28 H28A CONECT C29 3 C28 C30 C37 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 N34 O35 CONECT N34 3 C33 HN34 HN3A CONECT O35 1 C33 CONECT C36 3 C32 C37 H36 CONECT C37 3 C29 C36 H37 CONECT C38 4 C26 N40 H38 H38A CONECT N40 3 C38 C41 HN40 CONECT C41 4 C25 N40 H41 H41A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN34 1 N34 CONECT HN3A 1 N34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H41A 1 C41 END HET NK8 68 HETNAM NK8 4-({(3S,4S)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl HETNAM 2 NK8 }[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide FORMUL NK8 C27 H28 F3 N5 O4 S1 RESIDUE NK9 66 CONECT C1 4 N2 C15 H1 H1A CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 N5 C15 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 H6 H6A CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O10 C11 CONECT O10 2 C9 HO10 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 O13 C14 CONECT O13 2 C12 HO13 CONECT C14 3 C7 C12 H14 CONECT C15 4 C1 C4 N16 H15 CONECT N16 3 C15 S17 C29 CONECT S17 4 N16 O18 O19 C20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT C20 3 S17 C21 C28 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C27 CONECT C24 3 C23 N25 O26 CONECT N25 3 C24 HN25 HN2A CONECT O26 1 C24 CONECT C27 3 C23 C28 H27 CONECT C28 3 C20 C27 H28 CONECT C29 4 N16 C30 H29 H29A CONECT C30 3 C29 C31 C39 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C38 CONECT C34 4 C33 F35 F36 F37 CONECT F35 1 C34 CONECT F36 1 C34 CONECT F37 1 C34 CONECT C38 3 C33 C39 H38 CONECT C39 3 C30 C38 H39 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H38 1 C38 CONECT H39 1 C39 END HET NK9 66 HETNAM NK9 4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3- HETNAM 2 NK9 yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide FORMUL NK9 C26 H27 F3 N4 O5 S1 RESIDUE NKH 39 CONECT CAR 4 OAQ HAR1 HAR2 HAR3 CONECT OAQ 2 CAR CAP CONECT CAP 3 OAQ CAU CAO CONECT CAU 3 CAP CAT HAU CONECT CAT 3 CAU CL CAS CONECT CL 1 CAT CONECT CAS 3 CAT OAV CAN CONECT OAV 2 CAS CAX CONECT CAX 4 OAV HAX1 HAX2 HAX3 CONECT CAN 3 CAS CAO HAN CONECT CAO 3 CAP CAN NAM CONECT NAM 3 CAO CAK HAM CONECT CAK 3 NAM OAL CAG CONECT OAL 1 CAK CONECT CAG 3 CAK CAH CAF CONECT CAH 3 CAG NAI CAC CONECT NAI 2 CAH CAJ CONECT CAJ 3 NAI CAE HAJ CONECT CAE 3 CAJ CAD HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAH CAD CAB CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAG CAA HAF CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAU 1 CAU CONECT HAN 1 CAN CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAM 1 NAM CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAA 1 CAA END HET NKH 39 HETNAM NKH N-(4-CHLORO-2,5-DIMETHOXYPHENYL)QUINOLINE-8-CARBOXAMIDE FORMUL NKH C18 H15 Cl1 N2 O3 RESIDUE NKK 85 CONECT CAW 3 CAV OAX H1AW CONECT CBJ 3 CBI CBK HBJ CONECT CBI 3 CBJ CBL CBH CONECT CBL 3 CBI CBM HBL CONECT CBM 3 CBL CBO HBM CONECT CBO 3 CBM CBN HBO CONECT CBN 3 CBO CBH HBN CONECT CBH 3 CBI CBN CBG CONECT CBG 3 CBH CBF HBG CONECT CBF 3 CBG CBK HBF CONECT CBK 3 CBJ CBF CAA CONECT CAA 3 CBK OAB N CONECT OAB 1 CAA CONECT N 3 CAA CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG H1B H2B CONECT CG 4 CB CD H1G H2G CONECT CD 4 CG CE H1D H2D CONECT CE 4 CD NZ H1E H2E CONECT NZ 3 CE H1NZ H2NZ CONECT C 3 CA O NAL CONECT O 1 C CONECT NAL 3 C CAM HNAL CONECT CAM 4 NAL CAP CAN HAM CONECT CAP 4 CAM CAQ H1AP H2AP CONECT CAQ 4 CAP CAR H1AQ H2AQ CONECT CAR 4 CAQ CAS H1AR H2AR CONECT CAS 4 CAR NAT H1AS H2AS CONECT NAT 3 CAS H1AT H2AT CONECT CAN 3 CAM OAO NAU CONECT OAO 1 CAN CONECT NAU 3 CAN CAV HNAU CONECT CAV 4 CAW NAU CAY HAV CONECT OAX 1 CAW CONECT CAY 4 CAV CAZ H1AY H2AY CONECT CAZ 4 CAY CBA H1AZ H2AZ CONECT CBA 4 CAZ NBB H1BA H2BA CONECT NBB 3 CBA CBC HNBB CONECT CBC 3 NBB NBE NBD CONECT NBE 2 CBC H1BE CONECT NBD 3 CBC H1BD H2BD CONECT H1AW 1 CAW CONECT HBJ 1 CBJ CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBO 1 CBO CONECT HBN 1 CBN CONECT HBG 1 CBG CONECT HBF 1 CBF CONECT HN 1 N CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1D 1 CD CONECT H2D 1 CD CONECT H1E 1 CE CONECT H2E 1 CE CONECT H1NZ 1 NZ CONECT H2NZ 1 NZ CONECT HNAL 1 NAL CONECT HAM 1 CAM CONECT H1AP 1 CAP CONECT H2AP 1 CAP CONECT H1AQ 1 CAQ CONECT H2AQ 1 CAQ CONECT H1AR 1 CAR CONECT H2AR 1 CAR CONECT H1AS 1 CAS CONECT H2AS 1 CAS CONECT H1AT 1 NAT CONECT H2AT 1 NAT CONECT HNAU 1 NAU CONECT HAV 1 CAV CONECT H1AY 1 CAY CONECT H2AY 1 CAY CONECT H1AZ 1 CAZ CONECT H2AZ 1 CAZ CONECT H1BA 1 CBA CONECT H2BA 1 CBA CONECT HNBB 1 NBB CONECT H1BE 1 NBE CONECT H1BD 1 NBD CONECT H2BD 1 NBD END HET NKK 85 HETNAM NKK N~2~-(naphthalen-2-ylcarbonyl)-L-lysyl-N-[(1S)-4-carbam HETNAM 2 NKK imidamido-1-formylbutyl]-L-lysinamide FORMUL NKK C29 H44 N8 O4 RESIDUE NKN 60 CONECT OAA 2 PAC HOAA CONECT OAB 2 PAC HOAB CONECT PAC 4 OAA OAB OAD OAF CONECT OAD 1 PAC CONECT OAE 1 CAK CONECT OAF 2 PAC CAG CONECT CAG 4 OAF CAH HAG HAGA CONECT CAH 4 CAG CAI OAY HAH CONECT CAI 4 CAH OAJ HAI HAIA CONECT OAJ 2 CAI CAK CONECT CAK 3 OAE OAJ CAL CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW HAX HAXA HAXB CONECT OAY 2 CAH HOAY CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HOAY 1 OAY CONECT HOAA 1 OAA CONECT HOAB 1 OAB END HET NKN 60 HETSYN NKN 14:0 LPA, myristoyl lysophosphatidic acid HETNAM NKN (2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate FORMUL NKN C17 H35 O7 P1 RESIDUE NKO 66 CONECT OAA 2 PAC HOAA CONECT OAB 2 PAC HOAB CONECT PAC 4 OAA OAB OAD OAF CONECT OAD 1 PAC CONECT OAE 1 CAK CONECT OAF 2 PAC CAG CONECT CAG 4 OAF CAH HAG HAGA CONECT CAH 4 CAG CAI OBA HAH CONECT CAI 4 CAH OAJ HAI HAIA CONECT OAJ 2 CAI CAK CONECT CAK 3 OAE OAJ CAL CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY HAZ HAZA HAZB CONECT OBA 2 CAH HOBA CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HOBA 1 OBA CONECT HOAA 1 OAA CONECT HOAB 1 OAB END HET NKO 66 HETSYN NKO 16:0 LPA, palmitoyl lysophosphatidic acid HETNAM NKO (2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate FORMUL NKO C19 H39 O7 P1 RESIDUE NKP 70 CONECT OAA 2 PAC HOAA CONECT OAB 2 PAC HOAB CONECT PAC 4 OAA OAB OAD OAF CONECT OAD 1 PAC CONECT OAE 1 CAK CONECT OAF 2 PAC CAG CONECT CAG 4 OAF CAH HAG HAGA CONECT CAH 4 CAG CAI OBC HAH CONECT CAI 4 CAH OAJ HAI HAIA CONECT OAJ 2 CAI CAK CONECT CAK 3 OAE OAJ CAL CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA HBB HBBA HBBB CONECT OBC 2 CAH HOBC CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HOBC 1 OBC CONECT HOAA 1 OAA CONECT HOAB 1 OAB END HET NKP 70 HETSYN NKP 18:1 LPA, oleoyl lysophosphatidic acid HETNAM NKP (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-en HETNAM 2 NKP oate FORMUL NKP C21 H41 O7 P1 RESIDUE NKQ 66 CONECT OAA 2 PAC HOAA CONECT OAB 2 PAC HOAB CONECT PAC 4 OAA OAB OAD OAF CONECT OAD 1 PAC CONECT OAE 1 CAK CONECT OAF 2 PAC CAG CONECT CAG 4 OAF CAH HAG HAGA CONECT CAH 4 CAG CAI OBC HAH CONECT CAI 4 CAH OAJ HAI HAIA CONECT OAJ 2 CAI CAK CONECT CAK 3 OAE OAJ CAL CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CBA HAZ CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA HBB HBBA HBBB CONECT OBC 2 CAH HOBC CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HOBC 1 OBC CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HAUA 1 CAU END HET NKQ 66 HETSYN NKQ 18:3 LPA, 1-linolenoyl-lysophosphatidic acid HETNAM NKQ (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E,12Z,15Z)-octa HETNAM 2 NKQ deca-9,12,15-trienoate FORMUL NKQ C21 H37 O7 P1 RESIDUE NKR 72 CONECT OAA 2 PAC HOAA CONECT OAB 2 PAC HOAB CONECT PAC 4 OAA OAB OAD OAF CONECT OAD 1 PAC CONECT OAE 1 CAK CONECT OAF 2 PAC CAG CONECT CAG 4 OAF CAH HAG HAGA CONECT CAH 4 CAG CAI OBG HAH CONECT CAI 4 CAH OAJ HAI HAIA CONECT OAJ 2 CAI CAK CONECT CAK 3 OAE OAJ CAL CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB HBA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CBC CBE HBD CONECT CBE 4 CBD CBF HBE HBEA CONECT CBF 4 CBE HBF HBFA HBFB CONECT OBG 2 CAH HOBG CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBFB 1 CBF CONECT HOBG 1 OBG CONECT HOAA 1 OAA CONECT HOAB 1 OAB END HET NKR 72 HETSYN NKR 22:6 LPA, 1-docosahexaenoyl-lysophosphatidic acid HETNAM NKR (2R)-2-hydroxy-3-(phosphonooxy)propyl (4Z,7E,10E,13Z,16 HETNAM 2 NKR Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate FORMUL NKR C25 H39 O7 P1 RESIDUE NKS 62 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT O8 2 C5 C9 CONECT C9 3 O8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 C34 CONECT C12 4 N11 C13 H12 H12A CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O19 CONECT C18 3 C13 C17 H18 CONECT O19 2 C17 C20 CONECT C20 4 O19 C21 H20 H20A CONECT C21 3 C20 C22 N25 CONECT C22 3 C21 O23 C33 CONECT O23 2 C22 C24 CONECT C24 3 O23 N25 C26 CONECT N25 2 C21 C24 CONECT C26 3 C24 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT CL32 1 C29 CONECT C33 4 C22 H33 H33A H33B CONECT C34 4 N11 C35 H34 H34A CONECT C35 3 C34 O36 O37 CONECT O36 2 C35 HO36 CONECT O37 1 C35 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HO36 1 O36 END HET NKS 62 HETNAM NKS N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]meth HETNAM 2 NKS oxy}benzyl)-N-[(4-methylphenoxy)carbonyl]glycine FORMUL NKS C28 H25 Cl1 N2 O6 RESIDUE NKX 53 CONECT CAA 4 CAD HAA HAAA HAAB CONECT OAB 1 SAE CONECT OAC 1 SAI CONECT CAD 4 CAA SAE CAM HAD CONECT SAE 4 OAB CAD CAF OAK CONECT CAF 3 SAE SAG CAO CONECT SAG 2 CAF CAH CONECT CAH 3 SAG SAI CAP CONECT SAI 4 OAC CAH NAJ OAL CONECT NAJ 3 SAI HNAJ HNAA CONECT OAK 1 SAE CONECT OAL 1 SAI CONECT CAM 4 CAD CAN HAM HAMA CONECT CAN 4 CAM CAO NAQ HAN CONECT CAO 3 CAF CAN CAP CONECT CAP 3 CAH CAO HAP CONECT NAQ 3 CAN CAR CAU CONECT CAR 4 NAQ CAS HAR HARA CONECT CAS 4 CAR HAS HASA HASB CONECT OAT 1 CAU CONECT CAU 3 NAQ OAT OAV CONECT OAV 2 CAU CAW CONECT CAW 4 OAV CAY HAW HAWA CONECT OAX 1 NBA CONECT CAY 4 CAW OAZ CBC HAY CONECT OAZ 2 CAY NBA CONECT NBA 3 OAX OAZ OBB CONECT OBB 1 NBA CONECT CBC 4 CAY OBD HBC HBCA CONECT OBD 2 CBC NBE CONECT NBE 3 OBD OBF OBG CONECT OBF 1 NBE CONECT OBG 1 NBE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAY 1 CAY CONECT HBC 1 CBC CONECT HBCA 1 CBC END HET NKX 53 HETNAM NKX (2S)-2,3-bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7 HETNAM 2 NKX -dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopy HETNAM 3 NKX ran-4-yl]carbamate FORMUL NKX C14 H20 N4 O12 S3 RESIDUE NL9 23 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 3 B03 C07 C17 CONECT C07 3 C06 N08 H3 CONECT N08 2 C07 N09 CONECT N09 3 N08 C10 C17 CONECT C10 3 N09 C11 C16 CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 CL1 C16 CONECT CL1 1 C14 CONECT C16 3 C10 C14 H7 CONECT C17 3 C06 N09 H8 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C07 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C16 CONECT H8 1 C17 END HET NL9 23 HETNAM NL9 [1-(3-chlorophenyl)-1H-pyrazol-4-yl]boronic acid FORMUL NL9 C9 H8 B1 Cl1 N2 O2 RESIDUE NLA 24 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C1 C9 H101 CONECT C11 4 C2 C12 H111 H112 CONECT C12 3 C11 O1 O2 CONECT O1 1 C12 CONECT O2 2 C12 H CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H 1 O2 END HET NLA 24 HETNAM NLA NAPHTHALEN-1-YL-ACETIC ACID FORMUL NLA C12 H10 O2 RESIDUE NLB 36 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA CG H5 H6 CONECT CG 4 CB CD H7 H8 CONECT CD 4 CG CE H9 H10 CONECT CE 4 CD O1 H11 H12 CONECT C 3 CA O OXT CONECT O 1 C CONECT O1 2 CE C2 CONECT C2 4 O1 C3 H14 H15 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H16 CONECT C5 3 C4 C6 H17 CONECT C6 3 C5 C7 H18 CONECT C7 3 C6 C8 H19 CONECT C8 3 C3 C7 H20 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CG CONECT H9 1 CD CONECT H10 1 CD CONECT H11 1 CE CONECT H12 1 CE CONECT OXT 2 C HXT CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 C4 CONECT H17 1 C5 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C8 CONECT HXT 1 OXT END HET NLB 36 HETNAM NLB 6-(benzyloxy)-L-norleucine FORMUL NLB C13 H19 N1 O3 RESIDUE NLC 51 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HA CONECT C2 4 C1 N C3 H2 CONECT N 3 C2 C7 H CONECT C7 3 N C8 O7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT O7 1 C7 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 C10 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT C12 4 O12 C13 C10 H12 CONECT O12 2 C12 HD CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 HC CONECT C14 4 C13 C15 O40 H14 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 O16 H161 H162 CONECT C10 4 O4 C12 O15 H10 CONECT O16 2 C16 H16 CONECT O15 2 C15 C10 CONECT O40 2 C14 H40 CONECT H1 1 C1 CONECT HA 1 O1 CONECT H2 1 C2 CONECT H 1 N CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H12 1 C12 CONECT HD 1 O12 CONECT H13 1 C13 CONECT HC 1 O13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H10 1 C10 CONECT H16 1 O16 CONECT H40 1 O40 END HET NLC 51 HETNAM NLC 2-(ACETYLAMINO)-2-DEOXY-4-O-BETA-D-GALACTOPYRANOSYL-ALP HETNAM 2 NLC HA-D-GLUCOPYRANOSE FORMUL NLC C14 H25 N1 O11 RESIDUE NLD 48 CONECT O19 1 C15 CONECT C15 3 O19 C16 O14 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 O20 N21 CONECT O14 2 C15 C13 CONECT C13 4 O14 C7 H131 H132 CONECT C7 4 C13 C6 C8 H7 CONECT C6 4 C7 N2 C2 H6 CONECT N2 3 C6 C10 C9 CONECT C10 4 N2 H101 H102 H103 CONECT C9 4 N2 C8 H91C H92C CONECT C8 4 C7 C9 H81C H82C CONECT C2 3 C6 C1 C3 CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 C5 CONECT C5 3 N1 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT O20 1 C18 CONECT N21 3 C18 C22 H21 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 N21 END HET NLD 48 HETNAM NLD NICOTINE-11-YL-METHYL-(4-ETHYLAMINO-4-OXO)-BUTANOATE FORMUL NLD C17 H25 N3 O3 RESIDUE NLE 22 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE END HET NLE 22 HETNAM NLE NORLEUCINE FORMUL NLE C6 H13 N1 O2 RESIDUE NLG 24 CONECT CA 4 C CB N2 HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT C7 3 C8 O7 N2 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT O7 1 C7 CONECT N2 3 CA C7 H2 CONECT HA 1 CA CONECT HXT 1 OXT CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HE2 1 OE2 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 N2 END HET NLG 24 HETNAM NLG N-ACETYL-L-GLUTAMATE FORMUL NLG C7 H11 N1 O5 RESIDUE NLH 45 CONECT OC 2 C HOC CONECT N 3 CA HN HNA CONECT CA 4 N CB CW HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD HE HEA HEB CONECT CW 4 CA OA OB CZ CONECT OA 2 CW HOA CONECT OB 2 CW HOB CONECT CZ 4 CW CJ HZ HZA CONECT CJ 4 CZ CL C HJ CONECT CL 4 CJ CX HL HLA CONECT CX 4 CL CV HX HXA CONECT CV 4 CX CY HV HVA CONECT CY 4 CV HY HYA HYB CONECT C 3 OC CJ O CONECT O 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HOA 1 OA CONECT HOB 1 OB CONECT HZ 1 CZ CONECT HZA 1 CZ CONECT HJ 1 CJ CONECT HL 1 CL CONECT HLA 1 CL CONECT HX 1 CX CONECT HXA 1 CX CONECT HV 1 CV CONECT HVA 1 CV CONECT HY 1 CY CONECT HYA 1 CY CONECT HYB 1 CY CONECT HOC 1 OC END HET NLH 45 HETNAM NLH (2R,5S)-5-amino-2-butyl-4,4-dihydroxynonanoic acid FORMUL NLH C13 H27 N1 O4 RESIDUE NLI 53 CONECT C01 4 C02 H01 H01A H4 CONECT C02 3 C01 C03 N19 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 N06 C17 CONECT N06 3 C05 C07 H6 CONECT C07 4 N06 C08 H07 H07A CONECT C08 4 C07 F09 F10 C11 CONECT F09 1 C08 CONECT F10 1 C08 CONECT C11 3 C08 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C05 O18 N19 CONECT O18 1 C17 CONECT N19 3 C02 C17 C20 CONECT C20 4 N19 C21 H20 H20A CONECT C21 3 C20 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 O26 H25 H25A CONECT O26 2 C25 N27 CONECT N27 3 O26 C28 HN27 CONECT C28 3 N27 N29 N30 CONECT N29 2 C28 HN29 CONECT N30 3 C28 HN30 HN3A CONECT HN29 1 N29 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H4 1 C01 CONECT H03 1 C03 CONECT H6 1 N06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN27 1 N27 CONECT HN30 1 N30 CONECT HN3A 1 N30 END HET NLI 53 HETSYN NLI RWJ-671818 HETNAM NLI N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-p HETNAM 2 NLI henylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetam HETNAM 3 NLI ide FORMUL NLI C18 H23 F2 N7 O3 RESIDUE NLK 42 CONECT OC 2 C HOC CONECT N 3 CA HN HNA CONECT CA 4 N CB CW HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD HE HEA HEB CONECT CW 3 CA OA CZ CONECT OA 1 CW CONECT CZ 4 CW CJ HZ HZA CONECT CJ 4 CZ CL C HJ CONECT CL 4 CJ CX HL HLA CONECT CX 4 CL CV HX HXA CONECT CV 4 CX CY HV HVA CONECT CY 4 CV HY HYA HYB CONECT C 3 OC CJ O CONECT O 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HZ 1 CZ CONECT HZA 1 CZ CONECT HJ 1 CJ CONECT HL 1 CL CONECT HLA 1 CL CONECT HX 1 CX CONECT HXA 1 CX CONECT HV 1 CV CONECT HVA 1 CV CONECT HY 1 CY CONECT HYA 1 CY CONECT HYB 1 CY CONECT HOC 1 OC END HET NLK 42 HETNAM NLK (2R,5S)-5-amino-2-butyl-4-oxononanoic acid FORMUL NLK C13 H25 N1 O3 RESIDUE NLN 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O NH2 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT NH2 3 C HH21 HH22 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET NLN 23 HETSYN NLN 2-AMINO-HEXANOIC ACID AMIDE HETNAM NLN NORLEUCINE AMIDE FORMUL NLN C6 H14 N2 O1 RESIDUE NLO 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OH CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT OH 2 C C1 CONECT C1 4 OH H11 H12 H13 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET NLO 25 HETNAM NLO O-METHYL-L-NORLEUCINE FORMUL NLO C7 H15 N1 O2 RESIDUE NLP 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB P HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD HE1 HE2 HE3 CONECT P 4 CA O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO2 1 O2 CONECT HO3 1 O3 END HET NLP 24 HETSYN NLP NORLEUCINE PHOSPHONATE HETNAM NLP (1-AMINO-PENTYL)-PHOSPHONIC ACID FORMUL NLP C5 H14 N1 O3 P1 RESIDUE NLQ 25 CONECT OXT 2 C HO CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA C6 H CONECT C6 3 N O4 C7 CONECT O4 1 C6 CONECT C7 4 C6 H71 H72 H73 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG NE2 OE1 CONECT NE2 3 CD HE21 HE22 CONECT OE1 1 CD CONECT HO 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 END HET NLQ 25 HETSYN NLQ N-ACETYL-L-GLUTAMINE HETNAM NLQ N~2~-ACETYL-L-GLUTAMINE FORMUL NLQ C7 H12 N2 O4 RESIDUE NLT 59 CONECT N 3 C1 CA HN CONECT C1 3 N OL C2 CONECT OL 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 OH CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT OH 2 CZ HOH CONECT C 3 CA O O2 CONECT O 2 C HO CONECT O2 1 C CONECT HN 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HOH 1 OH CONECT HO 1 O END HET NLT 59 HETSYN NLT (S)-N-(DODECANOYL)-2-AMINO-3-(4-HYDROXYPHENYL)-PROPANOI HETSYN 2 NLT C ACID, N-LAURYL-L-TYROSINE, N-LAUROYL-L-TYROSINE HETNAM NLT N-DODECANOYL-L-TYROSINE FORMUL NLT C21 H33 N1 O4 RESIDUE NLX 49 CONECT O1 2 C3 HO11 CONECT O2 2 C4 C5 CONECT O3 1 C6 CONECT O4 2 C14 HO41 CONECT N1 4 C9 C16 C17 C20 CONECT C1 3 C2 C11 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 O1 C2 C4 CONECT C4 3 O2 C3 C12 CONECT C5 4 O2 C6 C13 H51 CONECT C6 3 O3 C5 C7 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C14 H81 H82 CONECT C9 4 N1 C10 C14 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C1 C10 C12 CONECT C12 3 C4 C11 C13 CONECT C13 4 C5 C12 C14 C15 CONECT C14 4 O4 C8 C9 C13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 N1 C15 H161 H162 CONECT C17 4 N1 C18 H171 H172 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 H191 H192 CONECT C20 4 N1 H201 H202 H203 CONECT HO11 1 O1 CONECT HO41 1 O4 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET NLX 49 HETSYN NLX N-METHYLNALOXONIUM HETNAM NLX (5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-(2 HETNAM 2 NLX -PROPENYL)-MORPHINANIUM FORMUL NLX C20 H24 N1 O4 1+ RESIDUE NLY 24 CONECT N 3 CB CA H1 CONECT CB 4 N CG H3 H4 CONECT CG 4 CB CD H5 H6 CONECT CD 4 CG CE H7 H8 CONECT CE 4 CD NZ H9 H10 CONECT NZ 3 CE H11 H12 CONECT CA 4 N C2 H14 H15 CONECT C2 3 CA O OXT CONECT O 1 C2 CONECT H1 1 N CONECT H3 1 CB CONECT H4 1 CB CONECT H5 1 CG CONECT H6 1 CG CONECT H7 1 CD CONECT H8 1 CD CONECT H9 1 CE CONECT H10 1 CE CONECT H11 1 NZ CONECT H12 1 NZ CONECT H14 1 CA CONECT H15 1 CA CONECT OXT 2 C2 H2 CONECT H2 1 OXT END HET NLY 24 HETNAM NLY N-(4-aminobutyl)glycine FORMUL NLY C6 H14 N2 O2 RESIDUE NM1 82 CONECT N01 3 S02 C07 C08 CONECT S02 4 N01 N03 O15 O40 CONECT N03 3 S02 C04 C23 CONECT C04 4 N03 C05 C41 H04 CONECT C05 4 C04 C06 O30 H05 CONECT C06 4 C05 C07 O31 H06 CONECT C07 4 N01 C06 C32 H07 CONECT C08 4 N01 C09 H081 H082 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 C51 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT O15 1 S02 CONECT O16 2 C17 C41 CONECT C17 3 O16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N03 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 2 C05 HO3 CONECT O31 2 C06 HO1 CONECT C32 4 C07 O33 H321 H322 CONECT O33 2 C32 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT O40 1 S02 CONECT C41 4 C04 O16 H411 H412 CONECT C51 3 C11 O52 N53 CONECT O52 1 C51 CONECT N53 3 C51 C54 H53 CONECT C54 4 N53 H541 H542 H543 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO3 1 O30 CONECT HO1 1 O31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H53 1 N53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET NM1 82 HETSYN NM1 AHA047 HETNAM NM1 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETH HETNAM 2 NM1 YL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMI HETNAM 3 NM1 DE FORMUL NM1 C34 H37 N3 O7 S1 RESIDUE NM2 26 CONECT N1 4 C8 C2 C9 C10 CONECT C8 4 N1 H81C H82C H83C CONECT O4 2 C5 H4 CONECT C5 3 O4 O7 C6 CONECT O7 1 C5 CONECT C6 4 C5 C3 H61C H62C CONECT C2 4 N1 C3 H21C H22C CONECT C9 4 N1 H91C H92C H93C CONECT C10 4 N1 H101 H102 H103 CONECT C3 4 C6 C2 H31C H32C CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 END HET NM2 26 HETNAM NM2 3-CARBOXY-N,N,N-TRIMETHYLPROPAN-1-AMINIUM FORMUL NM2 C7 H16 N1 O2 1+ RESIDUE NM3 29 CONECT N1 4 C8 C2 C9 C10 CONECT C8 4 N1 H81C H82C H83C CONECT O4 1 C5 CONECT C5 3 O4 O7 C6 CONECT O7 2 C5 H7 CONECT C6 4 C5 C3 H61C H62C CONECT C2 4 N1 C3 H21C H22C CONECT C9 4 N1 H91C H92C H93C CONECT C10 4 N1 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C3 4 C6 C2 H31C H32C CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H7 1 O7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H31C 1 C3 CONECT H32C 1 C3 END HET NM3 29 HETNAM NM3 ethyl-dimethyl-(4-oxidanyl-4-oxidanylidene-butyl)azaniu HETNAM 2 NM3 m FORMUL NM3 C8 H18 N1 O2 1+ RESIDUE NM6 40 CONECT O4 2 C4 H4 CONECT C3A 4 C3B C3C O3A HAQ CONECT C1 4 C2 O6 O1 H1A CONECT C3B 4 C3A HAT1 HAT2 HAT3 CONECT C2 4 C1 C3 N2A HAU CONECT C3C 3 C3A N3A O3B CONECT C3 4 C2 C4 O3A H3A CONECT C4 4 O4 C3 C5 HAZ CONECT N3A 3 C3C HAS1 HAS2 CONECT OAP 1 C2A CONECT O3B 1 C3C CONECT O3A 2 C3A C3 CONECT C5 4 C4 C5B O6 HBA CONECT C5B 4 C5 O5B HBB1 HBB2 CONECT C2A 3 OAP C2B N2A CONECT C2B 4 C2A HBE1 HBE2 HBE3 CONECT N2A 3 C2 C2A H2N CONECT O5B 2 C5B HBC CONECT O6 2 C1 C5 CONECT O1 2 C1 HX0 CONECT HAZ 1 C4 CONECT HAQ 1 C3A CONECT HAT1 1 C3B CONECT HAT2 1 C3B CONECT HAT3 1 C3B CONECT H1A 1 C1 CONECT HAU 1 C2 CONECT HX0 1 O1 CONECT H3A 1 C3 CONECT H2N 1 N2A CONECT HAS1 1 N3A CONECT HAS2 1 N3A CONECT HBA 1 C5 CONECT HBB1 1 C5B CONECT HBB2 1 C5B CONECT HBC 1 O5B CONECT HBE1 1 C2B CONECT HBE2 1 C2B CONECT HBE3 1 C2B CONECT H4 1 O4 END HET NM6 40 HETNAM NM6 (2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)- HETNAM 2 NM6 3,6-bis(oxidanyl)oxan-4-yl]oxypropanamide FORMUL NM6 C11 H20 N2 O7 RESIDUE NM7 29 CONECT NAA 3 CAM HNAA HNAB CONECT NAB 3 CAN HNAC HNAD CONECT OAC 1 CAM CONECT OAD 1 CAN CONECT FAE 1 CAO CONECT CAF 3 CAH CAO HAF CONECT CAG 3 CAI CAO HAG CONECT CAH 3 CAF CAP HAH CONECT CAI 3 CAG CAP HAI CONECT CAJ 3 CAQ CAR HAJ CONECT NAK 3 CAM CAS HNAK CONECT SAL 2 CAQ CAS CONECT CAM 3 NAA OAC NAK CONECT CAN 3 NAB OAD CAR CONECT CAO 3 FAE CAF CAG CONECT CAP 3 CAH CAI CAQ CONECT CAQ 3 CAJ SAL CAP CONECT CAR 3 CAJ CAN CAS CONECT CAS 3 NAK SAL CAR CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HNAK 1 NAK END HET NM7 29 HETNAM NM7 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carbox HETNAM 2 NM7 amide FORMUL NM7 C12 H10 F1 N3 O2 S1 RESIDUE NM8 74 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC CAT CONECT CAC 3 CAB CAD CAW CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF CAG CONECT CAF 3 CAA CAE HAF CONECT CAG 3 CAE CAH OAK CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI OAK CAL CONECT OAK 2 CAG CAJ CONECT CAL 3 CAJ CAM HAL CONECT CAM 3 CAL CAN SAQ CONECT CAN 3 CAM NAO OAR CONECT NAO 3 CAN CAP HNAO CONECT CAP 3 NAO SAQ OAS CONECT SAQ 2 CAM CAP CONECT OAR 1 CAN CONECT OAS 1 CAP CONECT CAT 3 CAB CAU CAX CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAC CAV HAW CONECT CAX 3 CAT OAY NAZ CONECT OAY 1 CAX CONECT NAZ 3 CAX HNAZ C21 CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HNAO 1 NAO CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HNAZ 1 NAZ CONECT C20 3 C21 C25 H12 CONECT C21 3 NAZ C20 C22 CONECT C22 3 C21 C23 H13 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H14 CONECT C25 3 C20 C24 C27 CONECT C26 4 C23 F1 F2 F3 CONECT F1 1 C26 CONECT F2 1 C26 CONECT F3 1 C26 CONECT C27 4 C25 N3 H15 H16 CONECT N3 3 C27 C28 C29 CONECT C28 4 N3 C31 H17 H18 CONECT C29 4 N3 C30 H19 H20 CONECT C30 4 C29 N4 H21 H22 CONECT N4 3 C30 C31 C32 CONECT C31 4 C28 N4 H23 H24 CONECT C32 4 N4 C33 H25 H26 CONECT C33 4 C32 H27 H28 H29 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C33 END HET NM8 74 HETSYN NM8 (Z)-6-(5-((2,4-dioxothiazolidin-5-ylidene)methyl)furan- HETSYN 2 NM8 2-yl)-N-(3-((4-ethylpiperazin-1-yl)methyl)-5-(trifluoro HETSYN 3 NM8 methyl)phenyl)-1-naphthamide HETNAM NM8 6-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]f HETNAM 2 NM8 uran-2-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trif HETNAM 3 NM8 luoromethyl)phenyl}naphthalene-1-carboxamide FORMUL NM8 C33 H29 F3 N4 O4 S1 RESIDUE NM9 43 CONECT C3A 4 C3B C3E O3A H3A CONECT C1 4 C2 O1A O6 H1 CONECT N3A 3 C3E H3A1 H3A2 CONECT O4 2 C4 H4 CONECT O2B 1 C2A CONECT C1B 4 O1A H1B1 H1B2 H1B3 CONECT C3B 4 C3A H3B1 H3B2 H3B3 CONECT C2 4 C1 C3 N2A H2 CONECT C3E 3 C3A N3A OCA CONECT C3 4 C2 C4 O3A H3 CONECT C4 4 O4 C3 C5 HA CONECT C5 4 C4 C5A O6 H5 CONECT C5A 4 C5 O5A H5A1 H5A2 CONECT C2A 3 O2B C2B N2A CONECT C2B 4 C2A H2B1 H2B2 H2B3 CONECT N2A 3 C2 C2A H2A CONECT OCA 1 C3E CONECT O1A 2 C1 C1B CONECT O3A 2 C3A C3 CONECT O5A 2 C5A H5A CONECT O6 2 C1 C5 CONECT H3A 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3B3 1 C3B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3A1 1 N3A CONECT H3A2 1 N3A CONECT H4 1 O4 CONECT HA 1 C4 CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H3 1 C3 CONECT H2A 1 N2A CONECT H5 1 C5 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A 1 O5A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2B3 1 C2B END HET NM9 43 HETNAM NM9 (2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)- HETNAM 2 NM9 6-methoxy-3-oxidanyl-oxan-4-yl]oxypropanamide FORMUL NM9 C12 H22 N2 O7 RESIDUE NMA 41 CONECT C4 3 C4A C5 C3 CONECT C4A 4 C4 N H4A1 H4A2 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 P C5A CONECT C5A 4 O4P C5 H5A1 H5A2 CONECT C5 3 C4 C5A C6 CONECT N1 2 C6 C2 CONECT C6 3 C5 N1 H6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C4 C2 O3 CONECT O3 2 C3 HO3 CONECT N 3 C4A C8 HN CONECT C8 4 N C7 C9 C10 CONECT C7 3 C8 O7 O8 CONECT O7 1 C7 CONECT O8 2 C7 HO8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT HN 1 N CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET NMA 41 HETSYN NMA N-PYRIDOXYL-2-METHYLALANINE-5-PHOSPHATE HETNAM NMA N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL HETNAM 2 NMA METHYL]-2-METHYLALANINE FORMUL NMA C12 H19 N2 O7 P1 RESIDUE NMB 75 CONECT N01 3 S02 C07 C08 CONECT S02 4 N01 N03 O15 O40 CONECT N03 3 S02 C04 C23 CONECT C04 4 N03 C05 C41 H04 CONECT C05 4 C04 C06 O30 H05 CONECT C06 4 C05 C07 O31 H06 CONECT C07 4 N01 C06 C32 H07 CONECT C08 4 N01 C09 H081 H082 CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT O15 1 S02 CONECT O16 2 C17 C41 CONECT C17 3 O16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N03 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 2 C05 HO3 CONECT O31 2 C06 HO1 CONECT C32 4 C07 O33 H321 H322 CONECT O33 2 C32 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C34 C38 H39 CONECT O40 1 S02 CONECT C41 4 C04 O16 H411 H412 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO3 1 O30 CONECT HO1 1 O31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 END HET NMB 75 HETNAM NMB 2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THI HETNAM 2 NMB ADIAZEPANE-4,5-DIOL FORMUL NMB C32 H34 N2 O6 S1 RESIDUE NMC 20 CONECT N 3 CA CN H CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N CX1 HCN1 HCN2 CONECT CX1 4 CN CX2 CX3 HCX1 CONECT CX2 4 CX1 CX3 HC21 HC22 CONECT CX3 4 CX1 CX2 HC31 HC32 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCX1 1 CX1 CONECT HC21 1 CX2 CONECT HC22 1 CX2 CONECT HC31 1 CX3 CONECT HC32 1 CX3 CONECT HXT 1 OXT END HET NMC 20 HETNAM NMC N-CYCLOPROPYLMETHYL GLYCINE FORMUL NMC C6 H11 N1 O2 RESIDUE NMD 72 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' N2' C1' H2' CONECT N2' 3 C2' C7B HN2' CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A C11 H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C11 4 N6A C1 H111 H112 CONECT C1 3 C11 C9 C2 CONECT C9 3 C1 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C2 3 C1 C3 H2 CONECT C10 3 C9 C5 C4 CONECT C5 3 C6 C10 H5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C10 C3 H4 CONECT C7B 3 N2' O7B C6B CONECT O7B 1 C7B CONECT C6B 3 C7B C5B C1B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B O2M C3B CONECT O2M 2 C4B C2M CONECT C2M 4 O2M H2M1 H2M2 H2M3 CONECT C3B 3 C4B C2B H3B CONECT C1B 3 C6B C2B H1B CONECT C2B 3 C3B C1B O1M CONECT O1M 2 C2B C1M CONECT C1M 4 O1M H1M1 H1M2 H1M3 CONECT O5' 2 C5' HO5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT H2A 1 C2A CONECT H111 1 C11 CONECT H112 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5B 1 C5B CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H3B 1 C3B CONECT H1B 1 C1B CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HO5' 1 O5' END HET NMD 72 HETNAM NMD N-NAPHTHALEN-1-YLMETHYL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'- HETNAM 2 NMD DEOXY-ADENOSINE FORMUL NMD C30 H30 N6 O6 RESIDUE NME 7 CONECT N 3 C HN1 HN2 CONECT C 4 N H1 H2 H3 CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C END HET NME 7 HETNAM NME METHYLAMINE FORMUL NME C1 H5 N1 RESIDUE NMF 31 CONECT F 1 C14 CONECT C1 3 N1 O1 N2 CONECT N1 3 C1 C5 C6 CONECT O1 1 C1 CONECT C2 3 N2 O2 C3 CONECT N2 3 C1 C2 HN2 CONECT O2 1 C2 CONECT C3 3 C2 C4 C5 CONECT O3 2 C13 HO3 CONECT C4 4 C3 H4 H4A H4B CONECT C5 3 N1 C3 C11 CONECT C6 4 N1 H6 H6A H6B CONECT C11 4 C5 C12 H11 H11A CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 O3 C12 H13 H13A CONECT C14 4 F C12 H14 H14A CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 END HET NMF 31 HETNAM NMF 6-[(2R)-2-(fluoromethyl)-3-hydroxy-propyl]-1,5-dimethyl HETNAM 2 NMF -pyrimidine-2,4-dione FORMUL NMF C10 H15 F1 N2 O3 RESIDUE NMG 15 CONECT CG 3 CD O1 O2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HH2 CONECT O1 2 CG HO1 CONECT O2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH2 1 NH2 CONECT HO1 1 O1 END HET NMG 15 HETSYN NMG N-[AMINO(IMINO)METHYL]GLYCINE HETNAM NMG GUANIDINO ACETATE FORMUL NMG C3 H7 N3 O2 RESIDUE NMH 27 CONECT C7 4 C6 HC71 HC72 HC73 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 C4 HC51 HC52 CONECT C4 4 C5 C3 HC41 HC42 CONECT C3 4 C4 C2 HC31 HC32 CONECT C2 4 C3 C1 N HC2 CONECT C1 4 C2 HC11 HC12 HC13 CONECT N 3 C2 C HN' CONECT C 3 N O HC' CONECT O 1 C CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC2 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HN' 1 N CONECT HC' 1 C END HET NMH 27 HETNAM NMH (R)-N-(1-METHYL-HEXYL)-FORMAMIDE FORMUL NMH C8 H17 N1 O1 RESIDUE NMI 28 CONECT CAA 4 NAN H1 H2 H3 CONECT NAN 3 CAA CAH CAM CONECT CAH 3 NAN CAK H4 CONECT CAM 3 NAN CAG CAL CONECT CAG 3 CAM CAE H5 CONECT CAE 3 CAG CAD H6 CONECT CAD 3 CAE CAF H7 CONECT CAF 3 CAD CAL H8 CONECT CAL 3 CAM CAF CAK CONECT CAK 3 CAH CAL CAJ CONECT CAJ 4 CAK CAI H9 H10 CONECT CAI 4 CAJ CAC H11 H12 CONECT CAC 3 CAI OAB O1 CONECT OAB 1 CAC CONECT O1 2 CAC H13 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAG CONECT H6 1 CAE CONECT H7 1 CAD CONECT H8 1 CAF CONECT H9 1 CAJ CONECT H10 1 CAJ CONECT H11 1 CAI CONECT H12 1 CAI CONECT H13 1 O1 END HET NMI 28 HETNAM NMI 3-(1-methyl-1H-indol-3-yl)propanoic acid FORMUL NMI C12 H13 N1 O2 RESIDUE NML 12 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C3 HN3 CONECT C3 4 N3 H31 H32 H33 CONECT HN3 1 N3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET NML 12 HETNAM NML N-METHYLACETAMIDE FORMUL NML C3 H7 N1 O1 RESIDUE NMM 29 CONECT CAA 4 NH2 HAA1 HAA2 HAA3 CONECT NH2 3 CAA CZ HH2 CONECT CZ 3 NH2 NH1 NE CONECT NH1 2 CZ HH1 CONECT NE 3 CZ CD HE CONECT CD 4 NE CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HH2 1 NH2 CONECT HH1 1 NH1 CONECT HE 1 NE CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N END HET NMM 29 HETSYN NMM L-NMMA HETNAM NMM (2S)-2-amino-5-[(N-methylcarbamimidoyl)amino]pentanoic HETNAM 2 NMM acid FORMUL NMM C7 H16 N4 O2 RESIDUE NMN 38 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5R CONECT O1P 2 P H1PO CONECT O2P 2 P H2PO CONECT O5R 2 P C5R CONECT C5R 4 O5R C4R H5R1 H5R2 CONECT C4R 4 C5R O4R C3R H4RC CONECT O4R 2 C4R C1R CONECT C3R 4 C4R O3R C2R H3RC CONECT O3R 2 C3R H3RO CONECT C2R 4 C3R O2R C1R H2RC CONECT O2R 2 C2R H2RO CONECT C1R 4 O4R C2R N1 H1RC CONECT N1 3 C1R C2 C6 CONECT C2 3 N1 C3 HC2 CONECT C3 3 C2 C7 C4 CONECT C7 3 C3 O7 N7 CONECT O7 1 C7 CONECT N7 3 C7 HN71 HN72 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 N1 C5 HC6 CONECT H1PO 1 O1P CONECT H2PO 1 O2P CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H4RC 1 C4R CONECT H3RC 1 C3R CONECT H3RO 1 O3R CONECT H2RC 1 C2R CONECT H2RO 1 O2R CONECT H1RC 1 C1R CONECT HC2 1 C2 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 END HET NMN 38 HETSYN NMN NICOTINAMIDE MONONUCLEOTIDE HETNAM NMN BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE FORMUL NMN C11 H16 N2 O8 P1 1+ RESIDUE NMO 2 CONECT N 1 O CONECT O 1 N END HET NMO 2 HETNAM NMO NITROGEN MONOXIDE FORMUL NMO N1 O1 RESIDUE NMP 59 CONECT S27 2 C26 H27 CONECT C26 4 S27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 N23 H241 H242 CONECT N23 3 C24 C20 H23 CONECT C20 3 N23 O21 C19 CONECT O21 1 C20 CONECT C19 4 C20 C22 N18 H19 CONECT C22 4 C19 H221 H222 H223 CONECT N18 3 C19 C16 H18 CONECT C16 3 N18 O17 C15 CONECT O17 1 C16 CONECT C15 4 C16 N14 H151 H152 CONECT N14 3 C15 C6 H14 CONECT C6 3 N14 O7 C5 CONECT O7 1 C6 CONECT C5 4 C6 N4 C8 H5 CONECT N4 3 C5 C2 H4 CONECT C2 3 N4 N3 N1 CONECT N3 3 C2 H31 H32 CONECT N1 2 C2 H1 CONECT C8 4 C5 C9 C13 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C8 C12 H131 H132 CONECT H27 1 S27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 N23 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H18 1 N18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 N14 CONECT H5 1 C5 CONECT H4 1 N4 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET NMP 59 HETNAM NMP 2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO HETNAM 2 NMP ]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE FORMUL NMP C17 H32 N6 O3 S1 RESIDUE NMQ 39 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 CA3 CONECT CA2 4 NA3 CA1 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 N2 CONECT N2 3 C2 O2A O2B CONECT O2A 1 N2 CONECT O2B 1 N2 CONECT CA3 4 NA3 HA31 HA32 HA33 CONECT HOB2 1 OB2 CONECT HOA2 1 OA1 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 END HET NMQ 39 HETNAM NMQ N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM HETNAM 2 NMQ TRIFLUORIDE FORMUL NMQ C9 H13 Be1 F3 N2 O9 P2 1- RESIDUE NMS 47 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' O6' H2' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT O6' 2 C2' C7' CONECT C7' 4 O6' C8' H7'1 H7'2 CONECT C8' 3 C7' O8' N9' CONECT O8' 1 C8' CONECT N9' 3 C8' C10 H9' CONECT C10 4 N9' H101 H102 H103 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H9' 1 N9' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HOP3 1 OP3 END HET NMS 47 HETNAM NMS 1-(O2-(2-METHYLAMINO-2-OXO-ETHYL)-O5-HYDROXYPHOSPHINYL- HETNAM 2 NMS BETA-D-RIBOFURANOSYL)THYMINE FORMUL NMS C13 H20 N3 O10 P1 RESIDUE NMT 46 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' O6' H2' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT O6' 2 C2' C7' CONECT C7' 4 O6' N8' O7' H7' CONECT N8' 3 C7' C9' H8' CONECT C9' 4 N8' H9'1 H9'2 H9'3 CONECT O7' 2 C7' H1 CONECT OP1 1 P CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H7' 1 C7' CONECT H8' 1 N8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H1 1 O7' END HET NMT 46 HETNAM NMT 1-(O2-(METHYLCARBAMOYL)-O5-HYDROXYPHOSPHINYL-BETA-D-RIB HETNAM 2 NMT OFURANOSYL)THYMINE FORMUL NMT C12 H20 N3 O10 P1 RESIDUE NMU 11 CONECT C1 3 O2 N3 N4 CONECT O2 1 C1 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C1 C5 HN4 CONECT C5 4 N4 H51 H52 H53 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET NMU 11 HETNAM NMU N-METHYLUREA FORMUL NMU C2 H6 N2 O1 RESIDUE NMX 88 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H61A H62A CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1B CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 1 P3B CONECT O8A 2 P3B HOA8 CONECT O9A 2 P3B HOA9 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H121 H122 CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H10 CONECT OAP 2 CAP HO1 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P C1I H21 H22 CONECT C1I 4 C2P N1I HI11 HI12 CONECT N1I 3 C1I O1I O2I CONECT O1I 1 N1I CONECT O2I 1 N1I CONECT H2A 1 C2A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H8A 1 C8A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H3B 1 C3B CONECT HOA8 1 O8A CONECT HOA9 1 O9A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT HOA5 1 O5A CONECT H121 1 CCP CONECT H122 1 CCP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 CAP CONECT HO1 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT HI11 1 C1I CONECT HI12 1 C1I END HET NMX 88 HETNAM NMX NITROMETHYLDETHIA COENZYME A FORMUL NMX C22 H37 N8 O18 P3 RESIDUE NMY 88 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C10 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 N6 H61 H62 CONECT C7 4 N7 C12 C8 H7 CONECT N7 3 C7 H71 H72 CONECT C12 4 C7 C11 O12 H12 CONECT C11 4 C12 O11 C10 H11 CONECT O11 2 C11 C13 CONECT C10 4 O1 C11 C9 H10 CONECT C9 4 C10 N9 C8 H9 CONECT N9 3 C9 H91 H92 CONECT C8 4 C7 C9 H81 H82 CONECT C13 4 O11 C14 O16 H13 CONECT C14 4 C13 C15 O14 H14 CONECT C15 4 C14 C16 O18 H15 CONECT C16 4 C15 O16 C17 H16 CONECT O16 2 C13 C16 CONECT C17 4 C16 O17 H171 H172 CONECT C21 4 C20 C22 O21 H21 CONECT C20 4 C21 C19 O20 H20 CONECT C19 4 C20 C18 N23 H19 CONECT C18 4 C19 O18 O22 H18 CONECT O18 2 C15 C18 CONECT C22 4 C21 O22 C23 H22 CONECT O22 2 C18 C22 CONECT C23 4 C22 N19 H231 H232 CONECT N6 3 C6 HN61 HN62 CONECT O14 2 C14 HO41 CONECT O20 2 C20 HO22 CONECT O21 2 C21 HO21 CONECT O17 2 C17 H17 CONECT O12 2 C12 HO12 CONECT N19 3 C23 H191 H192 CONECT N23 3 C19 HN31 HN32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H91 1 N9 CONECT H92 1 N9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HO41 1 O14 CONECT HO22 1 O20 CONECT HO21 1 O21 CONECT H17 1 O17 CONECT HO12 1 O12 CONECT H191 1 N19 CONECT H192 1 N19 CONECT HN31 1 N23 CONECT HN32 1 N23 END HET NMY 88 HETSYN NMY MYCIFRADIN; NEOMAS; PIMAVECORT; VONAMYCIN HETNAM NMY NEOMYCIN FORMUL NMY C23 H46 N6 O13 RESIDUE NMZ 101 CONECT C4 4 C5 C3 F99 H1 CONECT C5 4 C4 C6 O5 H2 CONECT C6 4 C5 N6 H3 H4 CONECT C3 4 C4 C2 O23 H5 CONECT C2 4 C3 C1 N2 H6 CONECT C1 4 C2 O1 O5 H7 CONECT O1 2 C1 C10 CONECT O2 1 C26 CONECT C10 4 O1 C11 C9 H8 CONECT C11 4 C10 C12 O11 H9 CONECT C12 4 C11 C7 O12 H10 CONECT C13 4 C14 O11 O16 H11 CONECT C14 4 C13 C15 O14 H12 CONECT C15 4 C14 C16 O18 H13 CONECT C16 4 C15 C17 O16 H14 CONECT C17 4 C16 O17 H15 H16 CONECT C18 4 C19 O18 O22 H17 CONECT C19 4 C18 C20 N23 H18 CONECT C20 4 C19 C21 O25 H19 CONECT C21 4 C20 C22 O24 H20 CONECT C22 4 C21 C23 O22 H21 CONECT C23 4 C22 N19 H22 H23 CONECT C24 4 C27 C28 H24 H25 CONECT C26 3 O2 C28 N7 CONECT C27 4 C24 N3 H26 H27 CONECT C28 4 C24 C26 O19 H28 CONECT C7 4 C12 C8 N7 H29 CONECT C8 4 C7 C9 H30 H31 CONECT C9 4 C10 C8 N9 H32 CONECT F99 1 C4 CONECT N19 3 C23 H33 H34 CONECT N2 3 C2 H36 H37 CONECT N23 3 C19 H39 H40 CONECT N3 3 C27 H42 H43 CONECT N6 3 C6 H45 H46 CONECT N7 3 C26 C7 H48 CONECT N9 3 C9 H49 H50 CONECT O11 2 C11 C13 CONECT O12 2 C12 H52 CONECT O14 2 C14 H53 CONECT O16 2 C13 C16 CONECT O17 2 C17 H54 CONECT O18 2 C15 C18 CONECT O19 2 C28 H55 CONECT O22 2 C18 C22 CONECT O23 2 C3 H56 CONECT O24 2 C21 H57 CONECT O25 2 C20 H58 CONECT O5 2 C5 C1 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C3 CONECT H6 1 C2 CONECT H7 1 C1 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C24 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C7 CONECT H30 1 C8 CONECT H31 1 C8 CONECT H32 1 C9 CONECT H33 1 N19 CONECT H34 1 N19 CONECT H36 1 N2 CONECT H37 1 N2 CONECT H39 1 N23 CONECT H40 1 N23 CONECT H42 1 N3 CONECT H43 1 N3 CONECT H45 1 N6 CONECT H46 1 N6 CONECT H48 1 N7 CONECT H49 1 N9 CONECT H50 1 N9 CONECT H52 1 O12 CONECT H53 1 O14 CONECT H54 1 O17 CONECT H55 1 O19 CONECT H56 1 O23 CONECT H57 1 O24 CONECT H58 1 O25 END HET NMZ 101 HETSYN NMZ 1-N-[(S)-4-Amino-2-hydroxybutanoyl]-4'-deoxy-4'-fluoro- HETSYN 2 NMZ 4'-epineomycin HETNAM NMZ (2S)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-3-{[3-O-(2,6-d HETNAM 2 NMZ iamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofura HETNAM 3 NMZ nosyl]oxy}-4-[(2,6-diamino-2,4,6-trideoxy-4-fluoro-alph HETNAM 4 NMZ a-D-galactopyranosyl)oxy]-2-hydroxycyclohexyl}-2-hydrox HETNAM 5 NMZ ybutanamide FORMUL NMZ C27 H52 F1 N7 O14 RESIDUE NN1 56 CONECT C4 3 C6 C7 O3 CONECT C5 4 S1 H51 H52 H53 CONECT C6 3 C4 C9 CL1 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C10 H8 CONECT C10 3 C8 C9 F1 CONECT C15 4 C20 N4 C16 H15 CONECT C17 4 C16 C18 H171 H172 CONECT C20 4 C15 C21 C19 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C24 C23 S1 CONECT C24 4 C22 C16 H241 H242 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 O3 C14 CONECT C3 4 C2 H31 H32 H33 CONECT O3 2 C4 C2 CONECT C14 3 C2 O1 N4 CONECT O1 1 C14 CONECT N4 3 C15 C14 HN4 CONECT C16 4 C15 C17 C24 H16 CONECT C18 4 C17 C19 C23 H18 CONECT C19 4 C20 C18 H191 H192 CONECT C23 4 C22 C18 H231 H232 CONECT S1 4 C5 C22 O2 O4 CONECT O2 1 S1 CONECT O4 1 S1 CONECT C9 3 C6 C10 H9 CONECT CL1 1 C6 CONECT F1 1 C10 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H9 1 C9 END HET NN1 56 HETNAM NN1 2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7 HETNAM 2 NN1 S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE FORMUL NN1 C21 H27 Cl1 F1 N1 O4 S1 RESIDUE NN2 48 CONECT C4 3 C5 C9 S10 CONECT C5 3 C4 C6 N3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT N3 2 C5 C2 CONECT F21 1 C15 CONECT C15 3 F21 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C22 C18 CONECT C22 3 C19 O23 C1 CONECT O23 2 C22 HO23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 N14 CONECT N14 3 C18 C24 C27 CONECT C24 4 N14 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C30 C29 H26 CONECT C30 4 C26 C29 H301 H302 CONECT C29 4 C26 C30 H291 H292 CONECT C27 3 N14 O28 C1 CONECT O28 1 C27 CONECT C1 3 C22 C27 C2 CONECT C2 3 N3 C1 N11 CONECT N11 3 C2 S10 HN11 CONECT S10 4 C4 N11 O13 O12 CONECT O13 1 S10 CONECT O12 1 S10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H20 1 C20 CONECT HO23 1 O23 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN11 1 N11 END HET NN2 48 HETNAM NN2 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHI HETNAM 2 NN2 ADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE FORMUL NN2 C21 H18 F1 N3 O4 S1 RESIDUE NN3 54 CONECT C4 4 C5 C7 C3 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT C11 3 C10 C12 N14 CONECT C7 4 C4 H71 H72 H73 CONECT C8 3 O27 C1 N14 CONECT C10 3 C11 C15 S9 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 S9 C16 CONECT C3 4 C4 C2 H31 H32 CONECT O27 1 C8 CONECT C1 4 C6 C8 C2 H1 CONECT C2 4 C3 C1 H21A H22A CONECT N14 3 C11 C8 C22 CONECT C22 4 N14 C24 C23 H22 CONECT C24 4 C22 H241 H242 H243 CONECT C23 4 C22 H231 H232 H233 CONECT C15 3 C10 O26 O25 CONECT O26 1 C15 CONECT O25 2 C15 HO25 CONECT S9 2 C10 C13 CONECT C16 3 C13 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H12 1 C12 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO25 1 O25 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET NN3 54 HETNAM NN3 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}- HETNAM 2 NN3 5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID FORMUL NN3 C22 H27 N1 O3 S1 RESIDUE NN4 58 CONECT C4 4 C5 C3 H41 H42 CONECT C5 4 C4 C6 C9 H5 CONECT C6 4 C5 C1 H61 H62 CONECT C7 4 C10 C1 H71 H72 CONECT C8 4 C10 C3 H81 H82 CONECT C10 4 C7 C8 C9 H10 CONECT C15 3 O17 N11 C16 CONECT C20 4 C16 H201 H202 H203 CONECT C21 3 C22 C26 O18 CONECT C22 3 C21 C23 H22 CONECT C24 3 C25 O27 C23 CONECT C26 3 C21 C25 H26 CONECT C28 4 O27 H281 H282 H283 CONECT O17 1 C15 CONECT N11 3 C15 C9 HN11 CONECT C9 4 C5 C10 N11 H9 CONECT C3 4 C4 C8 C2 H3 CONECT C2 4 C3 C1 H21 H22A CONECT C1 4 C6 C7 C2 C12 CONECT C12 3 C1 O14 N13 CONECT O14 1 C12 CONECT N13 3 C12 H131 H132 CONECT C16 4 C15 C20 C19 O18 CONECT C19 4 C16 H191 H192 H193 CONECT O18 2 C21 C16 CONECT C25 3 C24 C26 H25 CONECT O27 2 C24 C28 CONECT C23 3 C22 C24 H23 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN11 1 N11 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H25 1 C25 CONECT H23 1 C23 END HET NN4 58 HETNAM NN4 (1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPA HETNAM 2 NN4 NOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE FORMUL NN4 C22 H30 N2 O4 RESIDUE NN7 60 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C4 N22 H2 CONECT C4 4 C2 N5 H41C H42C CONECT N5 3 C4 C6 H5 CONECT C6 3 N5 C7 C14 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 C14 CONECT N11 3 C10 N12 C15 CONECT N12 2 N11 C13 CONECT C13 3 N12 C14 H13 CONECT C14 3 C6 C10 C13 CONECT C15 3 N11 C16 C21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 F19 C20 CONECT F19 1 C18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C15 C20 H21 CONECT N22 3 C2 S23 H22 CONECT S23 4 N22 O24 O25 C26 CONECT O24 1 S23 CONECT O25 1 S23 CONECT C26 3 S23 C27 C33 CONECT C27 3 C26 C28 C29 CONECT C28 4 C27 H281 H282 H283 CONECT C29 3 C27 C30 H29 CONECT C30 3 C29 C31 C32 CONECT C31 4 C30 H311 H312 H313 CONECT C32 3 C30 C33 H32 CONECT C33 3 C26 C32 C34 CONECT C34 4 C33 H341 H342 H343 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H22 1 N22 CONECT H5 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET NN7 60 HETNAM NN7 N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan HETNAM 2 NN7 -2-yl]-2,4,6-trimethyl-benzenesulfonamide FORMUL NN7 C25 H27 F1 N4 O2 S1 RESIDUE NNA 112 CONECT C1 3 O2 N3 N18 CONECT O2 1 C1 CONECT N3 3 C1 C4 HN3 CONECT C4 4 N3 C5 C6 C10 CONECT C5 4 C4 C7 H5 H5A CONECT C6 4 C4 C8 H6 H6A CONECT C7 4 C5 C9 H7 H7A CONECT C8 4 C6 C9 H8 H8A CONECT C9 4 C7 C8 H9 H9A CONECT C10 4 C4 S11 H10 H10A CONECT S11 4 C10 O12 O13 C14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT C14 4 S11 C15 C16 C17 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT C17 4 C14 H17 H17A H17B CONECT N18 3 C1 C19 HN18 CONECT C19 4 N18 C20 C24 H19 CONECT C20 4 C19 C21 C22 C23 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 H22 H22A H22B CONECT C23 4 C20 H23 H23A H23B CONECT C24 3 C19 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 C28 CONECT C27 4 N26 C30 H27 H27A CONECT C28 4 N26 C29 C34 H28 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C27 C29 C31 H30 CONECT C31 4 C29 C30 C32 C33 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT C34 3 C28 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 C43 H37 CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 H41 H41A H41B CONECT O42 2 C43 HO42 CONECT C43 4 C37 O42 C49 H43 CONECT O44 1 C49 CONECT N45 3 C46 C49 HN45 CONECT C46 4 N45 C47 C48 H46 CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C46 C47 H48 H48A CONECT C49 3 C43 O44 N45 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT HO42 1 O42 CONECT H43 1 C43 CONECT HN45 1 N45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 END HET NNA 112 HETSYN NNA Narlaprevir HETNAM NNA (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohe HETNAM 2 NNA xyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyc HETNAM 3 NNA lopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethy HETNAM 4 NNA l-3-azabicyclo[3.1.0]hexane-2-carboxamide FORMUL NNA C36 H63 N5 O7 S1 RESIDUE NNB 37 CONECT C13 3 C14 C12 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 BR2 C16 CONECT BR2 1 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 N2 CONECT N2 3 C12 C11 H2 CONECT C11 3 N2 S1 O3 CONECT S1 1 C11 CONECT O3 2 C11 C10 CONECT C10 4 O3 C9 H101 H102 CONECT C9 4 C10 N1 H9C1 H9C2 CONECT N1 3 C9 C8 C7 CONECT C8 3 N1 O2 C2 CONECT O2 1 C8 CONECT C2 3 C8 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 3 N1 C1 O1 CONECT O1 1 C7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET NNB 37 HETNAM NNB O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4- HETNAM 2 NNB bromophenyl)thiocarbamate FORMUL NNB C17 H13 Br1 N2 O3 S1 RESIDUE NNC 37 CONECT C13 3 C14 C12 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 N2 CONECT N2 3 C12 C11 H2 CONECT C11 3 N2 S1 O3 CONECT S1 1 C11 CONECT O3 2 C11 C10 CONECT C10 4 O3 C9 H101 H102 CONECT C9 4 C10 N1 H9C1 H9C2 CONECT N1 3 C9 C7 C8 CONECT C7 3 N1 O1 C1 CONECT O1 1 C7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C8 CONECT C8 3 N1 C2 O2 CONECT O2 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET NNC 37 HETNAM NNC O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4- HETNAM 2 NNC chlorophenyl)thiocarbamate FORMUL NNC C17 H13 Cl1 N2 O3 S1 RESIDUE NND 51 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H6C1 H6C2 CONECT C5 4 C6 C4 N1 H5 CONECT C4 4 C5 O4 C31 H4 CONECT O4 2 C4 HA CONECT O3 2 C31 H3 CONECT C2 4 O2 C1 C31 H2 CONECT O2 2 C2 HB CONECT N1 3 C5 C8 C1 CONECT C8 4 N1 C7 H8C1 H8C2 CONECT C7 4 C8 C9 H7C1 H7C2 CONECT C1 4 C2 N1 H1C1 H1C2 CONECT C9 4 C7 C10 H9C1 H9C2 CONECT C10 4 C9 C14 H101 H102 CONECT C14 4 C10 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C16 4 C11 H161 H162 H163 CONECT C11 4 C12 C16 H111 H112 CONECT C31 4 C4 O3 C2 H31 CONECT H6 1 O6 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H31 1 C31 CONECT H3 1 O3 CONECT H2 1 C2 CONECT HB 1 O2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET NND 51 HETSYN NND N-NONYL-DEOXYNOJIRIMYCIN HETNAM NND (2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5 HETNAM 2 NND -TRIOL FORMUL NND C15 H31 N1 O4 RESIDUE NNF 38 CONECT CAA 4 CAO HAA HAAA HAAB CONECT OAB 1 CAS CONECT FAC 1 CAP CONECT CAD 3 CAF CAP HAD CONECT CAE 3 CAG CAP HAE CONECT CAF 3 CAD CAQ HAF CONECT CAG 3 CAE CAQ HAG CONECT CAH 3 CAO CAS HAH CONECT CAI 4 CAK NAT HAI HAIA CONECT CAJ 4 CAL NAT HAJ HAJA CONECT CAK 4 CAI NAU HAK HAKA CONECT CAL 4 CAJ NAU HAL HALA CONECT NAM 2 CAO CAR CONECT NAN 3 CAR CAS HNAN CONECT CAO 3 CAA CAH NAM CONECT CAP 3 FAC CAD CAE CONECT CAQ 3 CAF CAG NAT CONECT CAR 3 NAM NAN NAU CONECT CAS 3 OAB CAH NAN CONECT NAT 3 CAI CAJ CAQ CONECT NAU 3 CAK CAL CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAN 1 NAN END HET NNF 38 HETNAM NNF 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin- HETNAM 2 NNF 4(3H)-one FORMUL NNF C15 H17 F1 N4 O1 RESIDUE NNG 37 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT P7 4 C8 N2 O71 O72 CONECT C8 4 P7 H81 H82 H83 CONECT N2 3 C2 P7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT O71 1 P7 CONECT O72 2 P7 HO72 CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO72 1 O72 CONECT HO2P 1 O2P CONECT HO3P 1 O3P END HET NNG 37 HETSYN NNG N-ACETYLPHOSPHONOAMIDATE-D-GLUCOSAMINE-6-PHOSPHATE HETNAM NNG 2-DEOXY-2-{[(S)-HYDROXY(METHYL)PHOSPHORYL]AMINO}-6-O-PH HETNAM 2 NNG OSPHONO-ALPHA-D-GLUCOPYRANOSE FORMUL NNG C7 H17 N1 O10 P2 RESIDUE NNH 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB ND HG2 HG3 CONECT ND 3 CG CE HD CONECT CE 3 ND NH1 NH2 CONECT NH1 3 CE OH1 HH1 CONECT NH2 2 CE HH2 CONECT OH1 2 NH1 HO1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD 1 ND CONECT HH1 1 NH1 CONECT HH2 1 NH2 CONECT HO1 1 OH1 CONECT HXT 1 OXT END HET NNH 24 HETNAM NNH NOR-N-OMEGA-HYDROXY-L-ARGININE FORMUL NNH C5 H12 N4 O3 RESIDUE NNI 37 CONECT C13 3 C14 C12 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 I15 C16 CONECT I15 1 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 N2 CONECT N2 3 C12 C11 H2 CONECT C11 3 N2 S1 O3 CONECT S1 1 C11 CONECT O3 2 C11 C10 CONECT C10 4 O3 C9 H101 H102 CONECT C9 4 C10 N1 H9C1 H9C2 CONECT N1 3 C9 C8 C7 CONECT C8 3 N1 O2 C2 CONECT O2 1 C8 CONECT C2 3 C8 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 3 N1 C1 O1 CONECT O1 1 C7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET NNI 37 HETNAM NNI O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4- HETNAM 2 NNI iodophenyl)thiocarbamate FORMUL NNI C17 H13 I1 N2 O3 S1 RESIDUE NNJ 20 CONECT C12 4 C13 N26 H12 H12A CONECT C13 3 C12 C17 C21 CONECT C17 3 C13 N27 H17 CONECT C18 4 N27 H18 H18A H18B CONECT C19 3 C20 N27 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 H21 CONECT N26 3 C12 HN26 HN2A CONECT N27 3 C17 C18 C19 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN26 1 N26 CONECT HN2A 1 N26 END HET NNJ 20 HETNAM NNJ 3-(aminomethyl)-1-methylpyridinium FORMUL NNJ C7 H11 N2 1+ RESIDUE NNK 20 CONECT N16 3 C17 HN16 HN1A CONECT C17 4 N16 C18 H17 H17A CONECT C18 3 C17 C22 C27 CONECT C22 3 C18 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 3 C23 C25 C26 CONECT C25 4 N24 H25 H25A H25B CONECT C26 3 N24 C27 H26 CONECT C27 3 C18 C26 H27 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET NNK 20 HETNAM NNK 4-(aminomethyl)-1-methylpyridinium FORMUL NNK C7 H11 N2 1+ RESIDUE NNL 34 CONECT CAA 4 CAP HAA HAAA HAAB CONECT CL 1 CAO CONECT CAC 3 CAE CAO HAC CONECT CAD 3 CAF CAO HAD CONECT CAE 3 CAC CAQ HAE CONECT CAF 3 CAD CAQ HAF CONECT CAG 3 NAK NAT HAG CONECT CAH 3 CAP CAR HAH CONECT CAI 4 CAJ NAN HAI HAIA CONECT CAJ 4 CAI CAQ HAJ HAJA CONECT NAK 2 CAG NAL CONECT NAL 2 NAK CAS CONECT NAM 2 CAP NAT CONECT NAN 3 CAI CAR HNAN CONECT CAO 3 CL CAC CAD CONECT CAP 3 CAA CAH NAM CONECT CAQ 3 CAE CAF CAJ CONECT CAR 3 CAH NAN CAS CONECT CAS 3 NAL CAR NAT CONECT NAT 3 CAG NAM CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HNAN 1 NAN END HET NNL 34 HETNAM NNL N-[2-(4-chlorophenyl)ethyl]-6-methyl[1,2,4]triazolo[4,3 HETNAM 2 NNL -b]pyridazin-8-amine FORMUL NNL C14 H14 Cl1 N5 RESIDUE NNN 52 CONECT O1 2 C15 HO1 CONECT C15 4 O1 C12 H15 H15A CONECT C12 4 C15 C13 N2 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT N2 3 C12 C2 HN2 CONECT C2 3 N2 N1 N3 CONECT N1 2 C2 C6 CONECT C6 3 N1 N5 N6 CONECT N5 3 C6 N7 C4 CONECT N7 2 N5 C8 CONECT C8 3 N7 C9' H8 CONECT C9' 3 C8 C9 C4 CONECT C9 4 C9' C10 C11 H9 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT C4 3 N5 C9' N3 CONECT N3 2 C2 C4 CONECT N6 3 C6 CA' HN6 CONECT CA' 4 N6 C1' HA' HA'A CONECT C1' 3 CA' C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN6 1 N6 CONECT HA' 1 CA' CONECT HA'A 1 CA' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' END HET NNN 52 HETNAM NNN (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5- HETNAM 2 NNN a][1,3,5]triazin-2-yl]amino}butan-1-ol FORMUL NNN C19 H26 N6 O1 RESIDUE NNO 16 CONECT N1 3 C2 C6 O3 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 O4 CONECT C7 3 C3 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT O4 2 C6 HO4 CONECT O3 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET NNO 16 HETNAM NNO 6-HYDROXYISONICOTINIC ACID N-OXIDE FORMUL NNO C6 H5 N1 O4 RESIDUE NNQ 45 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 4 CAA CAI H4 H5 CONECT CAI 4 CAH CAJ H6 H7 CONECT CAJ 4 CAI CAK H8 H9 CONECT CAK 4 CAJ CAL H10 H11 CONECT CAL 4 CAK CAM H12 H13 CONECT CAM 4 CAL CAN H14 H15 CONECT CAN 4 CAM CAO H16 H17 CONECT CAO 4 CAN CAQ H18 H19 CONECT CAQ 3 CAO CAG NAP CONECT CAG 3 CAQ CAR H20 CONECT CAR 3 CAG OAB CAT CONECT OAB 1 CAR CONECT CAT 3 CAR CAF CAS CONECT CAF 3 CAT CAD H21 CONECT CAD 3 CAF CAC H22 CONECT CAC 3 CAD CAE H23 CONECT CAE 3 CAC CAS H24 CONECT CAS 3 CAT CAE NAP CONECT NAP 3 CAQ CAS H25 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAJ CONECT H9 1 CAJ CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 CAG CONECT H21 1 CAF CONECT H22 1 CAD CONECT H23 1 CAC CONECT H24 1 CAE CONECT H25 1 NAP END HET NNQ 45 HETNAM NNQ 2-nonylquinolin-4(1H)-one FORMUL NNQ C18 H25 N1 O1 RESIDUE NNR 33 CONECT O2R 2 C2R HO2R CONECT C2R 4 O2R C3R C1R H2R CONECT C3R 4 C2R O3R C4R H3R CONECT O3R 2 C3R HO3R CONECT C4R 4 C3R C5R O4R H4R CONECT C5R 4 C4R O5R H5R1 H5R2 CONECT O5R 2 C5R HO5R CONECT O4R 2 C4R C1R CONECT C1R 4 C2R O4R N1 H1R CONECT N1 3 C1R C2 C6 CONECT C2 3 N1 C3 H2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 C7 CONECT C7 3 C3 O7 N7 CONECT O7 1 C7 CONECT N7 3 C7 HN71 HN72 CONECT HO2R 1 O2R CONECT H2R 1 C2R CONECT H3R 1 C3R CONECT HO3R 1 O3R CONECT H4R 1 C4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HO5R 1 O5R CONECT H1R 1 C1R CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET NNR 33 HETSYN NNR 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium HETNAM NNR Nicotinamide riboside FORMUL NNR C11 H15 N2 O5 1+ RESIDUE NNS 20 CONECT C 4 C7 H11 H12 H13 CONECT C1 3 C2 C6 N CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O C5 CONECT O 2 C4 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N 3 C1 C7 H1 CONECT C7 3 C N O1 CONECT O1 1 C7 CONECT H11 1 C CONECT H12 1 C CONECT H13 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 O CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 N END HET NNS 20 HETSYN NNS PARACETAMOL HETNAM NNS 4-ACETYL-AMINOPHENOL FORMUL NNS C8 H9 N1 O2 RESIDUE NNT 20 CONECT C12 4 C13 N24 H12 H12A CONECT C13 3 C12 C17 C21 CONECT C17 3 C13 N25 H17 CONECT C18 4 N25 H18 H18A H18B CONECT C19 3 C20 N25 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 CL28 CONECT N24 3 C12 HN24 HN2A CONECT N25 3 C17 C18 C19 CONECT CL28 1 C21 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN24 1 N24 CONECT HN2A 1 N24 END HET NNT 20 HETNAM NNT 3-(aminomethyl)-4-chloro-1-methylpyridinium FORMUL NNT C7 H10 Cl1 N2 1+ RESIDUE NNU 16 CONECT N16 3 C17 HN16 HN1A CONECT C17 4 N16 C18 H17 H17A CONECT C18 3 C17 C22 C26 CONECT C22 3 C18 N23 H22 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C18 C25 CL27 CONECT CL27 1 C26 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 END HET NNU 16 HETNAM NNU 1-(4-chloropyridin-3-yl)methanamine FORMUL NNU C6 H7 Cl1 N2 RESIDUE NNV 34 CONECT C01 3 C02 C16 H011 CONECT C02 4 C01 C03 H022 H021 CONECT C03 4 C02 C04 C18 H031 CONECT C04 3 C03 N05 C15 CONECT N05 2 C04 C06 CONECT C06 3 N05 C07 C10 CONECT C07 3 C06 C08 H071 CONECT C08 3 C07 C09 H081 CONECT C09 4 C08 C11 H092 H091 CONECT C10 4 C06 C11 N17 H101 CONECT C11 4 C09 C10 C12 H111 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 H1 CONECT C15 3 C04 C16 N17 CONECT C16 3 C01 C15 H161 CONECT N17 3 C10 C15 H171 CONECT C18 3 C03 O19 O20 CONECT O19 2 C18 H2 CONECT O20 1 C18 CONECT H011 1 C01 CONECT H022 1 C02 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H092 1 C09 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H1 1 O14 CONECT H161 1 C16 CONECT H171 1 N17 CONECT H2 1 O19 END HET NNV 34 HETNAM NNV (1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarbo HETNAM 2 NNV xylic acid FORMUL NNV C14 H14 N2 O4 RESIDUE NNW 16 CONECT C15 4 C16 N23 H15 H15A CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N24 H18 CONECT C19 3 C20 N24 H19 CONECT C20 3 C16 C19 H20 CONECT N23 3 C15 HN23 HN2A CONECT N24 2 C18 C19 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT HN2A 1 N23 END HET NNW 16 HETNAM NNW 1-(pyridin-4-yl)methanamine FORMUL NNW C6 H8 N2 RESIDUE NNX 20 CONECT CL2 1 C23 CONECT N18 3 C19 HN18 HN1A CONECT C19 4 N18 C20 H19 H19A CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 C25 C27 CONECT C22 3 C20 C23 H22 CONECT C23 3 CL2 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 N21 C24 H25 CONECT C27 4 N21 H27 H27A H27B CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET NNX 20 HETNAM NNX 2-(aminomethyl)-4-chloro-1-methylpyridinium FORMUL NNX C7 H10 Cl1 N2 1+ RESIDUE NNY 16 CONECT C12 4 C13 N23 H12 H12A CONECT C13 3 C12 C20 N24 CONECT C17 3 C18 N24 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 CL27 CONECT C20 3 C13 C19 H20 CONECT N23 3 C12 HN23 HN2A CONECT N24 2 C13 C17 CONECT CL27 1 C19 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT HN2A 1 N23 END HET NNY 16 HETNAM NNY 1-(4-chloropyridin-2-yl)methanamine FORMUL NNY C6 H7 Cl1 N2 RESIDUE NNZ 20 CONECT N16 3 C17 HN16 HN1A CONECT C17 4 N16 C18 H17 H17A CONECT C18 3 C17 C22 N26 CONECT C22 3 C18 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N26 H25 CONECT N26 3 C18 C25 C27 CONECT C27 4 N26 H27 H27A H27B CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET NNZ 20 HETNAM NNZ 2-(aminomethyl)-1-methylpyridinium FORMUL NNZ C7 H11 N2 1+ RESIDUE NO 2 CONECT N 1 O CONECT O 1 N END HET NO 2 HETSYN NO Nitrogen monoxide HETNAM NO NITRIC OXIDE FORMUL NO N1 O1 RESIDUE NO1 26 CONECT C 3 O OXT CD1 CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CG HB1C HB2C HB3C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 C CG NE1 CONECT NE1 3 CD1 CE2 HE1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 NE1 CD2 CZ2 CONECT CE3 3 CD2 CZ3 CF CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CF 4 CE3 OH HF1C HF2C CONECT OH 2 CF HH CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HF1C 1 CF CONECT HF2C 1 CF CONECT HH2 1 CH2 CONECT HH 1 OH CONECT HXT 1 OXT END HET NO1 26 HETNAM NO1 4-(hydroxymethyl)-3-methyl-1H-indole-2-carboxylic acid FORMUL NO1 C11 H11 N1 O3 RESIDUE NO2 3 CONECT N 2 O1 O2 CONECT O1 1 N CONECT O2 1 N END HET NO2 3 HETNAM NO2 NITRITE ION FORMUL NO2 N1 O2 1- RESIDUE NO3 4 CONECT N 3 O1 O2 O3 CONECT O1 1 N CONECT O2 1 N CONECT O3 1 N END HET NO3 4 HETNAM NO3 NITRATE ION FORMUL NO3 N1 O3 1- RESIDUE NOA 25 CONECT C 3 CA O OXT CONECT CA 4 C O1 HA1 HA2 CONECT C1 3 C2 C1A O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C1A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C1A H8 CONECT C1A 3 C1 C4A C8 CONECT O 1 C CONECT OXT 2 C HXT CONECT O1 2 CA C1 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HXT 1 OXT END HET NOA 25 HETNAM NOA NAPHTHYLOXYACETIC ACID FORMUL NOA C12 H10 O3 RESIDUE NOB 11 CONECT B1 3 OB1 OB2 OB3 CONECT B2 3 OB2 OB4 OB5 CONECT OB1 2 B1 HOB1 CONECT OB2 2 B1 B2 CONECT OB3 2 B1 HOB3 CONECT OB4 2 B2 HOB4 CONECT OB5 2 B2 LI CONECT LI 1 OB5 CONECT HOB1 1 OB1 CONECT HOB3 1 OB3 CONECT HOB4 1 OB4 END HET NOB 11 HETNAM NOB (dihydroxyboranyloxy-hydroxy-boranyl)oxylithium FORMUL NOB B2 H3 Li1 O5 RESIDUE NOC 34 CONECT C6' 4 O6' C4' H6'1 H6'2 CONECT O6' 2 C6' HO6' CONECT C5' 4 C4' C1' H5'1 H5'2 CONECT C4' 4 C6' C5' C3' HC4' CONECT C3' 4 C4' O3' C2' HC3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' HC2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C5' C2' N9 HC1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6' 1 O6' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HC4' 1 C4' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT HC2' 1 C2' CONECT HO2' 1 O2' CONECT HC1' 1 C1' CONECT HC8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC2 1 C2 END HET NOC 34 HETSYN NOC NEPLANOCIN HETNAM NOC 3-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-CYCLOPENTANE-1,2 HETNAM 2 NOC -DIOL FORMUL NOC C11 H15 N5 O3 RESIDUE NOD 75 CONECT C1 3 C2 C20 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C21 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 HO8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 C1' CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 C15 CONECT O12 2 C12 HO12 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 O14 H141 H142 CONECT O14 2 C14 HO14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 O17 C18 CONECT O17 2 C17 HO17 CONECT C18 3 C7 C17 C19 CONECT C19 3 C18 O19 C20 CONECT O19 1 C19 CONECT C20 3 C1 C5 C19 CONECT C21 4 O4 H211 H212 H213 CONECT C1' 4 O10 C2' O5' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' N3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT N3' 3 C3' C53 HN3' CONECT O16 2 C63 H16 CONECT C63 4 O16 C53 H631 H632 CONECT C53 4 N3' C63 H531 H532 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO17 1 O17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HN3' 1 N3' CONECT H16 1 O16 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H531 1 C53 CONECT H532 1 C53 END HET NOD 75 HETNAM NOD N-ETHYLHYDROXY-DOXORUBICIN FORMUL NOD C29 H33 N1 O12 RESIDUE NOE 9 CONECT C1 4 C2 N HC11 HC12 CONECT C2 4 C1 HC21 HC22 HC23 CONECT N 2 C1 O1 CONECT O1 1 N CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC23 1 C2 END HET NOE 9 HETNAM NOE NITROSOETHANE FORMUL NOE C2 H5 N1 O1 RESIDUE NOG 51 CONECT C1 4 C2 C10 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 C14 HC8 CONECT C9 4 C8 C10 C11 HC9 CONECT C10 4 C1 C5 C9 H10C CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14C CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O17 CONECT C18 4 C13 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT C20 2 C17 C21 CONECT C21 2 C20 H21C CONECT O3 1 C3 CONECT O17 2 C17 H17O CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC4 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10C 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14C 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21C 1 C21 CONECT H17O 1 O17 END HET NOG 51 HETSYN NOG NORGESTREL HETNAM NOG 13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN- HETNAM 2 NOG 3-ONE FORMUL NOG C21 H28 O2 RESIDUE NOH 35 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 O4 H1 CONECT O4 2 N4 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 N1 H4 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 C2' O4' H5 CONECT C2' 4 C1' C3' H6 H7 CONECT C3' 4 C2' O3' C4' H8 CONECT O3' 2 C3' H9 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H10 CONECT C5' 4 C4' O5' H11 H12 CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 2 P H13 CONECT OP2 1 P CONECT OP3 2 P H14 CONECT H1 1 N4 CONECT H2 1 O4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 C2' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H13 1 OP1 CONECT H14 1 OP3 END HET NOH 35 HETNAM NOH 2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate) FORMUL NOH C9 H14 N3 O8 P1 RESIDUE NOJ 24 CONECT C1 4 C2 N5 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C1 C5 HN5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET NOJ 24 HETSYN NOJ MORANOLINE HETNAM NOJ 1-DEOXYNOJIRIMYCIN FORMUL NOJ C6 H13 N1 O4 RESIDUE NOK 30 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C7 3 C8 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C2 H2 CONECT C2 4 N2 C1 C3 HA CONECT C1 4 C2 N5 H1C1 H1C2 CONECT N5 3 C1 C5 H5 CONECT C5 4 N5 C6 C4 HB CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HC CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 HD CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 N2 CONECT HA 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3 1 C3 CONECT H5 1 N5 CONECT HB 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HC 1 O4 CONECT HD 1 O3 END HET NOK 30 HETNAM NOK 2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN FORMUL NOK C8 H16 N2 O4 RESIDUE NOL 93 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C13 4 C2 O15 H131 H132 CONECT O15 2 C13 C17 CONECT C17 3 O15 N19 O89 CONECT N19 3 C17 C21 HN19 CONECT C21 4 N19 C23 C75 H21 CONECT C23 3 C21 N25 O73 CONECT N25 3 C23 C27 HN25 CONECT C27 4 N25 C29 C58 H27 CONECT C29 3 C27 N31 O56 CONECT N31 3 C29 C33 HN31 CONECT C33 4 N31 C35 C41 H33 CONECT C35 4 C33 O39 H351 H352 CONECT O39 2 C35 HO39 CONECT C41 4 C33 C43 H411 H412 CONECT C43 4 C41 C45 C51 H43 CONECT C45 4 C43 C47 H451 H452 CONECT C47 4 C45 N49 H471 H472 CONECT N49 3 C47 C51 HN49 CONECT C51 3 C43 N49 O54 CONECT O54 1 C51 CONECT O56 1 C29 CONECT C58 4 C27 C60 H581 H582 CONECT C60 4 C58 C62 C66 H60 CONECT C62 4 C60 C63 H621 H622 CONECT C63 4 C62 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C66 H651 H652 CONECT C66 4 C60 C65 H661 H662 CONECT O73 1 C23 CONECT C75 4 C21 C77 O79 H75 CONECT C77 4 C75 H771 H772 H773 CONECT O79 2 C75 C81 CONECT C81 4 O79 C83 C85 C87 CONECT C83 4 C81 H831 H832 H833 CONECT C85 4 C81 H851 H852 H853 CONECT C87 4 C81 H871 H872 H873 CONECT O89 1 C17 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN19 1 N19 CONECT H21 1 C21 CONECT HN25 1 N25 CONECT H27 1 C27 CONECT HN31 1 N31 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HO39 1 O39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HN49 1 N49 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H60 1 C60 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H75 1 C75 CONECT H771 1 C77 CONECT H772 1 C77 CONECT H773 1 C77 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 CONECT H851 1 C85 CONECT H852 1 C85 CONECT H853 1 C85 CONECT H871 1 C87 CONECT H872 1 C87 CONECT H873 1 C87 END HET NOL 93 HETNAM NOL N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYC HETNAM 2 NOL LOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL HETNAM 3 NOL ]METHYL}ETHYL]-L-ALANINAMIDE FORMUL NOL C32 H50 N4 O7 RESIDUE NOM 34 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O2 CONECT C6 3 C1 C5 HC6 CONECT C10 3 C3 C9 O4 CONECT C9 3 C10 C8 C13 CONECT C8 3 C9 C7 C11 CONECT C7 3 C4 C8 O3 CONECT O3 1 C7 CONECT O4 1 C10 CONECT O2 2 C5 HO2 CONECT C13 4 C9 C14 O6 HC13 CONECT C14 4 C13 O1 C15 HC14 CONECT O1 2 C14 C11 CONECT C11 4 C8 O1 C12 HC11 CONECT C12 4 C11 H121 H122 H123 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 O5 O6 CONECT O5 1 C16 CONECT O6 2 C13 C16 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HO2 1 O2 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT HC11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 END HET NOM 34 HETSYN NOM NANAOMYCIN D HETNAM NOM 7-HYDROXY-5-METHYL-3,3A,5,11B-TETRAHYDRO-1,4-DIOXA-CYCL HETNAM 2 NOM OPENTA[A]ANTHRACENE-2,6,11-TRIONE FORMUL NOM C16 H12 O6 RESIDUE NON 32 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT O1 1 C1 CONECT O2 2 C1 CM CONECT CM 4 O2 HM1 HM2 HM3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET NON 32 HETNAM NON METHYL NONANOATE (ESTER) FORMUL NON C10 H20 O2 RESIDUE NOO 40 CONECT C1 3 O1 C2 C6 CONECT O1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT N7 3 C3 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET NOO 40 HETNAM NOO N-(3-oxocyclohex-1-en-1-yl)octanamide FORMUL NOO C14 H23 N1 O2 RESIDUE NOP 27 CONECT N1 3 O1 C2 C6 CONECT O1 1 N1 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 O4A H4A CONECT O4A 1 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET NOP 27 HETNAM NOP PYRIDOXAL-5'-PHOSPHATE-N-OXIDE FORMUL NOP C8 H10 N1 O7 P1 RESIDUE NOQ 50 CONECT C2 3 C3 C6 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 H5 CONECT C6 3 C2 C7 H6 CONECT C7 3 C5 C6 S8 CONECT O1 2 C3 C44 CONECT C11 4 N10 C20 H111 H112 CONECT N10 3 C11 C18 HN10 CONECT C18 3 N10 O19 C12 CONECT O19 1 C18 CONECT C12 4 C18 C16 C13 H12 CONECT C16 4 C12 C17 H161 H162 CONECT C17 4 C16 C15 H171 H172 CONECT C15 4 C17 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C12 C14 C30 H13 CONECT C30 4 C13 S8 H301 H302 CONECT S8 4 C7 C30 O9 O41 CONECT O9 1 S8 CONECT O41 1 S8 CONECT C44 4 O1 H441 H442 H443 CONECT C20 4 C11 N21 H201 H202 CONECT N21 3 C20 H211 H212 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 N21 CONECT H212 1 N21 END HET NOQ 50 HETNAM NOQ (1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL] HETNAM 2 NOQ METHYL}CYCLOHEXANECARBOXAMIDE FORMUL NOQ C17 H26 N2 O4 S1 RESIDUE NOR 42 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD11 HD12 CONECT CD2 4 CG CE2 HD21 HD22 CONECT CE1 4 CD1 CZ HE11 HE12 CONECT CE2 4 CD2 CZ HE21 HE22 CONECT CZ 4 CE1 CE2 HZ1 HZ2 CONECT CH 4 CA OH C HC CONECT OH 2 CH HH CONECT C 3 CH O1 O2 CONECT O1 1 C CONECT O2 2 C CM CONECT CM 4 O2 CM1 CM2 HM CONECT CM1 4 CM HM11 HM12 HM13 CONECT CM2 4 CM HM21 HM22 HM23 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HC 1 CH CONECT HH 1 OH CONECT HM 1 CM CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET NOR 42 HETNAM NOR CYCLOHEXYL-NORSTATINE FORMUL NOR C13 H25 N1 O3 RESIDUE NOS 31 CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C6 HO6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT H2 1 C2 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET NOS 31 HETNAM NOS INOSINE FORMUL NOS C10 H12 N4 O5 RESIDUE NOT 24 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT CB 4 CA CG HB HBA CONECT CG 4 CB C1 HG HGA CONECT C1 4 CG C2 H1 H1A CONECT C2 4 C1 N1 H2 H2A CONECT OXT 1 C CONECT N1 2 C2 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 END HET NOT 24 HETSYN NOT AZIDONORLEUCINE HETNAM NOT 6-azido-L-norleucine FORMUL NOT C6 H12 N4 O2 RESIDUE NOV 80 CONECT C1 4 O1 H11A H12 H13 CONECT O1 2 C1 C27 CONECT N1 3 C12 HN11 HN12 CONECT C12 3 N1 O4 O5 CONECT O4 1 C12 CONECT O5 2 C12 C28 CONECT C27 4 O1 C28 C31 H27 CONECT C28 4 O5 C27 C29 H28 CONECT C29 4 C28 O6 C30 H29 CONECT O6 2 C29 HO6 CONECT C30 4 C29 O7 O8 H30 CONECT O7 2 C30 C31 CONECT C31 4 C27 O7 C23 C26 CONECT C23 4 C31 H231 H232 H233 CONECT C26 4 C31 H261 H262 H263 CONECT O8 2 C30 C3 CONECT C3 3 O8 C4 C11 CONECT C4 3 C3 C2 C5 CONECT C2 4 C4 H21A H22 H23 CONECT C5 3 C4 C9 O10 CONECT C9 3 C5 C10 C8 CONECT C10 3 C9 C11 H10 CONECT C11 3 C3 C10 H11 CONECT O10 2 C5 C6 CONECT C6 3 O10 O11 C7 CONECT O11 1 C6 CONECT C7 3 C6 C8 N2 CONECT C8 3 C9 C7 O9 CONECT O9 2 C8 HO9 CONECT N2 3 C7 C13 HN2 CONECT C13 3 N2 O2 C14 CONECT O2 1 C13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 O3 C18 CONECT O3 2 C17 HO3 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C16 C21 H201 H202 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 C25 CONECT C24 4 C22 H241 H242 H243 CONECT C25 4 C22 H251 H252 H253 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO6 1 O6 CONECT H30 1 C30 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO9 1 O9 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT HO3 1 O3 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET NOV 80 HETSYN NOV 4-Hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)benzamido] HETSYN 2 NOV -8-methylcoumarin-7-yl 3-O-carbamoyl-5,5-di-C-methyl-al HETSYN 3 NOV pha-l-lyxofuranoside HETNAM NOV NOVOBIOCIN FORMUL NOV C31 H36 N2 O11 RESIDUE NOW 57 CONECT O18 1 C17 CONECT C17 3 O18 C19 N16 CONECT C19 3 C17 N23 C20 CONECT N23 3 C19 C24 N22 CONECT C24 4 N23 H24 H24A H24B CONECT N22 2 N23 C21 CONECT C21 3 N22 C25 C20 CONECT C25 4 C21 C28 C27 C26 CONECT C28 4 C25 H28 H28A H28B CONECT C27 4 C25 H27 H27A H27B CONECT C26 4 C25 H26 H26A H26B CONECT C20 3 C19 C21 H20 CONECT N16 3 C17 C9 HN16 CONECT C9 4 N16 C10 C8 H9 CONECT C10 3 C9 N12 O11 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 HN15 CONECT O11 1 C10 CONECT C8 4 C9 C5 H8 H8A CONECT C5 3 C8 C3 C6 CONECT C3 3 C5 C1 H3 CONECT C1 3 C3 C2 H1 CONECT C6 3 C5 C4 H6 CONECT C4 3 C6 C7 C2 CONECT C7 4 C4 H7 H7A H7B CONECT C2 3 C1 C4 H2 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H20 1 C20 CONECT HN16 1 N16 CONECT H9 1 C9 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT HN15 1 N15 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H2 1 C2 END HET NOW 57 HETNAM NOW Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl HETNAM 2 NOW ]-N-[(2Z)-2-iminoethyl]-3-methyl-L-phenylalaninamide FORMUL NOW C21 H29 N5 O2 RESIDUE NOX 50 CONECT N1 4 C2 C6 O7 C8 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT O7 1 N1 CONECT C8 4 N1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C13 C17 HN6 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 HO3 CONECT O24 1 C22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN6 1 N16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO3 1 O23 END HET NOX 50 HETNAM NOX N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE FORMUL NOX C18 H26 N2 O4 RESIDUE NOY 24 CONECT O4 2 C4 H4 CONECT C4 4 O4 C3 C5 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 N O2 H12 CONECT N 3 C2 C7 H CONECT C7 4 N C5 H7C1 H7C2 CONECT C5 4 C4 C7 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O2 2 C2 H22 CONECT O6 2 C6 H6C3 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HB 1 O3 CONECT H 1 N CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 O6 CONECT H12 1 C2 CONECT H22 1 O2 END HET NOY 24 HETNAM NOY (2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL FORMUL NOY C6 H13 N1 O4 RESIDUE NOZ 24 CONECT O4 2 C4 H4 CONECT C4 4 O4 C3 C5 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 N O2 H8 CONECT N 3 C2 C7 H CONECT C7 4 N C5 H7C1 H7C2 CONECT C5 4 C4 C7 C6 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O2 2 C2 H2 CONECT H4 1 O4 CONECT HA 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HB 1 O3 CONECT H 1 N CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H2 1 O2 CONECT H8 1 C2 END HET NOZ 24 HETNAM NOZ (2S,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol FORMUL NOZ C6 H13 N1 O4 RESIDUE NP 40 CONECT C1' 3 C2' C6' C1 CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' O4' C5' CONECT O4' 2 C4' HO4' CONECT C5' 3 C4' N5' C6' CONECT N5' 3 C5' ON1 ON2 CONECT ON1 1 N5' CONECT ON2 1 N5' CONECT C6' 3 C1' C5' H6' CONECT C1 4 C1' C2 H11 H12 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 O3 O4 CONECT O3 1 C9 CONECT O4 2 C9 HO4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO4' 1 O4' CONECT H6' 1 C6' CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN3 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO4 1 O4 END HET NP 40 HETNAM NP 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID FORMUL NP C14 H18 N2 O6 RESIDUE NP1 30 CONECT NZ 3 CA HNZ1 HNZ2 CONECT CA 4 NZ CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB NE HG1 HG2 CONECT NE 3 CG CD HNE CONECT CD 3 NE CE1 CE2 CONECT CE1 3 CD CR1 HE1 CONECT CE2 3 CD NO2 CR2 CONECT NO2 3 CE2 OC1 OC2 CONECT OC1 1 NO2 CONECT OC2 1 NO2 CONECT CR1 3 CE1 CZ HR1 CONECT CR2 3 CE2 CZ HR2 CONECT CZ 3 CR1 CR2 CM CONECT CM 4 CZ HM1 HM2 HM3 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HNE 1 NE CONECT HE1 1 CE1 CONECT HR1 1 CR1 CONECT HR2 1 CR2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET NP1 30 HETNAM NP1 N-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE FORMUL NP1 C10 H15 N3 O2 RESIDUE NP2 27 CONECT NZ 3 CA HNZ1 HNZ2 CONECT CA 4 NZ CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB NE HG1 HG2 CONECT NE 3 CG CD HNE CONECT CD 3 NE CE1 CE2 CONECT CE1 3 CD CR1 HE1 CONECT CE2 3 CD NO2 CR2 CONECT NO2 3 CE2 OC1 OC2 CONECT OC1 1 NO2 CONECT OC2 1 NO2 CONECT CR1 3 CE1 CZ HR1 CONECT CR2 3 CE2 CZ HR2 CONECT CZ 3 CR1 CR2 HZ CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HNE 1 NE CONECT HE1 1 CE1 CONECT HR1 1 CR1 CONECT HR2 1 CR2 CONECT HZ 1 CZ END HET NP2 27 HETNAM NP2 N-(3-AMINOPROPYL)-2-NITROBENZENAMINE FORMUL NP2 C9 H13 N3 O2 RESIDUE NP3 33 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C5 C2 CONECT C5 3 N1 C4 H5 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 N3 CONECT C4 3 C5 C3 H4 CONECT N3 3 C3 ON1 ON2 CONECT ON1 1 N3 CONECT ON2 1 N3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H3T 1 O3' END HET NP3 33 HETNAM NP3 1-[2-DEOXY-RIBOFURANOSYL]-1H-[3-NITRO-PYRROL]-5'-PHOSPH HETNAM 2 NP3 ATE FORMUL NP3 C9 H13 N2 O8 P1 RESIDUE NP4 39 CONECT C1 3 C2 O10 O1 CONECT C2 3 C1 C3 C7 CONECT O10 2 C1 C16 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 O10 C15 H161 H162 CONECT O1 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT O5 1 C9 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 O3 CONECT HA 1 O4 END HET NP4 39 HETNAM NP4 (5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BEN HETNAM 2 NP4 ZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE FORMUL NP4 C16 H17 Cl1 O5 RESIDUE NP5 39 CONECT C1 3 O10 C2 O1 CONECT O10 2 C1 C16 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 O10 C15 H161 H162 CONECT O1 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT O5 1 C9 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 O3 CONECT HA 1 O4 END HET NP5 39 HETNAM NP5 (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BEN HETNAM 2 NP5 ZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE FORMUL NP5 C16 H17 Cl1 O5 RESIDUE NP6 50 CONECT C2 4 C1 H21C H22C H23C CONECT C1 4 C2 C3 H11C H12C CONECT C3 4 C1 C4 H31C H32C CONECT C4 3 C3 O1 N1 CONECT O1 1 C4 CONECT N1 3 C4 C5 H1 CONECT C5 4 N1 C6 C10 H5 CONECT C6 4 C5 O2 C7 H6 CONECT O2 2 C6 H2 CONECT C7 4 C6 O3 C8 H7 CONECT O3 2 C7 H3 CONECT C8 4 C7 C9 O5 H8 CONECT C9 4 C8 O4 H91C H92C CONECT O4 2 C9 H4 CONECT O5 2 C8 C10 CONECT C10 3 C5 O5 N2 CONECT N2 2 C10 O6 CONECT O6 2 N2 C11 CONECT C11 3 O6 O7 N3 CONECT O7 1 C11 CONECT N3 3 C11 C12 HA CONECT C12 3 N3 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 O2 CONECT H7 1 C7 CONECT H3 1 O3 CONECT H8 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H4 1 O4 CONECT HA 1 N3 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET NP6 50 HETNAM NP6 [[(3R,4R,5S,6R)-3-(BUTANOYLAMINO)-4,5-DIHYDROXY-6-(HYDR HETNAM 2 NP6 OXYMETHYL)OXAN-2-YLIDENE]AMINO] N-PHENYLCARBAMATE FORMUL NP6 C17 H23 N3 O7 RESIDUE NP7 45 CONECT CAA 4 NAX HAA HAAA HAAB CONECT OAB 1 CAR CONECT OAC 1 NAZ CONECT OAD 1 NAZ CONECT CLAE 1 CAS CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAS HAH CONECT CAI 3 CAG CAV HAI CONECT CAJ 3 CAK CAT HAJ CONECT CAK 3 CAJ CAW HAK CONECT CAL 3 CAT CAU HAL CONECT CAM 4 CAO NAX HAM HAMA CONECT CAN 4 CAP NAX HAN HANA CONECT CAO 4 CAM NAY HAO HAOA CONECT CAP 4 CAN NAY HAP HAPA CONECT NAQ 3 CAR CAU HNAQ CONECT CAR 3 OAB NAQ CAV CONECT CAS 3 CLAE CAH CAV CONECT CAT 3 CAJ CAL NAZ CONECT CAU 3 CAL NAQ CAW CONECT CAV 3 CAI CAR CAS CONECT CAW 3 CAK CAU NAY CONECT NAX 3 CAA CAM CAN CONECT NAY 3 CAO CAP CAW CONECT NAZ 3 OAC OAD CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ END HET NP7 45 HETNAM NP7 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]be HETNAM 2 NP7 nzamide FORMUL NP7 C18 H19 Cl1 N4 O3 RESIDUE NPA 21 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O4 O5 CONECT N1 3 C3 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT O3 2 C4 HO3 CONECT O4 1 C8 CONECT O5 2 C8 HO5 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET NPA 21 HETNAM NPA 2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID FORMUL NPA C8 H7 N1 O5 RESIDUE NPB 18 CONECT B 3 OB1 OB2 CP1 CONECT OB1 2 B HO11 CONECT OB2 2 B HO21 CONECT CP1 3 B CP2 CP6 CONECT CP2 3 CP1 CP3 HC21 CONECT CP3 3 CP2 NT CP4 CONECT NT 3 CP3 O1 O2 CONECT O1 1 NT CONECT O2 1 NT CONECT CP4 3 CP3 CP5 HC41 CONECT CP5 3 CP4 CP6 HC51 CONECT CP6 3 CP1 CP5 HC61 CONECT HO11 1 OB1 CONECT HO21 1 OB2 CONECT HC21 1 CP2 CONECT HC41 1 CP4 CONECT HC51 1 CP5 CONECT HC61 1 CP6 END HET NPB 18 HETNAM NPB 3-NITROPHENYLBORONIC ACID FORMUL NPB C6 H6 B1 N1 O4 RESIDUE NPC 39 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 O3A O3B CONECT O3A 1 N3 CONECT O3B 1 N3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O15 O16 CONECT O15 1 C15 CONECT O16 1 C15 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET NPC 39 HETNAM NPC 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID HETNAM 2 NPC ANION FORMUL NPC C14 H17 N2 O6 1- RESIDUE NPD 29 CONECT CN 4 CA HCN1 HCN2 HCN3 CONECT CA 4 CN CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CE1 3 CD1 CZ1 HE11 CONECT CZ1 3 CE1 CE2 HZ11 CONECT CE2 3 CZ1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ21 CONECT CH2 3 CZ2 CZ3 HH21 CONECT CZ3 3 CH2 CE3 HZ31 CONECT CE3 3 CZ3 CD2 HE31 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O HC CONECT O 1 C CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD11 1 CD1 CONECT HE11 1 CE1 CONECT HZ11 1 CZ1 CONECT HZ21 1 CZ2 CONECT HH21 1 CH2 CONECT HZ31 1 CZ3 CONECT HE31 1 CE3 CONECT HC 1 C END HET NPD 29 HETNAM NPD 2-METHYL-3-NAPHTHALEN-1-YL-PROPIONALDEHYDE FORMUL NPD C14 H14 O1 RESIDUE NPE 33 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 O1N O2N CONECT O1N 1 N1 CONECT O2N 1 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O3P CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3P 2 C4 P CONECT P 4 O3P O1P O2P C7 CONECT O1P 1 P CONECT O2P 1 P CONECT C7 4 P C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O1 O2 CONECT O1 1 C11 CONECT O2 2 C11 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO2 1 O2 END HET NPE 33 HETNAM NPE 5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID FORMUL NPE C11 H13 N1 O7 P1 1- RESIDUE NPF 35 CONECT C1 3 C2 C6 O1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT N6 3 C6 O6A O6B CONECT O6A 1 N6 CONECT O6B 1 N6 CONECT O1' 2 C1 C1' CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO'4 CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O5' 2 C1' C5' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT HO'4 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' END HET NPF 35 HETNAM NPF ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE FORMUL NPF C12 H15 N1 O7 RESIDUE NPG 31 CONECT O61 1 C6 CONECT O62 2 C6 H62 CONECT C6 3 O61 O62 C5 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT O31 1 C3 CONECT C3 3 C4 O31 N1 CONECT N1 3 C3 C1 HN1 CONECT O11 1 C2 CONECT O12 2 C2 H12 CONECT C2 3 O11 O12 C1 CONECT C1 4 N1 C2 CG H1 CONECT CG 3 C1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H62 1 O62 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN1 1 N1 CONECT H12 1 O12 CONECT H1 1 C1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET NPG 31 HETNAM NPG N-SUCCINYL PHENYLGLYCINE FORMUL NPG C12 H13 N1 O5 RESIDUE NPH 41 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 3 CD OZ NZ CONECT OZ 1 CE CONECT NZ 3 CE C6 HZ CONECT C6 3 NZ C5 C6A CONECT C5 3 C6 C4A H5 CONECT C6A 3 C6 C10 C7 CONECT C4A 3 C5 C4 C1A CONECT C10 3 C6A C1A N10 CONECT C7 3 C6A C8 H7 CONECT C4 3 C4A C3 H4 CONECT C1A 3 C4A C10 N1 CONECT N10 2 C10 C9 CONECT C8 3 C7 C9 H8 CONECT C3 3 C4 C2 H3 CONECT N1 2 C1A C2 CONECT C9 3 N10 C8 H9 CONECT C2 3 C3 N1 HC2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HZ 1 NZ CONECT H5 1 C5 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H9 1 C9 CONECT HC2 1 C2 CONECT HXT 1 OXT END HET NPH 41 HETNAM NPH CYSTEINE-METHYLENE-CARBAMOYL-1,10-PHENANTHROLINE FORMUL NPH C17 H16 N4 O3 S1 RESIDUE NPI 25 CONECT CA 4 CB C N HA CONECT CB 4 CA C4 H31 H32 CONECT C4 4 CB C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO CONECT HA 1 CA CONECT H31 1 CB CONECT H32 1 CB CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HO 1 O72 END HET NPI 25 HETSYN NPI L-2-AMINOPIMELIC ACID HETNAM NPI (2S)-2-aminoheptanedioic acid FORMUL NPI C7 H13 N1 O4 RESIDUE NPJ 57 CONECT C1A 4 C2A O1A O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O1A 2 C1A C4B CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A HO4A CONECT O5A 2 C1A C5A CONECT O6A 2 C6A HO6A CONECT C1B 4 C2B O1B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 O1A C3B C5B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O1B 2 C1B C4C CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1C 3 C2C C6C N1C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 O1B C3C C5C CONECT C5C 3 C4C C6C H5C CONECT C6C 3 C1C C5C H6C CONECT N1C 3 C1C O2C O3C CONECT O2C 1 N1C CONECT O3C 1 N1C CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H5C 1 C5C CONECT H6C 1 C6C END HET NPJ 57 HETSYN NPJ P-NITROPHENYL MALTOSIDE HETNAM NPJ 4-NITROPHENYL 4-O-ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GALACT HETNAM 2 NPJ OPYRANOSIDE FORMUL NPJ C18 H25 N1 O13 RESIDUE NPK 56 CONECT N1 3 C3 C5 C30 CONECT S1 2 C2 C6 CONECT C2 4 S1 C4 C7 H2 CONECT N2 3 C3 C4 HN2 CONECT C3 3 N1 N2 O3 CONECT O3 1 C3 CONECT C4 4 C2 N2 C5 H4 CONECT C5 4 N1 C4 C6 H5 CONECT C6 4 S1 C5 H6 H6A CONECT C7 4 C2 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 O11 O12 CONECT O11 1 C11 CONECT O12 2 C11 HO12 CONECT C30 3 N1 O31 O32 CONECT O31 1 C30 CONECT O32 2 C30 C33 CONECT C33 4 O32 C34 C35 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 3 C33 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 O44 CONECT C38 3 C37 C39 O46 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 N40 CONECT N40 3 C40 O54 O55 CONECT O44 2 C37 C45 CONECT C45 4 O44 O46 H45 H45A CONECT O46 2 C38 C45 CONECT O54 1 N40 CONECT O55 1 N40 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO12 1 O12 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H36 1 C36 CONECT H39 1 C39 CONECT H45 1 C45 CONECT H45A 1 C45 END HET NPK 56 HETNAM NPK 5-[(3aS,4R,6aR)-1-{[(1R)-1-(6-nitro-1,3-benzodioxol-5-y HETNAM 2 NPK l)ethoxy]carbonyl}-2-oxohexahydro-1H-thieno[3,4-d]imida HETNAM 3 NPK zol-4-yl]pentanoic acid FORMUL NPK C20 H23 N3 O9 S1 RESIDUE NPL 33 CONECT N1 3 C1 C2 C6 CONECT C1 4 N1 H11 H12 H13 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H21 H22 H23 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4 H41 H42 CONECT N4 3 C4A HN41 HN42 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H51 H52 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C6 3 N1 C5 H6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2A CONECT H22 1 C2A CONECT H23 1 C2A CONECT HO3 1 O3 CONECT H41 1 C4A CONECT H42 1 C4A CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5A CONECT H52 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H6 1 C6 END HET NPL 33 HETNAM NPL N-METHYL-4-DEOXY-4-AMINO-PYRIDOXAL-5-PHOSPHATE FORMUL NPL C9 H16 N2 O5 P1 1+ RESIDUE NPM 49 CONECT N11 2 C1A C1E CONECT N12 2 C1F C1G CONECT N13 2 C1Q C1T CONECT N14 2 C1U C1Y CONECT C1A 3 N11 C1B H1A CONECT C1B 3 C1A C1C H1B CONECT C1C 3 C1B C1D H1C CONECT C1D 3 C1C C1E H1D CONECT C1E 3 N11 C1D C1F CONECT C1F 3 N12 C1E H1F CONECT C1G 3 N12 C1H C1L CONECT C1H 3 C1G C1I H1H CONECT C1I 3 C1H C1J H1I CONECT C1J 3 C1I C1K C1M CONECT C1K 3 C1J C1L H1K CONECT C1L 3 C1G C1K H1L CONECT C1M 4 C1J C1N H1M1 H1M2 CONECT C1N 3 C1M C1O C1S CONECT C1O 3 C1N C1P H1O CONECT C1P 3 C1O C1Q H1P CONECT C1Q 3 N13 C1P C1R CONECT C1R 3 C1Q C1S H1R CONECT C1S 3 C1N C1R H1S CONECT C1T 3 N13 C1U H1T CONECT C1U 3 N14 C1T C1V CONECT C1V 3 C1U C1W H1V CONECT C1W 3 C1V C1X H1W CONECT C1X 3 C1W C1Y H1X CONECT C1Y 3 N14 C1X H1Y CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H1D 1 C1D CONECT H1F 1 C1F CONECT H1H 1 C1H CONECT H1I 1 C1I CONECT H1K 1 C1K CONECT H1L 1 C1L CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1O 1 C1O CONECT H1P 1 C1P CONECT H1R 1 C1R CONECT H1S 1 C1S CONECT H1T 1 C1T CONECT H1V 1 C1V CONECT H1W 1 C1W CONECT H1X 1 C1X CONECT H1Y 1 C1Y END HET NPM 49 HETSYN NPM 1,1-BIS(N-(4-PHENYL)-2-PYRIDYLCARBOXALDIMINE)METHANE HETNAM NPM N-[(1E)-PYRIDIN-2-YLMETHYLENE]-N-[4-(4-{[(1E)-PYRIDIN-2 HETNAM 2 NPM -YLMETHYLENE]AMINO}BENZYL)PHENYL]AMINE FORMUL NPM C25 H20 N4 RESIDUE NPN 12 CONECT C 1 N CONECT N 2 C C1 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET NPN 12 HETNAM NPN N-PROPYL ISOCYANIDE FORMUL NPN C4 H7 N1 RESIDUE NPO 15 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 OH CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT OH 2 C4 HO CONECT N1 3 C1 O2 O3 CONECT O2 1 N1 CONECT O3 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO 1 OH END HET NPO 15 HETNAM NPO P-NITROPHENOL FORMUL NPO C6 H5 N1 O3 RESIDUE NPP 55 CONECT N1 3 O1 C2 C6 CONECT O1 1 N1 CONECT C2 4 N1 CM1 CM2 C3 CONECT CM1 4 C2 HM11 HM12 HM13 CONECT CM2 4 C2 HM21 HM22 HM23 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 N2 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 CM3 CM4 CONECT CM3 4 C6 HM31 HM32 HM33 CONECT CM4 4 C6 HM41 HM42 HM43 CONECT N2 3 C4 C7 HN2 CONECT C7 3 N2 C8 C12 CONECT C8 3 C7 N3 C9 CONECT N3 3 C8 O2 O3 CONECT O2 1 N3 CONECT O3 1 N3 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N4 C11 CONECT N4 3 C10 O4 O5 CONECT O4 1 N4 CONECT O5 1 N4 CONECT C11 3 C10 C12 N5 CONECT C12 3 C7 C11 H12 CONECT N5 3 C11 C13 HN5 CONECT C13 4 N5 C14 H131 H132 CONECT C14 4 C13 N6 H141 H142 CONECT N6 3 C14 HN61 HN62 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN5 1 N5 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET NPP 55 HETNAM NPP N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-1 HETNAM 2 NPP -OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE FORMUL NPP C17 H27 N6 O5 1- RESIDUE NPR 31 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 N12 CONECT N3 2 C2 C4 CONECT C4 3 N3 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 N7 C11 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 C13 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 H10 CONECT C11 3 C6 N10 N12 CONECT N12 3 C2 C11 H12 CONECT C13 4 C8 O14 C15 H13 CONECT O14 2 C13 H14 CONECT C15 4 C13 O16 C17 H15 CONECT O16 2 C15 H16 CONECT C17 4 C15 O18 H171 H172 CONECT O18 2 C17 H18 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H15 1 C15 CONECT H16 1 O16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 O18 END HET NPR 31 HETSYN NPR 7,8-DIHYDRONEOPTERIN HETNAM NPR 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PT HETNAM 2 NPR ERIDINONE FORMUL NPR C9 H13 N5 O4 RESIDUE NPS 31 CONECT C1 3 O2 C2 C6 CONECT O2 2 C1 C12 CONECT C2 3 C1 C3 H2 CONECT C14 4 C8 C10 C15 H14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C14 C7 C11 CONECT C10 4 C14 H101 H102 H103 CONECT C13 3 C5 C11 H13 CONECT C11 3 C8 C13 H11 CONECT C12 4 O2 H121 H122 H123 CONECT O 2 C15 H CONECT OXT 1 C15 CONECT C15 3 C14 O OXT CONECT H 1 O CONECT H14 1 C14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET NPS 31 HETSYN NPS NAPROXEN HETNAM NPS (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid FORMUL NPS C14 H14 O3 RESIDUE NPT 19 CONECT N 3 C1 HN1 HN2 CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT C5 4 C2 H51 H52 H53 CONECT HN1 1 N CONECT HN2 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET NPT 19 HETNAM NPT NEOPENTYLAMINE FORMUL NPT C5 H13 N1 RESIDUE NPU 24 CONECT O1 2 CB2 HO1 CONECT C2 4 CA2 H2 H2A H2B CONECT N2 3 CA2 HN2 HN2A CONECT CA2 4 C2 N2 CB2 HA2 CONECT CB2 4 O1 CA2 CG2 HB2 CONECT CD3 3 CE3 CG2 HD3 CONECT CD4 3 CE4 CG2 HD4 CONECT CE3 3 CD3 CZ2 HE3 CONECT CE4 3 CD4 CZ2 HE4 CONECT CG2 3 CB2 CD3 CD4 CONECT CZ2 3 CE3 CE4 HZ2 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HZ2 1 CZ2 END HET NPU 24 HETNAM NPU (1R,2R)-2-amino-1-phenylpropan-1-ol FORMUL NPU C9 H13 N1 O1 RESIDUE NPV 41 CONECT C4 3 C5 C9 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C10 C8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C7 C11 N19 CONECT C15 3 C14 N16 H15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C3 3 C4 O1 O2 CONECT O1 1 C3 CONECT O2 2 C3 HO2 CONECT C8 3 C7 C9 H8 CONECT N19 2 C10 C18 CONECT C14 3 C15 C13 H14 CONECT N16 2 C15 C17 CONECT C17 3 C12 N16 C18 CONECT C18 3 N19 C17 C20 CONECT C20 3 C18 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C25 C23 N26 CONECT N26 3 C24 O27 O28 CONECT O27 1 N26 CONECT O28 1 N26 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H25 1 C25 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET NPV 41 HETNAM NPV 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid FORMUL NPV C21 H13 N3 O4 RESIDUE NPW 81 CONECT P 4 O1 O2 O3 O2A CONECT O1 2 P HO1 CONECT O2 1 P CONECT O3 2 P HO3 CONECT PA 4 O5E OA1 OA2 OA3 CONECT PB 4 O5B OA3 OB1 OB2 CONECT C1A 4 C2A O4D N9A H1A CONECT C1B 4 N1C C2B O4B H1B CONECT N1C 3 C1B C2C C6C CONECT N1D 2 C2D C6D CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 P C2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2C 3 N1C C3C H2C CONECT C2D 3 N1D N3D H2D CONECT C3A 4 C2A O3A C4E H3A CONECT O3A 2 C3A HO3A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C3C 3 C2C C4C C7C CONECT N3D 2 C2D C4D CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C4C 4 C3C C5C H4C H4CA CONECT C4D 3 N3D C5A N9A CONECT O4D 2 C1A C4E CONECT C4E 4 C3A O4D C5E H4E CONECT C5A 3 C4D C6D N7A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PB C5B CONECT C5C 4 C4C C6C H5C H5CA CONECT C5E 4 C4E O5E H5E H5EA CONECT O5E 2 PA C5E CONECT C6C 4 N1C C5C O6C H6C CONECT O6C 2 C6C HO6C CONECT C6D 3 N1D C5A N6D CONECT N6D 3 C6D HN6D HN6A CONECT N7A 2 C5A C8A CONECT C7C 3 C3C N7C O7C CONECT N7C 3 C7C HN7C HN7A CONECT O7C 1 C7C CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C1A C4D C8A CONECT OA1 2 PA HOA1 CONECT OA2 1 PA CONECT OA3 2 PA PB CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2C 1 C2C CONECT H2D 1 C2D CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4B 1 C4B CONECT H4C 1 C4C CONECT H4CA 1 C4C CONECT H4E 1 C4E CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H5E 1 C5E CONECT H5EA 1 C5E CONECT H6C 1 C6C CONECT HO6C 1 O6C CONECT HN6D 1 N6D CONECT HN6A 1 N6D CONECT HN7C 1 N7C CONECT HN7A 1 N7C CONECT H8A 1 C8A CONECT HOA1 1 OA1 CONECT HOB2 1 OB2 END HET NPW 81 HETNAM NPW BETA-6-HYDROXY-1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE D HETNAM 2 NPW INUCLEOTIDE PHOSPHATE FORMUL NPW C21 H32 N7 O18 P3 RESIDUE NPX 31 CONECT C1 3 O2 C2 C6 CONECT O2 2 C1 C12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 4 C8 C10 C15 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C13 3 C5 C11 H13 CONECT C11 3 C8 C13 H11 CONECT C12 4 O2 H121 H122 H123 CONECT O 2 C15 H CONECT OXT 1 C15 CONECT C15 3 C9 O OXT CONECT H2 1 C2 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H 1 O END HET NPX 31 HETSYN NPX (R)-Naproxen HETNAM NPX (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid FORMUL NPX C14 H14 O3 RESIDUE NPY 18 CONECT C1 3 C2 C8A H11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET NPY 18 HETNAM NPY NAPHTHALENE FORMUL NPY C10 H8 RESIDUE NPZ 34 CONECT C6 3 NAF C5 N1 CONECT NAF 3 C6 H1AF H2AF CONECT C5 3 C6 C4 CAO CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAT CONECT NAT 3 C4 CAU NAP CONECT CAU 4 NAT H1AU H2AU H3AU CONECT NAP 2 NAT CAO CONECT CAO 3 C5 NAP CAG CONECT CAG 3 CAO CAH CAA CONECT CAH 3 CAG CAI HAH CONECT CAA 3 CAG CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAI CAD CONECT CAI 3 CAH CAC CAJ CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAK HAE CONECT CAK 3 CAE CAJ HAK CONECT CAJ 3 CAI CAK HAJ CONECT H1AF 1 NAF CONECT H2AF 1 NAF CONECT H2 1 C2 CONECT H1AU 1 CAU CONECT H2AU 1 CAU CONECT H3AU 1 CAU CONECT HAH 1 CAH CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAK 1 CAK CONECT HAJ 1 CAJ END HET NPZ 34 HETNAM NPZ 1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin- HETNAM 2 NPZ 4-amine FORMUL NPZ C16 H13 N5 RESIDUE NQ 19 CONECT OAB 1 CAK CONECT CAK 3 OAB CAM CAI CONECT CAM 3 CAK CAG CAL CONECT CAG 3 CAM CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAL HAF CONECT CAL 3 CAM CAF CAJ CONECT CAJ 3 CAL OAA CAH CONECT OAA 1 CAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAK CAH OAC CONECT OAC 2 CAI HAC CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAC 1 OAC END HET NQ 19 HETSYN NQ 2-HYDROXY-1,4-NAPHTHOQUINONE HETNAM NQ 2-HYDROXYNAPHTHOQUINONE FORMUL NQ C10 H6 O3 RESIDUE NQB 58 CONECT C1 4 C2 N5 H11C H12C CONECT C2 4 C1 N3 H21C H22C CONECT C8 4 N3 H81C H82C H83C CONECT C9 3 C10 C25 H9 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C26 H12 CONECT C14 3 C15 C13 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C19 3 C15 O24 N32 CONECT C20 4 C21 C22 N32 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C20 C21 H221 H222 CONECT N29 3 C30 C13 C28 CONECT C30 3 N29 C25 O29 CONECT N3 3 C2 C8 C4 CONECT C4 4 N3 C5 H41C H42C CONECT C5 4 C4 N5 H51C H52C CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C23 C13 CONECT C23 4 C18 H231 H232 H233 CONECT O24 1 C19 CONECT C13 3 C14 N29 C18 CONECT C25 3 C9 C30 C26 CONECT C26 3 C12 C25 N27 CONECT N27 2 C26 C28 CONECT C28 3 N29 N27 H28 CONECT N5 3 C1 C10 C5 CONECT O29 1 C30 CONECT N32 3 C19 C20 H32 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H32 1 N32 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H28 1 C28 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET NQB 58 HETNAM NQB N-CYCLOPROPYL-4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4- HETNAM 2 NQB OXIDANYLIDENE-QUINAZOLIN-3-YL]BENZAMIDE FORMUL NQB C24 H27 N5 O2 RESIDUE NQG 83 CONECT CAA 4 CAS HAA1 HAA2 HAA3 CONECT CAS 4 CAA OBE HAS1 HAS2 CONECT OBE 2 CAS CBL CONECT CBL 3 OBE OAK CBT CONECT OAK 1 CBL CONECT CBT 4 CBL CBS HBT1 HBT2 CONECT CBS 4 CBT OAL CBK HBS CONECT OAL 2 CBS HOAL CONECT CBK 3 CBS OAJ N CONECT OAJ 1 CBK CONECT N 3 CBK CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAT HB1 HB2 CONECT CAT 4 CB CAM HAT1 HAT2 CONECT CAM 2 CAT NAC CONECT NAC 1 CAM CONECT C 3 CA O NBA CONECT O 1 C CONECT NBA 3 C CBQ HNBA CONECT CBQ 4 NBA CAX CBJ HBQ CONECT CAX 4 CBQ CAU HAX1 HAX2 CONECT CAU 4 CAX CAV HAU1 HAU2 CONECT CAV 4 CAU NAZ HAV1 HAV2 CONECT NAZ 3 CAV CBG HNAZ CONECT CBG 3 NAZ NAE NAD CONECT NAE 3 CBG HAE1 HAE2 CONECT NAD 2 CBG HNAD CONECT CBJ 3 CBQ OAI NBB CONECT OAI 1 CBJ CONECT NBB 3 CBJ CBR HNBB CONECT CBR 4 NBB CBH CAY HBR CONECT CBH 3 CBR OAG NAF CONECT OAG 1 CBH CONECT NAF 3 CBH HAF1 HAF2 CONECT CAY 4 CBR CBM HAY1 HAY2 CONECT CBM 3 CAY CBO CAR CONECT CBO 3 CBM CAQ CBN CONECT CAQ 3 CBO CAO HAQ CONECT CAO 3 CAQ CAN HAO CONECT CAN 3 CAO CAP HAN CONECT CAP 3 CAN CBN HAP CONECT CBN 3 CBO CAP NBD CONECT NBD 3 CBN CAR HNBD CONECT CAR 3 CBM NBD HAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBS 1 CBS CONECT HOAL 1 OAL CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HNBA 1 NBA CONECT HBQ 1 CBQ CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HNAZ 1 NAZ CONECT HAE1 1 NAE CONECT HAE2 1 NAE CONECT HNAD 1 NAD CONECT HNBB 1 NBB CONECT HBR 1 CBR CONECT HAF1 1 NAF CONECT HAF2 1 NAF CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HNBD 1 NBD CONECT HAR 1 CAR END HET NQG 83 HETNAM NQG 5-AZANYLIDYNE-N-[(2S)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL] HETNAM 2 NQG -L-NORVALYL-L-ARGINYL-L-TRYPTOPHANAMIDE FORMUL NQG C28 H39 N9 O7 RESIDUE NQI 83 CONECT CAB 4 CAS HAB1 HAB2 HAB3 CONECT CAS 4 CAB OBD HAS1 HAS2 CONECT OBD 2 CAS CBK CONECT CBK 3 OBD OAK CBS CONECT OAK 1 CBK CONECT CBS 4 CBK CBR HBS1 HBS2 CONECT CBR 4 CBS OAL CBJ HBR CONECT OAL 2 CBR HOAL CONECT CBJ 3 CBR OAJ N CONECT OAJ 1 CBJ CONECT N 3 CBJ CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CAM HB1 HB2 CONECT CAM 3 CB CAA HAM CONECT CAA 3 CAM HAA1 HAA2 CONECT C 3 CA O NAZ CONECT O 1 C CONECT NAZ 3 C CBP HNAZ CONECT CBP 4 NAZ CAW CBI HBP CONECT CAW 4 CBP CAT HAW1 HAW2 CONECT CAT 4 CAW CAU HAT1 HAT2 CONECT CAU 4 CAT NAY HAU1 HAU2 CONECT NAY 3 CAU CBF HNAY CONECT CBF 3 NAY NAE NAD CONECT NAE 2 CBF HNAE CONECT NAD 3 CBF HAD1 HAD2 CONECT CBI 3 CBP OAI NBB CONECT OAI 1 CBI CONECT NBB 3 CBI CBQ HNBB CONECT CBQ 4 NBB CBG CAX HBQ CONECT CBG 3 CBQ OAG NAF CONECT OAG 1 CBG CONECT NAF 3 CBG HAF1 HAF2 CONECT CAX 4 CBQ CBL HAX1 HAX2 CONECT CBL 3 CAX CBN CAR CONECT CBN 3 CBL CAQ CBM CONECT CAQ 3 CBN CAO HAQ CONECT CAO 3 CAQ CAN HAO CONECT CAN 3 CAO CAP HAN CONECT CAP 3 CAN CBM HAP CONECT CBM 3 CBN CAP NBC CONECT NBC 3 CBM CAR HNBC CONECT CAR 3 CBL NBC HAR CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBR 1 CBR CONECT HOAL 1 OAL CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAM 1 CAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HNAZ 1 NAZ CONECT HBP 1 CBP CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HNAY 1 NAY CONECT HNAE 1 NAE CONECT HAD1 1 NAD CONECT HAD2 1 NAD CONECT HNBB 1 NBB CONECT HBQ 1 CBQ CONECT HAF1 1 NAF CONECT HAF2 1 NAF CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HNBC 1 NBC CONECT HAR 1 CAR END HET NQI 83 HETNAM NQI N~2~-[(2S)-2-{[(2R)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]AM HETNAM 2 NQI INO}PENT-4-ENOYL]-L-ARGINYL-L-TRYPTOPHANAMIDE FORMUL NQI C28 H40 N8 O7 RESIDUE NQS 26 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 O2 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 S6 CONECT C10 3 C4 C9 O1 CONECT O1 1 C10 CONECT O2 1 C7 CONECT S6 2 C9 C11 CONECT C11 4 S6 C12 H11 H111 CONECT C12 4 C11 O15 H12 H121 CONECT O15 2 C12 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H4 1 C8 CONECT H11 1 C11 CONECT H111 1 C11 CONECT H12 1 C12 CONECT H121 1 C12 CONECT H15 1 O15 END HET NQS 26 HETNAM NQS 2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione FORMUL NQS C12 H10 O3 S1 RESIDUE NR2 39 CONECT S1 4 N24 O23 O22 C2 CONECT N24 3 S1 H241 H242 CONECT O23 1 S1 CONECT O22 1 S1 CONECT C2 3 S1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 N8 C4 CONECT N8 3 C5 C9 HN8 CONECT C9 3 N8 O13 N10 CONECT O13 1 C9 CONECT N10 3 C9 S11 H10 CONECT S11 4 N10 O15 O14 C12 CONECT O15 1 S11 CONECT O14 1 S11 CONECT C12 3 S11 C20 C16 CONECT C20 3 C12 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C21 C17 CONECT C21 4 C18 H211 H212 H213 CONECT C17 3 C18 C16 H17 CONECT C16 3 C12 C17 H16 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H4 1 C4 CONECT H3 1 C3 END HET NR2 39 HETNAM NR2 N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBE HETNAM 2 NR2 NZENESULFONAMIDE FORMUL NR2 C14 H15 N3 O5 S2 RESIDUE NR3 50 CONECT OAA 2 CAL HOAA CONECT OAB 2 CAM HOAB CONECT OAC 2 CAQ HOAC CONECT OAD 2 CAR HOAD CONECT OAE 2 CAS HOAE CONECT OAF 2 CAT HOAF CONECT OAG 2 CAU HOAG CONECT OAH 2 CAV HOAH CONECT OAI 1 SAZ CONECT OAJ 1 SAZ CONECT OAK 1 SAZ CONECT CAL 4 OAA CAQ HAL HALA CONECT CAM 4 OAB CAW HAM HAMA CONECT CAN 4 CAR SAY HAN HANA CONECT CAO 4 CAS SAY HAO HAOA CONECT OAP 2 CAX SAZ CONECT CAQ 4 OAC CAL CAT HAQ CONECT CAR 4 OAD CAN CAU HAR CONECT CAS 4 OAE CAO CAX HAS CONECT CAT 4 OAF CAQ CAV HAT CONECT CAU 4 OAG CAR CAW HAU CONECT CAV 4 OAH CAT CAX HAV CONECT CAW 4 CAM CAU SAY HAW CONECT CAX 4 OAP CAS CAV HAX CONECT SAY 3 CAN CAO CAW CONECT SAZ 4 OAI OAJ OAK OAP CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET NR3 50 HETNAM NR3 (1S,2R,3S,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hy HETNAM 2 NR3 droxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl} HETNAM 3 NR3 -2,3,4,5-tetrahydroxypentyl sulfate FORMUL NR3 C12 H24 O12 S2 RESIDUE NR4 50 CONECT OAA 2 CAL HOAA CONECT OAB 2 CAM HOAB CONECT OAC 2 CAQ HOAC CONECT OAD 2 CAR HOAD CONECT OAE 2 CAS HOAE CONECT OAF 2 CAT HOAF CONECT OAG 2 CAU HOAG CONECT OAH 2 CAV HOAH CONECT OAI 1 SAZ CONECT OAJ 1 SAZ CONECT OAK 1 SAZ CONECT CAL 4 OAA CAQ HAL HALA CONECT CAM 4 OAB CAW HAM HAMA CONECT CAN 4 CAR SAY HAN HANA CONECT CAO 4 CAS SAY HAO HAOA CONECT OAP 2 CAX SAZ CONECT CAQ 4 OAC CAL CAT HAQ CONECT CAR 4 OAD CAN CAU HAR CONECT CAS 4 OAE CAO CAX HAS CONECT CAT 4 OAF CAQ CAV HAT CONECT CAU 4 OAG CAR CAW HAU CONECT CAV 4 OAH CAT CAX HAV CONECT CAW 4 CAM CAU SAY HAW CONECT CAX 4 OAP CAS CAV HAX CONECT SAY 3 CAN CAO CAW CONECT SAZ 4 OAI OAJ OAK OAP CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET NR4 50 HETNAM NR4 (1S,2R,3S,4R)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hy HETNAM 2 NR4 droxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl} HETNAM 3 NR4 -2,3,4,5-tetrahydroxypentyl sulfate FORMUL NR4 C12 H24 O12 S2 RESIDUE NR9 37 CONECT CAA 3 CAB CAD HAA CONECT CAB 3 CAA CAC CAK CONECT CAC 3 CAB CAF HAC CONECT CAD 3 CAA CAE HAD CONECT CAE 3 CAD CAF NAG CONECT CAF 3 CAC CAE CAI CONECT NAG 2 CAE CAH CONECT CAH 3 NAG CAJ HAH CONECT CAI 3 CAF CAJ HAI CONECT CAJ 3 CAH CAI HAJ CONECT CAK 3 CAB CAL HAK CONECT CAL 3 CAK CAM SAP CONECT CAM 3 CAL NAN OAQ CONECT NAN 2 CAM CAO CONECT CAO 3 NAN SAP NAR CONECT SAP 2 CAL CAO CONECT OAQ 1 CAM CONECT NAR 3 CAO CAS HNAR CONECT CAS 4 NAR CAT HAS HASA CONECT CAT 3 CAS SAU CAX CONECT SAU 2 CAT CAV CONECT CAV 3 SAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAT CAW HAX CONECT HAA 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HNAR 1 NAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET NR9 37 HETNAM NR9 (5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmeth HETNAM 2 NR9 yl)amino]-1,3-thiazol-4(5H)-one FORMUL NR9 C18 H13 N3 O1 S2 RESIDUE NRA 27 CONECT C10 3 C09 C11 H10 CONECT C13 3 C15 C11 O14 CONECT C15 3 C13 C16 H15 CONECT O01 2 C02 HO01 CONECT C02 3 O01 C03 C19 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 O05 C06 CONECT O05 2 C04 HO05 CONECT C06 3 C04 C07 C18 CONECT C07 3 C06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C10 C07 C16 CONECT C11 3 C10 C13 O12 CONECT O12 2 C11 HO12 CONECT O14 2 C13 HO14 CONECT C16 3 C15 C09 O17 CONECT O17 2 C16 C18 CONECT C18 3 C06 O17 C19 CONECT C19 3 C02 C18 H19 CONECT H10 1 C10 CONECT H15 1 C15 CONECT HO01 1 O01 CONECT H03 1 C03 CONECT HO05 1 O05 CONECT HO12 1 O12 CONECT HO14 1 O14 CONECT H19 1 C19 END HET NRA 27 HETSYN NRA 1,3,6,7-tetrahydroxy-9H-xanthen-9-one HETNAM NRA norathyriol FORMUL NRA C13 H8 O6 RESIDUE NRB 83 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 O1 C27 H3 CONECT O1 2 C3 C4 CONECT C4 3 O1 O2 C5 CONECT O2 1 C4 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 3 C5 O3 C8 CONECT O3 1 C7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C10 4 C8 O4 C19 H10 CONECT O4 2 C10 C11 CONECT C11 4 O4 O5 C18 H11 CONECT O5 2 C11 C12 CONECT C12 4 O5 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 N1 C18 H15 CONECT N1 3 C15 C16 C17 CONECT C16 4 N1 H161 H162 H163 CONECT C17 4 N1 H171 H172 H173 CONECT C18 4 C11 C15 O6 H18 CONECT O6 2 C18 H6 CONECT C19 4 C10 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 C22 O7 C25 CONECT O7 1 C24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 4 C3 C26 C28 H27 CONECT C28 4 C27 H281 H282 H283 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H8 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 C18 CONECT H6 1 O6 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET NRB 83 HETNAM NRB NARBOMYCIN FORMUL NRB C28 H47 N1 O7 RESIDUE NRG 28 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 4 CG NE HCD1 HCD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ N1 HNH1 CONECT NH2 2 CZ HNH2 CONECT C 3 CA OA1 OA2 CONECT OA1 1 C CONECT OA2 2 C HOA2 CONECT N1 3 NH1 O2 O3 CONECT O2 1 N1 CONECT O3 1 N1 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HOA2 1 OA2 END HET NRG 28 HETSYN NRG NNA HETNAM NRG N-OMEGA-NITRO-L-ARGININE FORMUL NRG C6 H13 N5 O4 RESIDUE NRH 21 CONECT C5 3 C6 C4 H1 CONECT C6 3 C5 N1 H2 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 H3 CONECT C4 3 C5 C9 C3 CONECT C9 3 C4 C10 C8 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C3 3 C2 C4 N7 CONECT N7 3 C3 C8 H6 CONECT C8 3 C9 N7 C13 CONECT C13 3 C8 C12 H7 CONECT C12 3 C11 C13 H8 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C2 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 N7 CONECT H7 1 C13 CONECT H8 1 C12 END HET NRH 21 HETSYN NRH 9H-beta-carboline HETNAM NRH Norharmane FORMUL NRH C11 H8 N2 RESIDUE NRI 24 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C2' 4 C3' N1' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' C6' H4' CONECT C3' 4 C2' C4' O3' H3' CONECT C6' 4 C4' N1' H6' H6'' CONECT N1' 3 C2' C6' HN1' CONECT O3' 2 C3' HO3' CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H6'' 1 C6' CONECT HN1' 1 N1' CONECT HO3' 1 O3' END HET NRI 24 HETNAM NRI PHOSPHORIC ACID MONO-(4-HYDROXY-PYRROLIDIN-3-YLMETHYL) HETNAM 2 NRI ESTER FORMUL NRI C5 H12 N1 O5 P1 RESIDUE NRM 32 CONECT C1 3 C7 C8 C10 CONECT N1 3 C5 C11 HN1 CONECT S1 2 N6 C11 CONECT C2 3 C3 N3 H2 CONECT N2 2 C6 C9 CONECT C3 3 C2 N7 H3 CONECT N3 3 C2 C6 C7 CONECT N4 3 N5 C10 HN4 CONECT C5 3 N1 C6 N7 CONECT N5 2 N4 C8 CONECT C6 3 N2 N3 C5 CONECT N6 2 S1 C14 CONECT C7 3 C1 N3 C9 CONECT N7 2 C3 C5 CONECT C8 3 C1 N5 H8 CONECT C9 3 N2 C7 H9 CONECT C10 3 C1 N4 H10 CONECT C11 3 N1 S1 C12 CONECT C12 3 C11 C14 H12 CONECT C13 4 C14 H13 H13A H13B CONECT C14 3 N6 C12 C13 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN4 1 N4 END HET NRM 32 HETNAM NRM N-(3-methylisothiazol-5-yl)-3-(1H-pyrazol-4-yl)imidazo[ HETNAM 2 NRM 1,2-a]pyrazin-8-amine FORMUL NRM C13 H11 N7 S1 RESIDUE NRO 37 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C8 N5 CONECT C8 3 C4 C10 H8 CONECT C10 3 C8 O11 C12 CONECT C14 3 C15 O11 C13 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 C20 H16 CONECT C17 3 C15 C18 H17 CONECT C19 3 C20 C18 H19 CONECT C20 3 C16 C19 C21 CONECT C21 3 C20 O22 O23 CONECT N5 3 C4 O6 O7 CONECT O6 1 N5 CONECT O7 1 N5 CONECT O11 2 C10 C14 CONECT C12 3 C10 C13 H12 CONECT C13 3 C14 C12 H13 CONECT C18 3 C17 C19 H18 CONECT O22 1 C21 CONECT O23 2 C21 HO23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT HO23 1 O23 END HET NRO 37 HETNAM NRO 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid FORMUL NRO C16 H15 N1 O5 RESIDUE NRP 43 CONECT C 3 O OXT CA3 CONECT N 2 CA1 HN CONECT O 1 C CONECT C1 3 N2 N3 CA1 CONECT C2 3 O2 N3 CA2 CONECT N2 2 C1 CA2 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT OXT 2 C HXT CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT CA1 3 N C1 CB1 CONECT CA2 3 C2 N2 CB2 CONECT CA3 4 C N3 HA3 HA3A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CB2 3 CA2 CG2 HB2 CONECT CD1 3 CE1 CG2 HD1 CONECT CD2 3 CE2 CG2 HD2 CONECT CD3 4 CG1 HD3 HD3A HD3B CONECT CD4 4 CG1 HD4 HD4A HD4B CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT CG1 4 CB1 CD3 CD4 HG1 CONECT CG2 3 CB2 CD1 CD2 CONECT HN 1 N CONECT HXT 1 OXT CONECT HOH 1 OH CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HD3B 1 CD3 CONECT HD4 1 CD4 CONECT HD4A 1 CD4 CONECT HD4B 1 CD4 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HG1 1 CG1 END HET NRP 43 HETSYN NRP CHROMOPHORE (LEU-TYR-GLY) HETNAM NRP {4-[(4-hydroxyphenyl)methylidene]-2-[(1E)-3-methylbutan HETNAM 2 NRP imidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid FORMUL NRP C17 H19 N3 O4 RESIDUE NRQ 41 CONECT N1 2 CA1 H2 CONECT CE 4 SD HE1A HE2A HE3 CONECT SD 2 CE CG1 CONECT CG1 4 SD CB1 HG11 HG12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 3 N1 CB1 C1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT OH 2 CZ HOH CONECT CD2 3 CE2 CG2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 OH CE2 CE1 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG2 HD1 CONECT CG2 3 CD2 CD1 CB2 CONECT CB2 3 CG2 CA2 HB2 CONECT CA2 3 N2 CB2 C2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT H2 1 N1 CONECT HE1A 1 CE CONECT HE2A 1 CE CONECT HE3 1 CE CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HOH 1 OH CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HB2 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET NRQ 41 HETSYN NRQ CHROMOPHORE (MET-TYR-GLY) HETNAM NRQ {(4Z)-4-(4-hydroxybenzylidene)-2-[3-(methylthio)propani HETNAM 2 NRQ midoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid FORMUL NRQ C16 H17 N3 O4 S1 RESIDUE NRT 30 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C4' 4 O4' C2' C60 H4' CONECT O4' 2 C4' C14 CONECT C3' 4 C2' C14 H3'1 H3'2 CONECT C2' 4 C4' C3' H2'1 H2'2 CONECT N9 3 C4 C8 H9 CONECT N3 2 C2 C4 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 C60 CONECT C60 4 C4' O6 H601 H602 CONECT C14 4 O4' C3' H141 H142 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H9 1 N9 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H8 1 C8 END HET NRT 30 HETNAM NRT 6-(TETRAHYDRO-2-FURANYLMETHOXY)-9H-PURIN-2-AMINE FORMUL NRT C10 H13 N5 O2 RESIDUE NRU 25 CONECT N1 4 RU HN11 HN1 HN12 CONECT N4 4 RU HN4 HN41 HN42 CONECT N5 4 RU HN5 HN51 HN52 CONECT N2 4 RU HN2 HN21 HN22 CONECT N3 4 RU HN3 HN31 HN32 CONECT N6 4 RU HN6 HN61 HN62 CONECT HN11 1 N1 CONECT HN1 1 N1 CONECT HN12 1 N1 CONECT HN4 1 N4 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN2 1 N2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN6 1 N6 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET NRU 25 HETSYN NRU HEXAAMINORUTHENIUM HETNAM NRU RUTHENIUM (III) HEXAAMINE ION FORMUL NRU H18 N6 Ru1 3+ RESIDUE NS1 100 CONECT C1 4 CM1 CM2 C2 H1 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 C8 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H271 H272 H273 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C33 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 3 C34 C36 H351 CONECT C36 3 C35 CM3 CM4 CONECT CM3 4 C36 HM31 HM32 HM33 CONECT CM4 4 C36 HM41 HM42 HM43 CONECT H1 1 C1 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET NS1 100 HETNAM NS1 15-trans-1,2-dihydroneurosporene FORMUL NS1 C40 H60 RESIDUE NS3 56 CONECT C2 4 C3 C1 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C1 H5 H5A CONECT C1 4 C2 C5 C6 H1 CONECT C6 4 C1 N2 N1 H6 CONECT N2 3 C6 C8 HN2 CONECT N1 3 C6 S1 HN1 CONECT S1 4 N1 O1 O2 C7 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C7 3 S1 C9 C8 CONECT C9 3 C7 C10 H9 CONECT C8 3 N2 C7 C12 CONECT C12 3 C8 C11 H12 CONECT C11 3 C12 C13 C10 CONECT C13 4 C11 H13 H13A H13B CONECT C10 3 C9 C11 S2 CONECT S2 4 C10 O3 O4 N3 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N3 3 S2 C14 C17 CONECT C14 4 N3 C15 H14 H14A CONECT C15 4 C14 N4 H15 H15A CONECT N4 3 C15 C18 C16 CONECT C18 4 N4 H18 H18A H18B CONECT C16 4 N4 C17 H16 H16A CONECT C17 4 N3 C16 H17 H17A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET NS3 56 HETNAM NS3 (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl) HETNAM 2 NS3 sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dio HETNAM 3 NS3 xide FORMUL NS3 C18 H28 N4 O4 S2 RESIDUE NS4 39 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 S1 HN1 CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 C7 CONECT C2 3 C1 C3 O5 CONECT N2 3 O3 C4 O4 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT O3 1 N2 CONECT C4 3 N2 C3 C5 CONECT O4 1 N2 CONECT C5 3 C4 C6 H5 CONECT O5 2 C2 C8 CONECT C6 3 C1 C5 H6 CONECT C7 4 S1 H7 H7A H7B CONECT C8 4 O5 C9 C13 H8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 END HET NS4 39 HETNAM NS4 N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide FORMUL NS4 C13 H18 N2 O5 S1 RESIDUE NS5 100 CONECT C1 4 CM1 CM2 C2 H1 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 C8 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C12 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 4 C15 H161 H162 H163 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H271 H272 H273 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C33 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 3 C34 C36 H351 CONECT C36 3 C35 CM3 CM4 CONECT CM3 4 C36 HM31 HM32 HM33 CONECT CM4 4 C36 HM41 HM42 HM43 CONECT H1 1 C1 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET NS5 100 HETNAM NS5 15-cis-1,2-dihydroneurosporene FORMUL NS5 C40 H60 RESIDUE NS6 54 CONECT C2 4 C3 C1 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C1 H5 H5A CONECT C1 4 C2 C5 C6 H1 CONECT C6 4 C1 C9 N1 H6 CONECT C9 4 C6 C8 H9 H9A CONECT N1 3 C6 S1 HN1 CONECT S1 4 N1 O2 O1 C7 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C7 3 S1 C10 C8 CONECT C10 3 C7 C11 H10 CONECT C8 3 C9 C7 C13 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 S2 CONECT S2 4 C11 O3 O4 N2 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N2 3 S2 C14 C17 CONECT C14 4 N2 C15 H14 H14A CONECT C15 4 C14 N3 H15 H15A CONECT N3 3 C15 C18 C16 CONECT C18 4 N3 H18 H18A H18B CONECT C16 4 N3 C17 H16 H16A CONECT C17 4 N2 C16 H17 H17A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET NS6 54 HETNAM NS6 (3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl] HETNAM 2 NS6 -3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide FORMUL NS6 C18 H27 N3 O4 S2 RESIDUE NS7 57 CONECT C2 4 C3 C1 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C1 H5 H5A CONECT C1 4 C2 C5 C6 H1 CONECT C6 4 C1 C9 N1 H6 CONECT C9 4 C6 C8 H9 H9A CONECT N1 3 C6 S1 HN1 CONECT S1 4 N1 O1 O2 C7 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C7 3 S1 C10 C8 CONECT C10 3 C7 C11 H10 CONECT C8 3 C9 C7 C13 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C14 C11 CONECT C14 4 C12 H14 H14A H14B CONECT C11 3 C10 C12 S2 CONECT S2 4 C11 O3 O4 N2 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N2 3 S2 C15 C18 CONECT C15 4 N2 C16 H15 H15A CONECT C16 4 C15 N3 H16 H16A CONECT N3 3 C16 C19 C17 CONECT C19 4 N3 H19 H19A H19B CONECT C17 4 N3 C18 H17 H17A CONECT C18 4 N2 C17 H18 H18A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET NS7 57 HETNAM NS7 (3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl) HETNAM 2 NS7 sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide FORMUL NS7 C19 H29 N3 O4 S2 RESIDUE NS9 55 CONECT N1 2 N2 C9 CONECT N2 3 N1 C3 C7 CONECT C3 3 N2 C4 N10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 N18 CONECT N6 2 C5 C7 CONECT C7 3 N2 N6 C8 CONECT C8 3 C7 C9 C26 CONECT C9 3 N1 C8 H9 CONECT N10 3 C3 C11 HN10 CONECT C11 4 N10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT N18 3 C5 C19 HN18 CONECT C19 4 N18 C20 C23 H19 CONECT C20 4 C19 C21 O25 H20 CONECT C21 4 C20 O22 H21 H21A CONECT O22 2 C21 HO22 CONECT C23 4 C19 O24 H23 H23A CONECT O24 2 C23 HO24 CONECT O25 2 C20 HO25 CONECT C26 4 C8 C27 C28 H26 CONECT C27 4 C26 H27 H27A H27B CONECT C28 4 C26 H28 H28A H28B CONECT H4 1 C4 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HO24 1 O24 CONECT HO25 1 O25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET NS9 55 HETNAM NS9 (2S,3S)-3-{[7-(benzylamino)-3-(1-methylethyl)pyrazolo[1 HETNAM 2 NS9 ,5-a]pyrimidin-5-yl]amino}butane-1,2,4-triol FORMUL NS9 C20 H27 N5 O3 RESIDUE NSA 19 CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT C1 4 CL1 CL2 C2 H1 CONECT C2 3 C1 O1 N1 CONECT O1 1 C2 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 H8 CONECT N1 3 C2 C3 HN1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C8 N1 C4 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H4 1 C4 END HET NSA 19 HETNAM NSA 2,2-DICHLORO-N-PHENYL-ACETAMIDE FORMUL NSA C8 H7 Cl2 N1 O1 RESIDUE NSB 27 CONECT O50 2 S8 H50 CONECT S8 4 O50 O46 O48 C6 CONECT O46 1 S8 CONECT O48 1 S8 CONECT C6 4 S8 C4 H61 H62 CONECT C4 4 C6 C2 H41 H42 CONECT C2 4 C4 N1 H21 H22 CONECT N1 4 C2 C20 C18 C16 CONECT C20 4 N1 H201 H202 H203 CONECT C18 4 N1 H181 H182 H183 CONECT C16 4 N1 H161 H162 H163 CONECT H50 1 O50 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET NSB 27 HETNAM NSB N,N,N-TRIMETHYL-3-SULFOPROPAN-1-AMINIUM FORMUL NSB C6 H16 N1 O3 S1 1+ RESIDUE NSC 48 CONECT C12 3 C3 C11 H12 CONECT C3 3 C12 C2 C4 CONECT C2 3 C3 N1 C7 CONECT N1 3 C2 HN11 HN12 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C8 N5 CONECT C8 4 C6 H81 H82 H83 CONECT N5 2 C6 C4 CONECT C4 3 C3 N5 C9 CONECT C9 3 C4 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 N13 CONECT N13 3 C11 C14 H13 CONECT C14 3 N13 O28 N15 CONECT O28 1 C14 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C17 C27 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C24 C19 CONECT C24 3 C18 N25 C23 CONECT N25 3 C24 H251 H252 CONECT C23 3 C24 C21 H23 CONECT C21 3 C23 C20 N22 CONECT C20 4 C21 H201 H202 H203 CONECT N22 2 C21 C19 CONECT C19 3 C18 N22 C26 CONECT C26 3 C19 C27 H26 CONECT C27 3 C16 C26 H27 CONECT H12 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 N13 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H23 1 C23 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H26 1 C26 CONECT H27 1 C27 END HET NSC 48 HETNAM NSC N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA FORMUL NSC C21 H20 N6 O1 RESIDUE NSD 26 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 HN1 HN1A CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C3 C4 H7 CONECT C3 4 C2 N2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N2 C5 H4 H17 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 H6 H6A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H7 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H4 1 C4 CONECT H17 1 C4 END HET NSD 26 HETNAM NSD N-(3-aminopropyl)propane-1,3-diamine FORMUL NSD C6 H17 N3 RESIDUE NSE 27 CONECT C4 2 N1 C3 CONECT C14 3 C13 N4 H1 CONECT C5 3 C8 C3 H2 CONECT C6 3 C8 C2 H3 CONECT C11 3 C9 N2 N3 CONECT C7 3 C8 N2 O1 CONECT C8 3 C5 C6 C7 CONECT C9 3 C11 C10 C12 CONECT C10 3 C9 N4 H4 CONECT C12 3 C9 C13 H5 CONECT C13 3 C14 C12 H6 CONECT N1 1 C4 CONECT N2 2 C11 C7 CONECT C3 3 C4 C5 C1 CONECT N3 2 C11 O1 CONECT N4 2 C14 C10 CONECT O1 2 C7 N3 CONECT C2 3 C6 C1 H7 CONECT C1 3 C3 C2 H8 CONECT H1 1 C14 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C2 CONECT H8 1 C1 END HET NSE 27 HETSYN NSE NS9283 HETNAM NSE 3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile FORMUL NSE C14 H8 N4 O1 RESIDUE NSI 63 CONECT O52 1 S48 CONECT S48 4 O52 O50 C51 N17 CONECT O50 1 S48 CONECT C51 3 S48 C55 C54 CONECT C55 3 C51 C56 H55 CONECT C56 3 C55 C53 H56 CONECT C53 3 C56 C57 H53 CONECT C57 3 C53 C54 H57 CONECT C54 3 C51 C57 H54 CONECT N17 3 S48 C15 HN17 CONECT C15 3 N17 O16 C13 CONECT O16 1 C15 CONECT C13 3 C15 N10 C7 CONECT N10 3 C13 C12 C6 CONECT C12 4 N10 C34 H121 H122 CONECT C34 3 C12 C37 C36 CONECT C37 3 C34 C38 H37 CONECT C38 3 C37 C35 H38 CONECT C36 3 C34 C39 H36 CONECT C39 3 C36 C43 C35 CONECT C43 4 C39 F47 F46 F45 CONECT F47 1 C43 CONECT F46 1 C43 CONECT F45 1 C43 CONECT C35 3 C38 C39 H35 CONECT C6 3 N10 C2 C3 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 C4 H5 CONECT C4 3 C5 C1 H4 CONECT C1 3 C4 C3 H1 CONECT C7 3 C13 C3 C14 CONECT C3 3 C6 C1 C7 CONECT C14 3 C7 C20 C19 CONECT C20 3 C14 C21 H20 CONECT C21 3 C20 C18 H21 CONECT C19 3 C14 C22 H19 CONECT C22 3 C19 C18 H22 CONECT C18 3 C21 C22 O27 CONECT O27 2 C18 C28 CONECT C28 4 O27 H281 H282 H283 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H57 1 C57 CONECT H54 1 C54 CONECT HN17 1 N17 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET NSI 63 HETNAM NSI 3-(4-METHOXYPHENYL)-N-(PHENYLSULFONYL)-1-[3-(TRIFLUOROM HETNAM 2 NSI ETHYL)BENZYL]-1H-INDOLE-2-CARBOXAMIDE FORMUL NSI C30 H23 F3 N2 O4 S1 RESIDUE NSK 35 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT O3 1 C4 CONECT C4 3 C3 O3 N1 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C7 H5 CONECT C6 3 C5 O4 O5 CONECT O4 1 C6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N2 H101 H102 CONECT N2 3 C10 HN21 HN22 CONECT O5 2 C6 HO5 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO5 1 O5 END HET NSK 35 HETSYN NSK N~2~-(3-CARBOXYPROPANOYL)-L-LYSINE HETNAM NSK N-SUCCINYL LYSINE FORMUL NSK C10 H18 N2 O5 RESIDUE NSM 6 CONECT O1 1 N CONECT N 2 O1 C1 CONECT C1 4 N H11 H12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET NSM 6 HETNAM NSM NITROSOMETHANE FORMUL NSM C1 H3 N1 O1 RESIDUE NSN 25 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 O1 N3 CONECT O1 1 C3 CONECT N1 3 C2 C4 HN1 CONECT C4 4 N1 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 O2 O3 CONECT O2 1 C6 CONECT O3 1 C6 CONECT C7 3 C4 N2 O4 CONECT N2 3 C7 HN21 HN22 CONECT O4 1 C7 CONECT N3 3 C3 HN31 HN32 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET NSN 25 HETNAM NSN N~2~-(2-AMINO-1-METHYL-2-OXOETHYLIDENE)ASPARAGINATE FORMUL NSN C7 H11 N3 O4 RESIDUE NSP 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CP HCA1 HCA2 CONECT CP 3 CA CQ1 CQ2 CONECT CQ1 3 CP NR1 HQ1 CONECT CQ2 3 CP NQ2 NR2 CONECT NR1 2 CQ1 CS CONECT NQ2 3 CQ2 HQ21 HQ22 CONECT NR2 2 CQ2 CS CONECT CS 3 NR1 NR2 CS1 CONECT CS1 4 CS HS11 HS12 HS13 CONECT HN1 1 N CONECT HN2 1 N CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HQ1 1 CQ1 CONECT HQ21 1 NQ2 CONECT HQ22 1 NQ2 CONECT HS11 1 CS1 CONECT HS12 1 CS1 CONECT HS13 1 CS1 END HET NSP 20 HETNAM NSP 5-(AMINOMETHYL)-2-METHYLPYRIMIDIN-4-AMINE FORMUL NSP C6 H10 N4 RESIDUE NSS 52 CONECT OAX 1 SBE CONECT SBE 4 OAX OAY NAT O5' CONECT OAY 1 SBE CONECT NAT 3 SBE C HAT CONECT C 3 NAT O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 4 CA HN1 HN2 HN3 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT O5' 2 SBE C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT HAT 1 NAT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H3 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 END HET NSS 52 HETSYN NSS ASN-SA HETNAM NSS 5'-O-[N-(L-ASPARAGINYL)SULFAMOYL]ADENOSINE FORMUL NSS C14 H21 N8 O8 S1 1+ RESIDUE NST 29 CONECT N1 3 C2 S13 HN1 CONECT C2 3 N1 C3 C4 CONECT C3 3 C2 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C7 N2 CONECT C7 3 C5 C6 H7 CONECT N2 3 C6 O1 O2 CONECT S13 4 N1 C15 O16 O17 CONECT C15 3 S13 C18 C19 CONECT O16 1 S13 CONECT O17 1 S13 CONECT C18 3 C15 S20 C21 CONECT C19 3 C15 C22 H19 CONECT S20 2 C18 C22 CONECT C21 3 C18 O23 O24 CONECT C22 3 C19 S20 H22 CONECT O23 2 C21 H23 CONECT O24 1 C21 CONECT O1 1 N2 CONECT O2 1 N2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 O23 END HET NST 29 HETNAM NST 3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACI HETNAM 2 NST D FORMUL NST C11 H8 N2 O6 S2 RESIDUE NSX 135 CONECT C1 4 C2 C7 H1 H1A CONECT C2 3 C1 O3 N16 CONECT O3 1 C2 CONECT C4 3 C5 C9 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C13 C15 H10 CONECT C11 3 C12 C13 H11 CONECT C12 3 C4 C11 C14 CONECT C13 3 C10 C11 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C2 C17 HN16 CONECT C17 4 N16 C18 C20 H17 CONECT C18 3 C17 O19 N29 CONECT O19 1 C18 CONECT C20 4 C17 C69 H20 H20A CONECT C22 4 C23 C68 H22 H22A CONECT C23 3 C22 C24 C25 CONECT C24 3 C23 C26 H24 CONECT C25 3 C23 C27 H25 CONECT C26 3 C24 C28 H26 CONECT C27 3 C25 C28 H27 CONECT C28 3 C26 C27 C62 CONECT N29 3 C18 C30 HN29 CONECT C30 4 N29 C31 C38 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT N34 3 C33 C35 HN34 CONECT C35 3 N34 N36 N37 CONECT N36 2 C35 HN36 CONECT N37 3 C35 HN37 HN3A CONECT C38 3 C30 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 HN40 CONECT C41 4 N40 C42 C44 H41 CONECT C42 3 C41 O43 N60 CONECT O43 1 C42 CONECT C44 4 C41 C45 H44 H44A CONECT C45 3 C44 C46 C47 CONECT C46 3 C45 C48 H46 CONECT C47 3 C45 C49 H47 CONECT C48 3 C46 C50 H48 CONECT C49 3 C47 C50 H49 CONECT C50 3 C48 C49 O51 CONECT O51 2 C50 HO51 CONECT C52 3 C53 C57 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C52 C56 H57 CONECT C58 4 C52 C59 H58 H58A CONECT C59 4 C58 N60 H59 H59A CONECT N60 3 C42 C59 HN60 CONECT C62 3 C28 C63 C64 CONECT C63 3 C62 C65 H63 CONECT C64 3 C62 C66 H64 CONECT C65 3 C63 C67 H65 CONECT C66 3 C64 C67 H66 CONECT C67 3 C65 C66 H67 CONECT C68 3 C22 N72 O73 CONECT C69 4 C20 C70 H69 H69A CONECT C70 4 C69 C71 H70 H70A CONECT C71 4 C70 N72 H71 H71A CONECT N72 3 C68 C71 HN72 CONECT O73 1 C68 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN34 1 N34 CONECT HN36 1 N36 CONECT HN37 1 N37 CONECT HN3A 1 N37 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT HO51 1 O51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT HN60 1 N60 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H69 1 C69 CONECT H70 1 C70 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT HN72 1 N72 CONECT H69A 1 C69 CONECT H70A 1 C70 END HET NSX 135 HETNAM NSX N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N- HETNAM 2 NSX (2-phenylethyl)-L-tyrosinamide FORMUL NSX C57 H64 N8 O6 RESIDUE NSY 134 CONECT C1 4 C2 C7 H1 H1A CONECT C2 3 C1 O3 N16 CONECT O3 1 C2 CONECT C4 3 C5 C9 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C13 C15 H10 CONECT C11 3 C12 C13 H11 CONECT C12 3 C4 C11 C14 CONECT C13 3 C10 C11 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C2 C17 HN16 CONECT C17 4 N16 C18 C20 H17 CONECT C18 3 C17 O19 N29 CONECT O19 1 C18 CONECT C20 4 C17 C69 H20 H20A CONECT C22 4 C23 C68 H22 H22A CONECT C23 3 C22 C24 C25 CONECT C24 3 C23 C26 H24 CONECT C25 3 C23 C27 H25 CONECT C26 3 C24 C28 H26 CONECT C27 3 C25 C28 H27 CONECT C28 3 C26 C27 C62 CONECT N29 3 C18 C30 HN29 CONECT C30 4 N29 C31 C38 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT N34 3 C33 C35 HN34 CONECT C35 3 N34 N36 N37 CONECT N36 3 C35 HN36 HN3A CONECT N37 2 C35 HN37 CONECT C38 3 C30 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 HN40 CONECT C41 4 N40 C42 C44 H41 CONECT C42 3 C41 O43 N60 CONECT O43 1 C42 CONECT C44 4 C41 C45 H44 H44A CONECT C45 3 C44 C46 C47 CONECT C46 3 C45 C48 H46 CONECT C47 3 C45 C49 H47 CONECT C48 3 C46 C50 H48 CONECT C49 3 C47 C50 H49 CONECT C50 3 C48 C49 H50 CONECT C52 3 C53 C57 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C52 C56 H57 CONECT C58 4 C52 C59 H58 H58A CONECT C59 4 C58 N60 H59 H59A CONECT N60 3 C42 C59 HN60 CONECT C62 3 C28 C63 C64 CONECT C63 3 C62 C65 H63 CONECT C64 3 C62 C66 H64 CONECT C65 3 C63 C67 H65 CONECT C66 3 C64 C67 H66 CONECT C67 3 C65 C66 H67 CONECT C68 3 C22 N72 O73 CONECT C69 4 C20 C70 H69 H69A CONECT C70 4 C69 C71 H70 H70A CONECT C71 4 C70 N72 H71 H71A CONECT N72 3 C68 C71 HN72 CONECT O73 1 C68 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN34 1 N34 CONECT HN36 1 N36 CONECT HN3A 1 N36 CONECT HN37 1 N37 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT HN60 1 N60 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H69 1 C69 CONECT H70 1 C70 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT HN72 1 N72 CONECT H69A 1 C69 CONECT H70A 1 C70 END HET NSY 134 HETNAM NSY N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N- HETNAM 2 NSY (2-phenylethyl)-L-phenylalaninamide FORMUL NSY C57 H64 N8 O5 RESIDUE NSZ 102 CONECT C1 4 C2 C7 H11 H21 CONECT C2 3 C1 O3 N16 CONECT O3 1 C2 CONECT C4 3 C5 C9 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C13 C15 H10 CONECT C11 3 C12 C13 H11A CONECT C12 3 C4 C11 C14 CONECT C13 3 C10 C11 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N16 3 C2 C17 HN16 CONECT C17 4 N16 C18 C20 H17 CONECT C18 3 C17 O19 N29 CONECT O19 1 C18 CONECT C20 4 C17 SG2 H120 H220 CONECT C22 4 SG2 H122 H222 H322 CONECT N29 3 C18 C30 HN29 CONECT C30 4 N29 C31 C38 H30 CONECT C31 4 C30 C32 H131 H231 CONECT C32 4 C31 C33 H132 H232 CONECT C33 4 C32 N34 H133 H233 CONECT N34 3 C33 C35 HN34 CONECT C35 3 N34 N36 N37 CONECT N36 3 C35 H136 H236 CONECT N37 2 C35 H137 CONECT C38 3 C30 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 HN40 CONECT C41 4 N40 C42 C44 H41 CONECT C42 3 C41 O43 N60 CONECT O43 1 C42 CONECT C44 4 C41 C45 H144 H244 CONECT C45 3 C44 C46 C47 CONECT C46 3 C45 C48 H46 CONECT C47 3 C45 C49 H47 CONECT C48 3 C46 C50 H48 CONECT C49 3 C47 C50 H49 CONECT C50 3 C48 C49 H50 CONECT C52 3 C53 C57 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C52 C56 H57 CONECT C58 4 C52 C59 H58 H58A CONECT C59 4 C58 N60 H59 H59A CONECT N60 3 C42 C59 HN60 CONECT SG2 2 C20 C22 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H122 1 C22 CONECT H222 1 C22 CONECT H322 1 C22 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H132 1 C32 CONECT H232 1 C32 CONECT H133 1 C33 CONECT H233 1 C33 CONECT HN34 1 N34 CONECT H136 1 N36 CONECT H236 1 N36 CONECT H137 1 N37 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H144 1 C44 CONECT H244 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT HN60 1 N60 CONECT H58A 1 C58 CONECT H59A 1 C59 END HET NSZ 102 HETNAM NSZ N-(biphenyl-4-ylacetyl)-S-methyl-L-cysteinyl-D-arginyl- HETNAM 2 NSZ N-(2-phenylethyl)-L-phenylalaninamide FORMUL NSZ C41 H49 N7 O4 S1 RESIDUE NT 57 CONECT C1 3 N1 N2 N3 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT N3 3 C1 C2 HN3 CONECT C2 4 N3 C3 H21 H22 CONECT C3 3 C2 O1 N4 CONECT O1 1 C3 CONECT N4 3 C3 C4 HN4 CONECT C4 3 N4 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N5 C9 CONECT N5 3 C6 C8 C7 CONECT C8 4 N5 H81 H82 H83 CONECT C7 3 C4 N5 H7 CONECT C9 3 C6 O2 N6 CONECT O2 1 C9 CONECT N6 3 C9 C10 HN6 CONECT C10 3 N6 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N7 C15 CONECT N7 3 C12 C14 C13 CONECT C14 4 N7 H141 H142 H143 CONECT C13 3 C10 N7 H13 CONECT C15 3 C12 O3 N8 CONECT O3 1 C15 CONECT N8 3 C15 C16 HN8 CONECT C16 4 N8 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 N9 N10 CONECT N9 2 C18 HN9 CONECT N10 3 C18 HN01 HN02 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H7 1 C7 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H13 1 C13 CONECT HN8 1 N8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN9 1 N9 CONECT HN01 1 N10 CONECT HN02 1 N10 END HET NT 57 HETNAM NT NETROPSIN FORMUL NT C18 H26 N10 O3 RESIDUE NT1 213 CONECT C10 4 C11 C16 H101 H102 CONECT C11 4 C10 O12 C13 H11 CONECT O12 2 C11 C1C CONECT C13 4 C11 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 H151 H152 H153 CONECT C16 4 C10 O17 C19 H16 CONECT O17 2 C16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C19 4 C16 O1A C1C H19 CONECT O1A 2 C19 C1B CONECT C1B 4 O1A H1B1 H1B2 H1B3 CONECT C1C 4 O12 C19 O1D H1C CONECT O1D 2 C1C C20 CONECT C20 4 O1D C21 C26 H20 CONECT C21 4 C20 O22 C23 H21 CONECT O22 2 C21 C2C CONECT C23 4 C21 O24 H231 H232 CONECT C26 4 C20 O27 C29 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 H281 H282 H283 CONECT C29 4 C26 O2A C2C H29 CONECT O2A 2 C29 C2B CONECT C2B 4 O2A H2B1 H2B2 H2B3 CONECT C2C 4 O22 C29 O30 H2C CONECT O24 2 C23 C25 CONECT C25 4 O24 H251 H252 H253 CONECT O30 2 C2C C32 CONECT C32 4 O30 C33 C3B H32 CONECT C33 4 C32 O34 C35 H33 CONECT O34 2 C33 C3H CONECT C35 4 C33 O36 H351 H352 CONECT O36 2 C35 S37 CONECT S37 4 O36 O38 O39 O3A CONECT O38 2 S37 H38 CONECT O39 1 S37 CONECT O3A 1 S37 CONECT C3B 4 C32 O3C C3E H3B CONECT O3C 2 C3B C3D CONECT C3D 4 O3C H3D1 H3D2 H3D3 CONECT C3E 4 C3B O3F C3H H3E CONECT O3F 2 C3E C3G CONECT C3G 4 O3F H3G1 H3G2 H3G3 CONECT C3H 4 O34 C3E O3I H3H CONECT O3I 2 C3H C40 CONECT C40 4 O3I C41 C46 H40 CONECT C41 4 C40 O42 C43 H41 CONECT O42 2 C41 C4C CONECT C43 4 C41 O44 O45 H43 CONECT O44 2 C43 H44 CONECT O45 2 C43 H45 CONECT C46 4 C40 O47 C49 H46 CONECT O47 2 C46 C48 CONECT C48 4 O47 H481 H482 H483 CONECT C49 4 C46 O4A C4C H49 CONECT O4A 2 C49 C4B CONECT C4B 4 O4A H4B1 H4B2 H4B3 CONECT C4C 4 O42 C49 O4D H4C CONECT O4D 2 C4C C50 CONECT C50 4 O4D C51 C59 H50 CONECT C51 4 C50 O52 C53 H51 CONECT O52 2 C51 C5L CONECT C53 4 C51 O54 H531 H532 CONECT O54 2 C53 S55 CONECT S55 4 O54 O56 O57 O58 CONECT O56 2 S55 H56 CONECT O57 1 S55 CONECT O58 1 S55 CONECT C59 4 C50 O5A C5F H59 CONECT O5A 2 C59 S5B CONECT S5B 4 O5A O5C O5D O5E CONECT O5C 2 S5B H5C CONECT O5D 1 S5B CONECT O5E 1 S5B CONECT C5F 4 C59 O5G C5L H5F CONECT O5G 2 C5F S5H CONECT S5H 4 O5G O5I O5J O5K CONECT O5I 2 S5H H5I CONECT O5J 1 S5H CONECT O5K 1 S5H CONECT C5L 4 O52 C5F O5M H5L CONECT O5M 2 C5L C60 CONECT C60 4 O5M C61 C66 H60 CONECT C61 4 C60 O62 C63 H61 CONECT O62 2 C61 C6C CONECT C63 4 C61 O64 O65 H63 CONECT O64 2 C63 H64 CONECT O65 2 C63 H65 CONECT C66 4 C60 O67 C69 H66 CONECT O67 2 C66 C68 CONECT C68 4 O67 H681 H682 H683 CONECT C69 4 C66 O6A C6C H69 CONECT O6A 2 C69 C6B CONECT C6B 4 O6A H6B1 H6B2 H6B3 CONECT C6C 4 O62 C69 O6D H6C CONECT O6D 2 C6C C70 CONECT C70 4 O6D C71 C79 H70 CONECT C71 4 C70 O72 C73 H71 CONECT O72 2 C71 C7I CONECT C73 4 C71 O74 H731 H732 CONECT O74 2 C73 S75 CONECT S75 4 O74 O76 O77 O78 CONECT O76 2 S75 H76 CONECT O77 1 S75 CONECT O78 1 S75 CONECT C79 4 C70 O7A C7C H79 CONECT O7A 2 C79 C7B CONECT C7B 4 O7A H7B1 H7B2 H7B3 CONECT C7C 4 C79 O7D C7I H7C CONECT O7D 2 C7C S7E CONECT S7E 4 O7D O7F O7G O7H CONECT O7F 2 S7E H7F CONECT O7G 1 S7E CONECT O7H 1 S7E CONECT C7I 4 O72 C7C H7I1 H7I2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H1C 1 C1C CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H29 1 C29 CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2B3 1 C2B CONECT H2C 1 C2C CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H38 1 O38 CONECT H3B 1 C3B CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3D3 1 C3D CONECT H3E 1 C3E CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H3G3 1 C3G CONECT H3H 1 C3H CONECT H40 1 C40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 O44 CONECT H45 1 O45 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H49 1 C49 CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4B3 1 C4B CONECT H4C 1 C4C CONECT H50 1 C50 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H56 1 O56 CONECT H59 1 C59 CONECT H5C 1 O5C CONECT H5F 1 C5F CONECT H5I 1 O5I CONECT H5L 1 C5L CONECT H60 1 C60 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H64 1 O64 CONECT H65 1 O65 CONECT H66 1 C66 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H683 1 C68 CONECT H69 1 C69 CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H6C 1 C6C CONECT H70 1 C70 CONECT H71 1 C71 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H76 1 O76 CONECT H79 1 C79 CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT H7C 1 C7C CONECT H7F 1 O7F CONECT H7I1 1 C7I CONECT H7I2 1 C7I END HET NT1 213 HETNAM NT1 HEPARIN HEPTASACCHARIDE FORMUL NT1 C55 H98 O54 S6 RESIDUE NT2 40 CONECT S81 4 O82 O8Q O8R O8S CONECT O82 2 S81 C83 CONECT C83 4 O82 C84 C8C H83 CONECT C84 4 C83 O85 C86 H84 CONECT O85 2 C84 C8O CONECT C86 4 C84 O87 H861 H862 CONECT O87 2 C86 S88 CONECT C8C 4 C83 O8D C8I H8C CONECT O8D 2 C8C S8E CONECT C8I 4 C8C O8J C8O H8I CONECT O8J 2 C8I S8K CONECT C8O 4 O85 C8I O8P H8O CONECT O8P 2 C8O H8P CONECT S88 4 O87 O8A O8B O89 CONECT O8A 1 S88 CONECT O8B 1 S88 CONECT O89 2 S88 H89 CONECT O8Q 1 S81 CONECT O8R 1 S81 CONECT O8S 2 S81 H8S CONECT S8E 4 O8D O8F O8G O8H CONECT O8F 1 S8E CONECT O8G 1 S8E CONECT O8H 2 S8E H8H CONECT S8K 4 O8J O8L O8M O8N CONECT O8L 1 S8K CONECT O8M 1 S8K CONECT O8N 2 S8K H8N CONECT H83 1 C83 CONECT H84 1 C84 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H8C 1 C8C CONECT H8I 1 C8I CONECT H8O 1 C8O CONECT H8P 1 O8P CONECT H89 1 O89 CONECT H8S 1 O8S CONECT H8H 1 O8H CONECT H8N 1 O8N END HET NT2 40 HETNAM NT2 2,3,4,6-TETRA-O-SULFOHEXOPYRANOSE FORMUL NT2 C6 H12 O18 S4 RESIDUE NT4 66 CONECT N1 3 C7 C8 H1 CONECT N3 2 C26 H2 CONECT C4 3 C5 O3 C3 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C7 C1 CONECT C7 3 N1 C6 O1 CONECT C8 4 N1 C21 C25 H4 CONECT C10 3 C20 O3 C16 CONECT C13 3 C12 C27 C14 CONECT C15 3 C9 C14 H5 CONECT C17 3 C16 C18 H6 CONECT C20 3 C10 C19 H7 CONECT C21 4 C8 C22 H8 H9 CONECT C22 4 C21 C23 H10 H11 CONECT C24 4 C23 C25 H12 H13 CONECT C26 3 N3 C18 N4 CONECT O1 1 C7 CONECT C23 4 C22 C24 N2 H14 CONECT N2 3 C23 H15 H16 CONECT C25 4 C8 C24 H18 H19 CONECT O3 2 C4 C10 CONECT C16 3 C10 C17 H20 CONECT C18 3 C17 C26 C19 CONECT N4 3 C26 H21 H22 CONECT C19 3 C20 C18 H23 CONECT C3 3 C4 C2 H24 CONECT C2 3 C3 C1 O2 CONECT C1 3 C6 C2 H25 CONECT O2 2 C2 C9 CONECT C9 3 C15 O2 C11 CONECT C11 3 C9 C12 H26 CONECT C12 3 C13 C11 H27 CONECT C27 3 C13 N5 N6 CONECT N5 3 C27 H28 H29 CONECT N6 2 C27 H30 CONECT C14 3 C13 C15 H31 CONECT H1 1 N1 CONECT H2 1 N3 CONECT H3 1 C5 CONECT H4 1 C8 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C20 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C23 CONECT H15 1 N2 CONECT H16 1 N2 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C16 CONECT H21 1 N4 CONECT H22 1 N4 CONECT H23 1 C19 CONECT H24 1 C3 CONECT H25 1 C1 CONECT H26 1 C11 CONECT H27 1 C12 CONECT H28 1 N5 CONECT H29 1 N5 CONECT H30 1 N6 CONECT H31 1 C14 END HET NT4 66 HETNAM NT4 N-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphen HETNAM 2 NT4 oxy)benzamide FORMUL NT4 C27 H30 N6 O3 RESIDUE NTA 22 CONECT N1 3 C6 C10 C2 CONECT C6 4 N1 C7 H61 H62 CONECT C10 4 N1 C11 H101 H102 CONECT C2 4 N1 C3 H21 H22 CONECT C7 3 C6 O8 O9 CONECT O8 2 C7 HO8 CONECT O9 1 C7 CONECT C3 3 C2 O4 O5 CONECT C11 3 C10 O12 O13 CONECT O12 2 C11 HO12 CONECT O13 1 C11 CONECT O4 2 C3 HO4 CONECT O5 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO8 1 O8 CONECT HO12 1 O12 CONECT HO4 1 O4 END HET NTA 22 HETNAM NTA NITRILOTRIACETIC ACID FORMUL NTA C6 H9 N1 O6 RESIDUE NTB 16 CONECT N 3 C HN1 HN2 CONECT C 4 N C1 C2 C3 CONECT C1 4 C H11 H12 H13 CONECT C2 4 C H21 H22 H23 CONECT C3 4 C H31 H32 H33 CONECT HN1 1 N CONECT HN2 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET NTB 16 HETNAM NTB TERTIARY-BUTYLAMINE FORMUL NTB C4 H11 N1 RESIDUE NTC 20 CONECT N1 3 O1 O2 C2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O7 C4 C6 CONECT O7 2 C3 HO7 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO7 1 O7 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NTC 20 HETNAM NTC 2-HYDROXY-2-NITROMETHYL SUCCINIC ACID FORMUL NTC C5 H7 N1 O7 RESIDUE NTD 33 CONECT O1 1 C5 CONECT C5 3 O1 C2 C6 CONECT C2 4 C5 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C1 H41 H42 CONECT C1 3 C4 O5 C6 CONECT O5 1 C1 CONECT C6 3 C5 C1 C7 CONECT C7 3 C6 O7 C8 CONECT O7 2 C7 HO7 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C14 C10 CONECT C14 4 C11 F2 F3 F1 CONECT F2 1 C14 CONECT F3 1 C14 CONECT F1 1 C14 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 N CONECT N 3 C9 ON2 ON1 CONECT ON2 1 N CONECT ON1 1 N CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO7 1 O7 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 END HET NTD 33 HETNAM NTD 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE} HETNAM 2 NTD CYCLOHEXANE-1,3-DIONE FORMUL NTD C14 H10 F3 N1 O5 RESIDUE NTE 77 CONECT N 3 FE C1C C4C CONECT FE 4 N NA NB ND CONECT O1 1 NC CONECT O2 1 NC CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 O1 O2 CBB CONECT ND 3 FE C1D C4D CONECT C1A 3 NA C2A CHA CONECT O1A 2 CGA H1 CONECT C1B 3 NB C2B CHB CONECT C1C 3 N C2C CHC CONECT C1D 3 ND C2D CHD CONECT O1D 1 CGD CONECT C2A 3 C1A C3A CAA CONECT O2A 1 CGA CONECT C2B 3 C1B C3B CMB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT O2D 2 CGD H2 CONECT C3A 3 C2A C4A CMA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 3 NB C3B CHC CONECT C4C 3 N C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 3 C3B CBB HAB CONECT CAC 3 C3C CBC HAC CONECT CAD 4 C3D CBD HAD HADA CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 3 NC CAB HBB CONECT CBC 3 CAC HBC HBCA CONECT CBD 4 CAD CGD HBD HBDA CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C4A HHB CONECT CHC 3 C1C C4B HHC CONECT CHD 3 C1D C4C HHD CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT H1 1 O1A CONECT H2 1 O2D CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD END HET NTE 77 HETSYN NTE Nitriheme HETNAM NTE [3,3'-{7-ethenyl-3,8,13,17-tetramethyl-12-[(E)-2-nitroe HETNAM 2 NTE thenyl]porphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~ HETNAM 3 NTE 24~}dipropanoato(2-)]iron FORMUL NTE C34 H31 Fe1 N5 O6 RESIDUE NTF 30 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 N1 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 F1 F2 F3 CONECT F1 1 C8 CONECT F2 1 C8 CONECT F3 1 C8 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET NTF 30 HETNAM NTF N-TRIFLURO-ACETYL-BETA-D-GLUCOPYRANOSYLAMINE FORMUL NTF C8 H12 F3 N1 O6 RESIDUE NTH 57 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 H10 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 C20 CONECT C18 4 C13 H181 H182 H183 CONECT C20 3 O17 O20 C22 CONECT O20 1 C20 CONECT C21 4 C22 C23 H221 H222 CONECT C22 4 C20 C21 H211 H212 CONECT C23 3 C21 O23 O24 CONECT O23 1 C23 CONECT O24 2 C23 H24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H221 1 C21 CONECT H222 1 C21 CONECT H211 1 C22 CONECT H212 1 C22 CONECT H24 1 O24 END HET NTH 57 HETNAM NTH SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,1 HETNAM 2 NTH 2,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANT HETNAM 3 NTH HREN-17-YL) ESTER FORMUL NTH C22 H30 O5 RESIDUE NTI 30 CONECT S 2 C7 C9 CONECT C1 3 C2 C3 C4 CONECT N1 3 C3 C7 HN1 CONECT O1 2 C2 C11 CONECT C2 3 C1 O1 C5 CONECT N2 2 C7 C10 CONECT O2 1 C3 CONECT C3 3 C1 N1 O2 CONECT N3 3 O4 O5 C9 CONECT O3 1 C11 CONECT C4 3 C1 C6 H4 CONECT O4 1 N3 CONECT C5 3 C2 C8 H5 CONECT O5 1 N3 CONECT C6 3 C4 C8 H6 CONECT C7 3 S N1 N2 CONECT C8 3 C5 C6 H8 CONECT C9 3 S N3 C10 CONECT C10 3 N2 C9 H10 CONECT C11 3 O1 O3 C12 CONECT C12 4 C11 H12 H12A H12B CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET NTI 30 HETNAM NTI 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate FORMUL NTI C12 H9 N3 O5 S1 RESIDUE NTJ 20 CONECT O1 1 P1 CONECT P1 4 O1 N1 O2 HP1 CONECT N1 3 P1 C2 C1 CONECT C2 4 N1 H2C1 H2C2 H2C3 CONECT C1 4 N1 H1C1 H1C2 H1C3 CONECT O2 2 P1 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT HP1 1 P1 END HET NTJ 20 HETNAM NTJ R-ETHYL N,N-DIMETHYLPHOSPHONAMIDATE FORMUL NTJ C4 H12 N1 O2 P1 RESIDUE NTM 17 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 3 C2 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT C8 3 C3 O3 O4 CONECT O3 1 C8 CONECT O4 2 C8 HO4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET NTM 17 HETNAM NTM QUINOLINIC ACID FORMUL NTM C7 H5 N1 O4 RESIDUE NTN 16 CONECT NZ 3 CI1 HZ1 HZ2 CONECT CI1 3 NZ CI2 NI1 CONECT CI2 3 CI1 CI3 CI6 CONECT NI1 2 CI1 H2 CONECT CI3 3 CI2 CI4 H3 CONECT CI4 3 CI3 NI2 H4 CONECT NI2 2 CI4 CI5 CONECT CI5 3 NI2 CI6 H5 CONECT CI6 3 CI2 CI5 H6 CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT H2 1 NI1 CONECT H3 1 CI3 CONECT H4 1 CI4 CONECT H5 1 CI5 CONECT H6 1 CI6 END HET NTN 16 HETNAM NTN ISONICOTINAMIDINE FORMUL NTN C6 H7 N3 RESIDUE NTO 144 CONECT O10 2 C12 HO10 CONECT C12 4 O10 C13 C1B H12 CONECT C13 4 C12 O14 C15 H13 CONECT O14 2 C13 C1K CONECT C15 4 C13 O16 H151 H152 CONECT O16 2 C15 S17 CONECT S17 4 O16 O18 O19 O1A CONECT O18 2 S17 HO18 CONECT O19 1 S17 CONECT O1A 1 S17 CONECT C1B 4 C12 O1C C1E H1B CONECT O1C 2 C1B HO1C CONECT C1E 4 C1B C1K N1F H1E CONECT S1G 4 O1H O1I O1J N1F CONECT O1H 1 S1G CONECT O1I 1 S1G CONECT O1J 2 S1G HO1J CONECT C1K 4 O14 C1E O1L H1K CONECT O1L 2 C1K C20 CONECT C20 4 O1L C21 C26 H20 CONECT C21 4 C20 O22 C23 H21 CONECT O22 2 C21 C2C CONECT C23 3 C21 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT C26 4 C20 O27 C29 H26 CONECT O27 2 C26 HO27 CONECT C29 4 C26 O2A C2C H29 CONECT O2A 2 C29 HO2A CONECT C2C 4 O22 C29 O2D H2C CONECT O2D 2 C2C C30 CONECT C30 4 O2D C31 C39 H30 CONECT C31 4 C30 O32 C33 H31 CONECT O32 2 C31 C3L CONECT C33 4 C31 O34 H331 H332 CONECT O34 2 C33 S35 CONECT S35 4 O34 O36 O37 O38 CONECT O36 1 S35 CONECT O37 2 S35 HO37 CONECT O38 1 S35 CONECT C39 4 C30 O3A C3F H39 CONECT O3A 2 C39 S3B CONECT S3B 4 O3A O3C O3D O3E CONECT O3C 2 S3B HO3C CONECT O3D 1 S3B CONECT O3E 1 S3B CONECT C3F 4 C39 C3L N3G H3F CONECT S3H 4 O3I O3J O3K N3G CONECT O3I 2 S3H HO3I CONECT O3J 1 S3H CONECT O3K 1 S3H CONECT C3L 4 O32 C3F O3M H3L CONECT O3M 2 C3L C40 CONECT C40 4 O3M C41 C46 H40 CONECT C41 4 C40 O42 C43 H41 CONECT O42 2 C41 C4F CONECT C43 3 C41 O44 O45 CONECT O44 2 C43 HO44 CONECT O45 1 C43 CONECT C46 4 C40 O47 C49 H46 CONECT O47 2 C46 HO47 CONECT C49 4 C46 O4A C4F H49 CONECT O4A 2 C49 S4B CONECT S4B 4 O4A O4C O4D O4E CONECT O4C 2 S4B HO4C CONECT O4D 1 S4B CONECT O4E 1 S4B CONECT C4F 4 O42 C49 O4G H4F CONECT O4G 2 C4F C50 CONECT C50 4 O4G C51 C59 H50 CONECT C51 4 C50 O52 C53 H51 CONECT O52 2 C51 C5L CONECT C53 4 C51 O54 H531 H532 CONECT O54 2 C53 S55 CONECT S55 4 O54 O56 O57 O58 CONECT O56 1 S55 CONECT O57 2 S55 HO57 CONECT O58 1 S55 CONECT C59 4 C50 O5A C5F H59 CONECT O5A 2 C59 HO5A CONECT C5F 4 C59 C5L N5G H5F CONECT S5H 4 O5I O5J O5K N5G CONECT O5I 1 S5H CONECT O5J 1 S5H CONECT O5K 2 S5H HO5K CONECT C5L 4 O52 C5F O5M H5L CONECT O5M 2 C5L C5N CONECT C5N 4 O5M H5N1 H5N2 H5N3 CONECT N5G 3 C5F S5H HN5G CONECT N3G 3 C3F S3H HN3G CONECT N1F 3 C1E S1G HN1F CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO18 1 O18 CONECT H1B 1 C1B CONECT HO1C 1 O1C CONECT H1E 1 C1E CONECT HO1J 1 O1J CONECT H1K 1 C1K CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO24 1 O24 CONECT H26 1 C26 CONECT HO27 1 O27 CONECT H29 1 C29 CONECT HO2A 1 O2A CONECT H2C 1 C2C CONECT H30 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HO37 1 O37 CONECT H39 1 C39 CONECT HO3C 1 O3C CONECT H3F 1 C3F CONECT HO3I 1 O3I CONECT H3L 1 C3L CONECT H40 1 C40 CONECT H41 1 C41 CONECT HO44 1 O44 CONECT H46 1 C46 CONECT HO47 1 O47 CONECT H49 1 C49 CONECT HO4C 1 O4C CONECT H4F 1 C4F CONECT H50 1 C50 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HO57 1 O57 CONECT H59 1 C59 CONECT HO5A 1 O5A CONECT H5F 1 C5F CONECT HO5K 1 O5K CONECT H5L 1 C5L CONECT H5N1 1 C5N CONECT H5N2 1 C5N CONECT H5N3 1 C5N CONECT HN5G 1 N5G CONECT HN3G 1 N3G CONECT HN1F 1 N1F END HET NTO 144 HETNAM NTO TRISULFOAMINO HEPARIN PENTASACCHARIDE FORMUL NTO C31 H53 N3 O49 S8 RESIDUE NTP 160 CONECT O10 2 C11 C12 CONECT C11 4 O10 H111 H112 H113 CONECT C12 4 O10 C13 C1B H12 CONECT C13 4 C12 O14 C15 H13 CONECT O14 2 C13 C1K CONECT C15 4 C13 O16 H151 H152 CONECT O16 2 C15 S17 CONECT S17 4 O16 O18 O19 O1A CONECT O18 2 S17 HO8 CONECT O19 1 S17 CONECT O1A 1 S17 CONECT C1B 4 C12 O1C C1E H1B CONECT O1C 2 C1B C1D CONECT C1D 4 O1C H1D1 H1D2 H1D3 CONECT C1E 4 C1B O1F C1K H1E CONECT O1F 2 C1E S1G CONECT S1G 4 O1F O1H O1I O1J CONECT O1H 1 S1G CONECT O1I 2 S1G HO1 CONECT O1J 1 S1G CONECT C1K 4 O14 C1E O1L H1K CONECT O1L 2 C1K C20 CONECT C20 4 O1L C21 C26 H20 CONECT C21 4 C20 O22 C23 H21 CONECT O22 2 C21 C2C CONECT C23 3 C21 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 H25 CONECT C26 4 C20 O27 C29 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 H281 H282 H283 CONECT C29 4 C26 O2A C2C H29 CONECT O2A 2 C29 C2B CONECT C2B 4 O2A H2B1 H2B2 H2B3 CONECT C2C 4 O22 C29 O2D H2C CONECT O2D 2 C2C C30 CONECT C30 4 O2D C31 C39 H30 CONECT C31 4 C30 O32 C33 H31 CONECT O32 2 C31 C3L CONECT C33 4 C31 O34 H331 H332 CONECT O34 2 C33 S35 CONECT S35 4 O34 O36 O37 O38 CONECT O36 1 S35 CONECT O37 2 S35 HO7 CONECT O38 1 S35 CONECT C39 4 C30 O3A C3F H39 CONECT O3A 2 C39 S3B CONECT S3B 4 O3A O3C O3D O3E CONECT O3C 1 S3B CONECT O3D 2 S3B HO3D CONECT O3E 1 S3B CONECT C3F 4 C39 O3G C3L H3F CONECT O3G 2 C3F S3H CONECT S3H 4 O3G O3I O3J O3K CONECT O3I 2 S3H HO3I CONECT O3J 1 S3H CONECT O3K 1 S3H CONECT C3L 4 O32 C3F O3M H3L CONECT O3M 2 C3L C40 CONECT C40 4 O3M C41 C46 H40 CONECT C41 4 C40 O42 C43 H41 CONECT O42 2 C41 C4F CONECT C43 3 C41 O44 O45 CONECT O44 1 C43 CONECT O45 2 C43 H45 CONECT C46 4 C40 O47 C49 H46 CONECT O47 2 C46 C48 CONECT C48 4 O47 H481 H482 H483 CONECT C49 4 C46 O4A C4F H49 CONECT O4A 2 C49 S4B CONECT S4B 4 O4A O4C O4D O4E CONECT O4C 2 S4B HO4 CONECT O4D 1 S4B CONECT O4E 1 S4B CONECT C4F 4 O42 C49 O4G H4F CONECT O4G 2 C4F C50 CONECT C50 4 O4G C51 C59 H50 CONECT C51 4 C50 O52 C53 H51 CONECT O52 2 C51 C5L CONECT C53 4 C51 O54 H531 H532 CONECT O54 2 C53 S55 CONECT S55 4 O54 O56 O57 O58 CONECT O56 1 S55 CONECT O57 1 S55 CONECT O58 2 S55 H58 CONECT C59 4 C50 O5A C5F H59 CONECT O5A 2 C59 S5B CONECT S5B 4 O5A O5C O5D O5E CONECT O5C 1 S5B CONECT O5D 2 S5B HO5D CONECT O5E 1 S5B CONECT C5F 4 C59 O5G C5L H5F CONECT O5G 2 C5F S5H CONECT S5H 4 O5G O5I O5J O5K CONECT O5I 2 S5H HO5I CONECT O5J 1 S5H CONECT O5K 1 S5H CONECT C5L 4 O52 C5F O5M H5L CONECT O5M 2 C5L C5N CONECT C5N 4 O5M H5N1 H5N2 H5N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO8 1 O18 CONECT H1B 1 C1B CONECT H1D1 1 C1D CONECT H1D2 1 C1D CONECT H1D3 1 C1D CONECT H1E 1 C1E CONECT HO1 1 O1I CONECT H1K 1 C1K CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 O25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H29 1 C29 CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2B3 1 C2B CONECT H2C 1 C2C CONECT H30 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HO7 1 O37 CONECT H39 1 C39 CONECT HO3D 1 O3D CONECT H3F 1 C3F CONECT HO3I 1 O3I CONECT H3L 1 C3L CONECT H40 1 C40 CONECT H41 1 C41 CONECT H45 1 O45 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H49 1 C49 CONECT HO4 1 O4C CONECT H4F 1 C4F CONECT H50 1 C50 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H58 1 O58 CONECT H59 1 C59 CONECT HO5D 1 O5D CONECT H5F 1 C5F CONECT HO5I 1 O5I CONECT H5L 1 C5L CONECT H5N1 1 C5N CONECT H5N2 1 C5N CONECT H5N3 1 C5N END HET NTP 160 HETNAM NTP HEPARIN PENTASACCHARIDE FORMUL NTP C36 H60 O55 S9 RESIDUE NTR 22 CONECT N 3 CA H H2 CONECT CA 4 N CG C HA CONECT CG 3 CA CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ OE3 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OE3 2 CE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HH 1 OH CONECT HE3 1 OE3 CONECT HXT 1 OXT END HET NTR 22 HETNAM NTR META-HYDROXY BETA NOR-TYROSINE FORMUL NTR C8 H9 N1 O4 RESIDUE NTS 27 CONECT C1 3 C2 C9 S1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 S6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT O11 1 S1 CONECT O12 1 S1 CONECT O13 1 S1 CONECT O31 1 S3 CONECT O32 1 S3 CONECT O33 1 S3 CONECT O61 1 S6 CONECT O62 1 S6 CONECT O63 1 S6 CONECT S1 4 C1 O11 O12 O13 CONECT S3 4 C3 O31 O32 O33 CONECT S6 4 C6 O61 O62 O63 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 END HET NTS 27 HETNAM NTS NAPHTHALENE TRISULFONATE FORMUL NTS C10 H5 O9 S3 3- RESIDUE NTU 62 CONECT C2' 4 S1' H2'1 H2'2 H2'3 CONECT S1' 2 C2' C1' CONECT N1 2 C1' C1 CONECT N2 3 C1' HN21 HN22 CONECT C1' 3 S1' N1 N2 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N3 H141 H142 CONECT C4' 4 S2' H4'1 H4'2 H4'3 CONECT S2' 2 C4' C3' CONECT N3 2 C14 C3' CONECT N4 3 C3' HN41 HN42 CONECT C3' 3 S2' N3 N4 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' CONECT HN41 1 N4 CONECT HN42 1 N4 END HET NTU 62 HETNAM NTU N1,N14-BIS((S-METHYL)ISOTHIOUREIDO)TETRADECANE FORMUL NTU C18 H38 N4 S2 RESIDUE NTX 72 CONECT N1 3 C7 C8 H1 CONECT N3 3 C28 H2 H3 CONECT C4 3 C5 O2 C3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 C1 CONECT C7 3 N1 C6 O1 CONECT C8 4 N1 C23 C27 H5 CONECT C10 3 C22 C18 H6 CONECT C13 3 C14 C12 H7 CONECT C15 3 C16 C29 C14 CONECT C17 3 C11 C16 C12 CONECT C20 3 C21 C28 C19 CONECT C21 3 C20 C22 H8 CONECT C22 3 C10 C21 H9 CONECT C24 4 C23 C25 H10 H11 CONECT C26 4 C25 C27 H12 H13 CONECT C28 3 N3 C20 N2 CONECT O1 1 C7 CONECT C23 4 C8 C24 H14 H15 CONECT C25 4 C24 C26 N4 H16 CONECT N4 3 C25 H17 H18 CONECT C27 4 C8 C26 H20 H21 CONECT O2 2 C4 C9 CONECT C9 4 O2 C18 H22 H23 CONECT C18 3 C10 C9 C19 CONECT N2 2 C28 H24 CONECT C19 3 C20 C18 H25 CONECT C3 3 C4 C2 H26 CONECT C2 3 C3 C1 O3 CONECT C1 3 C6 C2 H27 CONECT O3 2 C2 C11 CONECT C11 4 C17 O3 H28 H29 CONECT C16 3 C15 C17 H30 CONECT C29 3 C15 N5 N6 CONECT N5 3 C29 H31 H32 CONECT N6 2 C29 H33 CONECT C14 3 C13 C15 H34 CONECT C12 3 C13 C17 H35 CONECT H1 1 N1 CONECT H2 1 N3 CONECT H3 1 N3 CONECT H4 1 C5 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C21 CONECT H9 1 C22 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C25 CONECT H17 1 N4 CONECT H18 1 N4 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H24 1 N2 CONECT H25 1 C19 CONECT H26 1 C3 CONECT H27 1 C1 CONECT H28 1 C11 CONECT H29 1 C11 CONECT H30 1 C16 CONECT H31 1 N5 CONECT H32 1 N5 CONECT H33 1 N6 CONECT H34 1 C14 CONECT H35 1 C12 END HET NTX 72 HETNAM NTX N-(trans-4-aminocyclohexyl)-3,5-bis[(3-carbamimidoylben HETNAM 2 NTX zyl)oxy]benzamide FORMUL NTX C29 H34 N6 O3 RESIDUE NTY 21 CONECT N 3 CA H HN2 CONECT CA 4 N CG C HA CONECT CG 3 CA CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HXT 1 OXT END HET NTY 21 HETNAM NTY BETA NOR-TYROSINE FORMUL NTY C8 H9 N1 O3 RESIDUE NTZ 24 CONECT C1 3 C2 N1 N21 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N1 3 C1 C5 N17 CONECT N17 2 N1 N18 CONECT N18 2 N17 N21 CONECT N21 2 C1 N18 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET NTZ 24 HETNAM NTZ NOJIRIMYCINE TETRAZOLE FORMUL NTZ C6 H10 N4 O4 RESIDUE NU1 21 CONECT C5 3 O5 C4A C6 CONECT O5 2 C5 HO5 CONECT C4A 3 C5 N4 C8A CONECT N4 2 C4A C3 CONECT C3 3 N4 C9 N2 CONECT C9 4 C3 H91 H92 H93 CONECT N2 3 C3 C1 HN2 CONECT C1 3 N2 O1 C8A CONECT O1 1 C1 CONECT C8A 3 C4A C1 C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT HO5 1 O5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET NU1 21 HETSYN NU1 NU1025 HETNAM NU1 8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLIN-4-ONE FORMUL NU1 C9 H8 N2 O2 RESIDUE NU3 30 CONECT C 3 N O C1 CONECT N 3 C HN HNA CONECT O 1 C CONECT C1 3 C C2 C13 CONECT N1 3 C5 C6 HN1 CONECT O1 2 C10 HO1 CONECT C2 3 C1 C3 H2 CONECT N2 2 C6 C13 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C13 CONECT C6 3 N1 N2 C7 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 O1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C1 N2 C5 CONECT HN 1 N CONECT HNA 1 N CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 END HET NU3 30 HETNAM NU3 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide FORMUL NU3 C14 H11 N3 O2 RESIDUE NU5 66 CONECT O2 1 S1 CONECT S1 4 O2 O3 C22 C19 CONECT O3 1 S1 CONECT C22 4 S1 C23 H221 H222 CONECT C23 4 C22 N6 H231 H232 CONECT N6 3 C23 C24 HN6 CONECT C24 4 N6 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O4 H261 H262 CONECT O4 2 C26 HO4 CONECT C19 3 S1 C18 C20 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 N2 CONECT C21 3 C16 C20 H21 CONECT C20 3 C19 C21 H20 CONECT N2 3 C16 C2 HN2 CONECT C2 3 N2 N1 N3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 O6 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 HN9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT O6 2 C6 C9 CONECT C9 4 O6 C10 H91 H92 CONECT C10 4 C9 C15 C11 H10 CONECT C15 4 C10 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C10 C12 H111 H112 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN6 1 N6 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO4 1 O4 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 END HET NU5 66 HETNAM NU5 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}P HETNAM 2 NU5 HENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL FORMUL NU5 C23 H32 N6 O4 S1 RESIDUE NU7 61 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C22 C24 CONECT F01 1 C02 CONECT C02 4 F01 F03 F04 C05 CONECT F03 1 C02 CONECT F04 1 C02 CONECT C05 3 C02 N06 O09 CONECT N06 2 C05 C07 CONECT C07 3 N06 N08 C10 CONECT N08 2 C07 O09 CONECT O09 2 C05 N08 CONECT C10 3 C07 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 C19 C21 C25 C26 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 N2 C21 H22 H22A CONECT C24 4 N2 C25 H24 H24A CONECT C25 4 C20 C24 H25 H25A CONECT C26 3 C20 N27 S30 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 C31 CONECT C29 3 C28 S30 H29 CONECT S30 2 C26 C29 CONECT C31 3 C28 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET NU7 61 HETNAM NU7 N-{[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-y HETNAM 2 NU7 l]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]b HETNAM 3 NU7 enzamide FORMUL NU7 C26 H24 F3 N5 O2 S1 RESIDUE NU9 57 CONECT F01 1 C02 CONECT C02 4 F01 F03 F04 C05 CONECT F03 1 C02 CONECT F04 1 C02 CONECT C05 3 C02 N06 O09 CONECT N06 2 C05 C07 CONECT C07 3 N06 N08 C10 CONECT N08 2 C07 O09 CONECT O09 2 C05 N08 CONECT C10 3 C07 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 C19 C21 C25 C26 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 O23 H22 H22A CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H24 H24A CONECT C25 4 C20 C24 H25 H25A CONECT C26 3 C20 N27 S30 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 C31 CONECT C29 3 C28 S30 H29 CONECT S30 2 C26 C29 CONECT C31 3 C28 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET NU9 57 HETNAM NU9 N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4- HETNAM 2 NU9 yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl] HETNAM 3 NU9 benzamide FORMUL NU9 C25 H21 F3 N4 O3 S1 RESIDUE NUD 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N41 CONECT C3 3 C2 C4 N9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 HO7 CONECT C8 4 C5 H8 H8A H8B CONECT N9 2 C3 N10 CONECT N10 2 N9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 S17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT S17 4 C14 O18 O19 N20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT N20 3 S17 C21 HN20 CONECT C21 3 N20 N22 C26 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N41 3 C2 HN41 HN4A CONECT H1 1 C1 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN20 1 N20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN41 1 N41 CONECT HN4A 1 N41 END HET NUD 44 HETNAM NUD 4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(p HETNAM 2 NUD yridin-2-yl)benzenesulfonamide FORMUL NUD C18 H17 N5 O3 S1 RESIDUE NUE 47 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 N5 H3 CONECT C4 3 C2 C6 H4 CONECT N5 2 C3 C6 CONECT C6 3 C4 N5 N7 CONECT N7 3 C6 S8 HN7 CONECT S8 4 N7 C10 O15 O16 CONECT C9 3 C10 C11 H9 CONECT C10 3 S8 C9 C12 CONECT C11 3 C9 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C14 N17 CONECT C14 3 C12 C13 H14 CONECT O15 1 S8 CONECT O16 1 S8 CONECT N17 2 C13 N18 CONECT N18 2 N17 C19 CONECT C19 3 N18 C20 C21 CONECT C20 3 C19 C22 H20 CONECT C21 3 C19 C23 N25 CONECT C22 3 C20 C24 C28 CONECT C23 3 C21 C24 C26 CONECT C24 3 C22 C23 O27 CONECT N25 3 C21 HN25 HN2A CONECT C26 4 C23 H26 H26A H26B CONECT O27 2 C24 HO27 CONECT C28 4 C22 H28 H28A H28B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H20 1 C20 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO27 1 O27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET NUE 47 HETNAM NUE 4-[(E)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]- HETNAM 2 NUE N-(pyridin-2-yl)benzenesulfonamide FORMUL NUE C19 H19 N5 O3 S1 RESIDUE NUF 83 CONECT C1 3 O1 C2 C6 CONECT F1 1 C11 CONECT N1 3 NI1 C7 C8 CONECT O1 2 C1 NI1 CONECT NI1 4 N1 O1 N2 O2 CONECT C2 3 C1 C3 H2 CONECT F2 1 C10 CONECT N2 3 NI1 C13 C14 CONECT O2 2 NI1 C20 CONECT C3 3 C2 O3 C4 CONECT N3 3 C22 C23 C27 CONECT O3 2 C3 C21 CONECT C4 3 C3 C5 H4 CONECT N4 3 C29 C30 C34 CONECT O4 2 C18 C28 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 N1 C6 H7 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 F2 C9 C11 CONECT C11 3 F1 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 N2 C8 C12 CONECT C14 3 N2 C15 H14 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 O4 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 O2 C15 C19 CONECT C21 4 O3 C22 H21 H21A CONECT C22 4 N3 C21 H22 H22A CONECT C23 4 N3 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 N3 C26 H27 H27A CONECT C28 4 O4 C29 H28 H28A CONECT C29 4 N4 C28 H29 H29A CONECT C30 4 N4 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 N4 C33 H34 H34A CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 END HET NUF 83 HETSYN NUF N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5 HETSYN 2 NUF -difluoro-1,2-phenylenediamine-Nickel (II) HETNAM NUF [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappa HETNAM 2 NUF N)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenol HETNAM 3 NUF ato-kappaO}(2-)]nickel (II) FORMUL NUF C34 H38 F2 N4 Ni1 O4 RESIDUE NUP 36 CONECT O4 1 C4 CONECT C4 3 O4 N2 C5 CONECT N2 3 C4 C2 HN2 CONECT C2 3 N2 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N3 N1 CONECT N3 3 C6 HN31 HN32 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2P 1 O2P CONECT HO3P 1 O3P END HET NUP 36 HETNAM NUP 6-AMINOURIDINE 5'-MONOPHOSPHATE FORMUL NUP C9 H14 N3 O9 P1 RESIDUE NUT 70 CONECT O3 1 C25 CONECT C25 3 O3 N2 N1 CONECT N2 3 C25 C29 C26 CONECT C29 4 N2 C28 H1 H2 CONECT C28 3 C29 O2 N3 CONECT O2 1 C28 CONECT N3 3 C28 C27 H3 CONECT C27 4 N3 C26 H4 H5 CONECT C26 4 N2 C27 H6 H7 CONECT N1 3 C25 C10 C18 CONECT C10 3 N1 C9 N CONECT C9 3 C10 C3 C5 CONECT C3 3 C9 C2 H9 CONECT C2 3 C3 C1 H10 CONECT C5 3 C9 O1 C4 CONECT O1 2 C5 C6 CONECT C6 4 O1 C8 C7 H11 CONECT C8 4 C6 H12 H13 H14 CONECT C7 4 C6 H15 H16 H17 CONECT C4 3 C5 C1 H18 CONECT C1 3 C2 C4 O CONECT O 2 C1 C CONECT C 4 O H19 H20 H21 CONECT C18 4 N1 C19 C11 H22 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H23 CONECT C23 3 C24 C22 H24 CONECT C22 3 C23 CL1 C21 CONECT CL1 1 C22 CONECT C21 3 C22 C20 H25 CONECT C20 3 C19 C21 H26 CONECT C11 4 C18 N C12 H27 CONECT N 2 C10 C11 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H30 CONECT C16 3 C17 C15 H31 CONECT C15 3 C16 CL C14 CONECT CL 1 C15 CONECT C14 3 C15 C13 H32 CONECT C13 3 C12 C14 H33 CONECT H1 1 C29 CONECT H2 1 C29 CONECT H3 1 N3 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C26 CONECT H7 1 C26 CONECT H9 1 C3 CONECT H10 1 C2 CONECT H11 1 C6 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C4 CONECT H19 1 C CONECT H20 1 C CONECT H21 1 C CONECT H22 1 C18 CONECT H23 1 C24 CONECT H24 1 C23 CONECT H25 1 C21 CONECT H26 1 C20 CONECT H27 1 C11 CONECT H30 1 C17 CONECT H31 1 C16 CONECT H32 1 C14 CONECT H33 1 C13 END HET NUT 70 HETSYN NUT Nutlin 3a HETNAM NUT 4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(pro HETNAM 2 NUT pan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbon HETNAM 3 NUT yl)piperazin-2-one FORMUL NUT C30 H30 Cl2 N4 O4 RESIDUE NVA 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG HD1 HD2 HD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET NVA 19 HETNAM NVA NORVALINE FORMUL NVA C5 H11 N1 O2 RESIDUE NVB 56 CONECT S1 4 O2 O3 N4 C10 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 C6 HN4 CONECT C6 4 N4 H6 H6A H6B CONECT C10 3 S1 C11 C18 CONECT C11 3 C10 C13 H11 CONECT C13 3 C11 C15 H13 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C18 H16 CONECT C18 3 C10 C16 H18 CONECT C20 3 C15 C21 C32 CONECT C21 3 C20 N22 C27 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 C34 CONECT C24 3 C23 N26 H24 CONECT N26 2 C24 C27 CONECT C27 3 C21 N26 C28 CONECT C28 3 C27 C30 H28 CONECT C30 3 C28 C32 H30 CONECT C32 3 C20 C30 H32 CONECT C34 3 C23 C35 C40 CONECT C35 3 C34 C37 H35 CONECT C37 3 C35 C38 O52 CONECT C38 3 C37 C39 O47 CONECT C39 3 C38 C40 O42 CONECT C40 3 C34 C39 H40 CONECT O42 2 C39 C43 CONECT C43 4 O42 H43 H43A H43B CONECT O47 2 C38 C48 CONECT C48 4 O47 H48 H48A H48B CONECT O52 2 C37 C53 CONECT C53 4 O52 H53 H53A H53B CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H40 1 C40 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 END HET NVB 56 HETNAM NVB N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]b HETNAM 2 NVB enzenesulfonamide FORMUL NVB C24 H23 N3 O5 S1 RESIDUE NVC 51 CONECT O28 1 C27 CONECT C27 3 O28 C29 N17 CONECT C29 4 C27 C40 C31 H29 CONECT C40 4 C29 C43 H40 H40A CONECT C43 4 C40 C46 H43 H43A CONECT C46 4 C43 C49 H46 H46A CONECT C49 4 C46 H49 H49A H49B CONECT C31 4 C29 N34 H31 H31A CONECT N34 3 C31 O35 C37 CONECT O35 2 N34 HO35 CONECT C37 3 N34 O39 H37 CONECT O39 1 C37 CONECT N17 3 C27 C15 C18 CONECT C15 4 N17 C24 C3 H15 CONECT C24 4 C15 C21 H24 H24A CONECT C21 4 C24 C18 H21 H21A CONECT C18 4 N17 C21 H18 H18A CONECT C3 3 C15 O1 N4 CONECT O1 2 C3 C6 CONECT C6 3 O1 C5 C7 CONECT C5 3 C6 N4 C13 CONECT N4 2 C3 C5 CONECT C7 3 C6 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C9 C13 H11 CONECT C13 3 C5 C11 H13 CONECT H29 1 C29 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO35 1 O35 CONECT H37 1 C37 CONECT H15 1 C15 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 END HET NVC 51 HETNAM NVC N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl HETNAM 2 NVC ]carbonyl}hexyl]-N-hydroxyformamide FORMUL NVC C19 H25 N3 O4 RESIDUE NVE 70 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N3 H4 H5 CONECT N3 3 C2 C4 C15 CONECT C4 3 N3 C5 N19 CONECT C5 3 C4 N6 C16 CONECT N6 3 C5 C7 C8 CONECT C7 4 N6 H6 H7 H8 CONECT C8 3 N6 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 H9 CONECT C12 3 C11 C13 C33 CONECT C13 3 C12 N14 H10 CONECT N14 2 C13 C15 CONECT C15 3 N3 C10 N14 CONECT C16 3 C5 C17 H11 CONECT C17 3 C16 C18 H12 CONECT C18 3 C17 N19 H13 CONECT N19 2 C4 C18 CONECT C20 4 C21 H14 H15 H16 CONECT C21 4 C20 O22 H17 H18 CONECT O22 2 C21 P23 CONECT P23 4 O22 C24 O34 O37 CONECT C24 4 P23 O25 H19 H20 CONECT O25 2 C24 C26 CONECT C26 3 O25 C27 C31 CONECT C27 3 C26 C28 H21 CONECT C28 3 C27 C29 H22 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H23 CONECT C31 3 C26 C30 H24 CONECT C32 4 C29 C33 H25 H26 CONECT C33 4 C12 C32 H27 H28 CONECT O34 2 P23 C35 CONECT C35 4 O34 C36 H29 H30 CONECT C36 4 C35 H31 H32 H33 CONECT O37 1 P23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C11 CONECT H10 1 C13 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C30 CONECT H24 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C35 CONECT H30 1 C35 CONECT H31 1 C36 CONECT H32 1 C36 CONECT H33 1 C36 END HET NVE 70 HETSYN NVE nevirapine phosphonate analogue HETNAM NVE diethyl ({4-[2-(11-ethyl-5-methyl-6-oxo-6,11-dihydro-5H HETNAM 2 NVE -dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethyl]phenox HETNAM 3 NVE y}methyl)phosphonate FORMUL NVE C27 H33 N4 O5 P1 RESIDUE NVG 52 CONECT OAC 1 CAV CONECT CAV 3 OAC NAO NBD CONECT NAO 2 CAV CAT CONECT CAT 3 NAO NAA CAF CONECT NAA 3 CAT HAA1 HAA2 CONECT CAF 3 CAT CAG HAF CONECT CAG 3 CAF NBD HAG CONECT NBD 3 CAV CAG CBC CONECT CBC 4 NBD OAS CBA HBC CONECT OAS 2 CBC CBB CONECT CBA 4 CBC OAE CAZ HBA CONECT OAE 2 CBA HAE CONECT CAZ 4 CBA OAD CBB HAZ CONECT OAD 2 CAZ HAD CONECT CBB 4 OAS CAZ CAN HBB CONECT CAN 4 CBB NAQ HAN1 HAN2 CONECT NAQ 3 CAN CAU HAQ CONECT CAU 3 NAQ OAB CAL CONECT OAB 1 CAU CONECT CAL 4 CAU CAM HAL1 HAL2 CONECT CAM 4 CAL CAW HAM1 HAM2 CONECT CAW 3 CAM NAR NAP CONECT NAR 3 CAW CAY HAR CONECT CAY 3 NAR CAK CAX CONECT CAK 3 CAY CAI HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAX HAJ CONECT CAX 3 CAY CAJ NAP CONECT NAP 2 CAW CAX CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HBC 1 CBC CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HAE 1 OAE CONECT HAZ 1 CAZ CONECT HAD 1 OAD CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAQ 1 NAQ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAR 1 NAR CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ END HET NVG 52 HETNAM NVG 4-AMINO-1-(5-{[3-(1H-BENZIMIDAZOL-2-YL)PROPANOYL]AMINO} HETNAM 2 NVG -5-DEOXY-ALPHA-L-LYXOFURANOSYL)PYRIMIDIN-2(1H)-ONE FORMUL NVG C19 H22 N6 O5 RESIDUE NVI 14 CONECT N1 3 C2 C5 C6 CONECT C2 3 N1 N3 H2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 3 N1 C7 H6 CONECT C7 3 C6 H71 H72 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET NVI 14 HETNAM NVI 1-VINYLIMIDAZOLE FORMUL NVI C5 H7 N2 1+ RESIDUE NVP 34 CONECT N1 3 CA C2 C15 CONECT CA 4 N1 CB CC HCA CONECT CB 4 CA CC HCB1 HCB2 CONECT CC 4 CA CB HCC1 HCC2 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 CD C7 CONECT CD 4 C6 HCD1 HCD2 HCD3 CONECT C2 3 N1 N3 C7 CONECT C7 3 C6 C2 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 OE C10 CONECT OE 1 C9 CONECT C10 3 C9 C15 C11 CONECT C15 3 N1 C10 N14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 H13 CONECT N14 2 C15 C13 CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCD3 1 CD CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET NVP 34 HETSYN NVP NON-NUCLEOSIDE RT INHIBITOR NEVIRAPINE HETNAM NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B: HETNAM 2 NVP 2',3'-E][1,4]DIAZEPIN-6-ONE FORMUL NVP C15 H14 N4 O1 RESIDUE NVU 20 CONECT CA 4 C CB HA1C HA2C CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 3 CA CG NAL CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 OH CONECT OH 2 CD2 NAL CONECT NAL 2 CB OH CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 END HET NVU 20 HETNAM NVU 2-(1,2-benzoxazol-3-yl)ethanoic acid FORMUL NVU C9 H7 N1 O3 RESIDUE NVW 61 CONECT N1 2 C2 C9 CONECT C1 3 N2 N3 C10 CONECT N2 2 C1 C2 CONECT C2 3 N1 N2 C3 CONECT C3 3 C2 C4 C8 CONECT N3 3 C1 C14 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C7 H4 CONECT C7 3 C6 C8 H5 CONECT C8 3 C3 C7 H6 CONECT C9 3 N1 C10 C13 CONECT C10 3 C1 C9 S1 CONECT S1 4 C10 C11 O1 O2 CONECT C11 4 S1 C12 H7 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C13 4 C9 C12 H11 H12 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C14 3 N3 C15 C17 CONECT C15 3 C14 C19 H13 CONECT C16 3 C17 C18 H14 CONECT C17 3 C14 C16 H15 CONECT C18 3 C16 C19 C20 CONECT C19 3 C15 C18 H16 CONECT C20 4 C18 C21 H17 H18 CONECT C21 3 C20 N4 O3 CONECT N4 3 C21 C22 H19 CONECT O3 1 C21 CONECT C22 4 N4 C23 C24 C25 CONECT C23 4 C22 H20 H21 H22 CONECT C24 4 C22 H23 H24 H25 CONECT C25 4 C22 H26 H27 H28 CONECT H1 1 N3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 N4 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C24 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H28 1 C25 END HET NVW 61 HETNAM NVW N-tert-butyl-2-{4-[(5,5-dioxido-2-phenyl-7,8-dihydro-6H HETNAM 2 NVW -thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl}acetamide FORMUL NVW C25 H28 N4 O3 S1 RESIDUE NVZ 37 CONECT N1 3 C3 C5 C17 CONECT S1 2 C2 C6 CONECT C2 4 S1 C4 C7 H2 CONECT N2 3 C3 C4 HN2 CONECT C3 3 N1 N2 O3 CONECT O3 1 C3 CONECT C4 4 C2 N2 C5 H4 CONECT C5 4 N1 C4 C6 H5 CONECT C6 4 S1 C5 H6 H6A CONECT C7 4 C2 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 O11 O12 CONECT O11 1 C11 CONECT O12 2 C11 HO12 CONECT C17 3 N1 C18 O19 CONECT C18 4 C17 H18 H18A H18B CONECT O19 1 C17 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO12 1 O12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET NVZ 37 HETNAM NVZ 5-[(3aS,4S,6aR)-1-acetyl-2-oxohexahydro-1H-thieno[3,4-d HETNAM 2 NVZ ]imidazol-4-yl]pentanoic acid FORMUL NVZ C12 H18 N2 O4 S1 RESIDUE NW1 35 CONECT N1 2 C6 C2 CONECT C6 3 N1 O6 C5 CONECT O6 2 C6 C1 CONECT C1 4 O6 C3 H12 H11 CONECT C3 4 C1 C11 C7 H3 CONECT C11 4 C3 C10 H112 H111 CONECT C10 4 C11 C9 H102 H101 CONECT C9 4 C10 C8 H92 H91 CONECT C8 4 C9 C7 H82 H81 CONECT C7 4 C3 C8 H72 H71 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 O8 CONECT O8 1 N7 CONECT C4 3 C5 N9 N3 CONECT N9 3 C4 H9N3 H9N2 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 H22 H21 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H3 1 C3 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H9N3 1 N9 CONECT H9N2 1 N9 CONECT H22 1 N2 CONECT H21 1 N2 END HET NW1 35 HETNAM NW1 6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE FORMUL NW1 C11 H17 N5 O2 RESIDUE NWA 31 CONECT N1 4 C2 C8 C9 C10 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C5 4 O7 O8 C6 C4 CONECT O7 2 C5 H7 CONECT O8 2 C5 H8 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C8 4 N1 H8C1 H8C2 H8C3 CONECT C9 4 N1 H9C1 H9C2 H9C3 CONECT C10 4 N1 H101 H102 H103 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H7 1 O7 CONECT H8 1 O8 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H4C1 1 C4 CONECT H4C2 1 C4 END HET NWA 31 HETNAM NWA 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM FORMUL NWA C8 H20 N1 O2 1+ RESIDUE NWB 28 CONECT N1 4 C2 C10 C8 C9 CONECT C2 4 N1 C3 H2C1 HA2 CONECT C3 4 C2 C14 HA1 HB2 CONECT C5 3 O7 C6 C14 CONECT O7 1 C5 CONECT C6 4 C5 H6C1 H6C2 H63 CONECT C10 4 N1 H101 H102 H103 CONECT C8 4 N1 H8C1 H8C2 H8C3 CONECT C14 4 C3 C5 H141 H142 CONECT C9 4 N1 H9C1 H9C2 H9C3 CONECT H2C1 1 C2 CONECT HA2 1 C2 CONECT HA1 1 C3 CONECT HB2 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H63 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET NWB 28 HETNAM NWB N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM FORMUL NWB C8 H18 N1 O1 1+ RESIDUE NWD 25 CONECT N1 3 C2 C6 C7 CONECT O1 1 N2 CONECT C2 3 N1 O2 N3 CONECT N2 3 O1 O3 C5 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT O3 1 N2 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 N2 C4 C6 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 HN8 HN8A CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 H81 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H81 1 O92 END HET NWD 25 HETSYN NWD nitrowillardiine HETNAM NWD 3-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-a HETNAM 2 NWD lanine FORMUL NWD C7 H8 N4 O6 RESIDUE NWJ 41 CONECT CAV 3 OAE CAX HAV CONECT OAE 1 CAV CONECT CAX 3 CAV CAK CAI CONECT CAK 3 CAX CAY HAK CONECT CAI 3 CAX CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAY HAJ CONECT CAY 3 CAK CAJ CBA CONECT CBA 3 CAY NAS CAZ CONECT NAS 3 CBA C4 HAS CONECT CAZ 3 CBA CAG C5 CONECT CAG 2 CAZ NAA CONECT NAA 1 CAG CONECT C5 3 CAZ C4 C6 CONECT C4 3 NAS C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAB N1 CONECT NAB 3 C2 HAB1 HAB2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NBF CONECT NBF 3 C6 CAN CAO CONECT CAN 4 NBF CAL HAN1 HAN2 CONECT CAL 4 CAN CAM HAL1 HAL2 CONECT CAM 4 CAL CAO HAM1 HAM2 CONECT CAO 4 NBF CAM HAO1 HAO2 CONECT HAV 1 CAV CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAS 1 NAS CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM END HET NWJ 41 HETNAM NWJ 2-amino-6-(3-formylphenyl)-4-(pyrrolidin-1-yl)-7H-pyrro HETNAM 2 NWJ lo[2,3-d]pyrimidine-5-carbonitrile FORMUL NWJ C18 H16 N6 O1 RESIDUE NWL 35 CONECT CAA 3 CAB CAS HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD CAQ CONECT CAD 4 CAC NAG HAD HADA CONECT OAE 1 CAF CONECT CAF 3 OAE NAG NAJ CONECT NAG 3 CAD CAF CAH CONECT CAH 3 NAG NAI CAL CONECT NAI 3 CAH HNAI HNAA CONECT NAJ 3 CAF CAK HNAJ CONECT CAK 3 NAJ CAL OAQ CONECT CAL 3 CAH CAK NAM CONECT NAM 3 CAL CAN HNAM CONECT CAN 4 NAM CAR HAN HANA CONECT CAP 3 CAQ CAS HAP CONECT CAQ 3 CAC CAP HAQ CONECT OAQ 1 CAK CONECT CAR 4 CAN HAR HARA HARB CONECT CAS 3 CAA CAP HAS CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HNAI 1 NAI CONECT HNAA 1 NAI CONECT HNAJ 1 NAJ CONECT HNAM 1 NAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAS 1 CAS END HET NWL 35 HETNAM NWL 6-amino-1-benzyl-5-(ethylamino)pyrimidine-2,4(1H,3H)-di HETNAM 2 NWL one FORMUL NWL C13 H16 N4 O2 RESIDUE NWM 92 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C01 C05 C07 CONECT C07 4 C06 O08 H071 H072 CONECT O08 2 C07 C09 CONECT C09 4 O08 C10 H092 H091 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 C10 O01 C25 H111 CONECT O01 2 C11 C13 CONECT C13 3 O01 O02 C15 CONECT O02 1 C13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 H163 H162 H161 CONECT C25 4 C11 C18 C26 H251 CONECT C18 4 C25 H183 H182 H181 CONECT C26 4 C25 O11 C27 H261 CONECT O11 2 C26 H112 CONECT C27 4 C26 C39 C28 H271 CONECT C39 4 C27 H392 H393 H391 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H292 H291 CONECT C30 3 C29 O12 C31 CONECT O12 1 C30 CONECT C31 4 C30 C40 C32 H311 CONECT C40 4 C31 H403 H402 H401 CONECT C32 4 C31 O13 C33 H321 CONECT O13 2 C32 C44 CONECT C44 3 O13 O32 C08 CONECT O32 1 C44 CONECT C08 4 C44 H332 H333 H331 CONECT C33 4 C32 C41 C34 H334 CONECT C41 4 C33 H412 H413 H411 CONECT C34 4 C33 C35 H341 H1 CONECT C35 4 C34 N5 H351 H2 CONECT N5 3 C35 C43 C42 CONECT C43 4 N5 H431 H432 H433 CONECT C42 3 N5 O14 H421 CONECT O14 1 C42 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H092 1 C09 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H163 1 C16 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H251 1 C25 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H261 1 C26 CONECT H112 1 O11 CONECT H271 1 C27 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H391 1 C39 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H311 1 C31 CONECT H403 1 C40 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H321 1 C32 CONECT H332 1 C08 CONECT H333 1 C08 CONECT H331 1 C08 CONECT H334 1 C33 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H411 1 C41 CONECT H341 1 C34 CONECT H1 1 C34 CONECT H351 1 C35 CONECT H2 1 C35 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H421 1 C42 END HET NWM 92 HETNAM NWM (3R,4S,5R,6S,10R,11R,12R)-11-(acetyloxy)-1-(benzyloxy)- HETNAM 2 NWM 14-[formyl(methyl)amino]-5-hydroxy-4,6,10,12-tetramethy HETNAM 3 NWM l-9-oxotetradecan-3-yl propanoate FORMUL NWM C32 H51 N1 O8 RESIDUE NWN 12 CONECT FE 4 C1 C2 C3 H CONECT NI 1 H CONECT C1 2 FE N1 CONECT N1 1 C1 CONECT C2 2 FE N2 CONECT N2 1 C2 CONECT C3 4 FE O3 H1 H2 CONECT O3 2 C3 H3 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 O3 CONECT H 2 FE NI END HET NWN 12 HETNAM NWN hydrido[hydridonickel(2+)]bis(hydrocyanato-1kappaC)(hyd HETNAM 2 NWN roxymethyl)iron FORMUL NWN C3 H4 Fe1 N2 Ni1 O1 1+ RESIDUE NX1 26 CONECT C1 3 C2 S3 C4 CONECT C2 3 C1 S5 C6 CONECT S3 2 C1 C7 CONECT C4 3 C1 C8 H4 CONECT S5 2 C2 C8 CONECT C6 3 C2 O9 O10 CONECT C7 4 S3 C11 H7 H7A CONECT C8 3 C4 S5 H8 CONECT O9 2 C6 HO9 CONECT O10 1 C6 CONECT C11 3 C7 C12 C13 CONECT C12 3 C11 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 BR17 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 CL18 CONECT BR17 1 C14 CONECT CL18 1 C16 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 END HET NX1 26 HETNAM NX1 3-[(3-bromo-4-chlorobenzyl)sulfanyl]thiophene-2-carboxy HETNAM 2 NX1 lic acid FORMUL NX1 C12 H8 Br1 Cl1 O2 S2 RESIDUE NX2 33 CONECT C1 3 C2 C5 S6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 S4 H3 CONECT S4 2 C3 C5 CONECT C5 3 C1 S4 C16 CONECT S6 2 C1 C7 CONECT C7 4 S6 C8 H7 H7A CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C12 H9 CONECT C10 3 C11 C13 H10 CONECT C11 3 C8 C10 H11 CONECT C12 3 C9 C13 CL15 CONECT C13 3 C10 C12 CL14 CONECT CL14 1 C13 CONECT CL15 1 C12 CONECT C16 3 C5 N17 O18 CONECT N17 3 C16 S19 HN17 CONECT O18 1 C16 CONECT S19 4 N17 C20 O21 O22 CONECT C20 4 S19 H20 H20A H20B CONECT O21 1 S19 CONECT O22 1 S19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET NX2 33 HETNAM NX2 3-[(3,4-dichlorobenzyl)sulfanyl]-N-(methylsulfonyl)thio HETNAM 2 NX2 phene-2-carboxamide FORMUL NX2 C13 H11 Cl2 N1 O3 S3 RESIDUE NX3 42 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 S10 CONECT C4 3 C3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT C6 3 C2 N7 O8 CONECT N7 3 C6 S9 HN7 CONECT O8 1 C6 CONECT S9 4 N7 O20 O21 C22 CONECT S10 2 C3 C11 CONECT C11 4 S10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 CL19 CONECT C16 3 C15 C17 CL18 CONECT C17 3 C12 C16 H17 CONECT CL18 1 C16 CONECT CL19 1 C15 CONECT O20 1 S9 CONECT O21 1 S9 CONECT C22 3 S9 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 N28 CONECT C27 3 C22 C26 H27 CONECT N28 3 C26 HN28 HN2A CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT HN28 1 N28 CONECT HN2A 1 N28 END HET NX3 42 HETNAM NX3 N-[(3-aminophenyl)sulfonyl]-3-[(3,4-dichlorobenzyl)sulf HETNAM 2 NX3 anyl]thiophene-2-carboxamide FORMUL NX3 C18 H14 Cl2 N2 O3 S3 RESIDUE NX4 47 CONECT C1 3 S4 C18 C19 CONECT C2 3 N3 O14 C18 CONECT N3 3 C2 S15 HN3 CONECT S4 2 C1 C5 CONECT C5 4 S4 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 CL12 CONECT C10 3 C9 C11 CL13 CONECT C11 3 C6 C10 H11 CONECT CL12 1 C9 CONECT CL13 1 C10 CONECT O14 1 C2 CONECT S15 4 N3 O16 O17 C22 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 C1 C2 S21 CONECT C19 3 C1 C20 H19 CONECT C20 3 C19 S21 H20 CONECT S21 2 C18 C20 CONECT C22 3 S15 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O28 CONECT C26 3 C25 C27 C30 CONECT C27 3 C22 C26 H27 CONECT O28 2 C25 C29 CONECT C29 4 O28 H29 H29A H29B CONECT C30 3 C26 O31 O32 CONECT O31 2 C30 HO31 CONECT O32 1 C30 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HO31 1 O31 END HET NX4 47 HETNAM NX4 5-[({3-[(3,4-dichlorobenzyl)sulfanyl]thiophen-2-yl}carb HETNAM 2 NX4 onyl)sulfamoyl]-2-methoxybenzoic acid FORMUL NX4 C20 H15 Cl2 N1 O6 S3 RESIDUE NX5 29 CONECT C1 3 S2 C12 C16 CONECT S2 2 C1 C3 CONECT C3 4 S2 C4 H3 H3A CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C8 H5 CONECT C6 3 C7 C9 H6 CONECT C7 3 C4 C6 H7 CONECT C8 3 C5 C9 CL11 CONECT C9 3 C6 C8 CL10 CONECT CL10 1 C9 CONECT CL11 1 C8 CONECT C12 3 C1 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C1 C15 C17 CONECT C17 3 C16 O18 O19 CONECT O18 2 C17 HO18 CONECT O19 1 C17 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO18 1 O18 END HET NX5 29 HETNAM NX5 2-[(3,4-dichlorobenzyl)sulfanyl]benzoic acid FORMUL NX5 C14 H10 Cl2 O2 S1 RESIDUE NX6 32 CONECT C 3 O CA OXT CONECT N 3 C1 CA HN CONECT O 1 C CONECT C1 3 N O1 O2 CONECT O1 1 C1 CONECT C2 4 O2 C3 H2 H2A CONECT O2 2 C1 C2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT OXT 2 C HOXT CONECT HN 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOD1 1 OD1 CONECT HOXT 1 OXT END HET NX6 32 HETNAM NX6 N-[(benzyloxy)carbonyl]-L-aspartic acid FORMUL NX6 C12 H13 N1 O6 RESIDUE NXA 16 CONECT N 3 CA C1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 2 C HB CONECT CB 4 CA HBC1 HBC2 HBC3 CONECT OD1 2 C1 HD1 CONECT OD2 1 C1 CONECT C1 3 N OD1 OD2 CONECT OXT 1 C CONECT H 1 N CONECT HA 1 CA CONECT HB 1 O CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HBC3 1 CB CONECT HD1 1 OD1 END HET NXA 16 HETNAM NXA N-CARBOXYALANINE FORMUL NXA C4 H7 N1 O4 RESIDUE NXC 67 CONECT CL 1 PT CONECT PT 4 CL C1 N2 N1 CONECT C1 3 PT C6 C2 CONECT C6 3 C1 C10 C5 CONECT C10 4 C6 N2 H10 H10A CONECT N2 4 PT C10 C12 C11 CONECT C12 4 N2 H12 H12A H12B CONECT C11 4 N2 H11 H11A H11B CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C13 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C7 CONECT C7 4 C2 N1 H7 H7A CONECT N1 4 PT C7 C9 C8 CONECT C9 4 N1 H9 H9A H9B CONECT C8 4 N1 H8 H8A H8B CONECT C13 4 C4 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 P H15 H15A CONECT P 4 C15 O2 O1 O3 CONECT O2 1 P CONECT O1 2 P C16 CONECT C16 4 O1 C17 H16 H16A CONECT C17 4 C16 H17 H17A H17B CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT O3 2 P C18 CONECT C18 3 O3 C19 C20 CONECT C19 3 C18 C23 H30 CONECT C20 3 C18 C21 H31 CONECT C21 3 C20 C22 H32 CONECT C22 3 C21 C23 N3 CONECT C23 3 C19 C22 H33 CONECT N3 3 C22 O4 O5 CONECT O4 1 N3 CONECT O5 1 N3 CONECT H30 1 C19 CONECT H31 1 C20 CONECT H32 1 C21 CONECT H33 1 C23 END HET NXC 67 HETSYN NXC ethyl 4-nitrophenyl P-[3-(4-(chloroplatino)-1,3-bis > [ HETSYN 2 NXC (dimethylamino)methyl]-phenyl)propyl]phosphonate HETNAM NXC (2,6-bis[(dimethylamino-kappaN)methyl]-4-{3-[(S)-ethoxy HETNAM 2 NXC (4-nitrophenoxy)phosphoryl]propyl}phenyl-kappaC~1~)(chl HETNAM 3 NXC oro)platinum(2+) FORMUL NXC C23 H33 Cl1 N3 O5 P1 Pt1 RESIDUE NXD 50 CONECT C11 4 C10 H111 H112 H113 CONECT C10 3 C11 O10 N5 CONECT O10 1 C10 CONECT N5 3 C10 C5 HN5 CONECT C5 4 N5 C4 C6 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 O2 O6 CONECT C1 3 C2 O1A O1B CONECT O1A 2 C1 H1A CONECT O1B 1 C1 CONECT O2 2 C2 CB CONECT CB 4 O2 HB1 HB2 HB3 CONECT O6 2 C2 C6 CONECT C6 4 C5 O6 C7 H6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 NAB H91 H92 CONECT NAB 3 C9 CAC HAB CONECT CAC 3 NAB OAD CAF CONECT OAD 1 CAC CONECT CAF 3 CAC OAG NAK CONECT OAG 1 CAF CONECT NAK 3 CAF HAK1 HAK2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1A 1 O1A CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HAB 1 NAB CONECT HAK1 1 NAK CONECT HAK2 1 NAK END HET NXD 50 HETSYN NXD ALPHA METHYL -9-(AMINOOXALYL-AMINO)-9-DEOXYNEU5AC, OXAM HETSYN 2 NXD IDO-NEU5AC HETNAM NXD METHYL 5-(ACETYLAMINO)-9-{[AMINO(OXO)ACETYL]AMINO}-3,5, HETNAM 2 NXD 9-TRIDEOXY-D-GLYCERO-ALPHA-D-GLUCO-NON-2-ULOPYRANOSIDON HETNAM 3 NXD IC ACID FORMUL NXD C14 H23 N3 O10 RESIDUE NXG 51 CONECT C01 3 C02 C3 C17 CONECT C1 3 C2 C3 C7 CONECT N1 3 C2 C03 C16 CONECT O1 2 C7 H1 CONECT C02 3 C01 C4 H02 CONECT C2 4 C1 N1 H21C H22C CONECT N2 3 C10 C11 C13 CONECT C03 4 N1 C8 H031 H032 CONECT C3 3 C01 C1 H3 CONECT C4 3 C02 C7 I2 CONECT C7 3 C1 O1 C4 CONECT C8 4 C03 C10 H81C H82C CONECT C10 4 N2 C8 C15 H10 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 N2 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C10 C16 H151 H152 CONECT C16 4 N1 C15 H161 H162 CONECT C17 2 C01 C18 CONECT C18 2 C17 C19 CONECT C19 4 C18 O2 H191 H192 CONECT O2 2 C19 H2 CONECT I2 1 C4 CONECT H02 1 C02 CONECT H3 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H1 1 O1 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H2 1 O2 END HET NXG 51 HETNAM NXG 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXY HETNAM 2 NXG PROP-1-YN-1-YL)-6-IODOPHENOL FORMUL NXG C19 H27 I1 N2 O2 RESIDUE NXL 30 CONECT OAC 1 CAN CONECT CAN 3 OAC N H1 CONECT N 3 CAN CAJ CA CONECT CAJ 4 N CAO H2 H3 CONECT CA 4 N C CB H4 CONECT C 3 CA O NAA CONECT O 1 C CONECT NAA 3 C H5 H6 CONECT CB 4 CA CAH H7 H8 CONECT CAH 4 CB CAO H9 H10 CONECT CAO 4 CAJ CAH NAK H11 CONECT NAK 3 CAO OAL H12 CONECT OAL 2 NAK SAR CONECT SAR 4 OAL OAD OAE OAG CONECT OAD 2 SAR H13 CONECT OAE 1 SAR CONECT OAG 1 SAR CONECT H1 1 CAN CONECT H2 1 CAJ CONECT H3 1 CAJ CONECT H4 1 CA CONECT H5 1 NAA CONECT H6 1 NAA CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CAH CONECT H10 1 CAH CONECT H11 1 CAO CONECT H12 1 NAK CONECT H13 1 OAD END HET NXL 30 HETSYN NXL NXL104, bound form HETNAM NXL (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbox HETNAM 2 NXL amide FORMUL NXL C7 H13 N3 O6 S1 RESIDUE NXN 27 CONECT O17 1 C12 CONECT C12 3 O17 N1 C9 CONECT N1 3 C12 C14 H1 CONECT C14 4 N1 C15 H141 H142 CONECT C15 4 C14 S19 H151 H152 CONECT S19 2 C15 H19 CONECT C9 4 C12 O18 H91 H92 CONECT O18 2 C9 C10 CONECT C10 3 O18 C6 C8 CONECT C6 3 C10 C5 H6 CONECT C5 3 C6 C16 H5 CONECT C8 3 C10 CL4 C11 CONECT CL4 1 C8 CONECT C11 3 C8 C16 H11 CONECT C16 3 C5 C11 CL3 CONECT CL3 1 C16 CONECT H1 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 S19 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H11 1 C11 END HET NXN 27 HETSYN NXN DICA HETNAM NXN 2-(2,4-DICHLORO-PHENOXY)-N-(2-MERCAPTO-ETHYL)-ACETAMIDE FORMUL NXN C10 H11 Cl2 N1 O2 S1 RESIDUE NXP 43 CONECT NAB 3 CAP CAO HAB CONECT CAP 3 NAB CAU CAQ CONECT CAU 3 CAP CAT HAU CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAT CAR CAV CONECT CAR 3 CAS CAQ HAR CONECT CAQ 3 CAP CAR HAQ CONECT CAV 3 CAS CAW NAC CONECT CAW 4 CAV HAW1 HAW2 HAW3 CONECT NAC 2 CAV NAD CONECT NAD 3 NAC CAX HAD CONECT CAX 3 NAD NAF NAE CONECT NAF 2 CAX HAF CONECT NAE 3 CAX HAE1 HAE2 CONECT OAY 1 CAO CONECT CAO 3 NAB OAY CAN CONECT CAN 3 CAO CAM CAK CONECT CAM 3 CAN NAA HAM CONECT NAA 3 CAM CAJ HAA CONECT CAJ 3 NAA CAI CAK CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAI CAG HAH CONECT CAG 3 CAH CAL HAG CONECT CAL 3 CAG CAK HAL CONECT CAK 3 CAN CAJ CAL CONECT HAU 1 CAU CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAF 1 NAF CONECT HAE1 1 NAE CONECT HAE2 1 NAE CONECT HAM 1 CAM CONECT HAA 1 NAA CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAD 1 NAD CONECT HAB 1 NAB END HET NXP 43 HETNAM NXP N-{4-[(1E)-N-CARBAMIMIDOYLETHANEHYDRAZONOYL]PHENYL}-1H- HETNAM 2 NXP INDOLE-3-CARBOXAMIDE FORMUL NXP C18 H18 N6 O1 RESIDUE NXU 49 CONECT O2 1 C11 CONECT C11 3 O2 N1 C1 CONECT N1 3 C11 C12 H1 CONECT C12 4 N1 C13 C14 H2 CONECT C13 4 C12 S1 N2 H3 CONECT S1 2 C13 C15 CONECT C15 4 S1 C19 C20 C16 CONECT C19 4 C15 H4 H5 H6 CONECT C20 4 C15 H7 H8 H9 CONECT C16 4 C15 C21 N2 H10 CONECT C21 3 C16 O5 O4 CONECT O5 2 C21 H11 CONECT O4 1 C21 CONECT N2 3 C13 C16 H12 CONECT C14 4 C12 O3 H14 H15 CONECT O3 2 C14 H16 CONECT C1 3 C11 C2 C9 CONECT C2 3 C1 C3 O1 CONECT C3 3 C2 C4 H17 CONECT O1 2 C2 H18 CONECT C9 3 C1 C8 C10 CONECT C8 3 C9 C7 H19 CONECT C7 3 C8 C6 H20 CONECT C6 3 C7 C5 H21 CONECT C5 3 C6 C10 H22 CONECT C10 3 C9 C5 C4 CONECT C4 3 C3 C10 H23 CONECT H1 1 N1 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C19 CONECT H5 1 C19 CONECT H6 1 C19 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C16 CONECT H11 1 O5 CONECT H12 1 N2 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 O3 CONECT H17 1 C3 CONECT H18 1 O1 CONECT H19 1 C8 CONECT H20 1 C7 CONECT H21 1 C6 CONECT H22 1 C5 CONECT H23 1 C4 END HET NXU 49 HETNAM NXU (2R,4S)-2-[(1R)-2-hydroxy-1-{[(2-hydroxynaphthalen-1-yl HETNAM 2 NXU )carbonyl]amino}ethyl]-5,5-dimethyl-1,3-thiazolidine-4- HETNAM 3 NXU carboxylic acid FORMUL NXU C19 H22 N2 O5 S1 RESIDUE NXV 38 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C20 CONECT C5 3 C4 C6 S10 CONECT C6 3 C1 C5 H6 CONECT C7 2 C1 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 C23 H9 H9A CONECT S10 2 C5 C11 CONECT C11 4 S10 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 CL19 CONECT C16 3 C15 C17 CL18 CONECT C17 3 C12 C16 H17 CONECT CL18 1 C16 CONECT CL19 1 C15 CONECT C20 3 C4 O21 O22 CONECT O21 1 C20 CONECT O22 2 C20 HO22 CONECT C23 4 C9 O24 H23 H23A CONECT O24 2 C23 HO24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HO24 1 O24 END HET NXV 38 HETNAM NXV 2-[(3,4-dichlorobenzyl)sulfanyl]-4-(4-hydroxybut-1-yn-1 HETNAM 2 NXV -yl)benzoic acid FORMUL NXV C18 H14 Cl2 O3 S1 RESIDUE NXW 61 CONECT C1 2 C2 C13 CONECT C2 2 C1 C14 CONECT C3 3 C4 C8 H3 CONECT C4 3 C3 C13 H4 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C15 H6 CONECT C7 3 C9 C16 H7 CONECT C8 3 C3 C17 H8 CONECT C9 3 C7 C19 H9 CONECT C10 3 C13 C17 H10 CONECT C11 3 C14 C18 H11 CONECT C12 3 C16 C20 H12 CONECT C13 3 C1 C4 C10 CONECT C14 3 C2 C5 C11 CONECT C15 3 C6 C18 C21 CONECT C16 3 C7 C12 C24 CONECT C17 3 C8 C10 N28 CONECT C18 3 C11 C15 S34 CONECT C19 3 C9 C20 CL35 CONECT C20 3 C12 C19 CL36 CONECT C21 3 C15 O31 O33 CONECT C22 3 C25 N28 O32 CONECT C23 4 N29 H23 H23A H23B CONECT C24 4 C16 S34 H24 H24A CONECT C25 4 C22 N30 H25 H25A CONECT C26 4 C27 N29 H26 H26A CONECT C27 4 C26 N30 H27 H27A CONECT N28 3 C17 C22 HN28 CONECT N29 3 C23 C26 HN29 CONECT N30 3 C25 C27 HN30 CONECT O31 1 C21 CONECT O32 1 C22 CONECT O33 2 C21 HO33 CONECT S34 2 C18 C24 CONECT CL35 1 C19 CONECT CL36 1 C20 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 CONECT HN29 1 N29 CONECT HN30 1 N30 CONECT HO33 1 O33 END HET NXW 61 HETNAM NXW 2-[(3,4-dichlorobenzyl)sulfanyl]-4-{[3-({N-[2-(methylam HETNAM 2 NXW ino)ethyl]glycyl}amino)phenyl]ethynyl}benzoic acid FORMUL NXW C27 H25 Cl2 N3 O3 S1 RESIDUE NXX 71 CONECT O7N 2 C7N HO7N CONECT C7N 3 O7N O8N C3N CONECT O8N 1 C7N CONECT C3N 3 C7N C4N C2N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 C5N N1N H6N CONECT C2N 3 C3N N1N H2N CONECT N1N 3 C6N C2N C1M CONECT C1M 4 N1N C2M O4M H1M CONECT C2M 4 C1M O2M C3M H2M CONECT O2M 2 C2M HO2M CONECT C3M 4 C2M O3M C4M H3M CONECT O3M 2 C3M HO3M CONECT O4M 2 C1M C4M CONECT C4M 4 C3M O4M C5M H4M CONECT C5M 4 C4M O5M H5M1 H5M2 CONECT O5M 2 C5M PN CONECT PN 4 O5M O1N O2N O3A CONECT O1N 1 PN CONECT O2N 2 PN HO2N CONECT O3A 2 PN PA CONECT PA 4 O3A O1A O2A O5B CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B1 H5B2 CONECT C4B 4 C5B C3B O4B H4B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3B CONECT C2B 4 C3B O2P C1B H2B CONECT O2P 2 C2B HO2P CONECT C1B 4 C2B O4B N9A H1B CONECT O4B 2 C4B C1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C4A C2A CONECT HO7N 1 O7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H2N 1 C2N CONECT H1M 1 C1M CONECT H2M 1 C2M CONECT HO2M 1 O2M CONECT H3M 1 C3M CONECT HO3M 1 O3M CONECT H4M 1 C4M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HO2N 1 O2N CONECT HO1A 1 O1A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H2B 1 C2B CONECT HO2P 1 O2P CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A END HET NXX 71 HETNAM NXX 1-[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-am HETNAM 2 NXX ino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]me HETNAM 3 NXX thoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}m HETNAM 4 NXX ethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-3-carboxypyri HETNAM 5 NXX dinium FORMUL NXX C21 H27 N6 O15 P2 1+ RESIDUE NXY 26 CONECT C1 3 C2 S3 C4 CONECT C2 3 C1 S5 C6 CONECT S3 2 C1 C7 CONECT C4 3 C1 C8 H4 CONECT S5 2 C2 C8 CONECT C6 3 C2 O9 O10 CONECT C7 4 S3 C11 H7 H7A CONECT C8 3 C4 S5 H8 CONECT O9 1 C6 CONECT O10 2 C6 HO10 CONECT C11 3 C7 C12 C13 CONECT C12 3 C11 C14 H12 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 CL17 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 CL18 CONECT CL17 1 C14 CONECT CL18 1 C16 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 END HET NXY 26 HETNAM NXY 3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxylic HETNAM 2 NXY acid FORMUL NXY C12 H8 Cl2 O2 S2 RESIDUE NXZ 48 CONECT N1 3 C4 C5 C14 CONECT C2 4 C3 C5 N18 H2 CONECT C3 4 C2 C4 N19 H3 CONECT C4 4 N1 C3 H4 H4A CONECT C5 4 N1 C2 H5 H5A CONECT C6 3 C7 C11 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C6 C13 N17 CONECT C13 3 C12 C14 H13 CONECT C14 3 N1 C13 N15 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 H16 CONECT N17 2 C12 C16 CONECT N18 3 C2 HN18 HN1A CONECT N19 3 C3 C20 C24 CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 3 N19 C23 O25 CONECT O25 1 C24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 END HET NXZ 48 HETNAM NXZ 1-[(3S,4S)-4-amino-1-(6-phenylpyrimidin-4-yl)pyrrolidin HETNAM 2 NXZ -3-yl]piperidin-2-one FORMUL NXZ C19 H23 N5 O1 RESIDUE NYA 87 CONECT C35 4 C36 C38 C37 H35 CONECT C36 4 C35 C31 H36 H36A CONECT C38 4 C35 C33 H38 H38A CONECT C31 4 C36 C32 C30 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C38 C32 C34 H33 CONECT C17 4 C16 C13 C20 H17 CONECT C21 4 C20 H21 H21A H21B CONECT C16 4 C17 C15 H16 H16A CONECT C13 4 C17 C14 C12 C18 CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C13 C15 C8 H14 CONECT C8 3 C14 C7 C9 CONECT C12 4 C13 C11 H12 H12A CONECT C18 4 C13 H18 H18A H18B CONECT C7 3 C8 C6 H7 CONECT C9 4 C8 C11 H9 H9A CONECT C6 3 C7 C5 H6 CONECT C23 3 C22 C24 H23 CONECT C22 3 C23 C20 H22 CONECT C24 4 C23 C29 O3 H24 CONECT C20 4 C17 C21 C22 H20 CONECT C29 4 C24 C30 C34 C37 CONECT C28 3 C2 H28 H28A CONECT C30 4 C31 C29 H30 H30A CONECT C34 4 C33 C29 H34 H34A CONECT C37 4 C35 C29 H37 H37A CONECT C5 3 C6 C10 C4 CONECT C10 4 C5 C1 H10 H10A CONECT C4 4 C5 C3 H4 H4A CONECT C11 4 C12 C9 H11 H11A CONECT C1 4 C10 C2 O1 H1 CONECT C2 3 C28 C1 C3 CONECT C3 4 C4 C2 O2 H3 CONECT O3 2 C24 HO3 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H6 1 C6 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H20 1 C20 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HO1 1 O1 END HET NYA 87 HETNAM NYA (1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[ HETNAM 2 NYA (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl HETNAM 3 NYA }-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol FORMUL NYA C34 H50 O3 RESIDUE NYB 29 CONECT N 3 CA CN H CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB CD CONECT CD 4 SG CE1 CE2 HD CONECT CE1 4 CD HE11 HE12 HE13 CONECT CE2 4 CD CF HE21 HE22 CONECT CF 4 CE2 HF1 HF2 HF3 CONECT CN 4 N HN1 HN2 HN3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD 1 CD CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HF1 1 CF CONECT HF2 1 CF CONECT HF3 1 CF CONECT HXT 1 OXT END HET NYB 29 HETNAM NYB N-METHYL-S-[(1R)-1-METHYLPROPYL]-L-CYSTEINE FORMUL NYB C8 H17 N1 O2 S1 RESIDUE NYC 43 CONECT C25 4 C23 H251 H252 H253 CONECT C23 4 C25 O24 C22 H23 CONECT O24 2 C23 H24 CONECT C22 4 C23 N26 C14 H22 CONECT N26 3 C22 H261 H262 CONECT C14 3 C22 N13 N15 CONECT N13 2 C14 C12 CONECT C12 3 N13 C11 C16 CONECT C11 3 C12 C7 H11 CONECT C7 3 C11 C8 C1 CONECT C8 3 C7 N9 H8 CONECT N9 3 C8 C6 HN9 CONECT C6 3 N9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C7 C6 C2 CONECT C16 3 C12 O17 N15 CONECT O17 1 C16 CONECT N15 3 C14 C16 C18 CONECT C18 4 N15 C H181 H182 CONECT C 3 C18 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H22 1 C22 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H11 1 C11 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HXT 1 OXT END HET NYC 43 HETNAM NYC [(4E)-2-[(1R,2S)-1-AMINO-2-HYDROXYPROPYL]-4-(1H-INDOL-3 HETNAM 2 NYC -YLMETHYLENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC HETNAM 3 NYC ACID FORMUL NYC C17 H18 N4 O4 RESIDUE NYG 40 CONECT OD1 1 CG1 CONECT CG1 3 OD1 ND1 CB1 CONECT ND1 3 CG1 HD11 HD12 CONECT CB1 4 CG1 CA1 HB11 HB12 CONECT CA1 4 CB1 N C1 HA1 CONECT N 3 CA1 HN1 HN2 CONECT C1 3 CA1 N3 N2 CONECT N3 3 C1 CA3 C2 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 N3 CA2 O2 CONECT O2 1 C2 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD2 CD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 OH CE1 CONECT OH 2 CZ HOH CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG2 CE1 HD1 CONECT OXT 2 C HXT CONECT HD11 1 ND1 CONECT HD12 1 ND1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA1 1 CA1 CONECT HN1 1 N CONECT HN2 1 N CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT CONECT HB2 1 CB2 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET NYG 40 HETSYN NYG CHROMOPHORE (ASN-TYR-GLY) HETNAM NYG [(4Z)-2-[(1S)-1,3-DIAMINO-3-OXOPROPYL]-4-(4-HYDROXYBENZ HETNAM 2 NYG YLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL NYG C15 H16 N4 O5 RESIDUE NYH 18 CONECT C1A 3 N1A C2A C6A CONECT N1A 3 C1A O1N O2N CONECT O1N 1 N1A CONECT O2N 1 N1A CONECT C2A 3 C1A C3A H2A CONECT C3A 4 C2A C4A H3A H3AA CONECT C4A 4 C3A C5A H4A H4AA CONECT C5A 4 C4A C6A H5A H5AA CONECT C6A 4 C1A C5A H6A H6AA CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H6A 1 C6A CONECT H6AA 1 C6A END HET NYH 18 HETNAM NYH 1-nitrocyclohexene FORMUL NYH C6 H9 N1 O2 RESIDUE NYL 21 CONECT C1 3 C2 C3 N4 CONECT C2 3 C1 C5 HC2 CONECT C3 3 C1 C6 HC3 CONECT N4 3 C1 C13 HN4 CONECT C5 3 C2 C7 HC5 CONECT C6 3 C3 C7 HC6 CONECT C7 3 C5 C6 HC7 CONECT C13 4 N4 C15 H131 H132 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 H161 H162 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HN4 1 N4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET NYL 21 HETNAM NYL N-ALLYL-ANILINE FORMUL NYL C9 H11 N1 RESIDUE NYM 37 CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 HC61 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN31 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C7 4 C5 HC71 HC72 HC73 CONECT O4' 2 C1' C4' CONECT N3' 3 C3' H3'1 H3'2 CONECT C1' 4 N1 O4' C2' H1'1 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 N3' C2' C4' HC31 CONECT C4' 4 O4' C3' C5' H4'1 CONECT O5' 2 C5' P1 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT P1 4 O5' OP2 OP1 OP3 CONECT OP2 2 P1 HP31 CONECT OP1 1 P1 CONECT OP3 2 P1 HP21 CONECT HC61 1 C6 CONECT HN31 1 N3 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT H3'1 1 N3' CONECT H3'2 1 N3' CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HC31 1 C3' CONECT H4'1 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HP31 1 OP2 CONECT HP21 1 OP3 END HET NYM 37 HETSYN NYM PHOSPHORIC ACID MONO-[3-AMINO-5-(5-METHYL-2,4-DIOXO-3,4 HETSYN 2 NYM -DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL HETSYN 3 NYM ] ESTER HETNAM NYM 3'-DEOXY-3'-AMINOTHYMIDINE MONOPHOSPHATE FORMUL NYM C10 H16 N3 O7 P1 RESIDUE NYP 30 CONECT C8N 4 N8 H8N1 H8N2 H8N3 CONECT N8 3 C8N C9 C7 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 H11 H111 CONECT C7 4 N8 C1 HC71 HC72 CONECT C1 4 C7 C2 C6 H1 CONECT C2 4 C1 C3 H2 H21 CONECT C3 4 C2 C4 H3 H31 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C1 C5 H6 H61 CONECT H8N1 1 C8N CONECT H8N2 1 C8N CONECT H8N3 1 C8N CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H111 1 C11 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H21 1 C2 CONECT H3 1 C3 CONECT H31 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H61 1 C6 END HET NYP 30 HETNAM NYP N-[(E)-METHYL](PHENYL)-N-[(E)-2-PROPENYLIDENE]METHANAMI HETNAM 2 NYP NIUM FORMUL NYP C11 H18 N1 1+ RESIDUE NYS 35 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1 HB2 CONECT C 3 CA O OXT CONECT O 1 C CONECT SG 2 CB CXP CONECT CXP 3 SG CXH CXQ CONECT CXH 3 CXP CXN HXH CONECT CXQ 3 CXP OXF CXO CONECT OXF 2 CXQ HOXF CONECT CXO 3 CXQ OXE CXG CONECT OXE 2 CXO HOXE CONECT CXG 3 CXO CXN HXG CONECT CXN 3 CXH CXG CXJ CONECT CXJ 4 CXN OXG CXI HXJ CONECT OXG 2 CXJ HOXG CONECT CXI 4 CXJ NXA HXI1 HXI2 CONECT NXA 3 CXI HXA1 HXA2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OXT CONECT HXH 1 CXH CONECT HOXF 1 OXF CONECT HOXE 1 OXE CONECT HXG 1 CXG CONECT HXJ 1 CXJ CONECT HOXG 1 OXG CONECT HXI1 1 CXI CONECT HXI2 1 CXI CONECT HXA1 1 NXA CONECT HXA2 1 NXA END HET NYS 35 HETNAM NYS S-{5-[(1R)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl} HETNAM 2 NYS -L-cysteine FORMUL NYS C11 H16 N2 O5 S1 RESIDUE NYT 87 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C21 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C11 4 O11 C21 H11 H11A CONECT O11 2 C11 C22 CONECT C12 4 O12 C22 H12 H12A CONECT O12 2 C12 C23 CONECT C13 4 O13 C23 H13 H13A CONECT O13 2 C13 HO13 CONECT C21 4 O1 C11 O21 C31 CONECT O21 2 C21 C51 CONECT C22 4 O11 C12 O22 C32 CONECT O22 2 C22 C52 CONECT C23 4 O12 C13 O23 C33 CONECT O23 2 C23 C53 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HO32 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C42 HO42 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 HO43 CONECT C51 4 O21 C41 C61 H51 CONECT C52 4 O22 C42 C62 H52 CONECT C53 4 O23 C43 C63 H53 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT C62 4 C52 O62 H62 H62A CONECT O62 2 C62 HO62 CONECT C63 4 C53 O63 H63 H63A CONECT O63 2 C63 HO63 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO13 1 O13 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT HO62 1 O62 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HO63 1 O63 END HET NYT 87 HETSYN NYT Nystose HETNAM NYT beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2 HETNAM 2 NYT ->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside FORMUL NYT C24 H42 O21 RESIDUE NZ2 29 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 N06 H4 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H5 CONECT O05 1 C03 CONECT N06 3 C02 C07 S13 CONECT C07 3 N06 C08 C12 CONECT C08 3 C07 C09 H6 CONECT C09 3 C08 C10 H7 CONECT C10 3 C09 C11 H8 CONECT C11 3 C10 C12 H9 CONECT C12 3 C07 C11 H10 CONECT S13 4 N06 C14 O15 O16 CONECT C14 4 S13 H11 H12 H13 CONECT O15 1 S13 CONECT O16 1 S13 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 O04 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 END HET NZ2 29 HETNAM NZ2 N-(methylsulfonyl)-N-phenyl-L-alanine FORMUL NZ2 C10 H13 N1 O4 S1 RESIDUE NZ3 29 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 N06 H4 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H5 CONECT O05 1 C03 CONECT N06 3 C02 C07 S13 CONECT C07 3 N06 C08 C12 CONECT C08 3 C07 C09 H6 CONECT C09 3 C08 C10 H7 CONECT C10 3 C09 C11 H8 CONECT C11 3 C10 C12 H9 CONECT C12 3 C07 C11 H10 CONECT S13 4 N06 C14 O15 O16 CONECT C14 4 S13 H11 H12 H13 CONECT O15 1 S13 CONECT O16 1 S13 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 O04 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 END HET NZ3 29 HETNAM NZ3 N-(methylsulfonyl)-N-phenyl-D-alanine FORMUL NZ3 C10 H13 N1 O4 S1 RESIDUE NZ9 24 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 S03 H2 CONECT S03 2 C02 C04 CONECT C04 3 S03 C05 C13 CONECT C05 3 C01 C04 S06 CONECT S06 4 C05 O07 O08 N09 CONECT O07 1 S06 CONECT O08 1 S06 CONECT N09 3 S06 C10 H3 CONECT C10 4 N09 C11 C12 H4 CONECT C11 4 C10 C12 H5 H6 CONECT C12 4 C10 C11 H7 H8 CONECT C13 3 C04 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 H9 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 N09 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 O15 END HET NZ9 24 HETNAM NZ9 3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid FORMUL NZ9 C8 H9 N1 O4 S2 RESIDUE NZA 43 CONECT CAM 3 CAJ CAV HAM CONECT CAJ 3 CAM CAT HAJ CONECT CAT 3 CAJ CLAC CAK CONECT CLAC 1 CAT CONECT CAK 3 CAT CAN HAK CONECT CAN 3 CAK CAV HAN CONECT CAV 3 CAM CAN CAQ CONECT CAQ 4 CAV NBB HAQ1 HAQ2 CONECT NBB 3 CAQ CAY CBA CONECT CAY 3 NBB CAS CAX CONECT CAS 3 CAY OAB OAA CONECT OAB 2 CAS HOAB CONECT OAA 1 CAS CONECT CBA 3 NBB CAO CAZ CONECT CAO 3 CBA CAL HAO CONECT CAL 3 CAO CAU HAL CONECT CAU 3 CAL CLAD CAP CONECT CLAD 1 CAU CONECT CAP 3 CAU CAZ HAP CONECT CAZ 3 CBA CAP CAX CONECT CAX 3 CAY CAZ SAR CONECT SAR 2 CAX CAW CONECT CAW 3 SAR CAH CAI CONECT CAH 3 CAW CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAI HAG CONECT CAI 3 CAW CAG HAI CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HOAB 1 OAB CONECT HAO 1 CAO CONECT HAL 1 CAL CONECT HAP 1 CAP CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI END HET NZA 43 HETSYN NZA NTZDPA HETNAM NZA 5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2- HETNAM 2 NZA CARBOXYLIC ACID FORMUL NZA C22 H15 Cl2 N1 O2 S1 RESIDUE NZF 70 CONECT C17 4 O1 H1 H2 H3 CONECT O1 2 C17 C15 CONECT C15 3 O1 C16 C14 CONECT C16 3 C15 C11 H4 CONECT C14 3 C15 O2 C13 CONECT O2 2 C14 C18 CONECT C18 4 O2 H5 H6 H7 CONECT C13 3 C14 O3 C12 CONECT O3 2 C13 C19 CONECT C19 4 O3 H8 H9 H10 CONECT C12 3 C13 C11 H11 CONECT C11 3 C16 C12 N4 CONECT N4 3 C11 C10 H12 CONECT C10 3 N4 N3 N2 CONECT N3 2 C10 C7 CONECT N2 2 C10 C9 CONECT C9 3 N2 C8 H13 CONECT C8 3 C9 C7 H14 CONECT C7 3 N3 C8 N1 CONECT N1 3 C7 C3 C2 CONECT C3 4 N1 C4 H15 H16 CONECT C2 4 N1 C1 H17 H18 CONECT C1 4 C2 C5 H19 H20 CONECT C5 4 C1 C4 H21 H22 CONECT C4 4 C3 C5 C6 H23 CONECT C6 3 C4 O4 N5 CONECT O4 1 C6 CONECT N5 3 C6 C20 H24 CONECT C20 4 N5 C21 H25 H26 CONECT C21 3 C20 C27 C22 CONECT C27 3 C21 C25 H27 CONECT C22 3 C21 C23 H28 CONECT C23 3 C22 C24 H29 CONECT C24 3 C23 C25 H30 CONECT C25 3 C27 C24 O5 CONECT O5 2 C25 C26 CONECT C26 4 O5 F2 F3 F1 CONECT F2 1 C26 CONECT F3 1 C26 CONECT F1 1 C26 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C12 CONECT H12 1 N4 CONECT H13 1 C9 CONECT H14 1 C8 CONECT H15 1 C3 CONECT H16 1 C3 CONECT H17 1 C2 CONECT H18 1 C2 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C5 CONECT H22 1 C5 CONECT H23 1 C4 CONECT H24 1 N5 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C27 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C24 END HET NZF 70 HETNAM NZF (3S)-N-[3-(trifluoromethoxy)benzyl]-1-{2-[(3,4,5-trimet HETNAM 2 NZF hoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamid HETNAM 3 NZF e FORMUL NZF C27 H30 F3 N5 O5 RESIDUE NZH 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CE1 CD2 C1 CONECT CD2 3 CG NE2 HD2 CONECT C 3 CA O HC CONECT O 1 C CONECT N1 3 N2 C1 HN1 CONECT N2 2 N1 N3 CONECT N3 2 N2 N4 CONECT N4 2 N3 C1 CONECT C1 3 NE2 N1 N4 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HC 1 C CONECT HN1 1 N1 END HET NZH 24 HETSYN NZH TETRAZOLYL HISTIDINE HETNAM NZH (2S)-2-AMINO-3-[1-(1H-TETRAAZOL-5-YL)-1H-IMIDAZOL-4-YL] HETNAM 2 NZH PROPANAL FORMUL NZH C7 H9 N7 O1 RESIDUE NZL 59 CONECT C27 3 C26 C28 H27 CONECT C26 3 C27 C25 H26 CONECT C28 3 C27 C23 H28 CONECT C25 3 C26 C24 H25 CONECT C3 3 C4 C2 H3 CONECT C4 3 C3 C5 H4 CONECT C1 3 C2 C6 C29 CONECT C23 3 C28 C24 C22 CONECT C24 3 C25 C23 C11 CONECT C2 3 C3 C1 C10 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 O7 CONECT C29 3 C1 O31 O30 CONECT C14 3 C16 N13 O15 CONECT C22 4 C23 C12 H221 H222 CONECT C8 4 O9 O7 H81C H82C CONECT C11 4 C24 C12 C10 H11 CONECT C12 4 C22 C11 N13 H12 CONECT C10 4 C2 C11 H101 H102 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N13 3 C14 C12 H13 CONECT N21 3 C20 H211 H212 CONECT O31 2 C29 H31 CONECT O30 1 C29 CONECT O15 1 C14 CONECT O9 2 C5 C8 CONECT O7 2 C6 C8 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H31 1 O31 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H13 1 N13 CONECT H12 1 C12 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 N21 CONECT H212 1 N21 END HET NZL 59 HETNAM NZL 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-in HETNAM 2 NZL den-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid FORMUL NZL C24 H28 N2 O5 RESIDUE NZO 32 CONECT O2 1 C13 CONECT C13 3 O2 O3 N3 CONECT O3 2 C13 C14 CONECT C14 4 O3 H14 H14A H14B CONECT N3 3 C13 C12 HN3 CONECT C12 3 N3 N1 N2 CONECT N1 3 C12 C8 HN1 CONECT C8 3 N1 C7 C9 CONECT C7 3 C8 C6 H7 CONECT N2 2 C12 C9 CONECT C9 3 C8 N2 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C11 C5 CONECT C5 3 C6 O1 C4 CONECT O1 1 C5 CONECT C4 3 C5 C3 S CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 S H1 CONECT S 2 C4 C1 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN1 1 N1 END HET NZO 32 HETSYN NZO methyl [6-(thiophen-2-ylcarbonyl)-1H-benzimidazol-2-yl] HETSYN 2 NZO carbamate HETNAM NZO nocodazole FORMUL NZO C14 H11 N3 O3 S1 RESIDUE NZQ 82 CONECT O1X 1 P2B CONECT P2B 4 O1X O2X O3X O2B CONECT O2X 2 P2B HAK CONECT O3X 2 P2B HAJ CONECT O2B 2 P2B C2B CONECT C2B 4 O2B C3B C1B HA' CONECT C3B 4 C2B O3B C4B HAA CONECT O3B 2 C3B HAC CONECT C1B 4 C2B N9A O4B HAB CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A HAE CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A HAF CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A HA'1 HA'2 CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B HAD CONECT C5B 4 C4B O5B HAA1 HAA2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3 CONECT O1A 1 PA CONECT O2A 2 PA HAL CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HNK CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D HN'1 HN'2 CONECT C4D 4 C5D O4D C3D HN' CONECT O4D 2 C4D C1D CONECT C1D 4 O4D C2D N1N HNB CONECT C2D 4 C1D O2D C3D HNC CONECT O2D 2 C2D HND CONECT C3D 4 C4D C2D O3D HNA CONECT O3D 2 C3D HNE CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N HNF CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N N7N O7N CONECT N7N 3 C7N HNB1 HNB2 CONECT O7N 1 C7N CONECT C4N 4 C3N C5N HNA1 HNA2 CONECT C5N 4 C4N O5N C6N HNG CONECT O5N 2 C5N HNH CONECT C6N 4 N1N C5N O6N HC6 CONECT O6N 2 C6N HO6 CONECT HAK 1 O2X CONECT HAJ 1 O3X CONECT HA' 1 C2B CONECT HAA 1 C3B CONECT HAC 1 O3B CONECT HAB 1 C1B CONECT HAE 1 C8A CONECT HAF 1 C2A CONECT HA'1 1 N6A CONECT HA'2 1 N6A CONECT HAD 1 C4B CONECT HAA1 1 C5B CONECT HAA2 1 C5B CONECT HAL 1 O2A CONECT HNK 1 O2N CONECT HN'1 1 C5D CONECT HN'2 1 C5D CONECT HN' 1 C4D CONECT HNB 1 C1D CONECT HNC 1 C2D CONECT HND 1 O2D CONECT HNA 1 C3D CONECT HNE 1 O3D CONECT HNF 1 C2N CONECT HNB1 1 N7N CONECT HNB2 1 N7N CONECT HNA1 1 C4N CONECT HNA2 1 C4N CONECT HNG 1 C5N CONECT HNH 1 O5N CONECT HC6 1 C6N CONECT HO6 1 O6N END HET NZQ 82 HETNAM NZQ 5,6-DIHYDROXY-NADP FORMUL NZQ C21 H32 N7 O19 P3 RESIDUE NZS 47 CONECT C1 3 C2 C4 C5 CONECT N1 2 C2 C3 CONECT O1 2 C9 C13 CONECT S1 4 O2 O3 C15 C16 CONECT C2 3 C1 N1 N4 CONECT N2 2 C3 C4 CONECT O2 1 S1 CONECT C3 3 N1 N2 N6 CONECT N3 2 N4 C5 CONECT O3 1 S1 CONECT C4 3 C1 N2 N5 CONECT N4 3 C2 N3 C6 CONECT C5 3 C1 N3 H5 CONECT N5 3 C4 C7 HN5 CONECT C6 4 N4 H6 H6A H6B CONECT N6 3 C3 C14 C17 CONECT C7 3 N5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 O1 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 O1 H13 H13A H13B CONECT C14 4 N6 C15 H14 H14A CONECT C15 4 S1 C14 H15 H15A CONECT C16 4 S1 C17 H16 H16A CONECT C17 4 N6 C16 H17 H17A CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET NZS 47 HETNAM NZS 6-(1,1-dioxidothiomorpholin-4-yl)-N-(3-methoxyphenyl)-1 HETNAM 2 NZS -methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL NZS C17 H20 N6 O3 S1 RESIDUE NZT 56 CONECT CAI 3 CAE CBC H1 CONECT CAE 3 CAI CAO H2 CONECT CAO 3 CAE CBD H3 CONECT CBD 3 CAO CAN CBE CONECT CAN 3 CBD CAD H4 CONECT CAD 3 CAN CAF H5 CONECT CAF 3 CAD NAW H6 CONECT NAW 2 CAF CBE CONECT CBE 3 CBD NAW CBC CONECT CBC 3 CAI CBE S1 CONECT S1 4 CBC OAB OAC NAX CONECT OAB 1 S1 CONECT OAC 1 S1 CONECT NAX 3 S1 CAZ H7 CONECT CAZ 3 NAX CAJ CAK CONECT CAJ 3 CAZ CAL H10 CONECT CAL 3 CAJ CBA H11 CONECT CAK 3 CAZ CAM H12 CONECT CAM 3 CAK CBA H13 CONECT CBA 3 CAL CAM CAY CONECT CAY 3 CBA OAA NBF CONECT OAA 1 CAY CONECT NBF 3 CAY CAQ CAR CONECT CAQ 4 NBF CAS H14 H15 CONECT CAS 4 CAQ NBG H16 H17 CONECT CAR 4 NBF CAT H18 H19 CONECT CAT 4 CAR NBG H20 H21 CONECT NBG 3 CAS CAT CBB CONECT CBB 3 NBG NAV CAP CONECT NAV 2 CBB CAH CONECT CAH 3 NAV CAG H22 CONECT CAG 3 CAH NAU H23 CONECT NAU 2 CAG CAP CONECT CAP 3 CBB NAU H24 CONECT H1 1 CAI CONECT H2 1 CAE CONECT H3 1 CAO CONECT H4 1 CAN CONECT H5 1 CAD CONECT H6 1 CAF CONECT H10 1 CAJ CONECT H11 1 CAL CONECT H12 1 CAK CONECT H13 1 CAM CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAT CONECT H21 1 CAT CONECT H22 1 CAH CONECT H23 1 CAG CONECT H24 1 CAP CONECT H7 1 NAX END HET NZT 56 HETNAM NZT N-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]carbonyl}phenyl)q HETNAM 2 NZT uinoline-8-sulfonamide FORMUL NZT C24 H22 N6 O3 S1 RESIDUE NZU 46 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C3 N6 CONECT C3 3 N2 C4 N10 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 N6 H5 CONECT N6 2 N2 C5 CONECT C7 3 C4 N8 N21 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 C11 CONECT N10 2 C3 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N19 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 N18 H17 CONECT N18 3 C17 N19 HN18 CONECT N19 2 C15 N18 CONECT N21 3 C7 C22 HN21 CONECT C22 4 N21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 S25 H24 H24A CONECT S25 4 C24 O26 O27 C28 CONECT O26 1 S25 CONECT O27 1 S25 CONECT C28 4 S25 H28 H28A H28B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN18 1 N18 END HET NZU 46 HETNAM NZU 6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propy HETNAM 2 NZU l]-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL NZU C17 H19 N7 O2 S1 RESIDUE O 1 END HET O 1 HETNAM O OXYGEN ATOM FORMUL O O1 RESIDUE O04 35 CONECT C1 3 N1 C2 N3 CONECT N1 3 C1 HN1 HN1A CONECT O1 2 N2 C7 CONECT C2 3 C1 C3 C13 CONECT N2 2 O1 C6 CONECT O2 2 C7 C8 CONECT C3 3 C2 C4 H3 CONECT N3 2 C1 HN3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C12 CONECT C6 3 N2 C5 H6 CONECT C7 4 O1 O2 C11 H7 CONECT C8 4 O2 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C7 C10 H11 H11A CONECT C12 3 C5 C13 H12 CONECT C13 3 C2 C12 H13 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET O04 35 HETNAM O04 (E)-4-((tetrahydro-2H-pyran-2-yloxyimino)methyl)benzimi HETNAM 2 O04 damide FORMUL O04 C13 H17 N3 O2 RESIDUE O09 27 CONECT C1 3 N1 C2 N3 CONECT N1 3 C1 HN1 HN1A CONECT O1 2 N2 C7 CONECT C2 3 C1 C3 C10 CONECT N2 2 O1 C6 CONECT O2 2 C8 HO2 CONECT C3 3 C2 C4 H3 CONECT N3 2 C1 HN3 CONECT O3 1 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 N2 C5 H6 CONECT C7 4 O1 C8 H7 H7A CONECT C8 3 O2 O3 C7 CONECT C9 3 C5 C10 H9 CONECT C10 3 C2 C9 H10 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 END HET O09 27 HETNAM O09 (E)-2-(4-carbamimidoylbenzylideneaminooxy)acetic acid FORMUL O09 C10 H11 N3 O3 RESIDUE O11 69 CONECT C14 3 C13 C15 H1 CONECT C13 3 C14 C10 C18 CONECT C1 4 C2 O01 H2 H3 CONECT C6 3 C5 C7 H4 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O03 C9 CONECT C3 4 C2 O03 H6 H7 CONECT C2 4 C1 C3 O02 H8 CONECT C7 3 C6 C8 C10 CONECT O01 2 C1 H9 CONECT O02 2 C2 H10 CONECT O03 2 C4 C3 CONECT C9 3 C4 C8 H11 CONECT C8 3 C7 C9 H12 CONECT C10 4 C13 C7 C11 C12 CONECT C11 4 C10 C25 H13 H14 CONECT C25 4 C11 H15 H16 H17 CONECT C12 4 C10 C26 H18 H19 CONECT C26 4 C12 H20 H21 H22 CONECT C15 3 C14 C16 H23 CONECT C18 3 C13 C17 H24 CONECT C17 3 C18 C16 H25 CONECT C16 3 C15 C17 O04 CONECT O04 2 C16 C19 CONECT C19 4 O04 C20 H26 H27 CONECT C20 4 C19 O05 C21 H28 CONECT O05 2 C20 H29 CONECT C21 4 C20 C22 C23 C24 CONECT C22 4 C21 H30 H31 H32 CONECT C23 4 C21 H33 H34 H35 CONECT C24 4 C21 H36 H37 H38 CONECT H1 1 C14 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C6 CONECT H5 1 C5 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C2 CONECT H9 1 O01 CONECT H10 1 O02 CONECT H11 1 C9 CONECT H12 1 C8 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C15 CONECT H24 1 C18 CONECT H25 1 C17 CONECT H26 1 C19 CONECT H27 1 C19 CONECT H28 1 C20 CONECT H29 1 O05 CONECT H30 1 C22 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 C23 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C24 CONECT H37 1 C24 CONECT H38 1 C24 END HET O11 69 HETNAM O11 (2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy} HETNAM 2 O11 phenyl)pentan-3-yl]phenoxy}propane-1,2-diol FORMUL O11 C26 H38 O5 RESIDUE O12 56 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG NE HD HDA CONECT NE 3 CD C1 HNE CONECT C1 3 NE O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 H12 H12A H12B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HOXT 1 OXT END HET O12 56 HETNAM O12 N~5~-dodecanoyl-L-ornithine FORMUL O12 C17 H34 N2 O3 RESIDUE O13 39 CONECT O 2 N2 C7 CONECT C1 3 N1 C2 N4 CONECT N1 3 C1 HN1 HN1A CONECT C2 3 C1 C3 C14 CONECT N2 2 O C6 CONECT C3 3 C2 C4 H3 CONECT N3 3 C10 C11 C12 CONECT C4 3 C3 C5 H4 CONECT N4 2 C1 HN4 CONECT C5 3 C4 C6 C13 CONECT C6 3 N2 C5 H6 CONECT C7 4 O C8 C12 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 N3 C9 H10 H10A CONECT C11 4 N3 H11 H11A H11B CONECT C12 4 N3 C7 H12 H12A CONECT C13 3 C5 C14 H13 CONECT C14 3 C2 C13 H14 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET O13 39 HETNAM O13 (E)-4-((1-methylpiperidin-3-yloxyimino)methyl)benzimida HETNAM 2 O13 mide FORMUL O13 C14 H20 N4 O1 RESIDUE O14 39 CONECT O 2 N2 C7 CONECT C1 3 N1 C2 N4 CONECT N1 3 C1 HN1 HN1A CONECT C2 3 C1 C3 C14 CONECT N2 2 O C6 CONECT C3 3 C2 C4 H3 CONECT N3 3 C9 C10 C11 CONECT C4 3 C3 C5 H4 CONECT N4 2 C1 HN4 CONECT C5 3 C4 C6 C13 CONECT C6 3 N2 C5 H6 CONECT C7 4 O C8 C12 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 N3 C8 H9 H9A CONECT C10 4 N3 H10 H10A H10B CONECT C11 4 N3 C12 H11 H11A CONECT C12 4 C7 C11 H12 H12A CONECT C13 3 C5 C14 H13 CONECT C14 3 C2 C13 H14 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET O14 39 HETNAM O14 (E)-4-((1-methylpiperidin-4-yloxyimino)methyl)benzimida HETNAM 2 O14 mide FORMUL O14 C14 H20 N4 O1 RESIDUE O15 33 CONECT C1 3 N1 C2 N3 CONECT N1 3 C1 HN1 HN1A CONECT O1 2 N2 C7 CONECT C2 3 C1 C3 C12 CONECT N2 2 O1 C6 CONECT O2 2 C8 HO2 CONECT C3 3 C2 C4 H3 CONECT N3 2 C1 HN3 CONECT O3 1 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C11 CONECT C6 3 N2 C5 H6 CONECT C7 4 O1 C8 C9 C10 CONECT C8 3 O2 O3 C7 CONECT C9 4 C7 H9 H9A H9B CONECT C10 4 C7 H10 H10A H10B CONECT C11 3 C5 C12 H11 CONECT C12 3 C2 C11 H12 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET O15 33 HETNAM O15 (E)-2-(4-carbamimidoylbenzylideneaminooxy)-2-methylprop HETNAM 2 O15 anoic acid FORMUL O15 C12 H15 N3 O3 RESIDUE O16 50 CONECT O1 1 C1 CONECT C1 3 O1 N1 C24 CONECT N1 3 C1 N2 HN1 CONECT N2 3 N1 C2 HN2 CONECT C2 3 N2 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 C24 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N3 C22 CONECT N3 3 C5 N4 N6 CONECT N4 2 N3 C6 CONECT C6 3 N4 C7 N5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N5 2 C6 N6 CONECT N6 3 N3 N5 C15 CONECT C15 3 N6 N7 S1 CONECT N7 2 C15 C16 CONECT C16 3 N7 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 S1 CONECT S1 2 C15 C21 CONECT C22 3 C5 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C1 C3 C23 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 END HET O16 50 HETSYN O16 2-(2F-BENZOTHIAZOLYL)-5-STYRYL-3-(4F-PHTHALHYDRAZIDYL) HETSYN 2 O16 TETRAZOLIUM CHLORIDE HETNAM O16 3-(1,3-BENZOTHIAZOL-2-YL)-2-(1,4-DIOXO-1,2,3,4-TETRAHYD HETNAM 2 O16 ROPHTHALAZIN-6-YL)-5-[(E)-2-PHENYLVINYL]-3H-TETRAAZOL-2 HETNAM 3 O16 -IUM FORMUL O16 C24 H16 N7 O2 S1 1+ RESIDUE O17 75 CONECT N6 1 C29 CONECT C29 2 N6 C28 CONECT C28 4 C29 O2 H1 H2 CONECT O2 2 C28 C27 CONECT C27 3 O2 C6 C26 CONECT C6 3 C27 C5 C7 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 C3 H5 CONECT C3 3 C4 O1 N CONECT O1 1 C3 CONECT N 3 C3 C2 H7 CONECT C2 4 N C1 H8 H9 CONECT C1 4 C2 O H10 H11 CONECT O 2 C1 C CONECT C 4 O H12 H13 H14 CONECT C26 3 C27 C9 H15 CONECT C9 3 C26 C8 N1 CONECT C8 3 C9 C7 H16 CONECT C7 3 C6 C8 H17 CONECT N1 3 C9 C10 H18 CONECT C10 3 N1 N5 C11 CONECT N5 2 C10 C15 CONECT C15 3 N5 C13 N4 CONECT C13 3 C15 C14 C12 CONECT C14 2 C13 N3 CONECT N3 1 C14 CONECT C12 3 C13 N2 C11 CONECT N2 3 C12 H19 H20 CONECT C11 3 C10 C12 H21 CONECT N4 3 C15 C16 H22 CONECT C16 4 N4 C25 C24 C17 CONECT C25 4 C16 C20 H23 H24 CONECT C20 4 C25 C19 C21 H25 CONECT C19 4 C20 C18 H26 H27 CONECT C21 4 C20 C22 H28 H29 CONECT C22 4 C21 C24 C23 H30 CONECT C24 4 C16 C22 H31 H32 CONECT C23 4 C22 C18 H33 H34 CONECT C18 4 C19 C23 C17 H35 CONECT C17 4 C16 C18 H36 H37 CONECT H1 1 C28 CONECT H2 1 C28 CONECT H3 1 C5 CONECT H5 1 C4 CONECT H7 1 N CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C CONECT H13 1 C CONECT H14 1 C CONECT H15 1 C26 CONECT H16 1 C8 CONECT H17 1 C7 CONECT H18 1 N1 CONECT H19 1 N2 CONECT H20 1 N2 CONECT H21 1 C11 CONECT H22 1 N4 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C20 CONECT H26 1 C19 CONECT H27 1 C19 CONECT H28 1 C21 CONECT H29 1 C21 CONECT H30 1 C22 CONECT H31 1 C24 CONECT H32 1 C24 CONECT H33 1 C23 CONECT H34 1 C23 CONECT H35 1 C18 CONECT H36 1 C17 CONECT H37 1 C17 END HET O17 75 HETNAM O17 (2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3. HETNAM 2 O17 1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanometh HETNAM 3 O17 oxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide FORMUL O17 C30 H35 N7 O3 RESIDUE O19 61 CONECT O10 1 C9 CONECT C9 3 O10 C11 N8 CONECT C11 4 C9 C15 N12 H11 CONECT C15 4 C11 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 N12 H131 H132 CONECT N12 3 C11 C13 H12 CONECT N8 3 C9 C6 H8 CONECT C6 3 N8 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C7 3 C3 N20 C16 CONECT N20 2 C7 C19 CONECT C19 3 N20 N18 N21 CONECT N18 2 C19 C17 CONECT C17 3 N18 C16 H17 CONECT C16 3 C7 C17 H16 CONECT N21 3 C19 C22 H21 CONECT C22 3 N21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 N28 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT N28 3 C25 C33 C29 CONECT C33 4 N28 C32 H331 H332 CONECT C32 4 C33 O31 H321 H322 CONECT O31 2 C32 C30 CONECT C30 4 O31 C29 H301 H302 CONECT C29 4 N28 C30 H291 H292 CONECT H11 1 C11 CONECT H8 1 N8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 N12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H16 1 C16 CONECT H21 1 N21 CONECT H17 1 C17 CONECT H27 1 C27 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 END HET O19 61 HETNAM O19 (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4 HETNAM 2 O19 -yl]phenyl]pyrrolidine-2-carboxamide FORMUL O19 C25 H28 N6 O2 RESIDUE O1C 84 CONECT C5 3 C10 C4 C6 CONECT C10 3 C5 C1 C19 CONECT C1 4 C10 C2 O1 H1 CONECT C2 4 C1 C3 C28 H2 CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 C5 C3 H41 H42 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C17 C18 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C8 C11 H91 H92 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C19 3 C10 H191 H192 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C18 4 C13 H181 H182 H183 CONECT C21 4 C20 H211 H212 H213 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 O25 C27 C26 CONECT O25 2 C25 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT C28 4 C2 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 H31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 END HET O1C 84 HETSYN O1C 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-H HETSYN 2 O1C YDROXYPROPYL)-,(1A,2A,3B,5Z,7E) HETNAM O1C 2ALPHA-(3-HYDROXYPROPYL)-1ALPHA,25-DIHYDROXYVITAMIN D3 FORMUL O1C C30 H50 O4 RESIDUE O1G 53 CONECT P 4 OP1 OP2 OP3 OP4 CONECT C3 3 O3 C9A C4A CONECT O3 2 C3 H1 CONECT C1' 4 C2' O3B O5' H2 CONECT N1' 2 C9A C6A CONECT C2' 4 C1' O2' C3' H3 CONECT O2' 2 C2' H4 CONECT C9A 3 C3 N1' C2A CONECT C2A 4 C9A H5 H6 H7 CONECT C3' 4 C2' N3' C4' H8 CONECT N3' 2 C3' C4B CONECT O3B 2 C1' H9 CONECT C4' 4 C3' O4' C5' H10 CONECT O4' 2 C4' H11 CONECT C4A 3 C3 C4B C5A CONECT C4B 3 N3' C4A H12 CONECT C5' 4 C4' O5' C6' H13 CONECT O5' 2 C1' C5' CONECT C5A 3 C4A C5T C6A CONECT C5T 4 C5A OP4 H14 H15 CONECT C6' 4 C5' OP5 H16 H17 CONECT C6A 3 N1' C5A H18 CONECT OP1 2 P H19 CONECT OP2 2 P H20 CONECT OP3 1 P CONECT OP4 2 P C5T CONECT OP5 2 C6' P' CONECT P' 4 OP5 OP6 OP7 OP8 CONECT OP6 2 P' H21 CONECT OP7 2 P' H22 CONECT OP8 1 P' CONECT H1 1 O3 CONECT H2 1 C1' CONECT H3 1 C2' CONECT H4 1 O2' CONECT H5 1 C2A CONECT H6 1 C2A CONECT H7 1 C2A CONECT H8 1 C3' CONECT H9 1 O3B CONECT H10 1 C4' CONECT H11 1 O4' CONECT H12 1 C4B CONECT H13 1 C5' CONECT H14 1 C5T CONECT H15 1 C5T CONECT H16 1 C6' CONECT H17 1 C6' CONECT H18 1 C6A CONECT H19 1 OP1 CONECT H20 1 OP2 CONECT H21 1 OP6 CONECT H22 1 OP7 END HET O1G 53 HETNAM O1G 3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)me HETNAM 2 O1G thyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alph HETNAM 3 O1G a-D-glucopyranose FORMUL O1G C14 H22 N2 O13 P2 RESIDUE O1Z 46 CONECT C1 3 C2 C5 C6 CONECT S1 2 C12 C14 CONECT C2 3 C1 C3 H2 CONECT N2 2 C13 C14 CONECT C3 3 C2 C10 H3 CONECT N3 3 C14 C15 HN3 CONECT O3 1 C11 CONECT C4 3 C5 C10 H4 CONECT N4 3 C13 HN4 HN4A CONECT C5 3 C1 C4 C9 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C5 C8 H9 CONECT C10 3 C3 C4 C11 CONECT C11 3 O3 C10 C12 CONECT C12 3 S1 C11 C13 CONECT C13 3 N2 N4 C12 CONECT C14 3 S1 N2 N3 CONECT C15 4 N3 C16 C20 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C15 C19 H20 H20A CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 END HET O1Z 46 HETNAM O1Z [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](naphthal HETNAM 2 O1Z en-2-yl)methanone FORMUL O1Z C20 H21 N3 O1 S1 RESIDUE O2 2 CONECT O1 1 O2 CONECT O2 1 O1 END HET O2 2 HETNAM O2 OXYGEN MOLECULE FORMUL O2 O2 RESIDUE O22 37 CONECT O2 1 C15 CONECT C15 3 O2 N4 C12 CONECT N4 3 C15 H1 H2 CONECT C12 3 C15 C11 C13 CONECT C11 3 C12 C10 H3 CONECT C10 3 C11 C9 H4 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C9 H6 CONECT C9 3 C10 C14 N3 CONECT N3 3 C9 C8 H7 CONECT C8 3 N3 C7 N5 CONECT C7 3 C8 C6 H8 CONECT C6 3 C7 N2 C4 CONECT N2 3 C6 H9 H10 CONECT C4 3 C6 C5 C3 CONECT C5 2 C4 N1 CONECT N1 1 C5 CONECT N5 2 C8 C3 CONECT C3 3 C4 N5 O1 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H11 H12 CONECT C1 4 C2 H13 H14 H15 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H3 1 C11 CONECT H4 1 C10 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 N3 CONECT H8 1 C7 CONECT H9 1 N2 CONECT H10 1 N2 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C1 END HET O22 37 HETNAM O22 4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamid HETNAM 2 O22 e FORMUL O22 C15 H15 N5 O2 RESIDUE O23 47 CONECT O 1 C CONECT C 3 O N C4 CONECT N 3 C C1 H1 CONECT C1 4 N C3 C2 H2 CONECT C3 4 C1 C2 H3 H4 CONECT C2 4 C1 C3 H5 H6 CONECT C4 3 C C9 C5 CONECT C9 3 C4 C8 H7 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H9 CONECT C5 3 C4 C6 H10 CONECT C10 3 C7 N2 C11 CONECT N2 3 C10 C13 C12 CONECT C13 3 N2 C14 H11 CONECT C14 3 C13 N3 H12 CONECT N3 2 C14 C15 CONECT C15 3 N3 C12 N4 CONECT C12 3 N2 C15 N1 CONECT N1 2 C12 C11 CONECT C11 3 C10 N1 H13 CONECT N4 3 C15 C16 H14 CONECT C16 4 N4 C17 H15 H16 CONECT C17 3 C16 S C18 CONECT S 2 C17 C20 CONECT C20 3 S C19 H17 CONECT C19 3 C20 C18 H18 CONECT C18 3 C17 C19 H19 CONECT H1 1 N CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C9 CONECT H8 1 C8 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C11 CONECT H14 1 N4 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C20 CONECT H18 1 C19 CONECT H19 1 C18 END HET O23 47 HETNAM O23 N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[ HETNAM 2 O23 1,2-a]pyrazin-3-yl}benzamide FORMUL O23 C21 H19 N5 O1 S1 RESIDUE O25 51 CONECT C1 3 C2 C14 C47 CONECT C2 4 C1 N5 H2 H2A CONECT N5 3 C2 C10 HN5 CONECT C10 4 N5 C13 H10 H10A CONECT C13 4 C10 H13 H13A H13B CONECT C14 3 C1 N16 H14 CONECT N16 3 C14 C17 N46 CONECT C17 4 N16 C20 H17 H17A CONECT C20 3 C17 N21 O45 CONECT N21 3 C20 C23 HN21 CONECT C23 3 N21 C24 S44 CONECT C24 3 C23 C25 C30 CONECT C25 3 C24 N26 O29 CONECT N26 3 C25 HN26 HN2A CONECT O29 1 C25 CONECT C30 3 C24 C31 C43 CONECT C31 4 C30 C34 H31 H31A CONECT C34 4 C31 C37 H34 H34A CONECT C37 4 C34 C40 H37 H37A CONECT C40 4 C37 C43 H40 H40A CONECT C43 3 C30 C40 S44 CONECT S44 2 C23 C43 CONECT O45 1 C20 CONECT N46 2 N16 C47 CONECT C47 3 C1 N46 C48 CONECT C48 4 C47 F49 F50 F51 CONECT F49 1 C48 CONECT F50 1 C48 CONECT F51 1 C48 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN21 1 N21 CONECT HN26 1 N26 CONECT HN2A 1 N26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H40 1 C40 CONECT H40A 1 C40 END HET O25 51 HETNAM O25 2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyra HETNAM 2 O25 zol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothioph HETNAM 3 O25 ene-3-carboxamide FORMUL O25 C18 H22 F3 N5 O2 S1 RESIDUE O26 57 CONECT C1 3 C2 C25 C26 CONECT C2 3 C1 C3 N7 CONECT C3 4 C2 C4 C5 C6 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C3 H5 H5A H5B CONECT C6 4 C3 H6 H6A H6B CONECT N7 2 C2 N8 CONECT N8 3 N7 C9 C25 CONECT C9 4 N8 C10 H9 H9A CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 3 N12 S14 C21 CONECT S14 2 C13 C15 CONECT C15 3 S14 C16 C20 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C15 C19 C21 CONECT C21 3 C13 C20 C22 CONECT C22 3 C21 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 HN24 HN2A CONECT C25 3 C1 N8 H25 CONECT C26 4 C1 N27 H26 H26A CONECT N27 3 C26 C28 HN27 CONECT C28 4 N27 H28 H28A H28B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN12 1 N12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN24 1 N24 CONECT HN2A 1 N24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET O26 57 HETNAM O26 2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1- HETNAM 2 O26 yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3- HETNAM 3 O26 carboxamide FORMUL O26 C20 H29 N5 O2 S1 RESIDUE O27 62 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 N6 C9 CONECT N6 2 C5 N7 CONECT N7 3 N6 C8 C14 CONECT C8 3 N7 C9 C13 CONECT C9 3 C5 C8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT C14 4 N7 C15 H14 H14A CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT C22 3 C27 C21 C18 CONECT O28 1 C27 CONECT S19 2 C20 C18 CONECT C27 3 C22 O28 N29 CONECT N17 3 C15 C18 HN17 CONECT C21 3 C22 C20 C23 CONECT C20 3 S19 C21 C26 CONECT C18 3 C22 S19 N17 CONECT C23 4 C21 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C20 C25 H26 H26A CONECT N29 3 C27 C30 HN29 CONECT C30 4 N29 C31 C34 H30 CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 HN32 CONECT C33 4 N32 C34 H33 H33A CONECT C34 4 C30 C33 H34 H34A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN17 1 N17 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 END HET O27 62 HETNAM O27 N-[(3R)-pyrrolidin-3-yl]-2-({[3-(trifluoromethyl)-4,5,6 HETNAM 2 O27 ,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tet HETNAM 3 O27 rahydro-1-benzothiophene-3-carboxamide FORMUL O27 C23 H28 F3 N5 O2 S1 RESIDUE O28 50 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 N6 C9 CONECT N6 2 C5 N7 CONECT N7 3 N6 C8 C14 CONECT C8 3 N7 C9 C13 CONECT C9 3 C5 C8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT C14 4 N7 C15 H14 H14A CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 3 N17 S19 C22 CONECT S19 2 C18 C20 CONECT C20 3 S19 C21 C26 CONECT C21 3 C20 C22 C23 CONECT C22 3 C18 C21 C27 CONECT C23 4 C21 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C20 C25 H26 H26A CONECT C27 3 C22 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 HN29 HN2A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN17 1 N17 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN29 1 N29 CONECT HN2A 1 N29 END HET O28 50 HETNAM O28 2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol- HETNAM 2 O28 1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene- HETNAM 3 O28 3-carboxamide FORMUL O28 C19 H21 F3 N4 O2 S1 RESIDUE O29 64 CONECT O1 1 C2 CONECT C2 3 O1 N3 C4 CONECT N3 3 C2 C30 HN3 CONECT C4 3 C2 C5 C12 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 C10 H6 H6A CONECT C7 3 C5 C8 S11 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C6 C9 H10 H10A CONECT S11 2 C7 C12 CONECT C12 3 C4 S11 N13 CONECT N13 3 C12 C14 HN13 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 N17 H16 H16A CONECT N17 3 C16 N18 C24 CONECT N18 2 N17 C19 CONECT C19 3 N18 C20 C25 CONECT C20 4 C19 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT C24 3 N17 C25 C27 CONECT C25 3 C19 C24 C26 CONECT C26 4 C25 C29 H26 H26A CONECT C27 4 C24 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C26 C28 H29 H29A CONECT C30 4 N3 C31 H30 H30A CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 H33 H33A H33B CONECT C34 4 N32 H34 H34A H34B CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN13 1 N13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET O29 64 HETNAM O29 N-[2-(dimethylamino)ethyl]-2-({[3-(trifluoromethyl)-4,5 HETNAM 2 O29 ,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-t HETNAM 3 O29 etrahydro-1-benzothiophene-3-carboxamide FORMUL O29 C23 H30 F3 N5 O2 S1 RESIDUE O2C 34 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HOP3 1 O3P END HET O2C 34 HETNAM O2C 3'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL O2C C9 H14 N3 O7 P1 RESIDUE O2G 43 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P HP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 CM1 CM2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CM1 4 N2 HM1 HM1A HM1B CONECT CM2 4 N2 HM2 HM2A HM2B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HM1 1 CM1 CONECT HM1A 1 CM1 CONECT HM1B 1 CM1 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT OP3 2 P HP3 CONECT HP3 1 OP3 CONECT HP1 1 OP1 END HET O2G 43 HETNAM O2G 2'-DEOXY-N,N-DIMETHYL-5'-O-[OXIDO(OXO)PHOSPHONIO]GUANOS HETNAM 2 O2G INE FORMUL O2G C12 H18 N5 O7 P1 RESIDUE O2N 78 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C15 H3 CONECT C4 3 C2 C19 H4 CONECT C5 3 C10 C20 H5 CONECT C6 3 C11 C17 H6 CONECT C7 3 C12 C17 H7 CONECT C8 3 C13 C18 H8 CONECT C9 3 C14 C18 H9 CONECT C10 3 C5 C21 H10 CONECT C11 3 C6 C23 H11 CONECT C12 3 C7 C23 H12 CONECT C13 3 C8 C24 H13 CONECT C14 3 C9 C24 H14 CONECT C15 3 C3 C19 C27 CONECT C16 3 C20 C22 C28 CONECT C17 3 C6 C7 C35 CONECT C18 3 C8 C9 C35 CONECT C19 3 C4 C15 C32 CONECT C20 3 C5 C16 C33 CONECT C21 3 C10 C22 O41 CONECT C22 3 C16 C21 O42 CONECT C23 3 C11 C12 O43 CONECT C24 3 C13 C14 O44 CONECT C25 3 C26 H251 H252 CONECT C26 3 C25 C34 H26 CONECT C27 3 C15 N36 O39 CONECT C28 3 C16 O38 O40 CONECT C29 4 O41 O42 H291 H292 CONECT C30 4 O43 H301 H302 H303 CONECT C31 4 O44 H311 H312 H313 CONECT C32 4 C19 N37 H321 H322 CONECT C33 4 C20 N37 H331 H332 CONECT C34 4 C26 N37 H341 H342 CONECT C35 4 C17 C18 N36 H35 CONECT N36 3 C27 C35 H36 CONECT N37 3 C32 C33 C34 CONECT O38 2 C28 H38 CONECT O39 1 C27 CONECT O40 1 C28 CONECT O41 2 C21 C29 CONECT O42 2 C22 C29 CONECT O43 2 C23 C30 CONECT O44 2 C24 C31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H35 1 C35 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H36 1 N36 CONECT H38 1 O38 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET O2N 78 HETNAM O2N 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(p HETNAM 2 O2N rop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxyl HETNAM 3 O2N ic acid FORMUL O2N C35 H34 N2 O7 RESIDUE O2W 52 CONECT CAA 4 OAQ HAA HAAA HAAB CONECT NAB 3 CAW HNAB HNAA CONECT OAC 1 CAS CONECT OAD 1 CAT CONECT OAE 1 CAU CONECT OAF 1 CAV CONECT CAG 4 CAH CAY HAG HAGA CONECT CAH 4 CAG CBC HAH HAHA CONECT CAI 3 CAK CAW HAI CONECT CAJ 3 CAL CAW HAJ CONECT CAK 3 CAI CAX HAK CONECT CAL 3 CAJ CAX HAL CONECT CAM 4 CAO CAY HAM HAMA CONECT CAN 4 OAR CAS HAN HANA CONECT CAO 4 CAM CBC HAO HAOA CONECT NAP 3 CAT CBC HNAP CONECT OAQ 2 CAA CAS CONECT OAR 2 CAN CAT CONECT CAS 3 OAC CAN OAQ CONECT CAT 3 OAD NAP OAR CONECT CAU 3 OAE CAZ NBB CONECT CAV 3 OAF CBA NBB CONECT CAW 3 NAB CAI CAJ CONECT CAX 3 CAK CAL NBB CONECT CAY 4 CAG CAM CAZ HAY CONECT CAZ 4 CAU CAY CBA HAZ CONECT CBA 4 CAV CAZ CBC HBA CONECT NBB 3 CAU CAV CAX CONECT CBC 4 CAH CAO NAP CBA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA END HET O2W 52 HETNAM O2W methyl ({[(3aR,4R,7R,7aR)-2-(4-aminophenyl)-1,3-dioxooc HETNAM 2 O2W tahydro-4H-4,7-ethanoisoindol-4-yl]carbamoyl}oxy)acetat HETNAM 3 O2W e FORMUL O2W C20 H23 N3 O6 RESIDUE O30 61 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 N6 C9 CONECT N6 2 C5 N7 CONECT N7 3 N6 C8 C14 CONECT C8 3 N7 C9 C13 CONECT C9 3 C5 C8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT C14 4 N7 C15 H14 H14A CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 3 N17 S19 C22 CONECT S19 2 C18 C20 CONECT C20 3 S19 C21 C26 CONECT C21 3 C20 C22 C23 CONECT C22 3 C18 C21 C27 CONECT C23 4 C21 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C20 C25 H26 H26A CONECT C27 3 C22 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 HN29 CONECT C30 4 N29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 N33 H32 H32A CONECT N33 3 C32 HN33 HN3A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN17 1 N17 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN33 1 N33 CONECT HN3A 1 N33 END HET O30 61 HETNAM O30 N-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetr HETNAM 2 O30 ahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro HETNAM 3 O30 -1-benzothiophene-3-carboxamide FORMUL O30 C22 H28 F3 N5 O2 S1 RESIDUE O33 99 CONECT C30 3 C31 N5 H30 CONECT C31 3 C30 C28 H31 CONECT C28 3 C31 C27 C23 CONECT C27 3 C28 C29 C26 CONECT C29 3 C27 N5 H29 CONECT C23 3 C28 C24 O6 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 C25 H26 CONECT C21 4 C1 O6 H211 H212 CONECT C1 3 C21 O5 N1 CONECT N5 2 C30 C29 CONECT O6 2 C23 C21 CONECT O5 1 C1 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C20 C3 H2 CONECT C20 4 C2 S2 H201 H202 CONECT S2 2 C20 C22 CONECT C22 4 S2 H221 H222 H223 CONECT C3 3 C2 O3 N2 CONECT O3 1 C3 CONECT C6 3 O2 C5 N3 CONECT N2 3 C3 C4 HN2 CONECT O2 1 C6 CONECT C5 4 C6 C4 O1 H5 CONECT C8 3 C7 C9 C13 CONECT C7 4 C8 C4 H71 H72 CONECT C11 3 C10 C12 H11 CONECT C4 4 N2 C5 C7 H4 CONECT O1 2 C5 HO1 CONECT C9 3 C8 C10 H9 CONECT C13 3 C8 C12 H13 CONECT C10 3 C11 C9 H10 CONECT C12 3 C11 C13 H12 CONECT C17 3 O4 C16 N4 CONECT N3 3 C6 C16 C14 CONECT O4 1 C17 CONECT C16 4 C17 N3 C15 H16 CONECT C15 4 C16 C18 C19 S1 CONECT C14 4 N3 S1 H141 H142 CONECT C18 4 C15 H181 H182 H183 CONECT C19 4 C15 H191 H192 H193 CONECT S1 2 C15 C14 CONECT N4 3 C17 C32 HN4 CONECT O7 2 C36 HO7 CONECT C32 4 N4 C33 C36 H32 CONECT C33 3 C32 C37 C34 CONECT C37 3 C33 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C36 4 O7 C32 C35 H36 CONECT C34 3 C33 C40 C35 CONECT C40 3 C34 C39 H40 CONECT C39 3 C38 C40 H39 CONECT C35 4 C36 C34 H351 H352 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H29 1 C29 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C11 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN4 1 N4 CONECT HO7 1 O7 CONECT H32 1 C32 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H36 1 C36 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H351 1 C35 CONECT H352 1 C35 END HET O33 99 HETSYN O33 KNI-10033 HETNAM O33 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3- HETNAM 2 O33 [(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]- HETNAM 3 O33 S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimet HETNAM 4 O33 hyl-1,3-thiazolidine-4-carboxamide FORMUL O33 C40 H45 N5 O7 S2 RESIDUE O38 57 CONECT N6 1 C23 CONECT C23 2 N6 C22 CONECT C22 4 C23 O H1 H2 CONECT O 2 C22 C21 CONECT C21 3 O C4 C20 CONECT C4 3 C21 C2 C5 CONECT C2 3 C4 C1 C3 CONECT C1 3 C2 N H3 CONECT C3 3 C2 N1 H4 CONECT N1 2 C3 N CONECT N 3 C1 N1 C CONECT C 4 N H5 H6 H7 CONECT C20 3 C21 C7 H8 CONECT C7 3 C20 C6 N2 CONECT C6 3 C7 C5 H9 CONECT C5 3 C4 C6 H10 CONECT N2 3 C7 C8 H11 CONECT C8 3 N2 N5 C9 CONECT N5 2 C8 C13 CONECT C13 3 N5 C11 N4 CONECT C11 3 C13 C12 C10 CONECT C12 2 C11 N3 CONECT N3 1 C12 CONECT C10 3 C11 C9 H12 CONECT C9 3 C8 C10 H13 CONECT N4 3 C13 C14 H14 CONECT C14 4 N4 C19 C15 H15 CONECT C19 4 C14 C18 H16 H17 CONECT C18 4 C19 C17 H18 H19 CONECT C17 4 C18 C16 H20 H21 CONECT C16 4 C17 C15 H22 H23 CONECT C15 4 C14 C16 H24 H25 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C CONECT H6 1 C CONECT H7 1 C CONECT H8 1 C20 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 N2 CONECT H12 1 C10 CONECT H13 1 C9 CONECT H14 1 N4 CONECT H15 1 C14 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C17 CONECT H21 1 C17 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C15 CONECT H25 1 C15 END HET O38 57 HETNAM O38 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl HETNAM 2 O38 ]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile FORMUL O38 C24 H25 N7 O1 RESIDUE O3N 78 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C15 CONECT C8 3 C10 C12 C16 CONECT C9 3 C4 C7 C26 CONECT C10 3 C5 C8 C27 CONECT C11 3 C6 C12 O40 CONECT C12 3 C8 C11 O39 CONECT C13 3 C14 H131 H132 CONECT C14 3 C13 C28 H14 CONECT C15 3 C7 N32 O36 CONECT C16 3 C8 O34 O37 CONECT C17 3 C29 O35 O38 CONECT C18 4 C19 C20 H181 H182 CONECT C19 4 C18 C21 H191 H192 CONECT C20 4 C18 C22 H201 H202 CONECT C21 4 C19 C24 H211 H212 CONECT C22 4 C20 C24 H221 H222 CONECT C23 4 C25 O39 H231 H232 CONECT C24 4 C21 C22 C30 H24 CONECT C25 4 C23 C31 O40 H25 CONECT C26 4 C9 N33 H261 H262 CONECT C27 4 C10 N33 H271 H272 CONECT C28 4 C14 N33 H281 H282 CONECT C29 4 C17 C31 H291 H292 CONECT C30 4 C24 N32 H301 H302 CONECT C31 4 C25 C29 H311 H312 CONECT N32 3 C15 C30 H32 CONECT N33 3 C26 C27 C28 CONECT O34 2 C16 H34 CONECT O35 2 C17 H35 CONECT O36 1 C15 CONECT O37 1 C16 CONECT O38 1 C17 CONECT O39 2 C12 C23 CONECT O40 2 C11 C25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H32 1 N32 CONECT H34 1 O34 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H35 1 O35 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 END HET O3N 78 HETNAM O3N (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carba HETNAM 2 O3N moyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1 HETNAM 3 O3N ,4-benzodioxine-5-carboxylic acid FORMUL O3N C31 H38 N2 O7 RESIDUE O40 58 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 N8 CONECT N8 2 O7 C9 CONECT C9 3 C5 N8 C14 CONECT C10 3 C13 C42 H10 CONECT O11 2 C2 C15 CONECT C12 4 C3 C17 H12 H12A CONECT C13 3 C10 C16 H13 CONECT C14 4 C9 F38 F39 F40 CONECT C15 4 O11 C26 H15 H15A CONECT C16 3 C13 C18 C32 CONECT C17 4 C12 C20 H17 H17A CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C42 H19 CONECT C20 4 C17 H20 H20A H20B CONECT N21 3 C22 C23 C29 CONECT C22 4 N21 H22 H22A H22B CONECT C23 3 N21 N24 O33 CONECT N24 3 C23 C42 HN24 CONECT C26 4 C15 C29 H26 H26A CONECT C29 4 N21 C26 H29 H29A CONECT O30 1 C32 CONECT C32 3 C16 O30 O34 CONECT O33 1 C23 CONECT O34 2 C32 HO34 CONECT F38 1 C14 CONECT F39 1 C14 CONECT F40 1 C14 CONECT C42 3 C10 C19 N24 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN24 1 N24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HO34 1 O34 END HET O40 58 HETNAM O40 4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benziso HETNAM 2 O40 xazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid FORMUL O40 C23 H24 F3 N3 O5 RESIDUE O43 72 CONECT O01 1 C02 CONECT C02 3 O01 N03 C07 CONECT N03 3 C02 C04 H1 CONECT C04 4 N03 C05 C06 H2 CONECT C05 4 C04 C06 H3 H4 CONECT C06 4 C04 C05 H5 H6 CONECT C07 3 C02 C08 C12 CONECT C08 3 C07 C09 H7 CONECT C09 3 C08 C10 H8 CONECT C10 3 C09 C11 C13 CONECT C11 3 C10 C12 H9 CONECT C12 3 C07 C11 H10 CONECT C13 3 C10 C14 N17 CONECT C14 3 C13 N15 H11 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 C28 CONECT N17 3 C13 C16 N18 CONECT N18 2 N17 C19 CONECT C19 3 N18 N20 C27 CONECT N20 3 C19 C21 H12 CONECT C21 4 N20 C22 C26 H13 CONECT C22 4 C21 C23 H14 H15 CONECT C23 4 C22 C24 H16 H17 CONECT C24 4 C23 C25 H18 H19 CONECT C25 4 C24 C26 H20 H21 CONECT C26 4 C21 C25 H22 H23 CONECT C27 3 C19 C28 H24 CONECT C28 3 C16 C27 N29 CONECT N29 3 C28 C30 H25 CONECT C30 4 N29 C31 H26 H27 CONECT C31 4 C30 C32 C36 H28 CONECT C32 4 C31 C33 H29 H30 CONECT C33 4 C32 O34 H31 H32 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H33 H34 CONECT C36 4 C31 C35 H35 H36 CONECT H1 1 N03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C05 CONECT H5 1 C06 CONECT H6 1 C06 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C14 CONECT H12 1 N20 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 N29 CONECT H26 1 C30 CONECT H27 1 C30 CONECT H28 1 C31 CONECT H29 1 C32 CONECT H30 1 C32 CONECT H31 1 C33 CONECT H32 1 C33 CONECT H33 1 C35 CONECT H34 1 C35 CONECT H35 1 C36 CONECT H36 1 C36 END HET O43 72 HETNAM O43 4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmeth HETNAM 2 O43 yl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylben HETNAM 3 O43 zamide FORMUL O43 C28 H36 N6 O2 RESIDUE O47 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C20 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C12 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 F8 F9 F10 CONECT F8 1 C7 CONECT F9 1 C7 CONECT F10 1 C7 CONECT N11 2 C12 C16 CONECT C12 3 C5 N11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 C17 CONECT N15 2 C14 C16 CONECT C16 3 N11 N15 C25 CONECT C17 4 C14 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 H19 H19A H19B CONECT C20 3 C3 N21 O22 CONECT N21 3 C20 C23 C24 CONECT O22 1 C20 CONECT C23 4 N21 H23 H23A H23B CONECT C24 4 N21 H24 H24A H24B CONECT C25 3 C16 N26 H25 CONECT N26 2 C25 HN26 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT HN26 1 N26 END HET O47 45 HETNAM O47 3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dime HETNAM 2 O47 thyl-5-(trifluoromethyl)benzamide FORMUL O47 C18 H19 F3 N4 O1 RESIDUE O48 38 CONECT C1 4 C2 O3 H1 H1A CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 O3 CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 S1 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C1 S1 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET O48 38 HETSYN O48 n-decyl sulfamate HETNAM O48 decyl sulfamate FORMUL O48 C10 H23 N1 O3 S1 RESIDUE O4B 42 CONECT CAA 4 OAM CAB HAA1 HAA2 CONECT OAM 2 CAA CAC CONECT CAC 4 OAM CAD HAC1 HAC2 CONECT CAD 4 CAC OAO HAD1 HAD2 CONECT OAO 2 CAD CAG CONECT CAG 4 OAO CAH HAG1 HAG2 CONECT CAH 4 CAG OAQ HAH1 HAH2 CONECT OAQ 2 CAH CAK CONECT CAK 4 OAQ CAL HAK1 HAK2 CONECT CAL 4 CAK OAR HAL1 HAL2 CONECT OAR 2 CAL CAJ CONECT CAJ 4 OAR CAI HAJ1 HAJ2 CONECT CAI 4 CAJ OAP HAI1 HAI2 CONECT OAP 2 CAI CAF CONECT CAF 4 OAP CAE HAF1 HAF2 CONECT CAE 4 CAF OAN HAE1 HAE2 CONECT OAN 2 CAE CAB CONECT CAB 4 CAA OAN HAB1 HAB2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE END HET O4B 42 HETNAM O4B 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE FORMUL O4B C12 H24 O6 RESIDUE O4M 13 CONECT MN 4 O4 O3 O2 O1 CONECT O4 3 MN HO41 HO42 CONECT O3 3 MN HO31 HO32 CONECT O2 3 MN HO21 HO22 CONECT O1 3 MN HO11 HO12 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET O4M 13 HETNAM O4M MANGANESE TETRAHYDRATE ION FORMUL O4M H8 Mn1 O4 2+ RESIDUE O4N 73 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C11 H3 CONECT C4 3 C2 C14 H4 CONECT C5 3 C8 C15 H5 CONECT C6 3 C9 C13 H6 CONECT C7 3 C10 C13 H7 CONECT C8 3 C5 C16 H8 CONECT C9 3 C6 C18 H9 CONECT C10 3 C7 C18 H10 CONECT C11 3 C3 C14 C21 CONECT C12 3 C15 C17 C22 CONECT C13 3 C6 C7 C31 CONECT C14 3 C4 C11 C26 CONECT C15 3 C5 C12 C27 CONECT C16 3 C8 C17 O37 CONECT C17 3 C12 C16 O38 CONECT C18 3 C9 C10 O39 CONECT C19 3 C20 H191 H192 CONECT C20 3 C19 C28 H20 CONECT C21 3 C11 N32 O35 CONECT C22 3 C12 O34 O36 CONECT C23 4 O37 O38 H231 H232 CONECT C24 4 C29 H241 H242 H243 CONECT C25 4 O39 H251 H252 H253 CONECT C26 4 C14 N33 H261 H262 CONECT C27 4 C15 N33 H271 H272 CONECT C28 4 C20 N33 H281 H282 CONECT C29 4 C24 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C13 C30 N32 H31 CONECT N32 3 C21 C31 H32 CONECT N33 3 C26 C27 C28 CONECT O34 2 C22 H34 CONECT O35 1 C21 CONECT O36 1 C22 CONECT O37 2 C16 C23 CONECT O38 2 C17 C23 CONECT O39 2 C18 C25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H31 1 C31 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H32 1 N32 CONECT H34 1 O34 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H301 1 C30 CONECT H302 1 C30 END HET O4N 73 HETNAM O4N 5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL HETNAM 2 O4N ]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CA HETNAM 3 O4N RBOXYLIC ACID FORMUL O4N C31 H34 N2 O6 RESIDUE O58 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 N11 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 N10 CONECT N10 2 N9 N11 CONECT N11 2 N7 N10 CONECT CL12 1 C3 CONECT C13 4 C5 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 N16 O17 CONECT N16 3 C15 C18 HN16 CONECT O17 1 C15 CONECT C18 4 N16 C19 C28 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 HN21 CONECT C22 3 N21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C35 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 4 C18 C29 H28 H28A CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 4 C25 C36 H35 H35A CONECT C36 3 C35 O37 O38 CONECT O37 2 C36 HO37 CONECT O38 1 C36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT HN21 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO37 1 O37 END HET O58 63 HETNAM O58 {4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoy HETNAM 2 O58 l}-L-phenylalanyl)amino]phenyl}acetic acid FORMUL O58 C27 H25 Cl1 N6 O4 RESIDUE O59 38 CONECT C1 4 C2 O3 H1 H1A CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 O3 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 S2 HN2 HN2A CONECT O2 1 S1 CONECT S2 4 N2 O4 O5 O6 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C1 S1 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 S2 C8 CONECT C5 4 C4 C6 H5 H5A CONECT O5 1 S2 CONECT C6 4 C5 C7 H6 H6A CONECT O6 1 S2 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 O4 C7 H8 H8A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET O59 38 HETSYN O59 1,8-Octanediol disulfamate HETNAM O59 octane-1,8-diyl disulfamate FORMUL O59 C8 H20 N2 O6 S2 RESIDUE O5U 71 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C10 C12 C13 CONECT C8 3 C3 C9 C16 CONECT C9 3 C4 C8 C18 CONECT C10 3 C5 C7 C21 CONECT C11 3 C6 C12 O37 CONECT C12 3 C7 C11 O36 CONECT C13 3 C7 O31 O33 CONECT C14 3 C22 N29 O34 CONECT C15 3 C23 O32 O35 CONECT C16 4 C8 C19 H161 H162 CONECT C17 4 C20 O36 H171 H172 CONECT C18 4 C9 C19 C21 H18 CONECT C19 4 C16 C18 N29 H19 CONECT C20 4 C17 C24 O37 H20 CONECT C21 4 C10 C18 H211 H212 CONECT C22 4 C14 C25 H221 H222 CONECT C23 4 C15 C24 H231 H232 CONECT C24 4 C20 C23 H241 H242 CONECT C25 4 C22 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 N30 H281 H282 CONECT N29 3 C14 C19 H29 CONECT N30 3 C28 H301 H302 CONECT O31 2 C13 H31 CONECT O32 2 C15 H32 CONECT O33 1 C13 CONECT O34 1 C14 CONECT O35 1 C15 CONECT O36 2 C12 C17 CONECT O37 2 C11 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H31 1 O31 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H29 1 N29 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 O32 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 N30 CONECT H302 1 N30 END HET O5U 71 HETNAM O5U (2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro- HETNAM 2 O5U 1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dih HETNAM 3 O5U ydro-1,4-benzodioxine-5-carboxylic acid FORMUL O5U C28 H34 N2 O7 RESIDUE O60 44 CONECT C1 4 C2 O3 H1 H1A CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 O3 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 S2 HN2 HN2A CONECT O2 1 S1 CONECT S2 4 N2 O4 O5 O6 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C1 S1 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 S2 C10 CONECT C5 4 C4 C6 H5 H5A CONECT O5 1 S2 CONECT C6 4 C5 C7 H6 H6A CONECT O6 1 S2 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 O4 C9 H10 H10A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET O60 44 HETSYN O60 1,10-decanediol disulfamate HETNAM O60 decane-1,10-diyl disulfamate FORMUL O60 C10 H24 N2 O6 S2 RESIDUE O61 63 CONECT C20 3 C21 O22 N19 CONECT C21 3 C20 C23 C25 CONECT O22 1 C20 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C27 H24 CONECT C25 3 C21 C26 H25 CONECT C26 3 C25 C27 S31 CONECT C27 3 C24 C26 N28 CONECT N28 3 C27 C29 HN28 CONECT C29 3 N28 C30 O32 CONECT C30 4 C29 S31 H30 H30A CONECT S31 2 C26 C30 CONECT O32 1 C29 CONECT N19 3 C20 C17 HN19 CONECT C17 4 N19 C16 C18 H17 CONECT C16 3 C17 O39 N15 CONECT O39 1 C16 CONECT C18 4 C17 C33 H18 H18A CONECT C33 3 C18 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C38 3 C33 C37 H38 CONECT C35 3 C34 C36 H35 CONECT C37 3 C38 C36 H37 CONECT C36 3 C35 C37 H36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 N8 CONECT CL7 1 C3 CONECT N8 3 C6 C9 N12 CONECT C9 3 N8 N10 H9 CONECT N10 2 C9 N11 CONECT N11 2 N10 N12 CONECT N12 2 N8 N11 CONECT C13 4 C5 C14 H13 H13A CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C16 C14 HN15 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN28 1 N28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HN19 1 N19 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 END HET O61 63 HETNAM O61 N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethy HETNAM 2 O61 l}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2 HETNAM 3 O61 H-1,4-benzothiazine-7-carboxamide FORMUL O61 C27 H24 Cl1 N7 O3 S1 RESIDUE O62 60 CONECT C2 3 C3 C6 O1 CONECT C3 3 C2 C4 C37 CONECT C4 3 C3 N5 C9 CONECT C6 4 C2 C7 C8 H6 CONECT C10 3 C11 C9 CL15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 CL16 CONECT C22 3 C19 C21 C23 CONECT C24 3 C25 C27 C23 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C27 3 C24 C28 C32 CONECT C34 3 C20 O35 O36 CONECT C37 4 C3 O33 H37 H37A CONECT O1 2 C2 N5 CONECT N5 2 C4 O1 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 3 C4 C10 C14 CONECT CL15 1 C10 CONECT CL16 1 C14 CONECT C17 3 C18 C20 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C22 C18 H19 CONECT C20 3 C34 C17 C21 CONECT C21 3 C22 C26 C20 CONECT C23 3 C22 C24 H23 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 O33 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT O33 2 C37 C30 CONECT O35 1 C34 CONECT O36 2 C34 HO36 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HO36 1 O36 END HET O62 60 HETNAM O62 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol HETNAM 2 O62 -4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid FORMUL O62 C30 H23 Cl2 N1 O4 RESIDUE O64 30 CONECT C1 3 C2 C6 C16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 CL7 CONECT CL7 1 C6 CONECT C8 3 C5 N9 O10 CONECT N9 3 C8 C11 HN9 CONECT O10 1 C8 CONECT C11 4 N9 C12 C14 H11 CONECT C12 3 C11 O13 H12 CONECT O13 1 C12 CONECT C14 4 C11 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C1 F17 F18 F19 CONECT F17 1 C16 CONECT F18 1 C16 CONECT F19 1 C16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET O64 30 HETNAM O64 2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)ben HETNAM 2 O64 zamide FORMUL O64 C12 H11 Cl1 F3 N1 O2 RESIDUE O73 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 O8 O9 CONECT O8 1 N7 CONECT O9 1 N7 CONECT O10 2 C3 C11 CONECT C11 4 O10 C12 H11 H11A CONECT C12 3 C11 C13 C16 CONECT C13 3 C12 N14 C21 CONECT N14 3 C13 C15 C22 CONECT C15 3 N14 C16 C17 CONECT C16 3 C12 C15 C20 CONECT C17 3 C15 C18 O23 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 N25 CONECT C20 3 C16 C19 O24 CONECT C21 4 C13 H21 H21A H21B CONECT C22 4 N14 H22 H22A H22B CONECT O23 1 C17 CONECT O24 1 C20 CONECT N25 3 C19 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 N30 H29 H29A CONECT N30 3 C29 HN30 HN3A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT HN30 1 N30 CONECT HN3A 1 N30 END HET O73 54 HETNAM O73 5-[(4-aminobutyl)amino]-1,2-dimethyl-3-[(4-nitrophenoxy HETNAM 2 O73 )methyl]-1H-indole-4,7-dione FORMUL O73 C21 H24 N4 O5 RESIDUE O74 39 CONECT CL 1 CAB CONECT CAB 3 CL CAC CAE CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAG HAD CONECT CAG 3 CAD CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAB CAF NAJ CONECT NAJ 3 CAE C6 H14 CONECT C6 3 NAJ N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 CAI C4 CONECT CAI 3 C5 CAH HAI CONECT CAH 3 CAI CAK HAH CONECT CAK 3 CAH CAO HAK CONECT CAO 3 CAK C4 HAO CONECT C4 3 C5 CAO N3 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 CAS CONECT CAS 3 C2 CAT CAV CONECT CAT 3 CAS CAW HAT CONECT CAW 3 CAT CAY HAW1 CONECT CAY 3 CAW CAX HAY CONECT CAX 3 CAY CAV HAX CONECT CAV 3 CAS CAX OAU CONECT OAU 1 CAV CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HAT 1 CAT CONECT HAW1 1 CAW CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT H3 1 N3 CONECT H14 1 NAJ END HET O74 39 HETNAM O74 6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohex HETNAM 2 O74 a-2,4-dien-1-one FORMUL O74 C20 H14 Cl1 N3 O1 RESIDUE O75 64 CONECT C1 3 N2 C6 C12 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 C7 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT C7 2 C3 N8 CONECT N8 1 C7 CONECT C9 4 C5 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C12 3 C1 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C22 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 4 C16 F19 F20 F21 CONECT F19 1 C18 CONECT F20 1 C18 CONECT F21 1 C18 CONECT C22 3 C14 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 C32 CONECT C25 4 N24 C26 H25 H25A CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 4 N24 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT N34 3 C33 C35 C36 CONECT C35 4 N34 H35 H35A H35B CONECT C36 4 N34 H36 H36A H36B CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET O75 64 HETNAM O75 N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimet HETNAM 2 O75 hylamino)ethyl]-5-(trifluoromethyl)benzamide FORMUL O75 C27 H28 F3 N5 O1 RESIDUE O7E 43 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1 CONECT O2P 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' O2' C1' H8 CONECT O2' 2 C2' H9 CONECT C1' 4 O4' C2' N1 H10 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H11 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H12 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 C8 CONECT C8 4 O72 C9 H13 H14 CONECT C9 4 C8 H15 H16 H17 CONECT H1 1 O1P CONECT H2 1 O2P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C1' CONECT H11 1 N3 CONECT H12 1 C5 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C9 END HET O7E 43 HETNAM O7E 6-(ethoxycarbonyl)uridine 5'-(dihydrogen phosphate) FORMUL O7E C12 H17 N2 O11 P1 RESIDUE O7M 40 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1 CONECT O2P 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' O2' C1' H8 CONECT O2' 2 C2' H9 CONECT C1' 4 O4' C2' N1 H10 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H11 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H12 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 C8 CONECT C8 4 O72 H15 H16 H17 CONECT H1 1 O1P CONECT H2 1 O2P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C1' CONECT H11 1 N3 CONECT H12 1 C5 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C8 END HET O7M 40 HETNAM O7M 6-(methoxycarbonyl)uridine 5'-(dihydrogen phosphate) FORMUL O7M C11 H15 N2 O11 P1 RESIDUE O7U 15 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 P4 HN3 CONECT N4 3 P4 HN4 HN4A CONECT O4 1 P4 CONECT P4 4 N3 N4 O4 C5 CONECT C5 3 P4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET O7U 15 HETNAM O7U (2R)-2-amino-2,5-dihydro-1,5,2-diazaphosphinin-6(1H)-on HETNAM 2 O7U e 2-oxide FORMUL O7U C3 H6 N3 O2 P1 RESIDUE O8A 40 CONECT C1 3 N1 C2 C6 CONECT F1 1 C8 CONECT N1 2 C1 C7 CONECT O1 2 C5 C8 CONECT S1 2 C10 C11 CONECT C2 3 C1 N2 C3 CONECT F2 1 C8 CONECT N2 3 C2 C7 C10 CONECT O2 1 C14 CONECT C3 3 C2 C4 H3 CONECT F3 1 C8 CONECT N3 3 C14 C15 HN3 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 N2 C9 CONECT C8 4 F1 O1 F2 F3 CONECT C9 4 C7 H9 H9A H9B CONECT C10 3 S1 N2 C13 CONECT C11 3 S1 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C10 C12 H13 CONECT C14 3 O2 N3 C11 CONECT C15 4 N3 C16 C17 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C15 C16 H17 H17A CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET O8A 40 HETNAM O8A N-cyclopropyl-5-[2-methyl-5-(trifluoromethoxy)-1H-benzi HETNAM 2 O8A midazol-1-yl]thiophene-2-carboxamide FORMUL O8A C17 H14 F3 N3 O2 S1 RESIDUE O8B 48 CONECT C11 4 C10 H11 H11A H11B CONECT C10 3 C11 C01 C09 CONECT C01 3 C10 C03 H01 CONECT C03 3 C01 C05 H03 CONECT C05 3 C03 C07 H05 CONECT C07 3 C05 C09 H07 CONECT C09 3 C10 C07 O15 CONECT O15 2 C09 C16 CONECT C16 4 O15 C19 H16 H16A CONECT C19 3 C16 O22 N20 CONECT O22 1 C19 CONECT N20 3 C19 C23 HN20 CONECT C23 3 N20 C24 C28 CONECT C24 3 C23 C31 H24 CONECT C28 3 C23 C26 H28 CONECT C26 3 C28 C30 H26 CONECT C30 3 C26 N34 C31 CONECT N34 2 C30 N33 CONECT C31 3 C24 C30 N32 CONECT N32 2 C31 N33 CONECT N33 3 N34 N32 C35 CONECT C35 3 N33 C36 C43 CONECT C36 3 C35 C38 H36 CONECT C38 3 C36 C40 H38 CONECT C40 3 C38 C45 C41 CONECT C45 4 C40 H45 H45A H45B CONECT C41 3 C40 C43 H41 CONECT C43 3 C35 C41 H43 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H01 1 C01 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H41 1 C41 CONECT H43 1 C43 END HET O8B 48 HETNAM O8B 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriaz HETNAM 2 O8B ol-5-yl]acetamide FORMUL O8B C22 H20 N4 O2 RESIDUE O8G 36 CONECT C1 4 C4 C14 H1 H1A CONECT C4 4 C1 N7 H4 H4A CONECT N7 3 C4 C8 C16 CONECT C8 4 N7 C11 H8 H8A CONECT C11 4 C8 C14 H11 H11A CONECT C14 4 C1 C11 C22 H14 CONECT C16 3 N7 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 N34 H18 H18A CONECT N21 2 C22 C25 CONECT C22 3 C14 N21 O23 CONECT O23 2 C22 N24 CONECT N24 2 O23 C25 CONECT C25 3 N21 N24 C26 CONECT C26 3 C25 C27 S33 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C31 H29 CONECT C31 3 C29 S33 H31 CONECT S33 2 C26 C31 CONECT N34 2 C18 N36 CONECT N36 2 N34 N37 CONECT N37 1 N36 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 END HET O8G 36 HETSYN O8G 2-azido-1-[4-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-pi HETSYN 2 O8G peridin-1-yl]-ethanone HETNAM O8G 1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl HETNAM 2 O8G )piperidine FORMUL O8G C13 H14 N6 O2 S1 RESIDUE O8H 58 CONECT C07 3 C05 C09 H07 CONECT C05 3 C07 C04 H05 CONECT C04 3 C05 I01 C02 CONECT I01 1 C04 CONECT C02 3 C04 C10 H02 CONECT C10 3 C02 C09 H10 CONECT C09 3 C07 C10 S12 CONECT S12 4 C09 O13 O16 N14 CONECT O13 1 S12 CONECT O16 1 S12 CONECT N14 3 S12 C17 HN14 CONECT C17 4 N14 C20 H17 H17A CONECT C20 3 C17 C24 N21 CONECT C24 3 C20 N23 H24 CONECT N21 2 C20 N22 CONECT N22 2 N21 N23 CONECT N23 3 C24 N22 C26 CONECT C26 4 N23 C29 H26 H26A CONECT C29 3 C26 O31 N30 CONECT O31 1 C29 CONECT N30 3 C29 C43 C32 CONECT C43 4 N30 C40 H43 H43A CONECT C40 4 C43 C38 H40 H40A CONECT C32 4 N30 C35 H32 H32A CONECT C35 4 C32 C38 H35 H35A CONECT C38 4 C40 C35 C46 H38 CONECT C46 3 C38 N50 O47 CONECT N50 2 C46 C49 CONECT O47 2 C46 N48 CONECT N48 2 O47 C49 CONECT C49 3 N50 N48 C51 CONECT C51 3 C49 C52 S58 CONECT C52 3 C51 C54 H52 CONECT C54 3 C52 C56 H54 CONECT C56 3 C54 S58 H56 CONECT S58 2 C51 C56 CONECT H07 1 C07 CONECT H05 1 C05 CONECT H02 1 C02 CONECT H10 1 C10 CONECT HN14 1 N14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H38 1 C38 CONECT H52 1 C52 CONECT H54 1 C54 CONECT H56 1 C56 END HET O8H 58 HETNAM O8H 4-iodo-N-[(1-{2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiaz HETNAM 2 O8H ol-5-yl)piperidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)met HETNAM 3 O8H hyl]benzenesulfonamide FORMUL O8H C22 H22 I1 N7 O4 S2 RESIDUE O8K 48 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C20 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 O7 C8 H6 CONECT O7 2 C6 HO7 CONECT C8 4 C6 O9 C11 H8 CONECT O9 2 C8 C10 CONECT C10 4 O9 H10 H10A H10B CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C2 C19 H20 H20A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 END HET O8K 48 HETNAM O8K (4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclot HETNAM 2 O8K etradeca-4,9-dien-1-one FORMUL O8K C17 H28 O3 RESIDUE O8M 46 CONECT O2 1 C4 CONECT C4 3 O2 C5 N1 CONECT C5 4 C4 N2 H5 H5A CONECT N2 3 C5 C6 C5' CONECT C6 4 N2 H6 H6A H6B CONECT C5' 4 N2 C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N5 C2' H1' CONECT N5 3 C1' C11 C7 CONECT C11 3 N5 N4 C12 CONECT N4 2 C11 C10 CONECT C10 3 N4 N3 H10 CONECT N3 2 C10 C9 CONECT C9 3 N3 N7 C12 CONECT N7 3 C9 HN7 HN7A CONECT C12 3 C11 C9 N6 CONECT N6 2 C12 C7 CONECT C7 3 N5 N6 C8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C8 4 C7 H8 H8A H8B CONECT N1 3 C4 HN1 HN1A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H10 1 C10 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN1 1 N1 CONECT HN1A 1 N1 END HET O8M 46 HETSYN O8M 5'-[(carboxamidomethyl)methylamino]-5'-deoxy-8-methylad HETSYN 2 O8M enosine HETNAM O8M 2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3 HETNAM 2 O8M ,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]a HETNAM 3 O8M cetamide FORMUL O8M C14 H21 N7 O4 RESIDUE O90 53 CONECT C1 3 C2 C8 C47 CONECT C2 3 C1 C4 H2 CONECT C4 3 C2 C5 CL46 CONECT C5 3 C4 C6 S10 CONECT C6 3 C5 C8 H6 CONECT C8 3 C1 C6 H8 CONECT S10 2 C5 C11 CONECT C11 4 S10 C14 H11 H11A CONECT C14 4 C11 C17 H14 H14A CONECT C17 4 C14 O20 H17 H17A CONECT O20 2 C17 C21 CONECT C21 3 O20 C22 C27 CONECT C22 3 C21 C23 C36 CONECT C23 3 C22 C24 O31 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C27 H25 CONECT C27 3 C21 C25 H27 CONECT C29 3 C24 N30 C32 CONECT N30 2 C29 O31 CONECT O31 2 C23 N30 CONECT C32 4 C29 F33 F34 F35 CONECT F33 1 C32 CONECT F34 1 C32 CONECT F35 1 C32 CONECT C36 4 C22 C39 H36 H36A CONECT C39 4 C36 C42 H39 H39A CONECT C42 4 C39 H42 H42A H42B CONECT CL46 1 C4 CONECT C47 4 C1 C50 H47 H47A CONECT C50 3 C47 O51 O52 CONECT O51 1 C50 CONECT O52 2 C50 HO52 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT HO52 1 O52 END HET O90 53 HETNAM O90 {3-chloro-4-[(3-{[7-propyl-3-(trifluoromethyl)-1,2-benz HETNAM 2 O90 isoxazol-6-yl]oxy}propyl)sulfanyl]phenyl}acetic acid FORMUL O90 C22 H21 Cl1 F3 N1 O4 S1 RESIDUE O92 44 CONECT C12 4 N3 H121 H122 H123 CONECT N3 3 C12 C6 H3 CONECT C6 3 N3 O1 C4 CONECT O1 1 C6 CONECT C4 3 C6 N2 C3 CONECT N2 2 C4 C1 CONECT C3 3 C4 N4 N1 CONECT N4 3 C3 H41N H42N CONECT N1 2 C3 C2 CONECT C2 3 N1 C1 H2 CONECT C1 3 N2 C2 C5 CONECT C5 3 C1 C11 C7 CONECT C11 3 C5 C10 H11 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CL1 C10 CONECT CL1 1 C9 CONECT C10 3 C11 C9 S1 CONECT S1 4 C10 O2 O3 N5 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N5 3 S1 C14 H5 CONECT C14 3 N5 C17 C13 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C15 H18 CONECT C15 3 C18 C16 H15 CONECT C16 3 C15 F2 C13 CONECT F2 1 C16 CONECT C13 3 C14 C16 F1 CONECT F1 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H3 1 N3 CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H5 1 N5 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H15 1 C15 END HET O92 44 HETNAM O92 3-AMINO-6-{4-CHLORO-3-[(2,3-DIFLUOROPHENYL)SULFAMOYL]PH HETNAM 2 O92 ENYL}-N-METHYLPYRAZINE-2-CARBOXAMIDE FORMUL O92 C18 H14 Cl1 F2 N5 O3 S1 RESIDUE O96 47 CONECT N1 3 C4 HN1 HN1A CONECT C4 3 N1 C5 O47 CONECT C5 3 C4 C6 O46 CONECT C6 4 C5 N8 C39 H6 CONECT N8 3 C6 C10 HN8 CONECT C10 3 N8 C11 O38 CONECT C11 3 C10 C12 C18 CONECT C12 3 C11 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 C17 O24 CONECT C17 3 C16 C18 C20 CONECT C18 3 C11 C17 CL19 CONECT CL19 1 C18 CONECT C20 4 C17 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT O24 2 C16 C25 CONECT C25 4 O24 C28 H25 H25A CONECT C28 3 C25 N29 C36 CONECT N29 2 C28 C30 CONECT C30 3 N29 C32 H30 CONECT C32 3 C30 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 3 C28 C34 H36 CONECT O38 1 C10 CONECT C39 4 C6 C42 H39 H39A CONECT C42 4 C39 H42 H42A H42B CONECT O46 1 C5 CONECT O47 1 C4 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 END HET O96 47 HETNAM O96 N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(py HETNAM 2 O96 ridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide FORMUL O96 C19 H17 Cl1 F3 N3 O4 RESIDUE OA1 22 CONECT BR1 1 C7 CONECT C7 3 BR1 C3 C11 CONECT C3 3 C7 C1 H3 CONECT C11 3 C7 C8 H11 CONECT C8 3 C11 C4 H8 CONECT C4 3 C8 C1 H4 CONECT C1 3 C3 C4 C2 CONECT C2 3 C1 O6 C5 CONECT O6 1 C2 CONECT C5 3 C2 O10 C9 CONECT O10 2 C5 C14 CONECT C14 3 O10 N15 N13 CONECT N15 3 C14 H151 H152 CONECT N13 2 C14 C9 CONECT C9 3 C5 N13 H9 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H151 1 N15 CONECT H152 1 N15 END HET OA1 22 HETNAM OA1 (2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE FORMUL OA1 C10 H7 Br1 N2 O2 RESIDUE OA2 40 CONECT O2 1 C1 CONECT C1 3 O2 C3 N13 CONECT C3 3 C1 O4 C5 CONECT O4 2 C3 C6 CONECT C6 3 O4 N8 N7 CONECT N8 3 C6 H81N H82N CONECT N7 2 C6 C5 CONECT C5 3 C3 N7 H5 CONECT N13 3 C1 C10 C16 CONECT C10 4 N13 C9 H101 H102 CONECT C9 3 C10 C11 C12 CONECT C11 3 C9 C14 H11 CONECT C14 3 C11 C17 H14 CONECT C17 3 C14 C15 H17 CONECT C15 3 C17 C12 H15 CONECT C12 3 C9 C15 H12 CONECT C16 4 N13 C18 H161 H162 CONECT C18 3 C16 C19 C20 CONECT C19 3 C18 C21 H19 CONECT C21 3 C19 C23 H21 CONECT C23 3 C21 C22 H23 CONECT C22 3 C23 C20 H22 CONECT C20 3 C18 C22 H20 CONECT H5 1 C5 CONECT H81N 1 N8 CONECT H82N 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H22 1 C22 END HET OA2 40 HETNAM OA2 2-AMINO-N,N-BIS(PHENYLMETHYL)-1,3-OXAZOLE-5-CARBOXAMIDE FORMUL OA2 C18 H17 N3 O2 RESIDUE OA3 27 CONECT O8 1 C3 CONECT C3 3 O8 C7 C1 CONECT C7 4 C3 C11 H71C H72C CONECT C11 4 C7 C38 C40 C5 CONECT C38 4 C11 H381 H382 H383 CONECT C40 4 C11 H401 H402 H403 CONECT C5 4 C11 C2 H51C H52C CONECT C2 3 C5 N6 C1 CONECT N6 2 C2 C12 CONECT C12 3 N6 N9 H12 CONECT N9 2 C12 C4 CONECT C4 3 N9 C1 N10 CONECT C1 3 C3 C2 C4 CONECT N10 3 C4 H101 H102 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H12 1 C12 CONECT H101 1 N10 CONECT H102 1 N10 END HET OA3 27 HETNAM OA3 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one FORMUL OA3 C10 H13 N3 O1 RESIDUE OA4 33 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 H71N H72N CONECT C8 3 C1 C9 H8 CONECT C9 3 C8 C12 H9 CONECT C12 3 C9 C13 CAP CONECT C13 3 C2 C12 C10 CONECT N14 3 C5 H141 H142 CONECT C26 3 C27 C25 H26 CONECT C27 3 C26 C22 H27 CONECT C10 4 C13 H101 H102 H103 CONECT C22 3 C27 C23 H22 CONECT C23 3 C22 CAP H23 CONECT CAP 3 C12 C23 C25 CONECT C25 3 C26 CAP H25 CONECT H8 1 C8 CONECT H71N 1 N7 CONECT H72N 1 N7 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 END HET OA4 33 HETNAM OA4 5-methyl-6-phenylquinazoline-2,4-diamine FORMUL OA4 C15 H14 N4 RESIDUE OA5 31 CONECT N10 3 C6 H101 H102 CONECT C6 3 N10 N8 N3 CONECT N8 2 C6 C5 CONECT C5 3 N8 N9 N2 CONECT N9 3 C5 H91N H92N CONECT N2 2 C5 C1 CONECT N3 2 C6 C1 CONECT C1 3 N2 N3 O4 CONECT O4 2 C1 C7 CONECT C7 4 O4 C11 H71C H72C CONECT C11 4 C7 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 3 O12 C15 C14 CONECT C15 3 C13 C17 H15 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C16 H18 CONECT C16 3 C18 C14 H16 CONECT C14 3 C13 C16 H14 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H91N 1 N9 CONECT H92N 1 N9 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H16 1 C16 END HET OA5 31 HETNAM OA5 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine FORMUL OA5 C11 H13 N5 O2 RESIDUE OAA 12 CONECT O1 1 C1 CONECT O2 1 C1 CONECT O4 1 C4 CONECT O5 2 C4 HO5 CONECT O3 1 C3 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 O3 C2 C4 CONECT C4 3 O4 O5 C3 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 END HET OAA 12 HETNAM OAA OXALOACETATE ION FORMUL OAA C4 H3 O5 1- RESIDUE OAC 25 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB1 CB2 HA CONECT CB1 4 CA CG HB11 HB12 CONECT CB2 4 CA HB21 HB22 HB23 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 OH CONECT OH 2 CD2 HH CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HXT 1 OXT END HET OAC 25 HETNAM OAC TRANS-O-HYDROXY-ALPHA-METHYL CINNAMATE FORMUL OAC C10 H12 O3 RESIDUE OAD 64 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H'4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H'3 CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H'2 CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H'1 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O5D CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O2D 2 C2D C6D CONECT O5D 2 PB C5D CONECT C5D 4 O5D C4D H5R1 H5R2 CONECT C4D 4 C5D O4D C3D HR'4 CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D HR'3 CONECT O3D 2 C3D HOR3 CONECT C2D 4 O2D C3D C1D HR'2 CONECT C1D 4 O4D C2D O1D HR'1 CONECT O1D 2 C1D HOR1 CONECT C6D 3 O2D O6D C7D CONECT O6D 1 C6D CONECT C7D 4 C6D H7R1 H7R2 H7R3 CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H'4 1 C4' CONECT H'3 1 C3' CONECT HO'3 1 O3' CONECT H'2 1 C2' CONECT HO'2 1 O2' CONECT H'1 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT HOB2 1 O2B CONECT H5R1 1 C5D CONECT H5R2 1 C5D CONECT HR'4 1 C4D CONECT HR'3 1 C3D CONECT HOR3 1 O3D CONECT HR'2 1 C2D CONECT HR'1 1 C1D CONECT HOR1 1 O1D CONECT H7R1 1 C7D CONECT H7R2 1 C7D CONECT H7R3 1 C7D END HET OAD 64 HETNAM OAD 2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE FORMUL OAD C17 H25 N5 O15 P2 RESIDUE OAE 46 CONECT O 2 C15 HO CONECT C1 4 C6 H1 H1A H1B CONECT N1 3 C3 C14 HN1 CONECT O1 2 C2 HO1 CONECT S1 2 C6 C13 CONECT C2 3 O1 O2 C12 CONECT N2 3 C4 HN2 HN2A CONECT O2 1 C2 CONECT C3 3 N1 O3 C4 CONECT N3 3 C12 C13 HN3 CONECT O3 1 C3 CONECT C4 4 N2 C3 C5 H4 CONECT O4 1 C15 CONECT C5 3 C4 C7 C11 CONECT C6 4 C1 S1 C12 C16 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 H11 CONECT C12 4 C2 N3 C6 H12 CONECT C13 4 S1 N3 C14 H13 CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 O O4 C14 CONECT C16 4 C6 H16 H16A H16B CONECT HO 1 O CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET OAE 46 HETNAM OAE (2S,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(car HETNAM 2 OAE boxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic HETNAM 3 OAE acid FORMUL OAE C16 H21 N3 O5 S1 RESIDUE OAF 16 CONECT O2 2 C1 HO2 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 O4 O3 C3 CONECT O4 2 C2 HO4 CONECT O3 2 C2 HO3 CONECT C3 4 C2 F1 F2 C4 CONECT F1 1 C3 CONECT F2 1 C3 CONECT C4 3 C3 O5 O6 CONECT O5 2 C4 HO5 CONECT O6 1 C4 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET OAF 16 HETNAM OAF 2,2-difluoro-3,3-dihydroxybutanedioic acid FORMUL OAF C4 H4 F2 O6 RESIDUE OAG 34 CONECT C1 4 N1 C10 H1 H1A CONECT N1 3 C1 C1' HN1 CONECT CL2 1 C11 CONECT CL5 1 C5' CONECT C9 3 C10 C4A H9 CONECT C1' 3 N1 C11 C6' CONECT N1' 2 C2' C8A CONECT C10 3 C1 C9 C7' CONECT C11 3 CL2 C1' C3' CONECT C12 3 C3' C5' H12 CONECT C2' 3 N1' N2' N3' CONECT N2' 3 C2' HN2' HN2A CONECT C3' 3 C11 C12 H3' CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C4A CONECT N4' 3 C4' HN4' HN4A CONECT C4A 3 C9 C4' C8A CONECT C5' 3 CL5 C12 C6' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C10 N8' H7' CONECT N8' 2 C7' C8A CONECT C8A 3 N1' C4A N8' CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN2' 1 N2' CONECT HN2A 1 N2' CONECT H3' 1 C3' CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H6' 1 C6' CONECT H7' 1 C7' END HET OAG 34 HETNAM OAG 6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrim HETNAM 2 OAG idine-2,4-diamine FORMUL OAG C14 H12 Cl2 N6 RESIDUE OAH 36 CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT O1P 2 P HO1P CONECT C2' 4 C1' C3' H2' H2'A CONECT O2P 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET OAH 36 HETNAM OAH 9-(2-deoxy-5-O-phosphono-alpha-D-threo-pentofuranosyl)- HETNAM 2 OAH 9H-purin-6-amine FORMUL OAH C10 H14 N5 O6 P1 RESIDUE OAI 26 CONECT C1 3 C2 C6 N11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N12 CONECT C4 3 C3 C5 C18 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C9 CONECT C9 3 C6 C10 H9 CONECT C10 3 C9 N11 H10 CONECT N11 3 C1 C10 H11 CONECT N12 3 C3 C13 H12 CONECT C13 3 N12 C14 O17 CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 H16 CONECT O17 1 C13 CONECT C18 3 C4 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 H20 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H12 1 N12 CONECT H16 1 O16 CONECT H20 1 O20 END HET OAI 26 HETNAM OAI 6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID FORMUL OAI C11 H8 N2 O5 RESIDUE OAK 37 CONECT C9 3 C10 C8 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 C7 CONECT C7 3 C8 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET OAK 37 HETNAM OAK N-(phenylcarbonyl)-beta-D-glucopyranosylamine FORMUL OAK C13 H17 N1 O6 RESIDUE OAL 32 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C4 C8 O2 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 C14 CONECT C10 3 C3 C9 O6 CONECT C11 3 C8 C12 O3 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 HC13 CONECT C14 3 C9 C13 HC14 CONECT C15 4 C12 C16 H151 H152 CONECT C16 3 C15 O5 O4 CONECT O1 2 C5 HO1 CONECT O2 1 C7 CONECT O3 2 C11 HO3 CONECT O5 1 C16 CONECT O4 2 C16 HO4 CONECT O6 1 C10 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET OAL 32 HETSYN OAL OXIDIZED ACETYL DITHRANOL HETNAM OAL (1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)- HETNAM 2 OAL ACETIC ACID FORMUL OAL C16 H10 O6 RESIDUE OAM 39 CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAB 3 CAA NAC NAM CONECT NAC 2 CAB NAD CONECT NAD 2 NAC CAE CONECT CAE 3 NAD CAF NAM CONECT CAF 3 CAE CAG CAK CONECT CAG 3 CAF NAH HAG CONECT NAH 2 CAG NAI CONECT NAI 3 NAH CAJ CAK CONECT CAJ 4 NAI HAJ HAJA HAJB CONECT CAK 3 CAF NAI NAL CONECT NAL 3 CAK HNAL HNAA CONECT NAM 3 CAB CAE CAN CONECT CAN 4 NAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO NAQ HAP HAPA CONECT NAQ 3 CAP CAR CAU CONECT CAR 3 NAQ CAS HAR CONECT CAS 3 CAR NAT HAS CONECT NAT 2 CAS CAU CONECT CAU 3 NAQ NAT HAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAJB 1 CAJ CONECT HNAL 1 NAL CONECT HNAA 1 NAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAU 1 CAU END HET OAM 39 HETNAM OAM 4-{4-[3-(1H-imidazol-1-yl)propyl]-5-methyl-4H-1,2,4-tri HETNAM 2 OAM azol-3-yl}-1-methyl-1H-pyrazol-5-amine FORMUL OAM C13 H18 N8 RESIDUE OAN 44 CONECT CAH 4 CAG HAH1 HAH2 HAH3 CONECT CAG 3 CAH OAN NAI CONECT OAN 1 CAG CONECT NAI 3 CAG CAB HAI CONECT CAB 4 NAI CAC CAA HAB CONECT CAC 4 CAB OAJ CAD HAC CONECT OAJ 2 CAC HAJ CONECT CAD 4 CAC OAK CAE HAD CONECT OAK 2 CAD HAK CONECT CAE 4 CAD CAF OAL HAE CONECT CAF 4 CAE OAM HAF1 HAF2 CONECT OAM 2 CAF HAM CONECT OAL 2 CAE CAA CONECT CAA 3 CAB OAL NAY CONECT NAY 2 CAA OAQ CONECT OAQ 2 NAY CAP CONECT CAP 3 OAQ OAR NAO CONECT OAR 1 CAP CONECT NAO 3 CAP CAS HAO CONECT CAS 3 NAO CAT CAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAS CAW HAX CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAI 1 NAI CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAJ 1 OAJ CONECT HAD 1 CAD CONECT HAK 1 OAK CONECT HAE 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAM 1 OAM CONECT HAO 1 NAO CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET OAN 44 HETSYN OAN PUGNAc HETNAM OAN O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-P HETNAM 2 OAN HENYLCARBAMATE FORMUL OAN C15 H19 N3 O7 RESIDUE OAP 73 CONECT C1 4 C2 S11 H11 H12A CONECT C2 4 C1 C3 N21 H2 CONECT C3 4 C2 C31 H31 H32 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 O31 O32 CONECT O31 1 C32 CONECT O32 2 C32 HO3 CONECT S11 2 C1 C11 CONECT C11 3 S11 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 C14 C18 H171 H172 CONECT C18 3 C17 C19 C43 CONECT C19 3 C18 C40 H19 CONECT C40 3 C19 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C18 C42 H43 CONECT N21 3 C2 C21 HN2 CONECT C21 3 N21 O21 C22 CONECT O21 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C50 C54 CONECT C50 3 C28 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C28 C53 H54 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT HO3 1 O32 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT HN2 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 END HET OAP 73 HETNAM OAP 4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-5-[4-(PHENYLMETHYL) HETNAM 2 OAP PHENYLTHIO]PENTANOIC ACID FORMUL OAP C31 H37 N1 O3 S1 RESIDUE OAQ 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 N1 CONECT C6 3 C1 C5 C9 CONECT C7 4 C8 C11 N1 H3 CONECT C8 4 C7 C9 H4 H5 CONECT C9 4 C6 C8 H6 H7 CONECT C10 4 C2 O3 H8 H9 CONECT C11 4 C7 N3 H10 H11 CONECT C12 4 C14 H12 H13 H14 CONECT C13 4 C14 H15 H16 H17 CONECT C14 4 C12 C13 N3 H18 CONECT N1 3 C5 C7 H19 CONECT N2 3 C3 O1 O2 CONECT N3 3 C11 C14 H20 CONECT O1 1 N2 CONECT O2 1 N2 CONECT O3 2 C10 H22 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 N1 CONECT H20 1 N3 CONECT H22 1 O3 END HET OAQ 41 HETSYN OAQ Oxamniquine HETNAM OAQ {(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetr HETNAM 2 OAQ ahydroquinolin-6-yl}methanol FORMUL OAQ C14 H21 N3 O3 RESIDUE OAR 27 CONECT O 2 C HO CONECT N1 3 CA H H2 CONECT NE 3 CD CZ HE CONECT NH1 3 CZ HH11 HH12 CONECT NH2 2 CZ HH2 CONECT CA 4 N1 CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 NE CG HD2 HD3 CONECT CZ 3 NE NH1 NH2 CONECT C 4 O CA HC1 HC2 CONECT HO 1 O CONECT H 1 N1 CONECT H2 1 N1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH2 1 NH2 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HC1 1 C CONECT HC2 1 C END HET OAR 27 HETNAM OAR N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDINE FORMUL OAR C6 H16 N4 O1 RESIDUE OAS 19 CONECT N 3 CA H2 H CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB C1A CONECT C 3 CA O OXT CONECT O 1 C CONECT C2A 4 C1A HC21 HC22 HC23 CONECT C1A 3 OG C2A OAC CONECT OAC 1 C1A CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HC21 1 C2A CONECT HC22 1 C2A CONECT HC23 1 C2A CONECT HXT 1 OXT END HET OAS 19 HETNAM OAS O-ACETYLSERINE FORMUL OAS C5 H9 N1 O4 RESIDUE OAW 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N10 CONECT C5 3 C4 C6 N13 CONECT C6 3 N1 C5 C9 CONECT N7 3 C2 HN7 HN7A CONECT C8 4 N10 C16 C17 H8 CONECT C9 4 C6 H9 H9A H9B CONECT N10 3 C4 C8 C11 CONECT C11 3 N10 C12 O14 CONECT C12 3 C11 N13 C15 CONECT N13 2 C5 C12 CONECT O14 1 C11 CONECT C15 3 C12 C18 C21 CONECT C16 4 C8 H16 H16A H16B CONECT C17 4 C8 H17 H17A H17B CONECT C18 3 C15 N19 H18 CONECT N19 3 C18 N20 HN19 CONECT N20 2 N19 C21 CONECT C21 3 C15 N20 H21 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT HN19 1 N19 END HET OAW 36 HETNAM OAW 2-amino-4-methyl-8-(1-methylethyl)-6-(1H-pyrazol-4-yl)p HETNAM 2 OAW teridin-7(8H)-one FORMUL OAW C13 H15 N7 O1 RESIDUE OBA 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N13 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C4 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT N13 3 C3 C14 H13 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 O12 CONECT H13 1 N13 CONECT H18 1 O18 END HET OBA 22 HETNAM OBA 2-(OXALYL-AMINO)-BENZOIC ACID FORMUL OBA C9 H7 N1 O5 RESIDUE OBD 56 CONECT C10 3 C11 N31 C09 CONECT N12 3 C13 C11 N30 CONECT C13 4 N12 C14 C19 H13 CONECT C15 3 N17 O16 C14 CONECT C20 3 C21 C19 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C25 C23 H24 CONECT C26 3 C27 C25 H26 CONECT C28 3 C29 C27 C23 CONECT O18 1 N17 CONECT N17 2 C15 O18 CONECT O16 1 C15 CONECT C14 4 C13 C15 H14 H14A CONECT C19 4 C13 C20 H19 H19A CONECT C29 3 C20 C28 H29 CONECT C27 3 C26 C28 H27 CONECT C25 3 C24 C26 H25 CONECT C23 3 C22 C24 C28 CONECT C11 3 C10 N12 H11 CONECT N30 2 N12 N31 CONECT N31 2 C10 N30 CONECT C09 4 C10 N08 H09 H09A CONECT N08 3 C09 C06 HN08 CONECT C06 3 N08 O07 C05 CONECT O07 1 C06 CONECT C05 3 C06 C04 C32 CONECT C04 3 C05 C03 H04 CONECT C03 3 C04 C02 H03 CONECT C02 3 C03 C01 C33 CONECT C01 4 C02 H01 H01A H01B CONECT C33 3 C02 C32 H33 CONECT C32 3 C05 C33 H32 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H11 1 C11 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT HN08 1 N08 CONECT H04 1 C04 CONECT H03 1 C03 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H33 1 C33 CONECT H32 1 C32 END HET OBD 56 HETNAM OBD 4-methyl-N-({1-[(2S)-1-(naphthalen-2-yl)-4-nitroso-4-ox HETNAM 2 OBD obutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide FORMUL OBD C25 H23 N5 O3 RESIDUE OBE 41 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 C15 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT C8 3 C9 O1 O2 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 O5 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C2 O3 O4 CONECT C16 4 N1 H161 H162 H163 CONECT N1 4 C1 C5 C16 HN1 CONECT O1 2 C3 C8 CONECT O2 1 C8 CONECT O3 1 C15 CONECT O4 1 C15 CONECT O5 2 C11 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN1 1 N1 CONECT HO5 1 O5 END HET OBE 41 HETSYN OBE META-OXYBENZOYLECGONINE HETNAM OBE 3-(3-HYDROXY-BENZOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]O HETNAM 2 OBE CTANE-2-CARBOXYLIC ACID FORMUL OBE C16 H19 N1 O5 RESIDUE OBF 16 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA CG H1B H2B CONECT CG 4 CB FG1 FG2 HG CONECT FG1 1 CG CONECT FG2 1 CG CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT HG 1 CG CONECT HNA 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET OBF 16 HETNAM OBF (2S)-2-amino-4,4-difluorobutanoic acid FORMUL OBF C4 H7 F2 N1 O2 RESIDUE OBG 29 CONECT C1 3 N1 N2 N5 CONECT N1 3 C1 HN1 HN1A CONECT O1 2 C2 C3 CONECT C2 3 O1 N2 C10 CONECT N2 2 C1 C2 CONECT C3 4 O1 C4 H3 H3A CONECT N3 2 C10 C11 CONECT C4 3 C3 C5 C9 CONECT N4 3 C11 C12 HN4 CONECT C5 3 C4 C6 H5 CONECT N5 2 C1 C12 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 C2 N3 C12 CONECT C11 3 N3 N4 H11 CONECT C12 3 N4 N5 C10 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 END HET OBG 29 HETSYN OBG o6-benzylguanine HETNAM OBG 6-(benzyloxy)-9H-purin-2-amine FORMUL OBG C12 H11 N5 O1 RESIDUE OBI 37 CONECT O3 2 N4 HO3 CONECT N4 2 O3 C14 CONECT C14 3 N4 C11 H14 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N3 H9 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N3 H13 CONECT N3 3 C9 C13 C8 CONECT C8 4 N3 O2 H81 H82 CONECT O2 2 C8 C7 CONECT C7 4 O2 N2 H71 H72 CONECT N2 3 C7 C4 C5 CONECT C4 3 N2 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C5 3 N2 C6 H5 CONECT C6 3 C5 C2 H6 CONECT C2 3 C3 C6 C1 CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 HO1 CONECT HO3 1 O3 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HO1 1 O1 END HET OBI 37 HETNAM OBI 1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME FORMUL OBI C14 H16 N4 O3 2+ RESIDUE OBN 85 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 O5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 O11 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 O14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 O19 H191 H192 CONECT C20 3 C17 C21 C22 CONECT C21 4 C20 O21 H211 H212 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 O21 O23 CONECT C1' 4 C2' O3 O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT O1 2 C1 HO1 CONECT O3 2 C3 C1' CONECT O5 2 C5 HO5 CONECT O11 2 C11 HOE CONECT O14 2 C14 HOF CONECT O19 2 C19 HON CONECT O21 2 C21 C23 CONECT O23 1 C23 CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HOE 1 O11 CONECT HOF 1 O14 CONECT HON 1 O19 CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' END HET OBN 85 HETNAM OBN OUABAIN FORMUL OBN C29 H44 O12 RESIDUE OBP 26 CONECT CX1 3 CX2 CX6 HX1 CONECT CX2 3 CX1 CX3 CX7 CONECT CX3 3 CX2 CX4 SX1 CONECT CX4 3 CX3 CX5 HX4 CONECT CX5 3 CX4 CX6 HX5 CONECT CX6 3 CX1 CX5 HX6 CONECT CX7 3 CX2 CX8 CXC CONECT CX8 3 CX7 CX9 HX8 CONECT CX9 3 CX8 CXA HX9 CONECT CXA 3 CX9 CXB HX10 CONECT CXB 3 CXA CXC HX11 CONECT CXC 3 CX7 CXB OH CONECT OH 2 CXC HOH CONECT SX1 3 CX3 OX1 OX2 CONECT OX1 1 SX1 CONECT OX2 2 SX1 HX2 CONECT HX1 1 CX1 CONECT HX4 1 CX4 CONECT HX5 1 CX5 CONECT HX6 1 CX6 CONECT HX8 1 CX8 CONECT HX9 1 CX9 CONECT HX10 1 CXA CONECT HX11 1 CXB CONECT HOH 1 OH CONECT HX2 1 OX2 END HET OBP 26 HETSYN OBP 2'-HYDROXYBIPHENYL-2-SULFINIC ACID HETNAM OBP 2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID FORMUL OBP C12 H10 O3 S1 RESIDUE OBS 52 CONECT O4 1 C11 CONECT C11 3 O4 O3 C10 CONECT O3 2 C11 H3 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H9C1 H9C2 CONECT C8 4 C9 C7 C3 H8 CONECT C7 4 C8 S6 H7C1 H7C2 CONECT C5 4 C4 S6 H5C1 H5C2 CONECT C3 4 C8 C2 C4 HA CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT C4 3 C5 C3 NZ CONECT NZ 2 C4 CE CONECT CE 4 NZ CD HEC1 HEC2 CONECT CD 4 CE CG HDC1 HDC2 CONECT CG 4 CD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HB CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT S6 3 C7 C5 O5 CONECT O5 1 S6 CONECT H3 1 O3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HA 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2 1 O2 CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HB 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET OBS 52 HETSYN OBS 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO-TE HETSYN 2 OBS TRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC AC HETSYN 3 OBS ID HETNAM OBS (Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)-1 HETNAM 2 OBS -HYDROXYDIHYDRO-2H-THIOPYRANIUM-3(4H)-YLIDENE]-L-LYSINE FORMUL OBS C16 H26 N2 O7 S1 RESIDUE OBV 101 CONECT O2C 1 CCC CONECT CCC 3 O2C O1C CBC CONECT O1C 2 CCC H1C CONECT CBC 4 CCC CAC HBC1 HBC2 CONECT CAC 4 CBC C3C HAC1 HAC2 CONECT C3C 3 CAC C4C C2C CONECT C4C 3 C3C CHD NC CONECT CHD 3 C4C C1D HHD CONECT C2C 3 C3C CDC C1C CONECT CDC 4 C2C HDC1 HDC2 HDC3 CONECT C1C 3 C2C NC CHC CONECT NC 3 C4C C1C FE CONECT FE 4 NC ND NB NA CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D CAD C3D CONECT CAD 4 C2D CBD HAD1 HAD2 CONECT CBD 4 CAD CCD HBD1 HBD2 CONECT CCD 3 CBD O1D O2D CONECT O1D 2 CCD H1D CONECT O2D 1 CCD CONECT C4D 3 ND C3D CHA CONECT C3D 3 C2D C4D CDD CONECT CDD 4 C3D HDD1 HDD2 HDD3 CONECT CHC 3 C1C C4B HHC CONECT C4B 3 CHC C3B NB CONECT C3B 4 C4B CAB C2B H3B CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CCB HBB1 HBB2 CONECT CCB 3 CBB O1B O2B CONECT O1B 2 CCB H1B CONECT O2B 1 CCB CONECT C2B 4 C3B CMB CDB C1B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CDB 4 C2B CEB HDB1 HDB2 CONECT CEB 3 CDB O3B O4B CONECT O3B 1 CEB CONECT O4B 2 CEB H4B CONECT C1B 3 C2B NB CHB CONECT NB 3 FE C4B C1B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 CHB NA C3A CONECT NA 3 FE C4A C1A CONECT C1A 3 NA CHA C2A CONECT CHA 3 C4D C1A HHA CONECT C2A 4 C1A CMA CDA C3A CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CDA 4 C2A CEA HDA1 HDA2 CONECT CEA 3 CDA O3A O4A CONECT O3A 2 CEA HB CONECT O4A 1 CEA CONECT C3A 4 C4A C2A CAA H3A CONECT CAA 4 C3A CBA HAA1 HAA2 CONECT CBA 4 CAA CCA HBA1 HBA2 CONECT CCA 3 CBA O2A O1A CONECT O2A 1 CCA CONECT O1A 2 CCA H1A CONECT H1C 1 O1C CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HHD 1 CHD CONECT HDC1 1 CDC CONECT HDC2 1 CDC CONECT HDC3 1 CDC CONECT HHC 1 CHC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT HHA 1 CHA CONECT HDD1 1 CDD CONECT HDD2 1 CDD CONECT HDD3 1 CDD CONECT H3B 1 C3B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H1B 1 O1B CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HDB1 1 CDB CONECT HDB2 1 CDB CONECT H4B 1 O4B CONECT HHB 1 CHB CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HDA1 1 CDA CONECT HDA2 1 CDA CONECT HB 1 O3A CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O1A END HET OBV 101 HETNAM OBV 12,18-DIDECARBOXY-SIROHEME FORMUL OBV C40 H44 Fe1 N4 O12 2+ RESIDUE OBZ 18 CONECT O2 2 C3 N1 CONECT C3 4 O2 C4 H3 H3A CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT N1 3 O2 HN1 HN1A CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN1A 1 N1 END HET OBZ 18 HETNAM OBZ O-benzylhydroxylamine FORMUL OBZ C7 H9 N1 O1 RESIDUE OC1 4 CONECT CA 1 O1 CONECT O1 3 CA HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET OC1 4 HETNAM OC1 CALCIUM ION, 1 WATER COORDINATED FORMUL OC1 Ca1 H2 O1 2+ RESIDUE OC2 7 CONECT CA 2 O1 O2 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO13 HO14 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO13 1 O2 CONECT HO14 1 O2 END HET OC2 7 HETNAM OC2 CALCIUM ION, 2 WATERS COORDINATED FORMUL OC2 Ca1 H4 O2 2+ RESIDUE OC3 10 CONECT CA 3 O1 O2 O3 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET OC3 10 HETNAM OC3 CALCIUM ION, 3 WATERS COORDINATED FORMUL OC3 Ca1 H6 O3 2+ RESIDUE OC4 13 CONECT CA 4 O1 O2 O3 O4 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 END HET OC4 13 HETNAM OC4 CALCIUM ION, 4 WATERS COORDINATED FORMUL OC4 Ca1 H8 O4 2+ RESIDUE OC5 16 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT O5 3 CA HO51 HO52 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 END HET OC5 16 HETNAM OC5 CALCIUM ION, 5 WATERS COORDINATED FORMUL OC5 Ca1 H10 O5 2+ RESIDUE OC6 19 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT O5 3 CA HO51 HO52 CONECT O6 3 CA HO61 HO62 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 END HET OC6 19 HETNAM OC6 CALCIUM ION, 6 WATERS COORDINATED FORMUL OC6 Ca1 H12 O6 2+ RESIDUE OC7 22 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT O5 3 CA HO51 HO52 CONECT O6 3 CA HO61 HO62 CONECT O7 3 CA HO71 HO72 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 CONECT HO71 1 O7 CONECT HO72 1 O7 END HET OC7 22 HETNAM OC7 CALCIUM ION, 7 WATERS COORDINATED FORMUL OC7 Ca1 H14 O7 2+ RESIDUE OC8 25 CONECT O1 3 CA HO11 HO12 CONECT O2 3 CA HO21 HO22 CONECT O3 3 CA HO31 HO32 CONECT O4 3 CA HO41 HO42 CONECT O5 3 CA HO51 HO52 CONECT O6 3 CA HO61 HO62 CONECT O7 3 CA HO71 HO72 CONECT O8 3 CA HO81 HO82 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 CONECT HO71 1 O7 CONECT HO72 1 O7 CONECT HO81 1 O8 CONECT HO82 1 O8 END HET OC8 25 HETNAM OC8 CALCIUM ION, 8 WATERS COORDINATED FORMUL OC8 Ca1 H16 O8 2+ RESIDUE OC9 27 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAG HAE1 HAE2 CONECT CAG 4 CAE CAI HAG1 HAG2 CONECT CAI 4 CAG CAH HAI1 HAI2 CONECT CAH 4 CAI CAF HAH1 HAH2 CONECT CAF 4 CAH CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET OC9 27 HETNAM OC9 OCTAN-1-OL FORMUL OC9 C8 H18 O1 RESIDUE OCA 26 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO2 1 O2 END HET OCA 26 HETNAM OCA OCTANOIC ACID (CAPRYLIC ACID) FORMUL OCA C8 H16 O2 RESIDUE OCB 50 CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAB 4 CAA CAC HAB1 HAB2 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 3 CAG OAI OAK CONECT OAI 1 CAH CONECT OAK 2 CAH CAP CONECT CAP 4 OAK CAQ CAO HAP CONECT CAQ 4 CAP CAR HAQ1 HAQ2 CONECT CAR 3 CAQ OAL OAS CONECT OAL 2 CAR HAL CONECT OAS 1 CAR CONECT CAO 4 CAP NAN HAO1 HAO2 CONECT NAN 4 CAO CAT CAJ CAM CONECT CAT 4 NAN HAT1 HAT2 HAT3 CONECT CAJ 4 NAN HAJ1 HAJ2 HAJ3 CONECT CAM 4 NAN HAM1 HAM2 HAM3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAP 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAL 1 OAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM END HET OCB 50 HETSYN OCB 3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1-AMINI HETSYN 2 OCB UM HETNAM OCB OCTANOYLCARNITINE FORMUL OCB C15 H30 N1 O4 1+ RESIDUE OCC 85 CONECT C5 3 C10 C4 C6 CONECT C10 3 C5 C1 C19 CONECT C1 4 C10 C2 O1 H1 CONECT C2 4 C1 C3 O28 H2 CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 C5 C3 H41 H42 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C17 C18 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C8 C11 H91 H92 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C19 3 C10 H191 H192 CONECT O2 2 C3 HO2 CONECT O1 2 C1 HO1 CONECT C20 4 C17 C22 C21 H20 CONECT C22 4 C20 C23 H221 H222 CONECT C18 4 C13 H181 H182 H183 CONECT C21 4 C20 H211 H212 H213 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 O25 C27 C26 CONECT O25 2 C25 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT O28 2 C2 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 O32 H311 H312 CONECT O32 2 C31 H32 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 O32 END HET OCC 85 HETSYN OCC 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-H HETSYN 2 OCC YDROXYPROPOXY)-,(1A,2A,3B,5Z,7E) HETNAM OCC 2ALPHA-(3-HYDROXYPROPOXY)-1ALPHA,25-DIHYDROXYVITAMIN D3 FORMUL OCC C30 H50 O5 RESIDUE OCE 26 CONECT OAO 1 CCW CONECT OAP 1 CCX CONECT CAX 4 CAY CAZ HAX HAXA CONECT CAY 4 CAX CBA HAY HAYA CONECT CAZ 4 CAX CBN HAZ HAZA CONECT CBA 4 CAY CBO HBA HBAA CONECT CBN 4 CAZ CCW HBN HBNA CONECT CBO 4 CBA CCX HBO HBOA CONECT CCW 3 OAO CBN O3 CONECT CCX 3 OAP CBO O4 CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT O3 2 CCW H13 CONECT O4 2 CCX H14 CONECT H13 1 O3 CONECT H14 1 O4 END HET OCE 26 HETNAM OCE octanedioic acid FORMUL OCE C8 H14 O4 RESIDUE OCG 48 CONECT N1 3 N2 C5 C25 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 N1 C4 N6 CONECT N6 3 C5 HN6 HN6A CONECT C7 3 C4 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 C24 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 3 C14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN18 CONECT C19 3 N18 N20 C23 CONECT N20 2 C19 O21 CONECT O21 2 N20 C22 CONECT C22 3 O21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT C24 4 C11 H24 H24A H24B CONECT C25 3 N1 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET OCG 48 HETNAM OCG 5-amino-N-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1 HETNAM 2 OCG -phenyl-1H-pyrazole-4-carboxamide FORMUL OCG C21 H18 N6 O3 RESIDUE OCH 18 CONECT O1 1 C1 CONECT N2 3 C3 C1 HN2 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C1 H10 CONECT C1 3 O1 N2 C10 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 END HET OCH 18 HETSYN OCH 2-OXOQUINOLINE HETNAM OCH QUINOLIN-2(1H)-ONE FORMUL OCH C9 H7 N1 O1 RESIDUE OCL 4 CONECT CO 1 O1 CONECT O1 3 CO HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET OCL 4 HETNAM OCL COBALT ION, 1 WATER COORDINATED FORMUL OCL Co1 H2 O1 2+ RESIDUE OCM 10 CONECT CO 3 O1 O2 O3 CONECT O1 3 CO HO11 HO12 CONECT O2 3 CO HO21 HO22 CONECT O3 3 CO HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET OCM 10 HETNAM OCM COBALT ION, 3 WATERS COORDINATED FORMUL OCM Co1 H6 O3 2+ RESIDUE OCN 7 CONECT CO 2 O1 O2 CONECT O1 3 CO HO11 HO12 CONECT O2 3 CO HO13 HO14 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO13 1 O2 CONECT HO14 1 O2 END HET OCN 7 HETNAM OCN COBALT ION, 2 WATERS COORDINATED FORMUL OCN Co1 H4 O2 2+ RESIDUE OCO 19 CONECT O1 3 CO HO11 HO12 CONECT O2 3 CO HO21 HO22 CONECT O3 3 CO HO31 HO32 CONECT O4 3 CO HO41 HO42 CONECT O5 3 CO HO51 HO52 CONECT O6 3 CO HO61 HO62 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 CONECT HO41 1 O4 CONECT HO42 1 O4 CONECT HO51 1 O5 CONECT HO52 1 O5 CONECT HO61 1 O6 CONECT HO62 1 O6 END HET OCO 19 HETNAM OCO COBALT ION,6 WATERS COORDINATED FORMUL OCO Co1 H12 O6 3+ RESIDUE OCP 98 CONECT P1 4 O1 O2 O4 C4 CONECT O1 2 P1 C1 CONECT O2 2 P1 HO2 CONECT O4 1 P1 CONECT O5 2 C2 C22 CONECT O6 1 C22 CONECT O3 2 C3 C12 CONECT O7 1 C12 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 O5 C1 C3 H2 CONECT C3 4 O3 C2 H31 H32 CONECT C4 4 P1 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 3 O3 O7 N1 CONECT N1 3 C12 C13 HN1 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C22 3 O5 O6 N2 CONECT N2 3 C22 C23 HN2 CONECT C23 4 N2 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN1 1 N1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN2 1 N2 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET OCP 98 HETNAM OCP OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL E HETNAM 2 OCP STER FORMUL OCP C29 H59 N2 O7 P1 RESIDUE OCQ 27 CONECT OAD 1 CD2 CONECT CD2 3 OAD NAH CG CONECT NAH 3 CD2 CAE HAH CONECT CAE 4 NAH CD1 HAE1 HAE2 CONECT CD1 4 CAE CG HD11 HD12 CONECT CG 4 CD2 CD1 CB HG CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O CMK CONECT O 1 C CONECT CMK 4 C OMP HMK1 HMK2 CONECT OMP 2 CMK HMP CONECT HMP 1 OMP CONECT HMK1 1 CMK CONECT HMK2 1 CMK CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HAH 1 NAH CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HD11 1 CD1 CONECT HD12 1 CD1 END HET OCQ 27 HETNAM OCQ (3S)-3-[(2S)-2-AMINO-4-HYDROXY-3-OXOBUTYL]PYRROLIDIN-2- HETNAM 2 OCQ ONE FORMUL OCQ C8 H14 N2 O3 RESIDUE OCR 53 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C11 H9 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 HO23 CONECT O24 1 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO23 1 O23 END HET OCR 53 HETSYN OCR 15-oxo-eicosatetraenoic acid HETNAM OCR (5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid FORMUL OCR C20 H30 O3 RESIDUE OCS 17 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 4 CB OD1 OD2 OD3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 SG CONECT OD2 2 SG HD2 CONECT OD3 1 SG CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HD2 1 OD2 END HET OCS 17 HETNAM OCS CYSTEINESULFONIC ACID FORMUL OCS C3 H7 N1 O5 S1 RESIDUE OCT 26 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET OCT 26 HETNAM OCT N-OCTANE FORMUL OCT C8 H18 RESIDUE OCV 48 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C7 HC41 HC42 CONECT C7 4 C4 C10 HC71 HC72 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C13 C16 HC21 CONECT C13 3 C12 O18 O29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 HS17 CONECT O18 1 C13 CONECT O19 2 C1 HO91 CONECT O20 1 C1 CONECT C30 4 C31 C32 O29 HC03 CONECT C31 3 C30 O42 O43 CONECT C32 4 C30 C33 C37 HC23 CONECT C33 4 C32 H331 H332 H333 CONECT C37 4 C32 H371 H372 H373 CONECT O42 1 C31 CONECT O43 2 C31 HO34 CONECT O29 2 C13 C30 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HN11 1 N11 CONECT HC21 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HS17 1 S17 CONECT HO91 1 O19 CONECT HC03 1 C30 CONECT HC23 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HO34 1 O43 END HET OCV 48 HETSYN OCV L-D-(A-AMINOADIPOYL)-L-CYSTEINE D-A-HYDROXYISOVALERYL E HETSYN 2 OCV STER HETNAM OCV N6-[(1R)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERC HETNAM 2 OCV APTOMETHYL)-2-OXOETHYL]-6-OXO-D-LYSINE FORMUL OCV C14 H24 N2 O7 S1 RESIDUE OCX 53 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C13 H11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 H30 CONECT O24 1 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H30 1 O23 END HET OCX 53 HETSYN OCX 8-oxo-eicosatetraenoic acid HETNAM OCX (5E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid FORMUL OCX C20 H30 O3 RESIDUE OCY 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 4 CD OZ HE2 HE3 CONECT OZ 2 CE HZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 OZ CONECT HXT 1 OXT END HET OCY 21 HETNAM OCY HYDROXYETHYLCYSTEINE FORMUL OCY C5 H11 N1 O3 S1 RESIDUE OCZ 30 CONECT NAQ 3 CAO HAQ1 HAQ2 CONECT OAP 1 CAO CONECT CAO 3 NAQ OAP CAK CONECT NAG 3 CAE CAI HAG CONECT CAJ 4 CAH CAM HAJ1 HAJ2 CONECT CAD 3 CAC CAE HAD CONECT CAC 3 CAD CAB HAC1 CONECT CAE 3 NAG CAD CAF CONECT CL 1 CAB CONECT CAF 3 CAE CAA CAH CONECT CAA 3 CAF CAB HAA CONECT CAH 3 CAJ CAF CAI CONECT CAI 3 NAG CAH CAK CONECT CAB 3 CAC CL CAA CONECT CAM 4 CAJ CAL HAM1 HAM2 CONECT CAK 4 CAO CAI CAL HAK CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAK 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAA 1 CAA CONECT HAC1 1 CAC CONECT HAD 1 CAD CONECT HAG 1 NAG CONECT HAQ1 1 NAQ CONECT HAQ2 1 NAQ END HET OCZ 30 HETNAM OCZ (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carbox HETNAM 2 OCZ amide FORMUL OCZ C13 H13 Cl1 N2 O1 RESIDUE ODA 32 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD N2 CD2 CONECT C 3 CA O N2 CONECT O 1 C CONECT N2 3 NE2 C CA2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB23 HB22 CONECT CG2 4 CB2 CD2 HG23 HG22 CONECT CD2 4 NE2 CG2 HD22 HD23 CONECT C2 3 CA2 O2 OXT CONECT O2 1 C2 CONECT OXT 2 C2 HXT CONECT H 1 N CONECT H2 1 N CONECT HA1 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HA2 1 CA2 CONECT HB23 1 CB2 CONECT HB22 1 CB2 CONECT HG23 1 CG2 CONECT HG22 1 CG2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET ODA 32 HETNAM ODA 9-AMINO-6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZ HETNAM 2 ODA EPINE-1-CARBOXYLIC ACID FORMUL ODA C10 H15 N3 O4 RESIDUE ODD 52 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET ODD 52 HETSYN ODD 10-TRANS-12-CIS-OCTADECADIENOIC ACID HETNAM ODD (10E,12Z)-OCTADECA-10,12-DIENOIC ACID FORMUL ODD C18 H32 O2 RESIDUE ODE 55 CONECT CAI 3 CAN CAF HAI CONECT CAN 3 CAI CAV HAN CONECT CAV 3 CAN OAZ CAO CONECT OAZ 2 CAV HOAZ CONECT CAO 3 CAV CAL HAO CONECT CAL 3 CAO CAF HAL CONECT CAF 3 CAI CAL CAA CONECT CAA 3 CAF CAC CAB CONECT CAC 4 CAA OBC CAD HAC CONECT OBC 2 CAC CAE CONECT CAD 4 CAC CAR CAK HAD CONECT CAR 3 CAD OBD OBA CONECT OBD 1 CAR CONECT OBA 2 CAR CAJ CONECT CAJ 4 OBA CAU HAJ1 HAJ2 CONECT CAU 4 CAJ HAU1 HAU2 HAU3 CONECT CAK 4 CAD CAQ CAE HAK CONECT CAQ 3 CAK OAY OBB CONECT OAY 1 CAQ CONECT OBB 2 CAQ CAS CONECT CAS 4 OBB CAG HAS1 HAS2 CONECT CAG 4 CAS HAG1 HAG2 HAG3 CONECT CAE 4 OBC CAK CAB HAE CONECT CAB 3 CAA CAE CAH CONECT CAH 3 CAB CAM CAP CONECT CAM 3 CAH CAW HAM CONECT CAW 3 CAM CAT HAW CONECT CAT 3 CAW OBE CAX CONECT OBE 2 CAT HOBE CONECT CAX 3 CAT CAP HAX CONECT CAP 3 CAH CAX HAP CONECT HAI 1 CAI CONECT HAN 1 CAN CONECT HOAZ 1 OAZ CONECT HAO 1 CAO CONECT HAL 1 CAL CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAU3 1 CAU CONECT HAK 1 CAK CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAE 1 CAE CONECT HAM 1 CAM CONECT HAW 1 CAW CONECT HOBE 1 OBE CONECT HAX 1 CAX CONECT HAP 1 CAP END HET ODE 55 HETNAM ODE DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABIC HETNAM 2 ODE YCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE FORMUL ODE C24 H24 O7 RESIDUE ODH 30 CONECT C 3 C1 O1 N2 CONECT N 2 C3 C4 CONECT O 2 C10 C11 CONECT C1 3 C C2 C8 CONECT N1 2 C5 C6 CONECT O1 1 C CONECT C2 3 C1 C3 H2 CONECT N2 3 C C9 HN2 CONECT C3 3 N C2 C6 CONECT C4 3 N C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 3 N1 C3 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C1 C7 H8 CONECT C9 4 N2 C10 H9 H9A CONECT C10 3 O C9 C13 CONECT C11 3 O C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C10 C12 H13 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET ODH 30 HETNAM ODH N-(furan-2-ylmethyl)quinoxaline-6-carboxamide FORMUL ODH C14 H11 N3 O2 RESIDUE ODI 28 CONECT OAA 2 CAC HAA CONECT CAC 4 OAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAG HAE1 HAE2 CONECT CAG 4 CAE CAI HAG1 HAG2 CONECT CAI 4 CAG CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAH HAJ1 HAJ2 CONECT CAH 4 CAJ CAF HAH1 HAH2 CONECT CAF 4 CAH CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA 1 OAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET ODI 28 HETSYN ODI 1,8-OCTANEDIOL HETNAM ODI OCTANE-1,8-DIOL FORMUL ODI C8 H18 O2 RESIDUE ODK 21 CONECT C12 3 C14 C7 H12 CONECT C14 3 C12 C13 H14 CONECT C13 3 C14 C11 H13 CONECT C11 3 C13 N8 H11 CONECT N8 2 C11 C7 CONECT C7 3 C12 N8 C4 CONECT C4 3 C7 C2 N3 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C6 N5 CONECT C6 3 C1 O10 O9 CONECT O10 1 C6 CONECT O9 2 C6 HO9 CONECT N5 3 C1 N3 HN5 CONECT N3 2 C4 N5 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H2 1 C2 CONECT HO9 1 O9 CONECT HN5 1 N5 END HET ODK 21 HETSYN ODK 5-Pyridin-2-yl-2H-pyrazole-3-carboxylic acid HETNAM ODK 3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid FORMUL ODK C9 H7 N3 O2 RESIDUE ODN 56 CONECT O3 1 C17 CONECT C17 3 O3 C10 C13 CONECT C10 4 C17 C18 C11 C9 CONECT C18 4 C10 O4 O1 C19 CONECT O4 2 C18 H1 CONECT O1 2 C18 C8 CONECT C8 4 O1 C7 H2 H3 CONECT C19 4 C18 O5 C6 H4 CONECT O5 2 C19 H5 CONECT C6 4 C19 C3 C7 H6 CONECT C3 4 C6 C5 C4 C2 CONECT C5 4 C3 H7 H8 H9 CONECT C4 4 C3 H10 H11 H12 CONECT C2 4 C3 C1 H13 H14 CONECT C1 4 C2 C H15 H16 CONECT C13 4 C17 C14 C12 H17 CONECT C14 4 C13 H18 H19 H20 CONECT C12 4 C13 C11 C15 H21 CONECT C11 4 C10 C12 O2 H22 CONECT O2 2 C11 H23 CONECT C15 4 C12 C16 H24 H25 CONECT C16 4 C15 C9 H26 H27 CONECT C9 4 C10 C16 C7 H28 CONECT C7 4 C8 C6 C9 C CONECT C 4 C1 C7 O H29 CONECT O 2 C H30 CONECT H1 1 O4 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C19 CONECT H5 1 O5 CONECT H6 1 C6 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C12 CONECT H22 1 C11 CONECT H23 1 O2 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C9 CONECT H29 1 C CONECT H30 1 O END HET ODN 56 HETNAM ODN (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16b HETNAM 2 ODN eta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one FORMUL ODN C20 H30 O6 RESIDUE ODO 21 CONECT O11 2 N H11 CONECT C8 4 C7 H81C H82C H83C CONECT C7 3 C8 C2 N CONECT C2 3 C7 C3 C1 CONECT O10 2 C3 H10 CONECT C3 3 C2 O10 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O12 C6 CONECT O12 2 C5 H12 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT N 2 O11 C7 CONECT H11 1 O11 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H1 1 C1 CONECT H10 1 O10 CONECT H4 1 C4 CONECT H12 1 O12 CONECT H6 1 C6 END HET ODO 21 HETNAM ODO 4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-di HETNAM 2 ODO ol FORMUL ODO C8 H9 N1 O3 RESIDUE ODP 78 CONECT O1X 1 P2B CONECT P2B 4 O1X O2X O3X O2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 CONECT O2B 2 P2B C2B CONECT C2B 4 O2B C3B C1B H2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3A CONECT C1B 4 C2B N9A O4B H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A H62A H61A CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4B CONECT C5B 4 C4B O5B H51A H52A CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HO1 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C1D 4 O4D C2D N1N H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2N CONECT C3D 4 C4D C2D O3D H3D CONECT O3D 2 C3D HO3N CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 4 C2N C7N C4N H3N CONECT C7N 3 C3N N7N O7N CONECT N7N 3 C7N H72N H71N CONECT O7N 1 C7N CONECT C4N 3 C3N O99 C5N CONECT O99 1 C4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOP2 1 O2X CONECT HOP3 1 O3X CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT H62A 1 N6A CONECT H61A 1 N6A CONECT H4B 1 C4B CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT HOA2 1 O2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2N 1 C2N CONECT H3N 1 C3N CONECT H72N 1 N7N CONECT H71N 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HO1 1 O2N END HET ODP 78 HETNAM ODP 4-OXO-NICOTINAMIDE-ADENINE DINUCLEOTIDE PHOSPHATE FORMUL ODP C21 H29 N7 O18 P3 1+ RESIDUE ODR 38 CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAB 4 CAA OAC HAB HABA CONECT OAC 2 CAB CAD CONECT CAD 3 OAC CAE CAI CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAG CAQ CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI CAJ CONECT CAI 3 CAD CAH HAI CONECT CAJ 3 CAH CAK CAO CONECT CAK 3 CAJ CAL NAM CONECT CAL 4 CAK HAL HALA HALB CONECT NAM 2 CAK OAN CONECT OAN 2 NAM CAO CONECT CAO 3 CAJ OAN CAP CONECT CAP 4 CAO HAP HAPA HAPB CONECT CAQ 4 CAF OAR CAS HAQ CONECT OAR 2 CAQ HOAR CONECT CAS 4 CAQ HAS HASA HASB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAPB 1 CAP CONECT HAQ 1 CAQ CONECT HOAR 1 OAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS END HET ODR 38 HETNAM ODR (1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl HETNAM 2 ODR ]ethanol FORMUL ODR C15 H19 N1 O3 RESIDUE ODS 22 CONECT N1 3 C C2 C6 CONECT C 3 N1 O OXT CONECT O 1 C CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 CM C5 CONECT CM 4 N4 HM1 HM2 HM3 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT OXT 2 C HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HXT 1 OXT END HET ODS 22 HETNAM ODS 4-methylpiperazine-1-carboxylic acid FORMUL ODS C6 H12 N2 O2 RESIDUE ODT 50 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET ODT 50 HETSYN ODT 11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID HETNAM ODT (11E,13E,15Z)-OCTADECA-11,13,15-TRIENOIC ACID FORMUL ODT C18 H30 O2 RESIDUE ODV 16 CONECT OAD 2 PAH H1 CONECT PAH 4 OAD OAE OAB CAG CONECT OAE 1 PAH CONECT OAB 2 PAH H3 CONECT CAG 4 PAH OAC CAF HAG CONECT OAC 2 CAG HAC CONECT CAF 4 CAG NAA HAF HAH CONECT NAA 3 CAF HAI HAJ CONECT H1 1 OAD CONECT H3 1 OAB CONECT HAG 1 CAG CONECT HAC 1 OAC CONECT HAF 1 CAF CONECT HAH 1 CAF CONECT HAI 1 NAA CONECT HAJ 1 NAA END HET ODV 16 HETNAM ODV [(1R)-2-amino-1-hydroxyethyl]phosphonic acid FORMUL ODV C2 H8 N1 O4 P1 RESIDUE OEC 9 CONECT MN1 3 O1 O2 O3 CONECT MN2 3 O1 O2 O4 CONECT MN3 3 O2 O3 O4 CONECT MN4 1 O4 CONECT O1 3 MN1 MN2 CA1 CONECT O2 3 MN1 MN2 MN3 CONECT O3 3 MN1 MN3 CA1 CONECT O4 4 MN2 MN3 MN4 CA1 CONECT CA1 3 O1 O3 O4 END HET OEC 9 HETNAM OEC OXYGEN EVOLVING SYSTEM FORMUL OEC Ca1 Mn4 O4 RESIDUE OEF 42 CONECT C1 3 C3 C11 C13 CONECT C2 3 C4 C12 O2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C7 BR1 CONECT C6 3 C4 C8 C15 CONECT C7 3 C5 C9 O2 CONECT C8 3 C6 C10 O1 CONECT C9 3 C7 C11 BR2 CONECT C10 3 C8 C12 H10 CONECT C11 3 C1 C9 H11 CONECT C12 3 C2 C10 H12 CONECT C13 4 C1 C14 H131 H132 CONECT C14 4 C13 C18 H141 H142 CONECT BR1 1 C5 CONECT C15 4 C6 C16 C17 H15 CONECT BR2 1 C9 CONECT O2 2 C2 C7 CONECT O1 2 C8 H1 CONECT C18 3 C14 O3 O4 CONECT C16 4 C15 H161 H162 H163 CONECT O3 2 C18 HA CONECT O4 1 C18 CONECT C17 4 C15 H171 H172 H173 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H1 1 O1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HA 1 O3 END HET OEF 42 HETNAM OEF 3,5-DIBROMO-4-(3-ISOPROPYL-PHENOXY)BENZOIC ACID FORMUL OEF C18 H18 Br2 O4 RESIDUE OEG 15 CONECT C1 3 O1 C2 O5 CONECT O1 1 C1 CONECT C2 4 C1 O2 H1 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H3 H4 CONECT C4 3 C3 O3 O4 CONECT O3 1 C4 CONECT O4 2 C4 H5 CONECT O5 2 C1 H6 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 O4 CONECT H6 1 O5 END HET OEG 15 HETNAM OEG 2,2'-oxydiacetic acid FORMUL OEG C4 H6 O5 RESIDUE OEL 45 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 F3 C4 H3 CONECT F3 1 C3 CONECT C4 4 C3 N4 C5 H4 CONECT N4 2 C4 N41 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C51 HN5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 3 C6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H9 H9A CONECT O9 2 C9 HO9 CONECT O1A 1 C1 CONECT O1B 2 C1 HO1B CONECT N41 2 N4 N42 CONECT N42 2 N41 HN42 CONECT C51 3 N5 C52 O52 CONECT C52 4 C51 C53 C54 H52 CONECT O52 1 C51 CONECT C53 4 C52 H53 H53A H53B CONECT C54 4 C52 H54 H54A H54B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT HO1B 1 O1B CONECT HN42 1 N42 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 END HET OEL 45 HETNAM OEL (6R)-2,6-anhydro-3,4,5-trideoxy-6-[(2S)-2,3-dihydroxypr HETNAM 2 OEL opanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza HETNAM 3 OEL -1,2-dien-2-ium-1-yl-L-gulonic acid FORMUL OEL C13 H20 F1 N4 O7 1+ RESIDUE OEM 19 CONECT C 3 O CA OXT CONECT N 3 CA CAA H8 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT CAA 4 N HAA HAAA H9 CONECT OD1 1 CG CONECT OD2 2 CG HOD2 CONECT OXT 2 C HOXT CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HOD2 1 OD2 CONECT HOXT 1 OXT CONECT H8 1 N CONECT H9 1 CAA END HET OEM 19 HETNAM OEM N-methyl-D-aspartic acid FORMUL OEM C5 H9 N1 O4 RESIDUE OER 10 CONECT O1 3 MN1 SR1 MN2 CONECT MN1 3 O1 O3 O5 CONECT SR1 3 O1 O2 O5 CONECT O2 3 SR1 MN2 MN3 CONECT MN2 3 O1 O2 O3 CONECT O3 3 MN1 MN2 MN3 CONECT MN3 4 O2 O3 O4 O5 CONECT O4 2 MN3 MN4 CONECT MN4 2 O4 O5 CONECT O5 4 MN1 SR1 MN3 MN4 END HET OER 10 HETSYN OER Mn4SrOt5-cluster HETNAM OER SR-MN4-O5 CLUSTER FORMUL OER Mn4 O5 Sr1 2+ RESIDUE OES 35 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 S2 HC81 HC82 CONECT S2 3 C8 C22 O2 CONECT C22 4 S2 C23 H221 H222 CONECT C23 4 C22 O3 H231 H232 CONECT O2 1 S2 CONECT O3 2 C23 HO31 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO31 1 O3 END HET OES 35 HETNAM OES N-OCTYL-2-HYDROXYETHYL SULFOXIDE FORMUL OES C10 H22 O2 S1 RESIDUE OET 7 CONECT C1 3 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET OET 7 HETNAM OET ETHYL GROUP FORMUL OET C2 H5 RESIDUE OEU 75 CONECT C28 3 C9 O29 N19 CONECT C38 4 C33 H38 H38A H38B CONECT C33 3 C38 C34 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C37 H35 CONECT C37 3 C35 C36 H37 CONECT C36 3 C37 C32 H36 CONECT C32 3 C33 C36 C31 CONECT C31 4 C32 C9 H31 H31A CONECT C9 4 C28 C31 H9 H9A CONECT O29 1 C28 CONECT N19 3 C28 C18 HN19 CONECT C18 4 N19 C16 C20 H18 CONECT C16 3 C18 O17 N14 CONECT O17 1 C16 CONECT C20 4 C18 O21 C39 H20 CONECT O21 2 C20 HO21 CONECT C39 4 C20 H39 H39A H39B CONECT N14 3 C16 C12 HN14 CONECT C12 4 N14 C10 C13 H12 CONECT C10 3 C12 O11 N30 CONECT O11 1 C10 CONECT C13 4 C12 C15 H13 H13A CONECT C15 4 C13 C22 H15 H15A CONECT C22 3 C15 C23 C24 CONECT C23 3 C22 C25 H23 CONECT C24 3 C22 C27 H24 CONECT C25 3 C23 C26 H25 CONECT C27 3 C24 C26 H27 CONECT C26 3 C25 C27 H26 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 CL7 CONECT C8 4 N30 C1 H8 H8A CONECT N30 3 C10 C8 HN30 CONECT C1 3 C6 C8 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT CL7 1 C6 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN19 1 N19 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HO21 1 O21 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT HN14 1 N14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN30 1 N30 CONECT H2 1 C2 CONECT H3 1 C3 END HET OEU 75 HETNAM OEU N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2 HETNAM 2 OEU -yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide FORMUL OEU C31 H36 Cl1 N3 O4 RESIDUE OEV 49 CONECT C1 4 N1 C2 C7 H1 CONECT N1 3 C1 C8 H2 CONECT C2 4 C1 O2 C3 H3 CONECT O2 2 C2 H4 CONECT C3 4 C2 O3 C4 H5 CONECT O3 2 C3 H6 CONECT C4 4 C3 O4 C5 H7 CONECT O4 2 C4 H8 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 O6 H9 H10 CONECT O6 2 C6 H11 CONECT C7 3 C1 C5 H12 CONECT C8 4 N1 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H28 CONECT C12 4 C11 C13 H20 H29 CONECT C13 4 C12 C14 H21 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 4 C14 H25 H26 H27 CONECT H1 1 C1 CONECT H2 1 N1 CONECT H3 1 C2 CONECT H4 1 O2 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C4 CONECT H8 1 O4 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 O6 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C11 CONECT H29 1 C12 END HET OEV 49 HETNAM OEV (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex- HETNAM 2 OEV 4-ene-1,2,3-triol FORMUL OEV C15 H29 N1 O4 RESIDUE OEX 10 CONECT O1 3 CA1 MN1 MN2 CONECT CA1 3 O1 O2 O5 CONECT MN1 3 O1 O3 O5 CONECT O2 3 CA1 MN2 MN3 CONECT MN2 3 O1 O2 O3 CONECT O3 3 MN1 MN2 MN3 CONECT MN3 4 O2 O3 O4 O5 CONECT O4 2 MN3 MN4 CONECT MN4 2 O4 O5 CONECT O5 4 CA1 MN1 MN3 MN4 END HET OEX 10 HETNAM OEX CA-MN4-O5 CLUSTER FORMUL OEX Ca1 Mn4 O5 RESIDUE OF1 4 CONECT FE 1 O1 CONECT O1 3 FE HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET OF1 4 HETNAM OF1 FERROUS ION, 1 WATER COORDINATED FORMUL OF1 Fe1 H2 O1 2+ RESIDUE OF2 3 CONECT FE1 1 O1 CONECT FE2 1 O1 CONECT O1 2 FE1 FE2 END HET OF2 3 HETNAM OF2 2 FERRIC ION, 1 BRIDGING OXYGEN FORMUL OF2 Fe2 O1 6+ RESIDUE OF3 4 CONECT FE 1 O1 CONECT O1 3 FE HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET OF3 4 HETNAM OF3 FERRIC ION, 1 WATER COORDINATED FORMUL OF3 Fe1 H2 O1 3+ RESIDUE OFE 2 CONECT FE 1 O CONECT O 1 FE END HET OFE 2 HETSYN OFE ferrous oxide HETNAM OFE Iron(II) oxide FORMUL OFE Fe1 O1 RESIDUE OFF 53 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O10 C22 CONECT O10 2 C21 HO10 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 C17 CONECT C17 3 C18 C16 H171 CONECT C16 3 C17 C15 H161 CONECT C15 3 C16 O9 O8 CONECT O9 1 C15 CONECT O8 2 C15 C12 CONECT C12 4 O8 C13 C10 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 O6 O7 CONECT O6 2 C14 HO6 CONECT O7 1 C14 CONECT C10 4 C12 C11 O3 H10 CONECT C11 3 C10 O4 O5 CONECT O4 2 C11 HO4 CONECT O5 1 C11 CONECT O3 2 C10 C9 CONECT C9 3 O3 O2 C8 CONECT O2 1 C9 CONECT C8 3 C9 C7 H81 CONECT C7 3 C8 C4 H71 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO10 1 O10 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H171 1 C17 CONECT H161 1 C16 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO6 1 O6 CONECT H10 1 C10 CONECT HO4 1 O4 CONECT H81 1 C8 CONECT H71 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 END HET OFF 53 HETSYN OFF 2,3-BIS((E)-3-(4-HYDROXYPHENYL)ACRYLOYLOXY)PENTANEDIOIC HETSYN 2 OFF ACID HETNAM OFF 2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THRE HETNAM 2 OFF O-PENTARIC ACID FORMUL OFF C23 H20 O10 RESIDUE OFG 46 CONECT C13 3 C14 C12 H13 CONECT C14 3 C13 C15 H14 CONECT C6 3 C5 C1 H6 CONECT C16 3 C10 C15 H16 CONECT C26 3 C27 N25 H26 CONECT C27 3 C26 N28 H27 CONECT C4 3 C5 N3 H4 CONECT C19 3 C18 N20 H19 CONECT C5 3 C6 C4 C18 CONECT C18 3 C19 C5 C22 CONECT C10 3 C16 C12 C9 CONECT C12 3 C13 C10 N24 CONECT C1 3 C6 C2 O7 CONECT C15 3 C14 C16 F17 CONECT C22 3 C18 C23 N21 CONECT C2 3 C1 N3 N8 CONECT C23 4 C22 H231 H232 H233 CONECT C11 4 C9 H111 H112 H113 CONECT C9 4 C10 C11 O7 H9 CONECT N3 2 C4 C2 CONECT N25 2 C26 N24 CONECT N28 2 C27 N24 CONECT N20 3 C19 N21 H20 CONECT N21 2 C22 N20 CONECT N24 3 C12 N25 N28 CONECT N8 3 C2 H81N H82N CONECT O7 2 C1 C9 CONECT F17 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H4 1 C4 CONECT H19 1 C19 CONECT H20 1 N20 CONECT H9 1 C9 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H81N 1 N8 CONECT H82N 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET OFG 46 HETNAM OFG 3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]eth HETNAM 2 OFG oxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine FORMUL OFG C19 H18 F1 N7 O1 RESIDUE OFH 63 CONECT C1 4 C4 C8 C11 C12 CONECT S2 4 C5 C6 O22 O23 CONECT N3 3 C4 C7 C9 CONECT C4 3 C1 N3 O27 CONECT C5 4 S2 C9 C10 H5 CONECT C6 3 S2 C16 C20 CONECT C7 4 N3 C10 C13 H7 CONECT C8 4 C1 F31 F32 F33 CONECT C9 4 N3 C5 H9 H9A CONECT C10 4 C5 C7 H10 H10A CONECT C11 4 C1 C12 H11 H11A CONECT C12 4 C1 C11 H12 H12A CONECT C13 3 C7 N17 O30 CONECT C14 4 N17 C18 C24 C25 CONECT C15 4 C26 F34 F35 F36 CONECT C16 3 C6 C21 CL CONECT N17 3 C13 C14 HN17 CONECT C18 3 C14 N19 H18 CONECT N19 2 C18 HN19 CONECT C20 3 C6 C38 H20 CONECT C21 3 C16 C29 H21 CONECT O22 1 S2 CONECT O23 1 S2 CONECT C24 4 C14 C25 H24 H24A CONECT C25 4 C14 C24 H25 H25A CONECT C26 4 C15 O28 C39 H26 CONECT O27 1 C4 CONECT O28 2 C26 C29 CONECT C29 3 C21 O28 C38 CONECT O30 1 C13 CONECT F31 1 C8 CONECT F32 1 C8 CONECT F33 1 C8 CONECT F34 1 C15 CONECT F35 1 C15 CONECT F36 1 C15 CONECT CL 1 C16 CONECT C38 3 C20 C29 H38 CONECT C39 4 C26 H39 H39A H39B CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 END HET OFH 63 HETNAM OFH (4R)-4-[(2-chloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]o HETNAM 2 OFH xy}phenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}- HETNAM 3 OFH 1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinam HETNAM 4 OFH ide FORMUL OFH C23 H24 Cl1 F6 N3 O5 S1 RESIDUE OFI 39 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 N7 N8 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 C10 H5 CONECT N6 3 C2 N7 HN6 CONECT N7 2 C3 N6 CONECT N8 3 C3 C11 HN8 CONECT C9 3 C4 C10 H9 CONECT C10 3 C5 C9 C12 CONECT C11 3 N8 C13 O14 CONECT C12 3 C10 C15 C16 CONECT C13 4 C11 C17 H13 H13A CONECT O14 1 C11 CONECT C15 3 C12 C18 H15 CONECT C16 3 C12 C19 H16 CONECT C17 4 C13 C20 H17 H17A CONECT C18 3 C15 C21 H18 CONECT C19 3 C16 C21 H19 CONECT C20 4 C17 H20 H20A H20B CONECT C21 3 C18 C19 O22 CONECT O22 2 C21 HO22 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HO22 1 O22 CONECT HN6 1 N6 END HET OFI 39 HETNAM OFI N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]butanamide FORMUL OFI C17 H17 N3 O2 RESIDUE OFL 30 CONECT C1' 3 C2' C6' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' N CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C4' F1 F2 F3 CONECT N 3 C3' C5 HN1 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 N C4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O1 O2 CONECT O1 2 C7 HO1 CONECT O2 1 C7 CONECT F1 1 C7' CONECT F2 1 C7' CONECT F3 1 C7' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN1 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO1 1 O1 END HET OFL 30 HETNAM OFL O-TRIFLUOROMETHYLPHENYL ANTHRANILIC ACID FORMUL OFL C14 H10 F3 N1 O2 RESIDUE OFM 58 CONECT N0 3 CA0 H1 H2 CONECT CA0 4 N0 C0 CB0 H4 CONECT C0 4 CA0 O0 N1 OG1 CONECT O0 2 C0 H5 CONECT CB0 4 CA0 CG0 H6 H7 CONECT CG0 3 CB0 CDX CDY CONECT CDX 3 CG0 CEX H8 CONECT CDY 3 CG0 CEY H9 CONECT CEX 3 CDX CZ0 H10 CONECT CEY 3 CDY CZ0 H11 CONECT CZ0 3 CEX CEY H12 CONECT N1 2 C0 CA1 CONECT CA1 3 N1 CB1 C1 CONECT CB1 4 CA1 CG1 OG1 H13 CONECT CG1 4 CB1 H14 H15 H16 CONECT OG1 2 C0 CB1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 H17 H18 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 H20 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 H21 CONECT CD2 3 CG2 CE2 H22 CONECT CE1 3 CD1 CZ H23 CONECT CE2 3 CD2 CZ H24 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ H25 CONECT H1 1 N0 CONECT H2 1 N0 CONECT H4 1 CA0 CONECT H5 1 O0 CONECT H6 1 CB0 CONECT H7 1 CB0 CONECT H8 1 CDX CONECT H9 1 CDY CONECT H10 1 CEX CONECT H11 1 CEY CONECT H12 1 CZ0 CONECT H13 1 CB1 CONECT H14 1 CG1 CONECT H15 1 CG1 CONECT H16 1 CG1 CONECT H17 1 CA3 CONECT H18 1 CA3 CONECT H20 1 CB2 CONECT H21 1 CD1 CONECT H22 1 CD2 CONECT H23 1 CE1 CONECT H24 1 CE2 CONECT H25 1 OH CONECT OXT 2 C3 H3 CONECT H3 1 OXT END HET OFM 58 HETSYN OFM PEPTIDE DERIVED CHROMOPHORE HETNAM OFM [(4Z)-2-{(2R,5R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydro HETNAM 2 OFM xy-5-methyl-2,5-dihydro-1,3-oxazol-4-yl}-4-(4-hydroxybe HETNAM 3 OFM nzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic ac HETNAM 4 OFM id FORMUL OFM C24 H24 N4 O6 RESIDUE OFO 5 CONECT FE1 1 O CONECT O 2 FE1 FE2 CONECT FE2 2 O OH CONECT OH 2 FE2 HO CONECT HO 1 OH END HET OFO 5 HETNAM OFO HYDROXY DIIRON-OXO MOIETY FORMUL OFO Fe2 H1 O2 RESIDUE OFT 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 N20 CONECT C8 3 C7 N9 C10 CONECT N9 3 C3 C8 HN9 CONECT C10 3 C8 C11 C14 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 N13 C18 CONECT N13 3 C12 C14 HN13 CONECT C14 3 C10 N13 O19 CONECT C15 3 C11 C16 H15 CONECT C16 3 C15 C17 S22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C17 H18 CONECT O19 1 C14 CONECT N20 2 C7 O21 CONECT O21 2 N20 H10 CONECT S22 4 C16 O23 O24 N25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT N25 3 S22 C26 C28 CONECT C26 4 N25 C27 H26 H12 CONECT C27 4 C26 H27 H27A H151 CONECT C28 4 N25 C29 H28 H28A CONECT C29 4 C28 H29 H29A H29B CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H10 1 O21 CONECT H26 1 C26 CONECT H12 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H151 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET OFT 49 HETNAM OFT (3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2 HETNAM 2 OFT H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfon HETNAM 3 OFT amide FORMUL OFT C20 H20 N4 O4 S1 RESIDUE OGA 15 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 O2' N1 CONECT C4 4 C5 N1 H4C1 H4C2 CONECT C5 3 C4 O3 O4 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT O2' 1 C2 CONECT O3 2 C5 H3 CONECT N1 3 C2 C4 H1 CONECT O4 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H1 1 N1 END HET OGA 15 HETNAM OGA N-OXALYLGLYCINE FORMUL OGA C4 H5 N1 O5 RESIDUE OGG 24 CONECT NB 3 CC HNB1 HNB2 CONECT CC 3 NB OL CD CONECT OL 1 CC CONECT CD 4 CC OE HD1 HD2 CONECT OE 2 CD CF CONECT CF 4 OE CG HF1 HF2 CONECT CG 4 CF OH HG1 HG2 CONECT OH 2 CG CI CONECT CI 4 OH CJ HI1 HI2 CONECT CJ 3 CI OM NK CONECT OM 1 CJ CONECT NK 3 CJ HNK1 HNK2 CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HI1 1 CI CONECT HI2 1 CI CONECT HNK1 1 NK CONECT HNK2 1 NK END HET OGG 24 HETNAM OGG 2-(2-CARBAMOYLMETHOXY-ETHOXY)-ACETAMIDE FORMUL OGG C6 H12 N2 O4 RESIDUE OGK 50 CONECT C01 4 C02 H01 H01A H26 CONECT C02 4 C01 C03 H02 H27 CONECT C03 4 C02 C04 C23 H03 CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 C06 C17 H05 CONECT C06 3 C05 O07 N08 CONECT O07 1 C06 CONECT N08 3 C06 C09 HN08 CONECT C09 4 N08 C10 C13 C14 CONECT C10 3 C09 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT C13 4 C09 C14 H13 H13A CONECT C14 4 C09 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C05 C18 C22 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C17 C20 C23 H22 CONECT C23 4 C03 C22 H23 H23A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT HN08 1 N08 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C01 CONECT H27 1 C02 END HET OGK 50 HETSYN OGK Coronatine HETNAM OGK (1S,2S)-2-ethyl-1-({[(3aS,4S,6R,7aS)-6-ethyl-1-oxooctah HETNAM 2 OGK ydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxyli HETNAM 3 OGK c acid FORMUL OGK C18 H27 N1 O4 RESIDUE OGN 44 CONECT CAA 3 CAB OAL NAY CONECT CAB 4 CAA CAC NAI HAB CONECT CAC 4 CAB CAD OAJ HAC CONECT CAD 4 CAC CAE OAK HAD CONECT CAE 4 CAD CAF OAL HAE CONECT CAF 4 CAE OAM HAF HAFA CONECT CAG 3 CAH NAI OAN CONECT CAH 4 CAG HAH HAHA HAHB CONECT NAI 3 CAB CAG HNAI CONECT OAJ 2 CAC HOAJ CONECT OAK 2 CAD HOAK CONECT OAL 2 CAA CAE CONECT OAM 2 CAF HOAM CONECT OAN 1 CAG CONECT NAO 3 CAP CAS HNAO CONECT CAP 3 NAO OAQ OAR CONECT OAQ 2 CAP NAY CONECT OAR 1 CAP CONECT CAS 3 NAO CAT CAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAS CAW HAX CONECT NAY 2 CAA OAQ CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HNAI 1 NAI CONECT HOAJ 1 OAJ CONECT HOAK 1 OAK CONECT HOAM 1 OAM CONECT HNAO 1 NAO CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET OGN 44 HETSYN OGN Gal-PUGNAc HETNAM OGN [(Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-b HETNAM 2 OGN is(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate FORMUL OGN C15 H19 N3 O7 RESIDUE OGX 46 CONECT OP2 1 P CONECT P 4 OP2 N4 O5' OP1 CONECT S 2 C8' HS CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT N4 3 P C7' HN4 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C7' 4 N4 C8' H7' H7'A CONECT C8' 4 S C7' H8' H8'A CONECT OP1 2 P HOP1 CONECT HS 1 S CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT HOP1 1 OP1 END HET OGX 46 HETNAM OGX 2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosp HETNAM 2 OGX horyl}-8-oxoguanosine FORMUL OGX C12 H19 N6 O7 P1 S1 RESIDUE OH 2 CONECT O 1 HO CONECT HO 1 O END HET OH 2 HETNAM OH HYDROXIDE ION FORMUL OH H1 O1 1- RESIDUE OHA 49 CONECT O2 2 C16 HO2 CONECT C16 3 O2 O3 C15 CONECT O3 1 C16 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 3 C8 O1 C6 CONECT O1 1 C7 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13 CONECT HO2 1 O2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET OHA 49 HETNAM OHA 10-oxohexadecanoic acid FORMUL OHA C16 H30 O3 RESIDUE OHB 17 CONECT O 1 C CONECT C 3 O N C1 CONECT N 3 C H1 H2 CONECT C1 3 C C6 C2 CONECT C6 3 C1 O1 C5 CONECT O1 2 C6 H3 CONECT C5 3 C6 C4 H4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C4 C2 H6 CONECT C2 3 C1 C3 H7 CONECT H1 1 N CONECT H2 1 N CONECT H3 1 O1 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C2 END HET OHB 17 HETSYN OHB 2-hydroxybenzamide HETNAM OHB salicylamide FORMUL OHB C7 H7 N1 O2 RESIDUE OHE 9 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 O H21 H22 CONECT O 2 C2 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO 1 O END HET OHE 9 HETNAM OHE HYDROXYETHYL GROUP FORMUL OHE C2 H6 O1 RESIDUE OHH 84 CONECT O6 1 C26 CONECT P1 4 O1 O3 O2 C9 CONECT O1 2 P1 HO1 CONECT O3 1 P1 CONECT O2 2 P1 HO2 CONECT C9 4 P1 C10 C4 H9 CONECT O4 1 C10 CONECT C10 3 C9 O4 C11 CONECT C17 3 C16 C8B H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C4B H14 CONECT C4B 3 C14 C8B C13 CONECT C8B 3 C17 C4B C18 CONECT C18 3 C8B C11 H18 CONECT C11 3 C10 C18 C12 CONECT C12 3 C11 C13 C19 CONECT C13 3 C4B C12 H13 CONECT O5 1 C19 CONECT C19 3 C12 O5 N1 CONECT C1 3 C2 C8A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C9 C3 C4A CONECT C4A 3 C4 C8A C5 CONECT C8A 3 C1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4A C6 H5 CONECT N1 3 C19 C20 C21 CONECT C20 4 N1 H201 H202 H203 CONECT C24 4 N2 C25 H241 H242 CONECT N2 3 C24 C23 C26 CONECT C23 4 N2 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 N1 C22 C25 H21 CONECT C25 4 C24 C21 H251 H252 CONECT C26 3 O6 N2 C27 CONECT C29 3 C28 C4C H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 C34 CONECT C34 3 C27 C8C H34 CONECT C8C 3 C34 C4C C33 CONECT C4C 3 C29 C8C C30 CONECT C30 3 C4C C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C8C C32 H33 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET OHH 84 HETNAM OHH 2-[3-({METHYL[1-(2-NAPHTHOYL)PIPERIDIN-4-YL]AMINO}CARBO HETNAM 2 OHH NYL)-2-NAPHTHYL]-1-(1-NAPHTHYL)-2-OXOETHYLPHOSPHONIC AC HETNAM 3 OHH ID FORMUL OHH C40 H35 N2 O6 P1 RESIDUE OHI 19 CONECT CE1 3 ND1 NE2 O12 CONECT ND1 2 CE1 CG CONECT NE2 2 CE1 CD2 CONECT CD2 3 NE2 CG HD2 CONECT CG 3 ND1 CD2 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT O12 1 CE1 CONECT HD2 1 CD2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET OHI 19 HETNAM OHI 3-(2-OXO-2H-IMIDAZOL-4-YL)-L-ALANINE FORMUL OHI C6 H7 N3 O3 RESIDUE OHL 41 CONECT C 3 O CA NAQ CONECT N 3 CA CAO SAX CONECT O 1 C CONECT CA 4 C N HA HAA CONECT CAA 4 OAR HAAA HAAB HAAC CONECT OAC 1 SAX CONECT OAD 1 SAX CONECT OAE 2 NAQ H16 CONECT CAF 3 CAH NAP HAF CONECT CAG 3 CAI NAP HAG CONECT CAH 3 CAF CAT HAH CONECT CAI 3 CAG CAT HAI CONECT CAJ 3 CAL CAU HAJ CONECT CAK 3 CAM CAU HAK CONECT CAL 3 CAJ CAV HAL CONECT CAM 3 CAK CAV HAM CONECT CAO 4 N CAT HAO HAOA CONECT NAP 2 CAF CAG CONECT NAQ 3 C OAE H17 CONECT OAR 2 CAA CAU CONECT CAT 3 CAH CAI CAO CONECT CAU 3 CAJ CAK OAR CONECT CAV 3 CAL CAM SAX CONECT SAX 4 N OAC OAD CAV CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT H16 1 OAE CONECT H17 1 NAQ END HET OHL 41 HETSYN OHL N-Hydroxy-2-(4-methoxy-N-(pyridine-3-ylmethyl)phenylsul HETSYN 2 OHL fonamido)acetamide HETNAM OHL N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridi HETNAM 2 OHL n-4-ylmethyl)glycinamide FORMUL OHL C15 H17 N3 O5 S1 RESIDUE OHM 49 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C11 H131 H132 CONECT C11 3 C13 O12 C10 CONECT O12 1 C11 CONECT C10 4 C11 C8 H101 H102 CONECT C8 3 C10 O9 N7 CONECT O9 1 C8 CONECT N7 3 C8 C1 HN7 CONECT C1 4 N7 C5 C2 H1 CONECT C5 4 C1 C4 H51 H52 CONECT C4 4 C5 N3 H41 H42 CONECT N3 3 C4 C2 HN3 CONECT C2 3 C1 N3 O6 CONECT O6 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN7 1 N7 CONECT H1 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN3 1 N3 END HET OHM 49 HETNAM OHM 3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE FORMUL OHM C16 H28 N2 O3 RESIDUE OHN 48 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C11 H131 H132 CONECT C11 3 C13 O12 C10 CONECT O12 1 C11 CONECT C10 4 C11 C8 H101 H102 CONECT C8 3 C10 O9 N7 CONECT O9 1 C8 CONECT N7 3 C8 C1 H7 CONECT C1 4 N7 C5 C2 H1 CONECT C5 4 C1 C4 H5C1 H5C2 CONECT C4 4 C5 OAP H4C1 H4C2 CONECT C2 3 C1 O6 OAP CONECT O6 1 C2 CONECT OAP 2 C4 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 N7 CONECT H1 1 C1 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H4C1 1 C4 CONECT H4C2 1 C4 END HET OHN 48 HETNAM OHN N-3-OXO-DODECANOYL-L-HOMOSERINE LACTONE FORMUL OHN C16 H27 N1 O4 RESIDUE OHO 23 CONECT N 3 C C1 HN CONECT C 3 N O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 4 N C2 C6 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT HN 1 N CONECT HXT 1 OXT CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET OHO 23 HETNAM OHO CYCLOHEXANE AMINOCARBOXYLIC ACID FORMUL OHO C7 H13 N1 O2 RESIDUE OHP 19 CONECT C8 3 C7 O9 O10 CONECT C7 4 C8 C3 H71 H72 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 H2 CONECT O2 2 C4 HO2 CONECT O9 1 C8 CONECT O10 2 C8 HO10 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HO10 1 O10 END HET OHP 19 HETNAM OHP (2-HYDROXYPHENYL)ACETIC ACID FORMUL OHP C8 H8 O3 RESIDUE OHS 20 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HA1 CONECT N 3 CA H2 H CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG SE CONECT SE 2 OD2 CZ CONECT CZ 3 SE OW OZ CONECT OW 1 CZ CONECT OZ 2 CZ HZ CONECT HA1 1 CA CONECT H2 1 N CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HZ 1 OZ END HET OHS 20 HETNAM OHS O-(CARBOXYSULFANYL)-4-OXO-L-HOMOSERINE FORMUL OHS C5 H7 N1 O6 S1 RESIDUE OHT 58 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C10 C8 H91 H92 CONECT C8 3 C9 C11 C7 CONECT C11 3 C8 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT C7 3 C8 C1 C17 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C17 3 C7 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 O20 C21 CONECT O20 2 C20 C23 CONECT C23 4 O20 C24 H231 H232 CONECT C24 4 C23 N24 H241 H242 CONECT N24 3 C24 C25 C26 CONECT C25 4 N24 H251 H252 H253 CONECT C26 4 N24 H261 H262 H263 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H21 1 C21 CONECT H22 1 C22 END HET OHT 58 HETNAM OHT 4-HYDROXYTAMOXIFEN FORMUL OHT C26 H29 N1 O2 RESIDUE OHU 34 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET OHU 34 HETNAM OHU 2'-deoxy-5-hydroxyuridine 5'-(dihydrogen phosphate) FORMUL OHU C9 H13 N2 O9 P1 RESIDUE OHX 19 CONECT N1 3 OS HN1 HN1A CONECT N2 3 OS HN2 HN2A CONECT N3 3 OS HN3 HN3A CONECT N4 3 OS HN4 HN4A CONECT N5 3 OS HN5 HN5A CONECT N6 3 OS HN6 HN6A CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET OHX 19 HETSYN OHX osmium(6+) hexaazanide HETNAM OHX osmium (III) hexammine FORMUL OHX H12 N6 Os1 RESIDUE OI1 75 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 N2 H8 CONECT C9 3 C8 O2 N1 CONECT O2 1 C9 CONECT N1 3 C9 C10 C32 CONECT C10 4 N1 C11 C25 H10 CONECT C11 3 C10 O3 N2 CONECT O3 1 C11 CONECT N2 3 C8 C11 C12 CONECT C12 4 N2 C13 C22 H12 CONECT C13 3 C12 O4 N3 CONECT O4 1 C13 CONECT N3 3 C13 C14 HN3 CONECT C14 4 N3 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O5 C20 CONECT O5 2 C19 HO5 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 4 C12 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C10 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 C32 CONECT C32 4 N1 C31 H321 H322 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO5 1 O5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 END HET OI1 75 HETNAM OI1 3-(4-HYDROXYBENZYL)-2-[1-({[2-(4-HYDROXYPHENYL)ETHYL]AM HETNAM 2 OI1 INO}CARBONYL)BUTYL]-4-OXO-3,6,11,11A-TETRAHYDRO-4H-PYRA HETNAM 3 OI1 ZINO[1,2-B]ISOQUINOLIN-2-IUM-1-OLATE FORMUL OI1 C32 H35 N3 O5 RESIDUE OI7 38 CONECT C4 4 C5 O4 C3 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H7 H7A CONECT O7 2 C7 P2 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C2 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 O5 C3 O2 C1 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 H1 H1A CONECT O1 2 C1 P1 CONECT P1 4 O1 O1P O3P O2P CONECT O1P 2 P1 HO1P CONECT O3P 1 P1 CONECT O2P 2 P1 HO2P CONECT P2 4 O7 O5P O4P O6P CONECT O5P 2 P2 HO5P CONECT O4P 2 P2 HO4P CONECT O6P 1 P2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT HO5P 1 O5P CONECT HO4P 1 O4P END HET OI7 38 HETNAM OI7 1,7-di-O-phosphono-beta-D-altro-hept-2-ulofuranose FORMUL OI7 C7 H16 O13 P2 RESIDUE OIC 27 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD C4 HG CONECT CD 4 N CG C7 HD CONECT C4 4 CG C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 CD C6 H71 H72 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD 1 CD CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET OIC 27 HETNAM OIC OCTAHYDROINDOLE-2-CARBOXYLIC ACID FORMUL OIC C9 H15 N1 O2 RESIDUE OID 39 CONECT O17 1 C2 CONECT C2 3 O17 O1 C3 CONECT O1 2 C2 HO1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C16 C13 CONECT C16 3 N12 N15 H16 CONECT N15 2 C16 C14 CONECT C14 3 N15 C13 H14 CONECT C13 3 N12 C14 H13 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H13 1 C13 END HET OID 39 HETSYN OID 10-imidazolyl-decanoic acid HETNAM OID 10-(1H-imidazol-1-yl)decanoic acid FORMUL OID C13 H22 N2 O2 RESIDUE OIL 21 CONECT C 3 O CA OXT CONECT O 1 C CONECT O1 2 CA HO1 CONECT CA 4 C O1 CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CD1 4 CG1 HD1 HD1A HD1B CONECT CG1 4 CB CD1 HG1 HG1A CONECT CG2 4 CB HG2 HG2A HG2B CONECT OXT 2 C HXT CONECT HO1 1 O1 CONECT HA 1 CA CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HXT 1 OXT END HET OIL 21 HETNAM OIL (2S,3S)-2-hydroxy-3-methylpentanoic acid FORMUL OIL C6 H12 O3 RESIDUE OIM 57 CONECT N0 3 CA0 H1 H2 CONECT CA0 4 N0 C0 CB0 H4 CONECT C0 4 CA0 O0 N1 OG1 CONECT O0 2 C0 H5 CONECT CB0 4 CA0 CGX CGY H6 CONECT CGX 4 CB0 CDX H7 H8 CONECT CGY 4 CB0 H9 H10 H11 CONECT CDX 4 CGX H12 H13 H14 CONECT N1 2 C0 CA1 CONECT CA1 3 N1 CB1 C1 CONECT CB1 4 CA1 CG1 OG1 H18 CONECT CG1 4 CB1 H19 H20 H21 CONECT OG1 2 C0 CB1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 H23 H24 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 H28 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 H30 CONECT CD2 3 CG2 CE2 H31 CONECT CE1 3 CD1 CZ H32 CONECT CE2 3 CD2 CZ H33 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ H34 CONECT H1 1 N0 CONECT H2 1 N0 CONECT H4 1 CA0 CONECT H5 1 O0 CONECT H6 1 CB0 CONECT H7 1 CGX CONECT H8 1 CGX CONECT H9 1 CGY CONECT H10 1 CGY CONECT H11 1 CGY CONECT H12 1 CDX CONECT H13 1 CDX CONECT H14 1 CDX CONECT H18 1 CB1 CONECT H19 1 CG1 CONECT H20 1 CG1 CONECT H21 1 CG1 CONECT H23 1 CA3 CONECT H24 1 CA3 CONECT H28 1 CB2 CONECT H30 1 CD1 CONECT H31 1 CD2 CONECT H32 1 CE1 CONECT H33 1 CE2 CONECT H34 1 OH CONECT OXT 2 C3 H3 CONECT H3 1 OXT END HET OIM 57 HETSYN OIM PEPTIDE DERIVED CHROMOPHORE HETNAM OIM [(4Z)-2-{(2R,5R)-2-[(1S,2S)-1-amino-2-methylbutyl]-2-hy HETNAM 2 OIM droxy-5-methyl-2,5-dihydro-1,3-oxazol-4-yl}-4-(4-hydrox HETNAM 3 OIM ybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic HETNAM 4 OIM acid FORMUL OIM C21 H26 N4 O6 RESIDUE OIN 44 CONECT C10 4 N H101 H102 H103 CONECT N 3 C10 C11 C15 CONECT C11 4 N C17 C12 H11 CONECT C17 4 C11 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 N C16 C14 H15 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 O2 H13 CONECT C12 4 C11 C13 H121 H122 CONECT O2 2 C13 C7 CONECT C7 3 O2 O3 C9 CONECT O3 1 C7 CONECT C9 4 C7 C8 C6 H9 CONECT C8 4 C9 OH H81 H82 CONECT OH 2 C8 HOH CONECT C6 3 C9 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H9 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HOH 1 OH CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET OIN 44 HETSYN OIN ATROPINE HETNAM OIN (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYD HETNAM 2 OIN ROXY-2-PHENYLPROPANOATE FORMUL OIN C17 H23 N1 O3 RESIDUE OIO 33 CONECT C1 4 C2 N11 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 O9 O10 CONECT O9 1 C8 CONECT O10 2 C8 HO10 CONECT N11 3 C1 C12 C15 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N11 N14 H15 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 END HET OIO 33 HETNAM OIO 8-(1H-imidazol-1-yl)octanoic acid FORMUL OIO C11 H18 N2 O2 RESIDUE OIP 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET OIP 35 HETNAM OIP 2'-DEOXY-INOSINIC ACID FORMUL OIP C10 H13 N4 O7 P1 RESIDUE OIR 52 CONECT O19 1 C18 CONECT C18 3 O19 C20 N9 CONECT C20 4 C18 C21 S26 H20 CONECT C21 4 C20 C23 H211 H212 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H1 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT S26 2 C20 H26 CONECT N9 3 C18 C2 HN9 CONECT C2 4 N9 C11 C1 H2 CONECT C11 3 C2 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 C19 H14 CONECT C15 3 C14 O16 O17 CONECT O16 2 C15 H16 CONECT O17 1 C15 CONECT C19 4 C14 H191 H192 H193 CONECT C1 4 C2 C3 H11 H12 CONECT C3 3 C1 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H1 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 S26 CONECT HN9 1 N9 CONECT H2 1 C2 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET OIR 52 HETNAM OIR N-(3-PHENYL-2-SULFANYLPROPANOYL)PHENYLALANYLALANINE FORMUL OIR C21 H24 N2 O4 S1 RESIDUE OIS 94 CONECT N6 2 C40 O7 CONECT N1 3 C2 C1 H1 CONECT C2 4 N1 C4 C3 H2 CONECT N2 3 C5 C8 S1 CONECT N3 2 C24 C28 CONECT C4 4 C2 C11 H41 H42 CONECT N4 3 C6 C19 C20 CONECT C5 4 N2 C3 H51 H52 CONECT C6 4 N4 C31 H4 H6 CONECT O1 2 C3 HO1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT O4 1 C1 CONECT C1 3 N1 O4 C19 CONECT C3 4 C2 C5 O1 H3 CONECT C7 4 C8 C17 C18 H7 CONECT C8 4 N2 C7 H81 H82 CONECT S1 4 N2 O2 O3 C38 CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 C7 H171 H172 H173 CONECT C18 4 C7 H181 H182 H183 CONECT C19 4 N4 C1 C21 H19 CONECT C20 3 N4 N5 O5 CONECT C21 4 C19 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT N5 3 C20 C31 C10 CONECT O5 1 C20 CONECT C31 4 C6 N5 H5 H31 CONECT C32 3 C34 C38 H32 CONECT C34 3 C32 C35 H34 CONECT C35 3 C34 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 S1 C32 C37 CONECT C40 3 N6 C35 H402 CONECT C10 4 N5 C24 H101 H102 CONECT C24 3 N3 C10 C9 CONECT C9 3 C24 S2 H9 CONECT C28 3 N3 S2 C25 CONECT S2 2 C9 C28 CONECT O7 2 N6 HO7 CONECT C25 4 C28 H251 H252 H253 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C6 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H5 1 C31 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H402 1 C40 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT HO7 1 O7 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET OIS 94 HETSYN OIS OXIMINOARYLSULFONAMIDE HETNAM OIS (S)-N-((2S,3R)-3-HYDROXY-4-(4-((E)-(HYDROXYIMINO)METHYL HETNAM 2 OIS )-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YL)-3-ME HETNAM 3 OIS THYL-2-(3-((2-METHYLTHIAZOL-4-YL)METHYL)-2-OXOIMIDAZOLI HETNAM 4 OIS DIN-1-YL)BUTANAMIDE FORMUL OIS C34 H46 N6 O6 S2 RESIDUE OJ8 52 CONECT C12 4 C13 CAP CAQ H12 CONECT C13 4 C12 O14 C15 H13 CONECT O14 2 C13 HO14 CONECT C15 3 C13 NAS OAU CONECT CAB 3 CAD CAE HAB CONECT CAC 3 CAF CAG HAC CONECT CAD 3 CAB CAH HAD CONECT CAE 3 CAB CAI HAE CONECT CAF 3 CAC CAJ HAF CONECT CAG 3 CAC NAR HAG CONECT CAH 3 CAD CAV HAH CONECT CAI 3 CAE CAV HAI CONECT CAJ 3 CAF CAZ HAJ CONECT CAK 3 CAL CAW HAK CONECT CAL 3 CAK CAX HAL CONECT CAM 3 NAS CBA HAM CONECT CAN 3 CAW CAY HAN CONECT CAO 4 CAP CAY HAO HAOA CONECT CAP 4 C12 CAO HAP HAPA CONECT CAQ 4 C12 CAX HAQ HAQA CONECT NAR 2 CAG CAZ CONECT NAS 2 C15 CAM CONECT OAT 2 CAV CAW CONECT OAU 2 C15 CBA CONECT CAV 3 CAH CAI OAT CONECT CAW 3 CAK CAN OAT CONECT CAX 3 CAL CAQ CAY CONECT CAY 3 CAN CAO CAX CONECT CAZ 3 CAJ NAR CBA CONECT CBA 3 CAM OAU CAZ CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO14 1 O14 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ END HET OJ8 52 HETNAM OJ8 (S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl]( HETNAM 2 OJ8 5-pyridin-2-yl-1,3-oxazol-2-yl)methanol FORMUL OJ8 C25 H22 N2 O3 RESIDUE OKA 125 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 C44 O3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H41 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 O5 H71 CONECT C8 4 C7 C9 O4 O6 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 C43 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 O6 H121 CONECT C13 4 C12 C14 C42 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 4 C15 C17 O7 H161 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 O7 O8 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 O9 H221 CONECT C23 4 C22 C24 O8 H231 CONECT C24 4 C23 C25 O10 H241 CONECT C25 3 C24 C26 C41 CONECT C26 4 C25 C27 O9 H261 CONECT C27 4 C26 C28 O11 H271 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C40 H291 CONECT C30 4 C29 C31 O12 H301 CONECT C31 4 C30 C32 C39 H311 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 O12 O13 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 O13 H381 H382 CONECT C39 4 C31 H391 H392 H393 CONECT C40 4 C29 H401 H402 H403 CONECT C41 3 C25 H411 H412 CONECT C42 4 C13 H421 H422 H423 CONECT C43 4 C10 H431 H432 H433 CONECT C44 4 C2 H441 H442 H443 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 C2 HO3 CONECT O4 2 C4 C8 CONECT O5 2 C7 HO5 CONECT O6 2 C8 C12 CONECT O7 2 C16 C19 CONECT O8 2 C19 C23 CONECT O9 2 C22 C26 CONECT O10 2 C24 HO10 CONECT O11 2 C27 HO11 CONECT O12 2 C30 C34 CONECT O13 2 C34 C38 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO10 1 O10 CONECT HO11 1 O11 END HET OKA 125 HETSYN OKA 9,10-DEEPITHIO-9,10-DIDEHYDROACANTHIFOLICIN HETNAM OKA OKADAIC ACID FORMUL OKA C44 H68 O13 RESIDUE OKD 82 CONECT CAA 4 OBC HAA1 HAA2 HAA3 CONECT OBC 2 CAA CAL CONECT CAL 4 OBC CAM HAL1 HAL2 CONECT CAM 4 CAL OBD HAM1 HAM2 CONECT OBD 2 CAM CAN CONECT CAN 4 OBD CAO HAN1 HAN2 CONECT CAO 4 CAN OBE HAO1 HAO2 CONECT OBE 2 CAO CAP CONECT CAP 4 OBE CAQ HAP1 HAP2 CONECT CAQ 4 CAP OBF HAQ1 HAQ2 CONECT OBF 2 CAQ CAR CONECT CAR 4 OBF CAS HAR1 HAR2 CONECT CAS 4 CAR OBG HAS1 HAS2 CONECT OBG 2 CAS CAX CONECT CAX 4 OBG CBL HAX1 HAX2 CONECT CBL 3 CAX CAI NAY CONECT CAI 3 CBL NBO HAI CONECT NAY 2 CBL NAZ CONECT NAZ 2 NAY NBO CONECT NBO 3 CAI NAZ CAW CONECT CAW 4 NBO CAK HAW1 HAW2 CONECT CAK 4 CAW CAJ HAK1 HAK2 CONECT CAJ 4 CAK CB HAJ1 HAJ2 CONECT CB 4 CAJ CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA CBK H CONECT CBK 3 N OAE NBB CONECT OAE 1 CBK CONECT NBB 3 CBK CBN HBB CONECT CBN 4 NBB CBJ CAV HBN CONECT CBJ 3 CBN OAH OAD CONECT OAH 1 CBJ CONECT OAD 2 CBJ HAD CONECT CAV 4 CBN CAT HAV1 HAV2 CONECT CAT 4 CAV CBH HAT1 HAT2 CONECT CBH 3 CAT OAF OAB CONECT OAF 1 CBH CONECT OAB 2 CBH HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAI 1 CAI CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HXT 1 OXT CONECT HBB 1 NBB CONECT HBN 1 CBN CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAD 1 OAD CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAB 1 OAB END HET OKD 82 HETNAM OKD N-({(1S)-1-CARBOXY-5-[4-(2,5,8,11,14-PENTAOXAPENTADEC-1 HETNAM 2 OKD -YL)-1H-1,2,3-TRIAZOL-1-YL]PENTYL}CARBAMOYL)-L-GLUTAMIC HETNAM 3 OKD ACID FORMUL OKD C24 H41 N5 O12 RESIDUE OKH 67 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 C17 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 N9 CONECT C6 3 C3 C5 N7 CONECT N7 3 C6 C8 C11 CONECT C8 3 N7 N9 C10 CONECT N9 2 C5 C8 CONECT C10 3 C8 C20 C24 CONECT C11 4 N7 C12 C13 H11 CONECT C12 3 C11 O14 N15 CONECT C13 4 C11 C25 C29 H13 CONECT O14 1 C12 CONECT N15 3 C12 C16 HN15 CONECT C16 4 N15 C30 C34 H16 CONECT C17 3 C2 O18 O19 CONECT O18 2 C17 H18 CONECT O19 1 C17 CONECT C20 3 C10 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 CL35 CONECT C23 3 C22 C24 H23 CONECT C24 3 C10 C23 H24 CONECT C25 4 C13 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C13 C28 H29 H29A CONECT C30 4 C16 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C16 C33 H34 H34A CONECT CL35 1 C22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H18 1 O18 END HET OKH 67 HETNAM OKH 2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylam HETNAM 2 OKH ino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid FORMUL OKH C28 H32 Cl1 N3 O3 RESIDUE OKI 64 CONECT C1 3 N2 N3 C9 CONECT N2 3 C1 C5 C6 CONECT N3 2 C1 C7 CONECT C4 3 C5 N8 O10 CONECT C5 4 N2 C4 C11 H5 CONECT C6 3 N2 C7 C19 CONECT C7 3 N3 C6 C20 CONECT N8 3 C4 C15 HN8 CONECT C9 3 C1 C12 C13 CONECT O10 1 C4 CONECT C11 4 C5 C21 C22 H11 CONECT C12 3 C9 C16 H12 CONECT C13 3 C9 C17 H13 CONECT C14 3 C16 C17 CL18 CONECT C15 4 N8 C23 C24 H15 CONECT C16 3 C12 C14 H16 CONECT C17 3 C13 C14 H17 CONECT CL18 1 C14 CONECT C19 3 C6 C25 H19 CONECT C20 3 C7 C26 H20 CONECT C21 4 C11 C28 H21 H21A CONECT C22 4 C11 C27 H22 H22A CONECT C23 4 C15 C30 H23 H23A CONECT C24 4 C15 C29 H24 H24A CONECT C25 3 C19 C26 H25 CONECT C26 3 C20 C25 H26 CONECT C27 4 C22 C31 H27 H27A CONECT C28 4 C21 C31 H28 H28A CONECT C29 4 C24 C32 H29 H29A CONECT C30 4 C23 C32 H30 H30A CONECT C31 4 C27 C28 H31 H31A CONECT C32 4 C29 C30 H32 H32A CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 END HET OKI 64 HETNAM OKI (2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-di HETNAM 2 OKI cyclohexylethanamide FORMUL OKI C27 H32 Cl1 N3 O1 RESIDUE OKJ 27 CONECT C1 4 O1 C2 C3 H43 CONECT O1 2 C1 H41 CONECT O2 1 C2 CONECT C2 3 C1 O2 H42 CONECT C3 4 C1 C4 N1 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 O3 C9 CONECT O3 2 C8 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N1 3 C3 H11 H12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 O3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 N1 CONECT H41 1 O1 CONECT H43 1 C1 CONECT H12 1 N1 CONECT H42 1 C2 END HET OKJ 27 HETNAM OKJ (2S,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butanal FORMUL OKJ C10 H13 N1 O3 RESIDUE OL1 50 CONECT O14 2 C13 H14 CONECT C13 4 O14 C15 C12 OXT CONECT C15 3 C13 O19 N16 CONECT O19 2 C15 C18 CONECT C18 3 O19 C20 C17 CONECT C20 3 C18 C25 N21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 N21 H22 CONECT N21 2 C20 C22 CONECT C17 3 C18 N16 H17 CONECT N16 2 C15 C17 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT C7 4 C8 C3 H71C H72C CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT OXT 2 C13 HXT CONECT HXT 1 OXT CONECT H14 1 O14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H17 1 C17 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 END HET OL1 50 HETNAM OL1 7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1- HETNAM 2 OL1 diol FORMUL OL1 C21 H24 N2 O3 RESIDUE OL2 54 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 O03 H021 H022 CONECT O03 2 C02 C04 CONECT C04 3 O03 C05 C28 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 C26 CONECT C07 3 C06 N08 C24 CONECT N08 2 C07 C09 CONECT C09 3 N08 C10 C22 CONECT C10 3 C09 C11 C21 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 C15 CONECT O13 2 C12 C14 CONECT C14 4 O13 H141 H142 H143 CONECT C15 3 C12 O16 C18 CONECT O16 2 C15 C17 CONECT C17 4 O16 H171 H172 H173 CONECT C18 3 C15 O19 C21 CONECT O19 2 C18 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C21 3 C10 C18 H21 CONECT C22 3 C09 N23 H22 CONECT N23 2 C22 C24 CONECT C24 3 C07 N23 N25 CONECT N25 3 C24 H251 H252 CONECT C26 3 C06 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C04 C27 C29 CONECT C29 3 C28 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 H31 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H05 1 C05 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H27 1 C27 CONECT H31 1 O31 END HET OL2 54 HETNAM OL2 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-et HETNAM 2 OL2 hoxybenzoic acid FORMUL OL2 C22 H23 N3 O6 RESIDUE OLA 54 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET OLA 54 HETNAM OLA OLEIC ACID FORMUL OLA C18 H34 O2 RESIDUE OLB 65 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT O19 1 C1 CONECT O20 2 C1 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C21 O23 C24 H22 CONECT O23 2 C22 HO23 CONECT C24 4 C22 O25 H24 H24A CONECT O25 2 C24 HO25 CONECT C6 4 C5 C7 H16 H17 CONECT C7 4 C6 C8 H18 H19 CONECT C8 4 C7 C9 H20 H211 CONECT C9 3 C8 C10 H221 CONECT C10 3 C9 C11 H23 CONECT C11 4 C10 H241 H25 C12 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT HO23 1 O23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO25 1 O25 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H211 1 C8 CONECT H221 1 C9 CONECT H23 1 C10 CONECT H241 1 C11 CONECT H25 1 C11 CONECT C12 4 C11 H26 C13 H27 CONECT H26 1 C12 CONECT C13 4 C12 C14 H28 H29 CONECT H27 1 C12 CONECT C14 4 C13 H30 H31 C15 CONECT H28 1 C13 CONECT H29 1 C13 CONECT H30 1 C14 CONECT H31 1 C14 CONECT C15 4 C14 C16 H32 H33 CONECT C16 4 C15 H34 H35 C17 CONECT H32 1 C15 CONECT H33 1 C15 CONECT H34 1 C16 CONECT H35 1 C16 CONECT C17 4 C16 C18 H36 H37 CONECT C18 4 C17 H38 H39 H40 CONECT H36 1 C17 CONECT H37 1 C17 CONECT H38 1 C18 CONECT H39 1 C18 CONECT H40 1 C18 END HET OLB 65 HETNAM OLB (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate FORMUL OLB C21 H40 O4 RESIDUE OLC 65 CONECT C18 4 C17 H18 H18A H18B CONECT C10 3 C9 C11 H10 CONECT C9 3 C10 C8 H9 CONECT C17 4 C18 C16 H17 H17A CONECT C11 4 C10 C12 H11 H11A CONECT C8 4 C9 C7 H8 H8A CONECT C24 4 C22 O25 H24 H24A CONECT C16 4 C17 C15 H16 H16A CONECT C12 4 C11 C13 H12 H12A CONECT C7 4 C8 C6 H7 H7A CONECT C15 4 C16 C14 H15 H15A CONECT C13 4 C12 C14 H13 H13A CONECT C6 4 C7 C5 H6 H6A CONECT C14 4 C15 C13 H14 H14A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C21 4 C22 O20 H21 H21A CONECT C1 3 C2 O19 O20 CONECT C22 4 C24 C21 O23 H22 CONECT O19 1 C1 CONECT O25 2 C24 HO25 CONECT O23 2 C22 HO23 CONECT O20 2 C21 C1 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT HO25 1 O25 CONECT HO23 1 O23 END HET OLC 65 HETSYN OLC 1-Oleoyl-R-glycerol HETNAM OLC (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate FORMUL OLC C21 H40 O4 RESIDUE OLD 35 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 3 CG CE1 CH CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CD2 CE1 CONECT CH 4 ND1 C9 HH HHA CONECT CG1 3 CD1 CD3 C9 CONECT CD1 3 CG1 CE3 HD1 CONECT CE3 3 CD1 CZ HE3 CONECT CD3 3 CG1 CE2 HD3 CONECT CE2 3 CD3 CZ HE2 CONECT CZ 3 CE3 CE2 BR CONECT BR 1 CZ CONECT C9 3 CH CG1 O2 CONECT O2 1 C9 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HH 1 CH CONECT HHA 1 CH CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HD3 1 CD3 CONECT HE2 1 CE2 CONECT HOXT 1 OXT END HET OLD 35 HETNAM OLD 3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine FORMUL OLD C14 H14 Br1 N3 O3 RESIDUE OLE 21 CONECT ON 2 CA HO CONECT CA 4 ON C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT HO 1 ON CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET OLE 21 HETNAM OLE 2-HYDROXY-4-METHYL-PENTANOIC ACID FORMUL OLE C6 H12 O3 RESIDUE OLF 64 CONECT N1 3 C2 C4 C7 CONECT C2 3 N1 N3 C14 CONECT N3 2 C2 C5 CONECT C4 3 N1 C5 C8 CONECT C5 3 N3 C4 C10 CONECT C6 3 C7 N9 O19 CONECT C7 4 N1 C6 C23 H7 CONECT C8 3 C4 C11 H8 CONECT N9 3 C6 C12 HN9 CONECT C10 3 C5 C15 H10 CONECT C11 3 C8 C15 F26 CONECT C12 3 N9 C18 C21 CONECT C13 3 C16 O20 O28 CONECT C14 3 C2 C24 C25 CONECT C15 3 C10 C11 F27 CONECT C16 3 C13 C17 C22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C17 C33 CONECT O19 1 C6 CONECT O20 1 C13 CONECT C21 3 C12 C22 H21 CONECT C22 3 C16 C21 H22 CONECT C23 4 C7 C34 C35 H23 CONECT C24 3 C14 C30 H24 CONECT C25 3 C14 C31 H25 CONECT F26 1 C11 CONECT F27 1 C15 CONECT O28 2 C13 H28 CONECT C29 3 C30 C31 CL32 CONECT C30 3 C24 C29 H30 CONECT C31 3 C25 C29 H31 CONECT CL32 1 C29 CONECT C33 4 C18 H33 H33A H33B CONECT C34 4 C23 C37 H34 H34A CONECT C35 4 C23 C36 H35 H35A CONECT C36 4 C35 C38 H36 H36A CONECT C37 4 C34 C38 H37 H37A CONECT C38 4 C36 C37 H38 H38A CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H28 1 O28 END HET OLF 64 HETNAM OLF 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimid HETNAM 2 OLF azol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic ac HETNAM 3 OLF id FORMUL OLF C29 H26 Cl1 F2 N3 O3 RESIDUE OLI 54 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET OLI 54 HETNAM OLI OLEIC ACID FORMUL OLI C18 H34 O2 RESIDUE OLN 30 CONECT CA 4 C CB N1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HO CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE O2 NH2 CONECT O2 1 CZ CONECT NH2 3 CZ HH21 HH22 CONECT N1 3 CA C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 H21 H22 H23 CONECT HA 1 CA CONECT HO 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET OLN 30 HETSYN OLN N-ACETYL-L-CITRULLINE HETNAM OLN (S)-2-ACETAMIDO-5-UREIDOPENTANOIC ACID FORMUL OLN C8 H15 N3 O4 RESIDUE OLO 40 CONECT N 3 C C7A C3 CONECT C 3 N N1 H CONECT N1 2 C C3A CONECT C3A 3 N1 C7A C1 CONECT C7A 3 N C3A N3 CONECT C1 3 C3A N2 N5 CONECT N2 2 C1 C2 CONECT C2 3 N2 N3 N4 CONECT N3 2 C7A C2 CONECT C3 4 N H31 H32 H33 CONECT N4 3 C2 C4 HN4 CONECT C4 4 N4 C5 H41 H42 CONECT C5 4 C4 O H51 H52 CONECT O 2 C5 HO CONECT N5 3 C1 C6 HN5 CONECT C6 4 N5 C12 H61 H62 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C7 C11 CONECT H 1 C CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN4 1 N4 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO 1 O CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET OLO 40 HETNAM OLO OLOMOUCINE FORMUL OLO C15 H18 N6 O1 RESIDUE OLP 43 CONECT CAH 3 CAQ CAR HAH CONECT CAQ 3 CAH CL CAF CONECT CL 1 CAQ CONECT CAF 3 CAQ CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAR HAG CONECT CAR 3 CAH CAG N6 CONECT N6 2 CAR C6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 CAW C4 CONECT CAW 4 N9 CAB CAA HAW CONECT CAB 4 CAW HAB1 HAB2 HAB3 CONECT CAA 4 CAW HAA1 HAA2 HAA3 CONECT C4 3 C5 N9 N3 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 CAK H2 CONECT CAK 4 N2 CAJ HAK1 HAK2 CONECT CAJ 4 CAK OAC HAJ1 HAJ2 CONECT OAC 2 CAJ HAC CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT H8 1 C8 CONECT HAW 1 CAW CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H3 1 N3 CONECT H2 1 N2 CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAC 1 OAC END HET OLP 43 HETNAM OLP 2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYL HETNAM 2 OLP PURINE FORMUL OLP C16 H19 Cl1 N6 O1 RESIDUE OLT 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB CD1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 OG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET OLT 20 HETNAM OLT O-METHYL-L-THREONINE FORMUL OLT C5 H11 N1 O3 RESIDUE OLU 22 CONECT O6' 1 C4' CONECT C4' 3 O6' N3' C5' CONECT N3' 2 C4' C2' CONECT C2' 3 N3' S1' C2 CONECT S1' 2 C2' C5' CONECT C5' 4 C4' S1' H5'1 H5'2 CONECT C2 3 C2' S1 N3 CONECT S1 2 C2 C5 CONECT C5 3 S1 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C4 3 C5 N3 C9 CONECT N3 2 C2 C4 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 O7 CONECT O7 2 C7 HO7 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6 1 C6 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO7 1 O7 END HET OLU 22 HETSYN OLU OXYLUCIFERIN HETNAM OLU 2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-O HETNAM 2 OLU NE FORMUL OLU C10 H6 N2 O2 S2 RESIDUE OLW 39 CONECT N01 2 C02 C05 CONECT C02 3 N01 N03 H02 CONECT N03 3 C02 C04 C12 CONECT C04 3 N03 C05 H04 CONECT C05 3 N01 C04 H05 CONECT C1' 3 C2' C20 C6' CONECT N11 2 C12 C16 CONECT C12 3 N03 N11 N13 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 H16 CONECT C17 4 C14 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C20 HN19 CONECT C2' 3 C1' C3' H2' CONECT C20 4 C1' N19 H20 H20A CONECT C3' 3 C2' C4' C7' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 2 C3' N8' CONECT N8' 1 C7' CONECT H02 1 C02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN19 1 N19 CONECT H2' 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET OLW 39 HETSYN OLW 2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-(3-cyanobenzyl HETSYN 2 OLW )ethan-1-amine HETNAM OLW 3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino) HETNAM 2 OLW methyl]benzonitrile FORMUL OLW C17 H16 N6 RESIDUE OLZ 22 CONECT OXT 2 C HOXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA OG HB HBA CONECT OG 2 CB CD CONECT CD 4 OG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 3 CE HNZ HNZA CONECT HOXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HNZ 1 NZ CONECT HNZA 1 NZ END HET OLZ 22 HETNAM OLZ O-(2-aminoethyl)-L-serine FORMUL OLZ C5 H12 N2 O3 RESIDUE OM1 58 CONECT C15 3 C16 C14 H15 CONECT C16 3 C15 C17 H16 CONECT C14 3 C15 C13 H14 CONECT C17 3 C16 C18 H17 CONECT C23 3 C24 C22 H23 CONECT C6 3 C7 C5 H6 CONECT C10 3 C9 C5 H10 CONECT C24 3 C23 C25 H24 CONECT C7 3 C6 C8 H7 CONECT C9 3 C10 C8 H9 CONECT C13 3 C14 C18 C2 CONECT C30 3 C22 C29 C31 CONECT C5 3 C6 C10 C4 CONECT C18 3 C17 C13 C19 CONECT C22 3 C23 C30 C21 CONECT C25 3 C24 C29 O26 CONECT C29 3 C30 C25 O28 CONECT C8 3 C7 C9 O11 CONECT C2 3 C13 N3 O1 CONECT C31 3 C30 O33 O32 CONECT C27 4 O26 O28 H271 H272 CONECT C12 4 O11 H121 H122 H123 CONECT C4 4 C5 N3 H41C H42C CONECT C19 4 C18 N20 H191 H192 CONECT C21 4 C22 N20 H211 H212 CONECT N3 3 C2 C4 H3 CONECT N20 4 C19 C21 H20 H220 CONECT O33 2 C31 H33 CONECT O1 1 C2 CONECT O32 1 C31 CONECT O26 2 C25 C27 CONECT O28 2 C29 C27 CONECT O11 2 C8 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H3 1 N3 CONECT H33 1 O33 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H20 1 N20 CONECT H220 1 N20 END HET OM1 58 HETNAM OM1 (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYP HETNAM 2 OM1 HENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM FORMUL OM1 C25 H25 N2 O6 1+ RESIDUE OM2 56 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C13 CONECT C8 3 C10 C12 C14 CONECT C9 3 C4 C7 C19 CONECT C10 3 C5 C8 C20 CONECT C11 3 C6 C12 O28 CONECT C12 3 C8 C11 O29 CONECT C13 3 C7 N23 O26 CONECT C14 3 C8 O25 O27 CONECT C15 4 O28 O29 H151 H152 CONECT C16 4 C21 H161 H162 H163 CONECT C17 4 C22 H171 H172 H173 CONECT C18 4 N24 H181 H182 H183 CONECT C19 4 C9 N24 H191 H192 CONECT C20 4 C10 N24 H201 H202 CONECT C21 4 C16 C22 H211 H212 CONECT C22 4 C17 C21 N23 H22 CONECT N23 3 C13 C22 H23 CONECT N24 4 C18 C19 C20 H224 CONECT O25 1 C14 CONECT O26 1 C13 CONECT O27 2 C14 H27 CONECT O28 2 C11 C15 CONECT O29 2 C12 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 N23 CONECT H27 1 O27 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H22 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H224 1 N24 END HET OM2 56 HETNAM OM2 (R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CA HETNAM 2 OM2 RBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM FORMUL OM2 C22 H27 N2 O5 1+ RESIDUE OM3 63 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C13 CONECT C8 3 C10 C12 C14 CONECT C9 3 C4 C7 C23 CONECT C10 3 C5 C8 C24 CONECT C11 3 C6 C12 O31 CONECT C12 3 C8 C11 O32 CONECT C13 3 C7 N26 O29 CONECT C14 3 C8 O28 O30 CONECT C15 4 C16 C17 H151 H152 CONECT C16 4 C15 C18 H161 H162 CONECT C17 4 C15 C19 H171 H172 CONECT C18 4 C16 C21 H181 H182 CONECT C19 4 C17 C21 H191 H192 CONECT C20 4 O31 O32 H201 H202 CONECT C21 4 C18 C19 C25 H21 CONECT C22 4 N27 H221 H222 H223 CONECT C23 4 C9 N27 H231 H232 CONECT C24 4 C10 N27 H241 H242 CONECT C25 4 C21 N26 H251 H252 CONECT N26 3 C13 C25 H26 CONECT N27 4 C22 C23 C24 H227 CONECT O28 2 C14 H28 CONECT O29 1 C13 CONECT O30 1 C14 CONECT O31 2 C11 C20 CONECT O32 2 C12 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 N26 CONECT H28 1 O28 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H227 1 N27 END HET OM3 63 HETNAM OM3 (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHE HETNAM 2 OM3 XYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM FORMUL OM3 C25 H31 N2 O5 1+ RESIDUE OMB 4 CONECT O 1 C CONECT C 3 O HC1 HC2 CONECT HC1 1 C CONECT HC2 1 C END HET OMB 4 HETNAM OMB OXYMETHYLENE BRIDGING GROUP FORMUL OMB C1 H2 O1 RESIDUE OMC 38 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CM2 CONECT CM2 4 O2' HM21 HM22 HM23 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET OMC 38 HETNAM OMC O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE FORMUL OMC C10 H16 N3 O8 P1 RESIDUE OMD 20 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' HO3 CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HO6 1 O6' CONECT HO2 1 O2 END HET OMD 20 HETSYN OMD HOMOGENTISIC ACID HETNAM OMD 2-(3,6-DIHYDROXYPHENYL)ACETIC ACID FORMUL OMD C8 H8 O4 RESIDUE OME 5 CONECT O1 1 C1 CONECT C1 4 O1 H11 H12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET OME 5 HETNAM OME METHOXY GROUP FORMUL OME C1 H3 O1 RESIDUE OMG 41 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CM2 CONECT CM2 4 O2' HM21 HM22 HM23 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET OMG 41 HETNAM OMG O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE FORMUL OMG C11 H16 N5 O8 P1 RESIDUE OMH 22 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA OG HB HBA CONECT OG 2 CB P CONECT P 4 OG O3 O2 O1 CONECT O3 2 P HO3 CONECT O2 1 P CONECT O1 2 P C31 CONECT C31 4 O1 H31 H31A H31B CONECT OXT 2 C HXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HO3 1 O3 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HXT 1 OXT END HET OMH 22 HETNAM OMH O-[(S)-hydroxy(methoxy)phosphoryl]-L-serine FORMUL OMH C4 H10 N1 O6 P1 RESIDUE OMK 61 CONECT N1 3 C2 C4 C7 CONECT C2 3 N1 N3 C12 CONECT N3 2 C2 C5 CONECT C4 3 N1 C5 C8 CONECT C5 3 N3 C4 C10 CONECT C6 3 C7 N9 O15 CONECT C7 4 N1 C6 C17 H7 CONECT C8 3 C4 C11 H8 CONECT N9 3 C6 C14 HN9 CONECT C10 3 C5 C13 H10 CONECT C11 3 C8 C13 F20 CONECT C12 3 C2 C18 C19 CONECT C13 3 C10 C11 F21 CONECT C14 3 N9 C16 C26 CONECT O15 1 C6 CONECT C16 3 C14 C27 C28 CONECT C17 4 C7 C29 C30 H17 CONECT C18 3 C12 C24 H18 CONECT C19 3 C12 C23 H19 CONECT F20 1 C11 CONECT F21 1 C13 CONECT C22 3 C23 C24 CL25 CONECT C23 3 C19 C22 H23 CONECT C24 3 C18 C22 H24 CONECT CL25 1 C22 CONECT C26 3 C14 C31 H26 CONECT C27 4 C16 H27 H27A H27B CONECT C28 3 C16 C32 H28 CONECT C29 4 C17 C34 H29 H29A CONECT C30 4 C17 C33 H30 H30A CONECT C31 3 C26 C32 H31 CONECT C32 3 C28 C31 H32 CONECT C33 4 C30 C35 H33 H33A CONECT C34 4 C29 C35 H34 H34A CONECT C35 4 C33 C34 H35 H35A CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 END HET OMK 61 HETNAM OMK (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol HETNAM 2 OMK -1-yl]-2-cyclohexyl-N-(2-methylphenyl)ethanamide FORMUL OMK C28 H26 Cl1 F2 N3 O1 RESIDUE OMM 61 CONECT N1 3 C2 C4 C7 CONECT C2 3 N1 N3 C14 CONECT N3 2 C2 C5 CONECT C4 3 N1 C5 C8 CONECT C5 3 N3 C4 C10 CONECT C6 3 C7 N9 O19 CONECT C7 4 N1 C6 C23 H7 CONECT C8 3 C4 C11 H8 CONECT N9 3 C6 C12 HN9 CONECT C10 3 C5 C15 H10 CONECT C11 3 C8 C15 F26 CONECT C12 3 N9 C17 C21 CONECT C13 3 C16 O20 O29 CONECT C14 3 C2 C24 C25 CONECT C15 3 C10 C11 F27 CONECT C16 3 C13 C18 C22 CONECT C17 3 C12 C18 F28 CONECT C18 3 C16 C17 H18 CONECT O19 1 C6 CONECT O20 1 C13 CONECT C21 3 C12 C22 H21 CONECT C22 3 C16 C21 H22 CONECT C23 4 C7 C34 C35 H23 CONECT C24 3 C14 C32 H24 CONECT C25 3 C14 C31 H25 CONECT F26 1 C11 CONECT F27 1 C15 CONECT F28 1 C17 CONECT O29 2 C13 H29 CONECT C30 3 C31 C32 CL33 CONECT C31 3 C25 C30 H31 CONECT C32 3 C24 C30 H32 CONECT CL33 1 C30 CONECT C34 4 C23 C37 H34 H34A CONECT C35 4 C23 C36 H35 H35A CONECT C36 4 C35 C38 H36 H36A CONECT C37 4 C34 C38 H37 H37A CONECT C38 4 C36 C37 H38 H38A CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H29 1 O29 END HET OMM 61 HETNAM OMM 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimid HETNAM 2 OMM azol-1-yl]-2-cyclohexylacetyl}amino)-3-fluorobenzoic ac HETNAM 3 OMM id FORMUL OMM C28 H23 Cl1 F3 N3 O3 RESIDUE OMN 28 CONECT C1 4 N1 H11A H12 H13 CONECT N1 3 C1 N2 C4 CONECT N2 2 N1 C2 CONECT C2 3 N2 C3 C6 CONECT C3 3 C2 BR1 C4 CONECT BR1 1 C3 CONECT C4 3 N1 C3 C5 CONECT C5 4 C4 F1 F2 F3 CONECT F1 1 C5 CONECT F2 1 C5 CONECT F3 1 C5 CONECT C6 3 C2 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 O1 O2 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT C10 3 C8 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 F4 CONECT F4 1 C12 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H7 1 C7 CONECT HO1 1 O1 CONECT H11 1 C11 END HET OMN 28 HETNAM OMN 4-BROMO-3-(5'-CARBOXY-4'-CHLORO-2'-FLUOROPHENYL)-1-METH HETNAM 2 OMN YL-5-TRIFLUOROMETHYL-PYRAZOL FORMUL OMN C12 H6 Br1 Cl1 F4 N2 O2 RESIDUE OMO 6 CONECT OM1 1 MO CONECT MO 3 OM1 OR1 OM2 CONECT OR1 2 MO HO1 CONECT OM2 2 MO HO2 CONECT HO1 1 OR1 CONECT HO2 1 OM2 END HET OMO 6 HETNAM OMO MO(VI)(=O)(OH)2 CLUSTER FORMUL OMO H2 Mo1 O3 6+ RESIDUE OMP 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO7 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT HO7 1 O72 END HET OMP 37 HETNAM OMP OROTIDINE-5'-MONOPHOSPHATE FORMUL OMP C10 H13 N2 O11 P1 RESIDUE OMT 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 4 CG CE OD1 OD2 CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OD1 1 SD CONECT OD2 1 SD CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET OMT 22 HETNAM OMT S-DIOXYMETHIONINE FORMUL OMT C5 H11 N1 O4 S1 RESIDUE OMU 37 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CM2 CONECT CM2 4 O2' HM21 HM22 HM23 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET OMU 37 HETNAM OMU O2'-METHYLURIDINE 5'-MONOPHOSPHATE FORMUL OMU C10 H15 N2 O9 P1 RESIDUE OMX 25 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OC CG HB CONECT OC 2 CB HC CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HXT 1 OXT CONECT HC 1 OC CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH END HET OMX 25 HETNAM OMX (betaR)-beta-hydroxy-L-Tyrosine FORMUL OMX C9 H11 N1 O4 RESIDUE OMY 25 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT OCZ 2 CZ HCZ CONECT CE2 3 CZ CD2 HE2 CONECT CE1 3 CZ CD1 CL CONECT CZ 3 OCZ CE2 CE1 CONECT CG 3 CD2 CD1 CB CONECT CD2 3 CE2 CG HD2 CONECT CD1 3 CE1 CG HD1 CONECT CB 4 CA CG ODE HB CONECT CL 1 CE1 CONECT O 1 C CONECT C 3 CA O OXT CONECT ODE 2 CB HDE CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HCZ 1 OCZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HB 1 CB CONECT HXT 1 OXT CONECT HDE 1 ODE END HET OMY 25 HETNAM OMY (betaR)-3-chloro-beta-hydroxy-L-tyrosine FORMUL OMY C9 H10 Cl1 N1 O4 RESIDUE OMZ 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OC CG HB CONECT OC 2 CB HC CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CL CZ CONECT CL 1 CE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HXT 1 OXT CONECT HC 1 OC CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH 1 OH END HET OMZ 25 HETNAM OMZ (betaR)-3-CHLORO-BETA-HYDROXY-D-TYROSINE FORMUL OMZ C9 H10 Cl1 N1 O4 RESIDUE ON0 98 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CBT CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CBP CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 CBP CONECT CAL 3 CAM CAN HAL CONECT CAM 3 CAL CAO HAM CONECT CAN 3 CAL CAP HAN CONECT CAO 3 CAM CBC HAO CONECT CAP 3 CAN CBC HAP CONECT CBC 3 CAO CAP CBP CONECT CBP 4 O4 O6 CBC HBP CONECT CBD 4 CAT CBI NAB HBD CONECT CAT 4 CBD CBE HAT HATA CONECT CBE 4 CAT CBT NAC HBE CONECT CBT 4 O1 CBE CBW HBT CONECT CBW 4 CBT CBI O1' HBW CONECT CBI 4 CBD CBW OAH HBI CONECT NAB 3 CBD HNAC HNAD CONECT NAC 3 CBE HNAE HNAF CONECT O1' 2 CBW C1' CONECT OAH 2 CBI HOAH CONECT C4' 4 O4' C3' C5' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O1' O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' CBQ CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT CBM 4 OAV CBJ CAQ HBM CONECT OAV 2 CBM CBQ CONECT CBQ 4 O3' OAV CBF HBQ CONECT CBF 4 CBQ NAD CBH HBF CONECT NAD 3 CBF HNAG HNAH CONECT CBH 4 CBF OAG CBJ HBH CONECT OAG 2 CBH HOAG CONECT CBJ 4 CBM CBH OAI HBJ CONECT OAI 2 CBJ HOAI CONECT CAQ 4 CBM NAA HAQ HAQA CONECT NAA 3 CAQ HNAA HNAB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HBP 1 CBP CONECT HBD 1 CBD CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HBE 1 CBE CONECT HBT 1 CBT CONECT HBW 1 CBW CONECT HBI 1 CBI CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HNAE 1 NAC CONECT HNAF 1 NAC CONECT HOAH 1 OAH CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT HBM 1 CBM CONECT HBQ 1 CBQ CONECT HBF 1 CBF CONECT HNAG 1 NAD CONECT HNAH 1 NAD CONECT HBH 1 CBH CONECT HOAG 1 OAG CONECT HBJ 1 CBJ CONECT HOAI 1 OAI CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET ON0 98 HETNAM ON0 (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-d HETNAM 2 ON0 ideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3 HETNAM 3 ON0 -hydroxycyclohexyl 2-amino-4,6-O-benzylidene-2-deoxy-al HETNAM 4 ON0 pha-D-glucopyranoside FORMUL ON0 C30 H49 N5 O14 RESIDUE ON1 28 CONECT C1 3 C2 C6 H1 CONECT N1 2 C8 C9 CONECT O1 2 C10 H71 CONECT CL1 1 C3 CONECT C2 3 C1 CL2 C3 CONECT N2 2 C8 C11 CONECT O2 2 C11 H8 CONECT CL2 1 C2 CONECT C3 3 CL1 C2 C4 CONECT O3 2 C12 HO3 CONECT C4 3 C3 C5 H4 CONECT O4 1 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 N1 N2 C7 CONECT C9 3 N1 C10 C12 CONECT C10 3 O1 C9 C11 CONECT C11 3 N2 O2 C10 CONECT C12 3 O3 O4 C9 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H71 1 O1 CONECT H8 1 O2 END HET ON1 28 HETNAM ON1 2-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carbox HETNAM 2 ON1 ylic acid FORMUL ON1 C12 H8 Cl2 N2 O4 RESIDUE ON5 58 CONECT C20 4 C19 H1 H2 H3 CONECT C19 4 C20 C18 H4 H5 CONECT C18 4 C19 C17 H6 H7 CONECT C17 4 C18 C16 H8 H9 CONECT C16 4 C17 C15 H10 H11 CONECT C15 4 C16 O15 C14 H12 CONECT O15 2 C15 H13 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H15 CONECT C12 4 C13 C11 C8 H16 CONECT C11 4 C12 O11 C10 H17 CONECT O11 2 C11 H18 CONECT C10 4 C11 C9 H19 H20 CONECT C9 4 C10 CL9 C8 H21 CONECT CL9 1 C9 CONECT C8 4 C12 C9 C7 H22 CONECT C7 4 C8 C6 H23 H24 CONECT C6 3 C7 C5 H25 CONECT C5 3 C6 C4 H26 CONECT C4 4 C5 C3 H27 H28 CONECT C3 4 C4 C2 H29 H30 CONECT C2 4 C3 C1 H31 H32 CONECT C1 3 C2 O1A O1B CONECT O1A 1 C1 CONECT O1B 2 C1 H33 CONECT H1 1 C20 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C19 CONECT H5 1 C19 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C15 CONECT H13 1 O15 CONECT H14 1 C14 CONECT H15 1 C13 CONECT H16 1 C12 CONECT H17 1 C11 CONECT H18 1 O11 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C9 CONECT H22 1 C8 CONECT H23 1 C7 CONECT H24 1 C7 CONECT H25 1 C6 CONECT H26 1 C5 CONECT H27 1 C4 CONECT H28 1 C4 CONECT H29 1 C3 CONECT H30 1 C3 CONECT H31 1 C2 CONECT H32 1 C2 CONECT H33 1 O1B END HET ON5 58 HETNAM ON5 (Z)-7-[(1R,2R,3R,5R)-5-chloranyl-3-oxidanyl-2-[(E,3S)-3 HETNAM 2 ON5 -oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid FORMUL ON5 C20 H33 Cl1 O4 RESIDUE ONA 64 CONECT CA7 4 NA1 HA71 HA72 HA73 CONECT NA1 3 CA7 CA6 HA1 CONECT CA6 3 NA1 CA5 CA1 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA3 CA1 HA2 CONECT CA1 3 CA6 CA2 CA CONECT CA 3 CA1 OA O3' CONECT OA 1 CA CONECT O3' 2 CA C3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O3A O2A O1A CONECT O3A 1 PA CONECT O2A 2 PA H2A CONECT O1A 2 PA PB CONECT PB 4 O1A O3B O2B O1B CONECT O3B 1 PB CONECT O2B 2 PB H2B CONECT O1B 2 PB PG CONECT PG 4 O1B O3G O1G O2G CONECT O3G 1 PG CONECT O1G 2 PG H1G CONECT O2G 2 PG H2G CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA73 1 CA7 CONECT HA1 1 NA1 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HA2 1 CA2 CONECT H3' 1 C3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H1G 1 O1G CONECT H2G 1 O2G CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET ONA 64 HETSYN ONA 2'(3')-O-(N-METHYLANTHRANILOYL)-ADENOSINE 5'-TRIPHOSPHA HETSYN 2 ONA TE HETNAM ONA 3'-O-[2-(METHYLAMINO)BENZOYL]ADENOSINE 5'-(TETRAHYDROGE HETNAM 2 ONA N TRIPHOSPHATE) FORMUL ONA C18 H23 N6 O14 P3 RESIDUE ONB 26 CONECT CAA 3 CAC CAE HAA CONECT CAB 3 CAD CAF HAB CONECT CAC 3 CAA CAG HAC CONECT CAD 3 CAB CAH HAD CONECT CAE 3 CAA CAL HAE CONECT CAF 3 CAB CAM HAF CONECT CAG 3 CAC CAN HAG CONECT CAH 3 CAD CAO HAH CONECT CAI 3 CAJ CAL HAI CONECT CAJ 3 CAI CAM HAJ CONECT NAK 3 CAN CAO HNAK CONECT CAL 3 CAE CAI CAN CONECT CAM 3 CAF CAJ CAO CONECT CAN 3 CAG NAK CAL CONECT CAO 3 CAH NAK CAM CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HNAK 1 NAK END HET ONB 26 HETNAM ONB 5H-dibenzo[b,f]azepine FORMUL ONB C14 H11 N1 RESIDUE ONE 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2 CONECT O3' 2 C3' HO3 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5'' 1 C5' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT HO3 1 O3' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 END HET ONE 34 HETNAM ONE 1-(BETA-D-RIBOFURANOSYL)-PYRIDIN-4-ONE-5'-PHOSPHATE FORMUL ONE C10 H14 N1 O8 P1 RESIDUE ONH 22 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD OZ HNE CONECT CG 4 CB CD HG HGA CONECT OZ 2 NE HOZ CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HOXT 1 OXT CONECT HOZ 1 OZ CONECT HNE 1 NE END HET ONH 22 HETNAM ONH N~5~-hydroxy-L-ornithine FORMUL ONH C5 H12 N2 O3 RESIDUE ONK 86 CONECT C27 4 C1 C28 H40 H41 CONECT C1 3 C27 O1 N1 CONECT O1 1 C1 CONECT C28 4 C27 C29 H42 H43 CONECT C29 4 C28 C30 H44 H45 CONECT C30 4 C29 C31 H46 H47 CONECT C31 4 C30 H48 H49 H50 CONECT N1 3 C1 C2 H39 CONECT C2 4 N1 C5 C3 H31 CONECT C5 3 C2 O3 N2 CONECT O3 1 C5 CONECT C3 4 C2 C4 C26 H32 CONECT C4 4 C3 H36 H37 H38 CONECT C26 4 C3 H33 H34 H35 CONECT C10 3 C6 O2 N3 CONECT C9 3 C8 O7 N5 CONECT C8 4 C9 C7 H7 H8 CONECT N2 3 C5 C6 H30 CONECT O7 1 C9 CONECT N5 3 C9 C24 C25 CONECT C24 4 N5 H4 H5 H6 CONECT C25 4 N5 H1 H2 H3 CONECT C6 4 C10 N2 C7 H11 CONECT C7 4 C8 C6 H9 H10 CONECT O2 1 C10 CONECT N3 3 C10 C11 H12 CONECT C11 4 N3 C16 C12 H13 CONECT C16 4 C11 O6 C17 H14 CONECT O6 2 C16 H15 CONECT C17 3 C16 C23 C18 CONECT C23 4 C17 H16 H17 H18 CONECT C18 3 C17 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C15 C14 H23 CONECT C15 4 C13 H24 H25 H26 CONECT C14 4 C13 H27 H28 H29 CONECT H40 1 C27 CONECT H41 1 C27 CONECT H42 1 C28 CONECT H43 1 C28 CONECT H44 1 C29 CONECT H45 1 C29 CONECT H46 1 C30 CONECT H47 1 C30 CONECT H48 1 C31 CONECT H49 1 C31 CONECT H50 1 C31 CONECT H39 1 N1 CONECT H31 1 C2 CONECT H32 1 C3 CONECT H36 1 C4 CONECT H37 1 C4 CONECT H38 1 C4 CONECT H33 1 C26 CONECT H34 1 C26 CONECT H35 1 C26 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H30 1 N2 CONECT H4 1 C24 CONECT H5 1 C24 CONECT H6 1 C24 CONECT H1 1 C25 CONECT H2 1 C25 CONECT H3 1 C25 CONECT H11 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H12 1 N3 CONECT H13 1 C11 CONECT H14 1 C16 CONECT H15 1 O6 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C14 END HET ONK 86 HETSYN ONK vinylketone carmaphycin analogue VNK1, single bound for HETSYN 2 ONK m HETNAM ONK N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethyl HETNAM 2 ONK hept-1-en-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide FORMUL ONK C27 H50 N4 O5 RESIDUE ONL 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OD CE CONECT OD 1 CD CONECT CE 4 CD HE1 HE2 HE3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE END HET ONL 21 HETNAM ONL 5-OXO-L-NORLEUCINE FORMUL ONL C6 H11 N1 O3 RESIDUE ONM 65 CONECT CA7 4 NA1 HA71 HA72 HA73 CONECT NA1 3 CA7 CA6 HA1 CONECT CA6 3 NA1 CA5 CA1 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA3 CA1 HA2 CONECT CA1 3 CA6 CA2 CA CONECT CA 3 CA1 OA O3' CONECT OA 1 CA CONECT O3' 2 CA C3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O3A O2A O1A CONECT O3A 1 PA CONECT O2A 2 PA H2A CONECT O1A 2 PA PB CONECT PB 4 O1A O3B O2B O1B CONECT O3B 1 PB CONECT O2B 2 PB H2B CONECT O1B 2 PB PG CONECT PG 4 O1B O2G O3G O1G CONECT O2G 1 PG CONECT O3G 2 PG H3G CONECT O1G 2 PG H1G CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA73 1 CA7 CONECT HA1 1 NA1 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HA2 1 CA2 CONECT H3' 1 C3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3G 1 O3G CONECT H1G 1 O1G CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET ONM 65 HETNAM ONM 3'-O-(N-METHYLANTHRANILOYL)-GUANOSINE-5'-TRIPHOSPHATE FORMUL ONM C18 H23 N6 O15 P3 RESIDUE ONO 70 CONECT O32 1 C30 CONECT C30 3 O32 N31 C24 CONECT N31 3 C30 C34 H31 CONECT C34 4 N31 C66 C35 H34 CONECT C66 3 C34 O67 H66 CONECT O67 1 C66 CONECT C35 4 C34 C62 C37 C36 CONECT C62 4 C35 H621 H622 H623 CONECT C37 4 C35 H371 H372 H373 CONECT C36 4 C35 H361 H362 H363 CONECT C24 3 C30 C23 C25 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C21 CONECT C27 3 C26 O29 O28 CONECT O29 2 C27 H29 CONECT O28 1 C27 CONECT C21 3 C22 C26 C20 CONECT C20 3 C21 C19 C15 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 O44 N16 CONECT O44 2 C17 C58 CONECT C58 4 O44 H581 H582 H583 CONECT N16 2 C17 C15 CONECT C15 3 C20 N16 C13 CONECT C13 3 C15 O14 N7 CONECT O14 1 C13 CONECT N7 3 C13 C1 HN7 CONECT C1 3 N7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C8 C3 CONECT C8 4 C4 N10 N9 H8 CONECT N10 3 C8 H101 H102 CONECT N9 3 C8 HN91 HN92 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H31 1 N31 CONECT H34 1 C34 CONECT H66 1 C66 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H29 1 O29 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H101 1 N10 CONECT H102 1 N10 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H3 1 C3 CONECT H2 1 C2 END HET ONO 70 HETNAM ONO 2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-METHO HETNAM 2 ONO XYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL)AMINO] HETNAM 3 ONO CARBONYL}BENZOIC ACID FORMUL ONO C28 H31 N5 O6 RESIDUE ONP 36 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 HNA1 CONECT CA2 4 NA3 CA1 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 N2 CONECT N2 3 C2 O2A O2B CONECT O2A 1 N2 CONECT O2B 1 N2 CONECT HOB2 1 OB2 CONECT HOA2 1 OA1 CONECT HNA1 1 NA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET ONP 36 HETNAM ONP O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORI HETNAM 2 ONP DE FORMUL ONP C8 H11 Be1 F3 N2 O9 P2 1- RESIDUE ONZ 25 CONECT C10 3 C9 C11 H1 CONECT C9 3 C10 C8 H2 CONECT C11 3 C10 C12 H3 CONECT C8 3 C9 C16 C6 CONECT C12 3 C11 C16 O13 CONECT C16 3 C8 C12 O15 CONECT C6 3 C8 N5 O7 CONECT C2 3 C4 O3 O1 CONECT C14 4 O13 O15 H4 H5 CONECT C4 4 C2 N5 H6 H7 CONECT N5 3 C6 C4 H8 CONECT O3 1 C2 CONECT O7 1 C6 CONECT O1 2 C2 H9 CONECT O13 2 C12 C14 CONECT O15 2 C16 C14 CONECT H1 1 C10 CONECT H2 1 C9 CONECT H3 1 C11 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 N5 CONECT H9 1 O1 END HET ONZ 25 HETNAM ONZ 2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic acid FORMUL ONZ C10 H9 N1 O5 RESIDUE OOA 25 CONECT C1 3 C2 O3 O31 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 O1 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT O1 1 C3 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT O3 1 C1 CONECT O31 2 C1 HO' CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HO' 1 O31 END HET OOA 25 HETNAM OOA 3-OXOOCTANOIC ACID FORMUL OOA C8 H14 O3 RESIDUE OOC 69 CONECT C2 4 O2 C1 C3 H2 CONECT C4 4 C5 O4 C3 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O2 2 C2 HA CONECT O4 2 C4 HB CONECT C1 4 C2 O1 O5 H1 CONECT C3 4 C2 C4 O3 H3 CONECT O1 2 C1 C4' CONECT O3 2 C3 HC CONECT O5 2 C5 C1 CONECT O6 2 C6 H6 CONECT C1' 4 C2' S1 O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT S1 2 C1' CA CONECT O3' 2 C3' HE CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT O2' 2 C2' HD CONECT CA 4 S1 CB HA1C HA2C CONECT CB 4 CA CC HB1C HB2C CONECT CC 4 CB CD HC1C HC2C CONECT CD 4 CC CF HD1C HD2C CONECT CF 4 CD CG HF1C HF2C CONECT CG 4 CF CH HG1C HG2C CONECT CH 4 CG CI HH1C HH2C CONECT CI 4 CH HI1C HI2C HI3C CONECT H2 1 C2 CONECT HA 1 O2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HB 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT HC 1 O3 CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HD 1 O2' CONECT HE 1 O3' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6' 1 O6' CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HC1C 1 CC CONECT HC2C 1 CC CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HF1C 1 CF CONECT HF2C 1 CF CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HH1C 1 CH CONECT HH2C 1 CH CONECT HI1C 1 CI CONECT HI2C 1 CI CONECT HI3C 1 CI END HET OOC 69 HETSYN OOC N-BETA-OCTYL-THIO-MALTOSIDE HETNAM OOC octyl 4-O-beta-D-allopyranosyl-1-thio-beta-D-altropyran HETNAM 2 OOC oside FORMUL OOC C20 H38 O10 S1 RESIDUE OOF 61 CONECT N1 3 C2 C4 C7 CONECT C2 3 N1 N3 C12 CONECT N3 2 C2 C5 CONECT C4 3 N1 C5 C8 CONECT C5 3 N3 C4 C9 CONECT C6 3 C7 N10 O15 CONECT C7 4 N1 C6 C18 H7 CONECT C8 3 C4 C11 H8 CONECT C9 3 C5 C13 H9 CONECT N10 3 C6 C21 HN10 CONECT C11 3 C8 C13 F24 CONECT C12 3 C2 C19 C20 CONECT C13 3 C9 C11 F25 CONECT C14 3 C16 O17 O26 CONECT O15 1 C6 CONECT C16 3 C14 C22 C23 CONECT O17 1 C14 CONECT C18 4 C7 C33 C34 H18 CONECT C19 3 C12 C30 H19 CONECT C20 3 C12 C31 H20 CONECT C21 3 N10 C28 C29 CONECT C22 3 C16 C28 H22 CONECT C23 3 C16 C29 H23 CONECT F24 1 C11 CONECT F25 1 C13 CONECT O26 2 C14 H26 CONECT C27 3 C30 C31 CL32 CONECT C28 3 C21 C22 H28 CONECT C29 3 C21 C23 H29 CONECT C30 3 C19 C27 H30 CONECT C31 3 C20 C27 H31 CONECT CL32 1 C27 CONECT C33 4 C18 C36 H33 H33A CONECT C34 4 C18 C35 H34 H34A CONECT C35 4 C34 C37 H35 H35A CONECT C36 4 C33 C37 H36 H36A CONECT C37 4 C35 C36 H37 H37A CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H26 1 O26 END HET OOF 61 HETNAM OOF 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimid HETNAM 2 OOF azol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid FORMUL OOF C28 H24 Cl1 F2 N3 O3 RESIDUE OOG 19 CONECT C2 4 C3 C1 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C6 3 O4 O3 C5 CONECT O4 2 C6 H4 CONECT O3 1 C6 CONECT C5 3 C4 C6 O5 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT O5 1 C5 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H4 1 O4 CONECT H2 1 O2 END HET OOG 19 HETNAM OOG 2-OXOADIPIC ACID FORMUL OOG C6 H8 O5 RESIDUE OOK 61 CONECT N1 3 C2 C4 C9 CONECT C2 3 N1 N3 C17 CONECT N3 2 C2 C5 CONECT C4 3 N1 C5 C10 CONECT C5 3 N3 C4 C14 CONECT C6 3 N7 C9 O21 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 C11 C12 CONECT C9 4 N1 C6 C23 H9 CONECT C10 3 C4 C16 H10 CONECT C11 3 C8 C20 F27 CONECT C12 3 C8 C19 F26 CONECT C13 3 C15 C19 C20 CONECT C14 3 C5 C18 H14 CONECT C15 3 C13 O22 O30 CONECT C16 3 C10 C18 F28 CONECT C17 3 C2 C24 C25 CONECT C18 3 C14 C16 F29 CONECT C19 3 C12 C13 H19 CONECT C20 3 C11 C13 H20 CONECT O21 1 C6 CONECT O22 1 C15 CONECT C23 4 C9 C35 C36 H23 CONECT C24 3 C17 C33 H24 CONECT C25 3 C17 C32 H25 CONECT F26 1 C12 CONECT F27 1 C11 CONECT F28 1 C16 CONECT F29 1 C18 CONECT O30 2 C15 H30 CONECT C31 3 C32 C33 CL34 CONECT C32 3 C25 C31 H32 CONECT C33 3 C24 C31 H33 CONECT CL34 1 C31 CONECT C35 4 C23 C37 H35 H35A CONECT C36 4 C23 C38 H36 H36A CONECT C37 4 C35 C39 H37 H37A CONECT C38 4 C36 C39 H38 H38A CONECT C39 4 C37 C38 H39 H39A CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H30 1 O30 END HET OOK 61 HETNAM OOK 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimid HETNAM 2 OOK azol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoi HETNAM 3 OOK c acid FORMUL OOK C28 H22 Cl1 F4 N3 O3 RESIDUE OOP 82 CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT N5 3 C4A C5A HN5 CONECT C6 3 C7 C5A H6 CONECT C7 3 C6 C8 C7M CONECT C8 3 C7 C9 C8M CONECT C9 3 C8 C9A H9 CONECT PA 4 O11 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 N10 C2' H1' H1'A CONECT C10 3 N1 N10 C4A CONECT N10 3 C1' C10 C9A CONECT C11 4 O11 C12 H11 H11A CONECT O11 2 PA C11 CONECT C12 4 C11 C16 H12 H12A CONECT C13 4 C14 C16 C4A H13 CONECT C14 4 C13 O15 H14 H14A CONECT C15 3 C16 H15 H15A CONECT O15 2 C14 HO15 CONECT C16 3 C12 C13 C15 CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT O1P 2 P HO1P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT O3P 1 P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4A 4 C4 N5 C10 C13 CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5A 3 N5 C6 C9A CONECT C7M 4 C7 H7M H7MA H7MB CONECT C8M 4 C8 H8M H8MA H8MB CONECT C9A 3 C9 N10 C5A CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO15 1 O15 CONECT HO1A 1 O1A CONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2B 1 O2B CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H8MB 1 C8M END HET OOP 82 HETNAM OOP 1-deoxy-1-[(4aR)-4a-[(2R)-1-hydroxy-5-{[(S)-hydroxy(pho HETNAM 2 OOP sphonooxy)phosphoryl]oxy}-3-methylidenepentan-2-yl]-7,8 HETNAM 3 OOP -dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin HETNAM 4 OOP -10(2H)-yl]-5-O-phosphono-D-ribitol FORMUL OOP C23 H35 N4 O17 P3 RESIDUE OP1 38 CONECT CA 4 C CB N H1 CONECT C 3 CA O OXT CONECT O 2 C H2 CONECT CB 4 CA CG H3 H4 CONECT CG 4 CB CD H5 H6 CONECT CD 4 CG NE H7 H8 CONECT NE 3 CD CZ H9 CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ H10 CONECT NH1 3 CZ H12 H13 CONECT N 3 CA CAU CAQ CONECT CAU 4 N CAM CAS H14 CONECT CAM 4 CAU CAK H15 H16 CONECT CAK 4 CAM CAQ H17 H18 CONECT CAQ 3 N CAK OAM CONECT OAM 1 CAQ CONECT CAS 3 CAU OAH OAE CONECT OAH 1 CAS CONECT OAE 2 CAS H19 CONECT OXT 1 C CONECT H1 1 CA CONECT H2 1 O CONECT H3 1 CB CONECT H4 1 CB CONECT H5 1 CG CONECT H6 1 CG CONECT H7 1 CD CONECT H8 1 CD CONECT H9 1 NE CONECT H10 1 NH2 CONECT H12 1 NH1 CONECT H13 1 NH1 CONECT H14 1 CAU CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 CAK CONECT H18 1 CAK CONECT H19 1 OAE END HET OP1 38 HETSYN OP1 Pyronopaline HETNAM OP1 1-[(1S)-4-carbamimidamido-1-carboxybutyl]-5-oxo-D-proli HETNAM 2 OP1 ne FORMUL OP1 C11 H18 N4 O5 RESIDUE OP2 44 CONECT O6 2 C12 H6 CONECT C12 3 O6 C11 OBC CONECT C11 4 C12 O5 H111 H112 CONECT O5 2 C11 C10 CONECT C10 4 O5 C9 H101 H102 CONECT C9 4 C10 O4 H91C H92C CONECT O4 2 C9 C8 CONECT C8 4 O4 C7 H81C H82C CONECT C7 4 C8 O3 H71C H72C CONECT O3 2 C7 C6 CONECT C6 4 O3 C5 H61C H62C CONECT C5 4 C6 O2 H51C H52C CONECT O2 2 C5 C4 CONECT C4 4 O2 C3 H41C H42C CONECT C3 4 C4 O1 H31C H32C CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H21C H22C CONECT C1 4 C2 OXT H11C H12C CONECT OBC 1 C12 CONECT OXT 2 C1 HXT CONECT H6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HXT 1 OXT END HET OP2 44 HETNAM OP2 2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]e HETNAM 2 OP2 thoxy]ethanoic acid FORMUL OP2 C12 H24 O8 RESIDUE OPA 27 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22A CONECT C3 3 C2 C4 S13 CONECT C4 3 C3 C5 C15 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT S13 2 C3 C14 CONECT C14 3 S13 C15 N19 CONECT C15 3 C4 C14 C16 CONECT C16 3 C15 O17 O18 CONECT O17 2 C16 H17 CONECT O18 1 C16 CONECT N19 3 C14 C20 H19 CONECT C20 3 N19 C21 O24 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 H22 CONECT O23 1 C21 CONECT O24 1 C20 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H17 1 O17 CONECT H19 1 N19 CONECT H22 1 O22 END HET OPA 27 HETNAM OPA 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CA HETNAM 2 OPA RBOXYLIC ACID FORMUL OPA C10 H9 N1 O6 S1 RESIDUE OPB 44 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C13 N2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 H15 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 C10 O9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C11 C7 N1 CONECT C7 3 C8 C6 H7 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C4 H181 H182 CONECT N2 3 C12 C3 N1 CONECT C3 3 N2 C4 O3 CONECT C4 4 C18 C3 C5 H4 CONECT C5 3 C4 N1 O5 CONECT N1 3 C6 N2 C5 CONECT O3 1 C3 CONECT O5 1 C5 CONECT O9 2 C9 H9 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H4 1 C4 CONECT H9 1 O9 END HET OPB 44 HETSYN OPB OXYPHENBUTAZONE HETNAM OPB 4-BUTYL-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-DI HETNAM 2 OPB ONE FORMUL OPB C19 H20 N2 O3 RESIDUE OPC 142 CONECT CBF 4 CBE HBF1 HBF2 HBF3 CONECT CBE 4 CBF CBD HBE1 HBE2 CONECT CBD 4 CBE CBC HBD1 HBD2 CONECT CBC 4 CBD CBB HBC1 HBC2 CONECT CBB 4 CBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAZ HBA1 HBA2 CONECT CAZ 4 CBA CAY HAZ1 HAZ2 CONECT CAY 4 CAZ CAX HAY1 HAY2 CONECT CAX 4 CAY CAW HAX1 HAX2 CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAW CAU HAV CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU CAS HAT1 HAT2 CONECT CAS 4 CAT CAR HAS1 HAS2 CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAO HAP1 HAP2 CONECT CAO 3 CAP OAD OAN CONECT OAD 1 CAO CONECT OAN 2 CAO CAM CONECT CAM 4 OAN CAL CAC CBI CONECT CAL 4 CAM OAK HAL1 HAL2 CONECT OAK 2 CAL PAJ CONECT PAJ 4 OAK OBH OAB OAI CONECT OBH 2 PAJ HBH CONECT OAB 1 PAJ CONECT OAI 2 PAJ CAH CONECT CAH 4 OAI CAG HAH1 HAH2 CONECT CAG 4 CAH NAF HAG1 HAG2 CONECT NAF 4 CAG CAE CBG CAA CONECT CAE 4 NAF HAE1 HAE2 HAE3 CONECT CBG 4 NAF HBG1 HBG2 HBG3 CONECT CAA 4 NAF HAA1 HAA2 HAA3 CONECT CAC 4 CAM HAC1 HAC2 HAC3 CONECT CBI 4 CAM OBJ HBI1 HBI2 CONECT OBJ 2 CBI CBK CONECT CBK 3 OBJ OCC CBL CONECT OCC 1 CBK CONECT CBL 4 CBK CBM HBL1 HBL2 CONECT CBM 4 CBL CBN HBM1 HBM2 CONECT CBN 4 CBM CBO HBN1 HBN2 CONECT CBO 4 CBN CBP HBO1 HBO2 CONECT CBP 4 CBO CBQ HBP1 HBP2 CONECT CBQ 4 CBP CBR HBQ1 HBQ2 CONECT CBR 3 CBQ CBS HBR CONECT CBS 3 CBR CBT HBS CONECT CBT 4 CBS CBU HBT1 HBT2 CONECT CBU 4 CBT CBV HBU1 HBU2 CONECT CBV 4 CBU CBW HBV1 HBV2 CONECT CBW 4 CBV CBX HBW1 HBW2 CONECT CBX 4 CBW CBY HBX1 HBX2 CONECT CBY 4 CBX CBZ HBY1 HBY2 CONECT CBZ 4 CBY CCA HBZ1 HBZ2 CONECT CCA 4 CBZ CCB HCA1 HCA2 CONECT CCB 4 CCA HCB1 HCB2 HCB3 CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBF3 1 CBF CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HBH 1 OBH CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBG3 1 CBG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCB3 1 CCB END HET OPC 142 HETSYN OPC DIOLEOYL-PHOSPHATIDYLCHOLINE HETNAM OPC (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC- HETNAM 2 OPC 8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN HETNAM 3 OPC -1-AMINIUM 4-OXIDE FORMUL OPC C45 H87 N1 O8 P1 1+ RESIDUE OPD 49 CONECT C8 3 C7 C9 H81 CONECT C7 3 C8 C6 H71 CONECT C5 4 C1 C4 C6 H51 CONECT C1 3 C5 O6 C2 CONECT O6 1 C1 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 4 C5 C3 C11 H41 CONECT C11 4 C4 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 O20 O19 CONECT O20 2 C18 H201 CONECT O19 1 C18 CONECT C6 4 C7 C5 H61 H62 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H81 1 C8 CONECT H71 1 C7 CONECT H51 1 C5 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 O20 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET OPD 49 HETSYN OPD 9R,13R-OPDA HETNAM OPD 9R,13R-12-OXOPHYTODIENOIC ACID FORMUL OPD C18 H28 O3 RESIDUE OPE 16 CONECT CA 4 CB O4 HA1 HA2 CONECT CB 4 CA N HB1 HB2 CONECT O1 2 P HO1 CONECT O2 2 P HO2 CONECT O3 1 P CONECT O4 2 CA P CONECT N 3 CB HN1 HN2 CONECT P 4 O1 O2 O3 O4 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HN1 1 N CONECT HN2 1 N END HET OPE 16 HETSYN OPE COLAMINE PHOSPHORIC ACID HETNAM OPE PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER FORMUL OPE C2 H8 N1 O4 P1 RESIDUE OPG 24 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O8 C7 C6 CONECT O8 2 C5 C6 CONECT C7 4 C5 O7 H71 H72 CONECT C6 4 C1 C5 O8 H6 CONECT O7 2 C7 HO7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT HO7 1 O7 END HET OPG 24 HETNAM OPG OXIRANPSEUDOGLUCOSE FORMUL OPG C7 H12 O5 RESIDUE OPH 25 CONECT CA 4 CB C OP HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 CA OS O CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 CA HO CONECT OS 2 C CS CONECT O 1 C CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS CONECT HO 1 OP END HET OPH 25 HETNAM OPH 2-HYDROXY-3-PHENYL-PROPIONIC ACID METHYL ESTER FORMUL OPH C10 H12 O3 RESIDUE OPI 54 CONECT OP1 2 CP2 HP1 CONECT CP2 4 OP1 CP3 HP21 HP22 CONECT CP3 4 CP2 NP4 HP31 HP32 CONECT NP4 3 CP3 CP5 HP4 CONECT CP5 3 NP4 OP5 CP6 CONECT OP5 1 CP5 CONECT CP6 4 CP5 CP7 HP61 HP62 CONECT CP7 4 CP6 NP8 HP71 HP72 CONECT NP8 3 CP7 CP9 HP8 CONECT CP9 3 NP8 OP9 CPA CONECT OP9 1 CP9 CONECT CPA 4 CP9 OPA CPB HPA CONECT OPA 2 CPA HPA0 CONECT CPB 4 CPA CPD CPE CPC CONECT CPD 4 CPB HPD1 HPD2 HPD3 CONECT CPE 4 CPB HPE1 HPE2 HPE3 CONECT CPC 4 CPB OA6 HPC1 HPC2 CONECT OA6 2 CPC CT1 CONECT CT1 3 OA6 OT1 CT2 CONECT OT1 1 CT1 CONECT CT2 4 CT1 CT3 CT4 CT5 CONECT CT3 4 CT2 HT31 HT32 HT33 CONECT CT4 4 CT2 HT41 HT42 HT43 CONECT CT5 4 CT2 HT51 HT52 HT53 CONECT HP1 1 OP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP4 1 NP4 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP8 1 NP8 CONECT HPA 1 CPA CONECT HPA0 1 OPA CONECT HPD1 1 CPD CONECT HPD2 1 CPD CONECT HPD3 1 CPD CONECT HPE1 1 CPE CONECT HPE2 1 CPE CONECT HPE3 1 CPE CONECT HPC1 1 CPC CONECT HPC2 1 CPC CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HT33 1 CT3 CONECT HT41 1 CT4 CONECT HT42 1 CT4 CONECT HT43 1 CT4 CONECT HT51 1 CT5 CONECT HT52 1 CT5 CONECT HT53 1 CT5 END HET OPI 54 HETNAM OPI PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID FORMUL OPI C16 H30 N2 O6 RESIDUE OPL 19 CONECT C1 4 O1 C2 O2 H9 CONECT O1 2 C1 H8 CONECT C2 4 C1 C3 C5 H2 CONECT O2 2 C1 H10 CONECT C3 4 C2 C4 O4 H3 CONECT O3 1 C4 CONECT C4 3 C3 O3 H4 CONECT O4 2 C3 HO4 CONECT C5 4 C2 H5 H5A H5B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H8 1 O1 CONECT H9 1 C1 CONECT H10 1 O2 END HET OPL 19 HETNAM OPL (2R,3R)-2,4,4-trihydroxy-3-methylbutanal FORMUL OPL C5 H10 O4 RESIDUE OPM 39 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT C1' 4 C2' O1 H1'1 H1'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C2 4 O2 C3 C1 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O1 2 C1' C1 CONECT C1 4 C2 O5 O1 H1 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 END HET OPM 39 HETNAM OPM O1-PENTYL-MANNOSE FORMUL OPM C11 H22 O6 RESIDUE OPN 39 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C2' N4' H3'1 H3'2 CONECT N4' 3 C3' C5' C7' CONECT C5' 4 N4' C' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT C7' 3 N4' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' C1 H8'1 H8'2 CONECT C1 3 C8' C6 C2 CONECT C6 3 C1 C5 H6 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N10 CONECT C5 3 C6 C4 C7 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C4 C9 CONECT OXT 2 C' HXT CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HXT 1 OXT END HET OPN 39 HETNAM OPN {(2-AMINO-ETHYL)-[2-(2-OXO-1,2-DIHYDRO-[1,8]NAPHTHYRIDI HETNAM 2 OPN N-3-YL)-ACETYL]-AMINO}-ACETIC ACID FORMUL OPN C14 H17 N4 O4 1+ RESIDUE OPP 25 CONECT N 3 C1 C4 C5 CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N C3 O4 CONECT O4 1 C4 CONECT C5 4 N O H51 H52 CONECT O 2 C5 C5' CONECT C5' 4 O N' H5'1 H5'2 CONECT N' 3 C5' C1' C4' CONECT C1' 3 N' O1' C2' CONECT O1' 1 C1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 N' C3' O4' CONECT O4' 1 C4' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2' 1 C2' CONECT H3' 1 C3' END HET OPP 25 HETNAM OPP 1-[PYRROL-1-YL-2,5-DIONE-METHOXYMETHYL]-PYRROLE-2,5-DIO HETNAM 2 OPP NE FORMUL OPP C10 H8 N2 O5 RESIDUE OPQ 82 CONECT C1 4 C2 H40 H41 H42 CONECT C2 4 C1 C3 H43 H44 CONECT C3 4 C2 C4 H45 H46 CONECT C4 4 C3 N5 H47 H48 CONECT N5 3 C4 C6 H49 CONECT C6 3 N5 O7 C8 CONECT O7 1 C6 CONECT C8 4 C6 C9 H50 H51 CONECT C9 4 C8 O11 C12 H10 CONECT O11 2 C9 H52 CONECT C12 4 C9 C14 N17 H13 CONECT C14 4 C12 C1A H53 H54 CONECT C1A 4 C14 C15 C16 H55 CONECT C15 4 C1A H56 H57 H58 CONECT C16 4 C1A H59 H60 H61 CONECT N17 3 C12 C18 H62 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 N22 C36 H21 CONECT N22 3 C20 C23 H63 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C26 H64 H65 CONECT C26 3 C25 C27 C35 CONECT C27 3 C26 C28 H66 CONECT C28 3 C27 C29 H67 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H68 CONECT C31 3 C30 C32 H69 CONECT C32 3 C31 C33 H70 CONECT C33 3 C32 C34 H71 CONECT C34 3 C29 C33 C35 CONECT C35 3 C26 C34 H72 CONECT C36 4 C20 C37 C38 H73 CONECT C37 4 C36 H74 H75 H76 CONECT C38 4 C36 C39 H77 H78 CONECT C39 4 C38 H79 H80 H81 CONECT H40 1 C1 CONECT H41 1 C1 CONECT H42 1 C1 CONECT H43 1 C2 CONECT H44 1 C2 CONECT H45 1 C3 CONECT H46 1 C3 CONECT H47 1 C4 CONECT H48 1 C4 CONECT H49 1 N5 CONECT H50 1 C8 CONECT H51 1 C8 CONECT H10 1 C9 CONECT H52 1 O11 CONECT H13 1 C12 CONECT H53 1 C14 CONECT H54 1 C14 CONECT H55 1 C1A CONECT H56 1 C15 CONECT H57 1 C15 CONECT H58 1 C15 CONECT H59 1 C16 CONECT H60 1 C16 CONECT H61 1 C16 CONECT H62 1 N17 CONECT H21 1 C20 CONECT H63 1 N22 CONECT H64 1 C25 CONECT H65 1 C25 CONECT H66 1 C27 CONECT H67 1 C28 CONECT H68 1 C30 CONECT H69 1 C31 CONECT H70 1 C32 CONECT H71 1 C33 CONECT H72 1 C35 CONECT H73 1 C36 CONECT H74 1 C37 CONECT H75 1 C37 CONECT H76 1 C37 CONECT H77 1 C38 CONECT H78 1 C38 CONECT H79 1 C39 CONECT H80 1 C39 CONECT H81 1 C39 END HET OPQ 82 HETNAM OPQ ((3S,4S)-4-((2S,3S)-2-(2-(NAPTHALEN-6-YL)ACETAMIDO)-3-M HETNAM 2 OPQ ETHYLPENTANAMIDO)-N-BUTYL-3-HYDROXY-6-METHYLHEPTANAMIDE HETNAM 3 OPQ ) FORMUL OPQ C30 H45 N3 O4 RESIDUE OPR 34 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA O C1 CONECT O 1 C CONECT C1 4 C C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 O31 CONECT O3 1 C3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT O31 2 C3 H18 CONECT H18 1 O31 END HET OPR 34 HETNAM OPR (5S)-5-amino-8-carbamimidamido-4-oxooctanoic acid FORMUL OPR C9 H18 N4 O3 RESIDUE OPS 19 CONECT CL 3 OM CN HL CONECT OM 1 CL CONECT CN 4 CL CO HN1 HN2 CONECT CO 4 CN SR HO1 HO2 CONECT SR 2 CO CS CONECT CS 3 SR OT CU CONECT OT 1 CS CONECT CU 4 CS CV HU1 HU2 CONECT CV 4 CU SW HV1 HV2 CONECT SW 1 CV CONECT HL 1 CL CONECT HN1 1 CN CONECT HN2 1 CN CONECT HO1 1 CO CONECT HO2 1 CO CONECT HU1 1 CU CONECT HU2 1 CU CONECT HV1 1 CV CONECT HV2 1 CV END HET OPS 19 HETSYN OPS 2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE HETNAM OPS 3-OXO-3-[(3-OXOPROPYL)SULFANYL]PROPANE-1-THIOLATE FORMUL OPS C6 H9 O2 S2 1- RESIDUE OPT 115 CONECT C1 4 C2 C7 H1 H1A CONECT C2 3 C1 O3 N16 CONECT C7 3 C1 C8 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 H9 CONECT C10 3 C13 C15 H10 CONECT C11 3 C12 C13 H11 CONECT C12 3 C11 C14 C4 CONECT C13 3 C10 C11 H13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C20 4 C17 SG2 H20 H20A CONECT C22 4 SG2 C23 H22 H22A CONECT C24 3 C23 C26 H24 CONECT C27 3 C25 C28 H27 CONECT N29 3 C30 C18 HN29 CONECT C30 4 N29 C31 C38 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT C35 4 N34 N36 N37 H541 CONECT O3 1 C2 CONECT C4 3 C9 C12 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT N16 3 C2 C17 HN16 CONECT C17 4 C20 N16 C18 H17 CONECT C18 3 N29 C17 O19 CONECT O19 1 C18 CONECT SG2 2 C20 C22 CONECT C23 3 C22 C24 C25 CONECT C25 3 C27 C23 H25 CONECT C26 3 C24 C28 H26 CONECT C28 3 C27 C26 H28 CONECT N34 3 C33 C35 HN34 CONECT N36 3 C35 HN36 HN3A CONECT N37 3 C35 HN37 H551 CONECT C38 3 C30 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 HN40 CONECT C41 4 N40 C42 C44 H41 CONECT C42 3 C41 O43 N60 CONECT O43 1 C42 CONECT C44 4 C41 C45 H44 H44A CONECT C45 3 C44 C46 C47 CONECT C46 3 C45 C48 H46 CONECT C47 3 C45 C49 H47 CONECT C48 3 C46 C50 H48 CONECT C49 3 C47 C50 H49 CONECT C50 3 C48 C49 O51 CONECT O51 2 C50 HO51 CONECT C52 3 C53 C57 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C52 C56 H57 CONECT C58 4 C52 C59 H58 H58A CONECT C59 4 C58 N60 H59 H59A CONECT N60 3 C42 C59 HN60 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT HN34 1 N34 CONECT HN36 1 N36 CONECT HN3A 1 N36 CONECT HN37 1 N37 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT HO51 1 O51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT HN60 1 N60 CONECT H541 1 C35 CONECT H551 1 N37 END HET OPT 115 HETNAM OPT S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diam HETNAM 2 OPT inomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide FORMUL OPT C47 H55 N7 O5 S1 RESIDUE OPY 32 CONECT C 3 O CA NAM CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAD HB HBA CONECT NAA 3 CAD HNAA HNAB CONECT CAD 4 CB NAA HAD HADA CONECT CAE 4 CAF CAG HAE HAEA CONECT CAF 4 CAE CAI HAF HAFA CONECT CAG 4 CAE CAJ HAG HAGA CONECT CAI 4 CAF NAM HAI HAIA CONECT CAJ 4 CAG NAM HAJ HAJA CONECT NAM 3 C CAI CAJ CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET OPY 32 HETSYN OPY GSK237826A HETNAM OPY (3S)-4-oxo-4-piperidin-1-ylbutane-1,3-diamine FORMUL OPY C9 H19 N3 O1 RESIDUE OQB 59 CONECT O37 2 C9 H37 CONECT C9 3 O37 O33 C10 CONECT O33 1 C9 CONECT C10 4 C9 C27 H101 H102 CONECT C27 4 C10 C28 N3 H27 CONECT C28 3 C27 O35 H28 CONECT O35 1 C28 CONECT N3 3 C27 C16 HN3 CONECT C16 3 N3 O34 C21 CONECT O34 1 C16 CONECT C21 3 C16 C12 C23 CONECT C12 3 C21 N1 H12 CONECT N1 2 C12 C14 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C14 H24 CONECT C14 3 N1 C24 C19 CONECT C19 4 C14 N6 H191 H192 CONECT N6 3 C19 C15 HN6 CONECT C15 3 N6 O36 C20 CONECT O36 1 C15 CONECT C20 3 C15 C22 C26 CONECT C22 3 C20 C8 H22 CONECT C26 3 C20 C25 H26 CONECT C25 3 C26 C11 H25 CONECT C11 3 C25 C8 N2 CONECT C8 3 C22 C11 H8 CONECT N2 3 C11 C13 HN2 CONECT C13 3 N2 C29 N5 CONECT C29 3 C13 N4 H29 CONECT N4 2 C29 C31 CONECT N5 2 C13 C32 CONECT C32 3 N5 C31 C17 CONECT C31 3 N4 C32 C7 CONECT C17 3 C32 C30 H17 CONECT C30 3 C17 C18 H30 CONECT C18 3 C30 C7 H18 CONECT C7 3 C31 C18 H7 CONECT H37 1 O37 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN6 1 N6 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT H29 1 C29 CONECT H17 1 C17 CONECT H30 1 C30 CONECT H18 1 C18 CONECT H7 1 C7 END HET OQB 59 HETNAM OQB 4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-ME HETNAM 2 OQB THYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID FORMUL OQB C26 H22 N6 O5 RESIDUE OR5 27 CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT O1' 2 C1' HO'1 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO'4 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HO'1 1 O1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT HO'4 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET OR5 27 HETNAM OR5 OPEN FORM OF RIBOFURANOSE-5'-PHOSPHATE FORMUL OR5 C5 H13 O8 P1 RESIDUE OR8 45 CONECT CL 1 C18 CONECT C18 3 CL N19 C15 CONECT N19 3 C18 C26 N20 CONECT C26 4 N19 H261 H262 H263 CONECT N20 2 N19 C21 CONECT C21 3 N20 C24 C15 CONECT C24 4 C21 H241 H242 H243 CONECT C15 3 C18 C21 S14 CONECT S14 4 C15 O16 O17 N13 CONECT O16 1 S14 CONECT O17 1 S14 CONECT N13 3 S14 C12 H13 CONECT C12 4 N13 C5 H121 H122 CONECT C5 3 C12 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C11 C8 CONECT C11 3 C7 C22 O10 CONECT C22 4 C11 H221 H222 H223 CONECT O10 2 C11 N9 CONECT N9 2 O10 C8 CONECT C8 3 C7 N9 C23 CONECT C23 4 C8 H231 H232 H233 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H13 1 N13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET OR8 45 HETNAM OR8 2-CHLORO-N-[[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]METHYL HETNAM 2 OR8 ]-1,4-DIMETHYL-1H-PYRAZOLE-4-SULFONAMIDE FORMUL OR8 C17 H19 Cl1 N4 O3 S1 RESIDUE ORA 39 CONECT C1 3 C2 C3 H1 CONECT N1 2 N2 C12 CONECT O1 2 S1 H11 CONECT S1 4 O1 O3 O4 C15 CONECT C2 3 C1 C5 H2 CONECT N2 2 N1 C13 CONECT O2 2 S2 H12 CONECT S2 4 O2 O5 O6 C16 CONECT C3 3 C1 C6 H3 CONECT O3 1 S1 CONECT C4 3 C7 C10 H4 CONECT O4 1 S1 CONECT C5 3 C2 C12 H5 CONECT O5 1 S2 CONECT C6 3 C3 C12 H6 CONECT O6 1 S2 CONECT C7 3 C4 C14 H7 CONECT O7 2 C14 HO7 CONECT C8 3 C10 C15 H8 CONECT C9 3 C15 C16 H9 CONECT C10 3 C4 C8 C11 CONECT C11 3 C10 C13 C16 CONECT C12 3 N1 C5 C6 CONECT C13 3 N2 C11 C14 CONECT C14 3 C7 O7 C13 CONECT C15 3 S1 C8 C9 CONECT C16 3 S2 C9 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 O1 CONECT H12 1 O2 END HET ORA 39 HETSYN ORA Orange G HETNAM ORA 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfo HETNAM 2 ORA nic acid FORMUL ORA C16 H12 N2 O7 S2 RESIDUE ORB 44 CONECT F2 1 C2 CONECT C2 3 F2 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 CL2 N6 CONECT CL2 1 C5 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 H1 CONECT C7 3 C4 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 C13 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT C13 4 C10 C25 N14 H13 CONECT C25 4 C13 H251 H252 H253 CONECT N14 3 C13 S15 H14 CONECT S15 4 N14 O16 O17 C18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 S15 C22 C19 CONECT C22 3 C18 C24 O21 CONECT C24 4 C22 H241 H242 H243 CONECT O21 2 C22 N20 CONECT N20 2 O21 C19 CONECT C19 3 C18 N20 C23 CONECT C23 4 C19 H231 H232 H233 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H14 1 N14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET ORB 44 HETNAM ORB N-{(1R)-1-[4-(2-CHLORO-5-FLUOROPYRIDIN-3-YL)PHENYL]ETHY HETNAM 2 ORB L}-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDE FORMUL ORB C18 H17 Cl1 F1 N3 O3 S1 RESIDUE ORC 47 CONECT O13 1 S10 CONECT S10 4 O13 O11 C12 N8 CONECT O11 1 S10 CONECT C12 3 S10 C17 C14 CONECT C17 3 C12 C19 N16 CONECT C19 4 C17 H191 H192 H193 CONECT N16 2 C17 O15 CONECT O15 2 N16 C14 CONECT C14 3 C12 O15 C18 CONECT C18 4 C14 H181 H182 H183 CONECT N8 3 S10 C7 H8 CONECT C7 4 N8 C9 C5 H7 CONECT C9 4 C7 H91C H92C H93C CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C20 CONECT C20 3 C2 C24 C21 CONECT C24 3 C20 C26 O23 CONECT C26 4 C24 H261 H262 H263 CONECT O23 2 C24 N22 CONECT N22 2 O23 C21 CONECT C21 3 C20 N22 C25 CONECT C25 4 C21 H251 H252 H253 CONECT H8 1 N8 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H7 1 C7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET ORC 47 HETNAM ORC (R)-N-[1-[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]ETHYL]-3, HETNAM 2 ORC 5-DIMETHYLISOXAZOLE-4-SULFONAMIDE FORMUL ORC C18 H21 N3 O4 S1 RESIDUE ORD 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD HE1 HE2 CONECT O 1 C CONECT OXT 2 C HXT CONECT C 3 CA O OXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 NE CONECT HE2 1 NE CONECT HXT 1 OXT END HET ORD 21 HETNAM ORD D-ORNITHINE FORMUL ORD C5 H12 N2 O2 RESIDUE ORE 40 CONECT O7 2 C21 HO7 CONECT C21 3 O7 O6 C17 CONECT O6 1 C21 CONECT C17 3 C21 C18 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C14 CONECT C20 3 C19 O5 O4 CONECT O5 1 C20 CONECT O4 2 C20 HO4 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C19 C15 C10 CONECT C10 3 C14 C9 C11 CONECT C9 3 C10 C8 C4 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 F2 C6 CONECT F2 1 C7 CONECT C6 3 C7 O3 C5 CONECT O3 1 C6 CONECT C4 3 C9 C5 O2 CONECT C5 3 C6 C4 H5 CONECT C11 3 C10 C12 C3 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F1 C1 CONECT F1 1 C13 CONECT C3 3 C11 O2 C2 CONECT O2 2 C4 C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C13 C2 O1 CONECT O1 2 C1 HO1 CONECT HO7 1 O7 CONECT H18 1 C18 CONECT HO4 1 O4 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H2 1 C2 CONECT HO1 1 O1 END HET ORE 40 HETSYN ORE OREGON GREEN 488 CARBOXYLATE HETNAM ORE 4-(2,7-DIFLUORO-6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)ISOPHTH HETNAM 2 ORE ALIC ACID FORMUL ORE C21 H10 F2 O7 RESIDUE ORG 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N8 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 C9 CONECT N7 3 C2 C16 HN7 CONECT N8 3 C4 C10 C14 CONECT C9 2 C6 N15 CONECT C10 4 N8 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 N8 C13 H14 H14A CONECT N15 1 C9 CONECT C16 4 N7 C17 C21 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C16 C20 H21 H21A CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 END HET ORG 42 HETNAM ORG 4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-c HETNAM 2 ORG arbonitrile FORMUL ORG C14 H21 N7 RESIDUE ORH 49 CONECT C1 4 N1 C2 H1 H1A CONECT F1 1 C13 CONECT N1 3 C1 C15 C18 CONECT O1 1 C5 CONECT C2 4 C1 C3 H2 H2A CONECT F2 1 C13 CONECT N2 3 C3 C4 C5 CONECT O2 1 C4 CONECT C3 4 C2 N2 H3 H3A CONECT F3 1 C13 CONECT N3 3 C4 N4 C9 CONECT C4 3 N2 O2 N3 CONECT N4 2 N3 C6 CONECT C5 3 O1 N2 C6 CONECT C6 3 N4 C5 C14 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C10 C13 CONECT C9 3 N3 C7 C11 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C12 H11 CONECT C12 3 C10 C11 H12 CONECT C13 4 F1 F2 F3 C8 CONECT C14 2 C6 N15 CONECT C15 4 N1 C17 H15 H15A CONECT N15 1 C14 CONECT C17 4 C15 C19 H17 H17A CONECT C18 4 N1 C20 H18 H18A CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C18 C19 H20 H20A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 END HET ORH 49 HETNAM ORH 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromet HETNAM 2 ORH hyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboni HETNAM 3 ORH trile FORMUL ORH C19 H20 F3 N5 O2 RESIDUE ORI 35 CONECT OB4 1 SB CONECT SB 4 OB4 OB2 OB3 CB4 CONECT OB2 1 SB CONECT OB3 2 SB H12 CONECT CB4 3 SB CB5 CB3 CONECT CB5 3 CB4 CB6 H1 CONECT CB6 3 CB5 CB1 H2 CONECT CB3 3 CB4 CB2 H3 CONECT CB2 3 CB3 CB1 H4 CONECT CB1 3 CB6 CB2 N2 CONECT N2 2 CB1 N1 CONECT N1 2 N2 C1 CONECT C1 3 N1 C2 C10 CONECT C2 3 C1 C3 H5 CONECT C3 3 C2 C4 H6 CONECT C4 3 C3 OA1 C5 CONECT OA1 2 C4 H7 CONECT C5 3 C4 C10 C6 CONECT C10 3 C1 C5 C9 CONECT C6 3 C5 C7 H8 CONECT C7 3 C6 C8 H9 CONECT C8 3 C7 C9 H10 CONECT C9 3 C10 C8 H11 CONECT H1 1 CB5 CONECT H2 1 CB6 CONECT H3 1 CB3 CONECT H4 1 CB2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 OA1 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 OB3 END HET ORI 35 HETSYN ORI Orange I HETNAM ORI 4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfon HETNAM 2 ORI ic acid FORMUL ORI C16 H12 N2 O4 S1 RESIDUE ORN 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD HE1 HE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 NE CONECT HE2 1 NE CONECT HXT 1 OXT END HET ORN 21 HETNAM ORN L-ornithine FORMUL ORN C5 H12 N2 O2 RESIDUE ORO 15 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO7 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT HO7 1 O72 END HET ORO 15 HETNAM ORO OROTIC ACID FORMUL ORO C5 H4 N2 O4 RESIDUE ORP 24 CONECT C1 4 O1 C2 O4 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET ORP 24 HETNAM ORP 2-DEOXY-5-PHOSPHONO-RIBOSE FORMUL ORP C5 H11 O7 P1 RESIDUE ORQ 26 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD C1 HE CONECT O1 1 C1 CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 3 NE O1 C2 CONECT C2 4 C1 H21 H22 H23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HXT 1 OXT END HET ORQ 26 HETNAM ORQ N~5~-ACETYL-L-ORNITHINE FORMUL ORQ C7 H14 N2 O3 RESIDUE ORX 46 CONECT OA 2 CA HOA CONECT CA 3 OA OXT CAA CONECT OXT 1 CA CONECT CAA 4 CA NA CBA HAA CONECT NA 3 CAA C4A HNA CONECT C4A 4 NA C4 H4A1 H4A2 CONECT C4 3 C4A C5 C3 CONECT C5 3 C4 C6 C5A CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 C2A CONECT C3 3 C4 C2 O3 CONECT O3 2 C3 HO3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 4 CBA CDA HGA1 HGA2 CONECT CDA 4 CGA NE HDA1 HDA2 CONECT NE 3 CDA HNE1 HNE2 CONECT HOA 1 OA CONECT HAA 1 CAA CONECT HNA 1 NA CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HGA1 1 CGA CONECT HGA2 1 CGA CONECT HDA1 1 CDA CONECT HDA2 1 CDA CONECT HNE1 1 NE CONECT HNE2 1 NE END HET ORX 46 HETNAM ORX N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRID HETNAM 2 ORX IN-4-YL}METHYL)-D-ORNITHINE FORMUL ORX C13 H22 N3 O7 P1 RESIDUE OS 1 END HET OS 1 HETNAM OS OSMIUM ION FORMUL OS Os1 3+ RESIDUE OS1 51 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 HN5 CONECT C6 3 C1 N5 O7 CONECT O7 1 C6 CONECT C8 3 C2 C9 C23 CONECT C9 3 C8 C10 N19 CONECT C10 3 C9 C11 N14 CONECT C11 3 C1 C10 C12 CONECT C12 3 C11 C13 C35 CONECT C13 3 C12 N14 C32 CONECT N14 3 C10 C13 RU15 CONECT CL16 1 RU15 CONECT C17 2 RU15 O18 CONECT O18 1 C17 CONECT N19 3 C9 RU15 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C20 N22 C23 CONECT N22 3 C21 HN22 HN2A CONECT C23 3 C8 C21 H23 CONECT N24 3 RU15 C25 HN24 CONECT C25 4 N24 C26 H25 H25A CONECT C26 3 C25 N27 C31 CONECT N27 3 RU15 C26 C28 CONECT C28 3 N27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 3 C13 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C12 C34 H35 CONECT HN5 1 N5 CONECT H20 1 C20 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H23 1 C23 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET OS1 51 HETNAM OS1 Ruthenium octasporine FORMUL OS1 C24 H16 Cl1 N6 O3 Ru1 RESIDUE OS4 1 END HET OS4 1 HETNAM OS4 OSMIUM 4+ ION FORMUL OS4 Os1 4+ RESIDUE OSA 48 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD CAK CONECT CAD 3 CAC CAE CAH CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE NAG CONECT NAG 3 CAF HNAG HNAA CONECT CAH 3 CAD CAI HAH CONECT CAI 3 CAH CAJ SBD CONECT CAJ 3 CAI CAK NAM CONECT CAK 3 CAC CAJ OAL CONECT OAL 2 CAK HOAL CONECT NAM 2 CAJ NAN CONECT NAN 2 NAM CAO CONECT CAO 3 NAN CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS CAX CONECT CAS 3 CAR CAT CAU CONECT CAT 3 CAO CAS HAT CONECT CAU 3 CAS CAV HAU CONECT CAV 3 CAU CAW SAZ CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAR CAW OAY CONECT OAY 2 CAX HOAY CONECT SAZ 4 CAV OBA OBB OBC CONECT OBA 2 SAZ HOBA CONECT OBB 1 SAZ CONECT OBC 1 SAZ CONECT SBD 4 CAI OBE OBF OBG CONECT OBE 1 SBD CONECT OBF 2 SBD HOBF CONECT OBG 1 SBD CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HNAG 1 NAG CONECT HNAA 1 NAG CONECT HAH 1 CAH CONECT HOAL 1 OAL CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAW 1 CAW CONECT HOAY 1 OAY CONECT HOBA 1 OBA CONECT HOBF 1 OBF END HET OSA 48 HETNAM OSA 7-amino-4-hydroxy-3-[(E)-(5-hydroxy-7-sulfonaphthalen-2 HETNAM 2 OSA -yl)diazenyl]naphthalene-2-sulfonic acid FORMUL OSA C20 H15 N3 O8 S2 RESIDUE OSB 26 CONECT O1 2 C7 HO1 CONECT O2 1 C7 CONECT C7 3 O1 O2 C2 CONECT C6 3 C5 C1 H61 CONECT C5 3 C6 C4 H51 CONECT C4 3 C5 C3 H41 CONECT C3 3 C4 C2 H31 CONECT C2 3 C7 C3 C1 CONECT C1 3 C6 C2 C8 CONECT C8 3 C1 C9 O3 CONECT C9 4 C8 C10 H91 H92 CONECT O3 1 C8 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O4 O5 CONECT O4 1 C11 CONECT O5 2 C11 HO5 CONECT HO1 1 O1 CONECT H61 1 C6 CONECT H51 1 C5 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO5 1 O5 END HET OSB 26 HETSYN OSB O-SUCCINYLBENZOATE HETNAM OSB 2-SUCCINYLBENZOATE FORMUL OSB C11 H10 O5 RESIDUE OSC 89 CONECT N1 3 C2 C3 C4 CONECT C2 4 N1 C5 C6 H2 CONECT C3 4 N1 C7 C8 H3 CONECT C4 3 N1 C9 O10 CONECT C5 4 C2 C7 C11 H5 CONECT C6 4 C2 C12 H61 H62 CONECT C7 4 C3 C5 H71 H72 CONECT C8 3 C3 N13 O14 CONECT C9 4 C4 C15 N16 H9 CONECT O10 1 C4 CONECT C11 4 C5 C17 H111 H112 CONECT C12 4 C6 C17 O18 H12 CONECT N13 3 C8 C19 H13 CONECT O14 1 C8 CONECT C15 4 C9 C20 H151 H152 CONECT N16 3 C9 C21 H16 CONECT C17 4 C11 C12 H171 H172 CONECT O18 2 C12 H18 CONECT C19 4 N13 C22 H191 H192 CONECT C20 3 C15 C23 C24 CONECT C21 3 N16 C25 O26 CONECT C22 4 C19 C27 H221 H222 CONECT C23 3 C20 C28 H23 CONECT C24 3 C20 C29 H24 CONECT C25 4 C21 C30 O31 H25 CONECT O26 1 C21 CONECT C27 3 C22 C32 C33 CONECT C28 3 C23 C34 H28 CONECT C29 3 C24 C34 H29 CONECT C30 4 C25 C35 H301 H302 CONECT O31 2 C25 H31 CONECT C32 4 C27 N36 H321 H322 CONECT C33 3 C27 C37 H33 CONECT C34 3 C28 C29 H34 CONECT C35 3 C30 C38 C39 CONECT N36 3 C32 C37 C40 CONECT C37 4 C33 N36 H371 H372 CONECT C38 3 C35 C41 H38 CONECT C39 3 C35 C42 H39 CONECT C40 3 N36 N43 N44 CONECT C41 3 C38 C45 H41 CONECT C42 3 C39 C45 H42 CONECT N43 2 C40 H43 CONECT N44 3 C40 H441 H442 CONECT C45 3 C41 C42 H45 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 O18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 N43 CONECT H441 1 N44 CONECT H442 1 N44 CONECT H45 1 C45 END HET OSC 89 HETSYN OSC OSCILLARIN, (2R,3AS,6R,7AS)-6-HYDROXY-1-{(2R)-2-[(2R)-2 HETSYN 2 OSC -HYDROXY-3-PHENYL-PROPIONYLAMINO]-3-PHENYL-PROPIONYL}-O HETSYN 3 OSC CTAHYDORO-INDOLE-2-CARBOXYLIC ACID [2-(1-CARBAMIMIDOYL- HETSYN 4 OSC 2,5-DIHYDRO-1H-PYRROL-3-YL)-ETHYL]-AMIDE HETNAM OSC (2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO)METHYL]-2,5-DIHYDR HETNAM 2 OSC O-1H-PYRROL-3-YL}ETHYL)-6-HYDROXY-1-{N-[(2S)-2-HYDROXY- HETNAM 3 OSC 3-PHENYLPROPANOYL]PHENYLALANYL}OCTAHYDRO-1H-INDOLE-2-CA HETNAM 4 OSC RBOXAMIDE FORMUL OSC C34 H44 N6 O5 RESIDUE OSE 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB S CONECT C 3 CA O OXT CONECT O 1 C CONECT S 4 OG O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S H3S CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H3S 1 O3S CONECT HXT 1 OXT END HET OSE 18 HETNAM OSE O-SULFO-L-SERINE FORMUL OSE C3 H7 N1 O6 S1 RESIDUE OSF 30 CONECT S 4 O1 O2 O3 O4 CONECT O1 2 S C1 CONECT O2 1 S CONECT O3 1 S CONECT O4 1 S CONECT C1 4 O1 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET OSF 30 HETNAM OSF octyl sulfate FORMUL OSF C8 H17 O4 S1 1- RESIDUE OSL 17 CONECT C24 3 C25 O66 O7 CONECT C25 4 C24 C26 O67 H25 CONECT C26 4 C25 O68 H26 H26A CONECT O66 1 C24 CONECT O67 2 C25 HO67 CONECT O68 2 C26 S69 CONECT S69 4 O68 O70 O71 O72 CONECT O70 1 S69 CONECT O71 1 S69 CONECT O72 2 S69 H5 CONECT O7 2 C24 H6 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO67 1 O67 CONECT H5 1 O72 CONECT H6 1 O7 END HET OSL 17 HETNAM OSL (2R)-2-hydroxy-3-(sulfooxy)propanoic acid FORMUL OSL C3 H6 O7 S1 RESIDUE OSM 9 CONECT O 1 S CONECT S 3 O C HS CONECT C 4 S N H1 H2 CONECT N 3 C HN1 HN2 CONECT HS 1 S CONECT H1 1 C CONECT H2 1 C CONECT HN1 1 N CONECT HN2 1 N END HET OSM 9 HETNAM OSM 1-(OXIDOSULFANYL)METHANAMINE FORMUL OSM C1 H5 N1 O1 S1 RESIDUE OSP 32 CONECT O3 1 S2 CONECT S2 4 O3 O4 C7 N2 CONECT O4 1 S2 CONECT C7 4 S2 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N2 H101 H102 CONECT N2 3 S2 C10 C4 CONECT C4 3 N2 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 S1 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET OSP 32 HETSYN OSP 4-(1,1-DIOXIDO-1,2-THIAZINAN-2-YL)BENZENESULFONAMIDE HETNAM OSP SULTHIAME FORMUL OSP C10 H14 N2 O4 S2 RESIDUE OSS 41 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 S12 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S9 H81 H82 CONECT S9 2 C8 C10 CONECT C10 4 S9 N11 H101 H102 CONECT N11 3 C10 HN11 HN12 CONECT S12 2 C6 S13 CONECT S13 2 S12 C14 CONECT C14 4 S13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 HO6 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN11 1 N11 CONECT HN12 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO6 1 O16 END HET OSS 41 HETNAM OSS 6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID FORMUL OSS C11 H23 N1 O3 S3 RESIDUE OST 40 CONECT C5 4 O1 H51 H52 H53 CONECT O1 2 C5 C1 CONECT C1 3 O1 O3 C2 CONECT O3 1 C1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 O2 H3 CONECT O2 2 C3 C4 CONECT C4 4 O2 H41 H42 H43 CONECT C6 3 C2 C11 C7 CONECT C11 3 C6 C10 H11 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET OST 40 HETNAM OST METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}AC HETNAM 2 OST RYLATE FORMUL OST C19 H18 O3 RESIDUE OSU 68 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C2' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT C2' 4 O1 C1' C3' O2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O2' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' H1' CONECT O2' 2 C2' C5' CONECT O3' 2 C3' H6 CONECT O4' 2 C4' H7 CONECT O6' 2 C6' C1N CONECT C1N 3 O6' C2N O1N CONECT C2N 4 C1N C3N H2N1 H2N2 CONECT C3N 4 C2N C4N H3N1 H3N2 CONECT C4N 4 C3N C5N H4N1 H4N2 CONECT C5N 4 C4N C6N H5N1 H5N2 CONECT C6N 4 C5N C7N H6N1 H6N2 CONECT C7N 4 C6N C8N H7N1 H7N2 CONECT C8N 4 C7N H8N1 H8N2 H8N3 CONECT O1N 1 C1N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H1' 1 O1' CONECT H6 1 O3' CONECT H7 1 O4' CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H3N1 1 C3N CONECT H3N2 1 C3N CONECT H4N1 1 C4N CONECT H4N2 1 C4N CONECT H5N1 1 C5N CONECT H5N2 1 C5N CONECT H6N1 1 C6N CONECT H6N2 1 C6N CONECT H7N1 1 C7N CONECT H7N2 1 C7N CONECT H8N1 1 C8N CONECT H8N2 1 C8N CONECT H8N3 1 C8N END HET OSU 68 HETSYN OSU N-OCTANOYL-B-D-FRUCTOFURANOSYL-A-D-GLUCOPYRANOSIDE, SUC HETSYN 2 OSU ROSE MONOCAPROYLATE HETNAM OSU N-OCTANOYLSUCROSE FORMUL OSU C20 H36 O12 RESIDUE OSV 71 CONECT C 2 N S CONECT N 3 C RU HN CONECT S 2 C HS CONECT C6 4 C7 S16 H6 H6A CONECT C7 4 C6 S17 H7 H7A CONECT C8 4 C9 S17 H8 H8A CONECT C9 4 C8 S18 H9 H9A CONECT C10 4 C11 S18 H10 H10A CONECT C11 4 C10 S16 H11 H11A CONECT S16 4 RU C6 C11 HS16 CONECT S17 4 RU C7 C8 HS17 CONECT S18 4 RU C9 C10 HS18 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CAB 4 CBA HAB HABA HABB CONECT OAC 1 CAQ CONECT OAD 1 CAR CONECT F1 1 CAO CONECT CAF 3 CAG CAP HAF CONECT CAG 3 CAF CAS HAG CONECT CAH 3 NAK CAO HAH CONECT CAI 3 CAO CAU HAI CONECT CAJ 3 CAP CAT HAJ CONECT NAK 3 RU CAH CAV CONECT NAL 3 CAQ CAR HNAL CONECT NAM 3 RU CAS CAW CONECT OAN 2 CAP CBA CONECT CAO 3 F1 CAH CAI CONECT CAP 3 CAF CAJ OAN CONECT CAQ 3 OAC NAL CAX CONECT CAR 3 OAD NAL CAY CONECT CAS 3 CAG NAM CAT CONECT CAT 3 CAJ CAS CAZ CONECT CAU 3 CAI CAV CAX CONECT CAV 3 NAK CAU CAW CONECT CAW 3 NAM CAV CAZ CONECT CAX 4 CAQ CAU CAY HAX CONECT CAY 3 CAR CAX CAZ CONECT CAZ 3 CAT CAW CAY CONECT CBA 4 CAA CAB OAN HBA CONECT HN 1 N CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HNAL 1 NAL CONECT HBA 1 CBA CONECT HS 1 S CONECT HS16 1 S16 CONECT HS17 1 S17 CONECT HS18 1 S18 CONECT HAX 1 CAX END HET OSV 71 HETNAM OSV RUTHENIUM OCTASPORINE 4 FORMUL OSV C27 H31 F1 N4 O3 Ru1 S4 RESIDUE OT5 61 CONECT C01 4 N02 H011 H012 H013 CONECT N02 3 C01 C03 C33 CONECT C03 4 N02 C04 H031 H032 CONECT C04 4 C03 C05 C09 H04 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 N10 H07 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C04 C08 H091 H092 CONECT N10 3 C07 C11 H10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C30 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C20 CONECT C16 3 C11 C15 N17 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C18 C22 C27 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 CL4 C25 CONECT CL4 1 C23 CONECT C25 3 C23 C26 O29 CONECT C26 3 C25 C27 CL8 CONECT C27 3 C21 C26 H27 CONECT CL8 1 C26 CONECT O29 2 C25 H29 CONECT C30 3 C12 O31 C32 CONECT O31 1 C30 CONECT C32 4 C30 H321 H322 H323 CONECT C33 4 N02 H331 H332 H333 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H04 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H07 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H10 1 N10 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H29 1 O29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET OT5 61 HETSYN OT5 OTSSP167 HETNAM OT5 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-({trans-4-[(dimet HETNAM 2 OT5 hylamino)methyl]cyclohexyl}amino)-1,5-naphthyridin-3-yl HETNAM 3 OT5 ]ethanone FORMUL OT5 C25 H28 Cl2 N4 O2 RESIDUE OTA 28 CONECT N1 3 C2 C6 H1 CONECT C2 4 N1 C3 H21 H22A CONECT C3 3 C2 C4 S13 CONECT C4 3 C3 C5 C15 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT S13 2 C3 C14 CONECT C14 3 S13 C15 N19 CONECT C15 3 C4 C14 C16 CONECT C16 3 C15 O17 O18 CONECT O17 2 C16 H17 CONECT O18 1 C16 CONECT N19 3 C14 C20 H19 CONECT C20 3 N19 C21 O24 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 H22 CONECT O23 1 C21 CONECT O24 1 C20 CONECT H1 1 N1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H17 1 O17 CONECT H19 1 N19 CONECT H22 1 O22 END HET OTA 28 HETNAM OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDI HETNAM 2 OTA NE-3-CARBOXYLIC ACID FORMUL OTA C10 H10 N2 O5 S1 RESIDUE OTB 18 CONECT C 3 O1 O2 O CONECT O1 1 C CONECT O2 2 C HO2 CONECT O 2 C C' CONECT C' 4 O C1 C2 C3 CONECT C1 4 C' H11 H12 H13 CONECT C2 4 C' H21 H22 H23 CONECT C3 4 C' H31 H32 H33 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET OTB 18 HETNAM OTB TERTIARY-BUTOXYFORMIC ACID FORMUL OTB C5 H10 O3 RESIDUE OTC 57 CONECT C1 3 O1 C2 C4B CONECT O1 1 C1 CONECT C2 3 C1 C21 C3 CONECT O21 1 C21 CONECT C21 3 C2 O21 N21 CONECT N21 3 C21 H211 H212 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 4 C3 N4 C4A H4 CONECT N4 3 C4 C41 C42 CONECT C41 4 N4 H411 H412 H413 CONECT C42 4 N4 H421 H422 H423 CONECT C4A 4 C4 C5 C4B H4A CONECT C5 4 C4A O5 C5A H5 CONECT O5 2 C5 HA CONECT C5A 4 C5 C6 C5B H5A CONECT C6 4 C5A O6 C61 C6A CONECT O6 2 C6 H6 CONECT C61 4 C6 H611 H612 H613 CONECT C6A 3 C6 C7 C6B CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C6B CONECT O10 2 C10 H10 CONECT C6B 3 C6A C10 C11 CONECT C11 3 C6B O11 C5B CONECT O11 1 C11 CONECT C5B 3 C5A C11 C12 CONECT C12 3 C5B O12 C4B CONECT O12 2 C12 H12 CONECT C4B 4 C1 C4A C12 O13 CONECT O13 2 C4B H13 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4A CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H5 1 C5 CONECT HA 1 O5 CONECT H5A 1 C5A CONECT H6 1 O6 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 O10 CONECT H12 1 O12 CONECT H13 1 O13 END HET OTC 57 HETNAM OTC OXYTETRACYCLINE FORMUL OTC C22 H24 N2 O9 RESIDUE OTD 19 CONECT N1 3 C6 C2 HN1 CONECT N3 3 C4 C2 HN3 CONECT C4 3 N3 C5 C41 CONECT C5 3 C4 C6 H5 CONECT C6 4 N1 C5 C61 H6 CONECT O61 1 C61 CONECT C61 3 C6 O61 O62 CONECT O62 2 C61 HO62 CONECT C41 3 C4 O42 O41 CONECT O42 2 C41 HO42 CONECT O41 1 C41 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO62 1 O62 CONECT HO42 1 O42 END HET OTD 19 HETSYN OTD HDDP HETNAM OTD 2-OXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4,6-DICARBOXYLIC ACI HETNAM 2 OTD D FORMUL OTD C6 H6 N2 O5 RESIDUE OTE 55 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 O9 H81 H82 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 O21 H201 H202 CONECT O21 2 C20 H21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 O21 END HET OTE 55 HETNAM OTE 2-{2-[2-(2-OCTYLOXY-ETHOXY)-ETHOXYL]-ETHOXY}ETHANOL FORMUL OTE C16 H34 O5 RESIDUE OTG 40 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C8' HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 3 C2' C6' C7' CONECT C2' 3 C1' C3' C8' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C1' H7'1 H7'2 H7'3 CONECT C8' 3 N2 C2' O8' CONECT O8' 1 C8' CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET OTG 40 HETNAM OTG ORTHO-TOLUOYLGLUCOSAMINE FORMUL OTG C14 H19 N1 O6 RESIDUE OTH 23 CONECT N 3 CA C24 H2 CONECT C 3 CA O OXT CONECT CA 4 N C CB HA CONECT O 1 C CONECT OG1 2 CB C22 CONECT CB 4 CA OG1 CG2 HB CONECT C22 4 OG1 H22 H22A H22B CONECT CG2 4 CB HG1 HG2 HG3 CONECT C24 4 N H24 H24A H24B CONECT H2 1 N CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB 1 CB CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HG1 1 CG2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HXT 1 OXT END HET OTH 23 HETNAM OTH N,O-dimethyl-L-threonine FORMUL OTH C6 H13 N1 O3 RESIDUE OTJ 57 CONECT C1 3 C4 C9 H1 CONECT C2 3 C5 C9 H2 CONECT C3 3 C6 C11 H3 CONECT C4 3 C1 C12 H4 CONECT C5 3 C2 C12 H5 CONECT C6 3 C3 C13 H6 CONECT C7 3 C10 C13 H7 CONECT C8 3 N23 N28 H8 CONECT C9 3 C1 C2 C14 CONECT C10 3 C7 C11 C20 CONECT C11 3 C3 C10 N28 CONECT C12 3 C4 C5 N29 CONECT C13 3 C6 C7 CL3 CONECT C14 3 C9 C15 N24 CONECT C15 3 C14 N27 CL5 CONECT C16 3 C21 N24 N27 CONECT C17 3 C22 N30 O31 CONECT C18 3 N29 O32 O33 CONECT C19 4 O33 H191 H192 H193 CONECT C20 4 C10 C22 H201 H202 CONECT C21 4 C16 N30 H211 H212 CONECT C22 4 C17 C20 H221 H222 CONECT N23 2 C8 N25 CONECT N24 2 C14 C16 CONECT N25 3 N23 N26 H25 CONECT N26 3 N25 N28 H26 CONECT N27 3 C15 C16 H27 CONECT N28 3 C8 C11 N26 CONECT N29 3 C12 C18 H29 CONECT N30 3 C17 C21 H30 CONECT O31 1 C17 CONECT O32 1 C18 CONECT O33 2 C18 C19 CONECT CL3 1 C13 CONECT CL5 1 C15 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H29 1 N29 CONECT H27 1 N27 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H30 1 N30 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H25 1 N25 CONECT H26 1 N26 END HET OTJ 57 HETNAM OTJ Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl) HETNAM 2 OTJ phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]c HETNAM 3 OTJ arbamate FORMUL OTJ C22 H22 Cl2 N8 O3 RESIDUE OTK 74 CONECT C1 4 C2 C5 C10 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C21 CONECT C4 4 C3 C5 C26 H4 CONECT O4 1 C21 CONECT C5 4 C1 C4 C6 H5 CONECT O5 2 C6 C12 CONECT C6 4 C5 O5 C7 H6 CONECT O6 2 C7 HO6 CONECT C7 4 C6 O6 C8 C11 CONECT O7 2 C8 C27 CONECT C8 4 C7 O7 C9 H8 CONECT O8 1 C27 CONECT C9 4 C8 C10 H9 H9A CONECT O9 2 C10 C32 CONECT C10 4 C1 C9 O9 C31 CONECT O10 1 C32 CONECT C11 4 C7 O11 C12 C34 CONECT O11 2 C11 HO11 CONECT C12 3 O5 C11 O12 CONECT O12 1 C12 CONECT C21 3 O3 O4 C22 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H23 H23A H23B CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C4 H26 H26A H26B CONECT C27 3 O7 O8 C28 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C10 H31 H31A H31B CONECT C32 3 O9 O10 C33 CONECT C33 4 C32 H33 H33A H33B CONECT C34 4 C11 H34 H34A H34B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO11 1 O11 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET OTK 74 HETNAM OTK (3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-(acetyloxy)-4-(butan HETNAM 2 OTK oyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydro HETNAM 3 OTK azuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate FORMUL OTK C26 H38 O10 RESIDUE OTM 60 CONECT C24 3 O25 C26 N23 CONECT O25 1 C24 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 CL CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 N34 CONECT N34 3 C33 C35 N38 CONECT C35 3 N34 N36 H35 CONECT N36 2 C35 N37 CONECT N37 2 N36 N38 CONECT N38 2 N34 N37 CONECT CL 1 C30 CONECT N23 3 C24 C8 H23 CONECT C8 4 N23 C9 C7 H8 CONECT C9 3 C8 O10 N11 CONECT O10 1 C9 CONECT C7 4 C8 C4 H71C H72C CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C5 3 C4 C6 H5 CONECT C2 3 C3 C1 H2 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT N11 3 C9 C12 H11 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C15 N19 N22 CONECT N19 3 C18 N20 H19 CONECT N20 2 N19 N21 CONECT N21 2 N20 N22 CONECT N22 2 C18 N21 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H23 1 N23 CONECT H8 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 N19 END HET OTM 60 HETNAM OTM (2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)ph HETNAM 2 OTM enyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetr HETNAM 3 OTM azol-5-yl)phenyl]propanamide FORMUL OTM C26 H21 Cl1 N10 O2 RESIDUE OTN 36 CONECT O2' 1 N1' CONECT N1' 3 O2' O3' C2' CONECT O3' 1 N1' CONECT C2' 3 N1' C3' C1' CONECT C3' 3 C2' C4' H1 CONECT C4' 3 C3' C5' H2 CONECT C5' 3 C4' C6' H3 CONECT C6' 3 C5' C1' H4 CONECT C1' 3 C2' C6' S01 CONECT S01 2 C1' C1 CONECT C1 4 S01 O5 C2 H5 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H6 CONECT C6 4 C5 O6 H7 H8 CONECT O6 2 C6 H9 CONECT C4 4 C5 O4 C3 H10 CONECT O4 2 C4 H11 CONECT C3 4 C4 O3 C2 H12 CONECT O3 2 C3 H13 CONECT C2 4 C1 C3 O2 H14 CONECT O2 2 C2 H15 CONECT H1 1 C3' CONECT H2 1 C4' CONECT H3 1 C5' CONECT H4 1 C6' CONECT H5 1 C1 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 O6 CONECT H10 1 C4 CONECT H11 1 O4 CONECT H12 1 C3 CONECT H13 1 O3 CONECT H14 1 C2 CONECT H15 1 O2 END HET OTN 36 HETNAM OTN (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenyl)sul HETNAM 2 OTN fanyl-oxane-3,4,5-triol FORMUL OTN C12 H15 N1 O7 S1 RESIDUE OTP 117 CONECT O7 2 P2 HO7 CONECT P2 4 O7 O5 O6 O4 CONECT O5 1 P2 CONECT O6 2 P2 HO6 CONECT O4 2 P2 P1 CONECT P1 4 O4 O2 O3 O1 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT O1 2 P1 C40 CONECT C40 4 O1 C39 H401 H402 CONECT C39 3 C40 C37 H39 CONECT C37 3 C39 C38 C36 CONECT C38 4 C37 H381 H382 H383 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 3 C35 C32 H34 CONECT C32 3 C34 C33 C31 CONECT C33 4 C32 H331 H332 H333 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 3 C30 C27 H29 CONECT C27 3 C29 C28 C26 CONECT C28 4 C27 H281 H282 H283 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 3 C25 C22 H24 CONECT C22 3 C24 C23 C21 CONECT C23 4 C22 H231 H232 H233 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 3 C20 C17 H19 CONECT C17 3 C19 C18 C16 CONECT C18 4 C17 H181 H182 H183 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 C12 H14 CONECT C12 3 C14 C13 C11 CONECT C13 4 C12 H131 H132 H133 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 3 C10 C7 H9 CONECT C7 3 C9 C8 C6 CONECT C8 4 C7 H81 H82 H83 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 C2 H4 CONECT C2 3 C4 C3 C1 CONECT C3 4 C2 H31 H32 H33 CONECT C1 4 C2 H11 H12 H13 CONECT HO7 1 O7 CONECT HO6 1 O6 CONECT HO3 1 O3 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H34 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET OTP 117 HETSYN OTP OCTAPRENYL PYROPHOSPHATE HETNAM OTP (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAM HETNAM 2 OTP ETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDR HETNAM 3 OTP OGEN DIPHOSPHATE FORMUL OTP C40 H68 O7 P2 RESIDUE OTR 22 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 N8 H81 H82 CONECT N8 3 C8 HN81 HN82 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H2 1 C2 END HET OTR 22 HETSYN OTR R-OCTOPAMINE HETNAM OTR 4-(2R-AMINO-1-HYDROXYETHYL)PHENOL FORMUL OTR C8 H11 N1 O2 RESIDUE OTS 22 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 N8 H81 H82 CONECT N8 3 C8 HN81 HN82 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET OTS 22 HETSYN OTS S-OCTOPAMINE HETNAM OTS 4-(2S-AMINO-1-HYDROXYETHYL)PHENOL FORMUL OTS C8 H11 N1 O2 RESIDUE OTT 20 CONECT C1 3 C2 O11 O12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 H8 H8A H8B CONECT O11 1 C1 CONECT O12 2 C1 HO12 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO12 1 O12 END HET OTT 20 HETSYN OTT 2,4,6-OCTATRIENOIC ACID HETNAM OTT (2E,4E,6E)-octa-2,4,6-trienoic acid FORMUL OTT C8 H10 O2 RESIDUE OTU 45 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAW CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAA 1 CAO CONECT OAB 2 CAJ H20 CONECT OAC 2 CAK HOAC CONECT OAE 2 CAP HOAE CONECT OAG 2 CAS HOAG CONECT CAJ 4 OAB CAO HAJ H22 CONECT CAK 4 OAC CAP HAK HAKA CONECT CAO 3 OAA CAJ CAW CONECT CAP 4 OAE CAK CAS HAP CONECT CAS 4 OAG CAP CAW HAS CONECT CAW 4 O1 CAO CAS HAW CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOAC 1 OAC CONECT HOAE 1 OAE CONECT HOAG 1 OAG CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAP 1 CAP CONECT HAS 1 CAS CONECT HAW 1 CAW CONECT H20 1 OAB CONECT HAJ 1 CAJ CONECT H22 1 CAJ END HET OTU 45 HETNAM OTU 3-O-alpha-D-glucopyranosyl-D-fructose FORMUL OTU C12 H22 O11 RESIDUE OTW 24 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 N13 CONECT N5 2 C4 C6 CONECT C6 3 N5 C7 C11 CONECT C7 3 C2 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT N12 3 C9 H121 H122 CONECT N13 3 C4 H131 H132 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 C3 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 N12 CONECT H122 1 N12 END HET OTW 24 HETNAM OTW 4-methylquinoline-2,6-diamine FORMUL OTW C10 H11 N3 RESIDUE OTY 25 CONECT OD1 2 CD1 H1 CONECT N 3 CA H2 H3 CONECT CA 4 N C CB H5 CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG H6 H7 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 OD1 CG CE1 CONECT CD2 3 CG CE2 H8 CONECT CE1 3 CD1 CZ H9 CONECT CE2 3 CD2 CZ H10 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ H11 CONECT O1 2 C H12 CONECT H1 1 OD1 CONECT H2 1 N CONECT H3 1 N CONECT H5 1 CA CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CD2 CONECT H9 1 CE1 CONECT H10 1 CE2 CONECT H11 1 OH CONECT H12 1 O1 END HET OTY 25 HETNAM OTY 2-hydroxy-L-tyrosine FORMUL OTY C9 H11 N1 O4 RESIDUE OUT 7 CONECT N 3 C HN1 HN2 CONECT C 3 N O1 O2 CONECT O1 1 C CONECT O2 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 O2 END HET OUT 7 HETNAM OUT CARBAMIC ACID FORMUL OUT C1 H3 N1 O2 RESIDUE OV1 84 CONECT C4 4 C5 C1 H40 H41 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT C1 4 C4 C2 H42 H43 CONECT C2 4 C1 C3 H44 H45 CONECT C3 4 C2 C29 H46 H47 CONECT C29 4 C3 H48 H49 H50 CONECT N1 3 C5 C6 H39 CONECT C6 4 N1 C10 C7 H31 CONECT C10 3 C6 O2 N2 CONECT O2 1 C10 CONECT C7 4 C6 C8 C9 H32 CONECT C8 4 C7 H36 H37 H38 CONECT C9 4 C7 H33 H34 H35 CONECT N2 3 C10 C11 H30 CONECT C11 4 N2 C12 C15 H9 CONECT C12 4 C11 C13 H7 H8 CONECT C13 4 C12 S1 H5 H6 CONECT S1 3 C13 O8 C14 CONECT O8 1 S1 CONECT C14 4 S1 H2 H3 H4 CONECT C15 3 C11 O3 N3 CONECT O3 1 C15 CONECT N3 3 C15 C16 H10 CONECT O4 2 C17 H29 CONECT O7 2 C24 H28 CONECT C16 4 N3 C17 C25 H11 CONECT C17 4 O4 C16 C22 H21 CONECT C26 4 C28 C27 C25 H14 CONECT C28 4 C26 H15 H16 H17 CONECT C27 4 C26 H18 H19 H20 CONECT C25 4 C16 C26 H12 H13 CONECT C24 4 O7 C22 H26 H27 CONECT C23 4 C22 H23 H24 H25 CONECT C22 4 C17 C24 C23 H22 CONECT H40 1 C4 CONECT H41 1 C4 CONECT H42 1 C1 CONECT H43 1 C1 CONECT H44 1 C2 CONECT H45 1 C2 CONECT H46 1 C3 CONECT H47 1 C3 CONECT H48 1 C29 CONECT H49 1 C29 CONECT H50 1 C29 CONECT H39 1 N1 CONECT H31 1 C6 CONECT H32 1 C7 CONECT H36 1 C8 CONECT H37 1 C8 CONECT H38 1 C8 CONECT H33 1 C9 CONECT H34 1 C9 CONECT H35 1 C9 CONECT H30 1 N2 CONECT H9 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C14 CONECT H10 1 N3 CONECT H29 1 O4 CONECT H28 1 O7 CONECT H11 1 C16 CONECT H21 1 C17 CONECT H14 1 C26 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H22 1 C22 END HET OV1 84 HETSYN OV1 Carmaphycin A, bound form HETNAM OV1 N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-dihydroxy-2,6-dimet HETNAM 2 OV1 hylheptan-4-yl]amino}-4-[(R)-methylsulfinyl]-1-oxobutan HETNAM 3 OV1 -2-yl}amino)-3-methyl-1-oxobutan-2-yl]hexanamide FORMUL OV1 C25 H49 N3 O6 S1 RESIDUE OV2 89 CONECT C4 4 C5 C1 H42 H43 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT C1 4 C4 C2 H44 H45 CONECT C2 4 C1 C3 H46 H47 CONECT C3 4 C2 C29 H48 H49 CONECT C29 4 C3 H50 H51 H52 CONECT N1 3 C5 C6 H41 CONECT C6 4 N1 C10 C7 H33 CONECT C10 3 C6 O2 N2 CONECT O2 1 C10 CONECT C7 4 C6 C8 C9 H34 CONECT C8 4 C7 H38 H39 H40 CONECT C9 4 C7 H35 H36 H37 CONECT C15 3 C11 O3 N4 CONECT C14 3 C13 O8 N3 CONECT C13 4 C14 C12 H7 H8 CONECT N2 3 C10 C11 H32 CONECT O8 1 C14 CONECT N3 3 C14 C30 C31 CONECT C30 4 N3 H4 H5 H6 CONECT C31 4 N3 H1 H2 H3 CONECT C11 4 C15 N2 C12 H11 CONECT C12 4 C13 C11 H9 H10 CONECT O3 1 C15 CONECT N4 3 C15 C16 H12 CONECT O4 2 C17 H31 CONECT O7 2 C24 H30 CONECT C16 4 N4 C17 C25 H13 CONECT C17 4 O4 C16 C22 H23 CONECT C26 4 C28 C27 C25 H16 CONECT C28 4 C26 H17 H18 H19 CONECT C27 4 C26 H20 H21 H22 CONECT C25 4 C16 C26 H14 H15 CONECT C24 4 O7 C22 H28 H29 CONECT C23 4 C22 H25 H26 H27 CONECT C22 4 C17 C24 C23 H24 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H44 1 C1 CONECT H45 1 C1 CONECT H46 1 C2 CONECT H47 1 C2 CONECT H48 1 C3 CONECT H49 1 C3 CONECT H50 1 C29 CONECT H51 1 C29 CONECT H52 1 C29 CONECT H41 1 N1 CONECT H33 1 C6 CONECT H34 1 C7 CONECT H38 1 C8 CONECT H39 1 C8 CONECT H40 1 C8 CONECT H35 1 C9 CONECT H36 1 C9 CONECT H37 1 C9 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H32 1 N2 CONECT H4 1 C30 CONECT H5 1 C30 CONECT H6 1 C30 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C31 CONECT H11 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H12 1 N4 CONECT H31 1 O4 CONECT H30 1 O7 CONECT H13 1 C16 CONECT H23 1 C17 CONECT H16 1 C26 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C28 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H24 1 C22 END HET OV2 89 HETSYN OV2 Carmaphycin A analogue, bound from HETNAM OV2 N-hexanoyl-L-valyl-N~1~-[(2R,3S,4S)-1,3-dihydroxy-2,6-d HETNAM 2 OV2 imethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide FORMUL OV2 C27 H52 N4 O6 RESIDUE OVA 47 CONECT C5 4 C4 C6 H51 H52 CONECT C4 3 C5 C3 O41 CONECT C3 4 C4 C2 O31 H3 CONECT C2 4 C3 C1 C21 O1 CONECT C1 4 C2 C6 O11 C11 CONECT C6 4 C5 C1 H61 H62 CONECT O11 2 C1 H12 CONECT C11 4 C1 H111 H112 H113 CONECT C21 4 C2 C22 C2A O2A CONECT C22 4 C21 C23 O2A H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C2B C2C CONECT C2A 4 C21 HA1 HA2 HA3 CONECT O2A 2 C21 C22 CONECT C2B 4 C25 HB1 HB2 HB3 CONECT C2C 4 C25 HC1 HC2 HC3 CONECT O31 2 C3 C31 CONECT C31 4 O31 H11 H12A H13 CONECT O41 1 C4 CONECT O1 2 C2 HO1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H12 1 O11 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT HA1 1 C2A CONECT HA2 1 C2A CONECT HA3 1 C2A CONECT HB1 1 C2B CONECT HB2 1 C2B CONECT HB3 1 C2B CONECT HC1 1 C2C CONECT HC2 1 C2C CONECT HC3 1 C2C CONECT H11 1 C31 CONECT H12A 1 C31 CONECT H13 1 C31 CONECT HO1 1 O1 END HET OVA 47 HETSYN OVA OVALICIN HETNAM OVA 3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-METHY HETNAM 2 OVA L-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE FORMUL OVA C16 H26 O5 RESIDUE OVE 37 CONECT O1P 2 P H1P CONECT P 4 O1P S2P O3P O2' CONECT S2P 2 P H2P CONECT O3P 1 P CONECT O2' 2 P C2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HA CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61N H62N CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT H1P 1 O1P CONECT H2P 1 S2P CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H61N 1 N6 CONECT H62N 1 N6 END HET OVE 37 HETSYN OVE ADENOSINE-2'-MONOPHOSPHOROTHIOATE HETNAM OVE 2'-O-(sulfidophosphinato)adenosine FORMUL OVE C10 H14 N5 O6 P1 S1 RESIDUE OWL 42 CONECT C1 3 C3 C4 N6 CONECT C2 3 C5 C6 N1 CONECT C3 3 C1 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C2 C3 H6 CONECT C7 3 C9 C10 H7 CONECT C8 3 C11 C12 H8 CONECT C9 3 C7 C12 N1 CONECT C10 3 C7 C11 H10 CONECT C11 3 C8 C10 N7 CONECT C12 3 C8 C9 H12 CONECT N1 3 C2 C9 HN1 CONECT C13 3 N2 N3 N7 CONECT N2 3 C13 C15 HN2 CONECT N3 2 C13 C16 CONECT C14 3 N4 N5 N6 CONECT N4 3 C14 C17 HN4 CONECT N5 2 C14 C18 CONECT N6 3 C1 C14 HN6 CONECT N7 3 C11 C13 HN7 CONECT C15 3 N2 C16 H15 CONECT C16 3 N3 C15 H16 CONECT C17 3 N4 C18 H17 CONECT C18 3 N5 C17 H18 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN2 1 N2 CONECT HN4 1 N4 END HET OWL 42 HETNAM OWL N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl] HETNAM 2 OWL benzene-1,4-diamine FORMUL OWL C18 H17 N7 RESIDUE OX 1 END HET OX 1 HETNAM OX BOUND OXYGEN FORMUL OX O1 RESIDUE OX1 38 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H4 CONECT C3 3 C1 C6 C7 CONECT C4 3 C1 C5 H2 CONECT C5 3 C2 C4 H3 CONECT C6 3 C2 C3 C8 CONECT C7 4 C3 C9 O1 C11 CONECT C8 4 C6 C10 O2 C14 CONECT C9 4 C7 C17 H12 H13 CONECT O1 2 C7 O2 CONECT C10 4 C8 H5 H6 H7 CONECT O2 2 C8 O1 CONECT C11 3 C7 C13 C14 CONECT C12 3 C15 C16 H9 CONECT C13 3 C11 C16 H11 CONECT C14 3 C8 C11 C15 CONECT C15 3 C12 C14 H8 CONECT C16 3 C12 C13 H10 CONECT C17 4 C9 C18 H14 H15 CONECT C18 3 C17 O3 O4 CONECT O3 2 C18 H16 CONECT O4 1 C18 CONECT H1 1 C1 CONECT H4 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H9 1 C12 CONECT H11 1 C13 CONECT H8 1 C15 CONECT H10 1 C16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 O3 END HET OX1 38 HETNAM OX1 [2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE FORMUL OX1 C18 H16 O4 RESIDUE OX2 31 CONECT C1 4 C2 O5 C7 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT N1 2 N2 C8 CONECT N2 2 N1 C7 CONECT C7 3 C1 N2 O7 CONECT O7 2 C7 C8 CONECT C8 3 N1 O7 C9 CONECT C9 4 C8 H91 H92 H93 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET OX2 31 HETNAM OX2 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-OXADIAZOLE FORMUL OX2 C9 H14 N2 O6 RESIDUE OX3 35 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N8 H7 CONECT N8 2 C7 O9 CONECT O9 2 N8 C10 CONECT C10 3 O9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET OX3 35 HETNAM OX3 4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME FORMUL OX3 C14 H17 N1 O3 RESIDUE OX4 35 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N8 H7 CONECT N8 2 C7 O9 CONECT O9 2 N8 C10 CONECT C10 3 O9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 END HET OX4 35 HETNAM OX4 3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OX HETNAM 2 OX4 IME FORMUL OX4 C14 H16 F1 N1 O3 RESIDUE OX5 34 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N8 H7 CONECT N8 2 C7 O9 CONECT O9 2 N8 C10 CONECT C10 3 O9 C8 O2 CONECT C8 4 C10 C12 H81 H82 CONECT C9 4 C12 H91 H92 H93 CONECT C11 4 C12 H111 H112 H113 CONECT C12 4 C8 C9 C11 C13 CONECT C13 4 C12 H131 H132 H133 CONECT O2 1 C10 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H5 1 C5 CONECT H6 1 C6 END HET OX5 34 HETNAM OX5 4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME FORMUL OX5 C13 H17 N1 O3 RESIDUE OX6 36 CONECT C1 3 O2 N5 H1 CONECT O12 1 C8 CONECT C8 3 O12 O9 N7 CONECT O9 2 C8 C10 CONECT C10 4 O9 C14 C13 C11 CONECT C14 4 C10 H141 H142 H143 CONECT C13 4 C10 H131 H132 H133 CONECT C11 4 C10 H111 H112 H113 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C15 C3 H6 CONECT C15 4 C6 C17 C16 H15 CONECT C17 4 C15 H171 H172 H173 CONECT C16 4 C15 H161 H162 H163 CONECT C3 3 C6 O2 N4 CONECT O2 2 C1 C3 CONECT N5 2 C1 N4 CONECT N4 2 C3 N5 CONECT H1 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET OX6 36 HETNAM OX6 TERT-BUTYL [(1R)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPY HETNAM 2 OX6 L]CARBAMATE FORMUL OX6 C11 H19 N3 O3 RESIDUE OX7 36 CONECT C1 3 O2 N5 H1 CONECT O12 1 C8 CONECT C8 3 O12 O9 N7 CONECT O9 2 C8 C10 CONECT C10 4 O9 C14 C13 C11 CONECT C14 4 C10 H141 H142 H143 CONECT C13 4 C10 H131 H132 H133 CONECT C11 4 C10 H111 H112 H113 CONECT N7 3 C8 C6 HN7 CONECT C6 4 N7 C15 C3 H6 CONECT C15 4 C6 C17 C16 H15 CONECT C17 4 C15 H171 H172 H173 CONECT C16 4 C15 H161 H162 H163 CONECT C3 3 C6 O2 N4 CONECT O2 2 C1 C3 CONECT N5 2 C1 N4 CONECT N4 2 C3 N5 CONECT H1 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET OX7 36 HETNAM OX7 TERT-BUTYL [(1S)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPY HETNAM 2 OX7 L]CARBAMATE FORMUL OX7 C11 H19 N3 O3 RESIDUE OXA 8 CONECT O1 1 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET OXA 8 HETNAM OXA OXYDIMETHYLENE GROUP FORMUL OXA C2 H5 O1 RESIDUE OXC 16 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 N5 CG H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N1 N5 O6 CONECT O6 1 C6 CONECT CG 3 C4 OD1 OD2 CONECT OD1 2 CG HD1 CONECT OD2 1 CG CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HD1 1 OD1 END HET OXC 16 HETNAM OXC OXONIC ACID FORMUL OXC C4 H5 N3 O4 RESIDUE OXD 8 CONECT C1 3 C2 O3 O5 CONECT C2 3 C1 O4 O6 CONECT O3 1 C1 CONECT O4 1 C2 CONECT O5 2 C1 H5 CONECT O6 2 C2 H6 CONECT H5 1 O5 CONECT H6 1 O6 END HET OXD 8 HETNAM OXD OXALIC ACID FORMUL OXD C2 H2 O4 RESIDUE OXE 18 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 C2' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 H1'1 H1'2 H1'3 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET OXE 18 HETNAM OXE ORTHO-XYLENE FORMUL OXE C8 H10 RESIDUE OXG 15 CONECT N9 2 C8 C4 CONECT C8 3 N9 N7 O8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET OXG 15 HETNAM OXG 8-OXOGUANINE FORMUL OXG C5 H3 N5 O2 RESIDUE OXI 30 CONECT C1 3 O1 C3 O2 CONECT O1 1 C1 CONECT C3 3 C1 C2 C4 CONECT C2 3 C3 N1 H2 CONECT N1 3 C2 C9 C12 CONECT C4 3 C3 O4 C10 CONECT O4 1 C4 CONECT C10 3 C4 C9 C5 CONECT C9 3 N1 C10 C8 CONECT C8 3 C9 C7 H8 CONECT C5 3 C10 C6 H5 CONECT C7 3 C8 C6 O7 CONECT C6 3 C5 C7 O6 CONECT O6 2 C6 C11 CONECT O7 2 C7 C11 CONECT C11 4 O6 O7 H111 H112 CONECT C12 4 N1 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT O2 2 C1 HO2 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO2 1 O2 END HET OXI 30 HETNAM OXI OXOLINIC ACID FORMUL OXI C13 H11 N1 O5 RESIDUE OXK 89 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 2 P1 H11 CONECT O12 1 P1 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 2 P2 H21 CONECT O22 1 P2 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CM1 CONECT P3 4 O3' O31 O32 O33 CONECT O31 2 P3 H31 CONECT O32 1 P3 CONECT O33 2 P3 H33 CONECT CM1 3 S OM2 CM2 CONECT OM2 1 CM1 CONECT OM3 2 CM2 HM3 CONECT OM4 1 CM2 CONECT CM2 3 CM1 OM3 OM4 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H11 1 O11 CONECT H21 1 O21 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HP3 1 OP3 CONECT HP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H31 1 O31 CONECT H33 1 O33 CONECT HM3 1 OM3 END HET OXK 89 HETNAM OXK OXALYL-COENZYME A FORMUL OXK C23 H36 N7 O19 P3 S1 RESIDUE OXL 6 CONECT C1 3 C2 O1 O3 CONECT C2 3 C1 O2 O4 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 1 C1 CONECT O4 1 C2 END HET OXL 6 HETNAM OXL OXALATE ION FORMUL OXL C2 O4 2- RESIDUE OXM 9 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 HN1 HN2 CONECT O1 1 C1 CONECT C2 3 C1 O2 O3 CONECT O2 1 C2 CONECT O3 2 C2 HO3 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT HO3 1 O3 END HET OXM 9 HETNAM OXM OXAMIC ACID FORMUL OXM C2 H3 N1 O3 RESIDUE OXN 107 CONECT C5 4 C1 C6 H51 H52 CONECT C1 4 C5 C3 C4 C2 CONECT C3 4 C1 H31 H32 H33 CONECT C4 4 C1 H41 H42 H43 CONECT C2 4 C1 H21 H22 H23 CONECT C6 4 C5 C9 C8 C7 CONECT C9 3 C6 C10 C14 CONECT C8 4 C6 H81 H82 H83 CONECT C7 4 C6 H71 H72 H73 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O15 2 C12 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 O21 H201 H202 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 O27 H261 H262 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H311 H312 CONECT C32 4 C31 O33 H321 H322 CONECT O33 2 C32 C34 CONECT C34 4 O33 C35 H341 H342 CONECT C35 4 C34 O36 H351 H352 CONECT O36 2 C35 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 4 C37 O39 H381 H382 CONECT O39 2 C38 C40 CONECT C40 4 O39 C41 H401 H402 CONECT C41 4 C40 O42 H411 H412 CONECT O42 2 C41 C43 CONECT C43 4 O42 C44 H431 H432 CONECT C44 4 C43 O45 H441 H442 CONECT O45 2 C44 H45 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H45 1 O45 END HET OXN 107 HETSYN OXN ALPHA-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROX HETSYN 2 OXN YPOLY(OXY-1,2-ETHANEDIYL); TRITON X-100 HETNAM OXN OXTOXYNOL-10 FORMUL OXN C34 H62 O11 RESIDUE OXO 1 END HET OXO 1 HETNAM OXO OXO GROUP FORMUL OXO O1 RESIDUE OXP 14 CONECT C2 3 C3 O3 C1 CONECT C3 3 C2 C4 H3 CONECT C5 4 C4 H51 H52 H53 CONECT O3 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C4 3 C3 C5 H4 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HO2 1 O2 CONECT H4 1 C4 END HET OXP 14 HETNAM OXP 2-OXO-3-PENTENOIC ACID FORMUL OXP C5 H6 O3 RESIDUE OXQ 11 CONECT O9 2 C6 HO9 CONECT C6 3 O9 O8 C2 CONECT O8 1 C6 CONECT C2 3 C6 C1 N3 CONECT C1 3 C2 O7 N5 CONECT O7 2 C1 HO7 CONECT N3 2 C2 O4 CONECT O4 2 N3 N5 CONECT N5 2 C1 O4 CONECT HO9 1 O9 CONECT HO7 1 O7 END HET OXQ 11 HETNAM OXQ 4-HYDROXY-1,2,5-OXADIAZOLE-3-CARBOXYLIC ACID FORMUL OXQ C3 H2 N2 O4 RESIDUE OXR 50 CONECT O2 1 C4 CONECT C4 3 O2 C3 C5 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 C17 C16 C6 CONECT C17 4 C1 H171 H172 H173 CONECT C16 4 C1 H161 H162 H163 CONECT C5 3 C4 C18 C6 CONECT C18 4 C5 H181 H182 H183 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C19 C10 CONECT C19 4 C9 H191 H192 H193 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C20 C14 CONECT C20 4 C13 H201 H202 H203 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 O1 H151 H152 CONECT O1 2 C15 HO1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 END HET OXR 50 HETNAM OXR 4-OXORETINOL FORMUL OXR C20 H28 O2 RESIDUE OXS 19 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 C5 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O3 O4 CONECT C5 3 C2 C6 O5 CONECT C6 3 C5 O6 O7 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C4 CONECT O4 2 C4 HO4 CONECT O5 1 C5 CONECT O6 1 C6 CONECT O7 2 C6 HO7 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 END HET OXS 19 HETNAM OXS 2-OXALOSUCCINIC ACID FORMUL OXS C6 H6 O7 RESIDUE OXT 131 CONECT O71 1 P3' CONECT P3' 4 O71 O81 O91 O3' CONECT O81 2 P3' H81 CONECT O91 2 P3' H91 CONECT O3' 2 P3' C3' CONECT C3' 4 O3' C2' C4' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HA CONECT C1' 4 C2' N92 O4' H1' CONECT N92 3 C1' C77 C82 CONECT C77 3 N92 N32 C52 CONECT N32 2 C77 C22 CONECT C22 3 N32 N12 H22 CONECT N12 2 C22 C62 CONECT C62 3 N12 N62 C52 CONECT N62 3 C62 H621 H622 CONECT C52 3 C77 C62 N72 CONECT N72 2 C52 C82 CONECT C82 3 N92 N72 H82 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P13 CONECT P13 4 O5' O13 O23 O33 CONECT O13 2 P13 H13 CONECT O23 1 P13 CONECT O33 2 P13 P23 CONECT P23 4 O33 O43 O53 O63 CONECT O43 2 P23 H43 CONECT O53 1 P23 CONECT O63 2 P23 C32 CONECT C32 4 O63 C31 H321 H322 CONECT C31 4 C32 C33 C34 C30 CONECT C33 4 C31 H331 H332 H333 CONECT C34 4 C31 H341 H342 H343 CONECT C30 4 C31 O30 C94 H30 CONECT O30 2 C30 HB CONECT C94 3 C30 O94 N84 CONECT O94 1 C94 CONECT N84 3 C94 C74 H84 CONECT C74 4 N84 C64 H741 H742 CONECT C64 4 C74 C54 H641 H642 CONECT C54 3 C64 O54 N44 CONECT O54 1 C54 CONECT N44 3 C54 C35 H44 CONECT C35 4 N44 C25 H351 H352 CONECT C25 4 C35 S15 H251 H252 CONECT S15 2 C25 C40 CONECT C40 4 S15 O41 C42 H40 CONECT O41 2 C40 H41 CONECT C42 3 C40 N43 S16 CONECT N43 3 C42 C71 C47 CONECT C71 4 N43 C51 H711 H712 CONECT C51 3 C71 C41 C61 CONECT C41 3 C51 N41 N31 CONECT N41 3 C41 H411 H412 CONECT N31 2 C41 C21 CONECT C21 3 N31 CM2 N11 CONECT CM2 4 C21 HM21 HM22 HM23 CONECT N11 2 C21 C61 CONECT C61 3 C51 N11 H61 CONECT C47 3 N43 CM4 C56 CONECT CM4 4 C47 HM41 HM42 HM43 CONECT S16 2 C42 C56 CONECT C56 3 C47 S16 C66 CONECT C66 4 C56 C76 H661 H662 CONECT C76 4 C66 O76 H761 H762 CONECT O76 2 C76 PA CONECT PA 4 O76 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT H81 1 O81 CONECT H91 1 O91 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT HA 1 O2' CONECT H1' 1 C1' CONECT H82 1 C82 CONECT H22 1 C22 CONECT H621 1 N62 CONECT H622 1 N62 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H13 1 O13 CONECT H43 1 O43 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H30 1 C30 CONECT HB 1 O30 CONECT H84 1 N84 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H44 1 N44 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H40 1 C40 CONECT H41 1 O41 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H61 1 C61 CONECT H411 1 N41 CONECT H412 1 N41 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B END HET OXT 131 HETNAM OXT 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1R,11R,1 HETNAM 2 OXT 5S,17R)-19-[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-H HETNAM 3 OXT YDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]-1,11,15,17 HETNAM 4 OXT -TETRAHYDROXY-12,12-DIMETHYL-15,17-DIOXIDO-6,10-DIOXO-1 HETNAM 5 OXT 4,16,18-TRIOXA-2-THIA-5,9-DIAZA-15,17-DIPHOSPHANONADEC- HETNAM 6 OXT 1-YL}-5-(2-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ET HETNAM 7 OXT HYL)-4-METHYL-1,3-THIAZOL-3-IUM FORMUL OXT C34 H55 N11 O24 P5 S2 1+ RESIDUE OXX 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD2 OD1 CONECT OD2 1 CG CONECT OD1 2 CG C2 CONECT C2 3 OD1 O3 C1 CONECT O3 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 1 C1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HO4 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO4 1 OXT END HET OXX 20 HETNAM OXX OXALYL-ASPARTYL ANHYDRIDE FORMUL OXX C6 H6 N1 O7 1- RESIDUE OXY 2 CONECT O1 1 O2 CONECT O2 1 O1 END HET OXY 2 HETNAM OXY OXYGEN MOLECULE FORMUL OXY O2 RESIDUE OXZ 21 CONECT C6 4 C5 O6 H1C1 H1C2 CONECT C5 4 C6 C4 O5 H2 CONECT C4 4 C5 C3 O4 H3 CONECT C3 4 C4 C2 O3 H4 CONECT C2 4 C3 N1 H5C1 H5C2 CONECT O6 2 C6 HA CONECT O5 2 C5 N1 CONECT O4 2 C4 HB CONECT O3 2 C3 HC CONECT N1 3 C2 O5 H1 CONECT H1C1 1 C6 CONECT H1C2 1 C6 CONECT H2 1 C5 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5C1 1 C2 CONECT H5C2 1 C2 CONECT HA 1 O6 CONECT HB 1 O4 CONECT HC 1 O3 CONECT H1 1 N1 END HET OXZ 21 HETNAM OXZ TETRAHYDROOXAZINE FORMUL OXZ C5 H11 N1 O4 RESIDUE OY0 45 CONECT CAA 4 CAM HAA HAAA H23 CONECT CAB 4 CAT HAB HABA HABB CONECT CAC 4 CAT HAC HACA HACB CONECT CAD 4 CAT HAD HADA HADB CONECT NAE 3 SAU HNAE HNAA CONECT OAF 1 CAP CONECT OAG 1 SAU CONECT OAH 1 SAU CONECT CAI 3 CAK CAQ HAI CONECT CAJ 3 CAL CAQ HAJ CONECT CAK 3 CAI CAR HAK CONECT CAL 3 CAJ CAR HAL CONECT CAM 4 CAA CAN HAM H24 CONECT CAN 4 CAM CAS HAN HANA CONECT NAO 3 CAP CAQ HNAO CONECT CAP 3 OAF NAO CAS CONECT CAQ 3 CAI CAJ NAO CONECT CAR 3 CAK CAL SAU CONECT CAS 4 CAN CAP CAT HAS CONECT CAT 4 CAB CAC CAD CAS CONECT SAU 4 NAE OAG OAH CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAO 1 NAO CONECT HAS 1 CAS CONECT H23 1 CAA CONECT H24 1 CAM END HET OY0 45 HETNAM OY0 (2S)-2-tert-butyl-N-(4-sulfamoylphenyl)pentanamide FORMUL OY0 C15 H24 N2 O3 S1 RESIDUE OYA 25 CONECT C14 4 C5 H141 H142 H143 CONECT C5 4 C14 C6 H51 H52 CONECT C6 4 C5 C11 H61 H62 CONECT C11 4 C6 C7 H111 H112 CONECT C7 4 C11 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 OAB H10 CONECT OAB 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 END HET OYA 25 HETSYN OYA OCTYL ALDEHYDE HETNAM OYA OCTANAL FORMUL OYA C8 H16 O1 RESIDUE OYJ 58 CONECT S1 4 N4 O19 O20 C33 CONECT C2 4 C3 C5 C8 H2 CONECT C3 4 C2 C7 C9 H3 CONECT N4 3 S1 C8 C9 CONECT C5 3 C2 N12 O23 CONECT N6 3 C10 C11 C21 CONECT C7 3 C3 N14 O24 CONECT C8 4 C2 N4 H81C H82C CONECT C9 4 C3 N4 H91C H92C CONECT C10 3 N6 C25 O27 CONECT C11 3 N6 C13 C28 CONECT N12 3 C5 C15 H12 CONECT C13 3 C11 C16 H13 CONECT N14 3 C7 C22 H14 CONECT C15 3 N12 C16 C29 CONECT C16 3 C13 C15 F34 CONECT C17 3 C18 C26 F35 CONECT C18 3 C17 C22 H18 CONECT O19 1 S1 CONECT O20 1 S1 CONECT C21 3 N6 C30 H21 CONECT C22 3 N14 C18 C36 CONECT O23 1 C5 CONECT O24 1 C7 CONECT C25 3 C10 C31 H25 CONECT C26 3 C17 C32 CL CONECT O27 1 C10 CONECT C28 3 C11 C29 H28 CONECT C29 3 C15 C28 H29 CONECT C30 3 C21 C31 H30 CONECT C31 3 C25 C30 H31 CONECT C32 3 C26 C36 H32 CONECT C33 4 S1 H331 H332 H333 CONECT F34 1 C16 CONECT F35 1 C17 CONECT C36 3 C22 C32 H36 CONECT CL 1 C26 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H12 1 N12 CONECT H21 1 C21 CONECT H14 1 N14 CONECT H25 1 C25 CONECT H13 1 C13 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H18 1 C18 CONECT H30 1 C30 CONECT H36 1 C36 CONECT H31 1 C31 CONECT H32 1 C32 END HET OYJ 58 HETNAM OYJ (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC HETNAM 2 OYJ ACID 3-[(4-CHLORO-3-FLUORO-PHENYL)-AMIDE] 4-{[2-FLUORO- HETNAM 3 OYJ 4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} FORMUL OYJ C24 H21 Cl1 F2 N4 O5 S1 RESIDUE OYL 26 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C N CB H1 CONECT N 3 CA H2 H3 CONECT CB 4 CA CG H5 H6 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 H7 CONECT NE2 3 CD2 CE1 CZ CONECT CE1 3 NE2 ND1 H8 CONECT ND1 2 CG CE1 CONECT CZ 4 NE2 CT H9 H10 CONECT CT 4 CZ H11 H12 H13 CONECT OXT 2 C HXT CONECT H1 1 CA CONECT H2 1 N CONECT H3 1 N CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CD2 CONECT H8 1 CE1 CONECT H9 1 CZ CONECT H10 1 CZ CONECT H11 1 CT CONECT H12 1 CT CONECT H13 1 CT CONECT HXT 1 OXT END HET OYL 26 HETNAM OYL 1-ethyl-L-histidine FORMUL OYL C8 H13 N3 O2 RESIDUE OYP 60 CONECT C1 3 C2 C6 H1 CONECT O1 2 C9 HO1 CONECT C2 3 C1 C3 C10 CONECT O2 1 C9 CONECT C3 3 C2 C4 H3 CONECT O3 2 C10 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 O1 O2 C8 CONECT C10 4 C2 O3 H10 H10A CONECT C11 4 O3 C12 H11 H11A CONECT C12 2 C11 C13 CONECT C13 2 C12 C14 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET OYP 60 HETNAM OYP 3-{4-[(tridec-2-yn-1-yloxy)methyl]phenyl}propanoic acid FORMUL OYP C23 H34 O3 RESIDUE OYQ 39 CONECT CAA 4 CAK HAA HAAA H19 CONECT CAB 4 CAR HAB HABA HABB CONECT NAC 3 SAS HNAC HNAA CONECT OAD 1 CAO CONECT OAE 1 SAS CONECT OAF 1 SAS CONECT CAG 3 CAI CAP HAG CONECT CAH 3 CAJ CAP HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 3 CAH CAQ HAJ CONECT CAK 4 CAA CAR HAK H20 CONECT CAL 4 CAM CAO HAL HALA CONECT CAM 4 CAL CAR HAM HAMA CONECT NAN 3 CAO CAP HNAN CONECT CAO 3 OAD CAL NAN CONECT CAP 3 CAG CAH NAN CONECT CAQ 3 CAI CAJ SAS CONECT CAR 4 CAB CAK CAM HAR CONECT SAS 4 NAC OAE OAF CAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAN 1 NAN CONECT HAR 1 CAR CONECT H19 1 CAA CONECT H20 1 CAK END HET OYQ 39 HETNAM OYQ (4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide FORMUL OYQ C13 H20 N2 O3 S1 RESIDUE OYS 34 CONECT NAA 3 SAT HNAA HNAB CONECT OAB 1 CAP CONECT OAC 1 SAT CONECT OAD 1 SAT CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAQ HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 3 CAL CAR HAJ CONECT CAK 3 CAM CAR HAK CONECT CAL 3 CAJ CAS HAL CONECT CAM 3 CAK CAS HAM CONECT CAN 4 CAP CAQ HAN HANA CONECT NAO 3 CAP CAR HNAO CONECT CAP 3 OAB CAN NAO CONECT CAQ 3 CAH CAI CAN CONECT CAR 3 CAJ CAK NAO CONECT CAS 3 CAL CAM SAT CONECT SAT 4 NAA OAC OAD CAS CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAO 1 NAO END HET OYS 34 HETNAM OYS 2-phenyl-N-(4-sulfamoylphenyl)acetamide FORMUL OYS C14 H14 N2 O3 S1 RESIDUE OZ2 117 CONECT P 4 O3G OP1 OP2 OP3 CONECT C1 3 O1 C2 O1G CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C1B 3 O1B C2B O2G CONECT O1B 1 C1B CONECT C1G 4 O1G C2G H1G H1GA CONECT O1G 2 C1 C1G CONECT C2B 4 C1B C3B H2B H2BA CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C1B C2G CONECT C3B 4 C2B C4B H3B H3BA CONECT C3G 4 C2G O3G H3G H3GA CONECT O3G 2 P C3G CONECT C4B 4 C3B C5B H4B H4BA CONECT C5B 4 C4B C6B H5B H5BA CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 4 C7B C9B H8B H8BA CONECT C9B 4 C8B CB0 H9B H9BA CONECT CB0 4 C9B CB1 HB0 HB0A CONECT CB1 4 CB0 CB2 HB1 HB1A CONECT CB2 4 CB1 CB3 HB2 HB2A CONECT CB3 4 CB2 HB3 HB3A HB3B CONECT CG1 4 CG2 OP3 HG1 HG1A CONECT CG2 4 CG1 OG2 CG3 HG2 CONECT OG2 2 CG2 HOG2 CONECT CG3 4 CG2 OG3 HG3 HG3A CONECT OG3 2 CG3 HOG3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P CG1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1G 1 C1G CONECT H1GA 1 C1G CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2G 1 C2G CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H3G 1 C3G CONECT H3GA 1 C3G CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT H8BA 1 C8B CONECT H9B 1 C9B CONECT H9BA 1 C9B CONECT HB0 1 CB0 CONECT HB0A 1 CB0 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HB3B 1 CB3 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG2 1 CG2 CONECT HOG2 1 OG2 CONECT HG3 1 CG3 CONECT HG3A 1 CG3 CONECT HOG3 1 OG3 CONECT HOP2 1 OP2 END HET OZ2 117 HETNAM OZ2 (2R)-3-{[(R)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)ph HETNAM 2 OZ2 osphoryl]oxy}-2-[(6Z)-tridec-6-enoyloxy]propyl (9Z)-oct HETNAM 3 OZ2 adec-9-enoate FORMUL OZ2 C37 H69 O10 P1 RESIDUE OZJ 31 CONECT OAD 1 CAF CONECT CAF 3 OAD CAP HAF CONECT CAP 3 CAF CAJ CAH CONECT CAJ 3 CAP CAQ HAJ CONECT CAH 3 CAP CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAQ HAI CONECT CAQ 3 CAJ CAI CAS CONECT CAS 3 CAQ NAM CAR CONECT NAM 3 CAS C4 HAM CONECT C4 3 NAM N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAB N1 CONECT NAB 3 C2 HAB1 HAB2 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 HAC1 HAC2 CONECT C5 3 C4 C6 CAR CONECT CAR 3 CAS C5 CAE CONECT CAE 2 CAR NAA CONECT NAA 1 CAE CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAM 1 NAM CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAC1 1 NAC CONECT HAC2 1 NAC END HET OZJ 31 HETNAM OZJ 2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimid HETNAM 2 OZJ ine-5-carbonitrile FORMUL OZJ C14 H10 N6 O1 RESIDUE OZR 40 CONECT C1 4 C2 C5 O7 H1 CONECT C2 4 C1 C3 O8 H2 CONECT C3 4 C2 O4 H3 H3A CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C6 H5 CONECT C6 3 C5 C9 H6 CONECT O7 2 C1 HO7 CONECT O8 2 C2 HO8 CONECT C9 3 C6 C10 H9 CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C10 C12 HN11 CONECT C12 3 N11 C13 O22 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 O21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N19 CONECT C18 3 C13 C17 H18 CONECT N19 3 C17 O23 O24 CONECT O20 2 C14 HO20 CONECT O21 2 C15 HO21 CONECT O22 1 C12 CONECT O23 1 N19 CONECT O24 1 N19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN11 1 N11 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HO20 1 O20 CONECT HO21 1 O21 END HET OZR 40 HETNAM OZR N-[(E)-3-[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]prop-2-en HETNAM 2 OZR yl]-2,3-dihydroxy-5-nitro-benzamide FORMUL OZR C14 H16 N2 O8 RESIDUE OZS 50 CONECT C1 4 C2 C5 O8 H1 CONECT C2 4 C1 C3 O9 H2 CONECT C3 4 C2 O4 N7 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C6 H5 CONECT C6 3 C5 C10 H6 CONECT N7 3 C3 C11 C12 CONECT O8 2 C1 HO8 CONECT O9 2 C2 HO9 CONECT C10 3 C6 C16 H10 CONECT C11 3 N7 N14 H11 CONECT C12 3 N7 C13 H12 CONECT C13 3 C12 N14 C15 CONECT N14 2 C11 C13 CONECT C15 4 C13 F29 F30 F31 CONECT C16 4 C10 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 C19 O28 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 O26 CONECT C21 3 C20 C22 O27 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 N25 CONECT C24 3 C19 C23 H24 CONECT N25 3 C23 O32 O33 CONECT O26 2 C20 HO26 CONECT O27 2 C21 HO27 CONECT O28 1 C18 CONECT F29 1 C15 CONECT F30 1 C15 CONECT F31 1 C15 CONECT O32 1 N25 CONECT O33 1 N25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HO26 1 O26 CONECT HO27 1 O27 END HET OZS 50 HETNAM OZS N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(trifluorome HETNAM 2 OZS thyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydro HETNAM 3 OZS xy-5-nitro-benzamide FORMUL OZS C18 H17 F3 N4 O8 RESIDUE OZT 17 CONECT O1 2 C2 C5 CONECT C2 4 O1 CA C7 H2 CONECT CA 4 C2 N C HA CONECT N 3 CA C5 HN CONECT C5 3 O1 N O6 CONECT O6 1 C5 CONECT C7 4 C2 H17 H27 H37 CONECT C 3 CA O OXT CONECT O 1 C CONECT H2 1 C2 CONECT HA 1 CA CONECT HN 1 N CONECT H17 1 C7 CONECT H27 1 C7 CONECT H37 1 C7 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET OZT 17 HETNAM OZT (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylic aci HETNAM 2 OZT d FORMUL OZT C5 H7 N1 O4 RESIDUE OZZ 50 CONECT C1 4 C2 C5 O8 H1 CONECT C2 4 C1 C3 O9 H2 CONECT C3 4 C2 O4 N7 H3 CONECT O4 2 C3 C5 CONECT C5 4 C1 O4 C6 H5 CONECT C6 3 C5 C10 H6 CONECT N7 3 C3 C26 C29 CONECT O8 2 C1 HO8 CONECT O9 2 C2 HO9 CONECT C10 3 C6 C11 H10 CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 C14 O23 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 O21 CONECT C16 3 C15 C17 O22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N20 CONECT C19 3 C14 C18 H19 CONECT N20 3 C18 O24 O25 CONECT O21 2 C15 HO21 CONECT O22 2 C16 HO22 CONECT O23 1 C13 CONECT O24 1 N20 CONECT O25 1 N20 CONECT C26 3 N7 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C30 O31 CONECT C29 3 N7 C30 H29 CONECT C30 3 C28 C29 H30 CONECT O31 1 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 END HET OZZ 50 HETNAM OZZ N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxopyridin-1 HETNAM 2 OZZ -yl)oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benz HETNAM 3 OZZ amide FORMUL OZZ C19 H19 N3 O9 RESIDUE P 44 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C6A H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6A 4 N2 C7A H6A1 H6A2 CONECT C7A 4 C6A C8A H7A1 H7A2 CONECT C8A 4 N1 C7A H8A1 H8A2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 N2 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A END HET P 44 HETNAM P 2'-DEOXY-N1,N2-PROPANO GUANOSINE MONOPHOSPHATE FORMUL P C13 H18 N5 O7 P1 RESIDUE P00 42 CONECT O23 2 P21 H1 CONECT P21 4 O23 O24 O22 O20 CONECT O24 2 P21 H2 CONECT O22 1 P21 CONECT O20 2 P21 C19 CONECT C19 4 O20 C5 H3 H4 CONECT C5 3 C19 C6 C4 CONECT C6 3 C5 N1 H5 CONECT N1 2 C6 C2 CONECT C2 3 N1 C7 C3 CONECT C7 4 C2 H6 H7 H8 CONECT C3 3 C2 O8 C4 CONECT O8 2 C3 H9 CONECT C4 3 C5 C3 C9 CONECT C9 3 C4 N10 H10 CONECT N10 2 C9 O11 CONECT O11 2 N10 C12 CONECT C12 4 O11 C13 H11 H12 CONECT C13 4 C12 C14 H13 H14 CONECT C14 4 C13 N16 C15 H15 CONECT N16 3 C14 H16 H17 CONECT C15 3 C14 O18 O17 CONECT O18 1 C15 CONECT O17 2 C15 H18 CONECT H1 1 O23 CONECT H2 1 O24 CONECT H3 1 C19 CONECT H4 1 C19 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 O8 CONECT H10 1 C9 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 N16 CONECT H17 1 N16 CONECT H18 1 O17 END HET P00 42 HETNAM P00 (2S)-2-azanyl-4-[(E)-[2-methyl-3-oxidanyl-5-(phosphonoo HETNAM 2 P00 xymethyl)pyridin-4-yl]methylideneamino]oxy-butanoic aci HETNAM 3 P00 d FORMUL P00 C12 H18 N3 O8 P1 RESIDUE P01 52 CONECT CL1 1 C5A CONECT C5A 3 CL1 C6A C4A CONECT C6A 3 C5A C1A H6A CONECT C1A 3 C6A C2A N6 CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C5A C3A H4A CONECT N6 3 C1A C6 HN6 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C4 3 C5 N9 N3 CONECT N9 3 C4 C10 C8 CONECT C10 4 N9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT C8 3 N7 N9 H8 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 N21 CONECT N1 2 C6 C2 CONECT N21 3 C2 C22 H21 CONECT C22 4 N21 C25 C23 H22 CONECT C25 4 C22 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 H24 CONECT H6A 1 C6A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H8 1 C8 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 END HET P01 52 HETSYN P01 PURVALANOL A HETNAM P01 2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL HETNAM 2 P01 }AMINO)-3-METHYLBUTAN-1-OL FORMUL P01 C19 H25 Cl1 N6 O1 RESIDUE P03 37 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 H2 H2A CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H3 H3A CONECT O3 2 C5 C6 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C8 C9 CONECT C5 4 O3 C4 H5 H5A CONECT O5 2 C10 HO5 CONECT C6 4 O3 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 O4 C7 H8 H8A CONECT C9 4 O4 C10 H9 H9A CONECT C10 4 O5 C9 H10 H10A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET P03 37 HETNAM P03 2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol FORMUL P03 C10 H22 O5 RESIDUE P04 48 CONECT N01 2 C02 N05 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C33 CONECT C04 3 C03 N05 N06 CONECT N05 3 N01 C04 C09 CONECT N06 2 C04 C07 CONECT C07 3 N06 N08 N17 CONECT N08 2 C07 C09 CONECT C09 3 N05 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 4 N10 C12 C13 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C11 C12 H13 H13A CONECT N17 3 C07 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT N27 3 C20 C28 HN27 CONECT C28 3 N27 O29 C30 CONECT O29 1 C28 CONECT C30 4 C28 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C03 C32 H33 H33A CONECT H02 1 C02 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 END HET P04 48 HETNAM P04 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azen HETNAM 2 P04 ometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacy HETNAM 3 P04 clohexadecin-8(9H)-one FORMUL P04 C19 H21 N7 O1 RESIDUE P05 50 CONECT N21 3 C8 HN21 HN2A CONECT C8 4 N21 C9 C7 H8 CONECT C9 3 C8 O25 N22 CONECT O25 1 C9 CONECT C7 4 C8 C4 H7 H7A CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C5 3 C4 C6 H5 CONECT C2 3 C3 C1 H2 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT N22 3 C9 C13 C10 CONECT C13 4 N22 C14 C12 H13 CONECT C14 3 C13 O26 N23 CONECT O26 1 C14 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 N22 C11 H10 H10A CONECT C15 4 C16 N23 H15 H15A CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N24 H18 CONECT C19 3 C20 N24 H19 CONECT C20 3 C16 C19 H20 CONECT N23 3 C14 C15 HN23 CONECT N24 2 C18 C19 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN23 1 N23 END HET P05 50 HETNAM P05 D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide FORMUL P05 C20 H24 N4 O2 RESIDUE P08 51 CONECT CAN 4 CAL NBA HAN1 HAN2 CONECT CAL 4 CAN OAQ HAL1 HAL2 CONECT OAQ 2 CAL CAM CONECT CAM 4 OAQ CAO HAM1 HAM2 CONECT CAO 4 CAM NBA HAO1 HAO2 CONECT NBA 3 CAN CAO CAU CONECT CAU 3 NBA CAJ OAR CONECT CAJ 3 CAU CAW HAJ CONECT CAW 3 CAJ OAC CAX CONECT OAC 1 CAW CONECT OAR 2 CAU CAY CONECT CAY 3 OAR CAX CAV CONECT CAX 3 CAW CAY CAK CONECT CAK 3 CAX CAS HAK CONECT CAS 3 CAK CAA CAI CONECT CAA 4 CAS HAA1 HAA2 HAA3 CONECT CAI 3 CAS CAV HAI CONECT CAV 3 CAY CAI CAZ CONECT CAZ 4 CAV CAB NAP HAZ CONECT CAB 4 CAZ HAB1 HAB2 HAB3 CONECT NAP 3 CAZ CAT HAP CONECT CAT 3 NAP CAG CAH CONECT CAG 3 CAT CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAT CAF HAH CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI 1 CAI CONECT HAZ 1 CAZ CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAP 1 NAP CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF END HET P08 51 HETNAM P08 PIK-108 FORMUL P08 C22 H24 N2 O3 RESIDUE P09 46 CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAB 4 CAV HAB HABA HABB CONECT OAC 2 CAS HOAC CONECT OAD 1 CAT CONECT OAE 1 CAS CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAZ HAH CONECT CAI 3 CAG CBA HAI CONECT CAJ 3 CAM CAU HAJ CONECT CAK 3 CAN CAW HAK CONECT CAL 3 CAO CAW HAL CONECT CAM 3 CAJ CAY HAM CONECT CAN 3 CAK CAX HAN CONECT CAO 3 CAL CAX HAO CONECT CAP 3 CAV CAY HAP CONECT NAQ 3 CAT CAW HNAQ CONECT OAR 2 CAX CAY CONECT CAS 3 OAC OAE CAZ CONECT CAT 3 OAD NAQ CBA CONECT CAU 3 CAA CAJ CAV CONECT CAV 3 CAB CAP CAU CONECT CAW 3 CAK CAL NAQ CONECT CAX 3 CAN CAO OAR CONECT CAY 3 CAM CAP OAR CONECT CAZ 3 CAH CAS CBA CONECT CBA 3 CAI CAT CAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HNAQ 1 NAQ END HET P09 46 HETSYN P09 BPH-1299 HETNAM P09 2-{[4-(3,4-dimethylphenoxy)phenyl]carbamoyl}benzoic aci HETNAM 2 P09 d FORMUL P09 C22 H19 N1 O4 RESIDUE P0A 25 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAG HB HBA CONECT OAB 1 CAJ CONECT OAD 2 CAJ HOAD CONECT CAF 4 CAG CAH HAF HAFA CONECT CAG 4 CB CAF HAG HAGA CONECT CAH 4 CAF CAJ HAH HAHA CONECT CAJ 3 OAB OAD CAH CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HOXT 1 OXT END HET P0A 25 HETNAM P0A (2R)-2-aminoheptanedioic acid FORMUL P0A C7 H13 N1 O4 RESIDUE P0C 35 CONECT C14 3 C13 C15 C19 CONECT C16 3 C17 C15 N18 CONECT C17 4 C16 H1 H2 H3 CONECT O01 2 C02 H4 CONECT C02 4 O01 C03 C08 H5 CONECT C03 4 C02 C04 O06 H6 CONECT C04 4 C03 O05 H7 H8 CONECT O05 2 C04 H9 CONECT O06 2 C03 C07 CONECT C07 4 O06 C08 N10 H10 CONECT C08 4 C02 C07 O09 H11 CONECT O09 2 C08 H12 CONECT N10 3 C07 C11 C19 CONECT C11 3 N10 N12 O20 CONECT N12 2 C11 C13 CONECT C13 3 C14 N12 N18 CONECT C15 3 C14 C16 H14 CONECT N18 3 C16 C13 H15 CONECT C19 3 C14 N10 H16 CONECT O20 1 C11 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 O01 CONECT H5 1 C02 CONECT H6 1 C03 CONECT H7 1 C04 CONECT H8 1 C04 CONECT H9 1 O05 CONECT H10 1 C07 CONECT H11 1 C08 CONECT H12 1 O09 CONECT H14 1 C15 CONECT H15 1 N18 CONECT H16 1 C19 END HET P0C 35 HETSYN P0C 6-Methyl-3-(beta-D-2-ribofuranosyl)pyrrolo[2,3-d] pyrim HETSYN 2 P0C idin-2-one HETNAM P0C 6-methyl-3-(beta-D-ribofuranosyl)-3,7-dihydro-2H-pyrrol HETNAM 2 P0C o[2,3-d]pyrimidin-2-one FORMUL P0C C12 H15 N3 O5 RESIDUE P0D 41 CONECT O2 2 C H1 CONECT C 3 O2 O1 C2' CONECT O1 1 C CONECT C2' 4 C C1' C3' H2 CONECT C1' 4 C2' P1 H3 H4 CONECT P1 4 C1' O1P C1 O2P CONECT O1P 1 P1 CONECT C2 4 C1 H5 H6 H7 CONECT C1 4 P1 C2 N1 H8 CONECT N1 3 C1 H9 H10 CONECT O2P 2 P1 P2 CONECT P2 4 O2P O4P O3P O5P CONECT O4P 2 P2 H12 CONECT O3P 2 P2 H13 CONECT O5P 1 P2 CONECT C3' 4 C2' C31 H14 H15 CONECT C31 3 C3' C33 C32 CONECT C33 3 C31 C35 H16 CONECT C35 3 C33 C36 H17 CONECT C36 3 C35 C34 H18 CONECT C34 3 C36 C32 H19 CONECT C32 3 C31 C34 H20 CONECT H1 1 O2 CONECT H2 1 C2' CONECT H3 1 C1' CONECT H4 1 C1' CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 C1 CONECT H9 1 N1 CONECT H10 1 N1 CONECT H12 1 O4P CONECT H13 1 O3P CONECT H14 1 C3' CONECT H15 1 C3' CONECT H16 1 C33 CONECT H17 1 C35 CONECT H18 1 C36 CONECT H19 1 C34 CONECT H20 1 C32 END HET P0D 41 HETNAM P0D (2S)-3-[(S)-[(1R)-1-aminoethyl](phosphonooxy)phosphoryl HETNAM 2 P0D ]-2-benzylpropanoic acid FORMUL P0D C12 H19 N1 O7 P2 RESIDUE P0E 122 CONECT O1 2 C2 C11 CONECT C2 4 O1 C3 C4 H2 CONECT C3 4 C2 O5 H31A H32A CONECT C4 4 C2 O6 H41 H42 CONECT O5 2 C3 C13 CONECT O6 2 C4 P8 CONECT O7 1 P8 CONECT P8 4 O6 O7 O9 O10 CONECT O9 2 P8 HO9 CONECT O10 2 P8 C47 CONECT C11 3 O1 O12 C15 CONECT O12 1 C11 CONECT C13 3 O5 O14 C24 CONECT O14 1 C13 CONECT C15 4 C11 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C34 H23 CONECT C24 4 C13 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 4 C32 C35 H331 H332 CONECT C34 4 C23 C42 H341 H342 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 H411 H412 H413 CONECT C42 4 C34 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 H461 H462 H463 CONECT C47 4 O10 C48 H471 H472 CONECT C48 4 C47 O49 H481 H482 CONECT O49 2 C48 H49 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO9 1 O9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H49 1 O49 END HET P0E 122 HETSYN P0E (2S)-2-[(9E)-HEXADEC-9-ENOYLOXY]-3-{[HYDROXY(2-HYDROXYE HETSYN 2 P0E THOXY)PHOSPHORYL]OXY}PROPYL (9E)-OCTADEC-9-ENOATE HETNAM P0E PHOSPHATIDYL ETHANOL FORMUL P0E C39 H73 O9 P1 RESIDUE P0G 53 CONECT CAA 4 CAT HAA HAAA HAAB CONECT CAB 4 CBA HAB HABA HABB CONECT CAC 4 CBA HAC HACA HACB CONECT OAD 1 CAS CONECT OAE 2 CAU HOAE CONECT OAF 2 CAZ HOAF CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAJ HAH CONECT CAI 3 CAG CAT HAI CONECT CAJ 3 CAH CAV HAJ CONECT CAK 3 CAL CAU HAK CONECT CAL 3 CAK CAW HAL CONECT CAM 4 OAR CAS HAM HAMA CONECT CAN 4 NAP CAZ HAN HANA CONECT CAO 4 CAV CBA HAO HAOA CONECT NAP 3 CAN CBA HNAP CONECT NAQ 3 CAS CAX HNAQ CONECT OAR 2 CAM CAY CONECT CAS 3 OAD CAM NAQ CONECT CAT 3 CAA CAI CAV CONECT CAU 3 OAE CAK CAX CONECT CAV 3 CAJ CAO CAT CONECT CAW 3 CAL CAY CAZ CONECT CAX 3 NAQ CAU CAY CONECT CAY 3 OAR CAW CAX CONECT CAZ 4 OAF CAN CAW HAZ CONECT CBA 4 CAB CAC CAO NAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HNAQ 1 NAQ CONECT HAZ 1 CAZ END HET P0G 53 HETNAM P0G 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino} HETNAM 2 P0G -1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one FORMUL P0G C21 H26 N2 O4 RESIDUE P0H 40 CONECT C1 3 O1 O2 N1 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H2 H2A CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N1 3 C1 CA1 HN1 CONECT CA1 4 N1 C9 HA1 HA1A CONECT C9 3 CA1 O3 N CONECT O3 1 C9 CONECT N 3 C9 CA CD CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 N CG HD HDA CONECT OXT 2 C HOXT CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HOXT 1 OXT END HET P0H 40 HETNAM P0H N-[(benzyloxy)carbonyl]glycyl-L-proline FORMUL P0H C15 H18 N2 O5 RESIDUE P0L 43 CONECT C 3 O C4 OXT CONECT N 3 C3 H H2 CONECT O 1 C CONECT P1 4 O2 O3 C3 O4 CONECT C2 3 C7 C14 H1 CONECT O2 1 P1 CONECT O3 2 P1 H3 CONECT C3 4 N P1 C5 H4 CONECT C4 4 C O4 C6 H5 CONECT O4 2 P1 C4 CONECT C5 4 C3 C8 H6 H7 CONECT C6 4 C4 C9 H8 H9 CONECT C7 3 C2 C10 H10 CONECT C8 4 C5 C11 C12 H11 CONECT C9 3 C6 C10 C13 CONECT C10 3 C7 C9 H12 CONECT C11 4 C8 H13 H14 H15 CONECT C12 4 C8 H16 H17 H18 CONECT C13 3 C9 C14 H19 CONECT C14 3 C2 C13 H20 CONECT H 1 N CONECT H1 1 C2 CONECT H3 1 O3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C14 CONECT OXT 2 C HXT CONECT H2 1 N CONECT HXT 1 OXT END HET P0L 43 HETNAM P0L (2S)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosp HETNAM 2 P0L horyl]oxy}-3-phenylpropanoic acid FORMUL P0L C14 H22 N1 O5 P1 RESIDUE P0P 29 CONECT O3 2 C3 HO3 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 O3 C2 C4 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 O4A O4B H4A CONECT O4A 2 C4A H1 CONECT O4B 2 C4A H4B CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4A 1 C4A CONECT H1 1 O4A CONECT H4B 1 O4B CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H2P 1 O2P CONECT H3P 1 O3P END HET P0P 29 HETNAM P0P [4-(DIHYDROXYMETHYL)-5-HYDROXY-6-METHYLPYRIDIN-3-YL]MET HETNAM 2 P0P HYL DIHYDROGEN PHOSPHATE FORMUL P0P C8 H12 N1 O7 P1 RESIDUE P0Y 58 CONECT N 3 CA1 H H2 CONECT CA1 4 N CC CB1 HA1 CONECT CC 4 CA1 O1 CM HC CONECT O1 2 CC HOR CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 CC N11 HM1 HM2 CONECT N11 3 CM C21 C61 CONECT C21 4 N11 C31 C H1 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 S H41 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N11 C51 H61 H62 CONECT C 3 C21 O OXT CONECT O 1 C CONECT N12 2 C22 C62 CONECT C22 3 N12 C32 H21 CONECT C32 3 C22 C42 CE CONECT C42 3 C32 C52 H42 CONECT C52 3 C42 C62 H53 CONECT C62 3 N12 C52 H63 CONECT CE 4 C32 S H11 H2A CONECT S 2 C41 CE CONECT H 1 N CONECT HA1 1 CA1 CONECT HC 1 CC CONECT HOR 1 O1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT H1 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H21 1 C22 CONECT H42 1 C42 CONECT H53 1 C52 CONECT H63 1 C62 CONECT H11 1 CE CONECT H2A 1 CE CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET P0Y 58 HETNAM P0Y (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-[ HETNAM 2 P0Y (pyridin-3-ylmethyl)sulfanyl]piperidine-2-carboxylic ac HETNAM 3 P0Y id FORMUL P0Y C22 H29 N3 O3 S1 RESIDUE P10 64 CONECT C12 3 C2 O13 C14 CONECT C2 4 C12 O1 H021 H022 CONECT O1 2 C2 H01 CONECT O13 1 C12 CONECT C14 4 C12 C15 N23 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N23 3 C14 C24 H23 CONECT C24 3 N23 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C27 N34 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT N34 3 C26 C35 H34 CONECT C35 3 N34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 C38 CONECT C38 4 O37 C39 H381 H382 CONECT C39 3 C38 C40 C44 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 N43 H42 CONECT N43 2 C42 C44 CONECT C44 3 C39 N43 H44 CONECT H021 1 C2 CONECT H022 1 C2 CONECT H01 1 O1 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 N23 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 N34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H44 1 C44 END HET P10 64 HETNAM P10 [1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-PHENY HETNAM 2 P10 L-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER FORMUL P10 C27 H29 N3 O5 RESIDUE P11 122 CONECT C2 3 N3 N2 C1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 N2 H5 CONECT N2 3 C2 C5 C3 CONECT C3 4 N2 H31 H32A H33 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C9 HN1 CONECT C7 3 C8 N5 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 C9 N5 H10 CONECT N5 3 C7 C10 C11 CONECT C11 4 N5 H111 H112 H113 CONECT C6 3 C7 O2 N4 CONECT O2 1 C6 CONECT N4 3 C6 C13 HN4 CONECT C13 4 N4 C14 H131 H132 CONECT C14 4 C13 C12 H141 H142 CONECT C12 3 C14 O3 N6 CONECT O3 1 C12 CONECT N6 3 C12 C18 HN6 CONECT C16 3 N9 N8 C15 CONECT N9 2 C16 C18 CONECT C18 3 N6 N9 C19 CONECT C19 3 C18 N8 H19 CONECT N8 3 C16 C19 C17 CONECT C17 4 N8 H171 H172 H173 CONECT C15 3 C16 O4 N7 CONECT O4 1 C15 CONECT N7 3 C15 C21 HN7 CONECT C21 4 N7 C22 H211 H212 CONECT C22 4 C21 C20 H221 H222 CONECT C20 3 C22 O5 N10 CONECT O5 1 C20 CONECT N10 3 C20 C26 H10N CONECT C24 3 N13 N12 C23 CONECT N13 2 C24 C26 CONECT C26 3 N10 N13 C27 CONECT C27 3 C26 N12 H27 CONECT N12 3 C24 C27 C25 CONECT C25 4 N12 H251 H252 H253 CONECT C23 3 C24 O6 N11 CONECT O6 1 C23 CONECT N11 3 C23 C31 H11N CONECT C29 3 C30 N15 C28 CONECT C30 3 C29 C31 H30 CONECT C31 3 N11 C30 C32 CONECT C32 3 C31 N15 H32 CONECT N15 3 C29 C32 C33 CONECT C33 4 N15 H331 H332 H333 CONECT C28 3 C29 O7 N14 CONECT O7 1 C28 CONECT N14 3 C28 C35 H14N CONECT C35 4 N14 C36 H351 H352 CONECT C36 4 C35 C34 H361 H362 CONECT C34 3 C36 O8 N16 CONECT O8 1 C34 CONECT N16 3 C34 C37 H16N CONECT C37 4 N16 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 N17 H391 H392 CONECT N17 4 C39 C40 C41 H17N CONECT C40 4 N17 H401 H402 H403 CONECT C41 4 N17 H411 H412 H413 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN4 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN6 1 N6 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN7 1 N7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H10N 1 N10 CONECT H27 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H11N 1 N11 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H14N 1 N14 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H16N 1 N16 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H17N 1 N17 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET P11 122 HETNAM P11 IMIDAZOLE-PYRROLE-BETA ALANINE-IMIDAZOLE-BETA ALANINE-I HETNAM 2 P11 MIDAZOLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE FORMUL P11 C41 H56 N17 O8 1+ RESIDUE P12 52 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 OA1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 CA CONECT C1 3 C2 C6 OA CONECT C6 3 C5 C1 H6 CONECT OA 2 C1 CB CONECT CB 4 OA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 4 CD HE1 HE2 HE3 CONECT CG1 4 CD1 NB HG11 HG12 CONECT CD1 4 CG1 NE1 HD11 HD12 CONECT NE1 3 CD1 CD2 CZ CONECT CD2 4 NE1 CG2 HD21 HD22 CONECT CG2 4 CD2 NB HG21 HG22 CONECT NB 4 CG1 CG2 CA HB CONECT CA 4 C2 NB HA1 HA2 CONECT CZ 3 NE1 NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT OA1 2 C4 CB1 CONECT CB1 4 OA1 HB11 HB12 HB3 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 NE CONECT HE2 1 NE CONECT HE3 1 NE CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HB 1 NB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB3 1 CB1 END HET P12 52 HETSYN P12 RBT205 INHIBITOR HETNAM P12 4-[AMINO(IMINO)METHYL]-1-[2-(3-AMMONIOPROPOXY)-5-METHOX HETNAM 2 P12 YBENZYL]PIPERAZIN-1-IUM FORMUL P12 C16 H29 N5 O2 2+ RESIDUE P13 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C51 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CA1 CONECT C5 3 C4 C6 O CONECT C6 3 C1 C5 H6 CONECT N 3 CB HN1A HN2 CONECT CB 4 N CA HB1 HB2 CONECT CA 4 CB C HA1 HA2 CONECT C 4 CA O HC1 HC2 CONECT O 2 C5 C CONECT CA1 4 C4 NB HA11 HA12 CONECT NB 3 CA1 CG HB11 CONECT CG 4 NB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CH1 CH2 CONECT CH1 4 NE CI1 HH11 HH12 CONECT CI1 4 CH1 NJ HI11 HI12 CONECT NJ 3 CI1 CI2 HJ1 CONECT CI2 4 NJ CH2 HI21 HI22 CONECT CH2 4 NE CI2 HH21 HH22 CONECT N1 3 C21 C81 HN1 CONECT C21 3 N1 C31 H2 CONECT C31 3 C21 C91 H31 CONECT C41 3 C51 C91 H4 CONECT C51 3 C2 C41 C61 CONECT C61 3 C51 C71 H61 CONECT C71 3 C61 C81 H7 CONECT C81 3 N1 C71 C91 CONECT C91 3 C31 C41 C81 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN1A 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 NB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HI11 1 CI1 CONECT HI12 1 CI1 CONECT HJ1 1 NJ CONECT HI21 1 CI2 CONECT HI22 1 CI2 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HN1 1 N1 CONECT H2 1 C21 CONECT H31 1 C31 CONECT H4 1 C41 CONECT H61 1 C61 CONECT H7 1 C71 END HET P13 63 HETSYN P13 RBT550 INHIBITOR HETNAM P13 N-[2-(3-AMINOPROPOXY)-5-(1H-INDOL-5-YL)BENZYL]-N-(2-PIP HETNAM 2 P13 ERAZIN-1-YLETHYL)AMINE FORMUL P13 C24 H33 N5 O1 RESIDUE P14 56 CONECT C1 3 C2 C6 OA CONECT C2 3 C1 C3 CA CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT OA 2 C1 CB CONECT CB 4 OA CG HB1 HB2 CONECT CG 4 CB ND HG1 HG2 CONECT ND 3 CG CE HD CONECT CE 3 ND NZ1 NZ2 CONECT NZ1 3 CE HZ11 HZ12 CONECT NZ2 3 CE HZ21 HZ22 CONECT CA 4 C2 NB HA1 HA2 CONECT NB 3 CA CG1 HB11 CONECT CG1 4 NB CD HG11 HG12 CONECT CD 4 CG1 CE1 HD1 HD2 CONECT CE1 4 CD CZ HE1 HE2 CONECT CZ 4 CE1 NH HZ1 HZ2 CONECT NH 3 CZ CI HH CONECT CI 3 NH NJ1 NJ2 CONECT NJ1 3 CI HJ11 HJ12 CONECT NJ2 3 CI HJ21 HJ22 CONECT O1 2 C4 C11 CONECT C11 4 O1 H11 H12 H13 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD 1 ND CONECT HZ11 1 NZ1 CONECT HZ12 1 NZ1 CONECT HZ21 1 NZ2 CONECT HZ22 1 NZ2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB11 1 NB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE1 CONECT HE2 1 CE1 CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT HH 1 NH CONECT HJ11 1 NJ1 CONECT HJ12 1 NJ1 CONECT HJ21 1 NJ2 CONECT HJ22 1 NJ2 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 END HET P14 56 HETSYN P14 RBT203 INHIBITOR HETNAM P14 N-[2-(2-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]MET HETNAM 2 P14 HYL}-4-METHOXYPHENOXY)ETHYL]GUANIDINE FORMUL P14 C16 H31 N7 O2 2+ RESIDUE P15 48 CONECT C13 4 O6 H131 H132 H133 CONECT O6 2 C13 C12 CONECT C12 4 O6 C11 H121 H122 CONECT C11 4 C12 O5 H111 H112 CONECT O5 2 C11 C10 CONECT C10 4 O5 C9 H101 H102 CONECT C9 4 C10 O4 H91 H92 CONECT O4 2 C9 C8 CONECT C8 4 O4 C7 H81 H82 CONECT C7 4 C8 O3 H71 H72 CONECT O3 2 C7 C6 CONECT C6 4 O3 C5 H61 H62 CONECT C5 4 C6 O2 H51 H52 CONECT O2 2 C5 C4 CONECT C4 4 O2 C3 H41 H42 CONECT C3 4 C4 O1 H31 H32 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H21 H22 CONECT C1 4 C2 OXT H11 H12 CONECT OXT 2 C1 HOXT CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HOXT 1 OXT END HET P15 48 HETNAM P15 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL FORMUL P15 C13 H28 O7 RESIDUE P16 45 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N9 C8 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N11 N15 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 C16 C14 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 O21 N19 CONECT O21 1 C18 CONECT N19 3 C18 C14 C20 CONECT C14 3 C13 N19 N15 CONECT N15 2 C10 C14 CONECT C20 4 N19 H201 H202 H203 CONECT C22 3 C17 C27 C23 CONECT C27 3 C22 CL28 C26 CONECT CL28 1 C27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 CL29 CONECT CL29 1 C23 CONECT C8 3 C3 C7 H8 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H8 1 C8 END HET P16 45 HETSYN P16 PD166326 HETNAM P16 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMIN HETNAM 2 P16 O}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE FORMUL P16 C21 H16 Cl2 N4 O2 RESIDUE P17 45 CONECT S2 2 C3 C1 CONECT C3 3 S2 C8 C4 CONECT C8 3 C3 C7 H10 CONECT C7 3 C8 N9 C6 CONECT N9 3 C7 C10 H1 CONECT C10 3 N9 N15 N11 CONECT N15 2 C10 C14 CONECT C14 3 N15 N19 C13 CONECT N19 3 C14 C20 C18 CONECT C20 4 N19 H4 H5 H6 CONECT C18 3 N19 O21 C17 CONECT O21 1 C18 CONECT C17 3 C18 C22 C16 CONECT C22 3 C17 C27 C23 CONECT C27 3 C22 C26 CL2 CONECT CL1 1 C23 CONECT C26 3 C27 C25 H7 CONECT C25 3 C26 C24 H8 CONECT C24 3 C25 C23 H9 CONECT C23 3 C22 CL1 C24 CONECT CL2 1 C27 CONECT C16 3 C17 C13 H3 CONECT C13 3 C14 C16 C12 CONECT C12 3 C13 N11 H2 CONECT N11 2 C10 C12 CONECT C6 3 C7 C5 H16 CONECT C5 3 C6 C4 H15 CONECT C4 3 C3 C5 H14 CONECT C1 4 S2 H11 H12 H13 CONECT H10 1 C8 CONECT H1 1 N9 CONECT H4 1 C20 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C26 CONECT H8 1 C25 CONECT H9 1 C24 CONECT H3 1 C16 CONECT H2 1 C12 CONECT H16 1 C6 CONECT H15 1 C5 CONECT H14 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET P17 45 HETSYN P17 PD173955 HETNAM P17 6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PH HETNAM 2 P17 ENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE FORMUL P17 C21 H16 Cl2 N4 O1 S1 RESIDUE P18 21 CONECT O 1 C CONECT C 3 O C1 C3 CONECT C1 4 C C2 H11C H12C CONECT C2 4 C1 OXT H21C H22C CONECT C3 3 C C8 C4 CONECT C8 3 C3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT OXT 2 C2 HXT CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HXT 1 OXT CONECT H8 1 C8 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 END HET P18 21 HETNAM P18 3-hydroxy-1-phenylpropan-1-one FORMUL P18 C9 H10 O2 RESIDUE P19 37 CONECT N01 2 C02 N05 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 N05 N06 CONECT N05 3 N01 C04 C09 CONECT N06 2 C04 C07 CONECT C07 3 N06 N08 N17 CONECT N08 2 C07 C09 CONECT C09 3 N05 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C07 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H02 1 C02 CONECT H03 1 C03 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET P19 37 HETNAM P19 N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE FORMUL P19 C17 H14 N6 RESIDUE P1A 77 CONECT C5 4 C10 C4 C6 H5 CONECT C10 4 C5 C1 C9 C19 CONECT C1 4 C10 C2 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C5 C3 H41 H42 CONECT C9 4 C10 C11 C8 H9 CONECT C19 4 C10 H191 H192 H193 CONECT C11 4 C9 C12 H111 H112 CONECT C8 3 C9 C14 C7 CONECT C12 4 C11 C13 H121 H122 CONECT C14 4 C8 C13 O14 C15 CONECT C13 4 C12 C14 C18 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C17 4 C13 C20 C16 H17 CONECT O14 2 C14 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C20 4 C17 C22 O20 C21 CONECT C16 4 C17 C15 H161 H162 CONECT C22 4 C20 O22 C23 H22 CONECT O20 2 C20 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C6 3 C5 C7 O6 CONECT C7 3 C8 C6 H7 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT O22 2 C22 H1 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O6 1 C6 CONECT H5 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H9 1 C9 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H17 1 C17 CONECT H14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H22 1 C22 CONECT H20 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H7 1 C7 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H1 1 O22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET P1A 77 HETSYN P1A PONASTERONE A, 25-DEOXYECDYSTERONE, 25-DEOXY-20-HYDROXY HETSYN 2 P1A ECDYSONE, HETNAM P1A 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE FORMUL P1A C27 H44 O6 RESIDUE P1B 45 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H3 CONECT C5 4 C4 S1 C6 H5 CONECT S1 2 C5 C2 CONECT C2 3 N3 S1 O2 CONECT O2 1 C2 CONECT C6 4 C5 C7 H61C H62C CONECT C21 3 C20 C22 H21 CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 O13 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT O13 2 C10 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 C17 H151 H152 CONECT C24 4 C23 H241 H242 H243 CONECT C23 4 C24 C20 H231 H232 CONECT C20 3 C21 C23 C19 CONECT C19 3 C20 N18 H19 CONECT N18 2 C19 C17 CONECT C22 3 C21 C17 H22 CONECT C17 3 C15 N18 C22 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H19 1 C19 END HET P1B 45 HETSYN P1B PIOGLITAZONE HETNAM P1B (5R)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-th HETNAM 2 P1B iazolidine-2,4-dione FORMUL P1B C19 H20 N2 O3 S1 RESIDUE P1C 43 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 N29 S H16 CONECT O18 1 C13 CONECT O19 1 C1 CONECT O20 2 C1 H20 CONECT N29 3 C13 C16 C30 CONECT C30 3 N29 C31 C32 CONECT C31 3 C30 O42 O43 CONECT C32 3 C30 C33 C37 CONECT C33 4 C32 H331 H332 H333 CONECT C37 4 C32 S H371 H372 CONECT O42 2 C31 H421 CONECT O43 1 C31 CONECT S 2 C16 C37 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H16 1 C16 CONECT H20 1 O20 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H421 1 O42 END HET P1C 43 HETNAM P1C DEACETOXYCEPHALOSPORIN-C FORMUL P1C C14 H19 N3 O6 S1 RESIDUE P1D 41 CONECT O3 2 P HO3 CONECT P 4 O3 O4 O2 C1P CONECT O4 2 P HO4 CONECT O2 1 P CONECT C1P 4 P C1 H1P1 H1P2 CONECT C1 4 C1P O3' O2' H1 CONECT O3' 2 C1 C3' CONECT O2' 2 C1 C2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' C9 H1' CONECT C9 3 C1' C8 C4 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C4 C6 CONECT C4 3 C9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H1 1 C1 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN7 1 N7 CONECT H2 1 C2 CONECT HN1 1 N1 END HET P1D 41 HETSYN P1D 9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE HETNAM P1D ((2S,3AS,4R,6S)-4-(HYDROXYMETHYL)-6-(4-OXO-4,5-DIHYDRO- HETNAM 2 P1D 3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-TETRAHYDROFURO[3,4-D][ HETNAM 3 P1D 1,3]DIOXOL-2-YL)METHYLPHOSPHONIC ACID FORMUL P1D C13 H16 N3 O8 P1 RESIDUE P1E 56 CONECT C4 3 N7 C5 C3 CONECT C6 3 C5 C1 H6 CONECT C9 3 N14 N10 N7 CONECT C13 3 C12 N14 H13 CONECT F22 1 C15 CONECT C15 4 F22 F16 F21 C12 CONECT F16 1 C15 CONECT F21 1 C15 CONECT C12 3 C13 C15 C11 CONECT N14 2 C9 C13 CONECT C11 3 C12 N8 N10 CONECT N8 3 C11 C25 HN8 CONECT C25 4 N8 C28 C24 H25 CONECT C28 4 C25 C31 H28 H28A CONECT C31 4 C28 C27 H31 H31A CONECT C27 4 C31 C24 H27 H27A CONECT C24 4 C25 C27 N26 H24 CONECT N26 3 C24 C30 C29 CONECT C30 4 N26 H30 H30A H30B CONECT C29 4 N26 H29 H29A H29B CONECT N10 2 C9 C11 CONECT N7 3 C4 C9 HN7 CONECT C5 3 C4 C6 H5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 S18 CONECT S18 4 C1 O19 O20 N17 CONECT O19 1 S18 CONECT O20 1 S18 CONECT N17 3 S18 C23 HN17 CONECT C23 4 N17 H23 H23A H23B CONECT H6 1 C6 CONECT H13 1 C13 CONECT HN8 1 N8 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN7 1 N7 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN17 1 N17 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET P1E 56 HETNAM P1E 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-( HETNAM 2 P1E trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesu HETNAM 3 P1E lfonamide FORMUL P1E C19 H25 F3 N6 O2 S1 RESIDUE P1F 44 CONECT O17 2 C6 H17 CONECT C6 3 O17 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C16 C3 CONECT C16 4 C2 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 O7 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 NAB CONECT NAB 3 C13 HAB1 HAB2 CONECT H17 1 O17 CONECT H1 1 C1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET P1F 44 HETNAM P1F 2-(2-azanylphenoxy)-5-hexyl-phenol FORMUL P1F C18 H23 N1 O2 RESIDUE P1G 42 CONECT O3 2 P HO3 CONECT P 4 O3 O4 O2 C1P CONECT O4 2 P HO4 CONECT O2 1 P CONECT C1P 4 P C1 H1P1 H1P2 CONECT C1 4 C1P O3' O2' H1 CONECT O3' 2 C1 C3' CONECT O2' 2 C1 C2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H1 1 C1 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET P1G 42 HETSYN P1G GUANOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE HETNAM P1G ((2R,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL) HETNAM 2 P1G -6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-Y HETNAM 3 P1G L)METHYLPHOSPHONIC ACID FORMUL P1G C12 H16 N5 O8 P1 RESIDUE P1H 93 CONECT O9 1 P2 CONECT P2 4 O9 O8 O7 O10 CONECT O8 2 P2 HO8 CONECT O7 2 P2 P1 CONECT P1 4 O7 O2 O3 O1 CONECT O2 1 P1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H11 H12A CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 O5 C4 H3 CONECT O5 2 C3 HO5 CONECT C4 4 C3 O6 C5 H4 CONECT O6 2 C4 HO6 CONECT C5 4 C4 N1 O4 H5 CONECT N1 3 C5 C10 C6 CONECT C10 3 N1 N5 C7 CONECT N5 2 C10 C9 CONECT C9 3 N5 N4 H9 CONECT N4 2 C9 C8 CONECT C8 3 N4 N3 C7 CONECT N3 3 C8 HN31 HN32 CONECT C7 3 C10 C8 N2 CONECT N2 2 C7 C6 CONECT C6 3 N1 N2 H61 CONECT O4 2 C2 C5 CONECT O1 2 P1 HO1 CONECT O10 2 P2 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 C13 O11 H12 CONECT C13 4 C12 O12 C14 H13 CONECT O12 2 C13 HO12 CONECT C14 4 C13 O13 C15 H14 CONECT O13 2 C14 HO13 CONECT C15 4 C14 O11 N6 H15 CONECT O11 2 C12 C15 CONECT N6 3 C15 C21 C16 CONECT C21 3 N6 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 4 C20 C17 C22 H19 CONECT C17 3 C19 C18 C16 CONECT C18 3 C17 N7 O14 CONECT N7 3 C18 HN71 HN72 CONECT O14 1 C18 CONECT C16 3 N6 C17 H161 CONECT C22 3 C19 O15 C25 CONECT O15 1 C22 CONECT C25 3 C22 C24 C26 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 N8 H231 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 N8 C29 CONECT N8 2 C23 C27 CONECT C29 4 C27 C28 H291 H292 CONECT C28 4 C29 C30 H281 H282 CONECT C30 4 C28 H301 H302 H303 CONECT HO8 1 O8 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H61 1 C6 CONECT HO1 1 O1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT HO13 1 O13 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H161 1 C16 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H261 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET P1H 93 HETSYN P1H 2-PROPYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLE HETSYN 2 P1H OTIDE HETNAM P1H {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-PROPYLISO HETNAM 2 P1H NICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFUR HETNAM 3 P1H AN-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL) HETNAM 4 P1H -3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DI HETNAM 5 P1H PHOSPHATE FORMUL P1H C30 H38 N8 O15 P2 RESIDUE P1L 61 CONECT O 1 C CONECT N 3 CA H H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C7 CONECT C7 3 SG O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C 3 O CA OXT CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H4 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HXT 1 OXT END HET P1L 61 HETNAM P1L S-PALMITOYL-L-CYSTEINE FORMUL P1L C19 H37 N1 O3 S1 RESIDUE P1O 95 CONECT O1 2 P1 H1P CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H5 H6 H7 CONECT C4 4 N1 H8 H9 H10 CONECT C5 4 N1 H11 H12 H13 CONECT O4 2 P1 C6 CONECT C6 4 O4 C7 H14 H15 CONECT C7 4 C6 C8 O7 H16 CONECT C8 4 C7 O5 H17 H18 CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C10 CONECT O6 1 C9 CONECT C10 4 C9 C11 H19 H20 CONECT C11 4 C10 C12 H21 H22 CONECT C12 4 C11 C13 H23 H24 CONECT C13 4 C12 C14 H25 H26 CONECT C14 4 C13 C15 H27 H28 CONECT C15 4 C14 C16 H29 H30 CONECT C16 4 C15 C17 H31 H32 CONECT C17 4 C16 C18 H33 H34 CONECT C18 4 C17 H35 H36 H37 CONECT O7 2 C7 C19 CONECT C19 3 O7 O8 C20 CONECT O8 1 C19 CONECT C20 4 C19 C21 H38 H39 CONECT C21 4 C20 C22 H40 H41 CONECT C22 4 C21 C23 H42 H43 CONECT C23 4 C22 C24 H44 H45 CONECT C24 4 C23 C25 H46 H47 CONECT C25 4 C24 C26 H48 H49 CONECT C26 4 C25 C27 H50 H51 CONECT C27 4 C26 C28 H52 H53 CONECT C28 4 C27 H54 H55 H56 CONECT H1P 1 O1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C17 CONECT H34 1 C17 CONECT H35 1 C18 CONECT H36 1 C18 CONECT H37 1 C18 CONECT H38 1 C20 CONECT H39 1 C20 CONECT H40 1 C21 CONECT H41 1 C21 CONECT H42 1 C22 CONECT H43 1 C22 CONECT H44 1 C23 CONECT H45 1 C23 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C25 CONECT H49 1 C25 CONECT H50 1 C26 CONECT H51 1 C26 CONECT H52 1 C27 CONECT H53 1 C27 CONECT H54 1 C28 CONECT H55 1 C28 CONECT H56 1 C28 END HET P1O 95 HETNAM P1O 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL P1O C28 H57 N1 O8 P1 1+ RESIDUE P1P 14 CONECT P 3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' H4'1 H4'2 CONECT C3' 4 C4' O3' H3'1 H3'2 CONECT O3' 1 C3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET P1P 14 HETSYN P1P PROPYL-1-PHOSPHATE HETNAM P1P 3-{[OXIDO(OXO)PHOSPHINO]OXY}PROPAN-1-OLATE FORMUL P1P C3 H6 O4 P1 1- RESIDUE P1R 10 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C4 3 C5 N3 H4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H2 1 C2 END HET P1R 10 HETNAM P1R PYRIMIDINE FORMUL P1R C4 H4 N2 RESIDUE P1S 37 CONECT C1 4 O1 C5 H11 H12A CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C6 CONECT C3 3 C2 C4 C9 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C1 C4 C11 O5 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 C8 C17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C3 C8 H9 CONECT O2 2 C4 C10 CONECT C10 3 O2 C11 C12 CONECT C11 3 C5 C10 C15 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C14 O3 CONECT C14 3 C13 C15 O4 CONECT C15 3 C11 C14 H15 CONECT O3 2 C13 C16 CONECT C16 4 O3 O4 H161 H162 CONECT O4 2 C14 C16 CONECT O5 2 C5 HO5 CONECT C17 4 C7 O6 H171 H172 CONECT O6 2 C17 HO6 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO5 1 O5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO6 1 O6 END HET P1S 37 HETSYN P1S PISATIN HETNAM P1S (6AR,12AR)-3-(HYDROXYMETHYL)-6H-[1,3]DIOXOLO[5,6][1]BEN HETNAM 2 P1S ZOFURO[3,2-C]CHROMEN-6A(12AH)-OL FORMUL P1S C17 H14 O6 RESIDUE P1T 36 CONECT OP1 2 P HOP1 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 HO3A CONECT C4 3 C5 C3 C4A CONECT C4A 4 C4 N H4A1 H4A2 CONECT N 3 C4A CA HN CONECT CA 3 N CB C CONECT CB 3 CA HB1 HB2 CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3A 1 O3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO 1 O END HET P1T 36 HETNAM P1T 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN HETNAM 2 P1T -4-YL}METHYL)AMINO]ACRYLIC ACID FORMUL P1T C11 H15 N2 O7 P1 RESIDUE P1Y 32 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 BR19 CONECT C03 3 C02 C04 O20 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 C07 CONECT C07 4 C06 C08 H07 H07A CONECT C08 3 C07 N09 N13 CONECT N09 2 C08 C10 CONECT C10 3 N09 C11 C16 CONECT C11 3 C10 C12 O14 CONECT C12 3 C11 N13 O15 CONECT N13 2 C08 C12 CONECT O14 2 C11 H10 CONECT O15 2 C12 H11 CONECT C16 3 C10 O17 O18 CONECT O17 2 C16 HO17 CONECT O18 1 C16 CONECT BR19 1 C02 CONECT O20 2 C03 C21 CONECT C21 4 O20 H21 H21A H21B CONECT H01 1 C01 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT HO17 1 O17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H10 1 O14 CONECT H11 1 O15 END HET P1Y 32 HETNAM P1Y 2-(3-bromo-4-methoxybenzyl)-5,6-dihydroxypyrimidine-4-c HETNAM 2 P1Y arboxylic acid FORMUL P1Y C13 H11 Br1 N2 O5 RESIDUE P1Z 43 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C13 N2 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 H15 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C11 C7 N1 CONECT C7 3 C8 C6 H7 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C4 H181 H182 CONECT N2 3 C12 C3 N1 CONECT C3 3 N2 C4 O3 CONECT C4 4 C18 C3 C5 H4 CONECT C5 3 C4 N1 O5 CONECT N1 3 C6 N2 C5 CONECT O3 1 C3 CONECT O5 1 C5 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H4 1 C4 END HET P1Z 43 HETNAM P1Z 4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE FORMUL P1Z C19 H20 N2 O2 RESIDUE P20 29 CONECT S 2 C1 HS CONECT C1 4 S C2 H11A H12 CONECT C2 4 C1 C3 C13 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 N9 CONECT C6 3 C3 C7 CL16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C5 C7 H8 CONECT N9 3 C5 C10 HN9 CONECT C10 3 N9 N11 N12 CONECT N11 2 C10 H11 CONECT N12 3 C10 H121 H122 CONECT C13 3 C2 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 H15 CONECT CL16 1 C6 CONECT HS 1 S CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H15 1 O15 END HET P20 29 HETNAM P20 2-(5-{[AMINO(IMINO)METHYL]AMINO}-2-CHLOROPHENYL)-3-SULF HETNAM 2 P20 ANYLPROPANOIC ACID FORMUL P20 C10 H12 Cl1 N3 O2 S1 RESIDUE P21 60 CONECT CL15 1 C11 CONECT C11 3 CL15 C14 C13 CONECT C14 3 C11 C9 H14 CONECT C9 3 C14 C5 H9 CONECT C13 3 C11 C8 H13 CONECT C8 3 C13 C5 H8 CONECT C5 3 C9 C8 C1 CONECT C1 3 C5 O7 N2 CONECT O7 1 C1 CONECT N2 3 C1 C12 C3 CONECT C12 4 N2 C19 H121 H122 CONECT C19 4 C12 C23 H191 H192 CONECT C3 4 N2 C6 C20 H3 CONECT C6 4 C3 N4 H6C1 H6C2 CONECT N4 3 C6 C18 C10 CONECT C18 4 N4 C21 H181 H182 CONECT C21 4 C18 C20 H211 H212 CONECT C20 4 C3 C21 H201 H202 CONECT C10 4 N4 C16 H101 H102 CONECT C16 4 C10 C17 H161 H162 CONECT C17 3 C16 C24 C25 CONECT C24 3 C17 C28 H24 CONECT C28 3 C24 C29 H28 CONECT C29 3 C28 C27 H29 CONECT C27 3 C29 C25 H27 CONECT C25 3 C17 C27 H25 CONECT C23 4 C19 O22 H231 H232 CONECT O22 2 C23 C26 CONECT C26 4 O22 H261 H262 H263 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H3 1 C3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET P21 60 HETNAM P21 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)p HETNAM 2 P21 iperidin-3-yl]benzamide FORMUL P21 C24 H31 Cl1 N2 O2 RESIDUE P22 19 CONECT C6 4 C7 H61 H62 H63 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB H3B CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H3B 1 O3B END HET P22 19 HETNAM P22 ETHYL DIHYDROGEN DIPHOSPHATE FORMUL P22 C2 H8 O7 P2 RESIDUE P23 22 CONECT C5 4 C6 H51 H52 H53 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 2 PB H2B CONECT O3B 1 PB CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2A 1 O2A CONECT H1B 1 O1B CONECT H2B 1 O2B END HET P23 22 HETNAM P23 PROPYL TRIHYDROGEN DIPHOSPHATE FORMUL P23 C3 H10 O7 P2 RESIDUE P24 26 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 HN91 HN92 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 END HET P24 26 HETSYN P24 PA(24) HETNAM P24 1-(AMINOETHYL)AMINO-4-AMINOBUTANE FORMUL P24 C6 H17 N3 RESIDUE P25 28 CONECT C4 4 CM4 C5 H41 H42 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT H41 1 C4 CONECT H42 1 C4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B END HET P25 28 HETNAM P25 PENTYL TRIHYDROGEN DIPHOSPHATE FORMUL P25 C5 H14 O7 P2 RESIDUE P26 53 CONECT O2 1 C22 CONECT C22 3 O2 O1 C19 CONECT O1 2 C22 HO1 CONECT C19 3 C22 C18 C20 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 C13 CONECT C13 4 C16 O4 O3 C10 CONECT O4 2 C13 C15 CONECT C15 4 O4 C14 H15 H15A CONECT C14 4 C15 O3 H14 H14A CONECT O3 2 C13 C14 CONECT C10 3 C13 C9 C11 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C01 C7 CONECT C01 4 C8 C2 C1 C3 CONECT C2 4 C01 H2 H2A H2B CONECT C1 4 C01 H1 H1A H1B CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C02 CONECT C02 4 C7 C6 C5 C3 CONECT C6 4 C02 H6 H6A H6B CONECT C5 4 C02 H5 H5A H5B CONECT C3 4 C01 C02 H3 H3A CONECT HO1 1 O1 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 END HET P26 53 HETNAM P26 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-inden-5-yl)-1, HETNAM 2 P26 3-dioxolan-2-yl]benzoic acid FORMUL P26 C23 H26 O4 RESIDUE P27 69 CONECT C32 4 C33 C1 H321 H322 CONECT C33 3 C32 C4A C4B CONECT C4A 3 C33 C5A H4A CONECT C4B 3 C33 C5B H4B CONECT C5A 3 C4A C36 H5A CONECT C5B 3 C4B C36 H5B CONECT C36 3 C5A C5B C37 CONECT C37 4 C36 F38 F39 P40 CONECT F38 1 C37 CONECT F39 1 C37 CONECT P40 4 C37 O41 O42 O43 CONECT O41 2 P40 H41 CONECT O42 2 P40 H42 CONECT O43 1 P40 CONECT C1 4 C32 C12 C51 N61 CONECT C12 4 C1 C13 H121 H122 CONECT C13 3 C12 C1A C1B CONECT C1A 3 C13 C2A H1A CONECT C1B 3 C13 C2B H1B CONECT C2A 3 C1A C16 H2A CONECT C2B 3 C1B C16 H2B CONECT C16 3 C2A C2B C17 CONECT C17 4 C16 F18 F19 P20 CONECT F18 1 C17 CONECT F19 1 C17 CONECT P20 4 C17 O21 O22 O23 CONECT O21 2 P20 H21 CONECT O22 2 P20 H22 CONECT O23 1 P20 CONECT C51 3 C1 C6A C6B CONECT C6A 3 C51 C53 H6A CONECT C6B 3 C51 C54 H6B CONECT C55 3 C53 C54 F57 CONECT C53 3 C6A C55 F56 CONECT C54 3 C6B C55 H54 CONECT F56 1 C53 CONECT F57 1 C55 CONECT N61 3 C1 N62 C7B CONECT N62 2 N61 N63 CONECT N63 2 N62 C7A CONECT C7A 3 N63 C7B C8A CONECT C7B 3 N61 C7A C8B CONECT C8A 3 C7A C9A H8A CONECT C8B 3 C7B C9B H8B CONECT C9A 3 C8A C9B H9A CONECT C9B 3 C8B C9A H9B CONECT H321 1 C32 CONECT H322 1 C32 CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H41 1 O41 CONECT H42 1 O42 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H21 1 O21 CONECT H22 1 O22 CONECT H6A 1 C6A CONECT H6B 1 C6B CONECT H54 1 C54 CONECT H8A 1 C8A CONECT H8B 1 C8B CONECT H9A 1 C9A CONECT H9B 1 C9B END HET P27 69 HETNAM P27 {[2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-(3,4-DIFLUOROPHENYL) HETNAM 2 P27 PROPANE-1,3-DIYL]BIS[4,1-PHENYLENE(DIFLUOROMETHYLENE)]} HETNAM 3 P27 BIS(PHOSPHONIC ACID) FORMUL P27 C29 H23 F6 N3 O6 P2 RESIDUE P28 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O41 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 N8 H8 CONECT C9 3 C8 O9 O10 CONECT O9 1 C9 CONECT O10 2 C9 HO1 CONECT N8 3 C8 C81 HN8 CONECT C81 3 N8 C82 O81 CONECT C82 4 C81 H821 H822 H823 CONECT O81 1 C81 CONECT O41 2 C4 C1' CONECT C1' 3 O41 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' N3 C4' CONECT N3 3 C3' O31 O32 CONECT O31 1 N3 CONECT O32 1 N3 CONECT C4' 3 C3' O4' C5' CONECT O4' 2 C4' HO4 CONECT C5' 3 C4' N5 C6' CONECT N5 3 C5' O51 O52 CONECT O51 1 N5 CONECT O52 1 N5 CONECT C6' 3 C1' C5' H6' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO1 1 O10 CONECT HN8 1 N8 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT H2' 1 C2' CONECT HO4 1 O4' CONECT H6' 1 C6' END HET P28 44 HETNAM P28 3',5'-DINITRO-N-ACETYL-L-THYRONINE FORMUL P28 C17 H15 N3 O9 RESIDUE P29 41 CONECT N01 2 C02 N05 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C25 CONECT C04 3 C03 N05 N06 CONECT N05 3 N01 C04 C09 CONECT N06 2 C04 C07 CONECT C07 3 N06 N08 N18 CONECT N08 2 C07 C09 CONECT C09 3 N05 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 N14 C17 CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 C13 N16 H17 CONECT N18 3 C07 C19 HN18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 2 C03 N26 CONECT N26 1 C25 CONECT H02 1 C02 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET P29 41 HETNAM P29 4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZ HETNAM 2 P29 OLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE FORMUL P29 C17 H15 N9 RESIDUE P2A 29 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 H7 H8 H9 CONECT O7 2 C2 C6 CONECT C6 3 O7 O8 C7 CONECT O8 1 C6 CONECT C7 4 C6 H10 H11 H12 CONECT HO2 1 O2 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C7 END HET P2A 29 HETNAM P2A 1,2-DIETHANOYL-SN-GLYCERO-3-PHOSPHATE FORMUL P2A C7 H13 O8 P1 RESIDUE P2B 45 CONECT C1 3 N2 N5 C11 CONECT N2 3 C1 C4 HN2 CONECT C4 3 N2 C13 C20 CONECT N5 2 C1 C6 CONECT C6 3 N5 N7 N8 CONECT N7 3 C6 C22 C32 CONECT N8 2 C6 C9 CONECT C9 3 N8 C10 C11 CONECT C10 3 C9 C35 C44 CONECT C11 3 C1 C9 H11 CONECT C13 3 C4 C15 H13 CONECT C15 3 C13 C17 H15 CONECT C17 3 C15 N19 H17 CONECT N19 2 C17 C20 CONECT C20 3 C4 N19 H20 CONECT C22 4 N7 C25 H22 H22A CONECT C25 4 C22 O28 H25 H25A CONECT O28 2 C25 C29 CONECT C29 4 O28 C32 H29 H29A CONECT C32 4 N7 C29 H32 H32A CONECT C35 3 C10 C37 H35 CONECT C37 3 C35 C39 H37 CONECT C39 3 C37 C41 H39 CONECT C41 3 C39 O42 C44 CONECT O42 2 C41 HO42 CONECT C44 3 C10 C41 H44 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT HO42 1 O42 CONECT H44 1 C44 END HET P2B 45 HETNAM P2B 3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl HETNAM 2 P2B ]phenol FORMUL P2B C19 H19 N5 O2 RESIDUE P2C 30 CONECT CL8 1 C1 CONECT C1 3 CL8 C2 C6 CONECT C2 3 C1 O9 C3 CONECT O9 2 C2 O10 CONECT O10 2 O9 O11 CONECT O11 2 O10 H11 CONECT C3 3 C2 CL7 C4 CONECT CL7 1 C3 CONECT C4 3 C3 C5 H4 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 N18 CONECT N18 3 C5 C14 H18 CONECT C14 3 N18 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C13 H12 CONECT C13 3 C14 C12 C19 CONECT C19 3 C13 O21 O20 CONECT O21 1 C19 CONECT O20 2 C19 H20 CONECT H11 1 O11 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H18 1 N18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H20 1 O20 END HET P2C 30 HETSYN P2C 2-[3,5-DICHLORO-4-(2-{2-[2(2-MERCAPTOETHOXY)ETHOXY]ETHO HETSYN 2 P2C XY}ETHOXY)PHENYLAMINO]BENZOIC ACID HETNAM P2C 2-[(3,5-DICHLORO-4-TRIOXIDANYLPHENYL)AMINO]BENZOIC ACID FORMUL P2C C13 H9 Cl2 N1 O5 RESIDUE P2D 15 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 H4 H5 CONECT C4 3 C3 C5 O4 CONECT C5 4 C4 H6 H7 H8 CONECT O2 1 C2 CONECT O4 1 C4 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C5 END HET P2D 15 HETNAM P2D pentane-2,4-dione FORMUL P2D C5 H8 O2 RESIDUE P2E 57 CONECT C2 4 C3 C1 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C12 H8 CONECT C9 3 C8 O3 C10 CONECT O3 1 C9 CONECT C12 4 C8 C11 C13 H12 CONECT C11 4 C12 O4 C10 H11 CONECT O4 2 C11 HO4 CONECT C10 4 C9 C11 H10 H10A CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 O5 C16 H15 CONECT O5 2 C15 HO5 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT O1 1 C1 CONECT C1 3 C2 O1 O2 CONECT O2 2 C1 HO2 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HO4 1 O4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO5 1 O5 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HO2 1 O2 END HET P2E 57 HETSYN P2E Prostaglandin E2 HETNAM P2E (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-en HETNAM 2 P2E yl]-5-oxo-cyclopentyl]hept-5-enoic acid FORMUL P2E C20 H32 O5 RESIDUE P2F 101 CONECT O3 1 C15 CONECT C15 3 O3 C25 N1 CONECT C25 3 C15 C24 C26 CONECT C24 3 C25 C23 H24 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 N2 C22 CONECT N2 3 C27 C30 S1 CONECT C30 4 N2 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C29 H321 H322 CONECT C29 4 C32 S1 H291 H292 CONECT S1 4 N2 C29 O4 O5 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C22 3 C27 C23 H22 CONECT C23 3 C24 C22 C28 CONECT C28 3 C23 N3 O6 CONECT N3 3 C28 C33 C36 CONECT C33 4 N3 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 N3 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 H381 H382 H383 CONECT O6 1 C28 CONECT N1 3 C15 C11 H1 CONECT C11 4 N1 C14 C10 H11 CONECT C14 4 C11 C19 H141 H142 CONECT C19 3 C14 C20 C18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C21 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 H18 CONECT C10 4 C11 O2 C9 H10 CONECT O2 2 C10 H2 CONECT C9 4 C10 N4 H91C H92C CONECT N4 3 C9 C7 H4 CONECT C7 4 N4 C12 C13 C3 CONECT C12 4 C7 H121 H122 H123 CONECT C13 4 C7 H131 H132 H133 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 HA CONECT C1 3 C2 C6 HC CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 O1 CONECT C4 3 C3 C5 HB CONECT O1 2 C5 C8 CONECT C8 4 O1 H81C H82C H83C CONECT H1 1 N1 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H2 1 O2 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H4 1 N4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HA 1 C2 CONECT HB 1 C4 CONECT HC 1 C1 CONECT H6 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 END HET P2F 101 HETNAM P2F 5-[1,1-bis(oxidanylidene)-1,2-thiazinan-2-yl]-N3-[(2S,3 HETNAM 2 P2F R)-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1 HETNAM 3 P2F -phenyl-butan-2-yl]-N1,N1-dipropyl-benzene-1,3-dicarbox HETNAM 4 P2F amide FORMUL P2F C38 H52 N4 O6 S1 RESIDUE P2G 39 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' C1 CONECT C1 4 O2' P O3' H1 CONECT P 4 C1 O3 O4 O2 CONECT O3 2 P HO3 CONECT O4 2 P HO4 CONECT O2 1 P CONECT O3' 2 C1 C3' CONECT C3' 4 C2' O3' C4' H3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H1 1 C1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET P2G 39 HETSYN P2G GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE HETNAM P2G (2S,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL)- HETNAM 2 P2G 6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-YL HETNAM 3 P2G PHOSPHONIC ACID FORMUL P2G C11 H14 N5 O8 P1 RESIDUE P2H 39 CONECT C7 4 C8 N12 H7 H7A CONECT C8 4 C7 P9 O13 P14 CONECT P9 4 C8 O10 O11 O12 CONECT O10 2 P9 H131 CONECT O11 2 P9 H141 CONECT N12 3 C7 C13 C17 CONECT O12 1 P9 CONECT C13 3 N12 C14 H13 CONECT O13 2 C8 HO13 CONECT C14 3 C13 C15 H14 CONECT P14 4 C8 O15 O16 O17 CONECT C15 3 C14 C16 H15 CONECT O15 2 P14 H151 CONECT C16 3 C15 C17 C18 CONECT O16 2 P14 H16 CONECT C17 3 N12 C16 H17 CONECT O17 1 P14 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H131 1 O10 CONECT H141 1 O11 CONECT H151 1 O15 CONECT H16 1 O16 END HET P2H 39 HETNAM P2H 1-(2-hydroxy-2,2-diphosphonoethyl)-3-phenylpyridinium FORMUL P2H C13 H16 N1 O7 P2 1+ RESIDUE P2I 49 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O9 H2 CONECT C3 4 C2 C4 O10 H3 CONECT C4 4 C3 C5 O11 H4 CONECT C5 4 C4 C6 O12 H5 CONECT C6 4 C1 C5 O13 H6 CONECT O1 2 C1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 1 P1 CONECT O3 1 P1 CONECT O4 2 P1 C7 CONECT C7 4 O4 C8 H7 H8 CONECT C8 4 C7 O5 C11 H9 CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C10 CONECT O6 1 C9 CONECT C10 4 C9 H10 H11 H12 CONECT C11 4 C8 O7 H13 H14 CONECT O7 2 C11 C12 CONECT C12 3 O7 O8 C13 CONECT O8 1 C12 CONECT C13 4 C12 H15 H16 H17 CONECT O9 2 C2 H18 CONECT O10 2 C3 H19 CONECT O11 2 C4 H20 CONECT O12 2 C5 H21 CONECT O13 2 C6 H22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 O9 CONECT H19 1 O10 CONECT H20 1 O11 CONECT H21 1 O12 CONECT H22 1 O13 END HET P2I 49 HETNAM P2I 1,2-DIACETOYL-SN-GLYCERO-3-PHOSPHOINOSITOL FORMUL P2I C13 H22 O13 P1 1- RESIDUE P2K 45 CONECT O7 2 C8 HO7 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 HO25 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HO25 1 O25 END HET P2K 45 HETNAM P2K POLYETHYLENE GLYCOL PEG2000 FORMUL P2K C12 H26 O7 RESIDUE P2M 35 CONECT S 4 N1 O1 O2 C4 CONECT C1 3 C2 C6 H1 CONECT N1 3 S C11 HN1 CONECT O1 1 S CONECT C2 3 C1 C3 C10 CONECT N2 2 C12 C13 CONECT O2 1 S CONECT C3 3 C2 C4 C7 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT C11 4 N1 C12 H11 H11A CONECT C12 3 N2 C11 C16 CONECT C13 3 N2 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 H16 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET P2M 35 HETNAM P2M N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide FORMUL P2M C16 H14 N2 O2 S1 RESIDUE P2N 42 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 O1 H171 H172 CONECT O1 2 C1 C17 CONECT O2 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT O5 1 C9 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H3 1 O3 CONECT HA 1 O4 END HET P2N 42 HETNAM P2N (5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1 HETNAM 2 P2N H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE FORMUL P2N C17 H19 Cl1 O5 RESIDUE P2O 16 CONECT C13 4 C14 O12 H131 H132 CONECT C9 4 C8 N10 H91 H92 CONECT C11 3 O11 N10 O12 CONECT C8 2 C9 C7 CONECT C7 2 C8 H7 CONECT C14 4 C13 N10 H141 H142 CONECT O11 1 C11 CONECT N10 3 C9 C11 C14 CONECT O12 2 C13 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 END HET P2O 16 HETSYN P2O 1-(PROP-2-YNYL)-OXAZOLIDINE-2-ONE HETNAM P2O 3-PROP-2-YN-1-YL-1,3-OXAZOLIDIN-2-ONE FORMUL P2O C6 H7 N1 O2 RESIDUE P2P 36 CONECT P 4 O1P O2P O3P O6' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O6' 2 P C5' CONECT C5' 4 O6' C4' H5'1 H5'2 CONECT C4' 4 C5' O5' C3' H4' CONECT O5' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O5' C2' N7 H1' CONECT C8 3 N9 N7 H8 CONECT N9 2 C8 C4 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 3 C1' C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 O11 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 H6 CONECT O11 2 C2 HO11 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 C6 CONECT HO11 1 O11 END HET P2P 36 HETSYN P2P PHOSPHORIC ACID MONO-[3,4-DIHYDROXY-5-(5-HYDROXY-BENZOI HETSYN 2 P2P MIDAZOL-1-YL)TETRAHYDRO-FURAN-2-YLMETHYL] ESTER HETNAM P2P N7-(5'-PHOSPHO-ALPHA-RIBOSYL)-2-HYDROXYPURINE FORMUL P2P C10 H13 N4 O8 P1 RESIDUE P2Q 50 CONECT C 3 O CA OXT CONECT N 3 CA H HNA CONECT O 1 C CONECT C1 4 C2 C5 NAS H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 OAT H4 H4A CONECT C5 3 C1 OC5 H5 CONECT C6 3 C7 C11 OAT CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 OAZ CE1 CE2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT OAD 2 CD2 HOAD CONECT NAS 3 C1 CE1 HNAS CONECT OAT 2 C4 C6 CONECT OAZ 2 CZ HOAZ CONECT OC5 1 C5 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG OAD CE2 CONECT CE1 3 CZ NAS CD1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H10 1 C10 CONECT H11 1 C11 CONECT HOAD 1 OAD CONECT HNAS 1 NAS CONECT HOAZ 1 OAZ CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HXT 1 OXT END HET P2Q 50 HETSYN P2Q 3-{[(1S,2E)-1-formyl-4-phenoxybut-2-en-1-yl]amino}-6-hy HETSYN 2 P2Q droxy-L-tyrosine HETNAM P2Q 2-hydroxy-5-{[(1S,2E)-1-formyl-4-phenoxybut-2-en-1yl]am HETNAM 2 P2Q ino}-L-tyrosine FORMUL P2Q C20 H22 N2 O6 RESIDUE P2S 40 CONECT OP3 1 P CONECT P 4 OP3 OP1 OP2 NS CONECT OP1 2 P HP1 CONECT OP2 2 P HP2 CONECT NS 2 P S CONECT S 4 NS OS CD CG CONECT OS 1 S CONECT CD 4 S CE HD1 HD2 CONECT CE 4 CD C2 CF HE CONECT C2 3 CE O2T O2 CONECT O2T 1 C2 CONECT O2 2 C2 HO2 CONECT CF 4 CE CH HF1 HF2 CONECT CH 4 CF HH1 HH2 HH3 CONECT CG 4 S CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C1 HA CONECT N 3 CA HN1 HN2 CONECT C1 3 CA O1 O1T CONECT O1 2 C1 HO1 CONECT O1T 1 C1 CONECT HP1 1 OP1 CONECT HP2 1 OP2 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 CE CONECT HO2 1 O2 CONECT HF1 1 CF CONECT HF2 1 CF CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HO1 1 O1 END HET P2S 40 HETSYN P2S N-PHOSPHORYL (2S)-2-AMINO-4-[(2S)-2-CARBOXYBUTYL-(R)-SU HETSYN 2 P2S LFONIMIDOYL]BUTANOIC ACID HETNAM P2S (2S)-2-AMINO-4-[[(2R)-2-CARBOXYBUTYL](PHOSPHONO)SULFONI HETNAM 2 P2S MIDOYL]BUTANOIC ACID FORMUL P2S C9 H19 N2 O8 P1 S1 RESIDUE P2T 46 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' CD' HC'1 HC'2 CONECT CD' 4 CC' HD'1 HD'2 HD'3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET P2T 46 HETNAM P2T 2'-O-PROPYL THYMIDINE-5-MONOPHOSPHATE FORMUL P2T C13 H21 N2 O9 P1 RESIDUE P2U 33 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 C1' CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 C5 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET P2U 33 HETNAM P2U 2'-DEOXY-PSEUDOURIDINE-5'MONOPHOSPHATE FORMUL P2U C9 H13 N2 O8 P1 RESIDUE P2X 39 CONECT O1 2 C22 H1 CONECT C22 3 O1 C20 C23 CONECT C20 3 C22 C17 H2 CONECT C17 3 C20 C18 C16 CONECT C18 3 C17 C21 N5 CONECT C21 3 C18 C23 H3 CONECT C23 3 C22 C21 H4 CONECT C16 3 C17 C12 H5 CONECT C12 3 C16 N5 C9 CONECT N5 3 C18 C12 H6 CONECT C9 3 C12 C10 N3 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 N2 N4 CONECT N2 3 C11 C8 N3 CONECT C8 4 N2 C13 C14 H7 CONECT C13 4 C8 H8 H9 H10 CONECT C14 4 C8 H11 H12 H13 CONECT N3 2 C9 N2 CONECT N4 2 C11 C19 CONECT C19 3 N4 N6 H14 CONECT N6 2 C19 C15 CONECT C15 3 C10 N6 N7 CONECT N7 3 C15 H15 H16 CONECT H1 1 O1 CONECT H2 1 C20 CONECT H3 1 C21 CONECT H4 1 C23 CONECT H5 1 C16 CONECT H6 1 N5 CONECT H7 1 C8 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C19 CONECT H15 1 N7 CONECT H16 1 N7 END HET P2X 39 HETNAM P2X 2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin- HETNAM 2 P2X 3-yl]-1H-indol-5-ol FORMUL P2X C16 H16 N6 O1 RESIDUE P2Y 19 CONECT NA 3 C HNA1 HNA2 CONECT C 4 NA CA H1 H2 CONECT CA 4 C N CB HA CONECT N 3 CA CD H CONECT CD 4 N CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CA CG HB2 HB3 CONECT HNA1 1 NA CONECT HNA2 1 NA CONECT H1 1 C CONECT H2 1 C CONECT HA 1 CA CONECT H 1 N CONECT HD3 1 CD CONECT HD2 1 CD CONECT HG3 1 CG CONECT HG2 1 CG CONECT HB2 1 CB CONECT HB3 1 CB END HET P2Y 19 HETNAM P2Y (2S)-PYRROLIDIN-2-YLMETHYLAMINE FORMUL P2Y C5 H12 N2 RESIDUE P2Z 40 CONECT C16 4 N2 H1 H2 H3 CONECT N2 3 C16 C15 C14 CONECT C15 4 N2 H5 H6 H7 CONECT C14 4 N2 C13 H8 H9 CONECT C13 4 C14 C12 H10 H11 CONECT C12 4 C13 N1 H12 H13 CONECT N1 3 C12 C1 C4 CONECT C1 3 N1 C17 C2 CONECT C17 3 C1 C5 H14 CONECT C5 3 C17 C6 H15 CONECT C6 3 C5 C7 H16 CONECT C7 3 C6 C2 H17 CONECT C2 3 C1 C7 S1 CONECT S1 2 C2 C3 CONECT C3 3 S1 C4 C8 CONECT C4 3 N1 C3 C11 CONECT C11 3 C4 C10 H18 CONECT C10 3 C11 C9 H19 CONECT C9 3 C10 C8 H20 CONECT C8 3 C3 C9 H21 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C17 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 C7 CONECT H18 1 C11 CONECT H19 1 C10 CONECT H20 1 C9 CONECT H21 1 C8 END HET P2Z 40 HETSYN P2Z N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine HETNAM P2Z Promazine FORMUL P2Z C17 H20 N2 S1 RESIDUE P32 42 CONECT O2 2 C10 HA CONECT C10 4 O2 C11 C9 H10 CONECT N3 1 C16 CONECT C11 4 C10 N2 H111 H112 CONECT N2 3 C11 C12 HB CONECT C12 4 N2 C15 C13 C14 CONECT C15 4 C12 H151 H152 H153 CONECT C13 4 C12 H131 H132 H133 CONECT C9 4 C10 O1 H9C1 H9C2 CONECT O1 2 C9 C4 CONECT C4 3 O1 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 N1 CONECT C3 3 C4 C8 C2 CONECT N1 2 C8 C1 CONECT C1 3 N1 C2 C16 CONECT C2 4 C3 C1 H1 H2 CONECT C16 2 N3 C1 CONECT C14 4 C12 H141 H142 H143 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT HA 1 O2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HB 1 N2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET P32 42 HETNAM P32 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-in HETNAM 2 P32 dole-2-carbonitrile FORMUL P32 C16 H21 N3 O2 RESIDUE P33 52 CONECT O22 2 C21 H22 CONECT C21 4 O22 C20 H211 H212 CONECT C20 4 C21 O19 H201 H202 CONECT O19 2 C20 C18 CONECT C18 4 O19 C17 H181 H182 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 H151 H152 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H121 H122 CONECT C11 4 C12 O10 H111 H112 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 H91 H92 CONECT C8 4 C9 O7 H81 H82 CONECT O7 2 C8 C6 CONECT C6 4 O7 C5 H61 H62 CONECT C5 4 C6 O4 H51 H52 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22A CONECT O1 2 C2 HO1 CONECT H22 1 O22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT HO1 1 O1 END HET P33 52 HETSYN P33 HEPTAETHYLENE GLYCOL, PEG330 HETNAM P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL FORMUL P33 C14 H30 O8 RESIDUE P34 39 CONECT CAA 4 N HAA1 HAA2 HAA3 CONECT N 3 CAA CAB CA CONECT CAB 4 N HAB1 HAB2 HAB3 CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O NAM CONECT O 1 C CONECT NAM 3 C CAP HAM CONECT CAP 3 NAM CAK CAG CONECT CAK 3 CAP CAU HAK CONECT CAU 3 CAK CAT CAR CONECT CAT 3 CAU CAI CAS CONECT CAI 3 CAT CAF HAI CONECT CAF 3 CAI CAE HAF CONECT CAE 3 CAF CAH HAE CONECT CAH 3 CAE CAS HAH CONECT CAS 3 CAT CAH CAQ CONECT CAQ 3 CAS OAD NAN CONECT OAD 1 CAQ CONECT NAN 3 CAQ CAR HAN CONECT CAR 3 CAU NAN CAJ CONECT CAJ 3 CAR CAG HAJ CONECT CAG 3 CAP CAJ HAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HAM 1 NAM CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAN 1 NAN CONECT HAJ 1 CAJ CONECT HAG 1 CAG END HET P34 39 HETNAM P34 N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN HETNAM 2 P34 -2-YL)GLYCINAMIDE FORMUL P34 C17 H17 N3 O2 RESIDUE P36 39 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 N8 H7 H7A CONECT N8 3 C7 C9 C13 CONECT C9 3 N8 C10 O14 CONECT C10 3 C9 C11 BR23 CONECT C11 3 C10 C12 O15 CONECT C12 3 C11 C13 H12 CONECT C13 3 N8 C12 H13 CONECT O14 1 C9 CONECT O15 2 C11 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT BR23 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET P36 39 HETNAM P36 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one FORMUL P36 C19 H16 Br1 N1 O2 RESIDUE P37 54 CONECT N1 3 C2 C1 HN1 CONECT N3 2 C14 N2 CONECT C4 4 C3 C2 H4 H4A CONECT C5 3 C20 C21 C1 CONECT C6 3 C7 C11 F1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 F2 CONECT C10 3 C11 C9 H10 CONECT C13 3 C17 C12 C14 CONECT C15 3 C16 O2 N4 CONECT C17 3 C13 N5 C16 CONECT C20 3 C5 C19 H20 CONECT C21 3 C5 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 4 C23 H24 H24A H24B CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 N1 C4 C3 H2 CONECT C1 3 N1 C5 O1 CONECT O1 1 C1 CONECT C23 3 C22 C24 C19 CONECT C19 3 C20 C23 N5 CONECT N5 3 C17 C19 H211 CONECT C16 3 C15 C17 H16 CONECT O2 1 C15 CONECT N4 3 C15 C18 C12 CONECT C18 4 N4 H18 H18A H18B CONECT C12 3 C13 N4 N2 CONECT C14 3 N3 C13 H14 CONECT N2 3 N3 C12 C11 CONECT C11 3 C6 C10 N2 CONECT C9 3 C8 C10 H9 CONECT F2 1 C8 CONECT F1 1 C6 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H211 1 N5 END HET P37 54 HETNAM P37 N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo HETNAM 2 P37 -6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-me HETNAM 3 P37 thylbenzamide FORMUL P37 C24 H21 F2 N5 O2 RESIDUE P38 76 CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 C14 CONECT C15 3 C14 H15 H15A CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C23 3 C24 N22 C28 CONECT C24 3 C23 C25 C29 CONECT C11 3 C8 O12 N13 CONECT C34 3 C33 C35 H34 CONECT C27 3 C26 C28 N30 CONECT C33 3 C34 C31 C38 CONECT N1 3 N2 C6 C9 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N22 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C11 C7 C9 CONECT C9 3 N1 C8 H9 CONECT C10 4 C7 H10 H10A H10B CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 3 C16 C15 N13 CONECT N22 3 C23 C5 HN22 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 C25 H26 CONECT C28 3 C23 C27 H28 CONECT C29 4 C24 H29 H29A H29B CONECT N30 3 C27 C31 HN30 CONECT C31 3 C33 N30 O32 CONECT O32 1 C31 CONECT C35 3 C34 N36 N39 CONECT N36 2 C35 C37 CONECT C37 3 N36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT N39 3 C35 C40 C44 CONECT C40 4 N39 C41 H40 H40A CONECT C41 4 C40 O42 H41 H41A CONECT O42 2 C41 C43 CONECT C43 4 O42 C44 H43 H43A CONECT C44 4 N39 C43 H44 H44A CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H34 1 C34 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN13 1 N13 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN30 1 N30 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 END HET P38 76 HETNAM P38 5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl HETNAM 2 P38 )carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrol HETNAM 3 P38 o[2,1-f][1,2,4]triazine-6-carboxamide FORMUL P38 C33 H32 N8 O3 RESIDUE P39 79 CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 C14 CONECT C15 4 C14 H15 H15A H15B CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C23 3 C24 N22 C28 CONECT C24 3 C23 C25 C29 CONECT C11 3 C8 O12 N13 CONECT C34 3 C33 C35 H34 CONECT C27 3 C26 C28 N30 CONECT C33 3 C34 C31 C38 CONECT N1 3 N2 C6 C9 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N22 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C11 C7 C9 CONECT C9 3 N1 C8 H9 CONECT C10 4 C7 H10 H10A H10B CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 4 C16 C15 N13 H14 CONECT N22 3 C23 C5 HN22 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 C25 H26 CONECT C28 3 C23 C27 H28 CONECT C29 4 C24 H29 H29A H29B CONECT N30 3 C27 C31 HN30 CONECT C31 3 C33 N30 O32 CONECT O32 1 C31 CONECT C35 3 C34 C36 N39 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT N39 3 C35 C40 C44 CONECT C40 4 N39 C41 H40 H40A CONECT C41 4 C40 O42 H41 H41A CONECT O42 2 C41 C43 CONECT C43 4 O42 C44 H43 H43A CONECT C44 4 N39 C43 H44 H44A CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H34 1 C34 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN30 1 N30 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 END HET P39 79 HETNAM P39 5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbo HETNAM 2 P39 nyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2 HETNAM 3 P39 ,1-f][1,2,4]triazine-6-carboxamide FORMUL P39 C34 H35 N7 O3 RESIDUE P3A 136 CONECT O43 1 C42 CONECT C42 3 O43 C44 O41 CONECT C44 4 C42 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 H581 H582 H583 CONECT O41 2 C42 C40 CONECT C40 4 O41 C38 H401 H402 CONECT C38 4 C40 C39 O37 H38 CONECT C39 4 C38 O19 H391 H392 CONECT O19 2 C39 P16 CONECT P16 4 O19 O17 O18 O15 CONECT O17 1 P16 CONECT O18 1 P16 CONECT O15 2 P16 C14 CONECT C14 4 O15 C6 H141 H142 CONECT C6 4 C14 O7 C8 H6 CONECT O7 2 C6 HO7 CONECT C8 4 C6 O9 H81 H82 CONECT O9 2 C8 P10 CONECT P10 4 O9 O12 O13 O11 CONECT O12 1 P10 CONECT O13 1 P10 CONECT O11 2 P10 C1 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C4 O3 H2 CONECT C4 4 C2 O5 H41 H42 CONECT O5 2 C4 HO5 CONECT O3 2 C2 HO3 CONECT O37 2 C38 C21 CONECT C21 3 O37 O20 C22 CONECT O20 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 CONECT HO3 1 O3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET P3A 136 HETNAM P3A PHOSPHATIDYLGLYCEROL-PHOSPHOGLYCEROL FORMUL P3A C41 H78 O15 P2 2- RESIDUE P3D 44 CONECT OAE 2 PAV HOAE CONECT PAV 4 OAE OAF OAC OAQ CONECT OAF 1 PAV CONECT OAC 2 PAV HOAC CONECT OAQ 2 PAV CAN CONECT CAN 4 OAQ CAT HAN1 HAN2 CONECT CAT 3 CAN CAH CAU CONECT CAH 3 CAT NAP HAH CONECT NAP 2 CAH CAR CONECT CAR 3 NAP CAA CAS CONECT CAA 4 CAR HAA1 HAA2 HAA3 CONECT CAS 3 CAR OAD CAU CONECT OAD 2 CAS HOAD CONECT CAU 3 CAT CAS CAG CONECT CAG 3 CAU NAO HAG1 CONECT NAO 2 CAG CAM CONECT CAM 4 NAO CAL HAM1 HAM2 CONECT CAL 4 CAM CAK HAL1 HAL2 CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAI HAJ1 HAJ2 CONECT CAI 4 CAJ NAB HAI1 HAI2 CONECT NAB 3 CAI HAB1 HAB2 CONECT HOAE 1 OAE CONECT HOAC 1 OAC CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HOAD 1 OAD CONECT HAG1 1 CAG CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET P3D 44 HETSYN P3D PHOSPHORIC ACID MONO-{4-[(5-AMINO-PENTYLIMINO)-METHYL]- HETSYN 2 P3D 5-HYDROXY-6-METHYL-PYRIDIN-3-YLMETHYL} ESTER HETNAM P3D (4-{(E)-[(5-AMINOPENTYL)IMINO]METHYL}-5-HYDROXY-6-METHY HETNAM 2 P3D LPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL P3D C13 H22 N3 O5 P1 RESIDUE P3F 51 CONECT O4 2 P1 HO4 CONECT P1 4 O4 O2 O3 O1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O1 2 P1 C5 CONECT C5 4 O1 C4 H51 H52 CONECT C4 3 C5 C3 C6 CONECT C3 3 C4 N1 H3 CONECT N1 2 C3 C2 CONECT C2 3 N1 C1 C17 CONECT C1 4 C2 H11 H12A H13A CONECT C17 3 C2 O9 C6 CONECT O9 2 C17 HO9 CONECT C6 3 C4 C17 C7 CONECT C7 3 C6 N2 H7 CONECT N2 2 C7 N3 CONECT N3 3 N2 C8 HN3 CONECT C8 3 N3 O5 C9 CONECT O5 1 C8 CONECT C9 4 C8 N4 H91 H92 CONECT N4 3 C9 C10 HN4 CONECT C10 3 N4 O6 C11 CONECT O6 1 C10 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C18 C15 CONECT C18 4 C16 F2 F1 F3 CONECT F2 1 C18 CONECT F1 1 C18 CONECT F3 1 C18 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 H15 CONECT HO4 1 O4 CONECT HO2 1 O2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H3 1 C3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT HO9 1 O9 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN4 1 N4 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET P3F 51 HETNAM P3F PHOSPHORIC ACID MONO-(5-HYDROXY-6-METHYL-4-{[2-(2-TRIFL HETNAM 2 P3F UOROMETHYL-BENZOYLAMINO)-ACETYL]-HYDRAZONOMETHYL}-PYRID HETNAM 3 P3F IN-3-YLMETHYL)ESTER FORMUL P3F C18 H18 F3 N4 O7 P1 RESIDUE P3G 43 CONECT C5 4 C6 H51 H5 H52 CONECT C6 4 C5 O3 H61 H62 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H71 H72 CONECT C8 4 C7 O4 H81 H82 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H91 H92 CONECT C10 4 C9 O5 H101 H102 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H111 H112 CONECT C12 4 C11 O6 H121 H122 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 H131 H132 CONECT C14 4 C13 O7 H141 H142 CONECT O7 2 C14 C15 CONECT C15 4 O7 C16 H151 H152 CONECT C16 4 C15 H16 H162 H161 CONECT H51 1 C5 CONECT H5 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H162 1 C16 CONECT H161 1 C16 END HET P3G 43 HETNAM P3G 3,6,9,12,15-PENTAOXAHEPTADECANE FORMUL P3G C12 H26 O5 RESIDUE P3J 20 CONECT C0 3 C1 N1 N2 CONECT C1 3 C0 C5 H1 CONECT N1 3 C0 H11N H12N CONECT N2 3 C0 N H2 CONECT C3 3 C4 N6 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C1 C4 N CONECT N6 2 C3 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT N 2 N2 C5 CONECT H1 1 C1 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H8 1 C8 END HET P3J 20 HETNAM P3J 3-(PYRIDIN-3-YL)-1H-PYRAZOL-5-AMINE FORMUL P3J C8 H8 N4 RESIDUE P3M 71 CONECT P 4 O1P O2P O3P O6A CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT O3P 1 P CONECT C5A 4 OA C4A C6A H5A CONECT OA 2 C5A C1A CONECT C1A 4 OA O1A C2A H1A CONECT O1A 2 C1A C3B CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HOA2 CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HOA3 CONECT C4A 4 C5A C3A O4A H4A CONECT O4A 2 C4A HOA4 CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 P C6A CONECT C5B 4 OB C4B C6B H5B CONECT OB 2 C5B C1B CONECT C1B 4 OB O1B C2B H1B CONECT O1B 2 C1B C3C CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HOB2 CONECT C3B 4 O1A C2B C4B H3B CONECT C4B 4 C5B C3B O4B H4B CONECT O4B 2 C4B HOB4 CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O6B 2 C6B HOB6 CONECT C5C 4 OC C4C C6C H5C CONECT OC 2 C5C C1C CONECT C1C 4 OC O1C C2C H1C CONECT O1C 2 C1C HOC1 CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HOC2 CONECT C3C 4 O1B C2C C4C H3C CONECT C4C 4 C5C C3C O4C H4C CONECT O4C 2 C4C HOC4 CONECT C6C 4 C5C O6C H6C1 H6C2 CONECT O6C 2 C6C HOC6 CONECT HOP1 1 O1P CONECT HOP2 1 O2P CONECT H5A 1 C5A CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT HOA2 1 O2A CONECT H3A 1 C3A CONECT HOA3 1 O3A CONECT H4A 1 C4A CONECT HOA4 1 O4A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H5B 1 C5B CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HOB2 1 O2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HOB4 1 O4B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HOB6 1 O6B CONECT H5C 1 C5C CONECT H1C 1 C1C CONECT HOC1 1 O1C CONECT H2C 1 C2C CONECT HOC2 1 O2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT HOC4 1 O4C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT HOC6 1 O6C END HET P3M 71 HETNAM P3M 1-3 SUGAR RING OF PENTAMANNOSYL 6-PHOSPHATE FORMUL P3M C18 H33 O19 P1 RESIDUE P3N 81 CONECT C32 3 C28 C31 H32 CONECT C28 3 C32 C35 O29 CONECT C35 4 C28 H35 H35A H35B CONECT O29 2 C28 N30 CONECT N30 2 O29 C31 CONECT C31 3 C32 N30 C33 CONECT C33 3 C31 O34 N4 CONECT O34 1 C33 CONECT C5 3 C3 O6 N8 CONECT C41 4 C40 H41 H41A H41B CONECT C40 4 C41 C42 C43 C37 CONECT C42 4 C40 H42 H42A H42B CONECT C43 4 C40 H43 H43A H43B CONECT C37 3 C40 N36 N38 CONECT N36 2 C37 C1 CONECT N38 2 C37 O39 CONECT O39 2 N38 C1 CONECT C1 3 N36 O39 C2 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C5 C2 N4 H3 CONECT N4 3 C33 C3 HN4 CONECT O6 1 C5 CONECT N8 3 C5 C7 HN8 CONECT C7 4 N8 C10 C9 H7 CONECT C10 3 C7 O14 N11 CONECT O14 1 C10 CONECT C9 4 C7 C12 H9 H9A CONECT C12 4 C9 C13 H12 H12A CONECT C13 3 C12 C23 C27 CONECT C23 3 C13 C24 H23 CONECT C27 3 C13 C26 H27 CONECT C24 3 C23 C25 H24 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C15 4 C16 N11 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C19 3 C18 C22 C20 CONECT C21 3 C16 C20 H21 CONECT N11 3 C10 C15 HN11 CONECT C18 3 C17 C19 H18 CONECT C22 4 C19 H22 H22A H22B CONECT C20 3 C19 C21 H20 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN8 1 N8 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT HN11 1 N11 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H20 1 C20 END HET P3N 81 HETNAM P3N N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-({(2S)- HETNAM 2 P3N 1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amin HETNAM 3 P3N o)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide FORMUL P3N C32 H38 N6 O5 RESIDUE P3P 28 CONECT OTP 2 CP HTP CONECT CP 3 OTP OP CAP CONECT OP 1 CP CONECT CAP 4 CP NP CBP HAP CONECT NP 3 CAP HNP1 HNP2 CONECT CBP 4 CAP CGP HBP1 HBP2 CONECT CGP 4 CBP PDP HGP1 HGP2 CONECT PDP 4 CGP OEA CEP OEB CONECT OEA 1 PDP CONECT CEP 4 PDP HEP1 HEP2 HEP3 CONECT OEB 2 PDP P12 CONECT P12 4 OEB O15 O13 O14 CONECT O15 1 P12 CONECT O13 2 P12 H13 CONECT O14 2 P12 H14 CONECT HTP 1 OTP CONECT HAP 1 CAP CONECT HNP1 1 NP CONECT HNP2 1 NP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HEP1 1 CEP CONECT HEP2 1 CEP CONECT HEP3 1 CEP CONECT H13 1 O13 CONECT H14 1 O14 END HET P3P 28 HETSYN P3P PHOSPHINOTHRICIN PHOSPHATE HETNAM P3P (2S)-2-AMINO-4-[METHYL(PHOSPHONOOXY)PHOSPHORYL]BUTANOIC HETNAM 2 P3P ACID FORMUL P3P C5 H13 N1 O7 P2 RESIDUE P3Q 52 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 3 C2 C11 NAE CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 OAZ CE1 CE2 CONECT C10 3 C5 C9 H10 CONECT C11 3 C1 C12 H11 CONECT C12 3 C11 O12 H12 CONECT O12 1 C12 CONECT OAD 2 CD2 HOAD CONECT NAE 3 C1 CE1 HNAE CONECT OAZ 2 CZ HOAZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG OAD CE2 CONECT CE1 3 CZ NAE CD1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HOAD 1 OAD CONECT HOAZ 1 OAZ CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT HNAE 1 NAE END HET P3Q 52 HETNAM P3Q 2-hydroxy-5-{[(1E)-1-(2-oxoethylidene)-4-phenylbutyl]am HETNAM 2 P3Q ino}-L-tyrosine FORMUL P3Q C21 H24 N2 O5 RESIDUE P3S 28 CONECT O3A 2 PA HO3 CONECT PA 4 O3A O1A O2A NE CONECT O1A 1 PA CONECT O2A 2 PA HO2 CONECT NE 2 PA SD CONECT SD 4 NE OE CE CG CONECT OE 1 SD CONECT CE 4 SD HEC1 HEC2 HEC3 CONECT CG 4 SD CB HGC1 HGC2 CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA OT O CONECT OT 2 C HT CONECT O 1 C CONECT HO3 1 O3A CONECT HO2 1 O2A CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HEC3 1 CE CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HT 1 OT END HET P3S 28 HETNAM P3S L-METHIONINE-S-SULFOXIMINE PHOSPHATE FORMUL P3S C5 H13 N2 O6 P1 S1 RESIDUE P3T 43 CONECT OAE 1 PAU CONECT PAU 4 OAE OAF OAC OAP CONECT OAF 2 PAU HOAF CONECT OAC 2 PAU HOAC CONECT OAP 2 PAU CAM CONECT CAM 4 OAP CAS HAM1 HAM2 CONECT CAS 3 CAM CAH CAT CONECT CAH 3 CAS NAO HAH CONECT NAO 2 CAH CAQ CONECT CAQ 3 NAO CAA CAR CONECT CAA 4 CAQ HAA1 HAA2 HAA3 CONECT CAR 3 CAQ OAD CAT CONECT OAD 2 CAR HOAD CONECT CAT 3 CAS CAR CAG CONECT CAG 4 CAT NAN HAG1 HAG2 CONECT NAN 3 CAG CAL HNAN CONECT CAL 4 NAN CAK HAL1 HAL2 CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAI HAJ1 HAJ2 CONECT CAI 4 CAJ NAB HAI1 HAI2 CONECT NAB 3 CAI HAB1 HAB2 CONECT HOAF 1 OAF CONECT HOAC 1 OAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HOAD 1 OAD CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HNAN 1 NAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET P3T 43 HETSYN P3T PHOSPHORIC ACID MONO-{4-[(4-AMINO-BUTYLAMINO)-METHYL]-5 HETSYN 2 P3T -HYDROXY-6-METHYL-PYRIDIN-3-YLMETHYL} ESTER HETNAM P3T (4-{[(4-AMINOBUTYL)AMINO]METHYL}-5-HYDROXY-6-METHYLPYRI HETNAM 2 P3T DIN-3-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL P3T C12 H22 N3 O5 P1 RESIDUE P3U 65 CONECT CAP 4 CAN NBG HAP1 HAP2 CONECT CAN 4 CAP NAU HAN1 HAN2 CONECT NAU 3 CAN CAO HAU CONECT CAO 4 NAU CAQ HAO1 HAO2 CONECT CAQ 4 CAO NBG HAQ1 HAQ2 CONECT NBG 3 CAP CAQ CBB CONECT CBB 3 NBG CAM NAS CONECT CAM 3 CBB CAY HAM CONECT NAS 2 CBB CAI CONECT CAI 3 NAS CAJ HAI CONECT CAJ 3 CAI CAY HAJ CONECT CAY 3 CAM CAJ CAZ CONECT CAZ 3 CAY CAL CAK CONECT CAL 3 CAZ CAX HAL CONECT CAX 3 CAL CLH CBE CONECT CLH 1 CAX CONECT CAK 3 CAZ CAW HAK CONECT CAW 3 CAK CLG CBE CONECT CLG 1 CAW CONECT CBE 3 CAX CAW SBI CONECT SBI 4 CBE OAE OAF NAV CONECT OAE 1 SBI CONECT OAF 1 SBI CONECT NAV 3 SBI CBD HAV CONECT CBD 3 NAV CBA CBC CONECT CBA 3 CBD CAA NBH CONECT CAA 4 CBA HAA1 HAA2 HAA3 CONECT NBH 3 CBA CAD NAT CONECT CAD 4 NBH HAD1 HAD2 HAD3 CONECT NAT 2 NBH CBC CONECT CBC 3 CBD NAT CAR CONECT CAR 4 CBC CBF HAR1 HAR2 CONECT CBF 4 CAR CAC CAB HBF CONECT CAC 4 CBF HAC1 HAC2 HAC3 CONECT CAB 4 CBF HAB1 HAB2 HAB3 CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAU 1 NAU CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAV 1 NAV CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBF 1 CBF CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET P3U 65 HETNAM P3U 2,6-DICHLORO-4-(2-PIPERAZIN-1-YLPYRIDIN-4-YL)-N-(1,5-DI HETNAM 2 P3U METHYL,3-ISOBUTYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE FORMUL P3U C24 H30 Cl2 N6 O2 S1 RESIDUE P3Y 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C24 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 N1 C5 N11 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 N11 H10 CONECT N11 3 C6 C10 H11 CONECT C14 3 C9 C15 C19 CONECT C15 3 C14 C16 O1 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O1 2 C15 C1 CONECT C24 3 C3 C25 C29 CONECT C25 3 C24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C29 C33 CONECT C29 3 C24 C28 H29 CONECT C33 3 C28 O34 N35 CONECT O34 1 C33 CONECT N35 3 C33 C41 C45 CONECT C41 4 N35 H411 H412 H413 CONECT C45 4 N35 H451 H452 H453 CONECT C1 4 O1 H11A H12 H13 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET P3Y 48 HETNAM P3Y 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N HETNAM 2 P3Y ,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE FORMUL P3Y C22 H20 N4 O2 RESIDUE P3Z 35 CONECT CAA 4 OAN HAA HAAA HAAB CONECT OAB 2 CAS HOAB CONECT CAC 3 CAE CAO HAC CONECT CAD 3 CAF CAO HAD CONECT CAE 3 CAC CAP HAE CONECT CAF 3 CAD CAP HAF CONECT CAG 3 NAL NAM HAG CONECT CAH 3 NAL CAQ HAH CONECT CAI 3 NAM CAQ HAI CONECT CAJ 4 CAK CAR HAJ HAJA CONECT CAK 4 CAJ CAR HAK HAKA CONECT NAL 2 CAG CAH CONECT NAM 2 CAG CAI CONECT OAN 2 CAA CAO CONECT CAO 3 CAC CAD OAN CONECT CAP 3 CAE CAF CAS CONECT CAQ 3 CAH CAI CAS CONECT CAR 4 CAJ CAK CAS HAR CONECT CAS 4 OAB CAP CAQ CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAR 1 CAR END HET P3Z 35 HETNAM P3Z (S)-cyclopropyl(4-methoxyphenyl)pyrimidin-5-ylmethanol FORMUL P3Z C15 H16 N2 O2 RESIDUE P40 61 CONECT C1 4 C2 N31 H31 H41 CONECT C2 4 C1 N3 H52 H62 CONECT C7 4 C8 O6 H17A H27 CONECT C8 4 C7 N3 H38 H48 CONECT C9 3 C10 C25 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C26 H12 CONECT C13 3 C10 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C19 3 C15 O24 N32 CONECT C20 4 C21 C22 N32 H20 CONECT C21 4 C20 C22 H221 H321 CONECT C22 4 C20 C21 H422 H522 CONECT N29 2 C30 C28 CONECT C30 3 N29 C25 H30 CONECT N3 3 C2 C8 C4 CONECT C4 4 N3 C5 H74 H84 CONECT C5 4 C4 O6 H95 H05 CONECT O6 2 C7 C5 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C23 CONECT C23 4 C18 H623 H723 H823 CONECT O24 1 C19 CONECT C25 3 C9 C30 C26 CONECT C26 3 C12 C25 N27 CONECT N27 2 C26 C28 CONECT C28 3 N29 N27 N31 CONECT N31 3 C1 C28 HN31 CONECT N32 3 C19 C20 HN32 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H30 1 C30 CONECT HN31 1 N31 CONECT HN32 1 N32 CONECT H31 1 C1 CONECT H41 1 C1 CONECT H52 1 C2 CONECT H62 1 C2 CONECT H74 1 C4 CONECT H84 1 C4 CONECT H95 1 C5 CONECT H05 1 C5 CONECT H17A 1 C7 CONECT H27 1 C7 CONECT H38 1 C8 CONECT H48 1 C8 CONECT H221 1 C21 CONECT H321 1 C21 CONECT H422 1 C22 CONECT H522 1 C22 CONECT H623 1 C23 CONECT H723 1 C23 CONECT H823 1 C23 END HET P40 61 HETSYN P40 N-cyclopropyl-4-methyl-3-(2-((2-(4-morpholinyl)ethyl)am HETSYN 2 P40 ino)-6-quinazolinyl)benzamide HETNAM P40 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)ami HETNAM 2 P40 no]quinazolin-6-yl}benzamide FORMUL P40 C25 H29 N5 O2 RESIDUE P41 41 CONECT C13 3 C11 C7 S25 CONECT C18 4 C19 H18 H18A H18B CONECT C17 4 C19 H17 H17A H17B CONECT C16 3 N21 N22 S25 CONECT C15 3 C9 C14 O23 CONECT C19 4 C18 C17 N22 H19 CONECT C11 3 C13 C5 N21 CONECT C12 3 C6 C10 F24 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C1 C10 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C11 C4 H5 CONECT C6 3 C12 C2 H6 CONECT C7 3 C13 C9 H7 CONECT C8 3 N20 O23 H8 CONECT C9 3 C15 C4 C7 CONECT C10 3 C12 C3 C14 CONECT C14 3 C15 C10 N20 CONECT N20 2 C8 C14 CONECT N21 2 C16 C11 CONECT N22 3 C16 C19 HN22 CONECT O23 2 C15 C8 CONECT F24 1 C12 CONECT S25 2 C13 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN22 1 N22 END HET P41 41 HETNAM P41 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl HETNAM 2 P41 )-1,3-benzothiazol-2-amine FORMUL P41 C19 H16 F1 N3 O1 S1 RESIDUE P42 140 CONECT C4 4 C5 OBN H4 H4A CONECT C5 4 C4 H5 H5A N CONECT C6 4 H6 H6A H6B N CONECT C7 4 H7 H7A H7B N CONECT C8 4 H8 H8A H8B N CONECT CBX 4 CBV HBX HBXA H77 CONECT CBV 4 CBX CBS HBV H78 CONECT CBS 4 CBV CBH HBS HBSA CONECT CBH 4 CBS CAQ HBH HBHA CONECT CAQ 4 CBH CAP HAQ HAQA CONECT CAP 4 CAQ CAO HAP HAPA CONECT CAO 4 CAP CAN HAO HAOA CONECT CAN 4 CAO CAM HAN HANA CONECT CAM 4 CAN CAL HAM H79 CONECT CAL 4 CAM CAK HAL H80 CONECT CAK 4 CAL CAJ HAK HAKA CONECT CAJ 4 CAK CAI HAJ HAJA CONECT CAI 4 CAJ CAH HAI HAIA CONECT CAH 4 CAI CAG HAH H81 CONECT CAG 4 CAH CAF HAG H82 CONECT CAF 4 CAG CAE HAF HAFA CONECT CAE 4 CAF CAD HAE HAEA CONECT CAD 4 CAE OAA OAC HAD CONECT OAA 2 CAD HOAA CONECT OAC 2 CAD CAB CONECT CAB 4 OAC CBE HAB HABA CONECT CBE 4 CAB CBK OBD HBE CONECT CBK 4 CBE OBL HBK HBKA CONECT OBL 2 CBK PBM CONECT PBM 4 OBL OBF OBU OBN CONECT OBF 1 PBM CONECT OBU 1 PBM CONECT OBN 2 C4 PBM CONECT OBD 2 CBE CBC CONECT CBC 4 OBD OBJ CBB HBC CONECT OBJ 2 CBC HOBJ CONECT CBB 4 CBC CBA HBB HBBA CONECT CBA 4 CBB CAZ HBA H83 CONECT CAZ 4 CBA CAY HAZ H84 CONECT CAY 4 CAZ CAX HAY HAYA CONECT CAX 4 CAY CAW HAX HAXA CONECT CAW 4 CAX CAV HAW HAWA CONECT CAV 4 CAW CAU HAV HAVA CONECT CAU 4 CAV CAT HAU HAUA CONECT CAT 4 CAU CAS HAT HATA CONECT CAS 4 CAT CAR HAS H85 CONECT CAR 4 CAS CBI HAR H86 CONECT CBI 4 CAR CBT HBI HBIA CONECT CBT 4 CBI CBW HBT HBTA CONECT CBW 4 CBT CBY HBW H87 CONECT CBY 4 CBW HBY HBYA H88 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBV 1 CBV CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAD 1 CAD CONECT HOAA 1 OAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HBE 1 CBE CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBC 1 CBC CONECT HOBJ 1 OBJ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBW 1 CBW CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT N 4 C5 C6 C7 C8 CONECT H77 1 CBX CONECT H78 1 CBV CONECT H79 1 CAM CONECT H80 1 CAL CONECT H81 1 CAH CONECT H82 1 CAG CONECT H83 1 CBA CONECT H84 1 CAZ CONECT H85 1 CAS CONECT H86 1 CAR CONECT H87 1 CBW CONECT H88 1 CBY END HET P42 140 HETSYN P42 1-Stearoyl-2-Palmitoyl-sn-Glycero-3-Phosphocholine HETNAM P42 (2S)-2-{[(1R)-1-hydroxyhexadecyl]oxy}-3-{[(1R)-1-hydrox HETNAM 2 P42 yoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phospha HETNAM 3 P42 te FORMUL P42 C42 H88 N1 O8 P1 RESIDUE P43 53 CONECT C1 2 C20 C23 CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 4 C6 N9 H81C H82C CONECT N9 3 C8 H91N H92N CONECT C10 4 C4 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 C16 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C10 C14 H151 H152 CONECT C16 3 N13 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 O19 C22 CONECT O19 2 C18 C20 CONECT C20 3 C1 O19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 H22 CONECT C23 2 C1 C24 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 F30 CONECT F30 1 C29 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91N 1 N9 CONECT H92N 1 N9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET P43 53 HETNAM P43 1-{3-[1-({5-[(2-fluorophenyl)ethynyl]furan-2-yl}carbony HETNAM 2 P43 l)piperidin-4-yl]phenyl}methanamine FORMUL P43 C25 H23 F1 N2 O2 RESIDUE P44 47 CONECT N01 2 C02 N05 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C25 CONECT C04 3 C03 N05 N06 CONECT N05 3 N01 C04 C09 CONECT N06 2 C04 C07 CONECT C07 3 N06 N08 N17 CONECT N08 2 C07 C09 CONECT C09 3 N05 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C07 C18 HN17 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 C20 C24 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C19 C23 H241 H242 CONECT C25 2 C03 N26 CONECT N26 1 C25 CONECT H02 1 C02 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 END HET P44 47 HETNAM P44 2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A HETNAM 2 P44 ][1,3,5]TRIAZINE-8-CARBONITRILE FORMUL P44 C19 H21 N7 RESIDUE P45 41 CONECT N01 2 C02 N05 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C25 CONECT C04 3 C03 N05 N06 CONECT N05 3 N01 C04 C09 CONECT N06 2 C04 C07 CONECT C07 3 N06 N08 N17 CONECT N08 2 C07 C09 CONECT C09 3 N05 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C07 C18 HN17 CONECT C18 4 N17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 CL27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 2 C03 N26 CONECT N26 1 C25 CONECT CL27 1 C22 CONECT H02 1 C02 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 END HET P45 41 HETNAM P45 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][ HETNAM 2 P45 1,3,5]TRIAZINE-8-CARBONITRILE FORMUL P45 C19 H14 Cl1 N7 RESIDUE P47 35 CONECT OAA 2 CAP HOAA CONECT CAP 3 OAA OAB CAD CONECT OAB 1 CAP CONECT CAD 3 CAP CAQ HAD CONECT CAQ 3 CAD CAT CAN CONECT CAT 3 CAQ CAK CAJ CONECT CAK 3 CAT CAG HAK CONECT CAG 3 CAK CAE HAG CONECT CAE 3 CAG CAF HAE CONECT CAF 3 CAE CAJ HAF CONECT CAJ 3 CAT CAF HAJ CONECT CAN 4 CAQ CAO HAN HANA CONECT CAO 4 CAN CAS HAO HAOA CONECT CAS 3 CAO CAL CAM CONECT CAL 3 CAS CAH HAL CONECT CAM 3 CAS CAI HAM CONECT CAI 3 CAM CAR HAI CONECT CAR 3 CAI CLAC CAH CONECT CLAC 1 CAR CONECT CAH 3 CAL CAR HAH CONECT HOAA 1 OAA CONECT HAD 1 CAD CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAH 1 CAH END HET P47 35 HETNAM P47 (2Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid FORMUL P47 C17 H15 Cl1 O2 RESIDUE P48 66 CONECT O1 1 C2 CONECT C2 3 O1 N3 C5 CONECT N3 3 C2 C4 H3 CONECT C4 4 N3 H41C H42C H43C CONECT C5 3 C2 N6 C10 CONECT N6 2 C5 N7 CONECT N7 3 N6 C8 C9 CONECT C8 4 N7 H81C H82C H83C CONECT C9 3 N7 C10 C11 CONECT C10 3 C5 C9 C14 CONECT C11 3 C9 C12 N17 CONECT C12 3 C11 C13 C20 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C10 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT N17 2 C11 C18 CONECT C18 3 N17 N19 N21 CONECT N19 2 C18 C20 CONECT C20 3 C12 N19 H20 CONECT N21 3 C18 C22 H21 CONECT C22 3 N21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N28 3 C25 C29 C34 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C32 C33 CONECT C32 4 N31 H321 H322 H323 CONECT C33 4 N31 C34 H331 H332 CONECT C34 4 N28 C33 H341 H342 CONECT H3 1 N3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H20 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H21 1 N21 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET P48 66 HETNAM P48 N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENY HETNAM 2 P48 L]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CA HETNAM 3 P48 RBOXAMIDE FORMUL P48 C25 H32 N8 O1 RESIDUE P49 39 CONECT C1 3 N2 C5 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N15 CONECT N4 2 C3 C6 CONECT C5 3 C1 C6 C8 CONECT C6 3 N4 C5 C10 CONECT C7 4 C8 C9 H71C H72C CONECT C8 4 C5 C7 H81C H82C CONECT C9 3 C7 C10 C13 CONECT C10 3 C6 C9 N11 CONECT N11 3 C10 N12 C14 CONECT N12 2 N11 C13 CONECT C13 3 C9 N12 C22 CONECT C14 4 N11 H141 H142 H143 CONECT N15 3 C3 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C13 O23 O24 CONECT O23 2 C22 H23 CONECT O24 1 C22 CONECT H1 1 C1 CONECT H15 1 N15 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 O23 END HET P49 39 HETNAM P49 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h] HETNAM 2 P49 quinazoline-3-carboxylic acid FORMUL P49 C17 H15 N5 O2 RESIDUE P4A 38 CONECT N1 3 N2 C5 HN1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 C5 C7 CONECT C5 3 N1 C4 C8 CONECT C6 3 C3 C21 C25 CONECT C7 3 C4 C12 C16 CONECT C8 4 C5 H8 H8A H8B CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O33 CONECT C15 3 C14 C16 H15 CONECT C16 3 C7 C15 H16 CONECT C21 3 C6 C22 O30 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O29 CONECT C24 3 C23 C25 H24 CONECT C25 3 C6 C24 H25 CONECT O29 2 C23 HO29 CONECT O30 2 C21 HO30 CONECT O33 2 C14 C34 CONECT C34 4 O33 H34 H34A H34B CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO29 1 O29 CONECT HO30 1 O30 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET P4A 38 HETSYN P4A 3-(2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1h HETSYN 2 P4A -pyrazole HETNAM P4A 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene HETNAM 2 P4A -1,3-diol FORMUL P4A C17 H16 N2 O3 RESIDUE P4C 50 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21A H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 3 C20 O22 H21 CONECT O22 1 C21 CONECT HO1 1 O1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 END HET P4C 50 HETSYN P4C POLYETHYLENE 400 HETNAM P4C O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL FORMUL P4C C14 H28 O8 RESIDUE P4D 40 CONECT C1 4 C2 CG H1 H1A CONECT N1 3 C2 HN1 HN1A CONECT C2 4 C1 N1 P3 H2 CONECT P3 4 C2 C4 O31 O32 CONECT C4 4 P3 C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 3 C5 O61 O62 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 O81 O82 CONECT CG 3 C1 CD1 CD2 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT O31 2 P3 HO31 CONECT O32 1 P3 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT O81 1 C8 CONECT O82 2 C8 HO82 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HOH 1 OH CONECT HO31 1 O31 CONECT HO61 1 O61 CONECT HO82 1 O82 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET P4D 40 HETSYN P4D L-TYR-D-ASP PHOSPHINATE PSEUDODIPEPTIDE HETNAM P4D (2R)-2-{[(S)-[(1R)-1-amino-2-(4-hydroxyphenyl)ethyl](hy HETNAM 2 P4D droxy)phosphoryl]methyl}butanedioic acid FORMUL P4D C13 H18 N1 O7 P1 RESIDUE P4E 27 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 3 C04 C08 H107 CONECT C08 3 C07 C09 H108 CONECT C09 4 C08 C10 H109 H209 CONECT C10 4 C09 C11 N32 H10 CONECT C11 3 C10 O12 OXT CONECT O12 1 C11 CONECT N32 3 C10 HN32 H2 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H109 1 C09 CONECT H209 1 C09 CONECT H10 1 C10 CONECT HN32 1 N32 CONECT H107 1 C07 CONECT H108 1 C08 CONECT OXT 2 C11 HXT CONECT HXT 1 OXT CONECT H2 1 N32 END HET P4E 27 HETNAM P4E (2S,4E)-2-amino-5-phenylpent-4-enoic acid FORMUL P4E C11 H13 N1 O2 RESIDUE P4F 23 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 OD2 CONECT FAA 1 CD1 CONECT OAB 2 PAI HOAB CONECT PAI 4 OAB OAJ OAO CD1 CONECT OAJ 2 PAI HOAJ CONECT FAN 1 CD1 CONECT OAO 1 PAI CONECT CD1 4 CG FAA PAI FAN CONECT OD2 1 CG CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOAB 1 OAB CONECT HOAJ 1 OAJ CONECT HOXT 1 OXT END HET P4F 23 HETNAM P4F 5,5-difluoro-4-oxo-5-phosphono-D-norvaline FORMUL P4F C5 H8 F2 N1 O6 P1 RESIDUE P4G 29 CONECT C8 4 C7 H81 H82 H83 CONECT C7 4 C8 O4 H71 H72 CONECT O4 2 C7 C6 CONECT C6 4 O4 C5 H61 H62 CONECT C5 4 C6 O3 H51 H52 CONECT O3 2 C5 C4 CONECT C4 4 O3 C3 H41 H42 CONECT C3 4 C4 O2 H31 H32 CONECT O2 2 C3 C2 CONECT C2 4 O2 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET P4G 29 HETNAM P4G 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE FORMUL P4G C8 H18 O3 RESIDUE P4L 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAN CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAG CONECT C5 3 C4 C6 CAH CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 HO6 CONECT CAB 3 CAC CAD HAB CONECT CAC 3 CAB CAE HAC CONECT CAD 3 CAB NAI HAD CONECT CAE 3 CAC CAN HAE CONECT CAF 4 CAG SAL HAF HAFA CONECT CAG 4 C4 CAF HAG HAGA CONECT CAH 4 C5 SAL HAH HAHA CONECT NAI 2 CAD CAN CONECT SAL 2 CAF CAH CONECT CAN 3 C2 CAE NAI CONECT HO6 1 O6 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH END HET P4L 28 HETNAM P4L 2-pyridin-2-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidi HETNAM 2 P4L n-4-ol FORMUL P4L C12 H11 N3 O1 S1 RESIDUE P4O 42 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 N16 CONECT N16 2 C21 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C19 C17 C14 CONECT C14 3 C18 C13 N15 CONECT C13 3 C14 C12 H13 CONECT N15 2 C14 C10 CONECT C10 3 N15 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 C2 CONECT C2 3 C12 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C6 C5 CONECT C6 3 C4 O26 N7 CONECT O26 1 C6 CONECT N7 3 C6 C8 H7 CONECT C8 4 N7 C9 H8C1 H8C2 CONECT C9 4 C8 C5 H9C1 H9C2 CONECT C5 3 C4 C9 N1 CONECT N1 3 C2 C5 H1 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H1 1 N1 CONECT H7 1 N7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 END HET P4O 42 HETNAM P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-P HETNAM 2 P4O YRROLO[3,2-C]PYRIDIN-4-ONE FORMUL P4O C21 H16 N4 O1 RESIDUE P4P 45 CONECT P 4 C1A C1C C1D C1B CONECT C1A 3 P C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1C 3 P C6C C2C CONECT C6C 3 C1C C5C H6C CONECT C5C 3 C6C C4C H5C CONECT C4C 3 C5C C3C H4C CONECT C3C 3 C4C C2C H3C CONECT C2C 3 C1C C3C H2C CONECT C1D 3 P C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D H4D CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT C6B 3 C5B C1B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B C2B H3B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 P C6B C2B CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H6C 1 C6C CONECT H5C 1 C5C CONECT H4C 1 C4C CONECT H3C 1 C3C CONECT H2C 1 C2C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B END HET P4P 45 HETNAM P4P TETRAPHENYLPHOSPHONIUM FORMUL P4P C24 H20 P1 1+ RESIDUE P4T 28 CONECT N7 2 C8 C5 CONECT C8 3 N7 N9 S4 CONECT N9 3 C8 C10 H9 CONECT C5 3 N7 C4 C6 CONECT C4 3 C5 C3 S4 CONECT C3 3 C4 C2 O8 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C10 3 N9 C16 C12 CONECT C16 3 C10 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C10 C13 H12 CONECT S4 2 C8 C4 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT O8 1 C3 CONECT H9 1 N9 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET P4T 28 HETSYN P4T 1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethanone HETNAM P4T 2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE FORMUL P4T C12 H12 N2 O1 S1 RESIDUE P4Y 42 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 N07 CONECT C05 3 C04 C06 C09 CONECT C06 3 C01 C05 H06 CONECT N07 3 C04 C08 HN07 CONECT C08 3 N07 C09 C10 CONECT C09 3 C05 C08 C11 CONECT C10 3 C08 C13 C17 CONECT C11 4 C09 C12 H11 H11A CONECT C12 3 C11 N18 N22 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C10 C16 H17 CONECT N18 2 C12 C19 CONECT C19 3 N18 C20 C23 CONECT C20 3 C19 C21 O24 CONECT C21 3 C20 N22 O25 CONECT N22 2 C12 C21 CONECT C23 3 C19 O26 O27 CONECT O24 2 C20 H141 CONECT O25 2 C21 H151 CONECT O26 1 C23 CONECT O27 2 C23 HO27 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO27 1 O27 CONECT HN07 1 N07 CONECT H141 1 O24 CONECT H151 1 O25 END HET P4Y 42 HETNAM P4Y 5,6-dihydroxy-2-[(2-phenyl-1H-indol-3-yl)methyl]pyrimid HETNAM 2 P4Y ine-4-carboxylic acid FORMUL P4Y C20 H15 N3 O4 RESIDUE P51 61 CONECT C01 3 C04 C02 C3 CONECT C04 2 C01 C05 CONECT C05 2 C04 C06 CONECT C06 4 C05 O H061 H062 CONECT O 2 C06 C07 CONECT C07 3 O C08 C CONECT C1 3 C2 C3 C7 CONECT N1 3 C2 C03 C16 CONECT O1 2 C7 H1 CONECT C02 3 C01 C4 H02 CONECT C2 4 C1 N1 H21C H22C CONECT N2 3 C10 C11 C13 CONECT C03 4 N1 C8 H031 H032 CONECT C3 3 C01 C1 H3 CONECT C4 3 C02 C7 I2 CONECT C7 3 C1 O1 C4 CONECT C8 4 C03 C10 H81C H82C CONECT C10 4 N2 C8 C15 H10 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 N2 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C10 C16 H151 H152 CONECT C16 4 N1 C15 H161 H162 CONECT I2 1 C4 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C17 H09 CONECT C17 3 C09 C18 H17 CONECT C18 3 C17 C H18 CONECT C 3 C07 C18 H CONECT H02 1 C02 CONECT H3 1 C3 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H08 1 C08 CONECT H 1 C CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H1 1 O1 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H09 1 C09 CONECT H17 1 C17 CONECT H18 1 C18 END HET P51 61 HETNAM P51 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3- HETNAM 2 P51 phenoxyprop-1-yn-1-yl)phenol FORMUL P51 C25 H31 I1 N2 O2 RESIDUE P52 73 CONECT O1 1 P1 CONECT O2 2 P1 H1 CONECT C1 4 C2 C8 H2 H3 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C7 H7 CONECT N1 3 C9 H8 H9 CONECT C7 3 C2 C6 H11 CONECT C8 4 C1 C9 H12 H13 CONECT O3 1 C10 CONECT C9 4 N1 C8 P1 H14 CONECT C10 3 O3 C12 N2 CONECT C11 4 C12 P1 H15 H16 CONECT C12 4 C10 C11 C13 H17 CONECT N2 3 C10 C17 H18 CONECT C13 4 C12 C14 H19 H20 CONECT C14 4 C13 C15 C16 H21 CONECT C15 4 C14 H22 H23 H24 CONECT C16 4 C14 H25 H26 H27 CONECT C17 4 N2 C18 C19 H28 CONECT N3 3 C21 C23 H29 CONECT P1 4 O1 O2 C9 C11 CONECT C18 3 C17 O4 N4 CONECT C19 4 C17 C20 H30 H31 CONECT C20 3 C19 C21 C22 CONECT C21 3 N3 C20 H32 CONECT C22 3 C20 C23 C24 CONECT C23 3 N3 C22 C25 CONECT C24 3 C22 C26 H33 CONECT C25 3 C23 C27 H34 CONECT C26 3 C24 C27 H35 CONECT C27 3 C25 C26 H36 CONECT O4 1 C18 CONECT N4 3 C18 H37 H38 CONECT H1 1 O2 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 N1 CONECT H9 1 N1 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 N2 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H22 1 C15 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C16 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C17 CONECT H29 1 N3 CONECT H30 1 C19 CONECT H31 1 C19 CONECT H32 1 C21 CONECT H33 1 C24 CONECT H34 1 C25 CONECT H35 1 C26 CONECT H36 1 C27 CONECT H37 1 N4 CONECT H38 1 N4 END HET P52 73 HETNAM P52 Nalpha-[(2S)-2-{[[(1R)-1-amino-3-phenylpropyl](hydroxy) HETNAM 2 P52 phosphoryl]methyl}-4-methylpentanoyl]-L-tryptophanamide FORMUL P52 C27 H37 N4 O4 P1 RESIDUE P53 43 CONECT P 4 O6 O1P O2P O3P CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C4 H2 CONECT C4 3 C2 C6 H4 CONECT C6 3 C4 C8 H6 CONECT O6 2 P C38 CONECT C8 3 C6 C10 O17 CONECT C10 3 C1 C8 C13 CONECT C13 4 C10 O15 H13 H18 CONECT O15 2 C13 H191 CONECT O17 2 C8 C19 CONECT C19 4 O17 C21 O29 H19 CONECT O1P 2 P HO1P CONECT C21 4 C19 C23 O32 H21 CONECT C23 4 C21 C25 O34 H23 CONECT C25 4 C23 C27 O36 H25 CONECT C27 4 C25 O29 C38 H27 CONECT O29 2 C19 C27 CONECT O2P 2 P HO2P CONECT O32 2 C21 HO32 CONECT O34 2 C23 HO34 CONECT O36 2 C25 HO36 CONECT C38 4 O6 C27 H38 H38A CONECT O3P 1 P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H19 1 C19 CONECT HO1P 1 O1P CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT HO2P 1 O2P CONECT HO32 1 O32 CONECT HO34 1 O34 CONECT HO36 1 O36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H18 1 C13 CONECT H191 1 O15 END HET P53 43 HETSYN P53 Salicin-6-phosphate HETNAM P53 2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyran HETNAM 2 P53 oside FORMUL P53 C13 H19 O10 P1 RESIDUE P54 43 CONECT C1 3 C2 C3 N7 CONECT C2 3 C1 N4 N9 CONECT C3 3 C1 N5 N11 CONECT N4 3 C2 C6 C12 CONECT N5 2 C3 C6 CONECT C6 3 N4 N5 H6 CONECT N7 2 C1 C8 CONECT C8 3 N7 N9 S10 CONECT N9 2 C2 C8 CONECT S10 2 C8 C17 CONECT N11 3 C3 HN11 HN1A CONECT C12 4 N4 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 2 C14 C16 CONECT C16 2 C15 H16 CONECT C17 3 S10 C18 C21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C22 C24 CONECT C21 3 C17 C22 C23 CONECT C22 3 C20 C21 H22 CONECT C23 4 C21 H23 H23A H23B CONECT C24 4 C20 H24 H24A H24B CONECT H6 1 C6 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET P54 43 HETNAM P54 8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3H-pu HETNAM 2 P54 rin-6-amine FORMUL P54 C18 H19 N5 S1 RESIDUE P55 46 CONECT N01 2 C02 N05 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C25 CONECT C04 3 C03 N05 N06 CONECT N05 3 N01 C04 C09 CONECT N06 2 C04 C07 CONECT C07 3 N06 N08 N17 CONECT N08 2 C07 C09 CONECT C09 3 N05 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C07 C18 C22 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 C23 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 N17 C21 H221 H222 CONECT C23 4 N20 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT C25 2 C03 N26 CONECT N26 1 C25 CONECT H02 1 C02 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET P55 46 HETNAM P55 2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A HETNAM 2 P55 ][1,3,5]TRIAZINE-8-CARBONITRILE FORMUL P55 C18 H20 N8 RESIDUE P58 23 CONECT CAA 4 NAL HAA HAAA HAAB CONECT SAB 2 CAJ HSAB CONECT SAC 1 CAJ CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CAE CAK HAG CONECT CAH 3 CAF CAK HAH CONECT CAI 4 CAK NAL HAI HAIA CONECT CAJ 3 SAB SAC NAL CONECT CAK 3 CAG CAH CAI CONECT NAL 3 CAA CAI CAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HSAB 1 SAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI END HET P58 23 HETNAM P58 benzyl(methyl)carbamodithioic acid FORMUL P58 C9 H11 N1 S2 RESIDUE P5A 51 CONECT CB 4 CG CA HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT C 3 O CA N3S CONECT O 1 C CONECT N 3 CD CA HT1 CONECT CD 4 CG N HD1 HD2 CONECT CA 4 CB C N HA CONECT N3S 3 C S H3S CONECT S 4 N3S O1S O2S O5' CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H1'1 H1'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HT1 1 N CONECT HD1 1 CD CONECT HD2 1 CD CONECT HA 1 CA CONECT H3S 1 N3S CONECT H1'1 1 C5' CONECT H1'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H3T 1 O3' END HET P5A 51 HETNAM P5A '5'-O-(N-(L-PROLYL)-SULFAMOYL)ADENOSINE FORMUL P5A C15 H21 N7 O7 S1 RESIDUE P5B 72 CONECT C14 3 O1 N5 C5 CONECT O1 1 C14 CONECT N5 3 C14 C15 HN5 CONECT C15 4 N5 C18 C20 H15 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C18 C2 H191 H192 CONECT C20 3 C15 O5 N6 CONECT O5 1 C20 CONECT N6 3 C20 C21 HN6 CONECT C21 4 N6 C25 H211 H212 CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H17 CONECT C22 3 C17 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C16 C24 CONECT C26 3 C22 N1 N2 CONECT N1 2 C26 HN1 CONECT C2 3 C19 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 HN31 HN32 CONECT C1 4 C5 C12 H11A H12 CONECT N4 3 C5 S1 HN4 CONECT C5 4 C14 C1 N4 H5 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C9 H81 H82 H83 CONECT N2 3 C26 HN21 HN22 CONECT C10 3 C7 C6 H10 CONECT C7 3 C10 C3 H7 CONECT C3 3 C7 C4 N7 CONECT C4 3 C3 C11 C12 CONECT C11 3 C4 C6 H11 CONECT C6 3 C10 C11 H6 CONECT N7 3 C3 C13 HN7 CONECT C13 3 N7 C12 H13 CONECT C12 3 C1 C4 C13 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN6 1 N6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H13 1 C13 END HET P5B 72 HETSYN P5B 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMI HETSYN 2 P5B NO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZY HETSYN 3 P5B LAMIDE) HETNAM P5B N-(ETHYLSULFONYL)TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)METHYL HETNAM 2 P5B ]BENZYL}GLUTAMAMIDE FORMUL P5B C26 H33 N7 O5 S1 RESIDUE P5C 49 CONECT C2 3 N1 N5 N7 CONECT C3 3 C4 N5 H3 CONECT N1 2 C2 C6 CONECT C4 3 C3 C6 C8 CONECT C6 3 N1 C4 N11 CONECT C8 3 C4 O10 N9 CONECT C12 3 C13 C17 N11 CONECT C13 3 C12 C16 H13 CONECT C14 3 C15 C16 H14 CONECT C15 3 C14 C17 C18 CONECT C16 3 C13 C14 H16 CONECT C17 3 C12 C15 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O10 1 C8 CONECT N9 3 C8 HN9 HN9A CONECT N11 3 C6 C12 HN11 CONECT N5 2 C2 C3 CONECT N7 3 C2 C19 HN7 CONECT C19 4 N7 C24 C20 H19 CONECT C24 4 C19 N25 C23 H24 CONECT N25 3 C24 HN25 HN2A CONECT C23 4 C24 C22 H23 H23A CONECT C22 4 C23 C21 H22 H22A CONECT C21 4 C22 C20 H21 H21A CONECT C20 4 C19 C21 H20 H20A CONECT H3 1 C3 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT HN11 1 N11 CONECT HN7 1 N7 CONECT H19 1 C19 CONECT H24 1 C24 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 END HET P5C 49 HETNAM P5C 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl HETNAM 2 P5C )amino]pyrimidine-5-carboxamide FORMUL P5C C18 H24 N6 O1 RESIDUE P5D 39 CONECT C1 4 C2 CG H1 H1A CONECT N1 3 C2 HN1 HN1A CONECT C2 4 C1 N1 P3 H2 CONECT P3 4 C2 C4 O31 O32 CONECT C4 4 P3 C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 3 C5 O61 O62 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 O81 O82 CONECT CG 3 C1 CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT O31 2 P3 HO31 CONECT O32 1 P3 CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT O81 1 C8 CONECT O82 2 C8 HO82 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HZ 1 CZ CONECT HO31 1 O31 CONECT HO61 1 O61 CONECT HO82 1 O82 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET P5D 39 HETSYN P5D L-PHE-D-ASP PHOSPHINATE PSEUDODIPEPTIDE HETNAM P5D (2R)-2-{[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosp HETNAM 2 P5D horyl]methyl}butanedioic acid FORMUL P5D C13 H18 N1 O6 P1 RESIDUE P5F 101 CONECT PA 4 O1A O2A O5B O3P CONECT O1A 2 PA H1 CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H2 H3 CONECT C4B 4 C5B O4B C3B H4 CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H5 CONECT O3B 2 C3B H6 CONECT C2B 4 C3B O2B C1B H7 CONECT O2B 2 C2B H8 CONECT C1B 4 O4B C2B N9A H9 CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H10 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H11 H12 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H13 CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT N1 3 C2 C10 H14 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H15 CONECT C4 3 N3 O4 C4X CONECT O4 1 C4 CONECT C4X 3 C4 N5 C10 CONECT N5 3 C4X C5X C22 CONECT C5X 3 N5 C6 C9A CONECT C6 3 C5X C7 H16 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H17 H18 H19 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 H20 H21 H22 CONECT C9 3 C8 C9A H23 CONECT C9A 3 C5X C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4X N10 CONECT C1' 4 N10 C2' H24 H25 CONECT C2' 4 C1' O2' C3' H26 CONECT O2' 2 C2' H27 CONECT C3' 4 C2' O3' C4' H28 CONECT O3' 2 C3' H29 CONECT C4' 4 C3' O4' C5' H30 CONECT O4' 2 C4' H31 CONECT C5' 4 C4' O5' H32 H33 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 2 P H34 CONECT O2P 1 P CONECT O3P 2 PA P CONECT C21 3 C22 C23 H35 CONECT C22 3 N5 C21 H37 CONECT C23 3 C21 H39 N2 CONECT H1 1 O1A CONECT H2 1 C5B CONECT H3 1 C5B CONECT H4 1 C4B CONECT H5 1 C3B CONECT H6 1 O3B CONECT H7 1 C2B CONECT H8 1 O2B CONECT H9 1 C1B CONECT H10 1 C8A CONECT H11 1 N6A CONECT H12 1 N6A CONECT H13 1 C2A CONECT H14 1 N1 CONECT H15 1 N3 CONECT H16 1 C6 CONECT H17 1 C7M CONECT H18 1 C7M CONECT H19 1 C7M CONECT H20 1 C8M CONECT H21 1 C8M CONECT H22 1 C8M CONECT H23 1 C9 CONECT H24 1 C1' CONECT H25 1 C1' CONECT H26 1 C2' CONECT H27 1 O2' CONECT H28 1 C3' CONECT H29 1 O3' CONECT H30 1 C4' CONECT H31 1 O4' CONECT H32 1 C5' CONECT H33 1 C5' CONECT H34 1 O1P CONECT H35 1 C21 CONECT H37 1 C22 CONECT H39 1 C23 CONECT N2 2 C23 C1 CONECT C1 4 N2 C3 H36 H38 CONECT C3 3 C1 O1 O3 CONECT O1 2 C3 H40 CONECT O3 1 C3 CONECT H36 1 C1 CONECT H38 1 C1 CONECT H40 1 O1 END HET P5F 101 HETNAM P5F N-propargylglycine-modified flavin adenine dinucleotide FORMUL P5F C32 H40 N10 O17 P2 RESIDUE P5K 60 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 S4 N10 CONECT S4 2 C3 C5 CONECT C5 3 C1 S4 C6 CONECT C6 4 C5 C7 C8 C9 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT N10 3 C3 C14 HN10 CONECT C11 3 C2 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C23 C24 CONECT C14 3 N10 N15 O16 CONECT N15 3 C14 C17 HN15 CONECT O16 1 C14 CONECT C17 3 N15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C25 CONECT C22 3 C17 C21 C28 CONECT C23 4 N13 C29 H23 H23A CONECT C24 4 N13 C30 H24 H24A CONECT C25 3 C21 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C22 C27 H28 CONECT C29 4 C23 S31 H29 H29A CONECT C30 4 C24 S31 H30 H30A CONECT S31 4 C29 C30 O32 O33 CONECT O32 1 S31 CONECT O33 1 S31 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HN10 1 N10 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 END HET P5K 60 HETNAM P5K 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbo HETNAM 2 P5K nyl]thiophen-2-yl}-3-naphthalen-1-ylurea FORMUL P5K C24 H27 N3 O4 S2 RESIDUE P5M 36 CONECT O30 2 C2 H1 CONECT C2 3 O30 C3 C1 CONECT C3 3 C2 C9 C4 CONECT C9 3 C3 C10 H2 CONECT C10 3 C9 O27 C11 CONECT O27 2 C10 H3 CONECT C1 3 C2 C6 H4 CONECT C6 3 C1 O29 C5 CONECT O29 2 C6 H5 CONECT C5 3 C6 C4 H6 CONECT C4 3 C3 C5 O12 CONECT O12 2 C4 C11 CONECT C11 3 C10 O12 C14 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H7 CONECT C16 3 C15 O22 C17 CONECT O22 2 C16 H8 CONECT C19 3 C14 C18 H9 CONECT C18 3 C19 O21 C17 CONECT O21 2 C18 C23 CONECT C23 4 O21 H10 H11 H12 CONECT C17 3 C16 C18 O24 CONECT O24 2 C17 H13 CONECT H1 1 O30 CONECT H2 1 C9 CONECT H3 1 O27 CONECT H4 1 C1 CONECT H5 1 O29 CONECT H6 1 C5 CONECT H7 1 C15 CONECT H8 1 O22 CONECT H9 1 C19 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 O24 END HET P5M 36 HETSYN P5M Petunidin HETNAM P5M 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychrom HETNAM 2 P5M enium FORMUL P5M C16 H13 O7 1+ RESIDUE P5P 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 H6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET P5P 35 HETNAM P5P PURINE RIBOSIDE-5'-MONOPHOSPHATE FORMUL P5P C10 H13 N4 O7 P1 RESIDUE P5S 136 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 4 C2 O19 H1 H1A CONECT C2 4 C1 C3 O37 H2 CONECT C3 4 C2 O16 H3 H3A CONECT CA 4 C N CB HA CONECT CB 4 CA OG HB HBA CONECT OG 2 CB P12 CONECT P12 4 OG O13 O15 O16 CONECT O13 1 P12 CONECT O15 2 P12 HO15 CONECT O16 2 C3 P12 CONECT C17 3 O18 O19 C20 CONECT O18 1 C17 CONECT O19 2 C1 C17 CONECT C20 4 C17 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 H36 H36A H36B CONECT O37 2 C2 C38 CONECT C38 3 O37 C39 O47 CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C48 H46 H46A CONECT O47 1 C38 CONECT C48 4 C46 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C51 C53 H52 H52A CONECT C53 4 C52 C54 H53 H53A CONECT C54 4 C53 C55 H54 H54A CONECT C55 4 C54 C56 H55 H55A CONECT C56 4 C55 H56 H56A H56B CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HO15 1 O15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H56B 1 C56 CONECT HXT 1 OXT END HET P5S 136 HETSYN P5S phosphatidyl serine HETNAM P5S O-[(R)-{[(2R)-2,3-bis(octadecanoyloxy)propyl]oxy}(hydro HETNAM 2 P5S xy)phosphoryl]-L-serine FORMUL P5S C42 H82 N1 O10 P1 RESIDUE P61 47 CONECT C 3 O CA OXT CONECT F 1 CE1 CONECT N 2 CA C4A CONECT O 2 C HO CONECT P 4 O1P O2P O3P O4P CONECT N1 3 C2 C6 HN CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT CA 3 C N CB CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT O1P 2 P HO1P CONECT C2A 4 C2 H2A H2AA H2AB CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT C4A 3 N C4 H4A CONECT O4P 2 P C5A CONECT C5A 4 C5 O4P H5A H5AA CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 F CZ CD1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 1 C CONECT HO 1 O CONECT HO3 1 O3 CONECT H6 1 C6 CONECT HN 1 N1 CONECT HB 1 CB CONECT HBA 1 CB CONECT HOH 1 OH CONECT HO1P 1 O1P CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT HO3P 1 O3P CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 END HET P61 47 HETNAM P61 (2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2- HETNAM 2 P61 methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}me HETNAM 3 P61 thyl]imino}propanoic acid FORMUL P61 C17 H18 F1 N2 O8 P1 RESIDUE P63 45 CONECT N01 2 C02 N05 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 C25 CONECT C04 3 C03 N05 N06 CONECT N05 3 N01 C04 C09 CONECT N06 2 C04 C07 CONECT C07 3 N06 N08 N17 CONECT N08 2 C07 C09 CONECT C09 3 N05 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C07 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C25 2 C03 N26 CONECT N26 1 C25 CONECT N27 3 C20 C28 HN27 CONECT C28 3 N27 O29 C30 CONECT O29 1 C28 CONECT C30 4 C28 H301 H302 H303 CONECT H02 1 C02 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET P63 45 HETNAM P63 N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIA HETNAM 2 P63 ZIN-2-YLAMINO)PHENYL)ACETAMIDE FORMUL P63 C20 H16 N8 O1 RESIDUE P65 38 CONECT NH2 3 C5 H1 H2 CONECT C5 3 NH2 N4 C6 CONECT N4 2 C5 C3 CONECT C3 3 N4 NH1 N2 CONECT NH1 3 C3 H3 H4 CONECT N2 2 C3 C1 CONECT C6 3 C5 C1 O7 CONECT C1 3 N2 C6 CM1 CONECT CM1 4 C1 H5 H6 H7 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8 H9 CONECT C9 4 C8 C10 H10 H11 CONECT C10 4 C9 O11 H12 H13 CONECT O11 2 C10 C12 CONECT C12 3 O11 C17 C13 CONECT C17 3 C12 C16 H14 CONECT C16 3 C17 CL3 C15 CONECT CL3 1 C16 CONECT C15 3 C16 CL2 C14 CONECT CL2 1 C15 CONECT C14 3 C15 C13 H15 CONECT C13 3 C12 C14 CL1 CONECT CL1 1 C13 CONECT H1 1 NH2 CONECT H2 1 NH2 CONECT H3 1 NH1 CONECT H4 1 NH1 CONECT H5 1 CM1 CONECT H6 1 CM1 CONECT H7 1 CM1 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C17 CONECT H15 1 C14 END HET P65 38 HETNAM P65 2,4-diamino-6-methyl-5-[3-(2,4,5-trichlorophenoxy)propy HETNAM 2 P65 loxy]pyrimidine FORMUL P65 C14 H15 Cl3 N4 O2 RESIDUE P66 46 CONECT N1 2 C7 N6 CONECT N3 3 C4 C1 N2 CONECT C4 3 N3 C5 C6 CONECT C5 3 C4 C8 F1 CONECT C6 3 C4 C10 F2 CONECT C7 3 N1 N4 C2 CONECT C8 3 C5 C9 H8 CONECT C10 3 C6 C9 H10 CONECT C13 3 C14 C12 H13 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 CL1 C12 CONECT C20 4 C21 C19 H20 H20A CONECT C21 4 C20 C19 H21 H21A CONECT C19 4 C20 C21 N5 H19 CONECT N5 3 C19 C18 HN5 CONECT C18 3 N5 O1 C14 CONECT O1 1 C18 CONECT C14 3 C13 C15 C18 CONECT C16 3 C15 C17 H16 CONECT CL1 1 C17 CONECT C12 3 C13 C17 N4 CONECT N4 3 C7 C12 HN4 CONECT N6 2 N1 C11 CONECT C11 3 N6 C1 H11 CONECT C1 3 N3 C11 C2 CONECT C2 3 C7 C1 C3 CONECT C3 3 C2 N2 H3 CONECT N2 2 N3 C3 CONECT F1 1 C5 CONECT C9 3 C8 C10 H9 CONECT F2 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H19 1 C19 CONECT HN5 1 N5 CONECT H16 1 C16 CONECT HN4 1 N4 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H9 1 C9 END HET P66 46 HETNAM P66 4-chloro-N-cyclopropyl-3-{[1-(2,6-difluorophenyl)-1H-py HETNAM 2 P66 razolo[3,4-d]pyridazin-4-yl]amino}benzamide FORMUL P66 C21 H15 Cl1 F2 N6 O1 RESIDUE P68 44 CONECT BR1 1 C8 CONECT C8 3 BR1 C7 C9 CONECT C7 3 C8 C6 H1 CONECT C6 3 C7 C5 H2 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C5 H4 CONECT C5 3 C6 C10 N2 CONECT N2 3 C5 C4 H5 CONECT C4 3 N2 O N1 CONECT O 1 C4 CONECT N1 3 C4 C1 H6 CONECT C1 4 N1 C2 C3 C12 CONECT C2 4 C1 H7 H8 H9 CONECT C3 4 C1 H10 H11 H12 CONECT C12 3 C1 C17 C13 CONECT C17 3 C12 C16 H13 CONECT C16 3 C17 C18 C15 CONECT C18 3 C16 N4 C19 CONECT N4 2 C18 O2 CONECT O2 2 N4 H14 CONECT C19 4 C18 H15 H16 H17 CONECT C15 3 C16 C14 H18 CONECT C14 3 C15 C13 H19 CONECT C13 3 C12 C14 H20 CONECT H1 1 C7 CONECT H2 1 C6 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 N2 CONECT H6 1 N1 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C17 CONECT H14 1 O2 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C15 CONECT H19 1 C14 CONECT H20 1 C13 END HET P68 44 HETNAM P68 1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]p HETNAM 2 P68 henyl}propan-2-yl)urea FORMUL P68 C18 H20 Br1 N3 O2 RESIDUE P6C 28 CONECT N17 3 C16 H171 H172 CONECT C16 3 N17 N15 N7 CONECT N15 2 C16 C14 CONECT C14 3 N15 C9 N13 CONECT C9 3 C14 N10 C8 CONECT N10 2 C9 C11 CONECT C8 3 C9 N7 C5 CONECT N7 2 C16 C8 CONECT C5 4 C8 C6 C4 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C4 4 C5 H41 H42 H43 CONECT N13 2 C14 C12 CONECT C12 3 N13 C11 H12 CONECT C11 3 N10 C12 C1 CONECT C1 3 C11 O2 O3 CONECT O2 2 C1 H2 CONECT O3 1 C1 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H12 1 C12 CONECT H2 1 O2 END HET P6C 28 HETNAM P6C 2-AMINO-4-ISOPROPYL-PTERIDINE-6-CARBOXYLIC ACID FORMUL P6C C10 H11 N5 O2 RESIDUE P6F 34 CONECT P1 4 O1P O2P O3P O1 CONECT O1P 2 P1 HO1P CONECT O2P 2 P1 HO2P CONECT O3P 1 P1 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 H1 H1A CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 P2 CONECT P2 4 O6 O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HO5P CONECT O6P 2 P2 HO6P CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO5P 1 O5P CONECT HO6P 1 O6P END HET P6F 34 HETNAM P6F 1,6-di-O-phosphono-D-fructose FORMUL P6F C6 H14 O12 P2 RESIDUE P6G 45 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 H19 CONECT H1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 O19 END HET P6G 45 HETSYN P6G POLYETHYLENE GLYCOL PEG400 HETNAM P6G HEXAETHYLENE GLYCOL FORMUL P6G C12 H26 O7 RESIDUE P6L 126 CONECT C1 4 C2 O12 H11 H12 CONECT C2 4 C1 O3 C50 H2 CONECT O3 2 C2 HO3 CONECT O4 2 C5 C14 CONECT C5 4 O4 C6 C7 H5 CONECT C6 4 C5 O8 H61 H62 CONECT C7 4 C5 O9 H71 H72 CONECT O8 2 C6 C16 CONECT O9 2 C7 P11 CONECT O10 1 P11 CONECT P11 4 O9 O10 O12 O13 CONECT O12 2 C1 P11 CONECT O13 2 P11 H13 CONECT C14 3 O4 O15 C18 CONECT O15 1 C14 CONECT C16 3 O8 O17 C27 CONECT O17 1 C16 CONECT C18 4 C14 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C37 H261 H262 CONECT C27 4 C16 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C38 H361 H362 CONECT C37 4 C26 C45 H371 H372 CONECT C38 4 C36 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C37 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C2 O51 H501 H502 CONECT O51 2 C50 H51 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H13 1 O13 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H51 1 O51 END HET P6L 126 HETNAM P6L (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETNAM 2 P6L ORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADE HETNAM 3 P6L C-8-ENOATE FORMUL P6L C40 H75 O10 P1 RESIDUE P6P 29 CONECT P 4 O6 O1P O2P O3P CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 P C6 CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO1P 1 O1P CONECT HO2P 1 O2P END HET P6P 29 HETSYN P6P alpha fructose-6-phosphate HETNAM P6P 6-O-phosphono-alpha-D-fructofuranose FORMUL P6P C6 H13 O9 P1 RESIDUE P6T 34 CONECT O1 2 C1 P1 CONECT C1 4 O1 C2 H1 H1A CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O63 2 P6 HO63 CONECT P6 4 O63 O61 O62 O6 CONECT O61 2 P6 HO61 CONECT O62 1 P6 CONECT O6 2 C6 P6 CONECT O5 2 C5 HO5 CONECT O4 2 C4 HO4 CONECT O3 2 C3 HO3 CONECT O2 1 C2 CONECT P1 4 O1 O13 O11 O12 CONECT O13 1 P1 CONECT O11 2 P1 HO11 CONECT O12 2 P1 HO12 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO63 1 O63 CONECT HO61 1 O61 CONECT HO5 1 O5 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT HO11 1 O11 CONECT HO12 1 O12 END HET P6T 34 HETNAM P6T 1,6-di-O-phosphono-D-tagatose FORMUL P6T C6 H14 O12 P2 RESIDUE P74 67 CONECT C01 3 C04 C02 C3 CONECT C04 2 C01 C05 CONECT C05 2 C04 C06 CONECT C06 4 C05 N H061 H062 CONECT N 3 C06 C07 H CONECT C1 3 C2 C3 C7 CONECT N1 3 C2 C03 C16 CONECT O1 2 C7 H1 CONECT C02 3 C01 C4 H02 CONECT C2 4 C1 N1 H21C H22C CONECT N2 3 C10 C11 C13 CONECT C03 4 N1 C8 H031 H032 CONECT C3 3 C01 C1 H3 CONECT C4 3 C02 C7 I2 CONECT C7 3 C1 O1 C4 CONECT C8 4 C03 C10 H81C H82C CONECT C10 4 N2 C8 C15 H10 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 N2 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C10 C16 H151 H152 CONECT C16 4 N1 C15 H161 H162 CONECT I2 1 C4 CONECT C07 3 N O01 O CONECT O01 2 C07 C08 CONECT C08 4 O01 C09 C17 C CONECT C09 4 C08 H091 H092 H093 CONECT C17 4 C08 H171 H172 H173 CONECT C 4 C08 HC1 HC2 HC3 CONECT O 1 C07 CONECT H02 1 C02 CONECT H3 1 C3 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H 1 N CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H1 1 O1 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H093 1 C09 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET P74 67 HETNAM P74 TERT-BUTYL [3-(3-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHY HETNAM 2 P74 L}-4-HYDROXY-5-IODOPHENYL)PROP-2-YN-1-YL]CARBAMATE FORMUL P74 C24 H36 I1 N3 O3 RESIDUE P76 58 CONECT N1 3 C2 C7 HN1 CONECT C2 4 N1 C3 C29 H2 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 O6 HN5 CONECT O6 2 N5 HO6 CONECT C7 3 N1 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C14 CONECT C10 4 N9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C15 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 N9 C13 H14 H14A CONECT C15 3 C12 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 2 C18 C22 CONECT C22 2 C21 C23 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 4 C2 C30 O31 H29 CONECT C30 4 C29 H30 H30A H30B CONECT O31 2 C29 HO31 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN5 1 N5 CONECT HO6 1 O6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT HO31 1 O31 END HET P76 58 HETNAM P76 N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-[4-( HETNAM 2 P76 phenylethynyl)phenyl]piperidine-1-carboxamide FORMUL P76 C24 H27 N3 O4 RESIDUE P77 49 CONECT S 2 C4 C7 CONECT CL 1 C1 CONECT C1 3 CL C2 C6 CONECT N1 3 C5 C12 C13 CONECT C2 3 C1 C3 H2 CONECT N2 3 C15 C16 C19 CONECT C3 3 C2 C4 H3 CONECT N3 3 C17 C18 C20 CONECT C4 3 S C3 C5 CONECT C5 3 N1 C4 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 S C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N1 C7 C11 CONECT C13 4 N1 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 N2 C14 H15 H15A CONECT C16 4 N2 C17 H16 H16A CONECT C17 4 N3 C16 H17 H17A CONECT C18 4 N3 C19 H18 H18A CONECT C19 4 N2 C18 H19 H19A CONECT C20 4 N3 H20 H20A H20B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET P77 49 HETNAM P77 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phen HETNAM 2 P77 othiazine FORMUL P77 C20 H24 Cl1 N3 S1 RESIDUE P78 60 CONECT C1 3 S2 C5 C6 CONECT O1 1 S1 CONECT S1 4 O1 C28 C31 O33 CONECT C2 3 C14 C20 H2 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 N12 CONECT C4 3 C3 C5 C10 CONECT C5 3 C1 C4 H5 CONECT C6 4 C1 C7 C8 C9 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT C10 3 C4 O11 N26 CONECT C11 3 C12 C19 H11 CONECT O11 1 C10 CONECT C12 3 C11 C14 H12 CONECT N12 3 C3 C13 HN12 CONECT C13 3 N12 O14 N15 CONECT C14 3 C2 C12 H14 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C11 C18 C20 CONECT C20 3 C2 C19 C21 CONECT C21 3 C16 C20 H21 CONECT N26 3 C10 C27 C32 CONECT C27 4 N26 C28 H27 H27A CONECT C28 4 S1 C27 H28 H28A CONECT C31 4 S1 C32 H31 H31A CONECT C32 4 N26 C31 H32 H32A CONECT O33 1 S1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 END HET P78 60 HETNAM P78 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbo HETNAM 2 P78 nyl]thiophen-2-yl}-3-naphthalen-2-ylurea FORMUL P78 C24 H27 N3 O4 S2 RESIDUE P79 63 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N4 C5 CONECT N3 3 N4 C6 C7 CONECT N4 2 C2 N3 CONECT C5 4 C2 C21 C22 C23 CONECT C6 3 C1 N3 N20 CONECT C7 4 N3 C8 H7 H7A CONECT C8 3 C7 N9 O10 CONECT N9 3 C8 C28 C32 CONECT O10 1 C8 CONECT C11 3 N12 O13 N20 CONECT N12 3 C11 C14 HN12 CONECT O13 1 C11 CONECT C14 3 N12 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C24 CONECT C18 3 C17 C19 C27 CONECT C19 3 C14 C18 H19 CONECT N20 3 C6 C11 HN20 CONECT C21 4 C5 H21 H21A H21B CONECT C22 4 C5 H22 H22A H22B CONECT C23 4 C5 H23 H23A H23B CONECT C24 3 C17 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C18 C26 H27 CONECT C28 4 N9 C29 H28 H28A CONECT C29 4 C28 S30 H29 H29A CONECT S30 4 C29 C31 O33 O34 CONECT C31 4 S30 C32 H31 H31A CONECT C32 4 N9 C31 H32 H32A CONECT O33 1 S30 CONECT O34 1 S30 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN12 1 N12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 END HET P79 63 HETNAM P79 1-{3-tert-butyl-1-[2-(1,1-dioxidothiomorpholin-4-yl)-2- HETNAM 2 P79 oxoethyl]-1H-pyrazol-5-yl}-3-naphthalen-2-ylurea FORMUL P79 C24 H29 N5 O4 S1 RESIDUE P7A 58 CONECT C1 3 O1 N2 N9 CONECT N1 3 C2 C20 C24 CONECT O1 1 C1 CONECT S1 2 C2 C13 CONECT C2 3 N1 S1 C10 CONECT N2 3 C1 C3 HN2 CONECT O2 1 S2 CONECT S2 4 O2 O3 C21 C23 CONECT C3 3 N2 C4 C8 CONECT O3 1 S2 CONECT C4 3 C3 C5 C31 CONECT C5 3 C4 C6 C34 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N9 3 C1 C10 HN9 CONECT C10 3 C2 N9 C14 CONECT C13 3 S1 C14 C16 CONECT C14 3 C10 C13 H14 CONECT C16 4 C13 C17 C18 C19 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT C19 4 C16 H19 H19A H19B CONECT C20 4 N1 C21 H20 H20A CONECT C21 4 S2 C20 H21 H21A CONECT C23 4 S2 C24 H23 H23A CONECT C24 4 N1 C23 H24 H24A CONECT C31 3 C4 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C5 C33 H34 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET P7A 58 HETNAM P7A 1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thioph HETNAM 2 P7A en-3-yl]-3-naphthalen-1-ylurea FORMUL P7A C23 H27 N3 O3 S2 RESIDUE P7B 61 CONECT C1 3 S2 C5 C6 CONECT S2 2 C1 C3 CONECT C3 3 S2 C4 N12 CONECT C4 3 C3 C5 C10 CONECT C5 3 C1 C4 H5 CONECT C6 4 C1 C7 C8 C9 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT C10 3 C4 O11 N26 CONECT O11 1 C10 CONECT N12 3 C3 C13 HN12 CONECT C13 3 N12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 C25 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C24 H25 CONECT N26 3 C10 C27 C32 CONECT C27 4 N26 C28 H27 H27A CONECT C28 4 C27 N29 H28 H28A CONECT N29 3 C28 C30 HN29 CONECT C30 3 N29 C31 O33 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 N26 C31 H32 H32A CONECT O33 1 C30 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HN12 1 N12 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN29 1 N29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 END HET P7B 61 HETNAM P7B 1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]th HETNAM 2 P7B iophen-2-yl}-3-naphthalen-1-ylurea FORMUL P7B C25 H28 N4 O3 S1 RESIDUE P7C 69 CONECT CL1 1 C24 CONECT N2 3 C36 C37 C38 CONECT S2 2 C3 C11 CONECT CL2 1 C20 CONECT C3 3 S2 C4 N12 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C11 H5 CONECT C7 4 C14 H7 H7A H7B CONECT C8 4 C14 H8 H8A H8B CONECT C10 3 C4 O11 N26 CONECT C11 3 S2 C5 C14 CONECT O11 1 C10 CONECT N12 3 C3 C13 HN12 CONECT C13 3 N12 O14 N15 CONECT C14 4 C7 C8 C11 C22 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 3 N15 C17 C24 CONECT C17 3 C16 C23 H17 CONECT C19 3 C20 C23 H19 CONECT C20 3 CL2 C19 C24 CONECT C22 4 C14 H22 H22A H22B CONECT C23 3 C17 C19 H23 CONECT C24 3 CL1 C16 C20 CONECT C25 4 N26 C28 H25 H25A CONECT C26 3 N29 C33 O33 CONECT N26 3 C10 C25 C34 CONECT C28 4 C25 N29 H28 H28A CONECT N29 3 C26 C28 C35 CONECT C33 4 C26 C34 H33 H33A CONECT O33 1 C26 CONECT C34 4 N26 C33 H34 H34A CONECT C35 4 N29 C36 H35 H35A CONECT C36 4 N2 C35 H36 H36A CONECT C37 4 N2 H37 H37A H37B CONECT C38 4 N2 H38 H38A H38B CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN12 1 N12 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 END HET P7C 69 HETNAM P7C 1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1, HETNAM 2 P7C 4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichloro HETNAM 3 P7C phenyl)urea FORMUL P7C C25 H33 Cl2 N5 O3 S1 RESIDUE P7I 15 CONECT NAA 3 CAE HNAA HNAB CONECT OAB 2 PAG HOAB CONECT OAC 2 PAG HOAC CONECT OAD 1 PAG CONECT CAE 4 NAA CAF HAE HAEA CONECT CAF 4 CAE PAG HAF HAFA CONECT PAG 4 OAB OAC OAD CAF CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF END HET P7I 15 HETNAM P7I (2-aminoethyl)phosphonic acid FORMUL P7I C2 H8 N1 O3 P1 RESIDUE P7Y 19 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT C2 3 C1 C1' H2 CONECT O2 1 N1 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' O2' C3' CONECT O2' 2 C2' HO2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET P7Y 19 HETSYN P7Y (E)-1-(2'-hydroxyphenyl)-2-nitroethene HETNAM P7Y 2-[(E)-2-nitroethenyl]phenol FORMUL P7Y C8 H7 N1 O3 RESIDUE P80 19 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT C2 3 C1 C1' H2 CONECT O2 1 N1 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' HO3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2' 1 C2' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET P80 19 HETSYN P80 (E)-1-(3'-hydroxyphenyl)-2-nitroethene HETNAM P80 3-[(E)-2-nitroethenyl]phenol FORMUL P80 C8 H7 N1 O3 RESIDUE P81 19 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT C2 3 C1 C1' H2 CONECT O2 1 N1 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' O4' C5' CONECT O4' 2 C4' HO4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET P81 19 HETSYN P81 (E)-1-(4'-hydroxyphenyl)-2-nitroethene HETNAM P81 4-[(E)-2-nitroethenyl]phenol FORMUL P81 C8 H7 N1 O3 RESIDUE P83 36 CONECT C1 3 C2 C9A H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C31 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C4B C9A CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 N9 CONECT N9 3 C8A C9A C91 CONECT C9A 3 C1 C4A N9 CONECT C91 4 N9 C92 H911 H912 CONECT C92 4 C91 H921 H922 H923 CONECT C31 4 C3 N32 H311 H312 CONECT N32 3 C31 C33 H32 CONECT C33 4 N32 H331 H332 H333 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H32 1 N32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET P83 36 HETNAM P83 1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine FORMUL P83 C16 H18 N2 RESIDUE P84 39 CONECT C1 3 C2 C4 C8 CONECT C2 3 C1 C3 O16 CONECT C3 3 C2 C6 I15 CONECT C4 4 C1 N5 H41C H42C CONECT N5 3 C4 C9 C14 CONECT C6 3 C3 C10 H6 CONECT C8 3 C1 C10 H8 CONECT C9 4 N5 H91C H92C H93C CONECT C10 3 C6 C8 I17 CONECT I15 1 C3 CONECT O16 2 C2 H16 CONECT I17 1 C10 CONECT C11 4 N6 C15 H111 H112 CONECT C12 4 C13 N6 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N5 C13 C15 H141 CONECT N6 3 C11 C12 C16 CONECT C15 4 C11 C14 H151 H152 CONECT C16 4 N6 H161 H162 H163 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H8 1 C8 CONECT H16 1 O16 CONECT H6 1 C6 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H141 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET P84 39 HETNAM P84 2,4-BIS(IODANYL)-6-[[METHYL-(1-METHYLPIPERIDIN-4-YL)AMI HETNAM 2 P84 NO]METHYL]PHENOL FORMUL P84 C14 H20 I2 N2 O1 RESIDUE P85 56 CONECT F55 1 C26 CONECT C26 3 F55 C27 C25 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C23 H281 CONECT C25 3 C26 C24 H251 CONECT C24 3 C25 C23 H241 CONECT C23 3 C28 C24 C22 CONECT C22 4 C23 N21 H221 H222 CONECT N21 3 C22 C19 H211 CONECT C19 3 N21 O20 C16 CONECT O20 1 C19 CONECT C16 4 C19 C17 C15 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 N13 H182 H181 CONECT N13 3 C18 C14 C11 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C16 C14 H151 H152 CONECT C11 4 N13 C12 C1 H111 CONECT C12 4 C11 H123 H122 H121 CONECT C1 3 C11 C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C10 3 C5 C9 H101 CONECT C9 3 C10 C8 H91 CONECT C8 3 C9 C7 H81 CONECT C7 3 C6 C8 H71 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H251 1 C25 CONECT H241 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 N21 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H111 1 C11 CONECT H123 1 C12 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H101 1 C10 CONECT H91 1 C9 CONECT H81 1 C8 CONECT H71 1 C7 END HET P85 56 HETNAM P85 N-[(4-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-yleth HETNAM 2 P85 yl]piperidine-4-carboxamide FORMUL P85 C25 H27 F1 N2 O1 RESIDUE P86 45 CONECT C01 3 C02 C3 I1 CONECT C1 3 C2 C3 C7 CONECT N1 3 C2 C03 C16 CONECT O1 2 C7 H1 CONECT C02 3 C01 C4 H02 CONECT C2 4 C1 N1 H21C H22C CONECT N2 3 C10 C11 C13 CONECT C03 4 N1 C8 H031 H032 CONECT C3 3 C01 C1 H3 CONECT C4 3 C02 C7 I2 CONECT C7 3 C1 O1 C4 CONECT C8 4 C03 C10 H81C H82C CONECT C10 4 N2 C8 C15 H10 CONECT C11 4 N2 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 N2 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C10 C16 H151 H152 CONECT C16 4 N1 C15 H161 H162 CONECT I1 1 C01 CONECT I2 1 C4 CONECT H02 1 C02 CONECT H3 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H1 1 O1 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET P86 45 HETNAM P86 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4,6-DIIODOPH HETNAM 2 P86 ENOL FORMUL P86 C16 H24 I2 N2 O1 RESIDUE P88 65 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 O1 C5 CONECT O1 2 N1 C4 CONECT C2 4 C1 C3 C4 H2 CONECT N2 2 C19 C20 CONECT O2 2 C7 C8 CONECT C3 4 C2 H3 H3A H3B CONECT O3 1 C23 CONECT C4 3 O1 C2 C6 CONECT O4 2 C23 HO4 CONECT C5 3 N1 C6 C24 CONECT C6 3 C4 C5 C7 CONECT C7 4 O2 C6 H7 H7A CONECT C8 3 O2 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C11 C15 C22 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 H18 CONECT C19 3 N2 C18 C23 CONECT C20 3 N2 C21 H20 CONECT C21 3 C17 C20 C22 CONECT C22 3 C14 C21 H22 CONECT C23 3 O3 O4 C19 CONECT C24 3 C5 C25 C29 CONECT C25 3 C24 C26 CL1 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 CL2 CONECT CL1 4 C25 HL1 HL1A HL1B CONECT CL2 4 C29 HL2 HL2A HL2B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HL1 1 CL1 CONECT HL1A 1 CL1 CONECT HL1B 1 CL1 CONECT HL2 1 CL2 CONECT HL2A 1 CL2 CONECT HL2B 1 CL2 END HET P88 65 HETNAM P88 7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol HETNAM 2 P88 -4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid FORMUL P88 C31 H28 N2 O4 RESIDUE P89 61 CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT CAD 4 CAA CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 3 CAK OAC CA CONECT OAC 1 CAL CONECT CA 4 CAL N4A HA1C HA2C CONECT N4A 2 CA C4A CONECT C4A 3 N4A C4 H4A CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 H3 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT OP1 2 P HP1 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT H4A 1 C4A CONECT H3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HP2 1 OP2 CONECT HP1 1 OP1 CONECT HP3 1 OP3 CONECT HP5 1 P END HET P89 61 HETNAM P89 1-{[(1E)-(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXY-LAMBDA^5^- HETNAM 2 P89 PHOSPHANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLIDENE]AMINO}UN HETNAM 3 P89 DECAN-2-ONE FORMUL P89 C19 H33 N2 O6 P1 RESIDUE P8D 29 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C2 HN1 HN1A CONECT C2 4 C1 N1 P3 H2 CONECT P3 4 C2 C4 O31 O32 CONECT C4 4 P3 C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 3 C5 O61 O62 CONECT C7 4 C5 C8 H7 H7A CONECT C8 3 C7 O81 O82 CONECT O31 1 P3 CONECT O32 2 P3 H12 CONECT O61 2 C6 H13 CONECT O62 1 C6 CONECT O81 2 C8 H16 CONECT O82 1 C8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H12 1 O32 CONECT H13 1 O61 CONECT H16 1 O81 END HET P8D 29 HETSYN P8D (2R)-2-{[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]met HETSYN 2 P8D hyl}butanedioic acid HETNAM P8D phosphinate pseudodipeptide L-Ala-D-Asp FORMUL P8D C7 H14 N1 O6 P1 RESIDUE P8H 40 CONECT C1 3 C2 C6 BR8 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 O9 N10 CONECT BR8 1 C1 CONECT O9 1 C7 CONECT N10 3 C7 C11 C13 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C15 H12 H12A CONECT C13 4 N10 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C12 C14 N16 H15 CONECT N16 3 C15 C17 C20 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 N16 C19 H20 H20A CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 END HET P8H 40 HETNAM P8H 3-bromo-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]py HETNAM 2 P8H ridine FORMUL P8H C15 H20 Br1 N3 O1 RESIDUE P8P 70 CONECT O1 2 P1 P2 CONECT P1 4 O1 O11 O12 O13 CONECT P2 4 O1 O21 O22 O23 CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O13 2 P1 C1C CONECT C1A 3 O1A C2A O2C CONECT O1A 1 C1A CONECT C1B 3 O1B C2B O3C CONECT O1B 1 C1B CONECT C1C 4 O13 C2C H1C H1CA CONECT O21 1 P2 CONECT O22 2 P2 HO22 CONECT O23 2 P2 HO23 CONECT C2A 4 C1A C3A H2A H2AA CONECT C2B 4 C1B C3B H2B H2BA CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C1A C2C CONECT C3A 4 C2A C4A H3A H3AA CONECT C3B 4 C2B C4B H3B H3BA CONECT C3C 4 C2C O3C H3C H3CA CONECT O3C 2 C1B C3C CONECT C4A 4 C3A C5A H4A H4AA CONECT C4B 4 C3B H4B H4BA C16 CONECT C5A 4 C4A C6A H5A H5AA CONECT C6A 4 C5A C7A H6A H6AA CONECT C7A 4 C6A C8A H7A H7AA CONECT C8A 4 C7A H8A H8AA H8AB CONECT HO11 1 O11 CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2C 1 C2C CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT C16 4 C4B C17 H30 H31 CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A CONECT C17 4 C16 C18 H32 H33 CONECT C18 4 C17 C19 H34 H35 CONECT C19 4 C18 H36 H37 H38 CONECT H30 1 C16 CONECT H31 1 C16 CONECT H32 1 C17 CONECT H33 1 C17 CONECT H34 1 C18 CONECT H35 1 C18 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C19 END HET P8P 70 HETSYN P8P dioctanoylglycerol pyrophosphate HETNAM P8P (2R)-3-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}propan HETNAM 2 P8P e-1,2-diyl dioctanoate FORMUL P8P C19 H38 O11 P2 RESIDUE P8S 30 CONECT F8C 1 C8 CONECT C8 4 F8C F8A F8B C7 CONECT F8A 1 C8 CONECT F8B 1 C8 CONECT C7 4 C8 F7A F7B C6 CONECT F7A 1 C7 CONECT F7B 1 C7 CONECT C6 4 C7 F6A F6B C5 CONECT F6A 1 C6 CONECT F6B 1 C6 CONECT C5 4 C6 F5B F5A C4 CONECT F5B 1 C5 CONECT F5A 1 C5 CONECT C4 4 C5 F4A F4B C3 CONECT F4A 1 C4 CONECT F4B 1 C4 CONECT C3 4 C4 F3B F3A C2 CONECT F3B 1 C3 CONECT F3A 1 C3 CONECT C2 4 C3 F2A F2B C1 CONECT F2A 1 C2 CONECT F2B 1 C2 CONECT C1 4 C2 F1B F1A S1 CONECT F1B 1 C1 CONECT F1A 1 C1 CONECT S1 4 C1 O3 O1 O2 CONECT O3 1 S1 CONECT O1 2 S1 H1 CONECT O2 1 S1 CONECT H1 1 O1 END HET P8S 30 HETSYN P8S perfluorooctane sulfonate HETNAM P8S heptadecafluoro-1-octanesulfonic acid FORMUL P8S C8 H1 F17 O3 S1 RESIDUE P8X 120 CONECT C1 4 C2 C19 C20 N21 CONECT C2 4 C1 C3 C25 C26 CONECT C3 4 C2 C4 C30 H3 CONECT C4 3 C3 C5 N21 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N22 CONECT C7 4 C6 C8 C36 C37 CONECT C8 4 C7 C9 C41 H8 CONECT C9 3 C8 C10 N22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N23 CONECT C12 4 C11 C13 C46 C47 CONECT C13 3 C12 C14 C48 CONECT C14 3 C13 C15 N23 CONECT C15 4 C14 C16 C64 H15 CONECT C16 3 C15 C17 N24 CONECT C17 4 C16 C18 C54 C55 CONECT C18 4 C17 C19 C60 H18 CONECT C19 4 C1 C18 N24 H19 CONECT C20 4 C1 H20 H20A H20B CONECT N21 3 C1 C4 HN21 CONECT N22 2 C6 C9 CONECT N23 2 C11 C14 CONECT N24 2 C16 C19 CONECT C25 4 C2 H25 H25A H25B CONECT C26 4 C2 C27 H26 H26A CONECT C27 3 C26 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 HO29 CONECT C30 4 C3 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 3 C31 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 HO34 CONECT C36 4 C7 H36 H36A H36B CONECT C37 4 C7 C38 H37 H37A CONECT C38 3 C37 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 HO40 CONECT C41 4 C8 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 O44 O45 CONECT O44 1 C43 CONECT O45 2 C43 HO45 CONECT C46 4 C12 H46 H46A H46B CONECT C47 4 C12 H47 H47A H47B CONECT C48 4 C13 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 3 C49 O51 O52 CONECT O51 1 C50 CONECT O52 2 C50 HO52 CONECT C54 4 C17 H54 H54A H54B CONECT C55 4 C17 C56 H55 H55A CONECT C56 4 C55 C57 H56 H56A CONECT C57 3 C56 O58 O59 CONECT O58 1 C57 CONECT O59 2 C57 HO59 CONECT C60 4 C18 C61 H60 H60A CONECT C61 3 C60 O62 O63 CONECT O62 1 C61 CONECT O63 2 C61 HO63 CONECT C64 4 C15 H64 H64A H64B CONECT H5 1 C5 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H30 1 C30 CONECT H60 1 C60 CONECT H20A 1 C20 CONECT H30A 1 C30 CONECT H60A 1 C60 CONECT H20B 1 C20 CONECT H10 1 C10 CONECT H31 1 C31 CONECT H41 1 C41 CONECT H31A 1 C31 CONECT H41A 1 C41 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HO29 1 O29 CONECT H3 1 C3 CONECT HO34 1 O34 CONECT HO40 1 O40 CONECT H54 1 C54 CONECT H64 1 C64 CONECT H54A 1 C54 CONECT H64A 1 C64 CONECT H54B 1 C54 CONECT H64B 1 C64 CONECT HO45 1 O45 CONECT H25 1 C25 CONECT H55 1 C55 CONECT HO52 1 O52 CONECT H25A 1 C25 CONECT H55A 1 C55 CONECT H25B 1 C25 CONECT HO59 1 O59 CONECT H26 1 C26 CONECT H36 1 C36 CONECT H46 1 C46 CONECT H56 1 C56 CONECT H26A 1 C26 CONECT H36A 1 C36 CONECT H46A 1 C46 CONECT H56A 1 C56 CONECT HO63 1 O63 CONECT H36B 1 C36 CONECT H46B 1 C46 CONECT H37 1 C37 CONECT H47 1 C47 CONECT H37A 1 C37 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 END HET P8X 120 HETNAM P8X DESMETHYL-HBA FORMUL P8X C44 H58 N4 O14 RESIDUE P90 67 CONECT C1 4 C32 N61 C51 C12 CONECT C32 4 C1 C33 H321 H322 CONECT C33 3 C32 C4A C4B CONECT C4A 3 C33 C5A H4A CONECT C4B 3 C33 C5B H4B CONECT C5A 3 C4A C36 H5A CONECT C5B 3 C4B C36 H5B CONECT C36 3 C5A C5B C37 CONECT C37 4 C36 F38 F39 P40 CONECT F38 1 C37 CONECT F39 1 C37 CONECT P40 4 C37 O41 O42 O43 CONECT O41 2 P40 H41 CONECT O42 1 P40 CONECT O43 2 P40 H43 CONECT N61 3 C1 N62 C7B CONECT N62 2 N61 N63 CONECT N63 2 N62 C7A CONECT C7A 3 N63 C7B C8A CONECT C7B 3 N61 C7A C8B CONECT C8A 3 C7A C9A H8A CONECT C8B 3 C7B C9B H8B CONECT C9A 3 C8A C9B H9A CONECT C9B 3 C8B C9A H9B CONECT C51 3 C1 S52 N53 CONECT S52 2 C51 C55 CONECT N53 2 C51 C54 CONECT C54 3 N53 C55 C59 CONECT C55 3 S52 C54 C56 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C54 C58 H59 CONECT C12 4 C1 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C1A C1B CONECT C1A 3 C15 C2A H1A CONECT C1B 3 C15 C2B H1B CONECT C2A 3 C1A C16 H2A CONECT C2B 3 C1B C16 H2B CONECT C16 3 C2A C2B H16 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H4A 1 C4A CONECT H4B 1 C4B CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H41 1 O41 CONECT H43 1 O43 CONECT H8A 1 C8A CONECT H8B 1 C8B CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H16 1 C16 END HET P90 67 HETNAM P90 {4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-BENZO HETNAM 2 P90 TRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}(DIFLUORO)METH HETNAM 3 P90 YLPHOSPHONIC ACID FORMUL P90 C31 H25 F2 N4 O3 P1 S1 RESIDUE P91 44 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 O1 N1 CONECT C6 3 C3 O2 N1 CONECT C7 3 C2 C8 C12 CONECT O1 1 C5 CONECT O2 1 C6 CONECT O3 2 C18 HO3 CONECT O4 1 C22 CONECT C8 3 C7 C9 CL CONECT N1 3 C5 C6 HN1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C22 3 O4 N3 C16 CONECT N3 3 C22 C17 HN3 CONECT C17 4 N3 C18 H17 H17A CONECT C18 4 O3 C17 H18 H18A CONECT C16 3 C22 C15 N2 CONECT C15 3 C16 BR C13 CONECT BR 1 C15 CONECT N2 3 C16 C21 C14 CONECT C21 4 N2 H21 H21A H21B CONECT C14 3 C1 N2 C13 CONECT C13 3 C4 C15 C14 CONECT C12 3 C7 C11 H12 CONECT CL 1 C8 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H12 1 C12 END HET P91 44 HETNAM P91 8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl- HETNAM 2 P91 1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carb HETNAM 3 P91 oxamide FORMUL P91 C20 H15 Br1 Cl1 N3 O4 RESIDUE P96 62 CONECT C 3 C07 C18 H CONECT N 3 C06 C07 HA CONECT C01 3 C02 C3 C04 CONECT C1 3 C2 C3 C7 CONECT N1 3 C2 C03 C16 CONECT O1 2 C7 H1 CONECT C02 3 C01 C4 H02 CONECT C2 4 C1 N1 H21C H22C CONECT N2 3 C10 C13 C11 CONECT C03 4 N1 C8 H031 H032 CONECT C3 3 C01 C1 H3 CONECT C04 2 C01 C05 CONECT C4 3 C02 C7 I2 CONECT C05 2 C04 C06 CONECT C06 4 N C05 H061 H062 CONECT C07 3 C N C08 CONECT C7 3 C1 O1 C4 CONECT C08 3 C07 C09 H08 CONECT C8 4 C03 C10 H81C H82C CONECT C09 3 C08 C17 H09 CONECT C10 4 N2 C8 C15 H10 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 N2 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C10 C16 H151 H152 CONECT C16 4 N1 C15 H161 H162 CONECT C17 3 C09 C18 H17 CONECT C18 3 C C17 H18 CONECT I2 1 C4 CONECT C11 4 N2 C12 H111 H112 CONECT H 1 C CONECT H18 1 C18 CONECT HA 1 N CONECT H061 1 C06 CONECT H062 1 C06 CONECT H02 1 C02 CONECT H3 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H1 1 O1 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H17 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET P96 62 HETNAM P96 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3- HETNAM 2 P96 (phenylamino)prop-1-yn-1-yl]phenol FORMUL P96 C25 H32 I1 N3 O1 RESIDUE P97 50 CONECT N4 3 C3 HN4 HN4A CONECT C3 4 N4 C5 C2 H3 CONECT C5 3 C3 O7 N6 CONECT O7 1 C5 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 C8 C12 CONECT C8 3 C1 C9 H8 CONECT C12 3 C1 C11 H12 CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT N6 3 C5 C13 C21 CONECT C13 4 N6 C14 C19 H13 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT C19 4 C13 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N6 C20 H21 H21A CONECT N16 3 C14 C17 HN16 CONECT C17 4 N16 C18 H17 H17A CONECT C18 3 C17 C22 C26 CONECT C22 3 C18 N23 H22 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C18 C25 CL27 CONECT CL27 1 C26 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 END HET P97 50 HETNAM P97 D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-proli HETNAM 2 P97 namide FORMUL P97 C20 H23 Cl1 N4 O2 RESIDUE P98 53 CONECT C25 3 C24 C26 H1 CONECT C15 3 C14 C16 H2 CONECT C14 3 C15 C13 H3 CONECT C24 3 C25 C23 H4 CONECT C26 3 C25 C27 H5 CONECT C16 3 C15 C11 H6 CONECT C9 3 C10 C11 H7 CONECT C13 3 C14 C12 H8 CONECT C4 3 C1 C17 H9 CONECT C23 3 C24 C22 H10 CONECT C27 3 C26 C22 H11 CONECT C1 3 C4 C2 H12 CONECT C10 3 C9 C7 H13 CONECT C3 3 C18 C2 H14 CONECT C11 3 C16 C9 C12 CONECT C12 3 C13 C11 N8 CONECT C17 3 C4 C18 N21 CONECT C18 3 C3 C17 N19 CONECT C22 3 C23 C27 N19 CONECT C2 3 C1 C3 O5 CONECT C7 3 C10 C6 N8 CONECT C20 3 C28 N21 N19 CONECT C29 4 C28 H15 H16 H17 CONECT C30 4 C28 H18 H19 H20 CONECT C6 4 C7 O5 H21 H22 CONECT C28 4 C20 C29 C30 H23 CONECT N8 2 C12 C7 CONECT N21 2 C17 C20 CONECT N19 3 C18 C22 C20 CONECT O5 2 C2 C6 CONECT H1 1 C25 CONECT H2 1 C15 CONECT H3 1 C14 CONECT H4 1 C24 CONECT H5 1 C26 CONECT H6 1 C16 CONECT H7 1 C9 CONECT H8 1 C13 CONECT H9 1 C4 CONECT H10 1 C23 CONECT H11 1 C27 CONECT H12 1 C1 CONECT H13 1 C10 CONECT H14 1 C3 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 C6 CONECT H22 1 C6 CONECT H23 1 C28 END HET P98 53 HETNAM P98 2-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy} HETNAM 2 P98 methyl)quinoline FORMUL P98 C26 H23 N3 O1 RESIDUE P99 42 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 O05 H04 H04A CONECT O05 2 C04 C06 CONECT C06 3 O05 C07 C25 CONECT C07 3 C06 F08 C09 CONECT F08 1 C07 CONECT C09 3 C07 C10 H09 CONECT C10 3 C09 S11 C24 CONECT S11 2 C10 C12 CONECT C12 4 S11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 S15 HN14 CONECT S15 4 N14 O16 O17 C18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 S15 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C10 C25 H24 CONECT C25 3 C06 C24 F26 CONECT F26 1 C25 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET P99 42 HETSYN P99 2-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluoro HETSYN 2 P99 phenoxy]acetamide HETNAM P99 2-[2,6-difluoro-4-({2-[(phenylsulfonyl)amino]ethyl}sulf HETNAM 2 P99 anyl)phenoxy]acetamide FORMUL P99 C16 H16 F2 N2 O4 S2 RESIDUE P9A 61 CONECT O16 2 C10 C15 CONECT O19 1 C5 CONECT O20 1 C1 CONECT O30 2 C25 HO30 CONECT O31 2 C23 HO31 CONECT O32 1 C21 CONECT O33 2 C21 HO33 CONECT N28 3 C1 C24 HN28 CONECT C1 3 O20 N28 C2 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C9 C18 CONECT C5 3 O19 C4 C6 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C13 C14 CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 O16 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C15 H12 CONECT C13 4 C8 C12 H13 H13A CONECT C14 4 C8 C15 H14 H14A CONECT C15 4 O16 C12 C14 C17 CONECT C17 4 C15 H17 H17A H17B CONECT C18 4 C4 H18 H18A H18B CONECT C21 3 O32 O33 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 O31 C22 C24 CONECT C24 3 N28 C23 C25 CONECT C25 3 O30 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT HO30 1 O30 CONECT HO31 1 O31 CONECT HO33 1 O33 CONECT HN28 1 N28 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H26 1 C26 CONECT H27 1 C27 END HET P9A 61 HETNAM P9A 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydr HETNAM 2 P9A o-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl} HETNAM 3 P9A amino)-2,4-dihydroxybenzoic acid FORMUL P9A C24 H29 N1 O7 RESIDUE P9B 33 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 F11 C12 CONECT F11 1 C11 CONECT C12 3 C11 F12 C13 CONECT F12 1 C12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 F14 C15 CONECT F14 1 C14 CONECT C15 3 C10 C14 F15 CONECT F15 1 C15 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HN1A 1 N1 END HET P9B 33 HETNAM P9B 4-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonami HETNAM 2 P9B de FORMUL P9B C13 H8 F5 N3 O3 S1 RESIDUE P9C 71 CONECT O16 2 C10 C15 CONECT O19 1 C5 CONECT O20 1 C1 CONECT O30 2 C25 HO30 CONECT O31 2 C23 HO31 CONECT O32 2 C21 HO32 CONECT O33 1 C21 CONECT N28 3 C1 C24 HN28 CONECT C1 3 O20 N28 C2 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C9 C18 CONECT C5 3 O19 C4 C6 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 C39 H7 CONECT C8 4 C7 C9 C13 C14 CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 O16 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C15 H12 CONECT C13 4 C8 C12 H13 H13A CONECT C14 4 C8 C15 H14 H14A CONECT C15 4 O16 C12 C14 C17 CONECT C17 4 C15 H17 H17A H17B CONECT C18 4 C4 H18 H18A H18B CONECT C21 3 O32 O33 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 O31 C22 C24 CONECT C24 3 N28 C23 C25 CONECT C25 3 O30 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C34 3 C36 C39 H34 CONECT C35 3 C38 C39 H35 CONECT C36 3 C34 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C35 C37 H38 CONECT C39 3 C7 C34 C35 CONECT HO30 1 O30 CONECT HO31 1 O31 CONECT HO32 1 O32 CONECT HN28 1 N28 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET P9C 71 HETNAM P9C 3-({3-[(1S,4S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-4-ph HETNAM 2 P9C enyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-y HETNAM 3 P9C l]propanoyl}amino)-2,4-dihydroxybenzoic acid FORMUL P9C C30 H33 N1 O7 RESIDUE P9D 88 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C2 N6 C9 CONECT C5 4 C2 H5 H5A H5B CONECT N6 2 C4 C7 CONECT C7 3 N6 S8 N10 CONECT S8 2 C7 C9 CONECT C9 3 C4 S8 H9 CONECT N10 3 C7 C11 HN10 CONECT C11 3 N10 C12 O13 CONECT C12 3 C11 C14 C18 CONECT O13 1 C11 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 C17 C20 CONECT C17 3 N16 C18 H17 CONECT C18 3 C12 C17 H18 CONECT N19 2 C15 C21 CONECT C20 3 N16 C22 O23 CONECT C21 3 N19 C22 N24 CONECT C22 3 C20 C21 C25 CONECT O23 1 C20 CONECT N24 3 C21 C32 C37 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 N28 N31 CONECT N28 2 C27 N29 CONECT N29 2 N28 N30 CONECT N30 2 N29 N31 CONECT N31 3 C27 N30 HN31 CONECT C32 4 N24 C33 H32 H32A CONECT C33 4 C32 O34 C35 H33 CONECT O34 2 C33 C38 CONECT C35 4 C33 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 N24 C36 H37 H37A CONECT C38 3 O34 N39 O44 CONECT N39 3 C38 C40 HN39 CONECT C40 4 N39 C41 H40 H40A CONECT C41 4 C40 N42 H41 H41A CONECT N42 4 C41 C43 C48 C49 CONECT C43 4 N42 C45 H43 H43A CONECT O44 1 C38 CONECT C45 3 C43 O46 O47 CONECT O46 1 C45 CONECT O47 1 C45 CONECT C48 4 N42 H48 H48A H48B CONECT C49 4 N42 H49 H49A H49B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN31 1 N31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HN39 1 N39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 END HET P9D 88 HETNAM P9D [{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carba HETNAM 2 P9D moyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyri HETNAM 3 P9D do[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)ami HETNAM 4 P9D no]ethyl}(dimethyl)ammonio]acetate FORMUL P9D C31 H39 N11 O6 S1 RESIDUE P9G 67 CONECT O3' 2 C3' H1 CONECT OP2 1 P CONECT P 4 OP2 OP1 O5' OP3 CONECT OP1 2 P H3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H4 H5 CONECT C4' 4 C5' O4' C3' H6 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H7 CONECT C2' 4 C1' C3' H8 H9 CONECT C3' 4 O3' C4' C2' H10 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H11 CONECT N7 3 C8 C5 PT1 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H12 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H13 H14 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT PT1 4 N7 N12 N11 N10 CONECT N12 3 PT1 H15 H16 CONECT N11 3 PT1 H17 H18 CONECT N10 3 PT1 C18 C16 CONECT C18 3 N10 C13 H19 CONECT C13 3 C18 C12 C14 CONECT C12 3 C13 C11 H20 CONECT C11 3 C12 C10 H21 CONECT C10 3 C11 C9 H22 CONECT C16 3 N10 C22 C15 CONECT C22 3 C16 C21 H23 CONECT C21 3 C22 C20 H24 CONECT C20 3 C21 C19 H25 CONECT C19 3 C20 C15 H26 CONECT C15 3 C16 C19 C14 CONECT C14 3 C13 C15 C9 CONECT C9 3 C10 C14 H27 CONECT H1 1 O3' CONECT H3 1 OP1 CONECT H4 1 C5' CONECT H5 1 C5' CONECT H6 1 C4' CONECT H7 1 C1' CONECT H8 1 C2' CONECT H9 1 C2' CONECT H10 1 C3' CONECT H11 1 C8 CONECT H12 1 N1 CONECT H13 1 N2 CONECT H14 1 N2 CONECT H15 1 N12 CONECT H16 1 N12 CONECT H17 1 N11 CONECT H18 1 N11 CONECT H19 1 C18 CONECT H20 1 C12 CONECT H21 1 C11 CONECT H22 1 C10 CONECT H23 1 C22 CONECT H24 1 C21 CONECT H25 1 C20 CONECT H26 1 C19 CONECT H27 1 C9 CONECT OP3 2 P H29 CONECT H29 1 OP3 END HET P9G 67 HETNAM P9G diamino(2'-deoxy-5'-guanylic acid-kappaN~8~)(phenanthri HETNAM 2 P9G dine)platinum FORMUL P9G C23 H27 N8 O7 P1 Pt1 RESIDUE P9I 31 CONECT O 2 C2 H CONECT C2 3 O C1 C3 CONECT C1 4 C2 H11C H12C H13C CONECT C3 3 C2 N2 C4 CONECT N2 3 C3 C15 C11 CONECT C15 3 N2 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 N2 C12 C5 CONECT C5 3 C11 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C6 3 C5 N1 C7 CONECT N1 2 C6 C10 CONECT C10 3 N1 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT H 1 O CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 END HET P9I 31 HETNAM P9I 1-[1-(PYRIDIN-2-YL)INDOLIZIN-3-YL]ETHAN-1-ONE FORMUL P9I C15 H13 N2 O1 1+ RESIDUE P9J 39 CONECT C1 3 N2 C3 O24 CONECT N2 3 C1 N10 C11 CONECT C3 3 C1 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 N10 N17 CONECT N10 2 N2 C9 CONECT C11 3 N2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C9 C18 HN17 CONECT C18 3 N17 C19 N22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C23 CONECT N21 3 C20 N22 HN21 CONECT N22 2 C18 N21 CONECT C23 4 C20 H23 H23A H23B CONECT O24 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN21 1 N21 END HET P9J 39 HETNAM P9J 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylphthalazin- HETNAM 2 P9J 1(2H)-one FORMUL P9J C18 H15 N5 O1 RESIDUE P9L 41 CONECT O3 1 S CONECT S 4 O3 O2 N3 C5 CONECT O2 1 S CONECT N3 3 S C14 C11 CONECT C14 4 N3 C13 H141 H142 CONECT C13 4 C14 O4 H131 H132 CONECT O4 2 C13 C12 CONECT C12 4 O4 C11 H121 H122 CONECT C11 4 N3 C12 H111 H112 CONECT C5 3 S C4 C6 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 N2 CONECT C3 3 C4 C8 C2 CONECT C2 4 C3 N1 H21C H22C CONECT N2 3 C8 C9 C10 CONECT C9 4 N2 H91C H92C H93C CONECT C10 3 N2 O1 N1 CONECT O1 1 C10 CONECT N1 3 C2 C10 C1 CONECT C1 4 N1 H11C H12C H13C CONECT H141 1 C14 CONECT H142 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 END HET P9L 41 HETNAM P9L 1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquin HETNAM 2 P9L azolin-2(1H)-one FORMUL P9L C14 H19 N3 O4 S1 RESIDUE P9M 45 CONECT O3 1 S CONECT S 4 O3 O2 N2 C11 CONECT O2 1 S CONECT N2 3 S C13 H2 CONECT C13 4 N2 C17 C14 H13 CONECT C17 4 C13 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C13 C15 H141 H142 CONECT C11 3 S C9 C12 CONECT C9 3 C11 C10 C8 CONECT C10 4 C9 H101 H102 H103 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C12 3 C11 C6 H12 CONECT C6 3 C7 C12 C5 CONECT C5 3 C6 C2 C3 CONECT C2 3 C5 C1 N1 CONECT C1 4 C2 H11C H12C H13C CONECT C3 3 C5 C4 O1 CONECT C4 4 C3 H41C H42C H43C CONECT O1 2 C3 N1 CONECT N1 2 C2 O1 CONECT H2 1 N2 CONECT H13 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 END HET P9M 45 HETNAM P9M N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylben HETNAM 2 P9M zenesulfonamide FORMUL P9M C17 H22 N2 O3 S1 RESIDUE PA0 13 CONECT AS7 2 C1 O8 CONECT C1 3 AS7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O8 1 AS7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET PA0 13 HETSYN PA0 oxo(phenyl)arsane HETNAM PA0 Phenylarsine oxide FORMUL PA0 C6 H5 As1 O1 RESIDUE PA1 25 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET PA1 25 HETNAM PA1 2-amino-2-deoxy-alpha-D-glucopyranose FORMUL PA1 C6 H13 N1 O5 RESIDUE PA2 24 CONECT C1 4 N1 C2 C6 H1 CONECT N1 3 C1 HN11 HN12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 HN51 HN52 CONECT C6 4 C1 C5 H61 H62 CONECT H1 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 END HET PA2 24 HETNAM PA2 PAROMOMYCIN (RING 2) FORMUL PA2 C6 H14 N2 O2 RESIDUE PA3 18 CONECT C1 4 C2 O4 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 HO5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO5 1 O5 END HET PA3 18 HETNAM PA3 PAROMOMYCIN (RING 3) FORMUL PA3 C5 H10 O3 RESIDUE PA4 26 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 HN31 HN32 CONECT C4 4 C3 O4 O5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C1 O5 C6 H5 CONECT O5 2 C4 C5 CONECT C6 4 C5 N6 H61 H62 CONECT N6 3 C6 HN61 HN62 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET PA4 26 HETNAM PA4 PAROMOMYCIN (RING 4) FORMUL PA4 C6 H14 N2 O4 RESIDUE PA5 26 CONECT O1A 1 C1 CONECT C1 3 O1A O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PA5 26 HETNAM PA5 5-PHOSPHOARABINONIC ACID FORMUL PA5 C5 H11 O9 P1 RESIDUE PA6 35 CONECT O32 1 C31 CONECT C31 3 O32 C32 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT O31 2 C31 C3 CONECT C3 4 O31 C2 H31 H32 CONECT C2 4 C3 O21 C1 H2 CONECT O21 2 C2 C21 CONECT C21 3 O21 O22 H21 CONECT O22 1 C21 CONECT C1 4 C2 O11 H11 H12 CONECT O11 2 C1 P CONECT P 4 O11 O13 O14 O12 CONECT O13 2 P HO13 CONECT O14 1 P CONECT O12 2 P HO12 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H21 1 C21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO12 1 O12 CONECT HO13 1 O13 END HET PA6 35 HETSYN PA6 PHOSPHATIDIC ACID HETNAM PA6 (R)-2-(FORMYLOXY)-3-(PHOSPHONOOXY)PROPYL PENTANOATE FORMUL PA6 C9 H17 O8 P1 RESIDUE PA7 41 CONECT C5' 3 O5' N5' C4' CONECT O5' 1 C5' CONECT N5' 3 C5' C51 H5' CONECT C51 4 N5' C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 H531 H532 H533 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H5' 1 N5' CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 END HET PA7 41 HETNAM PA7 N-PROPYL CARBOXYAMIDO ADENOSINE FORMUL PA7 C13 H18 N6 O4 RESIDUE PA8 64 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 H19 H20 H21 CONECT O7 2 C2 C12 CONECT C12 3 O7 O8 C13 CONECT O8 1 C12 CONECT C13 4 C12 C14 H22 H23 CONECT C14 4 C13 C15 H24 H25 CONECT C15 4 C14 C16 H26 H27 CONECT C16 4 C15 C17 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 H34 H35 H36 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C19 END HET PA8 64 HETNAM PA8 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE FORMUL PA8 C19 H36 O8 P1 1- RESIDUE PA9 36 CONECT CA 4 CB C N1 HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 4 CG N2 HD HDA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT C1 3 O1 N1 C2 CONECT O1 1 C1 CONECT P 4 O1P O2P O3P C4 CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT N1 3 CA C1 HN1 CONECT C2 4 C1 H2 H2A H2B CONECT N2 3 CD C3 HN2 CONECT C3 3 N2 O2 C4 CONECT O2 1 C3 CONECT C4 4 P C3 H4 H4A CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HOXT 1 OXT CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H4A 1 C4 END HET PA9 36 HETNAM PA9 N~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine FORMUL PA9 C9 H17 N2 O7 P1 RESIDUE PAB 17 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N4 3 C4 HN41 HN42 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET PAB 17 HETNAM PAB 4-AMINOBENZOIC ACID FORMUL PAB C7 H7 N1 O2 RESIDUE PAC 18 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C1' H21 H22 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO2 1 O2 END HET PAC 18 HETNAM PAC 2-PHENYLACETIC ACID FORMUL PAC C8 H8 O2 RESIDUE PAD 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D C1N H1D CONECT C1N 3 C1D N2N C6N CONECT N2N 3 C1N C3N H2N CONECT C3N 3 N2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 C1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 N2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET PAD 71 HETSYN PAD CPAD HETNAM PAD 5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE FORMUL PAD C21 H27 N7 O14 P2 RESIDUE PAE 13 CONECT P 4 O1P O2P O3P C1P CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT O3P 1 P CONECT C1P 4 P C1 H11 H12 CONECT C1 3 C1P O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT HOP1 1 O1P CONECT HOP2 1 O2P CONECT H11 1 C1P CONECT H12 1 C1P CONECT HO1 1 O1 END HET PAE 13 HETNAM PAE PHOSPHONOACETIC ACID FORMUL PAE C2 H5 O5 P1 RESIDUE PAF 21 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 O3 C3 H21 CONECT O3 2 C2 HO31 CONECT C3 4 C2 C4 C5 C6 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 H51 H52 H53 CONECT C6 4 C3 O4 H61 H62 CONECT O4 2 C6 HO41 CONECT H21 1 C2 CONECT HO31 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO41 1 O4 END HET PAF 21 HETSYN PAF 2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE HETNAM PAF PANTOATE FORMUL PAF C6 H11 O4 1- RESIDUE PAG 18 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 HO2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT O2 2 C2 P CONECT O3 2 C3 HO3 CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO2 1 O2' CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PAG 18 HETNAM PAG 2-PHOSPHO-D-GLYCERIC ACID FORMUL PAG C3 H7 O7 P1 RESIDUE PAH 15 CONECT C1 4 C2 P H11 H12 CONECT C2 3 C1 N3 O2 CONECT N3 3 C2 O3 HN3 CONECT O3 2 N3 HO3 CONECT O2 1 C2 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT P 4 C1 O1P O2P O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PAH 15 HETNAM PAH PHOSPHONOACETOHYDROXAMIC ACID FORMUL PAH C2 H6 N1 O5 P1 RESIDUE PAI 48 CONECT P1 4 O1P O2P O3P O4P CONECT O1P 1 P1 CONECT O2P 2 P1 HO2P CONECT O3P 2 P1 C6 CONECT O4P 2 P1 HO7 CONECT C6 4 O3P C5 HC61 HC62 CONECT C5 4 C6 O1 C4 HC5 CONECT O1 2 C5 HO1 CONECT C4 4 C5 O4 C3 HC4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 HC3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 HC2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 N1 HC11 HC12 CONECT N1 3 C1 C7 C9 CONECT C7 4 N1 C8 HC71 HC72 CONECT C8 4 C7 O5 O6 HC8 CONECT O5 2 C8 HO5 CONECT O6 2 C8 HO6 CONECT C9 4 N1 P2 HC91 HC92 CONECT P2 4 C9 O5P O6P O7P CONECT O5P 1 P2 CONECT O6P 2 P2 HO6P CONECT O7P 2 P2 HO7P CONECT HO2P 1 O2P CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC5 1 C5 CONECT HO1 1 O1 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HO6P 1 O6P CONECT HO7P 1 O7P CONECT HO7 1 O4P END HET PAI 48 HETNAM PAI {[(2,2-DIHYDROXY-ETHYL)-(2,3,4,5-TETRAHYDROXY-6-PHOSPHO HETNAM 2 PAI NOOXY-HEXYL)-AMINO]-METHYL}-PHOSPHONIC ACID FORMUL PAI C9 H23 N1 O13 P2 RESIDUE PAJ 56 CONECT P 4 O1P O2P O5' O12 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O11 1 C11 CONECT C11 3 O11 O12 C12 CONECT O12 2 P C11 CONECT C12 4 C11 O13 C13 H12 CONECT O13 2 C12 H13 CONECT C13 4 C12 C14 C15 C16 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 C13 O14 H161 H162 CONECT O14 2 C16 H14 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H14 1 O14 END HET PAJ 56 HETNAM PAJ PANTOYL ADENYLATE FORMUL PAJ C16 H24 N5 O10 P1 RESIDUE PAK 32 CONECT N 3 C C7 H1 CONECT C 3 N O C1 CONECT O 1 C CONECT C1 4 C C2 H6 H7 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 C16 CONECT C4 3 C3 N1 C12 CONECT N1 3 C4 C5 H2 CONECT C5 3 C2 N1 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 N C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C4 C13 H3 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 C16 CONECT C15 2 C14 N2 CONECT N2 1 C15 CONECT C16 3 C3 C14 H5 CONECT H1 1 N CONECT H6 1 C1 CONECT H7 1 C1 CONECT H2 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C16 END HET PAK 32 HETNAM PAK 9-CYANO PAULLONE FORMUL PAK C17 H11 N3 O1 RESIDUE PAL 26 CONECT P 4 O1P O2P O3P C1P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C1P 4 P C1 H1P1 H1P2 CONECT C1 3 C1P O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 C2 HN2 CONECT C2 4 N2 C4 C3 H2 CONECT C4 3 C2 O2 O3 CONECT O2 1 C4 CONECT O3 2 C4 HO3 CONECT C3 4 C2 C5 H31 H32 CONECT C5 3 C3 O4 O5 CONECT O4 1 C5 CONECT O5 2 C5 HO5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT HN2 1 N2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO5 1 O5 END HET PAL 26 HETNAM PAL N-(PHOSPHONACETYL)-L-ASPARTIC ACID FORMUL PAL C6 H10 N1 O8 P1 RESIDUE PAM 48 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PAM 48 HETNAM PAM PALMITOLEIC ACID FORMUL PAM C16 H30 O2 RESIDUE PAN 28 CONECT C2 4 C3 O2 C1 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C1 3 C2 O1 N CONECT O1 1 C1 CONECT N 3 C1 ON1 HN CONECT ON1 2 N HO1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN 1 N CONECT HO1 1 ON1 END HET PAN 28 HETNAM PAN 5-PHOSPHO-D-ARABINOHYDROXAMIC ACID FORMUL PAN C5 H12 N1 O9 P1 RESIDUE PAO 31 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD C1 HNE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 NE O1 C1P CONECT O1 1 C1 CONECT C1P 4 C1 P HP1 HP2 CONECT P 4 C1P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HXT 1 OXT CONECT HP1 1 C1P CONECT HP2 1 C1P CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PAO 31 HETNAM PAO N-(PHOSPHONOACETYL)-L-ORNITHINE FORMUL PAO C7 H15 N2 O6 P1 RESIDUE PAP 47 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P CONECT P 4 O3' O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET PAP 47 HETNAM PAP 3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE FORMUL PAP C10 H16 N5 O13 P3 RESIDUE PAQ 38 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 3 CG O2 CE1 CONECT O2 1 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ N1 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT N1 3 CE2 N2 HN1 CONECT N2 3 N1 C1 HN2 CONECT C1 3 N2 C2 N3 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N3 H5 CONECT N3 2 C1 C5 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HH 1 OH CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HXT 1 OXT END HET PAQ 38 HETNAM PAQ 2-OXY-4-HYDROXY-5-(2-HYDRAZINOPYRIDINE)PHENYLALANINE FORMUL PAQ C14 H16 N4 O4 RESIDUE PAR 87 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 HN21 HN22 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 H121 H122 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 H321 H322 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 C13 CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 HO62 CONECT C13 4 O52 C23 O43 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 C14 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C13 C43 CONECT C53 4 C43 O53 H531 H532 CONECT O53 2 C53 HO53 CONECT C14 4 O33 C24 O54 H14 CONECT C24 4 C14 N24 C34 H24 CONECT N24 3 C24 H241 H242 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 O44 C54 H44 CONECT O44 2 C44 HO44 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 N64 H641 H642 CONECT N64 3 C64 HN61 HN62 CONECT H11 1 C11 CONECT H21 1 C21 CONECT HN21 1 N21 CONECT HN22 1 N21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H62 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT H43 1 C43 CONECT H531 1 C53 CONECT H532 1 C53 CONECT HO53 1 O53 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HN61 1 N64 CONECT HN62 1 N64 END HET PAR 87 HETSYN PAR PAROMOMYCIN I, AMMINOSIDIN, CATENULIN, CRESTOMYCIN, MON HETSYN 2 PAR OMYCIN A, NEOMYCIN E HETNAM PAR PAROMOMYCIN FORMUL PAR C23 H45 N5 O14 RESIDUE PAS 21 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 O4 CONECT OD1 1 CG CONECT P1 4 O1 O2 O3 O4 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O4 2 CG P1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HXT 1 OXT END HET PAS 21 HETSYN PAS PHOSPHORYLATED ASPARTATE HETNAM PAS 2-AMINO-4-OXO-4-PHOSPHONOOXY-BUTYRIC ACID FORMUL PAS C4 H8 N1 O7 P1 RESIDUE PAT 32 CONECT N 3 CA H H2 CONECT CA 4 N C CB P CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT P 4 CA O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PAT 32 HETNAM PAT ALPHA-PHOSPHONO-TRYPTOPHAN FORMUL PAT C11 H13 N2 O5 P1 RESIDUE PAU 32 CONECT O2 2 C2 HO CONECT C1 4 C2 C3 C4 C5 CONECT C2 4 O2 C1 H21 H22 CONECT C3 4 C1 H31 H32 H33 CONECT C4 4 C1 H41 H42 H43 CONECT C5 4 C1 O5' C6 H5 CONECT O5' 2 C5 H5' CONECT C6 3 C5 O6' N CONECT O6' 1 C6 CONECT N 3 C6 C8 H CONECT C8 4 N C9 H81 H82 CONECT C9 4 C8 C H91 H92 CONECT C 3 C9 OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT HO 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H5' 1 O5' CONECT H 1 N CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HXT 1 OXT END HET PAU 32 HETSYN PAU N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANIN HETSYN 2 PAU E HETNAM PAU PANTOTHENOIC ACID FORMUL PAU C9 H17 N1 O5 RESIDUE PAV 20 CONECT O3 2 C4 HO3 CONECT C4 4 O3 C11 O5 C8 CONECT C11 4 C4 H111 H112 H113 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 O12 C8 H7 CONECT O12 2 C7 H12 CONECT C8 4 C4 C7 O1 O13 CONECT O1 2 C8 HO1 CONECT O13 2 C8 H13 CONECT HO3 1 O3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H12 1 O12 CONECT HO1 1 O1 CONECT H13 1 O13 END HET PAV 20 HETNAM PAV (2R,4S)-2-METHYL-2,3,3,4-TETRAHYDROXYTETRAHYDROFURAN FORMUL PAV C5 H10 O5 RESIDUE PAW 36 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT C5 4 C6 N4 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N4 3 C3 C5 HN4 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET PAW 36 HETSYN PAW N1-{2-[2-(2-AMINO-ETHYLAMINO)-ETHYLAMINO]-ETHYL}-ETHANE HETSYN 2 PAW -1,2-DIAMINE HETNAM PAW N-(2-AMINOETHYL)-N'-{2-[(2-AMINOETHYL)AMINO]ETHYL}ETHAN HETNAM 2 PAW E-1,2-DIAMINE FORMUL PAW C8 H23 N5 RESIDUE PAX 78 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT PB 4 O1B O2B O3A O3 CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3A 2 PA PB CONECT PG 4 O1G O2G O3G O3' CONECT O1G 2 PG H1G CONECT O2G 2 PG HO1 CONECT O3G 1 PG CONECT N9A 3 C4A C8A C1' CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9A O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 PG C3' CONECT O5 2 C5 PD CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1 CONECT C1 4 O4 C2 N1T H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 PB C3 CONECT PD 4 O5 O1D O2D O3D CONECT O1D 2 PD HO2 CONECT O2D 2 PD H2D CONECT O3D 1 PD CONECT N1T 3 C1 C6T C2T CONECT C6T 3 N1T C5T H6T CONECT C2T 3 N1T O2T N3T CONECT O2T 1 C2T CONECT N3T 3 C2T C4T H3T CONECT C4T 3 N3T O4T C5T CONECT O4T 1 C4T CONECT C5T 3 C6T C4T CM5 CONECT CM5 4 C5T HM51 HM52 HM53 CONECT H1G 1 O1G CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2 1 O2' CONECT H3' 1 C3' CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H2D 1 O2D CONECT H6T 1 C6T CONECT H3T 1 N3T CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HO1 1 O2G CONECT HO2 1 O1D END HET PAX 78 HETNAM PAX 5'-PHOSPHOTHYMIDINE (3'-5')-PYROPHOSPHATE ADENOSINE 3'- HETNAM 2 PAX PHOSPHATE FORMUL PAX C20 H27 N7 O20 P4 2- RESIDUE PAY 38 CONECT O42 2 C4 H42 CONECT O41 1 C4 CONECT C4 3 O42 O41 C41 CONECT C41 4 C4 C32 H411 H412 CONECT C32 4 C41 C31 H321 H322 CONECT C31 4 C32 C3 C22 H31 CONECT C3 3 C31 O31 O32 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT C22 4 C31 C21 H221 H222 CONECT C21 4 C22 C2 C12 H21 CONECT C2 3 C21 O21 O22 CONECT O21 1 C2 CONECT O22 2 C2 H22 CONECT C12 4 C21 C11 H121 H122 CONECT C11 4 C12 C10 C1 H11 CONECT C10 4 C11 H101 H102 H103 CONECT C1 3 C11 O12 O11 CONECT O12 2 C1 H12 CONECT O11 1 C1 CONECT H42 1 O42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 O32 CONECT H21 1 C21 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H22 1 O22 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 O12 END HET PAY 38 HETSYN PAY (3R,5R,7S)-OCTANE-1,3,5,7-TETRACARBOXYLIC ACID HETNAM PAY OCTANE-1,3,5,7-TETRACARBOXYLIC ACID FORMUL PAY C12 H18 O8 RESIDUE PAZ 37 CONECT O8 2 P1 HO8 CONECT P1 4 O8 O6 O7 O2 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT O2 2 P1 C2 CONECT C2 4 O2 C1 H2 H2A CONECT C1 4 C2 C4 C3 C5 CONECT C4 4 C1 H4 H4A H4B CONECT C3 4 C1 H3 H3A H3B CONECT C5 4 C1 O5' C6 H5 CONECT O5' 2 C5 HO5' CONECT C6 3 C5 O6' N CONECT O6' 1 C6 CONECT N 3 C6 C8 HN CONECT C8 4 N C9 H8 H8A CONECT C9 4 C8 C H9 H9A CONECT C 3 C9 O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT HO8 1 O8 CONECT HO7 1 O7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT HO5' 1 O5' CONECT HN 1 N CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HOXT 1 OXT END HET PAZ 37 HETNAM PAZ N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl HETNAM 2 PAZ ]-beta-alanine FORMUL PAZ C9 H18 N1 O8 P1 RESIDUE PB 1 END HET PB 1 HETNAM PB LEAD (II) ION FORMUL PB Pb1 2+ RESIDUE PB0 97 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C3 C9 H5 CONECT C6 3 C10 C11 H6 CONECT C7 3 C10 C12 H7 CONECT C8 3 C11 C12 H8 CONECT C9 3 C4 C5 C27 CONECT C10 3 C6 C7 C28 CONECT C11 3 C6 C8 F46 CONECT C12 3 C7 C8 F47 CONECT C13 3 C22 N38 O41 CONECT C14 3 C23 N39 O42 CONECT C15 3 C33 N40 O43 CONECT C16 4 C18 C22 H16 H16A CONECT C17 4 C20 C21 H17 H17A CONECT C18 4 C16 N38 H18 H18A CONECT C19 4 C20 N37 H19 H19A CONECT C20 4 C17 C19 O45 H20 CONECT C21 4 C17 C34 N37 H21 CONECT C22 4 C13 C16 C29 N39 CONECT C23 4 C14 H23 H23A H23B CONECT C24 4 C30 H24 H24A H24B CONECT C25 4 C35 H25 H25A H25B CONECT C26 4 C35 H26 H26A H26B CONECT C27 4 C9 C31 H27 H27A CONECT C28 4 C10 C36 H28 H28A CONECT C29 4 C22 C35 H29 H29A CONECT C30 4 C24 C32 H30 H30A CONECT C31 4 C27 C33 H31 H31A CONECT C32 4 C30 O45 H32 H32A CONECT C33 4 C15 C31 N38 H33 CONECT C34 4 C21 C36 O44 H34 CONECT C35 4 C25 C26 C29 H35 CONECT C36 4 C28 C34 N40 H36 CONECT N37 3 C19 C21 HN37 CONECT N38 3 C13 C18 C33 CONECT N39 3 C14 C22 HN39 CONECT N40 3 C15 C36 HN40 CONECT O41 1 C13 CONECT O42 1 C14 CONECT O43 1 C15 CONECT O44 2 C34 HO44 CONECT O45 2 C20 C32 CONECT F46 1 C11 CONECT F47 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HN37 1 N37 CONECT HN39 1 N39 CONECT HN40 1 N40 CONECT HO44 1 O44 END HET PB0 97 HETNAM PB0 (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopy HETNAM 2 PB0 rrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydr HETNAM 3 PB0 oxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4- HETNAM 4 PB0 phenylbutanamide FORMUL PB0 C36 H50 F2 N4 O5 RESIDUE PB1 36 CONECT O3 2 C8 HO3 CONECT C8 3 O3 O4 C7 CONECT O4 1 C8 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C3 H61 H62 CONECT C3 4 C6 C2 C4 H3 CONECT C2 4 C3 N1 H21 H22 CONECT N1 3 C2 HN11 HN12 CONECT C4 4 C3 C9 C5 H4 CONECT C9 4 C4 C10 H91 H92 CONECT C10 3 C9 O1 O2 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT C5 4 C4 C11 H51 H52 CONECT C11 4 C5 N12 H111 H112 CONECT N12 3 C11 H121 H122 CONECT HO3 1 O3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO2 1 O2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 END HET PB1 36 HETNAM PB1 3-(2-AMINOETHYL)-4-(AMINOMETHYL)HEPTANEDIOIC ACID FORMUL PB1 C10 H20 N2 O4 RESIDUE PB2 32 CONECT CDB 3 CDC CDA HDB CONECT CDC 3 CDB CDD HDC CONECT CDD 3 CDC CDE HDD CONECT CDE 3 CDD CDF HDE CONECT CDF 3 CDE CDA HDF CONECT CDA 3 CDB CDF CCD CONECT CCD 3 CDA CCE CCC CONECT CCE 3 CCD CCF HCE CONECT CCF 3 CCE CCA HCF CONECT CCC 3 CCD CCB HCC CONECT CCB 3 CCC CCA HCB CONECT CCA 3 CCF CCB CAA CONECT CAA 4 CCA NAB HAA HAAA CONECT NAB 3 CAA CAF CAC CONECT CAF 3 NAB CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 2 CAE CAC CONECT CAC 3 NAB NAD HAC CONECT HDB 1 CDB CONECT HDC 1 CDC CONECT HDD 1 CDD CONECT HDE 1 CDE CONECT HDF 1 CDF CONECT HCE 1 CCE CONECT HCF 1 CCF CONECT HCC 1 CCC CONECT HCB 1 CCB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAC 1 CAC END HET PB2 32 HETNAM PB2 1-(biphenyl-4-ylmethyl)-1H-imidazole FORMUL PB2 C16 H14 N2 RESIDUE PB3 50 CONECT C1 3 C2 N6 C15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C9 N4 CONECT N6 2 C1 C5 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C4 H81 H82 H83 CONECT C9 3 C3 N10 O42 CONECT C11 4 C12 N10 H111 H112 CONECT C12 3 C11 C30 C34 CONECT C15 3 C1 N16 O41 CONECT C21 3 C18 C4 H21 CONECT C24 3 C23 C25 H24 CONECT C30 3 C12 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C6 H32 CONECT C34 3 C12 C6 H34 CONECT N4 2 C3 C5 CONECT C5 3 N6 N4 H5 CONECT N10 3 C9 C11 H10 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C18 H171 H172 CONECT C18 3 C21 C17 C25 CONECT C4 3 C8 C21 C23 CONECT C23 3 C24 C4 H23 CONECT C25 3 C24 C18 H25 CONECT C6 3 C7 C32 C34 CONECT O41 1 C15 CONECT O42 1 C9 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H5 1 C5 CONECT H10 1 N10 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H23 1 C23 CONECT H25 1 C25 END HET PB3 50 HETSYN PB3 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAM HETSYN 2 PB3 IDE) HETNAM PB3 N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE FORMUL PB3 C22 H22 N4 O2 RESIDUE PB4 50 CONECT C1 3 C2 C12 N2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C9 N1 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 3 C3 N3 O2 CONECT C10 4 C11 N3 H101 H102 CONECT C11 3 C10 C19 C22 CONECT C12 3 C1 N4 O1 CONECT C13 4 C14 N4 H131 H132 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C6 H15 CONECT C16 3 C6 C17 F2 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C4 F1 CONECT C22 3 C11 C4 H22 CONECT N1 2 C3 C5 CONECT C5 3 N1 N2 H5 CONECT N2 2 C1 C5 CONECT N3 3 C9 C10 HN3 CONECT N4 3 C12 C13 HN4 CONECT C6 3 C8 C15 C16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C4 3 C7 C21 C22 CONECT O1 1 C12 CONECT O2 1 C9 CONECT F1 1 C21 CONECT F2 1 C16 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H17 1 C17 CONECT H18 1 C18 END HET PB4 50 HETSYN PB4 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL HETSYN 2 PB4 -BENZYLAMIDE) HETNAM PB4 N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBO HETNAM 2 PB4 XAMIDE FORMUL PB4 C22 H20 F2 N4 O2 RESIDUE PB5 42 CONECT C1 3 C2 N6 C15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C9 N4 CONECT N6 2 C1 C5 CONECT C9 3 C3 N10 O42 CONECT C11 4 C12 N10 H111 H112 CONECT C12 3 C11 C30 C34 CONECT C15 3 C1 N16 O41 CONECT C21 3 C18 N22 H21 CONECT C24 3 C23 C25 H24 CONECT C30 3 C12 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 N33 H32 CONECT C34 3 C12 N33 H34 CONECT N4 2 C3 C5 CONECT C5 3 N6 N4 H5 CONECT N10 3 C9 C11 H10 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C18 H171 H172 CONECT C18 3 C21 C17 C25 CONECT N22 2 C21 C23 CONECT C23 3 C24 N22 H23 CONECT C25 3 C24 C18 H25 CONECT N33 2 C32 C34 CONECT O41 1 C15 CONECT O42 1 C9 CONECT H2 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H5 1 C5 CONECT H10 1 N10 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H23 1 C23 CONECT H25 1 C25 END HET PB5 42 HETSYN PB5 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETH HETSYN 2 PB5 YL)-AMIDE] HETNAM PB5 N,N'-BIS(PYRIDIN-3-YLMETHYL)PYRIMIDINE-4,6-DICARBOXAMID HETNAM 2 PB5 E FORMUL PB5 C18 H16 N6 O2 RESIDUE PB6 38 CONECT C7 4 C8 N12 H7 H7A CONECT C8 4 C7 P9 P14 H8 CONECT P9 4 C8 O10 O11 O12 CONECT O10 2 P9 H151 CONECT O11 1 P9 CONECT N12 3 C7 C13 C17 CONECT O12 2 P9 H16 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT P14 4 C8 O15 O16 O17 CONECT C15 3 C14 C16 H15 CONECT O15 2 P14 H171 CONECT C16 3 C15 C17 C18 CONECT O16 2 P14 H181 CONECT C17 3 N12 C16 H17 CONECT O17 1 P14 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 H21 H21A H21B CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H151 1 O10 CONECT H16 1 O12 CONECT H171 1 O15 CONECT H181 1 O16 END HET PB6 38 HETNAM PB6 3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridini HETNAM 2 PB6 um FORMUL PB6 C11 H18 N1 O6 P2 1+ RESIDUE PB7 97 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C2 C11 H6 CONECT C7 3 C12 C13 H7 CONECT C8 3 C3 C15 H8 CONECT C9 3 C4 C15 H9 CONECT C10 3 C5 C16 H10 CONECT C11 3 C6 C16 H11 CONECT C12 3 C7 C17 H12 CONECT C13 3 C7 C18 H13 CONECT C14 3 C17 C18 H14 CONECT C15 3 C8 C9 C29 CONECT C16 3 C10 C11 C30 CONECT C17 3 C12 C14 C31 CONECT C18 3 C13 C14 O47 CONECT C19 3 C24 N39 O43 CONECT C20 3 C25 N40 O44 CONECT C21 3 C35 N41 O45 CONECT C22 4 C23 C24 H22 H22A CONECT C23 4 C22 N39 H23 H23A CONECT C24 4 C19 C22 C36 N40 CONECT C25 4 C20 H25 H25A H25B CONECT C26 4 C32 H26 H26A H26B CONECT C27 4 C36 H27 H27A H27B CONECT C28 4 O47 H28 H28A H28B CONECT C29 4 C15 C33 H29 H29A CONECT C30 4 C16 C37 H30 H30A CONECT C31 4 C17 N42 H31 H31A CONECT C32 4 C26 C36 H32 H32A CONECT C33 4 C29 C35 H33 H33A CONECT C34 4 C38 N42 H34 H34A CONECT C35 4 C21 C33 N39 H35 CONECT C36 4 C24 C27 C32 H36 CONECT C37 4 C30 C38 N41 H37 CONECT C38 4 C34 C37 O46 H38 CONECT N39 3 C19 C23 C35 CONECT N40 3 C20 C24 HN40 CONECT N41 3 C21 C37 HN41 CONECT N42 3 C31 C34 HN42 CONECT O43 1 C19 CONECT O44 1 C20 CONECT O45 1 C21 CONECT O46 2 C38 HO46 CONECT O47 2 C18 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HN40 1 N40 CONECT HN41 1 N41 CONECT HN42 1 N42 CONECT HO46 1 O46 END HET PB7 97 HETNAM PB7 (2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxop HETNAM 2 PB7 yrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzy HETNAM 3 PB7 l)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide FORMUL PB7 C38 H50 N4 O5 RESIDUE PB8 94 CONECT C1 3 C4 C5 H1 CONECT C2 3 C3 C6 H2 CONECT C3 3 C2 C7 H3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C1 C9 H5 CONECT C6 3 C2 C13 H6 CONECT C7 3 C3 C14 H7 CONECT C8 3 C4 C15 H8 CONECT C9 3 C5 C15 H9 CONECT C10 3 C16 C17 H10 CONECT C11 3 C16 C18 H11 CONECT C12 3 C17 C18 H12 CONECT C13 3 C6 C14 C22 CONECT C14 3 C7 C13 C23 CONECT C15 3 C8 C9 C31 CONECT C16 3 C10 C11 C32 CONECT C17 3 C10 C12 F47 CONECT C18 3 C11 C12 F48 CONECT C19 3 C27 N40 O43 CONECT C20 3 C28 N41 O44 CONECT C21 3 C35 N42 O45 CONECT C22 4 C13 C26 H22 H22A CONECT C23 4 C14 N39 H23 H23A CONECT C24 4 C25 C27 H24 H24A CONECT C25 4 C24 N40 H25 H25A CONECT C26 4 C22 C36 N39 H26 CONECT C27 4 C19 C24 C33 N41 CONECT C28 4 C20 H28 H28A H28B CONECT C29 4 C37 H29 H29A H29B CONECT C30 4 C37 H30 H30A H30B CONECT C31 4 C15 C34 H31 H31A CONECT C32 4 C16 C38 H32 H32A CONECT C33 4 C27 C37 H33 H33A CONECT C34 4 C31 C35 H34 H34A CONECT C35 4 C21 C34 N40 H35 CONECT C36 4 C26 C38 O46 H36 CONECT C37 4 C29 C30 C33 H37 CONECT C38 4 C32 C36 N42 H38 CONECT N39 3 C23 C26 HN39 CONECT N40 3 C19 C25 C35 CONECT N41 3 C20 C27 HN41 CONECT N42 3 C21 C38 HN42 CONECT O43 1 C19 CONECT O44 1 C20 CONECT O45 1 C21 CONECT O46 2 C36 HO46 CONECT F47 1 C17 CONECT F48 1 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HN39 1 N39 CONECT HN41 1 N41 CONECT HN42 1 N42 CONECT HO46 1 O46 END HET PB8 94 HETNAM PB8 (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopy HETNAM 2 PB8 rrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydr HETNAM 3 PB8 oxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2 HETNAM 4 PB8 -yl}-4-phenylbutanamide FORMUL PB8 C38 H46 F2 N4 O4 RESIDUE PB9 73 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C18 CONECT N10 3 C3 C11 C60 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 N20 H12 CONECT C13 4 C4 C12 H131 H132 CONECT C18 2 C6 N19 CONECT N19 1 C18 CONECT N20 3 C12 S22 C35 CONECT S22 4 N20 C23 O24 O25 CONECT C23 3 S22 N26 C30 CONECT O24 1 S22 CONECT O25 1 S22 CONECT N26 2 C23 C27 CONECT C27 3 N26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C23 C29 H30 CONECT C35 4 N20 C36 H351 H352 CONECT C36 4 C35 C39 C43 H36 CONECT C39 4 C36 C40 H391 H392 CONECT C40 4 C39 N41 H401 H402 CONECT N41 3 C40 C42 C53 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C36 C42 H431 H432 CONECT C53 3 N41 O54 O55 CONECT O54 2 C53 C56 CONECT O55 1 C53 CONECT C56 4 O54 H561 H562 H563 CONECT C60 4 N10 C61 H601 H602 CONECT C61 3 C60 C64 N67 CONECT C64 3 C61 N65 H64 CONECT N65 2 C64 C66 CONECT C66 3 N65 N67 H66 CONECT N67 3 C61 C66 C68 CONECT C68 4 N67 H681 H682 H683 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H683 1 C68 END HET PB9 73 HETNAM PB9 methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl) HETNAM 2 PB9 methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsu HETNAM 3 PB9 lfonyl)amino]methyl}piperidine-1-carboxylate FORMUL PB9 C28 H33 N7 O4 S1 RESIDUE PBA 22 CONECT B 3 O1 O2 CA CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT CA 4 B CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PBA 22 HETNAM PBA PHENYLETHANE BORONIC ACID FORMUL PBA C8 H11 B1 O2 RESIDUE PBB 27 CONECT CA 4 C N CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C7 CONECT BR 1 C4 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 BR C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 SG C1 H71 H72 CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET PBB 27 HETNAM PBB S-(4-BROMOBENZYL)CYSTEINE FORMUL PBB C10 H12 Br1 N1 O2 S1 RESIDUE PBC 16 CONECT B 3 O1 O2 CA CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT CG1 3 CD1 CB1 HG1 CONECT CD1 3 CG1 CG2 HD1 CONECT CG2 3 CD1 CB2 HG2 CONECT CB2 3 CG2 CA HB2 CONECT CA 3 B CB2 CB1 CONECT CB1 3 CG1 CA HB1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HG1 1 CG1 CONECT HD1 1 CD1 CONECT HG2 1 CG2 CONECT HB2 1 CB2 CONECT HB1 1 CB1 END HET PBC 16 HETNAM PBC PHENYL BORONIC ACID FORMUL PBC C6 H7 B1 O2 RESIDUE PBD 42 CONECT CAA 4 OAP HAA HAAA HAAB CONECT CAB 4 OAQ HAB HABA HABB CONECT SAC 1 CAR CONECT CAD 3 CAG NAM HAD CONECT CAE 3 CAF CAS HAE CONECT CAF 3 CAE CAT HAF CONECT CAG 3 CAD NAV HAG CONECT CAH 3 NAM NAV HAH CONECT CAI 3 CAS CAU HAI CONECT CAJ 4 CAK CAL HAJ HAJA CONECT CAK 4 CAJ NAN HAK HAKA CONECT CAL 4 CAJ NAV HAL HALA CONECT NAM 2 CAD CAH CONECT NAN 3 CAK CAR HNAN CONECT NAO 3 CAR CAS HNAO CONECT OAP 2 CAA CAT CONECT OAQ 2 CAB CAU CONECT CAR 3 SAC NAN NAO CONECT CAS 3 CAE CAI NAO CONECT CAT 3 CAF OAP CAU CONECT CAU 3 CAI OAQ CAT CONECT NAV 3 CAG CAH CAL CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAN 1 NAN CONECT HNAO 1 NAO END HET PBD 42 HETNAM PBD 1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]t HETNAM 2 PBD hiourea FORMUL PBD C15 H20 N4 O2 S1 RESIDUE PBE 24 CONECT N 4 CD CA CE CF CONECT CD 4 N CG HD1 HD2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CD CB HG1 HG2 CONECT CE 4 N HE1 HE2 HE3 CONECT CF 4 N HF1 HF2 HF3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HD1 1 CD CONECT HD2 1 CD CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HF3 1 CF CONECT HXT 1 OXT END HET PBE 24 HETSYN PBE PROLINE BETAINE HETNAM PBE 1,1-DIMETHYL-PROLINIUM FORMUL PBE C7 H14 N1 O2 1+ RESIDUE PBF 35 CONECT N 3 CA H H2 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 N C CB HCA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CN1 CONECT CN1 3 CZ ON2 CT CONECT ON2 1 CN1 CONECT CT 3 CN1 CI1 CI2 CONECT CI1 3 CT CK1 HI1 CONECT CI2 3 CT CK2 HI2 CONECT CK1 3 CI1 CL HK1 CONECT CK2 3 CI2 CL HK2 CONECT CL 3 CK1 CK2 HCL CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HI1 1 CI1 CONECT HI2 1 CI2 CONECT HK1 1 CK1 CONECT HK2 1 CK2 CONECT HCL 1 CL CONECT HXT 1 OXT END HET PBF 35 HETNAM PBF PARA-(BENZOYL)-PHENYLALANINE FORMUL PBF C16 H15 N1 O3 RESIDUE PBG 30 CONECT CHA 4 C1A N1 HHA2 HHA1 CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A C3A C5A CONECT C3A 3 C2A C4A C7A CONECT C4A 3 C3A NA H4A1 CONECT NA 3 C1A C4A HA CONECT C5A 4 C2A C6A H5A2 H5A1 CONECT C6A 3 C5A O1A O2A CONECT O1A 1 C6A CONECT O2A 2 C6A H2AO CONECT C7A 4 C3A C8A H7A2 H7A1 CONECT C8A 4 C7A C9A H8A2 H8A1 CONECT C9A 3 C8A O3A O4A CONECT O3A 1 C9A CONECT O4A 2 C9A H4AO CONECT N1 3 CHA H12 H11 CONECT HHA2 1 CHA CONECT HHA1 1 CHA CONECT H4A1 1 C4A CONECT HA 1 NA CONECT H5A2 1 C5A CONECT H5A1 1 C5A CONECT H2AO 1 O2A CONECT H7A2 1 C7A CONECT H7A1 1 C7A CONECT H8A2 1 C8A CONECT H8A1 1 C8A CONECT H4AO 1 O4A CONECT H12 1 N1 CONECT H11 1 N1 END HET PBG 30 HETSYN PBG 2-AMINOMETHYLPYRROL-3-ACETIC ACID 4-PROPIONIC ACID; POR HETSYN 2 PBG PHOBILINOGEN; 5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRR HETSYN 3 PBG OLE-3-PROPANOIC ACID HETNAM PBG 3-[5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROL-3-YL]PRO HETNAM 2 PBG PANOIC ACID FORMUL PBG C10 H14 N2 O4 RESIDUE PBH 84 CONECT C1 4 C1A C2D H1 H1A CONECT O2 2 C7 C12 CONECT C3 4 N4 C2D H3 H3A CONECT N4 3 C3 C1A C5D CONECT O4 2 C15 C17 CONECT N5 3 C28 C30 C31 CONECT O5 1 C5D CONECT N6 3 C32 C33 C34 CONECT C7 3 O2 C6D C8D CONECT C9 3 C8D C9A H9 CONECT N10 3 C11 C9A HN10 CONECT C11 4 N10 C1A H11 H11A CONECT C12 4 O2 H12 H12A H12B CONECT C13 4 O13 C14 H13 H13A CONECT O13 2 C13 C8D CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 O4 C14 H15 H15A CONECT C17 3 O4 C18 C19 CONECT C18 3 C17 C20 H18 CONECT C19 3 C17 C21 H19 CONECT C1A 4 C1 N4 C11 H1AA CONECT C20 3 C18 C22 H20 CONECT C21 3 C19 C22 H21 CONECT C22 3 C20 C21 C23 CONECT C23 3 C22 N30 N40 CONECT C24 3 C25 C26 N40 CONECT C25 3 C24 C27 N30 CONECT C26 3 C24 C28 H26 CONECT C27 3 C25 C29 H27 CONECT C28 3 N5 C26 C29 CONECT C29 3 C27 C28 H29 CONECT C2D 4 C1 C3 H2D H2DA CONECT C30 4 N5 C32 H30 H30A CONECT N30 2 C23 C25 CONECT C31 4 N5 C33 H31 H31A CONECT C32 4 N6 C30 H32 H32A CONECT C33 4 N6 C31 H33 H33A CONECT C34 4 N6 H34 H34A H34B CONECT N40 3 C23 C24 HN40 CONECT C5A 3 C5D C6D C9A CONECT C5D 3 N4 O5 C5A CONECT C6D 3 C7 C5A H6D CONECT C8D 3 C7 C9 O13 CONECT C9A 3 C9 N10 C5A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H1AA 1 C1A CONECT H20 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT HN40 1 N40 CONECT H6D 1 C6D END HET PBH 84 HETNAM PBH (11aS)-7-methoxy-8-(3-{4-[6-(4-methylpiperazin-1-yl)-1H HETNAM 2 PBH -benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hex HETNAM 3 PBH ahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one FORMUL PBH C34 H40 N6 O4 RESIDUE PBI 34 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 HA11 HA12 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 HC3 CONECT O3 1 C3 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD1 CD2 HG2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 1 CZ CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA2 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HC3 1 C3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET PBI 34 HETNAM PBI [2-AMINOMETHYL-5-OXO-4-(4-OXO-CYCLOHEXA-2,5-DIENYLMETHY HETNAM 2 PBI L)-4,5-DIHYDRO-IMIDAZOL-1-YL] -ACETALDEHYDE FORMUL PBI C13 H15 N3 O3 RESIDUE PBK 72 CONECT P 4 O2 O3 O4 O5 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C17 C18 C20 CONECT O1 1 C12 CONECT C2 4 C1 C3 H2 H2A CONECT N2 2 C18 C19 CONECT O2 2 P C12 CONECT C3 4 C2 C4 H3 H3A CONECT N3 2 C20 C21 CONECT O3 2 P H36 CONECT C4 4 C3 C5 H4 H4A CONECT N4 2 C21 C22 CONECT O4 1 P CONECT C5 4 C4 C6 H5 H5A CONECT N5 3 C22 HN5 HN5A CONECT O5 2 P C13 CONECT C6 4 C5 C7 H6 H6A CONECT O6 2 C14 C17 CONECT C7 4 C6 C8 H7 H7A CONECT O7 2 C16 HO7 CONECT C8 4 C7 C9 H8 H8A CONECT O8 2 C15 HO8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 O1 O2 C11 CONECT C13 4 O5 C14 H13 H13A CONECT C14 4 O6 C13 C15 H14 CONECT C15 4 O8 C14 C16 H15 CONECT C16 4 O7 C15 C17 H16 CONECT C17 4 N1 O6 C16 H17 CONECT C18 3 N1 N2 H18 CONECT C19 3 N2 C20 C22 CONECT C20 3 N1 N3 C19 CONECT C21 3 N3 N4 H21 CONECT C22 3 N4 N5 C19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H36 1 O3 END HET PBK 72 HETNAM PBK 5'-O-[(R)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine FORMUL PBK C22 H36 N5 O8 P1 RESIDUE PBL 21 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 O2 C3 O2' CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 O4 C5 O4' CONECT O4 2 C4 HO4 CONECT C5 4 C4 H5 H5A H5B CONECT O2' 2 C2 HO2' CONECT O4' 2 C4 HO4' CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO2' 1 O2' CONECT HO4' 1 O4' END HET PBL 21 HETNAM PBL pentane-2,2,4,4-tetrol FORMUL PBL C5 H12 O4 RESIDUE PBM 13 CONECT PB 3 C1 C2 C3 CONECT C1 4 PB H11 H12 H13 CONECT C2 4 PB H21 H22 H23 CONECT C3 4 PB H31 H32 H33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET PBM 13 HETNAM PBM TRIMETHYL LEAD ION FORMUL PBM C3 H9 Pb1 1+ RESIDUE PBN 26 CONECT C1 4 C2 N H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C1' H41 H42 CONECT C1' 3 C4 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N 3 C1 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN1 1 N CONECT HN2 1 N END HET PBN 26 HETNAM PBN 4-PHENYLBUTYLAMINE FORMUL PBN C10 H15 N1 RESIDUE PBO 22 CONECT C10 4 C11 H103 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 O13 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N1' H17 CONECT N1' 2 C17 C18 CONECT C18 3 C14 N1' H18 CONECT O13 1 C13 CONECT H103 1 C10 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET PBO 22 HETNAM PBO 1-PYRIDIN-3-YLBUTAN-1-ONE FORMUL PBO C9 H11 N1 O1 RESIDUE PBP 17 CONECT CH 4 CR HH1 HH2 HH3 CONECT CG 3 CD1 CD2 CR CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 BR CONECT BR 1 CZ CONECT CR 3 CH CG O CONECT O 1 CR CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 END HET PBP 17 HETNAM PBP 1-(4-BROMO-PHENYL)-ETHANONE FORMUL PBP C8 H7 Br1 O1 RESIDUE PBQ 21 CONECT CH 3 CR C3 BR14 CONECT CG 3 CD1 CD2 CR CONECT CD1 3 CG C9 N11 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 C3 BR13 CONECT CR 3 CH CG O CONECT O 2 CR H CONECT C3 3 CH CE2 H3 CONECT C7 3 C8 N11 BR19 CONECT C8 3 C7 C9 BR18 CONECT C9 3 CD1 C8 BR17 CONECT N11 3 CD1 C7 H11 CONECT BR13 1 CE2 CONECT BR14 1 CH CONECT BR17 1 C9 CONECT BR18 1 C8 CONECT BR19 1 C7 CONECT H3 1 C3 CONECT HD2 1 CD2 CONECT H11 1 N11 CONECT H 1 O END HET PBQ 21 HETNAM PBQ PENTABROMOPSEUDILIN FORMUL PBQ C10 H4 Br5 N1 O1 RESIDUE PBR 13 CONECT BR1 1 C1 CONECT BR2 1 C2 CONECT BR3 1 C3 CONECT BR4 1 C4 CONECT BR5 1 C5 CONECT O1 2 C6 H1 CONECT C1 3 BR1 C2 C6 CONECT C2 3 BR2 C1 C3 CONECT C3 3 BR3 C2 C4 CONECT C4 3 BR4 C3 C5 CONECT C5 3 BR5 C4 C6 CONECT C6 3 O1 C1 C5 CONECT H1 1 O1 END HET PBR 13 HETNAM PBR PENTABROMOPHENOL FORMUL PBR C6 H1 Br5 O1 RESIDUE PBS 105 CONECT C17 4 C16 H171 H172 H173 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O32 C2 H3 CONECT O32 2 C3 H32 CONECT C2 4 C3 O1 C1 H2 CONECT O1 2 C2 HO1 CONECT C1 4 C2 N C H1 CONECT N 3 C1 C18 HN CONECT C18 3 N O2 C19 CONECT O2 1 C18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C 4 C1 OC1 H1A H2A CONECT OC1 2 C CG1 CONECT CG1 4 OC1 OG CG2 HG1 CONECT OG 2 CG1 CG CONECT CG 4 OG CG5 CG4 HG CONECT CG5 4 CG OG6 HG51 HG52 CONECT OG6 2 CG5 HG6 CONECT CG4 4 CG OG5 CG3 HG4 CONECT OG5 2 CG4 HG5 CONECT CG3 4 CG4 OG4 CG2 HG3 CONECT OG4 2 CG3 H4 CONECT CG2 4 CG1 CG3 OG3 HG2 CONECT OG3 2 CG2 H5 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H32 1 O32 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT HN 1 N CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H1A 1 C CONECT H2A 1 C CONECT HG1 1 CG1 CONECT HG 1 CG CONECT HG51 1 CG5 CONECT HG52 1 CG5 CONECT HG6 1 OG6 CONECT HG4 1 CG4 CONECT HG5 1 OG5 CONECT HG3 1 CG3 CONECT H4 1 OG4 CONECT HG2 1 CG2 CONECT H5 1 OG3 END HET PBS 105 HETNAM PBS (2S,3S,4R)-N-OCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY] HETNAM 2 PBS -2-AMINO-OCTADECANE-3,4-DIOL FORMUL PBS C32 H63 N1 O9 RESIDUE PBT 38 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5M C6 H5 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET PBT 38 HETNAM PBT [3-HYDROXY-5-(5-METHYL-2,4-DIOXOTETRAHYDRO-1(2H)-PYRIMI HETNAM 2 PBT DINYL)TETRAHYDRO-2-FURANYL]METHYL DIHYDROGEN PHOSPHATE FORMUL PBT C10 H17 N2 O8 P1 RESIDUE PBU 72 CONECT P1 4 O1 OP1 OP2 OP3 CONECT P4 4 O4 O41 O42 O43 CONECT P5 4 O5 O51 O52 O53 CONECT C3' 4 C2' OP1 H3'1 H3'2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' C7 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT O1' 2 C1' C11 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 P1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H02 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H03 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 P4 C4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 P5 C5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 H06 CONECT C7 3 O2' O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H11 H12 H13 CONECT C11 3 O1' O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT O41 1 P4 CONECT O42 2 P4 H42 CONECT O43 2 P4 H43 CONECT O51 1 P5 CONECT O52 2 P5 H52 CONECT O53 2 P5 H53 CONECT OP1 2 P1 C3' CONECT OP2 1 P1 CONECT OP3 2 P1 HP3 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H02 1 O2 CONECT H3 1 C3 CONECT H03 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H06 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H42 1 O42 CONECT H43 1 O43 CONECT H52 1 O52 CONECT H53 1 O53 CONECT HP3 1 OP3 END HET PBU 72 HETSYN PBU di-butanoyl L-alpha-phosphatidyl-D-myo-inositol 4,5-bis HETSYN 2 PBU phosphate; di-C4-PIP2 HETNAM PBU (2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDR HETNAM 2 PBU OXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY} HETNAM 3 PBU PROPANE-1,2-DIYL DIBUTANOATE FORMUL PBU C17 H33 O19 P3 RESIDUE PBX 15 CONECT BR 1 C4 CONECT C4 3 BR C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 H1 CONECT C2 3 C3 O2 C1 CONECT O2 2 C2 H2 CONECT C1 3 C2 O1 C6 CONECT O1 2 C1 H3 CONECT C6 3 C1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT H1 1 O3 CONECT H2 1 O2 CONECT H3 1 O1 CONECT H4 1 C6 CONECT H5 1 C5 END HET PBX 15 HETNAM PBX 4-bromobenzene-1,2,3-triol FORMUL PBX C6 H5 Br1 O3 RESIDUE PBZ 20 CONECT N2 3 C7 HN21 HN22 CONECT N3 3 C7 HN31 HN32 CONECT C7 3 N2 N3 C4 CONECT C4 3 C7 C3 C5 CONECT C2 3 C3 C1 H2 CONECT C3 3 C4 C2 H3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 N1 CONECT N1 3 C1 HN11 HN12 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET PBZ 20 HETNAM PBZ P-AMINO BENZAMIDINE FORMUL PBZ C7 H10 N3 1+ RESIDUE PC 26 CONECT P1 4 O1 O3 O4 O2 CONECT O1 1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 H11 H12 CONECT C2 4 C1 N1 H21 H22 CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H31 H32 H33 CONECT C4 4 N1 H41 H42 H43 CONECT C5 4 N1 H51 H52 H53 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET PC 26 HETNAM PC PHOSPHOCHOLINE FORMUL PC C5 H15 N1 O4 P1 1+ RESIDUE PC0 42 CONECT C1 3 N2 C6 N8 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 CL7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL7 4 C4 HL71 HL72 HL73 CONECT N8 3 C1 C9 HN8 CONECT C9 3 N8 S9 N10 CONECT S9 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 N14 C18 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O17 CONECT C18 3 C13 C17 F18 CONECT O17 2 C17 CA CONECT CA 4 O17 CB HA1 HA2 CONECT CB 4 CA HB1 HB2 HB3 CONECT F18 1 C18 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HL71 1 CL7 CONECT HL72 1 CL7 CONECT HL73 1 CL7 CONECT HN8 1 N8 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB END HET PC0 42 HETNAM PC0 1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLP HETNAM 2 PC0 YRIDIN-2-YL)THIOUREA FORMUL PC0 C16 H19 F1 N4 O1 S1 RESIDUE PC1 142 CONECT O12 1 P CONECT P 4 O12 O14 O13 O11 CONECT O14 1 P CONECT O13 2 P C11 CONECT C11 4 O13 C12 H111 H112 CONECT C12 4 C11 N H121 H122 CONECT N 4 C12 C13 C14 C15 CONECT C13 4 N H131 H132 H133 CONECT C14 4 N H141 H142 H143 CONECT C15 4 N H151 H152 H153 CONECT O11 2 P C1 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 O21 C3 H2 CONECT O21 2 C2 C21 CONECT C21 3 O21 O22 C22 CONECT O22 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C2A H291 H292 CONECT C2A 4 C29 C2B H2A1 H2A2 CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G C2I H2H1 H2H2 CONECT C2I 4 C2H H2I1 H2I2 H2I3 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT C31 3 O31 O32 C32 CONECT O32 1 C31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C3A H391 H392 CONECT C3A 4 C39 C3B H3A1 H3A2 CONECT C3B 4 C3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 4 C3E C3G H3F1 H3F2 CONECT C3G 4 C3F C3H H3G1 H3G2 CONECT C3H 4 C3G C3I H3H1 H3H2 CONECT C3I 4 C3H H3I1 H3I2 H3I3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H2I3 1 C2I CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H3H1 1 C3H CONECT H3H2 1 C3H CONECT H3I1 1 C3I CONECT H3I2 1 C3I CONECT H3I3 1 C3I END HET PC1 142 HETSYN PC1 3-SN-PHOSPHATIDYLCHOLINE HETNAM PC1 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL PC1 C44 H88 N1 O8 P1 RESIDUE PC2 143 CONECT C1 4 C2 O3P H12 H11 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H32 H31 CONECT C4 4 C5 O4P H42 H41 CONECT C5 4 C4 N H52 H51 CONECT C6 4 N H63 H62 H61 CONECT C7 4 N H73 H72 H71 CONECT C8 4 N H83 H82 H81 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 H182 H181 CONECT C19 4 C18 C20 H192 H191 CONECT C20 4 C19 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 H232 H231 CONECT C24 4 C23 C25 H242 H241 CONECT C25 4 C24 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 H283 H282 H281 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H322 H321 CONECT C33 4 C32 C34 H332 H331 CONECT C34 4 C33 C35 H342 H341 CONECT C35 4 C34 C36 H352 H351 CONECT C36 4 C35 C37 H362 H361 CONECT C37 4 C36 C38 H372 H371 CONECT C38 4 C37 C39 H382 H381 CONECT C39 4 C38 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 C45 H442 H441 CONECT C45 4 C44 C46 H452 H451 CONECT C46 4 C45 C47 H462 H461 CONECT C47 4 C46 C48 H472 H471 CONECT C48 4 C47 H483 H482 H481 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H12 1 C1 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H63 1 C6 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H73 1 C7 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H83 1 C8 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H283 1 C28 CONECT H282 1 C28 CONECT H281 1 C28 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H342 1 C34 CONECT H341 1 C34 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H483 1 C48 CONECT H482 1 C48 CONECT H481 1 C48 CONECT HOP2 1 O2P END HET PC2 143 HETNAM PC2 DI-STEAROYL-3-SN-PHOSPHATIDYLCHOLINE FORMUL PC2 C44 H89 N1 O8 P1 1+ RESIDUE PC3 85 CONECT CO3 4 N2B N4B N6B N8B CONECT C 3 C1 C2C C14 CONECT C1 3 C C2A C9 CONECT C2A 3 C1 N2B CA CONECT N2B 3 CO3 C2A C2C CONECT C2C 3 C N2B CD CONECT CA 3 C2A C4C HA CONECT C4C 3 CA C2 N4B CONECT C2 3 C4C C3 C12 CONECT C3 3 C2 C4A C8 CONECT C4A 3 C3 N4B CB CONECT N4B 3 CO3 C4C C4A CONECT CB 3 C4A C6C HB CONECT C6C 3 CB C4 N6B CONECT C4 3 C6C C5 C18 CONECT C5 3 C4 C6A C11 CONECT C6A 3 C5 N6B CC CONECT N6B 3 CO3 C6C C6A CONECT CC 3 C6A C8C HC CONECT C8C 3 CC C6 N8B CONECT C6 3 C8C C7 C16 CONECT C7 3 C6 C8A C10 CONECT C8A 3 C7 N8B CD CONECT N8B 3 CO3 C8C C8A CONECT CD 3 C2C C8A HD CONECT C8 4 C3 H81 H82 H83 CONECT C9 4 C1 H91 H92 H93 CONECT C10 4 C7 H101 H102 H103 CONECT C11 4 C5 H111 H112 H113 CONECT C12 4 C2 CX5 H121 H122 CONECT CX5 4 C12 C22 H221 H222 CONECT C14 4 C C15 H141 H142 CONECT C15 4 C14 C21 H151 H152 CONECT C16 4 C6 C17 H161 H162 CONECT C17 4 C16 C24 H171 H172 CONECT C18 4 C4 C19 H181 H182 CONECT C19 4 C18 C23 H192 H191 CONECT C21 3 C15 O1 O2 CONECT O1 1 C21 CONECT O2 2 C21 HO2 CONECT C22 3 CX5 O3 O22 CONECT O3 1 C22 CONECT O22 2 C22 HO22 CONECT C23 3 C19 O23 O4 CONECT O23 2 C23 HO32 CONECT O4 1 C23 CONECT C24 3 C17 O5 O6 CONECT O5 1 C24 CONECT O6 2 C24 HO6 CONECT HA 1 CA CONECT HB 1 CB CONECT HC 1 CC CONECT HD 1 CD CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 CX5 CONECT H222 1 CX5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT HO2 1 O2 CONECT HO22 1 O22 CONECT HO32 1 O23 CONECT HO6 1 O6 END HET PC3 85 HETNAM PC3 COPROPORPHYRIN I CONTAINING CO(III) FORMUL PC3 C36 H36 Co1 N4 O8 RESIDUE PC4 5 CONECT PT 4 CL1 CL2 CL3 CL4 CONECT CL1 1 PT CONECT CL2 1 PT CONECT CL3 1 PT CONECT CL4 1 PT END HET PC4 5 HETNAM PC4 TETRACHLOROPLATINATE(II) FORMUL PC4 Cl4 Pt1 2- RESIDUE PC5 64 CONECT C14 4 C13 H141 H142 H143 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 3 C11 O7 O6 CONECT O7 1 C10 CONECT O6 2 C10 C9 CONECT C9 4 O6 C8 H91 H92 CONECT C8 4 C9 O5 C7 H8 CONECT O5 2 C8 C15 CONECT C15 3 O5 O8 C16 CONECT O8 1 C15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT C7 4 C8 O1 H71 H72 CONECT O1 2 C7 P1 CONECT P1 4 O1 S2 S3 O4 CONECT S2 1 P1 CONECT S3 1 P1 CONECT O4 2 P1 C5 CONECT C5 4 O4 C4 H51 H52 CONECT C4 4 C5 N1 H41 H42 CONECT N1 4 C4 C1 C2 C3 CONECT C1 4 N1 H11 H12 H13 CONECT C2 4 N1 H21 H22 H23 CONECT C3 4 N1 H31 H32 H33 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET PC5 64 HETNAM PC5 1,2-DI-N-PENTANOYL-SN-GLYCERO-3-DITHIOPHOSPHOCHOLINE FORMUL PC5 C18 H36 N1 O6 P1 S2 RESIDUE PC6 145 CONECT OP2 1 P CONECT P 4 OP2 OP3 OP4 OP1 CONECT OP3 1 P CONECT OP4 2 P CE1 CONECT CE1 4 OP4 CE2 HE11 HE12 CONECT CE2 4 CE1 NM3 HE21 HE22 CONECT NM3 4 CE2 CM3 CM2 CM1 CONECT CM3 4 NM3 HM31 HM32 HM33 CONECT CM2 4 NM3 HM21 HM22 HM23 CONECT CM1 4 NM3 HM11 HM12 HM13 CONECT OP1 2 P C39 CONECT C39 4 OP1 C38 H391 H392 CONECT C38 4 C39 C40 O38 H38 CONECT C40 4 C38 O40 H401 H402 CONECT O40 2 C40 C26 CONECT C26 3 O40 O26 C27 CONECT O26 1 C26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT O38 2 C38 C1 CONECT C1 3 O38 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET PC6 145 HETNAM PC6 7-[(DODECANOYLOXY)METHYL]-4-HYDROXY-N,N,N-TRIMETHYL-9-O HETNAM 2 PC6 XO-3,5,8-TRIOXA-4-PHOSPHADOTRIACONTAN-1-AMINIUM 4-OXIDE FORMUL PC6 C45 H90 N1 O8 P1 RESIDUE PC7 137 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N H51 H52 CONECT N 4 C5 C7 C8 C6 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C6 4 N H61 H62 H63 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1P 1 O1P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PC7 137 HETSYN PC7 PHOSPHATIDYLCHOLINE; 1-PALMITOYL-2-STEAROYL-PC HETNAM PC7 (7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)M HETNAM 2 PC7 ETHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXID HETNAM 3 PC7 E FORMUL PC7 C42 H85 N1 O8 P1 1+ RESIDUE PC8 83 CONECT O1 2 P1 H1P CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H5 H6 H7 CONECT C4 4 N1 H8 H9 H10 CONECT C5 4 N1 H11 H12 H13 CONECT O4 2 P1 C6 CONECT C6 4 O4 C7 H14 H15 CONECT C7 4 C6 C8 O7 H16 CONECT C8 4 C7 O5 H17 H18 CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C10 CONECT O6 1 C9 CONECT C10 4 C9 C11 H19 H20 CONECT C11 4 C10 C12 H21 H22 CONECT C12 4 C11 C13 H23 H24 CONECT C13 4 C12 C14 H25 H26 CONECT C14 4 C13 C15 H27 H28 CONECT C15 4 C14 C16 H29 H30 CONECT C16 4 C15 H31 H32 H33 CONECT O7 2 C7 C17 CONECT C17 3 O7 O8 C18 CONECT O8 1 C17 CONECT C18 4 C17 C19 H34 H35 CONECT C19 4 C18 C20 H36 H37 CONECT C20 4 C19 C21 H38 H39 CONECT C21 4 C20 C22 H40 H41 CONECT C22 4 C21 C23 H42 H43 CONECT C23 4 C22 C24 H44 H45 CONECT C24 4 C23 H46 H47 H48 CONECT H1P 1 O1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C16 CONECT H34 1 C18 CONECT H35 1 C18 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C20 CONECT H39 1 C20 CONECT H40 1 C21 CONECT H41 1 C21 CONECT H42 1 C22 CONECT H43 1 C22 CONECT H44 1 C23 CONECT H45 1 C23 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C24 END HET PC8 83 HETNAM PC8 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL PC8 C24 H49 N1 O8 P1 1+ RESIDUE PC9 137 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 BR2 C36 H37 CONECT BR2 1 C37 CONECT C36 4 C37 BR1 C35 H36 CONECT BR1 1 C36 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N H51 H52 CONECT N 4 C5 C7 C8 C6 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C6 4 N H61 H62 H63 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PC9 137 HETSYN PC9 6,7-DIBROMO-PHOSPHATIDYLCHOLINE HETNAM PC9 (7R,14S)-14,15-DIBROMO-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO- HETNAM 2 PC9 7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA HETNAM 3 PC9 N-1-AMINIUM 4-OXIDE FORMUL PC9 C42 H83 Br2 N1 O8 P1 1+ RESIDUE PCA 16 CONECT N 3 CA CD H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 N CG OE CONECT OE 1 CD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET PCA 16 HETNAM PCA PYROGLUTAMIC ACID FORMUL PCA C5 H7 N1 O3 RESIDUE PCB 34 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 CL5 C6 CONECT CL5 1 C5 CONECT C6 3 C1 C5 H6 CONECT S 4 C4 O1 O2 CM CONECT O1 1 S CONECT O2 1 S CONECT CM 4 S HM1 HM2 HM3 CONECT C1' 3 C1 C2' C6' CONECT C2' 3 C1' CL2' C3' CONECT CL2' 1 C2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' S' CONECT C5' 3 C4' CL5' C6' CONECT CL5' 1 C5' CONECT C6' 3 C1' C5' H6' CONECT S' 4 C4' O1' O2' CM' CONECT O1' 1 S' CONECT O2' 1 S' CONECT CM' 4 S' HM'1 HM'2 HM'3 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' END HET PCB 34 HETNAM PCB 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHEN HETNAM 2 PCB YL FORMUL PCB C14 H10 Cl4 O4 S2 RESIDUE PCC 16 CONECT N 3 CA CD H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 N CG OE1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET PCC 16 HETSYN PCC PYROGLUTAMIC ACID HETNAM PCC 5-OXOPROLINE FORMUL PCC C5 H7 N1 O3 RESIDUE PCD 74 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 H42 H41 CONECT C1' 4 N1 C2D O4D H1' CONECT C2D 4 C1' O2' C3' H2' CONECT O2' 2 C2D H2O1 CONECT C3' 4 C2D C4D O3' H3' CONECT C4D 4 C3' O4D C5' H4D CONECT O4D 2 C1' C4D CONECT O3' 2 C3' H3O1 CONECT C5' 4 C4D O5' H5'2 H5'1 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C10 CONECT C10 4 O3B C9' H102 H101 CONECT C9' 4 C10 C8' O9' H9' CONECT C8' 3 C9' S8' C7' CONECT S8' 2 C8' MO CONECT C7' 3 C8' S7' C6' CONECT S7' 2 C7' MO CONECT C6' 4 C7' C7 N5' H6' CONECT C7 4 C6' O9' N8' H7 CONECT O9' 2 C9' C7 CONECT N5' 3 C6' C4A H5' CONECT C4A 3 N5' C4B C4' CONECT N8' 3 C7 C4B H8' CONECT C4B 3 C4A N8' N1' CONECT N1' 2 C4B C2' CONECT C2' 3 N1' N2' N3' CONECT N2' 3 C2' H2'2 H2'1 CONECT N3' 2 C2' C4' CONECT C4' 3 C4A N3' O4' CONECT O4' 2 C4' H4' CONECT OR1 3 MO HR11 HR12 CONECT OM2 1 MO CONECT OM1 1 MO CONECT H5 1 C5 CONECT H6 1 C6 CONECT H42 1 N4 CONECT H41 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2D CONECT H2O1 1 O2' CONECT H3' 1 C3' CONECT H4D 1 C4D CONECT H3O1 1 O3' CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H102 1 C10 CONECT H101 1 C10 CONECT H9' 1 C9' CONECT H6' 1 C6' CONECT H7 1 C7 CONECT H5' 1 N5' CONECT H8' 1 N8' CONECT H2'2 1 N2' CONECT H2'1 1 N2' CONECT H4' 1 O4' CONECT HR11 1 OR1 CONECT HR12 1 OR1 END HET PCD 74 HETSYN PCD MOLYBDENUM COFACTOR; MOCO HETNAM PCD (MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MO HETNAM 2 PCD LYBDENUM(V) FORMUL PCD C19 H26 Mo1 N8 O16 P2 S2 RESIDUE PCE 44 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD12 HD13 CONECT CD2 4 CG CE2 HD23 HD22 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH CA2 HM1 HM2 CONECT CA2 4 CM CB2 C HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 2 CB2 CD3 CONECT CD3 2 CG2 HD31 CONECT C 3 CA2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD22 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD31 1 CD3 CONECT HXT 1 OXT END HET PCE 44 HETNAM PCE 2-(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-PENT-4-YNOIC A HETNAM 2 PCE CID FORMUL PCE C15 H25 N1 O3 RESIDUE PCF 130 CONECT N 4 C12 C13 C14 C15 CONECT P 4 O11 O12 O13 O14 CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 2 P C11 CONECT O14 1 P CONECT C11 4 O13 C12 H111 H112 CONECT C12 4 N C11 H121 H122 CONECT C13 4 N H131 H132 H133 CONECT C14 4 N H141 H142 H143 CONECT C15 4 N H151 H152 H153 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C3 O21 H21 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C47 H301 H302 CONECT C47 4 C30 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 H521 H522 H523 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 H461 H462 H463 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 END HET PCF 130 HETNAM PCF 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE FORMUL PCF C40 H80 N1 O8 P1 RESIDUE PCG 35 CONECT PA 4 O1A O2A O5' O3' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 PA C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO1A 1 O1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PCG 35 HETNAM PCG CYCLIC GUANOSINE MONOPHOSPHATE FORMUL PCG C10 H12 N5 O7 P1 RESIDUE PCH 43 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG CE1 HD11 HD12 CONECT CD2 4 CG CE2 HD21 HD22 CONECT CE1 4 CD1 CZ HE11 HE12 CONECT CE2 4 CD2 CZ HE21 HE22 CONECT CZ 4 CE1 CE2 HCZ1 HCZ2 CONECT CH 4 CA OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH O1 HM1 HM2 CONECT O1 2 CM C1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 N4 HC3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HCZ1 1 CZ CONECT HCZ2 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 END HET PCH 43 HETNAM PCH 3-AMINO-4-CYCLOHEXYL-1-(PYRIDIN-4-YLOXY)BUTAN-2-OL FORMUL PCH C15 H24 N2 O2 RESIDUE PCI 13 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 CL1 C3 CONECT CL1 1 C2 CONECT C3 3 C2 CL2 C4 CONECT CL2 1 C3 CONECT C4 3 C3 CL3 C5 CONECT CL3 1 C4 CONECT C5 3 C4 CL4 C6 CONECT CL4 1 C5 CONECT C6 3 C1 C5 CL5 CONECT CL5 1 C6 CONECT HO1 1 O1 END HET PCI 13 HETNAM PCI PENTACHLOROPHENOL FORMUL PCI C6 H1 Cl5 O1 RESIDUE PCJ 167 CONECT CB 4 SG CA HB1 HB2 CONECT SG 2 CB C1 CONECT C 4 O CA H1 H2A CONECT O 2 C HO CONECT N 3 CA C66 HN CONECT CA 4 CB C N HA CONECT C1 4 SG C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C46 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C26 CONECT C11 4 C12 H111 H112 H113 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 O3 C25 O28 CONECT O28 1 C26 CONECT C31 4 C32 H311 H312 H313 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 3 O2 C45 O47 CONECT O47 1 C46 CONECT C51 4 C52 H511 H512 H513 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 H581 H582 CONECT C59 4 C58 C60 H591 H592 CONECT C60 4 C59 C61 H601 H602 CONECT C61 4 C60 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 4 C62 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C66 H651 H652 CONECT C66 3 N C65 O67 CONECT O67 1 C66 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT HN 1 N CONECT HA 1 CA CONECT H1 1 C CONECT H2A 1 C CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET PCJ 167 HETNAM PCJ (2R)-3-{[(2S)-3-HYDROXY-2-(PALMITOYLAMINO)PROPYL]THIO}P HETNAM 2 PCJ ROPANE-1,2-DIYL DIHEXADECANOATE FORMUL PCJ C54 H105 N1 O6 S1 RESIDUE PCK 143 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 BR4 C39 H40 CONECT BR4 1 C40 CONECT C39 4 C40 BR3 C38 H39 CONECT BR3 1 C39 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N H51 H52 CONECT N 4 C5 C7 C8 C6 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C6 4 N H61 H62 H63 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 BR1 C20 H19 CONECT BR1 1 C19 CONECT C20 4 C19 BR2 C21 H20 CONECT BR2 1 C20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1P 1 O1P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET PCK 143 HETSYN PCK TETRABROMINATED PHOSPHATIDYLCHOLINE; 1,2-DISTEAROYL(9,1 HETSYN 2 PCK 0-DIBROMO)-SN-GLYCERO-3-PHOSPHOCHOLINE HETNAM PCK (7R,18S,19R)-18,19-DIBROMO-7-{[(9S,10S)-9,10-DIBROMOOCT HETNAM 2 PCK ADECANOYL]OXY}-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-T HETNAM 3 PCK RIOXA-4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE FORMUL PCK C44 H85 Br4 N1 O8 P1 1+ RESIDUE PCL 3 CONECT PT 2 CL1 CL2 CONECT CL1 1 PT CONECT CL2 1 PT END HET PCL 3 HETNAM PCL PLATINUM(II) DI-CHLORIDE FORMUL PCL Cl2 Pt1 RESIDUE PCM 85 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N20 CONECT O10 1 C9 CONECT C11 4 C12 C16 N20 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN8 CONECT C19 4 N18 C21 C22 H19 CONECT N20 3 C9 C11 HN2 CONECT C21 4 C19 N41 H211 H212 CONECT C22 3 C19 O23 C42 CONECT O23 1 C22 CONECT C24 3 C25 C29 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT C30 4 C27 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 3 O31 O33 N43 CONECT O33 1 C32 CONECT C34 4 C35 C39 N43 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 C38 H36 CONECT C37 4 C36 H371 H372 H373 CONECT C38 4 C36 H381 H382 H383 CONECT C39 3 C34 O40 N41 CONECT O40 1 C39 CONECT N41 3 C21 C39 C42 CONECT C42 4 C22 N41 H421 H422 CONECT N43 3 C32 C34 HN4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN8 1 N18 CONECT H19 1 C19 CONECT HN2 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HN4 1 N43 END HET PCM 85 HETNAM PCM 1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYL HETNAM 2 PCM METHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N FORMUL PCM C32 H42 N4 O7 RESIDUE PCN 45 CONECT O1 1 C1 CONECT C1 3 O1 C2 HC1 CONECT C2 4 C1 C3 N8 HC2 CONECT C3 4 C2 S4 N7 HC3 CONECT S4 2 C3 C5 CONECT C5 4 S4 C51 C52 C6 CONECT C51 4 C5 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C6 4 C5 C61 N7 HC6 CONECT C61 3 C6 O62 O63 CONECT O62 1 C61 CONECT O63 2 C61 H63O CONECT N7 3 C3 C6 HN7 CONECT N8 3 C2 C9 HN8 CONECT C9 3 N8 O91 C10 CONECT O91 1 C9 CONECT C10 3 C9 N11 C14 CONECT N11 2 C10 O12 CONECT O12 2 N11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT C14 3 C10 C15 N18 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 2 C14 C17 CONECT N19 3 C17 H191 H192 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT HC6 1 C6 CONECT H63O 1 O63 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H191 1 N19 CONECT H192 1 N19 END HET PCN 45 HETNAM PCN 2-{1-[2-(2-AMINO-THIAZOL-4-YL)-2-METHOXYIMINO-ACETYLAMI HETNAM 2 PCN NO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC HETNAM 3 PCN ACID FORMUL PCN C14 H19 N5 O5 S2 RESIDUE PCO 38 CONECT C23 3 N19 C24 HC23 CONECT N19 3 C23 C17 HN19 CONECT C17 3 N19 C16 O18 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N14 H151 H152 CONECT N14 3 C15 C12 HN14 CONECT C12 3 N14 C10 O13 CONECT C10 4 C12 C7 O11 HC10 CONECT C7 4 C10 C6 C8 C9 CONECT C6 4 C7 O5 HC61 HC62 CONECT O5 2 C6 HO5 CONECT C8 4 C7 HC81 HC82 HC83 CONECT C9 4 C7 HC91 HC92 HC93 CONECT O11 2 C10 HO11 CONECT O13 1 C12 CONECT O18 1 C17 CONECT C24 3 C23 S25 HC24 CONECT S25 2 C24 HS25 CONECT HC23 1 C23 CONECT HN19 1 N19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN14 1 N14 CONECT HC10 1 C10 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO5 1 O5 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HO11 1 O11 CONECT HC24 1 C24 CONECT HS25 1 S25 END HET PCO 38 HETSYN PCO PANTOTHENOYLAMINOETHENETHIOL HETNAM PCO 2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]-3 HETNAM 2 PCO ,3-DIMETHYL-BUTYRAMIDE FORMUL PCO C11 H20 N2 O4 S1 RESIDUE PCP 37 CONECT C1 4 C2 C5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 CP H4 CONECT C5 4 C1 C4 H51 H52 CONECT CP 4 C4 OP HP1 HP2 CONECT O1 2 C1 PA CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT OP 2 CP P CONECT P 4 OP O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HP1 1 CP CONECT HP2 1 CP CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET PCP 37 HETSYN PCP CARBOXYLIC PRPP; CPRPP HETNAM PCP 1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALPHA-DIHYDROXY-4-BETA HETNAM 2 PCP -CYCLOPENTANE-METHANOL-5-PHOSPHATE FORMUL PCP C6 H15 O13 P3 RESIDUE PCQ 24 CONECT CL1 1 C3 CONECT CL2 1 C5 CONECT O1 2 C4 HO1 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H21 CONECT C3 3 CL1 C2 C4 CONECT C4 3 O1 C3 C5 CONECT C5 3 CL2 C4 C6 CONECT C6 3 C1 C5 H61 CONECT CL3 1 C3' CONECT CL4 1 C5' CONECT O1' 2 C4' HO1' CONECT C1' 3 C1 C2' C6' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 CL3 C2' C4' CONECT C4' 3 O1' C3' C5' CONECT C5' 3 CL4 C4' C6' CONECT C6' 3 C1' C5' H6'1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H61 1 C6 CONECT HO1' 1 O1' CONECT H2'1 1 C2' CONECT H6'1 1 C6' END HET PCQ 24 HETNAM PCQ 3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL FORMUL PCQ C12 H6 Cl4 O2 RESIDUE PCR 16 CONECT CB 4 CG HB1 HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CE1 3 CD1 CZ HE11 CONECT CD2 3 CG CE2 HD21 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HO1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD11 1 CD1 CONECT HE11 1 CE1 CONECT HD21 1 CD2 CONECT HE21 1 CE2 CONECT HO1 1 OH END HET PCR 16 HETNAM PCR P-CRESOL FORMUL PCR C7 H8 O1 RESIDUE PCS 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O CT CONECT CB 4 CA CG HB2 HB3 CONECT O 1 C CONECT CD1 3 CG CE1 HD1 CONECT CG 3 CB CD1 CD2 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CD1 CZ HE1 CONECT CT 4 C CL1 HT1 HT2 CONECT CL1 1 CT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HT1 1 CT CONECT HT2 1 CT END HET PCS 25 HETNAM PCS PHENYLALANYLMETHYLCHLORIDE FORMUL PCS C10 H12 Cl1 N1 O1 RESIDUE PCT 14 CONECT P 4 O1P O2P O3P C1P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C1P 4 P C1 H1P1 H1P2 CONECT C1 3 C1P O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 HN11 HN12 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT HN11 1 N1 CONECT HN12 1 N1 END HET PCT 14 HETNAM PCT PHOSPHONOACETAMIDE FORMUL PCT C2 H6 N1 O4 P1 RESIDUE PCU 89 CONECT CU 4 NA NB NC ND CONECT NA 3 CU C1A C4A CONECT C1A 3 NA C2A C5D CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 NA C3A C5A CONECT C5A 3 C4A C6A C1B CONECT C6A 3 C5A C7A C0A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A NPA H8A CONECT NPA 3 C8A CMA C9A CONECT CMA 4 NPA HMA1 HMA2 HMA3 CONECT C9A 3 NPA C0A H9A CONECT C0A 3 C6A C9A H0A CONECT NB 3 CU C1B C4B CONECT C1B 3 C5A NB C2B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 NB C3B C5B CONECT C5B 3 C4B C6B C1C CONECT C6B 3 C5B C7B C0B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B NPB H8B CONECT NPB 3 C8B CMB C9B CONECT CMB 4 NPB HMB1 HMB2 HMB3 CONECT C9B 3 NPB C0B H9B CONECT C0B 3 C6B C9B H0B CONECT NC 3 CU C1C C4C CONECT C1C 3 C5B NC C2C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 NC C3C C5C CONECT C5C 3 C4C C6C C1D CONECT C6C 3 C5C C7C C0C CONECT C7C 3 C6C C8C H7C CONECT C8C 3 C7C NPC H8C CONECT NPC 3 C8C CMC C9C CONECT CMC 4 NPC HMC1 HMC2 HMC3 CONECT C9C 3 NPC C0C H9C CONECT C0C 3 C6C C9C H0C CONECT ND 3 CU C1D C4D CONECT C1D 3 C5C ND C2D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 ND C3D C5D CONECT C5D 3 C1A C4D C6D CONECT C6D 3 C5D C7D C0D CONECT C7D 3 C6D C8D H7D CONECT C8D 3 C7D NPD H8D CONECT NPD 3 C8D CMD C9D CONECT CMD 4 NPD HMD1 HMD2 HMD3 CONECT C9D 3 NPD C0D H9D CONECT C0D 3 C6D C9D H0D CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT H9A 1 C9A CONECT H0A 1 C0A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT H9B 1 C9B CONECT H0B 1 C0B CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H7C 1 C7C CONECT H8C 1 C8C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT H9C 1 C9C CONECT H0C 1 C0C CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H7D 1 C7D CONECT H8D 1 C8D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT H9D 1 C9D CONECT H0D 1 C0D END HET PCU 89 HETNAM PCU CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN FORMUL PCU C44 H36 Cu1 N8 RESIDUE PCV 28 CONECT N1 3 C8 C7 C1 CONECT C8 3 N1 O1 C9 CONECT O1 1 C8 CONECT C9 4 C8 C7 HC91 HC92 CONECT C7 4 N1 C9 HC71 HC72 CONECT C1 4 N1 C2 C3 HC1 CONECT C2 4 C1 C4 O3 H22 CONECT C4 4 C2 C5 HC41 HC42 CONECT C5 4 C4 N2 HC51 HC52 CONECT N2 3 C5 HN21 HN22 CONECT O3 2 C2 HO3 CONECT C3 3 C1 O2 O4 CONECT O2 1 C3 CONECT O4 2 C3 HO4 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC1 1 C1 CONECT H22 1 C2 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET PCV 28 HETSYN PCV PROCLAVAMINIC ACID HETNAM PCV 5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACI HETNAM 2 PCV D FORMUL PCV C8 H14 N2 O4 RESIDUE PCW 139 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C11 3 C12 O3 O11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT C31 3 C32 O2 O31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 C2 C31 CONECT O3 2 C3 C11 CONECT O11 1 C11 CONECT O31 1 C31 CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H1P 1 O1P END HET PCW 139 HETSYN PCW (Z,Z)-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-7-[(1-OXO-9-OCTA HETSYN 2 PCW DECENYL)OXY]-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-18-EN-1-AMI HETSYN 3 PCW NIUM-4-OXIDE HETNAM PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL PCW C44 H85 N1 O8 P1 1+ RESIDUE PCX 32 CONECT N1 3 C1 C8 C7 CONECT C1 4 N1 C2 C3 H1 CONECT C2 4 C1 C4 H2C1 H2C2 CONECT C4 4 C2 C5 H4C1 H4C2 CONECT C5 4 C4 N2 H5C1 H5C2 CONECT N2 3 C5 C6 H2 CONECT C6 3 N2 N3 N4 CONECT N3 3 C6 H3N1 H3N2 CONECT N4 2 C6 HN1 CONECT C3 3 C1 O1 O2 CONECT O1 1 C3 CONECT O2 2 C3 HA CONECT C8 3 N1 C9 O4 CONECT C9 4 C8 C7 H9C1 H9C2 CONECT O4 1 C8 CONECT C7 4 N1 C9 H7C1 H7C2 CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H2 1 N2 CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT HA 1 O2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HN1 1 N4 END HET PCX 32 HETNAM PCX DEOXYGUANIDINOPROCLAVAMINIC ACID FORMUL PCX C9 H16 N4 O3 RESIDUE PCY 78 CONECT C1 3 N2 N4 O5 CONECT N2 3 C1 C3 H2 CONECT C3 4 N2 C6 C7 C8 CONECT N4 3 C1 C9 C10 CONECT O5 1 C1 CONECT C6 4 C3 C11 O12 H6 CONECT C7 4 C3 C13 O14 C15 CONECT C8 4 C3 N16 C17 H8 CONECT C9 4 N4 H91 H92 H93 CONECT C10 4 N4 H101 H102 H103 CONECT C11 4 C6 H111 H112 H113 CONECT O12 2 C6 H12 CONECT C13 4 C7 H131 H132 H133 CONECT O14 2 C7 H14 CONECT C15 4 C7 C17 C18 O19 CONECT N16 3 C8 H161 H162 CONECT C17 4 C8 C15 N20 H17 CONECT C18 4 C15 O21 H181 H182 CONECT O19 2 C15 H19 CONECT N20 3 C17 C22 H20 CONECT O21 2 C18 C23 CONECT C22 3 N20 C24 C25 CONECT C23 3 O21 O26 C27 CONECT C24 3 C22 C28 H24 CONECT C25 3 C22 C29 H25 CONECT O26 1 C23 CONECT C27 3 C23 C30 C31 CONECT C28 3 C24 C32 C33 CONECT C29 3 C25 C33 H29 CONECT C30 3 C27 C34 C35 CONECT C31 3 C27 O36 C37 CONECT C32 3 C28 C38 O39 CONECT C33 3 C28 C29 H33 CONECT C34 4 C30 H341 H342 H343 CONECT C35 3 C30 C40 H35 CONECT O36 2 C31 H36 CONECT C37 3 C31 C40 H37 CONECT C38 4 C32 H381 H382 H383 CONECT O39 1 C32 CONECT C40 3 C35 C37 H40 CONECT H2 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 O14 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 O19 CONECT H20 1 N20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H35 1 C35 CONECT H36 1 O36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H40 1 C40 END HET PCY 78 HETNAM PCY Pactamycin FORMUL PCY C28 H38 N4 O8 RESIDUE PCZ 41 CONECT O1 1 C1 CONECT C1 3 O1 C2 H1 CONECT C2 4 C1 C3 N8 H2 CONECT C3 4 C2 N7 S1 H3 CONECT C5 3 C51 C52 C6 CONECT C51 3 C5 H511 H512 CONECT C52 4 C5 S1 H521 H522 CONECT C6 3 C5 C61 N7 CONECT C61 3 C6 O62 O63 CONECT O62 1 C61 CONECT O63 2 C61 H63 CONECT N7 2 C3 C6 CONECT N8 3 C2 C9 H8 CONECT C9 3 N8 O91 C10 CONECT O91 1 C9 CONECT C10 3 C9 N11 C14 CONECT N11 2 C10 O12 CONECT O12 2 N11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT C14 3 C10 C15 N18 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 2 C14 C17 CONECT N19 3 C17 H191 H192 CONECT S1 2 C3 C52 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H63 1 O63 CONECT H8 1 N8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H15 1 C15 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H1 1 C1 END HET PCZ 41 HETSYN PCZ CEFOTAXIME PRODUCT, OPEN FORM; PCNOTAXIME GROUP HETNAM PCZ (2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(m HETNAM 2 PCZ ethoxyimino)acetyl]amino}-2-oxoethyl]-5-methylidene-5,6 HETNAM 3 PCZ -dihydro-2H-1,3-thiazine-4-carboxylic acid FORMUL PCZ C14 H15 N5 O5 S2 RESIDUE PD 1 END HET PD 1 HETNAM PD PALLADIUM ION FORMUL PD Pd1 2+ RESIDUE PD1 79 CONECT C1 4 C2 H11 H12 H13A CONECT C2 4 C1 N1 H21A H22 CONECT C3 4 C4 H31 H32 H33 CONECT C4 4 C3 N1 H41 H42 CONECT C5 4 C6 N1 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N2 H81 H82 CONECT C9 3 N2 N3 N4 CONECT C10 3 C11 N3 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C11 N4 N5 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 N5 N6 CONECT C16 3 C14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O1 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 O2 CONECT C21 3 C16 C20 H21 CONECT C22 4 O1 H221 H222 H223 CONECT C23 4 O2 H231 H232 H233 CONECT C24 3 N6 N7 O3 CONECT C25 4 C26 C27 C28 N7 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C28 4 C25 H281 H282 H283 CONECT N1 3 C2 C4 C5 CONECT N2 3 C8 C9 HN2 CONECT N3 2 C9 C10 CONECT N4 2 C9 C12 CONECT N5 2 C12 C15 CONECT N6 3 C15 C24 HN6 CONECT N7 3 C24 C25 HN7 CONECT O1 2 C18 C22 CONECT O2 2 C20 C23 CONECT O3 1 C24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN2 1 N2 CONECT HN6 1 N6 CONECT HN7 1 N7 END HET PD1 79 HETSYN PD1 PD 173074 HETNAM PD1 1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4-DIETHYLAM HETNAM 2 PD1 INO-BUTYLAMINO)-PYRIDO[2,3-D]PYRIMIDIN-7-YL]-UREA FORMUL PD1 C28 H41 N7 O3 RESIDUE PD2 17 CONECT O42 1 C41 CONECT C41 3 O42 O41 C4 CONECT O41 2 C41 H41 CONECT C4 3 C41 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 C21 CONECT N1 2 C6 C2 CONECT C21 3 C2 O21 O22 CONECT O21 1 C21 CONECT O22 2 C21 H22 CONECT H41 1 O41 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H22 1 O22 END HET PD2 17 HETNAM PD2 PYRIDINE-2,4-DICARBOXYLIC ACID FORMUL PD2 C7 H5 N1 O4 RESIDUE PD3 60 CONECT C4 3 C5 N3 NBI CONECT C5 3 C4 C6 CBE CONECT C6 3 C5 N1 NAA CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAQ 4 CAO CBH HAQ HAQA CONECT CAO 4 CAQ CAP HAO HAOA CONECT CAP 4 CAO CAR HAP HAPA CONECT CAR 4 CAP CBH HAR HARA CONECT CBH 4 CAQ CAR NBI HBH CONECT NBI 3 C4 CBH NAV CONECT NAV 2 NBI CBE CONECT C2 3 N1 N3 H2 CONECT NAA 3 C6 HNAA HNAB CONECT CBE 3 C5 NAV CAS CONECT CAS 4 CBE CAZ HAS HASA CONECT CAZ 3 CAS CAM CAH CONECT CAM 3 CAZ CBB HAM CONECT CAH 3 CAZ CAF HAH CONECT CAF 3 CAH CAI HAF CONECT CAI 3 CAF CBB HAI CONECT CBB 3 CAM CAI NAW CONECT NAW 3 CBB CAY HNAW CONECT CAY 3 NAW OAB NAX CONECT OAB 1 CAY CONECT NAX 3 CAY CBC HNAX CONECT CBC 3 NAX CAN CAJ CONECT CAN 3 CBC CBD HAN CONECT CAJ 3 CBC CAG HAJ CONECT CAG 3 CAJ CAK HAG CONECT CAK 3 CAG CBD HAK CONECT CBD 3 CAN CAK CBJ CONECT CBJ 4 CBD FAD FAE FAC CONECT FAD 1 CBJ CONECT FAE 1 CBJ CONECT FAC 1 CBJ CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HBH 1 CBH CONECT H2 1 C2 CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HNAW 1 NAW CONECT HNAX 1 NAX CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAK 1 CAK END HET PD3 60 HETNAM PD3 1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidi HETNAM 2 PD3 n-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea FORMUL PD3 C25 H24 F3 N7 O1 RESIDUE PD4 66 CONECT C 3 C1 N C13 CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 N N2 CONECT N 2 C C4 CONECT N1 2 C3 C5 CONECT C5 3 N1 C6 N3 CONECT C6 3 C5 N2 O CONECT N2 3 C4 C6 C18 CONECT O 1 C6 CONECT N3 3 C5 C7 HN3 CONECT C7 4 N3 C8 H7 H7A CONECT C8 4 C7 N4 H8 H8A CONECT N4 3 C8 C9 C12 CONECT C9 4 N4 C10 H9 H9A CONECT C10 4 C9 O1 H10 H10A CONECT O1 2 C10 C11 CONECT C11 4 O1 C12 H11 H11A CONECT C12 4 N4 C11 H12 H12A CONECT C13 3 C C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N5 O2 CONECT N5 2 C16 C17 CONECT C17 3 C13 N5 H17 CONECT C18 4 N2 C19 H18 H18A CONECT O2 2 C16 C23 CONECT C19 4 C18 O3 H19 H19A CONECT O3 2 C19 C20 CONECT C20 4 O3 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 O2 H23 H23A H23B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET PD4 66 HETNAM PD4 6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)ami HETNAM 2 PD4 no]-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one FORMUL PD4 C24 H32 N6 O4 RESIDUE PD5 53 CONECT C4 3 C5 N3 NBF CONECT C5 3 C4 C6 CBB CONECT C6 3 C5 N1 NAC CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 CBE HAA HAAA HAAB CONECT CBE 4 CAA CAB NBF HBE CONECT CAB 4 CBE HAB HABA HABB CONECT NBF 3 C4 CBE NAS CONECT NAS 2 NBF CBB CONECT C2 3 N1 N3 H2 CONECT NAC 3 C6 HNAC HNAA CONECT CBB 3 C5 NAS CAZ CONECT CAZ 3 CBB CAO CAN CONECT CAO 3 CAZ CAM HAO CONECT CAM 3 CAO CAX HAM CONECT CAN 3 CAZ CAL HAN CONECT CAL 3 CAN CAX HAL CONECT CAX 3 CAM CAL NAT CONECT NAT 3 CAX CAV HNAT CONECT CAV 3 NAT OAD NAU CONECT OAD 1 CAV CONECT NAU 3 CAV CAY HNAU CONECT CAY 3 NAU CAP CAJ CONECT CAP 3 CAY CBA HAP CONECT CAJ 3 CAY CAH HAJ CONECT CAH 3 CAJ CAK HAH CONECT CAK 3 CAH CBA HAK CONECT CBA 3 CAP CAK CBG CONECT CBG 4 CBA FAF FAG FAE CONECT FAF 1 CBG CONECT FAG 1 CBG CONECT FAE 1 CBG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HBE 1 CBE CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT H2 1 C2 CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HNAT 1 NAT CONECT HNAU 1 NAU CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAK 1 CAK END HET PD5 53 HETSYN PD5 1-(4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3 HETSYN 2 PD5 -yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea HETNAM PD5 1-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrim HETNAM 2 PD5 idin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea FORMUL PD5 C22 H20 F3 N7 O1 RESIDUE PD6 41 CONECT N3 3 C7 C8 C1 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 N10 N11 CONECT C6 3 C2 C12 O13 CONECT C7 3 N3 C12 H7 CONECT C8 4 N3 C14 H8 H8A CONECT C15 3 C17 C9 C18 CONECT C17 3 C15 C20 H17 CONECT C20 3 C17 C22 H20 CONECT C21 3 C22 C18 H21 CONECT C22 3 C20 C21 H22 CONECT C1 3 N3 C4 C2 CONECT C2 3 C5 C6 C1 CONECT C9 3 C4 C15 N10 CONECT N10 2 C5 C9 CONECT N11 3 C5 HN11 HN1A CONECT C12 3 C6 C7 H12 CONECT O13 1 C6 CONECT C14 4 C8 C16 H14 H14A CONECT C16 4 C14 C19 H16 H16A CONECT C18 3 C15 C21 H18 CONECT C19 4 C16 H19 H19A H19B CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET PD6 41 HETNAM PD6 5-amino-1-butyl-7-phenyl-1,6-naphthyridin-4(1H)-one FORMUL PD6 C18 H19 N3 O1 RESIDUE PD7 59 CONECT O'' 1 C'' CONECT C'' 3 O'' C1'' O3 CONECT C1'' 4 C'' C2'' H1'' H1AA CONECT C2'' 4 C1'' C3'' H2'' H2AA CONECT C3'' 4 C2'' C4'' H3'' H3AA CONECT C4'' 4 C3'' C5'' H4'' H4AA CONECT C5'' 4 C4'' C6'' H5'' H5AA CONECT C6'' 4 C5'' H6'' H6AA H6AB CONECT O3 2 C'' C3 CONECT C3 4 O3 C2 H3 H3A CONECT C2 4 C3 C1 O2 H2 CONECT C1 4 C2 O3P H1 H1A CONECT O3P 2 C1 P CONECT P 4 O3P O4P O1P O2P CONECT O4P 2 P HO4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O2 2 C2 C' CONECT C' 3 O2 O' C1' CONECT O' 1 C' CONECT C1' 4 C' C2' H1' H1'A CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' C4' H3' H3'A CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' H5' H5'A CONECT C6' 4 C5' H6' H6'A H6'B CONECT H1'' 1 C1'' CONECT H1AA 1 C1'' CONECT H2'' 1 C2'' CONECT H2AA 1 C2'' CONECT H3'' 1 C3'' CONECT H3AA 1 C3'' CONECT H4'' 1 C4'' CONECT H4AA 1 C4'' CONECT H5'' 1 C5'' CONECT H5AA 1 C5'' CONECT H6'' 1 C6'' CONECT H6AA 1 C6'' CONECT H6AB 1 C6'' CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO4P 1 O4P CONECT HO2P 1 O2P CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H6'B 1 C6' END HET PD7 59 HETNAM PD7 (2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate FORMUL PD7 C17 H33 O8 P1 RESIDUE PD8 40 CONECT O1 1 C2 CONECT C2 3 O1 N3 C23 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 N5 N6 CONECT N5 3 C4 H5N1 H5N2 CONECT N6 2 C4 C7 CONECT C7 3 N6 N8 C23 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 N22 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 H12 CONECT C13 3 N12 C14 C21 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 O19 O27 CONECT O19 1 C17 CONECT C20 3 C16 C21 H20 CONECT C21 3 C13 C20 H21 CONECT N22 2 C10 C23 CONECT C23 3 C2 C7 N22 CONECT P23 4 O24 O25 O26 O27 CONECT O24 2 P23 HO2 CONECT O25 1 P23 CONECT O26 2 P23 HO1 CONECT O27 2 C17 P23 CONECT H3 1 N3 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO1 1 O26 CONECT HO2 1 O24 END HET PD8 40 HETNAM PD8 PHOSPHORYLATED DIHYDROPTEROATE FORMUL PD8 C14 H13 N6 O6 P1 RESIDUE PDA 38 CONECT N 3 C4A CA HN CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 HOA CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 H4A1 H4A2 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HO2 CONECT OP3 2 P HO3 CONECT C6 3 N1 C5 H6 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT HN 1 N CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HOA 1 O3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO2 1 OP2 CONECT HO3 1 OP3 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO 1 O END HET PDA 38 HETSYN PDA PYRIDOXYL-ALANINE-5-PHOSPHATE HETNAM PDA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 PDA LMETHYL)-AMINO]-PROPIONIC ACID FORMUL PDA C11 H17 N2 O7 P1 RESIDUE PDB 36 CONECT C2 3 C3 C7 CL1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT F5 1 C21 CONECT C6 3 C5 C7 H4 CONECT F6 1 C21 CONECT C7 3 C2 C6 N8 CONECT F7 1 C21 CONECT N8 3 C7 N9 C11 CONECT N9 2 N8 C10 CONECT C10 3 N9 C12 H5 CONECT C11 3 N8 C12 N13 CONECT C12 3 C10 C11 C16 CONECT N13 3 C11 C14 H6 CONECT C14 3 N13 N15 C18 CONECT N15 2 C14 C16 CONECT C16 3 C12 N15 O17 CONECT O17 1 C16 CONECT C18 4 C14 C19 H7 H8 CONECT C19 4 C18 C20 C21 H9 CONECT C20 4 C19 H10 H11 H12 CONECT C21 4 F5 F6 F7 C19 CONECT CL1 1 C2 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 N13 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 END HET PDB 36 HETNAM PDB 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylprop HETNAM 2 PDB yl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one FORMUL PDB C15 H12 Cl1 F3 N4 O1 RESIDUE PDC 17 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C8 CONECT C7 3 C2 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT C8 3 C6 O3 O4 CONECT O3 1 C8 CONECT O4 2 C8 HO4 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET PDC 17 HETSYN PDC DIPICOLINIC ACID HETNAM PDC PYRIDINE-2,6-DICARBOXYLIC ACID FORMUL PDC C7 H5 N1 O4 RESIDUE PDD 38 CONECT N 3 C4A CA H CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 H4A1 H4A2 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT C6 3 N1 C5 H6 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET PDD 38 HETNAM PDD N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE FORMUL PDD C11 H17 N2 O7 P1 RESIDUE PDE 41 CONECT P1 4 O1 O2 O3 C8 CONECT O1 2 P1 C1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT C8 4 P1 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT N2 3 C11 C12 HN2 CONECT O6 1 C11 CONECT C12 4 N2 C1D C13 H12 CONECT C1D 4 C12 H1D1 H1D2 H1D3 CONECT C13 3 C12 O7 O8 CONECT O7 1 C13 CONECT O8 2 C13 HO8 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C6 3 C1 C5 HC6 CONECT C4 3 C5 C3 N1 CONECT C5 3 C6 C4 HC5 CONECT C3 3 C2 C4 HC3 CONECT N1 3 C4 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT HO2 1 O2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H1D1 1 C1D CONECT H1D2 1 C1D CONECT H1D3 1 C1D CONECT HO8 1 O8 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC3 1 C3 END HET PDE 41 HETNAM PDE PARA-NITROPHENYL PHOSPHONOBUTANOYL D-ALANINE FORMUL PDE C13 H17 N2 O8 P1 RESIDUE PDG 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 NA H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT NA 3 C4A CAA HNA CONECT CAA 4 NA CBA CA HAA CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 4 CBA CDA HGA1 HGA2 CONECT CDA 3 CGA OE1 OE2 CONECT OE1 2 CDA HE1 CONECT OE2 1 CDA CONECT CA 3 CAA OA OXT CONECT OA 1 CA CONECT OXT 2 CA HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT HNA 1 NA CONECT HAA 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HGA1 1 CGA CONECT HGA2 1 CGA CONECT HE1 1 OE1 CONECT HXT 1 OXT END HET PDG 44 HETSYN PDG N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE HETNAM PDG N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN- HETNAM 2 PDG 4-YL}METHYL)-D-GLUTAMIC ACID FORMUL PDG C13 H19 N2 O9 P1 RESIDUE PDH 24 CONECT C 4 O CA H1 H2 CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT N 3 CA HN H CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H1 1 C CONECT H2 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HN 1 N CONECT H 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PDH 24 HETSYN PDH D-PHENYLALANINOL HETNAM PDH (2S)-2-AMINO-3-PHENYL-1-PROPANOL FORMUL PDH C9 H13 N1 O1 RESIDUE PDI 18 CONECT O3P 2 P HOP3 CONECT P 4 O3P O1P O2P OA CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT OA 2 P CA CONECT CA 4 OA CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB OG HG1 HG2 CONECT OG 2 CG HGT CONECT HOP3 1 O3P CONECT HOP2 1 O2P CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HGT 1 OG END HET PDI 18 HETNAM PDI PHOSPHORIC ACID MONO-(3-HYDROXY-PROPYL) ESTER FORMUL PDI C3 H9 O5 P1 RESIDUE PDJ 120 CONECT CB 4 SG CA HB1 HB2 CONECT SG 2 CB C1 CONECT C 4 O CA H1 H2A CONECT O 2 C HO CONECT N 3 CA HN1 HN2 CONECT CA 4 CB C N HA CONECT C1 4 SG C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C46 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C26 CONECT C11 4 C12 H111 H112 H113 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 O3 C25 O28 CONECT O28 1 C26 CONECT C31 4 C32 H311 H312 H313 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 3 O2 C45 O47 CONECT O47 1 C46 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C CONECT H2A 1 C CONECT HO 1 O CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET PDJ 120 HETNAM PDJ (2R)-3-{[(2R)-2-AMINO-3-HYDROXYPROPYL]THIO}PROPANE-1,2- HETNAM 2 PDJ DIYL DIHEXADECANOATE FORMUL PDJ C38 H75 N1 O5 S1 RESIDUE PDK 156 CONECT C 3 O CA OXT CONECT N 3 CA CBP CBQ CONECT O 1 C CONECT CA 4 C N H1A H2A CONECT C43 4 C44 C42 H143 H243 CONECT C44 4 C43 CBE H144 H244 CONECT C58 4 C59 CAX H158 H258 CONECT C59 4 C58 C39 H159 H259 CONECT OAD 1 CCG CONECT OAE 2 CCH H12 CONECT OAF 1 CCI CONECT OAG 1 CCJ CONECT OAH 1 CCK CONECT OAI 1 CCL CONECT OAJ 1 PCQ CONECT OAL 2 CCG H13 CONECT OAM 1 CCH CONECT OAN 2 CCI H14 CONECT OAO 2 PCQ H1 CONECT CAX 4 C58 CAZ H1AX H2AX CONECT CAZ 4 CAX CBB H1AZ H2AZ CONECT CBB 4 CAZ CBD H1BB H2BB CONECT CBD 4 CBB CBF H1BD H2BD CONECT CBE 4 C44 CBG H1BE H2BE CONECT CBF 4 CBD CBH H1BF H2BF CONECT CBG 4 CBE CBI H1BG H2BG CONECT CBH 4 CBF CBJ H1BH H2BH CONECT CBI 4 CBG CBK H1BI H2BI CONECT CBJ 4 CBH CBN H1BJ H2BJ CONECT CBK 4 CBI CBO H1BK H2BK CONECT CBL 4 CBM NCA H1BL H2BL CONECT CBM 4 CBL OCC H1BM H2BM CONECT CBN 4 CBJ CCK H1BN H2BN CONECT CBO 4 CBK CCL H1BO H2BO CONECT CBP 4 N CBR H1BP H2BP CONECT CBQ 4 N CBS H1BQ H2BQ CONECT CBR 4 CBP NCO H1BR H2BR CONECT CBS 4 CBQ NCP H1BS H2BS CONECT CBT 4 OCB CCM H1BT H2BT CONECT CBU 4 OCD CCM H1BU H2BU CONECT CBW 4 CCG NCO H1BW H2BW CONECT CBX 4 CCH NCO H1BX H2BX CONECT CBY 4 CCI NCP H1BY H2BY CONECT CBZ 4 CCJ NCP H1BZ H2BZ CONECT NCA 3 CBL CCJ HNCA CONECT OCB 2 CBT CCK CONECT OCC 2 CBM PCQ CONECT OCD 2 CBU PCQ CONECT OCE 2 CCL CCM CONECT CCG 3 OAD OAL CBW CONECT CCH 3 OAE OAM CBX CONECT CCI 3 OAF OAN CBY CONECT CCJ 3 OAG CBZ NCA CONECT CCK 3 OAH CBN OCB CONECT CCL 3 OAI CBO OCE CONECT CCM 4 CBT CBU OCE HCM CONECT NCO 3 CBR CBW CBX CONECT NCP 3 CBS CBY CBZ CONECT PCQ 4 OAJ OAO OCC OCD CONECT OXT 2 C H67 CONECT C39 4 C59 C40 H68 H69 CONECT C40 4 C39 C41 H70 H71 CONECT C41 4 C40 H72 H73 H74 CONECT C42 4 C43 C431 H75 H76 CONECT C431 4 C42 C441 H77 H78 CONECT C441 4 C431 C45 H79 H80 CONECT C45 4 C441 C46 H81 H82 CONECT C46 4 C45 C47 H83 H84 CONECT C47 4 C46 H85 H86 H87 CONECT H1 1 OAO CONECT H1A 1 CA CONECT H2A 1 CA CONECT H143 1 C43 CONECT H243 1 C43 CONECT H144 1 C44 CONECT H244 1 C44 CONECT H158 1 C58 CONECT H258 1 C58 CONECT H159 1 C59 CONECT H259 1 C59 CONECT H12 1 OAE CONECT H13 1 OAL CONECT H14 1 OAN CONECT H1AX 1 CAX CONECT H2AX 1 CAX CONECT H1AZ 1 CAZ CONECT H2AZ 1 CAZ CONECT H1BB 1 CBB CONECT H2BB 1 CBB CONECT H1BD 1 CBD CONECT H2BD 1 CBD CONECT H1BE 1 CBE CONECT H2BE 1 CBE CONECT H1BF 1 CBF CONECT H2BF 1 CBF CONECT H1BG 1 CBG CONECT H2BG 1 CBG CONECT H1BH 1 CBH CONECT H2BH 1 CBH CONECT H1BI 1 CBI CONECT H2BI 1 CBI CONECT H1BJ 1 CBJ CONECT H2BJ 1 CBJ CONECT H1BK 1 CBK CONECT H2BK 1 CBK CONECT H1BL 1 CBL CONECT H2BL 1 CBL CONECT H1BM 1 CBM CONECT H2BM 1 CBM CONECT H1BN 1 CBN CONECT H2BN 1 CBN CONECT H1BO 1 CBO CONECT H2BO 1 CBO CONECT H1BP 1 CBP CONECT H2BP 1 CBP CONECT H1BQ 1 CBQ CONECT H2BQ 1 CBQ CONECT H1BR 1 CBR CONECT H2BR 1 CBR CONECT H1BS 1 CBS CONECT H2BS 1 CBS CONECT H1BT 1 CBT CONECT H2BT 1 CBT CONECT H1BU 1 CBU CONECT H2BU 1 CBU CONECT H1BW 1 CBW CONECT H2BW 1 CBW CONECT H1BX 1 CBX CONECT H2BX 1 CBX CONECT H1BY 1 CBY CONECT H2BY 1 CBY CONECT H1BZ 1 CBZ CONECT H2BZ 1 CBZ CONECT HNCA 1 NCA CONECT HCM 1 CCM CONECT H67 1 OXT CONECT H68 1 C39 CONECT H69 1 C39 CONECT H70 1 C40 CONECT H71 1 C40 CONECT H72 1 C41 CONECT H73 1 C41 CONECT H74 1 C41 CONECT H75 1 C42 CONECT H76 1 C42 CONECT H77 1 C431 CONECT H78 1 C431 CONECT H79 1 C441 CONECT H80 1 C441 CONECT H81 1 C45 CONECT H82 1 C45 CONECT H83 1 C46 CONECT H84 1 C46 CONECT H85 1 C47 CONECT H86 1 C47 CONECT H87 1 C47 END HET PDK 156 HETSYN PDK PE-DTPA HETNAM PDK (10S,13R)-3-{2-[{2-[bis(carboxymethyl)amino]ethyl}(carb HETNAM 2 PDK oxymethyl)amino]ethyl}-10-hydroxy-5,16-dioxo-13-(tetrad HETNAM 3 PDK ecanoyloxy)-9,11,15-trioxa-3,6-diaza-10-phosphanonacosa HETNAM 4 PDK n-1-oic acid 10-oxide FORMUL PDK C47 H87 N4 O17 P1 RESIDUE PDL 38 CONECT N 3 C4A CA H CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 H4A1 H4A2 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT C6 3 N1 C5 H6 CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET PDL 38 HETNAM PDL N-(5'-PHOSPHOPYRIDOXYL)-L-ALANINE FORMUL PDL C11 H17 N2 O7 P1 RESIDUE PDM 37 CONECT CP1 3 CP2 CP6 NP1 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 NP2 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT CP7 4 CP8 NP2 OP3 HP7 CONECT CP8 4 CP7 CP9 HP81 HP82 CONECT CP9 4 CP8 C10 HP91 HP92 CONECT C10 3 CP9 OP4 OP5 CONECT C11 3 NP1 OP1 C12 CONECT NP1 3 CP1 C11 C14 CONECT NP2 3 CP4 CP7 HP2N CONECT OP1 1 C11 CONECT OP2 1 C14 CONECT OP3 2 CP7 HP3O CONECT OP4 2 C10 HP4O CONECT OP5 1 C10 CONECT C12 4 C11 C13 H121 H122 CONECT C14 3 NP1 OP2 C13 CONECT C13 4 C12 C14 H131 H132 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP5 1 CP5 CONECT HP6 1 CP6 CONECT HP7 1 CP7 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP2N 1 NP2 CONECT HP3O 1 OP3 CONECT HP4O 1 OP4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET PDM 37 HETSYN PDM PARA-PHENYL DIMALEMIDE HETNAM PDM 4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY HETNAM 2 PDM -BUTYRIC ACID FORMUL PDM C14 H16 N2 O5 RESIDUE PDN 52 CONECT C1 3 C2 C10 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C6 C8 HC71 HC72 CONECT C8 4 C7 C9 C14 HC8 CONECT C9 4 C8 C10 C11 HC9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 3 C9 C12 O2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 HC41 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O3 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O4 CONECT C21 3 C20 O5 HC12 CONECT O1 1 C3 CONECT O2 1 C11 CONECT O3 2 C17 HO3 CONECT O4 2 C20 HO4 CONECT O5 2 C21 HO5 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HC41 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HC12 1 C21 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET PDN 52 HETSYN PDN PREDNISONE; 1,4 PREGNADIENE-17ALPHA,21-DIOL-3,11,20-TRI HETSYN 2 PDN ONE; 1-CORTISONE; DEHYDROCORTISONE HETNAM PDN 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE FORMUL PDN C21 H26 O5 RESIDUE PDO 13 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET PDO 13 HETNAM PDO 1,3-PROPANDIOL FORMUL PDO C3 H8 O2 RESIDUE PDP 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 O4A H4A CONECT O4A 1 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O5A H5A1 H5A2 CONECT O5A 2 C5A PA CONECT PA 4 O5A O1A O3A O2A CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT O2A 2 PA HOA2 CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET PDP 31 HETNAM PDP PYRIDOXAL-5'-DIPHOSPHATE FORMUL PDP C8 H11 N1 O9 P2 RESIDUE PDQ 50 CONECT C1 3 O2 C3 N17 CONECT O2 1 C1 CONECT C3 3 C1 C4 C12 CONECT C4 3 C3 C6 H4 CONECT C6 3 C4 F7 C8 CONECT F7 1 C6 CONECT C8 3 C6 C10 N33 CONECT C10 3 C8 C12 C29 CONECT C12 3 C3 C10 N13 CONECT N13 3 C12 C15 C18 CONECT C15 3 N13 O16 N17 CONECT O16 1 C15 CONECT N17 3 C1 C15 N26 CONECT C18 4 N13 C20 C23 H18 CONECT C20 4 C18 C23 H20 H20A CONECT C23 4 C18 C20 H23 H23A CONECT N26 3 N17 HN26 HN2A CONECT C29 4 C10 H29 H29A H29B CONECT N33 3 C8 C34 C42 CONECT C34 4 N33 C37 H34 H34A CONECT C37 4 C34 C39 C45 H37 CONECT C39 4 C37 C42 H39 H39A CONECT C42 4 N33 C39 H42 H42A CONECT C45 4 C37 C47 N51 H45 CONECT C47 4 C45 H47 H47A H47B CONECT N51 3 C45 HN51 HN5A CONECT H4 1 C4 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN26 1 N26 CONECT HN2A 1 N26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT HN51 1 N51 CONECT HN5A 1 N51 END HET PDQ 50 HETNAM PDQ 3-amino-7-{(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl}-1 HETNAM 2 PDQ -cyclopropyl-6-fluoro-8-methylquinazoline-2,4(1H,3H)-di HETNAM 3 PDQ one FORMUL PDQ C18 H24 F1 N5 O2 RESIDUE PDR 39 CONECT CL 1 C18 CONECT C1 3 C2 N6 C7 CONECT C2 3 C1 C3 N9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O23 CONECT C5 3 C4 N6 O21 CONECT N6 2 C1 C5 CONECT C7 3 C1 C8 C13 CONECT C8 3 C7 N9 H8 CONECT N9 3 C2 C8 C20 CONECT C10 3 C11 C14 C18 CONECT C11 3 C10 N12 N17 CONECT N12 3 C11 C13 HN12 CONECT C13 3 C7 N12 C14 CONECT C14 3 C10 C13 H14 CONECT C15 3 C16 C18 H15 CONECT C16 3 C15 N17 H16 CONECT N17 2 C11 C16 CONECT C18 3 CL C10 C15 CONECT C20 4 N9 H20 H20A H20B CONECT O21 2 C5 C22 CONECT C22 4 O21 H22 H22A H22B CONECT O23 2 C4 C24 CONECT C24 4 O23 H24 H24A H24B CONECT H3 1 C3 CONECT H8 1 C8 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET PDR 39 HETNAM PDR 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethox HETNAM 2 PDR y-1-methyl-1H-pyrrolo[3,2-b]pyridine FORMUL PDR C17 H15 Cl1 N4 O2 RESIDUE PDS 61 CONECT O14 1 C6 CONECT C6 3 O14 N13 C2 CONECT N13 3 C6 C12 HN13 CONECT C12 3 N13 O20 C5 CONECT O20 1 C12 CONECT C2 3 C6 C5 C1 CONECT C5 3 C12 C2 C11 CONECT C11 3 C5 C18 C19 CONECT C18 3 C11 C24 C23 CONECT C24 3 C18 C29 H24 CONECT C29 3 C24 C31 H29 CONECT C31 3 C29 C28 H31 CONECT C28 3 C31 C23 H28 CONECT C23 3 C18 C28 N25 CONECT N25 3 C23 C19 HN25 CONECT C19 3 C11 N25 C26 CONECT C26 4 C19 H261 H262 H263 CONECT C1 3 C2 C3 C4 CONECT C3 3 C1 C8 C7 CONECT C8 3 C3 C16 H8 CONECT C16 3 C8 C21 H16 CONECT C7 3 C3 C15 N9 CONECT C15 3 C7 C21 H15 CONECT C21 3 C16 C15 H21 CONECT N9 3 C7 C4 C17 CONECT C4 3 C1 N9 C10 CONECT C10 4 C4 H101 H102 H103 CONECT C17 4 N9 C22 H171 H172 CONECT C22 4 C17 C27 H221 H222 CONECT C27 4 C22 N30 H271 H272 CONECT N30 3 C27 C32 C33 CONECT C32 4 N30 H321 H322 H323 CONECT C33 4 N30 H331 H332 H333 CONECT HN13 1 N13 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H28 1 C28 CONECT HN25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET PDS 61 HETNAM PDS 3-{1-[3-(DIMETHYLAMINO)PROPYL]-2-METHYL-1H-INDOL-3-YL}- HETNAM 2 PDS 4-(2-METHYL-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE FORMUL PDS C27 H28 N4 O2 RESIDUE PDT 13 CONECT C2 4 C1 C3 H21 H22 CONECT C1 4 C2 S1 H11 H12 CONECT S1 2 C1 HS1 CONECT C3 4 C2 S2 H31 H32 CONECT S2 2 C3 HS2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HS1 1 S1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HS2 1 S2 END HET PDT 13 HETNAM PDT 1,3-PROPANEDITHIOL FORMUL PDT C3 H8 S2 RESIDUE PDU 42 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'' H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A C5M H5B1 H5B2 CONECT C5M 4 C5B H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'' 1 C2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET PDU 42 HETNAM PDU 5(1-PROPYNYL)-2'-DEOXYURIDINE-5-MONOPHOSPHATE FORMUL PDU C12 H19 N2 O8 P1 RESIDUE PDV 10 CONECT O7 1 V2 CONECT O3 2 V2 V1 CONECT O6 2 V2 HO6 CONECT O5 1 V2 CONECT O4 2 V2 V1 CONECT V1 4 O3 O4 O1 O2 CONECT O1 1 V1 CONECT O2 1 V1 CONECT HO6 1 O6 END HET PDV 10 HETNAM PDV Divanadate ion FORMUL PDV H1 O7 V2 4- RESIDUE PDW 20 CONECT CM 4 OXT HM1 HM2 HM3 CONECT O 1 C CONECT CG 4 CB CD HG2 HG3 CONECT CB 4 CG CA HB2 HB3 CONECT CD 4 CG N HD2 HD3 CONECT OXT 2 CM C CONECT C 3 O OXT CA CONECT CA 4 CB C N HA CONECT N 3 CD CA H CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HA 1 CA CONECT H 1 N END HET PDW 20 HETNAM PDW methyl D-prolinate FORMUL PDW C6 H11 N1 O2 RESIDUE PDX 32 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O1 2 C1 HA CONECT O2 2 C2 S CONECT O3 2 C3 S' CONECT O4 2 C4 HB CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S H3S CONECT O1X 1 S' CONECT O2X 1 S' CONECT O3X 2 S' HO' CONECT S 4 O2 O1S O2S O3S CONECT S' 4 O3 O1X O2X O3X CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HA 1 O1 CONECT HB 1 O4 CONECT H6 1 O6 CONECT H3S 1 O3S CONECT HO' 1 O3X END HET PDX 32 HETNAM PDX 2,3-DI-O-SULFO-ALPHA-D-GLUCOPYRANOSE FORMUL PDX C6 H12 O12 S2 RESIDUE PDY 53 CONECT C25 4 C26 C15 H25 H25A CONECT C26 4 C25 C23 H26 H26A CONECT C23 4 C26 N12 H23 H23A CONECT N12 3 C23 C22 HN12 CONECT C22 4 N12 C15 H22 H22A CONECT C15 4 C25 C22 N10 H15 CONECT N10 3 C15 C4 HN10 CONECT C4 3 N10 C3 N6 CONECT C3 3 C4 C14 C1 CONECT C14 4 C3 H14 H14A H14B CONECT N6 2 C4 C5 CONECT C5 3 N6 C8 N2 CONECT C8 3 C5 C11 H8 CONECT C11 3 C8 N7 H11 CONECT N7 2 C11 N2 CONECT N2 3 C5 N7 C1 CONECT C1 3 C3 N2 N9 CONECT N9 3 C1 C13 HN9 CONECT C13 3 N9 C17 C18 CONECT C17 3 C13 C20 H17 CONECT C20 3 C17 C16 H20 CONECT C18 3 C13 C19 H18 CONECT C19 3 C18 C16 H19 CONECT C16 3 C20 C19 O21 CONECT O21 2 C16 C24 CONECT C24 4 O21 C27 H24 H24A CONECT C27 4 C24 H27 H27A H27B CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN12 1 N12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H15 1 C15 CONECT HN10 1 N10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H8 1 C8 CONECT H11 1 C11 CONECT HN9 1 N9 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET PDY 53 HETSYN PDY {5-[((3S)(3-piperidyl))amino]-6-methyl(pyrazolo[1,5-a]p HETSYN 2 PDY yrimidin-7-yl)}(4-ethoxyphenyl)amine HETNAM PDY N~7~-(4-ethoxyphenyl)-6-methyl-N~5~-[(3S)-piperidin-3-y HETNAM 2 PDY l]pyrazolo[1,5-a]pyrimidine-5,7-diamine FORMUL PDY C20 H26 N6 O1 RESIDUE PDZ 35 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 H6 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 CL15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 F16 CONECT C14 4 C12 C17 H14 H14A CONECT CL15 1 C9 CONECT F16 1 C13 CONECT C17 3 C14 C18 N22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 O23 CONECT N21 3 C20 N22 HN21 CONECT N22 2 C17 N21 CONECT O23 1 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN21 1 N21 END HET PDZ 35 HETNAM PDZ 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-on HETNAM 2 PDZ e FORMUL PDZ C17 H12 Cl1 F1 N2 O2 RESIDUE PE0 17 CONECT C1 3 C4 C2 N4 CONECT C4 3 C1 O4 N2 CONECT O4 1 C4 CONECT N2 3 C4 C3 HN2 CONECT C3 3 N2 N6 N1 CONECT N6 3 C3 HN61 HN62 CONECT N1 2 C3 C2 CONECT C2 3 C1 N1 N3 CONECT N3 2 C2 C6 CONECT C6 3 N3 C5 H6 CONECT C5 3 C6 N4 H5 CONECT N4 2 C1 C5 CONECT HN2 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H6 1 C6 CONECT H5 1 C5 END HET PE0 17 HETNAM PE0 PTERINE FORMUL PE0 C6 H5 N5 O1 RESIDUE PE1 49 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT N 3 C4A CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 2 C HB CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG CE HD1C HD2C CONECT CE 4 CD NZ HE1C HE2C CONECT OXT 1 C CONECT NZ 3 CE HZ1N HZ2N CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H 1 N CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB 1 O CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HE1C 1 CE CONECT HE2C 1 CE CONECT HZ1N 1 NZ CONECT HZ2N 1 NZ END HET PE1 49 HETSYN PE1 PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE HETNAM PE1 N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRID HETNAM 2 PE1 IN-4-YL}METHYL)-L-LYSINE FORMUL PE1 C14 H24 N3 O7 P1 RESIDUE PE2 33 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C4' 4 O4' C2' H4'1 H4'2 CONECT O4' 2 C4' HO4' CONECT C3' 4 O3' C2' H3'1 H3'2 CONECT O3' 2 C3' HO3' CONECT C2' 4 C4' C3' C12 H2' CONECT C12 4 C2' C1' H121 H122 CONECT C1' 4 C12 N9 H1'1 H1'2 CONECT N9 3 C4 C1' C8 CONECT N3 2 C2 C4 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HO4' 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 END HET PE2 33 HETNAM PE2 9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE FORMUL PE2 C10 H15 N5 O3 RESIDUE PE3 101 CONECT O43 2 C42 H43 CONECT C42 4 O43 C41 H421 H422 CONECT C41 4 C42 O40 H411 H412 CONECT O40 2 C41 C39 CONECT C39 4 O40 C38 H391 H392 CONECT C38 4 C39 O37 H381 H382 CONECT O37 2 C38 C36 CONECT C36 4 O37 C35 H361 H362 CONECT C35 4 C36 O34 H351 H352 CONECT O34 2 C35 C33 CONECT C33 4 O34 C32 H331 H332 CONECT C32 4 C33 O31 H321 H322 CONECT O31 2 C32 C30 CONECT C30 4 O31 C29 H301 H302 CONECT C29 4 C30 O28 H291 H292 CONECT O28 2 C29 C27 CONECT C27 4 O28 C26 H271 H272 CONECT C26 4 C27 O25 H261 H262 CONECT O25 2 C26 C24 CONECT C24 4 O25 C23 H241 H242 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C21 CONECT C21 4 O22 C20 H211 H212 CONECT C20 4 C21 O19 H201 H202 CONECT O19 2 C20 C18 CONECT C18 4 O19 C17 H181 H182 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 H151 H152 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H121 H122 CONECT C11 4 C12 O10 H111 H112 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 H91 H92 CONECT C8 4 C9 O7 H81 H82 CONECT O7 2 C8 C6 CONECT C6 4 O7 C5 H61 H62 CONECT C5 4 C6 O4 H51 H52 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 HO1 CONECT H43 1 O43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 END HET PE3 101 HETSYN PE3 POLYETHYLENE GLYCOL HETNAM PE3 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRAC HETNAM 2 PE3 ONTANE-1,41-DIOL FORMUL PE3 C28 H58 O15 RESIDUE PE4 58 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 H51 H52 CONECT C6 4 C5 O4 H61 H62 CONECT O4 2 C6 C7 CONECT C7 4 O4 C8 H71 H72 CONECT C8 4 C7 O5 H81 H82 CONECT O5 2 C8 C9 CONECT C9 4 O5 C10 H91 H92 CONECT C10 4 C9 O6 H101 H102 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 H111 H112 CONECT C12 4 C11 O7 H121 H122 CONECT O7 2 C12 C13 CONECT C13 4 O7 C14 H131 H132 CONECT C14 4 C13 O8 H141 H142 CONECT O8 2 C14 C15 CONECT C15 4 O8 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PE4 58 HETSYN PE4 POLYETHYLENE GLYCOL PEG4000 HETNAM PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHO HETNAM 2 PE4 XY)-ETHOXY]-ETHOXY}-ETHANOL FORMUL PE4 C16 H34 O8 RESIDUE PE5 65 CONECT C48 4 C50 H481 H482 H483 CONECT C50 4 C48 O1 H501 H502 CONECT O1 2 C50 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 H51 H52A CONECT C6 4 C5 O4 H61 H62 CONECT O4 2 C6 C7 CONECT C7 4 O4 C8 H71 H72 CONECT C8 4 C7 O5 H81 H82 CONECT O5 2 C8 C9 CONECT C9 4 O5 C10 H91 H92 CONECT C10 4 C9 O6 H101 H102 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 H111 H112 CONECT C12 4 C11 O7 H121 H122 CONECT O7 2 C12 C13 CONECT C13 4 O7 C14 H131 H132 CONECT C14 4 C13 O8 H141 H142 CONECT O8 2 C14 C15 CONECT C15 4 O8 C16 H151 H152 CONECT C16 4 C15 O52 H161 H162 CONECT O52 2 C16 H52 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H52 1 O52 END HET PE5 65 HETSYN PE5 2-(2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-E HETSYN 2 PE5 THOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, POLYETHYLENE GL HETSYN 3 PE5 YCOL PEG400 HETNAM PE5 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL FORMUL PE5 C18 H38 O9 RESIDUE PE6 50 CONECT C3 4 O2 C4 H31 H32 CONECT O2 2 C3 P1 CONECT P1 4 O2 OP1 OP2 OP3 CONECT OP1 1 P1 CONECT OP2 2 P1 HOP2 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT O20 2 C19 H20 CONECT C19 4 O20 C18 H191 H192 CONECT C18 4 C19 O17 H181 H182 CONECT O17 2 C18 C16 CONECT C16 4 O17 C15 H161 H162 CONECT C15 4 C16 O14 H151 H152 CONECT O14 2 C15 C13 CONECT C13 4 O14 C12 H131 H132 CONECT C12 4 O11 C13 H121 H122 CONECT OP3 2 P1 HOP3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HOP2 1 OP2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H20 1 O20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HOP3 1 OP3 END HET PE6 50 HETNAM PE6 PHOSPHORYL-HEXAETHYLENE GLYCOL FORMUL PE6 C12 H27 O10 P1 RESIDUE PE7 52 CONECT S1 2 C2 HS CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 HO2 CONECT HS 1 S1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO2 1 O22 END HET PE7 52 HETNAM PE7 1-DEOXY-1-THIO-HEPTAETHYLENE GLYCOL FORMUL PE7 C14 H30 O7 S1 RESIDUE PE8 59 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 H25 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 END HET PE8 59 HETNAM PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL FORMUL PE8 C16 H34 O9 RESIDUE PE9 18 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC CAF HAE1 HAE2 CONECT CAF 4 CAE CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET PE9 18 HETNAM PE9 PENTAN-1-OL FORMUL PE9 C5 H12 O1 RESIDUE PEA 21 CONECT C1' 3 C6' C2' C2 CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT C2 4 C1' C1 H21 H22 CONECT C1 4 C2 N H11 H12 CONECT N 4 C1 HN1 HN2 HN3 CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET PEA 21 HETNAM PEA 2-PHENYLETHYLAMINE FORMUL PEA C8 H12 N1 1+ RESIDUE PEB 83 CONECT CHC 4 C4C C1D HHC1 HHC2 CONECT NC 3 C1C C4C HNC CONECT C1C 3 NC C2C CHB CONECT C2C 3 C1C C3C CAC CONECT C3C 3 C2C C4C CMC CONECT C4C 3 CHC NC C3C CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CGC 3 CBC O1C O2C CONECT O1C 1 CGC CONECT O2C 2 CGC HOC2 CONECT ND 3 C1D C4D HND CONECT C1D 4 CHC ND C2D H1D1 CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D OD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D CBD HAD1 CONECT CBD 3 CAD HBD1 HBD2 CONECT OD 1 C4D CONECT NA 3 C1A C4A HNA CONECT C1A 3 NA C2A OA CONECT C2A 4 C1A C3A CMA H2A1 CONECT C3A 4 C2A C4A CAA H3A1 CONECT C4A 3 NA C3A CHA CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CBA 4 CAA HBA1 HBA2 HBA3 CONECT OA 1 C1A CONECT CHA 3 C4A C1B HHA1 CONECT CAA 4 C3A CBA HAA1 HAA2 CONECT NB 2 C1B C4B CONECT C1B 3 CHA NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B CHB CONECT CHB 3 C1C C4B HHB1 CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CGB HBB1 HBB2 CONECT CGB 3 CBB O1B O2B CONECT O1B 1 CGB CONECT O2B 2 CGB HOB2 CONECT HHC1 1 CHC CONECT HHC2 1 CHC CONECT HNC 1 NC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HOC2 1 O2C CONECT HND 1 ND CONECT H1D1 1 C1D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HNA 1 NA CONECT H2A1 1 C2A CONECT H3A1 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HHA1 1 CHA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HHB1 1 CHB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HOB2 1 O2B END HET PEB 83 HETNAM PEB PHYCOERYTHROBILIN FORMUL PEB C33 H40 N4 O6 RESIDUE PEC 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HXT 1 OXT END HET PEC 30 HETNAM PEC S,S-PENTYLTHIOCYSTEINE FORMUL PEC C8 H17 N1 O2 S2 RESIDUE PED 25 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'1 CONECT O4' 2 C4' HO'4 CONECT C3' 4 C2' C4' O3' H3' CONECT C1' 4 C2' H1'1 H1'2 H1'3 CONECT O3' 2 C3' H3T CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT HO'4 1 O4' CONECT H3' 1 C3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H3T 1 O3' END HET PED 25 HETSYN PED OPEN FORM OF 1'-2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE HETNAM PED PENTANE-3,4-DIOL-5-PHOSPHATE FORMUL PED C5 H13 O6 P1 RESIDUE PEE 134 CONECT C2 4 C1 C3 O2 H1 CONECT C1 4 C2 O3P H2 H3 CONECT N 4 C5 H4 H5 H6 CONECT C3 4 C2 O3 H7 H8 CONECT C4 4 C5 O4P H9 H10 CONECT C5 4 N C4 H11 H12 CONECT C10 3 C11 O4 O2 CONECT C11 4 C10 C12 H13 H14 CONECT C12 4 C11 C13 H15 H16 CONECT C13 4 C12 C14 H17 H18 CONECT C14 4 C13 C15 H19 H20 CONECT C15 4 C14 C16 H21 H22 CONECT C16 4 C15 C17 H23 H24 CONECT C17 4 C16 C18 H25 H26 CONECT C18 4 C17 C19 H27 H28 CONECT C19 4 C18 C20 H29 H30 CONECT C20 4 C19 C21 H31 H32 CONECT C21 4 C20 C22 H33 H34 CONECT C22 4 C21 C23 H35 H36 CONECT C23 4 C22 C24 H37 H38 CONECT C24 4 C23 C25 H39 H40 CONECT C25 4 C24 C26 H41 H42 CONECT C26 4 C25 C27 H43 H44 CONECT C27 4 C26 H45 H46 H47 CONECT C30 3 C31 O5 O3 CONECT C31 4 C30 C32 H48 H49 CONECT C32 4 C31 C33 H50 H51 CONECT C33 4 C32 C34 H52 H53 CONECT C34 4 C33 C35 H54 H55 CONECT C35 4 C34 C36 H56 H57 CONECT C36 4 C35 C37 H58 H59 CONECT C37 4 C36 C38 H60 H61 CONECT C38 4 C37 C39 H62 H63 CONECT C39 4 C38 C40 H64 H65 CONECT C40 4 C39 C41 H66 H67 CONECT C41 4 C40 C42 H68 H69 CONECT C42 4 C41 C43 H70 H71 CONECT C43 4 C42 C44 H72 H73 CONECT C44 4 C43 C45 H74 H75 CONECT C45 4 C44 C46 H76 H77 CONECT C46 4 C45 C47 H78 H79 CONECT C47 4 C46 H80 H81 H82 CONECT O4 1 C10 CONECT O5 1 C30 CONECT O2 2 C2 C10 CONECT O3 2 C3 C30 CONECT O1P 1 P CONECT O2P 2 P H83 CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H1 1 C2 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N CONECT H5 1 N CONECT H6 1 N CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C17 CONECT H26 1 C17 CONECT H27 1 C18 CONECT H28 1 C18 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H31 1 C20 CONECT H32 1 C20 CONECT H33 1 C21 CONECT H34 1 C21 CONECT H35 1 C22 CONECT H36 1 C22 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 C24 CONECT H40 1 C24 CONECT H41 1 C25 CONECT H42 1 C25 CONECT H43 1 C26 CONECT H44 1 C26 CONECT H45 1 C27 CONECT H46 1 C27 CONECT H47 1 C27 CONECT H48 1 C31 CONECT H49 1 C31 CONECT H50 1 C32 CONECT H51 1 C32 CONECT H52 1 C33 CONECT H53 1 C33 CONECT H54 1 C34 CONECT H55 1 C34 CONECT H56 1 C35 CONECT H57 1 C35 CONECT H58 1 C36 CONECT H59 1 C36 CONECT H60 1 C37 CONECT H61 1 C37 CONECT H62 1 C38 CONECT H63 1 C38 CONECT H64 1 C39 CONECT H65 1 C39 CONECT H66 1 C40 CONECT H67 1 C40 CONECT H68 1 C41 CONECT H69 1 C41 CONECT H70 1 C42 CONECT H71 1 C42 CONECT H72 1 C43 CONECT H73 1 C43 CONECT H74 1 C44 CONECT H75 1 C44 CONECT H76 1 C45 CONECT H77 1 C45 CONECT H78 1 C46 CONECT H79 1 C46 CONECT H80 1 C47 CONECT H81 1 C47 CONECT H82 1 C47 CONECT H83 1 O2P END HET PEE 134 HETSYN PEE DOPE HETNAM PEE 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine FORMUL PEE C41 H83 N1 O8 P1 1+ RESIDUE PEF 121 CONECT C2 4 C1 C3 O2 H21 CONECT C1 4 C2 O3P H11 H12 CONECT N 3 C5 HN1 HN2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 N C4 H51 H52 CONECT C10 3 C11 O4 O2 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 C13 H122 H121 CONECT C13 4 C12 C14 H132 H131 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 H182 H181 CONECT C19 4 C18 C20 H192 H191 CONECT C20 4 C19 C21 H202 H201 CONECT C21 4 C20 C22 H212 H211 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 H232 H231 CONECT C24 4 C23 C25 H242 H241 CONECT C25 4 C24 H252 H251 H253 CONECT C30 3 C31 O5 O3 CONECT C31 4 C30 C32 H312 H311 CONECT C32 4 C31 C33 H322 H321 CONECT C33 4 C32 C34 H332 H331 CONECT C34 4 C33 C35 H342 H341 CONECT C35 4 C34 C36 H352 H351 CONECT C36 4 C35 C37 H362 H361 CONECT C37 4 C36 C38 H372 H371 CONECT C38 4 C37 C39 H382 H381 CONECT C39 4 C38 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H412 H411 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 C45 H442 H441 CONECT C45 4 C44 H452 H451 H453 CONECT O4 1 C10 CONECT O5 1 C30 CONECT O2 2 C2 C10 CONECT O3 2 C3 C30 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H21 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H253 1 C25 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H342 1 C34 CONECT H341 1 C34 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H412 1 C41 CONECT H411 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H453 1 C45 CONECT HOP2 1 O2P END HET PEF 121 HETSYN PEF 3-[AMINOETHYLPHOSPHORYL]-[1,2-DI-PALMITOYL]-SN-GLYCEROL HETNAM PEF DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE FORMUL PEF C37 H74 N1 O8 P1 RESIDUE PEG 17 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O4 H41 H42 CONECT O4 2 C4 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 END HET PEG 17 HETNAM PEG DI(HYDROXYETHYL)ETHER FORMUL PEG C4 H10 O3 RESIDUE PEH 133 CONECT P 4 O11 O12 O13 O14 CONECT N 3 C12 HN1 HN2 CONECT O11 2 P C1 CONECT O12 2 P C11 CONECT O13 2 P HPO CONECT O14 1 P CONECT C11 4 O12 C12 H111 H112 CONECT C12 4 N C11 H121 H122 CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C3A H391 H392 CONECT C3A 4 C39 C3B H3A1 H3A2 CONECT C3B 4 C3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 4 C3E C3G H3F1 H3F2 CONECT C3G 4 C3F C3H H3G1 H3G2 CONECT C3H 4 C3G C3I H3H1 H3H2 CONECT C3I 4 C3H H3I1 H3I2 H3I3 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C2A H291 H292 CONECT C2A 4 C29 C2B H2A1 H2A2 CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G C2I H2H1 H2H2 CONECT C2I 4 C2H H2I1 H2I2 H2I3 CONECT HN1 1 N CONECT HN2 1 N CONECT HPO 1 O13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H3H1 1 C3H CONECT H3H2 1 C3H CONECT H3I1 1 C3I CONECT H3I2 1 C3I CONECT H3I3 1 C3I CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2I1 1 C2I CONECT H2I2 1 C2I CONECT H2I3 1 C2I END HET PEH 133 HETNAM PEH DI-STEAROYL-3-SN-PHOSPHATIDYLETHANOLAMINE FORMUL PEH C41 H82 N1 O8 P1 RESIDUE PEI 17 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O1 O2 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO1 1 O1 END HET PEI 17 HETSYN PEI N-VALERIC ACID HETNAM PEI PENTANOIC ACID FORMUL PEI C5 H10 O2 RESIDUE PEJ 5 CONECT I 4 O1 O2 O3 O4 CONECT O1 1 I CONECT O2 1 I CONECT O3 1 I CONECT O4 1 I END HET PEJ 5 HETNAM PEJ PERIODATE FORMUL PEJ I1 O4 1- RESIDUE PEK 131 CONECT P 4 O11 O12 O13 O14 CONECT N 3 C05 HN1 HN2 CONECT C01 4 C02 O03 H011 H012 CONECT C02 4 C01 C03 O01 H02 CONECT C03 4 C02 O11 H031 H032 CONECT C04 4 C05 O12 H041 H042 CONECT C05 4 N C04 H051 H052 CONECT O01 2 C02 C1 CONECT O02 1 C1 CONECT O03 2 C01 C21 CONECT O04 1 C21 CONECT O11 2 P C03 CONECT O12 2 P C04 CONECT O13 2 P H13 CONECT O14 1 P CONECT C1 3 O01 O02 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C21 3 O03 O04 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 H381 H382 H383 CONECT HN1 1 N CONECT HN2 1 N CONECT H011 1 C01 CONECT H012 1 C01 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H13 1 O13 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET PEK 131 HETSYN PEK PHOSPHATIDYLETHANOLAMINE, 2-ARACHIDONOYL-1-STEAROYL-SN- HETSYN 2 PEK GLYCEROL-3-PHOSPHOETHANOLAMINE HETNAM PEK (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(ST HETNAM 2 PEK EAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14- HETNAM 3 PEK TETRAENOATE FORMUL PEK C43 H78 N1 O8 P1 RESIDUE PEL 19 CONECT C1' 3 C2' C6' CA CONECT C2' 3 C1' C3' H2 CONECT C3' 3 C2' C4' H3 CONECT C4' 3 C3' C5' H4 CONECT C5' 3 C4' C6' H5 CONECT C6' 3 C1' C5' H6 CONECT CA 4 C1' C HA1 HA2 CONECT C 4 CA OXT H11 H12 CONECT OXT 2 C HXT CONECT H2 1 C2' CONECT H3 1 C3' CONECT H4 1 C4' CONECT H5 1 C5' CONECT H6 1 C6' CONECT HA1 1 CA CONECT HA2 1 CA CONECT H11 1 C CONECT H12 1 C CONECT HXT 1 OXT END HET PEL 19 HETNAM PEL 2-PHENYL-ETHANOL FORMUL PEL C8 H10 O1 RESIDUE PEM 45 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 CL CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 HC6 CONECT CL 1 C4 CONECT C7 3 C1 O1 N1 CONECT O1 1 C7 CONECT N1 3 C7 C8 HN1 CONECT C8 4 N1 C9 HC81 HC82 CONECT C9 4 C8 C13 HC91 HC92 CONECT C10 3 C11 C15 O2 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C9 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O2 2 C10 C16 CONECT C16 4 O2 C17 C18 C19 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 3 C16 O3 O4 CONECT O3 2 C19 HO3 CONECT O4 1 C19 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT HC6 1 C6 CONECT HN1 1 N1 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO3 1 O3 END HET PEM 45 HETNAM PEM 2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIO HETNAM 2 PEM NIC ACID FORMUL PEM C19 H20 Cl1 N1 O4 RESIDUE PEO 4 CONECT O1 2 O2 HO1 CONECT O2 2 O1 HO2 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET PEO 4 HETNAM PEO HYDROGEN PEROXIDE FORMUL PEO H2 O2 RESIDUE PEP 15 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 HO2 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 H31 H32 CONECT O2 2 C2 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO2 1 O2' CONECT H31 1 C3 CONECT H32 1 C3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PEP 15 HETNAM PEP PHOSPHOENOLPYRUVATE FORMUL PEP C3 H5 O6 P1 RESIDUE PEQ 17 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 HO2 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 H31 H32 H33 CONECT O2 2 C2 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HO2 1 O2' CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PEQ 17 HETNAM PEQ L-PHOSPHOLACTATE FORMUL PEQ C3 H7 O6 P1 RESIDUE PER 2 CONECT O1 1 O2 CONECT O2 1 O1 END HET PER 2 HETNAM PER PEROXIDE ION FORMUL PER O2 2- RESIDUE PET 47 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N1 N2 CONECT CA 4 CB O1 HA1 HA2 CONECT CB 4 CA O2 HB1 HB2 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C4' N1' N2' CONECT CA' 4 CB' O1' HA'1 HA'2 CONECT CB' 4 CA' O2 HB'1 HB'2 CONECT N1 2 C7 HN1 CONECT N2 3 C7 HN21 HN22 CONECT N1' 2 C7' HN1' CONECT N2' 3 C7' HN'1 HN'2 CONECT O1 2 C1 CA CONECT O1' 2 C1' CA' CONECT O2 2 CB CB' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1' 1 N1' CONECT HN'1 1 N2' CONECT HN'2 1 N2' END HET PET 47 HETNAM PET 1,5-DI(4-AMIDINOPHENOXY)-3-OXA-PENTANE FORMUL PET C18 H22 N4 O3 RESIDUE PEU 195 CONECT CAA 4 OAB HAA1 HAA2 HAA3 CONECT OAB 2 CAA CAC CONECT CAC 4 OAB CAD HAC1 HAC2 CONECT CAD 4 CAC OAE HAD1 HAD2 CONECT OAE 2 CAD CAF CONECT CAF 4 OAE CAG HAF1 HAF2 CONECT CAG 4 CAF OAH HAG1 HAG2 CONECT OAH 2 CAG CAI CONECT CAI 4 OAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI OAK HAJ1 HAJ2 CONECT OAK 2 CAJ CAL CONECT CAL 4 OAK CAM HAL1 HAL2 CONECT CAM 4 CAL OAN HAM1 HAM2 CONECT OAN 2 CAM CAO CONECT CAO 4 OAN CAP HAO1 HAO2 CONECT CAP 4 CAO OAQ HAP1 HAP2 CONECT OAQ 2 CAP CAR CONECT CAR 4 OAQ CAS HAR1 HAR2 CONECT CAS 4 CAR OAT HAS1 HAS2 CONECT OAT 2 CAS CAU CONECT CAU 4 OAT CAV HAU1 HAU2 CONECT CAV 4 CAU OAW HAV1 HAV2 CONECT OAW 2 CAV CAX CONECT CAX 4 OAW CAY HAX1 HAX2 CONECT CAY 4 CAX OAZ HAY1 HAY2 CONECT OAZ 2 CAY CBA CONECT CBA 4 OAZ CBB HBA1 HBA2 CONECT CBB 4 CBA OBC HBB1 HBB2 CONECT OBC 2 CBB CCG CONECT CCG 4 OBC CCF HCG1 HCG2 CONECT CCF 4 CCG OCE HCF1 HCF2 CONECT OCE 2 CCF CCD CONECT CCD 4 OCE CCC HCD1 HCD2 CONECT CCC 4 CCD OCB HCC1 HCC2 CONECT OCB 2 CCC CCA CONECT CCA 4 OCB CBZ HCA1 HCA2 CONECT CBZ 4 CCA OBY HBZ1 HBZ2 CONECT OBY 2 CBZ CBX CONECT CBX 4 OBY CBW HBX1 HBX2 CONECT CBW 4 CBX OBV HBW1 HBW2 CONECT OBV 2 CBW CBU CONECT CBU 4 OBV CBT HBU1 HBU2 CONECT CBT 4 CBU OBS HBT1 HBT2 CONECT OBS 2 CBT CBR CONECT CBR 4 OBS CBQ HBR1 HBR2 CONECT CBQ 4 CBR OBP HBQ1 HBQ2 CONECT OBP 2 CBQ CBO CONECT CBO 4 OBP CBN HBO1 HBO2 CONECT CBN 4 CBO OBM HBN1 HBN2 CONECT OBM 2 CBN CBL CONECT CBL 4 OBM CBK HBL1 HBL2 CONECT CBK 4 CBL OBJ HBK1 HBK2 CONECT OBJ 2 CBK CBI CONECT CBI 4 OBJ CBH HBI1 HBI2 CONECT CBH 4 CBI OBG HBH1 HBH2 CONECT OBG 2 CBH CBF CONECT CBF 4 OBG CBE HBF1 HBF2 CONECT CBE 4 CBF OBD HBE1 HBE2 CONECT OBD 2 CBE CCH CONECT CCH 4 OBD CCI HCH1 HCH2 CONECT CCI 4 CCH OCJ HCI1 HCI2 CONECT OCJ 2 CCI CCK CONECT CCK 4 OCJ CCL HCK1 HCK2 CONECT CCL 4 CCK OCM HCL1 HCL2 CONECT OCM 2 CCL CCN CONECT CCN 4 OCM CCO HCN1 HCN2 CONECT CCO 4 CCN OCP HCO1 HCO2 CONECT OCP 2 CCO CCQ CONECT CCQ 4 OCP CCR HCQ1 HCQ2 CONECT CCR 4 CCQ OCS HCR1 HCR2 CONECT OCS 2 CCR CCT CONECT CCT 4 OCS CCU HCT1 HCT2 CONECT CCU 4 CCT OCV HCU1 HCU2 CONECT OCV 2 CCU CCW CONECT CCW 4 OCV CCX HCW1 HCW2 CONECT CCX 4 CCW OCY HCX1 HCX2 CONECT OCY 2 CCX CCZ CONECT CCZ 4 OCY CDA HCZ1 HCZ2 CONECT CDA 4 CCZ ODB HDA1 HDA2 CONECT ODB 2 CDA CDC CONECT CDC 4 ODB CDD HDC1 HDC2 CONECT CDD 4 CDC ODE HDD1 HDD2 CONECT ODE 2 CDD HDE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HCG1 1 CCG CONECT HCG2 1 CCG CONECT HCF1 1 CCF CONECT HCF2 1 CCF CONECT HCD1 1 CCD CONECT HCD2 1 CCD CONECT HCC1 1 CCC CONECT HCC2 1 CCC CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBQ1 1 CBQ CONECT HBQ2 1 CBQ CONECT HBO1 1 CBO CONECT HBO2 1 CBO CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HCH1 1 CCH CONECT HCH2 1 CCH CONECT HCI1 1 CCI CONECT HCI2 1 CCI CONECT HCK1 1 CCK CONECT HCK2 1 CCK CONECT HCL1 1 CCL CONECT HCL2 1 CCL CONECT HCN1 1 CCN CONECT HCN2 1 CCN CONECT HCO1 1 CCO CONECT HCO2 1 CCO CONECT HCQ1 1 CCQ CONECT HCQ2 1 CCQ CONECT HCR1 1 CCR CONECT HCR2 1 CCR CONECT HCT1 1 CCT CONECT HCT2 1 CCT CONECT HCU1 1 CCU CONECT HCU2 1 CCU CONECT HCW1 1 CCW CONECT HCW2 1 CCW CONECT HCX1 1 CCX CONECT HCX2 1 CCX CONECT HCZ1 1 CCZ CONECT HCZ2 1 CCZ CONECT HDA1 1 CDA CONECT HDA2 1 CDA CONECT HDC1 1 CDC CONECT HDC2 1 CDC CONECT HDD1 1 CDD CONECT HDD2 1 CDD CONECT HDE 1 ODE END HET PEU 195 HETSYN PEU PEG 8000 HETNAM PEU 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,5 HETNAM 2 PEU 9,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL FORMUL PEU C55 H112 O28 RESIDUE PEV 127 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 HN61 HN62 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PEV 127 HETSYN PEV PHOSPHATIDYLETHANOLAMINE; 1-PALMITOYL-2-OLEOYL-SN-GLYCE HETSYN 2 PEV RO-3-PHOSPHOETHANOLAMINE HETNAM PEV (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PA HETNAM 2 PEV LMITOYLOXY)METHYL]ETHYL STEARATE FORMUL PEV C39 H78 N1 O8 P1 RESIDUE PEW 127 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 BR2 C39 H40 CONECT BR2 1 C40 CONECT C39 4 C40 BR1 C38 H39 CONECT BR1 1 C39 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 HN61 HN62 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PEW 127 HETSYN PEW DIBROMINATED PHOSPHATIDYLETHANOLAMINE; 1-PALMITOYL-2-ST HETSYN 2 PEW EAROYL(9,10-DIBROMO)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE HETNAM PEW (1R)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PA HETNAM 2 PEW LMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-DIBROMOOCTADECANO HETNAM 3 PEW ATE FORMUL PEW C39 H76 Br2 N1 O8 P1 RESIDUE PEX 84 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O8 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 C3 O6 H3 CONECT C3 4 C2 O4 H4 H5 CONECT O4 2 C3 C4 CONECT C4 3 O4 O5 C5 CONECT O5 1 C4 CONECT C5 4 C4 C6 H6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 H12 H13 CONECT C9 4 C8 C10 H14 H15 CONECT C10 4 C9 C11 H16 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C12 4 C11 C13 H20 H21 CONECT C13 4 C12 H22 H23 H24 CONECT O6 2 C2 C14 CONECT C14 3 O6 O7 C15 CONECT O7 1 C14 CONECT C15 4 C14 C16 H25 H26 CONECT C16 4 C15 C17 H27 H28 CONECT C17 4 C16 C18 H29 H30 CONECT C18 4 C17 C19 H31 H32 CONECT C19 4 C18 C20 H33 H34 CONECT C20 4 C19 C21 H35 H36 CONECT C21 4 C20 C22 H37 H38 CONECT C22 4 C21 C23 H39 H40 CONECT C23 4 C22 H41 H42 H43 CONECT O8 2 P1 C24 CONECT C24 4 O8 C25 H44 H45 CONECT C25 4 C24 N1 H46 H47 CONECT N1 3 C25 H48 H49 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C16 CONECT H29 1 C17 CONECT H30 1 C17 CONECT H31 1 C18 CONECT H32 1 C18 CONECT H33 1 C19 CONECT H34 1 C19 CONECT H35 1 C20 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C21 CONECT H39 1 C22 CONECT H40 1 C22 CONECT H41 1 C23 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 N1 CONECT H49 1 N1 END HET PEX 84 HETNAM PEX 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE FORMUL PEX C25 H49 N1 O8 P1 1- RESIDUE PEY 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 C14 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C7 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C8 C13 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET PEY 24 HETNAM PEY PHENANTHRENE FORMUL PEY C14 H10 RESIDUE PEZ 20 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2' C2 CONECT O2' 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET PEZ 20 HETNAM PEZ 2-(PHOSPHONOOXY)BUTANOIC ACID FORMUL PEZ C4 H9 O6 P1 RESIDUE PF 28 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N15 CONECT C4 3 C3 C11 H4 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 N16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 3 C12 C13 H9 CONECT N10 3 C11 C14 H10 CONECT C11 3 C4 N10 C13 CONECT C12 3 C8 C9 C14 CONECT C13 3 C1 C9 C11 CONECT C14 3 C5 N10 C12 CONECT N15 3 C3 H151 H152 CONECT N16 3 C6 H161 H162 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H161 1 N16 CONECT H162 1 N16 END HET PF 28 HETNAM PF PROFLAVINE FORMUL PF C13 H12 N3 1+ RESIDUE PF0 19 CONECT C1 3 C2 C6 H36 CONECT C2 3 C1 C3 H37 CONECT C3 3 C2 C4 H38 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 O2 CONECT C7 4 C5 H32 H33 H34 CONECT C8 3 C4 O1 O3 CONECT O1 2 C8 H31 CONECT O2 2 C6 H23 CONECT O3 1 C8 CONECT H36 1 C1 CONECT H37 1 C2 CONECT H38 1 C3 CONECT H32 1 C7 CONECT H33 1 C7 CONECT H34 1 C7 CONECT H31 1 O1 CONECT H23 1 O2 END HET PF0 19 HETNAM PF0 3-hydroxy-2-methylbenzoic acid FORMUL PF0 C8 H8 O3 RESIDUE PF1 29 CONECT OAD 2 CAG HOAD CONECT CAG 4 OAD CAH HAG1 HAG2 CONECT CAH 4 CAG NAO HAH1 HAH2 CONECT NAO 3 CAH CAE CAI CONECT CAE 3 NAO OAC HAE CONECT OAC 1 CAE CONECT CAI 4 NAO C5 HAI1 HAI2 CONECT C5 3 CAI C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 CAA N3 CONECT CAA 4 C2 HAA1 HAA2 HAA3 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAB CONECT NAB 3 C4 HAB1 HAB2 CONECT HOAD 1 OAD CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAE 1 CAE CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT H6 1 C6 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET PF1 29 HETNAM PF1 N-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-N-(2-HYDROXY HETNAM 2 PF1 ETHYL)FORMAMIDE FORMUL PF1 C9 H14 N4 O2 RESIDUE PF2 50 CONECT F26 1 C11 CONECT C11 4 F26 F25 C10 C12 CONECT F25 1 C11 CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 N8 H9 H9A CONECT C12 4 C11 N8 H12 H12A CONECT N8 3 C9 C12 C6 CONECT C6 3 N8 O7 C4 CONECT O7 1 C6 CONECT C4 4 C6 N3 C5 H4 CONECT N3 3 C4 C2 HN3 CONECT C2 4 N3 C1 H2 H2A CONECT C5 4 C4 C1 H5 H5A CONECT C1 4 C2 C5 N13 H1 CONECT N13 3 C1 C18 C14 CONECT C18 4 N13 C17 H18 H18A CONECT C17 4 C18 N16 H17 H17A CONECT N16 3 C17 C15 C19 CONECT C15 4 N16 C14 H15 H15A CONECT C14 4 N13 C15 H14 H14A CONECT C19 3 N16 N23 N20 CONECT N23 2 C19 C24 CONECT C24 3 N23 C22 H24 CONECT C22 3 C24 C21 H22 CONECT C21 3 C22 N20 H21 CONECT N20 2 C19 C21 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H4 1 C4 CONECT HN3 1 N3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1 1 C1 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H21 1 C21 END HET PF2 50 HETNAM PF2 2-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl] HETNAM 2 PF2 pyrrolidin-3-yl}piperazin-1-yl)pyrimidine FORMUL PF2 C17 H24 F2 N6 O1 RESIDUE PF3 51 CONECT S1 2 C1 C4 CONECT C1 3 S1 C2 C16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 3 S1 C3 H4 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C8 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N1 H13 CONECT N1 2 C13 C14 CONECT C14 3 N1 C15 H14 CONECT C15 3 C11 C14 H15 CONECT C16 3 C1 O1 N2 CONECT O1 1 C16 CONECT N2 3 C16 C17 HA CONECT C17 4 N2 C18 C20 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 O2 O3 CONECT O2 1 C19 CONECT O3 2 C19 H3 CONECT C20 3 C17 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HA 1 N2 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H3 1 O3 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET PF3 51 HETSYN PF3 PF-00356231; 3-PHENYL-3-({[4-(4-PYRIDIN-4-YLPHENYL)THIE HETSYN 2 PF3 N-2-YL]CARBONYL}AMINO)PROPANOIC ACID HETNAM PF3 (2R)-3-({[4-[(PYRIDIN-4-YL)PHENYL]-THIEN-2-YL}CARBOXAMI HETNAM 2 PF3 DO)(PHENYL)PROPANOIC ACID FORMUL PF3 C25 H20 N2 O3 S1 RESIDUE PF4 44 CONECT C7 3 C3 C12 H7 CONECT C9 3 N6 C14 N4 CONECT C13 3 C8 C17 H13 CONECT C20 3 C16 O24 C15 CONECT C8 3 C13 C3 H8 CONECT C18 3 C14 C22 H18 CONECT C16 3 C20 C11 H16 CONECT C26 4 O24 H26 H26A H26B CONECT O24 2 C20 C26 CONECT C15 3 C20 C10 H15 CONECT C10 3 C15 C5 H10 CONECT C11 3 C16 C5 H11 CONECT C5 3 C10 C11 C2 CONECT C2 3 C5 N6 C1 CONECT N6 3 C9 C2 HN6 CONECT C14 3 C9 C18 S19 CONECT S19 2 C14 C23 CONECT C23 3 S19 C22 H23 CONECT C22 3 C18 C23 H22 CONECT N4 2 C9 C1 CONECT C1 3 C2 N4 C3 CONECT C3 3 C7 C8 C1 CONECT C12 3 C7 C17 H12 CONECT C17 3 C13 C12 O21 CONECT O21 2 C17 C25 CONECT C25 4 O21 H25 H25A H25B CONECT H7 1 C7 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H15 1 C15 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H12 1 C12 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN6 1 N6 END HET PF4 44 HETNAM PF4 4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole FORMUL PF4 C21 H18 N2 O2 S1 RESIDUE PF5 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG FD1 CE1 CONECT FD1 1 CD1 CONECT CD2 3 CG FD2 CE2 CONECT FD2 1 CD2 CONECT CE1 3 CD1 FE1 CZ CONECT FE1 1 CE1 CONECT CE2 3 CD2 FE2 CZ CONECT FE2 1 CE2 CONECT CZ 3 CE1 CE2 FZ CONECT FZ 1 CZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET PF5 23 HETSYN PF5 FLUORINATED PHENYLALANINE HETNAM PF5 2,3,4,5,6-PENTAFLUORO-L-PHENYLALANINE FORMUL PF5 C9 H6 F5 N1 O2 RESIDUE PF6 50 CONECT C7 3 C11 C3 H7 CONECT C6 3 C2 N9 H6 CONECT C13 3 C16 C10 H13 CONECT C20 4 C21 O18 H20 H20A CONECT C21 3 C20 C23 N22 CONECT C8 3 C12 C3 H8 CONECT C16 3 C13 N19 H16 CONECT C26 3 C28 C25 C24 CONECT C29 3 C30 C27 H29 CONECT C30 3 C29 C28 H30 CONECT C28 3 C26 C30 H28 CONECT C25 3 C26 C23 H25 CONECT C23 3 C21 C25 H23 CONECT C24 3 C26 C27 N22 CONECT C27 3 C29 C24 H27 CONECT N22 2 C21 C24 CONECT O18 2 C20 C15 CONECT C15 3 O18 C12 C11 CONECT C12 3 C8 C15 H12 CONECT C11 3 C7 C15 H11 CONECT C3 3 C7 C8 C1 CONECT C1 3 C3 C2 N4 CONECT C2 3 C6 C1 C5 CONECT N9 3 C6 N4 HN9 CONECT N4 2 C1 N9 CONECT C5 4 C2 C10 H5 H5A CONECT C10 3 C13 C5 C14 CONECT N19 2 C16 C17 CONECT C17 3 N19 C14 H17 CONECT C14 3 C10 C17 H14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H8 1 C8 CONECT H16 1 C16 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H17 1 C17 CONECT H14 1 C14 CONECT HN9 1 N9 END HET PF6 50 HETNAM PF6 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}m HETNAM 2 PF6 ethyl)quinoline FORMUL PF6 C25 H20 N4 O1 RESIDUE PF7 38 CONECT O19 1 C18 CONECT C18 3 O19 N15 OXT CONECT N15 3 C18 C16 C14 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C12 H171 H172 CONECT C12 4 C17 C13 C11 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 N15 C13 H141 H142 CONECT C11 4 C12 C9 H111 H112 CONECT C9 3 C11 C10 C8 CONECT C10 3 C9 C3 H10 CONECT C3 3 C10 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 N7 CONECT N7 2 C2 C8 CONECT C8 3 C9 N7 H8 CONECT OXT 2 C18 HOT CONECT HOT 1 OXT CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 END HET PF7 38 HETNAM PF7 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid FORMUL PF7 C16 H18 N2 O2 RESIDUE PF8 47 CONECT C7 3 C12 C3 H7 CONECT C6 3 C2 N9 H6 CONECT C13 3 C8 C16 H13 CONECT C20 3 C19 N21 C22 CONECT C8 3 C13 C3 H8 CONECT C16 3 C13 O18 C12 CONECT C19 4 C20 O18 H19 H19A CONECT C26 3 C28 C23 H26 CONECT C29 3 C28 C27 H29 CONECT C28 3 C26 C29 H28 CONECT C23 3 C26 N21 C25 CONECT N21 2 C20 C23 CONECT C27 3 C29 C25 H27 CONECT C25 3 C23 C27 C24 CONECT C24 3 C25 C22 H24 CONECT C22 3 C20 C24 H22 CONECT O18 2 C16 C19 CONECT C12 3 C7 C16 H12 CONECT C3 3 C7 C8 C1 CONECT C1 3 C3 C2 N4 CONECT C2 3 C6 C1 C5 CONECT N9 3 C6 N4 HN9 CONECT N4 2 C1 N9 CONECT C5 3 C2 C11 C10 CONECT C11 3 C5 C15 H11 CONECT C15 3 C11 N17 H15 CONECT N17 2 C15 C14 CONECT C14 3 N17 C10 H14 CONECT C10 3 C5 C14 H10 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H10 1 C10 CONECT HN9 1 N9 END HET PF8 47 HETNAM PF8 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}qu HETNAM 2 PF8 inoline FORMUL PF8 C24 H18 N4 O1 RESIDUE PF9 50 CONECT C4 3 C8 C1 H4 CONECT C7 3 C11 C3 H7 CONECT C6 3 C2 C10 H6 CONECT C9 3 N12 C5 H9 CONECT C20 3 C18 C19 C22 CONECT C21 3 C18 C23 H21 CONECT C8 3 C4 C11 H8 CONECT C18 3 C20 C21 N16 CONECT C19 3 C20 C17 H19 CONECT C26 3 C27 C2 C25 CONECT C30 4 N28 H30 H30A H30B CONECT N28 3 C30 C27 N29 CONECT C27 3 C26 N28 H27 CONECT C2 3 C6 C26 C5 CONECT C10 3 C6 N12 H10 CONECT N12 2 C9 C10 CONECT C5 3 C9 C2 H5 CONECT N29 2 N28 C25 CONECT C25 3 C26 N29 C1 CONECT C1 3 C4 C25 C3 CONECT C11 3 C7 C8 O13 CONECT C3 3 C7 C1 H3 CONECT O13 2 C11 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 3 C14 C17 N16 CONECT C17 3 C19 C15 H17 CONECT C22 3 C20 C24 H22 CONECT C24 3 C22 C23 H24 CONECT C23 3 C21 C24 H23 CONECT N16 2 C18 C15 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H21 1 C21 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H27 1 C27 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H23 1 C23 END HET PF9 50 HETNAM PF9 2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy] HETNAM 2 PF9 methyl}quinoline FORMUL PF9 C25 H20 N4 O1 RESIDUE PFA 48 CONECT O9 1 C14 CONECT C14 3 O9 N6 N5 CONECT N6 3 C14 C10 HN6 CONECT C10 3 N6 O8 C17 CONECT O8 1 C10 CONECT N5 3 C14 N3 C4 CONECT N3 2 N5 C17 CONECT C17 3 C10 N3 H17C CONECT C4 3 N5 C5 C3 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 HC71 HC72 HC73 CONECT C3 3 C4 C2 HC3 CONECT C2 3 C3 C19 C1 CONECT C19 4 C2 H191 H192 H193 CONECT C1 3 C6 C2 O20 CONECT O20 2 C1 C21 CONECT C21 3 O20 C31 C22 CONECT C31 3 C21 C29 H31C CONECT C22 3 C21 C24 H22C CONECT C24 3 C22 C25 C26 CONECT C25 4 C24 C8 C9 H25C CONECT C8 4 C25 HC81 HC82 HC83 CONECT C9 4 C25 HC91 HC92 HC93 CONECT C26 3 C24 C29 O27 CONECT C29 3 C31 C26 H29C CONECT O27 2 C26 H27O CONECT HN6 1 N6 CONECT H17C 1 C17 CONECT HC5 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC3 1 C3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H31C 1 C31 CONECT H22C 1 C22 CONECT H25C 1 C25 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT H29C 1 C29 CONECT H27O 1 O27 END HET PFA 48 HETSYN PFA 2-[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENY HETSYN 2 PFA L]-2H-[1,2,4]TRIAZINE-3,5-DIONE HETNAM PFA [4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL] HETNAM 2 PFA -6-AZAURACIL FORMUL PFA C20 H21 N3 O4 RESIDUE PFB 16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 F2 CONECT C3 3 C2 C4 F3 CONECT C4 3 C3 C5 F4 CONECT C5 3 C4 C6 F5 CONECT C6 3 C1 C5 F6 CONECT C7 4 C1 O1 H71 H72 CONECT F2 1 C2 CONECT F3 1 C3 CONECT F4 1 C4 CONECT F5 1 C5 CONECT F6 1 C6 CONECT O1 2 C7 HO1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 END HET PFB 16 HETNAM PFB 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL FORMUL PFB C7 H3 F5 O1 RESIDUE PFC 104 CONECT C1 3 C10 N7 O1 CONECT C2 3 C11 N9 O2 CONECT C3 3 N5 O3 C36 CONECT C4 3 C13 N1 O4 CONECT C5 3 C14 N2 O5 CONECT C6 3 N6 O6 C35 CONECT C7 3 C16 N3 O7 CONECT C8 3 C17 N4 O17 CONECT C9 3 N8 O8 C37 CONECT C10 4 C1 C18 N1 H10 CONECT C11 4 C2 N2 C38 H11 CONECT C13 4 C4 C21 N3 H13 CONECT C14 4 C5 N7 H142 H141 CONECT C16 4 C7 C24 N4 H16 CONECT C17 4 C8 N9 H172 H171 CONECT C18 4 C10 C25 H182 H181 CONECT C21 4 C13 C27 H212 H211 CONECT C24 4 C16 C29 H242 H241 CONECT C25 4 C18 C30 H252 H251 CONECT C27 4 C21 C32 H272 H271 CONECT C29 4 C24 C34 H292 H291 CONECT C30 4 C25 N5 H302 H301 CONECT C32 4 C27 N6 H322 H321 CONECT C34 4 C29 N8 H342 H341 CONECT N1 3 C4 C10 H1 CONECT N2 3 C5 C11 H2 CONECT N3 3 C7 C13 H3 CONECT N4 3 C8 C16 H4 CONECT N5 3 C3 C30 O10 CONECT N6 3 C6 C32 O11 CONECT N7 3 C1 C14 H7 CONECT N8 3 C9 C34 O14 CONECT N9 3 C2 C17 H9 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 2 C3 FE CONECT O4 1 C4 CONECT O5 1 C5 CONECT O6 2 C6 FE CONECT O7 1 C7 CONECT O8 2 C9 FE CONECT O10 2 FE N5 CONECT O11 2 FE N6 CONECT O14 2 FE N8 CONECT O17 1 C8 CONECT C35 4 C6 H353 H352 H351 CONECT C36 4 C3 H363 H362 H361 CONECT C37 4 C9 H373 H372 H371 CONECT C38 4 C11 C39 H382 H381 CONECT C39 3 C38 C40 C41 CONECT C40 3 C39 C42 H40 CONECT C41 3 C39 C43 H41 CONECT C42 3 C40 C44 H42 CONECT C43 3 C41 C44 H43 CONECT C44 3 C42 C43 H44 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H16 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H342 1 C34 CONECT H341 1 C34 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 N3 CONECT H4 1 N4 CONECT H7 1 N7 CONECT H9 1 N9 CONECT H353 1 C35 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H363 1 C36 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H373 1 C37 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 END HET PFC 104 HETNAM PFC PHENYLFERRICROCIN-IRON FORMUL PFC C34 H48 Fe1 N9 O12 RESIDUE PFD 48 CONECT F29 1 C28 CONECT C28 3 F29 C26 C27 CONECT C26 3 C28 C24 H26 CONECT C24 3 C26 C23 H24 CONECT C27 3 C28 C25 H27 CONECT C25 3 C27 C23 H25 CONECT C23 3 C24 C25 O22 CONECT O22 2 C23 C20 CONECT C20 3 O22 C16 C17 CONECT C16 3 C20 C12 H16 CONECT C12 3 C16 C6 H12 CONECT C17 3 C20 C13 H17 CONECT C13 3 C17 C6 H13 CONECT C6 3 C12 C13 O2 CONECT O2 2 C6 C1 CONECT C1 4 O2 C5 C4 C3 CONECT C5 4 C1 C11 H51 H52 CONECT C11 4 C5 O15 H111 H112 CONECT O15 2 C11 C19 CONECT C19 4 O15 C21 H191 H192 CONECT C21 4 C19 H211 H212 H213 CONECT C4 3 C1 O10 N9 CONECT O10 1 C4 CONECT N9 3 C4 C14 HN9 CONECT C14 3 N9 O18 N7 CONECT O18 1 C14 CONECT N7 3 C14 C3 HN7 CONECT C3 3 C1 N7 O8 CONECT O8 1 C3 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN9 1 N9 CONECT HN7 1 N7 END HET PFD 48 HETNAM PFD 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMID HETNAM 2 PFD INE-2,4,6(1H,3H,5H)-TRIONE FORMUL PFD C20 H19 F1 N2 O6 RESIDUE PFE 52 CONECT O51 2 C47 H51 CONECT C47 4 O51 C48 H471 H472 CONECT C48 3 C47 S45 N44 CONECT S45 2 C48 C43 CONECT C43 3 S45 C40 H431 CONECT N44 2 C48 C40 CONECT C40 3 C43 N44 C36 CONECT C36 3 C40 C35 C33 CONECT C35 3 C36 C32 H351 CONECT C33 3 C36 C37 H331 CONECT C37 3 C33 C34 H371 CONECT C34 3 C37 C32 H341 CONECT C32 3 C35 C34 N3 CONECT N3 3 C32 C4 H31 CONECT C4 3 N3 N2 C6 CONECT N2 2 C4 C7 CONECT C7 3 N2 N5 H71 CONECT C6 3 C4 C9 C8 CONECT C9 3 C6 C13 H91 CONECT C13 3 C9 O15 C16 CONECT O15 2 C13 C20 CONECT C20 4 O15 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C8 3 C6 N5 C18 CONECT N5 2 C7 C8 CONECT C18 3 C8 C16 H181 CONECT C16 3 C13 C18 O17 CONECT O17 2 C16 C19 CONECT C19 4 O17 C26 H191 H192 CONECT C26 4 C19 H261 H262 H263 CONECT H51 1 O51 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H431 1 C43 CONECT H351 1 C35 CONECT H331 1 C33 CONECT H371 1 C37 CONECT H341 1 C34 CONECT H31 1 N3 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PFE 52 HETNAM PFE {4-[3-(6,7-DIETHOXY-QUINAZOLIN-4-YLAMINO)-PHENYL]-THIAZ HETNAM 2 PFE OL-2-YL}-METHANOL FORMUL PFE C22 H22 N4 O3 S1 RESIDUE PFF 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 F CONECT F 1 CZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET PFF 23 HETNAM PFF 4-FLUORO-L-PHENYLALANINE FORMUL PFF C9 H10 F1 N1 O2 RESIDUE PFG 106 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 N1 C4A C8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 CP1 C14 CONECT CP1 4 N10 CP2 HP11 HP12 CONECT CP2 2 CP1 CP3 CONECT CP3 2 CP2 HP3 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O NP1 CONECT O 1 C CONECT NP1 3 C CA1 HNP1 CONECT CA1 4 NP1 CB1 CT1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 NP2 CONECT OE1 1 CD1 CONECT CT1 3 CA1 O11 O21 CONECT O11 1 CT1 CONECT O21 2 CT1 HO21 CONECT NP2 3 CD1 CA2 HNP2 CONECT CA2 4 NP2 CB2 CT2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD2 HG21 HG22 CONECT CD2 3 CG2 OE2 NP3 CONECT OE2 1 CD2 CONECT CT2 3 CA2 O12 O22 CONECT O12 1 CT2 CONECT O22 2 CT2 HO22 CONECT NP3 3 CD2 CA3 HNP3 CONECT CA3 4 NP3 CB3 CT3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 CD3 HG31 HG32 CONECT CD3 3 CG3 OE3 NP4 CONECT OE3 1 CD3 CONECT CT3 3 CA3 O13 O23 CONECT O13 1 CT3 CONECT O23 2 CT3 HO23 CONECT NP4 3 CD3 CA4 HNP4 CONECT CA4 4 NP4 CB4 CT4 HA4 CONECT CB4 4 CA4 CG4 HB41 HB42 CONECT CG4 4 CB4 CD4 HG41 HG42 CONECT CD4 3 CG4 OE4 OE CONECT OE4 1 CD4 CONECT OE 2 CD4 HOE CONECT CT4 3 CA4 O14 O24 CONECT O14 1 CT4 CONECT O24 2 CT4 HO24 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HP3 1 CP3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HNP1 1 NP1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HO21 1 O21 CONECT HNP2 1 NP2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HO22 1 O22 CONECT HNP3 1 NP3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HO23 1 O23 CONECT HNP4 1 NP4 CONECT HA4 1 CA4 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HG41 1 CG4 CONECT HG42 1 CG4 CONECT HOE 1 OE CONECT HO24 1 O24 END HET PFG 106 HETNAM PFG 10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLUTAMIC ACID FORMUL PFG C39 H44 N8 O15 RESIDUE PFH 53 CONECT C4 3 C1 C5 H4 CONECT C7 3 C6 N8 N15 CONECT C6 3 C7 C3 C5 CONECT C9 3 N10 N8 H9 CONECT C21 3 O20 C22 C24 CONECT C18 4 C19 C17 H181 H182 CONECT C16 4 N15 C17 H161 H162 CONECT C19 4 C18 N15 H191 H192 CONECT C26 3 C23 C27 C25 CONECT C14 4 O13 H141 H142 H143 CONECT O13 2 C14 C2 CONECT C2 3 O13 C1 C3 CONECT C1 3 C4 C2 O11 CONECT O11 2 C1 C12 CONECT C12 4 O11 H121 H122 H123 CONECT C3 3 C6 C2 H3 CONECT C5 3 C4 C6 N10 CONECT N10 2 C9 C5 CONECT N8 2 C7 C9 CONECT N15 3 C7 C16 C19 CONECT C17 4 C18 C16 O20 H17 CONECT O20 2 C21 C17 CONECT C22 3 C21 C23 H22 CONECT C23 3 C26 C22 H23 CONECT C27 3 C26 C28 H27 CONECT C25 3 C26 C24 C30 CONECT C24 3 C21 C25 H24 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C27 C29 H28 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H3 1 C3 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 END HET PFH 53 HETNAM PFH 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL] HETNAM 2 PFH QUINAZOLINE FORMUL PFH C24 H23 N3 O3 RESIDUE PFI 53 CONECT F26 1 C23 CONECT C23 3 F26 C22 C18 CONECT C22 3 C23 O24 C21 CONECT O24 2 C22 C25 CONECT C25 4 O24 C2 C1 H25 CONECT C2 4 C25 H21A H22 H23 CONECT C1 4 C25 H11 H12 H13 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 C12 CONECT C18 3 C23 C19 H18 CONECT C12 4 C19 C11 H121 H122 CONECT C11 4 C12 C5 H111 H112 CONECT C5 4 C11 C6 C17 O4 CONECT C6 4 C5 C7 H61 H62 CONECT C17 4 C5 C13 C16 H17 CONECT C13 4 C17 C14 H131 H132 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C13 C15 H141 H142 CONECT O4 2 C5 C3 CONECT C3 3 O4 O10 C8 CONECT O10 1 C3 CONECT C8 3 C3 C7 H8 CONECT C7 3 C6 C8 O9 CONECT O9 2 C7 HO9 CONECT H25 1 C25 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H17 1 C17 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H8 1 C8 CONECT HO9 1 O9 END HET PFI 53 HETNAM PFI (6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ET HETNAM 2 PFI HYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE FORMUL PFI C21 H27 F1 O4 RESIDUE PFJ 51 CONECT C4 3 C5 C1 H4 CONECT C7 3 C6 N8 N15 CONECT C6 3 C7 C3 C5 CONECT C9 3 N8 N10 H9 CONECT C21 3 O20 N24 C22 CONECT C18 4 C19 C17 H181 H182 CONECT C16 4 N15 C17 H161 H162 CONECT C19 4 C18 N15 H191 H192 CONECT C26 3 C25 C27 N23 CONECT C14 4 O13 H141 H142 H143 CONECT O13 2 C14 C2 CONECT C2 3 O13 C3 C1 CONECT C3 3 C6 C2 H3 CONECT N8 2 C7 C9 CONECT N10 2 C9 C5 CONECT C5 3 C4 C6 N10 CONECT C1 3 C4 C2 O11 CONECT O11 2 C1 C12 CONECT C12 4 O11 H121 H122 H123 CONECT N15 3 C7 C16 C19 CONECT C17 4 C18 C16 O20 H17 CONECT O20 2 C21 C17 CONECT N24 2 C21 C25 CONECT C25 3 C26 N24 C30 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT N23 2 C26 C22 CONECT C22 3 C21 N23 H22 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H3 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H17 1 C17 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H22 1 C22 END HET PFJ 51 HETNAM PFJ 6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN- HETNAM 2 PFJ 1-YL]QUINAZOLINE FORMUL PFJ C22 H21 N5 O3 RESIDUE PFK 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT N7 2 C4 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 C8 C12 H11 H11A CONECT C12 4 C11 O13 H12 H12A CONECT O13 2 C12 C14 CONECT C14 3 O13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N22 CONECT C17 3 C16 C18 C25 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 O20 CONECT O20 2 C19 C21 CONECT C21 4 O20 H21 H21A H21B CONECT N22 2 C16 C23 CONECT C23 3 N22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 C17 N24 H25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 END HET PFK 42 HETNAM PFK 6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline FORMUL PFK C20 H17 N3 O2 RESIDUE PFL 31 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 C7 CONECT C6 3 C1 C5 C10 CONECT C3 3 C2 C4 HC3 CONECT C7 4 C2 C8 C9 HC7 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C6 C4 HC5 CONECT C10 4 C6 C11 C12 H10 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT HO1 1 O1 CONECT HC3 1 C3 CONECT HC7 1 C7 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT H10 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET PFL 31 HETSYN PFL 2,6-DIISOPROPYLPHENOL; PROPOFOL HETNAM PFL 2,6-BIS(1-METHYLETHYL)PHENOL FORMUL PFL C12 H18 O1 RESIDUE PFM 44 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA OA OB CONECT OA 1 C CONECT OB 2 C HOB CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD HG CONECT CD 3 CG OE C4B CONECT OE 2 CD HOE CONECT C4B 3 CD C4A H4B CONECT C4A 3 C4B C4 H4A CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 C5A P CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HOB 1 OB CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HOE 1 OE CONECT H4B 1 C4B CONECT H4A 1 C4A CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET PFM 44 HETSYN PFM PYRIDOXYLIDENE-PROPEN-1-YL-3-ALANINE-5-PHOSPHATE HETNAM PFM 1-AMINO-7-(2-METHYL-3-OXIDO-5-((PHOSPHONOXY)METHYL)-4-P HETNAM 2 PFM YRIDOXAL-5-OXO-6-HEPTENATE FORMUL PFM C14 H19 N2 O8 P1 RESIDUE PFN 32 CONECT CAL 3 CAJ CAR HAL CONECT CAJ 3 CAL CAP HAJ CONECT CAP 3 CAJ CAI HAP CONECT CAI 3 CAP CAK HAI CONECT CAK 3 CAI CAR HAK CONECT CAR 3 CAL CAK OAN CONECT OAN 2 CAR C2 CONECT CAO 3 OAB OAA C13 CONECT OAB 1 CAO CONECT OAA 2 CAO HAA CONECT CAM 4 C13 HAM1 HAM2 HAM3 CONECT CAH 3 CAF C2 HAH CONECT CAF 3 CAH CAD HAF CONECT C2 3 OAN CAH CAG CONECT CAD 3 CAF CAE HAD CONECT C13 4 CAO CAM CAE H13 CONECT CAE 3 CAD C13 CAG CONECT CAG 3 C2 CAE HAG CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAA 1 OAA CONECT H13 1 C13 CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH END HET PFN 32 HETSYN PFN (2R)-2-(3-PHENOXYPHENYL)PROPANOIC ACID HETNAM PFN FENOPROFEN FORMUL PFN C15 H14 O3 RESIDUE PFP 50 CONECT CAB 4 OAS HAB1 HAB2 HAB3 CONECT OAS 2 CAB CAV CONECT CAV 3 OAS CAG CAF CONECT CAG 3 CAV CAK HAG CONECT CAK 3 CAG CAX HAK CONECT CAF 3 CAV CAJ HAF CONECT CAJ 3 CAF CAX HAJ CONECT CAX 3 CAK CAJ CBA CONECT CBA 3 CAX CBC CAZ CONECT CBC 3 CBA CAY CBB CONECT CAY 3 CBC NAQ NAO CONECT NAQ 3 CAY CAN HAQ CONECT CAN 4 NAQ CAM HAN1 HAN2 CONECT CAM 4 CAN OAC HAM1 HAM2 CONECT OAC 2 CAM HAC CONECT NAO 2 CAY CAL CONECT CAL 3 NAO NAP HAL CONECT NAP 2 CAL CBB CONECT CBB 3 CBC NAP OAT CONECT OAT 2 CBB CAZ CONECT CAZ 3 CBA OAT CAW CONECT CAW 3 CAZ CAH CAI CONECT CAH 3 CAW CAD HAH CONECT CAD 3 CAH CAU HAD CONECT CAU 3 CAD OAR CAE CONECT OAR 2 CAU CAA CONECT CAA 4 OAR HAA1 HAA2 HAA3 CONECT CAE 3 CAU CAI HAE CONECT CAI 3 CAW CAE HAI CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAQ 1 NAQ CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAC 1 OAC CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAE 1 CAE CONECT HAI 1 CAI END HET PFP 50 HETNAM PFP 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YL HETNAM 2 PFP AMINO]-ETHANOL FORMUL PFP C22 H21 N3 O4 RESIDUE PFQ 42 CONECT C2 3 N1 N3 H2 CONECT C10 3 C11 O6 C1 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 C4 C1 CONECT N9 3 C4 C8 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT C17 3 C22 C18 H17 CONECT C1 3 C10 C5 C18 CONECT C18 3 C19 C17 C1 CONECT C23 4 C8 O24 H231 H232 CONECT C8 4 N9 C23 H8C1 H8C2 CONECT O24 2 C23 H24 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 N9 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H24 1 O24 END HET PFQ 42 HETNAM PFQ 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL FORMUL PFQ C20 H17 N3 O2 RESIDUE PFR 61 CONECT C1 3 C2 C4 O11 CONECT C2 3 C1 C3 O12 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 N10 CONECT C6 3 C3 C5 C7 CONECT C7 3 C6 N8 N14 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 H9 CONECT N10 2 C5 C9 CONECT O11 2 C1 C13 CONECT O12 2 C2 C26 CONECT C13 4 O11 H13 H13A H13B CONECT N14 3 C7 C15 C19 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 N14 C18 H19 H19A CONECT C20 3 C18 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 4 O12 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 3 C27 N29 C33 CONECT N29 2 C28 C30 CONECT C30 3 N29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET PFR 61 HETNAM PFR 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(pyridin HETNAM 2 PFR -2-yl)ethoxy]quinazoline FORMUL PFR C27 H28 N4 O2 RESIDUE PFS 89 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 C11 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C CONECT C 3 O2 OXT CH3 CONECT OXT 1 C CONECT CH3 4 C HH31 HH32 HH33 CONECT C3 4 C2 O3 H31 H32 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT O3 2 C3 P CONECT P 4 O3 O31 O32 O33 CONECT O31 1 P CONECT O32 1 P CONECT O33 2 P C31 CONECT C31 4 O33 C32 H311 H312 CONECT C32 4 C31 N H321 H322 CONECT N 4 C32 C1N C2N C3N CONECT C1N 4 N H1N1 H1N2 H1N3 CONECT C2N 4 N H2N1 H2N2 H2N3 CONECT C3N 4 N H3N1 H3N2 H3N3 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H1N1 1 C1N CONECT H1N2 1 C1N CONECT H1N3 1 C1N CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H2N3 1 C2N CONECT H3N1 1 C3N CONECT H3N2 1 C3N CONECT H3N3 1 C3N CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PFS 89 HETSYN PFS PLATELET ACTIVATING FACTOR HETNAM PFS (2R)-2-(acetyloxy)-3-(hexadecyloxy)propyl 2-(trimethyla HETNAM 2 PFS mmonio)ethyl phosphate FORMUL PFS C26 H54 N1 O7 P1 RESIDUE PFT 32 CONECT N1 3 C2 C3 C4 CONECT C2 3 N1 C5 O6 CONECT C3 4 N1 C7 H3 H2 CONECT C4 4 N1 C8 H4 H41 CONECT C5 3 C2 C9 C10 CONECT O6 1 C2 CONECT C7 3 C3 C8 C11 CONECT C8 3 C4 C7 C12 CONECT C9 3 C5 C13 O14 CONECT C10 3 C5 C15 H10 CONECT C11 3 C7 C16 H11 CONECT C12 3 C8 C17 H12 CONECT C13 3 C9 C18 H13 CONECT O14 2 C9 HO14 CONECT C15 3 C10 C18 H15 CONECT C16 3 C11 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C13 C15 O19 CONECT O19 2 C18 HO19 CONECT H3 1 C3 CONECT H2 1 C3 CONECT H4 1 C4 CONECT H41 1 C4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO19 1 O19 END HET PFT 32 HETNAM PFT 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-dio HETNAM 2 PFT l FORMUL PFT C15 H13 N1 O3 RESIDUE PFU 36 CONECT P 4 O1P O2P O3P O5' CONECT C1 3 C2 N2 C1' CONECT N1 3 N2 C3 HN1 CONECT O1 2 C2 HO1 CONECT C2 3 C1 O1 C3 CONECT N2 2 C1 N1 CONECT O2 1 C4 CONECT C3 3 N1 C2 C4 CONECT N3 3 C4 HN3 HN3A CONECT C4 3 O2 C3 N3 CONECT C1' 4 C1 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HO1 1 O1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN1 1 N1 END HET PFU 36 HETSYN PFU Pyrazofurin Monophosphate HETNAM PFU (1S)-1,4-anhydro-1-(5-carbamoyl-4-hydroxy-1H-pyrazol-3- HETNAM 2 PFU yl)-5-O-phosphono-D-ribitol FORMUL PFU C9 H14 N3 O9 P1 RESIDUE PFV 68 CONECT C36 3 O37 N35 N4 CONECT C34 4 N35 C27 H1 H2 CONECT C6 3 C9 C5 N8 CONECT C9 3 C6 N13 C10 CONECT O15 2 C16 N8 CONECT C18 4 C16 H3 H4 H5 CONECT C16 4 O15 C18 C19 C17 CONECT C19 4 C16 H6 H7 H8 CONECT C26 3 C27 C31 H9 CONECT O37 1 C36 CONECT N35 3 C36 C34 H10 CONECT C27 3 C34 C26 N28 CONECT N28 3 C27 O38 C29 CONECT O38 2 N28 H11 CONECT C29 3 N28 C30 H12 CONECT C30 3 C29 O33 C31 CONECT O33 2 C30 H13 CONECT C31 3 C26 C30 O32 CONECT O32 1 C31 CONECT N4 3 C36 C3 H14 CONECT C3 4 N4 C2 H15 H16 CONECT C2 4 C3 N1 CA H17 CONECT N1 3 C2 S22 H18 CONECT S22 4 N1 O25 O24 O23 CONECT O25 1 S22 CONECT O24 2 S22 H26 CONECT O23 1 S22 CONECT CA 4 C2 C N H19 CONECT C 3 CA O H20 CONECT O 1 C CONECT N 3 CA C5 H21 CONECT C5 3 C6 N O7 CONECT O7 1 C5 CONECT N8 2 C6 O15 CONECT C17 3 C16 O21 O20 CONECT O21 1 C17 CONECT O20 2 C17 H22 CONECT N13 2 C9 C12 CONECT C12 3 N13 N14 S11 CONECT N14 3 C12 H23 H24 CONECT S11 2 C12 C10 CONECT C10 3 C9 S11 H25 CONECT H1 1 C34 CONECT H2 1 C34 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C18 CONECT H6 1 C19 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C26 CONECT H10 1 N35 CONECT H11 1 O38 CONECT H12 1 C29 CONECT H13 1 O33 CONECT H14 1 N4 CONECT H15 1 C3 CONECT H16 1 C3 CONECT H17 1 C2 CONECT H18 1 N1 CONECT H19 1 CA CONECT H20 1 C CONECT H21 1 N CONECT H22 1 O20 CONECT H23 1 N14 CONECT H24 1 N14 CONECT H25 1 C10 CONECT H26 1 O24 END HET PFV 68 HETNAM PFV (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydr HETNAM 2 PFV oxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimet HETNAM 3 PFV hyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazate HETNAM 4 PFV tradec-10-en-14-oic acid FORMUL PFV C20 H26 N8 O12 S2 RESIDUE PFW 67 CONECT C1 3 C2 C4 O23 CONECT C2 3 C1 C3 O24 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 N10 CONECT C6 3 C3 C5 C7 CONECT C7 3 C6 N8 N11 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 H9 CONECT N10 2 C5 C9 CONECT N11 3 C7 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 N11 C15 H16 H16A CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT O23 2 C1 C25 CONECT O24 2 C2 C26 CONECT C25 4 O23 H25 H25A H25B CONECT C26 4 O24 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 3 C27 N29 C31 CONECT N29 2 C28 C33 CONECT C30 3 C31 C32 H30 CONECT C31 3 C28 C30 H31 CONECT C32 3 C30 C33 C37 CONECT C33 3 N29 C32 C34 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET PFW 67 HETNAM PFW 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinoli HETNAM 2 PFW n-2-yl)ethoxy]quinazoline FORMUL PFW C31 H30 N4 O2 RESIDUE PFX 50 CONECT OXT 2 C HXT CONECT CA 4 N CB CO HA CONECT N 4 CA H1N H2N H3N CONECT CB 4 CA CG H1B H2B CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 PZ CONECT PZ 4 CZ O1P O2P O3P CONECT O1P 2 PZ HO1P CONECT O2P 2 PZ HO2P CONECT O3P 1 PZ CONECT CO 3 CA OC NH CONECT OC 1 CO CONECT NH 3 CO C1 HNH CONECT C1 4 NH C2 H11 H21 CONECT C2 4 C1 O3 H12 H22 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 H14 H24 CONECT C5 4 C4 O6 H15 H25 CONECT O6 2 C5 C7 CONECT C7 4 O6 C H17 H27 CONECT C 3 OXT C7 O CONECT O 1 C CONECT HA 1 CA CONECT H1N 1 N CONECT H2N 1 N CONECT H3N 1 N CONECT H1B 1 CB CONECT H2B 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HNH 1 NH CONECT H11 1 C1 CONECT H21 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H17 1 C7 CONECT H27 1 C7 CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT HXT 1 OXT END HET PFX 50 HETNAM PFX (2S)-1-({2-[2-(carboxymethoxy)ethoxy]ethyl}amino)-1-oxo HETNAM 2 PFX -3-(4-phosphonophenyl)propan-2-aminium FORMUL PFX C15 H24 N2 O8 P1 1+ RESIDUE PFY 77 CONECT O31 1 C30 CONECT C30 3 O31 N38 C23 CONECT N38 3 C30 C39 C42 CONECT C39 4 N38 C43 C40 H39 CONECT C43 4 C39 N33 H431 H432 CONECT N33 3 C43 C34 C37 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 N33 C36 H371 H372 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 N38 C41 H421 H422 CONECT C23 3 C30 C24 C22 CONECT C24 3 C23 C29 C25 CONECT C29 4 C24 H291 H292 H293 CONECT C22 3 C23 C28 N26 CONECT C28 4 C22 H281 H282 H283 CONECT N26 3 C22 C25 H26 CONECT C25 3 C24 N26 C CONECT C 3 C25 C21 H CONECT C21 3 C C20 C17 CONECT C20 3 C21 O32 N19 CONECT O32 1 C20 CONECT N19 3 C20 C18 H19 CONECT C18 3 N19 C9 C17 CONECT C9 3 C18 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C17 3 C21 C18 C10 CONECT C10 3 C17 C7 H10 CONECT C7 3 C8 C10 S11 CONECT S11 4 C7 O12 O13 C14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT C14 4 S11 C1 H141 H142 CONECT C1 3 C14 C6 C2 CONECT C6 3 C1 CL6 C5 CONECT CL6 1 C6 CONECT C2 3 C1 CL5 C3 CONECT CL5 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT H39 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H26 1 N26 CONECT H 1 C CONECT H19 1 N19 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 END HET PFY 77 HETNAM PFY (3Z)-5-[(2,6-DICHLOROBENZYL)SULFONYL]-3-[(3,5-DIMETHYL- HETNAM 2 PFY 4-{[(2S)-2-(PYRROLIDIN-1-YLMETHYL)PYRROLIDIN-1-YL]CARBO HETNAM 3 PFY NYL}-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2 HETNAM 4 PFY -ONE FORMUL PFY C32 H34 Cl2 N4 O4 S1 RESIDUE PFZ 44 CONECT C1 4 O2 C3 C4 C5 CONECT O2 2 C1 HO2 CONECT C3 3 C1 C12 C16 CONECT C4 4 C1 C6 H41 H42 CONECT C5 4 C1 N11 H51 H52 CONECT C6 4 C4 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT N11 3 C5 C17 C20 CONECT C12 3 C3 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CL22 CONECT C15 3 C14 C16 H15 CONECT C16 3 C3 C15 CL21 CONECT C17 3 N11 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N11 N19 H20 CONECT CL21 1 C16 CONECT CL22 1 C14 CONECT HO2 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 END HET PFZ 44 HETNAM PFZ 1-(N-IMIDAZOLYL)-2-HYDROXY-2-(2,3-DICHLOROPHENYL)OCTANE FORMUL PFZ C17 H22 Cl2 N2 O1 RESIDUE PG0 20 CONECT C5 4 O2 H51 H52 H53 CONECT O2 2 C5 C4 CONECT C4 4 O2 C3 H41 H42 CONECT C3 4 C4 O1 H31 H32 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H21 H22 CONECT C1 4 C2 OTT H11 H12 CONECT OTT 2 C1 HTT CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HTT 1 OTT END HET PG0 20 HETSYN PG0 PEG 6000 HETNAM PG0 2-(2-METHOXYETHOXY)ETHANOL FORMUL PG0 C5 H12 O3 RESIDUE PG1 53 CONECT S1 2 C2 C5 CONECT C2 4 S1 C3 C9 C10 CONECT C3 4 C2 N4 C11 H12 CONECT N4 3 C3 C5 H11 CONECT C5 4 S1 N4 C6 H10 CONECT C6 4 C5 C7 N14 H9 CONECT C7 3 C6 O8 OG CONECT O8 1 C7 CONECT C9 4 C2 H14 H15 H16 CONECT C10 4 C2 H17 H18 H19 CONECT C11 3 C3 O12 O13 CONECT O12 1 C11 CONECT O13 1 C11 CONECT N14 3 C6 C15 H8 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C18 H6 H7 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H5 CONECT C20 3 C19 C21 H4 CONECT C21 3 C20 C22 H3 CONECT C22 3 C21 C23 HC22 CONECT C23 3 C18 C22 H1 CONECT N 3 CA H H2 CONECT CA 4 N CB C H22 CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 C7 CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT H12 1 C3 CONECT H11 1 N4 CONECT H10 1 C5 CONECT H9 1 C6 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H8 1 N14 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H5 1 C19 CONECT H4 1 C20 CONECT H3 1 C21 CONECT HC22 1 C22 CONECT H1 1 C23 CONECT H 1 N CONECT H2 1 N CONECT H22 1 CA CONECT HB2 1 CB CONECT HB3 1 CB END HET PG1 53 HETNAM PG1 PENICILLIN G ACYL-SERINE FORMUL PG1 C19 H23 N3 O7 S1 2- RESIDUE PG2 57 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 C10 O3 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 O4 CONECT C12 4 C8 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 O5 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT O3 2 C9 HO3 CONECT O4 1 C11 CONECT O5 2 C15 HO5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET PG2 57 HETSYN PG2 (5E,13E)-9,15-DIHYDROXY-11-OXOPROSTA-5,13-DIEN-1-OIC AC HETSYN 2 PG2 ID HETNAM PG2 PROSTAGLANDIN D2 FORMUL PG2 C20 H32 O5 RESIDUE PG3 20 CONECT OA 2 CB HA CONECT CB 4 OA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT HA 1 OA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET PG3 20 HETNAM PG3 GUANIDINE-3-PROPANOL FORMUL PG3 C4 H12 N3 O1 1+ RESIDUE PG4 31 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 H51 H52 CONECT C6 4 C5 O4 H61 H62 CONECT O4 2 C6 C7 CONECT C7 4 O4 C8 H71 H72 CONECT C8 4 C7 O5 H81 H82 CONECT O5 2 C8 HO5 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO5 1 O5 END HET PG4 31 HETNAM PG4 TETRAETHYLENE GLYCOL FORMUL PG4 C8 H18 O5 RESIDUE PG5 30 CONECT C1 4 O1 H11 H12 H13 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 H41 H42 CONECT C5 4 C4 O3 H51 H52 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 H61 H62 CONECT C7 4 C6 O4 H71 H72 CONECT O4 2 C7 C8 CONECT C8 4 O4 H81 H82 H83 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET PG5 30 HETNAM PG5 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE FORMUL PG5 C8 H18 O4 RESIDUE PG6 44 CONECT C1 4 O1 H11 H12 H13 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 H41 H42 CONECT C5 4 C4 O3 H51 H52 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 H61 H62 CONECT C7 4 C6 O4 H71 H72 CONECT O4 2 C7 C8 CONECT C8 4 O4 C9 H81 H82 CONECT C9 4 C8 O5 H91 H92 CONECT O5 2 C9 C10 CONECT C10 4 O5 C11 H101 H102 CONECT C11 4 C10 O6 H111 H112 CONECT O6 2 C11 C12 CONECT C12 4 O6 H121 H122 H123 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET PG6 44 HETNAM PG6 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY} HETNAM 2 PG6 -ETHANE FORMUL PG6 C12 H26 O6 RESIDUE PG7 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT O3' 2 C3' HO3' CONECT C1' 4 C2' O4' N9 H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 O3' C2' C4' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 O5' C4' H5' H5'' CONECT O4' 2 C1' C4' CONECT N2 3 C2 HN2 H21 CONECT O6 2 C6 H6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C1' C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N2 N3 N1 CONECT N1 2 C6 C2 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HN2 1 N2 CONECT H21 1 N2 CONECT H6 1 O6 CONECT H8 1 C8 CONECT HOP3 1 OP3 END HET PG7 37 HETNAM PG7 ((2R,3R,5R)-5-(2-AMINO-6-HYDROXY-9H-PURIN-9-YL)-3-HYDRO HETNAM 2 PG7 XY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL PG7 C10 H14 N5 O7 P1 RESIDUE PG8 75 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O6 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 C3 O5 H3 CONECT C3 4 C2 O4 H4 H5 CONECT O4 2 C3 H6 CONECT O5 2 C2 H7 CONECT O6 2 P1 C4 CONECT C4 4 O6 C5 H8 H9 CONECT C5 4 C4 C6 O9 H10 CONECT C6 4 C5 O7 H11 H12 CONECT O7 2 C6 C7 CONECT C7 3 O7 O8 C8 CONECT O8 1 C7 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 H25 H26 H27 CONECT O9 2 C5 C15 CONECT C15 3 O9 O10 C16 CONECT O10 1 C15 CONECT C16 4 C15 C17 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 C20 H34 H35 CONECT C20 4 C19 C21 H36 H37 CONECT C21 4 C20 C22 H38 H39 CONECT C22 4 C21 H40 H41 H42 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 O4 CONECT H7 1 O5 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C22 END HET PG8 75 HETNAM PG8 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL) FORMUL PG8 C22 H42 O10 P1 1- RESIDUE PG9 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 3 CA CG1 CG2 CONECT CG1 3 CB CD1 HG1 CONECT CD1 3 CG1 CE HD1 CONECT CE 3 CD1 CD2 HE CONECT CD2 3 CE CG2 HD2 CONECT CG2 3 CB CD2 HG2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG1 1 CG1 CONECT HD1 1 CD1 CONECT HE 1 CE CONECT HD2 1 CD2 CONECT HG2 1 CG2 CONECT HXT 1 OXT END HET PG9 20 HETNAM PG9 D-PHENYLGLYCINE FORMUL PG9 C8 H9 N1 O2 RESIDUE PGA 14 CONECT P 4 O1P O2P O3P O4P CONECT O1P 2 P C2 CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT C2 4 O1P C1 H21 H22 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT HOP3 1 O3P CONECT HOP4 1 O4P CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET PGA 14 HETNAM PGA 2-PHOSPHOGLYCOLIC ACID FORMUL PGA C2 H5 O6 P1 RESIDUE PGC 16 CONECT C1 3 C2 N2 O1 CONECT C2 4 C1 O1P H21 H22 CONECT N2 3 C1 O2 HN CONECT O2 2 N2 HO2 CONECT O1 1 C1 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT P 4 O1P O2P O3P O4P CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN 1 N2 CONECT HO2 1 O2 CONECT HOP3 1 O3P CONECT HOP4 1 O4P END HET PGC 16 HETNAM PGC O-PHOSPHOGLYCOLOHYDROXAMATE FORMUL PGC C2 H6 N1 O6 P1 RESIDUE PGD 71 CONECT PB 4 O1B O2B O3B O5' CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PA CONECT O3A 2 PA C10 CONECT PA 4 O3B O3A O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PB C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 4 O3A C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 C23 CONECT C12 3 C11 S12 C13 CONECT S12 2 C12 H12 CONECT C13 3 C12 S13 C14 CONECT S13 2 C13 H13 CONECT C14 4 C13 N15 C23 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 O17 N18 CONECT O17 1 C17 CONECT N18 2 C17 C19 CONECT C19 3 N18 N19 N20 CONECT N19 3 C19 H191 H192 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 N22 CONECT N22 3 C21 C23 H22 CONECT C23 4 O11 C14 N22 H23 CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 S12 CONECT H13 1 S13 CONECT H14 1 C14 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H22 1 N22 CONECT H23 1 C23 END HET PGD 71 HETNAM PGD 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-O HETNAM 2 PGD XA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEO HETNAM 3 PGD TIDE FORMUL PGD C20 H24 N10 O13 P2 S2 RESIDUE PGE 24 CONECT C1 4 O1 C2 H1 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 H2 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H3 H32 CONECT C4 4 C3 O3 H4 H42 CONECT O4 2 C6 HO4 CONECT C6 4 O4 C5 H6 H62 CONECT C5 4 C6 O3 H5 H52 CONECT O3 2 C4 C5 CONECT H1 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H52 1 C5 END HET PGE 24 HETNAM PGE TRIETHYLENE GLYCOL FORMUL PGE C6 H14 O4 RESIDUE PGF 33 CONECT C7 4 C8 H71 H72 H73 CONECT C8 4 C7 O5 H81 H82 CONECT O5 2 C8 C9 CONECT C9 4 O5 C10 H91 H92 CONECT C10 4 C9 O6 H101 H102 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 H111 H112 CONECT C12 4 C11 O7 H121 H122 CONECT O7 2 C12 C13 CONECT C13 4 O7 C14 H131 H132 CONECT C14 4 C13 O8 H141 H142 CONECT O8 2 C14 C15 CONECT C15 4 O8 H151 H152 H153 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET PGF 33 HETNAM PGF 2,5,8,11-TETRAOXATRIDECANE FORMUL PGF C9 H20 O4 RESIDUE PGG 38 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT P1 4 O1 O2 O3 C8 CONECT O1 2 C1 P1 CONECT O2 2 P1 HO21 CONECT O3 1 P1 CONECT C8 4 P1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT N2 3 C11 C12 HN21 CONECT O6 1 C11 CONECT C12 4 N2 C13 H121 H122 CONECT C13 3 C12 O7 O8 CONECT O7 2 C13 HO71 CONECT O8 1 C13 CONECT N1 3 C4 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT HO21 1 O2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN21 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO71 1 O7 END HET PGG 38 HETSYN PGG N-PYRIDOXYL-3-[2-AMINO-ETHOXY-METHYLENE]ALANINE-5-MONOP HETSYN 2 PGG HOSPHATE HETNAM PGG PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE FORMUL PGG C12 H15 N2 O8 P1 RESIDUE PGH 16 CONECT C1 3 C2 N2 O1 CONECT C2 4 C1 O1P H21 H22 CONECT N2 3 C1 O2 HN CONECT O2 2 N2 HO2 CONECT O1 1 C1 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O4P 2 P HOP4 CONECT P 4 O1P O2P O3P O4P CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN 1 N2 CONECT HO2 1 O2 CONECT HOP3 1 O3P CONECT HOP4 1 O4P END HET PGH 16 HETNAM PGH PHOSPHOGLYCOLOHYDROXAMIC ACID FORMUL PGH C2 H6 N1 O6 P1 RESIDUE PGI 43 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H6C1 H6C2 CONECT C5 4 C6 C4 N1 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT N1 3 C5 C8 C1 CONECT C8 3 N1 C7 H8 CONECT C7 3 C8 N2 C9 CONECT N2 3 C7 C1 HD CONECT C1 3 C2 N1 N2 CONECT C9 4 C7 C10 H9C1 H9C2 CONECT C10 4 C9 C14 H101 H102 CONECT C14 3 C10 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 H11 CONECT H6 1 O6 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H8 1 C8 CONECT HD 1 N2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H11 1 C11 END HET PGI 43 HETNAM PGI (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-1,5,6 HETNAM 2 PGI ,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL FORMUL PGI C16 H21 N2 O4 1+ RESIDUE PGJ 49 CONECT C1 3 N2 C5 C17 CONECT N2 3 C1 O3 C6 CONECT O3 2 N2 C4 CONECT C4 3 O3 C5 O47 CONECT C5 3 C1 C4 C35 CONECT C6 4 N2 O7 H61 H62 CONECT O7 2 C6 C10 CONECT C10 4 O7 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C17 3 C1 C18 N22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 O23 CONECT N22 2 C17 C21 CONECT O23 2 C21 C24 CONECT C24 3 O23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 O34 CONECT O34 2 C29 H34 CONECT C35 3 C5 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 F45 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT F45 1 C38 CONECT O47 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 O34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 END HET PGJ 49 HETNAM PGJ 2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHEN HETNAM 2 PGJ OXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE FORMUL PGJ C22 H18 F1 N3 O5 RESIDUE PGK 130 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 BR2 C39 H40 CONECT BR2 1 C40 CONECT C39 4 C40 BR1 C38 H39 CONECT BR1 1 C39 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PGK 130 HETSYN PGK DIBROMINATED PHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-STEARO HETSYN 2 PGK YL(9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL) HETSYN 3 PGK ] (SODIUM SALT) HETNAM PGK (1R)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETNAM 2 PGK ORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-D HETNAM 3 PGK IBROMOOCTADECANOATE FORMUL PGK C40 H77 Br2 O10 P1 RESIDUE PGL 12 CONECT N 3 C HN1 HN2 CONECT C 4 N P H1 H2 CONECT P 4 C O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT H1 1 C CONECT H2 1 C CONECT O3 2 P H6 CONECT HO2 1 O2 CONECT H6 1 O3 END HET PGL 12 HETNAM PGL (aminomethyl)phosphonic acid FORMUL PGL C1 H6 N1 O3 P1 RESIDUE PGM 76 CONECT C1 4 O1 C2 HC11 HC12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O4 HC31 HC32 CONECT O4 2 C3 P5 CONECT P5 4 O4 O5A O5B O6 CONECT O5A 1 P5 CONECT O5B 1 P5 CONECT O6 2 P5 C7 CONECT C7 4 O6 C8 HC71 HC72 CONECT C8 4 C7 O8 C9 HC8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 OQ2 HC91 HC92 CONECT OQ1 1 CA CONECT OQ2 2 C9 CA CONECT CA 3 OQ1 OQ2 CB CONECT CB 4 CA CC HCB1 HCB2 CONECT CC 4 CB CD HCC1 HCC2 CONECT CD 4 CC CE HCD1 HCD2 CONECT CE 4 CD CF HCE1 HCE2 CONECT CF 4 CE CG HCF1 HCF2 CONECT CG 4 CF CH HCG1 HCG2 CONECT CH 4 CG CI HCH1 HCH2 CONECT CI 4 CH CJ HCI1 HCI2 CONECT CJ 4 CI CK HCJ1 HCJ2 CONECT CK 4 CJ CL HCK1 HCK2 CONECT CL 4 CK CM HCL1 HCL2 CONECT CM 4 CL CN HCM1 HCM2 CONECT CN 4 CM CO HCN1 HCN2 CONECT CO 4 CN CP HCO1 HCO2 CONECT CP 4 CO HCP1 HCP2 HCP3 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HO1 1 O1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HO8 1 O8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HCF1 1 CF CONECT HCF2 1 CF CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCH1 1 CH CONECT HCH2 1 CH CONECT HCI1 1 CI CONECT HCI2 1 CI CONECT HCJ1 1 CJ CONECT HCJ2 1 CJ CONECT HCK1 1 CK CONECT HCK2 1 CK CONECT HCL1 1 CL CONECT HCL2 1 CL CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCO1 1 CO CONECT HCO2 1 CO CONECT HCP1 1 CP CONECT HCP2 1 CP CONECT HCP3 1 CP END HET PGM 76 HETSYN PGM LYSOPHOSPHATIDYLGLYCEROL HETNAM PGM 1-MYRISTOYL-2-HYDROXY-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYC HETNAM 2 PGM EROL)] FORMUL PGM C22 H44 O9 P1 1- RESIDUE PGN 42 CONECT P1 4 O4P O5P O6P O3' CONECT O4P 1 P1 CONECT O5P 2 P1 HOP5 CONECT O6P 2 P1 HOP6 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P1 C3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP5 1 O5P CONECT HOP6 1 O6P CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PGN 42 HETNAM PGN 2'-DEOXYGUANOSINE-3',5'-DIPHOSPHATE FORMUL PGN C10 H15 N5 O10 P2 RESIDUE PGO 13 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET PGO 13 HETNAM PGO S-1,2-PROPANEDIOL FORMUL PGO C3 H8 O2 RESIDUE PGP 43 CONECT P1 4 O4P O5P O6P O3' CONECT O4P 1 P1 CONECT O5P 2 P1 HOP5 CONECT O6P 2 P1 HOP6 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P1 C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP5 1 O5P CONECT HOP6 1 O6P CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PGP 43 HETNAM PGP GUANOSINE-3',5'-DIPHOSPHATE FORMUL PGP C10 H15 N5 O11 P2 RESIDUE PGQ 13 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET PGQ 13 HETNAM PGQ S-1,2-PROPANEDIOL FORMUL PGQ C3 H8 O2 RESIDUE PGR 13 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET PGR 13 HETNAM PGR R-1,2-PROPANEDIOL FORMUL PGR C3 H8 O2 RESIDUE PGS 42 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA HOA3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 S6 N1 CONECT S6 2 C6 P CONECT P 4 S6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN1 1 N1 CONECT H2 1 C2 END HET PGS 42 HETNAM PGS 2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE FORMUL PGS C10 H15 N4 O10 P2 S1 1+ RESIDUE PGT 130 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PGT 130 HETSYN PGT PHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-OLEOYL-SN-GLYCERO-3 HETSYN 2 PGT -[PHOSPHO-RAC-(1-GLYCEROL)](SODIUM SALT) HETNAM PGT (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETNAM 2 PGT ORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE FORMUL PGT C40 H79 O10 P1 RESIDUE PGU 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT N 3 C4A CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HOE1 CONECT OE2 1 CD CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE1 1 OE1 CONECT HO 1 O END HET PGU 44 HETNAM PGU N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin- HETNAM 2 PGU 4-yl}methyl)-L-glutamic acid FORMUL PGU C13 H19 N2 O9 P1 RESIDUE PGV 128 CONECT P 4 O11 O12 O13 O14 CONECT C01 4 C02 O03 H011 H012 CONECT C02 4 C01 C03 O01 H02 CONECT C03 4 C02 O11 H031 H032 CONECT C04 4 C05 O12 H041 H042 CONECT C05 4 C04 C06 O05 H05 CONECT C06 4 C05 O06 H061 H062 CONECT O01 2 C02 C1 CONECT O02 1 C1 CONECT O03 2 C01 C19 CONECT O04 1 C19 CONECT O05 2 C05 H1 CONECT O06 2 C06 H06 CONECT O11 2 P C03 CONECT O12 2 P C04 CONECT O13 1 P CONECT O14 2 P H14 CONECT C1 3 O01 O02 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 O03 O04 C20 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H05 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H1 1 O05 CONECT H06 1 O06 CONECT H14 1 O14 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET PGV 128 HETSYN PGV PHOSPHATIDYLGLYCEROL, 2-VACCENOYL-1-PALMITOYL-SN-GLYCER HETSYN 2 PGV OL-3-PHOSPHOGLYCEROL HETNAM PGV (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH HETNAM 2 PGV ORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-1 HETNAM 3 PGV 1-ENOATE FORMUL PGV C40 H77 O10 P1 RESIDUE PGW 128 CONECT CAD 4 OAE C05 HAD HADA CONECT OAE 2 CAD HOAE CONECT OAF 2 C05 HOAF CONECT P 4 O11 O12 O13 O14 CONECT C01 4 C02 O03 H01 H01A CONECT C1 3 O01 C2 O02 CONECT O01 2 C1 C02 CONECT C02 4 C01 O01 C03 H02 CONECT C2 4 C1 C3 H2 H2A CONECT O02 1 C1 CONECT C03 4 C02 O11 H03 H03A CONECT C3 4 C2 C4 H3 H3A CONECT O03 2 C01 C19 CONECT C04 4 C05 O12 H04 H04A CONECT C4 4 C3 C5 H4 H4A CONECT O04 1 C19 CONECT C05 4 CAD OAF C04 H05 CONECT C5 4 C4 C6 H5 H5A CONECT C06 4 C07 C10 H06 H06A CONECT C6 4 C5 C7 H6 H6A CONECT C07 4 C06 C08 H07 H07A CONECT C7 4 C6 C8 H7 H7A CONECT C08 4 C07 C09 H08 H08A CONECT C8 4 C7 C9 H8 H8A CONECT C09 4 C08 C11 H09 H09A CONECT C9 3 C8 C10 H9 CONECT C10 3 C06 C9 H10 CONECT C11 4 C09 C12 H11 H11A CONECT O11 2 P C03 CONECT C12 4 C11 C13 H12 H12A CONECT O12 2 P C04 CONECT C13 4 C12 C14 H13 H13A CONECT O13 2 P HO13 CONECT C14 4 C13 H14 H14A H14B CONECT O14 1 P CONECT C15 4 C16 C27 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C28 H18 H18A CONECT C19 3 O03 O04 C20 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C15 C26 H27 H27A CONECT C28 4 C18 C30 H28 H28A CONECT C29 4 C30 H29 H29A H29B CONECT C30 4 C28 C29 H30 H30A CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H05 1 C05 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H9 1 C9 CONECT H10 1 C10 END HET PGW 128 HETSYN PGW 1-Palmitoyl-2-Oleoyl-sn-Glycero-3-[Phospho-(1-glycerol) HETSYN 2 PGW ]; PHOSPHATIDYLGLYCEROL HETNAM PGW (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)ph HETNAM 2 PGW osphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-oct HETNAM 3 PGW adec-9-enoate FORMUL PGW C40 H77 O10 P1 RESIDUE PGX 58 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C12 H81 CONECT C9 4 C8 C10 O3 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 O4 H111 CONECT C12 4 C8 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 4 C14 C16 O5 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 2 C9 O4 CONECT O4 2 C11 O3 CONECT O5 2 C15 O6 CONECT O6 2 O5 HO61 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO2 1 O2 CONECT HO61 1 O6 END HET PGX 58 HETSYN PGX PROSTAGLANDIN G2 HETNAM PGX 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1 HETNAM 2 PGX ]HEPT-5-YL]-HEPT-5-ENOIC ACID FORMUL PGX C20 H32 O6 RESIDUE PGY 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 3 CA CG1 CG2 CONECT CG1 3 CB CD1 HG1 CONECT CG2 3 CB CD2 HG2 CONECT CD1 3 CG1 CE HD1 CONECT CD2 3 CG2 CE HD2 CONECT CE 3 CD1 CD2 HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE 1 CE CONECT HXT 1 OXT END HET PGY 20 HETNAM PGY PHENYLGLYCINE FORMUL PGY C8 H9 N1 O2 RESIDUE PGZ 61 CONECT O1B 1 C1B CONECT C1B 3 O1B C5B N1B CONECT C5B 3 C1B C6B C4B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C2B H7B CONECT C2B 3 C7B C8B C3B CONECT C8B 4 C2B H8B1 H8B2 H8B3 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C5B C3B H4B CONECT N1B 3 C1B C3A H1B CONECT C3A 4 N1B C4A C2A H3A CONECT C4A 4 C3A O4A C2D H4A CONECT O4A 2 C4A HA CONECT C2D 4 C4A C6A O5A H2D CONECT C6A 4 C2D O6A H6A1 H6A2 CONECT O6A 2 C6A H6A CONECT O5A 2 C2D C1A CONECT C1A 4 O5A S1D C2A H1A CONECT S1D 2 C1A C1D CONECT C1D 4 S1D H1D1 H1D2 H1D3 CONECT C2A 4 C3A C1A O4P H2A CONECT O4P 2 C2A P CONECT P 4 O4P O3P O2P O1P CONECT O3P 2 P H3P CONECT O2P 1 P CONECT O1P 2 P C1C CONECT C1C 4 O1P C5C H1C1 H1C2 CONECT C5C 3 C1C C6C C4C CONECT C6C 3 C5C C7C H6C CONECT C7C 3 C6C C2C H7C CONECT C2C 3 C7C C3C H2C CONECT C4C 3 C5C C3C H4C CONECT C3C 3 C2C C4C H3C CONECT H1B 1 N1B CONECT H6B 1 C6B CONECT H4B 1 C4B CONECT H7B 1 C7B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8B3 1 C8B CONECT H3B 1 C3B CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H2A 1 C2A CONECT HA 1 O4A CONECT H2D 1 C2D CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A 1 O6A CONECT H1A 1 C1A CONECT H1D1 1 C1D CONECT H1D2 1 C1D CONECT H1D3 1 C1D CONECT H3P 1 O3P CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H6C 1 C6C CONECT H4C 1 C4C CONECT H7C 1 C7C CONECT H2C 1 C2C CONECT H3C 1 C3C END HET PGZ 61 HETNAM PGZ METHYL 2-O-[(S)-(BENZYLOXY)(HYDROXY)PHOSPHORYL]-3-DEOXY HETNAM 2 PGZ -3-{[(4-METHYLPHENYL)CARBONYL]AMINO}-1-THIO-BETA-D-GALA HETNAM 3 PGZ CTOPYRANOSIDE FORMUL PGZ C22 H28 N1 O8 P1 S1 RESIDUE PH0 66 CONECT O1 2 P HO1 CONECT C1 4 C2 C8 H11 H12A CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C1 P N2 H8 CONECT C9 4 C10 P H91 H92 CONECT C10 4 C9 C11 C21 H10 CONECT C11 3 C10 O2 N1 CONECT C12 4 C13 C20 N1 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C12 O3 O4 CONECT P 4 O1 C8 C9 O5 CONECT O5 1 P CONECT N2 3 C8 HN21 HN22 CONECT C21 4 C10 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT O2 1 C11 CONECT N1 3 C11 C12 HN1 CONECT O3 2 C20 HO3 CONECT O4 1 C20 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN1 1 N1 CONECT HO3 1 O3 END HET PH0 66 HETNAM PH0 N-{(2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)pho HETNAM 2 PH0 sphoryl]-2-benzylpropanoyl}-L-phenylalanine FORMUL PH0 C27 H31 N2 O5 P1 RESIDUE PH1 133 CONECT O1 2 C1 C51 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43A CONECT C5 4 C3 C6 H51 H52A CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT O31 2 C31 C52 CONECT C31 4 O31 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 C40 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 H501 H502 H503 CONECT C51 4 O1 C52 H511 H512 CONECT C52 4 O31 C51 C53 H52 CONECT C53 4 C52 H531 H532 H533 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43A 1 C4 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 END HET PH1 133 HETSYN PH1 PHYTANYL MOIETY HETNAM PH1 1,2-[DI-2,6,10,14-TETRAMETHYL-HEXADECAN-16-OXY]-PROPANE FORMUL PH1 C43 H88 O2 RESIDUE PH2 23 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C11 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C10 HN4 CONECT N5 2 C6 C10 CONECT C6 3 N5 N6 N7 CONECT N6 3 C6 HN61 HN62 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 N5 C9 CONECT C11 4 C2 O4 H111 H112 CONECT O4 2 C11 HO4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO4 1 O4 END HET PH2 23 HETNAM PH2 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE FORMUL PH2 C7 H9 N5 O2 RESIDUE PH3 20 CONECT CL 1 C4 CONECT C1 3 C2 C6 NE CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 CL C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT NE 3 C1 CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ OH HN1 CONECT NH2 2 CZ HN2 CONECT OH 2 NH1 HO CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HNE 1 NE CONECT HN1 1 NH1 CONECT HN2 1 NH2 CONECT HO 1 OH END HET PH3 20 HETNAM PH3 N-(CHLOROPHENYL)-N'-HYDROXYGUANIDINE FORMUL PH3 C7 H8 Cl1 N3 O1 RESIDUE PH4 31 CONECT N3 3 C4 O3 C2 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 O6 H6 H6A CONECT O62 2 P6 HO62 CONECT P6 4 O62 O63 O61 O6 CONECT O63 1 P6 CONECT O61 2 P6 HO61 CONECT O6 2 C6 P6 CONECT O3 2 N3 HO3 CONECT C2 3 N3 O2 C1 CONECT O2 1 C2 CONECT C1 4 C2 O1 H1 H1A CONECT O1 2 C1 P1 CONECT P1 4 O1 O12 O13 O11 CONECT O12 1 P1 CONECT O13 2 P1 HO13 CONECT O11 2 P1 HO11 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO62 1 O62 CONECT HO61 1 O61 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO13 1 O13 CONECT HO11 1 O11 END HET PH4 31 HETNAM PH4 3-{hydroxy[(phosphonooxy)acetyl]amino}propyl dihydrogen HETNAM 2 PH4 phosphate FORMUL PH4 C5 H13 N1 O10 P2 RESIDUE PH5 56 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 CB CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HB CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HC CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HD CONECT C9 4 C8 O9 H9C1 H9C2 CONECT O9 2 C9 H9 CONECT CB 4 O2 CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H1B 1 O1B CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT HB 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HC 1 O7 CONECT H8 1 C8 CONECT HD 1 O8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9 1 O9 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PH5 56 HETNAM PH5 2-PHENYL-PROP5AC FORMUL PH5 C19 H27 N1 O9 RESIDUE PH7 44 CONECT C1 3 C2 CB2 H1 CONECT C2 3 C1 N CD2 CONECT N 3 C2 C HN CONECT C 3 N O CC1 CONECT O 1 C CONECT CB2 3 C1 CB3 CB1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB6 3 CB5 CB4 OAB CONECT CB1 3 CB2 CB5 HB1 CONECT CB5 3 CB6 CB1 HB5 CONECT CA1 3 CA2 CA6 OAB CONECT CA2 3 CA1 CA3 BRA2 CONECT CA3 3 CA2 CA4 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CD2 3 C2 OC1 OC2 CONECT OC1 2 CD2 HC1 CONECT OC2 1 CD2 CONECT CC1 3 C CC2 CC6 CONECT CC2 3 CC1 CC3 HC2 CONECT CC3 3 CC2 CC4 HC3 CONECT CC4 3 CC3 CC5 HC4 CONECT CC5 3 CC4 CC6 HC5 CONECT CC6 3 CC1 CC5 HC6 CONECT CB4 3 CB3 CB6 HB4 CONECT OAB 2 CB6 CA1 CONECT BRA2 1 CA2 CONECT H1 1 C1 CONECT HN 1 N CONECT HB3 1 CB3 CONECT HB1 1 CB1 CONECT HB5 1 CB5 CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HC1 1 OC1 CONECT HC2 1 CC2 CONECT HC3 1 CC3 CONECT HC4 1 CC4 CONECT HC5 1 CC5 CONECT HC6 1 CC6 CONECT HB4 1 CB4 END HET PH7 44 HETNAM PH7 (2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2-PR HETNAM 2 PH7 OPENOIC ACID FORMUL PH7 C22 H16 Br1 N1 O4 RESIDUE PH9 60 CONECT CB2 3 CB3 CB1 C1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB6 HB4 CONECT CB6 3 CB4 CB5 OAB CONECT CB5 3 CB6 CB1 HB5 CONECT CB1 3 CB2 CB5 HB1 CONECT C2 4 C1 N CO2 H2 CONECT C1 4 CB2 C2 H11 H12 CONECT N 3 C2 C HN CONECT C 3 N O CC1 CONECT CO2 3 C2 OC1 OC2 CONECT O 1 C CONECT OC1 2 CO2 HC1 CONECT OC2 1 CO2 CONECT OAB 2 CB6 CA1 CONECT CA1 3 OAB CA2 CA6 CONECT CA2 3 CA1 CA3 BRA2 CONECT CA3 3 CA2 CA4 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT BRA2 1 CA2 CONECT CC4 4 CC3 CC5 HC41 HC42 CONECT CC3 4 CC4 CC6 CC9 HC3 CONECT CC5 4 CC4 CC2 C10 HC5 CONECT CC2 4 CC5 CC1 HC21 HC22 CONECT CC6 4 CC3 CC1 HC61 HC62 CONECT CC1 4 C CC2 CC6 CC7 CONECT C10 4 CC5 CC8 H101 H102 CONECT CC8 4 C10 CC9 CC7 HC8 CONECT CC9 4 CC3 CC8 HC91 HC92 CONECT CC7 4 CC1 CC8 HC71 HC72 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB1 1 CB1 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN 1 N CONECT HC1 1 OC1 CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HC41 1 CC4 CONECT HC42 1 CC4 CONECT HC3 1 CC3 CONECT HC5 1 CC5 CONECT HC21 1 CC2 CONECT HC22 1 CC2 CONECT HC61 1 CC6 CONECT HC62 1 CC6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC8 1 CC8 CONECT HC91 1 CC9 CONECT HC92 1 CC9 CONECT HC71 1 CC7 CONECT HC72 1 CC7 END HET PH9 60 HETNAM PH9 (2Z)-2-[(1-ADAMANTYLCARBONYL)AMINO]-3-[4-(2-BROMOPHENOX HETNAM 2 PH9 Y)PHENYL]PROP-2-ENOIC ACID FORMUL PH9 C26 H28 Br1 N1 O4 RESIDUE PHA 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O HC CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PHA 22 HETNAM PHA PHENYLALANINAL FORMUL PHA C9 H11 N1 O1 RESIDUE PHB 16 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 HO4 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO4 1 O4 END HET PHB 16 HETNAM PHB P-HYDROXYBENZOIC ACID FORMUL PHB C7 H6 O3 RESIDUE PHC 25 CONECT N 3 C CA CB CONECT C 3 N O H CONECT O 1 C CONECT CA 4 N HA1 HA2 HA3 CONECT CB 4 N CG2 CG HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PHC 25 HETNAM PHC N-METHYL-N-(METHYLBENZYL)FORMAMIDE FORMUL PHC C10 H13 N1 O1 RESIDUE PHD 21 CONECT N 3 CA H2 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG P CONECT OD2 1 CG CONECT P 4 OD1 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P H2O CONECT OP3 2 P H3O CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H2O 1 OP2 CONECT H3O 1 OP3 CONECT HXT 1 OXT END HET PHD 21 HETNAM PHD ASPARTYL PHOSPHATE FORMUL PHD C4 H8 N1 O7 P1 RESIDUE PHE 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT END HET PHE 23 HETNAM PHE PHENYLALANINE FORMUL PHE C9 H11 N1 O2 RESIDUE PHF 40 CONECT O01 3 HFA HFD HFE CONECT O02 4 HFA HFB HFC HFD CONECT OAE 2 HFA HFE CONECT OA1 2 HFA HA11 CONECT OAB 2 HFA HFB CONECT OBC 2 HFB HFC CONECT OBD 2 HFB HFD CONECT OB1 2 HFB HB11 CONECT OB2 2 HFB HB21 CONECT OB3 2 HFB HB31 CONECT OCD 2 HFC HFD CONECT OC1 2 HFC HC11 CONECT OC2 2 HFC HC21 CONECT OC3 2 HFC HC31 CONECT ODE 2 HFD HFE CONECT OD1 2 HFD HD11 CONECT OE1 2 HFE HE11 CONECT OE2 2 HFE HE21 CONECT OE3 2 HFE HE31 CONECT P 4 O1 O2 O3 O4 CONECT O1 2 HFE P CONECT O2 2 HFD P CONECT O3 2 HFA P CONECT O4 1 P CONECT HA11 1 OA1 CONECT HB11 1 OB1 CONECT HB21 1 OB2 CONECT HB31 1 OB3 CONECT HC11 1 OC1 CONECT HC21 1 OC2 CONECT HC31 1 OC3 CONECT HD11 1 OD1 CONECT HE11 1 OE1 CONECT HE21 1 OE2 CONECT HE31 1 OE3 END HET PHF 40 HETNAM PHF HF-OXO-PHOSPHATE CLUSTER PHF FORMUL PHF H11 Hf5 O23 P1 RESIDUE PHG 12 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 HG CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HG 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET PHG 12 HETNAM PHG PHENYLMERCURY FORMUL PHG C6 H5 Hg1 RESIDUE PHH 16 CONECT C1 3 C2 C9 CL10 CONECT C2 3 C1 C3 C6 CONECT C3 4 C2 O4 H31 H32 CONECT O4 2 C3 C5 CONECT C5 3 O4 C6 O11 CONECT C6 3 C2 C5 C7 CONECT C7 3 C6 CL7 C8 CONECT CL7 1 C7 CONECT C8 3 C7 CL8 C9 CONECT CL8 1 C8 CONECT C9 3 C1 C8 CL9 CONECT CL9 1 C9 CONECT CL10 1 C1 CONECT O11 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 END HET PHH 16 HETSYN PHH 4,5,6,7-TETRACHLORO-3H-ISOBENZOFURAN-1-ONE HETNAM PHH 4,5,6,7-TETRACHLORO-PHTHALIDE FORMUL PHH C8 H2 Cl4 O2 RESIDUE PHI 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 I CONECT I 1 CZ CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT END HET PHI 23 HETNAM PHI IODO-PHENYLALANINE FORMUL PHI C9 H10 I1 N1 O2 RESIDUE PHJ 19 CONECT N 3 C C1 H CONECT C 3 N O OXT CONECT O 2 C N2 CONECT OXT 1 C CONECT C1 3 N C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N2 3 O H21 H22 CONECT H 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H21 1 N2 CONECT H22 1 N2 END HET PHJ 19 HETSYN PHJ N-[(AMINOOXY)CARBONYL]ANILINE HETNAM PHJ N-[(AMINOOXY)CARBONYL]-N-PHENYLAMINE FORMUL PHJ C7 H8 N2 O2 RESIDUE PHK 27 CONECT CB 4 CG CA H6 H7 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H1 CONECT CD2 3 CG CE2 H5 CONECT CE1 3 CD1 CZ H2 CONECT CE2 3 CD2 CZ H4 CONECT CZ 3 CE1 CE2 H3 CONECT O 2 C H9 CONECT C1 4 CL C H11 H12 CONECT CL 1 C1 CONECT C 4 O C1 CA H CONECT N 3 CA H13 H14 CONECT CA 4 CB C N H8 CONECT H6 1 CB CONECT H7 1 CB CONECT H1 1 CD1 CONECT H5 1 CD2 CONECT H2 1 CE1 CONECT H4 1 CE2 CONECT H3 1 CZ CONECT H9 1 O CONECT H11 1 C1 CONECT H12 1 C1 CONECT H 1 C CONECT H13 1 N CONECT H14 1 N CONECT H8 1 CA END HET PHK 27 HETNAM PHK (2R,3S)-3-AMINO-1-CHLORO-4-PHENYL-BUTAN-2-OL FORMUL PHK C10 H14 Cl1 N1 O1 RESIDUE PHL 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA O HC1 HC2 CONECT O 2 C HO CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HO 1 O CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET PHL 24 HETNAM PHL L-PHENYLALANINOL FORMUL PHL C9 H13 N1 O1 RESIDUE PHM 25 CONECT C1 4 C10 CL1 HM2 HM3 CONECT N1 3 C2 H H2 CONECT C2 4 N1 C3 C10 HA CONECT C3 4 C2 C4 HB2 HB3 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 HD1 CONECT C6 3 C4 C8 HD2 CONECT C7 3 C5 C9 HE1 CONECT C8 3 C6 C9 HE2 CONECT C9 3 C7 C8 HZ CONECT C10 3 C1 C2 O1 CONECT O1 1 C10 CONECT CL1 1 C1 CONECT HM2 1 C1 CONECT HM3 1 C1 CONECT H 1 N1 CONECT H2 1 N1 CONECT HA 1 C2 CONECT HB2 1 C3 CONECT HB3 1 C3 CONECT HD1 1 C5 CONECT HD2 1 C6 CONECT HE1 1 C7 CONECT HE2 1 C8 CONECT HZ 1 C9 END HET PHM 25 HETNAM PHM (3S)-3-amino-1-chloro-4-phenylbutan-2-one FORMUL PHM C10 H12 Cl1 N1 O1 RESIDUE PHN 22 CONECT N1 2 C2 C1A CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C1A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C6A H6 CONECT C6A 3 C6 C7 C10 CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C10 CONECT C10 3 C6A N10 C1A CONECT C1A 3 N1 C4A C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET PHN 22 HETNAM PHN 1,10-PHENANTHROLINE FORMUL PHN C12 H8 N2 RESIDUE PHO 138 CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 2 C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT NB 3 C1B C4B HNB CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 2 C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC HBC1 HBC2 HBC3 CONECT ND 3 C1D C4D HND CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D HED1 HED2 HED3 CONECT C1 4 O2A C2 H11 H12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD 1 CBD CONECT HED1 1 CED CONECT HED2 1 CED CONECT HED3 1 CED CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HNB 1 NB CONECT HND 1 ND END HET PHO 138 HETNAM PHO PHEOPHYTIN A FORMUL PHO C55 H74 N4 O5 RESIDUE PHP 106 CONECT C1 3 O1 OA1 N2 CONECT O1 1 C1 CONECT OA1 2 C1 CB1 CONECT CB1 4 OA1 CG1 HB11 HB12 CONECT CG1 3 CB1 CDB CDL CONECT CDB 3 CG1 CEB HD11 CONECT CDL 3 CG1 CEL HD12 CONECT CEB 3 CDB CZ1 HE11 CONECT CEL 3 CDL CZ1 HE12 CONECT CZ1 3 CEB CEL HZ1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CGL CGM HB2 CONECT CGL 4 CB2 HG21 HG22 HG23 CONECT CGM 4 CB2 HG24 HG25 HG26 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 P3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 3 CB3 CDD CDN CONECT CDD 3 CG3 CED HD31 CONECT CDN 3 CG3 CEN HD32 CONECT CED 3 CDD CZ3 HE31 CONECT CEN 3 CDN CZ3 HE32 CONECT CZ3 3 CED CEN HZ3 CONECT P3 4 CA3 O3 O3' CA4 CONECT O3 1 P3 CONECT O3' 2 P3 HO3' CONECT N4 3 CA4 C5 HN4 CONECT CA4 4 P3 N4 CB4 HA4 CONECT CB4 4 CA4 CG4 HB41 HB42 CONECT CG4 3 CB4 CDE CDO CONECT CDE 3 CG4 CEE HD41 CONECT CDO 3 CG4 CEO HD42 CONECT CEE 3 CDE CZ4 HE41 CONECT CEO 3 CDO CZ4 HE42 CONECT CZ4 3 CEE CEO HZ4 CONECT N5 3 CA5 C6 HN5 CONECT CA5 4 N5 CB5 C5 HA5 CONECT CB5 4 CA5 CGF CGG HB5 CONECT CGF 4 CB5 HG51 HG52 HG53 CONECT CGG 4 CB5 HG54 HG55 HG56 CONECT C5 3 N4 CA5 O5 CONECT O5 1 C5 CONECT CB6 4 CG6 OA6 HB61 HB62 CONECT CG6 3 CB6 CDG CDQ CONECT CDG 3 CG6 CEG HD61 CONECT CEG 3 CDG CZ6 HE61 CONECT CEQ 3 CDQ CZ6 HE62 CONECT CDQ 3 CG6 CEQ HD62 CONECT CZ6 3 CEG CEQ HZ6 CONECT OA6 2 CB6 C6 CONECT C6 3 N5 OA6 O6 CONECT O6 1 C6 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD11 1 CDB CONECT HD12 1 CDL CONECT HE11 1 CEB CONECT HE12 1 CEL CONECT HZ1 1 CZ1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HG21 1 CGL CONECT HG22 1 CGL CONECT HG23 1 CGL CONECT HG24 1 CGM CONECT HG25 1 CGM CONECT HG26 1 CGM CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HD31 1 CDD CONECT HD32 1 CDN CONECT HE31 1 CED CONECT HE32 1 CEN CONECT HZ3 1 CZ3 CONECT HO3' 1 O3' CONECT HN4 1 N4 CONECT HA4 1 CA4 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HD41 1 CDE CONECT HD42 1 CDO CONECT HE41 1 CEE CONECT HE42 1 CEO CONECT HZ4 1 CZ4 CONECT HN5 1 N5 CONECT HA5 1 CA5 CONECT HB5 1 CB5 CONECT HG51 1 CGF CONECT HG52 1 CGF CONECT HG53 1 CGF CONECT HG54 1 CGG CONECT HG55 1 CGG CONECT HG56 1 CGG CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HD61 1 CDG CONECT HE61 1 CEG CONECT HE62 1 CEQ CONECT HD62 1 CDQ CONECT HZ6 1 CZ6 END HET PHP 106 HETNAM PHP (2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMINO)-ETHYL-PHOSPHINI HETNAM 2 PHP C ACID FORMUL PHP C42 H51 N4 O8 P1 RESIDUE PHQ 18 CONECT C1 3 O1 O2 CL1 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT CL1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 END HET PHQ 18 HETNAM PHQ benzyl chlorocarbonate FORMUL PHQ C8 H7 Cl1 O2 RESIDUE PHR 59 CONECT O2P 2 P H2P CONECT P 4 O2P O3P O1P O27 CONECT O3P 1 P CONECT O1P 2 P H1P CONECT O27 2 P C20 CONECT C20 4 O27 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C9 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O2 N3 CONECT O2 1 C4 CONECT N3 3 C4 C2 H3 CONECT C6 3 N5 O4 N7 CONECT O4 1 C6 CONECT N7 3 C6 C8 C10 CONECT C8 3 C9 N7 N1 CONECT N1 3 C8 C2 H1 CONECT C2 3 N3 N1 O1 CONECT O1 1 C2 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H2P 1 O2P CONECT H1P 1 O1P CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET PHR 59 HETNAM PHR 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL ) HETNAM 2 PHR HEXANE 1-PHOSPHATE FORMUL PHR C16 H27 N4 O11 P1 RESIDUE PHS 7 CONECT P 4 O1P O2P O3P HP1 CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HP1 1 P END HET PHS 7 HETNAM PHS PHOSPHONIC ACID FORMUL PHS H3 O3 P1 RESIDUE PHT 18 CONECT O8 1 C7 CONECT O9 2 C7 H9 CONECT C10 3 O11 O12 C2 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT C7 3 O8 O9 C3 CONECT C1 3 C2 C6 H1 CONECT C2 3 C10 C1 C3 CONECT C3 3 C7 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H9 1 O9 CONECT H12 1 O12 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET PHT 18 HETNAM PHT PHTHALIC ACID FORMUL PHT C8 H6 O4 RESIDUE PHU 18 CONECT C1 3 N1 N2 O1 CONECT C2 3 C3 C4 N1 CONECT C3 3 C2 C6 H3 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C7 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C5 C6 H7 CONECT N1 3 C1 C2 HN1 CONECT N2 3 C1 HN2 HN2A CONECT O1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 END HET PHU 18 HETSYN PHU Phenylurea HETNAM PHU 1-phenylurea FORMUL PHU C7 H8 N2 O1 RESIDUE PHV 85 CONECT C14 3 O14 O15 N13 CONECT O14 1 C14 CONECT O15 2 C14 C16 CONECT C16 4 O15 C41 H16 H16A CONECT C41 3 C16 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT C22 3 C23 C21 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C21 3 C22 C26 C12 CONECT C12 4 C21 C11 C31 H12 CONECT C11 4 C12 C10 N13 H11 CONECT C10 3 C11 O10 N9 CONECT O10 1 C10 CONECT N13 3 C14 C11 HN13 CONECT C31 3 C12 C36 C32 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C31 C33 H32 CONECT N9 3 C10 C8 C8C CONECT C8 4 N9 C7 C8A H8 CONECT C7 3 C8 O7 N6 CONECT O7 1 C7 CONECT C8A 4 C8 C8B H8A H8AA CONECT C8B 4 C8A C8C H8B H8BA CONECT C8C 4 N9 C8B H8C H8CA CONECT P 4 C5 OP1 OP2 OP3 CONECT C1 4 O2 H1 H1A H1B CONECT C2 4 O2 C3 H2 H2A CONECT O2 2 C1 C2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 P C4 N6 H5 CONECT N6 3 C7 C5 HN6 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H8 1 C8 CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8B 1 C8B CONECT H8BA 1 C8B CONECT H8C 1 C8C CONECT H8CA 1 C8C CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET PHV 85 HETNAM PHV N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[( HETNAM 2 PHV 1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide FORMUL PHV C33 H40 N3 O8 P1 RESIDUE PHW 106 CONECT C14 3 O14 O15 N13 CONECT O14 1 C14 CONECT O15 2 C14 C16 CONECT C16 4 O15 C41 H161 H162 CONECT C41 3 C16 C46 C42 CONECT C46 3 C41 C45 H46 CONECT C45 3 C46 C44 H45 CONECT C44 3 C45 C43 H44 CONECT C43 3 C44 C42 H43 CONECT C42 3 C41 C43 H42 CONECT C22 3 C23 C21 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C21 3 C22 C26 C12 CONECT C12 4 C21 C11 C31 H12 CONECT C11 4 C12 C10 N13 H11 CONECT C10 3 C11 O10 N9 CONECT O10 1 C10 CONECT N13 3 C14 C11 HN31 CONECT C31 3 C12 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT N9 3 C10 C8 C8C CONECT C8 4 N9 C7 C8A H8C CONECT C7 3 C8 O7 N6 CONECT O7 1 C7 CONECT C8A 4 C8 C8B H8A1 H8A2 CONECT C8B 4 C8A C8C H8B1 H8B2 CONECT C8C 4 N9 C8B H8C1 H8C2 CONECT OP1 2 P HOP1 CONECT OP4 2 P H50 CONECT OP3 2 P C61 CONECT C1 4 O2 HC11 HC12 HC13 CONECT C2 3 C3 O2 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 P N6 HC5 CONECT O2 2 C1 C2 CONECT C61 3 OP3 C411 C421 CONECT OP2 2 P C51 CONECT C51 3 OP2 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C51 C55 H56 CONECT N6 3 C7 C5 HN6 CONECT C411 3 C61 C451 H441 CONECT C421 3 C61 C431 H451 CONECT C431 3 C421 C441 H461 CONECT C441 3 C431 C451 H47 CONECT C451 3 C411 C441 H48 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN31 1 N13 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H8C 1 C8 CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT HOP1 1 OP1 CONECT H50 1 OP4 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT HN6 1 N6 CONECT H441 1 C411 CONECT H451 1 C421 CONECT H461 1 C431 CONECT H47 1 C441 CONECT H48 1 C451 END HET PHW 106 HETNAM PHW N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-{( HETNAM 2 PHW 1S,3E)-1-[dihydroxy(diphenoxy)-lambda~5~-phosphanyl]-4- HETNAM 3 PHW methoxybut-3-en-1-yl}-L-prolinamide FORMUL PHW C45 H48 N3 O9 P1 RESIDUE PHX 34 CONECT CAC 3 CAB CAN HAC CONECT CAB 3 CAC CAM HAB CONECT CAM 3 CAB CAQ HAM CONECT CAQ 3 CAM CAR HAQ CONECT CAR 3 CAQ CAN HAR CONECT CAN 3 CAC CAR CAO CONECT CAO 3 CAN NAD OAS CONECT NAD 2 CAO CAE CONECT OAS 2 CAO CAT CONECT CAT 3 OAS OAU CAE CONECT OAU 1 CAT CONECT CAE 3 NAD CAT CAF CONECT CAF 3 CAE NAG HAF CONECT NAG 3 CAF CAH HAG CONECT CAH 4 NAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 3 CAJ OAL OAP CONECT OAL 1 CAK CONECT OAP 2 CAK HAP CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAF 1 CAF CONECT HAG 1 NAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAP 1 OAP END HET PHX 34 HETNAM PHX 4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL HETNAM 2 PHX ]AMINO}BUTANOIC ACID FORMUL PHX C14 H14 N2 O4 RESIDUE PHY 31 CONECT C1 4 C2 N1 P1 H1 CONECT C2 4 C1 H21 H22 H23 CONECT C1' 4 C2' P1 H1'1 H1'2 CONECT C2' 4 C1' C3' C H2' CONECT C3' 4 C2' H3'1 H3'2 H3'3 CONECT C 3 C2' O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT N1 3 C1 HN11 HN12 CONECT P1 4 C1 C1' O1P O2P CONECT O1P 1 P1 CONECT O2P 2 P1 P2 CONECT P2 4 O2P O3P O4P O5P CONECT O3P 1 P2 CONECT O4P 2 P2 HO4P CONECT O5P 2 P2 HO5P CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT HO2 1 O2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO4P 1 O4P CONECT HO5P 1 O5P END HET PHY 31 HETNAM PHY 1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHOSPHORYL-PHOSPHINIC HETNAM 2 PHY ACID FORMUL PHY C6 H15 N1 O7 P2 RESIDUE PHZ 16 CONECT N1 3 N2 HN11 HN12 CONECT N2 3 N1 CG HN2 CONECT CG 3 N2 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET PHZ 16 HETNAM PHZ 1-PHENYLHYDRAZINE FORMUL PHZ C6 H8 N2 RESIDUE PI 6 CONECT P 4 O1 O2 O3 O4 CONECT O1 1 P CONECT O2 1 P CONECT O3 1 P CONECT O4 2 P HO4 CONECT HO4 1 O4 END HET PI 6 HETNAM PI HYDROGENPHOSPHATE ION FORMUL PI H1 O4 P1 2- RESIDUE PI0 74 CONECT C1 4 C4 C5 C3 H1 CONECT C2 3 C20 O2 N3 CONECT O3 1 S1 CONECT C4 4 C1 C6 H4 H4A CONECT C6 4 C4 H6 H6A H6B CONECT C7 3 C8 C12 H7 CONECT C9 4 S1 C8 H9 H9A CONECT C10 3 C12 C11 H10 CONECT C15 3 O1 N17 C5 CONECT C16 3 C17 C25 H16 CONECT C17 3 C16 C22 H17 CONECT C18 4 C19 C28 N17 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C2 C19 H20 H20A CONECT C23 3 C24 C22 H23 CONECT C24 3 C23 C25 H24 CONECT C26 3 C22 N1 N2 CONECT C28 3 C18 O30 N31 CONECT C32 4 N31 C25 H32 H32A CONECT O1 1 C15 CONECT N17 3 C15 C18 HN17 CONECT O30 1 C28 CONECT N31 3 C28 C32 HN31 CONECT C22 3 C17 C23 C26 CONECT C25 3 C16 C24 C32 CONECT N1 2 C26 HN1 CONECT O2 1 C2 CONECT N3 3 C2 HN3 HN3A CONECT N4 3 C5 S1 HN4 CONECT C5 4 C1 C15 N4 H5 CONECT C3 4 C1 H3 H3A H3B CONECT S1 4 O3 C9 N4 O4 CONECT O4 1 S1 CONECT C8 3 C7 C9 C13 CONECT C12 3 C7 C10 H12 CONECT C11 3 C10 C13 H11 CONECT C13 3 C8 C11 H13 CONECT N2 3 C26 HN2 HN2A CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN17 1 N17 CONECT HN31 1 N31 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN2 1 N2 CONECT HN2A 1 N2 END HET PI0 74 HETNAM PI0 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R,3R)-3-me HETNAM 2 PI0 thyl-2-(phenylmethylsulfonylamino)pentanoyl]amino]penta HETNAM 3 PI0 nediamide FORMUL PI0 C26 H36 N6 O5 S1 RESIDUE PI1 102 CONECT C1 4 C4 C23 H11 H12 CONECT C2 3 O3 C4 N5 CONECT O3 1 C2 CONECT C4 4 C1 C2 H41 H42A CONECT N5 3 C2 C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 O8 N13 CONECT O8 1 C7 CONECT C9 4 C6 C10 H91 H92 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 H121 H122 CONECT N13 3 C7 C14 H13 CONECT C14 4 N13 C15 C24 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C21 H18 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 O22 CONECT O22 2 C21 C23 CONECT C23 4 C1 O22 H231 H232 CONECT C24 4 C14 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 N27 H261 H262 CONECT N27 3 C26 C28 C33 CONECT C28 4 N27 C29 C31 H28 CONECT C29 3 C28 O30 N34 CONECT O30 1 C29 CONECT C31 4 C28 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 N27 C32 H331 H332 CONECT N34 3 C29 C35 H34 CONECT C35 4 N34 C36 C38 H35 CONECT C36 3 C35 O37 N42 CONECT O37 1 C36 CONECT C38 4 C35 C39 C40 H38 CONECT C39 4 C38 C41 H391 H392 CONECT C40 4 C38 H401 H402 H403 CONECT C41 4 C39 H411 H412 H413 CONECT N42 3 C36 C43 H42 CONECT C43 4 N42 C44 C46 H43 CONECT C44 3 C43 O45 N49 CONECT O45 1 C44 CONECT C46 4 C43 C47 C48 H46 CONECT C47 4 C46 H471 H472 H473 CONECT C48 4 C46 H481 H482 H483 CONECT N49 3 C44 H491 H492 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 N34 CONECT H35 1 C35 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H42 1 N42 CONECT H43 1 C43 CONECT H46 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 N49 CONECT H492 1 N49 END HET PI1 102 HETSYN PI1 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 1 HETNAM PI1 1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICY HETNAM 2 PI1 CLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-2-HY HETNAM 3 PI1 DROXY-ETHYL] -PYRROLIDINE-2-CARBOXYLIC ACID [1-(1-CARBA HETNAM 4 PI1 MOYL-2-METHYL-PROPYLCARBAMOYL) -2-METHYL-BUTYL]-AMIDE FORMUL PI1 C34 H53 N7 O8 RESIDUE PI2 68 CONECT C1 4 C4 C23 H11 H12 CONECT C2 3 O3 C4 N5 CONECT O3 1 C2 CONECT C4 4 C1 C2 H41 H42 CONECT N5 3 C2 C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 O8 N13 CONECT O8 1 C7 CONECT C9 4 C6 C10 H91 H92 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 H121 H122 CONECT N13 3 C7 C14 H13 CONECT C14 4 N13 C15 C24 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C21 H18 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 O22 CONECT O22 2 C21 C23 CONECT C23 4 C1 O22 H231 H232 CONECT C24 4 C14 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 N27 H261 H262 CONECT N27 3 C26 C28 H27 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET PI2 68 HETSYN PI2 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 2 HETNAM PI2 2-{11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL] -6,9-DI HETNAM 2 PI2 OXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA- 1(16),13 HETNAM 3 PI2 (17),14-TRIEN-8-YL}-ACETAMIDE FORMUL PI2 C23 H36 N4 O5 RESIDUE PI3 70 CONECT C1 4 C4 C22 H11 H12A CONECT C2 3 O3 C4 N5 CONECT O3 1 C2 CONECT C4 4 C1 C2 H41 H42 CONECT N5 3 C2 C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 O8 N12 CONECT O8 1 C7 CONECT C9 4 C6 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT N12 3 C7 C13 H12 CONECT C13 4 N12 C14 C23 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C20 H17 CONECT C18 3 C15 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C17 C19 O21 CONECT O21 2 C20 C22 CONECT C22 4 C1 O21 H221 H222 CONECT C23 4 C13 O24 C25 H23 CONECT O24 2 C23 H24 CONECT C25 4 C23 N26 H251 H252 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C31 H29 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 O24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET PI3 70 HETSYN PI3 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 3 HETNAM PI3 11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL]-8-ISOPROPY HETNAM 2 PI3 L-2-OXA-7,10- DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(1 HETNAM 3 PI3 7),14-TRIENE-6,9-DIONE FORMUL PI3 C24 H39 N3 O4 RESIDUE PI4 82 CONECT C1 4 C4 C23 H11 H12 CONECT C2 3 O3 C4 N5 CONECT O3 1 C2 CONECT C4 4 C1 C2 H41 H42 CONECT N5 3 C2 C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 O8 N13 CONECT O8 1 C7 CONECT C9 4 C6 C10 H91 H92 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 H121 H122 CONECT N13 3 C7 C14 H13 CONECT C14 4 N13 C15 C24 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C21 H18 CONECT C19 3 C16 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 O22 CONECT O22 2 C21 C23 CONECT C23 4 C1 O22 H231 H232 CONECT C24 4 C14 O25 C26 H24 CONECT O25 2 C24 H25 CONECT C26 4 C24 N27 H261 H262 CONECT N27 3 C26 C28 C32 CONECT C28 4 N27 C29 C33 H28 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 N27 C31 H321 H322 CONECT C33 3 C28 O34 N39 CONECT O34 1 C33 CONECT C35 4 C36 C37 C38 N39 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 4 C35 H381 H382 H383 CONECT N39 3 C33 C35 H39 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H39 1 N39 END HET PI4 82 HETSYN PI4 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 4 HETNAM PI4 1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICY HETNAM 2 PI4 CLO[11.2.2]HEPTADECA- 1(16),13(17),14-TRIEN-11-YL)-2-HY HETNAM 3 PI4 DROXY-ETHYL]-PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMI HETNAM 4 PI4 DE FORMUL PI4 C28 H43 N5 O6 RESIDUE PI5 102 CONECT C1 4 C2 C5 H11 H12 CONECT C2 4 C1 N6 H21 H22A CONECT C3 3 O4 C5 N6 CONECT O4 1 C3 CONECT C5 4 C1 C3 H51 H52 CONECT N6 3 C2 C3 C7 CONECT C7 4 N6 C8 C11 H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 3 C7 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 C22 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C21 H19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C19 C20 O25 CONECT C22 4 C14 C23 O24 H22 CONECT C23 4 C22 N26 H231 H232 CONECT O24 2 C22 H24 CONECT O25 2 C21 H25 CONECT N26 3 C23 C27 H26 CONECT C27 4 N26 C28 C37 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 C32 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C34 H31 CONECT C32 3 C29 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C31 C33 O35 CONECT O35 2 C34 C36 CONECT C36 4 O35 C49 H361 H362 CONECT C37 3 C27 O38 N39 CONECT O38 1 C37 CONECT N39 3 C37 C40 H39 CONECT C40 4 N39 C41 C43 H40 CONECT C41 3 C40 O42 N47 CONECT O42 1 C41 CONECT C43 4 C40 C44 C45 H43 CONECT C44 4 C43 C46 H441 H442 CONECT C45 4 C43 H451 H452 H453 CONECT C46 4 C44 H461 H462 H463 CONECT N47 3 C41 C48 H47 CONECT C48 4 N47 C49 H481 H482 CONECT C49 4 C36 C48 H491 H492 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H25 1 O25 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H39 1 N39 CONECT H40 1 C40 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H47 1 N47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 END HET PI5 102 HETSYN PI5 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 5 HETNAM PI5 N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11 HETNAM 2 PI5 .2.2]HEPTADECA-1(16),13(17),14- TRIEN-11-YLAMINO)-2-HYD HETNAM 3 PI5 ROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-METHYL-2- (2-OXO-PY HETNAM 4 PI5 RROLIDIN-1-YL)-BUTYRAMIDE FORMUL PI5 C37 H53 N5 O7 RESIDUE PI6 91 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 4 CA OXT CM HC CONECT OXT 2 C4 HOR CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C4 N1 HM2 HM3 CONECT N1 3 CM CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O N2 CONECT O 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 OH CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG11 CG2 HB CONECT CG11 4 CB2 CD12 HG12 HG13 CONECT CG2 4 CB2 HG21 HG22 HG23 CONECT CD12 4 CG11 HD12 HD13 HD14 CONECT OH 2 CZ1 C8 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 HA21 HA3 CONECT C7 4 CA3 C8 H89 H99 CONECT C8 4 OH C7 H14 H24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HC 1 C4 CONECT HOR 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM2 1 CM CONECT HM3 1 CM CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB 1 CB2 CONECT HG12 1 CG11 CONECT HG13 1 CG11 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD12 1 CD12 CONECT HD13 1 CD12 CONECT HD14 1 CD12 CONECT H3 1 N3 CONECT HA21 1 CA3 CONECT HA3 1 CA3 CONECT H14 1 C8 CONECT H24 1 C8 CONECT H89 1 C7 CONECT H99 1 C7 END HET PI6 91 HETSYN PI6 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 6 HETNAM PI6 [1-BENZYL-3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BIC HETNAM 2 PI6 YCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YLAMINO HETNAM 3 PI6 )-2-HYDROXY-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER FORMUL PI6 C33 H48 N4 O6 RESIDUE PI7 101 CONECT C1 4 C2 H11 H12A H13A CONECT C2 4 C1 C3 H21A H22 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 H5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 O8 N12 CONECT O8 1 C7 CONECT C9 4 C6 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT N12 3 C7 C13 H12 CONECT C13 4 N12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C18 C19 O24 CONECT C21 4 C13 C22 O23 H21 CONECT C22 4 C21 N25 H221 H222 CONECT O23 2 C21 H23 CONECT O24 2 C20 H24 CONECT N25 3 C22 C26 H25 CONECT C26 4 N25 C27 C36 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 C31 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C33 H30 CONECT C31 3 C28 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C30 C32 O34 CONECT O34 2 C33 C35 CONECT C35 4 O34 C48 H351 H352 CONECT C36 3 C26 O37 N38 CONECT O37 1 C36 CONECT N38 3 C36 C39 H38 CONECT C39 4 N38 C40 C42 H39 CONECT C40 3 C39 O41 N46 CONECT O41 1 C40 CONECT C42 4 C39 C43 C44 H42 CONECT C43 4 C42 C45 H431 H432 CONECT C44 4 C42 H441 H442 H443 CONECT C45 4 C43 H451 H452 H453 CONECT N46 3 C40 C47 H46 CONECT C47 4 N46 C48 H471 H472 CONECT C48 4 C35 C47 H481 H482 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 O23 CONECT H24 1 O24 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H38 1 N38 CONECT H39 1 C39 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H46 1 N46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 END HET PI7 101 HETSYN PI7 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 7 HETNAM PI7 N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11 HETNAM 2 PI7 .2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YAMINO)-2-HYDR HETNAM 3 PI7 OXY-1-(4-HYDROXY-BENZYL) -PROPYL]-3-METHYL-2-PROPIONYLA HETNAM 4 PI7 MINO-BUTYRAMIDE FORMUL PI7 C36 H53 N5 O7 RESIDUE PI8 105 CONECT N1 3 C2 C10 HN11 CONECT C2 4 N1 C1 C3 H21 CONECT C1 4 C2 O1 C9 H11 CONECT O1 2 C1 HO11 CONECT C9 4 C1 C8 H91 H92 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C4 3 C3 C5 H41 CONECT C7 3 C8 C6 H71 CONECT C5 3 C4 C6 H51 CONECT C6 3 C7 C5 H61 CONECT C11 4 C12 C10 C19 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H181 CONECT C14 3 C13 C15 H141 CONECT C17 3 C18 C16 H171 CONECT C15 3 C14 C16 H151 CONECT C16 3 C17 C15 H161 CONECT C10 3 N1 C11 O2 CONECT O2 1 C10 CONECT C19 4 C11 C20 H191 H192 CONECT O3 2 C20 HO31 CONECT C20 4 C19 O3 C21 H201 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 HN21 CONECT C22 4 N2 C23 C30 H221 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C29 3 C24 C28 H291 CONECT C28 3 C29 C27 H281 CONECT C27 3 C26 C28 O6 CONECT O6 2 C27 C41 CONECT C30 3 C22 O4 N3 CONECT O4 1 C30 CONECT N3 3 C30 C31 HN31 CONECT C31 4 N3 C32 C36 H311 CONECT C32 4 C31 C33 C34 H321 CONECT C33 4 C32 H331 H332 H333 CONECT C34 4 C32 C35 H341 H342 CONECT C35 4 C34 H351 H352 H353 CONECT C36 3 C31 O5 N4 CONECT O5 1 C36 CONECT N4 3 C36 C37 H41N CONECT C37 4 N4 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 O6 C40 H411 H412 CONECT HN11 1 N1 CONECT H21 1 C2 CONECT H11 1 C1 CONECT HO11 1 O1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H41 1 C4 CONECT H71 1 C7 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H141 1 C14 CONECT H171 1 C17 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HO31 1 O3 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN21 1 N2 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H291 1 C29 CONECT H281 1 C28 CONECT HN31 1 N3 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H41N 1 N4 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 END HET PI8 105 HETSYN PI8 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 8 HETNAM PI8 N-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-DIAZ HETNAM 2 PI8 ABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-BENZYL HETNAM 3 PI8 -(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)-INDANE HETNAM 4 PI8 AMIDE FORMUL PI8 C41 H54 N4 O6 RESIDUE PI9 91 CONECT C4 4 C5 C3 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 O1 N1 CONECT O1 1 C6 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT N1 3 C6 C7 HN11 CONECT C7 4 N1 C8 C11 H71 CONECT C8 4 C7 C10 C9 H81 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H91 H92 H93 CONECT C11 3 C7 O2 N2 CONECT O2 1 C11 CONECT N2 3 C11 C12 HN21 CONECT C12 4 N2 C13 C20 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C19 3 C14 C18 H191 CONECT C18 3 C19 C17 H181 CONECT C17 3 C16 C18 O3 CONECT O3 2 C17 C1 CONECT C1 4 C2 O3 H11 H12 CONECT C20 4 C12 O4 C21 H20 CONECT O4 2 C20 HO4 CONECT C21 4 C20 N3 H211 H212 CONECT N3 3 C21 C22 S CONECT C22 4 N3 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C26 C25 H241 CONECT C26 4 C24 H261 H262 H263 CONECT C25 4 C24 H251 H252 H253 CONECT S 4 N3 O6 O5 C27 CONECT O6 1 S CONECT O5 1 S CONECT C27 3 S C32 C28 CONECT C32 3 C27 C31 H321 CONECT C28 3 C27 C29 H281 CONECT C31 3 C32 C30 H311 CONECT C29 3 C28 C30 H291 CONECT C30 3 C31 C29 N4 CONECT N4 3 C30 HN41 HN42 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN11 1 N1 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN21 1 N2 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H191 1 C19 CONECT H181 1 C18 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H20 1 C20 CONECT HO4 1 O4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H321 1 C32 CONECT H281 1 C28 CONECT H311 1 C31 CONECT H291 1 C29 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET PI9 91 HETNAM PI9 (10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENESULFON HETNAM 2 PI9 YL-1''-AMINO-3''-METHYLBUTYL)ETHYL]-8,11-DIOXO-10-ISOPR HETNAM 3 PI9 OPYL-2-OXA-9,12-DIAZABICYCLO [13.2.2]NONADECA-15,17,18- HETNAM 4 PI9 TRIENE FORMUL PI9 C32 H48 N4 O6 S1 RESIDUE PIA 36 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT N3 3 C1 C2 CA3 CONECT C2 3 N3 O2 CA2 CONECT O2 1 C2 CONECT CA2 3 N2 C2 CB2 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 O31 CONECT O3 1 C3 CONECT CB2 3 CA2 CG2 HB2 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT O31 2 C3 HO' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HO' 1 O31 END HET PIA 36 HETNAM PIA [(4Z)-2-[(1S)-1-aminoethyl]-4-(4-hydroxybenzylidene)-5- HETNAM 2 PIA oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid FORMUL PIA C14 H15 N3 O4 RESIDUE PIB 67 CONECT C1 4 C2 C6 O1 HC1 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C1 C5 O6 HC6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 P3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT P1 4 O1 O11 O12 O13 CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O13 2 P1 C7 CONECT P3 4 O3 O31 O32 O33 CONECT O31 2 P3 HO31 CONECT O32 1 P3 CONECT O33 2 P3 HO33 CONECT C7 4 O13 C8 HC71 HC72 CONECT C8 4 C7 C9 O14 HC8 CONECT C9 4 C8 O15 HC91 HC92 CONECT C10 3 C11 O15 O16 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C15 O14 O17 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT O14 2 C8 C14 CONECT O15 2 C9 C10 CONECT O16 1 C10 CONECT O17 1 C14 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HO11 1 O11 CONECT HO31 1 O31 CONECT HO33 1 O33 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET PIB 67 HETSYN PIB D-MYO-PHOSPHATIDYLINOSITOL 3-PHOSPHATED (+)-SN-1,2-DI-O HETSYN 2 PIB -BUTANOYLGLYCERYL,3-O-PHOSPHO HETNAM PIB 2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(P HETNAM 2 PIB HOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL HETNAM 3 PIB BUTANOATE FORMUL PIB C17 H32 O16 P2 RESIDUE PIC 29 CONECT C1 4 C2 F1 F2 P CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 HC3 CONECT C7 3 C8 C12 C6 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 C5 CONECT C11 3 C2 C10 HC11 CONECT C12 3 C7 O1 O2 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C10 C4 C6 CONECT C6 3 C7 C5 HC6 CONECT O1 2 C12 HO1 CONECT O2 1 C12 CONECT F1 1 C1 CONECT F2 1 C1 CONECT P 4 C1 OP1 OP2 OP3 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT HC3 1 C3 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC11 1 C11 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HO1 1 O1 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 END HET PIC 29 HETNAM PIC 6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC HETNAM 2 PIC ACID FORMUL PIC C12 H9 F2 O5 P1 RESIDUE PID 96 CONECT C1 4 C2 C6 CM1 O1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 O2 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 CM2 CM3 CONECT C6 4 C1 C5 C7 O1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 O3 O4 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 O4 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CM4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CM5 CONECT C22 3 C21 C23 H22 CONECT C23 2 C22 C24 CONECT C24 3 C23 C25 C29 CONECT C25 4 C24 C26 CM6 CM7 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 O6 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C24 C28 CM8 O5 CONECT C30 3 C31 O6 O7 CONECT C31 4 C30 H311 H312 H313 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C5 HM21 HM22 HM23 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT CM4 4 C14 HM41 HM42 HM43 CONECT CM5 4 C21 HM51 HM52 HM53 CONECT CM6 4 C25 HM61 HM62 HM63 CONECT CM7 4 C25 HM71 HM72 HM73 CONECT CM8 4 C29 HM81 HM82 HM83 CONECT O1 2 C1 C6 CONECT O2 2 C3 HO2 CONECT O3 1 C10 CONECT O4 2 C10 C12 CONECT O5 2 C29 HO5 CONECT O6 2 C27 C30 CONECT O7 1 C30 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT HO2 1 O2 CONECT HO5 1 O5 END HET PID 96 HETNAM PID PERIDININ FORMUL PID C39 H50 O7 RESIDUE PIE 137 CONECT P 4 O11 O12 O13 O14 CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 1 P CONECT O14 2 P C5' CONECT C1 4 O11 C2 H11 H12 CONECT C2 4 C1 C3 O21 H21 CONECT C3 4 C2 O31 H31 H32 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C47 H291 CONECT C47 3 C29 C48 H471 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C1' 4 C2' C6' O1' H1'1 CONECT C2' 4 C1' C3' O2' H2'1 CONECT C3' 4 C2' C4' O3' H3'1 CONECT C4' 4 C3' C5' O4' H4'1 CONECT C5' 4 O14 C4' C6' H5'1 CONECT C6' 4 C1' C5' O6' H6'1 CONECT O1' 2 C1' HO11 CONECT O2' 2 C2' HO21 CONECT O3' 2 C3' HO31 CONECT O4' 2 C4' HO41 CONECT O6' 2 C6' HO61 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C54 H551 H552 H553 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 H461 H462 H453 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H471 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H5'1 1 C5' CONECT H6'1 1 C6' CONECT HO11 1 O1' CONECT HO21 1 O2' CONECT HO31 1 O3' CONECT HO41 1 O4' CONECT HO61 1 O6' CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H453 1 C46 END HET PIE 137 HETNAM PIE 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL FORMUL PIE C43 H80 O13 P1 1- RESIDUE PIF 91 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT P1 4 O1 O11 O12 O13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 O41 O42 O43 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT C7 4 C8 O13 H7 H7A CONECT C8 4 C7 C9 O14 H8 CONECT C9 4 C8 O15 H9 H9A CONECT C10 3 C11 O15 O16 CONECT C11 4 C10 C12 H11 H11A CONECT O11 1 P1 CONECT C12 4 C11 C13 H12 H12A CONECT O12 2 P1 HO12 CONECT C13 4 C12 C14 H13 H13A CONECT O13 2 P1 C7 CONECT C14 4 C13 C15 H14 H14A CONECT O14 2 C8 C18 CONECT C15 4 C14 C16 H15 H15A CONECT O15 2 C9 C10 CONECT C16 4 C15 C17 H16 H16A CONECT O16 1 C10 CONECT C17 4 C16 H17 H17A H17B CONECT O17 1 C18 CONECT C18 3 O14 O17 C19 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT O41 2 P4 HO41 CONECT O42 2 P4 HO42 CONECT O43 1 P4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HO41 1 O41 CONECT HO42 1 O42 END HET PIF 91 HETSYN PIF L-ALPHA-D-MYOPHOSPHATIDYLINOSITOL 4-PHOSPHATE, D(+)SN1, HETSYN 2 PIF 2DI-O-OCTANOYLGLYCERYL HETNAM PIF (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetra HETNAM 2 PIF hydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}p HETNAM 3 PIF ropane-1,2-diyl dioctanoate FORMUL PIF C25 H48 O16 P2 RESIDUE PIG 24 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 C5 CONECT C5 4 O3 C6 H51 H52 CONECT C6 4 C5 O4 H61 H62 CONECT O4 2 C6 HO4 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO4 1 O4 END HET PIG 24 HETNAM PIG 2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL FORMUL PIG C6 H14 O4 RESIDUE PIH 12 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 I6 CONECT I6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET PIH 12 HETNAM PIH IODOPHENYL FORMUL PIH C6 H5 I1 RESIDUE PII 137 CONECT OI1 2 P1 CI1 CONECT P1 4 OI1 O11 O13 O12 CONECT O11 2 P1 H11 CONECT O13 1 P1 CONECT O12 2 P1 C21 CONECT C21 4 O12 C24 H211 H212 CONECT C24 4 C21 O29 C25 H24 CONECT O29 2 C24 CO9 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 CO6 CONECT CO9 3 O29 OC9 CR1 CONECT OC9 1 CO9 CONECT CO6 3 O26 OC6 CL1 CONECT OC6 1 CO6 CONECT CR1 4 CO9 CR2 HR11 HR12 CONECT CR2 4 CR1 CR3 HR21 HR22 CONECT CL1 4 CO6 CL2 HL11 HL12 CONECT CL2 4 CL1 CL3 HL21 HL22 CONECT CR3 4 CR2 CR4 HR31 HR32 CONECT CR4 4 CR3 CR5 HR41 HR42 CONECT CR5 4 CR4 CR6 HR51 HR52 CONECT CR6 4 CR5 CR7 HR61 HR62 CONECT CR7 4 CR6 CR8 HR71 HR72 CONECT CR8 4 CR7 CR9 HR81 HR82 CONECT CR9 4 CR8 CRA HR91 HR92 CONECT CRA 4 CR9 CRB HC' HF CONECT CRB 4 CRA CRC HG HG1 CONECT CRC 4 CRB CRD HH HH1 CONECT CRD 4 CRC CRE HI HJ CONECT CRE 4 CRD CRF HK HL CONECT CRF 4 CRE CRG HM HN CONECT CRG 4 CRF HO HP HQ CONECT CL3 4 CL2 CL4 HL31 HL32 CONECT CL4 4 CL3 CL5 HL41 HL42 CONECT CL5 4 CL4 CL6 HL51 HL52 CONECT CL6 4 CL5 CL7 HL61 HL62 CONECT CL7 4 CL6 CL8 HL71 HL72 CONECT CL8 4 CL7 CL9 HL81 HL82 CONECT CL9 4 CL8 CLA HL91 HL92 CONECT CLA 4 CL9 CLB HR HS CONECT CLB 4 CLA CLC HT HU CONECT CLC 4 CLB CLD HV HW CONECT CLD 4 CLC CLE HX1 HX2 CONECT CLE 4 CLD CLF HY1 HY2 CONECT CLF 4 CLE HZ1 HZ2 HZ3 CONECT CI1 4 OI1 CI2 CI6 HI1 CONECT CI2 4 CI1 CI3 OI2 HI2 CONECT CI3 4 CI2 CI4 OI3 HI3 CONECT CI4 4 CI3 CI5 OI4 HI4 CONECT CI5 4 CI4 CI6 OI5 HI5 CONECT CI6 4 CI1 CI5 OI6 HI6 CONECT OI2 2 CI2 HA CONECT OI3 2 CI3 HB CONECT OI4 2 CI4 HC CONECT OI5 2 CI5 HD CONECT OI6 2 CI6 HE CONECT H11 1 O11 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HR11 1 CR1 CONECT HR12 1 CR1 CONECT HR21 1 CR2 CONECT HR22 1 CR2 CONECT HL11 1 CL1 CONECT HL12 1 CL1 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HR31 1 CR3 CONECT HR32 1 CR3 CONECT HR41 1 CR4 CONECT HR42 1 CR4 CONECT HR51 1 CR5 CONECT HR52 1 CR5 CONECT HR61 1 CR6 CONECT HR62 1 CR6 CONECT HR71 1 CR7 CONECT HR72 1 CR7 CONECT HR81 1 CR8 CONECT HR82 1 CR8 CONECT HR91 1 CR9 CONECT HR92 1 CR9 CONECT HC' 1 CRA CONECT HF 1 CRA CONECT HG 1 CRB CONECT HG1 1 CRB CONECT HH 1 CRC CONECT HH1 1 CRC CONECT HI 1 CRD CONECT HJ 1 CRD CONECT HK 1 CRE CONECT HL 1 CRE CONECT HM 1 CRF CONECT HN 1 CRF CONECT HO 1 CRG CONECT HP 1 CRG CONECT HQ 1 CRG CONECT HL31 1 CL3 CONECT HL32 1 CL3 CONECT HL41 1 CL4 CONECT HL42 1 CL4 CONECT HL51 1 CL5 CONECT HL52 1 CL5 CONECT HL61 1 CL6 CONECT HL62 1 CL6 CONECT HL71 1 CL7 CONECT HL72 1 CL7 CONECT HL81 1 CL8 CONECT HL82 1 CL8 CONECT HL91 1 CL9 CONECT HL92 1 CL9 CONECT HR 1 CLA CONECT HS 1 CLA CONECT HT 1 CLB CONECT HU 1 CLB CONECT HV 1 CLC CONECT HW 1 CLC CONECT HX1 1 CLD CONECT HX2 1 CLD CONECT HY1 1 CLE CONECT HY2 1 CLE CONECT HZ1 1 CLF CONECT HZ2 1 CLF CONECT HZ3 1 CLF CONECT HI1 1 CI1 CONECT HI2 1 CI2 CONECT HI3 1 CI3 CONECT HI4 1 CI4 CONECT HI5 1 CI5 CONECT HI6 1 CI6 CONECT HA 1 OI2 CONECT HB 1 OI3 CONECT HC 1 OI4 CONECT HD 1 OI5 CONECT HE 1 OI6 END HET PII 137 HETNAM PII 2-[(HYDROXY{[(2R,3R,5S,6R)-2,3,4,5,6-PENTAHYDROXYCYCLOH HETNAM 2 PII EXYL]OXY}PHOSPHORYL)OXY]-1-[(PALMITOYLOXY)METHYL]ETHYL HETNAM 3 PII HEPTADECANOATE FORMUL PII C42 H81 O13 P1 RESIDUE PIK 144 CONECT P1 4 O11 O12 O13 O1 CONECT O11 1 P1 CONECT O12 2 P1 H1 CONECT O13 2 P1 C7 CONECT CBG 4 CBF H2 H3 H4 CONECT CBF 4 CBG CBE H5 H6 CONECT CBE 4 CBF CBD H7 H8 CONECT CBD 4 CBE CBC H9 H10 CONECT CBC 4 CBD CBB H11 H12 CONECT CBB 4 CBC CBA H13 H14 CONECT CBA 4 CBB CB9 H15 H16 CONECT CB9 4 CBA CB8 H17 H18 CONECT CB8 4 CB9 CB7 H19 H20 CONECT CB7 4 CB8 CB6 H21 H22 CONECT CB6 4 CB7 CB5 H23 H24 CONECT CB5 4 CB6 CB4 H25 H26 CONECT CB4 4 CB5 CB3 H27 H28 CONECT CB3 4 CB4 CB2 H29 H30 CONECT CB2 4 CB3 CB1 H31 H32 CONECT CB1 3 CB2 OB2 OB1 CONECT OB2 1 CB1 CONECT OB1 2 CB1 C8 CONECT C8 4 OB1 C7 C9 H33 CONECT C7 4 O13 C8 H34 H35 CONECT C1 4 C2 C6 O1 H36 CONECT C2 4 C1 C3 O2 H37 CONECT C3 4 C2 C4 O3 H38 CONECT C4 4 C3 C5 O4 H39 CONECT C5 4 C4 C6 O5 H40 CONECT C6 4 C1 C5 O6 H41 CONECT O1 2 P1 C1 CONECT O2 2 C2 H42 CONECT O3 2 C3 H43 CONECT O4 2 C4 P4 CONECT O5 2 C5 P5 CONECT O6 2 C6 H44 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 H45 CONECT O43 2 P4 H46 CONECT P5 4 O5 O51 O52 O53 CONECT O51 2 P5 H47 CONECT O52 2 P5 H48 CONECT O53 1 P5 CONECT C9 4 C8 OA1 H49 H50 CONECT OA1 2 C9 CA1 CONECT CA1 3 OA1 OA2 CA2 CONECT OA2 1 CA1 CONECT CA2 4 CA1 CA3 H51 H52 CONECT CA3 4 CA2 CA4 H53 H54 CONECT CA4 4 CA3 CA5 H55 H56 CONECT CA5 4 CA4 CA6 H57 H58 CONECT CA6 4 CA5 CA7 H59 H60 CONECT CA7 4 CA6 CA8 H61 H62 CONECT CA8 4 CA7 CA9 H63 H64 CONECT CA9 4 CA8 CAA H65 H66 CONECT CAA 4 CA9 CAB H67 H68 CONECT CAB 4 CAA CAC H69 H70 CONECT CAC 4 CAB CAD H71 H72 CONECT CAD 4 CAC CAE H73 H74 CONECT CAE 4 CAD CAF H75 H76 CONECT CAF 4 CAE CAG H77 H78 CONECT CAG 4 CAF H79 H80 H81 CONECT H1 1 O12 CONECT H2 1 CBG CONECT H3 1 CBG CONECT H4 1 CBG CONECT H5 1 CBF CONECT H6 1 CBF CONECT H7 1 CBE CONECT H8 1 CBE CONECT H9 1 CBD CONECT H10 1 CBD CONECT H11 1 CBC CONECT H12 1 CBC CONECT H13 1 CBB CONECT H14 1 CBB CONECT H15 1 CBA CONECT H16 1 CBA CONECT H17 1 CB9 CONECT H18 1 CB9 CONECT H19 1 CB8 CONECT H20 1 CB8 CONECT H21 1 CB7 CONECT H22 1 CB7 CONECT H23 1 CB6 CONECT H24 1 CB6 CONECT H25 1 CB5 CONECT H26 1 CB5 CONECT H27 1 CB4 CONECT H28 1 CB4 CONECT H29 1 CB3 CONECT H30 1 CB3 CONECT H31 1 CB2 CONECT H32 1 CB2 CONECT H33 1 C8 CONECT H34 1 C7 CONECT H35 1 C7 CONECT H36 1 C1 CONECT H37 1 C2 CONECT H38 1 C3 CONECT H39 1 C4 CONECT H40 1 C5 CONECT H41 1 C6 CONECT H42 1 O2 CONECT H43 1 O3 CONECT H44 1 O6 CONECT H45 1 O42 CONECT H46 1 O43 CONECT H47 1 O51 CONECT H48 1 O52 CONECT H49 1 C9 CONECT H50 1 C9 CONECT H51 1 CA2 CONECT H52 1 CA2 CONECT H53 1 CA3 CONECT H54 1 CA3 CONECT H55 1 CA4 CONECT H56 1 CA4 CONECT H57 1 CA5 CONECT H58 1 CA5 CONECT H59 1 CA6 CONECT H60 1 CA6 CONECT H61 1 CA7 CONECT H62 1 CA7 CONECT H63 1 CA8 CONECT H64 1 CA8 CONECT H65 1 CA9 CONECT H66 1 CA9 CONECT H67 1 CAA CONECT H68 1 CAA CONECT H69 1 CAB CONECT H70 1 CAB CONECT H71 1 CAC CONECT H72 1 CAC CONECT H73 1 CAD CONECT H74 1 CAD CONECT H75 1 CAE CONECT H76 1 CAE CONECT H77 1 CAF CONECT H78 1 CAF CONECT H79 1 CAG CONECT H80 1 CAG CONECT H81 1 CAG END HET PIK 144 HETSYN PIK PI(4,5)P2 dipalmitoyl (16:0,16:0) HETNAM PIK (2S)-3-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydr HETNAM 2 PIK oxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy} HETNAM 3 PIK propane-1,2-diyl dihexadecanoate FORMUL PIK C41 H81 O19 P3 RESIDUE PIL 43 CONECT CL25 1 C24 CONECT C24 3 CL25 C23 C18 CONECT C23 3 C24 N22 H23 CONECT N22 2 C23 C21 CONECT C21 3 N22 C19 H21 CONECT C19 3 C21 CL20 C18 CONECT CL20 1 C19 CONECT C18 3 C24 C19 N16 CONECT N16 3 C18 C15 H16 CONECT C15 3 N16 O17 C14 CONECT O17 1 C15 CONECT C14 3 C15 C13 C1 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C9 H12 CONECT C9 3 C12 O10 C2 CONECT O10 2 C9 C11 CONECT C11 4 O10 H111 H112 H113 CONECT C2 3 C9 C1 O3 CONECT C1 3 C14 C2 H1 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 C8 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C4 C7 H81 H82 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H16 1 N16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET PIL 43 HETSYN PIL PICLAMILAST HETNAM PIL 3-(CYCLOPENTYLOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-METHO HETNAM 2 PIL XYBENZAMIDE FORMUL PIL C18 H18 Cl2 N2 O3 RESIDUE PIM 19 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET PIM 19 HETNAM PIM 4-PHENYL-1H-IMIDAZOLE FORMUL PIM C9 H8 N2 RESIDUE PIN 36 CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 N1 H21 H22 CONECT N1 3 C2 C3 C4 CONECT C3 4 N1 C4' H31 H32 CONECT C4 4 N1 C3' H41 H42 CONECT C1' 4 C2' S1' H1'1 H1'2 CONECT C2' 4 C1' N1' H2'1 H2'2 CONECT N1' 3 C2' C3' C4' CONECT C3' 4 C4 N1' H3'1 H3'2 CONECT C4' 4 C3 N1' H4'1 H4'2 CONECT S1 4 C1 O1 O2 O3 CONECT S1' 4 C1' O1' O2' O3' CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT O1' 1 S1' CONECT O2' 1 S1' CONECT O3' 2 S1' HO3' CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HO3 1 O3 CONECT HO3' 1 O3' END HET PIN 36 HETSYN PIN PIPES; 1,4-PIPERAZINEDIETHANESULFONIC ACID HETNAM PIN PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID) FORMUL PIN C8 H18 N2 O6 S2 RESIDUE PIO 96 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT P1 4 O1 O11 O12 O13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 O41 O42 O43 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 P5 CONECT P5 4 O5 O51 O52 O53 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT O11 2 P1 H11 CONECT O12 1 P1 CONECT O13 2 P1 C1C CONECT C1A 3 O1A C2A O2C CONECT O1A 1 C1A CONECT C1B 3 O1B C2B O3C CONECT O1B 1 C1B CONECT C1C 4 O13 C2C H1C H1CA CONECT C2A 4 C1A C3A H2A H2AA CONECT C2B 4 C1B C3B H2B H2BA CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C1A C2C CONECT C3A 4 C2A C4A H3A H3AA CONECT C3B 4 C2B C4B H3B H3BA CONECT C3C 4 C2C O3C H3C H3CA CONECT O3C 2 C1B C3C CONECT O41 2 P4 H41 CONECT O42 1 P4 CONECT O43 2 P4 H43 CONECT C4A 4 C3A C5A H4A H4AA CONECT C4B 4 C3B C5B H4B H4BA CONECT O51 2 P5 H51 CONECT O52 2 P5 H52 CONECT O53 1 P5 CONECT C5A 4 C4A C6A H5A H5AA CONECT C5B 4 C4B C6B H5B H5BA CONECT C6A 4 C5A C7A H6A H6AA CONECT C6B 4 C5B C7B H6B H6BA CONECT C7A 4 C6A C8A H7A H7AA CONECT C7B 4 C6B C8B H7B H7BA CONECT C8A 4 C7A H8A H8AA H8AB CONECT C8B 4 C7B H8B H8BA H8BB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H2AA 1 C2A CONECT H3AA 1 C3A CONECT H4AA 1 C4A CONECT H5AA 1 C5A CONECT H6AA 1 C6A CONECT H7AA 1 C7A CONECT H8AA 1 C8A CONECT H8AB 1 C8A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT H2BA 1 C2B CONECT H3BA 1 C3B CONECT H4BA 1 C4B CONECT H5BA 1 C5B CONECT H6BA 1 C6B CONECT H7BA 1 C7B CONECT H8BA 1 C8B CONECT H8BB 1 C8B CONECT H2C 1 C2C CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT H41 1 O41 CONECT H43 1 O43 CONECT H51 1 O51 CONECT H52 1 O52 CONECT H11 1 O11 END HET PIO 96 HETSYN PIO dioctanoyl l-alpha-phosphatidyl-d-myo-inositol 4,5-diph HETSYN 2 PIO osphate HETNAM PIO [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2, HETNAM 2 PIO 3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-ph HETNAM 3 PIO osphoryl]oxy-propyl] octanoate FORMUL PIO C25 H49 O19 P3 RESIDUE PIP 17 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET PIP 17 HETNAM PIP PIPERIDINE FORMUL PIP C5 H11 N1 RESIDUE PIQ 29 CONECT N 3 C2 HN1 HN2 CONECT C2 3 N N1 N3 CONECT N1 3 C2 C7A CM CONECT C7A 3 N1 C7 C3A CONECT C7 3 C7A C6 H7 CONECT C6 3 C7 C1' C5 CONECT C1' 3 C6 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N3 2 C2 C3A CONECT CM 4 N1 HM1 HM2 HM3 CONECT C3A 3 C7A N3 N4 CONECT N4 2 C3A C5 CONECT C5 3 C6 N4 H5 CONECT HN1 1 N CONECT HN2 1 N CONECT H7 1 C7 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H5 1 C5 END HET PIQ 29 HETNAM PIQ 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE FORMUL PIQ C13 H12 N4 RESIDUE PIR 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C1' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 HN51 HN52 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C2 C2' N4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' N4' C5' H4' CONECT N4' 3 C1' C4' HN4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HN4' 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET PIR 32 HETNAM PIR 2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL FORMUL PIR C11 H16 N2 O3 RESIDUE PIS 12 CONECT P1 4 O1 O2 O3 O5 CONECT O1 2 P1 P2 CONECT P2 4 O1 S1 O4 O6 CONECT S1 1 P2 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O4 2 P2 HO4 CONECT O5 1 P1 CONECT O6 1 P2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET PIS 12 HETSYN PIS THIOPYROPHOSPHATE HETNAM PIS TRIHYDROGEN THIODIPHOSPHATE FORMUL PIS H3 O6 P2 S1 1- RESIDUE PIT 30 CONECT C1 3 C2 C6 O3 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 OAD CONECT C12 3 C11 C13 O1 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O1 2 C12 H1 CONECT O2 2 C3 HA CONECT O3 2 C1 H3 CONECT OAD 2 C11 HAD CONECT H3 1 O3 CONECT H6 1 C6 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H1 1 O1 CONECT HAD 1 OAD END HET PIT 30 HETSYN PIT 4-[(E)-2-(3,5-DIHYDROXYPHENYL)ETHENYL]BENZENE-1,2-DIOL HETNAM PIT PICEATANNOL FORMUL PIT C14 H12 O4 RESIDUE PIU 42 CONECT S1 4 O1 O2 N1 C5 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 C6 C2 H1 CONECT C3 3 C4 C2 H3 CONECT C4 3 C3 C5 H4 CONECT C6 3 C1 C5 H6 CONECT C2 3 C1 C3 C15 CONECT C5 3 S1 C4 C6 CONECT C15 4 C2 C16 H151 H152 CONECT C16 4 C15 N2 H161 H162 CONECT N2 3 C16 C10 C11 CONECT C7 3 C11 C8 H7 CONECT C9 3 C10 C8 H9 CONECT C10 3 N2 C9 C14 CONECT C11 3 N2 C7 C13 CONECT C8 3 C7 C9 C12 CONECT C12 4 C8 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C10 H141 H142 H143 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET PIU 42 HETSYN PIU 1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM HETNAM PIU 1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-2,4,6-TRIMETHYLPYR HETNAM 2 PIU IDINIUM FORMUL PIU C16 H21 N2 O2 S1 1+ RESIDUE PIV 17 CONECT CT 4 C1 C2 C3 C CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT C 3 CT O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO2 1 O2 END HET PIV 17 HETNAM PIV PIVALIC ACID FORMUL PIV C5 H10 O2 RESIDUE PIW 19 CONECT N1 3 C2 C5 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 3 N1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET PIW 19 HETNAM PIW 1-phenyl-1H-imidazole FORMUL PIW C9 H8 N2 RESIDUE PIX 46 CONECT O9 1 C8 CONECT C8 3 O9 N3 OXT CONECT N3 3 C8 C2 C4 CONECT C2 4 N3 C1 H21C H22C CONECT C1 4 C2 C6 H11C H12C CONECT C4 4 N3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C1 C5 C7 H6 CONECT C7 4 C6 C12 H71C H72C CONECT C12 3 C7 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C17 3 C12 C16 H17 CONECT C16 3 C15 C17 O18 CONECT O18 2 C16 C19 CONECT C19 3 O18 C20 N24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C24 H21 CONECT N24 2 C19 C23 CONECT C23 3 N24 C24 H23 CONECT C24 3 C21 C23 C25 CONECT C25 4 C24 F28 F26 F27 CONECT F28 1 C25 CONECT F26 1 C25 CONECT F27 1 C25 CONECT OXT 2 C8 HOT CONECT HOT 1 OXT CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H6 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 END HET PIX 46 HETNAM PIX 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piper HETNAM 2 PIX idine-1-carboxylic acid FORMUL PIX C19 H19 F3 N2 O3 RESIDUE PIY 19 CONECT N1 3 C2 C4 HN1 CONECT C2 3 N1 N3 C6 CONECT N3 2 C2 C5 CONECT C4 3 N1 C5 H4 CONECT C5 3 N3 C4 H5 CONECT C6 3 C2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN1 1 N1 END HET PIY 19 HETNAM PIY 2-phenyl-1H-imidazole FORMUL PIY C9 H8 N2 RESIDUE PIZ 149 CONECT CBG 4 CBF H1 H2 H3 CONECT CBF 4 CBG CBE H4 H5 CONECT CBE 4 CBF CBD H6 H7 CONECT CBD 4 CBE CBC H8 H9 CONECT CBC 4 CBD CBB H10 H11 CONECT CBB 4 CBC CBA H12 H13 CONECT CBA 4 CBB CB9 H14 H15 CONECT CB9 4 CBA CB8 H16 H17 CONECT CB8 4 CB9 CB7 H18 H19 CONECT CB7 4 CB8 CB6 H20 H21 CONECT CB6 4 CB7 CB5 H22 H23 CONECT CB5 4 CB6 CB4 H24 H25 CONECT CB4 4 CB5 CB3 H26 H27 CONECT CB3 4 CB4 CB2 H28 H29 CONECT CB2 4 CB3 CB1 H30 H31 CONECT CB1 3 CB2 OB2 OB1 CONECT OB2 1 CB1 CONECT OB1 2 CB1 C7 CONECT C7 4 OB1 C8 C9 H32 CONECT C8 4 C7 O13 H33 H34 CONECT O13 2 C8 P1 CONECT P1 4 O13 O12 O11 O1 CONECT O12 1 P1 CONECT O11 2 P1 H35 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 C6 H36 CONECT C2 4 C1 O2 C3 H37 CONECT O2 2 C2 H38 CONECT C3 4 C2 O3 C4 H39 CONECT O3 2 C3 P3 CONECT P3 4 O3 O31 O32 O33 CONECT O31 2 P3 H40 CONECT O32 2 P3 H41 CONECT O33 1 P3 CONECT C4 4 C3 O4 C5 H42 CONECT O4 2 C4 P4 CONECT P4 4 O4 O41 O42 O43 CONECT O41 2 P4 H43 CONECT O42 2 P4 H44 CONECT O43 1 P4 CONECT C5 4 C4 O5 C6 H45 CONECT O5 2 C5 P5 CONECT P5 4 O5 O51 O52 O53 CONECT O51 2 P5 H46 CONECT O52 2 P5 H47 CONECT O53 1 P5 CONECT C6 4 C1 C5 O6 H48 CONECT O6 2 C6 H49 CONECT C9 4 C7 OA1 H50 H51 CONECT OA1 2 C9 CA1 CONECT CA1 3 OA1 OA2 CA2 CONECT OA2 1 CA1 CONECT CA2 4 CA1 CA3 H52 H53 CONECT CA3 4 CA2 CA4 H54 H55 CONECT CA4 4 CA3 CA5 H56 H57 CONECT CA5 4 CA4 CA6 H58 H59 CONECT CA6 4 CA5 CA7 H60 H61 CONECT CA7 4 CA6 CA8 H62 H63 CONECT CA8 4 CA7 CA9 H64 H65 CONECT CA9 4 CA8 CAA H66 H67 CONECT CAA 4 CA9 CAB H68 H69 CONECT CAB 4 CAA CAC H70 H71 CONECT CAC 4 CAB CAD H72 H73 CONECT CAD 4 CAC CAE H74 H75 CONECT CAE 4 CAD CAF H76 H77 CONECT CAF 4 CAE CAG H78 H79 CONECT CAG 4 CAF H80 H81 H82 CONECT H1 1 CBG CONECT H2 1 CBG CONECT H3 1 CBG CONECT H4 1 CBF CONECT H5 1 CBF CONECT H6 1 CBE CONECT H7 1 CBE CONECT H8 1 CBD CONECT H9 1 CBD CONECT H10 1 CBC CONECT H11 1 CBC CONECT H12 1 CBB CONECT H13 1 CBB CONECT H14 1 CBA CONECT H15 1 CBA CONECT H16 1 CB9 CONECT H17 1 CB9 CONECT H18 1 CB8 CONECT H19 1 CB8 CONECT H20 1 CB7 CONECT H21 1 CB7 CONECT H22 1 CB6 CONECT H23 1 CB6 CONECT H24 1 CB5 CONECT H25 1 CB5 CONECT H26 1 CB4 CONECT H27 1 CB4 CONECT H28 1 CB3 CONECT H29 1 CB3 CONECT H30 1 CB2 CONECT H31 1 CB2 CONECT H32 1 C7 CONECT H33 1 C8 CONECT H34 1 C8 CONECT H35 1 O11 CONECT H36 1 C1 CONECT H37 1 C2 CONECT H38 1 O2 CONECT H39 1 C3 CONECT H40 1 O31 CONECT H41 1 O32 CONECT H42 1 C4 CONECT H43 1 O41 CONECT H44 1 O42 CONECT H45 1 C5 CONECT H46 1 O51 CONECT H47 1 O52 CONECT H48 1 C6 CONECT H49 1 O6 CONECT H50 1 C9 CONECT H51 1 C9 CONECT H52 1 CA2 CONECT H53 1 CA2 CONECT H54 1 CA3 CONECT H55 1 CA3 CONECT H56 1 CA4 CONECT H57 1 CA4 CONECT H58 1 CA5 CONECT H59 1 CA5 CONECT H60 1 CA6 CONECT H61 1 CA6 CONECT H62 1 CA7 CONECT H63 1 CA7 CONECT H64 1 CA8 CONECT H65 1 CA8 CONECT H66 1 CA9 CONECT H67 1 CA9 CONECT H68 1 CAA CONECT H69 1 CAA CONECT H70 1 CAB CONECT H71 1 CAB CONECT H72 1 CAC CONECT H73 1 CAC CONECT H74 1 CAD CONECT H75 1 CAD CONECT H76 1 CAE CONECT H77 1 CAE CONECT H78 1 CAF CONECT H79 1 CAF CONECT H80 1 CAG CONECT H81 1 CAG CONECT H82 1 CAG END HET PIZ 149 HETSYN PIZ PI(3,4,5)P3 dipalmitoyl (16:0, 16:0) HETNAM PIZ (2S)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5- HETNAM 2 PIZ tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]ox HETNAM 3 PIZ y}propane-1,2-diyl dihexadecanoate FORMUL PIZ C41 H82 O22 P4 RESIDUE PJ2 54 CONECT CAA 4 CAK HAA HAAA HAAB CONECT OAB 1 CAT CONECT OAC 1 CAU CONECT OAD 2 CAT HOAD CONECT OAE 2 CAW HOAE CONECT CAF 3 CAG CAL HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAI CAU HAH CONECT CAI 3 CAH CAX HAI CONECT CAJ 3 CAN CAV HAJ CONECT CAK 4 CAA CAO HAK HAKA CONECT CAL 4 CAF CAP HAL HALA CONECT CAM 4 CAG CAX HAM HAMA CONECT CAN 4 CAJ CAW HAN HANA CONECT CAO 4 CAK CAQ HAO HAOA CONECT CAP 4 CAL CAR HAP HAPA CONECT CAQ 4 CAO CAS HAQ HAQA CONECT CAR 4 CAP CAT HAR HARA CONECT CAS 4 CAQ CAW HAS HASA CONECT CAT 3 OAB OAD CAR CONECT CAU 3 OAC CAH CAV CONECT CAV 3 CAJ CAU CAX CONECT CAW 4 OAE CAN CAS HAW CONECT CAX 4 CAI CAM CAV HAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAW 1 CAW CONECT HAX 1 CAX END HET PJ2 54 HETSYN PJ2 delta12-prostaglandine J2 HETNAM PJ2 (5Z,12Z,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic HETNAM 2 PJ2 acid FORMUL PJ2 C20 H30 O4 RESIDUE PJ7 14 CONECT N1 3 C5 HN1 HN1A CONECT O1 1 C9 CONECT O2 2 C9 HO2 CONECT O3 2 C6 C8 CONECT C5 3 N1 C6 C7 CONECT C6 3 O3 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 O3 C7 C9 CONECT C9 3 O1 O2 C8 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H7 1 C7 END HET PJ7 14 HETNAM PJ7 4-aminofuran-2-carboxylic acid FORMUL PJ7 C5 H5 N1 O3 RESIDUE PJA 40 CONECT O 1 CAN CONECT CAN 3 O CBB H2 CONECT CBB 3 CAN CBF CAX CONECT CBF 3 CBB OAS CBG CONECT OAS 2 CBF CBE CONECT CBE 3 OAS CBA CBD CONECT CBA 3 CBE CAU CAL CONECT CAU 3 CBA OAH OAE CONECT OAH 1 CAU CONECT OAE 2 CAU H4 CONECT CAL 3 CBA CAZ H5 CONECT CAZ 3 CAL OAQ CAY CONECT OAQ 2 CAZ CAA CONECT CAA 4 OAQ H6 H7 H8 CONECT CAY 3 CAZ CAD CBD CONECT CAD 4 CAY H9 H10 H11 CONECT CBD 3 CBE CAY OAR CONECT OAR 2 CBD CBC CONECT CBC 3 OAR OAG CBG CONECT OAG 1 CBC CONECT CBG 3 CBF CBC CAW CONECT CAW 3 CBG CAC CAK CONECT CAC 4 CAW H12 H13 H14 CONECT CAK 3 CAW CAX H15 CONECT CAX 3 CBB CAK OAJ CONECT OAJ 2 CAX H16 CONECT H2 1 CAN CONECT H4 1 OAE CONECT H5 1 CAL CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAD CONECT H10 1 CAD CONECT H11 1 CAD CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAK CONECT H16 1 OAJ END HET PJA 40 HETSYN PJA Psoromic acid HETNAM PJA 4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-di HETNAM 2 PJA benzo[b,e][1,4]dioxepine-6-carboxylic acid FORMUL PJA C18 H14 O8 RESIDUE PJC 49 CONECT C5 3 C6 C10 C2 CONECT C6 3 C5 N7 C27 CONECT C8 3 N12 N7 N9 CONECT C10 3 C5 N9 H10 CONECT N12 3 C8 C13 C23 CONECT C13 4 N12 C16 H13 H13A CONECT C20 4 C19 C23 H20 H20A CONECT C28 3 C27 C29 C35 CONECT F1 1 C2 CONECT C2 4 C5 F1 F3 F4 CONECT F3 1 C2 CONECT F4 1 C2 CONECT N7 2 C6 C8 CONECT N9 2 C8 C10 CONECT C16 4 C13 C19 H16 H16A CONECT C19 3 C20 C16 O26 CONECT C23 4 N12 C20 H23 H23A CONECT O26 1 C19 CONECT C27 3 C6 C28 C32 CONECT C29 3 C28 N30 O34 CONECT N30 3 C29 C32 HN30 CONECT C32 3 C27 N30 O33 CONECT O33 1 C32 CONECT O34 1 C29 CONECT C35 3 C28 C36 C41 CONECT C36 3 C35 N38 H36 CONECT N38 3 C36 C40 HN38 CONECT C40 3 N38 C41 C48 CONECT C41 3 C35 C40 C42 CONECT C42 3 C41 C44 H42 CONECT C44 3 C42 C46 H44 CONECT C46 3 C44 C48 H46 CONECT C48 3 C40 C46 H48 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN30 1 N30 CONECT H36 1 C36 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H48 1 C48 CONECT HN38 1 N38 END HET PJC 49 HETNAM PJC 3-(1H-indol-3-yl)-4-[2-(4-oxopiperidin-1-yl)-5-(trifluo HETNAM 2 PJC romethyl)pyrimidin-4-yl]-1H-pyrrole-2,5-dione FORMUL PJC C22 H16 F3 N5 O3 RESIDUE PJJ 46 CONECT N 3 C1 H1 H2 CONECT C1 4 N C2 C3 H3 CONECT C2 4 C1 O1 C10 H4 CONECT O1 2 C2 H5 CONECT C3 4 C1 C4 H6 H7 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H8 CONECT C6 3 C4 C8 H9 CONECT C7 3 C5 C9 H10 CONECT C8 3 C6 C9 H11 CONECT C9 3 C7 C8 H12 CONECT C10 4 C2 CA H13 H14 CONECT CA 4 C10 C C13 H15 CONECT C 3 CA O OXT CONECT O 1 C CONECT C13 4 CA C14 H16 H17 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 H18 CONECT C16 3 C14 C18 H19 CONECT C17 3 C15 C19 H20 CONECT C18 3 C16 C19 H21 CONECT C19 3 C17 C18 H22 CONECT OXT 2 C HXT CONECT H1 1 N CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 O1 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 CA CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C19 CONECT HXT 1 OXT CONECT H2 1 N END HET PJJ 46 HETNAM PJJ (2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoic HETNAM 2 PJJ acid FORMUL PJJ C19 H23 N1 O3 RESIDUE PJZ 82 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O2 C3 H4 CONECT O2 2 C2 C46 CONECT C3 4 C2 O3 H5 H6 CONECT O3 2 C3 C26 CONECT C12 4 C13 H7 H8 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 C16 H13 CONECT C16 3 C15 C17 H14 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 C24 H21 CONECT C24 4 C23 C25 H22 H23 CONECT C25 4 C24 C26 H24 H25 CONECT C26 3 O3 C25 O28 CONECT O28 1 C26 CONECT C35 4 C36 H26 H27 H28 CONECT C36 4 C35 C37 H29 H41 CONECT C37 4 C36 C38 H30 H42 CONECT C38 4 C37 C39 H31 H43 CONECT C39 4 C38 C40 H32 H44 CONECT C40 4 C39 C41 H33 H45 CONECT C41 4 C40 C42 H34 H46 CONECT C42 4 C41 C43 H35 H47 CONECT C43 4 C42 C44 H36 H48 CONECT C44 4 C43 C45 H37 H38 CONECT C45 4 C44 C46 H39 H40 CONECT C46 3 O2 C45 O47 CONECT O47 1 C46 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C24 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C35 CONECT H27 1 C35 CONECT H28 1 C35 CONECT H29 1 C36 CONECT H30 1 C37 CONECT H31 1 C38 CONECT H32 1 C39 CONECT H33 1 C40 CONECT H34 1 C41 CONECT H35 1 C42 CONECT H36 1 C43 CONECT H37 1 C44 CONECT H38 1 C44 CONECT H39 1 C45 CONECT H40 1 C45 CONECT H41 1 C36 CONECT H42 1 C37 CONECT H43 1 C38 CONECT H44 1 C39 CONECT H45 1 C40 CONECT H46 1 C41 CONECT H47 1 C42 CONECT H48 1 C43 END HET PJZ 82 HETNAM PJZ (2R)-2-(dodecanoyloxy)propyl (4E,6E,8E,10E,12E)-pentade HETNAM 2 PJZ ca-4,6,8,10,12-pentaenoate FORMUL PJZ C30 H48 O4 RESIDUE PK0 42 CONECT N4 3 C4 C5 C3 CONECT C31 4 C3 H1 H2 H3 CONECT C4 4 N4 H4 H5 H6 CONECT O2 1 C2 CONECT C2 3 O2 C3 N1 CONECT O5 1 C5 CONECT C5 3 N4 O5 N1 CONECT C3 4 N4 C31 C2 C1B CONECT C1B 3 C3 C2B C6B CONECT C2B 3 C1B C3B H7 CONECT C3B 3 C2B C4B H8 CONECT C4B 3 C3B C5B O4 CONECT C5B 3 C4B C6B H9 CONECT C6B 3 C1B C5B H10 CONECT O4 2 C4B H11 CONECT N1 3 C2 C5 C1A CONECT C1A 3 N1 C2A C6A CONECT C2A 3 C1A C3A H12 CONECT C3A 3 C2A C4A H13 CONECT C4A 3 C3A C5A C41 CONECT C5A 3 C4A C6A C51 CONECT C6A 3 C1A C5A H14 CONECT C41 2 C4A N41 CONECT N41 1 C41 CONECT C51 4 C5A F1 F2 F3 CONECT F1 1 C51 CONECT F2 1 C51 CONECT F3 1 C51 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C31 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C2B CONECT H8 1 C3B CONECT H9 1 C5B CONECT H10 1 C6B CONECT H11 1 O4 CONECT H12 1 C2A CONECT H13 1 C3A CONECT H14 1 C6A END HET PK0 42 HETNAM PK0 4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimida HETNAM 2 PK0 zolidin-1-yl]-2-(trifluoromethyl)benzonitrile FORMUL PK0 C19 H14 F3 N3 O3 RESIDUE PK1 38 CONECT N4 3 C4 C5 C3 CONECT C31 4 C3 H1 H2 H3 CONECT C4 4 N4 H4 H5 H6 CONECT O2 1 C2 CONECT C2 3 O2 C3 N1 CONECT S5 1 C5 CONECT C5 3 N4 S5 N1 CONECT C3 4 N4 C31 C2 C1B CONECT C1B 3 C3 C2B C6B CONECT C2B 3 C1B C3B H7 CONECT C3B 3 C2B C4B H8 CONECT C4B 3 C3B C5B O4 CONECT C5B 3 C4B C6B H9 CONECT C6B 3 C1B C5B H10 CONECT O4 2 C4B H11 CONECT N1 3 C2 C5 C1A CONECT C1A 3 N1 C2A C6A CONECT C2A 3 C1A C3A H12 CONECT C3A 3 C2A C4A H13 CONECT C4A 3 C3A C5A CL2 CONECT C5A 3 C4A C6A CL1 CONECT C6A 3 C1A C5A H14 CONECT CL1 1 C5A CONECT CL2 1 C4A CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C31 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C2B CONECT H8 1 C3B CONECT H9 1 C5B CONECT H10 1 C6B CONECT H11 1 O4 CONECT H12 1 C2A CONECT H13 1 C3A CONECT H14 1 C6A END HET PK1 38 HETNAM PK1 (5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dim HETNAM 2 PK1 ethyl-2-thioxoimidazolidin-4-one FORMUL PK1 C17 H14 Cl2 N2 O2 S1 RESIDUE PK2 54 CONECT C2 3 O14 N3 C1 CONECT O14 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N15 N5 CONECT N15 3 C4 HN15 HN1A CONECT N5 2 C4 C6 CONECT C6 3 N5 C10 C1 CONECT C10 3 C6 C18 C9 CONECT C18 4 C10 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 C21 HN20 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C27 C23 H22 CONECT C27 4 C22 C26 H27 H27A CONECT C26 4 C27 C25 H26 H26A CONECT C25 4 C26 C24 H25 H25A CONECT C24 4 C25 C23 H24 H24A CONECT C23 4 C22 C24 H23 H23A CONECT C9 3 C10 N11 C8 CONECT N11 2 C9 C12 CONECT C12 3 N11 N16 N13 CONECT N16 3 C12 C17 HN16 CONECT C17 4 N16 H17 H17A H17B CONECT N13 3 C12 C8 HN13 CONECT C8 3 C9 N13 C7 CONECT C7 3 C8 C1 H7 CONECT C1 3 C2 C6 C7 CONECT HN3 1 N3 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN13 1 N13 CONECT H7 1 C7 END HET PK2 54 HETNAM PK2 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methyla HETNAM 2 PK2 mino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one FORMUL PK2 C19 H27 N7 O1 RESIDUE PK3 34 CONECT N6 3 C11 C7 HN6 CONECT C11 3 N6 N5 N4 CONECT N5 3 C11 C12 HN5 CONECT C12 4 N5 H12 H12A H12B CONECT N4 2 C11 C6 CONECT C6 3 N4 C7 C5 CONECT C7 3 N6 C6 C8 CONECT C8 3 C7 C9 C3 CONECT C9 4 C8 C10 H9 H9A CONECT C3 3 C8 N2 C2 CONECT N2 2 C3 C4 CONECT C4 3 N2 N3 N1 CONECT N3 3 C4 HN3 HN3A CONECT N1 3 C4 C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C3 C1 C5 CONECT C5 3 C6 C2 H5 CONECT C10 4 C9 O2 H10 H10A CONECT O2 2 C10 HO2 CONECT HN6 1 N6 CONECT HN5 1 N5 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO2 1 O2 END HET PK3 34 HETNAM PK3 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro- HETNAM 2 PK3 8H-imidazo[4,5-g]quinazolin-8-one FORMUL PK3 C12 H14 N6 O2 RESIDUE PKA 46 CONECT C1 4 C2 H1C H1A H1B CONECT C2 4 C1 C3 H2A H2B CONECT C3 4 C2 C4 N5 H3 CONECT C4 4 C3 H4C H4A H4B CONECT N5 3 C3 C6 C7 CONECT C6 4 N5 H6A H6B H6C CONECT C7 3 N5 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 N18 C10 CONECT N18 2 C9 C17 CONECT C17 3 N18 C16 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C16 3 C17 C11 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 H15 CONECT C19 3 C17 C24 C20 CONECT C24 3 C19 C23 CL CONECT C23 3 C24 C22 H23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C23 C21 H22 CONECT CL 1 C24 CONECT H1C 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H4C 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H6C 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET PKA 46 HETNAM PKA N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquino HETNAM 2 PKA line-3-carboxamide FORMUL PKA C21 H21 Cl1 N2 O1 RESIDUE PKC 29 CONECT N1 3 C1 H1 H15 CONECT C1 4 N1 C2 C3 H2 CONECT C2 4 C1 O1 C10 H3 CONECT O1 2 C2 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H7 CONECT C6 3 C4 C8 H8 CONECT C7 3 C5 C9 H9 CONECT C8 3 C6 C9 H10 CONECT C9 3 C7 C8 H11 CONECT C10 4 C2 N2 H12 H13 CONECT N2 3 C10 H14 H16 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 O1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 N2 CONECT H15 1 N1 CONECT H16 1 N2 END HET PKC 29 HETNAM PKC (2R,3S)-1,3-diamino-4-phenylbutan-2-ol FORMUL PKC C10 H16 N2 O1 RESIDUE PKF 104 CONECT C1 3 O1 O2 N1 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H22A H21 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C8 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C6 C7 H8 CONECT N1 3 C1 C9 C10 CONECT C9 4 N1 C12 H92 H91 CONECT C10 4 N1 C11 C13 H10 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C9 C11 H122 H121 CONECT C13 3 C10 O3 N2 CONECT O3 1 C13 CONECT N2 3 C13 C15 H2 CONECT C14 4 C17 C19 H142 H141 CONECT C15 4 N2 C16 C18 H15 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C14 C16 H172 H171 CONECT C18 3 C15 O4 N4 CONECT O4 1 C18 CONECT C19 4 C14 N3 H192 H191 CONECT N3 4 C19 H33 H32 H31A CONECT N20 3 C28 P1 H20 CONECT O5 2 P1 H5O CONECT O6 1 P1 CONECT C21 3 C28 O7 N5 CONECT C22 3 C23 C27 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C31 H24 CONECT N4 3 C18 C25 H4N1 CONECT C25 4 N4 C26 P1 H25 CONECT C26 4 C25 C27 H262 H261 CONECT C27 3 C22 C26 C30 CONECT C28 4 N20 C21 C29 H28 CONECT C29 4 C28 H293 H292 H291 CONECT O7 1 C21 CONECT C30 3 C27 C31 H30 CONECT C31 3 C24 C30 H31 CONECT P1 4 N20 O5 O6 C25 CONECT C32 4 O8 H323 H322 H321 CONECT O8 2 C32 C37 CONECT N5 3 C21 C33 C34 CONECT C33 4 N5 C36 H332 H331 CONECT C34 4 N5 C35 C37 H34 CONECT C35 4 C34 C36 H352 H351 CONECT C36 4 C33 C35 H362 H361 CONECT C37 3 O8 C34 O9 CONECT O9 1 C37 CONECT H22A 1 C2 CONECT H21 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H10 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H2 1 N2 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H15 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H33 1 N3 CONECT H32 1 N3 CONECT H31A 1 N3 CONECT H20 1 N20 CONECT H5O 1 O5 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H4N1 1 N4 CONECT H25 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H28 1 C28 CONECT H293 1 C29 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H323 1 C32 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H34 1 C34 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 END HET PKF 104 HETNAM PKF CARBOBENZOXY-PRO-LYS-PHE-Y(PO2)-ALA-PRO-OME FORMUL PKF C36 H52 N6 O9 P1 1+ RESIDUE PKJ 45 CONECT C24 3 C25 C23 H1 CONECT C28 3 C27 C23 H2 CONECT C25 3 C24 C26 H3 CONECT C27 3 C28 C26 H4 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C7 H6 CONECT C12 3 C4 C11 H7 CONECT C23 3 C24 C28 C21 CONECT C26 3 C25 C27 C29 CONECT C4 3 C5 C12 N3 CONECT C7 3 C6 C11 O8 CONECT C11 3 C12 C7 O10 CONECT C18 3 N17 N22 S19 CONECT C15 3 N16 N22 S14 CONECT C20 3 C21 S19 H8 CONECT C21 3 C23 C20 N22 CONECT C2 3 C13 N3 O1 CONECT C9 4 O8 O10 H9 H10 CONECT C29 4 C26 H11 H12 H13 CONECT C13 4 C2 S14 H14 H15 CONECT N17 2 C18 N16 CONECT N16 2 C15 N17 CONECT N22 3 C18 C15 C21 CONECT N3 3 C4 C2 H16 CONECT O1 1 C2 CONECT O8 2 C7 C9 CONECT O10 2 C11 C9 CONECT S19 2 C18 C20 CONECT S14 2 C15 C13 CONECT H1 1 C24 CONECT H2 1 C28 CONECT H3 1 C25 CONECT H4 1 C27 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C12 CONECT H8 1 C20 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H13 1 C29 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 N3 END HET PKJ 45 HETNAM PKJ N-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thi HETNAM 2 PKJ azolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide FORMUL PKJ C20 H16 N4 O3 S2 RESIDUE PKL 45 CONECT C23 3 C22 C24 H1 CONECT C4 3 C3 C5 H2 CONECT C6 3 C7 C5 H3 CONECT C22 3 C23 C21 H4 CONECT C3 3 C4 C2 H5 CONECT C7 3 C6 C2 H6 CONECT C24 3 C23 C25 H7 CONECT C27 3 C21 C25 H8 CONECT C13 3 C14 N12 H9 CONECT C5 3 C4 C6 C8 CONECT C2 3 C3 C7 C1 CONECT C21 3 C22 C27 C20 CONECT C25 3 C24 C27 CL1 CONECT C14 3 C13 C16 N15 CONECT C11 3 N15 N12 S10 CONECT C9 3 C8 S10 H10 CONECT C8 3 C5 C9 N15 CONECT C16 3 C14 N18 O17 CONECT C1 4 C2 H11 H12 H13 CONECT C20 4 C21 C19 H14 H15 CONECT C19 4 C20 N18 H16 H17 CONECT N15 3 C14 C11 C8 CONECT N12 2 C13 C11 CONECT N18 3 C16 C19 H18 CONECT O17 1 C16 CONECT S10 2 C11 C9 CONECT CL1 1 C25 CONECT H1 1 C23 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C22 CONECT H5 1 C3 CONECT H6 1 C7 CONECT H7 1 C24 CONECT H8 1 C27 CONECT H9 1 C13 CONECT H10 1 C9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 N18 END HET PKL 45 HETNAM PKL N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2 HETNAM 2 PKL ,1-b][1,3]thiazole-5-carboxamide FORMUL PKL C21 H18 Cl1 N3 O1 S1 RESIDUE PKR 20 CONECT N 3 CA CD C6 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT C6 4 N HC HE HF CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HC 1 C6 CONECT HE 1 C6 CONECT HF 1 C6 CONECT HXT 1 OXT END HET PKR 20 HETNAM PKR (2S)-1-methylpyrrolidine-2-carbaldehyde FORMUL PKR C6 H11 N1 O2 RESIDUE PL0 19 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C7 3 N1 N2 N3 CONECT N1 3 C5 C7 HN1 CONECT N2 3 C7 HN21 HN22 CONECT N3 2 C7 HN3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 END HET PL0 19 HETNAM PL0 1-phenylguanidine FORMUL PL0 C7 H9 N3 RESIDUE PL1 148 CONECT C1 3 C2 NA O1 CONECT C10 3 C12 C9 NG CONECT C12 3 C10 NH O12 CONECT C13 4 C14 C30 NH H13 CONECT C14 4 C13 C27 OH1 H14 CONECT C2 4 C1 C3 NB H2 CONECT C27 3 C14 C28 NJ CONECT C28 3 C27 NI H28 CONECT C29 3 NI NJ H29 CONECT C3 4 C2 NC H3E H3X CONECT C30 3 C13 NK O30 CONECT C31 4 C33 CB NK H31 CONECT C33 4 C31 C34 OH2 H33 CONECT C34 4 C33 C36 CC H34 CONECT C36 3 C34 NL O36 CONECT C37 4 C38 C40 NL H37 CONECT C38 4 C37 CD OH3 H38 CONECT C4 3 C5 ND O4 CONECT C40 3 C37 NM O40 CONECT C41 4 C42 NM H1E H1X CONECT C42 4 C41 C43 H2E H2X CONECT C43 3 C42 NN S43 CONECT C44 3 C45 S43 H44 CONECT C45 3 C44 C46 NN CONECT C46 3 C45 NO S46 CONECT C47 3 C48 S46 H47 CONECT C48 3 C47 C49 NO CONECT C49 3 C48 NP O49 CONECT C5 4 C4 C6 H5E H5X CONECT C51 4 C52 NP H6E H6X CONECT C52 4 C51 C53 H7E H7X CONECT C53 4 C52 NQ H8E H8X CONECT C54 4 C56 CE NQ H54 CONECT C56 3 C54 C57 C61 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C6 4 C5 C7 NC H6 CONECT C60 3 C59 C61 H60 CONECT C61 3 C56 C60 H61 CONECT C7 3 C6 NE NG CONECT C8 3 C9 NE NF CONECT C9 3 C10 C8 CA CONECT CA 4 C9 HAA HAB HAC CONECT CB 4 C31 HBA HBB HBC CONECT CC 4 C34 HCA HCB HCC CONECT CD 4 C38 HDA HDB HDC CONECT CE 4 C54 HEA HEB HEC CONECT NA 3 C1 HA1 HA2 CONECT NB 3 C2 HB1 HB2 CONECT NC 3 C3 C6 HNC CONECT ND 3 C4 HD1 HD2 CONECT NE 2 C7 C8 CONECT NF 3 C8 HF1 HF2 CONECT NG 3 C10 C7 CO CONECT NH 3 C12 C13 HNH CONECT NI 3 C28 C29 HNI CONECT NJ 2 C27 C29 CONECT NK 3 C30 C31 HNK CONECT NL 3 C36 C37 HNL CONECT NM 3 C40 C41 HNM CONECT NN 2 C43 C45 CONECT NO 2 C46 C48 CONECT NP 3 C49 C51 HNP CONECT NQ 3 C53 C54 HNQ CONECT O1 1 C1 CONECT O12 1 C12 CONECT O1P 2 O2P CO CONECT O2P 2 O1P H2P CONECT O30 1 C30 CONECT O36 1 C36 CONECT O4 1 C4 CONECT O40 1 C40 CONECT O49 1 C49 CONECT OH1 2 C14 HO1 CONECT OH2 2 C33 HO2 CONECT OH3 2 C38 HO3 CONECT S43 2 C43 C44 CONECT S46 2 C46 C47 CONECT CO 2 NG O1P CONECT H13 1 C13 CONECT H14 1 C14 CONECT H2 1 C2 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3E 1 C3 CONECT H3X 1 C3 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H1E 1 C41 CONECT H1X 1 C41 CONECT H2E 1 C42 CONECT H2X 1 C42 CONECT H44 1 C44 CONECT H47 1 C47 CONECT H5E 1 C5 CONECT H5X 1 C5 CONECT H6E 1 C51 CONECT H6X 1 C51 CONECT H7E 1 C52 CONECT H7X 1 C52 CONECT H8E 1 C53 CONECT H8X 1 C53 CONECT H54 1 C54 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H6 1 C6 CONECT H60 1 C60 CONECT H61 1 C61 CONECT HAA 1 CA CONECT HAB 1 CA CONECT HAC 1 CA CONECT HBA 1 CB CONECT HBB 1 CB CONECT HBC 1 CB CONECT HCA 1 CC CONECT HCB 1 CC CONECT HCC 1 CC CONECT HDA 1 CD CONECT HDB 1 CD CONECT HDC 1 CD CONECT HEA 1 CE CONECT HEB 1 CE CONECT HEC 1 CE CONECT HA1 1 NA CONECT HA2 1 NA CONECT HB1 1 NB CONECT HB2 1 NB CONECT HNC 1 NC CONECT HD1 1 ND CONECT HD2 1 ND CONECT HF1 1 NF CONECT HF2 1 NF CONECT HNH 1 NH CONECT HNI 1 NI CONECT HNK 1 NK CONECT HNL 1 NL CONECT HNM 1 NM CONECT HNP 1 NP CONECT HNQ 1 NQ CONECT H2P 1 O2P CONECT HO1 1 OH1 CONECT HO2 1 OH2 CONECT HO3 1 OH3 END HET PL1 148 HETNAM PL1 COBALT (III)-DEGLYCOPEPLEOMYCIN FORMUL PL1 C48 H68 Co1 N17 O12 S2 1+ RESIDUE PL2 48 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT P 4 OP2 OP3 OP1 OP4 CONECT N 3 C4A CA HN CONECT CA 4 N CB HA1 HA2 CONECT CG 4 CB CD HG1 HG2 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT OP1 2 P HOP1 CONECT OP4 2 P C5M CONECT C5M 4 C5 OP4 H5M1 H5M2 CONECT CB 4 CA CG HB1 HB2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ HNH2 CONECT NH1 3 CZ HH11 HH12 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOP3 1 OP3 CONECT HOP1 1 OP1 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HNH2 1 NH2 CONECT HH11 1 NH1 CONECT HH12 1 NH1 END HET PL2 48 HETNAM PL2 (4-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}- HETNAM 2 PL2 5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPH HETNAM 3 PL2 ATE FORMUL PL2 C13 H24 N5 O5 P1 RESIDUE PL3 51 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT O1 2 C1 HO CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 CA H9C1 H9C2 CONECT CA 4 C9 CB HAC1 HAC2 CONECT CB 4 CA CC HBC1 HBC2 CONECT CC 4 CB CD HCC1 HCC2 CONECT CD 4 CC CE HDC1 HDC2 CONECT CE 4 CD CF HEC1 HEC2 CONECT CF 4 CE CG HFC1 HFC2 CONECT CG 4 CF HGC1 HGC2 HGC3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HFC1 1 CF CONECT HFC2 1 CF CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HGC3 1 CG CONECT HO 1 O1 END HET PL3 51 HETNAM PL3 HEXADECAN-1-OL FORMUL PL3 C16 H34 O1 RESIDUE PL4 52 CONECT CB 4 CAL CA HB HBA CONECT CAA 4 CAV HAA HAAA HAAB CONECT CBA 4 NAR CAU CAN HBAA CONECT N 3 CA HN HNA CONECT OAI 1 PBB CONECT PBB 4 OAI OAJ OAE OAS CONECT OAJ 2 PBB HOAJ CONECT OAE 2 PBB HOAE CONECT OAS 2 PBB CAP CONECT CAP 4 OAS CAW HAP HAPA CONECT CAW 3 CAP CAK CAY CONECT CAK 3 CAW NAQ HAK CONECT NAQ 2 CAK CAV CONECT CAV 3 CAA NAQ CAX CONECT CAX 3 CAV OAH CAY CONECT OAH 2 CAX HOAH CONECT CAY 3 CAW CAX CAO CONECT CAO 4 CAY NAR HAO HAOA CONECT NAR 3 CBA CAO HNAR CONECT CAU 3 CBA OAG OAD CONECT OAG 2 CAU HOAG CONECT OAD 1 CAU CONECT CAN 4 CBA CAL HAN HANA CONECT CAL 4 CB CAN HAL HALA CONECT CA 4 CB N C HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HBAA 1 CBA CONECT HN 1 N CONECT HNA 1 N CONECT HOAJ 1 OAJ CONECT HOAE 1 OAE CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAK 1 CAK CONECT HOAH 1 OAH CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAR 1 NAR CONECT HOAG 1 OAG CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HA 1 CA CONECT HO 1 O END HET PL4 52 HETNAM PL4 (2S,6S)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonoox HETNAM 2 PL4 y)methyl]pyridin-4-yl}methyl)amino]heptanedioic acid FORMUL PL4 C15 H24 N3 O9 P1 RESIDUE PL5 50 CONECT OAI 2 PBB HOAI CONECT PBB 4 OAI OAJ OAE OAS CONECT OAJ 2 PBB HOAJ CONECT OAE 1 PBB CONECT OAS 2 PBB CAP CONECT CAP 4 OAS CAW HAP HAPA CONECT CAW 3 CAP CAL CAY CONECT CAL 3 CAW NAR HAL CONECT NAR 2 CAL CAV CONECT CAV 3 NAR CAA CAX CONECT CAA 4 CAV HAA HAAA HAAB CONECT CAX 3 CAV OAH CAY CONECT OAH 2 CAX HOAH CONECT CAY 3 CAW CAX CAK CONECT CAK 3 CAY NAQ HAK CONECT NAQ 2 CAK CBA CONECT CBA 4 NAQ CAU CAO HBA CONECT CAU 3 CBA OAG OAD CONECT OAG 1 CAU CONECT OAD 2 CAU HOAD CONECT CAO 4 CBA CAM HAO HAOA CONECT CAM 4 CAO CB HAM HAMA CONECT CB 4 CAM CA HB HBB CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT N 3 CA HN HNA CONECT HOAI 1 OAI CONECT HOAJ 1 OAJ CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAL 1 CAL CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAH 1 OAH CONECT HAK 1 CAK CONECT HBA 1 CBA CONECT HOAD 1 OAD CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HB 1 CB CONECT HBB 1 CB CONECT HA 1 CA CONECT HO 1 O CONECT HN 1 N CONECT HNA 1 N END HET PL5 50 HETNAM PL5 (2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosph HETNAM 2 PL5 onooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedio HETNAM 3 PL5 ic acid FORMUL PL5 C15 H22 N3 O9 P1 RESIDUE PL6 42 CONECT OAE 1 PAY CONECT PAY 4 OAE OAI OAD OAQ CONECT OAI 2 PAY HOAI CONECT OAD 2 PAY HOAD CONECT OAQ 2 PAY CAN CONECT CAN 4 OAQ CAU HAN HANA CONECT CAU 3 CAN CAK CAW CONECT CAK 3 CAU NAO HAK CONECT NAO 2 CAK CAT CONECT CAT 3 NAO CAA CAV CONECT CAA 4 CAT HAA HAAA HAAB CONECT CAV 3 CAT OAH CAW CONECT OAH 2 CAV HOAH CONECT CAW 3 CAU CAV CAJ CONECT CAJ 3 CAW N HAJ CONECT N 2 CAJ CA CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HOXT CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD HOE2 CONECT OE1 1 CD CONECT HOAI 1 OAI CONECT HOAD 1 OAD CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAK 1 CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAH 1 OAH CONECT HAJ 1 CAJ CONECT HA 1 CA CONECT HOXT 1 OXT CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HOE2 1 OE2 END HET PL6 42 HETNAM PL6 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyri HETNAM 2 PL6 din-4-yl}methylidene)-L-glutamic acid FORMUL PL6 C13 H17 N2 O9 P1 RESIDUE PL7 45 CONECT O16 2 C9 H16 CONECT C9 3 O16 O17 C10 CONECT O17 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C8 H111 H112 CONECT C8 3 C11 C12 N1 CONECT C12 3 C8 O19 O18 CONECT O19 1 C12 CONECT O18 2 C12 H18 CONECT N1 2 C8 O13 CONECT O13 2 N1 C5 CONECT C5 4 O13 C3 H5C1 H5C2 CONECT C3 4 C5 C4 N2 H3 CONECT C4 3 C3 O14 OXT CONECT O14 1 C4 CONECT N2 3 C3 C6 H2 CONECT C6 3 N2 O15 C7 CONECT O15 1 C6 CONECT C7 4 C6 O34 H7C1 H7C2 CONECT O34 2 C7 C35 CONECT C35 3 O34 C40 C36 CONECT C40 3 C35 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C39 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C35 C37 H36 CONECT OXT 2 C4 HOT CONECT H16 1 O16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 O18 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H3 1 C3 CONECT H2 1 N2 CONECT HOT 1 OXT CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H40 1 C40 CONECT H36 1 C36 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 END HET PL7 45 HETSYN PL7 PHENYLACETYL LACTIVICIN HETNAM PL7 (2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY} HETNAM 2 PL7 IMINO)PENTANEDIOIC ACID FORMUL PL7 C16 H18 N2 O9 RESIDUE PL8 49 CONECT CAA 4 CAT H1AA H2AA H3AA CONECT OAB 1 CAZ CONECT OAC 1 PBA CONECT OAD 2 CAK HOAD CONECT OAE 2 CAW HOAE CONECT OAF 2 PBA H21 CONECT OAG 2 PBA H22 CONECT CAH 3 CAI CAU HAH CONECT CAI 3 CAH CAX HAI CONECT CAJ 3 NAR CAV HAJ CONECT CAK 4 OAD CAL H1AK H2AK CONECT CAL 4 CAK CAM H1AL H2AL CONECT CAM 4 CAL CAU H1AM H2AM CONECT CAN 4 NAP CAY H1AN H2AN CONECT CAO 4 OAS CAV H1AO H2AO CONECT NAP 3 CAN CAX HNAP CONECT NAQ 3 CAU CAZ HNAQ CONECT NAR 2 CAJ CAT CONECT OAS 2 CAO PBA CONECT CAT 3 CAA NAR CAW CONECT CAU 3 CAH CAM NAQ CONECT CAV 3 CAJ CAO CAY CONECT CAW 3 OAE CAT CAY CONECT CAX 3 CAI NAP CAZ CONECT CAY 3 CAN CAV CAW CONECT CAZ 3 OAB NAQ CAX CONECT PBA 4 OAC OAF OAG OAS CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H3AA 1 CAA CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT H1AK 1 CAK CONECT H2AK 1 CAK CONECT H1AL 1 CAL CONECT H2AL 1 CAL CONECT H1AM 1 CAM CONECT H2AM 1 CAM CONECT H1AN 1 CAN CONECT H2AN 1 CAN CONECT H1AO 1 CAO CONECT H2AO 1 CAO CONECT HNAP 1 NAP CONECT HNAQ 1 NAQ CONECT H21 1 OAF CONECT H22 1 OAG END HET PL8 49 HETNAM PL8 [5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropy HETNAM 2 PL8 ridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl di HETNAM 3 PL8 hydrogen phosphate FORMUL PL8 C16 H22 N3 O7 P1 RESIDUE PL9 135 CONECT C2 3 C3 C1 HC2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 C52 CONECT C6 3 C5 C1 C53 CONECT C1 3 C2 C6 O2 CONECT C7 4 C3 C8 HC71 HC72 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 H401 H402 H403 CONECT C41 4 C39 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 C44 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C51 CONECT C50 4 C49 H501 H502 H503 CONECT C51 4 C49 H511 H512 H513 CONECT C52 4 C5 H521 H522 H523 CONECT C53 4 C6 H531 H532 H533 CONECT O1 1 C4 CONECT O2 1 C1 CONECT HC2 1 C2 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 END HET PL9 135 HETSYN PL9 PLASTOQUINONE 9 HETNAM PL9 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6 HETNAM 2 PL9 ,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHE HETNAM 3 PL9 XADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUI HETNAM 4 PL9 NONE FORMUL PL9 C53 H80 O2 RESIDUE PLA 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN CONECT CA 4 N CB1 CB2 C CONECT CB1 4 CA CG HB11 HB12 CONECT CB2 4 CA HB21 HB22 HB23 CONECT CG 3 CB1 OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HOD 1 OD2 CONECT HXT 1 OXT END HET PLA 44 HETSYN PLA N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE HETNAM PLA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 PLA LMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID FORMUL PLA C13 H19 N2 O9 P1 RESIDUE PLB 38 CONECT CL20 1 C16 CONECT C16 3 CL20 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 CL19 C13 CONECT CL19 1 C14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 C11 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT N10 3 C11 C2 H10 CONECT C2 3 N10 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O21 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 3 C1 O9 O8 CONECT O9 1 C7 CONECT O8 2 C7 HO8 CONECT O21 2 C5 C22 CONECT C22 3 O21 N27 N23 CONECT N27 2 C22 C26 CONECT C26 3 N27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 N23 H24 CONECT N23 2 C22 C24 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H10 1 N10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 END HET PLB 38 HETSYN PLB 5-(2-PYRIMIDINYLOXY)-2-BENZOYLAMINOBENZOIC ACID HETNAM PLB 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BEN HETNAM 2 PLB ZOIC ACID FORMUL PLB C18 H11 Cl2 N3 O4 RESIDUE PLC 107 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C' 3 C1' O' O2 CONECT C1' 4 C' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' CA' H9'1 H9'2 CONECT CA' 4 C9' CB' HT'1 HT'2 CONECT CB' 4 CA' HE'1 HE'2 HE'3 CONECT CB 3 C1B OB O3 CONECT C1B 4 CB C2B H1A1 H1A2 CONECT C2B 4 C1B C3B H2A1 H2A2 CONECT C3B 4 C2B C4B H3A1 H3A2 CONECT C4B 4 C3B C5B H4A1 H4A2 CONECT C5B 4 C4B C6B H5A1 H5A2 CONECT C6B 4 C5B C7B H6A1 H6A2 CONECT C7B 4 C6B C8B H7A1 H7A2 CONECT C8B 4 C7B C9B H8A1 H8A2 CONECT C9B 4 C8B CAA H9A1 H9A2 CONECT CAA 4 C9B CBA HTA1 HTA2 CONECT CBA 4 CAA HEA1 HEA2 HEA3 CONECT O' 1 C' CONECT OB 1 CB CONECT O2 2 C2 C' CONECT O3 2 C3 CB CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT N 4 C5 C6 C7 C8 CONECT P 4 O1P O2P O3P O4P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT HT'1 1 CA' CONECT HT'2 1 CA' CONECT HE'1 1 CB' CONECT HE'2 1 CB' CONECT HE'3 1 CB' CONECT H1A1 1 C1B CONECT H1A2 1 C1B CONECT H2A1 1 C2B CONECT H2A2 1 C2B CONECT H3A1 1 C3B CONECT H3A2 1 C3B CONECT H4A1 1 C4B CONECT H4A2 1 C4B CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H6A1 1 C6B CONECT H6A2 1 C6B CONECT H7A1 1 C7B CONECT H7A2 1 C7B CONECT H8A1 1 C8B CONECT H8A2 1 C8B CONECT H9A1 1 C9B CONECT H9A2 1 C9B CONECT HTA1 1 CAA CONECT HTA2 1 CAA CONECT HEA1 1 CBA CONECT HEA2 1 CBA CONECT HEA3 1 CBA CONECT HOP2 1 O2P END HET PLC 107 HETNAM PLC DIUNDECYL PHOSPHATIDYL CHOLINE FORMUL PLC C32 H65 N1 O8 P1 1+ RESIDUE PLD 161 CONECT C1 4 C2 O3P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O4P H41 H42 CONECT C5 4 C4 N H51 H52 CONECT C6 4 N H61 H62 H63 CONECT C7 4 N H71 H72 H73 CONECT C8 4 N H81 H82 H83 CONECT C' 3 C1' O' O2 CONECT C1' 4 C' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' C9' H8'1 H8'2 CONECT C9' 4 C8' CA' H9'1 H9'2 CONECT CA' 4 C9' CB' HT'1 HT'2 CONECT CB' 4 CA' CC' HE'1 HE'2 CONECT CB 3 C1B OB O3 CONECT C1B 4 CB C2B H1A1 H1A2 CONECT C2B 4 C1B C3B H2A1 H2A2 CONECT C3B 4 C2B C4B H3A1 H3A2 CONECT C4B 4 C3B C5B H4A1 H4A2 CONECT C5B 4 C4B C6B H5A1 H5A2 CONECT C6B 4 C5B C7B H6A1 H6A2 CONECT C7B 4 C6B C8B H7A1 H7A2 CONECT C8B 4 C7B C9B H8A1 H8A2 CONECT C9B 4 C8B CAA H9A1 H9A2 CONECT CAA 4 C9B CBA HTA1 HTA2 CONECT CBA 4 CAA CCA HEA1 HEA2 CONECT O' 1 C' CONECT OB 1 CB CONECT O2 2 C2 C' CONECT O3 2 C3 CB CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT N 4 C5 C6 C7 C8 CONECT P 4 O1P O2P O3P O4P CONECT CC' 4 CB' CD' HA'1 HA'2 CONECT CD' 4 CC' CE' HB'1 HB'2 CONECT CE' 4 CD' CF' HC'1 HC'2 CONECT CF' 4 CE' CG' HD'1 HD'2 CONECT CG' 4 CF' CH' HF'1 HF'2 CONECT CH' 4 CG' CI' HG'1 HG'2 CONECT CI' 4 CH' CJ' HH'1 HH'2 CONECT CJ' 4 CI' CK' HI'1 HI'2 CONECT CK' 4 CJ' HJ'1 HJ'2 HJ'3 CONECT CCA 4 CBA CDA HAA1 HAA2 CONECT CDA 4 CCA CEA HBA1 HBA2 CONECT CEA 4 CDA CFA HCA1 HCA2 CONECT CFA 4 CEA CGA HDA1 HDA2 CONECT CGA 4 CFA CHA HFA1 HFA2 CONECT CHA 4 CGA CIA HGA1 HGA2 CONECT CIA 4 CHA CJA HHA1 HHA2 CONECT CJA 4 CIA CKA HIA1 HIA2 CONECT CKA 4 CJA HJA1 HJA2 HJA3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT HT'1 1 CA' CONECT HT'2 1 CA' CONECT HE'1 1 CB' CONECT HE'2 1 CB' CONECT H1A1 1 C1B CONECT H1A2 1 C1B CONECT H2A1 1 C2B CONECT H2A2 1 C2B CONECT H3A1 1 C3B CONECT H3A2 1 C3B CONECT H4A1 1 C4B CONECT H4A2 1 C4B CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H6A1 1 C6B CONECT H6A2 1 C6B CONECT H7A1 1 C7B CONECT H7A2 1 C7B CONECT H8A1 1 C8B CONECT H8A2 1 C8B CONECT H9A1 1 C9B CONECT H9A2 1 C9B CONECT HTA1 1 CAA CONECT HTA2 1 CAA CONECT HEA1 1 CBA CONECT HEA2 1 CBA CONECT HOP2 1 O2P CONECT HA'1 1 CC' CONECT HA'2 1 CC' CONECT HB'1 1 CD' CONECT HB'2 1 CD' CONECT HC'1 1 CE' CONECT HC'2 1 CE' CONECT HD'1 1 CF' CONECT HD'2 1 CF' CONECT HF'1 1 CG' CONECT HF'2 1 CG' CONECT HG'1 1 CH' CONECT HG'2 1 CH' CONECT HH'1 1 CI' CONECT HH'2 1 CI' CONECT HI'1 1 CJ' CONECT HI'2 1 CJ' CONECT HJ'1 1 CK' CONECT HJ'2 1 CK' CONECT HJ'3 1 CK' CONECT HAA1 1 CCA CONECT HAA2 1 CCA CONECT HBA1 1 CDA CONECT HBA2 1 CDA CONECT HCA1 1 CEA CONECT HCA2 1 CEA CONECT HDA1 1 CFA CONECT HDA2 1 CFA CONECT HFA1 1 CGA CONECT HFA2 1 CGA CONECT HGA1 1 CHA CONECT HGA2 1 CHA CONECT HHA1 1 CIA CONECT HHA2 1 CIA CONECT HIA1 1 CJA CONECT HIA2 1 CJA CONECT HJA1 1 CKA CONECT HJA2 1 CKA CONECT HJA3 1 CKA END HET PLD 161 HETNAM PLD DIUNDECYL PHOSPHATIDYL CHOLINE FORMUL PLD C50 H101 N1 O8 P1 1+ RESIDUE PLE 24 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 H4 CONECT C3 4 C2 H5 H6 H7 CONECT C4 4 C2 C5 H8 H9 CONECT C5 4 C4 N1 P1 H10 CONECT N1 3 C5 H11 H12 CONECT P1 4 C5 O1 O2 O3 CONECT O1 2 P1 H13 CONECT O2 1 P1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 N1 CONECT H12 1 N1 CONECT O3 2 P1 H14 CONECT H13 1 O1 CONECT H14 1 O3 END HET PLE 24 HETNAM PLE [(1R)-1-amino-3-methylbutyl]phosphonic acid FORMUL PLE C5 H14 N1 O3 P1 RESIDUE PLF 29 CONECT O 1 C1 CONECT C1 3 O CA1 OXT CONECT CA1 4 C1 CB1 N2 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT N2 3 CA1 C2 N3 CONECT C2 3 N2 C H2 CONECT N3 2 N2 N1 CONECT N1 2 N3 C CONECT C 3 C2 N1 CA CONECT CA 4 C CB N HA CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG N HD1C HD2C CONECT N 3 CA CD H CONECT OXT 2 C1 HXT CONECT HA1 1 CA1 CONECT HXT 1 OXT CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT H2 1 C2 CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT H 1 N CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD END HET PLF 29 HETNAM PLF 2-[5-(1-AMINO-2-METHYL-BUTYL)-[1,2,3]TRIAZOL-1-YL]-PROP HETNAM 2 PLF IONIC ACID FORMUL PLF C9 H14 N4 O2 RESIDUE PLG 35 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT CA 4 C N HA2 HA1 CONECT N 3 C4A CA H CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HXT 1 OXT CONECT HA2 1 CA CONECT HA1 1 CA CONECT H 1 N END HET PLG 35 HETSYN PLG N-PYRIDOXYL-GLYCINE-5-MONOPHOSPHATE HETNAM PLG N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRI HETNAM 2 PLG DIN-4-YL-METHANE] FORMUL PLG C10 H15 N2 O7 P1 RESIDUE PLH 52 CONECT C1 3 C2 N1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C8 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C8 3 C3 N2 O3 CONECT C9 4 C10 C12 N2 H9 CONECT C10 3 C9 N3 O4 CONECT C11 4 N3 H111 H112 H113 CONECT C12 4 C9 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N1 3 C1 O1 HN1 CONECT N2 3 C8 C9 HN2 CONECT N3 3 C10 C11 HN3 CONECT O1 2 N1 HO1 CONECT O2 1 C1 CONECT O3 1 C8 CONECT O4 1 C10 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO1 1 O1 END HET PLH 52 HETNAM PLH METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID FORMUL PLH C18 H27 N3 O4 RESIDUE PLI 36 CONECT OP2 1 P CONECT P 4 OP2 OP1 OP3 OP4 CONECT OP1 2 P HP1 CONECT OP3 2 P HP3 CONECT OP4 2 P C5A CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3A C4 CONECT O3A 2 C3 H3A CONECT C4 3 C5 C3 C4A CONECT C4A 3 C4 N H4A CONECT N 2 C4A CA CONECT CA 3 N CB C CONECT CB 4 CA HBC1 HBC2 HBC3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HP1 1 OP1 CONECT HP3 1 OP3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H1 1 N1 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H3A 1 O3A CONECT H4A 1 C4A CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HBC3 1 CB CONECT HXT 1 OXT END HET PLI 36 HETNAM PLI (2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHY HETNAM 2 PLI L]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}PROPANOIC ACID FORMUL PLI C11 H15 N2 O7 P1 RESIDUE PLJ 20 CONECT CM 4 OXT HM1 HM2 HM3 CONECT O 1 C CONECT CG 4 CB CD HG2 HG3 CONECT CB 4 CG CA HB2 HB3 CONECT CD 4 CG N HD2 HD3 CONECT OXT 2 CM C CONECT C 3 O OXT CA CONECT CA 4 CB C N HA CONECT N 3 CD CA H CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HG2 1 CG CONECT HG3 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HA 1 CA CONECT H 1 N END HET PLJ 20 HETNAM PLJ methyl L-prolinate FORMUL PLJ C6 H11 N1 O2 RESIDUE PLK 50 CONECT C11 4 C12 H111 H112 H113 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 N11 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O11 O12 CONECT O11 2 C17 HA CONECT O12 1 C17 CONECT N11 3 C15 C21 H11 CONECT C21 4 N11 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 O21 C24 CONECT O21 2 C23 H21 CONECT C24 3 C23 C25 N21 CONECT C25 4 C24 H251 H252 H253 CONECT N21 2 C24 C26 CONECT C26 3 N21 C27 H26 CONECT C27 3 C22 C26 C28 CONECT C28 4 C27 O22 H281 H282 CONECT O22 2 C28 P CONECT P 4 O22 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H11 1 N11 CONECT HA 1 O11 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H21 1 O21 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET PLK 50 HETSYN PLK R-3-amino-5-methylhexanoicacid-pyridoxal-5p-phosphate HETNAM PLK (3R)-3-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PY HETNAM 2 PLK RIDIN-4-YL}METHYL)AMINO]-5-METHYLHEXANOIC ACID FORMUL PLK C15 H25 N2 O7 P1 RESIDUE PLL 9 CONECT C20 4 C21 PD H20 H20A CONECT C21 4 C20 PD C19 H21 CONECT PD 3 C20 C21 C19 CONECT C19 4 C21 PD H19 H19A CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H19A 1 C19 END HET PLL 9 HETNAM PLL Palladium(II) allyl complex FORMUL PLL C3 H5 Pd1 RESIDUE PLM 50 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 H CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 CA H91 H92 CONECT CA 4 C9 CB HA1 HA2 CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CE CG HF1 HF2 CONECT CG 4 CF HG1 HG2 HG3 CONECT H 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET PLM 50 HETNAM PLM PALMITIC ACID FORMUL PLM C16 H32 O2 RESIDUE PLO 55 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O20 CONECT C21 4 C20 H211 H212 H213 CONECT O20 1 C20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET PLO 55 HETSYN PLO PREGNENOLONE HETNAM PLO (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE FORMUL PLO C21 H32 O2 RESIDUE PLP 26 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 O4A H4A CONECT O4A 1 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PLP 26 HETSYN PLP VITAMIN B6 Phosphate HETNAM PLP PYRIDOXAL-5'-PHOSPHATE FORMUL PLP C8 H10 N1 O6 P1 RESIDUE PLQ 12 CONECT O5 1 C5 CONECT C5 3 O5 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 3 C6 C2 H1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 END HET PLQ 12 HETSYN PLQ cyclohexa-2,5-diene-1,4-dione; QUINONE RING OF THE PLAS HETSYN 2 PLQ TOQUINONE 9 HETNAM PLQ 1,4-benzoquinone FORMUL PLQ C6 H4 O2 RESIDUE PLR 27 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H2P 1 O2P CONECT H3P 1 O3P END HET PLR 27 HETSYN PLR 4'-DEOXYPYRIDOXINE PHOSPHATE HETNAM PLR (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN P HETNAM 2 PLR HOSPHATE FORMUL PLR C8 H12 N1 O5 P1 RESIDUE PLS 39 CONECT N 3 CA C4A HN CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG CONECT HXT 1 OXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PLS 39 HETSYN PLS PYRIDOXYL-SERINE-5-MONOPHOSPHATE HETNAM PLS [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLME HETNAM 2 PLS THYL]-SERINE FORMUL PLS C11 H17 N2 O8 P1 RESIDUE PLT 50 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 N H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 2 C4A CA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HNE CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HNE 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET PLT 50 HETNAM PLT [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLME HETNAM 2 PLT THYL]-L-TRYPTOPHANE FORMUL PLT C19 H20 N3 O7 P1 RESIDUE PLU 24 CONECT CA 4 CB N P HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N 3 CA HN1 HN2 CONECT P 4 CA O1 O2 O3 CONECT O1 1 P CONECT O2 2 P HO2 CONECT O3 2 P HO3 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN1 1 N CONECT HN2 1 N CONECT HO2 1 O2 CONECT HO3 1 O3 END HET PLU 24 HETNAM PLU LEUCINE PHOSPHONIC ACID FORMUL PLU C5 H14 N1 O3 P1 RESIDUE PLV 42 CONECT N 3 CA C4A HN CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB C7 CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 N C4 H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT C7 4 OG H71 H72 H73 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HO 1 O CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET PLV 42 HETSYN PLV PYRIDOXYL-(O-METHYL-SERINE)-5-MONOPHOSPHATE HETNAM PLV N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN- HETNAM 2 PLV 4-YL}METHYL)-O-METHYL-L-SERINE FORMUL PLV C12 H19 N2 O8 P1 RESIDUE PLW 34 CONECT O 1 C CONECT C 3 O C1 OXT CONECT C1 4 C C2 N H1 CONECT C2 4 C1 H21C H22C H23C CONECT N 3 C1 C4 N1 CONECT C4 3 N C3 C5 CONECT C3 3 C4 N2 H3 CONECT N2 2 C3 N1 CONECT N1 2 N N2 CONECT C5 4 C4 N3 C6 H5 CONECT N3 3 C5 H31N H32N CONECT C6 4 C5 C7 C8 H6 CONECT C7 4 C6 H71C H72C H73C CONECT C8 4 C6 C9 H81C H82C CONECT C9 4 C8 H91C H92C H93C CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT HXT 1 OXT CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 END HET PLW 34 HETNAM PLW (2S)-2-[5-(1S,2S)-(1-AMINO-2-METHYL-BUTYL)-[1,2,3]TRIAZ HETNAM 2 PLW OL-1-YL]-PROPIONIC ACID FORMUL PLW C10 H18 N4 O2 RESIDUE PLX 141 CONECT C23 4 C22 H231 H232 H233 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 O7 O6 H6 CONECT O7 2 C6 HO7 CONECT O6 2 C6 C4 CONECT C4 4 O6 C3 C5 H4 CONECT C3 4 C4 O4 H31 H32 CONECT O4 2 C3 P1 CONECT P1 4 O4 O1 O2 O3 CONECT O1 2 P1 C2 CONECT C2 4 O1 C1 H21 H22 CONECT C1 4 C2 N1 H11 H12 CONECT N1 4 C1 C1C C1B C1A CONECT C1C 4 N1 H1C1 H1C2 H1C3 CONECT C1B 4 N1 H1B1 H1B2 H1B3 CONECT C1A 4 N1 H1A1 H1A2 H1A3 CONECT O2 1 P1 CONECT C5 4 C4 O8 H51 H52 CONECT O8 2 C5 C24 CONECT C24 4 O8 O9 C25 H24 CONECT O9 2 C24 HO9 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 H391 H392 H393 CONECT O3 2 P1 HO3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H4 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H1C3 1 C1C CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H1B3 1 C1B CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1A3 1 C1A CONECT H51 1 C5 CONECT H52 1 C5 CONECT H24 1 C24 CONECT HO9 1 O9 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HO3 1 O3 END HET PLX 141 HETNAM PLX (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-D HETNAM 2 PLX IMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHA HETNAM 3 PLX OCTACOSANE-6,6,11-TRIOL FORMUL PLX C42 H89 N1 O8 P1 1+ RESIDUE PLY 49 CONECT C1 3 O2 C2 H11 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 CA H91 H92 CONECT CA 4 C9 CB HA1 HA2 CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CE HD1 HD2 CONECT CE 4 CD CF HE1 HE2 CONECT CF 4 CE CG HF1 HF2 CONECT CG 4 CF HG1 HG2 HG3 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET PLY 49 HETNAM PLY PALMITOYL FORMUL PLY C16 H32 O1 RESIDUE PLZ 41 CONECT N1 2 C12 C16 CONECT C2A 4 C12 H2A1 H2A2 H2A3 CONECT O3 2 C13 HO3 CONECT C4A 4 N9 C19 H4A1 H4A2 CONECT C5 4 C6 C8 H51 H52 CONECT C6 4 C5 C1 H61 H62 CONECT P 4 O4P O2P O1P O3P CONECT N9 3 C4A C8 HN9 CONECT C8 4 C5 N9 H81 H82 CONECT C1 3 C6 O2 O4 CONECT O2 2 C1 HO2 CONECT O4 1 C1 CONECT C19 3 C4A C13 C15 CONECT C13 3 O3 C19 C12 CONECT C12 3 N1 C2A C13 CONECT C16 3 N1 C15 H16 CONECT C15 3 C19 C16 C5M CONECT C5M 4 C15 O4P H5M1 H5M2 CONECT O4P 2 P C5M CONECT O2P 1 P CONECT O1P 2 P HO1P CONECT O3P 2 P HO3P CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN9 1 N9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO2 1 O2 CONECT H16 1 C16 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HO1P 1 O1P CONECT HO3P 1 O3P END HET PLZ 41 HETNAM PLZ 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN HETNAM 2 PLZ -4-YL}METHYL)AMINO]BUTANOIC ACID FORMUL PLZ C12 H19 N2 O7 P1 RESIDUE PM0 149 CONECT OAA 1 CAB CONECT CAB 3 OAA CAC CAL CONECT CAC 3 CAB CAD CAG CONECT CAD 3 CAC OAE CAF CONECT OAE 1 CAD CONECT CAF 4 CAD HAF HAFA HAFB CONECT CAG 3 CAC OAH CAI CONECT OAH 2 CAG H4 CONECT CAI 4 CAG OAJ CBR HAI CONECT OAJ 2 CAI CAK CONECT CAK 4 OAJ HAK HAKA HAKB CONECT CAL 4 CAB CAM OAO CBR CONECT CAM 3 CAL OAN CBU CONECT OAN 1 CAM CONECT OAO 2 CAL CAP CONECT CAP 4 OAO CAQ OBQ HAP CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ OAS CBM HAR CONECT OAS 2 CAR CAT CONECT CAT 4 OAS CAU OBL HAT CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU OAW CBH HAV CONECT OAW 2 CAV CAX CONECT CAX 4 OAW CAY OBG HAX CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA OBB CBC CONECT CBA 4 CAZ HBA HBAA HBAB CONECT OBB 2 CAZ HOBB CONECT CBC 4 CAZ OBD CBE HBC CONECT OBD 2 CBC HOBD CONECT CBE 4 CBC CBF OBG HBE CONECT CBF 4 CBE HBF HBFA HBFB CONECT OBG 2 CAX CBE CONECT CBH 4 CAV OBI CBJ HBH CONECT OBI 2 CBH HOBI CONECT CBJ 4 CBH CBK OBL HBJ CONECT CBK 4 CBJ HBK HBKA HBKB CONECT OBL 2 CAT CBJ CONECT CBM 4 CAR OBN CBO HBM CONECT OBN 2 CBM HOBN CONECT CBO 4 CBM CBP OBQ HBO CONECT CBP 4 CBO HBP HBPA HBPB CONECT OBQ 2 CAP CBO CONECT CBR 4 CAI CAL CBS HBR CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 3 CBS CBU CBV CONECT CBU 3 CAM CBT CBY CONECT CBV 3 CBT CBW HBV CONECT CBW 3 CBV CBX CCA CONECT CBX 3 CBW CBY CCE CONECT CBY 3 CBU CBX OBZ CONECT OBZ 2 CBY HOBZ CONECT CCA 3 CBW CCB HCA CONECT CCB 3 CCA CCC OCG CONECT CCC 3 CCB CCD CCE CONECT CCD 4 CCC HCD HCDA HCDB CONECT CCE 3 CBX CCC OCF CONECT OCF 2 CCE HOCF CONECT OCG 2 CCB CCH CONECT CCH 4 OCG OCI CCO HCH CONECT OCI 2 CCH CCJ CONECT CCJ 4 OCI CCK CCL HCJ CONECT CCK 4 CCJ HCK HCKA HCKB CONECT CCL 4 CCJ OCM CCN HCL CONECT OCM 2 CCL HOCM CONECT CCN 4 CCL CCO OCP HCN CONECT CCO 4 CCH CCN HCO HCOA CONECT OCP 2 CCN CCQ CONECT CCQ 4 OCP OCR CCY HCQ CONECT OCR 2 CCQ CCS CONECT CCS 4 OCR CCT CCU HCS CONECT CCT 4 CCS HCT HCTA HCTB CONECT CCU 4 CCS OCV CCW HCU CONECT OCV 2 CCU HOCV CONECT CCW 4 CCU OCX CCY HCW CONECT OCX 2 CCW HOCX CONECT CCY 4 CCQ CCW HCY HCYA CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT H4 1 OAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAKB 1 CAK CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HOBB 1 OBB CONECT HBC 1 CBC CONECT HOBD 1 OBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBFB 1 CBF CONECT HBH 1 CBH CONECT HOBI 1 OBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBKB 1 CBK CONECT HBM 1 CBM CONECT HOBN 1 OBN CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBPB 1 CBP CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBV 1 CBV CONECT HOBZ 1 OBZ CONECT HCA 1 CCA CONECT HCD 1 CCD CONECT HCDA 1 CCD CONECT HCDB 1 CCD CONECT HOCF 1 OCF CONECT HCH 1 CCH CONECT HCJ 1 CCJ CONECT HCK 1 CCK CONECT HCKA 1 CCK CONECT HCKB 1 CCK CONECT HCL 1 CCL CONECT HOCM 1 OCM CONECT HCN 1 CCN CONECT HCO 1 CCO CONECT HCOA 1 CCO CONECT HCQ 1 CCQ CONECT HCS 1 CCS CONECT HCT 1 CCT CONECT HCTA 1 CCT CONECT HCTB 1 CCT CONECT HCU 1 CCU CONECT HOCV 1 OCV CONECT HCW 1 CCW CONECT HOCX 1 OCX CONECT HCY 1 CCY CONECT HCYA 1 CCY END HET PM0 149 HETSYN PM0 (1S,4aS,12aS)-3-acetyl-9-{[2,6-dideoxy-3-O-(2,6-dideoxy HETSYN 2 PM0 -beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyran HETSYN 3 PM0 osyl]oxy}-2,6,7-trihydroxy-1-methoxy-8-methyl-4,5-dioxo HETSYN 4 PM0 -1,5,12,12a-tetrahydrotetracen-4a(4H)-yl 2,6-dideoxy-3- HETSYN 5 PM0 C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-b HETSYN 6 PM0 eta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arab HETSYN 7 PM0 ino-hexopyranoside HETNAM PM0 premithramycin B FORMUL PM0 C53 H72 O24 RESIDUE PM1 41 CONECT C1 3 C2 C6 C23 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 C10 CONECT C4 3 N3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 N3 C11 C13 CONECT C11 3 C10 N12 N35 CONECT N12 2 C4 C11 CONECT C13 3 C10 C14 O34 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C23 3 C1 C24 O33 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 F36 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 F39 CONECT O33 1 C23 CONECT O34 1 C13 CONECT N35 3 C11 H351 H352 CONECT F36 1 C25 CONECT F39 1 C29 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H351 1 N35 CONECT H352 1 N35 END HET PM1 41 HETNAM PM1 [2-AMINO-6-(2,6-DIFLUORO-BENZOYL)-IMIDAZO[1,2-A]PYRIDIN HETNAM 2 PM1 -3-YL]-PHENYL-METHANONE FORMUL PM1 C21 H13 F2 N3 O2 RESIDUE PM2 59 CONECT C1 3 C2 C3 C13 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 C7 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 4 C4 N8 H7C1 H7C2 CONECT N8 3 C7 H8N1 H8N2 CONECT C9 4 C10 C13 H9C1 H9C2 CONECT C10 4 C9 N14 H101 H102 CONECT C11 3 O12 N14 C17 CONECT O12 1 C11 CONECT C13 4 C1 C9 C16 H13 CONECT N14 3 C10 C11 C15 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C13 C15 H161 H162 CONECT C17 3 C11 C18 C19 CONECT C18 3 C17 C20 H18 CONECT C19 3 C17 N21 H19 CONECT C20 3 C18 C22 C23 CONECT N21 2 C19 C23 CONECT C22 4 C20 C24 H221 H222 CONECT C23 3 C20 N21 H23 CONECT C24 4 C22 C25 H241 H242 CONECT C25 3 C24 C26 C27 CONECT C26 3 C25 C28 H26 CONECT C27 3 C25 C29 H27 CONECT C28 3 C26 C30 H28 CONECT C29 3 C27 C30 H29 CONECT C30 3 C28 C29 H30 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8N1 1 N8 CONECT H8N2 1 N8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET PM2 59 HETSYN PM2 [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- HETSYN 2 PM2 PYRIDIN-3-YL)-METHANONE HETNAM PM2 1-[3-(1-{[5-(2-PHENYLETHYL)PYRIDIN-3-YL]CARBONYL}PIPERI HETNAM 2 PM2 DIN-4-YL)PHENYL]METHANAMINE FORMUL PM2 C26 H29 N3 O1 RESIDUE PM3 31 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH4 CONECT CH4 4 CZ P HH42 HH43 CONECT P 4 CH4 O1 O2 O3 CONECT O1 2 P HO1 CONECT O2 1 P CONECT O3 2 P HO3 CONECT C 3 CA OXT O CONECT OXT 2 C HO CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH42 1 CH4 CONECT HH43 1 CH4 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO 1 OXT END HET PM3 31 HETNAM PM3 2-AMINO-3-(4-PHOSPHONOMETHYL-PHENYL)-PROPIONIC ACID FORMUL PM3 C10 H14 N1 O5 P1 RESIDUE PM4 61 CONECT O23 2 P24 H23 CONECT P24 4 O23 O26 O27 H24 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H41 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 S1 H431 H432 CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41A H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H23 1 O23 CONECT H24 1 P24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H41 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET PM4 61 HETNAM PM4 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3, HETNAM 2 PM4 3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEXANETHIO HETNAM 3 PM4 ATE FORMUL PM4 C17 H33 N2 O7 P1 S1 RESIDUE PM5 64 CONECT O23 2 P24 H23 CONECT P24 4 O23 O26 O27 H24 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H41 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 S1 H431 H432 CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41A H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT H23 1 O23 CONECT H24 1 P24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H41 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET PM5 64 HETNAM PM5 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3, HETNAM 2 PM5 3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHI HETNAM 3 PM5 OATE FORMUL PM5 C18 H35 N2 O7 P1 S1 RESIDUE PM6 14 CONECT N9 3 C4 C8 HN9 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 S6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT S6 2 C6 HS6 CONECT HN9 1 N9 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HS6 1 S6 END HET PM6 14 HETSYN PM6 6-Mercaptopurine HETNAM PM6 9H-purine-6-thiol FORMUL PM6 C5 H4 N4 S1 RESIDUE PM8 73 CONECT O23 2 P24 H23 CONECT P24 4 O23 O26 O27 H24 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H41 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 S1 H431 H432 CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41A H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H23 1 O23 CONECT H24 1 P24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H41 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET PM8 73 HETNAM PM8 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3, HETNAM 2 PM8 3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) DECANETHIO HETNAM 3 PM8 ATE FORMUL PM8 C21 H41 N2 O7 P1 S1 RESIDUE PM9 43 CONECT N 2 C4A CA CONECT C 3 O2 O1 CA CONECT O2 1 C CONECT CB 4 CG CA HBC1 HBC2 CONECT CG 4 CB SD HGC1 HGC2 CONECT SD 2 CG CE CONECT CE 4 SD HEC1 HEC2 HEC3 CONECT O1 2 C H1 CONECT C2 3 C2A C3 N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 N C4 H4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 HN CONECT O1P 1 P CONECT O3P 2 P H3P CONECT O3 2 C3 H3 CONECT O2P 2 P H2P CONECT O4P 2 C5A P CONECT CA 3 N C CB CONECT P 4 O1P O3P O2P O4P CONECT H4 1 C4A CONECT H1 1 O1 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HEC3 1 CE CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H3 1 O3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT HN 1 N1 END HET PM9 43 HETNAM PM9 (2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHY HETNAM 2 PM9 L]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}-4-(METHYLSULFANYL HETNAM 3 PM9 )BUTANOIC ACID FORMUL PM9 C13 H19 N2 O7 P1 S1 RESIDUE PMA 24 CONECT C1 3 C2 C3 C9 CONECT C2 3 C1 C6 C10 CONECT C3 3 C1 C5 H3 CONECT C4 3 C5 C6 C7 CONECT C5 3 C3 C4 C8 CONECT C6 3 C2 C4 H6 CONECT C7 3 C4 O5 O6 CONECT C8 3 C5 O7 O8 CONECT C9 3 C1 O1 O2 CONECT C10 3 C2 O3 O4 CONECT O1 1 C9 CONECT O2 2 C9 HO2 CONECT O3 1 C10 CONECT O4 2 C10 HO4 CONECT O5 1 C7 CONECT O6 2 C7 HO6 CONECT O7 1 C8 CONECT O8 2 C8 HO8 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO8 1 O8 END HET PMA 24 HETNAM PMA PYROMELLITIC ACID FORMUL PMA C10 H6 O8 RESIDUE PMB 16 CONECT C1 3 C2 C6 S1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 HG CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S1 4 C1 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT HG 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3 1 O3 END HET PMB 16 HETNAM PMB PARA-MERCURY-BENZENESULFONIC ACID FORMUL PMB C6 H5 Hg1 O3 S1 RESIDUE PMC 22 CONECT C2 3 C3 N1 C CONECT C3 3 C2 CA C4 CONECT CA 4 C3 P1 HCA1 HCA2 CONECT P1 4 CA O3 O2 O1 CONECT O3 2 P1 HO3 CONECT O2 2 P1 HO2 CONECT O1 1 P1 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 N1 HC6 CONECT N1 2 C2 C6 CONECT C 3 C2 OC1 OC2 CONECT OC1 1 C CONECT OC2 2 C HC2O CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC2O 1 OC2 END HET PMC 22 HETNAM PMC 3-(PHOSPHONOMETHYL)PYRIDINE-2-CARBOXYLIC ACID FORMUL PMC C7 H8 N1 O5 P1 RESIDUE PMD 45 CONECT C2B 3 N1' N2' N3' CONECT C4B 3 C4 N3' N4' CONECT C4 3 C4B C8 N5' CONECT C6B 3 C7B C9B N5' CONECT C7B 3 C6B N8' H7'1 CONECT C8 3 C4 N1' N8' CONECT C9B 4 C6B N0' H9'1 H9'2 CONECT C0' 3 C1' C5' N0' CONECT C1' 3 C0' C2' H1'1 CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C0' C4' C6' CONECT C6' 3 C5' C6 H6'1 CONECT C6 3 C6' C7' H61 CONECT C7' 3 C6 C8' CC' CONECT C8' 3 C7' C9' H8'1 CONECT C9' 3 C8' CA' H9B CONECT CA' 3 C9' CB' H10' CONECT CB' 3 CA' CC' H11' CONECT CC' 3 C7' CB' N0' CONECT N1' 2 C2B C8 CONECT N2' 3 C2B HN21 HN22 CONECT N3' 2 C2B C4B CONECT N4' 3 C4B HN41 HN42 CONECT N5' 2 C4 C6B CONECT N8' 2 C7B C8 CONECT N0' 3 C9B C0' CC' CONECT H7'1 1 C7B CONECT H9'1 1 C9B CONECT H9'2 1 C9B CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT H61 1 C6 CONECT H8'1 1 C8' CONECT H9B 1 C9' CONECT H10' 1 CA' CONECT H11' 1 CB' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HN41 1 N4' CONECT HN42 1 N4' END HET PMD 45 HETNAM PMD [N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPIN HETNAM 2 PMD E FORMUL PMD C21 H17 N7 RESIDUE PME 39 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 C7 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O5 O6 CONECT O5 1 C4 CONECT O6 2 C4 HO6 CONECT C7 3 C2 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 4 N9 C11 C18 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C10 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 C21 CONECT C21 4 O20 H211 H212 H213 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO6 1 O6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET PME 39 HETSYN PME ASPARTAME HETNAM PME N-L-ALPHA-ASPARTYL L-PHENYLALANINE 1-METHYL ESTER FORMUL PME C14 H18 N2 O5 RESIDUE PMG 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT N 3 C4A CA HN CONECT CA 4 N CB2 CB1 C CONECT CB2 4 CA HB21 HB22 HB23 CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT HN 1 N CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 OE1 CONECT HXT 1 OXT END HET PMG 47 HETSYN PMG N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE HETNAM PMG N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN- HETNAM 2 PMG 4-YL}METHYL)-2-METHYL-L-GLUTAMIC ACID FORMUL PMG C14 H21 N2 O9 P1 RESIDUE PMH 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT N 3 C4A CA HN CONECT CA 3 N C CB CONECT C 3 CA O ND CONECT O 2 C HO CONECT ND 2 C OG CONECT OG 2 ND CB CONECT CB 3 CA OG HB CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT HN 1 N CONECT HO 1 O CONECT HB 1 CB END HET PMH 36 HETSYN PMH PMP-HYDROXYISOXAZOLE, PYRIDOXAMINE-5-PHOSPHATE-HYDROXYI HETSYN 2 PMH SOXAZOLE HETNAM PMH (5-HYDROXY-4-{[(3-HYDROXYISOXAZOL-4-YL)AMINO]METHYL}-6- HETNAM 2 PMH METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE FORMUL PMH C11 H14 N3 O7 P1 RESIDUE PMI 26 CONECT O14 1 P10 CONECT P10 4 O14 O12 O13 C8' CONECT O12 2 P10 HO12 CONECT O13 2 P10 HO13 CONECT C8' 4 P10 C9' N11 C7' CONECT C9' 4 C8' C2' H9'1 H9'2 CONECT C2' 3 C9' C1' C3' CONECT N11 3 C8' H111 H112 CONECT C7' 4 C8' C1' H7'1 H7'2 CONECT C1' 3 C2' C7' C6' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C2' C4' H3' CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H111 1 N11 CONECT H112 1 N11 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' END HET PMI 26 HETSYN PMI 2-AMINOINDAN-2-PHOSPHONIC ACID HETNAM PMI (2-AMINO-2,3-DIHYDRO-1H-INDEN-2-YL)PHOSPHONIC ACID FORMUL PMI C9 H12 N1 O3 P1 RESIDUE PMJ 68 CONECT C7 4 S8 C4 H7 H7A CONECT S8 4 C7 O10 O9 N11 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT O10 1 S8 CONECT O9 1 S8 CONECT N11 3 S8 C12 HN11 CONECT C12 4 N11 C30 C13 H12 CONECT C30 4 C12 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 N33 H32 H32A CONECT N33 3 C32 C34 HN33 CONECT C34 3 N33 N35 N37 CONECT N35 3 C34 HN35 HN3A CONECT N37 2 C34 HN37 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C21 H20 H20A CONECT C21 3 C20 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C27 C23 CONECT C27 3 C24 N28 N29 CONECT N28 2 C27 HN28 CONECT N29 3 C27 HN29 HN2A CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN33 1 N33 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT HN37 1 N37 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H26 1 C26 CONECT H25 1 C25 CONECT HN28 1 N28 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT H23 1 C23 CONECT H22 1 C22 END HET PMJ 68 HETNAM PMJ N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzy HETNAM 2 PMJ l)glycinamide FORMUL PMJ C23 H32 N8 O4 S1 RESIDUE PMK 104 CONECT O1 2 PBV H1 CONECT CAA 4 CAM HAA2 HAA1 HAA3 CONECT CAB 4 CBL HAB2 HAB1 HAB3 CONECT CAC 4 CBM HAC1 HAC2 HAC3 CONECT CAD 4 CBN HAD1 HAD2 HAD3 CONECT CAE 4 CBO HAE3 HAE1 HAE2 CONECT CAF 4 CBP HAF1 HAF3 HAF2 CONECT OAG 1 PBV CONECT OAL 2 PBV H2 CONECT CAM 4 CAA CAN HAM1 HAM2 CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO2 HAO1 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 4 CAP CAY HAQ2 HAQ1 CONECT CAR 4 CAX CAZ HAR1 HAR2 CONECT CAS 4 CBA CBC HAS1 HAS2 CONECT CAT 4 CBB CBD HAT2 HAT1 CONECT CAU 4 CBE CBG HAU1 HAU2 CONECT CAV 4 CBF CBH HAV2 HAV1 CONECT CAX 4 CAR OBI HAX2 HAX1 CONECT CAY 4 CAQ CBL HAY2 HAY1 CONECT CAZ 4 CAR CBM HAZ1 HAZ2 CONECT CBA 4 CAS CBL HBA2 HBA1 CONECT CBB 4 CAT CBM HBB1 HBB2 CONECT CBC 4 CAS CBN HBC2 HBC1 CONECT CBD 4 CAT CBO HBD2 HBD1 CONECT CBE 4 CAU CBN HBE2 HBE1 CONECT CBF 4 CAV CBO HBF1 HBF2 CONECT CBG 4 CAU CBP HBG2 HBG1 CONECT CBH 4 CAV CBP HBH1 HBH2 CONECT OBI 2 CAX PBV CONECT CBL 4 CAB CAY CBA HBL1 CONECT CBM 4 CAC CAZ CBB HBM1 CONECT CBN 4 CAD CBC CBE HBN1 CONECT CBO 4 CAE CBD CBF HBO1 CONECT CBP 4 CAF CBG CBH HBP1 CONECT PBV 4 O1 OAG OAL OBI CONECT H1 1 O1 CONECT HAA2 1 CAA CONECT HAA1 1 CAA CONECT HAA3 1 CAA CONECT HAB2 1 CAB CONECT HAB1 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAE3 1 CAE CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF3 1 CAF CONECT HAF2 1 CAF CONECT H2 1 OAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO2 1 CAO CONECT HAO1 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ2 1 CAQ CONECT HAQ1 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAT2 1 CAT CONECT HAT1 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV2 1 CAV CONECT HAV1 1 CAV CONECT HAX2 1 CAX CONECT HAX1 1 CAX CONECT HAY2 1 CAY CONECT HAY1 1 CAY CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBA2 1 CBA CONECT HBA1 1 CBA CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC2 1 CBC CONECT HBC1 1 CBC CONECT HBD2 1 CBD CONECT HBD1 1 CBD CONECT HBE2 1 CBE CONECT HBE1 1 CBE CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG2 1 CBG CONECT HBG1 1 CBG CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBL1 1 CBL CONECT HBM1 1 CBM CONECT HBN1 1 CBN CONECT HBO1 1 CBO CONECT HBP1 1 CBP END HET PMK 104 HETNAM PMK (4R,8S,16S,20R)-4,8,12,16,20-pentamethylheptacosyl dihy HETNAM 2 PMK drogen phosphate FORMUL PMK C32 H67 O4 P1 RESIDUE PML 23 CONECT C1 3 O11 O12 C2 CONECT O11 1 C1 CONECT O12 2 C1 H12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 H72 CONECT H12 1 O12 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H72 1 O72 END HET PML 23 HETNAM PML PIMELIC ACID FORMUL PML C7 H12 O4 RESIDUE PMM 26 CONECT N5 2 C6 C4A CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 N5 C4 C8A CONECT C8A 3 N8 N1 C4A CONECT C9 4 C6 O10 H91 H92 CONECT O10 2 C9 PA CONECT PA 4 O10 O1P O2P O3P CONECT O1P 1 PA CONECT O2P 2 PA HOP2 CONECT O3P 2 PA HOP3 CONECT H7 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PMM 26 HETNAM PMM PTERIN-6-YL-METHYL-MONOPHOSPHATE FORMUL PMM C7 H8 N5 O5 P1 RESIDUE PMN 59 CONECT O16 2 C10 C15 CONECT O19 1 C5 CONECT O20 1 C1 CONECT O30 2 C25 HO30 CONECT O31 2 C23 HO31 CONECT O32 1 C21 CONECT O33 2 C21 HO33 CONECT N28 3 C1 C24 HN28 CONECT C1 3 O20 N28 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C9 C18 CONECT C5 3 O19 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 C13 C14 CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 O16 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C15 H12 CONECT C13 4 C8 C12 H131 H132 CONECT C14 4 C8 C15 H141 H142 CONECT C15 4 O16 C12 C14 C17 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT C21 3 O32 O33 C22 CONECT C22 3 C21 C23 C27 CONECT C23 3 O31 C22 C24 CONECT C24 3 N28 C23 C25 CONECT C25 3 O30 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT HO30 1 O30 CONECT HO31 1 O31 CONECT HO33 1 O33 CONECT HN28 1 N28 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H26 1 C26 CONECT H27 1 C27 END HET PMN 59 HETNAM PMN PLATENSIMYCIN FORMUL PMN C24 H27 N1 O7 RESIDUE PMO 41 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1' CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 O10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C7A C6 H71 CONECT O10 2 C5 C11 CONECT C11 4 O10 H111 H112 H113 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT H21 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET PMO 41 HETSYN PMO PHOSPORIC ACID MONO-[3,4-DIHYDROXY-5-(5-METHOXY-BENZOIM HETSYN 2 PMO IDAZOL-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER HETNAM PMO N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHOXYBENZIMIDAZOLE FORMUL PMO C13 H17 N2 O8 P1 RESIDUE PMP 29 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT N4A 3 C4A HNA1 HNA2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HNA1 1 N4A CONECT HNA2 1 N4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PMP 29 HETSYN PMP PYRIDOXAMINE-5'-PHOSPHATE HETNAM PMP 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE FORMUL PMP C8 H13 N2 O5 P1 RESIDUE PMQ 20 CONECT C17 3 O18 N19 OXT CONECT O18 1 C17 CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT OXT 2 C17 HXT CONECT HXT 1 OXT END HET PMQ 20 HETNAM PMQ benzylcarbamic acid FORMUL PMQ C8 H9 N1 O2 RESIDUE PMR 77 CONECT MG 4 NB NC ND NA CONECT CBB 3 CAB HBB HBBA CONECT CAB 3 CBB C3B HAB CONECT C3B 3 CAB C2B C4B CONECT C2B 3 C3B CMB C1B CONECT CMB 4 C2B HMB HMBA HMBB CONECT C1B 3 C2B CHB NB CONECT CHB 3 C1B C4A HHB CONECT NB 3 MG C1B C4B CONECT C4B 3 C3B NB CHC CONECT CHC 3 C4B C1C HHC CONECT C1C 3 CHC NC C2C CONECT NC 3 MG C1C C4C CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC HMCA HMCB CONECT C3C 3 C2C CAC C4C CONECT CAC 4 C3C CBC HAC HACA CONECT CBC 4 CAC HBC HBCA HBCB CONECT C4C 3 NC C3C CHD CONECT CHD 3 C4C C1D HHD CONECT C1D 3 CHD C2D ND CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD HMDA HMDB CONECT ND 3 MG C1D C4D CONECT C4D 3 ND C3D CHA CONECT C3D 3 C2D C4D CAD CONECT CAD 3 C3D OAD CBD CONECT OAD 1 CAD CONECT CBD 4 CAD CGD CHA HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD C2O CONECT C2O 4 O2D H2O H2OA H2OB CONECT CHA 3 C4D CBD C1A CONECT C1A 3 CHA NA C2A CONECT NA 3 MG C1A C4A CONECT C4A 3 CHB NA C3A CONECT C3A 3 C4A CMA C2A CONECT CMA 4 C3A HMA HMAA HMAB CONECT C2A 3 C1A C3A CAA CONECT CAA 4 C2A CBA HAA HAAA CONECT CBA 4 CAA CGA HBA HBAA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA HO2A CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HAB 1 CAB CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HHD 1 CHD CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD CONECT HBD 1 CBD CONECT H2O 1 C2O CONECT H2OA 1 C2O CONECT H2OB 1 C2O CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HO2A 1 O2A END HET PMR 77 HETNAM PMR Protochlorophyllide FORMUL PMR C35 H32 Mg1 N4 O5 2+ RESIDUE PMS 19 CONECT C 4 S C1 H2A H1 CONECT S 4 C O3S O2S O1S CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3S 2 S HO3S CONECT O2S 1 S CONECT O1S 1 S CONECT H2A 1 C CONECT H1 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO3S 1 O3S END HET PMS 19 HETNAM PMS phenylmethanesulfonic acid FORMUL PMS C7 H8 O3 S1 RESIDUE PMT 69 CONECT O11 1 P' CONECT P' 4 O11 O12 O13 O7' CONECT O12 2 P' HP' CONECT O13 2 P' H4 CONECT O7' 2 P' C7' CONECT C7' 4 O7' C6' H7'1 H7'2 CONECT C6' 4 C7' C9' C8' C5' CONECT C9' 4 C6' H9'1 H9'2 H9'3 CONECT C8' 4 C6' H8'1 H8'2 H8'3 CONECT C5' 4 C6' O5' C4' H1 CONECT O5' 2 C5' H5' CONECT C4' 3 C5' O4' N3' CONECT O4' 1 C4' CONECT N3' 3 C4' C3' H3' CONECT C3' 4 N3' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 3 C2' O1' OP2 CONECT O1' 1 C1' CONECT OP2 2 C1' P CONECT P 4 OP2 OP1 OP3 O5B CONECT OP1 1 P CONECT OP3 2 P H3P CONECT O5B 2 P C5B CONECT C5B 4 O5B C4B H5'1 H5'' CONECT C4B 4 C5B O4B C3B H4' CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B H3 CONECT C2B 4 C3B O2' C1B H2' CONECT O2' 2 C2B H2 CONECT C1B 4 O4B C2B N1 H1' CONECT N1 3 C1B C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HP' 1 O12 CONECT H4 1 O13 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H1 1 C5' CONECT H5' 1 O5' CONECT H3' 1 N3' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3P 1 OP3 CONECT H5'1 1 C5B CONECT H5'' 1 C5B CONECT H4' 1 C4B CONECT H3B 1 C3B CONECT H3 1 O3' CONECT H2' 1 C2B CONECT H2 1 O2' CONECT H1' 1 C1B CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET PMT 69 HETSYN PMT 4'-PHOSPHOPANTOTHENOYL- CYTIDINE-5'-MONOPHOSPHATE HETNAM PMT PHOSPHORIC ACID MONO-[3-(3-{[5-(4-AMINO-2-OXO-2H-PYRIMI HETNAM 2 PMT DIN-1-YL)-3,4- DIHYDROXY-TETRAHYDRO-FURAN-2- YLMETHOXY] HETNAM 3 PMT -HYDROXY-PHOSPHORYLOXY}-3-OXO-PROPYLCARBAMOYL)-3-HYDROX HETNAM 4 PMT Y-2,2- DIMETHYL-PROPYL] ESTER FORMUL PMT C18 H30 N4 O15 P2 RESIDUE PMU 46 CONECT C1 4 N1 C9 H1 H1A CONECT N1 3 C1 C5 C8 CONECT O1 2 C2 HO1 CONECT C2 3 O1 C3 C7 CONECT O2 2 C10 HO2 CONECT C3 3 C2 C4 H3 CONECT O3 2 C9 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C15 CONECT C8 4 N1 C10 H8 H8A CONECT C9 4 C1 O3 C10 H9 CONECT C10 4 O2 C8 C9 H10 CONECT C11 4 C12 C18 C19 H11 CONECT C12 4 C11 H12 H12A H12B CONECT C15 3 C7 N16 C20 CONECT N16 2 C15 C17 CONECT C17 3 N16 N18 N21 CONECT C18 4 C11 H18 H18A H18B CONECT N18 2 C17 C19 CONECT C19 3 C11 N18 C20 CONECT C20 3 C15 C19 H20 CONECT N21 3 C17 HN21 HN2A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT HN2A 1 N21 END HET PMU 46 HETNAM PMU (3S,4S)-1-{3-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-4- HETNAM 2 PMU hydroxyphenyl}pyrrolidine-3,4-diol FORMUL PMU C17 H22 N4 O3 RESIDUE PMV 27 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP3 OP1 O5 CONECT OP3 2 P HOP3 CONECT OP1 1 P CONECT O5 2 P C5 CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O3A C3A C2 CONECT O3A 2 C3 HO3A CONECT C3A 4 C3 H3A1 H3A2 H3A3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO3A 1 O3A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3A3 1 C3A CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET PMV 27 HETSYN PMV PHOSPHOMEVALONATE HETNAM PMV (3R)-3-HYDROXY-3-METHYL-5-(PHOSPHONOOXY)PENTANOIC ACID FORMUL PMV C6 H13 O7 P1 RESIDUE PMX 36 CONECT C 3 O CA OXT CONECT N 3 CA CAF HN CONECT O 1 C CONECT CL 1 CAS CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT OAA 1 CAF CONECT CAC 3 CAK CD2 HAC CONECT CAD 3 CAE CAN HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 N OAA CAE CONECT CAK 3 CAC OAL CAS CONECT OAL 2 CAK HOAL CONECT OAM 1 CAN CONECT CAN 3 CAD OAM OAU CONECT CAS 3 CL CAK CD1 CONECT OAU 2 CAN CAV CONECT CAV 4 OAU HAV HAVA HAVB CONECT CD1 3 CG CAS HD1 CONECT CD2 3 CG CAC HD2 CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HOAL 1 OAL CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HOXT 1 OXT END HET PMX 36 HETSYN PMX (+)-Xylariamide A HETNAM PMX 3-chloro-N-[(2E)-4-methoxy-4-oxobut-2-enoyl]-L-tyrosine FORMUL PMX C14 H14 Cl1 N1 O6 RESIDUE PMY 144 CONECT NA 3 C1 HA1 HA2 CONECT C1 3 NA O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 NB C3 H2 CONECT NB 3 C2 HB1 HB2 CONECT C3 4 C2 NC H3E H3X CONECT NC 3 C3 C6 HNC CONECT ND 3 C4 HD1 HD2 CONECT C4 3 ND O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H5E H5X CONECT C6 4 NC C5 C7 H6 CONECT C7 3 C6 NE NG CONECT NE 2 C7 C8 CONECT C8 3 NE C9 NF CONECT NG 2 C7 C10 CONECT C10 3 NG C9 C12 CONECT C9 3 C8 C10 CA CONECT NF 3 C8 HF1 HF2 CONECT CA 4 C9 HAA HAB HAC CONECT C12 3 C10 O12 NH CONECT O12 1 C12 CONECT NH 3 C12 C13 HNH CONECT C13 4 NH C14 C30 H13 CONECT C14 4 C13 OH1 C27 H14 CONECT OH1 2 C14 HO1 CONECT C27 3 C14 NJ C28 CONECT NJ 2 C27 C29 CONECT C28 3 C27 NI H28 CONECT C29 3 NJ NI H29 CONECT NI 3 C28 C29 HNI CONECT C30 3 C13 O30 NK CONECT O30 1 C30 CONECT NK 3 C30 C31 HNK CONECT C31 4 NK CB C33 H31 CONECT CB 4 C31 HBA HBB HBC CONECT C33 4 C31 OH2 C34 H33 CONECT OH2 2 C33 HO2 CONECT C34 4 C33 CC C36 H34 CONECT CC 4 C34 HCA HCB HCC CONECT C36 3 C34 O36 NL CONECT O36 1 C36 CONECT NL 3 C36 C37 HNL CONECT C37 4 NL C38 C40 H37 CONECT C38 4 C37 OH3 CD H38 CONECT OH3 2 C38 HO3 CONECT CD 4 C38 HDA HDB HDC CONECT C40 3 C37 O40 NM CONECT O40 1 C40 CONECT NM 3 C40 C41 HNM CONECT C41 4 NM C42 H1E H1X CONECT C42 4 C41 C43 H2E H2X CONECT C43 3 C42 S43 NN CONECT S43 2 C43 C44 CONECT C44 3 S43 C45 H44 CONECT NN 2 C43 C45 CONECT C45 3 C44 NN C46 CONECT C46 3 C45 S46 NO CONECT S46 2 C46 C47 CONECT C47 3 S46 C48 H47 CONECT NO 2 C46 C48 CONECT C48 3 C47 NO C49 CONECT C49 3 C48 O49 NP CONECT O49 1 C49 CONECT NP 3 C49 C51 HNP CONECT C51 4 NP C52 H6E H6X CONECT C52 4 C51 C53 H7E H7X CONECT C53 4 C52 NQ H8E H8X CONECT NQ 3 C53 C54 HNQ CONECT CE 4 C54 HEA HEB HEC CONECT C54 4 NQ CE C56 H54 CONECT C56 3 C54 C57 C61 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C61 H60 CONECT C61 3 C56 C60 H61 CONECT HA1 1 NA CONECT HA2 1 NA CONECT H2 1 C2 CONECT HB1 1 NB CONECT HB2 1 NB CONECT H3E 1 C3 CONECT H3X 1 C3 CONECT HNC 1 NC CONECT HD1 1 ND CONECT HD2 1 ND CONECT H5E 1 C5 CONECT H5X 1 C5 CONECT H6 1 C6 CONECT HF1 1 NF CONECT HF2 1 NF CONECT HAA 1 CA CONECT HAB 1 CA CONECT HAC 1 CA CONECT HNH 1 NH CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO1 1 OH1 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HNI 1 NI CONECT HNK 1 NK CONECT H31 1 C31 CONECT HBA 1 CB CONECT HBB 1 CB CONECT HBC 1 CB CONECT H33 1 C33 CONECT HO2 1 OH2 CONECT H34 1 C34 CONECT HCA 1 CC CONECT HCB 1 CC CONECT HCC 1 CC CONECT HNL 1 NL CONECT H37 1 C37 CONECT H38 1 C38 CONECT HO3 1 OH3 CONECT HDA 1 CD CONECT HDB 1 CD CONECT HDC 1 CD CONECT HNM 1 NM CONECT H1E 1 C41 CONECT H1X 1 C41 CONECT H2E 1 C42 CONECT H2X 1 C42 CONECT H44 1 C44 CONECT H47 1 C47 CONECT HNP 1 NP CONECT H6E 1 C51 CONECT H6X 1 C51 CONECT H7E 1 C52 CONECT H7X 1 C52 CONECT H8E 1 C53 CONECT H8X 1 C53 CONECT HNQ 1 NQ CONECT HEA 1 CE CONECT HEB 1 CE CONECT HEC 1 CE CONECT H54 1 C54 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H61 1 C61 END HET PMY 144 HETSYN PMY AGLYCON OF (S)-N1-[3-[(1-PHENYLETHYL)AMINO]-PROPYL]BLEO HETSYN 2 PMY MYCINAMIDE HETNAM PMY AGLYCON OF PEPLOMYCIN FORMUL PMY C48 H67 N17 O10 S2 RESIDUE PMZ 45 CONECT S5 2 C5 C7 CONECT N1 3 C6 C12 CA1 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 CA2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 S5 C4 C6 CONECT C6 3 N1 C1 C5 CONECT C7 3 S5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N1 C7 C11 CONECT CA1 4 N1 CB1 HA11 HA12 CONECT CB1 4 CA1 CG HB11 HB12 CONECT CG 4 CB1 ND HG1 HG2 CONECT ND 3 CG CE1 CE2 CONECT CE1 4 ND HE11 HE12 HE13 CONECT CE2 4 ND HE21 HE22 HE23 CONECT CA2 3 C2 CB2 OB3 CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT OB3 1 CA2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 END HET PMZ 45 HETSYN PMZ ACETYLPROMAZINE HETNAM PMZ 1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-E HETNAM 2 PMZ THANONE FORMUL PMZ C19 H22 N2 O1 S1 RESIDUE PN0 49 CONECT N1 3 C2 C3 S2 CONECT N3 3 C16 O4 HN3 CONECT C4 4 C3 S1 H4 H4A CONECT C5 3 C6 C10 S2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 O1 CONECT C10 3 C5 C9 H10 CONECT C13 3 C12 N2 H13 CONECT C15 3 C11 C14 H15 CONECT C17 4 C1 H17 H17A H17B CONECT C1 4 C17 C2 S1 C18 CONECT C2 4 N1 C1 C16 H2 CONECT C3 4 N1 C4 H3 H3A CONECT S1 2 C4 C1 CONECT S2 4 N1 C5 O2 O3 CONECT C9 3 C8 C10 H9 CONECT O1 2 C8 C11 CONECT C11 3 C15 O1 C12 CONECT C12 3 C13 C11 H12 CONECT N2 2 C13 C14 CONECT C14 3 C15 N2 H14 CONECT O2 1 S2 CONECT O3 1 S2 CONECT C16 3 N3 C2 O5 CONECT O4 2 N3 HO4 CONECT O5 1 C16 CONECT C18 4 C1 H18 H18A H18B CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HO4 1 O4 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET PN0 49 HETSYN PN0 (3S)-N-hydroxy-2,2-dimethyl-4-{[4-(pyridin-4-yloxy)phen HETSYN 2 PN0 yl]sulfonyl}thiomorpholine-3-carboxamide HETNAM PN0 Prinomastat FORMUL PN0 C18 H21 N3 O5 S2 RESIDUE PN1 43 CONECT C8 3 C7 C9 H8 CONECT C5 3 C4 C7 C11 CONECT C6 4 C1 C12 C16 S1 CONECT N1 3 C3 C14 H1 CONECT C2 3 C12 O1 O2 CONECT N3 3 C12 C13 C15 CONECT C4 4 C5 C3 N2 H4 CONECT C1 4 C6 H1C1 H1C2 H1C3 CONECT C3 3 N1 C4 O3 CONECT C7 3 C8 C5 H7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 H11 CONECT C12 4 C6 C2 N3 H12 CONECT C13 4 N3 C14 S1 H13 CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 N3 C14 O4 CONECT C16 4 C6 H161 H162 H163 CONECT N2 3 C4 H2N1 H2N2 CONECT O1 1 C2 CONECT O2 2 C2 H2 CONECT O3 1 C3 CONECT O4 1 C15 CONECT S1 2 C6 C13 CONECT H8 1 C8 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H2 1 O2 END HET PN1 43 HETNAM PN1 (2S,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DI HETNAM 2 PN1 METHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOX HETNAM 3 PN1 YLIC ACID FORMUL PN1 C16 H19 N3 O4 S1 RESIDUE PN2 53 CONECT CA 3 N C CB CONECT N 3 CA HN1 HN2 CONECT C 2 CA O CONECT O 1 C CONECT CB 4 CA O5 HCB1 HCB2 CONECT O5 2 CB P6 CONECT P6 4 O5 O7 O8 O9 CONECT O7 2 P6 HOP6 CONECT O8 1 P6 CONECT O9 2 P6 C12 CONECT C11 4 C12 C13 C14 C10 CONECT C12 4 O9 C11 H121 H122 CONECT C13 4 C11 H131 H132 H133 CONECT C14 4 C11 H141 H142 H143 CONECT C10 4 C11 O10 C9 H10 CONECT O10 2 C10 H10O CONECT C9 3 C10 O39 N8 CONECT O39 1 C9 CONECT N8 3 C9 C7 HN8 CONECT C7 4 N8 C42 H71 H72 CONECT C42 4 C7 C43 H421 H422 CONECT C43 3 C42 O44 N4 CONECT O44 1 C43 CONECT N4 3 C43 C3 HN4 CONECT C3 4 N4 C47 H31 H2 CONECT C47 4 C3 S1 H471 H472 CONECT S1 2 C47 HS CONECT HN1 1 N CONECT HN2 1 N CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HOP6 1 O7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H10 1 C10 CONECT H10O 1 O10 CONECT HN8 1 N8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HN4 1 N4 CONECT H31 1 C3 CONECT H2 1 C3 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HS 1 S1 END HET PN2 53 HETSYN PN2 2-AMINO-3-(HYDROXY-(3-HYDROXY-3-[2-(MERCAPTO-ETHYLCARBA HETSYN 2 PN2 MOYL]-2,2-DIMETHYL-PROPOXY-PHOSPHORYLOXY)-PROPIONIC ACI HETSYN 3 PN2 D HETNAM PN2 4'-(3-AMINOPROPIONIC) PHOSPHOPANTETHEINE FORMUL PN2 C14 H26 N3 O8 P1 S1 RESIDUE PN3 43 CONECT C1 3 O2 N3 H1 CONECT O2 1 C1 CONECT N3 3 C1 O4 C5 CONECT O4 2 N3 HO4 CONECT C5 4 N3 C6 H5 H5A CONECT C6 4 C5 C7 N14 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT N14 3 C6 C15 HN14 CONECT C15 3 N14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 C20 C21 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT C21 4 C18 H21 H21A H21B CONECT H1 1 C1 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN14 1 N14 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET PN3 43 HETNAM PN3 tert-butyl {(2S)-1-[formyl(hydroxy)amino]-3-phenylpropa HETNAM 2 PN3 n-2-yl}carbamate FORMUL PN3 C15 H22 N2 O4 RESIDUE PN4 48 CONECT CAU 3 OAE CAV NAR CONECT OAE 1 CAU CONECT CAV 4 CAU OAG CAW HAV CONECT OAG 2 CAV HOAG CONECT CAW 4 CAV CAC CAB CAP CONECT CAC 4 CAW HAC HACA HACB CONECT CAB 4 CAW HAB HABA HABB CONECT CAP 4 CAW OAS HAP HAPA CONECT OAS 2 CAP HOAS CONECT NAR 3 CAU CAN HNAR CONECT CAN 4 NAR CAO HAN HANA CONECT CAO 4 CAN CAT HAO HAOA CONECT CAT 3 CAO OAD NAQ CONECT OAD 1 CAT CONECT CAA 4 CAJ HAA HAAA HAAB CONECT CAJ 4 CAA CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL NAQ HAM HAMA CONECT NAQ 3 CAT CAM HNAQ CONECT HAV 1 CAV CONECT HOAG 1 OAG CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HOAS 1 OAS CONECT HNAR 1 NAR CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAQ 1 NAQ END HET PN4 48 HETSYN PN4 N-Pentylpantothenamide HETNAM PN4 (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino HETNAM 2 PN4 )propyl]butanamide FORMUL PN4 C14 H28 N2 O4 RESIDUE PN5 54 CONECT CP2 4 CP3 SP1 HP21 HP22 CONECT CP3 4 CP2 NP4 HP31 HP32 CONECT NP4 3 CP3 CP5 HP4 CONECT CP5 3 NP4 OP5 CP6 CONECT OP5 1 CP5 CONECT CP6 4 CP5 CP7 HP61 HP62 CONECT CP7 4 CP6 NP8 HP71 HP72 CONECT NP8 3 CP7 CP9 HP8 CONECT CP9 3 NP8 OP9 CPA CONECT OP9 1 CP9 CONECT CPA 4 CP9 OPA CPB HPA CONECT OPA 2 CPA HA CONECT CPB 4 CPA CPE CPD CPC CONECT CPE 4 CPB HPE1 HPE2 HPE3 CONECT CPD 4 CPB HPD1 HPD2 HPD3 CONECT CPC 4 CPB OA6 HPC1 HPC2 CONECT OA6 2 CPC CT1 CONECT CT1 3 OA6 OT1 CT2 CONECT OT1 1 CT1 CONECT CT2 4 CT1 CT5 CT3 CT4 CONECT CT5 4 CT2 HT51 HT52 HT53 CONECT CT3 4 CT2 HT31 HT32 HT33 CONECT CT4 4 CT2 HT41 HT42 HT43 CONECT SP1 2 CP2 HP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP1 1 SP1 CONECT HP4 1 NP4 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP8 1 NP8 CONECT HPA 1 CPA CONECT HA 1 OPA CONECT HPD1 1 CPD CONECT HPD2 1 CPD CONECT HPD3 1 CPD CONECT HPE1 1 CPE CONECT HPE2 1 CPE CONECT HPE3 1 CPE CONECT HPC1 1 CPC CONECT HPC2 1 CPC CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HT33 1 CT3 CONECT HT41 1 CT4 CONECT HT42 1 CT4 CONECT HT43 1 CT4 CONECT HT51 1 CT5 CONECT HT52 1 CT5 CONECT HT53 1 CT5 END HET PN5 54 HETNAM PN5 (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfa HETNAM 2 PN5 nylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoat HETNAM 3 PN5 e FORMUL PN5 C16 H30 N2 O5 S1 RESIDUE PNA 36 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 C12 O1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N1 3 C10 O7 O8 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 N1 CONECT O8 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET PNA 36 HETNAM PNA 4'-NITROPHENYL-ALPHA-D-MANNOPYRANOSIDE FORMUL PNA C12 H15 N1 O8 RESIDUE PNB 41 CONECT N1 3 O4 O5 C4 CONECT O4 1 N1 CONECT O5 1 N1 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N1 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O1 H71 H72 CONECT O1 2 C7 P1 CONECT P1 4 O1 O2 O3 C8 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT C8 4 P1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O6 N2 CONECT O6 1 C11 CONECT N2 3 C11 C12 HN2 CONECT C12 4 N2 C13 H121 H122 CONECT C13 3 C12 O7 O8 CONECT O7 1 C13 CONECT O8 2 C13 HO8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO3 1 O3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO8 1 O8 END HET PNB 41 HETNAM PNB 4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE FORMUL PNB C13 H17 N2 O8 P1 RESIDUE PNC 40 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N3 H71 H72 CONECT C8 4 C9 C14 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT C12 4 C13 N2 H121 H122 CONECT C13 3 C12 O7 O8 CONECT C14 3 C8 N3 O2 CONECT N1 3 C4 O4 O5 CONECT N2 3 C11 C12 HN2 CONECT N3 3 C7 C14 HN3 CONECT O2 1 C14 CONECT O4 1 N1 CONECT O5 1 N1 CONECT O6 1 C11 CONECT O7 1 C13 CONECT O8 2 C13 HO8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HO8 1 O8 END HET PNC 40 HETNAM PNC PARA-NITROBENZYL GLUTARYL GLYCINIC ACID FORMUL PNC C14 H17 N3 O6 RESIDUE PND 18 CONECT N1 3 N2 HN11 HN12 CONECT C1 3 N2 C2 C6 CONECT N2 3 N1 C1 HN2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O3 O4 CONECT O3 1 N4 CONECT O4 1 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET PND 18 HETNAM PND P-NITROPHENYLHYDRAZINE FORMUL PND C6 H7 N3 O2 RESIDUE PNE 41 CONECT P1 4 O1 O2 O3 C8 CONECT O1 2 P1 C1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT C8 4 P1 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT N2 3 C11 C12 HN2 CONECT O6 1 C11 CONECT C12 4 N2 C1L C13 H12 CONECT C1L 4 C12 H1L1 H1L2 H1L3 CONECT C13 3 C12 O7 O8 CONECT O7 1 C13 CONECT O8 2 C13 HO8 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C6 3 C1 C5 HC6 CONECT C4 3 C5 C3 N1 CONECT C5 3 C6 C4 HC5 CONECT C3 3 C2 C4 HC3 CONECT N1 3 C4 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT HO2 1 O2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H1L1 1 C1L CONECT H1L2 1 C1L CONECT H1L3 1 C1L CONECT HO8 1 O8 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC3 1 C3 END HET PNE 41 HETNAM PNE PARA-NITROPHENYL PHOSPHONOBUTANOYL L-ALANINE FORMUL PNE C13 H17 N2 O8 P1 RESIDUE PNF 50 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT P1 4 O1 O2 O3 C8 CONECT O1 2 C1 P1 CONECT O2 2 P1 HO21 CONECT O3 1 P1 CONECT C8 4 P1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 N2 O6 CONECT N2 3 C11 C12 HN21 CONECT O6 1 C11 CONECT C12 4 N2 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O7 O8 CONECT O7 1 C17 CONECT O8 2 C17 HO81 CONECT N1 3 C4 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT HO21 1 O2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN21 1 N2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO81 1 O8 END HET PNF 50 HETNAM PNF 6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMIN HETNAM 2 PNF O}-HEXANOIC ACID FORMUL PNF C16 H23 N2 O8 P1 RESIDUE PNG 36 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 C12 O1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N1 3 C10 O7 O8 CONECT O1 2 C1 C7 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 N1 CONECT O8 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET PNG 36 HETNAM PNG 4'-NITROPHENYL-ALPHA-D-GLUCOPYRANOSIDE FORMUL PNG C12 H15 N1 O8 RESIDUE PNH 16 CONECT C1 4 C2 H1 H1A H1B CONECT C3 4 C4 C2 H3 H3A CONECT C4 3 C3 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 H5 H5A H5B CONECT C2 4 C1 C3 H2 H2A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H2 1 C2 CONECT H2A 1 C2 END HET PNH 16 HETNAM PNH pentan-2-one FORMUL PNH C5 H10 O1 RESIDUE PNI 89 CONECT NI 4 NA NB NC ND CONECT NA 3 NI C1A C4A CONECT C1A 3 NA C2A C5D CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 NA C3A C5A CONECT C5A 3 C4A C6A C1B CONECT C6A 3 C5A C7A C0A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A NPA H8A CONECT NPA 3 C8A C9A CMA CONECT C9A 3 NPA C0A H9A CONECT C0A 3 C6A C9A H0A CONECT CMA 4 NPA HMA1 HMA2 HMA3 CONECT NB 3 NI C1B C4B CONECT C1B 3 C5A NB C2B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 NB C3B C5B CONECT C5B 3 C4B C6B C1C CONECT C6B 3 C5B C7B C0B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B NPB H8B CONECT NPB 3 C8B C9B CMB CONECT C9B 3 NPB C0B H9B CONECT C0B 3 C6B C9B H0B CONECT CMB 4 NPB HMB1 HMB2 HMB3 CONECT NC 3 NI C1C C4C CONECT C1C 3 C5B NC C2C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 NC C3C C5C CONECT C5C 3 C4C C6C C1D CONECT C6C 3 C5C C7C C0C CONECT C7C 3 C6C C8C H7C CONECT C8C 3 C7C NPC H8C CONECT NPC 3 C8C C9C CMC CONECT C9C 3 NPC C0C H9C CONECT C0C 3 C6C C9C H0C CONECT CMC 4 NPC HMC1 HMC2 HMC3 CONECT ND 3 NI C1D C4D CONECT C1D 3 C5C ND C2D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 ND C3D C5D CONECT C5D 3 C1A C4D C6D CONECT C6D 3 C5D C7D C0D CONECT C7D 3 C6D C8D H7D CONECT C8D 3 C7D NPD H8D CONECT C9D 3 C0D NPD H9D CONECT C0D 3 C6D C9D H0D CONECT CMD 4 NPD HMD1 HMD2 HMD3 CONECT NPD 3 C8D C9D CMD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H0A 1 C0A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT H9B 1 C9B CONECT H0B 1 C0B CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H7C 1 C7C CONECT H8C 1 C8C CONECT H9C 1 C9C CONECT H0C 1 C0C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H7D 1 C7D CONECT H8D 1 C8D CONECT H9D 1 C9D CONECT H0D 1 C0D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD END HET PNI 89 HETNAM PNI TETRA[N-METHYL-PYRIDYL] PORPHYRIN-NICKEL FORMUL PNI C44 H36 N8 Ni1 RESIDUE PNJ 38 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C4 4 C5 O4 C3 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT C7 3 C8 C12 O1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N1 3 C10 O7 O8 CONECT O1 2 C1 C7 CONECT O3 2 C3 HB CONECT O4 2 C4 HA CONECT C3 4 C2 C4 O3 H3 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O7 2 N1 H7 CONECT N2 3 C2 H21N H22N CONECT O8 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H7 1 O7 END HET PNJ 38 HETNAM PNJ PNP-BETA-D-GLUCOSAMINE FORMUL PNJ C12 H17 N2 O7 RESIDUE PNK 44 CONECT C1 4 C2 C4 N2 H1 CONECT C2 3 C1 O3 O4 CONECT C3 3 C7 C16 H3 CONECT C4 4 C1 N1 S1 H4 CONECT C5 4 C6 C9 N1 H5 CONECT C6 4 C5 C12 S1 C13 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 C5 O1 O2 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C16 H11 CONECT C12 4 C6 H12 H12A H12B CONECT N1 3 C4 C5 HN1 CONECT O1 2 C9 HO1 CONECT O2 1 C9 CONECT O3 2 C2 HO3 CONECT O4 1 C2 CONECT O5 1 C14 CONECT C16 3 C3 C11 C15 CONECT C15 4 C16 C14 H15 H15A CONECT C14 3 O5 C15 N2 CONECT N2 3 C1 C14 HN2 CONECT S1 2 C4 C6 CONECT C13 4 C6 H13 H13A H13B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET PNK 44 HETSYN PNK Penicillin, hydroxylated form HETNAM PNK (2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5- HETNAM 2 PNK dimethyl-1,3-thiazolidine-4-carboxylic acid FORMUL PNK C16 H20 N2 O5 S1 RESIDUE PNL 10 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET PNL 10 HETNAM PNL PROPANAL FORMUL PNL C3 H6 O1 RESIDUE PNM 43 CONECT O8 1 C7 CONECT C7 3 O8 C6 HC7 CONECT N4 3 C3 C5 H4 CONECT C3 4 N4 C11 C2 HC3 CONECT C11 3 C3 O13 O12 CONECT O13 2 C11 HXT CONECT O12 1 C11 CONECT C2 4 C3 C10 C9 S1 CONECT C10 4 C2 H101 H102 H103 CONECT C9 4 C2 HC91 HC92 HC93 CONECT S1 2 C2 C5 CONECT C5 4 N4 S1 C6 HC5 CONECT C6 4 C7 C5 N14 HC6 CONECT N14 3 C6 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT HC7 1 C7 CONECT H4 1 N4 CONECT HC3 1 C3 CONECT HXT 1 O13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H14 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET PNM 43 HETNAM PNM OPEN FORM - PENICILLIN G FORMUL PNM C16 H20 N2 O4 S1 RESIDUE PNN 41 CONECT O8 1 C7 CONECT C7 3 O8 N4 C6 CONECT N4 3 C7 C3 C5 CONECT C3 4 N4 C11 C2 HC3 CONECT C11 3 C3 O13 O12 CONECT O13 2 C11 HXT CONECT O12 1 C11 CONECT C2 4 C3 C10 C9 S1 CONECT C10 4 C2 H101 H102 H103 CONECT C9 4 C2 HC91 HC92 HC93 CONECT S1 2 C2 C5 CONECT C5 4 N4 S1 C6 HC5 CONECT C6 4 C7 C5 N14 HC6 CONECT N14 3 C6 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT HC3 1 C3 CONECT HXT 1 O13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H14 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET PNN 41 HETNAM PNN PENICILLIN G FORMUL PNN C16 H18 N2 O4 S1 RESIDUE PNO 11 CONECT N1 3 P1 HN1 HN2 CONECT P1 4 N1 O1 O2 C1 CONECT O1 2 P1 HO1 CONECT O2 1 P1 CONECT C1 4 P1 H1 H2 H3 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 END HET PNO 11 HETNAM PNO P-METHYL AMINOPHOSPHINIC ACID FORMUL PNO C1 H6 N1 O2 P1 RESIDUE PNP 22 CONECT C1 3 C2 C6 O1P CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CM 4 P HM1 HM2 HM3 CONECT N 3 C4 O1N O2N CONECT O1N 1 N CONECT O2N 1 N CONECT P 4 CM O1P O2P O3P CONECT O1P 2 C1 P CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HOP3 1 O3P END HET PNP 22 HETSYN PNP 4-NITROPHENYL HYDROGEN METHYLPHOSPHONATE HETNAM PNP METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER FORMUL PNP C7 H8 N1 O5 P1 RESIDUE PNQ 36 CONECT BE 4 F1 F2 F3 OB3 CONECT F1 1 BE CONECT F2 1 BE CONECT F3 1 BE CONECT PB 4 OB1 OB2 OB3 OA3 CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB3 2 BE PB CONECT OA3 2 PB PA CONECT PA 4 OA3 OA1 OA2 OE2 CONECT OA1 2 PA HOA2 CONECT OA2 1 PA CONECT OE2 2 PA CA1 CONECT NA3 3 CA2 C1 HNA1 CONECT CA2 4 NA3 CA1 HA21 HA22 CONECT CA1 4 OE2 CA2 HA11 HA12 CONECT C1 3 NA3 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 N4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT N4 3 C4 O4A O4B CONECT O4A 1 N4 CONECT O4B 1 N4 CONECT HOB2 1 OB2 CONECT HOA2 1 OA1 CONECT HNA1 1 NA3 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 END HET PNQ 36 HETNAM PNQ P-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORI HETNAM 2 PNQ DE FORMUL PNQ C8 H11 Be1 F3 N2 O9 P2 RESIDUE PNR 62 CONECT O2 1 N1 CONECT N1 3 O2 O1 C22 CONECT O1 1 N1 CONECT C22 3 N1 C21 C23 CONECT C21 3 C22 C20 H1 CONECT C20 3 C21 C19 H2 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C19 H4 CONECT C19 3 C20 C24 O18 CONECT O18 2 C19 C16 CONECT C16 3 O18 O17 C15 CONECT O17 1 C16 CONECT C15 4 C16 C14 H5 H6 CONECT C14 4 C15 C13 H7 H8 CONECT C13 4 C14 C12 H9 H10 CONECT C12 4 C13 C11 H11 H12 CONECT C11 4 C12 C10 H13 H14 CONECT C10 4 C11 C9 H15 H16 CONECT C9 4 C10 C8 H17 H18 CONECT C8 4 C9 C7 H19 H20 CONECT C7 4 C8 C6 H21 H22 CONECT C6 4 C7 C5 H23 H24 CONECT C5 4 C6 C4 H25 H26 CONECT C4 4 C5 C3 H27 H28 CONECT C3 4 C4 C2 H29 H30 CONECT C2 4 C3 C1 H31 H32 CONECT C1 4 C2 H33 H34 H35 CONECT H1 1 C21 CONECT H2 1 C20 CONECT H3 1 C23 CONECT H4 1 C24 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C8 CONECT H20 1 C8 CONECT H21 1 C7 CONECT H22 1 C7 CONECT H23 1 C6 CONECT H24 1 C6 CONECT H25 1 C5 CONECT H26 1 C5 CONECT H27 1 C4 CONECT H28 1 C4 CONECT H29 1 C3 CONECT H30 1 C3 CONECT H31 1 C2 CONECT H32 1 C2 CONECT H33 1 C1 CONECT H34 1 C1 CONECT H35 1 C1 END HET PNR 62 HETSYN PNR paranitrophenyl palmitate HETNAM PNR 4-nitrophenyl hexadecanoate FORMUL PNR C22 H35 N1 O4 RESIDUE PNS 45 CONECT O23 2 P24 HOP1 CONECT P24 4 O23 O25 O26 O27 CONECT O25 2 P24 HOP2 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H282 H281 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H303 H302 H301 CONECT C31 4 C29 H313 H312 H311 CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 H33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H372 H371 CONECT C38 4 C37 C39 H382 H381 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H41 CONECT C42 4 N41 C43 H422 H421 CONECT C43 4 C42 S44 H431 H432 CONECT S44 2 C43 H44 CONECT HOP1 1 O23 CONECT HOP2 1 O25 CONECT H282 1 C28 CONECT H281 1 C28 CONECT H303 1 C30 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H313 1 C31 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H32 1 C32 CONECT H33 1 O33 CONECT H36 1 N36 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H41 1 N41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 S44 END HET PNS 45 HETNAM PNS 4'-PHOSPHOPANTETHEINE FORMUL PNS C11 H23 N2 O7 P1 S1 RESIDUE PNT 49 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 O1 H71 H72 CONECT C8 4 C7 C10 H81 H82 CONECT C9 3 C4 N1 N2 CONECT C10 4 C8 C8' H101 H102 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C9' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 4 C8' O1' H7'1 H7'2 CONECT C8' 4 C10 C7' H8'1 H8'2 CONECT C9' 3 C4' N1' N2' CONECT O1 2 C1 C7 CONECT O1' 2 C1' C7' CONECT N1 2 C9 HN1 CONECT N2 3 C9 HN2 HN3 CONECT N1' 2 C9' HN'1 CONECT N2' 3 C9' HN'2 HN'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N2 CONECT HN'1 1 N1' CONECT HN'2 1 N2' CONECT HN'3 1 N2' END HET PNT 49 HETNAM PNT 1,5-BIS(4-AMIDINOPHENOXY)PENTANE FORMUL PNT C19 H24 N4 O2 RESIDUE PNU 31 CONECT C1 3 N2 N6 S17 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 N18 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 N6 CL19 CONECT N6 2 C1 C5 CONECT C7 3 C8 C12 O14 CONECT C8 3 C7 N9 HC8 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 C16 CONECT C11 3 C10 C12 H11C CONECT C12 3 C7 C11 C13 CONECT C13 3 C12 C15 H13C CONECT O14 2 C7 C15 CONECT C15 3 C13 O14 H15C CONECT C16 4 C10 S17 C21 H16C CONECT S17 2 C1 C16 CONECT N18 3 C3 H181 H182 CONECT CL19 1 C5 CONECT C21 4 C16 H211 H212 H213 CONECT HC4 1 C4 CONECT HC8 1 C8 CONECT H11C 1 C11 CONECT H13C 1 C13 CONECT H15C 1 C15 CONECT H16C 1 C16 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET PNU 31 HETNAM PNU 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PY HETNAM 2 PNU RIMIDIN-4-YLAMINE FORMUL PNU C13 H11 Cl1 N4 O1 S1 RESIDUE PNV 42 CONECT C24 3 C23 C19 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C24 C20 O1 CONECT O1 2 C19 C2 CONECT C2 4 O1 C3 H21A H22A CONECT C3 3 C2 O18 N4 CONECT O18 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 C8 H5 CONECT C6 3 C5 O17 N7 CONECT O17 1 C6 CONECT C8 4 C5 N7 S11 H8 CONECT N7 3 C6 C8 C9 CONECT S11 2 C8 C10 CONECT C10 4 S11 C12 C15 C9 CONECT C12 4 C10 H121 H122 H123 CONECT C15 4 C10 H151 H152 H153 CONECT C9 4 N7 C10 C13 H9 CONECT C13 3 C9 O14 O16 CONECT O14 2 C13 H14 CONECT O16 1 C13 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H9 1 C9 CONECT H14 1 O14 END HET PNV 42 HETSYN PNV PENICILLIN V HETNAM PNV (2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4- HETNAM 2 PNV THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID FORMUL PNV C16 H18 N2 O5 S1 RESIDUE PNW 36 CONECT C1 4 O1 C2 O5 H1 CONECT N1 3 O7 O8 C10 CONECT O1 2 C1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 O1 C8 C12 CONECT O7 1 N1 CONECT C8 3 C7 C9 H8 CONECT O8 1 N1 CONECT C9 3 C8 C10 H9 CONECT C10 3 N1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 END HET PNW 36 HETSYN PNW 4'-NITROPHENYL-BETA-D-GLUCOPYRANOSIDE HETNAM PNW 4-nitrophenyl beta-D-glucopyranoside FORMUL PNW C12 H15 N1 O8 RESIDUE PNX 38 CONECT CAA 4 CAM HAA1 HAA2 HAA3 CONECT CAM 3 CAA OAD CAJ CONECT OAD 1 CAM CONECT CAJ 4 CAM CAH HAJ1 HAJ2 CONECT CAH 4 CAJ CAI HAH1 HAH2 CONECT CAI 4 CAH CAK HAI1 HAI2 CONECT CAK 4 CAI N1 HAK1 HAK2 CONECT N1 3 CAK C6 C2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 CAB C8 CONECT CAB 4 N7 HAB1 HAB2 HAB3 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 3 C4 CAC C2 CONECT CAC 4 N3 HAC1 HAC2 HAC3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H8 1 C8 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC END HET PNX 38 HETSYN PNX PENTOXIFYLLINE HETNAM PNX 3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-D HETNAM 2 PNX IONE FORMUL PNX C13 H18 N4 O3 RESIDUE PNY 40 CONECT CAA 4 OAE CAF HAA HAAA CONECT CAB 4 CAF HAB HABA HABB CONECT OAC 1 CAO CONECT OAD 1 CAP CONECT OAE 2 CAA HOAE CONECT CAF 4 CAA CAB CAI CAQ CONECT SAG 2 CAH HSAG CONECT CAH 4 SAG CAJ HAH HAHA CONECT CAI 4 CAF HAI HAIA HAIB CONECT CAJ 4 CAH NAM HAJ HAJA CONECT CAK 4 CAL NAN HAK HAKA CONECT CAL 4 CAK CAO HAL HALA CONECT NAM 3 CAJ CAO HNAM CONECT NAN 3 CAK CAP HNAN CONECT CAO 3 OAC CAL NAM CONECT CAP 3 OAD NAN CAQ CONECT CAQ 4 CAF CAP OAR HAQ CONECT OAR 2 CAQ HOAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAE 1 OAE CONECT HSAG 1 SAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAM 1 NAM CONECT HNAN 1 NAN CONECT HAQ 1 CAQ CONECT HOAR 1 OAR END HET PNY 40 HETSYN PNY pantetheine, (R)-2,4-Dihydroxy-N-(3-((2-mercaptoethyl)a HETSYN 2 PNY mino)-3-oxopropyl)-3,3-dimethylbutanamide HETNAM PNY (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanyl HETNAM 2 PNY ethyl)amino]propyl}butanamide FORMUL PNY C11 H22 N2 O4 S1 RESIDUE PNZ 19 CONECT C6 3 C7 C5 N10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 C3 CONECT C4 3 C9 C5 H4 CONECT C5 3 C6 C4 H5 CONECT N2 3 C3 H2N1 H2N2 CONECT C3 4 C9 N2 H3C1 H3C2 CONECT N10 3 C6 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET PNZ 19 HETNAM PNZ P-NITRO-BENZYLAMINE FORMUL PNZ C7 H8 N2 O2 RESIDUE PO0 26 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 4 CA CM HC1 HC2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET PO0 26 HETNAM PO0 1-BENZYL-(R)-PROPYLAMINE FORMUL PO0 C10 H15 N1 RESIDUE PO1 58 CONECT C1 3 C2 O3 C6 CONECT C2 3 C1 C3 O4 CONECT O2 1 S1 CONECT S1 4 O2 O1 N1 O3 CONECT O1 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT O3 2 C1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT O4 2 C2 C7 CONECT C7 4 O4 H71 H72 H73 CONECT C8 4 C4 C9 C12 H8 CONECT C9 4 C8 C10 C15 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C5 C10 H111 H112 CONECT C12 4 C8 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C16 C17 CONECT C15 4 C9 C14 C19 H15 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C14 C18 O5 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C15 C18 H191 H192 CONECT O5 2 C17 S2 CONECT S2 4 O5 O6 O7 N2 CONECT O6 1 S2 CONECT O7 1 S2 CONECT N2 3 S2 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PO1 58 HETNAM PO1 (9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10) HETNAM 2 PO1 -TRIENE-3,17-DIYL DISULFAMATE FORMUL PO1 C19 H28 N2 O7 S2 RESIDUE PO2 3 CONECT P 2 O1 O2 CONECT O1 1 P CONECT O2 1 P END HET PO2 3 HETNAM PO2 HYPOPHOSPHITE FORMUL PO2 O2 P1 1- RESIDUE PO3 4 CONECT P 3 O1 O2 O3 CONECT O1 1 P CONECT O2 1 P CONECT O3 1 P END HET PO3 4 HETNAM PO3 PHOSPHITE ION FORMUL PO3 O3 P1 3- RESIDUE PO4 5 CONECT P 4 O1 O2 O3 O4 CONECT O1 1 P CONECT O2 1 P CONECT O3 1 P CONECT O4 1 P END HET PO4 5 HETNAM PO4 PHOSPHATE ION FORMUL PO4 O4 P1 3- RESIDUE PO5 66 CONECT N1 3 C6 N2 N9 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 N9 H8 CONECT C10 3 C7 C15 N11 CONECT C15 3 C10 C14 H15 CONECT C17 3 C22 N16 C18 CONECT C20 3 C21 C19 O23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C24 4 O23 C25 H24 H24A CONECT N2 2 N1 C3 CONECT C3 3 C4 N2 N31 CONECT N9 2 N1 C8 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N16 CONECT N13 2 C12 C14 CONECT C14 3 C15 N13 H14 CONECT N16 3 C17 C12 HN16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT O23 2 C20 C24 CONECT C25 4 C24 O26 C27 H25 CONECT O26 2 C25 HO26 CONECT C27 4 C25 N28 H27 H27A CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H29 H29A H29B CONECT C30 4 N28 H30 H30A H30B CONECT N31 3 C3 C32 C36 CONECT C32 4 N31 C33 H32 H32A CONECT C33 4 C32 O34 H33 H33A CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 H35 H35A CONECT C36 4 N31 C35 H36 H36A CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H14 1 C14 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H25 1 C25 CONECT HO26 1 O26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 END HET PO5 66 HETNAM PO5 (2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazo HETNAM 2 PO5 lo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)pr HETNAM 3 PO5 opan-2-ol FORMUL PO5 C25 H30 N8 O3 RESIDUE PO6 20 CONECT CF 3 CD CK H1 CONECT CD 3 CF CC H2 CONECT CC 3 CD CE H3 CONECT CE 3 CC CG H4 CONECT CG 3 CE CK H5 CONECT CK 3 CF CG OI CONECT OI 2 CK CH CONECT CH 4 OI CJ H6 H7 CONECT CJ 3 CH OB NA CONECT OB 1 CJ CONECT NA 3 CJ H8 H9 CONECT H1 1 CF CONECT H2 1 CD CONECT H3 1 CC CONECT H4 1 CE CONECT H5 1 CG CONECT H6 1 CH CONECT H7 1 CH CONECT H8 1 NA CONECT H9 1 NA END HET PO6 20 HETNAM PO6 2-phenoxyacetamide FORMUL PO6 C8 H9 N1 O2 RESIDUE POA 12 CONECT C1 4 C2 P H11 H12 CONECT C2 3 C1 O2 H2 CONECT O2 1 C2 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT P 4 C1 O1P O2P O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET POA 12 HETNAM POA PHOSPHONOACETALDEHYDE FORMUL POA C2 H5 O4 P1 RESIDUE POB 32 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 O2P H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT O2P 2 C2 P1 CONECT P1 4 O2P O1P O3P C1' CONECT O1P 1 P1 CONECT O3P 2 P1 P2 CONECT P2 4 O3P O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT C1' 4 P1 N1' C2' H1' CONECT N1' 3 C1' HN11 HN12 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HOP5 1 O5P CONECT HOP6 1 O6P CONECT H1' 1 C1' CONECT HN11 1 N1' CONECT HN12 1 N1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET POB 32 HETNAM POB 2-[(1-AMINO-ETHYL)-PHOSPHATE-PHOSPHINOYLOXY]-BUTYRIC AC HETNAM 2 POB ID FORMUL POB C6 H15 N1 O8 P2 RESIDUE POC 26 CONECT P1 4 O3 O4 O5 O6 CONECT O3 2 P1 HO3 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 P1 C4 CONECT C4 4 O6 C5 H41 H42 CONECT C5 4 C4 N1 H51 H52 CONECT N1 4 C5 C6 C7 C8 CONECT C6 4 N1 H61 H62 H63 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 H81 H82 H83 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET POC 26 HETNAM POC PHOSPHOCHOLINE FORMUL POC C5 H15 N1 O4 P1 1+ RESIDUE POD 52 CONECT O5 1 C13 CONECT C13 3 O5 O4 C10 CONECT O4 2 C13 C12 CONECT C10 4 C13 C9 C11 H10 CONECT C9 4 C10 C12 C8 H9 CONECT C12 4 O4 C9 H121 H122 CONECT C11 4 C10 C5 C14 H11 CONECT C5 3 C11 C6 C4 CONECT C6 3 C5 C8 C7 CONECT C8 4 C9 C6 O3 H8 CONECT O3 2 C8 HO3 CONECT C7 3 C6 C2 H7 CONECT C2 3 C7 C3 O2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C5 C3 H4 CONECT O2 2 C2 C1 CONECT C1 4 O2 O1 H11A H12 CONECT O1 2 C3 C1 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O6 C17 CONECT O6 2 C16 C20 CONECT C20 4 O6 H201 H202 H203 CONECT C17 3 C16 O7 C18 CONECT O7 2 C17 C21 CONECT C21 4 O7 H211 H212 H213 CONECT C18 3 C17 C19 O8 CONECT C19 3 C14 C18 H19 CONECT O8 2 C18 C22 CONECT C22 4 O8 H221 H222 H223 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H8 1 C8 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET POD 52 HETSYN POD PODOPHYLLOTOXIN HETNAM POD 9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDR HETNAM 2 POD OFURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6(5AH)-ONE FORMUL POD C22 H22 O8 RESIDUE POF 60 CONECT O1 1 S1 CONECT O3 2 C1 S1 CONECT O4 1 C17 CONECT O2 1 S1 CONECT C1 3 O3 C2 C6 CONECT C2 3 C1 C3 H2 CONECT N1 3 S1 HN1 HN1A CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT S1 4 O1 O3 O2 N1 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C4 C9 C14 H10 CONECT C11 4 C9 C12 C16 H11 CONECT C12 4 C11 C13 C15 C18 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C10 C13 H14 H14A CONECT C15 4 C12 H15 H15A H15B CONECT C16 4 C11 C17 H16 H16A CONECT C17 3 O4 C16 N2 CONECT N2 3 C17 C18 C19 CONECT C18 3 C12 N2 O5 CONECT O5 1 C18 CONECT C19 4 N2 C20 H19 H19A CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N3 H23 CONECT N3 2 C23 C24 CONECT C24 3 C20 N3 H24 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET POF 60 HETNAM POF (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-y HETNAM 2 POF lmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronap HETNAM 3 POF htho[2,1-f]isoquinolin-8-yl sulfamate FORMUL POF C24 H27 N3 O5 S1 RESIDUE POG 73 CONECT OH 2 C2 HOH CONECT C2 4 OH C1 C3 H2 CONECT C1 4 C2 H11 H12A H13 CONECT C3 4 C2 O2 H31 H32 CONECT O2 2 C3 C5 CONECT C5 4 O2 C15 C16 H5 CONECT O1 2 C4 HO1 CONECT C4 4 O1 C6 H41 H42 CONECT C6 4 C4 O3 C21 H6 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H71 H72 CONECT C8 4 C7 O4 C20 H8 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H91 H92 CONECT C10 4 C9 O5 C19 H10 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H111 H112 CONECT C12 4 C11 O6 C18 H12 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 H131 H132 CONECT C14 4 C13 O7 C17 H14 CONECT O7 2 C14 C15 CONECT C15 4 C5 O7 H151 H152 CONECT C16 4 C5 H161 H162 H163 CONECT C17 4 C14 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C8 H201 H202 H203 CONECT C21 4 C6 H211 H212 H213 CONECT HOH 1 OH CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET POG 73 HETSYN POG POLYPROPYLENE GLYCOL, HEPTAPROPYLENE GLYCOL HETNAM POG (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAH HETNAM 2 POG ENICOSANE-1,20-DIOL FORMUL POG C21 H44 O8 RESIDUE POH 90 CONECT CX3 3 CXD NXT H51 CONECT C2A 3 C3A C1A H11 CONECT C71 3 C81 CXD CHB CONECT C81 3 C71 C91 H31 CONECT C91 3 C81 NXT H41 CONECT CXN 4 NXT H811 H821 H831 CONECT C3A 3 C2A C4A H21 CONECT C4A 3 C3A NA CHB CONECT C1A 3 C2A NA CHA CONECT CXD 3 CX3 C71 H61 CONECT NXT 3 CX3 C91 CXN CONECT NA 3 C4A C1A H71 CONECT NB 2 C1B C4B CONECT NC 3 C1C C4C H73 CONECT ND 2 C1D C4D CONECT CHB 3 C71 C4A C1B CONECT C1B 3 NB CHB C2B CONECT CX4 3 CXE NXU H52 CONECT C2B 3 C1B C3B H12 CONECT C72 3 C82 CXE CHC CONECT C82 3 C72 C92 H32 CONECT C92 3 C82 NXU H42 CONECT CXO 4 NXU H812 H822 H832 CONECT C3B 3 C2B C4B H22 CONECT C4B 3 NB C3B CHC CONECT CXE 3 CX4 C72 H62 CONECT NXU 3 CX4 C92 CXO CONECT CHC 3 C72 C4B C1C CONECT C1C 3 NC CHC C2C CONECT CX5 3 CXF NXV H53 CONECT C2C 3 C1C C3C H13 CONECT C73 3 C83 CXF CHD CONECT C83 3 C73 C93 H33 CONECT C93 3 C83 NXV H43 CONECT CXP 4 NXV H813 H823 H833 CONECT C3C 3 C2C C4C H23 CONECT C4C 3 NC C3C CHD CONECT CXF 3 CX5 C73 H63 CONECT NXV 3 CX5 C93 CXP CONECT CHD 3 C73 C4C C1D CONECT C1D 3 ND CHD C2D CONECT CX6 3 CXG NXW H54 CONECT C2D 3 C1D C3D H14 CONECT C74 3 C84 CXG CHA CONECT C84 3 C74 C94 H34 CONECT C94 3 C84 NXW H44 CONECT CXQ 4 NXW H814 H824 H834 CONECT C3D 3 C2D C4D H24 CONECT C4D 3 ND C3D CHA CONECT CXG 3 CX6 C74 H64 CONECT CHA 3 C1A C74 C4D CONECT NXW 3 CX6 C94 CXQ CONECT H51 1 CX3 CONECT H11 1 C2A CONECT H31 1 C81 CONECT H41 1 C91 CONECT H811 1 CXN CONECT H821 1 CXN CONECT H831 1 CXN CONECT H21 1 C3A CONECT H61 1 CXD CONECT H71 1 NA CONECT H73 1 NC CONECT H52 1 CX4 CONECT H12 1 C2B CONECT H32 1 C82 CONECT H42 1 C92 CONECT H812 1 CXO CONECT H822 1 CXO CONECT H832 1 CXO CONECT H22 1 C3B CONECT H62 1 CXE CONECT H53 1 CX5 CONECT H13 1 C2C CONECT H33 1 C83 CONECT H43 1 C93 CONECT H813 1 CXP CONECT H823 1 CXP CONECT H833 1 CXP CONECT H23 1 C3C CONECT H63 1 CXF CONECT H54 1 CX6 CONECT H14 1 C2D CONECT H34 1 C84 CONECT H44 1 C94 CONECT H814 1 CXQ CONECT H824 1 CXQ CONECT H834 1 CXQ CONECT H24 1 C3D CONECT H64 1 CXG END HET POH 90 HETSYN POH TMPyP4 HETNAM POH (1Z,4Z,9Z,15Z)-5,10,15,20-tetrakis(1-methylpyridin-1-iu HETNAM 2 POH m-4-yl)-21,23-dihydroporphyrin FORMUL POH C44 H38 N8 4+ RESIDUE POI 51 CONECT CM 4 CT HM1 HM2 HM3 CONECT CT 3 CM OT N CONECT OT 1 CT CONECT N 3 CT CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OA OB CONECT OA 2 C HOA CONECT OB 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG N4 HD1 HD2 CONECT N4 3 CD C4A HN4 CONECT C4A 4 N4 C4 H4A1 H4A2 CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT OP4 2 C5A P CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN 1 N CONECT HA 1 CA CONECT HOA 1 OA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HN4 1 N4 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HP2 1 OP2 CONECT HP3 1 OP3 END HET POI 51 HETNAM POI N~2~-ACETYL-N~5~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY) HETNAM 2 POI METHYL]PYRIDIN-4-YL}METHYL)-L-ORNITHINE FORMUL POI C15 H24 N3 O8 P1 RESIDUE POL 12 CONECT O 2 C1 HO CONECT C1 4 O C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT HO 1 O CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET POL 12 HETSYN POL 1-PROPONOL HETNAM POL N-PROPANOL FORMUL POL C3 H8 O1 RESIDUE POM 19 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD OG CONECT CD 4 N CG CD1 HD CONECT OG 1 CG CONECT CD1 4 CD HD11 HD12 HD13 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD 1 CD CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 END HET POM 19 HETNAM POM CIS-5-METHYL-4-OXOPROLINE FORMUL POM C6 H9 N1 O3 RESIDUE PON 12 CONECT P1 4 O1 O2 O3 O4 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 P2 CONECT O4 1 P1 CONECT P2 4 O3 O5 O6 N7 CONECT O5 2 P2 HO5 CONECT O6 1 P2 CONECT N7 2 P2 H7 CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT H7 1 N7 END HET PON 12 HETNAM PON IMIDO DIPHOSPHATE FORMUL PON H3 N1 O6 P2 2- RESIDUE POO 76 CONECT C28 4 C29 C26 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 N3 H301 H302 CONECT N3 3 C30 C31 C27 CONECT C31 4 N3 H311 H312 H313 CONECT C27 4 N3 C26 H271 H272 CONECT C26 4 C28 C27 C25 H26 CONECT C25 4 C26 N2 H251 H252 CONECT N2 3 C25 C24 C23 CONECT C24 4 N2 H241 H242 H243 CONECT C23 3 N2 O3 C22 CONECT O3 1 C23 CONECT C22 4 C23 N1 H221 H222 CONECT N1 3 C22 C1 C9 CONECT C1 3 N1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C8 C4 CONECT C8 3 C5 O2 O1 CONECT O2 1 C8 CONECT O1 2 C8 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C16 C9 CONECT C16 4 C7 C17 C18 H16 CONECT C17 4 C16 C20 H171 H172 CONECT C20 4 C17 C21 H201 H202 CONECT C21 4 C20 C19 H211 H212 CONECT C19 4 C21 C18 H191 H192 CONECT C18 4 C16 C19 H181 H182 CONECT C9 3 N1 C7 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H26 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 C6 CONECT H1 1 O1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET POO 76 HETNAM POO 3-CYCLOHEXYL-1-(2-{METHYL[(1-METHYLPIPERIDIN-3-YL)METHY HETNAM 2 POO L]AMINO}-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC AC HETNAM 3 POO ID FORMUL POO C31 H39 N3 O3 RESIDUE POP 11 CONECT P1 4 O1 O2 O3 O CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O 2 P1 P2 CONECT P2 4 O O4 O5 O6 CONECT O4 1 P2 CONECT O5 2 P2 HO5 CONECT O6 1 P2 CONECT HO2 1 O2 CONECT HO5 1 O5 END HET POP 11 HETNAM POP PYROPHOSPHATE 2- FORMUL POP H2 O7 P2 2- RESIDUE POQ 72 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O11 H2 CONECT C3 4 C2 O3 C4 H8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H7 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O31 H61 H62 CONECT P1 4 O11 O12 O13 O14 CONECT O11 2 C2 P1 CONECT O12 1 P1 CONECT O13 2 P1 H13 CONECT O14 2 P1 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT P3 4 O31 O32 O33 O34 CONECT O31 2 C6 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 C6B CONECT O34 1 P3 CONECT C1B 4 O1B C2B O5B H1B CONECT O1B 2 C1B H3 CONECT C2B 4 C1B C3B O21 H2B CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B H4 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C4B H6 CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C1B C5B CONECT C6B 4 O33 C5B H6B1 H6B2 CONECT P2 4 O21 O22 O23 O24 CONECT O21 2 C2B P2 CONECT O22 2 P2 H22 CONECT O23 1 P2 CONECT O24 2 P2 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H8 1 C3 CONECT HO3 1 O3 CONECT H7 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H32 1 O32 CONECT H1B 1 C1B CONECT H3 1 O1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4 1 O3B CONECT H4B 1 C4B CONECT H6 1 O4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H22 1 O22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET POQ 72 HETNAM POQ BIS(((3S,4S,5R,6R)-5-(ETHYL(PHOSPHORYLOXY))-3,4,6-TRIHY HETNAM 2 POQ DROXY-TETRAHYDRO-2H-PYRAN-2-YL)METHYL) HYDROGEN PHOSPHA HETNAM 3 POQ TE FORMUL POQ C16 H33 O20 P3 RESIDUE POR 37 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 CHB NA C3A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 CHC NB C3B CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 CHD NC C3C CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 CHA ND C3D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H2D 1 C2D CONECT H3D 1 C3D END HET POR 37 HETNAM POR PORPHYRIN FE(III) FORMUL POR C20 H12 Fe1 N4 RESIDUE POS 70 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S14 4 C11 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 C18 HN7 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 O20 C21 H19 CONECT O20 2 C19 H20 CONECT C21 4 C19 N22 H211 H212 CONECT N22 3 C21 C23 HN2 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C26 N30 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT N30 3 C25 C31 HN3 CONECT C31 3 N30 O32 C33 CONECT O32 1 C31 CONECT C33 3 C31 C34 C37 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N36 H35 CONECT N36 2 C35 C38 CONECT C37 3 C33 C38 H37 CONECT C38 3 N36 C37 H38 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN7 1 N17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN2 1 N22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN3 1 N30 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 END HET POS 70 HETNAM POS 1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-PYRIDIN HETNAM 2 POS YLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL FORMUL POS C27 H32 N4 O6 S1 RESIDUE POT 32 CONECT P 4 C1 O1 O2 CL1 CONECT C1 4 P H11A H12 H13 CONECT O1 1 P CONECT O2 2 P C2 CONECT C2 4 O2 C3 C5 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C2 O3 H51 H52 CONECT O3 2 C5 C10 CONECT C6 3 C7 C11 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 O3 C9 C11 CONECT C11 3 C6 C10 H11 CONECT CL1 1 P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H11 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET POT 32 HETSYN POT (RP,SP)-O-(2S)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACI HETSYN 2 POT D CHLORIDE HETNAM POT (1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE FORMUL POT C11 H16 Cl1 O3 P1 RESIDUE POU 86 CONECT C27 4 C26 H1 H2 H3 CONECT C20 4 O13 H4 H5 H6 CONECT C16 4 O3 H7 H8 H9 CONECT C17 4 O7 H10 H11 H12 CONECT C25 4 C21 H13 H14 H15 CONECT C18 4 C10 H16 H17 H18 CONECT C19 4 C10 H19 H20 H21 CONECT C22 3 C21 C23 H22 CONECT C26 4 C27 C23 H23 H24 CONECT C24 4 O24 C23 H25 H26 CONECT C12 4 C11 C13 H27 H28 CONECT C14 4 C13 C15 H29 H30 CONECT C4 4 C5 C3 H31 H32 CONECT C6 4 C5 C7 H33 H34 CONECT C21 3 C25 C22 C15 CONECT O1 1 C1 CONECT O24 2 C24 H35 CONECT O11 2 C11 H36 CONECT O2 2 C2 H37 CONECT O8 2 C8 H38 CONECT O91 2 C9 H39 CONECT O13 2 C20 C13 CONECT O3 2 C16 C3 CONECT O7 2 C17 C7 CONECT O15 2 C1 C15 CONECT O9 2 C5 C9 CONECT C1 3 O1 O15 C2 CONECT C23 4 C22 C26 C24 H40 CONECT C11 4 C12 O11 C10 H41 CONECT C13 4 C12 C14 O13 H42 CONECT C5 4 C4 C6 O9 H43 CONECT C2 4 O2 C1 C3 H44 CONECT C8 4 O8 C7 C9 H45 CONECT C15 4 C14 C21 O15 H46 CONECT C3 4 C4 O3 C2 H47 CONECT C7 4 C6 O7 C8 H48 CONECT C10 4 C18 C19 C11 C9 CONECT C9 4 O91 O9 C8 C10 CONECT H1 1 C27 CONECT H2 1 C27 CONECT H3 1 C27 CONECT H4 1 C20 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C22 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C12 CONECT H28 1 C12 CONECT H29 1 C14 CONECT H30 1 C14 CONECT H31 1 C4 CONECT H32 1 C4 CONECT H33 1 C6 CONECT H34 1 C6 CONECT H35 1 O24 CONECT H36 1 O11 CONECT H37 1 O2 CONECT H38 1 O8 CONECT H39 1 O91 CONECT H40 1 C23 CONECT H41 1 C11 CONECT H42 1 C13 CONECT H43 1 C5 CONECT H44 1 C2 CONECT H45 1 C8 CONECT H46 1 C15 CONECT H47 1 C3 CONECT H48 1 C7 END HET POU 86 HETSYN POU (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydrox HETSYN 2 POU y-7-[(2Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-tri HETSYN 3 POU methoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptade HETSYN 4 POU can-5-one HETNAM POU Peloruside A FORMUL POU C27 H48 O11 RESIDUE POV 134 CONECT N 4 C12 C13 C14 C15 CONECT P 4 O11 O12 O13 O14 CONECT C1 4 C2 O11 H1 H1A CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 O31 H3 H3A CONECT C210 3 C211 C29 H210 CONECT C310 4 C311 C39 H310 H31A CONECT C11 4 C12 O12 H11 H11A CONECT O11 2 P C1 CONECT C211 4 C210 C212 H211 H21A CONECT C311 4 C310 C312 H311 H31B CONECT C12 4 N C11 H12 H12A CONECT O12 2 P C11 CONECT C212 4 C211 C213 H212 H21B CONECT C312 4 C311 C313 H312 H31C CONECT C13 4 N H13 H13A H13B CONECT O13 1 P CONECT C213 4 C212 C214 H213 H21C CONECT C313 4 C312 C314 H313 H31D CONECT C14 4 N H14 H14A H14B CONECT O14 1 P CONECT C214 4 C213 C215 H214 H21D CONECT C314 4 C313 C315 H314 H31E CONECT C15 4 N H15 H15A H15B CONECT C215 4 C214 C216 H215 H21E CONECT C315 4 C314 C316 H315 H31F CONECT C216 4 C215 C217 H216 H21F CONECT C316 4 C315 H316 H31G H31H CONECT C217 4 C216 C218 H217 H21G CONECT C218 4 C217 H218 H21H H21J CONECT C21 3 O21 C22 O22 CONECT O21 2 C2 C21 CONECT C22 4 C21 C23 H22 H22A CONECT O22 1 C21 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 3 C210 C28 H29 CONECT C31 3 O31 C32 O32 CONECT O31 2 C3 C31 CONECT C32 4 C31 C33 H32 H32A CONECT O32 1 C31 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C310 C38 H39 H39A CONECT H29 1 C29 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H310 1 C310 CONECT H31A 1 C310 CONECT H210 1 C210 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H211 1 C211 CONECT H21A 1 C211 CONECT H311 1 C311 CONECT H31B 1 C311 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H22 1 C22 CONECT H212 1 C212 CONECT H22A 1 C22 CONECT H21B 1 C212 CONECT H32 1 C32 CONECT H312 1 C312 CONECT H32A 1 C32 CONECT H31C 1 C312 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H23 1 C23 CONECT H213 1 C213 CONECT H23A 1 C23 CONECT H21C 1 C213 CONECT H33 1 C33 CONECT H313 1 C313 CONECT H33A 1 C33 CONECT H31D 1 C313 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H24 1 C24 CONECT H214 1 C214 CONECT H24A 1 C24 CONECT H21D 1 C214 CONECT H34 1 C34 CONECT H314 1 C314 CONECT H34A 1 C34 CONECT H31E 1 C314 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H25 1 C25 CONECT H215 1 C215 CONECT H25A 1 C25 CONECT H21E 1 C215 CONECT H35 1 C35 CONECT H315 1 C315 CONECT H35A 1 C35 CONECT H31F 1 C315 CONECT H26 1 C26 CONECT H216 1 C216 CONECT H26A 1 C26 CONECT H21F 1 C216 CONECT H36 1 C36 CONECT H316 1 C316 CONECT H36A 1 C36 CONECT H31G 1 C316 CONECT H31H 1 C316 CONECT H27 1 C27 CONECT H217 1 C217 CONECT H27A 1 C27 CONECT H21G 1 C217 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H28 1 C28 CONECT H218 1 C218 CONECT H28A 1 C28 CONECT H21H 1 C218 CONECT H21J 1 C218 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 END HET POV 134 HETSYN POV POPC HETNAM POV (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]pro HETNAM 2 POV pyl 2-(trimethylammonio)ethyl phosphate FORMUL POV C42 H82 N1 O8 P1 RESIDUE POX 54 CONECT C1 3 C2 C7 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 F1 CONECT N6 3 C18 HN6 HN6A CONECT C7 4 C1 N1 H7 H7A CONECT C8 3 C13 N2 H8 CONECT C9 3 C10 C14 N3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N1 CONECT C13 3 C8 C12 C14 CONECT C14 3 C9 C13 H14 CONECT C15 3 N4 N5 H15 CONECT C16 3 N3 N5 C17 CONECT C19 3 C17 N7 H19 CONECT C20 4 C21 O1 H20 H20A CONECT C21 4 C20 O2 H21 H21A CONECT C22 4 O2 H22 H22A H22B CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT F1 1 C3 CONECT N1 3 C7 C12 N2 CONECT N2 2 C8 N1 CONECT N3 3 C9 C16 HN3 CONECT N4 2 C15 C18 CONECT N5 2 C15 C16 CONECT C17 3 C16 C19 C18 CONECT C18 3 N6 N4 C17 CONECT N7 2 C19 O1 CONECT O1 2 C20 N7 CONECT O2 2 C21 C22 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 END HET POX 54 HETNAM POX 4-amino-6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}py HETNAM 2 POX rimidine-5-carbaldehyde O-(2-methoxyethyl)oxime FORMUL POX C22 H22 F1 N7 O2 RESIDUE POY 44 CONECT N1 3 C2 C6 C10 CONECT C2 3 N1 C3 O17 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 N5 N9 CONECT N5 3 C4 C6 C19 CONECT C6 3 N1 N5 O18 CONECT N7 3 C3 C8 C20 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT C10 4 N1 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 O16 CONECT C15 4 C14 H15 H15A H15B CONECT O16 1 C14 CONECT O17 1 C2 CONECT O18 1 C6 CONECT C19 4 N5 H19 H19A H19B CONECT C20 4 N7 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET POY 44 HETSYN POY Propentofylline HETNAM POY 3-methyl-1-(5-oxohexyl)-7-propyl-3,7-dihydro-1H-purine- HETNAM 2 POY 2,6-dione FORMUL POY C15 H22 N4 O3 RESIDUE POZ 93 CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAB 4 CBQ HAB HABA HABB CONECT OAC 1 CBP CONECT OAD 2 CBQ HOAD CONECT FAE 1 CBI CONECT FAF 1 CAP CONECT CAG 3 CAP CBI HAG CONECT CAH 3 CAJ CBK HAH CONECT CAI 3 CAK CBK HAI CONECT CAJ 3 CAH CBL HAJ CONECT CAK 3 CAI CBL HAK CONECT CAL 3 CAN CBM HAL CONECT CAM 3 CAO CBM HAM CONECT CAN 3 CAL CBN HAN CONECT CAO 3 CAM CBN HAO CONECT CAP 3 FAF CAG CBO CONECT CAQ 3 NBD NBE HAQ CONECT CAR 3 CBI CBJ HAR CONECT CAS 3 NBD NBV HAS CONECT CAT 3 NBF NBW HAT CONECT CAU 4 CAA CBS HAU HAUA CONECT CAV 4 CBA CBR HAV HAVA CONECT CAW 4 CAY NBT HAW HAWA CONECT CAX 4 CAZ NBT HAX HAXA CONECT CAY 4 CAW NBU HAY HAYA CONECT CAZ 4 CAX NBU HAZ HAZA CONECT CBA 4 CAV CBY HBA HBAA CONECT CBB 4 OBG CBR HBB HBBA CONECT CBC 4 NBV CBY HBC HBCA CONECT NBD 2 CAQ CAS CONECT NBE 2 CAQ NBV CONECT NBF 2 CAT NBX CONECT OBG 2 CBB CBK CONECT OBH 2 CBR CBY CONECT CBI 3 FAE CAG CAR CONECT CBJ 3 CAR CBO HBJ CONECT CBK 3 CAH CAI OBG CONECT CBL 3 CAJ CAK NBT CONECT CBM 3 CAL CAM NBU CONECT CBN 3 CAN CAO NBW CONECT CBO 3 CAP CBJ CBY CONECT CBP 3 OAC NBW NBX CONECT CBQ 4 CAB OAD CBS HBQ CONECT CBR 4 CAV CBB OBH HBR CONECT CBS 4 CAU CBQ NBX HBS CONECT NBT 3 CAW CAX CBL CONECT NBU 3 CAY CAZ CBM CONECT NBV 3 CAS CBC NBE CONECT NBW 3 CAT CBN CBP CONECT NBX 3 NBF CBP CBS CONECT CBY 4 CBA CBC OBH CBO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBJ 1 CBJ CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS END HET POZ 93 HETNAM POZ 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{ HETNAM 2 POZ 4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5- HETNAM 3 POZ dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phe HETNAM 4 POZ nyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol FORMUL POZ C37 H42 F2 N8 O4 RESIDUE PP0 60 CONECT CAA 4 CAL HAA HAAA HAAB CONECT CAB 4 CAM HAB HABA HABB CONECT CAC 4 CAW HAC HACA HACB CONECT CAD 4 CAX HAD HADA HADB CONECT OAE 1 CAT CONECT OAF 1 CAU CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAJ HAH CONECT CAI 3 CAG CAK HAI CONECT CAJ 3 CAH CAV HAJ CONECT CAK 3 CAI CAV HAK CONECT CAL 4 CAA OAS HAL HALA CONECT CAM 4 CAB NBC HAM HAMA CONECT CAN 4 CAP NBA HAN HANA CONECT CAO 4 CAQ NBA HAO HAOA CONECT CAP 4 CAN NBB HAP HAPA CONECT CAQ 4 CAO NBB HAQ HAQA CONECT CAR 4 CAV NBA HAR HARA CONECT OAS 2 CAL CAT CONECT CAT 3 OAE OAS CAZ CONECT CAU 3 OAF CAY NBB CONECT CAV 3 CAJ CAK CAR CONECT CAW 3 CAC CAY CAZ CONECT CAX 3 CAD CAY NBC CONECT CAY 3 CAU CAW CAX CONECT CAZ 3 CAT CAW NBC CONECT NBA 3 CAN CAO CAR CONECT NBB 3 CAP CAQ CAU CONECT NBC 3 CAM CAX CAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR END HET PP0 60 HETNAM PP0 ethyl 4-[(4-benzylpiperazin-1-yl)carbonyl]-1-ethyl-3,5- HETNAM 2 PP0 dimethyl-1H-pyrrole-2-carboxylate FORMUL PP0 C23 H31 N3 O3 RESIDUE PP1 40 CONECT N1 3 C4 N8 C28 CONECT C2 3 N3 N7 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N1 N3 C5 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 N7 N10 CONECT N7 2 C2 C6 CONECT N8 2 N1 C9 CONECT C9 3 C5 N8 C11 CONECT N10 3 C6 H101 H102 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 HC12 CONECT C13 3 C12 C14 HC13 CONECT C14 3 C13 C15 C24 CONECT C15 3 C14 C16 HC15 CONECT C16 3 C11 C15 HC16 CONECT C24 4 C14 H241 H242 H243 CONECT C28 4 N1 C29 C33 C37 CONECT C29 4 C28 H291 H292 H293 CONECT C33 4 C28 H331 H332 H333 CONECT C37 4 C28 H371 H372 H373 CONECT HC2 1 C2 CONECT H101 1 N10 CONECT H102 1 N10 CONECT HC12 1 C12 CONECT HC13 1 C13 CONECT HC15 1 C15 CONECT HC16 1 C16 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET PP1 40 HETNAM PP1 1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLA HETNAM 2 PP1 MINE FORMUL PP1 C16 H19 N5 RESIDUE PP2 38 CONECT C1 3 N2 C6 N10 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 H11 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N25 CONECT C6 3 C1 C5 C8 CONECT C8 3 C6 N9 C11 CONECT N9 3 C8 N10 H1 CONECT N10 3 C1 N9 C22 CONECT C11 3 C8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CL CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C22 4 N10 C23 C24 C25 CONECT C23 4 C22 H31 H32 H33 CONECT C24 4 C22 H41 H42 H43 CONECT C25 4 C22 H51 H52 H53 CONECT N25 3 C5 H2 H3 CONECT CL 1 C14 CONECT H11 1 C3 CONECT H1 1 N9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H31 1 C23 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H41 1 C24 CONECT H42 1 C24 CONECT H43 1 C24 CONECT H51 1 C25 CONECT H52 1 C25 CONECT H53 1 C25 CONECT H2 1 N25 CONECT H3 1 N25 END HET PP2 38 HETNAM PP2 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRI HETNAM 2 PP2 MIDIN-4-YLAMINE FORMUL PP2 C15 H17 Cl1 N5 1+ RESIDUE PP3 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET PP3 38 HETSYN PP3 PYRIDOXYL-ALANINE-5-PHOSPHATE; VITAMIN B6 COMPLEXED WIT HETSYN 2 PP3 H ALANINE HETNAM PP3 ALANYL-PYRIDOXAL-5'-PHOSPHATE FORMUL PP3 C11 H17 N2 O7 P1 RESIDUE PP4 70 CONECT OI 1 C12 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C12 3 OI NV H12 CONECT C13 4 C8 C14 H131 H132 CONECT C14 4 C13 NL P H14 CONECT NV 3 C12 CAV HNV CONECT CAV 4 NV CV CBV HAV CONECT CV 3 CAV OV NL CONECT OV 1 CV CONECT CBV 4 CAV CV1 CV2 HBV CONECT CV1 4 CBV HV11 HV12 HV13 CONECT CV2 4 CBV HV21 HV22 HV23 CONECT NL 3 C14 CV HNL CONECT P 4 C14 O OH OP CONECT O 1 P CONECT OH 1 P CONECT CA 4 CB C OP HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 CA OS OE CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 P CA CONECT OS 2 C CS CONECT OE 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT HNV 1 NV CONECT HAV 1 CAV CONECT HBV 1 CBV CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV13 1 CV1 CONECT HV21 1 CV2 CONECT HV22 1 CV2 CONECT HV23 1 CV2 CONECT HNL 1 NL CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET PP4 70 HETNAM PP4 METHYL (2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL) HETNAM 2 PP4 ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE FORMUL PP4 C28 H32 N2 O7 P1 1- RESIDUE PP5 70 CONECT OI 1 C12 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 C1 C12 H111 H112 CONECT C12 3 OI C11 NV CONECT C14 4 NL P H141 H142 CONECT NV 3 C12 CAV HNV CONECT CAV 4 NV CV CBV HAV CONECT CV 3 CAV OV NL CONECT OV 1 CV CONECT CBV 4 CAV CV1 CV2 HBV CONECT CV1 4 CBV HV11 HV12 HV13 CONECT CV2 4 CBV HV21 HV22 HV23 CONECT NL 3 C14 CV HNL CONECT P 4 C14 O OH OP CONECT O 1 P CONECT OH 1 P CONECT CA 4 CB C OP HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 CA OS OE CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 P CA CONECT OS 2 C CS CONECT OE 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HNV 1 NV CONECT HAV 1 CAV CONECT HBV 1 CBV CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV13 1 CV1 CONECT HV21 1 CV2 CONECT HV22 1 CV2 CONECT HV23 1 CV2 CONECT HNL 1 NL CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET PP5 70 HETNAM PP5 METHYL (2S)-[1-((N-(NAPHTHALENEACETYL))-L-VALYL)AMINOME HETNAM 2 PP5 THYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE FORMUL PP5 C28 H32 N2 O7 P1 1- RESIDUE PP6 71 CONECT OI 1 C12 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 C1 C12 H111 H112 CONECT C12 3 OI C11 NV CONECT C13 4 C8 C14 H131 H132 CONECT C14 4 C13 NL P H14 CONECT NV 3 C12 CAV HNV CONECT CAV 4 NV CV CBV HAV CONECT CV 3 CAV OV NL CONECT OV 1 CV CONECT CBV 4 CAV CV1 CV2 HBV CONECT CV1 4 CBV HV11 HV12 HV13 CONECT CV2 4 CBV HV21 HV22 HV23 CONECT NL 3 C14 CV HNL CONECT P 4 C14 O OH OP CONECT O 1 P CONECT OH 1 P CONECT CA 4 CB C OP HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C 3 CA OS OE CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 P CA CONECT OS 2 C CS CONECT OE 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT HNV 1 NV CONECT HAV 1 CAV CONECT HBV 1 CBV CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV13 1 CV1 CONECT HV21 1 CV2 CONECT HV22 1 CV2 CONECT HV23 1 CV2 CONECT HNL 1 NL CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET PP6 71 HETNAM PP6 METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1 HETNAM 2 PP6 -METHYLOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]- HETNAM 3 PP6 1-NAPHTHALENEACETAMIDE] FORMUL PP6 C29 H32 N2 O7 P1 1- RESIDUE PP7 91 CONECT NV2 3 CV6 CV5 HV2 CONECT CV1 4 CV2 CV5 HV11 HV12 CONECT CV6 4 NV2 CV7 CR HV6 CONECT CV2 4 CV1 CV3 CV4 HCV2 CONECT CV7 4 CV6 CV8 CV9 HCV7 CONECT CV3 4 CV2 HV31 HV32 HV33 CONECT CV8 4 CV7 HV81 HV82 HV83 CONECT CV4 4 CV2 HV41 HV43 HV42 CONECT CV9 4 CV7 HV91 HV92 HV93 CONECT CV5 3 NV2 CV1 OV1 CONECT CR 3 CV6 OV2 N1 CONECT OV1 1 CV5 CONECT OV2 1 CR CONECT N1 3 CR C1 H1 CONECT C1 4 N1 C2 C3 H1A CONECT C2 4 C1 C4 HC21 HC22 CONECT C4 3 C2 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 CB H2 CONECT CB 4 N2 CG HCB1 HCB2 CONECT C3 3 C1 O1 NL CONECT O1 1 C3 CONECT NL 3 C3 CAL HL CONECT CAL 4 NL CBL P HAL CONECT CBL 4 CAL CGL HBL1 HBL2 CONECT CGL 4 CBL CL1 CL2 HGL CONECT CL1 4 CGL HL11 HL13 HL12 CONECT CL2 4 CGL HL21 HL23 HL22 CONECT P 4 CAL O3 O4 O5 CONECT O3 2 P HO3 CONECT O4 1 P CONECT O5 2 P C5 CONECT C5 4 O5 C6 CT HC5 CONECT C6 4 C5 CE2 HC61 HC62 CONECT C7 4 OT1 H7A H7B H7C CONECT CE2 3 C6 CZ CD2 CONECT CZ 3 CE2 CE1 HZ CONECT CD2 3 CE2 CG HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CG 3 CB CD2 CD1 CONECT CT 3 C5 OT1 OT2 CONECT OT1 2 C7 CT CONECT OT2 1 CT CONECT HV2 1 NV2 CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV6 1 CV6 CONECT HCV2 1 CV2 CONECT HCV7 1 CV7 CONECT HV31 1 CV3 CONECT HV32 1 CV3 CONECT HV33 1 CV3 CONECT HV81 1 CV8 CONECT HV82 1 CV8 CONECT HV83 1 CV8 CONECT HV41 1 CV4 CONECT HV43 1 CV4 CONECT HV42 1 CV4 CONECT HV91 1 CV9 CONECT HV92 1 CV9 CONECT HV93 1 CV9 CONECT H1 1 N1 CONECT H1A 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT H2 1 N2 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HL 1 NL CONECT HAL 1 CAL CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HGL 1 CGL CONECT HL11 1 CL1 CONECT HL13 1 CL1 CONECT HL12 1 CL1 CONECT HL21 1 CL2 CONECT HL23 1 CL2 CONECT HL22 1 CL2 CONECT HO3 1 O3 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H7C 1 C7 CONECT HZ 1 CZ CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET PP7 91 HETNAM PP7 METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL) HETNAM 2 PP7 VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYL HETNAM 3 PP7 OXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE FORMUL PP7 C30 H47 N4 O9 P1 RESIDUE PP8 90 CONECT NV2 3 CV6 CV5 HNV2 CONECT CV1 4 CV2 CV5 HV11 HV12 CONECT CV6 4 NV2 CV7 CR HV6 CONECT CV2 4 CV1 CV3 CV4 HV2 CONECT CV7 4 CV6 CV8 CV9 HV7 CONECT CV3 4 CV2 HV31 HV32 HV33 CONECT CV8 4 CV7 HV81 HV82 HV83 CONECT CV4 4 CV2 HV41 HV42 HV43 CONECT CV9 4 CV7 HV91 HV92 HV93 CONECT CV5 3 NV2 CV1 OV1 CONECT CR 3 CV6 OV2 N1 CONECT OV1 1 CV5 CONECT OV2 1 CR CONECT N1 3 CR C1 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT C2 4 C1 C4 H21 H22 CONECT C4 3 C2 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 HN21 HN22 CONECT C3 3 C1 O1 NL CONECT O1 1 C3 CONECT NL 3 C3 CAL HNL CONECT CAL 4 NL CBL P HAL CONECT CBL 4 CAL CGL HBL1 HBL2 CONECT CGL 4 CBL CL1 CL2 HGL CONECT CL1 4 CGL HL11 HL12 HL13 CONECT CL2 4 CGL HL21 HL22 HL23 CONECT P 4 CAL O3 O4 O5 CONECT O3 1 P CONECT O4 2 P HO4 CONECT O5 2 P C5 CONECT C5 4 O5 C6 CT H5 CONECT C6 4 C5 CE2 H61 H62 CONECT C7 4 OT1 H71 H72 H73 CONECT CE2 3 C6 CZ CD2 CONECT CZ 3 CE2 CE1 HZ CONECT CD2 3 CE2 CG HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CG 3 CD2 CD1 HG CONECT CT 3 C5 OT1 OT2 CONECT OT1 2 C7 CT CONECT OT2 1 CT CONECT HNV2 1 NV2 CONECT HV11 1 CV1 CONECT HV12 1 CV1 CONECT HV6 1 CV6 CONECT HV2 1 CV2 CONECT HV7 1 CV7 CONECT HV31 1 CV3 CONECT HV32 1 CV3 CONECT HV33 1 CV3 CONECT HV81 1 CV8 CONECT HV82 1 CV8 CONECT HV83 1 CV8 CONECT HV41 1 CV4 CONECT HV42 1 CV4 CONECT HV43 1 CV4 CONECT HV91 1 CV9 CONECT HV92 1 CV9 CONECT HV93 1 CV9 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HNL 1 NL CONECT HAL 1 CAL CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HGL 1 CGL CONECT HL11 1 CL1 CONECT HL12 1 CL1 CONECT HL13 1 CL1 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HL23 1 CL2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HZ 1 CZ CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HG 1 CG END HET PP8 90 HETNAM PP8 2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)- HETNAM 2 PP8 AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-PHENYLPROP HETNAM 3 PP8 ANOIC ACID METHYLESTER FORMUL PP8 C29 H47 N4 O9 P1 RESIDUE PP9 76 CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 C1A C4A HNA CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 2 C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 C1C C4C HNC CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 2 C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HNA 1 NA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HNC 1 NC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET PP9 76 HETNAM PP9 PROTOPORPHYRIN IX FORMUL PP9 C34 H34 N4 O4 RESIDUE PPB 59 CONECT C3 4 C4 C2 H31 H32 CONECT C4 3 C3 C16 C24 CONECT N1 3 C2 C8 HN1 CONECT B1 3 C2 O2 O1 CONECT C2 4 C3 N1 B1 H2 CONECT O2 2 B1 HO2 CONECT O1 2 B1 HO1 CONECT N5 3 C7 C11 C12 CONECT C7 4 N5 C8 C9 H7 CONECT C8 3 N1 C7 O3 CONECT O3 1 C8 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N5 C10 H111 H112 CONECT C12 3 N5 O4 C14 CONECT O4 1 C12 CONECT C14 4 C12 C13 N6 H14 CONECT C16 3 C4 C23 H16 CONECT C23 3 C16 C5 C6 CONECT C24 3 C4 C25 H24 CONECT C25 3 C24 C5 H25 CONECT C5 3 C23 C25 H5 CONECT C6 2 C23 N2 CONECT N2 1 C6 CONECT C13 4 C14 C21 H131 H132 CONECT N6 3 C14 HN61 HN62 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 C22 CONECT C22 3 C17 C21 H22 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H5 1 C5 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 END HET PPB 59 HETSYN PPB (D)PHE-PRO-BOROPHE(M-CN) HETNAM PPB 1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBON HETNAM 2 PPB YL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID FORMUL PPB C23 H27 B1 N4 O4 RESIDUE PPC 37 CONECT C1 4 C2 O1 O4 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 PA CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT P 4 O1P O2P O3P O5 CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT PA 4 O1 O1A O2A C3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT PB 4 O1B O2B O3B C3A CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB HO3B CONECT C3A 4 PA PB H3A1 H3A2 CONECT O5 2 C5 P CONECT O4 2 C1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HO3B 1 O3B CONECT H3A1 1 C3A CONECT H3A2 1 C3A END HET PPC 37 HETNAM PPC 5-PHOSPHORIBOSYL-1-(BETA-METHYLENE) PYROPHOSPHATE FORMUL PPC C6 H15 O13 P3 RESIDUE PPD 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOD 1 OD2 CONECT HXT 1 OXT END HET PPD 41 HETSYN PPD PYRIDOXYL-ASPARTIC ACID-5-MONOPHOSPHATE HETNAM PPD 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y HETNAM 2 PPD LMETHYLENE)-AMINO]-SUCCINIC ACID FORMUL PPD C12 H17 N2 O9 P1 RESIDUE PPE 45 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 NA H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT NA 3 C4A CAA HNA CONECT CAA 4 NA CBA CA HAA CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 4 CBA CDA HGA1 HGA2 CONECT CDA 3 CGA OE1 OE2 CONECT OE1 1 CDA CONECT OE2 2 CDA HOE2 CONECT CA 3 CAA OA OXT CONECT OA 1 CA CONECT OXT 2 CA HXT CONECT HN1 1 N1 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HNA 1 NA CONECT HAA 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HGA1 1 CGA CONECT HGA2 1 CGA CONECT HOE2 1 OE2 CONECT HXT 1 OXT END HET PPE 45 HETSYN PPE PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE HETNAM PPE 4-[(1,3-DICARBOXY-PROPYLAMINO)-METHYL]-3-HYDROXY-2-METH HETNAM 2 PPE YL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM FORMUL PPE C13 H20 N2 O9 P1 1+ RESIDUE PPF 10 CONECT C1 3 O4 O5 P1 CONECT O1 2 P1 HO1 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT O4 2 C1 HO4 CONECT O5 1 C1 CONECT P1 4 C1 O1 O2 O3 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET PPF 10 HETNAM PPF PHOSPHONOFORMIC ACID FORMUL PPF C1 H3 O5 P1 RESIDUE PPG 46 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N4A H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N4A 2 C4A CAI CONECT CAI 3 N4A CBC CBI CONECT CBC 3 CAI O2B O3B CONECT O2B 1 CBC CONECT O3B 2 CBC HOB3 CONECT CBI 3 CAI CGI HBI CONECT CGI 3 CBI OET HGI CONECT OET 2 CGI CEI CONECT CEI 4 OET CFI HEI1 HEI2 CONECT CFI 4 CEI NI HFI1 HFI2 CONECT NI 3 CFI HNI1 HNI2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HOB3 1 O3B CONECT HBI 1 CBI CONECT HGI 1 CGI CONECT HEI1 1 CEI CONECT HEI2 1 CEI CONECT HFI1 1 CFI CONECT HFI2 1 CFI CONECT HNI1 1 NI CONECT HNI2 1 NI END HET PPG 46 HETNAM PPG (2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(p HETNAM 2 PPG hosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoi HETNAM 3 PPG c acid FORMUL PPG C14 H20 N3 O8 P1 RESIDUE PPH 25 CONECT O1 1 P1 CONECT P1 4 O1 O2 C1 O3 CONECT O2 2 P1 H1 CONECT C1 4 P1 N1 C2 H2 CONECT N1 3 C1 H3 H4 CONECT C2 4 C1 C3 H5 H6 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 C6 H8 CONECT C6 3 C5 C7 H9 CONECT C7 3 C6 C8 H10 CONECT C8 3 C3 C7 H11 CONECT O3 2 P1 H12 CONECT H1 1 O2 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 O3 END HET PPH 25 HETNAM PPH [(1R)-1-amino-2-phenylethyl]phosphonic acid FORMUL PPH C8 H12 N1 O3 P1 RESIDUE PPI 11 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO2 1 O2 END HET PPI 11 HETNAM PPI PROPANOIC ACID FORMUL PPI C3 H6 O2 RESIDUE PPJ 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C6 3 N1 C5 HC6 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 3 C4 N H4A CONECT C5 3 C6 C4 C5A CONECT N 2 C4A CA CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 2 P HO2 CONECT OP2 1 P CONECT OP3 2 P HO1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HCB HB1 CONECT C 3 CA O OXT CONECT CG 4 CB CD OGL HCG CONECT CD 4 CG HC1 HC2 HC3 CONECT O 1 C CONECT OXT 2 C HXT CONECT OGL 2 CG HGL CONECT HC6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HA 1 CA CONECT HCB 1 CB CONECT HB1 1 CB CONECT HCG 1 CG CONECT HC1 1 CD CONECT HC2 1 CD CONECT HC3 1 CD CONECT HXT 1 OXT CONECT HGL 1 OGL CONECT HO1 1 OP3 CONECT HO2 1 OP1 END HET PPJ 43 HETNAM PPJ N-(HYDROXY{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]P HETNAM 2 PPJ YRIDIN-4-YL}METHYL)NORVALINE FORMUL PPJ C13 H19 N2 O8 P1 RESIDUE PPK 19 CONECT O1G 2 PG H1G CONECT PG 4 O1G O2G O3G N3B CONECT O2G 2 PG H2G CONECT O3G 1 PG CONECT N3B 3 PG PB H3B CONECT PB 4 N3B O1B O2B O3A CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O4A CONECT O1A 2 PA H1A CONECT O2A 2 PA H2A CONECT O4A 1 PA CONECT H1G 1 O1G CONECT H2G 1 O2G CONECT H3B 1 N3B CONECT H1B 1 O1B CONECT H1A 1 O1A CONECT H2A 1 O2A END HET PPK 19 HETNAM PPK (DIPHOSPHONO)AMINOPHOSPHONIC ACID FORMUL PPK H6 N1 O9 P3 RESIDUE PPL 33 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 C H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C 3 C2 O N CONECT O 1 C CONECT N 3 C C1' HN CONECT C1' 4 N C2' C3' C4' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT C4' 4 C1' H4'1 H4'2 H4'3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN 1 N CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET PPL 33 HETNAM PPL PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE FORMUL PPL C10 H20 N2 O1 RESIDUE PPM 10 CONECT CM 4 P HM1 HM2 HM3 CONECT P 4 CM O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PPM 10 HETNAM PPM PHOSPHONOMETHYL GROUP FORMUL PPM C1 H5 O3 P1 RESIDUE PPN 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 N1 CONECT N1 3 CZ O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET PPN 25 HETNAM PPN PARA-NITROPHENYLALANINE FORMUL PPN C9 H10 N2 O4 RESIDUE PPO 14 CONECT O6 2 C6 HO6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 N8 CONECT N8 2 N7 C9 CONECT C9 4 N8 C4 HC91 HC92 CONECT C4 3 C5 C9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C6 C2 CONECT HO6 1 O6 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC2 1 C2 END HET PPO 14 HETNAM PPO 3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL FORMUL PPO C5 H4 N4 O1 RESIDUE PPP 23 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO1 1 O1 CONECT HO2 1 O2 END HET PPP 23 HETNAM PPP 3-PHENYL-1,2-PROPANDIOL FORMUL PPP C9 H12 O2 RESIDUE PPQ 23 CONECT NP 3 CAP HNP1 HNP2 CONECT CAP 4 NP CBP CP HAP CONECT CBP 4 CAP CGP HBP1 HBP2 CONECT CGP 4 CBP PDP HGP1 HGP2 CONECT PDP 4 CGP CEP OEA OEB CONECT CEP 4 PDP HEP1 HEP2 HEP3 CONECT OEA 1 PDP CONECT OEB 2 PDP HEB CONECT CP 3 CAP OP OTP CONECT OP 1 CP CONECT OTP 2 CP HTP CONECT HNP1 1 NP CONECT HNP2 1 NP CONECT HAP 1 CAP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HEP1 1 CEP CONECT HEP2 1 CEP CONECT HEP3 1 CEP CONECT HEB 1 OEB CONECT HTP 1 OTP END HET PPQ 23 HETSYN PPQ 2-AMINO-4-(HYDROXYMETHYL-PHOSPHINYL)BUTANOIC ACID HETNAM PPQ PHOSPHINOTHRICIN FORMUL PPQ C5 H12 N1 O4 P1 RESIDUE PPR 15 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 H2'O CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 P H31 H32 CONECT O2 1 C2 CONECT P 4 C3 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT H2'O 1 O2' CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2P 1 O2P CONECT H3P 1 O3P END HET PPR 15 HETNAM PPR PHOSPHONOPYRUVATE FORMUL PPR C3 H5 O6 P1 RESIDUE PPS 46 CONECT S2 4 OS1 OS2 OS3 O6P CONECT OS1 2 S2 HO1 CONECT OS2 1 S2 CONECT OS3 1 S2 CONECT O6P 2 S2 P2 CONECT P2 4 O6P O4P O5P O5' CONECT O4P 1 P2 CONECT O5P 2 P2 HO5P CONECT O5' 2 P2 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' P1 CONECT P1 4 O3' O1P O2P O3P CONECT O1P 2 P1 HO1P CONECT O2P 2 P1 HO2P CONECT O3P 1 P1 CONECT HO1 1 OS1 CONECT HO5P 1 O5P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO1P 1 O1P CONECT HO2P 1 O2P END HET PPS 46 HETNAM PPS 3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE FORMUL PPS C10 H15 N5 O13 P2 S1 RESIDUE PPT 24 CONECT CA 4 C CB HA1 HA2 CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH CONECT CH 4 CZ HH1 HH2 HH3 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HO2 1 OT2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET PPT 24 HETNAM PPT 3-(P-TOLYL)PROPIONIC ACID FORMUL PPT C10 H12 O2 RESIDUE PPU 68 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O N3' CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OC CONECT OC 2 CZ CM CONECT CM 4 OC HM1 HM2 HM3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C C3' HN'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C9 C10 CONECT C9 4 N6 H91 H92 H93 CONECT C10 4 N6 H101 H102 H103 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HN'3 1 N3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H2 1 C2 END HET PPU 68 HETNAM PPU PUROMYCIN-5'-MONOPHOSPHATE FORMUL PPU C22 H30 N7 O8 P1 RESIDUE PPV 13 CONECT O11 2 P1 H11 CONECT P1 4 O11 O21 O31 OPP CONECT O21 2 P1 H21 CONECT O31 1 P1 CONECT OPP 2 P1 P2 CONECT P2 4 OPP O12 O22 O32 CONECT O12 2 P2 H12 CONECT O22 1 P2 CONECT O32 2 P2 H32 CONECT H11 1 O11 CONECT H21 1 O21 CONECT H12 1 O12 CONECT H32 1 O32 END HET PPV 13 HETNAM PPV PYROPHOSPHATE FORMUL PPV H4 O7 P2 RESIDUE PPW 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N9 3 C4 N8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 C7 CONECT N8 2 N9 C7 CONECT C7 3 C5 N8 H7 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET PPW 37 HETNAM PPW 7-DEAZA-8-AZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL PPW C10 H14 N5 O7 P1 RESIDUE PPX 55 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C10 C3 H2 CONECT C10 3 C2 O11 N12 CONECT O11 1 C10 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H5 CONECT C6 3 C4 C8 H6 CONECT C7 3 C5 C9 H7 CONECT C8 3 C6 C9 H8 CONECT C9 3 C7 C8 H9 CONECT N12 3 C10 C14 C13 CONECT C14 4 N12 C17 C15 H14 CONECT C17 3 C14 O18 N19 CONECT O18 1 C17 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C13 H161 H162 CONECT C13 4 N12 C16 H131 H132 CONECT N19 3 C17 C20 H19 CONECT C20 4 N19 C30 H201 H202 CONECT C30 4 C20 N27 H301 H302 CONECT N27 3 C30 C21 H27 CONECT C21 3 N27 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H27 1 N27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 END HET PPX 55 HETNAM PPX [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL] HETNAM 2 PPX -AMINE FORMUL PPX C21 H27 N5 O2 RESIDUE PPY 20 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET PPY 20 HETNAM PPY 3-PHENYLPYRUVIC ACID FORMUL PPY C9 H8 O3 RESIDUE PPZ 28 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 C13 N9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 N9 H10 CONECT N9 3 C4 C8 C10 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C61 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT C61 4 N6 C7 H61 H62 CONECT C7 4 C61 O8 H71 H72 CONECT O8 2 C7 H8 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H6 1 N6 CONECT H2 1 C2 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 O8 END HET PPZ 28 HETNAM PPZ 2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL FORMUL PPZ C11 H11 N5 O1 RESIDUE PQ0 18 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 N2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C7 3 C5 C10 C8 CONECT C10 2 C7 N11 CONECT N11 1 C10 CONECT C8 3 C7 N9 H8 CONECT N9 3 C4 C8 HN9 CONECT N2 3 C2 HN21 HN22 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PQ0 18 HETSYN PQ0 7-DEAZA-7-CYANO-GUANINE HETNAM PQ0 2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5 HETNAM 2 PQ0 -CARBONITRILE FORMUL PQ0 C7 H5 N5 O1 RESIDUE PQ1 44 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 C8 C10 CONECT C8 3 N9 C7 H8 CONECT C10 4 C7 N11 H101 H102 CONECT N11 3 C10 H111 H112 CONECT C2' 4 C1' O2' C3' H1 CONECT O2' 2 C2' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT OP1 1 P CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' END HET PQ1 44 HETNAM PQ1 PHOSPHORIC ACID MONO-[5-(2-AMINO-5-AMINOMETHYL-4-OXO-3, HETNAM 2 PQ1 5-DIHYDRO-4H-PYRIDO[2,3-D]PYRIMIDIN-8-YL)-3,4-DIHYDROXY HETNAM 3 PQ1 -TETRAHYDRO-FURAN-2-YLMETHYL] ESTER FORMUL PQ1 C12 H18 N5 O8 P1 RESIDUE PQ3 68 CONECT C4 3 C5 C3 HH CONECT C5 3 C4 C6 N1 CONECT C3 3 C4 C2 HJ CONECT C2 3 C3 C17 C1 CONECT C17 3 C2 C17' N1 CONECT C17' 3 C17 C2' N1' CONECT C2' 3 C17' C1' C3' CONECT C1 3 C2 C1' HK CONECT C9 4 N3 HI1 HI2 HI3 CONECT C13 3 C12 C14 HE CONECT C5' 3 C4' C6' N1' CONECT C6 3 C5 N2 O1 CONECT C1' 3 C2' C1 HK' CONECT C3' 3 C2' C4' HJ' CONECT C4' 3 C5' C3' HH' CONECT C6' 3 C5' N2' O1' CONECT C12 3 C13 C11 HF CONECT C7' 3 C16' C8' N2' CONECT C16' 3 C7' C15' HB' CONECT C15' 3 C16' C10' C14' CONECT C10' 3 C15' C11' N3' CONECT C8' 3 C7' N3' HC' CONECT C14' 3 C15' C13' HD' CONECT C11 3 C12 C10 HG CONECT C11' 3 C10' C12' HG' CONECT C13' 3 C14' C12' HE' CONECT C12' 3 C11' C13' HF' CONECT C14 3 C13 C15 HD CONECT C7 3 C8 C16 N2 CONECT C8 3 C7 N3 HC CONECT C16 3 C7 C15 HB CONECT C15 3 C14 C16 C10 CONECT C10 3 C11 C15 N3 CONECT C9' 4 N3' HI2' HI3' HI1' CONECT N1 2 C5 C17 CONECT N2 3 C6 C7 HA CONECT N3' 3 C10' C8' C9' CONECT N2' 3 C6' C7' HA' CONECT N1' 2 C17' C5' CONECT N3 3 C9 C8 C10 CONECT O1' 1 C6' CONECT O1 1 C6 CONECT HH 1 C4 CONECT HJ 1 C3 CONECT HK 1 C1 CONECT HI1 1 C9 CONECT HI2 1 C9 CONECT HI3 1 C9 CONECT HE 1 C13 CONECT HK' 1 C1' CONECT HJ' 1 C3' CONECT HH' 1 C4' CONECT HF 1 C12 CONECT HB' 1 C16' CONECT HC' 1 C8' CONECT HD' 1 C14' CONECT HG 1 C11 CONECT HG' 1 C11' CONECT HE' 1 C13' CONECT HF' 1 C12' CONECT HD 1 C14 CONECT HC 1 C8 CONECT HB 1 C16 CONECT HI2' 1 C9' CONECT HI3' 1 C9' CONECT HI1' 1 C9' CONECT HA 1 N2 CONECT HA' 1 N2' END HET PQ3 68 HETSYN PQ3 Phen-DC3 HETNAM PQ3 N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2, HETNAM 2 PQ3 9-dicarboxamide FORMUL PQ3 C34 H26 N6 O2 RESIDUE PQ9 109 CONECT C1 3 O1 C2 C10 CONECT O1 1 C1 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 H61 H62 H63 CONECT C9 4 C10 H91 H92 H93 CONECT C10 3 C1 C5 C9 CONECT C11 4 C2 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 H451 H452 H453 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET PQ9 109 HETNAM PQ9 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-HEPTAMETH HETNAM 2 PQ9 YLOCTACOSA-2,6,10,14,18,22,26-HEPTAENYL]-2,3-DIMETHYLBE HETNAM 3 PQ9 NZO-1,4-QUINONE FORMUL PQ9 C43 H64 O2 RESIDUE PQA 49 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 C3 N6 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 N6 CONECT N6 3 C2 N5 C7 CONECT C7 3 N6 C8 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 F11 C12 CONECT F11 1 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 C7 C12 H13 CONECT C14 3 C3 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C28 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 O21 C28 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 C27 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 H25 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 C22 C26 H271 H272 CONECT C28 3 C16 C20 H28 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 END HET PQA 49 HETNAM PQA [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERID HETNAM 2 PQA IN-4-YLOXY)PHENYL]METHANONE FORMUL PQA C21 H21 F1 N4 O2 RESIDUE PQB 45 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 C3 N6 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 N6 CONECT N6 3 C2 N5 C7 CONECT C7 3 N6 C8 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 F11 C12 CONECT F11 1 C10 CONECT C12 3 C10 C13 H12 CONECT C13 3 C7 C12 H13 CONECT C14 3 C3 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C28 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 O21 C28 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 O25 C26 H23 CONECT O25 2 C23 H25 CONECT C26 4 C23 O27 H261 H262 CONECT O27 2 C26 H27 CONECT C28 3 C16 C20 H28 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H25 1 O25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 O27 CONECT H28 1 C28 END HET PQB 45 HETNAM PQB [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2 HETNAM 2 PQB ,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE FORMUL PQB C19 H18 F1 N3 O4 RESIDUE PQC 46 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C14 H2 CONECT C3 3 C1 C4 S6 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C7 H5 CONECT S6 2 C3 C7 CONECT C7 3 C5 S6 C8 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 C30 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C30 H12 CONECT C13 3 C4 C14 N17 CONECT C14 3 C2 C13 C15 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C18 CONECT N17 2 C13 C18 CONECT C18 3 N16 N17 N19 CONECT N19 3 C18 C20 HN19 CONECT C20 3 N19 C21 C22 CONECT C21 3 C20 C25 H21 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C21 C24 S26 CONECT S26 4 C25 O27 O28 N29 CONECT O27 1 S26 CONECT O28 1 S26 CONECT N29 3 S26 HN29 HN2A CONECT C30 3 C9 C12 H30 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT HN19 1 N19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN29 1 N29 CONECT HN2A 1 N29 CONECT H30 1 C30 END HET PQC 46 HETNAM PQC 3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenes HETNAM 2 PQC ulfonamide FORMUL PQC C22 H16 N4 O2 S2 RESIDUE PQE 97 CONECT O47 2 C68 HO47 CONECT C68 4 O47 C52 H681 H682 CONECT C52 4 C68 O70 H521 H522 CONECT O70 2 C52 C55 CONECT C55 4 O70 C58 H551 H552 CONECT C58 4 C55 O71 H581 H582 CONECT O71 2 C58 C61 CONECT C61 4 O71 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 4 C62 C66 H631 H632 CONECT C66 4 C63 C67 H661 H662 CONECT C67 4 C66 O72 H671 H672 CONECT O72 2 C67 C65 CONECT C65 4 O72 C64 H651 H652 CONECT C64 4 C65 O73 H641 H642 CONECT O73 2 C64 C60 CONECT C60 4 O73 C59 H601 H602 CONECT C59 4 C60 O74 H591 H592 CONECT O74 2 C59 C57 CONECT C57 4 O74 C56 H571 H572 CONECT C56 4 C57 O75 H561 H562 CONECT O75 2 C56 C54 CONECT C54 4 O75 C53 H541 H542 CONECT C53 4 C54 O76 H531 H532 CONECT O76 2 C53 C51 CONECT C51 4 O76 C50 H511 H512 CONECT C50 4 C51 C49 H501 H502 CONECT C49 4 C50 C48 H491 H492 CONECT C48 4 C49 C47 H481 H482 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 H401 H402 H403 CONECT HO47 1 O47 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET PQE 97 HETSYN PQE ANAPOE-C12E8 HETNAM PQE 3,6,12,15,18,21,24-HEPTAOXAHEXATRIACONTAN-1-OL FORMUL PQE C29 H60 O8 RESIDUE PQN 79 CONECT C1 3 O1 C2 C10 CONECT O1 1 C1 CONECT C2 3 C1 C2M C3 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C3 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET PQN 79 HETSYN PQN VITAMIN K1; 2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONE HETNAM PQN PHYLLOQUINONE FORMUL PQN C31 H46 O2 RESIDUE PQQ 30 CONECT N1 3 C2 C1A HN1 CONECT C2 3 N1 C2X C3 CONECT C2X 3 C2 O2A O2B CONECT O2A 1 C2X CONECT O2B 2 C2X HOB2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C3 C1A C4 CONECT C1A 3 N1 C3A C9A CONECT C4 3 C3A O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 O5 C6A CONECT O5 1 C5 CONECT C6A 3 C5 N6 C9A CONECT N6 2 C6A C7 CONECT C7 3 N6 C7X C8 CONECT C7X 3 C7 O7A O7B CONECT O7A 1 C7X CONECT O7B 2 C7X HOB7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C9X C9A CONECT C9X 3 C9 O9A O9B CONECT O9A 1 C9X CONECT O9B 2 C9X HOB9 CONECT C9A 3 C1A C6A C9 CONECT HN1 1 N1 CONECT HOB2 1 O2B CONECT H3 1 C3 CONECT HOB7 1 O7B CONECT H8 1 C8 CONECT HOB9 1 O9B END HET PQQ 30 HETNAM PQQ PYRROLOQUINOLINE QUINONE FORMUL PQQ C14 H6 N2 O8 RESIDUE PQR 20 CONECT O5 2 C6 H2 CONECT C6 3 O5 C7 C5 CONECT C7 3 C6 O4 C8 CONECT O4 2 C7 H15 CONECT C8 3 C7 C9 H1 CONECT C9 3 C8 N2 C4 CONECT N2 3 C9 N3 C10 CONECT N3 2 N2 O3 CONECT O3 1 N3 CONECT C10 4 N2 H4 H5 H6 CONECT C5 3 C6 C4 H7 CONECT C4 3 C9 C5 H8 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C5 CONECT H2 1 O5 CONECT H15 1 O4 CONECT H8 1 C4 CONECT H1 1 C8 END HET PQR 20 HETSYN PQR Methyl-3,4-dephostatin HETNAM PQR 4-[methyl(nitroso)amino]benzene-1,2-diol FORMUL PQR C7 H8 N2 O3 RESIDUE PQW 63 CONECT S01 2 C02 C05 CONECT C02 3 S01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 S01 C04 C06 CONECT C06 3 C05 N07 N08 CONECT N07 2 C06 C11 CONECT N08 3 C06 HN08 HN0A CONECT N1' 3 C2' C5' HN1' CONECT C11 3 N07 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 2 C14 C18 CONECT C18 4 O17 C2' H18 H18A CONECT C2' 4 N1' C18 C3' H2' CONECT S21 2 C22 C25 CONECT C22 3 S21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 S21 C24 C26 CONECT C26 3 C25 N27 N28 CONECT N27 3 C26 C31 HN27 CONECT N28 2 C26 HN28 CONECT C3' 4 C2' C4' H3' H3'A CONECT C31 3 N27 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 O37 CONECT C36 3 C31 C35 H36 CONECT O37 2 C35 C4' CONECT C4' 4 C3' O37 C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT HN08 1 N08 CONECT HN0A 1 N08 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H2' 1 C2' CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN27 1 N27 CONECT HN28 1 N28 CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET PQW 63 HETNAM PQW N'-[4-[[(2S,4R)-4-[3-[(C-thiophen-2-ylcarbonimidoyl)ami HETNAM 2 PQW no]phenoxy]pyrrolidin-2-yl]methoxy]phenyl]thiophene-2-c HETNAM 3 PQW arboximidamide FORMUL PQW C27 H27 N5 O2 S2 RESIDUE PR 1 END HET PR 1 HETNAM PR PRASEODYMIUM ION FORMUL PR Pr1 3+ RESIDUE PR0 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA OXT CM HC CONECT OXT 2 C HOR CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HOR 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET PR0 27 HETNAM PR0 3(S)-AMINO-4-PHENYL-BUTAN-2(R)-OL FORMUL PR0 C10 H15 N1 O1 RESIDUE PR1 49 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 O44 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 C10 CONECT C10 3 C6 N11 N12 CONECT N11 2 C10 H111 CONECT N12 3 C10 H121 H122 CONECT C13 4 C4 N28 H131 H132 CONECT O44 2 C3 H441 CONECT C16 3 C17 C21 S27 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 N20 H191 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 C25 CONECT C25 3 C21 C26 H251 CONECT C26 3 C25 S27 S38 CONECT S27 2 C16 C26 CONECT N28 3 C13 C29 C32 CONECT C29 3 N28 C30 O41 CONECT C30 4 C29 C31 N37 H301 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 N28 C31 H321 H322 CONECT N37 3 C30 S38 H371 CONECT S38 4 C26 N37 O39 O40 CONECT O39 1 S38 CONECT O40 1 S38 CONECT O41 1 C29 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H111 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H441 1 O44 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H251 1 C25 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H371 1 N37 END HET PR1 49 HETSYN PR1 RPR131247 HETNAM PR1 4-HYDROXY-3-[2-OXO-3-(THIENO[3,2-B]PYRIDINE-2-SULFONYLA HETNAM 2 PR1 MINO)-PYRROLIDIN-1-YLMETHYL]-BENZAMIDINE FORMUL PR1 C19 H19 N5 O4 S2 RESIDUE PR2 46 CONECT C16 3 C17 C21 S27 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 N20 H191 CONECT N20 2 C19 C21 CONECT C21 3 C16 N20 C25 CONECT C25 3 C21 C26 H251 CONECT C26 3 C25 S27 S38 CONECT S27 2 C16 C26 CONECT N28 3 C29 C32 C1 CONECT C29 3 N28 C30 O41 CONECT C30 4 C29 C31 N37 H301 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 N28 C31 H321 H322 CONECT N37 3 C30 S38 H371 CONECT S38 4 C26 N37 O39 O40 CONECT O39 1 S38 CONECT O40 1 S38 CONECT O41 1 C29 CONECT C1 4 N28 C28 H11 H12 CONECT C5 3 C2 C6 N29 CONECT C2 3 C5 C3 C27 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 N5 H41 CONECT N5 2 C4 C6 CONECT C6 3 C5 N5 H61 CONECT C27 3 C2 C28 H271 CONECT C28 3 C1 C27 N29 CONECT N29 3 C5 C28 H29 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H251 1 C25 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H371 1 N37 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H271 1 C27 CONECT H29 1 N29 END HET PR2 46 HETSYN PR2 RPR208707 HETNAM PR2 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRR HETNAM 2 PR2 OLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE FORMUL PR2 C19 H17 N5 O3 S2 RESIDUE PR3 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O HC CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD CZ HE2 HE3 CONECT CZ 4 CE CH HZ2 HZ3 CONECT CH 4 CZ HH1 HH2 HH3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET PR3 23 HETNAM PR3 S,S-PROPYLTHIOCYSTEINE FORMUL PR3 C6 H13 N1 O1 S2 RESIDUE PR4 27 CONECT C 3 O CA O5 CONECT N 3 CA CD CAB CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD HG HGA CONECT CAB 4 N CAC HAB HABA CONECT CAC 4 CAB CAD OAG HAC CONECT CAD 3 CAC OAE OAF CONECT OAE 2 CAD HOAE CONECT OAF 1 CAD CONECT OAG 2 CAC HOAG CONECT O5 2 C H13 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HOAE 1 OAE CONECT HOAG 1 OAG CONECT H13 1 O5 END HET PR4 27 HETNAM PR4 1-[(2R)-2-carboxy-2-hydroxyethyl]-L-proline FORMUL PR4 C8 H13 N1 O5 RESIDUE PR5 35 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C4 C2 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H8 1 C8 CONECT H6 1 C6 CONECT H3 1 C2 CONECT HOP3 1 OP3 END HET PR5 35 HETNAM PR5 PURINE RIBOSIDE-5'-MONOPHOSPHATE FORMUL PR5 C10 H13 N4 O7 P1 RESIDUE PR6 10 CONECT CL 1 CAH CONECT CAH 3 CL OAI CAJ CONECT OAI 1 CAH CONECT CAJ 4 CAH CAK HAJ HAJA CONECT CAK 3 CAJ OAL OAM CONECT OAL 1 CAK CONECT OAM 2 CAK HOAM CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HOAM 1 OAM END HET PR6 10 HETNAM PR6 3-chloro-3-oxopropanoic acid FORMUL PR6 C3 H3 Cl1 O3 RESIDUE PR7 27 CONECT C 3 O CA O5 CONECT N 3 CA CD CAB CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD HG HGA CONECT CAB 4 N CAC HAB HABA CONECT CAC 4 CAB CAD OAG HAC CONECT CAD 3 CAC OAE OAF CONECT OAE 1 CAD CONECT OAF 2 CAD HOAF CONECT OAG 2 CAC HOAG CONECT O5 2 C H13 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT H13 1 O5 END HET PR7 27 HETNAM PR7 1-[(2S)-2-carboxy-2-hydroxyethyl]-L-proline FORMUL PR7 C8 H13 N1 O5 RESIDUE PR8 51 CONECT C 3 O CA O10 CONECT N 3 CA CD HN CONECT O 1 C CONECT P 4 O10 O1P O2P O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD HG HGA CONECT C1' 4 N9 C2' O4' H1' CONECT O10 2 C P CONECT O1P 2 P HO1P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2P 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT HN 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT H1' 1 C1' CONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET PR8 51 HETSYN PR8 prolyl-adenylate HETNAM PR8 5'-O-[(R)-hydroxy{[(2S)-pyrrolidin-2-ylcarbonyl]oxy}pho HETNAM 2 PR8 sphoryl]adenosine FORMUL PR8 C15 H21 N6 O8 P1 RESIDUE PR9 18 CONECT O 1 C CONECT C 3 O CA NXT CONECT CA 4 C N CB HA CONECT NXT 3 C HXT1 HXT2 CONECT N 3 CA CD H CONECT CD 4 N CG HD1C HD2C CONECT CG 4 CD CB HG1C HG2C CONECT CB 4 CA CG HB1C HB2C CONECT H 1 N CONECT HA 1 CA CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HXT1 1 NXT CONECT HXT2 1 NXT END HET PR9 18 HETNAM PR9 D-PROLINAMIDE FORMUL PR9 C5 H10 N2 O1 RESIDUE PRA 24 CONECT C1 4 C2 N H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N 4 C1 HN1 HN2 HN3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET PRA 24 HETNAM PRA 3-PHENYLPROPYLAMINE FORMUL PRA C9 H14 N1 1+ RESIDUE PRB 59 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 O4 C5 C10 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 C20 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 O9 C10 C11 CONECT O9 2 C9 HO9 CONECT C10 4 C1 C4 C9 H10 CONECT C11 4 C9 C12 C18 H11 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 C15 OA1 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C13 C14 C16 C17 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C11 H181 H182 H183 CONECT C19 4 C2 H191 H192 H193 CONECT C20 4 C6 O20 H201 H202 CONECT O20 2 C20 HO20 CONECT OA1 2 C13 CA1 CONECT CA1 3 OA1 OA2 CA2 CONECT OA2 1 CA1 CONECT CA2 4 CA1 HA21 HA22 HA23 CONECT H1 1 C1 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO20 1 O20 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA23 1 CA2 END HET PRB 59 HETNAM PRB 13-ACETYLPHORBOL FORMUL PRB C22 H30 O7 RESIDUE PRC 47 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 HC4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C5 N8 C12 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 N13 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 H11C CONECT C12 3 C7 C11 H12C CONECT N13 3 C9 C14 H13N CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H15C CONECT C16 3 C15 C17 N21 CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C14 C18 C20 CONECT C20 4 C19 H201 H202 H203 CONECT N21 3 C16 C22 H21N CONECT C22 3 N21 C23 O29 CONECT C23 3 C22 C25 C29 CONECT C25 3 C23 C26 H25C CONECT C26 3 C25 C27 H26C CONECT C27 3 C26 N28 H27C CONECT N28 2 C27 C29 CONECT C29 3 C23 N28 H29C CONECT O29 1 C22 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT H11C 1 C11 CONECT H12C 1 C12 CONECT H13N 1 N13 CONECT H15C 1 C15 CONECT H17C 1 C17 CONECT H18C 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21N 1 N21 CONECT H25C 1 C25 CONECT H26C 1 C26 CONECT H27C 1 C27 CONECT H29C 1 C29 END HET PRC 47 HETNAM PRC N-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHE HETNAM 2 PRC NYL]-3-PYRIDINECARBOXAMIDE FORMUL PRC C22 H18 N6 O1 RESIDUE PRD 45 CONECT C4A 3 C8A C5B C4B CONECT C8A 3 C4A N1' N8' CONECT N1' 2 C8A C2B CONECT N8' 2 C8A C7B CONECT C7B 3 N8' C6B H7' CONECT C6B 3 C7B N6' C5B CONECT N6' 3 C6B C61 C7' CONECT C61 4 N6' HC61 HC62 HC63 CONECT C5B 3 C4A C6B H5' CONECT C4B 3 C4A N4' N3' CONECT N4' 3 C4B HN41 HN42 CONECT N3' 2 C4B C2B CONECT C2B 3 N1' N3' N2' CONECT N2' 3 C2B HN21 HN22 CONECT C7' 4 N6' C1' HC71 HC72 CONECT C1' 3 C7' C2' C6' CONECT C2' 3 C1' C3' O2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' HC6' CONECT O2' 2 C2' C21 CONECT C21 4 O2' HC21 HC22 HC23 CONECT O5' 2 C5' C51 CONECT C51 4 O5' HC51 HC52 HC53 CONECT H7' 1 C7B CONECT HC61 1 C61 CONECT HC62 1 C61 CONECT HC63 1 C61 CONECT H5' 1 C5B CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT HN21 1 N2' CONECT HN22 1 N2' CONECT HC71 1 C7' CONECT HC72 1 C7' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC6' 1 C6' CONECT HC21 1 C21 CONECT HC22 1 C21 CONECT HC23 1 C21 CONECT HC51 1 C51 CONECT HC52 1 C51 CONECT HC53 1 C51 END HET PRD 45 HETNAM PRD N6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D]PYRIMI HETNAM 2 PRD DINE-2,4,6-TRIAMINE FORMUL PRD C17 H20 N6 O2 RESIDUE PRE 26 CONECT C1 4 C2 C6 C7 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO72 CONECT C8 4 C1 C1' H81 H82 CONECT C1' 3 C8 O1' C2' CONECT O1' 1 C1' CONECT C2' 3 C1' O'L O'M CONECT O'L 1 C2' CONECT O'M 2 C2' HO2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO72 1 O72 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO2' 1 O'M END HET PRE 26 HETNAM PRE PREPHENIC ACID FORMUL PRE C10 H10 O6 RESIDUE PRF 22 CONECT N1 3 C2 C6 H91 CONECT C2 3 N1 N3 N2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT C7 3 C5 C10 C8 CONECT C10 4 C7 N11 H101 H102 CONECT N11 3 C10 H111 H112 CONECT C8 3 C7 N9 H81 CONECT N9 3 C4 C8 HN91 CONECT N2 3 C2 HN21 HN22 CONECT H91 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H81 1 C8 CONECT HN91 1 N9 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET PRF 22 HETNAM PRF 7-DEAZA-7-AMINOMETHYL-GUANINE FORMUL PRF C7 H9 N5 O1 RESIDUE PRH 34 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 4 N1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET PRH 34 HETNAM PRH 6-HYDROXY-1,6-DIHYDRO PURINE NUCLEOSIDE FORMUL PRH C10 H15 N4 O5 1+ RESIDUE PRI 16 CONECT CB 4 CG CA HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT C 3 OT1 CA HO'T CONECT OT1 1 C CONECT N 3 CD CA HN CONECT CD 4 CG N HCD1 HCD2 CONECT CA 4 CB C N HCA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HO'T 1 C CONECT HN 1 N CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCA 1 CA END HET PRI 16 HETSYN PRI PROLINOL HETNAM PRI PYRROLIDINE-2-CARBALDEHYDE FORMUL PRI C5 H9 N1 O1 RESIDUE PRJ 28 CONECT O 1 C CONECT N 3 CA CD H CONECT C 3 O CA OXT CONECT CA 4 N C CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB C11 CD HG2 CONECT C11 4 CG C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 O2 H13 CONECT C14 4 C13 CD H14 H14A CONECT CD 4 N CG C14 HD2 CONECT O2 2 C13 HO2 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HD2 1 CD CONECT HO2 1 O2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET PRJ 28 HETNAM PRJ (2S,3aS,6R,7aS)-6-hydroxyoctahydro-1H-indole-2-carboxyl HETNAM 2 PRJ ic acid FORMUL PRJ C9 H15 N1 O3 RESIDUE PRK 32 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CD 4 CE CG HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT CG 4 CB CD HG2 HG3 CONECT NZ 3 CE CAL HZ CONECT CAA 4 CAF HAA HAAA HAAB CONECT OAD 1 CAL CONECT CAF 4 CAA CAL HAF HAFA CONECT CAL 3 NZ OAD CAF CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HG2 1 CG CONECT HG3 1 CG CONECT HZ 1 NZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HXT 1 OXT END HET PRK 32 HETSYN PRK N(6)-Propionyllysine HETNAM PRK N~6~-propanoyl-L-lysine FORMUL PRK C9 H18 N2 O3 RESIDUE PRL 27 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N15 CONECT C4 3 C3 C11 H4 CONECT C5 3 C6 C14 H5 CONECT C6 3 C5 C7 N16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C9 3 C12 C13 H9 CONECT N10 2 C11 C14 CONECT C11 3 C4 N10 C13 CONECT C12 3 C8 C9 C14 CONECT C13 3 C1 C9 C11 CONECT C14 3 C5 N10 C12 CONECT N15 3 C3 HNF1 HNF2 CONECT N16 3 C6 HNG1 HNG2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HNF1 1 N15 CONECT HNF2 1 N15 CONECT HNG1 1 N16 CONECT HNG2 1 N16 END HET PRL 27 HETNAM PRL PROFLAVIN FORMUL PRL C13 H11 N3 RESIDUE PRM 65 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 C25 CONECT C18 3 C17 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N36 CONECT C21 3 C16 C20 H21 CONECT C22 3 C18 N23 C30 CONECT N23 3 C22 C24 C41 CONECT C24 3 N23 C25 C26 CONECT C25 3 C17 C24 C29 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 N37 CONECT C28 3 C27 C29 H28 CONECT C29 3 C25 C28 H29 CONECT C30 3 C22 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT N36 3 C20 H361 H362 CONECT N37 3 C27 H371 H372 CONECT C41 4 N23 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 N44 H431 H432 CONECT N44 4 C43 C44 C46 C47 CONECT C44 4 N44 C45 H441 H442 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 N44 H461 H462 H463 CONECT C47 4 N44 C48 H471 H472 CONECT C48 4 C47 H481 H482 H483 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H371 1 N37 CONECT H372 1 N37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 END HET PRM 65 HETSYN PRM PROPIDIUM HETNAM PRM 3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6-PHENYLP HETNAM 2 PRM HENANTHRIDINIUM FORMUL PRM C27 H34 N4 2+ RESIDUE PRN 34 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 H6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET PRN 34 HETNAM PRN PURINE 2'-DEOXYRIBO-5'-MONOPHOSPHATE FORMUL PRN C10 H13 N4 O6 P1 RESIDUE PRO 17 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET PRO 17 HETNAM PRO PROLINE FORMUL PRO C5 H9 N1 O2 RESIDUE PRP 35 CONECT C1 4 C2 O1 O4 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 PA CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C1 C4 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET PRP 35 HETNAM PRP ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID FORMUL PRP C5 H13 O14 P3 RESIDUE PRQ 25 CONECT OAB 1 CAE CONECT CAE 3 OAB CAJ OXT CONECT CAJ 4 CAE CAM HAJ1 HAJ2 CONECT CAM 4 CAJ NAA CAK HAM CONECT NAA 3 CAM HAA1 HAA2 CONECT CAK 3 CAM CAH CAL CONECT CAH 3 CAK CAF HAH CONECT CAF 3 CAH CAG HAF CONECT CAG 3 CAF CAI HAG CONECT CAI 3 CAG CAL HAI CONECT CAL 3 CAK CAI NAN CONECT NAN 3 CAL OAD OAC CONECT OAD 1 NAN CONECT OAC 1 NAN CONECT OXT 2 CAE HOT CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HOT 1 OXT CONECT HAM 1 CAM CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI END HET PRQ 25 HETNAM PRQ (3S)-3-amino-3-(2-nitrophenyl)propanoic acid FORMUL PRQ C9 H10 N2 O4 RESIDUE PRR 26 CONECT N 3 CA H H2 CONECT CA 4 N C C5 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N1 3 C2 C9 C10 CONECT C2 3 N1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C8 H4 CONECT C5 4 CA C8 H51 H52 CONECT C8 3 C4 C5 C9 CONECT C9 3 N1 C8 H9 CONECT C10 4 N1 H101 H102 H103 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HXT 1 OXT END HET PRR 26 HETNAM PRR 3-(METHYL-PYRIDINIUM)ALANINE FORMUL PRR C9 H13 N2 O2 1+ RESIDUE PRS 15 CONECT N 3 CD CA H CONECT CD 4 N SG HD3 HD2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CD CB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HD3 1 CD CONECT HD2 1 CD CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET PRS 15 HETNAM PRS THIOPROLINE FORMUL PRS C4 H7 N1 O2 S1 RESIDUE PRT 63 CONECT O1G 1 PG CONECT PG 4 O1G O2G O3G O3B CONECT O2G 1 PG CONECT O3G 1 PG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H4 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H5 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 HN6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 3 C6 C2 C11 CONECT C11 4 N1 C12 O14 H11 CONECT C12 4 C11 O12 C13 H1 CONECT O12 2 C12 H12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 H2 CONECT O14 2 C11 C14 CONECT C14 4 C13 O14 C15 H14 CONECT C15 4 C14 O15 H151 H152 CONECT O15 2 C15 P CONECT P 4 O15 O3P O1P O2P CONECT O3P 1 P CONECT O1P 1 P CONECT O2P 1 P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H4 1 O3' CONECT H2' 1 C2' CONECT H5 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H3 1 C2 CONECT H11 1 C11 CONECT H1 1 C12 CONECT H12 1 O12 CONECT H13 1 C13 CONECT H2 1 O13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET PRT 63 HETNAM PRT PHOSPHORIBOSYL ATP FORMUL PRT C15 H19 N5 O20 P4 6- RESIDUE PRV 22 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 3 O1 O2 CD2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT CA 4 C N CG HA CONECT CG 3 CA CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 N1 CG CE2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HOXT 1 OXT END HET PRV 22 HETSYN PRV 2-(NITRO)PHENYLGLYCINE HETNAM PRV (2R)-amino(2-nitrophenyl)ethanoic acid FORMUL PRV C8 H8 N2 O4 RESIDUE PRW 18 CONECT O7 1 C5 CONECT C5 3 O7 C4 OXT CONECT C4 4 C5 O6 C3 H4 CONECT O6 2 C4 H6 CONECT C3 4 C4 O8 C2 H3 CONECT O8 2 C3 H8 CONECT C2 4 C3 N1 H21C H22C CONECT N1 3 C2 H11N H12N CONECT OXT 2 C5 HXT CONECT H4 1 C4 CONECT HXT 1 OXT CONECT H6 1 O6 CONECT H3 1 C3 CONECT H8 1 O8 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11N 1 N1 CONECT H12N 1 N1 END HET PRW 18 HETNAM PRW (2R,3R)-4-AMINO-2,3-DIHYDROXYBUTANOIC ACID FORMUL PRW C4 H9 N1 O4 RESIDUE PRX 46 CONECT O2' 2 C2' H2' CONECT C2' 4 O2' C1' C3' H1 CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P C1P CONECT C1P 4 O3P C2P H1P1 H1P2 CONECT C2P 4 C1P C3P H2P1 H2P2 CONECT C3P 4 C2P H3P1 H3P2 H3P3 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' H2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT H2' 1 O2' CONECT H1 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2P 1 O2P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H3P1 1 C3P CONECT H3P2 1 C3P CONECT H3P3 1 C3P CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H8 1 C8 CONECT H3 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET PRX 46 HETSYN PRX ADENOSINE-5'-PROPYLPHOSPHATE HETNAM PRX ADENOSINE-5'-MONOPHOSPHATE-PROPYL ESTER FORMUL PRX C13 H20 N5 O7 P1 RESIDUE PRY 23 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 C7 HC3 CONECT C4 4 C1 C9 HC41 HC42 CONECT C5 3 C2 C8 HC5 CONECT N6 3 C2 HN61 HN62 CONECT C7 3 C3 C8 HC7 CONECT C8 3 C5 C7 HC8 CONECT C9 4 C4 C10 HC91 HC92 CONECT C10 4 C9 H101 H102 H103 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET PRY 23 HETNAM PRY 2-PROPYL-ANILINE FORMUL PRY C9 H13 N1 RESIDUE PRZ 26 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C21 CONECT C3 3 C2 N4 O31 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C21 4 C2 C22 H212 H211 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 H233 H232 H231 CONECT C24 4 C22 H243 H242 H241 CONECT O31 2 C3 C31 CONECT C31 4 O31 H313 H312 H311 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H22 1 C22 CONECT H233 1 C23 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H313 1 C31 CONECT H312 1 C31 CONECT H311 1 C31 END HET PRZ 26 HETNAM PRZ 2-ISOBUTYL-3-METHOXYPYRAZINE FORMUL PRZ C9 H14 N2 O1 RESIDUE PS0 27 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 4 CA OS CM HC CONECT OS 2 C HOS CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C HM1 HM2 HM3 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HOS 1 OS CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET PS0 27 HETNAM PS0 3(S)-AMINO-4-PHENYL-BUTAN-2(S)-OL FORMUL PS0 C10 H15 N1 O1 RESIDUE PS1 87 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O6 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 C3 N1 H3 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 H4 CONECT N1 3 C2 H5 H6 CONECT O6 2 P1 C4 CONECT C4 4 O6 C5 H7 H8 CONECT C5 4 C4 C6 O9 H9 CONECT C6 4 C5 O7 H10 H11 CONECT O7 2 C6 C7 CONECT C7 3 O7 O8 C8 CONECT O8 1 C7 CONECT C8 4 C7 C9 H12 H13 CONECT C9 4 C8 C10 H14 H15 CONECT C10 4 C9 C11 H16 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C12 4 C11 C13 H20 H21 CONECT C13 4 C12 C14 H22 H23 CONECT C14 4 C13 C15 H24 H25 CONECT C15 4 C14 C16 H26 H27 CONECT C16 4 C15 H28 H29 H30 CONECT O9 2 C5 C17 CONECT C17 3 O9 O10 C18 CONECT O10 1 C17 CONECT C18 4 C17 C19 H31 H32 CONECT C19 4 C18 C20 H33 H34 CONECT C20 4 C19 C21 H35 H36 CONECT C21 4 C20 C22 H37 H38 CONECT C22 4 C21 C23 H39 H40 CONECT C23 4 C22 C24 H41 H42 CONECT C24 4 C23 C25 H43 H44 CONECT C25 4 C24 C26 H45 H46 CONECT C26 4 C25 H47 H48 H49 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 O5 CONECT H5 1 N1 CONECT H6 1 N1 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C18 CONECT H32 1 C18 CONECT H33 1 C19 CONECT H34 1 C19 CONECT H35 1 C20 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C21 CONECT H39 1 C22 CONECT H40 1 C22 CONECT H41 1 C23 CONECT H42 1 C23 CONECT H43 1 C24 CONECT H44 1 C24 CONECT H45 1 C25 CONECT H46 1 C25 CONECT H47 1 C26 CONECT H48 1 C26 CONECT H49 1 C26 END HET PS1 87 HETNAM PS1 1,2-DIDECANOYL-SN-GLYCERO-3-[PHOSPHO-L-SERINE] FORMUL PS1 C26 H49 N1 O10 P1 1- RESIDUE PS2 130 CONECT C48 4 C47 H481 H482 H483 CONECT C47 4 C48 C46 H471 H472 CONECT C46 4 C47 C45 H461 H462 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 BR2 C39 H40 CONECT BR2 1 C40 CONECT C39 4 C40 BR1 C38 H39 CONECT BR1 1 C39 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O31 O2 CONECT O31 1 C31 CONECT O2 2 C31 C2 CONECT C2 4 O2 C1 C3 H2 CONECT C1 4 C2 O3P H11 H12 CONECT O3P 2 C1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O4P 2 P C4 CONECT C4 4 O4P C5 H41 H42 CONECT C5 4 C4 C6 N5 H5 CONECT C6 3 C5 O7 O6 CONECT O7 1 C6 CONECT O6 2 C6 HO6 CONECT N5 3 C5 HN51 HN52 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO2P 1 O2P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET PS2 130 HETSYN PS2 DIBROMINATED PHOSPHATIDYLSERINE; 1-PALMITOYL-2-STEAROYL HETSYN 2 PS2 (9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-L-SERINE](SODIUM S HETSYN 3 PS2 ALT) HETNAM PS2 O-[{[(2R)-2-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-3- HETNAM 2 PS2 (PALMITOYLOXY)PROPYL]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE FORMUL PS2 C40 H76 Br2 N1 O10 P1 RESIDUE PS4 60 CONECT C1 4 S4 H1 H1A H1B CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C13 C10 CONECT C11 3 C12 C9 H11 CONECT C12 3 C11 C10 H12 CONECT C15 4 C16 C14 H15 H15A CONECT C16 3 C15 N17 O5 CONECT C18 4 C19 C24 N17 H18 CONECT C19 4 C18 N20 H19 H19A CONECT C23 4 C24 C22 H23 H23A CONECT C24 4 C18 C23 H24 H24A CONECT C27 3 C29 C26 H27 CONECT C30 3 C31 C28 H30 CONECT C31 3 C30 C29 S4 CONECT O32 1 C25 CONECT C25 3 O32 C28 N20 CONECT C28 3 C30 C25 C26 CONECT C29 3 C27 C31 H29 CONECT C26 3 C27 C28 H26 CONECT S4 4 C1 C31 O2 O3 CONECT O2 1 S4 CONECT O3 1 S4 CONECT N20 3 C19 C25 HN20 CONECT C22 4 C23 N17 H22 H22A CONECT N17 3 C16 C18 C22 CONECT O5 1 C16 CONECT C14 4 C15 N21 C13 H14 CONECT N21 3 C14 HN21 HN2A CONECT C13 4 C8 C14 H13 H13A CONECT C10 3 C8 C12 H10 CONECT C9 3 C7 C11 CL6 CONECT CL6 1 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H26 1 C26 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H14 1 C14 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H10 1 C10 END HET PS4 60 HETNAM PS4 N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyr HETNAM 2 PS4 rolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide FORMUL PS4 C23 H28 Cl1 N3 O4 S1 RESIDUE PS5 5 CONECT S1 1 S2 CONECT S2 2 S1 S3 CONECT S3 2 S2 S4 CONECT S4 2 S3 S5 CONECT S5 1 S4 END HET PS5 5 HETNAM PS5 PENTASULFIDE-SULFUR FORMUL PS5 S5 2- RESIDUE PS6 88 CONECT O2 2 P C2 CONECT O1 2 P CB CONECT P 4 O2 O1 O4 O3 CONECT O4 1 P CONECT O3 2 P HO3 CONECT C2 4 O2 C3 H2 H2A CONECT C3 4 C2 O11 C4 H3 CONECT O11 2 C3 C1 CONECT O12 1 C1 CONECT C1 3 O11 O12 C13 CONECT C4 4 C3 O52 H4 H4A CONECT C5 3 O51 O52 C6 CONECT O51 1 C5 CONECT O52 2 C4 C5 CONECT C13 4 C1 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 O1 CA HB HBA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 H17 H17A H17B CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C18 H10 H10A CONECT C18 4 C10 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HO 1 O CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET PS6 88 HETNAM PS6 O-[(S)-{[(2S)-2-(hexanoyloxy)-3-(tetradecanoyloxy)propy HETNAM 2 PS6 l]oxy}(hydroxy)phosphoryl]-D-serine FORMUL PS6 C26 H50 N1 O10 P1 RESIDUE PS7 91 CONECT CAA 4 CBD HAA HAAA HAAB CONECT CAB 4 CBD HAB HABA HABB CONECT CAC 4 CBE HAC HACA HACB CONECT CAD 4 CBE HAD HADA HADB CONECT CAE 4 CBF HAE HAEA HAEB CONECT CAF 4 CBG HAF HAFA HAFB CONECT CAG 4 CBH HAG HAGA HAGB CONECT CAH 4 CBK HAH HAHA HAHB CONECT OAI 2 PBL HOAI CONECT OAJ 1 PBM CONECT OAK 1 PBL CONECT OAL 2 PBL HOAL CONECT OAM 2 PBM HOAM CONECT CAN 3 CAS CBD HAN CONECT CAO 3 CAT CBE HAO CONECT CAP 3 CAU CBF HAP CONECT CAQ 3 CAV CBG HAQ CONECT CAR 3 CBH CBI HAR CONECT CAS 4 CAN CAW HAS HASA CONECT CAT 4 CAO CAX HAT HATA CONECT CAU 4 CAP CAY HAU HAUA CONECT CAV 4 CAQ CBA HAV HAVA CONECT CAW 4 CAS CBF HAW HAWA CONECT CAX 4 CAT CBG HAX HAXA CONECT CAY 4 CAU CBH HAY HAYA CONECT CAZ 4 OBB CBJ HAZ HAZA CONECT CBA 4 CAV CBK HBA HBAA CONECT OBB 2 CAZ PBM CONECT OBC 2 PBL PBM CONECT CBD 3 CAA CAB CAN CONECT CBE 3 CAC CAD CAO CONECT CBF 3 CAE CAP CAW CONECT CBG 3 CAF CAQ CAX CONECT CBH 3 CAG CAR CAY CONECT CBI 4 CAR CBJ CBK HBI CONECT CBJ 4 CAZ CBI CBK HBJ CONECT CBK 4 CAH CBA CBI CBJ CONECT PBL 4 OAI OAK OAL OBC CONECT PBM 4 OAJ OAM OBB OBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HOAI 1 OAI CONECT HOAL 1 OAL CONECT HOAM 1 OAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBI 1 CBI CONECT HBJ 1 CBJ END HET PS7 91 HETNAM PS7 {(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-m HETNAM 2 PS7 ethyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trien-1-y HETNAM 3 PS7 l]cyclopropyl}methyl trihydrogen diphosphate FORMUL PS7 C30 H52 O7 P2 RESIDUE PS8 56 CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAB 4 CAV HAB1 HAB2 HAB3 CONECT CAC 4 NBE HAC1 HAC2 HAC3 CONECT OAD 1 SBF CONECT OAE 1 SBF CONECT CL1 1 CAW CONECT CL2 1 CAX CONECT CAH 3 CAI NAQ HAH CONECT CAI 3 CAH CAY C11 CONECT CAJ 3 CAW C11 HAJ CONECT CAK 3 CAX C11 HAK CONECT CAL 3 CAY CBA HAL CONECT CAM 4 CAO NAS HAM1 HAM2 CONECT CAN 4 CAP NAS HAN1 HAN2 CONECT CAO 4 CAM NBD HAO1 HAO2 CONECT CAP 4 CAN NBD HAP1 HAP2 CONECT NAQ 2 CAH CBA CONECT NAR 2 CAU NBE CONECT NAS 3 CAM CAN HAS CONECT NAT 3 CBB SBF HAT CONECT CAU 3 CAA NAR CBB CONECT CAV 3 CAB CBB NBE CONECT CAW 3 CL1 CAJ CBC CONECT CAX 3 CL2 CAK CBC CONECT CAY 3 CAI CAL HAY CONECT CBA 3 CAL NAQ NBD CONECT CBB 3 NAT CAU CAV CONECT CBC 3 CAW CAX SBF CONECT NBD 3 CAO CAP CBA CONECT NBE 3 CAC NAR CAV CONECT C11 3 CAI CAJ CAK CONECT SBF 4 OAD OAE NAT CBC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAH 1 CAH CONECT HAY 1 CAY CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAS 1 NAS CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAT 1 NAT END HET PS8 56 HETNAM PS8 2,6-DICHLORO-4-(6-PIPERAZIN-1-YLPYRIDIN-3-YL)-N-(1,3,5- HETNAM 2 PS8 TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE FORMUL PS8 C21 H24 Cl2 N6 O2 S1 RESIDUE PS9 8 CONECT S2 2 S3 S9 CONECT S3 2 S2 S4 CONECT S4 2 S3 S5 CONECT S5 2 S4 S6 CONECT S6 2 S5 S7 CONECT S7 2 S6 S8 CONECT S8 2 S7 S9 CONECT S9 2 S2 S8 END HET PS9 8 HETNAM PS9 octathiocane FORMUL PS9 S8 RESIDUE PSA 30 CONECT N 3 CA H H2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CH 4 CA OH CM HC CONECT OH 2 CH HH CONECT CM 4 CH C HM1 HM2 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HC 1 CH CONECT HH 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HXT 1 OXT END HET PSA 30 HETNAM PSA 3-HYDROXY-4-AMINO-5-PHENYLPENTANOIC ACID FORMUL PSA C11 H15 N1 O3 RESIDUE PSB 57 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 O5 C6 CONECT O5 2 C4 HO5 CONECT C6 3 C4 N7 C10 CONECT N7 2 C6 N8 CONECT N8 3 N7 N9 C12 CONECT N9 2 N8 C10 CONECT C10 3 C6 N9 N11 CONECT N11 2 C2 C10 CONECT C12 3 N8 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 3 C16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 S28 CONECT S28 2 C27 C29 CONECT C29 3 S28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 C35 CONECT C35 4 C34 O36 H351 H352 CONECT O36 2 C35 H36 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO5 1 O5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 O36 END HET PSB 57 HETNAM PSB 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2- HETNAM 2 PSB YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZ HETNAM 3 PSB AMIDE FORMUL PSB C25 H21 N7 O3 S1 RESIDUE PSC 133 CONECT P 4 O11 O12 O13 O14 CONECT N 4 C05 C06 C07 C08 CONECT C01 4 C02 O03 H011 H012 CONECT C02 4 C01 C03 O01 H02 CONECT C03 4 C02 O11 H031 H032 CONECT C04 4 C05 O12 H041 H042 CONECT C05 4 N C04 H051 H052 CONECT C06 4 N H061 H062 H063 CONECT C07 4 N H071 H072 H073 CONECT C08 4 N H081 H082 H083 CONECT O01 2 C02 C1 CONECT O02 1 C1 CONECT O03 2 C01 C19 CONECT O04 1 C19 CONECT O11 2 P C03 CONECT O12 2 P C04 CONECT O13 2 P H13 CONECT O14 1 P CONECT C1 3 O01 O02 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H1 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 O03 O04 C20 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H073 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 CONECT H13 1 O13 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H1 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET PSC 133 HETSYN PSC PHOSPHATIDYLCHOLINE, 2-LINOLEOYL-1-PALMITOYL-SN-GYCEROL HETSYN 2 PSC -3-PHOSPHOCHOLINE HETNAM PSC (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMIT HETNAM 2 PSC OYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIE HETNAM 3 PSC N-1-AMINIUM 4-OXIDE FORMUL PSC C42 H81 N1 O8 P1 1+ RESIDUE PSD 52 CONECT CB 4 CG CA HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT C 3 O CA N10 CONECT O 1 C CONECT N 3 CD CA HN CONECT CD 4 CG N HCD1 HCD2 CONECT CA 4 CB C N HCA CONECT N10 3 C P HN01 CONECT P 4 N10 O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' HC'4 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' HC'1 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 HC8 CONECT C2' 4 C1' O2' C3' HC'2 CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' HC'3 CONECT O3' 2 C3' HO'3 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HN 1 N CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCA 1 CA CONECT HN01 1 N10 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HC'4 1 C4' CONECT HC'1 1 C1' CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC8 1 C8 CONECT HC'2 1 C2' CONECT HO'2 1 O2' CONECT HC'3 1 C3' CONECT HO'3 1 O3' END HET PSD 52 HETNAM PSD 5'-O-[N-(PROLYL)-SULFAMOYL]ADENOSINE FORMUL PSD C15 H22 N7 O7 P1 RESIDUE PSE 20 CONECT N2 3 C2 HN21 HN22 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT C3 4 C2 O1P H31 H32 CONECT O1P 2 C3 P CONECT O2P 1 P CONECT O3P 2 P HO3 CONECT O4P 2 P HO4 CONECT P 4 O1P O2P O3P O4P CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3P CONECT HO4 1 O4P END HET PSE 20 HETNAM PSE O-PHOSPHOETHANOLAMINE FORMUL PSE C3 H10 N1 O5 P1 RESIDUE PSF 64 CONECT O2 2 P C2 CONECT O1 2 P CB CONECT P 4 O2 O1 O4 O3 CONECT O4 1 P CONECT O3 2 P HO3 CONECT C2 4 O2 C3 H21 H22 CONECT C3 4 C2 O11 C4 H31 CONECT O11 2 C3 C1 CONECT O12 1 C1 CONECT C1 3 O11 O12 C13 CONECT C4 4 C3 O52 H41 H42 CONECT C5 3 O51 O52 C6 CONECT O51 1 C5 CONECT O52 2 C4 C5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C13 4 C1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C HA CONECT CB 4 O1 CA HB1 HB2 CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HXT CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HXT 1 OT2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET PSF 64 HETSYN PSF PHOSPHATIDYLSERINE HETNAM PSF 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE FORMUL PSF C18 H34 N1 O10 P1 RESIDUE PSG 36 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N1 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 S1 CONECT N1 3 C9 O11 O12 CONECT O11 1 N1 CONECT O12 1 N1 CONECT S1 2 C12 C1 CONECT C1 4 S1 C2 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H62 H61 CONECT O2 2 C2 H2O1 CONECT O3 2 C3 H3O1 CONECT O4 2 C4 H4O1 CONECT O5 2 C1 C5 CONECT O6 2 C6 H6O1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H2O1 1 O2 CONECT H3O1 1 O3 CONECT H4O1 1 O4 CONECT H6O1 1 O6 END HET PSG 36 HETNAM PSG PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE FORMUL PSG C12 H15 N1 O7 S1 RESIDUE PSH 25 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 ND1 CONECT CD2 3 CG NE2 HD2 CONECT ND1 2 CG CE1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 P CONECT C 3 CA O OXT CONECT O 1 C CONECT P 4 NE2 S O1 O2 CONECT S 2 P HS CONECT O1 2 P HO1 CONECT O2 1 P CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HXT 1 OXT CONECT HS 1 S CONECT HO1 1 O1 END HET PSH 25 HETNAM PSH 1-thiophosphono-L-histidine FORMUL PSH C6 H10 N3 O4 P1 S1 RESIDUE PSI 88 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 HB11 HB21 HB31 CONECT C3 3 O2 CA3 N4 CONECT O2 1 C3 CONECT CA3 4 C3 CM HA3 HA31 CONECT CM 4 CA3 C2 HM2 HM3 CONECT C2 4 CM OS CA2 HC CONECT OS 2 C2 HOS CONECT CA2 4 C2 N2 CB2 HA2 CONECT N2 3 C1 CA2 H3 CONECT CB2 4 CA2 CG HB12 HB22 CONECT CG 3 CB2 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N4 3 C3 CA4 H5 CONECT CA4 4 N4 C4 CB3 HA4 CONECT C4 3 CA4 O3 N5 CONECT O3 1 C4 CONECT CB3 4 CA4 CG1 CG2 HB CONECT CG1 4 CB3 HG11 HG12 HG13 CONECT CG2 4 CB3 HG21 HG22 HG23 CONECT N5 3 C4 CA5 H6 CONECT CA5 4 N5 C5 CB4 HA5 CONECT C5 3 CA5 O4 O5 CONECT O4 1 C5 CONECT CB4 4 CA5 CG11 CG21 HB4 CONECT CG11 4 CB4 HG14 HG15 HG16 CONECT CG21 4 CB4 HG24 HG25 HG26 CONECT C6 4 O5 H22 H31 H7 CONECT O5 2 C5 C6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HA3 1 CA3 CONECT HM2 1 CM CONECT HA2 1 CA2 CONECT H3 1 N2 CONECT HB12 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HC 1 C2 CONECT HOS 1 OS CONECT HM3 1 CM CONECT HA31 1 CA3 CONECT H5 1 N4 CONECT HA4 1 CA4 CONECT HB 1 CB3 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H6 1 N5 CONECT HA5 1 CA5 CONECT HB4 1 CB4 CONECT HG14 1 CG11 CONECT HG15 1 CG11 CONECT HG16 1 CG11 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT H22 1 C6 CONECT H31 1 C6 CONECT H7 1 C6 END HET PSI 88 HETSYN PSI SKF 107457 HETNAM PSI methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydrox HETNAM 2 PSI y-6-phenylhexanoyl}-L-valyl-L-valinate FORMUL PSI C29 H47 N5 O7 RESIDUE PSJ 24 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET PSJ 24 HETNAM PSJ D-psicose FORMUL PSJ C6 H12 O6 RESIDUE PSK 27 CONECT CAA 4 CAJ HAA1 HAA2 HAA3 CONECT CAJ 4 CAA CAQ HAJ1 HAJ2 CONECT CAQ 4 CAJ OAG CAP HAQ CONECT OAG 2 CAQ HOAG CONECT CAP 4 CAQ CAB CAN HAP CONECT CAB 4 CAP HAB1 HAB2 HAB3 CONECT CAN 3 CAP OAE CAL CONECT OAE 1 CAN CONECT CAL 4 CAN P1 HAL1 HAL2 CONECT P1 4 CAL OAH OAF HP1 CONECT OAH 1 P1 CONECT OAF 2 P1 HOAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAQ 1 CAQ CONECT HOAG 1 OAG CONECT HAP 1 CAP CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HP1 1 P1 CONECT HOAF 1 OAF END HET PSK 27 HETNAM PSK [(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID FORMUL PSK C7 H15 O4 P1 RESIDUE PSL 9 CONECT S1 4 O1 O2 O3 O5 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT S2 4 O4 O5 O6 O7 CONECT O4 1 S2 CONECT O5 2 S1 S2 CONECT O6 1 S2 CONECT O7 1 S2 END HET PSL 9 HETNAM PSL PYROSULFATE FORMUL PSL O7 S2 2- RESIDUE PSM 65 CONECT C15 3 O1 C5 N17 CONECT O1 1 C15 CONECT C1 4 O2 C5 C3 H1 CONECT O2 2 C1 HO2 CONECT N4 3 C5 S1 HN4 CONECT C5 4 C15 C1 N4 H5 CONECT C3 4 C1 H31A H32 H33 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 H71 H72 H73 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C28 C19 H18 CONECT C28 3 C18 O30 N31 CONECT O30 1 C28 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 S2 H201 H202 CONECT S2 2 C20 C6 CONECT C6 4 S2 H61 H62 H63 CONECT N31 3 C28 C32 H31 CONECT C32 4 N31 C25 H321 H322 CONECT C25 3 C32 C16 C24 CONECT C16 3 C25 C17 H16 CONECT C17 3 C16 C22 H2 CONECT C22 3 C17 C26 C23 CONECT C26 3 C22 N1 N2 CONECT N1 2 C26 HN1 CONECT N2 3 C26 HN21 HN22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C25 C23 H24 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H16 1 C16 CONECT H2 1 C17 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H23 1 C23 CONECT H24 1 C24 END HET PSM 65 HETSYN PSM N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL HETSYN 2 PSM -PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID HETNAM PSM N-[DIHYDROXY(PROPYL)-LAMBDA~4~-SULFANYL]THREONYL-N~1~-{ HETNAM 2 PSM 4-[AMINO(IMINO)METHYL]BENZYL}METHIONINAMIDE FORMUL PSM C20 H33 N5 O5 S2 RESIDUE PSN 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O25 H7 CONECT O8 2 C5 P9 CONECT P9 4 O8 O10 O11 O32 CONECT O10 2 P9 C12 CONECT O11 1 P9 CONECT C12 4 O10 C13 H121 H122 CONECT C13 3 C12 C16 C20 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C13 C19 H20 CONECT O32 2 P9 H32 CONECT O25 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H32 1 O32 END HET PSN 33 HETSYN PSN PASBN HETNAM PSN BENZYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE FORMUL PSN C14 H13 O5 P1 RESIDUE PSO 33 CONECT O1 2 C2 C9 CONECT C2 3 O1 C3 O11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 C12 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 C4' CONECT C7 3 C6 C8 O6' CONECT C8 3 C7 C9 C16 CONECT C9 3 O1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C4' 3 C6 C5' C13 CONECT C5' 3 C4' O6' C15 CONECT O6' 2 C7 C5' CONECT O11 1 C2 CONECT C12 4 C4 H121 H122 H123 CONECT C13 4 C4' O14 H131 H132 CONECT O14 2 C13 H14 CONECT C15 4 C5' H151 H152 H153 CONECT C16 4 C8 H161 H162 H163 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PSO 33 HETNAM PSO 4'-HYDROXYMETHYL-4,5',8-TRIMETHYLPSORALEN FORMUL PSO C15 H14 O4 RESIDUE PSP 39 CONECT C1 4 N2 C2 H1A H2A CONECT C5A 3 C8 C4 C6 CONECT O10 2 N9 H10A CONECT N9 2 O10 C8 CONECT C8 3 C5A N9 H8 CONECT C4 3 C5A C3 H4A CONECT C3 3 C4 N2 H3A CONECT N2 3 C1 C3 C7 CONECT C7 3 N2 C6 H7A CONECT C6 3 C5A C7 H6A CONECT C2 4 C1 C5 H3 H4 CONECT C5 4 C2 N8 H6 H7 CONECT N8 3 C5 C9 C13 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 N8 C12 H13 CONECT C14 3 C11 N15 H14 CONECT N15 2 C14 O16 CONECT O16 2 N15 H16 CONECT H1A 1 C1 CONECT H2A 1 C1 CONECT H10A 1 O10 CONECT H8 1 C8 CONECT H4A 1 C4 CONECT H3A 1 C3 CONECT H7A 1 C7 CONECT H6A 1 C6 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 O16 END HET PSP 39 HETNAM PSP 1,3-PROPYLENE-BIS-N,N'-SYN-4-PYRIDINIUMALDOXIME FORMUL PSP C15 H18 N4 O2 2+ RESIDUE PSQ 32 CONECT S 4 O O1 O2 N2 CONECT O 2 S HO1 CONECT O1 1 S CONECT O2 1 S CONECT P 4 N O3 N1 N2 CONECT N 3 P HN1 HN2 CONECT O3 1 P CONECT N1 3 P C4 HN11 CONECT C 3 O4 O5 C1 CONECT O4 2 C HO4 CONECT O5 1 C CONECT C1 4 C C2 N3 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 N1 C3 H41 H42 CONECT N2 3 S P HN21 CONECT N3 3 C1 HN31 HN32 CONECT HO1 1 O CONECT HN1 1 N CONECT HN2 1 N CONECT HN11 1 N1 CONECT HO4 1 O4 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN21 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET PSQ 32 HETNAM PSQ NDELTA-(N'-SULPHODIAMINOPHOSPHINYL)-L-ORNITHINE FORMUL PSQ C5 H15 N4 O6 P1 S1 RESIDUE PSR 56 CONECT O23 2 P24 H231 CONECT P24 4 O23 O25 O26 O27 CONECT O25 1 P24 CONECT O26 2 P24 H261 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C29 O33 C34 H321 CONECT O33 2 C32 H331 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H361 CONECT C37 4 N36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H411 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 S1 H431 H432 CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 HC41 HC42 HC43 CONECT H231 1 O23 CONECT H261 1 O26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H331 1 O33 CONECT H361 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H411 1 N41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 END HET PSR 56 HETNAM PSR THIOBUTYRIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOS HETNAM 2 PSR PHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER FORMUL PSR C15 H29 N2 O8 P1 S1 RESIDUE PSS 46 CONECT C 3 O C12 OXT CONECT N 3 C2 C4 C12 CONECT O 1 C CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C3 HN1 CONECT O1 1 C4 CONECT C2 4 N C1 H2 H2A CONECT C3 4 N1 C4 C5 H3 CONECT C4 3 N O1 C3 CONECT C5 4 C3 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 C N C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 H16 H16A H16B CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HXT 1 OXT END HET PSS 46 HETNAM PSS (2S)-2-[(3R)-3-benzyl-2-oxopiperazin-1-yl]hexanoic acid FORMUL PSS C17 H24 N2 O3 RESIDUE PST 36 CONECT P 4 OP1 OP2 SP O5' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT SP 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET PST 36 HETNAM PST THYMIDINE-5'-THIOPHOSPHATE FORMUL PST C10 H15 N2 O7 P1 S1 RESIDUE PSU 34 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 C1' CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 C5 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET PSU 34 HETNAM PSU PSEUDOURIDINE-5'-MONOPHOSPHATE FORMUL PSU C9 H13 N2 O9 P1 RESIDUE PSV 24 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET PSV 24 HETNAM PSV alpha-D-psicofuranose FORMUL PSV C6 H12 O6 RESIDUE PSW 15 CONECT N 3 CA HN1 HN2 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 N C CB HA CONECT CB 4 CA SE HB1C HB2C CONECT SE 2 CB SD CONECT SD 2 SE HD CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD 1 SD END HET PSW 15 HETNAM PSW 3-(SULFANYLSELANYL)-L-ALANINE FORMUL PSW C3 H7 N1 O2 S1 Se1 RESIDUE PSX 30 CONECT CAA 4 C6 HAA1 HAA2 HAA3 CONECT C6 4 CAA C5 H61 H62 CONECT C5 4 C6 OC5 C4 H5 CONECT OC5 2 C5 HOC5 CONECT C4 4 C5 CAB C3 H4 CONECT CAB 4 C4 HAB1 HAB2 HAB3 CONECT C3 4 C4 OC3 C2 H3 CONECT OC3 2 C3 HOC3 CONECT C2 4 C3 P1 H21 H22 CONECT P1 4 C2 O2P O1P O3P CONECT O2P 1 P1 CONECT O1P 2 P1 HO1P CONECT O3P 2 P1 HO3P CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HOC5 1 OC5 CONECT H4 1 C4 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H3 1 C3 CONECT HOC3 1 OC3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1P 1 O1P CONECT HO3P 1 O3P END HET PSX 30 HETNAM PSX [(2S,3R,4S)-2,4-DIHYDROXY-3-METHYLHEXYL]PHOSPHONIC ACID FORMUL PSX C7 H17 O5 P1 RESIDUE PSY 20 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 O1 CONECT O1 2 C6 S CONECT S 4 O1 O2 O3 C7 CONECT O2 1 S CONECT O3 1 S CONECT C7 3 S C8 H7 CONECT C8 3 C7 H8 H8A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET PSY 20 HETNAM PSY phenyl ethenesulfonate FORMUL PSY C8 H8 O3 S1 RESIDUE PSZ 39 CONECT O1T 2 C3A HO1T CONECT C3A 3 O1T O2T C2T CONECT O2T 1 C3A CONECT C2T 3 C3A S C3T CONECT S 2 C2T C5T CONECT C5T 3 S C4T H5T CONECT C4T 3 C5T C3T N4A CONECT C3T 3 C2T C4T H3T CONECT N4A 3 C4T C4A HN4A CONECT C4A 4 N4A C4 H4A1 H4A2 CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 HO3 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O3P O1P O2P CONECT O3P 2 P HO3P CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT HO1T 1 O1T CONECT H5T 1 C5T CONECT H3T 1 C3T CONECT HN4A 1 N4A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO3P 1 O3P CONECT HO1P 1 O1P END HET PSZ 39 HETNAM PSZ 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN HETNAM 2 PSZ -4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID FORMUL PSZ C13 H15 N2 O7 P1 S1 RESIDUE PT 1 END HET PT 1 HETNAM PT PLATINUM (II) ION FORMUL PT Pt1 2+ RESIDUE PT0 35 CONECT N 3 CA HN HNA CONECT O 1 C5 CONECT P 4 CA CP O1P O2P CONECT C5 3 O O6 CP CONECT C6 4 O6 C7 H6 H6A CONECT O6 2 C5 C6 CONECT C7 4 C6 H7 H7A H7B CONECT CA 4 N P CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CP 4 P C5 HP HPA CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT HN 1 N CONECT HNA 1 N CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HP 1 CP CONECT HPA 1 CP CONECT HO2P 1 O2P CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 END HET PT0 35 HETNAM PT0 (R)-[(1R)-1-amino-3-methylbutyl](2-ethoxy-2-oxoethyl)ph HETNAM 2 PT0 osphinic acid FORMUL PT0 C9 H20 N1 O4 P1 RESIDUE PT1 35 CONECT C2 3 C3 O1 N4 CONECT C3 3 C2 C5 N6 CONECT C5 3 C3 N9 N8 CONECT N6 2 C3 C10 CONECT C7 3 N9 N11 N4 CONECT N9 2 C5 C7 CONECT C10 3 N6 C12 C13 CONECT N11 3 C7 H111 H112 CONECT C12 3 C10 N8 H12 CONECT C21 3 O22 C20 O23 CONECT O22 1 C21 CONECT O1 2 C2 HO1 CONECT N4 2 C2 C7 CONECT N8 2 C5 C12 CONECT C13 4 C10 N14 H131 H132 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C16 C17 CONECT C16 3 C15 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C21 C18 C19 CONECT O23 2 C21 H23 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H12 1 C12 CONECT HO1 1 O1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 O23 END HET PT1 35 HETNAM PT1 PTEROIC ACID FORMUL PT1 C14 H12 N6 O3 RESIDUE PT2 33 CONECT PT 4 N1 N10 N15 N18 CONECT N1 3 PT C2 C11 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C6 C12 H5 CONECT C6 3 C5 C13 H6 CONECT C7 3 C8 C13 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 3 PT C9 C14 CONECT C11 3 N1 C12 C14 CONECT C12 3 C4 C5 C11 CONECT C13 3 C6 C7 C14 CONECT C14 3 N10 C11 C13 CONECT N15 3 PT C16 HN15 CONECT C16 4 N15 C17 H116 H216 CONECT C17 4 C16 N18 H117 H217 CONECT N18 3 PT C17 HN18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN15 1 N15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT HN18 1 N18 END HET PT2 33 HETNAM PT2 [ethane-1,2-diaminato(2-)-kappa~2~N,N'](1,10-phenanthro HETNAM 2 PT2 line-kappa~2~N~1~,N~10~)platinum(2+) FORMUL PT2 C14 H14 N4 Pt1 2+ RESIDUE PT3 26 CONECT O1 2 C1 HO1 CONECT O11 1 C1 CONECT C1 3 O1 O11 C2 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O41 N4 CONECT O41 1 C4 CONECT N4 3 C4 C41 H41N CONECT C41 4 N4 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 H431 H432 H433 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT HO3 1 O3 CONECT H41N 1 N4 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET PT3 26 HETNAM PT3 N-PROPYL-TARTRAMIC ACID FORMUL PT3 C7 H13 N1 O5 RESIDUE PT4 1 END HET PT4 1 HETNAM PT4 PLATINUM (IV) ION FORMUL PT4 Pt1 4+ RESIDUE PT5 154 CONECT O12 2 P1 HO12 CONECT P1 4 O12 O13 O11 O1 CONECT O13 2 P1 C7 CONECT O11 1 P1 CONECT O6 2 C6 HO6 CONECT O1 2 P1 C1 CONECT C1 4 O1 C6 C2 H1 CONECT C6 4 O6 C1 C5 H6 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 O41 O42 O43 CONECT O41 2 P4 HO41 CONECT O42 1 P4 CONECT O43 2 P4 HO43 CONECT C5 4 C6 C4 O5 H5 CONECT O5 2 C5 P5 CONECT P5 4 O5 O52 O51 O53 CONECT O52 2 P5 HO52 CONECT O51 1 P5 CONECT O53 2 P5 HO53 CONECT C7 4 O13 C8 H15 H16 CONECT C8 4 C7 C9 O16 H17 CONECT C9 4 C8 O18 H18 H19 CONECT O16 2 C8 C10 CONECT C10 3 O16 O17 C12 CONECT O17 1 C10 CONECT O18 2 C9 C11 CONECT C11 3 O18 O19 C31 CONECT O19 1 C11 CONECT C12 4 C10 C13 H20 H21 CONECT C13 4 C12 C14 H22 H23 CONECT C14 4 C13 C15 H24 H25 CONECT C15 3 C14 C16 H26 CONECT C16 3 C15 C17 H27 CONECT C17 4 C16 C18 H28 H29 CONECT C18 3 C17 C19 H30 CONECT C19 3 C18 C20 H31 CONECT C20 4 C19 C21 H32 H33 CONECT C21 3 C20 C22 H34 CONECT C22 3 C21 C23 H35 CONECT C23 4 C22 C24 H36 H37 CONECT C24 3 C23 C25 H38 CONECT C25 3 C24 C26 H39 CONECT C26 4 C25 C27 H40 H41 CONECT C27 4 C26 C28 H42 H43 CONECT C28 4 C27 C29 H44 H45 CONECT C29 4 C28 C30 H46 H47 CONECT C30 4 C29 H48 H49 H50 CONECT C31 4 C11 C32 H51 H52 CONECT C32 4 C31 C33 H53 H54 CONECT C33 4 C32 C34 H55 H56 CONECT C34 4 C33 C35 H57 H58 CONECT C35 4 C34 C36 H59 H60 CONECT C36 4 C35 C37 H61 H62 CONECT C37 4 C36 C38 H63 H64 CONECT C38 4 C37 C39 H65 H66 CONECT C39 4 C38 C40 H67 H68 CONECT C40 4 C39 C41 H69 H70 CONECT C41 4 C40 C42 H71 H72 CONECT C42 4 C41 C43 H73 H74 CONECT C43 4 C42 C44 H75 H76 CONECT C44 4 C43 C45 H77 H78 CONECT C45 4 C44 C46 H79 H80 CONECT C46 4 C45 C47 H81 H82 CONECT C47 4 C46 H83 H84 H85 CONECT HO12 1 O12 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO41 1 O41 CONECT HO43 1 O43 CONECT H5 1 C5 CONECT HO52 1 O52 CONECT HO53 1 O53 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C17 CONECT H29 1 C17 CONECT H30 1 C18 CONECT H31 1 C19 CONECT H32 1 C20 CONECT H33 1 C20 CONECT H34 1 C21 CONECT H35 1 C22 CONECT H36 1 C23 CONECT H37 1 C23 CONECT H38 1 C24 CONECT H39 1 C25 CONECT H40 1 C26 CONECT H41 1 C26 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C28 CONECT H45 1 C28 CONECT H46 1 C29 CONECT H47 1 C29 CONECT H48 1 C30 CONECT H49 1 C30 CONECT H50 1 C30 CONECT H51 1 C31 CONECT H52 1 C31 CONECT H53 1 C32 CONECT H54 1 C32 CONECT H55 1 C33 CONECT H56 1 C33 CONECT H57 1 C34 CONECT H58 1 C34 CONECT H59 1 C35 CONECT H60 1 C35 CONECT H61 1 C36 CONECT H62 1 C36 CONECT H63 1 C37 CONECT H64 1 C37 CONECT H65 1 C38 CONECT H66 1 C38 CONECT H67 1 C39 CONECT H68 1 C39 CONECT H69 1 C40 CONECT H70 1 C40 CONECT H71 1 C41 CONECT H72 1 C41 CONECT H73 1 C42 CONECT H74 1 C42 CONECT H75 1 C43 CONECT H76 1 C43 CONECT H77 1 C44 CONECT H78 1 C44 CONECT H79 1 C45 CONECT H80 1 C45 CONECT H81 1 C46 CONECT H82 1 C46 CONECT H83 1 C47 CONECT H84 1 C47 CONECT H85 1 C47 END HET PT5 154 HETSYN PT5 Phosphatidylinositol 4,5-bisphosphate; PtdIns(4,5)P2 HETNAM PT5 (1S)-2-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydr HETNAM 2 PT5 oxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy} HETNAM 3 PT5 -1-[(octadecanoyloxy)methyl]ethyl (8E,11E)-icosa-5,8,11 HETNAM 4 PT5 ,14-tetraenoate FORMUL PT5 C47 H85 O19 P3 RESIDUE PT6 44 CONECT O1 1 C18 CONECT C18 3 O1 N1 C17 CONECT N1 3 C18 C7 C8 CONECT C7 4 N1 C6 H71C H72C CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N C1 CONECT N 3 C2 HN1 HN2 CONECT C1 3 C6 C2 C CONECT C 4 C1 HC1 HC2 HC3 CONECT C17 3 C18 C10 H17 CONECT C10 3 C17 C9 O CONECT C9 3 C10 C8 H9 CONECT C8 3 N1 C9 H8 CONECT O 2 C10 C11 CONECT C11 4 O C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 S C14 CONECT S 2 C13 C16 CONECT C16 3 S C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT H17 1 C17 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN1 1 N CONECT HN2 1 N CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H15 1 C15 END HET PT6 44 HETNAM PT6 1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]p HETNAM 2 PT6 yridin-2(1H)-one FORMUL PT6 C19 H20 N2 O2 S1 RESIDUE PTA 29 CONECT N 3 CA H H2 CONECT CA 4 N CB P HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT P 4 CA O1P O2P CM CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CM 4 P C HM1 HM2 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HOP2 1 O2P CONECT HM1 1 CM CONECT HM2 1 CM CONECT HXT 1 OXT END HET PTA 29 HETNAM PTA [(1-AMINO-3-METHYL-BUTYL)-HYDROXY-PHOSPHINOYL]-ACETIC A HETNAM 2 PTA CID FORMUL PTA C7 H16 N1 O4 P1 RESIDUE PTB 33 CONECT N 3 CA CD HN CONECT CA 4 N C CB HA CONECT C 3 CA O C2 CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 N CG HD1 HD2 CONECT C2 3 C N3 O1 CONECT N3 2 C2 N4 CONECT N4 2 N3 C5 CONECT C5 3 N4 O1 C6 CONECT O1 2 C2 C5 CONECT C6 4 C5 C7 C8 C9 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET PTB 33 HETSYN PTB 2-PROLYL-5-TERT-BUTYL-[1,3,4]OXADIAZOLE HETNAM PTB (5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)[(2R)-PYRROLIDIN-2-Y HETNAM 2 PTB L]METHANONE FORMUL PTB C11 H17 N3 O2 RESIDUE PTC 35 CONECT C1 3 O1 N1 C7 CONECT O1 1 C1 CONECT N1 3 C1 C2 HN CONECT C2 4 N1 H21 H22 H23 CONECT CA 4 C CB C7 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG C7 HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ P CONECT C7 4 C1 CA CB H7 CONECT P 4 OH O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2 CONECT O3P 2 P HO3 CONECT OXT 2 C HXT CONECT HN 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HA 1 CA CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT H7 1 C7 CONECT HO2 1 O2P CONECT HO3 1 O3P CONECT HXT 1 OXT END HET PTC 35 HETNAM PTC 2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPAN HETNAM 2 PTC ECARBOXYLIC ACID FORMUL PTC C12 H14 N1 O7 P1 RESIDUE PTD 15 CONECT C1 3 C2 O1 HC1 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 3 C4 O5 HC5 CONECT O1 1 C1 CONECT O5 1 C5 CONECT HC1 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 END HET PTD 15 HETNAM PTD PENTANEDIAL FORMUL PTD C5 H8 O2 RESIDUE PTE 81 CONECT C1 4 C2 O4P H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 3 C2 S3 C4 CONECT S3 2 C3 H3 CONECT C4 3 C3 S4 C5 CONECT S4 2 C4 W1 CONECT W1 1 S4 CONECT C5 4 C4 N6 C14 H5 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 C8 C12 CONECT C8 3 C7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 H9 CONECT C10 3 N9 N10 N11 CONECT N10 3 C10 H101 H102 CONECT N11 2 C10 C12 CONECT C12 3 C7 N11 N13 CONECT N13 3 C12 C14 H13 CONECT C14 4 C5 N13 O2 H14 CONECT O2 2 C2 C14 CONECT C21 4 C22 O8P H211 H212 CONECT C22 4 C21 C23 O22 H22 CONECT C23 3 C22 S23 C24 CONECT S23 2 C23 H23 CONECT C24 3 C23 S24 C25 CONECT S24 2 C24 H24 CONECT C25 4 C24 N26 C34 H25 CONECT N26 3 C25 C27 H26 CONECT C27 3 N26 C28 C32 CONECT C28 3 C27 O28 N29 CONECT O28 1 C28 CONECT N29 3 C28 C30 H29 CONECT C30 3 N29 N30 N31 CONECT N30 3 C30 H301 H302 CONECT N31 2 C30 C32 CONECT C32 3 C27 N31 N33 CONECT N33 3 C32 C34 H33 CONECT C34 4 C25 N33 O22 H34 CONECT O22 2 C22 C34 CONECT P1 4 O1P O2P O3P O4P CONECT O1P 2 P1 MG1 CONECT O2P 2 P1 HOP2 CONECT O3P 1 P1 CONECT O4P 2 C1 P1 CONECT P2 4 O5P O6P O7P O8P CONECT O5P 2 P2 MG1 CONECT O6P 2 P2 HOP6 CONECT O7P 1 P2 CONECT O8P 2 C21 P2 CONECT MG1 4 O1P O5P O1G O2G CONECT O1G 3 MG1 HO11 HO12 CONECT O2G 3 MG1 HO21 HO22 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 S3 CONECT H5 1 C5 CONECT H6 1 N6 CONECT H9 1 N9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 S23 CONECT H24 1 S24 CONECT H25 1 C25 CONECT H26 1 N26 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H33 1 N33 CONECT H34 1 C34 CONECT HOP2 1 O2P CONECT HOP6 1 O6P CONECT HO11 1 O1G CONECT HO12 1 O1G CONECT HO21 1 O2G CONECT HO22 1 O2G END HET PTE 81 HETNAM PTE TUNGSTOPTERIN COFACTOR FORMUL PTE C20 H29 Mg1 N10 O14 P2 S4 W1 RESIDUE PTF 19 CONECT C1 4 S2 H11 H12 H13 CONECT S2 2 C1 C3 CONECT C3 4 S2 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET PTF 19 HETNAM PTF [(METHYLSULFANYL)METHYL]BENZENE FORMUL PTF C8 H10 S1 RESIDUE PTG 51 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 H8 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C10 C14 C16 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C21 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 H28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H28 1 O24 END HET PTG 51 HETSYN PTG 15-deoxy-delta(12,14)-prostaglandin J2 HETNAM PTG (5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid FORMUL PTG C20 H28 O3 RESIDUE PTH 33 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ CF CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT CF 4 CE1 OF HF1 HF2 CONECT OH 2 CZ P CONECT P 4 OH O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT OF 2 CF HOF CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HF1 1 CF CONECT HF2 1 CF CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HOF 1 OF END HET PTH 33 HETNAM PTH CE1-METHYLENE-HYDROXY-PHOSPHOTYROSINE FORMUL PTH C10 H14 N1 O7 P1 RESIDUE PTI 64 CONECT C3 4 C6 N1 H3C1 H3C2 CONECT C6 4 C3 C9 H6C1 H6C2 CONECT C9 4 C6 C12 H9C1 H9C2 CONECT N1 3 C3 C15 C18 CONECT C12 4 C9 C15 H121 H122 CONECT C15 4 N1 C12 H151 H152 CONECT C18 4 N1 C21 H181 H182 CONECT C21 4 C18 O24 H211 H212 CONECT O24 2 C21 C25 CONECT C25 3 O24 C26 C33 CONECT C26 3 C25 C28 H26 CONECT C28 3 C26 C30 H28 CONECT C30 3 C28 C31 C35 CONECT C31 3 C30 C33 H31 CONECT C33 3 C25 C31 H33 CONECT C35 4 C30 N37 C45 H35 CONECT N37 3 C35 C38 C55 CONECT C38 4 N37 C41 H381 H382 CONECT C41 4 C38 C44 H411 H412 CONECT C44 3 C41 C45 C51 CONECT C45 3 C35 C44 C46 CONECT C46 3 C45 C48 H46 CONECT C48 3 C46 C50 H48 CONECT C50 3 C48 C51 O53 CONECT C51 3 C44 C50 H51 CONECT O53 2 C50 H53 CONECT C55 3 N37 C56 C64 CONECT C56 3 C55 C58 H56 CONECT C58 3 C56 C60 H58 CONECT C60 3 C58 C62 H60 CONECT C62 3 C60 C64 H62 CONECT C64 3 C55 C62 H64 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H51 1 C51 CONECT H53 1 O53 CONECT H56 1 C56 CONECT H58 1 C58 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 END HET PTI 64 HETNAM PTI 2-PHENYL-1-[4-(2-PIPERIDIN-1-YL-ETHOXY)-PHENYL]-1,2,3,4 HETNAM 2 PTI -TETRAHYDRO-ISOQUINOLIN-6-OL FORMUL PTI C28 H32 N2 O2 RESIDUE PTJ 61 CONECT O15 1 P1 CONECT P1 4 O15 O16 O17 O14 CONECT O16 2 P1 H1 CONECT O17 2 P1 H2 CONECT O14 2 P1 C16 CONECT C16 4 O14 C13 H3 H4 CONECT C13 4 C16 C14 C15 C12 CONECT C14 4 C13 H5 H6 H7 CONECT C15 4 C13 H8 H9 H10 CONECT C12 4 C13 O13 C11 H11 CONECT O13 2 C12 H12 CONECT C11 3 C12 O12 O11 CONECT O12 1 C11 CONECT O11 2 C11 P CONECT P 4 O11 O1P O2P O5' CONECT O1P 2 P H13 CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H14 H15 CONECT C4' 4 C5' O4' C3' H16 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H17 CONECT O3' 2 C3' H18 CONECT C2' 4 C3' O2' C1' H19 CONECT O2' 2 C2' H20 CONECT C1' 4 O4' C2' N9 H21 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H22 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H23 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H24 H25 CONECT H1 1 O16 CONECT H2 1 O17 CONECT H3 1 C16 CONECT H4 1 C16 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C12 CONECT H12 1 O13 CONECT H13 1 O1P CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 C4' CONECT H17 1 C3' CONECT H18 1 O3' CONECT H19 1 C2' CONECT H20 1 O2' CONECT H21 1 C1' CONECT H22 1 C8 CONECT H23 1 C2 CONECT H24 1 N6 CONECT H25 1 N6 END HET PTJ 61 HETNAM PTJ 5'-O-[(S)-hydroxy{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosp HETNAM 2 PTJ honooxy)butanoyl]oxy}phosphoryl]adenosine FORMUL PTJ C16 H25 N5 O13 P2 RESIDUE PTK 42 CONECT OAA 1 SBC CONECT OAB 2 SBC HOAB CONECT OAC 2 SBD HOAC CONECT OAD 1 SBD CONECT OAE 1 SBE CONECT OAF 1 SBE CONECT OAG 1 SBF CONECT OAH 1 SBF CONECT OAI 1 SBC CONECT OAJ 1 SBD CONECT OAK 2 SBE HOAK CONECT OAL 2 SBF HOAL CONECT CAM 3 CAS CAT HAM CONECT CAN 3 CAU CAV HAN CONECT CAO 3 CAP CAW HAO CONECT CAP 3 CAO CAY HAP CONECT CAQ 3 CAR CAX HAQ CONECT CAR 3 CAQ CAZ HAR CONECT CAS 3 CAM CAW SBC CONECT CAT 3 CAM CAX SBD CONECT CAU 3 CAN CAY SBE CONECT CAV 3 CAN CAZ SBF CONECT CAW 3 CAO CAS CBA CONECT CAX 3 CAQ CAT CBA CONECT CAY 3 CAP CAU CBB CONECT CAZ 3 CAR CAV CBB CONECT CBA 3 CAW CAX CBB CONECT CBB 3 CAY CAZ CBA CONECT SBC 4 OAA OAB OAI CAS CONECT SBD 4 OAC OAD OAJ CAT CONECT SBE 4 OAE OAF OAK CAU CONECT SBF 4 OAG OAH OAL CAV CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR END HET PTK 42 HETSYN PTK 1,3,6,8-pyrenetetrasulfonic acid HETNAM PTK pyrene-1,3,6,8-tetrasulfonic acid FORMUL PTK C16 H10 O12 S4 RESIDUE PTL 16 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET PTL 16 HETNAM PTL PENTANAL FORMUL PTL C5 H10 O1 RESIDUE PTM 32 CONECT N 3 CA H H2 CONECT CA 4 N CH3 C CB CONECT CH3 4 CA HC31 HC32 HC33 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ P CONECT P 4 OH O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HC31 1 CH3 CONECT HC32 1 CH3 CONECT HC33 1 CH3 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT HXT 1 OXT END HET PTM 32 HETNAM PTM ALPHA-METHYL-O-PHOSPHOTYROSINE FORMUL PTM C10 H14 N1 O6 P1 RESIDUE PTN 13 CONECT PT 3 N1 N2 N3 CONECT N1 4 PT H11 H12 H13 CONECT N2 4 PT H21 H22 H23 CONECT N3 4 PT H31 H32 H33 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H13 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H23 1 N2 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H33 1 N3 END HET PTN 13 HETNAM PTN PLATINUM TRIAMINE ION FORMUL PTN H9 N3 Pt1 2+ RESIDUE PTO 25 CONECT C1 4 C2 C7 N8 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N8 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT N8 3 C1 C5 C9 CONECT C9 4 N8 H91 H92 H93 CONECT O3 2 C3 HO3 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO3 1 O3 END HET PTO 25 HETNAM PTO PSEUDOTROPINE FORMUL PTO C8 H15 N1 O1 RESIDUE PTP 41 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3' CONECT P3' 4 O3' O13 O23 O33 CONECT O13 1 P3' CONECT O23 2 P3' H23 CONECT O33 2 P3' H33 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P5' CONECT P5' 4 O5' O15 O25 O35 CONECT O15 1 P5' CONECT O25 2 P5' H25 CONECT O35 2 P5' H35 CONECT HN3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H23 1 O23 CONECT H33 1 O33 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H25 1 O25 CONECT H35 1 O35 END HET PTP 41 HETNAM PTP THYMIDINE-3',5'-DIPHOSPHATE FORMUL PTP C10 H16 N2 O11 P2 RESIDUE PTQ 40 CONECT C1 4 O1 S1 C2 H1 CONECT O1 2 C1 C5 CONECT S1 2 C1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O1 C4 C6 H5 CONECT O5 2 C6 HO5 CONECT C6 4 C5 O5 H6 H6A CONECT C7 4 S1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET PTQ 40 HETSYN PTQ 2-Phenylethyl beta-D-thiogalactoside, PETG HETNAM PTQ 2-phenylethyl 1-thio-beta-D-galactopyranoside FORMUL PTQ C14 H20 O5 S1 RESIDUE PTR 29 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ P CONECT P 4 OH O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO2P 1 O2P CONECT HO3P 1 O3P END HET PTR 29 HETSYN PTR PHOSPHONOTYROSINE HETNAM PTR O-PHOSPHOTYROSINE FORMUL PTR C9 H12 N1 O6 P1 RESIDUE PTS 29 CONECT S1 2 C2 C9 CONECT C2 3 S1 C3 S10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 4 C4 C6 N14 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 S8 C15 H7 CONECT S8 4 C7 C9 O16 O17 CONECT C9 3 S1 C4 S8 CONECT S10 4 C2 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 S10 HN31 HN32 CONECT N14 3 C5 HN41 HN42 CONECT C15 4 C7 H151 H152 H153 CONECT O16 1 S8 CONECT O17 1 S8 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HN31 1 N13 CONECT HN32 1 N13 CONECT HN41 1 N14 CONECT HN42 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET PTS 29 HETNAM PTS (4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO (2, HETNAM 2 PTS 3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE FORMUL PTS C8 H12 N2 O4 S3 RESIDUE PTT 77 CONECT C1 4 C2 O4P H1 HC2 CONECT C2 4 C1 C3 O2 H2 CONECT C3 3 C2 S3 C4 CONECT S3 2 C3 W1 CONECT C4 3 C3 S4 C5 CONECT S4 2 C4 W1 CONECT C5 4 C4 N6 C14 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 C8 C12 CONECT C8 3 C7 O8 N9 CONECT O8 2 C8 CA1 CONECT N9 2 C8 C10 CONECT C10 3 N9 N10 N11 CONECT N10 3 C10 H101 H102 CONECT N11 2 C10 C12 CONECT C12 3 C7 N11 N13 CONECT N13 3 C12 C14 H13 CONECT C14 4 C5 N13 O2 H14 CONECT O2 2 C2 C14 CONECT C21 4 C22 O8P H21 HC1 CONECT C22 4 C21 C23 O22 H22 CONECT C23 3 C22 S23 C24 CONECT S23 2 W1 C23 CONECT C24 3 C23 S24 C25 CONECT S24 2 W1 C24 CONECT C25 4 C24 N26 C34 H25 CONECT N26 3 C25 C27 H26 CONECT C27 3 N26 C28 C32 CONECT C28 3 C27 O28 N29 CONECT O28 1 C28 CONECT N29 3 C28 C30 H29 CONECT C30 3 N29 N30 N31 CONECT N30 3 C30 H301 H302 CONECT N31 2 C30 C32 CONECT C32 3 C27 N31 N33 CONECT N33 3 C32 C34 H33 CONECT C34 4 C25 N33 O22 H34 CONECT O22 2 C22 C34 CONECT P1 4 O1P O2P O3P O4P CONECT P2 4 O5P O6P O7P O8P CONECT MG1 2 O1P O5P CONECT CA1 4 O8 HA11 HA12 HA13 CONECT O1P 2 P1 MG1 CONECT O2P 1 P1 CONECT O3P 2 P1 HOP3 CONECT O4P 2 C1 P1 CONECT O5P 2 P2 MG1 CONECT O6P 1 P2 CONECT O7P 2 P2 HOP7 CONECT O8P 2 C21 P2 CONECT OX1 2 W1 HX1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 N26 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H33 1 N33 CONECT H34 1 C34 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HOP3 1 O3P CONECT HOP7 1 O7P CONECT HX1 1 OX1 CONECT HC1 1 C21 CONECT HC2 1 C1 END HET PTT 77 HETNAM PTT TUNGSTOPTERIN FORMUL PTT C21 H25 Mg1 N10 O13 P2 S4 W1 RESIDUE PTU 24 CONECT N1 3 C HN11 HN12 CONECT C 3 N1 S N2 CONECT S 2 C C1' CONECT N2 2 C C1 CONECT C1 3 N2 C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C1' 4 S C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET PTU 24 HETSYN PTU S-ETHYL-N-PHENYL-ISOTHIOUREA HETNAM PTU 2-ETHYL-1-PHENYL-ISOTHIOUREA FORMUL PTU C9 H12 N2 S1 RESIDUE PTV 30 CONECT C3 3 C2 C15 H1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 S20 H3 CONECT S20 2 C1 C15 CONECT C15 3 C3 S20 C14 CONECT C14 3 C15 O16 C4 CONECT O16 1 C14 CONECT C4 4 C14 S11 H4 H5 CONECT S11 2 C4 C19 CONECT C19 3 S11 N13 N18 CONECT N13 2 C19 C10 CONECT N18 2 C19 N17 CONECT N17 3 N18 C10 H6 CONECT C10 3 N13 N17 C9 CONECT C9 3 C10 C5 C8 CONECT C5 3 C9 C6 H7 CONECT C6 3 C5 N12 H8 CONECT N12 2 C6 C7 CONECT C7 3 N12 C8 H9 CONECT C8 3 C9 C7 H10 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H6 1 N17 END HET PTV 30 HETNAM PTV 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2- HETNAM 2 PTV thiophenyl)ethanone FORMUL PTV C13 H10 N4 O1 S2 RESIDUE PTW 22 CONECT N1 3 C16 C17 C19 CONECT P1 3 C16 C18 C20 CONECT N2 3 C19 C20 C21 CONECT N3 3 C17 C18 C21 CONECT C16 4 N1 P1 H16 H16A CONECT C17 4 N1 N3 H17 H17A CONECT C18 4 P1 N3 H18 H18A CONECT C19 4 N1 N2 H19 H19A CONECT C20 4 P1 N2 H20 H20A CONECT C21 4 N2 N3 H21 H21A CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 END HET PTW 22 HETSYN PTW 1,3,5-Triaza-7-phosphaadamantane HETNAM PTW 1,3,5-triaza-7-phosphatricyclo[3.3.1.1~3,7~]decane FORMUL PTW C6 H12 N3 P1 RESIDUE PTX 29 CONECT P8 4 O81 O82 C7 O1 CONECT O81 2 P8 H81 CONECT O82 2 P8 H82 CONECT C7 4 P8 N10 H71 H72 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 H11 H12 CONECT N19 2 C14 C17 CONECT O1 1 P8 CONECT H81 1 O81 CONECT H82 1 O82 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 N10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H15 1 C15 CONECT H11 1 N18 CONECT H12 1 N18 END HET PTX 29 HETNAM PTX {[(2E)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ETH HETNAM 2 PTX ANOYL]AMINO}METHYLPHOSPHONIC ACID FORMUL PTX C7 H11 N4 O5 P1 S1 RESIDUE PTY 130 CONECT C1 4 O4 C6 HC11 HC12 CONECT C2 4 C3 N1 HC21 HC22 CONECT C3 4 C2 O11 HC31 HC32 CONECT O4 2 C1 C30 CONECT C5 4 C6 O14 HC51 HC52 CONECT C6 4 C1 C5 O7 HC6 CONECT O7 2 C6 C8 CONECT C8 3 O7 O10 C11 CONECT O10 1 C8 CONECT C11 4 C8 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT C30 3 O4 C31 O30 CONECT C31 4 C30 C32 H311 H312 CONECT O30 1 C30 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT P1 4 O11 O12 O13 O14 CONECT O11 2 C3 P1 CONECT O12 2 P1 H12O CONECT O13 1 P1 CONECT O14 2 C5 P1 CONECT N1 3 C2 HN11 HN12 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H12O 1 O12 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET PTY 130 HETNAM PTY PHOSPHATIDYLETHANOLAMINE FORMUL PTY C40 H80 N1 O8 P1 RESIDUE PU 68 CONECT P 4 OP1 OP2 OP3 N CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT N 3 P CA HN1 CONECT CA 4 N C CB HA CONECT C 3 CA O N3' CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OC CONECT OC 2 CZ CM CONECT CM 4 OC HM1 HM2 HM3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C C3' HN'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C9 C10 CONECT C9 4 N6 H91 H92 H93 CONECT C10 4 N6 H101 H102 H103 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HN1 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HO5' 1 O5' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HN'3 1 N3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H2 1 C2 END HET PU 68 HETNAM PU PUROMYCIN-N-AMINOPHOSPHONIC ACID FORMUL PU C22 H30 N7 O8 P1 RESIDUE PU0 48 CONECT C19 4 O20 H191 H192 H193 CONECT C5 3 C6 C4 H5 CONECT O20 2 C19 C6 CONECT C6 3 C5 O20 C1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 C8 CONECT C8 4 O2 H8C1 H8C2 H8C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C9 CONECT C9 4 C1 C10 H9C1 H9C2 CONECT C10 3 C9 N1 N2 CONECT N1 2 C10 C11 CONECT C11 3 N1 C13 C12 CONECT C13 3 C11 N5 N3 CONECT N5 3 C13 H5N1 H5N2 CONECT C12 3 C11 N4 N2 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 F1 CONECT N3 2 C13 C14 CONECT N2 3 C10 C12 C15 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT F1 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET PU0 48 HETNAM PU0 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YL HETNAM 2 PU0 AMINE FORMUL PU0 C18 H22 F1 N5 O2 RESIDUE PU1 51 CONECT CL 1 C13 CONECT C13 3 CL C15 C12 CONECT C15 3 C13 O3 C17 CONECT O3 2 C15 C20 CONECT C20 4 O3 H201 H202 H203 CONECT C17 3 C15 O2 C16 CONECT O2 2 C17 C19 CONECT C19 4 O2 H191 H192 H193 CONECT C16 3 C17 O1 C14 CONECT O1 2 C16 C18 CONECT C18 4 O1 H181 H182 H183 CONECT C14 3 C16 C12 H14 CONECT C12 3 C13 C14 C6 CONECT C6 4 C12 C5 H6C1 H6C2 CONECT C5 3 C6 N3 N4 CONECT N3 2 C5 C2 CONECT C2 3 N3 C3 C1 CONECT C3 3 C2 N5 N2 CONECT N5 3 C3 H5N1 H5N2 CONECT C1 3 C2 N1 N4 CONECT N1 2 C1 C4 CONECT C4 3 N1 N2 F CONECT N2 2 C3 C4 CONECT N4 3 C5 C1 C7 CONECT C7 4 N4 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 2 C9 C11 CONECT C11 2 C10 H11 CONECT F 1 C4 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 END HET PU1 51 HETNAM PU1 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4- HETNAM 2 PU1 YLNYL-9H-PURIN-6-YLAMINE FORMUL PU1 C20 H21 Cl1 F1 N5 O3 RESIDUE PU2 36 CONECT C18 4 O2 H181 H182 H183 CONECT N2 2 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 F1 CONECT C9 4 C10 C6 H9C1 H9C2 CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 H5N1 H5N2 CONECT N1 3 C11 C10 H1 CONECT C10 3 N2 C9 N1 CONECT C1 3 C6 C2 O2 CONECT C6 3 C9 C1 C5 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O1 CONECT F1 1 C14 CONECT O1 2 C4 C7 CONECT O2 2 C18 C1 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H1 1 N1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET PU2 36 HETNAM PU2 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE FORMUL PU2 C14 H14 F1 N5 O2 RESIDUE PU3 52 CONECT C19 4 O3 H191 H192 H193 CONECT O3 2 C19 C5 CONECT C5 3 O3 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 O1 C3 CONECT O1 2 C4 C7 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 C8 CONECT C8 4 O2 H8C1 H8C2 H8C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C9 CONECT C9 4 C1 C10 H9C1 H9C2 CONECT C10 3 C9 N1 N2 CONECT N1 2 C10 C11 CONECT C11 3 N1 C13 C12 CONECT C13 3 C11 N5 N3 CONECT N5 3 C13 H5N1 H5N2 CONECT C12 3 C11 N4 N2 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT N3 2 C13 C14 CONECT N2 3 C10 C12 C15 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET PU3 52 HETNAM PU3 9-BUTYL-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE FORMUL PU3 C19 H25 N5 O3 RESIDUE PU4 44 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N2 H151 H152 CONECT N2 3 C15 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 H5N1 H5N2 CONECT N1 2 C11 C10 CONECT C10 3 N2 N1 C9 CONECT C9 4 C10 C1 H9C1 H9C2 CONECT C1 3 C9 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O1 CONECT O1 2 C4 C7 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET PU4 44 HETNAM PU4 9-BUTYL-8-(4-METHOXYBENZYL)-9H-PURIN-6-AMINE FORMUL PU4 C17 H21 N5 O1 RESIDUE PU5 44 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N2 H151 H152 CONECT N2 3 C15 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT C9 4 C10 C6 H9C1 H9C2 CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 H5N1 H5N2 CONECT N1 2 C11 C10 CONECT C10 3 N2 C9 N1 CONECT C1 3 C6 C2 H1 CONECT C6 3 C9 C1 C5 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O1 CONECT O1 2 C4 C7 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET PU5 44 HETNAM PU5 9-BUTYL-8-(3-METHOXYBENZYL)-9H-PURIN-6-AMINE FORMUL PU5 C17 H21 N5 O1 RESIDUE PU6 43 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N2 H151 H152 CONECT N2 3 C15 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 H5N1 H5N2 CONECT N1 2 C11 C10 CONECT C10 3 N2 N1 C9 CONECT C9 4 C10 C1 H9C1 H9C2 CONECT C1 3 C9 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 O3 C4 CONECT C2 3 C1 C3 H2 CONECT O3 2 C5 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O1 CONECT O1 2 C4 C7 CONECT C7 4 O3 O1 H7C1 H7C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 END HET PU6 43 HETNAM PU6 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H- FORMUL PU6 C17 H19 N5 O2 RESIDUE PU7 48 CONECT C19 4 O20 H191 H192 H193 CONECT C5 3 C6 C4 H5 CONECT O20 2 C19 C6 CONECT C6 3 C5 O20 C1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 C8 CONECT C8 4 O2 H8C1 H8C2 H8C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C9 CONECT C9 4 C1 C10 H9C1 H9C2 CONECT C10 3 C9 N1 N2 CONECT N1 2 C10 C11 CONECT C11 3 N1 C13 C12 CONECT C13 3 C11 N5 N3 CONECT N5 3 C13 H5N1 H5N2 CONECT C12 3 C11 N4 N2 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT N3 2 C13 C14 CONECT N2 3 C10 C12 C15 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET PU7 48 HETNAM PU7 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE FORMUL PU7 C18 H23 N5 O2 RESIDUE PU8 52 CONECT C19 4 O3 H191 H192 H193 CONECT O3 2 C19 C5 CONECT C5 3 O3 C6 C4 CONECT C6 3 C5 C1 CL CONECT C4 3 C5 O1 C3 CONECT O1 2 C4 C7 CONECT C7 4 O1 H7C1 H7C2 H7C3 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 C8 CONECT C8 4 O2 H8C1 H8C2 H8C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C9 CONECT C9 4 C1 C10 H9C1 H9C2 CONECT C10 3 C9 N1 N2 CONECT N1 2 C10 C11 CONECT C11 3 N1 C13 C12 CONECT C13 3 C11 N5 N3 CONECT N5 3 C13 H5N1 H5N2 CONECT C12 3 C11 N4 N2 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 H14 CONECT N3 2 C13 C14 CONECT N2 3 C10 C12 C15 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT CL 1 C6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H2 1 C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET PU8 52 HETNAM PU8 9-BUTYL-8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6 HETNAM 2 PU8 -YLAMINE FORMUL PU8 C19 H24 Cl1 N5 O3 RESIDUE PU9 51 CONECT CL 1 C13 CONECT C13 3 CL C15 C12 CONECT C15 3 C13 O3 C17 CONECT O3 2 C15 C20 CONECT C20 4 O3 H201 H202 H203 CONECT C17 3 C15 O2 C16 CONECT O2 2 C17 C19 CONECT C19 4 O2 H191 H192 H193 CONECT C16 3 C17 O1 C14 CONECT O1 2 C16 C18 CONECT C18 4 O1 H181 H182 H183 CONECT C14 3 C16 C12 H14 CONECT C12 3 C13 C14 C6 CONECT C6 4 C12 C5 H6C1 H6C2 CONECT C5 3 C6 N3 N4 CONECT N3 2 C5 C2 CONECT C2 3 N3 C3 C1 CONECT C3 3 C2 N5 N2 CONECT N5 3 C3 H5N1 H5N2 CONECT C1 3 C2 N1 N4 CONECT N1 2 C1 C4 CONECT C4 3 N1 N2 H4 CONECT N2 2 C3 C4 CONECT N4 3 C5 C1 C7 CONECT C7 4 N4 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 2 C9 C11 CONECT C11 2 C10 H11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H4 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 END HET PU9 51 HETNAM PU9 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H- HETNAM 2 PU9 PURIN-6-YLAMINE FORMUL PU9 C20 H22 Cl1 N5 O3 RESIDUE PUA 77 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT PB 4 O1B O2B O3A O3 CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3A 2 PA PB CONECT PG 4 O1G O2G O3G O3' CONECT O1G 2 PG H1G CONECT O2G 2 PG H2G CONECT O3G 1 PG CONECT N9A 3 C4A C8A C1' CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9A O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 PG C3' CONECT O5 2 C5 PD CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1 CONECT C1 4 O4 C2 N1U H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 PB C3 CONECT PD 4 O5 O1D O2D O3D CONECT O1D 2 PD HD1 CONECT O2D 2 PD HD2 CONECT O3D 1 PD CONECT N1U 3 C1 C6U C2U CONECT C6U 3 N1U C5U H6U CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 3 C2U C4U H3U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C6U C4U H5U CONECT H1A 1 O1A CONECT H1B 1 O1B CONECT H1G 1 O1G CONECT H2G 1 O2G CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HD1 1 O1D CONECT HD2 1 O2D CONECT H6U 1 C6U CONECT H3U 1 N3U CONECT H5U 1 C5U END HET PUA 77 HETSYN PUA U-PI-A-PI HETNAM PUA ADENYLATE-3'-PHOSPHATE-[[2'-DEOXY-URIDINE-5'-PHOSPHATE] HETNAM 2 PUA -3'-PHOSPHATE] FORMUL PUA C19 H27 N7 O20 P4 RESIDUE PUB 85 CONECT CHC 4 C4C C1D HHC1 HHC2 CONECT NC 2 C1C C4C CONECT C1C 3 NC C2C CHB CONECT C2C 3 C1C C3C CAC CONECT C3C 3 C2C C4C CMC CONECT C4C 3 CHC NC C3C CONECT CMC 4 C3C HMC1 HMC2 HMC3 CONECT CAC 4 C2C CBC HAC1 HAC2 CONECT CBC 4 CAC CGC HBC1 HBC2 CONECT CGC 3 CBC O1C O2C CONECT O1C 1 CGC CONECT O2C 2 CGC HOC2 CONECT ND 3 C1D C4D HND CONECT C1D 4 CHC ND C2D H1D1 CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 ND C3D OD CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CBD 4 CAD HBD1 HBD2 HBD3 CONECT OD 1 C4D CONECT NA 3 C1A C4A HNA CONECT C1A 3 NA C2A OA CONECT C2A 3 C1A C3A CMA CONECT C3A 3 C2A C4A CAA CONECT C4A 4 NA C3A CHA H4A1 CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CBA 4 CAA HBA1 HBA2 HBA3 CONECT OA 1 C1A CONECT CHA 4 C4A C1B HHA1 HHA2 CONECT CAA 4 C3A CBA HAA1 HAA2 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT NB 3 C1B C4B HNB CONECT C1B 3 CHA NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B CHB CONECT CHB 3 C1C C4B HHB1 CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CGB HBB1 HBB2 CONECT CGB 3 CBB O1B O2B CONECT O1B 1 CGB CONECT O2B 2 CGB HOB2 CONECT HHC1 1 CHC CONECT HHC2 1 CHC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HOC2 1 O2C CONECT HND 1 ND CONECT H1D1 1 C1D CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBD3 1 CBD CONECT HNA 1 NA CONECT H4A1 1 C4A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HHA1 1 CHA CONECT HHA2 1 CHA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HNB 1 NB CONECT HHB1 1 CHB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HOB2 1 O2B END HET PUB 85 HETNAM PUB PHYCOUROBILIN FORMUL PUB C33 H42 N4 O6 RESIDUE PUC 59 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H12 H22 CONECT O2 2 C1 H1O2 CONECT C3 4 C2 C4 H13 H23 CONECT O3 2 C15 H2O3 CONECT C4 4 C3 C5 H14 H24 CONECT C5 3 C4 C6 H15 CONECT O5 2 C11 C21 CONECT C6 3 C5 C7 H16 CONECT C7 4 C6 C8 H17 H27 CONECT C8 4 C7 C9 C12 H18 CONECT C9 4 C8 C10 C21 H19 CONECT C10 4 C9 C11 H110 H210 CONECT C11 4 O5 C10 C12 H111 CONECT C12 4 C8 C11 C13 H112 CONECT C13 3 C12 C14 H113 CONECT C14 3 C13 C15 H114 CONECT C15 4 O3 C14 C16 H115 CONECT C16 4 C15 C17 H116 H216 CONECT C17 4 C16 C18 H117 H217 CONECT C18 4 C17 C19 H118 H218 CONECT C19 4 C18 C20 H119 H219 CONECT C20 4 C19 H120 H220 H320 CONECT C21 4 O5 C9 H121 H221 CONECT H1O2 1 O2 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H18 1 C8 CONECT H19 1 C9 CONECT H110 1 C10 CONECT H210 1 C10 CONECT H111 1 C11 CONECT H112 1 C12 CONECT H113 1 C13 CONECT H114 1 C14 CONECT H115 1 C15 CONECT H2O3 1 O3 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H320 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 END HET PUC 59 HETSYN PUC 15-Hydroxy-11 alpha,9 alpha-(epoxymethano)prosta-5,13-d HETSYN 2 PUC ienoic Acid HETNAM PUC (5Z)-7-{(1R,4S,5S,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl HETNAM 2 PUC ]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid FORMUL PUC C21 H34 O4 RESIDUE PUG 35 CONECT O1 1 C2 CONECT C2 3 O1 N3 N1 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O2 C9 CONECT O2 1 C4 CONECT N1 3 C2 C8 H1 CONECT C8 3 N1 C9 N7 CONECT C9 3 C4 C8 N5 CONECT N5 3 C9 C6 H5 CONECT N7 3 C8 C6 C10 CONECT C6 3 N5 N7 O4 CONECT O4 1 C6 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H5 1 N5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET PUG 35 HETNAM PUG 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) FORMUL PUG C10 H14 N4 O7 RESIDUE PUK 44 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H1 CONECT C2 4 C1 N2 H3 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H7 CONECT C6 3 C4 C8 H8 CONECT C7 3 C5 C9 H9 CONECT C8 3 C6 C9 H10 CONECT C9 3 C7 C8 H11 CONECT N2 3 C2 C10 H12 CONECT C10 4 N2 C C12 H13 CONECT C 3 C10 O OXT CONECT O 1 C CONECT C12 4 C10 C13 H14 H15 CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 C16 H16 CONECT C15 3 C13 C17 H17 CONECT C16 3 C14 C18 H18 CONECT C17 3 C15 C18 H19 CONECT C18 3 C16 C17 H20 CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 N2 CONECT H13 1 C10 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C18 CONECT HXT 1 OXT CONECT H2 1 N END HET PUK 44 HETNAM PUK N-[(2S)-2-amino-3-phenylpropyl]-L-phenylalanine FORMUL PUK C18 H22 N2 O2 RESIDUE PUL 126 CONECT C12 3 C13 C11 O12 CONECT C13 4 C12 C14 O13 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C11 3 C12 C10 C43 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C42 CONECT C6 3 C7 C5 H6 CONECT C5 4 C6 C4 O5 H5 CONECT C4 3 C5 C41 C3 CONECT O12 1 C12 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 C1 CONECT C43 4 C11 H431 H432 H433 CONECT C42 4 C7 H421 H422 H423 CONECT C41 4 C4 H411 H412 H413 CONECT C3 3 C4 C2 H3 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 3 O21 C2 O1 CONECT O1 1 C1 CONECT O5 2 C5 HB CONECT O13 2 C13 HA CONECT C22 4 C21 C23 C44 H22 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 C45 H24 CONECT C25 3 C24 C26 O25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C44 4 C22 H441 H442 H443 CONECT O23 2 C23 HD CONECT O25 1 C25 CONECT C32 4 C31 O32 C33 H32 CONECT O32 2 C32 HE CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 C35 CONECT C35 4 O33 O35 C36 H35 CONECT C45 4 C24 H451 H452 H453 CONECT O35 2 C35 C39 CONECT C39 4 O35 C38 C40 H39 CONECT C38 4 C39 C37 O38 H38 CONECT C37 4 C38 C36 O37 H37 CONECT C36 4 C35 C37 O36 H36 CONECT C46 4 O36 H461 H462 H463 CONECT O36 2 C36 C46 CONECT O37 2 C37 HF CONECT O38 2 C38 C47 CONECT C47 4 O38 H471 H472 H473 CONECT C40 4 C39 H401 H402 H403 CONECT C34 4 C33 H341 H342 H343 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H21 1 C21 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H3 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT HB 1 O5 CONECT HA 1 O13 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HD 1 O23 CONECT H32 1 C32 CONECT HE 1 O32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HF 1 O37 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET PUL 126 HETSYN PUL PULVOMYCIN HETNAM PUL (1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2R,4E,6E,8Z,10R,12E,1 HETNAM 2 PUL 4E,16Z,18S,19Z)-10,18-DIHYDROXY-12,16,19-TRIMETHYL-11,2 HETNAM 3 PUL 2-DIOXOOXACYCLODOCOSA-4,6,8,12,14,16,19-HEPTAEN-2-YL]-2 HETNAM 4 PUL ,11-DIHYDROXY-1,10-DIMETHYL-9-OXOTRIDECA-3,5,7-TRIEN-1- HETNAM 5 PUL YL 6-DEOXY-2,4-DI-O-METHYL-BETA-L-GALACTOPYRANOSIDE FORMUL PUL C47 H66 O13 RESIDUE PUN 50 CONECT C 4 C1 C2 C3 H CONECT C1 4 C H1 H1A H1B CONECT C2 4 C H2 H2A H2B CONECT C3 4 C C4 H3 H3A CONECT C4 4 C3 C5 C6 C7 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 H6 H6A H6B CONECT C7 4 C4 C8 H7 H7A CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C8 H9 H9A H9B CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C8 C12 H11 H11A CONECT C12 4 C11 C13 C14 C15 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 H14 H14A H14B CONECT C15 4 C12 H15 H15A H15B CONECT H 1 C CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET PUN 50 HETNAM PUN 2,2,4,4,6,6,8-heptamethylnonane FORMUL PUN C16 H34 RESIDUE PUP 55 CONECT N01 3 C05 C06 C09 CONECT N 3 C06 C07 H1 CONECT C01 4 C02 O01 H2 H3 CONECT C02 4 C01 C03 O02 H4 CONECT C03 4 C02 C04 O03 H5 CONECT C04 4 C03 C05 O04 H6 CONECT C05 4 N01 C04 O02 H7 CONECT C06 3 N01 N O05 CONECT C07 3 N C08 O06 CONECT C08 3 C07 C09 H8 CONECT C09 3 N01 C08 H9 CONECT C10 4 C11 O12 H10 H11 CONECT C11 4 C10 C12 O13 H12 CONECT C12 4 C11 C13 O14 H13 CONECT C13 4 C12 C O H14 CONECT C 4 C13 O13 H15 H16 CONECT O01 2 C01 P CONECT O02 2 C02 C05 CONECT O03 2 C03 P01 CONECT O04 2 C04 H17 CONECT O05 1 C06 CONECT O06 1 C07 CONECT O07 2 P01 H18 CONECT O08 1 P01 CONECT O09 2 P01 H19 CONECT O10 1 P CONECT O11 2 P H20 CONECT O12 2 C10 H21 CONECT O13 2 C11 C CONECT O14 2 C12 P CONECT O 2 C13 H22 CONECT P01 4 O03 O07 O08 O09 CONECT P 4 O01 O10 O11 O14 CONECT H1 1 N CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C04 CONECT H7 1 C05 CONECT H8 1 C08 CONECT H9 1 C09 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 O04 CONECT H18 1 O07 CONECT H19 1 O09 CONECT H20 1 O11 CONECT H21 1 O12 CONECT H22 1 O END HET PUP 55 HETNAM PUP (2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-y HETNAM 2 PUP l)-4-hydroxy-2-({[(S)-hydroxy{[(2R,3S,4S)-4-hydroxy-2-( HETNAM 3 PUP hydroxymethyl)tetrahydrofuran-3-yl]oxy}phosphoryl]oxy}m HETNAM 4 PUP ethyl)tetrahydrofuran-3-yl dihydrogen phosphate FORMUL PUP C14 H22 N2 O15 P2 RESIDUE PUR 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 H6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT H2 1 C2 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET PUR 31 HETNAM PUR PURINE RIBOSIDE FORMUL PUR C10 H13 N4 O4 1+ RESIDUE PUT 18 CONECT N2 3 C4 HN21 HN22 CONECT C4 4 N2 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N1 H11 H12 CONECT N1 3 C1 HN11 HN12 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET PUT 18 HETSYN PUT PUTRESCINE HETNAM PUT 1,4-DIAMINOBUTANE FORMUL PUT C4 H12 N2 RESIDUE PUW 28 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P C1P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT C1P 4 P C1 H1P1 H1P2 CONECT C1 3 C1P O1 NE CONECT O1 1 C1 CONECT NE 3 C1 CD HE CONECT CD 4 NE CG HD1C HD2C CONECT CG 4 CD CB HG1C HG2C CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 CB N HA1C HA2C CONECT N 3 CA HN1 HN2 CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H1P1 1 C1P CONECT H1P2 1 C1P CONECT HE 1 NE CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT HN1 1 N CONECT HN2 1 N END HET PUW 28 HETNAM PUW N-(PHOSPHONOACETYL)-PUTRESCINE FORMUL PUW C6 H15 N2 O4 P1 RESIDUE PUX 43 CONECT C18 4 C17 H181 H182 H183 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N2 H151 H152 CONECT N2 3 C15 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C14 3 N4 N3 F CONECT N3 2 C14 C13 CONECT C11 3 C12 C13 N1 CONECT C13 3 N3 C11 N5 CONECT N5 3 C13 H5N1 H5N2 CONECT N1 2 C11 C10 CONECT C10 3 N2 N1 C9 CONECT C9 4 C10 C1 H9C1 H9C2 CONECT C1 3 C9 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 O3 C4 CONECT C2 3 C1 C3 H2 CONECT O3 2 C5 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 O1 CONECT O1 2 C4 C7 CONECT C7 4 O3 O1 H7C1 H7C2 CONECT F 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 END HET PUX 43 HETNAM PUX 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H-PURI HETNAM 2 PUX N-6-YLAMINE FORMUL PUX C17 H18 F1 N5 O2 RESIDUE PUY 63 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OM CONECT O 1 C CONECT OM 2 CZ CMZ CONECT CMZ 4 OM HMZ1 HMZ2 HMZ3 CONECT C 3 CA O N3' CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 C9 C10 CONECT C9 4 N6 H91 H92 H93 CONECT C10 4 N6 H101 H102 H103 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' N3' H3' CONECT N3' 3 C C3' H3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HMZ1 1 CMZ CONECT HMZ2 1 CMZ CONECT HMZ3 1 CMZ CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 N3' END HET PUY 63 HETNAM PUY PUROMYCIN FORMUL PUY C22 H29 N7 O5 RESIDUE PUZ 47 CONECT C19 2 C18 H19 CONECT C18 2 C19 C17 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N2 H151 H152 CONECT N2 3 C15 C12 C10 CONECT C12 3 N2 N4 C11 CONECT N4 2 C12 C14 CONECT C11 3 C12 C13 N1 CONECT C13 3 C11 N5 N3 CONECT N5 3 C13 H5N1 H5N2 CONECT N3 2 C13 C14 CONECT C14 3 N4 N3 F1 CONECT F1 1 C14 CONECT N1 2 C11 C10 CONECT C10 3 N2 N1 C9 CONECT C9 4 C10 C1 H9C1 H9C2 CONECT C1 3 C9 C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 C7 CONECT C7 4 O2 H7C1 H7C2 H7C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C1 C5 H6 CONECT O5 2 C5 C8 CONECT C8 4 O5 H8C1 H8C2 H8C3 CONECT H19 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 END HET PUZ 47 HETNAM PUZ 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6-YLA HETNAM 2 PUZ MINE FORMUL PUZ C19 H20 F1 N5 O2 RESIDUE PV0 35 CONECT C12 3 C13 C11 C18 CONECT C13 3 C12 C14 C15 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 C08 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 O05 C06 CONECT O05 2 C04 H3 CONECT C06 3 C04 C07 H4 CONECT C07 3 C06 C08 H5 CONECT C08 3 C02 C07 S09 CONECT S09 4 C08 N10 O21 O22 CONECT N10 3 S09 C11 C14 CONECT C11 4 C12 N10 H6 H7 CONECT C14 4 C13 N10 H8 H9 CONECT C15 3 C13 C16 H10 CONECT C16 3 C15 C17 O20 CONECT C17 3 C16 C18 H11 CONECT C18 3 C12 C17 O19 CONECT O19 2 C18 H12 CONECT O20 2 C16 H13 CONECT O21 1 S09 CONECT O22 1 S09 CONECT H1 1 O01 CONECT H2 1 C03 CONECT H3 1 O05 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 O19 CONECT H13 1 O20 END HET PV0 35 HETNAM PV0 2-[(2,4-dihydroxyphenyl)sulfonyl]-2,3-dihydro-1H-isoind HETNAM 2 PV0 ole-4,6-diol FORMUL PV0 C14 H13 N1 O6 S1 RESIDUE PV1 32 CONECT C6 3 C5 C1 H1 CONECT C5 3 C6 C4 H2 CONECT O1 1 C9 CONECT C4 3 C5 C3 C8 CONECT C3 3 C4 C2 C7 CONECT O3 2 C13 H3 CONECT C2 3 C3 C1 H4 CONECT O2 2 C11 H5 CONECT C1 3 C6 C2 H6 CONECT N1 3 C7 C8 C9 CONECT C7 4 C3 N1 H7 H8 CONECT C8 4 C4 N1 H9 H10 CONECT C9 3 O1 N1 C10 CONECT BR1 1 C14 CONECT C14 3 BR1 C13 C15 CONECT C13 3 O3 C14 C12 CONECT C12 3 C13 C11 H11 CONECT C11 3 O2 C12 C10 CONECT C15 3 C14 C10 H12 CONECT C10 3 C9 C11 C15 CONECT H1 1 C6 CONECT H2 1 C5 CONECT H3 1 O3 CONECT H4 1 C2 CONECT H5 1 O2 CONECT H6 1 C1 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C12 CONECT H12 1 C15 END HET PV1 32 HETNAM PV1 (5-bromo-2,4-dihydroxyphenyl)(1,3-dihydro-2H-isoindol-2 HETNAM 2 PV1 -yl)methanone FORMUL PV1 C15 H12 Br1 N1 O3 RESIDUE PV2 33 CONECT O2 2 C5 H1 CONECT C2 3 C1 C3 S CONECT C1 3 C2 C6 H2 CONECT C4 3 C5 C3 H3 CONECT C5 3 O2 C4 C6 CONECT C6 3 C1 C5 H4 CONECT C3 3 C2 C4 O1 CONECT O3 1 S CONECT C11 3 C12 C8 H5 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C9 H8 CONECT O4 1 S CONECT S 4 C2 O3 O4 N CONECT O1 2 C3 H9 CONECT N 3 S C10 C7 CONECT C10 4 N C9 H10 H11 CONECT C9 3 C14 C10 C8 CONECT C8 3 C11 C9 C7 CONECT C7 4 N C8 H12 H13 CONECT H1 1 O2 CONECT H2 1 C1 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 O1 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C7 CONECT H13 1 C7 END HET PV2 33 HETNAM PV2 4-(isoindolin-2-ylsulfonyl)benzene-1,3-diol FORMUL PV2 C14 H13 N1 O4 S1 RESIDUE PV4 33 CONECT O17 2 C6 H17 CONECT C6 3 O17 C5 C1 CONECT C5 3 C6 O7 C4 CONECT O7 2 C5 C8 CONECT C8 3 O7 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 C14 CONECT C1 3 C6 C2 H1 CONECT C14 4 C2 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H17 1 O17 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PV4 33 HETNAM PV4 2-phenoxy-5-propyl-phenol FORMUL PV4 C15 H16 O2 RESIDUE PV8 34 CONECT C11 4 N10 C12 H1 H2 CONECT O01 2 C02 H3 CONECT C02 3 O01 C03 C08 CONECT C03 3 C02 C04 H4 CONECT C04 3 C03 O05 C06 CONECT O05 2 C04 H5 CONECT C06 3 C04 C07 H6 CONECT C07 3 C06 C08 H7 CONECT C08 3 C02 C07 S09 CONECT S09 4 C08 N10 O20 O21 CONECT N10 3 C11 S09 C19 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 O16 C17 CONECT O16 2 C15 H9 CONECT C17 3 C15 C18 H10 CONECT C18 3 C12 C17 H11 CONECT C19 4 N10 C13 H12 H13 CONECT O20 1 S09 CONECT O21 1 S09 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 O01 CONECT H4 1 C03 CONECT H5 1 O05 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C14 CONECT H9 1 O16 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C19 END HET PV8 34 HETNAM PV8 4-[(5-hydroxy-1,3-dihydro-2H-isoindol-2-yl)sulfonyl]ben HETNAM 2 PV8 zene-1,3-diol FORMUL PV8 C14 H13 N1 O5 S1 RESIDUE PVA 21 CONECT C1 4 C2 N P H1 CONECT C2 4 C1 C3 CM H2 CONECT C3 4 C2 H31 H32 H33 CONECT CM 4 C2 HM1 HM2 HM3 CONECT N 3 C1 HN1 HN2 CONECT P 4 C1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN1 1 N CONECT HN2 1 N CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PVA 21 HETNAM PVA 1-AMINO-2-METHYL-PROPYLPHOSPHONIC ACID FORMUL PVA C4 H12 N1 O3 P1 RESIDUE PVB 55 CONECT N1 2 C2 C6 CONECT C9 4 N9 C11 C10 H9 CONECT N9 3 C9 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT C6 3 N1 C5 N6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT N6 3 C6 C1A H6 CONECT C1A 3 N6 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A CX CONECT C5A 3 C4A CL1 C6A CONECT CL1 1 C5A CONECT C6A 3 C1A C5A H6A CONECT CX 3 C4A OX1 OX2 CONECT OX1 2 CX HX1 CONECT OX2 1 CX CONECT N2 3 C2 C12 H2 CONECT C12 4 N2 C13 C15 H12 CONECT C13 4 C12 C16 C14 H13 CONECT C16 4 C13 H161 H162 H163 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C12 O1 H151 H152 CONECT O1 2 C15 H1 CONECT C11 4 C9 H111 H112 H113 CONECT C10 4 C9 H101 H102 H103 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H2 1 N2 CONECT H6 1 N6 CONECT H2A 1 C2A CONECT H6A 1 C6A CONECT H3A 1 C3A CONECT HX1 1 OX1 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H1 1 O1 END HET PVB 55 HETSYN PVB 2-CHLORO-4-{[2-{[(1R)-1-(HYDROXYMETHYL)-2-METHYLPROPYL] HETSYN 2 PVB AMINO}-9-(1-METHYLETHYL)-9H-PURIN-6-YL]AMINO}BENZOIC AC HETSYN 3 PVB ID HETNAM PVB PURVALANOL B FORMUL PVB C20 H25 Cl1 N6 O3 RESIDUE PVC 70 CONECT CP1 3 OP CP2 O6 CONECT OP 1 CP1 CONECT CP2 4 CP1 CP3 HP21 HP22 CONECT CP3 4 CP2 CP4 HP31 HP32 CONECT CP4 4 CP3 CP5 HP41 HP42 CONECT CP5 4 CP4 CP6 HP51 HP52 CONECT CP6 4 CP5 CP7 HP61 HP62 CONECT CP7 4 CP6 CP8 HP71 HP72 CONECT CP8 4 CP7 CP9 HP81 HP82 CONECT CP9 4 CP8 CPA HP91 HP92 CONECT CPA 4 CP9 CPB HPA1 HPA2 CONECT CPB 4 CPA CPC HPB1 HPB2 CONECT CPC 4 CPB CPD HPC1 HPC2 CONECT CPD 4 CPC CPE HPD1 HPD2 CONECT CC6 4 CC5 O6 HC61 HC62 CONECT CC5 4 CC6 CC4 O5 HC5 CONECT CC4 4 CC5 CC3 O4 HC4 CONECT CC3 3 CC4 CC2 O3 CONECT CC2 3 CC3 CC1 O2 CONECT CC1 3 CC2 OC1 OC2 CONECT O2 2 CC2 H2 CONECT O3 2 CC3 H3 CONECT O4 2 CC4 H4 CONECT O5 2 CC5 H5 CONECT O6 2 CP1 CC6 CONECT OC1 1 CC1 CONECT OC2 2 CC1 HC2 CONECT CPE 4 CPD CPF HPE1 HPE2 CONECT CPF 4 CPE CPG HPF1 HPF2 CONECT CPG 4 CPF HPG1 HPG2 HPG3 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HPA1 1 CPA CONECT HPA2 1 CPA CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HPC1 1 CPC CONECT HPC2 1 CPC CONECT HPD1 1 CPD CONECT HPD2 1 CPD CONECT HC61 1 CC6 CONECT HC62 1 CC6 CONECT HC5 1 CC5 CONECT HC4 1 CC4 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 O4 CONECT H5 1 O5 CONECT HC2 1 OC2 CONECT HPE1 1 CPE CONECT HPE2 1 CPE CONECT HPF1 1 CPF CONECT HPF2 1 CPF CONECT HPG1 1 CPG CONECT HPG2 1 CPG CONECT HPG3 1 CPG END HET PVC 70 HETNAM PVC (2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-E HETNAM 2 PVC NOIC ACID FORMUL PVC C22 H40 O8 RESIDUE PVE 45 CONECT O23 1 C22 CONECT C22 3 O23 O24 C21 CONECT O24 2 C22 H24 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C18 H201 H202 CONECT C18 3 C20 O19 N17 CONECT O19 1 C18 CONECT N17 3 C18 C3 H17 CONECT C3 3 N17 C4 C2 CONECT C4 3 C3 C10 H4 CONECT C10 3 C4 C5 C9 CONECT C5 3 C10 C6 H5 CONECT C6 3 C5 O25 C7 CONECT O25 2 C6 H25 CONECT C7 3 C6 O26 C8 CONECT O26 2 C7 H26 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 N1 CONECT N1 3 C9 C14 C2 CONECT C14 4 N1 C15 C13 H14 CONECT C15 3 C14 O16 OXT CONECT O16 1 C15 CONECT C2 3 C3 N1 N11 CONECT N11 3 C2 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C14 C12 H131 H132 CONECT OXT 2 C15 HOT CONECT H24 1 O24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H17 1 N17 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H25 1 O25 CONECT H26 1 O26 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HOT 1 OXT CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 END HET PVE 45 HETNAM PVE (1S)-1-CARBOXY-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDR HETNAM 2 PVE OXY-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-A]QUINOLIN-11-IUM FORMUL PVE C17 H18 N3 O7 1+ RESIDUE PVG 83 CONECT C32 4 C31 H1 H2 H3 CONECT C31 4 C32 C3 H4 H5 CONECT C3 3 C31 C2 C4 CONECT C2 3 C3 C21 C1 CONECT C21 4 C2 H8 H9 H10 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C4 H11 CONECT C4 4 C3 N1 C5 H12 CONECT C5 4 C4 C6 H13 H14 CONECT C6 3 C5 N2 C7 CONECT N2 3 C6 C9 H15 CONECT C7 3 C6 C41 C8 CONECT C41 4 C7 H16 H17 H18 CONECT C8 3 C7 C51 C9 CONECT C51 4 C8 C52 H19 H20 CONECT C52 4 C51 C53 H21 H22 CONECT C53 3 C52 O55 O54 CONECT O55 2 C53 H23 CONECT O54 1 C53 CONECT C9 3 N2 C8 C10 CONECT C10 3 C9 C11 H24 CONECT C11 3 C10 N3 C12 CONECT N3 2 C11 C14 CONECT C12 3 C11 C61 C13 CONECT C61 4 C12 C62 H27 H28 CONECT C62 4 C61 C63 H29 H30 CONECT C63 3 C62 O65 O64 CONECT O65 1 C63 CONECT O64 2 C63 H31 CONECT C13 3 C12 C71 C14 CONECT C71 4 C13 H32 H33 H34 CONECT C14 3 N3 C13 C15 CONECT C15 3 C14 C16 H35 CONECT C16 3 C15 C17 N4 CONECT C17 3 C16 C81 C18 CONECT C81 4 C17 H37 H38 H39 CONECT C18 3 C17 C91 C19 CONECT C91 4 C18 C92 H40 H41 CONECT C92 4 C91 H42 H43 H44 CONECT C19 3 C18 O19 N4 CONECT O19 1 C19 CONECT N4 3 C16 C19 H6 CONECT H1 1 C32 CONECT H2 1 C32 CONECT H3 1 C32 CONECT H4 1 C31 CONECT H5 1 C31 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 N1 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 N2 CONECT H16 1 C41 CONECT H17 1 C41 CONECT H18 1 C41 CONECT H19 1 C51 CONECT H20 1 C51 CONECT H21 1 C52 CONECT H22 1 C52 CONECT H23 1 O55 CONECT H24 1 C10 CONECT H27 1 C61 CONECT H28 1 C61 CONECT H29 1 C62 CONECT H30 1 C62 CONECT H31 1 O64 CONECT H32 1 C71 CONECT H33 1 C71 CONECT H34 1 C71 CONECT H35 1 C15 CONECT H37 1 C81 CONECT H38 1 C81 CONECT H39 1 C81 CONECT H40 1 C91 CONECT H41 1 C91 CONECT H42 1 C92 CONECT H43 1 C92 CONECT H44 1 C92 CONECT H6 1 N4 END HET PVG 83 HETNAM PVG Phycoviolobilin, green light-absorbing form FORMUL PVG C33 H40 N4 O6 RESIDUE PVH 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OE CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT OE 2 C CM CONECT CM 4 OE HM1 HM2 HM3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET PVH 24 HETNAM PVH HISTIDINE-METHYL-ESTER FORMUL PVH C7 H12 N3 O2 1+ RESIDUE PVL 9 CONECT O2 1 C2 CONECT C2 3 O2 C3 C1 CONECT C3 3 C2 O3 H33 CONECT O3 1 C3 CONECT C1 4 C2 H11 H12 H13 CONECT H33 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET PVL 9 HETNAM PVL PYRUVOYL GROUP FORMUL PVL C3 H4 O2 RESIDUE PVN 83 CONECT C31 4 C32 C3 H31 HXT CONECT C32 4 C31 H321 H322 H323 CONECT C3 3 C31 C2 C4 CONECT C2 3 C3 C21 C1 CONECT C21 4 C2 H211 H212 H213 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C4 HN1 CONECT C4 4 C3 N1 C5 HC4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 3 C5 C7 N2 CONECT C7 3 C6 C41 C8 CONECT C41 4 C7 H411 H412 H413 CONECT N2 3 C6 C9 HN2 CONECT C9 3 N2 C8 C10 CONECT C8 3 C7 C9 C51 CONECT C51 4 C8 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 O54 O55 CONECT O54 2 C53 H54 CONECT O55 1 C53 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 N3 CONECT C12 3 C11 C61 C13 CONECT C61 4 C12 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 3 C62 O64 O65 CONECT O64 1 C63 CONECT O65 2 C63 H65 CONECT N3 2 C11 C14 CONECT C14 3 N3 C13 C15 CONECT C13 3 C12 C14 C71 CONECT C71 4 C13 H711 H712 H713 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 N4 CONECT C17 3 C16 C81 C18 CONECT C81 4 C17 H811 H812 H813 CONECT N4 3 C16 C19 HN4 CONECT C19 3 N4 O19 C18 CONECT O19 1 C19 CONECT C18 3 C17 C19 C91 CONECT C91 4 C18 C92 H911 H912 CONECT C92 4 C91 H921 H922 H923 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HC4 1 C4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN1 1 N1 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HN2 1 N2 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H101 1 C10 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H54 1 O54 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H65 1 O65 CONECT H151 1 C15 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT HN4 1 N4 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H31 1 C31 CONECT H323 1 C32 CONECT HXT 1 C31 END HET PVN 83 HETSYN PVN Phycoviolobilin, bound form HETNAM PVN PHYCOVIOLOBILIN FORMUL PVN C33 H40 N4 O6 RESIDUE PVP 43 CONECT CL 1 C8 CONECT C8 3 CL C9 C7 CONECT C9 3 C8 C16 N3 CONECT C16 4 C9 H1 H2 H3 CONECT N3 2 C9 C6 CONECT C6 3 N3 C5 N2 CONECT C5 3 C6 N23 C4 CONECT N23 2 C5 C1 CONECT C1 3 N23 C2 H4 CONECT C2 3 C1 C3 H5 CONECT C3 3 C2 C4 H6 CONECT C4 3 C5 C3 H7 CONECT N2 2 C6 C7 CONECT C7 3 C8 N2 N4 CONECT N4 3 C7 C13 C10 CONECT C13 4 N4 C12 H8 H9 CONECT C12 4 C13 N5 H10 H11 CONECT N5 3 C12 C11 C14 CONECT C11 4 N5 C10 H13 H14 CONECT C10 4 N4 C11 H15 H16 CONECT C14 4 N5 C15 H17 H18 CONECT C15 4 C14 O1 H19 H20 CONECT O1 2 C15 H21 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 O1 END HET PVP 43 HETNAM PVP 2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl] HETNAM 2 PVP piperazin-1-yl}ethanol FORMUL PVP C16 H20 Cl1 N5 O1 RESIDUE PVS 19 CONECT S 4 O1 O2 C7 C1 CONECT O1 1 S CONECT O2 1 S CONECT C7 3 S H7 C8 CONECT C1 3 S C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT C8 3 C7 H8 H8A CONECT H8 1 C8 CONECT H8A 1 C8 END HET PVS 19 HETSYN PVS Phenyl Vinyl Sulphone HETNAM PVS (ethenylsulfonyl)benzene FORMUL PVS C8 H8 O2 S1 RESIDUE PVW 25 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H31C H32C CONECT C4 4 C3 N5 HA1 HB2 CONECT N5 3 C4 C6 C11 CONECT C6 3 N5 C7 N15 CONECT C7 3 C6 C8 N13 CONECT C8 3 C7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 3 N5 N10 S12 CONECT S12 1 C11 CONECT N13 3 C7 C14 H13 CONECT C14 3 N13 N15 H14 CONECT N15 2 C6 C14 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HA1 1 C4 CONECT HB2 1 C4 CONECT H13 1 N13 CONECT H10 1 N10 CONECT H14 1 C14 END HET PVW 25 HETNAM PVW 3-(2-METHOXYETHYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN HETNAM 2 PVW -6-ONE FORMUL PVW C8 H10 N4 O2 S1 RESIDUE PVX 74 CONECT O 2 CM C4B CONECT P 4 O1P O3P O2P O5D CONECT C1 3 O1 C2A CB1 CONECT N1 2 C2 C6 CONECT O1 1 C1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT C3 3 C2A C3A H3 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 C1D H25 CONECT N7 3 C5 C8 C8A CONECT O7 2 C6A C8A CONECT C8 3 N7 O8 H8 CONECT O8 1 C8 CONECT C9 4 O9 C8A C9A H9 CONECT O9 2 C9 HO9 CONECT CM 4 O HM HMA HMB CONECT O10 2 C11 CA1 CONECT C11 3 O10 O11 CB1 CONECT O11 1 C11 CONECT C1D 4 N6 C2D O4D H1D CONECT O1P 2 P HO1P CONECT C2A 3 C1 C3 H2A CONECT C2D 4 C1D C3' H2D H2DA CONECT O3P 1 P CONECT C3' 4 C2D O3' C4D H3' CONECT O3' 2 C3' HO3' CONECT C3A 3 C3 C4A CB1 CONECT O2P 2 P HO2P CONECT C4A 3 C3A C4B CA1 CONECT C4B 3 O C4A C5B CONECT C4D 4 C3' O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5B 3 C4B C5M H5B CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 P C5D CONECT C5M 3 C5B O6A C9B CONECT C6A 4 O7 O6A C9A H6A CONECT O6A 2 C5M C6A CONECT C8A 4 N7 O7 C9 H8A CONECT C9A 4 C9 C6A C9B H9A CONECT C9B 3 C5M C9A CA1 CONECT CA1 3 O10 C4A C9B CONECT CB1 3 C1 C11 C3A CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT HM 1 CM CONECT HMA 1 CM CONECT HMB 1 CM CONECT H1D 1 C1D CONECT HO1P 1 O1P CONECT H2A 1 C2A CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4D 1 C4D CONECT H5B 1 C5B CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H6A 1 C6A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H25 1 N6 CONECT HO2P 1 O2P END HET PVX 74 HETNAM PVX N-(2-amino-5-{formyl[(6aS,8R,9R,9aR)-9-hydroxy-4-methox HETNAM 2 PVX y-1,11-dioxo-1,6a,8,9,9a,11-hexahydrocyclopenta[c]furo[ HETNAM 3 PVX 3',2':4,5]furo[2,3-h]chromen-8-yl]amino}-6-oxo-1,6-dihy HETNAM 4 PVX dropyrimidin-4-yl)-2-deoxy-5-O-phosphono-beta-D-erythro HETNAM 5 PVX -pentofuranosylamine FORMUL PVX C27 H26 N5 O15 P1 RESIDUE PW1 29 CONECT C6 3 C5 C7 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 F C3 CONECT F 1 C4 CONECT C3 3 C4 C8 O12 CONECT C8 3 C3 C7 F2 CONECT C7 3 C6 C8 C2 CONECT C2 4 C7 N3 H21 H22 CONECT N3 4 C2 H31 H32 H33 CONECT C13 3 C12 C14 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 O12 CONECT C10 3 C11 C9 H10 CONECT O12 2 C3 C11 CONECT C9 3 C10 C14 H9 CONECT F2 1 C8 CONECT C14 3 C13 C9 H14 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H31 1 N3 CONECT H32 1 N3 CONECT H33 1 N3 END HET PW1 29 HETNAM PW1 [2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium FORMUL PW1 C13 H12 F2 N1 O1 1+ RESIDUE PW3 20 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 N03 O10 CONECT N03 3 C02 C04 C08 CONECT C04 4 N03 C05 H04 H04A CONECT C05 4 C04 N06 H05 H05A CONECT N06 3 C05 C07 HN06 CONECT C07 3 N06 C08 O09 CONECT C08 4 N03 C07 H08 H08A CONECT O09 1 C07 CONECT O10 1 C02 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT HN06 1 N06 CONECT H08 1 C08 CONECT H08A 1 C08 END HET PW3 20 HETNAM PW3 4-acetyl-piperazin-2-one FORMUL PW3 C6 H10 N2 O2 RESIDUE PWF 40 CONECT CAA 4 OAP H1 H2 H3 CONECT OAP 2 CAA CAV CONECT CAV 3 OAP CAM CAT CONECT CAM 3 CAV CAS H4 CONECT CAT 3 CAV OAC CAL CONECT OAC 2 CAT H5 CONECT CAL 3 CAT CAK H6 CONECT CAK 3 CAL CAS H7 CONECT CAS 3 CAM CAK CAE CONECT CAE 3 CAS CAD H8 CONECT CAD 3 CAE CAR H10 CONECT CAR 3 CAD OAB OAQ CONECT OAB 1 CAR CONECT OAQ 2 CAR CAN CONECT CAN 4 OAQ CAO H12 H13 CONECT CAO 4 CAN CAU H14 H15 CONECT CAU 3 CAO CAI CAJ CONECT CAI 3 CAU CAG H16 CONECT CAG 3 CAI CAF H17 CONECT CAF 3 CAG CAH H18 CONECT CAH 3 CAF CAJ H19 CONECT CAJ 3 CAU CAH H20 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAM CONECT H5 1 OAC CONECT H6 1 CAL CONECT H7 1 CAK CONECT H8 1 CAE CONECT H10 1 CAD CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAO CONECT H15 1 CAO CONECT H16 1 CAI CONECT H17 1 CAG CONECT H18 1 CAF CONECT H19 1 CAH CONECT H20 1 CAJ END HET PWF 40 HETNAM PWF 2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2- HETNAM 2 PWF enoate FORMUL PWF C18 H18 O4 RESIDUE PWH 34 CONECT CAA 4 CAN H1 H2 H3 CONECT CAN 3 CAA CAB CAH CONECT CAB 4 CAN H4 H5 H6 CONECT CAH 3 CAN CAL H7 CONECT CAL 4 CAH OAM H8 H9 CONECT OAM 2 CAL CAO CONECT CAO 3 OAM OAC CAF CONECT OAC 1 CAO CONECT CAF 3 CAO CAG H10 CONECT CAG 3 CAF CAP H12 CONECT CAP 3 CAG CAK CAI CONECT CAK 3 CAP CAR H14 CONECT CAR 3 CAK OAE CAQ CONECT OAE 2 CAR H15 CONECT CAQ 3 CAR OAD CAJ CONECT OAD 2 CAQ H16 CONECT CAJ 3 CAQ CAI H17 CONECT CAI 3 CAP CAJ H18 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAH CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAF CONECT H12 1 CAG CONECT H14 1 CAK CONECT H15 1 OAE CONECT H16 1 OAD CONECT H17 1 CAJ CONECT H18 1 CAI END HET PWH 34 HETNAM PWH 3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop- HETNAM 2 PWH 2-enoate FORMUL PWH C14 H16 O4 RESIDUE PWK 50 CONECT CAA 4 OAO H1 H2 H3 CONECT OAO 2 CAA CAU CONECT CAU 3 OAO CAK CAS CONECT CAK 3 CAU CAQ H4 CONECT CAS 3 CAU OAE CAI CONECT OAE 2 CAS H5 CONECT CAI 3 CAS CAG H6 CONECT CAG 3 CAI CAQ H7 CONECT CAQ 3 CAK CAG CAM CONECT CAM 4 CAQ CAW H8 H9 CONECT CAW 4 CAM CAC CAX H10 CONECT CAC 4 CAW H11 H12 H13 CONECT CAX 4 CAW CAD CAN H14 CONECT CAD 4 CAX H15 H16 H17 CONECT CAN 4 CAX CAR H18 H19 CONECT CAR 3 CAN CAL CAH CONECT CAL 3 CAR CAV H20 CONECT CAH 3 CAR CAJ H21 CONECT CAJ 3 CAH CAT H22 CONECT CAT 3 CAJ OAF CAV CONECT OAF 2 CAT H23 CONECT CAV 3 CAL CAT OAP CONECT OAP 2 CAV CAB CONECT CAB 4 OAP H24 H25 H26 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 OAE CONECT H6 1 CAI CONECT H7 1 CAG CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAW CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAX CONECT H15 1 CAD CONECT H16 1 CAD CONECT H17 1 CAD CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 CAL CONECT H21 1 CAH CONECT H22 1 CAJ CONECT H23 1 OAF CONECT H24 1 CAB CONECT H25 1 CAB CONECT H26 1 CAB END HET PWK 50 HETSYN PWK Dihydroguaiaretic acid HETNAM PWK 4,4'-[(2R,3R)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxy HETNAM 2 PWK phenol) FORMUL PWK C20 H26 O4 RESIDUE PWZ 59 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 3 C4 C6 H8 CONECT C6 3 C5 C7 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 C12 H12 CONECT C9 4 C8 C10 O5 H13 CONECT C10 4 C9 C11 H14 H15 CONECT O5 2 C9 C21 CONECT C21 4 O5 C11 H16 H17 CONECT C11 4 C10 C21 C12 H18 CONECT C12 4 C8 C11 C13 H19 CONECT C13 3 C12 C14 H20 CONECT C14 3 C13 C15 H21 CONECT C15 4 C14 O3 C16 H22 CONECT O3 2 C15 H23 CONECT C16 4 C15 C17 H24 H25 CONECT C17 4 C16 C18 H26 H27 CONECT C18 4 C17 C19 H28 H29 CONECT C19 4 C18 C20 H30 H31 CONECT C20 4 C19 H32 H33 H34 CONECT H1 1 O2 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H22 1 C15 CONECT H23 1 O3 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C17 CONECT H27 1 C17 CONECT H28 1 C18 CONECT H29 1 C18 CONECT H30 1 C19 CONECT H31 1 C19 CONECT H32 1 C20 CONECT H33 1 C20 CONECT H34 1 C20 END HET PWZ 59 HETNAM PWZ (5E)-7-{(1R,4S,5S,6R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl HETNAM 2 PWZ ]-2-oxabicyclo[2.2.1]hept-6-yl}hept-5-enoic acid FORMUL PWZ C21 H34 O4 RESIDUE PX1 36 CONECT C1 3 C C2 C11 CONECT C 3 C1 O H CONECT O 2 C HA CONECT C2 3 C1 N2 C3 CONECT N2 2 C2 H2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C12 C15 CONECT O5 2 C12 C13 CONECT C6 3 C7 C13 C16 CONECT C7 3 C6 C8 N7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C' C14 CONECT C' 3 C9 O' H9 CONECT O' 1 C' CONECT N10 2 C11 C14 CONECT C11 3 C1 N10 C12 CONECT C12 3 C4 O5 C11 CONECT C13 3 O5 C6 C14 CONECT C14 3 C9 N10 C13 CONECT C15 4 C4 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT N7 3 C7 H7N1 H7N2 CONECT H 1 C CONECT HA 1 O CONECT H2 1 N2 CONECT H8 1 C8 CONECT H9 1 C' CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H7N1 1 N7 CONECT H7N2 1 N7 END HET PX1 36 HETNAM PX1 (1Z)-7-AMINO-1-(HYDROXYMETHYLENE)-2-IMINO-4,6-DIMETHYL- HETNAM 2 PX1 3-OXO-2,3-DIHYDRO-1H-PHENOXAZINE-9-CARBALDEHYDE FORMUL PX1 C16 H13 N3 O4 RESIDUE PX2 88 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 C15 H25 H26 CONECT C15 4 C14 H27 H28 H29 CONECT O7 2 C2 C16 CONECT C16 3 O7 O8 C17 CONECT O8 1 C16 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 C20 H34 H35 CONECT C20 4 C19 C21 H36 H37 CONECT C21 4 C20 C22 H38 H39 CONECT C22 4 C21 C23 H40 H41 CONECT C23 4 C22 C24 H42 H43 CONECT C24 4 C23 C25 H44 H45 CONECT C25 4 C24 C26 H46 H47 CONECT C26 4 C25 C27 H48 H49 CONECT C27 4 C26 H50 H51 H52 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C15 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C27 END HET PX2 88 HETNAM PX2 1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE FORMUL PX2 C27 H52 O8 P1 1- RESIDUE PX3 64 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C11 H3 CONECT C4 3 C2 C14 H4 CONECT C5 3 C8 C15 H5 CONECT C6 3 C9 C13 H6 CONECT C7 3 C10 C13 H7 CONECT C8 3 C5 C16 H8 CONECT C9 3 C6 C18 H9 CONECT C10 3 C7 C18 H10 CONECT C11 3 C3 C14 C21 CONECT C12 3 C15 C17 C22 CONECT C13 3 C6 C7 C24 CONECT C14 3 C4 C11 C26 CONECT C24 4 C13 N32 H241 H242 CONECT C15 3 C5 C12 C27 CONECT C16 3 C8 C17 O37 CONECT C17 3 C12 C16 O38 CONECT C18 3 C9 C10 O39 CONECT C19 3 C20 H191 H192 CONECT C20 3 C19 C28 H20 CONECT C21 3 C11 N32 O35 CONECT C22 3 C12 O34 O36 CONECT C23 4 O37 O38 H231 H232 CONECT C25 4 O39 H251 H252 H253 CONECT C26 4 C14 N33 H261 H262 CONECT C27 4 C15 N33 H271 H272 CONECT C28 4 C20 N33 H281 H282 CONECT N32 3 C24 C21 H32 CONECT N33 3 C26 C27 C28 CONECT O34 2 C22 H34 CONECT O35 1 C21 CONECT O36 1 C22 CONECT O37 2 C16 C23 CONECT O38 2 C17 C23 CONECT O39 2 C18 C25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H32 1 N32 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H34 1 O34 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET PX3 64 HETNAM PX3 5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl- HETNAM 2 PX3 prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic HETNAM 3 PX3 acid FORMUL PX3 C28 H28 N2 O6 RESIDUE PX4 119 CONECT O1 2 P1 H1P CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H5 H6 H7 CONECT C4 4 N1 H8 H9 H10 CONECT C5 4 N1 H11 H12 H13 CONECT O4 2 P1 C6 CONECT C6 4 O4 C7 H14 H15 CONECT C7 4 C6 C8 O7 H16 CONECT C8 4 C7 O5 H17 H18 CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C10 CONECT O6 1 C9 CONECT C10 4 C9 C11 H19 H20 CONECT C11 4 C10 C12 H21 H22 CONECT C12 4 C11 C13 H23 H24 CONECT C13 4 C12 C14 H25 H26 CONECT C14 4 C13 C15 H27 H28 CONECT C15 4 C14 C16 H29 H30 CONECT C16 4 C15 C17 H31 H32 CONECT C17 4 C16 C18 H33 H34 CONECT C18 4 C17 C19 H35 H36 CONECT C19 4 C18 C20 H37 H38 CONECT C20 4 C19 C21 H39 H40 CONECT C21 4 C20 C22 H41 H42 CONECT C22 4 C21 H43 H44 H45 CONECT O7 2 C7 C23 CONECT C23 3 O7 O8 C24 CONECT O8 1 C23 CONECT C24 4 C23 C25 H46 H47 CONECT C25 4 C24 C26 H48 H49 CONECT C26 4 C25 C27 H50 H51 CONECT C27 4 C26 C28 H52 H53 CONECT C28 4 C27 C29 H54 H55 CONECT C29 4 C28 C30 H56 H57 CONECT C30 4 C29 C31 H58 H59 CONECT C31 4 C30 C32 H60 H61 CONECT C32 4 C31 C33 H62 H63 CONECT C33 4 C32 C34 H64 H65 CONECT C34 4 C33 C35 H66 H67 CONECT C35 4 C34 C36 H68 H69 CONECT C36 4 C35 H70 H71 H72 CONECT H1P 1 O1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C17 CONECT H34 1 C17 CONECT H35 1 C18 CONECT H36 1 C18 CONECT H37 1 C19 CONECT H38 1 C19 CONECT H39 1 C20 CONECT H40 1 C20 CONECT H41 1 C21 CONECT H42 1 C21 CONECT H43 1 C22 CONECT H44 1 C22 CONECT H45 1 C22 CONECT H46 1 C24 CONECT H47 1 C24 CONECT H48 1 C25 CONECT H49 1 C25 CONECT H50 1 C26 CONECT H51 1 C26 CONECT H52 1 C27 CONECT H53 1 C27 CONECT H54 1 C28 CONECT H55 1 C28 CONECT H56 1 C29 CONECT H57 1 C29 CONECT H58 1 C30 CONECT H59 1 C30 CONECT H60 1 C31 CONECT H61 1 C31 CONECT H62 1 C32 CONECT H63 1 C32 CONECT H64 1 C33 CONECT H65 1 C33 CONECT H66 1 C34 CONECT H67 1 C34 CONECT H68 1 C35 CONECT H69 1 C35 CONECT H70 1 C36 CONECT H71 1 C36 CONECT H72 1 C36 END HET PX4 119 HETNAM PX4 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE FORMUL PX4 C36 H73 N1 O8 P1 1+ RESIDUE PX5 26 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N9 CONECT C4 3 C3 C5 S7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S7 2 C4 C8 CONECT C8 3 S7 N9 C10 CONECT N9 2 C3 C8 CONECT C10 4 C8 C11 C15 O16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O16 2 C10 HO16 CONECT O17 1 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO16 1 O16 END HET PX5 26 HETSYN PX5 4-(benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dienone HETNAM PX5 4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1 HETNAM 2 PX5 -one FORMUL PX5 C13 H9 N1 O2 S1 RESIDUE PX6 112 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 C15 H25 H26 CONECT C15 4 C14 C16 H27 H28 CONECT C16 4 C15 C17 H29 H30 CONECT C17 4 C16 C18 H31 H32 CONECT C18 4 C17 C19 H33 H34 CONECT C19 4 C18 H35 H36 H37 CONECT O7 2 C2 C20 CONECT C20 3 O7 O8 C21 CONECT O8 1 C20 CONECT C21 4 C20 C22 H38 H39 CONECT C22 4 C21 C23 H40 H41 CONECT C23 4 C22 C24 H42 H43 CONECT C24 4 C23 C25 H44 H45 CONECT C25 4 C24 C26 H46 H47 CONECT C26 4 C25 C27 H48 H49 CONECT C27 4 C26 C28 H50 H51 CONECT C28 4 C27 C29 H52 H53 CONECT C29 4 C28 C30 H54 H55 CONECT C30 4 C29 C31 H56 H57 CONECT C31 4 C30 C32 H58 H59 CONECT C32 4 C31 C33 H60 H61 CONECT C33 4 C32 C34 H62 H63 CONECT C34 4 C33 C35 H64 H65 CONECT C35 4 C34 H66 H67 H68 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C17 CONECT H32 1 C17 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C19 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C28 CONECT H53 1 C28 CONECT H54 1 C29 CONECT H55 1 C29 CONECT H56 1 C30 CONECT H57 1 C30 CONECT H58 1 C31 CONECT H59 1 C31 CONECT H60 1 C32 CONECT H61 1 C32 CONECT H62 1 C33 CONECT H63 1 C33 CONECT H64 1 C34 CONECT H65 1 C34 CONECT H66 1 C35 CONECT H67 1 C35 CONECT H68 1 C35 END HET PX6 112 HETNAM PX6 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE FORMUL PX6 C35 H68 O8 P1 1- RESIDUE PX8 124 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 C15 H25 H26 CONECT C15 4 C14 C16 H27 H28 CONECT C16 4 C15 C17 H29 H30 CONECT C17 4 C16 C18 H31 H32 CONECT C18 4 C17 C19 H33 H34 CONECT C19 4 C18 C20 H35 H36 CONECT C20 4 C19 C21 H37 H38 CONECT C21 4 C20 H39 H40 H41 CONECT O7 2 C2 C22 CONECT C22 3 O7 O8 C23 CONECT O8 1 C22 CONECT C23 4 C22 C24 H42 H43 CONECT C24 4 C23 C25 H44 H45 CONECT C25 4 C24 C26 H46 H47 CONECT C26 4 C25 C27 H48 H49 CONECT C27 4 C26 C28 H50 H51 CONECT C28 4 C27 C29 H52 H53 CONECT C29 4 C28 C30 H54 H55 CONECT C30 4 C29 C31 H56 H57 CONECT C31 4 C30 C32 H58 H59 CONECT C32 4 C31 C33 H60 H61 CONECT C33 4 C32 C34 H62 H63 CONECT C34 4 C33 C35 H64 H65 CONECT C35 4 C34 C36 H66 H67 CONECT C36 4 C35 C37 H68 H69 CONECT C37 4 C36 C38 H70 H71 CONECT C38 4 C37 C39 H72 H73 CONECT C39 4 C38 H74 H75 H76 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C17 CONECT H32 1 C17 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C19 CONECT H36 1 C19 CONECT H37 1 C20 CONECT H38 1 C20 CONECT H39 1 C21 CONECT H40 1 C21 CONECT H41 1 C21 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C28 CONECT H53 1 C28 CONECT H54 1 C29 CONECT H55 1 C29 CONECT H56 1 C30 CONECT H57 1 C30 CONECT H58 1 C31 CONECT H59 1 C31 CONECT H60 1 C32 CONECT H61 1 C32 CONECT H62 1 C33 CONECT H63 1 C33 CONECT H64 1 C34 CONECT H65 1 C34 CONECT H66 1 C35 CONECT H67 1 C35 CONECT H68 1 C36 CONECT H69 1 C36 CONECT H70 1 C37 CONECT H71 1 C37 CONECT H72 1 C38 CONECT H73 1 C38 CONECT H74 1 C39 CONECT H75 1 C39 CONECT H76 1 C39 END HET PX8 124 HETNAM PX8 1,2-DISTEAROYL-SN-GLYCERO-3-PHOSPHATE FORMUL PX8 C39 H76 O8 P1 1- RESIDUE PXA 33 CONECT C1 3 C C2 C11 CONECT C 3 C1 O H CONECT O 1 C CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C12 C15 CONECT O5 2 C12 C13 CONECT C6 3 C7 C13 C16 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C' C14 CONECT C' 3 C9 O' H' CONECT O' 1 C' CONECT N10 2 C11 C14 CONECT C11 3 C1 N10 C12 CONECT C12 3 C4 O5 C11 CONECT C13 3 O5 C6 C14 CONECT C14 3 C9 N10 C13 CONECT C15 4 C4 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT H 1 C CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H7 1 C7 CONECT H' 1 C' CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PXA 33 HETSYN PXA (8-AZA)PHENOXAZINE HETNAM PXA 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-3-OXO(8- HETNAM 2 PXA AZA)PHENOXAZINE FORMUL PXA C15 H11 N3 O4 RESIDUE PXB 44 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C4 H2 H2A CONECT C4 3 C2 O6 N8 CONECT O6 1 C4 CONECT N8 3 C4 S12 HN8 CONECT S12 4 N8 O14 O16 C18 CONECT O14 1 S12 CONECT O16 1 S12 CONECT C18 3 S12 C20 C24 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C31 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT C31 3 C22 C33 C35 CONECT C33 3 C31 O37 C55 CONECT C35 3 C31 N39 C42 CONECT O37 2 C33 N39 CONECT N39 2 C35 O37 CONECT C42 3 C35 C44 C48 CONECT C44 3 C42 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C42 C47 H48 CONECT C55 4 C33 H55 H55A H55B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN8 1 N8 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H55B 1 C55 END HET PXB 44 HETSYN PXB N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}p HETSYN 2 PXB ropanamide HETNAM PXB parecoxib FORMUL PXB C19 H18 N2 O4 S1 RESIDUE PXC 28 CONECT OAA 2 CAM HOAA CONECT OAB 1 CAN CONECT OAC 1 CAM CONECT OAD 2 CAN HOAD CONECT CAE 3 CAG CAI HAE CONECT CAF 3 CAH CAJ HAF CONECT CAG 3 CAE CAO HAG CONECT CAH 3 CAF CAP HAH CONECT CAI 3 CAE CAQ HAI CONECT CAJ 3 CAF CAR HAJ CONECT NAK 2 CAR CAS CONECT NAL 2 CAQ CAT CONECT CAM 3 OAA OAC CAO CONECT CAN 3 OAB OAD CAP CONECT CAO 3 CAG CAM CAS CONECT CAP 3 CAH CAN CAT CONECT CAQ 3 CAI NAL CAS CONECT CAR 3 CAJ NAK CAT CONECT CAS 3 NAK CAO CAQ CONECT CAT 3 NAL CAP CAR CONECT HOAA 1 OAA CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET PXC 28 HETNAM PXC phenazine-1,6-dicarboxylic acid FORMUL PXC C14 H8 N2 O4 RESIDUE PXE 26 CONECT OAA 2 NAB HOAA CONECT NAB 2 OAA CAC CONECT CAC 3 NAB CAD CAH CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF CAK CONECT CAF 3 CAE CAG OAI CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAC CAG CAJ CONECT OAI 1 CAF CONECT CAJ 4 CAH HAJ HAJA HAJB CONECT CAK 4 CAE CAL CAM HAK CONECT CAL 4 CAK HAL HALA HALB CONECT CAM 4 CAK HAM HAMA HAMB CONECT HOAA 1 OAA CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAJB 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HAD 1 CAD CONECT HAG 1 CAG END HET PXE 26 HETSYN PXE (E)-4-(hydroxyimino)-2-isopropyl-5-methylcyclohexa-2,5- HETSYN 2 PXE dienone HETNAM PXE 2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione HETNAM 2 PXE 1-oxime FORMUL PXE C10 H13 N1 O2 RESIDUE PXF 34 CONECT C1 3 C C2 C11 CONECT C 3 C1 O H CONECT O 1 C CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C12 C15 CONECT O5 2 C12 C13 CONECT C6 3 C7 C13 C16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 F8 C9 CONECT F8 1 C8 CONECT C9 3 C8 C' C14 CONECT C' 3 C9 O' H' CONECT O' 1 C' CONECT N10 2 C11 C14 CONECT C11 3 C1 N10 C12 CONECT C12 3 C4 O5 C11 CONECT C13 3 O5 C6 C14 CONECT C14 3 C9 N10 C13 CONECT C15 4 C4 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT H 1 C CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H7 1 C7 CONECT H' 1 C' CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PXF 34 HETSYN PXF 8-FLOURO-PHENOXAZINE HETNAM PXF 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-8-FLUORO HETNAM 2 PXF -3-OXOPHENOXAZINE FORMUL PXF C16 H11 F1 N2 O4 RESIDUE PXG 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C5 3 C6 C5A C4 CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 OP4 H5A1 H5A2 CONECT OP4 2 C5A P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT C4 3 C3 C5 C4A CONECT C4A 4 C4 N9 H4A1 H4A2 CONECT C7 3 C8 O2 O8 CONECT C8 3 C7 C9 C13 CONECT O2 2 C7 HO2 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT O8 1 C7 CONECT N9 3 C4A C10 HN9 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN9 1 N9 END HET PXG 42 HETNAM PXG 3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID FORMUL PXG C15 H17 N2 O7 P1 RESIDUE PXI 75 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 O1 C24 H3 CONECT O1 2 C3 C4 CONECT C4 3 O1 O2 C5 CONECT O2 1 C4 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 4 C5 O3 C16 H7 CONECT O3 2 C7 C8 CONECT C8 4 O3 O4 C15 H8 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 N1 C15 H12 CONECT N1 3 C12 C13 C14 CONECT C13 4 N1 H131 H132 H133 CONECT C14 4 N1 H141 H142 H143 CONECT C15 4 C8 C12 O5 H15 CONECT O5 2 C15 HA CONECT C16 4 C7 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 3 C19 O6 C22 CONECT O6 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C3 C23 C25 H24 CONECT C25 4 C24 H251 H252 H253 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT HA 1 O5 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET PXI 75 HETNAM PXI 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-P HETNAM 2 PXI YRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODOD HETNAM 3 PXI EC-9-ENE-2,8-DIONE FORMUL PXI C25 H43 N1 O6 RESIDUE PXK 29 CONECT S1 3 C2 C5 HS1 CONECT C2 3 S1 C3 C8 CONECT C3 3 C2 N4 N6 CONECT N4 2 C3 C5 CONECT C5 3 S1 N4 H5 CONECT N6 2 C3 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C2 C7 C9 CONECT C9 4 C8 C10 H9 H9A CONECT C10 2 C9 C11 CONECT C11 2 C10 C12 CONECT C12 4 C11 C13 C14 C15 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 H14 H14A H14B CONECT C15 4 C12 H15 H15A H15B CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HS1 1 S1 END HET PXK 29 HETNAM PXK 6-(4,4-dimethylpent-2-yn-1-yl)-1lambda~4~-pyrrolo[2,3-d HETNAM 2 PXK ][1,3]thiazole FORMUL PXK C12 H14 N2 S1 RESIDUE PXL 21 CONECT OP4 2 C5A HP4 CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 C4 O3 CONECT C4 3 C5 C3 C4A CONECT C4A 3 C4 O4A H4A CONECT O4A 1 C4A CONECT O3 2 C3 HO3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT HP4 1 OP4 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT H4A 1 C4A CONECT HO3 1 O3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A END HET PXL 21 HETSYN PXL PYRIDOXAL HETNAM PXL 3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE FORMUL PXL C8 H9 N1 O3 RESIDUE PXM 24 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O5 H5A1 H5A2 CONECT O5 2 C5A HO5 CONECT C6 3 N1 C5 H6 CONECT C4A 4 C4 N4 H4A1 H4A2 CONECT N4 3 C4A HN41 HN42 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HN41 1 N4 CONECT HN42 1 N4 END HET PXM 24 HETSYN PXM PYRIDOXAMINE HETNAM PXM 4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL FORMUL PXM C8 H12 N2 O2 RESIDUE PXN 61 CONECT CAA 4 CAF HAA HAAA HAAB CONECT CAB 4 CAI HAB HABA HABB CONECT CAC 4 OAD CAM HAC HACA CONECT OAD 2 CAC CAE CONECT CAE 4 OAD CAF HAE HAEA CONECT CAF 4 CAA CAE OAG HAF CONECT OAG 2 CAF HOAG CONECT OAH 2 CAI HOAH CONECT CAI 4 CAB OAH CAJ HAI CONECT CAJ 4 CAI OAK HAJ HAJA CONECT OAK 2 CAJ CAL CONECT CAL 4 OAK CAM HAL HALA CONECT CAM 4 CAC CAL CAN CAW CONECT CAN 4 CAM OAO HAN HANA CONECT OAO 2 CAN CAP CONECT CAP 4 OAO CAQ HAP HAPA CONECT CAQ 4 CAP OAR CAX HAQ CONECT OAR 2 CAQ HOAR CONECT OAS 2 CAT HOAS CONECT CAT 4 OAS CAU CAY HAT CONECT CAU 4 CAT OAV HAU HAUA CONECT OAV 2 CAU CAW CONECT CAW 4 CAM OAV HAW HAWA CONECT CAX 4 CAQ HAX HAXA HAXB CONECT CAY 4 CAT HAY HAYA HAYB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HOAR 1 OAR CONECT HOAS 1 OAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY END HET PXN 61 HETSYN PXN PENTAERYTHRITOL PROPOXYLATE (5/4 PO/OH) HETNAM PXN (2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2- HETNAM 2 PXN hydroxypropyl]oxy}methyl)propoxy]propan-2-ol FORMUL PXN C17 H36 O8 RESIDUE PXO 12 CONECT C3 4 C2 H3 H3A H3B CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 N1 H1 CONECT N1 2 C1 O1 CONECT O1 2 N1 HO1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT HO1 1 O1 END HET PXO 12 HETSYN PXO (Z)-propionaldoxime HETNAM PXO (1Z)-propanal oxime FORMUL PXO C3 H7 N1 O1 RESIDUE PXP 28 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 O4A H4A1 H4A2 CONECT O4A 2 C4A HOA4 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT HOA4 1 O4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET PXP 28 HETNAM PXP PYRIDOXINE-5'-PHOSPHATE FORMUL PXP C8 H12 N1 O6 P1 RESIDUE PXS 107 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 C03 H02 H02A CONECT C03 4 C02 C04 H03 H03A CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 C06 H05 H05A CONECT C06 4 C05 C07 H06 H06A CONECT C07 4 C06 C08 H07 H07A CONECT C08 4 C07 C09 H08 H08A CONECT C09 4 C08 C10 H09 H09A CONECT C10 4 C09 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 O17 O39 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 C18 C20 O21 H19 CONECT C20 4 C19 H20 H20A H20B CONECT O21 2 C19 C22 CONECT C22 3 O21 C23 O38 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 H37 H37A H37B CONECT O38 1 C22 CONECT O39 1 C16 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 END HET PXS 107 HETNAM PXS (2S)-propane-1,2-diyl dihexadecanoate FORMUL PXS C35 H68 O4 RESIDUE PXT 129 CONECT C7 4 C8 O3 O2 C6 CONECT C11 4 C12 O4 C10 H11 CONECT O12 2 C36 HO12 CONECT C13 4 C14 C12 H131 H132 CONECT C18 4 C17 C43 C19 O8 CONECT C14 3 C13 C15 O6 CONECT C15 4 C14 O5 C16 H15 CONECT C17 4 C18 C16 H171 H172 CONECT O1 1 C1 CONECT O6 1 C14 CONECT O5 2 C15 C12 CONECT C12 4 C11 C13 O5 C42 CONECT C42 4 C12 H421 H422 H423 CONECT O4 2 C11 HO4 CONECT C10 4 C11 C9 O3 H10 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C7 C9 H81 H82 CONECT O3 2 C7 C10 CONECT O2 2 C7 C3 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 O2 C4 C2 H3 CONECT C2 4 C3 C41 C1 H2 CONECT C41 4 C2 H411 H412 H413 CONECT C1 3 O1 C2 O10 CONECT C16 4 C15 C17 O7 H16 CONECT C43 4 C18 H431 H432 H433 CONECT C19 4 C18 C20 H191 H192 CONECT O8 2 C18 C21 CONECT C21 4 O8 O7 C20 C22 CONECT O7 2 C16 C21 CONECT C20 4 C19 C21 H201 H202 CONECT C22 4 C21 O9 C23 H22 CONECT O9 2 C22 C25 CONECT C25 4 O9 C44 C24 C26 CONECT C44 4 C25 H441 H442 H443 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C22 C24 H231 H232 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C45 C28 H27 CONECT C45 4 C27 H451 H452 H453 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C46 C30 CONECT C46 4 C29 H461 H462 H463 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 4 C31 O11 C33 H32 CONECT O11 2 C32 C35 CONECT C35 4 O11 C34 C36 H35 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C32 C34 O10 H33 CONECT O10 2 C1 C33 CONECT C36 4 O12 C35 O14 C37 CONECT O14 2 C36 C40 CONECT C40 4 O14 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 3 C39 C47 C37 CONECT C47 4 C38 H471 H472 H473 CONECT C37 3 C36 C38 O13 CONECT O13 2 C37 HO13 CONECT H11 1 C11 CONECT HO12 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT HO4 1 O4 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H16 1 C16 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H28 1 C28 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 C33 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT HO13 1 O13 END HET PXT 129 HETNAM PXT PECTENOTOXIN-2 FORMUL PXT C47 H68 O14 RESIDUE PXU 18 CONECT N 3 CA CD H1 CONECT CA 4 N OA CB C CONECT OA 2 CA H3 CONECT CB 4 CA CG H4 H5 CONECT CG 4 CB CD H6 H7 CONECT CD 4 N CG H8 H9 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 N CONECT H3 1 OA CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 CG CONECT H7 1 CG CONECT H8 1 CD CONECT H9 1 CD CONECT OXT 2 C H2 CONECT H2 1 OXT END HET PXU 18 HETNAM PXU 2-hydroxy-L-proline FORMUL PXU C5 H9 N1 O3 RESIDUE PXX 29 CONECT CAA 4 CAM HAA HAAA HAAB CONECT CAM 3 CAA OAB NAL CONECT OAB 1 CAM CONECT NAL 3 CAM CAN HNAL CONECT CAN 3 NAL CAP CAI CONECT CAP 3 CAN CAH CAR CONECT CAH 3 CAP CAD HAH CONECT CAD 3 CAH CAF HAD CONECT CAF 3 CAD NAK HAF CONECT NAK 2 CAF CAR CONECT CAR 3 CAP NAK CAQ CONECT CAQ 3 CAR NAJ CAO CONECT NAJ 2 CAQ CAE CONECT CAE 3 NAJ CAC HAE CONECT CAC 3 CAE CAG HAC CONECT CAG 3 CAC CAO HAG CONECT CAO 3 CAQ CAG CAI CONECT CAI 3 CAN CAO HAI CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAL 1 NAL CONECT HAH 1 CAH CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAI 1 CAI END HET PXX 29 HETNAM PXX N-1,10-phenanthrolin-5-ylacetamide FORMUL PXX C14 H11 N3 O1 RESIDUE PXY 18 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C4' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C1 H1'1 H1'2 H1'3 CONECT C4' 4 C4 H4'1 H4'2 H4'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET PXY 18 HETNAM PXY PARA-XYLENE FORMUL PXY C8 H10 RESIDUE PXZ 34 CONECT C1 3 C C2 C11 CONECT C 3 C1 O H CONECT O 1 C CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C12 C15 CONECT O5 2 C12 C13 CONECT C6 3 C7 C13 C16 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C' C14 CONECT C' 3 C9 O' H' CONECT O' 1 C' CONECT N10 2 C11 C14 CONECT C11 3 C1 N10 C12 CONECT C12 3 C4 O5 C11 CONECT C13 3 O5 C6 C14 CONECT C14 3 C9 N10 C13 CONECT C15 4 C4 H151 H152 H153 CONECT C16 4 C6 H161 H162 H163 CONECT H 1 C CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H' 1 C' CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET PXZ 34 HETSYN PXZ PHENOXAZINE HETNAM PXZ 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-PHENOXAZ HETNAM 2 PXZ IN-3-ONE FORMUL PXZ C16 H12 N2 O4 RESIDUE PY0 15 CONECT C3 4 C2 H31C H32C H33C CONECT C2 4 C3 O3 C1 H2 CONECT O3 2 C2 H3 CONECT C1 4 C2 O1 O2 N CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT N 3 C1 HN1 HN2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H2 1 C2 CONECT H3 1 O3 CONECT H1 1 O1 CONECT HN1 1 N CONECT HN2 1 N END HET PY0 15 HETNAM PY0 (1S,2S)-1-amino-1,2-dihydroxypropan-1-olate FORMUL PY0 C3 H8 N1 O3 1- RESIDUE PY1 33 CONECT C1 3 C2 C5 C8 CONECT C2 3 C1 N3 C10 CONECT N3 2 C2 N4 CONECT N4 3 N3 C5 HN4 CONECT C5 3 C1 N4 H5 CONECT C8 3 C1 C21 C25 CONECT C10 3 C2 N12 C16 CONECT N12 2 C10 C13 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 H16 CONECT C21 3 C8 C22 C28 CONECT C22 3 C21 N23 C31 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C8 C24 H25 CONECT C28 3 C21 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C22 C30 H31 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET PY1 33 HETNAM PY1 4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE FORMUL PY1 C17 H12 N4 RESIDUE PY2 15 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C 4 C3 S H1 H2A CONECT S 2 C HS CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT HS 1 S END HET PY2 15 HETNAM PY2 3-(MERCAPTOMETHYLENE)PYRIDINE FORMUL PY2 C6 H7 N1 S1 RESIDUE PY3 88 CONECT C3 3 C4 C2 N7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT C1 3 C2 N6 H1 CONECT C2 3 C3 C1 H2 CONECT N6 2 C5 C1 CONECT N7 3 C3 C8 HN7 CONECT C8 3 N7 C9 O10 CONECT C9 3 C8 C11 C15 CONECT O10 1 C8 CONECT C11 3 C9 C12 C19 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C9 C14 H15 CONECT C16 3 C14 N17 N18 CONECT N17 2 C16 H17 CONECT N18 3 C16 H181 H182 CONECT C19 4 C11 N20 H191 H192 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 C22 O24 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C25 C29 CONECT O24 1 C21 CONECT C25 3 N23 C26 O48 CONECT C26 3 C25 N27 N31 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 H28 CONECT C29 3 N23 C28 C30 CONECT C30 3 C29 C35 C39 CONECT N31 3 C26 C32 H31 CONECT C32 4 N31 C33 C34 H32 CONECT C33 4 C32 H331 H332 H333 CONECT C34 4 C32 H341 H342 H343 CONECT C35 3 C30 C36 H35 CONECT C36 3 C35 C37 N40 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C41 CONECT C39 3 C30 C38 H39 CONECT N40 3 C36 H401 H402 CONECT C41 3 C38 N42 O46 CONECT N42 3 C41 C43 H42 CONECT C43 4 N42 C44 C47 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 H451 H452 H453 CONECT O46 1 C41 CONECT C47 4 C43 H471 H472 H473 CONECT O48 1 C25 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 N17 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 N20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H28 1 C28 CONECT H31 1 N31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H401 1 N40 CONECT H402 1 N40 CONECT H42 1 N42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET PY3 88 HETNAM PY3 5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-MET HETNAM 2 PY3 HYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-O HETNAM 3 PY3 XOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLB HETNAM 4 PY3 ENZAMIDE FORMUL PY3 C34 H40 N10 O4 RESIDUE PY4 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB HG1 HG2 HG3 CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET PY4 41 HETSYN PY4 VITAMIN B6 COMPLEXED WITH 2-AMINO-BUTYRIC ACID HETNAM PY4 2-[O-PHOSPHONOPYRIDOXYL]-AMINO- BUTYRIC ACID FORMUL PY4 C12 H19 N2 O7 P1 RESIDUE PY5 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG HD1 HD2 HD3 CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET PY5 44 HETSYN PY5 VITAMIN B6 COMPLEXED WITH 2-AMINO-PENTANOIC ACID HETNAM PY5 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-PENTANOIC ACID FORMUL PY5 C13 H21 N2 O7 P1 RESIDUE PY6 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET PY6 47 HETSYN PY6 VITAMIN B6 COMPLEXED WITH 2-AMINO-HEXANOIC ACID HETNAM PY6 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID FORMUL PY6 C14 H23 N2 O7 P1 RESIDUE PY7 15 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 HO8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO8 1 O8 END HET PY7 15 HETSYN PY7 4-PYRIDYLCARBINOL HETNAM PY7 PYRIDIN-4-YLMETHANOL FORMUL PY7 C6 H7 N1 O1 RESIDUE PY8 36 CONECT BR1 1 C1 CONECT C1 3 BR1 C2 C6 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N21 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 N7 CONECT N7 3 C6 C8 H7 CONECT C8 4 N7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 N13 H101 H102 CONECT N13 3 C10 S14 H13 CONECT S14 4 N13 O14 O15 C15 CONECT O14 1 S14 CONECT O15 1 S14 CONECT C15 3 S14 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 N21 CONECT N21 3 C4 C19 H21 CONECT H2 1 C2 CONECT H21 1 N21 CONECT H7 1 N7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 N13 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET PY8 36 HETSYN PY8 1(5)-BROMO-4-THIA-2,5,9-TRIAZA-1(2,4)-PYRIMIDINA-3(1,3) HETSYN 2 PY8 -BENZENACYLCLANONAPHANE-4,4-DIOXIDE HETNAM PY8 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3 HETNAM 2 PY8 ,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXID HETNAM 3 PY8 E FORMUL PY8 C13 H14 Br1 N5 O2 S1 RESIDUE PY9 41 CONECT N1 3 C7 C8 C11 CONECT C4 3 C5 C3 O2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 O1 CONECT C7 3 N1 C1 O3 CONECT C8 4 N1 C12 C9 H8 CONECT C10 4 C9 C11 H10 H10A CONECT C13 3 C14 C12 H13 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 C12 C18 CONECT C14 3 C13 C15 H14 CONECT C2 3 C3 C1 H2 CONECT C16 3 C15 C17 H16 CONECT C3 3 C4 C2 H3 CONECT C1 3 C6 C7 C2 CONECT C12 3 C8 C13 C17 CONECT C9 4 C8 C10 H9 H9A CONECT C11 4 N1 C10 H11 H11A CONECT C18 4 C17 H18 H18A H18B CONECT O3 1 C7 CONECT O2 2 C4 HO2 CONECT O1 2 C6 HO1 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO2 1 O2 CONECT HO1 1 O1 END HET PY9 41 HETNAM PY9 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}ben HETNAM 2 PY9 zene-1,3-diol FORMUL PY9 C18 H19 N1 O3 RESIDUE PYA 33 CONECT C1 3 C2 C1A H1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C4A CONECT C4A 3 N4 C4B C1A CONECT C4B 3 C4A N5 C8A CONECT N5 2 C4B C6 CONECT C6 3 N5 C7 CB CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 C9 CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A H10 CONECT C1A 3 C1 C4A C10 CONECT CB 4 C6 CA HB3 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET PYA 33 HETNAM PYA 3-(1,10-PHENANTHROL-2-YL)-L-ALANINE FORMUL PYA C15 H13 N3 O2 RESIDUE PYB 18 CONECT N 3 CA H HN2 CONECT CA 3 N CB1 CB CONECT CB1 3 CA CG1 HB1 CONECT CB 3 CA NG2 HB CONECT CG1 3 CB1 NG2 C CONECT NG2 3 CB CG1 CD CONECT CD 4 NG2 HD1 HD2 HD3 CONECT C 3 CG1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HB1 1 CB1 CONECT HB 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET PYB 18 HETNAM PYB 4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYLIC ACID FORMUL PYB C6 H8 N2 O2 RESIDUE PYC 12 CONECT O7 1 C1 CONECT O8 1 C1 CONECT C1 3 O7 O8 C2 CONECT C2 3 C1 C3 N6 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 N6 H61 CONECT N6 3 C2 C5 HN6 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C5 CONECT HN6 1 N6 END HET PYC 12 HETNAM PYC PYRROLE-2-CARBOXYLATE FORMUL PYC C5 H4 N1 O2 1- RESIDUE PYD 18 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN41 HN42 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' HC6' CONECT C7' 4 C5' HC71 HC72 HC73 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT HC6' 1 C6' CONECT HC71 1 C7' CONECT HC72 1 C7' CONECT HC73 1 C7' END HET PYD 18 HETNAM PYD 2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE FORMUL PYD C6 H9 N3 RESIDUE PYE 16 CONECT C1 4 C2 O5 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 END HET PYE 16 HETNAM PYE TETRAHYDROPYRAN FORMUL PYE C5 H10 O1 RESIDUE PYF 15 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 C3 O7 H71 H72 CONECT O7 2 C7 HO7 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO7 1 O7 END HET PYF 15 HETSYN PYF PYRIDIN-3-YLMETHANOL HETNAM PYF 3-PYRIDINYLCARBINOL FORMUL PYF C6 H7 N1 O1 RESIDUE PYG 15 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET PYG 15 HETSYN PYG PYROGALLOL HETNAM PYG BENZENE-1,2,3-TRIOL FORMUL PYG C6 H6 O3 RESIDUE PYH 39 CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAP 4 CAA CAJ CAR HAP CONECT CAJ 4 CAP CAF HAJ1 HAJ2 CONECT CAF 3 CAJ NAL HAF CONECT NAL 2 CAF CAR CONECT CAR 4 CAP NAL CAO HAR CONECT CAO 3 CAR OAD NZ CONECT OAD 1 CAO CONECT NZ 3 CAO CE HZ CONECT CE 4 NZ CD HE1 HE2 CONECT CD 4 CE CG HD1 HD2 CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA H HN2 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ 1 NZ CONECT HAR 1 CAR CONECT HAF 1 CAF CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAP 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET PYH 39 HETSYN PYH PYRROLYSINE HETNAM PYH N~6~-{[(2R,3R)-3-METHYL-3,4-DIHYDRO-2H-PYRROL-2-YL]CARB HETNAM 2 PYH ONYL}-L-LYSINE FORMUL PYH C12 H21 N3 O3 RESIDUE PYI 48 CONECT CM2 4 C2A HM21 HM22 HM23 CONECT C2A 3 CM2 N1A N3A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A H6A CONECT C5A 3 C6A C7A C4A CONECT C7A 4 C5A N3 H7A1 H7A2 CONECT N3 3 C7A C2 C4 CONECT C2 3 N3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 CM6 C4 CONECT CM6 4 C5 CM7 HM61 HM62 CONECT CM7 4 CM6 OM7 HM71 HM72 CONECT OM7 2 CM7 PA CONECT PA 4 OM7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C4A 3 C5A N4A N3A CONECT N4A 3 C4A H4A1 H4A2 CONECT N3A 2 C2A C4A CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6A 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H4A1 1 N4A CONECT H4A2 1 N4A END HET PYI 48 HETSYN PYI PYRITHIAMIN PYROPHOSPHATE HETNAM PYI 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDRO HETNAM 2 PYI XY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIU HETNAM 3 PYI M FORMUL PYI C14 H21 N4 O7 P2 1+ RESIDUE PYJ 18 CONECT CB 4 CX CG HCB1 HCB2 CONECT CX 4 CB HCX1 HCX2 HCX3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HCD1 CONECT CD2 3 CG CE2 HCD2 CONECT CE1 3 CD1 CZ HCE1 CONECT CE2 3 CD2 CZ HCE2 CONECT CZ 3 CE1 CE2 HCZ1 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCX1 1 CX CONECT HCX2 1 CX CONECT HCX3 1 CX CONECT HCD1 1 CD1 CONECT HCD2 1 CD2 CONECT HCE1 1 CE1 CONECT HCE2 1 CE2 CONECT HCZ1 1 CZ END HET PYJ 18 HETNAM PYJ PHENYLETHANE FORMUL PYJ C8 H10 RESIDUE PYL 39 CONECT CB2 4 CG2 HB12 HB22 HB32 CONECT CG2 4 CB2 CD2 CA2 HG22 CONECT CD2 4 CG2 CE2 HD32 HD22 CONECT CE2 3 CD2 N2 HE22 CONECT N2 2 CE2 CA2 CONECT CA2 4 CG2 N2 C2 HA2 CONECT C2 3 CA2 O2 NZ CONECT O2 1 C2 CONECT NZ 3 C2 CE HZ CONECT CE 4 NZ CD HE3 HE2 CONECT CD 4 CE CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA H H2 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB3 1 CB CONECT HB2 1 CB CONECT HG3 1 CG CONECT HG2 1 CG CONECT HD3 1 CD CONECT HD2 1 CD CONECT HE3 1 CE CONECT HE2 1 CE CONECT HZ 1 NZ CONECT HA2 1 CA2 CONECT HE22 1 CE2 CONECT HD32 1 CD2 CONECT HD22 1 CD2 CONECT HG22 1 CG2 CONECT HB12 1 CB2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 END HET PYL 39 HETNAM PYL PYRROLYSINE FORMUL PYL C12 H21 N3 O3 RESIDUE PYM 11 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 HN12 HN11 CONECT O1 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 H33 H32 H31 CONECT HN12 1 N1 CONECT HN11 1 N1 CONECT H33 1 C3 CONECT H32 1 C3 CONECT H31 1 C3 END HET PYM 11 HETNAM PYM PYRUVAMIDE FORMUL PYM C3 H5 N1 O2 RESIDUE PYN 67 CONECT C 3 C1 C2 C9 CONECT C1 3 C C12 N CONECT C2 3 C C3 H21 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 N CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 N13 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT C9 3 C C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 N1 CONECT C12 3 C1 C11 H121 CONECT N 2 C1 C4 CONECT N13 3 C6 C14 HN1 CONECT C14 3 N13 C15 O14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N22 H161 H162 CONECT O14 1 C14 CONECT N1 3 C11 C17 HN11 CONECT C17 3 N1 C18 O1 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N27 H191 H192 CONECT O1 1 C17 CONECT C21 4 N22 C24 H211 H212 CONECT N22 3 C16 C21 C23 CONECT C23 4 N22 C25 H231 H232 CONECT C24 4 C21 C25 H241 H242 CONECT C25 4 C23 C24 H251 H252 CONECT C26 4 N27 C29 H261 H262 CONECT N27 3 C19 C26 C28 CONECT C28 4 N27 C30 H281 H282 CONECT C29 4 C26 C30 H291 H292 CONECT C30 4 C28 C29 H301 H302 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT HN1 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN11 1 N1 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 END HET PYN 67 HETNAM PYN 3-PYRROLIDIN-1-YL-N-[6-(3-PYRROLIDIN-1-YL-PROPIONYLAMIN HETNAM 2 PYN O)-ACRIDIN-3-YL]-PROPIONAMIDE FORMUL PYN C27 H33 N5 O2 RESIDUE PYO 33 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT C1' 4 O4' C2' N1 H1' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' C1' O2' H2' CONECT O2' 2 C2' HO2 CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 HC6 CONECT C2 3 N1 O2 N3 CONECT C5 3 C6 C4 HC5 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 HC4 CONECT HOP3 1 OP3 CONECT HOP1 1 OP1 CONECT H5'' 1 C5' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HO3 1 O3' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 END HET PYO 33 HETNAM PYO 1-(BETA-D-RIBOFURANOSYL)-PYRIMIDIN-2-ONE-5'-PHOSPHATE FORMUL PYO C9 H13 N2 O8 P1 RESIDUE PYP 47 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C10 C2' H1' CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C12 H2 CONECT C3 3 C4 C12 H3 CONECT C4 3 C3 C13 H4 CONECT C5 3 C6 C13 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C14 H7 CONECT C8 3 C9 C14 H8 CONECT C9 3 C8 C11 H9 CONECT C10 3 C1' C1 C11 CONECT C11 3 C9 C10 C15 CONECT C12 3 C2 C3 C15 CONECT C13 3 C4 C5 C16 CONECT C14 3 C7 C8 C16 CONECT C15 3 C11 C12 C16 CONECT C16 3 C13 C14 C15 CONECT C2' 4 C1' C3' H2'2 H2'1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H2'2 1 C2' CONECT H2'1 1 C2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT HOP3 1 O3P END HET PYP 47 HETNAM PYP 2'-DEOXYRIBOFURANOSYLPYRENE-5'-MONOPHOSPHATE FORMUL PYP C21 H19 O6 P1 RESIDUE PYQ 24 CONECT C1 3 C2 C14 H11 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C5 N8 CONECT C5 3 C3 C6 C13 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C3 C7 C9 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C2 C11 H121 H122 CONECT C13 3 C5 C14 H131 CONECT C14 3 C1 C13 H141 CONECT H11 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 END HET PYQ 24 HETSYN PYQ 1,2,5,6-TETRAHYDRO-4H-PYRROLO(3,2,1-IJ)QUINOLIN-4-ONE HETNAM PYQ PYROQUILON FORMUL PYQ C11 H11 N1 O1 RESIDUE PYR 10 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 3 C1 O3 C3 CONECT O3 1 C2 CONECT C3 4 C2 H31 H32 H33 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET PYR 10 HETNAM PYR PYRUVIC ACID FORMUL PYR C3 H4 O3 RESIDUE PYS 12 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 S2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT S2 2 C2 HS2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HS2 1 S2 END HET PYS 12 HETNAM PYS 2-PYRIDINETHIOL FORMUL PYS C5 H5 N1 S1 RESIDUE PYT 12 CONECT N 3 CA HN1 HN2 CONECT CA 3 N CB C CONECT CB 3 CA HC1 HC2 CONECT C 3 CA NT O CONECT NT 3 C HT1 HT2 CONECT O 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT HC1 1 CB CONECT HC2 1 CB CONECT HT1 1 NT CONECT HT2 1 NT END HET PYT 12 HETNAM PYT 2-AMINOPROP-2-ENAMIDE FORMUL PYT C3 H6 N2 O1 RESIDUE PYU 25 CONECT N1 3 C7 C8 C2 CONECT C4 3 C6 C1 O3 CONECT C5 3 C9 C3 H5 CONECT C6 3 C4 C9 H6 CONECT C7 3 N1 C10 H7 CONECT C8 3 N1 C11 H8 CONECT C10 3 C7 C11 H10 CONECT C11 3 C8 C10 H11 CONECT C1 3 C4 C3 C2 CONECT C9 3 C5 C6 O4 CONECT C3 3 C5 C1 O2 CONECT C2 3 N1 C1 O1 CONECT O1 1 C2 CONECT O4 2 C9 HO4 CONECT O2 2 C3 HO2 CONECT O3 2 C4 HO3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO4 1 O4 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET PYU 25 HETNAM PYU 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol FORMUL PYU C11 H9 N1 O4 RESIDUE PYV 35 CONECT S 4 N1 O1 O2 C4 CONECT BR 1 C1 CONECT C1 3 BR C2 C6 CONECT N1 3 S C11 HN1 CONECT O1 1 S CONECT C2 3 C1 C3 C10 CONECT N2 2 C12 C13 CONECT O2 1 S CONECT C3 3 C2 C4 C7 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 H10 CONECT C11 4 N1 C12 H11 H11A CONECT C12 3 N2 C11 C16 CONECT C13 3 N2 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 H16 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET PYV 35 HETSYN PYV Pyrabactin HETNAM PYV 4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide FORMUL PYV C16 H13 Br1 N2 O2 S1 RESIDUE PYW 71 CONECT CAO 3 CAK CBF HAO CONECT CAK 3 CAO CAM HAK CONECT CAM 3 CAK NAT HAM CONECT NAT 2 CAM CAQ CONECT CAQ 3 NAT CBF HAQ CONECT CBF 3 CAO CAQ CAS CONECT CAS 4 CBF CBL HAS1 HAS2 CONECT CBL 4 CAS NAV CBK HBL CONECT NAV 3 CBL C HAV CONECT C 3 NAV O CA CONECT O 1 C CONECT CBK 4 CBL OAJ CBJ HBK CONECT OAJ 2 CBK HAJ CONECT CBJ 4 CBK CAD CBD HBJ CONECT CAD 4 CBJ HAD1 HAD2 HAD3 CONECT CBD 3 CBJ OAH OAX CONECT OAH 1 CBD CONECT OAX 2 CBD CBE CONECT CBE 3 OAX CAZ CBA CONECT CAZ 3 CBE CAB CAR CONECT CAB 4 CAZ HAB1 HAB2 HAB3 CONECT CAR 4 CAZ CAA HAR1 HAR2 CONECT CAA 4 CAR HAA1 HAA2 HAA3 CONECT CBA 3 CBE OAE OG1 CONECT OAE 1 CBA CONECT OG1 2 CBA CB CONECT CB 4 OG1 CG2 CA HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CA 4 C CB N HA CONECT N 3 CA CBB H CONECT CBB 3 N OAF CBH CONECT OAF 1 CBB CONECT CBH 3 CBB NAU CBG CONECT NAU 2 CBH CAN CONECT CAN 3 NAU CAL HAN CONECT CAL 3 CAN CAP HAL CONECT CAP 3 CAL CBG HAP CONECT CBG 3 CBH CAP OAI CONECT OAI 2 CBG HAI CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBL 1 CBL CONECT HAV 1 NAV CONECT HBK 1 CBK CONECT HA 1 CA CONECT HAJ 1 OAJ CONECT HBJ 1 CBJ CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H 1 N CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAP 1 CAP CONECT HAI 1 OAI END HET PYW 71 HETNAM PYW Pyridomycin FORMUL PYW C27 H32 N4 O8 RESIDUE PYX 36 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD C1 HE2 HE3 CONECT C1 3 CE C2 C6 CONECT C2 3 C1 N3 HC2 CONECT C6 3 C1 C5 CM6 CONECT N3 2 C2 C4 CONECT C5 3 C6 C4 O5 CONECT CM6 4 C6 N6 HM61 HM62 CONECT C4 3 N3 C5 CM4 CONECT O5 2 C5 HO5 CONECT N6 3 CM6 HN61 HN62 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE2 1 CE CONECT HE3 1 CE CONECT HC2 1 C2 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HO5 1 O5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET PYX 36 HETNAM PYX S-[S-THIOPYRIDOXAMINYL]CYSTEINE FORMUL PYX C11 H17 N3 O3 S2 RESIDUE PYY 34 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C1 C2' H1' CONECT C1 3 C1' C6 C2 CONECT C6 3 C1 C5 H6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3T CONECT O3P 2 P HOP3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT HOP3 1 O3P END HET PYY 34 HETNAM PYY D-RIBOFURANOSYL-BENZENE-5'-MONOPHOSPHATE FORMUL PYY C11 H15 O7 P1 RESIDUE PYZ 9 CONECT N1 3 N2 C5 HN1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 I4 C5 CONECT I4 1 C4 CONECT C5 3 N1 C4 H5 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 END HET PYZ 9 HETNAM PYZ 4-IODOPYRAZOLE FORMUL PYZ C3 H3 I1 N2 RESIDUE PZ1 84 CONECT C1 4 O1 H1C1 H1C2 H1C3 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 H4C1 H4C2 CONECT O2 2 C4 C33 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C20 4 C21 N3 C24 H20 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 H2 CONECT C22 4 N2 C23 H221 H222 CONECT C23 3 C22 N3 O5 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 O6 H241 H242 CONECT O6 2 C24 C14 CONECT C25 3 C26 C30 H25 CONECT C26 3 N3 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O7 CONECT C30 3 C25 C29 H30 CONECT O7 2 C29 C31 CONECT C31 4 O7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 O2 C32 H331 H332 CONECT C34 4 C19 O3 H341 H342 CONECT C9 3 C10 C14 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 4 C11 C13 N1 H112 CONECT C13 3 C12 C14 H13 CONECT C14 3 O6 C9 C13 CONECT C15 3 C11 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N1 H17 CONECT N1 3 C12 C17 C18 CONECT C18 4 N1 C19 H181 H182 CONECT C19 4 C34 C18 H191 H192 CONECT O3 2 C34 H3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H2 1 N2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H112 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H3 1 O3 END HET PZ1 84 HETNAM PZ1 (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL] HETNAM 2 PZ1 OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENY HETNAM 3 PZ1 L)PIPERAZIN-2-ONE FORMUL PZ1 C34 H41 N3 O6 RESIDUE PZ2 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 N5 CONECT N5 2 N4 C6 CONECT C6 3 C1 N5 N8 CONECT C7 3 C1 N9 C27 CONECT N8 3 C6 N9 HN8 CONECT N9 2 C7 N8 CONECT C10 3 C11 C15 O25 CONECT C11 3 C10 C12 BR26 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C27 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C17 C21 C22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 O25 CONECT C21 3 C16 C20 H21 CONECT C22 4 C16 H22 H22A H22B CONECT C23 2 C18 N24 CONECT N24 1 C23 CONECT O25 2 C10 C20 CONECT BR26 1 C11 CONECT C27 4 C7 C13 H27 H27A CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H27 1 C27 CONECT H27A 1 C27 END HET PZ2 41 HETNAM PZ2 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)ph HETNAM 2 PZ2 enoxy]-5-methylbenzonitrile FORMUL PZ2 C20 H14 Br1 N5 O1 RESIDUE PZ3 93 CONECT CAA 4 OBI HAA HAAA HAAB CONECT CAB 4 NCA HAB HABA HABB CONECT OAC 1 CAG CONECT OAD 1 CBL CONECT OAE 1 SCB CONECT OAF 1 SCB CONECT CAG 3 OAC CBO HAG CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAK HAI CONECT CAJ 3 CAH CAL HAJ CONECT CAK 3 CAI CBM HAK CONECT CAL 3 CAJ CBM HAL CONECT CAM 3 CAP CBN HAM CONECT CAN 3 CAQ CBN HAN CONECT CAO 3 CAW CBO HAO CONECT CAP 3 CAM CBQ HAP CONECT CAQ 3 CAN CBQ HAQ CONECT CAR 3 CAU CBP HAR CONECT CAS 3 CAV CBP HAS CONECT CAT 3 CAX CBR HAT CONECT CAU 3 CAR CBS HAU CONECT CAV 3 CAS CBS HAV CONECT CAW 3 CAO CBV HAW CONECT CAX 3 CAT CBW HAX CONECT CAY 3 NBG CBU HAY CONECT CAZ 3 NBG NCA HAZ CONECT CBA 3 CBR CBT HBA CONECT CBB 4 NBH CBM HBB HBBA CONECT CBC 4 CBN CBX HBC HBCA CONECT CBD 4 CBU NBY HBD HBDA CONECT CBE 4 CBT NBZ HBE HBEA CONECT CBF 4 CBX NBY HBF HBFA CONECT NBG 2 CAY CAZ CONECT NBH 3 CBB CBL HNBH CONECT OBI 2 CAA CBP CONECT OBJ 2 CBL CBQ CONECT OBK 2 CBO CBV CONECT CBL 3 OAD NBH OBJ CONECT CBM 3 CAK CAL CBB CONECT CBN 3 CAM CAN CBC CONECT CBO 3 CAG CAO OBK CONECT CBP 3 CAR CAS OBI CONECT CBQ 3 CAP CAQ OBJ CONECT CBR 3 CAT CBA CBV CONECT CBS 3 CAU CAV SCB CONECT CBT 3 CBA CBE CBW CONECT CBU 3 CAY CBD NCA CONECT CBV 3 CAW OBK CBR CONECT CBW 3 CAX CBT NBY CONECT CBX 4 CBC CBF NBZ HBX CONECT NBY 3 CBD CBF CBW CONECT NBZ 3 CBE CBX SCB CONECT NCA 3 CAB CAZ CBU CONECT SCB 4 OAE OAF CBS NBZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HNBH 1 NBH CONECT HBX 1 CBX END HET PZ3 93 HETNAM PZ3 4-({(3R)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sul HETNAM 2 PZ3 fonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-te HETNAM 3 PZ3 trahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzyl HETNAM 4 PZ3 carbamate FORMUL PZ3 C41 H39 N5 O7 S1 RESIDUE PZA 14 CONECT C 3 N1 O C4 CONECT N1 3 C H1 H2 CONECT O 1 C CONECT C1 3 C2 N3 H3 CONECT C2 3 C1 N2 H5 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 H4 CONECT C4 3 C C3 N3 CONECT N3 2 C1 C4 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C1 CONECT H5 1 C2 CONECT H4 1 C3 END HET PZA 14 HETNAM PZA PYRAZINE-2-CARBOXAMIDE FORMUL PZA C5 H5 N3 O1 RESIDUE PZB 32 CONECT CAF 3 CAD CAQ H1 CONECT CAD 3 CAF CAC H2 CONECT CAC 3 CAD CAE H3 CONECT CAE 3 CAC CAG H4 CONECT CAG 3 CAE CAQ H5 CONECT CAQ 3 CAF CAG OAN CONECT OAN 2 CAQ CAR CONECT CAR 3 OAN CAJ CAT CONECT CAJ 3 CAR NAM H6 CONECT NAM 3 CAJ NAL H7 CONECT NAL 2 NAM CAT CONECT CAT 3 CAR NAL CAS CONECT CAS 3 CAT CAI CAP CONECT CAI 3 CAS CAH H8 CONECT CAH 3 CAI CAO H9 CONECT CAO 3 CAH OAA CAK CONECT OAA 2 CAO H10 CONECT CAK 3 CAO CAP H11 CONECT CAP 3 CAS CAK OAB CONECT OAB 2 CAP H12 CONECT H1 1 CAF CONECT H2 1 CAD CONECT H3 1 CAC CONECT H4 1 CAE CONECT H5 1 CAG CONECT H6 1 CAJ CONECT H7 1 NAM CONECT H8 1 CAI CONECT H9 1 CAH CONECT H10 1 OAA CONECT H11 1 CAK CONECT H12 1 OAB END HET PZB 32 HETNAM PZB 4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol FORMUL PZB C15 H12 N2 O3 RESIDUE PZD 51 CONECT C1A 3 C2A C6A O3A CONECT C2A 3 C1A C3A O2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A C7A CONECT C5A 3 C4A C6A N2A CONECT C6A 3 C1A C5A H6A CONECT C7A 3 C4A N1A O1A CONECT N1A 3 C7A C8A C10 CONECT C8A 4 N1A C12 C9A H8A CONECT C10 3 N1A C11 H10 CONECT C11 3 C10 C12 C20 CONECT C12 4 C8A C11 H12 H12A CONECT O1A 1 C7A CONECT C13 3 C14 C18 C19 CONECT C14 3 C13 C15 C22 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C13 C20 H19 CONECT C20 3 C11 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C14 C21 H22 CONECT O2A 2 C2A C23 CONECT C23 4 O2A H23 H23A H23B CONECT O3A 2 C1A C24 CONECT C24 4 O3A H24 H24A H24B CONECT C9A 4 C8A N2A H9A H9AA CONECT N2A 3 C5A C9A HN2A CONECT H8A 1 C8A CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H3A 1 C3A CONECT H6A 1 C6A CONECT H16 1 C16 CONECT H22 1 C22 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H9A 1 C9A CONECT HN2A 1 N2A CONECT H9AA 1 C9A END HET PZD 51 HETNAM PZD (11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetr HETNAM 2 PZD ahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one FORMUL PZD C24 H22 N2 O3 RESIDUE PZE 16 CONECT N7 3 C8 C12 HN7 CONECT C8 4 N7 C9 H8 H8A CONECT C9 4 C8 N10 H9 H9A CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 N7 C11 H12 H12A CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 END HET PZE 16 HETNAM PZE piperazine FORMUL PZE C4 H10 N2 RESIDUE PZF 47 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 O18 CONECT C6 3 C1 C5 H6 CONECT C13 4 C21 C17 C14 H13 CONECT C21 3 C13 C26 C22 CONECT C8 3 N7 N9 H8 CONECT C16 4 C17 N15 H161 H162 CONECT C19 4 O18 H191 H192 H193 CONECT C26 3 C21 C25 H26 CONECT F29 1 C24 CONECT C24 3 F29 C23 C25 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 F27 CONECT F27 1 C22 CONECT C25 3 C26 C24 F28 CONECT F28 1 C25 CONECT C17 4 C13 C16 N20 H17 CONECT N20 3 C17 H201 H202 CONECT N15 3 C16 C14 C12 CONECT C14 4 C13 N15 H141 H142 CONECT C12 3 N15 N7 C11 CONECT N7 2 C8 C12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 N9 C1 CONECT N9 2 C8 C10 CONECT C1 3 C6 C10 C2 CONECT C5 3 C4 C6 H5 CONECT O18 2 C4 C19 CONECT C2 3 N3 C1 H2 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H11 1 C11 CONECT H5 1 C5 CONECT H2 1 C2 END HET PZF 47 HETNAM PZF (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-( HETNAM 2 PZF 2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE FORMUL PZF C20 H18 F3 N5 O1 RESIDUE PZH 17 CONECT N1 3 CB HN11 HN12 CONECT CB 4 N1 CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 BR CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT BR 1 CZ CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET PZH 17 HETSYN PZH 4-BROMOBENZYLAMINE HETNAM PZH 1-(4-BROMOPHENYL)METHANAMINE FORMUL PZH C7 H8 Br1 N1 RESIDUE PZI 20 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 N05 H04 H04A CONECT N05 3 C04 C06 C09 CONECT C06 4 N05 C07 H06 H06A CONECT C07 4 C06 C08 H07 H07A CONECT C08 4 C07 C09 H08 H08A CONECT C09 3 N05 C08 O10 CONECT O10 1 C09 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H06A 1 C06 CONECT H07A 1 C07 END HET PZI 20 HETNAM PZI 2-(2-oxopyrrolidin-1-yl)acetamide FORMUL PZI C6 H10 N2 O2 RESIDUE PZL 38 CONECT N19 1 C16 CONECT C16 2 N19 C13 CONECT C13 3 C16 C12 C14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 CL15 C10 CONECT CL15 1 C11 CONECT C10 3 C11 C9 H10 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 O8 CONECT O8 2 C9 C3 CONECT C3 3 O8 C4 C2 CONECT C4 3 C3 BR17 C1 CONECT BR17 1 C4 CONECT C2 3 C3 F5 C6 CONECT F5 1 C2 CONECT C6 3 C2 C7 C18 CONECT C7 3 C6 C1 H7 CONECT C1 3 C4 C7 H1 CONECT C18 4 C6 C26 H18 H18A CONECT C26 3 C18 N27 C25 CONECT N27 2 C26 N28 CONECT N28 3 N27 C24 HN28 CONECT C24 3 N28 N20 C25 CONECT N20 2 C24 N21 CONECT C25 3 C26 C24 C23 CONECT C23 3 C25 C22 H23 CONECT C22 3 C23 N21 H22 CONECT N21 2 N20 C22 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN28 1 N28 CONECT H23 1 C23 CONECT H22 1 C22 END HET PZL 38 HETNAM PZL 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-yl HETNAM 2 PZL methyl)phenoxy]-5-chlorobenzonitrile FORMUL PZL C19 H10 Br1 Cl1 F1 N5 O1 RESIDUE PZM 21 CONECT N1 3 CB HN11 HN12 CONECT CB 4 N1 CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 O1 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT O1 2 CZ CF1 CONECT CF1 4 O1 HF11 HF12 HF13 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HF11 1 CF1 CONECT HF12 1 CF1 CONECT HF13 1 CF1 END HET PZM 21 HETSYN PZM P-METHOXYBENZYLAMINE HETNAM PZM 1-(4-METHOXYPHENYL)METHANAMINE FORMUL PZM C8 H11 N1 O1 RESIDUE PZN 85 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N1 H61 H62 CONECT N1 3 C6 C7 C8 CONECT C7 4 N1 H71 H72 H73 CONECT C8 4 N1 C9 H81 H82 CONECT C9 3 C8 O1 C10 CONECT O1 1 C9 CONECT C10 4 C9 N2 C11 H10 CONECT N2 3 C10 C13 HN2 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O2 O3 CONECT O2 1 C12 CONECT O3 1 C12 CONECT C13 3 N2 C14 O4 CONECT C14 4 C13 C15 N3 H14 CONECT O4 1 C13 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT N3 3 C14 C24 C17 CONECT C18 3 N4 C17 N5 CONECT N4 2 C18 C19 CONECT C19 3 N4 C24 C20 CONECT C24 3 N3 C19 H24 CONECT C17 3 N3 C18 O5 CONECT O5 1 C17 CONECT C20 4 C19 C23 C21 C22 CONECT C23 4 C20 H231 H232 H233 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT N5 3 C18 C25 HN5 CONECT C25 4 N5 C26 H251 H252 CONECT C26 3 C25 C27 N6 CONECT C27 3 C26 N7 C28 CONECT N7 2 C27 O6 CONECT O6 2 N7 N6 CONECT N6 2 C26 O6 CONECT C28 4 C27 H281 H282 H283 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HN5 1 N5 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET PZN 85 HETNAM PZN 3-(2-{5-TERT-BUTYL-3-[(4-METHYL-FURAZAN-3-YLMETHYL)-AMI HETNAM 2 PZN NO]-2-OXO-2H-PYRAZIN-1-YL}-BUTYRYLAMINO)-5-(HEXYL-METHY HETNAM 3 PZN L-AMINO)-4-OXO-PENTANOIC ACID ANION FORMUL PZN C28 H44 N7 O6 1- RESIDUE PZO 9 CONECT C5 3 C4 N1 HC5 CONECT C4 3 C5 C3 HC4 CONECT C3 3 C4 N2 HC3 CONECT N2 3 C3 N1 HN2 CONECT N1 2 C5 N2 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HC3 1 C3 CONECT HN2 1 N2 END HET PZO 9 HETNAM PZO PYRAZOLE FORMUL PZO C3 H4 N2 RESIDUE PZP 27 CONECT P 4 O1P O2P O3P O4P CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT O1P 2 P HO1P CONECT C2A 4 C2 H2A H2AA H2AB CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT C4A 3 C4 N4A H4A CONECT N4A 2 C4A HN4A CONECT O4P 2 P C5A CONECT C5A 4 C5 O4P H5A H5AA CONECT HO3 1 O3 CONECT H6 1 C6 CONECT HO1P 1 O1P CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT HO2P 1 O2P CONECT H4A 1 C4A CONECT HN4A 1 N4A CONECT H5A 1 C5A CONECT H5AA 1 C5A END HET PZP 27 HETSYN PZP pyridoximine-5'-phosphate HETNAM PZP [5-hydroxy-4-(iminomethyl)-6-methyl-pyridin-3-yl]methyl HETNAM 2 PZP dihydrogen phosphate FORMUL PZP C8 H11 N2 O5 P1 RESIDUE PZQ 47 CONECT C1 3 C4 N1 O1 CONECT C2 4 C3 C13 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C1 C3 C5 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C13 H61 H62 CONECT C7 3 C8 C19 H7 CONECT C8 3 C7 C12 H8 CONECT C9 4 C10 C12 H91 H92 CONECT C10 4 C9 N2 H101 H102 CONECT C11 3 C12 C17 C18 CONECT C12 3 C8 C9 C11 CONECT C13 4 C2 C6 H131 H132 CONECT C14 3 C15 N2 O2 CONECT C15 4 C14 N1 H151 H152 CONECT C16 4 C17 N1 H161 H162 CONECT C17 4 C11 C16 N2 H17 CONECT C18 3 C11 C19 H18 CONECT C19 3 C7 C18 H19 CONECT N1 3 C1 C15 C16 CONECT N2 3 C10 C14 C17 CONECT O1 1 C1 CONECT O2 1 C14 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET PZQ 47 HETNAM PZQ PRAZIQUANTEL FORMUL PZQ C19 H24 N2 O2 RESIDUE PZR 14 CONECT C1 3 C2 N2 H1 CONECT N1 3 N2 C6 HN1 CONECT C2 3 C1 C3 C6 CONECT N2 2 C1 N1 CONECT C3 3 C2 N3 H3 CONECT N3 2 C3 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C2 C5 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET PZR 14 HETNAM PZR 1H-pyrazolo[4,3-c]pyridine FORMUL PZR C6 H5 N3 RESIDUE PZU 22 CONECT C1 4 C2 O5 H1 O1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT H1 1 C1 CONECT O1 2 C1 HO1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO1 1 O1 END HET PZU 22 HETNAM PZU 3,6-dideoxy-alpha-D-ribo-hexopyranose FORMUL PZU C6 H12 O4 RESIDUE PZW 41 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C17 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 O5 C15 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 H5 H6 CONECT C7 3 C6 N8 N14 CONECT N8 2 C7 N9 CONECT N9 3 N8 C10 H7 CONECT C10 3 N9 O11 C12 CONECT O11 1 C10 CONECT C12 4 C10 C13 N14 H8 CONECT C13 4 C12 H9 H10 H11 CONECT N14 3 C7 C12 C15 CONECT C15 3 C4 N14 C16 CONECT C16 3 C15 C17 H12 CONECT C17 3 C2 C16 N18 CONECT N18 3 C17 C19 H13 CONECT C19 4 N18 C20 C22 H14 CONECT C20 4 C19 N21 H15 H16 CONECT N21 3 C20 C22 H17 CONECT C22 4 C19 N21 H19 H20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 N9 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C16 CONECT H13 1 N18 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 N21 CONECT H19 1 C22 CONECT H20 1 C22 END HET PZW 41 HETNAM PZW (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro[1, HETNAM 2 PZW 2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one FORMUL PZW C15 H19 N5 O2 RESIDUE PZX 27 CONECT C7 4 C16 H1 H2 H3 CONECT C16 3 C7 C6 N8 CONECT C6 3 C16 C9 H4 CONECT N8 3 C16 N12 H5 CONECT N12 2 N8 C9 CONECT C9 3 C6 N12 C10 CONECT C10 3 C9 O14 O13 CONECT O14 1 C10 CONECT O13 2 C10 C5 CONECT C5 4 O13 C11 H6 H7 CONECT C11 3 C5 C3 C4 CONECT C3 3 C11 C2 H8 CONECT C2 3 C3 C1 H9 CONECT C1 3 C2 N15 H10 CONECT N15 2 C1 C4 CONECT C4 3 C11 N15 H11 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 N8 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C4 END HET PZX 27 HETNAM PZX pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate FORMUL PZX C11 H11 N3 O2 RESIDUE PZZ 37 CONECT C2 3 C3 N1 H2 CONECT C3 3 C2 C8 C10 CONECT N1 3 C2 C9 HN1 CONECT C4 3 C5 C8 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C9 C14 CONECT C8 3 C3 C4 C9 CONECT C9 3 N1 C7 C8 CONECT C10 4 C3 N11 H101 H102 CONECT N11 3 C10 C12 C13 CONECT C12 4 N11 H121 H122 H123 CONECT C13 4 N11 H131 H132 H133 CONECT C14 4 C7 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 HO17 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO17 1 O17 END HET PZZ 37 HETNAM PZZ 3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL FORMUL PZZ C14 H20 N2 O1 RESIDUE Q00 47 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H25 CONECT C2 4 C1 C10 H3 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H7 CONECT C6 3 C4 C8 H8 CONECT C7 3 C5 C9 H9 CONECT C8 3 C6 C9 H10 CONECT C9 3 C7 C8 H11 CONECT C10 4 C2 N2 H12 H13 CONECT N2 3 C10 C11 H14 CONECT C11 4 N2 C C13 H15 CONECT C 3 C11 O OXT CONECT O 1 C CONECT C13 4 C11 C14 H16 H17 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 H18 CONECT C16 3 C14 C18 H19 CONECT C17 3 C15 C19 H20 CONECT C18 3 C16 C19 H21 CONECT C19 3 C17 C18 H22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H25 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 N2 CONECT H15 1 C11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C19 CONECT HXT 1 OXT CONECT H2 1 N END HET Q00 47 HETNAM Q00 N-[(3S)-3-amino-4-phenylbutyl]-L-phenylalanine FORMUL Q00 C19 H24 N2 O2 RESIDUE Q02 22 CONECT O 2 P H1 CONECT P 4 O O1 O2 C CONECT O1 1 P CONECT O2 2 P H2 CONECT C 4 P N C1 H3 CONECT N 3 C H4 H5 CONECT C1 3 C C6 C2 CONECT C6 3 C1 C5 H7 CONECT C5 3 C6 C4 H8 CONECT C4 3 C5 C3 H9 CONECT C3 3 C4 C2 H10 CONECT C2 3 C1 C3 H11 CONECT H1 1 O CONECT H2 1 O2 CONECT H3 1 C CONECT H4 1 N CONECT H5 1 N CONECT H7 1 C6 CONECT H8 1 C5 CONECT H9 1 C4 CONECT H10 1 C3 CONECT H11 1 C2 END HET Q02 22 HETNAM Q02 [(R)-amino(phenyl)methyl]phosphonic acid FORMUL Q02 C7 H10 N1 O3 P1 RESIDUE Q03 28 CONECT O2 2 P H1 CONECT P 4 O2 O O1 C CONECT O 2 P H2 CONECT O1 1 P CONECT C 4 P N C1 H3 CONECT N 3 C H4 H5 CONECT C1 4 C C6 C2 H7 CONECT C6 4 C1 C5 H8 H9 CONECT C5 4 C6 C4 H10 H11 CONECT C4 4 C5 C3 H12 H13 CONECT C3 4 C4 C2 H14 H15 CONECT C2 4 C1 C3 H16 H17 CONECT H1 1 O2 CONECT H2 1 O CONECT H3 1 C CONECT H4 1 N CONECT H5 1 N CONECT H7 1 C1 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C2 CONECT H17 1 C2 END HET Q03 28 HETNAM Q03 [(R)-amino(cyclohexyl)methyl]phosphonic acid FORMUL Q03 C7 H16 N1 O3 P1 RESIDUE Q04 31 CONECT O 2 P H1 CONECT P 4 O O1 O2 C CONECT O1 2 P H2 CONECT O2 1 P CONECT C 4 P N C1 H3 CONECT N 3 C H4 H5 CONECT C1 4 C C2 H7 H8 CONECT C2 4 C1 C7 C3 H9 CONECT C7 4 C2 C6 H10 H11 CONECT C6 4 C7 C5 H12 H13 CONECT C5 4 C6 C4 H14 H15 CONECT C4 4 C5 C3 H16 H17 CONECT C3 4 C2 C4 H18 H19 CONECT H1 1 O CONECT H2 1 O1 CONECT H3 1 C CONECT H4 1 N CONECT H5 1 N CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C3 CONECT H19 1 C3 END HET Q04 31 HETNAM Q04 [(1R)-1-amino-2-cyclohexylethyl]phosphonic acid FORMUL Q04 C8 H18 N1 O3 P1 RESIDUE Q05 51 CONECT F23 1 C23 CONECT C23 3 F23 C24 C22 CONECT C24 3 C23 C25 H1 CONECT C25 3 C24 C26 H2 CONECT C22 3 C23 C21 H3 CONECT C21 3 C22 C26 C20 CONECT C26 3 C25 C21 H4 CONECT C20 4 C21 C19 H5 H6 CONECT C19 4 C20 N18 H7 H8 CONECT N18 3 C19 C17 H9 CONECT C17 4 N18 C15 H11 H12 CONECT C15 3 C17 C14 C16 CONECT C14 3 C15 C13 H13 CONECT C13 3 C14 C12 H14 CONECT C12 3 C13 C11 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 O09 CONECT O09 2 C11 C08 CONECT C08 4 O09 C06 H17 H18 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H19 H20 CONECT C03 3 C02 C04 H21 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H22 CONECT C07 4 C04 H23 H24 H25 CONECT H1 1 C24 CONECT H2 1 C25 CONECT H3 1 C22 CONECT H4 1 C26 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 N18 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C14 CONECT H14 1 C13 CONECT H15 1 C12 CONECT H16 1 C16 CONECT H17 1 C08 CONECT H18 1 C08 CONECT H19 1 N02 CONECT H20 1 N02 CONECT H21 1 C03 CONECT H22 1 C05 CONECT H23 1 C07 CONECT H24 1 C07 CONECT H25 1 C07 END HET Q05 51 HETNAM Q05 6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]m HETNAM 2 Q05 ethyl}-4-methylpyridin-2-amine FORMUL Q05 C22 H24 F1 N3 O1 RESIDUE Q06 31 CONECT O2 2 P H1 CONECT P 4 O2 O O1 C CONECT O 1 P CONECT O1 2 P H3 CONECT C 4 P N C1 H4 CONECT N 3 C H5 H6 CONECT C1 4 C C2 H8 H2 CONECT C2 4 C1 C3 H9 H10 CONECT C3 4 C2 C7 C4 H11 CONECT C7 4 C3 C6 H12 H13 CONECT C6 4 C7 C5 H14 H15 CONECT C5 4 C6 C4 H16 H17 CONECT C4 4 C3 C5 H18 H19 CONECT H1 1 O2 CONECT H3 1 O1 CONECT H4 1 C CONECT H5 1 N CONECT H6 1 N CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 C4 CONECT H19 1 C4 CONECT H2 1 C1 END HET Q06 31 HETNAM Q06 [(1R)-1-amino-3-cyclopentylpropyl]phosphonic acid FORMUL Q06 C8 H18 N1 O3 P1 RESIDUE Q07 27 CONECT O2 2 P H1 CONECT P 4 O2 O O1 C5 CONECT O 2 P H2 CONECT O1 1 P CONECT C5 4 P N C3 H3 CONECT N 3 C5 H4 H5 CONECT C3 4 C5 C4 C2 H7 CONECT C4 4 C3 H8 H9 H10 CONECT C2 4 C3 C1 H11 H12 CONECT C1 4 C2 C H13 H14 CONECT C 4 C1 H15 H16 H17 CONECT H1 1 O2 CONECT H2 1 O CONECT H3 1 C5 CONECT H4 1 N CONECT H5 1 N CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C END HET Q07 27 HETNAM Q07 [(1R,2S)-1-amino-2-methylpentyl]phosphonic acid FORMUL Q07 C6 H16 N1 O3 P1 RESIDUE Q08 33 CONECT O2 2 P H1 CONECT P 4 O2 O O1 C7 CONECT O 2 P H2 CONECT O1 1 P CONECT C7 4 P N C3 H3 CONECT N 3 C7 H4 H5 CONECT C3 4 C7 C4 C2 H7 CONECT C4 4 C3 C5 H8 H9 CONECT C5 4 C4 C6 H10 H11 CONECT C6 4 C5 H12 H13 H14 CONECT C2 4 C3 C1 H15 H16 CONECT C1 4 C2 C H17 H18 CONECT C 4 C1 H19 H20 H21 CONECT H1 1 O2 CONECT H2 1 O CONECT H3 1 C7 CONECT H4 1 N CONECT H5 1 N CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 C2 CONECT H16 1 C2 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 C CONECT H20 1 C CONECT H21 1 C END HET Q08 33 HETNAM Q08 [(1R)-1-amino-2-propylpentyl]phosphonic acid FORMUL Q08 C8 H20 N1 O3 P1 RESIDUE Q0B 52 CONECT CL 1 C15 CONECT C15 3 CL C16 C14 CONECT C16 3 C15 C17 H1 CONECT C17 3 C16 C18 H2 CONECT C18 3 C17 C19 H3 CONECT C19 3 C18 C14 H4 CONECT C14 3 C15 C19 N11 CONECT N11 3 C14 C10 C12 CONECT C10 3 N11 N21 C9 CONECT N21 3 C10 H5 H6 CONECT C12 3 N11 C8 N13 CONECT C8 3 C12 N7 C9 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 C1 H7 CONECT C1 3 C6 C2 H8 CONECT C2 3 C1 C3 H9 CONECT C3 3 C2 C4 H10 CONECT C4 3 C5 C3 N13 CONECT N13 2 C12 C4 CONECT C9 3 C10 C8 C22 CONECT C22 3 C9 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C35 H11 CONECT C35 4 N24 C36 H12 H13 CONECT C36 4 C35 C37 H14 H15 CONECT C37 4 C36 O38 H16 H17 CONECT O38 2 C37 C39 CONECT C39 4 O38 C40 H18 H19 CONECT C40 4 C39 H20 H21 H22 CONECT H1 1 C16 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C19 CONECT H5 1 N21 CONECT H6 1 N21 CONECT H7 1 C6 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 N24 CONECT H12 1 C35 CONECT H13 1 C35 CONECT H14 1 C36 CONECT H15 1 C36 CONECT H16 1 C37 CONECT H17 1 C37 CONECT H18 1 C39 CONECT H19 1 C39 CONECT H20 1 C40 CONECT H21 1 C40 CONECT H22 1 C40 END HET Q0B 52 HETNAM Q0B 2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrol HETNAM 2 Q0B o[2,3-b]quinoxaline-3-carboxamide FORMUL Q0B C22 H22 Cl1 N5 O2 RESIDUE Q0K 30 CONECT CAA 4 CAL HAA HAAA HAAB CONECT NAB 3 CAM HNAB HNAA CONECT OAC 1 CAP CONECT CAD 3 CAF CAL HAD CONECT CAE 3 CAG CAL HAE CONECT CAF 3 CAD CAN HAF CONECT CAG 3 CAE CAN HAG CONECT CAH 3 NAJ CAO HAH CONECT NAI 2 CAM CAQ CONECT NAJ 3 CAH CAQ HNAJ CONECT NAK 3 CAM CAP HNAK CONECT CAL 3 CAA CAD CAE CONECT CAM 3 NAB NAI NAK CONECT CAN 3 CAF CAG CAO CONECT CAO 3 CAH CAN CAR CONECT CAP 3 OAC NAK CAR CONECT CAQ 3 NAI NAJ CAR CONECT CAR 3 CAO CAP CAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HNAJ 1 NAJ CONECT HNAK 1 NAK END HET Q0K 30 HETNAM Q0K 2-amino-5-(p-tolyl)-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-on HETNAM 2 Q0K e FORMUL Q0K C13 H12 N4 O1 RESIDUE Q10 42 CONECT N14 3 C13 H1 H2 CONECT C13 4 N14 C12 H4 H5 CONECT C12 4 C13 C11 H6 H7 CONECT C11 4 C12 O10 H8 H9 CONECT O10 2 C11 C25 CONECT C25 3 O10 C24 C26 CONECT C24 3 C25 C23 H10 CONECT C23 3 C24 C22 H11 CONECT C22 3 C23 C21 H12 CONECT C26 3 C25 C21 H13 CONECT C21 3 C22 C26 O09 CONECT O09 2 C21 C08 CONECT C08 4 O09 C06 H14 H15 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H16 H17 CONECT C03 3 C02 C04 H18 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H19 CONECT C07 4 C04 H20 H21 H22 CONECT H1 1 N14 CONECT H2 1 N14 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C24 CONECT H11 1 C23 CONECT H12 1 C22 CONECT H13 1 C26 CONECT H14 1 C08 CONECT H15 1 C08 CONECT H16 1 N02 CONECT H17 1 N02 CONECT H18 1 C03 CONECT H19 1 C05 CONECT H20 1 C07 CONECT H21 1 C07 CONECT H22 1 C07 END HET Q10 42 HETNAM Q10 6-{[3-(3-aminopropoxy)phenoxy]methyl}-4-methylpyridin-2 HETNAM 2 Q10 -amine FORMUL Q10 C16 H21 N3 O2 RESIDUE Q11 34 CONECT C1 3 N2 C6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N12 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C7 CONECT C6 3 C1 C5 C10 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C6 C9 H10 CONECT N11 3 C1 HN11 HN1A CONECT N12 3 C3 HN12 HN1B CONECT C13 3 C8 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 O19 CONECT O19 2 C18 C20 CONECT C20 4 O19 H20 H20A H20B CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET Q11 34 HETNAM Q11 7-(2-methoxyphenyl)quinazoline-2,4-diamine FORMUL Q11 C15 H14 N4 O1 RESIDUE Q12 41 CONECT C1 3 N2 C6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N12 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 C14 CONECT C10 3 C5 C9 H10 CONECT N11 3 C1 HN11 HN1A CONECT N12 3 C3 HN12 HN1B CONECT C13 4 C8 H13 H13A H13B CONECT C14 3 C9 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O22 CONECT C18 3 C17 C19 O20 CONECT C19 3 C14 C18 H19 CONECT O20 2 C18 C21 CONECT C21 4 O20 H21 H21A H21B CONECT O22 2 C17 C23 CONECT C23 4 O22 H23 H23A H23B CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET Q12 41 HETNAM Q12 7-(3,4-dimethoxyphenyl)-6-methylquinazoline-2,4-diamine FORMUL Q12 C17 H18 N4 O2 RESIDUE Q13 52 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C16 CONECT C16 4 C26 O15 H8 H9 CONECT O15 2 C16 C13 CONECT C13 4 O15 C14 C11 H10 CONECT C14 4 C13 H11 H12 H13 CONECT C11 4 C13 N12 C10 H14 CONECT N12 3 C11 H15 H16 CONECT C10 4 C11 O09 H18 H19 CONECT O09 2 C10 C08 CONECT C08 4 O09 C06 H20 H21 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H22 H23 CONECT C03 3 C02 C04 H24 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H25 CONECT C07 4 C04 H26 H27 H28 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C11 CONECT H15 1 N12 CONECT H16 1 N12 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C08 CONECT H21 1 C08 CONECT H22 1 N02 CONECT H23 1 N02 CONECT H24 1 C03 CONECT H25 1 C05 CONECT H26 1 C07 CONECT H27 1 C07 CONECT H28 1 C07 END HET Q13 52 HETNAM Q13 6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediy HETNAM 2 Q13 l)}bis(4-methylpyridin-2-amine) FORMUL Q13 C18 H27 N5 O2 RESIDUE Q14 52 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C28 CONECT C28 4 C26 O29 H8 H9 CONECT O29 2 C28 C12 CONECT C12 4 O29 C13 C11 H10 CONECT C13 4 C12 N14 H11 H12 CONECT N14 3 C13 H13 H14 CONECT C11 4 C12 C10 H16 H17 CONECT C10 4 C11 O09 H18 H19 CONECT O09 2 C10 C08 CONECT C08 4 O09 C06 H20 H21 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H22 H23 CONECT C03 3 C02 C04 H24 CONECT C05 3 C06 C04 H25 CONECT C04 3 C03 C05 C07 CONECT C07 4 C04 H26 H27 H28 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 N14 CONECT H14 1 N14 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C08 CONECT H21 1 C08 CONECT H22 1 N02 CONECT H23 1 N02 CONECT H24 1 C03 CONECT H25 1 C05 CONECT H26 1 C07 CONECT H27 1 C07 CONECT H28 1 C07 END HET Q14 52 HETNAM Q14 6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)meth HETNAM 2 Q14 oxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine FORMUL Q14 C18 H27 N5 O2 RESIDUE Q15 49 CONECT N02 3 C02 H1 H2 CONECT C02 3 N02 C03 N01 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C07 C05 CONECT C07 4 C04 H4 H5 H6 CONECT N01 2 C02 C06 CONECT C06 3 N01 C05 C08 CONECT C05 3 C04 C06 H7 CONECT C08 4 C06 O09 H8 H9 CONECT O09 2 C08 C11 CONECT C11 3 O09 C16 C12 CONECT C16 3 C11 C15 H10 CONECT C15 3 C16 C14 O28 CONECT C14 3 C15 C13 H11 CONECT C13 3 C14 C12 H12 CONECT C12 3 C11 C13 H13 CONECT O28 2 C15 C27 CONECT C27 4 O28 C24 H14 H15 CONECT C24 4 C27 C23 C25 H16 CONECT C23 4 C24 C22 H17 H18 CONECT C22 4 C23 N21 H19 H20 CONECT N21 3 C22 C26 H21 CONECT C26 4 N21 C25 H23 H24 CONECT C25 4 C24 C26 H25 H26 CONECT H1 1 N02 CONECT H2 1 N02 CONECT H3 1 C03 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C05 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C16 CONECT H11 1 C14 CONECT H12 1 C13 CONECT H13 1 C12 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C24 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 N21 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C25 CONECT H26 1 C25 END HET Q15 49 HETNAM Q15 4-methyl-6-{[3-(piperidin-4-ylmethoxy)phenoxy]methyl}py HETNAM 2 Q15 ridin-2-amine FORMUL Q15 C19 H25 N3 O2 RESIDUE Q16 53 CONECT N22 3 C22 H221 H222 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H271 H272 H273 CONECT C25 3 C24 C26 H25 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C12 CONECT C12 4 C26 O11 H121 H122 CONECT O11 2 C12 C4' CONECT C2' 4 N1' C3' C10 H2' CONECT C5' 4 N1' C4' H5'1 H5'2 CONECT N1' 3 C2' C5' H1' CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C10 4 C2' O09 H101 H102 CONECT C4' 4 O11 C5' C3' H4' CONECT O09 2 C10 C08 CONECT C08 4 O09 C06 H081 H082 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H021 H022 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H05 CONECT C07 4 C04 H071 H072 H073 CONECT H021 1 N02 CONECT H022 1 N02 CONECT H03 1 C03 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H073 1 C07 CONECT H05 1 C05 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2' 1 C2' CONECT H1' 1 N1' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H121 1 C12 CONECT H122 1 C12 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H23 1 C23 CONECT H221 1 N22 CONECT H222 1 N22 END HET Q16 53 HETNAM Q16 6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy HETNAM 2 Q16 )methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-a HETNAM 3 Q16 mine FORMUL Q16 C19 H27 N5 O2 RESIDUE Q17 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 HO7 CONECT C8 3 C5 N9 N13 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 N18 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 N13 C14 CONECT N13 2 C8 C12 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 H17 CONECT N18 3 C10 C19 HN18 CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C21 HN22 HN2A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN22 1 N22 CONECT HN2A 1 N22 END HET Q17 40 HETNAM Q17 2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol FORMUL Q17 C17 H18 N4 O1 RESIDUE Q18 53 CONECT C1 4 C2 C7 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 C8 CONECT C5 4 N4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C1 C6 H7 H7A CONECT C8 4 N4 C9 H8 H8A CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 O15 CONECT C11 3 C10 C12 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 O29 CONECT O15 2 C10 C16 CONECT C16 3 O15 C17 C18 CONECT C17 3 C11 C16 O28 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 N22 C27 CONECT N22 3 C21 C23 HN22 CONECT C23 3 C19 N22 H23 CONECT C24 3 C20 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C21 C26 H27 CONECT O28 1 C17 CONECT O29 2 C14 HO29 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO29 1 O29 END HET Q18 53 HETNAM Q18 (2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylme HETNAM 2 Q18 thylidene)-1-benzofuran-3(2H)-one FORMUL Q18 C24 H24 N2 O3 RESIDUE Q19 38 CONECT C1 3 N2 C6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N12 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C7 CONECT C6 3 C1 C5 C10 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 3 C8 C10 C13 CONECT C10 3 C6 C9 H10 CONECT N11 3 C1 HN11 HN1A CONECT N12 3 C3 HN12 HN1B CONECT C13 4 C9 H13 H13A H13B CONECT C14 3 C8 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 3 C18 O21 C22 CONECT O21 1 C20 CONECT C22 4 C20 H22 H22A H22B CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET Q19 38 HETNAM Q19 1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethano HETNAM 2 Q19 ne FORMUL Q19 C17 H16 N4 O1 RESIDUE Q1A 53 CONECT N1 2 C07 O1 CONECT C10 3 C09 C11 H1 CONECT C13 3 C12 C14 H2 CONECT C15 3 C12 C16 C1 CONECT C17 3 C16 C18 H3 CONECT C20 3 C19 N03 N04 CONECT C21 3 C22 N04 H4 CONECT C22 3 C21 C1 H5 CONECT C01 4 C02 H6 H7 H8 CONECT C02 4 C01 C03 C04 C05 CONECT C03 4 C02 H9 H10 H11 CONECT C04 4 C02 H12 H13 H14 CONECT C05 3 C02 C06 O1 CONECT C06 3 C05 C07 H15 CONECT C07 3 N1 C06 N01 CONECT N01 3 C07 C08 H16 CONECT C08 3 N01 O01 N02 CONECT O01 1 C08 CONECT N02 3 C08 C09 H17 CONECT C09 3 C10 N02 C14 CONECT C11 3 C10 C12 H18 CONECT C12 3 C13 C15 C11 CONECT C14 3 C13 C09 H19 CONECT C16 3 C15 C17 H20 CONECT C18 3 C17 C19 H21 CONECT C19 3 C20 C18 C1 CONECT N03 3 C20 H22 H23 CONECT N04 2 C20 C21 CONECT C1 3 C15 C22 C19 CONECT O1 2 N1 C05 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C17 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C01 CONECT H7 1 C01 CONECT H8 1 C01 CONECT H9 1 C03 CONECT H10 1 C03 CONECT H11 1 C03 CONECT H12 1 C04 CONECT H13 1 C04 CONECT H14 1 C04 CONECT H15 1 C06 CONECT H16 1 N01 CONECT H17 1 N02 CONECT H18 1 C11 CONECT H19 1 C14 CONECT H20 1 C16 CONECT H21 1 C18 CONECT H22 1 N03 CONECT H23 1 N03 END HET Q1A 53 HETNAM Q1A 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1 HETNAM 2 Q1A ,2-oxazol-3-yl)urea FORMUL Q1A C23 H23 N5 O2 RESIDUE Q20 42 CONECT C1 3 N2 C6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N12 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 C14 CONECT C10 3 C5 C9 H10 CONECT N11 3 C1 HN11 HN1A CONECT N12 3 C3 HN12 HN1B CONECT C13 4 C8 H13 H13A H13B CONECT C14 3 C9 C15 C19 CONECT C15 3 C14 C16 O20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C14 C18 H19 CONECT O20 2 C15 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT C23 3 C18 O24 H23 CONECT O24 1 C23 CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 END HET Q20 42 HETNAM Q20 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzald HETNAM 2 Q20 ehyde FORMUL Q20 C18 H18 N4 O2 RESIDUE Q21 50 CONECT O2 1 C13 CONECT C13 3 O2 C14 N3 CONECT C14 4 C13 C15 O3 H1 CONECT C15 4 C14 H2 H3 H4 CONECT O3 2 C14 C16 CONECT C16 3 O3 C17 C21 CONECT C17 3 C16 C18 H5 CONECT C18 3 C17 C19 H6 CONECT C19 3 C18 C20 H7 CONECT C21 3 C16 C46 C20 CONECT C46 3 C21 C45 H8 CONECT C45 3 C46 C44 H9 CONECT C44 3 C45 C43 H10 CONECT C43 3 C44 C20 H11 CONECT C20 3 C19 C21 C43 CONECT N3 3 C13 C10 H12 CONECT C10 3 N3 C11 C9 CONECT C11 3 C10 C12 H13 CONECT C12 3 C11 C7 H14 CONECT C7 3 C12 C8 O1 CONECT C8 3 C7 C9 N1 CONECT C9 3 C10 C8 H15 CONECT O1 2 C7 C1 CONECT C1 3 O1 N1 C2 CONECT N1 2 C8 C1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 H16 CONECT C4 3 C3 N2 H17 CONECT N2 2 C4 C5 CONECT C5 3 N2 C6 H18 CONECT C6 3 C2 C5 H19 CONECT H1 1 C14 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C17 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C46 CONECT H9 1 C45 CONECT H10 1 C44 CONECT H11 1 C43 CONECT H12 1 N3 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C9 CONECT H16 1 C3 CONECT H17 1 C4 CONECT H18 1 C5 CONECT H19 1 C6 END HET Q21 50 HETNAM Q21 (2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-ben HETNAM 2 Q21 zoxazol-5-yl]propanamide FORMUL Q21 C25 H19 N3 O3 RESIDUE Q22 48 CONECT C7' 3 N8' C6' H7' CONECT N8' 2 C7' C8 CONECT C8 3 N8' N1' C4 CONECT N1' 2 C8 C2' CONECT C2' 3 N1' N2' N3' CONECT N2' 3 C2' HN2' HN2A CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C4 CONECT N4' 3 C4' HN4' HN4A CONECT C4 3 C8 C4' N5' CONECT N5' 2 C4 C6' CONECT C6' 3 C7' N5' C9' CONECT C9' 4 C6' N'0 H9' H9'A CONECT N'0 3 C9' C'0 C7 CONECT C'0 4 N'0 C'1 C'5 H'0 CONECT C'1 3 C'0 C'2 H'1 CONECT C'2 3 C'1 C'3 H'2 CONECT C'3 4 C'2 C'4 H'3 H'3A CONECT C'4 3 C'3 C'5 H'4 CONECT C'5 3 C'0 C'4 C'6 CONECT C'6 3 C'5 C6 H19 CONECT C6 3 C'6 C'7 H6 CONECT C'7 3 C6 C'8 C7 CONECT C'8 3 C'7 C'9 H'8 CONECT C7 3 N'0 C'7 C9 CONECT C9 3 C7 C11 H9 CONECT C11 3 C9 C'9 H11 CONECT C'9 3 C'8 C11 O1 CONECT O1 2 C'9 HO1 CONECT H7' 1 C7' CONECT HN2' 1 N2' CONECT HN2A 1 N2' CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H9' 1 C9' CONECT H9'A 1 C9' CONECT H'0 1 C'0 CONECT H'1 1 C'1 CONECT H'2 1 C'2 CONECT H'3 1 C'3 CONECT H'3A 1 C'3 CONECT H'4 1 C'4 CONECT H6 1 C6 CONECT H'8 1 C'8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HO1 1 O1 CONECT H19 1 C'6 END HET Q22 48 HETNAM Q22 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro HETNAM 2 Q22 -2H-dibenzo[b,f]azepin-8-ol FORMUL Q22 C21 H19 N7 O1 RESIDUE Q23 27 CONECT C1 4 S1 C4 H1 H1A CONECT O1 1 S1 CONECT S1 4 C1 O1 C2 O2 CONECT C2 3 S1 C3 H2 CONECT O2 1 S1 CONECT S2 4 O3 O4 C5 O5 CONECT C3 3 C2 C4 H3 CONECT O3 2 S2 C4 CONECT C4 4 C1 C3 O3 H4 CONECT O4 1 S2 CONECT C5 3 S2 C6 C10 CONECT O5 1 S2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 END HET Q23 27 HETNAM Q23 (3R)-1,1-dioxido-2,3-dihydrothiophen-3-yl benzenesulfon HETNAM 2 Q23 ate FORMUL Q23 C10 H10 O5 S2 RESIDUE Q24 20 CONECT N1 2 C2 C8A CONECT C2 3 N1 N3 NA2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A NA4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT NA2 3 C2 HNA2 HNAA CONECT NA4 3 C4 HNA4 HNAB CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HNA4 1 NA4 CONECT HNAB 1 NA4 END HET Q24 20 HETNAM Q24 quinazoline-2,4-diamine FORMUL Q24 C8 H8 N4 RESIDUE Q26 55 CONECT C1 3 N2 C6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N12 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C7 CONECT C6 3 C1 C5 C10 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C6 C9 H10 CONECT N11 3 C1 HN11 HN1A CONECT N12 3 C3 HN12 HN1B CONECT C13 3 C8 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C22 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 O19 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H20 H20A CONECT C21 4 C20 H21 H21A H21B CONECT C22 3 C15 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 N28 CONECT C27 3 C22 C26 H27 CONECT N28 3 C26 S29 HN28 CONECT S29 4 N28 O30 O31 C32 CONECT O30 1 S29 CONECT O31 1 S29 CONECT C32 4 S29 H32 H32A H32B CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT HN28 1 N28 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET Q26 55 HETNAM Q26 N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3- HETNAM 2 Q26 yl]methanesulfonamide FORMUL Q26 C23 H23 N5 O3 S1 RESIDUE Q27 46 CONECT C1 3 N2 C6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N12 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C7 CONECT C6 3 C1 C5 C10 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 3 C8 C10 C13 CONECT C10 3 C6 C9 H10 CONECT N11 3 C1 HN11 HN1A CONECT N12 3 C3 HN12 HN1B CONECT C13 4 C9 H13 H13A H13B CONECT C14 3 C8 C15 C19 CONECT C15 3 C14 C16 O24 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C14 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O24 2 C15 C25 CONECT C25 4 O24 C26 H25 H25A CONECT C26 4 C25 H26 H26A H26B CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET Q27 46 HETNAM Q27 7-(2-ethoxynaphthalen-1-yl)-6-methylquinazoline-2,4-dia HETNAM 2 Q27 mine FORMUL Q27 C21 H20 N4 O1 RESIDUE Q2T 60 CONECT C32 4 C31 H321 H322 H323 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 O28 H291 H292 CONECT O28 2 C29 C26 CONECT C26 3 O28 C25 C27 CONECT C25 3 C26 N24 H25 CONECT N24 2 C25 C23 CONECT C23 3 N24 C22 H23 CONECT C27 3 C26 C22 H27 CONECT C22 3 C23 C27 C9 CONECT C9 3 C22 N8 N2 CONECT N8 2 C9 N7 CONECT N7 2 N8 C1 CONECT C1 3 N7 C6 N2 CONECT C6 3 C1 C14 N5 CONECT C14 4 C6 H141 H142 H143 CONECT N5 2 C6 C4 CONECT N2 3 C9 C1 C3 CONECT C3 3 N2 C13 C4 CONECT C13 3 C3 C12 H13 CONECT C12 3 C13 C11 C15 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C4 H10 CONECT C4 3 N5 C3 C10 CONECT C15 4 C12 N16 H151 H152 CONECT N16 3 C15 C21 C17 CONECT C21 4 N16 C20 H211 H212 CONECT C20 4 C21 O19 H201 H202 CONECT O19 2 C20 C18 CONECT C18 4 O19 C17 H181 H182 CONECT C17 4 N16 C18 H171 H172 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H23 1 C23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H10 1 C10 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 END HET Q2T 60 HETNAM Q2T 1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmeth HETNAM 2 Q2T yl)[1,2,4]triazolo[4,3-a]quinoxaline FORMUL Q2T C24 H28 N6 O2 RESIDUE Q2Y 63 CONECT O36 2 C6 H36 CONECT C6 3 O36 O35 C7 CONECT O35 1 C6 CONECT C7 4 C6 C27 H71 H72 CONECT C27 4 C7 C18 N5 H27 CONECT C18 3 C27 O32 C1 CONECT O32 1 C18 CONECT N5 3 C27 C10 HN5 CONECT C10 3 N5 O33 C9 CONECT O33 1 C10 CONECT C9 4 C10 C12 H91 H92 CONECT C12 3 C9 C21 S37 CONECT C21 3 C12 C23 H21 CONECT C23 3 C21 C14 H23 CONECT C14 3 C23 S37 C17 CONECT S37 2 C12 C14 CONECT C17 4 C14 N3 H171 H172 CONECT N3 3 C17 C19 HN3 CONECT C19 3 N3 O34 C20 CONECT O34 1 C19 CONECT C20 3 C19 C22 C26 CONECT C22 3 C20 C11 H22 CONECT C11 3 C22 C24 H11 CONECT C26 3 C20 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C11 C25 N2 CONECT N2 3 C24 C13 HN2 CONECT C13 3 N2 C29 N1 CONECT C29 3 C13 N4 H29 CONECT N4 2 C29 C31 CONECT C31 3 N4 C30 C8 CONECT C30 3 C31 C15 H30 CONECT C8 3 C31 N1 C16 CONECT N1 2 C13 C8 CONECT C16 3 C8 C28 H16 CONECT C28 3 C16 C15 H28 CONECT C15 3 C30 C28 H15 CONECT C1 4 C18 H11A H12 H13 CONECT H36 1 O36 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H27 1 C27 CONECT HN5 1 N5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN3 1 N3 CONECT H22 1 C22 CONECT H11 1 C11 CONECT H26 1 C26 CONECT H25 1 C25 CONECT HN2 1 N2 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H16 1 C16 CONECT H28 1 C28 CONECT H15 1 C15 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET Q2Y 63 HETNAM Q2Y 4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]- HETNAM 2 Q2Y METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID FORMUL Q2Y C27 H25 N5 O5 S1 RESIDUE Q31 53 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C7 H2 CONECT C3 3 C9 N22 H3 CONECT C4 3 N21 N22 H4 CONECT C5 3 C6 C8 C10 CONECT C6 3 C1 C5 C15 CONECT C7 3 C2 C8 O27 CONECT C8 3 C5 C7 O28 CONECT C9 3 C3 C16 N21 CONECT C10 3 C5 O24 O25 CONECT C11 3 C16 N23 O26 CONECT C12 4 O27 O28 H121 H122 CONECT C13 4 C19 H131 H132 H133 CONECT C14 4 C19 H141 H142 H143 CONECT C15 4 C6 C20 H151 H152 CONECT C16 4 C9 C11 H161 H162 CONECT C17 4 C19 C20 H171 H172 CONECT C18 4 C20 N23 H181 H182 CONECT C19 4 C13 C14 C17 H19 CONECT C20 4 C15 C17 C18 H20 CONECT N21 2 C4 C9 CONECT N22 3 C3 C4 H22 CONECT N23 3 C11 C18 H23 CONECT O24 1 C10 CONECT O25 2 C10 H25 CONECT O26 1 C11 CONECT O27 2 C7 C12 CONECT O28 2 C8 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H22 1 N22 CONECT H4 1 C4 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H25 1 O25 CONECT H23 1 N23 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H19 1 C19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H20 1 C20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 END HET Q31 53 HETNAM Q31 5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]methyl]-4 HETNAM 2 Q31 -methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid FORMUL Q31 C20 H25 N3 O5 RESIDUE Q3C 20 CONECT O13 1 C11 CONECT C11 3 O13 O12 C7 CONECT O12 2 C11 H1 CONECT C7 3 C11 C3 C9 CONECT C3 3 C7 C1 H2 CONECT C9 3 C7 N5 H3 CONECT N5 2 C9 C2 CONECT C2 3 N5 C6 C1 CONECT C6 3 C2 C10 H4 CONECT C10 3 C6 C8 H5 CONECT C8 3 C10 C4 H6 CONECT C4 3 C8 C1 H7 CONECT C1 3 C3 C2 C4 CONECT H1 1 O12 CONECT H2 1 C3 CONECT H3 1 C9 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C8 CONECT H7 1 C4 END HET Q3C 20 HETNAM Q3C quinoline-3-carboxylic acid FORMUL Q3C C10 H7 N1 O2 RESIDUE Q4A 74 CONECT C2 3 NAN N1 N3 CONECT C5 3 C4 CAF C6 CONECT C4 3 C5 N3 CAC CONECT CAO 4 CAP NAN HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP NAR HAQ HAQA CONECT NAR 3 CAQ CAU CAS CONECT CAU 4 NAR HAU HAUA HAUB CONECT CAS 4 NAR CAT HAS HASA CONECT CAT 4 CAS NAN HAT HATA CONECT NAN 3 C2 CAO CAT CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT CAC 3 C4 CAD HAC CONECT CAD 3 CAC OAL CAE CONECT OAL 2 CAD CBI CONECT CBI 4 OAL HBI HBIA HBIB CONECT CAE 3 CAD OAK CAF CONECT OAK 2 CAE CBJ CONECT CBJ 4 OAK HBJ HBJA HBJB CONECT CAF 3 C5 CAE HAF CONECT C6 3 C5 N1 NAM CONECT NAM 3 C6 CAV HNAM CONECT CAV 4 NAM CBA CAW HAV CONECT CBA 4 CAV CAZ HBA HBAA CONECT CAZ 4 CBA NAY HAZ HAZA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW NAY HAX HAXA CONECT NAY 3 CAZ CAX CBB CONECT CBB 4 NAY CBC HBB HBBA CONECT CBC 3 CBB CBD CBH CONECT CBD 3 CBC CBE HBD CONECT CBE 3 CBD CBF HBE CONECT CBF 3 CBE CBG HBF CONECT CBG 3 CBF CBH HBG CONECT CBH 3 CBC CBG HBH CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAUB 1 CAU CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAC 1 CAC CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBIB 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBJB 1 CBJ CONECT HAF 1 CAF CONECT HNAM 1 NAM CONECT HAV 1 CAV CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH END HET Q4A 74 HETNAM Q4A N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1, HETNAM 2 Q4A 4-diazepan-1-yl)quinazolin-4-amine FORMUL Q4A C28 H38 N6 O2 RESIDUE Q4I 161 CONECT CCM 3 CBW OAE OAN CONECT CBW 4 CCM OCK H1 H2 CONECT OCK 2 CBW CDH CONECT CDH 3 OCK CBL CDL CONECT CBL 3 CDH CCY H3 CONECT CCY 3 CBL CCN NBY CONECT CCN 3 CCY OAF OAO CONECT OAF 1 CCN CONECT OAO 2 CCN H4 CONECT NBY 2 CCY CDO CONECT CDO 3 NBY CDL CDE CONECT CDL 3 CDH CDO CBH CONECT CBH 3 CDL CAU H5 CONECT CAU 3 CBH CBB H6 CONECT CBB 3 CAU CDE H7 CONECT CDE 3 CDO CBB NCH CONECT NCH 3 CDE CCR H8 CONECT CCR 3 NCH OAJ CDA CONECT OAJ 1 CCR CONECT CDA 3 CCR CBM NCB CONECT CBM 3 CDA CDG H9 CONECT CDG 3 CBM OCJ CDK CONECT OCJ 2 CDG CBT CONECT NCB 2 CDA CDQ CONECT CDQ 3 NCB CDK CDF CONECT CDK 3 CDG CDQ CBG CONECT CBG 3 CDK CAT H10 CONECT CAT 3 CBG CBC H11 CONECT CBC 3 CAT CDF H12 CONECT CDF 3 CDQ CBC NCF CONECT NCF 3 CDF CCQ H13 CONECT CCQ 3 NCF OAI CCZ CONECT OAI 1 CCQ CONECT CCZ 3 CCQ CBK NBZ CONECT CBK 3 CCZ CCV H14 CONECT CCV 3 CBK OAP CDJ CONECT OAP 2 CCV H15 CONECT NBZ 2 CCZ CDN CONECT CDN 3 NBZ CDJ CDD CONECT CDJ 3 CCV CDN CBF CONECT CBF 3 CDJ CAR H16 CONECT CAR 3 CBF CBA H17 CONECT CBA 3 CAR CDD H18 CONECT CDD 3 CDN CBA NCG CONECT NCG 3 CDD CCS H19 CONECT CCS 3 NCG OAK CDB CONECT OAK 1 CCS CONECT CDB 3 CCS CBN NCA CONECT CBN 3 CDB CDI H20 CONECT CDI 3 CBN OCL CDM CONECT OCL 2 CDI CBX CONECT CBX 4 OCL CDR H21 H22 CONECT CDR 4 CBX CAA CAB H23 CONECT CAA 4 CDR H24 H25 H26 CONECT CAB 4 CDR H27 H28 H29 CONECT NCA 2 CDB CDP CONECT CDP 3 NCA CDM CDC CONECT CDM 3 CDI CDP CBI CONECT CBI 3 CDM CAS H30 CONECT CAS 3 CBI CAZ H31 CONECT CAZ 3 CAS CDC H32 CONECT CDC 3 CDP CAZ NCE CONECT NCE 3 CDC CCO H33 CONECT CCO 3 NCE OAG NCC CONECT OAG 1 CCO CONECT NCC 3 CCO CBS H34 CONECT CBS 4 NCC CBQ H35 H36 CONECT CBQ 4 CBS CBR H37 H38 CONECT CBR 4 CBQ CBU H39 H40 CONECT CBU 4 CBR OCI H41 H42 CONECT OCI 2 CBU CCU CONECT CCU 3 OCI CBJ CAW CONECT CBJ 3 CCU CCT H43 CONECT CAW 3 CCU CAQ H44 CONECT CAQ 3 CAW CAV H45 CONECT CAV 3 CAQ CCT H46 CONECT CCT 3 CBJ CAV CBV CONECT CBV 4 CCT NCD H47 H48 CONECT NCD 3 CBV CCP H49 CONECT CCP 3 NCD OAH CCW CONECT OAH 1 CCP CONECT CCW 3 CCP CAX CAY CONECT CAX 3 CCW CBD H50 CONECT CBD 3 CAX CCX H51 CONECT CCX 3 CBD SDS CBE CONECT SDS 4 CCX OAL OAM NAD CONECT OAL 1 SDS CONECT OAM 1 SDS CONECT NAD 3 SDS H52 H53 CONECT CBE 3 CCX CAY H54 CONECT CAY 3 CCW CBE H55 CONECT OAE 2 CCM H56 CONECT OAN 1 CCM CONECT CBT 4 OCJ CBP H57 H58 CONECT CBP 4 CBT CBO H59 H60 CONECT CBO 4 CBP NAC H61 H62 CONECT NAC 3 CBO H63 H64 CONECT H1 1 CBW CONECT H2 1 CBW CONECT H3 1 CBL CONECT H4 1 OAO CONECT H5 1 CBH CONECT H6 1 CAU CONECT H7 1 CBB CONECT H8 1 NCH CONECT H9 1 CBM CONECT H10 1 CBG CONECT H11 1 CAT CONECT H12 1 CBC CONECT H13 1 NCF CONECT H14 1 CBK CONECT H15 1 OAP CONECT H16 1 CBF CONECT H17 1 CAR CONECT H18 1 CBA CONECT H19 1 NCG CONECT H20 1 CBN CONECT H21 1 CBX CONECT H22 1 CBX CONECT H23 1 CDR CONECT H24 1 CAA CONECT H25 1 CAA CONECT H26 1 CAA CONECT H27 1 CAB CONECT H28 1 CAB CONECT H29 1 CAB CONECT H30 1 CBI CONECT H31 1 CAS CONECT H32 1 CAZ CONECT H33 1 NCE CONECT H34 1 NCC CONECT H35 1 CBS CONECT H36 1 CBS CONECT H37 1 CBQ CONECT H38 1 CBQ CONECT H39 1 CBR CONECT H40 1 CBR CONECT H41 1 CBU CONECT H42 1 CBU CONECT H43 1 CBJ CONECT H44 1 CAW CONECT H45 1 CAQ CONECT H46 1 CAV CONECT H47 1 CBV CONECT H48 1 CBV CONECT H49 1 NCD CONECT H50 1 CAX CONECT H51 1 CBD CONECT H52 1 NAD CONECT H53 1 NAD CONECT H54 1 CBE CONECT H55 1 CAY CONECT H56 1 OAE CONECT H57 1 CBT CONECT H58 1 CBT CONECT H59 1 CBP CONECT H60 1 CBP CONECT H61 1 CBO CONECT H62 1 CBO CONECT H63 1 NAC CONECT H64 1 NAC END HET Q4I 161 HETNAM Q4I 8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methyl HETNAM 2 Q4I propoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}p HETNAM 3 Q4I henoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}ami HETNAM 4 Q4I no)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl} HETNAM 5 Q4I amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid FORMUL Q4I C68 H64 N12 O16 S1 RESIDUE Q4Q 43 CONECT S 4 N1 O1 O2 C4 CONECT N1 3 S C11 H1 CONECT O1 1 S CONECT C2 3 C3 C10 H2 CONECT N2 3 C12 C13 C17 CONECT O2 1 S CONECT C3 3 C2 C4 C7 CONECT C4 4 S C3 H41C H42C CONECT C6 4 C17 H61C H62C H63C CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C08 CONECT C10 3 C2 C9 H10 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 N2 C11 H121 H122 CONECT C08 4 C9 H081 H082 H083 CONECT C13 4 N2 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C17 4 N2 C6 H171 H172 CONECT H1 1 N1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H7 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H8 1 C8 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET Q4Q 43 HETNAM Q4Q N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulf HETNAM 2 Q4Q onamide FORMUL Q4Q C14 H24 N2 O2 S1 RESIDUE Q50 97 CONECT O49 1 C48 CONECT C48 3 O49 N50 C40 CONECT N50 3 C48 H501 H502 CONECT C40 4 C48 C41 N39 H40 CONECT C41 4 C40 C42 H411 H412 CONECT C42 3 C41 C43 C47 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 H47 CONECT N39 3 C40 C37 H39 CONECT C37 3 N39 O38 C31 CONECT O38 1 C37 CONECT C31 4 C37 C32 N30 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 3 C33 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 H361 H362 CONECT N30 3 C31 C28 H30 CONECT C28 3 N30 O29 C20 CONECT O29 1 C28 CONECT C20 4 C28 C21 C19 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C19 4 C20 C17 H191 H192 CONECT C17 3 C19 O18 C9 CONECT O18 1 C17 CONECT C9 4 C17 N8 C10 H9 CONECT N8 3 C9 C6 HN8 CONECT C6 3 N8 O7 O5 CONECT O7 1 C6 CONECT O5 2 C6 C1 CONECT C1 4 O5 C4 C3 C2 CONECT C4 4 C1 H41 H42 H43A CONECT C3 4 C1 H31A H32 H33 CONECT C2 4 C1 H21 H22 H23A CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H501 1 N50 CONECT H502 1 N50 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H39 1 N39 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H30 1 N30 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H9 1 C9 CONECT HN8 1 N8 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43A 1 C4 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23A 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET Q50 97 HETNAM Q50 {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-E HETNAM 2 Q50 THYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENT HETNAM 3 Q50 YL}-CARBAMIC ACID TERT-BUTYL ESTER FORMUL Q50 C38 H47 N5 O7 RESIDUE Q6T 18 CONECT OAA 2 C10 HAA CONECT C10 3 OAA OAB CAD CONECT OAB 1 C10 CONECT CAD 3 C10 CAK CAC CONECT CAK 3 CAD CAL OAG CONECT CAL 3 CAK OAH CAE CONECT OAH 2 CAL CAF CONECT CAF 4 OAH OAG HAF1 HAF2 CONECT OAG 2 CAK CAF CONECT CAE 3 CAL CAJ HAE CONECT CAJ 3 CAE CAC HAJ CONECT CAC 3 CAD CAJ HAC CONECT HAA 1 OAA CONECT HAJ 1 CAJ CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAF1 1 CAF CONECT HAF2 1 CAF END HET Q6T 18 HETNAM Q6T 1,3-benzodioxole-4-carboxylic acid FORMUL Q6T C8 H6 O4 RESIDUE Q6W 69 CONECT C 3 C1 C6 C7 CONECT N 2 C1 C9 CONECT O 1 C6 CONECT C1 3 C N C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 C13 CONECT C6 3 C O C5 CONECT C7 3 C C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 3 N C8 H9 CONECT C10 3 C4 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C5 C12 H13 CONECT C14 3 C8 C20 C23 CONECT C15 4 C12 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 N18 O19 CONECT N18 3 C17 C30 HN18 CONECT O19 1 C17 CONECT C20 3 C14 N21 H20 CONECT N21 3 C20 N22 C24 CONECT N22 2 N21 C23 CONECT C23 3 C14 N22 H23 CONECT C24 4 N21 C25 C29 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 N27 H26 H26A CONECT N27 3 C26 C28 HN27 CONECT C28 4 N27 C29 H28 H28A CONECT C29 4 C24 C28 H29 H29A CONECT C30 4 N18 C31 H30 H30A CONECT C31 3 C30 N32 C36 CONECT N32 2 C31 C33 CONECT C33 3 N32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET Q6W 69 HETNAM Q6W 3-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benz HETNAM 2 Q6W o[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmet HETNAM 3 Q6W hyl)propanamide FORMUL Q6W C31 H30 N6 O2 RESIDUE Q6Z 23 CONECT O1 2 CAR H1 CONECT CAR 4 O1 CAW CAS HAR CONECT CAW 4 CAR CAV HAW1 HAW2 CONECT CAV 4 CAW CAU HAV1 HAV2 CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU CAA CAS HAT CONECT CAA 4 CAT HAA1 HAA2 HAA3 CONECT CAS 4 CAR CAT OAX HAS CONECT OAX 2 CAS HAX CONECT H1 1 O1 CONECT HAR 1 CAR CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAS 1 CAS CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT 1 CAT CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAX 1 OAX END HET Q6Z 23 HETNAM Q6Z (1R,2R,3S)-3-methylcyclohexane-1,2-diol FORMUL Q6Z C7 H14 O2 RESIDUE Q72 103 CONECT C2 4 C4 C3 C1 H2 CONECT C4 4 C2 H41A H42 H43 CONECT C3 3 C2 C9 C5 CONECT C9 3 C3 C8 H9 CONECT C8 3 C9 C13 C7 CONECT C13 4 C8 C15 C14 H13 CONECT C15 4 C13 H151 H152 H153 CONECT C14 4 C13 H141 H142 H143 CONECT C7 3 C8 S16 C6 CONECT S16 4 C7 N19 O18 O17 CONECT N19 3 S16 C20 HN19 CONECT C20 4 N19 C23 C21 H20 CONECT C23 4 C20 C24 H231 H232 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C30 C27 CONECT C30 3 C28 N32 N31 CONECT N32 3 C30 H321 H322 CONECT N31 2 C30 HN31 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C21 3 C20 N33 O22 CONECT N33 3 C21 C38 C34 CONECT C38 4 N33 C37 H381 H382 CONECT C37 4 C38 N36 H371 H372 CONECT N36 3 C37 C39 C35 CONECT C39 3 N36 C41 O40 CONECT C41 4 C39 C46 C42 H41 CONECT C46 4 C41 C45 H461 H462 CONECT C45 4 C46 N44 H451 H452 CONECT N44 3 C45 C47 C43 CONECT C47 3 N44 N49 N48 CONECT N49 3 C47 H491 H492 CONECT N48 2 C47 HN48 CONECT C43 4 N44 C42 H431 H432 CONECT C42 4 C41 C43 H421 H422 CONECT O40 1 C39 CONECT C35 4 N36 C34 H351 H352 CONECT C34 4 N33 C35 H341 H342 CONECT O22 1 C21 CONECT O18 1 S16 CONECT O17 1 S16 CONECT C6 3 C7 C10 C5 CONECT C10 4 C6 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT C5 3 C3 C6 H5 CONECT C1 4 C2 H11 H12 H13A CONECT H2 1 C2 CONECT H41A 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H321 1 N32 CONECT H322 1 N32 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H41 1 C41 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H491 1 N49 CONECT H492 1 N49 CONECT HN48 1 N48 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H5 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 END HET Q72 103 HETNAM Q72 (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROP HETNAM 2 Q72 YLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIP HETNAM 3 Q72 ERIDINE-1-CARBOXIMIDAMIDE FORMUL Q72 C36 H54 N8 O4 S1 RESIDUE Q74 36 CONECT F1 1 C2 CONECT C2 3 F1 C3 C5 CONECT C3 3 C2 F4 C9 CONECT F4 1 C3 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 F7 C8 CONECT F7 1 C6 CONECT C8 3 C6 C9 S11 CONECT C9 3 C3 C8 N10 CONECT N10 2 C9 C12 CONECT S11 2 C8 C12 CONECT C12 3 N10 S11 C13 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 C23 CONECT C16 3 C15 C26 H16 CONECT C17 3 C14 N18 H17 CONECT N18 3 C17 C19 C23 CONECT C19 4 N18 C20 H19 H19A CONECT C20 3 C19 O21 O22 CONECT O21 2 C20 HO21 CONECT O22 1 C20 CONECT C23 3 C15 N18 N24 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C16 C25 H26 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO21 1 O21 CONECT H25 1 C25 CONECT H26 1 C26 END HET Q74 36 HETNAM Q74 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-p HETNAM 2 Q74 yrrolo[2,3-b]pyridin-1-yl)acetic acid FORMUL Q74 C17 H10 F3 N3 O2 S1 RESIDUE Q7M 55 CONECT F36 1 C33 CONECT C33 4 F36 F37 F35 C29 CONECT F37 1 C33 CONECT F35 1 C33 CONECT C29 3 C33 C28 C30 CONECT C28 3 C29 C27 H28 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C27 H32 CONECT C27 3 C28 C32 N26 CONECT N26 3 C27 C25 HN26 CONECT C25 3 N26 O34 N24 CONECT O34 1 C25 CONECT N24 3 C25 C17 HN24 CONECT C17 3 N24 C16 C18 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C14 H19 CONECT C14 3 C15 C19 N11 CONECT N11 3 C14 C10 C12 CONECT C10 3 N11 N21 C9 CONECT N21 3 C10 H212 H211 CONECT C12 3 N11 C8 N13 CONECT C8 3 C12 C9 N7 CONECT C9 3 C10 C8 C22 CONECT C22 3 C9 N4 O23 CONECT N4 3 C22 HN41 HN42 CONECT O23 1 C22 CONECT N13 2 C12 C4 CONECT C4 3 N13 C5 C3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 H6 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN26 1 N26 CONECT HN24 1 N24 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H212 1 N21 CONECT H211 1 N21 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 END HET Q7M 55 HETNAM Q7M 2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}ami HETNAM 2 Q7M no)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide FORMUL Q7M C25 H18 F3 N7 O2 RESIDUE Q7U 34 CONECT CL 1 CAK CONECT CAK 3 CL CAJ CAL CONECT CAJ 3 CAK CAB HAJ CONECT CAB 3 CAJ CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAL HAD CONECT CAL 3 CAK CAD NAM CONECT NAM 3 CAL CAN HAM CONECT CAN 3 NAM OAE NAO CONECT OAE 1 CAN CONECT NAO 3 CAN CAP HAO CONECT CAP 3 NAO NAQ NAF CONECT NAQ 2 CAP CAR CONECT CAR 3 NAQ CAS CAG CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAI HAT CONECT CAI 3 CAT CAH HAI CONECT CAH 3 CAI CAG HAH CONECT CAG 3 CAR CAH NAF CONECT NAF 3 CAP CAG CAA CONECT CAA 4 NAF HAA1 HAA2 HAA3 CONECT HAJ 1 CAJ CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAM 1 NAM CONECT HAO 1 NAO CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET Q7U 34 HETNAM Q7U 1-(2-chlorophenyl)-3-(1-methylbenzimidazol-2-yl)urea FORMUL Q7U C15 H13 Cl1 N4 O1 RESIDUE Q80 53 CONECT CLBF 1 CAB CONECT CAB 3 CLBF CAC CAA CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF CAG CONECT CAG 4 CAE CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH OAP CAJ OAS CONECT OAP 2 CAI CAQ CONECT CAJ 4 CAI NAK HAJ HAJA CONECT NAK 3 CAJ CAO CAL CONECT CAO 3 NAK NAN HAO CONECT NAN 2 CAO CAM CONECT CAM 3 NAN CAL HAM CONECT CAL 3 NAK CAM HAL CONECT OAS 2 CAI CAR CONECT CAR 4 OAS CAQ HAR HARA CONECT CAQ 4 OAP CAR CAT HAQ CONECT CAT 4 CAQ SAU HAT HATA CONECT SAU 2 CAT CAV CONECT CAV 3 SAU CBA NAW CONECT CBA 3 CAV CAZ HBA CONECT NAW 2 CAV CAX CONECT CAX 3 NAW CAY HAX CONECT CAY 3 CAX CAZ CBB CONECT CAZ 3 CBA CAY HAZ CONECT CBB 4 CAY FBD FBE FBC CONECT FBD 1 CBB CONECT FBE 1 CBB CONECT FBC 1 CBB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HBA 1 CBA CONECT HAX 1 CAX CONECT HAZ 1 CAZ END HET Q80 53 HETNAM Q80 2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol HETNAM 2 Q80 -1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trif HETNAM 3 Q80 luoromethyl)pyridine FORMUL Q80 C22 H21 Cl1 F3 N3 O2 S1 RESIDUE Q82 82 CONECT N11 2 C1 C12 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT N7 3 C1 C6 C7 CONECT N2 3 C1 C2 C3 CONECT C1 3 N11 N7 N2 CONECT C2 4 N2 C20 H21A H22A CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 O4 C3 C5 H4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 N7 C5 C61 H6 CONECT C7 4 N7 C70 H71A H72A CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C75 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 C74 C76 CONECT C74 3 C73 C75 H74 CONECT C75 3 C70 C74 H75 CONECT C12 2 N11 N13 CONECT N13 1 C12 CONECT C76 4 C73 O76 H761 H762 CONECT C26 4 C23 O26 H261 H262 CONECT O76 2 C76 H76 CONECT O26 2 C26 HO6 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72A 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT H72 1 C72 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H76 1 O76 CONECT HO6 1 O26 END HET Q82 82 HETSYN Q82 Q8261 HETNAM Q82 {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI HETNAM 2 Q82 S(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHEN HETNAM 3 Q82 YLMETHYL)-2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE} FORMUL Q82 C36 H38 N4 O4 RESIDUE Q86 29 CONECT C 3 O CA CAH CONECT N 3 CA NAL CAO CONECT O 1 C CONECT CA 4 C N HA HAA CONECT CAA 3 CAB CAF HAAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF CAG CONECT CAF 3 CAA CAE HAF CONECT CAG 4 CAE CAH HAG HAGA CONECT CAH 4 C CAG HAH HAHA CONECT NAL 2 N CAM CONECT CAM 3 NAL NAN HAM CONECT NAN 2 CAM CAO CONECT CAO 3 N NAN HAO CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAM 1 CAM CONECT HAO 1 CAO END HET Q86 29 HETSYN Q86 4-Phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone HETNAM Q86 4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one FORMUL Q86 C12 H13 N3 O1 RESIDUE Q88 17 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N8 N9 CONECT N8 3 C8 HN8 HN8A CONECT N9 3 C4 C8 HN9 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT HN9 1 N9 END HET Q88 17 HETSYN Q88 8-aminoadenine HETNAM Q88 9H-purine-6,8-diamine FORMUL Q88 C5 H6 N6 RESIDUE Q8A 19 CONECT NAA 3 CAI HNAA HNAB CONECT CAB 3 CAD CAF HAB CONECT CAC 3 CAE CAG HAC CONECT CAD 3 CAB NAH HAD CONECT CAE 3 CAC CAI HAE CONECT CAF 3 CAB CAJ HAF CONECT CAG 3 CAC CAJ HAG CONECT NAH 2 CAD CAK CONECT CAI 3 NAA CAE CAK CONECT CAJ 3 CAF CAG CAK CONECT CAK 3 NAH CAI CAJ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET Q8A 19 HETNAM Q8A quinolin-8-amine FORMUL Q8A C9 H8 N2 RESIDUE Q97 51 CONECT CAA 4 CAQ HAA HAAA HAAB CONECT CAB 4 CAR HAB HABA HABB CONECT OAC 2 CAV HOAC CONECT OAD 2 CAW HOAD CONECT CAE 3 CAK CAV HAE CONECT CAF 3 CAL CAV HAF CONECT CAG 3 CAM CAW HAG CONECT CAH 3 CAN CAW HAH CONECT CAI 3 CAO CAX HAI CONECT CAJ 3 CAP CAX HAJ CONECT CAK 3 CAE CAY HAK CONECT CAL 3 CAF CAY HAL CONECT CAM 3 CAG CAZ HAM CONECT CAN 3 CAH CAZ HAN CONECT CAO 3 CAI CBA HAO CONECT CAP 3 CAJ CBA HAP CONECT CAQ 4 CAA OAS HAQ HAQA CONECT CAR 4 CAB CAT HAR HARA CONECT OAS 2 CAQ CAX CONECT CAT 3 CAR CAU CAY CONECT CAU 3 CAT CAZ CBA CONECT CAV 3 OAC CAE CAF CONECT CAW 3 OAD CAG CAH CONECT CAX 3 CAI CAJ OAS CONECT CAY 3 CAK CAL CAT CONECT CAZ 3 CAM CAN CAU CONECT CBA 3 CAO CAP CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR END HET Q97 51 HETNAM Q97 4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]dipheno HETNAM 2 Q97 l FORMUL Q97 C24 H24 O3 RESIDUE Q9C 34 CONECT N 3 C02 HN HNA CONECT C 3 O N02 C08 CONECT O 1 C CONECT N01 3 C01 C03 HN01 CONECT N02 3 C C04 HN02 CONECT C01 4 N01 C05 H01 H01A CONECT C02 4 N C05 H02 H02A CONECT C03 4 N01 C06 H03 H03A CONECT C04 4 N02 C07 H04 H04A CONECT C05 4 C01 C02 H05 H05A CONECT C06 4 C03 C07 H06 H06A CONECT C07 4 C04 C06 H07 H07A CONECT C08 4 C H08 H08A H08B CONECT HN 1 N CONECT HNA 1 N CONECT HN01 1 N01 CONECT HN02 1 N02 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 END HET Q9C 34 HETSYN Q9C N8-acetylspermidine HETNAM Q9C N-{4-[(3-aminopropyl)amino]butyl}acetamide FORMUL Q9C C9 H21 N3 O1 RESIDUE Q9G 39 CONECT N01 2 C02 C06 CONECT C02 3 N01 C03 N12 CONECT C03 3 C02 C04 C14 CONECT C04 3 C03 C05 C08 CONECT C05 3 C04 C06 C11 CONECT C06 3 N01 C05 C07 CONECT C07 3 C06 C16 C21 CONECT C08 4 C04 C09 H081 H082 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 C05 C10 H111 H112 CONECT N12 3 C02 N13 H12 CONECT N13 2 N12 C14 CONECT C14 3 C03 N13 N15 CONECT N15 3 C14 H151 H152 CONECT C16 3 C07 C17 H16 CONECT C17 3 C16 F18 C19 CONECT F18 1 C17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C07 C20 C22 CONECT C22 4 C21 H221 H222 H223 CONECT H12 1 N12 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H16 1 C16 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET Q9G 39 HETNAM Q9G 5-(5-FLUORO-2-METHYLPHENYL)-6,7,8,9-TETRAHYDRO-3H-PYRAZ HETNAM 2 Q9G OLO[3,4-C]ISOQUINOLIN-1-AMINE FORMUL Q9G C17 H17 F1 N4 RESIDUE QAB 24 CONECT C1 3 C2 C5 C7 CONECT O1 1 C2 CONECT S1 2 C6 C7 CONECT C2 3 C1 O1 OXT CONECT N3 3 C7 HN3 HN3A CONECT C5 3 C1 C6 C10 CONECT C6 3 S1 C5 C13 CONECT C7 3 C1 S1 N3 CONECT C10 4 C5 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C6 C12 H13 H13A CONECT OXT 2 C2 HOXT CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HOXT 1 OXT END HET QAB 24 HETNAM QAB 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxyli HETNAM 2 QAB c acid FORMUL QAB C9 H11 N1 O2 S1 RESIDUE QAC 29 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 O1 H3 H4 CONECT O1 2 C4 H5 CONECT C5 3 C3 C6 H6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C1 C6 C8 CONECT C8 3 C7 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C9 H8 CONECT C9 4 N1 C10 H9 H10 CONECT C10 4 C9 C11 H11 H12 CONECT C11 3 C10 O3 OXT CONECT O3 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 O1 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 N1 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C10 CONECT OXT 2 C11 HXT CONECT HXT 1 OXT END HET QAC 29 HETNAM QAC N-[4-(hydroxymethyl)benzoyl]-beta-alanine FORMUL QAC C11 H13 N1 O4 RESIDUE QAP 37 CONECT C1 4 C2 C3 H1 H1A CONECT O1 2 C3 C14 CONECT C2 3 C1 C4 C5 CONECT O2 2 C13 HO2 CONECT C3 4 C1 O1 H3 H3A CONECT O3 2 C15 HO3 CONECT C4 3 C2 C7 H4 CONECT O4 1 C14 CONECT C5 3 C2 C8 H5 CONECT C6 3 C10 C11 C12 CONECT C7 3 C4 C9 H7 CONECT C8 3 C5 C9 H8 CONECT C9 3 C7 C8 H9 CONECT C10 3 C6 C13 H10 CONECT C11 3 C6 C16 H11 CONECT C12 3 C6 C17 H12 CONECT C13 3 O2 C10 C15 CONECT C14 3 O1 O4 C17 CONECT C15 3 O3 C13 C16 CONECT C16 3 C11 C15 H16 CONECT C17 3 C12 C14 H17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 END HET QAP 37 HETNAM QAP 2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate FORMUL QAP C17 H16 O4 RESIDUE QAQ 41 CONECT N1 2 C1 C2 CONECT N3 2 C1 C3 CONECT C4 3 C5 C7 N4 CONECT C5 3 C4 C10 N5 CONECT C6 3 N4 N5 N6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 H10 CONECT C13 3 N6 C18 C14 CONECT C15 3 C14 C16 H15 CONECT C17 3 C18 C16 O1 CONECT N8 1 C12 CONECT C12 2 N8 C11 CONECT C11 4 C12 N7 H11 H11A CONECT N7 3 C11 C1 HN7 CONECT C1 3 N1 N3 N7 CONECT C3 3 N3 N2 H3 CONECT N2 2 C3 C2 CONECT C2 3 N1 N2 N4 CONECT N4 3 C4 C6 C2 CONECT C9 3 C8 C10 H9 CONECT N5 2 C5 C6 CONECT N6 3 C6 C13 HN6 CONECT C18 3 C13 C17 H18 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 H16 CONECT O1 2 C17 HO1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN7 1 N7 CONECT H3 1 C3 CONECT H9 1 C9 CONECT HN6 1 N6 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HO1 1 O1 END HET QAQ 41 HETSYN QAQ 2-(4-(2-(3-hydroxyphenylamino)-1H-benzo[d]imidazol-1-yl HETSYN 2 QAQ )-1,3,5-triazin-2-ylamino)acetonitrile HETNAM QAQ [(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1 HETNAM 2 QAQ ,3,5-triazin-2-yl)amino]acetonitrile FORMUL QAQ C18 H14 N8 O1 RESIDUE QAR 36 CONECT N1 2 C3 C1 CONECT N3 2 C2 C3 CONECT C4 3 C5 C7 N4 CONECT C5 3 C4 C10 N5 CONECT C6 3 N6 N5 N4 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 H10 CONECT C13 3 C14 C12 H13 CONECT C14 3 C13 N8 H14 CONECT N8 3 C14 N9 HN8 CONECT N9 2 N8 C12 CONECT C12 3 C13 N9 N6 CONECT N6 3 C6 C12 HN6 CONECT N5 2 C5 C6 CONECT C9 3 C8 C10 H9 CONECT N4 3 C4 C6 C2 CONECT C2 3 N3 N4 N2 CONECT N2 2 C2 C1 CONECT C3 3 N1 N3 C11 CONECT C11 4 C3 H11 H11A H11B CONECT C1 3 N1 N2 N7 CONECT N7 3 C1 HN7 HN7A CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 END HET QAR 36 HETSYN QAR 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3 HETSYN 2 QAR -yl)-1H-benzo[d]imidazol-2-amine HETNAM QAR 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3 HETNAM 2 QAR -yl)-1H-benzimidazol-2-amine FORMUL QAR C14 H13 N9 RESIDUE QB4 49 CONECT C23 2 C19 N24 CONECT C12 3 C13 C11 H1 CONECT C13 3 C12 C14 H2 CONECT C6 3 C5 C1 H3 CONECT C15 3 C10 C14 H4 CONECT C4 3 C5 N3 H5 CONECT C19 3 C23 C18 N20 CONECT C5 3 C6 C4 C18 CONECT C18 3 C19 C5 C22 CONECT C11 3 C12 C10 C27 CONECT C10 3 C15 C11 C8 CONECT C1 3 C6 C2 O7 CONECT C14 3 C13 C15 F16 CONECT C22 3 C18 C28 N21 CONECT C2 3 C1 N3 N17 CONECT C27 3 C11 N26 O30 CONECT C28 4 C22 N26 H6 H7 CONECT C8 4 C10 C9 O7 H8 CONECT C9 4 C8 H9 H10 H11 CONECT C25 4 N20 H12 H13 H14 CONECT C29 4 N26 H15 H16 H17 CONECT N24 1 C23 CONECT N3 2 C4 C2 CONECT N21 2 C22 N20 CONECT N20 3 C19 C25 N21 CONECT N26 3 C27 C28 C29 CONECT N17 3 C2 H18 H19 CONECT O30 1 C27 CONECT O7 2 C1 C8 CONECT F16 1 C14 CONECT H1 1 C12 CONECT H2 1 C13 CONECT H3 1 C6 CONECT H4 1 C15 CONECT H5 1 C4 CONECT H6 1 C28 CONECT H7 1 C28 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 N17 CONECT H19 1 N17 END HET QB4 49 HETNAM QB4 (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15, HETNAM 2 QB4 16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11 HETNAM 3 QB4 ]benzoxadiazacyclotetradecine-3-carbonitrile FORMUL QB4 C21 H19 F1 N6 O2 RESIDUE QBB 35 CONECT F1 1 C2 CONECT C2 3 F1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 3 N10 C12 C22 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C21 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C20 HN17 CONECT C20 4 N17 C21 H20 H20A CONECT C21 3 C14 C20 C22 CONECT C22 3 C11 C21 H22 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 END HET QBB 35 HETNAM QBB 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamid HETNAM 2 QBB e FORMUL QBB C16 H15 F1 N2 O1 RESIDUE QBH 78 CONECT S1 4 C2 C11 O77 O78 CONECT C2 4 S1 C5 H2 H2A CONECT C5 4 C2 C7 N52 H5 CONECT C7 4 C5 C9 O50 H7 CONECT C9 4 C7 C11 C14 H9 CONECT C11 4 S1 C9 H11 H11A CONECT C14 4 C9 C17 H14 H14A CONECT C17 3 C14 C18 C24 CONECT C18 3 C17 C20 H18 CONECT C20 3 C18 C21 C28 CONECT C21 3 C20 C22 O26 CONECT C22 3 C21 C24 H22 CONECT C24 3 C17 C22 H24 CONECT O26 2 C21 HO26 CONECT C28 4 C20 C31 H28 H28A CONECT C31 4 C28 N33 C36 H31 CONECT N33 3 C31 C34 C40 CONECT C34 3 N33 O35 O39 CONECT O35 2 C34 C36 CONECT C36 4 C31 O35 H36 H36A CONECT O39 1 C34 CONECT C40 4 N33 C43 H40 H40A CONECT C43 4 C40 C46 H43 H43A CONECT C46 4 C43 H46 H46A H46B CONECT O50 2 C7 HO50 CONECT N52 3 C5 C54 HN52 CONECT C54 4 N52 C57 H54 H54A CONECT C57 3 C54 C58 C65 CONECT C58 3 C57 C60 H58 CONECT C60 3 C58 C61 C67 CONECT C61 3 C60 C63 H61 CONECT C63 3 C61 C65 H63 CONECT C65 3 C57 C63 H65 CONECT C67 4 C60 C69 C73 H67 CONECT C69 4 C67 H69 H69A H69B CONECT C73 4 C67 H73 H73A H73B CONECT O77 1 S1 CONECT O78 1 S1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HO26 1 O26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT HO50 1 O50 CONECT HN52 1 N52 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H58 1 C58 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H67 1 C67 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H69B 1 C69 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H73B 1 C73 END HET QBH 78 HETNAM QBH (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido- HETNAM 2 QBH 5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran HETNAM 3 QBH -3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one FORMUL QBH C29 H40 N2 O6 S1 RESIDUE QBT 38 CONECT P 4 O1P O2P O5' O3P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 C5M H5M CONECT C6 4 N1 C5 H61C H62C CONECT C5M 4 C5 H52 H53 H54 CONECT O3P 2 P H3P CONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H3 1 N3 CONECT H52 1 C5M CONECT H53 1 C5M CONECT H54 1 C5M CONECT H3P 1 O3P CONECT H5M 1 C5 END HET QBT 38 HETNAM QBT [(2R,3S,5R)-3-HYDROXY-5-[(5S)-5-METHYL-2,4-DIOXO-1,3-DI HETNAM 2 QBT AZINAN-1-YL]OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL QBT C10 H17 N2 O8 P1 RESIDUE QC0 58 CONECT C1 4 N2 H11C H12C H13C CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H31C H32C CONECT C4 4 C3 N5 H41C H42C CONECT N5 3 C4 C6 C8 CONECT C6 4 N5 C7 H61C H62C CONECT C7 4 N2 C6 H71C H72C CONECT C8 3 N5 C9 C31 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N12 C32 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 H13 CONECT N14 3 C13 C15 C30 CONECT C15 3 N14 C16 C28 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 C26 CONECT N18 3 C17 C19 H18 CONECT C19 3 N18 O20 C21 CONECT O20 1 C19 CONECT C21 3 C19 C22 C25 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O24 H23 CONECT O24 2 C23 C25 CONECT C25 3 C21 O24 H25 CONECT C26 3 C17 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C15 C27 C29 CONECT C29 4 C28 H291 H292 H293 CONECT C30 3 N14 C32 O31 CONECT C32 3 C11 C30 C31 CONECT C31 3 C8 C32 H31 CONECT O31 1 C30 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H18 1 N18 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H31 1 C31 END HET QC0 58 HETNAM QC0 N-[4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDE HETNAM 2 QC0 NE-QUINAZOLIN-3-YL]PHENYL]FURAN-3-CARBOXAMIDE FORMUL QC0 C25 H25 N5 O3 RESIDUE QC5 41 CONECT C1 3 C2 N3 N4 CONECT C2 3 C1 C3 C15 CONECT C3 3 C2 N1 H3 CONECT N1 3 C3 C4 N3 CONECT C4 4 N1 C5 H41C H42C CONECT C5 4 C4 N2 H51C H52C CONECT N2 3 C5 C6 C7 CONECT C6 4 N2 H61C H62C H63C CONECT C7 4 N2 H71C H72C H73C CONECT N3 2 C1 N1 CONECT C8 3 C9 C11 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N4 H10 CONECT N4 3 C1 C10 C11 CONECT C11 3 C8 N4 H11 CONECT C12 3 C13 C17 F CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C2 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT F 1 C12 CONECT H3 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H16 1 C16 END HET QC5 41 HETNAM QC5 2-(4-(4-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-1-y HETNAM 2 QC5 l)-N,N-dimethylethanamine FORMUL QC5 C17 H19 F1 N4 RESIDUE QCH 74 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C15 CONECT C8 3 C10 C12 C16 CONECT C9 3 C4 C7 C24 CONECT C10 3 C5 C8 C25 CONECT C11 3 C6 C12 O38 CONECT C12 3 C8 C11 O37 CONECT C13 4 C14 C18 H131 H132 CONECT C14 4 C13 C20 H141 H142 CONECT C15 3 C7 N30 O34 CONECT C16 3 C8 O32 O35 CONECT C17 3 C27 O33 O36 CONECT C19 4 C22 C18 H191 H192 CONECT C20 4 C14 C22 H201 H202 CONECT C21 4 O37 C23 H211 H212 CONECT C22 4 C19 C20 C28 H22 CONECT C24 4 C9 N31 H241 H242 CONECT C25 4 C10 N31 H251 H252 CONECT C26 4 N31 H261 H262 H263 CONECT C27 4 C17 C29 H271 H272 CONECT C28 4 C22 N30 H281 H282 CONECT C29 4 C27 C23 H291 H292 CONECT N30 3 C15 C28 H30 CONECT N31 3 C24 C25 C26 CONECT O32 1 C16 CONECT O33 1 C17 CONECT O34 1 C15 CONECT O35 2 C16 H35 CONECT O36 2 C17 H36 CONECT O37 2 C12 C21 CONECT O38 2 C11 C23 CONECT C18 4 C13 C19 H181 H182 CONECT C23 4 C21 C29 O38 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H30 1 N30 CONECT H35 1 O35 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H36 1 O36 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 END HET QCH 74 HETNAM QCH (2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-me HETNAM 2 QCH thyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydr HETNAM 3 QCH o-1,4-benzodioxine-5-carboxylic acid FORMUL QCH C29 H36 N2 O7 RESIDUE QCS 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA SG H5 H6 CONECT SG 2 CB CD CONECT CD 3 SG NE2 OE1 CONECT NE2 3 CD H7 H8 CONECT OE1 1 CD CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 NE2 CONECT H8 1 NE2 CONECT HXT 1 OXT END HET QCS 18 HETNAM QCS S-carbamoyl-L-cysteine FORMUL QCS C4 H8 N2 O3 S1 RESIDUE QCT 52 CONECT O10 2 C23 H101 CONECT C23 4 O10 C22 C24 H23 CONECT C22 4 C23 O9 C21 H22 CONECT O9 2 C22 HO91 CONECT C24 4 C23 O11 C25 H24 CONECT O11 2 C24 HO11 CONECT C25 4 C24 C26 O8 H25 CONECT C26 4 C25 H262 H263 H261 CONECT O8 2 C25 C21 CONECT C21 4 C22 O8 O7 H21 CONECT O7 2 C21 C3 CONECT C3 3 O7 C4 C2 CONECT C4 3 C3 O2 C10 CONECT O2 1 C4 CONECT C2 3 C3 C11 O1 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 O5 C14 CONECT O5 2 C13 HO51 CONECT C14 3 C13 O6 C15 CONECT O6 2 C14 HO61 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1 2 C2 C9 CONECT C9 3 O1 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 O4 C6 CONECT O4 2 C7 HO4 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 O3 CONECT C10 3 C4 C9 C5 CONECT O3 2 C5 HO3 CONECT H101 1 O10 CONECT H23 1 C23 CONECT H22 1 C22 CONECT HO91 1 O9 CONECT H24 1 C24 CONECT HO11 1 O11 CONECT H25 1 C25 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H261 1 C26 CONECT H21 1 C21 CONECT H12 1 C12 CONECT HO51 1 O5 CONECT HO61 1 O6 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H8 1 C8 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HO3 1 O3 END HET QCT 52 HETSYN QCT quercitrin HETNAM QCT 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen- HETNAM 2 QCT 3-yl 6-deoxy-alpha-L-mannopyranoside FORMUL QCT C21 H20 O11 RESIDUE QD0 36 CONECT C01 4 C02 H011 H012 H013 CONECT C02 3 C01 N03 C19 CONECT N03 2 C02 O04 CONECT O04 2 N03 C05 CONECT C05 3 O04 C06 C19 CONECT C06 4 C05 C07 H061 H062 CONECT C07 3 C06 N08 O18 CONECT N08 3 C07 C09 C17 CONECT C09 4 N08 C10 C14 H09 CONECT C10 3 C09 N11 O13 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 H121 H122 H123 CONECT O13 1 C10 CONECT C14 4 C09 C15 H141 H142 CONECT C15 4 C14 C17 O16 H15 CONECT C17 4 N08 C15 H171 H172 CONECT O18 1 C07 CONECT C19 3 C02 C05 H19 CONECT O16 2 C15 H16 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H19 1 C19 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H09 1 C09 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H15 1 C15 CONECT H16 1 O16 END HET QD0 36 HETNAM QD0 (2S,4R)-N-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoy HETNAM 2 QD0 l]-4-oxidanyl-pyrrolidine-2-carboxamide FORMUL QD0 C12 H17 N3 O4 RESIDUE QDK 20 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 C5 HO5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 END HET QDK 20 HETNAM QDK L-ribulose FORMUL QDK C5 H10 O5 RESIDUE QDM 68 CONECT O2A 1 PA CONECT PA 4 O2A O1A O3A O5' CONECT O1A 2 PA H1 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O3B O2B CONECT O1B 2 PB H2 CONECT O3B 2 PB C1Q CONECT C1Q 4 O3B C2Q O5Q H3 CONECT C2Q 4 C1Q O2Q C3Q H4 CONECT O2Q 2 C2Q H5 CONECT C3Q 4 C2Q N3Q C4Q H6 CONECT N3Q 3 C3Q C2M C1M CONECT C2M 4 N3Q H8 H9 H10 CONECT C1M 4 N3Q H11 H12 H13 CONECT C4Q 4 C3Q O4Q C5Q H14 CONECT O4Q 2 C4Q H15 CONECT C5Q 4 C4Q C6Q O5Q H16 CONECT C6Q 4 C5Q H17 H18 H19 CONECT O5Q 2 C1Q C5Q CONECT O2B 1 PB CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H20 H21 CONECT C4' 4 C5' C3' O4' H22 CONECT C3' 4 C4' O3' C2' H23 CONECT O3' 2 C3' H24 CONECT C2' 4 C3' C1' H25 H26 CONECT C1' 4 C2' O4' N1 H27 CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H28 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H29 H30 H31 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H32 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H1 1 O1A CONECT H2 1 O1B CONECT H3 1 C1Q CONECT H4 1 C2Q CONECT H5 1 O2Q CONECT H6 1 C3Q CONECT H8 1 C2M CONECT H9 1 C2M CONECT H10 1 C2M CONECT H11 1 C1M CONECT H12 1 C1M CONECT H13 1 C1M CONECT H14 1 C4Q CONECT H15 1 O4Q CONECT H16 1 C5Q CONECT H17 1 C6Q CONECT H18 1 C6Q CONECT H19 1 C6Q CONECT H20 1 C5' CONECT H21 1 C5' CONECT H22 1 C4' CONECT H23 1 C3' CONECT H24 1 O3' CONECT H25 1 C2' CONECT H26 1 C2' CONECT H27 1 C1' CONECT H28 1 C6 CONECT H29 1 C5M CONECT H30 1 C5M CONECT H31 1 C5M CONECT H32 1 N3 END HET QDM 68 HETNAM QDM TDP-3,6-dideoxy-3-N,N-dimethylglucose FORMUL QDM C18 H31 N3 O14 P2 RESIDUE QDN 48 CONECT O1 2 C10 H1 CONECT C10 4 O1 C11 C4 H2 CONECT C11 4 C10 N1 C12 H3 CONECT N1 3 C11 C15 C16 CONECT C15 4 N1 C14 H5 H6 CONECT C14 4 C15 C13 H7 H8 CONECT C16 4 N1 C17 H9 H10 CONECT C17 4 C16 C18 C13 H11 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 H13 H14 CONECT C13 4 C14 C17 C12 H15 CONECT C12 4 C11 C13 H16 H17 CONECT C4 3 C10 C5 C3 CONECT C5 3 C4 C6 H18 CONECT C6 3 C5 N H19 CONECT N 2 C6 C7 CONECT C7 3 N C3 C8 CONECT C3 3 C4 C7 C2 CONECT C2 3 C3 C1 H20 CONECT C8 3 C7 C9 H21 CONECT C9 3 C8 C1 H22 CONECT C1 3 C2 C9 O CONECT O 2 C1 C CONECT C 4 O H23 H24 H25 CONECT H1 1 O1 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C13 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C5 CONECT H19 1 C6 CONECT H20 1 C2 CONECT H21 1 C8 CONECT H22 1 C9 CONECT H23 1 C CONECT H24 1 C CONECT H25 1 C END HET QDN 48 HETSYN QDN (9S)-6'-methoxycinchonan-9-ol HETNAM QDN Quinidine FORMUL QDN C20 H24 N2 O2 RESIDUE QDO 24 CONECT O3 1 N3 CONECT N3 3 O3 C2 C4 CONECT C2 3 N3 C1 C11 CONECT C1 4 C2 H2 H3 BR2 CONECT C11 3 C2 C12 N10 CONECT C12 4 C11 H5 H6 BR1 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H8 CONECT C6 3 C5 C7 H9 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C4 C8 N10 CONECT N10 3 C11 C9 O10 CONECT O10 1 N10 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT BR1 1 C12 CONECT BR2 1 C1 END HET QDO 24 HETSYN QDO conoidin A HETNAM QDO 2,3-bis(bromomethyl)quinoxaline 1,4-dioxide FORMUL QDO C10 H8 Br2 N2 O2 RESIDUE QDR 32 CONECT CAA 4 CAN HAA HAAA HAAB CONECT NAB 3 CAO HNAB HNAA CONECT OAC 1 CAR CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAN HAE CONECT CAF 3 CAD CAS HAF CONECT CAG 4 SAM CAP HAG HAGA CONECT NAH 3 NAK CAQ HNAH CONECT NAI 2 CAO CAQ CONECT NAJ 2 CAP CAT CONECT NAK 2 NAH CAO CONECT NAL 3 CAP CAR HNAL CONECT SAM 2 CAG CAQ CONECT CAN 3 CAA CAE CAT CONECT CAO 3 NAB NAI NAK CONECT CAP 3 CAG NAJ NAL CONECT CAQ 3 NAH NAI SAM CONECT CAR 3 OAC NAL CAS CONECT CAS 3 CAF CAR CAT CONECT CAT 3 NAJ CAN CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HNAL 1 NAL CONECT HNAH 1 NAH END HET QDR 32 HETNAM QDR 2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-m HETNAM 2 QDR ethylquinazolin-4(3H)-one FORMUL QDR C12 H12 N6 O1 S1 RESIDUE QDS 30 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C11 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C10 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 C5 C9 CONECT C11 3 C2 O12 N CONECT O12 1 C11 CONECT N 3 C11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT OXT 2 C HXT CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HG 1 OG END HET QDS 30 HETNAM QDS N-(quinoxalin-2-ylcarbonyl)-D-serine FORMUL QDS C12 H11 N3 O4 RESIDUE QED 68 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 O7 CONECT C3 3 C2 C4 O8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C2 HO7 CONECT O8 2 C3 HO8 CONECT C9 3 C1 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 HN11 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 C21 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 O19 C41 CONECT O19 1 C18 CONECT C21 4 N14 C22 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 C24 HN23 CONECT C24 3 N23 O32 C33 CONECT N25 3 C26 O30 C41 CONECT C26 3 N25 C27 O31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C41 H29 CONECT O30 2 N25 HO30 CONECT O31 1 C26 CONECT O32 1 C24 CONECT C33 3 C24 N34 C38 CONECT N34 3 C33 C35 O39 CONECT C35 3 N34 C36 O40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT O39 2 N34 HO39 CONECT O40 1 C35 CONECT C41 3 C18 N25 C29 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN23 1 N23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HO30 1 O30 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HO39 1 O39 END HET QED 68 HETSYN QED tren mono-2,3-catecholamido bis-N-hydroxypyridin-2-one- HETSYN 2 QED 6-amide HETNAM QED N,N'-{[(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)i HETNAM 2 QED mino]diethane-2,1-diyl}bis(1-hydroxy-6-oxo-1,6-dihydrop HETNAM 3 QED yridine-2-carboxamide) FORMUL QED C25 H28 N6 O9 RESIDUE QEG 72 CONECT O2 1 C11 CONECT S7 2 C18 C29 CONECT C11 3 O2 C12 N2 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C27 H13 H13A CONECT C14 3 C17 C27 H14 CONECT C15 3 C16 C28 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C14 C16 H17 CONECT C18 3 S7 C16 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C29 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C13 C14 C28 CONECT C28 3 C15 C27 H28 CONECT C29 3 S7 C20 H29 CONECT N2 3 C11 C7 HN2 CONECT C7 4 N2 C6 C8 H7 CONECT C6 3 C7 O1 N1 CONECT O1 1 C6 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C9 O4E N4 CONECT O4E 1 C10 CONECT N4 3 C10 HN4 HN4A CONECT N1 3 C6 C2 HN1 CONECT C2 4 N1 C1 C3 H2 CONECT C1 3 C2 O9 N9 CONECT O9 1 C1 CONECT C3 4 C2 C4 H3 H30 CONECT C4 4 C3 C5 H4 H31 CONECT C5 3 C4 O8E O8 CONECT O8E 1 C5 CONECT O8 2 C5 H32 CONECT N9 3 C1 HN9 HN9A CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H30 1 C3 CONECT H4 1 C4 CONECT H31 1 C4 CONECT H32 1 O8 CONECT HN9 1 N9 CONECT HN9A 1 N9 END HET QEG 72 HETNAM QEG N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-g HETNAM 2 QEG lutaminyl-L-alpha-glutamine FORMUL QEG C29 H32 N4 O6 S1 RESIDUE QEH 90 CONECT O1 1 C1 CONECT C1 3 O1 O1A C2 CONECT O1A 2 C1 C1A CONECT C1A 4 O1A C2A H1A1 H1A2 CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A H1 CONECT C3A 4 C2A O3A H3A1 H3A2 CONECT O3A 2 C3A P CONECT P 4 O3A O1B O2B O3B CONECT O1B 1 P CONECT O2B 2 P C2B CONECT O3B 2 P H3B CONECT C2B 4 O2B C19 H2B1 H2B2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C2B N1 H191 H192 CONECT C20 4 N1 H201 H202 H203 CONECT C21 4 N1 H211 H212 H213 CONECT N1 4 C19 C20 C21 C22 CONECT C22 4 N1 H221 H222 H223 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H2A 1 C2A CONECT H1 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3B 1 O3B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET QEH 90 HETSYN QEH L-ALPHA LYSOPHOSPHATIDYLCHOLINE,STEAROYL HETNAM QEH (7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA- HETNAM 2 QEH 4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE FORMUL QEH C26 H55 N1 O7 P1 1+ RESIDUE QEI 35 CONECT C1 4 C2 C3 N1 H1 CONECT C2 4 C1 C4 O1 H2 CONECT C3 3 C1 C5 H3 CONECT C4 4 C2 C5 O2 H4 CONECT C5 3 C3 C4 H5 CONECT C6 4 N1 C7 H6 H6A CONECT C9 3 C10 C11 C7 CONECT C10 3 C9 N2 N3 CONECT C11 3 C9 N4 O3 CONECT O1 2 C2 HO1 CONECT O2 2 C4 HO2 CONECT N1 3 C1 C6 HN1 CONECT C7 3 C6 C9 C8 CONECT C8 3 C7 N2 H8 CONECT N2 3 C10 C8 HN2 CONECT N3 2 C10 C12 CONECT C12 3 N3 N5 N4 CONECT N5 3 C12 HN5 HN5A CONECT N4 3 C11 C12 HN4 CONECT O3 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT HN4 1 N4 END HET QEI 35 HETSYN QEI queuine HETNAM QEI 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-y HETNAM 2 QEI l]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin- HETNAM 3 QEI 4-one FORMUL QEI C12 H15 N5 O3 RESIDUE QEJ 15 CONECT C1 2 N2 CA CONECT N2 1 C1 CONECT CA 4 C1 CB N HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG N HD2 HD3 CONECT N 3 CA CD H CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H 1 N END HET QEJ 15 HETNAM QEJ (2S)-pyrrolidine-2-carbonitrile FORMUL QEJ C5 H8 N2 RESIDUE QEL 51 CONECT C1 3 C6 C01 H1 CONECT N1 3 C10 C11 C13 CONECT O1 2 C14 H26 CONECT C2 3 C16 C18 H2 CONECT O2 2 C18 HO2 CONECT C3 3 C18 C19 H3 CONECT C4 3 C5 C7 C02 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H7 H7A CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 C10 H9 H9A CONECT C01 3 C1 C02 H01 CONECT C02 3 C4 C01 H02 CONECT C10 4 N1 C9 H10 H10A CONECT C11 4 N1 C12 H11 H11A CONECT C12 4 C8 C11 H12 H12A CONECT C13 4 N1 C14 C24 H13 CONECT C14 4 O1 C13 C15 H27 CONECT C15 3 C14 C16 C19 CONECT C16 3 C2 C15 H16 CONECT C18 3 C2 O2 C3 CONECT C19 3 C3 C15 H19 CONECT C24 4 C13 H24 H24A H24B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 O1 CONECT H27 1 C14 END HET QEL 51 HETNAM QEL 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]p HETNAM 2 QEL henol FORMUL QEL C21 H27 N1 O2 RESIDUE QEM 54 CONECT C 3 C16 C21 H CONECT N 3 C10 C11 C13 CONECT O 2 C20 HO CONECT C01 3 C02 C06 H01 CONECT O01 2 C15 HO01 CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 4 C02 C08 H07 H07A CONECT C08 4 C07 C09 C12 H08 CONECT C09 4 C08 C10 H09 H09A CONECT C10 4 N C09 H10 H10A CONECT C11 4 N C12 H11 H11A CONECT C12 4 C08 C11 H12 H12A CONECT C13 4 N C14 H13 H13A CONECT C14 4 C13 C15 C17 H14 CONECT C15 4 O01 C14 C16 H15 CONECT C16 3 C C15 C18 CONECT C17 4 C14 H17 H17A H17B CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 O C19 C21 CONECT C21 3 C C20 H21 CONECT H 1 C CONECT HO 1 O CONECT H01 1 C01 CONECT HO01 1 O01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 END HET QEM 54 HETNAM QEM 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methy HETNAM 2 QEM lpropyl]phenol FORMUL QEM C22 H29 N1 O2 RESIDUE QFG 40 CONECT C 3 O CA3 OXT CONECT N 2 CA1 HN CONECT O 1 C CONECT C1 3 N2 N3 CA1 CONECT C2 3 O2 N3 CA2 CONECT N2 2 C1 CA2 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CZ 3 CE1 CE2 HZ CONECT CA1 3 N C1 CB1 CONECT CA2 3 C2 N2 CB2 CONECT CA3 4 C N3 HA3 HA3A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CB2 3 CA2 CG2 HB2 CONECT CD1 3 CE1 CG2 HD1 CONECT CD2 3 CE2 CG2 HD2 CONECT CD3 3 NE1 OE1 CG1 CONECT CE1 3 CZ CD1 HE1 CONECT NE1 3 CD3 HNE1 HNEA CONECT OE1 1 CD3 CONECT CE2 3 CZ CD2 HE2 CONECT CG1 4 CB1 CD3 HG1 HG1A CONECT CG2 3 CB2 CD1 CD2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HZ 1 CZ CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HNE1 1 NE1 CONECT HNEA 1 NE1 CONECT HE2 1 CE2 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HXT 1 OXT END HET QFG 40 HETSYN QFG CHROMOPHORE (GLN-PHE-GLY) HETNAM QFG {(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene- HETNAM 2 QFG 5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid FORMUL QFG C16 H16 N4 O4 RESIDUE QFH 19 CONECT OA4 2 C3 HA4 CONECT CA5 4 C3 HA51 HA52 HA53 CONECT CA3 4 CA2 HA31 HA32 HA33 CONECT CA2 4 CA3 OA3 CA1 C3 CONECT OA3 2 CA2 HA3 CONECT CA1 3 CA2 OA1 OA2 CONECT C3 4 OA4 CA5 CA2 H3 CONECT OA1 2 CA1 HA1 CONECT OA2 1 CA1 CONECT HA4 1 OA4 CONECT H3 1 C3 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA53 1 CA5 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 CONECT HA3 1 OA3 CONECT HA1 1 OA1 END HET QFH 19 HETNAM QFH (2S,3S)-2,3-dihydroxy-2-methylbutanoic acid FORMUL QFH C5 H10 O4 RESIDUE QFI 86 CONECT C 4 C5 C27 C1 H CONECT O 2 C3 C27 CONECT C5 4 C O4 C3 H5 CONECT O4 2 C5 C4 CONECT C4 3 O4 N1 O5 CONECT N1 3 C4 C6 HN1 CONECT C6 4 N1 C7 C8 H6 CONECT C7 4 C6 C15 O6 H7 CONECT C15 4 C7 N2 H151 H152 CONECT N2 3 C15 C16 S CONECT C16 4 N2 C17 H161 H162 CONECT C17 4 C16 C24 C25 H17 CONECT C24 4 C17 H241 H242 H243 CONECT C25 4 C17 H251 H252 H253 CONECT S 4 N2 C18 O7 O8 CONECT C18 3 S C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O1 C22 CONECT O1 2 C21 C26 CONECT C26 4 O1 H261 H262 H263 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O7 1 S CONECT O8 1 S CONECT O6 2 C7 HO6 CONECT C8 4 C6 C9 H81 H82 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C12 H10 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 O40 C13 CONECT O40 2 C14 C41 CONECT C41 4 O40 P42 H411 H412 CONECT P42 4 C41 O45 O44 O43 CONECT O45 2 P42 HO45 CONECT O44 2 P42 HO44 CONECT O43 1 P42 CONECT C13 3 C14 C11 H13 CONECT C11 3 C9 C13 H11 CONECT O5 1 C4 CONECT C3 4 O C5 H31 H32 CONECT C27 4 C O O9 H27 CONECT O9 2 C27 C2 CONECT C2 4 O9 C1 H21 H22A CONECT C1 4 C C2 H11A H12A CONECT H 1 C CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HO45 1 O45 CONECT HO44 1 O44 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H27 1 C27 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H11A 1 C1 CONECT H12A 1 C1 END HET QFI 86 HETNAM QFI ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURA HETNAM 2 QFI N-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METH HETNAM 3 QFI OXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONI HETNAM 4 QFI C ACID FORMUL QFI C29 H41 N2 O12 P1 S1 RESIDUE QG8 106 CONECT C1 3 O2 C3 N6 CONECT O2 1 C1 CONECT C3 4 C1 C4 C20 C21 CONECT C4 4 C3 C5 O17 H4 CONECT C5 4 C4 N6 H5 H5A CONECT N6 3 C1 C5 C7 CONECT C7 4 N6 C8 C11 H7 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 C10 C13 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C7 C10 O12 H11 CONECT O12 2 C11 HO12 CONECT C13 3 C9 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C8 C15 H16 CONECT O17 2 C4 HO17 CONECT C18 4 C19 C20 H18 H18A CONECT C19 4 C18 N36 H19 H19A CONECT C20 4 C3 C18 H20 H20A CONECT C21 4 C3 C22 H21 H21A CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C29 C50 C54 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C35 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 4 C32 N36 H35 H35A CONECT N36 3 C19 C35 N37 CONECT N37 3 N36 C38 HN37 CONECT C38 3 N37 C39 O49 CONECT C39 4 C38 N40 C45 H39 CONECT N40 3 C39 C41 HN40 CONECT C41 3 N40 O42 O44 CONECT O42 2 C41 C43 CONECT C43 4 O42 H43 H43A H43B CONECT O44 1 C41 CONECT C45 4 C39 C46 C47 C48 CONECT C46 4 C45 H46 H46A H46B CONECT C47 4 C45 H47 H47A H47B CONECT C48 4 C45 H48 H48A H48B CONECT O49 1 C38 CONECT C50 3 C28 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C28 C53 H54 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HN37 1 N37 CONECT H39 1 C39 CONECT HN40 1 N40 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 END HET QG8 106 HETNAM QG8 METHYL ((S)-1-(2-([1,1'-BIPHENYL]-4-YLMETHYL)-2-(3-((3S HETNAM 2 QG8 ,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDR HETNAM 3 QG8 O-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)HYDRAZINYL HETNAM 4 QG8 )-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE FORMUL QG8 C44 H52 N4 O6 RESIDUE QG9 105 CONECT C1 3 O2 N6 C3 CONECT O2 1 C1 CONECT C4 4 C5 O17 C3 H4 CONECT C5 4 C4 N6 H51C H52C CONECT N6 3 C1 C5 C7 CONECT C7 4 N6 C8 C11 H7 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 C10 C13 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C7 C10 O12 H11 CONECT O12 2 C11 H12 CONECT C13 3 C9 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C8 C15 H16 CONECT O17 2 C4 H17 CONECT C18 4 C19 C20 H181 H182 CONECT C19 4 C18 N36 H191 H192 CONECT C21 4 C22 C3 H211 H212 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C22 C24 H23 CONECT C28 3 C29 C54 C50 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C35 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 4 C32 N36 H351 H352 CONECT N36 3 C19 C35 N37 CONECT N37 3 N36 C38 H37 CONECT C38 3 N37 C39 O49 CONECT C39 4 C38 N40 C45 H39 CONECT N40 3 C39 C41 H40 CONECT C41 3 N40 O42 O44 CONECT O42 2 C41 C43 CONECT C43 4 O42 H431 H432 H433 CONECT O44 1 C41 CONECT C45 4 C39 C46 C47 C48 CONECT C46 4 C45 H461 H462 H463 CONECT C47 4 C45 H471 H472 H473 CONECT C48 4 C45 H481 H482 H483 CONECT O49 1 C38 CONECT C54 3 C28 C53 H54 CONECT C53 3 C54 N52 H53 CONECT N52 2 C53 C51 CONECT C51 3 N52 C50 H51 CONECT C3 4 C1 C4 C21 C20 CONECT C50 3 C28 C51 H50 CONECT C20 4 C18 C3 H201 H202 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H17 1 O17 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H12 1 O12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H50 1 C50 CONECT H54 1 C54 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 N37 CONECT H39 1 C39 CONECT H40 1 N40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H51 1 C51 CONECT H53 1 C53 END HET QG9 105 HETNAM QG9 METHYL ((S)-1-(2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S, HETNAM 2 QG9 2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDI HETNAM 3 QG9 N-3-YL)PROPYL)-2-(4-(PYRIDIN-4-YL)BENZYL)HYDRAZINYL)-3, HETNAM 4 QG9 3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE FORMUL QG9 C43 H51 N5 O6 RESIDUE QGA 58 CONECT C9 4 C12 C1 H9C1 H9C2 CONECT C12 4 C9 C15 H121 H122 CONECT C15 4 C12 C18 H151 H152 CONECT C18 4 C15 C21 H181 H182 CONECT C21 4 C18 C24 C1 H21 CONECT C24 4 C21 C27 H241 H242 CONECT C27 4 C24 C30 H271 H272 CONECT C30 3 C27 N33 O34 CONECT N33 3 C30 C35 C36 CONECT O34 1 C30 CONECT C35 4 N33 C60 H351 H352 CONECT C36 4 N33 C37 H361 H362 CONECT C37 4 C36 C40 O47 H37 CONECT C40 4 C37 C41 O49 H40 CONECT C41 4 C40 C42 O51 H41 CONECT C42 4 C41 C43 O53 H42 CONECT C43 4 C42 O44 H431 H432 CONECT O44 2 C43 H44 CONECT O47 2 C37 H47 CONECT O49 2 C40 H49 CONECT O51 2 C41 H51 CONECT O53 2 C42 H53 CONECT C60 4 C35 O63 H601 H602 CONECT O63 2 C60 H63 CONECT C1 4 C9 C21 H1C1 H1C2 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H47 1 O47 CONECT H41 1 C41 CONECT H49 1 O49 CONECT H42 1 C42 CONECT H51 1 O51 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H53 1 O53 CONECT H44 1 O44 CONECT H63 1 O63 END HET QGA 58 HETNAM QGA 1-[(3-CYCLOHEXYLPROPANOYL)(2-HYDROXYETHYL)AMINO]-1-DEOX HETNAM 2 QGA Y-D-ALLITOL FORMUL QGA C17 H33 N1 O7 RESIDUE QGF 65 CONECT C1 4 C2 H1 H1A H1B CONECT CL1 1 C21 CONECT C2 4 C1 C3 C30 H2 CONECT CL2 1 C24 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C6 N26 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 S7 H6 H6A CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 C15 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 O16 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 N10 C14 H15 H15A CONECT O16 2 C13 C17 CONECT C17 4 O16 C18 H17 H17A CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 CL1 C20 C23 CONECT C23 3 C21 C24 H23 CONECT C24 3 CL2 C18 C23 CONECT N26 3 C4 O27 C28 CONECT O27 2 N26 HO27 CONECT C28 3 N26 O29 H28 CONECT O29 1 C28 CONECT C30 3 C2 N31 N36 CONECT N31 2 C30 C32 CONECT C32 3 N31 C33 H32 CONECT C33 3 C32 F34 C35 CONECT F34 1 C33 CONECT C35 3 C33 N36 H35 CONECT N36 2 C30 C35 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT H28 1 C28 CONECT H32 1 C32 CONECT H35 1 C35 END HET QGF 65 HETNAM QGF N-[(2S,4S)-1-({4-[(2,4-dichlorobenzyl)oxy]piperidin-1-y HETNAM 2 QGF l}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2 HETNAM 3 QGF -yl]-N-hydroxyformamide FORMUL QGF C23 H29 Cl2 F1 N4 O5 S1 RESIDUE QGG 42 CONECT N1 3 C2 H1N1 H1N2 CONECT C2 3 N1 N3 N27 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 C14 CONECT N5 2 C4 C6 CONECT C6 3 N5 C7 H6 CONECT C7 3 C6 CL8 C9 CONECT CL8 1 C7 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 S15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C4 C9 C13 CONECT S15 4 C12 O16 O17 N18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT N18 3 S15 C19 C22 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 N18 C21 C24 H22 CONECT C24 3 C22 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 H26 CONECT N27 3 C2 H271 H272 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H26 1 O26 END HET QGG 42 HETNAM QGG 1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7 HETNAM 2 QGG -YL}SULFONYL)-D-PROLINE FORMUL QGG C15 H16 Cl1 N5 O4 S1 RESIDUE QH3 21 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C12 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 C11 CONECT C06 4 C05 S07 H061 H062 CONECT S07 2 C06 C08 CONECT C08 3 S07 N09 N10 CONECT N09 2 C08 H09 CONECT N10 3 C08 H101 H102 CONECT C11 3 C05 C12 H11 CONECT C12 3 C02 C11 CL2 CONECT CL2 1 C12 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H11 1 C11 CONECT H09 1 N09 CONECT H101 1 N10 CONECT H102 1 N10 END HET QH3 21 HETNAM QH3 3,4-dichlorobenzyl carbamimidothioate FORMUL QH3 C8 H8 Cl2 N2 S1 RESIDUE QHF 69 CONECT C1 4 C2 H1 H1A H1B CONECT F1 1 C22 CONECT N1 3 S1 C7 C18 CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 C6 CONECT C2 4 C1 C3 C20 H2 CONECT N2 2 O3 C13 CONECT O2 1 S1 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C4 O4 C19 CONECT O3 2 N2 C15 CONECT C4 4 C3 N3 C5 C6 CONECT N4 2 C20 C21 CONECT O4 2 N3 HO4 CONECT C5 4 C4 H5 H5A H5B CONECT N5 2 C20 C23 CONECT O5 1 C19 CONECT C6 4 S1 C4 H6 H6A CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 C17 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 C15 CONECT C13 3 N2 C12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 O3 C12 C16 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C9 C18 H17 H17A CONECT C18 4 N1 C17 H18 H18A CONECT C19 3 N3 O5 H19 CONECT C20 3 C2 N4 N5 CONECT C21 3 N4 C22 H21 CONECT C22 3 F1 C21 C23 CONECT C23 3 N5 C22 H23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 END HET QHF 69 HETNAM QHF N-[(2S,4S)-1-({4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl HETNAM 2 QHF ]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2- HETNAM 3 QHF methylpentan-2-yl]-N-hydroxyformamide FORMUL QHF C23 H34 F1 N5 O5 S1 RESIDUE QI1 44 CONECT O1 2 N1 H19 CONECT N1 3 O1 C1 H20 CONECT C1 3 N1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 N2 H5 H6 CONECT N2 3 C4 C5 C9 CONECT C5 4 N2 C6 H7 H8 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H9 CONECT C8 3 C7 C12 H10 CONECT C9 4 N2 C13 H11 H12 CONECT C10 3 C6 C11 H13 CONECT C11 3 C10 C12 H14 CONECT C12 3 C8 C11 CL1 CONECT CL1 1 C12 CONECT C13 3 C9 C14 C16 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C18 H16 CONECT C16 3 C13 C17 H17 CONECT C17 3 C16 C18 H18 CONECT C18 3 C15 C17 CL2 CONECT CL2 1 C18 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 O1 CONECT H20 1 N1 END HET QI1 44 HETNAM QI1 4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide FORMUL QI1 C18 H20 Cl2 N2 O2 RESIDUE QI2 63 CONECT OAA 2 NAB H27 CONECT NAB 3 OAA CAC H28 CONECT CAC 3 NAB OAD CAE CONECT OAD 1 CAC CONECT CAE 4 CAC CAF CAK HAE CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH OAL HAG CONECT CAH 3 CAG CAI CAM CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAO HAJ CONECT CAK 4 CAE CAQ HAK H29 CONECT OAL 2 CAG CAR CONECT CAM 3 CAH CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAJ CAN FAP CONECT FAP 1 CAO CONECT CAQ 4 CAK NAT HAQ H30 CONECT CAR 4 OAL HAR HARA HARB CONECT CAS 4 NAT HAS HASA HASB CONECT NAT 3 CAQ CAS CAU CONECT CAU 4 NAT CAV HAU H31 CONECT CAV 4 CAU CAW HAV H32 CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 3 CAW CAY CBB CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAY CBA CBD CONECT CBA 4 CAZ HBA HBAA HBAB CONECT CBB 3 CAX CBC HBB CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CAZ CBC FBE CONECT FBE 1 CBD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAY 1 CAY CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT H27 1 OAA CONECT H28 1 NAB CONECT H29 1 CAK CONECT H30 1 CAQ CONECT H31 1 CAU CONECT H32 1 CAV END HET QI2 63 HETNAM QI2 (2S,4R)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methy HETNAM 2 QI2 l)amino}ethyl)-4-(4-fluorophenyl)-N-hydroxy-4-methoxybu HETNAM 3 QI2 tanamide FORMUL QI2 C24 H32 F2 N2 O3 RESIDUE QI3 43 CONECT C1 3 O1 C2 N2 CONECT N1 3 C2 S1 C17 CONECT O1 1 C1 CONECT C2 4 C1 N1 C3 H1 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 O5 C17 H4 CONECT O2 2 N2 H15 CONECT N2 3 C1 O2 H16 CONECT C5 3 C6 C8 O5 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C10 H6 CONECT C8 3 C5 C9 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C7 C9 CL1 CONECT CL1 1 C10 CONECT O3 1 S1 CONECT S1 4 N1 O3 C11 O4 CONECT C11 3 S1 C12 C14 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C16 H10 CONECT O4 1 S1 CONECT C14 3 C11 C15 H11 CONECT C15 3 C14 C16 H12 CONECT C16 3 C13 C15 CL2 CONECT CL2 1 C16 CONECT O5 2 C4 C5 CONECT C17 4 N1 C4 H13 H14 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 O2 CONECT H16 1 N2 END HET QI3 43 HETNAM QI3 (4R)-4-(4-chlorophenoxy)-1-[(4-chlorophenyl)sulfonyl]-N HETNAM 2 QI3 -hydroxy-L-prolinamide FORMUL QI3 C17 H16 Cl2 N2 O5 S1 RESIDUE QI9 48 CONECT O1 2 C10 H1 CONECT C10 4 O1 C11 C4 H2 CONECT C11 4 C10 N1 C12 H3 CONECT N1 3 C11 C15 C16 CONECT C15 4 N1 C14 H5 H6 CONECT C14 4 C15 C13 H7 H8 CONECT C16 4 N1 C17 H9 H10 CONECT C17 4 C16 C18 C13 H11 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 H13 H14 CONECT C13 4 C14 C17 C12 H15 CONECT C12 4 C11 C13 H16 H17 CONECT C4 3 C10 C5 C3 CONECT C5 3 C4 C6 H18 CONECT C6 3 C5 N H19 CONECT N 2 C6 C7 CONECT C7 3 N C3 C8 CONECT C3 3 C4 C7 C2 CONECT C2 3 C3 C1 H20 CONECT C8 3 C7 C9 H21 CONECT C9 3 C8 C1 H22 CONECT C1 3 C2 C9 O CONECT O 2 C1 C CONECT C 4 O H23 H24 H25 CONECT H1 1 O1 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C13 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C5 CONECT H19 1 C6 CONECT H20 1 C2 CONECT H21 1 C8 CONECT H22 1 C9 CONECT H23 1 C CONECT H24 1 C CONECT H25 1 C END HET QI9 48 HETSYN QI9 (3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol HETNAM QI9 Quinine FORMUL QI9 C20 H24 N2 O2 RESIDUE QIC 25 CONECT C1 4 O1 C2 C6 C7 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT O3 2 C4 HO3 CONECT C4 4 C3 O3 C5 H4 CONECT O4 2 C5 HO4 CONECT C5 4 C4 O4 C6 H5 CONECT O5 1 C7 CONECT C6 4 C1 C5 H6 H6A CONECT O6 2 C7 HO6 CONECT C7 3 C1 O5 O6 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET QIC 25 HETSYN QIC Quinic acid HETNAM QIC (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic HETNAM 2 QIC acid FORMUL QIC C7 H12 O6 RESIDUE QID 32 CONECT C01 3 C02 C06 S14 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 N08 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H06 CONECT C07 3 C05 N09 O10 CONECT N08 3 C04 C11 HN08 CONECT N09 3 C07 C11 O13 CONECT O10 1 C07 CONECT C11 3 N08 N09 O12 CONECT O12 1 C11 CONECT O13 2 N09 HO13 CONECT S14 4 C01 C15 O16 O17 CONECT C15 3 S14 C18 C22 CONECT O16 1 S14 CONECT O17 1 S14 CONECT C18 3 C15 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C15 C21 H22 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H06 1 C06 CONECT HN08 1 N08 CONECT HO13 1 O13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET QID 32 HETNAM QID 3-hydroxy-6-(phenylsulfonyl)quinazoline-2,4(1H,3H)-dion HETNAM 2 QID e FORMUL QID C14 H10 N2 O5 S1 RESIDUE QIG 43 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C8 CONECT N7 2 C2 C6 CONECT C8 3 C6 N9 N28 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 C22 CONECT N11 3 C10 C12 HN11 CONECT C12 3 N11 C13 C21 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 C20 CONECT N16 3 C15 N18 HN16 CONECT N18 2 N16 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C15 C19 C21 CONECT C21 3 C12 C20 H21 CONECT C22 3 C10 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 N28 CONECT N28 2 C8 C27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN16 1 N16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET QIG 43 HETNAM QIG N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4- HETNAM 2 QIG amine FORMUL QIG C21 H16 N6 RESIDUE QIL 24 CONECT C 3 O CA OXT CONECT N 3 CA CN H CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CN 3 N O1 HN CONECT O1 1 CN CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN 1 CN END HET QIL 24 HETNAM QIL N-formyl-L-isoleucine FORMUL QIL C7 H13 N1 O3 RESIDUE QIN 71 CONECT C15 3 C16 N3 N2 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C34 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N3 N4 CONECT N3 2 C15 C19 CONECT N4 3 C19 S1 C29 CONECT S1 4 N4 O1 C22 O2 CONECT O1 1 S1 CONECT C29 4 N4 H291 H292 H293 CONECT C34 3 C17 N35 O4 CONECT N35 3 C34 C36 HN35 CONECT C36 4 N35 C28 C56 H36 CONECT C28 4 C36 C8 N1 H28 CONECT C56 4 C36 C62 H561 H562 CONECT O4 1 C34 CONECT C22 4 S1 H221 H222 H223 CONECT O2 1 S1 CONECT C61 3 C62 C64 H61 CONECT C62 3 C56 C61 C63 CONECT C63 3 C62 S2 H63 CONECT S2 2 C63 C64 CONECT C64 3 C61 S2 H64 CONECT C8 4 C28 C10 H81 H82 CONECT N1 3 C28 HN11 HN12 CONECT C10 4 C8 C11 H101 H102 CONECT C11 4 C10 C13 H111 H112 CONECT C13 4 C11 H131 H132 H133 CONECT N2 3 C15 C5 HN2 CONECT C5 4 N2 C3 H51 H52 CONECT C1 4 C2 C3 H11 H12 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C5 C1 C2 H3 CONECT C4 4 C2 H41 H42 H43 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H28 1 C28 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET QIN 71 HETNAM QIN N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2 HETNAM 2 QIN S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSU HETNAM 3 QIN LFONYL)AMINO]ISONICOTINAMIDE FORMUL QIN C24 H37 N5 O3 S2 RESIDUE QIX 73 CONECT C10 3 N09 O11 C12 CONECT C13 4 C12 C14 H131 H132 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C27 C23 CONECT C24 3 C25 C23 H24 CONECT C26 3 C27 C25 H26 CONECT C28 3 C19 C27 H28 CONECT O54 1 C52 CONECT C52 3 O54 N53 C46 CONECT N53 3 C52 H531 H532 CONECT C46 4 C52 N45 H461 H462 CONECT N45 3 C46 C43 HN45 CONECT C43 3 N45 O44 C32 CONECT O44 1 C43 CONECT C32 4 C43 N31 H321 H322 CONECT N31 3 C32 C29 HN31 CONECT C29 3 N31 O30 C08 CONECT O30 1 C29 CONECT C08 4 C29 C07 N09 H08 CONECT C07 4 C08 C06 H071 H072 CONECT C06 4 C07 C05 H061 H062 CONECT C05 4 C06 N04 H051 H052 CONECT N04 3 C05 C02 HN04 CONECT C02 3 N04 N03 N01 CONECT N03 3 C02 H031 H032 CONECT N01 2 C02 HN01 CONECT N09 3 C10 C08 HN09 CONECT O11 1 C10 CONECT C12 4 C10 C13 C18 H12 CONECT C14 3 C13 N16 O15 CONECT N16 3 C14 O17 HN16 CONECT O17 2 N16 HO17 CONECT O15 1 C14 CONECT C18 4 C12 C19 H181 H182 CONECT C19 3 C20 C28 C18 CONECT C27 3 C22 C26 C28 CONECT C25 3 C24 C26 H25 CONECT C23 3 C22 C24 H23 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H531 1 N53 CONECT H532 1 N53 CONECT H461 1 C46 CONECT H462 1 C46 CONECT HN45 1 N45 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HN31 1 N31 CONECT H08 1 C08 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H051 1 C05 CONECT H052 1 C05 CONECT HN04 1 N04 CONECT H031 1 N03 CONECT H032 1 N03 CONECT HN01 1 N01 CONECT HN09 1 N09 CONECT H12 1 C12 CONECT HN16 1 N16 CONECT HO17 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H25 1 C25 CONECT H23 1 C23 END HET QIX 73 HETNAM QIX N~2~-[(2R)-4-(HYDROXYAMINO)-2-(2-NAPHTHYLMETHYL)-4-OXOB HETNAM 2 QIX UTANOYL]-L-ARGINYLGLYCYLGLYCINAMIDE FORMUL QIX C25 H34 N8 O6 RESIDUE QJ2 45 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C12 CONECT C12 4 C26 C11 H8 H9 CONECT C11 4 C12 C10 H10 H11 CONECT C10 4 C11 C09 H12 H13 CONECT C09 4 C10 C08 H14 H15 CONECT C08 4 C09 C06 H16 H17 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H18 H19 CONECT C03 3 C02 C04 H20 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H21 CONECT C07 4 C04 H22 H23 H24 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C09 CONECT H15 1 C09 CONECT H16 1 C08 CONECT H17 1 C08 CONECT H18 1 N02 CONECT H19 1 N02 CONECT H20 1 C03 CONECT H21 1 C05 CONECT H22 1 C07 CONECT H23 1 C07 CONECT H24 1 C07 END HET QJ2 45 HETNAM QJ2 6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine) FORMUL QJ2 C17 H24 N4 RESIDUE QJ4 51 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C14 CONECT C14 4 C26 C13 H8 H9 CONECT C13 4 C14 C12 H10 H11 CONECT C12 4 C13 C11 H12 H13 CONECT C11 4 C12 C10 H14 H15 CONECT C10 4 C11 C09 H16 H17 CONECT C09 4 C10 C08 H18 H19 CONECT C08 4 C09 C06 H20 H21 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H22 H23 CONECT C03 3 C02 C04 H24 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H25 CONECT C07 4 C04 H26 H27 H28 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C09 CONECT H19 1 C09 CONECT H20 1 C08 CONECT H21 1 C08 CONECT H22 1 N02 CONECT H23 1 N02 CONECT H24 1 C03 CONECT H25 1 C05 CONECT H26 1 C07 CONECT H27 1 C07 CONECT H28 1 C07 END HET QJ4 51 HETNAM QJ4 6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine) FORMUL QJ4 C19 H28 N4 RESIDUE QJ7 50 CONECT F23 1 C23 CONECT C23 3 F23 C24 C22 CONECT C24 3 C23 C25 H1 CONECT C25 3 C24 C26 H2 CONECT C26 3 C25 C21 H3 CONECT C22 3 C23 C21 H4 CONECT C21 3 C26 C22 C20 CONECT C20 4 C21 C19 H5 H6 CONECT C19 4 C20 N18 H7 H8 CONECT N18 3 C19 C17 H9 CONECT C17 4 N18 C15 H11 H12 CONECT C15 3 C17 C14 C16 CONECT C14 3 C15 C13 H13 CONECT C16 3 C15 N11 H14 CONECT N11 2 C16 C12 CONECT C12 3 N11 C13 H15 CONECT C13 3 C14 C12 O09 CONECT O09 2 C13 C08 CONECT C08 4 O09 C06 H16 H17 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H18 H19 CONECT C03 3 C02 C04 H20 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H21 CONECT C07 4 C04 H22 H23 H24 CONECT H1 1 C24 CONECT H2 1 C25 CONECT H3 1 C26 CONECT H4 1 C22 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 N18 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C12 CONECT H16 1 C08 CONECT H17 1 C08 CONECT H18 1 N02 CONECT H19 1 N02 CONECT H20 1 C03 CONECT H21 1 C05 CONECT H22 1 C07 CONECT H23 1 C07 CONECT H24 1 C07 END HET QJ7 50 HETNAM QJ7 6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin- HETNAM 2 QJ7 3-yl]oxy}methyl)-4-methylpyridin-2-amine FORMUL QJ7 C21 H23 F1 N4 O1 RESIDUE QJ8 53 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C12 CONECT C12 4 C26 O11 H8 H9 CONECT O11 2 C12 C4' CONECT C4' 4 O11 C5' C3' H10 CONECT C5' 4 C4' N1' H11 H12 CONECT N1' 3 C5' C2' H13 CONECT C3' 4 C4' C2' H15 H16 CONECT C2' 4 N1' C3' C10 H17 CONECT C10 4 C2' O09 H18 H19 CONECT O09 2 C10 C08 CONECT C08 4 O09 C06 H20 H21 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H22 H23 CONECT C03 3 C02 C04 H24 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H25 CONECT C07 4 C04 H26 H27 H28 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H13 1 N1' CONECT H15 1 C3' CONECT H16 1 C3' CONECT H17 1 C2' CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C08 CONECT H21 1 C08 CONECT H22 1 N02 CONECT H23 1 N02 CONECT H24 1 C03 CONECT H25 1 C05 CONECT H26 1 C07 CONECT H27 1 C07 CONECT H28 1 C07 END HET QJ8 53 HETNAM QJ8 6-({[(3R,5S)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy] HETNAM 2 QJ8 methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-am HETNAM 3 QJ8 ine FORMUL QJ8 C19 H27 N5 O2 RESIDUE QJ9 58 CONECT N1 2 C4 C3 CONECT N3 3 C4 C13 C17 CONECT C4 3 N1 N3 N2 CONECT C5 3 C6 C3 O1 CONECT C6 3 C5 C8 H6 CONECT C7 3 C8 C12 O1 CONECT C8 3 C6 C7 C9 CONECT C10 3 C9 C11 H10 CONECT C13 4 N3 C14 H13 H13A CONECT C15 4 C14 C16 H15 H15A CONECT C17 4 N3 C16 H17 H17A CONECT C20 3 C21 N5 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C19 H24 CONECT C26 4 C25 H26 H26A H26B CONECT C25 4 C26 N5 H25 H25A CONECT N5 3 C20 C25 C18 CONECT C18 3 N5 O2 N4 CONECT O2 1 C18 CONECT C23 3 C22 C24 H23 CONECT C19 3 C20 C24 N4 CONECT N4 3 C18 C19 C14 CONECT C14 4 C13 C15 N4 H14 CONECT C16 4 C15 C17 H16 H16A CONECT N2 2 C4 C1 CONECT C1 3 N2 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 N1 C5 C2 CONECT C9 3 C8 C10 H9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O1 2 C5 C7 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H23 1 C23 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 END HET QJ9 58 HETNAM QJ9 1-{(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidi HETNAM 2 QJ9 n-3-yl}-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one FORMUL QJ9 C26 H25 N5 O2 RESIDUE QJZ 33 CONECT C4 3 C5 S7 C3 CONECT C5 3 C4 C6 N9 CONECT C6 3 C5 C1 H6 CONECT C8 3 N11 N9 S7 CONECT C10 3 C15 C2 N19 CONECT C13 4 C12 H13 H13A H13B CONECT C15 3 C10 C16 H15 CONECT C21 4 S20 H21 H21A H21B CONECT C12 3 C13 O14 N11 CONECT O14 1 C12 CONECT N11 3 C8 C12 HN11 CONECT N9 2 C5 C8 CONECT S7 2 C4 C8 CONECT C3 3 C4 C2 H3 CONECT C1 3 C6 C2 H1 CONECT C2 3 C10 C3 C1 CONECT N19 2 C10 C18 CONECT C16 3 C15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N19 N17 S20 CONECT S20 2 C21 C18 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN11 1 N11 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H16 1 C16 END HET QJZ 33 HETNAM QJZ N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazo HETNAM 2 QJZ l-2-yl}acetamide FORMUL QJZ C14 H12 N4 O1 S2 RESIDUE QK0 45 CONECT C4 3 C5 N7 C3 CONECT C5 3 C4 C6 S9 CONECT C6 3 C5 C1 H6 CONECT C8 3 N10 N7 S9 CONECT C13 4 C12 H13 H13A H13B CONECT C15 3 C11 C16 H15 CONECT C17 3 N18 CL20 C16 CONECT C26 3 C25 C27 H26 CONECT C28 3 C27 F31 C29 CONECT C12 3 C13 O14 N10 CONECT O14 1 C12 CONECT N10 3 C8 C12 HN10 CONECT N7 2 C4 C8 CONECT S9 2 C5 C8 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C11 CONECT C11 3 C15 C1 C19 CONECT C19 3 C11 N18 H19 CONECT N18 2 C17 C19 CONECT CL20 1 C17 CONECT C16 3 C15 C17 N21 CONECT N21 3 C16 S22 HN21 CONECT S22 4 N21 O23 O24 C25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT C25 3 C26 S22 C30 CONECT C27 3 C26 C28 H27 CONECT F31 1 C28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H26 1 C26 CONECT HN10 1 N10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 END HET QK0 45 HETNAM QK0 N-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyrid HETNAM 2 QK0 in-3-yl)-1,3-benzothiazol-2-yl]acetamide FORMUL QK0 C20 H14 Cl1 F1 N4 O3 S2 RESIDUE QK5 58 CONECT N1 2 C2 C3 CONECT N3 3 C10 C14 C9 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C1 H5 CONECT C6 3 C7 C13 N2 CONECT C7 3 C4 C6 C8 CONECT C8 4 C7 C9 C12 H8 CONECT C10 4 N3 C11 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C18 N4 C16 CONECT C17 3 C16 N5 H17 CONECT C20 3 C21 C22 C19 CONECT C21 3 C20 C25 S1 CONECT C22 3 C20 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C26 4 N2 C27 H26 H26A CONECT C19 3 C20 C18 H19 CONECT C23 3 C22 C24 H23 CONECT C25 3 C21 C24 H25 CONECT S1 2 C21 C18 CONECT C18 3 C15 C19 S1 CONECT N4 2 C15 C14 CONECT C16 3 C15 C17 H16 CONECT N5 2 C17 C14 CONECT C14 3 N3 N4 N5 CONECT C9 4 N3 C8 H9 H9A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C8 C11 H12 H12A CONECT C1 3 C5 C2 H1 CONECT C2 3 N1 C1 H2 CONECT C3 3 N1 C4 N2 CONECT N2 3 C6 C26 C3 CONECT C27 2 C26 N6 CONECT N6 1 C27 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 END HET QK5 58 HETNAM QK5 (3-{(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]pipe HETNAM 2 QK5 ridin-3-yl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acet HETNAM 3 QK5 onitrile FORMUL QK5 C27 H24 N6 S1 RESIDUE QKH 168 CONECT O67 2 C67 HO67 CONECT C67 4 O67 C57 H671 H672 CONECT C57 4 C67 C47 O57 H57 CONECT C47 4 C57 O47 C37 H47 CONECT O47 2 C47 C11 CONECT O57 2 C57 C17 CONECT C17 4 O57 C27 O46 H17 CONECT C27 4 C17 C37 O27 H27 CONECT C37 4 C47 C27 O37 H37 CONECT O37 2 C37 C81 CONECT C81 4 O37 H811 H812 H813 CONECT O27 2 C27 C82 CONECT C82 4 O27 H821 H822 H823 CONECT O46 2 C17 C46 CONECT C46 4 O46 C36 C56 H46 CONECT C36 4 C46 O36 C26 H36 CONECT O36 2 C36 HO36 CONECT C26 4 C36 O26 C16 H26 CONECT O26 2 C26 C83 CONECT C83 4 O26 H831 H832 H833 CONECT C56 4 C46 C66 O56 H56 CONECT C66 4 C56 O66 H661 H662 CONECT O66 2 C66 HO66 CONECT O56 2 C56 C16 CONECT C16 4 C26 O56 O45 H16 CONECT O45 2 C16 C45 CONECT C45 4 O45 C35 C55 H45 CONECT C35 4 C45 O35 C25 H35 CONECT O35 2 C35 HO35 CONECT C25 4 C35 O25 C15 H25 CONECT O25 2 C25 C79 CONECT C79 4 O25 H791 H792 H793 CONECT C55 4 C45 C65 O55 H55 CONECT C65 4 C55 O65 H651 H652 CONECT O65 2 C65 C78 CONECT C78 4 O65 H781 H782 H783 CONECT O55 2 C55 C15 CONECT C15 4 C25 O55 O44 H15 CONECT O44 2 C15 C44 CONECT C44 4 O44 C34 C54 H44 CONECT C34 4 C44 O34 C24 H34 CONECT O34 2 C34 HO34 CONECT C24 4 C34 O24 C14 H24 CONECT O24 2 C24 C80 CONECT C80 4 O24 H801 H802 H803 CONECT C54 4 C44 C64 O54 H54 CONECT C64 4 C54 O64 H641 H642 CONECT O64 2 C64 HO64 CONECT O54 2 C54 C14 CONECT C14 4 C24 O54 O43 H14 CONECT O43 2 C14 C43 CONECT C43 4 O43 C33 C53 H43 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C33 O23 C13 H23 CONECT O23 2 C23 HO23 CONECT C53 4 C43 C63 O53 H53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT O53 2 C53 C13 CONECT C13 4 C23 O53 O42 H13 CONECT O42 2 C13 C42 CONECT C42 4 O42 C32 C52 H42 CONECT C32 4 C42 O32 C22 H32 CONECT O32 2 C32 HO32 CONECT C22 4 C32 O22 C12 H22 CONECT O22 2 C22 HO22 CONECT C52 4 C42 C62 O52 H52 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO62 CONECT O52 2 C52 C12 CONECT C12 4 C22 O52 O41 H12 CONECT O41 2 C12 C41 CONECT C41 4 O41 C51 C31 H41 CONECT C51 4 C41 C61 O51 H51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT O51 2 C51 C11 CONECT C11 4 O47 O51 C21 H11 CONECT C31 4 C41 O31 C21 H31 CONECT O31 2 C31 C84 CONECT C84 4 O31 H841 H842 H843 CONECT C21 4 C11 C31 O21 H21 CONECT O21 2 C21 HO21 CONECT HO67 1 O67 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H57 1 C57 CONECT H47 1 C47 CONECT H17 1 C17 CONECT H27 1 C27 CONECT H37 1 C37 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT H46 1 C46 CONECT H36 1 C36 CONECT HO36 1 O36 CONECT H26 1 C26 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 CONECT H56 1 C56 CONECT H661 1 C66 CONECT H662 1 C66 CONECT HO66 1 O66 CONECT H16 1 C16 CONECT H45 1 C45 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H25 1 C25 CONECT H791 1 C79 CONECT H792 1 C79 CONECT H793 1 C79 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H781 1 C78 CONECT H782 1 C78 CONECT H783 1 C78 CONECT H15 1 C15 CONECT H44 1 C44 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H24 1 C24 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H803 1 C80 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HO64 1 O64 CONECT H14 1 C14 CONECT H43 1 C43 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 CONECT H13 1 C13 CONECT H42 1 C42 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO62 1 O62 CONECT H12 1 C12 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H11 1 C11 CONECT H31 1 C31 CONECT H841 1 C84 CONECT H842 1 C84 CONECT H843 1 C84 CONECT H21 1 C21 CONECT HO21 1 O21 END HET QKH 168 HETSYN QKH Methyl-beta-cyclodextrin; (1S,3R,5R,6S,8R,10R,11S,13R,1 HETSYN 2 QKH 5R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31S,33R,35R,36R, HETSYN 3 QKH 37R,38R,39R,40R,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5, HETSYN 4 QKH 15,20,25,30,35-hexakis(hydroxymethyl)-40,42,43,45,47,49 HETSYN 5 QKH -hexamethoxy-10-(methoxymethyl)-2,4,7,9,12,14,17,19,22, HETSYN 6 QKH 24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2~3,6~.2~8, HETSYN 7 QKH 11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontan HETSYN 8 QKH e-36,37,38,39,41,44,46,48-octol HETNAM QKH Methyl-cyclo-hepta-amylose FORMUL QKH C49 H84 O35 RESIDUE QKV 34 CONECT N1 3 C8 C9 C1 CONECT C4 3 C13 C3 O1 CONECT C5 4 C2 C9 H5 H5A CONECT C6 4 C8 C2 H6 H6A CONECT C8 4 N1 C6 H8 H8A CONECT C10 4 C3 O2 H10 H10A CONECT C13 3 C4 C15 H13 CONECT C15 3 C13 C14 H15 CONECT BR1 1 C14 CONECT C14 3 C15 BR1 C11 CONECT C3 3 C4 C10 C11 CONECT C11 3 C14 C3 H11 CONECT O1 2 C4 C2 CONECT C2 4 C5 C6 O1 O2 CONECT O2 2 C10 C2 CONECT C9 4 N1 C5 H9 H9A CONECT C1 4 N1 O3 H1 H1A CONECT O3 2 C1 HO3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO3 1 O3 END HET QKV 34 HETNAM QKV (6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]- HETNAM 2 QKV 1'-yl)methanol FORMUL QKV C13 H16 Br1 N1 O3 RESIDUE QL2 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAS CONECT N2 1 CAS CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 CAV HN6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 CAL CONECT CAA 4 CAL HAA HAAA HAAB CONECT FAE 1 CAT CONECT FAF 1 CAU CONECT CAI 3 CAT CAU HAI CONECT CAJ 3 CAT CAV HAJ CONECT CAK 3 CAU CAV HAK CONECT CAL 4 N9 CAA HAL HALA CONECT CAS 2 C2 N2 CONECT CAT 3 FAE CAI CAJ CONECT CAU 3 FAF CAI CAK CONECT CAV 3 N6 CAJ CAK CONECT HN6 1 N6 CONECT H8 1 C8 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET QL2 32 HETNAM QL2 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbo HETNAM 2 QL2 nitrile FORMUL QL2 C14 H10 F2 N6 RESIDUE QLE 65 CONECT O5 1 C22 CONECT C22 3 O5 C20 C1 CONECT C20 4 C22 C21 C19 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C19 4 C20 C17 H191 H192 CONECT C17 4 C19 C18 C11 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C11 4 C17 O3 C9 H11 CONECT O3 2 C11 C12 CONECT C12 3 O3 O4 C13 CONECT O4 1 C12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N H141 H142 CONECT N 3 C14 C16 C15 CONECT C16 4 N H161 H162 H163 CONECT C15 4 N H151 H152 H153 CONECT C9 4 C11 C10 C8 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C8 3 C9 O2 O1 CONECT O2 1 C8 CONECT O1 2 C8 C5 CONECT C5 4 O1 C6 C3 H5 CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 H71C H72C H73C CONECT C3 4 C5 C4 C2 HA CONECT C4 4 C3 H41C H42C H43C CONECT C2 3 C3 C1 H2 CONECT C1 3 C22 C2 H1 CONECT H20 1 C20 CONECT H1 1 C1 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HA 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H2 1 C2 END HET QLE 65 HETNAM QLE [(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl HETNAM 2 QLE -2,8-bis(oxidanylidene)-1-oxacyclododec-9-en-4-yl] 3-(d HETNAM 3 QLE imethylamino)propanoate FORMUL QLE C22 H37 N1 O5 RESIDUE QLG 39 CONECT N 2 CA1 HN CONECT CA1 3 N CB1 C1 CONECT CA2 3 CB2 C2 N2 CONECT CA3 4 C N3 HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CB2 3 CA2 CG2 HB2 CONECT CG1 4 CB1 CD3 HG11 HG12 CONECT CG2 4 CB2 CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 HD21 HD22 HD23 CONECT CD3 3 CG1 NE1 OE1 CONECT NE1 3 CD3 HE11 HE12 CONECT OE1 1 CD3 CONECT C1 3 CA1 N2 N3 CONECT C2 3 CA2 O2 N3 CONECT N2 2 CA2 C1 CONECT O2 1 C2 CONECT N3 3 CA3 C1 C2 CONECT OXT 2 C HXT CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HG2 1 CG2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HB2 1 CB2 CONECT HN 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HE11 1 NE1 CONECT HE12 1 NE1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET QLG 39 HETSYN QLG CHROMOPHORE (GLN-LEU-GLY) HETNAM QLG [(4Z)-2-[(1Z)-4-AMINO-4-OXOBUTANIMIDOYL]-4-(2-METHYLPRO HETNAM 2 QLG PYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACI HETNAM 3 QLG D FORMUL QLG C13 H18 N4 O4 RESIDUE QLI 27 CONECT CAA 3 CAK HAA HAAA CONECT NAB 3 CAO HNAB HNAA CONECT OAC 2 CAL HOAC CONECT OAD 1 CAM CONECT OAE 1 CAL CONECT OAF 2 CAM HOAF CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAN HAH CONECT CAI 3 CAG CAP HAI CONECT OAJ 2 CAK CAP CONECT CAK 3 CAA OAJ CAL CONECT CAL 3 OAC OAE CAK CONECT CAM 3 OAD OAF CAN CONECT CAN 3 CAH CAM CAO CONECT CAO 4 NAB CAN CAP HAO CONECT CAP 4 CAI OAJ CAO HAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HOAC 1 OAC CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAO 1 CAO CONECT HAP 1 CAP END HET QLI 27 HETSYN QLI 2-amino-2-deoxy-isochorismic acid HETNAM QLI (5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3- HETNAM 2 QLI diene-1-carboxylic acid FORMUL QLI C10 H11 N1 O5 RESIDUE QLP 45 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 2 C HO CONECT CA 4 C CB N HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG NE2 OE1 CONECT NE2 3 CD HE21 HE22 CONECT OE1 1 CD CONECT N 3 CA C4A HN CONECT C4A 4 N C4 H4A1 H4A2 CONECT C4 3 C4A C5 C3 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O3P O2P O1P CONECT O3P 1 P CONECT O2P 2 P HO2P CONECT O1P 2 P HO1P CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C4 C2 O3 CONECT O3 2 C3 HO3 CONECT HO 1 O CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HN 1 N CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HO2P 1 O2P CONECT HO1P 1 O1P CONECT H6 1 C6 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 END HET QLP 45 HETSYN QLP N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN- HETSYN 2 QLP 4-YL}METHYL)-L-GLUTAMINE HETNAM QLP N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRID HETNAM 2 QLP IN-4-YL}METHYL)-L-GLUTAMINE FORMUL QLP C13 H20 N3 O8 P1 RESIDUE QLR 50 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAF CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAG CONECT C5 3 C4 C6 CAH CONECT C6 3 N1 C5 CAE CONECT CAA 4 CAL HAA HAAA HAAB CONECT CAB 4 OAO HAB HABA HABB CONECT CAC 4 OAP HAC HACA HACB CONECT CAD 4 OAQ HAD HADA HADB CONECT CAE 4 C6 HAE HAEA HAEB CONECT NAF 3 C2 HNAF HNAA CONECT NAG 3 C4 HNAG HNAB CONECT CAH 2 C5 CAI CONECT CAI 2 CAH CAZ CONECT CAJ 3 CAU CAW HAJ CONECT CAK 3 CAU CAX HAK CONECT CAL 4 CAA CAZ HAL HALA CONECT OAO 2 CAB CAW CONECT OAP 2 CAC CAX CONECT OAQ 2 CAD CAY CONECT CAU 3 CAJ CAK CAZ CONECT CAW 3 CAJ OAO CAY CONECT CAX 3 CAK OAP CAY CONECT CAY 3 OAQ CAW CAX CONECT CAZ 4 CAI CAL CAU HAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HNAF 1 NAF CONECT HNAA 1 NAF CONECT HNAG 1 NAG CONECT HNAB 1 NAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAZ 1 CAZ END HET QLR 50 HETNAM QLR 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1- HETNAM 2 QLR yl]pyrimidine-2,4-diamine FORMUL QLR C19 H24 N4 O3 RESIDUE QLW 49 CONECT CAA 4 NAW HAA1 HAA2 HAA3 CONECT NAW 3 CAA CAB CAV CONECT CAB 4 NAW HAB1 HAB2 HAB3 CONECT CAV 3 NAW CAM CAL CONECT CAM 3 CAV CAO HAM CONECT CAO 3 CAM NAX HAO CONECT CAL 3 CAV CAN HAL CONECT CAN 3 CAL NAX HAN CONECT NAX 3 CAO CAN CAR CONECT CAR 4 NAX CAU HAR1 HAR2 CONECT CAU 3 CAR CAK CAJ CONECT CAK 3 CAU CAI HAK CONECT CAI 3 CAK CAT HAI CONECT CAJ 3 CAU CAH HAJ CONECT CAH 3 CAJ CAT HAH CONECT CAT 3 CAI CAH CAQ CONECT CAQ 4 CAT CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAS HAP1 HAP2 CONECT CAS 3 CAP CAF CAG CONECT CAF 3 CAS CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAS CAE HAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE END HET QLW 49 HETNAM QLW N,N-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin HETNAM 2 QLW -1-ium-4-amine FORMUL QLW C22 H25 N2 1+ RESIDUE QLZ 46 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAD CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAM CONECT C5 3 C4 C6 CAG CONECT C6 3 N1 C5 NAE CONECT CAA 4 CAK HAA HAAA HAAB CONECT CAB 4 OAP HAB HABA HABB CONECT CAC 4 OAQ HAC HACA HACB CONECT NAD 3 C2 HNAD HNAA CONECT NAE 3 C6 HNAE HNAB CONECT CAF 2 CAG CAL CONECT CAG 2 C5 CAF CONECT CAH 3 CAI CAT HAH CONECT CAI 3 CAH CAW HAI CONECT CAJ 3 CAT CAU HAJ CONECT CAK 4 CAA CAM HAK HAKA CONECT CAL 4 CAF CAU HAL HALA CONECT CAM 4 C4 CAK HAM HAMA CONECT OAP 2 CAB CAT CONECT OAQ 2 CAC CAW CONECT CAT 3 CAH CAJ OAP CONECT CAU 3 CAJ CAL CAW CONECT CAW 3 CAI OAQ CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HNAE 1 NAE CONECT HNAB 1 NAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM END HET QLZ 46 HETNAM QLZ 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrim HETNAM 2 QLZ idine-2,4-diamine FORMUL QLZ C18 H22 N4 O2 RESIDUE QMI 33 CONECT CLJ 1 CAE CONECT CAE 3 CLJ CAD CAF CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD BRU CAB CONECT BRU 1 CAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CLI CAF CONECT CLI 1 CAA CONECT CAF 3 CAE CAA SAG CONECT SAG 4 CAF OAH OAT NAK CONECT OAH 1 SAG CONECT OAT 1 SAG CONECT NAK 3 SAG CAL HAK CONECT CAL 3 NAK CAP CAM CONECT CAP 3 CAL CAR NAO CONECT CAR 4 CAP HAR1 HAR2 HAR3 CONECT NAO 3 CAP CAQ NAN CONECT CAQ 4 NAO HAQ1 HAQ2 HAQ3 CONECT NAN 2 NAO CAM CONECT CAM 3 CAL NAN CAS CONECT CAS 4 CAM HAS1 HAS2 HAS3 CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAK 1 NAK CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS END HET QMI 33 HETNAM QMI 4-BROMO-2,6-DICHLORO-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL HETNAM 2 QMI )BENZENESULFONAMIDE FORMUL QMI C12 H12 Br1 Cl2 N3 O2 S1 RESIDUE QMM 26 CONECT C 3 OXT CA O CONECT CD 3 CG OE1 NE2 CONECT CG 4 CD CB HG1 HG2 CONECT N 3 CA H H2 CONECT OXT 2 C HXT CONECT OE1 1 CD CONECT NE2 3 CD CH1 CH2 CONECT CH1 4 NE2 HH1 HH1A HH1B CONECT CH2 4 NE2 HH2 HH2A HH2B CONECT CA 4 C N CB HA CONECT CB 4 CG CA HB2 HB3 CONECT O 1 C CONECT HG1 1 CG CONECT HG2 1 CG CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT CONECT HH1 1 CH1 CONECT HH1A 1 CH1 CONECT HH1B 1 CH1 CONECT HH2 1 CH2 CONECT HH2A 1 CH2 CONECT HH2B 1 CH2 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB END HET QMM 26 HETNAM QMM N,N-dimethyl-L-glutamine FORMUL QMM C7 H14 N2 O3 RESIDUE QMN 59 CONECT C1 4 C4 C8 C20 H1 CONECT N2 3 C3 C9 HN2 CONECT C3 3 N2 C4 C7 CONECT C4 3 C1 C3 C5 CONECT C5 3 C4 N6 H5 CONECT N6 3 C5 C7 HN6 CONECT C7 3 C3 N6 C15 CONECT C8 3 C1 C9 C13 CONECT C9 3 N2 C8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C8 C12 O14 CONECT O14 1 C13 CONECT C15 3 C7 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 C18 H19 H19A H19B CONECT C20 3 C1 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O35 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C27 C29 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C31 H28 CONECT C29 3 C26 C30 H29 CONECT C30 3 C29 C31 N34 CONECT C31 3 C28 C30 N32 CONECT N32 2 C31 C33 CONECT C33 3 N32 N34 O35 CONECT N34 3 C30 C33 HN34 CONECT O35 2 C22 C33 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN34 1 N34 END HET QMN 59 HETNAM QMN ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo- HETNAM 2 QMN 4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carb HETNAM 3 QMN oxylate FORMUL QMN C27 H24 N4 O4 RESIDUE QMP 26 CONECT CAG 4 CAE CAJ H1 H2 CONECT CAE 4 CAG CAD H3 H4 CONECT CAD 4 CAE CAF H5 H6 CONECT CAF 4 CAD CAH H7 H8 CONECT CAH 4 CAF CAJ H9 H10 CONECT CAJ 4 CAG CAH OAI H11 CONECT OAI 2 CAJ PAK CONECT PAK 4 OAI CAA OAC OAB CONECT CAA 4 PAK H12 H13 H14 CONECT OAC 1 PAK CONECT OAB 2 PAK H15 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 CAE CONECT H4 1 CAE CONECT H5 1 CAD CONECT H6 1 CAD CONECT H7 1 CAF CONECT H8 1 CAF CONECT H9 1 CAH CONECT H10 1 CAH CONECT H11 1 CAJ CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 OAB END HET QMP 26 HETNAM QMP cyclohexyl methylphosphonate FORMUL QMP C7 H15 O3 P1 RESIDUE QMQ 71 CONECT CAA 4 NBI HAA1 HAA2 HAA3 CONECT NBI 3 CAA CAB CBE CONECT CAB 4 NBI HAB1 HAB2 HAB3 CONECT CBE 3 NBI CAM CAL CONECT CAM 3 CBE CAP HAM CONECT CAP 3 CAM NBK HAP CONECT CAL 3 CBE CAO HAL CONECT CAO 3 CAL NBK HAO CONECT NBK 3 CAP CAO CAW CONECT CAW 4 NBK CBD HAW1 HAW2 CONECT CBD 3 CAW CAK CAJ CONECT CAK 3 CBD CAG HAK CONECT CAG 3 CAK CBB HAG CONECT CAJ 3 CBD CAF HAJ CONECT CAF 3 CAJ CBB HAF CONECT CBB 3 CAG CAF CAU CONECT CAU 4 CBB CAS HAU1 HAU2 CONECT CAS 4 CAU CAR HAS1 HAS2 CONECT CAR 4 CAS CAT HAR1 HAR2 CONECT CAT 4 CAR CBA HAT1 HAT2 CONECT CBA 3 CAT CAE CAD CONECT CAE 3 CBA CAI HAE CONECT CAI 3 CAE CBC HAI CONECT CAD 3 CBA CAH HAD CONECT CAH 3 CAD CBC HAH CONECT CBC 3 CAI CAH CAV CONECT CAV 4 CBC N9 HAV1 HAV2 CONECT N9 3 CAV C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61N H62N CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61N 1 N6 CONECT H62N 1 N6 END HET QMQ 71 HETNAM QMQ 1-(4-(4-(4-((6-amino-9H-purin-9-yl)methyl)phenyl)butyl) HETNAM 2 QMQ benzyl)-4- (dimethylamino)pyridinium FORMUL QMQ C30 H34 N7 1+ RESIDUE QMR 29 CONECT C01 4 N02 C06 H011 H012 CONECT N02 3 C01 C03 H02 CONECT C03 4 N02 C04 H031 H032 CONECT C04 4 C03 C05 C16 H04 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C01 C05 C07 H06 CONECT C07 3 C06 C08 C16 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 N10 C14 CONECT N10 2 C09 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 2 C12 C14 CONECT C14 3 C09 N13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C04 C07 C15 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H02 1 N02 CONECT H06 1 C06 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H04 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 END HET QMR 29 HETNAM QMR VARENICLINE FORMUL QMR C13 H13 N3 RESIDUE QMS 25 CONECT O2 1 S1 CONECT S1 4 O2 O1 C7 N1 CONECT O1 1 S1 CONECT C7 4 S1 H71 H72 H73 CONECT N1 3 S1 C3 HN1 CONECT C3 3 N1 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 N2 C5 CONECT N2 2 C4 C8 CONECT C8 3 N2 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C5 3 C4 C10 C6 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H1 1 C1 END HET QMS 25 HETNAM QMS N-(QUINOLIN-8-YL)METHANESULFONAMIDE FORMUL QMS C10 H10 N2 O2 S1 RESIDUE QN1 84 CONECT N1 3 C8 HN11 HN12 CONECT C8 3 N1 C6 O2 CONECT C6 3 C8 C2 C5 CONECT C2 3 C6 C18 H2 CONECT C18 3 C2 C27 H18 CONECT C27 3 C18 C20 S9 CONECT C20 3 C27 C5 H20 CONECT C5 3 C6 C20 H5 CONECT S9 4 C27 O40 O11 N32 CONECT O40 1 S9 CONECT O11 1 S9 CONECT N32 3 S9 C33 C24 CONECT C33 4 N32 C34 H331 H332 CONECT C34 3 C33 C38 C35 CONECT C38 3 C34 C39 H38 CONECT C39 3 C38 C37 H39 CONECT C37 3 C39 C10 C36 CONECT C10 4 C37 F6 F5 F4 CONECT F6 1 C10 CONECT F5 1 C10 CONECT F4 1 C10 CONECT C36 3 C37 C35 H36 CONECT C35 3 C34 C36 H35 CONECT C24 4 N32 C25 C23 H24 CONECT C25 4 C24 N22 H251 H252 CONECT N22 3 C25 C21 HN22 CONECT C21 4 N22 C23 H211 H212 CONECT C23 4 C24 C21 N28 H23 CONECT N28 3 C23 C7 S8 CONECT C7 4 N28 C12 H71 H72 CONECT C12 3 C7 C14 C13 CONECT C14 3 C12 C30 H14 CONECT C30 3 C14 C31 H30 CONECT C31 3 C30 C11 C29 CONECT C11 4 C31 F3 F2 F1 CONECT F3 1 C11 CONECT F2 1 C11 CONECT F1 1 C11 CONECT C29 3 C31 C13 H29 CONECT C13 3 C12 C29 H13 CONECT S8 4 N28 C26 O41 O10 CONECT C26 3 S8 C17 C19 CONECT C17 3 C26 C1 H17 CONECT C1 3 C17 C4 H1 CONECT C4 3 C1 C9 C3 CONECT C9 3 C4 O1 N2 CONECT O1 1 C9 CONECT N2 3 C9 HN21 HN2A CONECT C3 3 C4 C19 H3 CONECT C19 3 C26 C3 H19 CONECT O41 1 S8 CONECT O10 1 S8 CONECT O2 1 C8 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H5 1 C5 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN22 1 N22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H14 1 C14 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H1 1 C1 CONECT HN21 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H19 1 C19 END HET QN1 84 HETNAM QN1 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromet HETNAM 2 QN1 hyl)benzyl]imino}sulfonyl)]dibenzamide FORMUL QN1 C34 H31 F6 N5 O6 S2 RESIDUE QN2 70 CONECT C1 3 C17 C4 H1 CONECT C17 3 C1 C26 H17 CONECT C26 3 C17 C19 S8 CONECT C19 3 C26 C3 H19 CONECT C3 3 C19 C4 H3 CONECT C4 3 C1 C3 H4 CONECT S8 4 C26 N28 O41 O10 CONECT N28 3 S8 C7 C23 CONECT C7 4 N28 C12 H71 H72 CONECT C12 3 C7 C14 C13 CONECT C14 3 C12 C30 H14 CONECT C30 3 C14 C31 H30 CONECT C31 3 C30 I2 C29 CONECT I2 1 C31 CONECT C29 3 C31 C13 H29 CONECT C13 3 C12 C29 H13 CONECT C23 4 N28 C24 C21 H23 CONECT C24 4 C23 N32 C25 H24 CONECT N32 3 C24 S9 C33 CONECT S9 4 N32 O11 C27 O40 CONECT O11 1 S9 CONECT C27 3 S9 C18 C20 CONECT C18 3 C27 C2 H18 CONECT C2 3 C18 C6 H2 CONECT C6 3 C2 C5 H6 CONECT C5 3 C6 C20 H5 CONECT C20 3 C27 C5 H20 CONECT O40 1 S9 CONECT C33 4 N32 C34 H331 H332 CONECT C34 3 C33 C38 C35 CONECT C38 3 C34 C39 H38 CONECT C39 3 C38 C37 H39 CONECT C37 3 C39 I1 C36 CONECT I1 1 C37 CONECT C36 3 C37 C35 H36 CONECT C35 3 C34 C36 H35 CONECT C25 4 C24 N22 H251 H252 CONECT N22 3 C25 C21 HN22 CONECT C21 4 C23 N22 H211 H212 CONECT O41 1 S8 CONECT O10 1 S8 CONECT H1 1 C1 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H14 1 C14 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H18 1 C18 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H20 1 C20 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN22 1 N22 CONECT H211 1 C21 CONECT H212 1 C21 END HET QN2 70 HETNAM QN2 N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)be HETNAM 2 QN2 nzenesulfonamide] FORMUL QN2 C30 H29 I2 N3 O4 S2 RESIDUE QN3 70 CONECT C2 3 C6 C18 H2 CONECT C6 3 C2 C5 H6 CONECT C5 3 C6 C20 H5 CONECT C20 3 C5 C27 CL3 CONECT C27 3 C20 S9 C18 CONECT S9 4 C27 N32 O11 O40 CONECT N32 3 S9 C24 C33 CONECT C24 4 N32 C23 C25 H24 CONECT C23 4 C24 N28 C21 H23 CONECT N28 3 C23 S8 C7 CONECT S8 4 N28 O10 O41 C26 CONECT O10 1 S8 CONECT O41 1 S8 CONECT C26 3 S8 C19 C17 CONECT C19 3 C26 C3 H19 CONECT C3 3 C19 C4 H3 CONECT C4 3 C3 C1 H4 CONECT C1 3 C4 C17 H1 CONECT C17 3 C26 C1 CL1 CONECT CL1 1 C17 CONECT C7 4 N28 C12 H71 H72 CONECT C12 3 C7 C13 C14 CONECT C13 3 C12 C29 H13 CONECT C29 3 C13 C31 H29 CONECT C31 3 C29 C30 H31 CONECT C30 3 C31 C14 H30 CONECT C14 3 C12 C30 H14 CONECT C21 4 C23 N22 H211 H212 CONECT N22 3 C21 C25 HN22 CONECT C25 4 C24 N22 H251 H252 CONECT C33 4 N32 C34 H331 H332 CONECT C34 3 C33 C35 C38 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C39 H37 CONECT C39 3 C37 C38 H39 CONECT C38 3 C34 C39 H38 CONECT O11 1 S9 CONECT O40 1 S9 CONECT C18 3 C2 C27 H18 CONECT CL3 1 C20 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H13 1 C13 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN22 1 N22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H18 1 C18 END HET QN3 70 HETNAM QN3 N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorob HETNAM 2 QN3 enzenesulfonamide) FORMUL QN3 C30 H29 Cl2 N3 O4 S2 RESIDUE QN7 53 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C3 C7 F9 CONECT F9 1 C8 CONECT C10 3 C7 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H15 CONECT C16 4 C14 C17 N24 C28 CONECT C17 3 C16 N18 N22 CONECT N18 2 C17 C19 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 F26 F27 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C17 C21 C23 CONECT C23 3 N22 N24 N25 CONECT N24 2 C16 C23 CONECT N25 3 C23 H251 H252 CONECT F26 1 C20 CONECT F27 1 C20 CONECT C28 3 C16 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 2 C30 C32 CONECT C32 3 N31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H32 1 C32 END HET QN7 53 HETNAM QN7 (8S)-3,3-DIFLUORO-8-(2'-FLUORO-3'-METHOXYBIPHENYL-3-YL) HETNAM 2 QN7 -8-PYRIDIN-4-YL-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMID HETNAM 3 QN7 IN-6-AMINE FORMUL QN7 C24 H20 F3 N5 O1 RESIDUE QNB 48 CONECT C1 4 C2 C8 C14 O15 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C1 O16 O17 CONECT O15 2 C1 HO15 CONECT O16 1 C14 CONECT O17 2 C14 C18 CONECT C18 4 O17 C19 C23 H18 CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 C21 C25 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C18 C22 C24 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N20 C24 H25 H25A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO15 1 O15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 END HET QNB 48 HETNAM QNB (3R)-1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)aceta HETNAM 2 QNB te FORMUL QNB C21 H23 N1 O3 RESIDUE QNC 20 CONECT C 3 O C2 O2 CONECT O 1 C CONECT N1 2 C2 C8A CONECT C2 3 C N1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT O2 2 C H2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H2 1 O2 END HET QNC 20 HETNAM QNC quinoline-2-carboxylic acid FORMUL QNC C10 H7 N1 O2 RESIDUE QND 20 CONECT N1 2 C2 C10 CONECT C2 3 N1 C3 C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 H4 CONECT C5 3 C6 C9 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 C4 C5 C10 CONECT C10 3 N1 C8 C9 CONECT C 3 C2 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2 END HET QND 20 HETNAM QND QUINALDIC ACID FORMUL QND C10 H7 N1 O2 RESIDUE QNI 40 CONECT C12 3 N3 N4 H12 CONECT N3 2 C12 C11 CONECT N4 3 C12 C13 H4 CONECT C13 3 N4 N5 C11 CONECT N5 2 C13 C CONECT C 3 N5 N H CONECT C11 3 N3 C13 C1 CONECT C1 3 C11 N N1 CONECT N 2 C C1 CONECT N1 3 C1 C10 C2 CONECT C10 4 N1 C5 H101 H102 CONECT C5 4 C10 C4 C9 C6 CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 N1 C3 H21C H22C CONECT C9 4 C5 C8 H91C H92C CONECT C8 4 C9 N2 H81C H82C CONECT N2 3 C8 C7 H2 CONECT C7 4 N2 C6 H71C H72C CONECT C6 4 C5 C7 H61C H62C CONECT H12 1 C12 CONECT H4 1 N4 CONECT H 1 C CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H2 1 N2 CONECT H71C 1 C7 CONECT H72C 1 C7 END HET QNI 40 HETNAM QNI 6-(2,9-DIAZASPIRO[5.5]UNDECAN-2-YL)-9H-PURINE FORMUL QNI C14 H20 N6 RESIDUE QNM 32 CONECT OAK 2 CAI HAK CONECT CAI 3 OAK OAJ C4 CONECT OAJ 1 CAI CONECT C4 4 CAI N3 H41C H42C CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 CA0 CONECT O2 1 C2 CONECT C6 3 O6 CA0 NAN CONECT O6 2 C6 HO6 CONECT CAL 4 NAN HAL1 HAL2 HAL3 CONECT CAN 3 CAO CAS NAN CONECT CAO 3 CAN CAP HAO CONECT CA0 3 C2 C6 CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAN CAR CAT CONECT CAT 3 CA0 CAS OAU CONECT NAN 3 C6 CAL CAN CONECT OAU 1 CAT CONECT HAK 1 OAK CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H3 1 N3 CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAL3 1 CAL CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HO6 1 O6 END HET QNM 32 HETNAM QNM 2-[(1-methyl-2-oxidanyl-4-oxidanylidene-quinolin-3-yl)c HETNAM 2 QNM arbonylamino]ethanoic acid FORMUL QNM C13 H12 N2 O5 RESIDUE QNO 46 CONECT C29 4 C28 H291 H292 H293 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C2 H211 H212 CONECT C2 3 C21 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O41 C5 CONECT O41 2 C4 H41 CONECT C5 3 C4 C51 C6 CONECT C51 3 C5 C52 H51 CONECT C52 3 C51 C62 H52 CONECT C62 3 C52 C61 H62 CONECT C61 3 C62 C6 H61 CONECT C6 3 C5 C61 N1 CONECT N1 3 C2 C6 OH CONECT OH 1 N1 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H3 1 C3 CONECT H41 1 O41 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H61 1 C61 END HET QNO 46 HETNAM QNO 2-NONYL-4-HYDROXYQUINOLINE N-OXIDE FORMUL QNO C18 H25 N1 O2 RESIDUE QNZ 45 CONECT N2 1 C23 CONECT C23 2 N2 C20 CONECT C20 3 C23 C19 C21 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT C17 3 C18 C22 C16 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 N N1 CONECT N 3 C14 C5 C7 CONECT C5 3 N C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C CONECT C 3 C1 O1 O CONECT O1 1 C CONECT O 2 C H CONECT N1 2 C14 C9 CONECT C9 3 N1 C10 C8 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 C7 CONECT C7 3 N C8 O2 CONECT O2 1 C7 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H 1 O CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET QNZ 45 HETNAM QNZ (E)-3-(2-(4-cyanostyryl)-4-oxoquinazolin-3(4H)-yl)benzo HETNAM 2 QNZ ic acid FORMUL QNZ C24 H15 N3 O3 RESIDUE QO9 81 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 C4 HN1 CONECT O1 1 C1 CONECT S1 4 O4 O7 O8 C12 CONECT C2 3 C1 C3 C5 CONECT N2 3 C3 C4 C6 CONECT O2 1 C4 CONECT C3 3 C2 N2 H3 CONECT O3 2 C6 C7 CONECT C4 3 N1 N2 O2 CONECT O4 2 S1 C8 CONECT C5 4 C2 H5 H5A H5B CONECT O5 2 C9 SI1 CONECT C6 4 N2 O3 C9 H6 CONECT O6 2 C10 SI2 CONECT C7 4 O3 C8 C10 H7 CONECT O7 1 S1 CONECT C8 4 O4 C7 C9 C11 CONECT O8 1 S1 CONECT C9 4 O5 C6 C8 H9 CONECT C10 4 O6 C7 H10 H10A CONECT C11 3 C8 C12 N3 CONECT C12 3 S1 C11 H12 CONECT C13 4 C16 C17 C18 SI1 CONECT C14 4 SI1 H14 H14A H14B CONECT C15 4 SI1 H15 H15A H15B CONECT C16 4 C13 H16 H16A H16B CONECT C17 4 C13 H17 H17A H17B CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C22 C23 C24 SI2 CONECT C20 4 SI2 H20 H20A H20B CONECT C21 4 SI2 H21 H21A H21B CONECT C22 4 C19 H22 H22A H22B CONECT C23 4 C19 H23 H23A H23B CONECT C24 4 C19 H24 H24A H24B CONECT SI1 4 O5 C13 C14 C15 CONECT SI2 4 O6 C19 C20 C21 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT N3 3 C11 HN3 H42 CONECT HN3 1 N3 CONECT H42 1 N3 CONECT H12 1 C12 END HET QO9 81 HETNAM QO9 1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl] HETNAM 2 QO9 oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dio HETNAM 3 QO9 xido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylp HETNAM 4 QO9 yrimidine-2,4(1H,3H)-dione FORMUL QO9 C24 H43 N3 O8 S1 Si2 RESIDUE QPA 29 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT P2 4 O11 O12 O13 O14 CONECT C8 4 C9 SG C10 O14 CONECT C9 4 C8 H9 H9A H9B CONECT O9 1 C10 CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB HBA CONECT SG 2 C8 CB CONECT C10 3 C8 O9 O10 CONECT O10 2 C10 HO10 CONECT O11 2 P2 HO11 CONECT O12 2 P2 HO12 CONECT O13 1 P2 CONECT O14 2 P2 C8 CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HOXT 1 OXT CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HO10 1 O10 CONECT HO11 1 O11 CONECT HO12 1 O12 END HET QPA 29 HETNAM QPA S-[(1S)-1-carboxy-1-(phosphonooxy)ethyl]-L-cysteine FORMUL QPA C6 H12 N1 O8 P1 S1 RESIDUE QPC 58 CONECT C1 3 N1 C4 H1 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 C5 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 N3 CONECT C4 3 C1 C3 C19 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 H5 CONECT C10 3 C5 C9 H6 CONECT N3 3 C3 C11 H7 CONECT C11 3 N3 C12 C16 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C14 H9 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H10 CONECT C16 3 C11 C15 H11 CONECT C17 4 C14 C18 H12 H13 CONECT C18 3 C17 N4 O1 CONECT N4 3 C18 C20 H14 CONECT O1 1 C18 CONECT C19 3 C4 O2 N5 CONECT O2 1 C19 CONECT N5 3 C19 H15 H16 CONECT C20 4 N4 C21 H17 H18 CONECT C21 4 C20 C22 C23 C24 CONECT C22 4 C21 H19 H20 H21 CONECT C23 4 C21 H22 H23 H24 CONECT C24 4 C21 H25 H26 H27 CONECT H1 1 C1 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 N3 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 N4 CONECT H15 1 N5 CONECT H16 1 N5 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C24 END HET QPC 58 HETNAM QPC 4-[(4-{2-[(2,2-dimethylpropyl)amino]-2-oxoethyl}phenyl) HETNAM 2 QPC amino]-2-phenylpyrimidine-5-carboxamide FORMUL QPC C24 H27 N5 O2 RESIDUE QPH 25 CONECT C 3 O CA OXT CONECT N 3 CA H CN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT H 1 N CONECT HA 1 CA CONECT HZ 1 CZ CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT O1 1 CN CONECT CN 3 N O1 HNA CONECT HNA 1 CN CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET QPH 25 HETNAM QPH N-formyl-L-phenylalanine FORMUL QPH C10 H11 N1 O3 RESIDUE QPP 38 CONECT CAK 3 CAL CAP HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAK CAO C2 CONECT C2 3 CAP N1 N3 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 CAA C5 CONECT CAA 3 C4 CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC C5 HAD CONECT C5 3 C4 CAD C6 CONECT C6 3 N1 C5 NAQ CONECT NAQ 3 C6 CAR HAQ CONECT CAR 3 NAQ CAV NAS CONECT CAV 3 CAR CAU HAV CONECT CAU 3 CAV CAW NAT CONECT CAW 4 CAU HAW1 HAW2 HAW3 CONECT NAT 3 CAU NAS HAT CONECT NAS 2 CAR NAT CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAQ 1 NAQ CONECT HAV 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAT 1 NAT END HET QPP 38 HETSYN QPP 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE HETNAM QPP N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE FORMUL QPP C18 H15 N5 RESIDUE QPS 87 CONECT C1A 4 C2A C7A N4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 3 C4A C6A C7A CONECT C6A 4 C5A O6A H6A H6AA CONECT C7A 3 C1A C5A H7A CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A HO4A CONECT O6A 2 C6A HO6A CONECT C1B 4 C2B O5B O4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B N4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B H6BA H6BB CONECT N4B 3 C1A C4B HN4B CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O5C O4D H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C H6CA CONECT O2C 2 C2C HO2C CONECT O3C 2 C3C HO3C CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HO6C CONECT C1D 4 C2D O1D O5D H1D CONECT C2D 4 C1D C3D O2D H2D CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D C5D O4D H4D CONECT C5D 4 C4D C6D O5D H5D CONECT C6D 4 C5D O6D H6D H6DA CONECT O1D 2 C1D HO1D CONECT O2D 2 C2D HO2D CONECT O3D 2 C3D HO3D CONECT O4D 2 C1C C4D CONECT O5D 2 C1D C5D CONECT O6D 2 C6D HO6D CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT H7A 1 C7A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT H6BB 1 C6B CONECT HN4B 1 N4B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT HO2C 1 O2C CONECT HO3C 1 O3C CONECT HO6C 1 O6C CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT HO1D 1 O1D CONECT HO2D 1 O2D CONECT HO3D 1 O3D CONECT HO6D 1 O6D END HET QPS 87 HETSYN QPS 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydro HETSYN 2 QPS xymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranos HETSYN 3 QPS yl-(1->4)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyr HETSYN 4 QPS anose HETNAM QPS BETA-ACARBOSE FORMUL QPS C25 H43 N1 O18 RESIDUE QPT 25 CONECT N2 4 PT1 H1 H2 H11 CONECT PT1 4 N2 N1 O2 O1 CONECT N1 4 PT1 H3 H4 H12 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 N1 CONECT O2 2 PT1 C2 CONECT O1 2 PT1 C1 CONECT C1 3 O1 C3 O4 CONECT C2 3 O2 C3 O3 CONECT C3 4 C1 C2 C5 C7 CONECT O4 1 C1 CONECT O3 1 C2 CONECT C5 4 C3 C6 H5 H6 CONECT C6 4 C5 C7 H7 H8 CONECT C7 4 C3 C6 H9 H10 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 N2 CONECT H12 1 N1 END HET QPT 25 HETNAM QPT carboplatin FORMUL QPT C6 H12 N2 O4 Pt1 2+ RESIDUE QPU 67 CONECT C1A 4 C2A C7A N4B H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A C7A H5A CONECT C6A 4 C5A H6A H6AA H6AB CONECT C7A 4 C1A C5A O6A H7A CONECT O2A 2 C2A HO2A CONECT O3A 2 C3A HO3A CONECT O4A 2 C4A HO4A CONECT O6A 2 C7A HO6A CONECT C1B 4 C2B O5B O4C H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B N4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B H6BA H6BB CONECT N4B 3 C1A C4B HN4B CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O5C H1C H1CA CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C O6C H6C H6CA CONECT O2C 2 C2C HO2C CONECT O3C 2 C3C HO3C CONECT O4C 2 C1B C4C CONECT O5C 2 C1C C5C CONECT O6C 2 C6C HO6C CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT H7A 1 C7A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HO6A 1 O6A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT H6BB 1 C6B CONECT HN4B 1 N4B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT HO2C 1 O2C CONECT HO3C 1 O3C CONECT HO6C 1 O6C END HET QPU 67 HETNAM QPU 1,5-anhydro-4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S,6R)-2, HETNAM 2 QPU 3,4,6-tetrahydroxy-5-methylcyclohexyl]amino}-alpha-D-gl HETNAM 3 QPU ucopyranosyl)-D-glucitol FORMUL QPU C19 H35 N1 O12 RESIDUE QQ1 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C5 H6 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C24 3 N23 N25 H24 CONECT C10 3 N11 N9 H10 CONECT C4 3 C3 C5 C7 CONECT C21 3 C22 C26 N20 CONECT C7 3 C4 C8 N11 CONECT C8 3 C7 C19 N9 CONECT C22 3 C21 N23 N28 CONECT C26 3 C21 N25 S27 CONECT C19 3 C8 N20 S27 CONECT C16 4 C15 C17 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C17 4 C16 C18 H171 H172 CONECT C14 4 C15 C13 H141 H142 CONECT C18 4 C17 C13 H181 H182 CONECT C13 4 C14 C18 C12 H13 CONECT C12 4 C13 N9 H121 H122 CONECT N23 2 C24 C22 CONECT N25 2 C24 C26 CONECT N11 2 C10 C7 CONECT N20 2 C21 C19 CONECT N9 3 C10 C8 C12 CONECT N28 3 C22 H281 H282 CONECT S27 2 C26 C19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H24 1 C24 CONECT H10 1 C10 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 END HET QQ1 50 HETNAM QQ1 2-[3-(CYCLOHEXYLMETHYL)-5-PHENYL-IMIDAZOL-4-YL]-[1,3]TH HETNAM 2 QQ1 IAZOLO[4,5-E]PYRIMIDIN-7-AMINE FORMUL QQ1 C21 H22 N6 S1 RESIDUE QQ2 60 CONECT C22 3 C21 C23 H22 CONECT C1 3 N2 N6 H1 CONECT C5 3 C4 N6 N19 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 N7 CONECT C11 3 C10 C12 H11 CONECT C10 3 C11 C9 C33 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C13 N7 CONECT C12 3 C11 C13 H12 CONECT C17 2 C16 N18 CONECT C16 4 C17 N7 H161 H162 CONECT C13 3 C8 C12 CL1 CONECT C20 3 N19 C21 C25 CONECT N2 2 C1 C3 CONECT N6 2 C1 C5 CONECT N7 3 C3 C8 C16 CONECT N18 1 C17 CONECT N19 3 C5 C20 H19 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C24 O26 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT O26 2 C23 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 4 C27 C29 O33 H28 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C29 C31 C32 CONECT C31 4 N30 H311 H312 H313 CONECT C32 4 N30 H321 H322 H323 CONECT O33 2 C28 H33 CONECT CL1 1 C13 CONECT C33 4 C10 H331 H332 H333 CONECT H22 1 C22 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 N19 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 O33 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET QQ2 60 HETNAM QQ2 [(2-CHLORO-5-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMIN HETNAM 2 QQ2 O)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMIN HETNAM 3 QQ2 O]ACETONITRILE FORMUL QQ2 C24 H27 Cl1 N6 O2 RESIDUE QQ3 42 CONECT C8 4 C7 H81C H82C H83C CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C12 N1 H5 CONECT C12 4 C5 C18 H121 H122 CONECT C18 3 C12 O4 O3 CONECT O4 2 C18 H4 CONECT O3 1 C18 CONECT N1 3 C5 C4 C2 CONECT C4 3 N1 O1 C3 CONECT O1 1 C4 CONECT C3 3 C4 C10 C1 CONECT C10 3 C3 C14 N2 CONECT C14 4 C10 H141 H142 H143 CONECT N2 2 C10 C11 CONECT C11 3 N2 C15 C9 CONECT C15 3 C11 C17 H15 CONECT C17 3 C15 C16 H17 CONECT C16 3 C17 C13 H16 CONECT C13 3 C16 C9 H13 CONECT C9 3 C11 C13 C1 CONECT C1 3 C3 C9 C2 CONECT C2 3 N1 C1 O2 CONECT O2 1 C2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H4 1 O4 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H13 1 C13 END HET QQ3 42 HETNAM QQ3 (3R)-3-(4-METHYL-1,3-DIOXO-1,3-DIHYDRO-2H-PYRROLO[3,4-C HETNAM 2 QQ3 ]QUINOLIN-2-YL)HEXANOIC ACID FORMUL QQ3 C18 H18 N2 O4 RESIDUE QQ7 126 CONECT N01 3 C01 C04 C05 CONECT C01 4 N01 C02 N02 H1 CONECT C02 4 C01 N03 N04 H2 CONECT N02 3 C01 C07 C08 CONECT N03 3 C02 C03 C05 CONECT N04 3 C02 C06 C08 CONECT C03 4 N03 N05 H3 H4 CONECT C04 4 N01 N11 H5 H6 CONECT C05 3 N01 N03 O01 CONECT C06 4 N04 N06 H7 H8 CONECT C07 4 N02 N12 H9 H10 CONECT C08 3 N02 N04 O02 CONECT O01 1 C05 CONECT O02 1 C08 CONECT N05 3 C03 C09 C10 CONECT N06 3 C06 C09 C11 CONECT C09 4 N05 N06 C12 H11 CONECT C10 3 N05 O04 N08 CONECT C11 3 N06 O03 N07 CONECT O03 1 C11 CONECT N07 3 C11 C12 C13 CONECT O04 1 C10 CONECT N08 3 C10 C12 C14 CONECT C12 4 C09 N07 N08 H12 CONECT C13 4 N07 N10 H13 H14 CONECT C14 4 N08 N09 H15 H16 CONECT N09 3 C14 C15 C17 CONECT N10 3 C13 C15 C16 CONECT N11 3 C04 C19 C20 CONECT N12 3 C07 C19 C21 CONECT C15 4 N09 N10 C18 H17 CONECT C16 3 N10 O05 N13 CONECT C17 3 N09 O06 N14 CONECT O05 1 C16 CONECT N13 3 C16 C18 C CONECT O06 1 C17 CONECT N14 3 C17 C18 C41 CONECT C18 4 C15 N13 N14 H18 CONECT C19 4 N11 N12 C22 H19 CONECT C20 3 N11 O08 N16 CONECT C21 3 N12 O07 N15 CONECT O07 1 C21 CONECT N15 3 C21 C22 C39 CONECT O08 1 C20 CONECT N16 3 C20 C22 C40 CONECT C22 4 C19 N15 N16 H20 CONECT N17 3 C23 C24 C39 CONECT N18 3 C24 C25 C40 CONECT C23 3 N17 O10 N20 CONECT C24 4 N17 N18 C27 H21 CONECT C25 3 N18 O09 N19 CONECT O09 1 C25 CONECT N19 3 C25 C26 C27 CONECT O10 1 C23 CONECT N20 3 C23 C27 C28 CONECT C26 4 N19 N21 H22 H23 CONECT C27 4 C24 N19 N20 H24 CONECT C28 4 N20 N22 H25 H26 CONECT N21 3 C26 C29 C30 CONECT N22 3 C28 C30 C31 CONECT C29 3 N21 O12 N24 CONECT C30 4 N21 N22 C34 H27 CONECT C31 3 N22 O11 N23 CONECT O11 1 C31 CONECT N23 3 C31 C32 C34 CONECT O12 1 C29 CONECT N24 3 C29 C33 C34 CONECT C32 4 N23 N26 H28 H29 CONECT C33 4 N24 N25 H30 H31 CONECT C34 4 C30 N23 N24 H32 CONECT N25 3 C33 C35 C36 CONECT N26 3 C32 C36 C37 CONECT C35 3 N25 O N CONECT C36 4 N25 N26 C38 H33 CONECT C37 3 N26 O13 N27 CONECT O13 1 C37 CONECT N27 3 C37 C38 C CONECT O 1 C35 CONECT N 3 C35 C38 C41 CONECT C38 4 C36 N27 N H34 CONECT C39 4 N15 N17 H35 H36 CONECT C40 4 N16 N18 H37 H38 CONECT C41 4 N14 N H39 H40 CONECT C 4 N13 N27 H41 H42 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C04 CONECT H7 1 C06 CONECT H8 1 C06 CONECT H9 1 C07 CONECT H10 1 C07 CONECT H11 1 C09 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C22 CONECT H21 1 C24 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C30 CONECT H28 1 C32 CONECT H29 1 C32 CONECT H30 1 C33 CONECT H31 1 C33 CONECT H32 1 C34 CONECT H33 1 C36 CONECT H34 1 C38 CONECT H35 1 C39 CONECT H36 1 C39 CONECT H37 1 C40 CONECT H38 1 C40 CONECT H39 1 C41 CONECT H40 1 C41 CONECT H41 1 C CONECT H42 1 C END HET QQ7 126 HETNAM QQ7 cucurbit[7]uril FORMUL QQ7 C42 H42 N28 O14 RESIDUE QQQ 28 CONECT O11 2 S10 HO11 CONECT S10 4 O11 O13 O12 C8 CONECT O13 1 S10 CONECT O12 1 S10 CONECT C8 3 S10 N7 N9 CONECT N7 2 C8 C3 CONECT C3 3 N7 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 N9 CONECT N9 3 C8 C2 C14 CONECT C14 4 N9 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT HO11 1 O11 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET QQQ 28 HETNAM QQQ 1-(1-methylethyl)-1H-benzimidazole-2-sulfonic acid FORMUL QQQ C10 H12 N2 O3 S1 RESIDUE QQV 53 CONECT O12 1 S1 CONECT S1 4 O12 O11 C13 C4 CONECT O11 1 S1 CONECT C13 3 S1 C24 C25 CONECT C24 3 C13 C27 H24 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 C26 H28 CONECT C26 3 C28 C25 H26 CONECT C25 3 C13 C26 H25 CONECT C4 4 S1 C7 C6 H4 CONECT C7 4 C4 C5 H71C H72C CONECT C6 4 C4 C2 H61C H62C CONECT C2 4 C6 C5 C3 H2 CONECT C5 4 C7 C2 C9 H5 CONECT C9 3 C5 N17 O16 CONECT N17 3 C9 C21 H17 CONECT C21 4 N17 C14 H211 H212 CONECT C14 3 C21 N10 HXT CONECT N10 2 C14 H10 CONECT O16 1 C9 CONECT C3 3 C2 O15 N8 CONECT O15 1 C3 CONECT N8 3 C3 C19 C20 CONECT C19 4 N8 C23 H191 H192 CONECT C23 4 C19 O18 H231 H232 CONECT O18 2 C23 C22 CONECT C22 4 O18 C20 H221 H222 CONECT C20 4 N8 C22 H201 H202 CONECT HXT 1 C14 CONECT H4 1 C4 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H17 1 N17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H10 1 N10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 END HET QQV 53 HETNAM QQV (1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbo HETNAM 2 QQV nyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide FORMUL QQV C19 H25 N3 O5 S1 RESIDUE QQX 34 CONECT OP3 2 P HP3 CONECT S1P 1 P CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' P CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61N H62N CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT P 4 OP3 S1P O3' O2' CONECT HP3 1 OP3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H8 1 C8 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H2 1 C2 END HET QQX 34 HETSYN QQX ADENOSINE-2',3'-CYCLOPHOSPHOROTHIOATE HETNAM QQX [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanyl-2-sul HETNAM 2 QQX fanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxap HETNAM 3 QQX hosphol-6-yl]methanol FORMUL QQX C10 H12 N5 O5 P1 S1 RESIDUE QQY 34 CONECT OP3 1 P CONECT S1P 2 P H1P CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' P CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61N H62N CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT C4 3 N9 C5 N3 CONECT N3 2 C2 C4 CONECT P 4 OP3 S1P O3' O2' CONECT H1P 1 S1P CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H8 1 C8 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H2 1 C2 END HET QQY 34 HETNAM QQY [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanylidene- HETNAM 2 QQY 2-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxap HETNAM 3 QQY hosphol-6-yl]methanol FORMUL QQY C10 H12 N5 O5 P1 S1 RESIDUE QRG 38 CONECT CAO 3 OAC CAB NAL CONECT OAC 1 CAO CONECT CAB 4 CAO HAB HABA HABB CONECT NAL 3 CAO CAT HNAL CONECT CAT 4 NAL CAR CAK HAT CONECT CAR 3 CAT OAF N CONECT OAF 1 CAR CONECT CAK 4 CAT CAP HAK HAKA CONECT CAP 3 CAK OAG OAD CONECT OAG 1 CAP CONECT OAD 2 CAP HOAD CONECT N 3 CAR CA HN CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT CB 4 CA CG HB HBA CONECT CG 4 CB SD HG HGA CONECT SD 2 CG CE CONECT CE 4 SD HE HEA HEB CONECT O 2 C HO CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAL 1 NAL CONECT HAT 1 CAT CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HOAD 1 OAD CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HO 1 O END HET QRG 38 HETNAM QRG N-acetyl-L-alpha-aspartyl-L-methionine FORMUL QRG C11 H18 N2 O6 S1 RESIDUE QRO 31 CONECT OAA 1 CAN CONECT CAN 3 OAA OAD CAR CONECT OAD 2 CAN H1 CONECT CAR 3 CAN NAL CAS CONECT NAL 3 CAR CAT H11 CONECT CAT 3 NAL OAB NAM CONECT OAB 1 CAT CONECT NAM 3 CAT CAU H2 CONECT CAU 3 NAM OAC CAS CONECT OAC 1 CAU CONECT CAS 3 CAR CAU CAK CONECT CAK 4 CAS CAJ H4 H5 CONECT CAJ 4 CAK CAO H6 H7 CONECT CAO 3 CAJ CAI CAG CONECT CAI 3 CAO CAQ H8 CONECT CAQ 3 CAI FAF CAP CONECT FAF 1 CAQ CONECT CAP 3 CAQ FAE CAH CONECT FAE 1 CAP CONECT CAH 3 CAP CAG H9 CONECT CAG 3 CAO CAH H10 CONECT H1 1 OAD CONECT H2 1 NAM CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAI CONECT H9 1 CAH CONECT H10 1 CAG CONECT H11 1 NAL END HET QRO 31 HETNAM QRO 5-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetra HETNAM 2 QRO hydropyrimidine-4-carboxylic acid FORMUL QRO C13 H10 F2 N2 O4 RESIDUE QRP 38 CONECT C 3 O CA NAU CONECT N 3 CA CAN HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT OAA 1 CAN CONECT CAH 4 CAI CAJ HAH HAHA CONECT CAI 4 CAH CAT HAI HAIA CONECT CAJ 4 CAH NAU HAJ HAJA CONECT CAN 3 N OAA CAT CONECT CAT 4 CAI CAN NAU HAT CONECT NAU 3 C CAJ CAT CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HNE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAT 1 CAT CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HNE1 1 NE1 END HET QRP 38 HETSYN QRP Brevianamide F, cyclo-L-Trp-L-Pro HETNAM QRP (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a] HETNAM 2 QRP pyrazine-1,4-dione FORMUL QRP C16 H17 N3 O2 RESIDUE QRW 55 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N8 N11 CONECT N8 2 C7 N9 CONECT N9 2 N8 C10 CONECT C10 3 N9 N11 C13 CONECT N11 3 C7 C10 C12 CONECT C12 4 N11 H12 H12A H12B CONECT C13 4 C10 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 3 C15 C19 H20 CONECT C21 3 C19 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT C31 4 C26 F32 F33 F34 CONECT F32 1 C31 CONECT F33 1 C31 CONECT F34 1 C31 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET QRW 55 HETNAM QRW 3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]me HETNAM 2 QRW thyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide FORMUL QRW C24 H21 F3 N6 O1 RESIDUE QRX 57 CONECT C1 3 C2 N6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 H5 CONECT N6 2 C1 C5 CONECT C7 3 C1 N8 N11 CONECT N8 2 C7 N9 CONECT N9 2 N8 C10 CONECT C10 3 N9 N11 C15 CONECT N11 3 C7 C10 C12 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C10 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C19 N24 O25 CONECT N24 3 C23 C26 HN24 CONECT O25 1 C23 CONECT C26 4 N24 C27 H26 H26A CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 F34 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 F33 CONECT F33 1 C32 CONECT F34 1 C28 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN24 1 N24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET QRX 57 HETNAM QRX N-(2,6-difluorobenzyl)-3-({[4-propyl-5-(pyrimidin-4-yl) HETNAM 2 QRX -4H-1,2,4-triazol-3-yl]methyl}amino)benzamide FORMUL QRX C24 H23 F2 N7 O1 RESIDUE QSC 20 CONECT CAE 4 CCL HAE HAEA HAEB CONECT CAT 3 CAY CAZ HAT CONECT CAY 3 CAT CBE HAY CONECT CAZ 3 CAT CBF HAZ CONECT CBE 3 CAY CCI HBE CONECT CBF 3 CAZ CCI HBF CONECT NBR 3 CCL HNBR H2 CONECT CCI 3 CBE CBF CCL CONECT CCL 4 CAE NBR CCI HCL CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAT 1 CAT CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HNBR 1 NBR CONECT HCL 1 CCL CONECT H2 1 NBR END HET QSC 20 HETNAM QSC (1R)-1-phenylethanamine FORMUL QSC C8 H11 N1 RESIDUE QSI 54 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HN21 HN22 CONECT C 3 CA O N10 CONECT O 1 C CONECT N10 3 C S HN0 CONECT S 4 N10 O1S O2S O5' CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN21 1 NE2 CONECT HN22 1 NE2 CONECT HN0 1 N10 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' END HET QSI 54 HETNAM QSI 5'-O-[N-(L-GLUTAMINYL)-SULFAMOYL]ADENOSINE FORMUL QSI C15 H22 N8 O8 S1 RESIDUE QSN 35 CONECT N1 3 O2 O3 C4 CONECT O2 1 N1 CONECT O3 1 N1 CONECT C4 3 N1 C5 C10 CONECT C5 3 C4 C6 N28 CONECT C6 3 C5 C8 H6 CONECT C8 3 C6 C9 C16 CONECT C9 3 C8 C10 N12 CONECT C10 3 C4 C9 H10 CONECT N12 3 C9 C14 HN12 CONECT C14 3 N12 N15 O27 CONECT N15 3 C14 C16 N18 CONECT C16 3 C8 N15 O17 CONECT O17 1 C16 CONECT N18 3 N15 S20 HN18 CONECT S20 4 N18 O21 O22 C23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 4 S20 H23 H23A H23B CONECT O27 1 C14 CONECT N28 3 C5 C29 C34 CONECT C29 3 N28 N31 H29 CONECT N31 2 C29 C32 CONECT C32 3 N31 C34 H32 CONECT C34 3 N28 C32 H34 CONECT H6 1 C6 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT HN18 1 N18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H34 1 C34 END HET QSN 35 HETNAM QSN N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroqu HETNAM 2 QSN inazolin-3(2H)-yl]methanesulfonamide FORMUL QSN C12 H10 N6 O6 S1 RESIDUE QSO 33 CONECT C2 3 C3 O1 H2 CONECT C4 3 C4A C3 O2 CONECT O4 2 C7 HO4 CONECT C4A 3 C4 C8A C5 CONECT C8A 3 C4A C8 O1 CONECT C7 3 O4 C6 C8 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4A C6 O3 CONECT C8 3 C8A C7 H8 CONECT C3 3 C2 C4 C1' CONECT O1 2 C2 C8A CONECT C1' 3 C3 C2' C6' CONECT O2 1 C4 CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' O5 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT O5 2 C4' CM CONECT O3 2 C5 HO3 CONECT CM 4 O5 HM1 HM2 HM3 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HO3 1 O3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET QSO 33 HETSYN QSO Biochanin A HETNAM QSO 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one FORMUL QSO C16 H12 O5 RESIDUE QTP 48 CONECT O2A 2 PA H1 CONECT PA 4 O2A O1A O3A O5' CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2 CONECT O3B 2 PB PG CONECT PG 4 O3B O3G O2G O1G CONECT O3G 1 PG CONECT O2G 2 PG H3 CONECT O1G 2 PG H4 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' C3' O4' H7 CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' C1' H10 H11 CONECT C1' 4 C2' O4' N9 H12 CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H13 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 H14 CONECT C1 3 C2 C6 H15 CONECT C6 3 C5 C1 C7 CONECT C7 4 C6 H16 H17 H18 CONECT H1 1 O2A CONECT H2 1 O2B CONECT H3 1 O2G CONECT H4 1 O1G CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C1' CONECT H13 1 C8 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C7 END HET QTP 48 HETNAM QTP 3-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)p HETNAM 2 QTP hosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl HETNAM 3 QTP }-7-methyl-3H-imidazo[4,5-b]pyridine FORMUL QTP C12 H18 N3 O12 P3 RESIDUE QTR 1 END HET QTR 1 HETNAM QTR OXYGEN OF QUINONE FORMUL QTR O1 RESIDUE QUA 30 CONECT O12 1 C11 CONECT C11 3 O12 C2 O1' CONECT C2 3 C11 N1 C3 CONECT N1 2 C2 C9 CONECT C3 3 C2 C4 HC3 CONECT C9 3 N1 C8 C10 CONECT C4 3 C3 C10 C13 CONECT C8 4 C9 O16 C7 HC8 CONECT C10 3 C9 C4 C5 CONECT O16 2 C8 H16 CONECT C7 4 C8 C6 HC71 HC72 CONECT C13 4 C4 O15 C14 H13 CONECT O15 2 C13 H15 CONECT C5 3 C10 C6 HC5 CONECT C14 4 C13 H141 H142 H143 CONECT C6 3 C7 C5 HC6 CONECT O1' 2 C11 H1' CONECT HC3 1 C3 CONECT HC8 1 C8 CONECT H16 1 O16 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT H13 1 C13 CONECT H15 1 O15 CONECT HC5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HC6 1 C6 CONECT H1' 1 O1' END HET QUA 30 HETNAM QUA 8-HYDROXY-4-(1-HYDROXYETHYL)QUINOLINE-2-CARBOXYLIC ACID FORMUL QUA C12 H13 N1 O4 RESIDUE QUB 28 CONECT C5 3 C6 C4 C1 CONECT C6 3 C5 C7 H1 CONECT C7 3 C6 C8 H2 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C4 H4 CONECT C4 3 C5 C9 N1 CONECT N1 2 C4 C3 CONECT C3 3 N1 C2 H5 CONECT C2 3 C3 C1 H6 CONECT C1 3 C5 C2 C10 CONECT C10 3 C1 N2 H7 CONECT N2 2 C10 O1 CONECT O1 2 N2 C11 CONECT C11 4 O1 C12 H10 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 H14 H15 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C3 CONECT H6 1 C2 CONECT H7 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 END HET QUB 28 HETNAM QUB (E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine FORMUL QUB C13 H12 N2 O1 RESIDUE QUD 72 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C7 C10 H4 CONECT C5 3 C2 C11 H5 CONECT C6 3 C3 C11 H6 CONECT C7 3 C4 C12 H7 CONECT C8 3 C9 C12 H8 CONECT C9 3 C8 C10 C15 CONECT C10 3 C4 C9 N31 CONECT C11 3 C5 C6 O35 CONECT C12 3 C7 C8 O35 CONECT C13 3 N30 N31 N32 CONECT C14 3 C26 N33 O34 CONECT C15 3 C9 N30 H15 CONECT C16 4 C18 C19 H161 H162 CONECT C17 4 C20 C21 H171 H172 CONECT C18 4 C16 C22 H181 H182 CONECT C19 4 C16 C23 H191 H192 CONECT C20 4 C17 C24 H201 H202 CONECT C21 4 C17 C25 H211 H212 CONECT C22 4 C18 C26 H221 H222 CONECT C23 4 C19 C26 H231 H232 CONECT C24 4 C20 C27 H241 H242 CONECT C25 4 C21 C27 H251 H252 CONECT C26 4 C14 C22 C23 H26 CONECT C27 4 C24 C25 C29 H27 CONECT C28 4 C29 N33 H281 H282 CONECT C29 4 C27 C28 N30 H29 CONECT N30 3 C13 C15 C29 CONECT N31 2 C10 C13 CONECT N32 3 C13 H321 H322 CONECT N33 3 C14 C28 H33 CONECT O34 1 C14 CONECT O35 2 C11 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H321 1 N32 CONECT H322 1 N32 CONECT H26 1 C26 CONECT H33 1 N33 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 END HET QUD 72 HETNAM QUD 2-AMINO-3-{(1R)-1-CYCLOHEXYL-2-[(CYCLOHEXYLCARBONYL)AMI HETNAM 2 QUD NO]ETHYL}-6-PHENOXYQUINAZOLIN-3-IUM FORMUL QUD C29 H37 N4 O2 1+ RESIDUE QUE 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O30 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 O12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O29 CONECT C9 3 C3 C10 O13 CONECT C10 3 C9 C11 O27 CONECT C11 3 C10 C14 O12 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O24 CONECT C18 3 C17 C19 O23 CONECT C19 3 C14 C18 H19 CONECT O12 2 C4 C11 CONECT O13 1 C9 CONECT O23 2 C18 HO3 CONECT O24 2 C17 HO4 CONECT O27 2 C10 HO7 CONECT O29 2 C6 HO9 CONECT O30 2 C2 HO0 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HO3 1 O23 CONECT HO4 1 O24 CONECT HO7 1 O27 CONECT HO9 1 O29 CONECT HO0 1 O30 END HET QUE 32 HETSYN QUE QUERCETIN HETNAM QUE 3,5,7,3',4'-PENTAHYDROXYFLAVONE FORMUL QUE C15 H10 O7 RESIDUE QUI 19 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C10 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 C5 C9 CONECT C 3 C2 O1 O2 CONECT O1 1 C CONECT O2 2 C HO2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO2 1 O2 END HET QUI 19 HETNAM QUI 2-CARBOXYQUINOXALINE FORMUL QUI C9 H6 N2 O2 RESIDUE QUL 49 CONECT N1 2 C1A C2A CONECT C2 3 C3 C2A H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C5A H5 CONECT C6 3 N6 C5A C6A CONECT N6 3 C6 C1' HN6 CONECT N7 3 C6A C8A HN7 CONECT C8 3 C9 C8A H8 CONECT C9 3 C8 C10 H9 CONECT C1' 4 N6 C2' H1' H1'A CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C11A H11 CONECT C1A 3 N1 C11A C6A CONECT C11A 3 C11 C1A C8A CONECT C2' 4 C1' N3' H2' H2'A CONECT C2A 3 N1 C2 C5A CONECT N3' 3 C2' C4' C4X CONECT C4' 4 N3' C5' H4' H4'A CONECT C4X 4 N3' C5X H4X H4XA CONECT C5' 4 C4' H5' H5'A H5'B CONECT C5A 3 C5 C6 C2A CONECT C5X 4 C4X H5X H5XA H5XB CONECT C6A 3 C6 N7 C1A CONECT C8A 3 N7 C8 C11A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H1'A 1 C1' CONECT H2'A 1 C2' CONECT H4'A 1 C4' CONECT H5'A 1 C5' CONECT H5'B 1 C5' CONECT H10 1 C10 CONECT H11 1 C11 CONECT H4X 1 C4X CONECT H5X 1 C5X CONECT H4XA 1 C4X CONECT H5XA 1 C5X CONECT H5XB 1 C5X END HET QUL 49 HETNAM QUL N,N-diethyl-N'-(10H-indolo[3,2-b]quinolin-11-yl)ethane- HETNAM 2 QUL 1,2-diamine FORMUL QUL C21 H24 N4 RESIDUE QUM 58 CONECT C2 3 C3 C1 O15 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C11 H4 CONECT C11 3 C4 C12 N10 CONECT C12 3 C11 C1 C9 CONECT C1 3 C2 C12 H1 CONECT N10 3 C11 C14 H10 CONECT C14 3 N10 C13 C5 CONECT C13 3 C14 C9 C8 CONECT C9 3 C12 C13 N18 CONECT C5 3 C14 C6 H5 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C13 C7 H8 CONECT N18 2 C9 C19 CONECT C19 4 N18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 C27 C25 CONECT C27 4 N24 C28 H271 H272 CONECT C25 4 N24 C26 H251 H252 CONECT C28 4 C27 CL3 H281 H282 CONECT C26 4 C25 CL2 H261 H262 CONECT CL1 1 C6 CONECT O15 2 C2 C17 CONECT C17 4 O15 H171 H172 H173 CONECT CL2 1 C26 CONECT CL3 1 C28 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H10 1 N10 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET QUM 58 HETSYN QUM N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N-(6 HETSYN 2 QUM -CHLORO-2-METHOXY-9-ACRIDINYL)AMINE HETNAM QUM QUINACRINE MUSTARD FORMUL QUM C23 H28 Cl3 N3 O1 RESIDUE QUN 58 CONECT C1 3 C2 C6 O CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H61 CONECT N1 2 C4 C7 CONECT C7 3 N1 C8 C10 CONECT C8 3 C7 C9 C13 CONECT C9 3 C5 C8 N2 CONECT C10 3 C7 C11 H101 CONECT C11 3 C10 C12 CL CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT CL 1 C11 CONECT O 2 C1 C14 CONECT C14 4 O H141 H142 H143 CONECT N2 3 C9 C15 HN21 CONECT C15 4 N2 C16 C17 H151 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N3 H191 H192 CONECT N3 3 C19 C20 C21 CONECT C20 4 N3 C22 H201 H202 CONECT C21 4 N3 C23 H211 H212 CONECT C22 4 C20 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H61 1 C6 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN21 1 N2 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET QUN 58 HETSYN QUN 6-CHLORO-9-[[4-(DIETHYLAMINO)-1-METHYLBUTYL]AMINO]-2-ME HETSYN 2 QUN THOXYACRIDINE HETNAM QUN QUINACRINE FORMUL QUN C23 H30 Cl1 N3 O1 RESIDUE QUO 59 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 C8 C10 CONECT C8 3 N9 C7 H8 CONECT C10 4 C7 N11 H101 H102 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 HO13 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 HO14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C12 C15 H161 H162 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET QUO 59 HETNAM QUO 2-AMINO-7-DEAZA-(2'',3''-DIHYDROXY-CYCLOPENTYLAMINO)-GU HETNAM 2 QUO ANOSINE-5'-MONOPHOSPHATE FORMUL QUO C17 H26 N5 O10 P1 RESIDUE QUS 20 CONECT C01 3 C02 O16 O17 CONECT C02 4 C01 C03 NP3 H02 CONECT C03 4 C02 N14 H031 H032 CONECT C04 3 N14 N15 O18 CONECT C05 3 N15 O19 O20 CONECT NP3 3 C02 HP31 HP32 CONECT N14 3 C03 C04 O20 CONECT N15 3 C04 C05 H15 CONECT O16 1 C01 CONECT O17 2 C01 H17 CONECT O18 1 C04 CONECT O19 1 C05 CONECT O20 2 C05 N14 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT HP31 1 NP3 CONECT HP32 1 NP3 CONECT H15 1 N15 CONECT H17 1 O17 END HET QUS 20 HETSYN QUS QUISQUALATE HETNAM QUS (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PRO HETNAM 2 QUS PIONIC ACID FORMUL QUS C5 H7 N3 O5 RESIDUE QUV 180 CONECT C1 4 C2 O1A H1 H1A CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAA HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C1A 4 O1A C2A O6A H1AA CONECT O1A 2 C1 C1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT C5M 4 C4A C6A O6A H5M CONECT C6A 4 C5M NAZ H6AA H6AB CONECT O6A 2 C1A C5M CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY HAZ HAZA HAZB CONECT NAZ 3 C6A CCI HNAZ CONECT CCI 3 NAZ NCJ OCK CONECT NCJ 3 CCI CCU HNCJ CONECT OCK 1 CCI CONECT CCL 3 CCM CCQ CCU CONECT CCM 3 CCL CCN HCM CONECT CCN 3 CCM CCO HCN CONECT CCO 3 CCN CCP HCO CONECT CCP 3 CCO CCQ HCP CONECT CCQ 3 CCL CCP CCR CONECT CCR 3 CCQ CCS HCR CONECT CCS 3 CCR CCT HCS CONECT CCT 3 CCS CCU HCT CONECT CCU 3 NCJ CCL CCT CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1AA 1 C1A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H5M 1 C5M CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HNAZ 1 NAZ CONECT HNCJ 1 NCJ CONECT HCM 1 CCM CONECT HCN 1 CCN CONECT HCO 1 CCO CONECT HCP 1 CCP CONECT HCR 1 CCR CONECT HCS 1 CCS CONECT HCT 1 CCT END HET QUV 180 HETNAM QUV N-[(2S,3S,4R)-1-({6-deoxy-6-[(naphthalen-1-ylcarbamoyl) HETNAM 2 QUV amino]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctad HETNAM 3 QUV ecan-2-yl]hexacosanamide FORMUL QUV C61 H107 N3 O9 RESIDUE QUX 161 CONECT C1A 4 C2A O6A CAG H1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT C5M 4 C4A C6A O6A H5M CONECT O5M 2 C6A HO5M CONECT C6A 4 C5M O5M H6A H6AA CONECT O6A 2 C1A C5M CONECT CAG 4 C1A CAL HAG HAGA CONECT CAL 4 CAG CAM HAL HALA CONECT CAM 4 CAL CAN NBF HAM CONECT CAN 4 CAM CAO OBD HAN CONECT CAO 4 CAN CAP OBE HAO CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB HBC HBCA HBCB CONECT OBD 2 CAN HOBD CONECT OBE 2 CAO HOBE CONECT NBF 3 CAM CBG HNBF CONECT CBG 3 NBF OBH CBI CONECT OBH 1 CBG CONECT CBI 4 CBG CBK HBI HBIA CONECT CBK 4 CBI CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 4 CBP CBR HBQ HBQA CONECT CBR 4 CBQ CBS HBR HBRA CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 4 CBS CBU HBT HBTA CONECT CBU 4 CBT CBV HBU HBUA CONECT CBV 4 CBU CBW HBV HBVA CONECT CBW 4 CBV CBX HBW HBWA CONECT CBX 4 CBW CBY HBX HBXA CONECT CBY 4 CBX CBZ HBY HBYA CONECT CBZ 4 CBY CCA HBZ HBZA CONECT CCA 4 CBZ CCB HCA HCAA CONECT CCB 4 CCA CCC HCB HCBA CONECT CCC 4 CCB CCD HCC HCCA CONECT CCD 4 CCC CCE HCD HCDA CONECT CCE 4 CCD CCF HCE HCEA CONECT CCF 4 CCE CCG HCF HCFA CONECT CCG 4 CCF CCH HCG HCGA CONECT CCH 4 CCG HCH HCHA HCHB CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H5M 1 C5M CONECT HO5M 1 O5M CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HOBD 1 OBD CONECT HOBE 1 OBE CONECT HNBF 1 NBF CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCB 1 CCB CONECT HCBA 1 CCB CONECT HCC 1 CCC CONECT HCCA 1 CCC CONECT HCD 1 CCD CONECT HCDA 1 CCD CONECT HCE 1 CCE CONECT HCEA 1 CCE CONECT HCF 1 CCF CONECT HCFA 1 CCF CONECT HCG 1 CCG CONECT HCGA 1 CCG CONECT HCH 1 CCH CONECT HCHA 1 CCH CONECT HCHB 1 CCH END HET QUX 161 HETNAM QUX N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-t HETNAM 2 QUX rihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hex HETNAM 3 QUX acosanamide FORMUL QUX C51 H101 N1 O8 RESIDUE QUY 172 CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 3 CAY OBA NBB CONECT OBA 1 CAZ CONECT NBB 3 CAZ CBC HNBB CONECT CBC 4 NBB CBD CBV HBC CONECT CBD 4 CBC OBE CBF HBD CONECT OBE 2 CBD HOBE CONECT CBF 4 CBD OBG CBH HBF CONECT OBG 2 CBF HOBG CONECT CBH 4 CBF CBI HBH HBHA CONECT CBI 4 CBH CBJ HBI HBIA CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 4 CBP CBR HBQ HBQA CONECT CBR 4 CBQ CBS HBR HBRA CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 4 CBS CBU HBT HBTA CONECT CBU 4 CBT HBU HBUA HBUB CONECT CBV 4 CBC OBW HBV HBVA CONECT OBW 2 CBV CBX CONECT CBX 4 OBW OBY CBZ HBX CONECT OBY 2 CBX CCF CONECT CBZ 4 CBX OCA CCB HBZ CONECT OCA 2 CBZ HOCA CONECT CCB 4 CBZ OCC CCD HCB CONECT OCC 2 CCB HOCC CONECT CCD 4 CCB OCE CCF HCD CONECT OCE 2 CCD HOCE CONECT CCF 4 OBY CCD CDA HCF CONECT CDA 3 CCF NDA ODA CONECT NDA 3 CDA CDB HNDA CONECT ODA 1 CDA CONECT CDB 4 NDA CDC HDB HDBA CONECT CDC 3 CDB CDD CDH CONECT CDD 3 CDC CDE HDD CONECT CDE 3 CDD CDF HDE CONECT CDF 3 CDE CDG HDF CONECT CDG 3 CDF CDH HDG CONECT CDH 3 CDC CDG HDH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HNBB 1 NBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HOBE 1 OBE CONECT HBF 1 CBF CONECT HOBG 1 OBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBUB 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBX 1 CBX CONECT HBZ 1 CBZ CONECT HOCA 1 OCA CONECT HCB 1 CCB CONECT HOCC 1 OCC CONECT HCD 1 CCD CONECT HOCE 1 OCE CONECT HCF 1 CCF CONECT HNDA 1 NDA CONECT HDB 1 CDB CONECT HDBA 1 CDB CONECT HDD 1 CDD CONECT HDE 1 CDE CONECT HDF 1 CDF CONECT HDG 1 CDG CONECT HDH 1 CDH END HET QUY 172 HETNAM QUY (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3, HETNAM 2 QUY 4-dihydroxy-octadecoxy]-3,4,5-trihydroxy-N-(phenylmethy HETNAM 3 QUY l)oxane-2-carboxamide FORMUL QUY C57 H104 N2 O9 RESIDUE QUZ 16 CONECT C01 3 C02 C10 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 N05 C09 CONECT N05 2 C04 C06 CONECT C06 3 N05 N07 H06 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 H08 CONECT C09 3 C04 C08 C10 CONECT C10 3 C01 C09 H10 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H10 1 C10 END HET QUZ 16 HETNAM QUZ quinazoline FORMUL QUZ C8 H6 N2 RESIDUE QV4 108 CONECT C1Q 4 C2Q O5Q O4P H1Q CONECT C2Q 4 C1Q C3Q O2Q H2Q CONECT C3Q 4 C2Q C4Q O3Q H3Q CONECT C4Q 4 C3Q C5Q O4Q H4Q CONECT C5Q 4 C4Q C6Q O5Q H5Q CONECT C6Q 4 C5Q O6Q H6Q1 H6Q2 CONECT O2Q 2 C2Q HO2Q CONECT O3Q 2 C3Q HO3Q CONECT O4Q 2 C4Q HO4Q CONECT O5Q 2 C1Q C5Q CONECT O6Q 2 C6Q HO6Q CONECT C1P 4 C2P O5P O4B H1P CONECT C2P 4 C1P C3P O2P H2P CONECT C3P 4 C2P C4P O3P H3P CONECT C4P 4 C3P C5P O4P H4P CONECT C5P 4 C4P C6P O5P H5P CONECT C6P 4 C5P O6P H6P1 H6P2 CONECT O2P 2 C2P HO2P CONECT O3P 2 C3P HO3P CONECT O4P 2 C1Q C4P CONECT O5P 2 C1P C5P CONECT O6P 2 C6P HO6P CONECT C1B 4 C2B O5B O4T H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C1P C4B CONECT O5B 2 C1B C5B CONECT O6B 2 C6B HO6B CONECT C1S 4 C2S O5S O1T H1S CONECT C2S 4 C1S C3S O2S H2S CONECT C3S 4 C2S C4S O3S H3S CONECT C4S 4 C3S C5S N4S H4S CONECT C5S 4 C4S C6S O5S H5S CONECT C6S 4 C5S H6S1 H6S2 H6S3 CONECT O2S 2 C2S HO2S CONECT O3S 2 C3S HO3S CONECT O5S 2 C1S C5S CONECT N4S 3 C4S C1T HN4S CONECT C1T 4 N4S C2T C6T H1T CONECT C2T 4 C1T C3T O2T H2T CONECT C3T 4 C2T C4T O3T H3T CONECT C4T 4 C3T C5T O4T H4T CONECT C5T 3 C4T C6T C7T CONECT C6T 3 C1T C5T H6T CONECT C7T 4 C5T O7T H7T1 H7T2 CONECT O2T 2 C2T HO2T CONECT O3T 2 C3T HO3T CONECT O4T 2 C1B C4T CONECT O7T 2 C7T HO7T CONECT O1T 2 C1S HO1T CONECT H1Q 1 C1Q CONECT H2Q 1 C2Q CONECT H3Q 1 C3Q CONECT H4Q 1 C4Q CONECT H5Q 1 C5Q CONECT H6Q1 1 C6Q CONECT H6Q2 1 C6Q CONECT HO2Q 1 O2Q CONECT HO3Q 1 O3Q CONECT HO4Q 1 O4Q CONECT HO6Q 1 O6Q CONECT H1P 1 C1P CONECT H2P 1 C2P CONECT H3P 1 C3P CONECT H4P 1 C4P CONECT H5P 1 C5P CONECT H6P1 1 C6P CONECT H6P2 1 C6P CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HO6P 1 O6P CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO6B 1 O6B CONECT H1S 1 C1S CONECT H2S 1 C2S CONECT H3S 1 C3S CONECT H4S 1 C4S CONECT H5S 1 C5S CONECT H6S1 1 C6S CONECT H6S2 1 C6S CONECT H6S3 1 C6S CONECT HO2S 1 O2S CONECT HO3S 1 O3S CONECT HN4S 1 N4S CONECT H1T 1 C1T CONECT H2T 1 C2T CONECT H3T 1 C3T CONECT H4T 1 C4T CONECT H6T 1 C6T CONECT H7T1 1 C7T CONECT H7T2 1 C7T CONECT HO2T 1 O2T CONECT HO3T 1 O3T CONECT HO7T 1 O7T CONECT HO1T 1 O1T END HET QV4 108 HETNAM QV4 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[alpha-D-glucopyranosy HETNAM 2 QV4 l-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyr HETNAM 3 QV4 anosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-e HETNAM 4 QV4 n-1-yl]amino}-alpha-D-glucopyranose FORMUL QV4 C31 H53 N1 O23 RESIDUE QV6 71 CONECT CAA 4 CAY HAA HAAA HAAB CONECT CAB 4 CAZ HAB HABA HABB CONECT CAC 4 CBA HAC HACA HACB CONECT CAD 4 CBB HAD HADA HADB CONECT CAE 4 CBC HAE HAEA HAEB CONECT OAF 1 CBJ CONECT OAG 1 CBK CONECT OAH 2 SBP HOAH CONECT OAI 1 SBP CONECT OAJ 2 SBQ HOAJ CONECT OAK 1 SBQ CONECT OAL 1 SBP CONECT OAM 1 SBQ CONECT CAN 3 CAO CAR HAN CONECT CAO 3 CAN CAS HAO CONECT CAP 3 CAQ CBE HAP CONECT CAQ 3 CAP CBF HAQ CONECT CAR 3 CAN CBL HAR CONECT CAS 3 CAO CBM HAS CONECT CAT 3 CAY CBA HAT CONECT CAU 3 CAZ CBB HAU CONECT CAV 3 CBD CBH HAV CONECT NAW 3 CBD CBE HNAW CONECT NAX 3 CBF CBG HNAX CONECT CAY 3 CAA CAT CBD CONECT CAZ 3 CAB CAU CBG CONECT CBA 3 CAC CAT CBH CONECT CBB 3 CAD CAU CBI CONECT CBC 3 CAE CBG CBI CONECT CBD 3 CAV NAW CAY CONECT CBE 3 CAP NAW CBN CONECT CBF 3 CAQ NAX CBO CONECT CBG 3 NAX CAZ CBC CONECT CBH 3 CAV CBA SBP CONECT CBI 3 CBB CBC SBQ CONECT CBJ 3 OAF CBL CBN CONECT CBK 3 OAG CBM CBO CONECT CBL 3 CAR CBJ CBM CONECT CBM 3 CAS CBK CBL CONECT CBN 3 CBE CBJ CBO CONECT CBO 3 CBF CBK CBN CONECT SBP 4 OAH OAI OAL CBH CONECT SBQ 4 OAJ OAK OAM CBI CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HOAH 1 OAH CONECT HOAJ 1 OAJ CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HNAW 1 NAW CONECT HNAX 1 NAX END HET QV6 71 HETNAM QV6 3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9, HETNAM 2 QV6 10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenes HETNAM 3 QV6 ulfonic acid FORMUL QV6 C31 H28 N2 O8 S2 RESIDUE QV7 59 CONECT OAA 2 SBN HOAA CONECT OAB 1 SBN CONECT OAC 2 SBO HOAC CONECT OAD 1 SBO CONECT OAE 1 SBP CONECT OAF 1 SBP CONECT OAG 2 SBQ HOAG CONECT OAH 1 SBQ CONECT OAI 2 CBE HOAI CONECT OAJ 1 SBN CONECT OAK 1 SBO CONECT OAL 2 SBP HOAL CONECT OAM 1 SBQ CONECT CAN 3 CAQ CBD HAN CONECT CAO 3 CAR CBC HAO CONECT CAP 3 CAS CBC HAP CONECT CAQ 3 CAN CBF HAQ CONECT CAR 3 CAO CBG HAR CONECT CAS 3 CAP CBG HAS CONECT CAT 3 CAU CBH HAT CONECT CAU 3 CAT CBM HAU CONECT CAV 3 CBD CBI HAV CONECT CAW 3 CBH CBL HAW CONECT CAX 3 CBJ CBL HAX CONECT NAY 2 NAZ CBC CONECT NAZ 2 NAY CBD CONECT NBA 2 NBB CBF CONECT NBB 2 NBA CBK CONECT CBC 3 CAO CAP NAY CONECT CBD 3 CAN CAV NAZ CONECT CBE 3 OAI CBJ CBK CONECT CBF 3 CAQ NBA CBI CONECT CBG 3 CAR CAS SBN CONECT CBH 3 CAT CAW SBO CONECT CBI 3 CAV CBF SBP CONECT CBJ 3 CAX CBE SBQ CONECT CBK 3 NBB CBE CBM CONECT CBL 3 CAW CAX CBM CONECT CBM 3 CAU CBK CBL CONECT SBN 4 OAA OAB OAJ CBG CONECT SBO 4 OAC OAD OAK CBH CONECT SBP 4 OAE OAF OAL CBI CONECT SBQ 4 OAG OAH OAM CBJ CONECT HOAA 1 OAA CONECT HOAC 1 OAC CONECT HOAG 1 OAG CONECT HOAI 1 OAI CONECT HOAL 1 OAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET QV7 59 HETSYN QV7 Ponceau S HETNAM QV7 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazeny HETNAM 2 QV7 l]phenyl}diazenyl]naphthalene-2,7-disulfonic acid FORMUL QV7 C22 H16 N4 O13 S4 RESIDUE QV8 40 CONECT OAA 1 CAU CONECT OAB 1 CAV CONECT OAC 1 SBA CONECT OAD 2 SBA HOAD CONECT OAE 1 SBA CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAK HAG CONECT CAH 3 CAF CAL HAH CONECT CAI 3 CAJ CAM HAI CONECT CAJ 3 CAI CAN HAJ CONECT CAK 3 CAG CAR HAK CONECT CAL 3 CAH CAR HAL CONECT CAM 3 CAI CAW HAM CONECT CAN 3 CAJ CAX HAN CONECT CAO 3 CAS CAT HAO CONECT CAP 3 CAS CAY HAP CONECT NAQ 3 CAR CAT HNAQ CONECT CAR 3 CAK CAL NAQ CONECT CAS 3 CAO CAP SBA CONECT CAT 3 CAO NAQ CAZ CONECT CAU 3 OAA CAW CAY CONECT CAV 3 OAB CAX CAZ CONECT CAW 3 CAM CAU CAX CONECT CAX 3 CAN CAV CAW CONECT CAY 3 CAP CAU CAZ CONECT CAZ 3 CAT CAV CAY CONECT SBA 4 OAC OAD OAE CAS CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HNAQ 1 NAQ END HET QV8 40 HETSYN QV8 Acid blue 25 HETNAM QV8 9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sul HETNAM 2 QV8 fonic acid FORMUL QV8 C20 H13 N1 O5 S1 RESIDUE QWE 82 CONECT C1 3 C2 C8A S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT N 3 C5 CM1 CM2 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT S 4 C1 O1S O2S N1 CONECT O1S 1 S CONECT O2S 1 S CONECT N1 3 S CA H CONECT CA 4 N1 C CB HA CONECT C 3 CA O N11 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT N11 3 C C21 C61 CONECT C21 4 N11 C31 C1' H21 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N11 C51 H61 H62 CONECT C1' 4 C21 C2' H1'1 H1'2 CONECT C2' 4 C1' C2'1 H2'1 H2'2 CONECT S1 2 C52 C22 CONECT O2 1 C2'1 CONECT C52 3 S1 C42 H5 CONECT C22 3 S1 C2'1 N3 CONECT C2'1 3 C2' O2 C22 CONECT C42 3 C52 N3 H43 CONECT N3 2 C22 C42 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H 1 N1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H21 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5 1 C52 CONECT H43 1 C42 END HET QWE 82 HETSYN QWE RWJ-50215 HETNAM QWE amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfo HETNAM 2 QWE nyl}amino)-5-oxo-5-{(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)p HETNAM 3 QWE ropyl]piperidin-1-yl}pentyl]amino}methaniminium FORMUL QWE C29 H40 N7 O4 S2 1+ RESIDUE QWI 50 CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 C15 H8 CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C70 H11 CONECT C15 4 C8 C70 H151 H152 CONECT C17 4 C18 N1 H171 H172 CONECT C18 4 C17 C70 H181 H182 CONECT C20 4 C21 N1 H201 H202 CONECT C21 4 C20 C70 H211 H212 CONECT C22 3 N23 C31 N1 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 N27 C31 CONECT C70 4 N11 C15 C18 C21 CONECT N27 3 C26 C29 H27 CONECT C29 3 N27 N30 H29 CONECT N30 2 C29 C31 CONECT C31 3 C22 C26 N30 CONECT N1 3 C17 C20 C22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H27 1 N27 CONECT H29 1 C29 END HET QWI 50 HETNAM QWI 6-(4-PHENYL-1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE FORMUL QWI C20 H24 N6 RESIDUE QWS 45 CONECT N1 3 N2 C5 C13 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 C10 CONECT C4 3 C3 C5 N6 CONECT C5 3 N1 C4 H1 CONECT N6 3 C4 C7 H2 CONECT C7 3 N6 N8 O9 CONECT N8 3 C7 H3 H4 CONECT O9 1 C7 CONECT C10 3 C3 N11 O12 CONECT N11 3 C10 H5 H6 CONECT O12 1 C10 CONECT C13 3 N1 C14 C17 CONECT C14 3 C13 C15 H7 CONECT C15 3 C14 C16 H8 CONECT C16 3 C15 C18 H9 CONECT C17 3 C13 C18 C22 CONECT C18 3 C16 C17 C19 CONECT C19 3 C18 C20 H10 CONECT C20 3 C19 C21 H11 CONECT C21 3 C20 C22 O23 CONECT C22 3 C17 C21 H12 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C26 H13 CONECT C25 4 C24 H14 H15 H16 CONECT C26 4 C24 H17 H18 H19 CONECT H1 1 C5 CONECT H2 1 N6 CONECT H3 1 N8 CONECT H4 1 N8 CONECT H5 1 N11 CONECT H6 1 N11 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C26 END HET QWS 45 HETNAM QWS 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl HETNAM 2 QWS ]-1H-pyrazole-3-carboxamide FORMUL QWS C18 H19 N5 O3 RESIDUE QX 19 CONECT N1 2 C2 C10 CONECT C2 3 N1 C3 C11 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C9 CONECT C5 3 C6 C9 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 N4 C5 C10 CONECT C10 3 N1 C8 C9 CONECT C11 3 C2 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H13 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 O13 END HET QX 19 HETNAM QX QUINOXALINE-2-CARBOXYLIC ACID FORMUL QX C9 H6 N2 O2 RESIDUE QY9 18 CONECT CAA 4 CAI HAA HAAA HAAB CONECT OAB 1 CAI CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAG HAE CONECT CAF 3 CAD CAJ HAF CONECT CAG 3 CAE CAJ HAG CONECT OAH 2 CAI CAJ CONECT CAI 3 CAA OAB OAH CONECT CAJ 3 CAF CAG OAH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG END HET QY9 18 HETNAM QY9 phenyl acetate FORMUL QY9 C8 H8 O2 RESIDUE QYT 25 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C7 3 C6 N9 O10 CONECT C11 3 S8 N9 O12 CONECT C13 3 C14 N18 C4 CONECT C14 3 C1 C13 N15 CONECT C16 3 N15 C17 H16 CONECT N18 2 C13 C17 CONECT C4 3 C3 C13 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C7 C5 S8 CONECT S8 2 C11 C6 CONECT N9 3 C7 C11 HN9 CONECT O10 1 C7 CONECT O12 1 C11 CONECT N15 2 C14 C16 CONECT C17 3 C16 N18 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H17 1 C17 END HET QYT 25 HETSYN QYT 5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE HETNAM QYT (5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4- HETNAM 2 QYT DIONE FORMUL QYT C12 H7 N3 O2 S1 RESIDUE QZN 46 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 4 CAA CAI H4 H5 CONECT CAI 4 CAH CAJ H6 H7 CONECT CAJ 4 CAI CAK H8 H9 CONECT CAK 4 CAJ CAL H10 H11 CONECT CAL 4 CAK CAM H12 H13 CONECT CAM 4 CAL CAN H14 H15 CONECT CAN 4 CAM CAO H16 H17 CONECT CAO 4 CAN CAR H18 H19 CONECT CAR 3 CAO NAP NAV CONECT NAP 2 CAR CAT CONECT CAT 3 NAP CAG CAU CONECT CAG 3 CAT CAQ H20 CONECT CAQ 3 CAG CL CAE CONECT CL 1 CAQ CONECT CAE 3 CAQ CAF H21 CONECT CAF 3 CAE CAU H22 CONECT CAU 3 CAT CAF CAS CONECT CAS 3 CAU OAC NAV CONECT OAC 1 CAS CONECT NAV 3 CAR CAS NAB CONECT NAB 3 NAV H23 H24 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAJ CONECT H9 1 CAJ CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 CAG CONECT H21 1 CAE CONECT H22 1 CAF CONECT H23 1 NAB CONECT H24 1 NAB END HET QZN 46 HETNAM QZN 3-amino-7-chloro-2-nonylquinazolin-4(3H)-one FORMUL QZN C17 H24 Cl1 N3 O1 RESIDUE R 53 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CA H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA 4 N6 CB CJ HA CONECT CB 4 CA OB HB1 HB2 CONECT OB 2 CB HB CONECT CJ 3 CA CO CO' CONECT CO 3 CJ CM HO CONECT CO' 3 CJ CM' HO' CONECT CM 3 CO CP HM CONECT CM' 3 CO' CP HM' CONECT CP 3 CM CM' HP CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 N6 CONECT H2 1 C2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB 1 OB CONECT HO 1 CO CONECT HO' 1 CO' CONECT HM 1 CM CONECT HM' 1 CM' CONECT HP 1 CP END HET R 53 HETNAM R 2'-DEOXY-N6-(R)STYRENE OXIDE ADENOSINE MONOPHOSPHATE FORMUL R C18 H22 N5 O7 P1 RESIDUE R00 48 CONECT N 3 C1 H1 H2 CONECT C1 4 N C2 C3 H CONECT C2 4 C1 O1 C10 H3 CONECT O1 2 C2 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H7 CONECT C6 3 C4 C8 H8 CONECT C7 3 C5 C9 H9 CONECT C8 3 C6 C9 H10 CONECT C9 3 C7 C8 H11 CONECT C10 4 C2 N2 H12 H13 CONECT N2 3 C10 C11 H14 CONECT C11 4 N2 C C13 H15 CONECT C 3 C11 O OXT CONECT O 1 C CONECT C13 4 C11 C14 H16 H17 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 H18 CONECT C16 3 C14 C18 H19 CONECT C17 3 C15 C19 H20 CONECT C18 3 C16 C19 H21 CONECT C19 3 C17 C18 H22 CONECT OXT 2 C HXT CONECT H1 1 N CONECT H 1 C1 CONECT H3 1 C2 CONECT H4 1 O1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 N2 CONECT H15 1 C11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C19 CONECT HXT 1 OXT CONECT H2 1 N END HET R00 48 HETNAM R00 N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylala HETNAM 2 R00 nine FORMUL R00 C19 H24 N2 O3 RESIDUE R01 49 CONECT C1G 3 C1 C2G C6G CONECT C1 3 C1G O2 C4A CONECT O2 1 C1 CONECT C4A 3 C1 C3A C5A CONECT C3A 3 C4A C2A H6 CONECT C2A 3 C3A C1A H5 CONECT C1A 3 C2A C6A C1B CONECT C2B 3 C3B C1B H15 CONECT C3B 3 C2B C4B H16 CONECT C4B 3 C3B C1C C5B CONECT C1C 4 C4B N1D H201 H202 CONECT C5B 3 C4B C6B H18 CONECT C6B 3 C5B C1B H19 CONECT N1D 3 C1C C1F C1E CONECT C1F 4 N1D H271 H272 H273 CONECT C1E 4 N1D C2E H251 H252 CONECT C2E 3 C1E C3E H26 CONECT C3E 3 C2E H291 H292 CONECT C6A 3 C1A C5A H3 CONECT C5A 3 C4A C6A H2 CONECT C2G 3 C1G C3G H13 CONECT C3G 3 C2G C4G H12 CONECT C4G 3 C3G BR27 C5G CONECT C1B 3 C1A C2B C6B CONECT BR27 1 C4G CONECT C5G 3 C4G C6G H10 CONECT C6G 3 C1G C5G H9 CONECT H6 1 C3A CONECT H5 1 C2A CONECT H15 1 C2B CONECT H16 1 C3B CONECT H201 1 C1C CONECT H202 1 C1C CONECT H18 1 C5B CONECT H19 1 C6B CONECT H271 1 C1F CONECT H272 1 C1F CONECT H273 1 C1F CONECT H251 1 C1E CONECT H252 1 C1E CONECT H26 1 C2E CONECT H291 1 C3E CONECT H292 1 C3E CONECT H3 1 C6A CONECT H2 1 C5A CONECT H13 1 C2G CONECT H12 1 C3G CONECT H10 1 C5G CONECT H9 1 C6G END HET R01 49 HETNAM R01 (4'-{[ALLYL(METHYL)AMINO]METHYL}-1,1'-BIPHENYL-4-YL)(4- HETNAM 2 R01 BROMOPHENYL)METHANONE FORMUL R01 C24 H22 Br1 N1 O1 RESIDUE R02 54 CONECT C1G 3 C1 C6G C2G CONECT C1 3 C1G O2 C1A CONECT O2 1 C1 CONECT C1A 3 C1 C2A C6A CONECT C2A 3 C1A C3A H6 CONECT C3A 3 C2A C4A H5 CONECT C4A 3 C3A O1B C5A CONECT O1B 2 C4A C2B CONECT C2B 4 O1B C3B H151 H152 CONECT C3B 4 C2B C5B C4B H16 CONECT C5B 4 C3B C4B H171 H172 CONECT C2F 4 C1F C3F H191 H192 CONECT C1F 4 C2F N1D C3F H20 CONECT N1D 3 C1F C1C C1E CONECT C1C 4 N1D C4B H271 H272 CONECT C1E 4 N1D C2E H251 H252 CONECT C2E 3 C1E C3E H26 CONECT C3E 3 C2E H291 H292 CONECT C5A 3 C4A C6A H3 CONECT C6A 3 C1A C5A H2 CONECT C6G 3 C1G C5G H13 CONECT C5G 3 C6G C4G H12 CONECT C4G 3 C5G BR25 C3G CONECT BR25 1 C4G CONECT C3G 3 C4G C2G H10 CONECT C4B 4 C3B C5B C1C H4B CONECT C3F 4 C2F C1F H3F1 H3F2 CONECT C2G 3 C1G C3G H9 CONECT H6 1 C2A CONECT H5 1 C3A CONECT H151 1 C2B CONECT H152 1 C2B CONECT H16 1 C3B CONECT H171 1 C5B CONECT H172 1 C5B CONECT H191 1 C2F CONECT H192 1 C2F CONECT H20 1 C1F CONECT H271 1 C1C CONECT H272 1 C1C CONECT H251 1 C1E CONECT H252 1 C1E CONECT H26 1 C2E CONECT H291 1 C3E CONECT H292 1 C3E CONECT H3 1 C5A CONECT H2 1 C6A CONECT H13 1 C6G CONECT H12 1 C5G CONECT H10 1 C3G CONECT H4B 1 C4B CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H9 1 C2G END HET R02 54 HETNAM R02 {4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPR HETNAM 2 R02 OPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE FORMUL R02 C24 H26 Br1 N1 O2 RESIDUE R03 59 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1F CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B O H6B1 H6B2 CONECT O 2 C6B C6C CONECT C6C 3 O C7C C5C CONECT C7C 3 C6C C7P H7C CONECT C7P 3 C7C N1C C3P CONECT N1C 3 C7P N2C C1E CONECT N2C 2 N1C C3C CONECT C3C 3 N2C C3P C1D CONECT C3P 3 C7P C3C C4C CONECT C4C 3 C3P C5C H4C CONECT C5C 3 C6C C4C H5C CONECT C1D 3 C3C C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D BR27 CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT BR27 1 C4D CONECT C1E 4 N1C H1E1 H1E2 H1E3 CONECT C1F 4 N1 H1F1 H1F2 H1F3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H7C 1 C7C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H1E1 1 C1E CONECT H1E2 1 C1E CONECT H1E3 1 C1E CONECT H1F1 1 C1F CONECT H1F2 1 C1F CONECT H1F3 1 C1F END HET R03 59 HETNAM R03 ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6-YL]O HETNAM 2 R03 XY}HEXYL)-N-METHYLAMINE FORMUL R03 C24 H30 Br1 N3 O1 RESIDUE R04 51 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1F CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 4 C3B O H4B1 H4B2 CONECT O 2 C4B C6C CONECT C6C 3 O C7C C5C CONECT C7C 3 C6C C7P H7C CONECT C7P 3 C7C N1C C3P CONECT N1C 3 C7P N2C C1E CONECT N2C 2 N1C C3C CONECT C3C 3 N2C C3P C1D CONECT C3P 3 C7P C3C C4C CONECT C4C 3 C3P C5C H4C CONECT C5C 3 C6C C4C F CONECT C1D 3 C3C C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D BR27 CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT F 1 C5C CONECT BR27 1 C4D CONECT C1E 4 N1C H1E1 H1E2 H1E3 CONECT C1F 4 N1 H1F1 H1F2 H1F3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H7C 1 C7C CONECT H4C 1 C4C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H1E1 1 C1E CONECT H1E2 1 C1E CONECT H1E3 1 C1E CONECT H1F1 1 C1F CONECT H1F2 1 C1F CONECT H1F3 1 C1F END HET R04 51 HETNAM R04 (2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-1H HETNAM 2 R04 -INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE FORMUL R04 C22 H23 Br1 F1 N3 O1 RESIDUE R10 26 CONECT O2 2 C5 HC CONECT C5 3 O2 O1 C4 CONECT O1 1 C5 CONECT O3 2 C4 HB CONECT C3 4 O4 C2 C4 H3 CONECT O4 2 C3 H4 CONECT C2 4 C3 O5 C1 H2 CONECT O5 2 C2 H5 CONECT C1 4 C2 O6 H1C1 H1C2 CONECT C4 4 C5 O3 C3 HA CONECT O6 2 C1 P1 CONECT P1 4 O6 O9 O7 O8 CONECT O9 1 P1 CONECT O7 2 P1 H7 CONECT O8 2 P1 H8 CONECT H7 1 O7 CONECT H8 1 O8 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 C2 CONECT H5 1 O5 CONECT H3 1 C3 CONECT H4 1 O4 CONECT HA 1 C4 CONECT HB 1 O3 CONECT HC 1 O2 END HET R10 26 HETNAM R10 5-O-phosphono-D-ribonic acid FORMUL R10 C5 H11 O9 P1 RESIDUE R11 57 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 N CONECT C6 3 C5 C7 HC6 CONECT C7 3 C2 C6 HC7 CONECT N 3 C5 C HN CONECT C 4 N C8 H1C H2C CONECT N3 2 C8 C7A CONECT C8 3 C N3 N9 CONECT N9 3 C8 C3A C14 CONECT C3A 3 N9 C7A C10 CONECT C7A 3 N3 C3A C13 CONECT C10 3 C3A C11 H10C CONECT C11 3 C10 C12 H11C CONECT C12 3 C11 C13 C9 CONECT C13 3 C7A C12 H13C CONECT C14 4 N9 H141 H142 H143 CONECT C9 4 C12 N4 HC91 HC92 CONECT N4 3 C9 C15 C18 CONECT C15 3 N4 N16 C23 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 C19 CONECT C18 3 N4 C17 C22 CONECT C19 3 C17 C20 H19C CONECT C20 3 C19 C21 H20C CONECT C21 3 C20 C22 H21C CONECT C22 3 C18 C21 H22C CONECT C23 4 C15 H231 H232 H233 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HN 1 N CONECT H1C 1 C CONECT H2C 1 C CONECT H10C 1 C10 CONECT H11C 1 C11 CONECT H13C 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H19C 1 C19 CONECT H20C 1 C20 CONECT H21C 1 C21 CONECT H22C 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET R11 57 HETNAM R11 4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-B HETNAM 2 R11 ENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE FORMUL R11 C25 H25 N7 RESIDUE R12 47 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 C16 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C20 CONECT C6 3 C1 C5 H2 CONECT C7 3 C4 C8 H3 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 O2 O3 CONECT C18 4 C13 H9 H10 H11 CONECT C19 4 C9 H12 H13 H14 CONECT C20 4 C5 H15 H16 H17 CONECT C23 4 C3 H18 H19 H20 CONECT O1 2 C1 H21 CONECT O2 1 C15 CONECT O3 2 C15 H22 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 O1 CONECT H22 1 O3 CONECT C16 4 C2 H1 H23 H24 CONECT H1 1 C16 CONECT H23 1 C16 CONECT H24 1 C16 END HET R12 47 HETNAM R12 (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-d HETNAM 2 R12 imethylnona-2,4,6,8-tetraenoic acid FORMUL R12 C20 H24 O3 RESIDUE R13 55 CONECT C1 4 C2 C10 C20 C21 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C18 C19 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C5 C9 CONECT C11 3 C8 C12 C22 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 O1 O2 CONECT C18 4 C4 H181 H182 H183 CONECT C19 4 C4 H191 H192 H193 CONECT C20 4 C1 H201 H202 H203 CONECT C21 4 C1 H211 H212 H213 CONECT C22 4 C11 H221 H222 H223 CONECT C23 4 C15 H231 H232 H233 CONECT O1 1 C17 CONECT O2 2 C17 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO2 1 O2 END HET R13 55 HETNAM R13 3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH HETNAM 2 R13 THALEN-2-YL) -OCTA-2,4,6-TRIENOIC ACID FORMUL R13 C23 H30 O2 RESIDUE R14 103 CONECT CAA 4 CAX HAA HAAA HAAB CONECT CAB 4 CAY HAB HABA HABB CONECT CAC 4 CAZ HAC HACA HACB CONECT CAD 4 CBA HAD HADA HADB CONECT OAE 1 CBM CONECT OAF 1 CBN CONECT CAG 3 CAI CAK HAG CONECT CAH 3 CAJ CAL HAH CONECT CAI 3 CAG CBO HAI CONECT CAJ 3 CAH CBP HAJ CONECT CAK 3 CAG CBQ HAK CONECT CAL 3 CAH CBR HAL CONECT CAM 3 CAO CBS HAM CONECT CAN 3 CAP CBT HAN CONECT CAO 3 CAM CBW HAO CONECT CAP 3 CAN CBX HAP CONECT CAQ 3 CBO CBQ HAQ CONECT CAR 3 CBP CBR HAR CONECT CAS 3 CBS CBY HAS CONECT CAT 3 CBT CBZ HAT CONECT CAU 3 CBW CBX HAU CONECT CAV 3 CBU NCC HAV CONECT CAW 3 CBV NCD HAW CONECT CAX 4 CAA NCA HAX HAXA CONECT CAY 4 CAB NCA HAY HAYA CONECT CAZ 4 CAC NCB HAZ HAZA CONECT CBA 4 CAD NCB HBA HBAA CONECT CBB 4 CBD CBM HBB HBBA CONECT CBC 4 CBE CBN HBC HBCA CONECT CBD 4 CBB NCA HBD HBDA CONECT CBE 4 CBC NCB HBE HBEA CONECT NBF 2 NBH CBU CONECT NBG 2 NBI CBV CONECT NBH 2 NBF NCC CONECT NBI 2 NBG NCD CONECT NBJ 2 CBY CBZ CONECT NBK 3 CBM CBO HNBK CONECT NBL 3 CBN CBP HNBL CONECT CBM 3 OAE CBB NBK CONECT CBN 3 OAF CBC NBL CONECT CBO 3 CAI CAQ NBK CONECT CBP 3 CAJ CAR NBL CONECT CBQ 3 CAK CAQ CBU CONECT CBR 3 CAL CAR CBV CONECT CBS 3 CAM CAS NCC CONECT CBT 3 CAN CAT NCD CONECT CBU 3 CAV NBF CBQ CONECT CBV 3 CAW NBG CBR CONECT CBW 3 CAO CAU CBY CONECT CBX 3 CAP CAU CBZ CONECT CBY 3 CAS NBJ CBW CONECT CBZ 3 CAT NBJ CBX CONECT NCA 3 CAX CAY CBD CONECT NCB 3 CAZ CBA CBE CONECT NCC 3 CAV NBH CBS CONECT NCD 3 CAW NBI CBT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HNBK 1 NBK CONECT HNBL 1 NBL END HET R14 103 HETSYN R14 triazole-acridine conjugate HETNAM R14 N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbe HETNAM 2 R14 nzene-3,1-diyl)]bis[3-(diethylamino)propanamide] FORMUL R14 C43 H47 N11 O2 RESIDUE R15 61 CONECT S1 4 N5 C9 O11 O14 CONECT S2 4 N3 C10 O12 O13 CONECT N3 3 S2 C8 H3 CONECT N5 3 S1 C7 H5 CONECT C7 3 N5 O19 N21 CONECT C8 3 N3 O20 N22 CONECT C9 3 S1 C15 C27 CONECT C10 3 S2 C17 C29 CONECT O11 1 S1 CONECT O12 1 S2 CONECT O13 1 S2 CONECT O14 1 S1 CONECT C15 3 C9 C23 H15 CONECT C17 3 C10 C24 H17 CONECT O19 1 C7 CONECT O20 1 C8 CONECT N21 3 C7 C38 H21 CONECT N22 3 C8 C35 H22 CONECT C23 3 C15 CL25 C41 CONECT C24 3 C17 CL26 C43 CONECT CL25 1 C23 CONECT CL26 1 C24 CONECT C27 3 C9 C31 H27 CONECT C29 3 C10 C33 H29 CONECT C31 3 C27 C41 H31 CONECT C33 3 C29 C43 H33 CONECT C41 3 C23 C31 H41 CONECT C43 3 C24 C33 H43 CONECT C35 4 N22 C45 H351 H352 CONECT C38 4 N21 C48 H381 H382 CONECT C45 4 C35 C51 H451 H452 CONECT C48 4 C38 C54 H481 H482 CONECT C51 4 C45 C57 H511 H512 CONECT C54 4 C48 C57 H541 H542 CONECT C57 4 C51 C54 H571 H572 CONECT H5 1 N5 CONECT H3 1 N3 CONECT H21 1 N21 CONECT H22 1 N22 CONECT H15 1 C15 CONECT H27 1 C27 CONECT H17 1 C17 CONECT H29 1 C29 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H571 1 C57 CONECT H572 1 C57 END HET R15 61 HETNAM R15 N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesu HETNAM 2 R15 lfonamide) FORMUL R15 C21 H26 Cl2 N4 O6 S2 RESIDUE R16 50 CONECT C27 4 C28 H271 H272 H273 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 H421 H422 H423 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET R16 50 HETNAM R16 HEXADECANE FORMUL R16 C16 H34 RESIDUE R17 48 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1E CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 4 C3B O5B H4B1 H4B2 CONECT O5B 2 C4B C6C CONECT C6C 3 O5B C7C C5C CONECT C7C 3 C6C C7P H7C CONECT C7P 3 C7C O1C C3P CONECT O1C 2 C7P C2C CONECT C2C 3 O1C C3C H2C CONECT C3C 3 C2C C3P C1D CONECT C3P 3 C7P C3C C4C CONECT C4C 3 C3P C5C H4C CONECT C5C 3 C6C C4C H5C CONECT C1D 3 C3C C2D C6D CONECT C2D 3 C1D C3D H2D CONECT C3D 3 C2D C4D H3D CONECT C4D 3 C3D C5D BR25 CONECT C5D 3 C4D C6D H5D CONECT C6D 3 C1D C5D H6D CONECT BR25 1 C4D CONECT C1E 4 N1 H1E1 H1E2 H1E3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H7C 1 C7C CONECT H2C 1 C2C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H5D 1 C5D CONECT H6D 1 C6D CONECT H1E1 1 C1E CONECT H1E2 1 C1E CONECT H1E3 1 C1E END HET R17 48 HETNAM R17 ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2- HETNAM 2 R17 ENYL}-METHYL-AMINE FORMUL R17 C22 H22 Br1 N1 O2 RESIDUE R18 45 CONECT C1 4 C2 C10 H12A H11A CONECT C2 4 C1 C3 H22 H21 CONECT C3 3 C2 C4 O83 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 C9 C14 H8 CONECT C9 3 C8 C10 C11 CONECT C10 3 C1 C5 C9 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H152 H151 CONECT C16 4 C15 C17 H162 H161 CONECT C17 4 C13 C16 C27 O97 CONECT C18 4 C13 H183 H182 H181 CONECT C27 4 C17 H273 H272 H271 CONECT O83 1 C3 CONECT O97 2 C17 H97 CONECT H12A 1 C1 CONECT H11A 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H4 1 C4 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H273 1 C27 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H97 1 O97 END HET R18 45 HETSYN R18 METHYLTRIENOLONE; 17BETA-HYDROXY-17METHYL-19NORANDROSTA HETSYN 2 R18 -4,9,11-TRIEN-3-ONE; R1881 HETNAM R18 (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE FORMUL R18 C19 H24 O2 RESIDUE R19 56 CONECT C2A 3 C1A C3A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1E C1B CONECT C1E 4 N1 H1E1 H1E2 H1E3 CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B O7B H6B1 H6B2 CONECT O7B 2 C6B C6C CONECT C6C 3 O7B C5C C7C CONECT C5C 3 C6C C4C H5C CONECT C4C 3 C5C C3P H4C CONECT C3P 3 C4C C3C C7P CONECT C3C 3 C3P C1D C2C CONECT C1D 3 C3C C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D BR27 C3D CONECT BR27 1 C4D CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT C2C 3 C3C O1C H2C CONECT O1C 2 C2C C7P CONECT C7P 3 C3P O1C C7C CONECT C7C 3 C6C C7P H7C CONECT C3A 3 C2A H3A1 H3A2 CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1E1 1 C1E CONECT H1E2 1 C1E CONECT H1E3 1 C1E CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5C 1 C5C CONECT H4C 1 C4C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H2C 1 C2C CONECT H7C 1 C7C CONECT H3A1 1 C3A CONECT H3A2 1 C3A END HET R19 56 HETNAM R19 ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL- HETNAM 2 R19 }-METHYL-AMIN FORMUL R19 C24 H28 Br1 N1 O2 RESIDUE R1A 40 CONECT OXT 2 C HXT CONECT C 3 OXT CA O CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD C3 HE2 HE3 CONECT C3 3 CE C2 C4 CONECT C2 4 C3 C9 C8 N1 CONECT C9 4 C2 H91 H92 H93 CONECT C8 4 C2 H81 H82 H83 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C7 C6 N1 CONECT C7 4 C5 H71 H72 H73 CONECT C6 4 C5 H61 H62 H63 CONECT N1 3 C2 C5 O1 CONECT O1 1 N1 CONECT O 1 C CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE2 1 CE CONECT HE3 1 CE CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET R1A 40 HETSYN R1A S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL]) HETSYN 2 R1A CYSTEINE HETNAM R1A 3-{[(2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLIUM HETNAM 2 R1A -3-YL)METHYL]DISULFANYL}-D-ALANINE FORMUL R1A C12 H21 N2 O3 S2 1+ RESIDUE R1B 37 CONECT O1 1 N1 CONECT N1 3 O1 C2 C5 CONECT C2 4 N1 C8 C9 C3 CONECT C8 4 C2 H2 H3 H4 CONECT C9 4 C2 H5 H6 H7 CONECT C5 4 N1 C7 C6 C4 CONECT C7 4 C5 H8 H9 H10 CONECT C6 4 C5 H11 H12 H13 CONECT C4 3 C5 C10 C3 CONECT C10 4 C4 H14 H15 H16 CONECT C3 3 C2 C4 CE CONECT CE 4 C3 SD H17 H18 CONECT SD 2 CE S1 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 CE CONECT H18 1 CE CONECT S1 4 SD C11 O2 O3 CONECT C11 4 S1 H19 H20 H21 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C11 END HET R1B 37 HETNAM R1B S-[(1-oxyl-2,2,4,5,5-pentamethyl-2,5-dihydro-1H-pyrrol- HETNAM 2 R1B 3-yl)methyl] methanesulfonothioate FORMUL R1B C11 H20 N1 O3 S2 RESIDUE R1C 71 CONECT N5 2 RH C21 CONECT N6 2 RH C22 CONECT C21 3 N5 C22 C38 CONECT C22 3 N6 C21 C23 CONECT C23 3 C22 C24 C32 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 C30 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C23 C31 C33 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C21 C33 C37 CONECT N1 3 RH C1 C5 CONECT N2 3 RH C6 C10 CONECT N3 3 RH C11 C15 CONECT N4 3 RH C16 C20 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 N2 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N2 C9 H10 CONECT C11 3 N3 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N3 C14 C16 CONECT C16 3 N4 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N4 C19 H20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET R1C 71 HETSYN R1C DELTA-Rhodium(III)- bis-(2,2'-bipyridyl)-5,6-chrysenequ HETSYN 2 R1C inone diimine HETNAM R1C bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[chrysene-5,6-di HETNAM 2 R1C iminato(2-)-kappa~2~N,N']rhodium(4+) FORMUL R1C C38 H26 N6 Rh1 4+ RESIDUE R1F 44 CONECT SD 2 CE S1 CONECT CE 4 SD C3 H8 H9 CONECT C3 3 CE C2 C4 CONECT C2 4 C3 C9 C8 N1 CONECT C9 4 C2 H10 H11 H12 CONECT C8 4 C2 H13 H14 H15 CONECT N1 3 C2 O1 C5 CONECT O1 1 N1 CONECT C4 3 C3 C5 C10 CONECT C5 4 N1 C4 C6 C7 CONECT C6 4 C5 H17 H18 H19 CONECT C7 4 C5 H20 H21 H22 CONECT C10 3 C4 C11 C15 CONECT C11 3 C10 C12 H23 CONECT C12 3 C11 C13 H24 CONECT C13 3 C12 C14 H25 CONECT C14 3 C13 C15 H26 CONECT C15 3 C10 C14 H27 CONECT H8 1 CE CONECT H9 1 CE CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C7 CONECT H21 1 C7 CONECT H22 1 C7 CONECT H23 1 C11 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C15 CONECT S1 4 SD C16 O2 O3 CONECT C16 4 S1 H1 H2 H3 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 END HET R1F 44 HETNAM R1F S-[(1-oxyl-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H- HETNAM 2 R1F pyrrol-3-yl)methyl] methanesulfonothioate FORMUL R1F C16 H22 N1 O3 S2 RESIDUE R1P 25 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' O1' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT O1' 2 C1' P CONECT P 4 O1' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET R1P 25 HETNAM R1P RIBOSE-1-PHOSPHATE FORMUL R1P C5 H11 O8 P1 RESIDUE R1S 32 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C07 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 S23 CONECT C05 3 C04 C06 N08 CONECT C06 3 C05 C07 H2 CONECT C07 3 C02 C06 H3 CONECT N08 2 C05 C09 CONECT C09 3 N08 N10 S23 CONECT N10 3 C09 S11 H4 CONECT S11 4 N10 O12 O13 C14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT C14 3 S11 C15 C22 CONECT C15 3 C14 S16 H5 CONECT S16 2 C15 C17 CONECT C17 3 S16 C18 C22 CONECT C18 3 C17 C19 H6 CONECT C19 3 C18 C20 H7 CONECT C20 3 C19 C21 H8 CONECT C21 3 C20 C22 H9 CONECT C22 3 C14 C17 C21 CONECT S23 2 C04 C09 CONECT H1 1 C03 CONECT H2 1 C06 CONECT H3 1 C07 CONECT H4 1 N10 CONECT H5 1 C15 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C20 CONECT H9 1 C21 END HET R1S 32 HETNAM R1S N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-3-s HETNAM 2 R1S ulfonamide FORMUL R1S C15 H9 Cl1 N2 O2 S3 RESIDUE R1T 52 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' C3 H7'1 H7'2 CONECT C3 3 C7' C2 C4 CONECT C2 3 C3 S1 CP1 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 C3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT CP1 4 C2 CP2 OP1 H1 CONECT CP2 4 CP1 HP21 HP22 HP23 CONECT OP1 2 CP1 HP1 CONECT HP1 1 OP1 CONECT H1 1 CP1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP23 1 CP2 END HET R1T 52 HETSYN R1T 2-[(1R)-1-HYDROXYETHYL]-3-DEAZA-THDP HETNAM R1T 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1R)-1 HETNAM 2 R1T -HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIP HETNAM 3 R1T HOSPHATE FORMUL R1T C15 H23 N3 O8 P2 S1 RESIDUE R1X 19 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C1' 4 C2' O4' H1' H1'A CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET R1X 19 HETSYN R1X 1-deoxyribose HETNAM R1X 1,4-anhydro-D-ribitol FORMUL R1X C5 H10 O4 RESIDUE R1Z 73 CONECT N7 3 RU1 C29 C33 CONECT C29 3 N7 C30 H291 CONECT C30 3 C29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 N7 C32 C34 CONECT C34 3 C33 N8 C35 CONECT N8 3 RU1 C34 C38 CONECT C38 3 N8 C37 H381 CONECT C37 3 C38 C36 H371 CONECT C36 3 C37 C35 H361 CONECT C35 3 C34 C36 H351 CONECT N6 3 RU1 C28 C24 CONECT C28 3 N6 C27 H281 CONECT C27 3 C28 C26 H271 CONECT C26 3 C27 C25 H261 CONECT C25 3 C26 C24 H251 CONECT C24 3 N6 C25 C23 CONECT C23 3 C24 N5 C22 CONECT N5 3 RU1 C23 C19 CONECT C19 3 N5 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C23 C21 H221 CONECT C10 3 C11 C9 H101 CONECT C11 3 C10 N4 C6 CONECT N4 2 C11 C12 CONECT C12 3 N4 C1 C5 CONECT C1 3 C12 C13 C2 CONECT C13 3 C1 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 N1 H151 CONECT N1 3 RU1 C15 C2 CONECT C2 3 C1 N1 C3 CONECT C3 3 C2 C4 N2 CONECT C9 3 C10 C8 H91 CONECT C8 3 C9 C7 H81 CONECT C7 3 C8 C6 H71 CONECT C6 3 C11 C7 N3 CONECT N3 2 C6 C5 CONECT C5 3 C12 N3 C4 CONECT C4 3 C3 C5 C18 CONECT C18 3 C4 C17 H181 CONECT C17 3 C18 C16 H171 CONECT C16 3 C17 N2 H161 CONECT N2 3 RU1 C3 C16 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H381 1 C38 CONECT H371 1 C37 CONECT H361 1 C36 CONECT H351 1 C35 CONECT H281 1 C28 CONECT H271 1 C27 CONECT H261 1 C26 CONECT H251 1 C25 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H101 1 C10 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H91 1 C9 CONECT H81 1 C8 CONECT H71 1 C7 CONECT H181 1 C18 CONECT H171 1 C17 CONECT H161 1 C16 END HET R1Z 73 HETNAM R1Z Delta-[Ru(bpy)2dppz]2+ FORMUL R1Z C38 H26 N8 Ru1 RESIDUE R20 21 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C2 N9 H5 CONECT C7 3 C3 C11 C12 CONECT C8 3 C4 C11 H8 CONECT C11 3 C7 C8 H11 CONECT C12 4 C7 H121 H122 H123 CONECT N6 2 C2 N10 CONECT N9 3 C5 N10 HN9 CONECT N10 2 N6 N9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN9 1 N9 END HET R20 21 HETNAM R20 4-(3-METHYLPHENYL)-1H-1,2,3-TRIAZOLE FORMUL R20 C9 H9 N3 RESIDUE R21 41 CONECT CL 1 CAL CONECT OAA 1 SAJ CONECT OAB 2 CAC HOAB CONECT CAC 3 OAB CAD CAL CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAN HAE CONECT OAF 1 CAP CONECT CAG 3 CAH CAT HAG CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH SAJ CAV CONECT SAJ 4 OAA CAI NAK OAW CONECT NAK 3 SAJ HNAK HNAA CONECT CAL 3 CL CAC CAM CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAE CAM CAO CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 3 OAF CAO NAQ CONECT NAQ 3 CAP CAR HNAQ CONECT CAR 4 NAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 3 CAG CAS CAU CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAI CAU HAV CONECT OAW 1 SAJ CONECT HOAB 1 OAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HNAK 1 NAK CONECT HNAA 1 NAK CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAQ 1 NAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT HAV 1 CAV END HET R21 41 HETSYN R21 2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylphenethyl)ac HETSYN 2 R21 etamide HETNAM R21 2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)et HETNAM 2 R21 hyl]acetamide FORMUL R21 C16 H17 Cl1 N2 O4 S1 RESIDUE R22 46 CONECT C1' 3 C2' C6' O7' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' C8' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' C9' CONECT C6' 3 C1' C5' H6' CONECT O7' 2 C1' C4 CONECT C8' 4 C3' H8'1 H8'2 H8'3 CONECT C9' 4 C5' H9'1 H9'2 H9'3 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C3 O8 CONECT C3 3 C2 C4 I9 CONECT C4 3 O7' C3 C5 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 C7 CONECT C7 4 C6 H71 H72 H73 CONECT O8 1 C2 CONECT I9 1 C3 CONECT C10 4 C5 S11 H101 H102 CONECT S11 2 C10 C12 CONECT C12 4 S11 C13 H121 H122 CONECT C13 3 C12 O14 C17 CONECT O14 2 C13 C15 CONECT C15 3 O14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT HN1 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET R22 46 HETNAM R22 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETH HETNAM 2 R22 YL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE FORMUL R22 C20 H20 I1 N1 O3 S1 RESIDUE R23 64 CONECT C4E 4 C5E C3E H4E1 H4E2 CONECT C5E 4 C4E C6E H5E1 H5E2 CONECT C6E 4 C5E N1E H6E1 H6E2 CONECT N1E 3 C6E C2E C1D CONECT C2E 4 N1E C3E H2E1 H2E2 CONECT C3E 4 C4E C2E H3E1 H3E2 CONECT C1D 4 N1E C4C H1D1 H1D2 CONECT C4C 3 C1D C3C C5C CONECT C3C 3 C4C C2C H3C CONECT C2C 3 C3C C1C H2C CONECT C1C 3 C2C C6C C4B CONECT C6C 3 C1C C5C H6C CONECT C5C 3 C4C C6C H5C CONECT C4B 4 C1C C3B C5B H4B CONECT C3B 4 C4B C2B H3B1 H3B2 CONECT C2B 4 C3B C1B H2B1 H2B2 CONECT C1B 4 C2B C6B N4 H1B CONECT C6B 4 C1B C5B H6B1 H6B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT N4 3 C1B C1 C1A CONECT C1 3 N4 O3 O2 CONECT O3 2 C1 C1F CONECT C1F 3 O3 C6F C2F CONECT C6F 3 C1F C5F H6F CONECT C5F 3 C6F C4F H5F CONECT C4F 3 C5F C3F CL31 CONECT C3F 3 C4F C2F H3F CONECT C2F 3 C1F C3F H2F CONECT C1A 4 N4 H1A1 H1A2 H1A3 CONECT O2 1 C1 CONECT CL31 1 C4F CONECT H4E1 1 C4E CONECT H4E2 1 C4E CONECT H5E1 1 C5E CONECT H5E2 1 C5E CONECT H6E1 1 C6E CONECT H6E2 1 C6E CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H1D1 1 C1D CONECT H1D2 1 C1D CONECT H3C 1 C3C CONECT H2C 1 C2C CONECT H6C 1 C6C CONECT H5C 1 C5C CONECT H4B 1 C4B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H1B 1 C1B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6F 1 C6F CONECT H5F 1 C5F CONECT H3F 1 C3F CONECT H2F 1 C2F CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1A3 1 C1A END HET R23 64 HETNAM R23 METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-PHENYL)-CYCLOHEXYL]- HETNAM 2 R23 CARBAMINIC ACID-(4-CHLOROPHENYL)-ESTER FORMUL R23 C26 H33 Cl1 N2 O2 RESIDUE R24 69 CONECT C1 3 C2 C4 N38 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C3 C5 N7 CONECT C8 3 C5 C10 N9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 N7 H11 CONECT C12 3 C13 N9 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N18 CONECT C15 3 C14 C16 H15 CONECT N38 3 C1 O40 O39 CONECT O40 1 N38 CONECT O39 1 N38 CONECT N7 2 C6 C11 CONECT N9 3 C8 C12 HN9 CONECT C17 3 C12 C16 H17 CONECT C16 3 C15 C17 H16 CONECT N18 3 C14 C19 HN18 CONECT C19 3 N18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 HN21 CONECT C22 3 N21 C26 N23 CONECT C26 3 C22 C25 H26 CONECT C25 3 C26 C27 N24 CONECT C27 4 C25 C29 C30 C28 CONECT C29 4 C27 H29 H29A H29B CONECT C30 4 C27 H30 H30A H30B CONECT C28 4 C27 H28 H28A H28B CONECT N24 2 C25 N23 CONECT N23 3 C22 N24 C31 CONECT C31 3 N23 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C37 C35 CONECT C37 4 C34 H37 H37A H37B CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT HN9 1 N9 CONECT H17 1 C17 CONECT H16 1 C16 CONECT HN18 1 N18 CONECT HN21 1 N21 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H35 1 C35 CONECT H36 1 C36 END HET R24 69 HETNAM R24 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{ HETNAM 2 R24 3-[(6-nitroquinolin-4-yl)amino]phenyl}urea FORMUL R24 C30 H29 N7 O3 RESIDUE R26 38 CONECT N37 1 CAW CONECT CAW 2 N37 CAV CONECT CAV 3 CAW CAU CAY CONECT CAU 3 CAV CAT H1 CONECT CAT 3 CAU CAS H2 CONECT CAY 3 CAV CAZ H3 CONECT CAZ 3 CAY CAS H4 CONECT CAS 3 CAT CAZ CAR CONECT CAR 4 CAS NAQ H5 H6 CONECT NAQ 3 CAR CAP H7 CONECT CAP 3 NAQ CAC NAO CONECT CAC 3 CAP CAB NAD CONECT CAB 3 CAC OAA OBA CONECT OAA 2 CAB H8 CONECT OBA 1 CAB CONECT NAD 2 CAC CAE CONECT CAE 3 NAD CAF CAN CONECT CAF 3 CAE CAG H9 CONECT CAG 3 CAF CAH H10 CONECT NAO 2 CAP CAN CONECT CAN 3 CAE NAO CAM CONECT CAM 3 CAN CAH H11 CONECT CAH 3 CAG CAM CAI CONECT CAI 4 CAH FAL FAJ FAK CONECT FAL 1 CAI CONECT FAJ 1 CAI CONECT FAK 1 CAI CONECT H1 1 CAU CONECT H2 1 CAT CONECT H3 1 CAY CONECT H4 1 CAZ CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 NAQ CONECT H8 1 OAA CONECT H9 1 CAF CONECT H10 1 CAG CONECT H11 1 CAM END HET R26 38 HETNAM R26 3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline HETNAM 2 R26 -2-carboxylic acid FORMUL R26 C18 H11 F3 N4 O2 RESIDUE R2B 17 CONECT C1' 3 O4' C2' H1'1 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO'5 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 3 C1' C3' O2' CONECT O2' 2 C2' H8 CONECT H1'1 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO'5 1 O5' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H8 1 O2' END HET R2B 17 HETNAM R2B 1,4-anhydro-D-erythro-pent-1-enitol FORMUL R2B C5 H8 O4 RESIDUE R2C 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N12 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 O8 O9 CONECT O8 2 C7 HO8 CONECT O9 1 C7 CONECT O10 2 C2 C11 CONECT C11 4 O10 H111 H112 H113 CONECT N12 3 C5 C13 HN12 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O19 2 C16 C20 CONECT C20 3 O19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO8 1 O8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET R2C 42 HETNAM R2C 5-METHOXY-2-[(4-PHENOXYPHENYL)AMINO]BENZOIC ACID FORMUL R2C C20 H17 N1 O4 RESIDUE R2G 16 CONECT C1' 3 C2' O4' H1' CONECT C2' 3 C1' C3' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET R2G 16 HETNAM R2G 2,5-anhydro-4-deoxy-D-erythro-pent-4-enitol FORMUL R2G C5 H8 O3 RESIDUE R2P 19 CONECT ND1 2 SE1 CG CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT OD2 2 CD2 HOD2 CONECT CD2 3 OD2 NE2 CG CONECT NE2 2 CD2 SE1 CONECT SE1 2 ND1 NE2 CONECT CG 3 ND1 CD2 CB CONECT CB 4 CA CG HB HBA CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HOD2 1 OD2 CONECT HB 1 CB CONECT HBA 1 CB CONECT HXT 1 OXT END HET R2P 19 HETNAM R2P (2R)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propano HETNAM 2 R2P ic acid FORMUL R2P C5 H7 N3 O3 S1 RESIDUE R2S 32 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C07 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 S23 CONECT C05 3 C04 C06 N08 CONECT C06 3 C05 C07 H2 CONECT C07 3 C02 C06 H3 CONECT N08 2 C05 C09 CONECT C09 3 N08 N10 S23 CONECT N10 3 C09 S11 H4 CONECT S11 4 N10 O12 O13 C14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT C14 3 S11 C15 S22 CONECT C15 3 C14 C16 H5 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H6 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 H8 CONECT C20 3 C19 C21 H9 CONECT C21 3 C16 C20 S22 CONECT S22 2 C14 C21 CONECT S23 2 C04 C09 CONECT H1 1 C03 CONECT H2 1 C06 CONECT H3 1 C07 CONECT H4 1 N10 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 C20 END HET R2S 32 HETNAM R2S N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-s HETNAM 2 R2S ulfonamide FORMUL R2S C15 H9 Cl1 N2 O2 S3 RESIDUE R2T 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG OB1 HB2 CONECT CG 4 CB CD OG1 HG2 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE22 HE21 CONECT OG1 2 CG HOG CONECT OB1 2 CB HOB CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HG2 1 CG CONECT HE22 1 NE2 CONECT HE21 1 NE2 CONECT HOG 1 OG1 CONECT HOB 1 OB1 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET R2T 22 HETNAM R2T beta,gamma-dihydroxyglutamine FORMUL R2T C5 H10 N2 O5 RESIDUE R2Z 59 CONECT P 4 O1P O2P O3P O4P CONECT N0 3 C20 C22 HN0 CONECT O0 1 C22 CONECT C1 3 C2 C20 H1 CONECT N1 3 C7 C9 HN1 CONECT C2 3 C1 C3 C6 CONECT N2 3 C10 HN2 HN2A CONECT O2 1 C7 CONECT C3 4 C2 C4 C7 H3 CONECT N3 3 C13 C14 HN3 CONECT O3 1 C10 CONECT C4 4 C3 C5 H4 H4A CONECT N4 2 C14 HN4 CONECT C5 4 C4 C6 H5 H5A CONECT N5 3 C14 HN5 HN5A CONECT C6 4 C2 C5 H6 H6A CONECT C7 3 N1 O2 C3 CONECT C9 4 N1 C10 C11 H9 CONECT C10 3 N2 O3 C9 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 N3 C12 H13 H13A CONECT C14 3 N3 N4 N5 CONECT O1P 2 P HO1P CONECT C20 4 N0 C1 C21 H20 CONECT C21 4 C20 O4P H21 H21A CONECT C22 3 N0 O0 H22 CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O4P 2 P C21 CONECT HN0 1 N0 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO1P 1 O1P CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT HO3P 1 O3P END HET R2Z 59 HETNAM R2Z N~2~-({(1R,2Z)-2-[(2R)-2-(formylamino)-3-(phosphonooxy) HETNAM 2 R2Z propylidene]cyclopentyl}carbonyl)-L-argininamide FORMUL R2Z C16 H29 N6 O7 P1 RESIDUE R31 86 CONECT C1 4 N2 C6 H1 H2 CONECT N2 3 C1 C3 C19 CONECT C3 4 N2 C4 H4 H5 CONECT C4 4 C3 N5 H6 H7 CONECT N5 3 C4 C6 C7 CONECT C6 3 C1 N5 O39 CONECT C7 3 N5 C8 C12 CONECT C8 3 C7 C9 O13 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C12 H10 CONECT C12 3 C7 C11 H11 CONECT O13 2 C8 C14 CONECT C14 4 O13 C15 H12 H13 CONECT C15 4 C14 C16 H14 H15 CONECT C16 4 C15 O17 H16 H17 CONECT O17 2 C16 C18 CONECT C18 4 O17 H18 H19 H20 CONECT C19 4 N2 C20 H21 H22 CONECT C20 4 C19 C21 N22 H23 CONECT C21 4 C20 C23 O24 H24 CONECT N22 3 C20 H25 H26 CONECT C23 4 C21 C25 H28 H29 CONECT O24 2 C21 H30 CONECT C25 4 C23 C26 C29 H31 CONECT C26 3 C25 N27 O28 CONECT N27 3 C26 C30 H32 CONECT O28 1 C26 CONECT C29 4 C25 C37 C38 H33 CONECT C30 4 N27 C31 H34 H35 CONECT C31 4 C30 C32 C34 C35 CONECT C32 3 C31 N33 O36 CONECT N33 3 C32 H36 H37 CONECT C34 4 C31 H38 H39 H40 CONECT C35 4 C31 H41 H42 H43 CONECT O36 1 C32 CONECT C37 4 C29 H44 H45 H46 CONECT C38 4 C29 H47 H48 H49 CONECT O39 1 C6 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 N22 CONECT H26 1 N22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 O24 CONECT H31 1 C25 CONECT H32 1 N27 CONECT H33 1 C29 CONECT H34 1 C30 CONECT H35 1 C30 CONECT H36 1 N33 CONECT H37 1 N33 CONECT H38 1 C34 CONECT H39 1 C34 CONECT H40 1 C34 CONECT H41 1 C35 CONECT H42 1 C35 CONECT H43 1 C35 CONECT H44 1 C37 CONECT H45 1 C37 CONECT H46 1 C37 CONECT H47 1 C38 CONECT H48 1 C38 CONECT H49 1 C38 END HET R31 86 HETNAM R31 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl) HETNAM 2 R31 -4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiper HETNAM 3 R31 azin-1-yl}-2-(propan-2-yl)hexanamide FORMUL R31 C28 H47 N5 O6 RESIDUE R32 78 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT N7 3 C2 C9 C13 CONECT CL1 1 C3 CONECT C9 4 N7 C10 H5 H6 CONECT C10 4 C9 N11 C15 C16 CONECT N11 3 C10 C12 C17 CONECT C12 4 N11 C13 H8 H9 CONECT C13 3 N7 C12 O14 CONECT O14 1 C13 CONECT C15 4 C10 H10 H11 H12 CONECT C16 4 C10 H13 H14 H15 CONECT C17 4 N11 C18 H16 H17 CONECT C18 4 C17 C19 N26 H18 CONECT C19 4 C18 C20 O27 H19 CONECT C20 4 C19 C21 H20 H21 CONECT C21 4 C20 C22 C28 H22 CONECT C22 3 C21 N23 O29 CONECT N23 3 C22 C24 H23 CONECT C24 4 N23 C25 H24 H25 CONECT C25 4 C24 C32 C33 C34 CONECT N26 3 C18 H26 H27 CONECT O27 2 C19 H29 CONECT C28 4 C21 C30 C31 H30 CONECT O29 1 C22 CONECT C30 4 C28 H31 H32 H33 CONECT C31 4 C28 H34 H35 H36 CONECT C32 3 C25 N35 O36 CONECT C33 4 C25 H37 H38 H39 CONECT C34 4 C25 H40 H41 H42 CONECT N35 3 C32 H43 H44 CONECT O36 1 C32 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 N23 CONECT H24 1 C24 CONECT H25 1 C24 CONECT H26 1 N26 CONECT H27 1 N26 CONECT H29 1 O27 CONECT H30 1 C28 CONECT H31 1 C30 CONECT H32 1 C30 CONECT H33 1 C30 CONECT H34 1 C31 CONECT H35 1 C31 CONECT H36 1 C31 CONECT H37 1 C33 CONECT H38 1 C33 CONECT H39 1 C33 CONECT H40 1 C34 CONECT H41 1 C34 CONECT H42 1 C34 CONECT H43 1 N35 CONECT H44 1 N35 END HET R32 78 HETNAM R32 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl) HETNAM 2 R32 -6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl HETNAM 3 R32 ]-4-hydroxy-2-(propan-2-yl)hexanamide FORMUL R32 C26 H42 Cl1 N5 O4 RESIDUE R35 26 CONECT C1 3 O1 C2 O4 CONECT O1 1 C1 CONECT C2 4 C1 C3 C7 H1 CONECT C3 4 C2 C4 C5 C6 CONECT C4 4 C3 H2 H3 H4 CONECT C5 4 C3 H5 H6 H7 CONECT C6 4 C3 H8 H9 H10 CONECT C7 4 C2 C8 H11 H12 CONECT C8 3 C7 O2 O3 CONECT O2 1 C8 CONECT O3 2 C8 H13 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT O4 2 C1 H14 CONECT H13 1 O3 CONECT H14 1 O4 END HET R35 26 HETNAM R35 (2R)-2-tert-butylbutanedioic acid FORMUL R35 C8 H14 O4 RESIDUE R36 80 CONECT C 3 C8 C14 C2 CONECT C8 3 C C9 O1 CONECT C9 3 C8 C10 C3 CONECT C10 3 C9 C13 H101 CONECT C13 3 C10 C14 H131 CONECT C14 3 C C13 H141 CONECT C3 4 C9 H31 H32 H33 CONECT C2 4 C H21 H22 H23 CONECT C16 3 C26 C30 C1 CONECT C26 3 C16 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 N1 C30 CONECT N1 3 C29 H11 H12 CONECT C30 3 C16 C29 H301 CONECT O1 2 C8 C34 CONECT C34 4 O1 C25 H341 H342 CONECT C25 3 C34 O26 N16 CONECT O26 1 C25 CONECT N16 3 C25 C17 H161 CONECT C15 4 O14 C12 C17 H151 CONECT O14 2 C15 H14O CONECT C12 4 C15 C4 H121 H122 CONECT C4 4 C12 C5 N3 H41 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C11 C7 H61 CONECT C11 4 C6 H111 H112 H113 CONECT C7 4 C6 H71 H72 H73 CONECT N3 3 C4 C1 HN31 CONECT C1 3 C16 N3 O2 CONECT O2 1 C1 CONECT C17 4 N16 C15 C18 H171 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C19 C23 H241 CONECT H101 1 C10 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H301 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H161 1 N16 CONECT H151 1 C15 CONECT H14O 1 O14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN31 1 N3 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 END HET R36 80 HETNAM R36 4-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-H HETNAM 2 R36 YDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE FORMUL R36 C32 H41 N3 O4 RESIDUE R37 80 CONECT C 3 C8 C14 C2 CONECT C8 3 C C9 O1 CONECT C9 3 C8 C10 C3 CONECT C10 3 C9 C13 H101 CONECT C13 3 C10 C14 H131 CONECT C14 3 C C13 H141 CONECT C3 4 C9 H31 H32 H33 CONECT C2 4 C H21 H22 H23 CONECT C16 3 C26 C30 C1 CONECT C26 3 C16 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C27 C29 N1 CONECT C29 3 C28 C30 H291 CONECT N1 3 C28 H11 H12 CONECT C30 3 C16 C29 H301 CONECT O1 2 C8 C34 CONECT C34 4 O1 C25 H341 H342 CONECT C25 3 C34 O26 N16 CONECT O26 1 C25 CONECT N16 3 C25 C17 H161 CONECT C15 4 O14 C12 C17 H151 CONECT O14 2 C15 H14O CONECT C12 4 C15 C4 H121 H122 CONECT C4 4 C12 C5 N3 H41 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C11 C7 H61 CONECT C11 4 C6 H111 H112 H113 CONECT C7 4 C6 H71 H72 H73 CONECT N3 3 C4 C1 HN31 CONECT C1 3 C16 N3 O2 CONECT O2 1 C1 CONECT C17 4 N16 C15 C18 H171 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C19 C23 H241 CONECT H101 1 C10 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H291 1 C29 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H301 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H161 1 N16 CONECT H151 1 C15 CONECT H14O 1 O14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN31 1 N3 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 END HET R37 80 HETNAM R37 3-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-H HETNAM 2 R37 YDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE FORMUL R37 C32 H41 N3 O4 RESIDUE R39 70 CONECT CAR 4 CAO NBG HAR HARA CONECT CAO 4 CAR OAX HAO HAOA CONECT OAX 2 CAO CAP CONECT CAP 4 OAX CAS HAP HAPA CONECT CAS 4 CAP NBG HAS HASA CONECT NBG 3 CAR CAS CAT CONECT CAT 4 NBG CAQ HAT HATA CONECT CAQ 4 CAT OAY HAQ HAQA CONECT OAY 2 CAQ CBC CONECT CBC 3 OAY CAK CAJ CONECT CAK 3 CBC CAI HAK CONECT CAI 3 CAK CBB HAI CONECT CAJ 3 CBC CAH HAJ CONECT CAH 3 CAJ CBB HAH CONECT CBB 3 CAI CAH NAV CONECT NAV 3 CBB CAZ HNAV CONECT CAZ 3 NAV OAE NAW CONECT OAE 1 CAZ CONECT NAW 3 CAZ CBE HNAW CONECT CBE 3 NAW CAN NBH CONECT CAN 3 CBE CBF HAN CONECT CBF 3 CAN CBI NAU CONECT CBI 4 CBF CAC CAD CAB CONECT CAC 4 CBI HAC HACA HACB CONECT CAD 4 CBI HAD HADA HADB CONECT CAB 4 CBI HAB HABA HABB CONECT NAU 2 CBF NBH CONECT NBH 3 CBE NAU CBD CONECT CBD 3 NBH CAL CAM CONECT CAL 3 CBD CAF HAL CONECT CAF 3 CAL CBA HAF CONECT CBA 3 CAF CAA CAG CONECT CAA 4 CBA HAA HAAA HAAB CONECT CAG 3 CBA CAM HAG CONECT CAM 3 CBD CAG HAM CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HNAV 1 NAV CONECT HNAW 1 NAW CONECT HAN 1 CAN CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAL 1 CAL CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAM 1 CAM END HET R39 70 HETSYN R39 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-morp HETSYN 2 R39 holinoethoxy)phenyl)urea HETNAM R39 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[ HETNAM 2 R39 4-(2-morpholin-4-ylethoxy)phenyl]urea FORMUL R39 C27 H35 N5 O3 RESIDUE R3G 116 CONECT O7P 1 C7P CONECT C7P 3 O7P C1P O1 CONECT C1P 3 C7P C6P C2P CONECT C6P 3 C1P C5P H1 CONECT C5P 3 C6P C4P H2 CONECT C4P 3 C5P C3P H3 CONECT C3P 3 C4P C2P H4 CONECT C2P 3 C1P C3P C2C CONECT C2C 4 C2P C2A C1C H60 CONECT C2A 3 C2C C3A C1A CONECT C3A 3 C2A C4A H5 CONECT C4A 3 C3A C5A H7 CONECT C5A 3 C4A N1A C6A CONECT N1A 3 C5A C21 C11 CONECT C21 4 N1A C22 H8 H9 CONECT C22 4 C21 H10 H11 H12 CONECT C11 4 N1A C12 H13 H14 CONECT C12 4 C11 H15 H16 H17 CONECT C6A 3 C5A C1A H18 CONECT C1A 3 C2A C6A O1B CONECT O1B 2 C1A C4B CONECT C4B 3 O1B C3C C1C CONECT C3C 3 C4B C4C H19 CONECT C4C 3 C3C N1C C5C CONECT N1C 3 C4C C23 C13 CONECT C23 4 N1C C24 H20 H21 CONECT C24 4 C23 H22 H23 H24 CONECT C13 4 N1C C14 H25 H26 CONECT C14 4 C13 H27 H28 H29 CONECT C5C 3 C4C C6C H30 CONECT C6C 3 C5C C1C H31 CONECT C1C 3 C2C C4B C6C CONECT O1 2 C7P C2 CONECT C2 4 O1 C3 H32 H33 CONECT C3 4 C2 O4 H34 H35 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H36 H37 CONECT C6 4 C5 O7 H38 H39 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H40 H41 CONECT C9 4 C8 N3T H42 H43 CONECT N3T 3 C9 N2T C4T CONECT N2T 2 N3T N1T CONECT N1T 2 N2T C5T CONECT C5T 3 N1T C4T C1 CONECT C4T 3 N3T C5T H45 CONECT C1 4 C5T O1M H47 H48 CONECT O1M 2 C1 C1M CONECT C1M 4 O1M C2M O5M H49 CONECT C2M 4 C1M O2M C3M H50 CONECT O2M 2 C2M H51 CONECT C3M 4 C2M O3M C4M H52 CONECT O3M 2 C3M H53 CONECT C4M 4 C3M O4M C5M H54 CONECT O4M 2 C4M H55 CONECT C5M 4 C4M O5M C6M H56 CONECT O5M 2 C1M C5M CONECT C6M 4 C5M O6M H57 H58 CONECT O6M 2 C6M H59 CONECT H1 1 C6P CONECT H2 1 C5P CONECT H3 1 C4P CONECT H4 1 C3P CONECT H5 1 C3A CONECT H7 1 C4A CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C6A CONECT H19 1 C3C CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C24 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C14 CONECT H30 1 C5C CONECT H31 1 C6C CONECT H32 1 C2 CONECT H33 1 C2 CONECT H34 1 C3 CONECT H35 1 C3 CONECT H36 1 C5 CONECT H37 1 C5 CONECT H38 1 C6 CONECT H39 1 C6 CONECT H40 1 C8 CONECT H41 1 C8 CONECT H42 1 C9 CONECT H43 1 C9 CONECT H45 1 C4T CONECT H47 1 C1 CONECT H48 1 C1 CONECT H49 1 C1M CONECT H50 1 C2M CONECT H51 1 O2M CONECT H52 1 C3M CONECT H53 1 O3M CONECT H54 1 C4M CONECT H55 1 O4M CONECT H56 1 C5M CONECT H57 1 C6M CONECT H58 1 C6M CONECT H59 1 O6M CONECT H60 1 C2C END HET R3G 116 HETNAM R3G 2-[2-(2-{4-[(alpha-D-glucopyranosyloxy)methyl]-1H-1,2,3 HETNAM 2 R3G -triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylami HETNAM 3 R3G no)-9H-xanthen-9-yl]benzoate FORMUL R3G C43 H57 N5 O11 RESIDUE R3M 116 CONECT O7P 1 C7P CONECT C7P 3 O7P O1 C1P CONECT O1 2 C7P C2 CONECT C2 4 O1 C3 H1 H2 CONECT C3 4 C2 O4 H3 H4 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H5 H6 CONECT C6 4 C5 O7 H7 H8 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H9 H10 CONECT C9 4 C8 N3T H11 H12 CONECT N3T 3 C9 N2T C4T CONECT N2T 2 N3T N1T CONECT C4T 3 N3T C5T H13 CONECT C5T 3 C4T C1 N1T CONECT C1 4 C5T O1M H14 H15 CONECT O1M 2 C1 C1M CONECT C1M 4 O1M C2M O5M H16 CONECT C2M 4 C1M O2M C3M H17 CONECT O2M 2 C2M H18 CONECT C3M 4 C2M O3M C4M H19 CONECT O3M 2 C3M H20 CONECT C4M 4 C3M O4M C5M H21 CONECT O4M 2 C4M H22 CONECT C5M 4 C4M C6M O5M H23 CONECT C6M 4 C5M O6M H24 H25 CONECT O6M 2 C6M H26 CONECT O5M 2 C1M C5M CONECT N1T 2 N2T C5T CONECT C1P 3 C7P C6P C2P CONECT C6P 3 C1P C5P H27 CONECT C5P 3 C6P C4P H28 CONECT C4P 3 C5P C3P H29 CONECT C3P 3 C4P C2P H30 CONECT C2P 3 C1P C3P C4B CONECT C4B 4 C2P C2A C1C H31 CONECT C2A 3 C4B C3A C1A CONECT C3A 3 C2A C4A H32 CONECT C4A 3 C3A C5A H33 CONECT C5A 3 C4A N1A C6A CONECT N1A 3 C5A C21 C11 CONECT C21 4 N1A C22 H34 H35 CONECT C22 4 C21 H36 H37 H38 CONECT C11 4 N1A C12 H39 H40 CONECT C12 4 C11 H41 H42 H43 CONECT C6A 3 C5A C1A H44 CONECT C1A 3 C2A C6A O1B CONECT O1B 2 C1A C2C CONECT C2C 3 O1B C3C C1C CONECT C3C 3 C2C C4C H45 CONECT C1C 3 C4B C2C C6C CONECT C6C 3 C1C C5C H46 CONECT C5C 3 C6C C4C H47 CONECT C4C 3 C3C C5C N1C CONECT N1C 3 C4C C23 C13 CONECT C23 4 N1C C24 H48 H49 CONECT C24 4 C23 H50 H51 H52 CONECT C13 4 N1C C14 H53 H54 CONECT C14 4 C13 H55 H56 H57 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C4T CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C1M CONECT H17 1 C2M CONECT H18 1 O2M CONECT H19 1 C3M CONECT H20 1 O3M CONECT H21 1 C4M CONECT H22 1 O4M CONECT H23 1 C5M CONECT H24 1 C6M CONECT H25 1 C6M CONECT H26 1 O6M CONECT H27 1 C6P CONECT H28 1 C5P CONECT H29 1 C4P CONECT H30 1 C3P CONECT H31 1 C4B CONECT H32 1 C3A CONECT H33 1 C4A CONECT H34 1 C21 CONECT H35 1 C21 CONECT H36 1 C22 CONECT H37 1 C22 CONECT H38 1 C22 CONECT H39 1 C11 CONECT H40 1 C11 CONECT H41 1 C12 CONECT H42 1 C12 CONECT H43 1 C12 CONECT H44 1 C6A CONECT H45 1 C3C CONECT H46 1 C6C CONECT H47 1 C5C CONECT H48 1 C23 CONECT H49 1 C23 CONECT H50 1 C24 CONECT H51 1 C24 CONECT H52 1 C24 CONECT H53 1 C13 CONECT H54 1 C13 CONECT H55 1 C14 CONECT H56 1 C14 CONECT H57 1 C14 END HET R3M 116 HETNAM R3M 2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3 HETNAM 2 R3M -triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylami HETNAM 3 R3M no)-9H-xanthen-9-yl]benzoate FORMUL R3M C43 H57 N5 O11 RESIDUE R3W 8 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT CL1 1 C2 CONECT C2 4 C1 CL1 H2 H2A CONECT O2 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 END HET R3W 8 HETNAM R3W chloroacetic acid FORMUL R3W C2 H3 Cl1 O2 RESIDUE R45 77 CONECT O4 1 C25 CONECT N1 2 O1 C13 CONECT O1 2 N1 C15 CONECT C25 3 O4 C17 N2 CONECT C17 4 C25 C16 C18 H1 CONECT C16 4 C17 C15 H2 H3 CONECT C14 3 C13 C15 H4 CONECT C13 3 N1 C14 C12 CONECT C12 3 C13 C11 C9 CONECT C11 3 C12 C10 H5 CONECT C10 3 C11 C7 H6 CONECT C7 3 C10 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C12 C8 H9 CONECT C15 3 O1 C16 C14 CONECT C18 4 C17 P1 H10 H11 CONECT P1 4 C18 O2 O3 C19 CONECT O2 2 P1 H12 CONECT O3 1 P1 CONECT C19 3 P1 C20 C24 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 BR1 C23 CONECT BR1 1 C22 CONECT C23 3 C22 C24 H15 CONECT C24 3 C19 C23 H16 CONECT N2 3 C25 C26 H17 CONECT C26 4 N2 C30 C27 H18 CONECT C30 3 C26 O7 N3 CONECT O7 1 C30 CONECT C27 4 C26 C28 H19 H20 CONECT C28 4 C27 C29 H21 H22 CONECT C29 3 C28 O6 O5 CONECT O6 1 C29 CONECT O5 2 C29 H23 CONECT N3 3 C30 C31 H24 CONECT C31 4 N3 C35 C32 H25 CONECT C35 3 C31 O10 N4 CONECT O10 1 C35 CONECT C32 4 C31 C33 H26 H27 CONECT C33 4 C32 C34 H28 H29 CONECT C34 3 C33 O8 O9 CONECT O8 1 C34 CONECT O9 2 C34 H30 CONECT N4 3 C35 H31 H32 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C14 CONECT H5 1 C11 CONECT H6 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 O2 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 N2 CONECT H18 1 C26 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 O5 CONECT H24 1 N3 CONECT H25 1 C31 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 O9 CONECT H31 1 N4 CONECT H32 1 N4 END HET R45 77 HETSYN R45 RXP470A HETNAM R45 N-{(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[( HETNAM 2 R45 3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alpha-glut HETNAM 3 R45 amyl-L-alpha-glutamine FORMUL R45 C29 H32 Br1 N4 O10 P1 RESIDUE R46 55 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1E CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B O H6B1 H6B2 CONECT O 2 C6B C1C CONECT C1C 3 O C2C C6C CONECT C2C 3 C1C C3C H7C CONECT C3C 3 C2C C4C H7P CONECT N2D 2 C3D S1D CONECT C3D 3 N2D C4C C3P CONECT C4C 3 C3C C3D C5C CONECT C5C 3 C4C C6C H4C CONECT C6C 3 C1C C5C H5C CONECT C3P 3 C3D C4D C7P CONECT C4D 3 C3P C5D H6D CONECT C5D 3 C4D C6D H5D CONECT S1D 2 N2D C7P CONECT C6D 3 C5D C7D BR28 CONECT C7D 3 C6D C7P H3D CONECT C7P 3 C3P S1D C7D CONECT BR28 1 C6D CONECT C1E 4 N1 H1F1 H1F2 H1F3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H7C 1 C2C CONECT H7P 1 C3C CONECT H4C 1 C5C CONECT H5C 1 C6C CONECT H6D 1 C4D CONECT H5D 1 C5D CONECT H3D 1 C7D CONECT H1F1 1 C1E CONECT H1F2 1 C1E CONECT H1F3 1 C1E END HET R46 55 HETNAM R46 N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]HEXYL} HETNAM 2 R46 -N-METHYL-2-PROPEN-1-AMINE FORMUL R46 C23 H27 Br1 N2 O1 S1 RESIDUE R47 87 CONECT O4 1 C25 CONECT N1 2 O1 C13 CONECT O1 2 N1 C15 CONECT C25 3 O4 C17 N2 CONECT C17 4 C25 C16 C18 H10 CONECT C16 4 C17 C15 H8 H9 CONECT C14 3 C13 C15 H7 CONECT C13 3 N1 C14 C12 CONECT C12 3 C13 C11 C9 CONECT C11 3 C12 C10 H17 CONECT C10 3 C11 C7 H18 CONECT C7 3 C10 C8 C6 CONECT C8 3 C7 C9 H5 CONECT C9 3 C12 C8 H6 CONECT C15 3 O1 C16 C14 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C3 CONECT C2 3 C1 C6 H1 CONECT C3 3 C1 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C7 C2 C5 CONECT C18 4 C17 P1 H12 H11 CONECT P1 4 C18 O2 O3 C19 CONECT O2 2 P1 H31 CONECT O3 1 P1 CONECT C19 3 P1 C20 C24 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 BR1 C23 CONECT BR1 1 C22 CONECT C23 3 C22 C24 H15 CONECT C24 3 C19 C23 H16 CONECT N2 3 C25 C26 H24 CONECT C26 4 N2 C30 C27 H19 CONECT C30 3 C26 O7 N3 CONECT O7 1 C30 CONECT C27 4 C26 C28 H20 H21 CONECT C28 4 C27 C29 H23 H22 CONECT C29 3 C28 O5 O6 CONECT O5 1 C29 CONECT O6 2 C29 H32 CONECT N3 3 C30 C31 H25 CONECT C31 4 N3 C35 C32 H26 CONECT C35 3 C31 O10 N4 CONECT O10 1 C35 CONECT C32 4 C31 C33 H27 H28 CONECT C33 4 C32 C34 H30 H29 CONECT C34 3 C33 O8 O9 CONECT O8 1 C34 CONECT O9 2 C34 H33 CONECT N4 3 C35 H34 H35 CONECT H10 1 C17 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H7 1 C14 CONECT H17 1 C11 CONECT H18 1 C10 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H12 1 C18 CONECT H11 1 C18 CONECT H31 1 O2 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H24 1 N2 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H23 1 C28 CONECT H22 1 C28 CONECT H32 1 O6 CONECT H25 1 N3 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C32 CONECT H30 1 C33 CONECT H29 1 C33 CONECT H33 1 O9 CONECT H34 1 N4 CONECT H35 1 N4 END HET R47 87 HETSYN R47 RXP470.1 HETNAM R47 N-[(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[ HETNAM 2 R47 3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propa HETNAM 3 R47 noyl]-L-alpha-glutamyl-L-alpha-glutamine FORMUL R47 C35 H35 Br1 Cl1 N4 O10 P1 RESIDUE R48 68 CONECT C5 3 C1S C4 C6 CONECT C1S 3 C5 C2B H1S CONECT C2B 3 C1S N1E C1M CONECT N1E 3 C2B HN1E HN1A CONECT C1M 3 C2B C1P H1M CONECT C1P 3 C1M C4 H1P CONECT C4 3 C5 C1P N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N1Y CONECT N1Y 3 C6 C2D HN1Y CONECT C2D 3 N1Y C1Q C1J CONECT C1Q 3 C2D C2C H1Q CONECT C1J 3 C2D C1G H1J CONECT C1G 3 C1J C1I H1G CONECT C1I 3 C1G C2C H1I CONECT C2C 3 C1Q C1I N1W CONECT N1W 3 C2C C1Z HN1W CONECT C1Z 3 N1W O1F N1X CONECT O1F 1 C1Z CONECT N1X 3 C1Z C2G HN1X CONECT C2G 3 N1X C1R N2K CONECT C1R 3 C2G C2F H1R CONECT C2F 3 C1R C2L N1V CONECT C2L 4 C2F C1C C1D C1B CONECT C1C 4 C2L H1C H1CA H1CB CONECT C1D 4 C2L H1D H1DA H1DB CONECT C1B 4 C2L H1B H1BA H1BB CONECT N1V 2 C2F N2K CONECT N2K 3 C2G N1V C2E CONECT C2E 3 N2K C1N C1O CONECT C1N 3 C2E C1K H1N CONECT C1K 3 C1N C2A H1K CONECT C2A 3 C1K C1A C1L CONECT C1A 4 C2A H1A H1AA H1AB CONECT C1L 3 C2A C1O H1L CONECT C1O 3 C2E C1L H1O CONECT H1S 1 C1S CONECT HN1E 1 N1E CONECT HN1A 1 N1E CONECT H1M 1 C1M CONECT H1P 1 C1P CONECT H2 1 C2 CONECT HN1Y 1 N1Y CONECT H1Q 1 C1Q CONECT H1J 1 C1J CONECT H1G 1 C1G CONECT H1I 1 C1I CONECT HN1W 1 N1W CONECT HN1X 1 N1X CONECT H1R 1 C1R CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1CB 1 C1C CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1DB 1 C1D CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1N 1 C1N CONECT H1K 1 C1K CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1L 1 C1L CONECT H1O 1 C1O END HET R48 68 HETSYN R48 1-(3-(6-aminoquinazolin-4-ylamino)phenyl)-3-(3-tert-but HETSYN 2 R48 yl-1-p-tolyl-1H-pyrazol-5-yl)urea HETNAM R48 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-b HETNAM 2 R48 utyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL R48 C29 H30 N8 O1 RESIDUE R49 69 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CBA 3 CAA CAR CAI CONECT CAR 3 CBA CBE HAR CONECT CAI 3 CBA CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CBE HAJ CONECT CBE 3 CAR CAJ NBK CONECT NBK 3 CBE NAV CBH CONECT NAV 2 NBK CBG CONECT CBG 3 NAV CBL CAS CONECT CBL 4 CBG CAC CAD CAB CONECT CAC 4 CBL HAC HACA HACB CONECT CAD 4 CBL HAD HADA HADB CONECT CAB 4 CBL HAB HABA HABB CONECT CAS 3 CBG CBH HAS CONECT CBH 3 NBK CAS NAX CONECT NAX 3 CBH CAZ HNAX CONECT CAZ 3 NAX OAF NAW CONECT OAF 1 CAZ CONECT NAW 3 CAZ CBC HNAW CONECT CBC 3 NAW CAM CAL CONECT CAM 3 CBC CAO HAM CONECT CAO 3 CAM CBD HAO CONECT CAL 3 CBC CAN HAL CONECT CAN 3 CAL CBD HAN CONECT CBD 3 CAO CAN NAY CONECT NAY 3 CBD CBF HNAY CONECT CBF 3 NAY CBJ CAK CONECT CBJ 3 CBF CAT CBI CONECT CAT 3 CBJ CBB HAT CONECT CBB 3 CAT NAE CAP CONECT NAE 3 CBB HNAE HNAA CONECT CAP 3 CBB CAQ HAP CONECT CAQ 3 CAP CBI HAQ CONECT CBI 3 CBJ CAQ NAU CONECT NAU 2 CBI CAH CONECT CAH 3 NAU CAK HAH CONECT CAK 3 CBF CAH HAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAR 1 CAR CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAS 1 CAS CONECT HNAX 1 NAX CONECT HNAW 1 NAW CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HNAY 1 NAY CONECT HAT 1 CAT CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAH 1 CAH CONECT HAK 1 CAK END HET R49 69 HETNAM R49 1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-but HETNAM 2 R49 yl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL R49 C30 H31 N7 O1 RESIDUE R4A 114 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL41 HL42 CONECT CL3 4 CL4 CL2 HL31 HL32 CONECT CL2 4 CL3 CL1 HL21 HL22 CONECT CL1 4 CL2 CAL HL11 HL12 CONECT CAL 3 CL1 CAK CAM CONECT CAK 4 CAL CAJ CAB HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CAI 3 CAJ CAH HAI CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 4 NAA CAM HAN HAN1 CONECT CAM 3 CAL CAN HAM CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HCK HCK1 CONECT CCJ 4 CCK CCI HCJ HCJ1 CONECT CCI 3 CCJ CCH HCI CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HCH CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HCE HCE1 CONECT CCD 4 CCE CCC HCD HCD1 CONECT CCC 4 CCD CCB HCC HCC1 CONECT CCB 4 CCC NCA HCB HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HBK HBK1 CONECT CBJ 4 CBK CBI HBJ HBJ1 CONECT CBI 4 CBJ CBH HBI HBI1 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HBH HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HBE HBE1 CONECT CBD 4 CBE CBC HBD HBD1 CONECT CBC 4 CBD CBB HBC HBC1 CONECT CBB 4 CBC NBA HBB HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL41 1 CL4 CONECT HL42 1 CL4 CONECT HL31 1 CL3 CONECT HL32 1 CL3 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HL11 1 CL1 CONECT HL12 1 CL1 CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAN 1 CAN CONECT HAN1 1 CAN CONECT HAM 1 CAM CONECT HCK 1 CCK CONECT HCK1 1 CCK CONECT HCJ 1 CCJ CONECT HCJ1 1 CCJ CONECT HCI 1 CCI CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HCE1 1 CCE CONECT HCD 1 CCD CONECT HCD1 1 CCD CONECT HCC 1 CCC CONECT HCC1 1 CCC CONECT HCB 1 CCB CONECT HCB1 1 CCB CONECT HBK 1 CBK CONECT HBK1 1 CBK CONECT HBJ 1 CBJ CONECT HBJ1 1 CBJ CONECT HBI 1 CBI CONECT HBI1 1 CBI CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBE1 1 CBE CONECT HBD 1 CBD CONECT HBD1 1 CBD CONECT HBC 1 CBC CONECT HBC1 1 CBC CONECT HBB 1 CBB CONECT HBB1 1 CBB END HET R4A 114 HETNAM R4A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]{3- HETNAM 2 R4A [4-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N HETNAM 3 R4A ~10~)BUTOXY]-N,N-DIMETHYLANILINATO(2-)}RUTHENIUM FORMUL R4A C44 H61 N7 O1 Ru1 RESIDUE R4B 75 CONECT O4 1 C25 CONECT N1 2 O1 C13 CONECT O1 2 N1 C15 CONECT C25 3 O4 C17 N2 CONECT C17 4 C25 C16 C18 H1 CONECT C16 4 C17 C15 H2 H3 CONECT C14 3 C13 C15 H4 CONECT C13 3 N1 C14 C12 CONECT C12 3 C13 C11 C9 CONECT C11 3 C12 C10 H5 CONECT C10 3 C11 C7 H6 CONECT C7 3 C10 C8 C6 CONECT C8 3 C7 C9 H7 CONECT C9 3 C12 C8 H8 CONECT C15 3 O1 C16 C14 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C3 CONECT C2 3 C1 C6 H9 CONECT C3 3 C1 C4 H10 CONECT C4 3 C3 C5 H11 CONECT C5 3 C4 C6 H12 CONECT C6 3 C7 C2 C5 CONECT C18 4 C17 P1 H13 H14 CONECT P1 4 C18 O2 O3 C19 CONECT O2 2 P1 H15 CONECT O3 1 P1 CONECT C19 3 P1 C20 C24 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 H17 CONECT C22 3 C21 BR1 C23 CONECT BR1 1 C22 CONECT C23 3 C22 C24 H18 CONECT C24 3 C19 C23 H19 CONECT N2 3 C25 C26 H20 CONECT C26 4 N2 C30 C27 H21 CONECT C30 3 C26 O7 N3 CONECT O7 1 C30 CONECT C27 4 C26 H22 H23 H24 CONECT N3 3 C30 C31 H25 CONECT C31 4 N3 C35 C32 H26 CONECT C35 3 C31 O10 N4 CONECT O10 1 C35 CONECT C32 4 C31 H27 H28 H29 CONECT N4 3 C35 H30 H31 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C14 CONECT H5 1 C11 CONECT H6 1 C10 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C4 CONECT H12 1 C5 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 O2 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 N2 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 N3 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C32 CONECT H29 1 C32 CONECT H30 1 N4 CONECT H31 1 N4 END HET R4B 75 HETSYN R4B RXP470B HETNAM R4B N-[(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[ HETNAM 2 R4B 3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propa HETNAM 3 R4B noyl]-L-alanyl-L-alaninamide FORMUL R4B C31 H31 Br1 Cl1 N4 O6 P1 RESIDUE R4C 65 CONECT O4 1 C25 CONECT N1 2 O1 C13 CONECT O1 2 N1 C15 CONECT C25 3 O4 C17 N2 CONECT C17 4 C25 C16 C18 H1 CONECT C16 4 C17 C15 H2 H3 CONECT C14 3 C13 C15 H4 CONECT C13 3 N1 C14 C12 CONECT C12 3 C13 C11 C9 CONECT C11 3 C12 C10 H5 CONECT C10 3 C11 C7 H6 CONECT C7 3 C10 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C12 C8 H9 CONECT C15 3 O1 C16 C14 CONECT C18 4 C17 P1 H10 H11 CONECT P1 4 C18 O3 O2 C19 CONECT O3 2 P1 H12 CONECT O2 1 P1 CONECT C19 3 P1 C20 C24 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 BR1 C23 CONECT BR1 1 C22 CONECT C23 3 C22 C24 H15 CONECT C24 3 C19 C23 H16 CONECT N2 3 C25 C26 H17 CONECT C26 4 N2 C30 C27 H18 CONECT C30 3 C26 O7 N3 CONECT O7 1 C30 CONECT C27 4 C26 H19 H20 H21 CONECT N3 3 C30 C31 H22 CONECT C31 4 N3 C35 C32 H23 CONECT C35 3 C31 O10 N4 CONECT O10 1 C35 CONECT C32 4 C31 H24 H25 H26 CONECT N4 3 C35 H27 H28 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C14 CONECT H5 1 C11 CONECT H6 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 O3 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 N2 CONECT H18 1 C26 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 N3 CONECT H23 1 C31 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 N4 CONECT H28 1 N4 END HET R4C 65 HETSYN R4C RXP470C HETNAM R4C N-{(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[( HETNAM 2 R4C 3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-a HETNAM 3 R4C laninamide FORMUL R4C C25 H28 Br1 N4 O6 P1 RESIDUE R4K 30 CONECT C50 3 C51 C55 C29 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C50 C54 N31 CONECT N31 3 C55 C32 H31 CONECT C32 3 N31 O33 C29 CONECT O33 1 C32 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA O34 C29 HB2 CONECT O34 2 CB H34 CONECT C29 4 C50 C32 CB O30 CONECT O30 2 C29 H30 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H31 1 N31 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT H34 1 O34 CONECT H30 1 O30 CONECT H54 1 C54 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET R4K 30 HETNAM R4K (2S,3R)-2-azanyl-3-hydroxy-3-[(3S)-3-hydroxy-2-oxo-1H-i HETNAM 2 R4K ndol-3-yl]propanoic acid FORMUL R4K C11 H12 N2 O5 RESIDUE R4L 90 CONECT CAP 4 CAN CBO HAP1 HAP2 CONECT CAN 4 CAP CAO HAN1 HAN2 CONECT CAO 4 CAN CAQ HAO1 HAO2 CONECT CAQ 4 CAO CBO HAQ1 HAQ2 CONECT CBO 4 CAP CAQ NBT HBO CONECT NBT 3 CBO CBK C4 CONECT CBK 3 NBT CAK CBJ CONECT CAK 3 CBK CAG HAK CONECT CAG 3 CAK CAF HAG CONECT CAF 3 CAG CAJ HAF CONECT CAJ 3 CAF CBJ HAJ CONECT CBJ 3 CBK CAJ CBI CONECT CBI 3 CBJ OAE NBS CONECT OAE 1 CBI CONECT NBS 3 CBI CAC C5 CONECT CAC 4 NBS HAC1 HAC2 HAC3 CONECT C5 3 NBS C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C4 3 NBT C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 NBB CONECT NBB 3 C2 CBF HBB CONECT CBF 3 NBB CBH CAI CONECT CBH 3 CBF CAM OBC CONECT CAM 3 CBH CBE HAM CONECT OBC 2 CBH CAA CONECT CAA 4 OBC HAA1 HAA2 HAA3 CONECT CAI 3 CBF CAH HAI CONECT CAH 3 CAI CBE HAH CONECT CBE 3 CAM CAH CBD CONECT CBD 3 CBE OAD NBQ CONECT OAD 1 CBD CONECT NBQ 3 CBD CAU CAT CONECT CAU 4 NBQ CAS HAU1 HAU2 CONECT CAS 4 CAU CBN HAS1 HAS2 CONECT CAT 4 NBQ CAR HAT1 HAT2 CONECT CAR 4 CAT CBN HAR1 HAR2 CONECT CBN 4 CAS CAR NBR HBN CONECT NBR 3 CBN CAX CAY CONECT CAX 4 NBR CAV HAX1 HAX2 CONECT CAV 4 CAX NBP HAV1 HAV2 CONECT NBP 3 CAV CAB CAW CONECT CAB 4 NBP HAB1 HAB2 HAB3 CONECT CAW 4 NBP CAY HAW1 HAW2 CONECT CAY 4 NBR CAW HAY1 HAY2 CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HBO 1 CBO CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT H6 1 C6 CONECT HBB 1 NBB CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAH 1 CAH CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBN 1 CBN CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAW1 1 CAW CONECT HAW2 1 CAW END HET R4L 90 HETNAM R4L 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1- HETNAM 2 R4L yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrim HETNAM 3 R4L ido[4,5-b][1,4]benzodiazepin-6-one FORMUL R4L C35 H44 N8 O3 RESIDUE R4M 49 CONECT C2' 4 C1' C7 H1 H2 CONECT C1' 4 C2' C18 H3 H4 CONECT C18 4 C1' C4' C5 H5 CONECT C4' 4 C18 H6 H7 H8 CONECT C5 3 C18 C4 C6 CONECT C4 3 C5 C3 H9 CONECT C3 3 C4 C2 H10 CONECT C2 3 C3 C1 H11 CONECT C1 3 C2 C6 H12 CONECT C6 3 C5 C1 C7 CONECT C7 3 C2' C6 C8 CONECT C8 3 C7 C9 H13 CONECT C9 3 C8 C19 C10 CONECT C19 4 C9 H14 H15 H16 CONECT C10 3 C9 C11 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C12 4 C11 C13 H20 H21 CONECT C13 3 C12 C20 C14 CONECT C20 4 C13 H22 H23 H24 CONECT C14 3 C13 C15 H25 CONECT C15 3 C14 O1 O2 CONECT O1 1 C15 CONECT O2 2 C15 H26 CONECT H1 1 C2' CONECT H2 1 C2' CONECT H3 1 C1' CONECT H4 1 C1' CONECT H5 1 C18 CONECT H6 1 C4' CONECT H7 1 C4' CONECT H8 1 C4' CONECT H9 1 C4 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 C1 CONECT H13 1 C8 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C20 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C14 CONECT H26 1 O2 END HET R4M 49 HETNAM R4M (2E,6Z,8E)-3,7-dimethyl-8-[(4R)-4-methyl-3,4-dihydronap HETNAM 2 R4M hthalen-1(2H)-ylidene]octa-2,6-dienoic acid FORMUL R4M C21 H26 O2 RESIDUE R51 25 CONECT C2 3 C4 O1 H2 CONECT C5 4 O13 C6 C4 H5 CONECT O13 2 C5 H13 CONECT C6 4 C5 O14 C7 H6 CONECT O14 2 C6 H14 CONECT C7 4 C6 O8 H7C1 H7C2 CONECT O8 2 C7 P9 CONECT P9 4 O8 O12 O11 O10 CONECT O12 2 P9 H12 CONECT O11 2 P9 H11 CONECT O10 1 P9 CONECT O4 2 C4 HA CONECT C4 4 C2 C5 O4 H4 CONECT O1 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 O13 CONECT H6 1 C6 CONECT H14 1 O14 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H12 1 O12 CONECT HA 1 O4 CONECT H2 1 C2 CONECT H11 1 O11 END HET R51 25 HETNAM R51 5-O-phosphono-D-ribose FORMUL R51 C5 H11 O8 P1 RESIDUE R52 25 CONECT O2 1 C1 CONECT C1 3 O2 C4 HC CONECT O3 2 C4 H3 CONECT C3 4 O4 C2 C4 HA CONECT O4 2 C3 HB CONECT C2 4 C3 O5 C5 H2 CONECT O5 2 C2 H5 CONECT C5 4 C2 O6 H5C1 H5C2 CONECT C4 4 C1 O3 C3 H4 CONECT O6 2 C5 P1 CONECT P1 4 O6 O9 O7 O8 CONECT O9 1 P1 CONECT O7 2 P1 H7 CONECT O8 2 P1 H8 CONECT H4 1 C4 CONECT H3 1 O3 CONECT HA 1 C3 CONECT HB 1 O4 CONECT H2 1 C2 CONECT H5 1 O5 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7 1 O7 CONECT H8 1 O8 CONECT HC 1 C1 END HET R52 25 HETNAM R52 5-O-phosphono-D-ribose FORMUL R52 C5 H11 O8 P1 RESIDUE R55 81 CONECT O22 1 C21 CONECT C21 3 O22 C14 N23 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N23 3 C21 C31 H23 CONECT C31 4 N23 C32 C37 H31 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C31 C36 N41 H37 CONECT N41 3 C37 C42 H41 CONECT C42 3 N41 O43 C51 CONECT O43 1 C42 CONECT C51 3 C42 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C56 3 C51 C55 H56 CONECT C55 3 C56 C54 H55 CONECT C54 3 C53 C55 C61 CONECT C61 3 C54 O62 C71 CONECT O62 1 C61 CONECT C71 3 C61 C72 C76 CONECT C72 3 C71 O99 C73 CONECT O99 2 C72 H99 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 C76 N91 CONECT C76 3 C71 C75 H76 CONECT N91 3 C75 C92 C96 CONECT C92 4 N91 C93 H921 H922 CONECT C93 4 C92 C94 H931 H932 CONECT C94 4 C93 C97 C98 C95 CONECT C97 4 C94 H971 H972 H973 CONECT C98 4 C94 H981 H982 H983 CONECT C95 4 C94 C96 H951 H952 CONECT C96 4 N91 C95 H961 H962 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H23 1 N23 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H41 1 N41 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H99 1 O99 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H961 1 C96 CONECT H962 1 C96 END HET R55 81 HETNAM R55 N-[4-({4-[5-(4,4-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZO HETNAM 2 R55 YL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE FORMUL R55 C33 H39 N5 O4 RESIDUE R56 59 CONECT C1 3 C3 C10 H1 CONECT C3 3 C1 C5 H3 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C10 H8 CONECT C10 3 C1 C8 H10 CONECT C12 4 C7 S15 H121 H122 CONECT S15 4 C12 O16 O17 N18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT N18 3 S15 C20 HNI CONECT C20 4 N18 C22 C30 H20 CONECT C22 3 C20 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 C37 CONECT C25 4 N24 C27 S33 H25 CONECT C27 4 C25 C30 H271 H272 CONECT C30 4 C20 C27 H301 H302 CONECT S33 2 C25 C34 CONECT C34 4 S33 C37 H341 H342 CONECT C37 4 N24 C34 C39 H37 CONECT C39 3 C37 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C43 HN CONECT C43 4 N41 C46 H431 H432 CONECT C46 4 C43 C49 H461 H462 CONECT C49 4 C46 N52 H491 H492 CONECT N52 3 C49 C54 HN2 CONECT C54 3 N52 N55 N58 CONECT N55 3 C54 HN51 HN52 CONECT N58 2 C54 HN8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HNI 1 N18 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H37 1 C37 CONECT HN 1 N41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H491 1 C49 CONECT H492 1 C49 CONECT HN2 1 N52 CONECT HN51 1 N55 CONECT HN52 1 N55 CONECT HN8 1 N58 END HET R56 59 HETNAM R56 5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3 HETNAM 2 R56 ,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AM HETNAM 3 R56 IDE FORMUL R56 C19 H28 N6 O4 S2 RESIDUE R57 41 CONECT FAU 1 CAU CONECT CAU 3 FAU CAV CAT CONECT CAV 3 CAU OAW CAY CONECT OAW 2 CAV CAX CONECT CAX 4 OAW H1 H2 H3 CONECT CAY 3 CAV CAZ H4 CONECT CAZ 3 CAY CAS H5 CONECT CAT 3 CAU CAS H6 CONECT CAS 3 CAZ CAT CAR CONECT CAR 4 CAS NAQ H7 H8 CONECT NAQ 3 CAR CAP H9 CONECT CAP 3 NAQ CAC NAO CONECT CAC 3 CAP CAB NAD CONECT CAB 3 CAC OAA OBA CONECT OAA 2 CAB H10 CONECT OBA 1 CAB CONECT NAD 2 CAC CAE CONECT CAE 3 NAD CAF CAN CONECT CAF 3 CAE CAG H11 CONECT CAG 3 CAF CAH H12 CONECT NAO 2 CAP CAN CONECT CAN 3 CAE NAO CAM CONECT CAM 3 CAN CAH H13 CONECT CAH 3 CAG CAM CAI CONECT CAI 4 CAH FAJ FAK FAL CONECT FAJ 1 CAI CONECT FAK 1 CAI CONECT FAL 1 CAI CONECT H1 1 CAX CONECT H2 1 CAX CONECT H3 1 CAX CONECT H4 1 CAY CONECT H5 1 CAZ CONECT H6 1 CAT CONECT H7 1 CAR CONECT H8 1 CAR CONECT H9 1 NAQ CONECT H10 1 OAA CONECT H11 1 CAF CONECT H12 1 CAG CONECT H13 1 CAM END HET R57 41 HETNAM R57 3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl) HETNAM 2 R57 quinoxaline-2-carboxylic acid FORMUL R57 C18 H13 F4 N3 O3 RESIDUE R58 44 CONECT FAL 1 CAI CONECT CAI 4 FAL FAJ FAK CAH CONECT FAJ 1 CAI CONECT FAK 1 CAI CONECT CAH 3 CAI CAG CAM CONECT CAG 3 CAH CAF H1 CONECT CAF 3 CAG CAE H2 CONECT CAM 3 CAH CAN H3 CONECT CAN 3 CAM CAE NAO CONECT CAE 3 CAF CAN NAD CONECT NAD 2 CAE CAC CONECT CAC 3 NAD CAB CAP CONECT CAB 3 CAC OBA OAA CONECT OBA 1 CAB CONECT OAA 2 CAB H4 CONECT NAO 2 CAN CAP CONECT CAP 3 CAC NAO NAQ CONECT NAQ 3 CAP CAR H5 CONECT CAR 4 NAQ CAS H6 H7 CONECT CAS 3 CAR CAT CAZ CONECT CAT 3 CAS CAU H8 CONECT CAU 3 CAT CAV H9 CONECT CAZ 3 CAS CAY H10 CONECT CAY 3 CAZ CAV H11 CONECT CAV 3 CAU CAY OAW CONECT OAW 2 CAV CAX CONECT CAX 4 OAW CAX3 H12 H13 CONECT CAX3 4 CAX H14 H15 H16 CONECT H1 1 CAG CONECT H2 1 CAF CONECT H3 1 CAM CONECT H4 1 OAA CONECT H5 1 NAQ CONECT H6 1 CAR CONECT H7 1 CAR CONECT H8 1 CAT CONECT H9 1 CAU CONECT H10 1 CAZ CONECT H11 1 CAY CONECT H12 1 CAX CONECT H13 1 CAX CONECT H14 1 CAX3 CONECT H15 1 CAX3 CONECT H16 1 CAX3 END HET R58 44 HETNAM R58 3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxalin HETNAM 2 R58 e-2-carboxylic acid FORMUL R58 C19 H16 F3 N3 O3 RESIDUE R5A 115 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL51 HL52 CONECT CL3 4 CL4 CL2 HL41 HL42 CONECT CL2 4 CL3 CL1 HL31 HL32 CONECT CL1 4 CL2 CL0 HL21 HL22 CONECT CL0 4 CL1 CAG HL11 HL12 CONECT CAK 3 CAJ CAB CA0 CONECT CAJ 3 CAK CAI HAI CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CAI 3 CAJ CAH HAJ CONECT CAG 3 CL0 CAH CAF CONECT CA0 3 CAK CAM HAG CONECT CAF 3 CAG CAE HAM CONECT CAE 3 CAF NAD HAN CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 3 NAA CAM HAE CONECT CAM 3 CA0 CAN HAF CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HBB HCK1 CONECT CCJ 4 CCK CCI HBC HCJ1 CONECT CCI 3 CCJ CCH HBD CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HBE CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HBH HCE1 CONECT CCD 4 CCE CCC HBI HCD1 CONECT CCC 4 CCD CCB HBJ HCC1 CONECT CCB 4 CCC NCA HBK HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HCB HBK1 CONECT CBJ 4 CBK CBI HCC HBJ1 CONECT CBI 4 CBJ CBH HCD HBI1 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HCE HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HCH HBE1 CONECT CBD 4 CBE CBC HCI HBD1 CONECT CBC 4 CBD CBB HCJ HBC1 CONECT CBB 4 CBC NBA HCK HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL51 1 CL4 CONECT HL52 1 CL4 CONECT HL41 1 CL3 CONECT HL42 1 CL3 CONECT HL31 1 CL2 CONECT HL32 1 CL2 CONECT HL21 1 CL1 CONECT HL22 1 CL1 CONECT HL11 1 CL0 CONECT HL12 1 CL0 CONECT HAI 1 CAJ CONECT HAJ 1 CAI CONECT HAG 1 CA0 CONECT HAM 1 CAF CONECT HAN 1 CAE CONECT HAE 1 CAN CONECT HAF 1 CAM CONECT HBB 1 CCK CONECT HCK1 1 CCK CONECT HBC 1 CCJ CONECT HCJ1 1 CCJ CONECT HBD 1 CCI CONECT HCG 1 CCG CONECT HBE 1 CCH CONECT HCF 1 CCF CONECT HBH 1 CCE CONECT HCE1 1 CCE CONECT HBI 1 CCD CONECT HCD1 1 CCD CONECT HBJ 1 CCC CONECT HCC1 1 CCC CONECT HBK 1 CCB CONECT HCB1 1 CCB CONECT HCB 1 CBK CONECT HBK1 1 CBK CONECT HCC 1 CBJ CONECT HBJ1 1 CBJ CONECT HCD 1 CBI CONECT HBI1 1 CBI CONECT HBG 1 CBG CONECT HCE 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HCH 1 CBE CONECT HBE1 1 CBE CONECT HCI 1 CBD CONECT HBD1 1 CBD CONECT HCJ 1 CBC CONECT HBC1 1 CBC CONECT HCK 1 CBB CONECT HBB1 1 CBB END HET R5A 115 HETSYN R5A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 R5A {[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~, HETSYN 3 R5A N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM R5A RUTHENIUM WIRE, 5 CARBON LINKER FORMUL R5A C45 H61 N7 O1 Ru1 RESIDUE R5B 115 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL51 HL52 CONECT CL3 4 CL4 CL2 HL41 HL42 CONECT CL2 4 CL3 CL1 HL31 HL32 CONECT CL1 4 CL2 CL0 HL21 HL22 CONECT CL0 4 CL1 CAG HL11 HL12 CONECT CAK 3 CAJ CAB CA0 CONECT CAJ 3 CAK CAI HAI CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CAI 3 CAJ CAH HAJ CONECT CAG 3 CL0 CAH CAF CONECT CA0 3 CAK CAM HAG CONECT CAF 3 CAG CAE HAM CONECT CAE 3 CAF NAD HAN CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 3 NAA CAM HAE CONECT CAM 3 CA0 CAN HAF CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HBB HCK1 CONECT CCJ 4 CCK CCI HBC HCJ1 CONECT CCI 3 CCJ CCH HBD CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HBE CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HBH HCE1 CONECT CCD 4 CCE CCC HBI HCD1 CONECT CCC 4 CCD CCB HBJ HCC1 CONECT CCB 4 CCC NCA HBK HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HCB HBK1 CONECT CBJ 4 CBK CBI HCC HBJ1 CONECT CBI 4 CBJ CBH HCD HBI1 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HCE HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HCH HBE1 CONECT CBD 4 CBE CBC HCI HBD1 CONECT CBC 4 CBD CBB HCJ HBC1 CONECT CBB 4 CBC NBA HCK HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL51 1 CL4 CONECT HL52 1 CL4 CONECT HL41 1 CL3 CONECT HL42 1 CL3 CONECT HL31 1 CL2 CONECT HL32 1 CL2 CONECT HL21 1 CL1 CONECT HL22 1 CL1 CONECT HL11 1 CL0 CONECT HL12 1 CL0 CONECT HAI 1 CAJ CONECT HAJ 1 CAI CONECT HAG 1 CA0 CONECT HAM 1 CAF CONECT HAN 1 CAE CONECT HAE 1 CAN CONECT HAF 1 CAM CONECT HBB 1 CCK CONECT HCK1 1 CCK CONECT HBC 1 CCJ CONECT HCJ1 1 CCJ CONECT HBD 1 CCI CONECT HCG 1 CCG CONECT HBE 1 CCH CONECT HCF 1 CCF CONECT HBH 1 CCE CONECT HCE1 1 CCE CONECT HBI 1 CCD CONECT HCD1 1 CCD CONECT HBJ 1 CCC CONECT HCC1 1 CCC CONECT HBK 1 CCB CONECT HCB1 1 CCB CONECT HCB 1 CBK CONECT HBK1 1 CBK CONECT HCC 1 CBJ CONECT HBJ1 1 CBJ CONECT HCD 1 CBI CONECT HBI1 1 CBI CONECT HBG 1 CBG CONECT HCE 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HCH 1 CBE CONECT HBE1 1 CBE CONECT HCI 1 CBD CONECT HBD1 1 CBD CONECT HCJ 1 CBC CONECT HBC1 1 CBC CONECT HCK 1 CBB CONECT HBB1 1 CBB END HET R5B 115 HETSYN R5B BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 R5B {[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~, HETSYN 3 R5B N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM R5B RUTHENIUM WIRE WC5 FORMUL R5B C45 H61 N7 O1 Ru1 RESIDUE R5P 25 CONECT C1 3 O1 C2 H11 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 P CONECT P 4 O5 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H11 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET R5P 25 HETNAM R5P RIBOSE-5-PHOSPHATE FORMUL R5P C5 H11 O8 P1 RESIDUE R5T 44 CONECT CAA 4 CAX H1 H2 H3 CONECT CAX 4 CAA CAB CAC OAQ CONECT CAB 4 CAX H4 H5 H6 CONECT CAC 4 CAX H7 H8 H9 CONECT OAQ 2 CAX CAR CONECT CAR 3 OAQ OAD N CONECT OAD 1 CAR CONECT N 3 CAR CA H10 CONECT CA 4 N C CAT H11 CONECT C 3 CA O NAO CONECT O 1 C CONECT NAO 3 C OAF H12 CONECT OAF 2 NAO H13 CONECT CAT 3 CA CAJ CAI CONECT CAJ 3 CAT CAL H14 CONECT CAL 3 CAJ CAU H15 CONECT CAI 3 CAT CAK H16 CONECT CAK 3 CAI CAU H17 CONECT CAU 3 CAL CAK NAW CONECT NAW 3 CAU NAN CAM CONECT NAN 2 NAW CAH CONECT CAH 3 NAN CAG H18 CONECT CAG 3 CAH CAM H19 CONECT CAM 3 NAW CAG H20 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 N CONECT H11 1 CA CONECT H12 1 NAO CONECT H13 1 OAF CONECT H14 1 CAJ CONECT H15 1 CAL CONECT H16 1 CAI CONECT H17 1 CAK CONECT H18 1 CAH CONECT H19 1 CAG CONECT H20 1 CAM END HET R5T 44 HETNAM R5T tert-butyl {(1S)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazo HETNAM 2 R5T l-1-yl)phenyl]ethyl}carbamate FORMUL R5T C16 H20 N4 O4 RESIDUE R5V 43 CONECT CAA 4 CAB H1 H2 H3 CONECT CAB 4 CAA CAC CAD CAE CONECT CAC 4 CAB H4 H5 H6 CONECT CAD 4 CAB H7 H8 H9 CONECT CAE 3 CAB OAF N CONECT OAF 1 CAE CONECT N 3 CAE CA H10 CONECT CA 4 N C CAM H11 CONECT C 3 CA O NAK CONECT O 1 C CONECT NAK 3 C OAL H12 CONECT OAL 2 NAK H13 CONECT CAM 3 CA CAW CAN CONECT CAW 3 CAM CAV H14 CONECT CAV 3 CAW CAP H15 CONECT CAN 3 CAM CAO H16 CONECT CAO 3 CAN CAP H17 CONECT CAP 3 CAV CAO NAQ CONECT NAQ 3 CAP NAU CAR CONECT NAU 2 NAQ CAT CONECT CAT 3 NAU CAS H18 CONECT CAS 3 CAT CAR H19 CONECT CAR 3 NAQ CAS H20 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAD CONECT H10 1 N CONECT H11 1 CA CONECT H12 1 NAK CONECT H13 1 OAL CONECT H14 1 CAW CONECT H15 1 CAV CONECT H16 1 CAN CONECT H17 1 CAO CONECT H18 1 CAT CONECT H19 1 CAS CONECT H20 1 CAR END HET R5V 43 HETNAM R5V N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)ph HETNAM 2 R5V enyl]ethyl}-2,2-dimethylpropanamide FORMUL R5V C16 H20 N4 O3 RESIDUE R5X 43 CONECT C10 3 C09 C11 H1 CONECT C21 3 C22 C19 H2 CONECT C22 3 C21 C23 N26 CONECT C24 3 C23 C25 H3 CONECT C01 3 C02 C06 H4 CONECT C02 3 C01 C03 H5 CONECT C03 3 C02 C04 C12 CONECT C04 3 C03 C05 H6 CONECT C05 3 C04 C06 H7 CONECT C06 3 C01 C05 N07 CONECT N07 3 C06 N08 C11 CONECT N08 2 N07 C09 CONECT C09 3 C10 N08 H8 CONECT C11 3 C10 N07 H9 CONECT C12 4 C03 N13 C14 H10 CONECT N13 3 C12 C18 H11 CONECT C14 3 C12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 O17 H12 CONECT O17 2 N16 H13 CONECT C18 3 N13 C19 O20 CONECT C19 3 C21 C18 C25 CONECT O20 1 C18 CONECT C23 3 C22 C24 H14 CONECT C25 3 C24 C19 H15 CONECT N26 3 C22 H16 H17 CONECT H1 1 C10 CONECT H2 1 C21 CONECT H3 1 C24 CONECT H4 1 C01 CONECT H5 1 C02 CONECT H6 1 C04 CONECT H7 1 C05 CONECT H8 1 C09 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 N13 CONECT H12 1 N16 CONECT H13 1 O17 CONECT H14 1 C23 CONECT H15 1 C25 CONECT H16 1 N26 CONECT H17 1 N26 END HET R5X 43 HETNAM R5X 3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol HETNAM 2 R5X -1-yl)phenyl]ethyl}benzamide FORMUL R5X C18 H17 N5 O3 RESIDUE R64 54 CONECT O1 2 C2 C9 CONECT C2 3 O1 C3 C10 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 O1 C4 C8 CONECT C10 3 C2 O30 C31 CONECT O30 1 C10 CONECT C31 3 C10 N32 N35 CONECT N32 3 C31 C30 C33 CONECT C30 4 N32 H301 H302 H303 CONECT C33 3 N32 C34 HC33 CONECT C34 3 C33 N35 HC34 CONECT N35 2 C31 C34 CONECT C11 4 C3 H111 H112 H113 CONECT O12 2 C5 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 HC19 CONECT C20 3 C19 C21 HC20 CONECT C21 3 C20 N22 HC21 CONECT N22 2 C21 C23 CONECT C23 3 C18 N22 HC23 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HC33 1 C33 CONECT HC34 1 C34 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HC19 1 C19 CONECT HC20 1 C20 CONECT HC21 1 C21 CONECT HC23 1 C23 END HET R64 54 HETNAM R64 (1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3- HETNAM 2 R64 YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE FORMUL R64 C23 H24 N4 O3 RESIDUE R68 81 CONECT O22 1 C21 CONECT C21 3 O22 C14 N23 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N23 3 C21 C31 H23 CONECT C31 4 N23 C32 C37 H31 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C31 C36 N41 H37 CONECT N41 3 C37 C42 H41 CONECT C42 3 N41 O43 C51 CONECT O43 1 C42 CONECT C51 3 C42 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C56 3 C51 C55 H56 CONECT C55 3 C56 C54 H55 CONECT C54 3 C53 C55 C61 CONECT C61 3 C54 O62 C71 CONECT O62 1 C61 CONECT C71 3 C61 C72 C76 CONECT C72 3 C71 O82 C73 CONECT O82 2 C72 H82 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 C76 C91 CONECT C76 3 C71 C75 F89 CONECT F89 1 C76 CONECT C91 4 C75 C92 N96 H91 CONECT C92 4 C91 C97 C98 C93 CONECT C97 4 C92 H971 H972 H973 CONECT C98 4 C92 H981 H982 H983 CONECT C93 4 C92 C94 H931 H932 CONECT C94 4 C93 C95 H941 H942 CONECT C95 4 C94 N96 H951 H952 CONECT N96 3 C91 C95 H96 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H23 1 N23 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H41 1 N41 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H82 1 O82 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H91 1 C91 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H96 1 N96 END HET R68 81 HETNAM R68 N-{4-[(4-{3-[(2R)-3,3-DIMETHYLPIPERIDIN-2-YL]-2-FLUORO- HETNAM 2 R68 6-HYDROXYBENZOYL}BENZOYL)AMINO]AZEPAN-3-YL}ISONICOTINAM HETNAM 3 R68 IDE FORMUL R68 C33 H38 F1 N5 O4 RESIDUE R69 68 CONECT O22 1 C21 CONECT C21 3 O22 C14 N23 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N23 3 C21 C31 H23 CONECT C31 4 N23 C32 C37 H31 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C31 C36 N41 H37 CONECT N41 3 C37 C42 H41 CONECT C42 3 N41 O43 C51 CONECT O43 1 C42 CONECT C51 3 C42 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C56 3 C51 C55 H56 CONECT C55 3 C56 C54 H55 CONECT C54 3 C53 C55 C61 CONECT C61 3 C54 O62 C71 CONECT O62 1 C61 CONECT C71 3 C61 C72 C76 CONECT C72 3 C71 O92 C73 CONECT O92 2 C72 H92 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C76 3 C71 C75 H76 CONECT C75 3 C74 C76 N95 CONECT N95 3 C75 C98 C99 CONECT C98 4 N95 H981 H982 H983 CONECT C99 4 N95 H991 H992 H993 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H23 1 N23 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H41 1 N41 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H92 1 O92 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H991 1 C99 CONECT H992 1 C99 CONECT H993 1 C99 END HET R69 68 HETNAM R69 N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}AM HETNAM 2 R69 INO)AZEPAN-3-YL]ISONICOTINAMIDE FORMUL R69 C28 H31 N5 O4 RESIDUE R6A 118 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL61 HL62 CONECT CL3 4 CL4 CL2 HL51 HL52 CONECT CL2 4 CL3 CL1 HL41 HL42 CONECT CL1 4 CL2 CL0 HL31 HL32 CONECT CAK 3 CAJ CAB CA0 CONECT CAJ 3 CAK CAI HAJ CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CA0 3 CAK CAM CL5 CONECT CAI 3 CAJ CAH HAI CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 3 NAA CAM HAN CONECT CAM 3 CA0 CAN HAM CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HCK HCK1 CONECT CCJ 4 CCK CCI HCJ HCJ1 CONECT CCI 3 CCJ CCH HCI CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HCH CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HCE HCE1 CONECT CCD 4 CCE CCC HCD HCD1 CONECT CCC 4 CCD CCB HCC HCC1 CONECT CCB 4 CCC NCA HCB HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HBK HBK1 CONECT CL0 4 CL1 CL5 HL21 HL22 CONECT CBJ 4 CBK CBI HBJ HBJ1 CONECT CBI 4 CBJ CBH HBI HBI1 CONECT CL5 4 CA0 CL0 HL11 HL12 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HBH HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HBE HBE1 CONECT CBD 4 CBE CBC HBD HBD1 CONECT CBC 4 CBD CBB HBC HBC1 CONECT CBB 4 CBC NBA HBB HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL61 1 CL4 CONECT HL62 1 CL4 CONECT HL51 1 CL3 CONECT HL52 1 CL3 CONECT HL41 1 CL2 CONECT HL42 1 CL2 CONECT HL31 1 CL1 CONECT HL32 1 CL1 CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HCK 1 CCK CONECT HCK1 1 CCK CONECT HCJ 1 CCJ CONECT HCJ1 1 CCJ CONECT HCI 1 CCI CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HCE1 1 CCE CONECT HCD 1 CCD CONECT HCD1 1 CCD CONECT HCC 1 CCC CONECT HCC1 1 CCC CONECT HCB 1 CCB CONECT HCB1 1 CCB CONECT HBK 1 CBK CONECT HBK1 1 CBK CONECT HL21 1 CL0 CONECT HL22 1 CL0 CONECT HBJ 1 CBJ CONECT HBJ1 1 CBJ CONECT HBI 1 CBI CONECT HBI1 1 CBI CONECT HL11 1 CL5 CONECT HL12 1 CL5 CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBE1 1 CBE CONECT HBD 1 CBD CONECT HBD1 1 CBD CONECT HBC 1 CBC CONECT HBC1 1 CBC CONECT HBB 1 CBB CONECT HBB1 1 CBB END HET R6A 118 HETSYN R6A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 R6A {[6-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~, HETSYN 3 R6A N~10~)HEXYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM R6A RUTHENIUM WIRE, 6 CARBON LINKER FORMUL R6A C46 H63 N7 O1 Ru1 RESIDUE R6C 51 CONECT OAP 2 CAQ HAP CONECT CAQ 4 OAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAK NAS HAR CONECT CAK 4 CAR CAI HAK1 HAK2 CONECT CAI 4 CAK HAI1 HAI2 HAI3 CONECT NAS 3 CAR CAT HAS CONECT CAT 3 NAS NAU NAL CONECT NAU 2 CAT CAV CONECT CAV 3 NAU NAW CAN CONECT NAW 3 CAV CAZ CAX CONECT CAZ 4 NAW CAY CBA HAZ CONECT CAY 4 CAZ HAY1 HAY2 HAY3 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT CAX 3 NAW NAO HAX CONECT CAN 3 CAV NAO CAM CONECT NAO 2 CAX CAN CONECT NAL 2 CAT CAM CONECT CAM 3 CAN NAL OAJ CONECT OAJ 2 CAM CAD CONECT CAD 4 OAJ CAE HAD1 HAD2 CONECT CAE 3 CAD CAG CAB CONECT CAG 3 CAE CAH HAG CONECT CAH 3 CAG CAF HAH CONECT CAF 3 CAH CAC HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAE CAC HAB CONECT HAP 1 OAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR 1 CAR CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HAS 1 NAS CONECT HAZ 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAX 1 CAX CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB END HET R6C 51 HETSYN R6C O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PUR HETSYN 2 R6C IN-2-YLAMINO)-BUTAN-1-OL HETNAM R6C (2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO} HETNAM 2 R6C BUTAN-1-OL FORMUL R6C C19 H25 N5 O2 RESIDUE R6G 82 CONECT C 4 O C28 HC1 HC2 CONECT O 2 C HO1 CONECT N 3 C6 C31 H CONECT N1 3 C11 C29 H1 CONECT C1 3 C2 C6 HA CONECT C2 3 C1 C3 O1 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C21 CONECT C6 3 N C1 C5 CONECT C7 3 C3 C8 C14 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 O1 C10 CONECT O1 2 C2 C9 CONECT C10 3 C9 C11 H10 CONECT C11 4 N1 C10 C12 H11 CONECT C12 3 C11 C13 C20 CONECT C13 3 C8 C12 H13 CONECT C14 3 C7 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C22 CONECT C20 4 C12 H201 H202 H203 CONECT C21 4 C5 H211 H212 H213 CONECT C22 3 C19 O2 O3 CONECT O2 2 C22 H2 CONECT O3 1 C22 CONECT C23 3 C17 O4 N2 CONECT O4 1 C23 CONECT N2 3 C23 C24 HB CONECT C24 4 N2 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C C27 H281 H282 CONECT C29 4 N1 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 N C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT HC1 1 C CONECT HC2 1 C CONECT H281 1 C28 CONECT H282 1 C28 CONECT H 1 N CONECT H311 1 C31 CONECT H312 1 C31 CONECT H1 1 N1 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HA 1 C1 CONECT H4 1 C4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H2 1 O2 CONECT HB 1 N2 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HO1 1 O CONECT H11 1 C11 END HET R6G 82 HETNAM R6G RHODAMINE 6G FORMUL R6G C33 H41 N3 O5 RESIDUE R71 55 CONECT C8 3 C7 C13 C9 CONECT C7 3 C8 O21 C1 CONECT O21 1 C7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 F22 C5 CONECT F22 1 C6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O14 C3 CONECT O14 2 C4 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N24 H201 H202 CONECT N24 3 C20 C27 C25 CONECT C27 4 N24 H271 H272 H273 CONECT C25 4 N24 C26 H251 H252 CONECT C26 3 C25 C29 H26 CONECT C29 3 C26 H291 H292 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 BR23 C10 CONECT BR23 1 C11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H5 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H9 1 C9 END HET R71 55 HETSYN R71 Ro 48-8071 HETNAM R71 [4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4 HETNAM 2 R71 -BROMOPHENYL)METHANONE FORMUL R71 C23 H27 Br1 F1 N1 O2 RESIDUE R77 46 CONECT O6 2 P4 H1 CONECT P4 4 O6 O5 O7 C1 CONECT O5 1 P4 CONECT O7 2 P4 H2 CONECT C1 4 P4 C2 H3 H4 CONECT C2 4 C1 C3 C13 H5 CONECT C3 4 C2 C8 H6 H7 CONECT C8 3 C3 N9 O12 CONECT N9 3 C8 O10 C11 CONECT O10 2 N9 H8 CONECT C11 4 N9 H9 H10 H11 CONECT O12 1 C8 CONECT C13 4 C2 C14 H12 H13 CONECT C14 4 C13 C15 H14 H15 CONECT C15 4 C14 C16 H16 H17 CONECT C16 4 C15 C17 H18 H19 CONECT C17 3 C16 C19 C18 CONECT C19 3 C17 C21 H20 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C20 H22 CONECT C20 3 C22 C18 H23 CONECT C18 3 C17 C20 H24 CONECT H1 1 O6 CONECT H2 1 O7 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 O10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C20 CONECT H24 1 C18 END HET R77 46 HETNAM R77 [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-6-phenylh HETNAM 2 R77 exyl]phosphonic acid FORMUL R77 C15 H24 N1 O5 P1 RESIDUE R78 77 CONECT N1 2 C4 C1 CONECT N3 3 C5 C8 C2 CONECT C4 3 N1 C3 H4 CONECT C5 4 N3 C6 C9 H5 CONECT C6 3 C5 O1 N4 CONECT C7 3 C20 C16 N5 CONECT C8 4 N3 C15 C12 H8 CONECT C10 4 C9 H10 H10A H10B CONECT C13 4 C14 C12 H13 H13A CONECT C15 4 C8 C14 H15 H15A CONECT C17 3 C18 C16 H17 CONECT C20 3 C7 C19 H20 CONECT C21 3 O2 N6 C18 CONECT C22 4 N6 C29 C23 H22 CONECT C24 4 N7 C23 H24 H24A CONECT C28 4 C29 N7 H28 H28A CONECT O2 1 C21 CONECT N6 3 C21 C22 HN6 CONECT C29 4 C22 C28 H29 H29A CONECT N7 3 C24 C28 C30 CONECT C30 4 N7 H30 H30A H30B CONECT C23 4 C22 C24 H23 H23A CONECT C18 3 C17 C21 C19 CONECT C16 3 C7 C17 O3 CONECT O3 2 C16 C31 CONECT C31 4 O3 H31 H31A H31B CONECT C19 3 C20 C18 H19 CONECT N5 3 C7 C1 HN5 CONECT C1 3 N1 N5 N2 CONECT N2 2 C1 C2 CONECT C2 3 N3 N2 C3 CONECT C14 4 C13 C15 H14 H14A CONECT C12 4 C8 C13 H12 H12A CONECT C9 4 C5 C10 H9 H9A CONECT O1 1 C6 CONECT N4 3 C6 C11 C3 CONECT C11 4 N4 H11 H11A H11B CONECT C3 3 C4 C2 N4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN6 1 N6 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H19 1 C19 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET R78 77 HETNAM R78 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-t HETNAM 2 R78 etrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpipe HETNAM 3 R78 ridin-4-yl)benzamide FORMUL R78 C28 H39 N7 O3 RESIDUE R79 55 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1E CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B O H6B1 H6B2 CONECT O 2 C6B C6C CONECT C6C 3 O C7C C5C CONECT C7C 3 C6C C7P H7C CONECT C7P 3 C7C S1C C3P CONECT S1C 2 C7P N2C CONECT N2C 2 S1C C3C CONECT C3C 3 N2C C3P C1D CONECT C3P 3 C7P C3C C4C CONECT C4C 3 C3P C5C H4C CONECT C5C 3 C6C C4C H5C CONECT C1D 3 C3C C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D BR27 CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT BR27 1 C4D CONECT C1E 4 N1 H1F1 H1F2 H1F3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H7C 1 C7C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H1F1 1 C1E CONECT H1F2 1 C1E CONECT H1F3 1 C1E END HET R79 55 HETNAM R79 N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HE HETNAM 2 R79 XYL)-N-METHYLPROP-2-EN-1-AMINE FORMUL R79 C23 H27 Br1 N2 O1 S1 RESIDUE R7A 34 CONECT SD 2 CE S1 CONECT CE 4 SD C3 H8 H9 CONECT C3 3 CE C2 C4 CONECT C2 4 C3 C9 C8 N1 CONECT C9 4 C2 H10 H11 H12 CONECT C8 4 C2 H13 H14 H15 CONECT C4 3 C3 BR4 C5 CONECT BR4 1 C4 CONECT C5 4 C4 C6 C7 N1 CONECT C6 4 C5 H16 H17 H18 CONECT C7 4 C5 H19 H20 H21 CONECT N1 3 C2 C5 O1 CONECT O1 1 N1 CONECT H8 1 CE CONECT H9 1 CE CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C7 CONECT H21 1 C7 CONECT S1 4 SD C10 O2 O3 CONECT C10 4 S1 H1 H2 H3 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C10 END HET R7A 34 HETNAM R7A S-[(4-bromo-1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-p HETNAM 2 R7A yrrol-3-yl)methyl] methanesulfonothioate FORMUL R7A C10 H17 Br1 N1 O3 S2 RESIDUE R7U 121 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL71 HL72 CONECT CL3 4 CL4 CL2 HL61 HL62 CONECT CL2 4 CL3 CL1 HL51 HL52 CONECT CL1 4 CL2 CL0 HL41 HL42 CONECT CAK 3 CAJ CAB CA0 CONECT CAJ 3 CAK CAI HAJ CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CA0 3 CAK CAM CL6 CONECT CAI 3 CAJ CAH HAI CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 3 NAA CAM HAN CONECT CAM 3 CA0 CAN HAM CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HCB HCK1 CONECT CCJ 4 CCK CCI HCC HCJ1 CONECT CCI 3 CCJ CCH HCD CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HCE CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HCH HCE1 CONECT CCD 4 CCE CCC HCI HCD1 CONECT CCC 4 CCD CCB HCJ HCC1 CONECT CCB 4 CCC NCA HCK HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HBB HBK1 CONECT CL0 4 CL1 CL5 HL31 HL32 CONECT CBJ 4 CBK CBI HBC HBJ1 CONECT CBI 4 CBJ CBH HBD HBI1 CONECT CL6 4 CA0 CL5 HL11 HL12 CONECT CL5 4 CL0 CL6 HL21 HL22 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HBE HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HBH HBE1 CONECT CBD 4 CBE CBC HBI HBD1 CONECT CBC 4 CBD CBB HBJ HBC1 CONECT CBB 4 CBC NBA HBK HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL71 1 CL4 CONECT HL72 1 CL4 CONECT HL61 1 CL3 CONECT HL62 1 CL3 CONECT HL51 1 CL2 CONECT HL52 1 CL2 CONECT HL41 1 CL1 CONECT HL42 1 CL1 CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HCB 1 CCK CONECT HCK1 1 CCK CONECT HCC 1 CCJ CONECT HCJ1 1 CCJ CONECT HCD 1 CCI CONECT HCG 1 CCG CONECT HCE 1 CCH CONECT HCF 1 CCF CONECT HCH 1 CCE CONECT HCE1 1 CCE CONECT HCI 1 CCD CONECT HCD1 1 CCD CONECT HCJ 1 CCC CONECT HCC1 1 CCC CONECT HCK 1 CCB CONECT HCB1 1 CCB CONECT HBB 1 CBK CONECT HBK1 1 CBK CONECT HL31 1 CL0 CONECT HL32 1 CL0 CONECT HBC 1 CBJ CONECT HBJ1 1 CBJ CONECT HBD 1 CBI CONECT HBI1 1 CBI CONECT HL11 1 CL6 CONECT HL12 1 CL6 CONECT HL21 1 CL5 CONECT HL22 1 CL5 CONECT HBG 1 CBG CONECT HBE 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HBH 1 CBE CONECT HBE1 1 CBE CONECT HBI 1 CBD CONECT HBD1 1 CBD CONECT HBJ 1 CBC CONECT HBC1 1 CBC CONECT HBK 1 CBB CONECT HBB1 1 CBB END HET R7U 121 HETSYN R7U BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 R7U {[7-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~, HETSYN 3 R7U N~10~)HEPTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM R7U RUTHENIUM WIRE, 7 CARBON LINKER FORMUL R7U C47 H65 N7 O1 Ru1 RESIDUE R82 49 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O6 C8 CONECT O6 2 C5 C7 CONECT C7 4 O6 H71C H72C H73C CONECT C8 3 C5 C9 S15 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 N11 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 H141 H142 H143 CONECT S15 4 C8 O16 O17 N18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT N18 3 S15 C19 C27 CONECT C19 4 N18 C20 C21 H19 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N18 C22 C26 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H9 1 C9 CONECT H11 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET R82 49 HETNAM R82 N-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol HETNAM 2 R82 -1-yl]sulfonyl}phenyl)acetamide FORMUL R82 C19 H22 N2 O5 S1 RESIDUE R83 60 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O6 C8 CONECT O6 2 C5 C7 CONECT C7 4 O6 H71C H72C H73C CONECT C8 3 C5 C9 S15 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 N11 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 H141 H142 H143 CONECT S15 4 C8 O16 O17 N18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT N18 3 S15 C19 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 N26 CONECT N26 3 C25 C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H9 1 C9 CONECT H11 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 END HET R83 60 HETNAM R83 N-{2,4-DIMETHOXY-5-[(2-PIPERIDIN-1-YLBENZYL)sulfamoyl]p HETNAM 2 R83 henyl}acetamide FORMUL R83 C22 H29 N3 O5 S1 RESIDUE R84 81 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O6 C8 CONECT O6 2 C5 C7 CONECT C7 4 O6 H71C H72C H73C CONECT C8 3 C5 C9 S19 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 N11 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 H18 CONECT S19 4 C8 O20 O21 N22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 S19 C23 H22 CONECT C23 4 N22 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 N30 CONECT N30 3 C29 C31 C44 CONECT C31 4 N30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 C43 H33 CONECT C34 4 C33 O35 H341 H342 CONECT O35 2 C34 C36 CONECT C36 3 O35 O37 C38 CONECT O37 1 C36 CONECT C38 4 C36 C39 H381 H382 CONECT C39 4 C38 C40 H391 H392 CONECT C40 3 C39 O41 O42 CONECT O41 1 C40 CONECT O42 2 C40 H42 CONECT C43 4 C33 C44 H431 H432 CONECT C44 4 N30 C43 H441 H442 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H9 1 C9 CONECT H11 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 O18 CONECT H22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H42 1 O42 END HET R84 81 HETNAM R84 4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethox HETNAM 2 R84 yphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]met HETNAM 3 R84 hoxy}-4-oxobutanoic acid FORMUL R84 C29 H37 N3 O11 S1 RESIDUE R86 72 CONECT C48 4 O47 H481 H482 H483 CONECT O47 2 C48 C44 CONECT C44 3 O47 C45 C43 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C41 H46 CONECT C43 3 C44 C42 H43 CONECT C42 3 C43 C41 H42 CONECT C41 3 C46 C42 C38 CONECT C38 4 C41 C37 H381 H382 CONECT C37 4 C38 N35 H371 H372 CONECT N35 3 C37 C33 HN35 CONECT C33 3 N35 O34 C32 CONECT O34 1 C33 CONECT C32 4 C33 C25 H321 H322 CONECT C25 4 C32 C26 N24 H25 CONECT C26 4 C25 N21 H261 H262 CONECT N24 3 C25 C27 C23 CONECT C27 3 N24 O28 C29 CONECT O28 1 C27 CONECT C29 4 C27 C31 C30 H29 CONECT C31 4 C29 H311 H312 H313 CONECT C30 4 C29 H301 H302 H303 CONECT C23 4 N24 C22 H231 H232 CONECT C22 4 C23 N21 H221 H222 CONECT N21 3 C26 C22 C13 CONECT C13 3 N21 N12 C14 CONECT N12 2 C13 C11 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C17 N16 CONECT C17 4 C15 H171 H172 H173 CONECT N16 2 C15 C11 CONECT C11 3 N12 N16 N3 CONECT N3 3 C11 C4 C2 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT HN35 1 N35 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET R86 72 HETNAM R86 2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL] HETNAM 2 R86 -1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)ETHY HETNAM 3 R86 L]ACETAMIDE FORMUL R86 C27 H35 N7 O3 RESIDUE R88 47 CONECT C1A 3 C1 C6A C2A CONECT C1 3 C1A O2 C1B CONECT O2 1 C1 CONECT C1B 3 C1 C6B C2B CONECT C6B 3 C1B C5B H6 CONECT C5B 3 C6B C4B H5 CONECT C4B 3 C5B C3B O1C CONECT C2C 4 C3C O1C H151 H152 CONECT C3C 3 C2C C4C H16 CONECT C4C 3 C3C C5C H17 CONECT C5C 4 C4C N1D H201 H202 CONECT N1D 3 C5C C1F C1E CONECT C1F 4 N1D H271 H272 H273 CONECT C1E 4 N1D C2E C3E H25 CONECT C2E 4 C1E C3E H261 H262 CONECT C3B 3 C4B C2B H3 CONECT C2B 3 C1B C3B H2 CONECT C6A 3 C1A C5A H13 CONECT C5A 3 C6A C4A H12 CONECT C4A 3 C5A BR23 C3A CONECT O1C 2 C4B C2C CONECT C3E 4 C1E C2E H3E1 H3E2 CONECT BR23 1 C4A CONECT C3A 3 C4A C2A H10 CONECT C2A 3 C1A C3A H9 CONECT H6 1 C6B CONECT H5 1 C5B CONECT H151 1 C2C CONECT H152 1 C2C CONECT H16 1 C3C CONECT H17 1 C4C CONECT H201 1 C5C CONECT H202 1 C5C CONECT H271 1 C1F CONECT H272 1 C1F CONECT H273 1 C1F CONECT H25 1 C1E CONECT H261 1 C2E CONECT H262 1 C2E CONECT H3 1 C3B CONECT H2 1 C2B CONECT H13 1 C6A CONECT H12 1 C5A CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H10 1 C3A CONECT H9 1 C2A END HET R88 47 HETNAM R88 (4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BU HETNAM 2 R88 T-2-ENYL}OXY)PHENYL]METHANONE FORMUL R88 C21 H22 Br1 N1 O2 RESIDUE R8D 40 CONECT CL28 1 C13 CONECT C13 3 CL28 C8 C12 CONECT C8 3 C13 O7 C9 CONECT O7 2 C8 C4 CONECT C4 3 O7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C25 C1 CONECT C25 2 C2 N26 CONECT N26 1 C25 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL27 C1 CONECT CL27 1 C6 CONECT C1 3 C2 C6 H1 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 O14 CONECT C9 3 C8 C10 H9 CONECT O14 2 C10 C15 CONECT C15 4 O14 C16 H15 H15A CONECT C16 3 C15 N20 C17 CONECT N20 2 C16 N19 CONECT N19 3 N20 C18 HN19 CONECT C18 3 N19 N24 C17 CONECT N24 2 C18 C23 CONECT C23 3 N24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C17 H21 CONECT C17 3 C16 C18 C21 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN19 1 N19 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 END HET R8D 40 HETNAM R8D 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylm HETNAM 2 R8D ethoxy)phenoxy]benzonitrile FORMUL R8D C20 H12 Cl2 N4 O2 RESIDUE R8E 42 CONECT CL29 1 C13 CONECT C13 3 CL29 C8 C12 CONECT C8 3 C13 O7 C9 CONECT O7 2 C8 C4 CONECT C4 3 O7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C26 C1 CONECT C26 2 C2 N27 CONECT N27 1 C26 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL28 C1 CONECT CL28 1 C6 CONECT C1 3 C2 C6 H1 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 O14 CONECT C9 3 C8 C10 H9 CONECT O14 2 C10 C15 CONECT C15 4 O14 C16 H15 H15A CONECT C16 3 C15 N20 C17 CONECT N20 2 C16 N19 CONECT N19 3 N20 C18 HN19 CONECT C18 3 N19 N24 C17 CONECT N24 2 C18 C23 CONECT C23 3 N24 N25 C22 CONECT N25 3 C23 HN25 HN2A CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C17 H21 CONECT C17 3 C16 C18 C21 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN19 1 N19 CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT H22 1 C22 CONECT H21 1 C21 END HET R8E 42 HETNAM R8E 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]- HETNAM 2 R8E 2-chlorophenoxy}-5-chlorobenzonitrile FORMUL R8E C20 H13 Cl2 N5 O2 RESIDUE R8G 134 CONECT CAA 4 NCA H1 H2 H3 CONECT CAB 4 NCB H4 H5 H6 CONECT CAC 4 NCC H7 H8 H9 CONECT CAD 4 NCD H10 H11 H12 CONECT OAE 1 CBQ CONECT OAF 1 CBR CONECT OAG 1 CBS CONECT OAH 1 CBT CONECT CAI 3 CBP CBU H13 CONECT CAJ 3 CBO CBV H14 CONECT CAK 4 CAO CAQ H15 H16 CONECT CAL 4 CAP CAR H17 H18 CONECT CAM 4 CAS CBK H19 H20 CONECT CAN 4 CAT CBL H21 H22 CONECT CAO 4 CAK NBM H23 H24 CONECT CAP 4 CAL NBN H25 H26 CONECT CAQ 4 CAK NCE H27 H28 CONECT CAR 4 CAL NCF H29 H30 CONECT CAS 4 CAM NCG H31 H32 CONECT CAT 4 CAN NCH H33 H34 CONECT CAU 4 CBC NCA H35 H36 CONECT CAV 4 CBD NCA H37 H38 CONECT CAW 4 CBE NCB H39 H40 CONECT CAX 4 CBF NCB H41 H42 CONECT CAY 4 CBG NCC H43 H44 CONECT CAZ 4 CBH NCC H45 H46 CONECT CBA 4 CBI NCD H47 H48 CONECT CBB 4 CBJ NCD H49 H50 CONECT CBC 4 CAU NCE H51 H52 CONECT CBD 4 CAV NCE H53 H54 CONECT CBE 4 CAW NCF H55 H56 CONECT CBF 4 CAX NCF H57 H58 CONECT CBG 4 CAY NCG H59 H60 CONECT CBH 4 CAZ NCG H61 H62 CONECT CBI 4 CBA NCH H63 H64 CONECT CBJ 4 CBB NCH H65 H66 CONECT CBK 4 CAM NCI H67 H68 CONECT CBL 4 CAN NCJ H69 H70 CONECT NBM 3 CAO CBO H71 CONECT NBN 3 CAP CBP H72 CONECT CBO 3 CAJ NBM CBW CONECT CBP 3 CAI NBN CBX CONECT CBQ 3 OAE CBU NCI CONECT CBR 3 OAF CBV NCJ CONECT CBS 3 OAG CBW NCI CONECT CBT 3 OAH CBX NCJ CONECT CBU 3 CAI CBQ CBY CONECT CBV 3 CAJ CBR CBZ CONECT CBW 3 CBO CBS CBY CONECT CBX 3 CBP CBT CBZ CONECT CBY 3 CBU CBW CBZ CONECT CBZ 3 CBV CBX CBY CONECT NCA 3 CAA CAU CAV CONECT NCB 3 CAB CAW CAX CONECT NCC 3 CAC CAY CAZ CONECT NCD 3 CAD CBA CBB CONECT NCE 3 CAQ CBC CBD CONECT NCF 3 CAR CBE CBF CONECT NCG 3 CAS CBG CBH CONECT NCH 3 CAT CBI CBJ CONECT NCI 3 CBK CBQ CBS CONECT NCJ 3 CBL CBR CBT CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAD CONECT H11 1 CAD CONECT H12 1 CAD CONECT H13 1 CAI CONECT H14 1 CAJ CONECT H15 1 CAK CONECT H16 1 CAK CONECT H17 1 CAL CONECT H18 1 CAL CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAN CONECT H22 1 CAN CONECT H23 1 CAO CONECT H24 1 CAO CONECT H25 1 CAP CONECT H26 1 CAP CONECT H27 1 CAQ CONECT H28 1 CAQ CONECT H29 1 CAR CONECT H30 1 CAR CONECT H31 1 CAS CONECT H32 1 CAS CONECT H33 1 CAT CONECT H34 1 CAT CONECT H35 1 CAU CONECT H36 1 CAU CONECT H37 1 CAV CONECT H38 1 CAV CONECT H39 1 CAW CONECT H40 1 CAW CONECT H41 1 CAX CONECT H42 1 CAX CONECT H43 1 CAY CONECT H44 1 CAY CONECT H45 1 CAZ CONECT H46 1 CAZ CONECT H47 1 CBA CONECT H48 1 CBA CONECT H49 1 CBB CONECT H50 1 CBB CONECT H51 1 CBC CONECT H52 1 CBC CONECT H53 1 CBD CONECT H54 1 CBD CONECT H55 1 CBE CONECT H56 1 CBE CONECT H57 1 CBF CONECT H58 1 CBF CONECT H59 1 CBG CONECT H60 1 CBG CONECT H61 1 CBH CONECT H62 1 CBH CONECT H63 1 CBI CONECT H64 1 CBI CONECT H65 1 CBJ CONECT H66 1 CBJ CONECT H67 1 CBK CONECT H68 1 CBK CONECT H69 1 CBL CONECT H70 1 CBL CONECT H71 1 NBM CONECT H72 1 NBN END HET R8G 134 HETNAM R8G 2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4 HETNAM 2 R8G -methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phena HETNAM 3 R8G nthroline-1,3,6,8(2H,7H)-tetrone FORMUL R8G C46 H72 N12 O4 RESIDUE R94 75 CONECT O62 1 C61 CONECT C61 3 O62 C71 C54 CONECT C71 3 C61 C72 C76 CONECT C72 3 C71 C73 O92 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 N91 C76 CONECT N91 3 C75 C92 C96 CONECT C92 4 N91 C93 H921 H922 CONECT C93 4 C92 C94 H931 H932 CONECT C94 4 C93 C95 H941 H942 CONECT C95 4 C94 C96 H951 H952 CONECT C96 4 N91 C95 H961 H962 CONECT C76 3 C71 C75 H76 CONECT O92 2 C72 H92 CONECT C54 3 C61 C55 C53 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C51 H56 CONECT C53 3 C54 C52 H53 CONECT C52 3 C53 C51 H52 CONECT C51 3 C56 C52 C42 CONECT C42 3 C51 O43 N41 CONECT O43 1 C42 CONECT N41 3 C42 C37 H41 CONECT C37 4 N41 C36 C31 H37 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 N33 H341 H342 CONECT N33 3 C34 C32 H33 CONECT C32 4 N33 C31 H321 H322 CONECT C31 4 C37 C32 N23 H31 CONECT N23 3 C31 C21 H23 CONECT C21 3 N23 O22 C14 CONECT O22 1 C21 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H961 1 C96 CONECT H962 1 C96 CONECT H76 1 C76 CONECT H92 1 O92 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H53 1 C53 CONECT H52 1 C52 CONECT H41 1 N41 CONECT H37 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H33 1 N33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H23 1 N23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 END HET R94 75 HETNAM R94 N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMI HETNAM 2 R94 NO}AZEPAN-3-YL)ISONICOTINAMIDE FORMUL R94 C31 H35 N5 O4 RESIDUE R96 81 CONECT O22 1 C21 CONECT C21 3 O22 C14 N23 CONECT C14 3 C21 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N23 3 C21 C31 H23 CONECT C31 4 N23 C32 C37 H31 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 C34 H33 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C31 C36 N41 H37 CONECT N41 3 C37 C42 H41 CONECT C42 3 N41 O43 C51 CONECT O43 1 C42 CONECT C51 3 C42 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C56 3 C51 C55 H56 CONECT C55 3 C56 C54 H55 CONECT C54 3 C53 C55 C61 CONECT C61 3 C54 O62 C71 CONECT O62 1 C61 CONECT C71 3 C61 C72 C76 CONECT C72 3 C71 O92 C73 CONECT O92 2 C72 H92 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C76 3 C71 C75 H76 CONECT C75 3 C74 C76 N91 CONECT N91 3 C75 C92 C96 CONECT C92 4 N91 C93 H921 H922 CONECT C93 4 C92 C94 H931 H932 CONECT C94 4 C93 C95 H941 H942 CONECT C95 4 C94 C97 C98 C96 CONECT C97 4 C95 H971 H972 H973 CONECT C98 4 C95 H981 H982 H983 CONECT C96 4 N91 C95 H961 H962 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H23 1 N23 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 N33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H41 1 N41 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H56 1 C56 CONECT H55 1 C55 CONECT H92 1 O92 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H961 1 C96 CONECT H962 1 C96 END HET R96 81 HETNAM R96 N-[4-({4-[5-(3,3-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZO HETNAM 2 R96 YL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE FORMUL R96 C33 H39 N5 O4 RESIDUE R99 54 CONECT C4 3 O9 C3 N5 CONECT O9 1 C4 CONECT C3 4 C4 O8 C2 H31 CONECT O8 2 C3 HO8 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O6 O7 CONECT O6 2 C1 HO6 CONECT O7 1 C1 CONECT N5 3 C4 C10 HN5 CONECT C10 4 N5 C11 C12 H101 CONECT C11 3 C10 O26 N20 CONECT O26 1 C11 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C19 3 C14 C18 H191 CONECT C16 3 C15 C17 H161 CONECT C18 3 C19 C17 H181 CONECT C17 3 C16 C18 H171 CONECT C25 4 C23 H251 H252 H253 CONECT C23 4 C25 C24 C22 H231 CONECT C24 4 C23 H241 H242 H243 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 N20 H211 H212 CONECT N20 3 C11 C21 H20 CONECT H31 1 C3 CONECT HO8 1 O8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO6 1 O6 CONECT HN5 1 N5 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H191 1 C19 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H171 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 N20 END HET R99 54 HETSYN R99 WRR-99 HETNAM R99 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-D-HOMOPHENYLALANYL-AM HETNAM 2 R99 INO-2-METHYLBUTANE FORMUL R99 C19 H28 N2 O5 RESIDUE R9A 127 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CL4 CONECT CL4 4 OL5 CL3 HL91 HL92 CONECT CL3 4 CL4 CL2 HL81 HL82 CONECT CL2 4 CL3 CL1 HL71 HL72 CONECT CL1 4 CL2 CL0 HL61 HL62 CONECT CAK 3 CAJ CAB CA0 CONECT CAJ 3 CAK CAI HAJ CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CA0 3 CAK CAM CL8 CONECT CAI 3 CAJ CAH HAI CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 3 NAA CAM HAN CONECT CAM 3 CA0 CAN HAM CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HCK HCK1 CONECT CCJ 4 CCK CCI HCJ HCJ1 CONECT CCI 3 CCJ CCH HCI CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HCH CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HCE HCE1 CONECT CCD 4 CCE CCC HCD HCD1 CONECT CCC 4 CCD CCB HCC HCC1 CONECT CCB 4 CCC NCA HCB HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HBK HBK1 CONECT CL0 4 CL1 CL5 HL51 HL52 CONECT CBJ 4 CBK CBI HBJ HBJ1 CONECT CBI 4 CBJ CBH HBI HBI1 CONECT CL6 4 CL7 CL5 HL31 HL32 CONECT CL7 4 CL6 CL8 HL21 HL22 CONECT CL5 4 CL0 CL6 HL41 HL42 CONECT CBG 4 NBL CBH CBF HBG CONECT CL8 4 CA0 CL7 HL11 HL12 CONECT CBH 4 CBI CBG HBH HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HBE HBE1 CONECT CBD 4 CBE CBC HBD HBD1 CONECT CBC 4 CBD CBB HBC HBC1 CONECT CBB 4 CBC NBA HBB HBB1 CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HL91 1 CL4 CONECT HL92 1 CL4 CONECT HL81 1 CL3 CONECT HL82 1 CL3 CONECT HL71 1 CL2 CONECT HL72 1 CL2 CONECT HL61 1 CL1 CONECT HL62 1 CL1 CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HCK 1 CCK CONECT HCK1 1 CCK CONECT HCJ 1 CCJ CONECT HCJ1 1 CCJ CONECT HCI 1 CCI CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HCE1 1 CCE CONECT HCD 1 CCD CONECT HCD1 1 CCD CONECT HCC 1 CCC CONECT HCC1 1 CCC CONECT HCB 1 CCB CONECT HCB1 1 CCB CONECT HBK 1 CBK CONECT HBK1 1 CBK CONECT HL51 1 CL0 CONECT HL52 1 CL0 CONECT HBJ 1 CBJ CONECT HBJ1 1 CBJ CONECT HBI 1 CBI CONECT HBI1 1 CBI CONECT HL31 1 CL6 CONECT HL32 1 CL6 CONECT HL21 1 CL7 CONECT HL22 1 CL7 CONECT HL41 1 CL5 CONECT HL42 1 CL5 CONECT HBG 1 CBG CONECT HL11 1 CL8 CONECT HL12 1 CL8 CONECT HBH 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBE1 1 CBE CONECT HBD 1 CBD CONECT HBD1 1 CBD CONECT HBC 1 CBC CONECT HBC1 1 CBC CONECT HBB 1 CBB CONECT HBB1 1 CBB END HET R9A 127 HETSYN R9A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 R9A {[9-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~, HETSYN 3 R9A N~10~)NONYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM R9A RUTHENIUM WIRE, 9 CARBON LINKER FORMUL R9A C49 H69 N7 O1 Ru1 RESIDUE R9B 62 CONECT C27 3 O28 C15 N29 CONECT O28 1 C27 CONECT C15 3 C27 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C20 H17 CONECT C20 3 C17 C19 N21 CONECT C19 3 C20 C18 C24 CONECT C18 3 C15 C19 H18 CONECT C24 3 C19 C23 O25 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 O26 N21 CONECT O26 1 C22 CONECT N21 3 C20 C22 H21 CONECT O25 2 C24 H25 CONECT N29 3 C27 C30 H29 CONECT C30 4 N29 C31 C33 H30 CONECT C31 3 C30 O32 N14 CONECT O32 1 C31 CONECT C33 4 C30 C34 H331 H332 CONECT C34 3 C33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C39 3 C34 C38 H39 CONECT C36 3 C35 C37 H36 CONECT C38 3 C39 C37 H38 CONECT C37 3 C36 C38 H37 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL5 CONECT C4 3 C3 C6 H4 CONECT CL5 1 C3 CONECT C6 3 C4 C7 C11 CONECT C7 3 C1 C6 N8 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 O12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C13 CONECT O12 1 C9 CONECT C13 4 C11 N14 H131 H132 CONECT N14 3 C31 C13 H14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H21 1 N21 CONECT H23 1 C23 CONECT H25 1 O25 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 N14 END HET R9B 62 HETNAM R9B N-[(1S)-1-benzyl-2-[(6-chloro-2-oxo-1H-quinolin-4-yl)me HETNAM 2 R9B thylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6- HETNAM 3 R9B carbo FORMUL R9B C29 H23 Cl1 N4 O5 RESIDUE R9P 50 CONECT C13 4 C14 C12 H131 H132 CONECT C14 4 C13 N3 H141 H142 CONECT N3 3 C14 C15 H3 CONECT C15 4 N3 C16 H151 H152 CONECT C16 4 C15 C12 H161 H162 CONECT C12 4 C13 C16 C11 H12 CONECT C11 4 C12 N2 H111 H112 CONECT N2 3 C11 C10 H2 CONECT C10 3 N2 C17 C9 CONECT C17 3 C10 C18 H17 CONECT C18 3 C17 CL1 C7 CONECT CL1 1 C18 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C18 C8 C6 CONECT C6 3 C7 N4 N1 CONECT N4 2 C6 C19 CONECT C19 3 N4 C20 C4 CONECT C20 3 C19 C21 C3 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 BR1 C1 CONECT BR1 1 C22 CONECT C1 3 C22 C2 HA CONECT C2 3 C1 C3 HB CONECT C3 3 C20 C2 O1 CONECT O1 2 C3 C4 CONECT C4 3 C19 O1 C5 CONECT C5 3 C4 O2 N1 CONECT O2 1 C5 CONECT N1 3 C6 C5 H1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H12 1 C12 CONECT H3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 N2 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 C21 CONECT HA 1 C1 CONECT HB 1 C2 END HET R9P 50 HETNAM R9P 8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phen HETNAM 2 R9P yl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one FORMUL R9P C22 H20 Br1 Cl1 N4 O2 RESIDUE RA2 51 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N11 CONECT C3 3 C2 C4 N12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C10 3 C5 O49 O50 CONECT N11 3 C2 C29 C32 CONECT N12 3 C3 C13 H12 CONECT C13 4 N12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT C21 4 C13 C23 H211 H212 CONECT C23 4 C21 H231 H232 H233 CONECT C29 4 N11 C30 C38 C42 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 N11 C31 O37 CONECT O37 1 C32 CONECT C38 4 C29 O39 H381 H282 CONECT O39 2 C38 H39 CONECT C42 4 C29 O43 H421 H422 CONECT O43 2 C42 H43 CONECT O49 2 C10 H49 CONECT O50 1 C10 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H381 1 C38 CONECT H282 1 C38 CONECT H39 1 O39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 O43 CONECT H49 1 O49 END HET RA2 51 HETNAM RA2 1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYME HETNAM 2 RA2 THYL)PYRROLIDIN-2-ONE FORMUL RA2 C18 H26 N2 O5 RESIDUE RA4 70 CONECT C26 3 O25 C27 N24 CONECT O25 1 C26 CONECT C27 3 C26 C28 C35 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C34 N31 CONECT C34 3 C30 C35 H34 CONECT C35 3 C27 C34 H35 CONECT N31 3 C30 O32 O33 CONECT O32 1 N31 CONECT O33 1 N31 CONECT N24 3 C26 C23 H24 CONECT C23 4 N24 C18 C22 H23 CONECT C18 3 C23 O17 N16 CONECT O17 1 C18 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C19 C20 H21 CONECT C19 4 C21 H191 H192 H193 CONECT C20 4 C21 H201 H202 H203 CONECT N16 3 C18 C12 C15 CONECT C12 4 N16 C11 C13 H12 CONECT C11 3 C12 O10 N9 CONECT O10 1 C11 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N16 C14 H151 H152 CONECT N9 3 C11 C8 HN9 CONECT C8 4 N9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 N4 H51 H52 CONECT N4 3 C5 C2 HN4 CONECT C2 3 N4 N1 N3 CONECT N1 2 C2 HN1 CONECT N3 3 C2 HN31 HN32 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H24 1 N24 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN9 1 N9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN4 1 N4 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET RA4 70 HETSYN RA4 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAM HETSYN 2 RA4 INO)BUTANE HETNAM RA4 N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]A HETNAM 2 RA4 MINO}BUTYL)-L-PROLINAMIDE FORMUL RA4 C23 H35 N7 O5 RESIDUE RA8 72 CONECT C27 4 S26 C30 H271 H272 CONECT S26 4 C27 O15 O29 N25 CONECT C30 3 C27 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT O15 1 S26 CONECT O29 1 S26 CONECT N25 3 S26 C19 H25 CONECT C19 4 N25 C18 C20 H19 CONECT C18 3 C19 O24 N16 CONECT O24 1 C18 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT N16 3 C18 C11 C17 CONECT C11 4 N16 C5 C13 H11 CONECT C5 3 C11 O12 N10 CONECT O12 1 C5 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C17 H141 H142 CONECT C17 4 N16 C14 H171 H172 CONECT N10 3 C5 C9 H10 CONECT C9 4 N10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 N4 H61 H62 CONECT N4 3 C6 C2 HN4 CONECT C2 3 N4 N1 N3 CONECT N1 2 C2 HN1 CONECT N3 3 C2 HN31 HN32 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H25 1 N25 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H10 1 N10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN4 1 N4 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET RA8 72 HETSYN RA8 1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLY HETSYN 2 RA8 LAMINO)BUTANE HETNAM RA8 N-(BENZYLSULFONYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]A HETNAM 2 RA8 MINO}BUTYL)-L-PROLINAMIDE FORMUL RA8 C23 H38 N6 O4 S1 RESIDUE RAA 23 CONECT C1 4 C2 O5 O1 HC1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT O1 2 C1 HO1 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HO1 1 O1 END HET RAA 23 HETNAM RAA ALPHA-RHAMNOSE FORMUL RAA C6 H12 O5 RESIDUE RAB 32 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET RAB 32 HETSYN RAB 9-BETA-D-ARABINOFURANOSYL-ADENINE HETNAM RAB 2-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN HETNAM 2 RAB -3,4-DIOL FORMUL RAB C10 H13 N5 O4 RESIDUE RAC 43 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C3 N1 O1 CONECT N1 3 C7 C8 C9 CONECT C8 4 N1 HC81 HC82 HC83 CONECT C9 4 N1 HC91 HC92 HC93 CONECT O1 1 C7 CONECT N2 3 C4 C10 HN2 CONECT C10 3 N2 O2 O3 CONECT O2 1 C10 CONECT O3 2 C10 C11 CONECT C11 4 O3 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13C CONECT C14 3 C13 C15 H14C CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16C CONECT C17 3 C12 C16 H17C CONECT C18 3 C15 O4 O5 CONECT O4 2 C18 HO4 CONECT O5 1 C18 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HN2 1 N2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13C 1 C13 CONECT H14C 1 C14 CONECT H16C 1 C16 CONECT H17C 1 C17 CONECT HO4 1 O4 END HET RAC 43 HETNAM RAC 4-(2-DIMETHYLCARBAMOYL-PHENYLCARBAMOYLOXYMETHYL)-BENZOI HETNAM 2 RAC C ACID FORMUL RAC C18 H18 N2 O5 RESIDUE RAD 147 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 C33 CONECT O2 1 C1 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C2 C6 C7 CONECT C8 3 C9 O4 C7 CONECT O3 1 C7 CONECT C9 4 C8 C10 O5 O6 CONECT O4 1 C8 CONECT C10 4 C9 C11 C42 H10 CONECT O5 2 C9 C13 CONECT O6 2 C9 HO6 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 O5 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 O7 H15 CONECT C16 3 C15 C17 C43 CONECT O7 2 C15 C49 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 4 C21 C23 C44 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 C45 H24 CONECT C25 3 C24 C26 O8 CONECT C26 4 C25 C27 O9 H26 CONECT O8 1 C25 CONECT C27 4 C26 C28 O10 H27 CONECT O9 2 C26 C50 CONECT C28 3 C27 C29 C46 CONECT O10 2 C27 HOA CONECT C29 3 C28 C30 H29 CONECT C30 4 C29 C31 C47 H30 CONECT C31 3 C30 C32 O11 CONECT C32 4 C31 C33 H321 H322 CONECT O11 1 C31 CONECT C33 4 O1 C32 C34 H33 CONECT C34 4 C33 C35 C48 H34 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 C41 H36 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 C39 O12 H38 CONECT C39 4 C38 C40 O13 H39 CONECT O12 2 C38 C51 CONECT C40 4 C39 C41 H401 H402 CONECT O13 2 C39 HOD CONECT C41 4 C36 C40 H411 H412 CONECT C42 4 C10 H421 H422 H423 CONECT C43 4 C16 H431 H432 H433 CONECT C44 4 C22 H441 H442 H443 CONECT C45 4 C24 H451 H452 H453 CONECT C46 4 C28 H461 H462 H463 CONECT C47 4 C30 H471 H472 H473 CONECT C48 4 C34 H481 H482 H483 CONECT C49 4 O7 C52 H491 H492 CONECT C50 4 O9 H501 H502 H503 CONECT C51 4 O12 H511 H512 H513 CONECT C52 4 C49 H521 H522 H523 CONECT C7 3 N7 C8 O3 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H10 1 C10 CONECT HO6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HOA 1 O10 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT HOD 1 O13 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET RAD 147 HETNAM RAD C49-METHYL RAPAMYCIN FORMUL RAD C52 H81 N1 O13 RESIDUE RAE 22 CONECT C1 4 C2 O5 OXT H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT OXT 2 C1 HXT CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HXT 1 OXT END HET RAE 22 HETNAM RAE 2-DEOXY-ALPHA-RHAMNOSE FORMUL RAE C6 H12 O4 RESIDUE RAF 66 CONECT O6' 2 C6' HO6' CONECT C6' 4 O6' C5' H6' H6'A CONECT C5' 4 C6' C4' O2' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HO4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT O2' 2 C5' C2' CONECT C2' 4 C3' O2' C1' O1 CONECT C1' 4 C2' O1' H1' H1'A CONECT O1' 2 C1' HO1' CONECT O1 2 C2' C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 C1X CONECT C1X 4 O6 O5X C2X H1X CONECT O5X 2 C1X C5X CONECT C5X 4 O5X C6X C4X H5X CONECT C6X 4 C5X O6X H6X H6XA CONECT O6X 2 C6X HO6X CONECT C4X 4 C5X O4X C3X H4X CONECT O4X 2 C4X HO4X CONECT C3X 4 C4X O3X C2X H3X CONECT O3X 2 C3X HO3X CONECT C2X 4 C1X C3X O2X H2X CONECT O2X 2 C2X HO2X CONECT HO6' 1 O6' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HO1' 1 O1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1X 1 C1X CONECT H5X 1 C5X CONECT H6X 1 C6X CONECT H6XA 1 C6X CONECT HO6X 1 O6X CONECT H4X 1 C4X CONECT HO4X 1 O4X CONECT H3X 1 C3X CONECT HO3X 1 O3X CONECT H2X 1 C2X CONECT HO2X 1 O2X END HET RAF 66 HETNAM RAF raffinose FORMUL RAF C18 H32 O16 RESIDUE RAI 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N15 CONECT C3 3 C2 C4 N12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C10 3 C5 O11 O32 CONECT O11 2 C10 H11 CONECT N12 3 C3 C13 H12 CONECT C13 3 N12 N14 N33 CONECT N14 3 C13 H141 H142 CONECT N15 3 C2 C16 C19 CONECT C16 4 N15 C17 C24 C28 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 N15 C18 O34 CONECT C24 4 C16 O25 H241 H242 CONECT O25 2 C24 H25 CONECT C28 4 C16 O29 H281 H282 CONECT O29 2 C28 H29 CONECT O32 1 C10 CONECT N33 2 C13 H33 CONECT O34 1 C19 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 O11 CONECT H12 1 N12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 O29 CONECT H33 1 N33 END HET RAI 41 HETNAM RAI 1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMETHYL)P HETNAM 2 RAI YRROLIDIN-2-ONE FORMUL RAI C14 H18 N4 O5 RESIDUE RAJ 68 CONECT C28 4 N6 H281 H282 H283 CONECT N6 3 C28 C29 C27 CONECT C29 4 N6 H291 H292 H293 CONECT C27 4 N6 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C20 H251 H252 CONECT C20 3 C25 C19 C21 CONECT C19 3 C20 C18 H19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 C23 CONECT C24 4 C22 F2 F3 F1 CONECT F2 1 C24 CONECT F3 1 C24 CONECT F1 1 C24 CONECT C23 3 C22 C18 H23 CONECT C18 3 C19 C23 N5 CONECT N5 3 C18 C17 HN5 CONECT C17 3 N5 O1 C12 CONECT O1 1 C17 CONECT C12 3 C17 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C10 CONECT C16 4 C15 H161 H162 H163 CONECT C10 3 C11 C15 N4 CONECT N4 3 C10 C9 HN4 CONECT C9 3 N4 N3 C5 CONECT N3 2 C9 C8 CONECT C8 3 N3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C9 C6 C3 CONECT C3 3 C5 C2 N1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N2 H1 CONECT N2 2 C1 C4 CONECT C4 3 N2 N1 H4 CONECT N1 2 C3 C4 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT HN5 1 N5 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H4 1 C4 END HET RAJ 68 HETNAM RAJ N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENY HETNAM 2 RAJ L}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZ HETNAM 3 RAJ AMIDE FORMUL RAJ C29 H29 F3 N6 O1 RESIDUE RAL 61 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 S6 C14 CONECT S6 2 C5 C7 CONECT C7 3 S6 C8 C15 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O11 C12 CONECT O11 2 C11 HO1 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C1 C5 C15 CONECT C15 3 C7 C14 C16 CONECT C16 3 C15 O16 C17 CONECT O16 1 C16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 O23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT O23 2 C20 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 N26 H251 H252 CONECT N26 3 C25 C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO1 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 END HET RAL 61 HETNAM RAL RALOXIFENE FORMUL RAL C28 H27 N1 O4 S1 RESIDUE RAM 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET RAM 23 HETNAM RAM ALPHA-L-RHAMNOSE FORMUL RAM C6 H12 O5 RESIDUE RAN 37 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C7 4 N2 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 H81 H82 H83 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2P 1 O2P CONECT HO3P 1 O3P END HET RAN 37 HETNAM RAN PHOSPHORIC ACID MONO-[3,4,6-TRIHYDROXY-5-(1-HYDROXY-ETH HETNAM 2 RAN YLAMINO)-TETRAHYDRO-PYRAN-2-YLMETHYL] ESTER FORMUL RAN C8 H18 N1 O9 P1 RESIDUE RAO 26 CONECT C1 4 O1 C2 O5 HC1 CONECT O1 2 C1 C7 CONECT C7 4 O1 HC71 HC72 HC73 CONECT O2 2 C2 HO2 CONECT C2 4 C1 O2 C3 HC2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT HC1 1 C1 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HO2 1 O2 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 END HET RAO 26 HETNAM RAO 1-O-METHYL-ALPHA-RHAMNOSE FORMUL RAO C7 H14 O5 RESIDUE RAP 144 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 C34 CONECT O2 1 C1 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C2 C6 C8 CONECT C8 3 N7 O3 C9 CONECT O3 1 C8 CONECT C9 3 C8 O4 C10 CONECT O4 1 C9 CONECT C10 4 C9 O5 O6 C11 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT C11 4 C10 C12 C43 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 O5 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 O7 C17 H16 CONECT O7 2 C16 C50 CONECT C17 3 C16 C18 C44 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 C24 C45 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C46 H25 CONECT C26 3 C25 O8 C27 CONECT O8 1 C26 CONECT C27 4 C26 O9 C28 H27 CONECT O9 2 C27 C51 CONECT C28 4 C27 O10 C29 H28 CONECT O10 2 C28 HO1 CONECT C29 3 C28 C30 C47 CONECT C30 3 C29 C31 H30 CONECT C31 4 C30 C32 C48 H31 CONECT C32 3 C31 O11 C33 CONECT O11 1 C32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 O1 C33 C35 H34 CONECT C35 4 C34 C36 C49 H35 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 C42 H37 CONECT C38 4 C37 C39 H381 H382 CONECT C39 4 C38 O12 C40 H39 CONECT O12 2 C39 C52 CONECT C40 4 C39 O13 C41 H40 CONECT O13 2 C40 HO3 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C37 C41 H421 H422 CONECT C43 4 C11 H431 H432 H433 CONECT C44 4 C17 H441 H442 H443 CONECT C45 4 C23 H451 H452 H453 CONECT C46 4 C25 H461 H462 H463 CONECT C47 4 C29 H471 H472 H473 CONECT C48 4 C31 H481 H482 H483 CONECT C49 4 C35 H491 H492 H493 CONECT C50 4 O7 H501 H502 H503 CONECT C51 4 O9 H511 H512 H513 CONECT C52 4 O12 H521 H522 H523 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO1 1 O10 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT HO3 1 O13 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET RAP 144 HETNAM RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG FORMUL RAP C51 H79 N1 O13 RESIDUE RAR 66 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 C03 N36 CONECT C03 3 C02 C04 C32 CONECT C04 4 C03 C05 H04 H04A CONECT C05 3 C04 C06 C31 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 O08 C10 CONECT O08 2 C07 C09 CONECT C09 4 O08 H09 H09A H09B CONECT C10 3 C07 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H12 H12A H12B CONECT C13 3 C10 C14 C31 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 O30 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C25 H19 CONECT C20 4 N17 C21 C24 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 H23 H23A H23B CONECT C24 3 C20 C25 C29 CONECT C25 3 C19 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 1 C16 CONECT C31 3 C05 C13 H31 CONECT C32 3 C03 N33 H32 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 HN35 HN3A CONECT N36 2 C02 C34 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HN35 1 N35 CONECT HN3A 1 N35 END HET RAR 66 HETSYN RAR (S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimeth HETSYN 2 RAR oxyphenyl)-1-(1-propylphthalazin-2(1H)-yl)prop-2-en-1-o HETSYN 3 RAR ne HETNAM RAR 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalaz HETNAM 2 RAR in-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamin HETNAM 3 RAR e FORMUL RAR C27 H30 N6 O3 RESIDUE RAS 28 CONECT N10 3 C11 C9 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 C13 H24 CONECT C13 3 C12 H13 H23 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H24 1 C12 CONECT H23 1 C13 END HET RAS 28 HETSYN RAS RASAGILINE, BOUND FORM HETNAM RAS (1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine FORMUL RAS C12 H15 N1 RESIDUE RAT 20 CONECT O1A 2 C1 HO1A CONECT C1 3 O1A O1B C2 CONECT O1B 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 O5A O5B CONECT O5A 1 C5 CONECT O5B 2 C5 HO5B CONECT HO1A 1 O1A CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT HO5B 1 O5B END HET RAT 20 HETSYN RAT D-arabinarate HETNAM RAT D-arabinaric acid FORMUL RAT C5 H8 O7 RESIDUE RAV 34 CONECT C1 4 C2 C6 C12 C13 CONECT C2 3 C1 N3 O8 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N5 O9 CONECT N5 3 C4 C6 HN5 CONECT C6 3 C1 N5 O7 CONECT O7 1 C6 CONECT O8 1 C2 CONECT O9 1 C4 CONECT C12 4 C1 C18 H12 H12A CONECT C13 4 C1 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C12 H18 H18A H18B CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET RAV 34 HETSYN RAV Pentobarbital HETNAM RAV 5-ethyl-5-[(2S)-pentan-2-yl]pyrimidine-2,4,6(1H,3H,5H)- HETNAM 2 RAV trione FORMUL RAV C11 H18 N2 O3 RESIDUE RAW 95 CONECT C1 4 C2 C6 C31 C32 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C33 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C34 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C35 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C36 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C37 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 C38 CONECT C27 3 C26 O27 C28 CONECT O27 1 C27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C25 C29 C39 C40 CONECT C31 4 C1 H31 H31A H31B CONECT C32 4 C1 H32 H32A H32B CONECT C33 4 C5 H33 H33A H33B CONECT C34 4 C9 H34 H34A H34B CONECT C35 4 C13 H35 H35A H35B CONECT C36 4 C18 H36 H36A H36B CONECT C37 4 C22 H37 H37A H37B CONECT C38 4 C26 H38 H38A H38B CONECT C39 4 C30 H39 H39A H39B CONECT C40 4 C30 H40 H40A H40B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 END HET RAW 95 HETNAM RAW beta,beta-caroten-4-one FORMUL RAW C40 H54 O1 RESIDUE RAZ 41 CONECT C01 4 C02 C03 N08 H01 CONECT C02 4 C01 C05 H021 H022 CONECT C03 4 C01 C07 H031 H032 CONECT C05 3 C02 C31 H05 CONECT C07 4 C03 C31 H071 H072 CONECT N08 4 C01 C11 C19 H08 CONECT C09 3 C10 C14 H09 CONECT C10 4 C09 C11 H101 H102 CONECT C11 4 N08 C10 H111 H112 CONECT C14 3 C09 C17 C18 CONECT C17 4 C14 H171 H172 H173 CONECT C18 4 C14 H181 H182 H183 CONECT C19 4 N08 H191 H192 H193 CONECT C31 3 C05 C07 C32 CONECT C32 4 C31 H321 H322 H323 CONECT H01 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H05 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H08 1 N08 CONECT H09 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET RAZ 41 HETSYN RAZ (4R)-7-AZABISABOLENE; R-AZABISABOLENE HETNAM RAZ (1R)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENA HETNAM 2 RAZ MINIUM FORMUL RAZ C14 H26 N1 1+ RESIDUE RB 1 END HET RB 1 HETNAM RB RUBIDIUM ION FORMUL RB Rb1 1+ RESIDUE RB0 22 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 C5 HO5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 END HET RB0 22 HETNAM RB0 D-ribitol FORMUL RB0 C5 H12 O5 RESIDUE RB1 41 CONECT C20 4 C19 H201 H202 H203 CONECT C19 4 C20 C21 C22 N7 CONECT C21 4 C19 H211 H212 H213 CONECT C22 4 C19 H221 H222 H223 CONECT N7 3 C19 N8 C3 CONECT N8 2 N7 C9 CONECT C3 3 N7 N2 C4 CONECT N2 2 C3 C1 CONECT C1 3 N2 N6 H1 CONECT N6 2 C1 C5 CONECT C5 3 N6 N10 C4 CONECT N10 3 C5 H101 H102 CONECT C4 3 C3 C5 C9 CONECT C9 3 N8 C4 C11 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 O18 CONECT O18 2 C14 H18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H1 1 C1 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H18 1 O18 END HET RB1 41 HETNAM RB1 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3- HETNAM 2 RB1 YL)METHYL]PHENOL FORMUL RB1 C16 H19 N5 O1 RESIDUE RB2 37 CONECT O17 2 C15 H17 CONECT C15 4 O17 O16 C13 H15 CONECT O16 2 C15 H16 CONECT C13 4 C15 O14 N12 H13 CONECT O14 2 C13 H14 CONECT N12 3 C13 C6 H12 CONECT C6 4 N12 C5 C1 H6 CONECT C5 4 C6 C8 C4 H5 CONECT C8 4 C5 O10 O9 H8 CONECT O10 2 C8 H10 CONECT O9 2 C8 C11 CONECT C11 4 O9 H111 H112 H113 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 CL C2 H3 CONECT CL 1 C3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C6 C2 H11 H12A CONECT H17 1 O17 CONECT H15 1 C15 CONECT H16 1 O16 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H12 1 N12 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 END HET RB2 37 HETNAM RB2 2-({4-CHLORO-2-[HYDROXY(METHOXY)METHYL]CYCLOHEXYL}AMINO HETNAM 2 RB2 )ETHANE-1,1,2-TRIOL FORMUL RB2 C10 H20 Cl1 N1 O5 RESIDUE RB3 42 CONECT O1M 2 C1A C1 CONECT C1A 3 O1M O1A C2A CONECT O1A 1 C1A CONECT C2A 4 C1A C3A H2A1 H2A2 CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A H4A1 H4A2 H4A3 CONECT O3A 2 C3A C1B CONECT C1B 3 O3A O1B C2B CONECT O1B 1 C1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B H4B1 H4B2 H4B3 CONECT O3B 2 C3B C1C CONECT C1C 3 O3B O1C C2C CONECT O1C 1 C1C CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C O3C H1 CONECT C4C 4 C3C H4C1 H4C2 H4C3 CONECT O3C 2 C3C H3C CONECT C1 4 O1M H11 H12 H13 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H3A 1 C3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4B3 1 C4B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H1 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H4C3 1 C4C CONECT H3C 1 O3C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET RB3 42 HETSYN RB3 METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUT HETSYN 2 RB3 ANOYL]OXY}BUTANOATE HETNAM RB3 (1R)-3-{[(1R)-3-METHOXY-1-METHYL-3-OXOPROPYL]OXY}-1-MET HETNAM 2 RB3 HYL-3-OXOPROPYL (3R)-3-HYDROXYBUTANOATE FORMUL RB3 C13 H22 O7 RESIDUE RB4 57 CONECT C1 3 C2 C5 C8 CONECT N1 3 C8 C9 HN1 CONECT O1 1 C2 CONECT S1 2 C7 C8 CONECT C2 3 C1 O1 O2 CONECT N2 3 C10 C11 HN2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H3 H3A CONECT N3 3 C20 C21 HN3 CONECT O3 1 C9 CONECT C4 4 C3 H4 H4A H4B CONECT C5 3 C1 C6 C7 CONECT C6 3 C5 C14 C18 CONECT C7 3 S1 C5 H7 CONECT C8 3 C1 N1 S1 CONECT C9 3 N1 O3 C10 CONECT C10 4 N2 C9 H10 H10A CONECT C11 4 N2 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C12 C19 C21 CONECT C14 3 C6 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C6 C17 H18 CONECT C19 3 C13 C20 C22 CONECT C20 3 N3 C19 C25 CONECT C21 3 N3 C13 H21 CONECT C22 3 C19 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HN3 1 N3 END HET RB4 57 HETNAM RB4 ethyl 2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phe HETNAM 2 RB4 nylthiophene-3-carboxylate FORMUL RB4 C25 H25 N3 O3 S1 RESIDUE RB5 20 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 O5 H5 CONECT O5 1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 END HET RB5 20 HETNAM RB5 D-ribose FORMUL RB5 C5 H10 O5 RESIDUE RB6 60 CONECT OAX 1 CAW CONECT CAW 3 OAX CAY N CONECT CAY 3 CAW CBB NAZ CONECT CBB 3 CAY NBF NBC CONECT NBF 2 CBB SBE CONECT SBE 2 NBF CBD CONECT CBD 3 SBE NBG NBC CONECT NBG 3 CBD H1 H2 CONECT NBC 2 CBB CBD CONECT NAZ 2 CAY OBA CONECT OBA 2 NAZ H3 CONECT N 3 CAW CA H4 CONECT CA 4 N C CB H5 CONECT C 3 CA O H6 CONECT O 1 C CONECT CB 4 CA SAS NAC H7 CONECT SAS 2 CB CAR CONECT CAR 4 SAS CAE H8 H9 CONECT NAC 3 CB CAD H10 CONECT CAD 3 NAC CBH CAE CONECT CBH 3 CAD OBI OBJ CONECT OBI 2 CBH H11 CONECT OBJ 1 CBH CONECT CAE 3 CAR CAD CAF CONECT CAF 4 CAE CAG H12 H13 CONECT CAG 3 CAF CAH CAQ CONECT CAH 3 CAG OAI NAJ CONECT OAI 1 CAH CONECT CAQ 3 CAG CAP H14 CONECT CAP 4 CAQ NAJ H15 H16 CONECT NAJ 3 CAH CAP CAK CONECT CAK 4 NAJ CAL CAO H17 CONECT CAL 4 CAK CAM H18 H19 CONECT CAM 4 CAL NAN H20 H21 CONECT NAN 3 CAM CAO H22 CONECT CAO 4 CAK NAN H24 H25 CONECT H1 1 NBG CONECT H2 1 NBG CONECT H3 1 OBA CONECT H4 1 N CONECT H5 1 CA CONECT H6 1 C CONECT H7 1 CB CONECT H8 1 CAR CONECT H9 1 CAR CONECT H10 1 NAC CONECT H11 1 OBI CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 CAQ CONECT H15 1 CAP CONECT H16 1 CAP CONECT H17 1 CAK CONECT H18 1 CAL CONECT H19 1 CAL CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 NAN CONECT H24 1 CAO CONECT H25 1 CAO END HET RB6 60 HETSYN RB6 BAL 9141, bound form; ceftobiprole, bound form HETNAM RB6 (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl) HETNAM 2 RB6 -2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1- HETNAM 3 RB6 [(3R)-pyrrolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methy HETNAM 4 RB6 l)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid FORMUL RB6 C20 H24 N8 O6 S2 RESIDUE RB9 65 CONECT C1 3 C2 C5 C8 CONECT N1 3 C2 C3 HN1 CONECT O1 1 C2 CONECT S1 2 C7 C8 CONECT C2 3 C1 N1 O1 CONECT N2 3 C8 C9 HN2 CONECT O2 1 C9 CONECT C3 4 N1 C4 H3 H3A CONECT N3 3 C10 C11 HN3 CONECT C4 3 C3 C19 C23 CONECT N4 3 C24 C25 HN4 CONECT C5 3 C1 C6 C7 CONECT C6 3 C5 C14 C18 CONECT C7 3 S1 C5 H7 CONECT C8 3 C1 S1 N2 CONECT C9 3 N2 O2 C10 CONECT C10 4 N3 C9 H10 H10A CONECT C11 4 N3 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C12 C24 C26 CONECT C14 3 C6 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C6 C17 H18 CONECT C19 3 C4 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C4 C22 H23 CONECT C24 3 N4 C13 H24 CONECT C25 3 N4 C26 C30 CONECT C26 3 C13 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET RB9 65 HETNAM RB9 N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4- HETNAM 2 RB9 phenylthiophene-3-carboxamide FORMUL RB9 C30 H28 N4 O2 S1 RESIDUE RBC 70 CONECT N0 3 C11 C1D HN0 CONECT C11 4 N0 C1 H111 H112 CONECT C1 4 C11 O0 C2 H1 CONECT O0 2 C1 C12 CONECT C12 4 O0 C13 H121 H122 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C23 H17 CONECT C23 3 C17 C25 H23 CONECT C25 3 C23 C24 H25 CONECT C24 3 C25 C18 H24 CONECT C18 3 C16 C24 C19 CONECT C19 3 C13 C18 H19 CONECT C2 4 C1 C3 C1C H2 CONECT C3 3 C2 C1B C4 CONECT C1B 3 C3 C1A H1B CONECT C1A 3 C1B C6 H1A CONECT C6 3 C1A C5 C7 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 OI CA CONECT OI 1 C9 CONECT CA 3 C9 CB CD CONECT CB 3 CA CC HB CONECT CC 3 CB CH HC CONECT CH 3 CC CE HH CONECT CE 3 CH CD HE CONECT CD 3 CA CE CL CONECT CL 1 CD CONECT C1C 4 C2 C21 C1D H1C CONECT C21 4 C1C O31 H211 H212 CONECT O31 2 C21 C41 CONECT C41 4 O31 H411 H412 H413 CONECT C1D 4 N0 C1C H1D1 H1D2 CONECT HN0 1 N0 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H2 1 C2 CONECT H1B 1 C1B CONECT H1A 1 C1A CONECT H5 1 C5 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HB 1 CB CONECT HC 1 CC CONECT HH 1 CH CONECT HE 1 CE CONECT H1C 1 C1C CONECT H211 1 C21 CONECT H212 1 C21 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H1D1 1 C1D CONECT H1D2 1 C1D END HET RBC 70 HETNAM RBC 4-[(4R,5R)-3-(METHOXYMETHYL)-5-(2-NAPHTHYLMETHOXY)PIPER HETNAM 2 RBC IDIN-4-YL]BENZYL 2-CHLOROBENZOATE FORMUL RBC C32 H32 Cl1 N1 O4 RESIDUE RBD 50 CONECT O1P 2 P H1 CONECT O2P 2 P H3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CA CD CONECT CA 4 N6 CB HA2 HA1 CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT CG 4 CB OG CD HG CONECT OG 2 CG HOG CONECT CD 4 N6 CG HD1 HD2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT O3' 2 C3' H4 CONECT H1 1 O1P CONECT H3 1 O2P CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HA2 1 CA CONECT HA1 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT HG 1 CG CONECT HOG 1 OG CONECT HD1 1 CD CONECT HD2 1 CD CONECT H2 1 C2 CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H4 1 O3' CONECT O3P 2 P H6 CONECT H5 1 P CONECT H6 1 O3P END HET RBD 50 HETNAM RBD (R,R)-N6,N6-(2,3-dihydroxy-1,4-butadiyl)-2'-deoxyadenos HETNAM 2 RBD ine-5'-monophosphate FORMUL RBD C14 H22 N5 O8 P1 RESIDUE RBE 37 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 C15 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT C8 3 C9 O1 O2 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C2 O3 O4 CONECT N1 4 C1 C5 HN11 HN12 CONECT O1 2 C3 C8 CONECT O2 1 C8 CONECT O3 1 C15 CONECT O4 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET RBE 37 HETSYN RBE NOR-BENZOYLECGONINE HETNAM RBE 3-(BENZOYLOXY)-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC HETNAM 2 RBE ACID FORMUL RBE C15 H17 N1 O4 RESIDUE RBF 47 CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 HC6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 HC71 HC72 HC73 CONECT C8 3 C7 C8M C9 CONECT C8M 4 C8 HC81 HC82 HC83 CONECT C9 3 C8 C9A HC9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C9A C10 C1' CONECT C10 3 N1 C4A N10 CONECT C1' 4 N10 C2' HC11 HC12 CONECT C2' 4 C1' O2' C3' HC2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' HC3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' HC4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' HC51 HC52 CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT HC6 1 C6 CONECT HC71 1 C7M CONECT HC72 1 C7M CONECT HC73 1 C7M CONECT HC81 1 C8M CONECT HC82 1 C8M CONECT HC83 1 C8M CONECT HC9 1 C9 CONECT HC11 1 C1' CONECT HC12 1 C1' CONECT HC2' 1 C2' CONECT HO2' 1 O2' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT HC4' 1 C4' CONECT HO4' 1 O4' CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT HO5' 1 O5' END HET RBF 47 HETSYN RBF RIBOFLAVINE; VITAMIN B2 HETNAM RBF RIBOFLAVIN FORMUL RBF C17 H20 N4 O6 RESIDUE RBL 20 CONECT C2 4 C3 O1 H2 H2A CONECT C3 3 C2 C5 O4 CONECT C5 4 C3 O13 C6 H5 CONECT O13 2 C5 HO13 CONECT C6 4 C5 O14 C7 H6 CONECT O14 2 C6 HO14 CONECT C7 4 C6 O8 H7 H7A CONECT O8 2 C7 HO8 CONECT O4 1 C3 CONECT O1 2 C2 HO1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT HO13 1 O13 CONECT H6 1 C6 CONECT HO14 1 O14 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO8 1 O8 CONECT HO1 1 O1 END HET RBL 20 HETNAM RBL D-ribulose FORMUL RBL C5 H10 O5 RESIDUE RBN 15 CONECT C1 4 RU1 C2 C6 H1 CONECT CL1 1 RU1 CONECT C2 4 C1 RU1 C3 H2 CONECT CL2 1 RU1 CONECT C3 4 RU1 C2 C4 H3 CONECT C4 4 RU1 C3 C5 H4 CONECT C5 4 RU1 C4 C6 H5 CONECT C6 4 C1 RU1 C5 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET RBN 15 HETNAM RBN Benzeneruthenium(II) chloride FORMUL RBN C6 H6 Cl2 Ru1 RESIDUE RBP 47 CONECT N13 3 C12 C14 H13 CONECT C12 4 N13 C11 H121 H122 CONECT C11 4 C12 C3 H111 H112 CONECT C3 4 C11 C4 C2 H3 CONECT C4 3 C3 C10 C5 CONECT C10 3 C4 C9 H10 CONECT C9 3 C10 C7 H9 CONECT C7 3 C9 BR C6 CONECT BR 1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C2 4 C3 O1 C14 H2 CONECT O1 2 C2 C15 CONECT C15 4 O1 C16 H151 H152 CONECT C16 3 C15 C17 C25 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C24 H22 CONECT C24 3 C22 C23 H24 CONECT C23 3 C19 C24 C25 CONECT C25 3 C16 C23 H25 CONECT C14 4 N13 C2 H141 H142 CONECT H13 1 N13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H141 1 C14 CONECT H142 1 C14 END HET RBP 47 HETSYN RBP TRANS-(3R,4R)-2-NAPHTYL-METHOXY-4-(4-BROMOPHENYL)-PIPER HETSYN 2 RBP IDINE HETNAM RBP (3R,4R)-4-(4-BROMOPHENYL)-3-(2-NAPHTHYLMETHOXY)PIPERIDI HETNAM 2 RBP NE FORMUL RBP C22 H22 Br1 N1 O1 RESIDUE RBQ 52 CONECT C1 3 N2 N3 N5 CONECT N2 2 C1 C4 CONECT N3 3 C1 C6 C11 CONECT C4 3 N2 C7 N10 CONECT N5 3 C1 C8 C18 CONECT C6 3 N3 C7 O13 CONECT C7 3 C4 C6 H7 CONECT C8 4 N5 C9 C12 H8 CONECT C9 4 C8 F14 F15 F16 CONECT N10 3 C4 C19 C20 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C8 C11 H121 H122 CONECT O13 1 C6 CONECT F14 1 C9 CONECT F15 1 C9 CONECT F16 1 C9 CONECT O17 2 C23 C24 CONECT C18 4 N5 C21 H181 H182 CONECT C19 4 N10 C24 H191 H192 CONECT C20 4 N10 C23 H201 H202 CONECT C21 4 C18 O22 H211 H212 CONECT O22 2 C21 C25 CONECT C23 4 O17 C20 H231 H232 CONECT C24 4 O17 C19 H241 H242 CONECT C25 4 O22 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET RBQ 52 HETNAM RBQ (8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-( HETNAM 2 RBQ trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]p HETNAM 3 RBQ yrimidin-4-one FORMUL RBQ C17 H25 F3 N4 O3 RESIDUE RBS 36 CONECT O61 1 C10 CONECT C10 3 O61 C11 N11 CONECT C11 3 C10 C51 H111 CONECT C51 3 C11 H511 H512 CONECT N11 3 C10 C9 HN11 CONECT C9 3 N11 C8 C13 CONECT C8 3 C9 C7 H8 CONECT C13 3 C9 C17 H13 CONECT C17 3 C13 C18 H17 CONECT C18 3 C17 C7 N2 CONECT C7 3 C8 C18 C6 CONECT C6 3 C7 N3 N1 CONECT N3 2 C6 C19 CONECT C19 3 N3 N2 H19 CONECT N2 2 C18 C19 CONECT N1 3 C6 C5 HN1 CONECT C5 3 N1 C4 C20 CONECT C4 3 C5 C3 H4 CONECT C20 3 C5 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C3 H22 CONECT C3 3 C4 C22 H3 CONECT H111 1 C11 CONECT H511 1 C51 CONECT H512 1 C51 CONECT HN11 1 N11 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H3 1 C3 END HET RBS 36 HETNAM RBS N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE FORMUL RBS C17 H14 N4 O1 RESIDUE RBT 123 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C10 N3 CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 O2 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 C13 O3 O5 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C7 H141 H142 H143 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 C31 H20 CONECT C21 4 C20 C22 O10 H21 CONECT C22 4 C21 C23 C32 H22 CONECT C23 4 C22 C24 O9 H23 CONECT C24 4 C23 C25 C33 H24 CONECT C25 4 C24 C26 O7 H25 CONECT C26 4 C25 C27 C34 H26 CONECT C27 4 C26 C28 O6 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 O5 H29 CONECT C30 4 C16 H301 H302 H303 CONECT C31 4 C20 H311 H312 H313 CONECT C32 4 C22 H321 H322 H323 CONECT C33 4 C24 H331 H332 H333 CONECT C34 4 C26 H341 H342 H343 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 O6 H371 H372 H373 CONECT C38 4 C39 C40 N2 N3 CONECT C39 4 C38 C41 H391 H392 CONECT C40 4 C38 C42 H401 H402 CONECT C41 4 C39 N4 H411 H412 CONECT C42 4 C40 N4 H421 H422 CONECT C43 4 C44 N4 H431 H432 CONECT C44 4 C43 C45 C46 H44 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 C44 H461 H462 H463 CONECT N1 3 C2 C15 HN1 CONECT N2 3 C3 C38 HN2 CONECT N3 2 C4 C38 CONECT N4 3 C41 C42 C43 CONECT O1 1 C1 CONECT O2 2 C8 HO2 CONECT O3 2 C6 C12 CONECT O4 1 C11 CONECT O5 2 C12 C29 CONECT O6 2 C27 C37 CONECT O7 2 C25 C35 CONECT O8 1 C35 CONECT O9 2 C23 HO9 CONECT O10 2 C21 H10 CONECT O11 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT HO9 1 O9 CONECT H10 1 O10 END HET RBT 123 HETSYN RBT (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6-16,1 HETSYN 2 RBT 8,20- TETRAHYDROXY-1'-ISOBUTYL-14-METHOXY-7,9,15,17,19, HETSYN 3 RBT 21,25- HEPTAMETHYLSPIRO(9,4-(EPOXYPENTADECA(1,11,13)TRI HETSYN 4 RBT ENIMINO)-2H- FURO(2',3':7,8)NAPHTH(1,2-D)IMIDAZOLE-2,4' HETSYN 5 RBT -PIPERIDINE)- 5,10,26(3H,9H)-TRIONE,16-ACETATE; ANSAMYC HETSYN 6 RBT IN HETNAM RBT RIFABUTIN FORMUL RBT C46 H62 N4 O11 RESIDUE RBU 50 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N1 C6 CONECT RU 3 N1 N3 N5 CONECT N1 3 C1 C5 RU CONECT N2 2 C6 C10 CONECT N3 3 RU C11 C15 CONECT N4 2 C16 C20 CONECT N5 3 RU C21 C23 CONECT N6 3 C21 C22 HN6 CONECT C6 3 C5 N2 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N2 C9 H10 CONECT C11 3 N3 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N3 C14 C16 CONECT C16 3 N4 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N4 C19 H20 CONECT C21 3 N5 N6 H21 CONECT C22 3 N6 C23 H22 CONECT C23 3 N5 C22 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET RBU 50 HETNAM RBU RUTHEMIUM BIS(2,2'-BIPYRIDINE)-2-IMIDAZOLE FORMUL RBU C23 H20 N6 Ru1 RESIDUE RBV 29 CONECT N1 3 N2 C5 C1' CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 C6 CONECT N3 3 C6 HN3 HN3A CONECT O3 1 C6 CONECT N4 2 C3 C5 CONECT C5 3 N1 N4 H5 CONECT C6 3 C3 N3 O3 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET RBV 29 HETSYN RBV Ribavirin HETNAM RBV 1-(beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamid HETNAM 2 RBV e FORMUL RBV C8 H12 N4 O5 RESIDUE RBY 61 CONECT PA 4 O5' CX O2A O1A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CX 4 PA PB HX1 HX2 CONECT PB 4 CX O1B OR5 O2B CONECT O1B 1 PB CONECT OR5 2 PB CR5 CONECT CR5 4 OR5 CR4 HR51 HR52 CONECT CR4 4 CR5 OR4 CR3 HR4 CONECT OR4 2 CR4 CR1 CONECT CR3 4 CR4 OR3 CR2 HR3 CONECT OR3 2 CR3 HOR3 CONECT CR2 4 CR3 OR2 CR1 HR2 CONECT OR2 2 CR2 HOR2 CONECT CR1 4 OR4 CR2 OR1 HR1 CONECT OR1 2 CR1 HOR1 CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O1A 2 PA HO1A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HX1 1 CX CONECT HX2 1 CX CONECT HR51 1 CR5 CONECT HR52 1 CR5 CONECT HOR3 1 OR3 CONECT HR2 1 CR2 CONECT HOR2 1 OR2 CONECT HR1 1 CR1 CONECT HOR1 1 OR1 CONECT HO2B 1 O2B CONECT HO1A 1 O1A CONECT HR3 1 CR3 CONECT HR4 1 CR4 END HET RBY 61 HETNAM RBY METHYLENE ADP-BETA-XYLOSE FORMUL RBY C16 H25 N5 O13 P2 RESIDUE RBZ 43 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1' CONECT C2 3 N3 N1 H2 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C9 CONECT C7 3 C7A C6 H7 CONECT C8 4 C5 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 N1 O4' C2' H1' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' END HET RBZ 43 HETNAM RBZ ALPHA-RIBAZOLE-5'-PHOSPHATE FORMUL RBZ C14 H19 N2 O7 P1 RESIDUE RC1 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT O1 2 C3 P1 CONECT O2 2 C4 HO2 CONECT O3 2 C5 C8 CONECT O4 1 C7 CONECT O5 2 C7 HO5 CONECT P1 4 O1 O6 O7 O8 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT O8 2 P1 HO8 CONECT C8 4 O3 C9 C10 P2 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 O9 O10 CONECT O9 1 C10 CONECT O10 2 C10 H10 CONECT P2 4 C8 O11 O12 O13 CONECT O11 2 P2 H11 CONECT O12 1 P2 CONECT O13 2 P2 H13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 O10 CONECT H11 1 O11 CONECT H13 1 O13 END HET RC1 41 HETNAM RC1 [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-H HETNAM 2 RC1 YDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID FORMUL RC1 C10 H16 O13 P2 RESIDUE RC2 46 CONECT C 3 O N01 C12 CONECT N 3 C12 HN HNA CONECT O 1 C CONECT S 2 C03 C08 CONECT C01 4 N02 C09 H01 H01A CONECT N01 3 C C14 HN01 CONECT O01 1 C04 CONECT C02 4 N02 C05 H02 H02A CONECT N02 3 C01 C02 HN02 CONECT C03 3 S N04 N05 CONECT N03 3 C05 C09 C16 CONECT C04 3 O01 N04 C07 CONECT N04 3 C03 C04 N06 CONECT C05 4 C02 N03 H05 H05A CONECT N05 2 C03 C16 CONECT C06 3 C11 C13 H06 CONECT N06 2 N04 C08 CONECT C07 3 C04 C16 H07 CONECT C08 3 S N06 C10 CONECT C09 4 C01 N03 H09 H09A CONECT C10 3 C08 C11 C15 CONECT C11 3 C06 C10 H11 CONECT C12 4 C N H12 H12A CONECT C13 3 C06 C14 H13 CONECT C14 3 N01 C13 C15 CONECT C15 3 C10 C14 H15 CONECT C16 3 N03 N05 C07 CONECT HN 1 N CONECT HNA 1 N CONECT H01 1 C01 CONECT H01A 1 C01 CONECT HN01 1 N01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT HN02 1 N02 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 END HET RC2 46 HETNAM RC2 N-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3, HETNAM 2 RC2 2-a]pyrimidin-2-yl]phenyl}glycinamide FORMUL RC2 C17 H19 N7 O2 S1 RESIDUE RC5 43 CONECT O12 1 C4 CONECT C4 3 O12 N9 C3 CONECT N9 3 C4 O10 C11 CONECT O10 2 N9 H1 CONECT C11 4 N9 H2 H3 H4 CONECT C3 4 C4 C2 H5 H6 CONECT C2 4 C3 C1 C13 H7 CONECT C1 4 C2 P5 H8 H9 CONECT P5 4 C1 O7 O6 O8 CONECT O7 2 P5 H10 CONECT O6 2 P5 H11 CONECT O8 1 P5 CONECT C13 4 C2 C14 H12 H13 CONECT C14 4 C13 C15 H14 H15 CONECT C15 4 C14 C16 H16 H17 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C19 H18 CONECT C19 3 C17 C21 H19 CONECT C21 3 C19 C20 H20 CONECT C20 3 C21 C18 H21 CONECT C18 3 C16 C20 H22 CONECT H1 1 O10 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C2 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 O7 CONECT H11 1 O6 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C17 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C20 CONECT H22 1 C18 END HET RC5 43 HETNAM RC5 [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-phenylp HETNAM 2 RC5 entyl]phosphonic acid FORMUL RC5 C14 H22 N1 O5 P1 RESIDUE RC7 43 CONECT C1 4 N2 N3 CA1 H1 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT CA1 4 C1 CB1 HA11 HA12 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HOH CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 3 CB1 ND1 CD3 CONECT ND1 2 CG1 CE3 CONECT CD3 3 CG1 NE1 HD3 CONECT NE1 3 CD3 CE3 HNE1 CONECT CE3 3 ND1 NE1 HE3 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H1 1 C1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD3 1 CD3 CONECT HNE1 1 NE1 CONECT HE3 1 CE3 END HET RC7 43 HETSYN RC7 CHROMOPHORE (HIS, TYR, GLY) HETNAM RC7 {(2R)-4-(4-HYDROXYBENZYL)-2-[2-(1H-IMIDAZOL-4-YL)ETHYL] HETNAM 2 RC7 -5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETALDEHYDE FORMUL RC7 C17 H18 N4 O4 RESIDUE RC8 61 CONECT C2 3 N2 N1 N3 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT C9 4 C10 N9 C11 H9 CONECT C10 4 C9 H10 H10A H10B CONECT C12 4 C15 C13 N2 H12 CONECT C14 4 C13 H14 H14A H14B CONECT O1 2 C15 HO1 CONECT C15 4 C12 O1 H15 H15A CONECT C13 4 C12 C14 H13 H13A CONECT N2 3 C2 C12 HN2 CONECT N1 2 C2 C6 CONECT N9 3 C4 C8 C9 CONECT C11 4 C9 H11 H11A H11B CONECT N7 2 C5 C8 CONECT N3 2 C2 C4 CONECT N6 3 C6 CA' HN6 CONECT CA' 4 N6 C1' HA' HA'A CONECT C1' 3 CA' C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' C1B CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT C1B 3 C4' N1B C2B CONECT N1B 2 C1B C5B CONECT C5B 3 N1B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B C2B H3B CONECT C2B 3 C1B C3B H2B CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN6 1 N6 CONECT HA' 1 CA' CONECT HA'A 1 CA' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B END HET RC8 61 HETNAM RC8 (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)ami HETNAM 2 RC8 no]-9H-purin-2-yl}amino)butan-1-ol FORMUL RC8 C24 H29 N7 O1 RESIDUE RCA 37 CONECT O2 1 C2 CONECT C3 3 C4 C5 C2 CONECT C4 4 C3 H43 H42 H41 CONECT C5 3 C3 N1 C6 CONECT C1 3 N1 N2 O1 CONECT N1 3 C5 C1 H1 CONECT C2 3 O2 C3 N2 CONECT N2 3 C1 C2 H2 CONECT O1 1 C1 CONECT C11 4 N4 C12 C7 H11 CONECT O4 1 C10 CONECT O3 1 C9 CONECT N4 3 C11 C10 H4 CONECT C10 3 O4 N4 N3 CONECT C12 4 C11 O5 H122 H121 CONECT O5 2 C12 H5 CONECT C7 4 C11 C9 C6 C8 CONECT N3 3 C10 C9 H3 CONECT C9 3 O3 C7 N3 CONECT C6 4 C5 C7 H62 H61 CONECT C8 4 C7 H83 H82 H81 CONECT H43 1 C4 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H11 1 C11 CONECT H4 1 N4 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H5 1 O5 CONECT H3 1 N3 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H83 1 C8 CONECT H82 1 C8 CONECT H81 1 C8 END HET RCA 37 HETSYN RCA HYDROXYMETHYL-HYDROTHYMYL-THYMINE; 5-[THYMIN-6-YL]METHY HETSYN 2 RCA L-6-HYDRO-6-HYDROXYMETHYL-THYMINE HETNAM RCA 6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6-DIOXOHEXAHYDROPYRIMI HETNAM 2 RCA DIN-5-YL]METHYL}-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL RCA C12 H16 N4 O5 RESIDUE RCB 78 CONECT C1A 4 O1A C2A O5A H1A CONECT O1A 2 C1A C4B CONECT C1B 4 O1B C2B O5B H1B CONECT O1B 2 C1B C4C CONECT C1C 4 O1C C2C O5C H1C CONECT O1C 2 C1C C1D CONECT C1D 3 O1C C2D C6D CONECT N1D 3 O2D O3D C4D CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C2D 3 C1D C3D H2D CONECT O2D 1 N1D CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C3D 3 C2D C4D H3D CONECT O3D 1 N1D CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C4A HO4A CONECT C4B 4 O1A C3B C5B H4B CONECT C4C 4 O1B C3C C5C H4C CONECT C4D 3 N1D C3D C5D CONECT C5A 4 C4A O5A C6A H5A CONECT O5A 2 C1A C5A CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C1B C5B CONECT C5C 4 C4C O5C C6C H5C CONECT O5C 2 C1C C5C CONECT C5D 3 C4D C6D H5D CONECT C6A 4 C5A O6A H6A H6AA CONECT O6A 2 C6A HO6A CONECT C6B 4 C5B O6B H6B H6BA CONECT O6B 2 C6B HO6B CONECT C6C 4 C5C O6C H6C H6CA CONECT O6C 2 C6C HO6C CONECT C6D 3 C1D C5D H6D CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H2D 1 C2D CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H3D 1 C3D CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H4B 1 C4B CONECT H4C 1 C4C CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H5C 1 C5C CONECT H5D 1 C5D CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT HO6A 1 O6A CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT HO6B 1 O6B CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT HO6C 1 O6C CONECT H6D 1 C6D END HET RCB 78 HETSYN RCB p-nitrophenyl beta-D-cellotrioside HETNAM RCB 4-nitrophenyl beta-D-glucopyranosyl-(1->4)-beta-D-gluco HETNAM 2 RCB pyranosyl-(1->4)-beta-D-glucopyranoside FORMUL RCB C24 H35 N1 O18 RESIDUE RCC 84 CONECT NA 2 C1A C4A CONECT NB 3 C1B C4B HNB CONECT OB 1 C4B CONECT NC 3 C1C C4C HNC CONECT OC 1 CHC CONECT ND 3 C1D C4D HND CONECT C1A 3 NA C2A CHA CONECT O1A 1 CGA CONECT C1B 3 NB C2B CHB CONECT C1C 3 NC C2C CHC CONECT C1D 3 ND C2D CHD CONECT O1D 1 CGD CONECT C2A 4 C1A C3A CAA H2A CONECT O2A 2 CGA HO2A CONECT C2B 3 C1B C3B CMB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT O2D 2 CED CGD CONECT C3A 4 C2A C4A CMA H3A CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 3 NB OB C3B CONECT C4C 3 NC C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 3 C3B CBB HAB CONECT CAC 4 C3C CBC HAC HACA CONECT CAD 3 C3D CBD OBD CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 3 CAB HBB HBBA CONECT CBC 4 CAC HBC HBCA HBCB CONECT CBD 4 CAD CGD CHA HBD CONECT OBD 1 CAD CONECT CED 4 O2D HED HEDA HEDB CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C1B C4A HHB CONECT CHC 3 OC C1C HHC CONECT CHD 4 C1D C4C HHD HHDA CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT HNB 1 NB CONECT HNC 1 NC CONECT HND 1 ND CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HBD 1 CBD CONECT HED 1 CED CONECT HEDA 1 CED CONECT HEDB 1 CED CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HHDA 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD CONECT HO2A 1 O2A END HET RCC 84 HETSYN RCC Red chlorophyll catabolite HETNAM RCC 3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihy HETNAM 2 RCC dro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-f HETNAM 3 RCC ormyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbony HETNAM 4 RCC l)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)- HETNAM 5 RCC ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic HETNAM 6 RCC acid FORMUL RCC C35 H38 N4 O7 RESIDUE RCE 38 CONECT P 4 O1P O2P O3P O5' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' O2A C3' H2' CONECT O2A 2 C2' C6' CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' C6' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 O2A C4' C7' H6' CONECT C7' 4 C6' H7' H7'A H7'B CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3P 1 O3P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' CONECT HN3 1 N3 END HET RCE 38 HETNAM RCE 1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-beta-D- HETNAM 2 RCE gulofuranosyl}pyrimidine-2,4(1H,3H)-dione FORMUL RCE C11 H15 N2 O9 P1 RESIDUE RCL 55 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET RCL 55 HETNAM RCL RICINOLEIC ACID FORMUL RCL C18 H34 O3 RESIDUE RCM 31 CONECT O2 1 C14 CONECT C14 3 O2 N3 N2 CONECT N3 3 C14 C17 C12 CONECT C17 4 N3 H1 H2 H3 CONECT C12 3 N3 O1 C11 CONECT O1 1 C12 CONECT N2 3 C14 C11 H4 CONECT C11 4 C12 N2 C10 H5 CONECT C10 4 C11 C7 H6 H7 CONECT C7 3 C10 C2 C8 CONECT C2 3 C7 C3 C1 CONECT C8 3 C7 N1 H8 CONECT N1 3 C8 C3 H9 CONECT C3 3 C2 N1 C4 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 H10 CONECT C6 3 C5 C1 H11 CONECT C1 3 C2 C6 H12 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 N2 CONECT H5 1 C11 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C8 CONECT H9 1 N1 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C1 END HET RCM 31 HETNAM RCM (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazo HETNAM 2 RCM lidine-2,4-dione FORMUL RCM C13 H12 Cl1 N3 O2 RESIDUE RCO 14 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 H1 CONECT O3 2 C3 H3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 O1 CONECT H3 1 O3 END HET RCO 14 HETSYN RCO 1,3-BENZENEDIOL; 1,3-DIHYDROXYBENZENE HETNAM RCO RESORCINOL FORMUL RCO C6 H6 O2 RESIDUE RCP 71 CONECT C29 4 C30 N26 H291 H292 CONECT C30 4 C29 O28 H301 H302 CONECT O28 2 C30 C28 CONECT C28 4 O28 C27 H281 H282 CONECT C27 4 C28 N26 H271 H272 CONECT N26 3 C29 C27 C26 CONECT C26 3 N26 O26 C25 CONECT O26 1 C26 CONECT C25 4 C26 C24 C23 H25 CONECT C24 4 C25 N20 H241 H242 CONECT C23 4 C25 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 N20 H211 H212 CONECT N20 3 C24 C21 C20 CONECT C20 4 N20 C19 C17 H20 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 N15 H181 H182 CONECT C17 4 C20 C16 H171 H172 CONECT C16 4 C17 N15 H161 H162 CONECT N15 3 C18 C16 C15 CONECT C15 3 N15 O15 C14 CONECT O15 1 C15 CONECT C14 3 C15 C1 C13 CONECT C1 3 C14 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C13 C9 CONECT C13 3 C14 C8 C12 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H25 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 END HET RCP 71 HETNAM RCP (3R)-1'-(9-ANTHRYLCARBONYL)-3-(MORPHOLIN-4-YLCARBONYL)- HETNAM 2 RCP 1,4'-BIPIPERIDINE FORMUL RCP C30 H35 N3 O3 RESIDUE RCS 39 CONECT S1 4 N2 O5 O6 C14 CONECT C1 4 RE1 C2 C4 H13 CONECT O1 1 C6 CONECT C2 4 C1 RE1 C3 C9 CONECT O2 1 C7 CONECT C3 4 RE1 C2 C5 H10 CONECT O3 1 C8 CONECT C4 4 C1 RE1 C5 H12 CONECT C5 4 RE1 C3 C4 H11 CONECT C6 2 O1 RE1 CONECT C7 2 RE1 O2 CONECT C8 2 RE1 O3 CONECT C9 3 C2 N1 O4 CONECT N1 3 C9 C10 H1 CONECT C10 4 N1 C11 H2 H3 CONECT O4 1 C9 CONECT C11 3 C10 C12 C16 CONECT N2 3 S1 H4 H5 CONECT O5 1 S1 CONECT C12 3 C11 C13 H6 CONECT O6 1 S1 CONECT C13 3 C12 C14 H7 CONECT C14 3 S1 C13 C15 CONECT C15 3 C14 C16 H8 CONECT C16 3 C11 C15 H9 CONECT H1 1 N1 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 N2 CONECT H5 1 N2 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C3 CONECT H11 1 C5 CONECT H12 1 C4 CONECT H13 1 C1 END HET RCS 39 HETNAM RCS triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenz HETNAM 2 RCS ene-sulfonamide rhenium(I) FORMUL RCS C16 H13 N2 O6 Re1 S1 RESIDUE RCY 36 CONECT C1C 4 C1X H1C H1CA H1CB CONECT O1G 1 C1P CONECT O1H 1 C1Q CONECT O1J 1 N1V CONECT C1L 4 C1P C1S H1L H1LA CONECT C1M 4 C1U C1W H1M H1MA CONECT C1P 3 O1G C1L N1R CONECT C1Q 3 O1H N1R C1S CONECT N1R 3 C1P C1Q C1U CONECT C1S 4 C1L C1Q H1S H1SA CONECT C1U 4 C1M N1R C1X H1U CONECT C1V 4 C1X H1V H1VA H1VB CONECT N1V 3 O1J C1W C1X CONECT C1W 4 C1M N1V C1Y C1Z CONECT C1X 4 C1C C1U C1V N1V CONECT C1Y 4 C1W H1Y H1YA H1YB CONECT C1Z 4 C1W H1Z H1ZA H1ZB CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1CB 1 C1C CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1S 1 C1S CONECT H1SA 1 C1S CONECT H1U 1 C1U CONECT H1V 1 C1V CONECT H1VA 1 C1V CONECT H1VB 1 C1V CONECT H1Y 1 C1Y CONECT H1YA 1 C1Y CONECT H1YB 1 C1Y CONECT H1Z 1 C1Z CONECT H1ZA 1 C1Z CONECT H1ZB 1 C1Z END HET RCY 36 HETSYN RCY 3-Maleimido-PROXYL (bound form) HETNAM RCY (3'R)-1'-oxyl-2',2',5',5'-tetramethyl-1,3'-bipyrrolidin HETNAM 2 RCY e-2,5-dione FORMUL RCY C12 H19 N2 O3 RESIDUE RCZ 73 CONECT N1 3 C12 C10 RU CONECT C6 3 C5 N3 C7 CONECT C5 3 C6 C4 C1 CONECT C4 3 C5 C3 H4 CONECT N4 2 C13 C7 CONECT N3 2 C6 C15 CONECT C2 3 N2 C3 H2 CONECT CL 1 C18 CONECT C18 3 CL C14 C17 CONECT C14 3 C18 C13 H14 CONECT C13 3 N4 C14 C15 CONECT C15 3 N3 C13 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C18 C16 H17 CONECT C7 3 C6 N4 C8 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 C11 H9 CONECT C11 3 C9 C12 H11 CONECT C12 3 N1 C11 H12 CONECT C10 3 N1 C8 C1 CONECT N2 3 C2 RU C1 CONECT C3 3 C4 C2 H3 CONECT C1 3 C5 C10 N2 CONECT N5 3 RU C20 C19 CONECT C20 3 N5 C21 H20 CONECT C21 3 C20 N6 H21 CONECT N6 2 C21 C22 CONECT C19 3 N5 C22 C26 CONECT C22 3 N6 C19 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N7 C26 CONECT N7 2 C25 C27 CONECT C27 3 N7 C28 H27 CONECT C28 3 C27 N8 H28 CONECT C26 3 C19 C25 N8 CONECT N8 3 RU C28 C26 CONECT N9 3 RU C30 C29 CONECT C30 3 N9 C31 H30 CONECT C31 3 C30 N10 H31 CONECT N10 2 C31 C32 CONECT C32 3 N10 C29 C33 CONECT C29 3 N9 C32 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 N11 CONECT C36 3 C29 C35 N12 CONECT N12 3 RU C36 C38 CONECT N11 2 C35 C37 CONECT C37 3 N11 C38 H37 CONECT C38 3 N12 C37 H38 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 END HET RCZ 73 HETNAM RCZ Ru(TAP)2(Cl-dppz) complex FORMUL RCZ C38 H21 Cl1 N12 Ru1 2+ RESIDUE RDA 46 CONECT C7 4 O4 H71 H72 H73 CONECT O4 2 C7 C6 CONECT C6 3 O4 O3 C5 CONECT O3 1 C6 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 O2 C3 CONECT O2 2 C4 HO2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O1 C1 CONECT O1 2 C2 HO1 CONECT C1 3 C2 CL C8 CONECT CL 1 C1 CONECT C8 3 C5 C1 C9 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O5 N1 CONECT O5 1 C11 CONECT N1 3 C11 C12 HN1 CONECT C12 3 N1 C18 C13 CONECT C18 3 C12 C17 H18 CONECT C17 3 C18 O8 C15 CONECT O8 2 C17 HO8 CONECT C15 3 C17 O7 C14 CONECT O7 2 C15 C16 CONECT C16 4 O7 H161 H162 H163 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 O6 CONECT O6 2 C13 HO6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN1 1 N1 CONECT H18 1 C18 CONECT HO8 1 O8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H14 1 C14 CONECT HO6 1 O6 END HET RDA 46 HETNAM RDA METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AM HETNAM 2 RDA INO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE FORMUL RDA C18 H18 Cl1 N1 O8 RESIDUE RDC 42 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 O5 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 O6 H14 CONECT C15 4 C14 C16 O6 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 O1 H17 CONECT C18 4 C17 H181 H182 H183 CONECT O1 2 C1 C17 CONECT O2 1 C1 CONECT O3 2 C3 HO3 CONECT O4 2 C5 HO4 CONECT CL1 1 C6 CONECT O5 1 C9 CONECT O6 2 C14 C15 CONECT H4 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET RDC 42 HETSYN RDC MONORDEN HETNAM RDC RADICICOL FORMUL RDC C18 H17 Cl1 O6 RESIDUE RDD 29 CONECT C2 3 N3 O2 N1 CONECT C6 3 O6 N5 N1 CONECT C4 3 N5 O4 N3 CONECT O6 1 C6 CONECT N5 3 C6 C4 HN5 CONECT O4 1 C4 CONECT N3 3 C2 C4 HN3 CONECT O2 1 C2 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT HN5 1 N5 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET RDD 29 HETNAM RDD 1-beta-D-ribofuranosyl-1,3,5-triazinane-2,4,6-trione FORMUL RDD C8 H11 N3 O7 RESIDUE RDE 47 CONECT CAC 4 OAP HAC1 HAC2 HAC3 CONECT OAP 2 CAC CBA CONECT CBA 3 OAP CAW CAY CONECT CAW 3 CBA OAN CAJ CONECT OAN 2 CAW CAA CONECT CAA 4 OAN HAA1 HAA2 HAA3 CONECT CAJ 3 CAW CAS HAJ1 CONECT CAS 3 CAJ NAD CAZ CONECT NAD 3 CAS HAD HAC CONECT CAZ 3 CAS OAO CAY CONECT OAO 2 CAZ CAB CONECT CAB 4 OAO HAB1 HAB2 HAB3 CONECT CAY 3 CBA CAZ CAM CONECT CAM 4 CAY CAL HAM1 HAM2 CONECT CAL 4 CAM OAQ HAL1 HAL2 CONECT OAQ 2 CAL CAR CONECT CAR 3 OAQ OAE CAX CONECT OAE 1 CAR CONECT CAX 3 CAR CAK CAU CONECT CAK 3 CAX CAV HAK1 CONECT CAV 3 CAK CLAH CAT CONECT CLAH 1 CAV CONECT CAT 3 CAV OAF CAI CONECT OAF 2 CAT HAA CONECT CAI 3 CAT CAU HAI1 CONECT CAU 3 CAX CAI OAG CONECT OAG 2 CAU HAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ1 1 CAJ CONECT HAD 1 NAD CONECT HAC 1 NAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAA 1 OAF CONECT HAI1 1 CAI CONECT HAB 1 OAG END HET RDE 47 HETNAM RDE 2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DI HETNAM 2 RDE HYDROXYBENZOATE FORMUL RDE C18 H20 Cl1 N1 O7 RESIDUE RDF 71 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 P CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT P 4 O1 O1P O2P N CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT N 3 P CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H6 CONECT CA1 4 N1 C7 CB1 HA1 CONECT C7 3 CA1 O6 OXT CONECT O6 1 C7 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 NE1 HD1 CONECT CD21 3 CG1 CE2 CE3 CONECT NE1 3 CD11 CE2 HE1 CONECT CE2 3 CD21 NE1 CZ2 CONECT CE3 3 CD21 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C7 HXT CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HOP2 1 O2P CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H6 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1 CD11 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET RDF 71 HETSYN RDF PHOSPHORAMIDON HETNAM RDF N-ALPHA-L-RHAMNOPYRANOSYLOXY(HYDROXYPHOSPHINYL)-L-LEUCY HETNAM 2 RDF L-L-TRYPTOPHAN FORMUL RDF C23 H34 N3 O10 P1 RESIDUE RDI 48 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 C7 H2 CONECT C3 3 C2 C4 O3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 O4 CONECT C6 4 C5 C7 CL1 H6 CONECT C7 4 C2 C6 C8 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 O6 H14 CONECT C15 4 C14 C16 O6 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 O1 H17 CONECT C18 4 C17 H181 H182 H183 CONECT O1 2 C1 C17 CONECT O2 1 C1 CONECT O3 1 C3 CONECT O4 1 C5 CONECT CL1 1 C6 CONECT O5 1 C9 CONECT O6 2 C14 C15 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET RDI 48 HETNAM RDI RADICICOL FORMUL RDI C18 H23 Cl1 O6 RESIDUE RDL 37 CONECT O15 2 C15 H15O CONECT C15 4 O15 C14 H151 H152 CONECT C14 4 C15 O14 C13 H141 CONECT O14 2 C14 H14O CONECT C13 4 C14 O13 C12 H131 CONECT O13 2 C13 H13O CONECT C12 4 C13 O12 C11 H121 CONECT O12 2 C12 H12O CONECT C11 4 C12 N9 H111 H112 CONECT N9 3 C11 C8 C10 CONECT C8 3 N9 O8 C7 CONECT O8 1 C8 CONECT C7 3 C8 O7 N6 CONECT O7 1 C7 CONECT C10 3 N9 C5 N1 CONECT C5 3 C10 N6 C4 CONECT N6 3 C7 C5 HN6 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C10 C2 HN1 CONECT O2 1 C2 CONECT H15O 1 O15 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H14O 1 O14 CONECT H131 1 C13 CONECT H13O 1 O13 CONECT H121 1 C12 CONECT H12O 1 O12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN6 1 N6 CONECT HN3 1 N3 CONECT HN1 1 N1 END HET RDL 37 HETNAM RDL 6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE FORMUL RDL C11 H14 N4 O8 RESIDUE RDP 25 CONECT O1P 1 P CONECT P 4 O1P O2P O3P O1' CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O1' 2 P C1' CONECT C1' 4 O1' C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET RDP 25 HETNAM RDP ALPHA-D-RIBOSE-1-PHOSPHATE FORMUL RDP C5 H11 O8 P1 RESIDUE RDR 54 CONECT O15 2 C10 H15 CONECT C10 4 O15 C6 H101 H102 CONECT C6 4 C10 N2 H61 H62 CONECT N2 3 C6 C5 C1 CONECT C5 3 N2 C7 C9 CONECT C7 3 C5 C11 C3 CONECT C11 3 C7 N16 H11 CONECT N16 2 C11 C14 CONECT C14 3 N16 C9 H14 CONECT C9 3 C5 C14 H9 CONECT C3 3 C7 C1 H3 CONECT C1 3 N2 C3 C4 CONECT C4 4 C1 N8 H41 H42 CONECT N8 3 C4 C12 C13 CONECT C12 3 N8 O18 C17 CONECT O18 1 C12 CONECT C17 4 C12 N20 H171 H172 CONECT N20 3 C17 C19 S21 CONECT C19 4 N20 C13 H191 H192 CONECT C13 4 N8 C19 H131 H132 CONECT S21 4 N20 O23 O24 C22 CONECT O23 1 S21 CONECT O24 1 S21 CONECT C22 3 S21 C25 S26 CONECT C25 3 C22 C27 H25 CONECT C27 3 C25 C28 C29 CONECT C28 3 C27 S26 C30 CONECT S26 2 C22 C28 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 CL33 C31 CONECT CL33 1 C32 CONECT C31 3 C32 C29 H31 CONECT C29 3 C27 C31 H29 CONECT H15 1 O15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H29 1 C29 END HET RDR 54 HETNAM RDR 4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-1-{[1-(2-HYDRO HETNAM 2 RDR XYETHYL)-1H-PYRROLO[3,2-C]PYRIDIN-2-YL]METHYL}PIPERAZIN HETNAM 3 RDR -2-ONE FORMUL RDR C22 H21 Cl1 N4 O4 S2 RESIDUE RDT 37 CONECT CAA 4 OAK HAA HAAA HAAB CONECT CAB 4 OAL HAB HABA HABB CONECT CAC 4 CAQ HAC HACA HACB CONECT NAD 3 SAS HNAD HNAA CONECT OAE 1 SAS CONECT OAF 1 SAS CONECT CAG 3 CAM CAN HAG CONECT CAH 3 CAO CAP HAH CONECT CAI 4 CAJ CAM HAI HAIA CONECT CAJ 4 CAI NAR HAJ HAJA CONECT OAK 2 CAA CAN CONECT OAL 2 CAB CAO CONECT CAM 3 CAG CAI CAP CONECT CAN 3 CAG OAK CAO CONECT CAO 3 CAH OAL CAN CONECT CAP 3 CAH CAM CAQ CONECT CAQ 4 CAC CAP NAR HAQ CONECT NAR 3 CAJ CAQ SAS CONECT SAS 4 NAD OAE OAF NAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAQ 1 CAQ END HET RDT 37 HETNAM RDT (1R)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1 HETNAM 2 RDT H)-sulfonamide FORMUL RDT C12 H18 N2 O4 S1 RESIDUE RE 1 END HET RE 1 HETNAM RE RHENIUM FORMUL RE Re1 RESIDUE RE0 29 CONECT N 3 CA HN H2 CONECT CA 4 N CB C H9 CONECT CB 4 CA CG H10 H10A CONECT CG 4 CB OG CD1 CD2 CONECT OG 2 CG HOG CONECT CD1 3 CG OD1 NE1 CONECT OD1 1 CD1 CONECT NE1 3 CD1 CE2 HNE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 H17 CONECT CH2 3 CZ2 CZ3 H18 CONECT CZ3 3 CH2 CE3 H19 CONECT CE3 3 CZ3 CD2 H20 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT H9 1 CA CONECT H10 1 CB CONECT H10A 1 CB CONECT HOG 1 OG CONECT HNE1 1 NE1 CONECT H17 1 CZ2 CONECT H18 1 CH2 CONECT H19 1 CZ3 CONECT H20 1 CE3 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET RE0 29 HETNAM RE0 3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-al HETNAM 2 RE0 anine FORMUL RE0 C11 H12 N2 O4 RESIDUE RE1 43 CONECT N2 4 C4 H1 H2 H3 CONECT C4 4 N2 C5 H4 H5 CONECT C5 3 C4 N3 O3 CONECT N3 3 C5 C6 H6 CONECT C6 4 N3 C7 C13 H7 CONECT C7 4 C6 C8 H8 H9 CONECT C8 4 C7 C9 H10 H11 CONECT C9 4 C8 C10 H12 H13 CONECT C10 4 C9 C11 H14 H15 CONECT C11 3 C10 N4 O6 CONECT N4 3 C11 C12 H16 CONECT C12 4 N4 P1 C14 H17 CONECT P1 4 C12 O7 O8 O9 CONECT O3 1 C5 CONECT C13 3 C6 O4 O5 CONECT O4 1 C13 CONECT O5 1 C13 CONECT O6 1 C11 CONECT C14 4 C12 H18 H19 H20 CONECT O7 1 P1 CONECT O8 1 P1 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 N3 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 N4 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C14 CONECT O9 2 P1 H9O CONECT H9O 1 O9 END HET RE1 43 HETNAM RE1 GLYCYL-L-A-AMINOPIMELYL-E-(D-2-AMINOETHYL)PHOSPHONATE FORMUL RE1 C11 H21 N3 O7 P1 1- RESIDUE RE2 31 CONECT C2 3 C3 C1 O16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O17 CONECT C8 4 C7 C9 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 C1 CONECT C1 3 C2 C6 H1 CONECT O17 2 C4 HO17 CONECT O16 2 C2 HO16 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 O15 C11 CONECT O15 2 C12 HO15 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO17 1 O17 CONECT HO16 1 O16 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HO15 1 O15 CONECT H11 1 C11 CONECT H10 1 C10 END HET RE2 31 HETSYN RE2 Dihydroresveratrol HETNAM RE2 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol FORMUL RE2 C14 H14 O3 RESIDUE RE3 29 CONECT N 3 CA HN H2 CONECT CA 4 N CB C H9 CONECT CB 4 CA CG H10 H10A CONECT CG 4 CB OG CD1 CD2 CONECT OG 2 CG HOG CONECT CD1 3 CG OD1 NE1 CONECT OD1 1 CD1 CONECT NE1 3 CD1 CE2 HNE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 H17 CONECT CH2 3 CZ2 CZ3 H18 CONECT CZ3 3 CH2 CE3 H19 CONECT CE3 3 CZ3 CD2 H20 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT H9 1 CA CONECT H10 1 CB CONECT H10A 1 CB CONECT HOG 1 OG CONECT HNE1 1 NE1 CONECT H17 1 CZ2 CONECT H18 1 CH2 CONECT H19 1 CZ3 CONECT H20 1 CE3 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET RE3 29 HETNAM RE3 3-[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-al HETNAM 2 RE3 anine FORMUL RE3 C11 H12 N2 O4 RESIDUE RE8 41 CONECT OB4 2 SB H16 CONECT SB 4 OB4 OB2 OB3 C14 CONECT OB2 1 SB CONECT OB3 1 SB CONECT C14 3 SB C13 C15 CONECT C13 3 C14 C12 H1 CONECT C12 3 C13 C11 H2 CONECT C15 3 C14 C20 C16 CONECT C20 3 C15 C19 C11 CONECT C19 3 C20 C18 H3 CONECT C18 3 C19 C17 H4 CONECT C17 3 C18 C16 H5 CONECT C16 3 C15 C17 H6 CONECT C11 3 C12 C20 N2 CONECT N2 2 C11 N1 CONECT N1 2 N2 C1 CONECT C1 3 N1 C10 C2 CONECT C10 3 C1 C9 C5 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H10 CONECT C7 3 C8 C6 H11 CONECT C6 3 C7 C5 H12 CONECT C5 3 C10 C6 C4 CONECT C4 3 C5 C3 H13 CONECT C3 3 C4 C2 H14 CONECT C2 3 C1 C3 OA1 CONECT OA1 2 C2 H15 CONECT H1 1 C13 CONECT H2 1 C12 CONECT H3 1 C19 CONECT H4 1 C18 CONECT H5 1 C17 CONECT H6 1 C16 CONECT H9 1 C9 CONECT H10 1 C8 CONECT H11 1 C7 CONECT H12 1 C6 CONECT H13 1 C4 CONECT H14 1 C3 CONECT H15 1 OA1 CONECT H16 1 OB4 END HET RE8 41 HETSYN RE8 Acid red 88 HETNAM RE8 4-[(E)-(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1 HETNAM 2 RE8 -sulfonic acid FORMUL RE8 C20 H14 N2 O4 S1 RESIDUE RE9 50 CONECT C1 4 C2 C9 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 C18 CONECT C7 4 C6 C8 C10 C19 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C1 C5 C8 CONECT C10 4 C7 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O1 O2 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 3 C6 H181 H182 CONECT C19 4 C7 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O1 1 C15 CONECT O2 2 C15 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO2 1 O2 END HET RE9 50 HETNAM RE9 6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDE HETNAM 2 RE9 N-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID FORMUL RE9 C20 H28 O2 RESIDUE REA 50 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O1 O2 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O1 1 C15 CONECT O2 2 C15 HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO2 1 O2 END HET REA 50 HETNAM REA RETINOIC ACID FORMUL REA C20 H28 O2 RESIDUE REB 42 CONECT C10 3 C09 C11 H10 CONECT N12 3 C11 N13 HN12 CONECT C15 4 C14 C16 H15 H15A CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C24 4 C21 C25 H24 H24A CONECT C02 3 C03 C07 H02 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 N06 N17 CONECT N06 2 C05 C07 CONECT C07 3 C02 N06 N08 CONECT N08 3 C07 C09 HN08 CONECT C09 3 C10 N08 N13 CONECT C11 3 C10 N12 C14 CONECT N13 2 N12 C09 CONECT C14 4 C15 C11 C16 H14 CONECT C16 4 C15 C14 H16 H16A CONECT N17 3 C05 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C20 C18 H19 CONECT C23 3 C22 C18 H23 CONECT C25 2 C24 N26 CONECT N26 1 C25 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H02 1 C02 CONECT H03 1 C03 CONECT HN08 1 N08 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H23 1 C23 CONECT HN12 1 N12 END HET REB 42 HETNAM REB [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin- HETNAM 2 REB 2-yl}amino)phenyl]acetonitrile FORMUL REB C18 H17 N7 RESIDUE REC 47 CONECT O14 1 C13 CONECT C13 3 O14 O15 C4 CONECT O15 2 C13 H15 CONECT C4 3 C13 N5 C3 CONECT N5 2 C4 C6 CONECT C3 3 C4 C16 C2 CONECT C16 3 C3 H161 H162 CONECT C2 4 C3 S1 H2C1 H2C2 CONECT S1 2 C2 C6 CONECT C6 4 N5 S1 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9 OXT CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 CA1 CONECT O12 1 C11 CONECT CA1 4 C11 CB1 HA11 HA12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 4 CG1 CE1 HD11 HD12 CONECT CE1 4 CD1 NZ1 CZ1 HE1 CONECT NZ1 3 CE1 HZ11 HZ12 CONECT CZ1 3 CE1 OH1 O CONECT OH1 1 CZ1 CONECT O 2 CZ1 H CONECT OXT 2 C8 HOT CONECT H15 1 O15 CONECT H6 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H7 1 C7 CONECT H10 1 N10 CONECT HOT 1 OXT CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HE1 1 CE1 CONECT HZ11 1 NZ1 CONECT HZ12 1 NZ1 CONECT H 1 O END HET REC 47 HETSYN REC (2R)-2-[(R)-{[(6R)-6-amino-6-carboxyhexanoyl]amino}(car HETSYN 2 REC boxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine- HETSYN 3 REC 4-carboxylic acid HETNAM REC CEPHALOSPORIN FORMUL REC C15 H21 N3 O7 S1 RESIDUE RED 28 CONECT C1 3 O1 OXT C2 CONECT O1 1 C1 CONECT OXT 2 C1 HO CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C5 C7 S6 H6 CONECT C7 4 C6 C8 H72 H71 CONECT C8 4 C7 S8 H82 H81 CONECT S8 2 C8 H8S CONECT S6 2 C6 H6S CONECT HO 1 OXT CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H6 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H8S 1 S8 CONECT H6S 1 S6 END HET RED 28 HETNAM RED DIHYDROLIPOIC ACID FORMUL RED C8 H16 O2 S2 RESIDUE REE 25 CONECT C1 3 O1 C2 O2 CONECT N1 3 N2 C3 HN1 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT N2 4 N1 C4 C5 C6 CONECT O2 2 C1 HO2 CONECT C3 4 N1 C2 H3 H3A CONECT C4 4 N2 H4 H4A H4B CONECT C5 4 N2 H5 H5A H5B CONECT C6 4 N2 H6 H6A H6B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET REE 25 HETNAM REE 2-(2-carboxyethyl)-1,1,1-trimethyldiazanium FORMUL REE C6 H15 N2 O2 1+ RESIDUE REF 28 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 O5 C10 CONECT O5 2 C4 C6 CONECT C6 3 C1 O5 O24 CONECT C7 3 C3 C8 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 O20 CONECT C10 3 C4 C9 O19 CONECT C11 3 C2 O12 C16 CONECT O12 2 C11 C13 CONECT C13 3 C7 O12 O21 CONECT C14 3 C1 C15 H14 CONECT C15 3 C14 C16 O23 CONECT C16 3 C11 C15 O22 CONECT O19 2 C10 HO19 CONECT O20 2 C9 HO20 CONECT O21 1 C13 CONECT O22 2 C16 HO22 CONECT O23 2 C15 HO23 CONECT O24 1 C6 CONECT H8 1 C8 CONECT H14 1 C14 CONECT HO19 1 O19 CONECT HO20 1 O20 CONECT HO22 1 O22 CONECT HO23 1 O23 END HET REF 28 HETSYN REF Ellagic acid, 4,4',5,5',6,6'-Hexahydroxydiphenic acid 2 HETSYN 2 REF ,6,2',6'-dilactone HETNAM REF 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-di HETNAM 2 REF one FORMUL REF C14 H6 O8 RESIDUE REI 19 CONECT C1 2 RE O1 CONECT N1 3 RE C5 C6 CONECT O1 1 C1 CONECT C2 2 RE O2 CONECT N2 3 C5 C7 HN2 CONECT O2 1 C2 CONECT C3 2 RE O3 CONECT O3 1 C3 CONECT C5 3 N1 N2 H5 CONECT C6 3 N1 C7 H6 CONECT C7 3 N2 C6 H7 CONECT OW 3 RE HOW HOWA CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HOW 1 OW CONECT HOWA 1 OW END HET REI 19 HETNAM REI Tricarbonyl (aqua) (imidazole) rhenium(I) FORMUL REI C6 H6 N2 O4 Re1 1+ RESIDUE REJ 20 CONECT OXT 2 RE C CONECT O 1 C CONECT OG 2 CB HG CONECT N 4 RE CA H H2 CONECT C 3 OXT O CA CONECT CA 4 N C CB HA CONECT CB 4 OG CA HB2 HB3 CONECT C31 2 RE O31 CONECT O31 1 C31 CONECT C32 2 RE O32 CONECT O32 1 C32 CONECT C33 2 RE O33 CONECT O33 1 C33 CONECT HG 1 OG CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H2 1 N END HET REJ 20 HETNAM REJ Tricarbonyl (L-serine) rhenium(I) FORMUL REJ C6 H6 N1 O6 Re1 1+ RESIDUE REL 23 CONECT O6A 1 C6 CONECT C6 3 O6A O6B C5 CONECT O6B 2 C6 HOB CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 3 C2 O1 H1 CONECT O1 1 C1 CONECT HOB 1 O6B CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 END HET REL 23 HETSYN REL D-Glucuronate, alpha-D-glucofuranuronic acid HETNAM REL D-glucuronic acid FORMUL REL C6 H10 O7 RESIDUE REM 94 CONECT O41 1 S38 CONECT S38 4 O41 O40 C39 C37 CONECT O40 1 S38 CONECT C39 4 S38 C44 C43 C42 CONECT C44 4 C39 H44 H44A H44B CONECT C43 4 C39 H43 H43A H43B CONECT C42 4 C39 H42 H42A H42B CONECT C37 4 S38 C1 H37 H37A CONECT C1 4 C37 C4 C2 H1 CONECT C4 4 C1 C5 H4 H4A CONECT C5 3 C4 C7 C6 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C8 H10 CONECT C8 3 C10 C6 H8 CONECT C6 3 C5 C8 H6 CONECT C2 3 C1 O3 N11 CONECT O3 1 C2 CONECT N11 3 C2 C12 HN11 CONECT C12 4 N11 C15 C13 H12 CONECT C15 4 C12 C16 H15 H15A CONECT C16 3 C15 C18 N17 CONECT C18 3 C16 N20 H18 CONECT N20 2 C18 C19 CONECT C19 3 N20 N17 H19 CONECT N17 3 C16 C19 HN17 CONECT C13 3 C12 O14 N24 CONECT O14 1 C13 CONECT N24 3 C13 C21 HN24 CONECT C21 4 N24 C22 C27 H21 CONECT C22 4 C21 O25 C23 H22 CONECT O25 2 C22 HO25 CONECT C23 4 C22 C34 O26 H23 CONECT C34 4 C23 C36 C35 H34 CONECT C36 4 C34 C35 H36 H36A CONECT C35 4 C34 C36 H35 H35A CONECT O26 2 C23 HO26 CONECT C27 4 C21 C28 H27 H27A CONECT C28 4 C27 C33 C29 H28 CONECT C33 4 C28 C32 H33 H33A CONECT C32 4 C33 C31 H32 H32A CONECT C31 4 C32 C30 H31 H31A CONECT C30 4 C31 C29 H30 H30A CONECT C29 4 C28 C30 H29 H29A CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H6 1 C6 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN17 1 N17 CONECT HN24 1 N24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO25 1 O25 CONECT H23 1 C23 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO26 1 O26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H29 1 C29 CONECT H29A 1 C29 END HET REM 94 HETSYN REM remikiren HETNAM REM Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]- HETNAM 2 REM N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-di HETNAM 3 REM hydroxypropyl]-L-histidinamide FORMUL REM C33 H50 N4 O6 S1 RESIDUE REN 47 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C5 O4 CONECT C5 3 C3 C8 O6 CONECT C8 3 C5 C9 H8 CONECT C9 3 C8 C10 C1 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C14 C13 CONECT C14 4 N12 C16 C1 H14 CONECT C16 4 C14 C17 H16 H16A CONECT C17 3 C16 C25 C18 CONECT C25 3 C17 C24 H25 CONECT C24 3 C25 C21 H24 CONECT C21 3 C24 O22 C19 CONECT O22 2 C21 C23 CONECT C23 4 O22 H23 H23A H23B CONECT C19 3 C21 O20 C18 CONECT O20 2 C19 HO20 CONECT C18 3 C17 C19 H18 CONECT C1 3 C2 C9 C14 CONECT C13 4 N12 H13 H13A H13B CONECT O6 2 C5 C7 CONECT C7 4 O6 H7 H7A H7B CONECT O4 2 C3 HO4 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HO20 1 O20 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HO4 1 O4 END HET REN 47 HETSYN REN (1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1 HETSYN 2 REN ,2,3,4-tetrahydroisoquinolin-7-ol HETNAM REN (S)-reticuline FORMUL REN C19 H23 N1 O4 RESIDUE REO 5 CONECT RE 4 O12 O13 O14 O15 CONECT O12 1 RE CONECT O13 1 RE CONECT O14 1 RE CONECT O15 1 RE END HET REO 5 HETNAM REO PERRHENATE FORMUL REO O4 Re1 1- RESIDUE REP 29 CONECT N1 3 RE C7 C11 CONECT N2 3 RE C12 C16 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT C1 2 RE O1 CONECT C2 2 RE O2 CONECT C3 2 RE O3 CONECT C7 3 N1 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 C17 CONECT C11 3 N1 C10 C12 CONECT C12 3 N2 C11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 N2 C15 H161 CONECT C17 3 C10 C18 H171 CONECT C18 3 C13 C17 H181 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 END HET REP 29 HETNAM REP (1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I) FORMUL REP C15 H8 N2 O3 Re1 RESIDUE REQ 35 CONECT N1 3 RE C7 C11 CONECT N2 3 RE C12 C16 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT C1 2 RE O1 CONECT C2 2 RE O2 CONECT C3 2 RE O3 CONECT C7 3 N1 C8 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 C17 CONECT C11 3 N1 C10 C12 CONECT C12 3 N2 C11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 H12 CONECT C16 3 N2 C15 H13 CONECT C17 3 C10 C18 H14 CONECT C18 3 C13 C17 H15 CONECT C19 4 C9 H16 H17 H18 CONECT C20 4 C14 H19 H20 H21 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C20 END HET REQ 35 HETNAM REQ (1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I) FORMUL REQ C17 H12 N2 O3 Re1 RESIDUE RER 26 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 N3 C3A C4 CONECT N3 3 C3 H31N H32N CONECT C3A 4 C3 H3A1 H3A2 H3A3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C5A H5 CONECT O5 2 C1 C5 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT O1 2 C1 HO1 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HO1 1 O1 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H3A3 1 C3A CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A END HET RER 26 HETSYN RER VANCOSAMINE HETNAM RER (1R,3S,4S,5S)-3-amino-2,3,6-trideoxy-3-methyl-alpha-L-a HETNAM 2 RER rabino-hexopyranose FORMUL RER C7 H15 N1 O3 RESIDUE RES 24 CONECT O7 1 P CONECT P 4 O7 O5 O6 O4 CONECT O5 2 P H5 CONECT O6 2 P H6 CONECT O4 2 P C4 CONECT C4 4 O4 C3 H4C1 H4C2 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HA CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HB CONECT C1 3 C2 O1 N CONECT O1 1 C1 CONECT N 3 C1 ON H CONECT ON 2 N HN CONECT H5 1 O5 CONECT H6 1 O6 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H2 1 C2 CONECT HB 1 O2 CONECT H 1 N CONECT HN 1 ON END HET RES 24 HETNAM RES 4-PHOSPHO-D-ERYTHRONOHYDROXAMIC ACID FORMUL RES C4 H10 N1 O8 P1 RESIDUE RET 49 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O1 H15 CONECT O1 1 C15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET RET 49 HETNAM RET RETINAL FORMUL RET C20 H28 O1 RESIDUE REV 41 CONECT C01 3 C02 C06 O15 CONECT C02 3 C01 C03 O17 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 C19 CONECT C05 3 C04 C06 O18 CONECT C06 3 C01 C05 O13 CONECT C07 3 C08 C12 H2 CONECT C08 3 C07 C09 C19 CONECT C09 3 C08 C10 H3 CONECT C10 3 C09 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C07 C11 H6 CONECT O13 2 C06 C14 CONECT C14 4 O13 H7 H8 H9 CONECT O15 2 C01 C16 CONECT C16 4 O15 H10 H11 H12 CONECT O17 2 C02 H13 CONECT O18 2 C05 H14 CONECT C19 4 C04 C08 C20 H15 CONECT C20 4 C19 C21 H16 H17 CONECT C21 4 C20 H18 H19 H20 CONECT H1 1 C03 CONECT H2 1 C07 CONECT H3 1 C09 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 O17 CONECT H14 1 O18 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 END HET REV 41 HETNAM REV 2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol FORMUL REV C17 H20 O4 RESIDUE REW 66 CONECT C13 4 C14 C3 H131 H132 CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 O15 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 H21 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 C26 H23 CONECT C24 4 C23 C36 N25 H24 CONECT C11 3 C12 C10 H11 CONECT C12 3 C11 C7 H12 CONECT C33 3 C28 C32 H33 CONECT O38 1 C36 CONECT C36 3 C24 O38 O37 CONECT O37 2 C36 HO37 CONECT N25 3 C24 C28 C26 CONECT C28 3 C33 N25 C29 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 O34 C30 CONECT O34 2 C31 C35 CONECT C35 4 O34 H351 H352 H353 CONECT C30 3 C31 C29 H30 CONECT C29 3 C28 C30 H29 CONECT C26 3 C23 N25 O27 CONECT O27 1 C26 CONECT O15 2 C16 C14 CONECT C14 4 C13 O15 H141 H142 CONECT C3 3 C13 N4 C2 CONECT N4 2 C3 C5 CONECT C5 3 N4 O6 C7 CONECT O6 2 C5 C2 CONECT C2 3 C3 O6 C1 CONECT C1 4 C2 H11A H12A H13 CONECT C7 3 C12 C5 C8 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H33 1 C33 CONECT HO37 1 O37 CONECT H32 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 END HET REW 66 HETSYN REW 4-[2-(3-{[(2S,3S)-2-carboxy-1-(4-methoxyphenyl)-4-oxoaz HETSYN 2 REW etidin-3-yl]methyl}phenoxy)ethyl]-5-methyl-2-phenyl-1,3 HETSYN 3 REW -oxazol-3-ium HETNAM REW (2S,3S)-1-(4-METHOXYPHENYL)-3-(3-(2-(5-METHYL-2-PHENYLO HETNAM 2 REW XAZOL-4-YL)ETHOXY)BENZYL)-4-OXOAZETIDINE-2-CARBOXYLIC A HETNAM 3 REW CID FORMUL REW C30 H28 N2 O6 RESIDUE REX 52 CONECT C1 4 C2 C3 HC11 HC12 CONECT C2 4 C1 C4 HC21 HC22 CONECT C3 4 C1 C5 HC31 HC32 CONECT C4 4 C2 C10 HC41 HC42 CONECT C5 3 C3 N1 O1 CONECT N1 3 C5 C6 HN1 CONECT O1 1 C5 CONECT C6 4 N1 C7 C8 HC6 CONECT C7 3 C6 O2 N2 CONECT C8 4 C6 HC81 HC82 HC83 CONECT O2 1 C7 CONECT N2 3 C7 C9 HN2 CONECT C9 4 N2 C11 C12 HC9 CONECT C10 4 C4 N3 C13 H10 CONECT C11 4 C9 H111 H112 H113 CONECT C12 3 C9 O3 O4 CONECT O3 1 C12 CONECT O4 2 C12 HO4 CONECT N3 3 C10 C14 HN3 CONECT C13 3 C10 O6 O7 CONECT C14 3 N3 C15 O5 CONECT C15 4 C14 N4 H151 H152 CONECT O5 1 C14 CONECT N4 4 C15 HN41 HN42 HN43 CONECT O6 1 C13 CONECT O7 1 C13 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HN1 1 N1 CONECT HC6 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HN2 1 N2 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO4 1 O4 CONECT HN3 1 N3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 END HET REX 52 HETNAM REX GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANYL-D-ALANINE FORMUL REX C15 H26 N4 O7 RESIDUE REY 42 CONECT C1 4 C2 C3 HC11 HC12 CONECT C2 4 C1 C4 HC21 HC22 CONECT C3 4 C1 C5 HC31 HC32 CONECT C4 4 C2 C9 HC41 HC42 CONECT C5 3 C3 N1 O1 CONECT N1 3 C5 C6 HN1 CONECT O1 1 C5 CONECT C6 4 N1 C7 C8 HC6 CONECT C7 3 C6 O2 O6 CONECT C8 4 C6 HC81 HC82 HC83 CONECT O2 2 C7 HO2 CONECT C9 4 C4 N3 C10 HC9 CONECT N3 3 C9 C11 HN3 CONECT C10 3 C9 O4 O5 CONECT C11 3 N3 C12 O3 CONECT C12 4 C11 N4 H121 H122 CONECT O3 1 C11 CONECT N4 4 C12 HN41 HN42 HN43 CONECT O4 1 C10 CONECT O5 1 C10 CONECT O6 1 C7 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HN1 1 N1 CONECT HC6 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HO2 1 O2 CONECT HC9 1 C9 CONECT HN3 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 END HET REY 42 HETNAM REY GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANINE FORMUL REY C12 H21 N3 O6 RESIDUE REZ 35 CONECT CA1 4 CB1 C1 HA11 HA12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 4 CG1 CE1 HD11 HD12 CONECT CE1 4 CD1 NZ1 CZ1 HE1 CONECT NZ1 3 CE1 HZ11 HZ12 CONECT CZ1 3 CE1 OH1 OH2 CONECT OH1 2 CZ1 HH1 CONECT OH2 1 CZ1 CONECT C1 3 CA1 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HBC1 HBC2 HBC3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOT CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HE1 1 CE1 CONECT HZ11 1 NZ1 CONECT HZ12 1 NZ1 CONECT HH1 1 OH1 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HBC3 1 CB CONECT HOT 1 OXT END HET REZ 35 HETNAM REZ (2R)-2-AMINO-7-{[(1R)-1-CARBOXYETHYL]AMINO}-7-OXOHEPTAN HETNAM 2 REZ OIC ACID FORMUL REZ C10 H18 N2 O5 RESIDUE RF1 44 CONECT C14 4 C10 H14 H14A H14B CONECT C10 4 C14 C15 C16 O2 CONECT C15 4 C10 H15 H15A H15B CONECT C16 4 C10 H16 H16A H16B CONECT O2 2 C10 C3 CONECT C3 3 O2 O3 N3 CONECT O3 1 C3 CONECT N3 3 C3 C7 C6 CONECT C7 4 N3 C12 H7 H7A CONECT C12 4 C7 C5 H12 H12A CONECT C6 4 N3 C13 H6 H6A CONECT C13 4 C6 C5 H13 H13A CONECT C5 4 C12 C13 C2 H5 CONECT C2 3 C5 N1 O1 CONECT N1 2 C2 C1 CONECT O1 2 C2 N2 CONECT N2 2 O1 C1 CONECT C1 3 N1 N2 C4 CONECT C4 3 C1 C8 S1 CONECT C8 3 C4 C11 H8 CONECT C11 3 C8 C9 H11 CONECT C9 3 C11 S1 H9 CONECT S1 2 C4 C9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H9 1 C9 END HET RF1 44 HETNAM RF1 tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pipe HETNAM 2 RF1 ridine-1-carboxylate FORMUL RF1 C16 H21 N3 O3 S1 RESIDUE RF2 28 CONECT C6 3 C5 C7 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 F C3 CONECT F 1 C4 CONECT C3 3 C4 C8 H3 CONECT C8 3 C3 C7 H8 CONECT C7 3 C6 C8 C2 CONECT C2 3 C7 N3 N2 CONECT N3 3 C2 C1 HN3 CONECT N2 2 C2 N1 CONECT N1 2 N2 C1 CONECT C1 3 N3 N1 C9 CONECT C9 3 C1 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN3 1 N3 END HET RF2 28 HETNAM RF2 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole FORMUL RF2 C14 H10 F1 N3 RESIDUE RF3 41 CONECT C40 3 C38 C01 H40 CONECT C38 3 C40 C36 H38 CONECT C36 3 C38 S35 H36 CONECT S35 2 C36 C01 CONECT C01 3 C40 S35 C02 CONECT C02 4 C01 C05 H02 H02A CONECT C05 3 C02 O07 N06 CONECT O07 1 C05 CONECT N06 3 C05 C19 C08 CONECT C19 4 N06 C16 H19 H19A CONECT C16 4 C19 C14 H16 H16A CONECT C08 4 N06 C11 H08 H08A CONECT C11 4 C08 C14 H11 H11A CONECT C14 4 C16 C11 C22 H14 CONECT C22 3 C14 N26 O23 CONECT N26 2 C22 C25 CONECT O23 2 C22 N24 CONECT N24 2 O23 C25 CONECT C25 3 N26 N24 C27 CONECT C27 3 C25 C28 S34 CONECT C28 3 C27 C30 H28 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 S34 H32 CONECT S34 2 C27 C32 CONECT H40 1 C40 CONECT H38 1 C38 CONECT H36 1 C36 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H32 1 C32 END HET RF3 41 HETNAM RF3 1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadia HETNAM 2 RF3 zol-5-yl)piperidine FORMUL RF3 C17 H17 N3 O2 S2 RESIDUE RF5 24 CONECT P 4 O5 OP1 OP2 OP3 CONECT C1 4 O1 C2 O4 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 P C5 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET RF5 24 HETSYN RF5 Inhibitor arabinosyl-2-fluoro-2-deoxynicotinamide monon HETSYN 2 RF5 ucleotide, bound form HETNAM RF5 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-arabinofuranose FORMUL RF5 C5 H10 F1 O7 P1 RESIDUE RF7 34 CONECT O6 2 P4 H1 CONECT P4 4 O6 O5 O7 C1 CONECT O5 2 P4 H2 CONECT O7 1 P4 CONECT C1 4 P4 C2 H3 H4 CONECT C2 4 C1 C3 C13 H5 CONECT C3 4 C2 C8 H6 H7 CONECT C8 3 C3 N9 O12 CONECT N9 3 C8 O10 C11 CONECT O10 2 N9 H8 CONECT C11 4 N9 H9 H10 H11 CONECT O12 1 C8 CONECT C13 3 C2 C15 C14 CONECT C15 3 C13 C16 H12 CONECT C16 3 C15 C18 H13 CONECT C18 3 C16 C17 H14 CONECT C17 3 C18 C14 H15 CONECT C14 3 C13 C17 H16 CONECT H1 1 O6 CONECT H2 1 O5 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 O10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C18 CONECT H15 1 C17 CONECT H16 1 C14 END HET RF7 34 HETNAM RF7 {(2R)-4-[hydroxy(methyl)amino]-4-oxo-2-phenylbutyl}phos HETNAM 2 RF7 phonic acid FORMUL RF7 C11 H16 N1 O5 P1 RESIDUE RFA 145 CONECT N2 3 RU C3 C7 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 N13 H121 CONECT N13 3 RU C8 C12 CONECT N14 3 RU C15 C19 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 H181 CONECT C19 4 N14 C18 C20 H119 CONECT C20 4 C19 C21 N25 H220 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C39 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 RU C20 C24 CONECT N26 3 RU C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 RU C32 C36 CONECT C38 4 C17 H381 H382 H383 CONECT C39 4 C22 C40 H391 H392 CONECT C40 4 C39 C41 C45 H440 CONECT C41 4 C40 C42 F46 H441 CONECT C42 4 C41 C43 F47 H442 CONECT C43 4 C42 C44 C50 H443 CONECT C44 4 C43 C45 F48 H444 CONECT C45 4 C40 C44 F49 H445 CONECT F46 1 C41 CONECT F47 1 C42 CONECT F48 1 C44 CONECT F49 1 C45 CONECT C50 4 C43 C51 C55 H550 CONECT C51 4 C50 C52 F56 H551 CONECT C52 4 C51 C53 F57 H552 CONECT C53 4 C52 C54 N60 H553 CONECT C54 4 C53 C55 F58 H554 CONECT C55 4 C50 C54 F59 H555 CONECT F56 1 C51 CONECT F57 1 C52 CONECT F58 1 C54 CONECT F59 1 C55 CONECT N60 3 C53 C61 H601 CONECT C61 4 N60 C63 C66 H611 CONECT C62 4 C63 C69 H621 H622 CONECT C63 4 C61 C62 C64 H631 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C67 C70 H651 CONECT C66 4 C61 C67 C68 H661 CONECT C67 4 C65 C66 H671 H672 CONECT C68 4 C66 C69 H681 H682 CONECT C69 4 C62 C68 C70 H691 CONECT C70 4 C65 C69 H701 H702 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H119 1 C19 CONECT H220 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H440 1 C40 CONECT H441 1 C41 CONECT H442 1 C42 CONECT H443 1 C43 CONECT H444 1 C44 CONECT H445 1 C45 CONECT H550 1 C50 CONECT H551 1 C51 CONECT H552 1 C52 CONECT H553 1 C53 CONECT H554 1 C54 CONECT H555 1 C55 CONECT H601 1 N60 CONECT H611 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H661 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H691 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 END HET RFA 145 HETNAM RFA DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C HETNAM 2 RFA 2-ADAMANTANE RUTHENIUM (II) FORMUL RFA C54 H75 F8 N7 Ru1 2+ RESIDUE RFB 145 CONECT N2 3 RU C3 C7 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 N13 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 N13 H121 CONECT N13 3 RU C8 C12 CONECT N14 3 RU C15 C19 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 H181 CONECT C19 4 N14 C18 C20 H119 CONECT C20 4 C19 C21 N25 H220 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C39 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 RU C20 C24 CONECT N26 3 RU C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 N26 C30 C32 CONECT C32 3 C31 C33 N37 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 RU C32 C36 CONECT C38 4 C17 H381 H382 H383 CONECT C39 4 C22 C40 H391 H392 CONECT C40 4 C39 C41 C45 H440 CONECT C41 4 C40 C42 F46 H441 CONECT C42 4 C41 C43 F47 H442 CONECT C43 4 C42 C44 C50 H443 CONECT C44 4 C43 C45 F48 H444 CONECT C45 4 C40 C44 F49 H445 CONECT F46 1 C41 CONECT F47 1 C42 CONECT F48 1 C44 CONECT F49 1 C45 CONECT C50 4 C43 C51 C55 H550 CONECT C51 4 C50 C52 F56 H551 CONECT C52 4 C51 C53 F57 H552 CONECT C53 4 C52 C54 N60 H553 CONECT C54 4 C53 C55 F58 H554 CONECT C55 4 C50 C54 F59 H555 CONECT F56 1 C51 CONECT F57 1 C52 CONECT F58 1 C54 CONECT F59 1 C55 CONECT N60 3 C53 C61 H601 CONECT C61 4 N60 C63 C66 H611 CONECT C62 4 C63 C69 H621 H622 CONECT C63 4 C61 C62 C64 H631 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C67 C70 H651 CONECT C66 4 C61 C67 C68 H661 CONECT C67 4 C65 C66 H671 H672 CONECT C68 4 C66 C69 H681 H682 CONECT C69 4 C62 C68 C70 H691 CONECT C70 4 C65 C69 H701 H702 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H119 1 C19 CONECT H220 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H440 1 C40 CONECT H441 1 C41 CONECT H442 1 C42 CONECT H443 1 C43 CONECT H444 1 C44 CONECT H445 1 C45 CONECT H550 1 C50 CONECT H551 1 C51 CONECT H552 1 C52 CONECT H553 1 C53 CONECT H554 1 C54 CONECT H555 1 C55 CONECT H601 1 N60 CONECT H611 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H661 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H691 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 END HET RFB 145 HETNAM RFB LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)- HETNAM 2 RFB C2-ADAMANTANE RUTHENIUM (II) FORMUL RFB C54 H75 F8 N7 Ru1 2+ RESIDUE RFC 115 CONECT O7A 2 P3B HO7 CONECT P3B 4 O7A O9A O8A O3B CONECT O9A 1 P3B CONECT O8A 2 P3B HO8 CONECT O3B 2 P3B C3B CONECT C3B 4 O3B C2B C4B H3' CONECT C2B 4 C3B O2B C1B H2' CONECT O2B 2 C2B H7 CONECT C1B 4 C2B N9A O4B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H11 CONECT N3A 2 C4A C2A CONECT N7A 3 C5A C8A HN7 CONECT C8A 3 N9A N7A H9 CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A HO1 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A HO4 CONECT O5A 1 P2A CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H41 H42 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H11X H12 H13 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H1 CONECT OAP 2 CAP H3 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C13 C3 H2 CONECT C13 4 C2 H131 H132 H133 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C8 H4 CONECT C8 3 C4 C7 H8 CONECT C7 3 C8 C6 C9 CONECT C6 3 C7 C5 H6 CONECT C5 3 C3 C6 H5 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT HO7 1 O7A CONECT HO8 1 O8A CONECT H3' 1 C3B CONECT H2' 1 C2B CONECT H7 1 O2B CONECT H1' 1 C1B CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H11 1 C2A CONECT HN7 1 N7A CONECT H9 1 C8A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO1 1 O1A CONECT HO4 1 O4A CONECT H41 1 CCP CONECT H42 1 CCP CONECT H11X 1 CDP CONECT H12 1 CDP CONECT H13 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H1 1 CAP CONECT H3 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2 1 C2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET RFC 115 HETSYN RFC [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-[4-(2-METHYL HETSYN 2 RFC PROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLC HETSYN 3 RFC ARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSP HETSYN 4 RFC HORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLA HETSYN 5 RFC N-3-YL]OXYPHOSPHONIC ACID HETNAM RFC (R)-IBUPROFENOYL-COENZYME A FORMUL RFC C34 H53 N7 O17 P3 S1 1+ RESIDUE RFL 91 CONECT PA 4 OA1 OA2 O5' OA3 CONECT OA1 2 PA HOA1 CONECT OA2 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' HC4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' HC1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC21 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 HC81 CONECT C2' 4 C1' O2' C3' HC2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' HC3' CONECT O3' 2 C3' HO3' CONECT OA3 2 PA PF CONECT PF 4 OA3 OF1 OF2 O5R CONECT OF1 2 PF HOF1 CONECT OF2 1 PF CONECT O5R 2 PF C5R CONECT C5R 4 O5R C4R H5R1 H5R2 CONECT C4R 4 C5R O4R C3R HC4R CONECT O4R 2 C4R HO4R CONECT C3R 4 C4R O3R C2R HC3R CONECT O3R 2 C3R HO3R CONECT C2R 4 C3R O2R C1R HC2R CONECT O2R 2 C2R HO2R CONECT C1R 4 C2R N10 H1R1 H1R2 CONECT N10 3 C1R C10 C9A CONECT C10 3 N10 N1F C4A CONECT N1F 2 C10 C2F CONECT C2F 3 N1F O2F N3F CONECT O2F 1 C2F CONECT N3F 3 C2F C4F HN3F CONECT C4F 3 N3F O4F C4A CONECT O4F 1 C4F CONECT C4A 3 C10 C4F N5F CONECT N5F 2 C4A C5A CONECT C9A 3 N10 C5A C9F CONECT C5A 3 N5F C9A C6F CONECT C9F 3 C9A C8F HC9F CONECT C8F 3 C9F N8M C7F CONECT N8M 3 C8F CM1 CM2 CONECT CM1 4 N8M HM11 HM12 HM13 CONECT CM2 4 N8M HM21 HM22 HM23 CONECT C6F 3 C5A C7F HC6F CONECT C7F 3 C8F C6F C7M CONECT C7M 4 C7F H7M1 H7M2 H7M3 CONECT HOA1 1 OA1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HC4' 1 C4' CONECT HC1' 1 C1' CONECT HC21 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC81 1 C8 CONECT HC2' 1 C2' CONECT HO2' 1 O2' CONECT HC3' 1 C3' CONECT HO3' 1 O3' CONECT HOF1 1 OF1 CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HC4R 1 C4R CONECT HO4R 1 O4R CONECT HC3R 1 C3R CONECT HO3R 1 O3R CONECT HC2R 1 C2R CONECT HO2R 1 O2R CONECT H1R1 1 C1R CONECT H1R2 1 C1R CONECT HN3F 1 N3F CONECT HC9F 1 C9F CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HC6F 1 C6F CONECT H7M1 1 C7M CONECT H7M2 1 C7M CONECT H7M3 1 C7M END HET RFL 91 HETNAM RFL 8-DEMETHYL-8-DIMETHYLAMINO-FLAVIN-ADENINE-DINUCLEOTIDE FORMUL RFL C28 H36 N10 O15 P2 RESIDUE RFN 45 CONECT N1 3 C10 C9 C12 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H6 CONECT C7 3 C5 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C10 3 N1 C11 O1 CONECT C13 4 C12 C14 H13 H13A CONECT C15 3 C14 O4 N2 CONECT C17 4 C14 H17 H17A H17B CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C9 3 N1 C8 H9 CONECT C11 3 C7 C10 H11 CONECT O1 1 C10 CONECT C12 4 N1 C13 H12 H12A CONECT C14 4 C13 C15 C17 S1 CONECT S1 4 C14 C16 O2 O3 CONECT C16 4 S1 H16 H16A H16B CONECT O2 1 S1 CONECT O3 1 S1 CONECT O4 1 C15 CONECT N2 3 C15 O5 HN2 CONECT O5 2 N2 HO5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN2 1 N2 CONECT HO5 1 O5 END HET RFN 45 HETNAM RFN (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-(2-oxo-4-p HETNAM 2 RFN henylpyridin-1(2H)-yl)butanamide FORMUL RFN C17 H20 N2 O5 S1 RESIDUE RFP 117 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 C43 CONECT C4 3 C3 C10 O12 CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 O2 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 C13 O3 O5 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C7 H141 H142 H143 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 H17C CONECT C18 3 C17 C19 H18C CONECT C19 3 C18 C20 H19C CONECT C20 4 C19 C21 C31 H20C CONECT C21 4 C20 C22 O10 H211 CONECT C22 4 C21 C23 C32 H22C CONECT C23 4 C22 C24 O9 H23C CONECT C24 4 C23 C25 C33 H24C CONECT C25 4 C24 C26 O7 H25C CONECT C26 4 C25 C27 C34 H26C CONECT C27 4 C26 C28 O6 H27C CONECT C28 3 C27 C29 H28C CONECT C29 3 C28 O5 H29C CONECT C30 4 C16 H301 H302 H303 CONECT C31 4 C20 H311 H312 H313 CONECT C32 4 C22 H321 H322 H323 CONECT C33 4 C24 H331 H332 H333 CONECT C34 4 C26 H341 H342 H343 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 O6 H371 H372 H373 CONECT C38 4 N4 H381 H382 H383 CONECT C39 4 C40 N4 H391 H392 CONECT C40 4 C39 N3 H401 H402 CONECT C41 4 C42 N3 H411 H412 CONECT C42 4 C41 N4 H421 H422 CONECT C43 3 C3 N2 HC43 CONECT N1 3 C2 C15 HN1 CONECT N2 2 C43 N3 CONECT N3 3 C40 C41 N2 CONECT N4 3 C38 C39 C42 CONECT O1 2 C1 HO1 CONECT O2 2 C8 HO2 CONECT O3 2 C6 C12 CONECT O4 1 C11 CONECT O5 2 C12 C29 CONECT O6 2 C27 C37 CONECT O7 2 C25 C35 CONECT O8 1 C35 CONECT O9 2 C23 HO9 CONECT O10 2 C21 H10O CONECT O11 1 C15 CONECT O12 2 C4 H12O CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H17C 1 C17 CONECT H18C 1 C18 CONECT H19C 1 C19 CONECT H20C 1 C20 CONECT H211 1 C21 CONECT H22C 1 C22 CONECT H23C 1 C23 CONECT H24C 1 C24 CONECT H25C 1 C25 CONECT H26C 1 C26 CONECT H27C 1 C27 CONECT H28C 1 C28 CONECT H29C 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT HC43 1 C43 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO9 1 O9 CONECT H10O 1 O10 CONECT H12O 1 O12 END HET RFP 117 HETNAM RFP RIFAMPICIN FORMUL RFP C43 H58 N4 O12 RESIDUE RFQ 53 CONECT S01 2 C02 C05 CONECT C02 3 S01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 S01 C04 C06 CONECT C06 3 C05 N07 N08 CONECT N07 3 C06 C11 HN07 CONECT N08 2 C06 HN08 CONECT C11 3 N07 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 4 C15 O18 C38 H17 CONECT O18 2 C17 HO18 CONECT S21 2 C22 C25 CONECT C22 3 S21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 S21 C24 C26 CONECT C26 3 C25 N27 N28 CONECT N27 2 C26 C31 CONECT N28 2 C26 HN28 CONECT C31 3 N27 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 O37 CONECT C36 3 C31 C35 H36 CONECT O37 2 C35 C38 CONECT C38 4 C17 O37 H38 H38A CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT HN07 1 N07 CONECT HN08 1 N08 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN28 1 N28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 END HET RFQ 53 HETNAM RFQ N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]a HETNAM 2 RFQ mino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboxi HETNAM 3 RFQ midamide FORMUL RFQ C24 H21 N4 O2 S2 RESIDUE RFV 99 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C10 O12 CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 O2 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 4 C5 C12 O4 H2 CONECT C12 4 C11 C13 O3 O5 CONECT C13 4 C12 H3 H4 H5 CONECT C14 4 C7 H6 H7 H8 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 H10 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C20 H13 CONECT C20 4 C19 C21 C31 H14 CONECT C21 4 C20 C22 O10 H15 CONECT C22 4 C21 C23 C32 H16 CONECT C23 4 C22 C24 O9 H17 CONECT C24 4 C23 C25 C33 H18 CONECT C25 4 C24 C26 O7 H19 CONECT C26 4 C25 C27 C34 H20 CONECT C27 4 C26 C28 O6 H21 CONECT C28 3 C27 C29 H22 CONECT C29 3 C28 O5 H23 CONECT C30 4 C16 H24 H25 H26 CONECT C31 4 C20 H27 H28 H29 CONECT C32 4 C22 H30 H31 H32 CONECT C33 4 C24 H33 H34 H35 CONECT C34 4 C26 H36 H37 H38 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 H39 H40 H41 CONECT C37 4 O6 H42 H43 H44 CONECT N1 3 C2 C15 H45 CONECT O1 2 C1 H46 CONECT O2 2 C8 H47 CONECT O3 2 C6 C12 CONECT O4 2 C11 H48 CONECT O5 2 C12 C29 CONECT O6 2 C27 C37 CONECT O7 2 C25 C35 CONECT O8 1 C35 CONECT O9 2 C23 H49 CONECT O10 2 C21 H50 CONECT O11 1 C15 CONECT O12 2 C4 H51 CONECT H1 1 C3 CONECT H2 1 C11 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H10 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H25 1 C30 CONECT H26 1 C30 CONECT H27 1 C31 CONECT H28 1 C31 CONECT H29 1 C31 CONECT H30 1 C32 CONECT H31 1 C32 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C33 CONECT H35 1 C33 CONECT H36 1 C34 CONECT H37 1 C34 CONECT H38 1 C34 CONECT H39 1 C36 CONECT H40 1 C36 CONECT H41 1 C36 CONECT H42 1 C37 CONECT H43 1 C37 CONECT H44 1 C37 CONECT H45 1 N1 CONECT H46 1 O1 CONECT H47 1 O2 CONECT H48 1 O4 CONECT H49 1 O9 CONECT H50 1 O10 CONECT H51 1 O12 END HET RFV 99 HETNAM RFV rifamycin SV FORMUL RFV C37 H49 N1 O12 RESIDUE RFW 33 CONECT P 4 O6 O1P O2P O3P CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 P C6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 1 P CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET RFW 33 HETNAM RFW N-acetyl-D-glucosamine-6-phosphate FORMUL RFW C8 H14 N1 O9 P1 2- RESIDUE RFX 40 CONECT F14 1 C12 CONECT C12 4 F14 F15 F13 C9 CONECT F15 1 C12 CONECT F13 1 C12 CONECT C9 3 C12 C10 C8 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C11 C7 O5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C9 C7 H8 CONECT O5 2 C6 C3 CONECT C3 4 O5 C2 C16 H3 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 N4 H1 H1A CONECT N4 3 C1 C22 H171 CONECT C22 4 N4 H22 H22A H181 CONECT C16 3 C3 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H171 1 N4 CONECT H181 1 C22 END HET RFX 40 HETSYN RFX Fluoxetine HETNAM RFX (3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]pr HETNAM 2 RFX opan-1-amine FORMUL RFX C17 H18 F3 N1 O1 RESIDUE RFZ 32 CONECT C6 3 C5 C7 N1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 CL2 C3 CONECT CL2 1 C4 CONECT C3 3 C4 CL1 C2 CONECT CL1 1 C3 CONECT C2 3 C3 C7 H2 CONECT C7 3 C6 C2 N2 CONECT N2 2 C7 C1 CONECT C1 3 N2 N1 H1 CONECT N1 3 C6 C1 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET RFZ 32 HETNAM RFZ 5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole FORMUL RFZ C12 H12 Cl2 N2 O4 RESIDUE RG1 118 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' C1 CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT C1 4 O1' CM1 CM2 C2 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 CM3 C6 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CM4 C10 CONECT CM4 4 C9 HM41 HM42 HM43 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 CM5 C14 CONECT CM5 4 C13 HM51 HM52 HM53 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 CM6 C19 CONECT CM6 4 C18 HM61 HM62 HM63 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 CM7 C23 CONECT CM7 4 C22 HM71 HM72 HM73 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 CM8 C27 CONECT CM8 4 C26 HM81 HM82 HM83 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CM9 CM0 CONECT CM9 4 C30 HM91 HM92 HM93 CONECT CM0 4 C30 HM01 HM02 HM03 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 CONECT HM01 1 CM0 CONECT HM02 1 CM0 CONECT HM03 1 CM0 END HET RG1 118 HETNAM RG1 RHODOPIN GLUCOSIDE FORMUL RG1 C46 H66 O6 RESIDUE RG2 37 CONECT CLAW 1 CAV CONECT CAV 3 CLAW CAY CAU CONECT CAY 3 CAV CAZ H1 CONECT CAZ 3 CAY CAS H2 CONECT CAU 3 CAV CAT H3 CONECT CAT 3 CAU CAS H4 CONECT CAS 3 CAZ CAT CAR CONECT CAR 4 CAS NAQ H5 H6 CONECT NAQ 3 CAR CAP H7 CONECT CAP 3 NAQ CAC NAO CONECT CAC 3 CAP CAB NAD CONECT CAB 3 CAC OAA OBA CONECT OAA 2 CAB H8 CONECT OBA 1 CAB CONECT NAD 2 CAC CAE CONECT CAE 3 NAD CAF CAN CONECT CAF 3 CAE CAG H9 CONECT CAG 3 CAF CAH H10 CONECT NAO 2 CAP CAN CONECT CAN 3 CAE NAO CAM CONECT CAM 3 CAN CAH H11 CONECT CAH 3 CAG CAM CAI CONECT CAI 4 CAH FAL FAJ FAK CONECT FAL 1 CAI CONECT FAJ 1 CAI CONECT FAK 1 CAI CONECT H1 1 CAY CONECT H2 1 CAZ CONECT H3 1 CAU CONECT H4 1 CAT CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 NAQ CONECT H8 1 OAA CONECT H9 1 CAF CONECT H10 1 CAG CONECT H11 1 CAM END HET RG2 37 HETNAM RG2 3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxalin HETNAM 2 RG2 e-2-carboxylic acid FORMUL RG2 C17 H11 Cl1 F3 N3 O2 RESIDUE RGA 155 CONECT O1 1 C1 CONECT C1 3 O1 O25 C2 CONECT O25 2 C1 C25 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C38 C6 CONECT C38 4 C5 H381 H382 H383 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 C48 CONECT C48 4 O7 H481 H482 H483 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C39 C10 CONECT C39 3 C9 C40 H39 CONECT C40 3 C39 O40 O11 CONECT O40 1 C40 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C40 C11 CONECT C12 4 C11 C41 C13 H12 CONECT C41 4 C12 H411 H412 H413 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 C49 CONECT C49 4 O13 H491 H492 H493 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C15 C50 CONECT C50 4 O15 H501 H502 H503 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C42 C19 H18 CONECT C42 4 C18 H421 H422 H423 CONECT C19 4 C18 O19 C20 H19 CONECT O19 2 C19 C51 CONECT C51 4 O19 H511 H512 H513 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 C52 CONECT C52 4 O21 H521 H522 H523 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C43 C25 H24 CONECT C43 4 C24 H431 H432 H433 CONECT C25 4 O25 C24 C26 H25 CONECT C26 4 C25 C44 C27 H26 CONECT C44 4 C26 H441 H442 H443 CONECT C27 4 C26 O27 C28 H27 CONECT O27 2 C27 C53 CONECT C53 4 O27 H531 H532 H533 CONECT C28 4 C27 C45 C29 H28 CONECT C45 4 C28 H451 H452 H453 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C46 C33 H32 CONECT C46 4 C32 H461 H462 H463 CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 C54 CONECT C54 4 O33 H541 H542 H543 CONECT C34 4 C33 C35 H341 H342 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N36 H36 CONECT N36 3 C36 C47 C37 CONECT C47 4 N36 H471 H472 H473 CONECT C37 3 N36 O37 H37 CONECT O37 1 C37 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H39 1 C39 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H13 1 C13 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H19 1 C19 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H27 1 C27 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H28 1 C28 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H33 1 C33 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H37 1 C37 END HET RGA 155 HETSYN RGA N-((E)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((5Z,7Z,13Z HETSYN 2 RGA ,19Z)-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL HETSYN 3 RGA -9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5, HETSYN 4 RGA 7,13,19-PENTAEN-11-YL)DODEC-1-ENYL)-N-METHYLFORMAMIDE HETNAM RGA REIDISPONGIOLIDE A FORMUL RGA C54 H87 N1 O13 RESIDUE RGC 150 CONECT O1 1 C1 CONECT C1 3 O1 O25 C2 CONECT O25 2 C1 C25 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C38 C6 CONECT C38 4 C5 H381 H382 H383 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 C48 CONECT C48 4 O7 H481 H482 H483 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C39 C10 CONECT C39 3 C9 C40 H39 CONECT C40 3 C39 O40 O11 CONECT O40 1 C40 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C40 C11 CONECT C12 4 C11 C41 C13 H12 CONECT C41 4 C12 H411 H412 H413 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 C49 CONECT C49 4 O13 H491 H492 H493 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C15 C50 CONECT C50 4 O15 H501 H502 H503 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C42 C19 H18 CONECT C42 4 C18 H421 H422 H423 CONECT C19 4 C18 O19 C20 H19 CONECT O19 2 C19 C51 CONECT C51 4 O19 H511 H512 H513 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 C52 CONECT C52 4 O21 H521 H522 H523 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C43 C25 H24 CONECT C43 4 C24 H431 H432 H433 CONECT C25 4 O25 C24 C26 H25 CONECT C26 4 C25 C44 C27 H26 CONECT C44 4 C26 H441 H442 H443 CONECT C27 4 C26 O27 C28 H27 CONECT O27 2 C27 C53 CONECT C53 4 O27 H531 H532 H533 CONECT C28 4 C27 C45 C29 H28 CONECT C45 4 C28 H451 H452 H453 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C46 C33 H32 CONECT C46 4 C32 H461 H462 H463 CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 C54 CONECT C54 4 O33 H541 H542 H543 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT O2 2 C36 HO2 CONECT C36 3 C35 O2 O3 CONECT O3 1 C36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H39 1 C39 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H13 1 C13 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H19 1 C19 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H27 1 C27 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H28 1 C28 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H33 1 C33 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HO2 1 O2 END HET RGC 150 HETSYN RGC (4R,5R,9S,10S,11S)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11 HETSYN 2 RGC -((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,21S,23S,24R,25R HETSYN 3 RGC )-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL-9,2 HETSYN 4 RGC 7-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13 HETSYN 5 RGC ,19-PENTAEN-11-YL)DODECANOIC ACID HETNAM RGC REIDISPONGIOLIDE C FORMUL RGC C52 H84 O14 RESIDUE RGG 35 CONECT O3' 2 C3' HO3' CONECT C3' 4 O3' C2' H3' H3'A CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O1 H1' H1'A CONECT O1 2 C1' C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT HO3' 1 O3' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET RGG 35 HETSYN RGG (2R)-glyceryl-beta-D-galactopyranoside HETNAM RGG (2R)-2,3-dihydroxypropyl beta-D-galactopyranoside FORMUL RGG C9 H18 O8 RESIDUE RGI 10 CONECT C1 4 N H1C1 HA2 HB3 CONECT C 3 O N OXT CONECT O 1 C CONECT N 3 C1 C HA CONECT OXT 2 C HXT CONECT H1C1 1 C1 CONECT HA2 1 C1 CONECT HB3 1 C1 CONECT HA 1 N CONECT HXT 1 OXT END HET RGI 10 HETNAM RGI METHYLCARBAMIC ACID FORMUL RGI C2 H5 N1 O2 RESIDUE RGK 29 CONECT C 3 N C1 C5 CONECT N 3 C HN HNA CONECT O 1 C13 CONECT C1 3 C C2 H1 CONECT N1 2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT N2 3 C6 C13 HN2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C6 3 N1 N2 C3 CONECT C7 3 N1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 C13 CONECT C13 3 O N2 C12 CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET RGK 29 HETNAM RGK 2-(4-aminophenyl)-3,4-dihydroquinazolin-4-one FORMUL RGK C14 H11 N3 O1 RESIDUE RGL 26 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O HX CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT HX 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET RGL 26 HETNAM RGL ARGINAL FORMUL RGL C6 H15 N4 O1 1+ RESIDUE RGP 24 CONECT PA 4 OA1 OA2 OA3 OE2 CONECT OA1 1 PA CONECT OA2 2 PA HA2 CONECT OA3 2 PA HA3 CONECT OE2 2 PA CD CONECT CD 3 OE2 OE1 CG CONECT OE1 1 CD CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT N 3 CA HN1 HN2 CONECT HA2 1 OA2 CONECT HA3 1 OA3 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO 1 O CONECT HN1 1 N CONECT HN2 1 N END HET RGP 24 HETSYN RGP 5-OXO-5-(PHOSPHONOOXY)-D-NORVALINE HETNAM RGP GAMMA-GLUTAMYL PHOSPHATE FORMUL RGP C5 H10 N1 O7 P1 RESIDUE RGS 72 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N4 H41 H42 CONECT N4 3 C4 C HN4 CONECT C 3 N4 O CA CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA C5 HN CONECT C5 3 N O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 O7A O7B CONECT O7A 1 C7 CONECT O7B 2 C7 HOB7 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB SG' CONECT SG' 2 SG CB' CONECT CB' 4 SG' CA' HB'1 HB'2 CONECT CA' 4 CB' N' C' HA' CONECT N' 3 CA' C5' HN' CONECT C5' 3 N' O5' C6' CONECT O5' 1 C5' CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 3 C6' O11 O12 CONECT O11 1 C7' CONECT O12 2 C7' HO7' CONECT C' 3 CA' O' N4' CONECT O' 1 C' CONECT N4' 3 C' C4' HN4' CONECT C4' 4 N4' C3' H4'1 H4'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' N2' C1' H2' CONECT N2' 3 C2' H2'1 H2'2 CONECT C1' 3 C2' O13 O14 CONECT O13 1 C1' CONECT O14 2 C1' HO1' CONECT HOB1 1 O1B CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN4 1 N4 CONECT HA 1 CA CONECT HN 1 N CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOB7 1 O7B CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HA' 1 CA' CONECT HN' 1 N' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO7' 1 O12 CONECT HN4' 1 N4' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT HO1' 1 O14 END HET RGS 72 HETNAM RGS 4N-MALONYL-CYSTEINYL-2,4-DIAMINOBUTYRATE DISULFIDE FORMUL RGS C20 H32 N6 O12 S2 RESIDUE RGT 70 CONECT O2P 2 P HO2P CONECT P 4 O2P O3P O1P O5R CONECT O3P 1 P CONECT O1P 2 P HO1P CONECT O5R 2 P C5R CONECT C5R 4 O5R C4R H5R H5RA CONECT C4R 4 C5R O4R C3R H4R CONECT O4R 2 C4R C1R CONECT C3R 4 C4R O3R C2R H3R CONECT O3R 2 C3R HO3R CONECT C2R 4 C3R O2R C1R H2R CONECT O2R 2 C2R HO2R CONECT C1R 4 O4R C2R O6 H1R CONECT O6 2 C1R C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN2 HN2A CONECT N1 2 C6 C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O3G O2G CONECT O1G 2 PG HO1G CONECT O3G 1 PG CONECT O2G 2 PG HO2G CONECT HO2P 1 O2P CONECT HO1P 1 O1P CONECT H5R 1 C5R CONECT H5RA 1 C5R CONECT H4R 1 C4R CONECT H3R 1 C3R CONECT HO3R 1 O3R CONECT H2R 1 C2R CONECT HO2R 1 O2R CONECT H1R 1 C1R CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT HO1G 1 O1G CONECT HO2G 1 O2G END HET RGT 70 HETSYN RGT (Ribose-5'-phosphate)-(guanosine-5'-triphosphate) HETNAM RGT 2-amino-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)p HETNAM 2 RGT hosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-9H-puri HETNAM 3 RGT n-6-yl 5-O-phosphono-beta-D-ribofuranoside FORMUL RGT C15 H25 N5 O21 P4 RESIDUE RGZ 44 CONECT N16 3 C16 C15 C17 CONECT C16 4 N16 H161 H162 H163 CONECT C15 4 N16 C14 H151 H152 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C10 CONECT C10 3 O13 C9 C11 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 C6 CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 S1 C4 H5 CONECT S1 2 C5 C2 CONECT C2 3 S1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT C21 3 C20 C22 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 N18 H19 CONECT N18 2 C19 C17 CONECT C22 3 C21 C17 H22 CONECT C17 3 N16 N18 C22 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H3 1 N3 END HET RGZ 44 HETNAM RGZ (R)-ROSIGLITAZONE FORMUL RGZ C18 H19 N3 O3 S1 RESIDUE RH 1 END HET RH 1 HETNAM RH Rhodium FORMUL RH Rh1 1+ RESIDUE RH0 34 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H1 CONECT C2 4 C1 O1 C5 H16 CONECT O1 2 C2 H17 CONECT C3 4 C1 C H3 H4 CONECT C 3 C3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C5 4 C2 S1 H6 H7 CONECT S1 2 C5 C6 CONECT C6 4 S1 C7 H8 H9 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H10 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 C12 H13 CONECT C12 3 C7 C11 H14 CONECT H 1 N CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT HXT 1 OXT CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H2 1 N CONECT H16 1 C2 CONECT H17 1 O1 END HET RH0 34 HETNAM RH0 3-amino-5-S-benzyl-2,3-dideoxy-5-thio-D-erythro-pentoni HETNAM 2 RH0 c acid FORMUL RH0 C12 H17 N1 O3 S1 RESIDUE RH1 31 CONECT O1 1 C1 CONECT O2 1 C4 CONECT N1 3 C2 C7 C8 CONECT N2 3 C5 C9 C10 CONECT C1 3 O1 C2 C6 CONECT C2 3 N1 C1 C3 CONECT C3 3 C2 C4 C11 CONECT C4 3 O2 C3 C5 CONECT C5 3 N2 C4 C6 CONECT C6 3 C1 C5 C12 CONECT C7 4 N1 C8 HC71 HC72 CONECT C8 4 N1 C7 HC81 HC82 CONECT C9 4 N2 C10 HC91 HC92 CONECT C10 4 N2 C9 H101 H102 CONECT C11 4 C3 O3 H111 H112 CONECT O3 2 C11 HO3 CONECT C12 4 C6 H121 H122 H123 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO3 1 O3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET RH1 31 HETNAM RH1 2,5-DIAZIRIDIN-1-YL-3-(HYDROXYMETHYL)-6-METHYLCYCLOHEXA HETNAM 2 RH1 -2,5-DIENE-1,4-DIONE FORMUL RH1 C12 H14 N2 O3 RESIDUE RH3 1 END HET RH3 1 HETNAM RH3 RHODIUM(III) ION FORMUL RH3 Rh1 3+ RESIDUE RH9 228 CONECT O69 1 C69 CONECT C69 3 O69 N68 H69 CONECT N68 3 C69 C78 C68 CONECT C78 4 N68 H781 H782 H783 CONECT C68 3 N68 C67 H68 CONECT C67 3 C68 C66 H67 CONECT C66 4 C67 C65 H661 H662 CONECT C65 4 C66 O65 C64 H65 CONECT O65 2 C65 C77 CONECT C77 4 O65 H771 H772 H773 CONECT C64 4 C65 C76 C63 H64 CONECT C76 4 C64 H761 H762 H763 CONECT C63 3 C64 O63 C62 CONECT O63 1 C63 CONECT C62 4 C63 C61 H621 H622 CONECT C61 4 C62 C60 H611 H612 CONECT C60 4 C61 C75 C59 H60 CONECT C75 4 C60 H751 H752 H753 CONECT C59 4 C60 O59 C58 H59 CONECT O59 2 C59 C74 CONECT C74 4 O59 H741 H742 H743 CONECT C58 4 C59 C57 H581 H582 CONECT C57 4 C58 O58 C56 H57 CONECT O58 2 C57 C1 CONECT C1 3 O58 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C31 CONECT C31 4 O5 H311 H312 H313 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 C32 CONECT C32 4 O11 H321 H322 H323 CONECT C12 3 C11 N12 C13 CONECT N12 2 C12 C14 CONECT C13 3 C12 O13 H13 CONECT O13 2 C13 C14 CONECT C14 3 N12 O13 C15 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 O16 C17 H16 CONECT O16 2 C16 HB CONECT C17 4 C16 C33 C34 C18 CONECT C33 4 C17 H331 H332 H333 CONECT C34 4 C17 H341 H342 H343 CONECT C56 4 C57 C73 C72 C55 CONECT C73 4 C56 H731 H732 H733 CONECT C72 4 C56 H721 H722 H723 CONECT C55 4 C56 O55 C54 H55 CONECT O55 2 C55 HC CONECT C54 4 C55 C53 H541 H542 CONECT C53 3 C54 O52 N51 CONECT O52 2 C53 C52 CONECT C52 3 O52 C51 H52 CONECT N51 2 C53 C51 CONECT C51 3 C52 N51 C50 CONECT C50 4 C51 O50 C49 H50 CONECT O50 2 C50 C71 CONECT C71 4 O50 H711 H712 H713 CONECT C49 4 C50 C48 H491 H492 CONECT C48 3 C49 C47 H48 CONECT C47 3 C48 C46 H47 CONECT C46 3 C47 C45 H46 CONECT C45 3 C46 C44 H45 CONECT C44 4 C45 O44 C43 H44 CONECT O44 2 C44 C70 CONECT C70 4 O44 H701 H702 H703 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 O42 C41 H42 CONECT O42 2 C42 HD CONECT C41 4 C42 C40 H411 H412 CONECT C40 3 C41 O40 O18 CONECT O40 1 C40 CONECT O18 2 C40 C18 CONECT C18 4 C17 O18 C19 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 O20 C21 H20 CONECT O20 2 C20 C35 CONECT C35 4 O20 H351 H352 H353 CONECT C21 4 C20 C36 C22 H21 CONECT C36 4 C21 H361 H362 H363 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 O24 C25 CONECT O24 1 C24 CONECT C25 4 C24 C37 C26 H25 CONECT C37 4 C25 H371 H372 H373 CONECT C26 4 C25 O26 C27 H26 CONECT O26 2 C26 C38 CONECT C38 4 O26 H381 H382 H383 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N29 H29 CONECT N29 3 C29 C39 C30 CONECT C39 4 N29 H391 H392 H393 CONECT C30 3 N29 O30 H30 CONECT O30 1 C30 CONECT H69 1 C69 CONECT H781 1 C78 CONECT H782 1 C78 CONECT H783 1 C78 CONECT H68 1 C68 CONECT H67 1 C67 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H65 1 C65 CONECT H64 1 C64 CONECT H771 1 C77 CONECT H772 1 C77 CONECT H773 1 C77 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H60 1 C60 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H753 1 C75 CONECT H59 1 C59 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H743 1 C74 CONECT H57 1 C57 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT HB 1 O16 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H18 1 C18 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H733 1 C73 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H723 1 C72 CONECT H55 1 C55 CONECT HC 1 O55 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H52 1 C52 CONECT H50 1 C50 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H703 1 C70 CONECT H42 1 C42 CONECT HD 1 O42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H30 1 C30 END HET RH9 228 HETNAM RH9 RHIZOPODIN FORMUL RH9 C78 H124 N4 O22 RESIDUE RHA 28 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 P CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT P 4 O1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET RHA 28 HETNAM RHA 6-DEOXY-MANNOSE-1'-PHOSPHATE FORMUL RHA C6 H13 O8 P1 RESIDUE RHB 64 CONECT O2 2 C26 H30 CONECT C26 3 O2 C19 O3 CONECT C19 3 C26 C14 C18 CONECT C14 3 C19 C15 C9 CONECT C15 3 C14 C16 H1 CONECT C16 3 C15 C17 H2 CONECT C17 3 C16 C18 H3 CONECT C18 3 C19 C17 H4 CONECT C9 3 C14 C8 C2 CONECT C8 3 C9 C13 C7 CONECT C13 3 C8 C12 H5 CONECT C12 3 C13 C11 H6 CONECT C11 3 C12 N1 C10 CONECT N1 3 C11 C35 C22 CONECT C35 4 N1 C36 H7 H8 CONECT C36 4 C35 H9 H10 H11 CONECT C22 4 N1 C23 H12 H13 CONECT C23 4 C22 H14 H15 H16 CONECT C10 3 C11 C7 H17 CONECT C7 3 C8 C10 O1 CONECT O1 2 C7 C1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C9 C1 C3 CONECT C6 3 C1 C5 H18 CONECT C5 3 C6 C4 N2 CONECT C4 3 C5 C3 H19 CONECT C3 3 C2 C4 H31 CONECT N2 3 C5 C24 C33 CONECT C24 4 N2 C25 H20 H21 CONECT C25 4 C24 H22 H23 H24 CONECT C33 4 N2 C34 H25 H26 CONECT C34 4 C33 H27 H28 H29 CONECT O3 1 C26 CONECT H1 1 C15 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 C18 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C35 CONECT H8 1 C35 CONECT H9 1 C36 CONECT H10 1 C36 CONECT H11 1 C36 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C10 CONECT H18 1 C6 CONECT H19 1 C4 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C33 CONECT H26 1 C33 CONECT H27 1 C34 CONECT H28 1 C34 CONECT H29 1 C34 CONECT H30 1 O2 CONECT H31 1 C3 END HET RHB 64 HETNAM RHB N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-yl HETNAM 2 RHB idene]-N-ethylethanaminium FORMUL RHB C28 H31 N2 O3 1+ RESIDUE RHC 34 CONECT C1 4 O1 C2 O4 HC11 CONECT O1 2 C1 HO11 CONECT C2 4 C1 O2 C3 HC21 CONECT O2 2 C2 HO21 CONECT C3 4 C2 O3 C4 HC31 CONECT O3 2 C3 HO31 CONECT C4 4 C3 O4 CE HC41 CONECT O4 2 C1 C4 CONECT CE 4 C4 SD HCE1 HCE2 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HCA1 CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB SD HCG1 HCG2 CONECT SD 2 CE CG CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOX1 CONECT HC11 1 C1 CONECT HO11 1 O1 CONECT HC21 1 C2 CONECT HO21 1 O2 CONECT HC31 1 C3 CONECT HO31 1 O3 CONECT HC41 1 C4 CONECT HCE1 1 CE CONECT HCE2 1 CE CONECT HN1 1 N CONECT HN2 1 N CONECT HCA1 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HOX1 1 OXT END HET RHC 34 HETNAM RHC 5-(3-AMINO-4,4-DIHYROXY-BUTYLSULFANYLMETHYL)-TETRAHYDRO HETNAM 2 RHC -FURAN-2,3,4-TRIOL FORMUL RHC C9 H17 N1 O6 S1 RESIDUE RHD 25 CONECT N1 4 RH HN11 HN12 HN13 CONECT N2 4 RH HN21 HN22 HN23 CONECT N3 4 RH HN31 HN32 HN33 CONECT N4 4 RH HN41 HN42 HN43 CONECT N5 4 RH HN51 HN52 HN53 CONECT N6 4 RH HN61 HN62 HN63 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN23 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN43 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN53 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN63 1 N6 END HET RHD 25 HETNAM RHD RHODIUM HEXAMINE ION FORMUL RHD H18 N6 Rh1 3+ RESIDUE RHE 7 CONECT CL1 1 RE CONECT CL2 1 RE CONECT CL3 1 RE CONECT CL4 1 RE CONECT CL5 1 RE CONECT CL6 1 RE END HET RHE 7 HETSYN RHE hexachlororhenate ion HETNAM RHE rhenium (IV) hexachloride FORMUL RHE Cl6 Re1 RESIDUE RHL 58 CONECT C1 3 O1 C2 N5 CONECT O1 1 C1 CONECT C2 4 C1 C3 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 CA H15 H16 CONECT CA 4 C9 CB H17 H18 CONECT CB 4 CA C01 H19 H20 CONECT RH1 2 N4 N6 CONECT N4 3 RH1 C11 C15 CONECT N5 3 C1 C15 C16 CONECT N6 3 RH1 C16 C20 CONECT C11 3 N4 C12 H21 CONECT C12 3 C11 C13 H22 CONECT C13 3 C12 C14 H23 CONECT C14 3 C13 C15 H24 CONECT C15 3 N4 N5 C14 CONECT C16 3 N5 N6 C17 CONECT C17 3 C16 C18 H25 CONECT C18 3 C17 C19 H26 CONECT C19 3 C18 C20 H27 CONECT C20 3 N6 C19 H28 CONECT C01 4 CB H29 H30 H31 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 CA CONECT H18 1 CA CONECT H19 1 CB CONECT H20 1 CB CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C14 CONECT H25 1 C17 CONECT H26 1 C18 CONECT H27 1 C19 CONECT H28 1 C20 CONECT H29 1 C01 CONECT H30 1 C01 CONECT H31 1 C01 END HET RHL 58 HETNAM RHL [N,N-di(pyridin-2-yl-kappaN)dodecanamide]rhodium FORMUL RHL C22 H31 N3 O1 Rh1 RESIDUE RHM 56 CONECT N1 3 C3 RH HN1 CONECT N12 3 C10 RH H12 CONECT C2 4 C3 H21 H22 H23 CONECT C11 4 C10 H111 H112 H113 CONECT C10 4 N12 C11 C9 H10 CONECT C3 4 N1 C2 C4 H3 CONECT C9 4 C10 N8 H91 H92 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 N8 H71 H72 CONECT N13 2 RH C24 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 H17 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 C22 CONECT C24 3 N13 C25 C23 CONECT C25 3 C24 C21 N14 CONECT C27 3 C28 C26 H27 CONECT C18 3 C17 C19 H18 CONECT C28 3 C27 C29 H28 CONECT C26 3 C27 C22 H26 CONECT C21 3 C16 C20 C25 CONECT C23 3 C24 C29 C22 CONECT C29 3 C28 C23 H29 CONECT C22 3 C20 C26 C23 CONECT N8 3 C9 C7 RH CONECT N14 2 RH C25 CONECT HN1 1 N1 CONECT H12 1 N12 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H27 1 C27 CONECT H18 1 C18 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H29 1 C29 END HET RHM 56 HETSYN RHM RH(ME2TRIEN)PHI HETNAM RHM DELTA-ALPHA-RH[2R,9R-DIAMINO-4,7-DIAZADECANE]9,10-PHENA HETNAM 2 RHM NTHRENEQUINONE DIIMINE FORMUL RHM C22 H27 N6 Rh1 2+ RESIDUE RHN 29 CONECT OAA 1 CAL CONECT OAB 1 CAP CONECT OAC 1 CAQ CONECT OAD 2 CAL HOAD CONECT OAE 2 CAN HOAE CONECT OAF 2 CAO HOAF CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAN HAH CONECT CAI 3 CAG CAR HAI CONECT CAJ 3 CAM CAO HAJ CONECT CAK 3 CAM CAS HAK CONECT CAL 3 OAA OAD CAM CONECT CAM 3 CAJ CAK CAL CONECT CAN 3 OAE CAH CAT CONECT CAO 3 OAF CAJ CAU CONECT CAP 3 OAB CAR CAS CONECT CAQ 3 OAC CAT CAU CONECT CAR 3 CAI CAP CAT CONECT CAS 3 CAK CAP CAU CONECT CAT 3 CAN CAQ CAR CONECT CAU 3 CAO CAQ CAS CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK END HET RHN 29 HETSYN RHN Rhein; Rhubarb Yellow HETNAM RHN 4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbo HETNAM 2 RHN xylic acid FORMUL RHN C15 H8 O6 RESIDUE RHO 61 CONECT C 3 C1 C5 N CONECT C1 3 C C2 HC1 CONECT C2 3 C1 C3 OH1 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C C4 HC5 CONECT N 3 C C6 C7 CONECT C6 4 N HC61 HC62 HC63 CONECT C7 4 N HC71 HC72 HC73 CONECT OH1 2 C2 C9 CONECT C8 3 C3 C14 C17 CONECT C9 3 OH1 C10 C14 CONECT C10 3 C9 C11 H10C CONECT C11 3 C10 C12 N1 CONECT C12 3 C11 C13 H12C CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C8 C9 C13 CONECT N1 3 C11 C15 C16 CONECT C15 4 N1 H151 H152 H153 CONECT C16 4 N1 H161 H162 H163 CONECT C17 3 C8 C18 C22 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19C CONECT C20 3 C19 C21 N2 CONECT C21 3 C20 C22 H21C CONECT C22 3 C17 C21 H22C CONECT C23 3 C18 OH2 OH3 CONECT OH2 1 C23 CONECT OH3 2 C23 HO3 CONECT N2 3 C20 C24 C27 CONECT C24 3 N2 OH4 C25 CONECT OH4 1 C24 CONECT C25 3 C24 C26 H25C CONECT C26 3 C25 C27 H26C CONECT C27 3 N2 C26 OH5 CONECT OH5 1 C27 CONECT HC1 1 C1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT H10C 1 C10 CONECT H12C 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H19C 1 C19 CONECT H21C 1 C21 CONECT H22C 1 C22 CONECT HO3 1 OH3 CONECT H25C 1 C25 CONECT H26C 1 C26 END HET RHO 61 HETSYN RHO TMR HETNAM RHO TETRAMETHYLRHODAMINE-5-MALEIMIDE FORMUL RHO C28 H25 N3 O5 RESIDUE RHP 27 CONECT C13 2 C12 H13 CONECT C12 2 C13 C11 CONECT C11 4 C12 N10 H111 H112 CONECT N10 3 C11 C9 H10 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 O6 CONECT O6 2 C6 HO6 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H9 1 C9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 END HET RHP 27 HETSYN RHP 5-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN HETNAM RHP (3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL FORMUL RHP C12 H13 N1 O1 RESIDUE RHQ 64 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 C21 CONECT C5 3 C4 C6 N2 CONECT C6 3 C1 C5 H61 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C10 CONECT C8 3 C7 C9 C13 CONECT C9 3 C2 C8 C14 CONECT C10 3 C7 C11 H101 CONECT C11 3 C10 C12 N1 CONECT C12 3 C11 C13 C20 CONECT C13 3 C8 C12 H131 CONECT N1 3 C11 C22 HN11 CONECT C14 3 C9 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 C26 CONECT C20 4 C12 H201 H202 H203 CONECT C21 4 C4 H211 H212 H213 CONECT C22 4 N1 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT N2 3 C5 C24 HN21 CONECT C24 4 N2 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 3 C19 O27 O2 CONECT O27 1 C26 CONECT O2 2 C26 C28 CONECT C28 4 O2 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT H31 1 C3 CONECT H61 1 C6 CONECT H101 1 C10 CONECT H131 1 C13 CONECT HN11 1 N1 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN21 1 N2 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET RHQ 64 HETNAM RHQ RHODAMINE 6G FORMUL RHQ C28 H31 N2 O3 1+ RESIDUE RHS 43 CONECT N' 3 C' HN'1 HN'2 CONECT C' 3 N' O' C2' CONECT O' 1 C' CONECT C2' 4 C' CT1 C1' H2' CONECT CT1 4 C2' CT2 CT3 CT4 CONECT CT2 4 CT1 HT21 HT22 HT23 CONECT CT3 4 CT1 HT31 HT32 HT33 CONECT CT4 4 CT1 HT41 HT42 HT43 CONECT C1' 4 C2' C H1'1 H1'2 CONECT C 3 C1' O N CONECT O 1 C CONECT N 3 C C3 HN CONECT C3 4 N C4 C2 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 H51 H52 H53 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 H11 H12 H13 CONECT HN'1 1 N' CONECT HN'2 1 N' CONECT H2' 1 C2' CONECT HT21 1 CT2 CONECT HT22 1 CT2 CONECT HT23 1 CT2 CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HT33 1 CT3 CONECT HT41 1 CT4 CONECT HT42 1 CT4 CONECT HT43 1 CT4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HN 1 N CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET RHS 43 HETNAM RHS 3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TERTBUTYLETHYL))PENTAN FORMUL RHS C13 H26 N2 O2 RESIDUE RHX 48 CONECT C13 4 C12 C21 N2 H13 CONECT C12 4 C13 O2 H121 H122 CONECT C11 3 C6 O2 N2 CONECT C9 4 C8 N1 C17 H9 CONECT C1 3 C2 C6 RH1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C8 4 C9 O1 H81 H82 CONECT C7 3 C2 N1 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C1 C5 CONECT RH1 3 C1 N2 N1 CONECT O2 2 C12 C11 CONECT C21 3 C13 C62 C58 CONECT C62 3 C21 C61 H62 CONECT C61 3 C62 C60 H61 CONECT C60 3 C61 C59 H60 CONECT C59 3 C60 C58 H59 CONECT C58 3 C21 C59 H58 CONECT N2 3 C13 C11 RH1 CONECT N1 3 C9 C7 RH1 CONECT O1 2 C8 C7 CONECT C17 3 C9 C51 C47 CONECT C51 3 C17 C50 H51 CONECT C50 3 C51 C49 H50 CONECT C49 3 C50 C48 H49 CONECT C48 3 C49 C47 H48 CONECT C47 3 C17 C48 H47 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H62 1 C62 CONECT H61 1 C61 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H58 1 C58 CONECT H51 1 C51 CONECT H50 1 C50 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H47 1 C47 END HET RHX 48 HETSYN RHX [2,6-BIS(4-PHENYL-4,5-DIHYDRO-1,3-OXAZOL-2-YL-KAPPAN)PH HETSYN 2 RHX ENYL-KAPPAC~1~]RHODIUM(3+) HETNAM RHX [2,6-BIS(4-PHENYL)-1,3-OXAZOLIN-2-YL]RHODIUM(III) FORMUL RHX C24 H19 N2 O2 Rh1 RESIDUE RI2 30 CONECT P 4 O5 O1P O2P O3P CONECT C1 4 O1 C2 O4 H1 CONECT O1 2 C1 PA CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H5 H5A CONECT O5 2 P C5 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O1P 1 P CONECT O2A 1 PA CONECT O2P 2 P HO2P CONECT O3A 2 PA HO3A CONECT O3P 2 P HO3P CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO1A 1 O1A CONECT HO2P 1 O2P CONECT HO3A 1 O3A CONECT HO3P 1 O3P END HET RI2 30 HETNAM RI2 1,5-di-O-phosphono-alpha-D-ribofuranose FORMUL RI2 C5 H12 O11 P2 RESIDUE RI5 37 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 C04 CONECT C03 3 C02 H03 H03A CONECT C04 4 C02 C05 C09 H04 CONECT C05 4 C04 C06 O12 H05 CONECT C06 4 C05 C07 O19 H06 CONECT C07 4 C06 C08 C15 C21 CONECT C08 4 C07 C09 C13 O20 CONECT C09 4 C04 C08 C10 H09 CONECT C10 3 C09 O11 O12 CONECT O11 1 C10 CONECT O12 2 C05 C10 CONECT C13 4 C08 C14 H13 H13A CONECT C14 4 C13 C15 O16 H14 CONECT C15 4 C07 C14 O16 C17 CONECT O16 2 C14 C15 CONECT C17 3 C15 O18 O19 CONECT O18 1 C17 CONECT O19 2 C06 C17 CONECT O20 2 C08 HO20 CONECT C21 4 C07 H21 H21A H21B CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET RI5 37 HETSYN RI5 PICROTOXIN HETNAM RI5 (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-( HETNAM 2 RI5 prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclop HETNAM 3 RI5 enta[ij]cyclopropa[a]azulene-4,8(3H)-dione FORMUL RI5 C15 H16 O6 RESIDUE RI8 43 CONECT C1 3 N2 N6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 N10 CONECT C4 3 C3 C5 S7 CONECT C5 3 C4 N6 C9 CONECT N6 2 C1 C5 CONECT S7 2 C4 C8 CONECT C8 3 S7 C9 H8 CONECT C9 3 C5 C8 C11 CONECT N10 3 C3 HN10 HN1A CONECT C11 3 C9 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 F21 CONECT C16 3 C15 C17 N20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 F22 CONECT N20 3 C16 S23 HN20 CONECT F21 1 C15 CONECT F22 1 C19 CONECT S23 4 N20 O24 O25 C26 CONECT O24 1 S23 CONECT O25 1 S23 CONECT C26 4 S23 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT H1 1 C1 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT HN13 1 N13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN20 1 N20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET RI8 43 HETNAM RI8 4-amino-N-{2,6-difluoro-3-[(propylsulfonyl)amino]phenyl HETNAM 2 RI8 }thieno[3,2-d]pyrimidine-7-carboxamide FORMUL RI8 C16 H15 F2 N5 O3 S2 RESIDUE RI9 49 CONECT O1 1 C2 CONECT C2 3 O1 N3 N11 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N5 C9 CONECT N5 2 C4 C6 CONECT C6 3 N5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 N10 CONECT C9 3 C4 C8 H9 CONECT N10 3 C8 C27 HN10 CONECT N11 3 C2 C12 HN11 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 F19 CONECT C14 3 C13 C15 N20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 F18 CONECT F18 1 C17 CONECT F19 1 C13 CONECT N20 3 C14 S21 HN20 CONECT S21 4 N20 C22 O23 O24 CONECT C22 4 S21 C25 H22 H22A CONECT O23 1 S21 CONECT O24 1 S21 CONECT C25 4 C22 C26 H25 H25A CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 N10 C28 H27 H27A CONECT C28 4 C27 O29 H28 H28A CONECT O29 2 C28 HO29 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT HN11 1 N11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO29 1 O29 END HET RI9 49 HETNAM RI9 N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin HETNAM 2 RI9 -4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide FORMUL RI9 C16 H20 F2 N6 O4 S1 RESIDUE RIA 59 CONECT P 4 OP1 OP2 OP3 O5A CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5A 2 P C5A CONECT C5A 4 O5A C4A H5' H5'' CONECT C4A 4 C5A O4' C3A H4A CONECT O4' 2 C4A C1A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A HO3A CONECT C2A 4 C3A O2A C1A H2A CONECT O2A 2 C2A C1' CONECT C1A 4 O4' C2A N9 H1A CONECT N9 3 C1A C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1' 4 O2A O1' C2' H1' CONECT O1' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O1' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P' CONECT P' 4 O5' O1X O2X O3X CONECT O1X 1 P' CONECT O2X 2 P' HO'2 CONECT O3X 2 P' HO'3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5A CONECT H5'' 1 C5A CONECT H4A 1 C4A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H2A 1 C2A CONECT H1A 1 C1A CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO'2 1 O2X CONECT HO'3 1 O3X END HET RIA 59 HETNAM RIA 2'-O-[(5'-PHOSPHO)RIBOSYL]ADENOSINE-5'-MONOPHOSPHATE FORMUL RIA C15 H23 N5 O14 P2 RESIDUE RIB 20 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' O1' H1' CONECT O1' 2 C1' HO1' CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HO1' 1 O1' END HET RIB 20 HETNAM RIB RIBOSE FORMUL RIB C5 H10 O5 RESIDUE RIC 43 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1Q CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C9 CONECT C7 3 C7A C6 H71 CONECT C8 4 C5 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT PN 4 OP1 OP2 OP3 O6Q CONECT OP1 1 PN CONECT OP2 2 PN HOP2 CONECT OP3 2 PN HOP3 CONECT O6Q 2 PN C5Q CONECT C5Q 4 O6Q C4Q HC51 HC52 CONECT C4Q 4 C5Q O5Q C3Q HC4Q CONECT O5Q 2 C4Q C1Q CONECT C3Q 4 C4Q O3Q C2Q HC3Q CONECT O3Q 2 C3Q HO3Q CONECT C2Q 4 C3Q O2Q C1Q HC2Q CONECT O2Q 2 C2Q HO2Q CONECT C1Q 4 N1 O5Q C2Q H1Q1 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HC51 1 C5Q CONECT HC52 1 C5Q CONECT HC4Q 1 C4Q CONECT HC3Q 1 C3Q CONECT HO3Q 1 O3Q CONECT HC2Q 1 C2Q CONECT HO2Q 1 O2Q CONECT H1Q1 1 C1Q END HET RIC 43 HETNAM RIC PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-Y HETNAM 2 RIC L)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2YLMETHYL] ESTER FORMUL RIC C14 H19 N2 O7 P1 RESIDUE RID 78 CONECT N1 3 C5 C7 C12 CONECT N3 3 C17 C26 S1 CONECT C5 3 N1 C1 C27 CONECT C6 4 C13 C12 C14 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 C9 C11 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C30 C18 H15 CONECT C17 4 N3 C20 H17 H17A CONECT C20 4 C17 O1 H20 H20A CONECT C21 3 C24 C27 H21 CONECT C22 3 C28 C25 H22 CONECT C24 3 C21 C30 H24 CONECT C26 4 N3 C23 H26 H26A CONECT C28 3 C22 C19 H28 CONECT O5 1 S1 CONECT S1 4 N3 O5 O2 C2 CONECT O2 1 S1 CONECT C23 4 C26 O1 H23 H23A CONECT O1 2 C20 C23 CONECT C2 3 S1 C1 C12 CONECT C1 3 C5 C2 C31 CONECT C31 3 C1 C25 C16 CONECT C25 3 C22 C31 H25 CONECT C19 3 C28 C16 H19 CONECT C16 3 C31 C19 H16 CONECT C12 3 N1 C6 C2 CONECT C14 4 C6 H14 H14A H14B CONECT C27 3 C5 C21 C18 CONECT C30 3 C15 C24 F1 CONECT F1 1 C30 CONECT C18 3 C15 C27 H18 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H35 H35A CONECT C36 3 C35 O7 O6 CONECT O7 1 C36 CONECT O6 2 C36 HO6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H18 1 C18 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO6 1 O6 END HET RID 78 HETNAM RID (3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morp HETNAM 2 RID holin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydr HETNAM 3 RID oxyheptanoic acid FORMUL RID C30 H37 F1 N2 O7 S1 RESIDUE RIE 74 CONECT N3 3 C4 C27 N4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 C2 CONECT C6 4 C5 C13 C12 H6 CONECT C7 4 C4 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C10 4 C9 C11 H10 H10A CONECT C13 4 C6 H13 H13A H13B CONECT C15 3 C18 C30 H15 CONECT C17 3 C20 C32 H17 CONECT C20 3 C17 C29 H20 CONECT C21 3 C24 C27 H21 CONECT C24 3 C21 C30 H24 CONECT C26 3 C32 C23 H26 CONECT O2 1 C3 CONECT C3 3 O2 N2 C2 CONECT N2 3 C3 C1 C14 CONECT C1 4 N2 C16 C32 H1 CONECT C16 4 C1 H16 H16A H16B CONECT C32 3 C17 C26 C1 CONECT C23 3 C26 C29 H23 CONECT C29 3 C20 C23 H29 CONECT C14 4 N2 H14 H14A H14B CONECT C2 3 C5 C3 N4 CONECT C12 4 C6 H12 H12A H12B CONECT C27 3 N3 C21 C18 CONECT C18 3 C15 C27 H18 CONECT C30 3 C15 C24 F1 CONECT F1 1 C30 CONECT N4 2 N3 C2 CONECT C9 4 C8 C10 O4 H9 CONECT O4 2 C9 HO4 CONECT C11 4 C10 O3 C35 H11 CONECT O3 2 C11 HO3 CONECT C35 4 C11 C36 H35 H35A CONECT C36 3 C35 O6 O7 CONECT O6 1 C36 CONECT O7 2 C36 HO7 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H18 1 C18 CONECT H9 1 C9 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO7 1 O7 END HET RIE 74 HETNAM RIE (3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{meth HETNAM 2 RIE yl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-d HETNAM 3 RIE ihydroxyheptanoic acid FORMUL RIE C29 H36 F1 N3 O5 RESIDUE RIF 132 CONECT C1 3 C12 C43 O1 CONECT C2 4 C38 C39 C43 HC2 CONECT C3 3 C4 C39 O4 CONECT C4 4 C3 C5 O3 O5 CONECT C5 4 C4 HC51 HC52 HC53 CONECT C6 4 C41 HC61 HC62 HC63 CONECT C7 3 C8 N4 O16 CONECT C8 3 C7 C9 C24 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C13 H11 CONECT C12 3 C1 C23 N4 CONECT C13 4 C11 C14 C31 H13 CONECT C14 4 C13 C15 O10 H14 CONECT C15 4 C14 C16 C32 H15 CONECT C16 4 C15 C17 O9 H16 CONECT C17 4 C16 C18 C33 H17 CONECT C18 4 C17 C19 O7 H18 CONECT C19 4 C18 C20 C34 H19 CONECT C20 4 C19 C21 O6 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O5 H22 CONECT C23 3 C12 C38 N2 CONECT C24 4 C8 H241 H242 H243 CONECT C26 4 C27 N2 H261 H262 CONECT C27 4 C26 O18 H271 H272 CONECT C28 4 C29 O18 H281 H282 CONECT C29 4 C28 N2 H291 H292 CONECT C31 4 C13 H311 H312 H313 CONECT C32 4 C15 H321 H322 H323 CONECT C33 4 C17 H331 H332 H333 CONECT C34 4 C19 H341 H342 H343 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 O19 H361 H362 CONECT C37 4 O6 H371 H372 H373 CONECT C38 3 C2 C23 O17 CONECT C39 3 C2 C3 C40 CONECT C40 3 C39 C41 O3 CONECT C41 3 C6 C40 C42 CONECT C42 3 C41 C43 O2 CONECT C43 4 C1 C2 C42 H43 CONECT N2 3 C23 C26 C29 CONECT N4 3 C7 C12 HN4 CONECT O1 2 C1 HO1 CONECT O2 2 C42 HO2 CONECT O3 2 C4 C40 CONECT O4 1 C3 CONECT O5 2 C4 C22 CONECT O6 2 C20 C37 CONECT O7 2 C18 C35 CONECT O8 1 C35 CONECT O9 2 C16 HO9 CONECT O10 2 C14 H10O CONECT O16 1 C7 CONECT O17 2 C38 H17O CONECT O18 2 C27 C28 CONECT C44 3 C45 O19 O20 CONECT C45 4 C44 C54 H451 H452 CONECT O19 2 C36 C44 CONECT O20 1 C44 CONECT N6 3 C50 C51 C52 CONECT C50 4 N6 H501 H502 H503 CONECT C51 3 N6 C53 H51 CONECT C52 3 N6 C54 H52 CONECT C53 3 C51 C55 H53 CONECT C54 3 C45 C52 C55 CONECT C55 4 C53 C54 H55 H551 CONECT HC2 1 C2 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC53 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H43 1 C43 CONECT HN4 1 N4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO9 1 O9 CONECT H10O 1 O10 CONECT H17O 1 O17 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H551 1 C55 END HET RIF 132 HETNAM RIF RIFAMYCIN CGP 4832 FORMUL RIF C49 H65 N3 O15 RESIDUE RIL 41 CONECT C1 3 C2 H11 H12 CONECT C2 3 C1 C5 H2 CONECT C5 4 C2 C7 H51 H52 CONECT C7 4 C5 C10 H71 H72 CONECT C10 4 C7 C13 H101 H102 CONECT C13 4 C10 P16 H131 H132 CONECT P16 4 C13 O20 O21 O1 CONECT O20 1 P16 CONECT O21 2 P16 C23 CONECT C23 4 O21 C24 H231 H232 CONECT C24 4 C23 C27 O28 H24 CONECT C27 4 C24 O31 H271 H272 CONECT O28 2 C24 C30 CONECT C30 4 O28 O31 C34 C38 CONECT O31 2 C27 C30 CONECT C34 4 C30 H341 H342 H343 CONECT C38 4 C30 H381 H382 H383 CONECT O1 2 P16 HO1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT HO1 1 O1 END HET RIL 41 HETSYN RIL O-[(R)-1,2,-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOS HETSYN 2 RIL PHONATE, O-[(R)-IPG] 6-HEXENYL PHOSPHONATE HETNAM RIL [(4R)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HE HETNAM 2 RIL X-5-ENYLPHOSPHONATE FORMUL RIL C12 H23 O5 P1 RESIDUE RIM 34 CONECT CA 4 CB HA1 HA2 HA3 CONECT CB 4 CA NC CD HB CONECT NC 3 CB HNC1 HNC2 CONECT CD 4 CB CE1 CE2 CE3 CONECT CE1 4 CD CF1 HE11 HE12 CONECT CE2 4 CD CF2 HE21 HE22 CONECT CE3 4 CD CF3 HE31 HE32 CONECT CF1 4 CE1 CG1 CG3 HF1 CONECT CF2 4 CE2 CG1 CG2 HF2 CONECT CF3 4 CE3 CG2 CG3 HF3 CONECT CG1 4 CF1 CF2 HG11 HG12 CONECT CG2 4 CF2 CF3 HG21 HG22 CONECT CG3 4 CF1 CF3 HG31 HG32 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB 1 CB CONECT HNC1 1 NC CONECT HNC2 1 NC CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE31 1 CE3 CONECT HE32 1 CE3 CONECT HF1 1 CF1 CONECT HF2 1 CF2 CONECT HF3 1 CF3 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 END HET RIM 34 HETSYN RIM 1-(1-ADAMANTYL)ETHANAMINE HETNAM RIM RIMANTADINE FORMUL RIM C12 H21 N1 RESIDUE RIN 39 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD CZ HE1 HE2 CONECT CZ 4 CE C5 HZ1 HZ2 CONECT C5 4 CZ C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N1 H11 H12 CONECT N1 3 C1 C HN1 CONECT C 3 CA N1 O CONECT O 1 C CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 CZ CONECT HZ2 1 CZ CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N1 END HET RIN 39 HETNAM RIN 3-AMINO-AZACYCLOTRIDECAN-2-ONE FORMUL RIN C12 H24 N2 O1 RESIDUE RIO 65 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 H1 H1A CONECT C2 4 C1 O2 C17 H2 CONECT O2 2 C2 C3 CONECT C3 4 O2 O3 C16 H3 CONECT O3 2 C3 C4 CONECT C4 4 O3 C5 C9 H4 CONECT C5 4 C4 O4 C6 H5 CONECT O4 2 C5 HO4 CONECT C6 4 C5 N1 C7 H6 CONECT N1 3 C6 HN1 HN1A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N2 C9 H8 CONECT N2 3 C8 HN2 HN2A CONECT C9 4 C4 C8 O5 H9 CONECT O5 2 C9 C10 CONECT C10 4 O5 O6 C15 H10 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 C13 H11 CONECT C12 4 C11 N3 H12 H12A CONECT N3 3 C12 HN3 HN3A CONECT C13 4 C11 O7 C14 H13 CONECT O7 2 C13 HO7 CONECT C14 4 C13 O8 C15 H14 CONECT O8 2 C14 HO8 CONECT C15 4 C10 C14 N4 H15 CONECT N4 3 C15 HN4 HN4A CONECT C16 4 C3 O9 C17 H16 CONECT O9 2 C16 HO9 CONECT C17 4 C2 C16 O10 H17 CONECT O10 2 C17 HO10 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H13 1 C13 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT HO8 1 O8 CONECT H15 1 C15 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H16 1 C16 CONECT HO9 1 O9 CONECT H17 1 C17 CONECT HO10 1 O10 END HET RIO 65 HETSYN RIO 5-AMINO-2-AMINOMETHYL-6-[4,6-DIAMINO-2-(3,4-DIHYDROXY-5 HETSYN 2 RIO -HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY-CYCL HETSYN 3 RIO OHEXYLOXY]-TETRAHYDRO-PYRAN-3,4-DIOL; (1R,2R,3S,4R,6S)- HETSYN 4 RIO 4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cycloh HETSYN 5 RIO exyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside HETNAM RIO RIBOSTAMYCIN FORMUL RIO C17 H34 N4 O10 RESIDUE RIP 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET RIP 20 HETNAM RIP RIBOSE(PYRANOSE FORM) FORMUL RIP C5 H10 O5 RESIDUE RIS 28 CONECT O12 2 P9 H12 CONECT P9 4 O12 O11 O10 C8 CONECT O11 1 P9 CONECT O10 2 P9 HO1 CONECT C8 4 P9 O13 P14 C7 CONECT O13 2 C8 H13 CONECT P14 4 C8 O16 O15 O17 CONECT O16 2 P14 H16 CONECT O15 2 P14 H15 CONECT O17 1 P14 CONECT C7 4 C8 C2 HC71 HC72 CONECT C2 3 C7 C1 C3 CONECT C1 3 C2 C6 HC1 CONECT C6 3 C1 C5 HC6 CONECT C5 3 C6 N4 HC5 CONECT N4 2 C5 C3 CONECT C3 3 C2 N4 HC3 CONECT H12 1 O12 CONECT H13 1 O13 CONECT H16 1 O16 CONECT H15 1 O15 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC1 1 C1 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC3 1 C3 CONECT HO1 1 O10 END HET RIS 28 HETNAM RIS 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID FORMUL RIS C7 H11 N1 O7 P2 RESIDUE RIT 98 CONECT C1 3 C2 N5 H1 CONECT C2 3 C1 S3 C6 CONECT S3 2 C2 C4 CONECT C4 3 S3 N5 H4 CONECT N5 2 C1 C4 CONECT C6 4 C2 O7 H61 H62A CONECT O7 2 C6 C10 CONECT C10 3 O7 O24 N11 CONECT O24 1 C10 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C26 H12 CONECT C13 4 C12 C14 O41 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C44 N58 H15 CONECT C26 4 C12 C28 H261 H262 CONECT C28 3 C26 C31 C35 CONECT C31 3 C28 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C28 C34 H35 CONECT O41 2 C13 HO4 CONECT C44 4 C15 C45 H441 H442 CONECT C45 3 C44 C48 C52 CONECT C48 3 C45 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C45 C51 H52 CONECT N58 3 C15 C18 H58 CONECT N20 3 C19 C21 H20 CONECT C19 4 N20 C18 C62 H19 CONECT C18 3 N58 C19 O61 CONECT O61 1 C18 CONECT C62 4 C19 C64 C68 H62 CONECT C64 4 C62 H641 H642 H643 CONECT C68 4 C62 H681 H682 H683 CONECT C21 3 N20 N74 O76 CONECT N74 3 C21 C75 C95 CONECT C75 4 N74 C77 H751 H752 CONECT O76 1 C21 CONECT C77 3 C75 C80 N83 CONECT C80 3 C77 S81 H80 CONECT S81 2 C80 C82 CONECT C82 3 S81 N83 C85 CONECT N83 2 C77 C82 CONECT C85 4 C82 C86 C90 H85 CONECT C86 4 C85 H861 H862 H863 CONECT C90 4 C85 H901 H902 H903 CONECT C95 4 N74 H951 H952 H953 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HO4 1 O41 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H58 1 N58 CONECT H20 1 N20 CONECT H19 1 C19 CONECT H62 1 C62 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H643 1 C64 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H683 1 C68 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H80 1 C80 CONECT H85 1 C85 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 CONECT H901 1 C90 CONECT H902 1 C90 CONECT H903 1 C90 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H953 1 C95 END HET RIT 98 HETSYN RIT A-84538 HETNAM RIT RITONAVIR FORMUL RIT C37 H48 N6 O5 S2 RESIDUE RIV 47 CONECT C1 4 N2 C3 H11C H12C CONECT N2 3 C1 C4 C12 CONECT C3 4 C1 O5 H31C H32C CONECT C4 3 N2 C6 O13 CONECT O5 2 C3 C6 CONECT C6 4 C4 O5 H61C H62C CONECT C7 3 C8 C9 N14 CONECT C8 3 C7 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C12 H11 CONECT C12 3 N2 C10 C11 CONECT O13 1 C4 CONECT N14 3 C7 C15 C16 CONECT C15 3 N14 O17 O19 CONECT C16 4 N14 C18 H161 H162 CONECT O17 2 C15 C18 CONECT C18 4 C16 O17 C20 H18 CONECT O19 1 C15 CONECT C20 4 C18 N21 H201 H202 CONECT N21 3 C20 C22 H21 CONECT C22 3 N21 C25 O28 CONECT S23 2 C24 C25 CONECT C24 3 S23 C26 CL CONECT C25 3 C22 S23 C27 CONECT C26 3 C24 C27 H26 CONECT C27 3 C25 C26 H27 CONECT O28 1 C22 CONECT CL 1 C24 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 N21 CONECT H26 1 C26 CONECT H27 1 C27 END HET RIV 47 HETSYN RIV Rivaroxaban HETNAM RIV 5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)pheny HETNAM 2 RIV l]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide FORMUL RIV C19 H18 Cl1 N3 O5 S1 RESIDUE RJ1 27 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL7 CONECT C5 3 C4 C6 N12 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C4 CONECT C8 4 C1 F9 F10 F11 CONECT F9 1 C8 CONECT F10 1 C8 CONECT F11 1 C8 CONECT N12 3 C5 C13 HN12 CONECT C13 3 N12 N14 N17 CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 N16 N18 CONECT N16 3 C15 HN16 HN1A CONECT N17 2 C13 HN17 CONECT N18 2 C15 HN18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN12 1 N12 CONECT HN14 1 N14 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT HN17 1 N17 CONECT HN18 1 N18 END HET RJ1 27 HETSYN RJ1 2-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-1-c HETSYN 2 RJ1 hloro-4-(trifluoromethyl)benzene HETNAM RJ1 N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimid HETNAM 2 RJ1 ic diamide FORMUL RJ1 C9 H9 Cl1 F3 N5 RESIDUE RJ6 32 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N11 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 4 O7 H8 H8A H8B CONECT O9 2 C3 C10 CONECT C10 4 O9 H10 H10A H10B CONECT N11 3 C5 C12 HN11 CONECT C12 3 N11 N13 N16 CONECT N13 3 C12 C14 HN13 CONECT C14 3 N13 N15 N17 CONECT N15 3 C14 HN15 HN1A CONECT N16 2 C12 HN16 CONECT N17 2 C14 HN17 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN11 1 N11 CONECT HN13 1 N13 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT HN16 1 N16 CONECT HN17 1 N17 END HET RJ6 32 HETSYN RJ6 {[(3,5-dimethoxyanilino)(imino)methyl]amino}methanimida HETSYN 2 RJ6 mide HETNAM RJ6 N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide FORMUL RJ6 C10 H15 N5 O2 RESIDUE RJA 78 CONECT C1 3 O1 C2 O1' CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C5 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C16 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C19 HO4 CONECT C5 4 O2 C4 C6 H5 CONECT O5 2 C17 C21 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C25 CONECT C9 3 C8 C10 H9 CONECT O1' 1 C1 CONECT C10 4 C9 C11 C26 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 C27 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 O3 C15 C17 H16 CONECT C17 4 O5 C16 C18 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 O4 C18 C20 H19 CONECT C20 4 C19 C21 C28 H20 CONECT C21 4 O5 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 H24 H24A H24B CONECT C25 4 C8 H25 H25A H25B CONECT C26 4 C10 H26 H26A H26B CONECT C27 4 C12 H27 H27A H27B CONECT C28 4 C20 H28 H28A H28B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET RJA 78 HETNAM RJA Ratjadone A, bound form FORMUL RJA C28 H44 O6 RESIDUE RJP 40 CONECT OAA 1 CAQ CONECT OAB 2 CAR HOAB CONECT OAC 1 CAR CONECT OAD 2 CAU HOAD CONECT OAE 1 CAV CONECT OAF 2 CAW HOAF CONECT CAG 4 CAH CAQ HAG HAGA CONECT CAH 4 CAG CAS HAH HAHA CONECT CAI 3 CAS CAW HAI CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAM HAK CONECT CAL 3 CAJ CAN HAL CONECT CAM 3 CAK CAT HAM CONECT CAN 3 CAL CAT HAN CONECT CAO 4 CAU CAW HAO HAOA CONECT NAP 3 CAQ CAT HNAP CONECT CAQ 3 OAA CAG NAP CONECT CAR 3 OAB OAC CAW CONECT CAS 3 CAH CAI CAV CONECT CAT 3 CAM CAN NAP CONECT CAU 4 OAD CAO CAV HAU CONECT CAV 3 OAE CAS CAU CONECT CAW 4 OAF CAI CAO CAR CONECT HOAB 1 OAB CONECT HOAD 1 OAD CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HAU 1 CAU END HET RJP 40 HETNAM RJP (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)pro HETNAM 2 RJP pyl]cyclohex-2-ene-1-carboxylic acid FORMUL RJP C16 H17 N1 O6 RESIDUE RKA 60 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 C6 CONECT N4 3 C3 C5 HN4 CONECT C5 3 C1 N4 C12 CONECT C6 3 C3 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N27 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C5 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT N18 3 C15 C19 HN18 CONECT C19 3 N18 N20 C21 CONECT N20 2 C19 HN20 CONECT C21 3 C19 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N27 3 C9 C28 HN27 CONECT C28 3 N27 N29 C30 CONECT N29 2 C28 HN29 CONECT C30 3 C28 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN18 1 N18 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT HN29 1 N29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET RKA 60 HETNAM RKA N,N'-(1H-PYRROLE-2,5-DIYLDI-4,1-PHENYLENE)DIBENZENECARB HETNAM 2 RKA OXIMIDAMIDE FORMUL RKA C30 H25 N5 RESIDUE RKD 39 CONECT N1 4 C2 HN1 HN1A HN1B CONECT C2 4 N1 C60 H2 H2A CONECT C4 3 C5 C10 C60 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CL8 C9 CONECT O7 2 C60 HO7 CONECT CL8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 H10 CONECT C11 3 C12 C16 C60 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C21 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 N20 CONECT N20 3 N19 C21 HN20 CONECT C21 3 C17 N20 H21 CONECT C60 4 C2 C4 O7 C11 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN1B 1 N1 CONECT HN20 1 N20 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO7 1 O7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H21 1 C21 END HET RKD 39 HETSYN RKD (1S)-2-AMINO-1-(4-CHLOROPHENYL)-1-(4-(1H-PYRAZOL-4-YL)P HETSYN 2 RKD HENYL)ETHAN-1-OL HETNAM RKD (2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl HETNAM 2 RKD )phenyl]ethanaminium FORMUL RKD C17 H17 Cl1 N3 O1 1+ RESIDUE RKE 32 CONECT CAA 3 CAB CAC HAA CONECT CAB 3 CAA CAD HAB CONECT CAC 3 CAA CAE HAC CONECT CAD 3 CAB CAF HAD CONECT CAE 3 CAC CAF CAL CONECT CAF 3 CAD CAE CLAP CONECT CAG 3 CAH CAL OAO CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAE CAG CAK NAN CONECT CAM 4 NAN HAM HAMA HAMB CONECT NAN 3 CAL CAM HNAN CONECT OAO 1 CAG CONECT CLAP 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HNAN 1 NAN END HET RKE 32 HETSYN RKE (2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone HETNAM RKE (R)-ketamine FORMUL RKE C13 H16 Cl1 N1 O1 RESIDUE RKF 73 CONECT F2 1 C17 CONECT C17 3 F2 C18 C16 CONECT C18 3 C17 F1 C14 CONECT F1 1 C18 CONECT C14 3 C18 C13 H1 CONECT C13 3 C14 N4 C15 CONECT N4 2 C13 C7 CONECT C7 3 N4 C8 C6 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 C11 H2 CONECT C11 3 C9 C12 H3 CONECT C12 3 C11 N1 H4 CONECT C10 3 C8 N1 C1 CONECT N1 3 C12 C10 RU CONECT C16 3 C17 C15 H5 CONECT C15 3 C13 C16 N3 CONECT N3 2 C15 C6 CONECT C6 3 C7 N3 C5 CONECT C5 3 C6 C1 C4 CONECT C1 3 C10 C5 N2 CONECT C4 3 C5 C3 H6 CONECT C3 3 C4 C2 H7 CONECT C2 3 C3 N2 H8 CONECT N2 3 C1 C2 RU CONECT N12 3 RU C36 C38 CONECT C36 3 N12 C29 C35 CONECT C38 3 N12 C37 H9 CONECT N5 3 RU C20 C19 CONECT C20 3 N5 C21 H10 CONECT C21 3 C20 N6 H11 CONECT N6 2 C21 C22 CONECT C19 3 N5 C22 C26 CONECT C22 3 N6 C19 C23 CONECT C23 3 C22 C24 H12 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 N7 C26 CONECT N7 2 C25 C27 CONECT C27 3 N7 C28 H14 CONECT C28 3 C27 N8 H15 CONECT C26 3 C19 C25 N8 CONECT N8 3 RU C28 C26 CONECT N9 3 RU C29 C30 CONECT C29 3 C36 N9 C32 CONECT C30 3 N9 C31 H16 CONECT C31 3 C30 N10 H17 CONECT N10 2 C31 C32 CONECT C32 3 C29 N10 C33 CONECT C33 3 C32 C34 H18 CONECT C34 3 C33 C35 H19 CONECT C35 3 C36 C34 N11 CONECT N11 2 C35 C37 CONECT C37 3 C38 N11 H20 CONECT H1 1 C14 CONECT H2 1 C9 CONECT H3 1 C11 CONECT H4 1 C12 CONECT H5 1 C16 CONECT H6 1 C4 CONECT H7 1 C3 CONECT H8 1 C2 CONECT H9 1 C38 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C30 CONECT H17 1 C31 CONECT H18 1 C33 CONECT H19 1 C34 CONECT H20 1 C37 END HET RKF 73 HETNAM RKF (11,12-difluorodipyrido[3,2-a:2',3'-c]phenazine-kappa~2 HETNAM 2 RKF ~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~ HETNAM 3 RKF ,N~10~)]ruthenium(2+) FORMUL RKF C38 H20 F2 N12 Ru1 2+ RESIDUE RKL 73 CONECT C1 3 N2 C5 C10 CONECT N1 3 RU C10 C12 CONECT C2 3 N2 C3 H2 CONECT N2 3 RU C1 C2 CONECT C3 3 C2 C4 H3 CONECT N3 2 C6 C15 CONECT C4 3 C3 C5 H4 CONECT N4 2 C7 C13 CONECT C5 3 C1 C4 C6 CONECT N5 3 RU C19 C20 CONECT C6 3 N3 C5 C7 CONECT N6 2 C21 C22 CONECT C7 3 N4 C6 C8 CONECT N7 2 C25 C27 CONECT C8 3 C7 C9 C10 CONECT N8 3 RU C26 C28 CONECT C9 3 C8 C11 H9 CONECT N9 3 RU C29 C30 CONECT C10 3 C1 N1 C8 CONECT N10 2 C31 C32 CONECT C11 3 C9 C12 H11 CONECT N11 2 C35 C37 CONECT C12 3 N1 C11 H12 CONECT N12 3 RU C36 C38 CONECT C13 3 N4 C14 C15 CONECT C14 3 C13 C18 H14 CONECT C15 3 N3 C13 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 3 N5 C22 C26 CONECT C20 3 N5 C21 H20 CONECT C21 3 N6 C20 H21 CONECT C22 3 N6 C19 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 N7 C24 C26 CONECT C26 3 N8 C19 C25 CONECT C27 3 N7 C28 H27 CONECT C28 3 N8 C27 H28 CONECT C29 3 N9 C32 C36 CONECT C30 3 N9 C31 H30 CONECT C31 3 N10 C30 H31 CONECT C32 3 N10 C29 C33 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 N11 C34 C36 CONECT C36 3 N12 C29 C35 CONECT C37 3 N11 C38 H37 CONECT C38 3 N12 C37 H38 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 END HET RKL 73 HETNAM RKL Ru(tap)2(dppz) complex FORMUL RKL C38 H22 N12 Ru1 2+ RESIDUE RKP 77 CONECT C1 3 N2 C5 C10 CONECT N1 3 RU C10 C12 CONECT C2 3 N2 C3 H2 CONECT N2 3 RU C1 C2 CONECT C3 3 C2 C4 H3 CONECT N3 2 C6 C15 CONECT C4 3 C3 C5 H4 CONECT N4 2 C7 C13 CONECT C5 3 C1 C4 C6 CONECT N5 3 RU C19 C20 CONECT C6 3 N3 C5 C7 CONECT C7 3 N4 C6 C8 CONECT C8 3 C7 C9 C10 CONECT N8 3 RU C26 C28 CONECT C9 3 C8 C11 H9 CONECT N9 3 RU C29 C30 CONECT C10 3 C1 N1 C8 CONECT C11 3 C9 C12 H11 CONECT C12 3 N1 C11 H12 CONECT N12 3 RU C36 C38 CONECT C13 3 N4 C14 C15 CONECT C14 3 C13 C18 H14 CONECT C15 3 N3 C13 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 3 N5 C22 C26 CONECT C20 3 N5 C21 H20 CONECT C21 3 C20 C41 H21 CONECT C22 3 C19 C23 C41 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C42 CONECT C26 3 N8 C19 C25 CONECT C27 3 C28 C42 H27 CONECT C28 3 N8 C27 H28 CONECT C29 3 N9 C32 C36 CONECT C30 3 N9 C31 H30 CONECT C31 3 C30 C43 H31 CONECT C32 3 C29 C33 C43 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 C44 CONECT C36 3 N12 C29 C35 CONECT C37 3 C38 C44 H37 CONECT C38 3 N12 C37 H38 CONECT C41 3 C21 C22 H41 CONECT C42 3 C25 C27 H42 CONECT C43 3 C31 C32 H43 CONECT C44 3 C35 C37 H44 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 END HET RKP 77 HETNAM RKP Lambda-Ru(phen)2(dppz) complex FORMUL RKP C42 H26 N8 Ru1 RESIDUE RKS 74 CONECT C1 3 C2 C7 C8 CONECT N1 3 C8 C9 HN1 CONECT O1 2 C2 HO1 CONECT C2 3 C1 O1 C4 CONECT N4 3 C11 C12 HN2 CONECT O2 2 C4 HO2 CONECT C4 3 C2 O2 C5 CONECT O3 1 C8 CONECT C5 3 C4 C6 H4 CONECT N2 3 O6 C19 C20 CONECT C6 3 C5 C7 H5 CONECT C7 3 C1 C6 H6 CONECT O4 1 C11 CONECT C8 3 C1 N1 O3 CONECT O5 2 C15 C22 CONECT O6 2 N2 HO7 CONECT O7 1 C20 CONECT O8 1 C15 CONECT C9 4 N1 C10 C11 HO8 CONECT C10 4 C9 C13 H12 H13 CONECT C11 3 N4 O4 C9 CONECT C12 4 N4 C15 C16 H13A CONECT C13 4 C10 C14 H17 H18 CONECT C14 4 C13 C23 H18A H19 CONECT C15 3 O5 O8 C12 CONECT C16 4 C12 C17 H19A H19B CONECT C17 4 C16 C18 H30 H30A CONECT C18 4 C17 C19 H31 H31A CONECT C19 4 N2 C18 H32 H32A CONECT C20 3 N2 O7 C21 CONECT C21 4 C20 H33 H33A H37 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N4 CONECT HO2 1 O2 CONECT H5 1 C6 CONECT H6 1 C7 CONECT C22 4 O5 H311 H321 H331 CONECT HO7 1 O6 CONECT HO8 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H13A 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT C23 4 C14 N3 H34 H35 CONECT H18A 1 C14 CONECT H19 1 C14 CONECT H19A 1 C16 CONECT H19B 1 C16 CONECT H30 1 C17 CONECT H30A 1 C17 CONECT H31 1 C18 CONECT H31A 1 C18 CONECT H32 1 C19 CONECT H32A 1 C19 CONECT H33 1 C21 CONECT H33A 1 C21 CONECT H37 1 C21 CONECT N3 3 C23 C24 O9 CONECT C24 3 N3 O10 C25 CONECT O9 2 N3 H36 CONECT O10 1 C24 CONECT C25 4 C24 H371 H38 H39 CONECT H311 1 C22 CONECT H321 1 C22 CONECT H331 1 C22 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 O9 CONECT H371 1 C25 CONECT H38 1 C25 CONECT H39 1 C25 CONECT H4 1 C5 END HET RKS 74 HETSYN RKS 2,3-catecholamide bis-lysine(hydroxamate) methyl ester HETNAM RKS methyl N~6~-acetyl-N~2~-[(2,3-dihydroxyphenyl)carbonyl] HETNAM 2 RKS -N~6~-hydroxy-D-lysyl-N~6~-acetyl-N~6~-hydroxy-L-lysina HETNAM 3 RKS te FORMUL RKS C24 H36 N4 O10 RESIDUE RKT 20 CONECT N5 2 C19 C20 CONECT N6 2 C21 C22 CONECT N7 2 C25 C27 CONECT N8 2 C26 C28 CONECT C19 3 N5 C22 C26 CONECT C20 3 N5 C21 H20 CONECT C21 3 N6 C20 H21 CONECT C22 3 N6 C19 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 N7 C24 C26 CONECT C26 3 N8 C19 C25 CONECT C27 3 N7 C28 H27 CONECT C28 3 N8 C27 H28 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 END HET RKT 20 HETNAM RKT pyrazino[2,3-f]quinoxaline FORMUL RKT C10 H6 N4 RESIDUE RL1 47 CONECT C01 3 C02 C06 O10 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 O09 CONECT C04 3 C03 C05 C11 CONECT C05 3 C04 C06 H2 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N21 CONECT O08 1 C07 CONECT O09 2 C03 H3 CONECT O10 2 C01 H4 CONECT C11 3 C04 N12 N15 CONECT N12 3 C11 C13 C16 CONECT C13 3 N12 N14 C19 CONECT N14 2 C13 N15 CONECT N15 2 C11 N14 CONECT C16 3 N12 C17 H5 CONECT C17 3 C16 C18 BR1 CONECT C18 3 C17 C19 H6 CONECT C19 3 C13 C18 H7 CONECT BR1 1 C17 CONECT N21 3 C07 C22 C26 CONECT C22 4 N21 C23 H8 H9 CONECT C23 3 C22 C24 C27 CONECT C24 3 C23 C25 C30 CONECT C25 4 C24 C26 H10 H11 CONECT C26 4 N21 C25 H12 H13 CONECT C27 3 C23 C28 H14 CONECT C28 3 C27 C29 H15 CONECT C29 3 C28 C30 H16 CONECT C30 3 C24 C29 H17 CONECT H1 1 C02 CONECT H2 1 C05 CONECT H3 1 O09 CONECT H4 1 O10 CONECT H5 1 C16 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C29 CONECT H17 1 C30 END HET RL1 47 HETNAM RL1 [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihy HETNAM 2 RL1 droxyphenyl](3,4-dihydroisoquinolin-2(1H)-yl)methanone FORMUL RL1 C22 H17 Br1 N4 O3 RESIDUE RL2 54 CONECT C4 3 O9 C3 N5 CONECT O9 1 C4 CONECT C3 4 C4 O8 C2 H31 CONECT O8 2 C3 HO8 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O6 O7 CONECT O6 2 C1 HO6 CONECT O7 1 C1 CONECT N5 3 C4 C10 HN5 CONECT C10 4 N5 C11 C12 H101 CONECT C11 3 C10 O26 N20 CONECT O26 1 C11 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C19 3 C14 C18 H191 CONECT C16 3 C15 C17 H161 CONECT C18 3 C19 C17 H181 CONECT C17 3 C16 C18 H171 CONECT C25 4 C23 H251 H252 H253 CONECT C23 4 C25 C24 C22 H231 CONECT C24 4 C23 H241 H242 H243 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 N20 H211 H212 CONECT N20 3 C11 C21 H20 CONECT H31 1 C3 CONECT HO8 1 O8 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO6 1 O6 CONECT HN5 1 N5 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H191 1 C19 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H171 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 N20 END HET RL2 54 HETSYN RL2 WRR-112 HETNAM RL2 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-AM HETNAM 2 RL2 INO-2-METHYLBUTANE FORMUL RL2 C19 H28 N2 O5 RESIDUE RL3 45 CONECT C01 3 C02 C06 O10 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 O09 CONECT C04 3 C03 C05 C11 CONECT C05 3 C04 C06 H2 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N20 CONECT O08 1 C07 CONECT O09 2 C03 H3 CONECT O10 2 C01 H4 CONECT C11 3 C04 N12 N15 CONECT N12 3 C11 C13 C16 CONECT C13 3 N12 N14 C19 CONECT N14 2 C13 N15 CONECT N15 2 C11 N14 CONECT C16 3 N12 C17 H5 CONECT C17 3 C16 C18 BR1 CONECT C18 3 C17 C19 H6 CONECT C19 3 C13 C18 H7 CONECT N20 3 C07 C24 C27 CONECT N21 3 C22 C25 C26 CONECT C22 4 N21 H9 H10 H11 CONECT BR1 1 C17 CONECT C24 4 N20 C25 H12 H13 CONECT C25 4 N21 C24 H14 H15 CONECT C26 4 N21 C27 H16 H17 CONECT C27 4 N20 C26 H18 H19 CONECT H1 1 C02 CONECT H2 1 C05 CONECT H3 1 O09 CONECT H4 1 O10 CONECT H5 1 C16 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 C27 END HET RL3 45 HETNAM RL3 [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihy HETNAM 2 RL3 droxyphenyl](4-methylpiperazin-1-yl)methanone FORMUL RL3 C18 H18 Br1 N5 O3 RESIDUE RLB 73 CONECT N7 3 RU1 C29 C33 CONECT C29 3 N7 C30 H1 CONECT C30 3 C29 C31 H2 CONECT C31 3 C30 C32 H3 CONECT C32 3 C31 C33 H4 CONECT C33 3 N7 C32 C34 CONECT C34 3 C33 N8 C35 CONECT N8 3 RU1 C34 C38 CONECT C38 3 N8 C37 H5 CONECT C37 3 C38 C36 H6 CONECT C36 3 C37 C35 H7 CONECT C35 3 C34 C36 H8 CONECT N6 3 RU1 C28 C24 CONECT C28 3 N6 C27 H9 CONECT C27 3 C28 C26 H10 CONECT C26 3 C27 C25 H11 CONECT C25 3 C26 C24 H12 CONECT C24 3 N6 C25 C23 CONECT C23 3 C24 N5 C22 CONECT N5 3 RU1 C23 C19 CONECT C19 3 N5 C20 H13 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C22 H15 CONECT C22 3 C23 C21 H16 CONECT C10 3 C11 C9 H17 CONECT C11 3 C10 N4 C6 CONECT N4 2 C11 C12 CONECT C12 3 N4 C1 C5 CONECT C1 3 C12 C13 C2 CONECT C13 3 C1 C14 H18 CONECT C14 3 C13 C15 H19 CONECT C15 3 C14 N1 H20 CONECT N1 3 RU1 C15 C2 CONECT C2 3 C1 N1 C3 CONECT C3 3 C2 C4 N2 CONECT C9 3 C10 C8 H21 CONECT C8 3 C9 C7 H22 CONECT C7 3 C8 C6 H23 CONECT C6 3 C11 C7 N3 CONECT N3 2 C6 C5 CONECT C5 3 C12 N3 C4 CONECT C4 3 C3 C5 C18 CONECT C18 3 C4 C17 H24 CONECT C17 3 C18 C16 H25 CONECT C16 3 C17 N2 H26 CONECT N2 3 RU1 C3 C16 CONECT H1 1 C29 CONECT H2 1 C30 CONECT H3 1 C31 CONECT H4 1 C32 CONECT H5 1 C38 CONECT H6 1 C37 CONECT H7 1 C36 CONECT H8 1 C35 CONECT H9 1 C28 CONECT H10 1 C27 CONECT H11 1 C26 CONECT H12 1 C25 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C10 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C9 CONECT H22 1 C8 CONECT H23 1 C7 CONECT H24 1 C18 CONECT H25 1 C17 CONECT H26 1 C16 END HET RLB 73 HETNAM RLB Lambda-[Ru(bpy)2dppz]2+ FORMUL RLB C38 H26 N8 Ru1 RESIDUE RLI 42 CONECT N10 3 C12 C14 HN10 CONECT O10 1 C12 CONECT S10 2 C14 C17 CONECT C11 4 C13 H11 H11A H11B CONECT N11 2 C14 C15 CONECT O11 2 C25 HO11 CONECT S11 2 C19 C20 CONECT C12 3 N10 O10 C13 CONECT N12 2 C18 C20 CONECT O12 1 C25 CONECT C13 4 C11 C12 H13 H13A CONECT N13 3 C20 C21 HN13 CONECT C14 3 N10 S10 N11 CONECT C15 3 N11 C16 C17 CONECT C16 4 C15 H16 H16A H16B CONECT C17 3 S10 C15 C18 CONECT C18 3 N12 C17 C19 CONECT C19 3 S11 C18 H19 CONECT C20 3 S11 N12 N13 CONECT C21 3 N13 C22 C27 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 3 O11 O12 C24 CONECT C26 3 C24 C27 H26 CONECT C27 3 C21 C26 H27 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HO11 1 O11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN13 1 N13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 END HET RLI 42 HETNAM RLI 4-{[4'-methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2 HETNAM 2 RLI -yl]amino}benzoic acid FORMUL RLI C17 H16 N4 O3 S2 RESIDUE RLJ 42 CONECT C1 3 C2 C5 H1 CONECT F1 1 C7 CONECT C2 3 C1 C3 H2 CONECT F2 1 C7 CONECT C3 3 C2 C4 C8 CONECT F3 1 C7 CONECT C4 3 C3 C6 C7 CONECT C5 3 C1 C6 N9 CONECT C6 3 C4 C5 H6 CONECT C7 4 F1 F2 F3 C4 CONECT C8 2 C3 N8 CONECT N8 1 C8 CONECT N9 3 C5 C10 HN9 CONECT C10 3 N9 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 O11 C12 C13 CONECT O11 2 C11 HO11 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C11 O14 H13 H13A CONECT O14 2 C13 C16 CONECT C16 3 O14 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 2 C19 N22 CONECT N22 1 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET RLJ 42 HETNAM RLJ (2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)p HETNAM 2 RLJ henyl]-2-hydroxy-2-methylpropanamide FORMUL RLJ C19 H14 F3 N3 O3 RESIDUE RLL 48 CONECT CAA 4 CBE HAA HAAA HAAB CONECT NAB 1 CAI CONECT NAC 1 CAJ CONECT OAD 1 CAW CONECT OAE 2 CBE HOAE CONECT FAF 1 CBF CONECT FAG 1 CBF CONECT FAH 1 CBF CONECT CAI 2 NAB CAY CONECT CAJ 2 NAC CAZ CONECT CAK 3 CAL CAQ HAK CONECT CAL 3 CAK CAR HAL CONECT CAM 3 CAN CAX HAM CONECT CAN 3 CAM CAY HAN CONECT CAO 3 CAP CAZ HAO CONECT CAP 3 CAO CBA HAP CONECT CAQ 3 CAK CBC HAQ CONECT CAR 3 CAL CBD HAR CONECT CAS 3 CAX CBB HAS CONECT CAT 4 OAV CBE HAT HATA CONECT NAU 3 CAW CAX HNAU CONECT OAV 2 CAT CBA CONECT CAW 3 OAD NAU CBE CONECT CAX 3 CAM CAS NAU CONECT CAY 3 CAI CAN CBB CONECT CAZ 3 CAJ CAO CBC CONECT CBA 3 CAP OAV CBD CONECT CBB 3 CAS CAY CBF CONECT CBC 3 CAQ CAZ CBD CONECT CBD 3 CAR CBA CBC CONECT CBE 4 CAA OAE CAT CAW CONECT CBF 4 FAF FAG FAH CBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAE 1 OAE CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAU 1 NAU END HET RLL 48 HETNAM RLL (2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trif HETNAM 2 RLL luoromethyl)phenyl]-2-hydroxy-2-methylpropanamide FORMUL RLL C23 H16 F3 N3 O3 RESIDUE RLM 26 CONECT CAI 3 CAN CAQ HAI CONECT CAN 3 CAI CLC CAP CONECT CLC 1 CAN CONECT CAP 3 CAN OAA CAO CONECT OAA 2 CAP HAA CONECT CAO 3 CAP CLD CAJ CONECT CLD 1 CAO CONECT CAJ 3 CAO CAQ HAJ CONECT CAQ 3 CAI CAJ NAK CONECT NAK 3 CAQ CAM HAK CONECT CAM 3 NAK CAG CAH CONECT CAG 3 CAM CAE HAG CONECT CAE 3 CAG CAL HAE CONECT CAL 3 CAE OAB CAF CONECT OAB 2 CAL HAB CONECT CAF 3 CAL CAH HAF CONECT CAH 3 CAM CAF HAH CONECT HAI 1 CAI CONECT HAA 1 OAA CONECT HAJ 1 CAJ CONECT HAK 1 NAK CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAB 1 OAB CONECT HAF 1 CAF END HET RLM 26 HETNAM RLM 2,6-bis(chloranyl)-4-[(4-hydroxyphenyl)amino]phenol FORMUL RLM C12 H9 Cl2 N1 O2 RESIDUE RLP 45 CONECT O19 2 C18 H19O CONECT C18 3 O19 O18 C17 CONECT O18 1 C18 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C7 H161 H162 CONECT C7 3 C16 C8 N6 CONECT C8 3 C7 O8 N9 CONECT O8 2 C8 HO8 CONECT N9 3 C8 C10 C11 CONECT C10 3 N9 C5 N1 CONECT C5 3 C10 N6 C4 CONECT N6 2 C7 C5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 2 C10 C2 CONECT C11 4 N9 C12 H111 H112 CONECT C12 4 C11 O12 C13 H121 CONECT O12 2 C12 H12O CONECT C13 4 C12 O13 C14 H131 CONECT O13 2 C13 H13O CONECT C14 4 C13 O14 C15 H141 CONECT O14 2 C14 H14O CONECT C15 4 C14 O15 H151 H152 CONECT O15 2 C15 H15O CONECT H19O 1 O19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO8 1 O8 CONECT HN3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H12O 1 O12 CONECT H131 1 C13 CONECT H13O 1 O13 CONECT H141 1 C14 CONECT H14O 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H15O 1 O15 END HET RLP 45 HETNAM RLP 3-(7-HYDROXY-8-RIBITYLLUMAZINE-6-YL) PROPIONIC ACID FORMUL RLP C14 H18 N4 O9 RESIDUE RLT 53 CONECT CAA 4 CAW HAA HAAA HAAB CONECT CAB 4 NBE HAB HABA HABB CONECT CAC 4 CBF HAC HACA HACB CONECT CAD 4 CBF HAD HADA HADB CONECT OAE 1 CAU CONECT OAF 1 CAV CONECT OAG 1 CBD CONECT OAH 2 CAZ HOAH CONECT FAI 1 CAX CONECT CAJ 3 CAL CAX HAJ CONECT CAK 3 CAM CAX HAK CONECT CAL 3 CAJ CAY HAL CONECT CAM 3 CAK CAY HAM CONECT CAN 4 NAR CAY HAN HANA CONECT NAO 2 NAP CAW CONECT NAP 2 NAO CBA CONECT NAQ 2 CBB CBC CONECT NAR 3 CAN CAU HNAR CONECT NAS 3 CAV CBF HNAS CONECT OAT 2 CAW CBA CONECT CAU 3 OAE NAR CBB CONECT CAV 3 OAF NAS CBA CONECT CAW 3 CAA NAO OAT CONECT CAX 3 FAI CAJ CAK CONECT CAY 3 CAL CAM CAN CONECT CAZ 3 OAH CBB CBD CONECT CBA 3 NAP OAT CAV CONECT CBB 3 NAQ CAU CAZ CONECT CBC 3 NAQ NBE CBF CONECT CBD 3 OAG CAZ NBE CONECT NBE 3 CAB CBC CBD CONECT CBF 4 CAC CAD NAS CBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAH 1 OAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAR 1 NAR CONECT HNAS 1 NAS END HET RLT 53 HETSYN RLT RALTEGRAVIR, MK0518 HETNAM RLT N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[( HETNAM 2 RLT 5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-o HETNAM 3 RLT xo-1,6-dihydropyrimidine-4-carboxamide FORMUL RLT C20 H21 F1 N6 O5 RESIDUE RM1 24 CONECT C10 4 N10 H101 H102 H103 CONECT N10 3 C10 C9 H10 CONECT C9 4 N10 C8 C1 H9 CONECT C8 3 C9 C7 C3 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C8 C4 C2 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C1 4 C9 C2 H1C1 H1C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H10 1 N10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 END HET RM1 24 HETNAM RM1 N-METHYL-1(R)-AMINOINDAN FORMUL RM1 C10 H13 N1 RESIDUE RM2 27 CONECT C13 3 C12 H131 H132 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 N10 H11 CONECT N10 2 C11 C9 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT O4 2 C4 H4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 O4 END HET RM2 27 HETNAM RM2 4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN FORMUL RM2 C12 H13 N1 O1 RESIDUE RM4 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6 H6A H6B CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET RM4 23 HETNAM RM4 6-deoxy-beta-L-mannopyranose FORMUL RM4 C6 H12 O5 RESIDUE RM8 45 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C2 C9 HN1 CONECT C2 3 C1 N1 C3 CONECT N2 3 C10 C11 C14 CONECT C3 3 C2 C4 C10 CONECT N3 3 C12 C13 C15 CONECT C4 3 C3 C5 C9 CONECT N4 2 C15 C19 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C4 C8 CONECT C10 4 N2 C3 H10 H10A CONECT C11 4 N2 C12 H11 H11A CONECT C12 4 N3 C11 H12 H12A CONECT C13 4 N3 C14 H13 H13A CONECT C14 4 N2 C13 H14 H14A CONECT C15 3 N3 N4 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 N4 C18 H19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET RM8 45 HETNAM RM8 2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H- HETNAM 2 RM8 indole FORMUL RM8 C19 H22 N4 RESIDUE RMA 29 CONECT C13 2 C12 H13 CONECT C12 2 C13 C11 CONECT C11 4 C12 N10 H111 H112 CONECT N10 3 C11 C10 C9 CONECT C10 4 N10 H101 H102 H103 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9 1 C9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET RMA 29 HETSYN RMA N-METHYL-N-PROPARGYL-1(R)-AMINOINDAN HETNAM RMA N-[(1S)-2,3-DIHYDRO-1H-INDEN-1-YL]-N-METHYL-N-PROP-2-YN HETNAM 2 RMA YLAMINE FORMUL RMA C13 H15 N1 RESIDUE RMB 40 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1' CONECT C2 3 N3 N1 H21 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H41 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H61 CONECT C7 3 C7A C6 H71 CONECT C8 4 C5 H81 H82 H83 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT H21 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET RMB 40 HETSYN RMB MONO-[3,4-DIHYDROXY-5-(5-METHYL-BENZOIMIDAZOL-1-YL)-TET HETSYN 2 RMB RAHYDOR-FURAN-2-YLMETHYL] ESTER HETNAM RMB N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHYLBENZIMIDAZOLE FORMUL RMB C13 H17 N2 O7 P1 RESIDUE RMC 55 CONECT OAP 2 CAQ HAP CONECT CAQ 4 OAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAK NAS HAR CONECT CAK 4 CAR CAI HAK1 HAK2 CONECT CAI 4 CAK HAI1 HAI2 HAI3 CONECT NAS 3 CAR CAT HAS CONECT CAT 3 NAS NAU NAL CONECT NAU 2 CAT CAV CONECT CAV 3 NAU NAW CAN CONECT NAW 3 CAV CAZ CAX CONECT CAZ 4 NAW CAY CBA HAZ CONECT CAY 4 CAZ HAY1 HAY2 HAY3 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT CAX 3 NAW NAO HAX CONECT CAN 3 CAV NAO CAM CONECT NAO 2 CAX CAN CONECT NAL 2 CAT CAM CONECT CAM 3 CAN NAL NAJ CONECT NAJ 3 CAM CAD CBB CONECT CAD 4 NAJ CAB HAD1 HAD2 CONECT CAE 3 CAG CAB HAE CONECT CAG 3 CAE CAH HAG CONECT CAH 3 CAG CAF HAH CONECT CAF 3 CAH CAC HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAD CAE CAC CONECT CBB 4 NAJ HBB1 HBB2 HBB3 CONECT HAP 1 OAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR 1 CAR CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HAS 1 NAS CONECT HAZ 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAX 1 CAX CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB END HET RMC 55 HETSYN RMC N6-METHYL-(R)-ROSCOVITINE, R-2-[6-(BENZYL-METHYL-AMINO) HETSYN 2 RMC -9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL HETNAM RMC (2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2 HETNAM 2 RMC -YL}AMINO)BUTAN-1-OL FORMUL RMC C20 H28 N6 O1 RESIDUE RMD 47 CONECT C2A 4 C1A C3A H1 H2 CONECT C1A 3 C2A O1A NA CONECT O1A 1 C1A CONECT C3A 4 C2A C4A H3 H4 CONECT C4A 3 C3A O2A NA CONECT O2A 1 C4A CONECT NA 3 C1A C4A C1B CONECT C1B 4 NA C2B H5 H6 CONECT C2B 4 C1B C3B H7 H8 CONECT C3B 4 C2B C7B C4B RH CONECT C7B 4 C3B C6B RH H9 CONECT C6B 4 C7B C5B RH H10 CONECT C5B 4 C6B C4B RH H11 CONECT C4B 4 C3B C5B RH H12 CONECT C8C 4 RH C7C C1C H13 CONECT C7C 4 C8C C6C H14 H15 CONECT C6C 4 C7C C5C H16 H17 CONECT C1C 4 RH C8C C2C H18 CONECT C2C 4 C1C C3C H19 H20 CONECT C3C 4 C2C C4C H21 H22 CONECT C4C 4 RH C3C C5C H23 CONECT C5C 4 RH C6C C4C H24 CONECT H1 1 C2A CONECT H2 1 C2A CONECT H3 1 C3A CONECT H4 1 C3A CONECT H5 1 C1B CONECT H6 1 C1B CONECT H7 1 C2B CONECT H8 1 C2B CONECT H9 1 C7B CONECT H10 1 C6B CONECT H11 1 C5B CONECT H12 1 C4B CONECT H13 1 C8C CONECT H14 1 C7C CONECT H15 1 C7C CONECT H16 1 C6C CONECT H17 1 C6C CONECT H18 1 C1C CONECT H19 1 C2C CONECT H20 1 C2C CONECT H21 1 C3C CONECT H22 1 C3C CONECT H23 1 C4C CONECT H24 1 C5C END HET RMD 47 HETNAM RMD [(1,2,5,6-eta)-cyclooctane-1,2,5,6-tetrayl]{(1,2,3,4,5- HETNAM 2 RMD eta)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclopentadie HETNAM 3 RMD nyl}rhodium FORMUL RMD C19 H24 N1 O2 Rh1 RESIDUE RME 38 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C2 C3 HN1 CONECT O1 1 C3 CONECT C2 4 C1 N1 H2 H2A CONECT N2 2 C7 C8 CONECT C3 3 N1 O1 C4 CONECT N3 3 C8 C9 C12 CONECT C4 3 C3 C5 C8 CONECT N4 3 C10 C11 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 N2 C6 H7 CONECT C8 3 N2 N3 C4 CONECT C9 4 N3 C10 H9 H9A CONECT C10 4 N4 C9 H10 H10A CONECT C11 4 N4 C12 H11 H11A CONECT C12 4 N3 C11 H12 H12A CONECT C13 4 N4 H13 H13A H13B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET RME 38 HETNAM RME N-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamid HETNAM 2 RME e FORMUL RME C13 H20 N4 O1 RESIDUE RML 79 CONECT C53 4 C17 H1 H2 H3 CONECT C17 3 C53 C18 C16 CONECT C18 3 C17 C52 C14 CONECT C52 4 C18 H4 H5 H6 CONECT C14 3 C18 C13 H7 CONECT C16 3 C17 C15 H8 CONECT C15 3 C16 N3 C13 CONECT N3 2 C15 C6 CONECT C13 3 C14 C15 N4 CONECT N4 2 C13 C7 CONECT C7 3 N4 C6 C8 CONECT C6 3 N3 C7 C5 CONECT C5 3 C6 C4 C1 CONECT C4 3 C5 C3 H9 CONECT C3 3 C4 C2 H10 CONECT C2 3 C3 N2 H11 CONECT C8 3 C7 C10 C9 CONECT C10 3 C8 C1 N1 CONECT C1 3 C5 C10 N2 CONECT N2 3 C2 C1 RU CONECT N1 3 C10 C12 RU CONECT C12 3 N1 C11 H12 CONECT C11 3 C12 C9 H13 CONECT C9 3 C8 C11 H14 CONECT N8 3 RU C28 C26 CONECT C28 3 N8 C27 H15 CONECT C27 3 C28 N7 H16 CONECT N7 2 C27 C25 CONECT C26 3 N8 C25 C19 CONECT C25 3 N7 C26 C24 CONECT C24 3 C25 C23 H17 CONECT C23 3 C24 C22 H18 CONECT C22 3 C23 N6 C19 CONECT N6 2 C22 C21 CONECT C19 3 C26 C22 N5 CONECT N5 3 RU C19 C20 CONECT C20 3 N5 C21 H19 CONECT C21 3 N6 C20 H20 CONECT N12 3 RU C38 C36 CONECT C38 3 N12 C37 H21 CONECT C37 3 C38 N11 H22 CONECT N11 2 C37 C35 CONECT C36 3 N12 C29 C35 CONECT C29 3 C36 N9 C32 CONECT N9 3 RU C29 C30 CONECT C30 3 N9 C31 H23 CONECT C31 3 C30 N10 H24 CONECT C35 3 N11 C36 C34 CONECT C34 3 C35 C33 H25 CONECT C33 3 C34 C32 H26 CONECT C32 3 C29 C33 N10 CONECT N10 2 C31 C32 CONECT H1 1 C53 CONECT H2 1 C53 CONECT H3 1 C53 CONECT H4 1 C52 CONECT H5 1 C52 CONECT H6 1 C52 CONECT H7 1 C14 CONECT H8 1 C16 CONECT H9 1 C4 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 C12 CONECT H13 1 C11 CONECT H14 1 C9 CONECT H15 1 C28 CONECT H16 1 C27 CONECT H17 1 C24 CONECT H18 1 C23 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C38 CONECT H22 1 C37 CONECT H23 1 C30 CONECT H24 1 C31 CONECT H25 1 C34 CONECT H26 1 C33 END HET RML 79 HETSYN RML Lambda-[Ru(1,4,5,8-tetraazaphenanthrene)2(11,12-dimethy HETSYN 2 RML l-dipyridophenazine)]2+ HETNAM RML (11,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2 HETNAM 2 RML ~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~ HETNAM 3 RML ,N~10~)]ruthenium(2+) FORMUL RML C40 H26 N12 Ru1 2+ RESIDUE RMM 28 CONECT N01 1 C02 CONECT C02 2 N01 C03 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 N05 O06 CONECT N05 3 C04 H051 H052 CONECT O06 1 C04 CONECT C07 3 C03 C08 H072 CONECT C08 3 C07 C09 C18 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 N15 H141 CONECT N15 3 C14 N16 H151 CONECT N16 2 N15 C17 CONECT C17 3 C13 N16 H171 CONECT C18 3 C08 C12 H181 CONECT H051 1 N05 CONECT H052 1 N05 CONECT H072 1 C07 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H141 1 C14 CONECT H151 1 N15 CONECT H171 1 C17 CONECT H181 1 C18 END HET RMM 28 HETNAM RMM (2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamid HETNAM 2 RMM e FORMUL RMM C13 H10 N4 O1 RESIDUE RMN 19 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C10 O8 H7 CONECT C10 3 C7 O11 O12 CONECT O8 2 C7 HO8 CONECT O11 1 C10 CONECT O12 2 C10 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT HO2 1 O12 END HET RMN 19 HETNAM RMN (R)-MANDELIC ACID FORMUL RMN C8 H8 O3 RESIDUE RMO 7 CONECT S1 2 AS1 MO1 CONECT AS1 3 S1 O1 O3 CONECT MO1 3 S1 O1 O2 CONECT O1 2 AS1 MO1 CONECT O2 1 MO1 CONECT O3 2 AS1 HO2 CONECT HO2 1 O3 END HET RMO 7 HETNAM RMO [arsenothionito(2-)-kappa~2~O,S](oxo)molybdenum FORMUL RMO As1 H1 Mo1 O3 S1 RESIDUE RMP 38 CONECT P 4 CMP OP1 O5' OP3 CONECT CMP 4 P HMP1 HMP2 HMP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HMP1 1 CMP CONECT HMP2 1 CMP CONECT HMP3 1 CMP CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET RMP 38 HETNAM RMP 2'-DEOXY-ADENOSINE-5'-RP-MONOMETHYLPHOSPHONATE FORMUL RMP C11 H16 N5 O5 P1 RESIDUE RMY 67 CONECT C1 4 C2 O4 S1 H1 CONECT C2 4 C1 O1 C3 H2 CONECT O1 2 C2 HOAU CONECT C3 4 C2 O2 C4 H3 CONECT O2 2 C3 C13 CONECT C4 4 C3 O3 C5 H4 CONECT O3 2 C4 HO4 CONECT C5 4 C4 O4 C6 H5 CONECT O4 2 C1 C5 CONECT C6 4 C5 O5 H6 H6A CONECT O5 2 C6 HO6 CONECT C7 4 C8 HAA HAAA HAAB CONECT C8 4 C7 S1 HAB HABA CONECT S1 2 C1 C8 CONECT C9 3 C13 O6 O7 CONECT C10 4 C11 C12 N1 HAE CONECT C11 4 C10 C15 O12 HAF CONECT C12 4 C10 C17 O8 HAG CONECT C13 4 O2 C9 C17 O12 CONECT C14 4 C16 O9 HAI HAIA CONECT C15 4 C11 C16 O10 HAJ CONECT C16 4 C14 C15 O11 HAK CONECT C17 4 C12 C13 HAL HALA CONECT C18 3 C19 N1 O13 CONECT C19 4 C18 HAN HANA HANB CONECT N1 3 C10 C18 HNAO CONECT O6 2 C9 HOAP CONECT O7 1 C9 CONECT O8 2 C12 HOAQ CONECT O9 2 C14 HOAR CONECT O10 2 C15 HOAS CONECT O11 2 C16 HOAT CONECT O12 2 C11 C13 CONECT O13 1 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O5 CONECT HAA 1 C7 CONECT HAAA 1 C7 CONECT HAAB 1 C7 CONECT HAB 1 C8 CONECT HABA 1 C8 CONECT HAE 1 C10 CONECT HAF 1 C11 CONECT HAG 1 C12 CONECT HAI 1 C14 CONECT HAIA 1 C14 CONECT HAJ 1 C15 CONECT HAK 1 C16 CONECT HAL 1 C17 CONECT HALA 1 C17 CONECT HAN 1 C19 CONECT HANA 1 C19 CONECT HANB 1 C19 CONECT HNAO 1 N1 CONECT HOAP 1 O6 CONECT HOAQ 1 O8 CONECT HOAR 1 O9 CONECT HOAS 1 O10 CONECT HOAT 1 O11 CONECT HOAU 1 O1 END HET RMY 67 HETSYN RMY alpha-2,3-sialyl (1-thioethyl)galactose HETNAM RMY ethyl 3-O-[5-(acetylamino)-3,5-dideoxy-D-glycero-alpha- HETNAM 2 RMY D-galacto-non-2-ulopyranonosyl]-1-thio-beta-D-galactopy HETNAM 3 RMY ranoside FORMUL RMY C19 H33 N1 O13 S1 RESIDUE RN1 30 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 C10 CONECT C06 3 C01 C05 H4 CONECT C07 3 C04 C08 H5 CONECT C08 3 C07 C09 H6 CONECT C09 3 C08 C10 H7 CONECT C10 3 C05 C09 O11 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H8 H9 CONECT C13 4 C12 C14 O15 H10 CONECT C14 4 C13 O16 H11 H12 CONECT O15 2 C13 H13 CONECT O16 2 C14 H14 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 O15 CONECT H14 1 O16 END HET RN1 30 HETNAM RN1 (2R)-3-(naphthalen-1-yloxy)propane-1,2-diol FORMUL RN1 C13 H14 O3 RESIDUE RN8 46 CONECT C4 3 C6 C11 H4 CONECT C5 3 C12 C3 H5 CONECT C6 3 C4 C12 H6 CONECT C7 4 C13 C1 H7 H7A CONECT C8 4 C14 C2 H8 H8A CONECT C10 2 C16 N24 CONECT C13 3 C7 C15 S29 CONECT C15 3 C13 C17 C9 CONECT C17 3 C15 C11 C19 CONECT C20 3 C22 S30 C18 CONECT C21 3 C19 O27 O25 CONECT C22 3 C20 O28 O26 CONECT O28 1 C22 CONECT O26 2 C22 HO26 CONECT S30 2 C20 C14 CONECT C14 3 C8 S30 C16 CONECT C2 4 C8 H2 H2A H2B CONECT C18 3 C20 C16 C12 CONECT C16 3 C10 C14 C18 CONECT N24 1 C10 CONECT C12 3 C5 C6 C18 CONECT C11 3 C4 C17 C3 CONECT C3 3 C5 C11 H3 CONECT C9 2 C15 N23 CONECT N23 1 C9 CONECT C19 3 C17 C21 S29 CONECT O27 1 C21 CONECT O25 2 C21 HO25 CONECT S29 2 C13 C19 CONECT C1 4 C7 H1 H1A H1B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO26 1 O26 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT HO25 1 O25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET RN8 46 HETNAM RN8 3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-car HETNAM 2 RN8 boxylic acid) FORMUL RN8 C22 H16 N2 O4 S2 RESIDUE RNA 38 CONECT C 3 C1 C3 H CONECT C1 3 C C2 H1 CONECT C2 3 C1 O C16 CONECT O 2 C2 C3 CONECT C3 3 C O C4 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 S C15 C16 CONECT S 2 C5 C6 CONECT C6 3 S N N1 CONECT N 3 C6 S1 HN CONECT S1 4 N C7 O14 O1 CONECT C7 3 S1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C10 H131 H132 H133 CONECT O14 1 S1 CONECT O1 1 S1 CONECT C15 3 C5 N1 O2 CONECT N1 2 C6 C15 CONECT O2 1 C15 CONECT C16 3 C2 C5 H16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN 1 N CONECT H16 1 C16 CONECT H1 1 C1 CONECT H 1 C CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET RNA 38 HETSYN RNA (Z)-4-METHYL-N-(5-((5-METHYLFURAN-2-YL)METHYLENE)-4-OXO HETSYN 2 RNA -4,5-DIHYDROTHIAZOL-2-YL)BENZENESULFONAMIDE HETNAM RNA 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO- HETNAM 2 RNA 4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE FORMUL RNA C16 H14 N2 O4 S2 RESIDUE RNB 45 CONECT CAA 4 CAO H1 H2 H3 CONECT CAO 3 CAA CAB CAJ CONECT CAB 4 CAO H4 H5 H6 CONECT CAJ 3 CAO CAL H7 CONECT CAL 4 CAJ CAN H8 H9 CONECT CAN 4 CAL CAP H10 H11 CONECT CAP 3 CAN CAC CAK CONECT CAC 4 CAP H12 H13 H14 CONECT CAK 3 CAP CAM H15 CONECT CAM 4 CAK CAV H16 H17 CONECT CAV 3 CAM CAS CAR CONECT CAS 3 CAV OAG CAU CONECT OAG 2 CAS H18 CONECT CAU 3 CAS CAI CAQ CONECT CAI 3 CAU OAE H19 CONECT OAE 1 CAI CONECT CAQ 3 CAU CAD CAT CONECT CAD 4 CAQ H20 H21 H22 CONECT CAT 3 CAQ CL CAR CONECT CL 1 CAT CONECT CAR 3 CAV CAT OAF CONECT OAF 2 CAR H23 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAJ CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAK CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 OAG CONECT H19 1 CAI CONECT H20 1 CAD CONECT H21 1 CAD CONECT H22 1 CAD CONECT H23 1 OAF END HET RNB 45 HETSYN RNB Colletochlorin B HETNAM RNB 3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,6-di HETNAM 2 RNB hydroxy-2-methylbenzaldehyde FORMUL RNB C18 H23 Cl1 O3 RESIDUE RND 60 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C06 N07 CONECT C06 3 C01 C05 C08 CONECT N07 3 C05 C09 H5 CONECT C08 3 C06 C09 C10 CONECT C09 3 N07 C08 H6 CONECT C10 4 C08 N11 H7 H8 CONECT N11 3 C10 C12 C16 CONECT C12 4 N11 C13 H10 H11 CONECT C13 4 C12 C14 H12 H13 CONECT C14 4 C13 C15 N17 H14 CONECT C15 4 C14 C16 H15 H16 CONECT C16 4 N11 C15 H17 H18 CONECT N17 3 C14 C18 H19 CONECT C18 3 N17 C19 O20 CONECT C19 4 C18 C21 N22 H20 CONECT O20 1 C18 CONECT C21 4 C19 C23 H21 H22 CONECT N22 3 C19 H23 H24 CONECT C23 3 C21 C25 C26 CONECT N24 3 C25 C27 H26 CONECT C25 3 C23 N24 H27 CONECT C26 3 C23 C27 C31 CONECT C27 3 N24 C26 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 N07 CONECT H6 1 C09 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 N17 CONECT H20 1 C19 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 N22 CONECT H24 1 N22 CONECT H26 1 N24 CONECT H27 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET RND 60 HETNAM RND N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-L-tryptophana HETNAM 2 RND mide FORMUL RND C25 H29 N5 O1 RESIDUE RNG 32 CONECT O 1 C CONECT C 3 O CA H CONECT CA 4 C CH HA1 HA2 CONECT CH 4 CA CG N2 HH CONECT CG 4 CH CF HG1 HG2 CONECT CF 4 CG CE HF1 HF2 CONECT CE 4 CF N1 HE1 HE2 CONECT N1 3 CE C1 N2 CONECT C1 3 N1 O1 CD CONECT O1 1 C1 CONECT CD 4 C1 CC HD1 HD2 CONECT CC 4 CD CB HC1 HC2 CONECT CB 4 CC C2 HB1 HB2 CONECT C2 3 CB O2 N2 CONECT O2 1 C2 CONECT N2 3 CH N1 C2 CONECT H 1 C CONECT HA1 1 CA CONECT HA2 1 CA CONECT HH 1 CH CONECT HG1 1 CG CONECT HG2 1 CG CONECT HF1 1 CF CONECT HF2 1 CF CONECT HE1 1 CE CONECT HE2 1 CE CONECT HD1 1 CD CONECT HD2 1 CD CONECT HC1 1 CC CONECT HC2 1 CC CONECT HB1 1 CB CONECT HB2 1 CB END HET RNG 32 HETSYN RNG FUSED RING FRAGMENT OF INHIBITOR HETNAM RNG (6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN-1- HETNAM 2 RNG YL)-ACETALDEHYDE FRAGMENT FORMUL RNG C11 H16 N2 O3 RESIDUE RNH 54 CONECT CAA 4 CAJ CAY HAA HAAA CONECT CAB 4 CAW HAB HABA HABB CONECT CAC 4 CAW HAC HACA HACB CONECT OAD 1 CAT CONECT OAE 1 CAU CONECT OAG 2 CAV HOAG CONECT CAJ 4 CAA CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL NAQ HAM HAMA CONECT CAN 4 CAO NAR HAN HANA CONECT CAO 4 CAN CAT HAO HAOA CONECT CAP 4 OAS CAW HAP HAPA CONECT NAQ 3 CAM CAT HNAQ CONECT NAR 3 CAN CAU HNAR CONECT OAS 2 CAP HOAS CONECT CAT 3 OAD CAO NAQ CONECT CAU 3 OAE NAR CAV CONECT CAV 4 OAG CAU CAW HAV CONECT CAW 4 CAB CAC CAP CAV CONECT CAY 4 CAA CAZ HAY HAYA CONECT CAZ 4 CAY HAZ HAZA HAZB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAG 1 OAG CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ CONECT HNAR 1 NAR CONECT HOAS 1 OAS CONECT HAV 1 CAV CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ END HET RNH 54 HETSYN RNH N-heptylpantothenamide HETNAM RNH (2R)-N-[3-(heptylamino)-3-oxopropyl]-2,4-dihydroxy-3,3- HETNAM 2 RNH dimethylbutanamide FORMUL RNH C16 H32 N2 O4 RESIDUE RNN 52 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C4 C5 H3 CONECT C4 3 C3 C6 H4 CONECT C5 3 C1 C3 C11 CONECT C6 3 C2 C4 C12 CONECT C7 4 C15 H7 H7A H7B CONECT C8 4 C15 H8 H8A H8B CONECT C9 4 C16 H9 H9A H9B CONECT C10 4 C16 H10 H10A H10B CONECT C11 4 C5 C13 H11 H11A CONECT C12 4 C6 C14 H12 H12A CONECT C13 4 C11 N17 H13 H13A CONECT C14 4 C12 N18 H14 H14A CONECT C15 4 C7 C8 S23 H15 CONECT C16 4 C9 C10 S24 H16 CONECT N17 3 C13 S23 HN17 CONECT N18 3 C14 S24 HN18 CONECT O19 1 S23 CONECT O20 1 S23 CONECT O21 1 S24 CONECT O22 1 S24 CONECT S23 4 C15 N17 O19 O20 CONECT S24 4 C16 N18 O21 O22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT HN18 1 N18 END HET RNN 52 HETNAM RNN N,N'-(benzene-1,4-diyldiethane-2,1-diyl)dipropane-2-sul HETNAM 2 RNN fonamide FORMUL RNN C16 H28 N2 O4 S2 RESIDUE RNO 19 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 O3 H7 CONECT C8 4 C7 O3 H81 H82 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT O3 2 C7 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET RNO 19 HETSYN RNO (2R)-2-(4-NITROPHENYL)OXIRANE HETNAM RNO (R)-PARA-NITROSTYRENE OXIDE FORMUL RNO C8 H7 N1 O3 RESIDUE RNP 38 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT O1 2 C1 C11 CONECT C11 4 O1 C12 H111 H112 CONECT C12 4 C11 O2 C13 H12 CONECT O2 2 C12 HA CONECT C13 3 C12 N1 H13 CONECT N1 2 C13 C14 CONECT C14 4 N1 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HA 1 O2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET RNP 38 HETNAM RNP (1E,2R)-1-(ISOPROPYLIMINO)-3-(1-NAPHTHYLOXY)PROPAN-2-OL FORMUL RNP C16 H19 N1 O2 RESIDUE RNR 67 CONECT N1 2 C2 C14 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N26 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N15 CONECT C13 3 C12 C14 H13 CONECT C14 3 N1 C9 C13 CONECT N15 3 C12 C16 HN15 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 C21 C25 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 F23 C24 H22 CONECT F23 1 C22 CONECT C24 4 C22 C25 H24 H24A CONECT C25 4 N20 C24 H25 H25A CONECT N26 3 C4 C27 HN26 CONECT C27 3 N26 O28 C29 CONECT O28 1 C27 CONECT C29 4 C27 C30 H29 H29A CONECT C30 4 C29 N31 H30 H30A CONECT N31 3 C30 C32 C36 CONECT C32 4 N31 C33 H32 H32A CONECT C33 4 C32 F34 C35 H33 CONECT F34 1 C33 CONECT C35 4 C33 C36 H35 H35A CONECT C36 4 N31 C35 H36 H36A CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN26 1 N26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 END HET RNR 67 HETSYN RNR N,N'-acridine-3,6-diylbis{3-[(3R)-3-fluoropyrrolidin-1- HETSYN 2 RNR yl]propanamide} HETNAM RNR 3,6-bis(3-(3'-(R)-fluoropyrrolindino)propionamido)acrid HETNAM 2 RNR ine FORMUL RNR C27 H31 F2 N5 O2 RESIDUE RNS 23 CONECT C1 3 C2 O1 H11 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H11 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET RNS 23 HETNAM RNS L-RHAMNOSE FORMUL RNS C6 H12 O5 RESIDUE RNT 25 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET RNT 25 HETNAM RNT L-RHAMNITOL FORMUL RNT C6 H14 O5 RESIDUE RNY 80 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C35 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C33 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 C33 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 C12 C31 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 C29 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 N23 CONECT C22 3 C17 C21 H22 CONECT N23 3 C21 C28 C24 CONECT C28 4 N23 C27 H281 H282 CONECT C27 4 C28 O26 H271 H272 CONECT O26 2 C27 C25 CONECT C25 4 O26 C24 H251 H252 CONECT C24 4 N23 C25 H241 H242 CONECT C29 3 C13 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C11 C30 C32 CONECT C32 4 C31 H321 H322 H323 CONECT C33 3 C5 C9 C34 CONECT C34 3 C33 C35 H34 CONECT C35 3 C3 C34 O36 CONECT O36 2 C35 C37 CONECT C37 4 O36 C38 H371 H372 CONECT C38 4 C37 N39 H381 H382 CONECT N39 3 C38 C43 C40 CONECT C43 4 N39 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 N39 C41 H401 H402 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H14 1 N14 CONECT H29 1 C29 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H34 1 C34 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 END HET RNY 80 HETNAM RNY N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN- HETNAM 2 RNY 4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLPYRIDINE-4- HETNAM 3 RNY CARBOXAMIDE FORMUL RNY C32 H37 N7 O4 RESIDUE RO0 78 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 N8 CONECT C4 3 C1 C9 H4 CONECT C5 3 C2 C10 C11 CONECT C6 3 C2 C12 H6 CONECT C7 4 C3 C13 H71 H72 CONECT N8 2 C3 C10 CONECT C9 3 C4 C12 O14 CONECT C10 3 C5 N8 H10 CONECT C11 4 C5 N15 H111 H112 CONECT C12 3 C6 C9 O16 CONECT C13 3 C7 C17 C18 CONECT O14 2 C9 C19 CONECT N15 3 C11 C20 C21 CONECT O16 2 C12 C22 CONECT C17 3 C13 C23 H17 CONECT C18 3 C13 C24 H18 CONECT C19 4 O14 H191 H192 H193 CONECT C20 4 N15 C25 H201 H202 CONECT C21 4 N15 C26 H211 H212 CONECT C22 4 O16 H221 H222 H223 CONECT C23 3 C17 C27 O28 CONECT C24 3 C18 C27 H24 CONECT C25 4 C20 C29 H251 H252 CONECT C26 4 C21 C29 H261 H262 CONECT C27 3 C23 C24 O30 CONECT O28 2 C23 C31 CONECT C29 4 C25 C26 C32 H29 CONECT O30 2 C27 C33 CONECT C31 4 O28 H311 H312 H313 CONECT C32 3 C29 C34 C35 CONECT C33 4 O30 H331 H332 H333 CONECT C34 3 C32 C36 O37 CONECT C35 3 C32 C38 H35 CONECT C36 3 C34 C39 H36 CONECT O37 2 C34 C40 CONECT C38 3 C35 C39 H38 CONECT C39 3 C36 C38 H39 CONECT C40 4 O37 H401 H402 H403 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET RO0 78 HETSYN RO0 ISOQUINOLINE DERIVATIVE PA-082 HETNAM RO0 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYP HETNAM 2 RO0 HENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE FORMUL RO0 C33 H38 N2 O5 RESIDUE RO1 103 CONECT O6 1 S1 CONECT S1 4 O6 O5 C37 C29 CONECT O5 1 S1 CONECT C37 4 S1 H371 H372 H373 CONECT C29 4 S1 C33 C34 C26 CONECT C33 4 C29 H331 H332 H333 CONECT C34 4 C29 H341 H342 H343 CONECT C26 4 C29 N5 C24 H26 CONECT N5 3 C26 C32 HN5 CONECT C32 3 N5 O4 C36 CONECT O4 1 C32 CONECT C36 4 C32 O7 H361 H362 CONECT O7 2 C36 C1 CONECT C1 3 O7 C2 C5 CONECT C2 3 C1 C4 H2 CONECT C4 3 C2 C3 H4 CONECT C3 3 C4 N1 H3 CONECT N1 2 C3 C5 CONECT C5 3 C1 N1 H5 CONECT C24 3 C26 O3 N4 CONECT O3 1 C24 CONECT N4 3 C24 C15 HN4 CONECT C15 4 N4 C19 C12 H15 CONECT C19 4 C15 C25 H191 H192 CONECT C25 3 C19 C27 C28 CONECT C27 3 C25 C30 H27 CONECT C30 3 C27 C35 H30 CONECT C35 3 C30 C31 H35 CONECT C31 3 C35 C28 H31 CONECT C28 3 C25 C31 H28 CONECT C12 3 C15 O2 C8 CONECT O2 1 C12 CONECT C8 4 C12 N2 H81 H82 CONECT N2 3 C8 C6 C7 CONECT C6 4 N2 C10 C9 H6 CONECT C10 3 C6 O1 N3 CONECT O1 1 C10 CONECT N3 3 C10 C17 HN3 CONECT C17 4 N3 C23 C22 C21 CONECT C23 4 C17 H231 H232 H233 CONECT C22 4 C17 H221 H222 H223 CONECT C21 4 C17 H211 H212 H213 CONECT C9 4 C6 C13 H91 H92 CONECT C13 4 C9 C11 C16 H13 CONECT C11 4 C13 C14 C7 H11 CONECT C14 4 C11 C18 H141 H142 CONECT C7 4 N2 C11 H71 H72 CONECT C16 4 C13 C20 H161 H162 CONECT C20 4 C16 C18 H201 H202 CONECT C18 4 C14 C20 H181 H182 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H26 1 C26 CONECT HN5 1 N5 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H35 1 C35 CONECT H31 1 C31 CONECT H28 1 C28 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 END HET RO1 103 HETNAM RO1 (3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFON HETNAM 2 RO1 YL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4- HETNAM 3 RO1 PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE FORMUL RO1 C37 H53 N5 O7 S1 RESIDUE RO2 55 CONECT C1 3 C3 C5 H1 CONECT C3 3 C1 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C2 H4 CONECT C2 3 C4 C6 C7 CONECT C6 3 C2 C5 H6 CONECT C5 3 C1 C6 H5 CONECT C7 3 C2 N1 N2 CONECT N1 3 C7 C8 HN1 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 N2 C10 CONECT N2 2 C7 C9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H13 CONECT C14 3 C12 N3 N4 CONECT N3 2 C14 C15 CONECT C15 3 N3 C16 N7 CONECT C16 3 C15 N4 C17 CONECT N4 3 C14 C16 HN4 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N7 N5 CONECT N7 2 C15 C19 CONECT N5 3 C19 C21 C24 CONECT C21 4 N5 C22 H211 H212 CONECT C22 4 C21 N6 H221 H222 CONECT N6 3 C22 C23 C25 CONECT C23 4 N6 C24 H231 H232 CONECT C24 4 N5 C23 H241 H242 CONECT C25 4 N6 H253 H252 H251 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN4 1 N4 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H253 1 C25 CONECT H252 1 C25 CONECT H251 1 C25 END HET RO2 55 HETSYN RO2 META-OH(N) HOECHST HETNAM RO2 3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRI HETNAM 2 RO2 DIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL FORMUL RO2 C24 H23 N7 O1 RESIDUE RO3 30 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C9 4 C10 H91C H92C H93C CONECT C10 3 C5 C9 C8 CONECT C1 3 O1 N1 N5 CONECT O1 1 C1 CONECT N1 2 C1 C4 CONECT C4 3 N1 S16 N17 CONECT O3 1 S2 CONECT C15 3 C14 N17 H15 CONECT C14 3 C15 BR2 S16 CONECT C12 3 C11 C8 H12 CONECT O2 1 S2 CONECT BR2 1 C14 CONECT S16 2 C4 C14 CONECT N17 3 C4 C15 H17 CONECT N5 3 C1 S2 HA CONECT S2 4 O3 O2 N5 C11 CONECT C11 3 C6 C12 S2 CONECT C8 3 C10 C12 H8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H8 1 C8 CONECT HA 1 N5 CONECT H17 1 N17 CONECT H15 1 C15 CONECT H12 1 C12 END HET RO3 30 HETNAM RO3 N-{[(2Z)-5-BROMO-1,3-THIAZOL-2(3H)-YLIDENE]CARBAMOYL}-4 HETNAM 2 RO3 -METHYLBENZENESULFONAMIDE FORMUL RO3 C11 H10 Br1 N3 O3 S2 RESIDUE RO4 63 CONECT O1 1 C8 CONECT O3 1 C11 CONECT O4 1 C13 CONECT O29 1 C28 CONECT O30 2 C28 C31 CONECT O2 2 N6 HO2 CONECT N6 3 O2 C8 HN6 CONECT N7 3 C13 C14 HN7 CONECT N5 3 C11 C12 HN5 CONECT C8 3 O1 N6 C9 CONECT C11 3 O3 N5 C10 CONECT C13 3 O4 N7 C12 CONECT C28 3 O29 O30 C14 CONECT C10 4 C11 C9 C15 H10 CONECT C12 4 N5 C13 C19 H12 CONECT C14 4 N7 C28 C27 H14 CONECT C16 4 C15 C17 C18 H16 CONECT C20 4 C19 C21 C22 H20 CONECT C9 4 C8 C10 H91 H92 CONECT C31 4 O30 C32 H311 H312 CONECT C15 4 C10 C16 H151 H152 CONECT C19 4 C12 C20 H191 H192 CONECT C32 4 C31 H321 H322 H323 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT C27 4 C14 H271 H272 H273 CONECT HO2 1 O2 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET RO4 63 HETNAM RO4 [[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEU HETNAM 2 RO4 CINYL]-ALANINE ETHYL ESTER FORMUL RO4 C19 H35 N3 O6 RESIDUE RO5 33 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C10 3 C5 C8 H10 CONECT C1 3 O1 N1 N5 CONECT O1 1 C1 CONECT N1 3 C1 C4 H1 CONECT C4 3 N1 S16 N17 CONECT O3 1 S2 CONECT C15 3 C14 N17 H15 CONECT C14 3 C15 BR2 S16 CONECT C12 3 C11 C8 H12 CONECT O2 1 S2 CONECT BR2 1 C14 CONECT S16 2 C4 C14 CONECT N17 2 C4 C15 CONECT N5 3 C1 S2 HA CONECT S2 4 O3 O2 N5 C11 CONECT C11 3 C6 C12 S2 CONECT C8 3 C10 C12 C20 CONECT C20 4 C8 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H1 1 N1 CONECT HA 1 N5 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET RO5 33 HETNAM RO5 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenes HETNAM 2 RO5 ulfonamide FORMUL RO5 C12 H12 Br1 N3 O3 S2 RESIDUE RO6 46 CONECT C1 3 N11 N10 N2 CONECT N11 2 C1 C12 CONECT C12 3 N11 N15 C14 CONECT N15 3 C12 C16 HN15 CONECT C16 3 N15 O19 N17 CONECT O19 1 C16 CONECT N17 3 C16 C20 C18 CONECT C20 3 N17 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 CL26 CONECT CL26 1 C25 CONECT C18 4 N17 C14 H18 H18A CONECT C14 3 C12 C18 C13 CONECT N10 2 C1 C13 CONECT C13 3 C14 N10 H13 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 C8 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 O9 C7 H6 CONECT O9 2 C6 HO9 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C3 C7 H8 H8A CONECT HN15 1 N15 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H13 1 C13 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET RO6 46 HETNAM RO6 3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino] HETNAM 2 RO6 -3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one FORMUL RO6 C18 H20 Cl1 N5 O2 RESIDUE RO7 54 CONECT C25 4 C7 H25 H25A H25B CONECT C7 3 C25 O3 C4 CONECT O3 2 C7 C2 CONECT C2 3 O3 C16 N1 CONECT C16 3 C2 C26 C27 CONECT C26 3 C16 C29 H26 CONECT C29 3 C26 C31 H29 CONECT C31 3 C29 C30 H31 CONECT C30 3 C31 C27 H30 CONECT C27 3 C16 C30 H27 CONECT N1 2 C2 C4 CONECT C4 3 C7 N1 C20 CONECT C20 4 C4 C23 H20 H20A CONECT C23 4 C20 O22 H23 H23A CONECT O22 2 C23 C13 CONECT C13 3 O22 C19 C5 CONECT C19 3 C13 C17 H19 CONECT C17 3 C19 C8 H17 CONECT C5 3 C13 C15 C6 CONECT C15 3 C5 C12 H15 CONECT C12 3 C15 S9 H12 CONECT C6 3 C5 S9 C8 CONECT S9 2 C12 C6 CONECT C8 3 C17 C6 C11 CONECT C11 4 C8 C14 H11 H11A CONECT C14 4 C11 O24 C10 H14 CONECT O24 2 C14 C28 CONECT C28 4 O24 H28 H28A H28B CONECT C10 3 C14 O21 O18 CONECT O21 2 C10 HO21 CONECT O18 1 C10 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO21 1 O21 END HET RO7 54 HETNAM RO7 (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4- HETNAM 2 RO7 yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid FORMUL RO7 C24 H23 N1 O5 S1 RESIDUE RO8 27 CONECT CL 1 C17 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 N7 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 S1 C4 BR6 CONECT BR6 1 C5 CONECT N7 2 C2 C10 CONECT S8 4 N9 O12 O13 C14 CONECT N9 3 S8 C10 HN9 CONECT C10 3 N7 N9 O11 CONECT O11 1 C10 CONECT O12 1 S8 CONECT O13 1 S8 CONECT C14 3 S8 C15 C16 CONECT C15 3 C14 C17 H15 CONECT C16 3 C14 C18 H16 CONECT C17 3 CL C15 C19 CONECT C18 3 C16 C19 H18 CONECT C19 3 C17 C18 H19 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN9 1 N9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 END HET RO8 27 HETSYN RO8 RO5062408 HETNAM RO8 N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3 HETNAM 2 RO8 -chlorobenzenesulfonamide FORMUL RO8 C10 H7 Br1 Cl1 N3 O3 S2 RESIDUE RO9 43 CONECT C5 3 C6 N17 N4 CONECT C6 3 C5 C7 H1 CONECT C10 3 C11 C9 H2 CONECT C15 3 C14 C16 H3 CONECT C14 3 C15 C43 O24 CONECT C12 3 C11 C7 H4 CONECT N17 3 C5 C18 H5 CONECT C11 3 C10 C12 H6 CONECT C8 3 C7 C9 C3 CONECT C21 3 C23 C22 N20 CONECT C23 4 C21 H7 H8 H9 CONECT C22 3 C21 C18 H10 CONECT N20 3 C21 N19 H11 CONECT N19 2 N20 C18 CONECT C18 3 N17 C22 N19 CONECT N4 2 C5 C3 CONECT C7 3 C6 C12 C8 CONECT C9 3 C10 C8 H12 CONECT C3 3 C8 N4 C16 CONECT C16 3 C15 C3 C29 CONECT C29 3 C16 C32 H13 CONECT C32 3 C29 C43 H14 CONECT C43 3 C14 C32 H15 CONECT O24 2 C14 C25 CONECT C25 4 O24 H16 H17 H18 CONECT H1 1 C6 CONECT H2 1 C10 CONECT H3 1 C15 CONECT H4 1 C12 CONECT H5 1 N17 CONECT H6 1 C11 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C22 CONECT H11 1 N20 CONECT H12 1 C9 CONECT H13 1 C29 CONECT H14 1 C32 CONECT H15 1 C43 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C25 END HET RO9 43 HETNAM RO9 1-(3-methoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquin HETNAM 2 RO9 olin-3-amine FORMUL RO9 C20 H18 N4 O1 RESIDUE ROA 42 CONECT CAU 3 CAV CAS HAU CONECT CAV 3 CAU OAY CAW CONECT OAY 2 CAV HOAY CONECT CAW 3 CAV OAZ CAX CONECT OAZ 2 CAW HOAZ CONECT CAX 3 CAW CAT HAX CONECT CAT 3 CAX CAS HAT CONECT CAS 3 CAU CAT CAO CONECT CAO 4 CAS CAN HAO HAOA CONECT CAN 4 CAO CAP OAM HAN CONECT CAP 3 CAN OAR OAQ CONECT OAR 1 CAP CONECT OAQ 2 CAP H18 CONECT OAM 2 CAN CAK CONECT CAK 3 OAM OAL CAJ CONECT OAL 1 CAK CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAJ CAC HAI CONECT CAC 3 CAI CAD CAA CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD OAG CAF CONECT OAG 2 CAE HOAG CONECT CAF 3 CAE OAH CAB CONECT OAH 2 CAF HOAH CONECT CAB 3 CAF CAA HAB CONECT CAA 3 CAC CAB HAA CONECT HAU 1 CAU CONECT HOAY 1 OAY CONECT HOAZ 1 OAZ CONECT HAX 1 CAX CONECT HAT 1 CAT CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAD 1 CAD CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT H18 1 OAQ END HET ROA 42 HETSYN ROA Rosmarinic acid HETNAM ROA (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyp HETNAM 2 ROA henyl)prop-2-enoyl]oxy}propanoic acid FORMUL ROA C18 H16 O8 RESIDUE ROB 24 CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT O1' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O1' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P' CONECT P' 4 O5' O1X O2X O3X CONECT O1X 1 P' CONECT O2X 2 P' HOP2 CONECT O3X 2 P' HOP3 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2X CONECT HOP3 1 O3X END HET ROB 24 HETNAM ROB 1-DEOXY-RIBOFURANOSE-5'-PHOSPHATE FORMUL ROB C5 H11 O7 P1 RESIDUE ROC 99 CONECT C 3 O C2 N CONECT O 1 C CONECT N1 2 C2 C8A CONECT C2 3 C N1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT C9 4 O2 CA1 CM HC CONECT O2 2 C9 HO CONECT CA1 4 C9 N2 CB1 HA1 CONECT N2 3 C1 CA1 H1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N11 3 CM C21 C81 CONECT CM 4 C9 N11 HM1 HM2 CONECT C21 4 N11 CC C31 H2 CONECT CC 3 C21 O3 N3 CONECT O3 1 CC CONECT C31 4 C21 C3A H31 H32 CONECT C3A 4 C31 C41 C7A H3A CONECT C41 4 C3A C51 H41 H42 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 C51 C71 H61 H62 CONECT C71 4 C61 C7A H71 H72 CONECT C7A 4 C3A C71 C81 H7A CONECT C81 4 N11 C7A H81 H82 CONECT N3 3 CC CD HN1 CONECT CD 4 N3 C11 C22 C32 CONECT C11 4 CD H11 H12 H13 CONECT C22 4 CD H21 H22 H23 CONECT C32 4 CD H311 H321 H33 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT HC 1 C9 CONECT HO 1 O2 CONECT HA1 1 CA1 CONECT H1 1 N2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT H2 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H3A 1 C3A CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H71 1 C71 CONECT H72 1 C71 CONECT H7A 1 C7A CONECT H81 1 C81 CONECT H82 1 C81 CONECT HN1 1 N3 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H311 1 C32 CONECT H321 1 C32 CONECT H33 1 C32 END HET ROC 99 HETSYN ROC Fortovase; SAQUINAVIR,RO 31-8959 HETNAM ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamo HETNAM 2 ROC yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3- HETNAM 3 ROC hydroxy-1-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylam HETNAM 4 ROC ino)butanediamide FORMUL ROC C38 H50 N6 O5 RESIDUE ROD 34 CONECT OAA 2 CAP H1 CONECT CAP 3 OAA OAD CAS CONECT OAD 1 CAP CONECT CAS 3 CAP NAN CAT CONECT NAN 3 CAS CAU H12 CONECT CAU 3 NAN OAB NAO CONECT OAB 1 CAU CONECT NAO 3 CAU CAV H2 CONECT CAV 3 NAO OAC CAT CONECT OAC 1 CAV CONECT CAT 3 CAS CAV CAM CONECT CAM 4 CAT CAL H4 H5 CONECT CAL 4 CAM CAQ H6 H7 CONECT CAQ 3 CAL CAJ CAR CONECT CAJ 3 CAQ CAH H8 CONECT CAH 3 CAJ CAI H9 CONECT CAI 3 CAH CAK H10 CONECT CAK 3 CAI CAR H11 CONECT CAR 3 CAQ CAK CAW CONECT CAW 4 CAR FAF FAG FAE CONECT FAF 1 CAW CONECT FAG 1 CAW CONECT FAE 1 CAW CONECT H1 1 OAA CONECT H2 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAJ CONECT H9 1 CAH CONECT H10 1 CAI CONECT H11 1 CAK CONECT H12 1 NAN END HET ROD 34 HETNAM ROD 2,6-dioxo-5-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,3, HETNAM 2 ROD 6-tetrahydropyrimidine-4-carboxylic acid FORMUL ROD C14 H11 F3 N2 O4 RESIDUE ROE 41 CONECT OAB 2 CAQ H1 CONECT CAQ 3 OAB OAE CAT CONECT OAE 1 CAQ CONECT CAT 3 CAQ NAN CAU CONECT NAN 3 CAT CAV H2 CONECT CAV 3 NAN OAC NAO CONECT OAC 1 CAV CONECT NAO 3 CAV CAW H3 CONECT CAW 3 NAO OAD CAU CONECT OAD 1 CAW CONECT CAU 3 CAT CAW CAM CONECT CAM 4 CAU CAL H4 H5 CONECT CAL 4 CAM CAR H6 H7 CONECT CAR 3 CAL CAJ CAF CONECT CAJ 3 CAR CAX H8 CONECT CAX 3 CAJ CAI CAY CONECT CAI 3 CAX CAG H9 CONECT CAG 3 CAI CAS H10 CONECT CAS 3 CAG OAP CAK CONECT OAP 2 CAS CAA CONECT CAA 4 OAP H11 H12 H13 CONECT CAK 3 CAS CAY H14 CONECT CAY 3 CAX CAK CAH CONECT CAH 3 CAY CAF H15 CONECT CAF 3 CAR CAH H16 CONECT H1 1 OAB CONECT H2 1 NAN CONECT H3 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAJ CONECT H9 1 CAI CONECT H10 1 CAG CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAK CONECT H15 1 CAH CONECT H16 1 CAF END HET ROE 41 HETNAM ROE 5-[2-(6-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6 HETNAM 2 ROE -tetrahydropyrimidine-4-carboxylic acid FORMUL ROE C18 H16 N2 O5 RESIDUE ROF 40 CONECT O24 1 C8 CONECT C23 4 C22 C21 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C23 C22 C20 H21 CONECT C8 3 O24 C9 N7 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O15 C13 CONECT O15 2 C12 C16 CONECT C16 4 O15 F18 F17 H16 CONECT F18 1 C16 CONECT F17 1 C16 CONECT C13 3 C12 O19 C14 CONECT O19 2 C13 C20 CONECT C20 4 C21 O19 H201 H202 CONECT C14 3 C9 C13 H14 CONECT N7 3 C8 C6 HN7 CONECT C6 3 N7 C5 C1 CONECT C5 3 C6 CL26 C4 CONECT CL26 1 C5 CONECT C4 3 C5 N3 H4 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 H2 CONECT C1 3 C6 C2 CL25 CONECT CL25 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H14 1 C14 CONECT HN7 1 N7 CONECT H4 1 C4 CONECT H2 1 C2 END HET ROF 40 HETSYN ROF ROFLUMILAST HETNAM ROF 3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-( HETNAM 2 ROF DIFLUOROMETHOXY)BENZAMIDE FORMUL ROF C17 H14 Cl2 F2 N2 O3 RESIDUE ROI 26 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 2 C4A C6 CONECT C6 3 N5 C7 O9 CONECT C7 4 C6 C16 C15 N8 CONECT C16 4 C7 H161 H162 H163 CONECT C15 4 C7 H151 H152 H153 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT O9 2 C6 HO9 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN8 1 N8 CONECT HO9 1 O9 END HET ROI 26 HETNAM ROI 7,8-DIHYDRO-7,7-DIMETHYL-6-HYDROXYPTERIN FORMUL ROI C8 H11 N5 O2 RESIDUE ROK 30 CONECT O7 1 S2 CONECT S2 4 O7 O6 N5 C1 CONECT O6 1 S2 CONECT N5 3 S2 C10 H5 CONECT C10 3 N5 O13 N12 CONECT O13 1 C10 CONECT N12 3 C10 C15 H12 CONECT C15 4 N12 C16 H151 H152 CONECT C16 4 C15 S17 H161 H162 CONECT S17 2 C16 H17 CONECT C1 3 S2 C4 C3 CONECT C4 3 C1 C9 H4 CONECT C9 3 C4 C11 H9 CONECT C11 3 C9 N14 C8 CONECT N14 3 C11 H141 H142 CONECT C8 3 C11 C3 H8 CONECT C3 3 C1 C8 H3 CONECT H5 1 N5 CONECT H12 1 N12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 S17 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H8 1 C8 END HET ROK 30 HETNAM ROK 4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMID HETNAM 2 ROK E FORMUL ROK C9 H13 N3 O3 S2 RESIDUE ROL 41 CONECT C5 3 C6 C10 C3 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 O3 CONECT C8 3 C7 C9 O2 CONECT C9 3 C8 C10 H91 CONECT C10 3 C5 C9 H101 CONECT C3 4 C5 C2 C4 H31 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C4 H1 CONECT C4 4 C3 N1 H41 H42 CONECT O3 2 C7 C11 CONECT C11 4 O3 C15 C12 H111 CONECT C15 4 C11 C14 H151 H152 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C11 C13 H121 H122 CONECT O2 2 C8 C16 CONECT C16 4 O2 H161 H162 H163 CONECT H61 1 C6 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H31 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H111 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET ROL 41 HETSYN ROL (4R)-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]-2-PYRROLIDINO HETSYN 2 ROL NE HETNAM ROL ROLIPRAM FORMUL ROL C16 H21 N1 O3 RESIDUE ROM 105 CONECT C1' 4 C2' O5' O9 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' N4' H4' CONECT C5' 4 C4' O5' C6D C6B CONECT O5' 2 C1' C5' CONECT O2' 2 C2' H2'2 CONECT O3' 2 C3' H3'2 CONECT N4' 3 C4' C4D C4B CONECT C6D 4 C5' H6B1 H6B3 H6B2 CONECT O9 2 C1' C9 CONECT C6B 4 C5' H6A1 H6A3 H6A2 CONECT C4D 4 N4' H4B1 H4B3 H4B2 CONECT C4B 4 N4' H4A1 H4A3 H4A2 CONECT C'8 3 C'7 C'9 H'8 CONECT C'7 3 C'8 C'6 O'7 CONECT C'6 3 C'7 C'5 H'6 CONECT C'5 3 C'6 C15 O'4 CONECT C15 3 C'5 C'9 N'1 CONECT C'9 3 C'8 C15 C1A CONECT O'7 2 C'7 C7X CONECT C1A 3 C'9 O13 O11 CONECT O'4 2 C'5 C'3 CONECT C'3 3 O'4 C'2 C1B CONECT C'2 3 C'3 N'1 O'2 CONECT N'1 3 C15 C'2 H'1 CONECT C1B 3 C'3 H3A1 H3A2 CONECT O'2 1 C'2 CONECT O13 2 C1A C13 CONECT C7X 4 O'7 H7A1 H7A3 H7A2 CONECT O11 1 C1A CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C7 C1 CONECT C7 3 C2 C6 C8 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C13 CONECT C1 3 C2 C12 C9 CONECT C12 3 C1 C11 H12 CONECT C9 4 O9 C1 C8 C10 CONECT C8 4 C7 C9 O25 H8 CONECT C13 4 O13 C4 C14 H13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C14 4 C13 O15 H142 H141 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 O16 CONECT C17 4 C16 C18 H172 H171 CONECT C18 4 C17 C19 N18 H18 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 CL21 CONECT C22 3 C21 C23 O25 CONECT C23 3 C22 C24 O23 CONECT C24 3 C23 C19 H24 CONECT C19 3 C18 C20 C24 CONECT O25 2 C8 C22 CONECT N18 4 C18 H183 H182 H184 CONECT O23 2 C23 H232 CONECT CL21 1 C21 CONECT O16 1 C16 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H2'2 1 O2' CONECT H3'2 1 O3' CONECT H6B1 1 C6D CONECT H6B3 1 C6D CONECT H6B2 1 C6D CONECT H6A1 1 C6B CONECT H6A3 1 C6B CONECT H6A2 1 C6B CONECT H4B1 1 C4D CONECT H4B3 1 C4D CONECT H4B2 1 C4D CONECT H4A1 1 C4B CONECT H4A3 1 C4B CONECT H4A2 1 C4B CONECT H'8 1 C'8 CONECT H'6 1 C'6 CONECT H'1 1 N'1 CONECT H3A1 1 C1B CONECT H3A2 1 C1B CONECT H7A1 1 C7X CONECT H7A3 1 C7X CONECT H7A2 1 C7X CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H183 1 N18 CONECT H182 1 N18 CONECT H184 1 N18 CONECT H232 1 O23 END HET ROM 105 HETNAM ROM C-1027 AROMATIZED CHROMOPHORE FORMUL ROM C43 H45 Cl1 N3 O13 1+ RESIDUE RON 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT C 3 CA O OXT CONECT CD 4 CG HD1 HD2 HD3 CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET RON 19 HETNAM RON NORVALINE FORMUL RON C5 H11 N1 O2 RESIDUE ROP 12 CONECT CA 4 CB HCA1 HCA2 HCA3 CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HND1 HND2 CONECT HCA1 1 CA CONECT HCA2 1 CA CONECT HCA3 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HND1 1 ND2 CONECT HND2 1 ND2 END HET ROP 12 HETNAM ROP PROPIONAMIDE FORMUL ROP C3 H7 N1 O1 RESIDUE ROR 20 CONECT C1 4 O1 C2 H1 H2 CONECT O1 2 C1 H3 CONECT C2 4 C1 O2 C3 H4 CONECT O2 2 C2 H5 CONECT C3 4 C2 O3 C4 H6 CONECT O3 2 C3 H7 CONECT C4 4 C3 O4 C5 H8 CONECT O4 2 C4 H9 CONECT C5 3 C4 O5 H10 CONECT O5 1 C5 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 O1 CONECT H4 1 C2 CONECT H5 1 O2 CONECT H6 1 C3 CONECT H7 1 O3 CONECT H8 1 C4 CONECT H9 1 O4 CONECT H10 1 C5 END HET ROR 20 HETNAM ROR L-ribose FORMUL ROR C5 H10 O5 RESIDUE ROS 49 CONECT C1 3 C2 C13 N1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O2 C11 CONECT O2 2 C3 C4 CONECT C4 3 O2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N2 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 3 C9 C11 C14 CONECT C11 3 C3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C1 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N1 3 C1 C20 C21 CONECT C20 4 N1 H201 H202 H203 CONECT C21 4 N1 H211 H212 H213 CONECT N2 3 C6 C22 C23 CONECT C22 4 N2 H221 H222 H223 CONECT C23 4 N2 H231 H232 H233 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET ROS 49 HETSYN ROS (6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-A HETSYN 2 ROS MMONIUM HETNAM ROS N,N'-TETRAMETHYL-ROSAMINE FORMUL ROS C23 H23 N2 O1 1+ RESIDUE ROU 37 CONECT OAA 2 CAR H1 CONECT CAR 3 OAA OAD CAV CONECT OAD 1 CAR CONECT CAV 3 CAR NAP CAW CONECT NAP 3 CAV CAX H2 CONECT CAX 3 NAP OAB NAQ CONECT OAB 1 CAX CONECT NAQ 3 CAX CAY H3 CONECT CAY 3 NAQ OAC CAW CONECT OAC 1 CAY CONECT CAW 3 CAV CAY CAO CONECT CAO 4 CAW CAN H4 H5 CONECT CAN 4 CAO CAS H6 H7 CONECT CAS 3 CAN CAK CAL CONECT CAK 3 CAS CAT H8 CONECT CAT 3 CAK CAZ CAM CONECT CAZ 4 CAT FAF FAG FAE CONECT FAF 1 CAZ CONECT FAG 1 CAZ CONECT FAE 1 CAZ CONECT CAM 3 CAT CAU H9 CONECT CAU 3 CAM CBA CAL CONECT CBA 4 CAU FAI FAJ FAH CONECT FAI 1 CBA CONECT FAJ 1 CBA CONECT FAH 1 CBA CONECT CAL 3 CAS CAU H10 CONECT H1 1 OAA CONECT H2 1 NAP CONECT H3 1 NAQ CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAK CONECT H9 1 CAM CONECT H10 1 CAL END HET ROU 37 HETNAM ROU 5-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2,6-dioxo-1 HETNAM 2 ROU ,2,3,6-tetrahydropyrimidine-4-carboxylic acid FORMUL ROU C15 H10 F6 N2 O4 RESIDUE ROX 134 CONECT C10 4 C11 C9 C34 H10 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C11 C13 C35 O12 CONECT C13 4 C12 O2 C36 H13 CONECT O2 2 C13 C1 CONECT C2 4 C3 C1 C30 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C31 H4 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 C7 C32 O10 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C33 H8 CONECT C9 3 C10 C8 N2 CONECT N2 2 C9 O13 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT O3 2 C3 C14 CONECT O7 2 C5 C22 CONECT C34 4 C10 H341 H342 H343 CONECT C33 4 C8 H331 H332 H333 CONECT C35 4 C12 H351 H352 H353 CONECT O11 2 C11 HO11 CONECT O12 2 C12 HO12 CONECT C36 4 C13 C37 H361 H362 CONECT C30 4 C2 H301 H302 H303 CONECT C32 4 C6 H321 H322 H323 CONECT O10 2 C6 HO10 CONECT C22 4 O7 C23 O9 H22 CONECT C23 4 C22 C24 O8 H23 CONECT C24 4 C23 C25 N1 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C22 C26 CONECT N1 3 C24 C28 C29 CONECT C27 4 C26 H271 H272 H273 CONECT O8 2 C23 HO8 CONECT C28 4 N1 H281 H282 H283 CONECT C14 4 O3 C15 O4 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O5 C19 CONECT C17 4 C16 C18 O6 H17 CONECT C18 4 C17 O4 C21 H18 CONECT O4 2 C14 C18 CONECT O5 2 C16 C20 CONECT O6 2 C17 HO6 CONECT C20 4 O5 H201 H202 H203 CONECT C29 4 N1 H291 H292 H293 CONECT C21 4 C18 H211 H212 H213 CONECT C37 4 C36 H371 H372 H373 CONECT C31 4 C4 H311 H312 H313 CONECT C19 4 C16 H191 H192 H193 CONECT C38 4 O13 O14 H381 H382 CONECT C39 4 C40 O14 H391 H392 CONECT C40 4 C39 O15 H401 H402 CONECT C41 4 O15 H411 H412 H413 CONECT O13 2 N2 C38 CONECT O14 2 C38 C39 CONECT O15 2 C40 C41 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HO10 1 O10 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO8 1 O8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO6 1 O6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET ROX 134 HETNAM ROX ROXITHROMYCIN FORMUL ROX C41 H76 N2 O15 RESIDUE RP1 34 CONECT P 4 S1P O2P O5' O3' CONECT S1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET RP1 34 HETSYN RP1 RP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE HETNAM RP1 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D HETNAM 2 RP1 ][1,3,2]DIOXAPHOSPHININE-2,7-DIOL FORMUL RP1 C10 H12 N5 O5 P1 S1 RESIDUE RP2 34 CONECT P 4 S1P O2P O3' O5' CONECT BR 1 C8 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 BR N7 N9 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT S1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 P C3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET RP2 34 HETSYN RP2 8-Bromoadenosine-3',5'-cyclic monophosphorothioate HETNAM RP2 (2R,4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tet HETNAM 2 RP2 rahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol HETNAM 3 RP2 2-sulfide FORMUL RP2 C10 H11 Br1 N5 O5 P1 S1 RESIDUE RP4 43 CONECT O3 1 C2 CONECT C2 3 O3 O1 C4 CONECT O1 2 C2 H1 CONECT C4 4 C2 O5 C12 C6 CONECT O5 2 C4 H5 CONECT C12 4 C4 C10 H121 H122 CONECT C10 4 C12 O11 C8 H10 CONECT O11 2 C10 H11 CONECT C8 4 C10 O9 C7 H8 CONECT O9 2 C8 H9 CONECT C7 3 C8 C6 C13 CONECT C6 3 C4 C7 H6 CONECT C13 3 C7 C25 C14 CONECT C25 3 C13 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C15 H23 CONECT C15 3 C23 C14 S16 CONECT C14 3 C13 C15 H14 CONECT S16 2 C15 C17 CONECT C17 3 S16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H1 1 O1 CONECT H5 1 O5 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H8 1 C8 CONECT H9 1 O9 CONECT H6 1 C6 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 END HET RP4 43 HETNAM RP4 (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYC HETNAM 2 RP4 LOHEX-2-ENE-1-CARBOXYLIC ACID FORMUL RP4 C19 H18 O5 S1 RESIDUE RP5 25 CONECT C1' 4 O1' C2' O1 H1' CONECT O1' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 O1' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P' CONECT P' 4 O5' O1X O2X O3X CONECT O1X 1 P' CONECT O2X 2 P' HO' CONECT O3X 2 P' HOA CONECT O1 2 C1' H1 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO' 1 O2X CONECT HOA 1 O3X CONECT H1 1 O1 END HET RP5 25 HETSYN RP5 [(2R,3S,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]MET HETSYN 2 RP5 HYL DIHYDROGEN PHOSPHATE HETNAM RP5 5-O-phosphono-beta-D-ribofuranose FORMUL RP5 C5 H11 O8 P1 RESIDUE RP6 44 CONECT CAA 3 CAJ HAA HAAA CONECT CAB 4 CAO HAB HABA HABB CONECT OAC 1 CAO CONECT OAD 1 CAP CONECT OAE 2 CAK HOAE CONECT OAF 2 CAP H7 CONECT OAG 2 CAS HOAG CONECT OAH 2 CAT HOAH CONECT OAI 2 CAU H10 CONECT CAJ 3 CAA CAL HAJ CONECT CAK 4 OAE CAS HAK HAKA CONECT CAL 4 CAJ CAQ HAL H15 CONECT NAM 3 CAO CAV HNAM CONECT OAN 2 CAR CAW CONECT CAO 3 CAB OAC NAM CONECT CAP 3 OAD OAF CAR CONECT CAQ 3 CAL CAR CAT CONECT CAR 3 OAN CAP CAQ CONECT CAS 4 OAG CAK CAU HAS CONECT CAT 4 OAH CAQ CAV HAT CONECT CAU 4 OAI CAS CAW H19 CONECT CAV 4 NAM CAT CAW HAV CONECT CAW 4 OAN CAU CAV HAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAE 1 OAE CONECT H7 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT H10 1 OAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT H15 1 CAL CONECT HNAM 1 NAM CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT H19 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW END HET RP6 44 HETNAM RP6 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-y HETNAM 2 RP6 l-D-glycero-D-galacto-non-2-enonic acid FORMUL RP6 C14 H21 N1 O8 RESIDUE RP8 24 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C12 CONECT C6 3 C1 C5 C11 CONECT N7 2 C1 C8 CONECT C8 3 N7 C9 N10 CONECT C9 3 C8 C11 H9 CONECT N10 3 C8 H101 H102 CONECT C11 3 C6 C9 H11 CONECT C12 4 C5 N13 H121 H122 CONECT N13 3 C12 H13 H1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 N13 CONECT H1 1 N13 END HET RP8 24 HETNAM RP8 5-(aminomethyl)quinolin-2-amine FORMUL RP8 C10 H11 N3 RESIDUE RPA 119 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' C1 CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT C1 4 O1' CM1 CM2 C2 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 CM3 C6 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CM4 C10 CONECT CM4 4 C9 HM41 HM42 HM43 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 CM5 C14 CONECT CM5 4 C13 HM51 HM52 HM53 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 CM6 C19 CONECT CM6 4 C18 O11 HM62 HM63 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 CM7 C23 CONECT CM7 4 C22 HM71 HM72 HM73 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 CM8 C27 CONECT CM8 4 C26 HM81 HM82 HM83 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CM9 CM0 CONECT CM9 4 C30 HM91 HM92 HM93 CONECT CM0 4 C30 HM01 HM02 HM03 CONECT O11 2 CM6 HM61 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 CONECT HM01 1 CM0 CONECT HM02 1 CM0 CONECT HM03 1 CM0 CONECT HM61 1 O11 END HET RPA 119 HETNAM RPA RHODOPINAL GLUCOSIDE FORMUL RPA C46 H66 O7 RESIDUE RPB 42 CONECT O1 1 C7 CONECT C7 3 O1 N1 C4 CONECT N1 3 C7 C8 H1 CONECT C8 4 N1 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 3 C9 C5 C11 CONECT C5 3 C10 C4 C6 CONECT C4 3 C7 C5 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 F1 C1 CONECT F1 1 C2 CONECT C1 3 C2 C6 HA CONECT C6 3 C5 C1 N2 CONECT N2 3 C6 C11 H2 CONECT C11 3 C10 N2 C12 CONECT C12 3 C11 C14 C13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C13 3 C12 C17 H13 CONECT C17 3 C13 C16 H17 CONECT C16 3 C15 C17 C18 CONECT C18 4 C16 N3 H181 H182 CONECT N3 3 C18 C19 HB CONECT C19 4 N3 H191 H192 H193 CONECT H1 1 N1 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H3 1 C3 CONECT HA 1 C1 CONECT H2 1 N2 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HB 1 N3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET RPB 42 HETNAM RPB Rucaparib FORMUL RPB C19 H18 F1 N3 O1 RESIDUE RPC 40 CONECT P 4 OP1 O5' OP2 OP3 CONECT OP1 2 P H1 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H2 H3 CONECT C4' 4 C5' C3' O4' H4 CONECT C3' 4 C4' O3' C2' H5 CONECT O3' 2 C3' P2 CONECT C2' 4 C3' O2' C1' H6 CONECT O2' 2 C2' H7 CONECT C1' 4 C2' O4' N1 H8 CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H9 CONECT C5 3 C6 C4 H10 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H11 H12 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT OP2 1 P CONECT P2 4 O3' OP4 OP5 OP6 CONECT OP4 2 P2 H14 CONECT OP5 1 P2 CONECT OP6 2 P2 H15 CONECT H1 1 OP1 CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C3' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C1' CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 N4 CONECT H12 1 N4 CONECT H14 1 OP4 CONECT H15 1 OP6 CONECT OP3 2 P H17 CONECT H17 1 OP3 END HET RPC 40 HETNAM RPC cytidine 3',5'-bis(dihydrogen phosphate) FORMUL RPC C9 H15 N3 O11 P2 RESIDUE RPD 52 CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT P 4 O1P O2P O3P O5' CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3 CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2 CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 C4 CONECT N1 3 C1' C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C5A CONECT C4 3 C1' N3 O4 CONECT O4 1 C4 CONECT C5A 4 N3 C6A H51 H52 CONECT C6A 4 C5A C7A H61 H62 CONECT C7A 4 C6A C8A H71 H72 CONECT C8A 4 C7A C9A NAA H81 CONECT C9A 3 C8A OJA OKA CONECT OJA 2 C9A H91 CONECT OKA 1 C9A CONECT NAA 3 C8A OAA CBA CONECT OAA 2 NAA H10 CONECT CBA 4 NAA OBA H111 H112 CONECT OBA 2 CBA H11 CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4 1 C4' CONECT H3 1 C3' CONECT HO3' 1 O3' CONECT H2 1 C2' CONECT HO2' 1 O2' CONECT HN1 1 N1 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H61 1 C6A CONECT H62 1 C6A CONECT H71 1 C7A CONECT H72 1 C7A CONECT H81 1 C8A CONECT H91 1 OJA CONECT H10 1 OAA CONECT H111 1 CBA CONECT H112 1 CBA CONECT H11 1 OBA END HET RPD 52 HETSYN RPD [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO HETSYN 2 RPD -BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMET HETSYN 3 RPD HYL] PHOSPHATE HETNAM RPD (C8-R)-HYDANTOCIDIN 5'-PHOSPHATE FORMUL RPD C13 H22 N3 O13 P1 RESIDUE RPF 76 CONECT C1 4 O1 H1C1 H1C2 H1C3 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 H4C1 H4C2 CONECT O2 2 C4 C33 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 C10 C14 O6 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N1 CONECT C12 3 C11 C13 C36 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C20 4 C21 N3 C24 H20 CONECT C21 4 C20 N2 H211 H212 CONECT N2 3 C21 C22 H2 CONECT C22 4 N2 C23 H221 H222 CONECT C23 3 C22 N3 O5 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 O6 H241 H242 CONECT O6 2 C9 C24 CONECT C25 3 C26 C30 H25 CONECT C26 3 N3 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O7 CONECT C30 3 C25 C29 H30 CONECT O7 2 C29 C31 CONECT C31 4 O7 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 O2 C32 H331 H332 CONECT C34 4 C35 C36 H341 H342 CONECT C35 4 C34 N1 H351 H352 CONECT N1 3 C11 C35 H1 CONECT C36 4 C12 C34 H361 H362 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H2 1 N2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H1 1 N1 CONECT H361 1 C36 CONECT H362 1 C36 END HET RPF 76 HETNAM RPF 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,, HETNAM 2 RPF 3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE FORMUL RPF C31 H37 N3 O5 RESIDUE RPH 27 CONECT O2 1 C7 CONECT OH2 2 C13 HO2 CONECT N5 3 C8 C15 HN5 CONECT C7 3 O2 C8 H7 CONECT C8 4 N5 C7 C9 H8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 OH2 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N5 C10 C14 H15 CONECT HO2 1 OH2 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 END HET RPH 27 HETNAM RPH 6-HYDROXO-OCTAHYDRO-INDOLE-2-CARBALDEHYDE FORMUL RPH C9 H15 N1 O2 RESIDUE RPL 52 CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT P 4 O1P O2P O3P O5' CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3 CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2 CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 C4 CONECT N1 3 C1' C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C5A CONECT C4 3 C1' N3 O4 CONECT O4 1 C4 CONECT C5A 4 N3 C6A H51 H52 CONECT C6A 4 C5A C7A H61 H62 CONECT C7A 4 C6A C8A H71 H72 CONECT C8A 4 C7A C9A NAA H81 CONECT C9A 3 C8A OJA OKA CONECT OJA 2 C9A H91 CONECT OKA 1 C9A CONECT NAA 3 C8A OAA CBA CONECT OAA 2 NAA H10 CONECT CBA 4 NAA OBA H111 H112 CONECT OBA 2 CBA H11 CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4 1 C4' CONECT H3 1 C3' CONECT HO3' 1 O3' CONECT H2 1 C2' CONECT HO2' 1 O2' CONECT HN1 1 N1 CONECT H51 1 C5A CONECT H52 1 C5A CONECT H61 1 C6A CONECT H62 1 C6A CONECT H71 1 C7A CONECT H72 1 C7A CONECT H81 1 C8A CONECT H91 1 OJA CONECT H10 1 OAA CONECT H111 1 CBA CONECT H112 1 CBA CONECT H11 1 OBA END HET RPL 52 HETSYN RPL [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO HETSYN 2 RPL -BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMET HETSYN 3 RPL HYL] PHOSPHATE HETNAM RPL (C8-S)-HYDANTOCIDIN 5'-PHOSPHATE FORMUL RPL C13 H22 N3 O13 P1 RESIDUE RPN 23 CONECT C1 4 C2 N5 HC11 HC12 CONECT C2 4 C1 O3 C4 HC2 CONECT O3 2 C2 H03 CONECT C4 3 C2 C8 C12 CONECT N5 2 C1 N6 CONECT N6 2 N5 N7 CONECT N7 1 N6 CONECT C8 3 C4 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 N13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C11 H12 CONECT N13 3 C10 O14 O15 CONECT O14 1 N13 CONECT O15 1 N13 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC2 1 C2 CONECT H03 1 O3 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 END HET RPN 23 HETNAM RPN (R)-1-PARA-NITRO-PHENYL-2-AZIDO-ETHANOL FORMUL RPN C8 H8 N4 O3 RESIDUE RPO 100 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CBT CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CAU CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAL 3 CAM CAN HAL CONECT CAM 3 CAL CAO HAM CONECT CAN 3 CAL CAP HAN CONECT CAO 3 CAM CAU CBC CONECT CAP 3 CAN CBC HAP CONECT CAU 4 O4 CAO HAU HAUA CONECT CBC 3 CAO CAP HBC CONECT CBD 4 CAT CBI NAB HBD CONECT CAT 4 CBD CBE HAT HATA CONECT CBE 4 CAT CBT NAC HBE CONECT CBT 4 O1 CBE CBW HBT CONECT CBW 4 CBT CBI O1' HBW CONECT CBI 4 CBD CBW OAH HBI CONECT NAB 3 CBD HNAC HNAD CONECT NAC 3 CBE HNAE HNAF CONECT O1' 2 CBW C1' CONECT OAH 2 CBI HOAH CONECT C4' 4 O4' C3' C5' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O1' O4' C2' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' CBQ CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT CBM 4 OAV CBJ CAQ HBM CONECT OAV 2 CBM CBQ CONECT CBQ 4 O3' OAV CBF HBQ CONECT CBF 4 CBQ NAD CBH HBF CONECT NAD 3 CBF HNAG HNAH CONECT CBH 4 CBF OAG CBJ HBH CONECT OAG 2 CBH HOAG CONECT CBJ 4 CBM CBH OAI HBJ CONECT OAI 2 CBJ HOAI CONECT CAQ 4 CBM NAA HAQ HAQA CONECT NAA 3 CAQ HNAA HNAB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HBE 1 CBE CONECT HBT 1 CBT CONECT HBW 1 CBW CONECT HBI 1 CBI CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HNAE 1 NAC CONECT HNAF 1 NAC CONECT HOAH 1 OAH CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' CONECT HBM 1 CBM CONECT HBQ 1 CBQ CONECT HBF 1 CBF CONECT HNAG 1 NAD CONECT HNAH 1 NAD CONECT HBH 1 CBH CONECT HOAG 1 OAG CONECT HBJ 1 CBJ CONECT HOAI 1 OAI CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET RPO 100 HETNAM RPO (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-d HETNAM 2 RPO ideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3 HETNAM 3 RPO -hydroxycyclohexyl 2-amino-4-O-benzyl-2-deoxy-alpha-D-g HETNAM 4 RPO lucopyranoside FORMUL RPO C30 H51 N5 O14 RESIDUE RPP 34 CONECT I 1 C7 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT C7 4 I C5 N8 H7 CONECT N8 3 C7 N9 HN8 CONECT N9 3 C4 N8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O2' 2 C2' HO'2 CONECT O3' 2 C3' HO'3 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO'5 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO'2 1 O2' CONECT HO'3 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO'5 1 O5' END HET RPP 34 HETNAM RPP 2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]PY HETNAM 2 RPP RIMIDIN-4-YLAMINE FORMUL RPP C10 H14 I1 N5 O4 RESIDUE RPR 64 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 C21 CONECT C7 3 C8 C12 H71 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C2 C10 C12 CONECT C12 3 C7 C11 H121 CONECT C13 3 C8 N14 O33 CONECT N14 3 C13 C15 H141 CONECT C15 4 N14 C16 C17 H151 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 C18 C20 H171 CONECT C18 3 C17 O19 O32 CONECT O19 2 C18 C34 CONECT C20 4 C17 C28 H201 H202 CONECT C21 4 C6 N22 H211 H212 CONECT N22 3 C21 H221 H222 CONECT C23 3 C24 C28 H231 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C20 C23 C27 CONECT C29 3 C24 N30 N31 CONECT N30 3 C29 H301 H302 CONECT N31 2 C29 H311 CONECT O32 1 C18 CONECT O33 1 C13 CONECT C34 4 O19 H341 H342 H343 CONECT H11 1 C1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H141 1 N14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H311 1 N31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET RPR 64 HETSYN RPR RPR128515 HETNAM RPR 3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CAR HETNAM 2 RPR BAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER FORMUL RPR C27 H30 N4 O3 RESIDUE RPS 48 CONECT O47 1 C45 CONECT C45 3 O47 C26 N46 CONECT C26 3 C45 C29 C25 CONECT N46 3 C45 C27 H46 CONECT C27 3 N46 O28 C29 CONECT O28 1 C27 CONECT C29 3 C26 C27 C30 CONECT C30 3 C29 C32 H30 CONECT C32 3 C30 C34 RU1 CONECT C34 3 C32 C25 C35 CONECT C25 3 C26 C34 H25 CONECT C35 3 C34 N49 C37 CONECT N49 3 C35 C40 RU1 CONECT C40 3 N49 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 3 C39 C37 H38 CONECT C37 3 C35 C38 H37 CONECT S2 3 RU1 C7 C3 CONECT C7 4 S2 C8 H71 H72 CONECT C8 4 C7 S9 H81 H82 CONECT S9 3 RU1 C8 C10 CONECT C10 4 S9 C6 H101 H102 CONECT C6 4 C10 S5 H61 H62 CONECT O3 1 C15 CONECT S5 3 RU1 C6 C4 CONECT C15 2 RU1 O3 CONECT C4 4 S5 C3 H41 H42 CONECT C3 4 S2 C4 H31 H32 CONECT H46 1 N46 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H38 1 C38 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 END HET RPS 48 HETNAM RPS PHTALIMIDE-RUTHENIUM COMPLEX FORMUL RPS C20 H19 N2 O3 Ru1 S3 1+ RESIDUE RPT 127 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 C43 CONECT C4 3 C3 C10 O12 CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 O2 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 C13 O3 O5 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C7 H141 H142 H143 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 C31 H20 CONECT C21 4 C20 C22 O10 H21 CONECT C22 4 C21 C23 C32 H22 CONECT C23 4 C22 C24 O9 H23 CONECT C24 4 C23 C25 C33 H24 CONECT C25 4 C24 C26 O7 H25 CONECT C26 4 C25 C27 C34 H26 CONECT C27 4 C26 C28 O6 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 O5 H29 CONECT C30 4 C16 H301 H302 H303 CONECT C31 4 C20 H311 H312 H313 CONECT C32 4 C22 H321 H322 H323 CONECT C33 4 C24 H331 H332 H333 CONECT C34 4 C26 H341 H342 H343 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 O6 H371 H372 H373 CONECT C38 4 C44 C45 N4 H38 CONECT C39 4 C40 N4 H391 H392 CONECT C40 4 C39 N3 H401 H402 CONECT C41 4 C42 N3 H411 H412 CONECT C42 4 C41 N4 H421 H422 CONECT C43 3 C3 N2 H43 CONECT C44 4 C38 C46 H441 H442 CONECT C45 4 C38 C47 H451 H452 CONECT C46 4 C44 C47 H461 H462 CONECT C47 4 C45 C46 H471 H472 CONECT N1 3 C2 C15 HN1 CONECT N2 2 C43 N3 CONECT N3 3 C40 C41 N2 CONECT N4 3 C38 C39 C42 CONECT O1 2 C1 HO1 CONECT O2 2 C8 HO2 CONECT O3 2 C6 C12 CONECT O4 1 C11 CONECT O5 2 C12 C29 CONECT O6 2 C27 C37 CONECT O7 2 C25 C35 CONECT O8 1 C35 CONECT O9 2 C23 HO9 CONECT O10 2 C21 H10 CONECT O11 1 C15 CONECT O12 2 C4 H12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO9 1 O9 CONECT H10 1 O10 CONECT H12 1 O12 END HET RPT 127 HETSYN RPT (2R,16S,17R,18R,19R,20S,21S,22S,23S)-8-{[(4-CYCLOPENTYL HETSYN 2 RPT PIPERAZIN-1-YL)IMINO]METHYL}-5,6,9,17,19-PENTAHYDROXY-2 HETSYN 3 RPT 3-METHOXY-2,4,12,16,18,20,22-HEPTAMETHYL-1,11-DIOXO-1,2 HETSYN 4 RPT -DIHYDRO-2,7-(EPOXYPENTADECA[1,11,13]TRIENOIMINO)NAPHTH HETSYN 5 RPT O[2,1-B]FURAN-21-YL ACETATE; 3-(((4-CYCLOPENTYL-1-PIPER HETSYN 6 RPT AZINYL)IMINO)METHYL)RIFAMYCIN HETNAM RPT RIFAPENTINE FORMUL RPT C47 H64 N4 O12 RESIDUE RPX 143 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 C34 CONECT O2 1 C1 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31A H32 CONECT C4 4 C3 C5 H41A H42A CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C2 C6 C8 CONECT C8 3 N7 O3 C9 CONECT O3 1 C8 CONECT C9 3 C8 O4 C10 CONECT O4 1 C9 CONECT C10 4 C9 O5 O6 C11 CONECT O5 2 C10 C14 CONECT O6 2 C10 HO6 CONECT C11 4 C10 C12 C43 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 O5 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 O7 C17 H16 CONECT O7 2 C16 C50 CONECT C17 3 C16 C18 C44 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 C24 C45 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C46 H25 CONECT C26 3 C25 O8 C27 CONECT O8 1 C26 CONECT C27 4 C26 O9 C28 H27 CONECT O9 2 C27 C51 CONECT C28 4 C27 O10 C29 H28 CONECT O10 2 C28 HO1 CONECT C29 4 C28 C30 C47 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 C48 H31 CONECT C32 3 C31 O11 C33 CONECT O11 1 C32 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 O1 C33 C35 H34 CONECT C35 4 C34 C36 C49 H35 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 O12 C40 CONECT O12 2 C39 C52 CONECT C40 3 C39 O13 C41 CONECT O13 2 C40 HO3 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT C43 4 C11 H431 H432 H433 CONECT C44 4 C17 H441 H442 H443 CONECT C45 4 C23 H451 H452 H453 CONECT C46 4 C25 H461 H462 H463 CONECT C47 4 C29 H471 H472 H473 CONECT C48 4 C31 H481 H482 H483 CONECT C49 4 C35 H491 H492 H493 CONECT C50 4 O7 C53 H501 H502 CONECT C51 4 O9 H511 H512 H513 CONECT C52 4 O12 H521 H522 H523 CONECT C53 4 C50 H531 H532 H533 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41A 1 C4 CONECT H42A 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO1 1 O10 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT HO3 1 O13 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 END HET RPX 143 HETSYN RPX RAPX HETNAM RPX C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSANT DRUG FORMUL RPX C52 H77 N1 O13 RESIDUE RQ3 48 CONECT C1 3 O2 O3 C4 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C4 4 C1 C5 C6 O7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C12 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C13 C14 CONECT C12 3 C8 C13 H121 CONECT C13 3 C11 C12 H131 CONECT C14 4 C11 C15 H141 H142 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 H171 CONECT C18 3 N17 C19 C22 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 C23 H211 CONECT C22 3 C18 C23 H221 CONECT C23 3 C21 C22 C25 CONECT C24 4 C20 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT HO2 1 O2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 N17 CONECT H191 1 C19 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET RQ3 48 HETNAM RQ3 2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2 HETNAM 2 RQ3 -METHYLPROPIONIC ACID FORMUL RQ3 C20 H23 N1 O4 RESIDUE RQQ 37 CONECT O1 1 C6 CONECT C6 3 O1 C4 N CONECT C4 3 C6 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C H5 CONECT C 3 C5 N2 C1 CONECT N2 2 C C16 CONECT C16 3 N2 C15 H16 CONECT C15 3 C16 N1 H15 CONECT N1 2 C15 C1 CONECT C1 3 C2 C N1 CONECT N 3 C6 C7 H CONECT C7 4 N C8 H71C H72C CONECT C8 3 C7 C14 C9 CONECT C14 3 C8 C13 H14 CONECT C13 3 C14 C11 H13 CONECT C11 3 C13 O C10 CONECT O 2 C11 C12 CONECT C12 4 O H121 H122 H123 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H 1 N CONECT H3 1 C3 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET RQQ 37 HETNAM RQQ N-[(4-methoxyphenyl)methyl]quinoxaline-6-carboxamide FORMUL RQQ C17 H15 N3 O2 RESIDUE RQX 40 CONECT O2 1 C7 CONECT C7 3 O2 C2 C6 CONECT C2 3 C7 C1 C3 CONECT C1 4 C2 H1 H2 H3 CONECT C6 3 C7 N C5 CONECT N 3 C6 H4 H5 CONECT C5 3 C6 O3 C4 CONECT O3 2 C5 C8 CONECT C8 4 O3 H6 H7 H8 CONECT C4 3 C5 O1 C3 CONECT O1 1 C4 CONECT C3 3 C2 C4 C9 CONECT C9 4 C3 C10 H9 H10 CONECT C10 3 C9 C11 H11 CONECT C11 3 C10 C12 C13 CONECT C12 4 C11 H12 H13 H14 CONECT C13 4 C11 C14 H15 H16 CONECT C14 4 C13 C15 H17 H18 CONECT C15 4 C14 H19 H20 H21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N CONECT H5 1 N CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C15 END HET RQX 40 HETNAM RQX 2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-y HETNAM 2 RQX l]cyclohexa-2,5-diene-1,4-dione FORMUL RQX C15 H21 N1 O3 RESIDUE RR1 56 CONECT O89 2 S85 H89 CONECT O90 1 S85 CONECT O92 1 S85 CONECT S85 4 O89 O90 O92 C10 CONECT C10 3 S85 C11 C4 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C4 H14 CONECT C4 3 C10 C14 N1 CONECT C5 3 C3 C6 O28 CONECT C3 3 C5 C9 N2 CONECT C9 3 C3 C8 S35 CONECT C8 3 C9 C7 HC8 CONECT C7 3 C8 C6 C18 CONECT C6 3 C5 C7 C15 CONECT C15 3 C6 C16 N19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 S36 CONECT C18 3 C7 C17 H18 CONECT O28 2 C5 H28 CONECT O37 2 S36 H37 CONECT O38 1 S36 CONECT O41 1 S36 CONECT S36 4 C17 O37 O38 O41 CONECT O39 2 S35 H39 CONECT O40 1 S35 CONECT O42 1 S35 CONECT S35 4 C9 O39 O40 O42 CONECT N1 2 C4 N2 CONECT N2 2 C3 N1 CONECT N19 3 C15 C20 H19 CONECT C20 3 N19 N21 N25 CONECT N21 2 C20 C22 CONECT C22 3 N21 N23 NL2 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 NL1 CONECT N25 2 C20 C24 CONECT NL1 3 C24 HL11 HL12 CONECT NL2 3 C22 HL21 HL22 CONECT H89 1 O89 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HC8 1 C8 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H28 1 O28 CONECT H37 1 O37 CONECT H39 1 O39 CONECT H19 1 N19 CONECT HL11 1 NL1 CONECT HL12 1 NL1 CONECT HL21 1 NL2 CONECT HL22 1 NL2 END HET RR1 56 HETSYN RR1 REACTIVE RED 1 DYE HETNAM RR1 5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLAMINO)-4-HYDROXY-3-(2 HETNAM 2 RR1 -SULFO-PHENYLAZO)-NAPHTHALENE-2,7-DISULFONIC ACID FORMUL RR1 C19 H16 N8 O10 S3 RESIDUE RR2 152 CONECT CA1 3 CA2 NA1 H1 CONECT CA2 3 CA1 CA3 H2 CONECT CA3 3 CA2 CA5 H3 CONECT NA1 3 CA1 CA4 RU1 CONECT CA4 3 NA1 CA5 CA8 CONECT CA5 3 CA3 CA4 CA6 CONECT CA6 3 CA5 CA7 H4 CONECT CA7 3 CA6 CA9 H5 CONECT CA8 3 CA4 NA2 CA9 CONECT NA2 3 CA8 CAB RU1 CONECT CA9 3 CA7 CA8 CA0 CONECT CA0 3 CA9 CAA H6 CONECT CAA 3 CA0 CAB H7 CONECT CAB 3 NA2 CAA H8 CONECT CB1 3 CB2 NB1 H9 CONECT CB2 3 CB1 CB3 H10 CONECT CB3 3 CB2 CB5 H11 CONECT NB1 3 CB1 CB4 RU1 CONECT CB4 3 NB1 CB5 CB8 CONECT CB5 3 CB3 CB4 CB6 CONECT CB6 3 CB5 CB7 H12 CONECT CB7 3 CB6 CB9 H13 CONECT CB8 3 CB4 NB2 CB9 CONECT NB2 3 CB8 CBB RU1 CONECT CB9 3 CB7 CB8 CB0 CONECT CB0 3 CB9 CBA H14 CONECT CBA 3 CB0 CBB H15 CONECT CBB 3 NB2 CBA H16 CONECT CC1 3 CC2 NC1 H17 CONECT CC2 3 CC1 CC3 H18 CONECT CC3 3 CC2 CC5 H19 CONECT NC1 3 CC1 CC4 RU2 CONECT CC4 3 NC1 CC5 CC8 CONECT CC5 3 CC3 CC4 CC6 CONECT CC6 3 CC5 CC7 H20 CONECT CC7 3 CC6 CC9 H21 CONECT CC8 3 CC4 NC2 CC9 CONECT NC2 3 CC8 CCB RU2 CONECT CC9 3 CC7 CC8 CC0 CONECT CC0 3 CC9 CCA H22 CONECT CCA 3 CC0 CCB H23 CONECT CCB 3 NC2 CCA H24 CONECT CD1 3 CD2 ND1 H25 CONECT CD2 3 CD1 CD3 H26 CONECT CD3 3 CD2 CD5 H27 CONECT ND1 3 CD1 CD4 RU2 CONECT CD4 3 ND1 CD5 CD8 CONECT CD5 3 CD3 CD4 CD6 CONECT CD6 3 CD5 CD7 H28 CONECT CD7 3 CD6 CD9 H29 CONECT CD8 3 CD4 ND2 CD9 CONECT ND2 3 CD8 CDB RU2 CONECT CD9 3 CD7 CD8 CD0 CONECT CD0 3 CD9 CDA H30 CONECT CDA 3 CD0 CDB H31 CONECT CDB 3 ND2 CDA H32 CONECT C11 3 C10 C12 C31 CONECT C10 3 C11 C9A H33 CONECT C12 3 C11 C13 H34 CONECT C13 3 C12 C9B H35 CONECT C9B 3 C13 C9A N14 CONECT C9A 3 C10 C9B N9 CONECT N9 2 C9A C8B CONECT N14 2 C9B C8C CONECT C8C 3 N14 C8D C8B CONECT C8D 3 C8C C4A C1 CONECT C4A 3 C8D N4 C4B CONECT N4 3 RU2 C4A C3 CONECT C3 3 N4 C2 H36 CONECT C2 3 C3 C1 H37 CONECT C1 3 C8D C2 H38 CONECT C8B 3 N9 C8C C8A CONECT C8A 3 C8B C4B C8 CONECT C4B 3 C4A C8A N5 CONECT C8 3 C8A C7 H39 CONECT C7 3 C8 C6 H40 CONECT C6 3 C7 N5 H41 CONECT N5 3 RU2 C4B C6 CONECT C31 3 C11 C30 C32 CONECT C30 3 C31 C9C H42 CONECT C32 3 C31 C33 H43 CONECT C33 3 C32 C9D H44 CONECT C9D 3 C33 C9C N CONECT C9C 3 C30 C9D N29 CONECT N29 2 C9C C8F CONECT N 2 C9D C8G CONECT C8G 3 N C8H C8F CONECT C8H 3 C8G C4C C21 CONECT C4C 3 C8H N24 C4D CONECT N24 3 RU1 C4C C23 CONECT C23 3 N24 C22 H45 CONECT C22 3 C23 C21 H46 CONECT C21 3 C8H C22 H47 CONECT C8F 3 N29 C8G C8E CONECT C8E 3 C8F C4D C28 CONECT C4D 3 C4C C8E N25 CONECT C28 3 C8E C27 H48 CONECT C27 3 C28 C26 H49 CONECT C26 3 C27 N25 H50 CONECT N25 3 RU1 C4D C26 CONECT H1 1 CA1 CONECT H2 1 CA2 CONECT H3 1 CA3 CONECT H4 1 CA6 CONECT H5 1 CA7 CONECT H6 1 CA0 CONECT H7 1 CAA CONECT H8 1 CAB CONECT H9 1 CB1 CONECT H10 1 CB2 CONECT H11 1 CB3 CONECT H12 1 CB6 CONECT H13 1 CB7 CONECT H14 1 CB0 CONECT H15 1 CBA CONECT H16 1 CBB CONECT H17 1 CC1 CONECT H18 1 CC2 CONECT H19 1 CC3 CONECT H20 1 CC6 CONECT H21 1 CC7 CONECT H22 1 CC0 CONECT H23 1 CCA CONECT H24 1 CCB CONECT H25 1 CD1 CONECT H26 1 CD2 CONECT H27 1 CD3 CONECT H28 1 CD6 CONECT H29 1 CD7 CONECT H30 1 CD0 CONECT H31 1 CDA CONECT H32 1 CDB CONECT H33 1 C10 CONECT H34 1 C12 CONECT H35 1 C13 CONECT H36 1 C3 CONECT H37 1 C2 CONECT H38 1 C1 CONECT H39 1 C8 CONECT H40 1 C7 CONECT H41 1 C6 CONECT H42 1 C30 CONECT H43 1 C32 CONECT H44 1 C33 CONECT H45 1 C23 CONECT H46 1 C22 CONECT H47 1 C21 CONECT H48 1 C28 CONECT H49 1 C27 CONECT H50 1 C26 END HET RR2 152 HETNAM RR2 (mu-11,11'-bidipyrido[3,2-a:2',3'-c]phenazine-1kappa~2~ HETNAM 2 RR2 N~4~,N~5~:2kappa~2~N~4'~,N~5'~)[tetrakis(1,10-phenanthr HETNAM 3 RR2 oline-kappa~2~N~1~,N~10~)]diruthenium FORMUL RR2 C84 H50 N16 Ru2 RESIDUE RR6 97 CONECT C60 3 C61 C54 O79 CONECT C61 3 C60 C62 H61 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 S81 CONECT C64 3 C63 C54 H64 CONECT C54 3 C60 C64 N52 CONECT O79 2 C60 H79 CONECT O82 1 S81 CONECT O83 2 S81 H83 CONECT O84 1 S81 CONECT S81 4 C63 O82 O83 O84 CONECT C55 3 C53 C56 O78 CONECT C53 3 C55 C59 N51 CONECT C59 3 C53 C58 S85 CONECT C58 3 C59 C57 H58 CONECT C57 3 C58 C56 C68 CONECT C56 3 C55 C57 C65 CONECT C65 3 C56 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C66 C68 N26 CONECT C68 3 C57 C67 S86 CONECT O78 2 C55 H78 CONECT O87 1 S86 CONECT O88 1 S86 CONECT O91 2 S86 H91 CONECT S86 4 C68 O87 O88 O91 CONECT O89 1 S85 CONECT O90 2 S85 H90 CONECT O92 1 S85 CONECT S85 4 C59 O89 O90 O92 CONECT N51 2 C53 N52 CONECT N52 2 C54 N51 CONECT C10 3 C11 C4 O29 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 S31 CONECT C14 3 C13 C4 H14 CONECT C4 3 C10 C14 N1 CONECT O29 2 C10 H29 CONECT O32 1 S31 CONECT O33 1 S31 CONECT O34 2 S31 H34 CONECT S31 4 C13 O32 O33 O34 CONECT C5 3 C3 C6 O28 CONECT C3 3 C5 C9 N2 CONECT C9 3 C3 C8 S35 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C18 CONECT C6 3 C5 C7 C15 CONECT C15 3 C6 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 N19 CONECT C18 3 C7 C17 S36 CONECT O28 2 C5 H28 CONECT O37 2 S36 H37 CONECT O38 1 S36 CONECT O41 1 S36 CONECT S36 4 C18 O37 O38 O41 CONECT O39 2 S35 H39 CONECT O40 1 S35 CONECT O42 1 S35 CONECT S35 4 C9 O39 O40 O42 CONECT N1 2 C4 N2 CONECT N2 2 C3 N1 CONECT N19 3 C17 C20 H19 CONECT N26 3 C67 C22 H26 CONECT C20 3 N19 N21 N25 CONECT N21 2 C20 C22 CONECT C22 3 N26 N21 N23 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 H24 CONECT N25 2 C20 C24 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H79 1 O79 CONECT H83 1 O83 CONECT H58 1 C58 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H78 1 O78 CONECT H91 1 O91 CONECT H90 1 O90 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H29 1 O29 CONECT H34 1 O34 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H28 1 O28 CONECT H37 1 O37 CONECT H39 1 O39 CONECT H19 1 N19 CONECT H26 1 N26 CONECT H24 1 C24 END HET RR6 97 HETSYN RR6 AZO-DYE RR6 HAPTEN HETNAM RR6 3-HYDROXY-7-(4-{1-[2-HYDROXY-3-(2-HYDROXY-5-SULFO-PHENY HETNAM 2 RR6 LAZO)-BENZYL]-2-SULFO-ETHYLAMINO}-[1,2,5]TRIAZIN-2-YLAM HETNAM 3 RR6 INO)-2-(2-HYDROXY-5-SULFO-PHENYLAZO)-NAPTHALENE-1,8-DIS HETNAM 4 RR6 ULFONIC ACID FORMUL RR6 C35 H25 N9 O22 S6 RESIDUE RR8 58 CONECT S1 4 N4 O17 O18 C29 CONECT C2 4 C3 C5 C9 H2 CONECT C3 4 C2 C7 C8 H3 CONECT N4 3 S1 C8 C9 CONECT C5 3 C2 N12 O20 CONECT N6 3 C10 C11 C19 CONECT C7 3 C3 N14 O21 CONECT C8 4 C3 N4 H81C H82C CONECT C9 4 C2 N4 H91C H92C CONECT C10 3 N6 C22 O23 CONECT C11 3 N6 C13 C24 CONECT N12 3 C5 C15 H12 CONECT C13 3 C11 C16 H13 CONECT N14 3 C7 C28 H14 CONECT C15 3 N12 C16 C25 CONECT C16 3 C13 C15 F30 CONECT O17 1 S1 CONECT O18 1 S1 CONECT C19 3 N6 C26 H19 CONECT O20 1 C5 CONECT O21 1 C7 CONECT C22 3 C10 C27 H22 CONECT O23 1 C10 CONECT C24 3 C11 C25 H24 CONECT C25 3 C15 C24 H25 CONECT C26 3 C19 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 N14 C34 C33 CONECT C29 4 S1 H291 H292 H293 CONECT F30 1 C16 CONECT C31 3 CL3 C36 C35 CONECT CL3 1 C31 CONECT C34 3 C28 C35 H34 CONECT C33 3 C28 C36 H33 CONECT C36 3 C31 C33 H36 CONECT C35 3 C31 C34 H35 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H12 1 N12 CONECT H19 1 C19 CONECT H14 1 N14 CONECT H22 1 C22 CONECT H13 1 C13 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET RR8 58 HETNAM RR8 (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC HETNAM 2 RR8 ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO- HETNAM 3 RR8 2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} FORMUL RR8 C24 H22 Cl1 F1 N4 O5 S1 RESIDUE RRA 9 CONECT N03 3 C37 HN03 HN0A CONECT C37 4 N03 C38 H37 H37A CONECT C38 2 C37 C39 CONECT C39 2 C38 H39 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 END HET RRA 9 HETNAM RRA prop-2-yn-1-amine FORMUL RRA C3 H5 N1 RESIDUE RRC 52 CONECT OAP 2 CAQ HAP CONECT CAQ 4 OAP CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAK NAS HAR CONECT CAK 4 CAR CAI HAK1 HAK2 CONECT CAI 4 CAK HAI1 HAI2 HAI3 CONECT NAS 3 CAR CAT HAS CONECT CAT 3 NAS NAU NAL CONECT NAU 2 CAT CAV CONECT CAV 3 NAU NAW CAN CONECT NAW 3 CAV CAZ CAX CONECT CAZ 4 NAW CAY CBA HAZ CONECT CAY 4 CAZ HAY1 HAY2 HAY3 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT CAX 3 NAW NAO HAX CONECT CAN 3 CAV NAO CAM CONECT NAO 2 CAX CAN CONECT NAL 2 CAT CAM CONECT CAM 3 CAN NAL NAJ CONECT NAJ 3 CAM CAD HAJ CONECT CAD 4 NAJ CAE HAD1 HAD2 CONECT CAE 3 CAD CAG CAB CONECT CAG 3 CAE CAH HAG CONECT CAH 3 CAG CAF HAH CONECT CAF 3 CAH CAC HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAE CAC HAB CONECT HAP 1 OAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR 1 CAR CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HAS 1 NAS CONECT HAZ 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAX 1 CAX CONECT HAJ 1 NAJ CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB END HET RRC 52 HETNAM RRC R-ROSCOVITINE FORMUL RRC C19 H26 N6 O1 RESIDUE RRG 51 CONECT CAA 4 CAZ H1 H2 H3 CONECT CAZ 4 CAA CAB CAY H4 CONECT CAB 4 CAZ H5 H6 H7 CONECT CAY 3 CAZ CAM CAX CONECT CAM 3 CAY CAI H8 CONECT CAI 3 CAM CAH H9 CONECT CAH 3 CAI CAL H10 CONECT CAL 3 CAH CAX H11 CONECT CAX 3 CAY CAL CAW CONECT CAW 3 CAX CAQ CAP CONECT CAQ 3 CAW CAO H12 CONECT CAO 3 CAQ CAV H13 CONECT CAP 3 CAW CAN H14 CONECT CAN 3 CAP CAV H15 CONECT CAV 3 CAO CAN OAS CONECT OAS 2 CAV CBA CONECT CBA 4 OAS CAT CAR H16 CONECT CAT 3 CBA OAD OAC CONECT OAD 1 CAT CONECT OAC 2 CAT H17 CONECT CAR 4 CBA CAU H18 H19 CONECT CAU 3 CAR CAJ CAK CONECT CAJ 3 CAU CAF H20 CONECT CAF 3 CAJ CAE H21 CONECT CAE 3 CAF CAG H22 CONECT CAG 3 CAE CAK H23 CONECT CAK 3 CAU CAG H24 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAZ CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAM CONECT H9 1 CAI CONECT H10 1 CAH CONECT H11 1 CAL CONECT H12 1 CAQ CONECT H13 1 CAO CONECT H14 1 CAP CONECT H15 1 CAN CONECT H16 1 CBA CONECT H17 1 OAC CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAJ CONECT H21 1 CAF CONECT H22 1 CAE CONECT H23 1 CAG CONECT H24 1 CAK END HET RRG 51 HETNAM RRG (2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}pro HETNAM 2 RRG panoic acid FORMUL RRG C24 H24 O3 RESIDUE RRH 51 CONECT CAA 4 CAZ H1 H2 H3 CONECT CAZ 4 CAA CAB CAY H4 CONECT CAB 4 CAZ H5 H6 H7 CONECT CAY 3 CAZ CAM CAX CONECT CAM 3 CAY CAI H8 CONECT CAI 3 CAM CAH H9 CONECT CAH 3 CAI CAL H10 CONECT CAL 3 CAH CAX H11 CONECT CAX 3 CAY CAL CAW CONECT CAW 3 CAX CAQ CAP CONECT CAQ 3 CAW CAO H12 CONECT CAO 3 CAQ CAV H13 CONECT CAP 3 CAW CAN H14 CONECT CAN 3 CAP CAV H15 CONECT CAV 3 CAO CAN OAS CONECT OAS 2 CAV CBA CONECT CBA 4 OAS CAT CAR H16 CONECT CAT 3 CBA OAD OAC CONECT OAD 2 CAT H17 CONECT OAC 1 CAT CONECT CAR 4 CBA CAU H18 H19 CONECT CAU 3 CAR CAJ CAK CONECT CAJ 3 CAU CAF H20 CONECT CAF 3 CAJ CAE H21 CONECT CAE 3 CAF CAG H22 CONECT CAG 3 CAE CAK H23 CONECT CAK 3 CAU CAG H24 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAZ CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAM CONECT H9 1 CAI CONECT H10 1 CAH CONECT H11 1 CAL CONECT H12 1 CAQ CONECT H13 1 CAO CONECT H14 1 CAP CONECT H15 1 CAN CONECT H16 1 CBA CONECT H17 1 OAD CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAJ CONECT H21 1 CAF CONECT H22 1 CAE CONECT H23 1 CAG CONECT H24 1 CAK END HET RRH 51 HETNAM RRH (2R)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}pro HETNAM 2 RRH panoic acid FORMUL RRH C24 H24 O3 RESIDUE RRM 87 CONECT OBG 1 CAA CONECT CAA 3 OBG OBH CAD CONECT OBH 2 CAA H1 CONECT CAD 3 CAA CAE H2 CONECT CAE 3 CAD CAK CAF CONECT CAK 4 CAE H3 H4 H5 CONECT CAF 3 CAE CAG H6 CONECT CAG 3 CAF CAH H7 CONECT CAH 4 CAG OBI CAN H8 CONECT OBI 2 CAH CAJ CONECT CAN 4 CAH CAO CAM H9 CONECT CAO 4 CAN CAP H10 H11 CONECT CAP 4 CAO CAQ H12 H13 CONECT CAQ 4 CAP CAR H14 H15 CONECT CAR 4 CAQ H16 H17 H18 CONECT CAM 4 CAN CAL H19 H20 CONECT CAL 4 CAM CAJ H21 H22 CONECT CAJ 4 OBI CAL OBJ CAS CONECT OBJ 2 CAJ CAU CONECT CAS 4 CAJ CAW H23 H24 CONECT CAW 4 CAS CAV H25 H26 CONECT CAV 4 CAW CAX CAU H27 CONECT CAX 4 CAV H28 H29 H30 CONECT CAU 4 OBJ CAV CAY H31 CONECT CAY 4 CAU CAZ H32 H33 CONECT CAZ 3 CAY CBA H34 CONECT CBA 3 CAZ CAT CBB CONECT CAT 4 CBA H35 H36 H37 CONECT CBB 3 CBA CBC H38 CONECT CBC 3 CBB CBD H39 CONECT CBD 4 CBC OBM CBE H40 CONECT OBM 2 CBD H41 CONECT CBE 4 CBD CAI CBF H42 CONECT CAI 4 CBE H43 H44 H45 CONECT CBF 3 CBE CAB H46 CONECT CAB 3 CBF CAC H47 CONECT CAC 3 CAB OBL OBK CONECT OBL 2 CAC H48 CONECT OBK 1 CAC CONECT H1 1 OBH CONECT H2 1 CAD CONECT H3 1 CAK CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAF CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAN CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAP CONECT H13 1 CAP CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 CAR CONECT H17 1 CAR CONECT H18 1 CAR CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAL CONECT H22 1 CAL CONECT H23 1 CAS CONECT H24 1 CAS CONECT H25 1 CAW CONECT H26 1 CAW CONECT H27 1 CAV CONECT H28 1 CAX CONECT H29 1 CAX CONECT H30 1 CAX CONECT H31 1 CAU CONECT H32 1 CAY CONECT H33 1 CAY CONECT H34 1 CAZ CONECT H35 1 CAT CONECT H36 1 CAT CONECT H37 1 CAT CONECT H38 1 CBB CONECT H39 1 CBC CONECT H40 1 CBD CONECT H41 1 OBM CONECT H42 1 CBE CONECT H43 1 CAI CONECT H44 1 CAI CONECT H45 1 CAI CONECT H46 1 CBF CONECT H47 1 CAB CONECT H48 1 OBL END HET RRM 87 HETNAM RRM (2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-9-butyl-8-[(1E,3E HETNAM 2 RRM )-4-carboxy-3-methylbuta-1,3-dien-1-yl]-3-methyl-1,7-di HETNAM 3 RRM oxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyldeca-2,6 HETNAM 4 RRM ,8-trienoic acid FORMUL RRM C32 H48 O7 RESIDUE RRO 15 CONECT OAA 2 CAH H1 CONECT CAH 3 OAA OAD CAI CONECT OAD 1 CAH CONECT CAI 3 CAH CAJ NAF CONECT CAJ 3 CAI BR CAL CONECT BR 1 CAJ CONECT CAL 3 CAJ OAC NAG CONECT OAC 1 CAL CONECT NAG 3 CAL CAK H3 CONECT CAK 3 NAG OAB NAF CONECT OAB 1 CAK CONECT NAF 3 CAI CAK H2 CONECT H1 1 OAA CONECT H3 1 NAG CONECT H2 1 NAF END HET RRO 15 HETSYN RRO 5-bromoorotic acid HETNAM RRO 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbox HETNAM 2 RRO ylic acid FORMUL RRO C5 H3 Br1 N2 O4 RESIDUE RRP 49 CONECT N29 2 C28 H29 CONECT C28 3 N29 N30 C27 CONECT N30 3 C28 H301 H302 CONECT C27 3 C28 C26 C25 CONECT C26 3 C27 C24 H26 CONECT C24 3 C26 C22 C21 CONECT C22 3 C24 C23 H22 CONECT C23 3 C22 C25 H23 CONECT C25 3 C27 C23 H25 CONECT C21 4 C24 N2 H211 H212 CONECT N2 3 C21 C8 C2 CONECT C8 3 N2 O1 C4 CONECT O1 1 C8 CONECT C4 4 C8 N1 H41 H42 CONECT N1 3 C4 C7 S4 CONECT C7 4 N1 C2 H71 H72 CONECT C2 4 N2 C7 H21 H22A CONECT S4 4 N1 O8 O9 C1 CONECT O8 1 S4 CONECT O9 1 S4 CONECT C1 3 S4 C3 S2 CONECT C3 3 C1 C6 H3 CONECT C6 3 C3 C5 C11 CONECT C5 3 C6 S2 C10 CONECT S2 2 C1 C5 CONECT C10 3 C5 C14 H10 CONECT C14 3 C10 CL C15 CONECT CL 1 C14 CONECT C15 3 C14 C11 H15 CONECT C11 3 C6 C15 H11 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H11 1 C11 END HET RRP 49 HETNAM RRP 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPER HETNAM 2 RRP AZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE FORMUL RRP C20 H19 Cl1 N4 O3 S2 RESIDUE RRR 45 CONECT N10 3 C4 C11 H10 CONECT C4 3 N10 C5 C3 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C12 3 C5 C11 H12 CONECT C11 3 N10 C12 C13 CONECT C13 4 C11 N14 H131 H132 CONECT N14 3 C13 C17 C21 CONECT C17 3 N14 O44 C18 CONECT O44 1 C17 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 S28 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 N14 C20 H211 H212 CONECT S28 4 N19 O37 O45 C29 CONECT O37 1 S28 CONECT O45 1 S28 CONECT C29 3 S28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C35 S32 CONECT C35 3 C31 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 CL36 S32 CONECT CL36 1 C33 CONECT S32 2 C31 C33 CONECT H10 1 N10 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H35 1 C35 CONECT H34 1 C34 END HET RRR 45 HETNAM RRR 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYR HETNAM 2 RRR ROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE FORMUL RRR C18 H17 Cl1 N4 O3 S2 RESIDUE RRS 69 CONECT C1 3 O2 N1 C2 CONECT O2 1 C1 CONECT N1 3 C1 O1 HN1 CONECT O1 2 N1 HO1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 C13 H3 CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C17 H5 CONECT C6 3 C5 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 C7 HN3 CONECT C7 4 N3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N4 H121 H122 CONECT N4 3 C12 C19 C21 CONECT C13 4 C3 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C5 C18 H171 H172 CONECT C18 3 C17 C19 C20 CONECT C19 3 N4 C18 H19 CONECT C20 3 C18 C21 C22 CONECT C21 3 N4 C20 C23 CONECT C22 3 C20 C24 H22 CONECT C23 3 C21 C25 H23 CONECT C24 3 C22 C25 H24 CONECT C25 3 C23 C24 H25 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET RRS 69 HETNAM RRS N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6 HETNAM 2 RRS .1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCI HETNAM 3 RRS NAMIDE FORMUL RRS C25 H36 N4 O4 RESIDUE RRT 32 CONECT SG 2 CB2 HSG CONECT CB2 4 SG CA1 HB21 HB22 CONECT CA1 4 CB2 CB1 N HA1 CONECT CB1 4 CA1 CG HB11 HB12 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C1 3 O1 N CA2 CONECT O1 1 C1 CONECT N 3 CA1 C1 H CONECT CA2 4 C1 C2 HA21 HA22 CONECT C2 3 CA2 O2 O3 CONECT O2 2 C2 HO2 CONECT O3 1 C2 CONECT HSG 1 SG CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H 1 N CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HO2 1 O2 END HET RRT 32 HETSYN RRT 3-{[(1R)-1-BENZYL-2-SULFANYLETHYL]AMINO}-3-OXOPROPANOIC HETSYN 2 RRT ACID HETNAM RRT (R)-RETRO-THIORPHAN FORMUL RRT C12 H15 N1 O3 S1 RESIDUE RRV 46 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 C6 CONECT C3 4 C2 H3 H3A H3B CONECT C4 4 C2 O5 H4 H4A CONECT O5 2 C4 HO5 CONECT C6 4 C2 C7 O22 H6 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 4 N9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 O13 C15 H12 CONECT O13 2 C12 HO13 CONECT C15 4 C12 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT O22 2 C6 HO22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT HO13 1 O13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO22 1 O22 END HET RRV 46 HETNAM RRV (2R)-2,4-dihydroxy-N-[(3S)-3-hydroxy-4-phenylbutyl]-3,3 HETNAM 2 RRV -dimethylbutanamide FORMUL RRV C16 H25 N1 O4 RESIDUE RRX 97 CONECT C1 4 C2 C6 C32 C31 CONECT C2 4 C1 C3 H1 H2 CONECT O2 2 C28 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C40 4 C30 H6 H7 H8 CONECT C30 4 C40 C39 C29 C25 CONECT C39 4 C30 H9 H10 H11 CONECT C29 4 C30 C28 H12 H13 CONECT C28 4 O2 C29 C27 H14 CONECT C27 4 C28 C26 H15 H16 CONECT C26 3 C27 C38 C25 CONECT C38 4 C26 H17 H18 H19 CONECT C25 3 C30 C26 C24 CONECT C24 3 C25 C23 H20 CONECT C23 3 C24 C22 H21 CONECT C22 3 C23 C37 C21 CONECT C37 4 C22 H22 H23 H24 CONECT C21 3 C22 C20 H25 CONECT C20 3 C21 C19 H26 CONECT C19 3 C20 C18 H27 CONECT C18 3 C19 C36 C17 CONECT C36 4 C18 H28 H29 H30 CONECT C17 3 C18 C16 H31 CONECT C16 3 C17 C15 H32 CONECT C15 3 C16 C14 H33 CONECT C14 3 C15 C13 H34 CONECT C13 3 C14 C35 C12 CONECT C35 4 C13 H36 H37 H38 CONECT C12 3 C13 C11 H39 CONECT C11 3 C12 C10 H40 CONECT C10 3 C11 C9 H42 CONECT C9 3 C10 C34 C8 CONECT C34 4 C9 H43 H44 H45 CONECT C8 3 C9 C7 H46 CONECT C7 3 C8 C6 H47 CONECT C6 3 C1 C7 C5 CONECT C32 4 C1 H48 H49 H50 CONECT C31 4 C1 H51 H52 H53 CONECT C5 3 C6 C33 C4 CONECT C33 4 C5 H54 H55 H56 CONECT C4 4 C3 C5 H57 H58 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 O2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C40 CONECT H7 1 C40 CONECT H8 1 C40 CONECT H9 1 C39 CONECT H10 1 C39 CONECT H11 1 C39 CONECT H12 1 C29 CONECT H13 1 C29 CONECT H14 1 C28 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C38 CONECT H18 1 C38 CONECT H19 1 C38 CONECT H20 1 C24 CONECT H21 1 C23 CONECT H22 1 C37 CONECT H23 1 C37 CONECT H24 1 C37 CONECT H25 1 C21 CONECT H26 1 C20 CONECT H27 1 C19 CONECT H28 1 C36 CONECT H29 1 C36 CONECT H30 1 C36 CONECT H31 1 C17 CONECT H32 1 C16 CONECT H33 1 C15 CONECT H34 1 C14 CONECT H36 1 C35 CONECT H37 1 C35 CONECT H38 1 C35 CONECT H39 1 C12 CONECT H40 1 C11 CONECT H42 1 C10 CONECT H43 1 C34 CONECT H44 1 C34 CONECT H45 1 C34 CONECT H46 1 C8 CONECT H47 1 C7 CONECT H48 1 C32 CONECT H49 1 C32 CONECT H50 1 C32 CONECT H51 1 C31 CONECT H52 1 C31 CONECT H53 1 C31 CONECT H54 1 C33 CONECT H55 1 C33 CONECT H56 1 C33 CONECT H57 1 C4 CONECT H58 1 C4 END HET RRX 97 HETSYN RRX beta-Cryptoxanthin HETNAM RRX (3R)-beta,beta-caroten-3-ol FORMUL RRX C40 H56 O1 RESIDUE RS1 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O11 CONECT C6 3 C1 C5 H6 CONECT O11 2 C5 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 S22 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT S22 4 C15 O23 O24 C25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT C25 4 S22 C26 H251 H252 CONECT C26 4 C25 C29 C33 C40 CONECT C29 4 C26 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C26 C32 H331 H332 CONECT C40 3 C26 N41 O42 CONECT N41 3 C40 O43 HN CONECT O42 1 C40 CONECT O43 2 N41 HO CONECT CL2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN 1 N41 CONECT HO 1 O43 END HET RS1 48 HETNAM RS1 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYD HETNAM 2 RS1 RO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE FORMUL RS1 C19 H20 Cl1 N1 O6 S1 RESIDUE RS2 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O12 CONECT C6 3 C1 C5 H6 CONECT O12 2 C5 C13 CONECT C13 3 O12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 S23 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S23 4 C16 C24 O25 O26 CONECT C24 4 S23 C27 C36 C40 CONECT O25 1 S23 CONECT O26 1 S23 CONECT C27 4 C24 C28 H271 H272 CONECT C28 3 C27 O31 N32 CONECT O31 1 C28 CONECT N32 3 C28 O33 HNW CONECT O33 2 N32 HOX CONECT C36 4 C24 C37 H361 H362 CONECT C37 4 C36 O38 H371 H372 CONECT O38 2 C37 C39 CONECT C39 4 O38 C40 H391 H392 CONECT C40 4 C24 C39 H401 H402 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HNW 1 N32 CONECT HOX 1 O33 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 END HET RS2 48 HETNAM RS2 N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-P HETNAM 2 RS2 YRAN-4-YL]-ACETAMIDE FORMUL RS2 C19 H21 N1 O6 S1 RESIDUE RS3 52 CONECT O4 1 C4 CONECT C4 3 O4 N3 C4A CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C4A 3 C4 C10 N5 CONECT C10 3 C4A N1 N10 CONECT N1 2 C2 C10 CONECT N5 2 C4A C5A CONECT C5A 3 N5 C6 C9A CONECT C6 3 C5A C7 H6 CONECT C7 3 C6 C7M C8 CONECT C7M 4 C7 H17M H27M H37M CONECT C8 3 C7 N8 C9 CONECT N8 3 C8 C19 C20 CONECT C19 4 N8 H119 H219 H319 CONECT C20 4 N8 H120 H220 H320 CONECT C9 3 C8 C9A H9 CONECT C9A 3 C5A C9 N10 CONECT N10 3 C10 C9A C1' CONECT C1' 4 N10 C2' H11' H21' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' H15' H25' CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H17M 1 C7M CONECT H27M 1 C7M CONECT H37M 1 C7M CONECT H119 1 C19 CONECT H219 1 C19 CONECT H319 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H320 1 C20 CONECT H9 1 C9 CONECT H11' 1 C1' CONECT H21' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT HO5' 1 O5' END HET RS3 52 HETSYN RS3 Roseoflavin HETNAM RS3 1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dih HETNAM 2 RS3 ydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol FORMUL RS3 C18 H23 N5 O6 RESIDUE RS7 39 CONECT C1 3 O19 O18 C2 CONECT O19 1 C1 CONECT O18 2 C1 HO18 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT C10 2 C9 C11 CONECT C11 2 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT HO18 1 O18 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET RS7 39 HETNAM RS7 (2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID FORMUL RS7 C17 H20 O2 RESIDUE RS8 47 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 H16 H17 CONECT O1 1 C2 CONECT C2 3 O1 N2 C3 CONECT N2 2 C1 C2 CONECT C3 3 C2 C4 N5 CONECT N3 3 C1 C4 H15 CONECT O2 1 C7 CONECT C4 3 C3 N3 N4 CONECT N4 2 C4 C5 CONECT C5 3 N4 C6 C7 CONECT N5 2 C3 C6 CONECT C6 3 C5 N5 H14 CONECT C7 3 O2 C5 N6 CONECT N6 3 C7 C8 H13 CONECT C8 4 N6 C9 H11 H12 CONECT C9 3 C8 O3 N7 CONECT O3 1 C9 CONECT N7 3 C9 C10 H10 CONECT C10 4 N7 C18 C11 H2 CONECT C18 3 C10 O5 O4 CONECT O5 1 C18 CONECT C11 4 C10 C12 H3 H4 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H9 CONECT C17 3 C12 C16 H5 CONECT C14 3 C13 C15 H8 CONECT C16 3 C17 C15 H6 CONECT C15 3 C14 C16 H7 CONECT O4 2 C18 H1 CONECT H16 1 N1 CONECT H17 1 N1 CONECT H15 1 N3 CONECT H14 1 C6 CONECT H13 1 N6 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H10 1 N7 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H9 1 C13 CONECT H5 1 C17 CONECT H8 1 C14 CONECT H6 1 C16 CONECT H7 1 C15 CONECT H1 1 O4 END HET RS8 47 HETNAM RS8 N-[(2-amino-4-oxo-1,4-dihydropteridin-7-yl)carbonyl]gly HETNAM 2 RS8 cyl-L-phenylalanine FORMUL RS8 C18 H17 N7 O5 RESIDUE RSA 26 CONECT C13 2 C12 H13 CONECT C12 2 C13 C11 CONECT C11 4 C12 N10 H111 H112 CONECT N10 3 C11 C9 H10 CONECT C9 4 N10 C1 C8 H9 CONECT C1 4 C9 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C8 C4 CONECT C8 3 C9 C3 C7 CONECT C7 3 C8 C6 H7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C7 C5 H6 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H9 1 C9 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET RSA 26 HETNAM RSA N-PROPARGYL-1(S)-AMINOINDAN FORMUL RSA C12 H13 N1 RESIDUE RSD 150 CONECT O7 2 C7 C8 CONECT O1 2 C1 H1 CONECT O4 2 C4 H42 CONECT O5 2 C2 C5 CONECT O2 2 C2 C9 CONECT O12 2 C12 C14 CONECT O9 2 C12 C40 CONECT O52 1 N10 CONECT O53 1 N10 CONECT O16 2 C16 C32 CONECT O24 1 C24 CONECT O22 1 C22 CONECT O28 2 C28 H28 CONECT O23 2 C23 C32 CONECT O35 2 C35 C41 CONECT O36 2 C36 H36 CONECT O33 2 C33 H332 CONECT O50 2 C50 C51 CONECT O44 2 C44 H44 CONECT O47 2 C47 H472 CONECT O45 2 C45 C48 CONECT O31 2 C31 C45 CONECT N10 3 O52 O53 C10 CONECT N39 4 C39 C42 C43 H392 CONECT C1 4 O1 C3 C4 C7 CONECT C2 4 O5 O2 C7 H2 CONECT C3 4 C1 H31A H32A H33 CONECT C4 4 O4 C1 C5 H41 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 O7 C1 C2 H7 CONECT C8 4 O7 H81 H82 H83 CONECT C9 4 O2 C10 C14 H9 CONECT C10 4 N10 C9 C11 C13 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 O12 O9 C11 H12 CONECT C13 4 C10 H131 H132 H133 CONECT C14 4 O12 C9 C15 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 O16 C18 C19 CONECT C17 3 C20 C21 H17 CONECT C18 3 C16 C21 C22 CONECT C19 4 C16 C20 C23 H119 CONECT C20 3 C17 C19 H20 CONECT C21 4 C17 C18 C24 H221 CONECT C22 3 O22 C18 C25 CONECT C23 4 O23 C19 C34 C40 CONECT C24 3 O24 C21 C27 CONECT C25 3 C22 C27 C28 CONECT C26 3 C29 C30 C37 CONECT C27 3 C24 C25 C30 CONECT C28 4 O28 C25 C29 H228 CONECT C29 3 C26 C28 C31 CONECT C30 4 C26 C27 H30 H301 CONECT C31 4 O31 C29 C35 H31 CONECT C32 4 O16 O23 C33 H32 CONECT C33 4 O33 C32 C39 H331 CONECT C34 4 C23 H341 H342 H343 CONECT C35 4 O35 C31 C36 H35 CONECT C36 4 O36 C35 C37 C38 CONECT C37 4 C26 C36 H371 H372 CONECT C38 4 C36 H381 H382 H383 CONECT C39 4 N39 C33 C40 H391 CONECT C40 4 O9 C23 C39 H40 CONECT C41 4 O35 H411 H412 H413 CONECT C42 4 N39 H421 H422 H423 CONECT C43 4 N39 H431 H432 H433 CONECT C44 4 O44 C46 C47 C50 CONECT C45 4 O45 O31 C50 H45 CONECT C46 4 C44 H461 H462 H463 CONECT C47 4 O47 C44 C48 H471 CONECT C48 4 O45 C47 C49 H48 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 O50 C44 C45 H50 CONECT C51 4 O50 H511 H512 H513 CONECT H1 1 O1 CONECT H42 1 O4 CONECT H28 1 O28 CONECT H36 1 O36 CONECT H332 1 O33 CONECT H44 1 O44 CONECT H472 1 O47 CONECT H392 1 N39 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H17 1 C17 CONECT H119 1 C19 CONECT H20 1 C20 CONECT H221 1 C21 CONECT H228 1 C28 CONECT H30 1 C30 CONECT H301 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H35 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H50 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 END HET RSD 150 HETNAM RSD RESPINOMYCIN D FORMUL RSD C51 H75 N2 O22 1+ RESIDUE RSF 19 CONECT C5 4 C6 O1 H15 H25 CONECT C6 4 C5 C2 H16 H26 CONECT O1 2 C5 C1 CONECT C4 4 O2 C3 H14 H24 CONECT O2 2 C4 C1 CONECT C1 4 O1 O2 C2 H1 CONECT C2 4 C6 C1 C3 H2 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 C3 HO3 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 END HET RSF 19 HETNAM RSF (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol FORMUL RSF C6 H10 O3 RESIDUE RSG 19 CONECT C1 4 C2 O3 C4 H1 CONECT O1 2 C3 C4 CONECT C2 4 C1 C3 C6 H2 CONECT O2 2 C3 C5 CONECT C3 4 O1 C2 O2 H3 CONECT O3 2 C1 HO3 CONECT C4 4 C1 O1 H4 H4A CONECT C5 4 O2 C6 H5 H5A CONECT C6 4 C2 C5 H6 H6A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 END HET RSG 19 HETNAM RSG (3S,3aR,6aS)-hexahydrofuro[2,3-b]furan-3-ol FORMUL RSG C6 H10 O3 RESIDUE RSH 24 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 H1 CONECT C2 4 C1 C3 OT H2C1 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HB CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT OT 2 C2 HT CONECT H1 1 O1 CONECT H2C1 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT HB 1 O5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT HT 1 OT END HET RSH 24 HETSYN RSH D-2-KETO-3-DEOXYGALACTONATE HETNAM RSH 3-DEOXY-D-LYXO-HEXONIC ACID FORMUL RSH C6 H12 O6 RESIDUE RSM 30 CONECT C2 4 C H2 H2A H2B CONECT C 3 C2 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB C3 HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB SD HG HGA CONECT SD 3 CG OD1 CE CONECT OD1 1 SD CONECT CE 4 SD HE HEA HEB CONECT C3 3 CA O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H1 H1A H1B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET RSM 30 HETNAM RSM (2S)-2-(acetylamino)-N-methyl-4-[(R)-methylsulfinyl]but HETNAM 2 RSM anamide FORMUL RSM C8 H16 N2 O3 S1 RESIDUE RSO 17 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C12 4 C4 C13 O14 H12 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C12 C13 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET RSO 17 HETNAM RSO R-STYRENE OXIDE FORMUL RSO C8 H8 O1 RESIDUE RSP 35 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5'A 1 C5' CONECT HO3' 1 O3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET RSP 35 HETNAM RSP 4-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidin HETNAM 2 RSP e-2(1H)-thione FORMUL RSP C9 H14 N3 O7 P1 S1 RESIDUE RSQ 37 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C10 3 C5 O30 H10 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O30 1 C10 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H6 1 C6 CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H10 1 C10 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5'A 1 C5' CONECT HO3' 1 O3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET RSQ 37 HETNAM RSQ 5-formylcytidine 5'-(dihydrogen phosphate) FORMUL RSQ C10 H14 N3 O9 P1 RESIDUE RSS 67 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 C13 H3 CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C17 H5 CONECT C6 3 C5 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 C7 HN3 CONECT C7 4 N3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N4 H121 H122 CONECT N4 3 C12 C19 C21 CONECT C13 4 C3 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C5 C18 H171 H172 CONECT C18 3 C17 C19 C20 CONECT C19 3 N4 C18 H19 CONECT C20 3 C18 C21 C22 CONECT C21 3 N4 C20 C23 CONECT C22 3 C20 C24 H22 CONECT C23 3 C21 C25 H23 CONECT C24 3 C22 C25 H24 CONECT C25 3 C23 C24 H25 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET RSS 67 HETNAM RSS 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONA HETNAM 2 RSS DECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC A HETNAM 3 RSS CID FORMUL RSS C25 H35 N3 O4 RESIDUE RST 23 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 HN31 HN32 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET RST 23 HETNAM RST RISTOSAMINE FORMUL RST C6 H13 N1 O3 RESIDUE RSV 26 CONECT C4 3 C5 N12 C3 CONECT C5 3 C4 C6 C15 CONECT C6 3 C5 C1 H6 CONECT C7 3 C8 C10 C1 CONECT C8 3 C7 C11 H8 CONECT C10 3 C7 S9 H10 CONECT N12 2 C4 C13 CONECT C13 3 N12 C14 N16 CONECT C15 3 C5 C14 H15 CONECT C14 3 C13 C15 H14 CONECT N16 3 C13 HN16 HN1A CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C7 C2 CONECT C11 3 C8 S9 H11 CONECT S9 2 C10 C11 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H11 1 C11 END HET RSV 26 HETNAM RSV 6-(thiophen-3-yl)quinolin-2-amine FORMUL RSV C13 H10 N2 S1 RESIDUE RSW 50 CONECT O 1 C11 CONECT CL 1 RU CONECT C1 3 N2 C9 C20 CONECT N2 3 RU C1 C3 CONECT O2 1 C13 CONECT C3 3 N2 C4 C8 CONECT O3 1 C28 CONECT C4 3 C3 C5 H4 CONECT O4 2 C28 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C9 CONECT C9 3 C1 C8 C10 CONECT C10 3 C9 C11 C14 CONECT C11 3 O C10 N12 CONECT N12 3 C11 C13 HN12 CONECT C13 3 O2 N12 C14 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 H18 CONECT N19 3 RU C18 C20 CONECT C20 3 C1 C15 N19 CONECT C21 4 C17 H121 H221 H321 CONECT C22 4 RU C23 C27 C28 CONECT C23 4 RU C22 C24 H23 CONECT C24 4 RU C23 C25 H24 CONECT C25 4 RU C24 C26 H25 CONECT C26 4 RU C25 C27 H26 CONECT C27 4 RU C22 C26 H27 CONECT C28 3 O3 O4 C22 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN12 1 N12 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H321 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HO4 1 O4 END HET RSW 50 HETNAM RSW [(1,2,3,4,5,6-eta)-(1S,2R,3R,4R,5S,6S)-1-carboxycyclohe HETNAM 2 RSW xane-1,2,3,4,5,6-hexayl](chloro)(3-methyl-5,7-dioxo-6,7 HETNAM 3 RSW -dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ide- HETNAM 4 RSW kappa~2~N~1~,N~12~)ruthenium(1+) FORMUL RSW C25 H16 Cl1 N3 O4 Ru1 1+ RESIDUE RSX 34 CONECT O1 1 P1 CONECT P1 4 O1 O3 O2 C3 CONECT O3 2 P1 HO3 CONECT O2 2 P1 HO2 CONECT C3 4 P1 P2 C4 C2 CONECT P2 4 C3 O5 O4 O6 CONECT O5 2 P2 HO5 CONECT O4 1 P2 CONECT O6 2 P2 HO6 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C1 N1 H5 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C5 C2 C9 H1 CONECT C9 4 C1 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 N1 H7 H7A CONECT N1 3 C5 C7 HN1 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN1 1 N1 END HET RSX 34 HETNAM RSX (4aS,7aR)-octahydro-1H-cyclopenta[b]pyridine-6,6-diylbi HETNAM 2 RSX s(phosphonic acid) FORMUL RSX C8 H17 N1 O6 P2 RESIDUE RSY 87 CONECT C39 3 C37 C40 N44 CONECT C43 3 C42 N44 H43 CONECT C42 3 C43 C41 H42 CONECT C37 3 C39 O38 N36 CONECT C41 3 C42 C40 H41 CONECT C40 3 C39 C41 H40 CONECT O38 1 C37 CONECT N44 2 C39 C43 CONECT N36 3 C37 C32 HN36 CONECT C32 4 N36 C33 C30 H32 CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 4 C33 H35 H35A H35B CONECT C30 3 C32 O31 N29 CONECT O31 1 C30 CONECT N29 3 C30 C21 HN29 CONECT C21 4 N29 C22 C19 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 3 C22 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C24 3 C23 C25 H24 CONECT C27 3 C28 C26 H27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 C25 H26 CONECT C19 4 C21 O20 C18 H19 CONECT O20 2 C19 HO20 CONECT C18 4 C19 C16 H18 H18A CONECT C16 3 C18 O17 N15 CONECT O17 1 C16 CONECT C10 3 O11 C12 N09 CONECT N15 3 C16 C12 HN15 CONECT O11 1 C10 CONECT CL14 1 C13 CONECT C12 4 C10 N15 C13 H12 CONECT C13 4 CL14 C12 H13 H13A CONECT N09 3 C10 C05 HN09 CONECT C05 4 N09 C06 C04 H05 CONECT C06 3 C05 O07 N08 CONECT O07 1 C06 CONECT C04 4 C05 C02 H04 H04A CONECT C02 4 C04 C01 C03 H02 CONECT C01 4 C02 H01 H01A H01B CONECT C03 4 C02 H03 H03A H03B CONECT N08 3 C06 HN08 HN0A CONECT H43 1 C43 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H40 1 C40 CONECT HN36 1 N36 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT HN29 1 N29 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H28 1 C28 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H19 1 C19 CONECT HO20 1 O20 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN15 1 N15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN09 1 N09 CONECT H05 1 C05 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H02 1 C02 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H03B 1 C03 CONECT HN08 1 N08 CONECT HN0A 1 N08 END HET RSY 87 HETNAM RSY N-[(2R)-1-{[(2S,3S)-5-{[(2R)-1-{[(2S)-1-amino-4-methyl- HETNAM 2 RSY 1-oxopentan-2-yl]amino}-3-chloro-1-oxopropan-2-yl]amino HETNAM 3 RSY }-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1 HETNAM 4 RSY -oxobutan-2-yl]pyridine-2-carboxamide FORMUL RSY C31 H43 Cl1 N6 O6 RESIDUE RSZ 83 CONECT C10 3 C12 C09 N05 CONECT C06 3 C07 N05 H06 CONECT C07 3 C06 C08 H07 CONECT C12 3 C10 O40 N01 CONECT C08 3 C07 C09 H08 CONECT C09 3 C10 C08 H09 CONECT O40 1 C12 CONECT N05 2 C10 C06 CONECT N01 3 C12 C15 HN01 CONECT C15 4 N01 C16 C17 H15 CONECT C16 3 C15 O41 N02 CONECT O41 1 C16 CONECT C17 4 C15 C18 C19 H17 CONECT C18 4 C17 H18 H18A H18B CONECT C19 4 C17 H19 H19A H19B CONECT N02 3 C16 C22 HN02 CONECT C22 4 N02 C24 C23 H22 CONECT C24 4 C22 C25 H24 H24A CONECT C25 3 C24 C11 C21 CONECT C11 3 C25 C13 H11 CONECT C21 3 C25 C20 H21 CONECT C13 3 C11 C14 H13 CONECT C20 3 C21 C14 H20 CONECT C14 3 C13 C20 H14 CONECT C23 4 C22 O42 C26 H23 CONECT O42 2 C23 HO42 CONECT C26 4 C23 C28 H26 H26A CONECT C28 3 C26 O43 N04 CONECT O43 1 C28 CONECT N04 3 C28 C31 HN04 CONECT C31 4 N04 C32 C33 H31 CONECT C32 3 C31 O44 N03 CONECT O44 1 C32 CONECT C33 4 C31 C34 H33 H33A CONECT C34 3 C33 C27 C36 CONECT C27 3 C34 C29 H27 CONECT C36 3 C34 C35 H36 CONECT C29 3 C27 C30 H29 CONECT C35 3 C36 C30 H35 CONECT C30 3 C29 C35 H30 CONECT N03 3 C32 C37 HN03 CONECT C37 4 N03 C38 H37 H37A CONECT C38 2 C37 C39 CONECT C39 2 C38 H39 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT HN01 1 N01 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HN02 1 N02 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H14 1 C14 CONECT H23 1 C23 CONECT HO42 1 O42 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN04 1 N04 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H27 1 C27 CONECT H36 1 C36 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H30 1 C30 CONECT HN03 1 N03 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 END HET RSZ 83 HETNAM RSZ N-[(2S)-1-{[(2S,3S)-3-hydroxy-5-oxo-5-{[(2R)-1-oxo-3-ph HETNAM 2 RSZ enyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenyl HETNAM 3 RSZ pentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2- HETNAM 4 RSZ carboxamide FORMUL RSZ C34 H39 N5 O5 RESIDUE RT 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET RT 37 HETNAM RT RIBOSYLTHYMINE-5'-MONOPHOSPHATE FORMUL RT C10 H15 N2 O9 P1 RESIDUE RT0 33 CONECT F35 1 C32 CONECT C32 3 F35 C31 C33 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C29 H34 CONECT C29 3 C30 C34 C27 CONECT C27 3 C29 N26 C28 CONECT N26 2 C27 N25 CONECT N25 2 N26 N24 CONECT C28 3 C27 N24 H28 CONECT N24 3 N25 C28 C22 CONECT C22 4 N24 C21 C23 H22 CONECT C21 4 C22 N9 H211 H212 CONECT C23 4 C22 C8 H231 H232 CONECT C8 4 C23 C6 N9 H8 CONECT C6 3 C8 O7 OXT CONECT O7 1 C6 CONECT N9 3 C21 C8 H1 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H28 1 C28 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H8 1 C8 CONECT H1 1 N9 CONECT OXT 2 C6 HXT CONECT HXT 1 OXT END HET RT0 33 HETNAM RT0 (2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrol HETNAM 2 RT0 idine-2-carboxylic acid FORMUL RT0 C13 H13 F1 N4 O2 RESIDUE RT1 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H6 H7 CONECT C8 4 C7 P1 N H8 CONECT P1 4 C8 O1 O2 C9 CONECT O1 2 P1 H10 CONECT O2 1 P1 CONECT N 3 C8 HN2 H2 CONECT C9 4 P1 CA H11 H12 CONECT CA 4 C9 C11 C H13 CONECT C11 4 CA H14 H15 H16 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 C1 CONECT H9 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN2 1 N CONECT H10 1 O1 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 CA CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET RT1 36 HETNAM RT1 (2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosph HETNAM 2 RT1 oryl]-2-methylpropanoic acid FORMUL RT1 C12 H18 N1 O4 P1 RESIDUE RT3 49 CONECT O30 1 S23 CONECT S23 4 O30 O26 N29 C19 CONECT O26 1 S23 CONECT N29 3 S23 H129 H229 CONECT C19 3 S23 C20 C18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 CL22 C16 CONECT CL22 1 C21 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C21 C17 N15 CONECT N15 3 C16 C14 HN15 CONECT C14 3 N15 O29 C13 CONECT O29 1 C14 CONECT C13 4 C14 S12 H113 H213 CONECT S12 2 C13 C11 CONECT C11 3 S12 O28 N2 CONECT O28 1 C11 CONECT N2 3 C11 C1 C3 CONECT C1 4 N2 C6 H11 H21 CONECT C3 3 N2 C7 C4 CONECT C7 3 C3 C8 H7 CONECT C4 3 C3 C5 C10 CONECT C5 4 C4 C6 H15 H25 CONECT C6 4 C1 C5 H16 H26 CONECT C10 3 C4 C9 H10 CONECT C9 3 C10 C27 C8 CONECT C27 4 C9 H127 H227 H327 CONECT C8 3 C7 C9 H8 CONECT H129 1 N29 CONECT H229 1 N29 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HN15 1 N15 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H7 1 C7 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H10 1 C10 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H327 1 C27 CONECT H8 1 C8 END HET RT3 49 HETSYN RT3 S-(2-{[4-(aminosulfonyl)-2-chlorophenyl]amino}-2-oxoeth HETSYN 2 RT3 yl) 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate HETNAM RT3 S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6- HETNAM 2 RT3 methyl-3,4-dihydroquinoline-1(2H)-carbothioate FORMUL RT3 C19 H20 Cl1 N3 O4 S2 RESIDUE RT7 46 CONECT CL30 1 C4 CONECT C4 3 CL30 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL29 C1 CONECT CL29 1 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C10 C1 CONECT C10 4 C6 C9 H110 H210 CONECT C9 4 C10 C8 H19 H29 CONECT C8 4 C9 N7 H18 H28 CONECT N7 3 C8 C1 C11 CONECT C1 3 C2 C6 N7 CONECT C11 3 N7 O22 S12 CONECT O22 1 C11 CONECT S12 2 C11 C13 CONECT C13 4 S12 C14 H113 H213 CONECT C14 3 C13 O23 N15 CONECT O23 1 C14 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 CL24 C18 CONECT CL24 1 C17 CONECT C18 3 C17 C19 H18A CONECT C19 3 C18 S25 C20 CONECT S25 4 C19 N28 O27 O26 CONECT N28 3 S25 H128 H228 CONECT O27 1 S25 CONECT O26 1 S25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H110 1 C10 CONECT H210 1 C10 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H113 1 C13 CONECT H213 1 C13 CONECT HN15 1 N15 CONECT H18A 1 C18 CONECT H128 1 N28 CONECT H228 1 N28 CONECT H20 1 C20 CONECT H21 1 C21 END HET RT7 46 HETSYN RT7 S-(2-{[4-(aminosulfonyl)-2-chlorophenyl]amino}-2-oxoeth HETSYN 2 RT7 yl) 6,8-dichloro-3,4-dihydroquinoline-1(2H)-carbothioat HETSYN 3 RT7 e HETNAM RT7 S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6, HETNAM 2 RT7 8-dichloro-3,4-dihydroquinoline-1(2H)-carbothioate FORMUL RT7 C18 H16 Cl3 N3 O4 S2 RESIDUE RT8 58 CONECT O2 1 C6 CONECT C6 3 O2 N2 C7 CONECT N2 3 C6 C5 H2 CONECT C5 3 N2 C4 C1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N1 H3 CONECT N1 2 C3 C2 CONECT C2 3 N1 C1 HA CONECT C1 3 C5 C2 H1 CONECT C7 4 C6 N3 C16 H7 CONECT N3 3 C7 C8 HB CONECT C8 3 N3 O1 C9 CONECT O1 1 C8 CONECT C9 4 C8 C15 C10 H9 CONECT C15 4 C9 C14 H151 H152 CONECT C14 4 C15 C12 H141 H142 CONECT C12 4 C14 C13 C11 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C9 C11 H101 H102 CONECT C16 4 C7 C17 H161 H162 CONECT C17 3 C16 C20 C18 CONECT C20 3 C17 C21 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C19 H24 CONECT C19 3 C20 C24 N4 CONECT N4 3 C19 C18 HC CONECT C18 3 C17 N4 H18 CONECT H2 1 N2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HA 1 C2 CONECT HB 1 N3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HC 1 N4 END HET RT8 58 HETNAM RT8 NALPHA-[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]-N-PYRIDIN-4 HETNAM 2 RT8 -YL-D-TRYPTOPHANAMIDE FORMUL RT8 C24 H28 N4 O2 RESIDUE RTA 73 CONECT N2 3 RU C7 C11 CONECT N3 3 RU C12 C16 CONECT N4 3 RU C17 C21 CONECT N5 3 RU C22 C23 CONECT N6 3 RU C27 C28 CONECT C7 4 N2 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 4 N2 C10 C21 H111 CONECT C12 4 N3 C13 C22 H112 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N3 C15 C27 H116 CONECT C17 4 N4 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 N4 C11 C20 H221 CONECT C22 4 N5 C12 C26 H222 CONECT C23 4 N5 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C22 C25 H261 H262 CONECT C27 4 N6 C16 C31 H227 CONECT C28 4 N6 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C27 C30 H311 H312 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H116 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C21 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H227 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 END HET RTA 73 HETNAM RTA (2,2':6',2''-TERPYRIDINE)-(2,2''-BIPYRIDINE) RUTHENIUM HETNAM 2 RTA (II) FORMUL RTA C25 H42 N5 Ru1 2+ RESIDUE RTB 52 CONECT N2 3 RU C7 C11 CONECT N3 3 RU C12 C16 CONECT N4 3 RU C17 C21 CONECT N5 3 RU C22 C23 CONECT N6 3 RU C27 C28 CONECT C7 3 N2 C8 H71 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 C33 CONECT C11 3 N2 C10 C21 CONECT C12 3 N3 C13 C22 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 N3 C15 C27 CONECT C17 3 N4 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 C32 CONECT C21 3 N4 C11 C20 CONECT C22 3 N5 C12 C26 CONECT C23 3 N5 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C22 C25 H261 CONECT C27 3 N6 C16 C31 CONECT C28 3 N6 C29 H281 CONECT C29 3 C28 C30 H291 CONECT C30 3 C29 C31 H301 CONECT C31 3 C27 C30 H311 CONECT C32 3 C20 C33 H321 CONECT C33 3 C10 C32 H331 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 END HET RTB 52 HETNAM RTB (2,2':6',2'-TERPYRIDINE)-(1,10-PHENANTHROLINE) RUTHENIU HETNAM 2 RTB M (II) FORMUL RTB C27 H19 N5 Ru1 2+ RESIDUE RTC 7 CONECT RE 3 C1 C2 C3 CONECT O1 1 C1 CONECT O2 1 C2 CONECT O3 1 C3 CONECT C1 2 RE O1 CONECT C2 2 RE O2 CONECT C3 2 RE O3 END HET RTC 7 HETNAM RTC RHENIUM (I) TRICARBONYL FORMUL RTC C3 O3 Re1 RESIDUE RTD 19 CONECT O1 1 C CONECT C 3 O1 O2 CA CONECT O2 2 C H1 CONECT CA 4 C S1 CB HA CONECT S1 2 CA H2 CONECT CB 3 CA CG1 CG2 CONECT CG1 3 CB CD1 HG1 CONECT CD1 3 CG1 CE HD1 CONECT CE 3 CD1 CD2 HE CONECT CD2 3 CE CG2 HD2 CONECT CG2 3 CB CD2 HG2 CONECT H1 1 O2 CONECT HA 1 CA CONECT H2 1 S1 CONECT HG1 1 CG1 CONECT HD1 1 CD1 CONECT HE 1 CE CONECT HD2 1 CD2 CONECT HG2 1 CG2 END HET RTD 19 HETSYN RTD alpha-mercaptophenylacetic acid, R-thiomandelic acid HETNAM RTD (2R)-phenyl(sulfanyl)ethanoic acid FORMUL RTD C8 H8 O2 S1 RESIDUE RTH 43 CONECT C4 3 C5 C1 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N7 C3 CONECT C8 3 C9 N17 N7 CONECT C10 3 C5 C9 H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C20 4 C21 C22 C23 C19 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 H22 H22A H22B CONECT C23 4 C20 H23 H23A H23B CONECT C19 2 C20 C18 CONECT C18 2 C19 C12 CONECT C12 3 C13 C18 C11 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C11 H16 CONECT C11 3 C12 C16 C1 CONECT C1 3 C4 C11 C2 CONECT C9 3 C8 C10 H9 CONECT N17 3 C8 HN17 HN1A CONECT N7 2 C6 C8 CONECT C3 3 C6 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H9 1 C9 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H3 1 C3 CONECT H2 1 C2 END HET RTH 43 HETNAM RTH 6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine FORMUL RTH C21 H20 N2 RESIDUE RTK 27 CONECT O7 1 P5 CONECT P5 4 O7 O4 C6 H5 CONECT O4 2 P5 H4 CONECT C6 4 P5 C3 H61C H62C CONECT C3 4 C6 C2 H31C H32C CONECT C2 4 C3 N1 H21C H22C CONECT N1 4 C2 C28 C9 C8 CONECT C28 4 N1 H281 H282 H283 CONECT C9 4 N1 H91C H92C H93C CONECT C8 4 N1 H81C H82C H83C CONECT H4 1 O4 CONECT H5 1 P5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 END HET RTK 27 HETNAM RTK trimethyl(3-oxidanylphosphonoylpropyl)azanium FORMUL RTK C6 H17 N1 O2 P1 1+ RESIDUE RTL 51 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 O1 H151 H152 CONECT O1 2 C15 HO1 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO1 1 O1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET RTL 51 HETNAM RTL RETINOL FORMUL RTL C20 H30 O1 RESIDUE RTM 48 CONECT N1 2 C6 C7 CONECT N3 3 C13 C14 C12 CONECT C4 3 C5 C1 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 N1 C5 C3 CONECT C7 3 N1 C8 N2 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 C11 H10 H10A CONECT C13 4 N3 H13 H13A H13B CONECT C15 4 C16 C14 H15 H15A CONECT C17 4 C16 C18 H17 H17A CONECT C16 4 C15 C17 H16 H16A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C14 H19 H19A CONECT C14 4 N3 C15 C19 H14 CONECT C12 3 N3 O1 C11 CONECT O1 1 C12 CONECT C11 4 C10 C12 H11 H11A CONECT C9 3 C5 C8 H9 CONECT C1 3 C4 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C6 C2 H3 CONECT N2 3 C7 HN2 HN2A CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT HN2A 1 N2 END HET RTM 48 HETNAM RTM 3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanami HETNAM 2 RTM de FORMUL RTM C19 H25 N3 O1 RESIDUE RTN 58 CONECT C4 3 C5 N7 C3 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C1 H6 CONECT C8 3 C9 N7 N28 CONECT C10 3 C5 C9 H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C17 4 C16 H17 H17A H17B CONECT C20 3 N21 O29 C19 CONECT C22 4 C23 C27 N21 H22 CONECT C24 4 C23 C25 H24 H24A CONECT C26 4 C25 C27 H26 H26A CONECT C23 4 C22 C24 H23 H23A CONECT C25 4 C24 C26 H25 H25A CONECT C27 4 C22 C26 H27 H27A CONECT N21 3 C20 C22 HN21 CONECT O29 1 C20 CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C19 C9 H18 H18A CONECT C9 3 C8 C10 C18 CONECT N7 2 C4 C8 CONECT N28 3 C8 HN28 HN2A CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C11 CONECT C11 3 C1 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 C11 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN21 1 N21 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H14 1 C14 END HET RTN 58 HETNAM RTN 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-cyclohexy HETNAM 2 RTN lpropanamide FORMUL RTN C25 H29 N3 O1 RESIDUE RTP 44 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' N2 C5 CONECT N2 2 N1 C3 CONECT N3 3 C6 HN31 HN32 CONECT C6 3 N3 O3 C3 CONECT O3 1 C6 CONECT C3 3 N2 C6 N4 CONECT N4 2 C3 C5 CONECT C5 3 N1 N4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET RTP 44 HETNAM RTP RIBAVIRIN TRIPHOSPHATE FORMUL RTP C8 H15 N4 O14 P3 RESIDUE RTR 49 CONECT N29 2 C28 H29 CONECT C28 3 N29 N30 C27 CONECT N30 3 C28 H301 H302 CONECT C27 3 C28 C26 C25 CONECT C26 3 C27 C24 H26 CONECT C24 3 C26 C22 H24 CONECT C22 3 C24 C23 C21 CONECT C23 3 C22 C25 H23 CONECT C25 3 C27 C23 H25 CONECT C21 4 C22 N19 H211 H212 CONECT N19 3 C21 C16 C17 CONECT C16 3 N19 O20 C12 CONECT O20 1 C16 CONECT C12 4 C16 N7 H121 H122 CONECT N7 3 C12 C13 S4 CONECT C13 4 N7 C17 H131 H132 CONECT C17 4 N19 C13 H171 H172 CONECT S4 4 N7 O8 O9 C1 CONECT O8 1 S4 CONECT O9 1 S4 CONECT C1 3 S4 C3 S2 CONECT C3 3 C1 C6 H3 CONECT C6 3 C3 C5 C11 CONECT C5 3 C6 S2 C10 CONECT S2 2 C1 C5 CONECT C10 3 C5 C14 H10 CONECT C14 3 C10 CL C15 CONECT CL 1 C14 CONECT C15 3 C14 C11 H15 CONECT C11 3 C6 C15 H11 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H3 1 C3 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H11 1 C11 END HET RTR 49 HETNAM RTR 4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPER HETNAM 2 RTR AZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE FORMUL RTR C20 H19 Cl1 N4 O3 S2 RESIDUE RTX 49 CONECT C39 4 C36 H1 H2 H3 CONECT C36 4 C39 N33 H4 H5 CONECT N33 3 C36 C37 C30 CONECT C37 4 N33 C45 H7 H8 CONECT C45 4 C37 H9 H10 H11 CONECT C30 4 N33 C27 H12 H13 CONECT C27 4 C30 C24 H14 H15 CONECT C24 4 C27 C1 H16 H17 CONECT C1 4 C24 N2 H18 H19 CONECT N2 3 C1 C11 C3 CONECT C11 3 N2 C12 C10 CONECT C12 3 C11 C13 H20 CONECT C13 3 C12 CL1 C14 CONECT CL1 1 C13 CONECT C14 3 C13 C15 H21 CONECT C15 3 C14 C10 H22 CONECT C10 3 C11 C15 O9 CONECT O9 2 C10 C8 CONECT C8 3 O9 C3 C7 CONECT C3 3 N2 C8 C4 CONECT C4 3 C3 C5 H23 CONECT C5 3 C4 C6 H24 CONECT C6 3 C5 C7 H25 CONECT C7 3 C8 C6 H26 CONECT H1 1 C39 CONECT H2 1 C39 CONECT H3 1 C39 CONECT H4 1 C36 CONECT H5 1 C36 CONECT H7 1 C37 CONECT H8 1 C37 CONECT H9 1 C45 CONECT H10 1 C45 CONECT H11 1 C45 CONECT H12 1 C30 CONECT H13 1 C30 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C12 CONECT H21 1 C14 CONECT H22 1 C15 CONECT H23 1 C4 CONECT H24 1 C5 CONECT H25 1 C6 CONECT H26 1 C7 END HET RTX 49 HETSYN RTX 10-DEBC HETNAM RTX 4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-am HETNAM 2 RTX ine FORMUL RTX C20 H25 Cl1 N2 O1 RESIDUE RTY 40 CONECT C 4 O C6 CA H CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT C1 4 C4 OH H1 H1A CONECT O1 1 C2 CONECT C2 3 O1 C3 O2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C1 C3 H4 H4A CONECT C6 4 C BR1 H6 H6A CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT OH 2 C1 CZ CONECT CZ 3 OH CE1 CE2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT H 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT H1 1 C1 CONECT H1A 1 C1 CONECT O2 2 C2 H20 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT BR1 1 C6 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT H20 1 O2 END HET RTY 40 HETNAM RTY 4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}bu HETNAM 2 RTY tanoic acid FORMUL RTY C14 H20 Br1 N1 O4 RESIDUE RTZ 51 CONECT CAA 4 NAV HAA HAAA HAAB CONECT CAB 4 SAX HAB HABA HABB CONECT CAC 3 CAD CAH HAC CONECT CAD 3 CAC CAI HAD CONECT CAE 4 CAF CAG HAE HAEA CONECT CAF 4 CAE CAM HAF HAFA CONECT CAG 4 CAE CAP HAG HAGA CONECT CAH 3 CAC CAR HAH CONECT CAI 3 CAD CAT HAI CONECT CAJ 3 CAK CAQ HAJ CONECT CAK 3 CAJ CAU HAK CONECT CAL 4 CAN CAP HAL HALA CONECT CAM 4 CAF NAV HAM HAMA CONECT CAN 4 CAL NAW HAN HANA CONECT CAO 3 CAQ CAS HAO CONECT CAP 4 CAG CAL NAV HAP CONECT CAQ 3 CAJ CAO SAX CONECT CAR 3 CAH CAT NAW CONECT CAS 3 CAO CAU NAW CONECT CAT 3 CAI CAR SAY CONECT CAU 3 CAK CAS SAY CONECT NAV 3 CAA CAM CAP CONECT NAW 3 CAN CAR CAS CONECT SAX 2 CAB CAQ CONECT SAY 2 CAT CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP END HET RTZ 51 HETNAM RTZ 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulf HETNAM 2 RTZ anyl)-10H-phenothiazine FORMUL RTZ C21 H26 N2 S2 RESIDUE RU 1 END HET RU 1 HETNAM RU RUTHENIUM ION FORMUL RU Ru1 3+ RESIDUE RU0 32 CONECT C1 3 O1 O11 C6 CONECT O1 2 C1 RU1 CONECT C2 3 O2 C20 O22 CONECT O2 2 C2 RU2 CONECT C3 3 O3 C30 O33 CONECT O3 2 RU2 C3 CONECT O11 2 C1 RU2 CONECT C20 4 C2 H20 H20A H9 CONECT O22 2 RU1 C2 CONECT C30 4 C3 H30 H30A H12 CONECT O33 2 RU1 C3 CONECT C6 4 C1 H1 H2 H3 CONECT O7 2 RU1 C7 CONECT O8 2 RU2 C7 CONECT C7 3 O7 O8 C8 CONECT C8 4 C7 H4 H5 H6 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H9 1 C20 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H12 1 C30 CONECT CL1 1 RU2 CONECT CL2 1 RU1 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C8 END HET RU0 32 HETNAM RU0 Tetrakis(acetato)chloridodiruthenium(II,III) FORMUL RU0 C8 H12 Cl2 O8 Ru2 RESIDUE RU1 5 CONECT O1 1 C1 CONECT C1 2 O1 RU CONECT RU 2 C1 C2 CONECT C2 2 RU O2 CONECT O2 1 C2 END HET RU1 5 HETNAM RU1 bis(oxidaniumylidynemethyl)ruthenium(2+) FORMUL RU1 C2 O2 Ru1 4+ RESIDUE RU5 40 CONECT C1 3 N1 C2 OAB CONECT N1 3 C1 HN1 HN1A CONECT O1 2 C12 C15 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT N3 3 C4 C5 HN3 CONECT C4 3 C3 N3 C6 CONECT N4 2 C5 C6 CONECT C5 3 N3 N4 C9 CONECT C6 3 C4 N4 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 H8 CONECT C9 3 C5 C10 C14 CONECT CLA 1 C18 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 O1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 CLA C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT OAB 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET RU5 40 HETNAM RU5 2-[4-(4-CHLOROPHENOXY)PHENYL]-1H-BENZIMIDAZOLE-6-CARBOX HETNAM 2 RU5 AMIDE FORMUL RU5 C20 H14 Cl1 N3 O2 RESIDUE RU6 150 CONECT O9 2 C22 C26 CONECT O7 2 C5 C22 CONECT O8 2 C23 HO8 CONECT O2 2 C1 C13 CONECT O1 1 C1 CONECT O12 1 C39 CONECT O13 2 C39 C12 CONECT O10 2 C6 C38 CONECT O11 1 C9 CONECT O3 2 C3 C14 CONECT O5 2 C16 C20 CONECT O6 2 C17 HO6 CONECT O4 2 C14 C18 CONECT N1 3 C24 C28 C29 CONECT N2 3 C11 C39 C40 CONECT N3 3 C43 C44 C51 CONECT N4 2 C44 C45 CONECT N5 2 C49 C50 CONECT C1 3 O2 O1 C2 CONECT C2 4 C1 C30 C3 H2 CONECT C30 4 C2 H301 H302 H303 CONECT C4 4 C31 C5 C3 H4 CONECT C31 4 C4 H311 H312 H313 CONECT C5 4 O7 C4 C6 H5 CONECT C22 4 O9 O7 C23 H22 CONECT C23 4 O8 C22 C24 H23 CONECT C24 4 N1 C23 C25 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 O9 C25 C27 H26 CONECT C27 4 C26 H271 H272 H273 CONECT C28 4 N1 H281 H282 H283 CONECT C29 4 N1 H291 H292 H293 CONECT C6 4 O10 C5 C32 C7 CONECT C32 4 C6 H321 H322 H323 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C33 C9 H8 CONECT C33 4 C8 H331 H332 H333 CONECT C9 3 O11 C8 C10 CONECT C10 4 C9 C11 C34 H10 CONECT C11 4 N2 C10 C12 H11 CONECT C39 3 O12 O13 N2 CONECT C13 4 O2 C12 C36 H13 CONECT C12 4 O13 C11 C13 C35 CONECT C35 4 C12 H351 H352 H353 CONECT C38 4 O10 H381 H382 H383 CONECT C40 4 N2 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 N3 C42 H431 H432 CONECT C44 3 N3 N4 H44 CONECT C45 3 N4 C46 C51 CONECT C46 3 C45 C47 C50 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 N5 C48 H49 CONECT C50 3 N5 C46 H50 CONECT C51 3 N3 C45 H51 CONECT C34 4 C10 H341 H342 H343 CONECT C36 4 C13 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT C3 4 O3 C2 C4 H3 CONECT C14 4 O3 O4 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 O5 C15 C19 C17 CONECT C20 4 O5 H201 H202 H203 CONECT C19 4 C16 H191 H192 H193 CONECT C17 4 O6 C16 C18 H17 CONECT C18 4 O4 C17 C21 H18 CONECT C21 4 C18 H211 H212 H213 CONECT HO8 1 O8 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H4 1 C4 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H5 1 C5 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 C44 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET RU6 150 HETSYN RU6 (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-D HETSYN 2 RU6 IMETHYLAMINO-3-HYDROXY-6-METHYL-OXAN-2-YL]OXY-13-ETHYL- HETSYN 3 RU6 9-[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYL-OXAN- HETSYN 4 RU6 2-YL]OXY-6-METHOXY-2,4,6,8,10,14-HEXAMETHYL-17-[4-(4-PY HETSYN 5 RU6 RIDIN-3-YLIMIDAZOL-1-YL)BUTYL]-12,15-DIOXA-17-AZABICYCL HETSYN 6 RU6 O[12.3.0]HEPTADECANE-3,11,16-TRIONE HETNAM RU6 (3AS,4R,7R,8S,9S,10R,11R,13R,15R,15AR)-4-ETHYL-11-METHO HETNAM 2 RU6 XY-3A,7,9,11,13,15-HEXAMETHYL-2,6,14-TRIOXO-1-[4-(4-PYR HETNAM 3 RU6 IDIN-3-YL-1H-IMIDAZOL-1-YL)BUTYL]-10-{[3,4,6-TRIDEOXY-3 HETNAM 4 RU6 -(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}TETRADEC HETNAM 5 RU6 AHYDRO-2H-OXACYCLOTETRADECINO[4,3-D][1,3]OXAZOL-8-YL 2, HETNAM 6 RU6 6-DIDEOXY-3-C-METHYL-3-O-METHYL-ALPHA-L-RIBO-HEXOPYRANO HETNAM 7 RU6 SIDE FORMUL RU6 C51 H81 N5 O13 RESIDUE RU7 27 CONECT C10 4 C8 H101 H102 H103 CONECT C8 4 C10 C9 C4 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C4 4 C8 C5 C3 RU1 CONECT C5 4 C4 C6 RU1 H5 CONECT C6 4 C5 C1 RU1 H6 CONECT C3 4 C4 C2 RU1 H3 CONECT C2 4 C3 C1 RU1 H2 CONECT C1 4 C6 C2 C7 RU1 CONECT C7 4 C1 H71 H72 H73 CONECT CL1 1 RU1 CONECT CL2 1 RU1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET RU7 27 HETNAM RU7 PARA-CYMENE RUTHENIUM CHLORIDE FORMUL RU7 C10 H14 Cl2 Ru1 RESIDUE RU8 70 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 C11 CONECT C03 3 C02 C05 H03 CONECT C05 3 C03 C21 N46 CONECT C06 3 C01 C08 H06 CONECT C08 3 C06 N10 H08 CONECT N10 3 C08 C11 RU1 CONECT C11 3 C02 N10 C14 CONECT N13 3 RU1 C14 C15 CONECT C14 3 C11 N13 C21 CONECT C15 3 N13 C17 H15 CONECT C17 3 C15 C19 H17 CONECT C19 3 C17 C21 H19 CONECT C21 3 C05 C14 C19 CONECT N22 3 RU1 C23 C27 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N22 C26 C28 CONECT C28 3 C27 C29 N33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 N33 H32 CONECT N33 3 RU1 C28 C32 CONECT N34 3 RU1 C35 C39 CONECT C35 3 N34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 N34 C38 C40 CONECT C40 3 C39 N41 C42 CONECT N41 3 RU1 C40 C45 CONECT C42 3 C40 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 N41 C44 H45 CONECT N46 3 C05 C47 HN46 CONECT C47 3 N46 O48 C49 CONECT O48 1 C47 CONECT C49 4 C47 I1 H49 H49A CONECT H01 1 C01 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT HN46 1 N46 CONECT I1 1 C49 CONECT H49 1 C49 CONECT H49A 1 C49 END HET RU8 70 HETNAM RU8 bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10- HETNAM 2 RU8 phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]rutheni HETNAM 3 RU8 um(2+) FORMUL RU8 C34 H26 I1 N7 O1 Ru1 2+ RESIDUE RU9 41 CONECT C1 3 N1 C2 OAB CONECT N1 3 C1 H11N H12N CONECT O1 2 C12 C15 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT N3 3 C4 C5 HA CONECT C4 3 C3 N3 C6 CONECT N4 2 C5 C6 CONECT C5 3 N3 N4 C9 CONECT C6 3 C4 N4 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 H8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 O1 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 OAC CONECT C20 3 C15 C19 H20 CONECT OAB 1 C1 CONECT OAC 2 C19 HAC CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H3 1 C3 CONECT H8 1 C8 CONECT HA 1 N3 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HAC 1 OAC END HET RU9 41 HETNAM RU9 2-(4-(3-HYDROXYPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-5-C HETNAM 2 RU9 ARBOXAMIDE FORMUL RU9 C20 H15 N3 O3 RESIDUE RUA 95 CONECT C38 4 C17 H381 H382 H383 CONECT C17 3 C38 C18 C16 CONECT C18 4 C17 C19 H18 H181 CONECT C19 4 C18 N14 C20 H119 CONECT C16 3 C17 C15 H16 CONECT C15 4 C16 N14 H15 H151 CONECT N14 3 C19 C15 RU CONECT N25 3 RU C24 C20 CONECT C24 4 N25 C23 H24 H241 CONECT C23 4 C24 C22 H23 H231 CONECT C20 4 C19 N25 C21 H220 CONECT C21 4 C20 C22 H21 H211 CONECT C22 4 C23 C21 C39 H222 CONECT C39 4 C22 H391 H392 H393 CONECT N2 3 RU C3 C7 CONECT C3 4 N2 C4 H3 H31 CONECT C4 4 C3 C5 H4 H41 CONECT C5 4 C4 C6 H5 H51 CONECT C7 4 N2 C6 C8 H77 CONECT C6 4 C5 C7 H6 H61 CONECT C8 4 C7 C9 N13 H88 CONECT C9 4 C8 C10 H9 H91 CONECT C10 4 C9 C11 H10 H101 CONECT C11 4 C10 C12 H11 H111 CONECT C12 4 C11 N13 H12 H121 CONECT N13 3 RU C8 C12 CONECT N26 3 RU C27 C31 CONECT C27 4 N26 C28 H27 H271 CONECT C28 4 C27 C29 H28 H281 CONECT C29 4 C28 C30 H29 H291 CONECT C31 4 N26 C30 C32 H331 CONECT C30 4 C29 C31 H30 H301 CONECT C32 4 C31 C33 N37 H332 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H341 CONECT C35 4 C34 C36 H35 H351 CONECT C36 4 C35 N37 H36 H361 CONECT N37 3 RU C32 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H18 1 C18 CONECT H181 1 C18 CONECT H119 1 C19 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H151 1 C15 CONECT H24 1 C24 CONECT H241 1 C24 CONECT H23 1 C23 CONECT H231 1 C23 CONECT H220 1 C20 CONECT H21 1 C21 CONECT H211 1 C21 CONECT H222 1 C22 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H3 1 C3 CONECT H31 1 C3 CONECT H4 1 C4 CONECT H41 1 C4 CONECT H5 1 C5 CONECT H51 1 C5 CONECT H77 1 C7 CONECT H6 1 C6 CONECT H61 1 C6 CONECT H88 1 C8 CONECT H9 1 C9 CONECT H91 1 C9 CONECT H10 1 C10 CONECT H101 1 C10 CONECT H11 1 C11 CONECT H111 1 C11 CONECT H12 1 C12 CONECT H121 1 C12 CONECT H27 1 C27 CONECT H271 1 C27 CONECT H28 1 C28 CONECT H281 1 C28 CONECT H29 1 C29 CONECT H291 1 C29 CONECT H331 1 C31 CONECT H30 1 C30 CONECT H301 1 C30 CONECT H332 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H341 1 C34 CONECT H35 1 C35 CONECT H351 1 C35 CONECT H36 1 C36 CONECT H361 1 C36 END HET RUA 95 HETNAM RUA (4'-METHYL-2,2'BIPYRIDINE)BIS(2,2'-BIPYRIDINE) FORMUL RUA C32 H56 N6 Ru1 RESIDUE RUB 30 CONECT C1 4 C2 O1 H11 H12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 P1 CONECT O2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P2 CONECT P1 4 O1 O1P O2P O3P CONECT P2 4 O5 O4P O5P O6P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET RUB 30 HETNAM RUB RIBULOSE-1,5-DIPHOSPHATE FORMUL RUB C5 H12 O11 P2 RESIDUE RUC 13 CONECT C29 4 RU11 C30 C28 H29 CONECT C30 4 RU11 C29 C31 H30 CONECT C31 4 RU11 C30 C26 H31 CONECT C26 4 RU11 C31 C27 H26 CONECT C27 4 RU11 C26 C28 H27 CONECT C28 4 RU11 C29 C27 H28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET RUC 13 HETNAM RUC (eta6-benzene)ruthenium FORMUL RUC C6 H6 Ru1 RESIDUE RUF 48 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C3 C26 CONECT C3 3 N2 N4 C21 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N12 CONECT N6 3 C5 C7 C11 CONECT C7 4 N6 C8 H7 H7A CONECT C8 4 C7 N9 H8 H8A CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H10 H10A CONECT C11 4 N6 C10 H11 H11A CONECT N12 3 C5 C13 C21 CONECT C13 4 N12 C14 H13 H13A CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 CL20 CONECT CL20 1 C19 CONECT C21 3 C3 N12 C22 CONECT C22 3 C21 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 C26 CONECT C25 4 N24 H25 H25A H25B CONECT C26 3 N2 N24 O27 CONECT O27 1 C26 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET RUF 48 HETNAM RUF 7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-di HETNAM 2 RUF hydro-1H-purine-2,6-dione FORMUL RUF C18 H21 Cl1 N6 O2 RESIDUE RUG 33 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 N1 H1 CONECT N1 3 C1 C7 N2 CONECT C7 3 N1 C8 H7 CONECT N2 2 N1 N3 CONECT N3 2 N2 C8 CONECT C8 3 C7 N3 C9 CONECT C9 4 C8 O9 H9 H9A CONECT O9 2 C9 HO9 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 END HET RUG 33 HETNAM RUG 1-beta-D-glucopyranosyl-4-(hydroxymethyl)-1H-1,2,3-tria HETNAM 2 RUG zole FORMUL RUG C9 H15 N3 O6 RESIDUE RUI 30 CONECT O 1 C2 CONECT C2 3 O N C CONECT N 3 C2 C4 H2 CONECT C4 3 N C3 H1 CONECT C3 3 C4 C1 RU CONECT C1 3 C3 C7 C CONECT C7 3 C1 N1 C8 CONECT N1 3 C7 C9 RU CONECT C9 3 N1 C11 H3 CONECT C11 3 C9 C10 H4 CONECT C10 3 C11 C8 H5 CONECT C8 3 C7 C10 C6 CONECT C6 3 C8 C5 H6 CONECT C5 3 C6 C H7 CONECT C 3 C2 C1 C5 CONECT O11 1 C13 CONECT C13 2 O11 RU CONECT C14 3 RU C15 C18 CONECT C15 3 RU C14 C16 CONECT C16 3 RU C15 C17 CONECT C17 3 RU C16 C18 CONECT C18 3 RU C14 C17 CONECT H1 1 C4 CONECT H3 1 C9 CONECT H4 1 C11 CONECT H5 1 C10 CONECT H6 1 C6 CONECT H7 1 C5 CONECT H2 1 N END HET RUI 30 HETNAM RUI Cyclopentadienyl(carbon monoxide)(7-oxo-7,10-dihydro-1, HETNAM 2 RUI 8-phenanthrolin-10-yl-kappa~2~C~10~,N~1~)ruthenium FORMUL RUI C18 H7 N2 O2 Ru1 RESIDUE RUJ 28 CONECT O4 1 C5 CONECT C5 3 O4 O7 C6 CONECT O7 2 C5 H7 CONECT C6 4 C5 C3 H61C H62C CONECT C3 4 C6 N2 H31C H32C CONECT N2 3 C3 C21 N1 CONECT C21 4 N2 H211 H212 H213 CONECT N1 4 N2 C8 C9 C10 CONECT C8 4 N1 H81C H82C H83C CONECT C9 4 N1 H91C H92C H93C CONECT C10 4 N1 H101 H102 H103 CONECT H7 1 O7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET RUJ 28 HETNAM RUJ 3-(1,1,1,2-TETRAMETHYLHYDRAZIN-1-IUM-2-YL)PROPANOATE FORMUL RUJ C7 H17 N2 O2 1+ RESIDUE RUL 124 CONECT N15 3 RU3 C65 C69 CONECT C65 3 N15 C66 H45 CONECT C66 3 C65 C67 H46 CONECT C67 3 C66 C68 H47 CONECT C68 3 C67 C69 C70 CONECT C69 3 N15 C68 C75 CONECT C70 3 C68 N16 C76 CONECT N16 2 C70 C102 CONECT N17 3 RU3 C71 C75 CONECT C71 3 N17 C72 H48 CONECT C72 3 C71 C73 H49 CONECT C73 3 C72 C74 H50 CONECT C74 3 C73 C75 C76 CONECT C75 3 C69 N17 C74 CONECT C76 3 C70 C74 N18 CONECT N18 2 C76 C108 CONECT N19 3 RU3 C77 C81 CONECT C77 3 N19 C78 H51 CONECT C78 3 C77 C79 H52 CONECT C79 3 C78 C80 H53 CONECT C80 3 C79 C81 H54 CONECT C81 3 N19 C80 C86 CONECT N20 3 RU3 C82 C86 CONECT C82 3 N20 C83 H55 CONECT C83 3 C82 C84 H56 CONECT C84 3 C83 C85 H57 CONECT C85 3 C84 C86 H58 CONECT C86 3 C81 N20 C85 CONECT N21 3 RU3 C87 C91 CONECT C87 3 N21 C88 H59 CONECT C88 3 C87 C89 H60 CONECT C89 3 C88 C90 H61 CONECT C90 3 C89 C91 H62 CONECT C91 3 N21 C90 C96 CONECT N22 3 RU3 C92 C96 CONECT C92 3 N22 C93 H63 CONECT C93 3 C92 C94 H64 CONECT C94 3 C93 C95 H65 CONECT C95 3 C94 C96 H66 CONECT C96 3 C91 N22 C95 CONECT N23 3 RU4 C97 C101 CONECT C97 3 N23 C98 H67 CONECT C98 3 C97 C99 H68 CONECT C99 3 C98 C100 H69 CONECT C100 3 C99 C101 C102 CONECT C101 3 N23 C100 C107 CONECT C102 3 N16 C100 C108 CONECT N24 3 RU4 C103 C107 CONECT C103 3 N24 C104 H70 CONECT C104 3 C103 C105 H71 CONECT C105 3 C104 C106 H72 CONECT C106 3 C105 C107 C108 CONECT C107 3 C101 N24 C106 CONECT C108 3 N18 C102 C106 CONECT N25 3 RU4 C109 C113 CONECT C109 3 N25 C110 H73 CONECT C110 3 C109 C111 H74 CONECT C111 3 C110 C112 H75 CONECT C112 3 C111 C113 H76 CONECT C113 3 N25 C112 C118 CONECT N26 3 RU4 C114 C118 CONECT C114 3 N26 C115 H77 CONECT C115 3 C114 C116 H78 CONECT C116 3 C115 C117 H79 CONECT C117 3 C116 C118 H80 CONECT C118 3 C113 N26 C117 CONECT N27 3 RU4 C119 C123 CONECT C119 3 N27 C120 H81 CONECT C120 3 C119 C121 H82 CONECT C121 3 C120 C122 H83 CONECT C122 3 C121 C123 H84 CONECT C123 3 N27 C122 C128 CONECT N28 3 RU4 C124 C128 CONECT C124 3 N28 C125 H85 CONECT C125 3 C124 C126 H86 CONECT C126 3 C125 C127 H87 CONECT C127 3 C126 C128 H88 CONECT C128 3 C123 N28 C127 CONECT H45 1 C65 CONECT H46 1 C66 CONECT H47 1 C67 CONECT H48 1 C71 CONECT H49 1 C72 CONECT H50 1 C73 CONECT H51 1 C77 CONECT H52 1 C78 CONECT H53 1 C79 CONECT H54 1 C80 CONECT H55 1 C82 CONECT H56 1 C83 CONECT H57 1 C84 CONECT H58 1 C85 CONECT H59 1 C87 CONECT H60 1 C88 CONECT H61 1 C89 CONECT H62 1 C90 CONECT H63 1 C92 CONECT H64 1 C93 CONECT H65 1 C94 CONECT H66 1 C95 CONECT H67 1 C97 CONECT H68 1 C98 CONECT H69 1 C99 CONECT H70 1 C103 CONECT H71 1 C104 CONECT H72 1 C105 CONECT H73 1 C109 CONECT H74 1 C110 CONECT H75 1 C111 CONECT H76 1 C112 CONECT H77 1 C114 CONECT H78 1 C115 CONECT H79 1 C116 CONECT H80 1 C117 CONECT H81 1 C119 CONECT H82 1 C120 CONECT H83 1 C121 CONECT H84 1 C122 CONECT H85 1 C124 CONECT H86 1 C125 CONECT H87 1 C126 CONECT H88 1 C127 END HET RUL 124 HETNAM RUL tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapy HETNAM 2 RUL rido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kap HETNAM 3 RUL pa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) FORMUL RUL C64 H44 N14 Ru2 4+ RESIDUE RUM 42 CONECT N17 1 C16 CONECT C16 2 N17 C15 CONECT C15 3 C16 C14 C10 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C9 CONECT C9 4 C10 N2 H9 H9A CONECT N2 3 C9 C3 C1 CONECT C3 3 N2 N4 N18 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 BR7 C1 CONECT BR7 1 C6 CONECT C1 3 N2 C6 O8 CONECT O8 1 C1 CONECT N18 3 C3 C23 C19 CONECT C23 4 N18 C22 H23 H23A CONECT C22 4 C23 N24 C21 H22 CONECT N24 3 C22 HN24 HN2A CONECT C21 4 C22 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 N18 C20 H19 H19A CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H5 1 C5 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C22 CONECT HN24 1 N24 CONECT HN2A 1 N24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 END HET RUM 42 HETNAM RUM 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimid HETNAM 2 RUM in-1(6H)-yl}methyl)benzonitrile FORMUL RUM C17 H18 Br1 N5 O1 RESIDUE RUN 93 CONECT C1' 3 O1' C2D C5' CONECT O1' 1 C1' CONECT C2D 4 C1' C3' C4D H2' CONECT C3' 4 C2D H3'1 H3'2 H3'3 CONECT C4D 4 C2D H4'1 H4'2 H4'3 CONECT N1' 3 C2' C5' HN1 CONECT C2' 3 N1' N3' C1 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' C5' H4' CONECT C5' 3 C1' N1' C4' CONECT C1 4 C2' C2 CA H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N5 CB H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 N8 C10 H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 OC CONECT O9 1 C9 CONECT C10 4 C7 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT CA 4 C1 C1A HA1 HA2 CONECT C1A 3 CA C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT CB 4 C4 C1B HB1 HB2 CONECT C1B 3 CB C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT OC 2 C9 CC CONECT CC 4 OC C1C HC1 HC2 CONECT C1C 3 CC C2C C6C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 C3C C5C H4C CONECT C5C 3 C4C C6C H5C CONECT C6C 3 C1C C5C H6C CONECT H2' 1 C2D CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H4'1 1 C4D CONECT H4'2 1 C4D CONECT H4'3 1 C4D CONECT HN1 1 N1' CONECT H4' 1 C4' CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT HB1 1 CB CONECT HB2 1 CB CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HC1 1 CC CONECT HC2 1 CC CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C 1 C6C END HET RUN 93 HETSYN RUN SB206343 HETNAM RUN 2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL HETNAM 2 RUN ]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOL HETNAM 3 RUN E FORMUL RUN C38 H46 N4 O5 RESIDUE RUO 4 CONECT O1 3 RU1 RU2 RU3 CONECT RU1 1 O1 CONECT RU2 1 O1 CONECT RU3 1 O1 END HET RUO 4 HETNAM RUO oxo-centered triruthenium cluster FORMUL RUO O1 Ru3 RESIDUE RUP 73 CONECT C1 4 C6 C5 C2 H1 CONECT C6 4 C1 C9 H61 H62 CONECT C9 4 C6 N10 C8 C11 CONECT N10 3 C9 C12 H10 CONECT C12 3 N10 O17 N13 CONECT O17 1 C12 CONECT N13 3 C12 C14 H13 CONECT C14 4 N13 C26 C15 H14 CONECT C26 3 C14 O31 N27 CONECT O31 1 C26 CONECT N27 3 C26 C28 H27 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 C36 C32 CONECT C36 3 C30 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C30 C33 H32 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C22 C18 CONECT C22 3 C16 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C23 C18 CONECT C23 3 C19 N25 N24 CONECT N25 3 C23 H251 H252 CONECT N24 2 C23 H24 CONECT C18 3 C16 C19 H18 CONECT C8 4 C9 C7 H81 H82 CONECT C11 4 C9 C4 H111 H112 CONECT C4 4 C11 C5 C3 H4 CONECT C5 4 C1 C4 H51 H52 CONECT C3 4 C4 C7 H31 H32A CONECT C2 4 C1 C7 H21A H22A CONECT C7 4 C8 C3 C2 H7 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H10 1 N10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H36 1 C36 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H24 1 N24 CONECT H18 1 C18 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H7 1 C7 END HET RUP 73 HETNAM RUP (R)-2-(3-ADAMANTAN-1-YL-UREIDO)-3-(3-CARBAMIMIDOYL-PHEN HETNAM 2 RUP YL)-N-PHENETHYL-PROPIONAMIDE FORMUL RUP C29 H37 N5 O2 RESIDUE RUR 79 CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT C1A 3 CHA C2A NA CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB C3A NA CONECT CMA 4 C3A HMA HMAA HMAB CONECT CAA 4 C2A CBA HAA HAAA CONECT CBA 4 CAA CGA HBA HBAA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H31 CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC C3B NB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CAB 4 C3B CBB HAB H33 CONECT CBB 4 CAB HBB HBBA H34 CONECT C1C 3 CHC C2C NC CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD C3C NC CONECT CMC 4 C2C HMC HMCA HMCB CONECT CAC 4 C3C CBC HAC H35 CONECT CBC 4 CAC HBC HBCA H36 CONECT C1D 3 CHD C2D ND CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA C3D ND CONECT CMD 4 C2D HMD HMDA HMDB CONECT CAD 4 C3D CBD HAD HADA CONECT CBD 4 CAD CGD HBD HBDA CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H32 CONECT RU 4 NA NB NC ND CONECT NA 3 C1A C4A RU CONECT NB 3 C1B C4B RU CONECT NC 3 C1C C4C RU CONECT ND 3 C1D C4D RU CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HAB 1 CAB CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HAC 1 CAC CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT H31 1 O2A CONECT H32 1 O2D CONECT H33 1 CAB CONECT H34 1 CBB CONECT H35 1 CAC CONECT H36 1 CBC END HET RUR 79 HETSYN RUR MESOPORPHYRIN IX CONTAINING RU HETNAM RUR [3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18 HETNAM 2 RUR -diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)] HETNAM 3 RUR ruthenium FORMUL RUR C34 H36 N4 O4 Ru1 RESIDUE RUS 34 CONECT P 4 O1P O2P O3P O5' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 SE2 N3 CONECT SE2 2 C2 HSE2 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HSE2 1 SE2 END HET RUS 34 HETNAM RUS 1-(5-O-phosphono-beta-D-ribofuranosyl)-2-selanylpyrimid HETNAM 2 RUS in-4(1H)-one FORMUL RUS C9 H13 N2 O8 P1 Se1 RESIDUE RUT 73 CONECT O1 2 C1 C8 CONECT C1 3 O1 C2 C10 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 C16 CONECT C3 3 C2 O3 C9 CONECT O3 1 C3 CONECT C4 3 O4 C5 C9 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O5 C7 CONECT O5 2 C6 HO5 CONECT C7 3 C6 C8 H7 CONECT C8 3 O1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O6 C13 CONECT O6 2 C12 HO6 CONECT C13 3 C12 O7 C14 CONECT O7 2 C13 HO7 CONECT C14 3 C13 C15 H2 CONECT C15 3 C10 C14 H1 CONECT C16 4 O2 C17 O11 H16 CONECT C17 4 C16 O8 C18 H17 CONECT O8 2 C17 HO8 CONECT C18 4 C17 O9 C19 H18 CONECT O9 2 C18 HO9 CONECT C19 4 C18 O10 C20 H19 CONECT O10 2 C19 H10 CONECT C20 4 C19 C21 O11 H20 CONECT C21 4 C20 O12 H211 H212 CONECT O11 2 C16 C20 CONECT C22 4 O12 C23 O16 H22 CONECT O12 2 C21 C22 CONECT C23 4 C22 O13 C24 H23 CONECT O13 2 C23 H13 CONECT C24 4 C23 O14 C25 H24 CONECT O14 2 C24 H14 CONECT C25 4 C24 O15 C26 H25 CONECT O15 2 C25 H15 CONECT C26 4 C25 C27 O16 H26 CONECT C27 4 C26 H271 H272 H273 CONECT O16 2 C22 C26 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H11 1 C11 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT H2 1 C14 CONECT H1 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO8 1 O8 CONECT H18 1 C18 CONECT HO9 1 O9 CONECT H19 1 C19 CONECT H10 1 O10 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H13 1 O13 CONECT H24 1 C24 CONECT H14 1 O14 CONECT H25 1 C25 CONECT H15 1 O15 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET RUT 73 HETSYN RUT 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN- HETSYN 2 RUT 3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOP HETSYN 3 RUT YRANOSIDE HETNAM RUT RUTIN FORMUL RUT C27 H30 O16 RESIDUE RUU 20 CONECT C1 4 O1 C2 H1 H2 CONECT O1 2 C1 H3 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 H4 CONECT C3 4 C2 O3 C4 H5 CONECT O3 2 C3 H6 CONECT C4 4 C3 O4 C5 H7 CONECT O4 2 C4 H8 CONECT C5 4 C4 O5 H9 H10 CONECT O5 2 C2 C5 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 O1 CONECT H4 1 O2 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C4 CONECT H8 1 O4 CONECT H9 1 C5 CONECT H10 1 C5 END HET RUU 20 HETNAM RUU alpha-L-ribulofuranose FORMUL RUU C5 H10 O5 RESIDUE RUX 63 CONECT N2 3 C3 H1 H2 CONECT C3 3 N2 N C2 CONECT N 2 C3 C CONECT C2 3 C3 C7 C1 CONECT C7 3 C2 C6 H3 CONECT C6 3 C7 C5 C8 CONECT C5 3 C6 C4 RU CONECT C4 3 C5 C1 H4 CONECT C1 3 C2 C4 N1 CONECT N1 2 C1 C CONECT C 3 N N1 C14 CONECT C8 3 C6 C12 N3 CONECT C12 3 C8 C11 H5 CONECT C11 3 C12 C10 H6 CONECT C10 3 C11 C9 H7 CONECT C9 3 C10 N3 H8 CONECT N3 3 C8 C9 RU CONECT O11 1 C13 CONECT C13 2 O11 RU CONECT RU 4 C5 N3 C13 C16 CONECT C14 4 C H12 H13 H14 CONECT O 1 C15 CONECT C15 3 O C16 O1 CONECT C16 4 RU C15 C17 C18 CONECT C17 3 C16 C20 H15 CONECT C18 3 C16 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C17 C19 H18 CONECT O1 2 C15 C21 CONECT C21 3 O1 C22 C27 CONECT C22 3 C21 O2 C24 CONECT O2 2 C22 C23 CONECT C23 4 O2 H19 H20 H21 CONECT C24 3 C22 C25 H22 CONECT C25 3 C24 C26 H23 CONECT C26 3 C25 C27 H24 CONECT C27 3 C21 C26 O3 CONECT O3 2 C27 C28 CONECT C28 4 O3 H25 H26 H27 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 C7 CONECT H4 1 C4 CONECT H5 1 C12 CONECT H6 1 C11 CONECT H7 1 C10 CONECT H8 1 C9 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C24 CONECT H23 1 C25 CONECT H24 1 C26 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C28 END HET RUX 63 HETNAM RUX [4-amino-2-methyl-6-(pyridin-2-yl-kappaN)quinazolin-7-y HETNAM 2 RUX l-kappaC~7~](carbonyl){1-[(2,6-dimethoxyphenoxy)carbony HETNAM 3 RUX l]cyclopenta-2,4-dien-1-yl}ruthenium FORMUL RUX C29 H24 N4 O5 Ru1 RESIDUE RV1 28 CONECT C 3 N C1 C5 CONECT N 3 C HN HNA CONECT O 1 S CONECT S 4 O N1 O1 C3 CONECT C1 3 C C2 H1 CONECT N1 3 S C6 HN1 CONECT O1 1 S CONECT C2 3 C1 C3 H2 CONECT O2 1 C6 CONECT C3 3 S C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C6 3 N1 O2 C7 CONECT C7 4 C6 C8 C9 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C7 C8 H9 H9A CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 END HET RV1 28 HETNAM RV1 N-[(4-aminophenyl)sulfonyl]cyclopropanecarboxamide FORMUL RV1 C10 H12 N2 O3 S1 RESIDUE RVA 34 CONECT C 3 C1 OA OB CONECT C' 3 C7 OA' OB' CONECT C1 3 C C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C' O3 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT OA 2 C HOA CONECT OB 1 C CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT OA' 2 C' HOA' CONECT OB' 1 C' CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HOA 1 OA CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HOA' 1 OA' END HET RVA 34 HETNAM RVA 3-{[(Z)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic HETNAM 2 RVA acid FORMUL RVA C16 H12 O6 RESIDUE RVB 33 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT OA' 1 C' CONECT OA 2 C HOA CONECT OB' 2 C' HOB' CONECT OB 1 C CONECT O2 2 C2 HO2 CONECT C8 3 C7 C9 H8 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C1 H6 CONECT O3 2 C7 C3 CONECT C' 3 OA' OB' C7 CONECT C 3 OA OB C1 CONECT C7 3 C8 O3 C' CONECT C2 3 O2 C3 C1 CONECT C3 3 C4 O3 C2 CONECT C1 3 C6 C C2 CONECT C9 4 C10 C11 C8 H9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HOA 1 OA CONECT HOB' 1 OB' CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 END HET RVB 33 HETNAM RVB 3-{[(1Z)-1-carboxy-3-methylbut-1-en-1-yl]oxy}-2-hydroxy HETNAM 2 RVB benzoic acid FORMUL RVB C13 H14 O6 RESIDUE RVC 31 CONECT OB' 1 C' CONECT OB 2 C HOB CONECT OA' 2 C' HOA' CONECT OA 1 C CONECT O2 2 C2 HO2 CONECT C8 3 C7 C9 H8 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C1 H6 CONECT C10 4 C11 C9 H10 H10A CONECT C11 4 C10 C9 H11 H11A CONECT O3 2 C7 C3 CONECT C' 3 OB' OA' C7 CONECT C 3 OB OA C1 CONECT C7 3 C8 O3 C' CONECT C2 3 O2 C3 C1 CONECT C3 3 C4 O3 C2 CONECT C1 3 C6 C C2 CONECT C9 4 C8 C10 C11 H9 CONECT HOB 1 OB CONECT HOA' 1 OA' CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 END HET RVC 31 HETNAM RVC 3-{[(Z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybe HETNAM 2 RVC nzoic acid FORMUL RVC C13 H12 O6 RESIDUE RVD 30 CONECT CAA 4 CAK HAA HAAA HAAB CONECT OAB 1 CAM CONECT OAC 2 CAN HOAC CONECT OAD 2 CAM HOAD CONECT OAE 1 CAN CONECT OAF 2 CAP HOAF CONECT CAG 3 CAK CAO HAG CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAQ HAI CONECT CAJ 3 CAH CAR HAJ CONECT CAK 4 CAA CAG HAK HAKA CONECT OAL 2 CAO CAQ CONECT CAM 3 OAB OAD CAO CONECT CAN 3 OAC OAE CAR CONECT CAO 3 CAG OAL CAM CONECT CAP 3 OAF CAQ CAR CONECT CAQ 3 CAI OAL CAP CONECT CAR 3 CAJ CAN CAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET RVD 30 HETNAM RVD 3-{[(1Z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic a HETNAM 2 RVD cid FORMUL RVD C12 H12 O6 RESIDUE RVE 24 CONECT C8 3 C7 H8 H8A CONECT OA' 2 C' HOA' CONECT OB 1 C CONECT OB' 1 C' CONECT OA 2 C HOA CONECT O2 2 C2 HO2 CONECT C5 3 C4 C6 HAG CONECT C4 3 C5 C3 HAH CONECT C6 3 C5 C1 HAI CONECT O3 2 C7 C3 CONECT C' 3 OA' OB' C7 CONECT C 3 OB OA C1 CONECT C7 3 C8 O3 C' CONECT C3 3 C4 O3 C2 CONECT C2 3 O2 C3 C1 CONECT C1 3 C6 C C2 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HOA' 1 OA' CONECT HOA 1 OA CONECT HO2 1 O2 CONECT HAG 1 C5 CONECT HAH 1 C4 CONECT HAI 1 C6 END HET RVE 24 HETNAM RVE 3-[(1-carboxyethenyl)oxy]-2-hydroxybenzoic acid FORMUL RVE C10 H8 O6 RESIDUE RVI 70 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 C17 CONECT C6 3 C5 C1 H6 CONECT C7 3 C4 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C10 3 C7 C11 H10 CONECT C15 3 C19 C14 C16 CONECT C17 4 C5 H17 H17A H17B CONECT C20 4 C21 C31 C19 H20 CONECT C21 3 C20 N22 O30 CONECT C24 4 C25 C29 C23 H24 CONECT C26 4 C25 C27 H26 H26A CONECT C28 4 C27 C29 H28 H28A CONECT C25 4 C24 C26 H25 H25A CONECT C27 4 C26 C28 H27 H27A CONECT C29 4 C24 C28 H29 H29A CONECT C23 4 C24 N22 H23 H23A CONECT N22 3 C21 C23 HN22 CONECT O30 1 C21 CONECT C31 4 C20 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 H33 H33A H33B CONECT C19 4 C15 C20 H19 H19A CONECT C14 3 C15 N13 N18 CONECT N13 2 C14 C12 CONECT N18 3 C14 HN18 HN1A CONECT C16 3 C15 C11 H16 CONECT C11 3 C10 C16 C12 CONECT C12 3 N13 C11 C9 CONECT C9 3 C8 C12 H9 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN22 1 N22 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET RVI 70 HETSYN RVI 2-((2-Amino-6-o-tolylquinolin-3-yl)methyl)-N-(cyclohexy HETSYN 2 RVI lmethyl)pentanamide HETNAM RVI (2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl HETNAM 2 RVI }-N-(cyclohexylmethyl)pentanamide FORMUL RVI C29 H37 N3 O1 RESIDUE RVN 34 CONECT O1 1 C2 CONECT C2 3 O1 N19 C3 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 O9 C12 CONECT O9 2 C8 C10 CONECT C10 4 O9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 3 C8 O11 C13 CONECT C13 3 C5 C12 C14 CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 H16 CONECT C17 3 C18 C23 C3 CONECT C18 3 C17 N19 C20 CONECT N19 3 C2 C18 H19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT C3 3 C2 C4 C17 CONECT H19 1 N19 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 O16 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET RVN 34 HETNAM RVN 5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3- HETNAM 2 RVN benzodioxole-4-carboxylic acid FORMUL RVN C17 H11 N1 O5 RESIDUE RVP 34 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 N4 CONECT C8 3 N9 N7 HC8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 N4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 HN1 HN2 CONECT N4 2 N9 C5 CONECT HOP1 1 O1P CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT HC8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N1 END HET RVP 34 HETNAM RVP RIBAVIRIN MONOPHOSPHATE FORMUL RVP C8 H13 N4 O8 P1 RESIDUE RVX 33 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB1C HB2C CONECT OG 2 CB P1 CONECT P1 4 OG O1 C1 O2 CONECT O1 1 P1 CONECT C1 4 P1 H11C H12C H13C CONECT O2 2 P1 C2 CONECT C2 4 O2 C3 H21C H22C CONECT C3 4 C2 C5 C4 H3 CONECT C5 4 C3 H51C H52C H53C CONECT C4 4 C3 H41C H42C H43C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 END HET RVX 33 HETNAM RVX O-[methyl(2-methylpropoxy)phosphoryl]-L-serine FORMUL RVX C8 H18 N1 O5 P1 RESIDUE RW1 20 CONECT C2 3 N3 N1 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 C7 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET RW1 20 HETSYN RW1 6-phenylpyrimidine HETNAM RW1 4-phenylpyrimidine FORMUL RW1 C10 H8 N2 RESIDUE RW2 46 CONECT O2 1 P CONECT P 4 O2 O4 O3 O CONECT O4 2 P H1 CONECT O3 2 P H2 CONECT O 2 P C6 CONECT C6 4 O C3 H3 H4 CONECT C3 3 C6 C2 C4 CONECT C2 3 C3 N H5 CONECT N 2 C2 C1 CONECT C1 3 N C7 C CONECT C7 4 C1 H6 H7 H8 CONECT C 3 C1 O1 C4 CONECT O1 2 C H9 CONECT C4 3 C3 C C5 CONECT C5 4 C4 N1 H10 H11 CONECT N1 3 C5 C8 H12 CONECT C8 3 N1 C12 C9 CONECT C12 3 C8 C15 C11 CONECT C15 3 C12 O6 O7 CONECT O6 1 C15 CONECT O7 2 C15 H13 CONECT C9 4 C8 C10 H14 H15 CONECT C10 4 C9 C11 C13 H16 CONECT C11 4 C12 C10 H17 H18 CONECT C13 3 C10 O5 O14 CONECT O5 1 C13 CONECT O14 2 C13 H19 CONECT H1 1 O4 CONECT H2 1 O3 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C2 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 O1 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 N1 CONECT H13 1 O7 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 O14 END HET RW2 46 HETNAM RW2 (1S)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py HETNAM 2 RW2 ridin-4-yl}methyl)amino]cyclopent-3-ene-1,3-dicarboxyli HETNAM 3 RW2 c acid FORMUL RW2 C15 H19 N2 O9 P1 RESIDUE RW3 69 CONECT CAA 4 CAB NAH HAA1 HAA2 CONECT CAB 4 CAA NAI HAB1 HAB2 CONECT NAI 3 CAB CAJ CAQ CONECT CAJ 4 NAI HAJ1 HAJ2 HAJ3 CONECT CAQ 4 NAI CAP HAQ1 HAQ2 CONECT CAP 4 CAQ NAH HAP1 HAP2 CONECT NAH 3 CAA CAP CAG CONECT CAG 3 NAH NAF CAO CONECT NAF 2 CAG CAE CONECT CAE 3 NAF CAD CAM CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAC CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAE CAL CAN CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAG CAN CAR CONECT CAR 4 CAO NAV HAR1 HAR2 CONECT NAV 3 CAR NBA C6 CONECT NBA 2 NAV CBB CONECT C6 3 NAV N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 NAZ C5 CONECT NAZ 3 C4 HAZ1 HAZ2 CONECT C5 3 C6 C4 CBB CONECT CBB 3 NBA C5 CBD CONECT CBD 3 CBB CBC CBE CONECT CBC 3 CBD CBF HBC CONECT CBE 3 CBD CBH HBE CONECT CBH 3 CBE CBG HBH CONECT CBG 3 CBH NBO CBF CONECT NBO 2 CBG CBN CONECT CBF 3 CBC CBG SBJ CONECT SBJ 2 CBF CBN CONECT CBN 3 NBO SBJ NBM CONECT NBM 3 CBN CBL HBM CONECT CBL 3 NBM CBK OBI CONECT CBK 4 CBL HBK1 HBK2 HBK3 CONECT OBI 1 CBL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT H2 1 C2 CONECT HAZ1 1 NAZ CONECT HAZ2 1 NAZ CONECT HBC 1 CBC CONECT HBE 1 CBE CONECT HBH 1 CBH CONECT HBM 1 NBM CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBK3 1 CBK END HET RW3 69 HETNAM RW3 N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3- HETNAM 2 RW3 yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzot HETNAM 3 RW3 hiazol-2-yl]acetamide FORMUL RW3 C29 H28 N10 O1 S1 RESIDUE RW4 64 CONECT CAA 4 CAB NAH HAA1 HAA2 CONECT CAB 4 CAA NAI HAB1 HAB2 CONECT NAI 3 CAB CAJ CAQ CONECT CAJ 4 NAI HAJ1 HAJ2 HAJ3 CONECT CAQ 4 NAI CAP HAQ1 HAQ2 CONECT CAP 4 CAQ NAH HAP1 HAP2 CONECT NAH 3 CAA CAP CAG CONECT CAG 3 NAH NAF CAO CONECT NAF 2 CAG CAE CONECT CAE 3 NAF CAD CAM CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAC CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAE CAL CAN CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAG CAN CAR CONECT CAR 4 CAO NAV HAR1 HAR2 CONECT NAV 3 CAR NBA C6 CONECT NBA 2 NAV CBB CONECT C6 3 NAV N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 NAZ C5 CONECT NAZ 3 C4 HAZ1 HAZ2 CONECT C5 3 C6 C4 CBB CONECT CBB 3 NBA C5 CBD CONECT CBD 3 CBB CBC CBE CONECT CBC 3 CBD CBF HBC CONECT CBF 3 CBC SBI CBG CONECT SBI 2 CBF CBK CONECT CBK 3 SBI NBJ NBL CONECT NBJ 3 CBK HBJ1 HBJ2 CONECT NBL 2 CBK CBG CONECT CBG 3 CBF NBL CBH CONECT CBH 3 CBG CBE HBH CONECT CBE 3 CBD CBH HBE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT H2 1 C2 CONECT HAZ1 1 NAZ CONECT HAZ2 1 NAZ CONECT HBC 1 CBC CONECT HBE 1 CBE CONECT HBJ1 1 NBJ CONECT HBJ2 1 NBJ CONECT HBH 1 CBH END HET RW4 64 HETNAM RW4 3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpipera HETNAM 2 RW4 zin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimi HETNAM 3 RW4 din-4-amine FORMUL RW4 C27 H26 N10 S1 RESIDUE RWF 39 CONECT C1 3 C14 C15 C19 CONECT C2 4 C3 C6 C13 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 3 C3 C5 O3 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT C6 3 C2 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C13 O1 O2 CONECT C12 3 C6 C10 H12 CONECT C13 3 C2 C11 C14 CONECT C14 3 C1 C13 O4 CONECT C15 3 C1 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C1 C18 O1 CONECT O1 2 C11 C19 CONECT O2 1 C11 CONECT O3 1 C4 CONECT O4 2 C14 H4 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H4 1 O4 END HET RWF 39 HETNAM RWF R-WARFARIN FORMUL RWF C19 H16 O4 RESIDUE RWJ 52 CONECT C51 4 C52 C55 CP H511 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 H541 H542 CONECT C55 4 C51 C54 H551 H552 CONECT CP 3 C51 OP N CONECT OP 1 CP CONECT N 3 CP CA H1N CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE1 CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HN11 CONECT NH2 3 CZ HN21 HN22 CONECT O 1 C CONECT N5 2 C5 C61 CONECT C5 3 N5 S5 C CONECT S5 2 C5 C62 CONECT C61 3 N5 C62 C66 CONECT C62 3 S5 C61 C63 CONECT C63 3 C62 C64 H631 CONECT C64 3 C63 C65 H641 CONECT C65 3 C64 C66 H651 CONECT C66 3 C61 C65 H661 CONECT C 3 CA O C5 CONECT H511 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H1N 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 NE CONECT HN11 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT H631 1 C63 CONECT H641 1 C64 CONECT H651 1 C65 CONECT H661 1 C66 END HET RWJ 52 HETSYN RWJ RWJ-51084 HETNAM RWJ CYCLOPENTANECARBOXYLIC ACID [1-(BENZOTHIAZOLE-2-CARBONY HETNAM 2 RWJ L)-4-GUANIDINO-BUTYL]-AMIDE FORMUL RWJ C19 H25 N5 O2 S1 RESIDUE RWX 54 CONECT C28 3 N27 N29 H28 CONECT C3 3 C4 C2 CL3 CONECT C4 3 C3 C5 BR3 CONECT C20 3 C21 C26 N19 CONECT C5 3 C4 C7 N6 CONECT C21 3 C20 C23 S22 CONECT C2 3 C3 C1 N6 CONECT C26 3 C20 N27 N30 CONECT C18 3 N19 N13 S22 CONECT C7 3 C5 N9 O8 CONECT C23 3 C21 O24 O25 CONECT C11 4 C12 C10 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT C14 4 C15 N13 H141 H142 CONECT C10 4 C11 C15 N9 H10 CONECT C15 4 C14 C10 O16 H15 CONECT C1 4 C2 H11C H12C H13C CONECT C31 4 N30 H311 H312 H313 CONECT C17 4 O16 H171 H172 H173 CONECT N27 2 C28 C26 CONECT N29 2 C28 N30 CONECT N19 2 C20 C18 CONECT N6 3 C5 C2 H6 CONECT N30 3 C26 C31 N29 CONECT N13 3 C18 C12 C14 CONECT N9 3 C7 C10 H9 CONECT O8 1 C7 CONECT O24 1 C23 CONECT O25 2 C23 H25 CONECT O16 2 C15 C17 CONECT S22 2 C21 C18 CONECT CL3 1 C3 CONECT BR3 1 C4 CONECT H28 1 C28 CONECT H6 1 N6 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H9 1 N9 CONECT H25 1 O25 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET RWX 54 HETNAM RWX 2-[(3S,4R)-4-[(3-bromanyl-4-chloranyl-5-methyl-1H-pyrro HETNAM 2 RWX l-2-yl)carbonylamino]-3-methoxy-piperidin-1-yl]-4-(2-me HETNAM 3 RWX thyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid FORMUL RWX C19 H21 Br1 Cl1 N7 O4 S1 RESIDUE RWY 32 CONECT NAA 1 CAB CONECT CAB 2 NAA SAP CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAG HAE CONECT CAF 3 CAD CAR HAF CONECT CAG 3 CAE CAR HAG CONECT CAH 3 CAJ CAQ HAH CONECT CAI 3 CAK CAQ HAI CONECT CAJ 3 CAH CAS HAJ CONECT CAK 3 CAI CAS HAK CONECT CAL 4 CAM OAN HAL HALA CONECT CAM 4 CAL SAP HAM HAMA CONECT OAN 2 CAL CAQ CONECT OAO 2 CAR CAS CONECT SAP 2 CAB CAM CONECT CAQ 3 CAH CAI OAN CONECT CAR 3 CAF CAG OAO CONECT CAS 3 CAJ CAK OAO CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM END HET RWY 32 HETNAM RWY 2-(4-phenoxyphenoxy)ethyl thiocyanate FORMUL RWY C15 H13 N1 O2 S1 RESIDUE RWZ 62 CONECT CAA 4 CAR HAA HAAA HAAB CONECT CAB 4 CAR HAB HABA HABB CONECT CAC 4 CAS HAC HACA HACB CONECT CAD 3 CAF CAR HAD CONECT CAE 3 CAG CAS HAE CONECT CAF 4 CAD CAJ HAF HAFA CONECT CAG 4 CAE NAP HAG HAGA CONECT CAH 4 CAI NAP HAH HAHA CONECT CAI 4 CAH NAQ HAI HAIA CONECT CAJ 4 CAF CAS HAJ HAJA CONECT CAK 4 CAT CAU HAK HAKA CONECT CAL 4 CAT CAV HAL HALA CONECT CAM 4 CAU CAV HAM HAMA CONECT CAN 4 CAT CAW HAN HANA CONECT CAO 4 CAU CAW HAO HAOA CONECT NAP 3 CAG CAH HNAP CONECT NAQ 3 CAI CAX HNAQ CONECT CAR 3 CAA CAB CAD CONECT CAS 3 CAC CAE CAJ CONECT CAT 4 CAK CAL CAN HAT CONECT CAU 4 CAK CAM CAO HAU CONECT CAV 4 CAL CAM CAX HAV CONECT CAW 4 CAN CAO CAX HAW CONECT CAX 4 NAQ CAV CAW HAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP CONECT HNAQ 1 NAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET RWZ 62 HETNAM RWZ N-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7 HETNAM 2 RWZ R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine FORMUL RWZ C22 H38 N2 RESIDUE RX0 75 CONECT C1 3 C2 C3 C19 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 O8 N9 C33 CONECT O8 1 C7 CONECT N9 3 C7 C13 C14 CONECT C10 4 C11 C14 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C15 H12 CONECT C13 4 N9 C12 H13 H13A CONECT C14 4 N9 C10 H14 H14A CONECT C15 4 C12 O16 C17 C23 CONECT O16 2 C15 HO16 CONECT C17 3 C15 C18 C19 CONECT C18 3 C17 C20 H18 CONECT C19 3 C1 C17 C21 CONECT C20 3 C18 C22 H20 CONECT C21 3 C19 C22 H21 CONECT C22 3 C20 C21 H22 CONECT C23 4 C15 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 O27 H26 H26A CONECT O27 2 C26 C28 CONECT C28 4 O27 H28 H28A H28B CONECT C29 4 C30 C33 H29 H29A CONECT C30 4 C29 C31 O34 H30 CONECT C31 4 C30 C32 N35 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C7 C29 C32 H33 CONECT O34 2 C30 HO34 CONECT N35 3 C31 HN35 HN3A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO16 1 O16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT HO34 1 O34 CONECT HN35 1 N35 CONECT HN3A 1 N35 END HET RX0 75 HETNAM RX0 [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)- HETNAM 2 RX0 1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1 HETNAM 3 RX0 -yl}methanone FORMUL RX0 C29 H40 N2 O4 RESIDUE RX3 80 CONECT C1 3 O2 O1 N1 CONECT O2 1 C1 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21 H22 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 H4 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C7 H8 CONECT C7 3 C8 C5 H7 CONECT C5 3 C3 C7 H5 CONECT O3 1 P1 CONECT P1 4 O3 O4 C9 C17 CONECT O4 2 P1 HO4 CONECT C9 4 P1 N1 C10 H9 CONECT N1 3 C1 C9 HN1 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C13 CONECT C12 3 C11 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C14 C15 H16 CONECT C15 3 C16 C13 H15 CONECT C13 3 C11 C15 H13 CONECT C19 3 O5 C18 N2 CONECT O5 1 C19 CONECT C18 4 C19 C20 C17 H18 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C17 H221 H222 CONECT C17 4 P1 C18 C22 H17 CONECT N2 3 C19 C23 HN2 CONECT C23 4 N2 C24 C25 H23 CONECT C24 3 C23 O6 OXT CONECT O6 1 C24 CONECT C25 4 C23 C26 H251 H252 CONECT C26 3 C25 C27 C28 CONECT C27 3 C26 N3 H27 CONECT C28 3 C26 C29 C30 CONECT N3 3 C27 C29 HN3 CONECT C29 3 C28 N3 C31 CONECT C30 3 C28 C32 H30 CONECT C31 3 C29 C33 H31 CONECT C32 3 C30 C33 H32 CONECT C33 3 C31 C32 H33 CONECT OXT 2 C24 HOXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT HN3 1 N3 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT HOXT 1 OXT END HET RX3 80 HETSYN RX3 RXPA380 HETNAM RX3 N-({(1S,2R)-2-[(S)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO} HETNAM 2 RX3 -2-PHENYLETHYL](HYDROXY)PHOSPHORYL]CYCLOPENTYL}CARBONYL HETNAM 3 RX3 )-L-TRYPTOPHAN FORMUL RX3 C33 H36 N3 O7 P1 RESIDUE RX4 65 CONECT CAX 3 CAA OAE NAU CONECT CAA 4 CAX HAA1 HAA2 HAA3 CONECT OAE 1 CAX CONECT CBB 3 OAI CBF NAW CONECT OAI 1 CBB CONECT CBF 4 CBB CAR NAU HBF CONECT CAR 4 CBF CAZ HAR1 HAR2 CONECT CAZ 3 CAR OAK OAG CONECT OAK 2 CAZ HAK CONECT OAG 1 CAZ CONECT NAU 3 CAX CBF HAU CONECT CAP 3 CAN CBC HAP CONECT CAN 3 CAP CAM HAN CONECT CAM 3 CAN CAO HAM CONECT CAO 3 CAM CAQ HAO CONECT CAQ 3 CAO CBC HAQ CONECT CBC 3 CAP CAQ CAS CONECT CAS 4 CBC CBG HAS1 HAS2 CONECT CBG 4 CAS P1 NAW HBG CONECT P1 4 CBG O4 O3 CAT CONECT O4 2 P1 HAL CONECT O3 1 P1 CONECT NAW 3 CBB CBG HAW CONECT CAT 4 P1 CBD HAT1 HAT2 CONECT CBD 4 CAT CAB CBA HBD CONECT CAB 4 CBD HAB1 HAB2 HAB3 CONECT CBA 3 CBD OAH N CONECT OAH 1 CBA CONECT N 3 CBA CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1C HB2C HB3C CONECT C 3 CA O NAD CONECT O 1 C CONECT NAD 3 C HAD1 HAD2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HBF 1 CBF CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAU 1 NAU CONECT HAK 1 OAK CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBG 1 CBG CONECT HAW 1 NAW CONECT HAL 1 O4 CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HBD 1 CBD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT HAD1 1 NAD CONECT HAD2 1 NAD END HET RX4 65 HETSYN RX4 Ac-Asp-(L)Phe(PO2CH2)(L)Ala-Ala-NH2, RXP407 HETNAM RX4 N~2~-acetyl-N-{(1R)-1-[(S)-[(2S)-3-{[(2S)-1-amino-1-oxo HETNAM 2 RX4 propan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosph HETNAM 3 RX4 oryl]-2-phenylethyl}-L-alpha-asparagine FORMUL RX4 C21 H31 N4 O8 P1 RESIDUE RX5 77 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 HN1 CONECT O1 1 C4 CONECT C2 4 N1 C3 C11 H2 CONECT N2 3 C3 C4 HN2 CONECT O2 2 C10 C18 CONECT C3 4 C2 N2 H3 H3A CONECT N3 3 C4 C5 C9 CONECT O3 1 C20 CONECT C4 3 O1 N2 N3 CONECT N4 3 C19 C20 HN4 CONECT O4 2 C20 C27 CONECT C5 4 N3 C6 H5 H5A CONECT C6 4 C5 C7 C10 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 N3 C8 H9 H9A CONECT C10 4 O2 C6 C21 H10 CONECT C11 4 C2 C12 H11 H11A CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 O14 H13 H13A CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C12 C16 H17 H17A CONECT C18 4 O2 C19 H18 H18A CONECT C19 4 N4 C18 H19 H19A CONECT C20 3 O3 N4 O4 CONECT C21 3 C10 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 CL2 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 O4 H27 H27A H27B CONECT CL2 1 C23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET RX5 77 HETSYN RX5 VTP-27999 HETNAM RX5 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methyl HETNAM 2 RX5 amino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoy HETNAM 3 RX5 l)piperidin-3-yl]methoxy}ethyl)carbamate FORMUL RX5 C26 H41 Cl1 N4 O5 RESIDUE RX6 77 CONECT C1 4 C3 O3 C48 H1 CONECT N1 3 C9 CT3 HN1 CONECT O1 2 C39 C40 CONECT C2 4 O2 H2 H2A H2B CONECT O2 2 C2 C9 CONECT C3 3 C1 C4 C5 CONECT O3 2 C1 CT2 CONECT C4 3 C3 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C8 CL28 CONECT C7 3 C5 C8 H7 CONECT C8 3 C6 C7 H8 CONECT C9 3 N1 O2 O35 CONECT CL28 1 C6 CONECT C32 4 C33 C34 N42 H32 CONECT C33 4 C32 N35 H33 H33A CONECT C34 4 C32 C36 H34 H34A CONECT N35 3 C33 C51 HN35 CONECT O35 1 C9 CONECT C36 4 C34 C37 C40 H36 CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 O1 C38 H39 H39A CONECT C40 4 O1 C36 H40 H40A CONECT N42 3 C32 C43 HN42 CONECT C43 3 N42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 C49 C50 CONECT C46 4 C47 C50 H46 H46A CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C1 C47 C49 H48 CONECT C49 4 N45 C48 H49 H49A CONECT C50 4 N45 C46 H50 H50A CONECT C51 4 N35 H51 H51A H51B CONECT CT2 4 O3 CT3 HT2 HT2A CONECT CT3 4 N1 CT2 HT3 HT3A CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN35 1 N35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT HN42 1 N42 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT HT2 1 CT2 CONECT HT2A 1 CT2 CONECT HT3 1 CT3 CONECT HT3A 1 CT3 END HET RX6 77 HETNAM RX6 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methyl HETNAM 2 RX6 amino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}car HETNAM 3 RX6 bamoyl)piperidin-3-yl]methoxy}ethyl)carbamate FORMUL RX6 C26 H41 Cl1 N4 O5 RESIDUE RX8 45 CONECT O1 2 C10 H1 CONECT C10 4 O1 C11 C12 C9 CONECT C11 4 C10 H2 H3 H4 CONECT C12 4 C10 H5 H6 H7 CONECT C9 4 C10 N3 H8 H9 CONECT N3 3 C9 C5 C3 CONECT C5 3 N3 C6 N2 CONECT C6 4 C5 O H10 H11 CONECT O 2 C6 C7 CONECT C7 4 O C8 H12 H13 CONECT C8 4 C7 H14 H15 H16 CONECT N2 2 C5 C4 CONECT C4 3 N2 C C3 CONECT C 3 C4 N N1 CONECT N 3 C H17 H18 CONECT C3 3 N3 C4 C2 CONECT C2 3 C3 C13 C1 CONECT C13 3 C2 C14 H19 CONECT C14 3 C13 C15 H20 CONECT C15 3 C14 C16 H21 CONECT C16 3 C15 C1 H22 CONECT C1 3 C2 C16 N1 CONECT N1 2 C C1 CONECT H1 1 O1 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 N CONECT H18 1 N CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C16 END HET RX8 45 HETSYN RX8 R848, Resiquimod HETNAM RX8 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1 HETNAM 2 RX8 -yl]-2-methylpropan-2-ol FORMUL RX8 C17 H22 N4 O2 RESIDUE RXA 18 CONECT OAA 1 CAI CONECT CAI 3 OAA NAH CAK CONECT NAH 3 CAI CAJ HNAH CONECT CAK 3 CAI OAC CAM CONECT OAC 1 CAK CONECT CAM 3 CAK CAL CAG CONECT CAL 3 CAM CAF CAJ CONECT CAF 3 CAL CAD HAF CONECT CAJ 3 NAH CAL OAB CONECT OAB 1 CAJ CONECT CAG 3 CAM CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAF CAE HAD CONECT HNAH 1 NAH CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD END HET RXA 18 HETNAM RXA isoquinoline-1,3,4(2H)-trione FORMUL RXA C9 H5 N1 O3 RESIDUE RXB 41 CONECT OAE 1 CAW CONECT CAW 3 OAE NAP CAY CONECT NAP 3 CAW CAV HNAP CONECT CAV 3 NAP OAD CAX CONECT OAD 1 CAV CONECT CAY 3 CAW CAZ CAN CONECT CAZ 3 CAY CAX CAU CONECT CAX 3 CAV CAZ OAF CONECT OAF 1 CAX CONECT CAN 3 CAY CAJ HAN CONECT CAJ 3 CAN CAM HAJ CONECT CAM 3 CAJ CAU HAM CONECT CAU 3 CAZ CAM NAO CONECT NAO 3 CAU CAS HNAO CONECT CAS 3 NAO OAC CBA CONECT OAC 1 CAS CONECT CBA 4 CAS OAQ CAT HBA CONECT OAQ 2 CBA CAR CONECT CAR 3 OAQ OAB CAA CONECT OAB 1 CAR CONECT CAA 4 CAR HAA HAAA HAAB CONECT CAT 3 CBA CAL CAK CONECT CAL 3 CAT CAI HAL CONECT CAI 3 CAL CAG HAI CONECT CAG 3 CAI CAH HAG CONECT CAH 3 CAG CAK HAH CONECT CAK 3 CAT CAH HAK CONECT HNAP 1 NAP CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HNAO 1 NAO CONECT HBA 1 CBA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAK 1 CAK END HET RXB 41 HETNAM RXB (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydro HETNAM 2 RXB isoquinolin-5-yl)amino]ethyl acetate FORMUL RXB C19 H14 N2 O6 RESIDUE RXC 41 CONECT OAE 1 CAX CONECT CAX 3 OAE NAP CAZ CONECT NAP 3 CAX CAW HNAP CONECT CAW 3 NAP OAD CAY CONECT OAD 1 CAW CONECT CAZ 3 CAX CBA CAM CONECT CBA 3 CAZ CAY CAV CONECT CAY 3 CAW CBA OAF CONECT OAF 1 CAY CONECT CAM 3 CAZ CAI HAM CONECT CAI 3 CAM CAL HAI CONECT CAL 3 CAI CAV HAL CONECT CAV 3 CBA CAL NAO CONECT NAO 3 CAV CAS HNAO CONECT CAS 3 NAO OAC CBB CONECT OAC 1 CAS CONECT CBB 4 CAS OAQ CAU HBB CONECT OAQ 2 CBB CAR CONECT CAR 3 OAQ OAB CAA CONECT OAB 1 CAR CONECT CAA 4 CAR HAA HAAA HAAB CONECT CAU 3 CBB CAK CAN CONECT CAK 3 CAU CAH HAK CONECT CAH 3 CAK CAJ HAH CONECT CAJ 3 CAH CAT HAJ CONECT CAT 3 CAJ CLAG CAN CONECT CLAG 1 CAT CONECT CAN 3 CAU CAT HAN CONECT HNAP 1 NAP CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HNAO 1 NAO CONECT HBB 1 CBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAN 1 CAN END HET RXC 41 HETNAM RXC (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4- HETNAM 2 RXC tetrahydroisoquinolin-5-yl)amino]ethyl acetate FORMUL RXC C19 H13 Cl1 N2 O6 RESIDUE RXD 49 CONECT FAN 1 CAN CONECT CAN 4 FAN CAO HAN HANA CONECT CAO 4 CAN OAU HAO HAOA CONECT OAU 2 CAO CAZ CONECT CAZ 3 OAU CAI CAL CONECT CAI 3 CAZ CAG HAI CONECT CAG 3 CAI CAH HAG CONECT CAH 3 CAG CAX HAH CONECT CAL 3 CAZ CAX HAL CONECT CAX 3 CAH CAL NAR CONECT NAR 3 CAX CAV HNAR CONECT CAV 3 NAR OAA CAP CONECT OAA 1 CAV CONECT CAP 4 CAV CAQ HAP HAPA CONECT CAQ 4 CAP CAW HAQ HAQA CONECT CAW 3 CAQ OAB NAS CONECT OAB 1 CAW CONECT NAS 3 CAW CAY HNAS CONECT CAY 3 NAS CAJ CAM CONECT CAJ 3 CAY CAK HAJ CONECT CAK 3 CAJ CBD HAK CONECT CBD 3 CAK CBE CBB CONECT CBE 3 CBD CBC CAM CONECT CBC 3 CBE OAE CBA CONECT OAE 1 CBC CONECT CAM 3 CAY CBE HAM CONECT CBB 3 CBD OAD NAT CONECT OAD 1 CBB CONECT NAT 3 CBB CBA HNAT CONECT CBA 3 CBC NAT OAC CONECT OAC 1 CBA CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HNAR 1 NAR CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAS 1 NAS CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HNAT 1 NAT END HET RXD 49 HETNAM RXD N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-t HETNAM 2 RXD etrahydroisoquinolin-6-yl)butanediamide FORMUL RXD C21 H18 F1 N3 O6 RESIDUE RXO 17 CONECT AS 3 C1 H1 H2 CONECT C1 3 AS C2 C6 CONECT C2 3 C1 C3 H3 CONECT C6 3 C1 C5 H4 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O3 C3 CONECT O3 2 C4 H6 CONECT C3 3 C2 C4 N1 CONECT N1 3 C3 O2 O1 CONECT O2 1 N1 CONECT O1 1 N1 CONECT H1 1 AS CONECT H2 1 AS CONECT H3 1 C2 CONECT H4 1 C6 CONECT H5 1 C5 CONECT H6 1 O3 END HET RXO 17 HETNAM RXO 4-arsanyl-2-nitrophenol FORMUL RXO C6 H6 As1 N1 O3 RESIDUE RXP 93 CONECT N1 3 C11 HN11 HN22 CONECT N2 3 C1 C12 HN2 CONECT C1 4 N2 C2 C11 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 C7 CONECT C5 3 C3 N3 H5 CONECT N3 3 C5 C6 HN3 CONECT C6 3 C4 N3 C8 CONECT C7 3 C4 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C8 C9 H10 CONECT C11 3 N1 C1 O1 CONECT O1 1 C11 CONECT O2 1 C12 CONECT C12 3 N2 O2 C20 CONECT C13 4 C20 C38 H131 H132 CONECT C14 3 C15 C19 C39 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C12 C13 C21 H20 CONECT C38 4 C13 C39 H381 H382 CONECT C39 4 C14 C38 H391 H392 CONECT C21 4 C20 P H211 H212 CONECT P 4 C21 O1P O2P C22 CONECT O1P 1 P CONECT O2P 2 P HOP CONECT N4 3 C22 C30 HN4 CONECT C22 4 P N4 C23 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C26 CONECT C25 3 C24 C27 H25 CONECT C26 3 C24 C28 H26 CONECT C27 3 C25 C29 H27 CONECT C28 3 C26 C29 H28 CONECT C29 3 C27 C28 H29 CONECT C30 3 N4 O5 O6 CONECT O5 1 C30 CONECT O6 2 C30 C31 CONECT C31 4 O6 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT HN11 1 N1 CONECT HN22 1 N1 CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HOP 1 O2P CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET RXP 93 HETNAM RXP 1-BENZYLOXYCARBONYLAMINO-2-PHENYL-ETHYL)-{2-[1-CARBAMOY HETNAM 2 RXP L-2-(1H-INDOL-3-YL)-ETHYLCARBAMOYL]-5-PHENYL-PENTYL}-PH HETNAM 3 RXP OSPHINIC ACID FORMUL RXP C39 H43 N4 O6 P1 RESIDUE RXR 32 CONECT N1 3 O1 C2 C5 CONECT O1 1 N1 CONECT C2 4 N1 C3 C8 C9 CONECT C3 3 C2 C4 CE CONECT C4 3 C3 C5 C10 CONECT C5 4 N1 C4 C6 C7 CONECT C6 4 C5 H6 H6A H6B CONECT C7 4 C5 H7 H7A H7B CONECT C8 4 C2 H8 H8A H8B CONECT C9 4 C2 H9 H9A H9B CONECT SD 2 CE HSD CONECT CE 4 C3 SD HE HEA CONECT C10 4 C4 S10 H10 H10A CONECT S10 2 C10 HS10 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HSD 1 SD CONECT HE 1 CE CONECT HEA 1 CE CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HS10 1 S10 END HET RXR 32 HETSYN RXR 3,4-bis(thiomethyl)-2,2,5,5-tetramethyl-1H-Pyrrol-1-ylo HETSYN 2 RXR xyl radical HETNAM RXR [2,2,5,5-tetramethyl-3,4-bis(sulfanylmethyl)-2,5-dihydr HETNAM 2 RXR o-1H-pyrrol-1-yl]oxidanyl radical FORMUL RXR C10 H18 N1 O1 S2 RESIDUE RXT 41 CONECT CAK 4 CAH CAU H1 H2 CONECT CAH 4 CAK CAI H3 H4 CONECT CAI 4 CAH CAL H5 H6 CONECT CAL 4 CAI CAU H7 H8 CONECT CAU 4 CAK CAL CAV H9 CONECT CAV 4 CAU CAJ NAW H10 CONECT CAJ 4 CAV CAB H11 H12 CONECT CAB 2 CAJ NAA CONECT NAA 1 CAB CONECT NAW 3 CAV CAG NAO CONECT CAG 3 NAW CAQ H18 CONECT NAO 2 NAW CAF CONECT CAF 3 NAO CAQ H19 CONECT CAQ 3 CAG CAF CAR CONECT CAR 3 CAQ NAM CAS CONECT NAM 2 CAR CAE CONECT CAE 3 NAM NAP H20 CONECT NAP 2 CAE CAT CONECT CAT 3 NAP CAS NAN CONECT CAS 3 CAR CAT CAD CONECT CAD 3 CAS CAC H21 CONECT CAC 3 CAD NAN H22 CONECT NAN 3 CAT CAC H23 CONECT H1 1 CAK CONECT H2 1 CAK CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 CAI CONECT H6 1 CAI CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAU CONECT H10 1 CAV CONECT H11 1 CAJ CONECT H12 1 CAJ CONECT H18 1 CAG CONECT H19 1 CAF CONECT H20 1 CAE CONECT H21 1 CAD CONECT H22 1 CAC CONECT H23 1 NAN END HET RXT 41 HETSYN RXT Ruxolitinib HETNAM RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-y HETNAM 2 RXT l)-1H-pyrazol-1-yl]propanenitrile FORMUL RXT C17 H18 N6 RESIDUE RXV 60 CONECT N11 1 C10 CONECT C10 2 N11 C9 CONECT C9 3 C10 C12 C8 CONECT C12 3 C9 C32 C13 CONECT C32 3 C12 C33 C6 CONECT C33 3 C32 C3 H33 CONECT C3 3 C33 O2 C4 CONECT O2 2 C3 C1 CONECT C1 4 O2 H11C H12C H13C CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C32 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 C9 N7 H8 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 C20 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 N21 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 N15 C19 H201 H202 CONECT N21 3 C18 C22 H21 CONECT C22 4 N21 C23 H221 H222 CONECT C23 3 C22 C24 N31 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 S26 C29 CONECT S26 2 C25 C27 CONECT C27 4 S26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 3 C25 O28 C30 CONECT C30 3 C29 N31 H30 CONECT N31 2 C23 C30 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H33 1 C33 CONECT H4 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 END HET RXV 60 HETNAM RXV 6-METHOXY-4-(2-{4-[([1,3]OXATHIOLO[5,4-C]PYRIDIN-6-YLME HETNAM 2 RXV THYL)AMINO]PIPERIDIN-1-YL}ETHYL)QUINOLINE-3-CARBONITRIL HETNAM 3 RXV E FORMUL RXV C25 H27 N5 O2 S1 RESIDUE RYJ 27 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT F2'1 1 C2' CONECT F2'2 1 C2' CONECT F2'3 1 C2' CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4 F2'1 F2'2 F2'3 C1' CONECT O2S 1 S CONECT N3S 3 S HN3S HN3A CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HN3S 1 N3S CONECT HN3A 1 N3S END HET RYJ 27 HETNAM RYJ 4-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide FORMUL RYJ C9 H9 F3 N2 O3 S1 RESIDUE RYN 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 S21 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N7 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N11 CONECT N7 3 C4 C8 HN7 CONECT C8 4 N7 C9 C10 H16 CONECT C9 4 C8 H9 H9A H17 CONECT C10 4 C8 H10 H10A H10B CONECT N11 3 C6 C12 HN11 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT S21 2 C2 C22 CONECT C22 4 S21 H22 H22A H22B CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H16 1 C8 CONECT H17 1 C9 END HET RYN 32 HETSYN RYN Ametryn HETNAM RYN N-ethyl-N'-(1-methylethyl)-6-(methylsulfanyl)-1,3,5-tri HETNAM 2 RYN azine-2,4-diamine FORMUL RYN C9 H17 N5 S1 RESIDUE RYU 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N9 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C71 O71 C8 CONECT C71 4 C7 H711 H712 H713 CONECT O71 2 C7 H71 CONECT C8 3 C7 N9 C10 CONECT N9 3 C5 C8 H9 CONECT C10 3 C8 C11 C14 CONECT C11 3 C10 O11 N12 CONECT O11 1 C11 CONECT N12 3 C11 C13 H12 CONECT C13 3 N12 C14 C18 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 S19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S19 4 C16 O19 O1 N20 CONECT O19 1 S19 CONECT O1 1 S19 CONECT N20 3 S19 C21 C25 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 O23 C24 H23 CONECT O23 2 C23 HA CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 N20 C24 H251 H252 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H71 1 O71 CONECT H9 1 N9 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT HA 1 O23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 END HET RYU 54 HETNAM RYU (2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)SULFONYL HETNAM 2 RYU ]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE FORMUL RYU C22 H23 N3 O5 S1 RESIDUE RYV 27 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4 C1' H2' H2'A H2'B CONECT O2S 1 S CONECT N3S 3 S HN3S HN3A CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H2'B 1 C2' CONECT HN3S 1 N3S CONECT HN3A 1 N3S END HET RYV 27 HETNAM RYV N-ethyl-4-sulfamoylbenzamide FORMUL RYV C9 H12 N2 O3 S1 RESIDUE RYX 30 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT F2'1 1 C2' CONECT F3'1 1 C3' CONECT F2'2 1 C2' CONECT F3'2 1 C3' CONECT F3'3 1 C3' CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4 F2'1 F2'2 C1' C3' CONECT O2S 1 S CONECT C3' 4 F3'1 F3'2 F3'3 C2' CONECT N3S 3 S HN3S HN3A CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HN3S 1 N3S CONECT HN3A 1 N3S END HET RYX 30 HETNAM RYX N-(2,2,3,3,3-pentafluoropropyl)-4-sulfamoylbenzamide FORMUL RYX C10 H9 F5 N2 O3 S1 RESIDUE RYY 30 CONECT N 3 C7 C1' HN CONECT S 4 C4 O1S O2S N3S CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N C1 O7 CONECT O7 1 C7 CONECT C1' 4 N C2' H1' H1'A CONECT C16 4 C2' H16 H16A H16B CONECT O1S 1 S CONECT C2' 4 C1' C16 H2' H2'A CONECT O2S 1 S CONECT N3S 3 S HN3S HN3A CONECT HN 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HN3S 1 N3S CONECT HN3A 1 N3S END HET RYY 30 HETNAM RYY N-propyl-4-sulfamoylbenzamide FORMUL RYY C10 H14 N2 O3 S1 RESIDUE RYZ 33 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT F2'1 1 C2' CONECT F3'1 1 C3' CONECT F4'1 1 C4' CONECT F2'2 1 C2' CONECT F3'2 1 C3' CONECT F4'2 1 C4' CONECT F4'3 1 C4' CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4 F2'1 F2'2 C1' C3' CONECT O2S 1 S CONECT C3' 4 F3'1 F3'2 C2' C4' CONECT N3S 3 S HN3S HN3A CONECT C4' 4 F4'1 F4'2 F4'3 C3' CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HN3S 1 N3S CONECT HN3A 1 N3S END HET RYZ 33 HETNAM RYZ N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-sulfamoylbenzamide FORMUL RYZ C11 H9 F7 N2 O3 S1 RESIDUE RZ0 33 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4 C1' C3' H2' H2'A CONECT O2S 1 S CONECT C3' 4 C2' C4' H3' H16 CONECT N3S 3 S HN3S HN3A CONECT C4' 4 C3' H4' H4'A H14 CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HN3S 1 N3S CONECT HN3A 1 N3S CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H14 1 C4' CONECT H3' 1 C3' CONECT H16 1 C3' END HET RZ0 33 HETNAM RZ0 N-butyl-4-sulfamoylbenzamide FORMUL RZ0 C11 H16 N2 O3 S1 RESIDUE RZ1 36 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT F2'1 1 C2' CONECT F3'1 1 C3' CONECT F4'1 1 C4' CONECT F5'1 1 C5' CONECT F2'2 1 C2' CONECT F3'2 1 C3' CONECT F4'2 1 C4' CONECT F5'2 1 C5' CONECT F5'3 1 C5' CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4 F2'1 F2'2 C1' C3' CONECT O2S 1 S CONECT C3' 4 F3'1 F3'2 C2' C4' CONECT N3S 3 S HN3S HN3A CONECT C4' 4 F4'1 F4'2 C3' C5' CONECT C5' 4 F5'1 F5'2 F5'3 C4' CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HN3S 1 N3S CONECT HN3A 1 N3S END HET RZ1 36 HETNAM RZ1 N-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4-sulfamoylbenza HETNAM 2 RZ1 mide FORMUL RZ1 C12 H9 F9 N2 O3 S1 RESIDUE RZ4 26 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 4 CE H1 H1A H1B CONECT C2 4 CE H2 H2A H2B CONECT C3 4 CE H3 H3A H3B CONECT CA 4 C N CB HA CONECT CB 4 CA OG HB HBA CONECT CE 4 C1 C2 C3 OG CONECT OG 2 CB CE CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HXT 1 OXT CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB END HET RZ4 26 HETNAM RZ4 O-tert-butyl-L-serine FORMUL RZ4 C7 H15 N1 O3 RESIDUE RZ5 36 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4 C1' C3' H2' H2'A CONECT O2S 1 S CONECT C3' 4 C2' C4' H3' H3'A CONECT N3S 3 S HN3S HN3A CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' H5' H5'A H5'B CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT HN3S 1 N3S CONECT HN3A 1 N3S CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5'B 1 C5' END HET RZ5 36 HETNAM RZ5 N-pentyl-4-sulfamoylbenzamide FORMUL RZ5 C12 H18 N2 O3 S1 RESIDUE RZ7 39 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT F2'1 1 C2' CONECT F3'1 1 C3' CONECT F4'1 1 C4' CONECT F5'1 1 C5' CONECT F6'1 1 C6' CONECT F2'2 1 C2' CONECT F3'2 1 C3' CONECT F4'2 1 C4' CONECT F5'2 1 C5' CONECT F6'2 1 C6' CONECT F6'3 1 C6' CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4 F2'1 F2'2 C1' C3' CONECT O2S 1 S CONECT C3' 4 F3'1 F3'2 C2' C4' CONECT N3S 3 S HN3S HN3A CONECT C4' 4 F4'1 F4'2 C3' C5' CONECT C5' 4 F5'1 F5'2 C4' C6' CONECT C6' 4 F6'1 F6'2 F6'3 C5' CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HN3S 1 N3S CONECT HN3A 1 N3S END HET RZ7 39 HETNAM RZ7 4-sulfamoyl-N-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl) HETNAM 2 RZ7 benzamide FORMUL RZ7 C13 H9 F11 N2 O3 S1 RESIDUE RZ8 39 CONECT S 4 C4 O1S O2S N3S CONECT N' 3 C7 C1' HN' CONECT O' 1 C7 CONECT C1 3 C3 C5 C7 CONECT C2 3 C3 C4 H2 CONECT C3 3 C1 C2 H3 CONECT C4 3 S C2 C6 CONECT C5 3 C1 C6 H5 CONECT C6 3 C4 C5 H6 CONECT C7 3 N' O' C1 CONECT C1' 4 N' C2' H1' H1'A CONECT O1S 1 S CONECT C2' 4 C1' C3' H2' H2'A CONECT O2S 1 S CONECT C3' 4 C2' C4' H3' H3'A CONECT N3S 3 S HN3S HN3A CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' H5' H5'A CONECT C6' 4 C5' H6' H6'A H6'B CONECT HN' 1 N' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT HN3S 1 N3S CONECT HN3A 1 N3S CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H6'B 1 C6' END HET RZ8 39 HETNAM RZ8 N-hexyl-4-sulfamoylbenzamide FORMUL RZ8 C13 H20 N2 O3 S1 RESIDUE RZD 60 CONECT P 4 O1P O2P O3P O4P CONECT C1 4 N1 C4 C6 H1 CONECT N1 3 C1 C2 C5 CONECT O1 1 C6 CONECT C2 4 N1 C3 H2 H2A CONECT N2 3 C6 C7 HN2 CONECT O2 1 C11 CONECT C3 4 C2 C4 H3 H3A CONECT N3 3 C22 C23 HN3 CONECT C4 4 C1 C3 H4 H4A CONECT N4 3 C9 C11 HN4 CONECT C5 4 N1 C9 H5 H5A CONECT C6 3 C1 O1 N2 CONECT C7 4 N2 C8 H7 H7A CONECT C8 4 C7 C21 H8 H8A CONECT C9 4 N4 C5 C10 H9 CONECT C10 4 C9 O4P H10 H10A CONECT C11 3 O2 N4 C12 CONECT C12 4 C11 H12 H12A H12B CONECT O1P 2 P HO1P CONECT C21 3 C8 C22 C24 CONECT C22 3 N3 C21 H22 CONECT C23 3 N3 C24 C28 CONECT C24 3 C21 C23 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT O4P 2 P C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO1P 1 O1P CONECT HO2P 1 O2P END HET RZD 60 HETNAM RZD (2R)-2-(acetylamino)-3-[(2S)-2-{[2-(1H-indol-3-yl)ethyl HETNAM 2 RZD ]carbamoyl}pyrrolidin-1-yl]propyl dihydrogen phosphate FORMUL RZD C20 H29 N4 O6 P1 RESIDUE RZW 36 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 O14 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O16 CONECT C6 3 C1 C5 O18 CONECT N7 3 C2 C8 C13 CONECT C8 3 N7 C9 O12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 C11 CONECT C11 4 C10 H11 H11A H11B CONECT O12 1 C8 CONECT C13 4 N7 H13 H13A H13B CONECT O14 2 C3 C15 CONECT C15 4 O14 H15 H15A H15B CONECT O16 2 C5 C17 CONECT C17 4 O16 H17 H17A H17B CONECT O18 2 C6 C19 CONECT C19 4 O18 H19 H19A H19B CONECT H4 1 C4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET RZW 36 HETNAM RZW 5,6,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one FORMUL RZW C14 H17 N1 O4 RESIDUE RZX 46 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N9 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 HN7 CONECT C8 3 N7 N9 S10 CONECT N9 2 C2 C8 CONECT S10 3 C8 C11 O18 CONECT C11 4 S10 C12 H11 H11A CONECT C12 3 C11 N13 C17 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O19 CONECT C17 3 C12 C16 C25 CONECT O18 1 S10 CONECT O19 2 C16 C20 CONECT C20 4 O19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 O23 H22 H22A CONECT O23 2 C22 C24 CONECT C24 4 O23 H24 H24A H24B CONECT C25 4 C17 H25 H25A H25B CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET RZX 46 HETSYN RZX Rabeprazole HETNAM RZX 2-[(R)-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]meth HETNAM 2 RZX yl}sulfinyl]-1H-benzimidazole FORMUL RZX C18 H21 N3 O3 S1 RESIDUE S 1 END HET S 1 HETNAM S SULFUR ATOM FORMUL S S1 RESIDUE S00 78 CONECT C7 4 S8 C4 H7 H7A CONECT S8 4 C7 O12 O13 N9 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT O12 1 S8 CONECT O13 1 S8 CONECT C15 4 C16 C20 C14 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C15 C19 H20 H20A CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C14 C11 H10 CONECT C14 4 C15 C10 H14 H14A CONECT C11 3 C10 O31 N21 CONECT O31 1 C11 CONECT N21 3 C11 C22 C25 CONECT C22 4 N21 C26 C23 H22 CONECT C26 3 C22 O30 N27 CONECT O30 1 C26 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N21 C24 H25 H25A CONECT N27 3 C26 C28 HN27 CONECT C28 4 N27 C29 H28 H28A CONECT C29 3 C28 C33 C32 CONECT C33 3 C29 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C37 C36 CONECT C37 3 C35 N38 N39 CONECT N38 2 C37 HN38 CONECT N39 3 C37 HN39 HN3A CONECT C36 3 C35 C32 H36 CONECT C32 3 C29 C36 H32 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HN38 1 N38 CONECT HN39 1 N39 CONECT HN3A 1 N39 CONECT H36 1 C36 CONECT H32 1 C32 END HET S00 78 HETNAM S00 N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimi HETNAM 2 S00 doylbenzyl)-L-prolinamide FORMUL S00 C29 H39 N5 O4 S1 RESIDUE S01 58 CONECT C1 3 C2 C10 C29 CONECT C2 3 C1 C4 H2 CONECT C4 3 C2 C6 H4 CONECT C6 3 C4 CL7 C8 CONECT CL7 1 C6 CONECT C8 3 C6 C10 H8 CONECT C10 3 C1 C8 C11 CONECT C11 4 C10 C14 H111 H112 CONECT C14 4 C11 C17 H141 H142 CONECT C17 3 C14 C18 C27 CONECT C18 3 C17 N19 C29 CONECT N19 2 C18 C20 CONECT C20 3 N19 C22 H20 CONECT C22 3 C20 C23 C27 CONECT C23 4 C22 H231 H232 H233 CONECT C27 3 C17 C22 H27 CONECT C29 3 C1 C18 C30 CONECT C30 3 C29 C31 C41 CONECT C31 4 C30 C34 H311 H312 CONECT C34 4 C31 N37 H341 H342 CONECT N37 3 C34 C38 C44 CONECT C38 4 N37 C41 H381 H382 CONECT C41 4 C30 C38 H411 H412 CONECT C44 3 N37 O45 C46 CONECT O45 1 C44 CONECT C46 4 C44 C49 H461 H462 CONECT C49 3 C46 C50 C57 CONECT C50 3 C49 C52 H50 CONECT C52 3 C50 N54 H52 CONECT N54 2 C52 C55 CONECT C55 3 N54 C57 H55 CONECT C57 3 C49 C55 H57 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H27 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H55 1 C55 CONECT H57 1 C57 END HET S01 58 HETNAM S01 1-[4-(8-CHLORO-3-METHYL-5,6-DIHYDRO-BENZO[5,6]CYCLOHEPT HETNAM 2 S01 A[1,2-B]PYRIDIN-11-YLIDENE)-PIPERIDIN-1-YL]-2-PYRIDIN-4 HETNAM 3 S01 -YL-ETHANONE FORMUL S01 C27 H26 Cl1 N3 O1 RESIDUE S02 57 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' CA' H5'1 H5'2 CONECT CA' 4 C5' OB' HA1 HA2 CONECT OB' 2 CA' C1A CONECT C1A 4 OB' C6A C2A H1A CONECT C6A 4 C1A C5A H6A1 H6A2 CONECT C2A 4 C1A C3A H2A1 H2A2 CONECT C3A 4 C2A C4A H3A1 H3A2 CONECT C4A 3 C3A C7A C5A CONECT C7A 3 C4A C7B H7A CONECT C5A 4 C6A C4A H5A1 H5A2 CONECT C1B 4 C6B C2B OC' H1B CONECT C6B 4 C1B C5B H6B1 H6B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 3 C3B C7B C5B CONECT C7B 3 C7A C4B H7B CONECT C5B 4 C6B C4B H5B1 H5B2 CONECT OC' 2 C1B CD' CONECT CD' 4 OC' C3' HD'1 HD'2 CONECT C3' 4 CD' O3' H3'1 H3'2 CONECT O3' 2 C3' HO3' CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HA1 1 CA' CONECT HA2 1 CA' CONECT H1A 1 C1A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H7A 1 C7A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H1B 1 C1B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H7B 1 C7B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO3' 1 O3' END HET S02 57 HETSYN S02 STILBENEDIETHER NUCLEOTIDE LINKER HETNAM S02 PHOSPHORIC ACID MONO-[2-(4-{2-[4-(2-HYDROXY-ETHOXY)-CYC HETNAM 2 S02 LOHEXYLIDENE]-ETHYLIDENE}-CYCLOHEXYLOXY) -ETHYL] ESTER FORMUL S02 C18 H31 O7 P1 RESIDUE S03 59 CONECT N33 3 C1 H331 H332 CONECT C1 3 N33 N6 C2 CONECT N6 2 C1 C5 CONECT C5 3 N6 N4 H5 CONECT C2 3 C1 C9 C3 CONECT C9 3 C2 C10 C8 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O16 C15 CONECT O16 2 C14 C17 CONECT C17 4 O16 H171 H172 H173 CONECT C15 3 C10 C14 H15 CONECT C8 3 C9 N7 H8 CONECT C3 3 C2 N4 N7 CONECT N4 2 C5 C3 CONECT N7 3 C8 C3 C18 CONECT C18 3 N7 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 C24 CONECT C24 4 C21 N26 H241 H242 CONECT N26 3 C24 C27 C31 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C31 4 N26 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C28 C30 O32 H29 CONECT O32 2 C29 H32 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H32 1 O32 END HET S03 59 HETNAM S03 1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRI HETNAM 2 S03 MIDIN-7-YL]BENZYL}PIPERIDIN-4-OL FORMUL S03 C25 H27 N5 O2 RESIDUE S04 78 CONECT C7 4 S8 C6 H7 H7A CONECT S8 4 C7 O15 O16 N9 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C32 H2 CONECT C32 3 C2 C4 H32 CONECT C4 3 C32 C5 H4 CONECT C5 3 C6 C4 H5 CONECT O15 1 S8 CONECT O16 1 S8 CONECT C12 4 C35 C39 C11 H12 CONECT C35 4 C12 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C12 C38 H39 H39A CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C11 C13 H10 CONECT C11 4 C12 C10 H11 H11A CONECT C13 3 C10 O17 N14 CONECT O17 1 C13 CONECT N14 3 C13 C18 C25 CONECT C18 4 N14 C19 C23 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT C23 4 C18 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N14 C24 H25 H25A CONECT N21 3 C19 C22 HN21 CONECT C22 4 N21 C26 H22 H22A CONECT C26 3 C22 C27 C33 CONECT C27 3 C26 C28 C29 CONECT C28 4 C27 N34 H28 H28A CONECT N34 3 C28 HN34 HN3A CONECT C29 3 C27 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 CL3 C33 CONECT CL3 1 C31 CONECT C33 3 C26 C31 H33 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H32 1 C32 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN34 1 N34 CONECT HN3A 1 N34 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 END HET S04 78 HETNAM S04 N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomet HETNAM 2 S04 hyl)-5-chlorobenzyl]-L-prolinamide FORMUL S04 C29 H39 Cl1 N4 O4 S1 RESIDUE S05 45 CONECT C1 3 C2 C6 C16 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 C21 CONECT C6 3 C1 N5 C13 CONECT C13 3 C6 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C1 C15 H16 CONECT C21 3 N5 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 C28 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 C38 H26 CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 N23 C27 H28 H28A CONECT C38 3 C26 N39 C42 CONECT N39 3 C38 C40 HN39 CONECT C40 3 N39 N41 H40 CONECT N41 2 C40 C42 CONECT C42 3 C38 N41 H42 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H40 1 C40 CONECT H42 1 C42 CONECT HN39 1 N39 END HET S05 45 HETNAM S05 3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperi HETNAM 2 S05 din-1-yl]methanone FORMUL S05 C18 H22 N4 O1 RESIDUE S06 46 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C9 H18 CONECT C9 3 C10 C18 C8 CONECT C8 4 C9 C7 N1 H8 CONECT C7 4 C8 C1 H71 H72 CONECT N1 3 C8 O7 HN1 CONECT O7 2 N1 C1 CONECT C1 4 C7 O7 O5 C2 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET S06 46 HETSYN S06 (1R)-3'-(2-naphthyl)-spiro[1,5-anhydro-D-glucitol-1,5'- HETSYN 2 S06 isoxazoline] HETNAM S06 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1 HETNAM 2 S06 ,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol FORMUL S06 C18 H21 N1 O6 RESIDUE S0A 31 CONECT C15 3 C14 C13 H1 CONECT C14 3 C15 C11 H2 CONECT C13 3 C15 C12 H3 CONECT C11 3 C14 C9 H4 CONECT C12 3 C13 C9 H5 CONECT C9 3 C11 C12 N6 CONECT C1 3 N6 N3 O8 CONECT C4 4 C5 C2 H6 H7 CONECT C5 4 C4 C2 H8 H9 CONECT C2 4 C4 C5 C7 H10 CONECT C10 4 C7 H11 H12 H13 CONECT C7 4 C2 C10 N3 H14 CONECT N6 3 C9 C1 H15 CONECT N3 3 C1 C7 H16 CONECT O8 1 C1 CONECT H1 1 C15 CONECT H2 1 C14 CONECT H3 1 C13 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C2 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C7 CONECT H15 1 N6 CONECT H16 1 N3 END HET S0A 31 HETNAM S0A 1-[(1R)-1-cyclopropylethyl]-3-phenylurea FORMUL S0A C12 H16 N2 O1 RESIDUE S0B 31 CONECT C15 3 C13 C14 H1 CONECT C13 3 C15 C11 H2 CONECT C14 3 C15 C12 H3 CONECT C11 3 C13 C10 H4 CONECT C12 3 C14 C10 H5 CONECT C10 3 C11 C12 C9 CONECT C1 3 N4 N3 S2 CONECT C7 4 C5 N4 H7 H8 CONECT C5 4 C7 C8 S2 H9 CONECT C8 4 C5 H10 H11 H12 CONECT C9 4 C10 C6 H13 H14 CONECT C6 4 C9 N3 H15 H16 CONECT N4 2 C1 C7 CONECT N3 3 C1 C6 H19 CONECT S2 2 C1 C5 CONECT H1 1 C15 CONECT H2 1 C13 CONECT H3 1 C14 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C5 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H19 1 N3 END HET S0B 31 HETNAM S0B (5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol HETNAM 2 S0B -2-amine FORMUL S0B C12 H16 N2 S1 RESIDUE S0C 28 CONECT C7 3 C6 N8 H1 CONECT C6 3 C7 S5 H2 CONECT C4 3 N8 N3 S5 CONECT C1 3 C9 N3 O2 CONECT C14 4 C13 C11 H3 H4 CONECT C13 4 C14 C12 H5 H6 CONECT C11 4 C14 C10 H7 H8 CONECT C12 4 C13 C10 H9 H10 CONECT C10 4 C11 C12 C9 H11 CONECT C9 4 C1 C10 H12 H13 CONECT N8 2 C7 C4 CONECT N3 3 C4 C1 H14 CONECT O2 1 C1 CONECT S5 2 C6 C4 CONECT H1 1 C7 CONECT H2 1 C6 CONECT H3 1 C14 CONECT H4 1 C14 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C10 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 N3 END HET S0C 28 HETNAM S0C 2-cyclopentyl-N-(1,3-thiazol-2-yl)acetamide FORMUL S0C C10 H14 N2 O1 S1 RESIDUE S0D 25 CONECT C15 3 C14 C12 H1 CONECT C14 3 C15 C13 H2 CONECT C12 3 C15 C9 H3 CONECT C13 3 C14 C10 H4 CONECT C8 3 C2 N5 H5 CONECT C6 3 C2 N7 H6 CONECT C2 3 C8 C6 C1 CONECT C9 3 C12 C10 N3 CONECT C10 3 C13 C9 N4 CONECT C1 3 C2 N3 N4 CONECT C11 4 N7 H7 H8 H9 CONECT N5 2 C8 N7 CONECT N3 3 C9 C1 H10 CONECT N4 2 C10 C1 CONECT N7 3 C6 C11 N5 CONECT H1 1 C15 CONECT H2 1 C14 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C8 CONECT H6 1 C6 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 N3 END HET S0D 25 HETNAM S0D 2-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazole FORMUL S0D C11 H10 N4 RESIDUE S0E 19 CONECT C10 3 C9 C7 H1 CONECT C9 3 C10 C6 H2 CONECT C8 3 C7 C5 H3 CONECT C7 3 C10 C8 C4 CONECT C6 3 C9 C5 N2 CONECT C5 3 C8 C6 S3 CONECT C1 3 N2 N11 S3 CONECT C4 4 C7 F12 F13 F14 CONECT N2 2 C6 C1 CONECT N11 3 C1 H4 H5 CONECT F12 1 C4 CONECT F13 1 C4 CONECT F14 1 C4 CONECT S3 2 C5 C1 CONECT H1 1 C10 CONECT H2 1 C9 CONECT H3 1 C8 CONECT H4 1 N11 CONECT H5 1 N11 END HET S0E 19 HETNAM S0E 6-(trifluoromethyl)-1,3-benzothiazol-2-amine FORMUL S0E C8 H5 F3 N2 S1 RESIDUE S0F 23 CONECT C13 3 C11 C8 H1 CONECT C14 3 C12 C8 H2 CONECT C11 3 C13 C9 H3 CONECT C12 3 C14 C9 H4 CONECT C5 3 C4 N2 H5 CONECT C8 3 C13 C14 C7 CONECT C9 3 C11 C12 BR1 CONECT C4 3 C5 C7 S3 CONECT C1 3 N2 N6 S3 CONECT C7 4 C8 C4 H6 H7 CONECT N2 2 C5 C1 CONECT N6 3 C1 H8 H9 CONECT S3 2 C4 C1 CONECT BR1 1 C9 CONECT H1 1 C13 CONECT H2 1 C14 CONECT H3 1 C11 CONECT H4 1 C12 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 N6 CONECT H9 1 N6 END HET S0F 23 HETNAM S0F 5-(4-bromobenzyl)-1,3-thiazol-2-amine FORMUL S0F C10 H9 Br1 N2 S1 RESIDUE S0G 32 CONECT C3 3 C1 C6 N7 CONECT C1 3 C3 N2 N10 CONECT C6 3 C3 N5 O9 CONECT C4 3 N5 N2 O8 CONECT C16 4 C15 C14 H1 H2 CONECT C15 4 C16 C12 H3 H4 CONECT C14 4 C16 C13 H5 H6 CONECT C12 4 C15 N7 H7 H8 CONECT C13 4 C14 N7 H9 H10 CONECT C11 4 N2 H11 H12 H13 CONECT N5 3 C6 C4 H14 CONECT N7 3 C3 C12 C13 CONECT N2 3 C1 C4 C11 CONECT N10 3 C1 H15 H16 CONECT O9 1 C6 CONECT O8 1 C4 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 N5 CONECT H15 1 N10 CONECT H16 1 N10 END HET S0G 32 HETNAM S0G 6-amino-1-methyl-5-(piperidin-1-yl)pyrimidine-2,4(1H,3H HETNAM 2 S0G )-dione FORMUL S0G C10 H16 N4 O2 RESIDUE S0H 17 CONECT P1 4 C2 O13 O14 O15 CONECT C2 4 P1 C3 H21 H22 CONECT C3 4 C2 O6 C1 H3 CONECT O6 2 C3 HO6 CONECT C1 4 C3 H11 H12 H13A CONECT O13 2 P1 H13 CONECT O14 1 P1 CONECT O15 2 P1 H15 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H13 1 O13 CONECT H15 1 O15 END HET S0H 17 HETNAM S0H (S)-2-HYDROXYPROPYLPHOSPHONIC ACID FORMUL S0H C3 H9 O4 P1 RESIDUE S0I 32 CONECT C18 3 C16 C17 H1 CONECT C16 3 C18 C12 H2 CONECT C17 3 C18 C13 H3 CONECT C15 3 C11 C10 H4 CONECT C11 3 C15 C6 H5 CONECT C12 3 C16 C7 H6 CONECT C13 3 C17 C7 H7 CONECT C10 3 C15 C5 H8 CONECT C6 3 C11 C2 H9 CONECT C7 3 C12 C13 C3 CONECT C5 3 C10 C2 N9 CONECT C2 3 C6 C5 N1 CONECT C8 3 C4 N9 O14 CONECT C4 4 C8 N1 H10 H11 CONECT C3 4 C7 N1 H12 H13 CONECT N9 3 C5 C8 H14 CONECT N1 3 C2 C4 C3 CONECT O14 1 C8 CONECT H1 1 C18 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 C15 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C10 CONECT H9 1 C6 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 N9 END HET S0I 32 HETNAM S0I 4-benzyl-3,4-dihydroquinoxalin-2(1H)-one FORMUL S0I C15 H14 N2 O1 RESIDUE S0J 38 CONECT C3 3 C4 C2 H1 CONECT C15 3 C14 S16 H2 CONECT C4 3 C3 C14 C5 CONECT C14 3 C15 C4 N19 CONECT C2 3 C3 C1 N7 CONECT C5 3 C4 C6 N7 CONECT C17 3 N19 N18 S16 CONECT C11 4 C10 C12 H3 H4 CONECT C10 4 C11 C9 H5 H6 CONECT C12 4 C11 O13 H7 H8 CONECT C9 4 C10 C8 O13 H9 CONECT C1 4 C2 H10 H11 H12 CONECT C6 4 C5 H13 H14 H15 CONECT C8 4 C9 N7 H16 H17 CONECT N19 2 C14 C17 CONECT N7 3 C2 C5 C8 CONECT N18 3 C17 H18 H19 CONECT O13 2 C12 C9 CONECT S16 2 C15 C17 CONECT H1 1 C3 CONECT H2 1 C15 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C9 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 N18 CONECT H19 1 N18 END HET S0J 38 HETNAM S0J 4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H- HETNAM 2 S0J pyrrol-3-yl}-1,3-thiazol-2-amine FORMUL S0J C14 H19 N3 O1 S1 RESIDUE S0K 36 CONECT C9 3 C11 C4 H1 CONECT C11 3 C9 C6 H2 CONECT C4 3 C9 C1 H3 CONECT C6 3 C11 C2 H4 CONECT C17 3 C19 C14 H5 CONECT C19 3 C17 S20 H6 CONECT C18 3 C14 S20 H7 CONECT C14 3 C17 C18 C10 CONECT C1 3 C4 C2 N3 CONECT C2 3 C6 C1 N5 CONECT C10 3 C14 N5 O15 CONECT C7 4 C12 N3 H8 H9 CONECT C8 4 C13 N3 H10 H11 CONECT C12 4 C7 O16 H12 H13 CONECT C13 4 C8 O16 H14 H15 CONECT N3 3 C1 C7 C8 CONECT N5 3 C2 C10 H16 CONECT O15 1 C10 CONECT O16 2 C12 C13 CONECT S20 2 C19 C18 CONECT H1 1 C9 CONECT H2 1 C11 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C17 CONECT H6 1 C19 CONECT H7 1 C18 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 N5 END HET S0K 36 HETNAM S0K N-[2-(morpholin-4-yl)phenyl]thiophene-3-carboxamide FORMUL S0K C15 H16 N2 O2 S1 RESIDUE S0N 108 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 C03 C04 C36 CONECT C03 4 C02 H03 H03A H03B CONECT C04 4 C02 O05 H04 H04A CONECT O05 2 C04 P06 CONECT P06 4 O05 O07 O08 O09 CONECT O07 2 P06 HO07 CONECT O08 1 P06 CONECT O09 2 P06 P10 CONECT P10 4 O09 O11 O12 O13 CONECT O11 1 P10 CONECT O12 2 P10 HO12 CONECT O13 2 P10 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 4 C14 O16 C30 H15 CONECT O16 2 C15 C17 CONECT C17 4 O16 N18 C28 H17 CONECT N18 3 C17 C19 C27 CONECT C19 3 N18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 C27 CONECT C22 3 C21 N23 N24 CONECT N23 3 C22 HN23 HN2A CONECT N24 2 C22 C25 CONECT C25 3 N24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 N18 C21 N26 CONECT C28 4 C17 O29 C30 H28 CONECT O29 2 C28 HO29 CONECT C30 4 C15 C28 O31 H30 CONECT O31 2 C30 P32 CONECT P32 4 O31 O33 O34 O35 CONECT O33 2 P32 HO33 CONECT O34 2 P32 HO34 CONECT O35 1 P32 CONECT C36 4 C02 O37 C38 H36 CONECT O37 2 C36 HO37 CONECT C38 3 C36 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 HN40 CONECT C41 4 N40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 O44 N45 CONECT O44 1 C43 CONECT N45 3 C43 C46 HN45 CONECT C46 4 N45 C47 H46 H46A CONECT C47 4 C46 N48 H47 H47A CONECT N48 3 C47 C49 HN48 CONECT C49 3 N48 O50 C51 CONECT O50 1 C49 CONECT C51 4 C49 C52 H51 H51A CONECT C52 4 C51 C53 H52 H52A CONECT C53 3 C52 O54 C55 CONECT O54 1 C53 CONECT C55 3 C53 C56 C60 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C55 C59 C61 CONECT C61 3 C60 O62 O63 CONECT O62 1 C61 CONECT O63 2 C61 HO63 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H03B 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT HO07 1 O07 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H25 1 C25 CONECT H28 1 C28 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT HO33 1 O33 CONECT HO34 1 O34 CONECT H36 1 C36 CONECT HO37 1 O37 CONECT HN40 1 N40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HN45 1 N45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT HN48 1 N48 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT HO63 1 O63 END HET S0N 108 HETNAM S0N o-succinylbenzoyl-N-coenzyme A FORMUL S0N C32 H45 N8 O20 P3 RESIDUE S10 33 CONECT O15 1 C10 CONECT C10 3 O15 O11 N9 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT N9 3 C10 C8 H9 CONECT C8 4 N9 C7 H8C1 H8C2 CONECT C7 4 C8 C6 H7C1 H7C2 CONECT C6 4 C7 N5 H6C1 H6C2 CONECT N5 3 C6 C4 H5 CONECT C4 3 N5 O14 O3 CONECT O14 1 C4 CONECT O3 2 C4 C2 CONECT C2 4 O3 C1 H2C1 H2C2 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H9 1 N9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 N5 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET S10 33 HETNAM S10 DIETHYL PROPANE-1,3-DIYLBISCARBAMATE FORMUL S10 C9 H18 N2 O4 RESIDUE S11 49 CONECT N1 2 C2 C5 CONECT C2 3 N1 C3 C12 CONECT C3 3 C2 N4 S1 CONECT N4 3 C3 C5 C15 CONECT C5 3 N1 N4 CA CONECT C6 3 S1 C7 C11 CONECT S1 2 C3 C6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 CL1 C9 CONECT CL1 1 C8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 CL2 C11 CONECT CL2 1 C10 CONECT C11 3 C6 C10 H11 CONECT C12 4 C2 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 N4 C16 H151 H152 CONECT C16 3 C15 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 N19 H20 CONECT N19 2 C20 C18 CONECT C18 3 N19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT CA 4 C5 O22 HA1 HA2 CONECT O22 2 CA C23 CONECT C23 3 O22 N24 O25 CONECT N24 3 C23 H241 H242 CONECT O25 1 C23 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H241 1 N24 CONECT H242 1 N24 END HET S11 49 HETNAM S11 5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL- HETNAM 2 S11 METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE FORMUL S11 C20 H20 Cl2 N4 O2 S1 RESIDUE S12 81 CONECT C 3 CA O OXT CONECT N 3 CA H H2 CONECT P 4 OG O2 O3 O4 CONECT OG 2 P CB CONECT C2 4 O2 C3 H2B H2A CONECT O2 2 P C2 CONECT C3 4 C2 C4 O11 H3 CONECT O3 1 P CONECT C4 4 C3 O52 H4 H4A CONECT O4 2 P H22 CONECT C5 3 C6 O51 O52 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H23 CONECT C8 4 C7 C9 H8 H24 CONECT C9 4 C8 C10 H9 H9A CONECT CA 4 C N CB HA CONECT CB 4 OG CA HB2 HB3 CONECT C10 4 C9 C11 H10 H25 CONECT C11 4 C10 C12 H11 H26 CONECT O11 2 C3 HO11 CONECT C12 4 C11 C13 H12 H27 CONECT C13 3 C12 C14 H28 CONECT C14 3 C13 H14 C15 CONECT O51 1 C5 CONECT O52 2 C4 C5 CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H2B 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT C15 4 C14 C16 H30 H31 CONECT C16 4 C15 C17 H32 H33 CONECT C17 4 C16 C18 H34 H35 CONECT C18 4 C17 C19 H36 H37 CONECT C19 4 C18 C20 H38 H39 CONECT C20 4 C19 C21 H40 H41 CONECT C21 4 C20 C22 H42 H43 CONECT C22 4 C21 H44 H45 H46 CONECT H22 1 O4 CONECT H23 1 C7 CONECT H24 1 C8 CONECT H25 1 C10 CONECT H26 1 C11 CONECT H27 1 C12 CONECT H28 1 C13 CONECT HXT 1 OXT CONECT H30 1 C15 CONECT H31 1 C15 CONECT H32 1 C16 CONECT H33 1 C16 CONECT H34 1 C17 CONECT H35 1 C17 CONECT H36 1 C18 CONECT H37 1 C18 CONECT H38 1 C19 CONECT H39 1 C19 CONECT H40 1 C20 CONECT H41 1 C20 CONECT H42 1 C21 CONECT H43 1 C21 CONECT H44 1 C22 CONECT H45 1 C22 CONECT H46 1 C22 END HET S12 81 HETSYN S12 1-oleoyl-2-hydroxy-sn-glycero-3-phospho-L-serine HETNAM S12 O-[(S)-hydroxy{[(2S)-2-hydroxy-3-(octadec-9-enoyloxy)pr HETNAM 2 S12 opyl]oxy}phosphoryl]-L-serine FORMUL S12 C24 H46 N1 O9 P1 RESIDUE S13 43 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C15 C13 CONECT C15 4 C12 H151 H152 H153 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C8 CONECT C8 4 C9 C7 N1 H8 CONECT C7 4 C8 C1 H71 H72 CONECT N1 3 C8 O7 HN1 CONECT O7 2 N1 C1 CONECT C1 4 C7 O7 O5 C2 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET S13 43 HETSYN S13 (1R)-3'-(4-methylphenyl)-spiro[1,5-anhydro-D-glucitol-1 HETSYN 2 S13 ,5'-isoxazoline] HETNAM S13 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylpheny HETNAM 2 S13 l)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol FORMUL S13 C15 H21 N1 O6 RESIDUE S14 56 CONECT C1 3 C2 N6 N9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 N6 H5 CONECT N6 3 C1 C5 N7 CONECT N7 2 N6 C8 CONECT C8 3 N7 N9 H8 CONECT N9 2 C1 C8 CONECT C14 3 C4 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C24 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C24 4 C17 C25 C28 H24 CONECT C25 4 C24 C26 N30 H25 CONECT C26 3 C25 N27 O32 CONECT N27 3 C26 C43 C46 CONECT C28 3 C24 O33 N34 CONECT N30 3 C25 H301 H302 CONECT O32 1 C26 CONECT O33 1 C28 CONECT N34 3 C28 C35 C39 CONECT C35 4 N34 H351 H352 H353 CONECT C39 4 N34 H391 H392 H393 CONECT C43 4 N27 C44 H431 H432 CONECT C44 4 C43 C45 F53 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 N27 C45 H461 H462 CONECT F53 1 C44 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 END HET S14 56 HETNAM S14 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3 HETNAM 2 S14 S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2 HETNAM 3 S14 ,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM FORMUL S14 C22 H25 F1 N6 O2 RESIDUE S17 51 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 BR1 CE2 CONECT BR1 1 CZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HBC1 HBC2 CONECT CA 4 CB C N HA CONECT C 3 CA O OAT CONECT O 1 C CONECT OAT 2 C CAA CONECT CAA 4 OAT HAA1 HAA2 HAA3 CONECT N 3 CA CAV H CONECT CAV 3 N OAC CAP CONECT OAC 1 CAV CONECT CAP 4 CAV CAN HAP1 HAP2 CONECT CAN 4 CAP CAL HAN1 HAN2 CONECT CAL 4 CAN CAK HAL1 HAL2 CONECT CAK 4 CAL CAM HAK1 HAK2 CONECT CAM 4 CAK CAO HAM1 HAM2 CONECT CAO 4 CAM CAU HAO1 HAO2 CONECT CAU 3 CAO OAB NAR CONECT OAB 1 CAU CONECT NAR 3 CAU OAE HAR CONECT OAE 2 NAR HAE CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR 1 NAR CONECT HAE 1 OAE END HET S17 51 HETNAM S17 methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phe HETNAM 2 S17 nylalaninate FORMUL S17 C18 H25 Br1 N2 O5 RESIDUE S19 47 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C25 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C24 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 N8 C20 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 N18 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 C16 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 O14 H13 H13A CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H15 H15A CONECT C16 4 C11 C15 N17 H16 CONECT N17 3 C16 HN17 HN1A CONECT N18 2 C9 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C7 C19 C21 CONECT C21 3 C20 N22 O23 CONECT N22 3 C21 HN22 HN2A CONECT O23 1 C21 CONECT C24 3 C5 C25 H24 CONECT C25 3 C2 C24 H25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN6 1 N6 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H24 1 C24 CONECT H25 1 C25 END HET S19 47 HETSYN S19 GSK143 HETNAM S19 2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[( HETNAM 2 S19 4-methylphenyl)amino]pyrimidine-5-carboxamide FORMUL S19 C17 H22 N6 O2 RESIDUE S1A 81 CONECT C1 3 C2 O1 O18 CONECT C2 4 C1 C3 C19 H2 CONECT C3 4 C2 C4 O3 O7 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 C21 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 C22 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C11 C13 O12 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C25 O18 H17 CONECT C19 4 C2 H191 H192 H193 CONECT C20 4 O4 H201 H202 H203 CONECT C21 4 C6 H211 H212 H213 CONECT C22 4 C8 H221 H222 H223 CONECT C23 4 O11 H231 H232 H233 CONECT C24 4 O12 H241 H242 H243 CONECT C25 3 C17 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O1 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C4 C20 CONECT O5 2 C5 HA CONECT O7 2 C3 C7 CONECT O11 2 C11 C23 CONECT O12 2 C12 C24 CONECT O18 2 C1 C17 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H3 1 O3 CONECT HA 1 O5 END HET S1A 81 HETNAM S1A SORAPHEN A FORMUL S1A C29 H44 O8 RESIDUE S1H 65 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB S1 CONECT OXT 2 C HXT CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT S1 4 OG C1 O1S O2S CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET S1H 65 HETNAM S1H 1-HEXADECANOSULFONYL-O-L-SERINE FORMUL S1H C19 H39 N1 O5 S1 RESIDUE S1P 63 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 P22 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT P22 4 O1 O23 O24 O25 CONECT O23 2 P22 HO23 CONECT O24 2 P22 HO24 CONECT O25 1 P22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO23 1 O23 CONECT HO24 1 O24 END HET S1P 63 HETSYN S1P sphingosine 1-phosphate HETNAM S1P (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydroge HETNAM 2 S1P n phosphate FORMUL S1P C18 H38 N1 O5 P1 RESIDUE S1S 101 CONECT O9 2 C40 HO9 CONECT C40 3 O9 O8 C39 CONECT O8 1 C40 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C15 C37 H38 CONECT C15 4 C38 C16 C14 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C22 C20 CONECT C22 4 C19 C24 C23 H22 CONECT C24 3 C22 O3 O2 CONECT O3 1 C24 CONECT O2 2 C24 HO2 CONECT C23 3 C22 O1 O CONECT O1 2 C23 HO1 CONECT O 1 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H121 H122 CONECT C37 3 C38 O7 N3 CONECT O7 1 C37 CONECT N3 3 C37 C31 HN3 CONECT C31 4 N3 C32 C36 C30 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C31 C35 H361 H362 CONECT C30 3 C31 O6 N2 CONECT O6 1 C30 CONECT N2 3 C30 C27 HN2 CONECT C27 4 N2 C28 C26 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 N1 O5 CONECT N1 3 C29 HN11 HN12 CONECT O5 1 C29 CONECT C26 3 C27 O4 N CONECT O4 1 C26 CONECT N 3 C26 C25 HN CONECT C25 4 N C11 H251 H252 CONECT C11 4 C12 C25 C10 H11 CONECT C10 4 C11 C H101 H102 CONECT C 3 C10 C1 C8 CONECT C1 3 C C2 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C9 HC3 CONECT C9 3 C3 C8 C4 CONECT C8 3 C C9 C7 CONECT C7 3 C8 C6 HC7 CONECT C6 3 C7 C5 HC6 CONECT C5 3 C6 C4 HC5 CONECT C4 3 C9 C5 HC4 CONECT HO9 1 O9 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H38 1 C38 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN3 1 N3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT HN2 1 N2 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN 1 N CONECT H251 1 C25 CONECT H252 1 C25 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC7 1 C7 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HC4 1 C4 END HET S1S 101 HETNAM S1S 2-(4-((9S,10S,14S,Z)-18-(2-AMINO-2-OXOETHYL)-9-(CARBOXY HETNAM 2 S1S METHYL)-14-(NAPHTHALEN-1-YLMETHYL)-8,17,20-TRIOXO-7,16, HETNAM 3 S1S 19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL)PHENYL)MALONIC ACI HETNAM 4 S1S D FORMUL S1S C41 H46 N4 O10 RESIDUE S1T 52 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' C3 H7'1 H7'2 CONECT C3 3 C7' C2 C4 CONECT C2 3 C3 S1 CP1 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 C3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT CP1 4 C2 CP2 OP1 H1 CONECT CP2 4 CP1 HP21 HP22 HP23 CONECT OP1 2 CP1 HP1 CONECT HP1 1 OP1 CONECT H1 1 CP1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP23 1 CP2 END HET S1T 52 HETSYN S1T 2-[(1S)-1-HYDROXYETHYL]-3-DEAZA-THDP HETNAM S1T 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1S)-1 HETNAM 2 S1T -HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIP HETNAM 3 S1T HOSPHATE FORMUL S1T C15 H23 N3 O8 P2 S1 RESIDUE S1Y 52 CONECT S1 4 O2 O3 O4 N5 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT O4 1 S1 CONECT N5 3 S1 C6 HN5 CONECT C6 4 N5 C7 C10 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 N9 H8 H8A CONECT N9 3 C8 C10 C13 CONECT C10 4 C6 N9 C11 H10 CONECT C11 3 C10 O12 H11 CONECT O12 1 C11 CONECT C13 3 N9 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 HN15 CONECT C16 4 N15 C17 C25 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 C21 C24 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 HN23 HN2A CONECT C24 4 N20 C25 H24 H24A CONECT C25 4 C16 C24 H25 H25A CONECT HO3 1 O3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 END HET S1Y 52 HETNAM S1Y [(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl HETNAM 2 S1Y }-2-formylpyrrolidin-3-yl]sulfamic acid FORMUL S1Y C14 H27 N5 O5 S1 RESIDUE S20 53 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C29 CONECT N11 2 C12 C16 CONECT C12 3 N11 N12 C13 CONECT N12 3 C12 HN12 HN1A CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 C18 CONECT C17 4 C14 H17 H17A H17B CONECT C18 4 C16 C19 H18 H18A CONECT C19 4 C2 C18 H19 H19A CONECT N21 2 C22 C26 CONECT C22 3 N21 N22 C23 CONECT N22 3 C22 HN22 HN2A CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 N21 C25 C28 CONECT C27 4 C24 H27 H27A H27B CONECT C28 4 C26 C29 H28 H28A CONECT C29 4 C6 C28 O29 H29 CONECT O29 2 C29 HO29 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT HO29 1 O29 END HET S20 53 HETNAM S20 (1S)-2-(6-amino-4-methylpyridin-2-yl)-1-{3-[2-(6-amino- HETNAM 2 S20 4-methylpyridin-2-yl)ethyl]phenyl}ethanol FORMUL S20 C22 H26 N4 O1 RESIDUE S21 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 O8 C9 CONECT O8 1 C7 CONECT C9 4 C7 C10 H9 H9A CONECT C10 3 C9 O11 C12 CONECT O11 1 C10 CONECT C12 4 C10 F1C F2C F3C CONECT N13 3 C3 O1N O2N CONECT F1C 1 C12 CONECT O1N 1 N13 CONECT F2C 1 C12 CONECT O2N 1 N13 CONECT F3C 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 END HET S21 24 HETNAM S21 4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione FORMUL S21 C10 H6 F3 N1 O4 RESIDUE S22 71 CONECT CAT 4 CAU NAS HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU OAY CAW HAV CONECT OAY 2 CAV HOAY CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW NAS HAX HAXA CONECT NAS 3 CAT CAX CAN CONECT CAN 3 NAS CAO CAM CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO OAQ CAK CONECT OAQ 2 CAP CAR CONECT CAR 4 OAQ HAR HARA HARB CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAP CAL NAJ CONECT NAJ 3 CAK CAA HNAJ CONECT CAA 3 NAJ CAB NAF CONECT CAB 3 CAA CAC HAB CONECT NAF 2 CAA CAE CONECT CAE 3 NAF NAI CAD CONECT NAI 3 CAE CAH HNAI CONECT CAH 3 NAI CAG HAH CONECT CAG 3 CAH CAD HAG CONECT CAD 3 CAE CAG CAC CONECT CAC 3 CAB CAD NAZ CONECT NAZ 3 CAC CBA HNAZ CONECT CBA 3 NAZ CBF CBB CONECT CBF 3 CBA CBE HBF CONECT CBE 3 CBF CBD HBE CONECT CBD 3 CBE CBC HBD CONECT CBC 3 CBD CBB HBC CONECT CBB 3 CBA CBC SBG CONECT SBG 4 CBB OBH OBI CBJ CONECT OBH 1 SBG CONECT OBI 1 SBG CONECT CBJ 4 SBG CBL CBK HBJ CONECT CBL 4 CBJ HBL HBLA HBLB CONECT CBK 4 CBJ HBK HBKA HBKB CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HOAY 1 OAY CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAO 1 CAO CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HNAJ 1 NAJ CONECT HAB 1 CAB CONECT HNAI 1 NAI CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HNAZ 1 NAZ CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBD 1 CBD CONECT HBC 1 CBC CONECT HBJ 1 CBJ CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBLB 1 CBL CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBKB 1 CBK END HET S22 71 HETNAM S22 1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2 HETNAM 2 S22 ,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol FORMUL S22 C28 H33 N5 O4 S1 RESIDUE S23 56 CONECT O2 1 P CONECT P 4 O2 O1 C1 C3 CONECT O1 2 P HO1 CONECT C1 4 P N1 C2 H1 CONECT N1 3 C1 HN1 HN1A CONECT C2 4 C1 H2 H2A H2B CONECT C3 4 P C4 H3 H3A CONECT C4 4 C3 C6 C5 H4 CONECT C6 4 C4 C7 H6 H6A CONECT C7 3 C6 C8 C9 CONECT C8 3 C7 C10 H8 CONECT C10 3 C8 C12 H10 CONECT C12 3 C10 C11 H12 CONECT C11 3 C12 C9 H11 CONECT C9 3 C7 C11 H9 CONECT C5 3 C4 O3 N2 CONECT O3 1 C5 CONECT N2 3 C5 C13 HN2 CONECT C13 4 N2 C14 C15 H13 CONECT C14 3 C13 O4 O5 CONECT O4 1 C14 CONECT O5 2 C14 HO5 CONECT C15 4 C13 C16 H15 H15A CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C19 H17 CONECT C19 3 C17 C21 H19 CONECT C21 3 C19 C20 H21 CONECT C20 3 C21 C18 H20 CONECT C18 3 C16 C20 H18 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT HO5 1 O5 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 END HET S23 56 HETNAM S23 N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benz HETNAM 2 S23 ylpropanoyl}-L-phenylalanine FORMUL S23 C21 H27 N2 O5 P1 RESIDUE S24 18 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 O3 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O4 C1 CONECT C7 3 O2 O1 S1 CONECT O2 2 C7 HO2 CONECT O4 2 C6 HO4 CONECT O1 1 C7 CONECT S1 2 C7 C1 CONECT C1 3 C2 C6 S1 CONECT O3 2 C4 HO3 CONECT C3 3 C2 C4 H3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT H3 1 C3 END HET S24 18 HETNAM S24 S-(2,4-dihydroxyphenyl) hydrogen thiocarbonate FORMUL S24 C7 H6 O4 S1 RESIDUE S25 53 CONECT C 4 N C1 H1 H2 CONECT N 3 C C3 C19 CONECT O 2 C1 C2 CONECT S 2 C10 C11 CONECT C1 4 C O H3 H4 CONECT C2 4 O C3 H5 H6 CONECT C3 4 N C2 H7 H8 CONECT C4 3 C5 C9 C11 CONECT C5 3 C4 C6 H9 CONECT C6 3 C5 C7 C21 CONECT C7 3 C6 N8 H10 CONECT N8 2 C7 C9 CONECT C9 3 C4 N8 H11 CONECT C10 3 S N13 N20 CONECT C11 3 S C4 C12 CONECT C12 3 C11 N13 H12 CONECT N13 2 C10 C12 CONECT C14 3 C15 C19 H13 CONECT C15 3 C14 N16 H14 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 N20 CONECT C18 3 C17 C19 H15 CONECT C19 3 N C14 C18 CONECT N20 3 C10 C17 H16 CONECT C21 3 C6 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 H17 CONECT C24 4 N23 C25 H18 H19 CONECT C25 4 C24 N26 H20 H21 CONECT N26 3 C25 H22 H23 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C5 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C12 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C18 CONECT H16 1 N20 CONECT H17 1 N23 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 N26 CONECT H23 1 N26 END HET S25 53 HETNAM S25 N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl] HETNAM 2 S25 amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide FORMUL S25 C20 H23 N7 O2 S1 RESIDUE S27 53 CONECT C1 3 C2 C6 P7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT P7 4 C1 O8 C9 N10 CONECT O8 1 P7 CONECT C9 4 P7 H91 H92 H93 CONECT N10 3 P7 C11 C18 CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 N10 C C7 H18 CONECT C 3 C18 NA OB CONECT NA 3 C OA HNA CONECT OA 2 NA HOA CONECT OB 1 C CONECT C7 4 C18 C8 H71 H72 CONECT C8 4 C7 C10 C23 H8 CONECT C10 4 C8 H101 H102 H103 CONECT C23 4 C8 H231 H232 H233 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HNA 1 NA CONECT HOA 1 OA CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET S27 53 HETNAM S27 N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[P HETNAM 2 S27 HENYL]-P-[METHYL]PHOSPHINAMID FORMUL S27 C20 H27 N2 O3 P1 RESIDUE S28 59 CONECT C7 4 S8 C6 H7 H7A CONECT S8 4 C7 O13 O14 N9 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT O13 1 S8 CONECT O14 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C11 H10 H10A CONECT C11 3 C10 O15 N12 CONECT O15 1 C11 CONECT N12 3 C11 C16 C23 CONECT C16 4 N12 C17 C21 H16 CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT C21 4 C16 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 N12 C22 H23 H23A CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C24 H20 H20A CONECT C24 3 C20 C31 C25 CONECT C31 3 C24 C29 H31 CONECT C29 3 C31 C28 H29 CONECT C28 3 C29 C26 C27 CONECT C26 3 C28 N30 N32 CONECT N30 2 C26 HN30 CONECT N32 3 C26 HN32 HN3A CONECT C27 3 C28 C25 H27 CONECT C25 3 C24 C27 H25 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H31 1 C31 CONECT H29 1 C29 CONECT HN30 1 N30 CONECT HN32 1 N32 CONECT HN3A 1 N32 CONECT H27 1 C27 CONECT H25 1 C25 END HET S28 59 HETNAM S28 N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-pr HETNAM 2 S28 olinamide FORMUL S28 C22 H27 N5 O4 S1 RESIDUE S29 62 CONECT C7 4 S8 C6 H7 H7A CONECT S8 4 C7 O13 O14 N9 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 H5 CONECT O13 1 S8 CONECT O14 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C33 C11 H10 CONECT C33 4 C10 H33 H33A H33B CONECT C11 3 C10 O15 N12 CONECT O15 1 C11 CONECT N12 3 C11 C16 C23 CONECT C16 4 N12 C17 C21 H16 CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT C21 4 C16 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 N12 C22 H23 H23A CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C24 H20 H20A CONECT C24 3 C20 C31 C25 CONECT C31 3 C24 C29 H31 CONECT C29 3 C31 C28 H29 CONECT C28 3 C29 C26 C27 CONECT C26 3 C28 N30 N32 CONECT N30 2 C26 HN30 CONECT N32 3 C26 HN32 HN3A CONECT C27 3 C28 C25 H27 CONECT C25 3 C24 C27 H25 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H31 1 C31 CONECT H29 1 C29 CONECT HN30 1 N30 CONECT HN32 1 N32 CONECT HN3A 1 N32 CONECT H27 1 C27 CONECT H25 1 C25 END HET S29 62 HETNAM S29 N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L HETNAM 2 S29 -prolinamide FORMUL S29 C23 H29 N5 O4 S1 RESIDUE S2A 73 CONECT C10 3 CW9 CW5 CW1 CONECT C11 4 CW9 C12 C23 H11 CONECT CW9 4 C10 C11 C25 CW8 CONECT C22 3 C23 C21 H22 CONECT C25 3 CW9 C24 H25 CONECT C12 4 C11 C24 C13 H12 CONECT C23 3 C11 C22 C14 CONECT CW5 3 C10 CW4 CW6 CONECT C24 3 C25 C12 H24 CONECT CW8 3 CW9 CW7 OW1 CONECT C14 3 C23 C15 C13 CONECT CW1 3 C10 CW2 HW1 CONECT CW2 3 CW1 CW3 OW2 CONECT C16 3 C21 C15 C17 CONECT CW3 3 CW2 CW4 HW3 CONECT CW4 3 CW5 CW3 HW4 CONECT C21 3 C22 C16 C20 CONECT CW7 3 CW8 CW6 HW7 CONECT C15 3 C14 C16 H15 CONECT C20 3 C21 C19 H20 CONECT C13 4 C12 C14 OW3 H13 CONECT CW6 3 CW5 CW7 HW6 CONECT C18 3 C17 C19 H18 CONECT C17 3 C16 C18 H17 CONECT C19 3 C20 C18 H19 CONECT C26 4 OW7 C27 OW3 H26 CONECT OW7 2 C26 C30 CONECT C30 4 OW7 C29 C31 H30 CONECT C29 4 C30 OW5 C28 H29 CONECT OW5 2 C29 HOW5 CONECT C28 4 C29 OW4 C27 H28 CONECT OW4 2 C28 HOW4 CONECT C27 4 C26 C28 NW1 H27 CONECT NW1 3 C27 CN HNW1 CONECT C31 4 C30 H311 H312 H313 CONECT OW3 2 C13 C26 CONECT CN 4 NW1 HN1 HN2 HN3 CONECT OW2 2 CW2 CM CONECT CM 4 OW2 HM1 HM2 HM3 CONECT OW1 1 CW8 CONECT H11 1 C11 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H24 1 C24 CONECT HW1 1 CW1 CONECT HW3 1 CW3 CONECT HW4 1 CW4 CONECT HW7 1 CW7 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H13 1 C13 CONECT HW6 1 CW6 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HOW5 1 OW5 CONECT H28 1 C28 CONECT HOW4 1 OW4 CONECT H27 1 C27 CONECT HNW1 1 NW1 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET S2A 73 HETSYN S2A SPIROCYCLIC ALKENE HETNAM S2A (1R,3A'S,10'S,10A'R)-7-METHOXY-2-OXO-10',10A'-DIHYDRO-2 HETNAM 2 S2A H,3A'H-SPIRO[NAPHTHALENE-1,3'-PENTALENO[1,2-B]NAPHTHALE HETNAM 3 S2A N]-10'-YL 2,6-DIDEOXY-2-(METHYLAMINO)-ALPHA-D-GALACTOPY HETNAM 4 S2A RANOSIDE FORMUL S2A C33 H33 N1 O6 RESIDUE S2C 26 CONECT OXT 2 C HXT CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 OXT CA O CONECT O 1 C CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB CD CONECT CD 4 SG CE HD1 HD2 CONECT CE 4 CD B HE1 HE2 CONECT B 4 CE O1 O2 O3 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT O3 2 B HO3 CONECT HXT 1 OXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET S2C 26 HETNAM S2C S-2-(BORONOETHYL)-L-CYSTEINE FORMUL S2C C5 H13 B1 N1 O5 S1 1- RESIDUE S2D 25 CONECT O2 1 C4 CONECT C4 3 O2 C27 N1 CONECT C27 3 C4 C32 C28 CONECT C32 3 C27 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C27 C29 H28 CONECT N1 3 C4 C2 H1 CONECT C2 4 N1 C3 C1 H2 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT C1 3 C2 O1 OXT CONECT O1 1 C1 CONECT OXT 2 C1 HXT CONECT H1 1 N1 CONECT H32 1 C32 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT HXT 1 OXT END HET S2D 25 HETNAM S2D N-BENZOYL-D-ALANINE FORMUL S2D C10 H11 N1 O3 RESIDUE S2G 18 CONECT C1 3 O2 O1 C2 CONECT C3 4 C4 C2 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 O5 O4 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT O3 2 C2 HO3 CONECT O5 2 C5 H5 CONECT C2 4 C1 C3 O3 H2 CONECT O4 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 O5 CONECT HO3 1 O3 CONECT HO2 1 O2 END HET S2G 18 HETNAM S2G (2S)-2-HYDROXYPENTANEDIOIC ACID FORMUL S2G C5 H8 O5 RESIDUE S2H 4 CONECT S1 2 S2 HS1 CONECT S2 2 S1 HS2 CONECT HS1 1 S1 CONECT HS2 1 S2 END HET S2H 4 HETNAM S2H Hydrogen disulfide FORMUL S2H H2 S2 RESIDUE S2M 47 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C6 C5M CONECT C6 3 C5 N1 H6 CONECT C5M 4 C5 H71 H72 H73 CONECT N3 3 C4 C2 H3 CONECT S2 1 C2 CONECT C2 3 N3 S2 N1 CONECT C5' 4 O5' C4' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP2 OP1 OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C6 C2 C1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT O2' 2 C2' CA' CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT OP3 2 P HOP3 CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H3 1 N3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' CONECT HOP3 1 OP3 END HET S2M 47 HETNAM S2M 2'-O-[2-(METHOXY)ETHYL]-2-THIOTHYMIDINE-5'-MONOPHOSPHAT HETNAM 2 S2M E FORMUL S2M C13 H21 N2 O9 P1 S1 RESIDUE S2N 84 CONECT CAA 3 CAB OAM SAO CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD OAN HAC CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK HAL HALA HALB CONECT CAP 4 CAQ SAO HAP HAPA CONECT CAQ 4 CAP NAR HAQ HAQA CONECT CAS 3 CAT NAR OAY CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT NAV HAU HAUA CONECT NAR 3 CAQ CAS HNAR CONECT OAM 1 CAA CONECT OAN 2 CAC HOAN CONECT OAY 1 CAS CONECT SAO 2 CAA CAP CONECT CAW 3 CAX NAV OAZ CONECT CAX 4 CAW CBA OBI HAX CONECT NAV 3 CAU CAW HNAV CONECT OAZ 1 CAW CONECT CBA 4 CAX CBB CBG CBH CONECT CBB 4 CBA OBC HBB HBBA CONECT CBF 4 OBE HBF HBFA HBFB CONECT CBG 4 CBA HBG HBGA HBGB CONECT CBH 4 CBA HBH HBHA HBHB CONECT OBC 2 CBB PBD CONECT OBE 2 CBF PBD CONECT OBI 2 CAX HOBI CONECT OBJ 1 PBD CONECT OBK 2 PBD HOBK CONECT PBD 4 OBC OBE OBJ OBK CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HNAR 1 NAR CONECT HOAN 1 OAN CONECT HAX 1 CAX CONECT HNAV 1 NAV CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBFB 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBGB 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBHB 1 CBH CONECT HOBI 1 OBI CONECT HOBK 1 OBK END HET S2N 84 HETNAM S2N S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosph HETNAM 2 S2N oryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl HETNAM 3 S2N ] (3R)-3-hydroxydodecanethioate FORMUL S2N C24 H47 N2 O9 P1 S1 RESIDUE S2P 19 CONECT CD2 3 CG OD2 NE2 CONECT CG 3 CD2 ND1 CB CONECT ND1 2 CG SE1 CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT OD2 2 CD2 HOD2 CONECT O 1 C CONECT C 3 CA O OXT CONECT OXT 2 C HXT CONECT NE2 2 CD2 SE1 CONECT N 3 CA H H2 CONECT SE1 2 ND1 NE2 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HOD2 1 OD2 CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N END HET S2P 19 HETNAM S2P (2S)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propano HETNAM 2 S2P ic acid FORMUL S2P C5 H7 N3 O3 S1 RESIDUE S2T 24 CONECT C10 3 O08 O11 C12 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 CL CONECT C07 4 C05 O08 C09 H5 CONECT O08 2 C10 C07 CONECT C09 3 C07 O14 O15 CONECT O11 1 C10 CONECT C12 4 C10 H6 H7 H8 CONECT CL 1 C06 CONECT O14 2 C09 H9 CONECT O15 1 C09 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 C07 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 O14 END HET S2T 24 HETNAM S2T (2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid FORMUL S2T C10 H9 Cl1 O4 RESIDUE S30 55 CONECT CAT 4 CAL HAT1 HAT2 HAT3 CONECT CAL 3 CAT CAM CAK CONECT CAM 3 CAL CAE HAM CONECT CAE 3 CAM CAD HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAL CAC NAJ CONECT NAJ 3 CAK CAI CAR CONECT CAI 3 NAJ OAB CAH CONECT OAB 1 CAI CONECT CAH 3 CAI CAG CAP CONECT CAG 3 CAH CAA CAF CONECT CAA 4 CAG HAA1 HAA2 HAA3 CONECT CAF 3 CAG CAN HAF CONECT CAN 3 CAF CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAH CAO NAQ CONECT NAQ 2 CAP CAR CONECT CAR 3 NAJ NAQ CAS CONECT CAS 4 CAR NAV HAS1 HAS2 CONECT NAV 3 CAS NAU C6 CONECT NAU 2 NAV CAZ CONECT C6 3 NAV N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 NBE C5 CONECT NBE 3 C4 HBE1 HBE2 CONECT C5 3 C6 C4 CAZ CONECT CAZ 3 NAU C5 CBD CONECT CBD 2 CAZ CBF CONECT CBF 2 CBD CBG CONECT CBG 4 CBF OBH HBG1 HBG2 CONECT OBH 2 CBG HBH CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAM 1 CAM CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAF 1 CAF CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H2 1 C2 CONECT HBE1 1 NBE CONECT HBE2 1 NBE CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBH 1 OBH END HET S30 55 HETNAM S30 2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4 HETNAM 2 S30 -d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)qu HETNAM 3 S30 inazolin-4(3H)-one FORMUL S30 C25 H21 N7 O2 RESIDUE S33 81 CONECT S26 4 C1 O5 O42 N3 CONECT CL4 1 C41 CONECT C1 3 S26 C47 C40 CONECT C45 4 O44 H45 H45A H45B CONECT O44 2 C45 C43 CONECT C43 3 O44 C46 C41 CONECT O5 1 S26 CONECT O42 1 S26 CONECT C47 3 C1 C46 H47 CONECT C40 3 C1 C41 H40 CONECT C46 3 C43 C47 H46 CONECT C41 3 CL4 C43 C40 CONECT C8 3 O9 C6 N10 CONECT N3 3 S26 C6 HN3 CONECT O9 1 C8 CONECT C31 4 C32 N30 H31 H31A CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 C38 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C38 2 C35 N39 CONECT N39 1 C38 CONECT C6 4 C8 N3 C7 H6 CONECT C7 4 C6 C28 H7 H7A CONECT C28 3 C7 O29 N30 CONECT O29 1 C28 CONECT N30 3 C31 C28 HN30 CONECT N10 3 C8 C11 C14 CONECT C11 4 N10 C15 C12 H11 CONECT C15 3 C11 O16 N17 CONECT O16 1 C15 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 N10 C13 H14 H14A CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C25 C21 CONECT C25 4 C20 N27 H25 H25A CONECT N27 3 C25 HN27 HN2A CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 CL2 C24 CONECT CL2 1 C23 CONECT C24 3 C19 C23 H24 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H47 1 C47 CONECT H40 1 C40 CONECT H46 1 C46 CONECT HN3 1 N3 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN30 1 N30 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 END HET S33 81 HETNAM S33 (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[ HETNAM 2 S33 (2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4- HETNAM 3 S33 [(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]p HETNAM 4 S33 yrrolidine-2-carboxamide FORMUL S33 C32 H34 Cl2 N6 O6 S1 RESIDUE S35 65 CONECT C35 4 C30 H351 H352 H353 CONECT C30 3 C35 C31 C29 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C29 H34 CONECT C29 3 C30 C34 C24 CONECT C24 4 C29 C25 N23 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 O28 O27 CONECT O28 1 C26 CONECT O27 2 C26 H27 CONECT N23 3 C24 C21 H23 CONECT C21 3 N23 O22 C10 CONECT O22 1 C21 CONECT C10 3 C21 N9 C11 CONECT N9 2 C10 N8 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 N8 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 C17 O16 H15 CONECT C17 4 C15 C19 C20 C18 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 H201 H202 H203 CONECT C18 4 C17 H181 H182 H183 CONECT O16 2 C15 H16 CONECT N8 3 N9 C12 C6 CONECT C6 3 N8 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 F7 CONECT F7 1 C1 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H23 1 N23 CONECT H27 1 O27 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 O16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET S35 65 HETNAM S35 (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dim HETNAM 2 S35 ethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-me HETNAM 3 S35 thylphenyl)propanoic acid FORMUL S35 C26 H30 F1 N3 O5 RESIDUE S36 44 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 O11 CONECT C03 3 C02 C04 C12 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 O10 CONECT C07 3 C05 N08 O09 CONECT N08 3 C07 C15 C19 CONECT O09 1 C07 CONECT O10 2 C06 H3 CONECT O11 2 C02 H4 CONECT C12 4 C03 C13 C14 H5 CONECT C13 4 C12 H6 H7 H8 CONECT C14 4 C12 H9 H10 H11 CONECT C15 4 N08 C16 H12 H13 CONECT C16 4 C15 C17 H14 H15 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 C23 CONECT C19 4 N08 C18 H16 H17 CONECT C20 3 C17 C21 H18 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C18 C22 H21 CONECT H1 1 C01 CONECT H2 1 C04 CONECT H3 1 O10 CONECT H4 1 O11 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C23 END HET S36 44 HETNAM S36 3,4-dihydroisoquinolin-2(1H)-yl[2,4-dihydroxy-5-(propan HETNAM 2 S36 -2-yl)phenyl]methanone FORMUL S36 C19 H21 N1 O3 RESIDUE S38 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 N8 O18 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 C11 H9 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C9 C10 H11 H11A CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 1 C7 CONECT C19 2 C2 N20 CONECT N20 1 C19 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET S38 34 HETNAM S38 4-cyano-N-[(1S,2R)-2-phenylcyclopropyl]benzamide FORMUL S38 C17 H14 N2 O1 RESIDUE S3B 27 CONECT C1 3 O2 C7 C12 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 O6 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 H5 H5A H5B CONECT O6 1 C3 CONECT C7 3 C1 C8 C9 CONECT C8 4 C7 H8 H8A H8B CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C1 C11 C13 CONECT C13 3 C12 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 HO15 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO15 1 O15 END HET S3B 27 HETNAM S3B 3-methyl-2-(propanoyloxy)benzoic acid FORMUL S3B C11 H12 O4 RESIDUE S3C 20 CONECT C10 3 C3 CL2 C12 CONECT C15 3 C2 C14 H1 CONECT CL1 1 C2 CONECT C2 3 C15 CL1 C3 CONECT C3 3 C10 C2 C4 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 S9 CONECT C6 3 C5 O7 O8 CONECT O7 2 C6 H4 CONECT O8 1 C6 CONECT S9 2 C5 H3 CONECT CL2 1 C10 CONECT C12 3 C10 CL3 C14 CONECT CL3 1 C12 CONECT C14 3 C15 C12 H5 CONECT H1 1 C15 CONECT H2 1 C4 CONECT H4 1 O7 CONECT H5 1 C14 CONECT H3 1 S9 END HET S3C 20 HETNAM S3C (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic a HETNAM 2 S3C cid FORMUL S3C C9 H5 Cl3 O2 S1 RESIDUE S3F 8 CONECT S2 3 FE2 FE3 FE1 CONECT FE2 3 S2 S3 S1 CONECT S3 2 FE2 FE3 CONECT FE3 2 S2 S3 CONECT S1 3 FE2 FE1 FE4 CONECT FE1 3 S2 S1 O1 CONECT O1 1 FE1 CONECT FE4 1 S1 END HET S3F 8 HETNAM S3F oxidized [Fe4-S3] cluster FORMUL S3F Fe4 O1 S3 RESIDUE S3G 52 CONECT C1 3 C2 C9 H1 CONECT C2 3 C1 C10 H2 CONECT C3 3 C5 C7 H3 CONECT C4 3 C6 C7 H4 CONECT C5 3 C3 N22 H5 CONECT C6 3 C4 N22 H6 CONECT C7 3 C3 C4 C12 CONECT C8 3 C9 C11 C13 CONECT C9 3 C1 C8 C17 CONECT C10 3 C2 C11 O27 CONECT C11 3 C8 C10 O28 CONECT C12 3 C7 N23 O25 CONECT C13 3 C8 O24 O26 CONECT C14 4 O27 O28 H141 H142 CONECT C15 4 C20 H151 H152 H153 CONECT C16 4 C20 H161 H162 H163 CONECT C17 4 C9 C21 H171 H172 CONECT C18 4 C20 C21 H181 H182 CONECT C19 4 C21 N23 H191 H192 CONECT C20 4 C15 C16 C18 H20 CONECT C21 4 C17 C18 C19 H21 CONECT N22 2 C5 C6 CONECT N23 3 C12 C19 H23 CONECT O24 2 C13 H24 CONECT O25 1 C12 CONECT O26 1 C13 CONECT O27 2 C10 C14 CONECT O28 2 C11 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H23 1 N23 CONECT H24 1 O24 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H20 1 C20 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H21 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET S3G 52 HETNAM S3G 5-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]p HETNAM 2 S3G entyl]-1,3-benzodioxole-4-carboxylic acid FORMUL S3G C21 H24 N2 O5 RESIDUE S3H 5 CONECT S3 2 S2 HS3 CONECT S2 2 S3 S1 CONECT S1 2 S2 HS1 CONECT HS3 1 S3 CONECT HS1 1 S1 END HET S3H 5 HETNAM S3H trisulfane FORMUL S3H H2 S3 RESIDUE S3P 27 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT O1 2 C3 P1 CONECT O2 2 C4 HO2 CONECT O3 2 C5 HO3 CONECT O4 2 C7 HO4 CONECT O5 1 C7 CONECT P1 4 O1 O6 O7 O8 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT O8 2 P1 HO8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 END HET S3P 27 HETNAM S3P SHIKIMATE-3-PHOSPHATE FORMUL S3P C7 H11 O8 P1 RESIDUE S41 52 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 O12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 C8 CONECT C8 3 O7 C9 C10 CONECT C9 3 C2 C8 H9 CONECT C10 4 C8 H10 H10A H10B CONECT C11 3 C5 O13 N14 CONECT O12 2 C3 C15 CONECT O13 1 C11 CONECT N14 3 C11 C26 HN14 CONECT C15 3 O12 C16 C20 CONECT C16 3 C15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N17 N19 C21 CONECT N19 2 C18 C20 CONECT C20 3 C15 N19 H20 CONECT C21 3 C18 N22 O23 CONECT N22 3 C21 C24 C25 CONECT O23 1 C21 CONECT C24 4 N22 H24 H24A H24B CONECT C25 4 N22 H25 H25A H25B CONECT C26 3 N14 N27 C31 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 H28 CONECT C29 3 C28 N30 C32 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 H31 CONECT C32 4 C29 H32 H32A H32B CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET S41 52 HETNAM S41 N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carb HETNAM 2 S41 amoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide FORMUL S41 C22 H20 N6 O4 RESIDUE S42 57 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C09 H08 H08A CONECT C09 4 C08 C11 H09 H09A CONECT C11 3 C09 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C29 CONECT C16 3 C11 C15 H16 CONECT N21 2 C22 C26 CONECT C22 3 N21 N22 C23 CONECT N22 3 C22 HN22 HN2A CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 N21 C25 C28 CONECT C27 4 C24 H27 H27A H27B CONECT C28 4 C26 C29 H28 H28A CONECT C29 4 C15 C28 C30 H29 CONECT C30 4 C29 N31 H30 H30A CONECT N31 3 C30 HN31 HN3A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HN31 1 N31 CONECT HN3A 1 N31 END HET S42 57 HETNAM S42 6-[(2R)-3-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)e HETNAM 2 S42 thyl]phenyl}propyl]-4-methylpyridin-2-amine FORMUL S42 C23 H29 N5 RESIDUE S44 78 CONECT O33 2 C1 HO33 CONECT O34 1 C1 CONECT C1 3 O33 O34 C2 CONECT C2 4 C1 C3 C5 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C2 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 C10 O37 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O37 2 C9 C30 CONECT C30 4 O37 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 H32 H32A H32B CONECT C12 4 C8 N35 H12 H12A CONECT N35 3 C12 C13 HN35 CONECT C13 3 N35 O36 C14 CONECT O36 1 C13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C17 C21 C25 C26 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C29 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 C28 H24 CONECT C25 4 C20 C24 H25 H25A CONECT C26 4 C20 C27 H26 H26A CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C24 C27 H28 H28A CONECT C29 4 C22 C27 H29 H29A CONECT HO33 1 O33 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN35 1 N35 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 END HET S44 78 HETSYN S44 (S)-2-{3-[(4-adamantan-1-ylbenzoylamino)methyl]-4-propo HETSYN 2 S44 xybenzyl} butyric acid HETNAM S44 (2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~ HETNAM 2 S44 3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butan HETNAM 3 S44 oic acid FORMUL S44 C32 H41 N1 O4 RESIDUE S45 32 CONECT CL1 1 C7 CONECT C7 3 CL1 C10 C9 CONECT C10 3 C7 C6 H10 CONECT C6 3 C10 C4 H6 CONECT C4 3 C6 C5 C1 CONECT C5 3 C4 C9 H5 CONECT C9 3 C7 C5 H9 CONECT C1 3 C4 N1 N2 CONECT N1 2 C1 C2 CONECT C2 3 N1 O1 C3 CONECT O1 2 C2 N2 CONECT N2 2 C1 O1 CONECT C3 4 C2 C11 C8 H3 CONECT C11 4 C3 C13 H11 H11A CONECT C13 4 C11 C12 H13 H13A CONECT C12 4 C13 N3 H12 H12A CONECT N3 3 C12 C8 HN3 CONECT C8 4 C3 N3 H8 H8A CONECT H10 1 C10 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H8A 1 C8 END HET S45 32 HETNAM S45 (3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperid HETNAM 2 S45 ine FORMUL S45 C13 H14 Cl1 N3 O1 RESIDUE S46 32 CONECT C01 4 C02 N06 H1 H2 CONECT C02 4 C01 N03 H3 H4 CONECT N03 3 C02 C04 C07 CONECT C04 4 N03 C05 H6 H7 CONECT C05 4 C04 N06 H8 H9 CONECT N06 3 C01 C05 C08 CONECT C07 4 N03 H10 H11 H12 CONECT C08 3 N06 O09 C10 CONECT O09 1 C08 CONECT C10 3 C08 C11 C12 CONECT C11 3 C10 C15 H13 CONECT C12 3 C10 C13 H14 CONECT C13 3 C12 C14 H15 CONECT C14 3 C13 C15 O16 CONECT C15 3 C11 C14 H16 CONECT O16 2 C14 H17 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C02 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C05 CONECT H9 1 C05 CONECT H10 1 C07 CONECT H11 1 C07 CONECT H12 1 C07 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C15 CONECT H17 1 O16 END HET S46 32 HETNAM S46 (4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone FORMUL S46 C12 H16 N2 O2 RESIDUE S47 58 CONECT C1 4 O1 C4 C7 H1 CONECT N1 3 C7 C32 HN1 CONECT O1 2 C1 C2 CONECT C2 3 O1 O2 C6 CONECT O2 1 C2 CONECT O3 2 C4 C5 CONECT C4 4 C1 O3 C32 H4 CONECT O4 1 C5 CONECT C5 3 O3 O4 C34 CONECT C6 4 C2 C13 H6 H6A CONECT C7 4 C1 N1 H7 H7A CONECT C13 3 C6 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C23 H19 CONECT C20 3 C24 C33 H20 CONECT C21 3 C22 C23 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C19 C21 H23 CONECT C24 3 C20 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 3 C26 C31 C33 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C27 C30 H31 CONECT C32 4 N1 C4 H32 H32A CONECT C33 3 C20 C27 C34 CONECT C34 4 C5 C33 H34 H34A CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 END HET S47 58 HETNAM S47 (3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate HETNAM 2 S47 ) FORMUL S47 C28 H25 N1 O4 RESIDUE S48 68 CONECT CAB 4 NBJ HAB1 HAB2 HAB3 CONECT NBJ 3 CAB CAR CAP CONECT CAR 3 NBJ CBE HAR CONECT CAP 3 NBJ NAX HAP CONECT NAX 2 CAP CBE CONECT CBE 3 CAR NAX SBL CONECT SBL 4 CBE OAE OAF N CONECT OAE 1 SBL CONECT OAF 1 SBL CONECT N 3 SBL CA CBG CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O OAY CONECT O 1 C CONECT OAY 2 C CAA CONECT CAA 4 OAY HAA1 HAA2 HAA3 CONECT CBG 4 N CAV CAS HBG CONECT CAV 4 CBG NBH HAV1 HAV2 CONECT CAS 4 CBG CBC HAS1 HAS2 CONECT CBC 3 CAS CAQ CBF CONECT CAQ 3 CBC CBB HAQ CONECT CBB 3 CAQ CBA CAL CONECT CBA 3 CBB CAJ CAK CONECT CAJ 3 CBA CAH HAJ CONECT CAH 3 CAJ CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAK HAI CONECT CAK 3 CBA CAI HAK CONECT CAL 3 CBB CAM HAL CONECT CAM 3 CAL CBF HAM CONECT CBF 3 CBC CAM NBH CONECT NBH 3 CAV CBF CAU CONECT CAU 4 NBH CBD HAU1 HAU2 CONECT CBD 3 CAU CAN NBK CONECT CAN 3 CBD NAW HAN CONECT NAW 2 CAN CAO CONECT CAO 3 NAW NBK HAO CONECT NBK 3 CBD CAO CAC CONECT CAC 4 NBK HAC1 HAC2 HAC3 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HA1 1 CA CONECT HA2 1 CA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HBG 1 CBG CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAQ 1 CAQ CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC END HET S48 68 HETNAM S48 METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-6- HETNAM 2 S48 PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-3-YL}-N-[(1-METHYL-1H HETNAM 3 S48 -IMIDAZOL-4-YL)SULFONYL]GLYCINATE FORMUL S48 C27 H30 N6 O4 S1 RESIDUE S4A 36 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H1N6 H2N6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H12' H22' CONECT C5' 4 O5' C4' H15' H25' CONECT C4' 4 C5' S4' C3' H4' CONECT S4' 2 C4' C1' CONECT C1' 4 N9 C2' S4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H1N6 1 N6 CONECT H2N6 1 N6 CONECT H8 1 C8 CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H3' 1 C3' CONECT HO3P 1 O3P CONECT HO1P 1 O1P CONECT HO3' 1 O3' END HET S4A 36 HETNAM S4A 2'-deoxy-4'-thioadenosine 5'-(dihydrogen phosphate) FORMUL S4A C10 H14 N5 O5 P1 S1 RESIDUE S4C 35 CONECT N1 3 C2 C1' C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C1' 4 N1 C2' S4' H1' CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C1' O2' C3' H1 CONECT O2' 2 C2' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' H2 CONECT C4' 4 C3' S4' C5' H4' CONECT S4' 2 C1' C4' CONECT OP1 2 P H1P CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT OP2 2 P H2P CONECT P 4 OP1 O5' OP2 OP3 CONECT OP3 1 P CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H4' 1 C4' CONECT H1P 1 OP1 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H2P 1 OP2 END HET S4C 35 HETNAM S4C 4'-THIO-4'-DEOXY-CYTOSINE-5'-MONOPHOSPHATE FORMUL S4C C9 H14 N3 O7 P1 S1 RESIDUE S4G 37 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H1N2 H2N2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H12' H22' CONECT C5' 4 O5' C4' H15' H25' CONECT C4' 4 C5' S4' C3' H4' CONECT S4' 2 C4' C1' CONECT C1' 4 N9 C2' S4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1N2 1 N2 CONECT H2N2 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H3' 1 C3' CONECT HO3P 1 O3P CONECT HO2P 1 O2P CONECT HO3' 1 O3' END HET S4G 37 HETNAM S4G 2'-deoxy-4'-thioguanosine 5'-(dihydrogen phosphate) FORMUL S4G C10 H14 N5 O6 P1 S1 RESIDUE S4H 6 CONECT S1 2 S2 HS1 CONECT S2 3 S1 S3 S4 CONECT S3 1 S2 CONECT S4 2 S2 HS4 CONECT HS1 1 S1 CONECT HS4 1 S4 END HET S4H 6 HETNAM S4H trithiosulfurous acid FORMUL S4H H2 S4 RESIDUE S4M 48 CONECT CA 4 N CB HA1 HA2 CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 4 CG CE C5' HSD CONECT CE 4 SD HE1 HE2 HE3 CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HSD 1 SD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET S4M 48 HETNAM S4M 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'- HETNAM 2 S4M DEOXYADENOSINE FORMUL S4M C14 H24 N6 O3 S1 RESIDUE S4U 34 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT O5' 2 P C5' CONECT S4 1 C4 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 S4 N3 C5 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET S4U 34 HETNAM S4U 4-THIOURIDINE-5'-PHOSPHATE FORMUL S4U C9 H13 N2 O8 P1 S1 RESIDUE S51 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N12 3 C4 C13 C16 CONECT C13 3 N12 C14 C17 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 C39 CONECT C16 3 N12 C15 C60 CONECT C17 3 C13 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C14 C19 H20 CONECT C26 3 C29 C33 C60 CONECT C29 3 C26 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C26 C32 H33 CONECT C39 3 C15 N40 O41 CONECT N40 3 C39 C42 C46 CONECT O41 1 C39 CONECT C42 4 N40 C43 H42 H42A CONECT C43 4 C42 N44 H43 H43A CONECT N44 3 C43 C45 HN44 CONECT C45 4 N44 C46 H45 H45A CONECT C46 4 N40 C45 H46 H46A CONECT C60 4 C16 C26 H60 H60A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HN44 1 N44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H60 1 C60 CONECT H60A 1 C60 END HET S51 55 HETSYN S51 (2-Benzyl-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-methan HETSYN 2 S51 one HETNAM S51 2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole FORMUL S51 C26 H25 N3 O1 RESIDUE S52 53 CONECT C1 3 C2 C6 H1 CONECT O1 2 C16 C26 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N12 3 C4 C13 C16 CONECT C13 3 N12 C14 C17 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 C39 CONECT C16 3 O1 N12 C15 CONECT C17 3 C13 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C14 C19 H20 CONECT C26 3 O1 C29 C33 CONECT C29 3 C26 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C26 C32 H33 CONECT C39 3 C15 N40 O41 CONECT N40 3 C39 C42 C46 CONECT O41 1 C39 CONECT C42 4 N40 C43 H42 H42A CONECT C43 4 C42 N44 H43 H43A CONECT N44 3 C43 C45 HN44 CONECT C45 4 N44 C46 H45 H45A CONECT C46 4 N40 C45 H46 H46A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HN44 1 N44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 END HET S52 53 HETSYN S52 (2-Phenoxy-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-metha HETSYN 2 S52 none HETNAM S52 2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole FORMUL S52 C25 H23 N3 O2 RESIDUE S53 68 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C23 CONECT C3 3 C2 C4 N9 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N9 3 C3 C10 C12 CONECT C10 3 N9 C11 O37 CONECT C11 3 C4 C10 C52 CONECT C12 3 N9 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C23 4 C2 C24 H23 H23A CONECT C24 3 C23 C27 C31 CONECT C27 3 C24 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C24 C30 H31 CONECT O37 2 C10 C38 CONECT C38 3 O37 C39 C43 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 F51 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C38 C42 C47 CONECT C47 4 C43 H47 H47A H47B CONECT F51 1 C40 CONECT C52 3 C11 N53 O54 CONECT N53 3 C52 C55 C59 CONECT O54 1 C52 CONECT C55 4 N53 C56 H55 H55A CONECT C56 4 C55 N57 H56 H56A CONECT N57 3 C56 C58 HN57 CONECT C58 4 N57 C59 H58 H58A CONECT C59 4 N53 C58 H59 H59A CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT HN57 1 N57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 END HET S53 68 HETNAM S53 [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrr HETNAM 2 S53 olo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone FORMUL S53 C32 H29 F1 N4 O2 RESIDUE S54 68 CONECT C7 4 S8 C4 H7 H7A CONECT S8 4 C7 O22 O23 N9 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT O22 1 S8 CONECT O23 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C18 C11 H10 CONECT C18 4 C10 C19 C20 H18 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT C11 3 C10 O17 N12 CONECT O17 1 C11 CONECT N12 3 C11 C13 C16 CONECT C13 4 N12 C24 C14 H13 CONECT C24 3 C13 O33 N25 CONECT O33 1 C24 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N12 C15 H16 H16A CONECT N25 3 C24 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 3 C26 C32 C28 CONECT C32 3 C27 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C34 C29 CONECT C34 3 C30 N35 N36 CONECT N35 2 C34 HN35 CONECT N36 3 C34 HN36 HN3A CONECT C29 3 C30 C28 H29 CONECT C28 3 C27 C29 H28 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H32 1 C32 CONECT H31 1 C31 CONECT HN35 1 N35 CONECT HN36 1 N36 CONECT HN3A 1 N36 CONECT H29 1 C29 CONECT H28 1 C28 END HET S54 68 HETNAM S54 N-(benzylsulfonyl)-D-valyl-N-(4-carbamimidoylbenzyl)-L- HETNAM 2 S54 prolinamide FORMUL S54 C25 H33 N5 O4 S1 RESIDUE S55 74 CONECT O24 1 C21 CONECT C21 3 O24 O22 C20 CONECT O22 2 C21 C23 CONECT C23 4 O22 H231 H232 H233 CONECT C20 3 C21 C19 C15 CONECT C19 3 C20 O18 H19 CONECT O18 2 C19 C17 CONECT C17 4 O18 O27 C16 H17 CONECT O27 2 C17 C28 CONECT C28 4 O27 O33 C29 H28 CONECT O33 2 C28 C32 CONECT C32 4 O33 C33 C31 H32 CONECT C33 4 C32 O34 H331 H332 CONECT O34 2 C33 H34 CONECT C31 4 C32 O35 C30 H31 CONECT O35 2 C31 H35 CONECT C30 4 C31 O36 C29 H30 CONECT O36 2 C30 H36 CONECT C29 4 C28 C30 O37 H29 CONECT O37 2 C29 H37 CONECT C16 4 C17 C25 C15 H16 CONECT C25 4 C16 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT C15 4 C20 C16 C14 H15 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 N12 C8 H13 CONECT N12 3 C13 C11 H12 CONECT C11 4 N12 C10 H111 H112 CONECT C10 4 C11 C7 H101 H102 CONECT C7 3 C10 C8 C5 CONECT C8 3 C13 C7 N9 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 N9 C3 CONECT N9 3 C8 C4 H9 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H31 1 C31 CONECT H34 1 O34 CONECT H35 1 O35 CONECT H30 1 C30 CONECT H36 1 O36 CONECT H37 1 O37 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H12 1 N12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 N9 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 END HET S55 74 HETNAM S55 METHYL (2S,3R,4S)-3-ETHYL-2-(BETA-D-GLUCOPYRANOSYLOXY)- HETNAM 2 S55 4-[(1S)-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLIN-1-YLMETHYL] HETNAM 3 S55 -3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE FORMUL S55 C27 H36 N2 O9 RESIDUE S57 42 CONECT C1 4 O4 H11 H12 H13 CONECT O4 2 C1 C4A CONECT C4A 3 O4 C3A C5A CONECT C3A 3 C4A C2A H3A CONECT C2A 3 C3A CL C1A CONECT CL 1 C2A CONECT C1A 3 C2A C6A O1 CONECT C6A 3 C1A C5A H6A CONECT C5A 3 C4A C6A H5A CONECT O1 2 C1A C6B CONECT C6B 4 O1 C5B H6B1 H6B2 CONECT C5B 4 C6B C4B H5B1 H5B2 CONECT C4B 4 C5B C3B H4B1 H4B2 CONECT C3B 4 C4B C2B H3B1 H3B2 CONECT C2B 4 C3B C1B H2B1 H2B2 CONECT C1B 4 C2B N1 H1B1 H1B2 CONECT N1 3 C1B C2C C5C CONECT C2C 3 N1 N3 H2C CONECT N3 2 C2C C4C CONECT C4C 3 N3 C5C H4C CONECT C5C 3 N1 C4C H5C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3A 1 C3A CONECT H6A 1 C6A CONECT H5A 1 C5A CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2C 1 C2C CONECT H4C 1 C4C CONECT H5C 1 C5C END HET S57 42 HETNAM S57 1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE FORMUL S57 C16 H21 Cl1 N2 O2 RESIDUE S58 37 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C11 N1 CONECT C3 3 C1 C4 N2 CONECT C4 4 C3 F1 F2 F3 CONECT C5 3 C6 C10 N1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 S1 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 BR1 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1 3 C2 C5 N2 CONECT N2 2 C3 N1 CONECT N3 3 S1 HN31 HN32 CONECT O1 1 S1 CONECT O2 1 S1 CONECT BR1 1 C14 CONECT F1 1 C4 CONECT F2 1 C4 CONECT F3 1 C4 CONECT S1 4 C8 N3 O1 O2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET S58 37 HETNAM S58 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYL HETNAM 2 S58 PYRAZOLE FORMUL S58 C16 H11 Br1 F3 N3 O2 S1 RESIDUE S5B 56 CONECT C01 4 C02 H011 H012 H013 CONECT C02 3 C01 N01 C05 CONECT N01 2 C02 O01 CONECT O01 2 N01 C03 CONECT C03 3 O01 C04 C05 CONECT C04 4 C03 H041 H042 H043 CONECT C05 3 C02 C03 C06 CONECT C06 3 C05 C07 C24 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 C23 CONECT C10 3 C09 N02 C21 CONECT N02 3 C10 C11 H02 CONECT C11 3 N02 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 C16 C18 C19 C20 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 H201 H202 H203 CONECT C21 3 C10 C22 C1 CONECT C22 3 C21 N1 H22 CONECT N1 2 C22 C23 CONECT C23 3 C09 N1 C24 CONECT C24 3 C06 C23 H24 CONECT C1 3 C21 O02 O1 CONECT O02 2 C1 HA CONECT O1 1 C1 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H043 1 C04 CONECT H07 1 C07 CONECT H24 1 C24 CONECT H08 1 C08 CONECT H02 1 N02 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT HA 1 O02 END HET S5B 56 HETNAM S5B 4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazo HETNAM 2 S5B l-4-yl)quinoline-3-carboxylic acid FORMUL S5B C25 H25 N3 O3 RESIDUE S5D 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C29 CONECT N11 2 C12 C16 CONECT C12 3 N11 N12 C13 CONECT N12 3 C12 HN12 HN1A CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 C18 CONECT C17 4 C14 H17 H17A H17B CONECT C18 4 C16 C19 H18 H18A CONECT C19 4 C2 C18 H19 H19A CONECT N21 2 C22 C26 CONECT C22 3 N21 N22 C23 CONECT N22 3 C22 HN22 HN2A CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 N21 C25 C28 CONECT C27 4 C24 H27 H27A H27B CONECT C28 4 C26 C29 H28 H28A CONECT C29 4 C6 C28 N29 H29 CONECT N29 3 C29 HN29 HN2B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT HN29 1 N29 CONECT HN2B 1 N29 END HET S5D 54 HETNAM S5D (R)-6-(2-Amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl)et HETNAM 2 S5D hyl)phenyl)ethyl)-4-methylpyridin-2-amine FORMUL S5D C22 H27 N5 RESIDUE S5H 68 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CH1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 O20 C21 CONECT O20 1 C20 CONECT C21 4 C20 H211 H212 H213 CONECT CH1 3 O3 OH1 CH2 CONECT OH1 1 CH1 CONECT CH2 4 CH1 CH3 HH21 HH22 CONECT CH3 4 CH2 CH4 HH31 HH32 CONECT CH4 3 CH3 OH4 OH5 CONECT OH4 1 CH4 CONECT OH5 2 CH4 HOH5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HOH5 1 OH5 END HET S5H 68 HETNAM S5H 5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE FORMUL S5H C25 H38 O5 RESIDUE S5P 35 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S22 N1 CONECT S22 2 C6 H12 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P CONECT P 4 O5' O3P O1P O2P CONECT O3P 2 P HO3P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO3P 1 O3P CONECT HO2P 1 O2P CONECT H12 1 S22 CONECT H5 1 C5 END HET S5P 35 HETSYN S5P 6-mercaptouridine-5'-monophosphate HETNAM S5P 6-sulfanyluridine-5'-phosphate FORMUL S5P C9 H13 N2 O9 P1 S1 RESIDUE S5S 9 CONECT S1 2 S2 HS1 CONECT S2 4 S1 S3 S5 HS2 CONECT S3 2 S2 S4 CONECT S4 2 S3 HS4 CONECT S5 2 S2 HS5 CONECT HS1 1 S1 CONECT HS5 1 S5 CONECT HS2 1 S2 CONECT HS4 1 S4 END HET S5S 9 HETNAM S5S 2-sulfanyl-2lambda~4~-tetrasulfane FORMUL S5S H4 S5 RESIDUE S60 25 CONECT C2 3 N11 N3 N1 CONECT N11 3 C2 HN11 HN1A CONECT N3 2 C2 C4 CONECT C4 3 N3 C10 C5 CONECT C10 3 C4 C9 H10 CONECT C9 3 C10 N14 C8 CONECT N14 2 C9 C13 CONECT C13 3 N14 C15 N12 CONECT C15 4 C13 H15 H15A H15B CONECT N12 3 C13 C8 HN12 CONECT C8 3 C9 N12 C7 CONECT C7 3 C8 C5 H7 CONECT C5 3 C4 C7 C6 CONECT C6 3 C5 O16 N1 CONECT O16 1 C6 CONECT N1 3 C2 C6 HN1 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN12 1 N12 CONECT H7 1 C7 CONECT HN1 1 N1 END HET S60 25 HETSYN S60 2-methyl-lin-Benzoguanine HETNAM S60 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazoli HETNAM 2 S60 n-8-one FORMUL S60 C10 H9 N5 O1 RESIDUE S61 46 CONECT C26 4 C25 H261 H262 H263 CONECT C25 3 C26 C24 C20 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C25 C21 C16 CONECT C16 4 C20 C17 N15 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 O27 O19 CONECT O27 1 C18 CONECT O19 2 C18 H19 CONECT N15 3 C16 C14 H15 CONECT C14 3 N15 O28 C10 CONECT O28 1 C14 CONECT C10 3 C14 N9 C11 CONECT N9 3 C10 N7 H9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 N7 CONECT O13 1 C12 CONECT N7 3 N9 C12 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 F8 CONECT F8 1 C6 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H15 1 N15 CONECT H19 1 O19 CONECT H9 1 N9 CONECT H11 1 C11 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET S61 46 HETNAM S61 (S)-3-{[1-(2-Fluoro-phenyl)-5-hydroxy-1H-pyrazole-3-car HETNAM 2 S61 bonyl]-amino}-3-o-tolyl-propionic acid FORMUL S61 C20 H18 F1 N3 O4 RESIDUE S62 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N15 CONECT C3 3 C2 C4 S13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S28 CONECT S13 2 C3 C14 CONECT C14 3 S13 N15 S20 CONECT N15 2 C2 C14 CONECT S20 4 C14 O22 O24 O26 CONECT O22 1 S20 CONECT O24 1 S20 CONECT O26 2 S20 HO26 CONECT S28 4 C6 O30 O32 O34 CONECT O30 1 S28 CONECT O32 2 S28 HO32 CONECT O34 1 S28 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO26 1 O26 CONECT HO32 1 O32 END HET S62 22 HETNAM S62 1,3-benzothiazole-2,5-disulfonic acid FORMUL S62 C7 H5 N1 O6 S3 RESIDUE S69 41 CONECT C1 3 C2 C9 C15 CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 N6 HN5 CONECT N6 2 N5 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C7 C16 C22 CONECT C9 3 C1 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 C15 CONECT O13 2 C12 C14 CONECT C14 4 O13 H14 H14A H14B CONECT C15 3 C1 C12 H15 CONECT C16 3 C8 C17 C18 CONECT C17 4 C16 H17 H17A H17B CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 O20 C21 CONECT O20 2 C19 HO20 CONECT C21 3 C19 C22 H21 CONECT C22 3 C8 C21 O23 CONECT O23 2 C22 HO23 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT HO23 1 O23 END HET S69 41 HETNAM S69 N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3 HETNAM 2 S69 -methoxyphenyl)acetohydrazide FORMUL S69 C17 H18 N2 O4 RESIDUE S6G 37 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 S6 N1 CONECT S6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET S6G 37 HETNAM S6G 6-THIO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE FORMUL S6G C10 H14 N5 O6 P1 S1 RESIDUE S6I 36 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 C14 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C10 C13 H14 H14A CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HN1A 1 N1 END HET S6I 36 HETNAM S6I 4-[(cyclopentylcarbamoyl)amino]benzenesulfonamide FORMUL S6I C12 H17 N3 O3 S1 RESIDUE S6P 31 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET S6P 31 HETSYN S6P 1-O-PHOSPHONO-D-GLUCITOL, D-GLUCITOL-6-PHOSPHATE HETNAM S6P D-SORBITOL-6-PHOSPHATE FORMUL S6P C6 H15 O9 P1 RESIDUE S70 25 CONECT C1 4 C2 O7 H11 H12 CONECT C2 4 C1 C3 O5 HC2 CONECT C3 3 C2 C4 O6 CONECT C4 4 C3 P8 H41 H42 CONECT O5 2 C2 HO5 CONECT O6 1 C3 CONECT O7 2 C1 P12 CONECT P8 4 C4 O9 O10 O11 CONECT O9 2 P8 HO3 CONECT O10 1 P8 CONECT O11 2 P8 HO1 CONECT P12 4 O7 O13 O14 O15 CONECT O13 1 P12 CONECT O14 2 P12 HO2 CONECT O15 2 P12 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HC2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO5 1 O5 CONECT HO1 1 O11 CONECT HO2 1 O14 CONECT HO3 1 O9 CONECT HO4 1 O15 END HET S70 25 HETNAM S70 3-HYDROXY-2-OXO-4-PHOPHONOXY- BUTYL)-PHOSPHONIC ACID FORMUL S70 C4 H10 O9 P2 RESIDUE S71 56 CONECT N22 3 C22 H221 H222 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H271 H272 H273 CONECT C25 3 C24 C26 H25 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C20 CONECT C20 4 C26 C17 H201 H202 CONECT C17 4 C20 C18 C15 H17 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 H191 H192 CONECT C15 3 C17 C16 C14 CONECT C16 3 C15 N11 H16 CONECT N11 2 C16 C12 CONECT C12 3 N11 C13 H12 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 C09 CONECT C09 4 C13 C08 H091 H092 CONECT C08 4 C09 C06 H081 H082 CONECT C06 3 C08 C05 N01 CONECT C05 3 C06 C04 H05 CONECT C04 3 C05 C07 C03 CONECT C07 4 C04 H071 H072 H073 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H021 H022 CONECT C03 3 C04 C02 H03 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H25 1 C25 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H05 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H073 1 C07 CONECT H03 1 C03 CONECT H021 1 N02 CONECT H022 1 N02 END HET S71 56 HETNAM S71 (R)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl)et HETNAM 2 S71 hyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine FORMUL S71 C22 H28 N6 RESIDUE S74 68 CONECT C26 3 C25 C27 H1 CONECT C32 3 C31 C33 H2 CONECT C25 3 C26 C24 H3 CONECT C27 3 C26 C28 H4 CONECT C31 3 C32 C30 H5 CONECT C33 3 C32 C34 H6 CONECT C24 3 C25 C23 H7 CONECT C28 3 C27 C23 H8 CONECT C30 3 C31 C29 H9 CONECT C34 3 C33 C29 H10 CONECT C12 3 C11 C13 H11 CONECT C14 3 C15 C13 H12 CONECT C11 3 C12 C10 H13 CONECT C15 3 C14 C10 H14 CONECT C23 3 C24 C28 C21 CONECT C29 3 C30 C34 C22 CONECT C13 3 C12 C14 C16 CONECT C10 3 C11 C15 O9 CONECT C18 3 C17 O36 O35 CONECT C3 3 N5 N2 O7 CONECT C1 4 C6 C4 H15 H16 CONECT C19 4 C8 C4 H17 H18 CONECT C6 4 C1 N5 H19 H20 CONECT C8 4 C19 N5 H21 H22 CONECT C21 4 C23 C22 C20 H23 CONECT C22 4 C29 C21 C20 H24 CONECT C20 4 C21 C22 N2 H25 CONECT C4 4 C1 C19 O9 H26 CONECT C16 4 C13 C17 H27 H28 CONECT C17 4 C18 C16 H29 H30 CONECT N5 3 C3 C6 C8 CONECT N2 3 C3 C20 H31 CONECT O36 1 C18 CONECT O35 2 C18 H32 CONECT O7 1 C3 CONECT O9 2 C10 C4 CONECT H1 1 C26 CONECT H2 1 C32 CONECT H3 1 C25 CONECT H4 1 C27 CONECT H5 1 C31 CONECT H6 1 C33 CONECT H7 1 C24 CONECT H8 1 C28 CONECT H9 1 C30 CONECT H10 1 C34 CONECT H11 1 C12 CONECT H12 1 C14 CONECT H13 1 C11 CONECT H14 1 C15 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C6 CONECT H20 1 C6 CONECT H21 1 C8 CONECT H22 1 C8 CONECT H23 1 C21 CONECT H24 1 C22 CONECT H25 1 C20 CONECT H26 1 C4 CONECT H27 1 C16 CONECT H28 1 C16 CONECT H29 1 C17 CONECT H30 1 C17 CONECT H31 1 N2 CONECT H32 1 O35 END HET S74 68 HETNAM S74 3-{4-[(1-{[(1s,2R,3S)-2,3-diphenylcyclopropyl]carbamoyl HETNAM 2 S74 }piperidin-4-yl)oxy]phenyl}propanoic acid FORMUL S74 C30 H32 N2 O4 RESIDUE S79 43 CONECT N1 3 C8 HN11 HN12 CONECT C8 3 N1 N2 N6 CONECT N2 2 C8 C4 CONECT C4 3 N2 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N3 C1 CONECT N3 3 C6 C9 HN3 CONECT C9 3 N3 N4 N5 CONECT N4 3 C9 C17 HN4 CONECT C17 4 N4 C18 H171 H172 CONECT C18 3 C17 C20 C19 CONECT C20 3 C18 C26 C21 CONECT C26 3 C20 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C21 H23 CONECT C21 3 C20 C23 C22 CONECT C22 3 C21 C27 H22 CONECT C27 3 C22 C19 H27 CONECT C19 3 C18 C27 H19 CONECT N5 2 C9 C1 CONECT C1 3 C6 N5 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 O1 N6 CONECT O1 1 C7 CONECT N6 3 C8 C7 HN6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H19 1 C19 CONECT H2 1 C2 CONECT HN6 1 N6 END HET S79 43 HETNAM S79 6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imid HETNAM 2 S79 azo[4,5-g]quinazolin-8-one FORMUL S79 C20 H16 N6 O1 RESIDUE S7B 28 CONECT C1 3 C16 C5 C2 CONECT C16 3 C1 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C12 H14 CONECT C12 3 C14 C13 C5 CONECT C13 4 C12 H13 H13A H13B CONECT C5 3 C1 C12 O6 CONECT O6 2 C5 C7 CONECT C7 3 O6 O11 C8 CONECT O11 1 C7 CONECT C8 4 C7 C10 C9 H8 CONECT C10 4 C8 C9 H10 H10A CONECT C9 4 C8 C10 H9 H9A CONECT C2 3 C1 O4 O3 CONECT O4 2 C2 HO4 CONECT O3 1 C2 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO4 1 O4 END HET S7B 28 HETNAM S7B 2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid FORMUL S7B C12 H12 O4 RESIDUE S7K 52 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C29 CONECT N11 2 C12 C16 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 C18 CONECT C17 4 C14 H17 H17A H17B CONECT C18 4 C16 C19 H18 H18A CONECT C19 4 C2 C18 H19 H19A CONECT N21 2 C22 C26 CONECT C22 3 N21 N22 C23 CONECT N22 3 C22 HN22 HN23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 N21 C25 C28 CONECT C27 4 C24 H27 H27A H27B CONECT C28 4 C26 C29 H28 H28A CONECT C29 4 C6 C28 N29 H29 CONECT N29 3 C29 HN29 HN2B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT HN29 1 N29 CONECT HN2B 1 N29 CONECT HN22 1 N22 CONECT HN23 1 N22 END HET S7K 52 HETNAM S7K (S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phen HETNAM 2 S7K yl)ethyl)-4-methylpyridin-2-amine FORMUL S7K C22 H26 N4 RESIDUE S7M 53 CONECT C1 4 S2 C28 H1 H2 CONECT S2 3 C1 C3 C10 CONECT C3 4 S2 C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C4 C6 N9 H7 CONECT C6 3 C5 O7 O8 CONECT O7 2 C6 H8 CONECT O8 1 C6 CONECT N9 3 C5 H9 H10 CONECT C10 4 S2 C11 H12 H13 CONECT C11 4 C10 C12 O15 H14 CONECT C12 4 C11 C13 O27 H15 CONECT C13 4 C12 C14 O26 H16 CONECT C14 4 C13 O15 N16 H17 CONECT O15 2 C11 C14 CONECT N16 3 C14 C17 C20 CONECT C17 3 N16 N18 H18 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C24 CONECT C20 3 N16 C19 N21 CONECT N21 2 C20 C22 CONECT C22 3 N21 N23 H19 CONECT N23 2 C22 C24 CONECT C24 3 C19 N23 N25 CONECT N25 3 C24 H20 H21 CONECT O26 2 C13 H22 CONECT O27 2 C12 H23 CONECT C28 4 C1 H24 H25 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 O7 CONECT H9 1 N9 CONECT H10 1 N9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C17 CONECT H19 1 C22 CONECT H20 1 N25 CONECT H21 1 N25 CONECT H22 1 O26 CONECT H23 1 O27 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C28 END HET S7M 53 HETSYN S7M S-ADENOSYL ETHIONINE HETNAM S7M [(3S)-3-amino-3-carboxypropyl]{[(2S,3S,4R,5R)-5-(6-amin HETNAM 2 S7M o-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]meth HETNAM 3 S7M yl}ethylsulfonium FORMUL S7M C16 H25 N6 O5 S1 1+ RESIDUE S80 66 CONECT C10 3 O4 N3 C5 CONECT O4 1 C10 CONECT N3 3 C10 C9 C18 CONECT C9 4 N3 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C10 C6 N2 H5 CONECT N2 3 C5 C4 HN2 CONECT C4 3 N2 C3 O3 CONECT C3 4 C4 C2 C14 H3 CONECT C2 4 C3 C1 C11 H2 CONECT C1 3 C2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 O2 HN1 CONECT O2 2 N1 HO2 CONECT C11 4 C2 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 O5 H131 H132 CONECT O5 2 C13 HO5 CONECT C14 4 C3 C15 H141 H142 CONECT C15 4 C14 C17 C16 H15 CONECT C17 4 C15 H171 H172 H173 CONECT C16 4 C15 H161 H162 H163 CONECT O3 1 C4 CONECT C18 4 N3 C19 H181 H182 CONECT C19 4 C18 O6 H191 H192 CONECT O6 2 C19 C20 CONECT C20 4 O6 H201 H202 H203 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO5 1 O5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET S80 66 HETSYN S80 A DISUBSTITUTED SUCCINYL CAPROLACTAM HYDROXYMATE MMP3 I HETSYN 2 S80 NHIBITOR HETNAM S80 N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-MET HETNAM 2 S80 HOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE FORMUL S80 C20 H37 N3 O6 RESIDUE S82 52 CONECT N1 3 C2 C14 C18 CONECT C2 3 N1 N3 O13 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C6 H4 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C4 C5 H6 H6A CONECT C7 3 C5 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O13 1 C2 CONECT C14 4 N1 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 C19 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 N1 C17 H18 H18A CONECT C19 3 C16 N20 O23 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 C24 CONECT N22 2 C21 O23 CONECT O23 2 C19 N22 CONECT C24 4 C21 C25 C26 H24 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C24 H26 H26A H26B CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET S82 52 HETNAM S82 4-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,2R)-2 HETNAM 2 S82 -phenylcyclopropyl]piperidine-1-carboxamide FORMUL S82 C20 H26 N4 O2 RESIDUE S88 56 CONECT F29 1 C27 CONECT C27 3 F29 C26 C28 CONECT C26 3 C27 C25 H1 CONECT C25 3 C26 C24 H2 CONECT C24 3 C25 C23 H3 CONECT C28 3 C27 C23 H4 CONECT C23 3 C24 C28 C22 CONECT C22 4 C23 N21 H5 H6 CONECT N21 3 C22 C19 H7 CONECT C19 3 N21 O20 C16 CONECT O20 1 C19 CONECT C16 4 C19 C15 C17 H8 CONECT C15 4 C16 C14 H9 H10 CONECT C14 4 C15 N13 H11 H12 CONECT N13 3 C14 C18 C11 CONECT C18 4 N13 C17 H14 H15 CONECT C17 4 C16 C18 H16 H17 CONECT C11 4 N13 C12 C10 H18 CONECT C12 4 C11 H19 H20 H21 CONECT C10 3 C11 C2 C9 CONECT C2 3 C10 C1 C3 CONECT C1 3 C2 C6 H22 CONECT C6 3 C1 C5 H23 CONECT C5 3 C6 C4 H24 CONECT C4 3 C5 C3 H25 CONECT C3 3 C2 C4 C7 CONECT C7 3 C3 C8 H26 CONECT C8 3 C7 C9 H27 CONECT C9 3 C10 C8 H28 CONECT H1 1 C26 CONECT H2 1 C25 CONECT H3 1 C24 CONECT H4 1 C28 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 N21 CONECT H8 1 C16 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C1 CONECT H23 1 C6 CONECT H24 1 C5 CONECT H25 1 C4 CONECT H26 1 C7 CONECT H27 1 C8 CONECT H28 1 C9 END HET S88 56 HETNAM S88 N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-yleth HETNAM 2 S88 yl]piperidine-4-carboxamide FORMUL S88 C25 H27 F1 N2 O1 RESIDUE S89 60 CONECT CAZ 3 OAB CAE NAY CONECT OAB 1 CAZ CONECT CAE 3 CAZ CAF HAE CONECT CAF 3 CAE CBB HAF CONECT CBB 3 CAF CAP CAQ CONECT CAP 3 CBB CAJ HAP CONECT CAJ 3 CAP CAG HAJ CONECT CAG 3 CAJ CAK HAG CONECT CAK 3 CAG CAQ HAK CONECT CAQ 3 CBB CAK HAQ CONECT NAY 3 CAZ CBF HNAY CONECT CBF 4 NAY CBA CAW HBF CONECT CBA 3 CBF OAC N CONECT OAC 1 CBA CONECT CAW 4 CBF CBD HAW HAWA CONECT CBD 3 CAW CAU CAT CONECT CAU 3 CBD CAO HAU CONECT CAT 3 CBD CAN HAT CONECT CAO 3 CAU CAI HAO CONECT CAN 3 CAT CAI HAN CONECT CAI 3 CAO CAN HAI CONECT N 3 CBA CA HN CONECT CA 4 N C CB HA CONECT C 4 CA O H H1 CONECT O 2 C HO CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAQ 1 CAQ CONECT HNAY 1 NAY CONECT HBF 1 CBF CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAI 1 CAI CONECT HN 1 N CONECT HA 1 CA CONECT H 1 C CONECT H1 1 C CONECT HO 1 O CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET S89 60 HETNAM S89 N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-p HETNAM 2 S89 henylprop-2-enoyl]-L-phenylalaninamide FORMUL S89 C27 H28 N2 O3 RESIDUE S8F 41 CONECT N01 2 C02 C05 CONECT C02 3 N01 N03 H02 CONECT N03 3 C02 C04 C12 CONECT C04 3 N03 C05 H04 CONECT C05 3 N01 C04 H05 CONECT C1' 3 C2' C21 C6' CONECT N11 2 C12 C16 CONECT C12 3 N03 N11 N13 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 H16 CONECT C17 4 C14 N18 H17 H17A CONECT N18 3 C17 C19 HN18 CONECT C19 4 N18 C20 H19 H19A CONECT C2' 3 C1' C3' H2' CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C1' C20 H21 H21A CONECT C3' 3 C2' C4' F7' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT F7' 1 C3' CONECT H02 1 C02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H2' 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET S8F 41 HETSYN S8F N-(2-(1H-IMIDAZOL-1-YL)-4-PYRIMIDYLMETHYL)-3-(3-FLUOROP HETSYN 2 S8F HENYL)PROPAN-1-AMINE HETNAM S8F 3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4- HETNAM 2 S8F yl]methyl}propan-1-amine FORMUL S8F C17 H18 F1 N5 RESIDUE S8Y 59 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C3 C9 H5 CONECT C6 3 C7 C10 H6 CONECT C7 3 C6 C11 H7 CONECT C8 3 C10 C12 C13 CONECT C9 3 C4 C5 C22 CONECT C10 3 C6 C8 C21 CONECT C11 3 C7 C12 O31 CONECT C12 3 C8 C11 O32 CONECT C13 3 C8 O27 O28 CONECT C14 3 C22 N24 O29 CONECT C15 3 N25 N26 O30 CONECT C16 4 O31 O32 H161 H162 CONECT C17 4 C23 H171 H172 H173 CONECT C18 4 C23 H181 H182 H183 CONECT C19 4 C23 H191 H192 H193 CONECT C20 4 N26 H201 H202 H203 CONECT C21 4 C10 N26 H211 H212 CONECT C22 4 C9 C14 N25 H22 CONECT C23 4 C17 C18 C19 N24 CONECT N24 3 C14 C23 H24 CONECT N25 3 C15 C22 H25 CONECT N26 3 C15 C20 C21 CONECT O27 2 C13 H27 CONECT O28 1 C13 CONECT O29 1 C14 CONECT O30 1 C15 CONECT O31 2 C11 C16 CONECT O32 2 C12 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H27 1 O27 CONECT H24 1 N24 CONECT H25 1 N25 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET S8Y 59 HETNAM S8Y 5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl- HETNAM 2 S8Y ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4 HETNAM 3 S8Y -carboxylic acid FORMUL S8Y C23 H27 N3 O6 RESIDUE S8Z 53 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H31C H32C CONECT C4 2 C3 C5 CONECT C5 2 C4 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C6 C10 H11 CONECT C12 4 C10 C13 N20 C24 CONECT C13 3 C12 N14 N18 CONECT N14 2 C13 C15 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 C17 F22 F23 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C13 C17 C19 CONECT C19 3 N18 N20 N21 CONECT N20 2 C12 C19 CONECT N21 3 C19 H211 H212 CONECT F22 1 C16 CONECT F23 1 C16 CONECT C24 3 C12 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 O30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 2 C27 C31 CONECT C31 4 O30 F32 F33 H31 CONECT F32 1 C31 CONECT F33 1 C31 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H31 1 C31 END HET S8Z 53 HETNAM S8Z (8R)-8-[4-(DIFLUOROMETHOXY)PHENYL]-3,3-DIFLUORO-8-[3-(3 HETNAM 2 S8Z -METHOXYPROP-1-YN-1-YL)PHENYL]-2,3,4,8-TETRAHYDROIMIDAZ HETNAM 3 S8Z O[1,5-A]PYRIMIDIN-6-AMINE FORMUL S8Z C23 H20 F4 N4 O2 RESIDUE S91 47 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O1 O2 CONECT O1 2 C8 HO1 CONECT O2 1 C8 CONECT N1 2 C9 C12 CONECT C9 3 N1 C10 N3 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 N2 H11 CONECT N2 2 C11 C12 CONECT C12 3 N1 N2 N4 CONECT C13 3 C10 O3 N5 CONECT O3 1 C13 CONECT N3 3 C9 C17 HN3 CONECT N4 3 C4 C12 HN4 CONECT N5 3 C13 HN51 HN52 CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 N3 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 4 C19 H201 H202 H203 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET S91 47 HETSYN S91 (4-{[5-CARBAMOYL-4-(3-METHYLANILINO)PYRIMIDIN-2-YL]AMIN HETSYN 2 S91 O}PHENYL)ACETIC ACID HETNAM S91 [4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMID HETNAM 2 S91 IN-2-YL}AMINO)PHENYL]ACETIC ACID FORMUL S91 C20 H19 N5 O3 RESIDUE S94 49 CONECT C18 3 C16 C17 H1 CONECT C23 3 C22 C24 H2 CONECT C16 3 C18 C15 H3 CONECT C17 3 C18 C14 H4 CONECT C22 3 C23 C21 H5 CONECT C24 3 C23 C25 H6 CONECT C15 3 C16 C10 H7 CONECT C14 3 C17 C10 H8 CONECT C21 3 C22 C20 H9 CONECT C25 3 C24 C20 H10 CONECT C10 3 C15 C14 C2 CONECT C20 3 C21 C25 O19 CONECT C6 3 N8 N5 O11 CONECT C4 4 C9 C7 H11 H12 CONECT C12 4 C13 C7 H13 H14 CONECT C3 4 C2 C1 H15 H16 CONECT C9 4 C4 N8 H17 H18 CONECT C13 4 C12 N8 H19 H20 CONECT C2 4 C10 C3 C1 H21 CONECT C1 4 C3 C2 N5 H22 CONECT C7 4 C4 C12 O19 H23 CONECT N8 3 C6 C9 C13 CONECT N5 3 C6 C1 H24 CONECT O11 1 C6 CONECT O19 2 C20 C7 CONECT H1 1 C18 CONECT H2 1 C23 CONECT H3 1 C16 CONECT H4 1 C17 CONECT H5 1 C22 CONECT H6 1 C24 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C21 CONECT H10 1 C25 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C3 CONECT H16 1 C3 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C2 CONECT H22 1 C1 CONECT H23 1 C7 CONECT H24 1 N5 END HET S94 49 HETNAM S94 4-phenoxy-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-c HETNAM 2 S94 arboxamide FORMUL S94 C21 H24 N2 O2 RESIDUE S97 56 CONECT C29 4 C26 H291 H292 H293 CONECT C26 3 C29 C27 C25 CONECT C27 3 C26 C22 H27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 N28 N23 CONECT N28 3 C24 H281 H282 CONECT N23 2 C24 C22 CONECT C22 3 C27 N23 C21 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C16 H201 H202 CONECT C16 3 C20 C17 C15 CONECT C17 3 C16 C12 H17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C18 C13 CONECT C18 4 C14 N19 H181 H182 CONECT N19 3 C18 H191 H192 CONECT C13 3 C14 C12 H13 CONECT C12 3 C17 C13 C11 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C07 H101 H102 CONECT C07 3 C10 N06 C08 CONECT N06 2 C07 C05 CONECT C05 3 N06 N01 C04 CONECT N01 3 C05 C02 H01 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C05 C03 C09 CONECT C09 3 C04 C08 H09 CONECT C08 3 C07 C09 H08 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H13 1 C13 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H08 1 C08 CONECT H01 1 N01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H09 1 C09 END HET S97 56 HETNAM S97 6-(2-{3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6- HETNAM 2 S97 yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine FORMUL S97 C24 H27 N5 RESIDUE S98 34 CONECT N2 3 C3 C1 HN2 CONECT C3 3 N2 C12 C4 CONECT C12 3 C3 N13 C11 CONECT N13 2 C12 C1 CONECT C1 3 N2 N13 N14 CONECT N14 3 C1 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 3 C15 C121 S1 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C5 N9 CONECT C5 3 C10 C6 C4 CONECT C6 3 C5 O21 N7 CONECT O21 1 C6 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 N22 N9 CONECT N22 3 C8 HN22 HN2A CONECT N9 2 C10 C8 CONECT C4 3 C3 C5 H4 CONECT C121 3 C16 C13 H111 CONECT C13 3 C121 C14 H13 CONECT C14 3 C13 S1 H151 CONECT S1 2 C16 C14 CONECT HN2 1 N2 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H11 1 C11 CONECT HN7 1 N7 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H4 1 C4 CONECT H111 1 C121 CONECT H13 1 C13 CONECT H151 1 C14 END HET S98 34 HETSYN S98 1-(2-thienyl)methyl-2-amino-lin-Benzogunaine HETNAM S98 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-i HETNAM 2 S98 midazo[4,5-g]quinazolin-8-one FORMUL S98 C14 H12 N6 O1 S1 RESIDUE S99 50 CONECT CAI 3 CAE CAV HAI CONECT CAE 3 CAI CAC HAE CONECT CAC 3 CAE CAF HAC CONECT CAF 3 CAC CAJ HAF CONECT CAJ 3 CAF CAV HAJ CONECT CAV 3 CAI CAJ CAQ CONECT CAQ 4 CAV CAO HAQ1 HAQ2 CONECT CAO 4 CAQ CAM HAO1 HAO2 CONECT CAM 4 CAO CAN HAM1 HAM2 CONECT CAN 4 CAM CAP HAN1 HAN2 CONECT CAP 4 CAN CAR HAP1 HAP2 CONECT CAR 4 CAP CAZ HAR1 HAR2 CONECT CAZ 4 CAR OAA OXT CAY CONECT OAA 2 CAZ HAA CONECT OXT 2 CAZ HXT CONECT CAY 3 CAZ NAT OAU CONECT NAT 2 CAY CAX CONECT OAU 2 CAY CAL CONECT CAL 3 OAU CAX HAL CONECT CAX 3 NAT CAL CAW CONECT CAW 3 CAX CAK NAS CONECT CAK 3 CAW CAG HAK CONECT CAG 3 CAK CAD HAG CONECT CAD 3 CAG CAH HAD CONECT CAH 3 CAD NAS HAH CONECT NAS 2 CAW CAH CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAA 1 OAA CONECT HXT 1 OXT END HET S99 50 HETNAM S99 7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1- HETNAM 2 S99 diol FORMUL S99 C21 H24 N2 O3 RESIDUE S9L 29 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C12 CONECT C12 4 O5' C22 H121 H122 CONECT C22 4 C12 OH3 H221 H222 CONECT OH3 2 C22 C23 CONECT C13 4 C23 OH4 H131 H132 CONECT C23 4 OH3 C13 H231 H232 CONECT OH4 2 C13 C24 CONECT C14 4 C24 O3' H141 H142 CONECT C24 4 OH4 C14 H241 H242 CONECT O3' 2 C14 HO3' CONECT HO3P 1 O3P CONECT HO1P 1 O1P CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HO3' 1 O3' END HET S9L 29 HETNAM S9L 2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHYL DIHYDROGEN PHOSPHATE FORMUL S9L C6 H15 O7 P1 RESIDUE SA0 38 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAO CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAA 2 CAJ HOAA CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAN HAH CONECT CAI 3 CAG CAO HAI CONECT CAJ 4 OAA CAN HAJ HAJA CONECT CAN 3 CAH CAJ CAO CONECT CAO 3 O1 CAI CAN CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOAA 1 OAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET SA0 38 HETSYN SA0 Salicin HETNAM SA0 2-(hydroxymethyl)phenyl beta-D-glucopyranoside FORMUL SA0 C13 H18 O7 RESIDUE SA1 41 CONECT C1 4 O2 C20 H11A H12A CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 C5 C9 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 C6 C20 H5 CONECT C6 3 C5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 HN8 CONECT C9 4 C3 N8 C10 C18 CONECT C10 4 C9 C11 O17 H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT O17 2 C10 HO17 CONECT C18 3 C9 O19 H18 CONECT O19 1 C18 CONECT C20 4 C1 C5 H201 H202 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 END HET SA1 41 HETNAM SA1 (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHY HETNAM 2 SA1 L)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CA HETNAM 3 SA1 RBALDEHYDE FORMUL SA1 C15 H21 N1 O4 RESIDUE SA2 43 CONECT O23 2 C20 HO23 CONECT C20 3 O23 O22 C19 CONECT O22 1 C20 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 3 C17 O24 O15 CONECT O24 1 C16 CONECT O15 2 C16 C14 CONECT C14 4 O15 C2 H141 H142 CONECT C2 4 C14 S1 C21 C3 CONECT S1 3 C2 O13 O12 CONECT O13 2 S1 HO13 CONECT O12 1 S1 CONECT C21 4 C2 H211 H212 H213 CONECT C3 4 C2 C9 N4 H3 CONECT C9 3 C3 O10 O11 CONECT O10 2 C9 HO10 CONECT O11 1 C9 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H52 CONECT C6 3 C5 C7 H62 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT HO23 1 O23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HO13 1 O13 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H3 1 C3 CONECT HO10 1 O10 CONECT HN4 1 N4 CONECT H52 1 C5 CONECT H62 1 C6 CONECT H7 1 C7 END HET SA2 43 HETSYN SA2 4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2 HETSYN 2 SA2 -TRANS-DECENEDIOIC ACID HETNAM SA2 (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN- HETNAM 2 SA2 1-YL]-3-SULFINO-D-VALINE FORMUL SA2 C13 H19 N1 O9 S1 RESIDUE SA3 59 CONECT O1 2 C6 HO1 CONECT C6 3 O1 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C11 CONECT C2 3 C3 N9 C1 CONECT N9 3 C2 C10 C31 CONECT C1 3 C6 C2 H1 CONECT C11 3 C3 C15 C10 CONECT C15 3 C11 C18 C14 CONECT C18 3 C15 O37 N17 CONECT O37 1 C18 CONECT N17 3 C18 C16 H17 CONECT C14 3 C15 C16 C13 CONECT C16 3 N17 C14 O38 CONECT O38 1 C16 CONECT C13 3 C14 C21 C12 CONECT C21 3 C13 C20 C25 CONECT C20 3 C21 N19 C22 CONECT N19 3 C20 C12 H19 CONECT C12 3 C13 N19 C10 CONECT C10 3 N9 C11 C12 CONECT C25 3 C21 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 O2 CONECT C22 3 C20 C23 H22 CONECT O2 2 C23 HO2 CONECT C31 4 N9 C32 O5 H31 CONECT C32 4 C31 O32 C33 H32 CONECT O32 2 C32 H6 CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 H3 CONECT C34 4 C33 O34 C35 H34 CONECT O34 2 C34 H2 CONECT C35 4 C34 C36 O5 H35 CONECT C36 4 C35 O36 H361 H362 CONECT O36 2 C36 H36 CONECT O5 2 C31 C35 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H17 1 N17 CONECT H19 1 N19 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H22 1 C22 CONECT HO2 1 O2 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H6 1 O32 CONECT H33 1 C33 CONECT H3 1 O33 CONECT H34 1 C34 CONECT H2 1 O34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H36 1 O36 END HET SA3 59 HETNAM SA3 2,10-DIHYDROXY-12-(BETA-D-GLUCOPYRANOSYL)-6,7,12,13-TET HETNAM 2 SA3 RAHYDROINDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5,7-DIONE FORMUL SA3 C26 H21 N3 O9 RESIDUE SA6 43 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 O6 C10 CONECT C5 4 C4 H5 H5A H5B CONECT O6 2 C4 HO6 CONECT C7 3 C3 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 4 C4 N9 C11 C13 CONECT C11 3 C10 O12 H11 CONECT O12 1 C11 CONECT C13 4 C10 O14 C15 H13 CONECT O14 2 C13 HO14 CONECT C15 4 C13 C16 C20 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HO6 1 O6 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET SA6 43 HETNAM SA6 (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methy HETNAM 2 SA6 l]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbal HETNAM 3 SA6 dehyde FORMUL SA6 C15 H23 N1 O4 RESIDUE SA8 50 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB ND HG1 HG2 CONECT ND 3 CG CE C5' CONECT CE 4 ND HE1 HE2 HE3 CONECT C5' 4 ND C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 END HET SA8 50 HETSYN SA8 5'-[N-[(3S)-3-AMINO-3-CARBOXYPROPYL]-N-METHYLAMINO]-5'- HETSYN 2 SA8 DEOXYADENOSINE HETNAM SA8 S-5'-AZAMETHIONINE-5'-DEOXYADENOSINE FORMUL SA8 C15 H23 N7 O5 RESIDUE SA9 17 CONECT OAA 2 CAG HOAA CONECT OAB 2 CAH HOAB CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAF HAD CONECT CAE 3 CAC CAH HAE CONECT CAF 3 CAD CAI HAF CONECT CAG 4 OAA CAI HAG HAGA CONECT CAH 3 OAB CAE CAI CONECT CAI 3 CAF CAG CAH CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG END HET SA9 17 HETNAM SA9 2-(hydroxymethyl)phenol FORMUL SA9 C7 H8 O2 RESIDUE SAA 22 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O8 C9 C10 CONECT O8 2 C7 HO8 CONECT C9 4 C7 H91 H92 H93 CONECT C10 3 C7 O1 O2 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO2 1 O2 END HET SAA 22 HETSYN SAA (S)-2-HYDROXY-2-PHENYLPROPIONIC ACID;(S)-ALPHA-METHYLMA HETSYN 2 SAA NDELIC ACID HETNAM SAA (S)-ATROLACTIC ACID FORMUL SAA C9 H10 O3 RESIDUE SAB 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O7 N CONECT O7 1 C7 CONECT N 3 C7 C1' HN CONECT C1' 4 N C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' N4' H4'1 H4'2 CONECT N4' 3 C4' HN41 HN42 CONECT S 4 C4 O1S O2S N3S CONECT O1S 1 S CONECT O2S 1 S CONECT N3S 3 S HN31 HN32 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN 1 N CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT HN31 1 N3S CONECT HN32 1 N3S END HET SAB 35 HETNAM SAB 4-SULFONAMIDE-[1-(4-AMINOBUTANE)]BENZAMIDE FORMUL SAB C11 H17 N3 O3 S1 RESIDUE SAC 19 CONECT C1A 3 C2A OAC N CONECT C2A 4 C1A H2A1 H2A2 H2A3 CONECT OAC 1 C1A CONECT N 3 C1A CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 OG END HET SAC 19 HETNAM SAC N-ACETYL-SERINE FORMUL SAC C5 H9 N1 O4 RESIDUE SAD 70 CONECT PA 4 O1A O2A O5B C3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C3 4 PA PN H31 H32 CONECT PN 4 C3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HON2 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D C2N H1D CONECT C2N 3 C1D N3N SE1N CONECT N3N 2 C2N C4N CONECT C4N 3 N3N C5N C6N CONECT C5N 3 C4N SE1N HN5 CONECT SE1N 2 C2N C5N CONECT C6N 3 C4N O6N N6N CONECT O6N 1 C6N CONECT N6N 3 C6N H61N H62N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H31 1 C3 CONECT H32 1 C3 CONECT HON2 1 O2N CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT HN5 1 C5N CONECT H61N 1 N6N CONECT H62N 1 N6N END HET SAD 70 HETNAM SAD BETA-METHYLENE-SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCL HETNAM 2 SAD EOTIDE FORMUL SAD C20 H27 N7 O13 P2 Se1 RESIDUE SAE 68 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HON2 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D C2N H1D CONECT C2N 3 C1D N3N SE1N CONECT N3N 2 C2N C4N CONECT C4N 3 N3N C5N C6N CONECT C5N 3 C4N SE1N HN5 CONECT SE1N 2 C2N C5N CONECT C6N 3 C4N O6N N6N CONECT O6N 1 C6N CONECT N6N 3 C6N H61N H62N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT HON2 1 O2N CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT HN5 1 C5N CONECT H61N 1 N6N CONECT H62N 1 N6N END HET SAE 68 HETNAM SAE SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE FORMUL SAE C19 H25 N7 O14 P2 Se1 RESIDUE SAF 27 CONECT C1 3 C6 C40 H1 CONECT C3 3 C4 C40 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O4 2 C4 H4 CONECT N2 3 C7 C8 C9 CONECT C7 4 N2 H7C1 H7C2 H7C3 CONECT C8 4 N2 H8C1 H8C2 H8C3 CONECT C9 4 N2 C10 C40 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C40 3 C1 C3 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 O4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET SAF 27 HETNAM SAF 3-[(1S)-1-(DIMETHYLAMINO)ETHYL]PHENOL FORMUL SAF C10 H15 N1 O1 RESIDUE SAG 39 CONECT F3 1 C3 CONECT C3 3 F3 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 O8 H7C1 H7C2 CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 C15 CONECT C15 3 C12 N16 H15 CONECT N16 2 C15 C17 CONECT C17 4 N16 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 H211 H212 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 N21 CONECT H212 1 N21 END HET SAG 39 HETSYN SAG SAFINAMIDE HETNAM SAG (S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE] FORMUL SAG C17 H17 F1 N2 O2 RESIDUE SAH 46 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG C5' CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SAH 46 HETNAM SAH S-ADENOSYL-L-HOMOCYSTEINE FORMUL SAH C14 H20 N6 O5 S1 RESIDUE SAI 46 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SE HG1 HG2 CONECT SE 2 CG C5' CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C5' 4 SE C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SAI 46 HETNAM SAI S-ADENOSYL-L-HOMOSELENOCYSTEINE FORMUL SAI C14 H20 N6 O5 Se1 RESIDUE SAK 35 CONECT CAG 3 CAE CAR HAG CONECT CAE 3 CAG CAO HAE CONECT CAO 3 CAE OAC CAF CONECT OAC 2 CAO HOAC CONECT CAF 3 CAO CAH HAF CONECT CAH 3 CAF CAR HAH CONECT CAR 3 CAG CAH CAU CONECT CAU 4 CAR OAM CAK HAU CONECT OAM 2 CAU CAS CONECT CAK 4 CAU CAN HAK HAKA CONECT CAN 3 CAK OAB CAT CONECT OAB 1 CAN CONECT CAT 3 CAN CAS CAQ CONECT CAS 3 OAM CAT CAJ CONECT CAJ 3 CAS CAP HAJ CONECT CAP 3 CAJ OAL CAI CONECT OAL 2 CAP CAA CONECT CAA 4 OAL HAA HAAA HAAB CONECT CAI 3 CAP CAQ HAI CONECT CAQ 3 CAT CAI OAD CONECT OAD 2 CAQ HOAD CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAU 1 CAU CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAJ 1 CAJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAI 1 CAI CONECT HOAD 1 OAD END HET SAK 35 HETSYN SAK sakuranetin HETNAM SAK (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydr HETNAM 2 SAK o-4H-chromen-4-one FORMUL SAK C16 H14 O5 RESIDUE SAL 16 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' HO2' CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O2 2 C2 HO2 CONECT HO2' 1 O2' CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 END HET SAL 16 HETSYN SAL SALICYLIC ACID HETNAM SAL 2-HYDROXYBENZOIC ACID FORMUL SAL C7 H6 O3 RESIDUE SAM 49 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 3 CG CE C5' CONECT CE 4 SD HE1 HE2 HE3 CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SAM 49 HETNAM SAM S-ADENOSYLMETHIONINE FORMUL SAM C15 H22 N6 O5 S1 RESIDUE SAN 19 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 HN11 HN12 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C4 N2 O1 O2 CONECT N2 3 S HN21 HN22 CONECT O1 1 S CONECT O2 1 S CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET SAN 19 HETNAM SAN SULFANILAMIDE FORMUL SAN C6 H8 N2 O2 S1 RESIDUE SAP 47 CONECT PG 4 S1G O2G O3G O3B CONECT S1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SAP 47 HETNAM SAP ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE FORMUL SAP C10 H16 N5 O12 P3 S1 RESIDUE SAQ 32 CONECT N1 3 C6 C2 HN1 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 C10 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 O16 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 N12 C9 CONECT C10 3 C4 C9 H10 CONECT N12 3 C8 C13 HN12 CONECT C13 3 N12 N14 N15 CONECT C2 3 N1 N3 H2 CONECT C9 3 C8 C10 N14 CONECT N14 2 C13 C9 CONECT N15 3 C13 C25 HN15 CONECT O16 1 C6 CONECT C25 4 N15 C11 H25 H25A CONECT C11 3 C25 S1 C14 CONECT S1 2 C11 C12 CONECT C12 3 S1 C131 H9 CONECT C131 3 C12 C14 H101 CONECT C14 3 C11 C131 H11 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H2 1 C2 CONECT HN15 1 N15 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H9 1 C12 CONECT H101 1 C131 CONECT H11 1 C14 END HET SAQ 32 HETSYN SAQ 2-[(2-Thienylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g HETSYN 2 SAQ ]quinazolin-8-one HETNAM SAQ 2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4 HETNAM 2 SAQ ,5-g]quinazolin-8-one FORMUL SAQ C14 H11 N5 O1 S1 RESIDUE SAR 13 CONECT N 3 CA CN H CONECT CA 4 N C HA2 HA3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N HN1 HN2 HN3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HXT 1 OXT END HET SAR 13 HETNAM SAR SARCOSINE FORMUL SAR C3 H7 N1 O2 RESIDUE SAS 42 CONECT C1 3 C2 N1 N2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N1 H5 CONECT N1 2 C1 C5 CONECT N2 3 C1 S1 HN2 CONECT S1 4 N2 O1 O2 C6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C6 3 S1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT N3 2 C9 N4 CONECT N4 2 N3 C12 CONECT C12 3 N4 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 O3 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C14 O4 O5 CONECT O3 2 C15 HO3 CONECT O4 1 C18 CONECT O5 2 C18 HO5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET SAS 42 HETSYN SAS SULFASALAZINE HETNAM SAS 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO) HETNAM 2 SAS BENZOIC ACID FORMUL SAS C18 H14 N4 O5 S1 RESIDUE SAT 12 CONECT O5 1 S1 CONECT S1 4 O5 O3 O4 C2 CONECT O3 1 S1 CONECT O4 2 S1 HO4 CONECT C2 4 S1 C1 H21 H22 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT HO4 1 O4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 END HET SAT 12 HETNAM SAT sulfoacetic acid FORMUL SAT C2 H4 O5 S1 RESIDUE SAU 39 CONECT N 3 C10 C12 C25 CONECT C1 4 O1 O2 H1 H1A CONECT O1 2 C1 C3 CONECT C2 3 O2 C3 C4 CONECT O2 2 C1 C2 CONECT C3 3 O1 C2 C7 CONECT O3 2 C20 C23 CONECT C4 3 C2 C5 H4 CONECT O4 2 C21 C23 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C10 CONECT C7 3 C3 C6 H7 CONECT C8 3 C5 C9 H8 CONECT C9 3 C8 C15 H9 CONECT C10 3 N C6 C15 CONECT C12 3 N C13 H12 CONECT C13 3 C12 C14 C21 CONECT C14 3 C13 C15 C18 CONECT C15 3 C9 C10 C14 CONECT C18 3 C14 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 O3 C19 C21 CONECT C21 3 O4 C13 C20 CONECT C23 4 O3 O4 H23 H23A CONECT C25 4 N H25 H25A H25B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET SAU 39 HETSYN SAU Sanguinarine HETNAM SAU 13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phe HETNAM 2 SAU nanthridin-13-ium FORMUL SAU C20 H14 N1 O4 1+ RESIDUE SAV 52 CONECT N1 3 C4 C5 HN1 CONECT N3 3 C8 C9 HN3 CONECT C4 3 N1 C17 C3 CONECT C5 3 N1 N2 N6 CONECT C6 3 C7 N2 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N3 C7 N6 CONECT C10 3 C9 C11 H10 CONECT C13 3 C12 C14 N4 CONECT C15 3 C12 N5 C16 CONECT C17 3 C4 C18 H17 CONECT C20 3 C2 C18 O3 CONECT C21 4 O3 H21 H21A H21B CONECT C1 4 O1 H1 H1A H1B CONECT O1 2 C1 C2 CONECT C2 3 C20 O1 C3 CONECT C3 3 C4 C2 H3 CONECT N2 2 C5 C6 CONECT C9 3 N3 C10 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C15 C11 CONECT C14 4 C13 H14 H14A H14B CONECT N4 2 C13 N5 CONECT N5 3 C15 N4 HN5 CONECT C16 3 C15 C9 H16 CONECT N6 2 C5 C8 CONECT C18 3 C17 C20 O2 CONECT O2 2 C18 C19 CONECT C19 4 O2 H19 H19A H19B CONECT O3 2 C20 C21 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN5 1 N5 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET SAV 52 HETNAM SAV N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyp HETNAM 2 SAV henyl)pyrimidine-2,4-diamine FORMUL SAV C21 H22 N6 O3 RESIDUE SAW 84 CONECT C1 4 C2 C5 H1 H1A CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 C8 H3 H3A CONECT C4 4 C2 C9 H4 H4A CONECT C5 4 C1 C6 C7 O39 CONECT C6 4 C5 C8 H6 H6A CONECT C7 4 C5 C9 H7 H7A CONECT C8 4 C3 C6 C10 H8 CONECT C9 4 C4 C7 C10 C24 CONECT C10 4 C8 C9 H10 H10A CONECT C11 3 C12 C14 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 N21 CONECT C15 3 C14 C16 C20 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 C18 S36 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C14 C22 C23 CONECT C22 4 N21 H22 H22A H22B CONECT C23 4 N21 H23 H23A H23B CONECT C24 3 C9 N25 O38 CONECT N25 3 C24 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT N34 3 C33 S36 HN34 CONECT O35 1 S36 CONECT S36 4 C17 N34 O35 O37 CONECT O37 1 S36 CONECT O38 1 C24 CONECT O39 2 C5 HO39 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN34 1 N34 CONECT HO39 1 O39 END HET SAW 84 HETNAM SAW (1R,3S,5R,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl] HETNAM 2 SAW sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]de HETNAM 3 SAW cane-1-carboxamide FORMUL SAW C31 H45 N3 O4 S1 RESIDUE SAX 53 CONECT C1 3 C2 C6 C19 CONECT O1 2 C2 HO1 CONECT C2 3 C1 O1 C3 CONECT O2 2 C6 C7 CONECT C3 3 C2 C4 H3 CONECT O3 1 C19 CONECT C4 3 C3 C5 H4 CONECT O4 2 C19 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 O2 C5 CONECT C7 4 O2 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C19 3 C1 O3 O4 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET SAX 53 HETNAM SAX 2-(dodecyloxy)-6-hydroxybenzoic acid FORMUL SAX C19 H30 O4 RESIDUE SAY 36 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' CAA H1' CONECT CAA 3 C1' CAB CAF CONECT CAB 3 CAA CAC HAB CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAG CAC CONECT CAG 3 CAD OAH HAG CONECT CAC 3 CAB CAD OAR CONECT OAR 2 CAC HAR CONECT OAH 1 CAG CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HAB 1 CAB CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAR 1 OAR END HET SAY 36 HETSYN SAY 2'-DEOXY-1'-(3-HYDROXY-4-FORMYLPHENYL)RIBOSE-5'-MONOPHO HETSYN 2 SAY SPHATE HETNAM SAY [(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-4-methanoyl-phenyl)o HETNAM 2 SAY xolan-2-yl]methyl dihydrogen phosphate FORMUL SAY C12 H15 O8 P1 RESIDUE SAZ 41 CONECT C01 4 C02 C03 N35 H01 CONECT C02 4 C01 C05 H021 H022 CONECT C03 4 C01 C07 H031 H032 CONECT C05 3 C02 C25 H05 CONECT C07 4 C03 C25 H071 H072 CONECT C08 3 C09 C13 H08 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 N35 H101 H102 CONECT C13 3 C08 C16 C17 CONECT C16 4 C13 H161 H162 H163 CONECT C17 4 C13 H171 H172 H173 CONECT C25 3 C05 C07 C26 CONECT C26 4 C25 H261 H262 H263 CONECT N35 4 C01 C10 C36 H35 CONECT C36 4 N35 H361 H362 H363 CONECT H01 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H05 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H08 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H35 1 N35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET SAZ 41 HETSYN SAZ (4S)-7-AZABISABOLENE; S-AZABISABOLENE HETNAM SAZ (1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENA HETNAM 2 SAZ MINIUM FORMUL SAZ C14 H26 N1 1+ RESIDUE SB 1 END HET SB 1 HETNAM SB ANTIMONY (III) ION FORMUL SB Sb1 3+ RESIDUE SB0 48 CONECT F8 1 C2 CONECT C2 3 F8 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H2 CONECT C5 3 C6 C4 C7 CONECT C4 3 C5 C3 H3 CONECT C3 3 C2 C4 H4 CONECT C7 3 C5 N9 C12 CONECT N9 2 C7 C10 CONECT C10 3 N9 N11 H5 CONECT N11 3 C10 C19 C12 CONECT C19 4 N11 C20 C24 H6 CONECT C20 4 C19 C21 H7 H8 CONECT C21 4 C20 C22 H9 H10 CONECT C22 4 C21 O25 C23 H11 CONECT O25 2 C22 H12 CONECT C23 4 C22 C24 H13 H14 CONECT C24 4 C19 C23 H15 H16 CONECT C12 3 C7 N11 C13 CONECT C13 3 C12 N14 C18 CONECT N14 2 C13 C15 CONECT C15 3 N14 O26 N16 CONECT O26 2 C15 C27 CONECT C27 4 O26 H17 H18 H19 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H20 CONECT C18 3 C13 C17 H21 CONECT H1 1 C1 CONECT H2 1 C6 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5 1 C10 CONECT H6 1 C19 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 O25 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 C17 CONECT H21 1 C18 END HET SB0 48 HETNAM SB0 trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl) HETNAM 2 SB0 -1H-imidazol-1-yl]cyclohexanol FORMUL SB0 C20 H21 F1 N4 O2 RESIDUE SB1 70 CONECT N1 3 C2 C21 C25 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 C26 C27 CONECT C5 4 C4 O6 H51 H52 CONECT O6 2 C5 C7 CONECT C7 3 O6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 3 O19 O20 C21 CONECT O20 1 C20 CONECT C21 4 N1 C20 C22 H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 N1 C24 H251 H252 CONECT C26 4 C4 H261 H262 H263 CONECT C27 4 C4 H271 H272 H273 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET SB1 70 HETNAM SB1 (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBIC HETNAM 2 SB1 YCLO[19.4.0] PENTACOSANE FORMUL SB1 C24 H39 N1 O6 RESIDUE SB2 43 CONECT O2 1 S1 CONECT C1 4 S1 H11 H12 H13 CONECT S1 3 O2 C1 CA3 CONECT CA1 3 CA2 CA6 HA1 CONECT CA2 3 CA1 CA3 HA2 CONECT CA3 3 S1 CA2 CA4 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA1 CA5 CC2 CONECT NB1 2 CB2 CB6 CONECT CB2 3 NB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 CC5 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 NB1 CB5 HB6 CONECT NC1 3 CC2 CC5 HN1 CONECT CC2 3 CA6 NC1 NC3 CONECT NC3 2 CC2 CC4 CONECT CC4 3 NC3 CC5 CD6 CONECT CC5 3 CB4 NC1 CC4 CONECT CD1 3 CD2 CD6 HD1 CONECT CD2 3 CD1 CD3 HD2 CONECT CD3 3 CD2 CD4 FD3 CONECT CD4 3 CD3 CD5 HD4 CONECT CD5 3 CD4 CD6 HD5 CONECT CD6 3 CC4 CD1 CD5 CONECT FD3 1 CD3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HN1 1 NC1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD4 1 CD4 CONECT HD5 1 CD5 END HET SB2 43 HETNAM SB2 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H- HETNAM 2 SB2 IMIDAZOL-4-YL]-PYRIDINE FORMUL SB2 C21 H16 F1 N3 O1 S1 RESIDUE SB3 68 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C2 C6 C8 CONECT O1 1 C1 CONECT O2 2 C1 C15 CONECT C8 3 N7 O3 C9 CONECT O3 1 C8 CONECT C9 3 C8 O4 C10 CONECT O4 1 C9 CONECT C10 4 C9 C11 C13 C14 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C10 H131 H132 H133 CONECT C14 4 C10 H141 H142 H143 CONECT C15 4 O2 C16 C24 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C15 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET SB3 68 HETNAM SB3 1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)- HETNAM 2 SB3 2-PIPERIDINE CARBOXYLATE FORMUL SB3 C28 H35 N1 O4 RESIDUE SB4 44 CONECT CA1 4 CA2 CA6 H11 H12 CONECT CA2 4 CA1 NA3 H21 H22 CONECT NA3 3 CA2 CA4 HN3 CONECT CA4 4 NA3 CA5 H41 H42 CONECT CA5 4 CA4 CA6 H51 H52 CONECT CA6 4 CA1 CA5 ND1 H6 CONECT CB1 3 CB2 CB6 HB1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 FB7 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 CD4 CONECT FB7 1 CB3 CONECT CC1 3 CC2 CC6 HC1 CONECT CC2 3 CC1 NC3 CD5 CONECT NC3 2 CC2 CC4 CONECT CC4 3 NC3 NC5 NC7 CONECT NC5 2 CC4 CC6 CONECT CC6 3 CC1 NC5 HC6 CONECT NC7 3 CC4 HN71 HN72 CONECT ND1 3 CA6 CD2 CD5 CONECT CD2 3 ND1 ND3 H2 CONECT ND3 2 CD2 CD4 CONECT CD4 3 CB6 ND3 CD5 CONECT CD5 3 CC2 ND1 CD4 CONECT H11 1 CA1 CONECT H12 1 CA1 CONECT H21 1 CA2 CONECT H22 1 CA2 CONECT HN3 1 NA3 CONECT H41 1 CA4 CONECT H42 1 CA4 CONECT H51 1 CA5 CONECT H52 1 CA5 CONECT H6 1 CA6 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HC1 1 CC1 CONECT HC6 1 CC6 CONECT HN71 1 NC7 CONECT HN72 1 NC7 CONECT H2 1 CD2 END HET SB4 44 HETSYN SB4 SB220025 HETNAM SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIM HETNAM 2 SB4 IDINYL)-IMIDAZOLE FORMUL SB4 C18 H19 F1 N6 RESIDUE SB5 39 CONECT FA1 1 CA2 CONECT CA1 3 CA2 CA6 HCA1 CONECT CA2 3 FA1 CA1 CA3 CONECT CA3 3 CA2 CA4 HCA3 CONECT CA4 3 CA3 CA5 HCA4 CONECT CA5 3 CA4 CA6 CC3 CONECT CA6 3 CA1 CA5 HCA6 CONECT CB1 3 NB2 CB6 HCB1 CONECT NB2 2 CB1 CB3 CONECT CB3 3 NB2 NB4 NB7 CONECT NB4 2 CB3 CB5 CONECT CB5 3 NB4 CB6 CC2 CONECT CB6 3 CB1 CB5 HCB6 CONECT NB7 3 CB3 HN71 HN72 CONECT NC1 3 CC2 CC5 CD1 CONECT CC2 3 CB5 NC1 CC3 CONECT CC3 3 CA5 CC2 NC4 CONECT NC4 2 CC3 CC5 CONECT CC5 3 NC1 NC4 HCC5 CONECT CD1 4 NC1 CE1 HCD1 HCD2 CONECT CE1 4 CD1 CE2 CE3 HCE1 CONECT CE2 4 CE1 CE3 HC21 HC22 CONECT CE3 4 CE1 CE2 HC31 HC32 CONECT HCA1 1 CA1 CONECT HCA3 1 CA3 CONECT HCA4 1 CA4 CONECT HCA6 1 CA6 CONECT HCB1 1 CB1 CONECT HCB6 1 CB6 CONECT HN71 1 NB7 CONECT HN72 1 NB7 CONECT HCC5 1 CC5 CONECT HCD1 1 CD1 CONECT HCD2 1 CD1 CONECT HCE1 1 CE1 CONECT HC21 1 CE2 CONECT HC22 1 CE2 CONECT HC31 1 CE3 CONECT HC32 1 CE3 END HET SB5 39 HETNAM SB5 4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-PYRIM HETNAM 2 SB5 IDINYL)IMIDAZOLE FORMUL SB5 C17 H16 F1 N5 RESIDUE SB6 38 CONECT FA1 1 CA2 CONECT CA1 3 CA2 CA6 HCA1 CONECT CA2 3 FA1 CA1 CA3 CONECT CA3 3 CA2 CA4 HCA3 CONECT CA4 3 CA3 CA5 HCA4 CONECT CA5 3 CA4 CA6 CC3 CONECT CA6 3 CA1 CA5 HCA6 CONECT CB1 3 NB2 CB6 HCB1 CONECT NB2 2 CB1 CB3 CONECT CB3 3 NB2 CB4 HCB3 CONECT CB4 3 CB3 CB5 HCB4 CONECT CB5 3 CB4 CB6 CC2 CONECT CB6 3 CB1 CB5 HCB6 CONECT NC1 3 CC2 CC5 CD1 CONECT CC2 3 CB5 NC1 CC3 CONECT CC3 3 CA5 CC2 NC4 CONECT NC4 2 CC3 CC5 CONECT CC5 3 NC1 NC4 HCC5 CONECT CD1 4 NC1 CE1 HCD1 HCD2 CONECT CE1 4 CD1 CE2 CE3 HCE1 CONECT CE2 4 CE1 CE3 HE21 HE22 CONECT CE3 4 CE1 CE2 HE31 HE32 CONECT HCA1 1 CA1 CONECT HCA3 1 CA3 CONECT HCA4 1 CA4 CONECT HCA6 1 CA6 CONECT HCB1 1 CB1 CONECT HCB3 1 CB3 CONECT HCB4 1 CB4 CONECT HCB6 1 CB6 CONECT HCC5 1 CC5 CONECT HCD1 1 CD1 CONECT HCD2 1 CD1 CONECT HCE1 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE31 1 CE3 CONECT HE32 1 CE3 END HET SB6 38 HETSYN SB6 SB216995; PYRIDINYLIMIDAZOLE HETNAM SB6 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)- HETNAM 2 SB6 IMIDAZOLE FORMUL SB6 C18 H16 F1 N3 RESIDUE SB7 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 C8 H71 H72 CONECT C8 4 C7 C11 H81 H82 CONECT C11 4 C8 N14 H111 H112 CONECT N14 3 C11 O22 C24 CONECT O22 2 N14 H22 CONECT C24 4 N14 O25 H241 H242 CONECT O25 2 C24 H25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H22 1 O22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 END HET SB7 28 HETSYN SB7 SB-485345 HETNAM SB7 [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL FORMUL SB7 C10 H15 N1 O2 RESIDUE SB8 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O24 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 O8 C9 CONECT O8 1 C7 CONECT C9 3 C7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O24 2 C4 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 N29 H261 H262 CONECT N29 3 C26 O32 C34 CONECT O32 2 N29 H32 CONECT C34 3 N29 O35 H34 CONECT O35 1 C34 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H32 1 O32 CONECT H34 1 C34 END HET SB8 36 HETSYN SB8 SB-543668 HETNAM SB8 2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE FORMUL SB8 C16 H15 N1 O4 RESIDUE SB9 28 CONECT C1 3 N2 C6 C7 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 H71 H72 H73 CONECT C11 4 C3 C12 H111 H112 CONECT C12 4 C11 C15 H121 H122 CONECT C15 4 C12 N18 H151 H152 CONECT N18 3 C15 O21 C23 CONECT O21 2 N18 H21 CONECT C23 3 N18 O24 H23 CONECT O24 1 C23 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H21 1 O21 CONECT H23 1 C23 END HET SB9 28 HETSYN SB9 SB-505684 HETNAM SB9 HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE FORMUL SB9 C10 H14 N2 O2 RESIDUE SBA 65 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C7 4 C1 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O27 N10 CONECT O27 1 C9 CONECT N10 3 C9 C11 HNA CONECT C11 4 N10 C12 C19 H11 CONECT C12 3 C11 N13 O28 CONECT N13 3 C12 C14 HND CONECT C14 4 N13 C15 C23 H14 CONECT C15 4 C14 O29 C16 H15 CONECT C23 4 C14 C24 H231 H232 CONECT C24 4 C23 C25 C26 H24 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 H261 H262 H263 CONECT C19 4 C11 C20 H191 H192 CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 H221 H222 H223 CONECT O28 1 C12 CONECT O29 2 C15 HOT CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HNA 1 N10 CONECT H11 1 C11 CONECT HND 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HOT 1 O29 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SBA 65 HETNAM SBA CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKE HETNAM 2 SBA TONE FORMUL SBA C22 H36 N2 O5 RESIDUE SBB 47 CONECT C01 3 C02 C06 HC1 CONECT C02 3 C01 C03 HC2 CONECT C03 3 C02 C04 S14 CONECT C04 3 C03 C05 HC4 CONECT C05 3 C04 C06 HC5 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 HN9 CONECT C10 4 N09 C11 H101 H102 CONECT C11 4 C10 C12 C25 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT S14 4 C03 N15 O16 O17 CONECT N15 3 S14 H151 H152 CONECT O16 1 S14 CONECT O17 1 S14 CONECT C18 3 C19 C20 H18 CONECT C19 3 C18 N21 H19 CONECT C20 3 C18 C22 C23 CONECT N21 3 C19 C22 H21 CONECT C22 3 C20 N21 C24 CONECT C23 3 C20 C25 H23 CONECT C24 3 C22 C26 H24 CONECT C25 3 C11 C23 C26 CONECT C26 3 C24 C25 H26 CONECT HC1 1 C01 CONECT HC2 1 C02 CONECT HC4 1 C04 CONECT HC5 1 C05 CONECT HN9 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 END HET SBB 47 HETNAM SBB N-[2-(1H-INDOL-5-YL)-BUTYL]-4-SULFAMOYL-BENZAMIDE FORMUL SBB C19 H21 N3 O3 S1 RESIDUE SBC 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S22 CONECT N7 3 C3 C8 N11 CONECT C8 3 N7 C9 C12 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 N11 C19 CONECT N11 2 N7 C10 CONECT C12 3 C8 C15 C16 CONECT C13 3 C9 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C12 C14 N17 CONECT C16 3 C12 N18 H16 CONECT N17 3 C15 N18 H17 CONECT N18 2 C16 N17 CONECT C19 3 C10 N20 O21 CONECT N20 3 C19 H201 H202 CONECT O21 1 C19 CONECT S22 4 C6 O23 O24 N25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT N25 3 S22 H251 H252 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 N17 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H251 1 N25 CONECT H252 1 N25 END HET SBC 37 HETSYN SBC 1-(4-SULFAMOYL-PHENYL)-1,4,5,6-TETRAHYDRO-BENZO-DIPYRAZ HETSYN 2 SBC OLE-3-CARBOXYLIC ACID AMIDE HETNAM SBC 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]I HETNAM 2 SBC NDAZOLE-3-CARBOXAMIDE FORMUL SBC C15 H12 N6 O3 S1 RESIDUE SBD 48 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA O3 HB2 HB3 CONECT O3 2 CB B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N13 3 C12 C14 HN3 CONECT C12 4 N13 C11 B H12 CONECT C11 4 C12 C1 H111 H112 CONECT C1 3 C11 C10 C2 CONECT C10 3 C1 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT B 4 O3 C12 O1 O2 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 H161 H162 H163 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HN3 1 N13 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET SBD 48 HETNAM SBD D-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE FORMUL SBD C17 H22 B1 N2 O6 1- RESIDUE SBE 11 CONECT BD 3 OE1 OE2 OE3 CONECT OE1 2 BD CZ1 CONECT OE2 2 BD CZ2 CONECT OE3 2 BD HE3 CONECT CZ1 4 OE1 CZ2 HZ12 HZ13 CONECT CZ2 4 OE2 CZ1 HZ22 HZ23 CONECT HE3 1 OE3 CONECT HZ12 1 CZ1 CONECT HZ13 1 CZ1 CONECT HZ22 1 CZ2 CONECT HZ23 1 CZ2 END HET SBE 11 HETNAM SBE 1,3,2-DIOXABOROLAN-2-OL FORMUL SBE C2 H5 B1 O3 RESIDUE SBF 86 CONECT C1 4 C2 C5 H1 H1A CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 C8 H3 H3A CONECT C4 4 C2 C9 H4 H4A CONECT C5 4 C1 C6 C7 H5 CONECT C6 4 C5 C8 H6 H6A CONECT C7 4 C5 C9 H7 H7A CONECT C8 4 C3 C6 C10 H8 CONECT C9 4 C4 C7 C10 C39 CONECT C10 4 C8 C9 H10 H10A CONECT C11 3 C12 C14 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 N21 CONECT C15 3 C14 C16 C20 CONECT C16 3 C13 C15 C17 CONECT C17 3 C16 C18 S36 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C14 C22 C23 CONECT C22 4 N21 H22 H22A H22B CONECT C23 4 N21 H23 H23A H23B CONECT C24 3 N25 O38 C39 CONECT N25 3 C24 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 N34 H33 H33A CONECT N34 3 C33 S36 HN34 CONECT O35 1 S36 CONECT S36 4 C17 N34 O35 O37 CONECT O37 1 S36 CONECT O38 1 C24 CONECT C39 4 C9 C24 H39 H39A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN34 1 N34 CONECT H39 1 C39 CONECT H39A 1 C39 END HET SBF 86 HETNAM SBF N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino HETNAM 2 SBF )octyl]-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ac HETNAM 3 SBF etamide FORMUL SBF C32 H47 N3 O3 S1 RESIDUE SBG 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT C 3 CA O OXT CONECT O 1 C CONECT O2 1 P1 CONECT P1 4 OG O2 O1 C1 CONECT O1 2 P1 H1 CONECT C1 4 P1 H1C1 H1C2 H1C3 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H1 1 O1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET SBG 21 HETNAM SBG O-[(S)-HYDROXY(METHYL)PHOSPHORYL]-L-SERINE FORMUL SBG C4 H10 N1 O5 P1 RESIDUE SBH 29 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT P1 4 O1 O2 O3 O4 CONECT O4 2 P1 P2 CONECT O5 1 P2 CONECT O6 2 P2 HO6 CONECT P2 4 O4 O5 O6 O7 CONECT O7 2 P2 C1 CONECT C1 4 O7 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 O8 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C3 BR1 H51 H52 CONECT O8 2 C3 HO8 CONECT BR1 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO8 1 O8 END HET SBH 29 HETNAM SBH (S)-4-BROMO-3-HYDROXY-3-METHYLBUTYL DIPHOSPHATE FORMUL SBH C5 H13 Br1 O8 P2 RESIDUE SBI 26 CONECT C1 3 F1 C2 C11 CONECT F1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O1 C10 CONECT O1 2 C4 C5 CONECT C5 4 O1 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C9 N1 C10 CONECT C9 3 C7 O3 N2 CONECT O3 1 C9 CONECT N2 3 C9 C8 HN2 CONECT C8 3 N2 O2 N1 CONECT O2 1 C8 CONECT N1 3 C7 C8 HN1 CONECT C10 3 C4 C7 C11 CONECT C11 3 C1 C10 H11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H11 1 C11 END HET SBI 26 HETNAM SBI SORBINIL FORMUL SBI C11 H9 F1 N2 O3 RESIDUE SBL 48 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA O3 HB2 HB3 CONECT O3 2 CB B CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N13 3 C12 C14 HN3 CONECT C12 4 N13 C11 B H12 CONECT C11 4 C12 C1 H111 H112 CONECT C1 3 C11 C10 C2 CONECT C10 3 C1 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT O1 2 B HO1 CONECT O2 2 B HO2 CONECT B 4 O3 C12 O1 O2 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 H161 H162 H163 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HN3 1 N13 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET SBL 48 HETNAM SBL L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE FORMUL SBL C17 H22 B1 N2 O6 1- RESIDUE SBN 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C4 O1 O2 C7 CONECT O1 1 S CONECT O2 1 S CONECT C7 3 S C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C7 C11 H12 CONECT N2 1 C13 CONECT C13 2 C3 N2 CONECT N1 3 C2 HN11 HN12 CONECT C14 4 C9 H141 H142 H143 CONECT C15 4 C11 H151 H152 H153 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET SBN 34 HETNAM SBN 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE FORMUL SBN C15 H14 N2 O2 S1 RESIDUE SBO 7 CONECT SB 3 O1 O2 O3 CONECT O1 2 SB H11 CONECT O2 2 SB H21 CONECT O3 2 SB H31 CONECT H11 1 O1 CONECT H21 1 O2 CONECT H31 1 O3 END HET SBO 7 HETNAM SBO TRIHYDROXYANTIMONITE(III) FORMUL SBO H3 O3 Sb1 RESIDUE SBP 28 CONECT BD 3 OE1 OE2 OE3 CONECT OE1 2 BD CZ1 CONECT OE2 2 BD CZ2 CONECT OE3 2 BD CZ3 CONECT CZ2 4 OE2 CZ3 HZ22 HZ23 CONECT CZ3 4 OE3 CZ2 HZ32 HZ33 CONECT CZ1 4 OE1 CH HZ12 HZ13 CONECT CH 4 CZ1 CQ HH2 HH3 CONECT CQ 4 CH NI HQ2 HQ3 CONECT NI 3 CQ CK HI CONECT CK 3 NI NL1 NL2 CONECT NL1 3 CK HL11 HL12 CONECT NL2 3 CK HL21 HL22 CONECT HZ22 1 CZ2 CONECT HZ23 1 CZ2 CONECT HZ32 1 CZ3 CONECT HZ33 1 CZ3 CONECT HZ12 1 CZ1 CONECT HZ13 1 CZ1 CONECT HH2 1 CH CONECT HH3 1 CH CONECT HQ2 1 CQ CONECT HQ3 1 CQ CONECT HI 1 NI CONECT HL11 1 NL1 CONECT HL12 1 NL1 CONECT HL21 1 NL2 CONECT HL22 1 NL2 END HET SBP 28 HETNAM SBP [3-(1,3,2-DIOXABOROLAN-2-YLOXY)PROPYL]GUANIDINE FORMUL SBP C6 H15 B1 N3 O3 1+ RESIDUE SBR 47 CONECT C01 4 C02 N17 HC11 HC12 CONECT C02 4 C01 C03 C26 HC2 CONECT C03 4 C02 N04 HC31 HC32 CONECT N04 3 C03 C05 HN4 CONECT C05 3 N04 O06 C07 CONECT O06 1 C05 CONECT C07 3 C05 C08 C12 CONECT C08 3 C07 C09 HC8 CONECT C09 3 C08 C10 HC9 CONECT C10 3 C09 C11 S13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT S13 4 C10 O14 O15 NP6 CONECT O14 1 S13 CONECT O15 1 S13 CONECT NP6 3 S13 HN61 HN62 CONECT N17 3 C01 C18 C20 CONECT C18 3 N17 C19 H18 CONECT C19 3 C18 C25 H19 CONECT C20 3 N17 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C19 C20 C24 CONECT C26 4 C02 H261 H262 H263 CONECT HC11 1 C01 CONECT HC12 1 C01 CONECT HC2 1 C02 CONECT HC31 1 C03 CONECT HC32 1 C03 CONECT HN4 1 N04 CONECT HC8 1 C08 CONECT HC9 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN61 1 NP6 CONECT HN62 1 NP6 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SBR 47 HETNAM SBR (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAM HETNAM 2 SBR IDE FORMUL SBR C19 H21 N3 O3 S1 RESIDUE SBS 47 CONECT C01 4 C02 NP7 HC11 HC12 CONECT C02 4 C01 C03 C26 HC2 CONECT C03 4 C02 N04 HC31 HC32 CONECT N04 3 C03 C05 HN4 CONECT C05 3 N04 O06 C07 CONECT O06 1 C05 CONECT C07 3 C05 C08 C12 CONECT C08 3 C07 C09 HC8 CONECT C09 3 C08 C10 HC9 CONECT C10 3 C09 C11 S13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT S13 4 C10 O14 O15 NP6 CONECT O14 1 S13 CONECT O15 1 S13 CONECT NP6 3 S13 HN61 HN62 CONECT NP7 3 C01 C18 C20 CONECT C18 3 NP7 C19 H18 CONECT C19 3 C18 C25 H19 CONECT C20 3 NP7 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C19 C20 C24 CONECT C26 4 C02 H261 H262 H263 CONECT HC11 1 C01 CONECT HC12 1 C01 CONECT HC2 1 C02 CONECT HC31 1 C03 CONECT HC32 1 C03 CONECT HN4 1 N04 CONECT HC8 1 C08 CONECT HC9 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN61 1 NP6 CONECT HN62 1 NP6 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SBS 47 HETNAM SBS (S)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAM HETNAM 2 SBS IDE FORMUL SBS C19 H21 N3 O3 S1 RESIDUE SBT 15 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 OH H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT OH 2 C2 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HO 1 OH END HET SBT 15 HETNAM SBT 2-BUTANOL FORMUL SBT C4 H10 O1 RESIDUE SBU 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H2 H21 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET SBU 14 HETNAM SBU SEC-BUTYL GROUP FORMUL SBU C4 H10 RESIDUE SBW 35 CONECT O04 1 S01 CONECT S01 4 O04 O03 N02 C16 CONECT O03 1 S01 CONECT N02 3 S01 H1 H2 CONECT C16 3 S01 C15 C17 CONECT C15 3 C16 C14 H3 CONECT C14 3 C15 C13 H4 CONECT C17 3 C16 C18 H5 CONECT C18 3 C17 C13 H6 CONECT C13 3 C14 C18 C12 CONECT C12 3 C13 O02 N01 CONECT O02 1 C12 CONECT N01 3 C12 C11 H7 CONECT C11 4 N01 C09 H8 H9 CONECT C09 3 C11 C08 C10 CONECT C08 3 C09 C07 H10 CONECT C07 3 C08 C06 H11 CONECT C06 3 C07 C05 H12 CONECT C05 3 C06 O01 C10 CONECT O01 2 C05 H13 CONECT C10 3 C09 C05 H14 CONECT H1 1 N02 CONECT H2 1 N02 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 C17 CONECT H6 1 C18 CONECT H7 1 N01 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C08 CONECT H11 1 C07 CONECT H12 1 C06 CONECT H13 1 O01 CONECT H14 1 C10 END HET SBW 35 HETNAM SBW N-(3-hydroxybenzyl)-4-sulfamoylbenzamide FORMUL SBW C14 H14 N2 O4 S1 RESIDUE SBX 74 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N7 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C2 C6 C8 CONECT O1 1 C1 CONECT O2 2 C1 C15 CONECT C8 3 N7 O3 C9 CONECT O3 1 C8 CONECT C9 3 C8 O4 C10 CONECT O4 1 C9 CONECT C10 4 C9 C11 C13 C14 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C10 H131 H132 H133 CONECT C14 4 C10 H141 H142 H143 CONECT C15 4 O2 C16 C24 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 C15 C25 C29 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C24 C28 H291 H292 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 END HET SBX 74 HETNAM SBX 1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOX HETNAM 2 SBX YPENTYL)-2-PIPERIDINE CARBOXYLATE FORMUL SBX C28 H41 N1 O4 RESIDUE SBY 59 CONECT O22 1 S19 CONECT S19 4 O22 O20 O21 C18 CONECT O20 1 S19 CONECT O21 1 S19 CONECT C18 4 S19 H181 H182 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT C17 4 C18 H171 H172 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT C16 4 C17 H161 H162 N13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT N13 4 C16 C15 C14 C12 CONECT C15 4 N13 H153 H152 H151 CONECT H153 1 C15 CONECT H152 1 C15 CONECT H151 1 C15 CONECT C14 4 N13 H143 H142 H141 CONECT H143 1 C14 CONECT H142 1 C14 CONECT H141 1 C14 CONECT C12 4 N13 H121 H122 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT C11 4 C12 H111 H112 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT C10 4 C11 H101 H102 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT C9 4 C10 H91 H92 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT C8 4 C9 H81 H82 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT C7 4 C8 H71 H72 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT C6 4 C7 H61 H62 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT C5 4 C6 H51 H52 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT C4 4 C5 H41 H42 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT C3 4 C4 H31 H32 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT C2 4 C3 H21 H22 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT C1 4 C2 H13 H12 H11 CONECT H13 1 C1 CONECT H12 1 C1 CONECT H11 1 C1 END HET SBY 59 HETNAM SBY 3-[DODECYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE FORMUL SBY C17 H37 N1 O3 S1 RESIDUE SBZ 30 CONECT BD 3 OE1 OE2 OE3 CONECT OE1 2 BD CZ1 CONECT OE2 2 BD CZ2 CONECT OE3 2 BD CZ3 CONECT CZ2 4 OE2 CZ3 HZ22 HZ23 CONECT CZ3 4 OE3 CZ2 HZ32 HZ33 CONECT CZ1 4 OE1 CH HZ12 HZ13 CONECT CH 3 CZ1 CQ1 CQ2 CONECT CQ1 3 CH CI1 HQ1 CONECT CQ2 3 CH CI2 HQ2 CONECT CI1 3 CQ1 CK HI1 CONECT CI2 3 CQ2 CK HI2 CONECT CK 3 CI1 CI2 CL CONECT CL 3 CK NM1 NM2 CONECT NM1 3 CL HM12 HM13 CONECT NM2 3 CL HM22 HM23 CONECT HZ22 1 CZ2 CONECT HZ23 1 CZ2 CONECT HZ32 1 CZ3 CONECT HZ33 1 CZ3 CONECT HZ12 1 CZ1 CONECT HZ13 1 CZ1 CONECT HQ1 1 CQ1 CONECT HQ2 1 CQ2 CONECT HI1 1 CI1 CONECT HI2 1 CI2 CONECT HM12 1 NM1 CONECT HM13 1 NM1 CONECT HM22 1 NM2 CONECT HM23 1 NM2 END HET SBZ 30 HETNAM SBZ [4-(1,3,2-DIOXABOROLAN-2-YLOXY)METHYL]BENZAMIDINE FORMUL SBZ C10 H14 B1 N2 O3 1+ RESIDUE SC 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 S2P OP3 CONECT OP1 2 P HOP1 CONECT S2P 1 P CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 END HET SC 34 HETNAM SC 2-DEOXY-CYTIDINE-5'-THIOPHOSPHORATE FORMUL SC C9 H14 N3 O6 P1 S1 RESIDUE SC0 59 CONECT CAA 4 CAM HAA1 HAA2 HAA3 CONECT CAM 4 CAA CAS HAM1 HAM2 CONECT CAS 4 CAM CAU HAS1 HAS2 CONECT CAU 4 CAS CAO HAU1 HAU2 CONECT CAO 4 CAU CAI HAO1 HAO2 CONECT CAI 3 CAO CAK HAI CONECT CAK 3 CAI CAQ HAK CONECT CAQ 4 CAK CAW HAQ1 HAQ2 CONECT CAW 4 CAQ PAX PAY CAR CONECT PAX 4 CAW OAE OAF OAC CONECT OAE 2 PAX HAE CONECT OAF 2 PAX HAF CONECT OAC 1 PAX CONECT PAY 4 CAW OAG OAH OAD CONECT OAG 2 PAY HAG CONECT OAH 2 PAY HAH CONECT OAD 1 PAY CONECT CAR 4 CAW CAL HAR1 HAR2 CONECT CAL 3 CAR CAJ HAL CONECT CAJ 3 CAL CAP HAJ CONECT CAP 4 CAJ CAV HAP1 HAP2 CONECT CAV 4 CAP CAT HAV1 HAV2 CONECT CAT 4 CAV CAN HAT1 HAT2 CONECT CAN 4 CAT CAB HAN1 HAN2 CONECT CAB 4 CAN HAB1 HAB2 HAB3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAE 1 OAE CONECT HAF 1 OAF CONECT HAG 1 OAG CONECT HAH 1 OAH END HET SC0 59 HETNAM SC0 (6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC AC HETNAM 2 SC0 ID) FORMUL SC0 C17 H34 O6 P2 RESIDUE SC1 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT O1 2 C3 P1 CONECT O2 2 C4 HO2 CONECT O3 2 C5 C8 CONECT O4 1 C7 CONECT O5 2 C7 HO5 CONECT P1 4 O1 O6 O7 O8 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT O8 2 P1 HO8 CONECT C8 4 O3 C9 C10 P2 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 O9 O10 CONECT O9 1 C10 CONECT O10 2 C10 H10 CONECT P2 4 C8 O11 O12 O13 CONECT O11 2 P2 H11 CONECT O12 1 P2 CONECT O13 2 P2 H13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 O10 CONECT H11 1 O11 CONECT H13 1 O13 END HET SC1 41 HETNAM SC1 [3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-H HETNAM 2 SC1 YDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID FORMUL SC1 C10 H16 O13 P2 RESIDUE SC2 19 CONECT C 3 CA OXT O CONECT CB 4 CA SG HBC1 HBC2 CONECT CT 3 N OT CM CONECT CA 4 C CB N HA CONECT N 3 CT CA H2 CONECT OXT 2 C HXT CONECT O 1 C CONECT OT 1 CT CONECT CM 4 CT HMC1 HMC2 HMC3 CONECT SG 2 CB HSG CONECT H2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT HSG 1 SG END HET SC2 19 HETSYN SC2 (2R)-2-acetamido-3-sulfanyl-propanoic acid HETNAM SC2 N-ACETYL-L-CYSTEINE FORMUL SC2 C5 H9 N1 O3 S1 RESIDUE SC3 49 CONECT N1 3 C2 C6 C24 CONECT C2 3 N1 N3 O25 CONECT N3 3 C2 C4 C26 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O23 CONECT N7 3 C5 C8 C16 CONECT C8 3 N7 N9 N10 CONECT N9 2 C4 C8 CONECT N10 3 C8 C11 C15 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 4 C12 C14 H131 H132 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 N10 C14 H151 H152 CONECT C16 4 N7 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT O23 1 C6 CONECT C24 4 N1 H241 H242 H243 CONECT O25 1 C2 CONECT C26 4 N3 H261 H262 H263 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SC3 49 HETNAM SC3 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURI HETNAM 2 SC3 NE-2,6-DIONE FORMUL SC3 C18 H23 N6 O2 1+ RESIDUE SC4 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT CL2 1 C16 CONECT CL3 1 C20 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O3 CONECT O1 2 C3 C7 CONECT C7 4 O1 C8 H71 H72 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C8 3 C7 C13 C9 CONECT C9 3 C10 C8 H9 CONECT O3 2 C6 C21 CONECT C21 4 O3 H211 H212 H213 CONECT C14 4 C11 O2 H141 H142 CONECT O2 2 C14 C15 CONECT C16 3 CL2 C17 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 CL3 C19 C15 CONECT C15 3 O2 C16 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET SC4 44 HETNAM SC4 1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO- HETNAM 2 SC4 PHENYL-OXYMETHYL]-BENZENE FORMUL SC4 C21 H17 Cl3 O3 RESIDUE SC5 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 H71 H72 H73 CONECT C8 4 C4 C7 N3 H8 CONECT C9 4 C10 N2 H91 H92 CONECT C10 4 C9 O1 O2 H10 CONECT O1 2 C10 HO1 CONECT O2 2 C10 HO2 CONECT N1 3 C11 C15 HN1 CONECT C11 4 N1 N2 N3 H11 CONECT N2 3 C9 C11 HN2 CONECT N3 3 C8 C11 HN3 CONECT C12 4 N4 C18 H121 H122 CONECT N4 3 C12 HN41 HN42 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N1 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C13 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 END HET SC5 50 HETSYN SC5 SC45647 HETNAM SC5 2-[((R)-{[4-(AMINOMETHYL)PHENYL]AMINO}{[(1R)-1-PHENYLET HETNAM 2 SC5 HYL]AMINO}METHYL)AMINO]ETHANE-1,1-DIOL FORMUL SC5 C18 H26 N4 O2 RESIDUE SC6 83 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C30 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N1 O1 CONECT N1 3 C7 C8 C11 CONECT O1 1 C7 CONECT C8 4 N1 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N1 C10 C12 H11 CONECT C12 4 C11 O5 H121 H122 CONECT C30 4 C2 H301 H302 H303 CONECT C14 3 C4 N2 O2 CONECT N2 3 C14 C15 HN2 CONECT O2 1 C14 CONECT C15 4 N2 C16 C17 H15 CONECT C16 4 C15 O3 C27 H16 CONECT C17 4 C15 C19 H171 H172 CONECT O3 2 C16 HO3 CONECT C19 3 C17 C21 C25 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C23 F2 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 F1 CONECT C25 3 C19 C24 H25 CONECT F2 1 C22 CONECT F1 1 C24 CONECT C26 4 C18 C20 O4 H26 CONECT C18 4 C26 N3 H181 H182 CONECT N3 3 C18 C27 HN3 CONECT C20 4 C26 C27 H201 H202 CONECT C27 4 C16 N3 C20 H27 CONECT O4 2 C26 C31 CONECT C31 3 O4 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT C37 4 O5 H371 H372 H373 CONECT O5 2 C12 C37 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HN3 1 N3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H27 1 C27 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET SC6 83 HETNAM SC6 N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)- HETNAM 2 SC6 4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETH HETNAM 3 SC6 YL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE FORMUL SC6 C34 H39 F2 N3 O5 RESIDUE SC7 83 CONECT F1 1 C21 CONECT F2 1 C23 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C14 CONECT C7 3 C2 N1 O1 CONECT N1 3 C7 C8 C9 CONECT O1 1 C7 CONECT C8 4 N1 C12 H81 H82 CONECT C9 4 N1 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C8 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C6 H141 H142 H143 CONECT C15 3 C4 O2 N2 CONECT O2 1 C15 CONECT N2 3 C15 C16 HN2 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 C16 O3 C25 H17 CONECT O3 2 C17 HO3 CONECT C18 4 C16 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 F1 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 F2 C22 C24 CONECT C24 3 C19 C23 H24 CONECT C25 4 C17 C26 N3 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 O4 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 N3 H291 H292 CONECT N3 3 C25 C29 HN3 CONECT O4 2 C27 C30 CONECT C30 4 O4 C31 H301 H302 CONECT C31 4 C30 H311 H312 H313 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HN2 1 N2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO3 1 O3 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN3 1 N3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET SC7 83 HETNAM SC7 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYP HETNAM 2 SC7 IPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISO HETNAM 3 SC7 PHTHALAMIDE FORMUL SC7 C31 H43 F2 N3 O4 RESIDUE SC8 38 CONECT C01 3 C02 C05 H01 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 CL25 CONECT C23 3 C11 C22 CL24 CONECT CL24 1 C23 CONECT CL25 1 C22 CONECT H01 1 C01 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET SC8 38 HETNAM SC8 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1 HETNAM 2 SC8 ,5-a]pyrimidin-7-amine FORMUL SC8 C18 H13 Cl2 N5 RESIDUE SC9 38 CONECT C01 3 N02 C05 H01 CONECT N02 3 C01 C03 C06 CONECT C03 3 N02 N04 C09 CONECT N04 2 C03 C05 CONECT C05 3 C01 N04 H05 CONECT C06 3 N02 C07 H06 CONECT C07 3 C06 N08 C18 CONECT N08 2 C07 C09 CONECT C09 3 C03 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 C12 N16 H17 CONECT C18 3 C07 C19 C23 CONECT C19 3 C18 C20 F24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT F24 1 C19 CONECT H01 1 C01 CONECT H05 1 C05 CONECT H06 1 C06 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET SC9 38 HETNAM SC9 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a] HETNAM 2 SC9 pyrazin-8-amine FORMUL SC9 C18 H14 F1 N5 RESIDUE SCA 95 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 2 P1 HOB CONECT O12 1 P1 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 HOM CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 H7 CONECT CP9 4 CPA H91 H92 H93 CONECT CP8 4 CPA H81 H82 H83 CONECT OP3 2 CP7 HO3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 H51 H52 CONECT CP4 4 CP5 CP3 H41 H42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 H21 H22 CONECT CP1 4 CP2 S H11 H12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 HOW CONECT O33 2 P3 HOX CONECT S 2 CP1 CS1 CONECT CS1 3 S OS1 CS2 CONECT OS1 1 CS1 CONECT CS2 4 CS1 CS3 HS21 HS22 CONECT CS3 4 CS2 CS4 HS31 HS32 CONECT CS4 3 CS3 OS4 OS5 CONECT OS4 2 CS4 HO4 CONECT OS5 1 CS4 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOB 1 O11 CONECT HOM 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT H7 1 CP7 CONECT H91 1 CP9 CONECT H92 1 CP9 CONECT H93 1 CP9 CONECT H81 1 CP8 CONECT H82 1 CP8 CONECT H83 1 CP8 CONECT HO3 1 OP3 CONECT HN2 1 NP2 CONECT H51 1 CP5 CONECT H52 1 CP5 CONECT H41 1 CP4 CONECT H42 1 CP4 CONECT HN1 1 NP1 CONECT H21 1 CP2 CONECT H22 1 CP2 CONECT H11 1 CP1 CONECT H12 1 CP1 CONECT HOW 1 O32 CONECT HOX 1 O33 CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HO4 1 OS4 END HET SCA 95 HETNAM SCA SUCCINYL-COENZYME A FORMUL SCA C25 H40 N7 O19 P3 S1 RESIDUE SCB 52 CONECT C1 4 O1 H11 H12A H13A CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 H21A H22A CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C4 C18 CONECT C4 3 N1 O2 C5 CONECT O2 1 C4 CONECT C5 3 C4 C6 S1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 O3 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O3 C11 CONECT O3 2 C7 C10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 CL1 C15 CONECT CL1 1 C14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 3 C15 O4 O5 CONECT O4 1 C17 CONECT O5 2 C17 HO5 CONECT S1 2 C5 C18 CONECT C18 3 N1 S1 N2 CONECT N2 2 C18 C19 CONECT C19 3 N2 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT HO5 1 O5 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET SCB 52 HETNAM SCB 2-CHLORO-5-(5-{(E)-[(2Z)-3-(2-METHOXYETHYL)-4-OXO-2-(PH HETNAM 2 SCB ENYLIMINO)-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}-2-FURYL)BE HETNAM 3 SCB NZOIC ACID FORMUL SCB C24 H19 Cl1 N2 O5 S1 RESIDUE SCC 9 CONECT S 2 C1 HS1 CONECT C1 4 S C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HS1 1 S END HET SCC 9 HETNAM SCC THIOETHYL GROUP FORMUL SCC C2 H6 S1 RESIDUE SCD 97 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HPB1 HPB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HNP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HNP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 CPS HP11 HP12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT CPS 4 CP1 CS1 HPS1 HPS2 CONECT CS1 3 CPS OS1 CS2 CONECT OS1 1 CS1 CONECT CS2 4 CS1 CS3 HS21 HS22 CONECT CS3 4 CS2 CS4 HS31 HS32 CONECT CS4 3 CS3 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 HOS5 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HOP3 1 OP3 CONECT HNP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HNP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT HPS1 1 CPS CONECT HPS2 1 CPS CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HOS5 1 OS5 END HET SCD 97 HETNAM SCD SUCCINYL(CARBADETHIA)-COENZYME A FORMUL SCD C26 H42 N7 O19 P3 RESIDUE SCE 31 CONECT C01 3 N02 C05 C18 CONECT N02 3 C01 C03 C06 CONECT C03 3 N02 N04 C09 CONECT N04 2 C03 C05 CONECT C05 3 C01 N04 H05 CONECT C06 3 N02 C07 H06 CONECT C07 3 C06 N08 H07 CONECT N08 2 C07 C09 CONECT C09 3 C03 N08 N10 CONECT N10 3 C09 C11 HN10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 C01 H181 H182 H183 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SCE 31 HETNAM SCE 3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8- HETNAM 2 SCE amine FORMUL SCE C13 H13 N5 RESIDUE SCF 38 CONECT C01 3 C02 C05 H01 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 F24 CONECT F24 1 C23 CONECT H01 1 C01 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET SCF 38 HETNAM SCF 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a HETNAM 2 SCF ]pyrimidin-7-amine FORMUL SCF C18 H14 F1 N5 RESIDUE SCG 51 CONECT O16 1 C10 CONECT C10 3 O16 C9 H10 CONECT C9 4 C10 C1 H91 H92 CONECT C1 4 C9 C6 C2 H1 CONECT C6 4 C1 C7 C5 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 H81 H82 CONECT C5 4 C6 O4 O11 H5 CONECT O4 2 C5 C3 CONECT C3 3 O4 C2 H3 CONECT C2 3 C1 C3 C12 CONECT C12 3 C2 O14 O13 CONECT O14 2 C12 C15 CONECT C15 4 O14 H151 H152 H153 CONECT O13 1 C12 CONECT O11 2 C5 C17 CONECT C17 4 O11 O22 C18 H17 CONECT O22 2 C17 C21 CONECT C21 4 O22 C23 C20 H21 CONECT C23 4 C21 O24 H231 H232 CONECT O24 2 C23 H24 CONECT C20 4 C21 O25 C19 H20 CONECT O25 2 C20 H25 CONECT C19 4 C20 O26 C18 H19 CONECT O26 2 C19 H26 CONECT C18 4 C17 C19 O27 H18 CONECT O27 2 C18 H27 CONECT H10 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 O24 CONECT H20 1 C20 CONECT H25 1 O25 CONECT H19 1 C19 CONECT H26 1 O26 CONECT H18 1 C18 CONECT H27 1 O27 END HET SCG 51 HETSYN SCG SECOLOGANIN HETNAM SCG METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXO HETNAM 2 SCG ETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE FORMUL SCG C17 H24 O10 RESIDUE SCH 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB SD CONECT SD 2 SG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET SCH 18 HETNAM SCH S-METHYL-THIO-CYSTEINE FORMUL SCH C4 H9 N1 O2 S2 RESIDUE SCI 25 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 2 CD CZ CONECT CZ 3 NE NH1 S CONECT NH1 3 CZ HN11 HN12 CONECT S 2 CZ HS CONECT C 3 CA OT1 OT2 CONECT OT1 1 C CONECT OT2 2 C HO2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HN11 1 NH1 CONECT HN12 1 NH1 CONECT HS 1 S CONECT HO2 1 OT2 END HET SCI 25 HETNAM SCI L-THIOCITRULLINE FORMUL SCI C6 H13 N3 O2 S1 RESIDUE SCJ 38 CONECT C01 3 C02 C05 BR24 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT BR24 1 C01 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET SCJ 38 HETNAM SCJ 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]p HETNAM 2 SCJ yrimidin-7-amine FORMUL SCJ C18 H14 Br1 N5 RESIDUE SCK 50 CONECT O13 1 C12 CONECT C12 3 O13 O14 C11 CONECT O14 2 C12 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 4 C16 C20 C19 C18 CONECT C20 4 N17 H201 H202 H203 CONECT C19 4 N17 H191 H192 H193 CONECT C18 4 N17 H181 H182 H183 CONECT C11 4 C12 C6 H111 H112 CONECT C6 4 C11 C5 H61 H62 CONECT C5 3 C6 O7 O4 CONECT O7 1 C5 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 N1 H21 H22 CONECT N1 4 C2 C8 C9 C10 CONECT C8 4 N1 H81 H82 H83 CONECT C9 4 N1 H91 H92 H93 CONECT C10 4 N1 H101 H102 H103 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET SCK 50 HETSYN SCK SUCCINYLDICHOLINE HETNAM SCK 2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIM HETNAM 2 SCK ETHYLETHANAMINIUM) FORMUL SCK C14 H30 N2 O4 2+ RESIDUE SCL 23 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 O2 CONECT C8 3 C9 O3 O4 CONECT C9 4 C8 H91 H92 H93 CONECT N1 3 C7 O3 HN1 CONECT O1 2 C2 HO1 CONECT O2 1 C7 CONECT O3 2 C8 N1 CONECT O4 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN1 1 N1 CONECT HO1 1 O1 END HET SCL 23 HETNAM SCL ACETIC ACID SALICYLOYL-AMINO-ESTER FORMUL SCL C9 H9 N1 O4 RESIDUE SCM 47 CONECT O1 2 C2 C6 CONECT C2 4 O1 C2M C3 H2 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 O5 C6 O1B CONECT O5 2 C5 HO5 CONECT C6 4 O1 C5 O2B H6 CONECT O1B 2 C5 C7 CONECT O2B 2 C6 C12 CONECT C7 4 O1B C8 C12 H7 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 C8M HN8 CONECT C8M 4 N8 H8M1 H8M2 H8M3 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 N10 C11 H10 CONECT N10 3 C10 C1M HN1 CONECT C1M 4 N10 H1M1 H1M2 H1M3 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO1 CONECT C12 4 O2B C7 C11 H12 CONECT H2 1 C2 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT H8M1 1 C8M CONECT H8M2 1 C8M CONECT H8M3 1 C8M CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HN1 1 N10 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT H11 1 C11 CONECT HO1 1 O11 CONECT H12 1 C12 END HET SCM 47 HETSYN SCM ACTINOSPECTACIN, ESPECTINOMICINA, CHX-3101 HETNAM SCM SPECTINOMYCIN FORMUL SCM C14 H24 N2 O7 RESIDUE SCN 3 CONECT S 1 C CONECT C 2 S N CONECT N 1 C END HET SCN 3 HETNAM SCN THIOCYANATE ION FORMUL SCN C1 N1 S1 1- RESIDUE SCO 96 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN61 HN62 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 HC8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4 HC1 CONECT C2' 4 C1' O2 C3' HC2' CONECT O2 2 C2' H02 CONECT C3' 4 C2' O3 C4' HC3 CONECT O3 2 C3' P3 CONECT P3 4 O3 O7 O8 O9 CONECT O7 2 P3 H07 CONECT O8 2 P3 HO8 CONECT O9 1 P3 CONECT C4' 4 C3' O4 C5' HC4 CONECT O4 2 C1' C4' CONECT C5' 4 C4' O5 HC51 HC52 CONECT O5 2 C5' P1 CONECT P1 4 O5 O1' O2' O3' CONECT O1' 2 P1 H01 CONECT O2' 1 P1 CONECT O3' 2 P1 P2 CONECT P2 4 O3' O4' O5' O6' CONECT O4' 1 P2 CONECT O5' 2 P2 HO5 CONECT O6' 2 P2 C11 CONECT C11 4 O6' C12 H111 H112 CONECT C12 4 C11 C13 C14 C15 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 C12 O10 C9 H15 CONECT O10 2 C15 H10 CONECT C9 3 C15 O11 N8 CONECT O11 1 C9 CONECT N8 3 C9 C27 HN8 CONECT C27 4 N8 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 3 C26 O12 N34 CONECT O12 1 C25 CONECT N34 3 C25 C33 H34 CONECT C33 4 N34 C32 H331 H332 CONECT C32 4 C33 N31 H321 H322 CONECT N31 3 C32 C41 H31 CONECT C42 4 C41 C43 H421 H422 CONECT C41 3 N31 C42 O41 CONECT O41 1 C41 CONECT C43 4 C42 C44 H431 H432 CONECT C44 3 C43 O44 O45 CONECT O44 2 C44 H44 CONECT O45 1 C44 CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC8 1 C8 CONECT HC1 1 C1' CONECT HC2' 1 C2' CONECT H02 1 O2 CONECT HC3 1 C3' CONECT H07 1 O7 CONECT HO8 1 O8 CONECT HC4 1 C4' CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT H01 1 O1' CONECT HO5 1 O5' CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H15 1 C15 CONECT H10 1 O10 CONECT HN8 1 N8 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H34 1 N34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 N31 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H44 1 O44 END HET SCO 96 HETNAM SCO SUCCINAMIDE-COA FORMUL SCO C25 H41 N8 O19 P3 RESIDUE SCP 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A1 H4A2 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O ND CONECT O 1 C CONECT ND 3 C OG HND CONECT OG 2 ND CB CONECT CB 4 CA OG HB1 HB2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN 1 N CONECT HA 1 CA CONECT HND 1 ND CONECT HB1 1 CB CONECT HB2 1 CB END HET SCP 38 HETSYN SCP PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE HETNAM SCP [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLME HETNAM 2 SCP THYL]-N,O-CYCLOSERYLAMIDE FORMUL SCP C11 H16 N3 O7 P1 RESIDUE SCQ 38 CONECT C01 3 C02 C05 BR24 CONECT C02 3 C01 N03 C06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT C06 3 C02 C07 H06 CONECT C07 3 C06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 H18 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT BR24 1 C01 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET SCQ 38 HETNAM SCQ 3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a HETNAM 2 SCQ ]pyridin-7-amine FORMUL SCQ C18 H14 Br1 N5 RESIDUE SCR 77 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C11 4 C12 O81 H111 H112 CONECT C12 4 C11 C13 O1 O10 CONECT C13 4 C12 C14 O91 H13 CONECT C14 4 C13 C15 O71 H14 CONECT C15 4 C14 C16 O10 H15 CONECT C16 4 C15 O51 H161 H162 CONECT O1 2 C1 C12 CONECT O2 2 C2 S2 CONECT O22 1 S2 CONECT O23 1 S2 CONECT O24 2 S2 H24 CONECT O3 2 C3 S3 CONECT O32 1 S3 CONECT O33 1 S3 CONECT O34 2 S3 H34 CONECT O4 2 C4 S4 CONECT O42 1 S4 CONECT O43 1 S4 CONECT O44 2 S4 H44 CONECT O5 2 C1 C5 CONECT O6 2 C6 S6 CONECT O62 1 S6 CONECT O63 1 S6 CONECT O64 2 S6 H64 CONECT O10 2 C12 C15 CONECT O51 2 C16 S14 CONECT O52 1 S14 CONECT O53 1 S14 CONECT O54 2 S14 H54 CONECT O71 2 C14 S13 CONECT O72 1 S13 CONECT O73 1 S13 CONECT O74 2 S13 H74 CONECT O81 2 C11 S11 CONECT O82 1 S11 CONECT O83 1 S11 CONECT O84 2 S11 H84 CONECT O91 2 C13 S12 CONECT O92 1 S12 CONECT O93 1 S12 CONECT O94 2 S12 H94 CONECT S2 4 O2 O22 O23 O24 CONECT S3 4 O3 O32 O33 O34 CONECT S4 4 O4 O42 O43 O44 CONECT S6 4 O6 O62 O63 O64 CONECT S11 4 O81 O82 O83 O84 CONECT S12 4 O91 O92 O93 O94 CONECT S13 4 O71 O72 O73 O74 CONECT S14 4 O51 O52 O53 O54 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H24 1 O24 CONECT H34 1 O34 CONECT H44 1 O44 CONECT H64 1 O64 CONECT H54 1 O54 CONECT H74 1 O74 CONECT H84 1 O84 CONECT H94 1 O94 END HET SCR 77 HETNAM SCR SUCROSE OCTASULFATE FORMUL SCR C12 H22 O35 S8 RESIDUE SCS 21 CONECT N 3 CA HN H2 CONECT CA 4 N C CB H11 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG H3 H4 CONECT SG 2 CB SD CONECT SD 2 SG CZ CONECT CE 4 CZ H5 H6 H7 CONECT CZ 4 SD CE H8 H9 CONECT OXT 2 C HXT CONECT HN 1 N CONECT H2 1 N CONECT H3 1 CB CONECT H4 1 CB CONECT H5 1 CE CONECT H6 1 CE CONECT H7 1 CE CONECT H8 1 CZ CONECT H9 1 CZ CONECT HXT 1 OXT CONECT H11 1 CA END HET SCS 21 HETNAM SCS 3-(ethyldisulfanyl)-L-alanine FORMUL SCS C5 H11 N1 O2 S2 RESIDUE SCT 34 CONECT O16 2 C12 H16 CONECT O18 2 C10 H18 CONECT O9 1 C11 CONECT O7 1 C6 CONECT N8 3 C17 C11 C2 CONECT N5 3 C11 C6 HN1 CONECT C1 4 C10 C13 C12 H1 CONECT C10 4 O18 C1 C14 H10 CONECT C14 4 C10 C17 H141 H142 CONECT C17 4 N8 C14 C13 C15 CONECT C13 4 C1 C17 C15 H13 CONECT C12 4 O16 C1 H121 H122 CONECT C11 3 O9 N8 N5 CONECT C15 4 C17 C13 H151 H152 CONECT C6 3 O7 N5 C4 CONECT C4 3 C6 C2 C3 CONECT C2 3 N8 C4 H2 CONECT C3 4 C4 H3C1 H3C2 H3C3 CONECT H16 1 O16 CONECT H18 1 O18 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT HN1 1 N5 END HET SCT 34 HETNAM SCT (SOUTH)-METHANOCARBA-THYMIDINE FORMUL SCT C12 H16 N2 O4 RESIDUE SCU 31 CONECT O13 1 C12 CONECT C12 3 O13 C11 O14 CONECT C11 4 C12 C6 H111 H112 CONECT C6 4 C11 C5 H61 H62 CONECT C5 3 C6 O4 H5 CONECT O4 1 C5 CONECT O14 2 C12 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 4 C16 C20 C19 C18 CONECT C20 4 N17 H201 H202 H203 CONECT C19 4 N17 H191 H192 H193 CONECT C18 4 N17 H181 H182 H183 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SCU 31 HETSYN SCU SUCCINYLMONOCHOLINE HETNAM SCU N,N,N-TRIMETHYL-2-[(4-OXOBUTANOYL)OXY]ETHANAMINIUM FORMUL SCU C9 H18 N1 O3 1+ RESIDUE SCV 47 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N1 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 HC41 HC42 CONECT C7 4 N2 C8 C9 HC7 CONECT C10 4 C12 O5 C11 HC01 CONECT C12 4 C10 C13 C14 HC21 CONECT C13 4 C12 H131 H132 H133 CONECT C5 4 C4 C6 HC51 HC52 CONECT N1 3 C2 HN11 HN12 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O5 2 C10 C8 CONECT C11 3 C10 O6 O7 CONECT C14 4 C12 H141 H142 H143 CONECT O6 2 C11 HO6 CONECT O7 1 C11 CONECT C6 3 C5 O3 N2 CONECT O3 1 C6 CONECT N2 3 C7 C6 HN2 CONECT O4 1 C8 CONECT C8 3 C7 O5 O4 CONECT C9 3 C7 O8 S CONECT O8 1 C9 CONECT S 2 C9 HS1 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC7 1 C7 CONECT HC01 1 C10 CONECT HC21 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO2 1 O2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HO6 1 O6 CONECT HN2 1 N2 CONECT HS1 1 S END HET SCV 47 HETSYN SCV L-D-(A-AMINOADIPOYL)-L-(B-OXO)-CYSTEINE HETNAM SCV N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERC HETNAM 2 SCV APTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE FORMUL SCV C14 H22 N2 O8 S1 RESIDUE SCW 38 CONECT C01 3 N02 C05 BR24 CONECT N02 3 C01 C03 C06 CONECT C03 3 N02 N04 C09 CONECT N04 2 C03 C05 CONECT C05 3 C01 N04 H05 CONECT C06 3 N02 C07 H06 CONECT C07 3 C06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 C03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 H18 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT BR24 1 C01 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET SCW 38 HETNAM SCW 3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a] HETNAM 2 SCW pyridin-8-amine FORMUL SCW C18 H14 Br1 N5 RESIDUE SCX 45 CONECT C01 3 C02 C05 C24 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 N25 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 H18 CONECT C19 3 C11 C20 F27 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 F28 CONECT C24 4 C01 C26 H241 H242 CONECT N25 3 C16 H251 H252 CONECT C26 4 C24 H261 H262 H263 CONECT F27 1 C19 CONECT F28 1 C23 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SCX 45 HETNAM SCX N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl HETNAM 2 SCX )-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine FORMUL SCX C19 H17 F2 N7 RESIDUE SCY 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 3 SG OCD CE CONECT OCD 1 CD CONECT CE 4 CD HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET SCY 19 HETNAM SCY S-ACETYL-CYSTEINE FORMUL SCY C5 H9 N1 O3 S1 RESIDUE SCZ 45 CONECT C01 3 C02 C05 C24 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C11 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C08 N10 CONECT N10 3 C09 C12 HN10 CONECT C11 3 C07 C19 C23 CONECT C12 4 N10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C11 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C11 C22 H23 CONECT C24 4 C01 C25 C26 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C24 C25 H261 H262 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET SCZ 45 HETNAM SCZ 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1 HETNAM 2 SCZ ,5-a]pyrimidin-7-amine FORMUL SCZ C21 H19 N5 RESIDUE SD1 66 CONECT C1 4 C2 C6 H1 H1A CONECT C2 3 C1 C3 N12 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 O9 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 C7 C8 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT O9 1 C4 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 N12 C13 CONECT N12 3 C2 C11 C14 CONECT C13 4 C11 H13 H13A H13B CONECT C14 3 N12 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 N23 CONECT C19 3 C14 C18 H19 CONECT C20 3 C17 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 HN22 HN2A CONECT N23 3 C18 C24 HN23 CONECT C24 3 N23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 O34 CONECT C27 3 C26 C28 O32 CONECT C28 3 C27 C29 O30 CONECT C29 3 C24 C28 H29 CONECT O30 2 C28 C31 CONECT C31 4 O30 H31 H31A H31B CONECT O32 2 C27 C33 CONECT C33 4 O32 H33 H33A H33B CONECT O34 2 C26 C35 CONECT C35 4 O34 H35 H35A H35B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET SD1 66 HETNAM SD1 2-[(3,4,5-trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4- HETNAM 2 SD1 oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide FORMUL SD1 C27 H31 N3 O5 RESIDUE SD2 62 CONECT CBE 4 SBD HBE1 HBE2 HBE3 CONECT SBD 2 CBE CBC CONECT CBC 4 SBD CBB HBC1 HBC2 CONECT CBB 4 CBC CAY HBB1 HBB2 CONECT CAY 4 CBB CAZ NAX HAY CONECT CAZ 3 CAY OBA NBF CONECT OBA 1 CAZ CONECT NBF 3 CAZ HBF1 HBF2 CONECT NAX 3 CAY CAS HAX CONECT CAS 3 NAX OAT CAR CONECT OAT 1 CAS CONECT CAR 4 CAS CAU NAQ HAR CONECT CAU 4 CAR CAV HAU1 HAU2 CONECT CAV 4 CAU CAW HAV1 HAV2 CONECT CAW 4 CAV NAQ HAW1 HAW2 CONECT NAQ 3 CAR CAW CAG CONECT CAG 3 NAQ OAH CAF CONECT OAH 1 CAG CONECT CAF 4 CAG NAA CAI HAF CONECT NAA 3 CAF CAB HAA CONECT CAB 3 NAA OAC CAD CONECT OAC 1 CAB CONECT CAD 4 CAB SAE HAD1 HAD2 CONECT SAE 2 CAD HAE CONECT CAI 4 CAF CAJ HAI1 HAI2 CONECT CAJ 3 CAI CAK CAL CONECT CAK 3 CAJ CAM HAK CONECT CAM 3 CAK CAO HAM CONECT CAO 3 CAM OAP CAN CONECT OAP 2 CAO HAP CONECT CAN 3 CAO CAL HAN CONECT CAL 3 CAJ CAN HAL CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBE3 1 CBE CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAY 1 CAY CONECT HBF1 1 NBF CONECT HBF2 1 NBF CONECT HAX 1 NAX CONECT HAR 1 CAR CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAF 1 CAF CONECT HAA 1 NAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE 1 SAE CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAP 1 OAP CONECT HAN 1 CAN CONECT HAL 1 CAL END HET SD2 62 HETNAM SD2 N-(SULFANYLACETYL)TYROSYLPROLYLMETHIONINAMIDE FORMUL SD2 C21 H30 N4 O5 S2 RESIDUE SD3 18 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 2 C H8 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 ND2 CONECT OAD 2 ND2 HOAD CONECT OD1 1 CG CONECT ND2 3 CG OAD HND2 CONECT OXT 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOAD 1 OAD CONECT HND2 1 ND2 CONECT H8 1 O END HET SD3 18 HETNAM SD3 N-hydroxy-D-asparagine FORMUL SD3 C4 H8 N2 O4 RESIDUE SD4 18 CONECT C 3 O CA OXT CONECT N 3 CA H1 H2 CONECT O 2 C H4 CONECT CA 4 C N CB H5 CONECT CB 4 CA CG H6 H7 CONECT CG 3 CB OD1 ND2 CONECT OAD 2 ND2 H8 CONECT OD1 1 CG CONECT ND2 3 CG OAD H9 CONECT OXT 1 C CONECT H1 1 N CONECT H2 1 N CONECT H4 1 O CONECT H5 1 CA CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 OAD CONECT H9 1 ND2 END HET SD4 18 HETNAM SD4 N-hydroxy-L-asparagine FORMUL SD4 C4 H8 N2 O4 RESIDUE SD5 50 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 C03 N07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C26 CONECT C05 3 C04 C06 C08 CONECT C06 3 C05 N07 H06 CONECT N07 2 C02 C06 CONECT C08 3 C05 C09 N13 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 N11 N20 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N14 CONECT N13 2 C08 C12 CONECT N14 3 C12 C15 C19 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 O17 H16 H16A CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 H18 H18A CONECT C19 4 N14 C18 H19 H19A CONECT N20 3 C10 C21 C25 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 O23 H22 H22A CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H24 H24A CONECT C25 4 N20 C24 H25 H25A CONECT C26 4 C04 F27 F28 F29 CONECT F27 1 C26 CONECT F28 1 C26 CONECT F29 1 C26 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 END HET SD5 50 HETNAM SD5 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluorome HETNAM 2 SD5 thyl)pyridin-2-amine FORMUL SD5 C18 H21 F3 N6 O2 RESIDUE SD8 46 CONECT C1 3 C2 N1 N2 CONECT C2 4 C1 S1 H21 H22 CONECT C3 3 C4 C8 S1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 N1 CONECT C9 4 C10 N2 H91 H92 CONECT C10 4 C9 N3 H101 H102 CONECT C11 4 C12 N3 H111 H112 CONECT C12 4 C11 N2 H121 H122 CONECT C13 3 N3 N4 S2 CONECT C14 3 C15 S2 H14 CONECT C15 3 C14 C16 N4 CONECT C16 3 C15 O1 O2 CONECT C17 4 C18 O2 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT N1 2 C1 C8 CONECT N2 3 C1 C9 C12 CONECT N3 3 C10 C11 C13 CONECT N4 2 C13 C15 CONECT O1 1 C16 CONECT O2 2 C16 C17 CONECT S1 2 C2 C3 CONECT S2 2 C13 C14 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SD8 46 HETSYN SD8 SDZ 880-061 HETNAM SD8 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-T HETNAM 2 SD8 HIAZOLE-4-CARBOXYLIC ACID ETHYLESTER FORMUL SD8 C18 H20 N4 O2 S2 RESIDUE SDA 19 CONECT S1 4 N13 O12 O11 C2 CONECT N13 3 S1 H131 H132 CONECT O12 1 S1 CONECT O11 1 S1 CONECT C2 3 S1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 CL8 C5 CONECT CL8 1 C6 CONECT C5 3 C6 N10 C4 CONECT N10 3 C5 H101 H102 CONECT C4 3 C5 CL9 C3 CONECT CL9 1 C4 CONECT C3 3 C2 C4 H3 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H7 1 C7 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H3 1 C3 END HET SDA 19 HETNAM SDA 4-AMINO-3,5-DICHLOROBENZENESULFONAMIDE FORMUL SDA C6 H6 Cl2 N2 O2 S1 RESIDUE SDB 26 CONECT O 1 C CONECT C 3 O CA1 OXT CONECT CA1 4 C CB1 N1 HA1 CONECT CB1 4 CA1 CG HB11 HB12 CONECT CG 4 CB1 NE HG1C HG2C CONECT NE 2 CG C1 CONECT N1 3 CA1 C1 H1 CONECT C1 3 NE N1 CA CONECT CA 4 C1 N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA OG HB1C HB2C CONECT OG 2 CB HG CONECT OXT 2 C HOT CONECT HA1 1 CA1 CONECT HOT 1 OXT CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT H1 1 N1 CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG 1 OG END HET SDB 26 HETNAM SDB (4S)-2-[(1S)-1-amino-2-hydroxyethyl]-3,4,5,6-tetrahydro HETNAM 2 SDB pyrimidine-4-carboxylic acid FORMUL SDB C7 H13 N3 O3 RESIDUE SDC 25 CONECT O01 2 C04 H01 CONECT NP2 3 C03 HP21 HP22 CONECT C03 4 NP2 C04 C06 H03 CONECT C04 3 O01 C03 O05 CONECT O05 1 C04 CONECT C06 4 C03 S07 H061 H062 CONECT S07 2 C06 C08 CONECT C08 4 S07 C09 H081 H082 CONECT C09 4 C08 S10 H091 H092 CONECT S10 4 C09 O11 N12 O13 CONECT O11 1 S10 CONECT N12 3 S10 H121 H122 CONECT O13 1 S10 CONECT H01 1 O01 CONECT HP21 1 NP2 CONECT HP22 1 NP2 CONECT H03 1 C03 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H121 1 N12 CONECT H122 1 N12 END HET SDC 25 HETNAM SDC S-[2-(AMINOSULFONYL)ETHYL]-D-CYSTEINE FORMUL SDC C5 H12 N2 O4 S2 RESIDUE SDD 24 CONECT C1 4 O1 C2 H1 H2 CONECT O1 2 C1 H3 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H4 CONECT O3 2 C3 H5 CONECT C4 4 C3 O4 C5 H6 CONECT O4 2 C4 H7 CONECT C5 4 C4 O5 C6 H8 CONECT O5 2 C5 H9 CONECT C6 4 C5 O6 H10 H11 CONECT O6 2 C6 H12 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 O1 CONECT H4 1 C3 CONECT H5 1 O3 CONECT H6 1 C4 CONECT H7 1 O4 CONECT H8 1 C5 CONECT H9 1 O5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 O6 END HET SDD 24 HETNAM SDD D-sorbose FORMUL SDD C6 H12 O6 RESIDUE SDE 50 CONECT O1P 2 P H1 CONECT O2P 2 P H3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CA CD CONECT CA 4 N6 CB HA2 HA1 CONECT CB 4 CA OB CG HB CONECT OB 2 CB HOB CONECT CG 4 CB OG CD HG CONECT OG 2 CG HOG CONECT CD 4 N6 CG HD1 HD2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2'2 H2'1 CONECT O3' 2 C3' H4 CONECT H1 1 O1P CONECT H3 1 O2P CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HA2 1 CA CONECT HA1 1 CA CONECT HB 1 CB CONECT HOB 1 OB CONECT HG 1 CG CONECT HOG 1 OG CONECT HD1 1 CD CONECT HD2 1 CD CONECT H2 1 C2 CONECT H3' 1 C3' CONECT H2'2 1 C2' CONECT H2'1 1 C2' CONECT H4 1 O3' CONECT O3P 2 P H6 CONECT H5 1 P CONECT H6 1 O3P END HET SDE 50 HETNAM SDE (S,S)-N6,N6-(2,3-dihydroxy-1,4-butadiyl)-2'-deoxyadenos HETNAM 2 SDE ine-5'-monophosphate FORMUL SDE C14 H22 N5 O8 P1 RESIDUE SDF 21 CONECT C1 3 C2 C6 C7 CONECT P1 4 C7 O11 O12 O13 CONECT S1 2 C7 H61 CONECT CL1 1 C2 CONECT C2 3 C1 CL1 C3 CONECT CL2 1 C4 CONECT C3 3 C2 C4 H3 CONECT C4 3 CL2 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 P1 S1 H7 CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O13 2 P1 HO13 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO11 1 O11 CONECT HO13 1 O13 CONECT H61 1 S1 CONECT H7 1 C7 END HET SDF 21 HETSYN SDF alpha-Sulfanyl(2,4-dichlorobenzyl)phosphonic acid HETNAM SDF [(R)-(2,4-dichlorophenyl)(sulfanyl)methyl]phosphonic ac HETNAM 2 SDF id FORMUL SDF C7 H7 Cl2 O3 P1 S1 RESIDUE SDG 37 CONECT O3P 2 P HO3P CONECT C2 3 N3 N2 N1 CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C2 C4 CONECT N2 3 C2 HN2 HN2A CONECT N1 2 C2 C6 CONECT C6 3 N1 SE C5 CONECT SE 2 C6 HSE CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'A CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO3P 1 O3P CONECT HO2P 1 O2P CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HSE 1 SE END HET SDG 37 HETNAM SDG 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu HETNAM 2 SDG ranosyl)-9H-purine-6-selenol FORMUL SDG C10 H14 N5 O6 P1 Se1 RESIDUE SDH 41 CONECT OP1 2 P H1 CONECT OP2 2 P H2 CONECT O5' 2 P C5' CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 O8 N7 CONECT O8 1 C8 CONECT N7 3 C8 C5 H3 CONECT C5 3 N7 O5 C4 CONECT O5 1 C5 CONECT C4 4 N9 C5 C6 N3 CONECT C6 3 C4 O6 N1 CONECT O6 1 C6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H4 H5 CONECT N3 3 C4 C2 H6 CONECT C2' 4 C1' C3' H7 H8 CONECT C5' 4 O5' C4' H9 H10 CONECT C4' 4 C5' O4' C3' H11 CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H12 CONECT C3' 4 C2' C4' O3' H13 CONECT O3' 2 C3' H14 CONECT H1 1 OP1 CONECT H2 1 OP2 CONECT H3 1 N7 CONECT H4 1 N2 CONECT H5 1 N2 CONECT H6 1 N3 CONECT H7 1 C2' CONECT H8 1 C2' CONECT H9 1 C5' CONECT H10 1 C5' CONECT H11 1 C4' CONECT H12 1 C1' CONECT H13 1 C3' CONECT H14 1 O3' CONECT OP3 2 P H16 CONECT H15 1 P CONECT H16 1 OP3 END HET SDH 41 HETNAM SDH (5S)-7-amino-1-[2-deoxy-5-O-(trihydroxy-lambda~5~-phosp HETNAM 2 SDH hanyl)-beta-D-erythro-pentofuranosyl]-1,3,6,8-tetraazas HETNAM 3 SDH piro[4.4]non-7-ene-2,4,9-trione FORMUL SDH C10 H16 N5 O9 P1 RESIDUE SDK 84 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 3 O8 O10 N20 CONECT O10 1 C9 CONECT C11 4 C12 C16 N20 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 HN8 CONECT C19 4 N18 C21 H191 H192 CONECT N20 3 C9 C11 HN2 CONECT C21 3 C19 O22 C41 CONECT O22 1 C21 CONECT C23 3 C24 C28 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C29 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 4 C26 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 3 O30 O32 N42 CONECT O32 1 C31 CONECT C33 4 C34 C38 N42 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 C37 H35 CONECT C36 4 C35 H361 H362 H363 CONECT C37 4 C35 H371 H372 H373 CONECT C38 3 C33 O39 N40 CONECT O39 1 C38 CONECT N40 3 C38 C41 HN4 CONECT C41 4 C21 N40 H411 H412 CONECT N42 3 C31 C33 HN CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HN8 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN2 1 N20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HN4 1 N40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HN 1 N42 END HET SDK 84 HETSYN SDK SYMMETRIC DIACYLAMINOETHYL KETONE HETNAM SDK 1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2- HETNAM 2 SDK PROPANONE FORMUL SDK C31 H42 N4 O7 RESIDUE SDN 35 CONECT O4 2 C11 HO4 CONECT C11 3 O4 C12 C10 CONECT C12 3 C11 C13 C7 CONECT C13 3 C12 O5 C14 CONECT O5 1 C13 CONECT C14 3 C13 C15 C5 CONECT C15 3 C14 O3 C16 CONECT O3 2 C15 C3 CONECT C16 4 C15 H161 H162 H163 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C12 C8 C6 CONECT C6 3 C7 C5 H6 CONECT C5 3 C14 C6 C4 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 O3 C4 C2 H3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO1 CONECT HO4 1 O4 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 END HET SDN 35 HETSYN SDN 4,10-dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho-[2,3 HETSYN 2 SDN -c]-pyran-3-(S)-acetic acid HETNAM SDN [(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g HETNAM 2 SDN ]isochromen-3-yl]acetic acid FORMUL SDN C16 H14 O5 RESIDUE SDP 31 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB P CONECT C 3 CA O OXT CONECT O 1 C CONECT C31 4 C32 O1 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C41 4 C42 O2 H411 H412 CONECT C42 4 C41 H421 H422 H423 CONECT O1 2 C31 P CONECT O2 2 C41 P CONECT O3 1 P CONECT P 4 OG O1 O2 O3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT HXT 1 OXT END HET SDP 31 HETNAM SDP 2-AMINO-3-(DIETHOXY-PHOSPHORYLOXY)-PROPIONIC ACID FORMUL SDP C7 H16 N1 O6 P1 RESIDUE SDR 49 CONECT CAR 3 OAC CAB NAP CONECT OAC 1 CAR CONECT CAB 4 CAR HAB HABA HABB CONECT NAP 3 CAR CAW HNAP CONECT CAW 4 NAP CAU CAO HAW CONECT CAU 3 CAW OAF N CONECT OAF 1 CAU CONECT CAO 4 CAW CAS HAO HAOA CONECT CAS 3 CAO OAD OAG CONECT OAD 1 CAS CONECT OAG 2 CAS HOAG CONECT C 3 O CA OXT CONECT N 3 CAU CA HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAM HB HBA CONECT CAA 4 CAI HAA HAAA HAAB CONECT CAI 4 CAA CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CB CAL HAM HAMA CONECT OXT 2 C HXT CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAP 1 NAP CONECT HAW 1 CAW CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HOAG 1 OAG CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HXT 1 OXT END HET SDR 49 HETNAM SDR (2S)-2-[(N-acetyl-L-alpha-aspartyl)amino]nonanoic acid FORMUL SDR C15 H26 N2 O6 RESIDUE SDS 43 CONECT S 4 O1S O2S O3S O4 CONECT O1S 1 S CONECT O2S 2 S C1 CONECT O3S 2 S H3S CONECT O4 1 S CONECT C1 4 O2S C12 H1C1 H1C2 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C1 C11 H121 H122 CONECT H3S 1 O3S CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET SDS 43 HETNAM SDS DODECYL SULFATE FORMUL SDS C12 H26 O4 S1 RESIDUE SDT 47 CONECT OAD 1 CAP CONECT CAP 3 OAD CAI CAW CONECT CAI 4 CAP CAL HAI HAIA CONECT CAL 4 CAI CAV HAL HALA CONECT CAV 4 CAL CAW CAU HAV CONECT CAW 4 CAP CAV CAB CAN CONECT CAB 4 CAW HAB HABA HABB CONECT CAN 4 CAW CAJ HAN HANA CONECT CAJ 4 CAN CAO HAJ HAJA CONECT CAU 4 CAV CAO CAM HAU CONECT CAO 3 CAJ CAU OAC CONECT OAC 1 CAO CONECT CAM 4 CAU CAK HAM HAMA CONECT CAK 4 CAM CAT HAK HAKA CONECT CAT 3 CAK CAS CAQ CONECT CAS 3 CAT OAF CAR CONECT OAF 2 CAS HOAF CONECT CAR 3 CAS OAE CAH CONECT OAE 2 CAR HOAE CONECT CAH 3 CAR CAG HAH CONECT CAG 3 CAH CAQ HAG CONECT CAQ 3 CAT CAG CAA CONECT CAA 4 CAQ HAA HAAA HAAB CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAV 1 CAV CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAU 1 CAU CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HOAF 1 OAF CONECT HOAE 1 OAE CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA END HET SDT 47 HETSYN SDT 3,4-dhsa HETNAM SDT 3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-d HETNAM 2 SDT ione FORMUL SDT C19 H24 O4 RESIDUE SDX 106 CONECT C2 3 C3 O2 C1 CONECT O51 2 C50 HO51 CONECT C50 3 O51 O52 C40 CONECT O52 1 C50 CONECT C40 4 C50 C20 H40 H40A CONECT C20 4 C40 C30 O20 C3 CONECT C30 3 C20 O32 O31 CONECT O32 1 C30 CONECT O31 2 C30 HO31 CONECT O20 2 C20 HO20 CONECT C3 4 C2 C20 H3 H3A CONECT O2 1 C2 CONECT C1 4 C2 CP2 H1 H1A CONECT CP2 4 C1 CP3 HP2 HP2A CONECT CP3 4 CP2 NP4 HP3 HP3A CONECT NP4 3 CP3 CP5 HNP4 CONECT CP5 3 NP4 OP5 CP6 CONECT OP5 1 CP5 CONECT CP6 4 CP5 CP7 HP6 HP6A CONECT CP7 4 CP6 NP8 HP7 HP7A CONECT NP8 3 CP7 CP9 HNP8 CONECT CP9 4 NP8 OP9 CQ0 HP9 CONECT OP9 2 CP9 HOP9 CONECT CQ0 4 CP9 OQ0 CQ1 HQ0 CONECT OQ0 2 CQ0 HOQ0 CONECT CQ1 4 CQ0 CQ3 CQ4 CQ2 CONECT CQ3 4 CQ1 HQ3 HQ3A HQ3B CONECT CQ4 4 CQ1 HQ4 HQ4A HQ4B CONECT CQ2 4 CQ1 OA6 HQ2 HQ2A CONECT OA6 2 CQ2 PA2 CONECT PA2 4 OA6 OA4 OA5 OA3 CONECT OA4 2 PA2 HOA4 CONECT OA5 1 PA2 CONECT OA3 2 PA2 PA1 CONECT PA1 4 OA3 OA1 OA2 OB5 CONECT OA1 1 PA1 CONECT OA2 2 PA1 HOA2 CONECT OB5 2 PA1 CB5 CONECT CB5 4 OB5 CB4 HB5 HB5A CONECT CB4 4 CB5 CB3 OB4 HB4 CONECT CB3 4 CB4 OB3 CB2 HB3 CONECT OB3 2 CB3 PB3 CONECT PB3 4 OB3 OA8 OA9 OA7 CONECT OA8 1 PB3 CONECT OA9 2 PB3 HOA9 CONECT OA7 2 PB3 HOA7 CONECT OB4 2 CB4 CB1 CONECT CB1 4 OB4 CB2 NA9 HB1 CONECT CB2 4 CB3 CB1 OB2 HB2 CONECT OB2 2 CB2 HOB2 CONECT NA9 3 CB1 CA4 CA8 CONECT CA4 3 NA9 CA5 NA3 CONECT CA5 3 CA4 NA7 CA6 CONECT NA7 2 CA5 CA8 CONECT CA8 3 NA9 NA7 HA8 CONECT NA3 2 CA4 CA2 CONECT CA2 3 NA3 NA1 HA2 CONECT NA1 2 CA2 CA6 CONECT CA6 3 CA5 NA1 NA6 CONECT NA6 3 CA6 HNA6 HNAA CONECT HO51 1 O51 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT HO31 1 O31 CONECT HO20 1 O20 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HP2 1 CP2 CONECT HP2A 1 CP2 CONECT HP3 1 CP3 CONECT HP3A 1 CP3 CONECT HNP4 1 NP4 CONECT HP6 1 CP6 CONECT HP6A 1 CP6 CONECT HP7 1 CP7 CONECT HP7A 1 CP7 CONECT HNP8 1 NP8 CONECT HP9 1 CP9 CONECT HOP9 1 OP9 CONECT HQ0 1 CQ0 CONECT HOQ0 1 OQ0 CONECT HQ3 1 CQ3 CONECT HQ3A 1 CQ3 CONECT HQ3B 1 CQ3 CONECT HQ4 1 CQ4 CONECT HQ4A 1 CQ4 CONECT HQ4B 1 CQ4 CONECT HQ2 1 CQ2 CONECT HQ2A 1 CQ2 CONECT HOA4 1 OA4 CONECT HOA2 1 OA2 CONECT HB5 1 CB5 CONECT HB5A 1 CB5 CONECT HB4 1 CB4 CONECT HB3 1 CB3 CONECT HOA9 1 OA9 CONECT HOA7 1 OA7 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HOB2 1 OB2 CONECT HA8 1 CA8 CONECT HA2 1 CA2 CONECT HNA6 1 NA6 CONECT HNAA 1 NA6 END HET SDX 106 HETNAM SDX s-citryldethia Coenzyme A FORMUL SDX C28 H46 N7 O22 P3 RESIDUE SDZ 62 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 N2 CONECT N2 3 C6 C7 C9 CONECT C7 4 N2 C8 H71 H72 CONECT C8 4 C7 N3 H81 H82 CONECT N3 3 C8 C10 C11 CONECT C9 4 N2 C10 H91 H92 CONECT C10 4 N3 C9 H101 H102 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 O1 C13 H12 CONECT O1 2 C12 HO1 CONECT C13 4 C12 O2 H131 H132 CONECT O2 2 C13 C14 CONECT C14 3 O2 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C17 C21 C25 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C20 C24 H251 H252 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HO1 1 O1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 END HET SDZ 62 HETNAM SDZ 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRI HETNAM 2 SDZ DYL)-PIPERAZINE FORMUL SDZ C24 H33 N3 O2 RESIDUE SE 1 END HET SE 1 HETNAM SE SELENIUM ATOM FORMUL SE Se1 RESIDUE SE0 52 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB HBA CONECT OG 2 CB C8 CONECT OXT 2 C HXT CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2 H2A CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 H3' H3'A CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' HO4B CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 OG C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 HN10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H13 H13A CONECT C14 4 C13 C15 S19 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 S19 H17 H17A CONECT S19 2 C14 C17 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HBA 1 CB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT HO4B 1 O4B CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET SE0 52 HETNAM SE0 (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-2-oxo-1-{ HETNAM 2 SE0 [(2R)-tetrahydrothiophen-2-ylacetyl]amino}ethyl]-5-meth HETNAM 3 SE0 ylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid FORMUL SE0 C17 H23 N3 O7 S2 RESIDUE SE2 18 CONECT O8 1 C8 CONECT C8 3 O8 O1 C7 CONECT O1 2 C8 C11 CONECT C11 3 O1 C10 C4 CONECT C10 3 C11 C1 H10 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C11 C3 C5 CONECT C5 3 C4 C7 H5 CONECT C7 3 C8 C5 O11 CONECT O11 2 C7 H11 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H11 1 O11 END HET SE2 18 HETNAM SE2 3-HYDROXY-2H-CHROMEN-2-ONE FORMUL SE2 C9 H6 O3 RESIDUE SE4 5 CONECT SE 4 O1 O2 O3 O4 CONECT O1 1 SE CONECT O2 1 SE CONECT O3 1 SE CONECT O4 1 SE END HET SE4 5 HETNAM SE4 SELENATE ION FORMUL SE4 O4 Se1 2- RESIDUE SE5 29 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C12 CONECT C5 4 C4 C6 H3 H4 CONECT C6 4 C5 C7 H5 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C7 C13 H7 CONECT C9 3 C7 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 CL1 C13 CONECT C12 3 C4 N1 H10 CONECT CL1 1 C11 CONECT C13 3 C8 C11 H11 CONECT N1 3 C2 C12 H12 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 N1 END HET SE5 29 HETNAM SE5 4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid FORMUL SE5 C13 H12 Cl1 N1 O2 RESIDUE SE7 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SEG HB2 HB3 CONECT SEG 3 CB OD1 OD2 CONECT OD1 1 SEG CONECT OD2 2 SEG HD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET SE7 16 HETNAM SE7 2-AMINO-3-SELENINO-PROPIONIC ACID FORMUL SE7 C3 H7 N1 O4 Se1 RESIDUE SE8 55 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N21 H2 CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 O22 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 C23 O26 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 N10 O27 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 C14 HN13 CONECT C14 3 N13 C15 O28 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 O29 CONECT C18 3 C17 O30 O31 CONECT O19 2 C1 HO19 CONECT O20 1 C1 CONECT N21 3 C2 HN21 HN2A CONECT O22 1 C5 CONECT C23 3 C7 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 HO25 CONECT O26 2 C7 HO26 CONECT O27 1 C9 CONECT O28 1 C14 CONECT O29 1 C17 CONECT O30 1 C18 CONECT O31 2 C18 HO31 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HO19 1 O19 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT HO25 1 O25 CONECT HO26 1 O26 CONECT HO31 1 O31 END HET SE8 55 HETSYN SE8 Staphyloferrin B HETNAM SE8 5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-c HETNAM 2 SE8 arboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5- HETNAM 3 SE8 dioxopentanoic acid FORMUL SE8 C16 H24 N4 O11 RESIDUE SEA 11 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HG CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 SG END HET SEA 11 HETNAM SEA THIOETHYLAMINE FORMUL SEA C2 H7 N1 S1 RESIDUE SEB 30 CONECT C 3 CA O OXT CONECT N 3 CA H H2 CONECT CI2 3 CH2 CJ HI2 CONECT CH2 3 CI2 CZ HH2 CONECT CJ 3 CI2 CI1 HJ CONECT CI1 3 CJ CH1 HI1 CONECT CH1 3 CI1 CZ HH1 CONECT CZ 3 CH2 CH1 CE CONECT CE 4 CZ SD HE3 HE2 CONECT OD2 1 SD CONECT OD1 1 SD CONECT SD 4 CE OD2 OD1 OG CONECT OG 2 SD CB CONECT CB 4 OG CA HB3 HB2 CONECT CA 4 C N CB HA CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HI2 1 CI2 CONECT HH2 1 CH2 CONECT HJ 1 CJ CONECT HI1 1 CI1 CONECT HH1 1 CH1 CONECT HE3 1 CE CONECT HE2 1 CE CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT END HET SEB 30 HETNAM SEB O-BENZYLSULFONYL-SERINE FORMUL SEB C10 H13 N1 O5 S1 RESIDUE SEC 14 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SE HB2 HB3 CONECT SE 2 CB HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE 1 SE CONECT HXT 1 OXT END HET SEC 14 HETNAM SEC SELENOCYSTEINE FORMUL SEC C3 H7 N1 O2 Se1 RESIDUE SEE 20 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB B CONECT B 4 OG O1B O2B O3B CONECT O1B 2 B H6 CONECT O2B 2 B H7 CONECT O3B 2 B H8 CONECT C 3 CA O OXT CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT OXT 2 C HXT CONECT H6 1 O1B CONECT H7 1 O2B CONECT H8 1 O3B CONECT HXT 1 OXT END HET SEE 20 HETNAM SEE trihydroxy(L-serinato-kappaO~3~)borate(1-) FORMUL SEE C3 H9 B1 N1 O6 1- RESIDUE SEF 64 CONECT F 1 P1 CONECT C1 4 P1 C2 H1 H1A CONECT O1 1 P1 CONECT P1 4 F C1 O1 O2 CONECT C2 4 C1 C3 H2 H41 CONECT O2 2 P1 C01 CONECT C3 4 C2 C4 H3 H61 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C01 4 O2 C02 H01 H201 CONECT N01 3 C12 C14 HN01 CONECT O01 2 C10 C12 CONECT C02 4 C01 H02 H02A H24 CONECT O02 1 C12 CONECT C10 4 C9 O01 H10 H10A CONECT C12 3 N01 O01 O02 CONECT C14 4 N01 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 2 C18 C20 CONECT C20 2 C19 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H41 1 C2 CONECT H3 1 C3 CONECT H61 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H01 1 C01 CONECT H201 1 C01 CONECT HN01 1 N01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H24 1 C02 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 END HET SEF 64 HETNAM SEF ethyl (R)-{10-[(hept-6-yn-1-ylcarbamoyl)oxy]decyl}phosp HETNAM 2 SEF honofluoridate FORMUL SEF C20 H37 F1 N1 O4 P1 RESIDUE SEG 14 CONECT N 3 CA H H2 CONECT OD 2 CB HD CONECT CB 4 OD CA HB3 HB2 CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HD 1 OD CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HXT 1 OXT END HET SEG 14 HETNAM SEG HYDROXYALANINE FORMUL SEG C3 H7 N1 O3 RESIDUE SEH 30 CONECT C1 4 S1 C2 H1C1 H1C2 CONECT S1 2 C1 C13 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT CB 4 CG C13 HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C13 3 S1 CB N17 CONECT N17 2 C13 O18 CONECT O18 2 N17 S19 CONECT S19 4 O18 O20 O21 O22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT O22 2 S19 H22 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H22 1 O22 END HET SEH 30 HETSYN SEH ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE HETNAM SEH S-BENZYL PHENYLACETOTHIOHYDROXIMATE-O-SULFATE FORMUL SEH C10 H13 N1 O4 S2 RESIDUE SEI 81 CONECT C2 4 C3 O1 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT C15 3 C22 N4 O16 CONECT C19 3 C20 C27 C18 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C15 C21 C17 CONECT C27 3 C19 N28 O81 CONECT C30 4 C31 C35 C29 H301 CONECT C31 4 C30 H311 H312 H313 CONECT C35 4 C30 H351 H352 H353 CONECT O1 2 C2 C6 CONECT N4 3 C3 C15 C5 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT O16 1 C15 CONECT C17 3 C22 C18 H171 CONECT C18 3 C19 C17 H182 CONECT N28 3 C27 C29 H281 CONECT C29 4 C30 N28 C40 H291 CONECT C40 3 C29 O42 N54 CONECT O42 1 C40 CONECT C44 4 C47 C52 N54 H441 CONECT C45 4 C46 N54 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C44 C46 H471 H472 CONECT C52 3 C44 N53 O58 CONECT N53 3 C52 C59 H531 CONECT N54 3 C40 C44 C45 CONECT O58 1 C52 CONECT C59 4 N53 C61 C71 H591 CONECT C61 4 C59 C62 C66 H611 CONECT C62 4 C61 H621 H622 H623 CONECT C66 4 C61 H661 H662 H663 CONECT C71 3 C59 C73 O74 CONECT C73 4 C71 F75 F76 C77 CONECT O74 1 C71 CONECT F75 1 C73 CONECT F76 1 C73 CONECT C77 4 C73 F78 F79 F80 CONECT F78 1 C77 CONECT F79 1 C77 CONECT F80 1 C77 CONECT O81 1 C27 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H171 1 C17 CONECT H182 1 C18 CONECT H281 1 N28 CONECT H291 1 C29 CONECT H441 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H531 1 N53 CONECT H591 1 C59 CONECT H611 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H663 1 C66 END HET SEI 81 HETSYN SEI MDL 101,146 HETNAM SEI 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]- HETNAM 2 SEI BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTA HETNAM 3 SEI FLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE FORMUL SEI C29 H37 F5 N4 O6 RESIDUE SEK 3 CONECT SE 1 C CONECT C 2 SE N CONECT N 1 C END HET SEK 3 HETNAM SEK SELENOCYANATE ION FORMUL SEK C1 N1 Se1 1- RESIDUE SEL 15 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT C 4 CA OXT H21 H22 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG CONECT H21 1 C CONECT H22 1 C CONECT HXT 1 OXT END HET SEL 15 HETSYN SEL SERINOL HETNAM SEL 2-AMINO-1,3-PROPANEDIOL FORMUL SEL C3 H9 N1 O2 RESIDUE SEM 27 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB C' CONECT C' 4 OG C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET SEM 27 HETSYN SEM (2S)-2-azanyl-3-phenylmethoxy-propanoic acid HETNAM SEM O-benzyl-L-serine FORMUL SEM C10 H13 N1 O3 RESIDUE SEN 26 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB HBA CONECT OG 2 CB P CONECT P 4 OG O2 O3 N1 CONECT O2 2 P HO2 CONECT O3 1 P CONECT N1 3 P C1 C2 CONECT C1 4 N1 H1 H1A H1B CONECT C2 4 N1 H2 H2A H2B CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HXT 1 OXT END HET SEN 26 HETNAM SEN O-[N,N-dimethylphosphoramidate]-L-serine FORMUL SEN C5 H13 N2 O5 P1 RESIDUE SEO 10 CONECT OB1 2 CB1 HO1 CONECT CB1 4 OB1 CB HB11 HB12 CONECT CB 4 CB1 SG HB1 HB2 CONECT SG 2 CB HS CONECT HO1 1 OB1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HS 1 SG END HET SEO 10 HETSYN SEO 2-SULFHYDRYL-ETHANOL HETNAM SEO 2-MERCAPTOETHANOL FORMUL SEO C2 H6 O1 S1 RESIDUE SEP 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB P CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT P 4 OG O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET SEP 19 HETSYN SEP PHOSPHONOSERINE HETNAM SEP PHOSPHOSERINE FORMUL SEP C3 H8 N1 O6 P1 RESIDUE SER 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 OG CONECT HXT 1 OXT END HET SER 14 HETNAM SER SERINE FORMUL SER C3 H7 N1 O3 RESIDUE SES 31 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C25 H41 H42 CONECT C11 4 C12 H111 H112 H113 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C24 H131 H132 CONECT N21 2 C22 C25 CONECT C22 3 N21 N22 SE1 CONECT N22 3 C22 HN21 HN22 CONECT SE1 2 C22 C24 CONECT C24 3 C13 SE1 C25 CONECT C25 3 C4 N21 C24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN21 1 N22 CONECT HN22 1 N22 END HET SES 31 HETNAM SES 4-butyl-5-propyl-1,3-selenazol-2-amine FORMUL SES C10 H18 N2 Se1 RESIDUE SET 15 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT NT 3 C HNT1 HNT2 CONECT C 3 CA NT O CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 OG CONECT HNT1 1 NT CONECT HNT2 1 NT END HET SET 15 HETNAM SET AMINOSERINE FORMUL SET C3 H8 N2 O2 RESIDUE SEU 14 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 S3 H21 H22 CONECT S3 2 C2 C4 CONECT C4 3 S3 N5 N6 CONECT N5 2 C4 HN5 CONECT N6 3 C4 HN61 HN62 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN5 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET SEU 14 HETNAM SEU S-ETHYLISOTHIOUREA FORMUL SEU C3 H8 N2 S1 RESIDUE SEY 8 CONECT SE 1 C CONECT C 3 SE N2 N1 CONECT N2 3 C H2 H1 CONECT N1 3 C H3 H4 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H1 1 N2 END HET SEY 8 HETNAM SEY selenourea FORMUL SEY C1 H4 N2 Se1 RESIDUE SF1 43 CONECT CAJ 3 CAF CAU HAJ CONECT CAF 3 CAJ CAD HAF CONECT CAD 3 CAF CAG HAD CONECT CAG 3 CAD CAK HAG CONECT CAK 3 CAG CAU HAK CONECT CAU 3 CAJ CAK CAQ CONECT CAQ 4 CAU NBA HAQ1 HAQ2 CONECT NBA 3 CAQ CAX CAZ CONECT CAX 3 NBA CAS CAW CONECT CAS 3 CAX OAB OAA CONECT OAB 2 CAS HOAB CONECT OAA 1 CAS CONECT CAZ 3 NBA CAO CAY CONECT CAO 3 CAZ CAN HAO CONECT CAN 3 CAO CAT HAN CONECT CAT 3 CAN CLAC CAP CONECT CLAC 1 CAT CONECT CAP 3 CAT CAY HAP CONECT CAY 3 CAZ CAP CAW CONECT CAW 3 CAX CAY SAR CONECT SAR 2 CAW CAV CONECT CAV 3 SAR CAL CAM CONECT CAL 3 CAV CAH HAL CONECT CAH 3 CAL CAE HAH CONECT CAE 3 CAH CAI HAE CONECT CAI 3 CAE CAM HAI CONECT CAM 3 CAV CAI HAM CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HOAB 1 OAB CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAM 1 CAM END HET SF1 43 HETSYN SF1 SR145 HETNAM SF1 1-BENZYL-5-CHLORO-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC HETNAM 2 SF1 ACID FORMUL SF1 C22 H16 Cl1 N1 O2 S1 RESIDUE SF2 47 CONECT CAA 4 OAR HAA1 HAA2 HAA3 CONECT OAR 2 CAA CAW CONECT CAW 3 OAR CAO CAJ CONECT CAO 3 CAW CAV HAO CONECT CAJ 3 CAW CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH CAV HAI CONECT CAV 3 CAO CAI CAQ CONECT CAQ 4 CAV NBC HAQ1 HAQ2 CONECT NBC 3 CAQ CAZ CBB CONECT CAZ 3 NBC CAT CAY CONECT CAT 3 CAZ OAB OAC CONECT OAB 2 CAT HOAB CONECT OAC 1 CAT CONECT CBB 3 NBC CAN CBA CONECT CAN 3 CBB CAM HAN CONECT CAM 3 CAN CAU HAM CONECT CAU 3 CAM CLAD CAP CONECT CLAD 1 CAU CONECT CAP 3 CAU CBA HAP CONECT CBA 3 CBB CAP CAY CONECT CAY 3 CAZ CBA SAS CONECT SAS 2 CAY CAX CONECT CAX 3 SAS CAK CAL CONECT CAK 3 CAX CAF HAK CONECT CAF 3 CAK CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAL HAG CONECT CAL 3 CAX CAG HAL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAO 1 CAO CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HOAB 1 OAB CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAL 1 CAL END HET SF2 47 HETSYN SF2 SF147 HETNAM SF2 5-CHLORO-1-(3-METHOXYBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2 HETNAM 2 SF2 -CARBOXYLIC ACID FORMUL SF2 C23 H18 Cl1 N1 O3 S1 RESIDUE SF3 7 CONECT FE1 3 S1 S2 S3 CONECT FE3 2 S1 S3 CONECT FE4 2 S2 S3 CONECT FE7 1 S2 CONECT S1 2 FE1 FE3 CONECT S2 3 FE1 FE4 FE7 CONECT S3 3 FE1 FE3 FE4 END HET SF3 7 HETNAM SF3 FE4-S3 CLUSTER FORMUL SF3 Fe4 S3 RESIDUE SF4 8 CONECT FE1 3 S2 S3 S4 CONECT FE2 3 S1 S3 S4 CONECT FE3 3 S1 S2 S4 CONECT FE4 3 S1 S2 S3 CONECT S1 3 FE2 FE3 FE4 CONECT S2 3 FE1 FE3 FE4 CONECT S3 3 FE1 FE2 FE4 CONECT S4 3 FE1 FE2 FE3 END HET SF4 8 HETNAM SF4 IRON/SULFUR CLUSTER FORMUL SF4 Fe4 S4 RESIDUE SF8 57 CONECT C1 3 C2 O17 O18 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 O19 C20 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 N6 O23 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 C24 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 N11 H10 H10A CONECT N11 3 C10 C12 HN11 CONECT C12 3 N11 C13 O27 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 C28 O29 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 O32 O33 CONECT O17 1 C1 CONECT O18 2 C1 HO18 CONECT O19 2 C3 HO19 CONECT C20 3 C3 O21 O22 CONECT O21 1 C20 CONECT O22 2 C20 HO22 CONECT O23 1 C5 CONECT C24 3 C7 O25 O26 CONECT O25 2 C24 HO25 CONECT O26 1 C24 CONECT O27 1 C12 CONECT C28 3 C14 O30 O31 CONECT O29 2 C14 HO29 CONECT O30 1 C28 CONECT O31 2 C28 HO31 CONECT O32 1 C16 CONECT O33 2 C16 HO33 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO18 1 O18 CONECT HO19 1 O19 CONECT HO22 1 O22 CONECT HO25 1 O25 CONECT HO29 1 O29 CONECT HO31 1 O31 CONECT HO33 1 O33 END HET SF8 57 HETSYN SF8 Staphyloferrin A HETNAM SF8 (2R)-2-(2-{[(1R)-1-carboxy-4-{[(3S)-3,4-dicarboxy-3-hyd HETNAM 2 SF8 roxybutanoyl]amino}butyl]amino}-2-oxoethyl)-2-hydroxybu HETNAM 3 SF8 tanedioic acid FORMUL SF8 C17 H24 N2 O14 RESIDUE SFA 169 CONECT O77 1 C41 CONECT C41 3 O77 C40 N42 CONECT C40 4 C41 C43 C39 H40 CONECT C43 4 C40 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT C39 4 C40 C38 H391 H392 CONECT N42 3 C41 C37 H42 CONECT C37 4 N42 O76 C38 C36 CONECT O76 2 C37 C33 CONECT C38 4 C39 C37 C45 H38 CONECT C45 4 C38 H451 H452 H453 CONECT C36 4 C37 C46 C35 H36 CONECT C46 4 C36 H461 H462 H463 CONECT C35 4 C36 O75 C34 H35 CONECT O75 2 C35 H75 CONECT C34 4 C35 C47 C33 H34 CONECT C47 4 C34 H471 H472 H473 CONECT C33 4 O76 C34 C32 H33 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 O74 C30 H31 CONECT O74 2 C31 H74 CONECT C30 4 C31 C48 C29 H30 CONECT C48 4 C30 H481 H482 H483 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C27 H281 H282 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C49 C23 CONECT C49 4 C24 H491 H492 H493 CONECT C23 4 C24 O65 C22 H23 CONECT O65 2 C23 C1 CONECT C22 4 C23 C21 H221 H222 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 4 C18 O73 C16 H17 CONECT O73 2 C17 H73 CONECT C16 4 C17 C50 C15 H16 CONECT C50 4 C16 H501 H502 H503 CONECT C15 4 C16 O72 C14 H15 CONECT O72 2 C15 H72 CONECT C14 4 C15 C51 C13 H14 CONECT C51 4 C14 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 C54 O71 CONECT C54 4 C53 H541 H542 H543 CONECT O71 1 C53 CONECT C13 3 C14 O70 N12 CONECT O70 1 C13 CONECT N12 3 C13 C11 H12 CONECT C11 4 N12 C55 C10 H11 CONECT C55 4 C11 C56 C57 H55 CONECT C56 4 C55 H561 H562 H563 CONECT C57 4 C55 H571 H572 H573 CONECT C10 3 C11 O69 N9 CONECT O69 1 C10 CONECT N9 3 C10 C8 HN9 CONECT C8 4 N9 C58 C7 H8 CONECT C58 4 C8 C59 H581 H582 CONECT C59 3 C58 C60 C64 CONECT C60 3 C59 C61 H60 CONECT C61 3 C60 O68 C62 CONECT O68 2 C61 H68 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C59 C63 H64 CONECT C7 3 C8 O67 N6 CONECT O67 1 C7 CONECT N6 3 C7 N65 C5 CONECT N65 3 N6 C2 H65 CONECT C5 4 N6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42A CONECT C3 4 C4 C2 H31A H32 CONECT C2 4 N65 C3 C1 H2 CONECT C1 3 O65 C2 O66 CONECT O66 1 C1 CONECT H40 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H42 1 N42 CONECT H38 1 C38 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H36 1 C36 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H35 1 C35 CONECT H75 1 O75 CONECT H34 1 C34 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H33 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H74 1 O74 CONECT H30 1 C30 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H73 1 O73 CONECT H16 1 C16 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H15 1 C15 CONECT H72 1 O72 CONECT H14 1 C14 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H12 1 N12 CONECT H11 1 C11 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H60 1 C60 CONECT H68 1 O68 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 N65 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 END HET SFA 169 HETSYN SFA (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-{(1E,3E,7S,8S HETSYN 2 SFA )-9-[(2S,3R,4S,5S,6R,9S,11S)-9-ETHYL-4-HYDROXY-3,5,11-T HETSYN 3 SFA RIMETHYL-8-OXO-1-OXA-7-AZASPIRO[5.5]UNDEC-2-YL]-8-HYDRO HETSYN 4 SFA XY-1,7-DIMETHYLNONA-1,3-DIENYL}-10,12-DIHYDROXY-3-(3-HY HETSYN 5 SFA DROXYBENZYL)-6-ISOPROPYL-11-METHYL-9-(3-OXOBUTYL)-19-OX HETSYN 6 SFA A-1,4,7,25-TETRAAZABICYCLO[19.3.1]PENTACOSA-13,15-DIENE HETSYN 7 SFA -2,5,8,20-TETRONE HETNAM SFA SANGLIFEHRIN A FORMUL SFA C60 H91 N5 O13 RESIDUE SFB 64 CONECT N1A 2 C2A C6A CONECT C1B 4 C2B O4B N9A H1B CONECT C1C 4 N1D C2C O4C H1C CONECT N1D 3 C1C C2D C6D CONECT C1S 4 C3C SAS H1S H1SA CONECT O1S 1 SAS CONECT C2A 3 N1A N3A H2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C2D 3 N1D O2D N3D CONECT O2D 1 C2D CONECT O2S 1 SAS CONECT N3A 2 C2A C4A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C3C 4 C1S C2C C4C H3C CONECT N3D 3 C2D C4D HN3D CONECT N3S 3 C5B SAS HN3S CONECT C4A 3 N3A C5A N9A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1C C4C CONECT C4D 3 N3D O4D C5D CONECT O4D 1 C4D CONECT C5A 3 C4A C6A N7A CONECT C5B 3 N3S C4B O5B CONECT O5B 1 C5B CONECT C5C 4 C4C O5C H5C H5CA CONECT O5C 2 C5C HO5C CONECT C5D 3 C4D C6D H5D CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C6D 3 N1D C5D H6D CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C1B C4A C8A CONECT SAS 4 C1S O1S O2S N3S CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H1S 1 C1S CONECT H1SA 1 C1S CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H3C 1 C3C CONECT HN3D 1 N3D CONECT HN3S 1 N3S CONECT H4B 1 C4B CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT HO5C 1 O5C CONECT H5D 1 C5D CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6D 1 C6D CONECT H8A 1 C8A END HET SFB 64 HETNAM SFB (2S,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-N-[[(2S,3S,4R,5R)-5 HETNAM 2 SFB -(2,4-DIOXOPYRIMIDIN-1-YL)-4-HYDROXY-2-(HYDROXYMETHYL)O HETNAM 3 SFB XOLAN-3-YL]METHYLSULFONYL]-3,4-DIHYDROXY-OXOLANE-2-CARB HETNAM 4 SFB OXAMIDE FORMUL SFB C20 H24 N8 O11 S1 RESIDUE SFC 115 CONECT O7A 2 P3B HO7 CONECT P3B 4 O7A O9A O8A O3B CONECT O9A 1 P3B CONECT O8A 2 P3B HO8 CONECT O3B 2 P3B C3B CONECT C3B 4 O3B C2B C4B H3' CONECT C2B 4 C3B O2B C1B H2' CONECT O2B 2 C2B H7 CONECT C1B 4 C2B N9A O4B H1' CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN61 HN62 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H11 CONECT N3A 2 C4A C2A CONECT N7A 3 C5A C8A HN7 CONECT C8A 3 N9A N7A H9 CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A HO1 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A HO4 CONECT O5A 1 P2A CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP H41 H42 CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP H11X H12 H13 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP OAP C9P H1 CONECT OAP 2 CAP H3 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C1 CONECT C1 3 S1P O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C13 C3 H2 CONECT C13 4 C2 H131 H132 H133 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C8 H4 CONECT C8 3 C4 C7 H8 CONECT C7 3 C8 C6 C9 CONECT C6 3 C7 C5 H6 CONECT C5 3 C3 C6 H5 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C12 C11 H10 CONECT C12 4 C10 H121 H122 H123 CONECT C11 4 C10 H111 H112 H113 CONECT HO7 1 O7A CONECT HO8 1 O8A CONECT H3' 1 C3B CONECT H2' 1 C2B CONECT H7 1 O2B CONECT H1' 1 C1B CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H11 1 C2A CONECT HN7 1 N7A CONECT H9 1 C8A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO1 1 O1A CONECT HO4 1 O4A CONECT H41 1 CCP CONECT H42 1 CCP CONECT H11X 1 CDP CONECT H12 1 CDP CONECT H13 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H1 1 CAP CONECT H3 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H2 1 C2 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET SFC 115 HETSYN SFC [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-[4-(2-METHYL HETSYN 2 SFC PROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLC HETSYN 3 SFC ARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSP HETSYN 4 SFC HORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLA HETSYN 5 SFC N-3-YL]OXYPHOSPHONIC ACID HETNAM SFC (S)-IBUPROFENOYL-COENZYME A FORMUL SFC C34 H53 N7 O17 P3 S1 1+ RESIDUE SFD 92 CONECT O2 2 S HO2 CONECT C4A 3 N9A N3A C5M CONECT N10 3 C0F C9F C1R CONECT C0F 3 N10 N1F C5F CONECT N1F 2 C0F C2F CONECT C2F 3 N1F O2F N3F CONECT O2F 1 C2F CONECT N3F 3 C2F C4F H3F CONECT C4F 3 N3F O4F C5F CONECT O4F 1 C4F CONECT C5F 4 C0F C4F N5F H5F CONECT N5F 3 C5F C6F S CONECT C6F 3 N5F C9F CBF CONECT C9F 3 N10 C6F C1F CONECT C1F 3 C9F C8F H1F CONECT C8F 3 C1F C3F C7F CONECT C3F 4 C8F H3F1 H3F2 H3F3 CONECT C7F 3 C8F CBF CAF CONECT CBF 3 C6F C7F HBF CONECT CAF 4 C7F HAF1 HAF2 HAF3 CONECT C1R 4 N10 C2R H1R1 H1R2 CONECT C2R 4 C1R O2R C3R H2R CONECT O2R 2 C2R H1 CONECT C3R 4 C2R O3R C4R H3R CONECT O3R 2 C3R H2 CONECT C4R 4 C3R O4R C5R H4R CONECT O4R 2 C4R H3 CONECT C5R 4 C4R O5R H5R1 H5R2 CONECT O5R 2 C5R PF CONECT PF 4 O5R OP1 OP2 OP CONECT OP1 2 PF HP1 CONECT OP2 1 PF CONECT OP 2 PF PA CONECT PA 4 OP OP3 OP4 O0R CONECT OP3 2 PA HP3 CONECT OP4 1 PA CONECT O0R 2 PA C0R CONECT C0R 4 O0R C9R H0R1 H0R2 CONECT C9R 4 C0R O9R C8R H9R CONECT O9R 2 C9R C6R CONECT C6R 4 O9R N9A C7R H6R CONECT N9A 3 C4A C6R C8A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N9 C5M CONECT N9 3 C6A HN91 HN92 CONECT C5M 3 C4A C6A N7A CONECT N7A 2 C5M C8A CONECT C8A 3 N9A N7A H8A CONECT C7R 4 C6R O7R C8R H7R CONECT O7R 2 C7R H4 CONECT C8R 4 C9R C7R O8R H8R CONECT O8R 2 C8R H5 CONECT S 4 O2 N5F O1 O3 CONECT O1 1 S CONECT O3 1 S CONECT HO2 1 O2 CONECT H3F 1 N3F CONECT H5F 1 C5F CONECT H1F 1 C1F CONECT H3F1 1 C3F CONECT H3F2 1 C3F CONECT H3F3 1 C3F CONECT HBF 1 CBF CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT H1R1 1 C1R CONECT H1R2 1 C1R CONECT H2R 1 C2R CONECT H1 1 O2R CONECT H3R 1 C3R CONECT H2 1 O3R CONECT H4R 1 C4R CONECT H3 1 O4R CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT HP1 1 OP1 CONECT HP3 1 OP3 CONECT H0R1 1 C0R CONECT H0R2 1 C0R CONECT H9R 1 C9R CONECT H6R 1 C6R CONECT H2A 1 C2A CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H8A 1 C8A CONECT H7R 1 C7R CONECT H4 1 O7R CONECT H8R 1 C8R CONECT H5 1 O8R END HET SFD 92 HETSYN SFD N5-SULFONO FLAVIN-ADENINE DINUCLEOTIDE HETNAM SFD (S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-AMI HETNAM 2 SFD NO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)ME HETNAM 3 SFD THOXY)(HYDROXY)PHOSPHORYLOXY)(HYDROXY)PHOSPHORYLOXY)-2, HETNAM 4 SFD 3,4-TRIHYDROXYPENTYL)-7,8-DIMETHYL-2,4-DIOXO-2,3,4,4A-T HETNAM 5 SFD ETRAHYDROBENZO[G]PTERIDINE-5(10H)-SULFONIC ACID FORMUL SFD C27 H35 N9 O18 P2 S1 RESIDUE SFE 23 CONECT N 3 CB HN1 HN2 CONECT O 1 C CONECT OXT 2 C HXT CONECT CZ 3 CE2 CE1 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CE1 3 CZ CD1 HE1 CONECT CD2 3 CE2 CG HD2 CONECT CD1 3 CE1 CG HD1 CONECT CA 4 C CB HA1C HA2C CONECT C 3 O OXT CA CONECT CG 3 CD2 CD1 CB CONECT CB 4 N CA CG HB CONECT HN1 1 N CONECT HN2 1 N CONECT HB 1 CB CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ END HET SFE 23 HETSYN SFE S-BETA-PHENYLALANINE HETNAM SFE (3S)-3-amino-3-phenylpropanoic acid FORMUL SFE C9 H11 N1 O2 RESIDUE SFF 41 CONECT C15 4 C16 C14 H1 H2 CONECT C16 4 C15 C17 H3 H4 CONECT C17 4 C16 C18 H5 H6 CONECT C18 4 C17 C19 H7 H8 CONECT C19 4 C18 C14 H9 H10 CONECT C14 4 C15 C19 N13 H11 CONECT N13 3 C14 C8 H12 CONECT C8 3 N13 O7 N9 CONECT O7 2 C8 C3 CONECT C3 4 O7 C2 C4 H13 CONECT C2 4 C3 C1 H14 H15 CONECT C1 4 C2 C6 H16 H17 CONECT C6 4 C1 C5 H18 H19 CONECT C5 4 C6 C4 H20 H21 CONECT C4 4 C3 C5 S10 H22 CONECT S10 4 C4 O11 O12 N9 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N9 2 C8 S10 CONECT H1 1 C15 CONECT H2 1 C15 CONECT H3 1 C16 CONECT H4 1 C16 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C14 CONECT H12 1 N13 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C5 CONECT H21 1 C5 CONECT H22 1 C4 END HET SFF 41 HETNAM SFF (4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-be HETNAM 2 SFF nzoxathiazin-3-amine 1,1-dioxide FORMUL SFF C13 H22 N2 O3 S1 RESIDUE SFG 50 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE C5' HD CONECT NE 3 CD HNE1 HNE2 CONECT C5' 4 CD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD 1 CD CONECT HNE1 1 NE CONECT HNE2 1 NE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SFG 50 HETSYN SFG ADENOSYL-ORNITHINE HETNAM SFG SINEFUNGIN FORMUL SFG C15 H23 N7 O5 RESIDUE SFI 41 CONECT F 1 C11 CONECT S 2 C19 C20 CONECT C1 3 C2 C3 C6 CONECT O1 2 C14 HO1 CONECT C2 3 C1 C4 C7 CONECT O2 1 C14 CONECT C3 3 C1 C5 C10 CONECT C4 3 C2 C5 C8 CONECT C5 3 C3 C4 C9 CONECT C6 4 C1 C14 H6 H6A CONECT C7 3 C2 C11 H7 CONECT C8 3 C4 C12 H8 CONECT C9 3 C5 C13 H9 CONECT C10 4 C3 H10 H10A H10B CONECT C11 3 F C7 C12 CONECT C12 3 C8 C11 H12 CONECT C13 3 C9 C15 C16 CONECT C14 3 O1 O2 C6 CONECT C15 3 C13 C17 H15 CONECT C16 3 C13 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C19 H18 CONECT C19 3 S C17 C18 CONECT C20 4 S H20 H20A H20B CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET SFI 41 HETSYN SFI sulindac sulfide HETNAM SFI 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl HETNAM 2 SFI )methylidene]inden-1-yl]ethanoic acid FORMUL SFI C20 H17 F1 O2 S1 RESIDUE SFK 40 CONECT CAR 4 CAQ H1 H2 H3 CONECT CAQ 4 CAR CAS CAP H4 CONECT CAS 4 CAQ H5 H6 H7 CONECT CAP 4 CAQ CAO H8 H9 CONECT CAO 4 CAP CAM H10 H11 CONECT CAM 3 CAO OAN N CONECT OAN 1 CAM CONECT N 3 CAM CA H12 CONECT CA 4 N C CB H13 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H14 CONECT CB 4 CA CG H15 H16 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H17 CONECT CE1 3 CD1 CZ H18 CONECT CZ 3 CE1 CE2 H19 CONECT CE2 3 CZ CD2 H20 CONECT CD2 3 CG CE2 H21 CONECT H1 1 CAR CONECT H2 1 CAR CONECT H3 1 CAR CONECT H4 1 CAQ CONECT H5 1 CAS CONECT H6 1 CAS CONECT H7 1 CAS CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 N CONECT H13 1 CA CONECT H14 1 OXT CONECT H15 1 CB CONECT H16 1 CB CONECT H17 1 CD1 CONECT H18 1 CE1 CONECT H19 1 CZ CONECT H20 1 CE2 CONECT H21 1 CD2 END HET SFK 40 HETNAM SFK N-(4-methylpentanoyl)-L-phenylalanine FORMUL SFK C15 H21 N1 O3 RESIDUE SFL 5 CONECT SC 4 F1 F2 F3 F4 CONECT F1 1 SC CONECT F2 1 SC CONECT F3 1 SC CONECT F4 1 SC END HET SFL 5 HETNAM SFL SCANDIUM TETRAFLOURIDE FORMUL SFL F4 Sc1 1- RESIDUE SFM 109 CONECT C54 4 C53 H541 H542 H543 CONECT C53 3 C54 O71 C52 CONECT O71 1 C53 CONECT C52 4 C53 C51 H521 H522 CONECT C51 4 C52 C14 H511 H512 CONECT C14 4 C51 C13 C15 H14 CONECT C13 3 C14 O70 N12 CONECT O70 1 C13 CONECT N12 3 C13 C11 H12 CONECT C11 4 N12 C55 C10 H11 CONECT C55 4 C11 C56 C57 H55 CONECT C56 4 C55 H561 H562 H563 CONECT C57 4 C55 H571 H572 H573 CONECT C10 3 C11 N9 O69 CONECT N9 3 C10 C8 HN9 CONECT C8 4 N9 C58 C7 H8 CONECT C58 4 C8 C59 H581 H582 CONECT C59 3 C58 C64 C60 CONECT C64 3 C59 C63 H64 CONECT C63 3 C64 C62 H63 CONECT C62 3 C63 C61 H62 CONECT C61 3 C62 O68 C60 CONECT O68 2 C61 H68 CONECT C60 3 C59 C61 H60 CONECT C7 3 C8 O67 N6 CONECT O67 1 C7 CONECT N6 3 C7 C5 N65 CONECT C5 4 N6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 N65 C1 H2 CONECT N65 3 N6 C2 H65 CONECT C1 3 C2 O66 O65 CONECT O66 1 C1 CONECT O65 2 C1 C23 CONECT C23 4 O65 C22 C24 H23 CONECT C22 4 C23 C21 H221 H222 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 4 C18 O73 C16 H17 CONECT O73 2 C17 H73 CONECT C16 4 C17 C50 C15 H16 CONECT C50 4 C16 H501 H502 H503 CONECT C15 4 C14 C16 O72 H15 CONECT O72 2 C15 H72 CONECT C24 3 C23 C49 C25 CONECT C49 4 C24 H491 H492 H493 CONECT C25 3 C24 C26 H25 CONECT C26 4 C25 O78 H261 H262 CONECT O78 2 C26 H78 CONECT O69 1 C10 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H14 1 C14 CONECT H12 1 N12 CONECT H11 1 C11 CONECT H55 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H64 1 C64 CONECT H63 1 C63 CONECT H62 1 C62 CONECT H68 1 O68 CONECT H60 1 C60 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H65 1 N65 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H73 1 O73 CONECT H16 1 C16 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H15 1 C15 CONECT H72 1 O72 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H78 1 O78 END HET SFM 109 HETSYN SFM ANALOGUE OF MACROLIDE FROM DEGRADED SANGLIFEHRIN A HETNAM SFM (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROX HETNAM 2 SFM Y-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPEN HETNAM 3 SFM YL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7, HETNAM 4 SFM 25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8, HETNAM 5 SFM 20-TETRAONE FORMUL SFM C39 H56 N4 O10 RESIDUE SFN 5 CONECT S 4 O1 O2 O3 HS1 CONECT O1 1 S CONECT O2 1 S CONECT O3 1 S CONECT HS1 1 S END HET SFN 5 HETNAM SFN SULFONATE GROUP FORMUL SFN H1 O3 S1 1- RESIDUE SFO 7 CONECT S 4 O1 O2 O3 HS1 CONECT O1 1 S CONECT O2 2 S HO2 CONECT O3 2 S HO3 CONECT HO3 1 O3 CONECT HS1 1 S CONECT HO2 1 O2 END HET SFO 7 HETNAM SFO SULFONIC ACID FORMUL SFO H3 O3 S1 RESIDUE SFP 98 CONECT C1 3 C2 C2C H1 CONECT C2 3 C1 C2A H2 CONECT C2A 3 C2 N2B CA CONECT N2B 3 C2A C2C H2B CONECT C2C 3 C1 N2B CD CONECT CA 3 C2A C4C C28 CONECT C4C 3 CA C3 N4B CONECT C3 3 C4C C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 N4B CB CONECT N4B 2 C4C C4A CONECT CB 3 C4A C6C C20 CONECT C6C 3 CB C5 N6B CONECT C5 3 C6C C6 H5 CONECT C6 3 C5 C6A H6 CONECT C6A 3 C6 N6B CC CONECT N6B 3 C6C C6A H6B CONECT CC 3 C6A C8C C12 CONECT C8C 3 CC C7 N8B CONECT C7 3 C8C C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C8 N8B CD CONECT N8B 2 C8C C8A CONECT CD 3 C2C C8A C24 CONECT C9 3 C10 C14 S1 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 C12 H15 CONECT C12 3 CC C11 C13 CONECT C13 3 C12 C14 H9 CONECT C14 3 C9 C13 H14 CONECT C15 3 C16 C20 H17 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 S2 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 CB C15 C19 CONECT C21 3 C22 C26 S3 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 CD C23 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C28 C32 H27 CONECT C28 3 CA C27 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 S4 CONECT C32 3 C27 C31 H32 CONECT S1 4 C9 O2 O3 O4 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT O4 2 S1 HO4 CONECT S2 4 C17 O5 O6 O7 CONECT O5 1 S2 CONECT O6 2 S2 HO6 CONECT O7 2 S2 HO7 CONECT S3 4 C21 O8 O9 O10 CONECT O8 1 S3 CONECT O9 2 S3 HO9 CONECT O10 2 S3 H10 CONECT S4 4 C31 O11 O12 O13 CONECT O11 2 S4 H11 CONECT O12 1 S4 CONECT O13 2 S4 H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2B 1 N2B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6B 1 N6B CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C10 CONECT H15 1 C11 CONECT H9 1 C13 CONECT H14 1 C14 CONECT H17 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT HO9 1 O9 CONECT H10 1 O10 CONECT H11 1 O11 CONECT H13 1 O13 END HET SFP 98 HETNAM SFP 5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H-PORPHIN HETNAM 2 SFP E FORMUL SFP C44 H34 N4 O12 S4 4- RESIDUE SFR 37 CONECT O72 2 C7 HO72 CONECT C7 3 O72 C6 O71 CONECT C6 4 C7 C5 C61 H6 CONECT N4 3 C5 C3 HN4 CONECT C5 4 C6 N4 S1 H5 CONECT C3 3 N4 C2 C31 CONECT C2 3 C3 S1 C14 CONECT S1 2 C5 C2 CONECT C31 3 C3 O32 O31 CONECT O71 1 C7 CONECT C61 4 C6 O62 C62 H61 CONECT O62 2 C61 HO62 CONECT C62 4 C61 H62 H62A H62B CONECT C14 4 C2 C15 O18 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 O18 H17 H17A CONECT O18 2 C14 C17 CONECT O32 1 C31 CONECT O31 2 C31 HO31 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H61 1 C61 CONECT HO62 1 O62 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H62B 1 C62 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO72 1 O72 CONECT HO31 1 O31 END HET SFR 37 HETNAM SFR (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-tetr HETNAM 2 SFR ahydrofuran-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic HETNAM 3 SFR acid FORMUL SFR C12 H17 N1 O6 S1 RESIDUE SFT 155 CONECT C42 4 C32 H2'1 H2'2 H2'3 CONECT C32 4 C42 C22 H2A1 H2A2 CONECT C22 4 C32 CCA H2B1 H2B2 CONECT CCA 4 C22 C02 H2C1 H2C2 CONECT C02 4 CCA C91 H2D1 H2D2 CONECT C91 4 C02 C81 H1'1 H1'2 CONECT C81 4 C91 C71 H1A1 H1A2 CONECT C71 4 C81 C61 H1B1 H1B2 CONECT C61 4 C71 C51 H1C1 H1C2 CONECT C51 4 C61 C41 H1D1 H1D2 CONECT C41 4 C51 C31 H1E1 H1E2 CONECT C31 4 C41 C21 H1F1 H1F2 CONECT C21 4 C31 CBA H1G1 H1G2 CONECT CBA 4 C21 C01 H1H1 H1H2 CONECT C01 4 CBA C9' H1I1 H1I2 CONECT C9' 4 C01 C8' H9'1 H9'2 CONECT C8' 4 C9' C7' H8'1 H8'2 CONECT C7' 4 C8' C6' H7'1 H7'2 CONECT C6' 4 C7' C5' H6'1 H6'2 CONECT C5' 4 C6' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' H4'1 H4'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HA CONECT C1' 3 C2' O1' N1 CONECT O1' 1 C1' CONECT N1 3 C1' C2 H1 CONECT C2 4 N1 C1 C3 H2 CONECT C1 4 C2 O1 HA1 HB2 CONECT O1 2 C1 C1B CONECT C1B 4 O1 C2B O5' H1' CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HB CONECT O5' 2 C1B C5B CONECT C5B 4 O5' C6B C4B H5' CONECT C6B 4 C5B O6' H6A1 H6A2 CONECT O6' 2 C6B H6' CONECT C4B 4 C5B O4' C3B H4' CONECT O4' 2 C4B HC CONECT C3B 4 C2B C4B O3' H3' CONECT O3' 2 C3B S CONECT S 4 O3' O3S O1S O2S CONECT O3S 1 S CONECT O1S 2 S H1S CONECT O2S 1 S CONECT C3 4 C2 O2 C4 H3 CONECT O2 2 C3 HD CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H2'1 1 C42 CONECT H2'2 1 C42 CONECT H2'3 1 C42 CONECT H2A1 1 C32 CONECT H2A2 1 C32 CONECT H2B1 1 C22 CONECT H2B2 1 C22 CONECT H2C1 1 CCA CONECT H2C2 1 CCA CONECT H2D1 1 C02 CONECT H2D2 1 C02 CONECT H1'1 1 C91 CONECT H1'2 1 C91 CONECT H1A1 1 C81 CONECT H1A2 1 C81 CONECT H1B1 1 C71 CONECT H1B2 1 C71 CONECT H1C1 1 C61 CONECT H1C2 1 C61 CONECT H1D1 1 C51 CONECT H1D2 1 C51 CONECT H1E1 1 C41 CONECT H1E2 1 C41 CONECT H1F1 1 C31 CONECT H1F2 1 C31 CONECT H1G1 1 C21 CONECT H1G2 1 C21 CONECT H1H1 1 CBA CONECT H1H2 1 CBA CONECT H1I1 1 C01 CONECT H1I2 1 C01 CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H1 1 N1 CONECT H2 1 C2 CONECT HA1 1 C1 CONECT HB2 1 C1 CONECT H1' 1 C1B CONECT H2B 1 C2B CONECT HB 1 O2B CONECT H5' 1 C5B CONECT H6A1 1 C6B CONECT H6A2 1 C6B CONECT H6' 1 O6' CONECT H4' 1 C4B CONECT HC 1 O4' CONECT H3' 1 C3B CONECT H1S 1 O1S CONECT H3 1 C3 CONECT HD 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SFT 155 HETSYN SFT SULFATIDE HETNAM SFT SULFOGALACTOCERAMIDE FORMUL SFT C48 H93 N1 O12 S1 RESIDUE SFU 26 CONECT C1 4 C2 O5 SE H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61C H62C H63C CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT CM 4 SE HM1 HM2 HM3 CONECT SE 2 C1 CM CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET SFU 26 HETSYN SFU METHYL 1-SELENO-ALPHA-L-FUCOPYRANOSIDE HETNAM SFU METHYL 6-DEOXY-1-SELENO-ALPHA-L-GALACTOPYRANOSIDE FORMUL SFU C7 H14 O4 Se1 RESIDUE SFX 40 CONECT F15 1 C12 CONECT C12 4 F15 F13 F14 C9 CONECT F13 1 C12 CONECT F14 1 C12 CONECT C9 3 C12 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C11 O5 CONECT C11 3 C6 C10 H11 CONECT C10 3 C9 C11 H10 CONECT O5 2 C6 C3 CONECT C3 4 O5 C2 C16 H3 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 N4 H1 H1A CONECT N4 3 C1 C22 H171 CONECT C22 4 N4 H22 H22A H181 CONECT C16 3 C3 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H171 1 N4 CONECT H181 1 C22 END HET SFX 40 HETSYN SFX Fluoxetine HETNAM SFX (3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]pr HETNAM 2 SFX opan-1-amine FORMUL SFX C17 H18 F3 N1 O1 RESIDUE SFY 28 CONECT OAB 1 SAQ CONECT SAQ 4 OAB OAC CAP NAM CONECT OAC 1 SAQ CONECT CAP 3 SAQ CAJ CAK CONECT CAJ 3 CAP CAH H1 CONECT CAH 3 CAJ CAN H2 CONECT CAN 3 CAH NAA CAI CONECT NAA 3 CAN H3 H4 CONECT CAI 3 CAN CAK H5 CONECT CAK 3 CAP CAI H6 CONECT NAM 3 SAQ CAO H7 CONECT CAO 3 NAM CAG NAL CONECT CAG 3 CAO CAE H8 CONECT CAE 3 CAG CAD H9 CONECT CAD 3 CAE CAF H10 CONECT CAF 3 CAD NAL H11 CONECT NAL 2 CAO CAF CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 NAA CONECT H4 1 NAA CONECT H5 1 CAI CONECT H6 1 CAK CONECT H7 1 NAM CONECT H8 1 CAG CONECT H9 1 CAE CONECT H10 1 CAD CONECT H11 1 CAF END HET SFY 28 HETSYN SFY Sulfapyridine HETNAM SFY 4-amino-N-(pyridin-2-yl)benzenesulfonamide FORMUL SFY C11 H11 N3 O2 S1 RESIDUE SG1 30 CONECT S1 4 C2 N17 O18 O19 CONECT C2 3 S1 C3 C16 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 N6 C12 CONECT N6 3 C5 C7 C11 CONECT C7 3 N6 O8 C9 CONECT O8 1 C7 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 N6 C10 H111 H112 CONECT C12 3 C5 N13 C16 CONECT N13 3 C12 O14 O15 CONECT O14 1 N13 CONECT O15 1 N13 CONECT C16 3 C2 C12 H161 CONECT N17 3 S1 H171 H172 CONECT O18 1 S1 CONECT O19 1 S1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H161 1 C16 CONECT H171 1 N17 CONECT H172 1 N17 END HET SG1 30 HETNAM SG1 3-NITRO-4-(2-OXO-PYRROLIDIN-1-YL)-BENZENESULFONAMIDE FORMUL SG1 C10 H11 N3 O5 S1 RESIDUE SG2 23 CONECT S1 4 C2 N12 O13 O14 CONECT C2 3 S1 C3 C11 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 N C10 CONECT N 3 C5 C6 S7 CONECT C6 4 N H61 H62 H63 CONECT S7 2 N C8 CONECT C8 3 S7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C5 C8 C11 CONECT C11 3 C2 C10 H111 CONECT N12 3 S1 H121 H122 CONECT O13 1 S1 CONECT O14 1 S1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H111 1 C11 CONECT H121 1 N12 CONECT H122 1 N12 END HET SG2 23 HETNAM SG2 1-METHYL-3-OXO-1,3-DIHYDRO-BENZO[C]ISOTHIAZOLE-5-SULFON HETNAM 2 SG2 IC ACID AMIDE FORMUL SG2 C8 H8 N2 O3 S2 RESIDUE SG3 25 CONECT O3 2 P H3 CONECT P 4 O3 O4 O2 C5 CONECT O4 2 P H4 CONECT O2 1 P CONECT C5 3 P C6 H5C2 CONECT C6 3 C5 C7 H6C2 CONECT C7 4 C6 O13 C8 H7 CONECT O13 2 C7 H13 CONECT C8 4 C7 C12 F11 C9 CONECT C12 4 C8 H121 H122 H123 CONECT F11 1 C8 CONECT C9 4 C8 O10 H9C1 H9C2 CONECT O10 2 C9 H10 CONECT H3 1 O3 CONECT H4 1 O4 CONECT H5C2 1 C5 CONECT H6C2 1 C6 CONECT H7 1 C7 CONECT H13 1 O13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 O10 END HET SG3 25 HETNAM SG3 [(1E,3R,4S)-4-FLUORO-3,5-DIHYDROXY-4-METHYLPENT-1-EN-1- HETNAM 2 SG3 YL]PHOSPHONIC ACID FORMUL SG3 C6 H12 F1 O5 P1 RESIDUE SG4 39 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CAY CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CAX CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 SAI CONECT OAB 1 SAI CONECT NAH 3 SAI HNAH HNAA CONECT SAI 4 O6 OAB NAH OAQ CONECT OAQ 1 SAI CONECT OAW 1 CAX CONECT CAX 3 O4 OAW CBA CONECT CAY 3 O3 OAZ CBB CONECT OAZ 1 CAY CONECT CBA 4 CAX HBA HBAA HBAB CONECT CBB 4 CAY HBB HBBA HBBB CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HNAH 1 NAH CONECT HNAA 1 NAH CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB END HET SG4 39 HETNAM SG4 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucopyranose FORMUL SG4 C10 H17 N1 O10 S1 RESIDUE SG5 53 CONECT C1 4 O5 C2 O1A H1 CONECT O5 2 C1 C5 CONECT C2 4 C1 C3 O2A H2 CONECT C3 4 C2 C4 O3A H3 CONECT C4 4 C3 C5 O4A H4 CONECT C5 4 O5 C4 C5A H5 CONECT O1A 2 C1 HO1A CONECT O2A 2 C2 C2B CONECT C2B 3 O2A O2C C2D CONECT O2C 1 C2B CONECT C2D 4 C2B C2E H2D H2DA CONECT C2E 4 C2D H2E H2EA H2EB CONECT O3A 2 C3 C3B CONECT C3B 3 O3A O3C C3D CONECT O3C 1 C3B CONECT C3D 4 C3B C3E H3D H3DA CONECT C3E 4 C3D H3E H3EA H3EB CONECT O4A 2 C4 C4B CONECT C4B 3 O4A O4C C4D CONECT O4C 1 C4B CONECT C4D 4 C4B C4E H4D H4DA CONECT C4E 4 C4D H4E H4EA H4EB CONECT C5A 4 C5 O5B H5A H5AA CONECT O5B 2 C5A S5C CONECT S5C 4 O5B O5D O5E N5F CONECT O5D 1 S5C CONECT O5E 1 S5C CONECT N5F 3 S5C HN5F HN5A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1A 1 O1A CONECT H2D 1 C2D CONECT H2DA 1 C2D CONECT H2E 1 C2E CONECT H2EA 1 C2E CONECT H2EB 1 C2E CONECT H3D 1 C3D CONECT H3DA 1 C3D CONECT H3E 1 C3E CONECT H3EA 1 C3E CONECT H3EB 1 C3E CONECT H4D 1 C4D CONECT H4DA 1 C4D CONECT H4E 1 C4E CONECT H4EA 1 C4E CONECT H4EB 1 C4E CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HN5F 1 N5F CONECT HN5A 1 N5F END HET SG5 53 HETNAM SG5 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucopyrano HETNAM 2 SG5 se FORMUL SG5 C15 H25 N1 O11 S1 RESIDUE SG6 34 CONECT C1 4 O5 C2 O1A H1 CONECT O5 2 C1 C5 CONECT C2 4 C1 C3 O2A H2 CONECT C3 4 C2 C4 O3A H3 CONECT C4 4 C3 C5 O4A H4 CONECT C5 4 O5 C4 C5A H5 CONECT O1A 2 C1 HO1A CONECT O2A 2 C2 HO2A CONECT O3A 2 C3 HO3A CONECT O4A 2 C4 C4C CONECT C4B 4 C4C H4B H4BA H4BB CONECT C4C 3 O4A C4B O4D CONECT O4D 1 C4C CONECT C5A 4 C5 O5B H5A H5AA CONECT O5B 2 C5A S5C CONECT S5C 4 O5B O5D O5E N5F CONECT O5D 1 S5C CONECT O5E 1 S5C CONECT N5F 3 S5C HN5F HN5A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1A 1 O1A CONECT HO2A 1 O2A CONECT HO3A 1 O3A CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H4BB 1 C4B CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HN5F 1 N5F CONECT HN5A 1 N5F END HET SG6 34 HETNAM SG6 4-O-acetyl-6-O-sulfamoyl-alpha-D-galactopyranose FORMUL SG6 C8 H15 N1 O9 S1 RESIDUE SG7 39 CONECT C1 4 O5 C2 O1A H1 CONECT O5 2 C1 C5 CONECT C2 4 C1 C3 O2A H2 CONECT C3 4 C2 C4 O3A H3 CONECT C4 4 C3 C5 O4A H4 CONECT C5 4 O5 C4 C5A H5 CONECT O1A 2 C1 HO1A CONECT O2A 2 C2 HO2A CONECT O3A 2 C3 C3B CONECT C3B 3 O3A C3C O3D CONECT C3C 4 C3B H3C H3CA H3CB CONECT O3D 1 C3B CONECT O4A 2 C4 C4C CONECT C4B 4 C4C H4B H4BA H4BB CONECT C4C 3 O4A C4B O4D CONECT O4D 1 C4C CONECT C5A 4 C5 O5B H5A H5AA CONECT O5B 2 C5A S5C CONECT S5C 4 O5B O5D O5E N5F CONECT O5D 1 S5C CONECT O5E 1 S5C CONECT N5F 3 S5C HN5F HN5A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1A 1 O1A CONECT HO2A 1 O2A CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H3CB 1 C3C CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H4BB 1 C4B CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HN5F 1 N5F CONECT HN5A 1 N5F END HET SG7 39 HETNAM SG7 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannopyranose FORMUL SG7 C10 H17 N1 O10 S1 RESIDUE SG8 62 CONECT C4 3 C3 F1 C5 CONECT C3 3 C4 C2 H1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 F2 C6 CONECT O1 1 C9 CONECT CL1 1 C8 CONECT F1 1 C4 CONECT S1 2 C5 C7 CONECT N1 3 C10 C11 C9 CONECT C10 4 N1 C12 H3 H4 CONECT C11 4 N1 C18 C22 H5 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C14 C16 H8 CONECT C16 3 C15 C17 C28 CONECT C17 3 C12 C16 H9 CONECT C18 4 C11 C19 H10 H11 CONECT C19 4 C18 C20 H12 H13 CONECT F2 1 C1 CONECT N2 3 C20 C23 H14 CONECT C20 4 C19 N2 C21 H16 CONECT C21 4 C20 C22 H17 H18 CONECT C22 4 C11 C21 H19 H20 CONECT C23 4 N2 H21 H22 H23 CONECT C24 3 C25 C28 H24 CONECT C25 3 C24 N3 H25 CONECT C26 3 C27 N3 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C16 C24 C27 CONECT N3 2 C25 C26 CONECT C5 3 C4 S1 C6 CONECT C6 3 C1 C5 C8 CONECT C7 3 S1 C8 C9 CONECT C8 3 CL1 C6 C7 CONECT C9 3 O1 N1 C7 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 N2 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET SG8 62 HETNAM SG8 3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexy HETNAM 2 SG8 l]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carbox HETNAM 3 SG8 amide FORMUL SG8 C28 H26 Cl1 F2 N3 O1 S1 RESIDUE SGA 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 S CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT S 4 O3 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S HOS3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HOS3 1 O3S END HET SGA 28 HETNAM SGA O3-SULFONYLGALACTOSE FORMUL SGA C6 H12 O9 S1 RESIDUE SGB 30 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT O1 1 P1 CONECT P1 4 OG O1 C1 O2 CONECT C1 4 P1 H1C1 H1C2 H1C3 CONECT O2 2 P1 C2 CONECT C2 4 O2 C4 C3 H2 CONECT C4 4 C2 H4C1 H4C2 H4C3 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 END HET SGB 30 HETNAM SGB O-[(S)-METHYL(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE FORMUL SGB C7 H16 N1 O5 P1 RESIDUE SGC 24 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 H1O CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H2O CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H3O CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H62 H61 CONECT O6 2 C6 H6 CONECT S4 2 C4 H4S CONECT H1 1 C1 CONECT H1O 1 O1 CONECT H2 1 C2 CONECT H2O 1 O2 CONECT H3 1 C3 CONECT H3O 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H6 1 O6 CONECT H4S 1 S4 END HET SGC 24 HETNAM SGC 4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE FORMUL SGC C6 H12 O5 S1 RESIDUE SGD 24 CONECT C1 4 O5 C2 O1 H1 CONECT O5 2 C1 C5 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H3 CONECT C3 4 C2 O3 C4 H4 CONECT O3 2 C3 H5 CONECT C4 4 C3 O4 C5 H6 CONECT O4 2 C4 H7 CONECT C5 4 O5 C4 C6 H8 CONECT C6 4 C5 S1 H9 H10 CONECT S1 2 C6 H11 CONECT O1 2 C1 H12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O2 CONECT H4 1 C3 CONECT H5 1 O3 CONECT H6 1 C4 CONECT H7 1 O4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 S1 CONECT H12 1 O1 END HET SGD 24 HETNAM SGD 6-thio-alpha-D-glucopyranose FORMUL SGD C6 H12 O5 S1 RESIDUE SGE 40 CONECT NAA 3 CAC CAG CAY CONECT CAB 3 CAF CAG CAH CONECT CAC 3 NAA CAD CAE CONECT CAD 3 CAC CAF CAM CONECT CAE 3 CAC CAI CAJ CONECT CAF 3 CAB CAD CAO CONECT CAG 4 NAA CAB HAG HAGA CONECT CAH 3 CAB CAP OAQ CONECT CAI 3 CAE CAK HAI CONECT CAJ 3 CAE CAN CAW CONECT CAK 3 CAI CAL OAR CONECT CAL 3 CAK CAN OAS CONECT CAM 3 CAD CAW HAM CONECT CAN 3 CAJ CAL HAN CONECT CAO 3 CAF CAX HAO CONECT CAP 3 CAH OAT CAX CONECT OAQ 2 CAH CAU CONECT OAR 2 CAK CAV CONECT OAS 2 CAL CAV CONECT OAT 2 CAP CAU CONECT CAU 4 OAQ OAT HAU HAUA CONECT CAV 4 OAR OAS HAV HAVA CONECT CAW 3 CAJ CAM HAW CONECT CAX 3 CAO CAP HAX CONECT CAY 4 NAA HAY HAYA HAYB CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY END HET SGE 40 HETNAM SGE 13-methyl-13,14-dihydro[1,3]benzodioxolo[5,6-c][1,3]dio HETNAM 2 SGE xolo[4,5-i]phenanthridine FORMUL SGE C20 H15 N1 O4 RESIDUE SGF 83 CONECT C17 4 C16 H1 H2 H3 CONECT C16 4 C17 C15 H4 H5 CONECT C15 4 C16 C14 H6 H7 CONECT C14 4 C15 C13 H8 H9 CONECT C13 4 C14 C12 H10 H11 CONECT C12 4 C13 C11 H12 H13 CONECT C11 4 C12 C10 H14 H15 CONECT C10 4 C11 C9 H16 H17 CONECT C9 4 C10 C8 H18 H19 CONECT C8 4 C9 C7 H20 H21 CONECT C7 4 C8 C6 H22 H23 CONECT C6 4 C7 C5 H24 H25 CONECT C5 4 C6 C4 H26 H27 CONECT C4 3 C5 C3 H28 CONECT C3 3 C4 C2 H29 CONECT C2 4 C3 O1 C1 H30 CONECT O1 2 C2 H31 CONECT C1 4 C2 C N H32 CONECT C 4 C1 O H33 H34 CONECT O 2 C C43 CONECT C43 4 O C44 O6 H35 CONECT C44 4 C43 O3 C45 H36 CONECT O3 2 C44 H37 CONECT O6 2 C43 C47 CONECT C47 4 O6 C48 C46 H38 CONECT C48 4 C47 O7 H39 H40 CONECT O7 2 C48 H41 CONECT C46 4 C47 O5 C45 H42 CONECT O5 2 C46 H43 CONECT C45 4 C44 C46 O4 H44 CONECT O4 2 C45 S CONECT S 4 O4 O10 O9 O8 CONECT O10 1 S CONECT O9 1 S CONECT O8 2 S H48 CONECT N 3 C1 H45 H46 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C8 CONECT H21 1 C8 CONECT H22 1 C7 CONECT H23 1 C7 CONECT H24 1 C6 CONECT H25 1 C6 CONECT H26 1 C5 CONECT H27 1 C5 CONECT H28 1 C4 CONECT H29 1 C3 CONECT H30 1 C2 CONECT H31 1 O1 CONECT H32 1 C1 CONECT H33 1 C CONECT H34 1 C CONECT H35 1 C43 CONECT H36 1 C44 CONECT H37 1 O3 CONECT H38 1 C47 CONECT H39 1 C48 CONECT H40 1 C48 CONECT H41 1 O7 CONECT H42 1 C46 CONECT H43 1 O5 CONECT H44 1 C45 CONECT H45 1 N CONECT H46 1 N CONECT H48 1 O8 END HET SGF 83 HETSYN SGF Sphingosine-1-galactoside-3-sulfate HETNAM SGF (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo HETNAM 2 SGF -beta-D-galactopyranoside FORMUL SGF C24 H47 N1 O10 S1 RESIDUE SGI 23 CONECT O 1 C CONECT C 3 O N CA CONECT N 3 C HN1 HN2 CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HOH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET SGI 23 HETNAM SGI 3-(4-hydroxyphenyl)propanamide FORMUL SGI C9 H11 N1 O2 RESIDUE SGL 15 CONECT C1 4 S1 C2 H11 H12 CONECT S1 2 C1 O4 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT O4 2 S1 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET SGL 15 HETNAM SGL 1-HYDROXY-1-THIO-GLYCEROL FORMUL SGL C3 H8 O3 S1 RESIDUE SGM 14 CONECT C1 4 C2 S1 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT S1 2 C1 HS1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT HS1 1 S1 END HET SGM 14 HETNAM SGM MONOTHIOGLYCEROL FORMUL SGM C3 H8 O2 S1 RESIDUE SGN 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N 3 C2 S1 HN CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 S2 CONECT S1 4 N O1S O2S O3S CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O3S 2 S1 HOS3 CONECT S2 4 O6 O4S O5S O6S CONECT O4S 1 S2 CONECT O5S 1 S2 CONECT O6S 2 S2 HOS6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN 1 N CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOS3 1 O3S CONECT HOS6 1 O6S END HET SGN 33 HETNAM SGN N,O6-DISULFO-GLUCOSAMINE FORMUL SGN C6 H13 N1 O11 S2 RESIDUE SGP 35 CONECT P 4 S1P O1P O3' O2' CONECT S1P 1 P CONECT O1P 2 P HOP1 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 P C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP1 1 O1P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET SGP 35 HETNAM SGP GUANOSINE-2',3'-CYCLOPHOSPHOROTHIOATE FORMUL SGP C10 H12 N5 O6 P1 S1 RESIDUE SGR 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB H1 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT N4 3 P1 H4N1 H4N2 CONECT P1 4 OG N4 O5 O2 CONECT O5 1 P1 CONECT O2 2 P1 C3 CONECT C3 4 O2 H3C1 H3C2 H3C3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT HXT 1 OXT CONECT H1 1 CA CONECT H2 1 N END HET SGR 23 HETNAM SGR O-[(R)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE FORMUL SGR C4 H11 N2 O5 P1 RESIDUE SGS 49 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 C2 H18 CONECT O1 2 C1 C13 CONECT C13 3 O1 O32 C21 CONECT O32 1 C13 CONECT C21 3 C13 C25 H1 CONECT C25 3 C21 C26 H2 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H3 CONECT C28 3 C27 O5A C29 CONECT O5A 2 C28 C7 CONECT C7 4 O5A H7 H6 H5 CONECT C29 3 C28 O35 C30 CONECT O35 2 C29 H9 CONECT C30 3 C29 O37 C31 CONECT O37 2 C30 C38 CONECT C38 4 O37 H10 H11 H12 CONECT C31 3 C26 C30 H4 CONECT C2 4 C1 O13 C3 H17 CONECT O13 2 C2 H22 CONECT C3 4 C2 O3 C4 H16 CONECT O3 2 C3 H20 CONECT C4 4 C3 O4 C5 H15 CONECT O4 2 C4 H19 CONECT C5 4 O5 C4 C6 H31 CONECT C6 4 C5 O6 H32 H33 CONECT O6 2 C6 H34 CONECT H18 1 C1 CONECT H1 1 C21 CONECT H2 1 C25 CONECT H3 1 C27 CONECT H7 1 C7 CONECT H6 1 C7 CONECT H5 1 C7 CONECT H9 1 O35 CONECT H10 1 C38 CONECT H11 1 C38 CONECT H12 1 C38 CONECT H4 1 C31 CONECT H17 1 C2 CONECT H22 1 O13 CONECT H16 1 C3 CONECT H20 1 O3 CONECT H15 1 C4 CONECT H19 1 O4 CONECT H31 1 C5 CONECT H32 1 C6 CONECT H33 1 C6 CONECT H34 1 O6 END HET SGS 49 HETSYN SGS 1-O-SINAPOYL-BETA-D-GLUCOSE HETNAM SGS (E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-(HYD HETNAM 2 SGS ROXYMETHYL)-2H-PYRAN-2-YL 3-(4-HYDROXY-3,5-DIMETHOXYPHE HETNAM 3 SGS NYL)ACRYLATE FORMUL SGS C17 H22 O10 RESIDUE SGV 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT C7 3 C5 C8 C10 CONECT C8 3 C7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 3 C7 N11 O12 CONECT N11 3 C10 HN11 HN1A CONECT O12 1 C10 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET SGV 37 HETSYN SGV 4-amino-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimid HETSYN 2 SGV ine-5-carboxamide HETNAM SGV SANGIVAMYCIN FORMUL SGV C12 H15 N5 O5 RESIDUE SGX 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB H1 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HA1 HB2 CONECT OG 2 CB P2 CONECT O1 1 P2 CONECT P2 4 OG O1 N3 O2 CONECT N3 3 P2 H3N1 H3N2 CONECT O2 2 P2 C1 CONECT C1 4 O2 H1C1 H1C2 H1C3 CONECT OXT 2 C HA CONECT H 1 N CONECT HA1 1 CB CONECT HB2 1 CB CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT HA 1 OXT CONECT H1 1 CA CONECT H2 1 N END HET SGX 23 HETNAM SGX O-[(S)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE FORMUL SGX C4 H11 N2 O5 P1 RESIDUE SH0 114 CONECT C1 3 C2 C20 N21 CONECT C2 4 C1 C3 C2A H2 CONECT C3 4 C2 C4 C31 H3 CONECT C4 4 C3 C5 N21 H4 CONECT C5 4 C4 C9 H5 H5A CONECT C6 3 C7 C10 N22 CONECT C7 3 C6 C8 C7A CONECT C8 3 C7 C9 C41 CONECT C9 4 C5 C8 N22 H9 CONECT C10 3 C6 C11 H10 CONECT C11 3 C10 C12 N23 CONECT C12 4 C11 C13 C81 CMA CONECT O12 1 C2B CONECT C13 4 C12 C14 C51 H13 CONECT O13 1 C33 CONECT C14 4 C13 C15 N23 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N24 CONECT C17 4 C16 C18 C86 CMB CONECT O17 2 C7B H17B CONECT C18 4 C17 C19 C61 H18 CONECT O18 2 C43 H18B CONECT C19 3 C18 C20 N24 CONECT O1L 1 C82 CONECT O1M 2 C53 H19B CONECT O1Q 2 C87 H20B CONECT O1R 1 C63 CONECT C20 3 C1 C19 H20 CONECT N21 2 C1 C4 CONECT N22 2 C6 C9 CONECT O22 2 C2B H21B CONECT N23 3 C11 C14 HN23 CONECT O23 2 C33 H22B CONECT N24 3 C16 C19 HN24 CONECT O27 1 C7B CONECT O28 1 C43 CONECT C2A 4 C2 C2B H2A H2AA CONECT C2B 3 O12 O22 C2A CONECT O2L 2 C82 H23B CONECT O2M 1 C53 CONECT O2Q 1 C87 CONECT O2R 2 C63 H24B CONECT C31 4 C3 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 3 O13 O23 C32 CONECT C41 4 C8 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 O18 O28 C42 CONECT C51 4 C13 C52 H51 H51A CONECT C52 4 C51 C53 H52 H52A CONECT C53 3 O1M O2M C52 CONECT C61 4 C18 C62 H61 H61A CONECT C62 4 C61 C63 H62 H62A CONECT C63 3 O1R O2R C62 CONECT C7A 4 C7 C7B H7A H7AA CONECT C7B 3 O17 O27 C7A CONECT C81 4 C12 C82 H81 H81A CONECT C82 3 O1L O2L C81 CONECT C86 4 C17 C87 H86 H86A CONECT C87 3 O1Q O2Q C86 CONECT CMA 4 C12 HMA HMAA HMAB CONECT CMB 4 C17 HMB HMBA HMBB CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT HN24 1 N24 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT H81 1 C81 CONECT H81A 1 C81 CONECT H86 1 C86 CONECT H86A 1 C86 CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT H17B 1 O17 CONECT H18B 1 O18 CONECT H19B 1 O1M CONECT H20B 1 O1Q CONECT H21B 1 O22 CONECT H22B 1 O23 CONECT H23B 1 O2L CONECT H24B 1 O2R END HET SH0 114 HETSYN SH0 Sirohydrochlorin HETNAM SH0 3,3',3'',3'''-[(1R,2S,3S,4S,7S,8S,11S,12S,13S,16S,19S)- HETNAM 2 SH0 3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-1,2 HETNAM 3 SH0 ,3,4,7,8,11,12,13,16,19,20,22,24-tetradecahydroporphyri HETNAM 4 SH0 n-2,7,12,18-tetrayl]tetrapropanoate FORMUL SH0 C42 H52 N4 O16 RESIDUE SH1 67 CONECT C1 4 C2 S1 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 H4 CONECT C5 3 C3 C7 H5 CONECT C6 3 C4 C8 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C6 C7 H8 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C9 H1 CONECT C9 4 N1 C10 C11 H9 CONECT C10 4 C9 O3 H101 H102 CONECT O3 2 C10 H3 CONECT C11 3 C9 O4 N2 CONECT O4 1 C11 CONECT N2 3 C11 C12 H2 CONECT C12 4 N2 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 O5 N3 CONECT O5 1 C14 CONECT N3 3 C14 C15 HA CONECT C15 4 N3 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N4 H181 H182 CONECT N4 2 C18 C19 CONECT C19 3 N4 N5 N6 CONECT N5 3 C19 H5N1 H5N2 CONECT N6 3 C19 H6N1 H6N2 CONECT C20 4 C15 O6 H201 H202 CONECT O6 2 C20 HB CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1 1 N1 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H3 1 O3 CONECT H2 1 N2 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HA 1 N3 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HB 1 O6 END HET SH1 67 HETNAM SH1 N-[(2-PHENYLETHYL)SULFONYL]-D-SERYL-N-[(1S)-4-[(DIAMINO HETNAM 2 SH1 METHYLENE)AMINO]-1-(HYDROXYMETHYL)BUTYL]-L-ALANINAMIDE FORMUL SH1 C20 H34 N6 O6 S1 RESIDUE SH2 52 CONECT CAZ 3 CAY CAR H1 CONECT CAY 3 CAZ OAX CAU CONECT OAX 2 CAY CAW CONECT CAW 4 OAX OAV H2 H26 CONECT OAV 2 CAW CAU CONECT CAU 3 CAY OAV CAT CONECT CAT 3 CAU CAS H3 CONECT CAS 3 CAT CAR H4 CONECT CAR 3 CAZ CAS CAQ CONECT CAQ 4 CAR CAP H5 H6 CONECT CAP 4 CAQ NAO H7 H8 CONECT NAO 3 CAP CAM H9 CONECT CAM 3 NAO OAN CAL CONECT OAN 1 CAM CONECT CAL 4 CAM CAK H10 H11 CONECT CAK 4 CAL NAJ H12 H13 CONECT NAJ 3 CAK CAH H14 CONECT CAH 3 NAJ OAI CAF CONECT OAI 1 CAH CONECT CAF 4 CAH OAG CAB H15 CONECT OAG 2 CAF H16 CONECT CAB 4 CAF CAA CAC CAD CONECT CAA 4 CAB H17 H18 H19 CONECT CAC 4 CAB H20 H21 H22 CONECT CAD 4 CAB OAE H23 H24 CONECT OAE 2 CAD H25 CONECT H1 1 CAZ CONECT H2 1 CAW CONECT H3 1 CAT CONECT H4 1 CAS CONECT H5 1 CAQ CONECT H6 1 CAQ CONECT H7 1 CAP CONECT H8 1 CAP CONECT H9 1 NAO CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 NAJ CONECT H15 1 CAF CONECT H16 1 OAG CONECT H17 1 CAA CONECT H18 1 CAA CONECT H19 1 CAA CONECT H20 1 CAC CONECT H21 1 CAC CONECT H22 1 CAC CONECT H23 1 CAD CONECT H24 1 CAD CONECT H25 1 OAE CONECT H26 1 CAW END HET SH2 52 HETNAM SH2 (R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-o HETNAM 2 SH2 xopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide FORMUL SH2 C18 H26 N2 O6 RESIDUE SH3 57 CONECT OAC 2 PAB H1 CONECT PAB 4 OAC OAD OAA OAE CONECT OAD 2 PAB H2 CONECT OAA 1 PAB CONECT OAE 2 PAB CAF CONECT CAF 4 OAE CAG H3 H4 CONECT CAG 4 CAF CAH CAI CAJ CONECT CAH 4 CAG H5 H6 H7 CONECT CAI 4 CAG H8 H9 H10 CONECT CAJ 4 CAG OAK CAL H11 CONECT OAK 2 CAJ H12 CONECT CAL 3 CAJ OAM NAN CONECT OAM 1 CAL CONECT NAN 3 CAL CAO H13 CONECT CAO 4 NAN CAP H14 H15 CONECT CAP 4 CAO CAQ H16 H17 CONECT CAQ 3 CAP OAR NAS CONECT OAR 1 CAQ CONECT NAS 3 CAQ CAT H18 CONECT CAT 4 NAS CAU H19 H20 CONECT CAU 4 CAT CAV H21 H22 CONECT CAV 3 CAU CBD CAW CONECT CBD 3 CAV CBC H23 CONECT CBC 3 CBD OBB CAY CONECT OBB 2 CBC CBA CONECT CBA 4 OBB OAZ H24 H25 CONECT OAZ 2 CBA CAY CONECT CAY 3 CBC OAZ CAX CONECT CAX 3 CAY CAW H26 CONECT CAW 3 CAV CAX H27 CONECT H1 1 OAC CONECT H2 1 OAD CONECT H3 1 CAF CONECT H4 1 CAF CONECT H5 1 CAH CONECT H6 1 CAH CONECT H7 1 CAH CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAJ CONECT H12 1 OAK CONECT H13 1 NAN CONECT H14 1 CAO CONECT H15 1 CAO CONECT H16 1 CAP CONECT H17 1 CAP CONECT H18 1 NAS CONECT H19 1 CAT CONECT H20 1 CAT CONECT H21 1 CAU CONECT H22 1 CAU CONECT H23 1 CBD CONECT H24 1 CBA CONECT H25 1 CBA CONECT H26 1 CAX CONECT H27 1 CAW END HET SH3 57 HETNAM SH3 N-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy- HETNAM 2 SH3 3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide FORMUL SH3 C18 H27 N2 O9 P1 RESIDUE SH4 42 CONECT O1 1 P1 CONECT P1 4 O1 O2 O3 C9 CONECT O2 1 P1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 C8 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C1 H81 H82 H83 CONECT C9 4 P1 C10 H91 H92 CONECT C10 3 C9 C11 C17 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N1 C16 CONECT N1 3 C13 C14 HN1 CONECT C14 3 N1 O4 C15 CONECT O4 1 C14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 3 C13 C17 H16 CONECT C17 3 C10 C16 H17 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET SH4 42 HETSYN SH4 (1S)-1PHENYLETHYL [4-(ACETYLAMINO) BENZYL] PHOSPHATE HETNAM SH4 (1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE FORMUL SH4 C17 H19 N1 O4 P1 1- RESIDUE SHA 18 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O6 CONECT O6 2 C6 HO6 CONECT C7 3 C1 O7 N8 CONECT O7 1 C7 CONECT N8 3 C7 O9 HN8 CONECT O9 2 N8 HO9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO6 1 O6 CONECT HN8 1 N8 CONECT HO9 1 O9 END HET SHA 18 HETNAM SHA SALICYLHYDROXAMIC ACID FORMUL SHA C7 H7 N1 O3 RESIDUE SHB 26 CONECT C1 4 C2 O5 O7 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT O4 2 C4 HO4 CONECT C5 4 C6 O5 C4 H5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 CH3 CONECT CH3 4 O6B HH3 HH3A HH3B CONECT O5 2 C1 C5 CONECT C4 4 C3 O4 C5 H4 CONECT O3 2 C3 HO3 CONECT O2 2 C2 HO2 CONECT O7 2 C1 H12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HH3B 1 CH3 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT H12 1 O7 END HET SHB 26 HETNAM SHB methyl beta-D-galactopyranuronate FORMUL SHB C7 H12 O7 RESIDUE SHC 32 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1 CONECT C1 4 SG C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HXT 1 OXT END HET SHC 32 HETNAM SHC S-HEXYLCYSTEINE FORMUL SHC C9 H19 N1 O2 S1 RESIDUE SHD 24 CONECT C1 4 C2 O4 H11 O6 CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 C4 O2 H111 CONECT C4 4 C3 C5 O3 H4 CONECT C5 4 C4 C6 O4 H5 CONECT C6 4 C5 O5 H16 H26 CONECT O1 2 C2 H12 CONECT O2 2 C3 HO3 CONECT O3 2 C4 HO4 CONECT O4 2 C1 C5 CONECT O5 2 C6 HO6 CONECT H11 1 C1 CONECT O6 2 C1 H121 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT HO3 1 O2 CONECT HO4 1 O3 CONECT HO6 1 O5 CONECT H111 1 C3 CONECT H12 1 O1 CONECT H121 1 O6 END HET SHD 24 HETNAM SHD alpha-D-altropyranose FORMUL SHD C6 H12 O6 RESIDUE SHF 16 CONECT C4 3 C5 C3 O4 CONECT C5 4 C4 H51 H52 H53 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 3 C2 O1 OH1 CONECT O4 1 C4 CONECT O1 1 C1 CONECT OH1 2 C1 HO1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 OH1 END HET SHF 16 HETSYN SHF LEVULINIC ACID HETNAM SHF LAEVULINIC ACID FORMUL SHF C5 H8 O3 RESIDUE SHG 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O1 2 C1 H11 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT F2 1 C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H11 1 O1 END HET SHG 23 HETNAM SHG 2-deoxy-2-fluoro-beta-D-glucopyranose FORMUL SHG C6 H11 F1 O5 RESIDUE SHH 39 CONECT O1 2 N1 HO1 CONECT O2 1 C1 CONECT N1 3 O1 C1 HN1 CONECT C1 3 O2 N1 C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 O3 N2 CONECT O3 1 C8 CONECT N2 3 C8 C9 HN2 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C9 C13 H141 CONECT HO1 1 O1 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 END HET SHH 39 HETSYN SHH SAHA HETNAM SHH OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE FORMUL SHH C14 H20 N2 O3 RESIDUE SHI 20 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C5 3 O1 C4 HC5 CONECT C4 3 C5 C3 C41 CONECT C3 3 N2 C4 O31 CONECT O31 2 C3 H31 CONECT C41 4 C4 C42 H411 H412 CONECT C42 4 C41 N1 C43 HC42 CONECT N1 3 C42 HN11 HN12 CONECT C43 3 C42 O41 O42 CONECT O41 1 C43 CONECT O42 2 C43 HO42 CONECT HC5 1 C5 CONECT H31 1 O31 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HC42 1 C42 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO42 1 O42 END HET SHI 20 HETSYN SHI (S)-DES-ME-AMPA HETNAM SHI (S)-2-AMINO-3-(3-HYDROXY-ISOXAZOL-4-YL)PROPIONIC ACID FORMUL SHI C6 H8 N2 O4 RESIDUE SHL 18 CONECT OAD 1 CAH CONECT CAH 3 OAD OAA CAK CONECT OAA 2 CAH H1 CONECT CAK 3 CAH OAG CAE CONECT OAG 2 CAK CAF CONECT CAF 3 OAG CAL CAJ CONECT CAL 4 CAF H2 H3 H4 CONECT CAJ 3 CAF OAC CAI CONECT OAC 2 CAJ H5 CONECT CAI 3 CAJ CAE OAB CONECT CAE 3 CAK CAI H6 CONECT OAB 1 CAI CONECT H1 1 OAA CONECT H2 1 CAL CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 OAC CONECT H6 1 CAE END HET SHL 18 HETSYN SHL Comenic acid HETNAM SHL 5-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid FORMUL SHL C7 H6 O5 RESIDUE SHM 35 CONECT C1 4 C2 N5 C8 H11 CONECT C2 4 C1 N3 C6 H12 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N5 O17 CONECT N5 3 C1 C4 HN5 CONECT C6 4 C2 S7 C9 H6 CONECT S7 2 C6 C8 CONECT C8 4 C1 S7 H81 H82 CONECT C9 4 C6 C10 H11A H21 CONECT C10 4 C9 C11 H12A H22 CONECT C11 4 C10 C12 H13 H23 CONECT C12 4 C11 C13 H14 H24 CONECT C13 4 C12 C14 H15 H25 CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 H16 CONECT O17 1 C4 CONECT H11 1 C1 CONECT H12 1 C2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11A 1 C9 CONECT H21 1 C9 CONECT H12A 1 C10 CONECT H22 1 C10 CONECT H13 1 C11 CONECT H23 1 C11 CONECT H14 1 C12 CONECT H24 1 C12 CONECT H15 1 C13 CONECT H25 1 C13 CONECT H16 1 O16 END HET SHM 35 HETSYN SHM 6-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-HEXANOIC HETSYN 2 SHM ACID HETNAM SHM HOMOBIOTIN FORMUL SHM C11 H18 N2 O3 S1 RESIDUE SHO 18 CONECT CA 4 CB C HAC1 HAC2 CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG OE1 HDC1 HDC2 CONECT C 3 CA O OXT CONECT O 2 C H CONECT OE1 2 CD HE1 CONECT OXT 1 C CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT H 1 O CONECT HE1 1 OE1 END HET SHO 18 HETSYN SHO 5-HYDROXYPENTANOIC ACID HETNAM SHO 5-HYDROXYLAEVULINIC ACID FORMUL SHO C5 H10 O3 RESIDUE SHP 63 CONECT N 3 CA H H2 CONECT CA 4 N C C1B HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1B 3 CA C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B O4B C5B CONECT O4B 2 C4B C1 CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6' CONECT C1 4 O4B C2 O5 H1 CONECT C2 4 C1 C3 O1 HC2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C2 C1' CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 O1 C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6' 1 C6B CONECT H1 1 C1 CONECT HC2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET SHP 63 HETNAM SHP (4-HYDROXYMALTOSEPHENYL)GLYCINE FORMUL SHP C20 H29 N1 O13 RESIDUE SHR 39 CONECT N1 3 C10 H12 H11 CONECT C10 4 N1 C9 C11 H10 CONECT C9 4 C10 C8 H92 H91 CONECT C8 4 C9 C7 H82 H81 CONECT C7 4 C8 C6 H72 H71 CONECT C6 4 C7 N H62 H61 CONECT N 3 C6 C4 H CONECT C11 3 C10 O5 O6 CONECT O5 2 C11 HO5 CONECT O6 1 C11 CONECT C4 4 N C3 C5 H4 CONECT C3 4 C4 C2 H32 H31 CONECT C2 4 C3 C1 H22 H21 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C5 3 C4 O3 O4 CONECT O3 2 C5 HO3 CONECT O4 1 C5 CONECT H12 1 N1 CONECT H11 1 N1 CONECT H10 1 C10 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H 1 N CONECT HO5 1 O5 CONECT H4 1 C4 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H22 1 C2 CONECT H21 1 C2 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET SHR 39 HETNAM SHR N-(5-AMINO-5-CARBOXYPENTYL)GLUTAMIC ACID FORMUL SHR C11 H20 N2 O6 RESIDUE SHT 52 CONECT S1 2 CC SK CONECT OS3 1 SG2 CONECT SG2 4 OS3 OS1 OS2 CD CONECT OS1 1 SG2 CONECT OS2 2 SG2 HO2S CONECT CD 4 SG2 CC HCD1 HCD2 CONECT CC 4 S1 CD HCC1 HCC2 CONECT SK 2 S1 CK6 CONECT CK6 4 SK CK5 HK61 HK62 CONECT CK5 4 CK6 CK4 HK51 HK52 CONECT CK4 4 CK5 CK3 HK41 HK42 CONECT CK3 4 CK4 CK2 HK31 HK32 CONECT CK2 3 CK3 CK1 HC2K CONECT CK1 3 CK2 CK HC1K CONECT CK 3 CK1 OK N CONECT OK 1 CK CONECT N 3 CK CA HN CONECT CA 4 N C CB HCA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C HO CONECT CB 4 CA CG2 O3' HCB CONECT CG2 4 CB HG21 HG22 HG23 CONECT O3' 2 CB P CONECT P 4 O3' O1P O2P O8P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O8P 2 P HOP8 CONECT HO2S 1 OS2 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HK61 1 CK6 CONECT HK62 1 CK6 CONECT HK51 1 CK5 CONECT HK52 1 CK5 CONECT HK41 1 CK4 CONECT HK42 1 CK4 CONECT HK31 1 CK3 CONECT HK32 1 CK3 CONECT HC2K 1 CK2 CONECT HC1K 1 CK1 CONECT HN 1 N CONECT HCA 1 CA CONECT HO 1 O CONECT HCB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HOP2 1 O2P CONECT HOP8 1 O8P END HET SHT 52 HETNAM SHT O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOY HETNAM 2 SHT L}-L-THREONINE FORMUL SHT C13 H24 N1 O10 P1 S3 RESIDUE SHU 21 CONECT C4 3 C5 C3 O4L CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 HC1 HC2 HC3 CONECT C3 4 C4 C2 HC31 HC32 CONECT C2 4 C3 C1 HC21 HC22 CONECT C1 3 C2 O1 OH1 CONECT O1 1 C1 CONECT OH1 2 C1 HH1 CONECT O4L 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC1 1 C7 CONECT HC2 1 C7 CONECT HC3 1 C7 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HH1 1 OH1 END HET SHU 21 HETSYN SHU SUCCINYLACETONE HETNAM SHU 4,6-DIOXOHEPTANOIC ACID FORMUL SHU C7 H10 O4 RESIDUE SHV 23 CONECT C1 3 O1 O2 C2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET SHV 23 HETNAM SHV HEPTANOIC ACID FORMUL SHV C7 H14 O2 RESIDUE SHW 69 CONECT C1 3 O1 S1 C2 CONECT O1 1 C1 CONECT S1 2 C1 C43 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT O23 1 P24 CONECT P24 4 O23 O26 O27 O28 CONECT O26 2 P24 HO26 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT O28 2 P24 HO28 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 S1 C42 H43 H43A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO26 1 O26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO28 1 O28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 END HET SHW 69 HETNAM SHW S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-bu HETNAM 2 SHW tanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxyoctane HETNAM 3 SHW thioate FORMUL SHW C19 H37 N2 O9 P1 S1 RESIDUE SHX 44 CONECT CL 1 C8 CONECT C8 3 CL C7 C9 CONECT C7 3 C8 C19 N2 CONECT C19 4 C7 H1 H2 H3 CONECT N2 2 C7 C6 CONECT C6 3 N2 C5 N3 CONECT C5 3 C6 C4 N1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H5 CONECT C2 3 C3 C1 H6 CONECT C1 3 C2 N1 H7 CONECT N1 2 C5 C1 CONECT N3 2 C6 C9 CONECT C9 3 C8 N3 N4 CONECT N4 3 C9 C10 H8 CONECT C10 4 N4 C11 C12 H9 CONECT C11 3 C10 N5 O CONECT N5 3 C11 H10 H11 CONECT O 1 C11 CONECT C12 4 C10 C13 H12 H13 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H14 CONECT C17 3 C18 C16 H15 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H17 CONECT C14 3 C13 C15 H18 CONECT H1 1 C19 CONECT H2 1 C19 CONECT H3 1 C19 CONECT H4 1 C4 CONECT H5 1 C3 CONECT H6 1 C2 CONECT H7 1 C1 CONECT H8 1 N4 CONECT H9 1 C10 CONECT H10 1 N5 CONECT H11 1 N5 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C18 CONECT H15 1 C17 CONECT H16 1 C16 CONECT H17 1 C15 CONECT H18 1 C14 END HET SHX 44 HETNAM SHX Nalpha-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-y HETNAM 2 SHX l]-D-phenylalaninamide FORMUL SHX C19 H18 Cl1 N5 O1 RESIDUE SHY 57 CONECT N1 2 C3 H1N CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 H2N1 H2N2 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 O20 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C17 3 C16 N19 O24 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 O27 H281 H282 CONECT O20 2 C13 H20 CONECT O27 2 C28 C26 CONECT C26 3 C30 O27 C25 CONECT C25 3 C24 C26 H25 CONECT O24 1 C17 CONECT H1N 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H20 1 O20 CONECT H25 1 C25 END HET SHY 57 HETNAM SHY 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7 HETNAM 2 SHY -HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-Y HETNAM 3 SHY L]BENZENECARBOXIMIDAMIDE FORMUL SHY C24 H24 N4 O5 RESIDUE SI1 58 CONECT N4 3 C18 H41 H42 CONECT N5 2 C18 H51 CONECT C18 3 N4 N5 C14 CONECT C14 3 C18 C13 C15 CONECT C13 3 C14 C12 H14 CONECT C12 3 C13 C17 H17 CONECT C17 3 C12 C16 C11 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C11 4 C17 N3 H11 H12 CONECT N3 3 C11 C10 H31 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 4 C10 N2 C9 H81 CONECT N2 3 C8 C7 H21 CONECT C7 3 N2 O4 C5 CONECT O4 1 C7 CONECT C5 4 C7 C6 N1 H52 CONECT C6 4 C5 O3 H61 H62 CONECT O3 2 C6 H32 CONECT N1 3 C5 S1 H13 CONECT S1 4 N1 O2 O1 C1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C1 4 S1 C4 H22 H23 CONECT C4 4 C1 C3 H43 H44 CONECT C3 4 C4 C2 H33 H34 CONECT C2 4 C3 H24 H25 H26 CONECT C9 4 C8 H91 H92 H93 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H51 1 N5 CONECT H14 1 C13 CONECT H17 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H31 1 N3 CONECT H81 1 C8 CONECT H21 1 N2 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H32 1 O3 CONECT H13 1 N1 CONECT H22 1 C1 CONECT H23 1 C1 CONECT H43 1 C4 CONECT H44 1 C4 CONECT H33 1 C3 CONECT H34 1 C3 CONECT H24 1 C2 CONECT H25 1 C2 CONECT H26 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET SI1 58 HETNAM SI1 N-(BUTYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BENZ HETNAM 2 SI1 YL}-L-ALANINAMIDE FORMUL SI1 C18 H29 N5 O5 S1 RESIDUE SI2 40 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET SI2 40 HETNAM SI2 O-SIALIC ACID (CHAIR CONFORMATION) FORMUL SI2 C11 H19 N1 O9 RESIDUE SI3 40 CONECT O1A 2 C1 H1 CONECT C1 3 O1A O1B C2 CONECT O1B 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 H5 CONECT C5 4 C4 N5 C6 H6 CONECT N5 3 C5 C10 H7 CONECT C10 3 N5 C11 O10 CONECT C11 4 C10 H8 H9 H10 CONECT O10 1 C10 CONECT C6 4 C5 O6 C7 H11 CONECT O6 2 C6 H12 CONECT C7 4 C6 O7 C8 H13 CONECT O7 2 C7 H14 CONECT C8 4 C7 O8 C9 H15 CONECT O8 2 C8 H16 CONECT C9 4 C8 O9 H17 H18 CONECT O9 2 C9 H19 CONECT H1 1 O1A CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 O4 CONECT H6 1 C5 CONECT H7 1 N5 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C6 CONECT H12 1 O6 CONECT H13 1 C7 CONECT H14 1 O7 CONECT H15 1 C8 CONECT H16 1 O8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 O9 END HET SI3 40 HETSYN SI3 N-acetylneuraminic acid, ketone form HETNAM SI3 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-u HETNAM 2 SI3 losonic acid FORMUL SI3 C11 H19 N1 O9 RESIDUE SI5 43 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 F2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 F1 CONECT F1 1 C6 CONECT C7 4 O1 C11 H4 H5 CONECT O1 2 C7 C8 CONECT C8 4 O1 C9 C10 H6 CONECT C9 4 C8 C12 H7 H8 CONECT C10 3 C8 C15 C16 CONECT F2 1 C4 CONECT C11 4 C1 C7 C12 N1 CONECT C12 4 C9 C11 C13 H9 CONECT C13 4 C12 S1 H10 H11 CONECT S1 2 C13 C14 CONECT C14 3 S1 N1 N2 CONECT N1 2 C11 C14 CONECT N2 3 C14 H12 H13 CONECT C15 3 C10 N3 H14 CONECT N3 2 C15 N4 CONECT N4 3 N3 C16 C17 CONECT C16 3 C10 N4 H15 CONECT C17 4 N4 H16 H17 H18 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 N2 CONECT H13 1 N2 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C17 END HET SI5 43 HETNAM SI5 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyr HETNAM 2 SI5 azol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thi HETNAM 3 SI5 azin-2-amine FORMUL SI5 C17 H18 F2 N4 O1 S1 RESIDUE SIA 40 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET SIA 40 HETNAM SIA O-SIALIC ACID FORMUL SIA C11 H19 N1 O9 RESIDUE SIB 45 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG C5' CONECT C 3 CA OXT O CONECT OXT 2 C HO CONECT O 1 C CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HO 1 OXT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HC2 1 C2 END HET SIB 45 HETNAM SIB (2S)-2-AMINO-4-({[(2S,3S,4R,5R)-3,4-DIHYDROXY-5-(6-OXO- HETNAM 2 SIB 1,6-DIHYDRO-9H-PURIN-9-YL)TETRAHYDROFURAN-2-YL]METHYL}T HETNAM 3 SIB HIO)BUTANOIC ACID FORMUL SIB C14 H19 N5 O6 S1 RESIDUE SIC 24 CONECT N 3 C3 HN HNA CONECT C3 4 N C2 C4 H3 CONECT C2 3 C3 O2 N1 CONECT O2 1 C2 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 O5 N1 CONECT O5 1 C5 CONECT N1 3 C2 C5 CA CONECT CA 4 N1 CB C HA CONECT CB 4 CA SG HB HBA CONECT SG 2 CB HSG CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT HNA 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HSG 1 SG CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET SIC 24 HETNAM SIC (2R)-2-[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]-3-sulfan HETNAM 2 SIC ylpropanoic acid FORMUL SIC C7 H10 N2 O4 S1 RESIDUE SID 48 CONECT C1 3 O1 C2 O3 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 CM2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C1 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 S9 H9 H9A CONECT S9 2 C9 CA9 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H11 H11A H11B CONECT CA9 3 S9 OA9 CM9 CONECT OA9 1 CA9 CONECT CM2 4 O2 HM2 HM2A HM2B CONECT CM9 4 CA9 HM9 HM9A HM9B CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HM9 1 CM9 CONECT HM9A 1 CM9 CONECT HM9B 1 CM9 END HET SID 48 HETSYN SID 5-N-acetyl-9-S-acetyl-9-thioneuraminic acid methyl glyc HETSYN 2 SID oside HETNAM SID methyl 9-S-acetyl-5-(acetylamino)-3,5-dideoxy-9-thio-D- HETNAM 2 SID glycero-alpha-D-galacto-non-2-ulopyranosidonic acid FORMUL SID C14 H23 N1 O9 S1 RESIDUE SIE 68 CONECT CS1 3 CS2 CS6 CI2 CONECT CS2 3 CS1 CS3 HS2 CONECT CS3 3 CS2 CS4 HS3 CONECT CS4 3 CS3 CS5 OS7 CONECT CS5 3 CS4 CS6 HS5 CONECT CS6 3 CS1 CS5 HS6 CONECT OS7 2 CS4 SS7 CONECT SS7 4 OS7 OS8 OS9 NS0 CONECT OS8 1 SS7 CONECT OS9 1 SS7 CONECT NS0 3 SS7 HS01 HS02 CONECT NI1 3 CI2 CI8 CP1 CONECT CI2 3 CS1 NI1 CI3 CONECT CI3 3 CI2 CI9 HI3 CONECT CI4 3 CI5 CI9 HI4 CONECT CI5 3 CI4 CI6 HI5 CONECT CI6 3 CI5 CI7 O29 CONECT CI7 3 CI6 CI8 HI7 CONECT CI8 3 NI1 CI7 CI9 CONECT CI9 3 CI3 CI4 CI8 CONECT CP1 4 NI1 CP2 HP11 HP12 CONECT CP2 4 CP1 CP3 HP21 HP22 CONECT CP3 4 CP2 CP4 HP31 HP32 CONECT CP4 4 CP3 CP5 HP41 HP42 CONECT CP5 4 CP4 CP6 HP51 HP52 CONECT CP6 4 CP5 CP7 HP61 HP62 CONECT CP7 4 CP6 CP8 HP71 HP72 CONECT CP8 4 CP7 CP9 HP81 HP82 CONECT CP9 4 CP8 CP0 HP91 HP92 CONECT CP0 4 CP9 HP01 HP02 HP03 CONECT O27 1 S27 CONECT S27 4 O27 O28 O29 N20 CONECT O28 1 S27 CONECT O29 2 CI6 S27 CONECT N20 3 S27 H201 H202 CONECT HS2 1 CS2 CONECT HS3 1 CS3 CONECT HS5 1 CS5 CONECT HS6 1 CS6 CONECT HS01 1 NS0 CONECT HS02 1 NS0 CONECT HI3 1 CI3 CONECT HI4 1 CI4 CONECT HI5 1 CI5 CONECT HI7 1 CI7 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP01 1 CP0 CONECT HP02 1 CP0 CONECT HP03 1 CP0 CONECT H201 1 N20 CONECT H202 1 N20 END HET SIE 68 HETNAM SIE SULFAMIC ACID 1-DECYL-2-(4-SULFAMOYLOXYPHENYL)-1H-INDOL HETNAM 2 SIE -6-YL ESTER FORMUL SIE C24 H33 N3 O6 S2 RESIDUE SIF 26 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 SI C4 H3 CONECT SI 4 C3 C5 C6 C7 CONECT C4 3 C3 O3 O4 CONECT O3 1 C4 CONECT O4 2 C4 HO4 CONECT C5 4 SI H51 H52 H53 CONECT C6 4 SI H61 H62 H63 CONECT C7 4 SI H71 H72 H73 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET SIF 26 HETNAM SIF 3-TRIMETHYLSILYLSUCCINIC ACID FORMUL SIF C7 H14 O4 Si1 RESIDUE SIG 77 CONECT C1 3 C2 C6 O13 CONECT C2 3 C1 C3 O12 CONECT C3 3 C2 C4 O7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 O14 CONECT C6 3 C1 C5 H6 CONECT O7 2 C3 C8 CONECT C8 3 O7 C9 C20 CONECT C9 3 C8 C10 C33 CONECT C10 3 C4 C9 O15 CONECT O12 2 C2 HO2 CONECT O13 2 C1 C26 CONECT O14 2 C5 C16 CONECT O15 1 C10 CONECT C16 4 O14 H161 H162 H163 CONECT C20 4 C8 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 C27 H22 CONECT C23 4 C22 C24 C28 H23 CONECT C24 4 C23 C25 C35 H24 CONECT C25 4 C24 C29 C34 H25 CONECT C26 4 O13 H261 H262 H263 CONECT C27 4 C22 H271 H272 H273 CONECT C28 4 C23 H281 H282 H283 CONECT C29 3 C25 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C36 H32 CONECT C33 4 C9 H331 H332 H333 CONECT C34 4 C25 H341 H342 H343 CONECT C35 4 C24 H351 H352 H353 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 4 C37 H381 H382 H383 CONECT C39 4 C36 H391 H392 H393 CONECT H6 1 C6 CONECT HO2 1 O12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET SIG 77 HETNAM SIG STIGMATELLIN FORMUL SIG C30 H42 O5 RESIDUE SIH 65 CONECT C1 4 C2 C10 H11A H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 O11 C12 H11 CONECT O11 2 C11 CH1 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 O20 C21 CONECT O20 1 C20 CONECT C21 4 C20 H211 H212 H213 CONECT CH1 3 O11 OH1 CH2 CONECT OH1 1 CH1 CONECT CH2 4 CH1 CH3 HH21 HH22 CONECT CH3 4 CH2 CH4 HH31 HH32 CONECT CH4 3 CH3 OH4 OH5 CONECT OH4 1 CH4 CONECT OH5 2 CH4 HOH5 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HOH5 1 OH5 END HET SIH 65 HETNAM SIH PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE FORMUL SIH C25 H34 O6 RESIDUE SII 70 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C7 4 N2 C5 H7 H7A CONECT C8 3 C9 N1 O1 CONECT C9 4 C8 H9 H9A H9B CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 N3 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 F1 CONECT C16 4 C20 C17 H16 H16A CONECT C19 4 N2 C18 H19 H19A CONECT C20 4 C16 N2 H20 H20A CONECT C21 3 N4 N5 C17 CONECT C22 3 O2 N3 N4 CONECT C24 4 C23 C25 H24 H24A CONECT C27 4 C26 C28 H27 H27A CONECT F1 1 C15 CONECT N1 3 C2 C8 HN1 CONECT O1 1 C8 CONECT N2 3 C7 C19 C20 CONECT O2 1 C22 CONECT N3 3 C11 C22 C17 CONECT C4 3 C3 C5 H4 CONECT N4 2 C21 C22 CONECT C5 3 C7 C4 C6 CONECT N5 3 C21 C25 HN5 CONECT C6 3 C1 C5 H6 CONECT C17 4 C16 C21 N3 C18 CONECT C18 4 C19 C17 H18 H18A CONECT C23 4 C24 C28 H23 H23A CONECT C25 4 C24 N5 C26 H25 CONECT C26 4 C27 C25 H26 H26A CONECT C28 4 C27 C23 H28 H28A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 END HET SII 70 HETNAM SII N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3 HETNAM 2 SII ,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamid HETNAM 3 SII e FORMUL SII C28 H34 F1 N5 O2 RESIDUE SIJ 40 CONECT C12 3 N3 N4 H12 CONECT N3 2 C12 C11 CONECT N4 3 C12 C13 H4 CONECT C13 3 N4 N5 C11 CONECT N5 2 C13 C CONECT C 3 N5 N H CONECT C11 3 N3 C13 C1 CONECT C1 3 C11 N N1 CONECT N 2 C C1 CONECT N1 3 C1 C10 C2 CONECT C10 4 N1 C9 H101 H102 CONECT C9 4 C10 C4 H91C H92C CONECT C4 4 C9 C3 N2 C5 CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 N1 C3 H21C H22C CONECT N2 3 C4 C8 H2 CONECT C8 4 N2 C7 H81C H82C CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C4 C6 H51C H52C CONECT H12 1 C12 CONECT H4 1 N4 CONECT H 1 C CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 N2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 END HET SIJ 40 HETNAM SIJ 6-(1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE FORMUL SIJ C14 H20 N6 RESIDUE SIL 41 CONECT C1 3 C2 H11 H12 CONECT C2 3 C1 C5 H2 CONECT C5 4 C2 C7 H51 H52 CONECT C7 4 C5 C10 H71 H72 CONECT C10 4 C7 C13 H101 H102 CONECT C13 4 C10 P16 H131 H132 CONECT P16 4 C13 O20 O21 O1 CONECT O20 1 P16 CONECT O21 2 P16 C23 CONECT C23 4 O21 C24 H231 H232 CONECT C24 4 C23 C27 O28 H24 CONECT C27 4 C24 O31 H271 H272 CONECT O28 2 C24 C30 CONECT C30 4 O28 O31 C34 C38 CONECT O31 2 C27 C30 CONECT C34 4 C30 H341 H342 H343 CONECT C38 4 C30 H381 H382 H383 CONECT O1 2 P16 HO1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT HO1 1 O1 END HET SIL 41 HETSYN SIL O-[(S)-1,2-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOSP HETSYN 2 SIL HONATE, O-[(S)-IPG] 6-HEXENYL PHOSPHONATE HETNAM SIL [(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HE HETNAM 2 SIL X-5-ENYLPHOSPHONATE FORMUL SIL C12 H23 O5 P1 RESIDUE SIM 71 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT O3 2 C3 HO3 CONECT O5 2 C5 HO5 CONECT O14 2 C14 C18 CONECT O18 1 C18 CONECT C1 3 O1A O1B C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C13 H8 CONECT C9 4 C8 C10 C9A H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 4 C17 C15 C24 H16 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 O14 C15 C13 H14 CONECT C13 4 C8 C12 C14 H13 CONECT C9A 4 C9 H9A1 H9A2 H9A3 CONECT C18 3 O14 O18 C19 CONECT C19 4 C18 C20 C22 C23 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C19 H221 H222 H223 CONECT C23 4 C19 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9A3 1 C9A CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET SIM 71 HETSYN SIM DIMETHYL-COMPACTIN HETNAM SIM Simvastatin acid FORMUL SIM C25 H40 O6 RESIDUE SIN 14 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O3 O4 CONECT O3 1 C4 CONECT O4 2 C4 HO4 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO4 1 O4 END HET SIN 14 HETNAM SIN SUCCINIC ACID FORMUL SIN C4 H6 O4 RESIDUE SIO 53 CONECT OA4 1 CA4 CONECT CA4 3 OA4 CM4 O4 CONECT CM4 4 CA4 HM4 HM4A HM4B CONECT O4 2 CA4 C4 CONECT C4 4 O4 C5 C3 H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H11 H11A H11B CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 O2 C1 O6 CONECT O2 2 C2 CM2 CONECT CM2 4 O2 HM2 HM2A HM2B CONECT C1 3 C2 O1 O3 CONECT O1 2 C1 HO1 CONECT O3 1 C1 CONECT O6 2 C2 C6 CONECT C6 4 C5 O6 C7 H6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H9 H9A CONECT O9 2 C9 CA9 CONECT CA9 3 O9 OA9 CM9 CONECT OA9 1 CA9 CONECT CM9 4 CA9 HM9 HM9A HM9B CONECT HM4 1 CM4 CONECT HM4A 1 CM4 CONECT HM4B 1 CM4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HM9 1 CM9 CONECT HM9A 1 CM9 CONECT HM9B 1 CM9 END HET SIO 53 HETNAM SIO methyl 4,9-di-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-gl HETNAM 2 SIO ycero-alpha-D-galacto-non-2-ulopyranosidonic acid FORMUL SIO C16 H25 N1 O11 RESIDUE SIR 107 CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 C1A C4A CO CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A CMA CDA C3A CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CDA 4 C2A CEA HDA1 HDA2 CONECT CEA 3 CDA O4A O3A CONECT O4A 2 CEA H4A CONECT O3A 1 CEA CONECT CAA 4 CBA C3A HAA1 HAA2 CONECT CBA 4 CAA CCA HBA1 HBA2 CONECT CCA 3 CBA O1A O2A CONECT O1A 1 CCA CONECT O2A 2 CCA H2A CONECT C4A 3 CHB NA C3A CONECT NB 3 C4B CO C1B CONECT C2B 4 CMB CDB C3B C1B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CDB 4 C2B CEB HDB1 HDB2 CONECT CEB 3 CDB O3B O4B CONECT O3B 2 CEB HA CONECT O4B 1 CEB CONECT CAB 4 CBB C3B HAB1 HAB2 CONECT CBB 4 CAB CCB HBB1 HBB2 CONECT CCB 3 CBB O1B O2B CONECT O1B 2 CCB HB CONECT O2B 1 CCB CONECT C4B 3 CHC NB C3B CONECT NC 3 C1C C4C CO CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C CDC C3C CONECT CDC 4 C2C CEC HDC1 HDC2 CONECT CEC 3 CDC O3C O4C CONECT O3C 2 CEC H3C CONECT O4C 1 CEC CONECT C3C 3 C2C CAC C4C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC CCC HBC1 HBC2 CONECT CCC 3 CBC O1C O2C CONECT O1C 1 CCC CONECT O2C 2 CCC H2C CONECT C4C 3 CHD NC C3C CONECT ND 3 C1D CO C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D CAD C3D CONECT CAD 4 C2D CBD HAD1 HAD2 CONECT CBD 4 CAD CCD HBD1 HBD2 CONECT CCD 3 CBD O1D O2D CONECT O1D 1 CCD CONECT O2D 2 CCD H2D CONECT C3D 3 C2D CDD C4D CONECT CDD 4 C3D CED HDD1 HDD2 CONECT CED 3 CDD O4D O3D CONECT CO 4 NA NB NC ND CONECT C3B 3 C2B CAB C4B CONECT O4D 2 CED H4D CONECT C1B 4 CHB NB C2B H1B CONECT O3D 1 CED CONECT C3A 4 C2A CAA C4A H3A CONECT C4D 3 CHA ND C3D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT H1B 1 C1B CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HDA1 1 CDA CONECT HDA2 1 CDA CONECT H3A 1 C3A CONECT H4A 1 O4A CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HDB1 1 CDB CONECT HDB2 1 CDB CONECT HA 1 O3B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HB 1 O1B CONECT HDC1 1 CDC CONECT HDC2 1 CDC CONECT H3C 1 O3C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT H2C 1 O2C CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT HDD1 1 CDD CONECT HDD2 1 CDD CONECT H4D 1 O4D END HET SIR 107 HETNAM SIR COBALT SIROHYDROCHLORIN FORMUL SIR C42 H44 Co1 N4 O16 2+ RESIDUE SIS 68 CONECT C11 4 C21 O11 O51 H1 CONECT C12 4 C22 C62 N12 H2 CONECT C13 4 C23 O53 O62 H3 CONECT C21 4 C11 C31 N21 H4 CONECT C22 4 C12 C32 H5 H6 CONECT C23 4 C13 C33 O23 H7 CONECT C31 4 C21 C41 H8 H9 CONECT C32 4 C22 C42 N32 H10 CONECT C33 4 C23 C43 N33 H11 CONECT C41 3 C31 C51 H12 CONECT C42 4 C32 C52 O11 H13 CONECT C43 4 C33 C53 C83 O43 CONECT C51 3 C41 C61 O51 CONECT C52 4 C42 C62 O52 H14 CONECT C53 4 C43 O53 H15 H16 CONECT C61 4 C51 N61 H17 H18 CONECT C62 4 C12 C52 O62 H19 CONECT C83 4 C43 H20 H21 H22 CONECT C93 4 N33 H23 H24 H25 CONECT N12 3 C12 H26 H27 CONECT N21 3 C21 H29 H30 CONECT N32 3 C32 H32 H33 CONECT N33 3 C33 C93 H35 CONECT N61 3 C61 H37 H38 CONECT O11 2 C11 C42 CONECT O23 2 C23 H40 CONECT O43 2 C43 H41 CONECT O51 2 C11 C51 CONECT O52 2 C52 H42 CONECT O53 2 C13 C53 CONECT O62 2 C13 C62 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C23 CONECT H8 1 C31 CONECT H9 1 C31 CONECT H10 1 C32 CONECT H11 1 C33 CONECT H12 1 C41 CONECT H13 1 C42 CONECT H14 1 C52 CONECT H15 1 C53 CONECT H16 1 C53 CONECT H17 1 C61 CONECT H18 1 C61 CONECT H19 1 C62 CONECT H20 1 C83 CONECT H21 1 C83 CONECT H22 1 C83 CONECT H23 1 C93 CONECT H24 1 C93 CONECT H25 1 C93 CONECT H26 1 N12 CONECT H27 1 N12 CONECT H29 1 N21 CONECT H30 1 N21 CONECT H32 1 N32 CONECT H33 1 N32 CONECT H35 1 N33 CONECT H37 1 N61 CONECT H38 1 N61 CONECT H40 1 O23 CONECT H41 1 O43 CONECT H42 1 O52 END HET SIS 68 HETSYN SIS Sisomicin HETNAM SIS (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(ami HETNAM 2 SIS nomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclo HETNAM 3 SIS hexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabino HETNAM 4 SIS pyranoside FORMUL SIS C19 H37 N5 O7 RESIDUE SJ1 61 CONECT N1 2 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT N3 3 C2 C3 H3 CONECT C3 4 N3 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 N4 H6 CONECT C7 3 C6 O1 H7 CONECT O1 1 C7 CONECT N4 3 C6 C8 H4 CONECT C8 3 N4 O2 C9 CONECT O2 1 C8 CONECT C9 4 C8 C10 N5 H9 CONECT C10 4 C9 H101 H102 H103 CONECT N5 3 C9 C11 H5 CONECT C11 3 N5 O3 C12 CONECT O3 1 C11 CONECT C12 4 C11 C13 N6 H12 CONECT C13 4 C12 O4 H131 H132 CONECT O4 2 C13 HB CONECT N6 3 C12 C14 HA CONECT C14 3 N6 O5 O6 CONECT O5 1 C14 CONECT O6 2 C14 C15 CONECT C15 4 O6 C16 H151 H152 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT H1 1 N1 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3 1 N3 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 N4 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H5 1 N5 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HB 1 O4 CONECT HA 1 N6 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SJ1 61 HETNAM SJ1 N-(ISOBUTOXYCARBONYL)-D-SERYL-N-((1S)-4-{[AMINO(IMINO)M HETNAM 2 SJ1 ETHYL]AMINO}-1-FORMYLBUTYL)-L-ALANINAMIDE FORMUL SJ1 C17 H32 N6 O6 RESIDUE SJJ 38 CONECT C5 3 C4 C6 H5 CONECT C7 3 C8 C6 H7 CONECT C4 3 C5 C3 H4 CONECT C8 3 C7 C3 H8 CONECT C19 3 C20 C18 H19 CONECT C23 3 C22 C18 H23 CONECT C20 3 C19 N21 H20 CONECT C22 3 C23 N21 H22 CONECT C11 3 N12 O10 H11 CONECT C6 3 C5 C7 C9 CONECT C18 3 C19 C23 C17 CONECT C3 3 C4 C8 O2 CONECT C9 3 C6 C13 O10 CONECT C13 3 C9 C14 N12 CONECT C14 3 C13 N16 O15 CONECT C1 4 O2 H11C H12C H13C CONECT C17 4 C18 N16 H171 H172 CONECT N21 2 C20 C22 CONECT N12 2 C11 C13 CONECT N16 3 C14 C17 H16 CONECT O15 1 C14 CONECT O10 2 C11 C9 CONECT O2 2 C3 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 N16 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 END HET SJJ 38 HETNAM SJJ 5-(4-METHOXYPHENYL)-N-(PYRIDIN-4-YLMETHYL)-1,3-OXAZOLE- HETNAM 2 SJJ 4-CARBOXAMIDE FORMUL SJJ C17 H15 N3 O3 RESIDUE SJP 98 CONECT C1 4 C2 O1 O5 H1 CONECT C10 4 C11 C9 O1 H2 CONECT C11 4 C10 C12 O11 H3 CONECT C12 4 C11 C7 O12 H4 CONECT C13 4 C14 O11 O16 H5 CONECT C14 4 C13 C15 O14 H6 CONECT C15 4 C14 C16 O18 H7 CONECT C16 4 C15 C17 O16 H8 CONECT C17 4 C16 O17 H9 H10 CONECT C18 4 C19 O18 O22 H11 CONECT C19 4 C18 C20 N23 H12 CONECT C2 4 C1 C3 N2 H13 CONECT C20 4 C19 C21 H14 H15 CONECT C21 4 C20 C22 H16 H17 CONECT C22 4 C21 C23 O22 H18 CONECT C23 4 C22 N19 H19 H20 CONECT C24 4 C27 C28 F99 H21 CONECT C26 3 C28 N7 O2 CONECT C27 4 C24 N3 H22 H23 CONECT C28 4 C24 C26 O19 H24 CONECT C3 4 C2 C4 H25 H26 CONECT C4 4 C3 C5 H27 H28 CONECT C5 4 C4 C6 O5 H29 CONECT C6 4 C5 N6 H30 H31 CONECT C7 4 C12 C8 N7 H32 CONECT C8 4 C7 C9 H33 H34 CONECT C9 4 C10 C8 N9 H35 CONECT F99 1 C24 CONECT N19 3 C23 H36 H37 CONECT N2 3 C2 H39 H40 CONECT N23 3 C19 H42 H43 CONECT N3 3 C27 H45 H46 CONECT N6 3 C6 H48 H49 CONECT N7 3 C26 C7 H51 CONECT N9 3 C9 H52 H53 CONECT O1 2 C1 C10 CONECT O11 2 C11 C13 CONECT O12 2 C12 H55 CONECT O14 2 C14 H56 CONECT O16 2 C13 C16 CONECT O17 2 C17 H57 CONECT O18 2 C15 C18 CONECT O19 2 C28 H58 CONECT O2 1 C26 CONECT O22 2 C18 C22 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C2 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C3 CONECT H26 1 C3 CONECT H27 1 C4 CONECT H28 1 C4 CONECT H29 1 C5 CONECT H30 1 C6 CONECT H31 1 C6 CONECT H32 1 C7 CONECT H33 1 C8 CONECT H34 1 C8 CONECT H35 1 C9 CONECT H36 1 N19 CONECT H37 1 N19 CONECT H39 1 N2 CONECT H40 1 N2 CONECT H42 1 N23 CONECT H43 1 N23 CONECT H45 1 N3 CONECT H46 1 N3 CONECT H48 1 N6 CONECT H49 1 N6 CONECT H51 1 N7 CONECT H52 1 N9 CONECT H53 1 N9 CONECT H55 1 O12 CONECT H56 1 O14 CONECT H57 1 O17 CONECT H58 1 O19 END HET SJP 98 HETNAM SJP (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-dia HETNAM 2 SJP mino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)o HETNAM 3 SJP xy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-thre HETNAM 4 SJP o-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyc HETNAM 5 SJP lohexyl]-3-fluoro-2-hydroxybutanamide FORMUL SJP C27 H52 F1 N7 O11 RESIDUE SK1 59 CONECT N3 3 C11 C10 H3 CONECT N5 3 C18 H5N1 H5N2 CONECT C18 3 N5 N4 C14 CONECT N4 2 C18 H4 CONECT C14 3 C18 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C17 H12 CONECT C17 3 C12 C16 C11 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C11 4 N3 C17 H111 H112 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 4 C10 N2 C22 H8 CONECT N2 3 C8 C7 H2 CONECT C7 3 N2 O4 C5 CONECT O4 1 C7 CONECT C5 4 C7 C6 N1 H5 CONECT C6 4 C5 O3 H6C1 H6C2 CONECT O3 2 C6 HA CONECT N1 3 C5 S1 H1 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 4 S1 C4 H1C1 H1C2 CONECT C4 3 C1 C19 C3 CONECT C19 3 C4 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C2 H21 CONECT C2 3 C21 C3 HC CONECT C3 3 C4 C2 HB CONECT C22 4 C8 H221 H222 H223 CONECT H3 1 N3 CONECT H5N1 1 N5 CONECT H5N2 1 N5 CONECT H4 1 N4 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H8 1 C8 CONECT H2 1 N2 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HA 1 O3 CONECT H1 1 N1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HC 1 C2 CONECT HB 1 C3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET SK1 59 HETNAM SK1 N-(BENZYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BEN HETNAM 2 SK1 ZYL}-L-ALANINAMIDE FORMUL SK1 C21 H27 N5 O5 S1 RESIDUE SK2 50 CONECT O6 2 S1 HO6 CONECT S1 4 O6 O4 O5 N3 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N3 3 S1 C15 HN3 CONECT C15 3 N3 C16 C14 CONECT C16 3 C15 C1 H16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C2 CONECT C12 4 C13 N2 H121 H122 CONECT N2 3 C12 C4 C7 CONECT C4 4 N2 C5 C3 H4 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C6 HN1 CONECT C6 4 N1 H61 H62 H63 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 C13 C3 C1 CONECT C1 3 C16 C2 H1 CONECT C7 3 N2 O3 O2 CONECT O3 1 C7 CONECT O2 2 C7 C8 CONECT C8 4 O2 C11 H81 H82 CONECT C11 3 C8 C19 C18 CONECT C19 3 C11 C9 H19 CONECT C9 3 C19 C17 H9 CONECT C18 3 C11 C10 H18 CONECT C10 3 C18 C17 H10 CONECT C17 3 C9 C10 H17 CONECT HO6 1 O6 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H19 1 C19 CONECT H9 1 C9 CONECT H18 1 C18 CONECT H10 1 C10 CONECT H17 1 C17 END HET SK2 50 HETNAM SK2 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI HETNAM 2 SK2 NOLINE-2-CARBOXYLIC ACID BENZYL ESTER FORMUL SK2 C19 H21 N3 O6 S1 RESIDUE SK3 34 CONECT C5 4 N5 C4 C1 H5 CONECT N5 3 C5 C6 HN5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C5 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT C6 4 N5 C7 H61 H62 CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET SK3 34 HETNAM SK3 (1R,2R,3S,4S,5R)-5-(BENZYLAMINO)CYCLOPENTANE-1,2,3,4-TE HETNAM 2 SK3 TROL FORMUL SK3 C12 H17 N1 O4 RESIDUE SK4 43 CONECT O23 1 S18 CONECT S18 4 O23 O22 C21 C12 CONECT O22 1 S18 CONECT C21 4 S18 H21 H21A H21B CONECT C12 3 S18 C17 C6 CONECT C17 3 C12 C11 H17 CONECT C11 3 C17 C5 H11 CONECT C5 3 C11 N10 C2 CONECT N10 2 C5 C7 CONECT C7 3 N10 C13 H7 CONECT C13 3 C7 C8 C1 CONECT C8 3 C13 O14 N3 CONECT O14 1 C8 CONECT N3 3 C8 HN3 HN3A CONECT C2 3 C5 C6 C1 CONECT C6 3 C12 C2 H6 CONECT C1 3 C13 C2 N4 CONECT N4 3 C1 C9 HN4 CONECT C9 3 N4 C15 C16 CONECT C15 3 C9 C19 H15 CONECT C19 3 C15 O25 C24 CONECT O25 2 C19 C26 CONECT C26 4 O25 H26 H26A H26B CONECT C24 3 C19 C20 H24 CONECT C20 3 C24 C16 H20 CONECT C16 3 C9 C20 H16 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H15 1 C15 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H24 1 C24 CONECT H20 1 C20 CONECT H16 1 C16 END HET SK4 43 HETNAM SK4 4-[(3-methoxyphenyl)amino]-6-(methylsulfonyl)quinoline- HETNAM 2 SK4 3-carboxamide FORMUL SK4 C18 H17 N3 O4 S1 RESIDUE SK6 50 CONECT N01 2 C02 C06 CONECT C02 3 N01 C03 N07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C08 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C09 CONECT N07 3 C02 HN07 HN0A CONECT C08 4 C04 H08 H08A H08B CONECT C09 4 C06 C10 H09 H09A CONECT C10 4 C09 C11 H10 H10A CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C26 CONECT C16 3 C11 C15 H16 CONECT N17 3 C13 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 N21 C25 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 2 C15 N27 CONECT N27 1 C26 CONECT H03 1 C03 CONECT H05 1 C05 CONECT HN07 1 N07 CONECT HN0A 1 N07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET SK6 50 HETNAM SK6 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{[2-(pyridi HETNAM 2 SK6 n-2-yl)ethyl]amino}benzonitrile FORMUL SK6 C22 H23 N5 RESIDUE SK7 30 CONECT N1 3 C6 C1 C5 CONECT C6 4 N1 H1 H2 H3 CONECT O1 1 C1 CONECT O2 1 C2 CONECT N2 3 C1 C2 H4 CONECT C1 3 N1 O1 N2 CONECT C2 3 O2 N2 C3 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H5 H6 H7 CONECT C5 3 N1 C3 C11 CONECT C11 3 C5 C12 H8 CONECT C12 3 C11 C14 C13 CONECT C14 4 C12 O4 H11 H12 CONECT C13 4 C12 O3 H13 H14 CONECT O4 2 C14 H15 CONECT O3 2 C13 H16 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 N2 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C11 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 O4 CONECT H16 1 O3 END HET SK7 30 HETNAM SK7 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimet HETNAM 2 SK7 hylpyrimidine-2,4(1H,3H)-dione FORMUL SK7 C10 H14 N2 O4 RESIDUE SK8 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 F21 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 N11 CONECT C8 3 C7 N9 C15 CONECT N9 3 C8 C10 C14 CONECT C10 3 N9 N11 S12 CONECT N11 2 C7 C10 CONECT S12 2 C10 C13 CONECT C13 4 S12 C14 H5 H11 CONECT C14 4 N9 C13 H6 H12 CONECT C15 3 C8 C16 C20 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 N18 H8 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H9 CONECT C20 3 C15 C19 H10 CONECT F21 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C13 CONECT H12 1 C14 END HET SK8 33 HETSYN SK8 SKF-86002 HETNAM SK8 6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[ HETNAM 2 SK8 2,1-b][1,3]thiazole FORMUL SK8 C16 H12 F1 N3 S1 RESIDUE SKA 21 CONECT CL4 1 C4 CONECT C4 3 CL4 C5 C3 CONECT C5 3 C4 C11 C6 CONECT C11 4 C5 N10 H111 H112 CONECT N10 3 C11 C9 H10 CONECT C9 4 N10 C8 H91 H92 CONECT C8 4 C9 C6 H81 H82 CONECT C6 3 C5 C8 C1 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 CL3 CONECT CL3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 END HET SKA 21 HETSYN SKA SK&F 64139 HETNAM SKA 7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE FORMUL SKA C9 H9 Cl2 N1 RESIDUE SKD 37 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O6 O7 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C2 C7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO4 1 O4 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET SKD 37 HETSYN SKD 2,7-ANHYDRO-NEU5AC HETNAM SKD 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIO HETNAM 2 SKD XA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID FORMUL SKD C11 H17 N1 O8 RESIDUE SKE 39 CONECT S 4 O1 O2 N4 C6 CONECT C1 3 N1 N2 N6 CONECT F1 1 C11 CONECT N1 3 C1 HN1 HN1A CONECT O1 1 S CONECT C2 3 N2 N3 N5 CONECT F2 1 C15 CONECT N2 2 C1 C2 CONECT O2 1 S CONECT C3 3 N3 C4 C8 CONECT N3 3 C2 C3 HN3 CONECT O3 1 C9 CONECT C4 3 C3 C5 H4 CONECT N4 3 S HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT N5 2 C2 N6 CONECT C6 3 S C5 C7 CONECT N6 3 C1 N5 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 O3 N6 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 F1 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 F2 C10 C14 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET SKE 39 HETNAM SKE 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-t HETNAM 2 SKE riazol-3-yl}amino)benzenesulfonamide FORMUL SKE C15 H12 F2 N6 O3 S1 RESIDUE SKF 26 CONECT C4 3 C5 C9 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C7 S CONECT C7 3 C6 C8 HC7 CONECT S 4 C6 O1 O2 N CONECT C8 3 C7 C9 C1 CONECT C9 3 C4 C8 C3 CONECT O1 1 S CONECT O2 1 S CONECT N 3 S H1N H2N CONECT C1 4 C8 N1 HC11 HC12 CONECT C2 4 C3 N1 HC21 HC22 CONECT C3 4 C9 C2 HC31 HC32 CONECT N1 3 C1 C2 HN1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT H1N 1 N CONECT H2N 1 N CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HN1 1 N1 END HET SKF 26 HETNAM SKF 1,2,3,4-TETRAHYDRO-ISOQUINOLINE-7-SULFONIC ACID AMIDE FORMUL SKF C9 H12 N2 O2 S1 RESIDUE SKM 22 CONECT O12 2 C8 H12 CONECT C8 4 O12 C6 C9 H8 CONECT C6 4 C8 O7 C5 H6 CONECT O7 2 C6 HO7 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 C1 C10 CONECT C1 3 C4 O2 O3 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C10 3 C4 C9 H10 CONECT C9 4 C8 C10 O11 H9 CONECT O11 2 C9 H11 CONECT H12 1 O12 CONECT H8 1 C8 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H11 1 O11 END HET SKM 22 HETSYN SKM SHIKIMATE HETNAM SKM (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC HETNAM 2 SKM ACID FORMUL SKM C7 H10 O5 RESIDUE SKP 42 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C3 C5 O2 H4 CONECT C5 4 C4 C6 O3 H5 CONECT C6 4 C1 C5 H61 H62 CONECT C7 3 C1 O4 O5 CONECT O1 2 C3 P1 CONECT O2 2 C4 HO2 CONECT O3 2 C5 C8 CONECT O4 2 C7 HO4 CONECT O5 1 C7 CONECT P1 4 O1 O6 O7 O8 CONECT O6 1 P1 CONECT O7 2 P1 HO7 CONECT O8 2 P1 HO8 CONECT C8 4 O3 C9 C10 O14 CONECT C9 4 C8 H91 H92 H93 CONECT C10 3 C8 O9 O10 CONECT O9 1 C10 CONECT O10 2 C10 H10 CONECT P2 4 O11 O12 O13 O14 CONECT O11 1 P2 CONECT O12 2 P2 H12 CONECT O13 2 P2 H13 CONECT O14 2 C8 P2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H10 1 O10 CONECT H12 1 O12 CONECT H13 1 O13 END HET SKP 42 HETSYN SKP 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-SHIKIMATE-3-PHOSPH HETSYN 2 SKP ATE HETNAM SKP 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-4-HYDROXY-3-PHOSPH HETNAM 2 SKP ONOOXY-CYCLOHEX-1-ENECARBOXYLIC ACID FORMUL SKP C10 H16 O14 P2 RESIDUE SKY 45 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C9 H18 CONECT C9 3 C10 C18 C8 CONECT C8 3 C9 C7 N3 CONECT C7 3 C8 N1 H7 CONECT N3 2 C8 N2 CONECT N2 2 N3 N1 CONECT N1 3 C7 N2 C1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET SKY 45 HETNAM SKY 1-beta-D-glucopyranosyl-4-naphthalen-2-yl-1H-1,2,3-tria HETNAM 2 SKY zole FORMUL SKY C18 H19 N3 O5 RESIDUE SKZ 52 CONECT C1 4 O2 C3 C6 C7 CONECT O2 2 FE C1 CONECT C3 3 C1 O4 O5 CONECT O4 1 C3 CONECT O5 2 FE C3 CONECT C6 4 C1 C18 H6 H6A CONECT C7 4 C1 C8 H7 H7A CONECT C8 3 C7 O9 N28 CONECT O9 1 C8 CONECT C11 4 C12 C29 H11 H11A CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 O14 C15 CONECT O14 2 FE N13 CONECT C15 3 N13 O16 C17 CONECT O16 2 FE C15 CONECT C17 3 C15 H17 H17A CONECT C18 3 C6 O19 N26 CONECT O19 1 C18 CONECT C21 4 C22 C27 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 O24 C25 CONECT O24 2 FE N23 CONECT C25 3 N23 C26 O27 CONECT C26 3 C25 H26 H26A CONECT N26 3 C18 C27 HN26 CONECT C27 4 C21 N26 H27 H27A CONECT O27 2 FE C25 CONECT N28 3 C8 C29 HN28 CONECT C29 4 C11 N28 H29 H29A CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN26 1 N26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H29A 1 C29 END HET SKZ 52 HETSYN SKZ Schizokinen HETNAM SKZ [2-(hydroxy-kappaO)-4-[(3-{(hydroxy-kappaO)[1-(hydroxy- HETNAM 2 SKZ kappaO)ethenyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-k HETNAM 3 SKZ appaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2- HETNAM 4 SKZ oxoethyl}-4-oxobutanoato(6-)-kappaO]iron FORMUL SKZ C16 H22 Fe1 N4 O9 RESIDUE SL0 61 CONECT C1 4 C2 H733 H731 H732 CONECT C2 3 C1 O1 O2 CONECT O1 1 C2 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 C5 H23 CONECT C4 4 C3 O3 C10 H22 CONECT O3 2 C4 H1 CONECT C5 4 C3 O4 C8 H24 CONECT O4 2 C5 C6 CONECT C6 3 O4 O5 C7 CONECT O5 1 C6 CONECT C7 4 C6 H643 H642 H641 CONECT C8 4 C5 C9 O6 H25 CONECT C9 4 C8 H512 H513 H511 CONECT O6 2 C8 C10 CONECT C10 4 C4 O6 O7 H21 CONECT O7 2 C10 C11 CONECT C11 3 O7 C12 C13 CONECT C12 3 C11 O8 C25 CONECT O8 1 C12 CONECT C13 3 C11 C14 O10 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H12 CONECT C16 3 C15 C17 H13 CONECT C17 3 C16 O9 C18 CONECT O9 2 C17 H221 CONECT C18 3 C17 C19 H15 CONECT C19 3 C14 C18 H16 CONECT O10 2 C13 C20 CONECT C20 3 O10 C21 C25 CONECT C21 3 C20 C22 H8 CONECT C22 3 C21 O11 C23 CONECT O11 2 C22 H231 CONECT C23 3 C22 C24 H6 CONECT C24 3 C23 C25 O12 CONECT C25 3 C12 C20 C24 CONECT O12 2 C24 H241 CONECT H733 1 C1 CONECT H731 1 C1 CONECT H732 1 C1 CONECT H23 1 C3 CONECT H22 1 C4 CONECT H1 1 O3 CONECT H24 1 C5 CONECT H643 1 C7 CONECT H642 1 C7 CONECT H641 1 C7 CONECT H25 1 C8 CONECT H512 1 C9 CONECT H513 1 C9 CONECT H511 1 C9 CONECT H21 1 C10 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H8 1 C21 CONECT H6 1 C23 CONECT H221 1 O9 CONECT H231 1 O11 CONECT H241 1 O12 END HET SL0 61 HETSYN SL0 SL 0101-1 HETNAM SL0 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl HETNAM 2 SL0 3,4-di-O-acetyl-6-deoxy-alpha-L-mannopyranoside FORMUL SL0 C25 H24 O12 RESIDUE SL1 76 CONECT N1 3 C1 S H1 CONECT C1 4 N1 C2 N4 HA CONECT C2 3 C1 O1 N2 CONECT O1 1 C2 CONECT N2 3 C2 C3 C7 CONECT C3 4 N2 C4 H3C1 H3C2 CONECT C4 3 C3 O3 N3 CONECT O3 1 C4 CONECT N3 3 C4 C5 H3 CONECT C5 4 N3 C6 C20 H5 CONECT C6 3 C5 O2 H6 CONECT O2 1 C6 CONECT C7 3 N2 C9 C19 CONECT C9 3 C7 C8 C16 CONECT C8 3 C9 N4 C10 CONECT N4 2 C1 C8 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C9 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C7 C18 H19 CONECT C20 4 C5 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N5 H221 H222 CONECT N5 3 C22 C23 HB CONECT C23 3 N5 N6 N7 CONECT N6 3 C23 H6N1 H6N2 CONECT N7 2 C23 H7 CONECT S 4 N1 O4 O5 C24 CONECT O4 1 S CONECT O5 1 S CONECT C24 4 S C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H1 1 N1 CONECT HA 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HB 1 N5 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H7 1 N7 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET SL1 76 HETNAM SL1 N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-2- HETNAM 2 SL1 {(3R)-3-[(BENZYLSULFONYL)AMINO]-2-OXO-5-PHENYL-2,3-DIHY HETNAM 3 SL1 DRO-1H-1,4-BENZODIAZEPIN-1-YL}ACETAMIDE FORMUL SL1 C30 H33 N7 O5 S1 RESIDUE SL2 66 CONECT PB 4 O1B O2B O3A O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2 CONECT O3A 2 PB PA CONECT O3B 2 PB HO3 CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO1 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H51' H52' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3' H22' CONECT C2' 4 C3' C1' O3' H21' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT N6 3 C6 H61 H62 CONECT O3' 2 C2' C1 CONECT C1 3 O3' OC CA CONECT OC 1 C1 CONECT CA 3 C1 CB CE CONECT CB 3 CA CC HCB CONECT CC 4 CB CC1 CC2 ND CONECT CC1 4 CC H1CC H2CC H3CC CONECT CC2 4 CC H4CC H5CC H6CC CONECT ND 3 CC OR CE CONECT OR 2 ND HOR CONECT CE 4 CA ND CE1 CE2 CONECT CE1 4 CE H1CE H2CE H3CE CONECT CE2 4 CE H4CE H5CE H6CE CONECT H51' 1 C5' CONECT H52' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H22' 1 C3' CONECT H21' 1 C2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT HCB 1 CB CONECT H1CC 1 CC1 CONECT H2CC 1 CC1 CONECT H3CC 1 CC1 CONECT H4CC 1 CC2 CONECT H5CC 1 CC2 CONECT H6CC 1 CC2 CONECT HOR 1 OR CONECT H1CE 1 CE1 CONECT H2CE 1 CE1 CONECT H3CE 1 CE1 CONECT H4CE 1 CE2 CONECT H5CE 1 CE2 CONECT H6CE 1 CE2 CONECT HO1 1 O2A CONECT HO2 1 O2B CONECT HO3 1 O3B END HET SL2 66 HETNAM SL2 3'-DEOXY-2'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL HETNAM 2 SL2 ) ADENOSINE 5'-DIPHOSPHATE FORMUL SL2 C19 H28 N6 O11 P2 RESIDUE SL3 66 CONECT N6 3 C6 H61 H62 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H21' H22' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H51' H52' CONECT O5' 2 C5' PA CONECT PA 4 O5' O2A O1A O3A CONECT O2A 1 PA CONECT O1A 2 PA HO3 CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O3B CONECT O2B 1 PB CONECT O1B 2 PB HO1 CONECT O3B 2 PB HO2 CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' C1 CONECT C1 3 O3' OC CA CONECT OC 1 C1 CONECT CA 3 C1 CB CE CONECT CB 3 CA CC HCB CONECT CC 4 CB CC1 CC2 ND CONECT CC1 4 CC H1CC H2CC H3CC CONECT CC2 4 CC H4CC H5CC H6CC CONECT ND 3 CC OR CE CONECT OR 2 ND HOR CONECT CE 4 CA ND CE2 CE1 CONECT CE2 4 CE H4CE H5CE H6CE CONECT CE1 4 CE H1CE H2CE H3CE CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H21' 1 C2' CONECT H22' 1 C2' CONECT H4' 1 C4' CONECT H51' 1 C5' CONECT H52' 1 C5' CONECT H3' 1 C3' CONECT HCB 1 CB CONECT H1CC 1 CC1 CONECT H2CC 1 CC1 CONECT H3CC 1 CC1 CONECT H4CC 1 CC2 CONECT H5CC 1 CC2 CONECT H6CC 1 CC2 CONECT HOR 1 OR CONECT H4CE 1 CE2 CONECT H5CE 1 CE2 CONECT H6CE 1 CE2 CONECT H1CE 1 CE1 CONECT H2CE 1 CE1 CONECT H3CE 1 CE1 CONECT HO1 1 O1B CONECT HO2 1 O3B CONECT HO3 1 O1A END HET SL3 66 HETNAM SL3 2'-DEOXY-3'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL HETNAM 2 SL3 ) ADENOSINE 5'-DIPHOSPHATE FORMUL SL3 C19 H28 N6 O11 P2 RESIDUE SL5 29 CONECT C 3 O CA OXT CONECT N 3 C5 CA HN CONECT O 1 C CONECT C5 4 N C6 OG1 H5 CONECT C6 4 C5 O7 H6 H6A CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 4 C8 O10 H9A H9B CONECT CA 4 C N CB HA CONECT CB 4 CA OG1 CG2 HB CONECT O10 2 C9 HO10 CONECT OG1 2 C5 CB CONECT CG2 4 CB HG2 HG2A HG2B CONECT OXT 2 C HXT CONECT HN 1 N CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HO10 1 O10 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HXT 1 OXT END HET SL5 29 HETNAM SL5 (2S,4S,5R)-2-[(2-hydroxyethoxy)methyl]-5-methyl-1,3-oxa HETNAM 2 SL5 zolidine-4-carboxylic acid FORMUL SL5 C8 H15 N1 O5 RESIDUE SL6 59 CONECT CL2 1 C19 CONECT C19 3 CL2 C18 C20 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 C15 CONECT C15 4 C16 C11 H151 H152 CONECT C11 4 C15 C10 C14 C12 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 N8 H91C H92C CONECT C14 3 C11 O27 C22 CONECT O27 1 C14 CONECT C22 3 C14 C23 H22 CONECT C23 3 C22 O28 C24 CONECT O28 2 C23 H28 CONECT C24 3 C23 O26 O25 CONECT O26 2 C24 H26 CONECT O25 1 C24 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N8 H131 H132 CONECT N8 3 C9 C13 C7 CONECT C7 4 N8 C2 H71C H72C CONECT C2 4 C7 C3 C1 H2 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C1 H61C H62C CONECT C1 4 C2 C6 H11C H12C CONECT H18 1 C18 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H22 1 C22 CONECT H28 1 O28 CONECT H26 1 O26 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 END HET SL6 59 HETNAM SL6 (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)p HETNAM 2 SL6 iperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic a HETNAM 3 SL6 cid FORMUL SL6 C23 H30 Cl1 N1 O4 RESIDUE SLA 32 CONECT C1 4 C2 C5 O8 H1 CONECT C2 4 C1 C3 C9 H2 CONECT C3 3 C2 N4 O10 CONECT N4 3 C3 C5 H3 CONECT C5 4 C1 N4 C6 C11 CONECT C6 3 C5 O7 H18 CONECT O7 1 C6 CONECT O8 2 C1 H4 CONECT C9 4 C2 H5 H6 H7 CONECT O10 1 C3 CONECT C11 4 C5 O12 C13 H8 CONECT O12 2 C11 H9 CONECT C13 4 C11 C14 C15 H10 CONECT C14 4 C13 H11 H12 H13 CONECT C15 4 C13 H14 H15 H16 CONECT H18 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 N4 CONECT H4 1 O8 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C11 CONECT H9 1 O12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C15 END HET SLA 32 HETSYN SLA (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]- HETSYN 2 SLA 4-methyl-5-oxopyrrolidine-2-carbaldehyde HETNAM SLA Omuralide, open form FORMUL SLA C10 H17 N1 O4 RESIDUE SLB 40 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91 H92 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT O10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT HOB1 1 O1B CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 END HET SLB 40 HETSYN SLB BETA-SIALIC ACID HETNAM SLB 5-N-ACETYL-BETA-D-NEURAMINIC ACID FORMUL SLB C11 H19 N1 O9 RESIDUE SLC 27 CONECT C4 3 O1 C2 N CONECT O1 1 C4 CONECT C2 3 C4 C3 C1 CONECT C3 3 C2 H31C H32C CONECT C1 4 C2 SE H11C H12C CONECT SE 2 C1 HSE CONECT N 3 C4 C8 C5 CONECT C8 4 N C9 C7 H8 CONECT C9 3 C8 O3 O2 CONECT O3 1 C9 CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 N C6 H51C H52C CONECT O2 2 C9 H2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HSE 1 SE CONECT H8 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H2 1 O2 END HET SLC 27 HETSYN SLC 1-[2-(SELANYLMETHYL)ACRYLOYL]-L-PROLINE HETNAM SLC SELENO-CAPTOPRIL FORMUL SLC C9 H13 N1 O3 Se1 RESIDUE SLD 65 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 N1 C4 CONECT C3 3 C1 C12 H3 CONECT N1 3 C2 C5 C6 CONECT C4 3 C2 C11 H4 CONECT C5 4 N1 C7 H5 H5A CONECT C6 3 N1 O1 O3 CONECT C7 4 C5 C8 O1 H7 CONECT C8 4 C7 N2 H8 H8A CONECT O1 2 C6 C7 CONECT N2 3 C8 C9 HN2 CONECT C9 3 N2 C10 O2 CONECT C10 4 C9 H10 H10A H10B CONECT O2 1 C9 CONECT O3 1 C6 CONECT C11 3 C4 C12 F1 CONECT C12 3 C3 C11 C2B CONECT F1 1 C11 CONECT C2B 3 C12 C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 4 C3B C5B H4B H4BA CONECT C5B 4 C4B CAS H5B H5BA CONECT CAS 4 C5B N5S HAS HASA CONECT N5S 3 CAS C0S HN5S CONECT C0S 3 N5S C9S O2S CONECT C9S 4 C0S C8S H9S H9SA CONECT O2S 1 C0S CONECT C8S 3 C9S C6S H8S CONECT C1S 3 O1S N2S C6S CONECT O1S 1 C1S CONECT N2S 3 C1S C3S HN2S CONECT C3S 3 N2S O3S N4S CONECT O3S 1 C3S CONECT N4S 2 C3S C5S CONECT C5S 3 N4S C7S C6S CONECT C7S 4 C5S H7S H7SA H7SB CONECT C6S 3 C8S C1S C5S CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN2 1 N2 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HN5S 1 N5S CONECT H9S 1 C9S CONECT H9SA 1 C9S CONECT H8S 1 C8S CONECT HN2S 1 N2S CONECT H7S 1 C7S CONECT H7SA 1 C7S CONECT H7SB 1 C7S END HET SLD 65 HETNAM SLD (3Z)-N-[(4E)-5-(4-{(5S)-5-[(acetylamino)methyl]-2-oxo-1 HETNAM 2 SLD ,3-oxazolidin-3-yl}-2-fluorophenyl)pent-4-en-1-yl]-3-(4 HETNAM 3 SLD -methyl-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene)pr HETNAM 4 SLD opanamide FORMUL SLD C25 H28 F1 N5 O6 RESIDUE SLE 24 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 CH C3 H2 CONECT CH 4 C2 S HH1 HH2 CONECT S 2 CH HS CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 CM C5 H4 CONECT CM 4 C4 HM1 HM2 HM3 CONECT C5 4 C4 H51 H52 H53 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT HS 1 S CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET SLE 24 HETNAM SLE 2-(THIOMETHYLENE)-4-METHYLPENTANOIC ACID FORMUL SLE C7 H14 O2 S1 RESIDUE SLF 136 CONECT C35 4 C34 H351 H352 H353 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 4 C32 C30 H311 H312 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 C28 H291 H292 CONECT C28 4 C29 C27 H281 H282 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 4 C26 C24 H251 H252 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 3 C19 O2 N CONECT O2 1 C18 CONECT N 3 C18 C1 HN CONECT C1 4 N C C2 H1 CONECT C 4 C1 O H1A H2A CONECT O 2 C C36 CONECT C36 4 O O8 C37 H36 CONECT O8 2 C36 C40 CONECT C40 4 O8 C41 C39 H40 CONECT C41 4 C40 O9 H411 H412 CONECT O9 2 C41 HO9 CONECT C39 4 C40 O7 C38 H39 CONECT O7 2 C39 HO7 CONECT C38 4 C39 O5 C37 H38 CONECT O5 2 C38 S CONECT S 4 O5 O6 O12 O13 CONECT O6 2 S HO6 CONECT O12 1 S CONECT O13 1 S CONECT C37 4 C36 C38 O4 H37 CONECT O4 2 C37 HO4 CONECT C2 4 C1 O1 C3 H2 CONECT O1 2 C2 HO1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C CONECT H2A 1 C CONECT H36 1 C36 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HO9 1 O9 CONECT H39 1 C39 CONECT HO7 1 O7 CONECT H38 1 C38 CONECT HO6 1 O6 CONECT H37 1 C37 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET SLF 136 HETNAM SLF SULFATE-3-D-GALACTOSYL-BETA-1-1-N-STEAROYL-D-SPHINGOSIN HETNAM 2 SLF E FORMUL SLF C42 H81 N1 O11 S1 RESIDUE SLI 27 CONECT N 3 C7 C8 HN CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C7 CONECT O2 1 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N C2 O2 CONECT C8 3 N C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT HN 1 N CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET SLI 27 HETNAM SLI 2-hydroxy-N-phenylbenzamide FORMUL SLI C13 H11 N1 O2 RESIDUE SLL 35 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT CK 4 CL CX HK HKA CONECT CL 4 CK CP HL HLA CONECT CP 3 CL OP1 OP2 CONECT CX 3 CK OX NZ CONECT OX 1 CX CONECT NZ 3 CE CX HNZ CONECT OP1 1 CP CONECT OP2 2 CP HOP2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HK 1 CK CONECT HKA 1 CK CONECT HL 1 CL CONECT HLA 1 CL CONECT HNZ 1 NZ CONECT HOP2 1 OP2 CONECT HXT 1 OXT END HET SLL 35 HETSYN SLL 6-N-succinyl-L-lysine HETNAM SLL (2S)-2-azanyl-6-[(4-hydroxy-4-oxo-butanoyl)amino]hexano HETNAM 2 SLL ic acid FORMUL SLL C10 H18 N2 O5 RESIDUE SLM 41 CONECT C1 3 C2 O1A N1 CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H91C H92C CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H111 H112 H113 CONECT N5 3 C5 C10 HB CONECT O1A 1 C1 CONECT O2 2 C2 H2 CONECT O4 2 C4 HA CONECT O6 2 C2 C6 CONECT O7 2 C7 HC CONECT O8 2 C8 HD CONECT O9 2 C9 H9 CONECT N1 3 C1 H11N H12N CONECT O10 1 C10 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HA 1 O4 CONECT H6 1 C6 CONECT HB 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HC 1 O7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HD 1 O8 CONECT H9 1 O9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET SLM 41 HETSYN SLM (2S,4S,5R,6R)-5-ACETAMIDO-2,4-DIHYDROXY-6-[(1R,2R)-1,2, HETSYN 2 SLM 3-TRIHYDROXYPROPYL]OXANE-2-CARBOXAMIDE HETNAM SLM SIALYLAMIDE FORMUL SLM C11 H20 N2 O8 RESIDUE SLN 67 CONECT O1B 2 PB H1B CONECT PB 4 O1B O2B O3B O3A CONECT O2B 2 PB H2B CONECT O3B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O2 CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O2 2 PA C2' CONECT C2' 4 O2 C1A C1' H21 CONECT C1A 4 C2' NB H1AA H2AA CONECT NB 3 C1A C1B HNB CONECT C1B 3 NB OC CA CONECT OC 1 C1B CONECT CA 4 C1B CB CE HCA CONECT CB 4 CA CC HCB1 HCB2 CONECT CC 4 CB CC1 CC2 ND CONECT CC1 4 CC H1CC H2CC H3CC CONECT CC2 4 CC H4CC H5CC H6CC CONECT ND 3 CC OR CE CONECT OR 2 ND HOR CONECT CE 4 CA ND CE1 CE2 CONECT CE1 4 CE H1CE H2CE H3CE CONECT CE2 4 CE H4CE H5CE H6CE CONECT C1' 4 C2' N1 H11 H12 CONECT N1 3 C1' CB1 HN1 CONECT CB1 3 N1 CB2 CB6 CONECT CB2 3 CB1 NN1 CB3 CONECT NN1 3 CB2 ON1 ON2 CONECT ON1 1 NN1 CONECT ON2 1 NN1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 NA1 CB5 CONECT NA1 2 CB4 NA2 CONECT NA2 2 NA1 NA3 CONECT NA3 1 NA2 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT H1B 1 O1B CONECT H2B 1 O2B CONECT H1A 1 O1A CONECT H21 1 C2' CONECT H1AA 1 C1A CONECT H2AA 1 C1A CONECT HNB 1 NB CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT H1CC 1 CC1 CONECT H2CC 1 CC1 CONECT H3CC 1 CC1 CONECT H4CC 1 CC2 CONECT H5CC 1 CC2 CONECT H6CC 1 CC2 CONECT HOR 1 OR CONECT H1CE 1 CE1 CONECT H2CE 1 CE1 CONECT H3CE 1 CE1 CONECT H4CE 1 CE2 CONECT H5CE 1 CE2 CONECT H6CE 1 CE2 CONECT H11 1 C1' CONECT H12 1 C1' CONECT HN1 1 N1 CONECT HB3 1 CB3 CONECT HB5 1 CB5 CONECT HB6 1 CB6 END HET SLN 67 HETSYN SLN (SL-NANDP) HETNAM SLN 1-(4-AZIDO-2-NITROPHENYL)AMINO-3-(1-OXYL-2,2,5,5-TETRAM HETNAM 2 SLN ETHYLPYRROLIDINYL-3-CARBAMIDO)-2-PROPYLDISPHOSPHATE FORMUL SLN C18 H29 N7 O11 P2 RESIDUE SLO 43 CONECT F 1 C12 CONECT S 4 O3 O4 C16 C20 CONECT C1 3 C3 C4 C6 CONECT O1 2 C17 HO1 CONECT C2 3 C3 C5 C7 CONECT O2 1 C17 CONECT C3 3 C1 C2 C10 CONECT O3 1 S CONECT C4 3 C1 C5 C8 CONECT O4 1 S CONECT C5 3 C2 C4 C9 CONECT C6 4 C1 C17 H6 H6A CONECT C7 3 C2 C11 H7 CONECT C8 3 C4 C12 H8 CONECT C9 3 C5 C13 H9 CONECT C10 4 C3 H10 H10A H10B CONECT C11 3 C7 C14 C15 CONECT C12 3 F C8 C13 CONECT C13 3 C9 C12 H13 CONECT C14 3 C11 C18 H14 CONECT C15 3 C11 C19 H15 CONECT C16 3 S C18 C19 CONECT C17 3 O1 O2 C6 CONECT C18 3 C14 C16 H18 CONECT C19 3 C15 C16 H19 CONECT C20 4 S H20 H20A H20B CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET SLO 43 HETSYN SLO sulindac sulfone HETNAM SLO 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl HETNAM 2 SLO )methylidene]inden-1-yl]ethanoic acid FORMUL SLO C20 H17 F1 O4 S1 RESIDUE SLP 12 CONECT SE 2 C2 HSE CONECT O1 1 C7 CONECT C2 4 SE C6 H2 H2A CONECT O2 2 C7 HO2 CONECT C6 4 C2 C7 H6 H6A CONECT C7 3 O1 O2 C6 CONECT HSE 1 SE CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H6A 1 C6 END HET SLP 12 HETNAM SLP 3-selanylpropanoic acid FORMUL SLP C3 H6 O2 Se1 RESIDUE SLQ 61 CONECT N1 2 C2 C6 CONECT O1 2 C15 HO1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C12 HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 CA' HN6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C9 4 N9 C10 C11 H9 CONECT N9 3 C4 C8 C9 CONECT C1' 3 C2' C6' CA' CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT C12 4 N2 C13 C15 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 O1 C12 H15 H15A CONECT C1B 3 N1B C2B C4' CONECT N1B 2 C1B C5B CONECT C2' 3 C1' C3' H2' CONECT C2B 3 C1B C3B H2B CONECT C3' 3 C2' C4' H3' CONECT C3B 3 C2B C4B H3B CONECT C4' 3 C1B C3' C5' CONECT C4B 3 C3B C5B H4B CONECT C5' 3 C4' C6' H5' CONECT C5B 3 N1B C4B H5B CONECT C6' 3 C1' C5' H6' CONECT CA' 4 N6 C1' HA' HA'A CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H2' 1 C2' CONECT H2B 1 C2B CONECT H3' 1 C3' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H6' 1 C6' CONECT HA' 1 CA' CONECT HA'A 1 CA' END HET SLQ 61 HETNAM SLQ (2S)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)ami HETNAM 2 SLQ no]-9H-purin-2-yl}amino)butan-1-ol FORMUL SLQ C24 H29 N7 O1 RESIDUE SLR 33 CONECT OXT 1 C6 CONECT C1 4 C2 C5 O8 H1 CONECT C2 4 C1 C3 C9 H2 CONECT C3 3 C2 N4 O10 CONECT N4 3 C3 C5 HN4 CONECT C5 4 C1 N4 C6 C11 CONECT C6 3 OXT C5 O7 CONECT O7 2 C6 HO7 CONECT O8 2 C1 HO8 CONECT C9 4 C2 H9 H9A H9B CONECT O10 1 C3 CONECT C11 4 C5 O12 C13 H11 CONECT O12 2 C11 HO12 CONECT C13 4 C11 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN4 1 N4 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET SLR 33 HETNAM SLR (3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-m HETNAM 2 SLR ethyl-5-oxo-D-proline FORMUL SLR C10 H17 N1 O5 RESIDUE SLT 82 CONECT O17 1 C17 CONECT C17 3 O17 C18 N12 CONECT C18 4 C17 H181 H182 H183 CONECT N12 3 C17 C12 H11 CONECT C12 4 N12 C13 C11 H12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 C9 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 H9 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C15 H10 CONECT C16 4 C15 O16 H161 H162 CONECT O16 2 C16 H16 CONECT C11 4 C12 O11 C10 H17 CONECT O11 2 C11 H18 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 O13 C10 C19 O9 CONECT C19 3 C9 O20 O19 CONECT O20 2 C19 H20 CONECT O19 1 C19 CONECT O9 2 C9 C3 CONECT C3 4 O9 C4 C2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O4 2 C4 HO4 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 O5 C2 O1 H1 CONECT O1 2 C1 C4A CONECT C4A 4 O1 C5A C3A H4A CONECT C5A 4 C4A O5A C6A H5A CONECT O5A 2 C5A C1A CONECT C6A 4 C5A O6A H6A1 H6A2 CONECT O6A 2 C6A H6A CONECT C3A 4 C4A O3A C2A H3A CONECT O3A 2 C3A H6 CONECT C2A 4 C3A O2A C1A H2A CONECT O2A 2 C2A H7 CONECT C1A 4 O5A C2A O1A H1A CONECT O1A 2 C1A H8 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H11 1 N12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H9 1 O14 CONECT H15 1 C15 CONECT H10 1 O15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H16 1 O16 CONECT H17 1 C11 CONECT H18 1 O11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H20 1 O20 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A 1 O6A CONECT H3A 1 C3A CONECT H6 1 O3A CONECT H2A 1 C2A CONECT H7 1 O2A CONECT H1A 1 C1A CONECT H8 1 O1A END HET SLT 82 HETSYN SLT LACTOSE SIALIC ACID; ALPHA(2,3) SIALYL LACTOSE HETNAM SLT 5-(ACETYLAMINO)-3,5-DIDEOXYNON-2-ULOPYRANONOSYL-(2->3)- HETNAM 2 SLT BETA-D-LYXO-HEXOPYRANOSYL-(1->4)HEXOPYRANOSE FORMUL SLT C23 H39 N1 O19 RESIDUE SLU 58 CONECT O39 1 C16 CONECT C16 3 O39 C14 N40 CONECT C14 3 C16 N15 C13 CONECT N15 2 C14 C11 CONECT C13 3 C14 S12 H13 CONECT S12 2 C13 C11 CONECT C11 3 N15 S12 C8 CONECT C8 3 C11 S9 N7 CONECT S9 2 C8 C4 CONECT C4 3 S9 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O10 C1 CONECT O10 2 C6 H10 CONECT C3 3 C4 N7 C2 CONECT N7 2 C8 C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT N40 3 C16 S17 H40 CONECT S17 4 N40 O18 O19 O20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT O20 2 S17 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 4 C21 C23 O26 H22 CONECT C23 4 C22 O27 C24 H23 CONECT O27 2 C23 H27 CONECT C24 4 C23 O28 C25 H24 CONECT O28 2 C24 H28 CONECT C25 4 C24 O26 N35 H25 CONECT O26 2 C22 C25 CONECT N35 3 C25 C32 C36 CONECT C32 3 N35 N31 C33 CONECT N31 2 C32 C30 CONECT C30 3 N31 N29 H30 CONECT N29 2 C30 C34 CONECT C33 3 C32 C34 N37 CONECT C34 3 N29 C33 N38 CONECT N38 3 C34 H381 H382 CONECT N37 2 C33 C36 CONECT C36 3 N35 N37 H36 CONECT H13 1 C13 CONECT H5 1 C5 CONECT H10 1 O10 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H40 1 N40 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H27 1 O27 CONECT H24 1 C24 CONECT H28 1 O28 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H381 1 N38 CONECT H382 1 N38 CONECT H36 1 C36 END HET SLU 58 HETNAM SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE FORMUL SLU C21 H18 N8 O8 S3 RESIDUE SLX 45 CONECT C1 3 C2 C9 C14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C5 O4 CONECT C5 3 C3 C8 O6 CONECT C8 3 C5 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C14 C13 CONECT C14 4 C1 N12 C16 H14 CONECT C16 4 C14 C17 H16 H16A CONECT C17 3 C16 C25 C18 CONECT C25 3 C17 C24 H25 CONECT C24 3 C25 C21 H24 CONECT C21 3 C24 O22 C19 CONECT O22 2 C21 C23 CONECT C23 4 O22 H23 H23A H23B CONECT C19 3 C21 O20 C18 CONECT O20 2 C19 HO20 CONECT C18 3 C17 C19 C13 CONECT C13 4 N12 C18 H13 H13A CONECT O6 2 C5 C7 CONECT C7 4 O6 H7 H7A H7B CONECT O4 2 C3 HO4 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HO20 1 O20 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HO4 1 O4 END HET SLX 45 HETSYN SLX (S)-scoulerine HETNAM SLX (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino HETNAM 2 SLX [3,2-a]isoquinoline-2,9-diol FORMUL SLX C19 H21 N1 O4 RESIDUE SLZ 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HXT 1 OXT END HET SLZ 22 HETNAM SLZ L-THIALYSINE FORMUL SLZ C5 H12 N2 O2 S1 RESIDUE SM 1 END HET SM 1 HETNAM SM SAMARIUM (III) ION FORMUL SM Sm1 3+ RESIDUE SM1 61 CONECT N6 3 C18 H6N1 H6N2 CONECT C18 3 N6 N5 N4 CONECT N5 2 C18 H51 CONECT N4 3 C18 C14 H4 CONECT C14 3 N4 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C17 H12 CONECT C17 3 C12 C16 C11 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C11 4 C17 N3 H111 H112 CONECT N3 3 C11 C10 H3 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 4 C10 C22 N2 H8 CONECT C22 4 C8 H221 H222 H223 CONECT N2 3 C8 C7 H2 CONECT C7 3 N2 C5 O4 CONECT C5 4 C7 C6 N1 H5 CONECT C6 4 C5 O3 H6C1 H6C2 CONECT O3 2 C6 HA CONECT N1 3 C5 S1 H1 CONECT O4 1 C7 CONECT O2 1 S1 CONECT S1 4 N1 O2 O1 C1 CONECT O1 1 S1 CONECT C1 4 S1 C4 H1C1 H1C2 CONECT C4 3 C1 C19 C3 CONECT C19 3 C4 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C2 H21 CONECT C2 3 C21 C3 HC CONECT C3 3 C4 C2 HB CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H51 1 N5 CONECT H4 1 N4 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H3 1 N3 CONECT H8 1 C8 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H2 1 N2 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HA 1 O3 CONECT H1 1 N1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HC 1 C2 CONECT HB 1 C3 END HET SM1 61 HETNAM SM1 N-(BENZYLSULFONYL)-D-SERYL-N-(4-{[AMINO(IMINO)METHYL]AM HETNAM 2 SM1 INO}BENZYL)-L-ALANINAMIDE FORMUL SM1 C21 H28 N6 O5 S1 RESIDUE SM2 36 CONECT CAF 3 CAC CAE HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAC SAD HAB CONECT SAD 2 CAB CAE CONECT CAE 3 CAF SAD CAG CONECT CAG 4 CAE CAH HAG1 HAG2 CONECT CAH 3 CAG OAI NAJ CONECT OAI 1 CAH CONECT NAJ 3 CAH CAK HAJ CONECT CAK 4 NAJ B CAL HAK CONECT B 3 CAK OAT OAO CONECT OAT 2 B HAT CONECT OAO 2 B HAO CONECT CAL 3 CAK CAQ CAM CONECT CAQ 3 CAL CAR HAQ CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAS HAN CONECT CAS 3 CAN CAR HAS CONECT CAR 3 CAQ CAS CAU CONECT CAU 3 CAR OAW OAV CONECT OAW 1 CAU CONECT OAV 2 CAU HAV CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAJ 1 NAJ CONECT HAK 1 CAK CONECT HAT 1 OAT CONECT HAO 1 OAO CONECT HAQ 1 CAQ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAS 1 CAS CONECT HAV 1 OAV END HET SM2 36 HETNAM SM2 (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYL HETNAM 2 SM2 BORONIC ACID FORMUL SM2 C14 H14 B1 N1 O5 S1 RESIDUE SM3 33 CONECT CAF 3 CAC CAE HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAC SAD HAB CONECT SAD 2 CAB CAE CONECT CAE 3 CAF SAD CAG CONECT CAG 4 CAE CAH HAG1 HAG2 CONECT CAH 3 CAG OAI NAJ CONECT OAI 1 CAH CONECT NAJ 3 CAH CAK HAJ CONECT CAK 4 NAJ B CAL HAK CONECT B 3 CAK OAT OAO CONECT OAT 2 B HAT CONECT OAO 2 B HAO CONECT CAL 3 CAK CAQ CAM CONECT CAQ 3 CAL CAR HAQ CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAS HAN CONECT CAS 3 CAN CAR HAS CONECT CAR 3 CAQ CAS HAR CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAJ 1 NAJ CONECT HAK 1 CAK CONECT HAT 1 OAT CONECT HAO 1 OAO CONECT HAQ 1 CAQ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAS 1 CAS CONECT HAR 1 CAR END HET SM3 33 HETNAM SM3 (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACI HETNAM 2 SM3 D FORMUL SM3 C13 H14 B1 N1 O3 S1 RESIDUE SM4 40 CONECT O24 2 C22 HO24 CONECT C22 3 O24 O23 C21 CONECT O23 1 C22 CONECT C21 3 C22 CAU H21 CONECT CAU 3 C21 CAR HAU CONECT CAR 3 CAU CAQ CAS CONECT CAQ 3 CAR CAL HAQ CONECT CAS 3 CAR CAN HAS CONECT CAN 3 CAS CAM HAN CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAQ CAM CAK CONECT CAK 4 CAL B N HAK CONECT B 3 CAK OAT OAO CONECT OAT 2 B HOAT CONECT OAO 2 B HOAO CONECT N 3 CAK CAH HN CONECT CAH 3 N OAI CAG CONECT OAI 1 CAH CONECT CAG 4 CAH CAE HAG1 HAG2 CONECT CAE 3 CAG CAF SAD CONECT CAF 3 CAE CAC HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAC SAD HAB CONECT SAD 2 CAE CAB CONECT HO24 1 O24 CONECT H21 1 C21 CONECT HAU 1 CAU CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HOAT 1 OAT CONECT HOAO 1 OAO CONECT HN 1 N CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAB 1 CAB END HET SM4 40 HETSYN SM4 (2E)-3-(3-{(R)-(DIHYDROXYBORYL)[(2-THIENYLACETYL)AMINO] HETSYN 2 SM4 METHYL}PHENYL)ACRYLIC ACID HETNAM SM4 (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVIN HETNAM 2 SM4 YL)-PHENYL) METHYLBORONIC ACID FORMUL SM4 C16 H16 B1 N1 O5 S1 RESIDUE SM5 51 CONECT C18 4 N4 C19 C23 H18 CONECT N4 3 C18 N3 C5 CONECT C14 3 C13 C15 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C17 C1 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 C24 CONECT C15 3 C14 C16 C26 CONECT C11 3 C10 C6 H11 CONECT N3 2 N4 C2 CONECT C10 3 C11 N9 H10 CONECT C8 3 C7 N9 H8 CONECT C22 4 N21 C23 H122 H222 CONECT C7 3 C8 C6 H7 CONECT C5 3 N4 C1 H5 CONECT C6 3 C11 C7 C2 CONECT C1 3 C12 C5 C2 CONECT C19 4 C18 C20 H119 H219 CONECT C20 4 C19 N21 H120 H220 CONECT C2 3 N3 C6 C1 CONECT N9 2 C10 C8 CONECT N21 3 C22 C20 H121 CONECT C23 4 C18 C22 H123 H223 CONECT C24 4 C16 C25 H24 H22 CONECT C25 4 C24 C26 H25 H23 CONECT C26 3 C15 C25 N27 CONECT N27 2 C26 O28 CONECT O28 2 N27 HO28 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H122 1 C22 CONECT H222 1 C22 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H123 1 C23 CONECT H223 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO28 1 O28 CONECT H121 1 N21 CONECT H22 1 C24 CONECT H23 1 C25 END HET SM5 51 HETNAM SM5 (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl HETNAM 2 SM5 )-2,3-dihydro-1H-inden-1-one oxime FORMUL SM5 C22 H23 N5 O1 RESIDUE SM6 43 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C8 N12 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C2 C8 H9 CONECT N10 3 C4 C11 HN10 CONECT C11 3 N10 C13 C16 CONECT N12 3 C7 O23 HN12 CONECT C13 3 C11 C14 C19 CONECT C14 3 C13 S15 C22 CONECT S15 2 C14 C16 CONECT C16 3 C11 S15 C17 CONECT C17 3 C16 O18 O24 CONECT O18 1 C17 CONECT C19 3 C13 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C14 N21 H22 CONECT O23 2 N12 HO23 CONECT O24 2 C17 C26 CONECT C25 4 C26 H25 H25A H25B CONECT C26 4 O24 C25 H26 H26A CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT HN12 1 N12 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HO23 1 O23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H8A 1 C8 END HET SM6 43 HETNAM SM6 ethyl 3-{[1-(hydroxyamino)-2H-inden-5-yl]amino}thieno[2 HETNAM 2 SM6 ,3-c]pyridine-2-carboxylate FORMUL SM6 C19 H17 N3 O3 S1 RESIDUE SM7 49 CONECT C1 3 C2 C5 C6 CONECT C2 3 C1 N3 C7 CONECT N3 2 C2 N4 CONECT N4 3 N3 C5 C13 CONECT C5 3 C1 N4 H5 CONECT C6 3 C1 C19 C23 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 N4 C14 C18 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C13 C17 H18 H18A CONECT C19 3 C6 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 C26 CONECT C23 3 C6 C22 H23 CONECT C24 3 C21 C25 N27 CONECT C25 3 C24 C26 C29 CONECT C26 3 C22 C25 H26 CONECT N27 2 C24 N28 CONECT N28 2 N27 C29 CONECT C29 3 C25 N28 H29 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H29 1 C29 END HET SM7 49 HETNAM SM7 6-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl] HETNAM 2 SM7 indeno[1,2-c]pyrazole FORMUL SM7 C23 H20 N6 RESIDUE SM8 108 CONECT CL4 1 C4G CONECT C4G 3 CL4 C4F C4H CONECT C4F 3 C4G O4B C4E CONECT O4B 2 C4F HO4B CONECT C4E 3 C4F C4D H4E CONECT C4D 3 C4E C4C H4D CONECT C4C 3 C4D C4H C4B CONECT C4H 3 C4G C4C O4C CONECT O1D 2 C1H HO1D CONECT O4C 2 C4H C4I CONECT C4I 3 O4C O4D C4A CONECT O4D 1 C4I CONECT C4B 3 C4C O4A C4A CONECT O4A 2 C4B HO4A CONECT C4A 3 C4I C4B N4 CONECT C1D 4 C1C O1B C1E H1D CONECT N4 3 C4A C3J HN4 CONECT C3J 3 N4 O3B C3I CONECT O3B 1 C3J CONECT C3I 3 C3J C3H H3I CONECT C3H 3 C3I C3G H3H CONECT C1N 4 C1O O1F C1H C1M CONECT C3G 3 C3H C3F H3G CONECT C3F 3 C3G C3E H3F CONECT C3E 3 C3F C3D H3E CONECT C3D 3 C3E C3C H3D CONECT C3C 3 C3D C3B H3C CONECT C3B 3 C3C C3A H3B CONECT C3A 3 C3B O3A O2D CONECT O3A 1 C3A CONECT O2D 2 C3A C2C CONECT C2C 4 O2D C2D C2B H2C CONECT C2D 4 C2C O2B C2E H2D CONECT O2B 2 C2D C2G CONECT C2G 3 O2B C2H O2C CONECT C2H 4 C2G H12H H22H H32H CONECT O2C 1 C2G CONECT C2E 4 C2D C2F O2A H2E CONECT C2F 4 C2E H12F H22F H32F CONECT O2A 2 C2E C2A CONECT C2B 4 C2C C2A H12B H22B CONECT C2A 4 O2A C2B C1A H2A CONECT C1A 3 C2A C1S C1B CONECT C1S 3 C1A C1R H1S CONECT C1R 3 C1S C1Q H1R CONECT C1Q 3 C1R C1P C1C CONECT C1P 3 C1Q O1G C1O CONECT O1G 1 C1P CONECT C1B 3 C1A O1A C1C CONECT O1A 2 C1B HO1A CONECT C1C 3 C1D C1Q C1B CONECT O1B 2 C1D HO1B CONECT C1E 4 C1D O1H C1O C1F CONECT O1H 2 C1E C1O CONECT C1O 4 C1N C1P C1E O1H CONECT O1F 2 C1N HO1F CONECT C1F 4 C1E O4E C1G H1F CONECT O4E 2 C1F HO4E CONECT C1G 4 C1F C1H H11G H21G CONECT C1H 4 O1D C1N C1G C1J CONECT C1J 4 C1H C1I H11J H21J CONECT C1I 3 C1J C1K C1L CONECT C1K 4 C1I H11K H21K H31K CONECT C1L 3 C1I C1M H1L CONECT C1M 3 C1N C1L O1C CONECT O1C 1 C1M CONECT HN4 1 N4 CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT H1D 1 C1D CONECT HO1D 1 O1D CONECT H1F 1 C1F CONECT HO1F 1 O1F CONECT H11G 1 C1G CONECT H21G 1 C1G CONECT H11J 1 C1J CONECT H21J 1 C1J CONECT H11K 1 C1K CONECT H21K 1 C1K CONECT H31K 1 C1K CONECT H1L 1 C1L CONECT H1R 1 C1R CONECT H1S 1 C1S CONECT H2A 1 C2A CONECT H12B 1 C2B CONECT H22B 1 C2B CONECT H2C 1 C2C CONECT H2D 1 C2D CONECT H2E 1 C2E CONECT H12F 1 C2F CONECT H22F 1 C2F CONECT H32F 1 C2F CONECT H12H 1 C2H CONECT H22H 1 C2H CONECT H32H 1 C2H CONECT H3B 1 C3B CONECT H3C 1 C3C CONECT H3D 1 C3D CONECT H3E 1 C3E CONECT H3F 1 C3F CONECT H3G 1 C3G CONECT H3H 1 C3H CONECT H3I 1 C3I CONECT HO4A 1 O4A CONECT HO4B 1 O4B CONECT H4D 1 C4D CONECT H4E 1 C4E CONECT HO4E 1 O4E END HET SM8 108 HETNAM SM8 SIMOCYCLINONE D8 FORMUL SM8 C46 H42 Cl1 N1 O18 RESIDUE SM9 84 CONECT C1 4 C2 N20 H1 H1A CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 N5 H3 H3A CONECT O4 2 C2 HO4 CONECT N5 3 C3 C6 S39 CONECT C6 4 N5 C7 H6 H6A CONECT C7 4 C6 O36 H7 H7A CONECT C8 3 C9 C13 S39 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C9 H15 H15A H15B CONECT C16 4 C17 C21 C22 C25 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C1 C19 C21 CONECT C21 4 C16 N20 H21 H21A CONECT C22 4 C16 C23 H22 H22A CONECT C23 4 C22 N24 H23 H23A CONECT N24 3 C23 C25 C26 CONECT C25 4 C16 N24 H25 H25A CONECT C26 3 N24 C27 N31 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 N29 C35 CONECT N29 2 C28 C30 CONECT C30 3 N29 N31 H30 CONECT N31 2 C26 C30 CONECT C32 3 C27 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C28 C34 H35 CONECT O36 2 C7 C38 CONECT C37 4 C38 H37 H37A H37B CONECT C38 4 O36 C37 H38 H38A CONECT S39 4 N5 C8 O40 O41 CONECT O40 1 S39 CONECT O41 1 S39 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 END HET SM9 84 HETNAM SM9 N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazol HETNAM 2 SM9 in-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimeth HETNAM 3 SM9 ylbenzenesulfonamide FORMUL SM9 C31 H43 N5 O4 S1 RESIDUE SMA 79 CONECT C2 3 C3 C9 O1 CONECT C3 3 C2 C3M C4 CONECT C3M 4 C3 H1 H2 H3 CONECT C4 3 C3 C4A O4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 O5 CONECT C5M 4 O5 H4 H5 H6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 C8 O7 CONECT C7M 4 O7 H8 H9 H10 CONECT C8 3 C7 C8A O8 CONECT C8A 3 C4A C8 O1 CONECT C9 4 C2 C10 H11 H12 CONECT C10 4 C9 C11 H13 H14 CONECT C11 4 C10 C12 C22 H15 CONECT C12 4 C11 C13 O12 H16 CONECT C13 4 C12 C14 C24 H17 CONECT C14 4 C13 C15 O14 H18 CONECT C15 3 C14 C16 H19 CONECT C16 3 C15 C17 H21 CONECT C17 3 C16 C18 H22 CONECT C18 3 C17 C19 H23 CONECT C19 3 C18 C20 C26 CONECT C20 3 C19 C21 H25 CONECT C21 4 C20 H26 H27 H28 CONECT C22 4 C11 H29 H30 H31 CONECT C23 4 O12 H32 H33 H34 CONECT C24 4 C13 H35 H36 H37 CONECT C25 4 O14 H38 H39 H40 CONECT C26 4 C19 H41 H42 H43 CONECT O1 2 C2 C8A CONECT O4 1 C4 CONECT O5 2 C5 C5M CONECT O7 2 C7 C7M CONECT O8 2 C8 H44 CONECT O12 2 C12 C23 CONECT O14 2 C14 C25 CONECT H1 1 C3M CONECT H2 1 C3M CONECT H3 1 C3M CONECT H4 1 C5M CONECT H5 1 C5M CONECT H6 1 C5M CONECT H7 1 C6 CONECT H8 1 C7M CONECT H9 1 C7M CONECT H10 1 C7M CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C22 CONECT H30 1 C22 CONECT H31 1 C22 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H34 1 C23 CONECT H35 1 C24 CONECT H36 1 C24 CONECT H37 1 C24 CONECT H38 1 C25 CONECT H39 1 C25 CONECT H40 1 C25 CONECT H41 1 C26 CONECT H42 1 C26 CONECT H43 1 C26 CONECT H44 1 O8 END HET SMA 79 HETNAM SMA STIGMATELLIN A FORMUL SMA C30 H42 O7 RESIDUE SMB 17 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C5 H3 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 C3 O1 O2 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT HO1 1 O1 END HET SMB 17 HETNAM SMB 2-METHYLBUTANOIC ACID FORMUL SMB C5 H10 O2 RESIDUE SMC 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CS CONECT CS 4 SG HCS1 HCS2 HCS3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HCS3 1 CS CONECT HXT 1 OXT END HET SMC 17 HETNAM SMC S-METHYLCYSTEINE FORMUL SMC C4 H9 N1 O2 S1 RESIDUE SMD 48 CONECT O12 2 C12 H5 CONECT C12 4 O12 C13 C11 H12 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 H4 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 H3 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 O16 H161 H162 CONECT O16 2 C16 H16 CONECT O15 2 C15 C11 CONECT C11 4 C12 O15 S22 H11 CONECT S22 2 C11 C22 CONECT C22 4 S22 C21 C23 H22 CONECT C21 4 C22 O21 O25 H21 CONECT O21 2 C21 C27 CONECT C27 4 O21 H271 H272 H273 CONECT O25 2 C21 C25 CONECT C23 4 C22 O23 C24 H23 CONECT O23 2 C23 H2 CONECT C24 4 C23 O24 C25 H24 CONECT O24 2 C24 H1 CONECT C25 4 O25 C24 C26 H25 CONECT C26 4 C25 O26 H261 H262 CONECT O26 2 C26 H26 CONECT H5 1 O12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H4 1 O13 CONECT H14 1 C14 CONECT H3 1 O14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H16 1 O16 CONECT H11 1 C11 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H23 1 C23 CONECT H2 1 O23 CONECT H24 1 C24 CONECT H1 1 O24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H26 1 O26 END HET SMD 48 HETNAM SMD METHYL-2-S-(ALPHA-D-MANNOPYRANOSYL)-2-THIO-ALPHA-D-MANN HETNAM 2 SMD OPYRANOSIDE FORMUL SMD C13 H24 O10 S1 RESIDUE SME 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB S HG2 HG3 CONECT S 3 CG OE CE CONECT OE 1 S CONECT CE 4 S HE1 HE2 HE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET SME 21 HETNAM SME METHIONINE SULFOXIDE FORMUL SME C5 H11 N1 O3 S1 RESIDUE SMF 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH CONECT CH 4 CZ S HH2 HH3 CONECT S 4 CH O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH2 1 CH CONECT HH3 1 CH CONECT HO3 1 O3 CONECT HXT 1 OXT END HET SMF 30 HETNAM SMF 4-SULFOMETHYL-L-PHENYLALANINE FORMUL SMF C10 H13 N1 O5 S1 RESIDUE SMG 31 CONECT O61 2 C6 H61 CONECT O62 1 C6 CONECT C6 3 O61 O62 C5 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT O31 1 C3 CONECT C3 3 C4 O31 N1 CONECT N1 3 C3 C1 HN1 CONECT O11 1 C2 CONECT O12 2 C2 H12 CONECT C2 3 O11 O12 C1 CONECT C1 4 N1 C2 CB H1 CONECT CB 4 C1 CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT H61 1 O61 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN1 1 N1 CONECT H12 1 O12 CONECT H1 1 C1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE END HET SMG 31 HETNAM SMG N-SUCCINYL METHIONINE FORMUL SMG C9 H15 N1 O5 S1 RESIDUE SMH 76 CONECT C1 3 C2 C6 O16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 C8 CONECT C8 4 O7 C9 C11 C15 CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C5 C9 O17 CONECT C11 4 C8 N12 H11 H11A CONECT N12 3 C11 C13 C18 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C8 C14 H15 H15A CONECT O16 2 C1 HO16 CONECT O17 1 C10 CONECT C18 4 N12 C19 H18 H18A CONECT C19 4 C18 O20 C21 H19 CONECT O20 2 C19 HO20 CONECT C21 4 C19 N22 H21 H21A CONECT N22 3 C21 C23 S33 CONECT C23 4 N22 C24 H23 H23A CONECT C24 4 C23 O36 H24 H24A CONECT C25 3 C26 C30 S33 CONECT C26 3 C25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 C31 CONECT C31 4 C30 H31 H31A H31B CONECT C32 4 C26 H32 H32A H32B CONECT S33 4 N22 C25 O34 O35 CONECT O34 1 S33 CONECT O35 1 S33 CONECT O36 2 C24 C38 CONECT C37 4 C38 H37 H37A H37B CONECT C38 4 O36 C37 H38 H38A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO16 1 O16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 END HET SMH 76 HETNAM SMH N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4 HETNAM 2 SMH -oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'- HETNAM 3 SMH yl]propyl}-2,6-dimethylbenzenesulfonamide FORMUL SMH C28 H38 N2 O7 S1 RESIDUE SMI 50 CONECT O1 2 C2 C6 CONECT C2 4 O1 C2M C3 H2 CONECT C2M 4 C2 H2M H2MA H2MB CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 O4A O4B CONECT C5 4 C4 O5 C6 O1B CONECT O5 2 C5 HO5 CONECT C6 4 O1 C5 O2B H6 CONECT O1B 2 C5 C7 CONECT O2B 2 C6 C12 CONECT C7 4 O1B C8 C12 H7 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 C8M HN8 CONECT C8M 4 N8 H8M H8MA H8MB CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 N10 C11 H10 CONECT N10 3 C10 C1M HN10 CONECT C1M 4 N10 H1M H1MA H1MB CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO11 CONECT C12 4 O2B C7 C11 H12 CONECT O4A 2 C4 HO4A CONECT O4B 2 C4 HO4B CONECT H2 1 C2 CONECT H2M 1 C2M CONECT H2MA 1 C2M CONECT H2MB 1 C2M CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H8MB 1 C8M CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HN10 1 N10 CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1MB 1 C1M CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT HO4A 1 O4A CONECT HO4B 1 O4B END HET SMI 50 HETSYN SMI (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(meth HETSYN 2 SMI ylamino)hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4 HETSYN 3 SMI ,4a,7,9(3H,10aH)-pentol HETNAM SMI SPECTINOMYCIN FORMUL SMI C14 H26 N2 O8 RESIDUE SMK 76 CONECT CAA 4 CB HAA HAAA HAAB CONECT CB 4 CAA CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA HN HNA CONECT C 3 CA O NAY CONECT O 1 C CONECT NAY 3 C CBI HNAY CONECT CBI 4 NAY CBB CBF HBI CONECT CBB 3 CBI OAF NBK CONECT OAF 1 CBB CONECT NBK 3 CBB CBG CBJ CONECT CBF 4 CBI CAS CAT HBF CONECT CAS 4 CBF CAQ HAS HASA CONECT CAQ 4 CAS NAB HAQ HAQA CONECT NAB 3 CAQ HNAB HNAA CONECT CAT 4 CBF CAU HAT HATA CONECT CAU 4 CAT CBG HAU HAUA CONECT CBG 4 NBK CAU CAV HBG CONECT CAV 4 CBG CAW HAV HAVA CONECT CAW 4 CAV CBJ HAW HAWA CONECT CBJ 4 NBK CAW CBA HBJ CONECT CBA 3 CBJ OAE NAX CONECT OAE 1 CBA CONECT NAX 3 CBA CBH HNAX CONECT CBH 4 NAX CBC CBD HBH CONECT CBC 3 CBH CAM CAN CONECT CAM 3 CBC CAI HAM CONECT CAI 3 CAM CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CAN HAJ CONECT CAN 3 CBC CAJ HAN CONECT CBD 3 CBH CAO CAP CONECT CAO 3 CBD CAK HAO CONECT CAK 3 CAO CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAP HAL CONECT CAP 3 CBD CAL HAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HNAY 1 NAY CONECT HBI 1 CBI CONECT HBF 1 CBF CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBG 1 CBG CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HBJ 1 CBJ CONECT HNAX 1 NAX CONECT HBH 1 CBH CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAP 1 CAP END HET SMK 76 HETNAM SMK (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-ami HETNAM 2 SMK noethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1 HETNAM 3 SMK ,2-a]azepine-3-carboxamide FORMUL SMK C29 H39 N5 O3 RESIDUE SML 18 CONECT C32 4 S33 H321 H322 H323 CONECT S33 4 C32 O34 O35 C36 CONECT O34 1 S33 CONECT O35 1 S33 CONECT C36 3 S33 C37 C41 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C36 C40 H411 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 END HET SML 18 HETNAM SML PHENYL METHYL SULFONE FORMUL SML C7 H8 O2 S1 RESIDUE SMM 54 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 4 CG CE C5' HD1 CONECT CE 4 SD HE1 HE2 HE3 CONECT C5' 4 SD C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C CXT CONECT CXT 4 OXT HXT1 HXT2 HXT3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 SD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HXT1 1 CXT CONECT HXT2 1 CXT CONECT HXT3 1 CXT END HET SMM 54 HETNAM SMM S-ADENOSYLMETHIONINE METHYL ESTER FORMUL SMM C16 H26 N6 O5 S1 RESIDUE SMN 19 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C10 O8 H7 CONECT C10 3 C7 O11 O12 CONECT O8 2 C7 HO8 CONECT O11 1 C10 CONECT O12 2 C10 HO2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT HO2 1 O12 END HET SMN 19 HETNAM SMN (S)-MANDELIC ACID FORMUL SMN C8 H8 O3 RESIDUE SMO 4 CONECT S 1 MO CONECT MO 3 S OM2 OM1 CONECT OM2 1 MO CONECT OM1 1 MO END HET SMO 4 HETNAM SMO DIOXOSULFIDOMOLYBDENUM(VI) ION FORMUL SMO Mo1 O2 S1 RESIDUE SMP 38 CONECT P 4 CMP OP1 O5' OP3 CONECT CMP 4 P HMP1 HMP2 HMP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HMP1 1 CMP CONECT HMP2 1 CMP CONECT HMP3 1 CMP CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET SMP 38 HETNAM SMP 2'-DEOXY-ADENOSINE-5'-SP-MONOMETHYLPHOSPHONATE FORMUL SMP C11 H16 N5 O5 P1 RESIDUE SMQ 90 CONECT O4 2 C3J HO4 CONECT C1A 3 C1B C1S C2A CONECT O1A 2 C1B HO1A CONECT C1B 3 C1A O1A C1C CONECT O1B 2 C1D HO1B CONECT C1C 3 C1B C1D C1Q CONECT O1C 2 C1F HO1C CONECT C1D 4 O1B C1C C1E H1D CONECT O1D 2 C1H HO1D CONECT C1E 4 C1D C1F O1H C1O CONECT O1E 1 C1M CONECT C1F 4 O1C C1E C1G H1F CONECT O1F 2 C1N HO1F CONECT C1G 4 C1F C1H H1G H1GA CONECT O1G 1 C1P CONECT C1H 4 O1D C1G C1I C1N CONECT O1H 2 C1E C1O CONECT C1I 4 C1H C1J H1I H1IA CONECT C1J 3 C1I C1K C1L CONECT C1K 4 C1J H1K H1KA H1KB CONECT C1L 3 C1J C1M H1L CONECT C1M 3 O1E C1L C1N CONECT C1N 4 O1F C1H C1M C1O CONECT C1O 4 C1E O1H C1N C1P CONECT C1P 3 O1G C1O C1Q CONECT C1Q 3 C1C C1P C1R CONECT C1R 3 C1Q C1S H1R CONECT C1S 3 C1A C1R H1S CONECT C2A 4 C1A O2A C2B H2A CONECT O2A 2 C2A C2E CONECT C2B 4 C2A C2C H2B H2BA CONECT O2B 2 C2D C2G CONECT C2C 4 C2B C2D O2D H2C CONECT O2C 1 C2G CONECT C2D 4 O2B C2C C2E H2D CONECT O2D 2 C2C C3A CONECT C2E 4 O2A C2D C2F H2E CONECT C2F 4 C2E H2F H2FA H2FB CONECT C2G 3 O2B O2C C2H CONECT C2H 4 C2G H2H H2HA H2HB CONECT C3A 3 O2D O3A C3B CONECT O3A 1 C3A CONECT C3B 3 C3A C3C H3B CONECT O3B 1 C3J CONECT C3C 3 C3B C3D H3C CONECT C3D 3 C3C C3E H3D CONECT C3E 3 C3D C3F H3E CONECT C3F 3 C3E C3G H3F CONECT C3G 3 C3F C3H H3G CONECT C3H 3 C3G C3I H3H CONECT C3I 3 C3H C3J H3I CONECT C3J 3 O4 O3B C3I CONECT HO4 1 O4 CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HO1C 1 O1C CONECT H1D 1 C1D CONECT HO1D 1 O1D CONECT H1F 1 C1F CONECT HO1F 1 O1F CONECT H1G 1 C1G CONECT H1GA 1 C1G CONECT H1I 1 C1I CONECT H1IA 1 C1I CONECT H1K 1 C1K CONECT H1KA 1 C1K CONECT H1KB 1 C1K CONECT H1L 1 C1L CONECT H1R 1 C1R CONECT H1S 1 C1S CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2C 1 C2C CONECT H2D 1 C2D CONECT H2E 1 C2E CONECT H2F 1 C2F CONECT H2FA 1 C2F CONECT H2FB 1 C2F CONECT H2H 1 C2H CONECT H2HA 1 C2H CONECT H2HB 1 C2H CONECT H3B 1 C3B CONECT H3C 1 C3C CONECT H3D 1 C3D CONECT H3E 1 C3E CONECT H3F 1 C3F CONECT H3G 1 C3G CONECT H3H 1 C3H CONECT H3I 1 C3I END HET SMQ 90 HETNAM SMQ SIMOCYCLINONE C4 FORMUL SMQ C37 H38 O15 RESIDUE SMR 79 CONECT C1 4 C2 C5 O6 C10 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N39 H4 H4A CONECT C5 4 C1 N39 H5 H5A CONECT O6 2 C1 C7 CONECT C7 3 O6 C8 C11 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C1 C9 H10 H10A CONECT C11 3 C7 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N15 CONECT C14 3 C8 C13 C17 CONECT N15 3 C13 N16 HN15 CONECT N16 2 N15 C17 CONECT C17 3 C14 N16 H17 CONECT C18 4 C19 N39 H18 H18A CONECT C19 4 C18 C20 O21 H19 CONECT C20 4 C19 N22 H20 H20A CONECT O21 2 C19 HO21 CONECT N22 3 C20 C23 S36 CONECT C23 4 N22 C24 H23 H23A CONECT C24 4 C23 O33 H24 H24A CONECT C25 3 C26 C30 S36 CONECT C26 3 C25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 C31 CONECT C31 4 C30 H31 H31A H31B CONECT C32 4 C26 H32 H32A H32B CONECT O33 2 C24 C35 CONECT C34 4 C35 H34 H34A H34B CONECT C35 4 O33 C34 H35 H35A CONECT S36 4 N22 C25 O37 O38 CONECT O37 1 S36 CONECT O38 1 S36 CONECT N39 3 C4 C5 C18 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO21 1 O21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HN15 1 N15 END HET SMR 79 HETNAM SMR N-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3 HETNAM 2 SMR ,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-e HETNAM 3 SMR thoxyethyl)-2,6-dimethylbenzenesulfonamide FORMUL SMR C29 H40 N4 O5 S1 RESIDUE SMS 37 CONECT S2 4 N1 O10 O9 O8 CONECT N1 3 S2 HN11 HN12 CONECT O10 1 S2 CONECT O9 1 S2 CONECT O8 2 S2 C1 CONECT C1 4 O8 C2 HC11 HC12 CONECT C2 4 C1 C3 O3 O1 CONECT C3 4 C2 C4 O2 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C5 O3 HC61 HC62 CONECT O3 2 C2 C6 CONECT O5 2 C5 S1 CONECT S1 4 O5 O7 O6 O4 CONECT O7 1 S1 CONECT O6 1 S1 CONECT O4 2 C4 S1 CONECT O2 2 C3 C7 CONECT C7 4 O2 C9 C8 O1 CONECT C9 4 C7 HC91 HC92 HC93 CONECT C8 4 C7 HC81 HC82 HC83 CONECT O1 2 C2 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 END HET SMS 37 HETNAM SMS SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O-SULFONYL HETNAM 2 SMS -BETA-FRUCTOPYRANOSE ESTER FORMUL SMS C9 H15 N1 O10 S2 RESIDUE SMT 47 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P H2P CONECT OP3 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H5A H5A1 H5A2 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB HA1 HA2 CONECT CB 4 CA' SC HB1 HB2 CONECT SC 2 CB CD CONECT CD 4 SC HD1 HD2 HD3 CONECT H2P 1 OP2 CONECT H3P 1 OP3 CONECT H5' 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5A 1 C5A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H6 1 C6 CONECT HA1 1 CA' CONECT HA2 1 CA' CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD END HET SMT 47 HETNAM SMT 2'-[(METHYLTHIO)ETHYLOXY]-THYMIDINE-5'-MONOPHOSPHATE FORMUL SMT C13 H21 N2 O9 P1 S1 RESIDUE SMX 49 CONECT C 3 O CA NBD CONECT N 3 CA CAU H1 CONECT O 1 C CONECT CA 4 C N CB H2 CONECT CB 4 CA NBD SAS H3 CONECT NBD 3 C CB CAX CONECT NBE 3 NAP CAA CAZ CONECT NAN 2 NAO NAP CONECT NAO 2 NAN CAZ CONECT NAP 2 NBE NAN CONECT CAA 4 NBE H4 H5 H6 CONECT OAB 1 CAT CONECT OAC 1 CAU CONECT OAE 2 CAT H7 CONECT OAF 2 CBA H17 CONECT CAG 3 CAH CAI H8 CONECT CAH 3 CAG CAJ H9 CONECT CAI 3 CAG CAK H10 CONECT CAJ 3 CAH CAY H11 CONECT CAK 3 CAI CAY H12 CONECT CAL 4 SAR CAV H13 H14 CONECT CAM 4 SAS CAV H15 H16 CONECT SAR 2 CAL CAZ CONECT SAS 2 CB CAM CONECT CAT 3 OAB OAE CAX CONECT CAU 3 N OAC CBA CONECT CAV 3 CAL CAM CAX CONECT CAX 3 NBD CAT CAV CONECT CAY 3 CAJ CAK CBA CONECT CAZ 3 NBE NAO SAR CONECT CBA 4 OAF CAU CAY H18 CONECT H1 1 N CONECT H2 1 CA CONECT H3 1 CB CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 OAE CONECT H8 1 CAG CONECT H9 1 CAH CONECT H10 1 CAI CONECT H11 1 CAJ CONECT H12 1 CAK CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 OAF CONECT H18 1 CBA END HET SMX 49 HETSYN SMX CEFAMANDOLE, free form HETNAM SMX (6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1 HETNAM 2 SMX -methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia- HETNAM 3 SMX 1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid FORMUL SMX C18 H18 N6 O5 S2 RESIDUE SMY 56 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 C9 CONECT C6 3 N1 C5 N11 CONECT C7 4 C4 S8 H7 H7A CONECT S8 2 C7 C9 CONECT C9 4 C5 S8 C10 H9 CONECT C10 4 C9 H10 H10A H10B CONECT N11 3 C6 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 N11 C15 H16 H16A CONECT C17 3 N14 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 N30 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 3 C20 C22 C25 CONECT C22 3 C21 N23 H22 CONECT N23 3 C22 C24 HN23 CONECT C24 3 N23 C25 C26 CONECT C25 3 C21 C24 C29 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C25 C28 H29 CONECT N30 3 C19 HN30 HN3A CONECT H2 1 C2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT HN23 1 N23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN30 1 N30 CONECT HN3A 1 N30 END HET SMY 56 HETNAM SMY (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrot HETNAM 2 SMY hieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan- HETNAM 3 SMY 2-amine FORMUL SMY C22 H26 N6 O1 S1 RESIDUE SMZ 28 CONECT C8 4 S1 H8 H8A H8B CONECT S1 2 C8 C7 CONECT C2 4 C1 N2 C3 H2 CONECT O2 2 C1 HO2 CONECT C4 4 C5 C3 H4 H4A CONECT C5 4 C4 N6 H5 H5A CONECT O1 1 C1 CONECT C1 3 C2 O2 O1 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 C4 H3 H3A CONECT N6 3 C5 C7 HN6 CONECT C7 3 S1 N6 N8 CONECT N8 2 C7 HN8 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN6 1 N6 CONECT HN8 1 N8 END HET SMZ 28 HETSYN SMZ S-methyl-L-thiocitrulline HETNAM SMZ N~5~-[(E)-imino(methylsulfanyl)methyl]-L-ornithine FORMUL SMZ C7 H15 N3 O2 S1 RESIDUE SN0 30 CONECT CA 4 C CB N1 HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG HD1A HD2 HD3 CONECT N1 3 CA C1 HN1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 OD1 OD2 CONECT OD1 2 C4 HD1 CONECT OD2 1 C4 CONECT HA 1 CA CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1A 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HD1 1 OD1 END HET SN0 30 HETNAM SN0 N-(3-CARBOXYPROPANOYL)-L-NORVALINE FORMUL SN0 C9 H15 N1 O5 RESIDUE SN1 21 CONECT CA2 3 CB2 C2 HA2 CONECT CB2 3 CA2 CG HB2 CONECT CG 3 CB2 CD1 CD2 CONECT CD1 3 CG CE1 OH2 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH1 CONECT OH1 2 CZ HH1 CONECT OH2 2 CD1 HH2 CONECT C2 3 CA2 O2 O1 CONECT O2 1 C2 CONECT O1 2 C2 HO1 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT HO1 1 O1 END HET SN1 21 HETNAM SN1 2,4-DIHYDROXY-TRANS CINNAMIC ACID FORMUL SN1 C9 H8 O4 RESIDUE SN2 34 CONECT C1 3 C2 C6 N3 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 N2 CONECT C7 4 C9 N3 HC71 HC72 CONECT C8 4 C10 N3 HC81 HC82 CONECT C9 4 C7 CL2 HC91 HC92 CONECT C10 4 C8 CL1 H101 H102 CONECT C13 3 C3 O4 N4 CONECT O1 1 N1 CONECT O2 1 N2 CONECT O3 1 N1 CONECT O4 1 C13 CONECT O5 1 N2 CONECT N1 3 C4 O1 O3 CONECT N2 3 C6 O2 O5 CONECT N3 3 C1 C7 C8 CONECT N4 3 C13 HN41 HN42 CONECT CL1 1 C10 CONECT CL2 1 C9 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET SN2 34 HETNAM SN2 5-[BIS-2(CHLORO-ETHYL)-AMINO]-2,4-DINTRO-BENZAMIDE FORMUL SN2 C11 H12 Cl2 N4 O5 RESIDUE SN3 87 CONECT C1 4 C2 C6 O46 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C10 H3 CONECT C4 4 C3 C5 N8 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 O7 H6 CONECT O7 2 C6 HO7 CONECT N8 3 C4 C9 C24 CONECT C9 4 N8 C10 C11 H9 CONECT C10 4 C3 C9 H101 H102 CONECT C11 3 C9 N12 O23 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C19 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C16 C18 C20 CONECT C18 4 N17 C19 H181 H182 CONECT C19 3 C15 C18 H192 CONECT C20 3 N17 N21 N22 CONECT N21 2 C20 HN21 CONECT N22 3 C20 H221 H222 CONECT O23 1 C11 CONECT C24 3 N8 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C27 N32 H26 CONECT C27 4 C26 C28 CL31 H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT CL31 1 C27 CONECT N32 3 C26 C33 HN32 CONECT C33 3 N32 C34 O43 CONECT C34 4 C33 O35 C37 H34 CONECT O35 2 C34 C36 CONECT C36 4 O35 H361 H362 H363 CONECT C37 4 C34 O38 H371 H372 CONECT O38 2 C37 S39 CONECT S39 4 O38 O40 O41 O42 CONECT O40 2 S39 HO40 CONECT O41 1 S39 CONECT O42 1 S39 CONECT O43 1 C33 CONECT O46 2 C1 HO46 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HN12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H192 1 C19 CONECT HN21 1 N21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN32 1 N32 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT HO40 1 O40 CONECT HO46 1 O46 END HET SN3 87 HETSYN SN3 CHLORODYSINOSIN HETNAM SN3 (R)-3-((2S,3R)-1-((2S,3AR,5S,6S,7AS)-2-(2-(1-CARBAMIMID HETNAM 2 SN3 OYL-2,5-DIHYDRO-1H-PYRROL-3-YL)ETHYLCARBAMOYL)-5,6-DIHY HETNAM 3 SN3 DROXYOCTAHYDRO-1H-INDOL-1-YL)-3-CHLORO-4-METHYL-1-OXOPE HETNAM 4 SN3 NTAN-2-YLAMINO)-2-METHOXY-3-OXOPROPYL HYDROGEN SULFATE FORMUL SN3 C26 H43 Cl1 N6 O10 S1 RESIDUE SN5 30 CONECT C1 4 C2 O5 O1 H1 CONECT S7 1 C7 CONECT C2 4 C1 C3 N2 HA CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT C7 3 S7 C8 N2 CONECT C8 4 C7 H81C H82C H83C CONECT N2 3 C2 C7 H2 CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O1 2 C1 HB CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H2 1 N2 CONECT HA 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HB 1 O1 CONECT HC 1 O3 CONECT H4 1 C4 CONECT HD 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET SN5 30 HETNAM SN5 2-deoxy-2-(ethanethioylamino)-beta-D-glucopyranose FORMUL SN5 C8 H15 N1 O5 S1 RESIDUE SN6 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C35 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 N11 CONECT N11 3 C10 C12 HN1 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C15 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 HN2 CONECT C21 3 N20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 N27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N27 3 C24 C28 HN7 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 3 C30 C32 C34 CONECT C32 3 N31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 4 N31 H341 H342 H343 CONECT C35 4 N7 H351 H352 H353 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN2 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN7 1 N27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET SN6 62 HETSYN SN6 SN6999 HETNAM SN6 1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLINIUM)AMINO)BENZAMID HETNAM 2 SN6 O]ANILINO]PYRIDINIUM FORMUL SN6 C29 H27 N5 O1 2+ RESIDUE SN7 66 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N36 CONECT N7 3 C3 C8 C35 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 N11 CONECT N11 3 C10 C12 HN1 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 N37 CONECT C17 3 C12 C16 H17 CONECT C18 3 C15 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 HN2 CONECT C21 3 N20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 N27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N27 3 C24 C28 HN7 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 N31 H30 CONECT N31 3 C30 C32 C34 CONECT C32 3 N31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 4 N31 H341 H342 H343 CONECT C35 4 N7 H351 H352 H353 CONECT N36 3 C6 H361 H362 CONECT N37 3 C16 H371 H372 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN1 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT HN2 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN7 1 N27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 N36 CONECT H362 1 N36 CONECT H371 1 N37 CONECT H372 1 N37 END HET SN7 66 HETSYN SN7 SN7167 HETNAM SN7 4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOLINIUM)AMINO]BENZAMI HETNAM 2 SN7 DO]ANILINO]-N-METHYLPYRIDINIUM MESYLATE FORMUL SN7 C29 H29 N7 O1 2+ RESIDUE SN8 83 CONECT CBG 3 CAU CBH CBF CONECT CAU 3 CBG CAZ HAU CONECT CAZ 3 CAU CAA CAM CONECT CAA 4 CAZ HAA1 HAA2 HAA3 CONECT CAM 3 CAZ CAQ HAM CONECT CAQ 3 CAM CBH HAQ CONECT CBH 3 CBG CAQ NBJ CONECT NBJ 3 CBH CAC CAT CONECT CAC 4 NBJ HAC1 HAC2 HAC3 CONECT CAT 4 NBJ CAP HAT HAT1 CONECT CAP 3 CAT CBF HAP CONECT CBF 3 CBG CAP NAX CONECT NAX 3 CBF CBC HAX CONECT CBC 4 NAX CAJ CAI HBC CONECT CAJ 4 CBC CAL HAJ HAJ1 CONECT CAL 4 CAJ CBE HAL HAL1 CONECT CAI 4 CBC CAK HAI HAI1 CONECT CAK 4 CAI CBE HAK HAK1 CONECT CBE 4 CAL CAK CAY HBE CONECT CAY 3 CBE OAD NAV CONECT OAD 1 CAY CONECT NAV 3 CAY CBA HAV CONECT CBA 4 NAV CAF CAE HBA CONECT CAF 4 CBA CAH HAF HAF1 CONECT CAH 4 CAF CBB HAH HAH1 CONECT CAE 4 CBA CAG HAE HAE1 CONECT CAG 4 CAE CBB HAG HAG1 CONECT CBB 4 CAH CAG NAW HBB CONECT NAW 3 CBB CBD HAW CONECT CBD 4 NAW CAN CAO HBD CONECT CAN 4 CBD CAR HAN HAN1 CONECT CAR 4 CAN NBI HAR HAR1 CONECT NBI 3 CAR CAB CAS CONECT CAB 4 NBI HAB1 HAB2 HAB3 CONECT CAS 4 NBI CAO HAS HAS1 CONECT CAO 4 CBD CAS HAO HAO1 CONECT HAU 1 CAU CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAT 1 CAT CONECT HAT1 1 CAT CONECT HAP 1 CAP CONECT HAX 1 NAX CONECT HBC 1 CBC CONECT HAJ 1 CAJ CONECT HAJ1 1 CAJ CONECT HAL 1 CAL CONECT HAL1 1 CAL CONECT HAI 1 CAI CONECT HAI1 1 CAI CONECT HAK 1 CAK CONECT HAK1 1 CAK CONECT HBE 1 CBE CONECT HAV 1 NAV CONECT HBA 1 CBA CONECT HAF 1 CAF CONECT HAF1 1 CAF CONECT HAH 1 CAH CONECT HAH1 1 CAH CONECT HAE 1 CAE CONECT HAE1 1 CAE CONECT HAG 1 CAG CONECT HAG1 1 CAG CONECT HBB 1 CBB CONECT HAW 1 NAW CONECT HBD 1 CBD CONECT HAN 1 CAN CONECT HAN1 1 CAN CONECT HAR 1 CAR CONECT HAR1 1 CAR CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAS 1 CAS CONECT HAS1 1 CAS CONECT HAO 1 CAO CONECT HAO1 1 CAO END HET SN8 83 HETSYN SN8 SN8315 HETNAM SN8 1,6-DIMETHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHEN HETNAM 2 SN8 YLCARBAMOYL)PHENYLAMINO)QUINOLINIUM FORMUL SN8 C30 H47 N5 O1 RESIDUE SN9 84 CONECT CAA 4 OAY HAA1 HAA2 HAA3 CONECT OAY 2 CAA CBG CONECT CBG 3 OAY CAF CBI CONECT CAF 3 CBG CAE HAF CONECT CAE 3 CAF CAR HAE CONECT CAR 3 CAE CBH HAR CONECT CBH 3 CAR CBI CBF CONECT CBI 3 CBG CBH NBK CONECT NBK 3 CBI CAC CAU CONECT CAC 4 NBK HAC1 HAC2 HAC3 CONECT CAU 4 NBK CAQ HAU HAU1 CONECT CAQ 3 CAU CBF HAQ CONECT CBF 3 CBH CAQ NAX CONECT NAX 3 CBF CBC HAX CONECT CBC 4 NAX CAL CAK HBC CONECT CAL 4 CBC CAN HAL HAL1 CONECT CAN 4 CAL CBE HAN HAN1 CONECT CAK 4 CBC CAM HAK HAK1 CONECT CAM 4 CAK CBE HAM HAM1 CONECT CBE 4 CAN CAM CAZ HBE CONECT CAZ 3 CBE OAD NAV CONECT OAD 1 CAZ CONECT NAV 3 CAZ CBA HAV CONECT CBA 4 NAV CAH CAG HBA CONECT CAH 4 CBA CAJ HAH HAH1 CONECT CAJ 4 CAH CBB HAJ HAJ1 CONECT CAG 4 CBA CAI HAG HAG1 CONECT CAI 4 CAG CBB HAI HAI1 CONECT CBB 4 CAJ CAI NAW HBB CONECT NAW 3 CBB CBD HAW CONECT CBD 4 NAW CAO CAP HBD CONECT CAO 4 CBD CAS HAO HAO1 CONECT CAS 4 CAO NBJ HAS HAS1 CONECT NBJ 3 CAS CAB CAT CONECT CAB 4 NBJ HAB1 HAB2 HAB3 CONECT CAT 4 NBJ CAP HAT HAT1 CONECT CAP 4 CBD CAT HAP HAP1 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAR 1 CAR CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAU 1 CAU CONECT HAU1 1 CAU CONECT HAQ 1 CAQ CONECT HAX 1 NAX CONECT HBC 1 CBC CONECT HAL 1 CAL CONECT HAL1 1 CAL CONECT HAN 1 CAN CONECT HAN1 1 CAN CONECT HAK 1 CAK CONECT HAK1 1 CAK CONECT HAM 1 CAM CONECT HAM1 1 CAM CONECT HBE 1 CBE CONECT HAV 1 NAV CONECT HBA 1 CBA CONECT HAH 1 CAH CONECT HAH1 1 CAH CONECT HAJ 1 CAJ CONECT HAJ1 1 CAJ CONECT HAG 1 CAG CONECT HAG1 1 CAG CONECT HAI 1 CAI CONECT HAI1 1 CAI CONECT HBB 1 CBB CONECT HAW 1 NAW CONECT HBD 1 CBD CONECT HAO 1 CAO CONECT HAO1 1 CAO CONECT HAS 1 CAS CONECT HAS1 1 CAS CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAT 1 CAT CONECT HAT1 1 CAT CONECT HAP 1 CAP CONECT HAP1 1 CAP END HET SN9 84 HETSYN SN9 SN8224 HETNAM SN9 8-METHOXY-1-METHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMIN HETNAM 2 SN9 O)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM FORMUL SN9 C30 H47 N5 O2 RESIDUE SNA 98 CONECT P1 4 O2 O3 O4 C5 CONECT O2 1 P1 CONECT O3 2 P1 HO3 CONECT O4 2 P1 HO4 CONECT C5 4 P1 F6 F7 C8 CONECT F6 1 C5 CONECT F7 1 C5 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C11 C15 H141 H142 CONECT C15 4 C14 N16 C17 H15 CONECT N16 3 C15 C31 H16 CONECT C17 3 C15 N18 O19 CONECT N18 3 C17 C20 H18 CONECT O19 1 C17 CONECT C20 4 N18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C49 H241 H242 CONECT N25 3 C26 C33 H25 CONECT C26 4 N25 C27 C31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 H30 CONECT C31 3 N16 C26 O32 CONECT O32 1 C31 CONECT C33 3 N25 O34 C46 CONECT O34 1 C33 CONECT P35 4 O36 O37 O38 C39 CONECT O36 1 P35 CONECT O37 2 P35 H37 CONECT O38 2 P35 H38 CONECT C39 4 P35 F40 F41 C43 CONECT F40 1 C39 CONECT F41 1 C39 CONECT C42 3 C43 C47 H42 CONECT C43 3 C39 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C48 H45 CONECT C46 4 C33 C48 H461 H462 CONECT C47 3 C42 C48 H47 CONECT C48 3 C45 C46 C47 CONECT C49 3 C24 O50 N51 CONECT O50 1 C49 CONECT N51 3 C49 C52 H51 CONECT C52 4 N51 C53 C55 H52 CONECT C53 4 C52 S54 H531 H532 CONECT S54 2 C53 H54 CONECT C55 3 C52 O56 N57 CONECT O56 1 C55 CONECT N57 3 C55 H571 H572 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 N16 CONECT H18 1 N18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 N25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 O30 CONECT H37 1 O37 CONECT H38 1 O38 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H47 1 C47 CONECT H51 1 N51 CONECT H52 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H54 1 S54 CONECT H571 1 N57 CONECT H572 1 N57 END HET SNA 98 HETNAM SNA N-{1-[5-(1-CARBAMOYL-2-MERCAPTO-ETHYLCARBAMOYL)-PENTYLC HETNAM 2 SNA ARBAMOYL]-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHY HETNAM 3 SNA L}-3-{2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ACETYLAM HETNAM 4 SNA INO}-SUCCINAMIC ACID FORMUL SNA C32 H41 F4 N5 O13 P2 S1 RESIDUE SNB 33 CONECT CL 1 C16 CONECT C16 3 CL C2 C15 CONECT C2 3 C16 O C3 CONECT O 2 C2 C1 CONECT C1 4 O H11C H12C H13C CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C4 C7 CONECT C4 3 C14 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C7 3 C14 N C8 CONECT N 2 C7 C6 CONECT C6 4 N C5 H61C H62C CONECT C5 4 C4 C6 H51C H52C CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H13 CONECT C12 3 C13 BR C11 CONECT BR 1 C12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT H15 1 C15 CONECT H3 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 END HET SNB 33 HETNAM SNB 1-(3-BROMOPHENYL)-7-CHLORO-6-METHOXY-3,4-DIHYDROISOQUIN HETNAM 2 SNB OLINE FORMUL SNB C16 H13 Br1 Cl1 N1 O1 RESIDUE SNC 15 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB ND CONECT ND 2 SG OE CONECT OE 1 ND CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET SNC 15 HETNAM SNC S-NITROSO-CYSTEINE FORMUL SNC C3 H6 N2 O3 S1 RESIDUE SND 71 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N S7N N7N CONECT S7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N END HET SND 71 HETNAM SND THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE FORMUL SND C21 H27 N7 O13 P2 S1 RESIDUE SNE 26 CONECT C6 3 C1 H1 H2 CONECT C1 3 C6 C7 C4 CONECT C7 4 C1 C9 C8 H4 CONECT C9 4 C7 C8 H5 H6 CONECT C4 4 C1 C3 H7 H3 CONECT C3 4 C4 C8 H8 H9 CONECT C8 4 C7 C9 C3 C2 CONECT C2 4 C8 C C5 H10 CONECT C 4 C2 H11 H12 H13 CONECT C5 4 C2 H14 H15 H16 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C4 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C2 CONECT H11 1 C CONECT H12 1 C CONECT H13 1 C CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H3 1 C4 END HET SNE 26 HETSYN SNE (1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexa HETSYN 2 SNE ne HETNAM SNE Sabinene FORMUL SNE C10 H16 RESIDUE SNF 36 CONECT C10 3 C11 C9 H1 CONECT C11 3 C10 C12 H2 CONECT C12 3 C11 C7 H3 CONECT C7 3 C12 N8 H4 CONECT N8 3 C7 C9 NI CONECT C9 3 C10 N8 C20 CONECT C20 3 C9 N19 H5 CONECT N19 3 C20 C18 NI CONECT C18 4 N19 C21 C16 H7 CONECT C21 4 C18 H8 H9 H10 CONECT C16 4 C18 N15 H11 H12 CONECT N15 3 C16 C14 NI CONECT C14 3 N15 C1 H13 CONECT C1 3 C14 N2 C6 CONECT N2 3 C1 C3 NI CONECT C3 3 N2 C4 H15 CONECT C4 3 C3 C5 H16 CONECT C5 3 C4 C6 H17 CONECT C6 3 C1 C5 H18 CONECT NI 4 N8 N19 N15 N2 CONECT H1 1 C10 CONECT H2 1 C11 CONECT H3 1 C12 CONECT H4 1 C7 CONECT H5 1 C20 CONECT H7 1 C18 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C14 CONECT H15 1 C3 CONECT H16 1 C4 CONECT H17 1 C5 CONECT H18 1 C6 END HET SNF 36 HETNAM SNF (N1E, N2E)-N1, N2-bis(pyridine-2-ylmethylene)propane-1, HETNAM 2 SNF 2-diamine, nickel(II) salt FORMUL SNF C15 H16 N4 Ni1 RESIDUE SNG 33 CONECT C1 4 C2 O5 SE H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT CM 4 SE HMC1 HMC2 HMC3 CONECT N2 3 C2 C7 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 H6 CONECT O7 1 C7 CONECT SE 2 C1 CM CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT HA 1 N2 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H6 1 O6 END HET SNG 33 HETNAM SNG METHYL 2-ACETAMIDO-1,2-DIDEOXY-1-SELENO-BETA-D-GLUCOPYR HETNAM 2 SNG ANOSIDE FORMUL SNG C9 H17 N1 O5 Se1 RESIDUE SNH 45 CONECT C1 3 C2 S5 C22 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N9 CONECT C4 3 C3 S5 C6 CONECT S5 2 C1 C4 CONECT C6 3 C4 O7 O8 CONECT O7 2 C6 HO7 CONECT O8 1 C6 CONECT N9 3 C3 S11 HN9 CONECT S11 4 N9 O12 O13 C14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT C14 3 S11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C17 H211 H212 H213 CONECT C22 3 C1 C23 S26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 S26 C27 CONECT S26 2 C22 C25 CONECT C27 3 C25 C28 O29 CONECT C28 4 C27 H281 H282 H283 CONECT O29 1 C27 CONECT H2 1 C2 CONECT HO7 1 O7 CONECT HN9 1 N9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET SNH 45 HETNAM SNH 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'- HETNAM 2 SNH BITHIOPHENE-5-CARBOXYLIC ACID FORMUL SNH C19 H17 N1 O5 S3 RESIDUE SNI 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 SE C5 CONECT SE 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET SNI 31 HETSYN SNI SELENOINOSINE HETNAM SNI 9-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL) HETNAM 2 SNI -1,9-DIHYDRO-PURINE-6-THIONE FORMUL SNI C10 H12 N4 O4 Se1 RESIDUE SNL 61 CONECT C8 4 C7 C9 H81 H82 CONECT C4 4 C5 C3 H41 H42 CONECT C5 4 C4 C6 C9 C10 CONECT C2 4 C1 C11 C20 C24 CONECT C6 4 C5 C7 C23 H6 CONECT C1 4 C2 C12 H11 H12 CONECT C3 4 C4 C24 H31 H32 CONECT C7 4 C8 C6 H71 H72 CONECT C9 4 C8 C5 C13 O58 CONECT C10 4 C5 H101 H102 H103 CONECT C11 4 C2 H111 H112 H113 CONECT C12 4 C1 C18 H121 H122 CONECT C13 4 C9 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O57 O58 CONECT C16 3 C17 O59 S61 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C12 C19 O60 CONECT C19 3 C18 C20 H19 CONECT C20 3 C2 C19 C21 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 S61 H22 CONECT C23 4 C6 C22 C24 H23 CONECT C24 4 C2 C3 C23 H24 CONECT O57 1 C15 CONECT O58 2 C9 C15 CONECT O59 1 C16 CONECT O60 1 C18 CONECT S61 2 C16 C22 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET SNL 61 HETSYN SNL 17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE-21 HETSYN 2 SNL - CARBOXYLIC ACID, GAMMA-LACTONE ACETATE HETNAM SNL SPIRONOLACTONE FORMUL SNL C24 H32 O4 S1 RESIDUE SNN 14 CONECT N1 3 C2 C5 HN CONECT C2 3 N1 C3 O2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 HN31 HN32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 N1 C4 O5 CONECT O2 1 C2 CONECT O5 1 C5 CONECT HN 1 N1 CONECT H3 1 C3 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 END HET SNN 14 HETNAM SNN L-3-AMINOSUCCINIMIDE FORMUL SNN C4 H6 N2 O2 RESIDUE SNO 19 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H22 CONECT C3 3 C2 C4 H33 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H55 CONECT C6 3 C1 C5 H66 CONECT C7 4 C4 C8 O3 H77 CONECT C8 4 C7 O3 H81 H82 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT O3 2 C7 C8 CONECT H22 1 C2 CONECT H33 1 C3 CONECT H55 1 C5 CONECT H66 1 C6 CONECT H77 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET SNO 19 HETSYN SNO (2S)-2-(4-NITROPHENYL)OXIRANE HETNAM SNO (S)-PARA-NITROSTYRENE OXIDE FORMUL SNO C8 H7 N1 O3 RESIDUE SNP 40 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT O1 2 C1 C11 CONECT C11 4 O1 C12 H112 H111 CONECT C12 4 C11 O2 C13 H12 CONECT O2 2 C12 H2O1 CONECT C13 4 C12 N1 H132 H131 CONECT N1 3 C13 C14 H1 CONECT C14 4 N1 C15 C16 H14 CONECT C15 4 C14 H153 H152 H151 CONECT C16 4 C14 H163 H162 H161 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H12 1 C12 CONECT H2O1 1 O2 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H1 1 N1 CONECT H14 1 C14 CONECT H153 1 C15 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H163 1 C16 CONECT H162 1 C16 CONECT H161 1 C16 END HET SNP 40 HETSYN SNP S-PROPRANOLOL HETNAM SNP 1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL FORMUL SNP C16 H21 N1 O2 RESIDUE SNR 29 CONECT C1 3 N2 N5 O11 CONECT N2 3 C1 C3 HN2 CONECT C3 4 N2 C4 C8 H3 CONECT C4 4 C3 N5 C6 H4 CONECT N5 3 C1 C4 HN5 CONECT C6 4 C4 S7 C12 H6 CONECT S7 2 C6 C8 CONECT C8 4 C3 S7 H81 H82 CONECT O11 1 C1 CONECT C12 4 C6 C13 H11 H21 CONECT C13 4 C12 C14 H12 H22 CONECT C14 4 C13 C15 H13 H23 CONECT C15 3 C14 O16 O17 CONECT O16 2 C15 H16 CONECT O17 1 C15 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C12 CONECT H21 1 C12 CONECT H12 1 C13 CONECT H22 1 C13 CONECT H13 1 C14 CONECT H23 1 C14 CONECT H16 1 O16 END HET SNR 29 HETSYN SNR 4-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-BUTYRIC HETSYN 2 SNR ACID HETNAM SNR NORBIOTIN FORMUL SNR C9 H14 N2 O3 S1 RESIDUE SNS 67 CONECT N1 2 C2 C14 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N26 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N15 CONECT C13 3 C12 C14 H13 CONECT C14 3 N1 C9 C13 CONECT N15 3 C12 C16 HN15 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 C21 C25 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 F23 C24 H22 CONECT F23 1 C22 CONECT C24 4 C22 C25 H24 H24A CONECT C25 4 N20 C24 H25 H25A CONECT N26 3 C4 C27 HN26 CONECT C27 3 N26 O28 C29 CONECT O28 1 C27 CONECT C29 4 C27 C30 H29 H29A CONECT C30 4 C29 N31 H30 H30A CONECT N31 3 C30 C32 C36 CONECT C32 4 N31 C33 H32 H32A CONECT C33 4 C32 F34 C35 H33 CONECT F34 1 C33 CONECT C35 4 C33 C36 H35 H35A CONECT C36 4 N31 C35 H36 H36A CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN26 1 N26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 END HET SNS 67 HETSYN SNS N,N'-acridine-3,6-diylbis{3-[(3S)-3-fluoropyrrolidin-1- HETSYN 2 SNS yl]propanamide} HETNAM SNS 3,6-bis(3-(3'-(S)-fluoropyrrolindino)propionamido)acrid HETNAM 2 SNS ine FORMUL SNS C27 H31 F2 N5 O2 RESIDUE SNT 55 CONECT C4 3 C3 N1 C16 CONECT C3 3 C4 C2 H1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C15 H3 CONECT N1 3 C4 N5 C5 CONECT N2 2 N3 C7 CONECT N3 3 N2 C8 C20 CONECT N4 3 C9 C10 C19 CONECT N5 2 N1 C17 CONECT C5 3 N1 C6 C23 CONECT C6 3 C5 C7 C17 CONECT C7 3 N2 C6 H5 CONECT C8 4 N3 C9 H6 H7 CONECT C9 4 N4 C8 H8 H9 CONECT C10 4 N4 C11 H10 H11 CONECT C11 3 C10 C12 C22 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C21 H14 CONECT C15 3 C1 C16 H15 CONECT C16 3 C4 C15 H16 CONECT C17 3 N5 C6 C18 CONECT C18 4 C17 H17 H18 H19 CONECT C19 4 N4 C20 H20 H21 CONECT C20 4 N3 C19 H22 H23 CONECT C21 3 C14 C22 H24 CONECT C22 3 C11 C21 H25 CONECT C23 4 C5 H26 H27 H28 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C22 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C23 END HET SNT 55 HETSYN SNT SANT-1 HETNAM SNT (E)-N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenyl HETNAM 2 SNT -1H-pyrazol-4-yl)methanimine FORMUL SNT C23 H27 N5 RESIDUE SNU 22 CONECT CAF 3 CAD CAK HAF CONECT CAD 3 CAF CAJ HAD CONECT CAJ 3 CAD NAA CAE CONECT NAA 3 CAJ HNAA HNAB CONECT CAE 3 CAJ CAG HAE CONECT CAG 3 CAE CAK HAG CONECT CAK 3 CAF CAG NAL CONECT NAL 3 CAK CAH CAI CONECT CAH 3 NAL CAB HAH CONECT CAB 3 CAH CAC HAB CONECT CAC 3 CAB CAI HAC CONECT CAI 3 NAL CAC HAI CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAI 1 CAI END HET SNU 22 HETNAM SNU 4-(1H-pyrrol-1-yl)aniline FORMUL SNU C10 H10 N2 RESIDUE SNX 51 CONECT O23 1 C21 CONECT C21 3 O23 N22 C18 CONECT N22 3 C21 HN22 HN2A CONECT C18 3 C21 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C19 3 C18 N24 C20 CONECT N24 3 C19 C25 HN24 CONECT C25 4 N24 C26 H25 H25A CONECT C26 4 C25 O27 H26 H26A CONECT O27 2 C26 C28 CONECT C28 4 O27 H28 H28A H28B CONECT C20 3 C19 C15 H20 CONECT C15 3 C16 C20 N7 CONECT N7 3 C15 C1 C8 CONECT C1 3 N7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C8 3 N7 C13 C9 CONECT C13 4 C8 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 3 C11 O14 C9 CONECT O14 1 C10 CONECT C9 3 C8 C10 C2 CONECT C2 3 C1 C3 C9 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H17 1 C17 CONECT H16 1 C16 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H20 1 C20 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 END HET SNX 51 HETNAM SNX 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9 HETNAM 2 SNX H-carbazol-9-yl)benzamide FORMUL SNX C22 H23 N3 O3 RESIDUE SNY 27 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C3M CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 C5M CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O9 H9 CONECT O9 1 C9 CONECT C3M 4 O3 H3M H3MA H3MB CONECT C5M 4 O5 H5M H5MA H5MB CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M END HET SNY 27 HETSYN SNY Sinapaldehyde HETNAM SNY (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal FORMUL SNY C11 H12 O4 RESIDUE SO1 77 CONECT O14 2 C5 H14 CONECT C5 3 O14 O15 C1 CONECT O15 1 C5 CONECT C1 4 C5 C4 C3 C2 CONECT C4 4 C1 C12 C13 H4 CONECT C12 4 C4 C6 H121 H122 CONECT C6 4 C12 C10 C2 H6 CONECT C10 4 C6 C3 H101 H102 CONECT C3 4 C1 C10 C11 C9 CONECT C11 3 C3 O19 H11 CONECT O19 1 C11 CONECT C9 4 C3 C18 C16 H9 CONECT C18 4 C9 C24 H181 H182 CONECT C24 4 C18 C22 H241 H242 CONECT C22 4 C24 C25 C16 H22 CONECT C25 4 C22 H251 H252 H253 CONECT C16 4 C9 C22 C7 H16 CONECT C7 4 C16 C2 H71 H72 CONECT C2 4 C1 C6 C7 C8 CONECT C8 4 C2 O17 H81 H82 CONECT O17 2 C8 C52 CONECT C52 4 O17 O56 C53 H52 CONECT O56 2 C52 C56 CONECT C56 4 O56 C61 C55 H56 CONECT C61 4 C56 H611 H612 H613 CONECT C55 4 C56 O64 C54 H55 CONECT O64 2 C55 C65 CONECT C65 4 O64 H651 H652 H653 CONECT C54 4 C55 O60 C53 H54 CONECT O60 2 C54 H60 CONECT C53 4 C52 C54 O57 H53 CONECT O57 2 C53 H57 CONECT C13 4 C4 C20 C21 H13 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT H14 1 O14 CONECT H4 1 C4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H16 1 C16 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H52 1 C52 CONECT H56 1 C56 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H653 1 C65 CONECT H54 1 C54 CONECT H60 1 O60 CONECT H53 1 C53 CONECT H57 1 O57 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET SO1 77 HETSYN SO1 SORDARIN HETNAM SO1 [1R-(1.ALPHA.,3A.BETA.,4.BETA.,4A.BETA.,7.BETA.,7A.ALPH HETNAM 2 SO1 A.,8A.BETA.)]8A-[(6-DEOXY-4-O-METHYL-BETA-D-ALTROPYRANO HETNAM 3 SO1 SYLOXY)METHYL]-4-FORMYL-4,4A,5,6,7,7A,8,8A-OCTAHYDRO-7- HETNAM 4 SO1 METHYL-3-(1-METHYLETHYL)-1,4-METHANO-S-INDACENE-3A(1H)- HETNAM 5 SO1 CARBOXYLIC ACID FORMUL SO1 C27 H42 O8 RESIDUE SO2 3 CONECT S 2 O1 O2 CONECT O1 1 S CONECT O2 1 S END HET SO2 3 HETNAM SO2 SULFUR DIOXIDE FORMUL SO2 O2 S1 RESIDUE SO3 4 CONECT S 3 O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 1 S END HET SO3 4 HETNAM SO3 SULFITE ION FORMUL SO3 O3 S1 2- RESIDUE SO4 5 CONECT S 4 O1 O2 O3 O4 CONECT O1 1 S CONECT O2 1 S CONECT O3 1 S CONECT O4 1 S END HET SO4 5 HETNAM SO4 SULFATE ION FORMUL SO4 O4 S1 2- RESIDUE SOA 18 CONECT C4 3 C3 C5 C12 CONECT C3 3 C4 C2 N11 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N11 3 C3 HNB1 HNB2 CONECT C12 4 C4 O1 H121 H122 CONECT O1 2 C12 HO1 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HNB1 1 N11 CONECT HNB2 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO1 1 O1 END HET SOA 18 HETNAM SOA ISATOIC ANHYDRIDE FORMUL SOA C7 H9 N1 O1 RESIDUE SOC 16 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SE HB2 HB3 CONECT SE 4 CB OD1 OD2 HE CONECT OD1 1 SE CONECT OD2 1 SE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT HE 1 SE END HET SOC 16 HETNAM SOC DIOXYSELENOCYSTEINE FORMUL SOC C3 H7 N1 O4 Se1 RESIDUE SOD 75 CONECT C1 4 C2 C3 C4 C5 CONECT C2 4 C1 C6 C7 C8 CONECT C3 4 C1 C9 C10 C11 CONECT C4 3 C1 C12 C13 CONECT C5 3 C1 O14 O15 CONECT C6 4 C2 C10 C12 H6 CONECT C7 4 C2 C16 H71 H72 CONECT C8 4 C2 O17 H81 H82 CONECT C9 4 C3 C16 C18 H9 CONECT C10 4 C3 C6 H101 H102 CONECT C11 3 C3 O19 H11 CONECT C12 3 C4 C6 H12 CONECT C13 4 C4 C20 C21 H13 CONECT O14 2 C5 H14 CONECT O15 1 C5 CONECT C16 4 C7 C9 C22 H16 CONECT O17 2 C8 C52 CONECT C18 4 C9 C24 H181 H182 CONECT O19 1 C11 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT C22 4 C16 C24 C25 H22 CONECT C24 4 C18 C22 CL5 H24 CONECT C25 4 C22 H251 H252 H253 CONECT C52 4 O17 C53 O56 H52 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 C55 C64 H54 CONECT C55 4 C54 C56 O64 H55 CONECT C56 4 C55 O56 C61 H56 CONECT O56 2 C52 C56 CONECT C61 4 C56 H611 H612 H613 CONECT O64 2 C55 C65 CONECT C65 4 O64 C64 H651 H652 CONECT CL5 1 C24 CONECT C64 3 C54 C65 C70 CONECT C70 3 C64 H701 H702 CONECT H14 1 O14 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H16 1 C16 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H52 1 C52 CONECT H56 1 C56 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H54 1 C54 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET SOD 75 HETNAM SOD (1S,4S,5S,6R,9S,11S)-6-CHLORO-9-FORMYL-13-ISOPROPYL-5-M HETNAM 2 SOD ETHYL-2-({[(3AR,5R,7R ,7AS)-7-METHYL-3-METHYLENEHEXAHYD HETNAM 3 SOD RO-2H-FURO[2,3-C]PYRAN-5-YL]OXY}METHYL)TETR ACYCLO[7.4. HETNAM 4 SOD 0.02,11.04,8]TRIDEC-12-ENE-1-CARBOXYLIC ACI FORMUL SOD C29 H39 Cl1 O6 RESIDUE SOE 24 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 O6 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C2 C6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2 1 O2 END HET SOE 24 HETSYN SOE L-sorbose in pyranose form HETNAM SOE alpha-L-sorbopyranose FORMUL SOE C6 H12 O6 RESIDUE SOG 48 CONECT C1 4 C2 S1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C1' 4 C2' S1 H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT S1 2 C1 C1' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET SOG 48 HETSYN SOG 1-S-OCTYL-BETA-D-THIOGLUCOSIDE HETNAM SOG 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5- HETNAM 2 SOG TRIOL FORMUL SOG C14 H28 O5 S1 RESIDUE SOH 6 CONECT S 4 O1 O2 O3 O4 CONECT O1 2 S HO1 CONECT O2 1 S CONECT O3 1 S CONECT O4 1 S CONECT HO1 1 O1 END HET SOH 6 HETSYN SOH HYDROSULFATE ION HETNAM SOH HYDROGEN SULFATE FORMUL SOH H1 O4 S1 1- RESIDUE SOL 24 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 END HET SOL 24 HETNAM SOL L-sorbose FORMUL SOL C6 H12 O6 RESIDUE SOM 9 CONECT P1 4 O1 O2 C1 HP1 CONECT O1 2 P1 HO1 CONECT O2 1 P1 CONECT C1 4 P1 H11 H12 H13 CONECT HP1 1 P1 CONECT HO1 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET SOM 9 HETNAM SOM METHYL PHOSPHINIC ACID FORMUL SOM C1 H5 O2 P1 RESIDUE SON 42 CONECT PB 4 O1B O2B O3B CB CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT CB 4 PB CA HB1 HB2 CONECT CA 3 CB OA O5' CONECT OA 1 CA CONECT O5' 2 CA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT HB1 1 CB CONECT HB2 1 CB CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET SON 42 HETNAM SON ADENOSINE PHOSPHONOACETIC ACID FORMUL SON C12 H16 N5 O8 P1 RESIDUE SOO 66 CONECT C1 3 O1 S1 C2 CONECT O1 1 C1 CONECT S1 2 C1 C43 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT O23 1 P24 CONECT P24 4 O23 O26 O27 O28 CONECT O26 2 P24 HO26 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT O28 2 P24 HO28 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 S1 C42 H43 H43A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO26 1 O26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO28 1 O28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 END HET SOO 66 HETNAM SOO S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-bu HETNAM 2 SOO tanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate FORMUL SOO C19 H35 N2 O8 P1 S1 RESIDUE SOP 92 CONECT N6 3 C6 HN61 HN62 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT P3 4 O3' O32 O33 O31 CONECT O32 2 P3 HO32 CONECT O33 2 P3 HO33 CONECT O31 1 P3 CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 2 P2 HO21 CONECT O22 1 P2 CONECT O7 2 P2 CP9 CONECT CP9 4 O7 CP8 HP91 HP92 CONECT CP8 4 CP9 CPB CPA CP7 CONECT CPB 4 CP8 HPB1 HPB2 HPB3 CONECT CPA 4 CP8 HPA1 HPA2 HPA3 CONECT CP7 4 CP8 OP3 CP6 HP7 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HNP2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HNP1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT S 2 CP1 CA1 CONECT CA1 4 S CA2 HA11 HA12 CONECT CA2 3 CA1 OA1 CA3 CONECT OA1 1 CA2 CONECT CA3 4 CA2 HA31 HA32 HA33 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO32 1 O32 CONECT HO33 1 O33 CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO11 1 O11 CONECT HO21 1 O21 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HPB1 1 CPB CONECT HPB2 1 CPB CONECT HPB3 1 CPB CONECT HPA1 1 CPA CONECT HPA2 1 CPA CONECT HPA3 1 CPA CONECT HP7 1 CP7 CONECT HOP3 1 OP3 CONECT HNP2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HNP1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 END HET SOP 92 HETSYN SOP S-(2-OXOPROPYL)-COENZYME A HETNAM SOP [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(P HETNAM 2 SOP HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY- HETNAM 3 SOP 2,2-DIMETHYL-4-OXO-4-{[3-OXO-3-({2-[(2-OXOPROPYL)THIO]E HETNAM 4 SOP THYL}AMINO)PROPYL]AMINO}BUTYL DIHYDROGEN DIPHOSPHATE FORMUL SOP C24 H40 N7 O17 P3 S1 RESIDUE SOR 26 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET SOR 26 HETNAM SOR D-SORBITOL FORMUL SOR C6 H14 O6 RESIDUE SOS 55 CONECT OP3 2 P HOP3 CONECT C15 3 C14 C10 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C9 CONECT C9 4 C10 N7 H91 H92 CONECT N7 3 C9 C8 C5 CONECT C8 3 N7 O8 H8 CONECT O8 1 C8 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C4 C1' HN9 CONECT C1' 4 N9 C6' C2' H1' CONECT C6' 4 C1' C4' H6'1 H6'2 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C6' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 OP3 O5' OP2 OP1 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN9 1 N9 CONECT H1' 1 C1' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET SOS 55 HETNAM SOS [(1R,2S,4R)-4-({2-AMINO-5-[BENZYL(FORMYL)AMINO]-6-OXO-1 HETNAM 2 SOS ,6-DIHYDROPYRIMIDIN-4-YL}AMINO)-2-HYDROXYCYCLOPENTYL]ME HETNAM 3 SOS THYL DIHYDROGEN PHOSPHATE FORMUL SOS C18 H24 N5 O7 P1 RESIDUE SOT 19 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 S CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT S 4 N4 O1S O2S O4 CONECT O1S 1 S CONECT O2S 1 S CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT O4 2 S H9 CONECT H9 1 O4 END HET SOT 19 HETNAM SOT morpholine-4-sulfonic acid FORMUL SOT C4 H9 N1 O4 S1 RESIDUE SOX 44 CONECT O8 1 C7 CONECT C7 3 O8 N4 C6 CONECT N4 3 C7 C3 C5 CONECT C3 4 N4 C11 C2 H3 CONECT C11 3 C3 O13 O12 CONECT O13 1 C11 CONECT O12 2 C11 H12 CONECT C2 4 C3 C10 C9 S1 CONECT C10 4 C2 H101 H102 H103 CONECT C9 4 C2 H9C1 H9C2 H9C3 CONECT S1 4 C2 C5 O5 HS CONECT C5 4 N4 S1 C6 H5 CONECT C6 4 C7 C5 N14 H6 CONECT N14 3 C6 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 4 C15 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O5 2 S1 HO5 CONECT H3 1 C3 CONECT H12 1 O12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT HS 1 S1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO5 1 O5 END HET SOX 44 HETSYN SOX OXIDISED PENICILLIN G HETNAM SOX N-[(2S,4S,6R)-2-(DIHYDROXYMETHYL)-4-HYDROXY-3,3-DIMETHY HETNAM 2 SOX L-7-OXO-4LAMBDA~4~-THIA-1-AZABICYCLO[3.2.0]HEPT-6-YL]-2 HETNAM 3 SOX -PHENYLACETAMIDE FORMUL SOX C16 H20 N2 O5 S1 RESIDUE SOY 61 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB C1 CONECT C1 3 OG O2 C3 CONECT O2 1 C1 CONECT C3 4 C1 C4 N14 H3 CONECT C4 4 C3 S5 N13 H4 CONECT S5 2 C4 C6 CONECT C6 4 S5 C7 C8 C9 CONECT C7 4 C6 H7C1 H7C2 H7C3 CONECT C8 4 C6 H8C1 H8C2 H8C3 CONECT C9 4 C6 C10 N13 H9 CONECT C10 3 C9 O12 O11 CONECT O12 1 C10 CONECT O11 2 C10 H11 CONECT N13 3 C4 C9 H13 CONECT N14 3 C3 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 O20 CONECT C19 4 C18 H191 H192 H193 CONECT O20 2 C18 N21 CONECT N21 2 O20 C22 CONECT C22 3 C17 N21 C23 CONECT C23 3 C22 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C28 C26 H27 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H9 1 C9 CONECT H11 1 O11 CONECT H13 1 N13 CONECT H14 1 N14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H28 1 C28 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HXT 1 OXT END HET SOY 61 HETNAM SOY OXACILLIN-ACYLATED SERINE FORMUL SOY C22 H26 N4 O8 S1 RESIDUE SP0 41 CONECT C22 3 C23 C21 H22 CONECT C23 3 C22 F40 C24 CONECT F40 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C21 3 C22 C26 S18 CONECT S18 4 C21 O19 O20 N17 CONECT O19 1 S18 CONECT O20 1 S18 CONECT N17 3 S18 C9 H17 CONECT C9 3 N17 C10 N8 CONECT C10 3 C9 C6 H10 CONECT C6 3 C10 C4 N7 CONECT C4 3 C6 C5 S3 CONECT C5 3 C4 C1 H5 CONECT C1 3 C5 C2 H1 CONECT C2 3 C1 S3 H2 CONECT S3 2 C4 C2 CONECT N7 2 C6 N8 CONECT N8 3 C9 N7 C11 CONECT C11 3 N8 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 F27 C15 CONECT F27 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H17 1 N17 CONECT H10 1 C10 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET SP0 41 HETNAM SP0 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL HETNAM 2 SP0 -5-YL]BENZENESULFONAMIDE FORMUL SP0 C19 H13 F2 N3 O2 S2 RESIDUE SP1 34 CONECT P 4 S1P O2P O5' O3' CONECT S1P 1 P CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SP1 34 HETSYN SP1 SP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE HETNAM SP1 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D HETNAM 2 SP1 ][1,3,2]DIOXAPHOSPHININE-2,7-DIOL FORMUL SP1 C10 H12 N5 O5 P1 S1 RESIDUE SP2 104 CONECT CMA 4 O1 HMA1 HMA2 HMA3 CONECT O1 2 CMA C1 CONECT C1 4 O1 CM1 CM2 C2 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 CM3 C6 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CM4 C10 CONECT CM4 4 C9 HM41 HM42 HM43 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 CM5 C14 CONECT CM5 4 C13 HM51 HM52 HM53 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 CM6 C19 CONECT CM6 4 C18 HM61 HM62 HM63 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 CM7 C23 CONECT CM7 4 C22 HM71 HM72 HM73 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 CM8 C27 CONECT CM8 4 C26 HM81 HM82 HM83 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CMB CM9 CONECT CMB 4 C30 HMB1 HMB2 HMB3 CONECT CM9 4 C30 HM91 HM92 HM93 CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 END HET SP2 104 HETNAM SP2 3,4-DIHYDROSPHEROIDENE FORMUL SP2 C41 H62 O1 RESIDUE SP3 47 CONECT C30 3 C31 C29 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 F35 C33 CONECT F35 1 C32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C29 H34 CONECT C29 3 C30 C34 N8 CONECT N8 3 C29 N7 C9 CONECT N7 2 N8 C6 CONECT C6 3 N7 C3 C10 CONECT C3 3 C6 C2 S4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C5 H1 CONECT C5 3 C1 S4 H5 CONECT S4 2 C3 C5 CONECT C10 3 C6 C9 H10 CONECT C9 3 N8 C10 N11 CONECT N11 3 C9 S12 H11 CONECT S12 4 N11 O13 O14 C15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C15 3 S12 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C25 C18 CONECT C25 4 C19 F28 F26 F27 CONECT F28 1 C25 CONECT F26 1 C25 CONECT F27 1 C25 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 C21 CONECT C21 4 C17 F24 F22 F23 CONECT F24 1 C21 CONECT F22 1 C21 CONECT F23 1 C21 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 N11 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H18 1 C18 END HET SP3 47 HETNAM SP3 N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3, HETNAM 2 SP3 5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE FORMUL SP3 C21 H12 F7 N3 O2 S2 RESIDUE SP5 45 CONECT CAB 4 CAC HAB HABA HABB CONECT CAC 3 CAB OAA NAD CONECT OAA 1 CAC CONECT NAD 3 CAC CAE HNAD CONECT CAE 4 NAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF NAH HAG HAGA CONECT NAH 3 CAG CAI HNAH CONECT CAI 4 NAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK NAM HAL HALA CONECT NAM 3 CAL CAN HNAM CONECT CAN 4 NAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO NAQ HAP HAPA CONECT NAQ 3 CAP HNAQ HNAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAD 1 NAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HNAH 1 NAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAM 1 NAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ CONECT HNAA 1 NAQ END HET SP5 45 HETSYN SP5 N1-AcSpermine HETNAM SP5 N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]aceta HETNAM 2 SP5 mide FORMUL SP5 C12 H28 N4 O1 RESIDUE SP6 44 CONECT N1 3 C5 C6 C3 CONECT C4 4 C21 N6 H41 H42 CONECT C5 3 N1 O2 N6 CONECT C6 3 N1 C8 H61 CONECT C7 3 C8 O3 O4 CONECT C8 3 C6 C7 S1 CONECT C10 3 C13 C19 H10 CONECT C13 3 C10 C15 H13 CONECT C15 3 C13 C21 H15 CONECT C17 3 C21 C19 H17 CONECT C20 3 C11 C16 C14 CONECT C21 3 C4 C15 C17 CONECT O3 1 C7 CONECT O4 2 C7 C11 CONECT C11 4 C20 O4 H111 H112 CONECT C16 3 C20 C18 H16 CONECT C18 3 C16 C9 H18 CONECT C14 3 C20 C12 H14 CONECT C12 3 C14 C9 H12 CONECT C9 3 C18 C12 H9 CONECT C3 3 N1 S1 C2 CONECT S1 2 C8 C3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1 N6 CONECT O1 1 C1 CONECT O2 1 C5 CONECT N6 3 C4 C5 C1 CONECT C19 3 C10 C17 H19 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H19 1 C19 END HET SP6 44 HETNAM SP6 BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[ HETNAM 2 SP6 3,2-C]PYRIMIDINE-2-CARBOXYLATE FORMUL SP6 C21 H16 N2 O4 S1 RESIDUE SP7 37 CONECT CAC 4 CAD HAC HACA HACB CONECT CAD 3 CAC OAA NAE CONECT OAA 1 CAD CONECT NAE 3 CAD CAF HNAE CONECT CAF 4 NAE CAB CAG HAF CONECT CAB 4 CAF HAB HABA HABB CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG NAI HAH HAHA CONECT NAI 3 CAH CAJ HNAI CONECT CAJ 4 NAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL NAN HAM HAMA CONECT NAN 3 CAM HNAN HNAA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAE 1 NAE CONECT HAF 1 CAF CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HNAI 1 NAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAN 1 NAN CONECT HNAA 1 NAN END HET SP7 37 HETSYN SP7 S-N1-AcMeSpermidine HETNAM SP7 N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamid HETNAM 2 SP7 e FORMUL SP7 C10 H23 N3 O1 RESIDUE SP8 44 CONECT CAE 3 CAD CAF HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAR HAC CONECT CAR 3 CAC CAS HAR CONECT CAS 3 CAR CAF HAS CONECT CAF 3 CAE CAS CAG CONECT CAG 3 CAF OAA NAH CONECT OAA 1 CAG CONECT NAH 3 CAG CAI HNAH CONECT CAI 4 NAH CAB CAJ HAI CONECT CAB 4 CAI HAB HABA HABB CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ NAL HAK HAKA CONECT NAL 3 CAK CAM HNAL CONECT CAM 4 NAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO NAQ HAP HAPA CONECT NAQ 3 CAP HNAQ HNAA CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HNAH 1 NAH CONECT HAI 1 CAI CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAL 1 NAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ CONECT HNAA 1 NAQ END HET SP8 44 HETSYN SP8 S-Bz-MeSpermidine HETNAM SP8 N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamid HETNAM 2 SP8 e FORMUL SP8 C15 H25 N3 O1 RESIDUE SP9 44 CONECT CAE 3 CAD CAF HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAR HAC CONECT CAR 3 CAC CAS HAR CONECT CAS 3 CAR CAF HAS CONECT CAF 3 CAE CAS CAG CONECT CAG 3 CAF OAA NAH CONECT OAA 1 CAG CONECT NAH 3 CAG CAI HNAH CONECT CAI 4 NAH CAB CAJ HAI CONECT CAB 4 CAI HAB HABA HABB CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ NAL HAK HAKA CONECT NAL 3 CAK CAM HNAL CONECT CAM 4 NAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO NAQ HAP HAPA CONECT NAQ 3 CAP HNAQ HNAA CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HNAH 1 NAH CONECT HAI 1 CAI CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAL 1 NAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ CONECT HNAA 1 NAQ END HET SP9 44 HETSYN SP9 R-Bz-MeSpermidine HETNAM SP9 N-{(1R)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamid HETNAM 2 SP9 e FORMUL SP9 C15 H25 N3 O1 RESIDUE SPA 15 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT C6 4 C2 C7 H61 H62 CONECT C7 3 C6 O1 O2 CONECT O1 1 C7 CONECT O2 2 C7 HO2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 END HET SPA 15 HETNAM SPA THIOPHENEACETIC ACID FORMUL SPA C6 H6 O2 S1 RESIDUE SPB 42 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10C CONECT C11 3 C10 C12 H11C CONECT C12 3 C11 C13 N15 CONECT C13 3 C12 C14 H13C CONECT C14 3 C9 C13 H14C CONECT N15 3 C12 C16 H15N CONECT C16 3 N15 C17 O22 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 O21 O23 CONECT O21 1 C20 CONECT O22 1 C16 CONECT O23 2 C20 H23O CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT H10C 1 C10 CONECT H11C 1 C11 CONECT H13C 1 C13 CONECT H14C 1 C14 CONECT H15N 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23O 1 O23 END HET SPB 42 HETSYN SPB 5-OXO-5-({4-[(E)-2-PHENYLVINYL]PHENYL}AMINO)PENTANOIC A HETSYN 2 SPB CID; N-(TRANS-4-STILBENYL)-5-AMINO-5-OXO-PENTANOIC ACID HETNAM SPB 4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID FORMUL SPB C19 H19 N1 O3 RESIDUE SPC 42 CONECT C1 3 C2 C6 S11 CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 HC31 CONECT C4 3 C3 C5 O35 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C1 C5 HC61 CONECT S11 4 C1 O12 O13 N14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT O35 2 C4 C8 CONECT C8 4 O35 HC81 HC82 HC83 CONECT N14 3 S11 C15 C18 CONECT C15 4 N14 C16 C29 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 N23 H171 CONECT C29 3 C15 O31 N32 CONECT O31 1 C29 CONECT N32 3 C29 O33 H32 CONECT O33 2 N32 H33 CONECT C18 4 N14 C17 H181 H182 CONECT N23 3 C17 O24 H231 CONECT O24 2 N23 C25 CONECT C25 4 O24 H251 H252 H253 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H32 1 N32 CONECT H33 1 O33 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 N23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET SPC 42 HETNAM SPC N-HYDROXY 1N(4-METHOXYPHENYL)SULFONYL-4-(Z,E-N-METHOXYI HETNAM 2 SPC MINO)PYRROLIDINE-2R-CARBOXAMIDE FORMUL SPC C13 H19 N3 O6 S1 RESIDUE SPD 29 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET SPD 29 HETSYN SPD N-(2-AMINO-PROPYL)-1,4-DIAMINOBUTANE; PA(34) HETNAM SPD SPERMIDINE FORMUL SPD C7 H19 N3 RESIDUE SPE 37 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 HN31 HN32 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN31 1 N13 CONECT HN32 1 N13 END HET SPE 37 HETNAM SPE THERMINE FORMUL SPE C9 H24 N4 RESIDUE SPF 107 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H3 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN61 HN62 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H2 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H1' CONECT C2B 4 C1B O2B C3B H2' CONECT O2B 2 C2B H1 CONECT C3B 4 C2B O3B C4B H3' CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 2 P3B HO7 CONECT O8A 1 P3B CONECT O9A 2 P3B HO9 CONECT C4B 4 C3B O4B C5B H4' CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A HO1 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A HO4 CONECT O5A 1 P2A CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP CAP H12 CONECT CDP 4 CBP H11 H12X H13 CONECT CEP 4 CBP H141 H142 H143 CONECT CAP 4 CBP CCP OAP C9P CONECT OAP 2 CAP H10 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8 CONECT C7P 4 N8P C6P H71 H72 CONECT C6P 4 C7P C5P H61 H62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4 CONECT C3P 4 N4P C2P H31 H32 CONECT C2P 4 C3P S1P H21 H22 CONECT S1P 2 C2P C9 CONECT C1 3 C2 C6 O12 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O13 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 S1P C8 O10 CONECT O10 1 C9 CONECT O11 2 C2 C11 CONECT C11 4 O11 H111 H112 H113 CONECT O12 2 C1 H6 CONECT O13 2 C6 C13 CONECT C13 4 O13 H131 H132 H133 CONECT H3 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H2 1 C8A CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT H1 1 O2B CONECT H3' 1 C3B CONECT HO7 1 O7A CONECT HO9 1 O9A CONECT H4' 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HO1 1 O1A CONECT HO4 1 O4A CONECT H12 1 CCP CONECT H11 1 CDP CONECT H12X 1 CDP CONECT H13 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H10 1 OAP CONECT HN8 1 N8P CONECT H71 1 C7P CONECT H72 1 C7P CONECT H61 1 C6P CONECT H62 1 C6P CONECT HN4 1 N4P CONECT H31 1 C3P CONECT H32 1 C3P CONECT H21 1 C2P CONECT H22 1 C2P CONECT H4 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET SPF 107 HETNAM SPF SINAPOYL COENZYME A FORMUL SPF C32 H44 N7 O20 P3 S1 RESIDUE SPG 42 CONECT P 4 O1P O2P O3P S6 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT S6 2 P C6 CONECT O1A 1 PA CONECT PA 4 O1A O2A O3A O5' CONECT O2A 2 PA HOA2 CONECT O3A 2 PA HOA3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 S6 C5 N1 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOA2 1 O2A CONECT HOA3 1 O3A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET SPG 42 HETNAM SPG 2-DEAMINO-6-DEOXY-6THIOPHOSPHITE-5'-PHOSPHATE GUANOSINE FORMUL SPG C10 H15 N4 O10 P2 S1 1+ RESIDUE SPH 58 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SPH 58 HETNAM SPH SPHINGOSINE FORMUL SPH C18 H37 N1 O2 RESIDUE SPI 54 CONECT S1 4 O1 O2 C1 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 HC31 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 HC51 CONECT C6 3 C1 C5 HC61 CONECT O3 2 C4 C7 CONECT C7 4 O3 HC71 HC72 HC73 CONECT N1 3 S1 C8 C11 CONECT C8 4 N1 C9 C20 HC81 CONECT C9 4 C8 N2 HC91 HC92 CONECT N2 3 C9 C10 C12 CONECT C10 4 N2 C11 H101 H102 CONECT C11 4 N1 C10 H111 H112 CONECT C12 3 N2 O4 O5 CONECT O4 1 C12 CONECT O5 2 C12 C13 CONECT C13 4 O5 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C20 3 C8 NA OB CONECT NA 3 C20 OA HNA CONECT OA 2 NA HOA CONECT OB 1 C20 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC81 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT HNA 1 NA CONECT HOA 1 OA END HET SPI 54 HETNAM SPI N-HYDROXY-1-(4-METHOXYPHENYL)SULFONYL-4-BENZYLOXYCARBON HETNAM 2 SPI YL-PIPERAZINE-2-CARBOXAMIDE FORMUL SPI C20 H23 N3 O7 S1 RESIDUE SPJ 46 CONECT N1B 3 C1C HN1B HN1A CONECT C1C 4 N1B C1A C1D H1C CONECT C1A 4 C1C H1A H1AA H1AB CONECT C1D 4 C1C C1E H1D H1DA CONECT C1E 4 C1D N1F H1E H1EA CONECT N1F 3 C1E C1G HN1F CONECT C1G 4 N1F C1H H1G H1GA CONECT C1H 4 C1G C1I H1H H1HA CONECT C1I 4 C1H C1J H1I H1IA CONECT C1J 4 C1I N1K H1J H1JA CONECT N1K 3 C1J C1L HN1K CONECT C1L 4 N1K C1M H1L H1LA CONECT C1M 4 C1L C1N H1M H1MA CONECT C1N 4 C1M C1P N1O H1N CONECT C1P 4 C1N H1P H1PA H1PB CONECT N1O 3 C1N HN1O HN1C CONECT HN1B 1 N1B CONECT HN1A 1 N1B CONECT H1C 1 C1C CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1E 1 C1E CONECT H1EA 1 C1E CONECT HN1F 1 N1F CONECT H1G 1 C1G CONECT H1GA 1 C1G CONECT H1H 1 C1H CONECT H1HA 1 C1H CONECT H1I 1 C1I CONECT H1IA 1 C1I CONECT H1J 1 C1J CONECT H1JA 1 C1J CONECT HN1K 1 N1K CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1N 1 C1N CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H1PB 1 C1P CONECT HN1O 1 N1O CONECT HN1C 1 N1O END HET SPJ 46 HETSYN SPJ bis-(3R,3'R)-methyl spermine HETNAM SPJ (3R,3'R)-N~1~,N~1~'-butane-1,4-diyldibutane-1,3-diamine FORMUL SPJ C12 H30 N4 RESIDUE SPK 44 CONECT N1 4 C2 H1A H1B H1C CONECT C2 4 N1 C3 H2A H2B CONECT C3 4 C2 C4 H3A H3B CONECT C4 4 C3 N5 H4A H4B CONECT N5 4 C4 C6 H5A H5B CONECT C6 4 N5 C7 H6A H6B CONECT C7 4 C6 C8 H7A H7B CONECT C8 4 C7 C9 H8A H8B CONECT C9 4 C8 N10 H9A H9B CONECT N10 4 C9 C11 H101 H102 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 4 C13 H141 H142 H143 CONECT H1A 1 N1 CONECT H1B 1 N1 CONECT H1C 1 N1 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5A 1 N5 CONECT H5B 1 N5 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H143 1 N14 END HET SPK 44 HETNAM SPK SPERMINE (FULLY PROTONATED FORM) FORMUL SPK C10 H30 N4 4+ RESIDUE SPL 81 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C19 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 N2 O19 C20 CONECT O19 1 C19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SPL 81 HETSYN SPL CERAMIDE HETNAM SPL OCTANOIC ACID (2-HYDROXY-1-HYDROXYMETHYL-HEPTADEC-3-ENY HETNAM 2 SPL L)-AMIDE FORMUL SPL C26 H51 N1 O3 RESIDUE SPM 40 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 HN0 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 HN41 HN42 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN41 1 N14 CONECT HN42 1 N14 END HET SPM 40 HETNAM SPM SPERMINE FORMUL SPM C10 H26 N4 RESIDUE SPN 113 CONECT CMA 4 O1 HMA1 HMA2 HMA3 CONECT O1 2 CMA C1 CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT C1 4 O1 CM1 CM2 C2 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CM3 C6 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CM4 C10 CONECT CM4 4 C9 HM41 HM42 HM43 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 CM5 C14 CONECT CM5 4 C13 HM51 HM52 HM53 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 CM6 C19 CONECT CM6 4 C18 HM61 HM62 HM63 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 CM7 C23 H22 CONECT CM7 4 C22 HM71 HM72 HM73 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 CM8 C27 CONECT CM8 4 C26 HM81 HM82 HM83 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 CM9 CMB CONECT CM9 4 C30 HM91 HM92 HM93 CONECT CMB 4 C30 HMB1 HMB2 HMB3 CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HM73 1 CM7 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT HM81 1 CM8 CONECT HM82 1 CM8 CONECT HM83 1 CM8 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT HM91 1 CM9 CONECT HM92 1 CM9 CONECT HM93 1 CM9 CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB END HET SPN 113 HETNAM SPN SPEROIDENONE FORMUL SPN C41 H70 O2 RESIDUE SPO 102 CONECT CM1 4 O1 HM11 HM12 HM13 CONECT O1 2 CM1 C1 CONECT C1 4 O1 C2 C3 C4 CONECT C2 4 C1 H21A H22A H23 CONECT C3 4 C1 H31 H32A H33 CONECT C4 4 C1 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H241 H242 H243 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C35 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C40 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET SPO 102 HETNAM SPO SPHEROIDENE FORMUL SPO C41 H60 O1 RESIDUE SPP 60 CONECT C2 3 C3 N1 N7 CONECT C3 3 C2 C4 N CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT C8 4 C9 N7 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT C11 4 C12 N10 H111 H112 CONECT C12 4 C11 N7 H121 H122 CONECT C 3 C14 N10 O CONECT C14 3 C C15 N13 CONECT C15 3 C14 C21 H15 CONECT C16 3 C17 C21 H16 CONECT C17 3 C16 C18 ND CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N13 CONECT C21 3 C15 C16 C20 CONECT CA 4 CB CC N HA CONECT CB 4 CA HB1 HB2 HB3 CONECT CC 4 CA HC1 HC2 HC3 CONECT CE 4 S HE1 HE2 HE3 CONECT N 3 C3 CA HN CONECT N1 2 C2 C6 CONECT N7 3 C2 C8 C12 CONECT N10 3 C9 C11 C CONECT N13 3 C14 C20 HN3 CONECT ND 3 C17 S HND CONECT O 1 C CONECT OS1 1 S CONECT OS2 1 S CONECT S 4 CE ND OS1 OS2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HC3 1 CC CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HN 1 N CONECT HN3 1 N13 CONECT HND 1 ND END HET SPP 60 HETSYN SPP Delavirdine HETNAM SPP (1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METH HETNAM 2 SPP YLAMINO)PYRIDINYL]PIPERAZINE FORMUL SPP C22 H28 N6 O3 S1 RESIDUE SPQ 42 CONECT O6P 2 P2 H6P CONECT P2 4 O6P O4P O5P O10 CONECT O4P 2 P2 H4P CONECT O5P 1 P2 CONECT O10 2 P2 C9 CONECT C9 4 O10 C8 C10 O3 CONECT C8 3 C9 O2' O9 CONECT O2' 2 C8 H2' CONECT O9 1 C8 CONECT C10 4 C9 F H101 H102 CONECT F 1 C10 CONECT O3 2 C9 C5 CONECT C5 4 O3 C4 C6 H5 CONECT C4 4 C5 O2 C3 H4 CONECT O2 2 C4 HO2 CONECT C6 4 C5 C1 H61 H62 CONECT C1 3 C6 C7 C2 CONECT C7 3 C1 O5 O4 CONECT O5 2 C7 HO5 CONECT O4 1 C7 CONECT C2 3 C1 C3 H2 CONECT C3 4 C4 C2 O1 H3 CONECT O1 2 C3 P1 CONECT P1 4 O1 O3P O2P O1P CONECT O3P 2 P1 H3P CONECT O2P 2 P1 H2P CONECT O1P 1 P1 CONECT H6P 1 O6P CONECT H4P 1 O4P CONECT H2' 1 O2' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO2 1 O2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3P 1 O3P CONECT H2P 1 O2P END HET SPQ 42 HETNAM SPQ (3R,4S,5R)-5-{[(1R)-1-CARBOXY-2-FLUORO-1-(PHOSPHONOOXY) HETNAM 2 SPQ ETHYL]OXY}-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-C HETNAM 3 SPQ ARBOXYLIC ACID FORMUL SPQ C10 H15 F1 O14 P2 RESIDUE SPR 133 CONECT C18 4 C19 C6 H181 H182 CONECT C19 3 C18 O19 H19 CONECT O19 1 C19 CONECT C1 3 C2 O1 O15 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O1A H5 CONECT C6 4 C18 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C20 H8 CONECT C9 4 C8 C10 O1C H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 O4 H171 H172 H173 CONECT C20 4 C8 H201 H202 H203 CONECT O1 1 C1 CONECT O3 2 C3 HO3 CONECT O15 2 C1 C15 CONECT O4 2 C4 C17 CONECT C1A 4 C2A O1A O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A N3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C7A 4 N3A H7A1 H7A2 H7A3 CONECT C8A 4 N3A H8A1 H8A2 H8A3 CONECT O1A 2 C5 C1A CONECT O2A 2 C2A HO2A CONECT N3A 3 C3A C7A C8A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B C7B O3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C7B 4 C3B H7B1 H7B2 H7B3 CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O1C O5C H1C1 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C N4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 4 C5C H6C1 H6C2 H6C3 CONECT C7C 4 N4C H7C1 H7C2 H7C3 CONECT C8C 4 N4C H8C1 H8C2 H8C3 CONECT O1C 2 C9 C1C CONECT N4C 3 C4C C7C C8C CONECT O5C 2 C1C C5C CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO3 1 O3 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT HO2A 1 O2A CONECT H1B 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT HO3B 1 O3B CONECT HO4B 1 O4B CONECT H1C1 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6C3 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H7C3 1 C7C CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H8C3 1 C8C END HET SPR 133 HETNAM SPR SPIRAMYCIN I FORMUL SPR C43 H74 N2 O14 RESIDUE SPS 42 CONECT C1 3 O1 N2 C6 CONECT O1 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 O3 N4 CONECT O3 1 C3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C7 C6 CONECT C7 4 C5 H71 H72 H73 CONECT C6 3 C1 C5 C8 CONECT C8 3 C6 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 O10 N11 CONECT O10 1 C10 CONECT N11 3 C10 C12 HN11 CONECT C12 4 N11 C13 C14 H121 CONECT C13 4 C12 O13 H131 H132 CONECT O13 2 C13 HO13 CONECT C14 4 C12 S15 H141 H142 CONECT S15 3 C14 O15 C16 CONECT O15 1 S15 CONECT C16 4 S15 S17 H161 H162 CONECT S17 2 C16 C18 CONECT C18 4 S17 H181 H182 H183 CONECT HN2 1 N2 CONECT HN4 1 N4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H91 1 C9 CONECT HN11 1 N11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO13 1 O13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET SPS 42 HETNAM SPS SPARSOMYCIN FORMUL SPS C13 H19 N3 O5 S2 RESIDUE SPT 36 CONECT S5' 2 C5' P CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 S5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT P 4 S5' OP3 OP1 OP2 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 END HET SPT 36 HETNAM SPT 5'-THIO-THYMIDINE PHOSPHONIC ACID FORMUL SPT C10 H15 N2 O7 P1 S1 RESIDUE SPU 81 CONECT C11 4 C14 C21 H11 H11A CONECT C14 4 C11 C17 H14 H14A CONECT C17 4 C14 C20 H17 H17A CONECT C20 4 C17 C23 H20 H20A CONECT C23 4 C20 C26 H23 H23A CONECT C26 4 C23 C29 H26 H26A CONECT C29 4 C26 C32 H29 H29A CONECT C32 4 C29 C35 H32 H32A CONECT C35 4 C32 C38 H35 H35A CONECT C38 4 C35 C41 H38 H38A CONECT C41 3 C38 C43 H41 CONECT C43 3 C41 C45 H43 CONECT C45 4 C43 O47 C49 H45 CONECT O47 2 C45 HO47 CONECT C49 4 C45 N51 C54 H49 CONECT N51 3 C49 HN51 HN5A CONECT C54 4 C49 O57 H54 H54A CONECT O57 2 C54 P58 CONECT P58 4 O57 O59 O60 O61 CONECT O59 2 P58 H59 CONECT O60 1 P58 CONECT O61 2 P58 C62 CONECT C62 4 O61 C65 H62 H62A CONECT C65 4 C62 N68 H65 H65A CONECT N68 4 C65 C70 C74 C78 CONECT C70 4 N68 H70 H70A H70B CONECT C74 4 N68 H74 H74A H74B CONECT C78 4 N68 H78 H78A H78B CONECT C21 4 C11 C22 H44 H451 CONECT C22 4 C21 C231 H46 H47 CONECT C231 4 C22 H48 H491 H50 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H45 1 C45 CONECT HO47 1 O47 CONECT H49 1 C49 CONECT HN51 1 N51 CONECT HN5A 1 N51 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H59 1 O59 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT H70 1 C70 CONECT H70A 1 C70 CONECT H70B 1 C70 CONECT H74 1 C74 CONECT H74A 1 C74 CONECT H74B 1 C74 CONECT H78 1 C78 CONECT H78A 1 C78 CONECT H78B 1 C78 CONECT H44 1 C21 CONECT H451 1 C21 CONECT H46 1 C22 CONECT H47 1 C22 CONECT H48 1 C231 CONECT H491 1 C231 CONECT H50 1 C231 END HET SPU 81 HETSYN SPU sphingosylphosphorylcholine, sphingosine phosphorylchol HETSYN 2 SPU ine HETNAM SPU 2-{[(R)-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl HETNAM 2 SPU ]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanamini HETNAM 3 SPU um FORMUL SPU C23 H50 N2 O5 P1 1+ RESIDUE SPV 14 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 H2'O CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 S H31 H32 CONECT O2 1 C2 CONECT S 4 C3 O1S O2S O3S CONECT O1S 1 S CONECT O2S 2 S H2SO CONECT O3S 1 S CONECT H2'O 1 O2' CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2SO 1 O2S END HET SPV 14 HETNAM SPV SULFOPYRUVATE FORMUL SPV C3 H4 O6 S1 RESIDUE SPW 44 CONECT N1 4 C2 D1A D1B D1C CONECT C2 4 N1 C3 H2A H2B CONECT C3 4 C2 C4 H3A H3B CONECT C4 4 C3 N5 H4A H4B CONECT N5 4 C4 C6 D5A D5B CONECT C6 4 N5 C7 H6A H6B CONECT C7 4 C6 C8 H7A H7B CONECT C8 4 C7 C9 H8A H8B CONECT C9 4 C8 N10 H9A H9B CONECT N10 4 C9 C11 DXT DXU CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 4 C13 DXX DXY DXZ CONECT D1A 1 N1 CONECT D1B 1 N1 CONECT D1C 1 N1 CONECT D5A 1 N5 CONECT D5B 1 N5 CONECT DXT 1 N10 CONECT DXU 1 N10 CONECT DXX 1 N14 CONECT DXY 1 N14 CONECT DXZ 1 N14 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 END HET SPW 44 HETSYN SPW SPERMINE (FULLY DEUTERATED FORM) HETNAM SPW N,N'-BIS(3-AMMONIOPROPYL)BUTANE-1,4-DIAMINIUM FORMUL SPW C10 H20 N4 4+ RESIDUE SPX 153 CONECT O40 1 C40 CONECT C40 3 O40 C39 O11 CONECT C39 3 C40 C9 H39 CONECT C9 3 C39 C10 C8 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 H5 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 O7 C6 H7 CONECT O7 2 C7 C48 CONECT C48 4 O7 H481 H482 H483 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 C38 C4 CONECT C38 4 C5 H381 H382 H383 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1 O25 CONECT O1 1 C1 CONECT O25 2 C1 C25 CONECT O11 2 C40 C11 CONECT C11 4 C10 O11 C12 H11 CONECT C12 4 C11 C41 C13 H12 CONECT C41 4 C12 H411 H412 H413 CONECT C13 4 C12 O13 C14 H13 CONECT O13 2 C13 C49 CONECT C49 4 O13 H491 H492 H493 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C15 C50 CONECT C50 4 O15 H501 H502 H503 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C42 C19 H18 CONECT C42 4 C18 H421 H422 H423 CONECT C19 4 C18 O19 C20 H19 CONECT O19 2 C19 H1 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 O21 C22 H21 CONECT O21 2 C21 C51 CONECT C51 4 O21 H511 H512 H513 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 C43 C25 H24 CONECT C43 4 C24 H431 H432 H433 CONECT C25 4 O25 C24 C26 H25 CONECT C26 4 C25 C44 C27 H26 CONECT C44 4 C26 H441 H442 H443 CONECT C27 4 C26 O27 C28 H27 CONECT O27 2 C27 C52 CONECT C52 4 O27 H521 H522 H523 CONECT C28 4 C27 C45 C29 H28 CONECT C45 4 C28 H451 H452 H453 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 3 C30 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 C46 C33 H32 CONECT C46 4 C32 H461 H462 H463 CONECT C33 4 C32 O33 C34 H33 CONECT O33 2 C33 C53 CONECT C53 4 O33 H531 H532 H533 CONECT C34 4 C33 C35 H341 H342 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N36 H36 CONECT N36 3 C36 C47 C37 CONECT C47 4 N36 H471 H472 H473 CONECT C37 3 N36 O37 H37 CONECT O37 1 C37 CONECT H39 1 C39 CONECT H10 1 C10 CONECT H5 1 O10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H13 1 C13 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H19 1 C19 CONECT H1 1 O19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H27 1 C27 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H28 1 C28 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H32 1 C32 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H33 1 C33 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H37 1 C37 END HET SPX 153 HETSYN SPX N-((4R,5R,9S,10S,11S,E)-11-((3R,5Z,7Z,11S,12S,13Z,15R,1 HETSYN 2 SPX 7S,18S,19Z,21S,23S,24R,25S,29S)-17,29-DIHYDROXY-3,15,21 HETSYN 3 SPX ,23-TETRAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-10,2 HETSYN 4 SPX 6-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN- HETSYN 5 SPX 11-YL)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXODODEC-1-ENYL)-N HETSYN 6 SPX -METHYLFORMAMIDE HETNAM SPX SPHINXOLIDE B FORMUL SPX C53 H85 N1 O14 RESIDUE SPY 15 CONECT S 4 C4 O2S O2 O1S CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2S 1 S CONECT O2 1 S CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT O1S 2 S HO1S CONECT HO1S 1 O1S END HET SPY 15 HETNAM SPY pyridine-4-sulfonic acid FORMUL SPY C5 H5 N1 O3 S1 RESIDUE SPZ 46 CONECT N1B 3 C1C HN1B HN1A CONECT C1C 4 N1B C1A C1D H1C CONECT C1A 4 C1C H1A H1AA H1AB CONECT C1D 4 C1C C1E H1D H1DA CONECT C1E 4 C1D N1F H1E H1EA CONECT N1F 3 C1E C1G HN1F CONECT C1G 4 N1F C1H H1G H1GA CONECT C1H 4 C1G C1I H1H H1HA CONECT C1I 4 C1H C1J H1I H1IA CONECT C1J 4 C1I N1K H1J H1JA CONECT N1K 3 C1J C1L HN1K CONECT C1L 4 N1K C1M H1L H1LA CONECT C1M 4 C1L C1N H1M H1MA CONECT C1N 4 C1M C1P N1O H1N CONECT C1P 4 C1N H1P H1PA H1PB CONECT N1O 3 C1N HN1O HN1C CONECT HN1B 1 N1B CONECT HN1A 1 N1B CONECT H1C 1 C1C CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1E 1 C1E CONECT H1EA 1 C1E CONECT HN1F 1 N1F CONECT H1G 1 C1G CONECT H1GA 1 C1G CONECT H1H 1 C1H CONECT H1HA 1 C1H CONECT H1I 1 C1I CONECT H1IA 1 C1I CONECT H1J 1 C1J CONECT H1JA 1 C1J CONECT HN1K 1 N1K CONECT H1L 1 C1L CONECT H1LA 1 C1L CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1N 1 C1N CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H1PB 1 C1P CONECT HN1O 1 N1O CONECT HN1C 1 N1O END HET SPZ 46 HETSYN SPZ bis-(3S,3'S)-methyl spermine HETNAM SPZ (3S,3'S)-N~1~,N~1~'-butane-1,4-diyldibutane-1,3-diamine FORMUL SPZ C12 H30 N4 RESIDUE SQ 23 CONECT O1 1 C2 CONECT O2 1 C3 CONECT N1 3 C1 C6 H1 CONECT N2 3 C4 C5 H3 CONECT C1 4 N1 C2 C4 H2 CONECT C2 3 O1 C1 C3 CONECT C3 3 O2 C2 C4 CONECT C4 4 N2 C1 C3 H4 CONECT C5 4 N2 H10 H11 H12 CONECT C6 4 N1 C7 H5 H6 CONECT C7 4 C6 H7 H8 H9 CONECT H1 1 N1 CONECT H3 1 N2 CONECT H2 1 C1 CONECT H4 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C7 END HET SQ 23 HETSYN SQ SQUARIC ACID HETNAM SQ 3-ETHYLAMINO-4-METHYLAMINO-CYCLOBUTANE-1,2-DIONE FORMUL SQ C7 H12 N2 O2 RESIDUE SQ9 53 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 CAK CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 CAM CONECT N9 2 C4 C8 CONECT CAK 4 O6 CAL HAK HAKA CONECT CAL 4 CAK CAP CAT HAL CONECT CAM 3 C8 CAU CAX CONECT CAO 3 CAU CAV HAO CONECT CAP 4 CAL CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAL CAS HAT HATA CONECT CAU 3 CAM CAO HAU CONECT CAV 3 CAO CAW HAV CONECT CAW 3 CAV CAX SAZ CONECT CAX 3 CAM CAW CAY CONECT CAY 4 CAX HAY HAYA HAYB CONECT SAZ 4 CAW OBA NBB OBC CONECT OBA 1 SAZ CONECT NBB 3 SAZ HNBB HNBA CONECT OBC 1 SAZ CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN7 1 N7 CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY CONECT HNBB 1 NBB CONECT HNBA 1 NBB END HET SQ9 53 HETNAM SQ9 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methy HETNAM 2 SQ9 lbenzenesulfonamide FORMUL SQ9 C19 H24 N6 O3 S1 RESIDUE SQA 81 CONECT C1 4 N2 H1C1 H1C2 H1C3 CONECT N2 3 C1 C3 C25 CONECT C3 4 N2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 3 C5 C7 C26 CONECT C7 3 C6 C8 H7 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 3 C9 C11 C27 CONECT C11 3 C10 C12 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C28 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C29 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C30 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 N2 H251 H252 H253 CONECT C26 4 C6 H261 H262 H263 CONECT C27 4 C10 H271 H272 H273 CONECT C28 4 C15 H281 H282 H283 CONECT C29 4 C19 H291 H292 H293 CONECT C30 4 C23 H301 H302 H303 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET SQA 81 HETSYN SQA (4E,8E,12Z,16Z)-N,N,4,8,13,17,21-HEPTAMETHYLDOCOSA-4,8, HETSYN 2 SQA 12,16,20-PENTAEN-1-AMINE HETNAM SQA 2-AZASQUALENE FORMUL SQA C29 H51 N1 RESIDUE SQD 132 CONECT O6 2 C44 C1 CONECT C44 4 O6 C45 H441 H442 CONECT C45 4 C44 C46 O47 H45 CONECT C46 4 C45 O48 H461 H462 CONECT O47 2 C45 C7 CONECT C7 3 O47 O49 C8 CONECT O49 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT O48 2 C46 C23 CONECT C23 3 O48 O10 C24 CONECT O10 1 C23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 4 C37 H381 H382 H383 CONECT C1 4 O6 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 S H61 H62 CONECT O5 2 C1 C5 CONECT S 4 C6 O7 O8 O9 CONECT O7 1 S CONECT O8 2 S HO8 CONECT O9 1 S CONECT H441 1 C44 CONECT H442 1 C44 CONECT H45 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO8 1 O8 END HET SQD 132 HETSYN SQD SULFOQUINOVOSYLDIACYLGLYCEROL HETNAM SQD 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOS HETNAM 2 SQD YL]-SN-GLYCEROL FORMUL SQD C41 H78 O12 S1 RESIDUE SQL 80 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H4 H5 H6 CONECT C4 3 C2 C5 H7 CONECT C5 4 C4 C6 H8 H43 CONECT C6 4 C5 C7 H9 H44 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H10 H11 H12 CONECT C9 3 C7 C10 H13 CONECT C10 4 C9 C11 H14 H45 CONECT C11 4 C10 C12 H15 H46 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H16 H17 H18 CONECT C14 3 C12 C15 H19 CONECT C15 4 C14 C16 H20 H21 CONECT C16 4 C15 C17 H22 H47 CONECT C17 3 C16 C18 H23 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H24 H25 H26 CONECT C20 4 C18 C21 H27 H48 CONECT C21 4 C20 C22 H28 H49 CONECT C22 3 C21 C23 H29 CONECT C23 3 C22 C24 C30 CONECT C24 4 C23 C25 H30 H50 CONECT C25 4 C24 C26 H31 H32 CONECT C26 3 C25 C27 H33 CONECT C27 3 C26 C28 C29 CONECT C28 4 C27 H34 H35 H36 CONECT C29 4 C27 H37 H38 H39 CONECT C30 4 C23 H40 H41 H42 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C20 CONECT H28 1 C21 CONECT H29 1 C22 CONECT H30 1 C24 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C26 CONECT H34 1 C28 CONECT H35 1 C28 CONECT H36 1 C28 CONECT H37 1 C29 CONECT H38 1 C29 CONECT H39 1 C29 CONECT H40 1 C30 CONECT H41 1 C30 CONECT H42 1 C30 CONECT H43 1 C5 CONECT H44 1 C6 CONECT H45 1 C10 CONECT H46 1 C11 CONECT H47 1 C16 CONECT H48 1 C20 CONECT H49 1 C21 CONECT H50 1 C24 END HET SQL 80 HETSYN SQL squalene HETNAM SQL (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2, HETNAM 2 SQL 6,10,14,18,22-hexaene FORMUL SQL C30 H50 RESIDUE SQO 41 CONECT N1 3 C6 C2 HN1 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 C10 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 O16 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 N12 C9 CONECT C10 3 C4 C9 H10 CONECT N12 3 C8 C13 HN12 CONECT C13 3 N12 N14 N15 CONECT C2 3 N1 N3 H2 CONECT C9 3 C8 C10 N14 CONECT N14 2 C13 C9 CONECT N15 3 C13 C25 HN15 CONECT O16 1 C6 CONECT C25 4 N15 C11 H25 H25A CONECT C11 4 C25 N6 H9 H101 CONECT N6 3 C11 C12 C15 CONECT C12 4 N6 C131 H11 H12 CONECT C131 4 C12 O2 H13 H14 CONECT O2 2 C131 C14 CONECT C14 4 O2 C15 H15 H16 CONECT C15 4 N6 C14 H17 H18 CONECT HN1 1 N1 CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H2 1 C2 CONECT HN15 1 N15 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H9 1 C11 CONECT H101 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C131 CONECT H14 1 C131 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 END HET SQO 41 HETNAM SQO 2-{[2-(4-Morpholinyl)ethyl]amino}-1,7-dihydro-8H-imidaz HETNAM 2 SQO o[4,5-g]quinazolin-8-one FORMUL SQO C15 H18 N6 O2 RESIDUE SQS 58 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 4 C5 C7 H3 H4 CONECT C7 4 C6 C8 H5 H6 CONECT C8 4 C7 C9 H7 H8 CONECT C10 4 C9 C11 H9 H10 CONECT C13 4 C12 C14 H11 H12 CONECT C15 4 C14 C16 H13 H14 CONECT C17 4 C16 C18 H15 H16 CONECT O3 2 C3 H17 CONECT C3 4 C4 O3 C2 H18 CONECT C2 4 C3 N2 C1 H19 CONECT N2 3 C2 H20 H21 CONECT C1 4 C2 O1 H23 H24 CONECT O1 2 C1 H25 CONECT C9 4 C8 C10 H26 H27 CONECT C11 4 C10 C12 H28 H29 CONECT C12 4 C13 C11 H30 H31 CONECT C14 4 C13 C15 H32 H33 CONECT C16 4 C15 C17 H34 H35 CONECT C18 4 C17 H36 H37 H38 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 O3 CONECT H18 1 C3 CONECT H19 1 C2 CONECT H20 1 N2 CONECT H21 1 N2 CONECT H23 1 C1 CONECT H24 1 C1 CONECT H25 1 O1 CONECT H26 1 C9 CONECT H27 1 C9 CONECT H28 1 C11 CONECT H29 1 C11 CONECT H30 1 C12 CONECT H31 1 C12 CONECT H32 1 C14 CONECT H33 1 C14 CONECT H34 1 C16 CONECT H35 1 C16 CONECT H36 1 C18 CONECT H37 1 C18 CONECT H38 1 C18 END HET SQS 58 HETSYN SQS D-Sphingosine HETNAM SQS (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol FORMUL SQS C18 H37 N1 O2 RESIDUE SQU 83 CONECT C1 4 C2 H11 H12A H13 CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C9 H71 H72 CONECT C9 4 C7 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C20 H181 H182 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C25 H231 H232 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET SQU 83 HETSYN SQU LIPID FRAGMENT HETNAM SQU 2,10,23-TRIMETHYL-TETRACOSANE FORMUL SQU C27 H56 RESIDUE SQX 113 CONECT O6 1 C5 CONECT C5 3 O6 O1 C4 CONECT O1 2 C5 C2 CONECT C2 4 O1 C3 C8 H2 CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C5 C3 C7 H4 CONECT C7 4 C4 H71C H72C H73C CONECT C8 3 C2 C13 C9 CONECT C13 3 C8 C14 C12 CONECT C14 4 C13 H141 H142 H143 CONECT C12 4 C13 C27 C15 H12 CONECT C27 4 C12 C10 C32 C28 CONECT C10 4 C27 C9 H101 H102 CONECT C9 4 C8 C10 H91C H92C CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C19 C17 CONECT C19 4 C16 H191 H192 H193 CONECT C17 4 C16 O20 C18 H17 CONECT O20 2 C17 H20 CONECT C18 4 C17 C21 H181 H182 CONECT C21 4 C18 O48 C81 H21 CONECT O48 2 C21 C23 CONECT C81 4 C21 C80 H811 H812 CONECT C80 4 C81 C23 H801 H802 CONECT C23 4 O48 C80 O44 C55 CONECT O44 2 C23 C43 CONECT C55 4 C23 C42 H551 H552 CONECT C42 4 C55 C43 H421 H422 CONECT C43 4 O44 C42 C51 O47 CONECT C51 4 C43 C53 O52 C50 CONECT C53 4 C51 H531 H532 H533 CONECT O52 2 C51 H52 CONECT C50 4 C51 C49 H501 H502 CONECT C49 4 C50 C48 H491 H492 CONECT O47 2 C43 C48 CONECT C48 4 C49 O47 C37 H48 CONECT C37 4 C48 C36 H371 H372 CONECT C36 3 C37 C38 C35 CONECT C38 3 C36 H381 H382 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 3 C27 C33 N31 CONECT N31 2 C32 C30 CONECT C30 4 N31 C29 H301 H302 CONECT C29 4 C30 C6 C46 H29 CONECT C6 4 C29 H61C H62C H63C CONECT C46 4 C29 C22 C28 H46 CONECT C22 4 C46 H221 H222 H223 CONECT C28 4 C27 C46 H281 H282 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H20 1 O20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 C21 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H52 1 O52 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H48 1 C48 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H46 1 C46 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET SQX 113 HETNAM SQX 13-DESMETHYL SPIROLIDE C FORMUL SQX C42 H63 N1 O7 RESIDUE SR 1 END HET SR 1 HETNAM SR STRONTIUM ION FORMUL SR Sr1 2+ RESIDUE SR1 23 CONECT CS 4 S HS1 HS2 HS3 CONECT S 2 CS C5' CONECT C5' 4 S C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' O1' C2' H1' CONECT O1' 2 C1' HO'1 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HO'1 1 O1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' END HET SR1 23 HETNAM SR1 5-S-METHYL-5-THIO-ALPHA-D-RIBOFURANOSE FORMUL SR1 C6 H12 O4 S1 RESIDUE SR2 47 CONECT C4 3 C3 C5 H4 CONECT C3 3 C4 BRR1 C22 CONECT BRR1 1 C3 CONECT C22 3 C3 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C5 H20 CONECT C5 3 C4 C20 N1 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 C7 N3 CONECT C7 3 C6 C8 C18 CONECT C8 3 C7 C9 H8 CONECT N3 2 C6 C19 CONECT C19 3 N3 N2 H19 CONECT N2 2 C19 C18 CONECT C18 3 C7 N2 C17 CONECT C17 3 C18 C13 H17 CONECT C13 3 C17 C9 H13 CONECT C9 3 C8 C13 N11 CONECT N11 3 C9 C10 HN11 CONECT C10 3 N11 O61 C11 CONECT O61 1 C10 CONECT C11 3 C10 C51 H111 CONECT C51 3 C11 C61 H511 CONECT C61 4 C51 N63 H611 H612 CONECT N63 3 C61 C65 C67 CONECT C65 4 N63 H651 H652 H653 CONECT C67 4 N63 H671 H672 H673 CONECT H4 1 C4 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H13 1 C13 CONECT HN11 1 N11 CONECT H111 1 C11 CONECT H511 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H653 1 C65 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 END HET SR2 47 HETNAM SR2 (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dim HETNAM 2 SR2 ethylamino)but-2-enamide FORMUL SR2 C20 H20 Br1 N5 O1 RESIDUE SR3 37 CONECT C 3 O CA OXT CONECT N 3 CA CAL HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG CAA SAT CONECT CG 3 CB OD1 OD2 CONECT CAA 4 CB HAA HAAA HAAB CONECT NAB 3 CAP HNAB HNAA CONECT OAC 1 CAJ CONECT OAD 1 CAP CONECT OAG 2 SAT HOAG CONECT OAH 2 SAT HOAH CONECT CAJ 3 OAC CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 N CAK HAL CONECT CAM 4 CAP OD2 HAM HAMA CONECT CAP 3 NAB OAD CAM CONECT SAT 4 CB OAG OAH HSAT CONECT OD1 1 CG CONECT OD2 2 CG CAM CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HA 1 CA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HOXT 1 OXT CONECT HSAT 1 SAT END HET SR3 37 HETNAM SR3 (2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~- HETNAM 2 SR3 sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]a HETNAM 3 SR3 mino}butanoic acid FORMUL SR3 C10 H16 N2 O8 S1 RESIDUE SR7 57 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC NBE CONECT CAC 3 CAB CAD CAZ CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE HAF CONECT CAG 3 CAH NAL CAP CONECT CAH 3 CAG NAI CAO CONECT NAI 2 CAH CAJ CONECT CAJ 3 NAI CAK HAJ CONECT CAK 3 CAJ NAL CBF CONECT NAL 2 CAG CAK CONECT CAM 3 CAN CAP HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAH CAN HAO CONECT CAP 3 CAG CAM HAP CONECT CAQ 4 CAR NAV HAQ HAQA CONECT CAR 4 CAQ NAS HAR HARA CONECT NAS 3 CAR CAT HNAS CONECT CAT 4 NAS CAU HAT HATA CONECT CAU 4 CAT NAV HAU HAUA CONECT NAV 3 CAQ CAU CBH CONECT NAW 3 CAX CBA CBD CONECT CAX 3 NAW NAY SBB CONECT NAY 2 CAX CAZ CONECT CAZ 3 CAC NAY CBA CONECT CBA 3 NAW CAZ HBA CONECT SBB 2 CAX CBC CONECT CBC 3 SBB CBD HBC CONECT CBD 3 NAW CBC CBH CONECT NBE 3 CAB CBF HNBE CONECT CBF 3 CAK NBE OBG CONECT OBG 1 CBF CONECT CBH 4 NAV CBD HBH HBHA CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBA 1 CBA CONECT HBC 1 CBC CONECT HNBE 1 NBE CONECT HBH 1 CBH CONECT HBHA 1 CBH END HET SR7 57 HETNAM SR7 N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazo HETNAM 2 SR7 l-6-yl]phenyl}quinoxaline-2-carboxamide FORMUL SR7 C25 H23 N7 O1 S1 RESIDUE SRA 37 CONECT P 4 OP1 S2P OP3 O5' CONECT OP1 2 P HOP1 CONECT S2P 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' O2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O2' 2 C2' HO2' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HO2' 1 O2' END HET SRA 37 HETNAM SRA ADENOSINE -5'-THIO-MONOPHOSPHATE FORMUL SRA C10 H14 N5 O6 P1 S1 RESIDUE SRB 37 CONECT C1 3 C2 C6 C7' CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 H10 CONECT C7' 4 C1 C8' H7'1 H7'2 CONECT C8' 4 C7' N B H8' CONECT C9' 4 C H9'1 H9'2 H9'3 CONECT C 3 C9' N O CONECT N 3 C8' C HN CONECT O 1 C CONECT O1B 2 B HOB1 CONECT O2B 2 B HOB2 CONECT O3B 2 B HOB3 CONECT B 4 C8' O1B O2B O3B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT HN 1 N CONECT HOB1 1 O1B CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET SRB 37 HETNAM SRB L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID FORMUL SRB C14 H17 B1 N1 O4 1- RESIDUE SRD 37 CONECT C1 3 C2 C6 C7' CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 H10 CONECT C7' 4 C1 C8' H7'1 H7'2 CONECT C8' 4 C7' N B H8' CONECT C9' 4 C H9'1 H9'2 H9'3 CONECT C 3 C9' N O CONECT N 3 C8' C HN CONECT O 1 C CONECT O1B 2 B HOB1 CONECT O2B 2 B HOB2 CONECT O3B 2 B HOB3 CONECT B 4 C8' O1B O2B O3B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8' 1 C8' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' CONECT HN 1 N CONECT HOB1 1 O1B CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET SRD 37 HETNAM SRD D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID FORMUL SRD C14 H17 B1 N1 O4 1- RESIDUE SRE 37 CONECT CL19 1 C16 CONECT C16 3 CL19 C15 C17 CONECT C15 3 C16 CL20 C14 CONECT CL20 1 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C13 3 C18 C14 C4 CONECT C14 3 C15 C13 H14 CONECT C4 4 C13 C5 C3 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 C1 CONECT C1 4 C10 N11 C2 H1 CONECT N11 3 C1 C12 H16 CONECT C12 4 N11 H12 H12A H171 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C4 C2 H3 H3A CONECT H17 1 C17 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H16 1 N11 CONECT H171 1 C12 END HET SRE 37 HETSYN SRE Sertraline HETNAM SRE (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahy HETNAM 2 SRE dronaphthalen-1-amine FORMUL SRE C17 H17 Cl2 N1 RESIDUE SRG 74 CONECT C8 3 N7 O9 N36 CONECT C6 4 C4 H6 H6A H6B CONECT C5 4 C4 H5 H5A H5B CONECT C4 4 C6 C5 C3 H4 CONECT O2 1 C1 CONECT C1 3 O2 C3 O35 CONECT C3 4 C4 C1 N7 H3 CONECT N7 3 C8 C3 HN7 CONECT O9 1 C8 CONECT N36 3 C8 C11 HN36 CONECT C11 4 N36 C12 C15 H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 H14 H14A H14B CONECT C15 3 C11 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C19 C34 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 HN21 CONECT C22 4 N21 C23 C26 H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H24 H24A H24B CONECT C25 4 C23 H25 H25A H25B CONECT C26 3 C22 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C31 HN30 CONECT C31 4 N30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 3 C32 C34 H33 CONECT C34 3 C18 C33 H34 CONECT O35 2 C1 HO35 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT HN36 1 N36 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN30 1 N30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HO35 1 O35 END HET SRG 74 HETSYN SRG Syringolin A HETNAM SRG (2S)-2-[[(2S)-1-[[(5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1, HETNAM 2 SRG 6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxo- HETNAM 3 SRG butan-2-yl]carbamoylamino]-3-methyl-butanoic acid FORMUL SRG C24 H39 N5 O6 RESIDUE SRI 12 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 2 C HO CONECT CA 3 C N CB CONECT N 2 CA HN CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT HN 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG CONECT HO 1 O END HET SRI 12 HETSYN SRI IMINO-SERINE HETNAM SRI (2Z)-3-HYDROXY-2-IMINOPROPANOIC ACID FORMUL SRI C3 H5 N1 O3 RESIDUE SRL 75 CONECT C1 3 C2 C6 C12 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C5 C8 HC7 CONECT C8 3 C7 P9 P10 CONECT P9 4 C8 O20 O21 O24 CONECT P10 4 C8 O27 O28 O31 CONECT O11 2 C2 H11 CONECT C12 4 C1 C14 C15 C16 CONECT C13 4 C3 C17 C18 C19 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 C12 H151 H152 H153 CONECT C16 4 C12 H161 H162 H163 CONECT C17 4 C13 H171 H172 H173 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C13 H191 H192 H193 CONECT O20 1 P9 CONECT O21 2 P9 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT O24 2 P9 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT O27 1 P10 CONECT O28 2 P10 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT O31 2 P10 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 H331 H332 H333 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT H11 1 O11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET SRL 75 HETSYN SRL SR12813 HETNAM SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHO HETNAM 2 SRL SPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER FORMUL SRL C24 H42 O7 P2 RESIDUE SRM 105 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 4 C1A CMA CDA C3A CONECT CMA 4 C2A HMA1 HMA2 HMA3 CONECT CDA 4 C2A CEA HDA1 HDA2 CONECT CEA 3 CDA O3A O4A CONECT O3A 1 CEA CONECT O4A 2 CEA H4A CONECT C3A 3 C2A CAA C4A CONECT CAA 4 C3A CBA HAA1 HAA2 CONECT CBA 4 CAA CCA HBA1 HBA2 CONECT CCA 3 CBA O1A O2A CONECT O1A 1 CCA CONECT O2A 2 CCA H2A CONECT C4A 3 CHB NA C3A CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 4 C1B CMB CDB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CDB 4 C2B CEB HDB1 HDB2 CONECT CEB 3 CDB O3B O4B CONECT O3B 1 CEB CONECT O4B 2 CEB H4B CONECT C3B 3 C2B CAB C4B CONECT CAB 4 C3B CBB HAB1 HAB2 CONECT CBB 4 CAB CCB HBB1 HBB2 CONECT CCB 3 CBB O1B O2B CONECT O1B 1 CCB CONECT O2B 2 CCB H2B CONECT C4B 3 CHC NB C3B CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C CDC C3C CONECT CDC 4 C2C CEC HCD1 HCD2 CONECT CEC 3 CDC O3C O4C CONECT O3C 1 CEC CONECT O4C 2 CEC H4C CONECT C3C 3 C2C CAC C4C CONECT CAC 4 C3C CBC HAC1 HAC2 CONECT CBC 4 CAC CCC HBC1 HBC2 CONECT CCC 3 CBC O1C O2C CONECT O1C 1 CCC CONECT O2C 2 CCC H2C CONECT C4C 3 CHD NC C3C CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D CAD C3D CONECT CAD 4 C2D CBD HAD1 HAD2 CONECT CBD 4 CAD CCD HBD1 HBD2 CONECT CCD 3 CBD O1D O2D CONECT O1D 1 CCD CONECT O2D 2 CCD H2D CONECT C3D 3 C2D CDD C4D CONECT CDD 4 C3D CED HDD1 HDD2 CONECT CED 3 CDD O3D O4D CONECT O3D 1 CED CONECT O4D 2 CED H4D CONECT C4D 3 CHA ND C3D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HDA1 1 CDA CONECT HDA2 1 CDA CONECT H4A 1 O4A CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HDB1 1 CDB CONECT HDB2 1 CDB CONECT H4B 1 O4B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H2B 1 O2B CONECT HCD1 1 CDC CONECT HCD2 1 CDC CONECT H4C 1 O4C CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT H2C 1 O2C CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D CONECT HDD1 1 CDD CONECT HDD2 1 CDD CONECT H4D 1 O4D END HET SRM 105 HETNAM SRM SIROHEME FORMUL SRM C42 H42 Fe1 N4 O16 RESIDUE SRN 124 CONECT O11 1 C45 CONECT C45 3 O11 O10 C44 CONECT O10 2 C45 H10 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C39 H411 H412 CONECT C39 4 C41 C40 C38 H39 CONECT C40 4 C39 H401 H402 H403 CONECT C38 3 C39 C36 H38 CONECT C36 3 C38 C37 C32 CONECT C37 4 C36 H371 H372 H373 CONECT C32 4 C36 C33 O7 H32 CONECT C33 4 C32 C47 O1 H33 CONECT C47 3 C33 C46 H47 CONECT C46 3 C47 C31 H46 CONECT O1 2 C33 C1 CONECT O7 2 C32 C31 CONECT C31 4 C46 O7 C30 H31 CONECT C30 4 C31 C29 H301 H302 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 4 C28 C26 H271 H272 CONECT C26 4 C27 C25 H261 H262 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 4 C24 O6 C22 H23 CONECT O6 2 C23 HO6 CONECT C22 4 C23 O5 C21 H22 CONECT O5 2 C22 HO5 CONECT C21 4 C22 O9 C20 H21 CONECT O9 2 C21 C16 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 O4 C17 H19 CONECT O4 2 C19 HO4 CONECT C17 4 C19 C18 C16 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C16 4 O9 C17 C15 H16 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 O8 C10 H12 CONECT O8 2 C12 C35 CONECT C35 4 O8 C34 C8 H35 CONECT C34 4 C35 C9 H341 H342 CONECT C9 4 C34 C10 O3 H9 CONECT C10 4 C12 C9 C11 H1 CONECT C11 4 C10 H111 H112 H113 CONECT O3 2 C9 C8 CONECT C8 4 C35 O3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 O1 C2 O2 CONECT O2 1 C1 CONECT H10 1 O10 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H39 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H38 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H31 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT HO6 1 O6 CONECT H22 1 C22 CONECT HO5 1 O5 CONECT H21 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 C19 CONECT HO4 1 O4 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H16 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H35 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H9 1 C9 CONECT H1 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET SRN 124 HETNAM SRN SORANGICIN A FORMUL SRN C47 H66 O11 RESIDUE SRO 25 CONECT OH 2 CZ3 HOH CONECT CZ3 3 OH CH2 CE3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CZ2 NE1 CD2 CONECT NE1 3 CE2 CD1 HNE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD1 CD2 CB CONECT CD2 3 CE2 CG CE3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB NZ HA1 HA2 CONECT NZ 3 CA HNZ1 HNZ2 CONECT HOH 1 OH CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HNE1 1 NE1 CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA1 1 CA CONECT HA2 1 CA CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ END HET SRO 25 HETSYN SRO 3-(2-AMINOETHYL)-1H-INDOL-5-OL HETNAM SRO SEROTONIN FORMUL SRO C10 H12 N2 O1 RESIDUE SRP 48 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA C CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O 1 C CONECT C 3 O3A O CA CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT H2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG END HET SRP 48 HETNAM SRP SERYL ADENYLATE FORMUL SRP C13 H19 N6 O9 P1 RESIDUE SRR 51 CONECT CAA 4 CAQ HAA HAAA HAAB CONECT CAB 4 CAR HAB HABA HABB CONECT OAC 2 CAV HOAC CONECT OAD 2 CAW HOAD CONECT CAE 3 CAK CAV HAE CONECT CAF 3 CAL CAV HAF CONECT CAG 3 CAM CAW HAG CONECT CAH 3 CAN CAW HAH CONECT CAI 3 CAO CAX HAI CONECT CAJ 3 CAP CAX HAJ CONECT CAK 3 CAE CAZ HAK CONECT CAL 3 CAF CAZ HAL CONECT CAM 3 CAG CBA HAM CONECT CAN 3 CAH CBA HAN CONECT CAO 3 CAI CAY HAO CONECT CAP 3 CAJ CAY HAP CONECT CAQ 4 CAA OAS HAQ HAQA CONECT CAR 4 CAB CAT HAR HARA CONECT OAS 2 CAQ CAX CONECT CAT 3 CAR CAU CAY CONECT CAU 3 CAT CAZ CBA CONECT CAV 3 OAC CAE CAF CONECT CAW 3 OAD CAG CAH CONECT CAX 3 CAI CAJ OAS CONECT CAY 3 CAO CAP CAT CONECT CAZ 3 CAK CAL CAU CONECT CBA 3 CAM CAN CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR END HET SRR 51 HETNAM SRR 4,4'-[2-(4-ethoxyphenyl)but-1-ene-1,1-diyl]diphenol FORMUL SRR C24 H24 O3 RESIDUE SRS 72 CONECT S1 4 N5 N6 C2 C26 CONECT N5 2 S1 HN5 CONECT N6 2 S1 HN6 CONECT C2 4 S1 C3 H21 H22A CONECT C3 4 C2 C4 C13 H3 CONECT C4 3 C3 O3 N2 CONECT O3 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C6 C17 H5 CONECT C6 3 C5 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 C7 HN3 CONECT C7 4 N3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N4 H121 H122 CONECT N4 3 C12 C19 C21 CONECT C13 4 C3 C14 H131 H132 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C5 C18 H171 H172 CONECT C18 3 C17 C19 C20 CONECT C19 3 N4 C18 H19 CONECT C20 3 C18 C21 C22 CONECT C21 3 N4 C20 C23 CONECT C22 3 C20 C24 H22 CONECT C23 3 C21 C25 H23 CONECT C24 3 C22 C25 H24 CONECT C25 3 C23 C24 H25 CONECT C26 4 S1 H261 H262 H263 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET SRS 72 HETNAM SRS 4-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.0(13,18)]NO HETNAM 2 SRS NADECA-12(19),13(18),15,17-TETRAENE-10-CARBAMOYL)PENTA- HETNAM 3 SRS METHYLSULFONEDIIMINE FORMUL SRS C25 H39 N5 O2 S1 RESIDUE SRT 16 CONECT O1 2 C1 H1 CONECT O11 1 C1 CONECT C1 3 O1 O11 C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 3 C3 O4 O41 CONECT O4 1 C4 CONECT O41 2 C4 H41 CONECT H1 1 O1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H41 1 O41 END HET SRT 16 HETNAM SRT S,R MESO-TARTARIC ACID FORMUL SRT C4 H6 O6 RESIDUE SRX 74 CONECT S 4 C1 N1 O1 O2 CONECT CL 1 RU CONECT C1 3 S C2 C6 CONECT N1 3 S H1N1 H2N1 CONECT O1 1 S CONECT C2 3 C1 C3 H2 CONECT N2 3 C7 C8 HN2 CONECT O2 1 S CONECT C3 3 C2 C4 H3 CONECT N3 3 RU C9 C11 CONECT O3 1 C7 CONECT C4 3 C3 C5 C7 CONECT N4 3 RU C14 C15 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N2 O3 C4 CONECT C8 4 N2 C9 C14 H8 CONECT C9 3 N3 C8 C10 CONECT C10 3 C9 C13 H10 CONECT C11 3 N3 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C10 C12 H13 CONECT C14 3 N4 C8 C18 CONECT C15 3 N4 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 4 RU C20 C24 C29 CONECT C20 4 RU C19 C21 C28 CONECT C21 4 RU C20 C22 C27 CONECT C22 4 RU C21 C23 C26 CONECT C23 4 RU C22 C24 C25 CONECT C24 4 RU C19 C23 C30 CONECT C25 4 C23 H125 H225 H325 CONECT C26 4 C22 H126 H226 H326 CONECT C27 4 C21 H127 H227 H327 CONECT C28 4 C20 H128 H228 H328 CONECT C29 4 C19 H129 H229 H329 CONECT C30 4 C24 H130 H230 H330 CONECT H1N1 1 N1 CONECT H2N1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H125 1 C25 CONECT H225 1 C25 CONECT H325 1 C25 CONECT H126 1 C26 CONECT H226 1 C26 CONECT H326 1 C26 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H327 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT H328 1 C28 CONECT H129 1 C29 CONECT H229 1 C29 CONECT H329 1 C29 CONECT H130 1 C30 CONECT H230 1 C30 CONECT H330 1 C30 CONECT H8 1 C8 END HET SRX 74 HETNAM SRX chloro{N-[di(pyridin-2-yl-kappaN)methyl]-4-sulfamoylben HETNAM 2 SRX zamide}[(1,2,3,4,5,6-eta)-(1R,2R,3R,4S,5S,6S)-1,2,3,4,5 HETNAM 3 SRX ,6-hexamethylcyclohexane-1,2,3,4,5,6-hexayl]ruthenium(2 HETNAM 4 SRX +) FORMUL SRX C30 H34 Cl1 N4 O3 Ru1 S1 2+ RESIDUE SRY 79 CONECT C11 4 N11 C21 C61 H11 CONECT N11 3 C11 CA1 HN11 CONECT CA1 3 N11 NB1 NC1 CONECT NB1 3 CA1 HB11 HB12 CONECT NC1 2 CA1 HC11 CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C31 4 C21 N31 C41 H31 CONECT N31 3 C31 CD1 HN31 CONECT CD1 3 N31 NE1 NF1 CONECT NE1 3 CD1 HE11 HE12 CONECT NF1 2 CD1 HF11 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 C12 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C51 HO51 CONECT C61 4 C11 C51 O61 H61 CONECT O61 2 C61 HO61 CONECT C12 4 O41 C22 O42 H12 CONECT C22 4 C12 C32 O13 H22 CONECT C32 4 C22 O32 CG2 C42 CONECT O32 2 C32 HO32 CONECT CG2 3 C32 OG2 HG21 CONECT OG2 1 CG2 CONECT C42 4 C32 CH2 O42 H42 CONECT CH2 4 C42 HH21 HH22 HH23 CONECT O42 2 C12 C42 CONECT O13 2 C22 C13 CONECT C13 4 O13 C23 O53 H13 CONECT C23 4 C13 N23 C33 H23 CONECT N23 3 C23 CI3 HN23 CONECT CI3 4 N23 HI31 HI32 HI33 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 HO43 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT H11 1 C11 CONECT HN11 1 N11 CONECT HB11 1 NB1 CONECT HB12 1 NB1 CONECT HC11 1 NC1 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H31 1 C31 CONECT HN31 1 N31 CONECT HE11 1 NE1 CONECT HE12 1 NE1 CONECT HF11 1 NF1 CONECT H41 1 C41 CONECT H51 1 C51 CONECT HO51 1 O51 CONECT H61 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO32 1 O32 CONECT HG21 1 CG2 CONECT H42 1 C42 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HN23 1 N23 CONECT HI31 1 CI3 CONECT HI32 1 CI3 CONECT HI33 1 CI3 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 END HET SRY 79 HETSYN SRY STREPTOMYCIN A HETNAM SRY STREPTOMYCIN FORMUL SRY C21 H39 N7 O12 RESIDUE SRZ 24 CONECT CZ 4 CE OH HZ1C HZ2C CONECT CE 4 CZ CD HE1C HE2C CONECT CD 4 CE OG HD1C HD2C CONECT OG 2 CD CB CONECT CB 4 OG CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT HZ1C 1 CZ CONECT HZ2C 1 CZ CONECT HE1C 1 CE CONECT HE2C 1 CE CONECT HH 1 OH CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET SRZ 24 HETNAM SRZ PROPOXY-L-SERINE FORMUL SRZ C6 H13 N1 O4 RESIDUE SS0 53 CONECT C 4 N H HA HB CONECT N 3 C C16 C17 CONECT O 2 C01 C10 CONECT C01 3 O C02 C06 CONECT N01 2 C04 C07 CONECT C02 3 C01 C03 H02 CONECT N02 3 C05 C07 C12 CONECT C03 3 C02 C04 H03 CONECT N03 3 C07 HN03 HN0A CONECT C04 3 N01 C03 C05 CONECT N04 3 C11 C13 C14 CONECT C05 3 N02 C04 C06 CONECT C06 3 C01 C05 C08 CONECT C07 3 N01 N02 N03 CONECT C08 4 C06 C09 H08 H08A CONECT C09 4 C08 C10 C11 H09 CONECT C10 4 O C09 H10 H10A CONECT C11 4 N04 C09 H11 H11A CONECT C12 4 N02 C15 H12 H12A CONECT C13 4 N04 H13 H13A H13B CONECT C14 4 N04 H14 H14A H14B CONECT C15 4 C12 C16 H15 H15A CONECT C16 4 N C15 H16 H16A CONECT C17 4 N H17 H17A H17B CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H02 1 C02 CONECT H03 1 C03 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET SS0 53 HETNAM SS0 (8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)prop HETNAM 2 SS0 yl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine FORMUL SS0 C18 H29 N5 O1 RESIDUE SS1 19 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C8 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C1 H81 H82 H83 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET SS1 19 HETSYN SS1 (1S)-1-PHENYL-ETHANOL HETNAM SS1 1-PHENYLETHANOL FORMUL SS1 C8 H10 O1 RESIDUE SS2 19 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C8 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C1 H81 H82 H83 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET SS2 19 HETSYN SS2 1-PHENYLETHANOL HETNAM SS2 (1R)-1-PHENYLETHANOL FORMUL SS2 C8 H10 O1 RESIDUE SS3 49 CONECT N1 2 C8 N5 CONECT N3 2 C18 C19 CONECT C4 3 C5 C3 N5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C8 3 N1 C9 C3 CONECT C13 3 C17 C14 H13 CONECT C15 3 C14 C26 H15 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C17 3 C13 C16 C25 CONECT C20 3 C21 C1 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C18 O1 CONECT C24 4 O1 C23 H241 H242 CONECT C1 3 C6 C20 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C8 C2 CONECT N5 3 N1 C4 HA CONECT C14 3 C13 C15 H14 CONECT C16 3 C17 C26 H16 CONECT C18 3 N3 C22 H18 CONECT C19 3 N3 C20 H19 CONECT C26 3 C15 C16 H26 CONECT O1 2 C22 C24 CONECT C23 4 C24 C25 N4 H23 CONECT C25 4 C17 C23 H251 H252 CONECT N4 3 C23 H4N1 H4N2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HA 1 N5 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H6 1 C6 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H26 1 C26 CONECT H15 1 C15 END HET SS3 49 HETNAM SS3 (2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}- HETNAM 2 SS3 3-PHENYLPROPAN-2-AMINE FORMUL SS3 C22 H22 N4 O1 RESIDUE SS4 49 CONECT N1 2 C8 N5 CONECT N3 2 C18 C19 CONECT C4 3 C5 C3 N5 CONECT C5 3 C4 C6 HA CONECT C6 3 C5 C1 H6 CONECT C8 3 N1 C9 C3 CONECT C13 3 C17 C14 H13 CONECT C15 3 C14 C26 BR1 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C17 3 C13 C16 C25 CONECT C20 3 C21 C1 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C18 O1 CONECT C24 4 O1 C10 H241 H242 CONECT C1 3 C6 C20 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C8 C2 CONECT N5 3 N1 C4 H5 CONECT C14 3 C13 C15 H14 CONECT C16 3 C17 C26 H16 CONECT C18 3 N3 C22 H18 CONECT C19 3 N3 C20 H19 CONECT C26 3 C15 C16 H26 CONECT O1 2 C22 C24 CONECT C10 4 C24 C25 N4 H10 CONECT C25 4 C17 C10 H251 H252 CONECT N4 3 C10 H4N1 H4N2 CONECT BR1 1 C15 CONECT H5 1 N5 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HA 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H26 1 C26 CONECT H16 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H4N1 1 N4 CONECT H4N2 1 N4 END HET SS4 49 HETNAM SS4 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE FORMUL SS4 C22 H21 Br1 N4 O1 RESIDUE SS5 69 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C9 H7C1 H7C2 CONECT O8 2 C5 C29 CONECT C9 4 C7 C10 N12 H9 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C13 CONECT N12 3 C9 H121 H122 CONECT C13 3 O11 C14 C18 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 C24 CONECT C18 3 C13 C17 H18 CONECT C19 3 C20 C24 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N25 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C17 C19 C23 CONECT N25 3 C21 N26 H25 CONECT N26 2 N25 C27 CONECT C27 3 C22 N26 C28 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 O8 C30 H291 H292 CONECT C30 4 C29 C31 C35 H30 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C30 C34 H351 H352 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H25 1 N25 CONECT H23 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET SS5 69 HETNAM SS5 (2S)-1-[3-(CYCLOHEXYLMETHOXY)PHENYL]-3-{[5-(3-METHYL-1H HETNAM 2 SS5 -INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE FORMUL SS5 C29 H34 N4 O2 RESIDUE SS6 68 CONECT C4 3 C5 N3 CAO CONECT C5 3 C4 C6 CAS CONECT C6 3 C5 N1 NAY CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CBA 3 CAA CAP CAJ CONECT CAP 3 CBA CBE HAP CONECT CAJ 3 CBA CAH HAJ CONECT CAH 3 CAJ CAM HAH CONECT CAM 3 CAH CBE HAM CONECT CBE 3 CAP CAM NBK CONECT NBK 3 CBE NAV CBG CONECT NAV 2 NBK CBF CONECT CBF 3 NAV CBL CAR CONECT CBL 4 CBF CAC CAD CAB CONECT CAC 4 CBL HAC HACA HACB CONECT CAD 4 CBL HAD HADA HADB CONECT CAB 4 CBL HAB HABA HABB CONECT CAR 3 CBF CBG HAR CONECT CBG 3 NBK CAR NAX CONECT NAX 3 CBG CAZ H29 CONECT CAZ 3 NAX OAF NAW CONECT OAF 1 CAZ CONECT NAW 3 CAZ CBC HNAW CONECT CBC 3 NAW CAQ CAK CONECT CAQ 3 CBC CBD HAQ CONECT CAK 3 CBC CAG HAK CONECT CAG 3 CAK CAL HAG CONECT CAL 3 CAG CBD HAL CONECT CBD 3 CAQ CAL NAY CONECT NAY 3 C6 CBD H30 CONECT CAS 3 C5 CBB HAS CONECT CBB 3 CAS NAE CAN CONECT NAE 3 CBB HNAE HNAA CONECT CAN 3 CBB CAO HAN CONECT CAO 3 C4 CAN HAO CONECT C2 3 N1 N3 H2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAP 1 CAP CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAM 1 CAM CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAR 1 CAR CONECT HNAW 1 NAW CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT H2 1 C2 CONECT H29 1 NAX CONECT H30 1 NAY END HET SS6 68 HETNAM SS6 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-b HETNAM 2 SS6 utyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL SS6 C29 H30 N8 O1 RESIDUE SS7 48 CONECT O11 1 C8 CONECT C8 3 O11 C5 N9 CONECT C5 3 C8 C4 C6 CONECT C4 3 C5 C3 H1 CONECT C3 3 C4 C2 H2 CONECT C2 3 C3 C1 H3 CONECT C1 3 C2 C6 H4 CONECT C6 3 C5 C1 C7 CONECT C7 3 C6 O10 N9 CONECT O10 1 C7 CONECT N9 3 C8 C7 C12 CONECT C12 4 N9 C14 C13 H5 CONECT C14 4 C12 H6 H7 H8 CONECT C13 4 C12 O15 H9 H10 CONECT O15 2 C13 C16 CONECT C16 3 O15 C17 C21 CONECT C17 3 C16 C22 C18 CONECT C22 4 C17 H11 H12 H13 CONECT C18 3 C17 C19 H14 CONECT C21 3 C16 C23 C20 CONECT C23 4 C21 H15 H16 H17 CONECT C20 3 C21 C19 H18 CONECT C19 3 C18 C20 O24 CONECT O24 2 C19 C25 CONECT C25 3 O24 O27 C26 CONECT O27 1 C25 CONECT C26 4 C25 H19 H20 H21 CONECT H1 1 C4 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 C1 CONECT H5 1 C12 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C18 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C20 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C26 END HET SS7 48 HETNAM SS7 4-{[(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)prop HETNAM 2 SS7 yl]oxy}-3,5-dimethylphenyl acetate FORMUL SS7 C21 H21 N1 O5 RESIDUE SS8 30 CONECT C1 3 O2 O3 C4 CONECT O2 2 C1 HO2 CONECT O3 1 C1 CONECT C4 3 C1 N5 C8 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 C7 C11 CONECT C7 3 C6 C8 O9 CONECT C8 3 C4 C7 H8 CONECT O9 2 C7 C10 CONECT C10 3 O9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN5 1 N5 END HET SS8 30 HETNAM SS8 3-PHENETHYL-4H-FURO[3,2-B]PYRROLE-5-CARBOXYLIC ACID FORMUL SS8 C15 H11 N1 O3 RESIDUE SSA 48 CONECT N10 3 CA HN11 HN12 CONECT CA 4 N10 CB C9 HA CONECT CB 4 CA OG HB1 HB2 CONECT OG 2 CB HOG CONECT C9 3 CA O9 N8 CONECT O9 1 C9 CONECT N8 3 C9 S1 HN8 CONECT S1 4 N8 O1S O2S O5' CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O5' 2 S1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HN11 1 N10 CONECT HN12 1 N10 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HOG 1 OG CONECT HN8 1 N8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET SSA 48 HETNAM SSA 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE FORMUL SSA C13 H19 N7 O8 S1 RESIDUE SSB 26 CONECT S1 3 C2 C5 O6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 S1 C4 H51 H52 CONECT O6 1 S1 CONECT C7 4 C3 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 H101 H102 H103 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET SSB 26 HETNAM SSB 3-BUTYLTHIOLANE 1-OXIDE FORMUL SSB C8 H16 O1 S1 RESIDUE SSC 23 CONECT NS 3 C1S C4S HNS CONECT C1S 4 NS CS CSS H1S CONECT CS 3 C1S O1S O2S CONECT O1S 1 CS CONECT O2S 2 CS H2S CONECT CSS 4 C1S C3S HSS1 HSS2 CONECT C3S 4 CSS C4S H3S1 H3S2 CONECT C4S 4 NS C3S C5S H4S CONECT C5S 4 C4S C6S H5S1 H5S2 CONECT C6S 3 C5S O3S O4S CONECT O3S 2 C6S H3S CONECT O4S 1 C6S CONECT HNS 1 NS CONECT H1S 1 C1S CONECT H2S 1 O2S CONECT HSS1 1 CSS CONECT HSS2 1 CSS CONECT H3S1 1 C3S CONECT H3S2 1 C3S CONECT H4S 1 C4S CONECT H5S1 1 C5S CONECT H5S2 1 C5S CONECT H3S 1 O3S END HET SSC 23 HETNAM SSC (2S,5S)-5-CARBOXYMETHYLPROLINE FORMUL SSC C7 H11 N1 O4 RESIDUE SSD 38 CONECT C1 4 C2 C5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 S4 H31 H32 CONECT C5 4 C1 S4 C6 H5 CONECT S4 3 C3 C5 C7 CONECT O2 2 C2 HO2 CONECT O1 2 C1 HO1 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 S4 C8 H71 H72 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT O8 2 C8 HO8 CONECT O9 2 C9 S9 CONECT S9 4 O9 O11 O12 O13 CONECT O11 1 S9 CONECT O12 1 S9 CONECT O13 1 S9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 CONECT HO8 1 O8 END HET SSD 38 HETSYN SSD DIASTEREOMER OF SALACINOL HETNAM SSD 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL HETNAM 2 SSD ]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT FORMUL SSD C9 H18 O9 S2 2- RESIDUE SSE 38 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 SE4 H31 H32 CONECT SE4 3 C3 C5 C7 CONECT C5 4 C1 SE4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 SE4 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT O9 2 C9 S9 CONECT S9 4 O9 O11 O12 O13 CONECT O11 1 S9 CONECT O12 1 S9 CONECT O13 1 S9 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 END HET SSE 38 HETSYN SSE SELENO-SALACINOL, BLINTOL HETNAM SSE 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL HETNAM 2 SSE ]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT FORMUL SSE C9 H18 O9 S1 Se1 2- RESIDUE SSF 40 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 N34 H2 CONECT C3 3 C4 C10 N34 CONECT C4 3 C3 C5 H4 CONECT C5 3 C1 C4 H5 CONECT C10 3 C3 C12 O35 CONECT C11 3 C12 C17 N34 CONECT C12 3 C10 C11 C13 CONECT C13 4 C12 H13 H13A H13B CONECT C17 3 C11 C18 O27 CONECT C18 3 C17 C19 C20 CONECT C19 3 C18 C21 H19 CONECT C20 3 C18 C23 H20 CONECT C21 3 C19 C25 H21 CONECT C23 3 C20 C25 C28 CONECT C25 3 C21 C23 N31 CONECT O27 1 C17 CONECT C28 3 C23 O29 O30 CONECT O29 2 C28 HO29 CONECT O30 1 C28 CONECT N31 3 C25 HN31 HN3A CONECT N34 3 C2 C3 C11 CONECT O35 2 C10 C36 CONECT C36 4 O35 H36 H36A H36B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO29 1 O29 CONECT HN31 1 N31 CONECT HN3A 1 N31 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET SSF 40 HETNAM SSF 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]b HETNAM 2 SSF enzoic acid FORMUL SSF C18 H16 N2 O4 RESIDUE SSG 24 CONECT C1 4 S1 C2 O5 H1 CONECT S1 2 C1 H1S CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H2O CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 H3O CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H62 H61 CONECT O6 2 C6 H6 CONECT S4 2 C4 H4S CONECT H1 1 C1 CONECT H1S 1 S1 CONECT H2 1 C2 CONECT H2O 1 O2 CONECT H3 1 C3 CONECT H3O 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H6 1 O6 CONECT H4S 1 S4 END HET SSG 24 HETNAM SSG 1,4-DEOXY-1,4-DITHIO-BETA-D-GLUCOPYRANOSE FORMUL SSG C6 H12 O4 S2 RESIDUE SSH 24 CONECT O2 2 C1 H2 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 OT H2C1 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HB CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT OT 2 C2 HT CONECT H2 1 O2 CONECT H2C1 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT HB 1 O5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT HT 1 OT END HET SSH 24 HETSYN SSH D-2-KETO-3-DEOXYGLUCONATE HETNAM SSH 3-DEOXY-D-ARABINO-HEXONIC ACID FORMUL SSH C6 H12 O6 RESIDUE SSI 38 CONECT P 4 O1P O2P O3P C6' CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 C9 H8 CONECT C9 3 C4 C8 C1' CONECT C1' 4 C9 N4' H1' H1'A CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT C3' 4 O3' C4' H3' H3'A CONECT O3' 2 C3' HO3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' N4' C5' H4' CONECT N4' 3 C1' C4' HN4' CONECT C5' 4 C4' C6' H5' H5'A CONECT C6' 4 P C5' H6' H6'A CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HO1P 1 O1P CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT HO3' 1 O3' CONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT HN4' 1 N4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HN7 1 N7 END HET SSI 38 HETSYN SSI S-SerMe-ImmH phosphonate HETNAM SSI [(3S)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d HETNAM 2 SSI ]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid FORMUL SSI C11 H17 N4 O5 P1 RESIDUE SSJ 68 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C30 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N1 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT O1G 2 PG HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2G 1 PG CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C30 2 C5 C31 CONECT C31 2 C30 C32 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 4 C33 N35 C37 C38 CONECT N35 3 C34 C36 O41 CONECT C36 4 C32 N35 C39 C40 CONECT C37 4 C34 H37 H37A H37B CONECT C38 4 C34 H38 H38A H38B CONECT C39 4 C36 H39 H39A H39B CONECT O3A 2 PA PB CONECT O3B 2 PB PG CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C40 4 C36 H40 H40A H40B CONECT O41 2 N35 HO41 CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H33 1 C33 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO41 1 O41 END HET SSJ 68 HETNAM SSJ 2'-deoxy-5-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro- HETNAM 2 SSJ 1H-pyrrol-3-yl)ethynyl]uridine 5'-(tetrahydrogen tripho HETNAM 3 SSJ sphate) FORMUL SSJ C19 H28 N3 O15 P3 RESIDUE SSL 69 CONECT OR 2 ND HOR CONECT ND 3 OR CE CC CONECT CE 4 ND CE1 CE2 CF CONECT CE1 4 CE H1CE H2CE H3CE CONECT CE2 4 CE H4CE H5CE H6CE CONECT CF 4 CE CB HACF HBCF CONECT CB 4 CF OR2 OR1 CR1 CONECT OR2 2 CB CG CONECT CG 4 OR2 C2 HACG HBCG CONECT C2 4 CG N1 CA C1 CONECT N1 3 C2 CB1 HN1 CONECT CB1 3 N1 CB6 CB2 CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB4 3 CB5 NA1 CB3 CONECT NA1 2 CB4 NA2 CONECT NA2 2 NA1 NA3 CONECT NA3 1 NA2 CONECT CB3 3 CB4 CB2 HB3 CONECT CB2 3 CB1 CB3 NN1 CONECT NN1 3 CB2 ON1 ON2 CONECT ON1 1 NN1 CONECT ON2 1 NN1 CONECT CA 4 C2 OR1 H1CA H2CA CONECT OR1 2 CB CA CONECT C1 4 C2 O2 H11 H12 CONECT O2 2 C1 PA CONECT PA 4 O2 O1A O2A O3A CONECT O1A 2 PA HO1 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO2 CONECT O2B 2 PB HO3 CONECT O3B 1 PB CONECT CR1 4 CB CC HACR HBCR CONECT CC 4 ND CR1 CC1 CC2 CONECT CC1 4 CC H1CC H2CC H3CC CONECT CC2 4 CC H4CC H5CC H6CC CONECT HOR 1 OR CONECT H1CE 1 CE1 CONECT H2CE 1 CE1 CONECT H3CE 1 CE1 CONECT H4CE 1 CE2 CONECT H5CE 1 CE2 CONECT H6CE 1 CE2 CONECT HACF 1 CF CONECT HBCF 1 CF CONECT HACG 1 CG CONECT HBCG 1 CG CONECT HN1 1 N1 CONECT HB6 1 CB6 CONECT HB5 1 CB5 CONECT HB3 1 CB3 CONECT H1CA 1 CA CONECT H2CA 1 CA CONECT H11 1 C1 CONECT H12 1 C1 CONECT HACR 1 CR1 CONECT HBCR 1 CR1 CONECT H1CC 1 CC1 CONECT H2CC 1 CC1 CONECT H3CC 1 CC1 CONECT H4CC 1 CC2 CONECT H5CC 1 CC2 CONECT H6CC 1 CC2 CONECT HO1 1 O1A CONECT HO2 1 O1B CONECT HO3 1 O2B END HET SSL 69 HETNAM SSL (3-{[2-(DIHYDROXYAMINO)-4-(2LAMBDA~5~-TRIAZA-1,2-DIENYL HETNAM 2 SSL )PHENYL]AMINO}-9-HYDROXY-8,8,10,10-TETRAMETHYL-1,5-DIOX HETNAM 3 SSL A-9-AZASPIRO[5.5]UNDEC-3-YL)METHYL TRIHYDROGEN DIPHOSPH HETNAM 4 SSL ATE FORMUL SSL C19 H30 N6 O12 P2 RESIDUE SSM 30 CONECT C2 4 C H2 H2A H2B CONECT C 3 C2 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB C3 HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB SD HG HGA CONECT SD 3 CG OD1 CE CONECT OD1 1 SD CONECT CE 4 SD HE HEA HEB CONECT C3 3 CA O3 N2 CONECT O3 1 C3 CONECT N2 3 C3 C1 HN2 CONECT C1 4 N2 H1 H1A H1B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HE 1 CE CONECT HEA 1 CE CONECT HEB 1 CE CONECT HN2 1 N2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET SSM 30 HETNAM SSM (2S)-2-(acetylamino)-N-methyl-4-[(S)-methylsulfinyl]but HETNAM 2 SSM anamide FORMUL SSM C8 H16 N2 O3 S1 RESIDUE SSN 13 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 O4 H4 CONECT O4 1 C4 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 END HET SSN 13 HETSYN SSN Succinic semialdehyde HETNAM SSN 4-oxobutanoic acid FORMUL SSN C4 H6 O3 RESIDUE SSO 38 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 S4 H31 H32 CONECT S4 3 C3 C5 C7 CONECT C5 4 C1 S4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 S4 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 O10 H101 H102 CONECT O10 2 C10 H10 CONECT O9 2 C9 S9 CONECT S9 4 O9 O11 O12 O13 CONECT O11 1 S9 CONECT O12 1 S9 CONECT O13 1 S9 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H10 1 O10 END HET SSO 38 HETSYN SSO SALACINOL HETNAM SSO 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL HETNAM 2 SSO ]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT FORMUL SSO C9 H18 O9 S2 2- RESIDUE SSP 22 CONECT S1 2 S2 CG1 CONECT S2 2 S1 CG2 CONECT CA1 4 CB1 HA11 HA12 HA13 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 S1 CB1 HG11 HG12 CONECT CA2 4 CB2 HA21 HA22 HA23 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 S2 CB2 HG21 HG22 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HA13 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA23 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 END HET SSP 22 HETNAM SSP DITHIOBIS-(PROPANE) FORMUL SSP C6 H14 S2 RESIDUE SSR 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N9 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 C12 CONECT C6 3 C1 C5 O16 CONECT N9 3 C3 C10 C35 CONECT C10 3 N9 C11 C46 CONECT C11 3 C4 C10 C17 CONECT C12 4 C5 H12 H12A H12B CONECT O16 2 C6 HO16 CONECT C17 3 C11 N18 O32 CONECT N18 3 C17 C19 C23 CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 C19 N21 H20 H20A CONECT N21 3 C20 C22 HN21 CONECT C22 4 N21 C23 H22 H22A CONECT C23 4 N18 C22 H23 H23A CONECT O32 1 C17 CONECT C35 3 N9 C36 C40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C35 C39 H40 CONECT C46 4 C10 C47 H46 H46A CONECT C47 3 C46 C50 C54 CONECT C50 3 C47 C51 C58 CONECT C51 3 C50 C52 F62 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C47 C53 H54 CONECT C58 4 C50 H58 H58A H58B CONECT F62 1 C51 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HO16 1 O16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN21 1 N21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 END HET SSR 62 HETSYN SSR [2-(3-Fluoro-2-methyl-benzyl)-5-hydroxy-4-methyl-1-phen HETSYN 2 SSR yl-1H-indol-3-yl]-piperazin-1-yl-methanone HETNAM SSR 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(pipera HETNAM 2 SSR zin-1-ylcarbonyl)-1H-indol-5-ol FORMUL SSR C28 H28 F1 N3 O2 RESIDUE SSS 49 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 2 PA HO2 CONECT O2A 2 PA HO1 CONECT O3A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT O6 1 C6 CONECT N3 3 C4 H3N1 H3N2 CONECT C6 3 O6 N6 C5 CONECT N6 3 C6 C61 H6 CONECT C61 4 N6 C62 C63 H61 CONECT C62 3 C61 O65 O66 CONECT C63 4 C61 C64 H631 H632 CONECT C64 3 C63 O67 O68 CONECT O65 1 C62 CONECT O66 2 C62 H66 CONECT O67 1 C64 CONECT O68 2 C64 H68 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HB CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3N1 1 N3 CONECT H3N2 1 N3 CONECT H6 1 N6 CONECT H61 1 C61 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H66 1 O66 CONECT H68 1 O68 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT HO1 1 O2A CONECT HO2 1 O1A END HET SSS 49 HETSYN SSS N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1 HETSYN 2 SSS H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID HETNAM SSS N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1 HETNAM 2 SSS H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID FORMUL SSS C13 H19 N4 O12 P1 RESIDUE SSU 34 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C1' C3' H2' CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' S1P OP2 OP3 CONECT S1P 1 P CONECT OP2 2 P H2P CONECT OP3 2 P H3P CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H2P 1 OP2 CONECT H3P 1 OP3 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 N3 END HET SSU 34 HETSYN SSU SP-SULFUR-SUBSTITUTED URIDINE HETNAM SSU URIDINE-5'-PHOSPHOROTHIOATE FORMUL SSU C9 H13 N2 O8 P1 S1 RESIDUE SSV 34 CONECT CAB 4 CAP HAB1 HAB2 HAB3 CONECT CAP 3 CAB OAC CAO CONECT OAC 1 CAP CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAI CAG HAH CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAA HAD CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET SSV 34 HETNAM SSV (3E,5E,7E,9E,11E,13E)-pentadeca-3,5,7,9,11,13-hexaen-2- HETNAM 2 SSV one FORMUL SSV C15 H18 O1 RESIDUE ST1 25 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4' CM4 CONECT O4' 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 ON1 ON2 CONECT ON1 1 N5 CONECT ON2 1 N5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HO3 1 O3 CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H6 1 C6 END HET ST1 25 HETNAM ST1 4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID FORMUL ST1 C9 H8 N2 O6 RESIDUE ST2 25 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 HN31 HN32 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4' CM4 CONECT O4' 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HO5 1 O5 CONECT H6 1 C6 END HET ST2 25 HETNAM ST2 4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID FORMUL ST2 C9 H10 N2 O4 RESIDUE ST3 24 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 HN31 HN32 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4' CM4 CONECT O4' 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H5 1 C5 CONECT H6 1 C6 END HET ST3 24 HETNAM ST3 4-(ACETYLAMINO)-3-AMINO BENZOIC ACID FORMUL ST3 C9 H10 N2 O3 RESIDUE ST4 31 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 C3' HN3 CONECT C3' 4 N3 N1 N2 H3' CONECT N1 3 C3' HN11 HN12 CONECT N2 3 C3' HN21 HN22 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4 CM4 CONECT O4 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H3' 1 C3' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H5 1 C5 CONECT H6 1 C6 END HET ST4 31 HETNAM ST4 4-(ACETYLAMINO)-3-GUANIDINOBENZOIC ACID FORMUL ST4 C10 H14 N4 O3 RESIDUE ST5 30 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 C3' HN3 CONECT C3' 3 N3 O3 CM3 CONECT O3 1 C3' CONECT CM3 4 C3' O3' HM31 HM32 CONECT O3' 2 CM3 HO3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4 CM4 CONECT O4 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HN3 1 N3 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HO3 1 O3' CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H5 1 C5 CONECT H6 1 C6 END HET ST5 30 HETNAM ST5 4-(ACETYLAMINO)-3-[(HYDROXYACETYL)AMINO]BENZOIC ACID FORMUL ST5 C11 H12 N2 O5 RESIDUE ST6 32 CONECT C' 3 O1' O2' C1 CONECT O1' 1 C' CONECT O2' 2 C' HO2' CONECT C1 3 C' C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 3 C3 C3' HN3 CONECT C3' 3 N3 O3 CM3 CONECT O3 1 C3' CONECT CM3 4 C3' N3' HM31 HM32 CONECT N3' 4 CM3 HN31 HN32 HN33 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 C4' HN4 CONECT C4' 3 N4 O4 CM4 CONECT O4 1 C4' CONECT CM4 4 C4' HM41 HM42 HM43 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO2' 1 O2' CONECT H2 1 C2 CONECT HN3 1 N3 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HN31 1 N3' CONECT HN32 1 N3' CONECT HN33 1 N3' CONECT HN4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H5 1 C5 CONECT H6 1 C6 END HET ST6 32 HETNAM ST6 4-(ACETYLAMINO)-3-[(AMINOACETYL)AMINO]BENZOIC ACID FORMUL ST6 C11 H14 N3 O4 1+ RESIDUE ST7 93 CONECT C9 4 N6 H1 H2 H3 CONECT N6 3 C9 C8 H4 CONECT C8 3 N6 O3 N4 CONECT O3 1 C8 CONECT N4 3 C8 C7 H5 CONECT C7 3 N4 N5 N3 CONECT N5 2 C7 H6 CONECT N3 3 C7 C6 H7 CONECT C6 4 N3 C5 H8 H9 CONECT C5 4 C6 C4 H10 H11 CONECT C4 4 C5 C2 H12 H13 CONECT C2 4 C4 C1 N2 H14 CONECT C1 3 C2 O2 N1 CONECT O2 1 C1 CONECT N1 3 C1 C12 C11 CONECT C12 4 N1 C13 H15 H16 CONECT C13 3 C12 C20 C24 CONECT C20 3 C13 C21 H17 CONECT C21 3 C20 C22 H18 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C24 H20 CONECT C24 3 C13 C23 H21 CONECT C11 4 N1 C14 H22 H23 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H24 CONECT C16 3 C15 C17 H25 CONECT C17 3 C16 C18 H26 CONECT C18 3 C17 C19 H27 CONECT C19 3 C14 C18 H28 CONECT N2 3 C2 C3 H29 CONECT C3 3 N2 O1 C10 CONECT O1 1 C3 CONECT C10 4 C3 N7 H30 H31 CONECT N7 3 C10 N8 C26 CONECT N8 2 N7 N9 CONECT N9 2 N8 C25 CONECT C25 3 N9 C26 H32 CONECT C26 3 N7 C25 C27 CONECT C27 4 C26 O4 H33 H34 CONECT O4 2 C27 N11 CONECT N11 2 O4 C28 CONECT C28 3 N11 C29 H35 CONECT C29 3 C28 C30 C33 CONECT C30 3 C29 C34 C31 CONECT C34 3 C30 C35 H36 CONECT C35 3 C34 C36 H37 CONECT C36 3 C35 C37 H38 CONECT C37 3 C36 C31 H39 CONECT C31 3 C30 C37 N10 CONECT N10 2 C31 C32 CONECT C32 3 N10 C33 H40 CONECT C33 3 C29 C32 H41 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 N6 CONECT H5 1 N4 CONECT H6 1 N5 CONECT H7 1 N3 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C2 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C15 CONECT H25 1 C16 CONECT H26 1 C17 CONECT H27 1 C18 CONECT H28 1 C19 CONECT H29 1 N2 CONECT H30 1 C10 CONECT H31 1 C10 CONECT H32 1 C25 CONECT H33 1 C27 CONECT H34 1 C27 CONECT H35 1 C28 CONECT H36 1 C34 CONECT H37 1 C35 CONECT H38 1 C36 CONECT H39 1 C37 CONECT H40 1 C32 CONECT H41 1 C33 END HET ST7 93 HETNAM ST7 N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~ HETNAM 2 ST7 2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methy HETNAM 3 ST7 l)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide FORMUL ST7 C37 H41 N11 O4 RESIDUE ST8 49 CONECT C2 3 N3 N1 N2 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N25 3 C23 H251 H252 CONECT N3 2 C2 C4 CONECT C4 3 N3 O6 C5 CONECT O6 2 C10 C4 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 O8 CONECT N9 3 C6 H9N1 H9N2 CONECT C6 3 C5 N9 N1 CONECT N1 2 C2 C6 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT C23 3 C20 N25 O24 CONECT O8 1 N7 CONECT O24 1 C23 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H9N1 1 N9 CONECT H9N2 1 N9 CONECT H2 1 N2 CONECT H18 1 C18 END HET ST8 49 HETNAM ST8 4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2- HETNAM 2 ST8 YL]AMINO}BENZAMIDE FORMUL ST8 C18 H22 N6 O3 RESIDUE ST9 137 CONECT C1 3 C2 O2 S1P CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5B CONECT C1B 4 C2B O4B N9A H1B CONECT S1P 2 C1 C2P CONECT C2A 3 N1A N3A H2AA CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A HO4A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 P1A C5B CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 2 P3B HO7A CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8AA CONECT O8A 2 P3B HO8A CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1B C4A C8A CONECT O9A 1 P3B CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1B 1 C1B CONECT H2AA 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT HO4A 1 O4A CONECT H4B 1 C4B CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT HO7A 1 O7A CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8AA 1 C8A CONECT HO8A 1 O8A CONECT HN8P 1 N8P CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET ST9 137 HETNAM ST9 STEAROYL-COENZYME A FORMUL ST9 C39 H70 N7 O17 P3 S1 RESIDUE STA 29 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CH 4 CA OH CM HC CONECT OH 2 CH HH CONECT CM 4 CH C HM1 HM2 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HC 1 CH CONECT HH 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HXT 1 OXT END HET STA 29 HETNAM STA STATINE FORMUL STA C8 H17 N1 O3 RESIDUE STB 39 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O7 N CONECT O7 1 C7 CONECT N 3 C7 C1' HN CONECT C1' 4 N C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' N5' H4'1 H4'2 CONECT N5' 3 C4' C6' HN5 CONECT C6' 4 N5' S7' H6'1 H6'2 CONECT S7' 2 C6' HS7 CONECT S 4 C4 O1S O2S N3S CONECT O1S 1 S CONECT O2S 1 S CONECT N3S 3 S HN31 HN32 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN 1 N CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT HN5 1 N5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HS7 1 S7' CONECT HN31 1 N3S CONECT HN32 1 N3S END HET STB 39 HETNAM STB 4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUTANE)]BENZAMIDE FORMUL STB C12 H19 N3 O3 S2 RESIDUE STC 27 CONECT N1 3 C2 S13 HN11 CONECT C2 3 N1 C3 C4 CONECT C3 3 C2 C5 H31 CONECT C4 3 C2 C6 H41 CONECT C5 3 C3 C7 H51 CONECT C6 3 C4 C7 H61 CONECT C7 3 C5 C6 CL8 CONECT CL8 1 C7 CONECT S13 4 N1 C15 O16 O17 CONECT C15 3 S13 C18 C19 CONECT O16 1 S13 CONECT O17 1 S13 CONECT C18 3 C15 S20 C21 CONECT C19 3 C15 C22 H191 CONECT S20 2 C18 C22 CONECT C21 3 C18 O23 O24 CONECT C22 3 C19 S20 H221 CONECT O23 2 C21 H231 CONECT O24 1 C21 CONECT HN11 1 N1 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H191 1 C19 CONECT H221 1 C22 CONECT H231 1 O23 END HET STC 27 HETNAM STC 3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACI HETNAM 2 STC D FORMUL STC C11 H8 Cl1 N1 O4 S2 RESIDUE STD 87 CONECT C1 3 C2 C3 C5 CONECT C2 3 C1 N1 O2 CONECT N1 3 C2 C4 C20 CONECT C3 3 C1 O1 C20 CONECT C4 4 N1 O4 C12 H4 CONECT O1 1 C3 CONECT O2 1 C2 CONECT C5 3 C1 C6 O3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C13 C14 H10 CONECT C11 4 C8 H111 H112 H113 CONECT O3 2 C5 HO3 CONECT O4 2 C4 C25 CONECT C12 4 C4 C15 H121 H122 CONECT C13 4 C10 C16 O5 H13 CONECT C14 4 C10 H141 H142 H143 CONECT C15 4 C12 C26 H151 H152 CONECT C16 4 C13 C17 C18 H16 CONECT O5 2 C13 C19 CONECT C17 4 C16 O8 C30 H17 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 O5 O8 C28 C29 CONECT C20 4 N1 C3 C21 H20 CONECT C21 4 C20 C22 C23 H21 CONECT C22 3 C21 N2 O6 CONECT C23 4 C21 H231 H232 H233 CONECT N2 3 C22 C24 HN2 CONECT O6 1 C22 CONECT C24 4 N2 H241 H242 H243 CONECT C25 4 O4 C26 C27 H25 CONECT C26 4 C15 C25 O7 H26 CONECT O7 2 C26 HO7 CONECT C27 4 C25 H271 H272 H273 CONECT O8 2 C17 C19 CONECT C28 4 C19 C31 C32 O9 CONECT C29 4 C19 H291 H292 H293 CONECT C30 3 C17 C32 H30 CONECT C31 4 C28 O9 H311 H312 CONECT C32 3 C28 C30 H32 CONECT O9 2 C28 C31 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO3 1 O3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN2 1 N2 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HO7 1 O7 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 END HET STD 87 HETSYN STD 2-PYRROLIDINEACETAMIDE, 4-[6-(1,4-DIMETHYLSPIRO[2,9-DIO HETSYN 2 STD XABICYCLO[3.3.1]NON-6-ENE-8,2'-OXIRAN-3-YL)-1-HYDROXY-4 HETSYN 3 STD -METHYL-2,4-HEPTADIENYLIDENE]-N,ALPHA-DIMETHYL-3,5-DIOX HETSYN 4 STD O-1-(TETRAHYDRO-5-HYDROXY-6-METHYL-2H-PYRAN-2-YL)-; POR HETSYN 5 STD TAMYCIN HETNAM STD STREPTOLYDIGIN FORMUL STD C32 H44 N2 O9 RESIDUE STE 56 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET STE 56 HETNAM STE STEARIC ACID FORMUL STE C18 H36 O2 RESIDUE STF 26 CONECT C8 4 S12 C9 C7 H7 CONECT S12 2 C8 C11 CONECT C11 3 S12 N10 S18 CONECT N10 2 C11 C9 CONECT C9 3 C8 N10 O17 CONECT O17 1 C9 CONECT S18 2 C11 H19 CONECT C7 4 C8 C1 H6 H5 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H4 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 C3 C13 CONECT C3 3 C4 C2 H2 CONECT C2 3 C1 C3 H1 CONECT C13 4 C4 F16 F15 F14 CONECT F16 1 C13 CONECT F15 1 C13 CONECT F14 1 C13 CONECT H7 1 C8 CONECT H19 1 S18 CONECT H6 1 C7 CONECT H5 1 C7 CONECT H4 1 C6 CONECT H3 1 C5 CONECT H2 1 C3 CONECT H1 1 C2 END HET STF 26 HETNAM STF (5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZ HETNAM 2 STF OL-4-ONE FORMUL STF C11 H8 F3 N1 O1 S2 RESIDUE STG 65 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 3 C1 C5 C9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O33 H16 CONECT C17 4 C13 C16 O19 H17 CONECT C18 4 C13 H181 H182 H183 CONECT O19 2 C17 HO1 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 O27 H21 CONECT C22 4 C21 C23 O28 H22 CONECT C23 4 C22 C24 O29 H23 CONECT C24 4 C23 C25 O30 H24 CONECT C25 4 C24 C26 O27 H25 CONECT C26 3 C25 O31 O32 CONECT O27 2 C21 C25 CONECT O28 2 C22 HO8 CONECT O29 2 C23 HO9 CONECT O30 2 C24 HO3 CONECT O31 1 C26 CONECT O32 2 C26 HO2 CONECT O33 2 C16 HO0 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO1 1 O19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO8 1 O28 CONECT HO9 1 O29 CONECT HO3 1 O30 CONECT HO2 1 O32 CONECT HO0 1 O33 END HET STG 65 HETNAM STG ESTRIOL 3-(B-D-GLUCURONIDE) FORMUL STG C24 H32 O9 RESIDUE STH 21 CONECT C8 4 O8 C1 S7 H8 CONECT O8 2 C8 HO8 CONECT C1 3 C8 C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 O2 N7 S7 H7 CONECT O2 2 C2 C7 CONECT N7 3 C7 HN71 HN72 CONECT S7 2 C8 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET STH 21 HETNAM STH 2-AMINO-4H-1,3-BENZOXATHIIN-4-OL FORMUL STH C8 H9 N1 O2 S1 RESIDUE STI 68 CONECT C1 3 C6 C2 H11 CONECT C6 3 C1 C5 H61 CONECT C5 3 C6 C4 C7 CONECT C4 3 C5 N3 H41 CONECT N3 2 C4 C2 CONECT C2 3 C1 N3 H21 CONECT C7 3 C5 C12 N8 CONECT C12 3 C7 C11 H121 CONECT C11 3 C12 N10 H111 CONECT N10 2 C11 C9 CONECT C9 3 N10 N8 N13 CONECT N8 2 C7 C9 CONECT N13 3 C9 C14 H131 CONECT C14 3 N13 C19 C15 CONECT C19 3 C14 C18 C20 CONECT C18 3 C19 C17 H181 CONECT C17 3 C18 C16 H171 CONECT C16 3 C17 C15 N21 CONECT C15 3 C14 C16 H151 CONECT N21 3 C16 C22 H211 CONECT C22 3 N21 C23 O29 CONECT C23 3 C22 C25 C29 CONECT C25 3 C23 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 C46 CONECT C28 3 C27 C29 H281 CONECT C29 3 C23 C28 H291 CONECT C46 4 C27 N48 H461 H462 CONECT N48 3 C46 C53 C49 CONECT C53 4 N48 C52 H531 H532 CONECT C52 4 C53 N51 H521 H522 CONECT N51 3 C52 C54 C50 CONECT C54 4 N51 H541 H542 H543 CONECT C50 4 N51 C49 H501 H502 CONECT C49 4 N48 C50 H491 H492 CONECT O29 1 C22 CONECT C20 4 C19 H201 H202 H203 CONECT H11 1 C1 CONECT H61 1 C6 CONECT H41 1 C4 CONECT H21 1 C2 CONECT H121 1 C12 CONECT H111 1 C11 CONECT H131 1 N13 CONECT H181 1 C18 CONECT H171 1 C17 CONECT H151 1 C15 CONECT H211 1 N21 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET STI 68 HETSYN STI STI-571;IMATINIB HETNAM STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRI HETNAM 2 STI DIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE FORMUL STI C29 H31 N7 O1 RESIDUE STJ 40 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 O5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT O5 2 C2 C6 CONECT C6 3 O5 C7 C14 CONECT C7 3 C6 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C9 C12 N16 CONECT C12 3 C11 C14 H12 CONECT C14 3 C6 C12 H14 CONECT N16 3 C11 C18 HN16 CONECT C18 3 N16 N19 C24 CONECT N19 2 C18 C20 CONECT C20 3 N19 N22 H20 CONECT N22 2 C20 C23 CONECT C23 3 N22 C24 C26 CONECT C24 3 C18 C23 H24 CONECT C26 3 C23 C27 C34 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C30 C36 CONECT C30 3 C29 C32 H30 CONECT C32 3 C30 C34 H32 CONECT C34 3 C26 C32 H34 CONECT C36 3 C29 O37 N38 CONECT O37 1 C36 CONECT N38 3 C36 HN38 HN3A CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT HN16 1 N16 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H34 1 C34 CONECT HN38 1 N38 CONECT HN3A 1 N38 END HET STJ 40 HETNAM STJ 3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl) HETNAM 2 STJ benzamide FORMUL STJ C18 H13 F3 N4 O2 RESIDUE STL 29 CONECT C1 3 C2 C6 O3 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O1 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O1 2 C12 HO1 CONECT O2 2 C3 HO2 CONECT O3 2 C1 HO3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET STL 29 HETNAM STL RESVERATROL FORMUL STL C14 H12 O3 RESIDUE STN 28 CONECT CD1 4 CG HD11 HD12 HD13 CONECT CG 4 CD1 CB CD2 HG CONECT CN 4 CA N HCN1 HCN2 CONECT CA 4 CN CB C HA CONECT CB 4 CG CA HCB1 HCB2 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O OXT CONECT CM 3 N OM HM CONECT ON 2 N HN CONECT N 3 CN CM ON CONECT OM 1 CM CONECT O 1 C CONECT OXT 2 C HXT CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HG 1 CG CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HM 1 CM CONECT HN 1 ON CONECT HXT 1 OXT END HET STN 28 HETNAM STN 2-{[FORMYL(HYDROXY)AMINO]METHYL}-4-METHYLPENTANOIC ACID FORMUL STN C8 H15 N1 O4 RESIDUE STO 61 CONECT C1 3 C2 C23 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C23 CONECT N6 3 C5 C7 C24 CONECT C7 3 N6 C8 C22 CONECT C8 3 C7 N9 C16 CONECT N9 3 C8 C10 C28 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 3 C8 C15 C17 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 O30 CONECT N19 3 C18 C20 HN9 CONECT C20 4 N19 C21 H201 H202 CONECT C21 3 C17 C20 C22 CONECT C22 3 C7 C21 C23 CONECT C23 3 C1 C5 C22 CONECT C24 4 N6 C25 O29 C35 CONECT C25 4 C24 C26 O33 H25 CONECT C26 4 C25 C27 N31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 N9 C27 O29 H28 CONECT O29 2 C24 C28 CONECT O30 1 C18 CONECT N31 3 C26 C32 HN3 CONECT C32 4 N31 H321 H322 H323 CONECT O33 2 C25 C34 CONECT C34 4 O33 H341 H342 H343 CONECT C35 4 C24 H351 H352 H353 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN9 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT HN3 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET STO 61 HETNAM STO STAUROSPORINE FORMUL STO C28 H26 N4 O3 RESIDUE STP 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 S1A O2A O3A O5' CONECT S1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET STP 46 HETNAM STP 2'-DEOXYADENOSINE 5'-O-(1-THIOTRIPHOSPHATE) FORMUL STP C10 H16 N5 O11 P3 S1 RESIDUE STR 53 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 O20 C21 CONECT O20 1 C20 CONECT C21 4 C20 H211 H212 H213 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET STR 53 HETNAM STR PROGESTERONE FORMUL STR C21 H30 O2 RESIDUE STS 35 CONECT S10 2 C2 H10 CONECT C2 4 S10 C1 H21 H22 CONECT C1 4 C2 C11 C3 H1 CONECT C11 3 C1 N13 N12 CONECT N13 2 C11 C15 CONECT C15 3 N13 C14 C17 CONECT C14 3 C15 N12 C16 CONECT N12 3 C11 C14 H12 CONECT C16 3 C14 C19 H16 CONECT C19 3 C16 N18 H19 CONECT N18 3 C19 C17 H18 CONECT C17 3 C15 N18 H17 CONECT C3 4 C1 C4 H31 H32 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT H10 1 S10 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT H12 1 N12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H18 1 N18 CONECT H17 1 C17 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET STS 35 HETNAM STS 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRI HETNAM 2 STS DIN-5-IUM FORMUL STS C15 H16 N3 S1 1+ RESIDUE STT 23 CONECT OAD 1 SBN CONECT SBN 4 OAD OAB OAC CAX CONECT OAB 2 SBN HOAB CONECT OAC 1 SBN CONECT CAX 4 SBN CAV HAX HAXA CONECT CAV 4 CAX NBM HAV HAVA CONECT NBM 3 CAV CBI CBJ CONECT CBI 3 NBM OAA CBK CONECT OAA 1 CBI CONECT CBJ 3 NBM SAE SBA CONECT SAE 1 CBJ CONECT SBA 3 CBJ CBK HSBA CONECT CBK 3 CBI SBA CAG CONECT CAG 4 CBK HAG HAGA HAGB CONECT HOAB 1 OAB CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HSBA 1 SBA END HET STT 23 HETNAM STT 2-(5-methyl-4-oxo-2-thioxo-2,4-dihydro-3H-1lambda~4~,3- HETNAM 2 STT thiazol-3-yl)ethanesulfonic acid FORMUL STT C6 H9 N1 O4 S3 RESIDUE STU 61 CONECT O4 2 C25 C21 CONECT C25 4 O4 C24 N3 H25 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 N4 H23 CONECT C22 4 C23 C21 O6 H22 CONECT C21 4 O4 C22 C26 N2 CONECT C26 4 C21 H261 H262 H263 CONECT N2 3 C21 C18 C17 CONECT C18 3 N2 C19 C11 CONECT C19 3 C18 C6 N3 CONECT C6 3 C19 C7 C5 CONECT C7 3 C6 C10 C8 CONECT C10 3 C7 C11 C9 CONECT C11 3 C18 C10 C12 CONECT C12 3 C11 C17 C13 CONECT C17 3 N2 C12 C16 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT C9 4 C10 N1 H91 H92 CONECT N1 3 C9 C8 HN1 CONECT C8 3 C7 N1 O5 CONECT O5 1 C8 CONECT C5 3 C6 C20 C4 CONECT C20 3 C5 C1 N3 CONECT C1 3 C20 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT N3 3 C25 C19 C20 CONECT O6 2 C22 C27 CONECT C27 4 O6 H271 H272 H273 CONECT N4 3 C23 C28 HN4 CONECT C28 4 N4 H281 H282 H283 CONECT H25 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HN4 1 N4 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET STU 61 HETNAM STU STAUROSPORINE FORMUL STU C28 H26 N4 O3 RESIDUE STX 29 CONECT N 3 CA CD HN CONECT CA 4 N C HA1 HA2 CONECT C 3 CA O C5 CONECT O 1 C CONECT CD 4 N HD1 HD2 HD3 CONECT C5 3 C N4 O1 CONECT N4 2 C5 N3 CONECT N3 2 N4 C2 CONECT C2 3 N3 O1 C6 CONECT O1 2 C5 C2 CONECT C6 4 C2 C7 C8 C9 CONECT C7 4 C6 H71 H72 H73 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET STX 29 HETSYN STX 2-SARCOSINYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE HETNAM STX 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ET HETNAM 2 STX HANONE FORMUL STX C9 H15 N3 O2 RESIDUE STY 28 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ S CONECT C 3 CA O OXT CONECT O 1 C CONECT S 4 OH O2 O3 O4 CONECT O2 1 S CONECT O3 1 S CONECT O4 2 S HO4 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HO4 1 O4 CONECT HXT 1 OXT END HET STY 28 HETNAM STY TYROSINE-O-SULPHONIC ACID FORMUL STY C9 H11 N1 O6 S1 RESIDUE STZ 33 CONECT O3 2 C3 H3 CONECT C3 4 O3 C4 C2 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HC CONECT C2 4 C3 C1 N2 H2 CONECT N2 3 C2 CAM HD CONECT CAM 3 N2 OAG NAN CONECT OAG 1 CAM CONECT NAN 3 CAM CAH NAO CONECT CAH 4 NAN HAH1 HAH2 HAH3 CONECT NAO 2 NAN OAP CONECT OAP 1 NAO CONECT H3 1 O3 CONECT HA 1 C3 CONECT H4 1 C4 CONECT H2 1 C2 CONECT HB 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT H1 1 C1 CONECT HC 1 O1 CONECT HD 1 N2 CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH END HET STZ 33 HETNAM STZ STREPTOZOTOCIN FORMUL STZ C8 H15 N3 O7 RESIDUE SU0 43 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT O3 1 C7 CONECT C4 3 C3 C5 N7 CONECT O4 1 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 O3 N7 C8 CONECT N7 3 C4 C7 HN7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 C11 H10 CONECT C11 3 O4 C10 O12 CONECT O12 2 C11 C13 CONECT C13 3 O12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C9 C13 C17 CONECT O19 2 C15 C20 CONECT C20 4 O19 H20 H20A H20B CONECT H10 1 C10 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H16 1 C16 CONECT HN7 1 N7 CONECT H17 1 C17 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN1A 1 N1 END HET SU0 43 HETNAM SU0 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylpheny HETNAM 2 SU0 l)acetamide FORMUL SU0 C18 H16 N2 O6 S1 RESIDUE SU1 38 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C9 C10 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 3 C3 C2' H101 CONECT N1' 3 C2' C5' HN1' CONECT C2' 3 C10 N1' C3' CONECT C3' 3 C2' C4' C12 CONECT C4' 3 C3' C5' C11 CONECT C5' 3 N1' C4' H5'1 CONECT C11 4 C4' H111 H112 H113 CONECT C12 4 C3' C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 O3 O4 CONECT O3 1 C14 CONECT O4 2 C14 HO4 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT HN1' 1 N1' CONECT H5'1 1 C5' CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO4 1 O4 END HET SU1 38 HETSYN SU1 SU5402 HETNAM SU1 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2 HETNAM 2 SU1 -INDOLINONE FORMUL SU1 C17 H16 N2 O3 RESIDUE SU2 46 CONECT N1 3 C2 C8 HN1 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C9 C10 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT C10 4 C3 C1' H101 H102 CONECT C1' 3 C10 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N1' 3 C11 C2B C6B CONECT C11 3 N1' O3 H11 CONECT O3 1 C11 CONECT C2B 4 N1' C3B H2'1 H2'2 CONECT C3B 4 C2B N4' H3'1 H3'2 CONECT N4' 3 C4' C3B C5B CONECT C5B 4 N4' C6B H5'1 H5'2 CONECT C6B 4 N1' C5B H6'1 H6'2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H11 1 C11 CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H3'1 1 C3B CONECT H3'2 1 C3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H6'1 1 C6B CONECT H6'2 1 C6B END HET SU2 46 HETSYN SU2 SU4984 HETNAM SU2 3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYLIDENYL]-2-INDOLINON HETNAM 2 SU2 E FORMUL SU2 C20 H21 N3 O2 RESIDUE SU3 108 CONECT C 3 O CA NAV CONECT N 3 CA CAF CD1 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 OD2 HG CONECT CAF 3 N OAG CAH CONECT OAG 1 CAF CONECT CAH 4 CAF NAI CAL HAH CONECT NAI 3 CAH CAJ HNAI CONECT CAJ 3 NAI OAK OAM CONECT OAK 2 CAJ CBW CONECT CAL 4 CAH CAT CBZ CCA CONECT OAM 1 CAJ CONECT CAO 3 OAP NAQ OD2 CONECT OAP 1 CAO CONECT NAQ 3 CAO CBB CBE CONECT CAR 4 CAS CAZ HAR HARA CONECT CAS 4 CAR HAS HASA HASB CONECT CAT 4 CAL HAT HATA HATB CONECT NAV 3 C CAX HNAV CONECT CAX 4 NAV CAY CAZ CBA CONECT CAY 3 CAX NBK OBL CONECT CAZ 4 CAR CAX CBA HAZ CONECT CBA 4 CAX CAZ HBAA HBAB CONECT CBB 4 NAQ CBC HBB H20 CONECT CBC 3 CBB CBD CBF CONECT CBD 3 CBC CBE CBI CONECT CBE 4 NAQ CBD HBE H22 CONECT CBF 3 CBC CBG HBF CONECT CBG 3 CBF CBH HBG CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBD CBH CBJ CONECT CBJ 4 CBI CBS HBJ HBJA CONECT NBK 3 CAY SBM HNBK CONECT OBL 1 CAY CONECT SBM 4 NBK CBN OBO OBP CONECT CBN 4 SBM CBQ CBR HBN CONECT OBO 1 SBM CONECT OBP 1 SBM CONECT CBQ 4 CBN CBR HBQ HBQA CONECT CBR 4 CBN CBQ HBR HBRA CONECT CBS 4 CBJ CBT HBS HBSA CONECT CBT 4 CBS CBU HBT HBTA CONECT CBU 4 CBT CBV HBU HBUA CONECT CBV 4 CBU CBW CBX CBY CONECT CBW 4 OAK CBV HBW HBWA CONECT CBX 4 CBV HBX HBXA HBXB CONECT CBY 4 CBV HBY HBYA HBYB CONECT CBZ 4 CAL HBZ HBZA HBZB CONECT CCA 4 CAL HCA HCAA HCAB CONECT CD1 4 N CG HD1 HD1A CONECT OD2 2 CG CAO CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HAH 1 CAH CONECT HNAI 1 NAI CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT CONECT HNAV 1 NAV CONECT HAZ 1 CAZ CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBB 1 CBB CONECT H20 1 CBB CONECT HBE 1 CBE CONECT H22 1 CBE CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HNBK 1 NBK CONECT HBN 1 CBN CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBXB 1 CBX CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HBYB 1 CBY CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HBZB 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCAB 1 CCA CONECT HD1 1 CD1 CONECT HD1A 1 CD1 END HET SU3 108 HETSYN SU3 vaniprevir, MK-7009 HETNAM SU3 (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsul HETNAM 2 SU3 fonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9 HETNAM 3 SU3 ,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro HETNAM 4 SU3 -1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazac HETNAM 5 SU3 yclohenicosine-7(3H)-carboxamide FORMUL SU3 C38 H55 N5 O9 S1 RESIDUE SU4 45 CONECT O3 1 S CONECT S 4 O3 O2 C7 N CONECT O2 1 S CONECT C7 3 S C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 O4 C9 CONECT O4 2 C10 H4 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT N 3 S C4 C3 CONECT C4 4 N C6 C5 HA CONECT C6 4 C4 C5 H61C H62C CONECT C5 4 C4 C6 H51C H52C CONECT C3 4 N C2 H31C H32C CONECT C2 4 C3 C1 O1 C13 CONECT C1 4 C2 H11C H12C H13C CONECT O1 2 C2 H1 CONECT C13 3 C2 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H4 1 O4 CONECT H9 1 C9 CONECT HA 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H1 1 O1 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 END HET SU4 45 HETSYN SU4 HYDROXYBENZENESULFONAMIDE HETNAM SU4 N-cyclopropyl-4-oxidanyl-N-[(2R)-2-oxidanyl-2-phenyl-pr HETNAM 2 SU4 opyl]benzenesulfonamide FORMUL SU4 C18 H21 N1 O4 S1 RESIDUE SU6 41 CONECT C1 3 O1 C2 O2 CONECT N1 3 C5 C9 H1 CONECT O1 2 C1 H2 CONECT C2 4 C1 C3 H3 H19 CONECT N2 3 C12 C14 H4 CONECT O2 1 C1 CONECT C3 4 C2 C4 H5 H20 CONECT O3 1 C12 CONECT C4 3 C3 C5 C7 CONECT C5 3 N1 C4 C6 CONECT C6 4 C5 H6 H7 H8 CONECT C7 3 C4 C8 C9 CONECT C8 4 C7 H9 H10 H11 CONECT C9 3 N1 C7 C10 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 C12 C13 CONECT C12 3 N2 O3 C11 CONECT C13 3 C11 C14 C18 CONECT C14 3 N2 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT H1 1 N1 CONECT H2 1 O1 CONECT H3 1 C2 CONECT H4 1 N2 CONECT H5 1 C3 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C2 CONECT H20 1 C3 END HET SU6 41 HETSYN SU6 SU6668 HETNAM SU6 3-{2,4-dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-yl HETNAM 2 SU6 idene)methyl]-1H-pyrrol-3-yl}propanoic acid FORMUL SU6 C18 H18 N2 O3 RESIDUE SU8 26 CONECT CAJ 3 CAK OAM OXT CONECT CAK 4 CAJ CAL CAQ HAK CONECT CAL 4 CAK CAN HAL HALA CONECT OAM 1 CAJ CONECT CAN 3 CAL OAO OAP CONECT OAO 2 CAN HOAO CONECT OAP 1 CAN CONECT CAQ 4 CAK CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS HAT HATA HATB CONECT OXT 2 CAJ HOXT CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HOAO 1 OAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT CONECT HOXT 1 OXT END HET SU8 26 HETSYN SU8 (2R)-2-butylsuccinic acid HETNAM SU8 (2R)-2-butylbutanedioic acid FORMUL SU8 C8 H14 O4 RESIDUE SU9 29 CONECT N5' 3 C4' C1' H5' CONECT C4' 3 N5' N3' H4' CONECT N3' 2 C4' C2' CONECT C2' 3 N3' C1' H2' CONECT C1' 3 N5' C2' C6' CONECT C6' 3 C1' C9 H6' CONECT C9 3 C6' C8 C4 CONECT C8 3 C9 O10 N7 CONECT O10 1 C8 CONECT N7 3 C8 C5 HN7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 O11 C3 CONECT O11 2 C2 C12 CONECT C12 4 O11 H121 H122 H123 CONECT C3 3 C2 C4 H3 CONECT C4 3 C9 C5 C3 CONECT H5' 1 N5' CONECT H4' 1 C4' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT HN7 1 N7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H3 1 C3 END HET SU9 29 HETSYN SU9 SU9516 HETNAM SU9 (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2 HETNAM 2 SU9 (3H)-ONE FORMUL SU9 C13 H11 N3 O2 RESIDUE SUA 35 CONECT S1 4 O1 O2 N1 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 N2 CONECT N2 3 C6 C7 HN21 CONECT C7 3 N2 S2 O3 CONECT S2 1 C7 CONECT O3 2 C7 C8 CONECT C8 4 O3 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 S3 H121 CONECT S3 2 C12 C13 CONECT C13 3 C10 S3 H131 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT HN21 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 END HET SUA 35 HETSYN SUA Carbonic Anhydrase II inhibitor 16923 HETNAM SUA (4-SULFAMOYL-PHENYL)-THIOCARBAMIC ACID O-(2-THIOPHEN-3- HETNAM 2 SUA YL-ETHYL) ESTER FORMUL SUA C13 H14 N2 O3 S3 RESIDUE SUB 60 CONECT C1 3 N1 O3 C16 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C4 C11 H2 CONECT C3 4 O1 C12 H31 H32 CONECT C4 4 C2 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT O1 2 C3 C11 CONECT O2 1 C11 CONECT C11 3 C2 O1 O2 CONECT C12 4 C3 H121 H122 H123 CONECT C13 4 C14 N2 H131 H132 CONECT O3 1 C1 CONECT C14 4 C13 S1 H141 H142 CONECT S1 2 C14 C15 CONECT C15 4 S1 C16 H151 H152 CONECT C16 4 C1 C15 N2 H16 CONECT N2 3 C13 C16 S2 CONECT S2 4 N2 C17 O4 O5 CONECT C17 3 S2 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT O4 1 S2 CONECT O5 1 S2 CONECT C23 4 C20 H231 H232 H233 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET SUB 60 HETSYN SUB (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC AC HETSYN 2 SUB ID-L-PHENYLALANINE ETHYL ESTER HETNAM SUB 3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CA HETNAM 2 SUB RBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER FORMUL SUB C23 H28 N2 O5 S2 RESIDUE SUC 45 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C2' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT C2' 4 O1 C1' C3' O2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O2' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' C5' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET SUC 45 HETNAM SUC SUCROSE FORMUL SUC C12 H22 O11 RESIDUE SUD 63 CONECT C1 4 O2B C27 H11 H12 CONECT N1 3 C3 C6 C1' CONECT C3 3 N1 N3 O8 CONECT N3 2 C3 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O8 1 C3 CONECT N4 3 C4 HN41 HN42 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' H2 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 C1 PB CONECT O3B 2 PB H3B CONECT C27 4 C1 C28 O33 H27 CONECT C28 4 C27 C29 O31 C32 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 H30 CONECT O31 2 C28 P34 CONECT C32 4 C28 H321 H322 H323 CONECT O33 2 C27 H33 CONECT P34 4 O31 O35 O36 O37 CONECT O35 1 P34 CONECT O36 2 P34 H36 CONECT O37 2 P34 H37 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H2 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2A 1 O2A CONECT H3B 1 O3B CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 O30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H33 1 O33 CONECT H36 1 O36 CONECT H37 1 O37 END HET SUD 63 HETNAM SUD 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL 2-PHOSPHATE FORMUL SUD C14 H26 N3 O17 P3 RESIDUE SUE 104 CONECT C 3 O CA NBZ CONECT N 3 CA CAB HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAR CG1 CG2 CONECT CAB 3 N OBR OBT CONECT NAC 2 CBE CBG CONECT CAD 3 CAT CAY HAD CONECT CAE 3 CBG CBJ HAE CONECT CAF 4 CAG CAH HAF HAFA CONECT CAG 4 CAF CAH CAU HAG CONECT CAH 4 CAF CAG OBT HAH CONECT CAK 4 CAL CBL HAK HAKA CONECT CAL 4 CAK CBL HAL HALA CONECT OAM 1 SAN CONECT SAN 4 OAM NAV OBK CBL CONECT CAO 4 CAW CBN CBO NBP CONECT OAP 1 CAQ CONECT CAQ 3 OAP NBP CBY CONECT CAR 4 CB HAR HARA HARB CONECT CAS 3 CAW CBQ HAS CONECT CAT 3 CAD CBG NBH CONECT CAU 4 CAG CBC HAU HAUA CONECT NAV 3 SAN CBO HNAV CONECT CAW 4 CAO CAS CBN HAW CONECT CAX 4 CBC CBD HAX HAXA CONECT CAY 3 CAD CBJ HAY CONECT OAZ 2 CBE CCB CONECT CBA 4 OBB HBA HBAA HBAB CONECT OBB 2 CBA CBJ CONECT CBC 4 CAU CAX HBC HBCA CONECT CBD 4 CAX CBI HBD HBDA CONECT CBE 3 NAC OAZ CBF CONECT CBF 3 CBE NBH CBI CONECT CBG 3 NAC CAE CAT CONECT NBH 2 CAT CBF CONECT CBI 4 CBD CBF HBI HBIA CONECT CBJ 3 CAE CAY OBB CONECT OBK 1 SAN CONECT CBL 4 CAK CAL SAN HBL CONECT OBM 1 CBO CONECT CBN 4 CAO CAW HBN HBNA CONECT CBO 3 CAO NAV OBM CONECT NBP 3 CAO CAQ HNBP CONECT CBQ 3 CAS HBQ HBQA CONECT OBR 1 CAB CONECT OBT 2 CAB CAH CONECT CBX 4 CBY CCB HBX HBXA CONECT CBY 4 CAQ CBX NBZ HBY CONECT NBZ 3 C CBY CCA CONECT CCA 4 NBZ CCB HCA HCAA CONECT CCB 4 OAZ CBX CCA HCB CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT HN 1 N CONECT HA 1 CA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HNAV 1 NAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBL 1 CBL CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HNBP 1 NBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBY 1 CBY CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCB 1 CCB CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET SUE 104 HETSYN SUE MK-5172 HETNAM SUE (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclop HETNAM 2 SUE ropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-metho HETNAM 3 SUE xy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetra HETNAM 4 SUE decahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dio HETNAM 5 SUE xadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamid HETNAM 6 SUE e FORMUL SUE C38 H50 N6 O9 S1 RESIDUE SUF 28 CONECT P1 4 O4 O5 C1 O6 CONECT P2 4 O1 O3 C1 O7 CONECT S 4 C2 C3 C4 HS CONECT O1 2 P2 HO1 CONECT O2 2 C1 HO2 CONECT O3 2 P2 HO3 CONECT O4 2 P1 HO4 CONECT O5 2 P1 HO5 CONECT C1 4 P1 P2 O2 C2 CONECT O6 1 P1 CONECT C2 4 S C1 H21 H22 CONECT O7 1 P2 CONECT C3 4 S H31 H32 H33 CONECT C4 4 S H41 H42 H43 CONECT HS 1 S CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET SUF 28 HETNAM SUF [2-(DIMETHYL-LAMBDA~4~-SULFANYL)-1-HYDROXYETHANE-1,1-DI HETNAM 2 SUF YL]BIS(PHOSPHONIC ACID) FORMUL SUF C4 H14 O7 P2 S1 RESIDUE SUG 37 CONECT O2 2 C HO2 CONECT N 3 CA CV HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2A CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 O2 CA O CONECT O 1 C CONECT CW 4 CX CV HW1 HW2 CONECT CX 4 CW CY HX1 HX2 CONECT CY 3 CX OD1 OD2 CONECT OD1 1 CY CONECT OD2 2 CY HD2 CONECT CV 3 N CW OXT CONECT OXT 1 CV CONECT HO2 1 O2 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2A 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HW1 1 CW CONECT HW2 1 CW CONECT HX1 1 CX CONECT HX2 1 CX CONECT HD2 1 OD2 END HET SUG 37 HETSYN SUG N~2~-SUCCINYLARGININE HETNAM SUG N~2~-(3-CARBOXYPROPANOYL)-L-ARGININE FORMUL SUG C10 H18 N4 O5 RESIDUE SUH 17 CONECT OAG 2 CAJ HOAG CONECT CAJ 3 OAG CAK OAP CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM CAQ HAL CONECT CAM 3 CAL OAN OAO CONECT OAN 1 CAM CONECT OAO 2 CAM HOAO CONECT OAP 1 CAJ CONECT CAQ 4 CAL HAQ HAQA HAQB CONECT HOAG 1 OAG CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HOAO 1 OAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ END HET SUH 17 HETNAM SUH (2S)-2-methylbutanedioic acid FORMUL SUH C5 H8 O4 RESIDUE SUI 20 CONECT N 3 C1A HN H CONECT C1A 4 N CB C1 H1A CONECT CB 4 C1A CG HB1 HB2 CONECT CG 3 CB OD N2 CONECT OD 1 CG CONECT C1 3 C1A O1 N2 CONECT O1 1 C1 CONECT N2 3 CG C1 C2A CONECT C2A 4 N2 C H2A H2B CONECT C 3 C2A O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT H 1 N CONECT H1A 1 C1A CONECT HB1 1 CB CONECT HB2 1 CB CONECT H2A 1 C2A CONECT H2B 1 C2A CONECT HXT 1 OXT END HET SUI 20 HETNAM SUI (3-AMINO-2,5-DIOXO-1-PYRROLIDINYL)ACETIC ACID FORMUL SUI C6 H8 N2 O4 RESIDUE SUJ 32 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG OD N2 H0 CONECT OD 2 CD HD CONECT N2 3 C1 CD C2 CONECT C2 4 N2 C3 C H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT O3 2 C3 HB CONECT C 3 C2 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT H0 1 CD CONECT HD 1 OD CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT HB 1 O3 CONECT HXT 1 OXT END HET SUJ 32 HETNAM SUJ (2R,3R)-2-[(3S,6R)-3-AMINO-6-HYDROXY-2-OXOPIPERIDINYL]- HETNAM 2 SUJ 3-HYDROXYBUTANOIC ACID FORMUL SUJ C9 H16 N2 O5 RESIDUE SUL 5 CONECT S 4 O1 O2 O3 O4 CONECT O1 1 S CONECT O2 1 S CONECT O3 1 S CONECT O4 1 S END HET SUL 5 HETNAM SUL SULFATE ANION FORMUL SUL O4 S1 2- RESIDUE SUM 69 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C12 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C11 4 C12 O11 H111 H112 CONECT C12 4 O1 C11 C13 O15 CONECT C13 4 C12 C14 O13 H13 CONECT C14 4 C13 C15 O14 H14 CONECT C15 4 C14 O15 CM H15 CONECT O11 2 C11 HO11 CONECT O13 2 C13 HO13 CONECT O14 2 C14 HO14 CONECT O15 2 C12 C15 CONECT C21 4 C22 O21 CM H21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT O21 2 C21 HO21 CONECT CM 4 C15 C21 HCM1 HCM2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO11 1 O11 CONECT HO13 1 O13 CONECT HO14 1 O14 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HO21 1 O21 CONECT HCM1 1 CM CONECT HCM2 1 CM END HET SUM 69 HETNAM SUM 2-[3,4-DIHYDROXY-2-HYDROXYMETHYL-5-(2-HYDROXY-NONYL)-TE HETNAM 2 SUM TRAHYDRO-FURAN-2-YLOXY]-6-HYDROXYMETHYL-TETRA HYDRO-PYR HETNAM 3 SUM AN-3,4,5-TRIOL FORMUL SUM C20 H38 O11 RESIDUE SUN 32 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT C 3 CA O OXT CONECT O 1 C CONECT O1 1 P1 CONECT P1 4 OG O1 N1 O2 CONECT N1 3 P1 C2 C1 CONECT C2 4 N1 H2C1 H2C2 H2C3 CONECT C1 4 N1 H1C1 H1C2 H1C3 CONECT O2 2 P1 C3 CONECT C3 4 O2 C4 H3C1 H3C2 CONECT C4 4 C3 H4C1 H4C2 H4C3 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 END HET SUN 32 HETSYN SUN TABUN CONJUGATED SERINE HETNAM SUN O-[(R)-(DIMETHYLAMINO)(ETHOXY)PHOSPHORYL]-L-SERINE FORMUL SUN C7 H17 N2 O5 P1 RESIDUE SUO 32 CONECT N 3 CA CV HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1A HD2 CONECT NE 3 CD HNE1 HNE2 CONECT C 3 CA O O2 CONECT O 2 C HO CONECT OXT 1 CV CONECT O2 1 C CONECT CW 4 CX CV HW1 HW2 CONECT CX 4 CW CY HX1 HX2 CONECT CY 3 CX OD1 OD2 CONECT OD1 2 CY HD1 CONECT OD2 1 CY CONECT CV 3 N OXT CW CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1A 1 CD CONECT HD2 1 CD CONECT HNE1 1 NE CONECT HNE2 1 NE CONECT HO 1 O CONECT HW1 1 CW CONECT HW2 1 CW CONECT HX1 1 CX CONECT HX2 1 CX CONECT HD1 1 OD1 END HET SUO 32 HETSYN SUO N~2~-SUCCINYLORNITHINE HETNAM SUO N~2~-(3-CARBOXYPROPANOYL)-L-ORNITHINE FORMUL SUO C9 H16 N2 O5 RESIDUE SUP 50 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H4 CONECT C3 4 C2 C4 O3 H6 CONECT C4 4 C3 C5 O4 H7 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 C2' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' H1'1 H1'2 CONECT C2' 4 O1 C1' C3' O2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O2' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' H1' CONECT O2' 2 C2' C5' CONECT O3' 2 C3' H3 CONECT O4' 2 C4' H2 CONECT O6' 2 C6' P CONECT P 4 O6' O10 O11 O12 CONECT O10 1 P CONECT O11 2 P H11 CONECT O12 2 P H12 CONECT H1 1 C1 CONECT H4 1 C2 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H1' 1 O1' CONECT H3 1 O3' CONECT H2 1 O4' CONECT H11 1 O11 CONECT H12 1 O12 END HET SUP 50 HETNAM SUP SUCROSE-6-PHOSHPATE FORMUL SUP C12 H23 O14 P1 RESIDUE SUR 34 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C2' 4 C3' C1' O2' H2' CONECT C6 3 N1 C5 HC6 CONECT C2 3 N1 S2 N3 CONECT C5 3 C6 C4 HC5 CONECT S2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT O2' 2 C2' HO2 CONECT O3' 2 C3' HO3 CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HN3 1 N3 CONECT HO2 1 O2' CONECT HO3 1 O3' END HET SUR 34 HETNAM SUR 1-(BETA-D-RIBOFURANOSYL)-2-THIO-URACIL-5'-PHOSPHATE FORMUL SUR C9 H13 N2 O8 P1 S1 RESIDUE SUS 37 CONECT N 3 S1 C2 HN CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT S1 4 N O1S O2S O3S CONECT C2 4 N C1 C3 H2 CONECT S2 4 O6 O4S O5S O6S CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 S3 CONECT S3 4 O3 O7S O8S O9S CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 S2 C6 CONECT O1S 1 S1 CONECT O2S 2 S1 HO2S CONECT O3S 1 S1 CONECT O4S 1 S2 CONECT O5S 1 S2 CONECT O6S 2 S2 HO6S CONECT O7S 1 S3 CONECT O8S 1 S3 CONECT O9S 2 S3 HO9S CONECT HN 1 N CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2S 1 O2S CONECT HO6S 1 O6S CONECT HO9S 1 O9S END HET SUS 37 HETNAM SUS 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyra HETNAM 2 SUS nose FORMUL SUS C6 H13 N1 O14 S3 RESIDUE SUV 55 CONECT C1 3 N1 O1 N2 CONECT N1 3 C1 C11 C16 CONECT O1 2 C1 C8 CONECT CL1 1 C5 CONECT N2 2 C1 C3 CONECT O2 1 C17 CONECT C3 3 N2 C4 C8 CONECT N3 3 C12 C14 C17 CONECT C4 3 C3 C5 H1 CONECT N4 3 N5 N6 C20 CONECT C5 3 CL1 C4 C6 CONECT N5 2 N4 C27 CONECT C6 3 C5 C7 H2 CONECT N6 2 N4 C28 CONECT C7 3 C6 C8 H3 CONECT C8 3 O1 C3 C7 CONECT C11 4 N1 C12 H4 H5 CONECT C12 4 N3 C11 H6 H7 CONECT C14 4 N3 C15 C30 H8 CONECT C15 4 C14 C16 H9 H10 CONECT C16 4 N1 C15 H11 H12 CONECT C17 3 O2 N3 C19 CONECT C19 3 C17 C20 C24 CONECT C20 3 N4 C19 C21 CONECT C21 3 C20 C22 H13 CONECT C22 3 C21 C23 H14 CONECT C23 3 C22 C24 C29 CONECT C24 3 C19 C23 H15 CONECT C27 3 N5 C28 H16 CONECT C28 3 N6 C27 H17 CONECT C29 4 C23 H18 H19 H20 CONECT C30 4 C14 H21 H22 H23 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C24 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H23 1 C30 END HET SUV 55 HETSYN SUV suvorexant HETNAM SUV [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-dia HETNAM 2 SUV zepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]me HETNAM 3 SUV thanone FORMUL SUV C23 H23 Cl1 N6 O2 RESIDUE SUW 62 CONECT CX1 3 O1A O1B CX2 CONECT O1A 1 CX1 CONECT O1B 2 CX1 H1B CONECT CX2 4 CX1 OX2 CX3 OX6 CONECT OX2 2 CX2 CO2 CONECT CO2 4 OX2 HO21 HO22 HO23 CONECT CX3 4 CX2 CX4 HX31 HX32 CONECT CX4 4 CX3 OX4 CX5 HX4 CONECT OX4 2 CX4 HA CONECT CX5 4 CX4 NX5 CX6 HX5 CONECT NX5 3 CX5 C10 HB CONECT C10 3 NX5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT CX6 4 CX5 OX6 CX7 HX6 CONECT OX6 2 CX2 CX6 CONECT CX7 4 CX6 OX7 CX8 HX7 CONECT OX7 2 CX7 HC CONECT CX8 4 CX7 OX8 CX9 HX8 CONECT OX8 2 CX8 HD CONECT CX9 4 CX8 NX6 HX91 HX92 CONECT NX6 3 CX9 C12 HE CONECT C12 3 NX6 O12 C26 CONECT O12 1 C12 CONECT C25 3 C26 C2A H25 CONECT C26 3 C12 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C2B H28 CONECT C2B 3 C28 C21 C2A CONECT C21 3 C2B C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C2A H24 CONECT C2A 3 C25 C2B C24 CONECT H1B 1 O1B CONECT HO21 1 CO2 CONECT HO22 1 CO2 CONECT HO23 1 CO2 CONECT HX31 1 CX3 CONECT HX32 1 CX3 CONECT HX4 1 CX4 CONECT HA 1 OX4 CONECT HX5 1 CX5 CONECT HB 1 NX5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HX6 1 CX6 CONECT HX7 1 CX7 CONECT HC 1 OX7 CONECT HX8 1 CX8 CONECT HD 1 OX8 CONECT HX91 1 CX9 CONECT HX92 1 CX9 CONECT HE 1 NX6 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET SUW 62 HETNAM SUW ME-A-9-N-(NAPHTHYL-2-CARBONYL)-AMINO-9-DEOXY-NEU5AC FORMUL SUW C23 H28 N2 O9 RESIDUE SUY 44 CONECT CL1 1 C9 CONECT C9 3 CL1 C8 C5 CONECT C8 3 C9 C10 N7 CONECT C10 4 C8 C11 H1 H2 CONECT C11 4 C10 H3 H4 H5 CONECT N7 3 C8 C6 H6 CONECT C6 3 N7 N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C9 C6 C4 CONECT C4 3 C5 N13 N3 CONECT N13 3 C4 C17 C14 CONECT C17 4 N13 C16 H7 H8 CONECT C16 4 C17 C18 C15 H9 CONECT C18 4 C16 N19 C15 H10 CONECT N19 3 C18 H11 H12 CONECT C15 4 C16 C18 C14 H14 CONECT C14 4 N13 C15 H15 H16 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 S20 CONECT S20 2 C2 C21 CONECT C21 3 S20 C26 C22 CONECT C26 3 C21 N25 H17 CONECT N25 2 C26 C24 CONECT C24 3 N25 N23 H18 CONECT N23 2 C24 C22 CONECT C22 3 C21 N23 H19 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 N7 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C16 CONECT H10 1 C18 CONECT H11 1 N19 CONECT H12 1 N19 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C26 CONECT H18 1 C24 CONECT H19 1 C22 END HET SUY 44 HETNAM SUY (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-ylsulfany HETNAM 2 SUY l)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0] HETNAM 3 SUY hexan-6-amine FORMUL SUY C17 H18 Cl1 N7 S1 RESIDUE SUZ 42 CONECT C20 3 C19 C2 H20 CONECT C19 3 C20 C5 H19 CONECT C5 3 C19 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C18 C8 CONECT C18 3 C7 C17 C13 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 F C14 CONECT F 1 C15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 C10 CONECT C10 3 C13 C11 C8 CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 O3 O2 CONECT O3 1 C12 CONECT O2 2 C12 HO2 CONECT C8 3 C7 C10 C9 CONECT C9 4 C8 H9 H9A H9B CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C20 C3 S CONECT S 3 C2 O1 C1 CONECT O1 1 S CONECT C1 4 S H1 H1A H1B CONECT H20 1 C20 CONECT H19 1 C19 CONECT H6 1 C6 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO2 1 O2 END HET SUZ 42 HETSYN SUZ SULINDAC HETNAM SUZ [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzyliden HETNAM 2 SUZ e}-1H-inden-3-yl]acetic acid FORMUL SUZ C20 H17 F1 O3 S1 RESIDUE SV1 38 CONECT O1 1 C8 CONECT C8 3 O1 C7 O2 CONECT C7 4 C8 C6 H72 H71 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N C2 CONECT N 3 C3 HN1 HN2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C CONECT C 3 C1 O H CONECT O 1 C CONECT O2 2 C8 C9 CONECT C9 4 O2 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT H 1 C CONECT H72 1 C7 CONECT H71 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 C2 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET SV1 38 HETNAM SV1 2-phenylethyl 2-(4-azanyl-2-methanoyl-phenyl)ethanoate FORMUL SV1 C17 H17 N1 O3 RESIDUE SV2 46 CONECT OAE 2 PAZ H1 CONECT PAZ 4 OAE OAF OAC CAL CONECT OAF 2 PAZ H2 CONECT OAC 1 PAZ CONECT CAL 4 PAZ OAR H3 H4 CONECT OAR 2 CAL CAJ CONECT CAJ 4 OAR CAX H5 H6 CONECT CAX 4 CAJ CAK CAN H7 CONECT CAK 4 CAX OAS H8 H9 CONECT OAS 2 CAK CAM CONECT CAM 4 OAS PBA H10 H11 CONECT PBA 4 CAM OAG OAH OAD CONECT OAG 2 PBA H12 CONECT OAH 2 PBA H13 CONECT OAD 1 PBA CONECT CAN 4 CAX N9 H14 H15 CONECT N9 3 CAN C8 C4 CONECT C8 3 N9 N7 H16 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 3 C4 C2 H17 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H18 H19 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT H1 1 OAE CONECT H2 1 OAF CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAJ CONECT H6 1 CAJ CONECT H7 1 CAX CONECT H8 1 CAK CONECT H9 1 CAK CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 OAG CONECT H13 1 OAH CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 C8 CONECT H17 1 N3 CONECT H18 1 N2 CONECT H19 1 N2 END HET SV2 46 HETNAM SV2 [{2-[(guanine-9-yl)methyl]propane-1,3-diyl}bis(oxymethy HETNAM 2 SV2 lene)]bis(phosphonic acid) FORMUL SV2 C11 H19 N5 O9 P2 RESIDUE SV6 104 CONECT CBN 3 CBB CBQ NAF CONECT CBO 3 CBP NAF HBO CONECT CBP 3 CBO NAG HBP CONECT CBB 3 CBN OBW NAD CONECT CBQ 3 CBN NAG HBQ CONECT OBW 1 CBB CONECT NAF 2 CBN CBO CONECT NAG 2 CBP CBQ CONECT NAD 3 CBB CAY HNAD CONECT CAY 4 NAD CAX CBH HAY CONECT CAX 3 CAY OBU NAC CONECT OBU 1 CAX CONECT CBH 4 CAY CBI CBM HBH CONECT CBI 4 CBH CBJ HBI HBIA CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBH CBL HBM HBMA CONECT NAC 3 CAX CAW HNAC CONECT CAW 4 NAC CAZ CAV HAW CONECT CAZ 4 CAW CBC CBD CBA CONECT CBC 4 CAZ HBC HBCA HBCB CONECT CBD 4 CAZ HBD HBDA HBDB CONECT CBA 4 CAZ HBA HBAA HBAB CONECT CAV 3 CAW OBT N CONECT OBT 1 CAV CONECT C 3 O CA NAE CONECT N 3 CAV CA CD1 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG CBE HB CONECT CG 4 CB CD1 CD2 HG CONECT CBE 4 CB CBF HBE HBEA CONECT CBF 4 CBE CD2 HBF HBFA CONECT CD1 4 N CG HD1 HD1A CONECT CD2 4 CG CBF HD2 HD2A CONECT NAA 3 CAM CAN HNAA CONECT NAE 3 C CAH HNAE CONECT CAH 4 NAE CAI CAJ HAH CONECT CAI 4 CAH CAM OBR HAI CONECT CAJ 4 CAH CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK HAL HALA HALB CONECT CAM 3 NAA CAI OBS CONECT CAN 4 NAA CAO CAP HAN CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAN CAO HAP HAPA CONECT OBR 2 CAI HOBR CONECT OBS 1 CAM CONECT HBQ 1 CBQ CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HNAD 1 NAD CONECT HAY 1 CAY CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HNAC 1 NAC CONECT HAW 1 CAW CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBCB 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBDB 1 CBD CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HNAA 1 NAA CONECT HNAE 1 NAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HOBR 1 OBR END HET SV6 104 HETSYN SV6 TELAPREVIR, bound form HETNAM SV6 (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin- HETNAM 2 SV6 2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]- HETNAM 3 SV6 N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3- HETNAM 4 SV6 yl]octahydrocyclopenta[c]pyrrole-1-carboxamide FORMUL SV6 C36 H55 N7 O6 RESIDUE SVA 19 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB V CONECT C 3 CA O OXT CONECT O 1 C CONECT O1 1 V CONECT O2 1 V CONECT O3 1 V CONECT O4 2 V HO4 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HO4 1 O4 CONECT HXT 1 OXT END HET SVA 19 HETNAM SVA SERINE VANADATE FORMUL SVA C3 H7 N1 O7 V1 3- RESIDUE SVB 45 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C15 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 S5 C9 CONECT S5 2 C4 C6 CONECT C6 3 S5 N7 S11 CONECT N7 3 C6 C8 C9 CONECT C8 4 N7 H3 H4 C5 CONECT C9 3 C4 N7 O10 CONECT O10 1 C9 CONECT S11 1 C6 CONECT C12 3 C2 CL2 C13 CONECT CL2 1 C12 CONECT C13 3 C12 CL3 C14 CONECT CL3 1 C13 CONECT C14 3 C13 C15 H6 CONECT C15 3 C1 C14 H7 CONECT H1 1 C3 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H6 1 C14 CONECT H7 1 C15 CONECT C5 3 C8 N1 O1 CONECT N1 3 C5 H8 N2 CONECT H8 1 N1 CONECT N2 3 N1 C11 C18 CONECT C11 4 N2 C7 H2 H5 CONECT C7 4 C11 N3 H9 H10 CONECT N3 3 C7 C17 C10 CONECT C17 4 N3 C18 H11 H12 CONECT C18 4 N2 C17 H13 H14 CONECT C10 4 N3 H15 H16 H17 CONECT O1 1 C5 CONECT H2 1 C11 CONECT H5 1 C11 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C10 END HET SVB 45 HETNAM SVB N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2, HETNAM 2 SVB 3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamid HETNAM 3 SVB e FORMUL SVB C17 H17 Cl3 N4 O2 S2 RESIDUE SVE 88 CONECT C1 4 C2 C3 H10 H11 CONECT C2 4 C1 C13 H20 H21 CONECT C3 3 C1 C4 C7 CONECT C4 3 C3 N5 C12 CONECT N5 3 C4 N6 C11 CONECT N6 2 N5 C7 CONECT C7 3 C3 N6 C8 CONECT C8 3 C7 N9 O10 CONECT N9 3 C8 C40 H9 CONECT O10 1 C8 CONECT C11 4 N5 H111 H112 H113 CONECT C12 3 C4 C13 N17 CONECT C13 3 C2 C12 C14 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 N18 CONECT N17 2 C12 C16 CONECT N18 3 C16 C19 H18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 O25 CONECT C21 3 C20 C22 H22 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O25 2 C20 C36 CONECT C26 3 C22 N27 O28 CONECT N27 3 C26 C29 H27 CONECT O28 1 C26 CONECT C29 4 N27 C30 C34 H29 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 N32 H311 H312 CONECT N32 3 C31 C33 C35 CONECT C33 4 N32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 4 N32 H351 H352 H353 CONECT C36 4 O25 F37 F38 F39 CONECT F37 1 C36 CONECT F38 1 C36 CONECT F39 1 C36 CONECT C40 3 N9 C41 C45 CONECT C41 3 C40 C42 C48 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 C46 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 H471 H472 H473 CONECT C48 4 C41 C49 H481 H482 CONECT C49 4 C48 H491 H492 H493 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H9 1 N9 CONECT H14 1 C14 CONECT H18 1 N18 CONECT H24 1 C24 CONECT H22 1 C21 CONECT H23 1 C23 CONECT H27 1 N27 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H42 1 C42 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 END HET SVE 88 HETNAM SVE N-(2,6-DIETHYLPHENYL)-1-METHYL-8-({4-[(1-METHYLPIPERIDI HETNAM 2 SVE N-4-YL)CARBAMOYL]-2-(TRIFLUOROMETHOXY)PHENYL}AMINO)-4,5 HETNAM 3 SVE -DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE FORMUL SVE C35 H39 F3 N8 O3 RESIDUE SVN 15 CONECT CAD 3 SAG CAH H1 CONECT SAG 2 CAD CAI CONECT CAI 3 SAG NAE CAJ CONECT NAE 2 CAI CAB CONECT CAB 3 NAE CAC H2 CONECT CAC 3 CAB NAF H3 CONECT NAF 2 CAC CAJ CONECT CAJ 3 CAI NAF CAH CONECT CAH 3 CAD CAJ NAA CONECT NAA 3 CAH H4 H5 CONECT H1 1 CAD CONECT H2 1 CAB CONECT H3 1 CAC CONECT H4 1 NAA CONECT H5 1 NAA END HET SVN 15 HETNAM SVN thieno[2,3-b]pyrazin-7-amine FORMUL SVN C6 H5 N3 S1 RESIDUE SVR 126 CONECT O35 1 S31 CONECT S31 4 O35 O36 O34 C22 CONECT O36 1 S31 CONECT O34 2 S31 H34 CONECT C22 3 S31 C18 C16 CONECT C18 3 C22 C11 H18 CONECT C11 3 C18 S17 C6 CONECT S17 4 C11 O23 O24 O25 CONECT O23 1 S17 CONECT O24 1 S17 CONECT O25 2 S17 H25 CONECT C16 3 C22 C10 H16 CONECT C10 3 C16 C15 C6 CONECT C15 3 C10 S21 C12 CONECT S21 4 C15 O28 O29 O30 CONECT O28 1 S21 CONECT O29 1 S21 CONECT O30 2 S21 H30 CONECT C12 3 C15 C7 H12 CONECT C7 3 C12 C3 H7 CONECT C6 3 C11 C10 C3 CONECT C3 3 C7 C6 N1 CONECT N1 3 C3 C2 HN1 CONECT C2 3 N1 O4 C5 CONECT O4 1 C2 CONECT C5 3 C2 C8 C9 CONECT C8 3 C5 C13 H8 CONECT C9 3 C5 C14 H9 CONECT C14 3 C9 C20 H14 CONECT C20 3 C14 C27 C13 CONECT C27 4 C20 H271 H272 H273 CONECT C13 3 C8 C20 N19 CONECT N19 3 C13 C26 H19 CONECT C26 3 N19 O32 C33 CONECT O32 1 C26 CONECT C33 3 C26 C37 C38 CONECT C37 3 C33 C39 H37 CONECT C38 3 C33 C40 H38 CONECT C40 3 C38 C42 H40 CONECT C42 3 C40 C39 H42 CONECT C39 3 C37 C42 N41 CONECT N41 3 C39 C43 H41 CONECT C43 3 N41 O45 N44 CONECT O45 1 C43 CONECT N44 3 C43 C46 H44 CONECT C46 3 N44 C47 C48 CONECT C47 3 C46 C49 H47 CONECT C48 3 C46 C50 H48 CONECT C50 3 C48 C52 H50 CONECT C52 3 C50 C49 H52 CONECT C49 3 C47 C52 C51 CONECT C51 3 C49 O54 N53 CONECT O54 1 C51 CONECT N53 3 C51 C55 H53 CONECT C55 3 N53 C56 C57 CONECT C56 3 C55 C58 H56 CONECT C57 3 C55 C59 C60 CONECT C59 4 C57 H591 H592 H593 CONECT C60 3 C57 C62 H60 CONECT C62 3 C60 C58 H62 CONECT C58 3 C56 C62 C61 CONECT C61 3 C58 O64 N63 CONECT O64 1 C61 CONECT N63 3 C61 C65 H63 CONECT C65 3 N63 C67 C66 CONECT C67 3 C65 C70 H67 CONECT C70 3 C67 C71 H70 CONECT C71 3 C70 S75 C68 CONECT S75 4 C71 O80 O81 O82 CONECT O80 1 S75 CONECT O81 1 S75 CONECT O82 2 S75 H82 CONECT C66 3 C65 C68 C69 CONECT C68 3 C71 C66 C72 CONECT C72 3 C68 C76 H72 CONECT C69 3 C66 S73 C74 CONECT S73 4 C69 O77 O78 O79 CONECT O77 1 S73 CONECT O78 1 S73 CONECT O79 2 S73 H79 CONECT C74 3 C69 C76 H74 CONECT C76 3 C72 C74 S83 CONECT S83 4 C76 O85 O86 O84 CONECT O85 2 S83 H85 CONECT O86 1 S83 CONECT O84 1 S83 CONECT H34 1 O34 CONECT H18 1 C18 CONECT H25 1 O25 CONECT H16 1 C16 CONECT H30 1 O30 CONECT H12 1 C12 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H19 1 N19 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H41 1 N41 CONECT H44 1 N44 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H50 1 C50 CONECT H52 1 C52 CONECT H53 1 N53 CONECT H56 1 C56 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H63 1 N63 CONECT H67 1 C67 CONECT H70 1 C70 CONECT H82 1 O82 CONECT H72 1 C72 CONECT H79 1 O79 CONECT H74 1 C74 CONECT H85 1 O85 END HET SVR 126 HETSYN SVR SURAMIN HETNAM SVR 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-ME HETNAM 2 SVR THYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENE HETNAM 3 SVR TRISULFONIC ACID FORMUL SVR C51 H40 N6 O23 S6 RESIDUE SVS 53 CONECT S 4 O1P C22 O2P N5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C14 3 O14 C15 C19 CONECT O14 2 C14 HO14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C21 CONECT O1P 1 S CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C21 4 C19 C22 H21 H211 CONECT C22 4 S C21 H22 H221 CONECT O2P 1 S CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 S C5' HN5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H21 1 C21 CONECT H22 1 C22 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN5' 1 N5' CONECT H211 1 C21 CONECT H221 1 C22 END HET SVS 53 HETNAM SVS 5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino) HETNAM 2 SVS adenosine FORMUL SVS C18 H22 N6 O6 S1 RESIDUE SVV 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HC CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HA2 CONECT OG 2 CB P1 CONECT O3 2 P1 H3 CONECT P1 4 OG O3 O2 N4 CONECT O2 1 P1 CONECT N4 3 P1 H4N1 H4N2 CONECT OXT 2 C HA CONECT HBC1 1 CB CONECT HA2 1 CB CONECT H3 1 O3 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT HA 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HC 1 CA END HET SVV 20 HETNAM SVV O-[(S)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE FORMUL SVV C3 H9 N2 O5 P1 RESIDUE SVW 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HC CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT O3 1 P1 CONECT P1 4 OG O3 O4 N2 CONECT O4 2 P1 H4 CONECT N2 3 P1 H2N1 H2N2 CONECT OXT 2 C HXT CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H4 1 O4 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT HXT 1 OXT CONECT HN1 1 N CONECT HN2 1 N CONECT HC 1 CA END HET SVW 20 HETNAM SVW O-[(R)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE FORMUL SVW C3 H9 N2 O5 P1 RESIDUE SVX 27 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA OG HBC1 HBC2 CONECT O 1 C CONECT OG 2 CB P1 CONECT P1 4 OG C4 O6 O5 CONECT C4 4 P1 H4C1 H4C2 H4C3 CONECT OXT 2 C HOT CONECT C2 4 O5 C1 H2C1 H2C2 CONECT O6 1 P1 CONECT O5 2 P1 C2 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET SVX 27 HETNAM SVX O-[(R)-ETHOXY(METHYL)PHOSPHORYL]-L-SERINE FORMUL SVX C6 H14 N1 O5 P1 RESIDUE SVY 37 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P CONECT C1 4 C2 C3 O1P H1 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT C3 4 C1 H3C1 H3C2 H3C3 CONECT C1' 4 C2' C3' O2P H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT P 4 OG O1P O2P O3P CONECT O1P 2 C1 P CONECT O2P 2 C1' P CONECT O3P 1 P CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H1 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET SVY 37 HETNAM SVY O-[BIS(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE FORMUL SVY C9 H20 N1 O6 P1 RESIDUE SVZ 29 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT O4 1 P1 CONECT P1 4 OG O4 O2 N3 CONECT O2 2 P1 H2 CONECT N3 3 P1 C5 H3 CONECT C5 4 N3 C7 C6 H5 CONECT C7 4 C5 H7C1 H7C2 H7C3 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H2 1 O2 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 END HET SVZ 29 HETNAM SVZ O-[(S)-HYDROXY(ISOPROPYLAMINO)PHOSPHORYL]-L-SERINE FORMUL SVZ C6 H15 N2 O5 P1 RESIDUE SW1 20 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 HN1 HN1A CONECT S1 2 C3 C4 CONECT C2 3 C1 N2 C3 CONECT N2 2 C2 C4 CONECT S2 2 C5 C8 CONECT C3 3 S1 C2 H3 CONECT C4 3 S1 N2 C5 CONECT C5 3 S2 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 S2 C7 H8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET SW1 20 HETNAM SW1 1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine FORMUL SW1 C8 H8 N2 S2 RESIDUE SW2 25 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 HN1 HN1A CONECT C2 3 C1 C3 C11 CONECT N2 3 C6 C7 C10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 C11 CONECT C7 3 N2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N2 C9 H10 CONECT C11 3 C2 C6 H11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET SW2 25 HETNAM SW2 1-[3-(1H-pyrrol-1-yl)phenyl]methanamine FORMUL SW2 C11 H12 N2 RESIDUE SW3 20 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C5 HN1 HN1A CONECT C2 3 C1 C3 N3 CONECT N2 2 N3 C4 CONECT C3 3 C2 C4 H3 CONECT N3 3 C2 N2 C6 CONECT C4 3 N2 C3 C5 CONECT C5 4 N1 C4 H5 H5A CONECT C6 4 N3 H6 H6A H6B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET SW3 20 HETNAM SW3 1-(1,5-dimethyl-1H-pyrazol-3-yl)methanamine FORMUL SW3 C6 H11 N3 RESIDUE SW4 38 CONECT O01 2 C02 H01 CONECT C02 4 O01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 C05 C06 H04 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C04 C05 C07 H06 CONECT C07 3 C06 C08 C18 CONECT C08 3 C07 N09 H08 CONECT N09 2 C08 C10 CONECT C10 3 N09 C11 H10 CONECT C11 3 C10 O12 C18 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H131 H132 CONECT C14 4 C13 C15 N17 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C14 C16 H17 CONECT C18 3 C07 C11 H18 CONECT H01 1 O01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H04 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H18 1 C18 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 N17 CONECT H161 1 C16 CONECT H162 1 C16 END HET SW4 38 HETNAM SW4 2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3- HETNAM 2 SW4 yl]cyclopropyl]ethanol FORMUL SW4 C14 H20 N2 O2 RESIDUE SWA 27 CONECT C1 4 O1 C3 C2 HC1 CONECT O1 2 C1 HO1 CONECT C3 4 C1 N4 C7 HC3 CONECT N4 3 C3 C5 C9 CONECT C5 4 N4 C6 HC51 HC52 CONECT C6 4 C5 C2 HC61 HC62 CONECT C2 4 C1 C6 HC21 HC22 CONECT C9 4 N4 C8 HC91 HC92 CONECT C8 4 C9 O13 C7 HC8 CONECT O13 2 C8 H13O CONECT C7 4 C3 C8 O11 HC7 CONECT O11 2 C7 H11O CONECT HC1 1 C1 CONECT HO1 1 O1 CONECT HC3 1 C3 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC8 1 C8 CONECT H13O 1 O13 CONECT HC7 1 C7 CONECT H11O 1 O11 END HET SWA 27 HETSYN SWA SWAINSONINE HETNAM SWA 1S-8AB-OCTAHYDRO-INDOLIZIDINE-1A,2A,8B-TRIOL FORMUL SWA C8 H15 N1 O3 RESIDUE SWE 45 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C2' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C1' 4 O1' C2' H1' H1'A CONECT O1' 2 C1' HO1' CONECT C2' 4 O1 C1' O2' C3' CONECT O2' 2 C2' C5' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 O2' C4' C6' H5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HO1' 1 O1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET SWE 45 HETNAM SWE alpha-D-fructofuranosyl alpha-D-glucopyranoside FORMUL SWE C12 H22 O11 RESIDUE SWF 39 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 H4C1 H4C2 CONECT C5 4 C4 C6 C12 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C5 C13 C22 CONECT C13 3 C12 O14 C15 CONECT O14 2 C13 H14 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 O21 CONECT O21 2 C20 C22 CONECT C22 3 C12 O21 O23 CONECT O23 1 C22 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 O14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET SWF 39 HETNAM SWF S-WARFARIN FORMUL SWF C19 H16 O4 RESIDUE SWG 40 CONECT CD2 3 CE3 CE2 CG CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB2 CONECT CB2 3 CG CA2 HB2 CONECT CA2 3 CB2 N2 C2 CONECT N2 2 CA2 C1 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 C1 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT C1 3 N2 N3 CA1 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 H11N H12N CONECT CB1 4 CA1 OG1 HB11 HB12 CONECT OG1 2 CB1 HG1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HE1 1 NE1 CONECT HD1 1 CD1 CONECT HB2 1 CB2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT CONECT HA1 1 CA1 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 OG1 END HET SWG 40 HETNAM SWG 2-[(4Z)-2-[(1R)-1-amino-2-hydroxy-ethyl]-4-(1H-indol-3- HETNAM 2 SWG ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid FORMUL SWG C16 H16 N4 O4 RESIDUE SWH 54 CONECT O1 1 C2 CONECT C2 3 O1 N3 S14 CONECT N3 3 C2 C4 C12 CONECT C4 4 N3 C5 H41C H42C CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 F9 C10 CONECT F9 1 C8 CONECT C10 3 C8 C11 H10 CONECT C11 3 C5 C10 H11 CONECT C12 3 N3 O13 C15 CONECT O13 1 C12 CONECT S14 2 C2 C15 CONECT C15 3 C12 S14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C33 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 O21 C32 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 3 C22 C24 C31 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 B27 C30 CONECT B27 4 C26 O28 O29 OX0 CONECT O28 2 B27 H28 CONECT O29 2 B27 H29 CONECT C30 3 C26 C31 H30 CONECT C31 3 C23 C30 H31 CONECT C32 3 C20 C33 H32 CONECT C33 3 C17 C32 H33 CONECT OX0 2 B27 HX0 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H33 1 C33 CONECT H19 1 C19 CONECT H32 1 C32 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H28 1 O28 CONECT H29 1 O29 CONECT HX0 1 OX0 END HET SWH 54 HETSYN SWH HA155 INHIBITOR HETNAM SWH {4-[(4-{(Z)-[3-(4-FLUOROBENZYL)-2,4-DIOXO-1,3-THIAZOLID HETNAM 2 SWH IN-5-YLIDENE]METHYL}PHENOXY)METHYL]PHENYL}(TRIHYDROXY)B HETNAM 3 SWH ORATE(1-) FORMUL SWH C24 H20 B1 F1 N1 O6 S1 1- RESIDUE SWI 230 CONECT O11 1 C40 CONECT C40 3 O11 O7 C41 CONECT O7 2 C40 C21 CONECT C21 4 O7 C22 C20 H21 CONECT C22 4 C21 C23 C36 H22 CONECT C23 4 C22 C24 O8 H23 CONECT C24 4 C23 C25 C37 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 O9 C28 H27 CONECT O9 2 C27 C31 CONECT C31 4 O9 C32 C30 H31 CONECT C32 4 C31 H321 H322 H323 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 O10 C28 H29 CONECT O10 2 C29 C39 CONECT C39 4 O10 H391 H392 H393 CONECT C28 4 C27 C29 H281 H282 CONECT C37 4 C24 H371 H372 H373 CONECT O8 2 C23 HO8 CONECT C36 4 C22 H361 H362 H363 CONECT C20 4 C21 C35 C19 H20 CONECT C35 4 C20 H351 H352 H353 CONECT C19 4 C20 O6 C18 H19 CONECT O6 2 C19 HO6 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 O5 C16 H17 CONECT O5 2 C17 HO5 CONECT C16 4 C17 C34 C15 H16 CONECT C34 4 C16 H341 H342 H343 CONECT C15 4 C16 O4 C14 H15 CONECT O4 2 C15 C38 CONECT C38 4 O4 H381 H382 H383 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 O3 H13 CONECT C12 4 C13 C11 H121 H122 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT O3 2 C13 C9 CONECT C9 4 C10 O3 C8 H9 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 O2 C6 H7 CONECT O2 2 C7 HO2 CONECT C6 4 C7 C5 H61A H62A CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C33 C3 CONECT C33 4 C4 H331 H332 H333 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 O1 O17 CONECT O1 1 C1 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C72 C44 CONECT C72 4 C43 H721 H722 H723 CONECT C44 3 C43 C45 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 O12 C47 H46 CONECT O12 2 C46 HO12 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 O13 C49 H48 CONECT O13 2 C48 C52 CONECT C52 4 O13 C51 C53 H52 CONECT C51 4 C52 C50 H511 H512 CONECT C50 3 C51 C49 H50 CONECT C49 3 C48 C50 H49 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 O14 C55 H54 CONECT O14 2 C54 C77 CONECT C77 4 O14 H771 H772 H773 CONECT C55 4 C54 C73 C56 H55 CONECT C73 4 C55 H731 H732 H733 CONECT C56 4 C55 O15 C57 H56 CONECT O15 2 C56 HO15 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 O16 C59 H58 CONECT O16 2 C58 HO16 CONECT C59 4 C58 C74 C60 H59 CONECT C74 4 C59 H741 H742 H743 CONECT C60 4 C59 O17 C61 H60 CONECT O17 2 C1 C60 CONECT C61 4 C60 C75 C62 H61 CONECT C75 4 C61 H751 H752 H753 CONECT C62 4 C61 O18 C63 H62 CONECT O18 2 C62 HO18 CONECT C63 4 C62 C76 C64 H63 CONECT C76 4 C63 H761 H762 H763 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C64 C66 H651 H652 CONECT C66 4 C65 O19 C67 H66 CONECT O19 2 C66 C70 CONECT C70 4 O19 C71 C69 H70 CONECT C71 4 C70 H711 H712 H713 CONECT C69 4 C70 C68 H691 H692 CONECT C68 4 C69 C67 O20 H68 CONECT C67 4 C66 C68 H671 H672 CONECT O20 2 C68 C78 CONECT C78 4 O20 H781 H782 H783 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H29 1 C29 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HO8 1 O8 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H20 1 C20 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H19 1 C19 CONECT HO6 1 O6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H17 1 C17 CONECT HO5 1 O5 CONECT H16 1 C16 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H15 1 C15 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT HO2 1 O2 CONECT H61A 1 C6 CONECT H62A 1 C6 CONECT H5 1 C5 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H723 1 C72 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H46 1 C46 CONECT HO12 1 O12 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H52 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H50 1 C50 CONECT H49 1 C49 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H54 1 C54 CONECT H771 1 C77 CONECT H772 1 C77 CONECT H773 1 C77 CONECT H55 1 C55 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H733 1 C73 CONECT H56 1 C56 CONECT HO15 1 O15 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H58 1 C58 CONECT HO16 1 O16 CONECT H59 1 C59 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H743 1 C74 CONECT H60 1 C60 CONECT H61 1 C61 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H753 1 C75 CONECT H62 1 C62 CONECT HO18 1 O18 CONECT H63 1 C63 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H66 1 C66 CONECT H70 1 C70 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H68 1 C68 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H781 1 C78 CONECT H782 1 C78 CONECT H783 1 C78 END HET SWI 230 HETNAM SWI SWINHOLIDE A FORMUL SWI C78 H132 O20 RESIDUE SWY 61 CONECT OAQ 1 CAP CONECT CAP 3 OAQ CAR NAO CONECT CAR 3 CAP CBC CAS CONECT CBC 3 CAR CAV CAZ CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CBC CAU CAW CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CBC CAY CBA CONECT CBA 3 CAZ OBB NAO CONECT OBB 1 CBA CONECT NAO 3 CAP CBA CAN CONECT CAN 4 NAO CAM HAN1 HAN2 CONECT CAM 4 CAN CAL HAM1 HAM2 CONECT CAL 4 CAM SAK HAL1 HAL2 CONECT SAK 2 CAL CAJ CONECT CAJ 3 SAK NBD NAI CONECT NBD 2 CAJ NBE CONECT NBE 2 NBD CBF CONECT CBF 3 NBE CBG NAI CONECT CBG 3 CBF CBH CBL CONECT CBH 3 CBG CBI HBH CONECT CBI 3 CBH NBJ HBI CONECT NBJ 2 CBI CBK CONECT CBK 3 NBJ CBL HBK CONECT CBL 3 CBG CBK HBL CONECT NAI 3 CAJ CBF CAF CONECT CAF 3 NAI CAE CAG CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD OAB CAH CONECT OAB 2 CAC CAA CONECT CAA 4 OAB HAA1 HAA2 HAA3 CONECT CAH 3 CAC CAG HAH CONECT CAG 3 CAF CAH HAG CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HBH 1 CBH CONECT HBL 1 CBL CONECT HBI 1 CBI CONECT HBK 1 CBK CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET SWY 61 HETSYN SWY WIKI4 HETNAM SWY 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol HETNAM 2 SWY -3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione FORMUL SWY C29 H23 N5 O3 S1 RESIDUE SX 2 CONECT S 1 O CONECT O 1 S END HET SX 2 HETNAM SX SULFUR OXIDE FORMUL SX O1 S1 RESIDUE SX0 47 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT BR 1 C7 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT C7 3 BR C5 C8 CONECT C8 3 C7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT SD 2 CG C5' CONECT CG 4 CB SD HG HGA CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 SD C4' H5' H5'A CONECT OXT 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET SX0 47 HETNAM SX0 (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-p HETNAM 2 SX0 yrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofur HETNAM 3 SX0 an-2-yl]methyl}sulfanyl)butanoic acid (non-preferred na HETNAM 4 SX0 me) FORMUL SX0 C15 H20 Br1 N5 O5 S1 RESIDUE SX1 17 CONECT O1 2 C7 HO1 CONECT C7 3 O1 O2 C6 CONECT O2 1 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 N1 C2 CONECT N1 3 C1 HN1 HN1A CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 BR1 C3 CONECT BR1 1 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT HO1 1 O1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 END HET SX1 17 HETNAM SX1 2-amino-5-bromobenzoic acid FORMUL SX1 C7 H6 Br1 N1 O2 RESIDUE SX2 24 CONECT BR1 1 C8 CONECT C8 3 BR1 C9 C7 CONECT C9 3 C8 N2 H9 CONECT N2 2 C9 C5 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 N2 C6 N1 CONECT N1 3 C5 C4 HN1 CONECT C4 3 N1 O3 C3 CONECT O3 1 C4 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 END HET SX2 24 HETNAM SX2 4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid FORMUL SX2 C9 H9 Br1 N2 O3 RESIDUE SX3 37 CONECT BR1 1 C11 CONECT C11 3 BR1 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N2 C9 CONECT N2 3 C14 HN2 HN2A CONECT C9 3 C10 C14 C8 CONECT C8 3 C9 O1 N1 CONECT O1 1 C8 CONECT N1 3 C8 C6 C7 CONECT C6 4 N1 C4 H6 H6A CONECT C4 4 C6 C5 C3 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C3 4 C4 C2 H3 H3A CONECT C7 4 N1 C2 H7 H7A CONECT C2 4 C3 C7 C1 H2 CONECT C1 4 C2 H1 H1A H1B CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET SX3 37 HETNAM SX3 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl HETNAM 2 SX3 }aniline FORMUL SX3 C14 H19 Br1 N2 O1 RESIDUE SX4 41 CONECT CL1 1 C18 CONECT C18 3 CL1 C17 C13 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 C12 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 N2 H11 CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 N2 H8 H8A CONECT N2 3 C11 C8 C7 CONECT C7 3 N2 O1 C6 CONECT O1 1 C7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 N1 C2 CONECT N1 3 C1 HN1 HN1A CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 BR1 C3 CONECT BR1 1 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 END HET SX4 41 HETNAM SX4 4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carb HETNAM 2 SX4 onyl}aniline FORMUL SX4 C18 H18 Br1 Cl1 N2 O1 RESIDUE SX5 48 CONECT O3 1 C18 CONECT C18 3 O3 O4 C17 CONECT O4 2 C18 HO4 CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 3 C16 O2 N2 CONECT O2 1 C15 CONECT N2 3 C15 C14 HN2 CONECT C14 3 N2 C13 C9 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 BR1 C10 CONECT BR1 1 C11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C8 CONECT C8 3 C9 O1 N1 CONECT O1 1 C8 CONECT N1 3 C8 C6 C7 CONECT C6 4 N1 C4 H6 H6A CONECT C4 4 C6 C5 C3 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C3 4 C4 C2 H3 H3A CONECT C7 4 N1 C2 H7 H7A CONECT C2 4 C3 C7 C1 H2 CONECT C1 4 C2 H1 H1A H1B CONECT HO4 1 O4 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET SX5 48 HETNAM SX5 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carb HETNAM 2 SX5 onyl}phenyl)amino]-4-oxobutanoic acid FORMUL SX5 C18 H23 Br1 N2 O4 RESIDUE SX6 60 CONECT O3 1 C18 CONECT C18 3 O3 N3 C17 CONECT N3 3 C18 C22 C19 CONECT C22 4 N3 C21 H22 H22A CONECT C21 4 C22 O4 H21 H21A CONECT O4 2 C21 C20 CONECT C20 4 O4 C19 H20 H20A CONECT C19 4 N3 C20 H19 H19A CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 3 C16 O2 N2 CONECT O2 1 C15 CONECT N2 3 C15 C14 HN2 CONECT C14 3 N2 C13 C9 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 BR1 C10 CONECT BR1 1 C11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C8 CONECT C8 3 C9 O1 N1 CONECT O1 1 C8 CONECT N1 3 C8 C6 C7 CONECT C6 4 N1 C4 H6 H6A CONECT C4 4 C6 C5 C3 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C3 4 C4 C2 H3 H3A CONECT C7 4 N1 C2 H7 H7A CONECT C2 4 C3 C7 C1 H2 CONECT C1 4 C2 H1 H1A H1B CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET SX6 60 HETNAM SX6 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbo HETNAM 2 SX6 nyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide FORMUL SX6 C22 H30 Br1 N3 O4 RESIDUE SX7 50 CONECT O1 1 C19 CONECT C7 3 C6 N3 H7 CONECT C6 3 C7 C5 C12 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C5 C2 N2 CONECT C5 3 C6 N1 C4 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N2 H3 CONECT C2 4 C1 N1 H2 H2A CONECT C19 3 O1 N6 C17 CONECT N6 3 C19 C21 C20 CONECT C21 4 N6 H21 H21A H21B CONECT C20 4 N6 H20 H20A H20B CONECT C17 3 C19 C16 C18 CONECT C16 3 C17 N5 C15 CONECT N5 3 C16 HN5 HN5A CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 C10 CONECT C10 3 C13 C9 C11 CONECT C9 3 C10 N4 H9 CONECT N4 2 C9 C8 CONECT C11 3 C10 C12 H11 CONECT C12 3 C6 C11 C8 CONECT C8 3 N4 C12 N3 CONECT N3 3 C7 C8 HN3 CONECT N2 2 N1 C3 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HN3 1 N3 END HET SX7 50 HETSYN SX7 2-Amino-5-[3-(2-ethyl-2H-pyrazol-3-yl)-1H-pyrrolo[2,3-b HETSYN 2 SX7 ]pyridin-5-yl]-N,N-dimethyl-benzamide HETNAM SX7 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b HETNAM 2 SX7 ]pyridin-5-yl]-N,N-dimethylbenzamide FORMUL SX7 C21 H22 N6 O1 RESIDUE SX8 39 CONECT C7 3 C6 C8 H7 CONECT C6 3 C7 C5 H6 CONECT C1 4 N1 H1 H1A H1B CONECT N1 3 C1 C2 N2 CONECT C5 3 C6 C3 N7 CONECT C4 3 C3 N2 H4 CONECT C3 3 C5 C4 C2 CONECT C2 3 N1 C3 H2 CONECT N2 2 N1 C4 CONECT N7 2 C5 N6 CONECT N6 3 N7 C8 C9 CONECT C8 3 C7 N6 N3 CONECT C9 3 N6 N4 S1 CONECT N4 2 C9 N3 CONECT N3 2 C8 N4 CONECT S1 2 C9 C10 CONECT C10 3 S1 C18 C11 CONECT C18 3 C10 C17 H18 CONECT C17 3 C18 C13 C16 CONECT C13 3 C17 C12 N5 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 N5 H14 CONECT N5 2 C13 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 END HET SX8 39 HETNAM SX8 6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]p HETNAM 2 SX8 yridazin-3-yl]sulfanyl}quinoline FORMUL SX8 C18 H13 N7 S1 RESIDUE SXA 50 CONECT P24 4 O26 O23 O27 O8 CONECT O26 2 P24 H24 CONECT O23 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S1 H43 H43A CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 H2 H2A H2B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT O8 2 P24 H25 CONECT H24 1 O26 CONECT H25 1 O8 END HET SXA 50 HETNAM SXA THIOACETIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSP HETNAM 2 SXA HONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER FORMUL SXA C13 H25 N2 O8 P1 S1 RESIDUE SXC 59 CONECT BR1 1 PD1 CONECT PD1 4 BR1 S1 S2 C1 CONECT S1 3 PD1 C7 C9 CONECT S2 3 PD1 C10 C12 CONECT P1 4 O1 O2 C15 O3 CONECT O1 2 P1 C16 CONECT O2 1 P1 CONECT C1 3 PD1 C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C10 CONECT C7 4 S1 C2 H17 H27 CONECT C9 4 S1 H19 H29 H39 CONECT C10 4 S2 C6 H110 H210 CONECT C12 4 S2 H112 H212 H312 CONECT C13 4 C4 C14 H113 H213 CONECT C14 4 C13 C15 H114 H214 CONECT C15 4 P1 C14 H115 H215 CONECT C16 4 O1 C17 H116 H216 CONECT C17 4 C16 H117 H217 H317 CONECT O3 2 P1 C161 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H39 1 C9 CONECT H110 1 C10 CONECT H210 1 C10 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H312 1 C12 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H317 1 C17 CONECT C161 3 O3 C19 C20 CONECT C171 3 C18 C21 N1 CONECT C18 3 C171 C19 H24 CONECT C19 3 C161 C18 H25 CONECT C20 3 C161 C21 H26 CONECT C21 3 C171 C20 H271 CONECT N1 3 C171 O4 O5 CONECT O4 1 N1 CONECT O5 1 N1 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C20 CONECT H271 1 C21 END HET SXC 59 HETSYN SXC ethyl 4-nitrophenyl P-[3-(4-(bromopallado)-1,3-bis[(met HETSYN 2 SXC hylthio)methyl]-phenyl)propyl]phosphonate HETNAM SXC bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl HETNAM 2 SXC }-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1 HETNAM 3 SXC ~)palladium(2+) FORMUL SXC C21 H27 Br1 N1 O5 P1 Pd1 S2 2+ RESIDUE SXD 61 CONECT O25 2 P24 HO25 CONECT P24 4 O25 O26 O23 O27 CONECT O26 2 P24 HO26 CONECT O23 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S1 H43 H43A CONECT S1 2 C43 C1 CONECT C1 4 S1 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO25 1 O25 CONECT HO26 1 O26 END HET SXD 61 HETNAM SXD N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydr HETNAM 2 SXD oxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanina HETNAM 3 SXD mide FORMUL SXD C17 H31 N2 O9 P1 S1 RESIDUE SXE 35 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB P1 CONECT O1 1 P1 CONECT P1 4 OG O1 N1 O2 CONECT N1 3 P1 C1 H1 CONECT C1 4 N1 C3 C2 HB CONECT C3 4 C1 H3C1 H3C2 H3C3 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT O2 2 P1 C4 CONECT C4 4 O2 C5 H4C1 H4C2 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT H1 1 N1 CONECT HB 1 C1 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 END HET SXE 35 HETNAM SXE O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]PHOSPHORYL}-L-SERINE FORMUL SXE C8 H19 N2 O5 P1 RESIDUE SXH 62 CONECT O25 2 P24 HO25 CONECT P24 4 O25 O26 O23 O27 CONECT O26 1 P24 CONECT O23 2 P24 HO23 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S1 H43 H43A CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 H6 H6A H6B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO25 1 O25 CONECT HO23 1 O23 END HET SXH 62 HETNAM SXH S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b HETNAM 2 SXH utanoyl]-beta-alanyl}amino)ethyl] hexanethioate FORMUL SXH C17 H33 N2 O8 P1 S1 RESIDUE SXI 46 CONECT O1 2 C9 H1 CONECT C7 4 N C9 C8 H2 CONECT O2 1 C9 CONECT C6 4 C5 N H3 H4 CONECT C1 3 C C12 O CONECT N1 3 C16 N2 H5 CONECT C5 4 C6 C4 C10 H6 CONECT C4 4 C5 C3 C8 H7 CONECT C3 4 C4 C2 H8 H9 CONECT C2 4 C3 O C11 H10 CONECT CL 1 C15 CONECT C15 3 CL C C14 CONECT C 3 C1 C15 C16 CONECT C16 3 N1 C N4 CONECT N4 2 C16 N3 CONECT N3 2 N4 N2 CONECT N2 2 N1 N3 CONECT C14 3 C15 C13 H11 CONECT C13 3 C14 C12 H12 CONECT C12 3 C1 C13 H13 CONECT O 2 C1 C2 CONECT C11 4 C2 C10 H14 H15 CONECT C10 4 C5 C11 H16 H17 CONECT N 3 C7 C6 H18 CONECT C9 3 O1 C7 O2 CONECT C8 4 C7 C4 H20 H21 CONECT H1 1 O1 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 N1 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C2 CONECT H11 1 C14 CONECT H12 1 C13 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 N CONECT H20 1 C8 CONECT H21 1 C8 END HET SXI 46 HETNAM SXI (3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy HETNAM 2 SXI ]decahydroisoquinoline-3-carboxylic acid FORMUL SXI C17 H20 Cl1 N5 O3 RESIDUE SXJ 79 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 C15 CONECT C3 4 C2 H3 H3A H3B CONECT C4 4 C2 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 C13 C37 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 C11 C20 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 C13 C16 H11 CONECT C13 4 C6 C11 C15 H13 CONECT C15 4 C2 C13 H15 H15A CONECT C16 3 C11 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 C33 CONECT C20 4 C9 C19 C21 C22 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C26 C33 H24 CONECT C26 4 C24 C27 C28 C29 CONECT C27 4 C26 H27 H27A H27B CONECT C28 4 C26 H28 H28A H28B CONECT C29 3 C26 O30 C31 CONECT O30 2 C29 HO30 CONECT C31 3 C29 C32 C35 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C19 C24 C32 C34 CONECT C34 4 C33 H34 H34A H34B CONECT C35 2 C31 N36 CONECT N36 1 C35 CONECT C37 3 C6 O38 O39 CONECT O38 1 C37 CONECT O39 2 C37 HO39 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H24 1 C24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT HO30 1 O30 CONECT H32A 1 C32 CONECT HO39 1 O39 END HET SXJ 79 HETNAM SXJ (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11 HETNAM 2 SXJ )-dien-28-oic acid FORMUL SXJ C31 H43 N1 O4 RESIDUE SXK 29 CONECT OAA 1 CAN CONECT OAB 2 CAN HOAB CONECT CAE 3 CAJ CAO HAE CONECT CAF 3 CAH CAP HAF CONECT CAG 3 CAI CAP HAG CONECT CAH 3 CAF CAR HAH CONECT CAI 3 CAG CAR HAI CONECT CAJ 3 CAE CAS HAJ CONECT CAK 3 CAO CAQ HAK CONECT CAL 4 OAM CAN HAL HALA CONECT OAM 2 CAL CAP CONECT CAN 3 OAA OAB CAL CONECT CAO 3 CAE CAK FCC CONECT CAP 3 CAF CAG OAM CONECT CAQ 3 CAK CAS FDD CONECT CAR 3 CAH CAI CAS CONECT CAS 3 CAJ CAQ CAR CONECT FCC 1 CAO CONECT FDD 1 CAQ CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HOAB 1 OAB END HET SXK 29 HETNAM SXK [(2',4'-difluorobiphenyl-4-yl)oxy]acetic acid FORMUL SXK C14 H10 F2 O3 RESIDUE SXM 53 CONECT P24 4 O26 O23 O27 O10 CONECT O26 2 P24 HO26 CONECT O23 2 P24 HO23 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S1 H43 H43A CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 O3A O3B CONECT O3A 1 C3 CONECT O3B 2 C3 HO3B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO26 1 O26 CONECT HO23 1 O23 CONECT HO3B 1 O3B CONECT O10 1 P24 END HET SXM 53 HETSYN SXM THIOMALONIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOS HETSYN 2 SXM PHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER HETNAM SXM 3-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy) HETNAM 2 SXM butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropan HETNAM 3 SXM oic acid FORMUL SXM C14 H25 N2 O10 P1 S1 RESIDUE SXN 162 CONECT O37 1 C22 CONECT C22 3 O37 C23 O6' CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C38 C35 H34 CONECT C38 4 C34 H38 H38A H38B CONECT C35 4 C34 H35 H35A H35B CONECT O6' 2 C22 C6'A CONECT C6'A 4 O6' C5'A H6'A H6AA CONECT C5'A 4 C6'A C4'A O5' H5' CONECT C4'A 4 C5'A O4' C3'A H4'A CONECT O4' 2 C4'A HO4' CONECT C3'A 4 C4'A O3' C2'A H3'A CONECT O3' 2 C3'A HO3' CONECT C2'A 4 C3'A O2' C1'A H2'A CONECT O2' 2 C2'A HO2' CONECT O5' 2 C5'A C1'A CONECT C1'A 4 C2'A O5' O1' H1' CONECT O1' 2 C1'A C1' CONECT C1' 4 O1' C17' C16' C2' CONECT C17' 4 C1' H17' H17A H17B CONECT C16' 4 C1' H16' H16A H16B CONECT C2' 4 C1' O36 C3' H2' CONECT O36 2 C2' HO36 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C18' C6' CONECT C18' 4 C5' H18' H18A H18B CONECT C6' 3 C5' C7' H6' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C7' C9' H8' CONECT C9' 3 C8' C19' C10' CONECT C19' 4 C9' H19' H19A H92 CONECT C10' 3 C9' C11' H10' CONECT C11' 3 C10' C12' H11' CONECT C12' 3 C11' C13' H12' CONECT C13' 3 C12' C20' C14' CONECT C20' 4 C13' H20' H20A H20B CONECT C14' 3 C13' C15' H14' CONECT C15' 3 C14' C15 H15' CONECT C15 3 C15' C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C20 C12 CONECT C20 4 C13 H20 H20C H20D CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C19 C8 CONECT C19 4 C9 H19 H19B H19C CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C1 C5 CONECT C1 4 C6 C17 C16 C2 CONECT C17 4 C1 H17 H17C H17D CONECT C16 4 C1 H16 H16C H16D CONECT C5 3 C6 C18 C4 CONECT C18 4 C5 H18 H18C H18D CONECT C4 3 C5 O21 C3 CONECT O21 1 C4 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C1 C3 H2 H2A CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H6'A 1 C6'A CONECT H6AA 1 C6'A CONECT H5' 1 C5'A CONECT H4'A 1 C4'A CONECT HO4' 1 O4' CONECT H3'A 1 C3'A CONECT HO3' 1 O3' CONECT H2'A 1 C2'A CONECT HO2' 1 O2' CONECT H1' 1 C1'A CONECT H17' 1 C17' CONECT H17A 1 C17' CONECT H17B 1 C17' CONECT H16' 1 C16' CONECT H16A 1 C16' CONECT H16B 1 C16' CONECT H2' 1 C2' CONECT HO36 1 O36 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H18' 1 C18' CONECT H18A 1 C18' CONECT H18B 1 C18' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT H19' 1 C19' CONECT H19A 1 C19' CONECT H10' 1 C10' CONECT H11' 1 C11' CONECT H12' 1 C12' CONECT H20' 1 C20' CONECT H20A 1 C20' CONECT H20B 1 C20' CONECT H14' 1 C14' CONECT H15' 1 C15' CONECT H15 1 C15 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H20C 1 C20 CONECT H20D 1 C20 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H19B 1 C19 CONECT H19C 1 C19 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H17C 1 C17 CONECT H17D 1 C17 CONECT H16 1 C16 CONECT H16C 1 C16 CONECT H16D 1 C16 CONECT H18 1 C18 CONECT H18C 1 C18 CONECT H18D 1 C18 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H92 1 C19' END HET SXN 162 HETSYN SXN (3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-be HETSYN 2 SXN ta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha HETSYN 3 SXN -L-idopyranoside HETNAM SXN Salinixanthin FORMUL SXN C61 H92 O9 RESIDUE SXO 68 CONECT O25 2 P24 HO25 CONECT P24 4 O25 O26 O23 O27 CONECT O26 2 P24 HO26 CONECT O23 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S1 H43 H43A CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO25 1 O25 CONECT HO26 1 O26 END HET SXO 68 HETNAM SXO S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b HETNAM 2 SXO utanoyl]-beta-alanyl}amino)ethyl] octanethioate FORMUL SXO C19 H37 N2 O8 P1 S1 RESIDUE SXS 19 CONECT O1 1 C2 CONECT C2 3 O1 N3 C4 CONECT N3 3 C2 S13 HN3 CONECT C4 3 C2 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 C11 CONECT N8 3 C7 HN8 HN8A CONECT C11 3 C7 C12 H11 CONECT C12 3 C4 C11 S13 CONECT S13 4 N3 C12 O14 O15 CONECT O14 1 S13 CONECT O15 1 S13 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H11 1 C11 END HET SXS 19 HETNAM SXS 6-amino-1,2-benzothiazol-3(2H)-one 1,1-dioxide FORMUL SXS C7 H6 N2 O3 S1 RESIDUE SXV 56 CONECT O25 1 P24 CONECT P24 4 O25 O26 O23 O27 CONECT O26 2 P24 HO26 CONECT O23 2 P24 HO23 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S1 H43 H43A CONECT S1 2 C43 C1 CONECT C1 4 S1 C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 H4 H4A H4B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HO26 1 O26 CONECT HO23 1 O23 END HET SXV 56 HETNAM SXV N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butan HETNAM 2 SXV oyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide FORMUL SXV C15 H29 N2 O8 P1 S1 RESIDUE SXX 28 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O8 CONECT O7 2 C1 H7 CONECT O8 2 C6 C14 CONECT O9 2 C2 C15 CONECT C10 3 C4 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 O14 CONECT O13 2 C12 H13 CONECT O14 1 C12 CONECT C15 4 O9 H151 H152 H153 CONECT C14 4 O8 H141 H142 H143 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 O7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET SXX 28 HETNAM SXX SINAPINATE FORMUL SXX C11 H12 O5 RESIDUE SY1 48 CONECT N1 3 C2 HN11 HN12 CONECT C4 4 C5 C3 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT C7 4 N6 C2 H71 H72 CONECT C8 3 N18 N6 N9 CONECT C10 3 C15 N9 C11 CONECT C13 3 C14 C12 H13 CONECT C15 3 C10 C16 C14 CONECT C20 3 C21 C25 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C25 C23 H24 CONECT C26 2 N27 C25 CONECT N27 1 C26 CONECT C25 3 C20 C24 C26 CONECT C23 3 C22 C24 H23 CONECT C19 4 C20 N18 H191 H192 CONECT N18 3 C8 C19 C16 CONECT N6 3 C5 C7 C8 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 N1 C7 C3 H2 CONECT C16 3 C15 N18 O17 CONECT O17 1 C16 CONECT N9 2 C8 C10 CONECT C14 3 C13 C15 H14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H11 1 C11 END HET SY1 48 HETNAM SY1 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H HETNAM 2 SY1 )-YL}METHYL)BENZONITRILE FORMUL SY1 C21 H21 N5 O1 RESIDUE SY2 76 CONECT C8 3 N7 N36 O9 CONECT C6 4 C4 H6 H6A H6B CONECT C5 4 C4 H5 H5A H5B CONECT C4 4 C6 C5 C3 H4 CONECT O2 1 C1 CONECT C1 3 O2 C3 O35 CONECT C3 4 C4 C1 N7 H3 CONECT O35 2 C1 HO35 CONECT N7 3 C8 C3 HN7 CONECT N36 3 C8 C11 HN36 CONECT C11 4 N36 C15 C12 H11 CONECT C15 3 C11 N17 O16 CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C34 C19 H18 CONECT C34 4 C18 C33 H34 H34A CONECT C33 4 C34 C32 H33 H33A CONECT C32 4 C33 C31 H32 H32A CONECT C31 4 C32 N30 H31 H31A CONECT N30 3 C31 C28 HN30 CONECT C28 3 N30 O29 C27 CONECT O29 1 C28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C22 H26 CONECT C22 4 C26 C23 N21 H22 CONECT C23 4 C22 C25 C24 H23 CONECT C25 4 C23 H25 H25A H25B CONECT C24 4 C23 H24 H24A H24B CONECT N21 3 C22 C19 HN21 CONECT C19 3 C18 N21 O20 CONECT O20 1 C19 CONECT O16 1 C15 CONECT C12 4 C11 C14 C13 H12 CONECT C14 4 C12 H14 H14A H14B CONECT C13 4 C12 H13 H13A H13B CONECT O9 1 C8 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO35 1 O35 CONECT HN7 1 N7 CONECT HN36 1 N36 CONECT H11 1 C11 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN30 1 N30 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HN21 1 N21 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H27 1 C27 CONECT H26 1 C26 END HET SY2 76 HETSYN SY2 Syringolin B HETNAM SY2 N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-methylethyl)-2,7-dio HETNAM 2 SY2 xo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carba HETNAM 3 SY2 moyl}-L-valine FORMUL SY2 C24 H41 N5 O6 RESIDUE SY9 47 CONECT CAV 4 CAU CAG NAY HAV CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU CAN CAR HAT CONECT CAN 4 CAT CAK CAM HAN CONECT CAK 4 CAN NAH CAG HAK CONECT NAH 3 CAK CAA CAI CONECT CAA 3 NAH CAF CAB CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAA CAC CAG CONECT CAG 4 CAV CAK CAB CAW CONECT CAW 4 CAG CAX HAW1 HAW2 CONECT CAX 4 CAW NAY HAX1 HAX2 CONECT NAY 3 CAV CAX CAS CONECT CAS 4 NAY CAR HAS1 HAS2 CONECT CAR 3 CAT CAS CAQ CONECT CAQ 3 CAR CAP HAQ CONECT CAP 4 CAQ OAO HAP1 HAP2 CONECT OAO 2 CAP CAM CONECT CAM 4 CAN OAO CAL HAM CONECT CAL 4 CAM CAI HAL1 HAL2 CONECT CAI 3 NAH CAL OAJ CONECT OAJ 1 CAI CONECT HAV 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT 1 CAT CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAQ 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAL1 1 CAL CONECT HAL2 1 CAL END HET SY9 47 HETNAM SY9 STRYCHNINE FORMUL SY9 C21 H22 N2 O2 RESIDUE SYC 19 CONECT C1 3 N2 C6 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 4 C3 P12 H11 H11A CONECT P12 4 C11 O15 O16 O17 CONECT O15 1 P12 CONECT O16 2 P12 HO16 CONECT O17 2 P12 HO17 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO16 1 O16 CONECT HO17 1 O17 END HET SYC 19 HETNAM SYC (pyridin-2-ylmethyl)phosphonic acid FORMUL SYC C6 H8 N1 O3 P1 RESIDUE SYD 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 3 C3 C13 C17 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C21 4 C15 P22 H21 H21A CONECT P22 4 C21 O25 O26 O27 CONECT O25 1 P22 CONECT O26 2 P22 HO26 CONECT O27 2 P22 HO27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HO26 1 O26 CONECT HO27 1 O27 END HET SYD 29 HETNAM SYD [(5-phenylpyridin-2-yl)methyl]phosphonic acid FORMUL SYD C12 H12 N1 O3 P1 RESIDUE SYE 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N11 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N11 2 C3 C12 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C4 C13 H14 CONECT C17 4 C12 P18 H17 H17A CONECT P18 4 C17 O21 O22 O23 CONECT O21 1 P18 CONECT O22 2 P18 HO22 CONECT O23 2 P18 HO23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO22 1 O22 CONECT HO23 1 O23 END HET SYE 25 HETNAM SYE (quinolin-2-ylmethyl)phosphonic acid FORMUL SYE C10 H10 N1 O3 P1 RESIDUE SYM 21 CONECT CB 4 CG1 CA HB1 HB2 CONECT CG1 4 CB CG2 CD HG1 CONECT CG2 4 CG1 HG21 HG22 HG23 CONECT CD 3 CG1 OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT C 3 OT1 OT2 CA CONECT OT1 1 C CONECT OT2 1 C CONECT N 3 CA HN1 HN2 CONECT CA 4 CB C N HA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HE1 1 OE1 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA END HET SYM 21 HETNAM SYM 2S,4R-4-METHYLGLUTAMATE FORMUL SYM C6 H10 N1 O4 1- RESIDUE SYN 16 CONECT CAF 3 CAD CAH H1 CONECT CAD 3 CAF CAC H2 CONECT CAC 3 CAD CAE H3 CONECT CAE 3 CAC CAG H4 CONECT CAG 3 CAE CAH H5 CONECT CAH 3 CAF CAG CAB CONECT CAB 3 CAH CAA H6 CONECT CAA 3 CAB H8 H9 CONECT H1 1 CAF CONECT H2 1 CAD CONECT H3 1 CAC CONECT H4 1 CAE CONECT H5 1 CAG CONECT H6 1 CAB CONECT H8 1 CAA CONECT H9 1 CAA END HET SYN 16 HETSYN SYN styrene HETNAM SYN ethenylbenzene FORMUL SYN C8 H8 RESIDUE SYO 68 CONECT C1 4 S1 C2 H1 H1A CONECT S1 2 C1 C43 CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT O23 1 P24 CONECT P24 4 O23 O26 O27 O29 CONECT O26 2 P24 HO26 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 C31 C32 CONECT O29 2 P24 HO29 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 S1 C42 H43 H43A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO26 1 O26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 END HET SYO 68 HETNAM SYO [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-ox HETNAM 2 SYO ooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydroge HETNAM 3 SYO n phosphate FORMUL SYO C19 H37 N2 O8 P1 S1 RESIDUE SYP 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 N7 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H8 H8A CONECT C9 4 C8 S10 H9 H9A CONECT S10 2 C9 HS10 CONECT N11 3 C2 C12 HN11 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 C16 O17 CONECT C16 4 C15 C18 H16 H16A CONECT O17 1 C15 CONECT C18 4 C16 H18 H18A H18B CONECT H1 1 C1 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HS10 1 S10 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET SYP 37 HETNAM SYP N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)e HETNAM 2 SYP thyl]propanamide FORMUL SYP C11 H19 N5 O1 S1 RESIDUE SYR 27 CONECT O3 1 C8 CONECT C8 3 O3 O4 C6 CONECT O4 2 C8 C10 CONECT C10 4 O4 H101 H102 H103 CONECT C6 3 C8 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O2 C3 CONECT O2 2 C4 C7 CONECT C7 4 O2 H7C1 H7C2 H7C3 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 O5 C3 CONECT O5 2 C2 C9 CONECT C9 4 O5 H9C1 H9C2 H9C3 CONECT C3 3 C4 C2 O1 CONECT O1 2 C3 HA CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H1 1 C1 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT HA 1 O1 END HET SYR 27 HETNAM SYR SYRINGATE FORMUL SYR C10 H12 O5 RESIDUE SYS 21 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA SE HB HBA CONECT SE 2 CB C4 CONECT C 3 CA O O2 CONECT O 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT O2 2 C H10 CONECT C4 4 SE C5 H6 H7 CONECT C5 3 C4 N2 O3 CONECT N2 3 C5 H8 H9 CONECT O3 1 C5 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 N2 CONECT H9 1 N2 CONECT H10 1 O2 END HET SYS 21 HETSYN SYS L-(Se-carboxamidomethyl)selenocysteine HETNAM SYS 3-[(2-amino-2-oxoethyl)selanyl]-L-alanine FORMUL SYS C5 H10 N2 O3 Se1 RESIDUE SYY 29 CONECT S 2 C3 C5 CONECT C1 3 C2 C5 H1 CONECT N1 3 C2 C11 HN1 CONECT O1 1 C6 CONECT C2 3 C1 N1 C3 CONECT O2 2 C6 C9 CONECT S2 2 C14 C17 CONECT C3 3 S C2 C6 CONECT O3 1 C11 CONECT C5 3 S C1 H5 CONECT C6 3 O1 O2 C3 CONECT C9 4 O2 H9 H9A H9B CONECT C11 3 N1 O3 C12 CONECT C12 4 C11 C14 H12 H12A CONECT C14 3 S2 C12 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 S2 C16 H17 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET SYY 29 HETNAM SYY methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carbox HETNAM 2 SYY ylate FORMUL SYY C12 H11 N1 O3 S2 RESIDUE SZ0 57 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H1 CONECT C2 4 C1 O1 C10 H3 CONECT O1 2 C2 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H7 CONECT C6 3 C4 C8 H8 CONECT C7 3 C5 C9 H9 CONECT C8 3 C6 C9 H10 CONECT C9 3 C7 C8 H11 CONECT C10 4 C2 N2 H12 H13 CONECT N2 3 C10 C11 C15 CONECT C11 4 N2 C12 C H14 CONECT C12 4 C11 C13 H15 H16 CONECT C13 4 C12 C14 S1 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 N2 C14 H20 H21 CONECT C 3 C11 O OXT CONECT O 1 C CONECT N3 2 C17 C21 CONECT C17 3 N3 C18 H22 CONECT C18 3 C17 C19 H23 CONECT C19 3 C18 C20 S1 CONECT C20 3 C19 C21 H24 CONECT C21 3 N3 C20 H25 CONECT S1 4 C13 C19 O3 O4 CONECT O3 1 S1 CONECT O4 1 S1 CONECT H 1 N CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 O1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET SZ0 57 HETNAM SZ0 (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-( HETNAM 2 SZ0 pyridin-4-ylsulfonyl)piperidine-2-carboxylic acid FORMUL SZ0 C21 H27 N3 O5 S1 RESIDUE SZ1 23 CONECT N 3 C1 HN HNA CONECT C1 4 N C2 C7 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C1 C6 H7 H7A CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 END HET SZ1 23 HETNAM SZ1 cycloheptanamine FORMUL SZ1 C7 H15 N1 RESIDUE SZ3 21 CONECT N 3 C1 HN HNA CONECT O 2 C4 HO CONECT C1 4 N C2 C6 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 O C3 C5 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 END HET SZ3 21 HETNAM SZ3 trans-4-aminocyclohexanol FORMUL SZ3 C6 H13 N1 O1 RESIDUE SZ4 21 CONECT N 3 C1 HN HNA CONECT O 2 C6 C7 CONECT C1 4 N C2 H1 H1A CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 O C5 C8 CONECT C7 4 O H7 H7A H7B CONECT C8 3 C2 C6 H8 CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 END HET SZ4 21 HETNAM SZ4 1-(3-methoxyphenyl)methanamine FORMUL SZ4 C8 H11 N1 O1 RESIDUE SZ6 62 CONECT C8 4 C2 H81C H82C H83C CONECT C2 3 C8 C1 C3 CONECT C1 3 C2 N6 H1 CONECT N6 2 C1 C5 CONECT C5 3 N6 CL7 N4 CONECT CL7 1 C5 CONECT N4 2 C5 C3 CONECT C3 3 C2 N4 C9 CONECT C9 3 C3 C14 C10 CONECT C14 3 C9 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 N15 CONECT N15 3 C12 C16 C17 CONECT C16 3 N15 O19 C18 CONECT O19 1 C16 CONECT C18 3 C16 C28 C32 CONECT C28 3 C18 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 O33 C31 CONECT O33 2 C30 H33 CONECT C31 3 C30 C32 H31 CONECT C32 3 C18 C31 O34 CONECT O34 2 C32 H34 CONECT C17 4 N15 C20 H171 H172 CONECT C20 3 C17 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C24 C22 C26 CONECT C26 4 C23 N27 H261 H262 CONECT N27 3 C26 C35 H27 CONECT C35 3 N27 O37 C36 CONECT O37 1 C35 CONECT C36 4 C35 F39 F38 H36 CONECT F39 1 C36 CONECT F38 1 C36 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H1 1 C1 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 O33 CONECT H31 1 C31 CONECT H34 1 O34 CONECT H25 1 C25 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H36 1 C36 END HET SZ6 62 HETNAM SZ6 N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-(4-{[(d HETNAM 2 SZ6 ifluoroacetyl)amino]methyl}benzyl)-2,4-dihydroxybenzami HETNAM 3 SZ6 de FORMUL SZ6 C28 H23 Cl1 F2 N4 O4 RESIDUE SZ8 25 CONECT C1 4 N1 C2 C7 H1 CONECT N1 3 C1 HN1 HN1A CONECT O1 2 C5 C6 CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 C4 CONECT O2 1 C5 CONECT C3 4 N2 H3 H3A H3B CONECT C4 4 N2 C5 C7 H4 CONECT C5 3 O1 O2 C4 CONECT C6 4 O1 H6 H6A H6B CONECT C7 4 C1 C4 H7 H7A CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 END HET SZ8 25 HETNAM SZ8 methyl (4R)-4-amino-1-methyl-L-prolinate FORMUL SZ8 C7 H14 N2 O2 RESIDUE SZ9 20 CONECT N 3 C5 HN HNA CONECT O 2 C2 C6 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 O C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 4 N C4 H5 H5A CONECT C6 3 O C4 C7 CONECT C7 4 C6 H7 H7A H7B CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET SZ9 20 HETNAM SZ9 1-(2,5-dimethylfuran-3-yl)methanamine FORMUL SZ9 C7 H11 N1 O1 RESIDUE SZH 54 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 C5 C8 CONECT C3 4 C4 C13 N15 H3 CONECT C4 3 C3 O19 O22 CONECT C5 4 C2 H5 H5A H5B CONECT C6 4 C12 H6 H6A H6B CONECT C7 4 C1 O23 H7 H7A CONECT C8 4 C2 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C12 H10 H10A CONECT C11 4 C12 O22 H11 H11A CONECT C12 4 C6 C10 C11 H12 CONECT C13 4 C3 F25 F26 F27 CONECT N14 3 N15 HN14 HN1A CONECT N15 3 C3 N14 HN15 CONECT O16 2 P28 HO16 CONECT O17 2 P28 HO17 CONECT O18 1 P29 CONECT O19 1 C4 CONECT O20 1 P28 CONECT O21 2 P29 HO21 CONECT O22 2 C4 C11 CONECT O23 2 C7 P29 CONECT O24 2 P28 P29 CONECT F25 1 C13 CONECT F26 1 C13 CONECT F27 1 C13 CONECT P28 4 O16 O17 O20 O24 CONECT P29 4 O18 O21 O23 O24 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT HN15 1 N15 CONECT HO16 1 O16 CONECT HO17 1 O17 CONECT HO21 1 O21 END HET SZH 54 HETNAM SZH (2S,6E)-8-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-2, HETNAM 2 SZH 6-dimethyloct-6-en-1-yl (2S)-3,3,3-trifluoro-2-hydrazin HETNAM 3 SZH opropanoate FORMUL SZH C13 H25 F3 N2 O9 P2 RESIDUE T 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H6 1 C6 END HET T 36 HETNAM T THYMIDINE-5'-MONOPHOSPHATE FORMUL T C10 H15 N2 O8 P1 RESIDUE T00 48 CONECT N1 3 C1 H1 H24 CONECT C1 4 N1 C2 C3 H2 CONECT C2 4 C1 O1 C10 H3 CONECT O1 2 C2 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H7 CONECT C6 3 C4 C8 H8 CONECT C7 3 C5 C9 H9 CONECT C8 3 C6 C9 H10 CONECT C9 3 C7 C8 H11 CONECT C10 4 C2 N2 H12 H13 CONECT N2 3 C10 C11 H14 CONECT C11 4 N2 C12 C13 H15 CONECT C12 3 C11 O2 O3 CONECT O2 1 C12 CONECT C13 4 C11 C14 H16 H17 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 H18 CONECT C16 3 C14 C18 H19 CONECT C17 3 C15 C19 H20 CONECT C18 3 C16 C19 H21 CONECT C19 3 C17 C18 H22 CONECT O3 2 C12 H23 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 O1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 N2 CONECT H15 1 C11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 O3 CONECT H24 1 N1 END HET T00 48 HETNAM T00 N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylala HETNAM 2 T00 nine FORMUL T00 C19 H24 N2 O3 RESIDUE T01 63 CONECT CAP 3 CAN CBH H1 CONECT CAN 3 CAP CBG H2 CONECT CBG 3 CAN FAM CAO CONECT FAM 1 CBG CONECT CAO 3 CBG CAQ H3 CONECT CAQ 3 CAO CBH H4 CONECT CBH 3 CAP CAQ CBF CONECT CBF 3 CBH OAF N CONECT OAF 1 CBF CONECT N 3 CBF CA H5 CONECT CA 4 N C CB H6 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H7 CONECT CB 4 CA CG H8 H9 CONECT CG 4 CB CD H10 H11 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD CBK H12 CONECT CBK 4 NE2 CBD CAV H13 CONECT CBD 3 CBK OAK OAD CONECT OAK 2 CBD H14 CONECT OAD 1 CBD CONECT CAV 4 CBK OAZ H15 H16 CONECT OAZ 2 CAV PBL CONECT PBL 4 OAZ OAL OAG NAY CONECT OAL 1 PBL CONECT OAG 2 PBL H17 CONECT NAY 3 PBL CBJ H18 CONECT CBJ 4 NAY CBC CAT H19 CONECT CBC 3 CBJ OAJ OAC CONECT OAJ 1 CBC CONECT OAC 2 CBC H20 CONECT CAT 4 CBJ CAR H21 H22 CONECT CAR 4 CAT CBA H23 H24 CONECT CBA 3 CAR OAH OAA CONECT OAH 1 CBA CONECT OAA 2 CBA H25 CONECT H1 1 CAP CONECT H2 1 CAN CONECT H3 1 CAO CONECT H4 1 CAQ CONECT H5 1 N CONECT H6 1 CA CONECT H7 1 O CONECT H8 1 CB CONECT H9 1 CB CONECT H10 1 CG CONECT H11 1 CG CONECT H12 1 NE2 CONECT H13 1 CBK CONECT H14 1 OAK CONECT H15 1 CAV CONECT H16 1 CAV CONECT H17 1 OAG CONECT H18 1 NAY CONECT H19 1 CBJ CONECT H20 1 OAC CONECT H21 1 CAT CONECT H22 1 CAT CONECT H23 1 CAR CONECT H24 1 CAR CONECT H25 1 OAA END HET T01 63 HETNAM T01 N-(4-fluorobenzoyl)-L-gamma-glutamyl-O-[(S)-{[(1S)-1,3- HETNAM 2 T01 dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine FORMUL T01 C20 H25 F1 N3 O13 P1 RESIDUE T03 22 CONECT F 1 C4 CONECT S 2 C7 C9 CONECT C1 3 C2 C6 C7 CONECT N1 3 C8 C9 H81 CONECT C2 3 C1 C3 H2 CONECT N2 2 N3 C8 CONECT C3 3 C2 C4 H3 CONECT N3 2 N2 C9 CONECT C4 3 F C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 S C1 H7 H7A CONECT C8 3 N1 N2 H8 CONECT C9 3 S N1 N3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H81 1 N1 END HET T03 22 HETNAM T03 3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole FORMUL T03 C9 H8 F1 N3 S1 RESIDUE T04 55 CONECT OE1 2 CD HE1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CAU CA H CONECT CAU 3 N OBC CAT CONECT OBC 1 CAU CONECT CAT 3 CAU CAQ CAS CONECT CAQ 3 CAT CAO HAQ CONECT CAS 3 CAT CAR FAS CONECT CAR 3 CAS CAP HAR CONECT CAP 3 CAR CAO HAP CONECT CAO 3 CAQ CAP CAN CONECT CAN 4 CAO NAY HAN1 HAN2 CONECT NAY 3 CAN CAA HAY CONECT CAA 3 NAY CAC CAB CONECT CAC 3 CAA CAE HAC CONECT CAE 3 CAC CAF HAE CONECT CAB 3 CAA CAG HAB CONECT CAG 3 CAB CAF HAG CONECT CAF 3 CAE CAG CAH CONECT CAH 3 CAF CAI HAH CONECT CAI 3 CAH SBG CAK CONECT SBG 2 CAI CAL CONECT CAL 3 SBG SBH NAX CONECT SBH 1 CAL CONECT NAX 3 CAL CAK HAX CONECT CAK 3 CAI NAX OBE CONECT FAS 1 CAS CONECT OBE 1 CAK CONECT CA 4 CB C N HA CONECT HE1 1 OE1 CONECT HG1 1 CG CONECT HB1 1 CB CONECT HG2 1 CG CONECT HB2 1 CB CONECT H 1 N CONECT HA 1 CA CONECT HAX 1 NAX CONECT HXT 1 OXT CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAY 1 NAY CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH END HET T04 55 HETNAM T04 2-[[2-fluoro-5-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thi HETNAM 2 T04 azolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]ca HETNAM 3 T04 rbonylamino]pentanedioic acid FORMUL T04 C23 H20 F1 N3 O6 S2 RESIDUE T05 60 CONECT C4 3 C3 C5 H1 CONECT C13 3 C12 C14 H2 CONECT C3 3 C4 C2 H3 CONECT C5 3 C4 C6 H4 CONECT C12 3 C13 C11 H5 CONECT C7 3 C2 C6 H6 CONECT C10 3 C9 C11 H7 CONECT C14 3 C13 C9 C15 CONECT C2 3 C3 C7 C1 CONECT C6 3 C5 C7 O8 CONECT C9 3 C10 C14 O8 CONECT C11 3 C12 C10 S18 CONECT C28 3 C29 N27 H8 CONECT C29 3 C28 C30 C35 CONECT C30 3 C29 N32 O31 CONECT C33 3 N32 N27 O34 CONECT C15 3 C14 O16 O17 CONECT C23 4 C24 C22 H9 H10 CONECT C24 4 C23 C25 H11 H12 CONECT C22 4 C23 N21 H13 H14 CONECT C26 4 C25 N21 H15 H16 CONECT C25 4 C24 C26 N27 H17 CONECT C1 4 C2 H18 H19 H20 CONECT C35 4 C29 H21 H22 H23 CONECT N32 3 C30 C33 H24 CONECT N27 3 C28 C33 C25 CONECT N21 3 C22 C26 S18 CONECT O31 1 C30 CONECT O34 1 C33 CONECT O16 2 C15 H25 CONECT O19 1 S18 CONECT O20 1 S18 CONECT O17 1 C15 CONECT O8 2 C6 C9 CONECT S18 4 C11 N21 O19 O20 CONECT H1 1 C4 CONECT H2 1 C13 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C12 CONECT H6 1 C7 CONECT H7 1 C10 CONECT H8 1 C28 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C25 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C35 CONECT H22 1 C35 CONECT H23 1 C35 CONECT H24 1 N32 CONECT H25 1 O16 END HET T05 60 HETNAM T05 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2 HETNAM 2 T05 H)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzo HETNAM 3 T05 ic acid FORMUL T05 C24 H25 N3 O7 S1 RESIDUE T07 24 CONECT S 2 C4 C9 CONECT C1 3 CL2 C5 C7 CONECT N1 3 C8 C9 HN1 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C5 CONECT N2 2 N4 C8 CONECT CL2 1 C1 CONECT C3 3 C2 C4 C6 CONECT N3 3 C8 HN3 HN3A CONECT C4 4 S C3 H4 H4A CONECT N4 2 N2 C9 CONECT C5 3 C1 C2 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C1 C6 H7 CONECT C8 3 N1 N2 N3 CONECT C9 3 S N1 N4 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET T07 24 HETNAM T07 5-[(2,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-ami HETNAM 2 T07 ne FORMUL T07 C9 H8 Cl2 N4 S1 RESIDUE T08 69 CONECT O05 2 C20 H1 CONECT C20 4 O05 C21 C19 H2 CONECT C21 4 C20 C24 C23 C22 CONECT C24 4 C21 H3 H4 H5 CONECT C23 4 C21 H6 H7 H8 CONECT C22 4 C21 H9 H10 H11 CONECT C19 4 C20 O04 H12 H13 CONECT O04 2 C19 C16 CONECT C16 3 O04 C17 C15 CONECT C17 3 C16 C18 H14 CONECT C18 3 C17 C13 H15 CONECT C15 3 C16 C25 C14 CONECT C25 4 C15 H16 H17 H18 CONECT C14 3 C15 C13 H19 CONECT C13 3 C18 C14 C10 CONECT C10 4 C13 C11 C12 C7 CONECT C11 4 C10 H20 H21 H22 CONECT C12 4 C10 H23 H24 H25 CONECT C7 3 C10 C6 C8 CONECT C6 3 C7 C5 H26 CONECT C5 3 C6 C5A C4 CONECT C5A 4 C5 H27 H28 H29 CONECT C8 3 C7 C9 H30 CONECT C9 3 C8 C4 H31 CONECT C4 3 C5 C9 O03 CONECT O03 2 C4 C3 CONECT C3 4 O03 C2 H32 H33 CONECT C2 4 C3 O02 C1 H34 CONECT O02 2 C2 H35 CONECT C1 4 C2 O01 H36 H37 CONECT O01 2 C1 H38 CONECT H1 1 O05 CONECT H2 1 C20 CONECT H3 1 C24 CONECT H4 1 C24 CONECT H5 1 C24 CONECT H6 1 C23 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C14 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C12 CONECT H26 1 C6 CONECT H27 1 C5A CONECT H28 1 C5A CONECT H29 1 C5A CONECT H30 1 C8 CONECT H31 1 C9 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H34 1 C2 CONECT H35 1 O02 CONECT H36 1 C1 CONECT H37 1 C1 CONECT H38 1 O01 END HET T08 69 HETNAM T08 (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy} HETNAM 2 T08 -3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1, HETNAM 3 T08 2-diol FORMUL T08 C26 H38 O5 RESIDUE T0I 32 CONECT C14 3 C15 N13 H14 CONECT C15 3 C14 N11 H15 CONECT N11 2 C15 C12 CONECT C12 3 N11 N13 H12 CONECT N13 3 C14 C12 C5 CONECT C5 3 N13 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 O4 C3 CONECT O4 2 C4 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O2 C1 CONECT O2 2 C2 H2 CONECT C1 3 C6 C2 CB CONECT CB 4 C1 CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT OXT 2 C HXT CONECT H14 1 C14 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H4 1 O4 CONECT H3 1 C3 CONECT H2 1 O2 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET T0I 32 HETNAM T0I (2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)pr HETNAM 2 T0I opanoic acid FORMUL T0I C12 H13 N3 O4 RESIDUE T0M 23 CONECT HG3 2 C2 S CONECT C2 4 HG3 C1 H21C H22C CONECT C1 4 C2 H11C H12C H13C CONECT S 2 HG3 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT C3 3 S C4 C8 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H3 CONECT C8 3 C3 C7 H4 CONECT C9 3 C4 O1 O2 CONECT O1 1 C9 CONECT O2 2 C9 H CONECT H 1 O2 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 END HET T0M 23 HETNAM T0M Thiomersal FORMUL T0M C9 H10 Hg1 O2 S1 RESIDUE T0T 49 CONECT P 4 O5' OP1 OP2 OP3 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C1' 4 C1 C2' O4' H1' CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 N15 CONECT N15 3 C14 HN15 HN1A CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P H21 CONECT OP2 1 P CONECT OP3 2 P H23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H21 1 OP1 CONECT H23 1 OP3 END HET T0T 49 HETNAM T0T (1R)-1-{4-[(E)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anh HETNAM 2 T0T ydro-2-deoxy-5-O-phosphonato-D-erythro-pentitol FORMUL T0T C19 H22 N1 O6 P1 RESIDUE T10 62 CONECT O1 2 C6 HO1 CONECT C6 4 O1 C7 HC61 HC62 CONECT C7 3 C6 O8 C9 CONECT O8 1 C7 CONECT C9 4 C7 C10 N17 HC9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N17 3 C9 C18 H17 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 N28 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N28 3 C20 C29 H28 CONECT C29 3 N28 O30 O31 CONECT O30 1 C29 CONECT O31 2 C29 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 3 C32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT HO1 1 O1 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 N17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 N28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 END HET T10 62 HETNAM T10 [1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL- HETNAM 2 T10 ETHYL]-CARBAMIC ACID BENZYL ESTER FORMUL T10 C27 H28 N2 O5 RESIDUE T11 31 CONECT F17 1 C14 CONECT C14 4 F17 F15 F16 C13 CONECT F15 1 C14 CONECT F16 1 C14 CONECT C13 4 C14 N19 N18 C1 CONECT N19 3 C13 N18 HN19 CONECT N18 3 C13 N19 HN18 CONECT C1 3 C13 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 C7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C7 4 C4 CA H71 H72 CONECT CA 4 C7 N C HA CONECT N 3 CA H HN2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN19 1 N19 CONECT HN18 1 N18 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT HXT 1 OXT END HET T11 31 HETNAM T11 4-[3-(TRIFLUOROMETHYL)DIAZIRIDIN-3-YL]-L-PHENYLALANINE FORMUL T11 C11 H12 F3 N3 O2 RESIDUE T12 56 CONECT O56 1 N54 CONECT N54 3 O56 O55 C13 CONECT O55 1 N54 CONECT C13 3 N54 C12 C14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C15 H10 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C51 CONECT C51 3 C15 O53 N50 CONECT O53 1 C51 CONECT N50 3 C51 C21 HN50 CONECT C21 3 N50 N22 N20 CONECT N22 2 C21 C3 CONECT C3 3 N22 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O23 C6 CONECT O23 2 C5 C24 CONECT C24 3 O23 O26 C25 CONECT O26 1 C24 CONECT C25 4 C24 C35 C31 C27 CONECT C35 4 C25 H351 H352 H353 CONECT C31 4 C25 H311 H312 H313 CONECT C27 4 C25 H271 H272 H273 CONECT C6 3 C5 C1 H6 CONECT C2 3 C3 C1 N20 CONECT C1 3 C6 C2 H1 CONECT N20 3 C21 C2 C39 CONECT C39 4 N20 C40 H391 H392 CONECT C40 4 C39 C43 H401 H402 CONECT C43 4 C40 O46 H431 H432 CONECT O46 2 C43 HO46 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H14 1 C14 CONECT HN50 1 N50 CONECT H4 1 C4 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HO46 1 O46 END HET T12 56 HETNAM T12 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIM HETNAM 2 T12 IDAZOL-5-YL PIVALATE FORMUL T12 C22 H24 N4 O6 RESIDUE T13 31 CONECT CAA 4 OAN HAA HAAA HAAB CONECT OAN 2 CAA CAV CONECT CAV 3 OAN CAP CAK CONECT CAP 3 CAV CAL FAD CONECT CAL 3 CAP CAO HAL CONECT FAD 1 CAP CONECT CAK 3 CAV CAJ HAK CONECT CAJ 3 CAK CAO HAJ CONECT CAO 3 CAL CAJ NAM CONECT NAM 3 CAO SAX HNAM CONECT SAX 4 NAM OAB OAC CAW CONECT OAB 1 SAX CONECT OAC 1 SAX CONECT CAW 3 SAX CAT CAU CONECT CAT 3 CAW FAH CAR CONECT FAH 1 CAT CONECT CAR 3 CAT FAF CAQ CONECT FAF 1 CAR CONECT CAQ 3 CAR FAE CAS CONECT FAE 1 CAQ CONECT CAS 3 CAQ FAG CAU CONECT FAG 1 CAS CONECT CAU 3 CAW CAS FAI CONECT FAI 1 CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HNAM 1 NAM END HET T13 31 HETNAM T13 2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benze HETNAM 2 T13 nesulfonamide FORMUL T13 C13 H7 F6 N1 O3 S1 RESIDUE T15 72 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 S8 H7 H7A CONECT S8 4 C7 N9 O37 O38 CONECT N9 3 S8 C19 HN9 CONECT C10 3 N11 O15 C19 CONECT N11 3 C10 C12 C17 CONECT C12 3 N11 C13 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C19 H14 CONECT O15 1 C10 CONECT C16 4 C12 H16 H16A H16B CONECT C17 4 N11 C18 H17 H17A CONECT C18 3 C17 N20 O36 CONECT C19 3 N9 C10 C14 CONECT N20 3 C18 C9 HN20 CONECT C22 3 N23 C26 C9 CONECT N23 3 C22 C24 C28 CONECT C24 3 N23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 C22 N25 C8 CONECT C28 4 N23 C29 H28 H28A CONECT C29 3 C28 N30 O35 CONECT N30 3 C29 C31 HN30 CONECT C31 4 N30 C32 C33 C34 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT C34 4 C31 H34 H34A H34B CONECT O35 1 C29 CONECT O36 1 C18 CONECT O37 1 S8 CONECT O38 1 S8 CONECT C8 4 C26 H8 H8A H8B CONECT C9 4 N20 C22 H9 H9A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN9 1 N9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN30 1 N30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 END HET T15 72 HETNAM T15 2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H HETNAM 2 T15 )-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1 HETNAM 3 T15 H-imidazol-5-yl}methyl)acetamide FORMUL T15 C26 H34 N6 O5 S1 RESIDUE T16 67 CONECT BR1 1 C1 CONECT BR2 1 C1 CONECT C1 4 BR1 BR2 C2 H1 CONECT C2 4 C1 C3 H21 H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 B N5 H4 CONECT B 3 C4 O1A O1B CONECT O1A 2 B HO1A CONECT O1B 2 B HO1B CONECT N5 3 C4 C6 HN5 CONECT O6 1 C6 CONECT C6 3 N5 O6 C7 CONECT C7 4 C6 C7A N8 H7 CONECT C7A 4 C7 C7B H7A1 H7A2 CONECT C7B 4 C7A C7C H7B1 H7B2 CONECT C7C 4 C7B N8 H7C1 H7C2 CONECT N8 3 C7 C7C C9 CONECT O9 1 C9 CONECT C9 3 N8 O9 C10 CONECT C10 4 C9 N12 C11 H10 CONECT N12 3 C10 C13 HN2 CONECT C11 4 C10 C21 H111 H112 CONECT C21 3 C11 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT O13 1 C13 CONECT C13 3 N12 O13 C14 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O17 H17 CONECT O17 1 C17 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H10 1 C10 CONECT HN2 1 N12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 END HET T16 67 HETNAM T16 BOROLOG2 FORMUL T16 C23 H32 B1 Br2 N3 O6 RESIDUE T17 129 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 O5 CONECT C3 4 C2 N6 C7 H4 CONECT C4 4 C2 C8 O9 H5 CONECT O5 2 C2 C10 CONECT N6 3 C3 C10 C28 CONECT C7 4 C3 C12 C13 H6 CONECT C8 4 C4 C14 H7 H8 CONECT O9 2 C4 C15 CONECT C10 3 O5 N6 O16 CONECT C12 4 C7 H9 H10 H11 CONECT C13 3 C7 O18 C19 CONECT C14 4 C8 H12 H13 H14 CONECT C15 3 O9 O20 C21 CONECT O16 1 C10 CONECT O18 1 C13 CONECT C19 4 C13 C23 C24 H15 CONECT O20 1 C15 CONECT C21 4 C15 C25 C26 H16 CONECT C23 4 C19 H17 H18 H19 CONECT C24 4 C19 C11 H20 H21 CONECT C25 4 C21 H22 H23 H24 CONECT C26 3 C21 O29 C30 CONECT C11 4 C24 O32 C33 C34 CONECT O29 1 C26 CONECT C30 4 C26 C34 C35 H25 CONECT O32 2 C11 C38 CONECT C33 4 C11 H26 H27 H28 CONECT C34 4 C11 C30 O39 H29 CONECT C35 4 C30 H30 H31 H32 CONECT C38 4 O32 H33 H34 H35 CONECT O39 2 C34 C42 CONECT C42 4 O39 C44 O45 H36 CONECT C44 4 C42 O48 C49 H37 CONECT O45 2 C42 C50 CONECT O48 2 C44 H38 CONECT C49 4 C44 N53 C54 H39 CONECT C50 4 O45 C54 C55 H40 CONECT N53 3 C49 C57 C58 CONECT C54 4 C49 C50 H42 H43 CONECT C55 4 C50 H44 H45 H46 CONECT C57 4 N53 H47 H48 H49 CONECT C58 4 N53 H50 H51 H52 CONECT C28 4 N6 C17 H53 H54 CONECT C17 4 C28 C83 H55 H56 CONECT C83 4 C17 N80 H57 H58 CONECT N80 3 C83 N81 C79 CONECT N81 2 N80 N82 CONECT N82 2 N81 C78 CONECT C78 3 N82 C79 C90 CONECT C79 3 N80 C78 H62 CONECT C93 3 C92 O93 N CONECT C92 4 C93 C91 H64 H65 CONECT O93 1 C93 CONECT C91 4 C92 C90 H66 H67 CONECT C90 4 C78 C91 H68 H69 CONECT O 1 C CONECT N 3 C93 CA H70 CONECT CA 4 N C H71 H72 CONECT C 3 O CA OXT CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C19 CONECT H16 1 C21 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C30 CONECT H26 1 C33 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C34 CONECT H30 1 C35 CONECT H31 1 C35 CONECT H32 1 C35 CONECT H33 1 C38 CONECT H34 1 C38 CONECT H35 1 C38 CONECT H36 1 C42 CONECT H37 1 C44 CONECT H38 1 O48 CONECT H39 1 C49 CONECT H40 1 C50 CONECT H42 1 C54 CONECT H43 1 C54 CONECT H44 1 C55 CONECT H45 1 C55 CONECT H46 1 C55 CONECT H47 1 C57 CONECT H48 1 C57 CONECT H49 1 C57 CONECT H50 1 C58 CONECT H51 1 C58 CONECT H52 1 C58 CONECT H53 1 C28 CONECT H54 1 C28 CONECT H55 1 C17 CONECT H56 1 C17 CONECT H57 1 C83 CONECT H58 1 C83 CONECT H62 1 C79 CONECT H64 1 C92 CONECT H65 1 C92 CONECT H66 1 C91 CONECT H67 1 C91 CONECT H68 1 C90 CONECT H69 1 C90 CONECT H70 1 N CONECT H71 1 CA CONECT H72 1 CA CONECT HXT 1 OXT END HET T17 129 HETNAM T17 {[4-(1-{3-[(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S HETNAM 2 T17 ,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahyd HETNAM 3 T17 ro-2H-pyran-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,1 HETNAM 4 T17 5-hexamethyl-2,6,8,14-tetraoxododecahydro-2H-oxacyclote HETNAM 5 T17 tradecino[4,3-d][1,3]oxazol-1(4H)-yl]propyl}-1H-1,2,3-t HETNAM 6 T17 riazol-4-yl)butanoyl]amino}acetic acid FORMUL T17 C42 H68 N6 O13 RESIDUE T18 57 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 N11 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 N10 CONECT C6 3 C4 C5 S7 CONECT S7 4 C6 C8 O16 O17 CONECT C8 3 S7 C9 H8 CONECT C9 3 C8 N10 C26 CONECT N10 3 C5 C9 HN10 CONECT N11 3 C2 S12 HN11 CONECT S12 4 N11 C13 O14 O15 CONECT C13 4 S12 H13 H13A H13B CONECT O14 1 S12 CONECT O15 1 S12 CONECT O16 1 S7 CONECT O17 1 S7 CONECT C18 3 C19 C21 F28 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C23 H20 CONECT C21 3 C18 C22 H21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C20 C22 N24 CONECT N24 3 C23 C25 C30 CONECT C25 3 N24 C26 O31 CONECT C26 3 C9 C25 C27 CONECT C27 3 C22 C26 O29 CONECT F28 1 C18 CONECT O29 2 C27 HO29 CONECT C30 4 N24 C32 H30 H30A CONECT O31 1 C25 CONECT C32 3 C30 C33 C37 CONECT C33 3 C32 C36 H33 CONECT C34 3 C35 C36 F38 CONECT C35 3 C34 C37 H35 CONECT C36 3 C33 C34 H36 CONECT C37 3 C32 C35 H37 CONECT F38 1 C34 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN10 1 N10 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H8 1 C8 END HET T18 57 HETNAM T18 N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-d HETNAM 2 T18 ihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7- HETNAM 3 T18 yl}methanesulfonamide FORMUL T18 C25 H19 F2 N3 O6 S2 RESIDUE T19 76 CONECT C13 3 O13 O14 N12 CONECT O13 1 C13 CONECT O14 2 C13 C15 CONECT C15 4 O14 C41 H151 H152 CONECT C41 3 C15 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT C32 3 C33 C31 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C31 H36 CONECT C31 3 C32 C36 C11 CONECT C11 4 C31 C10 C21 H11 CONECT C10 4 C11 C9 N12 H10 CONECT C9 3 C10 O9 N8 CONECT O9 1 C9 CONECT N12 3 C13 C10 HN2 CONECT C21 3 C11 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22 CONECT O6 1 C6 CONECT C6 3 O6 C7 N5 CONECT C7 3 C6 C7A N8 CONECT C7A 3 C7 C7B H7A CONECT C7B 3 C7A C7C H7B CONECT C7C 3 C7B N8 H7C CONECT N8 3 C9 C7 C7C CONECT N5 3 C6 C4 HN5 CONECT C4 4 N5 C3 B H4 CONECT C3 4 C4 C1 C2 H3 CONECT C1 4 C3 H11A H12 H13 CONECT C2 4 C3 H21 H22A H23A CONECT B 3 C4 O1B O1A CONECT O1B 2 B HOB CONECT O1A 2 B HOA CONECT H151 1 C15 CONECT H152 1 C15 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HN2 1 N12 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H7A 1 C7A CONECT H7B 1 C7B CONECT H7C 1 C7C CONECT HN5 1 N5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H23A 1 C2 CONECT HOB 1 O1B CONECT HOA 1 O1A END HET T19 76 HETNAM T19 PHENYLMETHYLENECARBOXY-(METHYLENEAMINO-FORMYL-DIPHENYLM HETNAM 2 T19 ETHYL)METHY-PRO-BOROVAL FORMUL T19 C32 H34 B1 N3 O6 RESIDUE T1A 29 CONECT AS 4 C1 C3 C5 C7 CONECT C1 4 AS C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT C3 4 AS C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 AS C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 AS C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET T1A 29 HETNAM T1A TETRAETHYLARSONIUM ION FORMUL T1A C8 H20 As1 1+ RESIDUE T1C 83 CONECT C94 4 C93 H941 H942 H943 CONECT C93 4 C94 C95 C96 N92 CONECT C95 4 C93 H951 H952 H953 CONECT C96 4 C93 H961 H962 H963 CONECT N92 3 C93 C92 H92 CONECT C92 4 N92 C91 H921 H922 CONECT C91 3 C92 O91 N9 CONECT O91 1 C91 CONECT N9 3 C91 C9 H9 CONECT C9 3 N9 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 N7 C61 CONECT N7 4 C7 C71 C72 H7 CONECT C71 4 N7 H711 H712 H713 CONECT C72 4 N7 H721 H722 H723 CONECT C61 3 C7 C6 C1A CONECT C6 4 C61 C51 H61C H62C CONECT C51 4 C6 C5 C1B H51 CONECT C5 4 C51 C41 H51C H52C CONECT C41 4 C5 C4 C1C H41 CONECT C4 4 C41 N4 C3 H4 CONECT N4 4 C4 C43 C42 H42 CONECT C43 4 N4 H431 H432 H433 CONECT C42 4 N4 H421 H422 H423 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 H3 CONECT C2 3 C3 C21 C1 CONECT C21 3 C2 O21 N21 CONECT O21 1 C21 CONECT N21 3 C21 H211 H212 CONECT C1 3 C2 O1 C1C CONECT O1 1 C1 CONECT C1C 4 C41 C1 O1C C12 CONECT O1C 2 C1C H1C CONECT C12 3 C1C O12 C1B CONECT O12 2 C12 H12 CONECT C1B 3 C51 C12 C11 CONECT C11 3 C1B O11 C1A CONECT O11 1 C11 CONECT C1A 3 C61 C11 C10 CONECT C10 3 C9 C1A O10 CONECT O10 2 C10 H10 CONECT H941 1 C94 CONECT H942 1 C94 CONECT H943 1 C94 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H953 1 C95 CONECT H961 1 C96 CONECT H962 1 C96 CONECT H963 1 C96 CONECT H92 1 N92 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H9 1 N9 CONECT H8 1 C8 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H723 1 C72 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51 1 C51 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41 1 C41 CONECT H4 1 C4 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H3 1 O3 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H1C 1 O1C CONECT H12 1 O12 CONECT H10 1 O10 CONECT H42 1 N4 CONECT H7 1 N7 END HET T1C 83 HETNAM T1C TIGECYCLINE FORMUL T1C C29 H41 N5 O8 2+ RESIDUE T1D 36 CONECT O 1 C CONECT C 3 O N C1 CONECT N 3 C S H CONECT S 4 N O1 O2 N1 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S C1 C2 CONECT C1 4 C N1 H1 H11A CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 O3 CONECT O3 2 C7 C8 CONECT C8 4 O3 H8C1 H8C2 H8C3 CONECT C9 3 C4 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H 1 N CONECT H1 1 C1 CONECT H11A 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET T1D 36 HETNAM T1D 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1 HETNAM 2 T1D ,1-DIOXIDE FORMUL T1D C15 H14 N2 O4 S1 RESIDUE T1G 95 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' PCA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PCB CONECT CAA 4 CBR HAA HAAA HAAB CONECT CAB 4 CBS HAB HABA HABB CONECT CAC 4 CBZ HAC HACA HACB CONECT CAD 4 CBZ HAD HADA HADB CONECT OAF 1 CBL CONECT OAG 1 CBM CONECT OAH 1 CBN CONECT OAI 1 PCA CONECT OAJ 1 PCB CONECT OAK 1 PCC CONECT OAL 2 CBR HOAL CONECT OAM 2 CBT HOAM CONECT OAO 1 PCA CONECT OAP 1 PCA CONECT OAQ 1 PCB CONECT OAR 1 PCC CONECT CAU 4 CAW NBD HAU HAUA CONECT CAV 4 CAX NBE HAV HAVA CONECT CAW 4 CAU SBK HAW HAWA CONECT CAX 4 CAV CBL HAX HAXA CONECT CAZ 4 OBG CBZ HAZ HAZA CONECT NBD 3 CAU CBL HNBD CONECT NBE 3 CAV CBM HNBE CONECT OBG 2 CAZ PCC CONECT OBJ 2 PCB PCC CONECT SBK 2 CAW CBN CONECT CBL 3 OAF CAX NBD CONECT CBM 3 OAG NBE CBT CONECT CBN 3 OAH SBK CBS CONECT CBR 4 CAA OAL CBS HBR CONECT CBS 4 CAB CBN CBR HBS CONECT CBT 4 OAM CBM CBZ HBT CONECT CBZ 4 CAC CAD CAZ CBT CONECT PCA 4 O3' OAI OAO OAP CONECT PCB 4 O5' OAJ OAQ OBJ CONECT PCC 4 OAK OAR OBG OBJ CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAL 1 OAL CONECT HOAM 1 OAM CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HNBD 1 NBD CONECT HNBE 1 NBE CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBT 1 CBT END HET T1G 95 HETNAM T1G (2S,3S)-3-HYDROXY-2-METHYLBUTANOYL-COA FORMUL T1G C26 H40 N7 O18 P3 S1 4- RESIDUE T1N 31 CONECT CAA 4 SAK HAA HAAA HAAB CONECT CAB 4 CAQ HAB HABA HABB CONECT OAC 2 CAL HOAC CONECT OAD 1 CAL CONECT CAE 3 CAG CAM HAE CONECT CAF 3 CAH CAN HAF CONECT CAG 3 CAE CAP HAG CONECT CAH 3 CAF CAO HAH CONECT CAI 3 CAM CAO HAI CONECT CAJ 3 CAN CAP HAJ CONECT SAK 2 CAA CAM CONECT CAL 3 OAC OAD CAQ CONECT CAM 3 CAE CAI SAK CONECT CAN 3 CAF CAJ CAQ CONECT CAO 3 CAH CAI CAP CONECT CAP 3 CAG CAJ CAO CONECT CAQ 4 CAB CAL CAN HAQ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAQ 1 CAQ END HET T1N 31 HETNAM T1N (2S)-2-[6-(methylsulfanyl)naphthalen-2-yl]propanoic aci HETNAM 2 T1N d FORMUL T1N C14 H14 O2 S1 RESIDUE T1P 50 CONECT O33 2 P H33 CONECT P 4 O33 O31 O32 O27 CONECT O31 2 P H31 CONECT O32 1 P CONECT O27 2 P C17 CONECT C17 4 O27 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C6 C9 CONECT C6 3 N5 O6 N7 CONECT O6 1 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C8 3 C9 N1 N7 CONECT N1 3 C2 C8 H1 CONECT N7 3 C6 C8 C10 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H33 1 O33 CONECT H31 1 O31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET T1P 50 HETNAM T1P 3-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 T1P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE HETNAM 3 T1P N PHOSPHATE FORMUL T1P C13 H21 N4 O11 P1 RESIDUE T1Q 55 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N22 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 N1 C5 H6 CONECT N7 3 C4 C8 C11 CONECT C8 3 N7 C9 O12 CONECT C9 3 C8 C10 C13 CONECT C10 3 C5 C9 H10 CONECT C11 4 N7 H11 H11A H11B CONECT O12 1 C8 CONECT C13 3 C9 C14 C18 CONECT C14 3 C13 C15 F20 CONECT C15 3 C14 C16 N21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 F19 CONECT F19 1 C18 CONECT F20 1 C14 CONECT N21 3 C15 S23 HN21 CONECT N22 3 C2 C29 HN22 CONECT S23 4 N21 C24 O25 O26 CONECT C24 4 S23 C27 H24 H24A CONECT O25 1 S23 CONECT O26 1 S23 CONECT C27 4 C24 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 N22 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 O32 H31 H31A CONECT O32 2 C31 HO32 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN21 1 N21 CONECT HN22 1 N22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO32 1 O32 END HET T1Q 55 HETNAM T1Q N-(2,4-difluoro-3-{2-[(3-hydroxypropyl)amino]-8-methyl- HETNAM 2 T1Q 7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl}phenyl)pro HETNAM 3 T1Q pane-1-sulfonamide FORMUL T1Q C20 H23 F2 N5 O4 S1 RESIDUE T22 46 CONECT O26 1 C25 CONECT C25 3 O26 N2 N15 CONECT N2 3 C25 C1 C3 CONECT C1 4 N2 H1 H1A H1B CONECT N15 3 C25 C16 C6 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C23 C21 CONECT C23 2 C22 N24 CONECT N24 1 C23 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C6 3 N15 C5 N7 CONECT C5 3 C6 C3 H5 CONECT C3 3 N2 C5 O4 CONECT O4 1 C3 CONECT N7 3 C6 C14 C8 CONECT C14 4 N7 C11 H14 H14A CONECT C11 4 C14 N13 C10 H11 CONECT N13 3 C11 HN13 HN1A CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 N7 C9 H8 H8A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H5 1 C5 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 END HET T22 46 HETNAM T22 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3 HETNAM 2 T22 ,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile FORMUL T22 C18 H21 N5 O2 RESIDUE T23 42 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H5A1 H5A2 H5A3 CONECT C2' 4 O2' C1' C3' H2' CONECT O2' 2 C2' C2M CONECT C2M 4 O2' H2M1 H2M2 H2M3 CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' C3M H3' CONECT C3M 4 C3' H3M1 H3M2 H3M3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5A1 1 C5M CONECT H5A2 1 C5M CONECT H5A3 1 C5M CONECT H2' 1 C2' CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M END HET T23 42 HETNAM T23 2'-O-METHYL-3'-METHYL-3'-DEOXY-ARABINOFURANOSYL-THYMINE HETNAM 2 T23 -5'-PHOSPHATE FORMUL T23 C12 H19 N2 O8 P1 RESIDUE T24 51 CONECT CAR 4 CAQ HAR1 HAR2 HAR3 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAN 4 CAO CAM HAN1 HAN2 CONECT CAM 4 CAN OAS CAL HAM CONECT OAS 2 CAM HOAS CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 4 CAI CAG HAH1 HAH2 CONECT CAG 4 CAH CAF HAG1 HAG2 CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT CAD 4 CAE CAC HAD1 HAD2 CONECT CAC 4 CAD CAB HAC1 HAC2 CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAA 3 CAB OAU OAT CONECT OAU 2 CAA HOAU CONECT OAT 1 CAA CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM 1 CAM CONECT HOAS 1 OAS CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HOAU 1 OAU END HET T24 51 HETNAM T24 (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic ac HETNAM 2 T24 id FORMUL T24 C18 H30 O3 RESIDUE T25 53 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 O3 C13 H12 CONECT O3 2 C12 C13 CONECT C13 4 C12 O3 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET T25 53 HETSYN T25 12R,13S-epoxy-9(Z)-octadecenoic acid HETNAM T25 (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid FORMUL T25 C18 H32 O3 RESIDUE T26 55 CONECT OE2 1 CD CONECT CD 3 OE2 OE1 CG CONECT OE1 2 CD HE1 CONECT CG 4 CD CB HG1C HG2C CONECT CB 4 CG CA HB1C HB2C CONECT C 3 OXT O CA CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CAU CA H CONECT CAU 3 N OBC CAT CONECT OBC 1 CAU CONECT CAT 3 CAU CAS CAQ CONECT CAS 3 CAT CAR HAS CONECT CAQ 3 CAT CAO HAQ CONECT CAR 3 CAS CAP NAY CONECT CAO 3 CAQ CAP HAO CONECT CAP 3 CAR CAO HAP CONECT CAA 3 CAN CAC CAB CONECT CAN 4 CAA NAY HAN1 HAN2 CONECT NAY 3 CAR CAN HAY CONECT CAC 3 CAA CAE HAC CONECT CAE 3 CAC CAF HAE CONECT CAB 3 CAA CAG HAB CONECT CAG 3 CAB CAF HAG CONECT CAF 3 CAE CAG CAH CONECT CAH 3 CAF CAI HAH CONECT CAI 3 CAH SBG CAK CONECT SBG 2 CAI CAL CONECT CAL 3 SBG SBH NAX CONECT SBH 1 CAL CONECT NAX 3 CAL CAK HAX CONECT CAK 3 CAI NAX OBE CONECT CA 4 CB C N HA CONECT OBE 1 CAK CONECT HE1 1 OE1 CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAY 1 NAY CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAX 1 NAX END HET T26 55 HETNAM T26 (2R)-2-[[3-[[4-[(Z)-(4-OXO-2-SULFANYLIDENE-1,3-THIAZOLI HETNAM 2 T26 DIN-5-YLIDENE)METHYL]PHENYL]METHYLAMINO]PHENYL]CARBONYL HETNAM 3 T26 AMINO]PENTANEDIOIC ACID FORMUL T26 C23 H21 N3 O6 S2 RESIDUE T27 46 CONECT C1 3 C6 C7 C2 CONECT N2 2 C9 C12 CONECT C3 3 C4 C2 C21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 N1 CONECT C7 4 C1 H7 H7A H7B CONECT C2 3 C1 C3 H2 CONECT C8 4 C5 H8 H8A H8B CONECT N1 3 C6 C11 HN1 CONECT C9 3 N2 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 N1 C10 N3 CONECT N3 2 C11 C12 CONECT C12 3 N2 N3 N4 CONECT N4 3 C12 C16 HN4 CONECT C13 3 C14 C18 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N4 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N5 1 C19 CONECT C19 2 C13 N5 CONECT C20 3 C21 C22 H20 CONECT C21 3 C3 C20 H21 CONECT N6 1 C22 CONECT C22 2 C20 N6 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN4 1 N4 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET T27 46 HETSYN T27 Rilipivirine HETNAM T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino HETNAM 2 T27 )pyrimidin-2-yl]amino}benzonitrile FORMUL T27 C22 H18 N6 RESIDUE T28 33 CONECT BR1 1 C12 CONECT C12 3 BR1 C6 C17 CONECT C6 3 C12 C2 H6 CONECT C2 3 C6 C5 C1 CONECT C5 3 C2 C11 N9 CONECT C11 3 C5 C17 H11 CONECT C17 3 C12 C11 H17 CONECT C1 3 C2 C4 C3 CONECT C4 3 C1 N9 C10 CONECT N9 3 C5 C4 H1 CONECT C3 3 C1 N8 C7 CONECT N8 2 C3 C15 CONECT C15 3 N8 N20 N19 CONECT N20 3 C15 H201 H202 CONECT N19 2 C15 C13 CONECT C13 3 N19 C7 H13 CONECT C7 3 C3 C13 C14 CONECT C14 4 C7 C16 H142 H141 CONECT C16 4 C14 C10 H162 H161 CONECT C10 4 C4 C16 H102 H101 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H1 1 N9 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H102 1 C10 CONECT H101 1 C10 END HET T28 33 HETNAM T28 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohept HETNAM 2 T28 a[1,2-b]indol-2-amine FORMUL T28 C15 H13 Br1 N4 RESIDUE T29 68 CONECT N1A 2 C1 HN1 CONECT N1B 3 C1 HN11 HN12 CONECT C1 3 N1A N1B S2 CONECT S2 2 C1 C3 CONECT C3 4 S2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 B N7 H6 CONECT B 3 C6 O1A O1B CONECT O1A 2 B HO1A CONECT O1B 2 B HO1B CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C9A N10 H9 CONECT C9A 4 C9 C9B H9A1 H9A2 CONECT C9B 4 C9A C9C H9B1 H9B2 CONECT C9C 4 C9B N10 H9C1 H9C2 CONECT N10 3 C9 C9C C11 CONECT C11 3 N10 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 C13 N14 H12 CONECT C13 4 C12 C21 H131 H132 CONECT C21 3 C13 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N14 3 C12 C15 HN4 CONECT C15 3 N14 O15 C16 CONECT O15 1 C15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT HN1 1 N1A CONECT HN11 1 N1B CONECT HN12 1 N1B CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HN7 1 N7 CONECT H9 1 C9 CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9B1 1 C9B CONECT H9B2 1 C9B CONECT H9C1 1 C9C CONECT H9C2 1 C9C CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN4 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET T29 68 HETNAM T29 TRI166 (BIFUNCTIONAL BORONATE INHIBITOR) FORMUL T29 C22 H34 B1 N5 O5 S1 RESIDUE T2A 50 CONECT N1 3 C6 N2 C9 CONECT C5 3 C6 N4 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 N8 C16 CONECT C10 3 C15 C9 C11 CONECT C13 3 C12 C14 H13 CONECT C15 3 C10 C14 H15 CONECT C20 3 C21 C19 O28 CONECT C21 3 C20 C22 O26 CONECT C22 3 C21 C23 O24 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 N17 CONECT N4 2 C5 C3 CONECT N8 2 C7 C9 CONECT C9 3 N1 C10 N8 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H14 CONECT C16 4 C7 H16 H16A H16B CONECT N17 3 C3 C18 HN17 CONECT C18 3 N17 C19 C23 CONECT C19 3 C20 C18 H19 CONECT C23 3 C22 C18 H23 CONECT O24 2 C22 C25 CONECT C25 4 O24 H25 H25A H25B CONECT O26 2 C21 C27 CONECT C27 4 O26 H27 H27A H27B CONECT O28 2 C20 C29 CONECT C29 4 O28 H29 H29A H29B CONECT H5 1 C5 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET T2A 50 HETNAM T2A 5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1 HETNAM 2 T2A -f][1,2,4]triazin-2-amine FORMUL T2A C21 H21 N5 O3 RESIDUE T2B 36 CONECT O4 2 C17 H1 CONECT C17 4 O4 C15 H2 H3 CONECT C15 4 C17 N1 C13 H4 CONECT N1 3 C15 H5 H6 CONECT C13 4 C15 C1 H8 H9 CONECT C1 3 C13 C11 C3 CONECT C11 3 C1 C9 H10 CONECT C9 3 C11 I3 C7 CONECT I3 1 C9 CONECT C7 3 C9 C5 O2 CONECT C5 3 C7 I1 C3 CONECT I1 1 C5 CONECT C3 3 C1 C5 H11 CONECT O2 2 C7 C2 CONECT C2 3 O2 C12 C4 CONECT C12 3 C2 C10 H12 CONECT C10 3 C12 C8 H13 CONECT C8 3 C10 O1 C6 CONECT O1 2 C8 H14 CONECT C6 3 C8 C4 H15 CONECT C4 3 C2 C6 H16 CONECT H1 1 O4 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C15 CONECT H5 1 N1 CONECT H6 1 N1 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C11 CONECT H11 1 C3 CONECT H12 1 C12 CONECT H13 1 C10 CONECT H14 1 O1 CONECT H15 1 C6 CONECT H16 1 C4 END HET T2B 36 HETNAM T2B 4-{4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy}p HETNAM 2 T2B henol FORMUL T2B C15 H15 I2 N1 O3 RESIDUE T2D 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 S8 C11 CONECT S8 4 N7 N9 O13 O14 CONECT N9 3 S8 C10 H9 CONECT C10 3 N9 C11 O12 CONECT C11 4 N7 C10 H111 H112 CONECT O12 1 C10 CONECT O13 1 S8 CONECT O14 1 S8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 N9 CONECT H111 1 C11 CONECT H112 1 C11 END HET T2D 22 HETNAM T2D 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE FORMUL T2D C8 H8 N2 O3 S1 RESIDUE T2M 25 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 N3 C11 CONECT N3 3 N2 C4 HN3 CONECT C4 3 N3 O5 O6 CONECT O5 1 C4 CONECT O6 2 C4 C7 CONECT C7 4 O6 C8 C9 C10 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C7 H101 H102 H103 CONECT C11 2 N2 N12 CONECT N12 1 C11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HN3 1 N3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET T2M 25 HETNAM T2M TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE FORMUL T2M C7 H13 N3 O2 RESIDUE T2P 50 CONECT O33 2 P H33 CONECT P 4 O33 O31 O32 O27 CONECT O31 2 P H31 CONECT O32 1 P CONECT O27 2 P C17 CONECT C17 4 O27 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C6 C9 CONECT C6 3 N5 O6 N7 CONECT O6 1 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C8 3 C9 N1 N7 CONECT N1 3 C2 C8 H1 CONECT N7 3 C6 C8 C10 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H33 1 O33 CONECT H31 1 O31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET T2P 50 HETNAM T2P 3-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 T2P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE HETNAM 3 T2P N PHOSPHATE FORMUL T2P C13 H21 N4 O11 P1 RESIDUE T2S 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 S1P S2P O5' CONECT S1P 1 P CONECT S2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 S2P CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET T2S 36 HETNAM T2S THYMIDINE-5'-DITHIOPHOSPHORATE FORMUL T2S C10 H15 N2 O6 P1 S2 RESIDUE T2T 80 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT C4 3 N3 C5 O4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 C6 C1' CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C5A CONECT O5' 2 P C5' CONECT C5' 4 O5' C4X H5' H5'' CONECT C4X 4 C5' O4X C3X H4X CONECT O4X 2 C4X C1X CONECT C1X 4 O4X N1B C2X H1X CONECT N1B 3 C1X C6B C2B CONECT C6B 3 N1B C5B H6B CONECT C2B 3 N1B O2B N3B CONECT O2B 1 C2B CONECT N3B 3 C2B C4B H3B CONECT C4B 3 N3B O4B C5B CONECT O4B 1 C4B CONECT C5B 3 C6B C4B CAB CONECT CAB 4 C5B HAB1 HAB2 HAB3 CONECT C2X 4 C1X C3X H2X1 H2X2 CONECT C3X 4 C4X C2X CH2 H3X CONECT CH2 4 C3X CP HH21 HH22 CONECT CP 4 CH2 C2P CX H1P CONECT C2P 4 CP H2P1 H2P2 H2P3 CONECT CX 3 CP OX N5X CONECT OX 1 CX CONECT N5X 3 CX C5X H5X CONECT C5X 4 N5X C4' H5X1 H5X2 CONECT C4' 4 C5X O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O2 1 C2 CONECT O4 1 C4 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CH3 CONECT CH3 4 O2' HH31 HH32 HH33 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4X 1 C4X CONECT H1X 1 C1X CONECT H6B 1 C6B CONECT H3B 1 N3B CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H2X1 1 C2X CONECT H2X2 1 C2X CONECT H3X 1 C3X CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT H1P 1 CP CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT H2P3 1 C2P CONECT H5X 1 N5X CONECT H5X1 1 C5X CONECT H5X2 1 C5X CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H2' 1 C2' CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET T2T 80 HETNAM T2T [(2S,3S,5R)-3-[(2S)-3-({[(2R,3S,4R,5R)-3-HYDROXY-4-METH HETNAM 2 T2T OXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL HETNAM 3 T2T )TETRAHYDROFURAN-2-YL]METHYL}AMINO)-2-METHYL-3-OXOPROPY HETNAM 4 T2T L]-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL) HETNAM 5 T2T TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL T2T C25 H36 N5 O13 P1 RESIDUE T3 35 CONECT C1 3 C3 C11 C13 CONECT C2 3 C4 C12 O2 CONECT C3 3 C1 C5 HC3 CONECT C4 3 C2 C6 HC4 CONECT C5 3 C3 C7 I1 CONECT C6 3 C4 C8 I2 CONECT C7 3 C5 C9 O2 CONECT C8 3 C6 C10 O1 CONECT C9 3 C7 C11 I3 CONECT C10 3 C8 C12 HC10 CONECT C11 3 C1 C9 HC11 CONECT C12 3 C2 C10 HC12 CONECT C13 4 C1 C15 H131 H132 CONECT C15 4 C13 C17 N1 HC15 CONECT C17 3 C15 O3 O4 CONECT I1 1 C5 CONECT I2 1 C6 CONECT I3 1 C9 CONECT N1 3 C15 HN11 HN12 CONECT O1 2 C8 HO1 CONECT O2 2 C2 C7 CONECT O3 2 C17 HO3 CONECT O4 1 C17 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC10 1 C10 CONECT HC11 1 C11 CONECT HC12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HC15 1 C15 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET T3 35 HETSYN T3 T3; THYROID HORMONE; LIOTHYRONINE HETNAM T3 3,5,3'TRIIODOTHYRONINE FORMUL T3 C15 H12 I3 N1 O4 RESIDUE T30 48 CONECT F21 1 C18 CONECT C18 3 F21 C14 C13 CONECT C14 3 C18 C9 H14 CONECT C9 3 C14 C3 H9 CONECT C13 3 C18 C8 H13 CONECT C8 3 C13 C3 H8 CONECT C3 3 C9 C8 C1 CONECT C1 4 C3 C4 C5 C2 CONECT C4 4 C1 C5 H4 H4A CONECT C5 4 C1 C4 H5 H5A CONECT C2 3 C1 N6 N7 CONECT N6 3 C2 C11 C10 CONECT C11 4 N6 C16 C17 H11 CONECT C16 4 C11 H16 H16A H16B CONECT C17 4 C11 H17 H17A H17B CONECT N7 2 C2 N12 CONECT N12 2 N7 C10 CONECT C10 3 N6 N12 C15 CONECT C15 3 C10 C19 C20 CONECT C19 3 C15 C22 H19 CONECT C22 3 C19 C24 H22 CONECT C20 3 C15 C23 H20 CONECT C23 3 C20 C24 H23 CONECT C24 3 C22 C23 O25 CONECT O25 2 C24 C26 CONECT C26 4 O25 F29 F27 F28 CONECT F29 1 C26 CONECT F27 1 C26 CONECT F28 1 C26 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H23 1 C23 END HET T30 48 HETNAM T30 3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[ HETNAM 2 T30 4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole FORMUL T30 C21 H19 F4 N3 O1 RESIDUE T31 34 CONECT O3P 1 P CONECT P 4 O3P S O1P O5' CONECT S 2 P HS CONECT O1P 2 P H1P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HS 1 S CONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET T31 34 HETNAM T31 THYMIDINE 5'-MONOTHIOPHOSPHATE FORMUL T31 C9 H13 N2 O8 P1 S1 RESIDUE T32 41 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' C' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' N1 C' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT C' 4 C4' C1' CM' H' CONECT CM' 4 C' HM'1 HM'2 HM'3 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H' 1 C' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' END HET T32 41 HETNAM T32 6'-ALPHA-METHYL CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE FORMUL T32 C12 H19 N2 O7 P1 RESIDUE T33 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 I3 C4 CONECT I3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C1' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 HN81 HN82 CONECT C9 3 C8 O9 O10 CONECT O9 1 C9 CONECT O10 2 C9 HO1 CONECT C1' 3 O4 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' I3' C4' CONECT I3' 1 C3' CONECT C4' 3 C3' O4' C5' CONECT O4' 2 C4' HO'4 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO1 1 O10 CONECT H2' 1 C2' CONECT HO'4 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET T33 35 HETNAM T33 3,3'-DEIODO-THYROXINE FORMUL T33 C15 H13 I2 N1 O4 RESIDUE T36 35 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H4 1 C4 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 END HET T36 35 HETNAM T36 SPLIT LINKAGE THYMIDINE 5'-MONOPHOSPHATE FORMUL T36 C10 H15 N2 O7 P1 RESIDUE T37 37 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' N3' C2' H3' CONECT N3' 3 C3' HN31 HN32 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C6 3 N1 C5 H6 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HN31 1 N3' CONECT HN32 1 N3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6 1 C6 END HET T37 37 HETNAM T37 3'-AMINO-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE FORMUL T37 C10 H16 N3 O7 P1 RESIDUE T38 47 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' OC' HA'1 HA'2 CONECT CB' 4 OC' CD' HB'1 HB'2 CONECT OC' 2 CA' CB' CONECT CD' 4 CB' HD'1 HD'2 HD'3 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET T38 47 HETNAM T38 2'-O-ETHOXYMETHYLENE THYMIDINE 5'-MONOPHOSPHATE FORMUL T38 C13 H21 N2 O10 P1 RESIDUE T39 47 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H7 CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HCA2 HCA1 CONECT CD' 4 OC' HCD1 HCD2 HCD3 CONECT CB' 4 CA' OC' HCB1 HCB2 CONECT OC' 2 CD' CB' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H7 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H6 1 C6 CONECT HCA2 1 CA' CONECT HCA1 1 CA' CONECT HCD1 1 CD' CONECT HCD2 1 CD' CONECT HCD3 1 CD' CONECT HCB1 1 CB' CONECT HCB2 1 CB' CONECT HOP3 1 OP3 END HET T39 47 HETNAM T39 2'-O-METHOXYETHYLENE THYMIDINE 5'-MONOPHOSPHATE FORMUL T39 C13 H21 N2 O10 P1 RESIDUE T3A 32 CONECT S1 4 O1 O2 O3 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT C1 4 S1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C4 HN1 CONECT C4 4 N1 C5 C6 C7 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 HO5 CONECT C6 4 C4 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 C4 O7 H71 H72 CONECT O7 2 C7 HO7 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO7 1 O7 END HET T3A 32 HETNAM T3A N-(TRIS(HYDROXYMETHYL)METHYL)-3-AMINOPROPANESULFONIC AC HETNAM 2 T3A ID FORMUL T3A C7 H17 N1 O6 S1 RESIDUE T3C 54 CONECT C01 4 N02 H011 H012 H013 CONECT N02 3 C01 C03 H02 CONECT C03 3 N02 N04 S30 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 C07 CONECT C06 4 C05 H061 H062 H063 CONECT C07 3 C05 C08 S30 CONECT C08 3 C07 N09 C27 CONECT N09 2 C08 C10 CONECT C10 3 N09 N11 N25 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 C13 C24 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 C24 CONECT N17 3 C16 C18 C23 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 H21 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 N17 C22 H231 H232 CONECT C24 3 C12 C16 H24 CONECT N25 2 C10 C26 CONECT C26 3 N25 C27 H26 CONECT C27 3 C08 C26 C28 CONECT C28 2 C27 N29 CONECT N29 1 C28 CONECT S30 2 C03 C07 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 N02 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H24 1 C24 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 N21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H26 1 C26 END HET T3C 54 HETNAM T3C 2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(m HETNAM 2 T3C ethylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile FORMUL T3C C21 H24 N8 S1 RESIDUE T3E 42 CONECT C7A 4 N6A H7A1 H7A2 H7A3 CONECT N6A 3 C7A C3A H6A CONECT C3A 3 N6A N2A S4A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C8A C5A CONECT C8A 4 C1A H8A1 H8A2 H8A3 CONECT C5A 3 C1A C4 S4A CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N7 N1 CONECT N7 3 C2 C1B H7 CONECT C1B 3 N7 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B S7B C4B CONECT S7B 4 C3B O8B N9B O1B CONECT O8B 1 S7B CONECT N9B 3 S7B H9B1 H9B2 CONECT O1B 1 S7B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C4 C6 C8 CONECT C8 2 C5 N9 CONECT N9 1 C8 CONECT S4A 2 C3A C5A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H6A 1 N6A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT H7 1 N7 CONECT H2B 1 C2B CONECT H6B 1 C6B CONECT H4B 1 C4B CONECT H9B1 1 N9B CONECT H9B2 1 N9B CONECT H5B 1 C5B CONECT H6 1 C6 END HET T3E 42 HETNAM T3E 3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-y HETNAM 2 T3E l]pyrimidin-2-yl]amino]benzenesulfonamide FORMUL T3E C16 H15 N7 O2 S2 RESIDUE T3F 62 CONECT O2B 2 PB HO2B CONECT PB 4 O2B O1B O3B O3A CONECT O1B 1 PB CONECT O3B 2 PB C1Q CONECT C1Q 4 O3B O5Q C2Q H1Q CONECT O5Q 2 C1Q C5Q CONECT C5Q 4 O5Q C6Q C4Q H5Q CONECT C6Q 4 C5Q H6Q H6QA H6QB CONECT C2Q 4 C1Q O2Q C3Q H2Q CONECT O2Q 2 C2Q HO2Q CONECT C3Q 4 C2Q N3Q C4Q H3Q CONECT N3Q 3 C3Q HN3Q HN3A CONECT C4Q 4 C5Q C3Q O4Q H4Q CONECT O4Q 2 C4Q HO4Q CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT HO2B 1 O2B CONECT H1Q 1 C1Q CONECT H5Q 1 C5Q CONECT H6Q 1 C6Q CONECT H6QA 1 C6Q CONECT H6QB 1 C6Q CONECT H2Q 1 C2Q CONECT HO2Q 1 O2Q CONECT H3Q 1 C3Q CONECT HN3Q 1 N3Q CONECT HN3A 1 N3Q CONECT H4Q 1 C4Q CONECT HO4Q 1 O4Q CONECT HO1A 1 O1A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M END HET T3F 62 HETSYN T3F thymidine-5'-diphosphate-alpha-D-3,6-dideoxy-3-aminogal HETSYN 2 T3F actose HETNAM T3F (3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl][ HETNAM 2 T3F hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyr HETNAM 3 T3F imidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen ph HETNAM 4 T3F osphate FORMUL T3F C16 H27 N3 O14 P2 RESIDUE T3M 47 CONECT O26 2 C24 H26 CONECT C24 3 O26 O25 C23 CONECT O25 1 C24 CONECT C23 3 C24 C22 C27 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C27 3 C23 C28 H27 CONECT C28 3 C27 C20 H28 CONECT C20 3 C21 C28 C19 CONECT C19 3 C20 N14 C17 CONECT N14 2 C19 C13 CONECT C17 3 C19 N18 N16 CONECT N18 3 C17 H181 H182 CONECT N16 2 C17 C15 CONECT C15 3 N16 C13 H15 CONECT C13 3 N14 C15 C12 CONECT C12 3 C13 C4 C11 CONECT C4 3 C12 C3 H4 CONECT C11 3 C12 C8 H11 CONECT C8 3 C11 O9 C5 CONECT O9 2 C8 C10 CONECT C10 4 O9 H101 H102 H103 CONECT C5 3 C8 O6 C3 CONECT O6 2 C5 C7 CONECT C7 4 O6 H71C H72C H73C CONECT C3 3 C4 C5 O2 CONECT O2 2 C3 C1 CONECT C1 4 O2 H11C H12C H13C CONECT H26 1 O26 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H15 1 C15 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 END HET T3M 47 HETNAM T3M 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzo HETNAM 2 T3M ic acid FORMUL T3M C20 H19 N3 O5 RESIDUE T3O 41 CONECT CAN 4 CAD CAP HAN1 HAN2 CONECT CAD 4 CAN CAI CAB HAD CONECT CAI 3 CAD CAL CAO CONECT CAL 4 CAI HAL1 HAL2 HAL3 CONECT CAO 3 CAI CAM HAO CONECT CAM 4 CAO CAP HAM1 HAM2 CONECT CAP 4 CAN CAM CAK HAP CONECT CAK 4 CAP CAF CAQ OAR CONECT CAF 4 CAK HAF1 HAF2 HAF3 CONECT CAQ 4 CAK HAQ1 HAQ2 HAQ3 CONECT OAR 2 CAK CAB CONECT CAB 4 CAD OAR CAA HAB CONECT CAA 3 CAB CAC CAE CONECT CAC 3 CAA CAH HAC CONECT CAH 3 CAC CAJ HAH CONECT CAJ 3 CAH OAS CAG CONECT OAS 2 CAJ HOAS CONECT CAG 3 CAJ CAE HAG CONECT CAE 3 CAA CAG HAE CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAD 1 CAD CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAL3 1 CAL CONECT HAO 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAP 1 CAP CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAH 1 CAH CONECT HOAS 1 OAS CONECT HAG 1 CAG CONECT HAE 1 CAE END HET T3O 41 HETNAM T3O 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7- HETNAM 2 T3O EN-2-YL]PHENOL FORMUL T3O C17 H22 O2 RESIDUE T3P 36 CONECT P 4 OP1 OP2 OP3 O3' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H51 1 C5M CONECT H52 1 C5M CONECT H53 1 C5M CONECT H6 1 C6 END HET T3P 36 HETSYN T3P ALPHA-ANOMERIC THYMIDINE-3'-PHOSPHATE HETNAM T3P THYMIDINE-3'-PHOSPHATE FORMUL T3P C10 H15 N2 O8 P1 RESIDUE T3Q 62 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB C1Q CONECT O4Q 2 C4Q HO4Q CONECT C4Q 4 O4Q C5Q C3Q H4Q CONECT C5Q 4 C4Q O5Q C6Q H5Q CONECT O5Q 2 C5Q C1Q CONECT C6Q 4 C5Q H6Q H6QA H6QB CONECT C3Q 4 C4Q N3Q C2Q H3Q CONECT N3Q 3 C3Q HN3Q HN3A CONECT C2Q 4 C3Q O2Q C1Q H2Q CONECT O2Q 2 C2Q HO2Q CONECT C1Q 4 O3B O5Q C2Q H1Q CONECT HN3 1 N3 CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT HO4Q 1 O4Q CONECT H4Q 1 C4Q CONECT H5Q 1 C5Q CONECT H6Q 1 C6Q CONECT H6QA 1 C6Q CONECT H6QB 1 C6Q CONECT H3Q 1 C3Q CONECT HN3Q 1 N3Q CONECT HN3A 1 N3Q CONECT H2Q 1 C2Q CONECT HO2Q 1 O2Q CONECT H1Q 1 C1Q END HET T3Q 62 HETSYN T3Q thymidine-5'-diphosphate-alpha-D-3,6-dideoxy-3-aminoglu HETSYN 2 T3Q cose HETNAM T3Q [(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl] HETNAM 2 T3Q [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopy HETNAM 3 T3Q rimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen p HETNAM 4 T3Q hosphate FORMUL T3Q C16 H27 N3 O14 P2 RESIDUE T3S 45 CONECT C21 4 C22 N26 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 N26 H25 H25A CONECT N26 3 C21 C25 C5' CONECT C5' 4 N26 C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT HN3 1 N3 END HET T3S 45 HETNAM T3S 5'-deoxy-5'-piperidin-1-ylthymidine FORMUL T3S C15 H23 N3 O4 RESIDUE T3Y 72 CONECT O3 2 S1 HO3 CONECT S1 4 O3 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 C24 C2 CONECT C24 3 C1 C23 H24 CONECT C23 3 C24 C22 C25 CONECT C22 4 C23 C21 H22 H22A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C25 C4 CONECT C25 3 C23 C3 O13 CONECT O13 2 C25 HO13 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C28 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 S2 C8 CONECT S2 4 C7 O4 O5 O6 CONECT O4 1 S2 CONECT O5 2 S2 HO5 CONECT O6 1 S2 CONECT C8 3 C7 C9 H8 CONECT C28 3 C5 O16 C9 CONECT O16 2 C28 HO16 CONECT C9 3 C8 C28 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 C12 C27 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 S3 C14 CONECT S3 4 C13 O7 O8 O9 CONECT O7 1 S3 CONECT O8 2 S3 HO8 CONECT O9 1 S3 CONECT C14 3 C13 C15 H14 CONECT C27 3 C11 O15 C15 CONECT O15 2 C27 HO15 CONECT C15 3 C14 C27 C16 CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 C26 CONECT C18 3 C17 C19 H18 CONECT C26 3 C17 O14 C21 CONECT O14 2 C26 HO14 CONECT C21 3 C22 C26 C20 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 S4 CONECT S4 4 C19 O11 O10 O12 CONECT O11 1 S4 CONECT O10 2 S4 HO10 CONECT O12 1 S4 CONECT HO3 1 O3 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H2 1 C2 CONECT HO13 1 O13 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT HO5 1 O5 CONECT H8 1 C8 CONECT HO16 1 O16 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT HO8 1 O8 CONECT H14 1 C14 CONECT HO15 1 O15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT HO14 1 O14 CONECT H20 1 C20 CONECT HO10 1 O10 END HET T3Y 72 HETSYN T3Y 5,11,17,23-tetra-sulphonato-calix[4]arene-25,26,27,28-t HETSYN 2 T3Y etrol HETNAM T3Y 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13 HETNAM 2 T3Y ~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26), HETNAM 3 T3Y 16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid FORMUL T3Y C28 H24 O16 S4 RESIDUE T41 40 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2'1 CONECT O2' 2 C2' C6' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HA CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT C6' 4 O2' H11 H12 H13 CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HA 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H11 1 C6' CONECT H12 1 C6' CONECT H13 1 C6' CONECT H2P 1 O2P CONECT H3P 1 O3P END HET T41 40 HETNAM T41 1-(2-O-METHYL-BETA-D-ARABINOFURANOSYL)THYMIDINE 5'-MONO HETNAM 2 T41 PHOSPHATE FORMUL T41 C11 H17 N2 O9 P1 RESIDUE T42 81 CONECT C10 3 O10 C11 N9 CONECT O10 1 C10 CONECT C11 4 C10 C12 N13 H11 CONECT C12 4 C11 C21 C31 H12 CONECT N13 3 C11 C14 HN3 CONECT C14 4 N13 O14 N41 H14 CONECT O14 2 C14 HO4 CONECT C21 3 C12 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C31 3 C12 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT N41 3 C14 C42 C46 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 O44 H431 H432 CONECT O44 2 C43 C45 CONECT C45 4 O44 C46 H451 H452 CONECT C46 4 N41 C45 H461 H462 CONECT O7 1 C7 CONECT C7 3 O7 C8 N6 CONECT C8 3 C7 C8A N9 CONECT C8A 3 C8 C8B HA8 CONECT C8B 3 C8A C8C HB8 CONECT C8C 3 C8B N9 HC8 CONECT N9 3 C10 C8 C8C CONECT C1 4 O2 H11A H12A H13 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22A CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 B N6 H5 CONECT B 3 C5 O1A O1B CONECT O1A 2 B HOA CONECT O1B 2 B HOB CONECT N6 3 C7 C5 HN6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN3 1 N13 CONECT H14 1 C14 CONECT HO4 1 O14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT HA8 1 C8A CONECT HB8 1 C8B CONECT HC8 1 C8C CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HOA 1 O1A CONECT HOB 1 O1B CONECT HN6 1 N6 END HET T42 81 HETNAM T42 MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID FORMUL T42 C30 H39 B1 N4 O7 RESIDUE T44 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 I3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 I5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 C9 N8 H8 CONECT C9 3 C8 O9 O10 CONECT C1' 3 C2' C6' O4 CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' I3' CONECT C4' 3 C3' C5' O4' CONECT C5' 3 C4' C6' I5' CONECT C6' 3 C1' C5' H6' CONECT N8 3 C8 HN81 HN82 CONECT O4 2 C4 C1' CONECT O4' 2 C4' HO4' CONECT O9 1 C9 CONECT O10 2 C9 HO1 CONECT I3 1 C3 CONECT I3' 1 C3' CONECT I5 1 C5 CONECT I5' 1 C5' CONECT H2 1 C2 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO4' 1 O4' CONECT HO1 1 O10 END HET T44 35 HETNAM T44 3,5,3',5'-TETRAIODO-L-THYRONINE FORMUL T44 C15 H11 I4 N1 O4 RESIDUE T45 14 CONECT O1 1 C3 CONECT C3 3 O1 O C2 CONECT O 2 C3 C4 CONECT C4 4 O H4C1 H4C2 H4C3 CONECT C2 3 C3 N3 C1 CONECT N3 2 C2 N2 CONECT N2 3 N3 N1 H2 CONECT N1 2 N2 C1 CONECT C1 3 C2 N1 H1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H1 1 C1 CONECT H2 1 N2 END HET T45 14 HETNAM T45 METHYL 2H-1,2,3-TRIAZOLE-4-CARBOXYLATE FORMUL T45 C4 H5 N3 O2 RESIDUE T46 59 CONECT C4 3 C5 C3 O4 CONECT C5 4 C4 C6 O5 H1 CONECT C6 4 C5 H2 H3 H4 CONECT C21 3 O21 N31 N11 CONECT O21 1 C21 CONECT N31 3 C21 C41 H5 CONECT C41 3 N31 O41 C51 CONECT O41 1 C41 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 H6 H7 H8 CONECT C61 3 C51 N11 H9 CONECT N11 3 C21 C61 C1, CONECT C1, 4 N11 C2, O4, H10 CONECT C2, 4 C1, C3, H11 H12 CONECT C3, 4 C2, O3, C4, H13 CONECT O3, 2 C3, H14 CONECT O4, 2 C1, C4, CONECT C4, 4 C3, O4, C5, H15 CONECT C5, 4 C4, O5, H16 H17 CONECT O5, 2 C5, P CONECT P 4 O5, O1P O2P OPP CONECT O1P 1 P CONECT O2P 2 P H18 CONECT OPP 2 P P2 CONECT P2 4 OPP O4P O3P O1 CONECT O4P 2 P2 H19 CONECT O3P 1 P2 CONECT O1 2 P2 C1 CONECT C1 4 O1 C2 O5 H20 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 H22 CONECT C3 4 C4 C2 O3 H23 CONECT O3 2 C3 H24 CONECT O4 1 C4 CONECT O5 2 C5 C1 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 N31 CONECT H6 1 C5A CONECT H7 1 C5A CONECT H8 1 C5A CONECT H9 1 C61 CONECT H10 1 C1, CONECT H11 1 C2, CONECT H12 1 C2, CONECT H13 1 C3, CONECT H14 1 O3, CONECT H15 1 C4, CONECT H16 1 C5, CONECT H17 1 C5, CONECT H18 1 O2P CONECT H19 1 O4P CONECT H20 1 C1 CONECT H21 1 C2 CONECT H22 1 O2 CONECT H23 1 C3 CONECT H24 1 O3 END HET T46 59 HETNAM T46 dTDP-4-keto-6-deoxyglucose FORMUL T46 C16 H24 N2 O15 P2 RESIDUE T48 39 CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' C H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' N1 C H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C 4 C4' C1' O H CONECT C6 3 N1 C5 H6 CONECT O 2 C HB CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H 1 C CONECT H6 1 C6 CONECT HB 1 O END HET T48 39 HETNAM T48 6'-ALPHA-HYDROXY CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE FORMUL T48 C11 H17 N2 O8 P1 RESIDUE T49 36 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' S H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' N1 S H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT S 2 C4' C1' CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 END HET T49 36 HETNAM T49 S4'-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE FORMUL T49 C10 H15 N2 O7 P1 S1 RESIDUE T4A 30 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 I3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 I5 CONECT C6 3 C1 C5 H61 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O8 O9 CONECT C1' 3 C6' C2' O4 CONECT C6' 3 C1' C5' H6'1 CONECT C5' 3 C6' C4' I5' CONECT C4' 3 C5' C3' O4' CONECT C3' 3 C4' C2' I3' CONECT C2' 3 C1' C3' H2'1 CONECT I3 1 C3 CONECT I5 1 C5 CONECT I5' 1 C5' CONECT I3' 1 C3' CONECT O8 1 C8 CONECT O9 2 C8 HO91 CONECT O4 2 C4 C1' CONECT O4' 2 C4' H4'O CONECT H21 1 C2 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6'1 1 C6' CONECT H2'1 1 C2' CONECT HO91 1 O9 CONECT H4'O 1 O4' END HET T4A 30 HETNAM T4A 3,3',5,5'-TETRAIODOTHYROACETIC ACID FORMUL T4A C14 H8 I4 O4 RESIDUE T4B 62 CONECT C1 3 C C5 H1 CONECT C2 3 C3 C14 C6 CONECT C3 3 C2 C11 H3 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C H8 CONECT C9 4 C10 O2 H91 H92 CONECT C10 3 C9 O O1 CONECT C11 3 C3 C12 O2 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C2 C13 H14 CONECT C15 4 C21 H151 H152 H153 CONECT C16 3 C19 C30 C17 CONECT C19 3 C16 C20 C18 CONECT C20 3 C19 C21 N CONECT C21 4 C15 C20 H211 H212 CONECT C22 3 C17 C28 H22 CONECT C24 3 C23 C25 H24 CONECT C27 3 C4 C18 C23 CONECT C30 3 C16 C29 H30 CONECT C 3 C1 C8 H CONECT C4 3 C27 C26 H4 CONECT C5 3 C1 C6 N CONECT C6 3 C2 C7 C5 CONECT O 2 C10 HO CONECT O1 1 C10 CONECT O2 2 C9 C11 CONECT C17 3 C16 C22 H17 CONECT N 3 C20 C5 N1 CONECT N1 2 N C18 CONECT C18 3 C19 C27 N1 CONECT C23 3 C24 C27 H23 CONECT C25 3 C24 C26 H25 CONECT C26 3 C4 C25 H26 CONECT C28 3 C22 C29 H28 CONECT C29 3 C30 C28 H29 CONECT HO 1 O CONECT H91 1 C9 CONECT H92 1 C9 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H1 1 C1 CONECT H 1 C CONECT H8 1 C8 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET T4B 62 HETNAM T4B ((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPHENYLY HETNAM 2 T4B L)OXY)ACETIC ACID FORMUL T4B C31 H26 N2 O3 RESIDUE T4E 32 CONECT N2 2 N1 C3 CONECT N1 2 N2 C6 CONECT C6 3 N1 C5 C7 CONECT C5 3 C6 N4 C13 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N3 CONECT C10 3 C11 C9 O1 CONECT C11 3 C10 C12 H1 CONECT C12 3 C11 C7 H2 CONECT C7 3 C6 C12 C8 CONECT C8 3 C7 C9 H3 CONECT C9 3 C10 C8 CL1 CONECT C16 3 C17 C15 H4 CONECT C17 3 C16 C18 H5 CONECT C18 3 C17 C13 H6 CONECT C13 3 C5 C18 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 C16 C14 H8 CONECT N3 3 C3 H9 H10 CONECT CL1 1 C9 CONECT O1 2 C10 H11 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C8 CONECT H4 1 C16 CONECT H5 1 C17 CONECT H6 1 C18 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H11 1 O1 END HET T4E 32 HETNAM T4E 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol FORMUL T4E C15 H11 Cl1 N4 O1 RESIDUE T4G 36 CONECT N2 2 N1 C3 CONECT N1 2 N2 C6 CONECT C6 3 N1 C5 C7 CONECT C5 3 C6 N4 C14 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N3 CONECT N5 2 C10 C9 CONECT C10 3 N5 C11 C12 CONECT C11 3 C10 C7 H1 CONECT C7 3 C6 C11 C8 CONECT C8 3 C7 C9 H2 CONECT C9 3 N5 C8 C13 CONECT C17 3 C18 C16 H3 CONECT C18 3 C17 C19 H4 CONECT C19 3 C18 C14 H5 CONECT C14 3 C5 C19 C15 CONECT C15 3 C14 C16 H6 CONECT C16 3 C17 C15 H7 CONECT N3 3 C3 H8 H9 CONECT C13 4 C9 H10 H11 H12 CONECT C12 4 C10 H13 H14 H15 CONECT H1 1 C11 CONECT H2 1 C8 CONECT H3 1 C17 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 N3 CONECT H9 1 N3 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C12 END HET T4G 36 HETNAM T4G 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-a HETNAM 2 T4G mine FORMUL T4G C16 H15 N5 RESIDUE T4K 85 CONECT N1L 2 C2L C6L CONECT C2L 3 N1L C2A C3L CONECT C2A 4 C2L H2A1 H2A2 H2A3 CONECT C3L 3 C2L O3L C4L CONECT O3L 2 C3L HO3L CONECT C4L 3 C3L C4A C5L CONECT C4A 3 C4L N4A H4A1 CONECT C5L 3 C4L C6L C5B CONECT C6L 3 N1L C5L H6L CONECT C5B 4 C5L OP4 H5B1 H5B2 CONECT OP4 2 C5B PL CONECT PL 4 OP4 OP1 OP2 OP3 CONECT OP1 1 PL CONECT OP2 2 PL HOP2 CONECT OP3 2 PL HOP3 CONECT C1G 4 C2G O5G O1G H1G CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G HO2G CONECT C3G 4 C2G O3G C4G H3G CONECT O3G 2 C3G HO3G CONECT C4G 4 C3G N4A C5G H4G CONECT N4A 2 C4A C4G CONECT C5G 4 C4G C6G O5G H5G CONECT C6G 4 C5G H6G1 H6G2 H6G3 CONECT O5G 2 C1G C5G CONECT P2 4 O3P O4P OPP O1G CONECT O3P 2 P2 HO3P CONECT O4P 1 P2 CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5 CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5 2 P C5 CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 O4 C2 N11 H1 CONECT N11 3 C1 C61 C21 CONECT C61 3 N11 C51 H61 CONECT C51 3 C61 C5A C41 CONECT C5A 4 C51 H5A1 H5A2 H5A3 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 HN31 CONECT C41 3 C51 N31 O41 CONECT O41 1 C41 CONECT O1G 2 C1G P2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3L 1 O3L CONECT H4A1 1 C4A CONECT H6L 1 C6L CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H1G 1 C1G CONECT H2G 1 C2G CONECT HO2G 1 O2G CONECT H3G 1 C3G CONECT HO3G 1 O3G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H6G1 1 C6G CONECT H6G2 1 C6G CONECT H6G3 1 C6G CONECT HO3P 1 O3P CONECT HO1P 1 O1P CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT H61 1 C61 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT HN31 1 N31 END HET T4K 85 HETNAM T4K (2R,3R,4S,5S,6R)-3,4-DIHYDROXY-5-[({3-HYDROXY-2-METHYL- HETNAM 2 T4K 5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)IMINO]-6-ME HETNAM 3 T4K THYLTETRAHYDRO-2H-PYRAN-2-YL [(2R,3S,5R)-3-HYDROXY-5-(5 HETNAM 4 T4K -METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHY HETNAM 5 T4K DROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE FORMUL T4K C24 H35 N4 O19 P3 RESIDUE T4P 50 CONECT O33 2 P H33 CONECT P 4 O33 O31 O32 O27 CONECT O31 2 P H31 CONECT O32 1 P CONECT O27 2 P C17 CONECT C17 4 O27 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C6 C9 CONECT C6 3 N5 O6 N7 CONECT O6 1 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C8 3 C9 N1 N7 CONECT N1 3 C2 C8 H1 CONECT N7 3 C6 C8 C10 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H33 1 O33 CONECT H31 1 O31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET T4P 50 HETNAM T4P 3-{2,6,8-TRIOXO-9-[(2R,3R,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 T4P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE HETNAM 3 T4P N PHOSPHATE FORMUL T4P C13 H21 N4 O11 P1 RESIDUE T4S 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 SE C5 CONECT SE 2 C4 HSE CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HSE 1 SE CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET T4S 36 HETNAM T4S 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 T4S -4-HYDROSELENO-5-METHYLPYRIMIDIN-2(1H)-ONE FORMUL T4S C10 H15 N2 O7 P1 Se1 RESIDUE T50 41 CONECT N1 3 C2 C8 C10 CONECT C2 3 N1 N3 C17 CONECT N3 2 C2 C9 CONECT C4 3 C5 C9 C4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 N3 C4 C8 CONECT C17 3 C2 C18 C22 CONECT C18 3 C17 C19 F1 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 F2 CONECT F1 1 C18 CONECT F2 1 C22 CONECT C10 4 N1 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 F3 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 F4 CONECT F3 1 C12 CONECT F4 1 C16 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET T50 41 HETNAM T50 1-(2,6-DIFLUOROBENZYL)-2-(2,6-DIFLUOROPHENYL)-4-METHYL- HETNAM 2 T50 1H-BENZIMIDAZOLE FORMUL T50 C21 H14 F4 N2 RESIDUE T55 32 CONECT CAD 4 CAE HAD1 HAD2 HAD3 CONECT CAE 4 CAD CAG CAF HAE CONECT CAG 4 CAE CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK C HAL1 HAL2 CONECT CAF 4 CAE HAF1 HAF2 HAF3 CONECT C 3 CAL O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAE 1 CAE CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF END HET T55 32 HETNAM T55 8-METHYLNONANOIC ACID FORMUL T55 C10 H20 O2 RESIDUE T57 88 CONECT OAA 2 CBJ H1 CONECT CBJ 3 OAA OAI CAZ CONECT OAI 1 CBJ CONECT CAZ 4 CBJ CBC H2 H3 CONECT CBC 4 CAZ CBU H4 H5 CONECT CBU 4 CBC CBM NBH H6 CONECT CBM 3 CBU OAL OAD CONECT OAL 2 CBM H7 CONECT OAD 1 CBM CONECT NBH 3 CBU PBV H8 CONECT PBV 4 NBH OAM OAH OBI CONECT OAM 1 PBV CONECT OAH 2 PBV H9 CONECT OBI 2 PBV CAX CONECT CAX 4 OBI CAV H10 H11 CONECT CAV 4 CAX CB H12 H13 CONECT CB 4 CAV CA H14 H15 CONECT CA 4 CB C N H16 CONECT C 3 CA OXT O CONECT OXT 2 C H17 CONECT O 1 C CONECT N 3 CA CBO H18 CONECT CBO 3 N OAF CBA CONECT OAF 1 CBO CONECT CBA 4 CBO CBD H19 H20 CONECT CBD 4 CBA CBT H21 H22 CONECT CBT 4 CBD CBL NBG H23 CONECT CBL 3 CBT OAK OAC CONECT OAK 2 CBL H24 CONECT OAC 1 CBL CONECT NBG 3 CBT CBN H25 CONECT CBN 3 NBG OAE CAY CONECT OAE 1 CBN CONECT CAY 4 CBN CAU H26 H27 CONECT CAU 4 CAY CAS H28 H29 CONECT CAS 4 CAU CAT H30 H31 CONECT CAT 4 CAS CAW H32 H33 CONECT CAW 4 CAT NBE H34 H35 CONECT NBE 3 CAW CBP H36 CONECT CBP 3 NBE OAG CBR CONECT OAG 1 CBP CONECT CBR 3 CBP CAQ CAR CONECT CAQ 3 CBR CAO H37 CONECT CAO 3 CAQ CBQ H38 CONECT CBQ 3 CAO FAN CAP CONECT FAN 1 CBQ CONECT CAP 3 CBQ CAR H39 CONECT CAR 3 CBR CAP H40 CONECT H1 1 OAA CONECT H2 1 CAZ CONECT H3 1 CAZ CONECT H4 1 CBC CONECT H5 1 CBC CONECT H6 1 CBU CONECT H7 1 OAL CONECT H8 1 NBH CONECT H9 1 OAH CONECT H10 1 CAX CONECT H11 1 CAX CONECT H12 1 CAV CONECT H13 1 CAV CONECT H14 1 CB CONECT H15 1 CB CONECT H16 1 CA CONECT H17 1 OXT CONECT H18 1 N CONECT H19 1 CBA CONECT H20 1 CBA CONECT H21 1 CBD CONECT H22 1 CBD CONECT H23 1 CBT CONECT H24 1 OAK CONECT H25 1 NBG CONECT H26 1 CAY CONECT H27 1 CAY CONECT H28 1 CAU CONECT H29 1 CAU CONECT H30 1 CAS CONECT H31 1 CAS CONECT H32 1 CAT CONECT H33 1 CAT CONECT H34 1 CAW CONECT H35 1 CAW CONECT H36 1 NBE CONECT H37 1 CAQ CONECT H38 1 CAO CONECT H39 1 CAP CONECT H40 1 CAR END HET T57 88 HETNAM T57 N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl HETNAM 2 T57 -5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phos HETNAM 3 T57 phoryl]oxy}-L-norvaline FORMUL T57 C28 H40 F1 N4 O14 P1 RESIDUE T5A 85 CONECT N1B 3 C6B C2B C1E CONECT C6B 3 N1B C5B HB6 CONECT C2B 3 N1B O2B N3B CONECT O2B 1 C2B CONECT N3B 3 C2B C4B HN3 CONECT C4B 3 N3B O4B C5B CONECT O4B 1 C4B CONECT C5B 3 C6B C4B C7B CONECT C7B 4 C5B HB71 HB72 HB73 CONECT C5E 4 C4E O5E HB51 HB52 CONECT C4E 4 C5E O4E C3E HB4 CONECT O4E 2 C4E C1E CONECT C1E 4 N1B O4E C2E HB1 CONECT C2E 4 C1E C3E HB21 HB22 CONECT C3E 4 C4E C2E O3E HB3 CONECT O3E 2 C3E HB'3 CONECT PA 4 O1A O2A O5E O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5E 2 C5E PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2X O3B CONECT O1B 1 PB CONECT O2X 2 PB HO2B CONECT O3B 2 PB PC CONECT PC 4 O3B O1C O2C O3C CONECT O1C 1 PC CONECT O2C 2 PC HO2C CONECT O3C 2 PC PD CONECT PD 4 O3C O1D O2D O3D CONECT O1D 2 PD HO1D CONECT O2D 1 PD CONECT O3D 2 PD PE CONECT PE 4 O3D O1E O2E O5F CONECT O1E 2 PE HO1E CONECT O2E 1 PE CONECT O5F 2 PE C5F CONECT C5F 4 O5F C4F HA51 HA52 CONECT C4F 4 C5F O4F C3F HA4 CONECT O4F 2 C4F C1F CONECT C1F 4 O4F C2F N9A HA1 CONECT C2F 4 C1F O2F C3F HC2 CONECT O2F 2 C2F HO2 CONECT C3F 4 C4F C2F O3F HC3 CONECT O3F 2 C3F HA3 CONECT N9A 3 C1F C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A HA2 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A HA61 HA62 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A HA8 CONECT HB6 1 C6B CONECT HN3 1 N3B CONECT HB71 1 C7B CONECT HB72 1 C7B CONECT HB73 1 C7B CONECT HB51 1 C5E CONECT HB52 1 C5E CONECT HB4 1 C4E CONECT HB1 1 C1E CONECT HB21 1 C2E CONECT HB22 1 C2E CONECT HB3 1 C3E CONECT HB'3 1 O3E CONECT HO1A 1 O1A CONECT HO2B 1 O2X CONECT HO2C 1 O2C CONECT HO1D 1 O1D CONECT HO1E 1 O1E CONECT HA51 1 C5F CONECT HA52 1 C5F CONECT HA4 1 C4F CONECT HA1 1 C1F CONECT HC2 1 C2F CONECT HO2 1 O2F CONECT HC3 1 C3F CONECT HA3 1 O3F CONECT HA2 1 C2A CONECT HA61 1 N6A CONECT HA62 1 N6A CONECT HA8 1 C8A END HET T5A 85 HETNAM T5A P1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE FORMUL T5A C20 H30 N7 O23 P5 RESIDUE T5C 89 CONECT O36 1 S35 CONECT S35 4 O36 O37 O38 C13 CONECT O37 2 S35 H37 CONECT O38 1 S35 CONECT C13 4 S35 C12 H131 H132 CONECT C12 4 C13 N1 H121 H122 CONECT N1 3 C12 C9 C2 CONECT C9 3 N1 C8 C4 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 S39 C5 CONECT S39 4 C6 O41 O40 O42 CONECT O41 1 S39 CONECT O40 2 S39 H40 CONECT O42 1 S39 CONECT C5 3 C6 C4 H5 CONECT C4 3 C9 C5 C3 CONECT C3 4 C4 C11 C10 C2 CONECT C11 4 C3 H111 H112 H113 CONECT C10 4 C3 H101 H102 H103 CONECT C2 3 N1 C3 C14 CONECT C14 3 C2 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C34 C18 CONECT C34 4 C17 H341 H342 H343 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C22 H201 CONECT C22 3 C20 C23 N21 CONECT C23 4 C22 C31 C30 C24 CONECT C31 4 C23 H311 H312 H313 CONECT C30 4 C23 H301 H302 H303 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 S47 C27 CONECT S47 4 C26 O48 O50 O49 CONECT O48 1 S47 CONECT O50 2 S47 H50 CONECT O49 1 S47 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 N21 CONECT N21 3 C22 C29 C32 CONECT C32 4 N21 C33 H321 H322 CONECT C33 4 C32 S43 H331 H332 CONECT S43 4 C33 O46 O44 O45 CONECT O46 1 S43 CONECT O44 1 S43 CONECT O45 2 S43 H45 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 O37 CONECT H40 1 O40 CONECT H45 1 O45 CONECT H50 1 O50 END HET T5C 89 HETSYN T5C TETRASULFOCYANINE HETNAM T5C 2-{(1E,3Z,5E,7E)-7-[3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHY HETNAM 2 T5C L)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE]-4-METHYLHEPTA-1,3,5- HETNAM 3 T5C TRIEN-1-YL}-3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-3H-IN HETNAM 4 T5C DOLIUM FORMUL T5C C32 H39 N2 O12 S4 1+ RESIDUE T5E 146 CONECT CAD 4 NCH HDA HDAA HDAB CONECT CAA 4 NCE HAA HAAA HAAB CONECT CAB 4 NCF HAB HABA HABB CONECT CAC 4 NCG HAC HACA HACB CONECT OAE 1 CBU CONECT OAF 1 CBV CONECT OAG 1 CBW CONECT OAH 1 CBX CONECT CAI 3 CBT CBY HAI CONECT CAJ 3 CBS CBZ HAJ CONECT CAK 4 CAM CAS HAK HAKA CONECT CAL 4 CAN CAT HAL HALA CONECT CAM 4 CAK CAU HAM HAMA CONECT CAN 4 CAL CAV HAN HANA CONECT CAO 4 CAQ CAW HAO HAOA CONECT CAP 4 CAR CAX HAP HAPA CONECT CAQ 4 CAO CBO HAQ HAQA CONECT CAR 4 CAP CBP HAR HARA CONECT CAS 4 CAK NBQ HAS HASA CONECT CAT 4 CAL NBR HAT HATA CONECT CAU 4 CAM NCI HAU HAUA CONECT CAV 4 CAN NCJ HAV HAVA CONECT CAW 4 CAO NCK HAW HAWA CONECT CAX 4 CAP NCL HAX HAXA CONECT CAY 4 CBG NCE HAY HAYA CONECT CAZ 4 CBH NCE HAZ HAZA CONECT CBA 4 CBI NCF HBA HBAA CONECT CBB 4 CBJ NCF HBB HBBA CONECT CBC 4 CBK NCG HBC HBCA CONECT CBD 4 CBL NCG HBD HBDA CONECT CBE 4 CBM NCH HBE HBEA CONECT CBF 4 CBN NCH HBF HBFA CONECT CBG 4 CAY NCI HBG HBGA CONECT CBH 4 CAZ NCI HBH HBHA CONECT CBI 4 CBA NCJ HBI HBIA CONECT CBJ 4 CBB NCJ HBJ HBJA CONECT CBK 4 CBC NCK HBK HBKA CONECT CBL 4 CBD NCK HBL HBLA CONECT CBM 4 CBE NCL HBM HBMA CONECT CBN 4 CBF NCL HBN HBNA CONECT CBO 4 CAQ NCM HBO HBOA CONECT CBP 4 CAR NCN HBP HBPA CONECT NBQ 3 CAS CBS HNBQ CONECT NBR 3 CAT CBT HNBR CONECT CBS 3 CAJ NBQ CCA CONECT CBT 3 CAI NBR CCB CONECT CBU 3 OAE CBY NCM CONECT CBV 3 OAF CBZ NCN CONECT CBW 3 OAG CCA NCM CONECT CBX 3 OAH CCB NCN CONECT CBY 3 CAI CBU CCC CONECT CBZ 3 CAJ CBV CCD CONECT CCA 3 CBS CBW CCC CONECT CCB 3 CBT CBX CCD CONECT CCC 3 CBY CCA CCD CONECT CCD 3 CBZ CCB CCC CONECT NCE 3 CAA CAY CAZ CONECT NCF 3 CAB CBA CBB CONECT NCG 3 CAC CBC CBD CONECT NCH 3 CAD CBE CBF CONECT NCI 3 CAU CBG CBH CONECT NCJ 3 CAV CBI CBJ CONECT NCK 3 CAW CBK CBL CONECT NCL 3 CAX CBM CBN CONECT NCM 3 CBO CBU CBW CONECT NCN 3 CBP CBV CBX CONECT HDA 1 CAD CONECT HDAA 1 CAD CONECT HDAB 1 CAD CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HNBQ 1 NBQ CONECT HNBR 1 NBR END HET T5E 146 HETSYN T5E BMSG-SH2 HETNAM T5E 2,7-bis[4-(4-methylpiperazin-1-yl)butyl]-4,9-bis{[4-(4- HETNAM 2 T5E methylpiperazin-1-yl)butyl]amino}benzo[lmn][3,8]phenant HETNAM 3 T5E hroline-1,3,6,8(2H,7H)-tetrone FORMUL T5E C50 H80 N12 O4 RESIDUE T5K 93 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 O03 C34 H4 CONECT O03 2 C02 C04 CONECT C04 4 O03 O05 C30 H5 CONECT O05 2 C04 P06 CONECT P06 4 O05 O07 O08 O09 CONECT O07 2 P06 H6 CONECT O08 1 P06 CONECT O09 2 P06 P10 CONECT P10 4 O09 O11 O12 O13 CONECT O11 2 P10 H7 CONECT O12 1 P10 CONECT O13 2 P10 C14 CONECT C14 4 O13 C15 H8 H9 CONECT C15 4 C14 O16 C19 H10 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 N21 H11 CONECT C18 4 C17 C19 H12 H13 CONECT C19 4 C15 C18 O20 H14 CONECT O20 2 C19 H15 CONECT N21 3 C17 C22 C28 CONECT C22 4 N21 C23 H16 H17 CONECT C23 4 C22 C24 C25 H18 CONECT C24 4 C23 H19 H20 H21 CONECT C25 3 C23 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 H22 CONECT C28 3 N21 N27 O29 CONECT O29 1 C28 CONECT C30 4 C04 O31 C32 H23 CONECT O31 2 C30 H24 CONECT C32 4 C30 O33 C34 H25 CONECT O33 2 C32 H26 CONECT C34 4 C02 C32 N35 H27 CONECT N35 2 C34 C36 CONECT C36 3 N35 C37 H28 CONECT C37 4 C36 C38 C49 H29 CONECT C38 4 C37 C39 C45 H30 CONECT C39 4 C38 O40 H31 H32 CONECT O40 2 C39 P41 CONECT P41 4 O40 O42 O43 O44 CONECT O42 2 P41 H33 CONECT O43 1 P41 CONECT O44 2 P41 H34 CONECT C45 4 C38 N46 H35 H36 CONECT N46 3 C45 C47 H37 CONECT C47 4 N46 C48 C49 H39 CONECT C48 4 C47 H40 H41 H42 CONECT C49 4 C37 C47 O50 H43 CONECT O50 2 C49 H44 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C04 CONECT H6 1 O07 CONECT H7 1 O11 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 O20 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 N27 CONECT H23 1 C30 CONECT H24 1 O31 CONECT H25 1 C32 CONECT H26 1 O33 CONECT H27 1 C34 CONECT H28 1 C36 CONECT H29 1 C37 CONECT H30 1 C38 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 O42 CONECT H34 1 O44 CONECT H35 1 C45 CONECT H36 1 C45 CONECT H37 1 N46 CONECT H39 1 C47 CONECT H40 1 C48 CONECT H41 1 C48 CONECT H42 1 C48 CONECT H43 1 C49 CONECT H44 1 O50 END HET T5K 93 HETNAM T5K (2R,3R,4S,5R,6R)-3,4-dihydroxy-5-[(E)-({(2S,3R,4R,5S)-3 HETNAM 2 T5K -hydroxy-2-methyl-5-[(phosphonooxy)methyl]piperidin-4-y HETNAM 3 T5K l}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl { HETNAM 4 T5K (2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxotetrahyd HETNAM 5 T5K ropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl dihydr HETNAM 6 T5K ogen diphosphate (non-preferred name) FORMUL T5K C24 H43 N4 O19 P3 RESIDUE T5M 43 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 C19 CONECT C3 4 C2 H31C H32C H33C CONECT C4 3 C2 C5 C21 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C17 CONECT C10 4 N9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 N9 C16 H171 H172 CONECT C18 3 C6 C20 H18 CONECT C20 3 C18 C21 H20 CONECT C19 4 C2 H191 H192 H193 CONECT C21 3 C4 C20 O22 CONECT O22 2 C21 H22 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H5 1 C5 CONECT H18 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H22 1 O22 END HET T5M 43 HETNAM T5M 2-TERT-BUTYL-4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)PH HETNAM 2 T5M ENOL FORMUL T5M C19 H21 N1 O2 RESIDUE T5O 37 CONECT P 4 OP3 OP2 O5' OP1 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 C7 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT OP3 2 P HOP3 CONECT C2' 4 C1' C3' H2' H2'A CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C7 4 O5 HC7 HC7A HC7B CONECT H6 1 C6 CONECT H1' 1 C1' CONECT HOP3 1 OP3 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HOP2 1 OP2 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HC7 1 C7 CONECT HC7A 1 C7 CONECT HC7B 1 C7 CONECT HN3 1 N3 CONECT OP1 1 P END HET T5O 37 HETSYN T5O 5-methoxy-2'-deoxyuridine-5'-phosphate HETNAM T5O 2'-deoxy-5-methoxyuridine 5'-(dihydrogen phosphate) FORMUL T5O C10 H15 N2 O9 P1 RESIDUE T5P 50 CONECT O33 2 P H33 CONECT P 4 O33 O31 O32 O27 CONECT O31 2 P H31 CONECT O32 1 P CONECT O27 2 P C17 CONECT C17 4 O27 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C6 C9 CONECT C6 3 N5 O6 N7 CONECT O6 1 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C8 3 C9 N1 N7 CONECT N1 3 C2 C8 H1 CONECT N7 3 C6 C8 C10 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H33 1 O33 CONECT H31 1 O31 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET T5P 50 HETNAM T5P 3-{2,6,8-TRIOXO-9-[(2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 T5P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE HETNAM 3 T5P N PHOSPHATE FORMUL T5P C13 H21 N4 O11 P1 RESIDUE T5S 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 SE CONECT SE 2 C5 CH3 CONECT CH3 4 SE HH3 HH3A HH3B CONECT C2' 4 C1' C3' H2' H2'A CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HH3 1 CH3 CONECT HH3A 1 CH3 CONECT HH3B 1 CH3 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET T5S 37 HETNAM T5S 2'-deoxy-5-(methylselanyl)uridine 5'-phosphate FORMUL T5S C10 H15 N2 O8 P1 Se1 RESIDUE T5X 70 CONECT O2A 2 PA HO2A CONECT PA 4 O2A O1A O3A O7 CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O3B O2B O1B CONECT O3B 2 PB HO3B CONECT O2B 1 PB CONECT O1B 2 PB HO1B CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C2 3 S1 CX2 N3 CONECT CX2 4 C2 CX3 CX1 OX2 CONECT CX3 4 CX2 CX4 OX3 HX3 CONECT CX4 4 CX3 CX5 OX4 HX4 CONECT CX5 4 CX4 OX5 HX51 HX52 CONECT OX5 2 CX5 PX CONECT PX 4 OX5 OX7 OX6 OX8 CONECT OX7 1 PX CONECT OX6 2 PX HOX6 CONECT OX8 2 PX HOX8 CONECT OX4 2 CX4 HOX4 CONECT OX3 2 CX3 HOX3 CONECT CX1 4 CX2 OX1 HX11 HX12 CONECT OX1 2 CX1 HOX1 CONECT OX2 2 CX2 HOX2 CONECT N3 3 C2 C4 C7, CONECT C4 3 C5 N3 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C7, 4 N3 C5, H7,1 H7,2 CONECT C5, 3 C7, C4, C6, CONECT C4, 3 C5, N4, N3, CONECT N4, 3 C4, H4,1 H4,2 CONECT N3, 2 C4, C2, CONECT C2, 3 N3, CM2 N1, CONECT CM2 4 C2, HM21 HM22 HM23 CONECT N1, 2 C2, C6, CONECT C6, 3 C5, N1, H6, CONECT HO2A 1 O2A CONECT HO3B 1 O3B CONECT HO1B 1 O1B CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HX3 1 CX3 CONECT HX4 1 CX4 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT HOX6 1 OX6 CONECT HOX8 1 OX8 CONECT HOX4 1 OX4 CONECT HOX3 1 OX3 CONECT HX11 1 CX1 CONECT HX12 1 CX1 CONECT HOX1 1 OX1 CONECT HOX2 1 OX2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7,1 1 C7, CONECT H7,2 1 C7, CONECT H4,1 1 N4, CONECT H4,2 1 N4, CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6, 1 C6, END HET T5X 70 HETSYN T5X D-XYLULOSE-5-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT HETNAM T5X 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[ HETNAM 2 T5X (R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl HETNAM 3 T5X -1,3-thiazol-3-ium-2-yl}-5-O-phosphono-D-xylitol FORMUL T5X C17 H30 N4 O15 P3 S1 1+ RESIDUE T62 36 CONECT N18 3 C17 H18A H18B CONECT C17 3 N18 N16 N19 CONECT N16 2 C17 N15 CONECT N19 2 C17 C20 CONECT C20 3 N19 C21 N15 CONECT C21 3 C20 C22 C12 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C14 H23 CONECT C14 3 C23 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C21 C13 N11 CONECT N11 2 C12 C10 CONECT N15 3 N16 C20 C10 CONECT C10 3 N11 N15 C9 CONECT C9 4 C10 C8 H91C H92C CONECT C8 3 C9 C3 C7 CONECT C3 3 C8 C2 H3 CONECT C7 3 C8 C5 H7 CONECT C5 3 C7 O6 C4 CONECT O6 2 C5 H6 CONECT C4 3 C5 C2 H4 CONECT C2 3 C3 C4 O1 CONECT O1 2 C2 H1 CONECT H18A 1 N18 CONECT H18B 1 N18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H6 1 O6 CONECT H4 1 C4 CONECT H1 1 O1 END HET T62 36 HETNAM T62 5-(2-amino-[1,2,4]triazolo[1,5-c]quinazolin-5-ylmethyl) HETNAM 2 T62 -benzene-1,3-diol FORMUL T62 C16 H13 N5 O2 RESIDUE T66 50 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' CB H5'1 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' H1'1 H1'2 CONECT N1 3 C8' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 HM51 HM52 HM53 CONECT CB 4 C5' CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ END HET T66 50 HETNAM T66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-THYMINE FORMUL T66 C15 H25 N5 O5 RESIDUE T68 40 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 C7 C8 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 C9 C13 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 N2 O7 CONECT O7 1 C7 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 3 N3 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 N3 C12 H13 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET T68 40 HETNAM T68 N-[(pyridin-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranos HETNAM 2 T68 ylamine FORMUL T68 C13 H17 N3 O7 RESIDUE T6A 54 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 C10 HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C10 3 N6 O10 N11 CONECT O10 1 C10 CONECT N11 3 C10 C12 HN1 CONECT C12 4 N11 C13 C14 H12 CONECT C13 3 C12 ODA ODB CONECT ODA 1 C13 CONECT ODB 2 C13 H13 CONECT C14 4 C12 O14 C15 H14 CONECT O14 2 C14 HO4 CONECT C15 4 C14 H151 H152 H153 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H2 1 C2 CONECT HN1 1 N11 CONECT H12 1 C12 CONECT H13 1 ODB CONECT H14 1 C14 CONECT HO4 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET T6A 54 HETSYN T6A N-(NEBULARIN-6-YLCARBAMOYL)-L-THREONINE-5'-MONOPHOSPHAT HETSYN 2 T6A E HETNAM T6A N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)CARBAMOYL]THREONINE HETNAM 2 T6A -5'-MONOPHOSPHATE FORMUL T6A C15 H21 N6 O11 P1 RESIDUE T6C 13 CONECT CL2 1 C2 CONECT C2 3 CL2 C1 C3 CONECT C1 3 C2 C6 O1 CONECT C6 3 C1 CL6 C5 CONECT CL6 1 C6 CONECT O1 2 C1 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 CL4 C5 CONECT CL4 1 C4 CONECT C5 3 C6 C4 H3 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C5 END HET T6C 13 HETNAM T6C 2,4,6-trichlorophenol FORMUL T6C C6 H3 Cl3 O1 RESIDUE T6E 44 CONECT C4 3 C5 N3 NBF CONECT C5 3 C4 C6 CBB CONECT C6 3 C5 N1 S CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT NBF 3 C4 HBF1 HBF2 CONECT C2 3 N1 N3 H2 CONECT CBB 3 C5 CAZ C8 CONECT CAZ 3 CBB CAO CAN CONECT CAO 3 CAZ CAM HAO CONECT CAM 3 CAO CAX HAM CONECT CAN 3 CAZ CAL HAN CONECT CAL 3 CAN CAX HAL CONECT CAX 3 CAM CAL NAT CONECT NAT 3 CAX CAV HAT CONECT CAV 3 NAT OAD NAU CONECT OAD 1 CAV CONECT NAU 3 CAV CAY HAU CONECT CAY 3 NAU CAP CAJ CONECT CAP 3 CAY CBA HAP CONECT CAJ 3 CAY CAH F1 CONECT CAH 3 CAJ CAK HAH CONECT CAK 3 CAH CBA HAK CONECT CBA 3 CAP CAK CBG CONECT CBG 4 CBA FAF FAG FAE CONECT FAF 1 CBG CONECT FAG 1 CBG CONECT FAE 1 CBG CONECT F1 1 CAJ CONECT S 2 C6 C8 CONECT C8 3 CBB S H8 CONECT HBF1 1 NBF CONECT HBF2 1 NBF CONECT H2 1 C2 CONECT H8 1 C8 CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAT 1 NAT CONECT HAU 1 NAU CONECT HAP 1 CAP CONECT HAH 1 CAH CONECT HAK 1 CAK END HET T6E 44 HETNAM T6E 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-f HETNAM 2 T6E luoro-5-(trifluoromethyl)phenyl]urea FORMUL T6E C20 H13 F4 N5 O1 S1 RESIDUE T6F 74 CONECT O2A 2 PA HO2A CONECT PA 4 O2A O1A O3A O7 CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O3B O2B O1B CONECT O3B 2 PB HO3B CONECT O2B 1 PB CONECT O1B 2 PB HO1B CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C2 3 S1 CF2 N3 CONECT CF2 4 C2 OF2 CF1 CF3 CONECT OF2 2 CF2 HOF2 CONECT CF1 4 CF2 OF1 HF11 HF12 CONECT OF1 2 CF1 HOF1 CONECT CF3 4 CF2 OF3 CF4 HF3 CONECT OF3 2 CF3 HOF3 CONECT CF4 4 CF3 OF4 CF5 HF4 CONECT OF4 2 CF4 HOF4 CONECT CF5 4 CF4 OF5 CF6 HF5 CONECT OF5 2 CF5 HOF5 CONECT CF6 4 CF5 OF6 HF61 HF62 CONECT OF6 2 CF6 PF CONECT PF 4 OF6 OF8 OF7 OF9 CONECT OF8 1 PF CONECT OF7 2 PF HOF7 CONECT OF9 2 PF HOF9 CONECT N3 3 C2 C4 C7, CONECT C4 3 C5 N3 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C7, 4 N3 C5, H7,1 H7,2 CONECT C5, 3 C7, C4, C6, CONECT C4, 3 C5, N4, N3, CONECT N4, 3 C4, H4,1 H4,2 CONECT N3, 2 C4, C2, CONECT C2, 3 N3, CM2 N1, CONECT CM2 4 C2, HM21 HM22 HM23 CONECT N1, 2 C2, C6, CONECT C6, 3 C5, N1, H6, CONECT HO2A 1 O2A CONECT HO3B 1 O3B CONECT HO1B 1 O1B CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HOF2 1 OF2 CONECT HF11 1 CF1 CONECT HF12 1 CF1 CONECT HOF1 1 OF1 CONECT HF3 1 CF3 CONECT HOF3 1 OF3 CONECT HF4 1 CF4 CONECT HOF4 1 OF4 CONECT HF5 1 CF5 CONECT HOF5 1 OF5 CONECT HF61 1 CF6 CONECT HF62 1 CF6 CONECT HOF7 1 OF7 CONECT HOF9 1 OF9 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7,1 1 C7, CONECT H7,2 1 C7, CONECT H4,1 1 N4, CONECT H4,2 1 N4, CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6, 1 C6, END HET T6F 74 HETSYN T6F D-FRUCTOSE-6-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT HETNAM T6F 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[ HETNAM 2 T6F (R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl HETNAM 3 T6F -1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol FORMUL T6F C18 H32 N4 O16 P3 S1 1+ RESIDUE T6K 61 CONECT C01 3 C02 C33 O35 CONECT C02 4 C01 C03 O04 H1 CONECT C03 4 C02 H2 H3 H4 CONECT O04 2 C02 C05 CONECT C05 4 O04 O06 C31 H5 CONECT O06 2 C05 P07 CONECT P07 4 O06 O08 O09 O10 CONECT O08 1 P07 CONECT O09 2 P07 H6 CONECT O10 2 P07 P11 CONECT P11 4 O10 O12 O13 O14 CONECT O12 1 P11 CONECT O13 2 P11 H7 CONECT O14 2 P11 C15 CONECT C15 4 O14 C16 H8 H9 CONECT C16 4 C15 O17 C20 H10 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 N22 H11 CONECT C19 4 C18 C20 H12 H13 CONECT C20 4 C16 C19 O21 H14 CONECT O21 2 C20 H15 CONECT N22 3 C18 C23 C29 CONECT C23 4 N22 C24 H16 H17 CONECT C24 4 C23 C25 C26 H18 CONECT C25 4 C24 H19 H20 H21 CONECT C26 3 C24 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H22 CONECT C29 3 N22 N28 O30 CONECT O30 1 C29 CONECT C31 4 C05 O32 C33 H23 CONECT O32 2 C31 H24 CONECT C33 4 C01 C31 O34 H25 CONECT O34 2 C33 H26 CONECT O35 1 C01 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 C03 CONECT H4 1 C03 CONECT H5 1 C05 CONECT H6 1 O09 CONECT H7 1 O13 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 O21 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 N28 CONECT H23 1 C31 CONECT H24 1 O32 CONECT H25 1 C33 CONECT H26 1 O34 END HET T6K 61 HETNAM T6K (2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxotetrahydro-2H HETNAM 2 T6K -pyran-2-yl {(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4- HETNAM 3 T6K dioxotetrahydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl} HETNAM 4 T6K methyl dihydrogen diphosphate FORMUL T6K C16 H26 N2 O15 P2 RESIDUE T6P 50 CONECT C1 4 C2 O1 O5 HC1 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C5 O6 HC62 HC61 CONECT O1 2 C1 C1P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1P 4 O1 C2P O5P HC1P CONECT C2P 4 C1P C3P O2P HC2P CONECT C3P 4 C2P C4P O3P HC3P CONECT C4P 4 C3P C5P O4P HC4P CONECT C5P 4 C4P C6P O5P HC5P CONECT C6P 4 C5P O6P H6P2 H6P1 CONECT O2P 2 C2P HO2P CONECT O3P 2 C3P HO3P CONECT O4P 2 C4P HO4P CONECT O5P 2 C1P C5P CONECT O6P 2 C6P P CONECT P 4 O6P O7P O8P O9P CONECT O7P 2 P H1 CONECT O8P 2 P H2 CONECT O9P 1 P CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC62 1 C6 CONECT HC61 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HC1P 1 C1P CONECT HC2P 1 C2P CONECT HC3P 1 C3P CONECT HC4P 1 C4P CONECT HC5P 1 C5P CONECT H6P2 1 C6P CONECT H6P1 1 C6P CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HO4P 1 O4P CONECT H1 1 O7P CONECT H2 1 O8P END HET T6P 50 HETSYN T6P 6-O-phosphono-alpha-D-glucopyranosyl alpha-D-glucopyran HETSYN 2 T6P oside HETNAM T6P Trehelose-6-phosphate FORMUL T6P C12 H23 O14 P1 RESIDUE T6Q 59 CONECT C01 4 N02 H011 H012 H013 CONECT N02 3 C01 C03 H02 CONECT C03 3 N02 N04 S33 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 C07 CONECT C06 4 C05 H061 H062 H063 CONECT C07 3 C05 C08 S33 CONECT C08 3 C07 N09 C30 CONECT N09 2 C08 C10 CONECT C10 3 N09 N11 N28 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 C13 C27 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 C27 CONECT N17 3 C16 C18 C26 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C25 CONECT C22 3 N21 C23 O24 CONECT C23 4 C22 H231 H232 H233 CONECT O24 1 C22 CONECT C25 4 N21 C26 H251 H252 CONECT C26 4 N17 C25 H261 H262 CONECT C27 3 C12 C16 H27 CONECT N28 2 C10 C29 CONECT C29 3 N28 C30 H29 CONECT C30 3 C08 C29 C31 CONECT C31 2 C30 N32 CONECT N32 1 C31 CONECT S33 2 C03 C07 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 N02 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H27 1 C27 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H29 1 C29 END HET T6Q 59 HETNAM T6Q 2-[[3-(4-ethanoyl-1,4-diazepan-1-yl)phenyl]amino]-4-[4- HETNAM 2 T6Q methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-ca HETNAM 3 T6Q rbonitrile FORMUL T6Q C23 H26 N8 O1 S1 RESIDUE T74 76 CONECT C38 4 O37 H38 H38A H38B CONECT O37 2 C38 C25 CONECT C25 4 O37 C26 C27 C24 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C24 4 C25 C23 H24 H24A CONECT C23 4 C24 N5 H23 H23A CONECT N5 3 C23 C9 N6 CONECT C9 3 N5 C8 N3 CONECT C8 3 C9 C7 C4 CONECT C7 3 C8 N28 N6 CONECT N28 3 C7 C29 HN28 CONECT C29 3 N28 C34 C30 CONECT C34 3 C29 C36 C33 CONECT C36 4 C34 H36 H36A H36B CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C29 C31 C35 CONECT C35 4 C30 H35 H35A H35B CONECT N6 2 N5 C7 CONECT C4 3 C8 N1 H4 CONECT N1 2 C4 C2 CONECT N3 2 C9 C2 CONECT C2 3 N1 N3 N10 CONECT N10 3 C2 C11 HN10 CONECT C11 3 N10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 N17 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT N17 3 C14 C22 C18 CONECT C22 4 N17 C21 H22 H22A CONECT C21 4 C22 N20 H21 H21A CONECT N20 3 C21 C19 HN20 CONECT C19 4 N20 C18 H19 H19A CONECT C18 4 N17 C19 H18 H18A CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN28 1 N28 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H4 1 C4 CONECT HN10 1 N10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN20 1 N20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 END HET T74 76 HETNAM T74 N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N HETNAM 2 T74 ~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidi HETNAM 3 T74 ne-3,6-diamine FORMUL T74 C29 H38 N8 O1 RESIDUE T75 50 CONECT O24 1 C22 CONECT C22 3 O24 C23 N19 CONECT C23 3 C22 C29 C25 CONECT C29 3 C23 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C23 C26 H25 CONECT N19 3 C22 C8 H19 CONECT C8 3 N19 C7 N9 CONECT C7 3 C8 C6 H7 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C11 C5 CONECT C5 3 C6 S4 C1 CONECT S4 2 C5 C3 CONECT C3 3 S4 C20 N2 CONECT C20 4 C3 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT N2 2 C3 C1 CONECT C1 3 C5 N2 C12 CONECT C12 3 C1 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C18 C13 CONECT C18 4 C14 H181 H182 H183 CONECT C13 3 C12 C14 H13 CONECT H19 1 N19 CONECT H29 1 C29 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET T75 50 HETSYN T75 N-{4-[2-ETHYL-4-(3-METHYLPHENYL)-1,3-THIAZOL-5-YL]PYRID HETSYN 2 T75 IN-2-YL}BENZAMIDE HETNAM T75 TAK-715 FORMUL T75 C24 H21 N3 O1 S1 RESIDUE T76 68 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL68 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 N8 H71 H72 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 O11 CONECT C10 4 C9 C18 N21 H10 CONECT O11 1 C9 CONECT O12 2 C2 C43 CONECT C18 4 C10 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C10 C20 C29 CONECT C29 3 N21 C30 O44 CONECT C30 4 C29 N31 C45 H30 CONECT N31 3 C30 C32 H31 CONECT C32 3 N31 O33 C34 CONECT O33 1 C32 CONECT C34 4 C32 C35 H341 H342 CONECT C35 4 C34 N38 H351 H352 CONECT N38 3 C35 C41 H38 CONECT C41 3 N38 O42 C43 CONECT O42 1 C41 CONECT C43 4 O12 C41 H431 H432 CONECT O44 1 C29 CONECT C45 4 C30 C47 C51 H45 CONECT C47 4 C45 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 C45 C50 H511 H512 CONECT CL68 1 C5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H30 1 C30 CONECT H31 1 N31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H38 1 N38 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H45 1 C45 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 END HET T76 68 HETNAM T76 (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OC HETNAM 2 T76 TAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZ HETNAM 3 T76 A-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE FORMUL T76 C25 H33 Cl1 N4 O5 RESIDUE T77 63 CONECT C34 4 N32 H1 H2 H3 CONECT N32 3 C34 C33 C31 CONECT C33 4 N32 H5 H6 H7 CONECT C31 4 N32 C30 H8 H9 CONECT C30 4 C31 O27 H10 H11 CONECT O27 2 C30 C24 CONECT C24 3 O27 C21 C20 CONECT C21 3 C24 C15 H12 CONECT C15 3 C21 C7 H13 CONECT C20 3 C24 C14 H14 CONECT C14 3 C20 C7 H15 CONECT C7 3 C15 C14 C3 CONECT C3 3 C7 N8 C1 CONECT N8 3 C3 C5 H16 CONECT C5 3 N8 N11 C2 CONECT N11 2 C5 C18 CONECT C18 3 N11 N13 H17 CONECT N13 2 C18 C6 CONECT C2 3 C5 C1 C6 CONECT C1 3 C3 C2 C4 CONECT C4 3 C1 C9 C10 CONECT C9 3 C4 C16 H18 CONECT C16 3 C9 C22 H19 CONECT C22 3 C16 C17 H20 CONECT C17 3 C22 C10 H21 CONECT C10 3 C4 C17 H22 CONECT C6 3 N13 C2 N12 CONECT N12 3 C6 C19 H23 CONECT C19 4 N12 C23 H24 H25 CONECT C23 4 C19 S25 S26 H26 CONECT S25 2 C23 C28 CONECT C28 4 S25 C29 H27 H28 CONECT C29 4 C28 S26 H29 H30 CONECT S26 2 C23 C29 CONECT H1 1 C34 CONECT H2 1 C34 CONECT H3 1 C34 CONECT H5 1 C33 CONECT H6 1 C33 CONECT H7 1 C33 CONECT H8 1 C31 CONECT H9 1 C31 CONECT H10 1 C30 CONECT H11 1 C30 CONECT H12 1 C21 CONECT H13 1 C15 CONECT H14 1 C20 CONECT H15 1 C14 CONECT H16 1 N8 CONECT H17 1 C18 CONECT H18 1 C9 CONECT H19 1 C16 CONECT H20 1 C22 CONECT H21 1 C17 CONECT H22 1 C10 CONECT H23 1 N12 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C23 CONECT H27 1 C28 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C29 END HET T77 63 HETNAM T77 6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan- HETNAM 2 T77 2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine FORMUL T77 C26 H29 N5 O1 S2 RESIDUE T7M 146 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT P1 4 O1 O11 O12 O13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 P4 CONECT P4 4 O4 O41 O42 O43 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C1 C5 O6 H6 CONECT O6 2 C6 HO6 CONECT C7 4 C8 O13 H7 H7A CONECT C8 4 C7 C9 O16 H8 CONECT C9 4 C8 O18 H9 H9A CONECT C10 3 C12 O16 O17 CONECT C11 3 O18 O19 C31 CONECT O11 1 P1 CONECT C12 4 C10 C13 H12 H12A CONECT O12 2 P1 HO12 CONECT C13 4 C12 C14 H13 H13A CONECT O13 2 P1 C7 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT O16 2 C8 C10 CONECT C17 4 C16 C18 H17 H17A CONECT O17 1 C10 CONECT C18 3 C17 C19 H18 CONECT O18 2 C9 C11 CONECT C19 3 C18 C20 H19 CONECT O19 1 C11 CONECT C20 4 C19 C21 H20 H20A CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C11 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT O41 2 P4 HO41 CONECT C42 4 C41 C43 H42 H42A CONECT O42 1 P4 CONECT C43 4 C42 C44 H43 H43A CONECT O43 2 P4 HO43 CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 H46 H46A H46B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT HO41 1 O41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT HO43 1 O43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 END HET T7M 146 HETSYN T7M Phosphatidylinositol-4-phosphate HETNAM T7M (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R HETNAM 2 T7M ,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl HETNAM 3 T7M ]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5 HETNAM 4 T7M ,8,11,14-tetraenoate FORMUL T7M C46 H82 O16 P2 RESIDUE T7Z 56 CONECT C01 4 N02 H011 H012 H013 CONECT N02 2 C01 C03 CONECT C03 3 N02 N04 S33 CONECT N04 3 C03 C05 H04 CONECT C05 3 N04 C06 C07 CONECT C06 4 C05 H061 H062 H063 CONECT C07 3 C05 C08 S33 CONECT C08 3 C07 N09 C30 CONECT N09 2 C08 C10 CONECT C10 3 N09 N11 N28 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 C13 C27 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 S15 C24 CONECT S15 4 C14 N16 O22 O23 CONECT N16 3 S15 C17 C21 CONECT C17 4 N16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 N16 C20 H211 H212 CONECT O22 1 S15 CONECT O23 1 S15 CONECT C24 3 C14 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 3 C24 C27 H26 CONECT C27 3 C12 C26 H27 CONECT N28 2 C10 C29 CONECT C29 3 N28 C30 H29 CONECT C30 3 C08 C29 C31 CONECT C31 2 C30 N32 CONECT N32 1 C31 CONECT S33 2 C03 C07 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H04 1 N04 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H27 1 C27 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 END HET T7Z 56 HETNAM T7Z 4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-me HETNAM 2 T7Z thyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5 HETNAM 3 T7Z -carbonitrile FORMUL T7Z C21 H23 N7 O3 S2 RESIDUE T80 94 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O5 H41 H42 CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 O8 H71 H72 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H121 H122 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 O17 H161 H162 CONECT O17 2 C16 C18 CONECT C18 3 O17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET T80 94 HETNAM T80 METHYLPENTA(OXYETHYL) HEPTADECANOATE FORMUL T80 C29 H58 O7 RESIDUE T87 70 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT C1 3 N1 N2 C2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 N CONECT C6 3 C5 C7 HC6 CONECT C7 3 C2 C6 HC7 CONECT N 3 C5 C HN CONECT C 4 N C8 H1C H2C CONECT N3 2 C8 C7A CONECT C8 3 C N3 N9 CONECT N9 3 C8 C3A C14 CONECT C3A 3 N9 C7A C10 CONECT C7A 3 N3 C3A C13 CONECT C10 3 C3A C11 H10C CONECT C11 3 C10 C12 H11C CONECT C12 3 C11 C13 C16 CONECT C13 3 C7A C12 H13C CONECT C14 4 N9 H141 H142 H143 CONECT C9 4 C15 C16 HC91 HC92 CONECT C15 4 C9 C16 H151 H152 CONECT C16 4 C12 C9 C15 C17 CONECT C17 3 C16 N4 C18 CONECT N4 2 C17 OH CONECT N5 2 C18 C22 CONECT C18 3 C17 N5 C19 CONECT C19 3 C18 C20 H19C CONECT C20 3 C19 C21 H20C CONECT C21 3 C20 C22 H21C CONECT C22 3 N5 C21 H22 CONECT OH 2 N4 C23 CONECT C23 4 OH C24 H231 H232 CONECT C24 3 C23 O2 O3 CONECT O2 1 C24 CONECT O3 2 C24 C26 CONECT C25 4 C26 H251 H252 H253 CONECT C26 4 O3 C25 H261 H262 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HN 1 N CONECT H1C 1 C CONECT H2C 1 C CONECT H10C 1 C10 CONECT H11C 1 C11 CONECT H13C 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19C 1 C19 CONECT H20C 1 C20 CONECT H21C 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 END HET T87 70 HETNAM T87 [(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL-1 HETNAM 2 T87 H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL-METHYLE HETNAM 3 T87 NEAMINOOXY]-ACETIC ACID ETHYL ESTER FORMUL T87 C29 H31 N7 O3 RESIDUE T8B 68 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 C17 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 C12 O5 CONECT C12 3 C11 O3 O4 CONECT O3 1 C12 CONECT O4 2 C12 C13 CONECT C13 4 O4 H8 H9 H10 CONECT O5 2 C11 C14 CONECT C14 3 O5 O6 C15 CONECT O6 1 C14 CONECT C15 3 C9 C14 C16 CONECT C16 3 C15 O7 C17 CONECT O7 2 C16 H11 CONECT C17 3 C7 C16 C18 CONECT C18 3 C17 O8 C20 CONECT O8 2 C18 C19 CONECT C19 4 O8 H12 H13 H14 CONECT C20 3 C5 C18 C21 CONECT C21 3 C20 O9 C23 CONECT O9 2 C21 C22 CONECT C22 4 O9 H15 H16 H17 CONECT C23 3 C3 C21 C24 CONECT C24 3 C23 O10 C25 CONECT O10 1 C24 CONECT C25 3 C24 C26 H18 CONECT C26 3 C25 O11 C27 CONECT O11 2 C26 H19 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H20 CONECT C29 3 C28 C30 H21 CONECT C30 3 C29 C31 H22 CONECT C31 3 C30 C32 H23 CONECT C32 3 C27 C31 O12 CONECT O12 2 C32 H24 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 O7 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C25 CONECT H19 1 O11 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C30 CONECT H23 1 C31 CONECT H24 1 O12 END HET T8B 68 HETSYN T8B {12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2 HETSYN 2 T8B -enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-na HETSYN 3 T8B phtho[2,3-g]isochromen-8-yl}acetic acid HETNAM T8B Thermorubin FORMUL T8B C32 H24 O12 RESIDUE T8N 21 CONECT OG1 1 CGC CONECT CGC 3 OG1 OG2 CG CONECT OG2 2 CGC C16 CONECT C16 4 OG2 H16 H16A H16B CONECT CG 4 CGC CB HG HGA CONECT CB 3 CG C2C CA CONECT C2C 3 CB OB2 OB1 CONECT OB2 2 C2C HOB2 CONECT OB1 1 C2C CONECT CA 3 CB C1C HA CONECT C1C 3 CA OA1 OA2 CONECT OA1 1 C1C CONECT OA2 2 C1C HOA2 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HG 1 CG CONECT HGA 1 CG CONECT HOB2 1 OB2 CONECT HA 1 CA CONECT HOA2 1 OA2 END HET T8N 21 HETNAM T8N (2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid FORMUL T8N C7 H8 O6 RESIDUE T8T 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 S1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT S1A 2 PA HS1A CONECT O1B 1 PB CONECT O1G 2 PG HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2G 2 PG HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB PG CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HS1A 1 S1A CONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO2B 1 O2B CONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET T8T 47 HETNAM T8T 2'-deoxyguanosine-5'-O-(1-thiotriphosphate) FORMUL T8T C10 H16 N5 O12 P3 S1 RESIDUE T8X 177 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C41 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C40 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 H5 CONECT C5 4 C4 O5 C6 H6 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6A HO6 CONECT O6 2 C6 HAL CONECT C7 4 C8 HALA HAM HCUB CONECT C8 4 C7 C9 H103 H104 CONECT C9 4 C8 C10 HAN HANA CONECT C10 4 C9 C11 HAO HAOA CONECT C11 4 C10 C12 HAP HAPA CONECT C12 4 C11 C13 HAQ HAQA CONECT C13 4 C12 C14 HAR HARA CONECT C14 4 C13 C15 HAS HASA CONECT C15 4 C14 C16 HAT HATA CONECT C16 4 C15 C17 HAU HAUA CONECT C17 4 C16 C18 HAV HAVA CONECT C18 4 C17 C19 HAW HAWA CONECT C19 4 C18 C20 HAX HAXA CONECT C20 4 C19 C21 HAY HAYA CONECT C21 4 C20 C22 HAZ HAZA CONECT C22 3 O2 C21 O7 CONECT O7 1 C22 CONECT C23 4 C24 C49 HBC HBCA CONECT C24 4 C23 C25 HBD HBDA CONECT C25 4 C24 C26 HBE HBEA CONECT C26 4 C25 C27 HBF HBFA CONECT C27 4 C26 C28 HBG HBGA CONECT C28 4 C27 C29 HBH HBHA CONECT C29 4 C28 C30 HBI HBIA CONECT C30 4 C29 C31 HBJ HBJA CONECT C31 4 C30 C32 HBK HBKA CONECT C32 4 C31 C33 HBL HBLA CONECT C33 4 C32 C34 C54 HBM CONECT C34 4 C33 C35 HBN HBNA CONECT C35 4 C34 C36 C53 HBO CONECT C36 4 C35 C37 HBP HBPA CONECT C37 4 C36 C38 C48 HBQ CONECT C38 3 C37 C39 HCUA CONECT C39 3 C38 C40 C47 CONECT C40 3 O3 C39 O8 CONECT O8 1 C40 CONECT O9 2 C42 S1 CONECT O10 2 C43 HBR CONECT O11 2 C44 HBRA CONECT O12 2 C41 C45 CONECT O13 2 C46 HOBX CONECT C41 4 O1 O12 C42 HOBY CONECT C42 4 O9 C41 C43 HOCA CONECT C43 4 O10 C42 C44 HCB CONECT C44 4 O11 C43 C45 HCC CONECT C45 4 O12 C44 C46 HCD CONECT C46 4 O13 C45 HCE HCF CONECT C47 4 C39 HCG HCGA HCH CONECT C48 4 C37 HCHA HCHB HCI CONECT C49 4 C23 C50 HCIA HCIB CONECT C50 4 C49 C51 HCJ HCJA CONECT C51 4 C50 C52 HCK HCKA CONECT C52 4 C51 C55 HCL HCLA CONECT S1 4 O9 O14 O15 O16 CONECT O14 2 S1 HCM CONECT O15 1 S1 CONECT O16 1 S1 CONECT C53 4 C35 HCMA HOCO HCR CONECT C54 4 C33 HCRA HCRB HCS CONECT C55 4 C52 C56 HCSA HCSB CONECT C56 4 C55 HCT HCTA HCU CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 O4 CONECT H6 1 C5 CONECT H6A 1 C6 CONECT HO6 1 C6 CONECT HAL 1 O6 CONECT HALA 1 C7 CONECT HAM 1 C7 CONECT HAN 1 C9 CONECT HANA 1 C9 CONECT HAO 1 C10 CONECT HAOA 1 C10 CONECT HAP 1 C11 CONECT HAPA 1 C11 CONECT HAQ 1 C12 CONECT HAQA 1 C12 CONECT HAR 1 C13 CONECT HARA 1 C13 CONECT HAS 1 C14 CONECT HASA 1 C14 CONECT HAT 1 C15 CONECT HATA 1 C15 CONECT HAU 1 C16 CONECT HAUA 1 C16 CONECT HAV 1 C17 CONECT HAVA 1 C17 CONECT HAW 1 C18 CONECT HAWA 1 C18 CONECT HAX 1 C19 CONECT HAXA 1 C19 CONECT HAY 1 C20 CONECT HAYA 1 C20 CONECT HAZ 1 C21 CONECT HAZA 1 C21 CONECT HBC 1 C23 CONECT HBCA 1 C23 CONECT HBD 1 C24 CONECT HBDA 1 C24 CONECT HBE 1 C25 CONECT HBEA 1 C25 CONECT HBF 1 C26 CONECT HBFA 1 C26 CONECT HBG 1 C27 CONECT HBGA 1 C27 CONECT HBH 1 C28 CONECT HBHA 1 C28 CONECT HBI 1 C29 CONECT HBIA 1 C29 CONECT HBJ 1 C30 CONECT HBJA 1 C30 CONECT HBK 1 C31 CONECT HBKA 1 C31 CONECT HBL 1 C32 CONECT HBLA 1 C32 CONECT HBM 1 C33 CONECT HBN 1 C34 CONECT HBNA 1 C34 CONECT HBO 1 C35 CONECT HBP 1 C36 CONECT HBPA 1 C36 CONECT HBQ 1 C37 CONECT HBR 1 O10 CONECT HBRA 1 O11 CONECT HOBX 1 O13 CONECT HOBY 1 C41 CONECT HOCA 1 C42 CONECT HCB 1 C43 CONECT HCC 1 C44 CONECT HCD 1 C45 CONECT HCE 1 C46 CONECT HCF 1 C46 CONECT HCG 1 C47 CONECT HCGA 1 C47 CONECT HCH 1 C47 CONECT HCHA 1 C48 CONECT HCHB 1 C48 CONECT HCI 1 C48 CONECT HCIA 1 C49 CONECT HCIB 1 C49 CONECT HCJ 1 C50 CONECT HCJA 1 C50 CONECT HCK 1 C51 CONECT HCKA 1 C51 CONECT HCL 1 C52 CONECT HCLA 1 C52 CONECT HCM 1 O14 CONECT HCMA 1 C53 CONECT HOCO 1 C53 CONECT HCR 1 C53 CONECT HCRA 1 C54 CONECT HCRB 1 C54 CONECT HCS 1 C54 CONECT HCSA 1 C55 CONECT HCSB 1 C55 CONECT HCT 1 C56 CONECT HCTA 1 C56 CONECT HCU 1 C56 CONECT HCUA 1 C38 CONECT HCUB 1 C7 CONECT H103 1 C8 CONECT H104 1 C8 END HET T8X 177 HETSYN T8X 2-Palmitoyl-3-[2S,4S,6S,8S-tetramethyl-trans-2-tetracos HETSYN 2 T8X enoyl]-2'-sulfate-alpha-alpha'-D-trehalose HETNAM T8X 2-O-sulfo-alpha-D-glucopyranosyl 2-O-hexadecanoyl-3-O-[ HETNAM 2 T8X (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alph HETNAM 3 T8X a-D-glucopyranoside FORMUL T8X C56 H104 O16 S1 RESIDUE T94 41 CONECT C1 3 C2 C6 O9 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 O7 CONECT C4 3 C3 C5 H1 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H2 CONECT O7 2 C3 H3 CONECT O8 2 C2 H4 CONECT O9 2 C1 H5 CONECT C10 3 C5 C11 O19 CONECT C11 4 C10 C12 H6 H7 CONECT C12 4 C11 C13 H8 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 H12 H13 CONECT C15 4 C14 C16 H14 H15 CONECT C16 4 C15 C17 H16 H17 CONECT C17 4 C16 C18 H18 H19 CONECT C18 4 C17 H20 H21 H22 CONECT O19 1 C10 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 O7 CONECT H4 1 O8 CONECT H5 1 O9 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C18 END HET T94 41 HETNAM T94 1-(3,4,5-trihydroxyphenyl)nonan-1-one FORMUL T94 C15 H22 O4 RESIDUE T95 81 CONECT O12 1 C7 CONECT C7 3 O12 N8 C5 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C33 C29 CONECT C33 3 C9 C35 C32 CONECT C35 4 C33 H35 H35A H35B CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C9 C30 C34 CONECT C34 4 C29 H34 H34A H34B CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C4 3 C5 O10 N3 CONECT O10 2 C4 C11 CONECT C11 3 O10 C25 C21 CONECT C25 3 C11 O26 C24 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C11 C22 H21 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N13 CONECT N13 3 C2 C14 HN13 CONECT C14 3 N13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 N20 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N20 3 C17 C40 C36 CONECT C40 4 N20 C39 H40 H40A CONECT C39 4 C40 N38 H39 H39A CONECT N38 3 C39 C37 C41 CONECT C37 4 N38 C36 H37 H37A CONECT C36 4 N20 C37 H36 H36A CONECT C41 4 N38 C42 H41 H41A CONECT C42 4 C41 O43 H42 H42A CONECT O43 2 C42 HO43 CONECT HN8 1 N8 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H6 1 C6 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HN13 1 N13 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HO43 1 O43 END HET T95 81 HETNAM T95 N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2- HETNAM 2 T95 hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-c HETNAM 3 T95 arboxamide FORMUL T95 C33 H38 N6 O4 RESIDUE T98 36 CONECT C1 4 C2 H11A H12A H13 CONECT C2 4 C1 C3 O1 C16 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 N1 CONECT N1 3 C8 C9 HN1 CONECT C9 3 N1 S1 O1 CONECT S1 1 C9 CONECT O1 2 C2 C9 CONECT C10 3 C5 C11 N2 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N2 C15 CONECT N2 3 C10 C13 C14 CONECT C14 4 N2 H141 H142 H143 CONECT C15 2 C13 N3 CONECT N3 1 C15 CONECT C16 4 C2 H161 H162 H163 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET T98 36 HETSYN T98 TANAPROGET HETNAM T98 5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN- HETNAM 2 T98 6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE FORMUL T98 C16 H15 N3 O1 S1 RESIDUE T9H 73 CONECT O4 1 C6 CONECT C6 3 O4 N2 C7 CONECT N2 3 C6 C5 H2 CONECT C5 3 N2 C4 C1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N1 H3 CONECT N1 2 C3 C2 CONECT C2 3 N1 C1 HA CONECT C1 3 C5 C2 H1 CONECT C7 4 C6 C23 N3 H7 CONECT C23 4 C7 C24 H231 H232 CONECT C24 3 C23 C27 C25 CONECT C27 3 C24 C28 C26 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C26 H31 CONECT C26 3 C27 C31 N6 CONECT N6 3 C26 C25 H6 CONECT C25 3 C24 N6 H25 CONECT N3 3 C7 C8 HB CONECT C8 3 N3 O3 C9 CONECT O3 1 C8 CONECT C9 3 C8 C22 C10 CONECT C22 3 C9 F C21 CONECT F 1 C22 CONECT C21 3 C22 C12 H21 CONECT C12 3 C21 C11 N4 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT N4 3 C12 C20 C13 CONECT C20 4 N4 C19 H201 H202 CONECT C19 4 C20 N5 H191 H192 CONECT N5 3 C19 C14 S1 CONECT C14 4 N5 C13 H141 H142 CONECT C13 4 N4 C14 H131 H132 CONECT S1 4 N5 O1 O2 C15 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C15 3 S1 S2 C16 CONECT S2 2 C15 C18 CONECT C18 3 S2 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT H2 1 N2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HA 1 C2 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HB 1 N3 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H6 1 N6 CONECT H10 1 C10 CONECT H21 1 C21 CONECT H11 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H17 1 C17 END HET T9H 73 HETNAM T9H 2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1 HETNAM 2 T9H -(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulf HETNAM 3 T9H onylpiperazin-1-yl)benzamide FORMUL T9H C31 H29 F1 N6 O4 S2 RESIDUE T9N 38 CONECT C01 4 N02 H011 H012 H013 CONECT N02 3 C01 C03 H02 CONECT C03 3 N02 N04 S24 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 C07 CONECT C06 4 C05 H061 H062 H063 CONECT C07 3 C05 C08 S24 CONECT C08 3 C07 N09 C21 CONECT N09 2 C08 C10 CONECT C10 3 N09 N11 N19 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O15 C16 CONECT O15 2 C14 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C12 C17 H18 CONECT N19 2 C10 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C08 C20 C22 CONECT C22 2 C21 N23 CONECT N23 1 C22 CONECT S24 2 C03 C07 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 N02 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H15 1 O15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 END HET T9N 38 HETNAM T9N 2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)- HETNAM 2 T9N 1,3-thiazol-5-yl]pyrimidine-5-carbonitrile FORMUL T9N C16 H14 N6 O1 S1 RESIDUE T9T 34 CONECT C1 3 C2 C3 SN7 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 H6 CONECT SN7 3 C1 C8 C14 CONECT C8 3 SN7 C11 C13 CONECT C9 3 C10 C11 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C8 C9 H11 CONECT C12 3 C10 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 SN7 C16 C19 CONECT C15 3 C16 C17 H15 CONECT C16 3 C14 C15 H16 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET T9T 34 HETNAM T9T triphenylstannanyl FORMUL T9T C18 H15 Sn1 RESIDUE TA0 1 END HET TA0 1 HETNAM TA0 Tantalum FORMUL TA0 Ta1 RESIDUE TA1 113 CONECT O01 2 C01 H011 CONECT C01 4 O01 C02 C43 C45 CONECT C02 4 C01 O02 C10 H021 CONECT O02 2 C02 C03 CONECT C03 3 O02 O03 C04 CONECT O03 1 C03 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 H061 CONECT C07 3 C06 C08 HC71 CONECT C08 3 C07 C09 H081 CONECT C09 3 C04 C08 H091 CONECT C10 4 C02 C11 C18 H101 CONECT C11 4 C10 O04 C14 C15 CONECT O04 2 C11 C12 CONECT C12 3 O04 O05 C13 CONECT O05 1 C12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C11 O06 H141 H142 CONECT O06 2 C14 C15 CONECT C15 4 C11 O06 C16 H151 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 O07 C18 H171 CONECT O07 2 C17 H071 CONECT C18 4 C10 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 3 C18 O08 C21 CONECT O08 1 C20 CONECT C21 4 C20 O09 C24 H211 CONECT O09 2 C21 C22 CONECT C22 3 O09 O10 C23 CONECT O10 1 C22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 C21 C25 C45 CONECT C25 3 C24 C26 C44 CONECT C26 4 C25 O11 C43 H261 CONECT O11 2 C26 C27 CONECT C27 3 O11 O12 C28 CONECT O12 1 C27 CONECT C28 4 C27 O13 C29 H281 CONECT O13 2 C28 HO11 CONECT C29 4 C28 N01 C37 H291 CONECT N01 3 C29 C30 HN01 CONECT C30 3 N01 O14 C31 CONECT O14 1 C30 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C34 C36 H351 CONECT C36 3 C31 C35 H361 CONECT C37 3 C29 C38 C42 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C40 C42 H411 CONECT C42 3 C37 C41 H421 CONECT C43 4 C01 C26 H431 H432 CONECT C44 4 C25 H441 H442 H443 CONECT C45 4 C01 C24 C46 C47 CONECT C46 4 C45 H461 H462 H463 CONECT C47 4 C45 H471 H472 H473 CONECT H011 1 O01 CONECT H021 1 C02 CONECT H051 1 C05 CONECT H061 1 C06 CONECT HC71 1 C07 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H071 1 O07 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H261 1 C26 CONECT H281 1 C28 CONECT HO11 1 O13 CONECT H291 1 C29 CONECT HN01 1 N01 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 C35 CONECT H361 1 C36 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 END HET TA1 113 HETNAM TA1 TAXOL FORMUL TA1 C47 H51 N1 O14 RESIDUE TA2 25 CONECT OH1 2 COH HOH1 CONECT COH 4 OH1 C CA HOH CONECT C 4 COH O H1 H2 CONECT O 2 C HO CONECT CA 4 COH N CG HA CONECT N 3 CA HN1 HN2 CONECT CG 3 CA CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT HOH1 1 OH1 CONECT HOH 1 COH CONECT H1 1 C CONECT H2 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET TA2 25 HETNAM TA2 (2R,3S)-3-AMINO-3-PHENYLPROPANE-1,2-DIOL FORMUL TA2 C9 H13 N1 O2 RESIDUE TA3 37 CONECT OP3 1 P CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 2 P HO1P CONECT OP2 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C6 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 C5M C6 H5 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 4 N1 N3 C5 H6 CONECT HO1P 1 OP1 CONECT HO2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET TA3 37 HETNAM TA3 (4S,5R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFU HETNAM 2 TA3 RANOSYL)-5-METHYL-1,3-DIAZABICYCLO[2.2.0]HEXAN-2-ONE FORMUL TA3 C10 H17 N2 O7 P1 RESIDUE TA4 31 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB NT1 HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD21 HD22 HD23 CONECT CD1 4 CG HD11 HD12 HD13 CONECT NT1 3 CA CT5 NT2 CONECT CT5 3 NT1 CT4 HT5 CONECT CT4 3 CT5 NT3 CT6 CONECT NT3 2 CT4 NT2 CONECT NT2 2 NT1 NT3 CONECT CT6 4 CT4 N HT61 HT62 CONECT N 3 CT6 H H2 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HT5 1 CT5 CONECT HT61 1 CT6 CONECT HT62 1 CT6 CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET TA4 31 HETNAM TA4 (S)-2-[4-(AMINOMETHYL)-1H-1,2,3-TRIAZOL-1-YL]-4-METHYLP HETNAM 2 TA4 ENTANOIC ACID FORMUL TA4 C9 H16 N4 O2 RESIDUE TA5 12 CONECT N 2 CA N2 CONECT CA 3 N CB C CONECT CB 4 CA OG HBC1 HBC2 CONECT OG 2 CB HG CONECT NT 2 C N2 CONECT C 3 CA NT H CONECT N2 3 N NT H2 CONECT H2 1 N2 CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H 1 C CONECT HG 1 OG END HET TA5 12 HETNAM TA5 2H-1,2,3-TRIAZOL-4-YLMETHANOL FORMUL TA5 C3 H5 N3 O1 RESIDUE TA6 29 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 H1C1 H1C2 CONECT C2 4 C1 O2 C3 O5 CONECT O2 2 C2 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C2 C5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT H1 1 O1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2 1 O2 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4 1 C4 CONECT HB 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H1P 1 O1P CONECT H2P 1 O2P END HET TA6 29 HETNAM TA6 6-O-PHOSPHONO-BETA-D-TAGATOFURANOSE FORMUL TA6 C6 H13 O9 P1 RESIDUE TA7 26 CONECT CAA 4 OAL HAA HAAA HAAB CONECT OAB 1 CAM CONECT OAC 1 CAN CONECT FAD 1 CAQ CONECT FAE 1 CAQ CONECT FAF 1 CAQ CONECT CAG 3 CAI CAO HAG CONECT CAH 3 CAJ CAO HAH CONECT CAI 3 CAG CAP HAI CONECT CAJ 3 CAH CAP HAJ CONECT CAK 4 CAM CAN HAK HAKA CONECT OAL 2 CAA CAO CONECT CAM 3 OAB CAK CAP CONECT CAN 3 OAC CAK CAQ CONECT CAO 3 CAG CAH OAL CONECT CAP 3 CAI CAJ CAM CONECT CAQ 4 FAD FAE FAF CAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET TA7 26 HETNAM TA7 4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione FORMUL TA7 C11 H9 F3 O3 RESIDUE TA8 38 CONECT O42 2 C4 H42 CONECT O41 1 C4 CONECT C4 3 O42 O41 C41 CONECT C41 4 C4 C32 H411 H412 CONECT C32 4 C41 C31 H321 H322 CONECT C3 3 O31 O32 C31 CONECT O31 1 C3 CONECT O32 2 C3 H32 CONECT C22 4 C21 C31 H221 H222 CONECT C2 3 O21 O22 C21 CONECT O21 1 C2 CONECT O22 2 C2 H22 CONECT C10 4 C11 H101 H102 H103 CONECT C11 4 C10 C12 C1 H11 CONECT C12 4 C11 C21 H121 H122 CONECT C1 3 C11 O12 O11 CONECT O12 2 C1 H12 CONECT O11 1 C1 CONECT C21 4 C22 C2 C12 H21 CONECT C31 4 C32 C3 C22 H31 CONECT H42 1 O42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H31 1 C31 CONECT H32 1 O32 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H22 1 O22 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H12 1 O12 END HET TA8 38 HETSYN TA8 OCTANE-1,3,5,7-TETRACARBOXYLIC ACID HETNAM TA8 POLYACRYLIC ACID FORMUL TA8 C12 H18 O8 RESIDUE TA9 50 CONECT CAK 3 CAQ CAL CAJ CONECT CAQ 3 CAK OBB CAN CONECT OBB 1 CAQ CONECT CAN 3 CAQ CAS CAM CONECT CAS 3 CAN CAH HAS CONECT CAH 3 CAS CAC HAH CONECT CAC 3 CAH CAR HAC CONECT CAR 3 CAC CAM HAR CONECT CAM 3 CAN CAR CAL CONECT CAL 3 CAK CAM CAO CONECT CAO 3 CAL CAT HAO CONECT CAT 3 CAO CAP HAT CONECT CAP 3 CAT CAJ HAP CONECT CAJ 3 CAK CAP CAI CONECT CAI 3 CAJ OAZ NAV CONECT OAZ 1 CAI CONECT NAV 3 CAI CAD HAV CONECT CAD 4 NAV CAA HAD1 HAD2 CONECT CAA 4 CAD NAW CAB HAA CONECT NAW 3 CAA CAE HAW CONECT CAE 4 NAW CAU CAG HAE CONECT CAU 4 CAE HAU1 HAU2 HAU3 CONECT CAG 4 CAE OAX CAF HAG CONECT OAX 2 CAG HAX CONECT CAF 4 CAG OAY CAB HAF CONECT OAY 2 CAF HAY CONECT CAB 4 CAA CAF OBA HAB CONECT OBA 2 CAB HBA CONECT HAS 1 CAS CONECT HAH 1 CAH CONECT HAC 1 CAC CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT HAT 1 CAT CONECT HAP 1 CAP CONECT HAV 1 NAV CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAA 1 CAA CONECT HAW 1 NAW CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAU3 1 CAU CONECT HAG 1 CAG CONECT HAX 1 OAX CONECT HAF 1 CAF CONECT HAY 1 OAY CONECT HBA 1 OBA END HET TA9 50 HETNAM TA9 9-oxo-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-pi HETNAM 2 TA9 peridin-2-yl]methyl]fluorene-1-carboxamide FORMUL TA9 C21 H22 N2 O5 RESIDUE TAA 58 CONECT P1 4 O1 O2 O3 C1 CONECT O1 2 P1 C10 CONECT O2 2 P1 HO2 CONECT O3 1 P1 CONECT C1 4 P1 C2 HC11 HC12 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 HC3 CONECT C7 3 C2 C6 HC7 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 N1 CONECT C6 3 C7 C5 HC6 CONECT N1 3 C5 C8 HN1 CONECT C8 3 N1 O4 C9 CONECT O4 1 C8 CONECT C9 4 C8 F1 F2 F3 CONECT F1 1 C9 CONECT F2 1 C9 CONECT F3 1 C9 CONECT C10 4 O1 C11 C15 H10 CONECT C11 4 C10 C12 N2 H11 CONECT C12 4 C11 O5 H121 H122 CONECT O5 2 C12 HO5 CONECT N2 3 C11 C13 HN2 CONECT C13 4 N2 O6 C14 H13 CONECT O6 2 C13 HO6 CONECT C14 4 C13 CL1 CL2 H14 CONECT CL1 1 C14 CONECT CL2 1 C14 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C20 3 C15 C19 H20 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N3 CONECT C19 3 C20 C18 H19 CONECT N3 3 C18 O7 O8 CONECT O7 1 N3 CONECT O8 1 N3 CONECT HO2 1 O2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC3 1 C3 CONECT HC7 1 C7 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO5 1 O5 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT HO6 1 O6 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H19 1 C19 END HET TAA 58 HETNAM TAA [4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]-PHOSPHONIC ACI HETNAM 2 TAA D MONO-[2-(2,2-DICHLORO-1-HYDROXY-ETHYLAMINO)-3-HYDROXY HETNAM 3 TAA -1-(4-NITRO-PHENYL)-PROPYL] ESTER FORMUL TAA C20 H21 Cl2 F3 N3 O8 P1 RESIDUE TAB 59 CONECT C1' 3 C2' C6' N8' CONECT C2' 3 C1' C3' CL8 CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C4' C6' C9' CONECT C6' 3 C1' C5' H6'1 CONECT CL8 1 C2' CONECT N8' 2 C1' N65 CONECT C9' 3 C5' C10 C15 CONECT C10 3 C9' C11 N17 CONECT C11 4 C10 C20 H111 H112 CONECT N17 2 C10 C14 CONECT C14 3 N17 N22 N15 CONECT N22 3 C14 HN21 HN22 CONECT N15 2 C14 C15 CONECT C15 3 C9' N15 N20 CONECT N20 3 C15 HN11 HN12 CONECT N18 3 C19 C21 N65 CONECT C19 4 N18 C27 H191 H192 CONECT C20 4 C11 H201 H202 H203 CONECT C21 4 N18 C22 H211 H212 CONECT C22 4 C21 O23 H221 H222 CONECT O23 2 C22 C24 CONECT C24 3 O23 C25 O26 CONECT C25 4 C24 H251 H252 H253 CONECT O26 1 C24 CONECT C27 3 C19 C28 C29 CONECT C28 3 C27 C32 H281 CONECT C29 3 C27 C30 H291 CONECT C30 3 C29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 3 C28 C31 H321 CONECT N65 2 N8' N18 CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H6'1 1 C6' CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN21 1 N22 CONECT HN22 1 N22 CONECT HN11 1 N20 CONECT HN12 1 N20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 END HET TAB 59 HETNAM TAB ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID- HETNAM 2 TAB 5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER FORMUL TAB C23 H26 Cl1 N7 O2 RESIDUE TAC 56 CONECT C1 3 O1 C2 C1C CONECT O1 1 C1 CONECT C2 3 C1 C21 C3 CONECT C21 3 C2 O21 N21 CONECT O21 1 C21 CONECT N21 3 C21 HN21 HN22 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N4 C41 H4 CONECT N4 3 C4 C42 C43 CONECT C42 4 N4 H421 H422 H423 CONECT C43 4 N4 H431 H432 H433 CONECT C41 4 C4 C5 C1C H41 CONECT C5 4 C41 C51 H51A H52 CONECT C51 4 C5 C6 C1B H51 CONECT C6 4 C51 C62 O6 C61 CONECT C62 4 C6 H621 H622 H623 CONECT O6 2 C6 HO6 CONECT C61 3 C6 C7 C1A CONECT C7 3 C61 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O10 C1A CONECT O10 2 C10 HO1 CONECT C1A 3 C61 C10 C11 CONECT C11 3 C1A O11 C1B CONECT O11 1 C11 CONECT C1B 3 C51 C11 C12 CONECT C12 3 C1B O12 C1C CONECT O12 2 C12 HO2 CONECT C1C 4 C1 C41 C12 O1C CONECT O1C 2 C1C HOC CONECT HN21 1 N21 CONECT HN22 1 N21 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H41 1 C41 CONECT H51A 1 C5 CONECT H52 1 C5 CONECT H51 1 C51 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO1 1 O10 CONECT HO2 1 O12 CONECT HOC 1 O1C END HET TAC 56 HETNAM TAC TETRACYCLINE FORMUL TAC C22 H24 N2 O8 RESIDUE TAD 70 CONECT PA 4 O1A O2A O5B C3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C3 4 PA PN H31 H32 CONECT PN 4 C3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 2 PN HON2 CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D C2N H1D CONECT C2N 3 C1D N3N S1N CONECT N3N 2 C2N C4N CONECT C4N 3 N3N C5N C6N CONECT C5N 3 C4N S1N H5N CONECT S1N 2 C2N C5N CONECT C6N 3 C4N O6N N6N CONECT O6N 1 C6N CONECT N6N 3 C6N H61N H62N CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H31 1 C3 CONECT H32 1 C3 CONECT HON2 1 O2N CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H5N 1 C5N CONECT H61N 1 N6N CONECT H62N 1 N6N END HET TAD 70 HETNAM TAD BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEO HETNAM 2 TAD TIDE FORMUL TAD C20 H27 N7 O13 P2 S1 RESIDUE TAE 35 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A C4' CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 N1 C2' H1' H1'A CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 3 C1' C3' H2' CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT C3' 3 C2' C4' H3' CONECT O3A 2 PA PB CONECT O3B 1 PB CONECT C4' 4 PA C3' H4' H4'A CONECT C5M 4 C5 H5M H5MA H5MB CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT HO1B 1 O1B CONECT H2' 1 C2' CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M END HET TAE 35 HETNAM TAE N1-[(E)-4-DIHYDROXYPHOSPHONYL-BUT-2-ENYL]-THYMINE FORMUL TAE C9 H14 N2 O8 P2 RESIDUE TAF 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT F2' 1 C2' CONECT C2' 4 F2' C1' C3' H2' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO'3 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO'3 1 O3' END HET TAF 36 HETNAM TAF 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL THYMINE-5'-PHOSPHA HETNAM 2 TAF TE FORMUL TAF C10 H14 F1 N2 O8 P1 RESIDUE TAG 24 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 C1 HO1 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET TAG 24 HETNAM TAG D-tagatose FORMUL TAG C6 H12 O6 RESIDUE TAK 55 CONECT C1 4 C2 N1 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 N1 H5 H5A CONECT N1 3 C1 C5 C6 CONECT C6 4 N1 C7 H6 H6A CONECT C7 4 C6 O1 H7 H7A CONECT O1 2 C7 C8 CONECT C8 3 O1 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C13 H10 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C10 C12 C14 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 N3 H15 CONECT C16 3 C14 N2 H16 CONECT N2 2 C16 C17 CONECT C17 3 N2 N3 C19 CONECT N3 3 C15 C17 N4 CONECT N4 2 N3 C18 CONECT C18 3 N4 C19 H18 CONECT C19 3 C17 C18 C20 CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N5 H22 CONECT N5 2 C22 C23 CONECT C23 3 N5 C24 H23 CONECT C24 3 C20 C23 H24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET TAK 55 HETSYN TAK Dorsomorphin HETNAM TAK 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyra HETNAM 2 TAK zolo[1,5-a]pyrimidine FORMUL TAK C24 H25 N5 O1 RESIDUE TAL 36 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C6' C4' H1 CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 C7 CONECT C7 4 C6 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H3 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H4 CONECT H5' 1 O5' CONECT H1 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H2' 1 C2' CONECT H3 1 O2' CONECT H3' 1 C3' CONECT H4 1 O3' END HET TAL 36 HETNAM TAL 9-(6-DEOXY-ALPHA-L-TALOFURANOSYL)-6-METHYLPURINE FORMUL TAL C12 H16 N4 O4 RESIDUE TAM 28 CONECT C 4 C1 C2 C3 N CONECT C1 4 C C4 H11 H12 CONECT C2 4 C C5 H21 H22 CONECT C3 4 C C6 H31 H32 CONECT C4 4 C1 O4 H41 H42 CONECT C5 4 C2 O5 H51 H52 CONECT C6 4 C3 O6 H61 H62 CONECT N 3 C HN1 HN2 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET TAM 28 HETNAM TAM TRIS(HYDROXYETHYL)AMINOMETHANE FORMUL TAM C7 H17 N1 O3 RESIDUE TAN 15 CONECT C 2 N C2 CONECT N 1 C CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C C1 C3 C4 CONECT C3 4 C2 H3 H3A H3B CONECT C4 4 C2 H4 H4A H4B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 END HET TAN 15 HETSYN TAN Trimethylacetonitrile HETNAM TAN 2,2-dimethylpropanenitrile FORMUL TAN C5 H9 N1 RESIDUE TAO 124 CONECT C53 4 O50 H531 H532 H533 CONECT O50 2 C53 C48 CONECT C48 4 O50 C42 C51 H48 CONECT C42 4 C48 C36 H421 H422 CONECT C36 4 C42 O43 O30 H36 CONECT O43 2 C36 C49 CONECT C49 4 O43 C52 C51 H49 CONECT C52 4 C49 H521 H522 H523 CONECT C51 4 C48 C49 O54 H51 CONECT O54 2 C51 C55 CONECT C55 3 O54 O57 C56 CONECT O57 1 C55 CONECT C56 4 C55 H561 H562 H563 CONECT O30 2 C36 C26 CONECT C26 4 O30 C31 C19 H26 CONECT C31 4 C26 C27 C37 H31 CONECT C27 3 C31 O32 O23 CONECT O32 1 C27 CONECT O23 2 C27 C17 CONECT C17 4 O23 C22 C12 H17 CONECT C22 4 C17 H221 H222 H223 CONECT C12 4 C17 C16 C9 H12 CONECT C16 4 C12 H161 H162 H163 CONECT C9 4 C12 O11 C4 H9 CONECT O11 2 C9 C15 CONECT C15 3 O11 O21 C20 CONECT O21 1 C15 CONECT C20 4 C15 H201 H202 H203 CONECT C4 4 C9 C2 C8 H4 CONECT C2 3 C4 O1 C3 CONECT O1 1 C2 CONECT C3 4 C2 O6 C5 C7 CONECT O6 2 C3 C5 CONECT C5 4 C3 O6 H51A H52 CONECT C7 4 C3 C10 H71 H72 CONECT C10 4 C7 C13 C14 H10 CONECT C13 4 C10 H131 H132 H133 CONECT C14 4 C10 O18 C19 H14 CONECT O18 2 C14 C24 CONECT C24 4 O18 O29 C28 H24 CONECT O29 2 C24 C35 CONECT C35 4 O29 C41 C40 H35 CONECT C41 4 C35 H411 H412 H413 CONECT C40 4 C35 C34 H401 H402 CONECT C34 4 C40 N39 C28 H34 CONECT N39 3 C34 C46 C47 CONECT C46 4 N39 H461 H462 H463 CONECT C47 4 N39 H471 H472 H473 CONECT C28 4 C24 C34 O33 H28 CONECT O33 2 C28 C38 CONECT C38 3 O33 O45 C44 CONECT O45 1 C38 CONECT C44 4 C38 H441 H442 H443 CONECT C19 4 C26 C14 C25 H19 CONECT C25 4 C19 H251 H252 H253 CONECT C8 4 C4 H81 H82 H83 CONECT C37 4 C31 H371 H372 H373 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H48 1 C48 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H36 1 C36 CONECT H49 1 C49 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H51 1 C51 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H9 1 C9 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H4 1 C4 CONECT H51A 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H35 1 C35 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H34 1 C34 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H28 1 C28 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H19 1 C19 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET TAO 124 HETSYN TAO (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12-[(4-O-ACETYL-2, HETSYN 2 TAO 6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL)OXY] HETSYN 3 TAO -14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA- HETSYN 4 TAO D-XYLO-HEXOPYRANOSYL]OXY}-5,7,8,11,13,15-HEXAMETHYL-4,1 HETSYN 5 TAO 0-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL ACETATE HETNAM TAO TROLEANDOMYCIN FORMUL TAO C41 H67 N1 O15 RESIDUE TAP 76 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B P2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N S7N N7N CONECT S7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT P2B 4 O2B O1X O2X O3X CONECT O1X 1 P2B CONECT O2X 2 P2B HOP2 CONECT O3X 2 P2B HOP3 CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT HOP2 1 O2X CONECT HOP3 1 O3X END HET TAP 76 HETSYN TAP TATP HETNAM TAP 7-THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE FORMUL TAP C21 H28 N7 O16 P3 S1 RESIDUE TAQ 22 CONECT C6 3 N4 C1 C5 CONECT N4 3 C6 H4N1 H4N2 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT N3 2 C3 C8 CONECT C8 3 N3 N2 N1 CONECT N2 3 C8 H2N1 H2N2 CONECT N1 2 C8 C7 CONECT C7 3 N1 C4 NAA CONECT C4 3 C3 C7 C5 CONECT C5 3 C6 C4 H5 CONECT NAA 3 C7 HAA1 HAA2 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H5 1 C5 CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET TAQ 22 HETNAM TAQ 2,4,6-TRIAMINOQUINAZOLINE FORMUL TAQ C8 H9 N5 RESIDUE TAR 16 CONECT O1 1 C1 CONECT O11 2 C1 HO1 CONECT C1 3 O1 O11 C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 O4 O41 CONECT O4 1 C4 CONECT O41 2 C4 HO4 CONECT HO1 1 O11 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O41 END HET TAR 16 HETNAM TAR D(-)-TARTARIC ACID FORMUL TAR C4 H6 O6 RESIDUE TAS 7 CONECT AS 3 O1 O2 O3 CONECT O1 2 AS H11 CONECT O2 2 AS H21 CONECT O3 2 AS H31 CONECT H11 1 O1 CONECT H21 1 O2 CONECT H31 1 O3 END HET TAS 7 HETNAM TAS TRIHYDROXYARSENITE(III) FORMUL TAS As1 H3 O3 RESIDUE TAT 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H2 H3 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H4 CONECT N9 3 C4 C8 C1' CONECT PA 4 S1G O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PG 4 O1A O2G O3B O3G CONECT C1' 4 N9 C2' O4' H5 CONECT O1A 2 PG H6 CONECT O1B 1 PB CONECT S1G 2 PA H7 CONECT C2' 4 C1' O2' C3' H8 CONECT O2' 2 C2' H9 CONECT O2A 1 PA CONECT O2B 2 PB H10 CONECT O2G 1 PG CONECT C3' 4 C2' O3' C4' H11 CONECT O3' 2 C3' H12 CONECT O3A 2 PA PB CONECT O3B 2 PB PG CONECT O3G 2 PG H13 CONECT C4' 4 C3' O4' C5' H14 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H15 H16 CONECT O5' 2 PA C5' CONECT H1 1 C2 CONECT H2 1 N6 CONECT H3 1 N6 CONECT H4 1 C8 CONECT H5 1 C1' CONECT H6 1 O1A CONECT H7 1 S1G CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 O2B CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 O3G CONECT H14 1 C4' CONECT H15 1 C5' CONECT H16 1 C5' END HET TAT 47 HETNAM TAT ADENOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE FORMUL TAT C10 H16 N5 O12 P3 S1 RESIDUE TAU 14 CONECT C1 4 C2 N1 H1C1 H1C2 CONECT C2 4 C1 S H2C1 H2C2 CONECT N1 3 C1 H1N1 H1N2 CONECT S 4 C2 O1 O2 O3 CONECT O1 1 S CONECT O2 2 S H2 CONECT O3 1 S CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H2 1 O2 END HET TAU 14 HETNAM TAU 2-AMINOETHANESULFONIC ACID FORMUL TAU C2 H7 N1 O3 S1 RESIDUE TAV 72 CONECT C1 3 C2 C6 S18 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C9 3 C3 C14 H9 CONECT C10 3 C4 C13 H10 CONECT C13 3 C10 C14 H13 CONECT C14 3 C9 C13 H14 CONECT S18 4 C1 O19 N20 O54 CONECT O19 1 S18 CONECT N20 3 S18 C23 H20 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 N20 C22 C24 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 O51 CONECT C29 3 C24 N49 O50 CONECT S31 4 C45 O51 O52 O53 CONECT C32 3 C33 C37 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C41 CONECT C35 3 C34 C36 C42 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C41 3 C34 C46 H41 CONECT C42 3 C35 C45 H42 CONECT C45 3 S31 C42 C46 CONECT C46 3 C41 C45 H46 CONECT N49 3 C29 C56 C57 CONECT O50 1 C29 CONECT O51 2 C26 S31 CONECT O52 1 S31 CONECT O53 1 S31 CONECT O54 1 S18 CONECT C56 4 N49 H561 H562 H563 CONECT C57 4 N49 C61 C67 H57 CONECT C61 3 C57 O62 O63 CONECT O62 2 C61 H62 CONECT O63 1 C61 CONECT C64 3 O65 O66 C67 CONECT O65 2 C64 H65 CONECT O66 1 C64 CONECT C67 4 C57 C64 H671 H672 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 N20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H46 1 C46 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 CONECT H57 1 C57 CONECT H62 1 O62 CONECT H65 1 O65 CONECT H671 1 C67 CONECT H672 1 C67 END HET TAV 72 HETSYN TAV (S)-2-{METHYL-[2-(NAPHTHALENE-2-SULFONYLAMINO)-5-(NAPHT HETSYN 2 TAV HALENE-2-SULFONYLOXY)-BENZOYL]-AMINO}-SUCCINIC ACID HETNAM TAV N-METHYL-N-{2-[(2-NAPHTHYLSULFONYL)AMINO]-5-[(2-NAPHTHY HETNAM 2 TAV LSULFONYL)OXY]BENZOYL}-L-ASPARTIC ACID FORMUL TAV C32 H26 N2 O10 S2 RESIDUE TAX 58 CONECT CA 4 CB C14 HA1 HA2 CONECT CB 4 CA HB1 HB2 HB3 CONECT OL 2 CA1 C1 CONECT CA1 4 OL CB1 HA11 HA12 CONECT CB1 4 CA1 NI HB11 HB12 CONECT C1 3 OL C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C6 3 C1 C5 H6 CONECT C4 3 C3 C5 C7 CONECT C7 3 C4 C8 C14 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 CA C7 C15 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT NI 4 CB1 C21 C22 HI CONECT C21 4 NI H211 H212 H213 CONECT C22 4 NI H221 H222 H223 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HI 1 NI CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET TAX 58 HETSYN TAX CIS FORM OF TAMOXIFEN HETNAM TAX (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHY HETNAM 2 TAX LETHANAMINIUM FORMUL TAX C26 H30 N1 O1 1+ RESIDUE TAY 18 CONECT CAA 4 CAG HAA HAAA HAAB CONECT CAB 4 CAG HAB HABA HABB CONECT CAC 4 CAG HAC HACA HACB CONECT NAD 3 CAF HNAD HNAA CONECT OAE 1 CAF CONECT CAF 3 NAD OAE CAG CONECT CAG 4 CAA CAB CAC CAF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HNAD 1 NAD CONECT HNAA 1 NAD END HET TAY 18 HETSYN TAY Trimethylacetamide HETNAM TAY 2,2-dimethylpropanamide FORMUL TAY C5 H11 N1 O1 RESIDUE TAZ 32 CONECT S1 4 C2 C5 O12 O13 CONECT C2 4 S1 C3 C20 C14 CONECT C3 4 C2 C9 N4 HC3 CONECT C5 4 S1 C6 N4 HC51 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 3 C6 N4 O8 CONECT C9 3 C3 O10 O11 CONECT N4 3 C3 C5 C7 CONECT C20 4 C2 H201 H202 H203 CONECT C14 4 C2 N15 H141 H142 CONECT C19 3 C18 N17 H191 CONECT C18 3 C19 N15 H181 CONECT N15 3 C14 C18 N16 CONECT N16 2 N15 N17 CONECT N17 2 C19 N16 CONECT O12 1 S1 CONECT O13 1 S1 CONECT O8 1 C7 CONECT O10 1 C9 CONECT O11 2 C9 H11 CONECT HC3 1 C3 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H191 1 C19 CONECT H181 1 C18 CONECT H11 1 O11 END HET TAZ 32 HETNAM TAZ TAZOBACTAM FORMUL TAZ C10 H12 N4 O5 S1 RESIDUE TB 1 END HET TB 1 HETNAM TB TERBIUM(III) ION FORMUL TB Tb1 3+ RESIDUE TB0 15 CONECT C 1 N CONECT N 2 C C2 CONECT C2 4 N C4 C3 C1 CONECT C4 4 C2 H4 H4A H4B CONECT C3 4 C2 H3 H3A H3B CONECT C1 4 C2 H1 H1A H1B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET TB0 15 HETNAM TB0 tert-butyl isocyanide FORMUL TB0 C5 H9 N1 RESIDUE TB1 30 CONECT C2 3 C5 C1 H2 CONECT C5 3 C2 C8 H5 CONECT C8 3 C5 C6 H8 CONECT C6 3 C8 C3 H6 CONECT C3 3 C6 C1 H3 CONECT C1 3 C2 C3 C4 CONECT C4 4 C1 O2 H41 H42 CONECT O2 2 C4 C11 CONECT C11 4 O2 C9 C7 H11 CONECT C9 3 C11 O5 O1 CONECT O5 2 C9 HO5 CONECT O1 1 C9 CONECT C7 4 C11 C10 N H7 CONECT C10 3 C7 O4 O3 CONECT O4 1 C10 CONECT O3 2 C10 HO3 CONECT N 3 C7 HN1 HN2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H11 1 C11 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT HO3 1 O3 CONECT HN1 1 N CONECT HN2 1 N END HET TB1 30 HETSYN TB1 D,L-THREO-BENZYLOXYASPARTATE HETNAM TB1 (3S)-3-(BENZYLOXY)-L-ASPARTIC ACID FORMUL TB1 C11 H13 N1 O5 RESIDUE TB2 29 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 4 C6 C10 C11 C12 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT C12 4 C9 H12 H12A H12B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET TB2 29 HETNAM TB2 (4-tert-butylphenyl)acetaldehyde FORMUL TB2 C12 H16 O1 RESIDUE TB6 17 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C6 O10 H2 CONECT C6 4 C2 P7 H6 H6A CONECT P7 4 C6 O12 O13 O14 CONECT O10 2 C2 HO10 CONECT O12 2 P7 HO12 CONECT O13 2 P7 HO13 CONECT O14 1 P7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO13 1 O13 END HET TB6 17 HETNAM TB6 [(2R)-2-hydroxypropyl]phosphonic acid FORMUL TB6 C3 H9 O4 P1 RESIDUE TB7 42 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 O5 CONECT C3 4 C2 H31C H32C H33C CONECT C4 4 C2 H41C H42C H43C CONECT O5 2 C2 C6 CONECT C6 3 O5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 C11 CONECT C9 4 N8 C10 H91C H92C CONECT C10 4 C9 C11 N12 H10 CONECT C11 4 N8 C10 H111 H112 CONECT N12 3 C10 C13 H12 CONECT C13 3 N12 N14 N23 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 N23 CONECT N23 2 C13 C22 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H12 1 N12 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET TB7 42 HETNAM TB7 TERT-BUTYL 3-[(4-OXO-3H-PYRIDO[2,3-D]PYRIMIDIN-2-YL)AMI HETNAM 2 TB7 NO]AZETIDINE-1-CARBOXYLATE FORMUL TB7 C15 H19 N5 O3 RESIDUE TB9 41 CONECT N1 3 C1A C2 HN1 CONECT C1A 3 N1 C3A C10 CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C3A C4 CONECT C3A 3 C1A N3 C7A CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 N6 C11 H5 CONECT N6 3 C5 C7 C12 CONECT C7 4 N6 C7A H71 H72 CONECT C7A 3 C3A C7 C8 CONECT C8 3 C7A C9 H8 CONECT CL9 1 C9 CONECT C9 3 C8 CL9 C10 CONECT C10 3 C1A C9 H10 CONECT C11 4 C5 H111 H112 H113 CONECT C12 4 N6 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET TB9 41 HETNAM TB9 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA HETNAM 2 TB9 HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE FORMUL TB9 C16 H20 Cl1 N3 S1 RESIDUE TBA 53 CONECT N1 4 C11 C21 C31 C41 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C21 4 N1 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C31 4 N1 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C41 4 N1 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET TBA 53 HETNAM TBA TETRABUTYLAMMONIUM ION FORMUL TBA C16 H36 N1 1+ RESIDUE TBB 19 CONECT C24 3 N30 O31 OXT CONECT N30 3 C24 C35 H27 CONECT O31 1 C24 CONECT C35 4 N30 C40 C41 C42 CONECT C40 4 C35 H31 H32 H33 CONECT C41 4 C35 H34 H35 H36 CONECT C42 4 C35 H37 H38 H39 CONECT H27 1 N30 CONECT H31 1 C40 CONECT H32 1 C40 CONECT H33 1 C40 CONECT H34 1 C41 CONECT H35 1 C41 CONECT H36 1 C41 CONECT H37 1 C42 CONECT H38 1 C42 CONECT H39 1 C42 CONECT OXT 2 C24 HXT CONECT HXT 1 OXT END HET TBB 19 HETNAM TBB tert-butylcarbamic acid FORMUL TBB C5 H11 N1 O2 RESIDUE TBC 37 CONECT C10 4 C9 C1A H101 H102 CONECT C2A 3 C2B C1 C12 CONECT C2B 3 C2A C3A C2C CONECT C9 4 C10 C8 O9 H9 CONECT C11 3 C12 C1B H11 CONECT C1 3 C2A C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C3A H3 CONECT C3A 3 C2B C3 C4 CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C5A H5 CONECT C5A 3 C5 C2C C6 CONECT C2C 3 C2B C5A C1B CONECT C12 3 C2A C11 H12 CONECT C1B 3 C11 C2C C1A CONECT C6 3 C5A C6A H6 CONECT C6A 3 C6 C1A C7 CONECT C1A 3 C10 C1B C6A CONECT C7 4 C6A C8 H72 H71 CONECT C8 4 C9 C7 H81 H82 CONECT O9 2 C9 HO9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H6 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 END HET TBC 37 HETNAM TBC (9S,10R)-9-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE FORMUL TBC C20 H16 O1 RESIDUE TBD 44 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 2 PB H1BO CONECT O2B 2 PB H2BO CONECT O3B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A B1A O2A O5' CONECT B1A 4 PA H1B H2B H3B CONECT O2A 2 PA H2AO CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1'C CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 HC6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 HCA1 HCA2 HCA3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3'C CONECT O3' 2 C3' H3'O CONECT H1BO 1 O1B CONECT H2BO 1 O2B CONECT H1B 1 B1A CONECT H2B 1 B1A CONECT H3B 1 B1A CONECT H2AO 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H1'C 1 C1' CONECT HC6 1 C6 CONECT HN3 1 N3 CONECT HCA1 1 C5A CONECT HCA2 1 C5A CONECT HCA3 1 C5A CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'C 1 C3' CONECT H3'O 1 O3' END HET TBD 44 HETNAM TBD 2*-DEOXY-THYMIDINE-5*-ALPHA BORANO DIPHOSPHATE (ISOMER HETNAM 2 TBD RP) FORMUL TBD C10 H19 B1 N2 O10 P2 RESIDUE TBE 34 CONECT S1 4 O12 O13 C2 HS1 CONECT O12 1 S1 CONECT O13 1 S1 CONECT C2 4 S1 C3 C20 C14 CONECT C3 4 C2 N4 C9 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H5 CONECT C20 4 C2 H201 H202 H203 CONECT C14 4 C2 N15 H141 H142 CONECT N15 3 C14 N16 C19 CONECT N16 2 N15 N17 CONECT N17 2 N16 C18 CONECT C18 3 N17 C19 H18 CONECT C19 3 N15 C18 H19 CONECT C9 3 C3 O10 O11 CONECT O10 2 C9 H10 CONECT O11 1 C9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H10 1 O10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HS1 1 S1 END HET TBE 34 HETNAM TBE TAZOBACTAM INTERMEDIATE FORMUL TBE C10 H14 N4 O5 S1 RESIDUE TBF 17 CONECT C 3 O1 O H CONECT O1 1 C CONECT O 2 C C' CONECT C' 4 O C1 C2 C3 CONECT C1 4 C' H11 H12 H13 CONECT C2 4 C' H21 H22 H23 CONECT C3 4 C' H31 H32 H33 CONECT H 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET TBF 17 HETSYN TBF TERTIARY BUTOXY CARBONYL HETNAM TBF TERT-BUTYL FORMATE FORMUL TBF C5 H10 O2 RESIDUE TBG 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HXT 1 OXT END HET TBG 22 HETNAM TBG 3-methyl-L-valine FORMUL TBG C6 H13 N1 O2 RESIDUE TBH 90 CONECT O43 1 C27 CONECT C27 3 O43 O42 C6 CONECT O42 2 C27 H421 CONECT C6 3 C27 C5 C1 CONECT C5 3 C6 C4 H51 CONECT C1 3 C6 O9 C2 CONECT O9 2 C1 C23 CONECT C23 4 O9 C24 H231 H232 CONECT C24 3 C23 O25 O26 CONECT O25 1 C24 CONECT O26 2 C24 H261 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C5 C3 C7 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C11 N10 H81 CONECT C11 4 C8 N13 O14 H111 CONECT N13 3 C11 C15 H131 CONECT C15 4 N13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O14 2 C11 H141 CONECT N10 3 C8 C12 H101 CONECT C12 4 N10 O20 C21 H121 CONECT O20 2 C12 H201 CONECT C21 4 C12 N22 C28 H211 CONECT N22 3 C21 C35 H221 CONECT C35 4 N22 O36 O37 H351 CONECT O36 2 C35 H361 CONECT O37 2 C35 C38 CONECT C38 4 O37 C40 C39 C41 CONECT C40 4 C38 H401 H402 H403 CONECT C39 4 C38 H391 H392 H393 CONECT C41 4 C38 H411 H412 H413 CONECT C28 4 C21 C29 H281 H282 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C29 C33 H341 CONECT H421 1 O42 CONECT H51 1 C5 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 O26 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H111 1 C11 CONECT H131 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H141 1 O14 CONECT H101 1 N10 CONECT H121 1 C12 CONECT H201 1 O20 CONECT H211 1 C21 CONECT H221 1 N22 CONECT H351 1 C35 CONECT H361 1 O36 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 END HET TBH 90 HETSYN TBH PNU177836 HETNAM TBH 5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY- HETNAM 2 TBH 3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2 HETNAM 3 TBH -CARBOXYMETHOXY-BENZOIC ACID FORMUL TBH C31 H47 N3 O9 RESIDUE TBI 34 CONECT C18 3 C19 N15 H18 CONECT C19 3 C18 N17 H19 CONECT N17 2 C19 N16 CONECT N16 2 N17 N15 CONECT N15 3 C18 N16 C14 CONECT C14 4 N15 C2 H141 H142 CONECT C2 4 C14 S1 C20 C3 CONECT S1 4 C2 O12 O13 HS1 CONECT O12 1 S1 CONECT O13 1 S1 CONECT C20 4 C2 H201 H202 H203 CONECT C3 4 C2 C9 N4 H3 CONECT C9 3 C3 O11 O10 CONECT O11 1 C9 CONECT O10 2 C9 H10 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H77 CONECT O8 1 C7 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H3 1 C3 CONECT H10 1 O10 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H77 1 C7 CONECT HS1 1 S1 END HET TBI 34 HETNAM TBI TAZOBACTAM TRANS-ENAMINE INTERMEDIATE FORMUL TBI C10 H14 N4 O5 S1 RESIDUE TBL 30 CONECT O4 1 S1 CONECT S1 4 O4 O3 N1 C3 CONECT O3 1 S1 CONECT N1 3 S1 C2 HN1 CONECT C2 4 N1 C10 C1 H2 CONECT C10 4 C2 H10 H10A H10B CONECT C1 3 C2 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 HO1 CONECT C3 3 S1 C4 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C8 O5 CONECT C8 3 C6 C9 H8 CONECT C9 3 C3 C8 H9 CONECT O5 2 C6 C7 CONECT C7 4 O5 H7 H7A H7B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET TBL 30 HETSYN TBL (R)-2-(4-methoxyphenylsulfonamido)propanoic acid HETNAM TBL N-[(4-methoxyphenyl)sulfonyl]-D-alanine FORMUL TBL C10 H13 N1 O5 S1 RESIDUE TBM 36 CONECT N 3 CT CN CA CONECT CT 4 N HCT1 HCT2 HCT3 CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 CE HD22 HD23 CONECT CE 3 CD2 CZ HE CONECT CZ 3 CE CH HZ CONECT CH 4 CZ HH1 HH2 HH3 CONECT HCT1 1 CT CONECT HCT2 1 CT CONECT HCT3 1 CT CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG2 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE 1 CE CONECT HZ 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET TBM 36 HETNAM TBM 4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE FORMUL TBM C11 H21 N1 O3 RESIDUE TBN 33 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 H8 CONECT C7 3 C8 C5 H7 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 HN61 HN62 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET TBN 33 HETSYN TBN 7-DEAZAADENOSINE HETNAM TBN '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETH HETNAM 2 TBN YL-TETRAHYDRO-FURAN-3,4-DIOL FORMUL TBN C11 H14 N4 O4 RESIDUE TBO 41 CONECT N1 3 C1A C2 HN1 CONECT C1A 3 N1 C3A C10 CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C3A C4 CONECT C3A 3 C1A N3 C7A CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 N6 C11 H5 CONECT N6 3 C5 C7 C12 CONECT C7 4 N6 C7A H71 H72 CONECT C7A 3 C3A C7 C8 CONECT C8 3 C7A CL8 C9 CONECT CL8 1 C8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1A C9 H10 CONECT C11 4 C5 H111 H112 H113 CONECT C12 4 N6 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET TBO 41 HETSYN TBO TBO 8; TIBO R86183 HETNAM TBO 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA HETNAM 2 TBO HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE FORMUL TBO C16 H20 Cl1 N3 S1 RESIDUE TBP 13 CONECT O1 2 C1 H1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 BR2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 BR6 CONECT BR2 1 C2 CONECT BR4 1 C4 CONECT BR6 1 C6 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 END HET TBP 13 HETNAM TBP 2,4,6-TRIBROMOPHENOL FORMUL TBP C6 H3 Br3 O1 RESIDUE TBR 18 CONECT BR1 2 TA1 TA2 CONECT BR2 2 TA1 TA3 CONECT BR3 2 TA1 TA5 CONECT BR4 2 TA1 TA6 CONECT BR5 2 TA2 TA3 CONECT BR6 2 TA3 TA5 CONECT BR7 2 TA4 TA5 CONECT BR8 2 TA4 TA6 CONECT BR9 2 TA2 TA4 CONECT BRA 2 TA3 TA4 CONECT BRB 2 TA5 TA6 CONECT BRC 2 TA2 TA6 END HET TBR 18 HETSYN TBR DODECABROMOHEXATANTALUM HETNAM TBR HEXATANTALUM DODECABROMIDE FORMUL TBR Br12 Ta6 RESIDUE TBS 14 CONECT C1 3 C2 C4 BR11 CONECT C2 3 C1 C3 BR12 CONECT C3 3 C2 C7 BR13 CONECT C4 3 C1 C6 BR10 CONECT N5 3 C6 N9 H51 CONECT C6 3 C4 N5 C7 CONECT C7 3 C3 C6 N8 CONECT N8 2 C7 N9 CONECT N9 2 N5 N8 CONECT BR10 1 C4 CONECT BR11 1 C1 CONECT BR12 1 C2 CONECT BR13 1 C3 CONECT H51 1 N5 END HET TBS 14 HETSYN TBS TETRABROMO-2-BENZOTRIAZOLE HETNAM TBS 4,5,6,7-TETRABROMOBENZOTRIAZOLE FORMUL TBS C6 H1 Br4 N3 RESIDUE TBT 37 CONECT C4C 4 C9C C4A H4C1 H4C2 CONECT C9C 4 C4C O3 C8B H9C CONECT O3 2 C9C H3 CONECT C8B 4 C9C O2 C3B H8B CONECT O2 2 C8B HO2 CONECT C3B 4 C8B O1 C3A H3B CONECT O1 2 C3B H1 CONECT C3A 3 C3B C4A C10 CONECT C2A 3 C1A C5B H2A CONECT C4A 3 C4C C3A C5A CONECT C1A 3 C2A C11 H1A CONECT C5A 3 C4A C4B H5A CONECT C4B 3 C5A C9B C11 CONECT C6A 3 C7A C5B H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C9A H8A CONECT C5B 3 C2A C6A C9B CONECT C9B 3 C4B C5B C9A CONECT C11 3 C1A C4B C10 CONECT C9A 3 C8A C9B H9A CONECT C10 3 C3A C11 H10 CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H9C 1 C9C CONECT H3 1 O3 CONECT H8B 1 C8B CONECT HO2 1 O2 CONECT H3B 1 C3B CONECT H1 1 O1 CONECT H2A 1 C2A CONECT H1A 1 C1A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H10 1 C10 END HET TBT 37 HETNAM TBT 8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRACENE-8,9,10-TRIOL FORMUL TBT C18 H16 O3 RESIDUE TBU 15 CONECT O 2 C HO CONECT C 4 O C1 C2 C3 CONECT C1 4 C H11 H12 H13 CONECT C2 4 C H21 H22 H23 CONECT C3 4 C H31 H32 H33 CONECT HO 1 O CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET TBU 15 HETSYN TBU 2-METHYL-2-PROPANOL HETNAM TBU TERTIARY-BUTYL ALCOHOL FORMUL TBU C4 H10 O1 RESIDUE TBV 93 CONECT CHA 4 C1A C4D HHA1 HHA2 CONECT CHB 3 C4A C1B HHB CONECT CHD 4 C4C C1D HHD1 HHD2 CONECT NA 3 C1A C4A HA1 CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT NB 3 C1B C4B HB CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 NB C3B OB CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 C1C C4C HC CONECT C1C 3 NC C2C OC CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 C1D C4D HD CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT OC 2 C1C C44 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT C46 4 C44 H461 H462 H463 CONECT CGD 3 CBD O2D O1D CONECT O2D 1 CGD CONECT O1D 2 CGD H1D CONECT C47 4 C44 H471 H472 H473 CONECT C44 4 OC C46 C47 C45 CONECT OB 1 C4B CONECT C45 4 C44 H451 H452 H453 CONECT HHA1 1 CHA CONECT HHA2 1 CHA CONECT HHB 1 CHB CONECT HHD1 1 CHD CONECT HHD2 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HB 1 NB CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HC 1 NC CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HD 1 ND CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT H471 1 C47 CONECT H472 1 C47 CONECT H473 1 C47 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HA1 1 NA END HET TBV 93 HETSYN TBV BILIVERDIN HETNAM TBV 3-[2-[[3-(2-CARBOXYETHYL)-5-[[3-ETHENYL-4-METHYL-5-[(2- HETNAM 2 TBV METHYLPROPAN-2-YL)OXY]-1H-PYRROL-2-YL]METHYL]-4-METHYL- HETNAM 3 TBV 1H-PYRROL-2-YL]METHYL]-5-[(Z)-(4-ETHENYL-3-METHYL-5-OXO HETNAM 4 TBV -PYRROL-2-YLIDENE)METHYL]-4-METHYL-1H-PYRROL-3-YL]PROPA HETNAM 5 TBV NOIC ACID FORMUL TBV C37 H46 N4 O6 RESIDUE TBY 40 CONECT C11 4 C10 C12 H11 H11A CONECT C10 4 C11 SN1 H10 H10A CONECT SN1 3 C10 C2 C6 CONECT C2 4 SN1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 SN1 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 END HET TBY 40 HETSYN TBY tributyltin HETNAM TBY tributylstannanyl FORMUL TBY C12 H27 Sn1 RESIDUE TBZ 70 CONECT N1 4 C1 HN11 HN12 HN13 CONECT C1 4 N1 C2 C4 H1 CONECT C2 4 C1 N2 H21 H22 CONECT N2 3 C2 C3 C5 CONECT C3 4 N2 C4 H31A H32 CONECT C4 4 C1 C3 H41 H42 CONECT C5 3 N2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N3 CONECT C8 3 C7 C9 N4 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N3 3 C7 C11 HN3 CONECT C11 3 N3 N4 C12 CONECT N4 2 C8 C11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 N5 CONECT C15 3 C14 C16 N6 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT N5 3 C14 C18 HN5 CONECT C18 3 N5 N6 C19 CONECT N6 2 C15 C18 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N7 CONECT C22 3 C21 C23 N8 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT N7 3 C21 C25 HN7 CONECT C25 3 N7 N8 C26 CONECT N8 2 C22 C25 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 O1 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT O1 2 C29 C32 CONECT C32 4 O1 H321 H322 H323 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN3 1 N3 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN5 1 N5 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN7 1 N7 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET TBZ 70 HETSYN TBZ TRIBIZ; TRIS(BENZIMIDAZOLE) DERIVATIVE HETNAM TBZ 2''-(4-METHOXYPHENYL)-5-(3-AMINO-1-PYRROLIDINYL)-2,5',2 HETNAM 2 TBZ ',5''-TRI-BENZIMIDAZOLE FORMUL TBZ C32 H29 N8 O1 1+ RESIDUE TC0 55 CONECT C1 4 C2 C3 H11C H12C CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C1 C2 N1 H3 CONECT N1 3 C3 C4 H1 CONECT C4 4 N1 C5 H41C H42C CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 N2 CONECT N2 3 C8 C11 H2 CONECT C11 3 N2 C12 N4 CONECT C12 3 C11 C13 H12 CONECT N4 2 C11 N3 CONECT N3 3 N4 C13 HA CONECT C13 3 C12 N3 C14 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C18 C16 C20 CONECT C20 3 C17 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O2 C24 CONECT O2 2 C23 HB CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 O1 CONECT O1 2 C25 HC CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT H1 1 N1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H12 1 C12 CONECT HA 1 N3 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HB 1 O2 CONECT H24 1 C24 CONECT HC 1 O1 END HET TC0 55 HETNAM TC0 4'-[5-[[3-[(CYCLOPROPYLAMINO)METHYL]PHENYL]AMINO]-1H-PY HETNAM 2 TC0 RAZOL-3-YL]-[1,1'-BIPHENYL]-2,4-DIOL FORMUL TC0 C25 H24 N4 O2 RESIDUE TC1 43 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C4' C1' CONECT N1 3 C1' C2 C14 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C13 N5 CONECT C6 3 N5 C11 C7 CONECT C14 3 N1 C13 H14 CONECT C13 3 C4 C14 S12 CONECT N5 3 C4 C6 H5 CONECT C11 3 C6 S12 C10 CONECT S12 2 C13 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H14 1 C14 CONECT H5 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET TC1 43 HETNAM TC1 3-(5-PHOSPHO-2-DEOXY-BETA-D-RIBOFURANOSYL)-2-OXO-1,3-DI HETNAM 2 TC1 AZA-PHENOTHIAZINE FORMUL TC1 C15 H16 N3 O7 P1 S1 RESIDUE TC2 69 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O14 CONECT C3 3 C2 C4 O15 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 HN9 CONECT C10 4 N9 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 C18 CONECT C13 4 N12 C16 H13 H13A CONECT O14 2 C2 HO14 CONECT O15 2 C3 HO15 CONECT C16 4 C13 N17 H16 H16A CONECT N17 3 C16 C31 HN17 CONECT C18 4 N12 C19 H18 H18A CONECT C19 4 C18 N20 H19 H19A CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 N24 C28 CONECT N24 3 C23 C25 O29 CONECT C25 3 N24 C26 O30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O29 2 N24 HO29 CONECT O30 1 C25 CONECT C31 3 N17 O32 C33 CONECT O32 1 C31 CONECT C33 3 C31 C34 C38 CONECT C34 3 C33 C35 O39 CONECT C35 3 C34 C36 O40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT O39 2 C34 HO39 CONECT O40 2 C35 HO40 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO14 1 O14 CONECT HO15 1 O15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN20 1 N20 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HO29 1 O29 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HO39 1 O39 CONECT HO40 1 O40 END HET TC2 69 HETSYN TC2 Tren bis-2,3-catecholamido mono-N-hydroxypyridin-2-one- HETSYN 2 TC2 6-amide HETNAM TC2 N-{2-[bis(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl HETNAM 2 TC2 )amino]ethyl}-1-hydroxy-6-oxo-1,6-dihydropyridine-2-car HETNAM 3 TC2 boxamide FORMUL TC2 C26 H29 N5 O9 RESIDUE TC3 18 CONECT C2 4 C1 H21C H22C H23C CONECT C1 4 C2 O3 H11C H12C CONECT O3 2 C1 P CONECT P 4 O3 O2 N OXT CONECT O2 1 P CONECT N 3 P C3 HN1 CONECT C3 4 N H31C H32C H33C CONECT OXT 2 P HXT CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HN1 1 N CONECT HXT 1 OXT CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 END HET TC3 18 HETNAM TC3 ETHYL HYDROGEN METHYLAMIDOPHOSPHATE FORMUL TC3 C3 H10 N1 O3 P1 RESIDUE TC4 61 CONECT C1 4 C2 P1 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 4 C6 O2 H51 H52 CONECT C6 4 C5 C12 O3 H6 CONECT C7 3 N1 O3 O4 CONECT C8 4 C9 N1 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C6 O5 H121 H122 CONECT C13 3 N2 O5 O6 CONECT C14 4 C15 N2 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT N1 3 C7 C8 H1 CONECT N2 3 C13 C14 H2 CONECT O1 1 P1 CONECT O2 2 C5 P1 CONECT O3 2 C6 C7 CONECT O4 1 C7 CONECT O5 2 C12 C13 CONECT O6 1 C13 CONECT P1 4 C1 O1 O2 HP1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H1 1 N1 CONECT H2 1 N2 CONECT HP1 1 P1 END HET TC4 61 HETNAM TC4 BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLCARBAMOYLOXY-PROPYL HETNAM 2 TC4 ESTER GROUP FORMUL TC4 C17 H35 N2 O6 P1 RESIDUE TC5 24 CONECT C5 4 C4 H51C H52C H53C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 N H31C H32C CONECT N 3 C3 P H CONECT P 4 N O2 O3 OXT CONECT O2 1 P CONECT O3 2 P C1 CONECT C1 4 O3 C2 H11C H12C CONECT C2 4 C1 H21C H22C H23C CONECT OXT 2 P HXT CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H 1 N CONECT HXT 1 OXT CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 END HET TC5 24 HETNAM TC5 ETHYL HYDROGEN PROPYLAMIDOPHOSPHATE FORMUL TC5 C5 H14 N1 O3 P1 RESIDUE TC6 95 CONECT C1 3 O1 C2 S1P CONECT O1 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 H6 H6A H6B CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5B CONECT C1B 4 C2B O4B N9A H1B CONECT S1P 2 C1 C2P CONECT C2A 3 N1A N3A H2A CONECT O2A 1 P1A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 1 P2A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 P1A C5B CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 1 P3B CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 1 P3B CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1B C4A C8A CONECT O9A 1 P3B CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4B 1 C4B CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT HN8P 1 N8P CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET TC6 95 HETNAM TC6 (2E)-Hexenoyl-CoA FORMUL TC6 C27 H40 N7 O17 P3 S1 4- RESIDUE TC7 13 CONECT C1 3 C2 C6 CL5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 CL1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL3 CONECT CL1 1 C4 CONECT CL3 1 C6 CONECT O1 2 C3 H1 CONECT CL5 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 O1 END HET TC7 13 HETNAM TC7 2,4,5-trichlorophenol FORMUL TC7 C6 H3 Cl3 O1 RESIDUE TC8 31 CONECT C1 4 S2 H1 H1A H1B CONECT S2 2 C1 C3 CONECT C3 3 S2 N4 N13 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 C11 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C3 C11 C14 CONECT C14 3 N13 C15 C20 CONECT C15 3 C14 F16 C17 CONECT F16 1 C15 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C14 C19 F21 CONECT F21 1 C20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET TC8 31 HETSYN TC8 3-(2,6-difluorophenyl)-2-(methylsulfanyl)quinazolin-4(3 HETSYN 2 TC8 H)-one HETNAM TC8 3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-o HETNAM 2 TC8 ne FORMUL TC8 C15 H10 F2 N2 O1 S1 RESIDUE TC9 87 CONECT N1 4 C2 C6 C43 H1 CONECT C2 4 N1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 4 N1 C5 C36 H6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 O37 CONECT C9 3 C8 C10 O11 CONECT C10 3 C5 C9 H10 CONECT O11 2 C9 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 O39 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C18 N20 C24 H19 CONECT N20 4 C19 C21 C44 C45 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 C28 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C27 O40 CONECT C27 3 C26 C28 O42 CONECT C28 3 C24 C27 O29 CONECT O29 2 C28 C30 CONECT C30 3 O29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C36 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT C36 4 C6 C33 H361 H362 CONECT O37 2 C8 C38 CONECT C38 4 O37 H381 H382 H383 CONECT O39 2 C13 H39 CONECT O40 2 C26 C41 CONECT C41 4 O40 H411 H412 H413 CONECT O42 2 C27 H42 CONECT C43 4 N1 H431 H432 H433 CONECT C44 4 N20 H441 H442 H443 CONECT C45 4 N20 H451 H452 H453 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H6 1 C6 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H39 1 O39 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H25 1 C25 CONECT H42 1 O42 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H1 1 N1 END HET TC9 87 HETNAM TC9 D-TUBOCURARINE FORMUL TC9 C37 H42 N2 O6 2+ RESIDUE TCA 19 CONECT C1 3 O OXT C2 CONECT O 1 C1 CONECT OXT 2 C1 HXT CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C31 H3 CONECT C31 3 C3 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT HXT 1 OXT CONECT H2 1 C2 CONECT H3 1 C3 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET TCA 19 HETNAM TCA PHENYLETHYLENECARBOXYLIC ACID FORMUL TCA C9 H8 O2 RESIDUE TCB 45 CONECT C1 4 C2 O5 S4' H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' S4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT S4' 2 C1 C4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' END HET TCB 45 HETNAM TCB THIOCELLOBIOSE FORMUL TCB C12 H22 O10 S1 RESIDUE TCC 25 CONECT C12 3 C11 C7 H12C CONECT C11 3 C12 CL2 C10 CONECT CL2 1 C11 CONECT C10 3 C11 C9 H10C CONECT C9 3 C10 CL1 C8 CONECT CL1 1 C9 CONECT C8 3 C9 N1 C7 CONECT N1 3 C8 C4 HN1 CONECT C4 3 N1 C5 C3 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 C1 HC6 CONECT C1 3 C6 C2 HC1 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C4 C2 O1 CONECT O1 2 C3 HO1 CONECT C7 3 C12 C8 HC7 CONECT H12C 1 C12 CONECT H10C 1 C10 CONECT HN1 1 N1 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO1 1 O1 CONECT HC7 1 C7 END HET TCC 25 HETNAM TCC 2-(2,4-DICHLORO-PHENYLAMINO)-PHENOL FORMUL TCC C12 H9 Cl2 N1 O1 RESIDUE TCD 32 CONECT C1 3 O21 C2 C6 CONECT O21 2 C1 C22 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O31 C5 CONECT O31 2 C4 C32 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C22 3 O21 N23 C27 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C24 CL25 C26 CONECT CL25 1 C25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 CL27 CONECT CL27 1 C27 CONECT C32 3 O31 N33 C37 CONECT N33 2 C32 C34 CONECT C34 3 N33 C35 H34 CONECT C35 3 C34 CL35 C36 CONECT CL35 1 C35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 CL37 CONECT CL37 1 C37 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H34 1 C34 CONECT H36 1 C36 END HET TCD 32 HETNAM TCD 3,5-DICHLORO-2-{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY]PHENOX HETNAM 2 TCD Y}PYRIDINE FORMUL TCD C16 H8 Cl4 N2 O2 RESIDUE TCE 31 CONECT O16 1 C14 CONECT C14 3 O16 O15 C5 CONECT O15 2 C14 HO15 CONECT C5 4 C14 C2 H5 H5A CONECT C2 4 C5 P H2 H2A CONECT P 3 C2 C3 C1 CONECT C3 4 P C6 H3 H3A CONECT C6 4 C3 C8 H6 H6A CONECT C8 3 C6 O10 O9 CONECT O10 1 C8 CONECT O9 2 C8 HO9 CONECT C1 4 P C4 H1 H1A CONECT C4 4 C1 C11 H4 H4A CONECT C11 3 C4 O12 O13 CONECT O12 2 C11 HO12 CONECT O13 1 C11 CONECT HO15 1 O15 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO9 1 O9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO12 1 O12 END HET TCE 31 HETSYN TCE 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid HETNAM TCE 3,3',3''-phosphanetriyltripropanoic acid FORMUL TCE C9 H15 O6 P1 RESIDUE TCF 22 CONECT C1B 3 O1B C2B NXT CONECT O1B 1 C1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B CB1 H3B1 H3B2 CONECT CB1 3 C3B CB2 CB6 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB4 3 CB3 CB5 BR CONECT BR 1 CB4 CONECT NXT 3 C1B HXT1 HXT2 CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT HXT1 1 NXT CONECT HXT2 1 NXT CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT HB2 1 CB2 CONECT HB6 1 CB6 CONECT HB3 1 CB3 CONECT HB5 1 CB5 END HET TCF 22 HETSYN TCF PARA-BROMO-CIS-2-PHENYLCYCLOPROPYL-1-AMINE HETNAM TCF 3-(4-BROMOPHENYL)PROPANAMIDE FORMUL TCF C9 H10 Br1 N1 O1 RESIDUE TCG 116 CONECT O73 1 C73 CONECT C73 3 O73 C83 N23 CONECT C83 4 C73 H1 H2 H3 CONECT N23 3 C73 C23 H4 CONECT C23 4 N23 C33 C13 H5 CONECT C33 4 C23 O33 C43 H6 CONECT O33 2 C33 H7 CONECT C43 4 C33 C53 O43 H8 CONECT C53 4 C43 C63 O53 H9 CONECT C63 4 C53 O63 H10 H11 CONECT O63 2 C63 H12 CONECT O53 2 C53 C13 CONECT C13 4 C23 O53 O13 H13 CONECT O13 2 C13 H14 CONECT O43 2 C43 C12 CONECT C12 4 O43 O52 C22 H15 CONECT O52 2 C12 C52 CONECT C52 4 O52 C62 C42 H16 CONECT C62 4 C52 O62 H17 H18 CONECT O62 2 C62 H19 CONECT C42 4 C52 C32 O42 H20 CONECT C32 4 C42 O32 C22 H21 CONECT O32 2 C32 H22 CONECT C22 4 C12 C32 N22 H23 CONECT N22 3 C22 C72 H24 CONECT C72 3 N22 C82 O72 CONECT C82 4 C72 H25 H26 H27 CONECT O72 1 C72 CONECT O42 2 C42 C11 CONECT C11 4 O42 O51 C21 H28 CONECT O51 2 C11 C51 CONECT C51 4 O51 C61 C41 H29 CONECT C61 4 C51 O61 H30 H31 CONECT O61 2 C61 H32 CONECT C41 4 C51 C31 O41 H33 CONECT C31 4 C41 O31 C21 H34 CONECT O31 2 C31 H35 CONECT C21 4 C11 C31 N21 H36 CONECT N21 3 C21 C71 H37 CONECT C71 3 N21 C81 O71 CONECT C81 4 C71 H38 H39 H40 CONECT O71 1 C71 CONECT O41 2 C41 C1 CONECT C1 4 O41 C2 O5 H41 CONECT C2 4 C1 N2 C3 H42 CONECT N2 4 C2 C9 C8 C7 CONECT C9 4 N2 H43 H44 H45 CONECT C8 4 N2 H46 H47 H48 CONECT C7 4 N2 H49 H50 H51 CONECT C3 4 C2 O3 C4 H52 CONECT O3 2 C3 H53 CONECT C4 4 C3 O4 C5 H54 CONECT O4 2 C4 H55 CONECT C5 4 C4 O5 C6 H56 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H57 H58 CONECT O6 2 C6 H59 CONECT H1 1 C83 CONECT H2 1 C83 CONECT H3 1 C83 CONECT H4 1 N23 CONECT H5 1 C23 CONECT H6 1 C33 CONECT H7 1 O33 CONECT H8 1 C43 CONECT H9 1 C53 CONECT H10 1 C63 CONECT H11 1 C63 CONECT H12 1 O63 CONECT H13 1 C13 CONECT H14 1 O13 CONECT H15 1 C12 CONECT H16 1 C52 CONECT H17 1 C62 CONECT H18 1 C62 CONECT H19 1 O62 CONECT H20 1 C42 CONECT H21 1 C32 CONECT H22 1 O32 CONECT H23 1 C22 CONECT H24 1 N22 CONECT H25 1 C82 CONECT H26 1 C82 CONECT H27 1 C82 CONECT H28 1 C11 CONECT H29 1 C51 CONECT H30 1 C61 CONECT H31 1 C61 CONECT H32 1 O61 CONECT H33 1 C41 CONECT H34 1 C31 CONECT H35 1 O31 CONECT H36 1 C21 CONECT H37 1 N21 CONECT H38 1 C81 CONECT H39 1 C81 CONECT H40 1 C81 CONECT H41 1 C1 CONECT H42 1 C2 CONECT H43 1 C9 CONECT H44 1 C9 CONECT H45 1 C9 CONECT H46 1 C8 CONECT H47 1 C8 CONECT H48 1 C8 CONECT H49 1 C7 CONECT H50 1 C7 CONECT H51 1 C7 CONECT H52 1 C3 CONECT H53 1 O3 CONECT H54 1 C4 CONECT H55 1 O4 CONECT H56 1 C5 CONECT H57 1 C6 CONECT H58 1 C6 CONECT H59 1 O6 END HET TCG 116 HETSYN TCG TMG-chitotriomycin HETNAM TCG 2-deoxy-2-(trimethylammonio)-beta-D-glucopyranosyl-(1-> HETNAM 2 TCG 4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4) HETNAM 3 TCG -2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2 HETNAM 4 TCG -(acetylamino)-2-deoxy-beta-D-glucopyranose FORMUL TCG C33 H59 N4 O20 1+ RESIDUE TCH 80 CONECT C1 4 C2 C10 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 O12 C13 H12 CONECT O12 2 C12 HO12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT O1S 1 S26 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H37 CONECT C23 4 C22 C24 H23 H39 CONECT C24 3 C23 N24 O24 CONECT N24 3 C24 C25 HN24 CONECT O24 1 C24 CONECT C25 4 N24 C26 H25 H25A CONECT C26 4 C25 S26 H26 H26A CONECT S26 4 O1S C26 O2S O3S CONECT O2S 1 S26 CONECT O3S 2 S26 HO3S CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H37 1 C22 CONECT H23 1 C23 CONECT H39 1 C23 CONECT HN24 1 N24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO3S 1 O3S END HET TCH 80 HETNAM TCH TAUROCHOLIC ACID FORMUL TCH C26 H45 N1 O7 S1 RESIDUE TCI 53 CONECT C1 3 C2 C6 H1 CONECT O1 2 C6 C13 CONECT C2 3 C1 C3 C17 CONECT O2 2 C4 HO2 CONECT C3 3 C2 C4 H3 CONECT C4 3 O2 C3 C5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 O1 C5 CONECT C7 4 C5 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C16 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C7 C11 C13 H12 CONECT C13 4 O1 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 C9 H16 H16A H16B CONECT C17 4 C2 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 H21 H21A H21B CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET TCI 53 HETSYN TCI Tetrahydrocannabinol HETNAM TCI (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahyd HETNAM 2 TCI ro-6H-benzo[c]chromen-1-ol FORMUL TCI C21 H30 O2 RESIDUE TCK 42 CONECT S 4 O1S O2S C1 N CONECT O1S 1 S CONECT O2S 1 S CONECT C1 3 S C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 H1 H2A H3A CONECT N 3 S CA H CONECT CA 4 N C CB HA CONECT C 3 CA O CM CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE HZ1 HZ2 CONECT CM 4 C CL1 HM1 HM2 CONECT CL1 1 CM CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C7 CONECT H2A 1 C7 CONECT H3A 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HM1 1 CM CONECT HM2 1 CM END HET TCK 42 HETSYN TCK Tos-Lys-CH2Cl HETNAM TCK N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzene HETNAM 2 TCK sulfonamide FORMUL TCK C14 H21 Cl1 N2 O3 S1 RESIDUE TCL 24 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 CL14 CONECT C6 3 C1 C5 O17 CONECT C5 3 C6 C4 O7 CONECT C4 3 C5 C3 H41 CONECT C3 3 C2 C4 H31 CONECT C11 3 C10 C12 CL15 CONECT C10 3 C11 C9 H101 CONECT C9 3 C10 C8 CL16 CONECT C8 3 C9 C13 O7 CONECT C12 3 C11 C13 H121 CONECT C13 3 C8 C12 H131 CONECT O7 2 C5 C8 CONECT CL14 1 C2 CONECT CL15 1 C11 CONECT CL16 1 C9 CONECT O17 2 C6 H171 CONECT H11 1 C1 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H171 1 O17 END HET TCL 24 HETNAM TCL TRICLOSAN FORMUL TCL C12 H7 Cl3 O2 RESIDUE TCM 27 CONECT C1 4 C2 C6 C7 C10 CONECT C2 3 C1 C3 S2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C1 C4 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C1 H101 H102 H103 CONECT S2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET TCM 27 HETNAM TCM THIOCAMPHOR FORMUL TCM C10 H16 S1 RESIDUE TCN 9 CONECT NI 4 C1 C2 C3 C4 CONECT C1 2 NI N1 CONECT N1 1 C1 CONECT C2 2 NI N2 CONECT N2 1 C2 CONECT C3 2 NI N3 CONECT N3 1 C3 CONECT C4 2 NI N4 CONECT N4 1 C4 END HET TCN 9 HETNAM TCN TETRACYANONICKELATE ION FORMUL TCN C4 N4 Ni1 2- RESIDUE TCO 40 CONECT N 3 CA C1 HN CONECT CA 4 N C CB HA CONECT C 3 CA O HC CONECT O 1 C CONECT CG2 4 CD2 CB HG21 HG22 CONECT CD2 4 CG2 CE HD21 HD22 CONECT CE 4 CD2 CD1 HE1 HE2 CONECT CD1 4 CE CG1 HD11 HD12 CONECT CG1 4 CD1 CB HG11 HG12 CONECT CB 4 CA CG2 CG1 HB CONECT C1 3 N O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C3 CONECT C4 4 C3 H41 H42 H43 CONECT C3 4 O2 C4 C6 C5 CONECT C6 4 C3 H61 H62 H63 CONECT C5 4 C3 H51 H52 H53 CONECT HN 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE1 1 CE CONECT HE2 1 CE CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HB 1 CB CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 END HET TCO 40 HETNAM TCO TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE FORMUL TCO C13 H23 N1 O3 RESIDUE TCP 34 CONECT CP 4 O5' HP1 HP2 HP3 CONECT O5' 2 CP C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HP1 1 CP CONECT HP2 1 CP CONECT HP3 1 CP CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET TCP 34 HETNAM TCP 5'-METHYLTHYMIDINE FORMUL TCP C11 H16 N2 O5 RESIDUE TCQ 43 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA C1 HB2 HB3 CONECT C1 3 CB C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 C7 HN5 CONECT C7 4 N5 C9 C8 H7 CONECT C9 4 C7 C8 H92 H91 CONECT C8 4 C7 C9 C10 H8 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C6 3 C1 C5 H6 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT H3 1 C3 CONECT HO4 1 O4 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H6 1 C6 CONECT HXT 1 OXT END HET TCQ 43 HETNAM TCQ (1S,2R)-N-{(1E)-5-[(2S)-2-amino-2-carboxyethyl]-2-hydro HETNAM 2 TCQ xy-4-oxocyclohexa-2,5-dien-1-ylidene}-2-phenylcycloprop HETNAM 3 TCQ anaminium FORMUL TCQ C18 H19 N2 O4 1+ RESIDUE TCR 28 CONECT N 3 CA C9 HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CD1 3 CG NE1 C9 CONECT NE1 3 CE2 CD1 HNE CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT C9 4 N CD1 H91 H92 CONECT C 3 CA OXT O1 CONECT OXT 2 C HXT CONECT O1 1 C CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HE3 1 CE3 CONECT HNE 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HXT 1 OXT END HET TCR 28 HETNAM TCR CYCLOMETHYLTRYPTOPHAN FORMUL TCR C12 H12 N2 O2 RESIDUE TCT 31 CONECT C16 3 C15 C11 H16C CONECT C15 3 C16 C14 H15C CONECT C14 3 C15 C13 O2 CONECT C13 3 C14 C12 H13C CONECT C12 3 C13 C11 C7 CONECT C11 3 C16 C12 C10 CONECT C10 3 C11 C9 H10C CONECT C9 3 C10 O3 C8 CONECT O3 2 C9 HO3 CONECT C8 3 C9 C7 HC8 CONECT C7 3 C12 C8 HC7 CONECT O2 2 C14 C3 CONECT C3 3 O2 C4 C2 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C5 CL1 C1 CONECT CL1 1 C6 CONECT C1 3 C6 C2 HC1 CONECT C2 3 C3 C1 O1 CONECT O1 2 C2 HO1 CONECT H16C 1 C16 CONECT H15C 1 C15 CONECT H13C 1 C13 CONECT H10C 1 C10 CONECT HO3 1 O3 CONECT HC8 1 C8 CONECT HC7 1 C7 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC1 1 C1 CONECT HO1 1 O1 END HET TCT 31 HETNAM TCT 6-(4-CHLORO-2-HYDROXY-PHENOXY)-NAPHTHALEN-2-OL FORMUL TCT C16 H11 Cl1 O3 RESIDUE TCU 45 CONECT O17 2 C6 H17 CONECT C6 3 O17 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C16 C3 CONECT C16 4 C2 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 O7 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 4 C13 H141 H142 H143 CONECT H17 1 O17 CONECT H1 1 C1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET TCU 45 HETSYN TCU 2-(O-TOLYLOXY)-5-HEXYLPHENOL HETNAM TCU 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL FORMUL TCU C19 H24 O2 RESIDUE TCV 6 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 H2 CONECT C3 3 C2 CL4 CL5 CONECT CL4 1 C3 CONECT CL5 1 C3 CONECT H2 1 C2 END HET TCV 6 HETNAM TCV 1,1,2-trichloroethene FORMUL TCV C2 H1 Cl3 RESIDUE TCW 31 CONECT O13 1 C12 CONECT C12 3 O13 C4 C14 CONECT C4 3 C12 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O7 C1 CONECT O7 2 C2 HO7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N9 C1 CONECT N9 3 C6 O11 O10 CONECT O11 1 N9 CONECT O10 1 N9 CONECT C1 3 C2 C6 O8 CONECT O8 2 C1 HO8 CONECT C14 3 C12 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C20 C16 CONECT C20 4 C17 H20 H20A H20B CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H3 1 C3 CONECT HO7 1 O7 CONECT H5 1 C5 CONECT HO8 1 O8 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H16 1 C16 CONECT H15 1 C15 END HET TCW 31 HETSYN TCW (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone HETNAM TCW Tolcapone FORMUL TCW C14 H11 N1 O5 RESIDUE TCX 15 CONECT C4 4 C3 H41C H42C H43C CONECT C3 4 C4 N H31C H32C CONECT N 3 C3 P HN1 CONECT P 4 N O3 O2 OXT CONECT O3 2 P H3 CONECT O2 1 P CONECT OXT 2 P HXT CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HN1 1 N CONECT H3 1 O3 CONECT HXT 1 OXT END HET TCX 15 HETNAM TCX ethylphosphoramidic acid FORMUL TCX C2 H8 N1 O3 P1 RESIDUE TCY 41 CONECT O3P 2 P HO3P CONECT O1P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O2P 2 P HO2P CONECT C8' 4 C5' C6' H8' H8'A CONECT O5' 2 P C5' CONECT C5' 4 C8' O5' C6' C4' CONECT C6' 4 C8' C5' C7' H6' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' C7' O3' C2' CONECT C7' 4 C6' C3' H7' H7'A CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H6' 1 C6' CONECT H4' 1 C4' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HO3P 1 O3P CONECT HO2P 1 O2P END HET TCY 41 HETNAM TCY (2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydro HETNAM 2 TCY xyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H) HETNAM 3 TCY -yl dihydrogen phosphate FORMUL TCY C13 H16 N5 O6 P1 RESIDUE TCZ 12 CONECT C1 3 C2 C6 CL1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 CL5 CONECT C6 3 C1 C5 H6 CONECT CL1 1 C1 CONECT CL3 1 C3 CONECT CL5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 END HET TCZ 12 HETNAM TCZ 1,3,5-TRICHLORO-BENZENE FORMUL TCZ C6 H3 Cl3 RESIDUE TD1 39 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O10 CONECT C3 3 C2 C4 O11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C12 HN9 CONECT O10 2 C2 HO10 CONECT O11 2 C3 HO11 CONECT C12 4 N9 C13 C14 H12 CONECT C13 3 C12 O16 O17 CONECT C14 4 C12 O15 H14 H14A CONECT O15 2 C14 C24 CONECT O16 2 C13 HO16 CONECT O17 1 C13 CONECT C24 3 O15 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 N27 C28 H26 CONECT N27 3 C26 HN27 HN2A CONECT C28 4 C26 O45 H28 H28A CONECT O45 2 C28 HO45 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HO10 1 O10 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO16 1 O16 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HO45 1 O45 END HET TD1 39 HETNAM TD1 O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxyben HETNAM 2 TD1 zoyl)-L-serine FORMUL TD1 C13 H16 N2 O8 RESIDUE TD3 29 CONECT O01 2 N02 HO01 CONECT N02 3 O01 C03 C12 CONECT C03 4 N02 C04 H103 H203 CONECT C04 4 C03 C05 H104 H204 CONECT C05 4 C04 C06 H105 H205 CONECT C06 4 C05 O07 H106 H206 CONECT O07 2 C06 HO07 CONECT C12 3 N02 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 O15 H114 H214 CONECT O15 2 C14 P16 CONECT P16 4 O15 O17 O18 O19 CONECT O17 2 P16 H13 CONECT O18 2 P16 H14 CONECT O19 1 P16 CONECT HO01 1 O01 CONECT H103 1 C03 CONECT H203 1 C03 CONECT H104 1 C04 CONECT H204 1 C04 CONECT H105 1 C05 CONECT H205 1 C05 CONECT H106 1 C06 CONECT H206 1 C06 CONECT HO07 1 O07 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H13 1 O17 CONECT H14 1 O18 END HET TD3 29 HETNAM TD3 2-[hydroxy(4-hydroxybutyl)amino]-2-oxoethyl dihydrogen HETNAM 2 TD3 phosphate FORMUL TD3 C6 H14 N1 O7 P1 RESIDUE TD4 34 CONECT O01 2 N02 HO01 CONECT N02 3 O01 C03 C12 CONECT C03 4 N02 C04 H03 H03A CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 C06 H05 H05A CONECT C06 4 C05 O07 H06 H06A CONECT O07 2 C06 P08 CONECT P08 4 O07 O09 O10 O11 CONECT O09 1 P08 CONECT O10 2 P08 HO10 CONECT O11 2 P08 HO11 CONECT C12 3 N02 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 O15 H14 H14A CONECT O15 2 C14 P16 CONECT P16 4 O15 O17 O18 O19 CONECT O17 2 P16 HO17 CONECT O18 2 P16 HO18 CONECT O19 1 P16 CONECT HO01 1 O01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT HO10 1 O10 CONECT HO11 1 O11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO17 1 O17 CONECT HO18 1 O18 END HET TD4 34 HETNAM TD4 4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydrogen HETNAM 2 TD4 phosphate FORMUL TD4 C6 H15 N1 O10 P2 RESIDUE TD6 58 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C11 CONECT N3 3 C2 C4 C7' CONECT C4 3 N3 C5 CM4 CONECT C5 3 S1 C4 C6 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O7 H7 H7A CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT N1' 2 C2' C6' CONECT C11 4 C2 OL1 CLB H11 CONECT C13 4 CLB CLC H13 H13A CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 3 N1' N3' CM2 CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT N3' 2 C2' C4' CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN4' HN4A CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 N3 C5' H7' H7'A CONECT OL1 2 C11 HOL1 CONECT OL2 2 CLC HOL2 CONECT OL3 1 CLC CONECT CLB 4 C11 C13 HLB HLBA CONECT CLC 3 C13 OL2 OL3 CONECT CM2 4 C2' HM2 HM2A HM2B CONECT CM4 4 C4 HM4 HM4A HM4B CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO1B 1 O1B CONECT HO2A 1 O2A CONECT HO3B 1 O3B CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT HOL1 1 OL1 CONECT HOL2 1 OL2 CONECT HLB 1 CLB CONECT HLBA 1 CLB CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HM4 1 CM4 CONECT HM4A 1 CM4 CONECT HM4B 1 CM4 END HET TD6 58 HETNAM TD6 (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2 HETNAM 2 TD6 -{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-met HETNAM 3 TD6 hyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid FORMUL TD6 C16 H25 N4 O10 P2 S1 1+ RESIDUE TD7 57 CONECT O1B 2 PB H1B CONECT PB 4 O1B O3B O2B O3A CONECT O3B 2 PB H3B CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O7 CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C4 3 C5 CM4 N3 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT N3 3 C4 C2 C7' CONECT C2 3 S1 N3 C11 CONECT OL1 2 C11 HL1 CONECT CLB 4 C13 C11 HLB1 HLB2 CONECT CLC 3 OL2 OL3 C13 CONECT OL2 1 CLC CONECT OL3 2 CLC HL3 CONECT C7' 4 N3 C5' H7'1 H7'2 CONECT C5' 3 C7' C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT C13 4 CLB CLC H131 H132 CONECT N4' 3 C4' H4'1 H4'2 CONECT C11 3 C2 OL1 CLB CONECT H1B 1 O1B CONECT H2A 1 O2A CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HL1 1 OL1 CONECT HLB1 1 CLB CONECT HLB2 1 CLB CONECT H131 1 C13 CONECT H132 1 C13 CONECT HL3 1 OL3 CONECT H6' 1 C6' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H3B 1 O3B END HET TD7 57 HETNAM TD7 (4E)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2 HETNAM 2 TD7 -{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-met HETNAM 3 TD7 hyl-1,3-thiazol-2(3H)-ylidene}-4-hydroxybutanoic acid FORMUL TD7 C16 H24 N4 O10 P2 S1 RESIDUE TD8 61 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C8 CONECT N3 3 C2 C4 C35 CONECT C4 3 N3 C5 C4A CONECT C5 3 S1 C4 C5A CONECT C8 4 C2 C9 O9 H8 CONECT C9 4 C8 C10 H9 H9A CONECT O9 2 C8 HO9 CONECT PA 4 O1A O2A O3A O5G CONECT PB 4 O1B O2B O3A O3B CONECT N1' 2 C2' C6' CONECT C10 4 C9 C12 H10 H10A CONECT O11 2 C14 HO11 CONECT C12 4 C10 C14 H12 H12A CONECT O12 1 C14 CONECT C14 3 O11 C12 O12 CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A H2AA H2AB CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT N3' 2 C2' C4' CONECT C35 4 N3 C5' H35 H35A CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN4' HN4A CONECT C4A 4 C4 H4A H4AA H4AB CONECT C5' 3 C35 C4' C6' CONECT C5A 4 C5 C5B H5A H5AA CONECT C5B 4 C5A O5G H5B H5BA CONECT O5G 2 PA C5B CONECT C6' 3 N1' C5' H6' CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H4AB 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT HO11 1 O11 CONECT HO1B 1 O1B CONECT HO2A 1 O2A CONECT HO3B 1 O3B END HET TD8 61 HETNAM TD8 (5R)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-me HETNAM 2 TD8 thyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3- HETNAM 3 TD8 thiazol-3-ium-2-yl}-5-hydroxypentanoate FORMUL TD8 C17 H27 N4 O10 P2 S1 1+ RESIDUE TD9 61 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C8 CONECT N3 3 C2 C4 C35 CONECT C4 3 N3 C5 C4A CONECT C5 3 S1 C4 C5A CONECT C8 4 C2 C9 O9 H8 CONECT C9 4 C8 C10 H9 H9A CONECT O9 2 C8 HO9 CONECT PA 4 O1A O2A O3A O5G CONECT PB 4 O1B O2B O3A O3B CONECT N1' 2 C2' C6' CONECT C10 4 C9 C12 H10 H10A CONECT O11 2 C14 H11 CONECT C12 4 C10 C14 H12 H12A CONECT O12 1 C14 CONECT C14 3 O11 C12 O12 CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A H2AA H2AB CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT N3' 2 C2' C4' CONECT C35 4 N3 C5' H35 H35A CONECT O3A 2 PA PB CONECT O3B 1 PB CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN4' HN4A CONECT C4A 4 C4 H4A H4AA H4AB CONECT C5' 3 C35 C4' C6' CONECT C5A 4 C5 C5B H5A H5AA CONECT C5B 4 C5A O5G H5B H5BA CONECT O5G 2 PA C5B CONECT C6' 3 N1' C5' H6' CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H4A 1 C4A CONECT H4AA 1 C4A CONECT H4AB 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT H11 1 O11 CONECT HO2A 1 O2A CONECT HO1B 1 O1B CONECT HO2B 1 O2B END HET TD9 61 HETNAM TD9 (5S)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-me HETNAM 2 TD9 thyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3- HETNAM 3 TD9 thiazol-3-ium-2-yl}-5-hydroxypentanoate FORMUL TD9 C17 H27 N4 O10 P2 S1 1+ RESIDUE TDA 41 CONECT O21 2 C21 H21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 C23 H222 H221 CONECT C23 4 C22 C24 H232 H231 CONECT C24 4 C23 C25 H242 H241 CONECT C25 4 C24 C26 H252 H251 CONECT C26 4 C25 C27 H262 H261 CONECT C27 4 C26 C28 H272 H271 CONECT C28 4 C27 C29 H282 H281 CONECT C29 4 C28 C30 H292 H291 CONECT C30 4 C29 C31 H302 H301 CONECT C31 4 C30 C32 H312 H311 CONECT C32 4 C31 C33 H322 H321 CONECT C33 4 C32 H333 H332 H331 CONECT H21 1 O21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H282 1 C28 CONECT H281 1 C28 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H302 1 C30 CONECT H301 1 C30 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H333 1 C33 CONECT H332 1 C33 CONECT H331 1 C33 END HET TDA 41 HETNAM TDA N-TRIDECANOIC ACID FORMUL TDA C13 H26 O2 RESIDUE TDB 30 CONECT S1 2 C7 C14 CONECT C7 3 S1 C8 C12 CONECT C8 4 C7 H81 H82 H83 CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 B1 CONECT C14 3 S1 C13 C2 CONECT C2 3 C14 N2 H2 CONECT N2 2 C2 N1 CONECT N1 3 N2 B1 S15 CONECT B1 3 C13 N1 O1 CONECT O1 2 B1 HO1 CONECT S15 4 N1 O15 O16 C15 CONECT O15 1 S15 CONECT O16 1 S15 CONECT C15 4 S15 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H12 1 C12 CONECT H2 1 C2 CONECT HO1 1 O1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET TDB 30 HETNAM TDB 6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]D HETNAM 2 TDB IAZABORININ-1-OL FORMUL TDB C9 H13 B1 N2 O3 S2 RESIDUE TDC 53 CONECT O12 1 C12 CONECT C12 3 O12 C1B C1C CONECT C1B 3 C12 C11 C51 CONECT C11 3 C1B O11 C1A CONECT O11 2 C11 H11 CONECT C1A 3 C11 C10 C61 CONECT C10 3 C1A O10 C9 CONECT O10 2 C10 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C61 H7 CONECT C61 3 C1A C7 C6 CONECT C6 3 C61 C62 C51 CONECT C62 4 C6 H621 H622 H623 CONECT C51 3 C1B C6 C5 CONECT C5 4 C51 C41 H5C1 H5C2 CONECT C1C 4 C12 C1 O1C C41 CONECT C1 3 C1C O1 C2 CONECT O1 1 C1 CONECT O1C 2 C1C H1C CONECT C41 4 C5 C1C C4 H41 CONECT C4 4 C41 N4 C3 H4 CONECT N4 3 C4 C43 C42 CONECT C43 4 N4 H431 H432 H433 CONECT C42 4 N4 H421 H422 H423 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 H3 CONECT C2 3 C1 C3 C21 CONECT C21 3 C2 O21 N21 CONECT O21 1 C21 CONECT N21 3 C21 H211 H212 CONECT H11 1 O11 CONECT H10 1 O10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H41 1 C41 CONECT H1C 1 O1C CONECT H4 1 C4 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H3 1 O3 CONECT H211 1 N21 CONECT H212 1 N21 END HET TDC 53 HETNAM TDC 5A,6-ANHYDROTETRACYCLINE FORMUL TDC C22 H22 N2 O7 RESIDUE TDD 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HXT 1 OXT END HET TDD 22 HETSYN TDD D-tert-leucine HETNAM TDD (2R)-2-amino-3,3-dimethyl-butanoic acid FORMUL TDD C6 H13 N1 O2 RESIDUE TDE 59 CONECT C2 3 O8 C3 N1 CONECT O8 1 C2 CONECT C3 4 C2 C4 N9 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 O7 H6 CONECT C7 4 C6 N1 H71 H72 CONECT N1 3 C2 C7 HN1 CONECT O7 2 C6 HO7 CONECT N9 3 C3 C10 HN9 CONECT C10 3 N9 C12 O11 CONECT C12 4 C10 O21 C13 H12 CONECT O21 2 C12 C25 CONECT C25 4 O21 H251 H252 H253 CONECT C13 4 C12 O22 C14 H13 CONECT O22 2 C13 H22 CONECT C14 4 C13 O23 C15 H14 CONECT O23 2 C14 H23 CONECT C15 4 C14 O24 C16 H15 CONECT O24 2 C15 H24 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 4 C17 C21 C20 C19 CONECT C21 4 C18 H211 H212 H213 CONECT C20 4 C18 H201 H202 H203 CONECT C19 4 C18 H191 H192 H193 CONECT O11 1 C10 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN1 1 N1 CONECT HO7 1 O7 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H13 1 C13 CONECT H22 1 O22 CONECT H14 1 C14 CONECT H23 1 O23 CONECT H15 1 C15 CONECT H24 1 O24 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TDE 59 HETNAM TDE (E)-(2R,3R,4S,5R)-3,4,5-TRIHYDROXY-2-METHOXY-8,8-DIMETH HETNAM 2 TDE YL-NON-6-ENOIC ACID ((3S,6R)-6-HYDROXY-2-OXO-AZEPAN-3-Y HETNAM 3 TDE L)-AMIDE FORMUL TDE C18 H32 N2 O7 RESIDUE TDF 26 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CZ 3 C13 CE1 CE2 CONECT C13 4 CZ F19 F20 F21 CONECT F19 1 C13 CONECT F20 1 C13 CONECT F21 1 C13 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT END HET TDF 26 HETNAM TDF 4-(trifluoromethyl)-D-phenylalanine FORMUL TDF C10 H10 F3 N1 O2 RESIDUE TDG 45 CONECT C1 4 S1 C2 O5 H1 CONECT S1 2 C1 C1' CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 S1 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6' 1 O6' END HET TDG 45 HETNAM TDG THIODIGALACTOSIDE FORMUL TDG C12 H22 O10 S1 RESIDUE TDH 30 CONECT CAC 3 CAG CAN H1 CONECT CAD 3 CAH CAN H2 CONECT CAE 3 CAI CAO H3 CONECT CAF 3 CAJ CAO H4 CONECT CAG 3 CAC CAP H5 CONECT CAH 3 CAD CAP H6 CONECT CAI 3 CAE CAQ H7 CONECT CAJ 3 CAF CAQ H8 CONECT CAK 3 CAR NAL H9 CONECT CAN 3 CAC CAD OAA CONECT CAO 3 CAE CAF OAB CONECT CAP 3 CAG CAH CAR CONECT CAQ 3 CAI CAJ NAS CONECT CAR 3 CAK CAP NAS CONECT NAL 2 CAK NAM CONECT NAM 2 NAL NAS CONECT NAS 3 CAQ CAR NAM CONECT OAA 2 CAN H10 CONECT OAB 2 CAO H11 CONECT H1 1 CAC CONECT H2 1 CAD CONECT H3 1 CAE CONECT H4 1 CAF CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAI CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 OAA CONECT H11 1 OAB END HET TDH 30 HETNAM TDH 4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol FORMUL TDH C14 H11 N3 O2 RESIDUE TDI 39 CONECT C2 3 N1 N3 H2 CONECT C4 3 C5 C9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N6 N1 CONECT CS5 4 S HS51 HS52 HS53 CONECT S 2 CS5 C5' CONECT C5' 4 S C4' H5'1 H5'2 CONECT C4' 4 C5' C1' C3' H4' CONECT C1' 4 C4' N1' H1'1 H1'2 CONECT N1' 3 C1' C10 C2' CONECT C10 4 N1' C9 H101 H102 CONECT C9 3 C4 C10 C8 CONECT C8 3 C9 N7 H8 CONECT N7 3 C5 C8 HN7 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H2 1 C2 CONECT HS51 1 CS5 CONECT HS52 1 CS5 CONECT HS53 1 CS5 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET TDI 39 HETSYN TDI (3R,4S)-1-[9-DEAZAADENIN-9-YL)METHYL]-3-HYDROXY-4-(METH HETSYN 2 TDI YLTHIOMETHYL)PYRROLIDINE HETNAM TDI (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)MET HETNAM 2 TDI HYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL FORMUL TDI C13 H19 N5 O1 S1 RESIDUE TDK 60 CONECT O2B 2 PB H2B CONECT PB 4 O2B O3B O1B O3A CONECT O3B 2 PB H3B CONECT O1B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O7 CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C4 3 C5 CM4 N3 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT N3 3 C4 C2 C7' CONECT C2 3 S1 N3 CMA CONECT CMA 4 C2 OM1 CMB PC CONECT OM1 2 CMA HM1 CONECT CMB 4 CMA HMB1 HMB2 HMB3 CONECT PC 4 CMA OM3 OM2 OM4 CONECT OM3 2 PC HM3 CONECT OM2 2 PC CMC CONECT CMC 4 OM2 HMC1 HMC2 HMC3 CONECT OM4 1 PC CONECT C7' 4 N3 C5' H7'1 H7'2 CONECT C5' 3 C7' C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H2A 1 O2A CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HM1 1 OM1 CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HM3 1 OM3 CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET TDK 60 HETSYN TDK 2-PHOSPHONOLACTYLTHIAMIN DIPHOSPHATE HETNAM TDK 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1S)-1-HY HETNAM 2 TDK DROXY-1-[(R)-HYDROXY(METHOXY)PHOSPHORYL]ETHYL}-5-(2-{[( HETNAM 3 TDK S)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL- HETNAM 4 TDK 1,3-THIAZOL-3-IUM FORMUL TDK C15 H26 N4 O11 P3 S1 1+ RESIDUE TDL 55 CONECT O1B 1 PB CONECT PB 4 O1B O2B O3B O3A CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O7 CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C4 3 C5 CM4 N3 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT N3 3 C4 C2 C7' CONECT C2 3 S1 N3 CLA CONECT CLA 4 C2 OL1 CLB CLC CONECT OL1 2 CLA HL1 CONECT CLB 4 CLA HLB1 HLB2 HLB3 CONECT CLC 3 CLA OL2 OL3 CONECT OL2 2 CLC HL2 CONECT OL3 1 CLC CONECT C7' 4 N3 C5' H7'1 H7'2 CONECT C5' 3 C7' C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H2A 1 O2A CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HL1 1 OL1 CONECT HLB1 1 CLB CONECT HLB2 1 CLB CONECT HLB3 1 CLB CONECT HL2 1 OL2 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET TDL 55 HETSYN TDL 2-LACTYLTHIAMIN DIPHOSPHATE HETNAM TDL 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-CARBOXY HETNAM 2 TDL -1-HYDROXYETHYL)-5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL HETNAM 3 TDL ]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM FORMUL TDL C15 H23 N4 O10 P2 S1 1+ RESIDUE TDM 51 CONECT O1A 1 PA CONECT PA 4 O1A O2A O3A O7 CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT O1B 1 PB CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 3 C6 S1 C4 CONECT S1 2 C5 C2 CONECT C2 3 S1 C27 N3 CONECT C27 3 C2 C29 O28 CONECT C29 4 C27 H291 H292 H293 CONECT O28 2 C27 H28 CONECT N3 3 C2 C4 C7' CONECT C4 3 C5 N3 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C7' 4 N3 C5' H7'1 H7'2 CONECT C5' 3 C7' C4' C6' CONECT C4' 3 C5' N4' N3' CONECT N4' 3 C4' H4'1 H4'2 CONECT N3' 2 C4' C2' CONECT C2' 3 N3' CM2 N1' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N1' 2 C2' C6' CONECT C6' 3 C5' N1' H6' CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H28 1 O28 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6' 1 C6' END HET TDM 51 HETSYN TDM 2-HYDROXYETHYLTHIAMIN DIPHOSPHATE HETNAM TDM 2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1 HETNAM 2 TDM -HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5- HETNAM 3 TDM YL]ETHYL TRIHYDROGEN DIPHOSPHATE FORMUL TDM C14 H22 N4 O8 P2 S1 RESIDUE TDO 59 CONECT O4P 1 P2 CONECT P2 4 O4P O3P O1 OPP CONECT O3P 2 P2 H3PO CONECT O1 2 P2 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2PO CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HC CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N11 H1' CONECT N11 3 C1' C21 C61 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H31 CONECT C41 3 N31 O41 C51 CONECT O41 1 C41 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 H5A1 H5A2 H5A3 CONECT C61 3 N11 C51 H61 CONECT H3PO 1 O3P CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H2PO 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HC 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H31 1 N31 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H61 1 C61 END HET TDO 59 HETNAM TDO DTDP-4-KETO-L-RHAMNOSE FORMUL TDO C16 H24 N2 O15 P2 RESIDUE TDP 44 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C35 CONECT C6' 3 N1' C5' H6' CONECT C35 4 C5' N3 H351 H352 CONECT N3 3 C35 C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 N3 C5 C4A CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 1 P1 CONECT O13 2 P1 H13 CONECT P2 4 O11 O21 O22 O23 CONECT O21 1 P2 CONECT O22 1 P2 CONECT O23 2 P2 H23 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H351 1 C35 CONECT H352 1 C35 CONECT H2 1 C2 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H13 1 O13 CONECT H23 1 O23 END HET TDP 44 HETNAM TDP THIAMIN DIPHOSPHATE FORMUL TDP C12 H18 N4 O7 P2 S1 RESIDUE TDR 15 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 CM5 C6 CONECT CM5 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H5M1 1 CM5 CONECT H5M2 1 CM5 CONECT H5M3 1 CM5 CONECT H6 1 C6 END HET TDR 15 HETNAM TDR THYMINE FORMUL TDR C5 H6 N2 O2 RESIDUE TDS 68 CONECT CBC 4 CBB HBC1 HBC2 HBC3 CONECT CBB 4 CBC CBA HBB1 HBB2 CONECT CBA 4 CBB CAZ HBA1 HBA2 CONECT CAZ 4 CBA CAY HAZ1 HAZ2 CONECT CAY 4 CAZ CAX HAY1 HAY2 CONECT CAX 4 CAY CAW HAX1 HAX2 CONECT CAW 4 CAX CAV HAW1 HAW2 CONECT CAV 4 CAW CAU HAV1 HAV2 CONECT CAU 4 CAV CAT HAU1 HAU2 CONECT CAT 4 CAU CAS HAT1 HAT2 CONECT CAS 4 CAT CAR HAS1 HAS2 CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 3 CAQ OAO CAH CONECT OAO 2 CAP CAN CONECT CAH 3 CAP CAI CAG CONECT CAI 4 CAH HAI1 HAI2 HAI3 CONECT CAG 3 CAH OAC CAF CONECT OAC 1 CAG CONECT CAF 3 CAG CAN CAE CONECT CAN 3 OAO CAF CAM CONECT CAM 3 CAN OBD CAL CONECT OBD 2 CAM HBD CONECT CAL 3 CAM OAK CAD CONECT OAK 2 CAL CAJ CONECT CAJ 4 OAK HAJ1 HAJ2 HAJ3 CONECT CAD 3 CAL CAE HAD CONECT CAE 3 CAF CAD OAB CONECT OAB 2 CAE CAA CONECT CAA 4 OAB HAA1 HAA2 HAA3 CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI CONECT HBD 1 OBD CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET TDS 68 HETSYN TDS TRIDECYL-STIGMATELLIN HETNAM TDS 8-HYDROXY-5,7-DIMETHOXY-3-METHYL-2-TRIDECYL-4H-CHROMEN- HETNAM 2 TDS 4-ONE FORMUL TDS C25 H38 O5 RESIDUE TDT 114 CONECT PN 4 O1N O2N O3P O5M CONECT O1N 1 PN CONECT O2N 1 PN CONECT O3P 2 PN PA CONECT O5M 2 PN C5M CONECT C5M 4 O5M C4M H5M1 H5M2 CONECT C4M 4 C5M O4M C3M H4M CONECT O4M 2 C4M C1M CONECT C3M 4 C4M O3M C2M H3M CONECT O3M 2 C3M H1 CONECT C2M 4 C3M O2M C1M H2M CONECT O2M 2 C2M H2 CONECT C1M 4 O4M C2M N1N H1M CONECT N1N 3 C1M C6N C2N CONECT C6N 3 N1N C5N H6N CONECT C5N 3 C6N C4N H5N CONECT C4N 4 C5N C3N N3 H4N CONECT C3N 3 C4N C2N C7N CONECT C2N 3 N1N C3N H2N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT PA 4 O3P O1A O2A O5B CONECT O1A 1 PA CONECT O2A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B1 H5B2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 1 C3B CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 1 C2B CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A N6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT N6A 3 C6A H6A1 H6A2 CONECT C 4 C1 C8 N2 H CONECT C1 3 C N O CONECT N 3 C1 C2 C4 CONECT O 1 C1 CONECT C2 4 N C3 H21 H22 CONECT C3 4 C2 C7 H31 H32 CONECT C4 4 N C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C3 C6 H71 H72 CONECT C8 3 C C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C15 3 N1 N2 H15 CONECT N1 2 C15 C16 CONECT C16 3 N1 C17 N4 CONECT C17 3 C16 C18 C19 CONECT C18 3 C17 N2 S CONECT N2 3 C C15 C18 CONECT S 1 C18 CONECT C19 3 C17 N3 H19 CONECT N3 3 C4N C19 N4 CONECT N4 2 C16 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H4M 1 C4M CONECT H3M 1 C3M CONECT H1 1 O3M CONECT H2M 1 C2M CONECT H2 1 O2M CONECT H1M 1 C1M CONECT H6N 1 C6N CONECT H5N 1 C5N CONECT H4N 1 C4N CONECT H2N 1 C2N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H 1 C CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 END HET TDT 114 HETNAM TDT 1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO HETNAM 2 TDT [3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT FORMUL TDT C40 H44 N12 O15 P2 S1 4- RESIDUE TDU 39 CONECT OAA 1 CAR CONECT CAB 3 CAF CAQ HAB CONECT CAC 3 CAD CAS HAC CONECT CAD 3 CAC CAT HAD CONECT CAE 3 CAS CAU HAE CONECT CAF 4 CAB CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAJ HAH HAHA CONECT CAI 4 CAK NAN HAI HAIA CONECT CAJ 4 CAH CAQ HAJ HAJA CONECT CAK 4 CAI CAQ HAK HAKA CONECT NAL 2 NAM SAP CONECT NAM 2 NAL CAT CONECT NAN 3 CAI CAR HNAN CONECT NAO 3 CAR CAS HNAO CONECT SAP 2 NAL CAU CONECT CAQ 3 CAB CAJ CAK CONECT CAR 3 OAA NAN NAO CONECT CAS 3 CAC CAE NAO CONECT CAT 3 CAD NAM CAU CONECT CAU 3 CAE SAP CAT CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAN 1 NAN CONECT HNAO 1 NAO END HET TDU 39 HETSYN TDU 1-(benzo[d][1,2,3]thiadiazol-6-yl)-3-(2-cyclohexenyleth HETSYN 2 TDU yl)urea HETNAM TDU 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl HETNAM 2 TDU )ethyl]urea FORMUL TDU C15 H18 N4 O1 S1 RESIDUE TDV 65 CONECT C12 4 C13 C10 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C16 3 C15 C17 H16 CONECT C19 3 C20 C18 H19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 H18 CONECT C10 3 C12 O11 N9 CONECT O11 1 C10 CONECT F35 1 C32 CONECT C32 3 F35 C31 C33 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C29 H34 CONECT C29 3 C30 C34 C27 CONECT C27 3 C29 N26 C28 CONECT N26 2 C27 N25 CONECT N25 2 N26 N24 CONECT C28 3 C27 N24 H28 CONECT N24 3 N25 C28 C22 CONECT C22 4 N24 C21 C23 H22 CONECT C21 4 C22 N9 H211 H212 CONECT C23 4 C22 C8 H231 H232 CONECT C8 4 C23 C6 N9 H8 CONECT C6 3 C8 O7 N5 CONECT O7 1 C6 CONECT N9 3 C10 C21 C8 CONECT N5 3 C6 C4 C1 CONECT C4 4 N5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 N5 C2 H11C H12C CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H34 1 C34 CONECT H28 1 C28 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H8 1 C8 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 END HET TDV 65 HETNAM TDV 1-[(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2- HETNAM 2 TDV pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-4-phenyl-butan HETNAM 3 TDV -1-one FORMUL TDV C27 H30 F1 N5 O2 RESIDUE TDW 52 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C27 CONECT N3 3 C2 C4 C7' CONECT C4 3 N3 C5 CM4 CONECT C5 3 S1 C4 C6 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O7 H7 H7A CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT N1' 2 C2' C6' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C2' 3 N1' N3' CM2 CONECT C27 4 C2 O28 C29 H27 CONECT O28 2 C27 HO28 CONECT C29 4 C27 H29 H29A H29B CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT N3' 2 C2' C4' CONECT O3A 2 PA PB CONECT O3B 1 PB CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN4' HN4A CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 N3 C5' H7' H7'A CONECT CM2 4 C2' HM2 HM2A HM2B CONECT CM4 4 C4 HM4 HM4A HM4B CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO1B 1 O1B CONECT H27 1 C27 CONECT HO28 1 O28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HN4' 1 N4' CONECT HN4A 1 N4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HM4 1 CM4 CONECT HM4A 1 CM4 CONECT HM4B 1 CM4 END HET TDW 52 HETNAM TDW 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methy HETNAM 2 TDW l-2-[(1S)-1-oxidanylethyl]-1,3-thiazol-3-ium-5-yl]ethyl HETNAM 3 TDW phosphono hydrogen phosphate FORMUL TDW C14 H23 N4 O8 P2 S1 1+ RESIDUE TDX 58 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1B CONECT C1B 4 N1 C2B O4B H1B CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3' CONECT O4B 2 C1B C4B CONECT C4B 4 C3B O4B C5B H4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1' CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O1' 2 PB C1' CONECT C1' 4 O1' O5' C2' H1' CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C4' H5B H5D CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3A CONECT C4' 4 C5' C3' O4' H4' CONECT O4' 2 C4' HO4' CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1B 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H3B 1 C3B CONECT HO3' 1 O3B CONECT H4B 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H1' 1 C1' CONECT H5B 1 C5' CONECT H5D 1 C5' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3A 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' END HET TDX 58 HETNAM TDX THYMIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE FORMUL TDX C15 H24 N2 O15 P2 RESIDUE TDY 43 CONECT P 4 OP1 O5' OP2 OP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' HA1 HB2 CONECT C4' 4 C5' O4' C3' HB CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HC CONECT O3' 2 C3' H3' CONECT C2' 4 C3' C1' HB1 HC2 CONECT C1' 4 O4' C2' N1 HD CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5M C6 N5 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 4 N1 C5 H61C H62C CONECT N5 3 C5 CM5 H51N CONECT OP2 2 P HA CONECT CM5 4 N5 HM51 HM52 HM53 CONECT OP3 2 P HP3 CONECT HA 1 OP2 CONECT HP3 1 OP3 CONECT HA1 1 C5' CONECT HB2 1 C5' CONECT HB 1 C4' CONECT HC 1 C3' CONECT HD 1 C1' CONECT H3' 1 O3' CONECT HB1 1 C2' CONECT HC2 1 C2' CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H51N 1 N5 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 END HET TDY 43 HETNAM TDY 5-(METHYLAMINO)THYMIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL TDY C11 H20 N3 O8 P1 RESIDUE TDZ 58 CONECT CAM 4 CAL CBE HAM1 HAM2 CONECT CAL 4 CAM CBB HAL1 HAL2 CONECT CBB 3 CAL CAZ CBC CONECT CAZ 3 CBB CAC CBA CONECT CAC 4 CAZ HAC1 HAC2 HAC3 CONECT CBA 3 CAZ OAG CAX CONECT OAG 2 CBA HOAG CONECT CAX 3 CBA CAA CAY CONECT CAA 4 CAX HAA1 HAA2 HAA3 CONECT CAY 3 CAX CAB CBC CONECT CAB 4 CAY HAB1 HAB2 HAB3 CONECT CBC 3 CBB CAY OAR CONECT OAR 2 CBC CBE CONECT CBE 4 CAM OAR CAD CAN CONECT CAD 4 CBE HAD1 HAD2 HAD3 CONECT CAN 4 CBE OAQ HAN1 HAN2 CONECT OAQ 2 CAN CAW CONECT CAW 3 OAQ CAK CAJ CONECT CAK 3 CAW CAI HAK CONECT CAI 3 CAK CAV HAI CONECT CAJ 3 CAW CAH HAJ CONECT CAH 3 CAJ CAV HAH CONECT CAV 3 CAI CAH CAO CONECT CAO 4 CAV CBD HAO1 HAO2 CONECT CBD 4 CAO SAS CAU HBD CONECT SAS 2 CBD CAT CONECT CAT 3 SAS OAE NAP CONECT OAE 1 CAT CONECT NAP 3 CAT CAU HNAP CONECT CAU 3 CBD NAP OAF CONECT OAF 1 CAU CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HOAG 1 OAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HBD 1 CBD CONECT HNAP 1 NAP END HET TDZ 58 HETSYN TDZ TROGLITAZONE HETNAM TDZ (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHY HETNAM 2 TDZ DRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2, HETNAM 3 TDZ 4-DIONE FORMUL TDZ C24 H27 N1 O5 S1 RESIDUE TE 1 END HET TE 1 HETNAM TE TELLURIUM FORMUL TE Te1 RESIDUE TE1 40 CONECT CAA 4 CAF HAA HAAA HAAB CONECT OAB 2 CAH HOAB CONECT OAC 2 CAD CAJ CONECT CAD 4 OAC HAD HADA HADB CONECT CAE 4 CAF HAE HAEA HAEB CONECT CAF 4 CAA CAE CAG HAF CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 OAB CAG CAI HAH CONECT CAI 3 CAH CAJ CAO CONECT CAJ 3 OAC CAI CAK CONECT CAK 3 CAJ CAQ HAK CONECT OAL 2 CAN HOAL CONECT OAM 1 CAN CONECT CAN 3 OAL OAM CAS CONECT CAO 3 CAI CAP HAO CONECT CAP 3 CAO CAQ CAT CONECT CAQ 3 CAK CAP OAR CONECT OAR 2 CAQ HOAR CONECT CAS 3 CAN CAT HAS CONECT CAT 3 CAP CAS HAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HOAR 1 OAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HOAL 1 OAL END HET TE1 40 HETNAM TE1 (2Z)-3-{2-hydroxy-5-[(1S)-1-hydroxy-3-methylbutyl]-4-me HETNAM 2 TE1 thoxyphenyl}prop-2-enoic acid FORMUL TE1 C15 H20 O5 RESIDUE TE2 117 CONECT CAA 4 NOP HAA HAAA HAAB CONECT CAB 4 NCA HAB HABA HABB CONECT CAC 4 CCB HAC HACA HACB CONECT CAD 4 CCB HAD HADA HADB CONECT CAE 4 CCC HAE HAEA HAEB CONECT CAF 4 CCC HAF HAFA HAFB CONECT NAG 3 SCD HNAG HNAA CONECT OAH 1 CBO CONECT OAI 1 SCD CONECT OAJ 1 SCD CONECT CAK 3 CAM CBP HAK CONECT CAL 4 CAN CBQ HAL HALA CONECT CAM 3 CAK CBR HAM CONECT CAN 3 CAL CBT HAN CONECT CAO 3 CAQ CAS HAO CONECT CAP 3 CAR CAV HAP CONECT CAQ 3 CAO CAY HAQ CONECT CAR 3 CAP CAZ HAR CONECT CAS 3 CAO CBW HAS CONECT CAT 3 CAW CBU HAT CONECT CAU 3 CAX CBU HAU CONECT CAV 3 CAP CBX HAV CONECT CAW 3 CAT CBV HAW CONECT CAX 3 CAU CBV HAX CONECT CAY 3 CAQ CBY HAY CONECT CAZ 3 CAR CBZ HAZ CONECT CBA 4 CBB CBC HBA HBAA CONECT CBB 4 CBA CBD HBB HBBA CONECT CBC 4 CBA CBF HBC HBCA CONECT CBD 4 CBB CBG HBD HBDA CONECT CBE 4 CBH CBI HBE HBEA CONECT CBF 4 CBC NBL HBF HBFA CONECT CBG 4 CBD NBM HBG HBGA CONECT CBH 4 CBE CBP HBH HBHA CONECT CBI 4 CBE CBQ HBI HBIA CONECT CBJ 4 CBK CBO HBJ HBJA CONECT CBK 4 CBJ CBU HBK HBKA CONECT NBL 3 CBF CBO HNBL CONECT NBM 3 CBG CBS HNBM CONECT CBO 3 OAH CBJ NBL CONECT CBP 3 CAK CBH CBS CONECT CBQ 3 CAL CBI CBS CONECT CBR 3 CAM CCB NOP CONECT CBS 3 NBM CBP CBQ CONECT CBT 3 CAN NCA CCC CONECT CBU 3 CAT CAU CBK CONECT CBV 3 CAW CAX SCD CONECT CBW 3 CAS CBY NOP CONECT CBX 3 CAV CBZ NCA CONECT CBY 3 CAY CBW CCB CONECT CBZ 3 CAZ CBX CCC CONECT NCA 3 CAB CBT CBX CONECT CCB 4 CAC CAD CBR CBY CONECT CCC 4 CAE CAF CBT CBZ CONECT SCD 4 NAG OAI OAJ CBV CONECT NOP 3 CAA CBR CBW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HNAG 1 NAG CONECT HNAA 1 NAG CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HNBL 1 NBL CONECT HNBM 1 NBM END HET TE2 117 HETNAM TE2 3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trim HETNAM 2 TE2 ethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-( HETNAM 3 TE2 1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylide HETNAM 4 TE2 ne]cyclohex-1-en-1-yl}amino)hexyl]propanamide FORMUL TE2 C47 H61 N5 O3 S1 RESIDUE TE4 43 CONECT O2 1 C7 CONECT C7 3 O2 O1 C4 CONECT O1 2 C7 C8 CONECT C8 4 O1 C9 H1 H2 CONECT C9 4 C8 N1 H3 H4 CONECT N1 3 C9 C14 C15 CONECT C14 4 N1 H6 H7 H8 CONECT C15 4 N1 H9 H10 H11 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H12 CONECT C6 3 C5 C1 H13 CONECT C1 3 C6 C2 N2 CONECT C2 3 C1 C3 H14 CONECT C3 3 C4 C2 H15 CONECT N2 3 C1 C10 H16 CONECT C10 4 N2 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 H23 H24 H25 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 N2 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C13 END HET TE4 43 HETSYN TE4 2-(dimethylamino)ethyl 4-(butylamino)benzoate HETNAM TE4 Tetracaine FORMUL TE4 C15 H24 N2 O2 RESIDUE TE6 13 CONECT O1 2 TE1 HO1 CONECT O2 2 TE1 HO1A CONECT O3 2 TE1 HO2 CONECT HO1 1 O1 CONECT HO1A 1 O2 CONECT HO2 1 O3 CONECT O4 2 TE1 HO3 CONECT O5 2 TE1 HO3A CONECT O6 2 TE1 HO4 CONECT HO3 1 O4 CONECT HO3A 1 O5 CONECT HO4 1 O6 END HET TE6 13 HETNAM TE6 Orthotelluric acid FORMUL TE6 H6 O6 Te1 RESIDUE TE7 45 CONECT CAA 4 OAO HAA HAAA HAAB CONECT CAB 4 NAX HAB HABA HABB CONECT CAC 4 NAX HAC HACA HACB CONECT OAD 1 CAR CONECT CAE 3 CAH CAP HAE CONECT CAF 3 CAG CAQ HAF CONECT CAG 3 CAF CAS HAG CONECT CAH 3 CAE CAU HAH CONECT CAI 3 NAM NAY HAI CONECT CAJ 3 CAP CAT HAJ CONECT CAK 4 CAL NAN HAK HAKA CONECT CAL 4 CAK NAX HAL HALA CONECT NAM 2 CAI CAS CONECT NAN 3 CAK CAQ HNAN CONECT OAO 2 CAA CAP CONECT CAP 3 CAE CAJ OAO CONECT CAQ 3 CAF NAN CAV CONECT CAR 3 OAD CAT CAV CONECT CAS 3 CAG NAM CAW CONECT CAT 3 CAJ CAR CAU CONECT CAU 3 CAH CAT NAY CONECT CAV 3 CAQ CAR CAW CONECT CAW 3 CAS CAV NAY CONECT NAX 3 CAB CAC CAL CONECT NAY 3 CAI CAU CAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAN 1 NAN END HET TE7 45 HETNAM TE7 5-{[2-(dimethylamino)ethyl]amino}-8-methoxy-6H-imidazo[ HETNAM 2 TE7 4,5,1-de]acridin-6-one FORMUL TE7 C19 H20 N4 O2 RESIDUE TEA 23 CONECT N 4 C11 C21 C31 HN CONECT C11 4 N C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C21 4 N C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C31 4 N C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT HN 1 N CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET TEA 23 HETNAM TEA TRIETHYLAMMONIUM ION FORMUL TEA C6 H16 N1 1+ RESIDUE TEB 48 CONECT C7 3 O14 C6 H7 CONECT O14 1 C7 CONECT C6 4 C7 C8 C5 H6 CONECT C8 4 C6 O15 C9 H8 CONECT O15 2 C8 HO15 CONECT C9 4 C8 H9 H9A H9B CONECT C5 4 C6 C1 N4 H5 CONECT C1 4 C5 C10 C2 H1 CONECT C10 4 C1 H10 H10A H10B CONECT N4 3 C5 C3 HN4 CONECT C3 3 N4 C11 C2 CONECT C11 3 C3 O13 O12 CONECT O13 2 C11 HO13 CONECT O12 1 C11 CONECT C2 3 C1 C3 S16 CONECT S16 2 C2 C17 CONECT C17 4 S16 C20 C18 H17 CONECT C20 4 C17 N19 H20 H20A CONECT N19 3 C20 C18 C21 CONECT C18 4 C17 N19 H18 H18A CONECT C21 3 N19 N25 S22 CONECT N25 2 C21 C24 CONECT C24 4 N25 C23 H24 H24A CONECT C23 4 C24 S22 H23 H23A CONECT S22 2 C21 C23 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HO15 1 O15 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN4 1 N4 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HO13 1 O13 END HET TEB 48 HETSYN TEB Tebipenem (open form) HETNAM TEB (4R,5S)-3-(1-(4,5-dihydrothiazol-2-yl)azetidin-3-ylthio HETNAM 2 TEB )-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4-methyl-4,5- d HETNAM 3 TEB ihydro-1H-pyrrole-2-carboxylic acid FORMUL TEB C16 H23 N3 O4 S2 RESIDUE TEC 54 CONECT CAV 4 CAU H1 H2 H3 CONECT CAU 4 CAV CAT H4 H5 CONECT CAT 4 CAU CAS H6 H7 CONECT CAS 4 CAT CAR H8 H9 CONECT CAR 4 CAS CAQ H10 H11 CONECT CAQ 4 CAR CAP H12 H13 CONECT CAP 4 CAQ CAO H14 H15 CONECT CAO 4 CAP CAN H16 H17 CONECT CAN 4 CAO CAM H18 H19 CONECT CAM 3 CAN OAW O6 CONECT OAW 1 CAM CONECT O6 2 CAM C6 CONECT C6 4 O6 C5 H20 H21 CONECT C5 4 C6 O5 C4 H22 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H23 CONECT O1 2 C1 H24 CONECT C2 4 C1 N2 C3 H25 CONECT N2 3 C2 H26 H27 CONECT C3 4 C2 O3 C4 H29 CONECT O3 2 C3 H30 CONECT C4 4 C5 C3 O4 H31 CONECT O4 2 C4 H32 CONECT H1 1 CAV CONECT H2 1 CAV CONECT H3 1 CAV CONECT H4 1 CAU CONECT H5 1 CAU CONECT H6 1 CAT CONECT H7 1 CAT CONECT H8 1 CAS CONECT H9 1 CAS CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 C6 CONECT H21 1 C6 CONECT H22 1 C5 CONECT H23 1 C1 CONECT H24 1 O1 CONECT H25 1 C2 CONECT H26 1 N2 CONECT H27 1 N2 CONECT H29 1 C3 CONECT H30 1 O3 CONECT H31 1 C4 CONECT H32 1 O4 END HET TEC 54 HETNAM TEC 2-amino-6-O-decanoyl-2-deoxy-beta-D-glucopyranose FORMUL TEC C16 H31 N1 O6 RESIDUE TED 82 CONECT P 4 O5' OP3 OP1 OP2 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O9 N10 CONECT O9 1 C9 CONECT C1' 4 N1 C2' O4' H1' CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 CY5 HN13 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT CY1 4 CY5 NYA HY1 HY1A CONECT OY1 1 CY5 CONECT CY2 4 CY6 NYB HY2 HY2A CONECT OY2 1 CY6 CONECT CY3 4 CY7 NYB HY3 HY3A CONECT OY3 1 CY7 CONECT CY4 4 CY8 NYA HY4 HY4A CONECT OY4 2 CY8 HOY4 CONECT CY5 3 N13 CY1 OY1 CONECT CY6 3 CY2 OY2 OY6 CONECT OY6 2 CY6 HOY6 CONECT CY7 3 CY3 OY3 OY7 CONECT OY7 2 CY7 HOY7 CONECT CY8 3 CY4 OY4 OY8 CONECT OY8 1 CY8 CONECT CYA 4 NYA CYB HYA HYAA CONECT NYA 3 CY1 CY4 CYA CONECT CYB 4 CYA NYB HYB HYBA CONECT NYB 3 CY2 CY3 CYB CONECT OP3 2 P HOP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HY1 1 CY1 CONECT HY1A 1 CY1 CONECT HY2 1 CY2 CONECT HY2A 1 CY2 CONECT HY3 1 CY3 CONECT HY3A 1 CY3 CONECT HY4 1 CY4 CONECT HY4A 1 CY4 CONECT HOY4 1 OY4 CONECT HOY6 1 OY6 CONECT HOY7 1 OY7 CONECT HYA 1 CYA CONECT HYAA 1 CYA CONECT HYB 1 CYB CONECT HYBA 1 CYB CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 END HET TED 82 HETNAM TED 5-[(1E)-14-carboxy-10,13-bis(carboxymethyl)-3,8-dioxo-4 HETNAM 2 TED ,7,10,13-tetraazatetradec-1-en-1-yl]-2'-deoxyuridine 5' HETNAM 3 TED -(dihydrogen phosphate) FORMUL TED C24 H35 N6 O16 P1 RESIDUE TEE 9 CONECT N 3 CA HN1 HN2 CONECT CB 3 CA SG HB2 CONECT CA 3 N CB HA CONECT SG 2 CB HS CONECT HN1 1 N CONECT HN2 1 N CONECT HB2 1 CB CONECT HA 1 CA CONECT HS 1 SG END HET TEE 9 HETSYN TEE 2-THIOETHENAMINE HETNAM TEE 2-AMINO-ETHENETHIOL FORMUL TEE C2 H5 N1 S1 RESIDUE TEF 28 CONECT CA 4 N CB C HA CONECT N 3 CA H H2 CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT N2 3 N3 N5 CZ CONECT O 1 C CONECT CG 3 CB CD1 CD2 CONECT N3 2 N2 C7 CONECT CD1 3 CG CE1 HD1 CONECT N4 2 N5 C7 CONECT CE1 3 CD1 CZ HE1 CONECT N5 2 N2 N4 CONECT CZ 3 N2 CE1 CE2 CONECT C7 3 N3 N4 H7 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA OXT O CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT H7 1 C7 CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET TEF 28 HETSYN TEF p-(2-tetrazolyl)-phenylalanine HETNAM TEF 4-(2H-tetrazol-2-yl)-L-phenylalanine FORMUL TEF C10 H11 N5 O2 RESIDUE TEI 38 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C19 CONECT C5 3 S1 C4 C20 CONECT C6 3 C2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 C10 O14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 2 C8 N13 CONECT N13 1 C12 CONECT O14 2 C9 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C4 H191 H192 H193 CONECT C20 3 C5 O21 O22 CONECT O21 2 C20 H21 CONECT O22 1 C20 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21 1 O21 END HET TEI 38 HETNAM TEI 2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARB HETNAM 2 TEI OXYLIC ACID FORMUL TEI C16 H16 N2 O3 S1 RESIDUE TEJ 69 CONECT O21 1 C17 CONECT C17 3 O21 C18 O16 CONECT C18 3 C17 C20 C19 CONECT C20 3 C18 H20 H20A CONECT C19 4 C18 C15 H19 H51 CONECT C15 4 C19 O16 C12 H15 CONECT O16 2 C17 C15 CONECT C12 4 C15 C10 H12 H12A CONECT C10 4 C12 C11 C7 H10 CONECT C11 4 C10 H11 H11A H11B CONECT C7 4 C10 C8 C6 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C5 H9 H9A CONECT C5 4 C9 C6 C4 H5 CONECT C6 4 C7 C5 C22 C1 CONECT C22 4 C6 H22 H22A H22B CONECT C4 3 C5 C3 C23 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C6 C2 H1 H1A CONECT C23 3 C4 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C30 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 O34 C73 H27 CONECT O34 2 C27 HO34 CONECT C73 4 C27 C29 H73 H73A CONECT C29 4 C73 O32 C30 H29 CONECT O32 2 C29 HO32 CONECT C30 3 C25 C29 C31 CONECT C31 3 C30 H31 H31A CONECT H31 1 C31 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H51 1 C19 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H5 1 C5 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT HO34 1 O34 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H29 1 C29 CONECT HO32 1 O32 CONECT H31A 1 C31 END HET TEJ 69 HETSYN TEJ (23S)-25-dehydro-1alpha-hydroxyvitamin D3-26,23-lactone HETNAM TEJ (1S,3R,5Z,7E,20S,23S)-1,3-dihydroxy-23,26-epoxy-9,10-se HETNAM 2 TEJ cocholesta-5,7,10,25(27)-tetraen-26-one FORMUL TEJ C27 H38 O4 RESIDUE TEL 123 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 C4 O5 CONECT C3 4 C2 N6 C7 H3 CONECT C4 4 C2 C8 O9 H4 CONECT O5 2 C2 C10 CONECT N6 3 C3 C10 C11 CONECT C7 4 C3 C12 C13 H7 CONECT C8 4 C4 C14 H81 H82 CONECT O9 2 C4 C15 CONECT C10 3 O5 N6 O16 CONECT C11 4 N6 C17 H111 H112 CONECT C12 4 C7 H121 H122 H123 CONECT C13 3 C7 O18 C19 CONECT C14 4 C8 H141 H142 H143 CONECT C15 3 O9 O20 C21 CONECT O16 1 C10 CONECT C17 4 C11 C22 H171 H172 CONECT O18 1 C13 CONECT C19 4 C13 C23 C24 H19 CONECT O20 1 C15 CONECT C21 4 C15 C25 C26 H21 CONECT C22 4 C17 C27 H221 H222 CONECT C23 4 C19 H231 H232 H233 CONECT C24 4 C19 C28 H241 H242 CONECT C25 4 C21 H251 H252 H253 CONECT C26 3 C21 O29 C30 CONECT C27 4 C22 N31 H271 H272 CONECT C28 4 C24 O32 C33 C34 CONECT O29 1 C26 CONECT C30 4 C26 C34 C35 H30 CONECT N31 3 C27 C36 C37 CONECT O32 2 C28 C38 CONECT C33 4 C28 H331 H332 H333 CONECT C34 4 C28 C30 O39 H34 CONECT C35 4 C30 H351 H352 H353 CONECT C36 3 N31 C40 H36 CONECT C37 3 N31 N41 H37 CONECT C38 4 O32 H381 H382 H383 CONECT O39 2 C34 C42 CONECT C40 3 C36 N41 C43 CONECT N41 2 C37 C40 CONECT C42 4 O39 C44 O45 H42 CONECT C43 3 C40 C46 C47 CONECT C44 4 C42 O48 C49 H44 CONECT O45 2 C42 C50 CONECT C46 3 C43 C51 H46 CONECT C47 3 C43 N52 H47 CONECT O48 2 C44 H48 CONECT C49 4 C44 N53 C54 H49 CONECT C50 4 O45 C54 C55 H50 CONECT C51 3 C46 C56 H51 CONECT N52 2 C47 C56 CONECT N53 3 C49 C57 C58 CONECT C54 4 C49 C50 H541 H542 CONECT C55 4 C50 H551 H552 H553 CONECT C56 3 C51 N52 H56 CONECT C57 4 N53 H571 H572 H573 CONECT C58 4 N53 H581 H582 H583 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 O48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H56 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 END HET TEL 123 HETSYN TEL (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12- [(4-O-ACETYL-2 HETSYN 2 TEL ,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL) OX HETSYN 3 TEL Y] -14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO) BE HETSYN 4 TEL TA-D-XYLO-HEXOPYRANOSYL]OXY} -5,7,8,11,13,15-HEXAMETHYL HETSYN 5 TEL -4,10-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL ACETATE HETNAM TEL TELITHROMYCIN FORMUL TEL C43 H65 N5 O10 RESIDUE TEM 22 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 C9 H2 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT C9 4 C2 C10 H91 H92 CONECT C10 3 C9 O11 H10 CONECT O11 1 C10 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 C10 END HET TEM 22 HETNAM TEM N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-TRANSPROPENYL)AMINE FORMUL TEM C7 H11 N1 O3 RESIDUE TEN 26 CONECT P1 4 O1 O2 O3 O4 CONECT O1 1 P1 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT O3 2 P1 C3 CONECT C3 4 O3 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT O4 2 P1 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET TEN 26 HETNAM TEN TRIETHYL PHOSPHATE FORMUL TEN C6 H15 O4 P1 RESIDUE TEO 13 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4A O4B CONECT O4A 1 C4 CONECT O4B 2 C4 HOB4 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HOB4 1 O4B END HET TEO 13 HETNAM TEO MALATE LIKE INTERMEDIATE FORMUL TEO C4 H4 O5 2- RESIDUE TEP 21 CONECT C1 4 N1 H11 H12 H13 CONECT N1 3 C1 C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C3 C4 CONECT C3 4 N3 H31 H32 H33 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN7 1 N7 CONECT H8 1 C8 END HET TEP 21 HETNAM TEP THEOPHYLLINE FORMUL TEP C7 H8 N4 O2 RESIDUE TER 40 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 4 N9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N14 H131 H132 CONECT N14 3 C13 HN41 HN42 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN41 1 N14 CONECT HN42 1 N14 END HET TER 40 HETSYN TER THERMOSPERMINE; PA(334) HETNAM TER N-(3-AMINO-PROPYL)-N-(5-AMINOPROPYL)-1,4-DIAMINOBUTANE FORMUL TER C10 H26 N4 RESIDUE TES 49 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO7 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO7 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TES 49 HETNAM TES TESTOSTERONE FORMUL TES C19 H28 O2 RESIDUE TET 81 CONECT C1 3 N1 C6 O1 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 N2 O2 CONECT N2 3 C3 C5 C2 CONECT C5 3 N2 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 1 C1 CONECT O2 1 C3 CONECT C9 4 C2 C15 O11 H9 CONECT C2 4 N2 C9 O3 H2 CONECT O3 2 C2 C4 CONECT C4 4 O3 C15 C12 H4 CONECT C15 4 C9 C4 O14 H15 CONECT C12 4 C4 O4 H121 H122 CONECT O14 2 C15 HO4 CONECT O11 2 C9 HO1 CONECT O4 2 C12 P1 CONECT P1 4 O4 O5 O6 O7 CONECT O5 1 P1 CONECT O6 2 P1 HO6 CONECT O7 2 P1 P2 CONECT P2 4 O7 O8 O9 O10 CONECT O8 2 P2 C10 CONECT O9 1 P2 CONECT O10 2 P2 HO0 CONECT C10 4 O8 C18 O23 H10 CONECT C18 4 C10 C13 N3 H18 CONECT C13 4 C18 C20 O21 H13 CONECT C20 4 C13 C16 O22 H20 CONECT C16 4 C20 C17 O23 H16 CONECT C17 4 C16 O24 H171 H172 CONECT C7 3 N3 O12 C8 CONECT N3 3 C18 C7 HN3 CONECT O21 2 C13 C11 CONECT O22 2 C20 HO2 CONECT O23 2 C10 C16 CONECT O24 2 C17 H24 CONECT O12 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C11 4 O21 C19 O13 C14 CONECT C19 4 C11 F1 H191 H192 CONECT O13 2 C11 P3 CONECT P3 4 O13 O15 O16 O17 CONECT O15 1 P3 CONECT O16 2 P3 HOF CONECT O17 2 P3 HO7 CONECT C14 3 C11 O18 O19 CONECT O18 2 C14 HO8 CONECT O19 1 C14 CONECT F1 1 C19 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H15 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO4 1 O14 CONECT HO1 1 O11 CONECT HO6 1 O6 CONECT HO0 1 O10 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN3 1 N3 CONECT HO2 1 O22 CONECT H24 1 O24 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HOF 1 O16 CONECT HO7 1 O17 CONECT HO8 1 O18 END HET TET 81 HETNAM TET URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL-3-FLUORO-2-P HETNAM 2 TET HOSPHONOOXY)PROPIONIC ACID FORMUL TET C20 H31 F1 N3 O23 P3 RESIDUE TEU 45 CONECT O1 2 C1' C1 CONECT C1' 4 O1 C2' H1 H2 CONECT C2' 3 C1' O2' C3' CONECT O2' 1 C2' CONECT C3' 4 C2' O3' C4' H3 CONECT O3' 2 C3' H4 CONECT C4' 4 C3' O4' C5' H5 CONECT O4' 2 C4' H6 CONECT C5' 4 C4' O5' C6' H7 CONECT O5' 2 C5' H8 CONECT C6' 4 C5' O6' H9 H10 CONECT O6' 2 C6' H11 CONECT C1 4 O1 C2 O5 H12 CONECT C2 4 C1 O2 C3 H13 CONECT O2 2 C2 H14 CONECT C3 4 C2 O3 C4 H15 CONECT O3 2 C3 H16 CONECT C4 4 C3 O4 C5 H17 CONECT O4 2 C4 H18 CONECT C5 4 C4 O5 C6 H19 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H20 H21 CONECT O6 2 C6 H22 CONECT H1 1 C1' CONECT H2 1 C1' CONECT H3 1 C3' CONECT H4 1 O3' CONECT H5 1 C4' CONECT H6 1 O4' CONECT H7 1 C5' CONECT H8 1 O5' CONECT H9 1 C6' CONECT H10 1 C6' CONECT H11 1 O6' CONECT H12 1 C1 CONECT H13 1 C2 CONECT H14 1 O2 CONECT H15 1 C3 CONECT H16 1 O3 CONECT H17 1 C4 CONECT H18 1 O4 CONECT H19 1 C5 CONECT H20 1 C6 CONECT H21 1 C6 CONECT H22 1 O6 END HET TEU 45 HETNAM TEU 1-O-alpha-D-glucopyranosyl-D-fructose FORMUL TEU C12 H22 O11 RESIDUE TEW 31 CONECT O1 3 TE1 W1 W2 CONECT O2 3 TE1 W1 W3 CONECT O3 2 W1 W2 CONECT O4 2 W1 W3 CONECT O5 1 W1 CONECT O6 1 W1 CONECT O7 3 TE1 W2 W4 CONECT O8 1 W2 CONECT O9 1 W2 CONECT O10 2 W2 W4 CONECT O11 3 TE1 W5 W6 CONECT O12 3 TE1 W4 W5 CONECT O13 3 TE1 W3 W6 CONECT O14 2 W3 W6 CONECT O15 1 W3 CONECT O16 1 W3 CONECT O17 2 W4 W5 CONECT O18 1 W4 CONECT O19 1 W4 CONECT O20 2 W5 W6 CONECT O21 1 W5 CONECT O22 1 W5 CONECT O23 1 W6 CONECT O31 1 W6 END HET TEW 31 HETNAM TEW 6-tungstotellurate(VI) FORMUL TEW O24 Te1 W6 6- RESIDUE TEY 85 CONECT O20 2 C17 H1 CONECT C17 4 O20 C19 C18 C16 CONECT C19 4 C17 H2 H3 H4 CONECT C18 4 C17 H5 H6 H7 CONECT C16 4 C17 C15 H8 H9 CONECT C15 4 C16 C14 H10 H11 CONECT C14 4 C15 C12 H12 H13 CONECT C12 4 C14 C13 C9 H14 CONECT C13 4 C12 H15 H16 H17 CONECT C9 4 C12 C8 C5 H18 CONECT C8 4 C9 C7 H19 H20 CONECT C7 4 C8 C6 H21 H22 CONECT C5 4 C9 C10 C2 C6 CONECT C10 4 C5 H23 H24 H25 CONECT C2 4 C5 C3 H26 H27 CONECT C3 4 C2 C4 H28 H29 CONECT C4 4 C3 C1 H30 H31 CONECT C6 4 C7 C5 C1 H32 CONECT C1 3 C4 C6 C21 CONECT C21 3 C1 C22 H33 CONECT C22 3 C21 C23 H34 CONECT C23 3 C22 C24 C28 CONECT C24 4 C23 C25 H35 H36 CONECT C28 3 C23 C29 C27 CONECT C29 3 C28 H37 H38 CONECT C27 4 C28 O30 C26 H39 CONECT O30 2 C27 H40 CONECT C26 4 C27 C25 C31 H41 CONECT C25 4 C24 C26 O32 H42 CONECT O32 2 C25 H43 CONECT C31 4 C26 C33 H44 H45 CONECT C33 4 C31 N34 H46 H47 CONECT N34 3 C33 N35 N38 CONECT N35 2 N34 C36 CONECT C36 3 N35 N37 H48 CONECT N37 2 C36 N38 CONECT N38 2 N34 N37 CONECT H1 1 O20 CONECT H2 1 C19 CONECT H3 1 C19 CONECT H4 1 C19 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C9 CONECT H19 1 C8 CONECT H20 1 C8 CONECT H21 1 C7 CONECT H22 1 C7 CONECT H23 1 C10 CONECT H24 1 C10 CONECT H25 1 C10 CONECT H26 1 C2 CONECT H27 1 C2 CONECT H28 1 C3 CONECT H29 1 C3 CONECT H30 1 C4 CONECT H31 1 C4 CONECT H32 1 C6 CONECT H33 1 C21 CONECT H34 1 C22 CONECT H35 1 C24 CONECT H36 1 C24 CONECT H37 1 C29 CONECT H38 1 C29 CONECT H39 1 C27 CONECT H40 1 O30 CONECT H41 1 C26 CONECT H42 1 C25 CONECT H43 1 O32 CONECT H44 1 C31 CONECT H45 1 C31 CONECT H46 1 C33 CONECT H47 1 C33 CONECT H48 1 C36 END HET TEY 85 HETNAM TEY (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R) HETNAM 2 TEY -6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydr HETNAM 3 TEY o-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(1, HETNAM 4 TEY 2,3,4-tetrazol-2-yl)ethyl]cyclohexane-1,3-diol FORMUL TEY C30 H48 N4 O3 RESIDUE TF1 47 CONECT N1 3 C1 C2 C3 CONECT C1 3 N1 C4 O1 CONECT C2 4 N1 C5 C6 H2 CONECT C3 4 N1 C7 H3C1 H3C2 CONECT C4 4 C1 C8 C9 O2 CONECT O1 1 C1 CONECT C5 4 C2 N2 H5C1 H5C2 CONECT C6 4 C2 H6C1 H6C2 H6C3 CONECT C7 4 C3 N2 C10 H7 CONECT C8 4 C4 F1 F2 F3 CONECT C9 4 C4 H9C1 H9C2 H9C3 CONECT O2 2 C4 HA CONECT N2 3 C5 C7 C11 CONECT C10 4 C7 H101 H102 H103 CONECT F1 1 C8 CONECT F2 1 C8 CONECT F3 1 C8 CONECT C11 3 N2 C12 O3 CONECT C12 3 C11 C13 C14 CONECT O3 1 C11 CONECT C13 3 C12 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C15 C16 C18 CONECT C18 2 C17 N3 CONECT N3 1 C18 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT HA 1 O2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET TF1 47 HETNAM TF1 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDR HETNAM 2 TF1 OXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITR HETNAM 3 TF1 ILE FORMUL TF1 C18 H20 F3 N3 O3 RESIDUE TF2 50 CONECT C1 3 S1 C2 C3 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT N1 3 S1 C6 C7 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C4 3 C2 C8 C9 CONECT C5 3 C3 C8 H5 CONECT C6 3 N1 C10 C11 CONECT C7 4 N1 C12 H7C1 H7C2 CONECT C8 3 C4 C5 N2 CONECT C9 4 C4 H9C1 H9C2 H9C3 CONECT C10 3 C6 C13 H10 CONECT C11 3 C6 C14 H11 CONECT C12 4 C7 H121 H122 H123 CONECT N2 3 C8 C15 HA CONECT C13 3 C10 C16 H13 CONECT C14 3 C11 C16 H14 CONECT C15 3 N2 C17 O3 CONECT C16 3 C13 C14 H16 CONECT C17 4 C15 C18 C19 O4 CONECT O3 1 C15 CONECT C18 4 C17 F1 F2 F3 CONECT C19 4 C17 H191 H192 H193 CONECT O4 2 C17 H4 CONECT F1 1 C18 CONECT F2 1 C18 CONECT F3 1 C18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HA 1 N2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H4 1 O4 END HET TF2 50 HETNAM TF2 (N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TR HETNAM 2 TF2 IFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE FORMUL TF2 C19 H21 F3 N2 O4 S1 RESIDUE TF3 50 CONECT C1 3 C2 C3 O1 CONECT C2 3 C1 C4 CL1 CONECT C3 3 C1 C5 H3 CONECT O1 2 C1 C6 CONECT C4 3 C2 C7 H4 CONECT CL1 1 C2 CONECT C5 3 C3 C7 H5 CONECT C6 4 O1 C8 H6C1 H6C2 CONECT C7 3 C4 C5 C9 CONECT C8 3 C6 C10 C11 CONECT C9 4 C7 C12 H9C1 H9C2 CONECT C10 3 C8 C13 H10 CONECT C11 3 C8 C14 H11 CONECT C12 3 C9 N1 O2 CONECT C13 3 C10 C15 H13 CONECT C14 3 C11 C15 H14 CONECT N1 3 C12 C16 H1 CONECT O2 1 C12 CONECT C15 3 C13 C14 C17 CONECT C16 4 N1 C18 H161 H162 CONECT C17 4 C15 C19 C20 H17 CONECT C18 4 C16 N2 H181 H182 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 H201 H202 H203 CONECT N2 3 C18 H2N1 H2N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H1 1 N1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H2N1 1 N2 CONECT H2N2 1 N2 END HET TF3 50 HETNAM TF3 N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY] HETNAM 2 TF3 PHENYL} ACETAMIDE FORMUL TF3 C20 H25 Cl1 N2 O2 RESIDUE TF4 8 CONECT C1 4 C CL1 CL2 H1 CONECT C 3 C1 O O2 CONECT O 1 C CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT O2 2 C H2 CONECT H1 1 C1 CONECT H2 1 O2 END HET TF4 8 HETNAM TF4 DICHLORO-ACETIC ACID FORMUL TF4 C2 H2 Cl2 O2 RESIDUE TF5 30 CONECT C10 3 C9 C11 H10 CONECT C17 4 C16 O20 H171 H172 CONECT C16 4 C17 O H161 H162 CONECT C8 3 C7 F13 C9 CONECT C7 3 C8 F C6 CONECT C5 3 C4 C H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 O CONECT C2 3 C3 C6 C1 CONECT O 2 C16 C3 CONECT C 3 C5 C1 H CONECT F13 1 C8 CONECT F 1 C7 CONECT C9 3 C10 C8 F14 CONECT F14 1 C9 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C2 C11 CONECT C1 3 C2 C H1 CONECT O20 2 C17 HO20 CONECT H10 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H 1 C CONECT H11 1 C11 CONECT H1 1 C1 CONECT HO20 1 O20 END HET TF5 30 HETNAM TF5 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL FORMUL TF5 C14 H11 F3 O2 RESIDUE TF6 46 CONECT N3 3 C4 C8 C2 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 C1 H6 CONECT C7 4 C6 C12 H7 H7A CONECT C8 3 N3 O9 O3 CONECT C13 3 C12 C14 H13 CONECT C15 3 C14 C16 H15 CONECT C17 3 C12 C16 H17 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C24 H21 CONECT C24 3 C21 C23 C25 CONECT O9 1 C8 CONECT C2 4 N3 C1 H2 H2A CONECT C1 4 C6 C2 H1 H1A CONECT C12 3 C7 C13 C17 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 O18 CONECT O18 2 C16 C19 CONECT C19 3 C20 O18 N24 CONECT N24 2 C19 C23 CONECT C23 3 C24 N24 H23 CONECT C25 4 C24 F28 F26 F27 CONECT F28 1 C25 CONECT F26 1 C25 CONECT F27 1 C25 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT O3 2 C8 H19 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H19 1 O3 END HET TF6 46 HETNAM TF6 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piper HETNAM 2 TF6 idine-1-carboxylic acid FORMUL TF6 C19 H19 F3 N2 O3 RESIDUE TF7 30 CONECT S1 4 C2 O12 O13 HS1 CONECT C2 4 S1 C3 C14 C20 CONECT C3 4 C2 N4 C9 H3 CONECT N4 3 C3 HN4 HN4A CONECT C9 3 C3 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 HO11 CONECT O12 2 S1 HO12 CONECT O13 2 S1 HO13 CONECT C14 4 C2 N15 H14 H14A CONECT N15 3 C14 N16 C19 CONECT N16 2 N15 N17 CONECT N17 2 N16 C18 CONECT C18 3 N17 C19 H18 CONECT C19 3 N15 C18 H19 CONECT C20 4 C2 H20 H20A H20B CONECT H3 1 C3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HS1 1 S1 END HET TF7 30 HETNAM TF7 (3S)-3-(dihydroxy-lambda~4~-sulfanyl)-4-(1H-1,2,3-triaz HETNAM 2 TF7 ol-1-yl)-D-valine FORMUL TF7 C7 H14 N4 O4 S1 RESIDUE TFA 8 CONECT C1 3 C2 O OXT CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET TFA 8 HETNAM TFA trifluoroacetic acid FORMUL TFA C2 H1 F3 O2 RESIDUE TFB 16 CONECT OA 2 CA CD CONECT CA 4 OA C CB HA CONECT C 3 CA OB OXT CONECT OB 2 C HB CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 OA CG HD1 HD2 CONECT OXT 1 C CONECT HA 1 CA CONECT HB 1 OB CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD END HET TFB 16 HETNAM TFB TETRAHYDROFURAN-2-CARBOXYLIC ACID FORMUL TFB C5 H8 O3 RESIDUE TFC 35 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S1 H81 H82 CONECT S1 2 C8 C9 CONECT C9 4 S1 C10 H91 H92 CONECT C10 3 C9 O1 C11 CONECT O1 1 C10 CONECT C11 4 C10 F1 F2 F3 CONECT F1 1 C11 CONECT F2 1 C11 CONECT F3 1 C11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 END HET TFC 35 HETNAM TFC 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE FORMUL TFC C11 H19 F3 O1 S1 RESIDUE TFD 44 CONECT F1 1 C18 CONECT C18 4 F1 F2 F3 C14 CONECT F2 1 C18 CONECT F3 1 C18 CONECT C14 3 C18 N6 C15 CONECT N6 2 C14 C13 CONECT C15 3 C14 C16 H1 CONECT C16 3 C15 C17 H2 CONECT C17 3 C16 C13 H3 CONECT C13 3 N6 C17 N5 CONECT N5 3 C13 C11 H4 CONECT C11 4 N5 C10 H5 H6 CONECT C10 4 C11 N4 H7 H8 CONECT N4 3 C10 C7 H9 CONECT C7 3 N4 C8 N3 CONECT C8 3 C7 CL C9 CONECT CL 1 C8 CONECT N3 2 C7 C6 CONECT C6 3 N3 N2 C5 CONECT N2 2 C6 C9 CONECT C9 3 C8 N2 C12 CONECT C12 4 C9 H10 H11 H12 CONECT C5 3 C6 N1 C4 CONECT N1 2 C5 C1 CONECT C1 3 N1 C2 H13 CONECT C2 3 C1 C3 H14 CONECT C3 3 C2 C4 H15 CONECT C4 3 C5 C3 H16 CONECT H1 1 C15 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 N5 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 N4 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C4 END HET TFD 44 HETNAM TFD N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N' HETNAM 2 TFD -[6-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine FORMUL TFD C18 H16 Cl1 F3 N6 RESIDUE TFE 43 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 4 CB' FD' FE' FF' CONECT FD' 1 CC' CONECT FE' 1 CC' CONECT FF' 1 CC' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET TFE 43 HETNAM TFE 2'-O-[2-(TRIFLUORO)ETHYL] THYMIDINE-5'-MONOPHOSPHATE FORMUL TFE C12 H16 F3 N2 O9 P1 RESIDUE TFF 50 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A C3A O5' CONECT PB 4 O1B O2B C3A C3B CONECT PG 4 O1G O2G C3B O3G CONECT C1' 4 N1 C2' O4' H1' CONECT F1A 1 C3A CONECT O1A 1 PA CONECT F1B 1 C3B CONECT O1B 1 PB CONECT O1G 2 PG H16 CONECT C2' 4 C1' C3' H2' H2'A CONECT F2A 1 C3A CONECT O2A 2 PA H17 CONECT F2B 1 C3B CONECT O2B 2 PB H14 CONECT O2G 1 PG CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3A 4 PA PB F1A F2A CONECT C3B 4 PB PG F1B F2B CONECT O3G 2 PG H15 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5M 4 C5 H5M H5MA H5MB CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H14 1 O2B CONECT H15 1 O3G CONECT H16 1 O1G CONECT H17 1 O2A END HET TFF 50 HETNAM TFF 5'-O-[(R)-{[(R)-[difluoro(phosphono)methyl](hydroxy)pho HETNAM 2 TFF sphoryl](difluoro)methyl}(hydroxy)phosphoryl]thymidine FORMUL TFF C12 H17 F4 N2 O12 P3 RESIDUE TFG 45 CONECT C14 3 C15 C13 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 C19 CONECT C19 3 C13 C12 N2 CONECT C12 3 C19 N3 H12 CONECT N3 2 C12 C11 CONECT C11 3 N3 C10 N2 CONECT C10 4 C11 N1 H101 H102 CONECT N2 3 C19 C11 C9 CONECT C9 4 N2 C8 H9C1 H9C2 CONECT C8 4 C9 N1 H8C1 H8C2 CONECT N1 3 C10 C8 C7 CONECT C7 3 N1 O1 C4 CONECT O1 1 C7 CONECT C4 3 C7 S1 C3 CONECT S1 2 C4 C1 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 S1 C2 C5 CONECT C5 4 C1 C6 O3 O2 CONECT C6 4 C5 F1 F2 F3 CONECT F1 1 C6 CONECT F2 1 C6 CONECT F3 1 C6 CONECT O3 2 C5 HA CONECT O2 2 C5 HB CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HA 1 O3 CONECT HB 1 O2 END HET TFG 45 HETNAM TFG 2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2- HETNAM 2 TFG A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DI HETNAM 3 TFG OL FORMUL TFG C19 H16 F3 N3 O3 S1 RESIDUE TFH 2 CONECT N6A 1 N6B CONECT N6B 1 N6A END HET TFH 2 HETNAM TFH NITROGEN OF TRIFLUORO-ETHYLHYDRAZINE FORMUL TFH N2 RESIDUE TFI 55 CONECT C1 4 C2 F1 F2 F3 CONECT C2 3 C1 C3 O1 CONECT C3 4 C2 C4 N1 H3 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 3 C8 N1 O2 CONECT C8 4 C7 N2 H81 H82 CONECT C9 3 C10 N2 O3 CONECT C10 3 C9 C11 N4 CONECT C11 3 C10 N3 H11 CONECT C12 3 C13 N2 N3 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N5 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 S1 H191 H192 H193 CONECT N1 3 C3 C7 HN1 CONECT N2 3 C8 C9 C12 CONECT N3 2 C11 C12 CONECT N4 3 C10 S1 HN4 CONECT N5 3 C16 HN51 HN52 CONECT O1 1 C2 CONECT O2 1 C7 CONECT O3 1 C9 CONECT O4 1 S1 CONECT O5 1 S1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT S1 4 C19 N4 O4 O5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET TFI 55 HETNAM TFI 2-[5-METHANESULFONYLAMINO-2-(4-AMINOPHENYL)-6-OXO-1,6-D HETNAM 2 TFI IHYDRO-1-PYRIMIDINYL]-N-(3,3,3-TRIFLUORO-1-ISOPROPYL-2- HETNAM 3 TFI OXOPROPYL)ACETAMIDE FORMUL TFI C19 H22 F3 N5 O5 S1 RESIDUE TFK 56 CONECT C1 4 C2 F1 F2 F3 CONECT C2 3 C1 C3 O1 CONECT C3 4 C2 C4 N1 H3 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 3 C8 N1 O2 CONECT C8 4 C7 N2 H81 H82 CONECT C9 3 C10 N2 O3 CONECT C10 3 C9 C11 N3 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 N2 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 N4 H201 H202 H203 CONECT N1 3 C3 C7 HN1 CONECT N2 3 C8 C9 C13 CONECT N3 3 C10 S1 HN3 CONECT N4 3 C20 S1 HN4 CONECT O1 1 C2 CONECT O2 1 C7 CONECT O3 1 C9 CONECT O4 1 S1 CONECT O5 1 S1 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT S1 4 N3 N4 O4 O5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN4 1 N4 END HET TFK 56 HETNAM TFK 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3, HETNAM 2 TFK 3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDI HETNAM 3 TFK NE ACETAMIDE FORMUL TFK C20 H23 F3 N4 O5 S1 RESIDUE TFL 37 CONECT C2 3 C3 C7 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 C5 N1 S1 CONECT N1 3 C8 C9 C17 CONECT C9 3 N1 C10 C14 CONECT S1 2 C8 C10 CONECT C10 3 C9 S1 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 O3 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O3 2 C12 HA CONECT N2 3 C2 C15 C16 CONECT C15 4 N2 H151 H152 H153 CONECT C16 4 N2 H161 H162 H163 CONECT C17 4 N1 H171 H172 H173 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HA 1 O3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET TFL 37 HETNAM TFL 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZ HETNAM 2 TFL OTHIAZOL-3-IUM FORMUL TFL C16 H17 N2 O1 S1 1+ RESIDUE TFM 27 CONECT N1 3 C HN11 HN12 CONECT C 3 N1 S N2 CONECT S 2 C C1' CONECT N2 2 C C1 CONECT C1 3 N2 C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 CM CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C1' 4 S C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT CM 4 C4 F1 F2 F3 CONECT F1 1 CM CONECT F2 1 CM CONECT F3 1 CM CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET TFM 27 HETNAM TFM S-ETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]ISOTHIOUREA FORMUL TFM C10 H11 F3 N2 S1 RESIDUE TFN 68 CONECT C7 4 S8 C5 H7 H7A CONECT S8 4 C7 O35 O34 N9 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 H6 CONECT O35 1 S8 CONECT O34 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C11 C17 H10 CONECT C11 4 C10 O12 H11 H11A CONECT O12 2 C11 C13 CONECT C13 4 O12 C15 C16 C14 CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 C13 H16 H16A H16B CONECT C14 4 C13 H14 H14A H14B CONECT C17 3 C10 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C21 H20 H20A CONECT C21 3 C20 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C31 C27 CONECT C31 3 C28 N32 N33 CONECT N32 2 C31 HN32 CONECT N33 3 C31 HN33 HN3A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN32 1 N32 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H27 1 C27 CONECT H26 1 C26 END HET TFN 68 HETNAM TFN N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimid HETNAM 2 TFN oylbenzyl)glycinamide FORMUL TFN C24 H33 N5 O5 S1 RESIDUE TFO 33 CONECT P 4 OP2 OP1 C9' OP3 CONECT OP2 2 P HOP2 CONECT OP1 1 P CONECT C9' 4 P O9' H9'1 H9'2 CONECT O9' 2 C9' C7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT C7' 4 O9' C8' C6' H7' CONECT C6' 4 C7' N9 H6'1 H6'2 CONECT N9 3 C6' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H7' 1 C7' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT HOP3 1 OP3 END HET TFO 33 HETSYN TFO TENOFOVIR HETNAM TFO [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYLPHOSPHO HETNAM 2 TFO NIC ACID FORMUL TFO C9 H14 N5 O4 P1 RESIDUE TFP 52 CONECT C1 3 C2 C6 C21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 N1 CONECT C6 3 C1 C5 H6 CONECT S 2 C4 C7 CONECT C7 3 S C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 N1 CONECT N1 3 C5 C12 C13 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N2 H151 H152 CONECT N2 3 C15 C16 C19 CONECT C16 4 N2 C17 H161 H162 CONECT C17 4 C16 N3 H171 H172 CONECT N3 3 C17 C18 C20 CONECT C18 4 N3 C19 H181 H182 CONECT C19 4 N2 C18 H191 H192 CONECT C20 4 N3 H201 H202 H203 CONECT C21 4 C1 F1 F2 F3 CONECT F1 1 C21 CONECT F2 1 C21 CONECT F3 1 C21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET TFP 52 HETNAM TFP 10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETH HETNAM 2 TFP YL-10H-PHENOTHIAZINE FORMUL TFP C21 H24 F3 N3 S1 RESIDUE TFQ 29 CONECT F16 1 C14 CONECT C14 4 F16 F17 F15 C13 CONECT F17 1 C14 CONECT F15 1 C14 CONECT C13 4 C14 C1 H131 H132 CONECT C1 3 C13 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 C7 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 N9 C10 H8 CONECT N9 3 C8 HN91 HN92 CONECT C10 3 C8 O12 O11 CONECT O12 1 C10 CONECT O11 2 C10 HO11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HO11 1 O11 END HET TFQ 29 HETNAM TFQ 4-(2,2,2-TRIFLUOROETHYL)-L-PHENYLALANINE FORMUL TFQ C11 H12 F3 N1 O2 RESIDUE TFR 39 CONECT N 3 C1 CA HN CONECT O 1 CZ1 CONECT C1 3 N O1 CA1 CONECT O1 1 C1 CONECT CA 4 N CB CC HA CONECT CB 4 CA HB HBA HBB CONECT CC 4 CA CD OB1 HC CONECT CD 4 CC FE FF FG CONECT FE 1 CD CONECT FF 1 CD CONECT FG 1 CD CONECT CA1 4 C1 CB1 HA1 HA1A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT OB1 2 CC HOB1 CONECT CD1 4 CE1 CG1 HD1 HD1A CONECT CE1 4 CD1 CZ1 NZ1 HE1 CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT OH1 2 CZ1 HOH1 CONECT CZ1 3 O CE1 OH1 CONECT NZ1 3 CE1 HNZ1 HNZA CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT HC 1 CC CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HOB1 1 OB1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HE1 1 CE1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HOH1 1 OH1 CONECT HNZ1 1 NZ1 CONECT HNZA 1 NZ1 END HET TFR 39 HETNAM TFR (2R)-2-amino-7-oxo-7-{[(2R,3S)-4,4,4-trifluoro-3-hydrox HETNAM 2 TFR ybutan-2-yl]amino}heptanoic acid FORMUL TFR C11 H19 F3 N2 O4 RESIDUE TFS 9 CONECT FAC 1 CAD CONECT CAD 4 FAC FAG FAA SAE CONECT FAG 1 CAD CONECT FAA 1 CAD CONECT SAE 4 CAD OAH OAF OAB CONECT OAH 2 SAE HOAH CONECT OAF 1 SAE CONECT OAB 1 SAE CONECT HOAH 1 OAH END HET TFS 9 HETNAM TFS trifluoromethanesulfonic acid FORMUL TFS C1 H1 F3 O3 S1 RESIDUE TFT 33 CONECT P 4 OP1 OP2 O3T OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O3T 2 P C3T CONECT N1 3 C6 C2 C1T CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2T 4 C1T C3T O2T H2TC CONECT C4T 4 O4T C3T H4T1 H4T2 CONECT O4T 2 C4T C1T CONECT C1T 4 N1 C2T O4T H1TC CONECT C3T 4 O3T C2T C4T H3TC CONECT O2T 2 C2T H2T CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2TC 1 C2T CONECT H4T1 1 C4T CONECT H4T2 1 C4T CONECT H1TC 1 C1T CONECT H3TC 1 C3T CONECT H2T 1 O2T CONECT HOP3 1 OP3 END HET TFT 33 HETNAM TFT (L)-ALPHA-THREOFURANOSYL-THYMINE-3'-MONOPHOSPHATE FORMUL TFT C9 H13 N2 O8 P1 RESIDUE TFV 44 CONECT F3 1 C18 CONECT C18 4 F3 F1 F2 C15 CONECT F1 1 C18 CONECT F2 1 C18 CONECT C15 3 C18 C14 C16 CONECT C14 3 C15 N6 H1 CONECT N6 2 C14 C13 CONECT C16 3 C15 C17 H2 CONECT C17 3 C16 C13 H3 CONECT C13 3 N6 C17 N5 CONECT N5 3 C13 C11 H4 CONECT C11 4 N5 C10 H5 H6 CONECT C10 4 C11 N4 H7 H8 CONECT N4 3 C10 C7 H9 CONECT C7 3 N4 N3 C8 CONECT N3 2 C7 C6 CONECT C8 3 C7 CL C9 CONECT CL 1 C8 CONECT C9 3 C8 C12 N2 CONECT C12 4 C9 H10 H11 H12 CONECT N2 2 C9 C6 CONECT C6 3 N3 N2 C5 CONECT C5 3 C6 N1 C4 CONECT N1 2 C5 C1 CONECT C4 3 C5 C3 H13 CONECT C3 3 C4 C2 H14 CONECT C2 3 C3 C1 H15 CONECT C1 3 N1 C2 H16 CONECT H1 1 C14 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 N5 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 N4 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C4 CONECT H14 1 C3 CONECT H15 1 C2 CONECT H16 1 C1 END HET TFV 44 HETNAM TFV N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N' HETNAM 2 TFV -[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine FORMUL TFV C18 H16 Cl1 F3 N6 RESIDUE TFX 39 CONECT N1 3 C8 C9 C17 CONECT S1 2 C8 C10 CONECT C2 3 N2 C3 C7 CONECT N2 3 C2 C15 C16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N1 S1 C5 CONECT C9 3 N1 C10 C14 CONECT C10 3 S1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 N2 H15 H15A H15B CONECT C16 4 N2 H16 H16A H16B CONECT C17 4 N1 H17 H17A H17B CONECT C18 4 C12 H18 H18A H18B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET TFX 39 HETSYN TFX Thioflavin T HETNAM TFX 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiaz HETNAM 2 TFX ol-3-ium FORMUL TFX C17 H19 N2 S1 1+ RESIDUE TFY 85 CONECT O31 2 C27 H1 CONECT C27 4 O31 C26 C28 H2 CONECT C26 4 C27 C30 C25 H3 CONECT C30 4 C26 C32 H4 H5 CONECT C32 4 C30 N33 H6 H7 CONECT N33 3 C32 C37 N34 CONECT C37 3 N33 N36 H8 CONECT N36 2 C37 N35 CONECT N35 2 N36 N34 CONECT N34 2 N33 N35 CONECT C25 4 C26 O29 C24 H9 CONECT O29 2 C25 H10 CONECT C24 4 C25 C23 H11 H12 CONECT C28 3 C27 C39 C23 CONECT C39 3 C28 H13 H14 CONECT C23 3 C24 C28 C11 CONECT C11 3 C23 C10 H15 CONECT C10 3 C11 C4 H16 CONECT C4 3 C10 C3 C5 CONECT C3 4 C4 C2 H17 H18 CONECT C2 4 C3 C1 H19 H20 CONECT C5 4 C4 C8 C6 H21 CONECT C8 4 C5 C9 H22 H23 CONECT C9 4 C8 C7 H24 H25 CONECT C7 4 C9 C6 C14 H26 CONECT C6 4 C5 C7 C13 C1 CONECT C13 4 C6 H27 H28 H29 CONECT C1 4 C2 C6 H30 H31 CONECT C14 4 C7 C16 C15 H32 CONECT C16 4 C14 H33 H34 H35 CONECT C15 4 C14 C17 H36 H37 CONECT C17 4 C15 C18 H38 H39 CONECT C18 4 C17 C19 H40 H41 CONECT C19 4 C18 O22 C21 C20 CONECT O22 2 C19 H42 CONECT C21 4 C19 H43 H44 H45 CONECT C20 4 C19 H46 H47 H48 CONECT H1 1 O31 CONECT H2 1 C27 CONECT H3 1 C26 CONECT H4 1 C30 CONECT H5 1 C30 CONECT H6 1 C32 CONECT H7 1 C32 CONECT H8 1 C37 CONECT H9 1 C25 CONECT H10 1 O29 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C39 CONECT H14 1 C39 CONECT H15 1 C11 CONECT H16 1 C10 CONECT H17 1 C3 CONECT H18 1 C3 CONECT H19 1 C2 CONECT H20 1 C2 CONECT H21 1 C5 CONECT H22 1 C8 CONECT H23 1 C8 CONECT H24 1 C9 CONECT H25 1 C9 CONECT H26 1 C7 CONECT H27 1 C13 CONECT H28 1 C13 CONECT H29 1 C13 CONECT H30 1 C1 CONECT H31 1 C1 CONECT H32 1 C14 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C16 CONECT H36 1 C15 CONECT H37 1 C15 CONECT H38 1 C17 CONECT H39 1 C17 CONECT H40 1 C18 CONECT H41 1 C18 CONECT H42 1 O22 CONECT H43 1 C21 CONECT H44 1 C21 CONECT H45 1 C21 CONECT H46 1 C20 CONECT H47 1 C20 CONECT H48 1 C20 END HET TFY 85 HETNAM TFY (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R) HETNAM 2 TFY -6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydr HETNAM 3 TFY o-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(1, HETNAM 4 TFY 2,3,4-tetrazol-1-yl)ethyl]cyclohexane-1,3-diol FORMUL TFY C30 H48 N4 O3 RESIDUE TFZ 29 CONECT N 3 C8 C9 HN CONECT O 1 C8 CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT C2 3 C1 C3 C7 CONECT F2 1 C1 CONECT C3 3 C2 C4 C8 CONECT F3 1 C1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 N O C3 CONECT C9 3 N C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT HN 1 N CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET TFZ 29 HETNAM TFZ N-phenyl-2-(trifluoromethyl)benzamide FORMUL TFZ C14 H10 F3 N1 O1 RESIDUE TG0 58 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 C03 C32 CONECT C03 3 C02 C04 C05 CONECT C04 4 C03 H041 H042 H043 CONECT C05 3 C03 C06 C30 CONECT C06 3 C05 N07 O29 CONECT N07 3 C06 C08 C28 CONECT C08 4 N07 C09 C25 H08 CONECT C09 3 C08 N10 O24 CONECT N10 3 C09 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 C13 C23 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C22 CONECT C16 3 C15 C17 S21 CONECT C17 3 C16 C18 N19 CONECT C18 4 C17 H181 H182 H183 CONECT N19 2 C17 C20 CONECT C20 3 N19 S21 H20 CONECT S21 2 C16 C20 CONECT C22 3 C15 C23 H22 CONECT C23 3 C12 C22 H23 CONECT O24 1 C09 CONECT C25 4 C08 C26 H251 H252 CONECT C26 4 C25 O27 C28 H26 CONECT O27 2 C26 H27 CONECT C28 4 N07 C26 H281 H282 CONECT O29 1 C06 CONECT C30 3 C05 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C02 C31 H32 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H32 1 C32 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H043 1 C04 CONECT H30 1 C30 CONECT H08 1 C08 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H27 1 O27 CONECT H31 1 C31 END HET TG0 58 HETNAM TG0 (2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-m HETNAM 2 TG0 ethylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide FORMUL TG0 C24 H26 N4 O3 S1 RESIDUE TG1 96 CONECT C34 4 C11 H341 H342 H343 CONECT C11 4 C34 C7 C12 O11 CONECT C7 4 C11 C8 C6 O6 CONECT C8 4 C7 C9 O7 HC8 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C1 C31 O9 CONECT C1 4 C10 C2 C5 HC1 CONECT C2 4 C1 O1 C3 HC2 CONECT O1 2 C2 C13 CONECT C13 3 O1 O2 C14 CONECT O2 1 C13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 C21 CONECT C21 3 O3 O4 C22 CONECT O4 1 C21 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H231 H232 H233 CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 H251 H252 H253 CONECT C4 3 C3 C26 C5 CONECT C26 4 C4 H261 H262 H263 CONECT C5 3 C1 C4 C6 CONECT C6 4 C7 C5 O5 HC6 CONECT O5 2 C6 C12 CONECT C12 3 C11 O5 O12 CONECT O12 1 C12 CONECT C31 4 C10 H311 H312 H313 CONECT O9 2 C10 C32 CONECT C32 3 O9 O10 C33 CONECT O10 1 C32 CONECT C33 4 C32 H331 H332 H333 CONECT O7 2 C8 C27 CONECT C27 3 O7 O8 C28 CONECT O8 1 C27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT O6 2 C7 HO6 CONECT O11 2 C11 HO11 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HC3 1 C3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HC6 1 C6 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HO6 1 O6 CONECT HO11 1 O11 END HET TG1 96 HETSYN TG1 THAPSIGARGIN HETNAM TG1 OCTANOIC ACID [3S-[3ALPHA, 3ABETA, 4ALPHA, 6BETA, 6ABET HETNAM 2 TG1 A, 7BETA, 8ALPHA(Z), 9BALPHA]]-6-(ACETYLOXY)-2,3,-3A,4, HETNAM 3 TG1 5,6,6A,7,8,9B-DECAHYDRO-3,3A-DIHYDROXY-3,6,9-TRIMETHYL- HETNAM 4 TG1 8-[(2-METHYL-1-OXO-2-BUTENYL)OXY]-2-OXO-4-(1-OXOBUTOXY) HETNAM 5 TG1 -AZULENO[4,5-B]FURAN-7-YL ESTER FORMUL TG1 C34 H50 O12 RESIDUE TG6 29 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 H2 H3 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H4 CONECT C4 4 C3 C5 O4 H5 CONECT C5 4 C4 C6 O5 H6 CONECT C6 4 C5 O6 H7 H8 CONECT O63 2 P6 H9 CONECT P6 4 O63 O61 O62 O6 CONECT O61 2 P6 H10 CONECT O62 1 P6 CONECT O6 2 C6 P6 CONECT O5 2 C5 H11 CONECT O4 2 C4 H12 CONECT O3 2 C3 H13 CONECT O2 1 C2 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 O63 CONECT H10 1 O61 CONECT H11 1 O5 CONECT H12 1 O4 CONECT H13 1 O3 END HET TG6 29 HETNAM TG6 6-O-phosphono-D-tagatose FORMUL TG6 C6 H13 O9 P1 RESIDUE TGA 31 CONECT O2 2 C2 H2 CONECT C2 4 O2 C3 C1 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 C13 CONECT C13 4 O1 C14 H131 H132 CONECT C14 4 C13 S15 H141 H142 CONECT S15 2 C14 H CONECT H 1 S15 CONECT H2 1 O2 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET TGA 31 HETNAM TGA METHANETHIOSULFONYL-GALACTOSIDE FORMUL TGA C8 H16 O6 S1 RESIDUE TGC 96 CONECT P31 4 O33 O34 O23 O32 CONECT O33 1 P31 CONECT O34 2 P31 HO34 CONECT O23 2 P31 C19 CONECT C19 4 O23 C18 H191 H192 CONECT C18 4 C19 O22 C17 H18 CONECT O22 2 C18 C15 CONECT C15 4 O22 N9 C16 H15 CONECT N9 3 C15 C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C16 4 C15 O20 C17 H16 CONECT O20 2 C16 HO20 CONECT C17 4 C18 C16 O21 H17 CONECT O21 2 C17 P39 CONECT P39 4 O21 O40 O41 O42 CONECT O40 2 P39 HO40 CONECT O41 1 P39 CONECT O42 2 P39 HO42 CONECT O32 2 P31 P35 CONECT P35 4 O32 O36 O37 O38 CONECT O36 1 P35 CONECT O37 2 P35 HO37 CONECT O38 2 P35 C46 CONECT C46 4 O38 C45 H461 H462 CONECT C45 4 C46 C53 C57 C44 CONECT C53 4 C45 H531 H532 H533 CONECT C57 4 C45 H571 H572 H573 CONECT C44 4 C45 O52 C43 H44 CONECT O52 2 C44 HO52 CONECT C43 3 C44 O51 N68 CONECT O51 1 C43 CONECT N68 3 C43 C62 HN68 CONECT C62 4 N68 C61 H621 H622 CONECT C61 4 C62 C69 H611 H612 CONECT C69 3 C61 O72 N71 CONECT O72 1 C69 CONECT N71 3 C69 C74 HN71 CONECT C74 4 N71 C73 H741 H742 CONECT C73 4 C74 S81 H731 H732 CONECT S81 2 C73 C1' CONECT C1' 3 S81 O1' C2' CONECT O1' 1 C1' CONECT C2' 4 C1' S3' H2'1 H2'2 CONECT S3' 2 C2' C3' CONECT C3' 4 S3' C4' H3'1 H3'2 CONECT C4' 3 C3' O2' O3' CONECT O2' 1 C4' CONECT O3' 2 C4' HO3' CONECT HO34 1 O34 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H16 1 C16 CONECT HO20 1 O20 CONECT H17 1 C17 CONECT HO40 1 O40 CONECT HO42 1 O42 CONECT HO37 1 O37 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H573 1 C57 CONECT H44 1 C44 CONECT HO52 1 O52 CONECT HN68 1 N68 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HN71 1 N71 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO3' 1 O3' END HET TGC 96 HETSYN TGC (3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4 HETSYN 2 TGC -hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-tr HETSYN 3 TGC ihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18,2 HETSYN 4 TGC 1-dithia-11,15-diaza-3,5-diphosphatricosan-23-oic acid HETSYN 5 TGC 3,5-dioxide HETNAM TGC 3-thiaglutaryl-CoA FORMUL TGC C25 H40 N7 O19 P3 S2 RESIDUE TGE 66 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C4 C24 CONECT O1 2 C2 C3 CONECT C2 4 C1 O1 H2 H2A CONECT N2 3 C6 C7 C18 CONECT O2 2 C11 C17 CONECT C3 4 O1 C4 H3 H3A CONECT N3 2 C5 C8 CONECT O3 1 C7 CONECT C4 4 N1 C3 H4 H4A CONECT N4 2 C10 C11 CONECT O4 2 C19 C20 CONECT C5 3 N3 C6 C14 CONECT N5 2 C14 C15 CONECT C6 3 N2 C5 C16 CONECT N6 3 C8 C23 HN6 CONECT C7 3 N2 O3 C8 CONECT C8 3 N3 N6 C7 CONECT C9 3 C10 C13 C15 CONECT C10 3 N4 C9 H10 CONECT C11 3 O2 N4 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C9 C12 H13 CONECT C14 3 C5 N5 H14 CONECT C15 3 N5 C9 C16 CONECT C16 3 C6 C15 H16 CONECT C17 4 O2 H17 H17A H17B CONECT C18 4 N2 C19 H18 H18A CONECT C19 4 O4 C18 H19 H19A CONECT C20 4 O4 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 N6 C24 H23 H23A CONECT C24 4 N1 C23 H24 H24A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN6 1 N6 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 END HET TGE 66 HETNAM TGE 7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]a HETNAM 2 TGE mino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one FORMUL TGE C24 H32 N6 O4 RESIDUE TGF 89 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA21 HA22 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C5A CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A H8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 H10 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O NG1 CONECT O 1 C CONECT NG1 3 C CA1 HG1 CONECT CA1 4 NG1 CB1 CT1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CT1 3 CA1 O11 O21 CONECT O11 1 CT1 CONECT O21 2 CT1 H21 CONECT C5A 3 N5 O5B H5A CONECT O5B 1 C5A CONECT OEB 1 CD1 CONECT CD1 3 CG1 OEB NG2 CONECT NG2 3 CD1 CA2 HG2 CONECT CA2 4 NG2 CB2 CT2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 4 CB2 CD2 HG21 HG22 CONECT O12 1 CT2 CONECT O22 2 CT2 H22 CONECT CT2 3 CA2 O12 O22 CONECT OEC 1 CD2 CONECT CD2 3 CG2 OEC NG3 CONECT NG3 3 CD2 CA3 HG3 CONECT CA3 4 NG3 CB3 CT3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CB3 CD3 HG31 HG32 CONECT CD3 3 CG3 OED OEN CONECT OED 1 CD3 CONECT OEN 2 CD3 H23E CONECT O13 1 CT3 CONECT O23 2 CT3 H23 CONECT CT3 3 CA3 O13 O23 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HG1 1 NG1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT H21 1 O21 CONECT H5A 1 C5A CONECT HG2 1 NG2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT H22 1 O22 CONECT HG3 1 NG3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT H23E 1 OEN CONECT H23 1 O23 END HET TGF 89 HETSYN TGF TRIGLU-5-FORMYL-TETRAHYDROFOLATE HETNAM TGF 2-[4-(4-{4-[(2-AMINO-5-FORMYL-4-OXO-3,4,5,6,7,8-HEXAHYD HETNAM 2 TGF RO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-4-CARBOXY- HETNAM 3 TGF BUTYRYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-PENTANEDIOIC ACID FORMUL TGF C30 H37 N9 O13 RESIDUE TGG 49 CONECT OC1 1 CO1 CONECT CO1 3 OC1 OT1 CA1 CONECT OT1 2 CO1 HT1 CONECT CA1 4 CO1 NN1 CB1 HA1 CONECT NN1 3 CA1 HN11 HN12 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 OE1 NN2 CONECT OE1 1 CD1 CONECT NN2 3 CD1 CA2 HN2 CONECT CA2 4 NN2 CO2 CB2 HA2 CONECT CO2 3 CA2 OC2 NN3 CONECT OC2 1 CO2 CONECT NN3 3 CO2 CA3 HN3 CONECT CA3 4 NN3 CO3 HA31 HA32 CONECT CO3 3 CA3 OC3 OT3 CONECT OC3 1 CO3 CONECT OT3 2 CO3 HT3 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 CD2 CONECT CD2 4 SG2 CE2 CF2 HD2 CONECT CE2 3 CD2 OE2 OF2 CONECT OE2 1 CE2 CONECT OF2 2 CE2 HF2 CONECT CF2 4 CD2 CH2 HF21 HF22 CONECT CH2 3 CF2 OI2 OJ2 CONECT OI2 1 CH2 CONECT OJ2 2 CH2 HJ2 CONECT HT1 1 OT1 CONECT HA1 1 CA1 CONECT HN11 1 NN1 CONECT HN12 1 NN1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 NN2 CONECT HA2 1 CA2 CONECT HN3 1 NN3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HT3 1 OT3 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD2 1 CD2 CONECT HF2 1 OF2 CONECT HF21 1 CF2 CONECT HF22 1 CF2 CONECT HJ2 1 OJ2 END HET TGG 49 HETNAM TGG GAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE FORMUL TGG C14 H21 N3 O10 S1 RESIDUE TGL 173 CONECT CA1 3 CA2 OA1 OG1 CONECT CA2 4 CA1 CA3 HA21 HA22 CONECT CA3 4 CA2 CA4 HA31 HA32 CONECT CA4 4 CA3 CA5 HA41 HA42 CONECT CA5 4 CA4 CA6 HA51 HA52 CONECT CA6 4 CA5 CA7 HA61 HA62 CONECT CA7 4 CA6 CA8 HA71 HA72 CONECT CA8 4 CA7 CA9 HA81 HA82 CONECT CA9 4 CA8 C20 HA91 HA92 CONECT OA1 1 CA1 CONECT CB1 3 CB2 OB1 OG2 CONECT CB2 4 CB1 CB3 HB21 HB22 CONECT CB3 4 CB2 CB4 HB31 HB32 CONECT CB4 4 CB3 CB5 HB41 HB42 CONECT CB5 4 CB4 CB6 HB51 HB52 CONECT CB6 4 CB5 CB7 HB61 HB62 CONECT CB7 4 CB6 CB8 HB71 HB72 CONECT CB8 4 CB7 CB9 HB81 HB82 CONECT CB9 4 CB8 C10 HB91 HB92 CONECT C10 4 CB9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C29 H141 H142 CONECT OB1 1 CB1 CONECT OG1 2 CA1 CG1 CONECT CG1 4 OG1 CG2 HG11 HG12 CONECT CG2 4 CG1 OG2 CG3 HG2 CONECT OG2 2 CB1 CG2 CONECT CG3 4 CG2 OG3 HG31 HG32 CONECT OG3 2 CG3 CC1 CONECT CC1 3 OG3 CC2 OC1 CONECT CC2 4 CC1 CC3 HC21 HC22 CONECT CC3 4 CC2 CC4 HC31 HC32 CONECT CC4 4 CC3 CC5 HC41 HC42 CONECT CC5 4 CC4 CC6 HC51 HC52 CONECT CC6 4 CC5 CC7 HC61 HC62 CONECT CC7 4 CC6 CC8 HC71 HC72 CONECT CC8 4 CC7 CC9 HC81 HC82 CONECT CC9 4 CC8 C15 HC91 HC92 CONECT C15 4 CC9 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C33 H191 H192 CONECT OC1 1 CC1 CONECT C20 4 CA9 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C14 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C19 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA61 1 CA6 CONECT HA62 1 CA6 CONECT HA71 1 CA7 CONECT HA72 1 CA7 CONECT HA81 1 CA8 CONECT HA82 1 CA8 CONECT HA91 1 CA9 CONECT HA92 1 CA9 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HB81 1 CB8 CONECT HB82 1 CB8 CONECT HB91 1 CB9 CONECT HB92 1 CB9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG2 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HC21 1 CC2 CONECT HC22 1 CC2 CONECT HC31 1 CC3 CONECT HC32 1 CC3 CONECT HC41 1 CC4 CONECT HC42 1 CC4 CONECT HC51 1 CC5 CONECT HC52 1 CC5 CONECT HC61 1 CC6 CONECT HC62 1 CC6 CONECT HC71 1 CC7 CONECT HC72 1 CC7 CONECT HC81 1 CC8 CONECT HC82 1 CC8 CONECT HC91 1 CC9 CONECT HC92 1 CC9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET TGL 173 HETSYN TGL TRIACYLGLYCEROL HETNAM TGL TRISTEAROYLGLYCEROL FORMUL TGL C57 H110 O6 RESIDUE TGN 45 CONECT C8 4 C10 C29 C6 H8 CONECT C10 4 C8 N12 C18 H10 CONECT N12 3 C10 C14 C24 CONECT C14 4 N12 H141 H142 H143 CONECT C18 4 C10 C21 H181 H182 CONECT C21 4 C18 C24 H211 H212 CONECT C24 4 N12 C21 C26 H24 CONECT C26 4 C24 C29 H261 H262 CONECT C29 4 C8 C26 O1 H29 CONECT O1 2 C29 P2 CONECT P2 4 O1 O17 O3 C4 CONECT O17 1 P2 CONECT O3 2 P2 HO3 CONECT C4 3 P2 C5 C13 CONECT C5 3 C4 C7 H5 CONECT C13 3 C4 C11 H13 CONECT C7 3 C5 C9 H7 CONECT C9 3 C7 C11 H9 CONECT C11 3 C13 C9 H11 CONECT C6 3 C8 O7 O5 CONECT O7 1 C6 CONECT O5 2 C6 C1 CONECT C1 4 O5 H11A H12 H13A CONECT H8 1 C8 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 END HET TGN 45 HETNAM TGN 3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCL HETNAM 2 TGN O[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER FORMUL TGN C16 H22 N1 O5 P1 RESIDUE TGP 37 CONECT S5' 2 C5' P CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21 H22 CONECT N1 3 C2 C6 H1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 S5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT P 4 S5' OP3 OP1 OP2 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 END HET TGP 37 HETNAM TGP 5'-THIO-2'-DEOXY-GUANOSINE PHOSPHONIC ACID FORMUL TGP C10 H14 N5 O6 P1 S1 RESIDUE TGT 43 CONECT C1 4 C2 C7 O6 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O10 H3 CONECT C4 4 C3 C5 O1 H4 CONECT C5 4 C4 C8 O2 S1 CONECT C6 4 C7 S1 H61 H62 CONECT C7 4 C1 C6 C9 O1 CONECT C8 3 C5 O3 N1 CONECT C9 3 C7 O4 O5 CONECT C10 3 C11 O10 O11 CONECT C11 4 C10 H111 H112 H113 CONECT O1 2 C4 C7 CONECT O2 2 C5 HO2 CONECT O3 1 C8 CONECT O4 1 C9 CONECT O5 2 C9 HO5 CONECT O6 2 C1 P1 CONECT O7 2 P1 HO7 CONECT O8 1 P1 CONECT O9 2 P1 HO9 CONECT O10 2 C3 C10 CONECT O11 1 C10 CONECT N1 3 C8 HN11 HN12 CONECT N2 3 C2 HN21 HN22 CONECT P1 4 O6 O7 O8 O9 CONECT S1 2 C5 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HO9 1 O9 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET TGT 43 HETSYN TGT (1R,4R,5R,6R,7S,8R)-6-ACETOXY-7-AMINO-4-CARBAMOYL-4-HYD HETSYN 2 TGT ROXY-8-(PHOSPHONOOXY)-9-OXA-3-THIABICYCLO[3.3.1]NONANE- HETSYN 3 TGT 1-CARBOXYLIC ACID HETNAM TGT TAGETITOXIN FORMUL TGT C11 H17 N2 O11 P1 S1 RESIDUE TGU 63 CONECT C1A 4 C2A O1X O5A H1A CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C2A C4A O3A H3A CONECT C4A 4 C3A C5A O4A H4A CONECT C5A 4 C4A C6A O5A H5A CONECT C6A 3 C5A O6A OAC CONECT O1X 2 C1A H1X CONECT O2A 2 C2A HA CONECT O3A 2 C3A HB CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT O6A 1 C6A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B O5B H5B CONECT C6B 3 C5B O6B OAN CONECT O2B 2 C2B HC CONECT O3B 2 C3B HD CONECT O4B 2 C4B C1C CONECT O5B 2 C1B C5B CONECT O6B 2 C6B H6B CONECT C1C 4 O4B C2C O5C H1C CONECT C2C 4 C1C C3C O2C H2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C C5C O4C H4C CONECT C5C 4 C4C C6C O5C H5C CONECT C6C 3 C5C O6C OAZ CONECT O2C 2 C2C HE CONECT O3C 2 C3C HF CONECT O4C 2 C4C HG CONECT O5C 2 C1C C5C CONECT O6C 2 C6C H6C CONECT OAC 2 C6A HAC CONECT OAN 1 C6B CONECT OAZ 1 C6C CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H1X 1 O1X CONECT H3A 1 C3A CONECT HA 1 O2A CONECT H4A 1 C4A CONECT HB 1 O3A CONECT H5A 1 C5A CONECT HAC 1 OAC CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT HC 1 O2B CONECT H4B 1 C4B CONECT HD 1 O3B CONECT H5B 1 C5B CONECT H6B 1 O6B CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT HE 1 O2C CONECT H4C 1 C4C CONECT HF 1 O3C CONECT H5C 1 C5C CONECT HG 1 O4C CONECT H6C 1 O6C END HET TGU 63 HETNAM TGU TRIGALACTURONIC ACID FORMUL TGU C18 H26 O19 RESIDUE TH0 15 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 O1 C3 CONECT O1 2 C2 HO1 CONECT S1 2 C3 HS1 CONECT C3 3 C2 S1 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O3 CONECT O3 2 C6 HO3 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HS1 1 S1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO3 1 O3 END HET TH0 15 HETNAM TH0 4-MERCAPTOBENZENE-1,3-DIOL FORMUL TH0 C6 H6 O2 S1 RESIDUE TH1 38 CONECT C1 4 C2 O5 C7 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 C1 N1 S1 CONECT N1 2 C7 C8 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 S1 CONECT S1 2 C7 C13 CONECT C14 4 C10 H141 H142 H143 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET TH1 38 HETSYN TH1 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-BENZOTHIAZOLE HETNAM TH1 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-BENZOTHIAZOLE FORMUL TH1 C14 H17 N1 O5 S1 RESIDUE TH2 60 CONECT C1 4 C2 C10 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 C20 CONECT C18 4 C13 H181 H182 H183 CONECT C20 3 O17 O20 C22 CONECT O20 1 C20 CONECT C21 4 C22 C23 H211 H212 CONECT C22 4 C20 C21 H221 H222 CONECT C23 3 C21 O23 O24 CONECT O23 1 C23 CONECT O24 2 C23 H24 CONECT C19 4 C10 H191 H192 H193 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 O24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TH2 60 HETSYN TH2 4-OXO-4-{[(8ALPHA,9BETA,10ALPHA,13ALPHA,14BETA,17ALPHA) HETSYN 2 TH2 -3-OXOANDROST-4-EN-17-YL]OXY}BUTANOIC ACID HETNAM TH2 TESTOSTERONE HEMISUCCINATE FORMUL TH2 C23 H32 O5 RESIDUE TH3 129 CONECT C1 4 C2 C7P H1C1 H1C2 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 4 N3 C5 H4C1 H4C2 CONECT C5 4 C4 S6 H5C1 H5C2 CONECT S6 2 C5 C7 CONECT C7 3 S6 O7 C8 CONECT O7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H12A H12B CONECT C13 4 C12 C14 H13A H13B CONECT C14 4 C13 C15 H14A H14B CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H22A H22B H22C CONECT C7P 4 C1 N8P H71 H72 CONECT N8P 3 C7P C9P HN8 CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP H10 CONECT OAP 2 CAP HO1 CONECT CBP 4 CAP CDP CEP CCP CONECT CDP 4 CBP H131 H132 H133 CONECT CEP 4 CBP H141 H142 H143 CONECT CCP 4 CBP O6A H121 H122 CONECT O6A 2 CCP P2A CONECT P2A 4 O6A O4A O5A O3A CONECT O4A 1 P2A CONECT O5A 2 P2A HOA5 CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5B CONECT O1A 1 P1A CONECT O2A 2 P1A HOA2 CONECT O5B 2 P1A C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B C3B O4B H4B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O9A O8A CONECT O7A 1 P3B CONECT O9A 2 P3B HOA9 CONECT O8A 2 P3B HOA8 CONECT O4B 2 C4B C1B CONECT C1B 4 O4B N9A C2B H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C2B 4 C3B C1B O2B H2B CONECT O2B 2 C2B HO2A CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H3 1 N3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H71 1 C7P CONECT H72 1 C7P CONECT HN8 1 N8P CONECT H10 1 CAP CONECT HO1 1 OAP CONECT H131 1 CDP CONECT H132 1 CDP CONECT H133 1 CDP CONECT H141 1 CEP CONECT H142 1 CEP CONECT H143 1 CEP CONECT H121 1 CCP CONECT H122 1 CCP CONECT HOA5 1 O5A CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HOA9 1 O9A CONECT HOA8 1 O8A CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H22C 1 C22 END HET TH3 129 HETNAM TH3 TRANS DELTA2 PALMITENOYL-COENZYMEA FORMUL TH3 C37 H64 N7 O17 P3 S1 RESIDUE TH4 25 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 CL7 N2 CONECT CL7 1 C1 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H3 CONECT C4 3 C5 C3 C8 CONECT C8 4 C4 N9 H8 H8A CONECT N9 3 C8 C13 C10 CONECT C13 4 N9 C12 H13 H13A CONECT C12 4 C13 S11 H12 H12A CONECT S11 2 C12 C10 CONECT C10 3 N9 S11 N14 CONECT N14 2 C10 C15 CONECT C15 2 N14 N16 CONECT N16 1 C15 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 END HET TH4 25 HETNAM TH4 {(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin- HETNAM 2 TH4 2-ylidene}cyanamide FORMUL TH4 C10 H9 Cl1 N4 S1 RESIDUE TH5 22 CONECT CAA 4 CAH HAA1 HAA2 HAA3 CONECT CAH 3 CAA OAD OG1 CONECT OAD 1 CAH CONECT OG1 2 CAH CB CONECT CB 4 OG1 CG2 CA HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 2 C H CONECT N 3 CA HN1 HN2 CONECT OXT 1 C CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT H 1 O END HET TH5 22 HETNAM TH5 O-acetyl-L-threonine FORMUL TH5 C6 H11 N1 O4 RESIDUE TH6 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA OB1 CG HB CONECT OB1 2 CB HB1 CONECT CG 4 CB OG1 HG1C HG2C CONECT OG1 2 CG HG1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HB1 1 OB1 CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HG1 1 OG1 CONECT HXT 1 OXT END HET TH6 18 HETNAM TH6 4-HYDROXY-L-THREONINE FORMUL TH6 C4 H9 N1 O4 RESIDUE TH7 16 CONECT C1 3 C2 C6 H1 CONECT O1 2 C2 H51 CONECT S1 2 C3 O4 CONECT C2 3 C1 O1 C3 CONECT C3 3 S1 C2 C4 CONECT O3 2 C6 HO3 CONECT C4 3 C3 C5 H4 CONECT O4 2 S1 H6 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 O3 C5 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H51 1 O1 CONECT H6 1 O4 END HET TH7 16 HETSYN TH7 4-HYDROXYSULFANYLBENZENE-1,3-DIOL HETNAM TH7 2,4-dihydroxybenzenesulfenic acid FORMUL TH7 C6 H6 O3 S1 RESIDUE TH8 36 CONECT C1 4 CL1 CL2 C2 H1 CONECT CL1 1 C1 CONECT CL2 1 C1 CONECT C2 3 C1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O4 H41C H42C CONECT O4 2 C4 H4 CONECT C5 4 C3 O5 C6 H5 CONECT O5 2 C5 HA CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 S12 CONECT O9A 1 S12 CONECT O9B 1 S12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 S12 H121 H122 H123 CONECT S12 4 C9 O9A O9B C12 CONECT H1 1 C1 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H5 1 C5 CONECT H4 1 O4 CONECT HA 1 O5 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET TH8 36 HETNAM TH8 THIAMPHENICOL FORMUL TH8 C12 H15 Cl2 N1 O5 S1 RESIDUE TH9 52 CONECT CAA 4 CAK H1 H2 H3 CONECT OAB 1 CAU CONECT OAC 1 CAV CONECT OAD 2 CAU H4 CONECT OAE 2 CAW H5 CONECT CAF 3 CAV CAW H6 CONECT CAG 3 CAH CAI H7 CONECT CAH 3 CAG CAX H8 CONECT CAI 3 CAG CAY H9 CONECT CAJ 3 CAX CAY H10 CONECT CAK 4 CAA CAL H11 H12 CONECT CAL 4 CAK CAM H13 H14 CONECT CAM 4 CAL CAN H15 H16 CONECT CAN 4 CAM CAQ H17 H18 CONECT CAO 4 CAP CAR H19 H20 CONECT CAP 4 CAO NAS H21 H22 CONECT CAQ 4 CAN OAT H23 H24 CONECT CAR 4 CAO CAX H25 H26 CONECT NAS 3 CAP CAV H27 CONECT OAT 2 CAQ CAY CONECT CAU 3 OAB OAD CAW CONECT CAV 3 OAC CAF NAS CONECT CAW 3 OAE CAF CAU CONECT CAX 3 CAH CAJ CAR CONECT CAY 3 CAI CAJ OAT CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 OAD CONECT H5 1 OAE CONECT H6 1 CAF CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAK CONECT H12 1 CAK CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 CAN CONECT H18 1 CAN CONECT H19 1 CAO CONECT H20 1 CAO CONECT H21 1 CAP CONECT H22 1 CAP CONECT H23 1 CAQ CONECT H24 1 CAQ CONECT H25 1 CAR CONECT H26 1 CAR CONECT H27 1 NAS END HET TH9 52 HETSYN TH9 BPH-1063 HETNAM TH9 (2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy- HETNAM 2 TH9 4-oxobut-2-enoic acid FORMUL TH9 C19 H27 N1 O5 RESIDUE THA 29 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 2 C3 C8 CONECT C8 3 N7 C9 C11 CONECT C9 3 C8 C10 C14 CONECT C10 3 C4 C9 N15 CONECT C11 4 C8 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C9 C13 H141 H142 CONECT N15 3 C10 HN51 HN52 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN51 1 N15 CONECT HN52 1 N15 END HET THA 29 HETNAM THA TACRINE FORMUL THA C13 H14 N2 RESIDUE THB 32 CONECT N1 2 C2 C8A CONECT N2 3 C2 HN21 HN22 CONECT C2 3 N1 N2 N3 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 C8A N5 CONECT C8A 3 N1 C4A N8 CONECT N8 3 C8A C7 H8 CONECT C7 4 N8 C6 H71 H72 CONECT C6 4 C7 N5 C9 H6 CONECT N5 3 C4A C6 H5 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO1 CONECT C11 4 C10 H111 H112 H113 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 N3 CONECT H8 1 N8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H5 1 N5 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO1 1 O10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET THB 32 HETSYN THB 5,6,7,8-TETRAHYDROBIOPTERIN HETNAM THB TETRAHYDROBIOPTERIN FORMUL THB C9 H15 N5 O3 RESIDUE THC 22 CONECT N 3 CN CA H CONECT CN 3 N ON CM CONECT ON 1 CN CONECT CM 4 CN HM1 HM2 HM3 CONECT CA 4 N CB C HA CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET THC 22 HETNAM THC N-METHYLCARBONYLTHREONINE FORMUL THC C6 H11 N1 O4 RESIDUE THD 52 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 3 N3 S1 C8 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 O7 H7C1 H7C2 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB HO3B CONECT C8 3 C2 O9 C9 CONECT O9 2 C8 H9 CONECT C9 4 C8 O10 H9C1 H9C2 CONECT O10 2 C9 H10 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HO1A 1 O1A CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT H9 1 O9 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 O10 END HET THD 52 HETSYN THD ({ALPHA,BETA}-DIHYDROXYETHYL)-THIAMIN DIPHOSPHATE HETNAM THD 2-[3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-2-(1,2-DI HETNAM 2 THD HYDROXYETHYL)-4-METHYL-1,3-THIAZOL-3-IUM-5-YL]ETHYL TRI HETNAM 3 THD HYDROGEN DIPHOSPHATE FORMUL THD C14 H22 N4 O9 P2 S1 RESIDUE THE 16 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 O4 O5 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 1 C4 CONECT O5 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET THE 16 HETNAM THE THREONATE ION FORMUL THE C4 H7 O5 1- RESIDUE THF 57 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 CP1 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 HN0 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N5 O3 HCP1 HCP2 CONECT O3 2 CP1 HO3 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN0 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HCP1 1 CP1 CONECT HCP2 1 CP1 CONECT HO3 1 O3 END HET THF 57 HETNAM THF 5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID FORMUL THF C20 H23 N7 O7 RESIDUE THG 55 CONECT N3 3 C2 C4 HN3 CONECT C2 3 N3 N1 N2 CONECT N1 2 C2 C8A CONECT C8A 3 N1 C4A N8 CONECT C4A 3 C8A C4 N5 CONECT C4 3 N3 C4A O4 CONECT N8 3 C8A C7 HN8 CONECT C7 4 N8 C6 HC71 HC72 CONECT C6 4 C7 N5 C9 HC6 CONECT N5 3 C4A C6 HN5 CONECT C9 4 C6 N10 HC91 HC92 CONECT N10 3 C9 C4' H10 CONECT C4' 3 N10 C3' C5' CONECT C3' 3 C4' C2' HC3 CONECT C2' 3 C3' C1' HC2 CONECT C1' 3 C2' C6' C11 CONECT C6' 3 C1' C5' HC61 CONECT C5' 3 C4' C6' HC5 CONECT C11 3 C1' N O11 CONECT N 3 C11 CA HN CONECT CA 4 N C CB HCA CONECT C 3 CA OX2 OX1 CONECT OX2 2 C HX2 CONECT OX1 1 C CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 4 CB CD HCG1 HCG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT O11 1 C11 CONECT O4 1 C4 CONECT N2 3 C2 HN21 HN22 CONECT HN3 1 N3 CONECT HN8 1 N8 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC6 1 C6 CONECT HN5 1 N5 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H10 1 N10 CONECT HC3 1 C3' CONECT HC2 1 C2' CONECT HC61 1 C6' CONECT HC5 1 C5' CONECT HN 1 N CONECT HCA 1 CA CONECT HX2 1 OX2 CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HE2 1 OE2 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET THG 55 HETNAM THG (6S)-5,6,7,8-TETRAHYDROFOLATE FORMUL THG C19 H23 N7 O6 RESIDUE THH 58 CONECT OE1 2 CD HE1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB HG1 HG2 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB CT N HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT N 3 CA C HN CONECT C 3 N O C12 CONECT O 1 C CONECT C12 3 C C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 N10 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT N10 3 C15 C9 H10 CONECT C9 4 N10 C6 H91 H92 CONECT C6 4 C9 C7 N5 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N8 N1 C4A CONECT N1 2 C8A C2 CONECT C4A 3 C8A N5 C4 CONECT N5 3 C6 C4A C11 CONECT C11 4 N5 H111 H112 H113 CONECT C4 3 C4A O4 N3 CONECT O4 2 C4 HO4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 NA2 CONECT NA2 3 C2 HA21 HA22 CONECT HE1 1 OE1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HO2 1 O2 CONECT HN 1 N CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H10 1 N10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HO4 1 O4 CONECT HA21 1 NA2 CONECT HA22 1 NA2 END HET THH 58 HETSYN THH 5-METHYLTETRAHYDROFOLATE HETNAM THH N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHY HETNAM 2 THH DROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID FORMUL THH C20 H25 N7 O6 RESIDUE THI 32 CONECT S1 2 C2 C12 CONECT C2 4 S1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C12 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 4 S1 N4 C11 C1' CONECT C1' 3 C12 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET THI 32 HETNAM THI THIAZOLO-3-PHENYLISOINDOL-1-ONE FORMUL THI C16 H13 N1 O1 S1 RESIDUE THJ 5 CONECT S1 4 O1 O2 O3 S2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT S2 1 S1 END HET THJ 5 HETNAM THJ THIOSULFATE FORMUL THJ O3 S2 2- RESIDUE THK 56 CONECT N1 3 C2 C6 C7 CONECT C2 4 N1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 O19 C5 C20 CONECT O19 2 C4 HO9 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C12 S51 S58 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 F18 C16 CONECT F18 1 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C20 3 C4 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 CL6 C24 CONECT CL6 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT S51 2 C10 C52 CONECT C52 4 S51 C55 H521 H522 CONECT C55 4 C52 S58 H551 H552 CONECT S58 2 C10 C55 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO9 1 O19 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H551 1 C55 CONECT H552 1 C55 END HET THK 56 HETNAM THK 4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITH HETNAM 2 THK IOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL FORMUL THK C23 H27 Cl1 F1 N1 O1 S2 RESIDUE THL 55 CONECT N 3 CA C HN CONECT CA 4 N CB CT HA CONECT C 3 N O C11 CONECT O 1 C CONECT C4 3 O4 C4A N3 CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 C4A N8 N1 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 H10 CONECT C11 3 C C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT NA2 3 C2 HA21 HA22 CONECT N3 2 C4 C2 CONECT N1 3 C8A C2 HN1 CONECT C2 3 NA2 N3 N1 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT HN 1 N CONECT HA 1 CA CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT HN1 1 N1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 OE1 CONECT HO2 1 O2 END HET THL 55 HETSYN THL TETRAHYDROFOLIC ACID; TETRAHYDROFOLATE; 5,6,7,8-TETRAHY HETSYN 2 THL DROFOLIC ACID HETNAM THL N-[4-({[(6S)-2-AMINO-4-OXO-1,4,5,6,7,8-HEXAHYDROPTERIDI HETNAM 2 THL N-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID FORMUL THL C19 H23 N7 O6 RESIDUE THM 31 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 END HET THM 31 HETSYN THM DEOXYTHYMIDINE; 2'-DEOXYTHYMIDINE HETNAM THM THYMIDINE FORMUL THM C10 H14 N2 O5 RESIDUE THN 37 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 H3'1 H3'2 CONECT C4 4 C3 C4' N5 H4 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' HO4 CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 3 S1 N5 C7 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 C7 O9A O9B CONECT O9A 1 C8 CONECT O9B 2 C8 HO9 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4 1 C4 CONECT HO4 1 O4A CONECT H7 1 C7 CONECT HO9 1 O9B CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET THN 37 HETSYN THN HYDROLYZED CEPHALOTHIN HETNAM THN 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METH HETNAM 2 THN YLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID FORMUL THN C14 H14 N2 O5 S2 RESIDUE THO 18 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB HG1 CONECT C 4 CA O HC1 HC2 CONECT O 2 C HO CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 OG1 CONECT HC1 1 C CONECT HC2 1 C CONECT HO 1 O END HET THO 18 HETNAM THO REDUCED THREONINE FORMUL THO C4 H11 N1 O2 RESIDUE THP 41 CONECT P2 4 O4P O5P O6P O5' CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT P1 4 O1P O2P O3P O3' CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O5' 2 P2 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P1 C3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 CONECT HOP5 1 O5P CONECT HOP6 1 O6P CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H51 1 C5M CONECT H52 1 C5M CONECT H53 1 C5M CONECT H6 1 C6 END HET THP 41 HETNAM THP THYMIDINE-3',5'-DIPHOSPHATE FORMUL THP C10 H16 N2 O11 P2 RESIDUE THQ 23 CONECT N1 2 C1 C3 CONECT C1 3 N1 S1 H11 CONECT S1 2 C1 C2 CONECT C2 3 S1 C3 C4 CONECT C3 3 N1 C2 CM3 CONECT CM3 4 C3 HM31 HM32 HM33 CONECT C4 4 C2 C5 HC41 HC42 CONECT C5 4 C4 O7 HC51 HC52 CONECT O7 2 C5 P CONECT P 4 O7 O8 O9 O10 CONECT O8 1 P CONECT O9 2 P H91 CONECT O10 2 P H101 CONECT H11 1 C1 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT H91 1 O9 CONECT H101 1 O10 END HET THQ 23 HETNAM THQ PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] HETNAM 2 THQ ESTER FORMUL THQ C6 H10 N1 O4 P1 S1 RESIDUE THR 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET THR 17 HETNAM THR THREONINE FORMUL THR C4 H9 N1 O3 RESIDUE THS 36 CONECT P 4 O1P S2P S3P O5' CONECT O1P 1 P CONECT S2P 2 P HSP2 CONECT S3P 2 P HSP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 CONECT HSP2 1 S2P CONECT HSP3 1 S3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 END HET THS 36 HETNAM THS THYMIDINE-5'-(DITHIO)PHOSPHATE FORMUL THS C10 H15 N2 O6 P1 S2 RESIDUE THT 63 CONECT C1 4 C2 HC11 HC12 HC13 CONECT C2 3 C1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN31 CONECT C4 4 N3 C5 HC41 HC42 CONECT C5 4 C4 S6 HC51 HC52 CONECT S6 2 C5 C7 CONECT C7 3 S6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 HC81 HC82 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HN31 1 N3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET THT 63 HETSYN THT C16-FATTY-ACYL-SUBSTRATE-MIMIC HETNAM THT TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER FORMUL THT C20 H39 N1 O2 S1 RESIDUE THU 30 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT HN3 1 N3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET THU 30 HETNAM THU TETRAHYDRODEOXYURIDINE FORMUL THU C9 H14 N2 O5 RESIDUE THV 57 CONECT O2B 2 PB H2B CONECT PB 4 O2B O3B O1B O3A CONECT O3B 2 PB H3B CONECT O1B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5G CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5G 2 PA C5B CONECT C5B 4 O5G C5A H5B1 H5B2 CONECT C5A 4 C5B C5 H5A1 H5A2 CONECT C5 3 C5A C4 S1 CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT S1 2 C5 C2 CONECT C2 3 S1 C8 N3 CONECT C8 3 C2 O9 C9 CONECT O9 2 C8 H9 CONECT C9 4 C8 C10 C11 HA CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT N3 3 C4 C2 C35 CONECT C35 4 N3 C5' H351 H352 CONECT C5' 3 C35 C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H1A 1 O1A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H9 1 O9 CONECT HA 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H6' 1 C6' CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET THV 57 HETNAM THV C2-1-HYDROXY-3-METHYL-PROPYL-THIAMIN DIPHOSPHATE FORMUL THV C16 H26 N4 O8 P2 S1 RESIDUE THW 58 CONECT C10 3 C12 C9 H10 CONECT C12 3 C10 C14 H12 CONECT C14 3 C12 C13 H14 CONECT C13 3 C14 C11 H13 CONECT C11 3 C13 C9 H11 CONECT C9 3 C10 C11 C8 CONECT C8 3 C9 O9 C2 CONECT O9 2 C8 H9 CONECT C2 3 C8 S1 N3 CONECT S1 2 C2 C5 CONECT C5 3 S1 C5A C4 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B PA CONECT PA 4 O5G O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB H3B CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT N3 3 C2 C4 C35 CONECT C35 4 N3 C5' H351 H352 CONECT C5' 3 C35 C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H9 1 O9 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H351 1 C35 CONECT H352 1 C35 CONECT H6' 1 C6' CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET THW 58 HETNAM THW C2-1-HYDROXYPHENYL-THIAMIN DIPHOSPHATE FORMUL THW C19 H24 N4 O8 P2 S1 RESIDUE THX 126 CONECT C1' 4 C2' N1 O4' H1' CONECT C10 4 C11 C9 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N4 H121 H122 CONECT C13 3 C14 N4 O6 CONECT C14 3 C13 C15 N5 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 N5 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C2 3 N1 N3 O2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C20 3 C19 C21 N6 CONECT C21 3 C16 C20 C22 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 N6 H231 H232 CONECT C24 3 C25 N6 O7 CONECT C25 3 C24 C26 N7 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 N7 CONECT C29 3 C28 C30 H29 CONECT C3' 4 C2' C4' O3' H3' CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 N8 CONECT C32 3 C27 C31 C33 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 N8 H341 H342 CONECT C35 3 C36 N8 O8 CONECT C36 3 C35 C37 N9 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C43 CONECT C39 3 C38 C40 N9 CONECT C4 3 C5 N3 O4 CONECT C4' 4 C3' C5' O4' H4' CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 N10 CONECT C43 3 C38 C42 C44 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 N10 H451 H452 CONECT C46 3 N10 N15 O9 CONECT C5 3 C4 C5M C6 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 C5 N1 H6 CONECT C7 4 C8 O3P H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C10 C8 H91 H92 CONECT N1 3 C1' C2 C6 CONECT N10 3 C42 C45 C46 CONECT N15 3 C46 H151 H152 CONECT N3 3 C2 C4 H3 CONECT N4 3 C12 C13 HN4 CONECT N5 3 C14 C17 HN5 CONECT N6 3 C20 C23 C24 CONECT N7 3 C25 C28 HN7 CONECT N8 3 C31 C34 C35 CONECT N9 3 C36 C39 HN9 CONECT O1P 1 P CONECT O2 1 C2 CONECT O2P 2 P HOP2 CONECT O3' 2 C3' HO'3 CONECT O3P 2 C7 P CONECT O4 1 C4 CONECT O4' 2 C1' C4' CONECT O5' 2 C5' P CONECT O6 1 C13 CONECT O7 1 C24 CONECT O8 1 C35 CONECT O9 1 C46 CONECT P 4 O1P O2P O3P O5' CONECT H1' 1 C1' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H37 1 C37 CONECT H4' 1 C4' CONECT H40 1 C40 CONECT H41 1 C41 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H3 1 N3 CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HOP2 1 O2P CONECT HO'3 1 O3' END HET THX 126 HETSYN THX CDPI3 HETNAM THX PHOSPHONIC ACID 6-({6-[6-(6-CARBAMOYL-3,6,7,8-TETRAHYDR HETNAM 2 THX O-3,6-DIAZA-AS-INDACENE-2-CARBONYL)-3,6,7,8-TETRAHYDRO- HETNAM 3 THX 3,6-DIAZA-AS-INDOCENE-2-CARBONYL]-3,6,7,8-TETRAHYDRO-3, HETNAM 4 THX 6-DIAZA-AS-INDACENE-2-CARBONL}-AMINO)-HEXYL ESTER 5-(5- HETNAM 5 THX METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHY HETNAM 6 THX DRO-FURAN-2-YLMETHYL ESTER FORMUL THX C50 H53 N10 O12 P1 RESIDUE THY 60 CONECT O2B 2 PB H2B CONECT PB 4 O2B O3B O1B O3A CONECT O3B 2 PB H3B CONECT O1B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5G CONECT O1A 1 PA CONECT O2A 2 PA H3A CONECT O5G 2 PA C5B CONECT C5B 4 O5G C5A H5B1 H5B2 CONECT C5A 4 C5B C5 H5A1 H5A2 CONECT C5 3 C5A C4 S1 CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT S1 2 C5 C2 CONECT C2 3 S1 C8 N3 CONECT C8 3 C2 O9 C9 CONECT O9 2 C8 H9 CONECT C9 4 C8 C11 C10 HA CONECT C11 4 C9 H111 H112 H113 CONECT C10 4 C9 C12 H101 H102 CONECT C12 4 C10 H121 H122 H123 CONECT N3 3 C4 C2 C35 CONECT C35 4 N3 C5' H351 H352 CONECT C5' 3 C35 C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 CONECT H2B 1 O2B CONECT H3B 1 O3B CONECT H3A 1 O2A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H9 1 O9 CONECT HA 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H6' 1 C6' CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET THY 60 HETNAM THY C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN DIPHOSPHATE FORMUL THY C17 H28 N4 O8 P2 S1 RESIDUE THZ 37 CONECT C 3 O CA C17 CONECT N 3 CA H H2 CONECT O 1 C CONECT S1 2 C17 C71 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT N11 2 C17 C21 CONECT C17 3 C S1 N11 CONECT C21 3 N11 C31 C71 CONECT C31 3 C21 C41 H31 CONECT C41 3 C31 C51 H41 CONECT C51 3 C41 C61 H51 CONECT C61 3 C51 C71 H61 CONECT C71 3 S1 C21 C61 CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT H31 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H61 1 C61 CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 END HET THZ 37 HETNAM THZ 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]g HETNAM 2 THZ uanidine FORMUL THZ C13 H17 N5 O1 S1 RESIDUE TI1 54 CONECT SG 2 CA1 HS CONECT CA1 4 SG CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 4 CG1 CE1 HD11 HD12 CONECT CE1 4 CD1 CF1 HE11 HE12 CONECT CF1 4 CE1 HF11 HF12 HF13 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD3 CD4 CONECT CD3 3 CG2 CE3 HD3 CONECT CD4 3 CG2 CE4 HD4 CONECT CE3 3 CD3 CZ2 HE3 CONECT CE4 3 CD4 CZ2 HE4 CONECT CZ2 3 CE3 CE4 HZ2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 HB31 HB32 HB33 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HS 1 SG CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HF11 1 CF1 CONECT HF12 1 CF1 CONECT HF13 1 CF1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HZ2 1 CZ2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HB33 1 CB3 CONECT HXT 1 OXT END HET TI1 54 HETNAM TI1 [2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA FORMUL TI1 C19 H28 N2 O4 S1 RESIDUE TI2 63 CONECT SG 2 CA1 HS CONECT CA1 4 SG CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD2 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 CD3 CD4 CONECT CD3 3 CG2 CE3 HD3 CONECT CD4 3 CG2 CE4 HD4 CONECT CE3 3 CD3 CZ2 HE3 CONECT CE4 3 CD4 CZ2 HE4 CONECT CZ2 3 CE3 CE4 HZ2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 3 CB3 CD5 CD6 CONECT CD5 3 CG3 CE5 HD5 CONECT CE5 3 CD5 CZ3 HE5 CONECT CD6 3 CG3 CE6 HD6 CONECT CE6 3 CD6 CZ3 HE6 CONECT CZ3 3 CE5 CE6 OH CONECT OH 2 CZ3 HO CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HS 1 SG CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HZ2 1 CZ2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HD5 1 CD5 CONECT HE5 1 CE5 CONECT HD6 1 CD6 CONECT HE6 1 CE6 CONECT HO 1 OH CONECT HXT 1 OXT END HET TI2 63 HETNAM TI2 (2-SULFANYL-3-PHENYLPROPANOYL)-PHE-TYR FORMUL TI2 C27 H28 N2 O5 S1 RESIDUE TI3 53 CONECT SG 2 CA1 HS CONECT CA1 4 SG CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD2 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 HA21 HA22 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CD3 CA3 CONECT CD3 4 N3 CG3 CG4 HD3 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 CG3 HB31 HB32 CONECT CG3 4 CD3 CB3 HG31 HG32 CONECT CG4 3 CD3 CD5 CD4 CONECT CD5 3 CG4 CE5 HD5 CONECT CD4 3 CG4 CE4 HD4 CONECT CE5 3 CD5 CZ3 HE5 CONECT CE4 3 CD4 CZ3 HE4 CONECT CZ3 3 CE5 CE4 HZ3 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HS 1 SG CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HN2 1 N2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HD3 1 CD3 CONECT HA3 1 CA3 CONECT HB31 1 CB3 CONECT HB32 1 CB3 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HD5 1 CD5 CONECT HD4 1 CD4 CONECT HE5 1 CE5 CONECT HE4 1 CE4 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT END HET TI3 53 HETSYN TI3 RB106 HETNAM TI3 [(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLIN HETNAM 2 TI3 E) FORMUL TI3 C22 H24 N2 O4 S1 RESIDUE TIA 28 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C1' CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C6 CONECT C5 3 S1 C4 H5 CONECT C6 3 C4 O6 N6 CONECT O6 1 C6 CONECT N6 3 C6 HN61 HN62 CONECT C1' 4 C2 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT H5 1 C5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' END HET TIA 28 HETNAM TIA 2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZOLE FORMUL TIA C9 H12 N2 O4 S1 RESIDUE TIB 41 CONECT N1 3 C2 C11 C12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 C14 H3 CONECT N4 3 C3 C5 C15 CONECT C5 4 N4 C13 H51 H52 CONECT C6 3 C7 C13 H6 CONECT C7 3 C6 CL7 C8 CONECT CL7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C12 CONECT N10 3 C9 C11 H10 CONECT C11 3 N1 N10 S11 CONECT S11 1 C11 CONECT C12 3 N1 C9 C13 CONECT C13 3 C5 C6 C12 CONECT C14 4 C3 H141 H142 H143 CONECT C15 4 N4 C16 H151 H152 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TIB 41 HETNAM TIB 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA HETNAM 2 TIB HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE FORMUL TIB C16 H20 Cl1 N3 S1 RESIDUE TIC 31 CONECT C1 4 N1 C3 H1 H1A CONECT N1 3 C1 C2 C6 CONECT S1 2 C5 C9 CONECT CL1 1 C10 CONECT C2 4 N1 C4 H2 H2A CONECT C3 4 C1 C5 H3 H3A CONECT C4 3 C2 C5 C8 CONECT C5 3 S1 C3 C4 CONECT C6 4 N1 C7 H6 H6A CONECT C7 3 C6 C10 C11 CONECT C8 3 C4 C9 H8 CONECT C9 3 S1 C8 H9 CONECT C10 3 CL1 C7 C12 CONECT C11 3 C7 C13 H11 CONECT C12 3 C10 C14 H12 CONECT C13 3 C11 C14 H13 CONECT C14 3 C12 C13 H14 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET TIC 31 HETSYN TIC 5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyrid HETSYN 2 TIC ine HETNAM TIC ticlopidine FORMUL TIC C14 H14 Cl1 N1 S1 RESIDUE TID 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H6 CONECT C13 3 C5 O15 O17 CONECT O15 1 C13 CONECT O17 2 C13 HO17 CONECT C19 3 C2 N21 S24 CONECT N21 2 C19 N22 CONECT N22 2 N21 C23 CONECT C23 3 N22 S24 N30 CONECT S24 2 C19 C23 CONECT N30 3 C23 HN30 HN3A CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO17 1 O17 CONECT HN30 1 N30 CONECT HN3A 1 N30 END HET TID 22 HETNAM TID 4-(5-amino-1,3,4-thiadiazol-2-yl)benzoic acid FORMUL TID C9 H7 N3 O2 S1 RESIDUE TIF 71 CONECT C7 4 S8 C4 H7 H7A CONECT S8 4 C7 O22 O23 N9 CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT O22 1 S8 CONECT O23 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C18 C11 H10 CONECT C18 4 C10 C19 H18 H18A CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H20 H20A H20B CONECT C21 4 C19 H21 H21A H21B CONECT C11 3 C10 O17 N12 CONECT O17 1 C11 CONECT N12 3 C11 C13 C16 CONECT C13 4 N12 C24 C14 H13 CONECT C24 3 C13 O33 N25 CONECT O33 1 C24 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N12 C15 H16 H16A CONECT N25 3 C24 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 3 C26 C32 C28 CONECT C32 3 C27 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C34 C29 CONECT C34 3 C30 N35 N36 CONECT N35 2 C34 HN35 CONECT N36 3 C34 HN36 HN3A CONECT C29 3 C30 C28 H29 CONECT C28 3 C27 C29 H28 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H32 1 C32 CONECT H31 1 C31 CONECT HN35 1 N35 CONECT HN36 1 N36 CONECT HN3A 1 N36 CONECT H29 1 C29 CONECT H28 1 C28 END HET TIF 71 HETNAM TIF N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L HETNAM 2 TIF -prolinamide FORMUL TIF C26 H35 N5 O4 S1 RESIDUE TIG 35 CONECT C 3 O CA OXT CONECT N 3 C1 CA H15 CONECT O 1 C CONECT C1 4 N C2 H1 H16 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 C1 N1 H2 H2A CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HNE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HNE1 1 NE1 CONECT H15 1 N CONECT H16 1 C1 CONECT HXT 1 OXT END HET TIG 35 HETNAM TIG N-(2-aminoethyl)-L-tryptophan FORMUL TIG C13 H17 N3 O2 RESIDUE TIH 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD SD CONECT CD 3 CG CE1 HD CONECT CE1 3 CD CE2 HE1 CONECT CE2 3 CE1 SD HE2 CONECT SD 2 CG CE2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD 1 CD CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET TIH 20 HETNAM TIH BETA(2-THIENYL)ALANINE FORMUL TIH C7 H9 N1 O2 S1 RESIDUE TIL 35 CONECT O2A 2 CGA H2A CONECT CGA 3 O2A O1A CBA CONECT O1A 1 CGA CONECT CBA 4 CGA CAA HBA1 HBA2 CONECT CAA 4 CBA CC5 HAA1 HAA2 CONECT CC5 3 CAA CC6 CC4 CONECT CC6 3 CC5 CC1 HC6 CONECT CC1 3 CC6 CC2 OA CONECT CC2 3 CC1 CC3 NB CONECT CC3 3 CC2 CC4 HC3 CONECT CC4 3 CC5 CC3 HC4 CONECT OA 2 CC1 CR CONECT CR 3 OA NB OB CONECT NB 3 CC2 CR CB CONECT OB 2 CR CB2 CONECT CB2 3 OB CB1 CB3 CONECT CB1 3 CB2 CB CB6 CONECT CB 3 NB CB1 HB CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT H2A 1 O2A CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HC4 1 CC4 CONECT HC3 1 CC3 CONECT HC6 1 CC6 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB 1 CB END HET TIL 35 HETNAM TIL [2-[5-CARBOXYETHYL-2-PHENOLATO(NITRILOMETHYLIDYNE)][PHE HETNAM 2 TIL NOLATO]]CHROMIUM(III) FORMUL TIL C16 H13 Cr1 N1 O4 1+ RESIDUE TIM 45 CONECT C5 4 C6 N4 H5 H5A CONECT C6 4 C5 O1 H6 H6A CONECT O1 2 C6 C2 CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C5 C3 C7 CONECT C7 3 N4 N8 C11 CONECT N8 2 C7 S9 CONECT S9 2 N8 N10 CONECT N10 2 S9 C11 CONECT C11 3 C7 N10 O12 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H13 H13A CONECT C14 4 C13 O15 C16 H14 CONECT O15 2 C14 HO15 CONECT C16 4 C14 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 C20 C21 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT C21 4 C18 H21 H21A H21B CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT HO15 1 O15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET TIM 45 HETSYN TIM Timolol maleate HETNAM TIM (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thi HETNAM 2 TIM adiazol-3-yl)oxy]propan-2-ol FORMUL TIM C13 H24 N4 O3 S1 RESIDUE TIN 84 CONECT C1 4 C2 C6 HC11 HC12 CONECT C2 4 C1 C3 HC21 HC22 CONECT C3 4 C2 C4 C17 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C1 C5 HC61 HC62 CONECT C17 4 C3 C19 H171 H172 CONECT C19 4 C17 N2 H191 H192 CONECT N2 3 C19 C25 C38 CONECT C25 4 N2 C26 H251 H252 CONECT C26 4 C25 C29 H261 H262 CONECT C29 4 C26 C32 H291 H292 CONECT C32 4 C29 H321 H322 H323 CONECT C38 4 N2 C40 H381 H382 CONECT C40 3 C38 C43 C47 CONECT C43 3 C40 C44 HC43 CONECT C44 3 C43 C45 HC44 CONECT C45 3 C44 C46 C65 CONECT C46 3 C45 C47 C51 CONECT C47 3 C40 C46 HC47 CONECT C51 3 C46 C52 C56 CONECT C52 3 C51 C53 C7 CONECT C53 3 C52 C54 HC53 CONECT C54 3 C53 C55 HC54 CONECT C55 3 C54 C56 HC55 CONECT C56 3 C51 C55 HC56 CONECT C65 3 C45 O67 N1 CONECT C66 4 C68 N1 C74 HC66 CONECT O67 1 C65 CONECT C68 3 C66 O69 O70 CONECT O69 2 C68 HO69 CONECT O70 1 C68 CONECT N1 3 C65 C66 HN1 CONECT C74 4 C66 C76 H741 H742 CONECT C76 4 C74 S1 H761 H762 CONECT S1 2 C76 C82 CONECT C82 4 S1 H821 H822 H823 CONECT C7 4 C52 HC71 HC72 HC73 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H381 1 C38 CONECT H382 1 C38 CONECT HC43 1 C43 CONECT HC44 1 C44 CONECT HC47 1 C47 CONECT HC53 1 C53 CONECT HC54 1 C54 CONECT HC55 1 C55 CONECT HC56 1 C56 CONECT HC66 1 C66 CONECT HO69 1 O69 CONECT HN1 1 N1 CONECT H741 1 C74 CONECT H742 1 C74 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H821 1 C82 CONECT H822 1 C82 CONECT H823 1 C82 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 END HET TIN 84 HETNAM TIN 2-{(5-{[BUTYL-(2-CYCLOHEXYL-ETHYL)-AMINO]-METHYL}-2'-ME HETNAM 2 TIN THYL-BIPHENYL-2-CARBONYL)-AMINO]-4-METHYLSULFANYL-BUTYR HETNAM 3 TIN IC ACID FORMUL TIN C32 H46 N2 O3 S1 RESIDUE TIO 32 CONECT SG1 2 CB1 HG CONECT CB1 4 SG1 CA1 HB11 HB12 CONECT CA1 4 CB1 C CB2 HA11 CONECT C 3 CA1 O N CONECT O 1 C CONECT CB2 4 CA1 CG2 HB21 HB22 CONECT CG2 3 CB2 CD1 CD2 CONECT CD1 3 CG2 CE1 HD1 CONECT CD2 3 CG2 CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N 3 C CA2 HN CONECT CA2 4 N C1 HA21 HA22 CONECT C1 3 CA2 O1 OH CONECT O1 1 C1 CONECT OH 2 C1 HOH1 CONECT HG 1 SG1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HA11 1 CA1 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN 1 N CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HOH1 1 OH END HET TIO 32 HETSYN TIO THIORPHAN HETNAM TIO (2-MERCAPTOMETHYL-3-PHENYL-PROPIONYL)-GLYCINE FORMUL TIO C12 H15 N1 O3 S1 RESIDUE TIP 65 CONECT C2 4 C1 C3 H1 H2 CONECT C5 3 C4 C6 C10 CONECT C4 4 C5 C3 C18 C19 CONECT C6 3 C5 C7 H3 CONECT C7 4 C6 C8 H4 H5 CONECT PA 4 O1A O2A O3A O CONECT O1A 1 PA CONECT O2A 2 PA H6 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H7 CONECT O3B 2 PB H8 CONECT O 2 PA C15 CONECT C15 4 O C14 H9 H10 CONECT C14 3 C15 C13 H11 CONECT C13 3 C14 C16 C12 CONECT C16 4 C13 H12 H13 H14 CONECT C12 4 C13 C11 H15 H16 CONECT C11 4 C12 C9 H17 H18 CONECT C9 4 C11 C20 C10 C8 CONECT C20 4 C9 H19 H20 H21 CONECT C10 4 C5 C9 C1 H22 CONECT C1 4 C2 C10 H23 H24 CONECT C3 4 C2 C4 H25 H26 CONECT C18 4 C4 H27 H28 H29 CONECT C19 4 C4 H30 H31 H32 CONECT C8 4 C7 C9 C17 H33 CONECT C17 4 C8 H34 H35 H36 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 O2A CONECT H7 1 O2B CONECT H8 1 O3B CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C14 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C10 CONECT H23 1 C1 CONECT H24 1 C1 CONECT H25 1 C3 CONECT H26 1 C3 CONECT H27 1 C18 CONECT H28 1 C18 CONECT H29 1 C18 CONECT H30 1 C19 CONECT H31 1 C19 CONECT H32 1 C19 CONECT H33 1 C8 CONECT H34 1 C17 CONECT H35 1 C17 CONECT H36 1 C17 END HET TIP 65 HETNAM TIP (2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3, HETNAM 2 TIP 5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trih HETNAM 3 TIP ydrogen diphosphate FORMUL TIP C20 H36 O7 P2 RESIDUE TIQ 64 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 S4 H31C H32C CONECT S4 2 C3 C5 CONECT C5 3 S4 N6 N42 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 C22 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C11 C12 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C9 C11 C14 H12 CONECT C14 3 C12 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 F18 C19 CONECT F18 1 C17 CONECT C19 3 C17 F20 C21 CONECT F20 1 C19 CONECT C21 3 C14 C19 H21 CONECT C22 3 C7 N23 C41 CONECT N23 2 C22 N24 CONECT N24 2 N23 N25 CONECT N25 3 N24 C26 C41 CONECT C26 4 N25 C28 C38 H26 CONECT C28 4 C26 C29 H281 H282 CONECT C29 4 C28 O31 C35 H29 CONECT O31 2 C29 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 C32 O34 H331 H332 CONECT O34 2 C33 H34 CONECT C35 4 C29 O37 C38 H35 CONECT O37 2 C35 H37 CONECT C38 4 C26 C35 O40 H38 CONECT O40 2 C38 H40 CONECT C41 3 C22 N25 N42 CONECT N42 2 C5 C41 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H8 1 N8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H38 1 C38 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 O34 CONECT H37 1 O37 CONECT H40 1 O40 END HET TIQ 64 HETNAM TIQ Ticagrelor FORMUL TIQ C23 H28 F2 N6 O4 S1 RESIDUE TIR 58 CONECT N 3 C1 C22 HN CONECT C1 4 N C2 H11 H12 CONECT O1 1 C2 CONECT C2 3 C1 O1 C3 CONECT O2 2 C10 C11 CONECT C3 3 C2 C4 C22 CONECT O3 2 C11 C13 CONECT C4 3 C3 C5 O5 CONECT O4 2 C16 HO4 CONECT C5 3 C4 C6 H5 CONECT O5 2 C4 HO5 CONECT C6 3 C5 C7 H6 CONECT O6 1 C22 CONECT C7 3 C6 C8 C21 CONECT C8 3 C7 C9 H8 CONECT C9 4 C8 C10 C20 H9 CONECT C10 4 O2 C9 C14 H10 CONECT C11 4 O2 O3 C12 C18 CONECT C12 4 C11 H112 H212 H312 CONECT C13 4 O3 C14 C16 H13 CONECT C14 4 C10 C13 C15 H14 CONECT C15 4 C14 H115 H215 H315 CONECT C16 4 O4 C13 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C11 C17 C19 CONECT C19 4 C18 H119 H219 H319 CONECT C20 4 C9 H120 H220 H320 CONECT C21 4 C7 H121 H221 H321 CONECT C22 3 N C3 O6 CONECT H11 1 C1 CONECT HO5 1 O5 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H312 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H315 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H319 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H320 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H321 1 C21 CONECT HN 1 N CONECT H12 1 C1 END HET TIR 58 HETNAM TIR TIRANDAMYCIN E FORMUL TIR C22 H29 N1 O6 RESIDUE TIS 22 CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 CA OG HB HBA CONECT OG 2 CB C1T CONECT C 3 CA O OXT CONECT O 1 C CONECT C1T 4 OG O1T O2T C2T CONECT O1T 2 C1T H9 CONECT O2T 2 C1T H10 CONECT C2T 4 C1T H2T H2TA H2TB CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT OXT 2 C HXT CONECT H2T 1 C2T CONECT H2TA 1 C2T CONECT H2TB 1 C2T CONECT H9 1 O1T CONECT H10 1 O2T CONECT HXT 1 OXT END HET TIS 22 HETNAM TIS O-(1,1-dihydroxyethyl)-L-serine FORMUL TIS C5 H11 N1 O5 RESIDUE TIT 91 CONECT C22 3 C23 C27 C21 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 BR CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C21 4 C22 O07 H211 H212 CONECT C20 4 O07 C08 H201 H202 CONECT O07 2 C21 C20 CONECT BR 1 C25 CONECT C08 4 C20 C07 N04 H08 CONECT C07 4 C08 C06 O04 H07 CONECT C06 4 C07 C05 H061 H062 CONECT C05 3 C06 O03 N03 CONECT O03 1 C05 CONECT O04 2 C07 HA CONECT N01 3 C01 H011 H012 CONECT N04 3 C08 C09 H04 CONECT N02 3 C02 C03 H02 CONECT C02 4 N02 C29 C01 HB CONECT C29 4 C02 C30 H291 H292 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT C01 3 N01 C02 O01 CONECT O01 1 C01 CONECT N03 3 C05 C04 H03 CONECT C04 4 N03 C28 C03 HC CONECT C28 4 C04 H281 H282 H283 CONECT C03 3 N02 C04 O02 CONECT O02 1 C03 CONECT N05 3 C10 C11 H05 CONECT C10 4 N05 C17 C09 H10 CONECT C17 4 C10 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C09 3 N04 C10 O05 CONECT O05 1 C09 CONECT C12 3 C13 C11 N06 CONECT C16 3 C15 N06 H16 CONECT C15 3 C16 C14 H15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C11 3 N05 C12 O06 CONECT O06 1 C11 CONECT N06 2 C12 C16 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H08 1 C08 CONECT H07 1 C07 CONECT H061 1 C06 CONECT H062 1 C06 CONECT HA 1 O04 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H04 1 N04 CONECT H02 1 N02 CONECT HB 1 C02 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H03 1 N03 CONECT HC 1 C04 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H05 1 N05 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 END HET TIT 91 HETNAM TIT N-((3S,4S)-5-[(4-BROMOBENZYL)OXY]-3-HYDROXY-4-{[N-(PYRI HETNAM 2 TIT DIN-2-YLCARBONYL)-L-VALYL]AMINO}PENTANOYL)-L-ALANYL-L-L HETNAM 3 TIT EUCINAMIDE FORMUL TIT C32 H45 Br1 N6 O7 RESIDUE TIY 24 CONECT C13 3 C15 C12 O14 CONECT C15 3 C13 C02 O16 CONECT O01 2 C02 HO01 CONECT C02 3 C15 O01 C03 CONECT C03 3 C02 C04 C09 CONECT C04 3 C03 C05 C12 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 O11 CONECT C09 3 C03 C08 O10 CONECT O10 1 C09 CONECT O11 2 C08 H4 CONECT C12 3 C13 C04 H12 CONECT O14 2 C13 HO14 CONECT O16 2 C15 HO16 CONECT HO01 1 O01 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H4 1 O11 CONECT H12 1 C12 CONECT HO14 1 O14 CONECT HO16 1 O16 CONECT H05 1 C05 END HET TIY 24 HETSYN TIY Purpurogallin HETNAM TIY 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one FORMUL TIY C11 H8 O5 RESIDUE TIZ 29 CONECT O2' 2 C2' HO2' CONECT C2' 4 O2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' C1M H1' CONECT C1M 3 C1' N1H S1J CONECT N1H 2 C1M C1L CONECT S1J 2 C1M C1F CONECT C1F 3 S1J C1L H1F CONECT C1L 3 N1H C1F C1K CONECT C1K 3 C1L O1B N1A CONECT O1B 1 C1K CONECT N1A 3 C1K H1A1 H1A2 CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H1' 1 C1' CONECT H1F 1 C1F CONECT H1A1 1 N1A CONECT H1A2 1 N1A END HET TIZ 29 HETSYN TIZ TIAZOFURIN HETNAM TIZ (1R)-1-[4-(AMINOCARBONYL)-1,3-THIAZOL-2-YL]-1,4-ANHYDRO HETNAM 2 TIZ -D-RIBITOL FORMUL TIZ C9 H12 N2 O5 S1 RESIDUE TJ2 55 CONECT C 3 O CA NAS CONECT N 3 CA CAJ CAR CONECT O 1 C CONECT CA 4 C N CBA HA CONECT CAA 4 CBF HAA HAAA HAAB CONECT CAB 4 CBF HAB HABA HABB CONECT CAC 4 CBF HAC HACA HACB CONECT OAD 1 CAJ CONECT OAE 1 CAU CONECT OAG 2 CAU HOAG CONECT CLAH 1 CAW CONECT CLAI 1 CAX CONECT CAJ 3 N OAD HAJ CONECT CAK 3 CAN CAW HAK CONECT CAL 3 CAO CAW HAL CONECT CAM 3 CAP CAX HAM CONECT CAN 3 CAK CAY HAN CONECT CAO 3 CAL CAY HAO CONECT CAP 3 CAM CBC HAP CONECT CAQ 3 CAX CBB HAQ CONECT CAR 4 N CAY HAR HARA CONECT NAS 3 C CBF HNAS CONECT NAT 3 CAZ CBB HNAT CONECT CAU 3 OAE OAG CAZ CONECT CAW 3 CLAH CAK CAL CONECT CAX 3 CLAI CAM CAQ CONECT CAY 3 CAN CAO CAR CONECT CAZ 3 NAT CAU CBA CONECT CBA 3 CA CAZ CBC CONECT CBB 3 CAQ NAT CBC CONECT CBC 3 CAP CBA CBB CONECT CBF 4 CAA CAB CAC NAS CONECT HA 1 CA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAG 1 OAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HNAT 1 NAT END HET TJ2 55 HETNAM TJ2 3-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl) HETNAM 2 TJ2 amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid FORMUL TJ2 C23 H23 Cl2 N3 O4 RESIDUE TJF 52 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C01 C03 HN02 CONECT C03 3 N02 N04 S33 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 C07 CONECT C06 4 C05 H06 H06A H06B CONECT C07 3 C05 C08 S33 CONECT C08 3 C07 N09 C30 CONECT N09 2 C08 C10 CONECT C10 3 N09 N11 N28 CONECT C11 3 C15 C22 C27 CONECT N11 3 C10 C12 HN11 CONECT C12 3 N11 C13 C27 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C11 C14 H15 CONECT C19 4 O19 C20 H19 H19A CONECT O19 2 C19 C26 CONECT C20 4 C19 N21 H20 H20A CONECT N21 3 C20 C22 C25 CONECT C22 3 C11 N21 O24 CONECT O24 1 C22 CONECT C25 4 N21 C26 H25 H25A CONECT C26 4 O19 C25 H26 H26A CONECT C27 3 C11 C12 H27 CONECT N28 2 C10 C29 CONECT C29 3 N28 C30 H29 CONECT C30 3 C08 C29 C31 CONECT C31 2 C30 N32 CONECT N32 1 C31 CONECT S33 2 C03 C07 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT HN02 1 N02 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H06B 1 C06 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 END HET TJF 52 HETNAM TJF 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(mo HETNAM 2 TJF rpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonit HETNAM 3 TJF rile FORMUL TJF C21 H21 N7 O2 S1 RESIDUE TJH 54 CONECT OAB 1 CBB CONECT CBB 3 OAB CBE CAX CONECT CBE 3 CBB CAH CBF CONECT CAH 3 CBE CAE H1 CONECT CAE 3 CAH CAF H2 CONECT CAF 3 CAE CAV H3 CONECT CAV 3 CAF OAC CBF CONECT OAC 2 CAV H4 CONECT CBF 3 CBE CAV CBA CONECT CBA 3 CBF OAA CAJ CONECT OAA 1 CBA CONECT CAJ 3 CBA CAX H5 CONECT CAX 3 CBB CAJ NAS CONECT NAS 3 CAX CAN H6 CONECT CAN 4 NAS CAO H7 H8 CONECT CAO 4 CAN NAT H9 H10 CONECT NAT 3 CAO CAZ H11 CONECT CAZ 3 NAT CAY CBD CONECT CAY 3 CAZ CAQ CAW CONECT CAQ 4 CAY CAM H12 H13 CONECT CAM 4 CAQ CAL H14 H15 CONECT CAL 4 CAM CAP H16 H17 CONECT CAP 4 CAL CAW H18 H19 CONECT CAW 3 CAY CAP NAR CONECT NAR 2 CAW CBC CONECT CBC 3 NAR CBD CAK CONECT CBD 3 CAZ CBC CAI CONECT CAI 3 CBD CAG H20 CONECT CAG 3 CAI CAU H21 CONECT CAU 3 CAG CL CAK CONECT CL 1 CAU CONECT CAK 3 CBC CAU H22 CONECT H1 1 CAH CONECT H2 1 CAE CONECT H3 1 CAF CONECT H4 1 OAC CONECT H5 1 CAJ CONECT H6 1 NAS CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 NAT CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAL CONECT H17 1 CAL CONECT H18 1 CAP CONECT H19 1 CAP CONECT H20 1 CAI CONECT H21 1 CAG CONECT H22 1 CAK END HET TJH 54 HETNAM TJH 2-({2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]e HETNAM 2 TJH thyl}amino)-5-hydroxynaphthalene-1,4-dione FORMUL TJH C25 H22 Cl1 N3 O3 RESIDUE TJM 26 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 S7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 S7 CONECT C6 4 C5 H61C H62C H63C CONECT S7 2 C2 C5 CONECT C8 3 C4 C9 N12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 C13 CONECT N11 2 C10 N12 CONECT N12 3 C8 N11 H12 CONECT C13 3 C10 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 H151 H152 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H9 1 C9 CONECT H12 1 N12 CONECT H151 1 N15 CONECT H152 1 N15 END HET TJM 26 HETNAM TJM 5-(2,5-DIMETHYL-3-THIENYL)-1H-PYRAZOLE-3-CARBOXAMIDE FORMUL TJM C10 H11 N3 O1 S1 RESIDUE TK1 54 CONECT C1 4 S34 H1 H1A H1B CONECT C2 3 C3 C4 H2 CONECT C3 3 C2 C9 H3 CONECT C4 3 C2 C17 H4 CONECT C5 3 C7 C15 H5 CONECT C6 3 C8 C15 H6 CONECT C7 3 C5 C16 H7 CONECT C8 3 C6 C16 H8 CONECT C9 3 C3 N26 H9 CONECT C10 3 C18 C19 H10 CONECT C11 3 C20 C21 H11 CONECT C12 4 C13 C23 H12 H12A CONECT C13 4 C12 C24 H13 H13A CONECT C14 4 C18 N28 H14 H14A CONECT C15 3 C5 C6 O33 CONECT C16 3 C7 C8 S34 CONECT C17 3 C4 C22 N26 CONECT C18 3 C10 C14 C21 CONECT C19 3 C10 C20 N25 CONECT C20 3 C11 C19 N27 CONECT C21 3 C11 C18 O33 CONECT C22 3 C17 N25 N27 CONECT C23 3 C12 N28 O29 CONECT C24 3 C13 N28 O30 CONECT N25 3 C19 C22 HN25 CONECT N26 2 C9 C17 CONECT N27 2 C20 C22 CONECT N28 3 C14 C23 C24 CONECT O29 1 C23 CONECT O30 1 C24 CONECT O31 1 S34 CONECT O32 1 S34 CONECT O33 2 C15 C21 CONECT S34 4 C1 C16 O31 O32 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN25 1 N25 END HET TK1 54 HETNAM TK1 1-({5-[4-(methylsulfonyl)phenoxy]-2-pyridin-2-yl-1H-ben HETNAM 2 TK1 zimidazol-6-yl}methyl)pyrrolidine-2,5-dione FORMUL TK1 C24 H20 N4 O5 S1 RESIDUE TK3 91 CONECT C29 4 C30 C34 C37 C26 CONECT C30 4 C29 C31 H1 H2 CONECT C31 4 C30 C32 C36 H3 CONECT C32 4 C31 C33 H4 H5 CONECT C33 4 C32 C34 C38 H6 CONECT C34 4 C29 C33 H7 H8 CONECT C37 4 C29 C35 H9 H10 CONECT C36 4 C31 C35 H11 H12 CONECT C38 4 C33 C35 H13 H14 CONECT C35 4 C37 C36 C38 H15 CONECT C26 4 C29 C25 H16 H17 CONECT C25 4 C26 C24 O03 H18 CONECT C24 2 C25 C23 CONECT C23 2 C24 C22 CONECT C22 4 C23 C20 H19 H20 CONECT C20 4 C22 C17 C21 H21 CONECT C17 4 C20 C13 C16 H22 CONECT C21 4 C20 H23 H24 H25 CONECT O03 2 C25 H26 CONECT C13 4 C17 C14 C12 C18 CONECT C14 4 C13 C15 C08 H27 CONECT C15 4 C14 C16 H28 H29 CONECT C16 4 C17 C15 H30 H31 CONECT C12 4 C13 C11 H32 H33 CONECT C11 4 C12 C09 H34 H35 CONECT C09 4 C11 C08 H36 H37 CONECT C08 3 C14 C09 C07 CONECT C18 4 C13 H38 H39 H40 CONECT C07 3 C08 C06 H41 CONECT C06 3 C07 C05 H42 CONECT C05 3 C06 C04 C10 CONECT C04 4 C05 C03 H43 H44 CONECT C03 4 C04 C02 O02 H45 CONECT C02 3 C03 C01 C28 CONECT C01 4 C02 C10 O01 H46 CONECT C10 4 C05 C01 H47 H48 CONECT C28 3 C02 H49 H50 CONECT O01 2 C01 H51 CONECT O02 2 C03 H52 CONECT H1 1 C30 CONECT H2 1 C30 CONECT H3 1 C31 CONECT H4 1 C32 CONECT H5 1 C32 CONECT H6 1 C33 CONECT H7 1 C34 CONECT H8 1 C34 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C36 CONECT H12 1 C36 CONECT H13 1 C38 CONECT H14 1 C38 CONECT H15 1 C35 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C25 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C20 CONECT H22 1 C17 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 O03 CONECT H27 1 C14 CONECT H28 1 C15 CONECT H29 1 C15 CONECT H30 1 C16 CONECT H31 1 C16 CONECT H32 1 C12 CONECT H33 1 C12 CONECT H34 1 C11 CONECT H35 1 C11 CONECT H36 1 C09 CONECT H37 1 C09 CONECT H38 1 C18 CONECT H39 1 C18 CONECT H40 1 C18 CONECT H41 1 C07 CONECT H42 1 C06 CONECT H43 1 C04 CONECT H44 1 C04 CONECT H45 1 C03 CONECT H46 1 C01 CONECT H47 1 C10 CONECT H48 1 C10 CONECT H49 1 C28 CONECT H50 1 C28 CONECT H51 1 O01 CONECT H52 1 O02 END HET TK3 91 HETNAM TK3 (1R,3R,7E,17beta)-17-{(2R,6R)-6-hydroxy-7-[(3S,5S,7S)-t HETNAM 2 TK3 ricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methyli HETNAM 3 TK3 dene-9,10-secoestra-5,7-diene-1,3-diol FORMUL TK3 C36 H52 O3 RESIDUE TK4 33 CONECT C1 3 C2 C9 S1 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 S5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT S1 4 C1 O11 O12 O13 CONECT O11 2 S1 HXT1 CONECT O12 1 S1 CONECT O13 1 S1 CONECT N2 3 C2 C21 HN2 CONECT C21 3 N2 O2 C22 CONECT O2 1 C21 CONECT C22 4 C21 H221 H222 H223 CONECT S5 4 C5 O51 O52 O53 CONECT O51 2 S5 HXT2 CONECT O52 1 S5 CONECT O53 1 S5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HXT1 1 O11 CONECT HN2 1 N2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HXT2 1 O51 END HET TK4 33 HETNAM TK4 2-ACETYLAMINO-NAPTHALENE-1,5-DISULFONIC ACID FORMUL TK4 C12 H11 N1 O7 S2 RESIDUE TKA 88 CONECT C29 4 C30 C34 C37 C25 CONECT C30 4 C29 C31 H1 H2 CONECT C31 4 C30 C32 C36 H3 CONECT C32 4 C31 C33 H4 H5 CONECT C33 4 C32 C34 C38 H6 CONECT C34 4 C29 C33 H7 H8 CONECT C37 4 C29 C35 H9 H10 CONECT C36 4 C31 C35 H11 H12 CONECT C38 4 C33 C35 H13 H14 CONECT C35 4 C37 C36 C38 H15 CONECT C25 4 C29 C24 O03 H16 CONECT C24 2 C25 C23 CONECT O03 2 C25 H17 CONECT C23 2 C24 C22 CONECT C22 4 C23 C20 H18 H19 CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H21 H22 H23 CONECT C17 4 C20 C13 C16 H24 CONECT C13 4 C17 C14 C12 C18 CONECT C14 4 C13 C15 C08 H25 CONECT C15 4 C14 C16 H26 H27 CONECT C16 4 C17 C15 H28 H29 CONECT C12 4 C13 C11 H30 H31 CONECT C11 4 C12 C09 H32 H33 CONECT C09 4 C11 C08 H34 H35 CONECT C08 3 C14 C09 C07 CONECT C18 4 C13 H36 H37 H38 CONECT C07 3 C08 C06 H39 CONECT C06 3 C07 C05 H40 CONECT C05 3 C06 C04 C10 CONECT C04 4 C05 C03 H41 H42 CONECT C03 4 C04 C02 O02 H43 CONECT C02 3 C03 C01 C28 CONECT C01 4 C02 C10 O01 H44 CONECT C10 4 C05 C01 H45 H46 CONECT C28 3 C02 H47 H48 CONECT O01 2 C01 H49 CONECT O02 2 C03 H50 CONECT H1 1 C30 CONECT H2 1 C30 CONECT H3 1 C31 CONECT H4 1 C32 CONECT H5 1 C32 CONECT H6 1 C33 CONECT H7 1 C34 CONECT H8 1 C34 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C36 CONECT H12 1 C36 CONECT H13 1 C38 CONECT H14 1 C38 CONECT H15 1 C35 CONECT H16 1 C25 CONECT H17 1 O03 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C17 CONECT H25 1 C14 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C12 CONECT H31 1 C12 CONECT H32 1 C11 CONECT H33 1 C11 CONECT H34 1 C09 CONECT H35 1 C09 CONECT H36 1 C18 CONECT H37 1 C18 CONECT H38 1 C18 CONECT H39 1 C07 CONECT H40 1 C06 CONECT H41 1 C04 CONECT H42 1 C04 CONECT H43 1 C03 CONECT H44 1 C01 CONECT H45 1 C10 CONECT H46 1 C10 CONECT H47 1 C28 CONECT H48 1 C28 CONECT H49 1 O01 CONECT H50 1 O02 END HET TKA 88 HETNAM TKA (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-6-[(3S,5S,7S)-t HETNAM 2 TKA ricyclo[3.3.1.1~3,7~]dec-1-yl]hex-4-yn-2-yl}-2-methylid HETNAM 3 TKA ene-9,10-secoestra-5,7-diene-1,3-diol FORMUL TKA C35 H50 O3 RESIDUE TKD 91 CONECT C29 4 C30 C34 C37 C26 CONECT C30 4 C29 C31 H1 H2 CONECT C31 4 C30 C32 C36 H3 CONECT C32 4 C31 C33 H4 H5 CONECT C33 4 C32 C34 C38 H6 CONECT C34 4 C29 C33 H7 H8 CONECT C37 4 C29 C35 H9 H10 CONECT C36 4 C31 C35 H11 H12 CONECT C38 4 C33 C35 H13 H14 CONECT C35 4 C37 C36 C38 H15 CONECT C26 4 C29 C25 H16 H17 CONECT C25 4 C26 C24 O03 H18 CONECT C24 2 C25 C23 CONECT C23 2 C24 C22 CONECT C22 4 C23 C20 H19 H20 CONECT C20 4 C22 C17 C21 H21 CONECT C17 4 C20 C13 C16 H22 CONECT C21 4 C20 H23 H24 H25 CONECT O03 2 C25 H26 CONECT C13 4 C17 C14 C12 C18 CONECT C14 4 C13 C15 C08 H27 CONECT C15 4 C14 C16 H28 H29 CONECT C16 4 C17 C15 H30 H31 CONECT C12 4 C13 C11 H32 H33 CONECT C11 4 C12 C09 H34 H35 CONECT C09 4 C11 C08 H36 H37 CONECT C08 3 C14 C09 C07 CONECT C18 4 C13 H38 H39 H40 CONECT C07 3 C08 C06 H41 CONECT C06 3 C07 C05 H42 CONECT C05 3 C06 C04 C10 CONECT C04 4 C05 C03 H43 H44 CONECT C03 4 C04 C02 O02 H45 CONECT C02 3 C03 C01 C28 CONECT C01 4 C02 C10 O01 H46 CONECT C10 4 C05 C01 H47 H48 CONECT C28 3 C02 H49 H50 CONECT O01 2 C01 H51 CONECT O02 2 C03 H52 CONECT H1 1 C30 CONECT H2 1 C30 CONECT H3 1 C31 CONECT H4 1 C32 CONECT H5 1 C32 CONECT H6 1 C33 CONECT H7 1 C34 CONECT H8 1 C34 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C36 CONECT H12 1 C36 CONECT H13 1 C38 CONECT H14 1 C38 CONECT H15 1 C35 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C25 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C20 CONECT H22 1 C17 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 O03 CONECT H27 1 C14 CONECT H28 1 C15 CONECT H29 1 C15 CONECT H30 1 C16 CONECT H31 1 C16 CONECT H32 1 C12 CONECT H33 1 C12 CONECT H34 1 C11 CONECT H35 1 C11 CONECT H36 1 C09 CONECT H37 1 C09 CONECT H38 1 C18 CONECT H39 1 C18 CONECT H40 1 C18 CONECT H41 1 C07 CONECT H42 1 C06 CONECT H43 1 C04 CONECT H44 1 C04 CONECT H45 1 C03 CONECT H46 1 C01 CONECT H47 1 C10 CONECT H48 1 C10 CONECT H49 1 C28 CONECT H50 1 C28 CONECT H51 1 O01 CONECT H52 1 O02 END HET TKD 91 HETNAM TKD (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-7-[(3S,5S,7S)-t HETNAM 2 TKD ricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methyli HETNAM 3 TKD dene-9,10-secoestra-5,7-diene-1,3-diol FORMUL TKD C36 H52 O3 RESIDUE TKL 44 CONECT O 2 C HO CONECT C 4 O CA H1 H2 CONECT CA 4 C CB NT1 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT NT1 3 CA NT2 CT5 CONECT NT2 2 NT1 NT3 CONECT NT3 2 NT2 CT4 CONECT CT4 3 NT3 CT5 CT6 CONECT CT5 3 NT1 CT4 HT5 CONECT CT6 4 CT4 N CI HT6 CONECT N 3 CT6 HN1 HN2 CONECT CI 4 CT6 CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 2 CK NZ CONECT NZ 3 CL HNZ1 HNZ2 CONECT HO 1 O CONECT H1 1 C CONECT H2 1 C CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HT5 1 CT5 CONECT HT6 1 CT6 CONECT HN1 1 N CONECT HN2 1 N CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ END HET TKL 44 HETNAM TKL (S)-2-(4-((S)-1,5-DIAMINOPENTYL)-1H-1,2,3-TRIAZOL-1-YL) HETNAM 2 TKL -4-METHYLPENTANOIC ACID FORMUL TKL C12 H25 Cl1 N5 O1 RESIDUE TKT 41 CONECT C12 3 C9 C11 C16 CONECT O4 1 C9 CONECT C8 4 N1 H81C H82C H83C CONECT C9 3 C12 O4 O3 CONECT C11 3 C12 N10 H11 CONECT O3 2 C9 C3 CONECT C7 4 C6 C1 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT N1 3 C8 C5 C1 CONECT C5 4 C6 N1 C4 H5 CONECT C4 4 C5 C3 H41C H42C CONECT C1 4 C7 N1 C2 H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 O3 C4 C2 H3 CONECT C13 3 C18 C21 H13 CONECT C15 3 C16 N10 C21 CONECT C16 3 C12 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT N10 3 C11 C15 H10 CONECT C21 3 C13 C15 H21 CONECT H11 1 C11 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H10 1 N10 CONECT H3 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H17 1 C17 END HET TKT 41 HETSYN TKT TROPISETRON HETNAM TKT (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE HETNAM 2 TKT -3-CARBOXYLATE FORMUL TKT C17 H20 N2 O2 RESIDUE TKW 36 CONECT OAF 1 PAV CONECT PAV 4 OAF OAG OAH O5' CONECT OAG 2 PAV H1 CONECT OAH 2 PAV H2 CONECT O5' 2 PAV C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' O2' C1' H8 CONECT O2' 2 C2' H9 CONECT C1' 4 O4' C2' NAU H10 CONECT NAU 3 C1' CAP CAI CONECT CAP 3 NAU OAB NAK CONECT OAB 1 CAP CONECT NAK 2 CAP CAN CONECT CAN 3 NAK NAA CAO CONECT NAA 3 CAN H11 H12 CONECT CAO 3 CAN OAC CAI CONECT OAC 2 CAO H13 CONECT CAI 3 NAU CAO H14 CONECT H1 1 OAG CONECT H2 1 OAH CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C1' CONECT H11 1 NAA CONECT H12 1 NAA CONECT H13 1 OAC CONECT H14 1 CAI END HET TKW 36 HETNAM TKW 5-hydroxycytidine 5'-(dihydrogen phosphate) FORMUL TKW C9 H14 N3 O9 P1 RESIDUE TL 1 END HET TL 1 HETNAM TL THALLIUM (I) ION FORMUL TL Tl1 1+ RESIDUE TL1 50 CONECT N1 2 C1 HN1 CONECT C1 3 N1 N2 C2 CONECT N2 3 C1 HN21 HN22 CONECT C2 3 C1 C3 C20 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O1 C20 CONECT O1 2 C6 C7 CONECT C7 4 O1 C8 C19 H7 CONECT C8 4 C7 O2 H81 H82 CONECT O2 2 C8 C9 CONECT C9 4 O2 C10 C19 H9 CONECT C10 4 C9 O3 C18 H10 CONECT O3 2 C10 C11 CONECT C11 3 O3 C12 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 N3 N4 CONECT N3 2 C16 HN3 CONECT N4 3 C16 HN41 HN42 CONECT C17 3 C11 C15 H17 CONECT C18 4 C10 O4 H181 H182 CONECT O4 2 C18 C19 CONECT C19 4 C7 C9 O4 H19 CONECT C20 3 C2 C6 H20 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET TL1 50 HETSYN TL1 2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-S HETSYN 2 TL1 ORBITOL HETNAM TL1 2,5-BIS-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHY HETNAM 2 TL1 DRO-D-GLUCITOL FORMUL TL1 C20 H22 N4 O4 RESIDUE TL2 50 CONECT N 2 C1 HN CONECT C1 3 N C2 N27 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C4 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 C11 H9 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C11 4 C9 C12 O15 H11 CONECT C12 4 O11 C11 C13 H12 CONECT C13 4 C12 O14 C17 H13 CONECT O14 2 C13 C18 CONECT O15 2 C11 C17 CONECT C16 3 C18 C24 H16 CONECT C17 4 C13 O15 H171 H172 CONECT C18 3 O14 C16 C20 CONECT C20 3 C18 C26 H20 CONECT C21 3 N22 N23 C26 CONECT N22 2 C21 H22 CONECT N23 3 C21 H231 H232 CONECT C24 3 C16 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C20 C21 C25 CONECT N27 3 C1 H271 H272 CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H271 1 N27 CONECT H272 1 N27 END HET TL2 50 HETSYN TL2 2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6- HETSYN 2 TL2 DIANHYDRO-D-SORBITOL HETNAM TL2 2-O-{4-[AMINO(IMINO)METHYL]PHENYL}-5-O-{3-[AMINO(IMINO) HETNAM 2 TL2 METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL FORMUL TL2 C20 H22 N4 O4 RESIDUE TL3 50 CONECT N1 2 C1 HN1 CONECT C1 3 N1 N2 C2 CONECT N2 3 C1 HN21 HN22 CONECT C2 3 C1 C3 C20 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O1 C19 CONECT O1 2 C5 C6 CONECT C6 4 O1 C7 C18 H6 CONECT C7 4 C6 O2 H71 H72 CONECT O2 2 C7 C8 CONECT C8 4 O2 C9 C18 H8 CONECT C9 4 C8 O3 C17 H9 CONECT O3 2 C9 C10 CONECT C10 3 O3 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 N3 N4 CONECT N3 2 C14 HN3 CONECT N4 3 C14 HN41 HN42 CONECT C15 3 C13 C16 H15 CONECT C16 3 C10 C15 H16 CONECT C17 4 C9 O4 H171 H172 CONECT O4 2 C17 C18 CONECT C18 4 C6 C8 O4 H18 CONECT C19 3 C5 C20 H19 CONECT C20 3 C2 C19 H20 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET TL3 50 HETSYN TL3 2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D- HETSYN 2 TL3 SORBITOL HETNAM TL3 2,5-BIS-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHY HETNAM 2 TL3 DRO-D-GLUCITOL FORMUL TL3 C20 H22 N4 O4 RESIDUE TL4 50 CONECT C4 3 C5 C28 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 C27 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 C26 H9 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 C26 H12 CONECT C13 4 C12 O14 C24 H13 CONECT O14 2 C13 C15 CONECT C15 3 O14 C16 C23 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 N21 N22 CONECT N21 2 C20 H21 CONECT N22 3 C20 H221 H222 CONECT C23 3 C15 C19 H23 CONECT C24 4 C13 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 C9 C12 O25 H26 CONECT C27 3 C7 C28 H27 CONECT C28 3 C4 C27 H28 CONECT N1 2 C2 HN1 CONECT C2 3 C4 N1 N3 CONECT N3 3 C2 HN31 HN32 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 N21 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET TL4 50 HETSYN TL4 2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,6- HETSYN 2 TL4 DIANHYDRO-D-SORBITOL HETNAM TL4 2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5-O-{4-[AMINO(IMINO) HETNAM 2 TL4 METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL FORMUL TL4 C20 H22 N4 O4 RESIDUE TL5 31 CONECT O1 1 C1 CONECT C1 3 O1 C2 S1 CONECT C2 3 C1 C9 C3 CONECT C9 4 C2 H91 H92 H93 CONECT S1 2 C1 C4 CONECT C4 4 S1 C3 C10 C5 CONECT C3 3 C2 C4 O2 CONECT O2 2 C3 HO2 CONECT C10 4 C4 H101 H102 H103 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C11 C7 CONECT C11 4 C6 H111 H112 H113 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C12 H8 CONECT C12 4 C8 H121 H122 H123 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO2 1 O2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H5 1 C5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET TL5 31 HETNAM TL5 (5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1, HETNAM 2 TL5 3-DIENYL]THIOPHEN-2(5H)-ONE FORMUL TL5 C12 H16 O2 S1 RESIDUE TL6 25 CONECT O1 1 C1 CONECT C1 3 O1 S1 C2 CONECT S1 2 C1 C4 CONECT C4 4 S1 C10 C3 C5 CONECT C10 4 C4 H101 H102 H103 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 HO2 CONECT C2 3 C1 C3 C9 CONECT C9 4 C2 H91 H92 H93 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 H81 H82 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HO2 1 O2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET TL6 25 HETNAM TL6 (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHI HETNAM 2 TL6 OPHEN-2(5H)-ONE FORMUL TL6 C10 H12 O2 S1 RESIDUE TLA 16 CONECT O1 1 C1 CONECT O11 2 C1 H11 CONECT C1 3 O1 O11 C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 3 C3 O4 O41 CONECT O4 1 C4 CONECT O41 2 C4 H41 CONECT H11 1 O11 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H41 1 O41 END HET TLA 16 HETNAM TLA L(+)-TARTARIC ACID FORMUL TLA C4 H6 O6 RESIDUE TLB 38 CONECT O2P 1 P CONECT P 4 O2P O1P O3P O5' CONECT O1P 2 P H1P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H3 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' C9' CONECT O3' 2 C3' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' C9' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HB CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H6 H5M1 H5M2 CONECT C6 3 N1 C5 HA CONECT C9' 4 C3' O2' H9'1 H9'2 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H3 1 C4' CONECT H3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HB 1 N3 CONECT H6 1 C5M CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT HA 1 C6 CONECT H9'1 1 C9' CONECT H9'2 1 C9' END HET TLB 38 HETNAM TLB 2'-O,3'-C-METHYLENE-ARABINOFURANOSYL-THYMINE-5'-MONOPHO HETNAM 2 TLB SPHATE FORMUL TLB C11 H15 N2 O9 P1 RESIDUE TLC 41 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2L C3' H2' CONECT O2L 2 C2' C2L CONECT C3L 4 C2L C3' H3L1 H3L2 CONECT C2L 4 O2L C3L H2L1 H2L2 CONECT C3' 4 C4' C2' C3L O3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H3L1 1 C3L CONECT H3L2 1 C3L CONECT H2L1 1 C2L CONECT H2L2 1 C2L CONECT HO3' 1 O3' END HET TLC 41 HETSYN TLC [3.3.0]BICYCLO-ARABINO-THYMINE-5'-PHOSPHATE HETNAM TLC 2-O,3-ETHDIYL-ARABINOFURANOSYL-THYMINE-5'-MONOPHOSPHATE FORMUL TLC C12 H17 N2 O9 P1 RESIDUE TLD 17 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 S15 CONECT C3 3 C2 C4 S17 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H6 CONECT C13 4 C5 H131 H132 H133 CONECT S15 2 C2 HS15 CONECT S17 2 C3 HS17 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HS15 1 S15 CONECT HS17 1 S17 END HET TLD 17 HETSYN TLD Toluene-3,4-dithiol HETNAM TLD 4-methylbenzene-1,2-dithiol FORMUL TLD C7 H8 S2 RESIDUE TLE 31 CONECT C 3 C1 H HA CONECT O 1 C7 CONECT S 2 C5 C7 CONECT C1 3 C C2 H1 CONECT O1 2 C11 HO1 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C2 C5 H4 CONECT C5 4 S C4 C6 C11 CONECT C6 4 C5 H6 H6A H6B CONECT C7 3 O S C8 CONECT C8 3 C7 C9 C11 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT C11 3 O1 C5 C8 CONECT H 1 C CONECT HA 1 C CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 END HET TLE 31 HETNAM TLE (5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1, HETNAM 2 TLE 3-dien-1-yl]thiophen-2(5H)-one FORMUL TLE C12 H16 O2 S1 RESIDUE TLF 30 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 N7 C1 CONECT C8 3 C9 C13 N7 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 O16 O15 CONECT O16 2 C14 H7 CONECT O15 1 C14 CONECT N7 3 C6 C8 H8 CONECT C1 3 C6 C17 C2 CONECT C17 4 C1 H9 H10 H11 CONECT C2 3 C1 CL C3 CONECT CL 1 C2 CONECT C3 3 C4 C2 H12 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 O16 CONECT H8 1 N7 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C3 END HET TLF 30 HETSYN TLF Tolfenamic acid HETNAM TLF 2-[(3-chloro-2-methylphenyl)amino]benzoic acid FORMUL TLF C14 H12 Cl1 N1 O2 RESIDUE TLG 30 CONECT S 2 C4 C11 CONECT C1 4 C9 H1 H1A H1B CONECT C3 4 C4 H3 H3A H3B CONECT C4 4 S C3 C10 C15 CONECT O6 2 C15 HO6 CONECT C7 3 C8 H7 H7A CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C9 H10 CONECT C11 3 S O11 C12 CONECT O11 1 C11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 ONA CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 C4 O6 C12 CONECT ONA 1 C13 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET TLG 30 HETNAM TLG (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1 HETNAM 2 TLG ,3-dien-1-yl]thiophen-2(5H)-one FORMUL TLG C12 H14 O3 S1 RESIDUE TLH 30 CONECT F2 1 C10 CONECT C10 4 F2 F F1 C9 CONECT F 1 C10 CONECT F1 1 C10 CONECT C9 3 C10 O1 C8 CONECT O1 1 C9 CONECT C8 3 C9 C7 C11 CONECT C7 3 C8 O S CONECT O 1 C7 CONECT S 2 C7 C5 CONECT C11 3 C8 O2 C5 CONECT O2 2 C11 H2 CONECT C5 4 S C11 C6 C4 CONECT C6 4 C5 H61C H62C H63C CONECT C4 3 C5 C2 H4 CONECT C2 3 C4 C3 C1 CONECT C3 4 C2 H31C H32C H33C CONECT C1 3 C2 C H1 CONECT C 3 C1 HC1 HC2 CONECT H2 1 O2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H4 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H1 1 C1 CONECT HC1 1 C CONECT HC2 1 C END HET TLH 30 HETNAM TLH (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidan HETNAM 2 TLH yl-3-[2,2,2-tris(fluoranyl)ethanoyl]thiophen-2-one FORMUL TLH C12 H11 F3 O3 S1 RESIDUE TLJ 34 CONECT C 3 C1 H HA CONECT O 1 C7 CONECT S 2 C5 C7 CONECT C1 3 C C2 H1 CONECT O1 2 C12 HO1 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C2 C5 H4 CONECT C5 4 S C4 C6 C12 CONECT C6 4 C5 H6 H6A H6B CONECT C7 3 O S C8 CONECT C8 3 C7 C9 C12 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C12 3 O1 C5 C8 CONECT H 1 C CONECT HA 1 C CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET TLJ 34 HETNAM TLJ (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1 HETNAM 2 TLJ -yl]-3-propylthiophen-2(5H)-one FORMUL TLJ C13 H18 O2 S1 RESIDUE TLL 74 CONECT O2 1 CT CONECT CT 3 O2 O1 CA CONECT O1 2 CT H2 CONECT CA 4 CT CB N HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG2 HG1 CONECT CD 3 CG OE2 N2 CONECT OE2 1 CD CONECT N 3 CA C HN CONECT C 3 N O C11 CONECT O 1 C CONECT C11 3 C C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 N10 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT N10 3 C14 C9 H10 CONECT C9 4 N10 C6 H92 H91 CONECT C6 4 C9 N5 C7 H6 CONECT N5 3 C6 C4A C1 CONECT C7 4 C6 N8 H72 H71 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N8 C4A N1 CONECT C4A 3 N5 C8A C4 CONECT N1 3 C8A C2 HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA22 HA21 CONECT N3 2 C2 C4 CONECT C4 3 C4A N3 O4 CONECT O4 1 C4 CONECT N2 3 CD C3 HN2 CONECT C3 4 N2 C5 C8 H3 CONECT C5 3 C3 O6 O7 CONECT O6 1 C5 CONECT O7 2 C5 H4 CONECT C8 4 C3 C10 H81 H8 CONECT C10 4 C8 C17 H102 H101 CONECT C17 3 C10 O18 O19 CONECT O18 2 C17 H5 CONECT O19 1 C17 CONECT C1 4 N5 H11 H14 H1 CONECT H2 1 O1 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HN 1 N CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H10 1 N10 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H6 1 C6 CONECT H72 1 C7 CONECT H71 1 C7 CONECT HN8 1 N8 CONECT HN1 1 N1 CONECT HA22 1 NA2 CONECT HA21 1 NA2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 O7 CONECT H81 1 C8 CONECT H8 1 C8 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H5 1 O18 CONECT H11 1 C1 CONECT H14 1 C1 CONECT H1 1 C1 END HET TLL 74 HETNAM TLL N-[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahyd HETNAM 2 TLL ropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl- HETNAM 3 TLL L-glutamic acid FORMUL TLL C25 H32 N8 O9 RESIDUE TLM 28 CONECT S1 2 C1 C4 CONECT C1 3 S1 C2 O1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 O2 CONECT C4 4 S1 C3 C5 C10 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 H81 H82 CONECT O1 1 C1 CONECT C9 4 C2 H91 H92 H93 CONECT O2 2 C3 HO2 CONECT C10 4 C4 H101 H102 H103 CONECT C11 4 C6 H111 H112 H113 CONECT H51 1 C5 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HO2 1 O2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET TLM 28 HETSYN TLM 4-HYDROXY-3,5-DIMETHYL-5-(2-METHYL-BUTA-1,3-DIENYL)-5H- HETSYN 2 TLM THIOPHEN-2-ONE HETNAM TLM THIOLACTOMYCIN FORMUL TLM C11 H14 O2 S1 RESIDUE TLN 38 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' C6' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H71 H72 H73 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' C6' CONECT O3' 2 C3' HO3' CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H3 1 N3 CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO3' 1 O3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' END HET TLN 38 HETNAM TLN [(1R,3R,4R,7S)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYC HETNAM 2 TLN LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL TLN C11 H15 N2 O9 P1 RESIDUE TLO 51 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT CG 3 O3B CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT C1' 4 N1 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 2 PB HO1B CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 1 PB CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB CG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5M 4 C5 H5M H5MA H5MB CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HZ 1 CZ CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET TLO 51 HETSYN TLO thymidine diphosphate phenol HETNAM TLO 5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}p HETNAM 2 TLO hosphoryl]thymidine FORMUL TLO C16 H20 N2 O11 P2 RESIDUE TLP 42 CONECT N1 3 C1 C9 H1 CONECT C1 4 N1 C2 C4 H2 CONECT C2 4 C1 O1 C3 H3 CONECT O1 2 C2 H4 CONECT C3 4 C2 H5 H6 H7 CONECT C4 3 C1 O2 O3 CONECT O2 2 C4 H8 CONECT O3 1 C4 CONECT N2 2 C5 C11 CONECT C5 3 N2 C6 C7 CONECT C6 4 C5 H9 H10 H11 CONECT C7 3 C5 O4 C8 CONECT O4 2 C7 H12 CONECT C8 3 C7 C9 C10 CONECT C9 4 N1 C8 H13 H14 CONECT C10 3 C8 C11 C12 CONECT C11 3 N2 C10 H15 CONECT C12 4 C10 O5 H16 H17 CONECT O5 2 C12 P1 CONECT P1 4 O5 O6 O7 O8 CONECT O6 2 P1 H18 CONECT O7 2 P1 H19 CONECT O8 1 P1 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 O1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 O2 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 O4 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 O6 CONECT H19 1 O7 END HET TLP 42 HETSYN TLP N-PYRIDOXYL-THREONINE-5-MONOPHOSPHATE HETNAM TLP 3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-P HETNAM 2 TLP YRIDIN-4-YLMETHYL)-AMINO]-BUTYRIC ACID FORMUL TLP C12 H19 N2 O8 P1 RESIDUE TLS 69 CONECT C1 3 N2 C3 C4 CONECT N2 3 C1 C5 C6 CONECT C3 3 C1 N7 C8 CONECT C4 3 C1 C9 H4 CONECT C5 3 N2 N7 C10 CONECT C6 4 N2 C11 H6 H6A CONECT N7 2 C3 C5 CONECT C8 3 C3 C12 C13 CONECT C9 3 C4 C12 C14 CONECT C10 4 C5 C15 H10 H10A CONECT C11 3 C6 C16 C17 CONECT C12 3 C8 C9 H12 CONECT C13 4 C8 H13 H13A H13B CONECT C14 3 C9 N18 N19 CONECT C15 4 C10 C20 H15 H15A CONECT C16 3 C11 C21 H16 CONECT C17 3 C11 C22 H17 CONECT N18 3 C14 C23 C24 CONECT N19 2 C14 C25 CONECT C20 4 C15 H20 H20A H20B CONECT C21 3 C16 C26 H21 CONECT C22 3 C17 C26 H22 CONECT C23 3 N18 C25 C27 CONECT C24 4 N18 H24 H24A H24B CONECT C25 3 N19 C23 C28 CONECT C26 3 C21 C22 C29 CONECT C27 3 C23 C30 H27 CONECT C28 3 C25 C31 H28 CONECT C29 3 C26 C32 C33 CONECT C30 3 C27 C31 H30 CONECT C31 3 C28 C30 H31 CONECT C32 3 C29 C34 C35 CONECT C33 3 C29 C36 H33 CONECT C34 3 C32 C37 H34 CONECT C35 3 C32 O38 O39 CONECT C36 3 C33 C37 H36 CONECT C37 3 C34 C36 H37 CONECT O38 2 C35 HO38 CONECT O39 1 C35 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HO38 1 O38 END HET TLS 69 HETSYN TLS Telmisartan HETNAM TLS 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol HETNAM 2 TLS -3'-yl)methyl]biphenyl-2-carboxylic acid FORMUL TLS C33 H30 N4 O2 RESIDUE TLT 34 CONECT N 3 C1 C2 C7 CONECT C1 3 N C3 C5 CONECT O1 1 C6 CONECT C2 3 N C4 C6 CONECT O2 2 C14 HO2 CONECT C3 3 C1 C4 H3 CONECT O3 1 C14 CONECT C4 3 C2 C3 H4 CONECT C5 4 C1 C14 H5 H5A CONECT C6 3 O1 C2 C8 CONECT C7 4 N H7 H7A H7B CONECT C8 3 C6 C9 C10 CONECT C9 3 C8 C12 H9 CONECT C10 3 C8 C13 H10 CONECT C11 3 C12 C13 C15 CONECT C12 3 C9 C11 H12 CONECT C13 3 C10 C11 H13 CONECT C14 3 O2 O3 C5 CONECT C15 4 C11 H15 H15A H15B CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET TLT 34 HETNAM TLT Tolmetin FORMUL TLT C15 H15 N1 O3 RESIDUE TLX 43 CONECT N1 3 C2 C9 C1' CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 C9 CONECT C6 4 N5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 N1 N5 C8 H9 CONECT C1' 4 N1 C2' H1'1 H1'2 CONECT C2' 4 C1' C3' N' H2' CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' CM' H4' CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT CM' 4 C4' HM'1 HM'2 HM'3 CONECT N' 3 C2' HN'1 HN'2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT HM'1 1 CM' CONECT HM'2 1 CM' CONECT HM'3 1 CM' CONECT HN'1 1 N' CONECT HN'2 1 N' END HET TLX 43 HETNAM TLX N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYR HETNAM 2 TLX IMIDINE FORMUL TLX C13 H27 N3 RESIDUE TLY 29 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT CX 3 SX CY NZ CONECT SX 1 CX CONECT CY 4 CX HY HYA HYB CONECT NZ 3 CE CX HNZ CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HY 1 CY CONECT HYA 1 CY CONECT HYB 1 CY CONECT HNZ 1 NZ CONECT HXT 1 OXT END HET TLY 29 HETSYN TLY 6-N-thiolacetyl-L-lysine HETNAM TLY (2S)-2-azanyl-6-(ethanethioylamino)hexanoic acid FORMUL TLY C8 H16 N2 O2 S1 RESIDUE TLZ 26 CONECT O6 2 C6 H1 CONECT C6 4 O6 C5 H2 H3 CONECT C5 4 C6 O5 C4 H4 CONECT O5 2 C5 H5 CONECT C4 4 C5 O4 C3 H6 CONECT O4 2 C4 H7 CONECT C3 4 C4 O3 C2 H8 CONECT O3 2 C3 H9 CONECT C2 4 C3 O2 C1 H10 CONECT O2 2 C2 H11 CONECT C1 4 C2 O1 H12 H13 CONECT O1 2 C1 H14 CONECT H1 1 O6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 O5 CONECT H6 1 C4 CONECT H7 1 O4 CONECT H8 1 C3 CONECT H9 1 O3 CONECT H10 1 C2 CONECT H11 1 O2 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 O1 END HET TLZ 26 HETSYN TLZ D-talitol HETNAM TLZ D-altritol FORMUL TLZ C6 H14 O6 RESIDUE TM1 53 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT C1F 4 O2' C2F O3' C6F CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C1F C2' CONECT O2A 1 PA CONECT C2F 3 C1F N2F C3F CONECT N2F 3 C2F O2F O3F CONECT O2F 1 N2F CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C1F C3' CONECT O3A 2 PA HO3A CONECT C3F 3 C2F C4F H3F CONECT O3F 1 N2F CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4F 4 C3F N4F C5F H4F CONECT N4F 3 C4F O4F O5F CONECT O4F 1 N4F CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT C5F 3 C4F C6F H5F CONECT O5F 1 N4F CONECT C6F 3 C1F C5F N6F CONECT N6F 3 C6F O6F O7F CONECT O6F 1 N6F CONECT O7F 1 N6F CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3A 1 O3A CONECT H3F 1 C3F CONECT H4' 1 C4' CONECT H4F 1 C4F CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5F 1 C5F END HET TM1 53 HETNAM TM1 2',3'-O-[(1r)-2,4,6-trinitrocyclohexa-2,5-diene-1,1-diy HETNAM 2 TM1 l]adenosine 5'-(dihydrogen phosphate) FORMUL TM1 C16 H15 N8 O13 P1 RESIDUE TM2 49 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C7 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' O3' H3' CONECT C7 4 C5 N8 H7C1 H7C2 CONECT N8 3 C7 C9 H8 CONECT C9 4 N8 C11 H9C1 H9C2 CONECT C11 4 C9 S12 H111 H112 CONECT S12 4 C11 O1S O2S O3S CONECT O1S 1 S12 CONECT O2S 1 S12 CONECT O3' 2 C3' HB CONECT O3S 2 S12 H3S CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H3S 1 O3S CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HA 1 O2' CONECT HB 1 O3' CONECT H8 1 N8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 END HET TM2 49 HETNAM TM2 5-{[(2-sulfoethyl)amino]methyl}uridine 5'-(dihydrogen p HETNAM 2 TM2 hosphate) FORMUL TM2 C12 H20 N3 O12 P1 S1 RESIDUE TM3 83 CONECT C1 4 C2 O6 H1 H1A CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 C13 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 O6 H5 H5A CONECT O6 2 C1 C5 CONECT C13 4 N3 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 3 N16 N23 N26 CONECT N23 2 C17 C24 CONECT C24 3 N23 C25 C35 CONECT C25 3 C24 N26 C32 CONECT N26 3 C17 C25 C41 CONECT C32 3 C25 C33 H32 CONECT C33 3 C32 C34 C60 CONECT C34 3 C33 C35 H34 CONECT C35 3 C24 C34 H35 CONECT C41 4 N26 C42 H41 H41A CONECT C42 3 C41 C45 N49 CONECT C45 3 C42 C46 O56 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 N49 C58 CONECT N49 2 C42 C48 CONECT O56 2 C45 HO56 CONECT C58 4 C48 H58 H58A H58B CONECT C60 4 C33 N61 H60 HO84 CONECT N61 3 C60 C62 HO83 CONECT C62 3 N61 C66 C70 CONECT C66 3 C62 C67 H66 CONECT C67 3 C66 C68 C77 CONECT C68 3 C67 C69 H68 CONECT C69 3 C68 C70 H69 CONECT C70 3 C62 C69 C79 CONECT C77 4 C67 H77 H77A H77B CONECT C79 4 C70 C80 H79 H79A CONECT C80 4 C79 C81 H80 H80A CONECT C81 4 C80 O82 H81 H81A CONECT O82 2 C81 HO82 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H46 1 C46 CONECT H47 1 C47 CONECT HO56 1 O56 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 CONECT H60 1 C60 CONECT H66 1 C66 CONECT H68 1 C68 CONECT H69 1 C69 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H77B 1 C77 CONECT H79 1 C79 CONECT H79A 1 C79 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H81 1 C81 CONECT H81A 1 C81 CONECT HO82 1 O82 CONECT HO83 1 N61 CONECT HO84 1 C60 END HET TM3 83 HETSYN TM3 TMC353121 HETNAM TM3 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methy HETNAM 2 TM3 l]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1 HETNAM 3 TM3 -yl]methyl]-6-methyl-3-pyridinol FORMUL TM3 C32 H42 N6 O3 RESIDUE TM4 15 CONECT C6 4 C1 H1 H2 H3 CONECT C1 3 C6 O1 C2 CONECT O1 2 C1 C5 CONECT C5 3 O1 C4 H5 CONECT C4 3 C5 C3 H6 CONECT C3 3 C4 S1 C2 CONECT S1 1 C3 CONECT C2 3 C1 C3 O2 CONECT O2 2 C2 H4 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H5 1 C5 CONECT H6 1 C4 CONECT H4 1 O2 END HET TM4 15 HETNAM TM4 3-hydroxy-2-methyl-4H-pyran-4-thione FORMUL TM4 C6 H6 O2 S1 RESIDUE TM5 108 CONECT C11 4 S11 C21 O51 H11 CONECT S11 2 C11 HS11 CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 C12 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 O61 H611 H612 CONECT O61 2 C61 HO61 CONECT C12 4 O41 C22 O52 H12 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HO32 CONECT C42 4 C32 C52 S13 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C12 C52 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO62 CONECT C13 4 S13 C23 O53 H13 CONECT S13 2 C42 C13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 C14 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT C14 4 O43 C24 O54 H14 CONECT C24 4 C14 O24 C34 H24 CONECT O24 2 C24 HO24 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 C54 S15 H44 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 O64 H641 H642 CONECT O64 2 C64 HO64 CONECT C15 4 S15 C25 O55 H15 CONECT S15 2 C44 C15 CONECT C25 4 C15 O25 C35 H25 CONECT O25 2 C25 HO25 CONECT C35 4 C25 O35 C45 H35 CONECT O35 2 C35 HO35 CONECT C45 4 C35 O45 C55 H45 CONECT O45 2 C45 HO45 CONECT C55 4 C45 O55 C65 H55 CONECT O55 2 C15 C55 CONECT C65 4 C55 O65 H651 H652 CONECT O65 2 C65 HO65 CONECT H11 1 C11 CONECT HS11 1 S11 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HO61 1 O61 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 CONECT H14 1 C14 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HO64 1 O64 CONECT H15 1 C15 CONECT H25 1 C25 CONECT HO25 1 O25 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H45 1 C45 CONECT HO45 1 O45 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT HO65 1 O65 END HET TM5 108 HETNAM TM5 THIO-MALTOPENTAOSE FORMUL TM5 C30 H52 O23 S3 RESIDUE TM6 129 CONECT O41 2 C12 HO41 CONECT C12 4 O41 C22 O52 H12 CONECT C22 4 C12 O22 C32 H22 CONECT O22 2 C22 HO22 CONECT C32 4 C22 O32 C42 H32 CONECT O32 2 C32 HO32 CONECT C42 4 C32 C52 S13 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C12 C52 CONECT C62 4 C52 O62 H621 H622 CONECT O62 2 C62 HO62 CONECT C13 4 S13 C23 O53 H13 CONECT S13 2 C42 C13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 C14 CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 HO63 CONECT C14 4 O43 C24 O54 H14 CONECT C24 4 C14 O24 C34 H24 CONECT O24 2 C24 HO24 CONECT C34 4 C24 O34 C44 H34 CONECT O34 2 C34 HO34 CONECT C44 4 C34 C54 S15 H44 CONECT C54 4 C44 O54 C64 H54 CONECT O54 2 C14 C54 CONECT C64 4 C54 O64 H641 H642 CONECT O64 2 C64 HO64 CONECT C15 4 S15 C25 O55 H15 CONECT S15 2 C44 C15 CONECT C25 4 C15 O25 C35 H25 CONECT O25 2 C25 HO25 CONECT C35 4 C25 O35 C45 H35 CONECT O35 2 C35 HO35 CONECT C45 4 C35 O45 C55 H45 CONECT O45 2 C45 C16 CONECT C55 4 C45 O55 C65 H55 CONECT O55 2 C15 C55 CONECT C65 4 C55 O65 H651 H652 CONECT O65 2 C65 HO65 CONECT C16 4 O45 C26 O56 H16 CONECT C26 4 C16 O26 C36 H26 CONECT O26 2 C26 HO26 CONECT C36 4 C26 O36 C46 H36 CONECT O36 2 C36 HO36 CONECT C46 4 C36 C56 S17 H46 CONECT C56 4 C46 O56 C66 H56 CONECT O56 2 C16 C56 CONECT C66 4 C56 O66 H661 H662 CONECT O66 2 C66 HO66 CONECT C17 4 S17 C27 O57 H17 CONECT S17 2 C46 C17 CONECT C27 4 C17 O27 C37 H27 CONECT O27 2 C27 HO27 CONECT C37 4 C27 O37 C47 H37 CONECT O37 2 C37 HO37 CONECT C47 4 C37 O47 C57 H47 CONECT O47 2 C47 HO47 CONECT C57 4 C47 O57 C67 H57 CONECT O57 2 C17 C57 CONECT C67 4 C57 O67 H671 H672 CONECT O67 2 C67 HO67 CONECT HO41 1 O41 CONECT H12 1 C12 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H621 1 C62 CONECT H622 1 C62 CONECT HO62 1 O62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT HO63 1 O63 CONECT H14 1 C14 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H44 1 C44 CONECT H54 1 C54 CONECT H641 1 C64 CONECT H642 1 C64 CONECT HO64 1 O64 CONECT H15 1 C15 CONECT H25 1 C25 CONECT HO25 1 O25 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H45 1 C45 CONECT H55 1 C55 CONECT H651 1 C65 CONECT H652 1 C65 CONECT HO65 1 O65 CONECT H16 1 C16 CONECT H26 1 C26 CONECT HO26 1 O26 CONECT H36 1 C36 CONECT HO36 1 O36 CONECT H46 1 C46 CONECT H56 1 C56 CONECT H661 1 C66 CONECT H662 1 C66 CONECT HO66 1 O66 CONECT H17 1 C17 CONECT H27 1 C27 CONECT HO27 1 O27 CONECT H37 1 C37 CONECT HO37 1 O37 CONECT H47 1 C47 CONECT HO47 1 O47 CONECT H57 1 C57 CONECT H671 1 C67 CONECT H672 1 C67 CONECT HO67 1 O67 END HET TM6 129 HETNAM TM6 THIO-MALTOHEXAOSE FORMUL TM6 C36 H62 O28 S3 RESIDUE TM7 15 CONECT S 1 C3 CONECT O2 2 C2 H1 CONECT O1 2 C1 C5 CONECT C1 3 O1 C2 H2 CONECT C2 3 O2 C1 C3 CONECT C3 3 S C2 C4 CONECT C4 3 C3 C5 H3 CONECT C5 3 O1 C4 C6 CONECT C6 4 C5 H4 H5 H6 CONECT H1 1 O2 CONECT H2 1 C1 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C6 END HET TM7 15 HETNAM TM7 5-hydroxy-2-methyl-4H-pyran-4-thione FORMUL TM7 C6 H6 O2 S1 RESIDUE TM9 26 CONECT C2 4 N2 C3 C1 H1 CONECT C4 4 O4 C5 C3 H2 CONECT O4 2 C4 H3 CONECT C5 4 C4 C6 O5 H4 CONECT C6 4 C5 OAU O6 H14 CONECT N2 3 C2 H5 H6 CONECT C3 4 C2 C4 O3 H8 CONECT O3 2 C3 H9 CONECT OAU 2 C6 H10 CONECT O6 2 C6 H11 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H12 CONECT O1 2 C1 H13 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 O4 CONECT H4 1 C5 CONECT H5 1 N2 CONECT H6 1 N2 CONECT H8 1 C3 CONECT H9 1 O3 CONECT H10 1 OAU CONECT H11 1 O6 CONECT H12 1 C1 CONECT H13 1 O1 CONECT H14 1 C6 END HET TM9 26 HETNAM TM9 (2R,3R,4S,5R,6R)-3-azanyl-6-[bis(oxidanyl)methyl]oxane- HETNAM 2 TM9 2,4,5-triol FORMUL TM9 C6 H13 N1 O6 RESIDUE TMA 17 CONECT N1 4 C1 C2 C3 C4 CONECT C1 4 N1 H11 H12 H13 CONECT C2 4 N1 H21 H22 H23 CONECT C3 4 N1 H31 H32 H33 CONECT C4 4 N1 H41 H42 H43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET TMA 17 HETNAM TMA TETRAMETHYLAMMONIUM ION FORMUL TMA C4 H12 N1 1+ RESIDUE TMB 36 CONECT N 3 CT CN CA CONECT CT 4 N HCT1 HCT2 HCT3 CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB CD1 CD2 HG2 CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CD2 4 CG2 CE HD21 HD22 CONECT CE 3 CD2 CZ HE CONECT CZ 3 CE CH HZ CONECT CH 4 CZ HH1 HH2 HH3 CONECT HCT1 1 CT CONECT HCT2 1 CT CONECT HCT3 1 CT CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG2 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HE 1 CE CONECT HZ 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET TMB 36 HETNAM TMB N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE FORMUL TMB C11 H21 N1 O3 RESIDUE TMC 34 CONECT O16 2 C12 H16 CONECT O18 2 C10 H18 CONECT O9 1 C11 CONECT O7 1 C6 CONECT N8 3 C17 C11 C2 CONECT N5 3 C11 C6 H5 CONECT C1 4 C10 C13 C15 C12 CONECT C10 4 O18 C1 C14 H10 CONECT C14 4 C10 C17 H142 H141 CONECT C17 4 N8 C14 C13 H17 CONECT C13 4 C1 C17 C15 H13 CONECT C15 4 C1 C13 H152 H151 CONECT C12 4 O16 C1 H122 H121 CONECT C11 3 O9 N8 N5 CONECT C6 3 O7 N5 C4 CONECT C4 3 C6 C2 C3 CONECT C2 3 N8 C4 H2 CONECT C3 4 C4 H33 H32 H31 CONECT H16 1 O16 CONECT H18 1 O18 CONECT H5 1 N5 CONECT H10 1 C10 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H2 1 C2 CONECT H33 1 C3 CONECT H32 1 C3 CONECT H31 1 C3 END HET TMC 34 HETSYN TMC (N)-METHANOCARBA-THYMIDINE HETNAM TMC 1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5 HETNAM 2 TMC -METHYLPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL TMC C12 H16 N2 O4 RESIDUE TMD 35 CONECT N 3 CN CA H CONECT CN 4 N HN1 HN2 HN3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG2 CG1 HB CONECT CD1 4 CE CG1 HD13 HD12 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT CE 4 CD1 CZ HE2 HE3 CONECT CZ 4 CE CH HZ2 HZ3 CONECT CH 4 CZ HH1 HH2 HH3 CONECT OG2 2 CB HG2 CONECT CG1 4 CB CD1 CD2 HG1 CONECT H 1 N CONECT HN1 1 CN CONECT HN2 1 CN CONECT HN3 1 CN CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HD13 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HG2 1 OG2 CONECT HG1 1 CG1 END HET TMD 35 HETNAM TMD (6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIMETHYL-THREONINE FORMUL TMD C10 H21 N1 O3 RESIDUE TME 11 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 END HET TME 11 HETNAM TME PROPANE FORMUL TME C3 H8 RESIDUE TMF 54 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 CP1 CONECT C6 4 N5 C7 C9 H6 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C14 CP1 CONECT C11 3 C12 C16 C CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C 3 C11 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CP1 4 N5 N10 HCP1 HCP2 CONECT HN1 1 N1 CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE2 1 OE2 CONECT HO2 1 O2 CONECT HCP1 1 CP1 CONECT HCP2 1 CP1 END HET TMF 54 HETNAM TMF 5,10-METHYLENE-6-HYDROFOLIC ACID FORMUL TMF C20 H21 N7 O6 RESIDUE TMG 21 CONECT C2 3 N7 C6 C1 CONECT N7 2 C2 C9 CONECT C9 3 N7 C10 N8 CONECT C10 3 C9 C14 N11 CONECT C14 3 C10 S13 H14 CONECT S13 2 C14 C12 CONECT C12 3 S13 N11 H12 CONECT N11 2 C10 C12 CONECT N8 3 C9 C6 HN8 CONECT C6 3 C2 N8 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C1 H3 CONECT C1 3 C2 C3 H1 CONECT H14 1 C14 CONECT H12 1 C12 CONECT HN8 1 N8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 END HET TMG 21 HETNAM TMG 2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE FORMUL TMG C10 H7 N3 S1 RESIDUE TMH 26 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 C10 CONECT C1 4 C2 C6 C7 H1 CONECT C6 4 C1 C5 H61 H62 CONECT C5 4 C6 C4 C7 H5 CONECT C4 4 C3 C5 H41 H42 CONECT C7 4 C1 C5 C8 C9 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C10 4 C2 H101 H102 H103 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET TMH 26 HETSYN TMH (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE HETNAM TMH (+)-alpha-Pinene FORMUL TMH C10 H16 RESIDUE TMI 42 CONECT CBB 3 CBC CBA HBB CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CBC CBE HBD CONECT CBE 3 CBD CBF HBE CONECT CBF 3 CBE CBA HBF CONECT CBA 3 CBB CBF CAA CONECT CAA 4 CBA NAB CCA HAA CONECT NAB 3 CAA CAF CAC CONECT CAF 3 NAB CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 2 CAE CAC CONECT CAC 3 NAB NAD HAC CONECT CCA 3 CAA CCB CCF CONECT CCB 3 CCA CCC HCB CONECT CCC 3 CCB CCD HCC CONECT CCF 3 CCA CCE HCF CONECT CCE 3 CCF CCD HCE CONECT CCD 3 CCC CCE CDA CONECT CDA 3 CCD CDB CDF CONECT CDB 3 CDA CDC HDB CONECT CDC 3 CDB CDD HDC CONECT CDD 3 CDC CDE HDD CONECT CDE 3 CDD CDF HDE CONECT CDF 3 CDA CDE HDF CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HCB 1 CCB CONECT HCC 1 CCC CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HDB 1 CDB CONECT HDC 1 CDC CONECT HDD 1 CDD CONECT HDE 1 CDE CONECT HDF 1 CDF END HET TMI 42 HETSYN TMI BIFONAZOLE HETNAM TMI 1-[PHENYL-(4-PHENYLPHENYL)-METHYL]IMIDAZOLE FORMUL TMI C22 H18 N2 RESIDUE TMJ 36 CONECT C1 4 C2 C5 H11A H12A CONECT C10 3 C12 C11 N2 CONECT C14 3 C13 C15 CL1 CONECT C13 3 C14 C12 H13 CONECT C15 3 C14 C11 H15 CONECT C12 3 C10 C13 H12 CONECT C11 3 C10 C15 H11 CONECT C6 3 C7 C5 H6 CONECT C4 3 C3 C9 C5 CONECT C2 4 C1 N1 H21 H22 CONECT C3 4 C4 N1 H31 H32 CONECT CL1 1 C14 CONECT N2 3 C10 S1 HN2 CONECT S1 4 N2 O2 O1 C8 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C8 3 S1 C9 C7 CONECT C9 3 C4 C8 H9 CONECT C7 3 C6 C8 H7 CONECT C5 3 C1 C6 C4 CONECT N1 3 C2 C3 HN1 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H6 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H7 1 C7 CONECT HN1 1 N1 END HET TMJ 36 HETSYN TMJ 7-(N-4-CHLOROPHENYL-AMINSULFONYL)-1,2,3,4-TETRAHYDROISO HETSYN 2 TMJ QUINOLINE HETNAM TMJ N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SUL HETNAM 2 TMJ FONAMIDE FORMUL TMJ C15 H15 Cl1 N2 O2 S1 RESIDUE TML 12 CONECT CM1 3 HM11 HM12 HM13 CONECT CM2 3 HM21 HM22 HM23 CONECT CM3 3 HM31 HM32 HM33 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET TML 12 HETNAM TML METHYL PART OF N-TRIMETHYLLYSINE FORMUL TML C3 H9 RESIDUE TMM 21 CONECT C1 3 C2 C6 C1A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C3A CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C5A CONECT C6 3 C1 C5 H6 CONECT C1A 3 C1 O1A O2A CONECT C3A 3 C3 O3A O4A CONECT C5A 3 C5 O5A O6A CONECT O1A 1 C1A CONECT O2A 2 C1A HO2 CONECT O3A 1 C3A CONECT O4A 2 C3A HO4 CONECT O5A 1 C5A CONECT O6A 2 C5A HO6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO2 1 O2A CONECT HO4 1 O4A CONECT HO6 1 O6A END HET TMM 21 HETNAM TMM 1,3,5-BENZENETRICARBOXYLIC ACID FORMUL TMM C9 H6 O6 RESIDUE TMN 19 CONECT C 4 C1 C2 C3 N CONECT C1 4 C O1 H11 H12 CONECT C2 4 C O2 H21 H22 CONECT C3 4 C O3 H31 H32 CONECT N 3 C HN1 HN2 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N CONECT HN2 1 N CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET TMN 19 HETNAM TMN TRIS(HYDROXYMETHYL)AMINOMETHANE FORMUL TMN C4 H11 N1 O3 RESIDUE TMO 14 CONECT CAA 4 NAC HAA HAAA HAAB CONECT NAC 4 CAA CAD CAB OAE CONECT CAD 4 NAC HAD HADA HADB CONECT CAB 4 NAC HAB HABA HABB CONECT OAE 1 NAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB END HET TMO 14 HETNAM TMO trimethylamine oxide FORMUL TMO C3 H9 N1 O1 RESIDUE TMP 36 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5M CONECT H52 1 C5M CONECT H53 1 C5M CONECT H6 1 C6 END HET TMP 36 HETNAM TMP THYMIDINE-5'-PHOSPHATE FORMUL TMP C10 H15 N2 O8 P1 RESIDUE TMQ 51 CONECT N1 3 C2 C3A HN CONECT C2 3 N1 N3 N24 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A N25 CONECT C3A 3 N1 C4A C8 CONECT C4A 3 C4 C3A C5 CONECT C5 3 C4A C6 C17 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3A C7 H8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C11 HN1 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O18 CONECT C14 3 C13 C15 O19 CONECT C15 3 C14 C16 O20 CONECT C16 3 C11 C15 H16 CONECT C17 4 C5 H171 H172 H173 CONECT O18 2 C13 C21 CONECT O19 2 C14 C22 CONECT O20 2 C15 C23 CONECT C21 4 O18 H211 H212 H213 CONECT C22 4 O19 H221 H222 H223 CONECT C23 4 O20 H231 H232 H233 CONECT N24 3 C2 HN21 HN22 CONECT N25 3 C4 HN51 HN52 CONECT HN 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN21 1 N24 CONECT HN22 1 N24 CONECT HN51 1 N25 CONECT HN52 1 N25 END HET TMQ 51 HETNAM TMQ TRIMETREXATE FORMUL TMQ C19 H24 N5 O3 1+ RESIDUE TMR 25 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 S4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 S4 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O5 2 C1 C5 CONECT S4 2 C4 C7 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO3 1 O3 END HET TMR 25 HETNAM TMR 2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBOHEXOPYRANOSIDE FORMUL TMR C7 H14 O3 S1 RESIDUE TMS 52 CONECT C1 3 C2 C3 HE2 CONECT O20 2 C20 C11 CONECT C20 4 O20 HGA HGB HGC CONECT O21 2 C21 C14 CONECT C21 4 O21 H1A H1B H1C CONECT O22 2 C22 C12 CONECT C22 4 O22 HFA HFB HFC CONECT C2 3 C1 C4 HE3 CONECT C3 3 C1 C5 C6 CONECT C4 3 C2 C7 C8 CONECT C5 3 C3 C9 HC4 CONECT C6 3 C3 C10 HC5 CONECT C7 3 C4 C11 HB6 CONECT C8 3 C4 C12 HB7 CONECT C9 3 C5 C13 HD8 CONECT C10 3 C6 C13 HD9 CONECT C11 3 O20 C7 C14 CONECT C12 3 O22 C8 C14 CONECT C13 3 C9 C10 C15 CONECT C14 3 O21 C11 C12 CONECT C15 3 C13 N1 O1 CONECT N1 3 C15 C16 H1 CONECT C16 4 N1 C17 HJB HJA CONECT O1 1 C15 CONECT C17 4 C16 C18 HKA HKB CONECT C18 4 C17 O2 HLB HLA CONECT O2 2 C18 HO2 CONECT HE2 1 C1 CONECT HGA 1 C20 CONECT HGB 1 C20 CONECT HGC 1 C20 CONECT H1A 1 C21 CONECT H1B 1 C21 CONECT H1C 1 C21 CONECT HFA 1 C22 CONECT HFB 1 C22 CONECT HFC 1 C22 CONECT HE3 1 C2 CONECT HC4 1 C5 CONECT HC5 1 C6 CONECT HB6 1 C7 CONECT HB7 1 C8 CONECT HD8 1 C9 CONECT HD9 1 C10 CONECT H1 1 N1 CONECT HJB 1 C16 CONECT HJA 1 C16 CONECT HKA 1 C17 CONECT HKB 1 C17 CONECT HLB 1 C18 CONECT HLA 1 C18 CONECT HO2 1 O2 END HET TMS 52 HETNAM TMS N-PROPYL-4-[(E)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-BENZ HETNAM 2 TMS AMIDE FORMUL TMS C21 H25 N1 O5 RESIDUE TMT 18 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C6 CONECT N3 3 C2 C4 C7 CONECT C4 3 N3 C5 C8 CONECT C5 3 S1 C4 H5 CONECT C6 4 C2 H61 H62 H63 CONECT C7 4 N3 H71 H72 H73 CONECT C8 4 C4 H81 H82 H83 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET TMT 18 HETNAM TMT 2,3,4-TRIMETHYL-1,3-THIAZOLE FORMUL TMT C6 H10 N1 S1 1+ RESIDUE TMU 33 CONECT C1 3 S2 N3 N4 CONECT S2 2 C1 C5 CONECT N3 2 C1 C6 CONECT N4 3 C1 C7 HN4 CONECT C5 3 S2 C6 N8 CONECT C6 3 N3 C5 H6 CONECT C7 3 N4 N9 O10 CONECT N8 3 C5 O11 O12 CONECT N9 3 C7 C13 HN9 CONECT O10 1 C7 CONECT O11 1 N8 CONECT O12 1 N8 CONECT C13 4 N9 C14 H131 H132 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 H15 CONECT C16 3 C14 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C19 H18 CONECT C19 3 C17 C18 O20 CONECT O20 2 C19 C21 CONECT C21 4 O20 H211 H212 H213 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET TMU 33 HETNAM TMU N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA FORMUL TMU C12 H12 N4 O4 S1 RESIDUE TMV 48 CONECT O2A 1 PA CONECT PA 4 O2A O1A O3A O7 CONECT O1A 2 PA H1 CONECT O3A 2 PA VB CONECT O4B 2 VB H4B CONECT O1B 2 VB H1B CONECT O3B 2 VB H3B CONECT O2B 2 VB H2B CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H6 H7 CONECT C6 4 C7 C5 H8 H9 CONECT C5 3 C6 C4 S1 CONECT C4 3 C5 CM4 N3 CONECT CM4 4 C4 H12 H13 H14 CONECT N3 3 C4 C2 C7' CONECT C2 3 N3 S1 H16 CONECT S1 2 C5 C2 CONECT C7' 4 N3 C5' H18 H19 CONECT C5' 3 C7' C4' C6' CONECT C4' 3 C5' N4' N3' CONECT N4' 3 C4' H20 H21 CONECT N3' 2 C4' C2' CONECT C2' 3 N3' CM2 N1' CONECT CM2 4 C2' H22 H23 H24 CONECT N1' 2 C2' C6' CONECT C6' 3 C5' N1' H25 CONECT H1 1 O1A CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H12 1 CM4 CONECT H13 1 CM4 CONECT H14 1 CM4 CONECT H16 1 C2 CONECT H18 1 C7' CONECT H19 1 C7' CONECT H20 1 N4' CONECT H21 1 N4' CONECT H22 1 CM2 CONECT H23 1 CM2 CONECT H24 1 CM2 CONECT H25 1 C6' CONECT H2B 1 O2B CONECT H1B 1 O1B CONECT H4B 1 O4B CONECT H3B 1 O3B END HET TMV 48 HETNAM TMV THIAMINE-PHOSPHOVANADATE FORMUL TMV C12 H21 N4 O8 P1 S1 V1 1+ RESIDUE TMX 35 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 4 C2 C7 C8 C9 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H16 H26 CONECT O6 2 C6 HO6 CONECT C7 4 N2 H17 H27 H37 CONECT C8 4 N2 H18 H28 H38 CONECT C9 4 N2 H19 H29 H39 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT HO6 1 O6 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H37 1 C7 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H38 1 C8 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H39 1 C9 END HET TMX 35 HETNAM TMX 2-deoxy-2-(trimethylammonio)-beta-D-glucopyranose FORMUL TMX C9 H20 N1 O5 1+ RESIDUE TMY 59 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 O28 CONECT C3 3 C2 C4 O29 CONECT C4 3 C3 C5 O30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C19 CONECT C13 4 C1 C14 H13 H13A CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 C17 CONECT C17 4 O16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C19 3 C6 C20 O27 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 H26 H26A H26B CONECT O27 1 C19 CONECT O28 2 C2 C31 CONECT O29 2 C3 C32 CONECT O30 2 C4 C33 CONECT C31 4 O28 H31 H31A H31B CONECT C32 4 O29 H32 H32A H32B CONECT C33 4 O30 H33 H33A H33B CONECT H5 1 C5 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H13A 1 C13 END HET TMY 59 HETNAM TMY ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate FORMUL TMY C21 H32 O6 RESIDUE TMZ 18 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 H2 CONECT N3 3 C2 C4 C6 CONECT C4 3 N3 C5 C7 CONECT C5 3 S1 C4 C8 CONECT C6 4 N3 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C5 H81 H82 H83 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET TMZ 18 HETNAM TMZ 3,4,5-TRIMETHYL-1,3-THIAZOLE FORMUL TMZ C6 H10 N1 S1 1+ RESIDUE TN1 23 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 HG CONECT C4 3 C3 C5 HF CONECT C5 3 C4 C6 HE CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 HD1 HD2 CONECT C8 4 C7 C9 HC1 HC2 CONECT C9 4 C8 C10 HB1 HB2 CONECT C10 4 C1 C9 HA1 HA2 CONECT O11 2 C2 HH CONECT HG 1 C3 CONECT HF 1 C4 CONECT HE 1 C5 CONECT HD1 1 C7 CONECT HD2 1 C7 CONECT HC1 1 C8 CONECT HC2 1 C8 CONECT HB1 1 C9 CONECT HB2 1 C9 CONECT HA1 1 C10 CONECT HA2 1 C10 CONECT HH 1 O11 END HET TN1 23 HETNAM TN1 5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL FORMUL TN1 C10 H12 O1 RESIDUE TN2 26 CONECT O19 1 N17 CONECT N17 3 O19 O18 C14 CONECT O18 1 N17 CONECT C14 3 N17 C13 C15 CONECT C13 3 C14 C11 H13 CONECT C11 3 C13 CL12 C10 CONECT CL12 1 C11 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C10 H16 CONECT C10 3 C11 C16 O9 CONECT O9 2 C10 C6 CONECT C6 3 O9 C4 C7 CONECT C4 3 C6 O5 C3 CONECT O5 2 C4 HO5 CONECT C3 3 C4 C2 H3 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C2 H8 CONECT C2 3 C3 C8 CL20 CONECT CL20 1 C2 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 END HET TN2 26 HETNAM TN2 5-CHLORO-2-(2-CHLORO-4-NITROPHENOXY)PHENOL FORMUL TN2 C12 H7 Cl2 N1 O4 RESIDUE TN3 31 CONECT CL21 1 C14 CONECT C14 3 CL21 C13 C7 CONECT C13 3 C14 C10 H13 CONECT C10 3 C13 C11 C9 CONECT C11 3 C10 O13 N20 CONECT O13 1 C11 CONECT N20 3 C11 C12 H20 CONECT C12 4 N20 H121 H122 H123 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C14 C8 O9 CONECT O9 2 C7 C5 CONECT C5 3 O9 C6 C4 CONECT C6 3 C5 O8 C1 CONECT O8 2 C6 HO8 CONECT C1 3 C6 C2 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 CL12 CONECT CL12 1 C2 CONECT H13 1 C13 CONECT H20 1 N20 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H9 1 C9 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H3 1 C3 END HET TN3 31 HETNAM TN3 3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)-N-METHYLBENZAMID HETNAM 2 TN3 E FORMUL TN3 C14 H11 Cl2 N1 O3 RESIDUE TN4 57 CONECT C1 4 C2 C6 C11 O11 CONECT C2 4 C1 C3 C21 H2 CONECT C3 4 C2 C4 O31 H3 CONECT C4 4 C3 C5 O41 H4 CONECT CL4 1 C44 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT C11 4 C1 H11 H11A H11B CONECT O11 2 C1 HO11 CONECT C21 4 C2 C22 C2A O2A CONECT C22 4 C21 C23 O2A H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C2B C2C CONECT C2A 4 C21 H2A H2AA H2AB CONECT O2A 2 C21 C22 CONECT C2B 4 C25 H2B H2BA H2BB CONECT C2C 4 C25 H2C H2CA H2CB CONECT C31 4 O31 H31 H31A H31B CONECT O31 2 C3 C31 CONECT C41 3 O41 N42 O4A CONECT O41 2 C4 C41 CONECT N42 3 C41 C43 HN42 CONECT C43 3 N42 C44 O4B CONECT C44 4 CL4 C43 H44 H44A CONECT O4A 1 C41 CONECT O4B 1 C43 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HO11 1 O11 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2BB 1 C2B CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H2CB 1 C2C CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HN42 1 N42 CONECT H44 1 C44 CONECT H44A 1 C44 END HET TN4 57 HETSYN TN4 TNP-470 (Open form) HETNAM TN4 (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2 HETNAM 2 TN4 -methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl HETNAM 3 TN4 (chloroacetyl)carbamate FORMUL TN4 C19 H30 Cl1 N1 O6 RESIDUE TN5 26 CONECT CL13 1 C12 CONECT C12 3 CL13 C11 C7 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 O1 CONECT C8 3 C9 O2 C7 CONECT O2 2 C8 HO2 CONECT C7 3 C12 C8 H7 CONECT O1 2 C9 C1 CONECT C1 3 O1 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N1 C3 CONECT N1 3 C4 HN11 HN12 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 CL14 CONECT CL14 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HO2 1 O2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 END HET TN5 26 HETNAM TN5 2-(4-AMINO-2-CHLOROPHENOXY)-5-CHLOROPHENOL FORMUL TN5 C12 H9 Cl2 N1 O2 RESIDUE TN6 21 CONECT C4 4 C3 H41C H42C H43C CONECT C3 4 C4 N H31C H32C CONECT N 3 C3 P C1 CONECT P 4 N O2 OD OXT CONECT O2 2 P H2 CONECT OD 1 P CONECT C1 4 N C2 H11C H12C CONECT C2 4 C1 H21C H22C H23C CONECT OXT 2 P HXT CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H2 1 O2 CONECT HXT 1 OXT CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 END HET TN6 21 HETNAM TN6 diethylphosphoramidic acid FORMUL TN6 C4 H12 N1 O3 P1 RESIDUE TN7 21 CONECT C2 4 C1 H21C H22C H23C CONECT C1 4 C2 O3 H11C H12C CONECT O3 2 C1 P CONECT P 4 O3 O2 N OXT CONECT O2 1 P CONECT N 3 P C3 HN1 CONECT C3 4 N C4 H31C H32C CONECT C4 4 C3 H41C H42C H43C CONECT OXT 2 P HXT CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HN1 1 N CONECT HXT 1 OXT CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 END HET TN7 21 HETNAM TN7 ethyl hydrogen ethylamidophosphate FORMUL TN7 C4 H12 N1 O3 P1 RESIDUE TNA 47 CONECT O8 1 C12 CONECT C12 3 O8 O7 C10 CONECT O7 2 C12 HO7 CONECT C10 4 C12 C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C11 N3 H8 CONECT C11 3 C8 O6 O5 CONECT O6 1 C11 CONECT O5 2 C11 HO5 CONECT N3 3 C8 C7 HN3 CONECT C7 4 N3 C6 H7 H7A CONECT C6 4 C7 C4 H6 H6A CONECT C4 4 C6 C5 N2 H4 CONECT C5 3 C4 O3 O4 CONECT O3 2 C5 HO3 CONECT O4 1 C5 CONECT N2 3 C4 C3 HN2 CONECT C3 4 N2 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 N1 C H1 CONECT N1 3 C1 HN1 HN1A CONECT C 3 C1 O2 O1 CONECT O2 2 C HO2 CONECT O1 1 C CONECT HO7 1 O7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT HO5 1 O5 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO2 1 O2 END HET TNA 47 HETSYN TNA thermonicotianamine HETNAM TNA N-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carbo HETNAM 2 TNA xypropyl]-L-glutamic acid FORMUL TNA C13 H23 N3 O8 RESIDUE TNB 30 CONECT CA 4 C N CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB C1 CONECT C1 3 SG C2 C6 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT N2 3 C2 O21 O22 CONECT N4 3 C4 O41 O42 CONECT N6 3 C6 O61 O62 CONECT O21 1 N2 CONECT O22 1 N2 CONECT O41 1 N4 CONECT O42 1 N4 CONECT O61 1 N6 CONECT O62 1 N6 CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT H3 1 C3 CONECT H5 1 C5 END HET TNB 30 HETNAM TNB S-(2,3,6-TRINITROPHENYL)CYSTEINE FORMUL TNB C9 H8 N4 O8 S1 RESIDUE TNC 49 CONECT C2 3 C1 C3 C7 CONECT C1 3 C2 C6 HC1 CONECT C6 3 C1 C5 HC6 CONECT C5 3 C6 C4 HC5 CONECT C4 3 C5 C3 O1 CONECT C3 3 C2 C4 C10 CONECT O1 2 C4 HO1 CONECT C8 3 C7 C9 C11 CONECT C7 3 C2 C8 HC7 CONECT C10 3 C3 C9 O2 CONECT C9 3 C8 C10 C14 CONECT O2 2 C10 HO2 CONECT C12 4 C11 C13 C15 HC12 CONECT C11 4 C8 C12 H111 H112 CONECT C14 3 C9 C13 O3 CONECT C13 3 C12 C14 C18 CONECT O3 2 C14 HO3 CONECT C15 4 C12 C16 N1 HC15 CONECT C16 3 C15 C17 O5 CONECT C17 3 C16 C18 C19 CONECT C18 3 C13 C17 O4 CONECT O4 2 C18 HO4 CONECT C19 3 C17 N2 O6 CONECT O5 1 C16 CONECT N2 3 C19 HN21 HN22 CONECT O6 1 C19 CONECT N1 3 C15 C20 C21 CONECT C20 4 N1 H201 H202 H203 CONECT C21 4 N1 H211 H212 H213 CONECT HC1 1 C1 CONECT HC6 1 C6 CONECT HC5 1 C5 CONECT HO1 1 O1 CONECT HC7 1 C7 CONECT HO2 1 O2 CONECT HC12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO3 1 O3 CONECT HC15 1 C15 CONECT HO4 1 O4 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET TNC 49 HETSYN TNC DEHYDRATED SANCYCLINE HETNAM TNC 4-DIMETHYLAMINO-1,10,11,12-TETRAHYDROXY-3-OXO-3,4,4A,5- HETNAM 2 TNC TETRAHYDRO-NAPHTHACENE-2-CARBOXYLIC ACID AMIDE FORMUL TNC C21 H20 N2 O6 RESIDUE TND 73 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' N2' C1' H2' CONECT N2' 3 C2' C7B HN2' CONECT C1' 4 O4' C2' N9A H1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A C1 H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT C1 4 N6A C9 C2 H1 CONECT C9 3 C1 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C2 4 C1 C3 H21 H22 CONECT C10 3 C9 C5 C4 CONECT C5 3 C6 C10 H5 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C10 C3 H41 H42 CONECT C7B 3 N2' O7B C6B CONECT O7B 1 C7B CONECT C6B 3 C7B C5B C1B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B O2M C3B CONECT O2M 2 C4B C2M CONECT C2M 4 O2M H2M1 H2M2 H2M3 CONECT C3B 3 C4B C2B H3B CONECT C1B 3 C6B C2B H1B CONECT C2B 3 C3B C1B O1M CONECT O1M 2 C2B C1M CONECT C1M 4 O1M H1M1 H1M2 H1M3 CONECT O5' 2 C5' HO5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT H1' 1 C1' CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT H2A 1 C2A CONECT H1 1 C1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5B 1 C5B CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H3B 1 C3B CONECT H1B 1 C1B CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HO5' 1 O5' END HET TND 73 HETNAM TND N-1,2,3,4-TETRAHYDRONAPHTH-1-YL-2'-[3,5-DIMETHOXYBENZAM HETNAM 2 TND IDO]-2'-DEOXY-ADENOSINE FORMUL TND C29 H32 N6 O6 RESIDUE TNE 23 CONECT C1 4 C2 C7 N8 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N8 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C1 C6 H71 H72 CONECT N8 3 C1 C5 C9 CONECT C9 4 N8 H91 H92 H93 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET TNE 23 HETSYN TNE TROPINONE HETNAM TNE 8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE FORMUL TNE C8 H13 N1 O1 RESIDUE TNF 19 CONECT C1 3 C2 O1 C6 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O41 O42 CONECT N2 3 C2 O21 O22 CONECT O1 2 C1 H1 CONECT O21 1 N2 CONECT O22 1 N2 CONECT O41 1 N4 CONECT C6 3 C1 C5 N6 CONECT C5 3 C4 C6 H5 CONECT O42 1 N4 CONECT N6 3 C6 O61 O62 CONECT O61 1 N6 CONECT O62 1 N6 CONECT H3 1 C3 CONECT H1 1 O1 CONECT H5 1 C5 END HET TNF 19 HETSYN TNF 2,4,6-TRINITROPHENOL HETNAM TNF PICRIC ACID FORMUL TNF C6 H3 N3 O7 RESIDUE TNG 20 CONECT O9 1 N3 CONECT N3 3 O9 O8 O7 CONECT O8 1 N3 CONECT O7 2 N3 C3 CONECT C3 4 O7 C2 H1 H2 CONECT C2 4 C3 O4 C1 H3 CONECT O4 2 C2 N2 CONECT N2 3 O4 O6 O5 CONECT O6 1 N2 CONECT O5 1 N2 CONECT C1 4 C2 O3 H4 H5 CONECT O3 2 C1 N1 CONECT N1 3 O3 O2 O1 CONECT O2 1 N1 CONECT O1 1 N1 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 C1 CONECT H5 1 C1 END HET TNG 20 HETSYN TNG nitroglycerin HETNAM TNG propane-1,2,3-triyl trinitrate FORMUL TNG C3 H5 N3 O9 RESIDUE TNK 51 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N8 C12 C13 CONECT N8 3 C7 C9 C17 CONECT C9 3 N8 O9 N10 CONECT O9 1 C9 CONECT N10 3 C9 C11 HN1 CONECT C11 3 N10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C7 C11 C14 CONECT C13 4 C1 C7 H131 H132 CONECT C14 4 C12 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 N8 O17 H171 H172 CONECT O17 2 C17 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET TNK 51 HETNAM TNK 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL FORMUL TNK C22 H24 N2 O3 RESIDUE TNL 21 CONECT C1 3 C7 C2 C6 CONECT C7 4 C1 H7C1 H7C2 H7C3 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 O21 O22 CONECT O21 1 N2 CONECT O22 1 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N4 C5 CONECT N4 3 C4 O41 O42 CONECT O41 1 N4 CONECT O42 1 N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N6 CONECT N6 3 C6 O61 O62 CONECT O61 1 N6 CONECT O62 1 N6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 END HET TNL 21 HETSYN TNL TNT HETNAM TNL 2,4,6-TRINITROTOLUENE FORMUL TNL C7 H5 N3 O6 RESIDUE TNM 38 CONECT PA 4 O1A O2A O3A C9' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB HO3B CONECT C9' 4 PA O9' H9' H9'A CONECT O9' 2 C9' C7' CONECT C8' 4 C7' H8' H8'A H8'B CONECT C7' 4 O9' C8' C6' H7' CONECT C6' 4 C7' N9 H6' H6'A CONECT N9 3 C6' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HO3B 1 O3B CONECT H9' 1 C9' CONECT H9'A 1 C9' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT H7' 1 C7' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 END HET TNM 38 HETSYN TNM Tenofovir-monophosphate, PMPA-monophosphate HETNAM TNM [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosph HETNAM 2 TNM onooxy-phosphinic acid FORMUL TNM C9 H15 N5 O7 P2 RESIDUE TNP 38 CONECT N1 2 C2 C12 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C15 CONECT C4 3 C3 C13 H4 CONECT C5 3 C6 C13 C16 CONECT C6 3 C5 C14 C17 CONECT C7 3 C8 C14 H7 CONECT C8 3 C7 C9 C18 CONECT C9 3 C8 N10 H9 CONECT N10 3 C9 C11 C19 CONECT C11 3 N10 C12 C14 CONECT C12 3 N1 C11 C13 CONECT C13 3 C4 C5 C12 CONECT C14 3 C6 C7 C11 CONECT C15 4 C3 H151 H152 H153 CONECT C16 4 C5 H161 H162 H163 CONECT C17 4 C6 H171 H172 H173 CONECT C18 4 C8 H181 H182 H183 CONECT C19 4 N10 H191 H192 H193 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TNP 38 HETNAM TNP 3,5,6,8-TETRAMETHYL-N-METHYL PHENANTHROLINIUM FORMUL TNP C17 H19 N2 1+ RESIDUE TNR 41 CONECT OXT 2 C HB CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N CB HCA CONECT N 3 CA H H2 CONECT CB 4 CA O1 HB2 HB3 CONECT O1 2 CB C1 CONECT C1 4 O1 C2 O5 HC1 CONECT C2 4 C1 N2 C3 HC2 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 C8 O7 CONECT C8 4 C7 HC81 HC82 HC83 CONECT O7 1 C7 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O6 2 C6 HO6 CONECT HB 1 OXT CONECT HCA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HN2 1 N2 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO6 1 O6 END HET TNR 41 HETNAM TNR O-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSYL)-L-SERI HETNAM 2 TNR NE FORMUL TNR C11 H20 N2 O8 RESIDUE TNS 48 CONECT O22 1 C20 CONECT C20 3 O22 O21 C19 CONECT O21 2 C20 HO21 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 N15 H161 H162 CONECT N15 3 C16 C23 C14 CONECT C23 4 N15 H231 H232 H233 CONECT C14 3 N15 C13 C9 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C9 3 C14 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 C8 CONECT C8 3 C11 C7 H8 CONECT C7 3 C8 C3 H7 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 N24 CONECT C1 3 C2 C6 H1 CONECT N24 3 C6 O26 O25 CONECT O26 1 N24 CONECT O25 1 N24 CONECT HO21 1 O21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 END HET TNS 48 HETSYN TNS 5-[{4-[(E)-2-(4-NITROPHENYL)VINYL]PHENYL}(METHYL)AMINO] HETSYN 2 TNS PENTANOIC ACID HETNAM TNS N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANO HETNAM 2 TNS IC ACID FORMUL TNS C20 H22 N2 O4 RESIDUE TNT 43 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N1 N2 CONECT N1 2 C7 HN1 CONECT N2 3 C7 HN2 HN3 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' C7' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C7' 3 C4' N1' N2' CONECT N1' 2 C7' HN'1 CONECT N2' 3 C7' HN'2 HN'3 CONECT CA 4 O1 CB HA1 HA2 CONECT O1 2 C1 CA CONECT CB 4 CA CA' HB1 HB2 CONECT CA' 4 CB O1' HA'1 HA'2 CONECT O1' 2 C1' CA' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN'1 1 N1' CONECT HN'2 1 N2' CONECT HN'3 1 N2' CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA'1 1 CA' CONECT HA'2 1 CA' END HET TNT 43 HETNAM TNT 1,3-BIS(AMIDINOPHENOXY)PROPANE FORMUL TNT C17 H20 N4 O2 RESIDUE TNV 43 CONECT PA 4 O1A O2A O3A C9' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG H2G CONECT O3G 2 PG H3G CONECT C9' 4 PA O9' H9'1 H9'2 CONECT O9' 2 C9' C7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT C7' 4 O9' C8' C6' H7' CONECT C6' 4 C7' N9 H6'1 H6'2 CONECT N9 3 C6' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H2G 1 O2G CONECT H3G 1 O3G CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H7' 1 C7' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 END HET TNV 43 HETSYN TNV TENOFOVIR-DIPHOSPHATE HETNAM TNV [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYL-TRIPHO HETNAM 2 TNV SPHATE FORMUL TNV C9 H16 N5 O10 P3 RESIDUE TNY 44 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT C1 4 C2 O5 OG1 H1 CONECT C2 4 C1 N2 C3 H9 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT CA 4 C N CB HA CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 C1 CB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H1 1 C1 CONECT H9 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET TNY 44 HETNAM TNY (2S,3R)-3-{[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydr HETNAM 2 TNY oxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-am HETNAM 3 TNY inobutanoic acid (non-preferred name) FORMUL TNY C12 H22 N2 O8 RESIDUE TO1 34 CONECT C 4 N O C9 H CONECT N 3 C C2 C7 CONECT O 2 C C11 CONECT C2 3 N N2 C5 CONECT N2 2 C2 C3 CONECT O2 2 C9 HO2 CONECT C3 3 N2 N3 H3 CONECT N3 2 C3 C4 CONECT O3 2 C10 HO3 CONECT C4 3 N3 C5 N5 CONECT N4 1 C8 CONECT O4 2 C12 HO4 CONECT C5 3 C2 C4 C6 CONECT N5 3 C4 HN5 HN5A CONECT C6 3 C5 C7 C8 CONECT C7 3 N C6 H7 CONECT C8 2 N4 C6 CONECT C9 4 C O2 C10 H9 CONECT C10 4 O3 C9 C11 H10 CONECT C11 4 O C10 C12 H11 CONECT C12 4 O4 C11 H12 H12A CONECT H 1 C CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 END HET TO1 34 HETSYN TO1 TOYOCAMYCIN HETNAM TO1 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrim HETNAM 2 TO1 idine-5-carbonitrile FORMUL TO1 C12 H13 N5 O4 RESIDUE TO2 46 CONECT CAA 4 OAN HAA HAAA HAAB CONECT CAB 4 OAO HAB HABA HABB CONECT CAC 4 OAP HAC HACA HACB CONECT OAD 2 CAM HOAD CONECT OAE 2 CAW HOAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAS HAH CONECT CAI 3 CAG CAV HAI CONECT CAJ 3 CAK CAR HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAL 3 CAR CAU HAL CONECT CAM 4 OAD CAX HAM HAMA CONECT OAN 2 CAA CAS CONECT OAO 2 CAB CAT CONECT OAP 2 CAC CAU CONECT OAQ 2 CAV CAX CONECT CAR 3 CAJ CAL CAW CONECT CAS 3 CAH OAN CAV CONECT CAT 3 CAK OAO CAU CONECT CAU 3 CAL OAP CAT CONECT CAV 3 CAI OAQ CAS CONECT CAW 4 OAE CAR CAX HAW CONECT CAX 4 CAM OAQ CAW HAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAW 1 CAW CONECT HAX 1 CAX END HET TO2 46 HETNAM TO2 (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)pro HETNAM 2 TO2 pane-1,3-diol FORMUL TO2 C18 H22 O6 RESIDUE TOA 26 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT N3 4 C3 HN31 HN32 HN33 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET TOA 26 HETNAM TOA 3-DEOXY-3-AMINO GLUCOSE FORMUL TOA C6 H14 N1 O5 1+ RESIDUE TOB 26 CONECT C1 4 C2 C6 N1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT N1 4 C1 HN11 HN12 HN13 CONECT N3 4 C3 HN31 HN32 HN33 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN13 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN33 1 N3 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET TOB 26 HETNAM TOB 1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE FORMUL TOB C6 H16 N2 O2 2+ RESIDUE TOC 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 N6 H61 H62 CONECT N2 4 C2 HN21 HN22 HN23 CONECT N6 4 C6 HN61 HN62 HN63 CONECT O1 2 C1 HO1 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN23 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN63 1 N6 CONECT HO1 1 O1 CONECT HO4 1 O4 END HET TOC 27 HETNAM TOC 2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE FORMUL TOC C6 H16 N2 O3 2+ RESIDUE TOD 46 CONECT C2 4 C3 C4 C1 H1 CONECT C3 4 C2 H2 H3 H4 CONECT C4 4 C2 C5 H5 H6 CONECT C5 4 C4 C6 C8 H7 CONECT C6 4 C5 C7 O3 H8 CONECT C7 3 C6 O1 N1 CONECT C10 3 C11 C9 C15 CONECT C11 3 C10 C12 H9 CONECT C12 3 C11 C13 H10 CONECT C14 3 C15 C13 H11 CONECT C16 3 O6 O5 C9 CONECT O6 2 C16 H12 CONECT O5 1 C16 CONECT C9 4 C10 C16 N2 H13 CONECT C15 3 C10 C14 H14 CONECT C13 3 C12 C14 H15 CONECT N2 3 C9 C8 H16 CONECT C8 3 C5 N2 O4 CONECT O4 1 C8 CONECT C1 4 C2 H17 H18 H19 CONECT O3 2 C6 H20 CONECT O1 1 C7 CONECT N1 3 C7 O2 H21 CONECT O2 2 N1 H22 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C14 CONECT H12 1 O6 CONECT H13 1 C9 CONECT H14 1 C15 CONECT H15 1 C13 CONECT H16 1 N2 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 O3 CONECT H21 1 N1 CONECT H22 1 O2 END HET TOD 46 HETNAM TOD (2S)-({(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoeth HETNAM 2 TOD yl]-4-methylpentanoyl}amino)(phenyl)ethanoic acid FORMUL TOD C16 H22 N2 O6 RESIDUE TOE 27 CONECT O2' 2 CA' H1 CONECT CA' 4 O2' CB' H2 H3 CONECT CB' 4 CA' OC' H4 H5 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' CE' H6 H7 CONECT CE' 4 CD' OF' H8 H9 CONECT OF' 2 CE' CG' CONECT CG' 4 OF' CH' H10 H11 CONECT CH' 4 CG' OI' H12 H13 CONECT OI' 2 CH' CK' CONECT CK' 4 OI' H14 H15 H16 CONECT H1 1 O2' CONECT H2 1 CA' CONECT H3 1 CA' CONECT H4 1 CB' CONECT H5 1 CB' CONECT H6 1 CD' CONECT H7 1 CD' CONECT H8 1 CE' CONECT H9 1 CE' CONECT H10 1 CG' CONECT H11 1 CG' CONECT H12 1 CH' CONECT H13 1 CH' CONECT H14 1 CK' CONECT H15 1 CK' CONECT H16 1 CK' END HET TOE 27 HETNAM TOE 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL FORMUL TOE C7 H16 O4 RESIDUE TOF 21 CONECT C1 3 O1 C2 N10 CONECT O1 1 C1 CONECT C2 3 C1 N3 C7 CONECT O2 1 C9 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 H4 CONECT N5 2 C4 N6 CONECT N6 3 N5 C7 C11 CONECT C7 3 C2 N6 N8 CONECT N8 2 C7 C9 CONECT C9 3 O2 N8 N10 CONECT N10 3 C1 C9 C12 CONECT C11 4 N6 H11 H11A H11B CONECT C12 4 N10 H12 H12A H12B CONECT H4 1 C4 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET TOF 21 HETSYN TOF Toxoflavin HETNAM TOF 1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-d HETNAM 2 TOF ione FORMUL TOF C7 H7 N5 O2 RESIDUE TOH 22 CONECT O8 1 C9 CONECT C9 3 O8 C10 C8 CONECT C10 3 C9 O11 O10 CONECT O11 2 C10 HO11 CONECT O10 1 C10 CONECT C8 3 C9 C7 H81 CONECT C7 3 C8 C1 H71 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 O2 CONECT O2 2 C2 HO2 CONECT HO11 1 O11 CONECT H81 1 C8 CONECT H71 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 END HET TOH 22 HETNAM TOH (3E)-4-(2-HYDROXYPHENYL)-2-OXOBUT-3-ENOIC ACID FORMUL TOH C10 H8 O4 RESIDUE TOK 61 CONECT C1 4 C2 C10 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 N48 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT N48 3 C17 C49 C52 CONECT C49 3 N48 C50 C53 CONECT C50 3 C49 N51 C56 CONECT N51 2 C50 C52 CONECT C52 3 N48 N51 H52 CONECT C53 3 C49 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C50 C55 H56 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H15A 1 C15 END HET TOK 61 HETNAM TOK (3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16- HETNAM 2 TOK dien-3-ol FORMUL TOK C26 H32 N2 O1 RESIDUE TOL 38 CONECT C1 4 F1 F2 F3 C2 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 O1 C5 CONECT O1 2 C3 C4 CONECT C4 4 O1 H41 H42 H43 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C2 C7 C11 CONECT C13 3 C8 S1 N1 CONECT S1 1 C13 CONECT N1 3 C13 C14 C15 CONECT C14 4 N1 H141 H142 H143 CONECT C15 4 N1 C16 H151 H152 CONECT C16 3 C15 O2 O3 CONECT O2 1 C16 CONECT O3 2 C16 HO3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HO3 1 O3 END HET TOL 38 HETNAM TOL TOLRESTAT FORMUL TOL C16 H14 F3 N1 O3 S1 RESIDUE TOM 25 CONECT O8 1 C9 CONECT C9 3 O8 C10 C8 CONECT C10 3 C9 O11 O10 CONECT O11 2 C10 HO11 CONECT O10 1 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C1 H7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 O2 CONECT O2 2 C2 C11 CONECT C11 4 O2 H111 H112 H113 CONECT HO11 1 O11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET TOM 25 HETNAM TOM 4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID FORMUL TOM C11 H10 O4 RESIDUE TON 51 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O1 C16 CONECT O1 2 C15 C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 H21 H22 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H31 H32 CONECT C4 4 C3 O3 H41 H42 CONECT O3 2 C4 HO3 CONECT C16 3 C15 C17 H162 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C5 CONECT C5 4 C18 C8 C7 C6 CONECT C8 4 C5 H81 H82 H83 CONECT C7 4 C5 H71 H72 H73 CONECT C6 4 C5 C9 H61 H62 CONECT C9 4 C6 C12 C11 C10 CONECT C12 4 C9 H121 H122 H123 CONECT C11 4 C9 H111 H112 H113 CONECT C10 4 C9 H101 H102 H103 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO3 1 O3 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET TON 51 HETNAM TON 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANO HETNAM 2 TON L FORMUL TON C18 H30 O3 RESIDUE TOP 39 CONECT C1 3 N2 C8 H1 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N5 CONECT N4 3 C3 HN41 HN42 CONECT N5 2 C3 C6 CONECT C6 3 N5 N7 C8 CONECT N7 3 C6 HN71 HN72 CONECT C8 3 C1 C6 C9 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C21 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 O13 C15 CONECT O13 2 C12 C14 CONECT C14 4 O13 H141 H142 H143 CONECT C15 3 C12 O16 C18 CONECT O16 2 C15 C17 CONECT C17 4 O16 H171 H172 H173 CONECT C18 3 C15 O19 C21 CONECT O19 2 C18 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C21 3 C10 C18 H21 CONECT H1 1 C1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 END HET TOP 39 HETNAM TOP TRIMETHOPRIM FORMUL TOP C14 H18 N4 O3 RESIDUE TOQ 29 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT O6 2 CH2 HO6 CONECT O7 2 CZ2 HO7 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HNE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CH2 3 O6 CZ2 CZ3 CONECT CZ2 3 O7 CE2 CH2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HNE1 1 NE1 CONECT HXT 1 OXT END HET TOQ 29 HETNAM TOQ 6,7-dihydroxy-L-tryptophan FORMUL TOQ C11 H12 N2 O4 RESIDUE TOR 43 CONECT CAT 4 CAU HAT HATA HATB CONECT CAU 4 CAT CAV OAR OAQ CONECT CAV 4 CAU HAV HAVA HAVB CONECT OAR 2 CAU CAL CONECT OAQ 2 CAU CAK CONECT CAK 4 OAQ CAG CAL HAK CONECT CAG 4 CAK OAF CAB HAG CONECT OAF 2 CAG CAE CONECT CAE 4 OAF CAD CAJ OAA CONECT CAD 4 CAE HAD HADA HADB CONECT CAJ 4 CAE HAJ HAJA HAJB CONECT OAA 2 CAE CAB CONECT CAB 4 CAG OAA CAC HAB CONECT CAC 4 CAB OAH HAC HACA CONECT OAH 2 CAC CAL CONECT CAL 4 OAR CAK OAH CAM CONECT CAM 4 CAL OAN HAM HAMA CONECT OAN 2 CAM SAO CONECT SAO 4 OAN OAS OAI NAP CONECT OAS 1 SAO CONECT OAI 1 SAO CONECT NAP 3 SAO HNAP HNAA CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HATB 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAJB 1 CAJ CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAP 1 NAP CONECT HNAA 1 NAP END HET TOR 43 HETSYN TOR topiramate HETNAM TOR [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bi HETNAM 2 TOR s[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamat HETNAM 3 TOR e FORMUL TOR C12 H21 N1 O8 S1 RESIDUE TOS 18 CONECT S 3 O1S O2S C1 CONECT O1S 1 S CONECT O2S 2 S HOS2 CONECT C1 3 S C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C4 H1 H2A H3A CONECT HOS2 1 O2S CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT H3A 1 C END HET TOS 18 HETNAM TOS P-SULFINOTOLUENE FORMUL TOS C7 H8 O2 S1 RESIDUE TOT 115 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C11 H4 CONECT N5 3 C6 C7 C11 CONECT C6 4 N5 H61 H62 H63 CONECT C7 3 N5 C8 S9 CONECT C8 3 C7 C18 H8 CONECT S9 2 C7 C10 CONECT C10 3 C1 S9 C11 CONECT C11 3 C4 N5 C10 CONECT C12 3 C13 C17 N21 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C8 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 3 C12 C20 C22 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 4 C24 C26 C28 C29 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 C26 C56 H271 H272 CONECT C28 4 N25 H281 H282 H283 CONECT C29 4 N25 H291 H292 H293 CONECT C31 3 C32 C40 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C41 H34 CONECT N35 3 C36 C37 C41 CONECT C36 4 N35 H361 H362 H363 CONECT C37 3 N35 C38 S39 CONECT C38 3 C37 C48 H38 CONECT S39 2 C37 C40 CONECT C40 3 C31 S39 C41 CONECT C41 3 C34 N35 C40 CONECT C42 3 C43 C47 N51 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C42 C46 C48 CONECT C48 3 C38 C47 C49 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 N51 H50 CONECT N51 3 C42 C50 C52 CONECT C52 4 N51 C53 H521 H522 CONECT C53 4 C52 C54 H531 H532 CONECT C54 4 C53 N55 H541 H542 CONECT N55 4 C54 C56 C58 C59 CONECT C56 4 C27 N55 H561 H562 CONECT C58 4 N55 H581 H582 H583 CONECT C59 4 N55 H591 H592 H593 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H38 1 C38 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H583 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 END HET TOT 115 HETNAM TOT 1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUNDECAMETHYLENE)-BIS- HETNAM 2 TOT 4-3-METHYL-2,3-DIHYDRO-(BENZO-1,3-THIAZOLE)-2-METHYLIDE HETNAM 3 TOT NE)-QUINOLINIUM FORMUL TOT C49 H58 N6 S2 4+ RESIDUE TOU 8 CONECT C 3 S N1 N2 CONECT S 1 C CONECT N1 3 C HN11 HN12 CONECT N2 3 C HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET TOU 8 HETNAM TOU THIOUREA FORMUL TOU C1 H4 N2 S1 RESIDUE TOX 29 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA CG H5 H6 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 H7 CONECT NE1 3 CD1 CE2 O1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CE3 3 CD2 CZ3 H8 CONECT CZ3 3 CE3 CH2 H9 CONECT CH2 3 CZ3 CZ2 H10 CONECT CZ2 3 CE2 CH2 H11 CONECT C 3 CA O OXT CONECT O 1 C CONECT O2 2 O1 H13 CONECT O1 2 NE1 O2 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CD1 CONECT H8 1 CE3 CONECT H9 1 CZ3 CONECT H10 1 CH2 CONECT H11 1 CZ2 CONECT H13 1 O2 CONECT OXT 2 C H3 CONECT H3 1 OXT END HET TOX 29 HETNAM TOX 1-hydroperoxy-L-tryptophan FORMUL TOX C11 H12 N2 O4 RESIDUE TOY 69 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 C42 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 HN21 HN22 CONECT C31 4 C21 C41 H311 H312 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 H41O CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C61 4 C51 N61 H611 H612 CONECT N61 3 C61 HN61 HN62 CONECT C12 4 N12 C22 C62 H12 CONECT N12 3 C12 HN11 HN12 CONECT C22 4 C12 C32 H221 H222 CONECT C32 4 C22 N32 C42 H32 CONECT N32 3 C32 HN1 HN2 CONECT C42 4 O11 C32 C52 H42 CONECT C52 4 C42 O52 C62 H52 CONECT O52 2 C52 H52O CONECT C62 4 C12 C52 O62 H62 CONECT O62 2 C62 C13 CONECT C13 4 O62 C23 O53 H13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 H23O CONECT C33 4 C23 N33 C43 H33 CONECT N33 3 C33 HN31 HN32 CONECT C43 4 C33 O43 C53 H43 CONECT O43 2 C43 H43O CONECT C53 4 C43 O53 C63 H53 CONECT O53 2 C13 C53 CONECT C63 4 C53 O63 H631 H632 CONECT O63 2 C63 H63O CONECT H11 1 C11 CONECT H21 1 C21 CONECT HN21 1 N21 CONECT HN22 1 N21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H41 1 C41 CONECT H41O 1 O41 CONECT H51 1 C51 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HN61 1 N61 CONECT HN62 1 N61 CONECT H12 1 C12 CONECT HN11 1 N12 CONECT HN12 1 N12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H32 1 C32 CONECT HN1 1 N32 CONECT HN2 1 N32 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H52O 1 O52 CONECT H62 1 C62 CONECT H13 1 C13 CONECT H23 1 C23 CONECT H23O 1 O23 CONECT H33 1 C33 CONECT HN31 1 N33 CONECT HN32 1 N33 CONECT H43 1 C43 CONECT H43O 1 O43 CONECT H53 1 C53 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H63O 1 O63 END HET TOY 69 HETSYN TOY 4-AMINO-2-[4,6-DIAMINO-3-(3-AMINO-6-AMINOMETHYL-5-HYDRO HETSYN 2 TOY XY-TETRAHYDRO-PYRAN-2-YLOXY)-2-HYDROXY-CYCLOHEXYLOXY]-6 HETSYN 3 TOY -HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL HETNAM TOY TOBRAMYCIN FORMUL TOY C18 H37 N5 O9 RESIDUE TP0 44 CONECT N1 3 C14 C19 C20 CONECT C3 3 C6 C7 C8 CONECT C4 3 C6 C10 C21 CONECT C5 3 C7 C11 C22 CONECT C6 3 C3 C4 C12 CONECT C7 3 C3 C5 C13 CONECT C8 3 C3 C29 H8 CONECT C10 3 C4 C15 H10 CONECT C11 3 C5 C16 H11 CONECT C12 3 C6 C17 H12 CONECT C13 3 C7 C18 H13 CONECT C14 4 N1 C29 H14 H14A CONECT C15 3 C10 C17 H15 CONECT C16 3 C11 C18 H16 CONECT C17 3 C12 C15 H17 CONECT C18 3 C13 C16 H18 CONECT C19 4 N1 H19 H19A H19B CONECT C20 4 N1 H20 H20A H20B CONECT C21 4 C4 C22 H21 H21A CONECT C22 4 C5 C21 H22 H22A CONECT C29 4 C8 C14 H29 H29A CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H29 1 C29 CONECT H29A 1 C29 END HET TP0 44 HETSYN TP0 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N HETSYN 2 TP0 ,N-dimethylpropan-1-amine HETNAM TP0 Amitriptyline FORMUL TP0 C20 H23 N1 RESIDUE TP1 39 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 3 C2' C1' H1' CONECT C1' 4 N1' H1'1 H1'2 H1'3 CONECT N1 3 C8' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 HM51 HM52 HM53 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H1'3 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M END HET TP1 39 HETNAM TP1 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE FORMUL TP1 C12 H18 N4 O5 RESIDUE TP2 41 CONECT S1 2 C2 HS1 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 4 C2 N4 HC31 HC32 CONECT N4 3 C3 C5 HN41 CONECT C5 3 N4 C6 O21 CONECT C6 4 C5 N7 C20 HC61 CONECT N7 3 C6 S8 C18 CONECT S8 4 N7 C9 O16 O17 CONECT C9 3 S8 C10 C14 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H131 CONECT C14 3 C9 C13 H141 CONECT C15 4 C12 H151 H152 H153 CONECT O16 1 S8 CONECT O17 1 S8 CONECT C18 4 N7 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C6 C19 H201 H202 CONECT O21 1 C5 CONECT HS1 1 S1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HN41 1 N4 CONECT HC61 1 C6 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 END HET TP2 41 HETNAM TP2 N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL FORMUL TP2 C14 H20 N2 O3 S2 RESIDUE TP3 49 CONECT C1 4 C2 C5 HC11 HC12 CONECT C2 4 C1 N3 HC21 HC22 CONECT N3 3 C2 C4 S9 CONECT C4 4 N3 C5 C6 HC41 CONECT C5 4 C1 C4 HC51 HC52 CONECT C6 3 C4 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO81 CONECT S9 4 N3 C10 O11 O12 CONECT C10 3 S9 C13 C17 CONECT O11 1 S9 CONECT O12 1 S9 CONECT C13 3 C10 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H161 CONECT C17 3 C10 C16 H171 CONECT C18 3 C15 N19 O24 CONECT N19 3 C18 C20 H191 CONECT C20 4 N19 C21 C25 H201 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 O28 O29 CONECT O24 1 C18 CONECT C25 3 C20 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 H271 CONECT O28 2 C23 H281 CONECT O29 1 C23 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HO81 1 O8 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 N19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H271 1 O27 CONECT H281 1 O28 END HET TP3 49 HETSYN TP3 SP-722 HETNAM TP3 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE FORMUL TP3 C17 H20 N2 O9 S1 RESIDUE TP4 59 CONECT C1 4 C2 C5 HC11 HC12 CONECT C2 4 C1 N3 HC21 HC22 CONECT N3 3 C2 C4 S9 CONECT C4 4 N3 C5 C6 HC41 CONECT C5 4 C1 C4 HC51 HC52 CONECT C6 3 C4 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C30 HN81 CONECT S9 4 N3 C10 O11 O12 CONECT C10 3 S9 C13 C17 CONECT O11 1 S9 CONECT O12 1 S9 CONECT C13 3 C10 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H161 CONECT C17 3 C10 C16 H171 CONECT C18 3 C15 N19 O24 CONECT N19 3 C18 C20 H191 CONECT C20 4 N19 C21 C25 H201 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 O28 O29 CONECT O24 1 C18 CONECT C25 3 C20 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 H271 CONECT O28 2 C23 H281 CONECT O29 1 C23 CONECT C30 4 N8 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 3 C31 O33 O34 CONECT O33 2 C32 H331 CONECT O34 1 C32 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC41 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HN81 1 N8 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 N19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H271 1 O27 CONECT H281 1 O28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 O33 END HET TP4 59 HETSYN TP4 SP-876 HETNAM TP4 N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROL HETNAM 2 TP4 INYL]-3-AMINO-PROPANOIC ACID FORMUL TP4 C20 H25 N3 O10 S1 RESIDUE TP5 14 CONECT C4 3 S1 C1 HC4 CONECT S1 2 C4 C5 CONECT C5 3 S1 C3 HC5 CONECT C3 3 C5 C1 HC3 CONECT C1 3 C4 C3 C2 CONECT C2 3 C1 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 HN1 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC3 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET TP5 14 HETNAM TP5 THIOPHENE-3-CARBOXIMIDAMIDE FORMUL TP5 C5 H6 N2 S1 RESIDUE TP6 56 CONECT O2P 2 P H2P CONECT P 4 O2P O3P O1P O27 CONECT O3P 2 P H3P CONECT O1P 1 P CONECT O27 2 P C19 CONECT C19 4 O27 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C9 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O2 N3 CONECT O2 1 C4 CONECT N3 3 C4 C2 H3 CONECT C6 3 N5 O4 N7 CONECT O4 1 C6 CONECT N7 3 C6 C8 C10 CONECT C8 3 C9 N7 N1 CONECT N1 3 C8 C2 H1 CONECT C2 3 N3 N1 O1 CONECT O1 1 C2 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 HA CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HA 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET TP6 56 HETNAM TP6 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) HETNAM 2 TP6 1-PHOSPHATE FORMUL TP6 C15 H25 N4 O11 P1 RESIDUE TP7 45 CONECT N 3 CA C1 HN CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 P CB CONECT CB 4 O4P CA CG HB CONECT C 3 O OXT CA CONECT O 1 C CONECT OXT 2 C HXT CONECT CA 4 N CB C HA CONECT CG 4 CB HG1 HG2 HG3 CONECT O1 2 C1 HO1 CONECT C1 4 N O1 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 S7 H71 H72 CONECT S7 2 C7 HS7 CONECT HN 1 N CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HB 1 CB CONECT HXT 1 OXT CONECT HA 1 CA CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HS7 1 S7 END HET TP7 45 HETNAM TP7 PHOSPHORIC ACID N-(1-HYDROXY-7-MERCAPTO-HEPTYL)THREONIN HETNAM 2 TP7 E ESTER FORMUL TP7 C11 H24 N1 O7 P1 S1 RESIDUE TP8 56 CONECT C8 3 C2 C9 O8 CONECT C5 3 C4 C6 S1 CONECT C4 3 C5 N3 CM4 CONECT N3 3 C4 C2 C7, CONECT C2 3 C8 N3 S1 CONECT C6 4 C5 C7 H61 H62 CONECT O3C 1 PC CONECT PC 4 O3C O1C O2C O10 CONECT O1C 1 PC CONECT O2C 2 PC H2C CONECT O10 2 PC C10 CONECT C10 4 O10 C9 H101 H102 CONECT C9 3 C8 C10 H9 CONECT O8 2 C8 HO8 CONECT C7, 4 N3 C5, H7,1 H7,2 CONECT C5, 4 C7, C4, C6, H5, CONECT C4, 3 C5, N4, N3, CONECT N4, 2 C4, H4, CONECT N3, 2 C4, C2, CONECT C2, 3 N3, CM2 N1, CONECT CM2 4 C2, HM21 HM22 HM23 CONECT N1, 2 C2, C6, CONECT C6, 3 C5, N1, H6, CONECT CM4 4 C4 HM41 HM42 HM43 CONECT S1 2 C5 C2 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O3B O1B CONECT O2B 1 PB CONECT O3B 1 PB CONECT O1B 2 PB H1B CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2C 1 O2C CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1B 1 O1B CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H7,1 1 C7, CONECT H7,2 1 C7, CONECT H5, 1 C5, CONECT H6, 1 C6, CONECT H4, 1 N4, CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 END HET TP8 56 HETSYN TP8 PUTATIVE ENOL(ATE)-THDP REACTION INTERMEDIATE HETNAM TP8 5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-[(1 HETNAM 2 TP8 Z)-1-HYDROXY-3-(PHOSPHONOOXY)PROP-1-EN-1-YL]-3-{[(4Z)-4 HETNAM 3 TP8 -IMINO-2-METHYL-4,5-DIHYDROPYRIMIDIN-5-YL]METHYL}-4-MET HETNAM 4 TP8 HYL-1,3-THIAZOL-3-IUM FORMUL TP8 C15 H21 N4 O12 P3 S1 2- RESIDUE TP9 43 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C4 HN3 CONECT S1 2 C5 HS1 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 1 PB CONECT H1B 1 O1B CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HS1 1 S1 CONECT HN3 1 N3 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H6' 1 C6' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET TP9 43 HETNAM TP9 (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}- HETNAM 2 TP9 3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE FORMUL TP9 C11 H18 N4 O7 P2 S1 2- RESIDUE TPA 22 CONECT C1 4 C2 C3 N H1 CONECT C2 4 C1 C3 C1' H2 CONECT C3 4 C1 C2 H31 H32 CONECT C1' 3 C2 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N 4 C1 HN1 HN2 HN3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N END HET TPA 22 HETNAM TPA TRANS-2-PHENYLCYCLOPROPYLAMINE FORMUL TPA C9 H12 N1 1+ RESIDUE TPB 44 CONECT C1 3 N7 C2 C6 CONECT N7 3 C1 C8 HN7 CONECT C2 3 C1 C21 C3 CONECT C21 4 C2 H211 H212 H213 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C41 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C61 CONECT C61 4 C6 H611 H612 H613 CONECT C8 3 N7 N1 C7 CONECT N1 2 C8 C9 CONECT C9 3 N1 N5 N3 CONECT N5 3 C9 C11 HN5 CONECT N3 2 C9 C10 CONECT C10 3 N3 C7 H10 CONECT C7 3 C8 C10 H7 CONECT C11 3 N5 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 2 C14 N6 CONECT N6 1 C17 CONECT C41 4 C4 H411 H412 H413 CONECT HN7 1 N7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT HN5 1 N5 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET TPB 44 HETNAM TPB 4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO] HETNAM 2 TPB -BENZONITRILE FORMUL TPB C20 H19 N5 RESIDUE TPC 34 CONECT S5' 2 C5' P CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C5' 4 S5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H1 CONECT O3' 2 C3' H3' CONECT P 4 S5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HO2P CONECT OP3 2 P HO3P CONECT H6 1 C6 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT HO2P 1 OP2 CONECT HO3P 1 OP3 END HET TPC 34 HETNAM TPC 5'-THIO-2'-DEOXY-CYTOSINE PHOSPHONIC ACID FORMUL TPC C9 H14 N3 O6 P1 S1 RESIDUE TPD 29 CONECT C3 3 S1 C4 S2 CONECT C9 4 C10 N8 H91 H92 CONECT C10 3 C9 C11 S14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 S14 H13 CONECT O1A 1 S1 CONECT O2A 1 S1 CONECT N21 3 S1 HNL1 HNL2 CONECT S1 4 C3 O1A O2A N21 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S2 S7 CONECT S2 2 C3 C6 CONECT S7 4 C6 O3B O4B N8 CONECT O3B 1 S7 CONECT O4B 1 S7 CONECT N8 3 C9 S7 HN8 CONECT S14 2 C10 C13 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HNL1 1 N21 CONECT HNL2 1 N21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 END HET TPD 29 HETNAM TPD N-(2-THIENYLMETHYL)-2,5-THIOPHENEDISULFONAMIDE FORMUL TPD C9 H10 N2 O4 S4 RESIDUE TPE 56 CONECT C1B 3 C2B C6B O3B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HPA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HPB2 CONECT O3B 2 C1B PB CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' CR CONECT CR 3 O3' OR CHR CONECT OR 1 CR CONECT CHR 4 CR HHR3 HHR2 HHR1 CONECT C2' 4 C3' C1' H2'2 H2'1 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M3 H5M2 H5M1 CONECT C6 3 N1 C5 H6 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HPA2 1 O2A CONECT HPB2 1 O2B CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HHR3 1 CHR CONECT HHR2 1 CHR CONECT HHR1 1 CHR CONECT H2'2 1 C2' CONECT H2'1 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5M3 1 C5M CONECT H5M2 1 C5M CONECT H5M1 1 C5M CONECT H6 1 C6 END HET TPE 56 HETNAM TPE 3'-O-ACETYLTHYMIDINE-(5' DIPHOSPHATE PHENYL ESTER) FORMUL TPE C18 H22 N2 O12 P2 RESIDUE TPF 34 CONECT O 2 C1 HO CONECT C1 4 O C2 C5 C8 CONECT C2 4 C1 N1 HC21 HC22 CONECT C5 4 C1 N4 HC51 HC52 CONECT C8 3 C1 C9 C13 CONECT N1 3 C2 C3 N3 CONECT C3 3 N1 N2 HC3 CONECT N3 2 N1 C4 CONECT N2 2 C3 C4 CONECT C4 3 N3 N2 HC4 CONECT N4 3 C5 C6 N6 CONECT C6 3 N4 N5 HC6 CONECT N6 2 N4 C7 CONECT N5 2 C6 C7 CONECT C7 3 N6 N5 HC7 CONECT C9 3 C8 C10 HC9 CONECT C13 3 C8 C12 F2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 F1 C12 CONECT F1 1 C11 CONECT C12 3 C13 C11 H12 CONECT F2 1 C13 CONECT HO 1 O CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 END HET TPF 34 HETSYN TPF FLUCONAZOLE; ALPHA-(2,4-DIFLUOROPHENYL)-ALPHA-(1H-1,2,4 HETSYN 2 TPF -TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL; ELAZ HETSYN 3 TPF OR; TRIFLUCAN; BIOZOLENE HETNAM TPF 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PRO HETNAM 2 TPF PAN-2-OL FORMUL TPF C13 H12 F2 N6 O1 RESIDUE TPG 89 CONECT OBB 1 CBF CONECT CBF 3 OBB NBE CBG CONECT NBE 3 CBF CBM HBE CONECT CBM 3 NBE NBV NBN CONECT NBV 3 CBM CBZ CBW CONECT CBZ 4 NBV HBZ1 HBZ2 HBZ3 CONECT CBW 4 NBV HBW1 HBW2 HBW3 CONECT NBN 2 CBM CBO CONECT CBO 3 NBN CBG NBP CONECT CBG 3 CBF CBO NBH CONECT NBH 3 CBG CBC CBI CONECT CBC 4 NBH HBC1 HBC2 HBC3 CONECT CBI 4 NBH NBP HBI1 HBI2 CONECT NBP 3 CBO CBI CBQ CONECT CBQ 4 NBP OBR CBX HBQ CONECT OBR 2 CBQ CBS CONECT CBX 4 CBQ OCA CBY HBX CONECT OCA 2 CBX HCA CONECT CBY 4 CBX OCB CBS HBY CONECT OCB 2 CBY HCB CONECT CBS 4 OBR CBY CBT HBS CONECT CBT 4 CBS OBU HBT1 HBT2 CONECT OBU 2 CBT PBK CONECT PBK 4 OBU OBL OBJ OBD CONECT OBL 1 PBK CONECT OBJ 2 PBK HBJ CONECT OBD 2 PBK PAZ CONECT PAZ 4 OBD OBA OAY OAX CONECT OBA 1 PAZ CONECT OAY 2 PAZ HAY CONECT OAX 2 PAZ PAT CONECT PAT 4 OAX OAU OAS O5' CONECT OAU 1 PAT CONECT OAS 2 PAT HAS CONECT O5' 2 PAT C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HBE 1 NBE CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBZ3 1 CBZ CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBW3 1 CBW CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBQ 1 CBQ CONECT HBX 1 CBX CONECT HCA 1 OCA CONECT HBY 1 CBY CONECT HCB 1 OCB CONECT HBS 1 CBS CONECT HBT1 1 CBT CONECT HBT2 1 CBT CONECT HBJ 1 OBJ CONECT HAY 1 OAY CONECT HAS 1 OAS CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET TPG 89 HETNAM TPG 2,2,7-TRIMETHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE FORMUL TPG C23 H35 N10 O18 P3 RESIDUE TPH 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA O1 O2 HC CONECT O1 2 C HO1 CONECT O2 2 C HO2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET TPH 25 HETNAM TPH 2-AMINO-3-PHENYL-PROPANE-1,1-DIOL GROUP FORMUL TPH C9 H13 N1 O2 RESIDUE TPI 46 CONECT P 4 O1 O2 O3 C1 CONECT O1 2 P HO11 CONECT O2 2 P HO21 CONECT O3 1 P CONECT C1 4 P F1 F2 C3 CONECT F1 1 C1 CONECT F2 1 C1 CONECT C2 3 C3 C10 H21 CONECT C3 3 C1 C2 C4 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C11 H51 CONECT C6 3 C7 C11 H61 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 H91 CONECT C10 3 C2 C9 C11 CONECT C11 3 C5 C6 C10 CONECT C12 3 C7 O4 N1 CONECT O4 1 C12 CONECT N1 3 C12 C13 HN11 CONECT C13 4 N1 C14 C15 H131 CONECT C14 3 C13 N2 O5 CONECT N2 3 C14 HN21 HN22 CONECT O5 1 C14 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 O6 O7 CONECT O6 1 C17 CONECT O7 2 C17 HO71 CONECT HO11 1 O1 CONECT HO21 1 O2 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H81 1 C8 CONECT H91 1 C9 CONECT HN11 1 N1 CONECT H131 1 C13 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO71 1 O7 END HET TPI 46 HETNAM TPI 4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALE HETNAM 2 TPI NE-2-CARBONYL]-AMINO}-BUTYRIC ACID FORMUL TPI C17 H17 F2 N2 O7 P1 RESIDUE TPJ 29 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C CB N HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG C16 N HD2 CONECT C16 4 CD C17 C18 C19 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT N 3 CA CD H CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N END HET TPJ 29 HETNAM TPJ (5R)-5-tert-butyl-L-proline FORMUL TPJ C9 H17 N1 O2 RESIDUE TPK 22 CONECT C 4 O C3 CA H1 CONECT O 2 C HO CONECT C3 4 C O4 H3 H3A CONECT O4 2 C3 HO4 CONECT CA 4 C CB N HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG N HD2 HD3 CONECT N 3 CA CD H CONECT H1 1 C CONECT HO 1 O CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H 1 N END HET TPK 22 HETNAM TPK (1R)-1-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol FORMUL TPK C6 H13 N1 O2 RESIDUE TPL 28 CONECT N 3 CA H H2 CONECT CA 4 N CB1 C HA CONECT CB1 4 CA CG HB1 HB2 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE1 3 CD1 CE2 HE1 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ3 CZ2 HH2 CONECT C 4 CA OXT HC1 HC2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB1 CONECT HB2 1 CB1 CONECT HD1 1 CD1 CONECT HE3 1 CE3 CONECT HE1 1 NE1 CONECT HZ3 1 CZ3 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HC1 1 C CONECT HC2 1 C CONECT HXT 1 OXT END HET TPL 28 HETSYN TPL 2-AMINO-3-(1H-INDOL-3-YL)-PROPAN-1-OL HETNAM TPL TRYPTOPHANOL FORMUL TPL C11 H14 N2 O1 RESIDUE TPM 33 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 HC21 CONECT C3 3 C2 C4 HC31 CONECT C5 3 C6 C4 HC51 CONECT C6 3 C1 C5 HC61 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 N2 HC71 HC72 CONECT N1 3 C1 HN11 HN12 CONECT N2 3 C7 C8 HN21 CONECT C8 3 N2 N3 C9 CONECT N3 3 C8 C12 HN31 CONECT C9 4 C8 C10 HC91 HC92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 N3 C11 H121 H122 CONECT HC21 1 C2 CONECT HC31 1 C3 CONECT HC51 1 C5 CONECT HC61 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN31 1 N3 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 END HET TPM 33 HETNAM TPM 2-(4-AMINOBENZYLAMINO)-3,4,5,6-TETRAHYDROPYRIDINIUM FORMUL TPM C12 H18 N3 1+ RESIDUE TPN 37 CONECT C8' 4 C7' N1 H8'1 H8'2 CONECT C7' 3 C8' O7' N4' CONECT O7' 1 C7' CONECT C5' 4 C' N4' H5'1 H5'2 CONECT C' 3 C5' O1' OXT CONECT O1' 1 C' CONECT OXT 2 C' HXT CONECT N4' 3 C7' C5' C3' CONECT C3' 4 N4' C2' H3'1 H3'2 CONECT C2' 4 C3' N1' H2'1 H2'2 CONECT N1' 4 C2' H1'1 H1'2 H1'3 CONECT N1 3 C8' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 HM51 HM52 HM53 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HXT 1 OXT CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'1 1 N1' CONECT H1'2 1 N1' CONECT H1'3 1 N1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M END HET TPN 37 HETNAM TPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE FORMUL TPN C11 H17 N4 O5 1+ RESIDUE TPO 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB P CONECT P 4 OG1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HXT 1 OXT END HET TPO 22 HETSYN TPO PHOSPHONOTHREONINE HETNAM TPO PHOSPHOTHREONINE FORMUL TPO C4 H10 N1 O6 P1 RESIDUE TPP 45 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' HN41 HN42 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 PA CONECT PA 4 O7 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN41 1 N4' CONECT HN42 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H2 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET TPP 45 HETNAM TPP THIAMINE DIPHOSPHATE FORMUL TPP C12 H19 N4 O7 P2 S1 1+ RESIDUE TPQ 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA C1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 CB C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 O5 C6 CONECT O5 1 C5 CONECT C6 3 C1 C5 H6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H6 1 C6 END HET TPQ 24 HETSYN TPQ 5-(2-CARBOXY-2-AMINOETHYL)-4-HYDROXY-1,2-BENZOQUINONE; HETSYN 2 TPQ 2,4,5-TRIHYDROXYPHENYLALANINE QUINONE; TOPA QUINONE HETNAM TPQ 5-(2-CARBOXY-2-AMINOETHYL)-2-HYDROXY-1,4-BENZOQUINONE FORMUL TPQ C9 H9 N1 O5 RESIDUE TPR 33 CONECT C1 3 C2 C6 HC1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C1 C5 HC6 CONECT C7 4 C2 HC71 HC72 HC73 CONECT S8 4 C5 O9 O10 N CONECT O9 1 S8 CONECT O10 1 S8 CONECT N 3 S8 CD CA CONECT CD 4 N CG HCD1 HCD2 CONECT CG 4 CD CB HCG1 HCG2 CONECT CB 4 CG CA HCB1 HCB2 CONECT CA 4 N CB C HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HC1 1 C1 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HCD1 1 CD CONECT HCD2 1 CD CONECT HCG1 1 CG CONECT HCG2 1 CG CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCA 1 CA CONECT HXT 1 OXT END HET TPR 33 HETNAM TPR TOSYL-D-PROLINE FORMUL TPR C12 H15 N1 O4 S1 RESIDUE TPS 40 CONECT CM2 4 C2A HM21 HM22 HM23 CONECT N3 3 C2 C4 C7A CONECT C2 3 N3 S1 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 P1 CONECT N1A 2 C2A C6A CONECT C2A 3 CM2 N1A N3A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A N4A C5A CONECT N4A 3 C4A H41N H42N CONECT C5A 3 C4A C6A C7A CONECT C6A 3 N1A C5A H6A CONECT C7A 4 N3 C5A H7A1 H7A2 CONECT P1 4 O7 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H2 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H41N 1 N4A CONECT H42N 1 N4A CONECT H6A 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT HO2 1 O2 CONECT HO3 1 O3 END HET TPS 40 HETNAM TPS THIAMIN PHOSPHATE FORMUL TPS C12 H18 N4 O4 P1 S1 1+ RESIDUE TPT 31 CONECT PT1 4 N1 N2 N3 CL1 CONECT N1 3 PT1 C1 C5 CONECT N2 3 PT1 C6 C10 CONECT N3 3 PT1 C11 C15 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N1 C4 C6 CONECT C6 3 N2 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 N2 C9 C11 CONECT C11 3 N3 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N3 C14 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT CL1 1 PT1 END HET TPT 31 HETNAM TPT 2,2':6',2''-TERPYRIDINE PLATINUM(II) Chloride FORMUL TPT C15 H11 Cl1 N3 Pt1 1+ RESIDUE TPU 44 CONECT O23 2 P2 H23 CONECT P2 4 O23 O22 O21 O11 CONECT O22 2 P2 H22 CONECT O21 1 P2 CONECT O11 2 P2 P1 CONECT P1 4 O11 O12 O13 O5G CONECT O12 2 P1 H12 CONECT O13 1 P1 CONECT O5G 2 P1 C5B CONECT C5B 4 O5G C5A H5B1 H5B2 CONECT C5A 4 C5B C5 H5A1 H5A2 CONECT C5 3 C5A C4 N1 CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT N1 2 C5 N2 CONECT N2 2 N1 N3 CONECT N3 3 C4 N2 C35 CONECT C35 4 N3 C5' H351 H352 CONECT C5' 3 C35 C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 CONECT H23 1 O23 CONECT H22 1 O22 CONECT H12 1 O12 CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H351 1 C35 CONECT H352 1 C35 CONECT H6' 1 C6' CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET TPU 44 HETNAM TPU 2-{1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-METHYL- HETNAM 2 TPU 1H-1,2,3-TRIAZOL-4-YL}ETHYL TRIHYDROGEN DIPHOSPHATE FORMUL TPU C11 H18 N6 O7 P2 RESIDUE TPV 75 CONECT O1 2 C2 C6 CONECT C2 3 O1 C3 O7 CONECT C3 3 C2 C4 C20 CONECT C4 3 C3 C5 O8 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 O1 C5 C9 C12 CONECT O7 1 C2 CONECT O8 2 C4 HO81 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C6 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C20 4 C3 C21 C23 H201 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C23 3 C20 C24 C29 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 N28 C29 CONECT N28 3 C27 S30 H281 CONECT C29 3 C23 C27 H291 CONECT S30 4 N28 O31 O32 C33 CONECT O31 1 S30 CONECT O32 1 S30 CONECT C33 3 S30 N34 C38 CONECT N34 2 C33 C35 CONECT C35 3 N34 C36 H351 CONECT C36 3 C35 C37 C39 CONECT C37 3 C36 C38 H371 CONECT C38 3 C33 C37 H381 CONECT C39 4 C36 F40 F41 F42 CONECT F40 1 C39 CONECT F41 1 C39 CONECT F42 1 C39 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO81 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 N28 CONECT H291 1 C29 CONECT H351 1 C35 CONECT H371 1 C37 CONECT H381 1 C38 END HET TPV 75 HETSYN TPV TIPRANAVIR HETNAM TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL HETNAM 2 TPV -5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROM HETNAM 3 TPV ETHYL)-2-PYRIDINESULFONAMIDE FORMUL TPV C31 H33 F3 N2 O5 S1 RESIDUE TPW 45 CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT C35 4 C5' C3 H351 H352 CONECT C2 3 S1 C3 H2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 C5 C4A C3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 2 P1 H12 CONECT O13 1 P1 CONECT P2 4 O11 O21 O22 O23 CONECT O21 2 P2 H21 CONECT O22 1 P2 CONECT O23 2 P2 H23 CONECT N1' 2 C2' C6' CONECT C2' 3 C2A N1' N3' CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C35 C4' C6' CONECT C6' 3 N1' C5' H6' CONECT C3 3 C35 C2 C4 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H351 1 C35 CONECT H352 1 C35 CONECT H2 1 C2 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H12 1 O12 CONECT H21 1 O21 CONECT H23 1 O23 CONECT H6' 1 C6' CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET TPW 45 HETSYN TPW 3-DEAZA-THDP HETNAM TPW 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLT HETNAM 2 TPW HIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE FORMUL TPW C13 H19 N3 O7 P2 S1 RESIDUE TPX 40 CONECT C 3 CA O H CONECT CA 4 C CB CD HA CONECT CB 4 CA CC CK HB CONECT CC 3 CB OA OB CONECT CD 4 CA CE HD2 HD1 CONECT CE 4 CD HE3 HE2 HE1 CONECT O 1 C CONECT OA 2 CC HOA CONECT OB 1 CC CONECT CK 4 CB N HK2 HK1 CONECT N 3 CK S HN1 CONECT OC 1 S CONECT OD 1 S CONECT S 4 N OC OD CF CONECT CF 3 S CG1 CG2 CONECT CG1 3 CF CH1 HG1 CONECT CG2 3 CF CH2 HG2 CONECT CH1 3 CG1 CI HH1 CONECT CH2 3 CG2 CI HH2 CONECT CI 3 CH1 CH2 CJ CONECT CJ 4 CI HJ3 HJ2 HJ1 CONECT H 1 C CONECT HA 1 CA CONECT HB 1 CB CONECT HD2 1 CD CONECT HD1 1 CD CONECT HE3 1 CE CONECT HE2 1 CE CONECT HE1 1 CE CONECT HOA 1 OA CONECT HK2 1 CK CONECT HK1 1 CK CONECT HN1 1 N CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HH1 1 CH1 CONECT HH2 1 CH2 CONECT HJ3 1 CJ CONECT HJ2 1 CJ CONECT HJ1 1 CJ END HET TPX 40 HETNAM TPX (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}ME HETNAM 2 TPX THYL)PENTANOIC ACID FORMUL TPX C14 H19 N1 O5 S1 RESIDUE TPY 39 CONECT C 3 CA O H CONECT CA 4 C CB CD HA CONECT CB 4 CA CC CK HB CONECT CC 3 CB OA OB CONECT CD 4 CA CE HD2 HD1 CONECT CE 4 CD HE3 HE2 HE1 CONECT O 1 C CONECT OA 2 CC HOA CONECT OB 1 CC CONECT OC 1 S CONECT OD 1 S CONECT S 4 OC OD N CF CONECT N 3 S CK HN1 CONECT CK 4 CB N HK2 HK1 CONECT CF 3 S CG1 CG2 CONECT CG1 3 CF CH1 HG1 CONECT CG2 3 CF CH2 HG2 CONECT CH1 3 CG1 CI HH1 CONECT CH2 3 CG2 CI HH2 CONECT CI 3 CH1 CH2 NJ CONECT NJ 3 CI OE OF CONECT OE 1 NJ CONECT OF 1 NJ CONECT H 1 C CONECT HA 1 CA CONECT HB 1 CB CONECT HD2 1 CD CONECT HD1 1 CD CONECT HE3 1 CE CONECT HE2 1 CE CONECT HE1 1 CE CONECT HOA 1 OA CONECT HN1 1 N CONECT HK2 1 CK CONECT HK1 1 CK CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HH1 1 CH1 CONECT HH2 1 CH2 END HET TPY 39 HETNAM TPY (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}MET HETNAM 2 TPY HYL)PENTANOIC ACID FORMUL TPY C13 H16 N2 O7 S1 RESIDUE TPZ 37 CONECT C 3 O CA OXT CONECT N 3 C1 CA HN CONECT O 1 C CONECT P 4 O1P O2P O3P O4P CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 S5 H5 H5A CONECT S5 2 C5 HS5 CONECT CA 4 C N CB HA CONECT CB 4 CA CG O4P HB CONECT CG 4 CB HG HGA HGB CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O4P 2 P CB CONECT OXT 2 C HOXT CONECT HN 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HS5 1 S5 CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HGB 1 CG CONECT HO1P 1 O1P CONECT HO3P 1 O3P CONECT HOXT 1 OXT END HET TPZ 37 HETNAM TPZ O-phosphono-N-(5-sulfanylpentanoyl)-L-threonine FORMUL TPZ C9 H18 N1 O7 P1 S1 RESIDUE TQ1 33 CONECT C1 3 C2 C5 H1 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C2 3 C1 C3 H2 CONECT C19 3 C6 C18 H19 CONECT C5 3 C1 N4 H5 CONECT C6 3 C7 C19 C3 CONECT C9 3 C8 C18 C10 CONECT C18 3 C19 C9 N17 CONECT C3 3 C2 C6 N4 CONECT C11 3 C10 C12 H11 CONECT C10 3 C9 C11 C20 CONECT C12 3 C11 N13 N17 CONECT C15 3 N14 N17 O16 CONECT C20 4 C10 O21 H201 H202 CONECT N13 2 C12 N14 CONECT N4 3 C5 C3 H4 CONECT N14 3 C15 N13 H14 CONECT N17 3 C18 C12 C15 CONECT O16 1 C15 CONECT O21 2 C20 H21 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H4 1 N4 CONECT H11 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H14 1 N14 CONECT H21 1 O21 END HET TQ1 33 HETNAM TQ1 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO HETNAM 2 TQ1 [4,3-A]QUINOLIN-1-ONE FORMUL TQ1 C15 H12 N4 O2 RESIDUE TQ2 55 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 N07 CONECT C03 3 C02 C04 C10 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N07 2 C02 C08 CONECT C08 3 N07 C09 C11 CONECT C09 3 C08 C10 C13 CONECT C10 3 C03 C09 C12 CONECT C11 4 C08 H11 H11A H11B CONECT C12 3 C10 C15 C19 CONECT C13 4 C09 O14 C26 H13 CONECT O14 2 C13 C22 CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 C21 CONECT C19 3 C12 C18 H19 CONECT C20 4 C17 H20 H20A H20B CONECT C21 4 C18 H21 H21A H21B CONECT C22 4 O14 C23 C24 C25 CONECT C23 4 C22 H23 H23A H23B CONECT C24 4 C22 H24 H24A H24B CONECT C25 4 C22 H25 H25A H25B CONECT C26 3 C13 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 HO28 CONECT H01 1 C01 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HO28 1 O28 END HET TQ2 55 HETNAM TQ2 (2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinoli HETNAM 2 TQ2 n-3-yl]ethanoic acid FORMUL TQ2 C24 H27 N1 O3 RESIDUE TQ3 31 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 HN71 HN72 CONECT C8 3 C1 C9 HC8 CONECT C9 3 C8 C12 HC9 CONECT C12 3 C9 C13 H12 CONECT C13 3 C2 C12 S20 CONECT N14 3 C5 H141 H142 CONECT S20 2 C13 C22 CONECT C22 3 S20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET TQ3 31 HETNAM TQ3 5-PHENYLSULFANYL-2,4-QUINAZOLINEDIAMINE FORMUL TQ3 C14 H12 N4 S1 RESIDUE TQ4 34 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 HN71 HN72 CONECT C8 3 C1 C9 HC8 CONECT C9 3 C8 C12 HC9 CONECT C12 3 C9 C13 H12 CONECT C13 3 C2 C12 S20 CONECT N14 3 C5 H141 H142 CONECT S20 2 C13 C22 CONECT C22 3 S20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C32 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C32 4 C25 H321 H322 H323 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET TQ4 34 HETNAM TQ4 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE FORMUL TQ4 C15 H14 N4 S1 RESIDUE TQ5 43 CONECT C1 3 C2 N6 C8 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 N4 N7 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N14 CONECT N6 2 C1 C5 CONECT N7 3 C3 HN71 HN72 CONECT C8 3 C1 C9 HC8 CONECT C9 3 C8 C12 HC9 CONECT C12 3 C9 C13 H12 CONECT C13 3 C2 C12 S20 CONECT N14 3 C5 H141 H142 CONECT S20 2 C13 C22 CONECT C22 3 S20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C32 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C32 4 C25 C33 C37 C41 CONECT C33 4 C32 H331 H332 H333 CONECT C37 4 C32 H371 H372 H373 CONECT C41 4 C32 H411 H412 H413 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET TQ5 43 HETNAM TQ5 5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE FORMUL TQ5 C18 H20 N4 S1 RESIDUE TQ6 44 CONECT C1 3 N2 C7 N12 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 N11 CONECT N4 2 C3 C8 CONECT C5 3 C6 C10 HC5 CONECT C6 3 C5 C7 S21 CONECT C7 3 C1 C6 C8 CONECT C8 3 N4 C7 C9 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C5 C9 H10 CONECT N11 3 C3 H111 H112 CONECT N12 3 C1 H121 H122 CONECT S21 2 C6 C22 CONECT C22 3 S21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N34 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C32 4 C33 O37 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 3 C25 C33 C35 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 O37 H361 H362 CONECT O37 2 C32 C36 CONECT HC5 1 C5 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 END HET TQ6 44 HETNAM TQ6 5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAM HETNAM 2 TQ6 INE FORMUL TQ6 C18 H19 N5 O1 S1 RESIDUE TQ8 41 CONECT C1 4 N2 C3 C4 H1 CONECT N2 3 C1 S12 H2 CONECT C3 4 C1 C6 H31C H32C CONECT C4 3 C1 O5 C22 CONECT O5 1 C4 CONECT C6 3 C3 C7 C8 CONECT C7 3 C6 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C9 C10 H11 CONECT S12 4 N2 O13 O14 C18 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C15 3 C16 C20 C21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 S12 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 C15 H211 H212 H213 CONECT C22 4 C4 CL H221 H222 CONECT CL 1 C22 CONECT H1 1 C1 CONECT H2 1 N2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 C17 CONECT H19 1 C19 END HET TQ8 41 HETSYN TQ8 CAS329306 HETNAM TQ8 N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-be HETNAM 2 TQ8 nzenesulfonamide FORMUL TQ8 C17 H18 Cl1 N1 O3 S1 RESIDUE TQ9 16 CONECT C91 4 C92 CL H911 H912 CONECT C92 3 C91 C2 O4 CONECT C2 4 C92 C5 H21C H22C CONECT O4 1 C92 CONECT C5 4 C2 C7 H51C H52C CONECT C7 3 C5 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 H9 CONECT CL 1 C91 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H9 1 O9 END HET TQ9 16 HETNAM TQ9 5-CHLORO-4-OXOPENTANOIC ACID FORMUL TQ9 C5 H7 Cl1 O3 RESIDUE TQD 56 CONECT C2D 4 N1' N2' N3' H2' CONECT C4D 3 C4A N3' N4' CONECT C4A 3 C4D C5D C8A CONECT C5D 4 C4A C6D H5'1 H5'2 CONECT C6D 4 C5D C7' C8' H6' CONECT C7' 4 C6D C8 H7'1 H7'2 CONECT C8 4 C7' C8A H81 H82 CONECT C8A 3 C4A C8 N1' CONECT C8' 4 C6D N9' H8'1 H8'2 CONECT C1' 3 C2' C6' N9' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' O3' CONECT C3B 4 O3' H3B1 H3B2 H3B3 CONECT C4' 3 C3' C5' O4' CONECT C4B 4 O4' H4B1 H4B2 H4B3 CONECT C5' 3 C4' C6' O5' CONECT C5B 4 O5' H5B1 H5B2 H5B3 CONECT C6' 3 C1' C5' H6'1 CONECT N1' 3 C2D C8A H1D CONECT N2' 3 C2D H2A1 H2A2 CONECT N3' 2 C2D C4D CONECT N4' 3 C4D H4'1 H4'2 CONECT N9' 3 C8' C1' C9' CONECT O3' 2 C3' C3B CONECT O4' 2 C4' C4B CONECT O5' 2 C5' C5B CONECT C9' 4 N9' H9'1 H9'2 H9'3 CONECT H2' 1 C2D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H6' 1 C6D CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H81 1 C8 CONECT H82 1 C8 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H2'1 1 C2' CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3B3 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4B3 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H6'1 1 C6' CONECT H1D 1 N1' CONECT H2A1 1 N2' CONECT H2A2 1 N2' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H9'3 1 C9' END HET TQD 56 HETNAM TQD (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl} HETNAM 2 TQD -1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine FORMUL TQD C19 H29 N5 O3 RESIDUE TQI 43 CONECT N 3 CA S1 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT S1 4 N C7 O14 O15 CONECT C2 3 C3 C8 C16 CONECT C3 4 C2 F20 F21 F22 CONECT C7 3 S1 C8 C19 CONECT C8 3 C2 C7 H8 CONECT O14 1 S1 CONECT O15 1 S1 CONECT C16 3 C2 C23 CL CONECT C19 3 C7 C23 H19 CONECT F20 1 C3 CONECT F21 1 C3 CONECT F22 1 C3 CONECT C23 3 C16 C19 H23 CONECT CL 1 C16 CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H23 1 C23 CONECT HXT 1 OXT END HET TQI 43 HETNAM TQI N-{[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]SULFONYL}-L-TRYP HETNAM 2 TQI TOPHAN FORMUL TQI C18 H14 Cl1 F3 N2 O4 S1 RESIDUE TQJ 56 CONECT N1 3 S2 C3 C4 CONECT S2 4 N1 C5 O6 O7 CONECT C3 4 N1 C8 H3 H3A CONECT C4 4 N1 C9 H4 H4A CONECT C5 4 S2 C10 H5 H5A CONECT O6 1 S2 CONECT O7 1 S2 CONECT C8 4 C3 N11 H8 H8A CONECT C9 4 C4 N11 H9 H9A CONECT C10 4 C5 C12 N13 H10 CONECT N11 3 C8 C9 C14 CONECT C12 4 C10 C15 H12 H12A CONECT N13 3 C10 C16 O17 CONECT C14 3 N11 C18 N19 CONECT C15 4 C12 C20 H15 H15A CONECT C16 3 N13 O21 H16 CONECT O17 2 N13 HO17 CONECT C18 3 C14 C22 H18 CONECT N19 2 C14 C23 CONECT C20 4 C15 C24 H20 H20A CONECT O21 1 C16 CONECT C22 3 C18 C25 H22 CONECT C23 3 N19 C25 H23 CONECT C24 3 C20 N26 N27 CONECT C25 3 C22 C23 BR28 CONECT N26 2 C24 C29 CONECT N27 2 C24 C30 CONECT BR28 1 C25 CONECT C29 3 N26 C31 H29 CONECT C30 3 N27 C31 H30 CONECT C31 3 C29 C30 H31 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET TQJ 56 HETNAM TQJ N-[(2S)-1-[4-(5-BROMOPYRIDIN-2-YL)PIPERAZIN-1-YL]SULFON HETNAM 2 TQJ YL-5-PYRIMIDIN-2-YL-PENTAN-2-YL]-N-HYDROXY-METHANAMIDE FORMUL TQJ C19 H25 Br1 N6 O4 S1 RESIDUE TQP 85 CONECT O2P 2 P HO2P CONECT P 4 O2P O3P O1P O4P CONECT O3P 2 P HO3P CONECT O1P 1 P CONECT O4P 2 P C5' CONECT C5' 4 O4P C5P H5' H5'A CONECT C5P 3 C5' C4P C6P CONECT C4P 3 C5P C4' C3P CONECT C4' 3 C4P N3Q H4' CONECT C3P 3 C4P O3' C2P CONECT O3' 2 C3P HO3' CONECT C2P 3 C3P C2' N1P CONECT C2' 4 C2P H2' H2'A H2'B CONECT N1P 2 C2P C6P CONECT C6P 3 C5P N1P H6P CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2H H1' CONECT O4' 2 C1' C4H CONECT C2H 4 C1' C3' H2H H2AA CONECT C3' 4 C2H O3H C4H H3' CONECT O3H 2 C3' HO3A CONECT C4H 4 O4' C3' C5H H4'A CONECT C5H 4 C4H O5' H5H H5AA CONECT O5' 2 C5H PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB C1Q CONECT O4Q 2 C4Q HO4Q CONECT C4Q 4 O4Q C5Q C3Q H4Q CONECT C5Q 4 C4Q O5Q C6Q H5Q CONECT O5Q 2 C5Q C1Q CONECT C6Q 4 C5Q H6Q H6QA H6QB CONECT C3Q 4 C4Q N3Q C2Q H3Q CONECT N3Q 2 C4' C3Q CONECT C2Q 4 C3Q O2Q C1Q H2Q CONECT O2Q 2 C2Q HO2Q CONECT C1Q 4 O3B O5Q C2Q H1Q CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H2'B 1 C2' CONECT H6P 1 C6P CONECT HN3 1 N3 CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2H 1 C2H CONECT H2AA 1 C2H CONECT H3' 1 C3' CONECT HO3A 1 O3H CONECT H4'A 1 C4H CONECT H5H 1 C5H CONECT H5AA 1 C5H CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HO4Q 1 O4Q CONECT H4Q 1 C4Q CONECT H5Q 1 C5Q CONECT H6Q 1 C6Q CONECT H6QA 1 C6Q CONECT H6QB 1 C6Q CONECT H3Q 1 C3Q CONECT H2Q 1 C2Q CONECT HO2Q 1 O2Q CONECT H1Q 1 C1Q END HET TQP 85 HETNAM TQP (2R,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(1E)-{3-hydroxy-2-me HETNAM 2 TQP thyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]a HETNAM 3 TQP mino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hy HETNAM 4 TQP droxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)- HETNAM 5 TQP yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate FORMUL TQP C24 H35 N4 O19 P3 RESIDUE TQQ 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 O2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 N2 CONECT O2 1 CZ2 CONECT N2 2 CH2 HN2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HN2 1 N2 END HET TQQ 28 HETSYN TQQ 3-[(6E)-6-IMINO-7-OXO-6,7-DIHYDRO-1H-INDOL-3-YL]-L-ALAN HETSYN 2 TQQ INE HETNAM TQQ (S)-2-AMINO-3-(6,7-DIHYDRO-6-IMINO-7-OXO-1H-INDOL-3-YL) HETNAM 2 TQQ PROPANOIC ACID FORMUL TQQ C11 H11 N3 O3 RESIDUE TQT 55 CONECT C2' 4 N1' N2' N3' H2' CONECT C4' 4 C4B N3' N4' H4' CONECT C4B 4 C4' C8B C5' H4B CONECT C6' 4 C7' C9' C5' H6' CONECT C7' 4 C6' C8' H7'1 H7'2 CONECT C8B 4 C4B N1' C8' H8' CONECT C9' 4 C6' N'0 H9'1 H9'2 CONECT C'0 4 C'7 N'0 H'01 H'02 CONECT C'1 4 C'2 C'6 N'0 H'1 CONECT C'2 4 C'1 C'3 H'21 H'22 CONECT C'3 4 C'2 C'4 H'31 H'32 CONECT C'4 4 C'3 C'5 H'41 H'42 CONECT C'5 4 C'4 C'6 H'51 H'52 CONECT C'6 4 C'1 C'5 C'7 H'6 CONECT C'7 4 C'0 C'6 H'71 H'72 CONECT N1' 3 C2' C8B H1' CONECT N2' 3 C2' H2'1 H2'2 CONECT N3' 3 C2' C4' H3' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 4 C4B C6' H5'1 H5'2 CONECT C8' 4 C7' C8B H8'1 H8'2 CONECT N'0 3 C9' C'0 C'1 CONECT H2' 1 C2' CONECT H4' 1 C4' CONECT H4B 1 C4B CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H8' 1 C8B CONECT H9'1 1 C9' CONECT H9'2 1 C9' CONECT H'01 1 C'0 CONECT H'02 1 C'0 CONECT H'1 1 C'1 CONECT H'21 1 C'2 CONECT H'22 1 C'2 CONECT H'31 1 C'3 CONECT H'32 1 C'3 CONECT H'41 1 C'4 CONECT H'42 1 C'4 CONECT H'51 1 C'5 CONECT H'52 1 C'5 CONECT H'6 1 C'6 CONECT H'71 1 C'7 CONECT H'72 1 C'7 CONECT H1' 1 N1' CONECT H2'1 1 N2' CONECT H2'2 1 N2' CONECT H3' 1 N3' CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H8'1 1 C8' CONECT H8'2 1 C8' END HET TQT 55 HETNAM TQT 6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2 HETNAM 2 TQT ,4-DIAMINE FORMUL TQT C17 H33 N5 RESIDUE TQU 25 CONECT CAO 3 CAH CAN CAM CONECT CAH 3 CAO CAL H1 CONECT CAL 3 CAH NAA CAD CONECT NAA 3 CAL H2 H3 CONECT CAD 3 CAL CAF H4 CONECT CAF 3 CAD CAN H5 CONECT CAN 3 CAO CAF NAJ CONECT NAJ 2 CAN CAB CONECT CAB 3 NAJ CAC H6 CONECT CAC 3 CAB CAM H7 CONECT CAM 3 CAO CAC NAP CONECT NAP 3 CAM CAG NAK CONECT CAG 3 NAP NAI H8 CONECT NAI 2 CAG CAE CONECT CAE 3 NAI NAK H9 CONECT NAK 2 NAP CAE CONECT H1 1 CAH CONECT H2 1 NAA CONECT H3 1 NAA CONECT H4 1 CAD CONECT H5 1 CAF CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 CAG CONECT H9 1 CAE END HET TQU 25 HETNAM TQU 4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine FORMUL TQU C11 H9 N5 RESIDUE TQV 35 CONECT P 4 O1P O2P O3P O4P CONECT C1 3 C2 O2P C6 CONECT C2 3 C1 C3 H2 CONECT O1P 2 P C8 CONECT C3 3 C2 C4 H3 CONECT O2P 2 P C1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 O1P C9 H8 H8A CONECT C9 3 C8 C10 C14 CONECT O3P 1 P CONECT O4P 2 P H4P CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 O15 CONECT O15 2 C14 HO15 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO15 1 O15 CONECT H4P 1 O4P END HET TQV 35 HETNAM TQV O-CRESYL-SALIGENIN PHOSPHATE FORMUL TQV C14 H15 O5 P1 RESIDUE TQX 60 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 N07 CONECT C03 3 C02 C04 C10 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N07 2 C02 C08 CONECT C08 3 N07 C09 C11 CONECT C09 3 C08 C10 C13 CONECT C10 3 C03 C09 C12 CONECT C11 4 C08 H11 H11A H11B CONECT C12 3 C10 C15 C19 CONECT C13 4 C09 O14 C30 H13 CONECT O14 2 C13 C25 CONECT C15 3 C12 C16 H15 CONECT C16 3 C15 C17 F29 CONECT C17 3 C16 C18 O20 CONECT C18 3 C17 C19 C23 CONECT C19 3 C12 C18 C24 CONECT O20 2 C17 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C18 C22 H23 H23A CONECT C24 4 C19 H24 H24A H24B CONECT C25 4 O14 C26 C27 C28 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 C25 H28 H28A H28B CONECT F29 1 C16 CONECT C30 3 C13 O31 O32 CONECT O31 2 C30 HO31 CONECT O32 1 C30 CONECT H01 1 C01 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO31 1 O31 END HET TQX 60 HETNAM TQX (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-ch HETNAM 2 TQX romen-6-yl)-2-methylquinolin-3-yl]ethanoic acid FORMUL TQX C26 H28 F1 N1 O4 RESIDUE TQZ 18 CONECT S4 2 S3 H4 CONECT S3 2 S4 S2 CONECT S2 2 S3 S1 CONECT S1 2 S2 SG CONECT SG 2 S1 CB CONECT CB 4 SG CA HB2 HB3 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H4 1 S4 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET TQZ 18 HETNAM TQZ 2-AMINO-3-PENTASULFANYLPROPAN-1-OL FORMUL TQZ C3 H7 N1 O2 S5 RESIDUE TR0 56 CONECT CAA 4 CAW HAA1 HAA2 HAA3 CONECT CAW 3 CAA CAK NAQ CONECT CAK 3 CAW CAZ HAK CONECT NAQ 2 CAW OAT CONECT OAT 2 NAQ CAZ CONECT CAZ 3 CAK OAT CAM CONECT CAM 4 CAZ CAU HAM1 HAM2 CONECT CAU 3 CAM OAB N CONECT OAB 1 CAU CONECT N 3 CAU CD2 CA CONECT CD2 4 N CG HD21 HD22 CONECT CG 4 CD2 OD1 CB HG CONECT OD1 2 CG HD1 CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 N CB C HA CONECT C 3 CA O NAR CONECT O 1 C CONECT NAR 3 C CAL HAR CONECT CAL 4 NAR CAX HAL1 HAL2 CONECT CA0 3 CAJ CAI HA0 CONECT CAX 3 CAL CAF CAE CONECT CAF 3 CAX CAH HAF CONECT CA1 3 CA2 CAI HA1 CONECT CAH 3 CAF CAY HAH CONECT CAE 3 CAX CAG HAE CONECT CA2 3 CA1 CBA HA2 CONECT CAG 3 CAE CAY HAG CONECT CAY 3 CAH CAG CBA CONECT CBA 3 CA2 CAY CAJ CONECT CAJ 3 CA0 CBA HAJ CONECT CAI 3 CA0 CA1 HAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HA 1 CA CONECT HG 1 CG CONECT HD1 1 OD1 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAR 1 NAR CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HA0 1 CA0 CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HA1 1 CA1 CONECT HA2 1 CA2 CONECT HAH 1 CAH CONECT HAG 1 CAG END HET TR0 56 HETNAM TR0 (4R)-N-(BIPHENYL-4-YLMETHYL)-4-HYDROXY-1-[(3-METHYLISOX HETNAM 2 TR0 AZOL-5-YL)ACETYL]-L-PROLINAMIDE FORMUL TR0 C24 H25 N3 O4 RESIDUE TR1 63 CONECT N 3 CA CM2 HN CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT C41 3 C42 C43 C52 CONECT C42 3 C41 C44 H42 CONECT C43 3 C41 C45 H43 CONECT C44 3 C42 C46 H44 CONECT C45 3 C43 C46 H45 CONECT C46 3 C44 C45 H46 CONECT C47 3 C48 C49 CM2 CONECT C48 3 C47 C50 H48 CONECT C49 3 C47 C51 H49 CONECT C50 3 C48 C52 H50 CONECT C51 3 C49 C52 H51 CONECT C52 3 C41 C50 C51 CONECT CM2 4 N C47 HM21 HM22 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HSG CONECT N2 3 C CA2 HN2 CONECT CA2 4 N2 C2 HA21 HA22 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 CB3 C3 HA3 CONECT CB3 4 CA3 CG1 CG2 HB3 CONECT CG1 4 CB3 HG11 HG12 HG13 CONECT CG2 4 CB3 HG21 HG22 HG23 CONECT C3 3 CA3 O3 OE CONECT O3 1 C3 CONECT OE 2 C3 CM3 CONECT CM3 4 OE HM31 HM32 HM33 CONECT HN 1 N CONECT HA 1 CA CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HSG 1 SG CONECT HN2 1 N2 CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET TR1 63 HETNAM TR1 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTAN HETNAM 2 TR1 OYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL EST HETNAM 3 TR1 ER FORMUL TR1 C24 H31 N3 O4 S1 RESIDUE TR2 15 CONECT C10 3 C02 C06 S09 CONECT O01 2 C02 HO01 CONECT C02 3 C10 O01 C03 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 N05 H04 CONECT N05 2 C04 C06 CONECT C06 3 C10 N05 C07 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 S09 H08 CONECT S09 2 C10 C08 CONECT HO01 1 O01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H08 1 C08 END HET TR2 15 HETNAM TR2 thieno[3,2-b]pyridin-7-ol FORMUL TR2 C7 H5 N1 O1 S1 RESIDUE TR3 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N27 CONECT N10 2 N11 C12 CONECT N11 3 C4 N10 C16 CONECT C12 3 C3 N10 S24 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT S24 2 C12 C25 CONECT C25 4 S24 H25 H25A H25B CONECT C26 3 N27 O28 C32 CONECT N27 3 C6 C26 HN27 CONECT O28 1 C26 CONECT C30 4 C31 N35 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C26 C31 C33 H32 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 N35 H34 H34A CONECT N35 3 C30 C34 HN35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN27 1 N27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN35 1 N35 END HET TR3 48 HETNAM TR3 N-[3-(methylsulfanyl)-1-phenyl-1H-indazol-6-yl]piperidi HETNAM 2 TR3 ne-4-carboxamide FORMUL TR3 C20 H22 N4 O1 S1 RESIDUE TR4 26 CONECT C01 4 S02 H01 H01A H01B CONECT S02 2 C01 C03 CONECT C03 3 S02 N04 C08 CONECT N04 2 C03 N05 CONECT N05 3 N04 C06 C11 CONECT C06 3 N05 N07 C08 CONECT N07 3 C06 HN07 HN0A CONECT C08 3 C03 C06 C09 CONECT C09 2 C08 N10 CONECT N10 1 C09 CONECT C11 3 N05 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT HN07 1 N07 CONECT HN0A 1 N07 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET TR4 26 HETNAM TR4 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbo HETNAM 2 TR4 nitrile FORMUL TR4 C11 H10 N4 S1 RESIDUE TR5 44 CONECT O2 1 PB CONECT PB 4 O2 O3 O1 O5' CONECT O3 2 PB H1 CONECT O1 2 PB H2 CONECT O5' 2 PB C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' O2' C1' H8 CONECT O2' 2 C2' H9 CONECT C1' 4 O4' C2' N9 H10 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 H11 CONECT C7 3 C8 C5 C72 CONECT C5 3 C7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H12 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N61 CONECT N61 3 C6 C62 N71 CONECT C62 4 N61 H13 H14 H15 CONECT N71 2 N61 C72 CONECT C72 3 C7 N71 N73 CONECT N73 3 C72 H16 H17 CONECT H1 1 O3 CONECT H2 1 O1 CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C1' CONECT H11 1 C8 CONECT H12 1 C2 CONECT H13 1 C62 CONECT H14 1 C62 CONECT H15 1 C62 CONECT H16 1 N73 CONECT H17 1 N73 END HET TR5 44 HETSYN TR5 Triciribine phosphate HETNAM TR5 5-methyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1,5-dih HETNAM 2 TR5 ydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine FORMUL TR5 C13 H17 N6 O7 P1 RESIDUE TR6 45 CONECT C01 3 C02 C08 H011 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 F04 C05 CONECT F04 1 C03 CONECT C05 3 C03 C06 H051 CONECT C06 3 C05 F07 C08 CONECT F07 1 C06 CONECT C08 3 C01 C06 N09 CONECT N09 3 C08 C10 C25 CONECT C10 3 N09 N11 C22 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 C20 CONECT N13 3 C12 C14 C19 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 C16 C18 H151 CONECT C16 4 C15 N17 C18 H161 CONECT N17 3 C16 H171 H172 CONECT C18 4 C15 C16 C19 H181 CONECT C19 4 N13 C18 H191 H192 CONECT C20 3 C12 C21 F30 CONECT C21 3 C20 C22 H211 CONECT C22 3 C10 C21 C23 CONECT C23 3 C22 C24 O29 CONECT C24 3 C23 C25 C26 CONECT C25 3 N09 C24 H251 CONECT C26 3 C24 O27 O28 CONECT O27 2 C26 H2 CONECT O28 1 C26 CONECT O29 1 C23 CONECT F30 1 C20 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H051 1 C05 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H251 1 C25 CONECT H2 1 O27 END HET TR6 45 HETSYN TR6 7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2 HETSYN 2 TR6 ,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-napht HETSYN 3 TR6 hyridine-3-carboxylic acid HETNAM TR6 Trovafloxacin FORMUL TR6 C20 H15 F3 N4 O3 RESIDUE TR7 30 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 2 C CAJ CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 1 C CONECT CAJ 4 O HAJ1 HAJ2 HAJ3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 END HET TR7 30 HETNAM TR7 methyl L-tryptophanate FORMUL TR7 C12 H14 N2 O2 RESIDUE TR8 99 CONECT N01 3 C02 C22 C24 CONECT C02 3 N01 C03 O46 CONECT C03 4 C02 N04 C42 H03 CONECT N04 3 C03 C05 H04 CONECT C05 3 N04 O06 O41 CONECT O06 2 C05 C07 CONECT C07 4 O06 C08 H071 H072 CONECT C08 4 C07 C09 C10 C11 CONECT C09 4 C08 H091 H092 H093 CONECT C10 4 C08 H101 H102 H103 CONECT C11 4 C08 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C40 CONECT C16 4 C15 C17 C37 H49 CONECT C17 4 C16 N18 H17 H50 CONECT N18 3 C17 C19 C36 CONECT C19 3 N18 O20 O35 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 C23 H21 CONECT C22 4 N01 C21 H221 H222 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 N01 C23 C25 H24 CONECT C25 3 C24 N26 O34 CONECT N26 3 C25 C27 H26 CONECT C27 4 N26 B28 C31 H27 CONECT B28 4 C27 O29 O30 OXT CONECT O29 2 B28 H29 CONECT O30 2 B28 H30 CONECT C31 4 C27 C32 H311 H312 CONECT C32 4 C31 O33 H321 H322 CONECT O33 2 C32 H33 CONECT O34 1 C25 CONECT O35 1 C19 CONECT C36 4 N18 C37 H36 H51 CONECT C37 4 C16 C36 C38 H52 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C15 C39 H40 CONECT O41 1 C05 CONECT C42 4 C03 C43 C44 C45 CONECT C43 4 C42 H431 H432 H433 CONECT C44 4 C42 H441 H442 H443 CONECT C45 4 C42 H451 H452 H453 CONECT O46 1 C02 CONECT OXT 2 B28 HXT CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H03 1 C03 CONECT H04 1 N04 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H093 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H40 1 C40 CONECT H17 1 C17 CONECT H36 1 C36 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H29 1 O29 CONECT H30 1 O30 CONECT HXT 1 OXT CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 O33 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H49 1 C16 CONECT H50 1 C17 CONECT H51 1 C36 CONECT H52 1 C37 END HET TR8 99 HETNAM TR8 (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9, HETNAM 2 TR8 10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H- HETNAM 3 TR8 2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohen HETNAM 4 TR8 icosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihyd HETNAM 5 TR8 roxy)borate(1-) FORMUL TR8 C32 H52 B1 N4 O10 1- RESIDUE TR9 19 CONECT C1 4 C2 C6 H1 H8 CONECT C2 4 C1 C3 O2 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C1 C5 O4 CONECT C7 4 C4 H3 H4 H7 CONECT O1 2 C5 H5 CONECT O2 2 C2 H6 CONECT O3 1 C3 CONECT O4 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 O1 CONECT H6 1 O2 CONECT H7 1 C7 CONECT H8 1 C1 END HET TR9 19 HETNAM TR9 (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione FORMUL TR9 C7 H8 O4 RESIDUE TRA 15 CONECT CA 3 CB CAC HA CONECT CB 3 CA CG CBC CONECT CG 4 CB CGC HG1 HG2 CONECT CAC 3 CA OA1 OA2 CONECT CBC 3 CB OB1 OB2 CONECT CGC 3 CG OG1 OG2 CONECT OA1 1 CAC CONECT OA2 1 CAC CONECT OB1 1 CBC CONECT OB2 1 CBC CONECT OG1 1 CGC CONECT OG2 1 CGC CONECT HA 1 CA CONECT HG1 1 CG CONECT HG2 1 CG END HET TRA 15 HETNAM TRA ACONITATE ION FORMUL TRA C6 H3 O6 3- RESIDUE TRB 41 CONECT N1 3 C1A C2 HN1 CONECT C1A 3 N1 C3A C10 CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C3A C4 CONECT C3A 3 C1A N3 C7A CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 N6 C11 H5 CONECT N6 3 C5 C7 C12 CONECT C7 4 N6 C7A H71 H72 CONECT C7A 3 C3A C7 C8 CONECT C8 3 C7A C9 H8 CONECT C9 3 C8 CL9 C10 CONECT CL9 1 C9 CONECT C10 3 C1A C9 H10 CONECT C11 4 C5 H111 H112 H113 CONECT C12 4 N6 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET TRB 41 HETSYN TRB 9-CL-TIBO HETNAM TRB 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA HETNAM 2 TRB HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE FORMUL TRB C16 H20 Cl1 N3 S1 RESIDUE TRC 20 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C6 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 O3 O4 CONECT O3 1 C5 CONECT O4 2 C5 HO4 CONECT C6 3 C3 O5 O6 CONECT O5 1 C6 CONECT O6 2 C6 HO6 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET TRC 20 HETNAM TRC TRICARBALLYLIC ACID FORMUL TRC C6 H8 O6 RESIDUE TRD 41 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET TRD 41 HETSYN TRD LIPID FRAGMENT HETNAM TRD TRIDECANE FORMUL TRD C13 H28 RESIDUE TRE 45 CONECT C1 4 C2 O1 O5 HC1 CONECT C2 4 C1 C3 O2 HC2 CONECT C3 4 C2 C4 O3 HC3 CONECT C4 4 C3 C5 O4 HC4 CONECT C5 4 C4 C6 O5 HC5 CONECT C6 4 C5 O6 HC61 HC62 CONECT O1 2 C1 C1P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT C1P 4 O1 C2P O5P HC1P CONECT C2P 4 C1P C3P O2P HC2P CONECT C3P 4 C2P C4P O3P HC3P CONECT C4P 4 C3P C5P O4P HC4P CONECT C5P 4 C4P C6P O5P HC5P CONECT C6P 4 C5P O6P H6P1 H6P2 CONECT O2P 2 C2P HO2P CONECT O3P 2 C3P HO3P CONECT O4P 2 C4P HO4P CONECT O5P 2 C1P C5P CONECT O6P 2 C6P HO6P CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HC1P 1 C1P CONECT HC2P 1 C2P CONECT HC3P 1 C3P CONECT HC4P 1 C4P CONECT HC5P 1 C5P CONECT H6P1 1 C6P CONECT H6P2 1 C6P CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HO4P 1 O4P CONECT HO6P 1 O6P END HET TRE 45 HETSYN TRE ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GLUCOPYRANOSIDE HETNAM TRE TREHALOSE FORMUL TRE C12 H22 O11 RESIDUE TRF 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 C1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT C1 3 NE1 O1 HC1 CONECT O1 1 C1 CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HC1 1 C1 CONECT HXT 1 OXT END HET TRF 29 HETNAM TRF N1-FORMYL-TRYPTOPHAN FORMUL TRF C12 H12 N2 O3 RESIDUE TRG 30 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE CH1 CH2 CONECT CH1 4 NZ HH11 HH12 HH13 CONECT CH2 4 NZ HH21 HH22 HH23 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH13 1 CH1 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HH23 1 CH2 CONECT HXT 1 OXT END HET TRG 30 HETNAM TRG L-(N,N DIMETHYL)LYSINE FORMUL TRG C8 H18 N2 O2 RESIDUE TRH 61 CONECT O4P 2 P2 H4PO CONECT P2 4 O4P O3P O1 OPP CONECT O3P 1 P2 CONECT O1 2 P2 C1 CONECT C1 4 O1 C2 O5 HC1 CONECT C2 4 C1 O2 C3 HC2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 HC3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 HC4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 HC5 CONECT O5 2 C1 C5 CONECT C6 4 C5 HC61 HC62 HC63 CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5' CONECT O1P 2 P H1PO CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3'C CONECT O3' 2 C3' H3'O CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N11 H1'C CONECT N11 3 C1' C21 C61 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H31N CONECT C41 3 N31 O41 C51 CONECT O41 1 C41 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 HCA1 HCA2 HCA3 CONECT C61 3 N11 C51 H61C CONECT H4PO 1 O4P CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HO2 1 O2 CONECT HC3 1 C3 CONECT HO3 1 O3 CONECT HC4 1 C4 CONECT HO4 1 O4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT H1PO 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H3'C 1 C3' CONECT H3'O 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1'C 1 C1' CONECT H31N 1 N31 CONECT HCA1 1 C5A CONECT HCA2 1 C5A CONECT HCA3 1 C5A CONECT H61C 1 C61 END HET TRH 61 HETNAM TRH 2'-DEOXY-THYMIDINE-BETA-L-RHAMNOSE FORMUL TRH C16 H26 N2 O15 P2 RESIDUE TRI 8 CONECT N1 2 N2 C5 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 H5 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 END HET TRI 8 HETNAM TRI 1,2,4-TRIAZOLE FORMUL TRI C2 H3 N3 RESIDUE TRJ 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CG HA1 HA2 CONECT CG 3 CA CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ CB CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 HZ1 CONECT CB 4 CE1 N2 HB1 HB2 CONECT N2 3 CB HN21 HN22 CONECT HN1 1 N CONECT HN2 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE21 1 CE2 CONECT HZ1 1 CZ CONECT HB1 1 CB CONECT HB2 1 CB CONECT HN21 1 N2 CONECT HN22 1 N2 END HET TRJ 22 HETNAM TRJ META-DI(AMINOMETHYL)BENZENE FORMUL TRJ C8 H12 N2 RESIDUE TRK 56 CONECT N 3 C10 C11 H CONECT C1 4 O1 C2 C14 H1 CONECT O1 2 C1 C17 CONECT C2 4 C1 C3 C4 H2 CONECT O2 1 C10 CONECT C3 4 C2 H31C H32C H33C CONECT O3 1 C12 CONECT C4 3 C2 C5 H4 CONECT O4 2 C8 HO4 CONECT C5 3 C4 C6 C13 CONECT O5 2 C16 C17 CONECT C6 3 C5 C7 H6 CONECT O6 1 C22 CONECT C7 3 C6 C8 H7 CONECT C8 3 O4 C7 C9 CONECT C9 3 C8 C10 C12 CONECT C10 3 N O2 C9 CONECT C11 4 N C12 H111 H112 CONECT C12 3 O3 C9 C11 CONECT C13 4 C5 H131 H132 H133 CONECT C14 4 C1 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 O5 C14 C22 H16 CONECT C17 4 O1 O5 C18 C19 CONECT C18 4 C17 H181 H182 H183 CONECT C19 3 C17 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 3 C19 C22 H21 CONECT C22 3 O6 C16 C21 CONECT H 1 N CONECT H111 1 C11 CONECT H112 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H16 1 C16 CONECT H7 1 C7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT HO4 1 O4 END HET TRK 56 HETNAM TRK TIRANDAMYCIN D FORMUL TRK C22 H27 N1 O6 RESIDUE TRL 64 CONECT O1 1 C28 CONECT C28 3 O1 C27 H28 CONECT C27 4 C28 C3 C8 H27 CONECT C3 4 C27 C4 HC31 HC32 CONECT C4 4 C3 HC41 HC42 HC43 CONECT C8 4 C27 N10 C14 HC8 CONECT N10 3 C8 C9 C2 CONECT C9 4 N10 C12 HC91 HC92 CONECT C12 4 C9 C14 H121 H122 CONECT C14 4 C8 C12 N3 H14 CONECT N3 3 C14 S1 HN3 CONECT S1 4 N3 O4 O5 C1 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C1 4 S1 HC11 HC12 HC13 CONECT C2 3 N10 O2 C5 CONECT O2 1 C2 CONECT C5 4 C2 C6 N1 HC5 CONECT C6 4 C5 C13 C7 HC6 CONECT C13 4 C6 H131 H132 H133 CONECT C7 4 C6 HC71 HC72 HC73 CONECT N1 3 C5 C11 HN1 CONECT C11 3 N1 O3 O6 CONECT O3 1 C11 CONECT O6 2 C11 C15 CONECT C15 4 O6 C21 C26 C25 CONECT C21 4 C15 H211 H212 H213 CONECT C26 4 C15 H261 H262 H263 CONECT C25 4 C15 H251 H252 H253 CONECT H28 1 C28 CONECT H27 1 C27 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC8 1 C8 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HN1 1 N1 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET TRL 64 HETSYN TRL GW472467X HETNAM TRL {1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLID HETNAM 2 TRL INE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUT HETNAM 3 TRL YL ESTER FORMUL TRL C19 H35 N3 O6 S1 RESIDUE TRM 18 CONECT NG 2 CD1 CD2 CONECT CD1 3 NG NE1 C CONECT NE1 3 CD1 CE2 HE11 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ21 CONECT CH2 3 CZ2 CZ3 HH21 CONECT CZ3 3 CH2 CE3 HZ31 CONECT CE3 3 CZ3 CD2 HE31 CONECT CD2 3 NG CE2 CE3 CONECT C 3 CD1 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HE11 1 NE1 CONECT HZ21 1 CZ2 CONECT HH21 1 CH2 CONECT HZ31 1 CZ3 CONECT HE31 1 CE3 CONECT HXT 1 OXT END HET TRM 18 HETNAM TRM 1H-BENOXIMIDAZOLE-2-CARBOXYLIC ACID FORMUL TRM C8 H6 N2 O2 RESIDUE TRN 26 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 NZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT NZ2 2 CE2 CH2 CONECT CH2 3 NZ2 CZ3 HH2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT END HET TRN 26 HETNAM TRN NZ2-TRYPTOPHAN FORMUL TRN C10 H11 N3 O2 RESIDUE TRO 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OD1 NE1 CONECT OD1 2 CD1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 OD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT HXT 1 OXT END HET TRO 28 HETNAM TRO 2-HYDROXY-TRYPTOPHAN FORMUL TRO C11 H12 N2 O3 RESIDUE TRP 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET TRP 27 HETNAM TRP TRYPTOPHAN FORMUL TRP C11 H12 N2 O2 RESIDUE TRQ 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 O7 CONECT CH2 3 CZ2 CZ3 O6 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 CG CE2 CE3 CONECT O6 1 CH2 CONECT O7 1 CZ2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET TRQ 27 HETNAM TRQ 2-AMINO-3-(6,7-DIOXO-6,7-DIHYDRO-1H-INDOL-3-YL)-PROPION HETNAM 2 TRQ IC ACID FORMUL TRQ C11 H10 N2 O4 RESIDUE TRR 40 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 C11 H71 H72 CONECT C11 3 C7 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O13 CONECT C14 3 C13 C15 O14 CONECT C15 3 C14 C16 O15 CONECT C16 3 C11 C15 H16 CONECT O13 2 C13 C17 CONECT O14 2 C14 C18 CONECT O15 2 C15 C19 CONECT C17 4 O13 H171 H172 H173 CONECT C18 4 O14 H181 H182 H183 CONECT C19 4 O15 H191 H192 H193 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET TRR 40 HETNAM TRR 2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM FORMUL TRR C14 H19 N4 O3 1+ RESIDUE TRS 20 CONECT C 4 C1 C2 C3 N CONECT C1 4 C O1 H11 H12 CONECT C2 4 C O2 H21 H22 CONECT C3 4 C O3 H31 H32 CONECT N 4 C HN1 HN2 HN3 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N CONECT HN2 1 N CONECT HN3 1 N CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 END HET TRS 20 HETSYN TRS TRIS BUFFER HETNAM TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL FORMUL TRS C4 H12 N1 O3 1+ RESIDUE TRT 61 CONECT C25 4 O24 H251 H252 H253 CONECT O24 2 C25 C23 CONECT C23 4 O24 C22 H231 H232 CONECT C22 4 C23 O21 H221 H222 CONECT O21 2 C22 C20 CONECT C20 4 O21 C19 H201 H202 CONECT C19 4 C20 O18 H191 H192 CONECT O18 2 C19 C17 CONECT C17 4 O18 C16 H171 H172 CONECT C16 4 C17 O15 H161 H162 CONECT O15 2 C16 C12 CONECT C12 3 O15 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C14 C10 C6 CONECT C6 4 C9 C8 C7 C5 CONECT C8 4 C6 H8C1 H8C2 H8C3 CONECT C7 4 C6 H7C1 H7C2 H7C3 CONECT C5 4 C6 C1 H5C1 H5C2 CONECT C1 4 C5 C2 C4 C3 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT C4 4 C1 H4C1 H4C2 H4C3 CONECT C3 4 C1 H3C1 H3C2 H3C3 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H4C3 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 END HET TRT 61 HETSYN TRT 1-{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHOXY}-4-(1,1,3,3-TETR HETSYN 2 TRT AMETHYLBUTYL)BENZENE HETNAM TRT FRAGMENT OF TRITON X-100 FORMUL TRT C21 H36 O4 RESIDUE TRU 28 CONECT S1 4 O17 O16 N10 C2 CONECT O17 1 S1 CONECT O16 1 S1 CONECT N10 3 S1 C9 H10 CONECT C9 4 N10 C18 N8 H9 CONECT C18 4 C9 CL20 CL19 H18 CONECT CL20 1 C18 CONECT CL19 1 C18 CONECT N8 3 C9 C3 HN8 CONECT C3 3 N8 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 CL11 C6 CONECT CL11 1 C5 CONECT C6 3 C5 S12 C7 CONECT S12 4 C6 N15 O14 O13 CONECT N15 3 S12 H151 H152 CONECT O14 1 S12 CONECT O13 1 S12 CONECT C7 3 C6 C2 H7 CONECT C2 3 S1 C3 C7 CONECT H10 1 N10 CONECT H9 1 C9 CONECT H18 1 C18 CONECT HN8 1 N8 CONECT H4 1 C4 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H7 1 C7 END HET TRU 28 HETNAM TRU 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOT HETNAM 2 TRU HIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE FORMUL TRU C8 H8 Cl3 N3 O4 S2 RESIDUE TRW 41 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CE2 CD1 HE1 CONECT CZ2 3 CE2 CH2 O7 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 N6 CONECT N6 3 CH2 N1 HN6 CONECT O7 2 CZ2 HO7 CONECT C 3 CA O HC CONECT O 1 C CONECT N1 3 N6 C1 HN1 CONECT C1 3 N1 C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE3 1 CE3 CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ3 1 CZ3 CONECT HN6 1 N6 CONECT HO7 1 O7 CONECT HC 1 C CONECT HN1 1 N1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 END HET TRW 41 HETSYN TRW PHENYLHYDRAZINE ADDUCT HETNAM TRW TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZ HETNAM 2 TRW INO)OCTAHYDRO-INDOL-7-OL FORMUL TRW C17 H18 N4 O2 RESIDUE TRX 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 OH2 CONECT OH2 2 CH2 HH2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 OH2 CONECT HXT 1 OXT END HET TRX 28 HETNAM TRX 6-HYDROXYTRYPTOPHAN FORMUL TRX C11 H12 N2 O3 RESIDUE TRY 25 CONECT CD2 3 CE3 CE2 CG CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 3 CG CA2 HB2 CONECT CA2 3 CB N2 C2 CONECT N2 3 CA2 H21N H22N CONECT C2 3 CA2 O2 OXT CONECT O2 1 C2 CONECT OXT 2 C2 HXT CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HE1 1 NE1 CONECT HD1 1 CD1 CONECT HB2 1 CB CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT HXT 1 OXT END HET TRY 25 HETNAM TRY (2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid FORMUL TRY C11 H10 N2 O2 RESIDUE TRZ 51 CONECT C1 3 C2 C C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C H5 CONECT C 3 C1 C5 C6 CONECT C9 4 C3 C10 C16 C17 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C4 C10 C13 H11 CONECT C13 4 C11 C12 C14 H13 CONECT C12 4 C13 H121 H122 H123 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C10 H151 H152 H153 CONECT C16 4 C9 H161 H162 H163 CONECT C17 4 C9 H171 H172 H173 CONECT C7 4 C1 H71 H72 H73 CONECT C8 4 C18 C6 H81 H82 CONECT C18 4 C8 C19 H181 H182 CONECT C19 3 C18 O2 O3 CONECT O2 1 C19 CONECT O3 2 C19 HO3 CONECT C6 3 C C8 O CONECT O 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO3 1 O3 END HET TRZ 51 HETNAM TRZ TRAZEOLIDE FORMUL TRZ C20 H28 O3 RESIDUE TS 36 CONECT P 4 OP1 S2P OP3 O5' CONECT OP1 2 P HOP1 CONECT S2P 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 END HET TS 36 HETNAM TS THYMIDINE-5'-THIOPHOSPHATE FORMUL TS C10 H15 N2 O7 P1 S1 RESIDUE TS0 53 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H3 CONECT N1 3 C2 C8 H1 CONECT C8 3 N1 C9 N7 CONECT C9 3 C8 C4 N5 CONECT C4 3 N3 C9 O4 CONECT O4 1 C4 CONECT N7 3 C8 C10 C6 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 C12 O19 H11 CONECT C12 4 C11 C13 O21 H12 CONECT C13 4 C12 C14 O23 H13 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT O23 2 C13 H23 CONECT O21 2 C12 H21 CONECT O19 2 C11 H19 CONECT C6 3 N7 O6 N5 CONECT O6 1 C6 CONECT N5 3 C9 C6 C15 CONECT C15 4 N5 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O27 H181 H182 CONECT O27 2 C18 P CONECT P 4 O27 O33 O31 O32 CONECT O33 2 P H33 CONECT O31 2 P H31 CONECT O32 1 P CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 CONECT H23 1 O23 CONECT H21 1 O21 CONECT H19 1 O19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H33 1 O33 CONECT H31 1 O31 END HET TS0 53 HETNAM TS0 4-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 TS0 L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN HETNAM 3 TS0 PHOSPHATE FORMUL TS0 C14 H23 N4 O11 P1 RESIDUE TS1 53 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H3 CONECT N1 3 C2 C8 H1 CONECT C8 3 N1 C9 N7 CONECT C9 3 C8 C4 N5 CONECT C4 3 N3 C9 O4 CONECT O4 1 C4 CONECT N7 3 C8 C10 C6 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 C12 O19 H11 CONECT C12 4 C11 C13 O21 H12 CONECT C13 4 C12 C14 O23 H13 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT O23 2 C13 H23 CONECT O21 2 C12 H21 CONECT O19 2 C11 H19 CONECT C6 3 N7 O6 N5 CONECT O6 1 C6 CONECT N5 3 C9 C6 C15 CONECT C15 4 N5 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 O27 H181 H182 CONECT O27 2 C18 P CONECT P 4 O27 O33 O31 O32 CONECT O33 2 P H33 CONECT O31 2 P H31 CONECT O32 1 P CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 CONECT H23 1 O23 CONECT H21 1 O21 CONECT H19 1 O19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H33 1 O33 CONECT H31 1 O31 END HET TS1 53 HETNAM TS1 4-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTY HETNAM 2 TS1 L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN HETNAM 3 TS1 PHOSPHATE FORMUL TS1 C14 H23 N4 O11 P1 RESIDUE TS2 95 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 O1 N2 CONECT O1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 SG5 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 N3' CONECT O3 1 C3 CONECT N4 3 CA4 C5 HN4 CONECT CA4 4 N4 C4 HA41 HA42 CONECT C4 3 CA4 O4 N1' CONECT O4 1 C4 CONECT C5 3 N4 O5 CA5 CONECT O5 1 C5 CONECT CA5 4 C5 N5 CB5 HA5 CONECT N5 3 CA5 CD6 HN5 CONECT CB5 4 CA5 SG5 HB51 HB52 CONECT SG5 2 SG2 CB5 CONECT CA6 4 C6 N6 CB6 HA6 CONECT C6 3 CA6 OE6 OE7 CONECT OE6 1 C6 CONECT OE7 2 C6 HO7 CONECT N6 3 CA6 HN61 HN62 CONECT CB6 4 CA6 CG6 HB61 HB62 CONECT CG6 4 CB6 CD6 HG61 HG62 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT N1' 3 C4 C1' HN1' CONECT C1' 4 N1' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT N2' 3 C3' C4' HN2' CONECT C3' 4 C2' N2' H3'1 H3'2 CONECT C4' 4 N2' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' N3' H7'1 H7'2 CONECT N3' 3 C3 C7' HN3' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 OE2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN4 1 N4 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA5 1 CA5 CONECT HN5 1 N5 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HA6 1 CA6 CONECT HO7 1 OE7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HG61 1 CG6 CONECT HG62 1 CG6 CONECT HN1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN2' 1 N2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN3' 1 N3' END HET TS2 95 HETSYN TS2 RING WITH GLUTATHIONE AND SPERMIDINE HETNAM TS2 2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTYRYLAMINO)-5,8,19,22 HETNAM 2 TS2 -TETRAOXO-1,2-DITHIA-6,9,13,18,21-PENTAAZA-CYCLOTETRACO HETNAM 3 TS2 S-23-YLCARBAMOYL]-BUTYRIC ACID FORMUL TS2 C27 H47 N9 O10 S2 RESIDUE TS3 97 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 O1 N2 CONECT O1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HS2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 N3' CONECT O3 1 C3 CONECT N4 3 CA4 C5 HN4 CONECT CA4 4 N4 C4 HA41 HA42 CONECT C4 3 CA4 O4 N1' CONECT O4 1 C4 CONECT C5 3 N4 O5 CA CONECT O5 1 C5 CONECT CA 4 C5 N5 CB HA CONECT N5 3 CA CD6 HN5 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HSG CONECT CA6 4 C6 N6 CB6 HA6 CONECT C6 3 CA6 OE6 OE7 CONECT OE6 1 C6 CONECT OE7 2 C6 HO7 CONECT N6 3 CA6 HN61 HN62 CONECT CB6 4 CA6 CG6 HB61 HB62 CONECT CG6 4 CB6 CD6 HG61 HG62 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT N1' 3 C4 C1' HN1' CONECT C1' 4 N1' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT N2' 3 C3' C4' HN2' CONECT C3' 4 C2' N2' H3'1 H3'2 CONECT C4' 4 N2' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' N3' H7'1 H7'2 CONECT N3' 3 C3 C7' HN3' CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 OE2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HS2 1 SG2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN4 1 N4 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA 1 CA CONECT HN5 1 N5 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HSG 1 SG CONECT HA6 1 CA6 CONECT HO7 1 OE7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HG61 1 CG6 CONECT HG62 1 CG6 CONECT HN1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN2' 1 N2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN3' 1 N3' END HET TS3 97 HETNAM TS3 BIS[[5-GLUTAMYL-CYSTEINYL-GLYCYL]-AMINOPROPYL]AMINE FORMUL TS3 C27 H49 N9 O10 S2 RESIDUE TS4 124 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 O1 N2 CONECT O1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 SG5 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 N1' CONECT O3 1 C3 CONECT N4 3 CA4 C5 HN4 CONECT CA4 4 N4 C4 HA41 HA42 CONECT C4 3 CA4 O4 N1T CONECT O4 1 C4 CONECT C5 3 N4 O5 CA5 CONECT O5 1 C5 CONECT CA5 4 C5 N5 CB5 HA5 CONECT N5 3 CA5 CD6 HN5 CONECT CB5 4 CA5 SG5 HB51 HB52 CONECT SG5 2 SG2 CB5 CONECT CA6 4 C6 N6 CB6 HA6 CONECT C6 3 CA6 OE6 OE7 CONECT OE6 1 C6 CONECT OE7 2 C6 HO7 CONECT N6 3 CA6 HN61 HN62 CONECT CB6 4 CA6 CG6 HB61 HB62 CONECT CG6 4 CB6 CD6 HG61 HG62 CONECT CD6 3 N5 CG6 O6 CONECT O6 1 CD6 CONECT N1' 3 C3 C1' HN1' CONECT C1' 4 N1' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT N2' 3 C3' C4' HN2' CONECT C3' 4 C2' N2' H3'1 H3'2 CONECT C4' 4 N2' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' N3' H7'1 H7'2 CONECT N3' 3 C7' HN31 HN32 CONECT N1T 3 C4 C1T HN1 CONECT C1T 4 N1T C2T H1T1 H1T2 CONECT C2T 4 C1T C3T H2T1 H2T2 CONECT C3T 4 C2T N2T H3T1 H3T2 CONECT N2T 3 C3T C4T H2N CONECT C4T 4 N2T C5T H4T1 H4T2 CONECT C5T 4 C4T C6T H5T1 H5T2 CONECT C6T 4 C5T C7T H6T1 H6T2 CONECT C7T 4 C6T N3T H7T1 H7T2 CONECT N3T 3 C7T HNT1 HNT2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 OE2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN4 1 N4 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA5 1 CA5 CONECT HN5 1 N5 CONECT HB51 1 CB5 CONECT HB52 1 CB5 CONECT HA6 1 CA6 CONECT HO7 1 OE7 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HB61 1 CB6 CONECT HB62 1 CB6 CONECT HG61 1 CG6 CONECT HG62 1 CG6 CONECT HN1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN2' 1 N2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN31 1 N3' CONECT HN32 1 N3' CONECT HN1 1 N1T CONECT H1T1 1 C1T CONECT H1T2 1 C1T CONECT H2T1 1 C2T CONECT H2T2 1 C2T CONECT H3T1 1 C3T CONECT H3T2 1 C3T CONECT H2N 1 N2T CONECT H4T1 1 C4T CONECT H4T2 1 C4T CONECT H5T1 1 C5T CONECT H5T2 1 C5T CONECT H6T1 1 C6T CONECT H6T2 1 C6T CONECT H7T1 1 C7T CONECT H7T2 1 C7T CONECT HNT1 1 N3T CONECT HNT2 1 N3T END HET TS4 124 HETNAM TS4 GLUTATHIONYLSPERMIDINE DISULFIDE FORMUL TS4 C34 H66 N12 O10 S2 RESIDUE TS5 63 CONECT N1 3 CA1 HN11 HN12 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 OE1 OE2 CONECT OE1 1 C1 CONECT OE2 2 C1 HO2 CONECT CB1 4 CA1 CG1 HB11 HB12 CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CD1 3 CG1 O1 N2 CONECT O1 1 CD1 CONECT N2 3 CD1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 SG2 HB21 HB22 CONECT SG2 2 CB2 HG2 CONECT N3 3 C2 CA3 HN3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 N1' CONECT O3 1 C3 CONECT N1' 3 C3 C1' HN1' CONECT C1' 4 N1' C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT N2' 3 C3' C4' HN2' CONECT C3' 4 C2' N2' H3'1 H3'2 CONECT C4' 4 N2' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C5' C7' H6'1 H6'2 CONECT C7' 4 C6' N3' H7'1 H7'2 CONECT N3' 3 C7' HN31 HN32 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA1 CONECT HO2 1 OE2 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HG2 1 SG2 CONECT HN3 1 N3 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN1' 1 N1' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN2' 1 N2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN31 1 N3' CONECT HN32 1 N3' END HET TS5 63 HETNAM TS5 GLUTATHIONYLSPERMIDINE FORMUL TS5 C17 H34 N6 O5 S1 RESIDUE TS6 8 CONECT P 4 O1P S2P O3P O4P CONECT O1P 1 P CONECT S2P 2 P HS2P CONECT O3P 2 P HO3P CONECT O4P 2 P HO4P CONECT HS2P 1 S2P CONECT HO3P 1 O3P CONECT HO4P 1 O4P END HET TS6 8 HETSYN TS6 phosphorothioic O,O,S-acid HETNAM TS6 Monothiophosphate FORMUL TS6 H3 O3 P1 S1 RESIDUE TS8 44 CONECT S 2 C1 HS CONECT C1 4 S C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 CAY CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CAG CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CAX CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 CAW CONECT CAD 4 CAW HAD HADA HADB CONECT CAE 4 CAX HAE HAEA HAEB CONECT CAF 4 CAY HAF HAFA HAFB CONECT CAG 3 O3 OAK CAZ CONECT OAH 1 CAW CONECT OAI 1 CAX CONECT OAJ 1 CAY CONECT OAK 1 CAG CONECT CAW 3 O6 CAD OAH CONECT CAX 3 O4 CAE OAI CONECT CAY 3 O2 CAF OAJ CONECT CAZ 4 CAG HAZ HAZA HAZB CONECT HS 1 S CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ END HET TS8 44 HETNAM TS8 3,4,5-TRIACETYLOXY-6-(ACETYLOXYMETHYL)OXANE-2-THIOL FORMUL TS8 C14 H20 O9 S1 RESIDUE TS9 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT CB 4 CA OG3 CG2 CG1 CONECT OG3 2 CB HG3 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB OD2 CD1 HG1 CONECT OD2 2 CG1 HD2 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HG3 1 OG3 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 CG1 CONECT HD2 1 OD2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 END HET TS9 24 HETNAM TS9 (2S,3S,4R)-2-amino-3,4-dihydroxy-3-methylpentanoic acid FORMUL TS9 C6 H13 N1 O4 RESIDUE TSA 28 CONECT C1 4 C2 C6 C9 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 O5 C5 H4 CONECT O5 2 C4 HO5 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C1 C5 H61 H62 CONECT O7 2 C5 C8 CONECT C8 4 O7 C9 C11 H8 CONECT C9 4 C1 C8 H91 H92 CONECT C10 3 C1 O1 O2 CONECT O1 1 C10 CONECT O2 2 C10 HO2 CONECT C11 3 C8 O3 O4 CONECT O3 1 C11 CONECT O4 2 C11 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET TSA 28 HETNAM TSA 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLI HETNAM 2 TSA C ACID FORMUL TSA C10 H12 O6 RESIDUE TSB 51 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N 3 CA HN11 HN12 CONECT CA 4 N CB C HA CONECT CB 4 CG2 CA OG1 HB CONECT OG1 2 CB HG1 CONECT C 3 CA O N8 CONECT O 1 C CONECT N8 3 C S1 HN8 CONECT S1 4 N8 O1S O2S O5' CONECT O1S 1 S1 CONECT O2S 1 S1 CONECT O5' 2 S1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN11 1 N CONECT HN12 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HN8 1 N8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET TSB 51 HETNAM TSB 5'-O-(N-(L-THREONYL)-SULFAMOYL)ADENOSINE FORMUL TSB C14 H21 N7 O8 S1 RESIDUE TSC 25 CONECT O1 2 CA HO1 CONECT CA 4 O1 N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CD2 CZ3 HE3 CONECT HO1 1 O1 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET TSC 25 HETNAM TSC (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL FORMUL TSC C10 H12 N2 O1 RESIDUE TSD 22 CONECT C1 3 O12 O13 C2 CONECT O12 1 C1 CONECT O13 1 C1 CONECT C2 4 C1 C3 D21 D22 CONECT C3 4 C2 SI4 D31 D32 CONECT SI4 4 C3 C4 C5 C6 CONECT C4 4 SI4 H41 H42 H43 CONECT C5 4 SI4 H51 H52 H53 CONECT C6 4 SI4 H61 H62 H63 CONECT D31 1 C3 CONECT D32 1 C3 CONECT D21 1 C2 CONECT D22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET TSD 22 HETNAM TSD 3-TRIMETHYLSILYL-PROPIONATE-2,2,3,3,-D4 FORMUL TSD C6 H9 O2 Si1 1- RESIDUE TSE 13 CONECT C3P 3 O4P O5P C2P CONECT O4P 2 C3P H4P CONECT O5P 1 C3P CONECT P 4 S1P C2P O3P O2P CONECT S1P 1 P CONECT C2P 4 C3P P H2P1 H2P2 CONECT O3P 2 P HOP3 CONECT O2P 2 P HOP2 CONECT H4P 1 O4P CONECT H2P1 1 C2P CONECT H2P2 1 C2P CONECT HOP3 1 O3P CONECT HOP2 1 O2P END HET TSE 13 HETNAM TSE THIOPHOSPHONOACETIC ACID FORMUL TSE C2 H5 O4 P1 S1 RESIDUE TSF 55 CONECT O2P 1 P CONECT P 4 O2P O3P O1P C19 CONECT O3P 2 P H3P CONECT O1P 2 P H1P CONECT C19 4 P F1 F2 C18 CONECT F1 1 C19 CONECT F2 1 C19 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C18 C16 H171 H172 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 N5 H151 H152 CONECT N5 3 C15 C9 C6 CONECT C9 3 N5 C4 C8 CONECT C4 3 C9 O2 N3 CONECT O2 1 C4 CONECT N3 3 C4 C2 H3 CONECT C6 3 N5 O4 N7 CONECT O4 1 C6 CONECT N7 3 C6 C8 C10 CONECT C8 3 C9 N7 N1 CONECT N1 3 C8 C2 H1 CONECT C2 3 N3 N1 O1 CONECT O1 1 C2 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O19 C12 H11 CONECT O19 2 C11 H19 CONECT C12 4 C11 O21 C13 H12 CONECT O21 2 C12 H21 CONECT C13 4 C12 O23 C14 H13 CONECT O23 2 C13 H23 CONECT C14 4 C13 O26 H141 H142 CONECT O26 2 C14 H26 CONECT H3P 1 O3P CONECT H1P 1 O1P CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H3 1 N3 CONECT H1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H19 1 O19 CONECT H12 1 C12 CONECT H21 1 O21 CONECT H13 1 C13 CONECT H23 1 O23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H26 1 O26 END HET TSF 55 HETNAM TSF 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) HETNAM 2 TSF 1,1 DIFLUOROPENTANE-1-PHOSPHATE FORMUL TSF C15 H23 F2 N4 O10 P1 RESIDUE TSH 22 CONECT N 2 CA HN CONECT CA 3 N CB HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 HE1 CONECT CD1 3 CG NE1 HD1 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HE1 1 NE1 CONECT HD1 1 CD1 END HET TSH 22 HETNAM TSH 2-(1H-INDOL-3-YL)ETHANIMINE FORMUL TSH C10 H10 N2 RESIDUE TSI 21 CONECT C2 4 N1 C3 HC1 HC2 CONECT N1 3 C2 HN11 HN12 CONECT C3 4 C2 C5 O4 C6 CONECT C5 4 C3 HC1A HC2A HC3 CONECT O4 2 C3 HO4 CONECT C6 4 C3 C8 O7 HC6 CONECT C8 4 C6 H81 H82 H83 CONECT O7 2 C6 HO7 CONECT HC1 1 C2 CONECT HC2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HC1A 1 C5 CONECT HC2A 1 C5 CONECT HC3 1 C5 CONECT HO4 1 O4 CONECT HC6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HO7 1 O7 END HET TSI 21 HETNAM TSI (2S,3R)-1-AMINO-2-METHYLBUTANE-2,3-DIOL FORMUL TSI C5 H13 N1 O2 RESIDUE TSK 44 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 C3 O7 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 C13 CONECT C5 3 N1 C4 O6 CONECT O6 1 C5 CONECT O7 1 C2 CONECT C8 3 C3 C9 C12 CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 O11 C21 CONECT O11 2 C10 C12 CONECT C12 3 C8 O11 H12 CONECT C13 3 C4 C14 C17 CONECT C14 3 C13 N15 H14 CONECT N15 3 C14 C16 C26 CONECT C16 3 N15 C17 C25 CONECT C17 3 C13 C16 C22 CONECT C18 3 C9 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C10 C20 O32 CONECT C22 3 C17 C23 H22 CONECT C23 3 C22 C24 F30 CONECT C24 3 C23 C25 I31 CONECT C25 3 C16 C24 H25 CONECT C26 4 N15 H26 H26A H26B CONECT F30 1 C23 CONECT I31 1 C24 CONECT O32 2 C21 C33 CONECT C33 4 O32 H33 H33A H33B CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 END HET TSK 44 HETNAM TSK 3-(5-fluoro-6-iodo-1-methyl-1H-indol-3-yl)-4-(7-methoxy HETNAM 2 TSK -1-benzofuran-3-yl)-1H-pyrrole-2,5-dione FORMUL TSK C22 H14 F1 I1 N2 O4 RESIDUE TSL 28 CONECT C14 4 C2 H141 H142 H143 CONECT C2 4 C14 S1 C20 C3 CONECT S1 3 C2 O12 O13 CONECT O12 2 S1 H12 CONECT O13 1 S1 CONECT C20 4 C2 H201 H202 H203 CONECT C3 4 C2 C9 N4 H3 CONECT C9 3 C3 O11 O10 CONECT O11 2 C9 H11 CONECT O10 1 C9 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H12 1 O12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H3 1 C3 CONECT H11 1 O11 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET TSL 28 HETNAM TSL TRANS-ENAMINE INTERMEDIATE OF SULBACTAM FORMUL TSL C8 H13 N1 O5 S1 RESIDUE TSM 18 CONECT S 4 O1S O2S C O3 CONECT O1S 1 S CONECT O2S 1 S CONECT C 4 S C1 C2 C3 CONECT C1 4 C H11 H12 H13 CONECT C2 4 C H21 H22 H23 CONECT C3 4 C H31 H32 H33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT O3 2 S H10 CONECT H10 1 O3 END HET TSM 18 HETNAM TSM 2-methylpropane-2-sulfonic acid FORMUL TSM C4 H10 O3 S1 RESIDUE TSN 44 CONECT O1 2 N1 HO1 CONECT O2 1 C13 CONECT O3 1 C7 CONECT N1 3 O1 C13 HN1 CONECT N2 3 C4 C17 C16 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 N2 C3 C5 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C7 3 O3 C1 C8 CONECT C8 4 C7 C9 C14 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 O2 N1 C12 CONECT C14 4 C8 H141 H142 H143 CONECT C15 4 C10 H151 H152 H153 CONECT C17 4 N2 H171 H172 H173 CONECT C16 4 N2 H161 H162 H163 CONECT HO1 1 O1 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET TSN 44 HETSYN TSN 7-[4-(DIMETHYLAMINO)PHENYL]-N-HYDROXY-4,6-DIMETHYL-7-OX HETSYN 2 TSN O-2,4-HEPTADIENAMIDE HETNAM TSN TRICHOSTATIN A FORMUL TSN C17 H22 N2 O3 RESIDUE TSO 28 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HA CONECT C6 4 C5 C1 H61C H62C CONECT C7 3 O71 O72 C1 CONECT O71 2 C7 H71 CONECT O72 1 C7 CONECT C8 4 C1' C1 H81C H82C CONECT C1' 4 C8 O1' C2' H1' CONECT O1' 2 C1' C5 CONECT C2' 3 C1' O'L O'M CONECT O'L 1 C2' CONECT O'M 2 C2' H'M CONECT C5 4 C4 C6 O1' H5 CONECT C1 4 C2 C6 C7 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71 1 O71 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H1' 1 C1' CONECT H'M 1 O'M END HET TSO 28 HETNAM TSO (1R,3S,5S,8R)-8-HYDROXY-2-OXABICYCLO[3.3.1]NON-6-ENE-3, HETNAM 2 TSO 5-DICARBOXYLIC ACID FORMUL TSO C10 H12 O6 RESIDUE TSP 36 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' S3' C2' H3' CONECT S3' 2 C3' HS3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HS3' 1 S3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET TSP 36 HETNAM TSP 3'-THIO-THYMIDINE-5'-PHOSPHATE FORMUL TSP C10 H15 N2 O7 P1 S1 RESIDUE TSR 23 CONECT O1 1 CA CONECT CA 3 O1 N CB CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CD2 CZ3 HE3 CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET TSR 23 HETNAM TSR 2-(1H-INDOL-3-YL)ACETAMIDE FORMUL TSR C10 H10 N2 O1 RESIDUE TSS 24 CONECT N1 3 CA HN11 HN12 CONECT CA 4 N1 CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CD2 CZ2 CONECT CD2 3 CG CE2 CE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CD2 CZ3 HE3 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 END HET TSS 24 HETSYN TSS TRYPTAMINE HETNAM TSS 2-(1H-INDOL-3-YL)ETHANAMINE FORMUL TSS C10 H12 N2 RESIDUE TST 53 CONECT S1 2 C1 C4 CONECT C1 4 S1 C2 H11 H12A CONECT C2 4 C1 N1 H21 H22 CONECT N1 3 C2 C3 S2 CONECT C3 4 N1 C4 C5 H3 CONECT C4 4 S1 C3 H41 H42 CONECT C5 3 C3 N2 O1 CONECT N2 3 C5 C6 HN2 CONECT O1 1 C5 CONECT C6 4 N2 C7 C8 H6 CONECT C7 4 C6 C9 H71 H72 CONECT C8 3 C6 O2 O3 CONECT O2 2 C8 HO2 CONECT O3 1 C8 CONECT C9 4 C7 C10 C18 H9 CONECT C10 4 C9 H101 H102 H103 CONECT S2 4 N1 C11 O4 O5 CONECT C11 3 S2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 C14 H171 H172 H173 CONECT O4 1 S2 CONECT O5 1 S2 CONECT C18 4 C9 H181 H182 H183 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET TST 53 HETSYN TST (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC AC HETSYN 2 TST ID-L-LEUCINE HETNAM TST 4-METHYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CA HETNAM 2 TST RBONYL]-AMINO}-PENTANOIC ACID FORMUL TST C18 H26 N2 O5 S2 RESIDUE TSU 19 CONECT S 4 O1 O2 O3 C1 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT C1 3 S C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 H71 H72 H73 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET TSU 19 HETNAM TSU PARA-TOLUENE SULFONATE FORMUL TSU C7 H8 O3 S1 RESIDUE TSV 95 CONECT C1 4 C2 C3 H1 H1A CONECT F1 1 C21 CONECT N1 3 C20 C28 HN1 CONECT O1 2 C9 C20 CONECT S1 4 N3 O4 O6 C23 CONECT C2 4 C1 N2 C3 C4 CONECT N2 3 C2 C11 HN2 CONECT O2 1 C20 CONECT C3 4 C1 C2 C5 H3 CONECT N3 3 S1 C4 HN3 CONECT O3 1 C33 CONECT C4 3 C2 N3 O9 CONECT N4 3 C12 C31 C35 CONECT O4 1 S1 CONECT C5 3 C3 C10 H5 CONECT N5 3 C15 C33 C34 CONECT O5 1 C35 CONECT C6 4 C9 H6 H6A H6B CONECT O6 1 S1 CONECT C7 4 C9 H7 H7A H7B CONECT O7 1 C11 CONECT C8 4 C9 H8 H8A H8B CONECT O8 2 C30 C35 CONECT C9 4 O1 C6 C7 C8 CONECT O9 1 C4 CONECT C10 3 C5 C13 H10 CONECT C11 3 N2 O7 C15 CONECT C12 3 N4 C24 H12 CONECT C13 4 C10 C18 H13 H13A CONECT C14 3 C16 C17 H14 CONECT C15 4 N5 C11 C27 H15 CONECT C16 3 C14 C24 H16 CONECT C17 3 C14 C21 H17 CONECT C18 4 C13 C19 H18 H18A CONECT C19 4 C18 C22 H19 H19A CONECT C20 3 N1 O1 O2 CONECT C21 3 F1 C17 C26 CONECT C22 4 C19 C25 H22 H22A CONECT C23 4 S1 C29 C32 H23 CONECT C24 3 C12 C16 C26 CONECT C25 4 C22 C28 H25 H25A CONECT C26 3 C21 C24 C31 CONECT C27 4 C15 C30 H27 H27A CONECT C28 4 N1 C25 C33 H28 CONECT C29 4 C23 C32 H29 H29A CONECT C30 4 O8 C27 C34 H30 CONECT C31 3 N4 C26 H31 CONECT C32 4 C23 C29 H32 H32A CONECT C33 3 O3 N5 C28 CONECT C34 4 N5 C30 H34 H34A CONECT C35 3 N4 O5 O8 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 END HET TSV 95 HETSYN TSV ITMN-191; danoprevir HETNAM TSV (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amin HETNAM 2 TSV o]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2, HETNAM 3 TSV 3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyc HETNAM 4 TSV lopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl HETNAM 5 TSV 4-fluoro-2H-isoindole-2-carboxylate FORMUL TSV C35 H44 F1 N5 O9 S1 RESIDUE TSX 54 CONECT O13 1 C5 CONECT C5 3 O13 N4 N6 CONECT N4 3 C5 C31 C3 CONECT C31 4 N4 C32 H311 H312 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 H331 H332 CONECT N6 3 C5 C41 C7 CONECT C41 4 N6 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 H431 H432 CONECT C44 4 C43 H441 H442 H443 CONECT C7 3 N6 N12 C8 CONECT N12 2 C7 C11 CONECT C8 3 C7 C3 N9 CONECT C3 3 N4 C8 O12 CONECT O12 1 C3 CONECT N9 3 C8 C11 H91 CONECT C11 3 N12 N9 C14 CONECT C14 4 C11 C21 H141 H142 CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 N CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT N 3 C24 C HN1 CONECT C 3 N O C4 CONECT O 1 C CONECT C4 4 C H41 H42 H43 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H91 1 N9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN1 1 N CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 END HET TSX 54 HETSYN TSX 1-ALLYL-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINE HETNAM TSX N-[4-(1-ALLYL-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-P HETNAM 2 TSX URIN-8-YLMETHYL)-PHENYL]-ACETAMIDE FORMUL TSX C21 H25 N5 O3 RESIDUE TSY 16 CONECT S2 2 S1 H1 CONECT S1 2 S2 SG CONECT SG 2 S1 CB CONECT CB 4 SG CA HB2 HB3 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 S2 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT OXT 2 C H3 CONECT H3 1 OXT END HET TSY 16 HETNAM TSY (2S)-2-amino-3-trisulfanylpropanoic acid FORMUL TSY C3 H7 N1 O2 S3 RESIDUE TSZ 10 CONECT C 3 N1 N2 S CONECT N1 3 C HN11 HN12 CONECT N2 3 C N3 HN2 CONECT N3 3 N2 HN31 HN32 CONECT S 1 C CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 END HET TSZ 10 HETSYN TSZ THIOSEMICARBAZIDE HETNAM TSZ HYDRAZINECARBOTHIOAMIDE FORMUL TSZ C1 H5 N3 S1 RESIDUE TT 68 CONECT P 4 O1P O2P O5' OXT CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' C7 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5A C6 C5T CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C6 4 N1 C5 C6T H6 CONECT C7 4 O3' O5R H7C1 H7C2 CONECT O5R 2 C7 C5R CONECT C5R 4 O5R C4R H5R1 H5R2 CONECT C4R 4 C5R O4R C3R H4R CONECT O4R 2 C4R C1R CONECT C3R 4 C4R O3R C2R H3R CONECT O3R 2 C3R HA CONECT C2R 4 C3R C1R H2R1 H2R2 CONECT C1R 4 O4R C2R N1T H1R CONECT N1T 3 C1R C2T C6T CONECT C2T 3 N1T O2T N3T CONECT O2T 1 C2T CONECT N3T 3 C2T C4T H3T CONECT C4T 3 N3T O4T C5T CONECT O4T 1 C4T CONECT C5M 4 C5T H5M1 H5M2 H5M3 CONECT C6T 4 C6 N1T C5T H6T CONECT C5T 4 C5 C4T C5M C6T CONECT OXT 2 P HXT CONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6T 1 C6T CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H4R 1 C4R CONECT H3R 1 C3R CONECT H1R 1 C1R CONECT HA 1 O3R CONECT H2R1 1 C2R CONECT H2R2 1 C2R CONECT H3T 1 N3T CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT HXT 1 OXT END HET TT 68 HETNAM TT [(1R,3R,4S,9R,10S,12R,15AS,15BR,18BR,18CS)-10-HYDROXY-1 HETNAM 2 TT 5A,15B-DIMETHYL-13,15,16,18-TETRAOXOHEXADECAHYDRO-8H-9, HETNAM 3 TT 12-EPOXY-1,4-METHANO-2,5,7-TRIOXA-12A,14,17,18A-TETRAAZ HETNAM 4 TT ACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-3-YL]METHYL DIHYD HETNAM 5 TT ROGEN PHOSPHATE FORMUL TT C21 H29 N4 O13 P1 RESIDUE TT1 42 CONECT C26 3 C25 C20 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C21 H23 CONECT C21 3 C23 CL22 C20 CONECT CL22 1 C21 CONECT C20 3 C26 C21 C8 CONECT C8 4 C20 S9 H8 H8A CONECT S9 2 C8 C10 CONECT C10 3 S9 N19 N11 CONECT N19 2 C10 N18 CONECT N18 2 N19 C12 CONECT C12 3 N18 C13 N11 CONECT C13 3 C12 C17 S14 CONECT C17 3 C13 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 S14 H15 CONECT S14 2 C13 C15 CONECT N11 3 C10 C12 C1 CONECT C1 4 N11 C2 H1 H1A CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET TT1 42 HETNAM TT1 4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4 HETNAM 2 TT1 H-1,2,4-triazole FORMUL TT1 C20 H16 Cl1 N3 S2 RESIDUE TT2 90 CONECT C17 4 C20 C16 C13 H17 CONECT C1 4 C2 C10 O1 H1 CONECT C4 4 C3 C5 H4 H4A CONECT C20 4 C17 C22 C21 H20 CONECT C12 4 C11 C13 H12 H12A CONECT C18 4 C13 H18 H18A H18B CONECT C2 3 C1 C3 C28 CONECT C3 4 C4 C2 O2 H3 CONECT C16 4 C17 C15 H16 H16A CONECT C11 4 C12 C9 H11 H11A CONECT C28 3 C2 H28 H28A CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C21 4 C20 H21 H21A H21B CONECT C36 4 C35 C31 H36 H36A CONECT C24 4 C23 C25 H24 H24A CONECT C35 4 C36 C37 C38 H35 CONECT C31 4 C36 C30 C32 H31 CONECT C8 3 C7 C14 C9 CONECT C7 3 C8 C6 H7 CONECT C14 4 C8 C15 C13 H14 CONECT C9 4 C11 C8 H9 H9A CONECT C6 3 C7 C5 H6 CONECT C15 4 C16 C14 H15 H15A CONECT C5 3 C4 C6 C10 CONECT C13 4 C17 C12 C18 C14 CONECT C10 4 C1 C5 H10 H10A CONECT C30 4 C31 C29 H30 H30A CONECT C29 4 C30 C34 C37 C25 CONECT C32 4 C31 C33 H32 H32A CONECT C34 4 C29 C33 H34 H34A CONECT C33 4 C32 C34 C38 H33 CONECT C37 4 C35 C29 H37 H37A CONECT C25 4 C24 C29 O3 H25 CONECT C38 4 C35 C33 H38 H38A CONECT O2 2 C3 HO2 CONECT O3 2 C25 HO3 CONECT O1 2 C1 HO1 CONECT H17 1 C17 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H35 1 C35 CONECT H31 1 C31 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H33 1 C33 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H25 1 C25 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO1 1 O1 END HET TT2 90 HETNAM TT2 (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[ HETNAM 2 TT2 (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-y HETNAM 3 TT2 l}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol FORMUL TT2 C35 H52 O3 RESIDUE TT8 49 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 4 N6 H1 H1A H1B CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C1 C6 HN6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT SD 2 CG C5' CONECT CG 4 CB SD HG HGA CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 SD C4' H5' H5'A CONECT OXT 2 C H22 CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H22 1 OXT END HET TT8 49 HETSYN TT8 S-(N6-Methyladenosyl)-L-homocysteine HETNAM TT8 (2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[6-(methylamino)purin HETNAM 2 TT8 -9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]buta HETNAM 3 TT8 noic acid FORMUL TT8 C15 H22 N6 O5 S1 RESIDUE TTA 45 CONECT AS 4 C1 C7 C13 C19 CONECT C1 3 AS C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 3 AS C8 C12 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 AS C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 AS C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET TTA 45 HETNAM TTA TETRAPHENYL-ARSONIUM FORMUL TTA C24 H20 As1 1+ RESIDUE TTB 54 CONECT C 4 C2 H1 H2 H3A CONECT C2 3 C C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C9 CONECT C8 3 C7 O O1 CONECT O 2 C8 HO CONECT O1 1 C8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 H10 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C22 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 4 C15 C18 C19 C20 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C14 C21 C23 C24 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT H1 1 C CONECT H2 1 C CONECT H3A 1 C CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO 1 O CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET TTB 54 HETSYN TTB TTNPB HETNAM TTB 4-[(1E)-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTH HETNAM 2 TTB ALEN-2-YL)PROP-1-ENYL]BENZOIC ACID FORMUL TTB C24 H28 O2 RESIDUE TTC 54 CONECT C25 4 C31 C21 H251 H252 CONECT C31 4 C25 H311 H312 H313 CONECT C21 4 C25 O24 C16 C20 CONECT O24 2 C21 H241 CONECT C16 3 C21 C15 C17 CONECT C20 3 C21 O23 O22 CONECT C15 3 C16 C14 C19 CONECT C17 3 C16 C13 H171 CONECT O23 1 C20 CONECT O22 2 C20 C19 CONECT C14 3 C15 O18 N12 CONECT C19 4 C15 O22 H191 H192 CONECT C13 3 C17 N12 C9 CONECT O18 1 C14 CONECT N12 3 C14 C13 C11 CONECT C9 3 C13 C8 N10 CONECT C11 4 N12 C8 H111 H112 CONECT C8 3 C9 C11 C7 CONECT N10 2 C9 C5 CONECT C7 3 C8 C6 H71 CONECT C5 3 N10 C6 C4 CONECT C6 3 C7 C5 C1 CONECT C4 3 C5 C3 H41 CONECT C1 3 C6 C2 C27 CONECT C3 3 C4 C2 H31 CONECT C2 3 C1 C3 O26 CONECT C27 4 C1 N28 H271 H272 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H291 H292 H293 CONECT C30 4 N28 H301 H302 H303 CONECT O26 2 C2 H261 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H241 1 O24 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H71 1 C7 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H261 1 O26 END HET TTC 54 HETSYN TTC TOPOTECAN, HYCAMTIN HETNAM TTC (S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H HETNAM 2 TTC -PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12 HETNAM 3 TTC H)-DIONE FORMUL TTC C23 H23 N3 O5 RESIDUE TTD 69 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4R H5' H5'' CONECT C4R 4 C5' O4' C3R H4R CONECT O4' 2 C4R C1' CONECT C3R 4 C4R O3R C2' H3R CONECT O3R 2 C3R PB CONECT C2' 4 C3R C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C5A C6 C5T CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C6 4 N1 C5 C6T H6 CONECT PB 4 O3R O5P O4P O5R CONECT O5P 1 PB CONECT O4P 2 PB H4P CONECT O5R 2 PB C5R CONECT C5R 4 O5R C4' H5R1 H5R2 CONECT O4R 2 C1R C4' CONECT C2R 4 C1R C3' H2R1 H2R2 CONECT C1R 4 O4R C2R N1T H1R CONECT N1T 3 C1R C2T C6T CONECT C2T 3 N1T O2T N3T CONECT O2T 1 C2T CONECT N3T 3 C2T C4T HT CONECT C4T 3 N3T O4T C5T CONECT O4T 1 C4T CONECT C5T 4 C5 C4T C5M C6T CONECT C5M 4 C5T H71 H72 H73 CONECT C6T 4 C6 N1T C5T H6T CONECT C4' 4 C5R O4R C3' H4' CONECT C3' 4 C2R C4' O3' H1 CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4R 1 C4R CONECT H3R 1 C3R CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H6 1 C6 CONECT H4P 1 O4P CONECT H5R1 1 C5R CONECT H5R2 1 C5R CONECT H2R1 1 C2R CONECT H2R2 1 C2R CONECT H1R 1 C1R CONECT HT 1 N3T CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6T 1 C6T CONECT H4' 1 C4' CONECT H1 1 C3' CONECT HO3' 1 O3' END HET TTD 69 HETSYN TTD [(3S,4S,9S,10R,12R,15AR,18BS,18CS)-3,7-DIHYDROXY-15A,15 HETSYN 2 TTD B-DIMETHYL-7-OXIDO-13,15,16,18-TETRAOXOHEXADECAHYDRO-1H HETSYN 3 TTD -1,4-EPOXY-9,12-METHANO-6,8,11-TRIOXA-12A,14,17,18A-TET HETSYN 4 TTD RAAZA-7-PHOSPHACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-10- HETSYN 5 TTD YL]METHYL DIHYDROGEN PHOSPHATE HETNAM TTD CIS-SYN CYCLOBUTANE THYMINE DIMER FORMUL TTD C20 H28 N4 O15 P2 RESIDUE TTE 48 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B CC CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT CC 4 PB PG HCC1 HCC2 CONECT PG 4 CC O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT HN3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HOG2 1 O2G CONECT HOG3 1 O3G END HET TTE 48 HETNAM TTE PHOSPHOMETHYL PHOSPHONIC ACID DEOXYTHYMIDYLATE ESTER FORMUL TTE C11 H19 N2 O13 P3 RESIDUE TTF 19 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 S1 C5 CONECT S1 2 C3 C4 CONECT C4 3 C1 S1 H4 CONECT C5 3 C3 O1 C6 CONECT O1 1 C5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 C8 O2 CONECT C8 4 C7 F1 F2 F3 CONECT O2 1 C7 CONECT F1 1 C8 CONECT F2 1 C8 CONECT F3 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 END HET TTF 19 HETSYN TTF 2-THENOYLTRIFLUOROACETONE HETNAM TTF 4,4,4-TRIFLUORO-1-THIEN-2-YLBUTANE-1,3-DIONE FORMUL TTF C8 H5 F3 O2 S1 RESIDUE TTG 57 CONECT C25 4 C31 C21 H251 H252 CONECT C31 4 C25 H311 H312 H313 CONECT C21 4 C25 O24 C16 C20 CONECT O24 2 C21 H241 CONECT C16 3 C21 C15 C17 CONECT C20 3 C21 O23 O22 CONECT C15 3 C16 C14 C19 CONECT C17 3 C16 C13 H171 CONECT O23 1 C20 CONECT O22 2 C20 H22O CONECT C14 3 C15 O18 N12 CONECT C19 4 C15 O19 H191 H192 CONECT C13 3 C17 N12 C9 CONECT O18 1 C14 CONECT N12 3 C14 C13 C11 CONECT C9 3 C13 C8 N10 CONECT C11 4 N12 C8 H111 H112 CONECT C8 3 C9 C11 C7 CONECT N10 2 C9 C5 CONECT C7 3 C8 C6 H71 CONECT C5 3 N10 C6 C4 CONECT C6 3 C7 C5 C1 CONECT C4 3 C5 C3 H41 CONECT C1 3 C6 C2 C27 CONECT C3 3 C4 C2 H31 CONECT C2 3 C1 C3 O26 CONECT C27 4 C1 N28 H271 H272 CONECT N28 3 C27 C29 C30 CONECT C29 4 N28 H291 H292 H293 CONECT C30 4 N28 H301 H302 H303 CONECT O26 2 C2 H261 CONECT O19 2 C19 H19O CONECT H251 1 C25 CONECT H252 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H241 1 O24 CONECT H171 1 C17 CONECT H22O 1 O22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H71 1 C7 CONECT H41 1 C4 CONECT H31 1 C3 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H261 1 O26 CONECT H19O 1 O19 END HET TTG 57 HETSYN TTG HYDROLYZED PRODUCT OF TOPOTECAN HETNAM TTG 2-(1-DIMETHYLAMINOMETHYL-2-HYDROXY-8-HYDROXYMETHYL-9-OX HETNAM 2 TTG O-9,11-DIHYDRO-INDOLIZINO[1,2-B]QUINOLIN-7-YL)-2-HYDROX HETNAM 3 TTG Y-BUTYRIC ACID FORMUL TTG C23 H25 N3 O6 RESIDUE TTH 54 CONECT C20 4 C18 H201 H202 H203 CONECT C19 4 C18 H191 H192 H193 CONECT C18 3 C20 C19 C17 CONECT C17 3 C18 C16 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C14 4 C13 H141 H142 H143 CONECT C13 3 C14 C15 C12 CONECT C15 4 C16 C13 H151 H152 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 HC91 HC92 CONECT C8 3 C9 C10 C7 CONECT C10 4 C8 H101 H102 H103 CONECT C7 3 C8 C6 HC7 CONECT C6 4 C7 C5 HC61 HC62 CONECT C5 4 C6 C3 HC51 HC52 CONECT C3 3 C5 C4 C2 CONECT C4 4 C3 HC41 HC42 HC43 CONECT C2 3 C3 C1 HC2 CONECT C1 4 C2 HC11 HC12 HC13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HC7 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC43 1 C4 CONECT HC2 1 C2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 END HET TTH 54 HETNAM TTH 2,6,10,14-TETRAMETHYL-HEXADECA-2,6,10,14-TETRAENE FORMUL TTH C20 H34 RESIDUE TTI 34 CONECT O3P 2 P HO3P CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 TE5 CONECT C6 4 N1 C5 H6 H6A CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' P CONECT P 4 O3P O5' O1P O2P CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT TE5 1 C5 CONECT HO3P 1 O3P CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO2P 1 O2P END HET TTI 34 HETSYN TTI 5-Tellurium-deoxyuridine-5'-phosphate HETNAM TTI 2'-deoxy-5-telluroxouridine 5'-(dihydrogen phosphate) FORMUL TTI C9 H13 N2 O8 P1 Te1 RESIDUE TTL 25 CONECT OAB 2 CAL HAB CONECT CAL 4 OAB CAJ CAK HAL CONECT CAJ 3 CAL CAF CAI CONECT CAF 3 CAJ CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAI HAE CONECT CAI 3 CAJ CAE CAG CONECT CAG 4 CAI CAH HAG1 HAG2 CONECT CAH 4 CAG CAK HAH1 HAH2 CONECT CAK 4 CAL CAH NAA HAK CONECT NAA 3 CAK HAA1 HAA2 CONECT HAB 1 OAB CONECT HAL 1 CAL CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAK 1 CAK CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET TTL 25 HETSYN TTL TRANS-(1S,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHT HETSYN 2 TTL HALENE, TRANS-(1S,2S)-2-AMINO-1-TETRALOL HETNAM TTL TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL FORMUL TTL C10 H13 N1 O1 RESIDUE TTM 42 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C1Q C4 CONECT C1Q 4 N3 C2Q H1Q H2Q CONECT C2Q 4 C1Q H2 H3Q H4Q CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H1Q 1 C1Q CONECT H2Q 1 C1Q CONECT H2 1 C2Q CONECT H3Q 1 C2Q CONECT H4Q 1 C2Q CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET TTM 42 HETNAM TTM N3-ETHYL-THYMIDINE-5'-MONOPHOSPHATE FORMUL TTM C12 H19 N2 O8 P1 RESIDUE TTN 10 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 O3 H2 CONECT C3 3 C2 O4 O5 CONECT O1 1 C1 CONECT O2 1 C1 CONECT O3 2 C2 HO3 CONECT O4 1 C3 CONECT O5 1 C3 CONECT H2 1 C2 CONECT HO3 1 O3 END HET TTN 10 HETNAM TTN TARTRONATE FORMUL TTN C3 H2 O5 2- RESIDUE TTO 47 CONECT AS 4 C1 C7 C13 C19 CONECT C1 3 AS C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 HC4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT C7 3 AS C8 C12 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 AS C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 AS C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O1 CONECT C22 3 C21 C23 O2 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O1 2 C21 HO1 CONECT O2 2 C22 HO2 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET TTO 47 HETNAM TTO (3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM FORMUL TTO C24 H20 As1 O2 1+ RESIDUE TTP 46 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 HM51 HM52 HM53 CONECT C6 3 N1 C5 H6 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HM51 1 C5M CONECT HM52 1 C5M CONECT HM53 1 C5M CONECT H6 1 C6 END HET TTP 46 HETNAM TTP THYMIDINE-5'-TRIPHOSPHATE FORMUL TTP C10 H17 N2 O14 P3 RESIDUE TTQ 30 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 O2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 N2 CONECT O2 2 CZ2 HO2 CONECT N2 3 CH2 HN21 HN22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HO2 1 O2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HXT 1 OXT END HET TTQ 30 HETNAM TTQ 6-AMINO-7-HYDROXY-L-TRYPTOPHAN FORMUL TTQ C11 H13 N3 O3 RESIDUE TTR 30 CONECT CM 4 CA CL HM1 HM2 CONECT CA 4 CM CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 CL CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CJ1 CE2 CONECT CJ1 3 NE1 OJ1 CN1 CONECT OJ1 1 CJ1 CONECT CN1 4 CJ1 HN1 HN2 HN3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CL 3 CM CD1 OL CONECT OL 1 CL CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HN1 1 CN1 CONECT HN2 1 CN1 CONECT HN3 1 CN1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 END HET TTR 30 HETNAM TTR 9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE FORMUL TTR C14 H13 N1 O2 RESIDUE TTS 42 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OD1 CE1 CONECT OD1 1 CD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 NE2 CZ CONECT NE2 2 CE2 C1 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT C3' 3 C2' C4' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C6' C2 CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C3' C5' O1 CONECT C2 4 C1' C1 H21 H22 CONECT C1 4 NE2 C2 H11 H12 CONECT O1 2 C4' HO1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT HXT 1 OXT END HET TTS 42 HETNAM TTS 3-((3E)-4-HYDROXY-3-{[2-(4-HYDROXYPHENYL)ETHYL]IMINO}-6 HETNAM 2 TTS -OXOCYCLOHEXA-1,4-DIEN-1-YL)ALANINE FORMUL TTS C17 H18 N2 O5 RESIDUE TTT 43 CONECT C1 3 C3 O7 N2 CONECT C3 3 C1 C10 C13 CONECT C8 3 C11 C14 C5 CONECT C9 3 C12 C4 H9 CONECT C10 3 C3 C16 C17 CONECT C11 3 C8 C12 C18 CONECT C12 3 C9 C11 H12 CONECT C13 3 C3 C19 H13 CONECT C14 3 C8 C20 H14 CONECT C16 4 C10 H16 H16A H16B CONECT C19 3 C13 C21 N01 CONECT C20 3 C14 C22 H20 CONECT C21 3 C19 C17 H21 CONECT C22 3 C20 C18 H22 CONECT O7 1 C1 CONECT C17 3 C10 C21 H17 CONECT N01 3 C19 HN01 HN0A CONECT N2 3 C1 C6 HN2 CONECT C6 4 N2 C01 C5 H6 CONECT C01 4 C6 H01 H01A H01B CONECT C5 3 C8 C6 C4 CONECT C18 3 C11 C22 H18 CONECT C4 3 C9 C5 H4 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H17 1 C17 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H18 1 C18 CONECT H4 1 C4 END HET TTT 43 HETNAM TTT 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzami HETNAM 2 TTT de FORMUL TTT C20 H20 N2 O1 RESIDUE TTX 60 CONECT C7 4 N1 H71 H72 H73 CONECT N1 3 C7 C15 C6 CONECT C15 3 N1 C16 C14 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H221 CONECT C21 3 C22 C20 H211 CONECT C20 3 C21 C19 H201 CONECT C19 3 C20 C18 H191 CONECT C18 3 C17 C19 H181 CONECT C6 3 N1 O1 C5 CONECT O1 1 C6 CONECT C5 4 C6 C4 N2 H51 CONECT C4 4 C5 C2 H41 H42 CONECT C2 4 C4 C1 C3 H21 CONECT C1 4 C2 H11 H12 H13 CONECT C3 4 C2 H31 H32 H33 CONECT N2 3 C5 C8 HN21 CONECT C8 3 N2 O2 C9 CONECT O2 1 C8 CONECT C9 4 C8 C10 N3 H91 CONECT C10 4 C9 H101 H102 H103 CONECT N3 3 C9 C11 C12 CONECT C11 4 N3 H111 H112 H113 CONECT C12 3 N3 O3 C13 CONECT O3 1 C12 CONECT C13 4 C12 N4 H131 H132 CONECT N4 3 C13 C14 HN41 CONECT C14 3 C15 N4 O4 CONECT O4 1 C14 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H161 1 C16 CONECT H221 1 C22 CONECT H211 1 C21 CONECT H201 1 C20 CONECT H191 1 C19 CONECT H181 1 C18 CONECT H51 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN21 1 N2 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN41 1 N4 END HET TTX 60 HETSYN TTX 0 HETNAM TTX TENTOXIN FORMUL TTX C22 H30 N4 O4 RESIDUE TTY 21 CONECT OAA 2 CAI H1 CONECT CAI 3 OAA OAC CAK CONECT OAC 1 CAI CONECT CAK 3 CAI CAM CAD CONECT CAM 3 CAK CAJ CAL CONECT CAJ 3 CAM OAB CAF CONECT OAB 1 CAJ CONECT CAF 4 CAJ CAE H2 H3 CONECT CAE 4 CAF CAG H4 H5 CONECT CAG 4 CAE CAL H6 H7 CONECT CAL 3 CAM CAG OAH CONECT OAH 2 CAL CAD CONECT CAD 3 CAK OAH H8 CONECT H1 1 OAA CONECT H2 1 CAF CONECT H3 1 CAF CONECT H4 1 CAE CONECT H5 1 CAE CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAD END HET TTY 21 HETNAM TTY 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid FORMUL TTY C9 H8 O4 RESIDUE TTZ 47 CONECT O7 2 C7 H7 CONECT C7 4 O7 C5 H7C1 H7C2 CONECT C5 4 C7 O5 C4 C6 CONECT O5 2 C5 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 S1 C6 H2 CONECT S1 2 C2 C1 CONECT C6 4 C5 C2 N1 H6 CONECT N1 2 C6 C1 CONECT C1 3 S1 N1 N1' CONECT N1' 3 C1 C1' H1' CONECT C1' 4 N1' C2' O5' HC CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HD CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' H6' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HE CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HF CONECT H7 1 O7 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H5 1 O5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT H1' 1 N1' CONECT HC 1 C1' CONECT H2' 1 C2' CONECT HD 1 O2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H4' 1 C4' CONECT H6' 1 O6' CONECT HE 1 O4' CONECT HF 1 O3' END HET TTZ 47 HETNAM TTZ N-[(3AS,4R,5S,6S,6AS)-4,5,6-TRIHYDROXY-4-(HYDROXYMETHYL HETNAM 2 TTZ )-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]THIAZOL-2-Y HETNAM 3 TTZ L]-ALPHA-D-GLUCOPYRANOSYLAMINE FORMUL TTZ C13 H22 N2 O9 S1 RESIDUE TU0 21 CONECT BR 1 C4 CONECT C4 3 BR C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C7 CONECT C1 3 C2 C6 O13 CONECT O13 2 C1 H13 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 S9 H8 CONECT S9 4 C8 O10 O11 O12 CONECT O10 2 S9 H10 CONECT O11 1 S9 CONECT O12 1 S9 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H13 1 O13 CONECT H8 1 C8 CONECT H10 1 O10 END HET TU0 21 HETNAM TU0 (E)-2-(5-BROMO-2-HYDROXYPHENYL)ETHENESULFONIC ACID FORMUL TU0 C8 H7 Br1 O4 S1 RESIDUE TU1 59 CONECT C4 3 C3 C5 H4 CONECT F2 1 C17 CONECT N1 2 C3 C2 CONECT O1 1 C8 CONECT C3 3 C4 N1 H3 CONECT F3 1 C20 CONECT N2 3 C5 C6 H2 CONECT O2 1 C6 CONECT C2 3 N1 C1 HA CONECT C7 4 N3 C6 C21 H7 CONECT N3 3 C7 C8 HB CONECT C1 3 C2 C5 H1 CONECT N4 3 C23 C24 HC CONECT C5 3 C4 N2 C1 CONECT C6 3 N2 O2 C7 CONECT C8 3 O1 N3 C9 CONECT C9 3 C8 C10 C20 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C19 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 F1 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 F2 C16 C18 CONECT C18 3 C13 C17 H18 CONECT C19 3 C12 C20 H19 CONECT C20 3 F3 C9 C19 CONECT C21 4 C7 C22 H211 H212 CONECT C22 3 C21 C23 C25 CONECT C23 3 N4 C22 H23 CONECT C24 3 N4 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C22 C24 C26 CONECT F1 1 C14 CONECT H2 1 N2 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HA 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HB 1 N3 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HC 1 N4 CONECT H10 1 C10 CONECT H19 1 C19 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H15 1 C15 END HET TU1 59 HETNAM TU1 4-[2,5-bis(fluoranyl)phenyl]-2-fluoranyl-N-[(2R)-3-(1H- HETNAM 2 TU1 indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan HETNAM 3 TU1 -2-yl]benzamide FORMUL TU1 C29 H21 F3 N4 O2 RESIDUE TUB 86 CONECT C1 3 C2 C6 O37 CONECT C2 3 C1 C3 O21 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N8 C23 H7 CONECT N8 3 C7 C9 C42 CONECT C9 4 N8 C10 H9 H9A CONECT C10 4 C5 C9 H10 H10A CONECT C11 3 C12 C16 O43 CONECT C12 3 C11 C13 O36 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 C20 CONECT C16 3 C11 C15 O34 CONECT C17 4 C14 C18 H17 H401 CONECT C18 4 C17 H18 N19 H411 CONECT C20 4 C15 C35 H20 N19 CONECT O21 2 C2 C22 CONECT C22 3 O21 C25 C29 CONECT C23 4 C7 C24 H23 H23A CONECT C24 3 C23 C30 C33 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 C35 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C22 C28 O38 CONECT C30 3 C24 C31 H30 CONECT C31 3 C30 C39 H31 CONECT C32 3 C33 C39 H32 CONECT C33 3 C24 C32 H33 CONECT O34 2 C16 C39 CONECT C35 4 C20 C26 H35 H35A CONECT O36 2 C12 C45 CONECT O37 2 C1 C46 CONECT O38 2 C29 HO38 CONECT C39 3 C31 C32 O34 CONECT C40 4 H40 H40A H40B N19 CONECT C41 4 H41 H41A H41B N19 CONECT C42 4 N8 H42 H42A H42B CONECT O43 2 C11 HO43 CONECT C45 4 O36 H45 H45A H45B CONECT C46 4 O37 H46 H46A H46B CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HO38 1 O38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT HO43 1 O43 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT N19 4 C18 C20 C40 C41 CONECT H401 1 C17 CONECT H411 1 C18 END HET TUB 86 HETSYN TUB d-tubocurarine HETNAM TUB (1beta,1'alpha)-7',12'-dihydroxy-6,6'-dimethoxy-2,2',2' HETNAM 2 TUB -trimethyltubocuraran-2'-ium FORMUL TUB C37 H41 N2 O6 1+ RESIDUE TUC 24 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 N1 H5 CONECT C6 3 C3 C7 O1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 C11 O1 H101 H102 CONECT C11 3 C10 O3 OXT CONECT N1 2 C1 C5 CONECT O1 2 C6 C10 CONECT O3 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT OXT 2 C11 HXT CONECT HXT 1 OXT END HET TUC 24 HETNAM TUC (isoquinolin-5-yloxy)acetic acid FORMUL TUC C11 H9 N1 O3 RESIDUE TUD 79 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT O25 1 C24 CONECT C24 3 C23 O25 N26 CONECT N26 3 C24 C25 H26 CONECT C25 4 N26 C26 H251 H252 CONECT C26 4 C25 S27 H261 H262 CONECT S27 4 C26 O28 O29 O30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT O30 2 S27 H30 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 N26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H30 1 O30 END HET TUD 79 HETSYN TUD 2-(((3ALPHA,5BETA,7ALPHA)-3,7-DIHYDROXY-24-OXOCHOLAN-24 HETSYN 2 TUD -YL)AMINO)ETHANESULFONIC ACID; TAUROCHENODEOXYCHOLATE HETNAM TUD TAUROCHENODEOXYCHOLIC ACID FORMUL TUD C26 H45 N1 O6 S1 RESIDUE TUH 47 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 O26 CONECT C6 3 C5 C1 H6 CONECT C7 3 C4 N8 N11 CONECT C13 3 C15 C12 H13 CONECT C15 3 C13 C16 H15 CONECT C17 3 C14 C16 C18 CONECT C20 3 C18 N19 H20 CONECT C21 4 N19 H21 H21A H21B CONECT C22 4 C24 C2 C23 H22 CONECT C24 4 C22 H24 H24A H24B CONECT C1 3 C6 C2 O25 CONECT C2 3 C22 C1 C3 CONECT C3 3 C4 C2 H3 CONECT N8 3 C7 C9 C12 CONECT C9 3 N8 N10 O27 CONECT N10 3 C9 N11 HN10 CONECT N11 2 C7 N10 CONECT C12 3 C13 N8 C14 CONECT C14 3 C17 C12 H14 CONECT C16 3 C15 C17 N19 CONECT C18 3 C17 C20 H18 CONECT N19 3 C20 C21 C16 CONECT C23 4 C22 H23 H23A H23B CONECT O25 2 C1 HO25 CONECT O26 2 C5 HO26 CONECT O27 1 C9 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H3 1 C3 CONECT HN10 1 N10 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HO25 1 O25 CONECT HO26 1 O26 END HET TUH 47 HETNAM TUH 5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H- HETNAM 2 TUH indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one FORMUL TUH C20 H20 N4 O3 RESIDUE TUI 51 CONECT O21 1 C19 CONECT C19 3 O21 N20 N18 CONECT N20 3 C19 C22 H20 CONECT C22 3 N20 S23 N26 CONECT S23 2 C22 C24 CONECT C24 3 S23 S27 C25 CONECT S27 2 C24 C28 CONECT C28 3 S27 N29 C33 CONECT N29 2 C28 C30 CONECT C30 3 N29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C25 3 C24 N26 H25 CONECT N26 2 C22 C25 CONECT N18 3 C19 C17 H18 CONECT C17 4 N18 C15 H171 H172 CONECT C15 3 C17 N16 N14 CONECT N16 2 C15 C12 CONECT N14 3 C15 C13 H14 CONECT C13 3 N14 C12 H13 CONECT C12 3 N16 C13 C3 CONECT C3 3 C12 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 3 C8 O11 O10 CONECT O11 2 C9 H11 CONECT O10 1 C9 CONECT H11 1 O11 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 N18 CONECT H20 1 N20 CONECT H25 1 C25 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 END HET TUI 51 HETNAM TUI 2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)ME HETNAM 2 TUI THYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID FORMUL TUI C21 H18 N6 O4 S2 RESIDUE TUN 27 CONECT C2 4 C1 H21C H22C H23C CONECT C1 4 C2 O2 H11C H12C CONECT O2 2 C1 P CONECT P 4 O2 O3 N OXT CONECT O3 1 P CONECT N 3 P C3 C5 CONECT C3 4 N C4 H31C H32C CONECT C4 4 C3 H41C H42C H43C CONECT C5 4 N C6 H51C H52C CONECT C6 4 C5 H61C H62C H63C CONECT OXT 2 P HXT CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HXT 1 OXT CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 END HET TUN 27 HETNAM TUN ETHYL HYDROGEN DIETHYLAMIDOPHOSPHATE FORMUL TUN C6 H16 N1 O3 P1 RESIDUE TUO 37 CONECT CAE 3 CAA CAF HAE CONECT CAA 3 CAE CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAG HAC CONECT CAG 3 CAC CAF HAG CONECT CAF 3 CAE CAG CAN CONECT CAN 3 CAF CAM CAO CONECT CAM 3 CAN CAL CAV CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAL SAJ CAT CONECT SAJ 4 CAK OAS OAD NAI CONECT OAS 1 SAJ CONECT OAD 1 SAJ CONECT NAI 3 SAJ HNAI HNAA CONECT CAT 3 CAK CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAM CAU NAW CONECT NAW 3 CAV CAO HNAW CONECT CAO 3 CAN NAW CAP CONECT CAP 3 CAO OAH NAQ CONECT OAH 1 CAP CONECT NAQ 3 CAP NAR H13 CONECT NAR 3 NAQ HNAR H14 CONECT HAE 1 CAE CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HNAI 1 NAI CONECT HNAA 1 NAI CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HNAR 1 NAR CONECT HNAW 1 NAW CONECT H13 1 NAQ CONECT H14 1 NAR END HET TUO 37 HETNAM TUO 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide FORMUL TUO C15 H14 N4 O3 S1 RESIDUE TUR 45 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAV CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAB 2 CAJ HOAB CONECT OAC 2 CAK HOAC CONECT OAG 2 CAR HOAG CONECT OAH 2 CAW HOAH CONECT CAJ 4 OAB CAT HAJ HAJA CONECT CAK 4 OAC CAW HAK HAKA CONECT OAN 2 CAT CAW CONECT CAR 4 OAG CAT CAV HAR CONECT CAT 4 CAJ OAN CAR HAT CONECT CAV 4 O1 CAR CAW HAV CONECT CAW 4 OAH CAK OAN CAV CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAV 1 CAV END HET TUR 45 HETNAM TUR 3-O-alpha-D-glucopyranosyl-alpha-D-fructofuranose FORMUL TUR C12 H22 O11 RESIDUE TUX 71 CONECT C3G 4 C4G C2G O3G H3G CONECT C4G 4 C3G C5G O4G H4G CONECT C5G 4 C4G O5G C6G H5G CONECT C2G 4 C3G C1G CZH H2G CONECT C1G 4 C2G O5G H1G1 H1G2 CONECT O5G 2 C5G C1G CONECT O3G 2 C3G C1A CONECT O1A 1 C1A CONECT C1A 3 O3G O1A C2A CONECT C2A 4 C1A C3A H2A2 H2A3 CONECT C3A 4 C2A C4A H3A3 H3A2 CONECT C4A 4 C3A C5A H4A2 H4A3 CONECT C5A 4 C4A C6A H5A3 H5A2 CONECT C6A 4 C5A C7A H6A2 H6A3 CONECT C7A 4 C6A C8A H7A3 H7A2 CONECT C8A 4 C7A C9A H8A2 H8A3 CONECT C9A 4 C8A CAA H9A3 H9A2 CONECT CAA 4 C9A CBA HAA2 HAA3 CONECT CBA 4 CAA CCA HBA3 HBA2 CONECT CCA 4 CBA CDA HCA2 HCA3 CONECT CDA 4 CCA CEA HDA3 HDA2 CONECT CEA 4 CDA HEA1 HEA2 HEA3 CONECT CZH 4 C2G CYH HZH2 HZH3 CONECT CYH 3 CZH OYH NXH CONECT OYH 1 CYH CONECT NXH 3 CYH OXH HNH1 CONECT OXH 2 NXH HOH1 CONECT O4G 2 C4G HOG4 CONECT C6G 4 C5G O6G H6G2 H6G3 CONECT O6G 2 C6G HOG6 CONECT H3G 1 C3G CONECT H4G 1 C4G CONECT H5G 1 C5G CONECT H2G 1 C2G CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H3A3 1 C3A CONECT H3A2 1 C3A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A3 1 C5A CONECT H5A2 1 C5A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A3 1 C7A CONECT H7A2 1 C7A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT H9A3 1 C9A CONECT H9A2 1 C9A CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HBA3 1 CBA CONECT HBA2 1 CBA CONECT HCA2 1 CCA CONECT HCA3 1 CCA CONECT HDA3 1 CDA CONECT HDA2 1 CDA CONECT HEA1 1 CEA CONECT HEA2 1 CEA CONECT HEA3 1 CEA CONECT HZH2 1 CZH CONECT HZH3 1 CZH CONECT HNH1 1 NXH CONECT HOH1 1 OXH CONECT HOG4 1 O4G CONECT H6G2 1 C6G CONECT H6G3 1 C6G CONECT HOG6 1 O6G END HET TUX 71 HETSYN TUX TU-514 HETNAM TUX 1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY- HETNAM 2 TUX 3-O-MYRISTOYL-D-GLUCITOL FORMUL TUX C22 H41 N1 O7 RESIDUE TV2 37 CONECT N5 3 C17 H5A H5B CONECT C17 3 N5 N3 N4 CONECT N3 2 C17 N1 CONECT N1 3 N3 C7 C8 CONECT C7 3 N1 N4 C5 CONECT N4 2 C17 C7 CONECT C8 3 N1 N2 C9 CONECT N2 2 C8 C4 CONECT C4 3 N2 C3 C5 CONECT C3 3 C4 C2 HA CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C7 C4 C6 CONECT C9 4 C8 C10 H91C H92C CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O2 CONECT C14 3 C13 C15 O1 CONECT C15 3 C10 C14 H15 CONECT O2 2 C13 C16 CONECT C16 4 O2 O1 H161 H162 CONECT O1 2 C14 C16 CONECT H5A 1 N5 CONECT H5B 1 N5 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HA 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 END HET TV2 37 HETNAM TV2 5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]qui HETNAM 2 TV2 nazolin-2-amine FORMUL TV2 C17 H13 N5 O2 RESIDUE TV4 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 N7 CONECT C3 3 C2 C4 BR8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N9 CONECT C6 3 N1 C5 H6 CONECT N7 3 C2 HN7 HN7A CONECT BR8 1 C3 CONECT N9 3 C5 C10 HN9 CONECT C10 3 N9 O11 C12 CONECT O11 1 C10 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 F19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 N20 CONECT C17 3 C12 C16 F18 CONECT F18 1 C17 CONECT F19 1 C13 CONECT N20 3 C16 S21 HN20 CONECT S21 4 N20 O22 O23 C24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT C24 4 S21 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 H26 H26A H26B CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN9 1 N9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET TV4 41 HETNAM TV4 N-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propyl HETNAM 2 TV4 sulfonyl)amino]benzamide FORMUL TV4 C15 H15 Br1 F2 N4 O3 S1 RESIDUE TVN 68 CONECT OBH 2 PBF HOBH CONECT PBF 4 OBH OBI OBG OBE CONECT OBI 1 PBF CONECT OBG 2 PBF HOBG CONECT OBE 2 PBF CBD CONECT CBD 3 OBE CBC CBJ CONECT CBC 3 CBD CBB HBC CONECT CBB 3 CBC CBA HBB CONECT CBJ 3 CBD CBK HBJ CONECT CBK 3 CBJ CBA HBK CONECT CBA 3 CBB CBK CAZ CONECT CAZ 4 CBA CAG HAZ HAZA CONECT CAF 4 CAC CAG HAF HAFA CONECT CAC 3 CAF OAD NAB CONECT OAD 1 CAC CONECT NAB 3 CAC CAA H31 CONECT CAA 4 NAB HAA HAAA H32 CONECT CAG 4 CAZ CAF CAH HAG CONECT CAH 3 CAG OAI NAJ CONECT OAI 1 CAH CONECT NAJ 3 CAH CAK HNAJ CONECT CAK 4 NAJ CAW CAL HAK CONECT CAW 4 CAK CAX CAY HAW CONECT CAX 4 CAW HAX HAXA HAXB CONECT CAY 4 CAW HAY HAYA HAYB CONECT CAL 3 CAK OAM NAN CONECT OAM 1 CAL CONECT NAN 3 CAL CAO HNAN CONECT CAO 4 NAN CAT CAP HAO CONECT CAT 3 CAO OAV NAU CONECT OAV 1 CAT CONECT NAU 3 CAT HNAU HNAA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 3 CAP OAS NAR CONECT OAS 1 CAQ CONECT NAR 3 CAQ HNAR HNAB CONECT HOBH 1 OBH CONECT HOBG 1 OBG CONECT HBC 1 CBC CONECT HBB 1 CBB CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAG 1 CAG CONECT HNAJ 1 NAJ CONECT HAK 1 CAK CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAYB 1 CAY CONECT HNAN 1 NAN CONECT HAO 1 CAO CONECT HNAU 1 NAU CONECT HNAA 1 NAU CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAR 1 NAR CONECT HNAB 1 NAR CONECT H31 1 NAB CONECT H32 1 CAA END HET TVN 68 HETNAM TVN N-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl HETNAM 2 TVN ]butanoyl}-L-valyl-L-aspartamide FORMUL TVN C21 H32 N5 O9 P1 RESIDUE TVP 29 CONECT O 1 C11 CONECT C11 3 O C12 N CONECT C12 4 C11 H121 H122 H123 CONECT N 3 C11 C2 C10 CONECT C2 4 N C1 C3 H2 CONECT C1 4 C2 H11C H12C H13C CONECT C10 3 N C5 C9 CONECT C5 3 C10 C4 C6 CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C2 C4 H31C H32C CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H2 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H9 1 C9 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7 1 C7 END HET TVP 29 HETNAM TVP (2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE FORMUL TVP C12 H15 N1 O1 RESIDUE TW5 73 CONECT O1 1 C1 CONECT C1 3 O1 N1 C7 CONECT N1 3 C1 C2 H1 CONECT C2 3 N1 C3 C6 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 N2 H3 CONECT N2 2 C4 C5 CONECT C5 3 N2 C6 H4 CONECT C6 3 C2 C5 H5 CONECT C7 4 C1 C8 N4 H6 CONECT C8 4 C7 C9 H7 H8 CONECT C9 3 C8 C10 C16 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H9 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 H12 CONECT C15 3 C10 C14 N3 CONECT N3 3 C15 C16 H13 CONECT C16 3 C9 N3 H14 CONECT N4 3 C7 C17 H15 CONECT C17 3 N4 O2 C18 CONECT O2 1 C17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 F1 C20 CONECT F1 1 C19 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 N5 CONECT C22 3 C21 C23 H17 CONECT C23 3 C18 C22 H18 CONECT N5 3 C21 C24 C27 CONECT C24 4 N5 C25 H19 H20 CONECT C25 4 C24 N6 H21 H22 CONECT N6 3 C25 C26 C28 CONECT C26 4 N6 C27 H23 H24 CONECT C27 4 N5 C26 H25 H26 CONECT C28 3 N6 C29 C33 CONECT C29 3 C28 C30 H27 CONECT C30 3 C29 C31 H28 CONECT C31 3 C30 CL1 C32 CONECT CL1 1 C31 CONECT C32 3 C31 C33 H29 CONECT C33 3 C28 C32 H30 CONECT H1 1 N1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 N3 CONECT H14 1 C16 CONECT H15 1 N4 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C29 CONECT H28 1 C30 CONECT H29 1 C32 CONECT H30 1 C33 END HET TW5 73 HETNAM TW5 (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)pro HETNAM 2 TW5 pan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluoro HETNAM 3 TW5 benzamide FORMUL TW5 C33 H30 Cl1 F1 N6 O2 RESIDUE TWL 28 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 O03 H021 H022 CONECT O03 2 C02 C04 CONECT C04 3 O03 C05 O14 CONECT C05 4 C04 C06 C10 H05 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 3 C07 C09 N13 CONECT C09 3 C08 C10 C11 CONECT C10 4 C05 C09 H101 H102 CONECT C11 3 C09 N12 H11 CONECT N12 2 C11 N13 CONECT N13 3 C08 N12 H13 CONECT O14 1 C04 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H05 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H13 1 N13 CONECT H11 1 C11 END HET TWL 28 HETNAM TWL ETHYL (5R)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-5-CARBOXYLATE FORMUL TWL C10 H14 N2 O2 RESIDUE TWN 67 CONECT OAG 1 CAE CONECT CAE 3 OAG OAI CAL CONECT OAI 2 CAE CAJ CONECT CAJ 4 OAI CAM HAJ1 HAJ2 CONECT CAM 4 CAJ CAH HAM1 HAM2 CONECT CAH 4 CAM CAO CAB HAH CONECT CAO 4 CAH HAO1 HAO2 HAO3 CONECT CAB 4 CAH OAA CAC HAB CONECT OAA 2 CAB CAD CONECT CAD 4 OAA CAF HAD1 HAD2 CONECT CAF 4 CAD CAN CAC HAF CONECT CAN 4 CAF HAN1 HAN2 HAN3 CONECT CAC 4 CAB CAF CAK HAC CONECT CAK 4 CAC HAK1 HAK2 HAK3 CONECT CAL 4 CAE CAP HAL1 HAL2 CONECT CAP 4 CAL CAW HAP1 HAP2 CONECT CAW 4 CAP CAS HAW1 HAW2 CONECT CAS 4 CAW CAX HAS1 HAS2 CONECT CAX 4 CAS CAT HAX1 HAX2 CONECT CAT 4 CAX CAU HAT1 HAT2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 4 CAU CAR HAV1 HAV2 CONECT CAR 4 CAV CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAY HAQ1 HAQ2 CONECT CAY 4 CAQ HAY1 HAY2 HAY3 CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAH 1 CAH CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAB 1 CAB CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAF 1 CAF CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT HAC 1 CAC CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY END HET TWN 67 HETNAM TWN (3S)-3-[(2S,3S,4R)-3,4-DIMETHYLTETRAHYDROFURAN-2-YL]BUT HETNAM 2 TWN YL LAURATE FORMUL TWN C22 H42 O3 RESIDUE TWO 23 CONECT O1 1 C7 CONECT C7 3 O1 O2 C5 CONECT O2 2 C7 H1 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 C3 H2 CONECT C3 3 C4 O4 C2 CONECT O4 2 C3 C9 CONECT C9 4 O4 H3 H4 H5 CONECT C2 3 C3 O3 C1 CONECT O3 2 C2 C8 CONECT C8 4 O3 H6 H7 H8 CONECT C1 3 C2 C6 H9 CONECT C6 3 C5 C1 H10 CONECT H1 1 O2 CONECT H2 1 C4 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C1 CONECT H10 1 C6 END HET TWO 23 HETSYN TWO VERATRIC ACID HETNAM TWO 3,4-dimethoxybenzoic acid FORMUL TWO C9 H10 O4 RESIDUE TWT 68 CONECT C1 4 C2 H1C1 H1C2 H1C3 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET TWT 68 HETNAM TWT DOCOSANE FORMUL TWT C22 H46 RESIDUE TX1 44 CONECT C1 3 C2 C6 O20 CONECT C2 3 C1 C3 BR23 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR24 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O17 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 N16 CONECT N16 3 C15 O18 O19 CONECT O17 1 C9 CONECT O18 1 N16 CONECT O19 1 N16 CONECT O20 2 C1 C21 CONECT C21 3 O20 O22 C25 CONECT O22 1 C21 CONECT BR23 1 C2 CONECT BR24 1 C4 CONECT C25 3 C21 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 CL31 CONECT CL31 1 C30 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET TX1 44 HETNAM TX1 2,4-dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)p HETNAM 2 TX1 henyl 2-chlorobenzoate FORMUL TX1 C21 H13 Br2 Cl1 N2 O5 RESIDUE TX2 44 CONECT P 4 N4 O5' OP1 OP3 CONECT S 2 C8' HS CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT N4 3 P C7' HN4 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 4 C5 H7 H7A H7B CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C7' 4 N4 C8' H7' H7'A CONECT C8' 4 S C7' H8' H8'A CONECT OP1 1 P CONECT HS 1 S CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET TX2 44 HETNAM TX2 5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thy HETNAM 2 TX2 midine FORMUL TX2 C12 H20 N3 O7 P1 S1 RESIDUE TX3 45 CONECT C1 3 C2 C6 O20 CONECT C2 3 C1 C3 BR18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR19 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 CL17 CONECT CL17 1 C16 CONECT BR18 1 C2 CONECT BR19 1 C4 CONECT O20 2 C1 C21 CONECT C21 3 O20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C29 CONECT C29 4 C28 H29 H29A H29B CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET TX3 45 HETNAM TX3 2,4-dibromo-6-({[(2-chlorophenyl)carbonyl]amino}methyl) HETNAM 2 TX3 phenyl 2-methylbenzoate FORMUL TX3 C22 H16 Br2 Cl1 N1 O3 RESIDUE TX4 26 CONECT O7 1 P CONECT P 4 O7 O5 O6 O4 CONECT O5 2 P HO5 CONECT O6 2 P HO6 CONECT O4 2 P C4 CONECT C4 4 O4 C3 H41 H42 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 O1 N H1 CONECT O1 2 C1 HO1 CONECT N 3 C1 ON HN CONECT ON 2 N HON CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HN 1 N CONECT HON 1 ON END HET TX4 26 HETNAM TX4 L-THREONOHYDROXAMATE 4-PHOSPHATE FORMUL TX4 C4 H12 N1 O8 P1 RESIDUE TX5 70 CONECT O2 2 C3 HO2 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT O1 2 C1 HO1 CONECT C23 2 C22 C24 CONECT C24 2 C23 C25 CONECT C25 4 C24 C27 C26 O3 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT O3 2 C25 HO3 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO1 1 O1 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO3 1 O3 END HET TX5 70 HETSYN TX5 19-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3, TX522 HETNAM TX5 (1R,3R)-5-((Z)-2-((1R,7AS)-HEXAHYDRO-1-((S)-6-HYDROXY-6 HETNAM 2 TX5 -METHYLHEPT-4-YN-2-YL)-7A-METHYL-1H-INDEN-4(7AH)-YLIDEN HETNAM 3 TX5 E)ETHYLIDENE)CYCLOHEXANE-1,3-DIOL FORMUL TX5 C27 H40 O3 RESIDUE TXA 54 CONECT OXT 2 CX H1 CONECT CX 3 OXT OX CAX CONECT OX 1 CX CONECT CAX 4 CX CBX NX H2 CONECT CBX 4 CAX CGX OGX H3 CONECT CGX 4 CBX H4 H5 H6 CONECT OGX 2 CBX H7 CONECT NX 3 CAX CCA H8 CONECT CCA 3 NX OP2 OCA CONECT OP2 2 CCA P CONECT OCA 1 CCA CONECT P 4 OP2 OP3 OP1 O5' CONECT OP3 2 P H9 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H10 H11 CONECT C4' 4 C5' C3' O4' H12 CONECT C3' 4 C4' O3' C2' H13 CONECT O3' 2 C3' H14 CONECT C2' 4 C3' O2' C1' H15 CONECT O2' 2 C2' H16 CONECT C1' 4 C2' O4' N9 H17 CONECT O4' 2 C4' C1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H18 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H19 H20 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H21 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1 1 OXT CONECT H2 1 CAX CONECT H3 1 CBX CONECT H4 1 CGX CONECT H5 1 CGX CONECT H6 1 CGX CONECT H7 1 OGX CONECT H8 1 NX CONECT H9 1 OP3 CONECT H10 1 C5' CONECT H11 1 C5' CONECT H12 1 C4' CONECT H13 1 C3' CONECT H14 1 O3' CONECT H15 1 C2' CONECT H16 1 O2' CONECT H17 1 C1' CONECT H18 1 C8 CONECT H19 1 N6 CONECT H20 1 N6 CONECT H21 1 C2 END HET TXA 54 HETNAM TXA threonylcarbamoyladenylate FORMUL TXA C15 H21 N6 O11 P1 RESIDUE TXC 43 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CB 4 CG2 CG1 CA HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OAO CONECT O 1 C CONECT OAO 2 C CAI CONECT CAI 4 OAO CAH HAI1 HAI2 CONECT CAH 4 CAI OAN HAH1 HAH2 CONECT OAN 2 CAH CAJ CONECT CAJ 4 OAN N9 HAJ1 HAJ2 CONECT N9 3 CAJ C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H21N H22N CONECT N1 3 C2 C6 H1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT H8 1 C8 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H1 1 N1 END HET TXC 43 HETSYN TXC Valacyclovir HETNAM TXC 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]eth HETNAM 2 TXC yl L-valinate FORMUL TXC C13 H20 N6 O4 RESIDUE TXD 75 CONECT O7N 1 C7N CONECT C7N 3 O7N N7N C3N CONECT N7N 3 C7N H7N1 H7N2 CONECT C3N 4 C7N C2N C4N H3N CONECT C2N 4 C3N N1N H2N1 H2N2 CONECT C4N 3 C3N C5N H4N CONECT C5N 3 C4N C6N H5N CONECT C6N 4 C5N N1N H6N1 H6N2 CONECT N1N 3 C2N C6N C1'A CONECT C1'A 4 N1N O4'A C2'A H1'A CONECT O4'A 2 C1'A C4'A CONECT C2'A 4 C1'A O2'A C3'A H2'A CONECT O2'A 2 C2'A HO2A CONECT C3'A 4 C2'A O3'A C4'A H3'A CONECT O3'A 2 C3'A HO3A CONECT C4'A 4 O4'A C3'A C5'A H4'A CONECT C5'A 4 C4'A O5'A H5'1 H5'2 CONECT O5'A 2 C5'A PN CONECT PN 4 O5'A O1N O2N O3 CONECT O1N 1 PN CONECT O2N 2 PN HO2N CONECT O3 2 PN PA CONECT PA 4 O3 O2P O1P O5' CONECT O2P 2 PA HO2P CONECT O1P 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'A H5'B CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O4' N9A H1' CONECT O4' 2 C4' C1' CONECT N9A 3 C1' C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H6N1 1 C6N CONECT H6N2 1 C6N CONECT H3N 1 C3N CONECT H4N 1 C4N CONECT H5N 1 C5N CONECT H1'A 1 C1'A CONECT H2'A 1 C2'A CONECT HO2A 1 O2'A CONECT H3'A 1 C3'A CONECT HO3A 1 O3'A CONECT H4'A 1 C4'A CONECT H5'1 1 C5'A CONECT H5'2 1 C5'A CONECT HO2N 1 O2N CONECT HO2P 1 O2P CONECT H5'A 1 C5' CONECT H5'B 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A END HET TXD 75 HETNAM TXD 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE FORMUL TXD C21 H31 N7 O14 P2 RESIDUE TXE 75 CONECT O3 2 PA PN CONECT PA 4 O3 O1P O2P O5' CONECT PN 4 O3 O5B O1N O2N CONECT C1B 4 C2B O4B N1N H1'A CONECT C2B 4 C1B C3B O2B H2'A CONECT C3B 4 C2B C4B O3B H3'A CONECT C4B 4 C3B C5B O4B H4'A CONECT C5B 4 C4B O5B H5'A H5'B CONECT O2B 2 C2B H2'B CONECT O3B 2 C3B H3'B CONECT O4B 2 C1B C4B CONECT O5B 2 PN C5B CONECT C1' 4 C2' O4' N9A H1' CONECT N1A 2 C2A C6A CONECT N1N 3 C1B C2N C6N CONECT O1N 2 PN H1N CONECT O1P 2 PA H1P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2A 3 N1A N3A H2A CONECT C2N 4 N1N C3N H2N H2NA CONECT O2N 1 PN CONECT O2P 1 PA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N3A 2 C2A C4A CONECT C3N 4 C2N C4N C7N H3N CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4A 3 N3A C5A N9A CONECT C4N 4 C3N C5N H4N H4NA CONECT C5' 4 C4' O5' H5' H5'C CONECT O5' 2 PA C5' CONECT C5A 3 C4A C6A N7A CONECT C5N 3 C4N C6N H5N CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT C6N 3 N1N C5N H6N CONECT N7A 2 C5A C8A CONECT C7N 3 C3N N7N O7N CONECT N7N 3 C7N HN7N HN7A CONECT O7N 1 C7N CONECT C8A 3 N7A N9A H8A CONECT N9A 3 C1' C4A C8A CONECT H1'A 1 C1B CONECT H2'A 1 C2B CONECT H3'A 1 C3B CONECT H4'A 1 C4B CONECT H5'A 1 C5B CONECT H5'B 1 C5B CONECT H2'B 1 O2B CONECT H3'B 1 O3B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2A 1 C2A CONECT H2N 1 C2N CONECT H2NA 1 C2N CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3N 1 C3N CONECT H4' 1 C4' CONECT H4N 1 C4N CONECT H4NA 1 C4N CONECT H5' 1 C5' CONECT H5'C 1 C5' CONECT H5N 1 C5N CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6N 1 C6N CONECT HN7N 1 N7N CONECT HN7A 1 N7N CONECT H8A 1 C8A CONECT H1N 1 O1N CONECT H1P 1 O1P END HET TXE 75 HETSYN TXE 1,2,3,4-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE HETNAM TXE [[(2R,3S,4R,5R)-5-[(3R)-3-aminocarbonyl-3,4-dihydro-2H- HETNAM 2 TXE pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxid HETNAM 3 TXE anidyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl) HETNAM 4 TXE -3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate FORMUL TXE C21 H31 N7 O14 P2 RESIDUE TXF 62 CONECT O29 2 C26 H29 CONECT C26 3 O29 C25 C27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C23 H28 CONECT C23 3 C24 C28 C11 CONECT C11 3 C23 C12 C8 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 H16 CONECT C8 3 C11 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C5 3 C6 C10 O4 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 N1 H21A H22A CONECT N1 3 C2 C31 C30 CONECT C31 4 N1 H311 H312 H313 CONECT C30 4 N1 H301 H302 H303 CONECT H29 1 O29 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 O16 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET TXF 62 HETSYN TXF GSK5182 HETNAM TXF (Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY- HETNAM 2 TXF 2-PHENYLPENT-1-ENYL)PHENOL FORMUL TXF C27 H31 N1 O3 RESIDUE TXI 34 CONECT N1 3 C6 C8 H1 CONECT O1 1 C3 CONECT C1 4 C3 CL1 H2 H3 CONECT O2 1 C8 CONECT C2 4 C9 H4 H5 H6 CONECT C3 3 O1 C1 C4 CONECT O3 2 C7 H7 CONECT C4 4 C3 C6 H8 H9 CONECT O4 2 C10 H10 CONECT C5 4 C9 H11 H12 H13 CONECT C6 4 N1 C4 H14 H15 CONECT C7 4 O3 C8 C9 H16 CONECT C8 3 N1 O2 C7 CONECT C9 4 C2 C5 C7 C10 CONECT C10 4 O4 C9 H17 H18 CONECT CL1 1 C1 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 O3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 O4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C10 CONECT H18 1 C10 END HET TXI 34 HETNAM TXI (2R)-N-(4-chloro-3-oxobutyl)-2,4-dihydroxy-3,3-dimethyl HETNAM 2 TXI butanamide FORMUL TXI C10 H18 Cl1 N1 O4 RESIDUE TXL 111 CONECT C1 4 C2 C14 C15 O1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 C8 H3 CONECT C4 4 C3 C5 C20 O3 CONECT C5 4 C4 C6 O4 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 O5 H7 CONECT C8 4 C3 C7 C9 C19 CONECT C9 3 C8 C10 O6 CONECT C10 4 C9 C11 O7 H10 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 C18 CONECT C13 4 C12 C14 O8 H13 CONECT C14 4 C1 C13 H141 H142 CONECT C15 4 C1 C11 C16 C17 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C12 H181 H182 H183 CONECT C19 4 C8 H191 H192 H193 CONECT C20 4 C4 O4 H201 H202 CONECT O1 2 C1 HO1 CONECT O2 2 C2 C35 CONECT O3 2 C4 C42 CONECT O4 2 C5 C20 CONECT O5 2 C7 HO5 CONECT O6 1 C9 CONECT O7 2 C10 HO7 CONECT O8 2 C13 C21 CONECT C21 3 O8 O9 C22 CONECT O9 1 C21 CONECT C22 4 C21 O10 C23 H22 CONECT O10 2 C22 HO0 CONECT C23 4 C22 C24 N1 H23 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT N1 3 C23 C30 HN1 CONECT C30 3 N1 O11 O12 CONECT O11 1 C30 CONECT O12 2 C30 C31 CONECT C31 4 O12 C32 C33 C34 CONECT C32 4 C31 H321 H322 H323 CONECT C33 4 C31 H331 H332 H333 CONECT C34 4 C31 H341 H342 H343 CONECT C35 3 O2 O13 C36 CONECT O13 1 C35 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT C42 3 O3 O14 C43 CONECT O14 1 C42 CONECT C43 4 C42 H431 H432 H433 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT H22 1 C22 CONECT HO0 1 O10 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN1 1 N1 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 END HET TXL 111 HETNAM TXL TAXOTERE FORMUL TXL C43 H53 N1 O14 RESIDUE TXN 127 CONECT PV 4 O1V O2V O3E O5C CONECT PY 4 O1Y O2Y O3C O5D CONECT PZ 4 O1Z O2Z O3D O5B CONECT O126 2 C3B HO12 CONECT C1C 4 N1C C4C H1C H1CA CONECT N1C 3 C1C C2C C6C CONECT C1D 4 C2D O4D N9N H1D CONECT C1E 4 C2E O4E N9G H1E CONECT N1G 2 C2G C6G CONECT N1I 2 C2I C6I CONECT N1N 2 C2N C6N CONECT O1V 1 PV CONECT O1Y 1 PY CONECT O1Z 2 PZ HO1Z CONECT C2C 4 N1C C3C H2C H2CA CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D C6D CONECT C2E 4 C1E O2E C3E H2E CONECT O2E 2 C2E C6E CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G HN2G HN2A CONECT C2I 3 N1I N3I H2I CONECT C2N 3 N1N N2N N3N CONECT N2N 3 C2N HN2N HN2B CONECT O2V 2 PV HO2V CONECT O2Y 2 PY HO2Y CONECT O2Z 1 PZ CONECT C3B 4 O126 C4B H3B H3BA CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 PY C3C CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 PZ C3D CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 PV C3E CONECT N3G 2 C2G C4G CONECT N3I 2 C2I C4I CONECT N3N 3 C2N C4N HN3N CONECT C4B 4 C3B C5B H4B H4BA CONECT C4C 4 C1C C3C C5C H4C CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C1E C4E CONECT C4G 3 N3G C5G N9G CONECT C4I 3 N3I C5I C9I CONECT C4N 3 N3N C5N N9N CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PZ C5B CONECT C5C 4 C4C O5C H5C H5CA CONECT O5C 2 PV C5C CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PY C5D CONECT C5E 4 C4E O5E H5E H5EA CONECT O5E 2 C5E HO5E CONECT C5G 3 C4G C6G N7G CONECT C5I 3 C4I C6I N7I CONECT C5N 3 C4N C6N N7N CONECT C6C 4 N1C C9I H6C H6CA CONECT C6D 4 O2D H6D H6DA H6DB CONECT C6E 4 O2E H6E H6EA H6EB CONECT C6G 3 N1G C5G O6G CONECT O6G 1 C6G CONECT C6I 3 N1I C5I N6I CONECT N6I 3 C6I HN6I HN6A CONECT C6N 3 N1N C5N O6N CONECT O6N 1 C6N CONECT N7G 2 C5G C8G CONECT N7I 3 C5I C8I HN7I CONECT N7N 2 C5N C8N CONECT C8G 4 N7G N9G H8G H8GA CONECT C8I 3 N7I C9I H8I CONECT C8N 3 N7N N9N H8N CONECT N9G 3 C1E C4G C8G CONECT C9I 3 C4I C6C C8I CONECT N9N 3 C1D C4N C8N CONECT HO12 1 O126 CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1D 1 C1D CONECT H1E 1 C1E CONECT HO1Z 1 O1Z CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H2D 1 C2D CONECT H2E 1 C2E CONECT HN2G 1 N2G CONECT HN2A 1 N2G CONECT H2I 1 C2I CONECT HN2N 1 N2N CONECT HN2B 1 N2N CONECT HO2V 1 O2V CONECT HO2Y 1 O2Y CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H3C 1 C3C CONECT H3D 1 C3D CONECT H3E 1 C3E CONECT HN3N 1 N3N CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H4C 1 C4C CONECT H4D 1 C4D CONECT H4E 1 C4E CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H5E 1 C5E CONECT H5EA 1 C5E CONECT HO5E 1 O5E CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT H6DB 1 C6D CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT H6EB 1 C6E CONECT HN6I 1 N6I CONECT HN6A 1 N6I CONECT H8G 1 C8G CONECT H8GA 1 C8G CONECT H8I 1 C8I CONECT H8N 1 C8N CONECT HN7I 1 N7I END HET TXN 127 HETNAM TXN (2R,3R,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-y HETNAM 2 TXN l)-2-({[(S)-({(3R,4R)-4-({[(S)-{[(2R,3R,4R,5R)-5-(2-ami HETNAM 3 TXN no-6-oxo-6,8-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)-4 HETNAM 4 TXN -methoxytetrahydrofuran-3-yl]oxy}(hydroxy)phosphoryl]ox HETNAM 5 TXN y}methyl)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)m HETNAM 6 TXN ethyl]pyrrolidin-3-yl}oxy)(hydroxy)phosphoryl]oxy}methy HETNAM 7 TXN l)-4-methoxytetrahydrofuran-3-yl 3-hydroxypropyl hydrog HETNAM 8 TXN en (S)-phosphate FORMUL TXN C37 H52 N15 O20 P3 RESIDUE TXP 80 CONECT O2N 2 PN HO2N CONECT PN 4 O2N O1N O5'A O3 CONECT O1N 1 PN CONECT O5'A 2 PN C5'A CONECT C5'A 4 O5'A C4'A H5'1 H5'2 CONECT C4'A 4 C5'A C3'A O4'A H4'A CONECT C3'A 4 C4'A O3'A C2'A H3'A CONECT O3'A 2 C3'A HO3A CONECT C2'A 4 C3'A O2'A C1'A H2'A CONECT O2'A 2 C2'A HO2' CONECT C1'A 4 C2'A N1N O4'A H1'A CONECT N1N 3 C1'A C6N C2N CONECT C6N 4 N1N C5N H6N1 H6N2 CONECT C5N 3 C6N C4N H5N CONECT C4N 3 C5N C3N H4N CONECT C3N 4 C4N C7N C2N H3N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H7N1 H7N2 CONECT C2N 4 N1N C3N H2N1 H2N2 CONECT O4'A 2 C4'A C1'A CONECT O3 2 PN PA CONECT PA 4 O3 O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'A H5'B CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9A H1' CONECT C2' 4 C3' C1' O2' H2' CONECT O2' 2 C2' P2 CONECT P2 4 O2' OP3 OP2 OP1 CONECT OP3 2 P2 HOP3 CONECT OP2 2 P2 HOP2 CONECT OP1 1 P2 CONECT N9A 3 C1' C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT HO2N 1 O2N CONECT H5'1 1 C5'A CONECT H5'2 1 C5'A CONECT H4'A 1 C4'A CONECT H3'A 1 C3'A CONECT HO3A 1 O3'A CONECT H2'A 1 C2'A CONECT HO2' 1 O2'A CONECT H1'A 1 C1'A CONECT H6N1 1 C6N CONECT H6N2 1 C6N CONECT H5N 1 C5N CONECT H4N 1 C4N CONECT H7N1 1 N7N CONECT H7N2 1 N7N CONECT H2N1 1 C2N CONECT H2N2 1 C2N CONECT H3N 1 C3N CONECT HO2A 1 O2A CONECT H5'A 1 C5' CONECT H5'B 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A END HET TXP 80 HETNAM TXP 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHO HETNAM 2 TXP SPHATE FORMUL TXP C21 H32 N7 O17 P3 RESIDUE TXQ 28 CONECT O18 1 C9 CONECT C9 3 O18 C8 C2 CONECT C8 3 C9 C13 C7 CONECT C13 3 C8 O17 C12 CONECT O17 2 C13 HO17 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C14 H11 CONECT C14 3 C11 O16 C7 CONECT O16 2 C14 HO16 CONECT C7 3 C8 C14 C10 CONECT C10 3 C7 O19 C1 CONECT O19 1 C10 CONECT C2 3 C9 C1 C3 CONECT C1 3 C10 C2 C6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O20 C6 CONECT O20 2 C5 HO20 CONECT C6 3 C1 C5 O15 CONECT O15 2 C6 HO15 CONECT HO17 1 O17 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HO16 1 O16 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO20 1 O20 CONECT HO15 1 O15 END HET TXQ 28 HETSYN TXQ 1,2,5,8-tetrahydroxy-anthraquinone HETNAM TXQ 1,2,5,8-tetrahydroxyanthracene-9,10-dione FORMUL TXQ C14 H8 O6 RESIDUE TXS 42 CONECT C21 4 C22 N25 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 N25 H24 H24A CONECT N25 3 C21 C24 C5' CONECT C5' 4 N25 C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT HN3 1 N3 END HET TXS 42 HETSYN TXS 5'-deoxy-5'-pyrrolidin-1-ylthymidine HETNAM TXS 1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofu HETNAM 2 TXS ranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione FORMUL TXS C14 H21 N3 O4 RESIDUE TXT 110 CONECT C1A 4 C2A N4B C7A H1A CONECT C1B 4 C2B O4C O5B H1B CONECT C1C 4 C2C O4D O5C H1C CONECT C1D 4 C2D O4E O5D H1D CONECT C1E 4 O1E C2E O5E H1E CONECT O1E 2 C1E HO1E CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2E 4 C1E O2E C3E H2E CONECT O2E 2 C2E HO2E CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C3E 4 C2E O3E C4E H3E CONECT O3E 2 C3E HO3E CONECT C4A 4 C3A O4A C5A H4A CONECT O4A 2 C4A HO4A CONECT C4B 4 C3B N4B C5B H4B CONECT N4B 3 C1A C4B HN4B CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1B C4C CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1C C4D CONECT C4E 4 C3E O4E C5E H4E CONECT O4E 2 C1D C4E CONECT C5A 4 C4A C6A C7A H5A CONECT C5B 4 C4B O5B C6B H5B CONECT O5B 2 C1B C5B CONECT C5C 4 C4C O5C C6C H5C CONECT O5C 2 C1C C5C CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C5E 4 C4E O5E C6E H5E CONECT O5E 2 C1E C5E CONECT C6A 4 C5A O6A H6A H6AA CONECT O6A 2 C6A HO6A CONECT C6B 4 C5B H6B H6BA H6BB CONECT C6C 4 C5C O6C H6C H6CA CONECT O6C 2 C6C HO6C CONECT C6D 4 C5D O6D H6D H6DA CONECT O6D 2 C6D HO6D CONECT C6E 4 C5E O6E H6E H6EA CONECT O6E 2 C6E HO6E CONECT C7A 4 C1A C5A H7A H7AA CONECT H1A 1 C1A CONECT H1B 1 C1B CONECT H1C 1 C1C CONECT H1D 1 C1D CONECT H1E 1 C1E CONECT HO1E 1 O1E CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2E 1 C2E CONECT HO2E 1 O2E CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H4B 1 C4B CONECT HN4B 1 N4B CONECT H4C 1 C4C CONECT H4D 1 C4D CONECT H4E 1 C4E CONECT H5A 1 C5A CONECT H5B 1 C5B CONECT H5C 1 C5C CONECT H5D 1 C5D CONECT H5E 1 C5E CONECT H6A 1 C6A CONECT H6AA 1 C6A CONECT HO6A 1 O6A CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT H6BB 1 C6B CONECT H6C 1 C6C CONECT H6CA 1 C6C CONECT HO6C 1 O6C CONECT H6D 1 C6D CONECT H6DA 1 C6D CONECT HO6D 1 O6D CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT HO6E 1 O6E CONECT H7A 1 C7A CONECT H7AA 1 C7A END HET TXT 110 HETNAM TXT 4,6-dideoxy-4-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hy HETNAM 2 TXT droxymethyl)cyclohexyl]amino}-alpha-D-allopyranosyl-(1- HETNAM 3 TXT >4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosy HETNAM 4 TXT l-(1->4)-alpha-D-glucopyranose FORMUL TXT C31 H55 N1 O23 RESIDUE TXW 29 CONECT C5 3 C6 C4 H5 CONECT C7 3 C6 C13 C8 CONECT C6 3 C5 C7 N12 CONECT C4 3 C5 C3 N14 CONECT C13 3 C7 C15 N14 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N12 O11 CONECT C15 4 C13 H151 H152 H153 CONECT C1 4 C2 H11C H12C H13C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C1 C3 H21C H22C CONECT N14 2 C4 C13 CONECT N12 3 C6 C10 H12 CONECT O11 1 C10 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H12 1 N12 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H9 1 C9 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 END HET TXW 29 HETNAM TXW 5-methyl-7-propyl-1,6-naphthyridin-2(1H)-one FORMUL TXW C12 H14 N2 O1 RESIDUE TXY 27 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H6 H7 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H8 CONECT CD2 4 CG CE2 H9 H10 CONECT CE1 3 CD1 CZ H11 CONECT CE2 4 CD2 CZ OE2 H12 CONECT CZ 3 CE1 CE2 OZ CONECT OE2 2 CE2 H13 CONECT OZ 2 CZ H14 CONECT OXT 2 C H3 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CD1 CONECT H9 1 CD2 CONECT H10 1 CD2 CONECT H11 1 CE1 CONECT H12 1 CE2 CONECT H13 1 OE2 CONECT H14 1 OZ CONECT H3 1 OXT END HET TXY 27 HETNAM TXY 3-[(5S)-4,5-dihydroxycyclohexa-1,3-dien-1-yl]-L-alanine FORMUL TXY C9 H13 N1 O4 RESIDUE TXZ 40 CONECT C 3 O CA OXT CONECT N 3 C1 CA HN CONECT O 1 C CONECT P 4 O1P O2P O3P O4P CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 S6 H6 H6A CONECT S6 2 C6 HS6 CONECT CA 4 C N CB HA CONECT CB 4 CA CG O4P HB CONECT CG 4 CB HG HGA HGB CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT O4P 2 P CB CONECT OXT 2 C HOXT CONECT HN 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HS6 1 S6 CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HGB 1 CG CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT HOXT 1 OXT END HET TXZ 40 HETNAM TXZ O-phosphono-N-(6-sulfanylhexanoyl)-L-threonine FORMUL TXZ C10 H20 N1 O7 P1 S1 RESIDUE TY0 39 CONECT N 3 C2 H H2 CONECT O 1 C CONECT O2 2 C6 C8 CONECT O3 2 C4 H1 CONECT C1 4 C2 C5 H3 H4 CONECT C2 4 N C1 C H5 CONECT C 3 O C2 C4 CONECT C4 4 O3 C H6 H7 CONECT C5 3 C1 C9 C10 CONECT C6 3 O2 C11 C12 CONECT C7 4 C8 H8 H9 H10 CONECT C8 4 O2 C7 C13 C14 CONECT C9 3 C5 C11 H11 CONECT C10 3 C5 C12 H12 CONECT C11 3 C6 C9 H13 CONECT C12 3 C6 C10 H14 CONECT C13 4 C8 H15 H16 H17 CONECT C14 4 C8 H18 H19 H20 CONECT H 1 N CONECT H1 1 O3 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H2 1 N END HET TY0 39 HETSYN TY0 Z-Phe-Tyr(OBut)-COCHO HETNAM TY0 (3S)-3-amino-4-(4-tert-butoxyphenyl)-1-hydroxybutan-2-o HETNAM 2 TY0 ne FORMUL TY0 C14 H21 N1 O3 RESIDUE TY1 36 CONECT N 3 CA H H2 CONECT CG 3 CZ CD1 CD2 CONECT OH 2 CL CBL CONECT CL 3 OH CE1 CE2 CONECT CZ 4 CG CA HZ HZA CONECT CAA 4 CBL HAA HAAA HAAB CONECT CAB 4 CBL HAB HABA HABB CONECT CAC 4 CBL HAC HACA HACB CONECT CBL 4 OH CAA CAB CAC CONECT C 3 CA O OXT CONECT CA 4 N CZ C HA CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CL CD1 HE1 CONECT CE2 3 CL CD2 HE2 CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HZ 1 CZ CONECT HZA 1 CZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT END HET TY1 36 HETNAM TY1 O-tert-butyl-L-tyrosine FORMUL TY1 C13 H19 N1 O3 RESIDUE TY2 26 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C CB HB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HA1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HA CONECT CD2 3 CG CE2 HC CONECT CE1 3 CD1 CZ HD CONECT CE2 3 CD2 CZ NE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT NE2 3 CE2 HE21 HE22 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HA2 1 N CONECT HB 1 CA CONECT HA1 1 CB CONECT HB2 1 CB CONECT HOT 1 OXT CONECT HA 1 CD1 CONECT HC 1 CD2 CONECT HD 1 CE1 CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HH 1 OH END HET TY2 26 HETNAM TY2 3-AMINO-L-TYROSINE FORMUL TY2 C9 H12 N2 O3 RESIDUE TY3 25 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ OE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OE2 2 CE2 HE2 CONECT OXT 2 C HOT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HOT 1 OXT CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 OE2 CONECT HH 1 OH END HET TY3 25 HETNAM TY3 3-HYDROXY-L-TYROSINE FORMUL TY3 C9 H11 N1 O4 RESIDUE TY4 45 CONECT C1 3 C2 C6 O20 CONECT C2 3 C1 C3 C18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 BR19 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 CL17 CONECT CL17 1 C16 CONECT C18 4 C2 H18 H18A H18B CONECT BR19 1 C4 CONECT O20 2 C1 C21 CONECT C21 3 O20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 CL30 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 CL29 CONECT CL29 1 C28 CONECT CL30 1 C26 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 END HET TY4 45 HETNAM TY4 4-bromo-2-({[(2-chlorophenyl)carbonyl]amino}methyl)-6-m HETNAM 2 TY4 ethylphenyl 2,4-dichlorobenzoate FORMUL TY4 C22 H15 Br1 Cl3 N1 O3 RESIDUE TY5 37 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB H32 CONECT N 3 CA H H2 CONECT CB 4 CA CG H41 H41A CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 H43 CONECT CE2 3 CD2 CZ H44 CONECT CZ 3 CE2 CE1 OH CONECT CE1 3 CZ CD1 H46 CONECT CD1 3 CG CE1 H47 CONECT OH 2 CZ C49 CONECT C49 4 OH C50 H49 H49A CONECT C50 3 C49 C51 C55 CONECT C51 3 C50 C52 H51 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C50 C54 H55 CONECT H32 1 CA CONECT H 1 N CONECT H41 1 CB CONECT H41A 1 CB CONECT H43 1 CD2 CONECT H44 1 CE2 CONECT H46 1 CE1 CONECT H47 1 CD1 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET TY5 37 HETNAM TY5 O-benzyl-L-tyrosine FORMUL TY5 C16 H17 N1 O3 RESIDUE TY8 28 CONECT C 3 CA O OXT CONECT N 3 CA HN HNA CONECT C1 3 C2 C6 CB CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 O2A CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 O4A CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 H4 CONECT C6 3 C1 C5 H6 CONECT CA 4 C N CB HA CONECT CB 4 C1 CA HB HBA CONECT O2A 2 O2 HO2A CONECT O4A 2 O4 HO4A CONECT O 1 C CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H3 1 C3 CONECT H4 1 O5 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HO2A 1 O2A CONECT HO4A 1 O4A CONECT HXT 1 OXT END HET TY8 28 HETNAM TY8 2,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine FORMUL TY8 C9 H11 N1 O7 RESIDUE TY9 28 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT C1 3 C2 C6 CB CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 O3A CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 O4A CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 H61 CONECT C6 3 C1 C5 H6 CONECT CA 4 C N CB HA CONECT CB 4 C1 CA HB HBA CONECT O3A 2 O3 HO3A CONECT O4A 2 O4 HO4A CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H61 1 O5 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HO3A 1 O3A CONECT HO4A 1 O4A CONECT HXT 1 OXT END HET TY9 28 HETNAM TY9 3,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine FORMUL TY9 C9 H11 N1 O7 RESIDUE TYA 58 CONECT OPP 2 P C CONECT P 4 OPP O1P O2P O5' CONECT O1P 1 P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H61 H62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT NH2 3 CA HN1 HN2 CONECT CA 4 NH2 C CB HA CONECT C 4 OPP CA H1 H2A CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H2 1 C2 CONECT HN1 1 NH2 CONECT HN2 1 NH2 CONECT HA 1 CA CONECT H1 1 C CONECT H2A 1 C CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH END HET TYA 58 HETNAM TYA PHOSPHORIC ACID 2-AMINO-3-(4-HYDROXY-PHENYL)-PROPYL EST HETNAM 2 TYA ER ADENOSIN-5'YL ESTER FORMUL TYA C19 H24 N6 O8 P1 1- RESIDUE TYB 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O HC CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH END HET TYB 23 HETNAM TYB TYROSINAL FORMUL TYB C9 H11 N1 O2 RESIDUE TYC 25 CONECT N 3 CA H0 H CONECT CA 4 N C CB HA CONECT C 3 CA O NXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT OH 2 CZ HH CONECT CZ 3 CE1 CE2 OH CONECT NXT 3 C HT21 HT22 CONECT H0 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HT21 1 NXT CONECT HT22 1 NXT END HET TYC 25 HETNAM TYC L-TYROSINAMIDE FORMUL TYC C9 H12 N2 O2 RESIDUE TYD 41 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H51 H52 H53 CONECT C6 3 N1 C5 H6 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H51 1 C5M CONECT H52 1 C5M CONECT H53 1 C5M CONECT H6 1 C6 END HET TYD 41 HETNAM TYD THYMIDINE-5'-DIPHOSPHATE FORMUL TYD C10 H16 N2 O11 P2 RESIDUE TYE 25 CONECT C 4 O CA H HA CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT CA 4 C N CB HAA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOH 1 OH CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET TYE 25 HETSYN TYE tyrosinol HETNAM TYE 4-[(2S)-2-amino-3-hydroxypropyl]phenol FORMUL TYE C9 H13 N1 O2 RESIDUE TYF 23 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C7 HO3 CONECT C4 3 C3 C5 C9 CONECT O4 2 C2 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 O3 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 END HET TYF 23 HETNAM TYF (2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid FORMUL TYF C9 H10 O4 RESIDUE TYI 24 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ I1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ I2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT I1 1 CE1 CONECT I2 1 CE2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT HXT 1 OXT END HET TYI 24 HETNAM TYI 3,5-DIIODOTYROSINE FORMUL TYI C9 H9 I2 N1 O3 RESIDUE TYJ 29 CONECT N 3 CA CN H2 CONECT CA 4 N C CB7 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CN 4 N HCN1 HCN2 HCN3 CONECT CB7 4 CA CG5 HB14 HB26 CONECT CG5 3 CB7 CD12 CD21 CONECT CD12 3 CG5 CE11 OG1 CONECT CD21 3 CG5 CE21 HD23 CONECT CE11 3 CD12 CZ1 HE12 CONECT CE21 3 CD21 CZ1 OZ CONECT CZ1 3 CE11 CE21 OH1 CONECT OZ 2 CE21 HOZ CONECT OH1 2 CZ1 HO1 CONECT HA 1 CA CONECT HCN1 1 CN CONECT HCN2 1 CN CONECT HCN3 1 CN CONECT HB14 1 CB7 CONECT HB26 1 CB7 CONECT HD23 1 CD21 CONECT HE12 1 CE11 CONECT HOZ 1 OZ CONECT HO1 1 OH1 CONECT H2 1 N CONECT OXT 2 C HXT CONECT OG1 2 CD12 HG1 CONECT HXT 1 OXT CONECT HG1 1 OG1 END HET TYJ 29 HETNAM TYJ 2,5-dihydroxy-N-methyl-L-tyrosine FORMUL TYJ C10 H13 N1 O5 RESIDUE TYK 141 CONECT C19 4 C20 C6 H191 H192 CONECT C20 3 C19 O20 H20 CONECT O20 1 C20 CONECT C1 3 C2 O1 O15 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C18 H4 CONECT C5 4 C4 C6 O1A H5 CONECT C6 4 C19 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C21 H8 CONECT C9 3 C8 C10 O9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C22 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 C23 H14 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT C21 4 C8 H211 H212 H213 CONECT C22 4 C12 H221 H222 H223 CONECT C23 4 C14 O1C H231 H232 CONECT O1 1 C1 CONECT O3 2 C3 H03 CONECT O9 1 C9 CONECT O15 2 C1 C15 CONECT C1A 4 C2A O1A O5A HC1A CONECT C2A 4 C1A C3A O2A HC2A CONECT C3A 4 C2A C4A N3A HC3A CONECT C4A 4 C3A C5A O4A HC4A CONECT C5A 4 C4A C6A O5A HC5A CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C7A 4 N3A H7A1 H7A2 H7A3 CONECT C8A 4 N3A H8A1 H8A2 H8A3 CONECT O1A 2 C5 C1A CONECT O2A 2 C2A H02A CONECT N3A 3 C3A C7A C8A CONECT O4A 2 C4A C1B CONECT O5A 2 C1A C5A CONECT C1B 4 O4A C2B O5B HC1B CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B C7B O3B CONECT C4B 4 C3B C5B O4B HC4B CONECT C5B 4 C4B C6B O5B HC5B CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C7B 4 C3B H7B1 H7B2 H7B3 CONECT O3B 2 C3B H03B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT C1C 4 C2C O1C O5C HC1C CONECT C2C 4 C1C C3C O2C HC2C CONECT C3C 4 C2C C4C O3C HC3C CONECT C4C 4 C3C C5C O4C HC4C CONECT C5C 4 C4C C6C O5C HC5C CONECT C6C 4 C5C H6C1 H6C2 H6C3 CONECT C7C 4 O2C H7C1 H7C2 H7C3 CONECT C8C 4 O3C H8C1 H8C2 H8C3 CONECT O1C 2 C23 C1C CONECT O2C 2 C2C C7C CONECT O3C 2 C3C C8C CONECT O4C 2 C4C H04C CONECT O5C 2 C1C C5C CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H03 1 O3 CONECT HC1A 1 C1A CONECT HC2A 1 C2A CONECT HC3A 1 C3A CONECT HC4A 1 C4A CONECT HC5A 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT H02A 1 O2A CONECT HC1B 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT HC4B 1 C4B CONECT HC5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT H03B 1 O3B CONECT HO4B 1 O4B CONECT HC1C 1 C1C CONECT HC2C 1 C2C CONECT HC3C 1 C3C CONECT HC4C 1 C4C CONECT HC5C 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H6C3 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H7C3 1 C7C CONECT H8C1 1 C8C CONECT H8C2 1 C8C CONECT H8C3 1 C8C CONECT H04C 1 O4C END HET TYK 141 HETNAM TYK TYLOSIN FORMUL TYK C46 H77 N1 O17 RESIDUE TYL 20 CONECT C1 3 C2 C6 N CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N 3 C1 C HN CONECT C 3 N CM O CONECT CM 4 C HM1 HM2 HM3 CONECT O4 2 C4 HO4 CONECT O 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HO4 1 O4 END HET TYL 20 HETNAM TYL N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENOL) FORMUL TYL C8 H9 N1 O2 RESIDUE TYM 61 CONECT P 4 O1P O2P O5' OPP CONECT O1P 2 P H1PO CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4'C CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1'C CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 HC2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 HC8 CONECT C2' 4 C1' O2' C3' H2'C CONECT O2' 2 C2' H2'O CONECT C3' 4 C4' C2' O3' H3'C CONECT O3' 2 C3' H3'O CONECT NH3 3 CA HH31 HH32 CONECT CA 4 NH3 CB C HCA CONECT CB 4 CA CG HCB1 HCB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3C CONECT CD1 3 CG NE1 HD1C CONECT NE1 3 CE2 CD1 HE1N CONECT CZ2 3 CE2 CH2 HZ2C CONECT CZ3 3 CE3 CH2 HZ3C CONECT CH2 3 CZ2 CZ3 HH2C CONECT C 3 CA O OPP CONECT O 1 C CONECT OPP 2 P C CONECT H1PO 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'C 1 C4' CONECT H1'C 1 C1' CONECT HC2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HC8 1 C8 CONECT H2'C 1 C2' CONECT H2'O 1 O2' CONECT H3'C 1 C3' CONECT H3'O 1 O3' CONECT HH31 1 NH3 CONECT HH32 1 NH3 CONECT HCA 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HE3C 1 CE3 CONECT HD1C 1 CD1 CONECT HE1N 1 NE1 CONECT HZ2C 1 CZ2 CONECT HZ3C 1 CZ3 CONECT HH2C 1 CH2 END HET TYM 61 HETNAM TYM TRYPTOPHANYL-5'AMP FORMUL TYM C21 H24 N7 O8 P1 RESIDUE TYN 39 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OC CONECT OC 2 CZ C5 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT O1 2 N1 N2 CONECT N1 3 O1 C1 HN1 CONECT N2 3 O1 C6 HN2 CONECT N3 3 C2 HN31 HN32 CONECT C1 3 N1 C2 C6 CONECT C2 3 N3 C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 OC C4 C6 CONECT C6 3 N2 C1 C5 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H3 1 C3 CONECT H4 1 C4 END HET TYN 39 HETNAM TYN AMINOBENZOFURAZAN-O-TYROSINE FORMUL TYN C15 H16 N4 O4 RESIDUE TYO 28 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 OE1 HE1 CONECT OE1 2 CE1 HOE1 CONECT CD2 3 CG CE2 HD21 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 OH HZ CONECT OH 2 CZ OH1 CONECT OH1 2 OH HOH1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOE1 1 OE1 CONECT HD21 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HOH1 1 OH1 CONECT HXT 1 OXT END HET TYO 28 HETNAM TYO (4Z,6E)-2-AMINO-7-HYDROPEROXY-4-[(E)-2-HYDROXYVINYL]HEP HETNAM 2 TYO TA-4,6-DIENOIC ACID FORMUL TYO C9 H13 N1 O5 RESIDUE TYP 35 CONECT N 3 CA CP H CONECT CA 4 N C CB HA CONECT C 3 CA O NP CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CD2 3 CG CE2 HD2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT NP 3 C CAP CDP CONECT CAP 4 NP CP CBP HAP CONECT CP 3 N CAP OP CONECT OP 1 CP CONECT CBP 4 CAP CGP HBP1 HBP2 CONECT CGP 4 CBP CDP HGP1 HGP2 CONECT CDP 4 NP CGP HDP1 HDP2 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT HAP 1 CAP CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HGP1 1 CGP CONECT HGP2 1 CGP CONECT HDP1 1 CDP CONECT HDP2 1 CDP END HET TYP 35 HETSYN TYP (3S,8AR)-3-(4-HYDROXYBENZYL)HEXAHYDROPYRROLO[1,2-A]PYRA HETSYN 2 TYP ZINE-1,4-DIONE HETNAM TYP CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR FORMUL TYP C14 H16 N2 O3 RESIDUE TYQ 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 OZ CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ N5 CONECT CZ 3 CE1 CE2 OH CONECT OZ 2 CD1 HZ CONECT N5 3 CE2 HN51 HN52 CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HZ 1 OZ CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HH 1 OH CONECT HXT 1 OXT END HET TYQ 27 HETNAM TYQ 3-AMINO-6-HYDROXY-TYROSINE FORMUL TYQ C9 H12 N2 O4 RESIDUE TYR 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HXT 1 OXT END HET TYR 24 HETNAM TYR TYROSINE FORMUL TYR C9 H11 N1 O3 RESIDUE TYS 28 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ S CONECT S 4 OH O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO3 1 O3 CONECT HXT 1 OXT END HET TYS 28 HETNAM TYS O-SULFO-L-TYROSINE FORMUL TYS C9 H11 N1 O6 S1 RESIDUE TYT 44 CONECT N1 3 C1 H1 H2 CONECT C1 4 N1 C2 C3 H3 CONECT C2 3 C1 O1 O2 CONECT O1 2 C2 H19 CONECT O2 1 C2 CONECT C3 4 C1 C4 H4 H5 CONECT C4 4 C3 C5 C18 H6 CONECT C5 3 C4 O3 C6 CONECT O3 1 C5 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 O4 C8 CONECT O4 2 C7 H20 CONECT C8 3 C7 N2 C18 CONECT N2 2 C8 C9 CONECT C9 4 N2 C10 C11 H8 CONECT C10 4 C9 C11 H9 H10 CONECT C11 4 C9 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C12 C16 H16 CONECT C18 4 C4 C8 H17 H18 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C1 CONECT H19 1 O1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H20 1 O4 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C18 END HET TYT 44 HETSYN TYT 2-AMINO-3-[4-HYDROXY-6-OXO-3-(2-PHENYL-CYCLOPROPYLIMINO HETSYN 2 TYT )-CYCLOHEXA-1,4-DIENYL]-PROPIONIC ACID HETNAM TYT TYROSINE DERIVATIVE FORMUL TYT C18 H20 N2 O4 RESIDUE TYU 33 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 4 N1 C5 H61 H62 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C6 C4 H51 H52 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' END HET TYU 33 HETSYN TYU 1-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL) HETSYN 2 TYU -4- HYDROXY-TETRAHYDRO-PYRIMIDIN-2-ONE HETNAM TYU TETRAHYDROURIDINE FORMUL TYU C9 H16 N2 O6 RESIDUE TYV 22 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 END HET TYV 22 HETNAM TYV TYVELOSE FORMUL TYV C6 H12 O4 RESIDUE TYW 26 CONECT C 4 O CA OXT H1 CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOH 1 OH CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO 1 O CONECT HXT 1 OXT CONECT H1 1 C END HET TYW 26 HETNAM TYW (2S)-2-amino-3-(4-hydroxyphenyl)propane-1,1-diol FORMUL TYW C9 H13 N1 O3 RESIDUE TYX 31 CONECT N 3 CA HN1A HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB C8 CONECT C6 3 C5 C1 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C7 3 C8 O1 N1 CONECT C8 4 SG C7 H81 H82 CONECT C3 3 C4 N1 C2 CONECT C1 3 C6 C2 H1 CONECT O1 1 C7 CONECT N1 3 C7 C3 HN1 CONECT C2 3 C3 C1 H2 CONECT OXT 2 C HOXT CONECT HN1A 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HOXT 1 OXT END HET TYX 31 HETNAM TYX S-(2-ANILINO-2-OXOETHYL)-L-CYSTEINE FORMUL TYX C11 H14 N2 O3 S1 RESIDUE TYY 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 OZ CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ N5 CONECT CZ 3 CE1 CE2 OH CONECT OZ 1 CD1 CONECT N5 2 CE2 HN5 CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HN5 1 N5 CONECT HH 1 OH CONECT HXT 1 OXT END HET TYY 25 HETNAM TYY 3-(4-HYDROXY-3-IMINO-6-OXO-CYCLOHEXA-1,4-DIENYL)-ALANIN HETNAM 2 TYY E FORMUL TYY C9 H10 N2 O4 RESIDUE TYZ 22 CONECT O1 1 C7 CONECT O2 2 C7 H1 CONECT C7 3 O1 O2 C3 CONECT C3 3 C7 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 N CONECT C1 3 C6 C2 HA CONECT C2 3 C3 C1 H2 CONECT C8 3 N O4 C9 CONECT N 3 C6 C8 HN CONECT O4 1 C8 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT H1 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HA 1 C1 CONECT H2 1 C2 CONECT HN 1 N CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET TYZ 22 HETNAM TYZ PARA ACETAMIDO BENZOIC ACID FORMUL TYZ C9 H9 N1 O3 RESIDUE TZ1 34 CONECT C1 3 C2 C6 H1 CONECT N1 2 C2 C7 CONECT O1 1 C12 CONECT S1 2 C9 C10 CONECT CL1 1 C6 CONECT C2 3 C1 N1 C3 CONECT N2 2 N3 C11 CONECT S2 2 C10 C11 CONECT C3 3 C2 C4 C9 CONECT N3 2 N2 C10 CONECT S3 2 C13 C16 CONECT C4 3 C3 C5 H4 CONECT N4 3 C11 C12 HN4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 CL1 C5 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 S1 C3 C8 CONECT C10 3 S1 S2 N3 CONECT C11 3 N2 S2 N4 CONECT C12 3 O1 N4 C13 CONECT C13 3 S3 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 S3 C15 H16 CONECT H1 1 C1 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET TZ1 34 HETNAM TZ1 N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol HETNAM 2 TZ1 -2-yl}thiophene-2-carboxamide FORMUL TZ1 C16 H9 Cl1 N4 O1 S3 RESIDUE TZ4 95 CONECT N3 3 C19 HN31 HN32 CONECT C19 3 N3 C18 C15 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C14 C4 CONECT C14 3 C16 C15 C7 CONECT C15 3 C19 C14 H15 CONECT C7 3 C14 C8 N2 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C4 3 C16 C3 C6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N1 C5 CONECT N1 3 C1 HN11 HN12 CONECT C6 3 C4 C5 N2 CONECT C5 3 C1 C6 H5 CONECT N2 3 C7 C6 C20 CONECT C20 4 N2 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 N4 C27 CONECT N4 2 C26 N5 CONECT N5 2 N4 N6 CONECT N6 3 N5 C27 C28 CONECT C27 3 C26 N6 H27 CONECT C28 4 N6 C29 H281 H282 CONECT C29 4 C28 N7 H291 H292 CONECT N7 3 C29 C30 HN7 CONECT C30 3 N7 C31 C39 CONECT C31 3 C30 C32 C33 CONECT C32 3 C31 C36 H32 CONECT C33 3 C31 C34 N8 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT N8 2 C33 C37 CONECT C37 3 N8 C38 C39 CONECT C38 4 C37 C42 H381 H382 CONECT C39 3 C30 C37 C40 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C38 C41 H421 H422 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN7 1 N7 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 END HET TZ4 95 HETNAM TZ4 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9- HETNAM 2 TZ4 ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHE HETNAM 3 TZ4 NANTHRIDINIUM FORMUL TZ4 C42 H45 N8 1+ RESIDUE TZ5 95 CONECT N2 3 C8 HN21 HN22 CONECT C8 3 N2 C7 C19 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C18 C4 CONECT C19 3 C8 C18 H19 CONECT C18 3 C5 C19 N3 CONECT N3 3 C18 C11 C20 CONECT C11 3 N3 C12 C10 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C10 3 C11 C9 C4 CONECT C9 3 C10 C1 H9 CONECT C4 3 C5 C10 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C9 C2 N1 CONECT N1 3 C1 HN11 HN12 CONECT C20 4 N3 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 N4 C27 CONECT N4 3 C26 N5 C28 CONECT N5 2 N4 N6 CONECT N6 2 N5 C27 CONECT C27 3 C26 N6 H27 CONECT C28 4 N4 C29 H281 H282 CONECT C29 4 C28 N7 H291 H292 CONECT N7 3 C29 C30 HN7 CONECT C30 3 N7 C31 C39 CONECT C31 3 C30 C32 C33 CONECT C32 3 C31 C36 H32 CONECT C33 3 C31 C34 N8 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT N8 2 C33 C37 CONECT C37 3 N8 C38 C39 CONECT C38 4 C37 C42 H381 H382 CONECT C39 3 C30 C37 C40 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C38 C41 H421 H422 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H19 1 C19 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN7 1 N7 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 END HET TZ5 95 HETNAM TZ5 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9- HETNAM 2 TZ5 ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHE HETNAM 3 TZ5 NANTHRIDINIUM FORMUL TZ5 C42 H45 N8 1+ RESIDUE TZA 30 CONECT NH 3 CZ HNH1 HNH2 CONECT CZ 4 NH CE2 CE1 HCZ CONECT CE2 3 CZ CD2 HE22 CONECT CD2 3 CE2 CG HD22 CONECT CE1 3 CZ CD1 HE11 CONECT CD1 3 CE1 CG HD11 CONECT CG 4 CD2 CD1 CX HCG CONECT CX 4 CG CB HCX1 HCX2 CONECT CB 4 CX CA HCB1 HCB2 CONECT CA 4 CB N C HCA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O O2 CONECT O 1 C CONECT O2 2 C HO2 CONECT HNH1 1 NH CONECT HNH2 1 NH CONECT HCZ 1 CZ CONECT HE22 1 CE2 CONECT HD22 1 CD2 CONECT HE11 1 CE1 CONECT HD11 1 CD1 CONECT HCG 1 CG CONECT HCX1 1 CX CONECT HCX2 1 CX CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HCA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HO2 1 O2 END HET TZA 30 HETSYN TZA 2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID HETNAM TZA TRANS-AMICLENOMYCIN FORMUL TZA C10 H16 N2 O2 RESIDUE TZB 22 CONECT C31 3 C41 C21 HC3 CONECT C41 4 C31 HC1 HC2 HC3A CONECT C21 3 C31 N C2 CONECT N 3 C21 HN1 HN2 CONECT C2 3 C21 S6 N1 CONECT S6 2 C2 C4 CONECT C4 4 S6 C5 HC41 HC42 CONECT C5 4 C4 C6 N1 HC5 CONECT O7 1 C6 CONECT C6 3 C5 O7 O71 CONECT N1 2 C2 C5 CONECT O71 2 C6 HO' CONECT HC3 1 C31 CONECT HC1 1 C41 CONECT HC2 1 C41 CONECT HC3A 1 C41 CONECT HN1 1 N CONECT HN2 1 N CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HO' 1 O71 END HET TZB 22 HETNAM TZB (4S)-2-[(1E)-1-AMINOPROP-1-ENYL]-4,5-DIHYDRO-1,3-THIAZO HETNAM 2 TZB LE-4-CARBOXYLIC ACID FORMUL TZB C7 H10 N2 O2 S1 RESIDUE TZC 14 CONECT N1 3 N2 C5 C6 CONECT N2 2 N1 C3 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N1 N4 H5 CONECT C6 3 N1 N7 N8 CONECT N7 3 C6 HN71 HN72 CONECT N8 3 C6 HN81 HN82 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET TZC 14 HETNAM TZC 1,2,4-TRIAZOLE-CARBOXAMIDINE FORMUL TZC C3 H6 N5 1+ RESIDUE TZD 45 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C35 CONECT C6' 3 N1' C5' H6' CONECT C35 4 C5' N3 H351 H352 CONECT N3 3 C35 C2 C4 CONECT C2 3 N3 OC2 S1 CONECT OC2 1 C2 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 N3 C5 C4A CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 1 P1 CONECT O13 2 P1 H13 CONECT P2 4 O11 O21 O22 O23 CONECT O21 2 P2 H21 CONECT O22 1 P2 CONECT O23 2 P2 H23 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H351 1 C35 CONECT H352 1 C35 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H13 1 O13 CONECT H21 1 O21 CONECT H23 1 O23 END HET TZD 45 HETSYN TZD THIAMIN THIAZOLONE DIPHOSPHATE HETNAM TZD 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL- HETNAM 2 TZD 2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DI HETNAM 3 TZD PHOSPHATE FORMUL TZD C12 H18 N4 O8 P2 S1 RESIDUE TZE 18 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT C2 3 N1 C3 CM CONECT C3 3 C2 S1 C1' CONECT S1 2 C1 C3 CONECT CM 4 C2 H1M H2M H3M CONECT C1' 4 C3 C2' H11' H12' CONECT C2' 4 C1' OXT H21' H22' CONECT OXT 2 C2' HXT CONECT H1 1 C1 CONECT H1M 1 CM CONECT H2M 1 CM CONECT H3M 1 CM CONECT H11' 1 C1' CONECT H12' 1 C1' CONECT H21' 1 C2' CONECT H22' 1 C2' CONECT HXT 1 OXT END HET TZE 18 HETSYN TZE 4-METHYL-5-HYDROXYETHYLTHIAZOLE HETNAM TZE 2-(4-METHYL-THIAZOL-5-YL)-ETHANOL FORMUL TZE C6 H9 N1 O1 S1 RESIDUE TZF 19 CONECT CAD 3 CAB CAK H1 CONECT CAB 3 CAD CAJ H2 CONECT CAJ 3 CAB OAA CAC CONECT OAA 2 CAJ H3 CONECT CAC 3 CAJ CAE H4 CONECT CAE 3 CAC CAK H5 CONECT CAK 3 CAD CAE NAL CONECT NAL 3 CAK CAG NAI CONECT CAG 3 NAL NAH H6 CONECT NAH 2 CAG CAF CONECT CAF 3 NAH NAI H7 CONECT NAI 2 NAL CAF CONECT H1 1 CAD CONECT H2 1 CAB CONECT H3 1 OAA CONECT H4 1 CAC CONECT H5 1 CAE CONECT H6 1 CAG CONECT H7 1 CAF END HET TZF 19 HETNAM TZF 4-(1H-1,2,4-triazol-1-yl)phenol FORMUL TZF C8 H7 N3 O1 RESIDUE TZG 34 CONECT N1 3 C6 O1 O2 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 CL1 CONECT C6 3 N1 C5 C1 CONECT C7 4 C8 C3 H7 H7A CONECT C8 4 C7 C12 N2 H8 CONECT C10 4 C9 C11 H10 H10A CONECT O4 1 C12 CONECT C12 3 C8 O4 O5 CONECT O5 2 C12 HO5 CONECT N2 3 C8 HN2 HN2A CONECT C3 3 C4 C7 C2 CONECT CL1 1 C5 CONECT O1 1 N1 CONECT O2 1 N1 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 C9 CONECT C9 4 C10 C2 H9 H9A CONECT C11 3 C10 O7 O6 CONECT O7 1 C11 CONECT O6 2 C11 HO6 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO5 1 O5 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO6 1 O6 END HET TZG 34 HETNAM TZG (S)-2-amino-3-(2-(2-carboxyethyl)-5-chloro-4-nitropheny HETNAM 2 TZG l)propionic acid FORMUL TZG C12 H13 Cl1 N2 O6 RESIDUE TZL 20 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 S1 C4 H5 CONECT C6 4 C2 C7 C9 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET TZL 20 HETNAM TZL 2-(SEC-BUTYL)THIAZOLE FORMUL TZL C7 H11 N1 S1 RESIDUE TZM 23 CONECT CAG 3 CAK CAL H1 CONECT CAK 3 CAG NAA CAC CONECT NAA 3 CAK H2 H3 CONECT CAC 3 CAK CAB H4 CONECT CAB 3 CAC CAD H5 CONECT CAD 3 CAB CAL H6 CONECT CAL 3 CAG CAD CAH CONECT CAH 4 CAL NAM H7 H8 CONECT NAM 3 CAH NAJ CAF CONECT NAJ 2 NAM CAE CONECT CAE 3 NAJ NAI H9 CONECT NAI 2 CAE CAF CONECT CAF 3 NAM NAI H10 CONECT H1 1 CAG CONECT H2 1 NAA CONECT H3 1 NAA CONECT H4 1 CAC CONECT H5 1 CAB CONECT H6 1 CAD CONECT H7 1 CAH CONECT H8 1 CAH CONECT H9 1 CAE CONECT H10 1 CAF END HET TZM 23 HETNAM TZM 3-(1H-1,2,4-triazol-1-ylmethyl)aniline FORMUL TZM C9 H10 N4 RESIDUE TZN 53 CONECT CAO 4 CAQ CAJ HAS HAT CONECT CAQ 4 CAO CAR HAV HAU CONECT CAR 4 CAQ OAA HAX HAW CONECT OAA 2 CAR CAJ CONECT CAJ 4 CAO OAA CAP HAJ CONECT CAP 3 CAJ OAB NAE CONECT OAB 1 CAP CONECT NAE 3 CAP CAL CAK CONECT CAL 4 NAE CAN HAN HAM CONECT CAN 4 CAL NAF HAR HAQ CONECT CAK 4 NAE CAM HAL HAK CONECT CAM 4 CAK NAF HAO HAP CONECT NAF 3 CAN CAM C2 CONECT C2 3 NAF N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 CAW C5 CONECT CAW 3 C6 CAY HAY CONECT CAY 3 CAW OAC CAZ CONECT OAC 2 CAY CBA CONECT CBA 4 OAC HBA HBC HBB CONECT CAZ 3 CAY OAD CAX CONECT OAD 2 CAZ CBB CONECT CBB 4 OAD HBE HBD HBF CONECT CAX 3 CAZ C5 HAZ CONECT C5 3 C6 CAX C4 CONECT C4 3 N3 C5 NAI CONECT NAI 3 C4 HBG HAI CONECT HAS 1 CAO CONECT HAT 1 CAO CONECT HAV 1 CAQ CONECT HAU 1 CAQ CONECT HAX 1 CAR CONECT HAW 1 CAR CONECT HAJ 1 CAJ CONECT HAN 1 CAL CONECT HAM 1 CAL CONECT HAR 1 CAN CONECT HAQ 1 CAN CONECT HAL 1 CAK CONECT HAK 1 CAK CONECT HAO 1 CAM CONECT HAP 1 CAM CONECT HAY 1 CAW CONECT HBA 1 CBA CONECT HBC 1 CBA CONECT HBB 1 CBA CONECT HBE 1 CBB CONECT HBD 1 CBB CONECT HBF 1 CBB CONECT HAZ 1 CAX CONECT HBG 1 NAI CONECT HAI 1 NAI END HET TZN 53 HETSYN TZN Terazosin HETNAM TZN [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl HETNAM 2 TZN ][(2R)-tetrahydrofuran-2-yl]methanone FORMUL TZN C19 H25 N5 O4 RESIDUE TZO 11 CONECT C2 3 N1 S3 HC21 CONECT N1 2 C2 C5 CONECT S3 2 C2 C4 CONECT C5 3 N1 C4 C6 CONECT C4 3 S3 C5 HC41 CONECT C6 3 C5 O7 O61 CONECT O7 1 C6 CONECT O61 2 C6 HO' CONECT HC21 1 C2 CONECT HC41 1 C4 CONECT HO' 1 O61 END HET TZO 11 HETNAM TZO 1,3-THIAZOLE-4-CARBOXYLIC ACID FORMUL TZO C4 H3 N1 O2 S1 RESIDUE TZP 23 CONECT N3 2 C2 C4 CONECT C2 3 N3 S1 H21 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C6 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 O7 H71 H72 CONECT O7 2 C7 P1 CONECT P1 4 O7 O1 O2 O3 CONECT O1 2 P1 HO11 CONECT O2 1 P1 CONECT O3 2 P1 HO31 CONECT H21 1 C2 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO11 1 O1 CONECT HO31 1 O3 END HET TZP 23 HETNAM TZP 4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE FORMUL TZP C6 H10 N1 O4 P1 S1 RESIDUE TZT 117 CONECT C6 4 C5 H6 H6A H6B CONECT C5 4 C6 C7 C4 H5 CONECT C7 4 C5 H7 H7A H7B CONECT C4 4 C5 N2 C8 H4 CONECT N2 3 C4 C3 C1 CONECT C3 4 N2 H3 H3A H3B CONECT C1 4 N2 H1 H1A H1B CONECT C8 3 C4 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 4 N10 C12 C15 H11 CONECT C12 4 C11 C14 C13 H12 CONECT C14 4 C12 H14 H14A H14B CONECT C13 4 C12 H13 H13A H13B CONECT C15 3 C11 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C78 C18 CONECT C78 4 N17 H78 H78A H78B CONECT C18 4 N17 C19 C23 H18 CONECT C19 4 C18 C22 C20 H19 CONECT C22 4 C19 H22 H22A H22B CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 H21 H21A H21B CONECT C23 4 C18 O24 C26 H23 CONECT O24 2 C23 C25 CONECT C25 4 O24 H25 H25A H25B CONECT C26 4 C23 C27 H26 H26A CONECT C27 3 C26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 C33 CONECT C30 4 N29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 N29 C32 C34 H33 CONECT C34 4 C33 O35 C37 H34 CONECT O35 2 C34 C36 CONECT C36 4 O35 H36 H36A H36B CONECT C37 4 C34 C38 C39 H37 CONECT C38 4 C37 H38 H38A H38B CONECT C39 3 C37 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 3 C43 C45 C49 CONECT C45 3 C44 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H78 1 C78 CONECT H78A 1 C78 CONECT H78B 1 C78 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 END HET TZT 117 HETSYN TZT TZT-1027 HETNAM TZT SOBLIDOTIN FORMUL TZT C39 H67 N5 O6 RESIDUE TZY 39 CONECT C7 3 C3 N12 H7 CONECT C9 3 N6 O4 H9 CONECT C13 3 C8 C16 H13 CONECT C21 4 C17 C24 C23 H21 CONECT C8 3 C13 C3 H8 CONECT C18 3 F22 C15 C14 CONECT C16 3 C13 N12 N19 CONECT F22 1 C18 CONECT C15 3 C18 C11 H15 CONECT C11 3 C15 C5 H11 CONECT C14 3 C18 C10 H14 CONECT C10 3 C14 C5 H10 CONECT C5 3 C11 C10 C2 CONECT C2 3 C5 N6 C1 CONECT N6 2 C9 C2 CONECT O4 2 C9 C1 CONECT C1 3 C2 O4 C3 CONECT C3 3 C7 C8 C1 CONECT N12 3 C7 C16 C17 CONECT C17 3 C21 N12 N20 CONECT C24 4 C21 H241 H242 H243 CONECT C23 4 C21 H231 H232 H233 CONECT N19 2 C16 N20 CONECT N20 2 C17 N19 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H21 1 C21 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET TZY 39 HETSYN TZY TRIAZOLOPYRIDINE HETNAM TZY 6-[4-(4-FLUOROPHENYL)-1,3-OXAZOL-5-YL]-3-ISOPROPYL[1,2, HETNAM 2 TZY 4]TRIAZOLO[4,3-A]PYRIDINE FORMUL TZY C18 H15 F1 N4 O1 RESIDUE TZZ 17 CONECT C 4 O1 H1 H2 H3 CONECT O1 2 C P CONECT P 4 O1 O O2 O3 CONECT O 1 P CONECT O2 2 P C1 CONECT C1 4 O2 H11 H12 H13 CONECT O3 2 P C2 CONECT C2 4 O3 H21 H22 H23 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET TZZ 17 HETNAM TZZ TRIMETHYL PHOSPHATE FORMUL TZZ C3 H9 O4 P1 RESIDUE U 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET U 34 HETNAM U URIDINE-5'-MONOPHOSPHATE FORMUL U C9 H13 N2 O9 P1 RESIDUE U01 40 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT CA4 3 CA5 CD1 OA3 CONECT CA5 3 CA4 CA6 CD4 CONECT CA6 3 CA CA5 OA6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 BR CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 CG4 HG2 CONECT CG3 4 CG2 HG31 HG32 HG33 CONECT CG4 4 CG2 HG41 HG42 HG43 CONECT CD1 3 CA4 CD2 HD1 CONECT CD2 3 CD1 CD3 HD2 CONECT CD3 3 CD2 CD4 HD3 CONECT CD4 3 CA5 CD3 HD4 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT OA6 2 CA6 HO6 CONECT BR 1 CB4 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HG41 1 CG4 CONECT HG42 1 CG4 CONECT HG43 1 CG4 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HO6 1 OA6 END HET U01 40 HETSYN U01 PARA-BROMOPHENYL ANALOGUE OF PHEN-PROCOUMON 3-(ALPHA-ET HETSYN 2 U01 HYLBENZYL)-4-HYDROXYCOUMARIN HETNAM U01 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROME HETNAM 2 U01 N-2-ONE FORMUL U01 C19 H17 Br1 O3 RESIDUE U02 79 CONECT CZ8 4 CZ5 HZ81 HZ82 HZ83 CONECT CZ7 4 CZ5 HZ71 HZ72 HZ73 CONECT CZ6 4 CZ5 HZ61 HZ62 HZ63 CONECT CZ5 4 CZ8 CZ7 CZ6 OZ5 CONECT OZ5 2 CZ5 CZ4 CONECT CZ4 3 OZ5 OZ4 NZ3 CONECT OZ4 1 CZ4 CONECT NZ3 3 CZ4 CZ3 HNZ3 CONECT CZ3 4 NZ3 CZ2 HZ31 HZ32 CONECT CZ2 4 CZ3 CZ1 HZ21 HZ22 CONECT CZ1 3 CZ2 OZ1 NZ1 CONECT OZ1 1 CZ1 CONECT NZ1 3 CZ1 CB5 HNZ1 CONECT CB5 3 NZ1 CB4 CB6 CONECT CB4 3 CB5 CB3 HB4 CONECT CB3 3 CB4 CB2 HB3 CONECT CB2 3 CB3 CB1 HB2 CONECT CB1 3 CB2 CB6 CG1 CONECT CB6 3 CB5 CB1 HB6 CONECT CG1 4 CB1 CG2 CA HG1 CONECT CG2 4 CG1 CG3 CG4 HG2 CONECT CG3 3 CG2 CG4 HG3 CONECT CG4 3 CG2 CG3 HG4 CONECT CA 3 CG1 CA2 CA6 CONECT CA2 3 CA OA2 OA3 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT CA4 3 OA3 CA5 CD CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA CA5 OA6 CONECT OA6 2 CA6 HO6 CONECT CD 4 CA4 CD1 CE HD CONECT CD1 4 CD CD2 HD11 HD12 CONECT CD2 4 CD1 HD21 HD22 HD23 CONECT CE 4 CD CE1 HE1 HE2A CONECT CE1 3 CE CE2 CE6 CONECT CE2 3 CE1 CE3 HE2 CONECT CE3 3 CE2 CE4 HE3 CONECT CE4 3 CE3 CE5 HE4 CONECT CE5 3 CE4 CE6 HE5 CONECT CE6 3 CE1 CE5 HE6 CONECT HZ81 1 CZ8 CONECT HZ82 1 CZ8 CONECT HZ83 1 CZ8 CONECT HZ71 1 CZ7 CONECT HZ72 1 CZ7 CONECT HZ73 1 CZ7 CONECT HZ61 1 CZ6 CONECT HZ62 1 CZ6 CONECT HZ63 1 CZ6 CONECT HNZ3 1 NZ3 CONECT HZ31 1 CZ3 CONECT HZ32 1 CZ3 CONECT HZ21 1 CZ2 CONECT HZ22 1 CZ2 CONECT HNZ1 1 NZ1 CONECT HB4 1 CB4 CONECT HB3 1 CB3 CONECT HB2 1 CB2 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HG3 1 CG3 CONECT HG4 1 CG4 CONECT HA5 1 CA5 CONECT HO6 1 OA6 CONECT HD 1 CD CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HE1 1 CE CONECT HE2A 1 CE CONECT HE2 1 CE2 CONECT HE3 1 CE3 CONECT HE4 1 CE4 CONECT HE5 1 CE5 CONECT HE6 1 CE6 END HET U02 79 HETNAM U02 [2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROXY-2-OXO-2H-PYRAN-3- HETNAM 2 U02 YL]-CYCLOPROPYL-METHYL}-PHENYLCARBAMOYL)-ETHYL]-CARBAMI HETNAM 3 U02 C ACID TERT-BUTYL ESTER FORMUL U02 C33 H38 N2 O6 RESIDUE U03 41 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT CA4 3 CA5 CD1 OA3 CONECT CA5 3 CA4 CA6 CD4 CONECT CA6 3 CA CA5 OA6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 HG21 HG22 CONECT CG3 4 CG2 HG31 HG32 HG33 CONECT CD1 3 CA4 CD2 HD1 CONECT CD2 3 CD1 CD3 OE3 CONECT CD3 3 CD2 CD4 HD3 CONECT CD4 3 CA5 CD3 HD4 CONECT CE3 4 OE3 HE31 HE32 HE33 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT OA6 2 CA6 HO6 CONECT OE3 2 CD2 CE3 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HD1 1 CD1 CONECT HD3 1 CD3 CONECT HD4 1 CD4 CONECT HE31 1 CE3 CONECT HE32 1 CE3 CONECT HE33 1 CE3 CONECT HO6 1 OA6 END HET U03 41 HETNAM U03 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE FORMUL U03 C19 H18 O4 RESIDUE U04 61 CONECT CA 3 CA2 CA9 CB CONECT CA2 3 CA OA2 OA3 CONECT CA3 3 CA4 CA8 OA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA5 CA7 HA6 CONECT CA7 3 CA6 CA8 HA7 CONECT CA8 3 CA3 CA7 CA9 CONECT CA9 3 CA CA8 OA9 CONECT CB 4 CA CB1 CB7 HB CONECT CB1 3 CB CB2 CB6 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 NB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CB7 4 CB CB8 HB71 HB72 CONECT CB8 4 CB7 HB81 HB82 HB83 CONECT CG1 3 CG2 NB5 OG1 CONECT CG2 4 CG1 NG2 HG21 HG22 CONECT CG3 3 NG2 OG3 OG4 CONECT CG4 4 CG5 CG6 CG7 OG4 CONECT CG5 4 CG4 HG51 HG52 HG53 CONECT CG6 4 CG4 HG61 HG62 HG63 CONECT CG7 4 CG4 HG71 HG72 HG73 CONECT NB5 3 CB5 CG1 HN5 CONECT NG2 3 CG2 CG3 HN2 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA3 CONECT OA9 2 CA9 HO9 CONECT OG1 1 CG1 CONECT OG3 1 CG3 CONECT OG4 2 CG3 CG4 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HA7 1 CA7 CONECT HB 1 CB CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HB71 1 CB7 CONECT HB72 1 CB7 CONECT HB81 1 CB8 CONECT HB82 1 CB8 CONECT HB83 1 CB8 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG51 1 CG5 CONECT HG52 1 CG5 CONECT HG53 1 CG5 CONECT HG61 1 CG6 CONECT HG62 1 CG6 CONECT HG63 1 CG6 CONECT HG71 1 CG7 CONECT HG72 1 CG7 CONECT HG73 1 CG7 CONECT HN5 1 NB5 CONECT HN2 1 NG2 CONECT HO9 1 OA9 END HET U04 61 HETSYN U04 U097410 HETNAM U04 ({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYL HETNAM 2 U04 CARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER FORMUL U04 C25 H28 N2 O6 RESIDUE U05 36 CONECT N1 2 C2 C1A CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C1A CONECT C5 3 C4A O13 N6 CONECT O13 1 C5 CONECT N6 3 C5 C12 C6A CONECT C12 4 N6 H121 H122 H123 CONECT C6A 3 N6 C7 C11 CONECT C7 3 C6A C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N C10 CONECT N 3 C9 O1 O2 CONECT O1 1 N CONECT O2 1 N CONECT C10 3 C9 C11 H10 CONECT C11 3 C6A C10 N11 CONECT N11 3 C11 C14 C1A CONECT C14 4 N11 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT C1A 3 N1 C4A N11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET U05 36 HETSYN U05 1051U91 HETNAM U05 6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B] HETNAM 2 U05 [1,5]BENZODIAZEPIN-5-ONE FORMUL U05 C15 H14 N4 O3 RESIDUE U0E 94 CONECT C1 4 C2 H11A H12 H13A CONECT C2 3 C1 N1 O1 CONECT C3 4 C4 C11 N1 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C5 C9 H101 H102 CONECT C11 4 C3 C12 O2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C13 C15 C16 H14 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT C17 3 C13 N2 O3 CONECT C18 4 C19 C22 N2 H18 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 N3 O4 CONECT C22 3 C18 N4 O5 CONECT C23 4 C24 C25 N4 H23 CONECT C24 3 C23 N5 O6 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 N6 H271 H272 CONECT C28 3 N6 N7 N8 CONECT N1 3 C2 C3 HN1 CONECT N2 3 C17 C18 HN2 CONECT N3 3 C21 HN31 HN32 CONECT N4 3 C22 C23 HN4 CONECT N5 3 C24 HN51 HN52 CONECT N6 3 C27 C28 HN6 CONECT N7 2 C28 HN7 CONECT N8 3 C28 HN81 HN82 CONECT O1 1 C2 CONECT O2 2 C11 HO2 CONECT O3 1 C17 CONECT O4 1 C21 CONECT O5 1 C22 CONECT O6 1 C24 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT HO2 1 O2 END HET U0E 94 HETNAM U0E N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-IS HETNAM 2 U0E OPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE FORMUL U0E C28 H52 N8 O6 RESIDUE U1 1 END HET U1 1 HETNAM U1 URANIUM ATOM FORMUL U1 U1 RESIDUE U10 153 CONECT C1 3 C2 C6 C1M CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C1 C5 C7 CONECT C1M 4 C1 H1M1 H1M2 H1M3 CONECT C3M 4 O3 H3M1 H3M2 H3M3 CONECT C4M 4 O4 H4M1 H4M2 H4M3 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 H401 H402 H403 CONECT C41 4 C39 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 C44 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C51 CONECT C50 4 C49 H501 H502 H503 CONECT C51 4 C49 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 C56 CONECT C55 4 C54 H551 H552 H553 CONECT C56 4 C54 H561 H562 H563 CONECT O2 1 C2 CONECT O3 2 C3 C3M CONECT O4 2 C4 C4M CONECT O5 1 C5 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H4M3 1 C4M CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H53 1 C53 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 END HET U10 153 HETSYN U10 Coenzyme Q10 HETNAM U10 UBIQUINONE-10 FORMUL U10 C59 H90 O4 RESIDUE U11 47 CONECT F29 1 C9 CONECT C9 4 F29 F30 F31 C5 CONECT F30 1 C9 CONECT F31 1 C9 CONECT C5 3 C9 C2 C6 CONECT C2 3 C5 C4 H2 CONECT C4 3 C2 C7 H4 CONECT C6 3 C5 C3 H6 CONECT C3 3 C6 C7 H3 CONECT C7 3 C4 C3 C11 CONECT C11 4 C7 N24 C23 H11 CONECT N24 3 C11 H241 H242 CONECT C23 4 C11 O27 C25 H23 CONECT O27 2 C23 HO27 CONECT C25 3 C23 O31 N32 CONECT O31 1 C25 CONECT N32 3 C25 C33 HN32 CONECT C33 4 N32 C37 C36 H33 CONECT C37 4 C33 H371 H372 H373 CONECT C36 3 C33 O41 N42 CONECT O41 1 C36 CONECT N42 3 C36 C43 HN42 CONECT C43 4 N42 C47 H431 H432 CONECT C47 3 C43 O60 O61 CONECT O60 1 C47 CONECT O61 2 C47 C62 CONECT C62 4 O61 H621 H622 H623 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H23 1 C23 CONECT HO27 1 O27 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HN42 1 N42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 END HET U11 47 HETSYN U11 {2-[3-AMINO-2-HYDROXY-3-(4-TRIFLUOROMETHYL-PHENYL)-PROP HETSYN 2 U11 IONYLAMINO]-PROPIONYLAMINO}-ACETIC ACID METHYL ESTER HETNAM U11 METHYL N-{(2S,3R)-3-AMINO-2-HYDROXY-3-[4-(TRIFLUOROMETH HETNAM 2 U11 YL)PHENYL]PROPANOYL}ALANYLGLYCINATE FORMUL U11 C16 H20 F3 N3 O5 RESIDUE U12 26 CONECT F3 1 C10 CONECT C10 4 F3 F1 F2 C8 CONECT F1 1 C10 CONECT F2 1 C10 CONECT C8 3 C10 C5 C7 CONECT C5 3 C8 C9 H5 CONECT C9 3 C5 C6 H9 CONECT C6 3 C9 C4 H6 CONECT C7 3 C8 C4 H7 CONECT C4 3 C6 C7 N6 CONECT N6 2 C4 N3 CONECT N3 2 N6 C1 CONECT C1 3 N3 C3 C2 CONECT C3 3 C1 N5 N4 CONECT N5 2 C3 HN52 CONECT N4 2 C3 N1 CONECT N1 2 N4 C2 CONECT C2 3 C1 N1 N2 CONECT N2 3 C2 HN21 HN22 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN52 1 N5 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET U12 26 HETNAM U12 5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YL HETNAM 2 U12 AMINE FORMUL U12 C10 H7 F3 N6 RESIDUE U13 23 CONECT F7 1 C3 CONECT C3 3 F7 C6 C1 CONECT C6 3 C3 C2 H6 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 C4 N9 CONECT C4 3 C5 C1 H4 CONECT C1 3 C3 C4 H1 CONECT N9 2 C5 N13 CONECT N13 2 N9 C14 CONECT C14 3 N13 C19 C15 CONECT C19 3 C14 N16 N20 CONECT N16 3 C19 H161 H162 CONECT N20 2 C19 N17 CONECT N17 2 N20 C15 CONECT C15 3 C14 N17 N18 CONECT N18 2 C15 H182 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H182 1 N18 END HET U13 23 HETNAM U13 4-(4-FLUORO-PHENYLAZO)-5-IMINO-5H-PYRAZOL-3-YLAMINE FORMUL U13 C9 H7 F1 N6 RESIDUE U14 26 CONECT O2 1 C4 CONECT C4 3 O2 O1 C9 CONECT O1 2 C4 HO1 CONECT C9 3 C4 C6 C8 CONECT C6 3 C9 C10 H6 CONECT C10 3 C6 C7 H10 CONECT C7 3 C10 C5 H7 CONECT C8 3 C9 C5 H8 CONECT C5 3 C7 C8 N6 CONECT N6 2 C5 N5 CONECT N5 2 N6 C2 CONECT C2 3 N5 C3 C1 CONECT C3 3 C2 N4 N2 CONECT N4 3 C3 HN41 HN42 CONECT N2 2 C3 N3 CONECT C1 3 C2 N3 N1 CONECT N3 2 N2 C1 CONECT N1 2 C1 HN12 CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN12 1 N1 END HET U14 26 HETNAM U14 3-(5-AMINO-3-IMINO-3H-PYRAZOL-4-YLAZO)-BENZOIC ACID FORMUL U14 C10 H8 N6 O2 RESIDUE U15 59 CONECT O42 1 C41 CONECT C41 3 O42 O43 C37 CONECT O43 2 C41 C44 CONECT C44 4 O43 H441 H442 H443 CONECT C37 4 C41 C39 N36 H37 CONECT C39 4 C37 C48 H391 H392 CONECT C48 4 C39 C53 C51 H48 CONECT C53 4 C48 H531 H532 H533 CONECT C51 4 C48 H511 H512 H513 CONECT N36 3 C37 C27 HN36 CONECT C27 3 N36 O35 C24 CONECT O35 1 C27 CONECT C24 4 C27 C28 N23 H24 CONECT C28 4 C24 H281 H282 H283 CONECT N23 3 C24 C20 HN23 CONECT C20 3 N23 O22 C14 CONECT O22 1 C20 CONECT C14 4 C20 O19 C7 H14 CONECT O19 2 C14 HO19 CONECT C7 4 C14 N15 C3 H7 CONECT N15 3 C7 H151 H152 CONECT C3 3 C7 C6 C1 CONECT C6 3 C3 C2 H6 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 C9 C4 CONECT C9 4 C5 H91 H92 H93 CONECT C4 3 C5 C1 H4 CONECT C1 3 C3 C4 H1 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H48 1 C48 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H513 1 C51 CONECT HN36 1 N36 CONECT H24 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN23 1 N23 CONECT H14 1 C14 CONECT HO19 1 O19 CONECT H7 1 C7 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H4 1 C4 CONECT H1 1 C1 END HET U15 59 HETSYN U15 2-[2-(3-AMINO-2-HYDROXY-3-P-TOLYL-PROPIONYLAMINO)-PROPI HETSYN 2 U15 ONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER HETNAM U15 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)P HETNAM 2 U15 ROPANOYL]-D-ALANYL-D-LEUCINATE FORMUL U15 C20 H31 N3 O5 RESIDUE U16 65 CONECT O31 1 C25 CONECT C25 3 O31 C23 N32 CONECT C23 4 C25 C11 O27 H23 CONECT C11 4 C23 C7 N24 H11 CONECT C7 3 C11 C3 C4 CONECT C3 3 C7 C6 H3 CONECT C6 3 C3 C5 H6 CONECT C5 3 C6 C9 C2 CONECT C9 4 C5 C14 C15 H9 CONECT C14 4 C9 H141 H142 H143 CONECT C15 4 C9 H151 H152 H153 CONECT C2 3 C5 C4 H2 CONECT C4 3 C7 C2 H4 CONECT N24 3 C11 H241 H242 CONECT O27 2 C23 HO27 CONECT N32 3 C25 C33 HN32 CONECT C33 4 N32 C37 C36 H33 CONECT C37 4 C33 H371 H372 H373 CONECT C36 3 C33 O41 N42 CONECT O41 1 C36 CONECT N42 3 C36 C43 HN42 CONECT C43 4 N42 C45 C47 H43 CONECT C45 4 C43 C49 H451 H452 CONECT C49 4 C45 C52 C53 H49 CONECT C52 4 C49 H521 H522 H523 CONECT C53 4 C49 H531 H532 H533 CONECT C47 3 C43 O60 O61 CONECT O60 1 C47 CONECT O61 2 C47 C62 CONECT C62 4 O61 H621 H622 H623 CONECT H23 1 C23 CONECT H11 1 C11 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H241 1 N24 CONECT H242 1 N24 CONECT HO27 1 O27 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT HN42 1 N42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H49 1 C49 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H623 1 C62 END HET U16 65 HETSYN U16 2-{2-[3-AMINO-2-HYDROXY-3-(4-ISOPROPYL-PHENYL)-PROPIONY HETSYN 2 U16 LAMINO]-PROPIONYLAMINO}-4-METHYL-PENTANOIC ACID METHYL HETSYN 3 U16 ESTER HETNAM U16 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENY HETNAM 2 U16 L)PROPANOYL]-D-ALANYL-D-LEUCINATE FORMUL U16 C22 H35 N3 O5 RESIDUE U17 59 CONECT O2 1 C10 CONECT C10 3 O2 C9 N2 CONECT C9 4 C10 C7 O1 H9 CONECT C7 4 C9 C3 N1 H7 CONECT C3 4 C7 C6 H31 H32 CONECT C6 4 C3 C2 H61 H62 CONECT C2 4 C6 C5 H21 H22 CONECT C5 4 C2 H51 H52 H53 CONECT N1 3 C7 HN11 HN12 CONECT O1 2 C9 HO1 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C13 C12 H11 CONECT C13 4 C11 O6 H131 H132 CONECT O6 2 C13 HO6 CONECT C12 3 C11 O3 N3 CONECT O3 1 C12 CONECT N3 3 C12 C14 HN3 CONECT C14 4 N3 C15 C16 H14 CONECT C15 4 C14 C17 H151 H152 CONECT C17 4 C15 C18 C19 H17 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C16 3 C14 O4 O5 CONECT O4 1 C16 CONECT O5 2 C16 C20 CONECT C20 4 O5 H201 H202 H203 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HO6 1 O6 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET U17 59 HETSYN U17 2-[2-(3-AMINO-2-HYDROXY-HEPTANOYLAMINO)-3-HYDROXY-PROPI HETSYN 2 U17 ONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER HETNAM U17 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXYHEPTANOYL]-L-SERYL-L HETNAM 2 U17 -LEUCINATE FORMUL U17 C17 H33 N3 O6 RESIDUE U18 61 CONECT N1 2 C2 C1A CONECT C2 3 N1 CA2 N3 CONECT CA2 4 C2 HA21 HA22 HA23 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 OA4 C4A CONECT OA4 1 C4 CONECT C4A 3 C4 C4B C1A CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C4B C8 C9 CONECT C9 3 C8A C10 H9 CONECT C10 3 C9 C1A H10 CONECT C1A 3 N1 C4A C10 CONECT C11 4 C6 N12 H111 H112 CONECT N12 3 C11 C13 HN2 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 C CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 4 C15 N H191 H192 CONECT C 3 C16 O N CONECT O 1 C CONECT N 3 C19 C CA CONECT CA 4 N CT CB HA CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT HO2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HOE CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HA23 1 CA2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN2 1 N12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HA 1 CA CONECT HO2 1 O2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE 1 OE2 END HET U18 61 HETNAM U18 (S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLI HETNAM 2 U18 N-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID FORMUL U18 C27 H24 N4 O6 RESIDUE U19 26 CONECT F3 1 C7 CONECT C7 4 F3 F1 F2 C3 CONECT F1 1 C7 CONECT F2 1 C7 CONECT C3 3 C7 C6 C1 CONECT C6 3 C3 C2 H6 CONECT C2 3 C6 C5 H2 CONECT C1 3 C3 C4 N1 CONECT C4 3 C1 C5 H4 CONECT C5 3 C2 C4 H5 CONECT N1 2 C1 N2 CONECT N2 2 N1 C8 CONECT C8 3 N2 C10 C9 CONECT C10 3 C8 N5 N6 CONECT N5 3 C10 HN51 HN52 CONECT N6 2 C10 N3 CONECT N3 2 N6 C9 CONECT C9 3 C8 N3 N4 CONECT N4 2 C9 HN42 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN42 1 N4 END HET U19 26 HETNAM U19 5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YL HETNAM 2 U19 AMINE FORMUL U19 C10 H7 F3 N6 RESIDUE U1K 32 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 4 C2 C5 N16 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 S8 C12 CONECT S8 2 C7 N9 CONECT N9 2 S8 C10 CONECT C10 3 C6 N9 O11 CONECT O11 1 C10 CONECT C12 4 C7 C13 C14 C15 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 C12 H151 H152 H153 CONECT N16 4 C4 H161 H162 H163 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H163 1 N16 END HET U1K 32 HETSYN U1K THIO-ATPA HETNAM U1K (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) P HETNAM 2 U1K ROPRIONIC ACID FORMUL U1K C10 H16 N2 O3 S1 RESIDUE U1N 45 CONECT C1 3 C2 C6 C23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C11 N12 H9 CONECT C11 4 C9 H111 H112 H113 CONECT N12 3 C9 C13 HN12 CONECT C13 4 N12 C14 H131 H132 CONECT C14 3 C13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 F20 C21 CONECT F20 1 C19 CONECT C21 3 C19 C22 H21 CONECT C22 3 C16 C21 H22 CONECT C23 3 C1 N24 O25 CONECT N24 3 C23 H241 H242 CONECT O25 1 C23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H241 1 N24 CONECT H242 1 N24 END HET U1N 45 HETNAM U1N 4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]B HETNAM 2 U1N ENZAMIDE FORMUL U1N C19 H21 F1 N2 O2 RESIDUE U1P 37 CONECT O1P 1 P CONECT P 4 O1P O2P O3P O5' CONECT O2P 2 P HO2P CONECT O3P 2 P HO3P CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C6 3 N1 C5 C7 CONECT C5 3 C4 C6 H5 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 HN8 CONECT HO2P 1 O2P CONECT HO3P 1 O3P CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H7 1 C7 CONECT HN8 1 N8 END HET U1P 37 HETNAM U1P 6-[(E)-iminomethyl]uridine 5'-phosphate FORMUL U1P C10 H14 N3 O9 P1 RESIDUE U1S 52 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C6 C1' C2 CONECT N3 3 C4 C2 HN3 CONECT CAV 4 CAK CAJ HAV C17 CONECT CAK 4 CAV CAM HAK HAKA CONECT CAM 4 CAK NBA HAM HAMA CONECT CAJ 4 CAV CAL HAJ HAJA CONECT CAL 4 CAJ NBA HAL HALA CONECT NBA 3 CAM CAL C5' CONECT C5' 4 NBA C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT O4 1 C4 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT C15 4 C16 H21 H22 H23 CONECT HAV 1 CAV CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT C16 4 C15 O6 H24 H25 CONECT O6 2 C16 C17 CONECT C17 3 CAV O6 O7 CONECT O7 1 C17 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C15 CONECT H24 1 C16 CONECT H25 1 C16 END HET U1S 52 HETNAM U1S 1-{5-deoxy-5-[4-(ethoxycarbonyl)piperidin-1-yl]-alpha-L HETNAM 2 U1S -arabinofuranosyl}pyrimidine-2,4(1H,3H)-dione FORMUL U1S C17 H25 N3 O7 RESIDUE U20 108 CONECT C4 4 C5 C3 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N2 3 C2 CAP HN2 CONECT C3 4 C4 O3 C2 H3 CONECT CCB 4 CCA HCB1 HCB2 HCB3 CONECT CCA 4 CCB CBZ HCA1 HCA2 CONECT CBZ 4 CCA CBY HBZ1 HBZ2 CONECT CBY 4 CBZ CBX HBY1 HBY2 CONECT CBX 4 CBY CBW HBX1 HBX2 CONECT CBW 4 CBX CBV HBW1 HBW2 CONECT CBV 4 CBW CBU HBV1 HBV2 CONECT CBU 4 CBV CBS HBU1 HBU2 CONECT CBS 4 CBU CBR HBS1 HBS2 CONECT CBR 4 CBS CBL HBR1 HBR2 CONECT CBL 4 CBR CBJ HBL1 HBL2 CONECT CBJ 4 CBL OCC CBI HBJ CONECT OCC 2 CBJ HOCC CONECT CBI 4 CBJ CAM HBI1 HBI2 CONECT CAM 3 CBI OAY O3 CONECT OAY 1 CAM CONECT O3 2 C3 CAM CONECT C2 4 N2 C3 C1 H2 CONECT CAP 3 N2 CAQ OAR CONECT CAQ 4 CAP HAQ1 HAQ2 HAQ3 CONECT OAR 1 CAP CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 PAO CONECT PAO 4 O1 OAT OAS OAN CONECT OAT 2 PAO HOAT CONECT OAS 1 PAO CONECT OAN 2 PAO PAU CONECT PAU 4 OAN OAW OAV O5' CONECT OAW 2 PAU HOAW CONECT OAV 1 PAU CONECT O5' 2 PAU C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' NAX H1' CONECT NAX 3 C1' CBP CBK CONECT CBP 3 NAX CBO HBP CONECT CBO 3 CBP CBN HBO CONECT CBN 3 CBO OBQ NBM CONECT OBQ 1 CBN CONECT NBM 3 CBN CBK HNBM CONECT CBK 3 NAX NBM OBT CONECT OBT 1 CBK CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HCB1 1 CCB CONECT HCB2 1 CCB CONECT HCB3 1 CCB CONECT HCA1 1 CCA CONECT HCA2 1 CCA CONECT HBZ1 1 CBZ CONECT HBZ2 1 CBZ CONECT HBY1 1 CBY CONECT HBY2 1 CBY CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBJ 1 CBJ CONECT HOCC 1 OCC CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT H2 1 C2 CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HOAT 1 OAT CONECT HOAW 1 OAW CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HBP 1 CBP CONECT HBO 1 CBO CONECT HNBM 1 NBM END HET U20 108 HETSYN U20 (2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3 HETSYN 2 U20 S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3, HETSYN 3 U20 4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosph HETSYN 4 U20 oryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxym HETSYN 5 U20 ethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecan HETSYN 6 U20 oate HETNAM U20 uridine-5'-diphosphate-3-O-(R-3-hydroxymyristoyl)-N-ace HETNAM 2 U20 tyl-D-glucosamine FORMUL U20 C31 H53 N3 O19 P2 RESIDUE U21 96 CONECT C4 4 C5 C3 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT N2 3 C2 CAP HN2 CONECT C3 4 C4 O3 C2 H3 CONECT CBX 4 CBW HBX1 HBX2 HBX3 CONECT CBW 4 CBX CBV HBW1 HBW2 CONECT CBV 4 CBW CBU HBV1 HBV2 CONECT CBU 4 CBV CBS HBU1 HBU2 CONECT CBS 4 CBU CBR HBS1 HBS2 CONECT CBR 4 CBS CBL HBR1 HBR2 CONECT CBL 4 CBR CBJ HBL1 HBL2 CONECT CBJ 4 CBL OBY CBI HBJ CONECT OBY 2 CBJ HOBY CONECT CBI 4 CBJ CAM HBI1 HBI2 CONECT CAM 3 CBI OAY O3 CONECT OAY 1 CAM CONECT O3 2 C3 CAM CONECT C2 4 N2 C3 C1 H2 CONECT CAP 3 N2 CAQ OAR CONECT CAQ 4 CAP HAQ1 HAQ2 HAQ3 CONECT OAR 1 CAP CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 PAO CONECT PAO 4 O1 OAT OAS OAN CONECT OAT 2 PAO HOAT CONECT OAS 1 PAO CONECT OAN 2 PAO PAU CONECT PAU 4 OAN OAW OAV O5' CONECT OAW 2 PAU HOAW CONECT OAV 1 PAU CONECT O5' 2 PAU C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' NAX H1' CONECT NAX 3 C1' CBP CBK CONECT CBP 3 NAX CBO HBP CONECT CBO 3 CBP CBN HBO CONECT CBN 3 CBO OBQ NBM CONECT OBQ 1 CBN CONECT NBM 3 CBN CBK HNBM CONECT CBK 3 NAX NBM OBT CONECT OBT 1 CBK CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HBX1 1 CBX CONECT HBX2 1 CBX CONECT HBX3 1 CBX CONECT HBW1 1 CBW CONECT HBW2 1 CBW CONECT HBV1 1 CBV CONECT HBV2 1 CBV CONECT HBU1 1 CBU CONECT HBU2 1 CBU CONECT HBS1 1 CBS CONECT HBS2 1 CBS CONECT HBR1 1 CBR CONECT HBR2 1 CBR CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBJ 1 CBJ CONECT HOBY 1 OBY CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT H2 1 C2 CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAQ3 1 CAQ CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HOAT 1 OAT CONECT HOAW 1 OAW CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HBP 1 CBP CONECT HBO 1 CBO CONECT HNBM 1 NBM END HET U21 96 HETSYN U21 (2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3 HETSYN 2 U21 S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3, HETSYN 3 U21 4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosph HETSYN 4 U21 oryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxym HETSYN 5 U21 ethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxydecanoate HETNAM U21 uridine-5'-diphosphate-3-O-(R-3-hydroxydecanoyl)-N-acet HETNAM 2 U21 yl-D-glucosamine FORMUL U21 C27 H45 N3 O19 P2 RESIDUE U22 103 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 PAO CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAP HN2 CONECT C3 4 C2 N3 C4 H3 CONECT N3 3 C3 CAM HN3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C1' 4 C2' O4' NAX H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PAU CONECT CAM 3 N3 OAY CBI CONECT OAN 2 PAO PAU CONECT PAO 4 O1 OAN OAS OAT CONECT CAP 3 N2 CAQ OAR CONECT CAQ 4 CAP HAQ HAQA HAQB CONECT OAR 1 CAP CONECT OAS 2 PAO HOAS CONECT OAT 1 PAO CONECT PAU 4 O5' OAN OAV OAW CONECT OAV 1 PAU CONECT OAW 2 PAU HOAW CONECT NAX 3 C1' CBK CBP CONECT OAY 1 CAM CONECT CBI 4 CAM CBJ HBI HBIA CONECT CBJ 4 CBI CBL OCC HBJ CONECT CBK 3 NAX NBM OBT CONECT CBL 4 CBJ CBR HBL HBLA CONECT NBM 3 CBK CBN HNBM CONECT CBN 3 NBM CBO OBQ CONECT CBO 3 CBN CBP HBO CONECT CBP 3 NAX CBO HBP CONECT OBQ 1 CBN CONECT CBR 4 CBL CBS HBR HBRA CONECT CBS 4 CBR CBU HBS HBSA CONECT OBT 1 CBK CONECT CBU 4 CBS CBV HBU HBUA CONECT CBV 4 CBU CBW HBV HBVA CONECT CBW 4 CBV CBX HBW HBWA CONECT CBX 4 CBW CBY HBX HBXA CONECT CBY 4 CBX CBZ HBY HBYA CONECT CBZ 4 CBY HBZ HBZA HBZB CONECT OCC 2 CBJ HOCC CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HOAS 1 OAS CONECT HOAW 1 OAW CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HNBM 1 NBM CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HBZB 1 CBZ CONECT HOCC 1 OCC END HET U22 103 HETSYN U22 (2R,3R,4R,5S,6R)-3-(acetylamino)-5-hydroxy-4-{[(3R)-3-h HETSYN 2 U22 ydroxydodecanoyl]amino}-6-(hydroxymethyl)tetrahydro-2H- HETSYN 3 U22 pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrim HETSYN 4 U22 idin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl HETSYN 5 U22 dihydrogen diphosphate HETNAM U22 uridine-5'-diphosphate-3-N-(R-3-hydroxylauroyl)-N-acety HETNAM 2 U22 l-D-glucosamine FORMUL U22 C29 H50 N4 O18 P2 RESIDUE U25 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET U25 34 HETNAM U25 URIDINE-5'-MONOPHOSPHATE FORMUL U25 C9 H13 N2 O9 P1 RESIDUE U2F 59 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 PB CONECT PB 4 O1 O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HO2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO1 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N1 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HB CONECT O2' 2 C2' HA CONECT N1 3 C1' C6' C9' CONECT C6' 3 N1 O6' N3 CONECT O6' 1 C6' CONECT N3 3 C6' C7' H3 CONECT C7' 3 N3 O7' C8' CONECT O7' 1 C7' CONECT C8' 3 C7' C9' H8' CONECT C9' 3 N1 C8' H9' CONECT C2 4 C1 F1 C3 H2 CONECT F1 1 C2 CONECT C3 4 C2 O3 C4 HC CONECT O3 2 C3 HD CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HE CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT HA 1 O2' CONECT H3 1 N3 CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H2 1 C2 CONECT HC 1 C3 CONECT HD 1 O3 CONECT H4 1 C4 CONECT HE 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT HO1 1 O2A CONECT HO2 1 O2B END HET U2F 59 HETNAM U2F URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE FORMUL U2F C15 H23 F1 N2 O16 P2 RESIDUE U2G 64 CONECT N1G 3 C2G C6G H1G CONECT C2G 3 N1G N2G N3G CONECT N2G 3 C2G H2G1 H2G2 CONECT N3G 2 C2G C4G CONECT C4G 3 N3G C5G N9G CONECT C5G 3 C4G C6G N7G CONECT C6G 3 N1G C5G O6G CONECT O6G 1 C6G CONECT N7G 2 C5G C8G CONECT C8G 3 N7G N9G H8G CONECT N9G 3 C4G C8G C1B CONECT C1B 4 N9G C2B O4B H1G' CONECT C2B 4 C1B O2B C3B H2G' CONECT O2B 2 C2B HOG2 CONECT C3B 4 C2B O3B C4B H3G' CONECT O3B 2 C3B HOG3 CONECT C4B 4 C3B O4B C5B H4G' CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5G1 H5G2 CONECT O5B 2 C5B P CONECT P 4 O5B O1P O2P O2D CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5D 2 C5D HOU5 CONECT C5D 4 O5D C4D H5U1 H5U2 CONECT C4D 4 C5D O4D C3D H4U' CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3U' CONECT O3D 2 C3D HOU3 CONECT C2D 4 C3D O2D C1D H2U' CONECT O2D 2 P C2D CONECT C1D 4 O4D C2D N1U H1U' CONECT N1U 3 C1D C2U C6U CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 3 C2U C4U H3U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT H1G 1 N1G CONECT H2G1 1 N2G CONECT H2G2 1 N2G CONECT H8G 1 C8G CONECT H1G' 1 C1B CONECT H2G' 1 C2B CONECT HOG2 1 O2B CONECT H3G' 1 C3B CONECT HOG3 1 O3B CONECT H4G' 1 C4B CONECT H5G1 1 C5B CONECT H5G2 1 C5B CONECT HOP2 1 O2P CONECT HOU5 1 O5D CONECT H5U1 1 C5D CONECT H5U2 1 C5D CONECT H4U' 1 C4D CONECT H3U' 1 C3D CONECT HOU3 1 O3D CONECT H2U' 1 C2D CONECT H1U' 1 C1D CONECT H3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U END HET U2G 64 HETSYN U2G PHOSPHORIC ACID-2'-[2'-DEOXY-URIDINE]ESTER-5'-GUANOSINE HETSYN 2 U2G ESTER HETNAM U2G URIDYLYL-2'-5'-PHOSPHO-GUANOSINE FORMUL U2G C19 H24 N7 O13 P1 RESIDUE U2L 47 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' CA' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O3' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT C7 4 C5 H71 H72 H73 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET U2L 47 HETNAM U2L 5-METHYL-3'-O-METHOXYETHYL URIDINE-5'-MONOPHOSPHATE FORMUL U2L C13 H21 N2 O10 P1 RESIDUE U2N 35 CONECT OP3 2 P HO3P CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' H2'1 H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO3P 1 OP3 CONECT HO2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H2'1 1 N2' CONECT H2'' 1 N2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET U2N 35 HETNAM U2N 2'-AMINO-2'-DEOXYURIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL U2N C9 H14 N3 O8 P1 RESIDUE U2P 34 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' P CONECT P 4 O2' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H2' 1 C2' CONECT H2P 1 O2P CONECT H3P 1 O3P CONECT H3' 1 C3' CONECT H1 1 O3' END HET U2P 34 HETSYN U2P URIDINE-2'-PHOSPHATE; 2'-URIDINEMONOPHOSPHATE HETNAM U2P PHOSPHORIC ACID MONO-[2-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIM HETNAM 2 U2P IDIN-1-YL)-4-HYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3 HETNAM 3 U2P -YL] ESTER FORMUL U2P C9 H13 N2 O9 P1 RESIDUE U2S 41 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C6 C1' C2 CONECT N3 3 C4 C2 HN3 CONECT OAM 2 CAK CAJ CONECT CAK 4 OAM CAM HAK HAKA CONECT CAM 4 CAK NBA HAM HAMA CONECT CAJ 4 OAM CAL HAJ HAJA CONECT CAL 4 CAJ NBA HAL HALA CONECT NBA 3 CAM CAL C5' CONECT C5' 4 NBA C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT O4 1 C4 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET U2S 41 HETNAM U2S 1-(5-deoxy-5-morpholin-4-yl-alpha-L-arabinofuranosyl)py HETNAM 2 U2S rimidine-2,4(1H,3H)-dione FORMUL U2S C13 H19 N3 O6 RESIDUE U2X 43 CONECT N 3 CA H1 H2 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 N C CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ HE11 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C7 CONECT C7 4 OH C3 H72 H71 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C7 C2 C4 H31 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT H1 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE2 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT OXT 2 C H3 CONECT H3 1 OXT END HET U2X 43 HETNAM U2X O-(cyclohexylmethyl)-L-tyrosine FORMUL U2X C16 H23 N1 O3 RESIDUE U2Z 31 CONECT C12 3 C11 C13 H12 CONECT C11 3 C12 C10 H11 CONECT C13 3 C12 C14 H13 CONECT C10 3 C11 C9 H10 CONECT C3 3 C4 C2 H3 CONECT C14 3 C13 C9 C15 CONECT C9 3 C10 C14 N8 CONECT C4 3 C3 C5 N7 CONECT C2 3 C3 C1 N8 CONECT C1 4 C2 H11C H12C H13C CONECT C15 4 C14 N16 H151 H152 CONECT C5 4 C4 O6 H51C H52C CONECT N7 2 C4 N8 CONECT N8 3 C9 C2 N7 CONECT N16 3 C15 H161 H162 CONECT O6 2 C5 H6 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H3 1 C3 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H6 1 O6 END HET U2Z 31 HETNAM U2Z [1-[2-(aminomethyl)phenyl]-5-methyl-pyrazol-3-yl]methan HETNAM 2 U2Z ol FORMUL U2Z C12 H15 N3 O1 RESIDUE U31 45 CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' CC HB'1 HB'2 CONECT CC 4 CB' ND' HCC1 HCC2 CONECT ND' 3 CC HD'1 HD'2 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HD'1 1 ND' CONECT HD'2 1 ND' END HET U31 45 HETNAM U31 2'-O-3-AMINOPROPYL 2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL U31 C12 H20 N3 O9 P1 RESIDUE U32 34 CONECT O1 1 S16 CONECT O2 1 S16 CONECT C2 3 C3 N9 H2 CONECT C3 3 C2 C4 S7 CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT C6 4 C4 H6C1 H6C2 H6C3 CONECT S7 2 C3 C8 CONECT C8 3 S7 N9 N90 CONECT N9 2 C2 C8 CONECT N11 3 S16 H111 H112 CONECT C13 3 C14 C19 H13 CONECT C14 3 C13 C16 S16 CONECT N90 3 C8 C18 H90 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 N90 C17 C19 CONECT C19 3 C13 C18 H19 CONECT S16 4 O1 O2 N11 C14 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H13 1 C13 CONECT H90 1 N90 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 END HET U32 34 HETSYN U32 PNU-230032 HETNAM U32 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMI HETNAM 2 U32 DE FORMUL U32 C12 H15 N3 O2 S2 RESIDUE U33 28 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HA CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT BR 1 C5 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HA 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' END HET U33 28 HETNAM U33 5-BROMO-2'-DEOXY URIDINE FORMUL U33 C9 H11 Br1 N2 O5 RESIDUE U34 37 CONECT OXT 2 C HXT CONECT O3P 2 P H3P CONECT P 4 O3P O1P O2P C CONECT O1P 1 P CONECT O2P 2 P H2P CONECT C5' 4 C4' C H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C 4 OXT P C5' H CONECT C6 3 N1 C5 H6 CONECT HXT 1 OXT CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H 1 C CONECT H6 1 C6 END HET U34 37 HETNAM U34 URIDINE 5'-MONOMETHYLPHOSPHATE FORMUL U34 C10 H15 N2 O9 P1 RESIDUE U36 44 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT CD' 4 OC' HD'1 HD'2 HD'3 CONECT OC' 2 CB' CD' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET U36 44 HETNAM U36 2'-O-METHYOXYETHYL-URIDINE-5'-MONOPHOSPHATE FORMUL U36 C12 H19 N2 O10 P1 RESIDUE U37 34 CONECT O3P 1 P CONECT P 4 O3P S O1P O5' CONECT S 2 P HS CONECT O1P 2 P H1P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HS 1 S CONECT H1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET U37 34 HETNAM U37 URIDINE 5'-MONOTHIOPHOSPHATE FORMUL U37 C9 H13 N2 O8 P1 S1 RESIDUE U3H 45 CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 4 N1 O2 N3 H2' CONECT O2 2 C2 HO5 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2'' CONECT O2' 2 C2' HA CONECT C3' 4 C2' C4' H3' H3'2 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HO4 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO1 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HO3 CONECT O3G 2 PG HO2 CONECT H6 1 C6 CONECT H2' 1 C2 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2'' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H3'2 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO1 1 O2B CONECT HO2 1 O3G CONECT HO3 1 O2G CONECT HO4 1 O2A CONECT HO5 1 O2 END HET U3H 45 HETNAM U3H 3'-DEOXY-URIDINE 5'-TRIPHOSPHATE FORMUL U3H C9 H17 N2 O14 P3 RESIDUE U3P 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT P 4 O1P O2P O3P O3' CONECT O1P 2 P HOP1 CONECT O2P 1 P CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HOP1 1 O1P CONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET U3P 34 HETNAM U3P 3'-URIDINEMONOPHOSPHATE FORMUL U3P C9 H13 N2 O9 P1 RESIDUE U3S 43 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C6 C1' C2 CONECT N3 3 C4 C2 HN3 CONECT CAV 4 CAK CAJ HAV HAVA CONECT CAK 4 CAV CAM HAK HAKA CONECT CAM 4 CAK NBA HAM HAMA CONECT CAJ 4 CAV CAL HAJ HAJA CONECT CAL 4 CAJ NBA HAL HALA CONECT NBA 3 CAM CAL C5' CONECT C5' 4 NBA C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT O4 1 C4 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' END HET U3S 43 HETNAM U3S 1-(5-deoxy-5-piperidin-1-yl-alpha-L-arabinofuranosyl)py HETNAM 2 U3S rimidine-2,4(1H,3H)-dione FORMUL U3S C14 H21 N3 O5 RESIDUE U3X 44 CONECT C 3 O CA OXT CONECT N 3 CA H22 H2 CONECT O 1 C CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 CB CONECT C04 3 C03 C05 H03 CONECT C05 3 C04 C06 H04 CONECT C06 3 C01 C05 N01 CONECT N01 3 C06 C07 H05 CONECT C07 4 N01 C08 H07 H06 CONECT C08 4 C07 C09 C13 H08 CONECT C09 4 C08 C10 H09 H10 CONECT C10 4 C09 C11 H11 H12 CONECT C11 4 C10 C12 H14 H13 CONECT C12 4 C11 C13 H16 H15 CONECT C13 4 C08 C12 H17 H18 CONECT CB 4 C03 CA H20 H19 CONECT CA 4 C N CB H21 CONECT H22 1 N CONECT H2 1 N CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C04 CONECT H04 1 C05 CONECT H05 1 N01 CONECT H07 1 C07 CONECT H06 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H10 1 C09 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H14 1 C11 CONECT H13 1 C11 CONECT H16 1 C12 CONECT H15 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H20 1 CB CONECT H19 1 CB CONECT H21 1 CA CONECT OXT 2 C H1 CONECT H1 1 OXT END HET U3X 44 HETNAM U3X 4-[(cyclohexylmethyl)amino]-L-phenylalanine FORMUL U3X C16 H24 N2 O2 RESIDUE U46 59 CONECT OAX 2 CAW HAX CONECT CAW 3 OAX OAY CAR CONECT OAY 1 CAW CONECT CAR 4 CAW CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAO HAP1 HAP2 CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAO CAF HAN CONECT CAF 4 CAN CAD HAF1 HAF2 CONECT CAD 4 CAF CAC CAE HAD CONECT CAC 4 CAD CAB CAT HAC CONECT CAB 4 CAC CAA HAB1 HAB2 CONECT CAT 4 CAC OAS HAT1 HAT2 CONECT OAS 2 CAT CAA CONECT CAA 4 CAB OAS CAE HAA CONECT CAE 4 CAD CAA CAG HAE CONECT CAG 3 CAE CAH HAG CONECT CAH 3 CAG CAI HAH CONECT CAI 4 CAH OAU CAJ HAI CONECT OAU 2 CAI HAU CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAV HAM1 HAM2 CONECT CAV 4 CAM HAV1 HAV2 HAV3 CONECT HAX 1 OAX CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAA 1 CAA CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAU 1 OAU CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAV3 1 CAV END HET U46 59 HETSYN U46 9,11-DIDEOXY-9,11-METHANOEPOXY PROSTAGLANDIN F2 HETNAM U46 (5E)-7-{6-[(1E)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1 HETNAM 2 U46 ]HEPT-5-YL}HEPT-5-ENOIC ACID FORMUL U46 C21 H34 O4 RESIDUE U49 54 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 N5 C6 CONECT C3 3 C1 C7 C8 CONECT C4 3 C1 C9 H41 CONECT N5 3 C2 C10 C11 CONECT C6 3 C2 C12 H61 CONECT C7 3 C3 C13 H71 CONECT C8 3 C3 C12 H81 CONECT C9 3 C4 C13 O14 CONECT C10 4 N5 C15 H101 H102 CONECT C11 3 N5 C17 O39 CONECT C12 3 C6 C8 H121 CONECT C13 3 C7 C9 H131 CONECT O14 2 C9 C18 CONECT C15 4 C10 C17 H151 H152 CONECT C17 4 C11 C15 N54 H171 CONECT C18 3 O14 C20 C21 CONECT C20 3 C18 C23 C24 CONECT C21 3 C18 C25 H211 CONECT C22 4 C26 N54 H221 H222 CONECT C23 3 C20 C27 H231 CONECT C24 2 C20 N28 CONECT C25 3 C21 C27 C29 CONECT C26 3 C22 N30 C31 CONECT C27 3 C23 C25 H271 CONECT N28 1 C24 CONECT C29 4 C25 N30 H291 H292 CONECT N30 3 C26 C29 C32 CONECT C31 3 C26 N33 H311 CONECT C32 3 N30 N33 H321 CONECT N33 2 C31 C32 CONECT O39 1 C11 CONECT N54 3 C17 C22 H541 CONECT H41 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H271 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H541 1 N54 END HET U49 54 HETSYN U49 COMPOUND 49 HETNAM U49 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12, HETNAM 2 U49 14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9, HETNAM 3 U49 12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE FORMUL U49 C26 H21 N5 O2 RESIDUE U4S 40 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C6 C1' C2 CONECT N3 3 C4 C2 HN3 CONECT CAJ 4 CAH NAT HAJ HAJA CONECT C5' 4 C4' NAT H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT O4 1 C4 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT CAI 4 CAG NAT HAI HAIA CONECT CAG 4 CAI CAH HAG HAGA CONECT CAH 4 CAJ CAG HAH HAHA CONECT NAT 3 CAJ C5' CAI CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH END HET U4S 40 HETNAM U4S 1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)p HETNAM 2 U4S yrimidine-2,4(1H,3H)-dione FORMUL U4S C13 H19 N3 O5 RESIDUE U51 56 CONECT OAW 1 CAV CONECT CAV 3 OAW OAX CAR CONECT OAX 2 CAV H1 CONECT CAR 4 CAV CAQ H2 H3 CONECT CAQ 4 CAR CAP H4 H5 CONECT CAP 4 CAQ CAO H6 H7 CONECT CAO 3 CAP CAN H8 CONECT CAN 3 CAO CAF H10 CONECT CAF 4 CAN CAD H12 H13 CONECT CAD 4 CAF CAC CAE H14 CONECT CAC 4 CAD CAB NAT H15 CONECT CAB 4 CAC CAA H16 H17 CONECT NAT 2 CAC NAS CONECT NAS 2 NAT CAA CONECT CAA 4 CAB NAS CAE H20 CONECT CAE 4 CAD CAA CAG H21 CONECT CAG 3 CAE CAH H22 CONECT CAH 3 CAG CAI H23 CONECT CAI 4 CAH CAJ H24 H25 CONECT CAJ 4 CAI CAK H26 H27 CONECT CAK 4 CAJ CAL H28 H29 CONECT CAL 4 CAK CAM H30 H31 CONECT CAM 4 CAL CAU H32 H33 CONECT CAU 4 CAM H34 H35 H36 CONECT H1 1 OAX CONECT H2 1 CAR CONECT H3 1 CAR CONECT H4 1 CAQ CONECT H5 1 CAQ CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAO CONECT H10 1 CAN CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 CAD CONECT H15 1 CAC CONECT H16 1 CAB CONECT H17 1 CAB CONECT H20 1 CAA CONECT H21 1 CAE CONECT H22 1 CAG CONECT H23 1 CAH CONECT H24 1 CAI CONECT H25 1 CAI CONECT H26 1 CAJ CONECT H27 1 CAJ CONECT H28 1 CAK CONECT H29 1 CAK CONECT H30 1 CAL CONECT H31 1 CAL CONECT H32 1 CAM CONECT H33 1 CAM CONECT H34 1 CAU CONECT H35 1 CAU CONECT H36 1 CAU END HET U51 56 HETSYN U51 9,11-AZOPROSTA-5Z,13E-DIEN-1-OIC ACID; U-51605 HETNAM U51 (5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazab HETNAM 2 U51 icyclo[2.2.1]hept-2-en-5-yl}hept-5-enoic acid FORMUL U51 C20 H32 N2 O2 RESIDUE U55 29 CONECT N17 3 C11 H171 H172 CONECT C11 3 N17 N12 C16 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 H131 CONECT N14 2 C13 C15 CONECT C16 3 C11 C15 H161 CONECT C15 3 N14 C16 N18 CONECT N18 3 C15 C01 H181 CONECT C01 3 N18 C06 C02 CONECT C06 3 C01 C05 H061 CONECT C05 3 C06 C04 H051 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 H031 CONECT C04 3 C05 C03 S07 CONECT S07 4 C04 O08 O09 N10 CONECT O08 1 S07 CONECT O09 1 S07 CONECT N10 3 S07 H101 H102 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H181 1 N18 CONECT H061 1 C06 CONECT H051 1 C05 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H101 1 N10 CONECT H102 1 N10 END HET U55 29 HETNAM U55 4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE FORMUL U55 C10 H11 N5 O2 S1 RESIDUE U5P 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET U5P 34 HETNAM U5P URIDINE-5'-MONOPHOSPHATE FORMUL U5P C9 H13 N2 O9 P1 RESIDUE U63 44 CONECT C6 4 C1 O6 H1 H2 CONECT O5 2 C1 C5 CONECT C1 4 C6 O5 C2 H3 CONECT O4' 2 C5 C4' CONECT C2 4 C1 C3 O2 H4 CONECT O5' 2 C5' C1' CONECT C3 4 C2 C4 O3 H5 CONECT O3' 2 C3' H6 CONECT C4 4 C3 C5 O4 H7 CONECT F1 1 C2' CONECT C5 4 O5 O4' C4 H8 CONECT O1' 2 C1' H9 CONECT C4' 4 O4' C5' C3' H10 CONECT O6' 2 C6' H11 CONECT C5' 4 O5' C4' C6' H12 CONECT O4 2 C4 H13 CONECT C1' 4 O5' O1' C2' H14 CONECT O3 2 C3 H15 CONECT C2' 4 F1 C1' C3' H16 CONECT O2 2 C2 H17 CONECT C3' 4 O3' C4' C2' H18 CONECT O6 2 C6 H19 CONECT C6' 4 O6' C5' H20 H21 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 O3' CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 O1' CONECT H10 1 C4' CONECT H11 1 O6' CONECT H12 1 C5' CONECT H13 1 O4 CONECT H14 1 C1' CONECT H15 1 O3 CONECT H16 1 C2' CONECT H17 1 O2 CONECT H18 1 C3' CONECT H19 1 O6 CONECT H20 1 C6' CONECT H21 1 C6' END HET U63 44 HETNAM U63 2-deoxy-2-fluoro-4-O-beta-D-glucopyranosyl-beta-D-gluco HETNAM 2 U63 pyranose FORMUL U63 C12 H21 F1 O10 RESIDUE U66 61 CONECT C 3 C1 C2 C3 CONECT C1 3 C N C4 CONECT C2 3 C C5 C6 CONECT C3 3 C C7 H31 CONECT N 3 C1 C8 C9 CONECT C4 3 C1 C10 H41 CONECT C5 3 C2 C11 H51 CONECT C6 3 C2 C10 H61 CONECT C7 3 C3 C11 O CONECT C8 3 N C12 O13 CONECT C9 4 N C14 H91 H92 CONECT C10 3 C4 C6 H101 CONECT C11 3 C5 C7 H111 CONECT O 2 C7 C15 CONECT C12 4 C8 C14 N16 H121 CONECT O13 1 C8 CONECT C14 4 C9 C12 H141 H142 CONECT C15 4 O C17 C18 H151 CONECT N16 3 C12 C19 H161 CONECT C17 4 C15 C20 C21 H117 CONECT C18 4 C15 C22 H181 H182 CONECT C19 4 N16 C23 H191 H192 CONECT C20 4 C17 C24 H201 H202 CONECT C21 2 C17 N25 CONECT C22 3 C18 C24 C26 CONECT C23 4 C19 C27 H231 H232 CONECT C24 3 C20 C22 H241 CONECT N25 1 C21 CONECT C26 4 C22 N28 H261 H262 CONECT C27 3 C23 N28 C29 CONECT N28 3 C26 C27 C30 CONECT C29 3 C27 NZ H291 CONECT C30 3 N28 NZ H301 CONECT NZ 2 C29 C30 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H161 1 N16 CONECT H117 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H301 1 C30 END HET U66 61 HETSYN U66 COMPOUND 66 HETNAM U66 (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO HETNAM 2 U66 -12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,1 HETNAM 3 U66 3]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE FORMUL U66 C27 H27 N5 O2 RESIDUE U6B 52 CONECT C27 2 C24 N28 CONECT C9 3 C8 N10 H9 CONECT C23 3 C22 C24 H23 CONECT C25 3 C26 C24 H25 CONECT C22 3 C23 C21 H22 CONECT C26 3 C25 C21 H26 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C1 3 C2 C6 H1 CONECT C5 3 C4 C6 H5 CONECT C24 3 C27 C23 C25 CONECT C21 3 C22 C26 C3 CONECT C3 3 C2 C4 C21 CONECT C6 3 C1 C5 C7 CONECT C12 3 C14 N11 O13 CONECT C15 4 C16 C14 H151 H152 CONECT C19 4 C18 C14 H191 H192 CONECT C16 4 C15 O17 H161 H162 CONECT C18 4 C19 O17 H181 H182 CONECT C14 4 C12 C15 C19 N20 CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C9 C7 N11 H8 CONECT N28 1 C27 CONECT N10 2 C9 H10 CONECT N20 3 C14 H201 H202 CONECT N11 3 C12 C8 H11 CONECT O13 1 C12 CONECT O17 2 C16 C18 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H11 1 N11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 N20 CONECT H202 1 N20 END HET U6B 52 HETNAM U6B 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHEN HETNAM 2 U6B YL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE FORMUL U6B C22 H24 N4 O2 RESIDUE U6M 37 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 N1 CONECT C7 4 C6 H5 H6 H7 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H8 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H9 CONECT O2' 2 C2' H10 CONECT C3' 4 C2' O3' C4' H11 CONECT O3' 2 C3' H12 CONECT C4' 4 O4' C3' C5' H13 CONECT C5' 4 C4' O5' H14 H15 CONECT O5' 2 C5' P CONECT P 4 O5' O3P O1P O2P CONECT O3P 1 P CONECT O1P 2 P H16 CONECT O2P 2 P H17 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C1' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C4' CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 O1P CONECT H17 1 O2P END HET U6M 37 HETNAM U6M 6-methyluridine 5'-(dihydrogen phosphate) FORMUL U6M C10 H15 N2 O9 P1 RESIDUE U73 33 CONECT O11 1 C10 CONECT C10 3 O11 N9 C12 CONECT N9 2 C10 C3 CONECT C3 3 N9 N4 S2 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 C1 H5 CONECT S2 2 C3 C1 CONECT C1 3 C5 S2 C6 CONECT C6 4 C1 C8 C7 H6 CONECT C8 4 C6 H8C1 H8C2 H8C3 CONECT C7 4 C6 H7C1 H7C2 H7C3 CONECT C12 4 C10 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 H18 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 END HET U73 33 HETNAM U73 N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE FORMUL U73 C13 H15 N3 O1 S1 RESIDUE U85 59 CONECT C1 4 N1 H1 H2 H3 CONECT N1 3 C1 C2 C3 CONECT C2 4 N1 H4 H5 H6 CONECT C3 3 N1 C4 C6 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 N2 H8 CONECT C6 3 C3 C7 H9 CONECT C7 3 C6 N2 H10 CONECT N2 3 C5 C7 C8 CONECT C8 4 N2 C9 H12 H13 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H14 CONECT C11 3 C10 C14 H15 CONECT C12 3 C9 C13 H16 CONECT C13 3 C12 C14 H17 CONECT C14 3 C11 C13 C15 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H18 CONECT C17 3 C16 C20 H19 CONECT C18 3 C15 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C17 C19 C21 CONECT C21 4 C20 N3 H22 H23 CONECT N3 3 C21 C22 C26 CONECT C22 3 N3 N4 C24 CONECT N4 2 C22 C23 CONECT C23 3 N4 N5 H24 CONECT N5 2 C23 C24 CONECT C24 3 C22 N5 C25 CONECT C25 3 C24 N6 N7 CONECT N6 3 C25 H25 H26 CONECT N7 2 C25 C26 CONECT C26 3 N3 N7 H27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C23 CONECT H25 1 N6 CONECT H26 1 N6 CONECT H27 1 C26 END HET U85 59 HETNAM U85 1-((4'-((6-amino-3H-purin-3-yl)methyl)biphenyl-4-yl)met HETNAM 2 U85 hyl)-4-(dimethylamino)pyridinium FORMUL U85 C26 H26 N7 1+ RESIDUE U89 86 CONECT N 3 CA C28 HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HOE CONECT OE2 1 CD CONECT C 3 CA OT1 OT2 CONECT OT1 2 C HOT CONECT OT2 1 C CONECT C1 4 C2 OP4 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 S H71 H72 CONECT S 2 C7 C8 CONECT C8 4 S C9 H81 H82 CONECT C9 3 C8 O9 N10 CONECT O9 1 C9 CONECT N10 3 C9 C11 C22 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 O15 N16 CONECT O15 1 C15 CONECT N16 3 C15 C17 HN6 CONECT C17 3 N16 N18 N19 CONECT N18 3 C17 HN81 HN82 CONECT N19 2 C17 C20 CONECT C20 3 C14 N19 N21 CONECT N21 3 C20 HN11 HN12 CONECT C22 3 N10 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C28 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 N C25 O28 CONECT O28 1 C28 CONECT OP4 2 C1 P CONECT P 4 OP4 OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HOE 1 OE1 CONECT HOT 1 OT1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN5 1 N5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT HN6 1 N16 CONECT HN81 1 N18 CONECT HN82 1 N18 CONECT HN11 1 N21 CONECT HN12 1 N21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET U89 86 HETNAM U89 N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)- HETNAM 2 U89 PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-E HETNAM 3 U89 THYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID FORMUL U89 C27 H38 N7 O12 P1 S1 RESIDUE U8D 57 CONECT N1 3 C2 C9 C13 CONECT C2 3 N1 C3 C10 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 O12 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C4 C8 CONECT C10 4 C2 C20 H10 H10A CONECT C11 4 C3 C21 H11 H11A CONECT O12 2 C6 C24 CONECT C13 4 N1 C17 H13 H13A CONECT C14 3 C15 C19 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C10 H20 H20A H20B CONECT C21 3 C11 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 HN23 HN2A CONECT C24 4 O12 C25 H24 H24A CONECT C25 4 C24 C30 H25 H25A CONECT P26 4 O27 O28 O29 C30 CONECT O27 1 P26 CONECT O28 2 P26 HO28 CONECT O29 2 P26 HO29 CONECT C30 4 C25 P26 H30 H30A CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HO28 1 O28 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H30A 1 C30 END HET U8D 57 HETNAM U8D (3-{[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-1H-indol-5 HETNAM 2 U8D -yl]oxy}propyl)phosphonic acid FORMUL U8D C22 H27 N2 O5 P1 RESIDUE U8U 42 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C CONECT C6 3 N1 C5 H6 CONECT C 4 C5 N HC1 HC2 CONECT N 3 C CA HN1 CONECT CA 4 N HA1 HA2 HA3 CONECT C1' 4 N1 C2' O4' H1' CONECT O2' 2 C2' HO2' CONECT C2' 4 C1' O2' C3' H2' CONECT O3' 2 C3' HO3' CONECT C3' 4 C2' O3' C4' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT HC1 1 C CONECT HC2 1 C CONECT HN1 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT H1' 1 C1' CONECT HO2' 1 O2' CONECT H2' 1 C2' CONECT HO3' 1 O3' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET U8U 42 HETNAM U8U 5-METHYLAMINOMETHYL-2-THIOURIDINE-5'-MONOPHOSPHATE FORMUL U8U C11 H18 N3 O8 P1 S1 RESIDUE U94 50 CONECT O1 2 C2 HO1 CONECT C2 3 O1 C3 O4 CONECT C3 4 C2 C5 O8 H3 CONECT O4 1 C2 CONECT C5 4 C3 C6 O9 H5 CONECT C6 4 C5 C7 N10 H6 CONECT C7 4 C6 C16 H7 H7A CONECT O8 2 C3 HO8 CONECT O9 2 C5 HO9 CONECT N10 3 C6 C11 HN10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 O14 H13 H13A CONECT O14 2 C13 C15 CONECT C15 4 O14 H15 H15A H15B CONECT C16 3 C7 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT C22 3 C19 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 CL29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 CL28 CONECT C27 3 C22 C26 H27 CONECT CL28 1 C26 CONECT CL29 1 C24 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT HN10 1 N10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 END HET U94 50 HETNAM U94 4,5-dideoxy-5-(3',5'-dichlorobiphenyl-4-yl)-4-[(methoxy HETNAM 2 U94 acetyl)amino]-L-arabinonic acid FORMUL U94 C20 H21 Cl2 N1 O6 RESIDUE U98 31 CONECT NAA 3 SAD HNAA HNAB CONECT FAB 1 CAG CONECT OAC 1 SAD CONECT SAD 4 NAA OAC OAE CAM CONECT OAE 1 SAD CONECT FAF 1 CAG CONECT CAG 4 FAB FAF CAH FAO CONECT CAH 3 CAG CAI CAP CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI NAK CAR CONECT NAK 3 CAJ CAL HNAK CONECT CAL 3 NAK CAM NAS CONECT CAM 3 SAD CAL CAN CONECT CAN 3 CAM CAU HAN CONECT FAO 1 CAG CONECT CAP 3 CAH CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAJ CAQ HAR CONECT NAS 2 CAL CAT CONECT CAT 3 NAS CAU HAT CONECT CAU 3 CAN CAT HAU CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAI 1 CAI CONECT HNAK 1 NAK CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAU 1 CAU END HET U98 31 HETNAM U98 2-(3-(trifluoromethyl)anilino)pyridine-3-sulfonamide FORMUL U98 C12 H10 F3 N3 O2 S1 RESIDUE UA1 69 CONECT O50 1 C49 CONECT C49 3 O50 O51 N32 CONECT O51 2 C49 C52 CONECT C52 4 O51 C55 C54 C53 CONECT C55 4 C52 H551 H552 H553 CONECT C54 4 C52 H541 H542 H543 CONECT C53 4 C52 H531 H532 H533 CONECT N32 3 C49 C31 HN32 CONECT C31 4 N32 C34 C28 H31 CONECT C34 4 C31 C37 H341 H342 CONECT C37 3 C34 C39 C40 CONECT C39 3 C37 C42 H39 CONECT C42 3 C39 C38 H42 CONECT C38 3 C42 O47 C41 CONECT O47 2 C38 HO47 CONECT C41 3 C38 C40 H41 CONECT C40 3 C37 C41 H40 CONECT C28 3 C31 O30 N19 CONECT O30 1 C28 CONECT N19 3 C28 C11 HN19 CONECT C11 4 N19 C20 C66 H11 CONECT C20 3 C11 N22 O21 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 H231 H232 H233 CONECT O21 1 C20 CONECT C66 4 C11 C7 H661 H662 CONECT C7 3 C66 C4 C3 CONECT C4 3 C7 C2 H4 CONECT C2 3 C4 C5 H2 CONECT C3 3 C7 C6 H3 CONECT C6 3 C3 C5 H6 CONECT C5 3 C2 C6 N9 CONECT N9 3 C5 S14 HN9 CONECT S14 4 N9 O15 O16 O17 CONECT O15 2 S14 HO15 CONECT O16 1 S14 CONECT O17 1 S14 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT HN32 1 N32 CONECT H31 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H39 1 C39 CONECT H42 1 C42 CONECT HO47 1 O47 CONECT H41 1 C41 CONECT H40 1 C40 CONECT HN19 1 N19 CONECT H11 1 C11 CONECT HN22 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HO15 1 O15 END HET UA1 69 HETNAM UA1 N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-(SULFOAMIN HETNAM 2 UA1 O)-L-PHENYLALANINAMIDE FORMUL UA1 C24 H32 N4 O8 S1 RESIDUE UA2 34 CONECT C2 3 N3 N1 H2 CONECT C4 3 C5 C9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' N4' C3' H4' CONECT N4' 3 C4' C1' HN4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N4' C2' C9 H1' CONECT C9 3 C4 C1' C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C8 3 C9 N7 H8 CONECT N7 3 C5 C8 HN7 CONECT N6 3 C6 HN61 HN62 CONECT H2 1 C2 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HN4' 1 N4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN7 1 N7 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET UA2 34 HETNAM UA2 3,4-PYRROLIDINEDIOL,2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMID HETNAM 2 UA2 IN-7-YL)-5-(HYDROXYMETHYL)-2S,3S,4R,5R FORMUL UA2 C11 H15 N5 O3 RESIDUE UA3 34 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H51 H52 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 N1 O4' C2' H1' CONECT O3P 2 P H3P CONECT P 4 O3' O3P O1P O2P CONECT O1P 1 P CONECT O2P 2 P H2P CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H5' 1 O5' CONECT H51 1 C5' CONECT H52 1 C5' CONECT H4 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H1' 1 C1' CONECT H3P 1 O3P CONECT H2P 1 O2P END HET UA3 34 HETSYN UA3 1-(3-O-PHOSPHONO-BETA-L-ARABINOFURANOSYL)PYRIMIDINE-2,4 HETSYN 2 UA3 (1H,3H)-DIONE HETNAM UA3 URACIL ARABINOSE-3'-PHOSPHATE FORMUL UA3 C9 H13 N2 O9 P1 RESIDUE UA4 62 CONECT C5 3 N4 N6 N8 CONECT C10 4 C9 H101 H102 H103 CONECT C13 3 C14 C12 H13 CONECT C15 3 N20 C16 C14 CONECT C22 4 N20 C23 H221 H222 CONECT C24 4 C23 O25 H241 H242 CONECT C26 4 O25 H261 H262 H263 CONECT C28 3 C29 C27 H28 CONECT F34 1 C31 CONECT C31 3 F34 C32 C30 CONECT C32 3 C31 C27 H32 CONECT C30 3 C31 C29 H30 CONECT C29 3 C28 C30 F33 CONECT F33 1 C29 CONECT C27 3 C28 C32 C18 CONECT C18 4 C27 C35 C19 O17 CONECT C35 4 C18 H351 H352 H353 CONECT C19 3 C18 O21 N20 CONECT O21 1 C19 CONECT N20 3 C15 C22 C19 CONECT C23 4 C22 C24 H231 H232 CONECT O25 2 C24 C26 CONECT C16 3 C15 C11 H16 CONECT C14 3 C13 C15 O17 CONECT O17 2 C18 C14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C2 CONECT C2 3 C11 C1 C3 CONECT C1 3 C2 C9 N6 CONECT C9 4 C10 C1 H91 H92 CONECT C3 3 C2 N7 N4 CONECT N7 3 C3 HN71 HN72 CONECT N4 2 C5 C3 CONECT N6 2 C5 C1 CONECT N8 3 C5 HN81 HN82 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H13 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H28 1 C28 CONECT H32 1 C32 CONECT H30 1 C30 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 END HET UA4 62 HETNAM UA4 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLU HETNAM 2 UA4 OROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZ HETNAM 3 UA4 IN-3(4H)-ONE FORMUL UA4 C25 H27 F2 N5 O3 RESIDUE UA5 24 CONECT O3 1 S1 CONECT S1 4 O3 O1 O2 N1 CONECT O1 1 S1 CONECT O2 2 S1 HO2 CONECT N1 3 S1 C3 HN1 CONECT C3 3 N1 C6 C1 CONECT C6 3 C3 C2 H6 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 C7 C4 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 H81 H82 H83 CONECT C4 3 C5 C1 H4 CONECT C1 3 C3 C4 H1 CONECT HO2 1 O2 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H4 1 C4 CONECT H1 1 C1 END HET UA5 24 HETNAM UA5 (4-ETHYLPHENYL)SULFAMIC ACID FORMUL UA5 C8 H11 N1 O3 S1 RESIDUE UAA 18 CONECT O2 1 C2 CONECT N3 3 C4 C2 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 N1 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 3 C7 O8A O8B CONECT O8A 1 C8 CONECT O8B 2 C8 HO1 CONECT O4 1 C4 CONECT C2 3 O2 N3 N1 CONECT N1 3 C6 C2 H1 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H1 1 N1 CONECT HO1 1 O8B END HET UAA 18 HETSYN UAA 6-CARBOXYMETHYLURACIL HETNAM UAA URACIL-6-ACETIC ACID FORMUL UAA C6 H6 N2 O4 RESIDUE UAD 56 CONECT N1 3 C2 C6 C1C CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O01 O02 O1A O5C CONECT PB 4 O02 O1B O2B O3B CONECT O01 1 PA CONECT O02 2 PA PB CONECT C1A 4 C2A O3B O5A H1A CONECT O1A 2 PA HO1A CONECT O1B 2 PB HO1B CONECT C1C 4 N1 C2C O4C H1C CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT O2B 1 PB CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT O3B 2 PB C1A CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1C C4C CONECT O5A 2 C1A C5M CONECT C5C 4 C4C O5C H5C H5CA CONECT O5C 2 PA C5C CONECT C5M 4 C4A O5A H5M H5MA CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1A 1 C1A CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT H1C 1 C1C CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H4A 1 C4A CONECT HO4A 1 O4A CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT HN3 1 N3 END HET UAD 56 HETNAM UAD [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)- HETNAM 2 UAD yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2S,3R,4S, HETNAM 3 UAD 5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen HETNAM 4 UAD diphosphate FORMUL UAD C14 H22 N2 O16 P2 RESIDUE UAG 101 CONECT C6 3 C5 N1 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 C1B CONECT C1B 4 N1 C2B O4B H1B CONECT C2B 4 C1B O2' C3B H2B CONECT O2' 2 C2B HO'2 CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO'3 CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1' CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C1' 4 O1' C2' O5' H1' CONECT O1' 2 PB C1' CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' C7' HN2' CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' C18 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO6' CONECT C18 4 O3' C20 C19 H18 CONECT C20 4 C18 H201 H202 H203 CONECT C19 3 C18 O18 N4 CONECT O18 1 C19 CONECT N4 3 C19 C21 HN4 CONECT C21 4 N4 C23 C22 H21 CONECT C23 4 C21 H231 H232 H233 CONECT C22 3 C21 O19 N5 CONECT O19 1 C22 CONECT N5 3 C22 C24 HN5 CONECT C24 4 N5 C25 C28 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 O20 O21 CONECT O20 1 C27 CONECT O21 2 C27 HO1 CONECT C28 3 C24 O22 O23 CONECT O22 1 C28 CONECT O23 2 C28 HO3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO'2 1 O2' CONECT H3B 1 C3B CONECT HO'3 1 O3B CONECT H4B 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6' 1 O6' CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN4 1 N4 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN5 1 N5 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO1 1 O21 CONECT HO3 1 O23 END HET UAG 101 HETNAM UAG URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-GLU HETNAM 2 UAG TAMATE FORMUL UAG C28 H43 N5 O23 P2 RESIDUE UAL 17 CONECT C 3 O CA OXT CONECT N 3 CA HN H5 CONECT O 1 C CONECT C1 3 N1 N2 O2 CONECT N1 3 C1 CB H6 CONECT N2 3 C1 HN2 HN2A CONECT O2 1 C1 CONECT CA 3 C N CB CONECT CB 3 N1 CA HB CONECT OXT 2 C HXT CONECT HN 1 N CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HB 1 CB CONECT H5 1 N CONECT H6 1 N1 CONECT HXT 1 OXT END HET UAL 17 HETNAM UAL (2Z)-2-amino-3-(carbamoylamino)prop-2-enoic acid FORMUL UAL C4 H7 N3 O3 RESIDUE UAM 59 CONECT CAO 4 CAW CBD H1 H2 CONECT CAW 3 CAO CAM CAX CONECT CAM 3 CAW CAK H3 CONECT CAK 3 CAM CAL H4 CONECT CAL 3 CAK CAV H5 CONECT CAV 3 CAL OAH CAX CONECT OAH 2 CAV H6 CONECT CAX 3 CAW CAV CAU CONECT CAU 3 CAX OAG OAR CONECT OAG 1 CAU CONECT OAR 2 CAU CBD CONECT CBD 4 CAO OAR CBC H7 CONECT CBC 4 CBD CAP NAQ H8 CONECT CAP 4 CBC CAY H9 H10 CONECT CAY 4 CAP CAB CAA H11 CONECT CAB 4 CAY H12 H13 H14 CONECT CAA 4 CAY H15 H16 H17 CONECT NAQ 3 CBC CAT H18 CONECT CAT 3 NAQ OAF CBA CONECT OAF 1 CAT CONECT CBA 4 CAT OAI CBB H19 CONECT OAI 2 CBA H20 CONECT CBB 4 CBA OAJ CAZ H21 CONECT OAJ 2 CBB H22 CONECT CAZ 4 CBB NAD CAN H23 CONECT NAD 3 CAZ H24 H25 CONECT CAN 4 CAZ CAS H27 H28 CONECT CAS 3 CAN OAE NAC CONECT OAE 1 CAS CONECT NAC 3 CAS H29 H30 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAM CONECT H4 1 CAK CONECT H5 1 CAL CONECT H6 1 OAH CONECT H7 1 CBD CONECT H8 1 CBC CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAY CONECT H12 1 CAB CONECT H13 1 CAB CONECT H14 1 CAB CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 NAQ CONECT H19 1 CBA CONECT H20 1 OAI CONECT H21 1 CBB CONECT H22 1 OAJ CONECT H23 1 CAZ CONECT H24 1 NAD CONECT H25 1 NAD CONECT H27 1 CAN CONECT H28 1 CAN CONECT H29 1 NAC CONECT H30 1 NAC END HET UAM 59 HETNAM UAM Amicoumacin A FORMUL UAM C20 H29 N3 O7 RESIDUE UAP 24 CONECT S 4 O2 O1S O2S O3S CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 S C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C1 C5 CONECT C6 3 C5 O61 O62 CONECT O1S 2 S HO1S CONECT O2S 1 S CONECT O3S 1 S CONECT O61 2 C6 HO61 CONECT O62 1 C6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO1S 1 O1S CONECT HO61 1 O61 END HET UAP 24 HETNAM UAP 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic ac HETNAM 2 UAP id FORMUL UAP C6 H8 O9 S1 RESIDUE UAR 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET UAR 34 HETNAM UAR URACIL ARABINOSE-5'-PHOSPHATE FORMUL UAR C9 H13 N2 O9 P1 RESIDUE UB1 39 CONECT O23 1 C22 CONECT C22 3 O23 O24 C21 CONECT O24 2 C22 HO24 CONECT C21 3 C22 S20 C17 CONECT S20 2 C21 C19 CONECT C19 3 S20 BR26 C18 CONECT BR26 1 C19 CONECT C18 3 C19 BR25 C17 CONECT BR25 1 C18 CONECT C17 3 C21 C18 C16 CONECT C16 4 C17 N3 H161 H162 CONECT N3 3 C16 C2 C4 CONECT C2 3 N3 O14 C1 CONECT O14 1 C2 CONECT C1 3 C2 C13 C6 CONECT C13 4 C1 H131 H132 H133 CONECT C6 3 C1 N5 H6 CONECT C4 3 N3 O15 N5 CONECT O15 1 C4 CONECT N5 3 C6 C4 C7 CONECT C7 4 N5 C8 H71 H72 CONECT C8 4 C7 N9 C10 H8 CONECT N9 3 C8 HN91 HN92 CONECT C10 3 C8 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT HO24 1 O24 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HO12 1 O12 END HET UB1 39 HETNAM UB1 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo- HETNAM 2 UB1 3,6-dihydropyrimidin-1(2H)-yl}methyl)-4,5-dibromothioph HETNAM 3 UB1 ene-2-carboxylic acid FORMUL UB1 C14 H13 Br2 N3 O6 S1 RESIDUE UB2 57 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C29 H1 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT C29 3 C1 H29 C28 CONECT C28 3 H28 C29 C4 CONECT C4 3 C3 C28 C5 CONECT C5 4 H5 H5A C4 O6 CONECT O6 2 C5 C7 CONECT C7 3 O6 O27 N8 CONECT O27 1 C7 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 P10 H9 H9A CONECT P10 4 C9 O12 O11 N13 CONECT O12 1 P10 CONECT O11 2 P10 HO11 CONECT N13 3 P10 C14 HN13 CONECT C14 4 N13 C16 C15 H14 CONECT C16 3 C14 O26 N17 CONECT O26 1 C16 CONECT C15 4 C14 H15 H15A H15B CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C22 C19 H18 CONECT C22 4 C18 C23 H22 H22A CONECT C23 4 C22 C25 C24 H23 CONECT C25 4 C23 H25 H25A H25B CONECT C24 4 C23 H24 H24A H24B CONECT C19 3 C18 O21 O20 CONECT O21 1 C19 CONECT O20 2 C19 HO20 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO11 1 O11 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HO20 1 O20 END HET UB2 57 HETNAM UB2 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UB2 sphoryl]-L-alanyl-L-leucine FORMUL UB2 C18 H28 N3 O7 P1 RESIDUE UB3 63 CONECT C7 3 O29 O6 N8 CONECT O29 1 C7 CONECT O6 2 C7 C5 CONECT C5 4 O6 C4 H5 H5A CONECT C4 3 C5 C30 C3 CONECT C30 3 C4 C31 H30 CONECT C31 3 C30 C1 H31 CONECT C1 3 C31 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 P10 H9 H9A CONECT P10 4 C9 O12 O11 N13 CONECT O12 1 P10 CONECT O11 2 P10 HO11 CONECT N13 3 P10 C14 HN13 CONECT C14 4 N13 C18 C15 H14 CONECT C18 3 C14 O28 N19 CONECT O28 1 C18 CONECT C15 4 C14 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT N19 3 C18 C20 HN19 CONECT C20 4 N19 C21 C24 H20 CONECT C21 3 C20 O22 O23 CONECT O22 1 C21 CONECT C24 4 C20 C25 H24 H24A CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT O23 2 C21 HO23 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO11 1 O11 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HO23 1 O23 END HET UB3 63 HETNAM UB3 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UB3 sphoryl]-L-valyl-L-leucine FORMUL UB3 C20 H32 N3 O7 P1 RESIDUE UBA 39 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA N4 HB1 HB2 CONECT N4 3 CB C5 C3 CONECT C5 3 N4 O8 N6 CONECT O8 1 C5 CONECT N6 3 C5 C1 C17 CONECT C1 3 N6 O7 C2 CONECT O7 1 C1 CONECT C2 3 C1 C6 C3 CONECT C6 4 C2 H61 H62 H63 CONECT C3 3 N4 C2 H3 CONECT C17 4 N6 C18 H171 H172 CONECT C18 3 C17 C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 S20 H22 CONECT S20 2 C22 C19 CONECT C19 3 C18 S20 C10 CONECT C10 3 C19 O2 O1 CONECT O2 2 C10 HO2 CONECT O1 1 C10 CONECT HO 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H3 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H23 1 C23 CONECT H22 1 C22 CONECT HO2 1 O2 END HET UBA 39 HETNAM UBA (S)-1-(2-AMINO-2-CARBOXYETHYL)-3(2-CARBOXYTHIOPHENE-3-Y HETNAM 2 UBA L-METHYL)-5-METHYLPYRIMIDINE-2,4-DIONE FORMUL UBA C14 H15 N3 O6 S1 RESIDUE UBB 32 CONECT O1P 2 P H1P CONECT P 4 O1P O2P O3P O5' CONECT O2P 1 P CONECT O3P 2 P H3P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET UBB 32 HETNAM UBB 2',3'-DIDEOXY-URIDINE-5'-MONOPHOSPHATE FORMUL UBB C9 H13 N2 O7 P1 RESIDUE UBC 39 CONECT O1 2 C10 HO1 CONECT C10 3 O1 O2 C22 CONECT O2 1 C10 CONECT C22 3 C10 C23 C21 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C21 H26 CONECT C21 3 C22 C26 C17 CONECT C17 4 C21 N6 H171 H172 CONECT N6 3 C17 C5 C1 CONECT C5 3 N6 O8 N4 CONECT O8 1 C5 CONECT C1 3 N6 O7 C2 CONECT O7 1 C1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 3 C5 C3 CB CONECT CB 4 N4 CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT HO1 1 O1 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HO 1 O END HET UBC 39 HETNAM UBC (S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)PYRIM HETNAM 2 UBC IDINE-2,4-DIONE FORMUL UBC C15 H15 N3 O6 RESIDUE UBD 39 CONECT C2 3 N1 O2 N3 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1' CONECT O2 1 C2 CONECT P1 4 O1P O2P O3P O5' CONECT O1P 2 P1 HO1P CONECT O2P 2 P1 HO2P CONECT O3P 1 P1 CONECT O5' 2 P1 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 N1 O4' C2' H1' CONECT N3 3 C2 C4 HN3 CONECT O4 1 C4 CONECT P2 4 O3' O4P O5P O6P CONECT O4P 2 P2 HO4P CONECT O5P 1 P2 CONECT O6P 2 P2 HO6P CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HO4P 1 O4P CONECT HO6P 1 O6P END HET UBD 39 HETNAM UBD URIDINE 3',5'-BIS(DIHYDROGEN PHOSPHATE) FORMUL UBD C9 H14 N2 O12 P2 RESIDUE UBE 49 CONECT O24 1 C22 CONECT C22 3 O24 O23 C21 CONECT O23 2 C22 HO23 CONECT C21 3 C22 S20 C17 CONECT S20 2 C21 C19 CONECT C19 3 S20 C25 C18 CONECT C25 3 C19 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT C18 3 C19 C17 H18 CONECT C17 3 C21 C18 C16 CONECT C16 4 C17 N3 H161 H162 CONECT N3 3 C16 C4 C2 CONECT C4 3 N3 O15 N5 CONECT O15 1 C4 CONECT C2 3 N3 O14 C1 CONECT O14 1 C2 CONECT C1 3 C2 C13 C6 CONECT C13 4 C1 H131 H132 H133 CONECT C6 3 C1 N5 H6 CONECT N5 3 C4 C6 C7 CONECT C7 4 N5 C8 H71 H72 CONECT C8 4 C7 N9 C10 H8 CONECT N9 3 C8 HN91 HN92 CONECT C10 3 C8 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT HO23 1 O23 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H18 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HO12 1 O12 END HET UBE 49 HETNAM UBE 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo- HETNAM 2 UBE 3,6-dihydropyrimidin-1(2H)-yl}methyl)-5-phenylthiophene HETNAM 3 UBE -2-carboxylic acid FORMUL UBE C20 H19 N3 O6 S1 RESIDUE UBF 36 CONECT O23 2 C22 HO23 CONECT C22 3 O23 O24 C21 CONECT O24 1 C22 CONECT C21 3 C22 S20 C17 CONECT S20 2 C21 C19 CONECT C19 3 S20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C21 C18 C16 CONECT C16 4 C17 N3 H161 H162 CONECT N3 3 C16 C4 C2 CONECT C4 3 N3 O15 N5 CONECT O15 1 C4 CONECT C2 3 N3 O14 C1 CONECT O14 1 C2 CONECT C1 3 C2 BR13 C6 CONECT BR13 1 C1 CONECT C6 3 C1 N5 H6 CONECT N5 3 C4 C6 C7 CONECT C7 4 N5 C8 H71 H72 CONECT C8 4 C7 N9 C10 H8 CONECT N9 3 C8 HN91 HN92 CONECT C10 3 C8 O11 O12 CONECT O11 2 C10 HO11 CONECT O12 1 C10 CONECT HO23 1 O23 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HO11 1 O11 END HET UBF 36 HETNAM UBF 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-bromo-2,6-dioxo-3 HETNAM 2 UBF ,6-dihydropyrimidin-1(2H)-yl}methyl)thiophene-2-carboxy HETNAM 3 UBF lic acid FORMUL UBF C13 H12 Br1 N3 O6 S1 RESIDUE UBI 49 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C21 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C21 3 C5 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET UBI 49 HETNAM UBI 2'-deoxy-5-[(2-methylpropyl)carbamoyl]uridine 5'-(dihyd HETNAM 2 UBI rogen phosphate) FORMUL UBI C14 H22 N3 O9 P1 RESIDUE UBP 32 CONECT N1 3 C2 C6 C7 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 C1 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 N8 C9 H8 CONECT N8 3 C8 HN8 HN8A CONECT C9 3 C8 O91 O92 CONECT O91 1 C9 CONECT O92 2 C9 HO92 CONECT C1 4 N3 C3 H1 H1A CONECT C3 4 C1 C10 H3 H3A CONECT C10 3 C3 O3 O1 CONECT O3 2 C10 HO3 CONECT O1 1 C10 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT HO92 1 O92 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 END HET UBP 32 HETSYN UBP (S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxyethyl)pyrimi HETSYN 2 UBP dine-2,4-dione HETNAM UBP 3-[3-(2-carboxyethyl)-2,4-dioxo-3,4-dihydropyrimidin-1( HETNAM 2 UBP 2H)-yl]-L-alanine FORMUL UBP C10 H13 N3 O6 RESIDUE UBR 33 CONECT O1' 1 P CONECT P 4 O1' OP1 OP2 O5' CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 BR CONECT C6 3 N1 C5 H6 CONECT BR 1 C5 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 END HET UBR 33 HETNAM UBR 5-bromo-2'-deoxyuridine 5'-(dihydrogen phosphate) FORMUL UBR C9 H12 Br1 N2 O8 P1 RESIDUE UBS 63 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 O21 N10 CONECT O21 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P12 H11 H11A CONECT P12 4 C11 O22 O23 N13 CONECT O22 1 P12 CONECT O23 2 P12 HO23 CONECT N13 3 P12 C14 HN13 CONECT C14 4 N13 C15 C20 H14 CONECT C15 3 C14 O24 N16 CONECT O24 1 C15 CONECT C20 4 C14 C21 H20 H20A CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 C21 H23 H23A H23B CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 C25 H17 CONECT C18 3 C17 O19 O32 CONECT O19 1 C18 CONECT C25 4 C17 C26 C31 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C31 4 C25 H31 H31A H31B CONECT O32 2 C18 HO32 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO23 1 O23 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HO32 1 O32 END HET UBS 63 HETNAM UBS N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UBS sphoryl]-L-leucyl-L-valine FORMUL UBS C20 H32 N3 O7 P1 RESIDUE UBT 54 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 O19 N10 CONECT O19 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P12 H11 H11A CONECT P12 4 C11 O20 O21 N13 CONECT O20 1 P12 CONECT O21 2 P12 HO21 CONECT N13 3 P12 C14 HN13 CONECT C14 4 N13 C15 C18 H14 CONECT C15 3 C14 O23 N16 CONECT O23 1 C15 CONECT C18 4 C14 C20 H18 H18A CONECT C20 4 C18 C22 C24 H20 CONECT C22 4 C20 H22 H22A H22B CONECT C24 4 C20 H24 H24A H24B CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C27 H17 H17A CONECT C27 3 C17 O28 O31 CONECT O28 1 C27 CONECT O31 2 C27 HO31 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO21 1 O21 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO31 1 O31 END HET UBT 54 HETNAM UBT N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UBT sphoryl]-L-leucylglycine FORMUL UBT C17 H26 N3 O7 P1 RESIDUE UBU 54 CONECT C23 3 C22 C1 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C1 H19 CONECT C1 3 C23 C19 C2 CONECT C2 4 C1 O3 H2 H2A CONECT O3 2 C2 C4 CONECT C4 3 O3 O26 N5 CONECT O26 1 C4 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 P7 H6 H6A CONECT P7 4 C6 O24 O8 N9 CONECT O24 1 P7 CONECT O8 2 P7 HO8 CONECT N9 3 P7 C10 HN9 CONECT C10 4 N9 C11 C15 H10 CONECT C11 3 C10 N12 O25 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C10 C16 H15 H15A CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT O25 1 C11 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO8 1 O8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET UBU 54 HETNAM UBU N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UBU sphoryl]-N-ethyl-L-leucinamide FORMUL UBU C17 H28 N3 O5 P1 RESIDUE UBV 66 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 O21 N10 CONECT O21 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P12 H11 H11A CONECT P12 4 C11 O22 O23 N13 CONECT O22 1 P12 CONECT O23 2 P12 HO23 CONECT N13 3 P12 C14 HN13 CONECT C14 4 N13 C15 C24 H14 CONECT C15 3 C14 O28 N16 CONECT O28 1 C15 CONECT C24 4 C14 C25 H24 H24A CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 C29 H17 CONECT C18 3 C17 O19 O20 CONECT O19 1 C18 CONECT C29 4 C17 C30 C H29 CONECT C30 4 C29 C31 H30 H30A CONECT C 4 C29 H HA HB CONECT C31 4 C30 H31 H31A H31B CONECT O20 2 C18 HO20 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO23 1 O23 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HO20 1 O20 END HET UBV 66 HETNAM UBV N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UBV sphoryl]-L-leucyl-L-isoleucine FORMUL UBV C21 H34 N3 O7 P1 RESIDUE UBW 63 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 O21 N10 CONECT O21 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P12 H11 H11A CONECT P12 4 C11 O22 O23 N13 CONECT O22 1 P12 CONECT O23 2 P12 HO23 CONECT N13 3 P12 C14 HN13 CONECT C14 4 N13 C15 C24 H14 CONECT C15 3 C14 O28 N16 CONECT O28 1 C15 CONECT C24 4 C14 C25 H24 H24A CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C29 C18 H17 CONECT C29 4 C17 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 H31 H31A H31B CONECT C18 3 C17 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 HO20 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO23 1 O23 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HO20 1 O20 END HET UBW 63 HETNAM UBW N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UBW sphoryl]-L-leucyl-L-norvaline FORMUL UBW C20 H32 N3 O7 P1 RESIDUE UBX 51 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 O19 N10 CONECT O19 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P12 H11 H11A CONECT P12 4 C11 O21 O20 N13 CONECT O21 1 P12 CONECT O20 2 P12 HO20 CONECT N13 3 P12 C14 HN13 CONECT C14 4 N13 C15 C22 H14 CONECT C15 3 C14 N16 O23 CONECT N16 3 C15 C17 H25 CONECT C17 4 N16 H17 H17A H26 CONECT C22 4 C14 C27 H22 H22A CONECT O23 1 C15 CONECT C27 4 C22 C28 C29 H27 CONECT C28 4 C27 H28 H28A H28B CONECT C29 4 C27 H29 H29A H29B CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO20 1 O20 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H25 1 N16 CONECT H26 1 C17 END HET UBX 51 HETNAM UBX N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UBX sphoryl]-N-methyl-L-leucinamide FORMUL UBX C16 H26 N3 O5 P1 RESIDUE UBY 57 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 O21 N10 CONECT O21 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P12 H11 H11A CONECT P12 4 C11 O22 O23 N13 CONECT O22 1 P12 CONECT O23 2 P12 HO23 CONECT N13 3 P12 C14 HN13 CONECT C14 4 N13 C15 C20 H14 CONECT C15 3 C14 O24 N16 CONECT O24 1 C15 CONECT C20 4 C14 C21 H20 H20A CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 C21 H23 H23A H23B CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 C25 H17 CONECT C18 3 C17 O32 O19 CONECT O32 1 C18 CONECT C25 4 C17 H25 H25A H25B CONECT O19 2 C18 HO19 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO23 1 O23 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HO19 1 O19 END HET UBY 57 HETNAM UBY N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 UBY sphoryl]-L-leucyl-L-alanine FORMUL UBY C18 H28 N3 O7 P1 RESIDUE UBZ 60 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 O21 N10 CONECT O21 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P12 H11 H11A CONECT P12 4 C11 O22 O23 N13 CONECT O22 1 P12 CONECT O23 2 P12 HO23 CONECT N13 3 P12 C14 HN13 CONECT C14 4 N13 C15 C20 H14 CONECT C15 3 C14 O24 N16 CONECT O24 1 C15 CONECT C20 4 C14 C21 H20 H20A CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H22 H22A H22B CONECT C23 4 C21 H23 H23A H23B CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 C25 H17 CONECT C18 3 C17 O32 O19 CONECT O32 1 C18 CONECT C25 4 C17 C26 H25 H25A CONECT C26 4 C25 H26 H26A H26B CONECT O19 2 C18 HO19 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO23 1 O23 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO19 1 O19 END HET UBZ 60 HETNAM UBZ (2S)-2-({N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hy HETNAM 2 UBZ droxy)phosphoryl]-L-leucyl}amino)butanoic acid FORMUL UBZ C19 H30 N3 O7 P1 RESIDUE UC1 40 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 CL CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT O7 2 C8 C11 CONECT C8 3 O7 C9 CA CONECT C9 3 C8 C10 C CONECT C10 3 C9 C11 H10 CONECT C11 3 O7 C10 H11 CONECT CA 4 C8 HA1 HA2 HA3 CONECT C 3 C9 S N CONECT S 1 C CONECT N 3 C C1 HN CONECT C1 3 C2 C6 N CONECT C3 3 C2 C4 OB CONECT CL 1 C4 CONECT OB 2 C3 CC CONECT CC 4 OB CD HC1 HC2 CONECT CD 3 CC CE HD CONECT CE 3 CD CF CG CONECT CF 4 CE HF1 HF2 HF3 CONECT CG 4 CE HG1 HG2 HG3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HN 1 N CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD 1 CD CONECT HF1 1 CF CONECT HF2 1 CF CONECT HF3 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG END HET UC1 40 HETSYN UC1 UC781 HETNAM UC1 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL HETNAM 2 UC1 -BUT-2-ENYLOXY)-PHENYL]-AMIDE FORMUL UC1 C17 H18 Cl1 N1 O2 S1 RESIDUE UC2 42 CONECT O7 2 C8 C11 CONECT C8 3 O7 C9 CA CONECT C9 3 C8 C10 C CONECT C10 3 C9 C11 H10 CONECT C11 3 O7 C10 H11 CONECT CA 4 C8 HA1 HA2 HA3 CONECT C 3 C9 S N CONECT S 1 C CONECT N 3 C C1 HN CONECT C1 3 N C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CB CONECT C4 3 C3 C5 CL CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL 1 C4 CONECT CB 3 C3 NC HB CONECT NC 2 CB OD CONECT OD 2 NC CE CONECT CE 4 OD CF CG CH CONECT CF 4 CE HF1 HF2 HF3 CONECT CG 4 CE HG1 HG2 HG3 CONECT CH 4 CE HH1 HH2 HH3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HN 1 N CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HB 1 CB CONECT HF1 1 CF CONECT HF2 1 CF CONECT HF3 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH END HET UC2 42 HETSYN UC2 UC10 HETNAM UC2 N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARB HETNAM 2 UC2 OTHIAMIDE FORMUL UC2 C17 H19 Cl1 N2 O2 S1 RESIDUE UC3 38 CONECT C 3 S N OF CONECT S 1 C CONECT N 3 C C1 HN CONECT C1 3 N C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CA CONECT C4 3 C3 CL4 C5 CONECT CL4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CA 3 C3 OB OA CONECT OB 2 CA CC CONECT OA 1 CA CONECT CC 4 OB CD CE HC CONECT CD 4 CC HD1 HD2 HD3 CONECT CE 4 CC HE1 HE2 HE3 CONECT OF 2 C CG CONECT CG 4 OF CH CI HG CONECT CH 4 CG HH1 HH2 HH3 CONECT CI 4 CG HI1 HI2 HI3 CONECT HN 1 N CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HC 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HG 1 CG CONECT HH1 1 CH CONECT HH2 1 CH CONECT HH3 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HI3 1 CI END HET UC3 38 HETSYN UC3 UC38 HETNAM UC3 1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]ME HETNAM 2 UC3 THYL]AMINO]-BENZOATE FORMUL UC3 C14 H18 Cl1 N1 O3 S1 RESIDUE UC4 41 CONECT CL 1 C2 CONECT C1 3 C2 C6 C7 CONECT C2 3 CL C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N CONECT C6 3 C1 C5 H6 CONECT O7 1 C7 CONECT C7 3 C1 O7 O8 CONECT O8 2 C7 C8 CONECT C8 4 O8 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 H101 H102 H103 CONECT OA 2 CB CE CONECT CB 3 OA CC CF CONECT CC 3 CB S CG CONECT S 2 CC CD CONECT CD 4 S CE HD1 HD2 CONECT CE 4 OA CD HE1 HE2 CONECT CF 4 CB HF1 HF2 HF3 CONECT OG 1 CG CONECT CG 3 CC OG N CONECT N 3 C5 CG HN CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HF1 1 CF CONECT HF2 1 CF CONECT HF3 1 CF CONECT HN 1 N END HET UC4 41 HETSYN UC4 UC84 HETNAM UC4 1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OX HETNAM 2 UC4 ATHIIN-3-YL)CARBONYL]AMINO]BENZOATE FORMUL UC4 C16 H18 Cl1 N1 O4 S1 RESIDUE UC5 40 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C6 C2 C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A C3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT C3A 4 PA PB H3A1 H3A2 CONECT PB 4 C3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 2 PB HO2B CONECT O3B 1 PB CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT HO1B 1 O1B CONECT HO2B 1 O2B END HET UC5 40 HETNAM UC5 2'-DEOXY-5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]U HETNAM 2 UC5 RIDINE FORMUL UC5 C10 H16 N2 O10 P2 RESIDUE UCA 116 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H1 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT OAG 1 CBT CONECT CBT 3 OAG CBA CCC CONECT CBA 4 CBT CBD H4 H5 CONECT CBD 4 CBA CCI H6 H7 CONECT CCI 4 CBD CAC CBU CCD CONECT CAC 4 CCI H8 H9 H10 CONECT CBU 3 CCI OAH CAZ CONECT OAH 1 CBU CONECT CAZ 4 CBU CBC H11 H12 CONECT CBC 4 CAZ CCD H13 H14 CONECT CCD 4 CCI CBC CCC H15 CONECT CCC 4 CBT CCD CBB H16 CONECT CBB 4 CCC CAY H17 H18 CONECT CAY 4 CBB CBS H19 H20 CONECT CBS 3 CAY OAF SBQ CONECT OAF 1 CBS CONECT SBQ 2 CBS CAW CONECT CAW 4 SBQ CAU H22 H23 CONECT CAU 4 CAW NBJ H24 H25 CONECT NBJ 3 CAU CBR H26 CONECT CBR 3 NBJ OAE CAX CONECT OAE 1 CBR CONECT CAX 4 CBR CAV H27 H28 CONECT CAV 4 CAX NBK H29 H30 CONECT NBK 3 CAV CBV H31 CONECT CBV 3 NBK OAI CBZ CONECT OAI 1 CBV CONECT CBZ 4 CBV OAM CCH H32 CONECT OAM 2 CBZ H33 CONECT CCH 4 CBZ CAA CAB CBF CONECT CAA 4 CCH H34 H35 H36 CONECT CAB 4 CCH H37 H38 H39 CONECT CBF 4 CCH OBM H40 H41 CONECT OBM 2 CBF PCL CONECT PCL 4 OBM OAR OAL OBP CONECT OAR 1 PCL CONECT OAL 2 PCL H42 CONECT OBP 2 PCL PCK CONECT PCK 4 OBP OAQ OAK O5' CONECT OAQ 1 PCK CONECT OAK 2 PCK H43 CONECT O5' 2 PCK C5' CONECT C5' 4 O5' C4' H44 H45 CONECT C4' 4 C5' O4' C3' H46 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H47 CONECT O3' 2 C3' PCJ CONECT PCJ 4 O3' OAO OAP OAJ CONECT OAO 1 PCJ CONECT OAP 2 PCJ H48 CONECT OAJ 2 PCJ H49 CONECT C2' 4 C3' O2' C1' H50 CONECT O2' 2 C2' H51 CONECT C1' 4 O4' C2' N9 H52 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H53 CONECT N6 3 C6 H54 H55 CONECT H1 1 C8 CONECT H4 1 CBA CONECT H5 1 CBA CONECT H6 1 CBD CONECT H7 1 CBD CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 CAZ CONECT H12 1 CAZ CONECT H13 1 CBC CONECT H14 1 CBC CONECT H15 1 CCD CONECT H16 1 CCC CONECT H17 1 CBB CONECT H18 1 CBB CONECT H19 1 CAY CONECT H20 1 CAY CONECT H22 1 CAW CONECT H23 1 CAW CONECT H24 1 CAU CONECT H25 1 CAU CONECT H26 1 NBJ CONECT H27 1 CAX CONECT H28 1 CAX CONECT H29 1 CAV CONECT H30 1 CAV CONECT H31 1 NBK CONECT H32 1 CBZ CONECT H33 1 OAM CONECT H34 1 CAA CONECT H35 1 CAA CONECT H36 1 CAA CONECT H37 1 CAB CONECT H38 1 CAB CONECT H39 1 CAB CONECT H40 1 CBF CONECT H41 1 CBF CONECT H42 1 OAL CONECT H43 1 OAK CONECT H44 1 C5' CONECT H45 1 C5' CONECT H46 1 C4' CONECT H47 1 C3' CONECT H48 1 OAP CONECT H49 1 OAJ CONECT H50 1 C2' CONECT H51 1 O2' CONECT H52 1 C1' CONECT H53 1 C2 CONECT H54 1 N6 CONECT H55 1 N6 END HET UCA 116 HETSYN UCA HIP-CoA HETNAM UCA S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl) HETNAM 2 UCA -4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl HETNAM 3 UCA -phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2- HETNAM 4 UCA oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-[(3aS,4 HETNAM 5 UCA S,7aS)-7a-methyl-1,5-bis(oxidanylidene)-2,3,3a,4,6,7-he HETNAM 6 UCA xahydroinden-4-yl]propanethioate FORMUL UCA C34 H52 N7 O19 P3 S1 RESIDUE UCB 72 CONECT N1 4 C4 C5 C17 C27 CONECT N2 3 C2 C3 H25 CONECT C1 3 C12 C20 C22 CONECT C2 3 N2 C12 O1 CONECT C3 4 N2 C10 C16 H32 CONECT C4 4 N1 C21 H2 H12 CONECT C5 4 N1 C10 H7 H16 CONECT C6 4 C14 C23 H3 H21 CONECT C7 3 C9 C13 H5 CONECT C8 4 C18 C21 H9 H27 CONECT C9 3 C7 C15 CL1 CONECT C10 4 C3 C5 H6 H20 CONECT C11 3 C25 C28 H30 CONECT C12 4 C1 C2 C26 H17 CONECT C13 3 C7 C24 H29 CONECT C14 4 C6 C19 H1 H28 CONECT C15 3 C9 C26 H18 CONECT C16 4 C3 C17 H11 H14 CONECT C17 4 N1 C16 H8 H23 CONECT C18 4 C8 C19 H19 H24 CONECT C19 4 C14 C18 H15 H34 CONECT C20 3 C1 C28 O2 CONECT C21 4 C4 C8 C23 H33 CONECT C22 3 C1 C25 H13 CONECT C23 4 C6 C21 H10 H31 CONECT C24 3 C13 C26 O2 CONECT C25 3 C11 C22 CL2 CONECT C26 3 C12 C15 C24 CONECT C27 4 N1 C29 H22 H26 CONECT C28 3 C11 C20 H4 CONECT O1 1 C2 CONECT O2 2 C20 C24 CONECT CL1 1 C9 CONECT CL2 1 C25 CONECT C29 4 C27 H291 H292 H293 CONECT H25 1 N2 CONECT H32 1 C3 CONECT H2 1 C4 CONECT H12 1 C4 CONECT H7 1 C5 CONECT H16 1 C5 CONECT H3 1 C6 CONECT H21 1 C6 CONECT H5 1 C7 CONECT H9 1 C8 CONECT H27 1 C8 CONECT H6 1 C10 CONECT H20 1 C10 CONECT H30 1 C11 CONECT H17 1 C12 CONECT H29 1 C13 CONECT H1 1 C14 CONECT H28 1 C14 CONECT H18 1 C15 CONECT H11 1 C16 CONECT H14 1 C16 CONECT H8 1 C17 CONECT H23 1 C17 CONECT H19 1 C18 CONECT H24 1 C18 CONECT H15 1 C19 CONECT H34 1 C19 CONECT H33 1 C21 CONECT H13 1 C22 CONECT H10 1 C23 CONECT H31 1 C23 CONECT H22 1 C27 CONECT H26 1 C27 CONECT H4 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET UCB 72 HETSYN UCB UCB35625 HETNAM UCB 1-(CYCLOHEPTYLMETHYL)-4-{[(2,7-DICHLORO-9H-XANTHEN-9-YL HETNAM 2 UCB )CARBONYL]AMINO}-1-ETHYLPIPERIDINIUM FORMUL UCB C29 H37 Cl2 N2 O2 1+ RESIDUE UCD 47 CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAP 3 CAA OAB N2 CONECT OAB 1 CAP CONECT N2 3 CAP C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 O5 H1 CONECT O1 2 C1 HO1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 CAX CONECT CAX 4 O3 OAM CAU HAX CONECT OAM 2 CAX CAR CONECT CAR 3 OAM CAQ CAJ CONECT CAQ 3 CAR OAE OAC CONECT OAE 2 CAQ HAE CONECT OAC 1 CAQ CONECT CAJ 3 CAR CAS HAJ CONECT CAS 4 CAJ OAF CAU HAS CONECT OAF 2 CAS HAF CONECT CAU 4 CAX CAS OAH HAU CONECT OAH 2 CAU HAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HAX 1 CAX CONECT HAE 1 OAE CONECT HAJ 1 CAJ CONECT HAS 1 CAS CONECT HAF 1 OAF CONECT HAU 1 CAU CONECT HAH 1 OAH END HET UCD 47 HETSYN UCD 4-DEOXY-L-THREO-HEX-4-ENOPYRANOSYLURONIC ACID-(1,3)-N-A HETSYN 2 UCD CETYL-D-GALACTOSAMINE; UNSATURATED CHONDROITIN DISACCHA HETSYN 3 UCD RIDE HETNAM UCD (4S,5R,6R)-6-((2R,3R,4R,5R,6R)-3-ACETAMIDO-2,5-DIHYDROX HETNAM 2 UCD Y-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-4-YLOXY)-4,5-DI HETNAM 3 UCD HYDROXY-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID FORMUL UCD C14 H21 N1 O11 RESIDUE UCG 71 CONECT O4 1 C7 CONECT C7 3 O4 C5 N1 CONECT C5 3 C7 C6 H1 CONECT C6 3 C5 N H2 CONECT N1 3 C7 C8 H3 CONECT C8 3 N1 O5 N CONECT O5 1 C8 CONECT N 3 C6 C8 C CONECT C 4 N C1 O H4 CONECT C1 4 C O2 C2 H5 CONECT O2 2 C1 H6 CONECT O 2 C C3 CONECT C3 4 O C4 C2 H7 CONECT C4 4 C3 O1 H8 H9 CONECT O1 2 C4 P CONECT P 4 O1 O6 O7 O8 CONECT O6 2 P H10 CONECT O7 2 P H11 CONECT O8 1 P CONECT C2 4 C1 C3 O3 H12 CONECT O3 2 C2 P1 CONECT P1 4 O3 O15 O14 O11 CONECT O15 2 P1 H13 CONECT O14 1 P1 CONECT O11 2 P1 C18 CONECT C18 4 O11 C17 H14 H15 CONECT C17 4 C18 C16 O10 H16 CONECT C16 4 C17 O13 C15 H17 CONECT P2 4 O16 O17 O12 O13 CONECT O16 1 P2 CONECT O17 2 P2 H18 CONECT O12 2 P2 C15 CONECT O13 2 C16 P2 CONECT C15 4 C16 O12 C14 H19 CONECT O10 2 C17 C14 CONECT C14 4 C15 O10 N4 H20 CONECT N4 3 C14 C13 C10 CONECT C13 3 N4 N5 H21 CONECT N5 2 C13 C9 CONECT C10 3 N4 C9 N2 CONECT C9 3 N5 C10 C11 CONECT N2 2 C10 C12 CONECT C12 3 N2 N6 N3 CONECT N6 3 C12 H23 H24 CONECT N3 3 C12 C11 H22 CONECT C11 3 C9 N3 O9 CONECT O9 1 C11 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 N1 CONECT H4 1 C CONECT H5 1 C1 CONECT H6 1 O2 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 O6 CONECT H11 1 O7 CONECT H12 1 C2 CONECT H13 1 O15 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C17 CONECT H17 1 C16 CONECT H18 1 O17 CONECT H19 1 C15 CONECT H20 1 C14 CONECT H21 1 C13 CONECT H23 1 N6 CONECT H24 1 N6 CONECT H22 1 N3 END HET UCG 71 HETNAM UCG 3'-O-[(R)-{[(2R,3aR,4R,6R,6aR)-6-(2-amino-6-oxo-1,6-dih HETNAM 2 UCG ydro-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4 HETNAM 3 UCG -d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphory HETNAM 4 UCG l]uridine 5'-(dihydrogen phosphate) FORMUL UCG C19 H24 N7 O18 P3 RESIDUE UCK 44 CONECT O01 2 C02 H01 CONECT C02 4 O01 C03 C26 H02 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 C05 N16 H04 CONECT C05 3 C04 N06 O15 CONECT N06 3 C05 C07 H06 CONECT C07 4 N06 C08 H071 H072 CONECT C08 3 C07 C09 C14 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 CL1 C13 CONECT CL1 1 C11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C08 C13 H14 CONECT O15 1 C05 CONECT N16 3 C04 C17 C26 CONECT C17 3 N16 C18 O25 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 CL2 C21 CONECT CL2 1 C19 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT O25 1 C17 CONECT C26 4 C02 N16 H261 H262 CONECT H01 1 O01 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H04 1 C04 CONECT H06 1 N06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H09 1 C09 CONECT H14 1 C14 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET UCK 44 HETNAM UCK (2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)m HETNAM 2 UCK ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide FORMUL UCK C19 H18 Cl2 N2 O3 RESIDUE UCL 33 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 CL CONECT C6 3 N1 C5 H6 CONECT CL 1 C5 CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 END HET UCL 33 HETNAM UCL 5-CHLORO-2'-DEOXYURIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL UCL C9 H12 Cl1 N2 O8 P1 RESIDUE UCM 45 CONECT N18 3 C29 C27 H18 CONECT C29 3 N18 O30 C10 CONECT O30 1 C29 CONECT C10 3 C29 C09 C11 CONECT C09 3 C10 C15 C08 CONECT C15 3 C09 C16 C31 CONECT C16 3 C15 C34 N17 CONECT C34 3 C16 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C15 C32 H31 CONECT N17 3 C16 C08 C02 CONECT C08 3 C09 N17 C07 CONECT C07 3 C08 N06 C12 CONECT N06 3 C07 C14 C05 CONECT C14 3 N06 C13 C19 CONECT C13 3 C14 C22 C12 CONECT C22 3 C13 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C14 C20 H19 CONECT C12 3 C07 C13 C11 CONECT C11 3 C10 C12 C27 CONECT C27 3 N18 C11 O28 CONECT O28 1 C27 CONECT C05 4 N06 O01 C04 H05 CONECT O01 2 C05 C02 CONECT C02 4 N17 O01 C03 H02 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C05 C03 H041 H042 CONECT H18 1 N18 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H05 1 C05 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 END HET UCM 45 HETSYN UCM SB218078 HETNAM UCM REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDO HETNAM 2 UCM LO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCI HETNAM 3 UCM NE-1,3(2H)-DIONE FORMUL UCM C24 H15 N3 O3 RESIDUE UCN 62 CONECT O37 2 C9 H37 CONECT C9 4 O37 N1 C10 H9 CONECT N1 3 C9 C8 HN1 CONECT C8 3 N1 O5 C7 CONECT O5 1 C8 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 C19 CONECT C5 3 C6 C20 C4 CONECT C20 3 C5 C1 N3 CONECT C1 3 C20 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 H4 CONECT N3 3 C20 C19 C25 CONECT C19 3 C6 N3 C18 CONECT C18 3 C19 N2 C11 CONECT N2 3 C18 C17 C21 CONECT C17 3 N2 C12 C16 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C17 C15 H16 CONECT C11 3 C18 C12 C10 CONECT C10 3 C9 C7 C11 CONECT C21 4 N2 O4 C22 C26 CONECT O4 2 C21 C25 CONECT C25 4 N3 O4 C24 H25 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 N4 C22 H23 CONECT N4 3 C23 C28 HN4 CONECT C28 4 N4 H281 H282 H283 CONECT C22 4 C21 C23 O6 H22 CONECT O6 2 C22 C27 CONECT C27 4 O6 H271 H272 H273 CONECT C26 4 C21 H261 H262 H263 CONECT H37 1 O37 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H25 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT HN4 1 N4 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H22 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET UCN 62 HETNAM UCN 7-HYDROXYSTAUROSPORINE FORMUL UCN C28 H26 N4 O4 RESIDUE UCP 45 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B CC CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT CC 4 PB PG HCC1 HCC2 CONECT PG 4 CC O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HOG2 1 O2G CONECT HOG3 1 O3G END HET UCP 45 HETNAM UCP PHOSPHOMETHYL PHOSPHONIC ACID DEOXYURIDYLATE ESTER FORMUL UCP C10 H17 N2 O13 P3 RESIDUE UD0 89 CONECT P 4 OP1 OP2 OP3 OP4 CONECT C1 4 O1 C2 OA1 H1 CONECT N1 2 C1' C6' CONECT O1 2 C1 C5 CONECT C2 4 C1 C3 N2A H2 CONECT C3 4 C2 C4 N3A H3 CONECT C4 4 C3 C5 O4A H4 CONECT C5 4 O1 C4 C6 H5 CONECT C6 3 C5 O6A O6B CONECT PA 4 OA1 OA2 OA3 OB4 CONECT PB 4 O5' OB1 OB2 OB4 CONECT C1' 3 N1 C1A C2' CONECT O1' 2 C2' HO1' CONECT C1'A 4 C2'A O4' NBZ H1' CONECT C1A 4 C1' H1A H1AA H1AB CONECT C2' 3 C1' O1' C3' CONECT C2'A 4 C1'A O2' C3'A H2' CONECT O2' 2 C2'A HO2' CONECT C2A 3 N2A O2A C2B CONECT N2A 3 C2 C2A HN2A CONECT O2A 1 C2A CONECT C2B 4 C2A H2B H2BA H2BB CONECT C3' 3 C2' C4' C5' CONECT C3'A 4 C2'A O3' C4'A H3' CONECT O3' 2 C3'A HO3' CONECT N3A 2 C3 C4' CONECT C4' 3 C3' N3A H4' CONECT C4'A 4 C3'A O4' C5'A H4'A CONECT O4' 2 C1'A C4'A CONECT O4A 2 C4 HO4A CONECT C5' 3 C3' C6' C7' CONECT C5'A 4 C4'A O5' H5' H5'A CONECT O5' 2 PB C5'A CONECT C6' 3 N1 C5' H6' CONECT O6A 1 C6 CONECT O6B 2 C6 HO6B CONECT C7' 4 C5' OP4 H7' H7'A CONECT OA1 2 C1 PA CONECT OA2 2 PA HOA2 CONECT OA3 1 PA CONECT OAE 1 CBO CONECT OAF 1 CBP CONECT CAT 3 CAU CBO HAT CONECT CAU 3 CAT NBZ HAU CONECT OB1 1 PB CONECT OB2 2 PB HOB2 CONECT OB4 2 PA PB CONECT NBB 3 CBO CBP HNBB CONECT CBO 3 OAE CAT NBB CONECT CBP 3 OAF NBB NBZ CONECT NBZ 3 C1'A CAU CBP CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT OP4 2 P C7' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO1' 1 O1' CONECT H1' 1 C1'A CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H2' 1 C2'A CONECT HO2' 1 O2' CONECT HN2A 1 N2A CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H2BB 1 C2B CONECT H3' 1 C3'A CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H4'A 1 C4'A CONECT HO4A 1 O4A CONECT H5' 1 C5'A CONECT H5'A 1 C5'A CONECT H6' 1 C6' CONECT HO6B 1 O6B CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT HOA2 1 OA2 CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HOB2 1 OB2 CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 CONECT HNBB 1 NBB END HET UD0 89 HETNAM UD0 (2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(S)-{[(S)-{[(2S,3R HETNAM 2 UD0 ,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4 HETNAM 3 UD0 -dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phospho HETNAM 4 UD0 ryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1E)-{3- HETNAM 5 UD0 hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}m HETNAM 6 UD0 ethylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid FORMUL UD0 C25 H34 N5 O22 P3 RESIDUE UD1 66 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 3 C8' N2' O7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT N2' 3 C2' C7' HN2' CONECT O1' 2 C1' PB CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT O7' 1 C7' CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1B 4 N1 C2B O4B H1B CONECT C2B 4 C1B O2' C3B H2B CONECT O2' 2 C2B HO2' CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT O3B 2 C3B HO3A CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O1' O3A O1B O2B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT HN2' 1 N2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2' 1 O2' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO3A 1 O3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HOA2 1 O2A CONECT HOB2 1 O2B END HET UD1 66 HETNAM UD1 URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE FORMUL UD1 C17 H27 N3 O17 P2 RESIDUE UD2 66 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 3 C8' N2' O7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT N2' 3 C2' C7' HN2' CONECT O1' 2 C1' PB CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT O7' 1 C7' CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1B 4 N1 C2B O4B H1B CONECT C2B 4 C1B O2' C3B H2B CONECT O2' 2 C2B HO2' CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT O3B 2 C3B HO3A CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3A CONECT O1A 2 PA HOA2 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O1' O3A O1B O2B CONECT O1B 2 PB HOB2 CONECT O2B 1 PB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT HN2' 1 N2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2' 1 O2' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO3A 1 O3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HOA2 1 O1A CONECT HOB2 1 O1B END HET UD2 66 HETSYN UD2 (2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydro HETSYN 2 UD2 xymethyl)tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4 HETSYN 3 UD2 -dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetr HETSYN 4 UD2 ahydrofuran-2-yl]methyl dihydrogen diphosphate HETNAM UD2 URIDINE-DIPHOSPHATE-N-ACETYLGALACTOSAMINE FORMUL UD2 C17 H27 N3 O17 P2 RESIDUE UD4 66 CONECT N3 3 C2 C4 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 C6 C1B CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O7' 1 C7' CONECT C7' 3 O7' C8' N2' CONECT C8' 4 C7' H8' H8'A H8'B CONECT N2' 3 C7' C2' HN2' CONECT C2' 4 N2' C3' C1' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' N4A C5' H4' CONECT N4A 3 C4' HN4A HN4B CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' H6' H6'A H6'B CONECT O5' 2 C5' C1' CONECT C1' 4 C2' O5' O1' H1' CONECT O1' 2 C1' PB CONECT PB 4 O1' O2B O1B O3A CONECT O2B 1 PB CONECT O1B 2 PB HO1B CONECT O3A 2 PB PA CONECT PA 4 O3A O2A O1A O5B CONECT O2A 2 PA HO2A CONECT O1A 1 PA CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H5B H5BA CONECT C4B 4 C5B O4B C2B H4B CONECT O4B 2 C4B C1B CONECT C2B 4 C4B O3B C3B H2B CONECT O3B 2 C2B HO3B CONECT C3B 4 C2B O2' C1B H3B CONECT O2' 2 C3B HO2' CONECT C1B 4 N1 O4B C3B H1B CONECT O2 1 C2 CONECT O4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT HN2' 1 N2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HN4A 1 N4A CONECT HN4B 1 N4A CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H6'B 1 C6' CONECT H1' 1 C1' CONECT HO1B 1 O1B CONECT HO2A 1 O2A CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H4B 1 C4B CONECT H2B 1 C2B CONECT HO3B 1 O3B CONECT H3B 1 C3B CONECT HO2' 1 O2' CONECT H1B 1 C1B CONECT HN3 1 N3 END HET UD4 66 HETSYN UD4 (2R,3R,4S,5S,6R)-3-(acetylamino)-5-amino-4-hydroxy-6-me HETSYN 2 UD4 thyltetrahydro-2H-pyran-2-yl HETNAM UD4 UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucopyr HETNAM 2 UD4 anose FORMUL UD4 C17 H28 N4 O15 P2 RESIDUE UD5 33 CONECT P 3 OP1 OP2 O5' CONECT OP1 2 P H1P CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H2 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 F CONECT C6 3 N1 C5 H6 CONECT F 1 C5 CONECT H1P 1 OP1 CONECT H2P 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 END HET UD5 33 HETNAM UD5 5-FLUOROURIDINE FORMUL UD5 C9 H12 F1 N2 O8 P1 RESIDUE UD6 67 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5B CONECT PB 4 O1' O1B O2B O3A CONECT C1' 4 O1' C2' O5' H1' CONECT O1' 2 PB C1' CONECT O1A 2 PA HO1A CONECT C1B 4 N1 C2B O4B H1B CONECT O1B 1 PB CONECT C2' 4 C1' C3' C9' H2' CONECT O2' 2 C2B HO2' CONECT O2A 1 PA CONECT C2B 4 C1B O2' C3B H2B CONECT O2B 2 PB HO2B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT C7' 3 O7' C8' C9' CONECT O7' 1 C7' CONECT C8' 4 C7' H8' H8'A H8'B CONECT C9' 4 C2' C7' H9' H9'A CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT H1B 1 C1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT H9' 1 C9' CONECT H9'A 1 C9' CONECT HN3 1 N3 END HET UD6 67 HETSYN UD6 UDP-2-ketoGlc HETNAM UD6 [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl HETNAM 2 UD6 ]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phospho HETNAM 3 UD6 ryl] [(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4,5-bis(oxidan HETNAM 4 UD6 yl)-3-(2-oxidanylidenepropyl)oxan-2-yl] hydrogen phosph HETNAM 5 UD6 ate FORMUL UD6 C18 H28 N2 O17 P2 RESIDUE UD7 63 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H2 CONECT C6 3 N1 C5 H3 CONECT PA 4 O1A O2A O3A O5B CONECT PB 4 O1' O1B O2B O3A CONECT C1' 4 O1' C2' O5' H4 CONECT O1' 2 PB C1' CONECT O1A 2 PA H5 CONECT C1B 4 N1 C2B O4B H6 CONECT O1B 1 PB CONECT C2' 4 C1' C3' N2' H7 CONECT O2' 2 C2B H8 CONECT O2A 1 PA CONECT C2B 4 C1B O2' C3B H9 CONECT O2B 2 PB H10 CONECT C3' 4 C2' O3' C4' H11 CONECT O3' 2 C3' H12 CONECT O3A 2 PA PB CONECT C3B 4 C2B O3B C4B H13 CONECT O3B 2 C3B H14 CONECT C4' 3 C3' O4' C5' CONECT O4' 1 C4' CONECT C4B 4 C3B O4B C5B H15 CONECT O4B 2 C1B C4B CONECT C5' 4 C4' O5' C6' H16 CONECT O5' 2 C1' C5' CONECT C5B 4 C4B O5B H17 H18 CONECT O5B 2 PA C5B CONECT C6' 4 C5' H19 H20 H21 CONECT C7' 3 O7' C8' N2' CONECT O7' 1 C7' CONECT C8' 4 C7' H22 H23 H24 CONECT N2' 3 C2' C7' H25 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C1' CONECT H5 1 O1A CONECT H6 1 C1B CONECT H7 1 C2' CONECT H8 1 O2' CONECT H9 1 C2B CONECT H10 1 O2B CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C3B CONECT H14 1 O3B CONECT H15 1 C4B CONECT H16 1 C5' CONECT H17 1 C5B CONECT H18 1 C5B CONECT H19 1 C6' CONECT H20 1 C6' CONECT H21 1 C6' CONECT H22 1 C8' CONECT H23 1 C8' CONECT H24 1 C8' CONECT H25 1 N2' END HET UD7 63 HETNAM UD7 [(2R,3R,4R,6R)-3-acetamido-6-methyl-4-oxidanyl-5-oxidan HETNAM 2 UD7 ylidene-oxan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanyli HETNAM 3 UD7 dene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]metho HETNAM 4 UD7 xy-oxidanyl-phosphoryl] hydrogen phosphate FORMUL UD7 C17 H25 N3 O16 P2 RESIDUE UDA 81 CONECT C1 3 N1 C6 O1 CONECT N1 3 C1 C3 HN1 CONECT C3 3 N1 N2 O2 CONECT N2 3 C3 C5 C2 CONECT C5 3 N2 C6 H6 CONECT C6 3 C1 C5 H7 CONECT O1 1 C1 CONECT O2 1 C3 CONECT C9 4 C2 C15 O11 H9 CONECT C2 4 N2 C9 O3 H3 CONECT O3 2 C2 C4 CONECT C4 4 O3 C15 C12 H4 CONECT C15 4 C9 C4 O14 H5 CONECT C12 4 C4 O4 H121 H122 CONECT O14 2 C15 H14 CONECT O11 2 C9 H11 CONECT O4 2 C12 P1 CONECT P1 4 O4 O5 O6 O7 CONECT O5 1 P1 CONECT O6 2 P1 HO6 CONECT O7 2 P1 P2 CONECT P2 4 O7 O8 O9 O10 CONECT O8 2 P2 C10 CONECT O9 1 P2 CONECT O10 2 P2 H2 CONECT C10 4 O8 C18 O23 H10 CONECT C18 4 C10 C13 N3 H18 CONECT C13 4 C18 C20 O21 H13 CONECT C20 4 C13 C16 O22 H20 CONECT C16 4 C20 C17 O23 H16 CONECT C17 4 C16 O24 H171 H172 CONECT C7 3 N3 O12 C8 CONECT N3 3 C18 C7 HN3 CONECT O21 2 C13 C11 CONECT O22 2 C20 H22 CONECT O23 2 C10 C16 CONECT O24 2 C17 H24 CONECT O12 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C11 4 O21 C19 O13 C14 CONECT C19 4 C11 H191 H192 H193 CONECT O13 2 C11 P3 CONECT P3 4 O13 O15 O16 O17 CONECT O15 2 P3 H15 CONECT O16 2 P3 H1 CONECT O17 1 P3 CONECT C14 3 C11 O18 O19 CONECT O18 1 C14 CONECT O19 2 C14 H19 CONECT HN1 1 N1 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H9 1 C9 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 O14 CONECT H11 1 O11 CONECT HO6 1 O6 CONECT H2 1 O10 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN3 1 N3 CONECT H22 1 O22 CONECT H24 1 O24 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H15 1 O15 CONECT H1 1 O16 CONECT H19 1 O19 END HET UDA 81 HETNAM UDA 3'-1-CARBOXY-1-PHOSPHONOOXY-ETHOXY-URIDINE-DIPHOSPHATE- HETNAM 2 UDA N-ACETYLGLUCOSAMINE FORMUL UDA C20 H32 N3 O23 P3 RESIDUE UDB 61 CONECT C 3 O CA NAS CONECT N 3 CA CAG HN CONECT O 1 C CONECT F1 1 CAL CONECT F2 1 CAN CONECT CA 4 C N CB HA CONECT CB 4 CA CAA CAC CAD CONECT CAA 4 CB HAA HAAA HAAB CONECT CAC 4 CB HAC HACA HACB CONECT CAD 4 CB HAD HADA HADB CONECT CAG 3 N OAH NAI CONECT OAH 1 CAG CONECT NAI 3 CAG CAJ HNAI CONECT CAJ 3 NAI CAK CAP CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 F1 CAK CAM CONECT CAM 3 CAL CAN HAM CONECT CAN 3 F2 CAM CAP CONECT CAP 3 CAJ CAN HAP CONECT NAS 3 C CAT CAY CONECT CAT 4 NAS CAU HAT HATA CONECT CAU 3 CAT OAV NAW CONECT OAV 1 CAU CONECT NAW 3 CAU OAX HNAW CONECT OAX 2 NAW HOAX CONECT CAY 4 NAS CAZ HAY HAYA CONECT CAZ 4 CAY CBA CBD HAZ CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CAZ CBC HBD HBDA CONECT HN 1 N CONECT HA 1 CA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HNAI 1 NAI CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAP 1 CAP CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAW 1 NAW CONECT HOAX 1 OAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD END HET UDB 61 HETNAM UDB (S)-N-(cyclopentylmethyl)-2-(3-(3,5-difluorophenyl)urei HETNAM 2 UDB do)-N-(2-(hydroxyamino)-2-oxoethyl)-3,3-dimethylbutanam HETNAM 3 UDB ide FORMUL UDB C21 H30 F2 N4 O4 RESIDUE UDC 47 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 CBN CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT CBN 4 O3 CBO CBR CBS CONECT CBO 3 CBN OBP OBQ CONECT OBP 2 CBO HOBP CONECT OBQ 1 CBO CONECT CBR 4 CBN HBR HBRA HBRB CONECT CBS 4 CBN OBT CBU HBS CONECT OBT 2 CBS HOBT CONECT CBU 4 CBS OBV HBU HBUA CONECT OBV 2 CBU HOBV CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HOBP 1 OBP CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBRB 1 CBR CONECT HBS 1 CBS CONECT HOBT 1 OBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HOBV 1 OBV END HET UDC 47 HETNAM UDC 2-(acetylamino)-3-O-[(2S,3S)-2-carboxy-3,4-dihydroxybut HETNAM 2 UDC an-2-yl]-2-deoxy-alpha-D-glucopyranose FORMUL UDC C13 H23 N1 O10 RESIDUE UDD 53 CONECT CAJ 3 CAL CAX HAJ CONECT CAL 3 CAJ CAZ HAL CONECT CAZ 3 CAL CBF CAM CONECT CBF 4 CAZ FAB FAC FAA CONECT FAB 1 CBF CONECT FAC 1 CBF CONECT FAA 1 CBF CONECT CAM 3 CAZ CAK HAM CONECT CAK 3 CAM CAX HAK CONECT CAX 3 CAJ CAK NBE CONECT NBE 3 CAX CAY CBC CONECT CAY 3 NBE CAI CAP CONECT CAI 3 CAY CAG HAI CONECT CAG 3 CAI CAH HAG CONECT CAH 3 CAG NAV HAH CONECT NAV 2 CAH CAP CONECT CAP 3 CAY NAV HAP CONECT CBC 4 NBE CAS CAR HBC CONECT CAS 4 CBC CAU HAS1 HAS2 CONECT CAU 4 CAS NBD HAU1 HAU2 CONECT CAR 4 CBC CAT HAR1 HAR2 CONECT CAT 4 CAR NBD HAT1 HAT2 CONECT NBD 3 CAU CAT CBB CONECT CBB 3 NBD NAW CAO CONECT NAW 2 CBB CAQ CONECT CAQ 3 NAW CBA HAQ CONECT CBA 3 CAQ CBG CAN CONECT CBG 4 CBA FAE FAF FAD CONECT FAE 1 CBG CONECT FAF 1 CBG CONECT FAD 1 CBG CONECT CAN 3 CBA CAO HAN CONECT CAO 3 CBB CAN HAO CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HBC 1 CBC CONECT HAI 1 CAI CONECT HAP 1 CAP CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAN 1 CAN END HET UDD 53 HETNAM UDD N-[4-(trifluoromethyl)phenyl]-N-[1-[5-(trifluoromethyl) HETNAM 2 UDD pyridin-2-yl]piperidin-4-yl]pyridin-3-amine FORMUL UDD C23 H20 F6 N4 RESIDUE UDG 145 CONECT N1 3 C2 C6 C11 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O15 CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 C2' O3B O5' H1' CONECT C11 4 N1 C12 O14 H1'A CONECT O1A 2 PA HO1A CONECT O1B 2 PB HO1B CONECT C2' 4 C1' C3' N34 H2' CONECT C12 4 C11 O2' C13 H2'A CONECT O2' 2 C12 HO2' CONECT O2A 1 PA CONECT O2B 1 PB CONECT C3' 4 C2' C4' O51 H3' CONECT C13 4 C12 O3' C14 H3'A CONECT O3' 2 C13 HO3' CONECT N34 3 C2' C35 HN34 CONECT C35 3 N34 O36 C37 CONECT O36 1 C35 CONECT C37 4 C35 C38 H37 H37A CONECT C38 4 C37 C39 O50 H38 CONECT C39 4 C38 C40 H39 H39A CONECT O3A 2 PA PB CONECT O3B 2 PB C1' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C14 4 C13 O14 C15 H4'A CONECT O14 2 C11 C14 CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 4 C42 C44 H43 H43A CONECT C44 4 C43 C45 H44 H44A CONECT C45 4 C44 C46 H45 H45A CONECT C46 4 C45 C47 H46 H46A CONECT C47 4 C46 C48 H47 H47A CONECT C48 4 C47 C49 H48 H48A CONECT C49 4 C48 H49 H49A H49B CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C15 4 C14 O15 H5'A H5AA CONECT O15 2 PA C15 CONECT O50 2 C38 HO50 CONECT O51 2 C3' C52 CONECT C52 3 O51 O53 C54 CONECT O53 1 C52 CONECT C54 4 C52 C55 H54 H54A CONECT C55 4 C54 C56 O67 H55 CONECT C56 4 C55 C57 H56 H56A CONECT C57 4 C56 C58 H57 H57A CONECT C58 4 C57 C59 H58 H58A CONECT C59 4 C58 C60 H59 H59A CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT C60 4 C59 C61 H60 H60A CONECT C61 4 C60 C62 H61 H61A CONECT C62 4 C61 C63 H62 H62A CONECT C63 4 C62 C64 H63 H63A CONECT C64 4 C63 C65 H64 H64A CONECT C65 4 C64 C66 H65 H65A CONECT C66 4 C65 H66 H66A H66B CONECT O67 2 C55 HO67 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1'A 1 C11 CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT H2' 1 C2' CONECT H2'A 1 C12 CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H3'A 1 C13 CONECT HO3' 1 O3' CONECT HN34 1 N34 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4'A 1 C14 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H5' 1 C5' CONECT H5'A 1 C15 CONECT H5AA 1 C15 CONECT HO50 1 O50 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT H60 1 C60 CONECT H60A 1 C60 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H66B 1 C66 CONECT HO67 1 O67 CONECT HN3 1 N3 END HET UDG 145 HETNAM UDG (2R,3R,4R,5S,6R)-2-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-d HETNAM 2 UDG ioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrah HETNAM 3 UDG ydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy HETNAM 4 UDG )phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3R)-3 HETNAM 5 UDG -hydroxytetradecanoyl]amino}tetrahydro-2H-pyran-4-yl (3 HETNAM 6 UDG R)-3-hydroxytetradecanoate FORMUL UDG C43 H77 N3 O20 P2 RESIDUE UDH 59 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1B 4 N1 C2B O4' H1' CONECT C2B 4 C1B O2' C3B H2' CONECT O2' 2 C2B HO2' CONECT C3B 4 C2B C4B O3' H3' CONECT C4B 4 C3B O4' C5B H4' CONECT O4' 2 C1B C4B CONECT O3' 2 C3B HO3' CONECT C5B 4 C4B O5' H5'1 H5'2 CONECT O5' 2 C5B PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB C1' CONECT O3B 2 PB HOB3 CONECT C1' 4 O2B C2' H1'1 H1'2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5B H5D CONECT C6' 4 C5' N6' H6'1 H6'2 CONECT N6' 3 C6' HN'1 HN'2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1B CONECT H2' 1 C2B CONECT HO2' 1 O2' CONECT H3' 1 C3B CONECT H4' 1 C4B CONECT HO3' 1 O3' CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HOA2 1 O2A CONECT HOB3 1 O3B CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5B 1 C5' CONECT H5D 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN'1 1 N6' CONECT HN'2 1 N6' END HET UDH 59 HETNAM UDH 6-AMINOHEXYL-URIDINE-C1,5'-DIPHOSPHATE FORMUL UDH C15 H27 N3 O12 P2 RESIDUE UDM 68 CONECT C1' 4 C2' CB O5' H1' CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 3 C8' N2' O7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT N2' 3 C2' C7' H3 CONECT CB 4 C1' PB HB1 HB2 CONECT O3' 2 C3' H4 CONECT O4' 2 C4' H7 CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT O7' 1 C7' CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2' C3D H2D CONECT O2' 2 C2D H1 CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D H2 CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 CB O3A O1B O2B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H3 1 N2' CONECT HB1 1 CB CONECT HB2 1 CB CONECT H4 1 O3' CONECT H7 1 O4' CONECT H6' 1 O6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT H1 1 O2' CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H2 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT H2A 1 O2A CONECT H2B 1 O2B END HET UDM 68 HETSYN UDM ((2S,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-(HYDROXYM HETSYN 2 UDM ETHYL)-TETRAHYDRO-2H-PYRAN-2-YL)METHYLPHOSPHONIC (((2R, HETSYN 3 UDM 3S,4R,5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-3 HETSYN 4 UDM ,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHYL PHOSPHORIC) AN HETSYN 5 UDM HYDRIDE HETNAM UDM URIDINE-DIPHOSPHATE-METHYLENE-N-ACETYL-GLUCOSAMINE FORMUL UDM C18 H29 N3 O16 P2 RESIDUE UDO 53 CONECT CAM 3 CAO CBA HAM CONECT CAO 3 CAM CBB HAO CONECT CBB 3 CAO CBF CAP CONECT CBF 4 CBB FAC FAD FAB CONECT FAC 1 CBF CONECT FAD 1 CBF CONECT FAB 1 CBF CONECT CAP 3 CBB CAN HAP CONECT CAN 3 CAP CBA HAN CONECT CBA 3 CAM CAN NBE CONECT NBE 3 CBA CAU CAT CONECT CAU 4 NBE CAS HAU1 HAU2 CONECT CAS 4 CAU NBD HAS1 HAS2 CONECT CAT 4 NBE CAR HAT1 HAT2 CONECT CAR 4 CAT NBD HAR1 HAR2 CONECT NBD 3 CAS CAR CAW CONECT CAW 3 NBD OAA CBC CONECT OAA 1 CAW CONECT CBC 4 CAW CAY CAZ HBC CONECT CAY 3 CBC CAK CAL CONECT CAK 3 CAY CAI HAK CONECT CAI 3 CAK CAX HAI CONECT CAX 3 CAI CLA CAJ CONECT CLA 1 CAX CONECT CAJ 3 CAX CAL HAJ CONECT CAL 3 CAY CAJ HAL CONECT CAZ 3 CBC CAH CAQ CONECT CAH 3 CAZ CAF HAH CONECT CAF 3 CAH CAG HAF CONECT CAG 3 CAF NAV HAG CONECT NAV 2 CAG CAQ CONECT CAQ 3 CAZ NAV HAQ CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBC 1 CBC CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAQ 1 CAQ CONECT HAF 1 CAF CONECT HAG 1 CAG END HET UDO 53 HETNAM UDO (S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluor HETNAM 2 UDO omethyl)phenyl]piperazin-1-yl]ethanone FORMUL UDO C24 H21 Cl1 F3 N3 O1 RESIDUE UDP 39 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB HOB3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET UDP 39 HETNAM UDP URIDINE-5'-DIPHOSPHATE FORMUL UDP C9 H14 N2 O12 P2 RESIDUE UDR 65 CONECT CAA 4 OAS HAA HAAA HAAB CONECT CAB 4 SAV HAB HABA HABB CONECT CAC 4 CAY HAC HACA HACB CONECT CAD 4 CAZ HAD HADA HADB CONECT CAE 4 CBA HAE HAEA HAEB CONECT CAF 4 NBJ HAF HAFA HAFB CONECT OAG 1 CAW CONECT OAH 1 CBG CONECT CAI 3 CAN CAX HAI CONECT CAJ 3 CAY CBB HAJ CONECT CAK 3 CBA CBC HAK CONECT CAL 3 CBB CBE HAL CONECT CAM 3 CBC CBH HAM CONECT CAN 4 CAI CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CBD HAP HAPA CONECT NAQ 2 NAR CAZ CONECT NAR 2 NAQ CBD CONECT OAS 2 CAA CBF CONECT OAT 2 CAZ CBD CONECT OAU 2 CBG CBI CONECT SAV 2 CAB CAW CONECT CAW 3 OAG SAV CBE CONECT CAX 3 CAI CBB CBC CONECT CAY 3 CAC CAJ CBF CONECT CAZ 3 CAD NAQ OAT CONECT CBA 3 CAE CAK CBI CONECT CBB 3 CAJ CAL CAX CONECT CBC 3 CAK CAM CAX CONECT CBD 3 CAP NAR OAT CONECT CBE 3 CAL CAW CBF CONECT CBF 3 OAS CAY CBE CONECT CBG 3 OAH OAU NBJ CONECT CBH 3 CAM CBI NBJ CONECT CBI 3 OAU CBA CBH CONECT NBJ 3 CAF CBG CBH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET UDR 65 HETSYN UDR S-methyl 5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3- HETSYN 2 UDR benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent- HETSYN 3 UDR 1-en-1-yl]-2-methoxy-3-methylbenzenecarbothioate HETNAM UDR (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[ HETNAM 2 UDR d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1- HETNAM 3 UDR enyl)-2-methoxy-3-methylbenzothioate FORMUL UDR C27 H29 N3 O5 S1 RESIDUE UDS 32 CONECT N1 2 C2 C9 CONECT C2 3 N1 C3 C11 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 N1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C2 O1 N CONECT O1 1 C11 CONECT O3 2 C3 H3 CONECT N 3 C11 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB1C HB2C CONECT OG 2 CB HG CONECT OXT 2 C HXT CONECT H4 1 C4 CONECT H3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HG 1 OG END HET UDS 32 HETNAM UDS N-[(3-HYDROXYQUINOLIN-2-YL)CARBONYL]-D-SERINE FORMUL UDS C13 H12 N2 O5 RESIDUE UDT 36 CONECT C11 4 C10 H111 H112 H113 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 O2 H21 H22 CONECT O2 2 C2 C1 CONECT C1 3 O2 O1 S1 CONECT O1 1 C1 CONECT S1 2 C1 HS1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HS1 1 S1 END HET UDT 36 HETNAM UDT O-DECYL HYDROGEN THIOCARBONATE FORMUL UDT C11 H22 O2 S1 RESIDUE UDX 56 CONECT C1' 4 C2' O5' O3B H1' CONECT C2' 4 C1' O2' C3' H2'1 CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3'1 CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4'1 CONECT O4' 2 C4' HO'4 CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C1' C5' CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 C1' PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5A1 H5A2 CONECT C4D 4 C5D O4D C3D H4A1 CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3A1 CONECT O3D 2 C3D HOA3 CONECT C2D 4 C3D O2D C1D H2A1 CONECT O2D 2 C2D HOC2 CONECT C1D 4 O4D C2D N1 H1'1 CONECT N1 3 C1D C6 C2 CONECT C6 3 N1 C5 H61 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H51 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT HO'2 1 O2' CONECT H3'1 1 C3' CONECT HO'3 1 O3' CONECT H4'1 1 C4' CONECT HO'4 1 O4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5A1 1 C5D CONECT H5A2 1 C5D CONECT H4A1 1 C4D CONECT H3A1 1 C3D CONECT HOA3 1 O3D CONECT H2A1 1 C2D CONECT HOC2 1 O2D CONECT H1'1 1 C1D CONECT H61 1 C6 CONECT HN3 1 N3 CONECT H51 1 C5 END HET UDX 56 HETSYN UDX UDP-ALPHA-D-XYLOPYRANOSE HETNAM UDX URIDINE-5'-DIPHOSPHATE-XYLOPYRANOSE FORMUL UDX C14 H22 N2 O16 P2 RESIDUE UDZ 68 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H2 CONECT C6 3 N1 C5 H3 CONECT PA 4 O1A O2A O3A O5B CONECT PB 4 O1' O1B O2B O3A CONECT C1' 4 O1' C2' O5' H4 CONECT O1' 2 PB C1' CONECT O1A 1 PA CONECT C1B 4 N1 C2B O4B H5 CONECT O1B 1 PB CONECT C2' 4 C1' C3' N2' H6 CONECT O2' 2 C2B H7 CONECT O2A 2 PA H8 CONECT C2B 4 C1B O2' C3B H9 CONECT O2B 2 PB H10 CONECT C3' 4 C2' O3' C4' H11 CONECT O3' 2 C3' H12 CONECT O3A 2 PA PB CONECT C3B 4 C2B O3B C4B H13 CONECT O3B 2 C3B H14 CONECT C4' 4 C3' O4' C5' H15 CONECT O4' 2 C4' H16 CONECT C4B 4 C3B O4B C5B H17 CONECT O4B 2 C1B C4B CONECT C5' 4 C4' O5' C6' H18 CONECT O5' 2 C1' C5' CONECT C5B 4 C4B O5B H19 H20 CONECT O5B 2 PA C5B CONECT C6' 4 C5' N6' H21 H22 CONECT C7' 3 O7' C8' N2' CONECT O7' 1 C7' CONECT C8' 4 C7' H23 H24 H25 CONECT N2' 3 C2' C7' H26 CONECT N41 2 N40 H27 CONECT N40 2 N41 N6' CONECT N6' 2 C6' N40 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C1' CONECT H5 1 C1B CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 O2A CONECT H9 1 C2B CONECT H10 1 O2B CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C3B CONECT H14 1 O3B CONECT H15 1 C4' CONECT H16 1 O4' CONECT H17 1 C4B CONECT H18 1 C5' CONECT H19 1 C5B CONECT H20 1 C5B CONECT H21 1 C6' CONECT H22 1 C6' CONECT H23 1 C8' CONECT H24 1 C8' CONECT H25 1 C8' CONECT H26 1 N2' CONECT H27 1 N41 END HET UDZ 68 HETNAM UDZ [(2R,3S,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-[2,4 HETNAM 2 UDZ -bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxo HETNAM 3 UDZ lan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosp HETNAM 4 UDZ horyl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methylimino-azanyl HETNAM 5 UDZ idene-azanium FORMUL UDZ C17 H27 N6 O16 P2 1+ RESIDUE UE1 75 CONECT N1 3 C2 N5 S32 CONECT C2 3 N1 N3 O35 CONECT N3 3 C2 C4 C36 CONECT C4 3 N3 N5 C41 CONECT N5 2 N1 C4 CONECT N6 2 C7 C27 CONECT C7 3 N6 S8 N28 CONECT S8 2 C7 C9 CONECT C9 3 S8 C27 H9 CONECT C10 4 C11 C13 N15 H10 CONECT C11 3 C10 O14 H11 CONECT N12 3 C13 C29 HN12 CONECT C13 4 C10 N12 H13 H13A CONECT O14 1 C11 CONECT N15 3 C10 C16 HN15 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 N19 C27 CONECT N19 2 C18 O20 CONECT O20 2 N19 C21 CONECT C21 4 O20 C22 C23 C24 CONECT C22 3 C21 O25 O26 CONECT C23 4 C21 H23 H23A H23B CONECT C24 4 C21 H24 H24A H24B CONECT O25 1 C22 CONECT O26 1 C22 CONECT C27 3 N6 C9 C18 CONECT N28 3 C7 HN28 HN2A CONECT C29 3 N12 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 S32 HN31 CONECT S32 4 N1 N31 O33 O34 CONECT O33 1 S32 CONECT O34 1 S32 CONECT O35 1 C2 CONECT C36 4 N3 C37 H36 H36A CONECT C37 4 C36 C38 O39 H37 CONECT C38 4 C37 O40 H38 H38A CONECT O39 2 C37 HO39 CONECT O40 2 C38 HO40 CONECT C41 3 C4 N42 C46 CONECT N42 2 C41 C43 CONECT C43 3 N42 C44 H43 CONECT C44 3 C43 C45 O48 CONECT C45 3 C44 C46 O47 CONECT C46 3 C41 C45 H46 CONECT O47 2 C45 HO47 CONECT O48 2 C44 HO48 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN15 1 N15 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT HN31 1 N31 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HO39 1 O39 CONECT HO40 1 O40 CONECT H43 1 C43 CONECT H46 1 C46 CONECT HO47 1 O47 CONECT HO48 1 O48 END HET UE1 75 HETSYN UE1 MC-1 (open form) HETNAM UE1 (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-d HETNAM 2 UE1 ihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5 HETNAM 3 UE1 -dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl HETNAM 4 UE1 -10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en- HETNAM 5 UE1 11-oate FORMUL UE1 C23 H27 N10 O13 S2 1- RESIDUE UEG 23 CONECT OP4 2 C5A HP4 CONECT C5A 4 OP4 C5 H5A H5B CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 C4 O3 CONECT C4 3 C5 C3 C4A CONECT C4A 4 C4 O4A H4A H4B CONECT O4A 2 C4A H5 CONECT O3 2 C3 H3 CONECT C2A 4 C2 H2A H2B H2C CONECT HP4 1 OP4 CONECT H5A 1 C5A CONECT H5B 1 C5A CONECT H6 1 C6 CONECT H2A 1 C2A CONECT H2B 1 C2A CONECT H2C 1 C2A CONECT H3 1 O3 CONECT H4A 1 C4A CONECT H4B 1 C4A CONECT H5 1 O4A END HET UEG 23 HETNAM UEG 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol FORMUL UEG C8 H11 N1 O3 RESIDUE UEK 68 CONECT CL1 1 C26 CONECT C26 3 CL1 C25 C27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C23 H28 CONECT C23 3 C24 C28 C22 CONECT C22 4 C23 C H221 H222 CONECT C 4 C22 N C1 H CONECT N 3 C HN1 HN2 CONECT C1 4 C C2 H11C H12C CONECT C2 3 C1 O N1 CONECT O 1 C2 CONECT N1 3 C2 C7 C3 CONECT C7 4 N1 C6 H71C H72C CONECT C6 4 C7 C4 C8 H6 CONECT C4 4 C6 C5 C3 H4 CONECT C5 4 C4 O1 H51C H52C CONECT O1 2 C5 H1 CONECT C3 4 N1 C4 H31C H32C CONECT C8 3 C6 C21 C9 CONECT C21 3 C8 C12 H21 CONECT C12 3 C21 C11 N2 CONECT C11 3 C12 CL C10 CONECT CL 1 C11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT N2 3 C12 C13 H2 CONECT C13 3 N2 O2 C14 CONECT O2 1 C13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 F C17 CONECT F 1 C18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H 1 C CONECT HN1 1 N CONECT HN2 1 N CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H1 1 O1 CONECT H21 1 C21 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 END HET UEK 68 HETNAM UEK N-{5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoy HETNAM 2 UEK l]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl}-2- HETNAM 3 UEK (4-fluorophenyl)acetamide FORMUL UEK C29 H30 Cl2 F1 N3 O3 RESIDUE UEN 44 CONECT CAJ 4 CAH CAL HAJ1 HAJ2 CONECT CAK 4 CAX CAI HAK1 HAK2 CONECT CAX 4 CAK CAL NAO HAX CONECT CAI 4 CAK CAH HAI1 HAI2 CONECT CAH 4 CAJ CAI HAH1 HAH2 CONECT CAL 4 CAJ CAX HAL1 HAL2 CONECT NAO 3 CAX C6 HAO CONECT C5 3 C4 C6 CAT CONECT C4 3 C5 N3 NAP CONECT C6 3 NAO C5 N1 CONECT N1 2 C6 C2 CONECT CAT 3 C5 CAG CAS CONECT C2 3 N1 NAA N3 CONECT NAA 3 C2 HAA1 HAA2 CONECT N3 2 C4 C2 CONECT CAG 3 CAT NAP HAG CONECT CAD 3 CAQ CAF HAD CONECT FAB 1 CAQ CONECT CAQ 3 CAD FAB CAC CONECT CAF 3 CAD CAS HAF CONECT CAC 3 CAQ CAE HAC CONECT CAE 3 CAC CAS HAE CONECT CAS 3 CAT CAF CAE CONECT NAP 3 C4 CAG HAP CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAX 1 CAX CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAO 1 NAO CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAP 1 NAP END HET UEN 44 HETNAM UEN N4-cyclohexyl-5-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrim HETNAM 2 UEN idine-2,4-diamine FORMUL UEN C18 H20 F1 N5 RESIDUE UEP 40 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C7 4 C8 C6 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C6 3 N1 C7 C5 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HO3P 1 O3P CONECT HO2P 1 O2P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H5 1 C5 CONECT HN3 1 N3 END HET UEP 40 HETSYN UEP 6-ethyl-UMP HETNAM UEP 6-ethyluridine 5'-phosphate FORMUL UEP C11 H17 N2 O9 P1 RESIDUE UF0 63 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT O1 2 C1V HO1 CONECT CA 4 C N CB HA CONECT CB 4 CA O1Y HB HBA CONECT O1A 2 C1B P1R CONECT C1B 4 O1A C1C H1B H1BA CONECT C1C 4 C1B C1D C1P C1Q CONECT C1D 4 C1C C1E O1X H1D CONECT C1E 3 C1D N1F O1G CONECT N1F 3 C1E C1H HN1F CONECT O1G 1 C1E CONECT C1H 4 N1F C1I H1H H1HA CONECT C1I 4 C1H C1J H1I H1IA CONECT C1J 3 C1I N1K O1L CONECT N1K 3 C1J C1M HN1K CONECT O1L 1 C1J CONECT C1M 4 N1K C1N H1M H1MA CONECT C1N 4 C1M N1O H1N H1NA CONECT N1O 3 C1N C1U HN1O CONECT C1P 4 C1C H1P H1PA H1PB CONECT C1Q 4 C1C H1Q H1QA H1QB CONECT P1R 4 O1A O1S O1T O1Y CONECT O1S 2 P1R HO1S CONECT O1T 1 P1R CONECT C1U 3 N1O C1V O1W CONECT C1V 4 O1 C1U H1V H1VA CONECT O1W 1 C1U CONECT O1X 2 C1D HO1X CONECT O1Y 2 CB P1R CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HO1 1 O1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1D 1 C1D CONECT HN1F 1 N1F CONECT H1H 1 C1H CONECT H1HA 1 C1H CONECT H1I 1 C1I CONECT H1IA 1 C1I CONECT HN1K 1 N1K CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1N 1 C1N CONECT H1NA 1 C1N CONECT HN1O 1 N1O CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H1PB 1 C1P CONECT H1Q 1 C1Q CONECT H1QA 1 C1Q CONECT H1QB 1 C1Q CONECT HO1S 1 O1S CONECT H1V 1 C1V CONECT H1VA 1 C1V CONECT HO1X 1 O1X CONECT HOXT 1 OXT END HET UF0 63 HETNAM UF0 O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(hydroxyacety HETNAM 2 UF0 l)amino]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4- HETNAM 3 UF0 oxobutyl]oxy}phosphoryl]-L-serine FORMUL UF0 C16 H31 N4 O11 P1 RESIDUE UF2 33 CONECT P 4 O1P O5' O2P O1 CONECT O1P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H1 H2 CONECT C4' 4 C5' C3' O4' H3 CONECT C3' 4 C4' O3' C2' H4 CONECT O3' 2 C3' H5 CONECT C2' 4 C3' F2' C1' H6 CONECT F2' 1 C2' CONECT C1' 4 C2' O4' N1 H7 CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H8 CONECT C5 3 C6 C4 H9 CONECT C4 3 C5 N3 O4 CONECT N3 3 C4 C2 H10 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT O4 1 C4 CONECT O2P 2 P H11 CONECT O1 2 P H12 CONECT H1 1 C5' CONECT H2 1 C5' CONECT H3 1 C4' CONECT H4 1 C3' CONECT H5 1 O3' CONECT H6 1 C2' CONECT H7 1 C1' CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 N3 CONECT H11 1 O2P CONECT H12 1 O1 END HET UF2 33 HETSYN UF2 2'-fluoro-2'-deoxyuridine HETNAM UF2 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos HETNAM 2 UF2 yl)pyrimidine-2,4(1H,3H)-dione FORMUL UF2 C9 H12 F1 N2 O8 P1 RESIDUE UFE 97 CONECT O4D 2 CED H1 CONECT CED 3 O4D O3D CDD CONECT O3D 1 CED CONECT CDD 4 CED C3D H2 H3 CONECT C3D 3 CDD C2D C4D CONECT C2D 3 C3D CAD C1D CONECT CAD 4 C2D CBD H4 H5 CONECT CBD 4 CAD CCD H6 H7 CONECT CCD 3 CBD O2D O1D CONECT O2D 1 CCD CONECT O1D 2 CCD H8 CONECT C1D 3 C2D CHD ND CONECT CHD 3 C1D C4C H9 CONECT C4D 3 C3D CHA ND CONECT CHA 3 C4D C1A H10 CONECT ND 3 C1D C4D FE CONECT FE 4 ND NA NB NC CONECT NA 3 FE C4A C1A CONECT C4A 3 NA C3A CHB CONECT C3A 3 C4A CAA C2A CONECT CAA 4 C3A CBA H11 H12 CONECT CBA 4 CAA CCA H13 H14 CONECT CCA 3 CBA O2A O1A CONECT O2A 1 CCA CONECT O1A 2 CCA H15 CONECT C2A 3 C3A CDA C1A CONECT CDA 4 C2A CEA H16 H17 CONECT CEA 3 CDA O4A O3A CONECT O4A 2 CEA H18 CONECT O3A 1 CEA CONECT C1A 3 CHA NA C2A CONECT NB 3 FE C4B C1B CONECT C4B 3 NB C3B CHC CONECT C3B 3 C4B CAB C2B CONECT CAB 4 C3B CBB H19 H20 CONECT CBB 4 CAB CCB H21 H22 CONECT CCB 3 CBB O2B O1B CONECT O2B 2 CCB H23 CONECT O1B 1 CCB CONECT C2B 3 C3B CDB C1B CONECT CDB 4 C2B CEB H24 H25 CONECT CEB 3 CDB O4B O3B CONECT O4B 1 CEB CONECT O3B 2 CEB H26 CONECT C1B 3 NB C2B CHB CONECT CHB 3 C4A C1B H27 CONECT NC 3 FE C4C C1C CONECT C4C 3 CHD NC C3C CONECT C3C 3 C4C C2C CAC CONECT C2C 3 C3C CDC C1C CONECT CDC 4 C2C CEC H28 H29 CONECT CEC 3 CDC O4C O3C CONECT O4C 2 CEC H30 CONECT O3C 1 CEC CONECT C1C 3 NC C2C CHC CONECT CHC 3 C4B C1C H31 CONECT CAC 4 C3C CBC H32 H33 CONECT CBC 4 CAC CCC H34 H35 CONECT CCC 3 CBC O1C O2C CONECT O1C 2 CCC H36 CONECT O2C 1 CCC CONECT H1 1 O4D CONECT H2 1 CDD CONECT H3 1 CDD CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 CBD CONECT H7 1 CBD CONECT H8 1 O1D CONECT H9 1 CHD CONECT H10 1 CHA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CBA CONECT H14 1 CBA CONECT H15 1 O1A CONECT H16 1 CDA CONECT H17 1 CDA CONECT H18 1 O4A CONECT H19 1 CAB CONECT H20 1 CAB CONECT H21 1 CBB CONECT H22 1 CBB CONECT H23 1 O2B CONECT H24 1 CDB CONECT H25 1 CDB CONECT H26 1 O3B CONECT H27 1 CHB CONECT H28 1 CDC CONECT H29 1 CDC CONECT H30 1 O4C CONECT H31 1 CHC CONECT H32 1 CAC CONECT H33 1 CAC CONECT H34 1 CBC CONECT H35 1 CBC CONECT H36 1 O1C END HET UFE 97 HETNAM UFE Fe(III) Uroporphyrin FORMUL UFE C40 H36 Fe1 N4 O16 RESIDUE UFG 59 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4' H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4' C5D H4D CONECT O4' 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' F4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT F4' 1 C4' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO6' 1 O6' END HET UFG 59 HETNAM UFG URIDINE-5'-DIPHOSPHATE-4-DEOXY-4-FLUORO-ALPHA-D-GALACTO HETNAM 2 UFG SE FORMUL UFG C15 H23 F1 N2 O16 P2 RESIDUE UFM 60 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET UFM 60 HETNAM UFM URIDINE-5'-DIPHOSPHATE-MANNOSE FORMUL UFM C15 H24 N2 O17 P2 RESIDUE UFO 31 CONECT C2 3 C1 C3 C13 CONECT C1 3 C2 C6 H1 CONECT C5 3 C4 N7 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N14 3 C13 HN14 HN1A CONECT C13 4 C2 N14 H13 H13A CONECT N7 3 C5 C12 C8 CONECT C12 4 N7 H12 H12A H12B CONECT C8 4 N7 C9 H8 H8A CONECT C9 4 C8 N10 H9 H9A CONECT N10 3 C9 C11 C6 CONECT C11 4 N10 H11 H11A H11B CONECT C6 3 C1 C5 N10 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN14 1 N14 CONECT HN1A 1 N14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET UFO 31 HETNAM UFO 1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)metha HETNAM 2 UFO namine FORMUL UFO C11 H17 N3 RESIDUE UFP 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 F5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT F5 1 C5 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET UFP 33 HETNAM UFP 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL UFP C9 H12 F1 N2 O8 P1 RESIDUE UFR 35 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 H6 CONECT C7 3 C5 O5 H7 CONECT O5 1 C7 CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 END HET UFR 35 HETNAM UFR 2'-DEOXY-5-FORMYLURIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL UFR C10 H13 N2 O9 P1 RESIDUE UFT 33 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT F2' 1 C2' CONECT C2' 4 F2' C1' C3' H2' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HN3 1 N3 END HET UFT 33 HETNAM UFT 2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate) FORMUL UFT C9 H12 F1 N2 O8 P1 RESIDUE UGA 59 CONECT C1' 4 C2' O5' O3B H1'1 CONECT C2' 4 C1' O2' C3' H2'1 CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3'1 CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4'1 CONECT O4' 2 C4' HO'4 CONECT C5' 4 C4' O5' C6' H5'1 CONECT O5' 2 C1' C5' CONECT C6' 3 C5' O'P O'Q CONECT O'P 1 C6' CONECT O'Q 2 C6' HO'6 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 C1' PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5D CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5D 2 PA C5D CONECT C5D 4 O5D C4D H5A1 H5'2 CONECT C4D 4 C5D O4D C3D H4A1 CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3A1 CONECT O3D 2 C3D HOA3 CONECT C2D 4 C3D O2D C1D H2A1 CONECT O2D 2 C2D HOC2 CONECT C1D 4 O4D C2D N1 H1A1 CONECT N1 3 C1D C6 C2 CONECT C6 3 N1 C5 H61 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H51 CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT HO'2 1 O2' CONECT H3'1 1 C3' CONECT HO'3 1 O3' CONECT H4'1 1 C4' CONECT HO'4 1 O4' CONECT H5'1 1 C5' CONECT HO'6 1 O'Q CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5A1 1 C5D CONECT H5'2 1 C5D CONECT H4A1 1 C4D CONECT H3A1 1 C3D CONECT HOA3 1 O3D CONECT H2A1 1 C2D CONECT HOC2 1 O2D CONECT H1A1 1 C1D CONECT H61 1 C6 CONECT HN3 1 N3 CONECT H51 1 C5 END HET UGA 59 HETSYN UGA UDP-GLUCURONIC ACID HETNAM UGA URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID FORMUL UGA C15 H22 N2 O18 P2 RESIDUE UGB 59 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5D CONECT PB 4 O1B O2B O3A O3B CONECT O'P 1 C6' CONECT O'Q 2 C6' HO'Q CONECT C1' 4 C2' O3B O5' H1' CONECT O1A 2 PA HO1A CONECT O1B 2 PB HO1B CONECT C1D 4 N1 C2D O4D H1D CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 1 PA CONECT O2B 1 PB CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB C1' CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PA C5D CONECT C6' 3 O'P O'Q C5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO'Q 1 O'Q CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT H1D 1 C1D CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4D 1 C4D CONECT H5' 1 C5' CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HN3 1 N3 END HET UGB 59 HETNAM UGB (2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimid HETNAM 2 UGB in-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phos HETNAM 3 UGB phoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxan HETNAM 4 UGB e-2-carboxylic acid FORMUL UGB C15 H22 N2 O18 P2 RESIDUE UGC 15 CONECT O3 2 C3 H1 CONECT C3 3 O3 O4 C2 CONECT O4 1 C3 CONECT C2 4 C3 O2 N2 H2 CONECT O2 2 C2 H3 CONECT N2 3 C2 C1 H4 CONECT C1 3 N2 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 H5 H6 CONECT H1 1 O3 CONECT H2 1 C2 CONECT H3 1 O2 CONECT H4 1 N2 CONECT H5 1 N1 CONECT H6 1 N1 END HET UGC 15 HETSYN UGC (S)-Ureidoglycolate HETNAM UGC (2S)-(carbamoylamino)(hydroxy)ethanoic acid FORMUL UGC C3 H6 N2 O4 RESIDUE UGJ 30 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 C03 C06 CONECT C03 3 C02 S04 C21 CONECT S04 2 C03 C05 CONECT C05 3 S04 C06 N20 CONECT C06 3 C02 C05 C07 CONECT C07 3 C06 C08 C15 CONECT C08 3 C07 C09 C13 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C08 C12 CL CONECT CL 1 C13 CONECT C15 3 C07 C16 C18 CONECT C16 2 C15 N17 CONECT N17 1 C16 CONECT C18 3 C15 N19 N20 CONECT N19 3 C18 H191 H192 CONECT N20 2 C05 C18 CONECT C21 2 C03 N22 CONECT N22 1 C21 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H191 1 N19 CONECT H192 1 N19 END HET UGJ 30 HETNAM UGJ 3,6-Diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5 HETNAM 2 UGJ -dicarbonitrile FORMUL UGJ C15 H8 Cl1 N5 S1 RESIDUE UGX 47 CONECT O13 1 C12 CONECT C12 3 O13 N14 C11 CONECT N14 3 C12 C21 H14 CONECT C21 4 N14 C15 H211 H212 CONECT C15 4 C21 C24 C23 C22 CONECT C24 4 C15 H241 H242 H243 CONECT C23 4 C15 H231 H232 H233 CONECT C22 4 C15 H221 H222 H223 CONECT C11 4 C12 C6 H111 H112 CONECT C6 4 C11 N5 C7 H6 CONECT N5 3 C6 C1 C4 CONECT C1 3 N5 C3 H1 CONECT C7 4 C6 N8 H71C H72C CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 O10 C4 CONECT O10 1 C9 CONECT C4 3 N5 C9 C2 CONECT C2 3 C4 C3 H2 CONECT C3 3 C1 C2 C16 CONECT C16 3 C3 C18 C17 CONECT C18 3 C16 S20 H18 CONECT S20 2 C18 C19 CONECT C19 3 S20 C17 H19 CONECT C17 3 C16 C19 H17 CONECT H14 1 N14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H1 1 C1 CONECT H8 1 N8 CONECT H2 1 C2 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 END HET UGX 47 HETNAM UGX N-(2,2-dimethylpropyl)-2-[1-oxo-7-(thiophen-3-yl)-1,2,3 HETNAM 2 UGX ,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide FORMUL UGX C18 H23 N3 O2 S1 RESIDUE UGY 16 CONECT OXT 2 C HXT CONECT C 3 OXT O CA CONECT O 1 C CONECT CA 4 C N NB HA CONECT N 3 CA H H2 CONECT NB 3 CA CG H6 CONECT CG 3 NB OE NE CONECT OE 1 CG CONECT NE 3 CG H7 H8 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT H6 1 NB CONECT H7 1 NE CONECT H8 1 NE END HET UGY 16 HETSYN UGY (S)-2-ureidoglycine HETNAM UGY (2S)-amino(carbamoylamino)ethanoic acid FORMUL UGY C3 H7 N3 O3 RESIDUE UHB 66 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 N11 CONECT C05 3 C04 C06 C08 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 N09 O10 CONECT C08 4 C05 N09 H081 H082 CONECT N09 3 C07 C08 HN09 CONECT O10 1 C07 CONECT N11 3 C04 C12 HN11 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 N15 H14 H14A CONECT N15 3 C14 C16 C20 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 N18 H17 H17A CONECT N18 3 C17 C19 C21 CONECT C19 4 N18 C20 H19 H19A CONECT C20 4 N15 C19 H20 H20A CONECT C21 3 N18 C22 O27 CONECT C22 4 C21 C23 O26 H22 CONECT C23 4 C22 C24 O28 H23 CONECT C24 4 C23 C25 O29 H24 CONECT C25 4 C24 O26 N30 H25 CONECT O26 2 C22 C25 CONECT O27 1 C21 CONECT O28 2 C23 HO28 CONECT O29 2 C24 HO29 CONECT N30 3 C25 C32 C33 CONECT C31 3 C32 N34 C38 CONECT C32 3 N30 C31 N37 CONECT C33 3 N30 N34 H33 CONECT N34 2 C31 C33 CONECT N35 2 C36 C38 CONECT C36 3 N35 N37 H36 CONECT N37 2 C32 C36 CONECT C38 3 C31 N35 N39 CONECT N39 3 C38 HN39 HN3A CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H081 1 C08 CONECT H082 1 C08 CONECT HN09 1 N09 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO28 1 O28 CONECT HO29 1 O29 CONECT H33 1 C33 CONECT H36 1 C36 CONECT HN39 1 N39 CONECT HN3A 1 N39 CONECT HN11 1 N11 END HET UHB 66 HETNAM UHB 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxida HETNAM 2 UHB nyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylid HETNAM 3 UHB ene-2,3-dihydroisoindol-4-yl)ethanamide FORMUL UHB C24 H27 N9 O6 RESIDUE UHD 48 CONECT C2 3 N3 S1 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C7 C4A CONECT C7 3 C4 C7A S1 CONECT C7A 3 C7 O7 C6 CONECT O7 1 C7A CONECT C6 3 C7A O6 C5 CONECT O6 2 C6 HO6 CONECT C4A 3 C4 O4 C5 CONECT O4 1 C4A CONECT C5 3 C6 C4A C8 CONECT C8 4 C5 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT S1 2 C2 C7 CONECT H2 1 C2 CONECT HO6 1 O6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET UHD 48 HETSYN UHD 3-UNDECYL-2-HYDROXYDIOXOBENZOTHIAZOL; UHDBT HETNAM UHD 6-HYDROXY-5-UNDECYL-1,3-BENZOTHIAZOLE-4,7-DIONE FORMUL UHD C18 H25 N1 O3 S1 RESIDUE UHF 57 CONECT C 3 O CA CAY CONECT N 3 CA CAT HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CAA 4 CAM HAA HAAA HAAB CONECT CAB 4 CAV HAB HABA HABB CONECT OAE 1 CAI CONECT OAF 1 CAT CONECT OAH 2 NBA HOAH CONECT CAI 3 OAE NBA HAI CONECT CAJ 3 CAK CAV HAJ CONECT CAK 3 CAJ CAW HAK CONECT CAL 3 NAQ CAV HAL CONECT CAM 4 CAA CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAY HAO HAOA CONECT CAP 4 CAY NBA HAP HAPA CONECT NAQ 2 CAL CAW CONECT NAR 3 CAT CAW HNAR CONECT CAT 3 N OAF NAR CONECT CAV 3 CAB CAJ CAL CONECT CAW 3 CAK NAQ NAR CONECT CAY 4 C CAO CAP HAY CONECT NBA 3 OAH CAI CAP CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAR 1 NAR CONECT HAY 1 CAY CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET UHF 57 HETNAM UHF N-((2R,4S)-2-butyl-5-methyl-4-(3-(5-methylpyridin-2-yl) HETNAM 2 UHF ureido)-3-oxohexyl)-N-hydroxyformamide FORMUL UHF C19 H30 N4 O4 RESIDUE UHX 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAB CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAO CONECT C5 3 C4 C6 CAX CONECT C6 3 N1 C5 NAC CONECT CAA 4 OAP HAA HAAA HAAB CONECT NAB 3 C2 HNAB HNAA CONECT NAC 3 C6 HNAC HNAD CONECT FAD 1 CAQ CONECT CAE 3 CAI CAQ HAE CONECT CAF 3 CAJ CAQ HAF CONECT CAG 3 CAK CAT HAG CONECT CAH 3 CAL CAT HAH CONECT CAI 3 CAE CAU HAI CONECT CAJ 3 CAF CAU HAJ CONECT CAK 3 CAG CAV HAK CONECT CAL 3 CAH CAV HAL CONECT NAO 3 C4 CAW HNAO CONECT OAP 2 CAA CAT CONECT CAQ 3 FAD CAE CAF CONECT CAT 3 CAG CAH OAP CONECT CAU 3 CAI CAJ CAW CONECT CAV 3 CAK CAL CAX CONECT CAW 3 NAO CAU CAX CONECT CAX 3 C5 CAV CAW CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HNAC 1 NAC CONECT HNAD 1 NAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAO 1 NAO END HET UHX 42 HETNAM UHX 6-(4-fluorophenyl)-5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d HETNAM 2 UHX ]pyrimidine-2,4-diamine FORMUL UHX C19 H16 F1 N5 O1 RESIDUE UI1 52 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21A H22 CONECT C3 3 C2 C4 C31 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C30 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C26 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 C20 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 N15 N19 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C14 C18 CONECT C20 3 C12 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 C26 CONECT C26 3 C10 C25 H26 CONECT C27 3 C22 N28 N29 CONECT N28 2 C27 H28 CONECT N29 3 C27 H291 H292 CONECT C30 3 C6 C31 H30 CONECT C31 3 C3 C30 H31 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H11 1 C11 CONECT H13 1 N13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 N28 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 END HET UI1 52 HETNAM UI1 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-4- HETNAM 2 UI1 (PYRIMIDIN-2-YLAMINO)-2-NAPHTHAMIDE FORMUL UI1 C23 H21 N7 O1 RESIDUE UI2 33 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 N17 CONECT C6 3 C1 C5 H6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C28 CONECT C13 3 C4 C12 H13 CONECT N17 3 C5 C18 H17 CONECT C18 3 N17 N19 N23 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N23 H22 CONECT N23 2 C18 C22 CONECT C28 3 C12 N29 N30 CONECT N29 2 C28 H29 CONECT N30 3 C28 H301 H302 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H17 1 N17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H29 1 N29 CONECT H301 1 N30 CONECT H302 1 N30 END HET UI2 33 HETNAM UI2 8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE FORMUL UI2 C15 H13 N5 RESIDUE UI3 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 C24 CONECT C6 3 C1 C5 O19 CONECT C9 3 C3 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 C4 C11 H12 CONECT C16 3 C11 N17 N18 CONECT N17 2 C16 H17 CONECT N18 3 C16 H181 H182 CONECT O19 2 C6 C20 CONECT C20 4 O19 H201 H202 H203 CONECT C24 3 C5 C25 C28 CONECT C25 3 C24 N26 H25 CONECT N26 3 C25 N27 S34 CONECT N27 2 N26 C28 CONECT C28 3 C24 N27 H28 CONECT S34 4 N26 O35 O36 C37 CONECT O35 1 S34 CONECT O36 1 S34 CONECT C37 4 S34 H371 H372 H373 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H17 1 N17 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET UI3 40 HETNAM UI3 7-METHOXY-8-[1-(METHYLSULFONYL)-1H-PYRAZOL-4-YL]NAPHTHA HETNAM 2 UI3 LENE-2-CARBOXIMIDAMIDE FORMUL UI3 C16 H16 N4 O3 S1 RESIDUE UIB 65 CONECT N1 3 C3 HN11 HN12 CONECT C3 3 N1 N2 C4 CONECT N2 2 C3 HN2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C10 C8 CONECT C10 4 C7 C22 N11 H10 CONECT C22 4 C10 C16 C20 H22 CONECT C16 4 C22 C15 C17 H16 CONECT C15 4 C16 C13 C14 N11 CONECT C13 4 C15 H131 H132 H133 CONECT C14 4 C15 H141 H142 H143 CONECT N11 3 C10 C15 C12 CONECT C12 4 N11 H121 H122 H123 CONECT C17 4 C16 N19 C18 H17 CONECT N19 3 C17 C23 C20 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C26 O29 CONECT C26 3 C30 C25 O27 CONECT C25 3 C24 C26 H25 CONECT O27 2 C26 C28 CONECT C28 4 O27 O29 H281 H282 CONECT O29 2 C30 C28 CONECT C20 3 C22 N19 O21 CONECT O21 1 C20 CONECT C18 4 C17 C41 H181 H182 CONECT C41 4 C18 H411 H412 H413 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H22 1 C22 CONECT H16 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H8 1 C8 CONECT H9 1 C9 END HET UIB 65 HETNAM UIB (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL) HETNAM 2 UIB -4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C] HETNAM 3 UIB PYRROL-1-YL}-BENZAMIDINE FORMUL UIB C26 H32 N4 O3 RESIDUE UIC 79 CONECT C11 4 C12 C16 O13 H11 CONECT C12 4 C11 C15 H121 H122 CONECT O1 2 C14 C1 CONECT C14 4 O1 C2 H141 H142 CONECT C15 4 C12 C2 C1 H15 CONECT C16 4 C11 C1 H161 H162 CONECT C2 4 C14 C15 H21 H22A CONECT C1 4 O1 C15 C16 H1 CONECT O13 2 C11 C21 CONECT C21 3 O13 O21 N21 CONECT C22 4 C23 N21 C31 H22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O21 1 C21 CONECT N21 3 C21 C22 HN21 CONECT C31 4 C22 C32 O31 H31 CONECT C32 4 C31 N31 H321 H322 CONECT C33 4 C34 N31 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT O31 2 C31 HO31 CONECT O32 1 S31 CONECT O33 1 S31 CONECT N31 3 C32 C33 S31 CONECT S31 4 O32 O33 N31 C41 CONECT C41 3 S31 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C3 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT C3 4 C44 O2 H31A H32 CONECT O2 2 C3 HO2 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H1 1 C1 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HN21 1 N21 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT HO31 1 O31 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 END HET UIC 79 HETNAM UIC (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL {(1S, HETNAM 2 UIC 2R)-1-BENZYL-2-HYDROXY-3-[{[4-(HYDROXYMETHYL)PHENYL]SUL HETNAM 3 UIC FONYL}(ISOBUTYL)AMINO]PROPYL}CARBAMATE FORMUL UIC C29 H40 N2 O7 S1 RESIDUE UIH 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAA CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAO CONECT C5 3 C4 C6 CAV CONECT C6 3 N1 C5 NAB CONECT NAA 3 C2 HNAA HNAB CONECT NAB 3 C6 HNAC HNAD CONECT BR 1 CAP CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAI HAE CONECT CAF 3 CAD CAJ HAF CONECT CAG 3 CAK CAP HAG CONECT CAH 3 CAL CAP HAH CONECT CAI 3 CAE CAT HAI CONECT CAJ 3 CAF CAT HAJ CONECT CAK 3 CAG CAS HAK CONECT CAL 3 CAH CAS HAL CONECT NAO 3 C4 CAU HNAO CONECT CAP 3 BR CAG CAH CONECT CAS 3 CAK CAL CAU CONECT CAT 3 CAI CAJ CAV CONECT CAU 3 NAO CAS CAV CONECT CAV 3 C5 CAT CAU CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAB CONECT HNAD 1 NAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAO 1 NAO END HET UIH 38 HETNAM UIH 6-(4-bromophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine- HETNAM 2 UIH 2,4-diamine FORMUL UIH C18 H14 Br1 N5 RESIDUE UIN 47 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT CA4 3 OA3 CA5 CD1 CONECT CA5 3 CA4 CA6 CD6 CONECT CA6 3 CA CA5 OA6 CONECT OA6 2 CA6 HO6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 HG21 HG22 CONECT CG3 4 CG2 HG31 HG32 HG33 CONECT CD1 4 CA4 CD2 HD11 HD12 CONECT CD2 4 CD1 CD3 HD21 HD22 CONECT CD3 4 CD2 CD4 HD31 HD32 CONECT CD4 4 CD3 CD5 HD41 HD42 CONECT CD5 4 CD4 CD6 HD51 HD52 CONECT CD6 4 CA5 CD5 HD61 HD62 CONECT HO6 1 OA6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 END HET UIN 47 HETNAM UIN 5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCL HETNAM 2 UIN OOCTA[B]PYRAN-2-ONE FORMUL UIN C20 H24 O3 RESIDUE UIP 63 CONECT N1 2 C3 HN1 CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 HN21 HN22 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C17 4 C16 N19 C18 H17 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 O27 H281 H282 CONECT O27 2 C28 C26 CONECT C26 3 C30 O27 C25 CONECT C25 3 C24 C26 H25 CONECT C18 4 C17 C42 H181 H182 CONECT C42 4 C18 H421 H422 H423 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H25 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET UIP 63 HETNAM UIP (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1- HETNAM 2 UIP ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BE HETNAM 3 UIP NZAMIDINE FORMUL UIP C26 H30 N4 O3 RESIDUE UIQ 66 CONECT N1 2 C3 HN1 CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 HN21 HN22 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 C10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C17 4 C16 N19 C18 H17 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 O27 H281 H282 CONECT O27 2 C28 C26 CONECT C26 3 C30 O27 C25 CONECT C25 3 C24 C26 H25 CONECT C18 4 C17 C41 C42 H18 CONECT C41 4 C18 H411 H412 H413 CONECT C42 4 C18 H421 H422 H423 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET UIQ 66 HETNAM UIQ (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1- HETNAM 2 UIQ ISOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL HETNAM 3 UIQ )-BENZAMIDINE FORMUL UIQ C27 H32 N4 O3 RESIDUE UIR 64 CONECT N1 3 C3 HN11 HN12 CONECT C3 3 N1 C4 N2 CONECT C4 3 C3 C9 C5 CONECT C9 3 C4 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C10 C6 CONECT C10 4 C7 N11 C22 H10 CONECT N11 3 C10 C12 C15 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 N11 C14 C16 H15 CONECT C16 4 C15 C17 C22 H16 CONECT C18 4 C17 C42 C41 H18 CONECT C17 4 C16 C18 N19 H17 CONECT C42 4 C18 C41 H421 H422 CONECT C41 4 C18 C42 H411 H412 CONECT N19 3 C17 C20 C23 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 4 C10 C16 C20 H22 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C25 C32 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 O27 C30 CONECT O27 2 C26 C28 CONECT C28 4 O27 O29 H281 H282 CONECT O29 2 C28 C30 CONECT C30 3 C26 O29 C31 CONECT C31 3 C30 C32 H31 CONECT C32 3 C24 C31 H32 CONECT C6 3 C7 C5 H6 CONECT C5 3 C4 C6 H5 CONECT N2 2 C3 HN2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN2 1 N2 END HET UIR 64 HETNAM UIR (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-CYCLOP HETNAM 2 UIR ROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BE HETNAM 3 UIR NZAMIDINE FORMUL UIR C27 H30 N4 O3 RESIDUE UIZ 70 CONECT N1 2 C3 HN1 CONECT C3 3 N1 N2 C4 CONECT N2 3 C3 HN21 HN22 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C10 C8 CONECT C10 4 C7 C22 N11 H10 CONECT C22 4 C10 C20 C16 H22 CONECT C20 3 C22 O21 N19 CONECT O21 1 C20 CONECT N19 3 C20 C23 C17 CONECT C23 4 N19 C24 H231 H232 CONECT C24 3 C23 C32 C25 CONECT C32 3 C24 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 O29 C26 CONECT O29 2 C30 C28 CONECT C28 4 O29 O27 H281 H282 CONECT O27 2 C28 C26 CONECT C26 3 C30 O27 C25 CONECT C25 3 C24 C26 H25 CONECT C17 4 N19 C16 C1 H17 CONECT C16 4 C22 C17 C15 H16 CONECT C15 4 C16 C14 N11 H15 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 N11 H121 H122 CONECT N11 3 C10 C15 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C1 4 C17 C2 H11A H12 CONECT C2 3 C1 C11 C27 CONECT C11 3 C2 C18 H11 CONECT C18 3 C11 C19 H18 CONECT C19 3 C18 C21 H19 CONECT C21 3 C19 C27 H21 CONECT C27 3 C2 C21 H27 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H25 1 C25 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H27 1 C27 END HET UIZ 70 HETNAM UIZ (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL)-1 HETNAM 2 UIZ -BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL-B HETNAM 3 UIZ ENZAMIDINE FORMUL UIZ C31 H32 N4 O3 RESIDUE UJ6 36 CONECT O1 1 C2 CONECT C2 3 O1 C3 N19 CONECT C3 4 C2 C4 C17 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C13 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 O9 C12 CONECT O9 2 C8 C10 CONECT C10 4 O9 O11 H10 H10A CONECT O11 2 C10 C12 CONECT C12 3 C8 O11 C13 CONECT C13 3 C5 C12 C14 CONECT C14 3 C13 O15 O16 CONECT O15 2 C14 HO15 CONECT O16 1 C14 CONECT C17 3 C3 C18 C23 CONECT C18 3 C17 N19 C20 CONECT N19 3 C2 C18 HN19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C17 C22 H23 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO15 1 O15 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET UJ6 36 HETNAM UJ6 5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-be HETNAM 2 UJ6 nzodioxole-4-carboxylic acid FORMUL UJ6 C17 H13 N1 O5 RESIDUE UJB 52 CONECT C1 4 N4 C11 C18 H1 CONECT C2 3 N3 N4 N5 CONECT N3 3 C2 C6 C7 CONECT N4 3 C1 C2 C28 CONECT N5 2 C2 C8 CONECT C6 3 N3 C9 O10 CONECT C7 4 N3 C11 H71C H72C CONECT C8 3 N5 C9 N17 CONECT C9 3 C6 C8 H9 CONECT O10 1 C6 CONECT C11 4 C1 C7 H111 H112 CONECT C12 4 C13 N17 C29 H12 CONECT C13 4 C12 O14 H131 H132 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 N17 C30 H16 CONECT N17 3 C8 C12 C16 CONECT C18 4 C1 F19 F20 F21 CONECT F19 1 C18 CONECT F20 1 C18 CONECT F21 1 C18 CONECT S22 2 C23 C26 CONECT C23 3 S22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 S22 C25 CL CONECT CL 1 C26 CONECT C28 4 N4 C23 H281 H282 CONECT C29 4 C12 H291 H292 H293 CONECT C30 4 C16 H301 H302 H303 CONECT H1 1 C1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H24 1 C24 CONECT H25 1 C25 END HET UJB 52 HETNAM UJB (2S)-1-[(5-chloro-2-thienyl)methyl]-8-[(3R,5R)-3,5-dime HETNAM 2 UJB thylmorpholin-4-yl]-2-(trifluoromethyl)-3,4-dihydro-2H- HETNAM 3 UJB pyrimido[1,2-a]pyrimidin-6-one FORMUL UJB C19 H22 Cl1 F3 N4 O2 S1 RESIDUE UKA 104 CONECT C1 4 C2 O3 C4 H1 CONECT N1 3 C4 C8 C10 CONECT O1 2 C3 C4 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 C5 C6 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 O1 C2 C5 H3 CONECT N3 2 C8 C9 CONECT O3 2 C1 HO3 CONECT C4 4 C1 N1 O1 H4 CONECT N4 2 C11 C12 CONECT O4 1 C5 CONECT C5 3 N2 C3 O4 CONECT N5 2 C10 C12 CONECT O5 1 C27 CONECT C6 4 N2 C7 H6 H6A CONECT N6 3 C11 C13 HN6 CONECT O6 1 C30 CONECT C7 4 C6 H7 H7A H7B CONECT N7 3 C27 C28 HN7 CONECT C8 3 N1 N3 H8 CONECT N8 3 C29 C30 HN8 CONECT C9 3 N3 C10 C11 CONECT N9 3 C30 C31 HN9 CONECT C10 3 N1 N5 C9 CONECT N10 3 C33 C34 C40 CONECT C11 3 N4 N6 C9 CONECT N11 2 C39 C40 CONECT C12 3 N4 N5 C27 CONECT C13 4 N6 C14 H13 H13A CONECT C14 4 C13 C15 C16 H14 CONECT C15 3 C14 C17 C21 CONECT C16 3 C14 C22 C26 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C15 C20 H21 CONECT C22 3 C16 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C16 C25 H26 CONECT C27 3 O5 N7 C12 CONECT C28 4 N7 C29 H28 H28A CONECT C29 4 N8 C28 H29 H29A CONECT C30 3 O6 N8 N9 CONECT C31 4 N9 C32 C35 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 N10 C32 H33 H33A CONECT C34 4 N10 C35 H34 H34A CONECT C35 4 C31 C34 H35 H35A CONECT C36 3 C37 C40 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 N11 C38 H39 CONECT C40 3 N10 N11 C36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT HN8 1 N8 CONECT HN9 1 N9 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 END HET UKA 104 HETNAM UKA 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcar HETNAM 2 UKA bamoyl)-3,4-dihydroxy-oxolan-2-yl]-N-[2-[(1-pyridin-2-y HETNAM 3 UKA lpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxami HETNAM 4 UKA de FORMUL UKA C40 H47 N11 O6 RESIDUE UKC 40 CONECT C1 3 O C2 N CONECT O 2 C1 C CONECT C 4 O H1 H2A H3A CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N1 C14 CONECT N1 3 C4 C5 C8 CONECT C5 3 N1 C6 C7 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C5 N4 H7 CONECT N4 2 C7 C8 CONECT C8 3 N1 N4 C9 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N2 H12 CONECT N2 2 C12 C13 CONECT C13 3 C9 N2 N3 CONECT N3 3 C13 C14 C15 CONECT C14 3 C4 N3 N CONECT N 2 C1 C14 CONECT C15 4 N3 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H1 1 C CONECT H2A 1 C CONECT H3A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET UKC 40 HETNAM UKC 8-ETHYL-6-METHOXY-3-METHYL-8H-1,3A,7,8,9-PENTAAZA-DIBEN HETNAM 2 UKC ZO[E,H]AZULENE FORMUL UKC C17 H17 N5 O1 RESIDUE UKP 91 CONECT N 3 CA S HN1 CONECT CA 4 N CB C HA1 CONECT CX 3 CE1 NX1 NX2 CONECT O 1 C CONECT CB 4 CA CG1 HCB1 HCB2 CONECT CG1 3 CB CD1 CD2 CONECT CD1 3 CG1 CE1 HD11 CONECT CE1 3 CX CD1 CZ CONECT CZ 3 CE1 CE2 HZ1 CONECT CE2 3 CZ CD2 HE21 CONECT CD2 3 CG1 CE2 HD21 CONECT NX1 3 CX HX11 HX12 CONECT NX2 2 CX HX21 CONECT C 3 CA O N1 CONECT C6 3 C7 C11 S CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H81 CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 C11 H101 CONECT C11 3 C6 C10 C15 CONECT C12 4 C7 C13 C14 H121 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 C11 C16 C17 H151 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C15 H171 H172 H173 CONECT C18 4 C9 C19 C20 H181 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT S 4 N C6 OS1 OS2 CONECT OS1 1 S CONECT OS2 1 S CONECT N1 3 C C1 C5 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 N2 H21 H22 CONECT N2 3 C2 C4 C21 CONECT C4 4 N2 C5 H41 H42 CONECT C5 4 N1 C4 H51 H52 CONECT C21 3 N2 O1 C22 CONECT O1 1 C21 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 H241 H242 CONECT HN1 1 N CONECT HA1 1 CA CONECT HCB1 1 CB CONECT HCB2 1 CB CONECT HD11 1 CD1 CONECT HZ1 1 CZ CONECT HE21 1 CE2 CONECT HD21 1 CD2 CONECT HX11 1 NX1 CONECT HX12 1 NX1 CONECT HX21 1 NX2 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 END HET UKP 91 HETSYN UKP [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLA HETSYN 2 UKP LANINE]]-PIPERAZINE-N'-BETA-ALANINE HETNAM UKP [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLA HETNAM 2 UKP LANINYL]]-N'-BETA-ALANINYL-PIPERAZINE FORMUL UKP C32 H48 N6 O4 S1 RESIDUE UKW 31 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 2 C02 O04 CONECT O04 1 N03 CONECT C05 4 C02 N06 C25 H05 CONECT N06 3 C05 C07 HN06 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT C15 2 C12 C16 CONECT C16 2 C15 H16 CONECT C25 4 C05 C26 O27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT O27 2 C25 HO27 CONECT H05 1 C05 CONECT HN06 1 N06 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO27 1 O27 END HET UKW 31 HETNAM UKW 4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]b HETNAM 2 UKW enzamide FORMUL UKW C13 H12 N2 O4 RESIDUE ULA 129 CONECT O4 1 C7 CONECT C7 3 O4 C6 C8 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 H21 H22A CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C24 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C36 C10 H9 CONECT C36 4 C9 H361 H362 H363 CONECT C10 3 C9 C11 N1 CONECT C11 3 C10 O5 H11 CONECT O5 2 C11 C12 CONECT N1 2 C10 C12 CONECT C12 3 O5 N1 C13 CONECT C13 3 C12 C14 N2 CONECT C14 3 C13 O6 H14 CONECT O6 2 C14 C15 CONECT N2 2 C13 C15 CONECT C15 3 O6 N2 C16 CONECT C16 3 C15 N3 C17 CONECT N3 2 C16 C18 CONECT C17 3 C16 O7 H17 CONECT O7 2 C17 C18 CONECT C18 3 N3 O7 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 O8 C23 H22 CONECT O8 2 C22 C46 CONECT C46 4 O8 H461 H462 H463 CONECT C23 4 C22 C37 C24 H23 CONECT C37 4 C23 H371 H372 H373 CONECT C24 4 O2 C23 C25 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C26 C45 CONECT C45 4 O9 H451 H452 H453 CONECT C27 4 C26 C38 C28 H27 CONECT C38 4 C27 H381 H382 H383 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 O10 C31 CONECT O10 1 C30 CONECT C31 4 C30 C39 C32 H31 CONECT C39 4 C31 H391 H392 H393 CONECT C32 4 C31 C33 O11 H32 CONECT C33 4 C32 C40 C34 H33 CONECT C40 4 C33 H401 H402 H403 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 N4 H35 CONECT N4 3 C35 C42 C41 CONECT C42 4 N4 H421 H422 H423 CONECT C41 4 N4 O12 H411 H412 CONECT O12 2 C41 HO21 CONECT O11 2 C32 C43 CONECT C43 3 O11 O13 C44 CONECT O13 1 C43 CONECT C44 4 C43 H441 H442 H443 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H23 1 C23 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H27 1 C27 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 C31 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT HO21 1 O12 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 END HET ULA 129 HETNAM ULA ULAPUALIDE A FORMUL ULA C46 H66 N4 O13 RESIDUE ULF 37 CONECT F7' 1 C6' CONECT C6' 4 F7' C8' C2' H1 CONECT C8' 4 C6' C4' H2 H3 CONECT C2' 4 C6' C3' C1' H4 CONECT C3' 4 C2' O3' C4' H5 CONECT O3' 2 C3' H6 CONECT C1' 4 C2' O4' N1 H7 CONECT O4' 2 C1' C4' CONECT C4' 4 C8' C3' O4' C5' CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' P CONECT P 4 O5' OP2 OP1 OP3 CONECT OP2 2 P H11 CONECT OP1 1 P CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H12 CONECT C5 3 C6 C4 H13 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H14 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H1 1 C6' CONECT H2 1 C8' CONECT H3 1 C8' CONECT H4 1 C2' CONECT H5 1 C3' CONECT H6 1 O3' CONECT H7 1 C1' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H12 1 C6 CONECT H13 1 C5 CONECT H14 1 N3 CONECT OP3 2 P H10 CONECT H10 1 OP3 CONECT H11 1 OP2 END HET ULF 37 HETNAM ULF [(1R,3R,4R,5R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2 HETNAM 2 ULF H)-yl)-5-fluoro-7-hydroxy-2-oxabicyclo[2.2.1]hept-1-yl] HETNAM 3 ULF methyl dihydrogen phosphate FORMUL ULF C11 H14 F1 N2 O8 P1 RESIDUE ULI 122 CONECT CAA 4 CAB HAA HAAA HAAB CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CBM HAW HAWA CONECT CAX 4 CAY HAX HAXA C40 CONECT CAY 4 CAX CAZ HAY H79 CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD CBF HBE HBEA CONECT CBF 4 CBE CBG HBF HBFA CONECT CBG 4 CBF CBH HBG HBGA CONECT CBH 4 CBG CBI HBH HBHA CONECT CBI 4 CBH CBJ HBI HBIA CONECT CBJ 4 CBI CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CAW CBL HBM HBMA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT C40 4 CAX H80 H81 H82 CONECT H79 1 CAY CONECT H80 1 C40 CONECT H81 1 C40 CONECT H82 1 C40 END HET ULI 122 HETSYN ULI n-Tetracontane HETNAM ULI tetracontane FORMUL ULI C40 H82 RESIDUE ULP 89 CONECT P 4 OP1 OP2 OP3 OP4 CONECT N1 3 C2 C6 C1C CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C3 3 O3 C2'A C4'A CONECT N3 3 C2 C4 HN3 CONECT O3 2 C3 HO3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5C CONECT PB 4 O1B O2B O3A O3B CONECT O'P 2 C6' HO'P CONECT O'Q 1 C6' CONECT C1' 4 C2' O3B O5' H1' CONECT N1' 2 C2'A C6'A CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C1C 4 N1 C2C O4C H1C CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' C7' HN2' CONECT C2'A 3 C3 N1' C2A CONECT C2A 4 C2'A H2A H2AA H2AB CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C3' 4 C2' N3' C4' H3' CONECT N3' 2 C3' C4A CONECT O3A 2 PA PB CONECT O3B 2 PB C1' CONECT C3C 4 C2C O3C C4C H3C CONECT O3C 2 C3C HO3C CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4'A 3 C3 C4A C5'A CONECT C4A 3 N3' C4'A H4A CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1C C4C CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5'A 3 C4'A C5A C6'A CONECT C5A 4 C5'A OP4 H5A H5AA CONECT C5C 4 C4C O5C H5C H5CA CONECT O5C 2 PA C5C CONECT C6' 3 O'P O'Q C5' CONECT C6'A 3 N1' C5'A H6' CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8' H8'A H8'B CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO'P 1 O'P CONECT H1' 1 C1' CONECT HO1B 1 O1B CONECT H1C 1 C1C CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT HO2A 1 O2A CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H3' 1 C3' CONECT H3C 1 C3C CONECT HO3C 1 O3C CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4A 1 C4A CONECT H4C 1 C4C CONECT H5' 1 C5' CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H6' 1 C6'A CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HN3 1 N3 END HET ULP 89 HETNAM ULP (2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(R)-{[(S)-{[(2R,3S HETNAM 2 ULP ,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4 HETNAM 3 ULP -dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phospho HETNAM 4 ULP ryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1E)-{3- HETNAM 5 ULP hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}m HETNAM 6 ULP ethylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid HETNAM 7 ULP (non-preferred name) FORMUL ULP C25 H34 N5 O22 P3 RESIDUE UM0 49 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CBC HN2 CONECT CBC 3 N2 CBE OBD CONECT CBE 4 CBC HBE HBEA HBEB CONECT OBD 1 CBC CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 CBN CONECT CBN 4 O3 CBQ CBO HBN CONECT CBQ 4 CBN HBQ HBQA HBQB CONECT CBO 3 CBN OBP N CONECT OBP 1 CBO CONECT N 3 CBO CBA HN CONECT CBA 4 N CBB C HBA CONECT CBB 4 CBA HBB HBBA HBBB CONECT C 3 CBA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBEB 1 CBE CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HBN 1 CBN CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBQB 1 CBQ CONECT HN 1 N CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HOXT 1 OXT END HET UM0 49 HETNAM UM0 (2S)-2-[[(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihyd HETNAM 2 UM0 roxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]prop HETNAM 3 UM0 anoic acid FORMUL UM0 C14 H24 N2 O9 RESIDUE UM1 30 CONECT NCF 3 CCG HNCF HNCA CONECT CCG 4 NCF CCR HCG HCGA CONECT CCR 3 CCG OCS NCT CONECT OCS 1 CCR CONECT NCT 3 CCR CCU HNCT CONECT CCU 4 NCT CCV CCW HCU CONECT CCV 4 CCU HCV HCVA HCVB CONECT CCW 3 CCU OCX NCY CONECT OCX 1 CCW CONECT NCY 3 CCW CCZ HNCY CONECT CCZ 4 NCY CDA CDB HCZ CONECT CDA 4 CCZ HDA HDAA HDAB CONECT CDB 3 CCZ ODC ODB CONECT ODC 1 CDB CONECT ODB 2 CDB HODB CONECT HNCF 1 NCF CONECT HNCA 1 NCF CONECT HCG 1 CCG CONECT HCGA 1 CCG CONECT HNCT 1 NCT CONECT HCU 1 CCU CONECT HCV 1 CCV CONECT HCVA 1 CCV CONECT HCVB 1 CCV CONECT HNCY 1 NCY CONECT HCZ 1 CCZ CONECT HDA 1 CDA CONECT HDAA 1 CDA CONECT HDAB 1 CDA CONECT HODB 1 ODB END HET UM1 30 HETSYN UM1 glycyl-D-alanyl-D-alanine HETNAM UM1 (2R)-2-[[(2R)-2-(2-aminoethanoylamino)propanoyl]amino]p HETNAM 2 UM1 ropanoic acid FORMUL UM1 C8 H15 N3 O4 RESIDUE UM2 26 CONECT CCH 4 CCI HCH HCHA HCHB CONECT CCI 4 CCH CCJ HCI HCIA CONECT CCJ 4 CCI CCK HCJ HCJA CONECT CCK 4 CCJ NCL HCK HCKA CONECT NCL 3 CCK CCM HNCL CONECT CCM 3 NCL OCN CCO CONECT OCN 1 CCM CONECT CCO 4 CCM CCP NCQ HCO CONECT CCP 4 CCO HCP HCPA HCPB CONECT NCQ 3 CCO HNCQ HNCA CONECT HCH 1 CCH CONECT HCHA 1 CCH CONECT HCHB 1 CCH CONECT HCI 1 CCI CONECT HCIA 1 CCI CONECT HCJ 1 CCJ CONECT HCJA 1 CCJ CONECT HCK 1 CCK CONECT HCKA 1 CCK CONECT HNCL 1 NCL CONECT HCO 1 CCO CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HCPB 1 CCP CONECT HNCQ 1 NCQ CONECT HNCA 1 NCQ END HET UM2 26 HETSYN UM2 N-butyl-L-alaninamide HETNAM UM2 (2S)-2-amino-N-butyl-propanamide FORMUL UM2 C7 H16 N2 O1 RESIDUE UM3 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' P CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT P 4 O3' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET UM3 33 HETNAM UM3 2'-DEOXYURIDINE 3'-MONOPHOSPHATE FORMUL UM3 C9 H13 N2 O8 P1 RESIDUE UMA 85 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1B 4 N1 C2B O4B H1B CONECT C2B 4 C1B O2' C3B H2B CONECT O2' 2 C2B HO2' CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT O3B 2 C3B HO3' CONECT C5B 4 C4B O5B H5'1 H5'2 CONECT O5B 2 C5B PA CONECT PA 4 O5B O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1' CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O1' 2 PB C1' CONECT C1' 4 O1' C2' O5' H1' CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' C7' HN2 CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' C18 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4 CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O6' 2 C6' HO6 CONECT C18 4 O3' C19 C20 H18 CONECT C19 3 C18 O18 N4 CONECT O18 1 C19 CONECT C20 4 C18 H201 H202 H203 CONECT N4 3 C19 C21 HN4 CONECT C21 4 N4 C22 C23 H21 CONECT C22 3 C21 O19 O20 CONECT O19 1 C22 CONECT O20 2 C22 HO2 CONECT C23 4 C21 H231 H232 H233 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT HO2' 1 O2' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO3' 1 O3B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HN2 1 N2' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO4 1 O4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO6 1 O6' CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HN4 1 N4 CONECT H21 1 C21 CONECT HO2 1 O20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET UMA 85 HETNAM UMA URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE FORMUL UMA C23 H36 N4 O20 P2 RESIDUE UMC 35 CONECT P 4 O1P O2P O3P O5' CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N1 C5 H6 H6A CONECT C1' 4 N1 C2' O4' H1' CONECT O1P 2 P HO1P CONECT C2' 4 C1' C3' H2' H2'A CONECT O2P 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H2'A 1 C2' CONECT H5'A 1 C5' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN3 1 N3 CONECT H6A 1 C6 CONECT HO1P 1 O1P CONECT HO3P 1 O3P END HET UMC 35 HETNAM UMC 2'-deoxy-5'-uridylic acid FORMUL UMC C9 H15 N2 O8 P1 RESIDUE UMF 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P CONECT C2' 4 C3' F2' C1' H2' CONECT F2' 1 C2' CONECT C1' 4 N1 O4' C2' H1' CONECT O3P 2 P H3P CONECT P 4 O3' O3P O1P O2P CONECT O1P 2 P H1P CONECT O2P 1 P CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3P 1 O3P CONECT H1P 1 O1P END HET UMF 33 HETSYN UMF 1-(2-DEOXY-2-FLUORO-3-O-PHOSPHONO-BETA-L-RIBOFURANOSYL) HETSYN 2 UMF PYRIMIDINE-2,4(1H,3H)-DIONE HETNAM UMF 2'-FLUORO-2'-DEOXYURIDINE 3'-MONOPHOSPHATE FORMUL UMF C9 H12 F1 N2 O8 P1 RESIDUE UMG 102 CONECT O1 2 C6 C9 CONECT C2 3 C3 C1 H2 CONECT O2 1 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 H5 CONECT C6 3 O1 C5 C1 CONECT C7 3 C8 C9 H7 CONECT C8 3 C7 C1 C10 CONECT C1 3 C2 C6 C8 CONECT C9 3 O1 O2 C7 CONECT C10 4 C8 H101 H102 H103 CONECT O3 2 C4 C11 CONECT C11 4 O3 C12 O4 H11 CONECT C12 4 C11 C13 N1 H12 CONECT C13 4 C12 C14 O8 H13 CONECT C14 4 C13 C15 O7 H14 CONECT C15 4 C14 O4 C16 H15 CONECT O4 2 C11 C15 CONECT N1 3 C12 C17 HN1 CONECT C16 4 C15 O5 H161 H162 CONECT O5 2 C16 HO5 CONECT C17 3 N1 O6 C18 CONECT O6 1 C17 CONECT C18 4 C17 H181 H182 H183 CONECT O7 2 C14 C19 CONECT O8 2 C13 HO8 CONECT C19 4 O7 C20 O9 H19 CONECT C20 4 C19 C21 N2 H20 CONECT C21 4 C20 C22 O13 H21 CONECT C22 4 C21 C23 O10 H22 CONECT C23 4 C22 O9 C24 H23 CONECT O9 2 C19 C23 CONECT N2 3 C20 C25 HN2 CONECT O10 2 C22 C27 CONECT C24 4 C23 O11 H241 H242 CONECT O11 2 C24 HOB CONECT C25 3 N2 O12 C26 CONECT O12 1 C25 CONECT C26 4 C25 H261 H262 H263 CONECT O13 2 C21 HOD CONECT C27 4 O10 C28 O14 H27 CONECT C28 4 C27 C29 N3 H28 CONECT C29 4 C28 C30 O17 H29 CONECT C30 4 C29 C31 O15 H30 CONECT C31 4 C30 O14 C32 H31 CONECT O14 2 C27 C31 CONECT N3 3 C28 C33 HN3 CONECT O15 2 C30 HOF CONECT C32 4 C31 O16 H321 H322 CONECT O16 2 C32 HOG CONECT O17 2 C29 HOH CONECT C33 3 N3 O18 C34 CONECT O18 1 C33 CONECT C34 4 C33 H341 H342 H343 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN1 1 N1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO5 1 O5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO8 1 O8 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN2 1 N2 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HOB 1 O11 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HOD 1 O13 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT HN3 1 N3 CONECT HOF 1 O15 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HOG 1 O16 CONECT HOH 1 O17 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET UMG 102 HETSYN UMG METHYLUMBELLIFERYL CHITOTRIOSE HETNAM UMG METHYL-UMBELLIFERTL-N-ACETYL-CHITOTRIOSE FORMUL UMG C34 H47 N3 O18 RESIDUE UMK 28 CONECT BR 1 C8 CONECT C8 3 BR C7 C9 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C5 3 C6 C10 C CONECT C 4 C5 O C4 C1 CONECT O 2 C H CONECT C4 4 C C3 H41C H42C CONECT C3 4 C4 N H31C H32C CONECT N 3 C3 C2 HA CONECT C2 4 N C1 H21C H22C CONECT C1 4 C C2 H11C H12C CONECT H7 1 C7 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H 1 O CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT HA 1 N CONECT H21C 1 C2 CONECT H22C 1 C2 END HET UMK 28 HETNAM UMK 4-(4-BROMOPHENYL)PIPERIDIN-4-OL FORMUL UMK C11 H14 Br1 N1 O1 RESIDUE UML 122 CONECT N1 3 C2 C6 C1'A CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 HE CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1'A 4 N1 C2'A O4'A H1'A CONECT C2'A 4 C1'A O2' C3'A H2'A CONECT O2' 2 C2'A HD CONECT C3'A 4 C2'A C4'A O3'A H3'A CONECT C4'A 4 C3'A O4'A C5'A H4'A CONECT O4'A 2 C1'A C4'A CONECT O3'A 2 C3'A HC CONECT C5'A 4 C4'A O5'A H5'1 H5'2 CONECT O5'A 2 C5'A PA CONECT PA 4 O5'A O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1' CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' N2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 3 C8' O7' N2' CONECT C8' 4 C7' H8'1 H8'2 H8'3 CONECT C18 4 C19 C20 O3' H18 CONECT C19 3 C18 O18 N4 CONECT C20 4 C18 H201 H202 H203 CONECT O1' 2 PB C1' CONECT O3' 2 C3' C18 CONECT O4' 2 C4' HB CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT O7' 1 C7' CONECT O18 1 C19 CONECT N2' 3 C2' C7' HA CONECT N4 3 C19 C21 H4 CONECT C21 4 N4 C22 C23 H21 CONECT C22 3 C21 O19 N5 CONECT O19 1 C22 CONECT C23 4 C21 H231 H232 H233 CONECT N5 3 C22 C24 H5 CONECT C24 4 N5 C28 C25 H24 CONECT C28 3 C24 O23 O22 CONECT O23 1 C28 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 3 C26 O20 N30 CONECT O20 1 C27 CONECT O22 2 C28 H22 CONECT N30 3 C27 C32 H30 CONECT C32 4 N30 C31 C33 H32 CONECT C31 3 C32 O38 O37 CONECT O38 1 C31 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 N39 H361 H362 CONECT N39 3 C36 H391 H392 CONECT O37 2 C31 H37 CONECT H3 1 N3 CONECT HE 1 C5 CONECT H6 1 C6 CONECT H1'A 1 C1'A CONECT H2'A 1 C2'A CONECT HD 1 O2' CONECT H3'A 1 C3'A CONECT H4'A 1 C4'A CONECT HC 1 O3'A CONECT H5'1 1 C5'A CONECT H5'2 1 C5'A CONECT H2A 1 O2A CONECT H2B 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 N2' CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H3' 1 C3' CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6' 1 O6' CONECT HB 1 O4' CONECT H4 1 N4 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H5 1 N5 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H22 1 O22 CONECT H30 1 N30 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H391 1 N39 CONECT H392 1 N39 CONECT H37 1 O37 END HET UML 122 HETNAM UML Uridine 5'Diphospho N-acetyl muramoyl-L-Alanyl-D-Glutam HETNAM 2 UML yl-L-Lysine FORMUL UML C34 H55 N7 O24 P2 RESIDUE UMP 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET UMP 33 HETSYN UMP DUMP HETNAM UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE FORMUL UMP C9 H13 N2 O8 P1 RESIDUE UMQ 78 CONECT C2 4 O2 C1 C3 H21 CONECT C4 4 C5 O4 C3 H41 CONECT C5 4 C4 C6 O5 H51 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO21 CONECT O4 2 C4 HO41 CONECT C1 4 C2 O1 O5 H11 CONECT C3 4 C2 C4 O3 H31 CONECT O1 2 C1 C4' CONECT O3 2 C3 HO31 CONECT O5 2 C5 C1 CONECT O6 2 C6 HO61 CONECT C1' 4 C2' O1' O5' H1'1 CONECT C2' 4 C1' C3' O2' H2'1 CONECT C3' 4 C2' C4' O3' H3'1 CONECT C4' 4 O1 C3' C5' H4'1 CONECT C5' 4 C4' C6' O5' H5'1 CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O1' 2 C1' CA CONECT O3' 2 C3' HO3' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT O2' 2 C2' HO2' CONECT CA 4 O1' CB HA1 HA2 CONECT CB 4 CA CC HB1 HB2 CONECT CC 4 CB CD HC1 HC2 CONECT CD 4 CC CF HD1 HD2 CONECT CF 4 CD CG HF1 HF2 CONECT CG 4 CF CH HG1 HG2 CONECT CH 4 CG CI HH1 HH2 CONECT CI 4 CH CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CK HL1 HL2 HL3 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO21 1 O2 CONECT HO41 1 O4 CONECT H11 1 C1 CONECT H31 1 C3 CONECT HO31 1 O3 CONECT HO61 1 O6 CONECT H1'1 1 C1' CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H5'1 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO3' 1 O3' CONECT HO6' 1 O6' CONECT HO2' 1 O2' CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HC1 1 CC CONECT HC2 1 CC CONECT HD1 1 CD CONECT HD2 1 CD CONECT HF1 1 CF CONECT HF2 1 CF CONECT HG1 1 CG CONECT HG2 1 CG CONECT HH1 1 CH CONECT HH2 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL1 1 CL CONECT HL2 1 CL CONECT HL3 1 CL END HET UMQ 78 HETSYN UMQ UNDECYL-BETA-D-MALTOPYRANOSIDE HETNAM UMQ UNDECYL-MALTOSIDE FORMUL UMQ C23 H44 O11 RESIDUE UMS 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' SE2' C1' H2' CONECT SE2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT CA' 4 SE2' HA' HA'2 HA'3 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HA' 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET UMS 37 HETNAM UMS 2'-METHYLSELENYL-2'-DEOXYURIDINE-5'-PHOSPHATE FORMUL UMS C10 H15 N2 O8 P1 Se1 RESIDUE UMX 40 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' C6' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' C8' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 C2' C7' C8' H6' CONECT C7' 4 C6' H7' H7'A H7'B CONECT C8' 4 C4' C6' H8' H8'A CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 CONECT HN3 1 N3 END HET UMX 40 HETNAM UMX [(1R,3R,4R,5S,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2 HETNAM 2 UMX H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl] HETNAM 3 UMX methyl dihydrogen phosphate FORMUL UMX C12 H17 N2 O8 P1 RESIDUE UN1 22 CONECT C1' 3 O1' O2' C1 CONECT O1' 1 C1' CONECT O2' 2 C1' H2' CONECT O58 1 C3 CONECT C1 4 C1' C6 H1C1 H1C2 CONECT C3 3 O58 C4 O5' CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C1 C5 H6C1 H6C2 CONECT N4 3 C4 H4N1 H4N2 CONECT O5' 2 C3 H5' CONECT H2' 1 O2' CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5' 1 O5' END HET UN1 22 HETNAM UN1 2-AMINOHEXANEDIOIC ACID FORMUL UN1 C6 H11 N1 O4 RESIDUE UN2 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB OD1 OD2 HGC1 CONECT OD1 2 CG HD1 CONECT OD2 2 CG HDT CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HD1 1 OD1 CONECT HDT 1 OD2 CONECT HXT 1 OXT END HET UN2 18 HETNAM UN2 2-AMINO-4,4-DIHYDROXYBUTANOIC ACID FORMUL UN2 C4 H9 N1 O4 RESIDUE UN3 28 CONECT O3 2 S1 HO3 CONECT S1 4 O3 O1 O2 N3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N3 3 S1 C5 HN3 CONECT C5 3 N3 N2 C6 CONECT N2 3 C5 C4 N1 CONECT C4 4 N2 H41 H42 H43 CONECT N1 2 N2 C3 CONECT C6 3 C5 C3 H6 CONECT C3 3 N1 C6 C2 CONECT C2 3 C3 C7 C1 CONECT C7 3 C2 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C1 H10 CONECT C1 3 C2 C10 H1 CONECT HO3 1 O3 CONECT HN3 1 N3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H1 1 C1 END HET UN3 28 HETSYN UN3 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID HETNAM UN3 (2-METHYL-5-PHENYL-2H-PYRAZOL-3-YL)-SULFAMIC ACID FORMUL UN3 C10 H11 N3 O3 S1 RESIDUE UN4 30 CONECT C2 3 N3 N2 N1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C4' 4 C2' C60 N15 H4' CONECT C3' 4 C2' C14 H3'1 H3'2 CONECT C2' 4 C4' C3' H2'1 H2'2 CONECT N9 3 C4 C8 H9 CONECT N3 2 C2 C4 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 O6 CONECT O6 2 C6 C60 CONECT C60 4 C4' O6 H601 H602 CONECT C14 3 C3' O14 N15 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT O14 1 C14 CONECT N15 3 C4' C14 H15 CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H9 1 N9 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H8 1 C8 CONECT H15 1 N15 END HET UN4 30 HETNAM UN4 5-{[(2-AMINO-9H-PURIN-6-YL)OXY]METHYL}-2-PYRROLIDINONE FORMUL UN4 C10 H12 N6 O2 RESIDUE UN5 58 CONECT O8 1 C9 CONECT C9 3 O8 N4 C8 CONECT N4 3 C9 C20 HN4 CONECT C20 4 N4 H201 H202 H203 CONECT C8 4 C9 N2 C7 H8 CONECT N2 3 C8 C11 C10 CONECT C11 4 N2 C6 H111 H112 CONECT C6 3 C11 C2 C3 CONECT C2 3 C6 C5 H2 CONECT C5 3 C2 N1 C4 CONECT N1 3 C5 S1 HN1 CONECT S1 4 N1 O3 O2 O1 CONECT O3 2 S1 HO3 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C4 3 C5 C1 H4 CONECT C3 3 C6 C7 C1 CONECT C7 4 C8 C3 H71 H72 CONECT C1 3 C4 C3 H1 CONECT C10 3 N2 O4 C12 CONECT O4 1 C10 CONECT C12 4 C10 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C16 C17 CONECT C16 3 C14 C19 H16 CONECT C19 3 C16 C15 H19 CONECT C15 3 C19 C18 H15 CONECT C18 3 C15 C17 N3 CONECT C17 3 C14 C18 H17 CONECT N3 3 C18 S2 HN3 CONECT S2 4 N3 O5 O6 O7 CONECT O5 2 S2 HO5 CONECT O6 1 S2 CONECT O7 1 S2 CONECT HN4 1 N4 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HN3 1 N3 CONECT HO5 1 O5 END HET UN5 58 HETNAM UN5 {3(S)-METHYLCARBAMOYL-2-[3-(3-SULFOAMINO-PHENYL)-PROPIO HETNAM 2 UN5 NYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-7-YL}-SULFAMIC ACID FORMUL UN5 C20 H24 N4 O8 S2 RESIDUE UN6 47 CONECT O7 2 S1 HO7 CONECT S1 4 O7 O5 O6 N1 CONECT O5 1 S1 CONECT O6 1 S1 CONECT N1 3 S1 C5 HN1 CONECT C5 3 N1 C4 C2 CONECT C4 3 C5 C1 H4 CONECT C1 3 C4 C3 H1 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C3 C7 CONECT C3 3 C1 C6 H3 CONECT C7 4 C6 N2 H71 H72 CONECT N2 3 C7 C8 HN2 CONECT C8 3 N2 O1 C9 CONECT O1 1 C8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C14 C13 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 N3 C12 CONECT N3 3 C15 S2 HN3 CONECT S2 4 N3 O4 O3 O2 CONECT O4 2 S2 HO4 CONECT O3 1 S2 CONECT O2 1 S2 CONECT C12 3 C15 C16 H12 CONECT C16 3 C12 C13 H16 CONECT C13 3 C11 C16 H13 CONECT HO7 1 O7 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 END HET UN6 47 HETNAM UN6 (3-{[3-(3-SULFOAMINO-PHENYL)-PROPIONYLAMINO]-METHYL}-PH HETNAM 2 UN6 ENYL)-SULFAMIC ACID FORMUL UN6 C16 H19 N3 O7 S2 RESIDUE UN7 55 CONECT O53 2 S33 H53 CONECT S33 4 O53 O51 O52 N9 CONECT O51 1 S33 CONECT O52 1 S33 CONECT N9 3 S33 C5 HN9 CONECT C5 3 N9 C4 C2 CONECT C4 3 C5 C1 H4 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C3 C19 CONECT C3 3 C6 C7 C1 CONECT C7 4 C3 C13 H71 H72 CONECT C1 3 C4 C3 H1 CONECT C19 4 C6 N15 H191 H192 CONECT N15 3 C19 C13 C20 CONECT C13 4 C7 N15 C16 H13 CONECT C16 3 C13 N27 O26 CONECT N27 3 C16 C28 H27 CONECT C28 4 N27 H281 H282 H283 CONECT O26 1 C16 CONECT C20 3 N15 O21 C22 CONECT O21 1 C20 CONECT C22 4 C20 C25 H221 H222 CONECT C25 4 C22 C35 H251 H252 CONECT C35 3 C25 C39 C40 CONECT C39 3 C35 C42 H39 CONECT C42 3 C39 C46 C38 CONECT C46 3 C42 O49 O48 CONECT O49 2 C46 H49 CONECT O48 1 C46 CONECT C38 3 C42 C41 H38 CONECT C41 3 C38 C40 H41 CONECT C40 3 C35 C41 H40 CONECT H53 1 O53 CONECT HN9 1 N9 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H1 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H13 1 C13 CONECT H27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H39 1 C39 CONECT H49 1 O49 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H40 1 C40 END HET UN7 55 HETNAM UN7 3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H HETNAM 2 UN7 -ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID FORMUL UN7 C21 H23 N3 O7 S1 RESIDUE UN8 68 CONECT O2 1 S1 CONECT S1 4 O2 O1 C1 N4 CONECT O1 1 S1 CONECT C1 3 S1 C2 N7 CONECT C2 3 C1 N5 H2 CONECT N5 3 C2 C4 C3 CONECT C4 4 N5 H41 H42 H43 CONECT C3 3 N5 N7 H3 CONECT N7 2 C1 C3 CONECT N4 3 S1 C8 HN4 CONECT C8 3 N4 C9 C7 CONECT C9 3 C8 C30 H9 CONECT C30 3 C9 C5 H30 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C30 C6 C16 CONECT C16 4 C5 C14 H161 H162 CONECT C14 3 C16 N15 N13 CONECT N15 3 C14 C55 HN15 CONECT C55 3 N15 C56 C54 CONECT C56 3 C55 O57 N51 CONECT O57 1 C56 CONECT C54 3 C55 N13 N53 CONECT N13 2 C14 C54 CONECT N53 3 C54 C59 C52 CONECT C59 4 N53 C10 H591 H592 CONECT C10 4 C59 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT C52 3 N53 O58 N51 CONECT O58 1 C52 CONECT N51 3 C56 C52 C17 CONECT C17 4 N51 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 F24 C20 CONECT F24 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H30 1 C30 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN15 1 N15 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET UN8 68 HETNAM UN8 N-(4-{[3-BUTYL-1-(2-FLUOROBENZYL)-2,6-DIOXO-2,3,6,7-TET HETNAM 2 UN8 RAHYDRO-1H-PURIN-8-YL]METHYL}PHENYL)-1-METHYL-1H-IMIDAZ HETNAM 3 UN8 OLE-4-SULFONAMIDE FORMUL UN8 C27 H28 F1 N7 O4 S1 RESIDUE UN9 28 CONECT O18 1 C16 CONECT C16 3 O18 O17 C15 CONECT O17 2 C16 HO17 CONECT C15 4 C16 N14 H151 H152 CONECT N14 3 C15 C12 HN14 CONECT C12 3 N14 O13 C9 CONECT O13 1 C12 CONECT C9 3 C12 N8 C10 CONECT N8 2 C9 C7 CONECT C7 3 N8 CL1 C2 CONECT CL1 1 C7 CONECT C2 3 C7 C3 C1 CONECT C10 3 C9 O19 C3 CONECT O19 2 C10 HO19 CONECT C3 3 C2 C10 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT HO17 1 O17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN14 1 N14 CONECT HO19 1 O19 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 END HET UN9 28 HETNAM UN9 N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE FORMUL UN9 C12 H9 Cl1 N2 O4 RESIDUE UNA 34 CONECT C11 4 C10 H113 H112 H111 CONECT C10 4 C11 C9 H102 H101 CONECT C9 4 C10 C8 H92 H91 CONECT C8 4 C9 C7 H82 H81 CONECT C7 4 C8 C6 H72 H71 CONECT C6 4 C7 C5 H62 H61 CONECT C5 4 C6 C4 H52 H51 CONECT C4 4 C5 C3 H42 H41 CONECT C3 4 C4 C2 H32 H31 CONECT C2 4 C3 C1 H22 H21 CONECT C1 3 C2 O1 H1 CONECT O1 1 C1 CONECT H113 1 C11 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H102 1 C10 CONECT H101 1 C10 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H1 1 C1 END HET UNA 34 HETNAM UNA UNDECANAL FORMUL UNA C11 H22 O1 RESIDUE UNB 62 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 S5 C6 CONECT C3 3 C1 C7 C8 CONECT C4 3 C1 C9 H4 CONECT S5 4 C2 N10 O11 O12 CONECT C6 3 C2 C13 H6 CONECT C7 3 C3 C13 H7 CONECT C8 3 C3 C14 H8 CONECT C9 3 C4 C14 H9 CONECT N10 3 S5 C15 H10 CONECT O11 1 S5 CONECT O12 1 S5 CONECT C13 3 C6 C7 H13 CONECT C14 3 C8 C9 H14 CONECT C15 3 N10 C16 C17 CONECT C16 3 C15 C18 O19 CONECT C17 3 C15 C20 H17 CONECT C18 3 C16 C21 C22 CONECT O19 2 C16 H19 CONECT C20 3 C17 C21 H20 CONECT C21 3 C18 C20 C23 CONECT C22 4 C18 C24 H221 H222 CONECT C23 4 C21 H231 H232 H233 CONECT C24 3 C22 N25 O26 CONECT N25 3 C24 C27 H25 CONECT O26 1 C24 CONECT C27 4 N25 C28 H271 H272 CONECT C28 3 C27 C29 C30 CONECT C29 3 C28 C31 H29 CONECT C30 3 C28 C32 H30 CONECT C31 3 C29 C33 H31 CONECT C32 3 C30 C33 H32 CONECT C33 3 C31 C32 C34 CONECT C34 3 C33 N35 N36 CONECT N35 3 C34 H351 H352 CONECT N36 2 C34 H36 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H19 1 O19 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H25 1 N25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H351 1 N35 CONECT H352 1 N35 CONECT H36 1 N36 END HET UNB 62 HETNAM UNB N-(4-CARBAMIMIDOYL-BENZYL)-2-[2-HYDROXY-6-METHYL-3-(NAP HETNAM 2 UNB HTHALENE-1-SULFONYLAMINO)-PHENYL]-ACETAMIDE FORMUL UNB C27 H26 N4 O4 S1 RESIDUE UNC 16 CONECT OD2 1 N4 CONECT N4 3 OD2 OD1 C4 CONECT OD1 1 N4 CONECT C4 3 N4 N3 C5 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 HN51 HN52 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C2 C6 HN1 CONECT HN3 1 N3 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN1 1 N1 END HET UNC 16 HETSYN UNC 5-AMINO 6-NITRO URACIL HETNAM UNC 5-AMINO-6-NITROPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL UNC C4 H4 N4 O4 RESIDUE UND 35 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET UND 35 HETSYN UND LIPID FRAGMENT HETNAM UND UNDECANE FORMUL UND C11 H24 RESIDUE UNE 22 CONECT O01 2 C02 C05 CONECT C02 3 O01 C03 C13 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C09 CONECT C05 3 O01 C04 C06 CONECT C06 3 C05 C07 O11 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 BR10 CONECT C09 3 C04 C08 H09 CONECT BR10 1 C08 CONECT O11 2 C06 C12 CONECT C12 4 O11 H12 H12A H12B CONECT C13 3 C02 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 HO15 CONECT H03 1 C03 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HO15 1 O15 END HET UNE 22 HETNAM UNE 5-bromo-7-methoxy-1-benzofuran-2-carboxylic acid FORMUL UNE C10 H7 Br1 O4 RESIDUE UNF 40 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H41C CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O6 OAN CONECT O1 2 C1 C4' CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O5 2 C1 C5 CONECT O6 1 C6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 3 C5' O6' OAC CONECT O1' 2 C1' HC CONECT O2' 2 C2' HD CONECT O3' 2 C3' HE CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT OAC 1 C6' CONECT OAN 2 C6 HAN CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H41C 1 C4 CONECT HB 1 O3 CONECT HAN 1 OAN CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HC 1 O1' CONECT H3' 1 C3' CONECT HD 1 O2' CONECT HE 1 O3' CONECT H5' 1 C5' CONECT H6' 1 O6' END HET UNF 40 HETNAM UNF 4-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-beta- HETNAM 2 UNF D-galactopyranuronic acid FORMUL UNF C12 H16 O12 RESIDUE UNG 40 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H4C1 CONECT C5 3 C4 C6 O5 CONECT C6 3 C5 O6 OAN CONECT O1 2 C1 C4' CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O5 2 C1 C5 CONECT O6 1 C6 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 O1 C3' C5' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 3 C5' O6' OAC CONECT O1' 2 C1' HC CONECT O2' 2 C2' HD CONECT O3' 2 C3' HE CONECT O5' 2 C1' C5' CONECT O6' 1 C6' CONECT OAC 2 C6' HAC CONECT OAN 2 C6 HAN CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4C1 1 C4 CONECT HB 1 O3 CONECT HAN 1 OAN CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HC 1 O1' CONECT H3' 1 C3' CONECT HD 1 O2' CONECT HE 1 O3' CONECT H5' 1 C5' CONECT HAC 1 OAC END HET UNG 40 HETNAM UNG 4-O-(4-DEOXY-BETA-L-THREO-HEX-4-ENOPYRANURONOSYL)-ALPHA HETNAM 2 UNG -D-GALACTOPYRANURONIC ACID FORMUL UNG C12 H16 O12 RESIDUE UNH 103 CONECT C1 3 O2 O3 N8 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 H41 H42A CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT N8 3 C1 C9 HN8 CONECT C9 4 N8 C10 C16 H9 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C10 C14 H151 H152 CONECT C16 3 C9 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C20 C24 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 H221 H222 H223 CONECT C23 4 C21 H231 H232 H233 CONECT C24 3 C19 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 H26 CONECT C27 4 N26 C28 C32 H27 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT O31 1 C32 CONECT C32 3 C27 O31 C38 CONECT O33 1 C38 CONECT N34 3 C35 C38 H34 CONECT C35 4 N34 C36 H351 H352 CONECT C36 3 C35 O37 N39 CONECT O37 1 C36 CONECT C38 3 C32 O33 N34 CONECT N39 3 C36 C40 H39 CONECT C40 4 N39 C41 C47 H40 CONECT C41 3 C40 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT C47 3 C40 O48 N49 CONECT O48 1 C47 CONECT N49 3 C47 H491 H492 CONECT H41 1 C4 CONECT H42A 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H26 1 N26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H34 1 N34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H39 1 N39 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H491 1 N49 CONECT H492 1 N49 END HET UNH 103 HETNAM UNH ({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMIN HETNAM 2 UNH OOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLO HETNAM 3 UNH HEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER FORMUL UNH C35 H54 N6 O8 RESIDUE UNI 64 CONECT CA 3 CA2 CA6 CG1 CONECT CA2 3 CA OA2 OA3 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT CA4 3 OA3 CA5 CD1 CONECT CA5 3 CA4 CA6 CD6 CONECT CA6 3 CA CA5 OA6 CONECT OA6 2 CA6 HO6 CONECT CB1 3 CB2 CB6 CG1 CONECT CB2 3 CB1 CB3 HB2 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 N CONECT CB6 3 CB1 CB5 HB6 CONECT CG1 4 CA CB1 CG2 HG1 CONECT CG2 4 CG1 CG3 CG4 HG2 CONECT CG3 4 CG2 CG4 HG31 HG32 CONECT CG4 4 CG2 CG3 HG41 HG42 CONECT CD1 4 CA4 CD2 HD11 HD12 CONECT CD2 4 CD1 CD3 HD21 HD22 CONECT CD3 4 CD2 CD4 HD31 HD32 CONECT CD4 4 CD3 CD5 HD41 HD42 CONECT CD5 4 CD4 CD6 HD51 HD52 CONECT CD6 4 CA5 CD5 HD61 HD62 CONECT N 3 CB5 S HN CONECT S 4 N O1 O2 CZ1 CONECT O1 1 S CONECT O2 1 S CONECT CZ1 3 S CZ2 CZ6 CONECT CZ2 3 CZ1 CZ3 HZ2 CONECT CZ3 3 CZ2 CZ4 HZ3 CONECT CZ4 3 CZ3 CZ5 CZ7 CONECT CZ5 3 CZ4 CZ6 HZ5 CONECT CZ6 3 CZ1 CZ5 HZ6 CONECT CZ7 2 CZ4 NZ7 CONECT NZ7 1 CZ7 CONECT HO6 1 OA6 CONECT HB2 1 CB2 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB6 1 CB6 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG41 1 CG4 CONECT HG42 1 CG4 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD51 1 CD5 CONECT HD52 1 CD5 CONECT HD61 1 CD6 CONECT HD62 1 CD6 CONECT HN 1 N CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HZ5 1 CZ5 CONECT HZ6 1 CZ6 END HET UNI 64 HETNAM UNI 4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-HYDRO HETNAM 2 UNI XY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL BENZENSUL HETNAM 3 UNI FONAMIDE FORMUL UNI C28 H28 N2 O5 S1 RESIDUE UNJ 18 CONECT C1 3 O2 C3 C5 CONECT O2 2 C1 C6 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C6 C7 CONECT C5 3 C1 O8 O11 CONECT C6 3 O2 C4 C9 CONECT C7 3 C4 C10 H7 CONECT O8 2 C5 HO8 CONECT C9 3 C6 C12 H9 CONECT C10 3 C7 C12 BR13 CONECT O11 1 C5 CONECT C12 3 C9 C10 H12 CONECT BR13 1 C10 CONECT H3 1 C3 CONECT H7 1 C7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H12 1 C12 END HET UNJ 18 HETNAM UNJ 5-bromo-1-benzofuran-2-carboxylic acid FORMUL UNJ C9 H5 Br1 O3 RESIDUE UNK 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB HG1 HG2 HG3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT END HET UNK 16 HETNAM UNK UNKNOWN FORMUL UNK C4 H9 N1 O2 RESIDUE UNL 0 END HET UNL 0 HETNAM UNL Unknown ligand FORMUL UNL RESIDUE UNM 38 CONECT C01 3 C03 C05 BR13 CONECT C02 3 C03 C04 C08 CONECT C03 3 C01 C02 H03 CONECT C04 3 C02 C06 O07 CONECT C05 3 C01 C06 H05 CONECT C06 3 C04 C05 N21 CONECT O07 2 C04 C09 CONECT C08 3 C02 C09 H08 CONECT C09 3 O07 C08 C10 CONECT C10 3 C09 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT BR13 1 C01 CONECT C14 4 C15 C19 N21 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 N20 H17 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C14 C18 H19 H19A CONECT N20 3 C17 HN20 HN2A CONECT N21 3 C06 C14 HN21 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H08 1 C08 CONECT HO12 1 O12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT HN21 1 N21 END HET UNM 38 HETNAM UNM 7-[(cis-4-aminocyclohexyl)amino]-5-bromo-1-benzofuran-2 HETNAM 2 UNM -carboxylic acid FORMUL UNM C15 H17 Br1 N2 O3 RESIDUE UNN 47 CONECT C1 3 C2 C10 H1 CONECT C2 3 C1 C3 F28 CONECT C3 3 C2 C4 F29 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C10 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 N11 CONECT C10 3 C1 C5 C9 CONECT N11 3 C9 C12 HN CONECT C12 4 N11 C14 C31 H12 CONECT C13 3 C14 C15 C19 CONECT C14 4 C12 C13 C20 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C13 C18 H19 CONECT C20 3 C14 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT F28 1 C2 CONECT F29 1 C3 CONECT C31 4 C12 H311 H312 H313 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT HN 1 N11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET UNN 47 HETNAM UNN (6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHENYL-E HETNAM 2 UNN THYL)-AMINE FORMUL UNN C23 H19 F2 N3 RESIDUE UNP 45 CONECT O2G 1 PG CONECT PG 4 O2G O3G O1G N2B CONECT O3G 2 PG HO3G CONECT O1G 2 PG HO1G CONECT N2B 3 PG PB HN2B CONECT PB 4 N2B O1B O3B O3A CONECT O1B 2 PB HO1B CONECT O3B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 O4 CONECT N3 3 C2 C4 HN3 CONECT O4 1 C4 CONECT HO3G 1 O3G CONECT HO1G 1 O1G CONECT HN2B 1 N2B CONECT HO1B 1 O1B CONECT HO1A 1 O1A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN3 1 N3 END HET UNP 45 HETNAM UNP 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphory HETNAM 2 UNP l]oxy}phosphoryl]uridine FORMUL UNP C9 H16 N3 O14 P3 RESIDUE UNQ 46 CONECT C01 3 C03 C05 C13 CONECT C02 3 C03 C04 C08 CONECT C03 3 C01 C02 H03 CONECT C04 3 C02 C06 O07 CONECT C05 3 C01 C06 H05 CONECT C06 3 C04 C05 H06 CONECT O07 2 C04 C09 CONECT C08 3 C02 C09 H08 CONECT C09 3 O07 C08 C10 CONECT C10 3 C09 O11 O12 CONECT O11 2 C10 HO11 CONECT O12 1 C10 CONECT C13 3 C01 N15 C17 CONECT C14 3 N15 C16 N19 CONECT N15 2 C13 C14 CONECT C16 3 C14 N18 H16 CONECT C17 3 C13 N18 H17 CONECT N18 2 C16 C17 CONECT N19 3 C14 C20 HN19 CONECT C20 4 N19 C21 C25 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 N26 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C20 C24 H25 H25A CONECT N26 3 C23 HN26 HN2A CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT HO11 1 O11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN26 1 N26 CONECT HN2A 1 N26 END HET UNQ 46 HETNAM UNQ 5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-be HETNAM 2 UNQ nzofuran-2-carboxylic acid FORMUL UNQ C19 H20 N4 O3 RESIDUE UNR 32 CONECT C1 4 P1 O2 C3 P4 CONECT P1 4 C1 O8 O9 O10 CONECT O2 2 C1 HO2 CONECT C3 4 C1 C27 H3 H3A CONECT P4 4 C1 O5 O6 O7 CONECT O5 1 P4 CONECT O6 2 P4 HO6 CONECT O7 2 P4 HO7 CONECT O8 2 P1 HO8 CONECT O9 2 P1 HO9 CONECT O10 1 P1 CONECT C17 3 C25 C27 H17 CONECT C18 3 C25 N26 H18 CONECT C22 4 N26 H22 H22A H22B CONECT C23 3 N26 C27 H23 CONECT C25 3 C17 C18 H25 CONECT N26 3 C18 C22 C23 CONECT C27 3 C3 C17 C23 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 END HET UNR 32 HETNAM UNR 3-(2-hydroxy-2,2-diphosphonoethyl)-1-methylpyridinium FORMUL UNR C8 H14 N1 O7 P2 1+ RESIDUE UNT 55 CONECT O1 1 C2 CONECT C2 3 O1 O3 C4 CONECT O3 2 C2 HO3 CONECT C4 4 C2 N5 C10 H4 CONECT N5 3 C4 N6 N9 CONECT N6 2 N5 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C7 N9 H8 CONECT N9 2 N5 C8 CONECT C10 4 C4 C11 H10 H10A CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 4 C14 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 3 C19 N21 C24 CONECT N21 2 C20 C22 CONECT C22 3 N21 O23 C26 CONECT O23 2 C22 C24 CONECT C24 3 C20 O23 C25 CONECT C25 4 C24 H25 H25A H25B CONECT C26 3 C22 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET UNT 55 HETNAM UNT (2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl] HETNAM 2 UNT phenyl}-2-(2H-1,2,3-triazol-2-yl)propanoic acid FORMUL UNT C24 H24 N4 O3 RESIDUE UNU 16 CONECT O08 1 C07 CONECT C07 3 O08 N09 C06 CONECT N09 3 C07 H091 H092 CONECT C06 3 C07 C01 C05 CONECT C01 3 C06 C02 H01 CONECT C05 3 C06 C04 H05 CONECT C04 3 C05 C03 H04 CONECT C03 3 C04 C02 H03 CONECT C02 3 C01 C03 H02 CONECT H091 1 N09 CONECT H092 1 N09 CONECT H01 1 C01 CONECT H05 1 C05 CONECT H04 1 C04 CONECT H03 1 C03 CONECT H02 1 C02 END HET UNU 16 HETNAM UNU BENZAMIDE FORMUL UNU C7 H7 N1 O1 RESIDUE UNV 28 CONECT N1 2 C5 C6 CONECT C2 3 C3 C4 H2 CONECT C3 3 C2 C6 C7 CONECT C4 3 C2 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 3 N1 C3 C10 CONECT C7 4 C3 C14 H7 H7A CONECT C10 4 C6 C14 H10 H10A CONECT P11 4 C14 O18 O19 O20 CONECT C14 4 C7 C10 P11 P17 CONECT P17 4 C14 O21 O22 O23 CONECT O18 2 P11 HO18 CONECT O19 2 P11 HO19 CONECT O20 1 P11 CONECT O21 2 P17 HO21 CONECT O22 2 P17 HO22 CONECT O23 1 P17 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO18 1 O18 CONECT HO19 1 O19 CONECT HO21 1 O21 CONECT HO22 1 O22 END HET UNV 28 HETNAM UNV 6,7-dihydro-5H-cyclopenta[b]pyridine-6,6-diylbis(phosph HETNAM 2 UNV onic acid) FORMUL UNV C8 H11 N1 O6 P2 RESIDUE UNX 1 END HET UNX 1 HETNAM UNX UNKNOWN ATOM OR ION FORMUL UNX X1 RESIDUE UOC 34 CONECT CCG 4 CCF HCG HCGA HCGB CONECT CCF 4 CCG CCE HCF HCFA CONECT CCE 4 CCF CCD HCE HCEA CONECT CCD 4 CCE CCC HCD HCDA CONECT CCC 4 CCD CCB HCC HCCA CONECT CCB 4 CCC CCA HCB HCBA CONECT CCA 4 CCB CBZ HCA HCAA CONECT CBZ 4 CCA CBY HBZ HBZA CONECT CBY 4 CBZ CBX HBY HBYA CONECT CBX 3 CBY OCH CBW CONECT OCH 1 CBX CONECT CBW 4 CBX HBW HBWA HBWB CONECT HCG 1 CCG CONECT HCGA 1 CCG CONECT HCGB 1 CCG CONECT HCF 1 CCF CONECT HCFA 1 CCF CONECT HCE 1 CCE CONECT HCEA 1 CCE CONECT HCD 1 CCD CONECT HCDA 1 CCD CONECT HCC 1 CCC CONECT HCCA 1 CCC CONECT HCB 1 CCB CONECT HCBA 1 CCB CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBWB 1 CBW END HET UOC 34 HETNAM UOC undecan-2-one FORMUL UOC C11 H22 O1 RESIDUE UOQ 116 CONECT N1A 2 C2A C6A CONECT O1A 2 P1A HO1A CONECT P1A 4 O1A O2A O3A O5B CONECT C1B 4 C2B O4B N9A H1B CONECT S1P 2 C2P CBW CONECT C2A 3 N1A N3A H2A CONECT O2A 1 P1A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 4 C1B O2B C3B H2B CONECT O2B 2 C2B HO2B CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A HO4A CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 P1A C5B CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 2 P3B HO7A CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3B HO8A CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1B C4A C8A CONECT O9A 1 P3B CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CBW 4 S1P CBX HBW HBWA CONECT CBX 3 CBW CBY OCH CONECT CBY 4 CBX CBZ HBY HBYA CONECT CBZ 4 CBY CCA HBZ HBZA CONECT CCA 4 CBZ CCB HCA HCAA CONECT CCB 4 CCA CCC HCB H51 CONECT CCC 4 CCB CCD HCC H52 CONECT CCD 4 CCC CCE HCD H53 CONECT CCE 4 CCD CCF HCE H54 CONECT CCF 4 CCE CCG HCF H55 CONECT CCG 4 CCF HCG HCGA H56 CONECT OCH 1 CBX CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT HO1A 1 O1A CONECT H1B 1 C1B CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT HO4A 1 O4A CONECT H4B 1 C4B CONECT HN4P 1 N4P CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT HO7A 1 O7A CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT HO8A 1 O8A CONECT HN8P 1 N8P CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCB 1 CCB CONECT HCC 1 CCC CONECT HCD 1 CCD CONECT HCE 1 CCE CONECT HCF 1 CCF CONECT HCG 1 CCG CONECT HCGA 1 CCG CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP CONECT H51 1 CCB CONECT H52 1 CCC CONECT H53 1 CCD CONECT H54 1 CCE CONECT H55 1 CCF CONECT H56 1 CCG END HET UOQ 116 HETNAM UOQ undeca-2-one coenzyme A FORMUL UOQ C32 H56 N7 O17 P3 S1 RESIDUE UOX 15 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA SE H5 H6 CONECT SE 3 CB OD H3 CONECT OD 1 SE CONECT C 3 CA O O1 CONECT O 1 C CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT O1 2 C H7 CONECT H3 1 SE CONECT H7 1 O1 END HET UOX 15 HETNAM UOX 3-(oxido-lambda~4~-selanyl)-L-alanine FORMUL UOX C3 H7 N1 O3 Se1 RESIDUE UP1 59 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT O3' 2 C3' HB CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB C1 CONECT C1 4 O3B C23 O5 H1 CONECT C23 4 C1 C3 F2 H2 CONECT C3 4 C23 C45 O3 H33 CONECT C45 4 C3 C56 O45 H4 CONECT C56 4 C45 C67 O5 H56 CONECT C67 4 C56 O6 H61 H62 CONECT F2 1 C23 CONECT O3 2 C3 HC CONECT O45 2 C45 HD CONECT O5 2 C1 C56 CONECT O6 2 C67 H66 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HB 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H2A 1 O2A CONECT H1B 1 O1B CONECT H1 1 C1 CONECT H2 1 C23 CONECT H33 1 C3 CONECT H4 1 C45 CONECT HC 1 O3 CONECT H56 1 C56 CONECT HD 1 O45 CONECT H61 1 C67 CONECT H62 1 C67 CONECT H66 1 O6 END HET UP1 59 HETNAM UP1 URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE FORMUL UP1 C15 H23 F1 N2 O16 P2 RESIDUE UP2 104 CONECT O2R 1 C63 CONECT C63 3 O2R O1R C62 CONECT O1R 2 C63 H1R CONECT C62 4 C63 C61 H621 H622 CONECT C61 4 C62 C18 H611 H612 CONECT C18 3 C61 C19 C17 CONECT C19 3 C18 N24 C20 CONECT N24 3 C19 C16 H24 CONECT C20 4 C19 C1 H201 H202 CONECT C1 3 C20 N21 C2 CONECT C17 3 C18 C86 C16 CONECT C86 4 C17 C87 H861 H862 CONECT C87 3 C86 O1Q O2Q CONECT O1Q 1 C87 CONECT O2Q 2 C87 H2Q CONECT C16 3 N24 C17 C15 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 N23 C13 CONECT N23 3 C14 C11 H23 CONECT C13 3 C14 C51 C12 CONECT C51 4 C13 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 O2M O1M CONECT O2M 1 C53 CONECT O1M 2 C53 H1M CONECT C12 3 C13 C81 C11 CONECT C81 4 C12 C82 H811 H812 CONECT C82 3 C81 O1L O2L CONECT O1L 2 C82 H1L CONECT O2L 1 C82 CONECT C11 3 N23 C12 C10 CONECT C10 4 C11 C6 H101 H102 CONECT C6 3 C10 N22 C7 CONECT N22 3 C6 C9 H22 CONECT C7 3 C6 C7A C8 CONECT C7A 4 C7 C7B H7A1 H7A2 CONECT C7B 3 C7A O17 O27 CONECT O17 2 C7B H17 CONECT O27 1 C7B CONECT C8 3 C7 C41 C9 CONECT C41 4 C8 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 O28 O18 CONECT O28 2 C43 H28 CONECT O18 1 C43 CONECT C9 3 N22 C8 C5 CONECT C5 4 C9 C4 H51C H52C CONECT C4 3 C5 N21 C3 CONECT N21 3 C1 C4 H21 CONECT C3 3 C4 C2 C31 CONECT C2 3 C1 C3 C2A CONECT C2A 4 C2 C2B H2A1 H2A2 CONECT C2B 3 C2A O12 O22 CONECT O12 1 C2B CONECT O22 2 C2B HA CONECT C31 4 C3 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 O13 O23 CONECT O13 1 C33 CONECT O23 2 C33 HB CONECT H1R 1 O1R CONECT H621 1 C62 CONECT H622 1 C62 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H24 1 N24 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 N21 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H2Q 1 O2Q CONECT H151 1 C15 CONECT H152 1 C15 CONECT H23 1 N23 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H1M 1 O1M CONECT H811 1 C81 CONECT H812 1 C81 CONECT H1L 1 O1L CONECT H101 1 C10 CONECT H102 1 C10 CONECT H22 1 N22 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H17 1 O17 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H28 1 O28 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT HA 1 O22 CONECT H321 1 C32 CONECT H322 1 C32 CONECT HB 1 O23 END HET UP2 104 HETNAM UP2 UROPORPHYRINOGEN III FORMUL UP2 C40 H44 N4 O16 RESIDUE UP3 98 CONECT O2R 2 C63 HO2R CONECT C63 3 O2R O1R C62 CONECT O1R 1 C63 CONECT C62 4 C63 C61 H62 H62A CONECT C61 4 C62 C18 H61 H61A CONECT C18 3 C61 C19 C17 CONECT C19 3 C18 N24 C20 CONECT N24 2 C19 C16 CONECT C20 3 C19 C1 H20 CONECT C1 3 C20 N21 C2 CONECT C17 3 C18 C86 C16 CONECT C86 4 C17 C87 H86 H86A CONECT C87 3 C86 O1Q O2Q CONECT O1Q 2 C87 HO1Q CONECT O2Q 1 C87 CONECT C16 3 N24 C17 C15 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 N23 C13 CONECT N23 3 C14 C11 HN23 CONECT C13 3 C14 C51 C12 CONECT C51 4 C13 C52 H51 H51A CONECT C52 4 C51 C53 H52 H52A CONECT C53 3 C52 O2M O1M CONECT O2M 1 C53 CONECT O1M 2 C53 HO1M CONECT C12 3 C13 C81 C11 CONECT C81 4 C12 C82 H81 H81A CONECT C82 3 C81 O1L O2L CONECT O1L 1 C82 CONECT O2L 2 C82 HO2L CONECT C11 3 N23 C12 C10 CONECT C10 3 C11 C6 H10 CONECT C6 3 C10 N22 C7 CONECT N22 2 C6 C9 CONECT C7 3 C6 C7A C8 CONECT C7A 4 C7 C7B H7A H7AA CONECT C7B 3 C7A O17 O27 CONECT O17 1 C7B CONECT O27 2 C7B HO27 CONECT C8 3 C7 C41 C9 CONECT C41 4 C8 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 O28 O18 CONECT O28 2 C43 HO28 CONECT O18 1 C43 CONECT C9 3 N22 C8 C5 CONECT C5 3 C9 C4 H5 CONECT C4 3 C5 N21 C3 CONECT N21 3 C1 C4 HN21 CONECT C3 3 C4 C2 C31 CONECT C2 3 C1 C3 C2A CONECT C2A 4 C2 C2B H2A H2AA CONECT C2B 3 C2A O12 O22 CONECT O12 1 C2B CONECT O22 2 C2B HO22 CONECT C31 4 C3 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 3 C32 O13 O23 CONECT O13 1 C33 CONECT O23 2 C33 HO23 CONECT HO2R 1 O2R CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H20 1 C20 CONECT H86 1 C86 CONECT H86A 1 C86 CONECT HO1Q 1 O1Q CONECT H15 1 C15 CONECT HN23 1 N23 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT HO1M 1 O1M CONECT H81 1 C81 CONECT H81A 1 C81 CONECT HO2L 1 O2L CONECT H10 1 C10 CONECT H7A 1 C7A CONECT H7AA 1 C7A CONECT HO27 1 O27 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HO28 1 O28 CONECT H5 1 C5 CONECT HN21 1 N21 CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT HO22 1 O22 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HO23 1 O23 END HET UP3 98 HETNAM UP3 3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyr HETNAM 2 UP3 in-2,7,12,18-tetrayl]tetrapropanoic acid FORMUL UP3 C40 H38 N4 O16 RESIDUE UP5 83 CONECT N9A 3 C8A C4A C1F CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O5F 2 C5F PA CONECT C5F 4 O5F C4F H51A H52A CONECT C4F 4 C5F O4F C3F H4F CONECT O4F 2 C4F C1F CONECT C3F 4 C4F O3F C2F H3F CONECT O3F 2 C3F HO3A CONECT C2F 4 C3F O2F C1F H2F CONECT O2F 2 C2F HO2A CONECT C1F 4 N9A O4F C2F H1F CONECT PA 4 O5F O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O3D CONECT O1D 1 PD CONECT O2D 2 PD HOD2 CONECT O3D 2 PD PE CONECT PE 4 O3D O1E O2E O5J CONECT O1E 1 PE CONECT O2E 2 PE HOE2 CONECT O5J 2 PE C5J CONECT C5J 4 O5J C4J H51U H52U CONECT C4J 4 C5J O4J C3J H4J CONECT O4J 2 C4J C1J CONECT C3J 4 C4J O3J C2J H3J CONECT O3J 2 C3J HO3' CONECT C2J 4 C3J O2J C1J H2J CONECT O2J 2 C2J HO2' CONECT C1J 4 O4J C2J N1U H1J CONECT N1U 3 C1J C2U C6U CONECT C2U 3 N1U O2X N3U CONECT O2X 1 C2U CONECT N3U 3 C2U C4U H3U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51A 1 C5F CONECT H52A 1 C5F CONECT H4F 1 C4F CONECT H3F 1 C3F CONECT HO3A 1 O3F CONECT H2F 1 C2F CONECT HO2A 1 O2F CONECT H1F 1 C1F CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT HOG2 1 O2G CONECT HOD2 1 O2D CONECT HOE2 1 O2E CONECT H51U 1 C5J CONECT H52U 1 C5J CONECT H4J 1 C4J CONECT H3J 1 C3J CONECT HO3' 1 O3J CONECT H2J 1 C2J CONECT HO2' 1 O2J CONECT H1J 1 C1J CONECT H3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U END HET UP5 83 HETNAM UP5 P1-(ADENOSINE-5'-P5-(URIDINE-5')PENTAPHOSPHATE FORMUL UP5 C19 H28 N7 O24 P5 RESIDUE UP6 33 CONECT N1 3 C2 N6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 N6 H5 CONECT N6 2 N1 C5 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P CONECT P 4 O5' O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET UP6 33 HETSYN UP6 6-AZA-UMP HETNAM UP6 6-AZA URIDINE 5'-MONOPHOSPHATE FORMUL UP6 C8 H12 N3 O9 P1 RESIDUE UPA 63 CONECT N1U 3 C2U C6U C1D CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 3 C2U C4U H3U CONECT O4U 1 C4U CONECT C4U 3 N3U O4U C5U CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT C5D 4 O5D C4D H5U1 H5U2 CONECT O5D 2 C5D HOU5 CONECT C4D 4 C5D O4D C3D H4U' CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3U' CONECT O3D 2 C3D HOU3 CONECT C2D 4 C3D O2D C1D H2U' CONECT O2D 2 C2D P CONECT C1D 4 N1U O4D C2D H1U' CONECT P 4 O2D O1P O2P O5B CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O5B 2 P C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4A' CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3A' CONECT O3B 2 C3B HOA3 CONECT C2B 4 C3B O2B C1B H2A' CONECT O2B 2 C2B HOA2 CONECT C1B 4 O4B C2B N9A H1A' CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C6A 3 N6A C5A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 N7A C6A C4A CONECT C4A 3 N9A C5A N3A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C6A C2A CONECT H3U 1 N3U CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT H5U1 1 C5D CONECT H5U2 1 C5D CONECT HOU5 1 O5D CONECT H4U' 1 C4D CONECT H3U' 1 C3D CONECT HOU3 1 O3D CONECT H2U' 1 C2D CONECT H1U' 1 C1D CONECT HOP2 1 O2P CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4A' 1 C4B CONECT H3A' 1 C3B CONECT HOA3 1 O3B CONECT H2A' 1 C2B CONECT HOA2 1 O2B CONECT H1A' 1 C1B CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A END HET UPA 63 HETNAM UPA URIDYLYL-2'-5'-PHOSPHO-ADENOSINE FORMUL UPA C19 H24 N7 O12 P1 RESIDUE UPC 45 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A C3A O5' CONECT PB 4 O1B O2B C3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N1 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 2 PB HO1B CONECT O1G 2 PG HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 1 PB CONECT O2G 1 PG CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3A 4 PA PB H3A H3AA CONECT O3B 2 PB PG CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN3 1 N3 END HET UPC 45 HETNAM UPC 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)ph HETNAM 2 UPC osphoryl]methyl}phosphoryl]uridine FORMUL UPC C10 H17 N2 O13 P3 RESIDUE UPE 53 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C21 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C21 3 C5 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H30 1 C30 CONECT H31 1 C31 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET UPE 53 HETNAM UPE 2'-deoxy-5-[(2-phenylethyl)carbamoyl]uridine 5'-(dihydr HETNAM 2 UPE ogen phosphate) FORMUL UPE C18 H22 N3 O9 P1 RESIDUE UPF 59 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2' C3D H2D CONECT O2' 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' F2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT F2' 1 C2' CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2' CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET UPF 59 HETSYN UPF URIDINE-5'-MONOPHOSPHATE 2-DEOXY-2-FLUORO-GALACTOPYRANO HETSYN 2 UPF SYL-MONOPHOSPHATE ESTER HETNAM UPF URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE FORMUL UPF C15 H23 F1 N2 O16 P2 RESIDUE UPG 60 CONECT N1 3 C2 C6 C1C CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1C 4 N1 C2C O4C H1C CONECT C2C 4 C1C O2C C3C H2C CONECT O2C 2 C2C HO2C CONECT C3C 4 C2C C4C O3C H3C CONECT C4C 4 C3C O4C C5C H4C CONECT O4C 2 C1C C4C CONECT O3C 2 C3C HO3C CONECT C5C 4 C4C O5C H5C1 H5C2 CONECT O5C 2 C5C PA CONECT PA 4 O5C O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT O6' 2 C6' HO6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1C 1 C1C CONECT H2C 1 C2C CONECT HO2C 1 O2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT HO3C 1 O3C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO4' 1 O4' CONECT HO6' 1 O6' END HET UPG 60 HETSYN UPG URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE E HETSYN 2 UPG STER HETNAM UPG URIDINE-5'-DIPHOSPHATE-GLUCOSE FORMUL UPG C15 H24 N2 O17 P2 RESIDUE UPL 104 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C26 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C12 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET UPL 104 HETSYN UPL UNKNOWN PHOSPHOLIPID FRAGMENT HETNAM UPL UNKNOWN BRANCHED FRAGMENT OF PHOSPHOLIPID FORMUL UPL C34 H70 RESIDUE UPM 76 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O1D CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO'3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 PA C5' CONECT C18 4 C19 C20 O3D H18 CONECT C19 3 C18 O18 O1 CONECT O18 1 C19 CONECT C20 4 C18 H201 H202 H203 CONECT C1D 4 O1D C2D O5D H1D CONECT O1D 2 PB C1D CONECT C2D 4 C1D N2D C3D H2D CONECT N2D 3 C2D C7D HND2 CONECT C7D 3 N2D O7D C8D CONECT O7D 1 C7D CONECT C8D 4 C7D OXT H8D1 H8D2 CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C18 C3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C4D HOD4 CONECT C5D 4 C4D O5D C6D H5D CONECT O5D 2 C1D C5D CONECT C6D 4 C5D O6D H6D1 H6D2 CONECT O6D 2 C6D HOD6 CONECT O1 2 C19 HO1 CONECT OXT 2 C8D HXT CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HND2 1 N2D CONECT H8D1 1 C8D CONECT H8D2 1 C8D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HOD4 1 O4D CONECT H5D 1 C5D CONECT H6D1 1 C6D CONECT H6D2 1 C6D CONECT HOD6 1 O6D CONECT HO1 1 O1 CONECT HXT 1 OXT END HET UPM 76 HETNAM UPM URIDINE-5'-DIPHOSPHATE-N-1-HYDROOXY-ETHANOYL MURAMAIC A HETNAM 2 UPM CID FORMUL UPM C20 H31 N3 O20 P2 RESIDUE UPN 73 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 PB CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C2E CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8 H8A H8B CONECT PA 4 O1A O2A O3A O5D CONECT PB 4 O1 O1B O2B O3A CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C1D 4 N1U C2D O4D H1D CONECT C1E 3 O1E C2E O2E CONECT O1E 2 C1E HO1E CONECT N1U 3 C1D C2U C6U CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2E 3 O3 C1E C3E CONECT O2E 1 C1E CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT O3A 2 PA PB CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C3E 3 C2E H3E H3EA CONECT N3U 3 C2U C4U HN3U CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PA C5D CONECT C5U 3 C4U C6U H5U CONECT C6U 3 N1U C5U H6U CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HO1B 1 O1B CONECT H1D 1 C1D CONECT HO1E 1 O1E CONECT HO2A 1 O2A CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H3E 1 C3E CONECT H3EA 1 C3E CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H5U 1 C5U CONECT H6U 1 C6U CONECT HN3U 1 N3U END HET UPN 73 HETNAM UPN 2-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2 HETNAM 2 UPN R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl) HETNAM 3 UPN -3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)pho HETNAM 4 UPN sphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydro HETNAM 5 UPN xymethyl)tetrahydro-2H-pyran-4-yl]oxy}prop-2-enoic acid FORMUL UPN C20 H29 N3 O19 P2 RESIDUE UPP 49 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1B 4 N1 C2B O4' H1' CONECT C2B 4 C1B O2' C3B H2B CONECT O2' 2 C2B HO2' CONECT C3B 4 C2B C4B O3' H3B CONECT C4B 4 C3B O4' C5B H4B CONECT O4' 2 C1B C4B CONECT O3' 2 C3B HO3' CONECT C5B 4 C4B O5' H5'1 H5'2 CONECT O5' 2 C5B PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 3 O3B C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1B CONECT H2B 1 C2B CONECT HO2' 1 O2' CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT HO3' 1 O3' CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET UPP 49 HETNAM UPP PHENYL-URIDINE-5'-DIPHOSPHATE FORMUL UPP C15 H18 N2 O12 P2 RESIDUE UPR 47 CONECT O1A 2 PA H1A CONECT O2A 2 PA H2A CONECT O3A 2 PA H3A CONECT N3A 3 PA PB H2 CONECT PB 4 N3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O1G O3G CONECT O2G 1 PG CONECT O1G 2 PG H1G CONECT O3G 2 PG H3G CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 PA C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H1 CONECT O3' 2 C3' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H1A 1 O1A CONECT H2A 1 O2A CONECT H3A 1 O3A CONECT H2 1 N3A CONECT H2B 1 O2B CONECT H1G 1 O1G CONECT H3G 1 O3G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1 1 C3' CONECT H3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET UPR 47 HETNAM UPR 2'-DEOXYURIDINE-5'-ALPHA,BETA-AMINOPHOSPHORANE-TRIPHOSP HETNAM 2 UPR HATE FORMUL UPR C9 H18 N3 O14 P3 RESIDUE UPS 33 CONECT OP3 2 P HOP3 CONECT P 4 OP3 S1P OP2 O5' CONECT S1P 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HN3 1 N3 END HET UPS 33 HETNAM UPS 2'-deoxy-5'-O-thiophosphonouridine FORMUL UPS C9 H13 N2 O7 P1 S1 RESIDUE UPT 31 CONECT S 1 P CONECT P 4 S O O5 O6 CONECT O 2 P C2 CONECT O5 2 P H1 CONECT O6 2 P C1 CONECT C1 4 O6 C2 C H2 CONECT C2 4 O C1 C3 H3 CONECT C3 4 C2 C4 O1 H4 CONECT C4 4 C3 O2 H5 H6 CONECT O2 2 C4 H7 CONECT O1 2 C3 C CONECT C 4 C1 O1 N H8 CONECT N 3 C C8 C6 CONECT C8 3 N O4 N1 CONECT O4 1 C8 CONECT N1 3 C8 C7 H9 CONECT C7 3 N1 O3 C5 CONECT O3 1 C7 CONECT C5 3 C7 C6 H10 CONECT C6 3 N C5 H11 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 O2 CONECT H8 1 C CONECT H9 1 N1 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H1 1 O5 END HET UPT 31 HETNAM UPT 1-[(2R,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-sul HETNAM 2 UPT fidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyri HETNAM 3 UPT midine-2,4(1H,3H)-dione FORMUL UPT C9 H11 N2 O7 P1 S1 RESIDUE UPU 60 CONECT O2A 1 C2A CONECT C2A 3 O2A N3A N1A CONECT N3A 3 C2A C4A HN3A CONECT C4A 3 N3A O4A C5A CONECT O4A 1 C4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C5A N1A H6A CONECT N1A 3 C2A C6A C1'A CONECT C1'A 4 N1A O4'A C2'A H1'A CONECT O4'A 2 C1'A C4'A CONECT C2'A 4 C1'A O2'A C3'A H2AC CONECT O2'A 2 C2'A H2AO CONECT C3'A 4 C2'A O3'A C4'A H3AC CONECT O3'A 2 C3'A H3AO CONECT C4'A 4 O4'A C3'A C5'A H4'A CONECT C5'A 4 C4'A O5'A H'A1 H'A2 CONECT O5'A 2 C5'A P CONECT P 4 O5'A O1 O2 O3'B CONECT O1 2 P HO1 CONECT O2 1 P CONECT O3'B 2 P C3'B CONECT C3'B 4 O3'B C4'B C2'B H3BC CONECT C4'B 4 C3'B C5'B O4'B H4'B CONECT C5'B 4 C4'B O5'B H'B1 H'B2 CONECT O5'B 2 C5'B H5'B CONECT O4'B 2 C4'B C1'B CONECT C2'B 4 C3'B O2'B C1'B H2BC CONECT O2'B 2 C2'B H2BO CONECT C1'B 4 O4'B C2'B N1B H1'B CONECT N1B 3 C1'B C2B C6B CONECT C2B 3 N1B O2B N3B CONECT O2B 1 C2B CONECT C6B 3 N1B C5B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B N3B O4B CONECT N3B 3 C2B C4B HN3B CONECT O4B 1 C4B CONECT HN3A 1 N3A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H1'A 1 C1'A CONECT H2AC 1 C2'A CONECT H2AO 1 O2'A CONECT H3AC 1 C3'A CONECT H3AO 1 O3'A CONECT H4'A 1 C4'A CONECT H'A1 1 C5'A CONECT H'A2 1 C5'A CONECT HO1 1 O1 CONECT H3BC 1 C3'B CONECT H4'B 1 C4'B CONECT H'B1 1 C5'B CONECT H'B2 1 C5'B CONECT H5'B 1 O5'B CONECT H2BC 1 C2'B CONECT H2BO 1 O2'B CONECT H1'B 1 C1'B CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT HN3B 1 N3B END HET UPU 60 HETNAM UPU [(2R,3S,4R,5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)- HETNAM 2 UPU YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4R, HETNAM 3 UPU 5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-4-HYDRO HETNAM 4 UPU XY-2-(HYDROXYMETHYL)TETRAHYDROFURAN-3-YL HYDROGEN (S)-P HETNAM 5 UPU HOSPHATE FORMUL UPU C18 H23 N4 O14 P1 RESIDUE UPV 52 CONECT P 4 O5' OP3 OP2 OP1 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT CA 4 O2' OB1 HA HAA CONECT CB 3 CG OB1 OB2 CONECT CG 4 CB CD1 CD2 CD3 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 CA C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OB1 2 CA CB CONECT OB2 1 CB CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT CD3 4 CG HD3 HD3A HD3B CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H5' 1 C5' CONECT H1' 1 C1' CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT H2' 1 C2' CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT H3' 1 C3' CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HD3B 1 CD3 CONECT H4' 1 C4' CONECT H5'A 1 C5' CONECT HA 1 CA CONECT HAA 1 CA CONECT HO3' 1 O3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT OP1 1 P END HET UPV 52 HETNAM UPV 2'-O-{[(2,2-dimethylpropanoyl)oxy]methyl}uridine 5'-(di HETNAM 2 UPV hydrogen phosphate) FORMUL UPV C15 H23 N2 O11 P1 RESIDUE UPX 47 CONECT OBB 1 NAB CONECT NAB 3 OBB OBC CAJ CONECT OBC 1 NAB CONECT CAJ 3 NAB CAI CAK CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAI CAM HAH CONECT CAM 3 CAH CAL HAM CONECT CAL 3 CAM CAO CAK CONECT CAO 3 CAL CAN HAO CONECT CAK 3 CAJ CAL NAA CONECT NAA 3 CAK CAN HAA CONECT CAN 3 CAO NAA CAP CONECT CAP 3 CAN OBD NAC CONECT OBD 1 CAP CONECT NAC 3 CAP CAQ HAC CONECT CAQ 3 NAC CAV CAR CONECT CAV 3 CAQ CAU HAV CONECT CAU 3 CAV CAT HAU CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAU CAS CAW CONECT CAW 3 CAT CAX NAD CONECT CAX 4 CAW HAX1 HAX2 HAX3 CONECT NAD 2 CAW NAE CONECT NAE 3 NAD CAY HAE CONECT CAY 3 NAE NAF NAG CONECT NAF 3 CAY CAZ HAF CONECT CAZ 3 NAF CBA HAZ CONECT CBA 3 CAZ NAG HBA CONECT NAG 2 CAY CBA CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAA 1 NAA CONECT HAC 1 NAC CONECT HAV 1 CAV CONECT HAR 1 CAR CONECT HAU 1 CAU CONECT HAS 1 CAS CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAE 1 NAE CONECT HAF 1 NAF CONECT HAZ 1 CAZ CONECT HBA 1 CBA END HET UPX 47 HETNAM UPX N-{4-[(1E)-N-1H-IMIDAZOL-2-YLETHANEHYDRAZONOYL]PHENYL}- HETNAM 2 UPX 7-NITRO-1H-INDOLE-2-CARBOXAMIDE FORMUL UPX C20 H17 N7 O3 RESIDUE UQ 153 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 C1 C5 C7 CONECT CM5 4 C5 HM51 HM52 HM53 CONECT CM3 4 O3 HM31 HM32 HM33 CONECT CM2 4 O2 HM21 HM22 HM23 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 H401 H402 H403 CONECT C41 4 C39 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 C46 CONECT C45 4 C44 H451 H452 H453 CONECT C46 4 C44 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C51 CONECT C50 4 C49 H501 H502 H503 CONECT C51 4 C49 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 C56 CONECT C55 4 C54 H551 H552 H553 CONECT C56 4 C54 H561 H562 H563 CONECT O2 2 C2 CM2 CONECT O3 2 C3 CM3 CONECT O4 1 C4 CONECT O1 1 C1 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H53 1 C53 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H553 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H563 1 C56 END HET UQ 153 HETNAM UQ Coenzyme Q10, (2Z,6E,10Z,14E,18E,22E,26Z)-isomer FORMUL UQ C59 H90 O4 RESIDUE UQ1 36 CONECT C1 3 O1 C2 C6 CONECT O1 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 CM2 CONECT CM2 4 O2 HM21 HM22 HM23 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 CM3 CONECT CM3 4 O3 HM31 HM32 HM33 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 CM5 C6 CONECT CM5 4 C5 HM51 HM52 HM53 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 H111 H112 H113 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET UQ1 36 HETNAM UQ1 UBIQUINONE-1 FORMUL UQ1 C14 H18 O4 RESIDUE UQ2 49 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 C1 C5 C7 CONECT CM2 4 O2 H2M1 H2M2 H2M3 CONECT CM3 4 O3 H3M1 H3M2 H3M3 CONECT CM5 4 C5 H5M1 H5M2 H5M3 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 H161 H162 H163 CONECT O1 1 C1 CONECT O2 2 C2 CM2 CONECT O3 2 C3 CM3 CONECT O4 1 C4 CONECT H2M1 1 CM2 CONECT H2M2 1 CM2 CONECT H2M3 1 CM2 CONECT H3M1 1 CM3 CONECT H3M2 1 CM3 CONECT H3M3 1 CM3 CONECT H5M1 1 CM5 CONECT H5M2 1 CM5 CONECT H5M3 1 CM5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET UQ2 49 HETNAM UQ2 UBIQUINONE-2 FORMUL UQ2 C19 H26 O4 RESIDUE UQ5 88 CONECT C1 3 C2 C6 C1M CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 O5 CONECT C6 3 C1 C5 C7 CONECT C1M 4 C1 H1M1 H1M2 H1M3 CONECT C3M 4 O3 H3M1 H3M2 H3M3 CONECT C4M 4 O4 H4M1 H4M2 H4M3 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT O2 1 C2 CONECT O3 2 C3 C3M CONECT O4 2 C4 C4M CONECT O5 1 C5 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H4M3 1 C4M CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET UQ5 88 HETNAM UQ5 2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA HETNAM 2 UQ5 -2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE FORMUL UQ5 C34 H50 O4 RESIDUE UQ6 103 CONECT C1 3 C1M C2 C6 CONECT C1M 4 C1 H1M1 H1M2 H1M3 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 C1 C5 C7 CONECT O3 2 C3 C3M CONECT C3M 4 O3 H3M1 H3M2 H3M3 CONECT O4 2 C4 C4M CONECT C4M 4 O4 H4M1 H4M2 H4M3 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HO2 1 O2 CONECT HO5 1 O5 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H4M1 1 C4M CONECT H4M2 1 C4M CONECT H4M3 1 C4M CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET UQ6 103 HETNAM UQ6 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,22 HETNAM 2 UQ6 -HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL FORMUL UQ6 C39 H60 O4 RESIDUE UQ7 114 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 O4 CONECT C5 3 C4 C6 CM5 CONECT C6 3 C1 C5 C7 CONECT CM2 4 O2 HM21 HM22 HM23 CONECT CM3 4 O3 HM31 HM32 HM33 CONECT CM5 4 C5 HM51 HM52 HM53 CONECT C7 4 C6 C8 H71 H72 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 C14 C17 H161 H162 CONECT O1 1 C1 CONECT O2 2 C2 CM2 CONECT O3 2 C3 CM3 CONECT O4 1 C4 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C21 CONECT C20 4 C19 H201 H202 H203 CONECT C21 4 C19 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H251 H252 H253 CONECT C26 4 C24 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C36 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 C37 H361 H362 CONECT C37 4 C36 C38 H371 H372 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C41 CONECT C40 4 C39 H401 H402 H403 CONECT C41 4 C39 H411 H412 H413 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM53 1 CM5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 END HET UQ7 114 HETNAM UQ7 UBIQUINONE-7 FORMUL UQ7 C44 H66 O4 RESIDUE UQ8 127 CONECT C45 4 C44 H45 H45A H45B CONECT C44 3 C45 C46 C43 CONECT C46 4 C44 H46 H46A H46B CONECT C43 3 C44 C42 H43 CONECT C42 4 C43 C41 H42 H42A CONECT C41 4 C42 C39 H41 H41A CONECT C39 3 C41 C40 C38 CONECT C40 4 C39 H40 H40A H40B CONECT C38 3 C39 C37 H38 CONECT C37 4 C38 C36 H37 H37A CONECT C36 4 C37 C34 H36 H36A CONECT C34 3 C36 C35 C33 CONECT C35 4 C34 H35 H35A H35B CONECT C33 3 C34 C32 H33 CONECT C32 4 C33 C31 H32 H32A CONECT C31 4 C32 C29 H31 H31A CONECT C29 3 C31 C30 C28 CONECT C30 4 C29 H30 H30A H30B CONECT C28 3 C29 C27 H28 CONECT C27 4 C28 C26 H27 H27A CONECT C26 4 C27 C24 H26 H26A CONECT C24 3 C26 C25 C23 CONECT C25 4 C24 H25 H25A H25B CONECT C23 3 C24 C22 H23 CONECT C22 4 C23 C21 H22 H22A CONECT C21 4 C22 C19 H21 H21A CONECT C19 3 C21 C20 C18 CONECT C20 4 C19 H20 H20A H20B CONECT C18 3 C19 C17 H18 CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C14 H16 H16A CONECT C14 3 C16 C15 C13 CONECT C15 4 C14 H15 H15A H15B CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 3 C11 C10 C8 CONECT C10 4 C9 H10 H10A H10B CONECT C8 3 C9 C7 H8 CONECT C7 4 C8 C6 H7 H7A CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C1M C2 CONECT C1M 4 C1 H1M H1MA H1MB CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C3M CONECT C3M 4 O3 H3M H3MA H3MB CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C4M CONECT C4M 4 O4 H4M H4MA H4MB CONECT C5 3 C6 C4 O5 CONECT O5 1 C5 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1MB 1 C1M CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT H4M 1 C4M CONECT H4MA 1 C4M CONECT H4MB 1 C4M END HET UQ8 127 HETSYN UQ8 2,3-dimethoxy-5-methyl-6-[(6E,10E,14E,18E,22E,26E)-3,7, HETSYN 2 UQ8 11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22 HETSYN 3 UQ8 ,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione HETNAM UQ8 Ubiquinone-8 FORMUL UQ8 C49 H74 O4 RESIDUE UQ9 140 CONECT C51 4 C49 H51 H51A H51B CONECT C49 3 C51 C50 C48 CONECT C50 4 C49 H50 H50A H50B CONECT C48 3 C49 C47 H48 CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C44 H46 H46A CONECT C44 3 C46 C45 C43 CONECT C45 4 C44 H45 H45A H45B CONECT C43 3 C44 C42 H43 CONECT C42 4 C43 C41 H42 H42A CONECT C41 4 C42 C39 H41 H41A CONECT C39 3 C41 C40 C38 CONECT C40 4 C39 H40 H40A H40B CONECT C38 3 C39 C37 H38 CONECT C37 4 C38 C36 H37 H37A CONECT C36 4 C37 C34 H36 H36A CONECT C34 3 C36 C35 C33 CONECT C35 4 C34 H35 H35A H35B CONECT C33 3 C34 C32 H33 CONECT C32 4 C33 C31 H32 H32A CONECT C31 4 C32 C29 H31 H31A CONECT C29 3 C31 C30 C28 CONECT C30 4 C29 H30 H30A H30B CONECT C28 3 C29 C27 H28 CONECT C27 4 C28 C26 H27 H27A CONECT C26 4 C27 C24 H26 H26A CONECT C24 3 C26 C25 C23 CONECT C25 4 C24 H25 H25A H25B CONECT C23 3 C24 C22 H23 CONECT C22 4 C23 C21 H22 H22A CONECT C21 4 C22 C19 H21 H21A CONECT C19 3 C21 C20 C18 CONECT C20 4 C19 H20 H20A H20B CONECT C18 3 C19 C17 H18 CONECT C17 4 C18 C16 H17 H17A CONECT C16 4 C17 C14 H16 H16A CONECT C14 3 C16 C15 C13 CONECT C15 4 C14 H15 H15A H15B CONECT C13 3 C14 C12 H13 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 3 C11 C10 C8 CONECT C10 4 C9 H10 H10A H10B CONECT C8 3 C9 C7 H8 CONECT C7 4 C8 C6 H7 H7A CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C1M C2 CONECT C1M 4 C1 H1M H1MA H1MB CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C3M CONECT C3M 4 O3 H3M H3MA H3MB CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C4M CONECT C4M 4 O4 H4M H4MA H4MB CONECT C5 3 C6 C4 O5 CONECT O5 1 C5 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H50B 1 C50 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H1M 1 C1M CONECT H1MA 1 C1M CONECT H1MB 1 C1M CONECT H3M 1 C3M CONECT H3MA 1 C3M CONECT H3MB 1 C3M CONECT H4M 1 C4M CONECT H4MA 1 C4M CONECT H4MB 1 C4M END HET UQ9 140 HETSYN UQ9 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14Z,18E,22E,26E,30 HETSYN 2 UQ9 Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6 HETSYN 3 UQ9 ,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1 HETSYN 4 UQ9 ,4-dione HETNAM UQ9 Ubiquinone-9 FORMUL UQ9 C54 H82 O4 RESIDUE UR2 77 CONECT C1 3 C2 C6 O4P CONECT C10 3 C9 O11 O12 CONECT C13 3 N15 N8 O14 CONECT C16 4 C17 C22 N15 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 O20 O21 CONECT C2 3 C1 C3 H2 CONECT C22 3 C16 N24 O23 CONECT C25 4 N24 H251 H252 H253 CONECT C26 4 C27 N24 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 C34 H29 CONECT C3 3 C2 C4 H3 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N8 H71 H72 CONECT C9 4 C10 N8 H91 H92 CONECT N15 3 C13 C16 HN5 CONECT N24 3 C22 C25 C26 CONECT N8 3 C13 C7 C9 CONECT O11 2 C10 HO1 CONECT O12 1 C10 CONECT O14 1 C13 CONECT O1P 1 P CONECT O20 1 C19 CONECT O21 2 C19 HO2 CONECT O23 1 C22 CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O4P 2 C1 P CONECT P 4 O1P O2P O3P O4P CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H2 1 C2 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H3 1 C3 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN5 1 N15 CONECT HO1 1 O11 CONECT HO2 1 O21 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET UR2 77 HETNAM UR2 4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOXY-BENZYL)-UREIDO]-4- HETNAM 2 UR2 [(3-CYCLOHEXYL-PROPYL)-METHYL-CARBAMOYL]BUTYRIC ACID FORMUL UR2 C25 H38 N3 O10 P1 RESIDUE UR3 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C3U C4 CONECT C3U 4 N3 H3U1 H3U2 H3U3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H3U1 1 C3U CONECT H3U2 1 C3U CONECT H3U3 1 C3U CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET UR3 37 HETNAM UR3 3-METHYLURIDINE-5'-MONOPHOSHATE FORMUL UR3 C10 H15 N2 O9 P1 RESIDUE URA 12 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET URA 12 HETNAM URA URACIL FORMUL URA C4 H4 N2 O2 RESIDUE URB 12 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 BR C6 CONECT BR 1 C5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C4 C2 HN3 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN3 1 N3 END HET URB 12 HETSYN URB 5-bromouracil HETNAM URB 5-bromopyrimidine-2,4(1H,3H)-dione FORMUL URB C4 H3 Br1 N2 O2 RESIDUE URC 16 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O11 CONECT C6 3 N1 C5 O13 CONECT N3 3 C2 C4 HN3 CONECT O11 1 C2 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N9 3 C4 C8 HN9 CONECT O13 1 C6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N9 N7 O24 CONECT O24 1 C8 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HN9 1 N9 CONECT HN7 1 N7 END HET URC 16 HETSYN URC 7,9-DIHYDRO-1H-PURINE-2,6,8(3H)-TRIONE HETNAM URC URIC ACID FORMUL URC C5 H4 N4 O3 RESIDUE URD 30 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO5' 1 O5' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET URD 30 HETSYN URD 3-DEAZAURIDINE HETNAM URD 1-((2R,3R,4S,5R)-TETRAHYDRO-3,4-DIHYDROXY-5-(HYDROXYMET HETNAM 2 URD HYL)FURAN-2-YL)PYRIDINE-2,4(1H,3H)-DIONE FORMUL URD C10 H13 N1 O6 RESIDUE URE 8 CONECT C 3 O N1 N2 CONECT O 1 C CONECT N1 3 C HN11 HN12 CONECT N2 3 C HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET URE 8 HETNAM URE UREA FORMUL URE C1 H4 N2 O1 RESIDUE URF 12 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 F5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT F5 1 C5 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H6 1 C6 END HET URF 12 HETNAM URF 5-FLUOROURACIL FORMUL URF C4 H3 F1 N2 O2 RESIDUE URI 29 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' END HET URI 29 HETNAM URI URIDINE FORMUL URI C9 H12 N2 O6 RESIDUE URM 62 CONECT C1 4 C2 O6 N13 H1 CONECT C2 4 C1 C3 O21 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 C5 O6 H4 CONECT C5 4 C4 O8 H5 H5A CONECT O6 2 C1 C4 CONECT O7 2 C3 HO7 CONECT O8 2 C5 P9 CONECT P9 4 O8 O10 O11 O12 CONECT O10 2 P9 HO10 CONECT O11 1 P9 CONECT O12 2 P9 P22 CONECT N13 3 C1 C18 C19 CONECT N15 3 C19 C20 HN15 CONECT C17 3 C18 C20 H17 CONECT C18 3 N13 C17 H18 CONECT C19 3 N13 N15 O19 CONECT O19 1 C19 CONECT C20 3 N15 C17 O20 CONECT O20 1 C20 CONECT O21 2 C2 HO21 CONECT P22 4 O12 O23 O24 C45 CONECT O23 2 P22 HO23 CONECT O24 1 P22 CONECT O36 2 C37 C41 CONECT C37 4 O36 C38 C46 H37 CONECT C38 4 C37 C39 O42 H38 CONECT C39 4 C38 C40 O43 H39 CONECT C40 4 C39 C41 O44 H40 CONECT C41 4 O36 C40 C45 H41 CONECT O42 2 C38 HO42 CONECT O43 2 C39 HO43 CONECT O44 2 C40 HO44 CONECT C45 4 P22 C41 H45 H45A CONECT C46 4 C37 O47 H46 H46A CONECT O47 2 C46 HO47 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO7 1 O7 CONECT HO10 1 O10 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO21 1 O21 CONECT HO23 1 O23 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO44 1 O44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT HO47 1 O47 CONECT HN15 1 N15 END HET URM 62 HETSYN URM Uridine diphospho methylene galactopyranose HETNAM URM (((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te HETNAM 2 URM trahydro-2H-pyran-2-yl)methyl)phosphonic (((2R,3S,4R,5R HETNAM 3 URM )-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihyd HETNAM 4 URM roxytetrahydrofuran-2-yl)methyl phosphoric) anhydride FORMUL URM C16 H26 N2 O16 P2 RESIDUE URN 16 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 HN3 CONECT C5 3 C4 N5 C6 CONECT N5 3 C5 HN51 HN52 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT HN3 1 N3 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN1 1 N1 END HET URN 16 HETSYN URN 5,6-DIAMINOURACIL HETNAM URN 5,6-DIAMINOPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL URN C4 H6 N4 O2 RESIDUE URO 16 CONECT OAA 1 CAI CONECT CAI 3 OAA OAB CAC CONECT OAB 2 CAI HAB CONECT CAC 3 CAI CAD HAC CONECT CAD 3 CAC CAJ HAD CONECT CAJ 3 CAD CAF NAG CONECT CAF 3 CAJ NAH HAF CONECT NAH 3 CAF CAE HAH CONECT CAE 3 NAH NAG HAE CONECT NAG 2 CAJ CAE CONECT HAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 NAH CONECT HAE 1 CAE END HET URO 16 HETNAM URO (2E)-3-(1H-IMIDAZOL-4-YL)ACRYLIC ACID FORMUL URO C6 H6 N2 O2 RESIDUE URP 17 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 HN31 HN32 CONECT N1 3 C2 C6 HN1 CONECT C6 4 N1 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 O42 O41 CONECT O42 2 C4 H42 CONECT O41 1 C4 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN1 1 N1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H42 1 O42 END HET URP 17 HETSYN URP N-CARBAMYL-BETA-ALANINE, BETA-UREIDOPROPIONATE HETNAM URP N-(AMINOCARBONYL)-BETA-ALANINE FORMUL URP C4 H8 N2 O3 RESIDUE URQ 20 CONECT O41 1 C4 CONECT C4 3 O41 O42 C5 CONECT O42 2 C4 H1 CONECT C5 4 C4 C7 C6 H7 CONECT C7 4 C5 H2 H3 H8 CONECT C6 4 C5 N1 H4 H9 CONECT N1 3 C6 C2 H10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 H5 H6 CONECT H1 1 O42 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 N3 CONECT H6 1 N3 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C6 CONECT H10 1 N1 END HET URQ 20 HETNAM URQ (2S)-3-(carbamoylamino)-2-methylpropanoic acid FORMUL URQ C5 H10 N2 O3 RESIDUE URS 18 CONECT N1 3 C3 C7 H1N CONECT N2 3 C7 H2N2 H1N2 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 N1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 N2 S1 CONECT S1 1 C7 CONECT H1N 1 N1 CONECT H2N2 1 N2 CONECT H1N2 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET URS 18 HETNAM URS N-PHENYLTHIOUREA FORMUL URS C7 H8 N2 S1 RESIDUE URT 33 CONECT C1 4 O1 C2 O2 H1 CONECT F1 1 C3 CONECT N1 3 C4 C5 C7 CONECT O1 2 C1 C4 CONECT P1 4 O3 O4 C10 O8 CONECT C2 3 C1 C3 H2 CONECT N2 2 C6 C7 CONECT O2 2 C1 C10 CONECT C3 3 F1 C2 C4 CONECT N3 2 C5 C8 CONECT O3 2 P1 HO3 CONECT C4 4 N1 O1 C3 H4 CONECT N4 2 C8 C9 CONECT C5 3 N1 N3 C6 CONECT N5 3 C9 HN5 HN5A CONECT C6 3 N2 C5 C9 CONECT C7 3 N1 N2 H7 CONECT C8 3 N3 N4 H8 CONECT O4 1 P1 CONECT C9 3 N4 N5 C6 CONECT C10 4 P1 O2 H10 H10A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT O8 2 P1 HO8 CONECT HO8 1 O8 END HET URT 33 HETNAM URT ({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-fluoro-2,5-dihyd HETNAM 2 URT rofuran-2-yl]oxy}methyl)phosphonic acid FORMUL URT C10 H11 F1 N5 O5 P1 RESIDUE URU 66 CONECT P 4 OP1 O5' OP2 OP3 CONECT OP1 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H2 H3 CONECT C4' 4 C5' C3' O4' H4 CONECT C3' 4 C4' C6' C2' H5 CONECT C6' 4 C3' C H6 H7 CONECT C2' 4 C3' O2' C1' H8 CONECT O2' 2 C2' H9 CONECT C1' 4 C2' O4' N1 H10 CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H11 CONECT C5 3 C6 C4 H12 CONECT C4 3 C5 N3 O4 CONECT N3 3 C4 C2 H13 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT O4 1 C4 CONECT OP2 2 P H14 CONECT C 3 C6' O3 NZ' CONECT O3 1 C CONECT NZ' 3 C CZ' H15 CONECT CZ' 4 NZ' CY' H16 H17 CONECT CY' 4 CZ' CX' OY' H18 CONECT CX' 4 CY' OX' CW' H19 CONECT OX' 2 CX' H20 CONECT CW' 4 CX' OW' CV' H21 CONECT OW' 2 CW' H22 CONECT CV' 4 CW' OY' N11 H23 CONECT OY' 2 CY' CV' CONECT N11 3 CV' C16 C12 CONECT C16 3 N11 C15 H24 CONECT C15 3 C16 C14 H25 CONECT C14 3 C15 N13 O14 CONECT N13 3 C14 C12 H26 CONECT C12 3 N11 N13 O12 CONECT O12 1 C12 CONECT O14 1 C14 CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C3' CONECT H6 1 C6' CONECT H7 1 C6' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C1' CONECT H11 1 C6 CONECT H12 1 C5 CONECT H13 1 N3 CONECT H14 1 OP2 CONECT H15 1 NZ' CONECT H16 1 CZ' CONECT H17 1 CZ' CONECT H18 1 CY' CONECT H19 1 CX' CONECT H20 1 OX' CONECT H21 1 CW' CONECT H22 1 OW' CONECT H23 1 CV' CONECT H24 1 C16 CONECT H25 1 C15 CONECT H26 1 N13 CONECT OP3 2 P H1 CONECT H1 1 OP3 END HET URU 66 HETNAM URU ((2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)- HETNAM 2 URU yl)-3-(2- ((((2R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin- HETNAM 3 URU 1(2H)-yl)- 3,4-dihydroxytetrahydrofuran-2-yl)methyl)ami HETNAM 4 URU no)-2-oxoethyl)-4- hydroxytetrahydrofuran-2-yl)methyl p HETNAM 5 URU hosphate FORMUL URU C20 H26 N5 O14 P1 RESIDUE URX 40 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' C6' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' C8' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 C2' C7' C8' H6' CONECT C7' 4 C6' H7' H7'A H7'B CONECT C8' 4 C4' C6' H8' H8'A CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HN3 1 N3 END HET URX 40 HETNAM URX [(1R,3R,4R,5R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2 HETNAM 2 URX H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl] HETNAM 3 URX methyl dihydrogen phosphate FORMUL URX C12 H17 N2 O8 P1 RESIDUE US1 33 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' S H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT S 2 C3' HS CONECT HO3P 1 O3P CONECT HO1P 1 O1P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HS 1 S END HET US1 33 HETNAM US1 2'-DEOXY-3'-THIOURIDINE 5'-(DIHYDROGEN PHOSPHATE) FORMUL US1 C9 H13 N2 O7 P1 S1 RESIDUE US2 37 CONECT P 4 O5' O1P O2P O3P CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 S5 CONECT S5 2 C5 C5A CONECT C5A 4 S5 H15A H25A H35A CONECT C1' 4 N1 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' H12' H22' CONECT C5' 4 C4' O5' H15' H25' CONECT O5' 2 P C5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H15A 1 C5A CONECT H25A 1 C5A CONECT H35A 1 C5A CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT O3P 2 P HO3P CONECT HO2P 1 O2P CONECT HO3P 1 O3P END HET US2 37 HETSYN US2 5-SMe-deoxyuridine-5'-phosphate HETNAM US2 2'-deoxy-5-(methylsulfanyl)uridine 5'-(dihydrogen phosp HETNAM 2 US2 hate) FORMUL US2 C10 H15 N2 O8 P1 S1 RESIDUE US3 36 CONECT P 4 OP3 OP2 O5' OP1 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 SE2 N3 CONECT SE2 2 C2 HSE2 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT OP3 2 P HOP3 CONECT C2' 4 C1' C3' H2' H2'A CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C5A 4 C5 H5A H5AA H5AB CONECT H6 1 C6 CONECT H1' 1 C1' CONECT HOP3 1 OP3 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HOP2 1 OP2 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT HSE2 1 SE2 CONECT OP1 1 P END HET US3 36 HETSYN US3 2-Se-Thymidine-5'-phosphate HETNAM US3 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 US3 -5-methyl-2-selanylpyrimidin-4(1H)-one FORMUL US3 C10 H15 N2 O7 P1 Se1 RESIDUE US4 68 CONECT P 4 O1P O2P O5' O3P CONECT O1P 2 P H27 CONECT O2P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H15' H25' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H12' H22' CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C4' C1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H15M H25M H35M CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O3' 2 C3' C7' CONECT C7' 4 O3' O8' H17' H27' CONECT O8' 2 C7' C9' CONECT C9' 4 O8' CU' H19' H29' CONECT CU' 4 C9' CY' OV' HU' CONECT CY' 4 CU' OZ' CX' HY' CONECT OZ' 2 CY' HOZ' CONECT CX' 4 CY' CW' H1X' H2X' CONECT CW' 4 CX' OV' N19 HW' CONECT OV' 2 CU' CW' CONECT N19 3 CW' C14 C18 CONECT C14 3 N19 N13 C15 CONECT N13 2 C14 C12 CONECT C12 3 N13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 N11 N16 C15 CONECT N16 3 C16 H116 H216 CONECT C15 3 C14 C16 N17 CONECT N17 2 C15 C18 CONECT C18 3 N19 N17 H18 CONECT H15' 1 C5' CONECT H25' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H15M 1 C5M CONECT H25M 1 C5M CONECT H35M 1 C5M CONECT H6 1 C6 CONECT H17' 1 C7' CONECT H27' 1 C7' CONECT H19' 1 C9' CONECT H29' 1 C9' CONECT HU' 1 CU' CONECT HY' 1 CY' CONECT HOZ' 1 OZ' CONECT H1X' 1 CX' CONECT H2X' 1 CX' CONECT HW' 1 CW' CONECT H12 1 C12 CONECT H116 1 N16 CONECT H216 1 N16 CONECT H18 1 C18 CONECT O3P 2 P HO3P CONECT H27 1 O1P CONECT HO3P 1 O3P END HET US4 68 HETNAM US4 [(2R,3S,5R)-3-({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3 HETNAM 2 US4 -hydroxytetrahydrofuran-2-yl]methoxy}methoxy)-5-(5-meth HETNAM 3 US4 yl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofu HETNAM 4 US4 ran-2-yl]methyl dihydrogen phosphate FORMUL US4 C21 H28 N7 O11 P1 RESIDUE US5 34 CONECT P 4 OP3 O2P O5' OP1 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 SE4 C5 CONECT SE4 2 C4 HSE4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT OP3 2 P HOP3 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT HOP3 1 OP3 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HSE4 1 SE4 CONECT OP1 1 P END HET US5 34 HETSYN US5 4-Se-ribouridine-5'-phosphate HETNAM US5 1-(5-O-phosphono-beta-D-ribofuranosyl)-4-selanylpyrimid HETNAM 2 US5 in-2(1H)-one FORMUL US5 C9 H13 N2 O8 P1 Se1 RESIDUE USC 26 CONECT CAG 4 SCT HAG HAGA HAGB CONECT OAI 1 CBX CONECT OAJ 1 CBY CONECT OAO 1 SCT CONECT OAP 1 SCT CONECT CBG 3 CCF CCG HBG CONECT CBH 3 CCF CCH HBH CONECT CBI 3 CCG CCH HBI CONECT O2 2 CBX HNBR CONECT O1 2 CBY HNBT CONECT NBU 3 CCF SCT HNBU CONECT CBX 3 OAI O2 CCG CONECT CBY 3 OAJ O1 CCH CONECT CCF 3 CBG CBH NBU CONECT CCG 3 CBG CBI CBX CONECT CCH 3 CBH CBI CBY CONECT SCT 4 CAG OAO OAP NBU CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HNBR 1 O2 CONECT HNBT 1 O1 CONECT HNBU 1 NBU END HET USC 26 HETNAM USC 5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid FORMUL USC C9 H9 N1 O6 S1 RESIDUE USM 37 CONECT OP2 2 P HOP2 CONECT P 4 OP2 OP1 OP3 O5' CONECT OP1 1 P CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT C2' 4 S2' C1' C3' H2' CONECT S2' 2 C2' C2A CONECT C2A 4 S2' H2A H2AA H2AB CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2' 1 C2' CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HN3 1 N3 END HET USM 37 HETNAM USM 2'-S-methyl-2'-thiouridine 5'-(dihydrogen phosphate) FORMUL USM C10 H15 N2 O8 P1 S1 RESIDUE USQ 63 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1D 4 N1 C2D O4D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2' CONECT C3D 4 C2D C4D O3D H3D CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT O3D 2 C3D HO3' CONECT C5D 4 C4D O5D H5'1 H5'2 CONECT O5D 2 C5D PA CONECT PA 4 O5D O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PB C1' CONECT C1' 4 O3B C2' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' S H6'1 H6'2 CONECT O2' 2 C2' HO2A CONECT O3' 2 C3' HO3A CONECT O4' 2 C4' HO4' CONECT O5' 2 C1' C5' CONECT S 4 C6' O1S O2S O3S CONECT O1S 1 S CONECT O2S 2 S HXT CONECT O3S 1 S CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HO2' 1 O2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT HO3' 1 O3D CONECT H5'1 1 C5D CONECT H5'2 1 C5D CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HO2A 1 O2' CONECT HO3A 1 O3' CONECT HO4' 1 O4' CONECT HXT 1 O2S END HET USQ 63 HETNAM USQ SULFOQUINOVOSE-URIDINE-C1,5'-DIPHOSPHATE FORMUL USQ C15 H24 N2 O19 P2 S1 RESIDUE UTH 55 CONECT C01 4 C02 H011 H012 H013 CONECT C02 3 C01 N01 C05 CONECT N01 2 C02 O01 CONECT O01 2 N01 C03 CONECT C03 3 O01 C04 C05 CONECT C04 4 C03 H041 H042 H043 CONECT C05 3 C02 C03 C06 CONECT C06 3 C05 C07 N51 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 C23 CONECT C10 3 C09 N02 C21 CONECT N02 3 C10 C11 H02 CONECT C11 3 N02 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 C16 C18 C19 C20 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT C20 4 C17 H201 H202 H203 CONECT C21 3 C10 C22 C1 CONECT C22 3 C21 N1 H22 CONECT N1 2 C22 C23 CONECT C23 3 C09 N1 N51 CONECT C1 3 C21 O02 O1 CONECT O02 2 C1 HA CONECT O1 1 C1 CONECT N51 2 C06 C23 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H043 1 C04 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H02 1 N02 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT HA 1 O02 END HET UTH 55 HETNAM UTH 4-((2-(TERT-BUTYL)PHENYL)AMINO)-7-(3,5-dimethylisoxazol HETNAM 2 UTH -4-yl)-1,8-naphthyridine-3-carboxylic acid FORMUL UTH C24 H24 N4 O3 RESIDUE UTP 44 CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O3A 2 PA PB CONECT O5' 2 PA C5' CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H1B CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG H1G CONECT O2G 1 PG CONECT O3G 2 PG H3G CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N1 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HB CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 H5 CONECT H2A 1 O2A CONECT H1B 1 O1B CONECT H1G 1 O1G CONECT H3G 1 O3G CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5 1 C5 END HET UTP 44 HETNAM UTP URIDINE 5'-TRIPHOSPHATE FORMUL UTP C9 H15 N2 O15 P3 RESIDUE UU4 29 CONECT N 3 CA H1 H2 CONECT CA 4 N C C3 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT C3 4 CA C4 H5 H6 CONECT C4 4 C3 N2 H7 H8 CONECT N2 3 C4 C5 H9 CONECT C5 3 N2 C6 O2 CONECT C6 4 C5 H10 N3 C7 CONECT O2 1 C5 CONECT OXT 2 C HXT CONECT H1 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 N2 CONECT H10 1 C6 CONECT HXT 1 OXT CONECT N3 3 C6 H11 H12 CONECT C7 4 C6 O4 H131 H14 CONECT O4 2 C7 H15 CONECT H11 1 N3 CONECT H12 1 N3 CONECT H131 1 C7 CONECT H14 1 C7 CONECT H15 1 O4 END HET UU4 29 HETNAM UU4 (2S)-2-amino-4-(L-serylamino)butanoic acid FORMUL UU4 C7 H15 N3 O4 RESIDUE UU5 22 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG H5 H6 CONECT CG 4 CB ND H7 H8 CONECT ND 3 CG CE H9 CONECT CE 3 ND CF OE CONECT CF 3 CE H10 O2 CONECT OE 1 CE CONECT O1 2 C H13 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CG CONECT H8 1 CG CONECT H9 1 ND CONECT H10 1 CF CONECT H13 1 O1 CONECT O2 1 CF END HET UU5 22 HETNAM UU5 (2S)-2-amino-4-[(oxoacetyl)amino]butanoic acid FORMUL UU5 C6 H10 N2 O4 RESIDUE UUL 31 CONECT C16 3 C19 C10 H1 CONECT C19 3 C16 C12 H2 CONECT C12 3 C19 O20 C18 CONECT O20 2 C12 H3 CONECT C18 3 C12 C17 H4 CONECT C17 3 C18 C10 H5 CONECT C10 3 C16 C17 N6 CONECT N6 3 C10 C2 H6 CONECT C2 3 N6 N1 S4 CONECT N1 2 C2 C3 CONECT S4 2 C2 C5 CONECT C5 3 S4 C3 H7 CONECT C3 3 N1 C5 C7 CONECT C7 3 C3 C8 C9 CONECT C8 3 C7 C14 H8 CONECT C14 3 C8 C11 H9 CONECT C11 3 C14 CL C13 CONECT CL 1 C11 CONECT C13 3 C11 C9 H10 CONECT C9 3 C7 C13 H11 CONECT H1 1 C16 CONECT H2 1 C19 CONECT H3 1 O20 CONECT H4 1 C18 CONECT H5 1 C17 CONECT H6 1 N6 CONECT H7 1 C5 CONECT H8 1 C8 CONECT H9 1 C14 CONECT H10 1 C13 CONECT H11 1 C9 END HET UUL 31 HETNAM UUL 4-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}phenol FORMUL UUL C15 H11 Cl1 N2 O1 S1 RESIDUE UVC 33 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 N3 O2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' V CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' O4' C5' H4' CONECT O3' 2 C3' V CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT O1V 2 V HOV1 CONECT O2V 1 V CONECT O3V 2 V HOV3 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT HOV1 1 O1V CONECT HOV3 1 O3V END HET UVC 33 HETNAM UVC URIDINE-2',3'-VANADATE FORMUL UVC C9 H12 N2 O9 V1 RESIDUE UVW 13 CONECT C1 3 O1 C1M O2 CONECT O1 1 C1 CONECT C1M 4 C1 H1M1 H1M2 H1M3 CONECT O2 2 C1 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET UVW 13 HETNAM UVW ACETYLPHOSPHATE FORMUL UVW C2 H5 O5 P1 RESIDUE UVX 38 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' C6' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' C8' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 3 C2' C7' C8' CONECT C7' 3 C6' H7' H7'A CONECT C8' 4 C4' C6' H8' H8'A CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HN3 1 N3 END HET UVX 38 HETNAM UVX [(1R,3R,4R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)- HETNAM 2 UVX yl)-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]hept-1-y HETNAM 3 UVX l]methyl dihydrogen phosphate FORMUL UVX C12 H15 N2 O8 P1 RESIDUE UW1 49 CONECT CAA 4 CAM H1 H2 H3 CONECT CAM 4 CAA OAP H4 H5 CONECT OAP 2 CAM CAR CONECT CAR 3 OAP CAK CAH CONECT CAK 3 CAR CAX H6 CONECT CAH 3 CAR CAI H7 CONECT CAI 3 CAH CAW H8 CONECT CAW 3 CAI CAL CAX CONECT CAL 3 CAW CAS H9 CONECT CAX 3 CAK CAW NAN CONECT NAN 2 CAX CAJ CONECT CAJ 3 NAN CAS H10 CONECT CAS 3 CAL CAJ CAU CONECT CAU 3 CAS NAO CAV CONECT NAO 2 CAU NAY CONECT NAY 3 NAO CAZ CAT CONECT CAZ 4 NAY CAC CAD CAB CONECT CAC 4 CAZ H11 H12 H13 CONECT CAD 4 CAZ H14 H15 H16 CONECT CAB 4 CAZ H17 H18 H19 CONECT CAT 3 NAY NAF CAV CONECT NAF 3 CAT H20 H21 CONECT CAV 3 CAU CAT CAQ CONECT CAQ 3 CAV OAG NAE CONECT OAG 1 CAQ CONECT NAE 3 CAQ H22 H23 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAK CONECT H7 1 CAH CONECT H8 1 CAI CONECT H9 1 CAL CONECT H10 1 CAJ CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAD CONECT H15 1 CAD CONECT H16 1 CAD CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAB CONECT H20 1 NAF CONECT H21 1 NAF CONECT H22 1 NAE CONECT H23 1 NAE END HET UW1 49 HETNAM UW1 5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyraz HETNAM 2 UW1 ole-4-carboxamide FORMUL UW1 C19 H23 N5 O2 RESIDUE UW2 51 CONECT O 2 C6 H1 CONECT C6 4 O C7 C8 C5 CONECT C7 4 C6 H2 H3 H4 CONECT C8 4 C6 H5 H6 H7 CONECT C5 4 C6 N3 H8 H9 CONECT N3 3 C5 C2 N2 CONECT C2 3 N3 N1 C3 CONECT N1 2 C2 C1 CONECT C1 3 N1 N H10 CONECT N 2 C1 C CONECT N2 2 N3 C4 CONECT C4 3 N2 C3 C9 CONECT C3 3 C2 C4 C CONECT C 3 N C3 N5 CONECT N5 3 C H11 H12 CONECT C9 3 C4 C14 C10 CONECT C14 3 C9 C13 H13 CONECT C13 3 C14 C15 C12 CONECT C15 3 C13 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 O1 N4 CONECT O1 2 C17 C18 CONECT C18 4 O1 C20 C19 H16 CONECT C20 4 C18 C19 H17 H18 CONECT C19 4 C18 C20 H19 H20 CONECT N4 2 C17 C12 CONECT C12 3 C13 N4 C11 CONECT C11 3 C12 C10 H21 CONECT C10 3 C9 C11 H22 CONECT H1 1 O CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C1 CONECT H11 1 N5 CONECT H12 1 N5 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C11 CONECT H22 1 C10 END HET UW2 51 HETNAM UW2 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyraz HETNAM 2 UW2 olo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol FORMUL UW2 C21 H22 N6 O2 RESIDUE UW3 57 CONECT CAM 4 CAN CAL H1 H2 CONECT CAN 4 CAM CAO H3 H4 CONECT CAO 4 CAN CAL H5 H6 CONECT CAL 4 CAM CAO OAK H7 CONECT OAK 2 CAL CAC CONECT CAC 3 OAK CAD CAB CONECT CAD 3 CAC CAE H8 CONECT CAB 3 CAC CAA H9 CONECT CAA 3 CAB CAF H10 CONECT CAF 3 CAA CAJ CAE CONECT CAJ 3 CAF CAI H11 CONECT CAE 3 CAD CAF NAG CONECT NAG 2 CAE CAH CONECT CAH 3 NAG CAI H12 CONECT CAI 3 CAJ CAH CAP CONECT CAP 3 CAI NAT CAQ CONECT NAT 2 CAP NAS CONECT CAQ 3 CAP CAW CAR CONECT CAW 3 CAQ OAY NAX CONECT OAY 1 CAW CONECT NAX 3 CAW H13 H14 CONECT CAR 3 CAQ NAV NAS CONECT NAV 3 CAR H15 H16 CONECT NAS 3 NAT CAR CAU CONECT CAU 4 NAS CAZ CBD H17 CONECT CAZ 4 CAU CBA H18 H19 CONECT CBA 4 CAZ CBB H20 H21 CONECT CBB 4 CBA CBC H22 H23 CONECT CBC 4 CBB CBD H24 H25 CONECT CBD 4 CAU CBC H26 H27 CONECT H1 1 CAM CONECT H2 1 CAM CONECT H3 1 CAN CONECT H4 1 CAN CONECT H5 1 CAO CONECT H6 1 CAO CONECT H7 1 CAL CONECT H8 1 CAD CONECT H9 1 CAB CONECT H10 1 CAA CONECT H11 1 CAJ CONECT H12 1 CAH CONECT H13 1 NAX CONECT H14 1 NAX CONECT H15 1 NAV CONECT H16 1 NAV CONECT H17 1 CAU CONECT H18 1 CAZ CONECT H19 1 CAZ CONECT H20 1 CBA CONECT H21 1 CBA CONECT H22 1 CBB CONECT H23 1 CBB CONECT H24 1 CBC CONECT H25 1 CBC CONECT H26 1 CBD CONECT H27 1 CBD END HET UW3 57 HETNAM UW3 5-amino-3-[7-(cyclobutyloxy)quinolin-3-yl]-1-cyclohexyl HETNAM 2 UW3 -1H-pyrazole-4-carboxamide FORMUL UW3 C23 H27 N5 O2 RESIDUE UW9 61 CONECT CAB 4 CBB H1 H2 H3 CONECT CBB 4 CAB CAC CBC H4 CONECT CAC 4 CBB H5 H6 H7 CONECT CBC 4 CBB NBD CAO H8 CONECT NBD 3 CBC CAD CAE CONECT CAD 4 NBD H10 H11 H12 CONECT CAE 4 NBD H13 H14 H15 CONECT CAO 4 CBC NBE H16 H17 CONECT NBE 3 CAO NAR C4 CONECT NAR 2 NBE CAW CONECT C4 3 NBE N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H18 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAF C5 CONECT NAF 3 C6 H19 H20 CONECT C5 3 C4 C6 CAW CONECT CAW 3 NAR C5 CAU CONECT CAU 3 CAW CAM CAH CONECT CAM 3 CAU CAY H21 CONECT CAH 3 CAU CAJ H22 CONECT CAJ 3 CAH CAX H23 CONECT CAX 3 CAJ CAL CAY CONECT CAL 3 CAX CAT H24 CONECT CAY 3 CAM CAX CAI CONECT CAI 3 CAY CAG H25 CONECT CAG 3 CAI CAT H26 CONECT CAT 3 CAL CAG OAS CONECT OAS 2 CAT CAN CONECT CAN 4 OAS CAA H27 H28 CONECT CAA 4 CAN H29 H30 H31 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CBB CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CBC CONECT H10 1 CAD CONECT H11 1 CAD CONECT H12 1 CAD CONECT H13 1 CAE CONECT H14 1 CAE CONECT H15 1 CAE CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 C2 CONECT H19 1 NAF CONECT H20 1 NAF CONECT H21 1 CAM CONECT H22 1 CAH CONECT H23 1 CAJ CONECT H24 1 CAL CONECT H25 1 CAI CONECT H26 1 CAG CONECT H27 1 CAN CONECT H28 1 CAN CONECT H29 1 CAA CONECT H30 1 CAA CONECT H31 1 CAA END HET UW9 61 HETNAM UW9 1-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynap HETNAM 2 UW9 hthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL UW9 C24 H30 N6 O1 RESIDUE UWA 50 CONECT CAL 4 CAK H1 H2 H3 CONECT CAK 4 CAL CAM CAJ H4 CONECT CAM 4 CAK H5 H6 H7 CONECT CAJ 4 CAK NAG H8 H9 CONECT NAG 3 CAJ NAH C4 CONECT NAH 2 NAG CAI CONECT C4 3 NAG N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H10 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAN C5 CONECT NAN 3 C6 H11 H12 CONECT C5 3 C4 C6 CAI CONECT CAI 3 NAH C5 CAO CONECT CAO 3 CAI CAT CAP CONECT CAT 3 CAO CAS H13 CONECT CAS 3 CAT CAX CAR CONECT CAX 3 CAS CAW H14 CONECT CAW 3 CAX OAY CAV CONECT OAY 2 CAW CAZ CONECT CAZ 4 OAY CBA H15 H16 CONECT CBA 4 CAZ H17 H18 H19 CONECT CAV 3 CAW CAU H20 CONECT CAU 3 CAV CAR H21 CONECT CAR 3 CAS CAU CAQ CONECT CAQ 3 CAR CAP H22 CONECT CAP 3 CAO CAQ H23 CONECT H1 1 CAL CONECT H2 1 CAL CONECT H3 1 CAL CONECT H4 1 CAK CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAJ CONECT H9 1 CAJ CONECT H10 1 C2 CONECT H11 1 NAN CONECT H12 1 NAN CONECT H13 1 CAT CONECT H14 1 CAX CONECT H15 1 CAZ CONECT H16 1 CAZ CONECT H17 1 CBA CONECT H18 1 CBA CONECT H19 1 CBA CONECT H20 1 CAV CONECT H21 1 CAU CONECT H22 1 CAQ CONECT H23 1 CAP END HET UWA 50 HETNAM UWA 3-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)-1H-pyraz HETNAM 2 UWA olo[3,4-d]pyrimidin-4-amine FORMUL UWA C21 H23 N5 O1 RESIDUE UWB 56 CONECT N5 3 C H1 H2 CONECT C 3 N5 C3 N CONECT C3 3 C C4 C2 CONECT C4 3 C3 N2 C11 CONECT N2 2 C4 N3 CONECT N3 3 N2 C5 C2 CONECT C5 4 N3 C6 H3 H4 CONECT C6 4 C5 C10 C7 H5 CONECT C10 4 C6 C9 H6 H7 CONECT C9 4 C10 N4 H8 H9 CONECT N4 3 C9 C8 H10 CONECT C8 4 N4 C7 H12 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C2 3 C3 N3 N1 CONECT N1 2 C2 C1 CONECT C1 3 N1 N H16 CONECT N 2 C C1 CONECT C11 3 C4 C16 C12 CONECT C16 3 C11 C15 H17 CONECT C15 3 C16 C17 C14 CONECT C17 3 C15 C18 H18 CONECT C18 3 C17 O C19 CONECT O 2 C18 C21 CONECT C21 4 O C22 H19 H20 CONECT C22 4 C21 H21 H22 H23 CONECT C19 3 C18 C20 H24 CONECT C20 3 C19 C14 H25 CONECT C14 3 C15 C20 C13 CONECT C13 3 C14 C12 H26 CONECT C12 3 C11 C13 H27 CONECT H1 1 N5 CONECT H2 1 N5 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 N4 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C1 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C13 CONECT H27 1 C12 END HET UWB 56 HETNAM UWB 3-(7-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H HETNAM 2 UWB -pyrazolo[3,4-d]pyrimidin-4-amine FORMUL UWB C23 H26 N6 O1 RESIDUE UWN 82 CONECT N3 3 CBD CBF H1 CONECT N4 3 CAX CBB C3 CONECT N2 3 CAY CAZ CBC CONECT N1 3 CAU CAV CBI CONECT OAA 1 CBB CONECT OAB 1 CBC CONECT CAE 3 CAG H3 C1 CONECT CAF 3 CBD H6 C2 CONECT CAG 3 CAE CBD H9 CONECT CAH 3 CAI CBE H10 CONECT CAI 3 CAH CBG H11 CONECT CAJ 3 CBE CBF H12 CONECT CAM 4 CAN CAU H13 H14 CONECT CAN 4 CAM CAV H15 H16 CONECT CAQ 4 CAY CBI H17 H18 CONECT CAR 4 CAZ CBI H19 H20 CONECT CAU 4 N1 CAM H21 H22 CONECT CAV 4 N1 CAN H23 H24 CONECT CAX 4 N4 H25 H26 C5 CONECT CAY 4 N2 CAQ H28 H29 CONECT CAZ 4 N2 CAR H30 H31 CONECT CBB 3 N4 OAA CBE CONECT CBC 3 N2 OAB CBG CONECT CBD 3 N3 CAF CAG CONECT CBE 3 CAH CAJ CBB CONECT CBF 3 N3 CAJ CBG CONECT CBG 3 CAI CBC CBF CONECT CBI 4 N1 CAQ CAR H32 CONECT H1 1 N3 CONECT H3 1 CAE CONECT H6 1 CAF CONECT H9 1 CAG CONECT H10 1 CAH CONECT H11 1 CAI CONECT H12 1 CAJ CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 CAN CONECT H16 1 CAN CONECT H17 1 CAQ CONECT H18 1 CAQ CONECT H19 1 CAR CONECT H20 1 CAR CONECT H21 1 CAU CONECT H22 1 CAU CONECT H23 1 CAV CONECT H24 1 CAV CONECT H25 1 CAX CONECT H26 1 CAX CONECT H28 1 CAY CONECT H29 1 CAY CONECT H30 1 CAZ CONECT H31 1 CAZ CONECT H32 1 CBI CONECT C1 3 CAE C2 H2 CONECT C2 3 CAF C1 H4 CONECT C3 4 N4 C4 H5 H7 CONECT C4 4 C3 C6 H8 H27 CONECT C5 4 CAX C6 H33 H34 CONECT C6 4 C4 C5 N5 H35 CONECT H2 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H27 1 C4 CONECT H33 1 C5 CONECT H34 1 C5 CONECT C8 4 C9 N5 H36 H37 CONECT C9 4 C8 C10 H38 H39 CONECT C10 4 C9 C7 H40 H41 CONECT C7 4 C10 N5 H42 H43 CONECT N5 3 C6 C8 C7 CONECT H35 1 C6 CONECT H36 1 C8 CONECT H37 1 C8 CONECT H38 1 C9 CONECT H39 1 C9 CONECT H40 1 C10 CONECT H41 1 C10 CONECT H42 1 C7 CONECT H43 1 C7 END HET UWN 82 HETNAM UWN [2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-y HETNAM 2 UWN l)piperidin-1-yl]methanone} FORMUL UWN C32 H43 N5 O2 RESIDUE UWU 28 CONECT C16 3 C15 C11 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C4 CONECT C4 3 C11 C3 C4A CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O2 O8 CONECT O2 1 C2 CONECT O8 2 C2 C8A CONECT C8A 3 O8 C8 C4A CONECT C8 3 C8A C7 H8 CONECT C4A 3 C4 C8A C5 CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 CL C7 CONECT CL 1 C6 CONECT C7 3 C8 C6 O7 CONECT O7 2 C7 H7 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H7 1 O7 END HET UWU 28 HETNAM UWU 6-chloranyl-7-oxidanyl-4-phenyl-chromen-2-one FORMUL UWU C15 H9 Cl1 O3 RESIDUE UX9 102 CONECT C1 3 O2 C3 N6 CONECT O2 1 C1 CONECT C3 4 C1 C4 C18 C21 CONECT C4 4 C3 C5 O17 H4 CONECT C5 4 C4 N6 H5 H5A CONECT N6 3 C1 C5 C7 CONECT C7 4 N6 C8 C11 H7 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 C10 C13 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C7 C10 O12 H11 CONECT O12 2 C11 HO12 CONECT C13 3 C9 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C8 C15 H16 CONECT O17 2 C4 HO17 CONECT C18 4 C3 C19 H18 H18A CONECT C19 4 C18 N36 H19 H19A CONECT C21 4 C3 C22 H21 H21A CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 3 C29 C50 C54 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C35 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C35 4 C32 N36 H35 H35A CONECT N36 3 C19 C35 N37 CONECT N37 3 N36 C38 HN37 CONECT C38 3 N37 C39 O49 CONECT C39 4 C38 N40 C45 H39 CONECT N40 3 C39 C41 HN40 CONECT C41 3 N40 O42 O44 CONECT O42 2 C41 C43 CONECT C43 4 O42 H43 H43A H43B CONECT O44 1 C41 CONECT C45 4 C39 C46 C47 C48 CONECT C46 4 C45 H46 H46A H46B CONECT C47 4 C45 H47 H47A H47B CONECT C48 4 C45 H48 H48A H48B CONECT O49 1 C38 CONECT C50 3 C28 C51 H50 CONECT C51 3 C50 N52 H51 CONECT N52 2 C51 C53 CONECT C53 3 N52 C54 H53 CONECT C54 3 C28 C53 H54 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT HN37 1 N37 CONECT H39 1 C39 CONECT HN40 1 N40 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 END HET UX9 102 HETNAM UX9 methyl [(2S)-1-{2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S HETNAM 2 UX9 ,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolid HETNAM 3 UX9 in-3-yl}ethyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3, HETNAM 4 UX9 3-dimethyl-1-oxobutan-2-yl]carbamate FORMUL UX9 C42 H49 N5 O6 RESIDUE UXH 30 CONECT N1 2 C2 C6 CONECT CL1 1 C8 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C17 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C14 CONECT C7 3 C2 C8 N11 CONECT C8 3 CL1 C7 C9 CONECT C9 3 C8 C10 N13 CONECT C10 3 C3 C9 N18 CONECT N11 3 C7 HN11 HN1A CONECT N13 3 C9 HN13 HN1B CONECT C14 3 C6 N15 O16 CONECT N15 3 C14 HN15 HN1C CONECT O16 1 C14 CONECT C17 3 C4 N18 O19 CONECT N18 3 C10 C17 C20 CONECT O19 1 C17 CONECT C20 4 N18 H20 H20A H20B CONECT H5 1 C5 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN13 1 N13 CONECT HN1B 1 N13 CONECT HN15 1 N15 CONECT HN1C 1 N15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET UXH 30 HETNAM UXH 6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[ HETNAM 2 UXH 4,3,2-de]quinoline-4-carboxamide FORMUL UXH C12 H10 Cl1 N5 O2 RESIDUE UZ9 86 CONECT C1 4 C2 C10 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 3 C2 C4 O1 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD HGC1 HGC2 CONECT CD 4 CG CE HDC1 HDC2 CONECT CE 4 CD NZ HEC1 HEC2 CONECT NZ 3 CE C24 HZ CONECT C24 3 NZ O2 C23 CONECT O2 1 C24 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C20 H221 H222 CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C13 4 C17 C12 C18 C14 CONECT C12 4 C13 C11 H121 H122 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C16 C14 H151 H152 CONECT C8 4 C14 C7 C9 H8 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C9 4 C8 C11 C10 H9 CONECT C11 4 C12 C9 H111 H112 CONECT C10 4 C1 C5 C9 C19 CONECT C19 4 C10 H191 H192 H193 CONECT O1 1 C3 CONECT C 3 CA O OXT CONECT O 2 C H CONECT OXT 1 C CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HGC1 1 CG CONECT HGC2 1 CG CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HEC1 1 CE CONECT HEC2 1 CE CONECT HZ 1 NZ CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H 1 O END HET UZ9 86 HETNAM UZ9 (2S)-2-AMINO-6-({(4R)-4-[(10R,13S)-10,13-DIMETHYL-3-OXO HETNAM 2 UZ9 HEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANO HETNAM 3 UZ9 YL}AMINO)HEXANOIC ACID FORMUL UZ9 C30 H50 N2 O4 RESIDUE UZR 36 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' N3' H2' CONECT C3' 4 C2' O3' C4' H3' CONECT N3' 2 C2' N4' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT N4' 2 N3' N5' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT N5' 2 N4' HN5' CONECT O5' 2 P C5' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HN5' 1 N5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET UZR 36 HETNAM UZR 2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-uridine-5'-monop HETNAM 2 UZR hosphate FORMUL UZR C9 H13 N5 O8 P1 1+ RESIDUE V 1 END HET V 1 HETNAM V VANADIUM ION FORMUL V V1 3+ RESIDUE V02 51 CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAU 4 CAA CAV HAU1 HAU2 CONECT CAV 3 CAU CAK CAQ CONECT CAK 3 CAV CAJ HAK CONECT CAQ 3 CAV CAY HAQ CONECT CAY 3 CAQ CAP CAZ CONECT CAP 3 CAY CAJ HAP CONECT CAJ 3 CAK CAP HAJ CONECT CAZ 4 CAY CAX SAT CAW CONECT CAN 3 CAH CAX HAN CONECT CAH 3 CAN CAE HAH CONECT CAE 3 CAH CAI HAE CONECT CAI 3 CAE CAO HAI CONECT CAO 3 CAI CAX HAO CONECT CAX 3 CAZ CAN CAO CONECT SAT 2 CAZ CAS CONECT CAS 4 SAT CAR HAS1 HAS2 CONECT CAR 4 CAS NAB HAR1 HAR2 CONECT NAB 3 CAR HAB1 HAB2 CONECT CAG 3 CAM CAD HAG CONECT CAM 3 CAG CAW HAM CONECT CAW 3 CAZ CAM CAL CONECT CAL 3 CAW CAF HAL CONECT CAF 3 CAL CAD OAC CONECT CAD 3 CAG CAF HAD CONECT OAC 2 CAF HAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAQ 1 CAQ CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAD 1 CAD CONECT HAC 1 OAC CONECT HAG 1 CAG END HET V02 51 HETNAM V02 3-[(R)-2-azanylethylsulfanyl-(3-ethylphenyl)-phenyl-met HETNAM 2 V02 hyl]phenol FORMUL V02 C23 H25 N1 O1 S1 RESIDUE V04 39 CONECT C1 3 C2 C4 C14 CONECT F1 1 C13 CONECT I1 1 C11 CONECT N1 3 N2 C6 HN1 CONECT O1 1 C14 CONECT C2 3 C1 C3 H2 CONECT N2 2 N1 C7 CONECT O2 2 N4 C15 CONECT C3 3 C2 C6 H3 CONECT N3 3 C4 C8 HN3 CONECT O3 2 C16 HO3 CONECT C4 3 C1 N3 C5 CONECT N4 3 O2 C14 HN4 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C3 C5 CONECT C7 3 N2 C5 H7 CONECT C8 3 N3 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 I1 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 F1 C8 C12 CONECT C14 3 C1 O1 N4 CONECT C15 4 O2 C16 H15 H15A CONECT C16 4 O3 C15 H16 H16A CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN1 1 N1 END HET V04 39 HETNAM V04 4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H HETNAM 2 V04 -indazole-5-carboxamide FORMUL V04 C16 H14 F1 I1 N4 O3 RESIDUE V10 46 CONECT O 2 C H CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CAJ HBC1 HBC2 CONECT CAJ 4 CB CAL HAJ1 HAJ2 CONECT CAL 4 CAJ CAT HAL1 HAL2 CONECT CAT 3 CAL OAE NAO CONECT OAE 1 CAT CONECT NAO 3 CAT CAW HAO CONECT CAW 4 NAO CAK CAU HAW CONECT CAK 4 CAW SAI HAK1 HAK2 CONECT SAI 2 CAK HAI CONECT CAU 3 CAW OAF OAP CONECT OAF 1 CAU CONECT OAP 2 CAU CAX CONECT CAX 4 OAP CAS CAN HAX CONECT CAS 3 CAX OAD OAH CONECT OAD 2 CAS HAD CONECT OAH 1 CAS CONECT CAN 4 CAX SAQ HAN1 HAN2 CONECT SAQ 2 CAN CAA CONECT CAA 4 SAQ HAA1 HAA2 HAA3 CONECT H 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAO 1 NAO CONECT HAW 1 CAW CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAI 1 SAI CONECT HAX 1 CAX CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAD 1 OAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET V10 46 HETNAM V10 N^6^-[(1R)-2-[(1R)-1-carboxy-2-(methylsulfanyl)ethoxy]- HETNAM 2 V10 2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine FORMUL V10 C13 H22 N2 O7 S2 RESIDUE V11 51 CONECT O2 1 C1 CONECT C1 3 O2 C2 O1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT O1 2 C1 C8 CONECT C8 4 O1 C12 C9 H8 CONECT C12 4 C8 C11 H121 H122 CONECT C11 4 C12 C13 N H11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C10 H141 H142 CONECT C10 4 C14 C9 N H10 CONECT C9 4 C8 C10 H91C H92C CONECT N 3 C11 C10 C15 CONECT C15 4 N C16 H151 H152 CONECT C16 4 C15 O3 C17 H16 CONECT O3 2 C16 HA CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT HA 1 O3 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 END HET V11 51 HETNAM V11 [(1S,5R)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-AZABICYCLO HETNAM 2 V11 [3.2.1]OCTAN-3-YL] BENZOATE FORMUL V11 C22 H25 N1 O3 RESIDUE V12 49 CONECT OAC 1 CAV CONECT CAV 3 OAC NAO NBD CONECT NAO 2 CAV CAT CONECT CAT 3 NAO NAA CAF CONECT NAA 3 CAT HAA1 HAA2 CONECT CAF 3 CAT CAG HAF CONECT CAG 3 CAF NBD HAG CONECT NBD 3 CAV CAG CBC CONECT CBC 4 NBD OAS CBA HBC CONECT OAS 2 CBC CB0 CONECT CBA 4 CBC OAE CAZ HBA CONECT OAE 2 CBA HAE CONECT CAZ 4 CBA OAD CB0 HAZ CONECT OAD 2 CAZ HAD CONECT CB0 4 OAS CAZ CAN HB0 CONECT CAN 4 CB0 NAQ HAN1 HAN2 CONECT NAQ 3 CAN CAU HAQ CONECT CAU 3 NAQ OAB CAL CONECT OAB 1 CAU CONECT CAL 4 CAU CA0 HAL1 HAL2 CONECT CA0 3 CAL NAR NAP CONECT NAR 2 CA0 CAY CONECT CAY 3 NAR CAK CAX CONECT CAK 3 CAY CAI HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAX HAJ CONECT CAX 3 CAY CAJ NAP CONECT NAP 3 CA0 CAX HAP CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HBC 1 CBC CONECT HBA 1 CBA CONECT HB0 1 CB0 CONECT HAE 1 OAE CONECT HAZ 1 CAZ CONECT HAD 1 OAD CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAQ 1 NAQ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAP 1 NAP CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ END HET V12 49 HETNAM V12 5'-[(1H-BENZIMIDAZOL-2-YLACETYL)AMINO]-5'-DEOXYCYTIDINE FORMUL V12 C18 H20 N6 O5 RESIDUE V13 27 CONECT O20 1 S15 CONECT S15 4 O20 O19 C16 C1 CONECT O19 1 S15 CONECT C16 4 S15 C17 H1 H2 CONECT C17 4 C16 O18 H3 H4 CONECT O18 2 C17 H5 CONECT C1 3 S15 C6 C2 CONECT C6 3 C1 F11 C5 CONECT F11 1 C6 CONECT C5 3 C6 F12 C4 CONECT F12 1 C5 CONECT C4 3 C5 S7 C3 CONECT S7 4 C4 O9 N10 O8 CONECT O9 1 S7 CONECT N10 3 S7 H6 H7 CONECT O8 1 S7 CONECT C3 3 C4 F13 C2 CONECT F13 1 C3 CONECT C2 3 C1 C3 F14 CONECT F14 1 C2 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 C17 CONECT H5 1 O18 CONECT H6 1 N10 CONECT H7 1 N10 END HET V13 27 HETNAM V13 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzene HETNAM 2 V13 sulfonamide FORMUL V13 C8 H7 F4 N1 O5 S2 RESIDUE V14 51 CONECT F20 1 C5 CONECT C5 3 F20 C4 C6 CONECT C4 3 C5 S7 C3 CONECT S7 4 C4 O9 N10 O8 CONECT O9 1 S7 CONECT N10 3 S7 H1 H2 CONECT O8 1 S7 CONECT C3 3 C4 F12 C2 CONECT F12 1 C3 CONECT C2 3 C3 F13 C1 CONECT F13 1 C2 CONECT C6 3 C5 C1 N19 CONECT C1 3 C2 C6 S11 CONECT S11 4 C1 O16 O17 C15 CONECT O16 1 S11 CONECT O17 1 S11 CONECT C15 4 S11 C18 H3 H4 CONECT C18 4 C15 O21 H5 H6 CONECT O21 2 C18 H7 CONECT N19 3 C6 C14 H8 CONECT C14 4 N19 C28 C22 H9 CONECT C28 4 C14 C27 H10 H11 CONECT C27 4 C28 C26 H12 H13 CONECT C26 4 C27 C25 H14 H15 CONECT C25 4 C26 C24 H16 H17 CONECT C24 4 C25 C23 H18 H19 CONECT C23 4 C24 C22 H20 H21 CONECT C22 4 C14 C23 H22 H23 CONECT H1 1 N10 CONECT H2 1 N10 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 O21 CONECT H8 1 N19 CONECT H9 1 C14 CONECT H10 1 C28 CONECT H11 1 C28 CONECT H12 1 C27 CONECT H13 1 C27 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C22 CONECT H23 1 C22 END HET V14 51 HETNAM V14 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl) HETNAM 2 V14 sulfonyl]benzenesulfonamide FORMUL V14 C16 H23 F3 N2 O5 S2 RESIDUE V15 29 CONECT N1 3 C2 C3 H1 CONECT C2 3 N1 N6 N14 CONECT C3 3 N1 C4 O15 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C15 CONECT N6 2 C2 C5 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT N14 3 C2 H141 H142 CONECT C15 4 C5 C16 H151 H152 CONECT C7 3 C8 C12 C16 CONECT C16 4 C15 C7 H161 H162 CONECT O15 1 C3 CONECT H1 1 N1 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H4 1 C4 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 END HET V15 29 HETNAM V15 2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE FORMUL V15 C12 H13 N3 O1 RESIDUE V1A 30 CONECT N1 3 O1 C2 C5 CONECT O1 1 N1 CONECT C2 4 N1 C3 C8 C9 CONECT C3 3 C2 S3 N4 CONECT S3 2 C3 S1 CONECT N4 2 C3 C5 CONECT C5 4 N1 N4 C6 C7 CONECT C6 4 C5 H6 H7 H8 CONECT C7 4 C5 H9 H10 H11 CONECT C8 4 C2 H12 H13 H14 CONECT C9 4 C2 H15 H16 H17 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C9 CONECT S1 4 S3 O3 C10 O2 CONECT O3 1 S1 CONECT C10 4 S1 H1 H2 H3 CONECT O2 1 S1 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C10 END HET V1A 30 HETNAM V1A S-(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4 HETNAM 2 V1A -yl) methanesulfonothioate FORMUL V1A C8 H15 N2 O3 S2 RESIDUE V1N 54 CONECT C27 3 C28 C26 H27 CONECT C28 3 C27 C29 H28 CONECT C26 3 C27 C25 H26 CONECT C29 3 C28 C24 H29 CONECT C22 3 C21 N23 H22 CONECT C4 3 N5 N3 H4 CONECT C9 3 N8 N10 H9 CONECT C25 3 C26 C21 C24 CONECT C21 3 C22 C25 C20 CONECT C7 3 C6 C2 N8 CONECT C24 3 C29 C25 N23 CONECT C6 3 C7 N5 N10 CONECT C2 3 C7 N3 N1 CONECT C32 4 C30 C11 O33 H32 CONECT C30 4 C32 C13 O31 H30 CONECT C11 4 C32 N10 O12 H11 CONECT C13 4 C30 O12 O14 H13 CONECT C20 4 C21 C19 H201 H202 CONECT C19 4 C20 O18 H191 H192 CONECT N5 2 C4 C6 CONECT N3 2 C4 C2 CONECT N8 2 C9 C7 CONECT N23 3 C22 C24 H23 CONECT N10 3 C9 C6 C11 CONECT N1 3 C2 H11N H12N CONECT O16 1 P15 CONECT O12 2 C11 C13 CONECT O33 2 C32 H33 CONECT O31 2 C30 H31 CONECT O14 2 C13 P15 CONECT O18 2 C19 P15 CONECT O17 2 P15 H17 CONECT P15 4 O16 O14 O18 O17 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H22 1 C22 CONECT H23 1 N23 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H32 1 C32 CONECT H30 1 C30 CONECT H11 1 C11 CONECT H33 1 O33 CONECT H13 1 C13 CONECT H31 1 O31 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H17 1 O17 END HET V1N 54 HETNAM V1N [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)o HETNAM 2 V1N xolan-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate FORMUL V1N C19 H21 N6 O7 P1 RESIDUE V1T 26 CONECT C01 4 N05 H011 H012 H013 CONECT N05 3 C01 C06 C20 CONECT C06 3 N05 C07 C14 CONECT C07 3 C06 C09 H07 CONECT C09 3 C07 C11 H09 CONECT C11 3 C09 C12 C22 CONECT C12 3 C11 C14 H12 CONECT C14 3 C06 C12 N15 CONECT N15 3 C14 C16 C20 CONECT C16 4 N15 H161 H162 H163 CONECT C20 3 N05 N15 O21 CONECT O21 1 C20 CONECT C22 3 C11 N23 O26 CONECT N23 3 C22 H231 H232 CONECT O26 1 C22 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H231 1 N23 CONECT H232 1 N23 END HET V1T 26 HETNAM V1T 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carbo HETNAM 2 V1T xamide FORMUL V1T C10 H11 N3 O2 RESIDUE V20 46 CONECT O 2 C H CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CAJ HBC1 HBC2 CONECT CAJ 4 CB CAL HAJ1 HAJ2 CONECT CAL 4 CAJ CAT HAL1 HAL2 CONECT CAT 3 CAL OAE NAO CONECT OAE 1 CAT CONECT NAO 3 CAT CAW HAO CONECT CAW 4 NAO CAK CAU HAW CONECT CAK 4 CAW SAI HAK1 HAK2 CONECT SAI 2 CAK HAI CONECT CAU 3 CAW OAF OAP CONECT OAF 1 CAU CONECT OAP 2 CAU CAX CONECT CAX 4 OAP CAS CAN HAX CONECT CAS 3 CAX OAD OAH CONECT OAD 2 CAS HAD CONECT OAH 1 CAS CONECT CAN 4 CAX SAQ HAN1 HAN2 CONECT SAQ 2 CAN CAA CONECT CAA 4 SAQ HAA1 HAA2 HAA3 CONECT H 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAO 1 NAO CONECT HAW 1 CAW CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAI 1 SAI CONECT HAX 1 CAX CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAD 1 OAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET V20 46 HETNAM V20 N6^-[(1R)-2-[(1S)-1-CARBOXY-2-(METHYLSULFANYL)ETHOXY]-2 HETNAM 2 V20 -OXO-1-(SULFANYLMETHYL)ETHYL]-6-OXO-L-LYSINE FORMUL V20 C13 H22 N2 O7 S2 RESIDUE V21 26 CONECT O12 1 S9 CONECT S9 4 O12 O11 N10 C8 CONECT O11 1 S9 CONECT N10 3 S9 HN10 HN1A CONECT C8 3 S9 C13 C7 CONECT C13 3 C8 C1 H13 CONECT C1 3 C13 C2 H1 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C2 N5 CONECT C2 3 C1 C6 N3 CONECT N5 3 C6 N14 C4 CONECT S15 2 N14 C16 CONECT N14 2 N5 S15 CONECT C16 3 S15 C4 S17 CONECT C4 3 N5 C16 N3 CONECT N3 2 C2 C4 CONECT S17 2 C16 C18 CONECT C18 4 S17 H18 H18A H18B CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H13 1 C13 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET V21 26 HETNAM V21 3-methylthiobenzimidazo[1,2-c][1,2,3]thiadiazol-7-sulfo HETNAM 2 V21 namide FORMUL V21 C9 H8 N4 O2 S3 RESIDUE V25 35 CONECT CAA 4 CAL HAA1 HAA2 HAA3 CONECT CAL 4 CAA OAM HAL1 HAL2 CONECT OAM 2 CAL CAN CONECT CAN 3 OAM OAE CAS CONECT OAE 1 CAN CONECT CAS 3 CAN NAV CAR CONECT NAV 3 CAS CAB CAU CONECT CAB 4 NAV HAB1 HAB2 HAB3 CONECT CAU 3 NAV CAQ CAT CONECT CAQ 3 CAU CL1 CAP CONECT CL1 1 CAQ CONECT CAP 3 CAQ CL2 CAJ CONECT CL2 1 CAP CONECT CAJ 3 CAP CAK HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAT 3 CAU CAK CAR CONECT CAR 3 CAS CAT CAO CONECT CAO 3 CAR CAH CAI CONECT CAH 2 CAO NAC CONECT NAC 1 CAH CONECT CAI 3 CAO NAD HAI CONECT NAD 3 CAI HAD1 HAD2 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAD1 1 NAD CONECT HAD2 1 NAD END HET V25 35 HETNAM V25 ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-met HETNAM 2 V25 hyl-1H-indole-2-carboxylate FORMUL V25 C15 H13 Cl2 N3 O2 RESIDUE V2H 74 CONECT O30 2 CAN HO30 CONECT CAN 4 O30 CAO CAT HAN CONECT CAO 4 CAN CAZ HAO HAOA CONECT CAZ 4 CAO OAG CAS HAZ CONECT OAG 2 CAZ HOAG CONECT CAT 3 CAN CAA CAU CONECT CAA 3 CAT HAA HAAA CONECT CAU 3 CAT CAS CAH CONECT CAS 4 CAZ CAU HAS HASA CONECT CAH 3 CAU CAI HAH CONECT CAI 3 CAH CAV HAI CONECT CAV 3 CAI CAM CBA CONECT CAM 4 CAV CAL HAM HAMA CONECT CAL 4 CAM CAR HAL HALA CONECT CAR 4 CAL CBC HAR HARA CONECT CBC 4 CAR CBA CAF CBB CONECT CBA 4 CAV CBC CAP HBA CONECT CAF 4 CBC HAF HAFA HAFB CONECT CBB 4 CBC CAQ CAY HBB CONECT CAQ 4 CBB CAP HAQ HAQA CONECT CAP 4 CBA CAQ HAP HAPA CONECT CAY 4 CBB CAE CAK HAY CONECT CAE 4 CAY HAE HAEA HAEB CONECT CAK 3 CAY CAJ HAK CONECT CAJ 3 CAK CAX HAJ CONECT CAX 4 CAJ CAD CAW HAX CONECT CAD 4 CAX HAD HADA HADB CONECT CAW 4 CAX CAB CAC HAW CONECT CAB 4 CAW HAB HABA HABB CONECT CAC 4 CAW HAC HACA HACB CONECT HO30 1 O30 CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAZ 1 CAZ CONECT HOAG 1 OAG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HBA 1 CBA CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HBB 1 CBB CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAY 1 CAY CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAX 1 CAX CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAW 1 CAW CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC END HET V2H 74 HETSYN V2H 1-alpha-hydroxy-vitamin D2 HETNAM V2H (1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1 HETNAM 2 V2H ,3-diol FORMUL V2H C28 H44 O2 RESIDUE V30 35 CONECT N1I 2 CAQ CAS CONECT N1J 3 CAG CAN HN1J CONECT N1K 3 CAQ CAR HN1K CONECT CAA 4 CAO HAA HAAA HAAB CONECT CAB 4 CAP HAB HABA HABB CONECT OAC 1 CAN CONECT OAD 1 CAR CONECT OAE 2 CAF HOAE CONECT CAF 4 OAE CAG HAF HAFA CONECT CAG 4 N1J CAF HAG HAGA CONECT CAH 4 SAL CAN HAH HAHA CONECT SAL 2 CAH CAQ CONECT SAM 2 CAO CAS CONECT CAN 3 N1J OAC CAH CONECT CAO 3 CAA SAM CAP CONECT CAP 3 CAB CAO CAT CONECT CAQ 3 N1I N1K SAL CONECT CAR 3 N1K OAD CAT CONECT CAS 3 N1I SAM CAT CONECT CAT 3 CAP CAR CAS CONECT HN1J 1 N1J CONECT HN1K 1 N1K CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH END HET V30 35 HETNAM V30 2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidi HETNAM 2 V30 n-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide FORMUL V30 C12 H15 N3 O3 S2 RESIDUE V35 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N B H8 CONECT C9 4 C H91 H92 H93 CONECT C 3 C9 N O CONECT N 3 C8 C HN CONECT O 1 C CONECT O1B 2 B HOB1 CONECT O2B 2 B HOB2 CONECT O3B 2 B HOB3 CONECT B 4 C8 O1B O2B O3B CONECT CL4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN 1 N CONECT HOB1 1 O1B CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET V35 31 HETSYN V35 D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID HETNAM V35 D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID FORMUL V35 C10 H14 B1 Cl1 N1 O4 1- RESIDUE V36 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 C8 H71 H72 CONECT C8 4 C7 N B H8 CONECT C9 4 C H91 H92 H93 CONECT C 3 C9 N O CONECT N 3 C8 C HN CONECT O 1 C CONECT O1B 2 B HOB1 CONECT O2B 2 B HOB2 CONECT O3B 2 B HOB3 CONECT B 4 C8 O1B O2B O3B CONECT CL4 1 C4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN 1 N CONECT HOB1 1 O1B CONECT HOB2 1 O2B CONECT HOB3 1 O3B END HET V36 31 HETSYN V36 L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID HETNAM V36 L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID FORMUL V36 C10 H14 B1 Cl1 N1 O4 1- RESIDUE V37 50 CONECT O2 1 C1 CONECT C1 3 O2 C2 O1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT O1 2 C1 C8 CONECT C8 4 O1 C12 C9 H8 CONECT C12 4 C8 C11 H121 H122 CONECT C11 4 C12 C13 N H11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C10 H141 H142 CONECT C10 4 C14 C9 N H10 CONECT C9 4 C8 C10 H91C H92C CONECT N 3 C11 C10 C15 CONECT C15 4 N C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 END HET V37 50 HETNAM V37 [(1R,5S)-8-PHENETHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BEN HETNAM 2 V37 ZOATE FORMUL V37 C22 H25 N1 O2 RESIDUE V38 55 CONECT O2 1 C1 CONECT C1 3 O2 C2 O1 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT O1 2 C1 C8 CONECT C8 4 O1 C12 C9 H8 CONECT C12 4 C8 C11 H121 H122 CONECT C11 4 C12 C13 N H11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C10 H141 H142 CONECT C10 4 C14 C9 N H10 CONECT C9 4 C8 C10 H91C H92C CONECT N 4 C11 C10 C23 C15 CONECT C23 4 N H231 H232 H233 CONECT C15 4 N C16 H151 H152 CONECT C16 4 C15 O3 C17 H16 CONECT O3 2 C16 HA CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H10 1 C10 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT HA 1 O3 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 END HET V38 55 HETNAM V38 [(1R,5S)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-METHYL-8-A HETNAM 2 V38 ZONIABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE FORMUL V38 C23 H28 N1 O3 1+ RESIDUE V3L 59 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT P 4 OP3 OP1 OP2 O5' CONECT PB 4 O1B O2B O3B O15 CONECT C10 4 C12 O2' O14 H1'' CONECT C1' 4 N9 C2' O4' H1' CONECT OP3 2 P HOP3 CONECT O1B 2 PB HO1B CONECT C12 4 C10 O12 C13 H2'' CONECT O12 2 C12 HO2' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C10 C2' CONECT OP1 1 P CONECT O2B 1 PB CONECT C13 4 C12 O13 C14 H3'' CONECT O13 2 C13 HO13 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT OP2 2 P HOP2 CONECT O3B 2 PB HO3B CONECT C14 4 C13 O14 C15 H4'' CONECT O14 2 C10 C14 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C15 4 C14 O15 H5'' H5AA CONECT O15 2 PB C15 CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1'' 1 C10 CONECT H1' 1 C1' CONECT HOP3 1 OP3 CONECT HO1B 1 O1B CONECT H2'' 1 C12 CONECT HO2' 1 O12 CONECT H2' 1 C2' CONECT H3'' 1 C13 CONECT HO13 1 O13 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP2 1 OP2 CONECT HO3B 1 O3B CONECT H4'' 1 C14 CONECT H4' 1 C4' CONECT H5'' 1 C15 CONECT H5AA 1 C15 CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET V3L 59 HETNAM V3L 2'-O-(5-O-phosphono-alpha-D-ribofuranosyl)adenosine 5'- HETNAM 2 V3L (dihydrogen phosphate) FORMUL V3L C15 H23 N5 O14 P2 RESIDUE V4O 16 CONECT V1 4 O0 O1 O3 O9 CONECT O0 1 V1 CONECT O1 1 V1 CONECT V2 4 O2 O3 O4 O6 CONECT O2 1 V2 CONECT O3 2 V1 V2 CONECT O4 1 V2 CONECT V3 4 O5 O6 O7 O8 CONECT O5 1 V3 CONECT O6 2 V2 V3 CONECT O7 1 V3 CONECT V4 4 O8 O9 O10 O11 CONECT O8 2 V3 V4 CONECT O9 2 V1 V4 CONECT O10 1 V4 CONECT O11 1 V4 END HET V4O 16 HETNAM V4O CYCLO-TETRAMETAVANADATE FORMUL V4O O12 V4 4- RESIDUE V4Z 46 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 H31C H32C H33C CONECT O1 2 C2 C4 CONECT C4 3 O1 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 N6 CONECT N1 3 C6 C7 H1 CONECT C7 3 N1 N2 C17 CONECT N2 2 C7 C8 CONECT C8 3 N2 N3 N5 CONECT N3 3 C8 C9 H3 CONECT C9 4 N3 C10 C11 H9 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C9 C12 N4 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 F1 C15 CONECT F1 1 C14 CONECT C15 3 C14 N4 H15 CONECT N4 2 C11 C15 CONECT N5 2 C8 C16 CONECT C16 3 N5 C17 H16 CONECT C17 3 C7 C16 CL1 CONECT CL1 1 C17 CONECT N6 3 C6 N7 H6 CONECT N7 2 C4 N6 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H6 1 N6 CONECT H3 1 N3 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET V4Z 46 HETNAM V4Z 5-chloranyl-N2-[(1S)-1-(5-fluoranylpyridin-2-yl)ethyl]- HETNAM 2 V4Z N4-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-dia HETNAM 3 V4Z mine FORMUL V4Z C17 H19 Cl1 F1 N7 O1 RESIDUE V50 32 CONECT F13 1 C4 CONECT C4 3 F13 C5 C3 CONECT C5 3 C4 S7 C6 CONECT S7 4 C5 O9 N23 O8 CONECT O9 1 S7 CONECT N23 3 S7 H1 H2 CONECT O8 1 S7 CONECT C6 3 C5 F11 C1 CONECT F11 1 C6 CONECT C1 3 C6 F10 C2 CONECT F10 1 C1 CONECT C3 3 C4 F12 C2 CONECT F12 1 C3 CONECT C2 3 C1 C3 S14 CONECT S14 2 C2 C15 CONECT C15 3 S14 N20 N16 CONECT N20 2 C15 C19 CONECT C19 3 N20 C21 C18 CONECT C21 4 C19 H3 H4 H5 CONECT C18 3 C19 C17 H6 CONECT C17 3 C18 N16 C22 CONECT N16 2 C15 C17 CONECT C22 4 C17 H7 H8 H9 CONECT H1 1 N23 CONECT H2 1 N23 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 C18 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C22 END HET V50 32 HETNAM V50 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluor HETNAM 2 V50 obenzenesulfonamide FORMUL V50 C12 H9 F4 N3 O2 S2 RESIDUE V55 19 CONECT CAI 3 CAG CAE CAD CONECT CAG 3 CAI CAK HAG CONECT CAK 3 CAG CAJ OAH CONECT CAJ 3 CAK CAF OAC CONECT CAF 3 CAJ CAE HAF CONECT OAB 1 CAD CONECT CAE 3 CAI CAF HAE CONECT CAD 3 CAI OAB HAD CONECT CAA 4 OAH HAA1 HAA2 HAA3 CONECT OAH 2 CAK CAA CONECT OAC 2 CAJ HAC CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAC 1 OAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET V55 19 HETNAM V55 4-hydroxy-3-methoxybenzaldehyde FORMUL V55 C8 H8 O3 RESIDUE V5A 35 CONECT OV2 2 V H1 CONECT V 3 OV2 OV1 O5' CONECT OV1 1 V CONECT O5' 2 V C5' CONECT C5' 4 O5' C4' H2 H3 CONECT C4' 4 C5' C3' O4' H4 CONECT C3' 4 C4' O3' C2' H5 CONECT O3' 2 C3' H6 CONECT C2' 4 C3' O2' C1' H7 CONECT O2' 2 C2' H8 CONECT C1' 4 C2' O4' N9 H9 CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H10 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H11 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H12 H13 CONECT H1 1 OV2 CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C3' CONECT H6 1 O3' CONECT H7 1 C2' CONECT H8 1 O2' CONECT H9 1 C1' CONECT H10 1 C8 CONECT H11 1 C2 CONECT H12 1 N6 CONECT H13 1 N6 END HET V5A 35 HETNAM V5A adenosine-5'-vanadate FORMUL V5A C10 H13 N5 O6 V1 RESIDUE V5X 87 CONECT CBI 4 CBJ HBI1 HBI2 HBI3 CONECT CBJ 3 CBI NBQ CBK CONECT NBQ 3 CBJ CBR HBQ CONECT CBR 3 NBQ CBS CBL CONECT CBS 3 CBR CBT HBS CONECT CBT 3 CBS CBN HBT CONECT CBN 3 CBT OBO CBM CONECT OBO 2 CBN CBP CONECT CBP 4 OBO HBP1 HBP2 HBP3 CONECT CBM 3 CBN CBL HBM CONECT CBL 3 CBR CBM CBK CONECT CBK 3 CBJ CBL CBH CONECT CBH 4 CBK CBF HBH1 HBH2 CONECT CBF 3 CBH OBG N CONECT OBG 1 CBF CONECT N 3 CBF CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CAV HBC1 HBC2 CONECT CAV 4 CB CAW HAV1 HAV2 CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CAY HAX1 HAX2 CONECT CAY 4 CAX CAZ HAY1 HAY2 CONECT CAZ 3 CAY OBE NBA CONECT OBE 1 CAZ CONECT NBA 3 CAZ OBB HBA CONECT OBB 2 NBA HBB CONECT C 3 CA O NAR CONECT O 1 C CONECT NAR 3 C CAQ HAR CONECT CAQ 4 NAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAL HAP1 HAP2 CONECT CAL 3 CAP CAM CAG CONECT CAM 3 CAL CAN CAI CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAK HAO CONECT CAK 3 CAO CAJ HAK CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAM CAJ NAH CONECT NAH 3 CAI CAG HAH CONECT CAG 3 CAL NAH CAF CONECT CAF 3 CAG CAE CAC CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAA HAD CONECT CAA 3 CAD CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAF CAB HAC CONECT HBI1 1 CBI CONECT HBI2 1 CBI CONECT HBI3 1 CBI CONECT HBQ 1 NBQ CONECT HBS 1 CBS CONECT HBT 1 CBT CONECT HBM 1 CBM CONECT HBP1 1 CBP CONECT HBP2 1 CBP CONECT HBP3 1 CBP CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBA 1 NBA CONECT HBB 1 OBB CONECT HAR 1 NAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAH 1 NAH CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAA 1 CAA CONECT HAB 1 CAB END HET V5X 87 HETNAM V5X (2R)-N~8~-HYDROXY-2-{[(5-METHOXY-2-METHYL-1H-INDOL-3-YL HETNAM 2 V5X )ACETYL]AMINO}-N~1~-[2-(2-PHENYL-1H-INDOL-3-YL)ETHYL]OC HETNAM 3 V5X TANEDIAMIDE FORMUL V5X C36 H41 N5 O5 RESIDUE V63 34 CONECT C3 3 C2 C14 H3 CONECT C11 3 C1 C7 H11 CONECT C1 3 C11 C14 H1 CONECT C13 4 C6 C12 H131 H132 CONECT C5 3 C14 O15 O17 CONECT C10 4 C4 C80 H101 H102 CONECT C7 3 C11 C2 H7 CONECT C8 4 C6 C80 H81C H82C CONECT C6 4 C13 C8 N H6 CONECT C2 3 C3 C7 H2 CONECT C12 4 C13 C4 H121 H122 CONECT C4 4 C10 C12 N H4 CONECT C14 3 C3 C1 C5 CONECT C80 4 C10 C8 O17 H80 CONECT O15 1 C5 CONECT N 3 C6 C4 H CONECT O17 2 C5 C80 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H 1 N CONECT H6 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H80 1 C80 END HET V63 34 HETNAM V63 [(1R,5S)-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE FORMUL V63 C14 H17 N1 O2 RESIDUE V65 57 CONECT C1 3 N2 C4 OXT CONECT N2 3 C1 H21N H22N CONECT C4 3 C1 N5 N9 CONECT N5 2 C4 C6 CONECT C6 3 N5 N10 N7 CONECT N10 3 C6 C14 C12 CONECT C14 4 N10 C15 C19 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C14 C18 H191 H192 CONECT C12 4 N10 C22 H121 H122 CONECT C22 3 C12 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 CL C26 CONECT CL 1 C25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT N7 2 C6 C8 CONECT C8 3 N7 N29 N9 CONECT N29 3 C8 C30 C34 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 C30 O32 H311 H312 CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 H331 H332 CONECT C34 4 N29 C33 H341 H342 CONECT N9 2 C4 C8 CONECT OXT 1 C1 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H332 1 C33 END HET V65 57 HETNAM V65 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl- HETNAM 2 V65 1,3,5-triazine-2-carboxamide FORMUL V65 C21 H27 Cl1 N6 O2 RESIDUE V68 65 CONECT CAL 4 CAN CBE H1 H2 CONECT CAN 4 CAL NBF H3 H4 CONECT NBF 3 CAN CAC CAO CONECT CAC 4 NBF H6 H7 H8 CONECT CAO 4 NBF CAM H9 H10 CONECT CAM 4 CAO CBE H11 H12 CONECT CBE 4 CAL CAM CAQ H13 CONECT CAQ 4 CBE NBG H14 H15 CONECT NBG 3 CAQ NAT C4 CONECT NAT 2 NBG CAY CONECT C4 3 NBG N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H16 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAD C5 CONECT NAD 3 C6 H17 H18 CONECT C5 3 C4 C6 CAY CONECT CAY 3 NAT C5 CAW CONECT CAW 3 CAY CAK CAF CONECT CAK 3 CAW CBA H19 CONECT CAF 3 CAW CAH H20 CONECT CAH 3 CAF CAZ H21 CONECT CAZ 3 CAH CAJ CBA CONECT CAJ 3 CAZ CAV H22 CONECT CBA 3 CAK CAZ CAG CONECT CAG 3 CBA CAE H23 CONECT CAE 3 CAG CAV H24 CONECT CAV 3 CAJ CAE OAU CONECT OAU 2 CAV CAP CONECT CAP 4 OAU CBD H25 H26 CONECT CBD 4 CAP CAB CAA H27 CONECT CAB 4 CBD H28 H29 H30 CONECT CAA 4 CBD H31 H32 H33 CONECT H1 1 CAL CONECT H2 1 CAL CONECT H3 1 CAN CONECT H4 1 CAN CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAM CONECT H12 1 CAM CONECT H13 1 CBE CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 C2 CONECT H17 1 NAD CONECT H18 1 NAD CONECT H19 1 CAK CONECT H20 1 CAF CONECT H21 1 CAH CONECT H22 1 CAJ CONECT H23 1 CAG CONECT H24 1 CAE CONECT H25 1 CAP CONECT H26 1 CAP CONECT H27 1 CBD CONECT H28 1 CAB CONECT H29 1 CAB CONECT H30 1 CAB CONECT H31 1 CAA CONECT H32 1 CAA CONECT H33 1 CAA END HET V68 65 HETNAM V68 1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropox HETNAM 2 V68 y)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine FORMUL V68 C26 H32 N6 O1 RESIDUE V6F 27 CONECT O01 2 C02 H01 CONECT C02 4 O01 C03 C13 H02 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 C05 N09 H04 CONECT C05 3 C04 N06 O08 CONECT N06 3 C05 C07 H06 CONECT C07 4 N06 H071 H072 H073 CONECT O08 1 C05 CONECT N09 3 C04 C10 C13 CONECT C10 3 N09 C11 O12 CONECT C11 4 C10 H111 H112 H113 CONECT O12 1 C10 CONECT C13 4 C02 N09 H131 H132 CONECT H01 1 O01 CONECT H02 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H04 1 C04 CONECT H06 1 N06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H073 1 C07 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET V6F 27 HETNAM V6F (4R)-1-acetyl-4-hydroxy-N-methyl-L-prolinamide FORMUL V6F C8 H14 N2 O3 RESIDUE V78 107 CONECT CAR 3 CAT CBQ HAR CONECT CAT 3 CAR CBS HAT CONECT CBS 3 CAT CBF CAU CONECT CBF 4 CBS CCA HBF1 HBF2 CONECT CAU 3 CBS CAS HAU CONECT CAS 3 CAU CBQ HAS CONECT CBQ 3 CAR CAS CBB CONECT CBB 4 CBQ CAM HBB1 HBB2 CONECT CAM 3 CBB CAL HAM CONECT CAL 3 CAM CAZ HAL CONECT CAZ 4 CAL NBH HAZ1 HAZ2 CONECT NBH 3 CAZ C HBH CONECT C 3 NBH O CA CONECT O 1 C CONECT CA 4 C CB N HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N 3 CA CBP H CONECT CBP 3 N OAJ CCA CONECT OAJ 1 CBP CONECT CCA 4 CBF CBP OAK CBD CONECT OAK 2 CCA HAK CONECT CBD 4 CCA CBA HBD1 HBD2 CONECT CBA 4 CBD CBC HBA1 HBA2 CONECT CBC 4 CBA NBY HBC1 HBC2 CONECT NBY 3 CBC NBK CBE CONECT NBK 3 NBY CBO HBK CONECT CBO 3 NBK OAI CBX CONECT OAI 1 CBO CONECT CBX 4 CBO CBZ NBI HBX CONECT CBZ 4 CBX CAD CAE CAF CONECT CAD 4 CBZ HAD1 HAD2 HAD3 CONECT CAE 4 CBZ HAE1 HAE2 HAE3 CONECT CAF 4 CBZ HAF1 HAF2 HAF3 CONECT NBI 3 CBX CBM HBI CONECT CBM 3 NBI OAG OBL CONECT OAG 1 CBM CONECT OBL 2 CBM CAA CONECT CAA 4 OBL HAA1 HAA2 HAA3 CONECT CBE 4 NBY CXQ HBE1 HBE2 CONECT CXQ 3 CBE CXV CXP CONECT CXV 3 CXQ CXW HXV CONECT CXW 3 CXV CXA HXW CONECT CXP 3 CXQ CXR HXP CONECT CXR 3 CXP CXA HXR CONECT CXA 3 CXW CXR CXY CONECT CXY 4 CXA CXZ CXG HXY CONECT CXZ 4 CXY CXT HXZ1 HXZ2 CONECT CXT 3 CXZ SAI HXT CONECT SAI 2 CXT CXG CONECT CXG 3 CXY SAI HXG CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HAU 1 CAU CONECT HAS 1 CAS CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBH 1 NBH CONECT HA 1 CA CONECT HB 1 CB CONECT H 1 N CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HAK 1 OAK CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBK 1 NBK CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBX 1 CBX CONECT HBI 1 NBI CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HXV 1 CXV CONECT HXP 1 CXP CONECT HXW 1 CXW CONECT HXR 1 CXR CONECT HXY 1 CXY CONECT HXZ1 1 CXZ CONECT HXZ2 1 CXZ CONECT HXG 1 CXG CONECT HXT 1 CXT END HET V78 107 HETNAM V78 methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl] HETNAM 2 V78 phenyl]methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(o HETNAM 3 V78 xidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]hep HETNAM 4 V78 tadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydraziny HETNAM 5 V78 l]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate FORMUL V78 C40 H55 N5 O6 S1 RESIDUE V7H 65 CONECT C35 3 C34 C36 H35 CONECT C25 3 C24 C26 H25 CONECT C34 3 C35 C33 H34 CONECT C36 3 C35 C37 H36 CONECT C24 3 C25 C23 H24 CONECT C26 3 C25 C27 H26 CONECT C33 3 C34 C32 H33 CONECT C37 3 C36 C32 H37 CONECT C23 3 C24 C22 H23 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C27 3 C26 C22 C28 CONECT C6 3 C1 C5 C7 CONECT C32 3 C33 C37 C31 CONECT C22 3 C23 C27 C21 CONECT C1 3 C2 C6 C19 CONECT C4 3 C3 C5 O13 CONECT C5 3 C6 C4 O10 CONECT C28 3 C27 N30 O29 CONECT C7 3 C6 O9 O8 CONECT C16 3 C15 O18 O17 CONECT C11 4 C12 O10 H111 H112 CONECT C12 4 C11 C14 O13 H12 CONECT C31 4 C32 N30 H311 H312 CONECT C21 4 C22 N20 H211 H212 CONECT C19 4 C1 N20 H191 H192 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C12 C15 H141 H142 CONECT N30 3 C28 C31 H30 CONECT N20 3 C21 C19 H20 CONECT O9 2 C7 H9 CONECT O18 1 C16 CONECT O29 1 C28 CONECT O8 1 C7 CONECT O17 2 C16 H17 CONECT O10 2 C5 C11 CONECT O13 2 C4 C12 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H33 1 C33 CONECT H37 1 C37 CONECT H23 1 C23 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H30 1 N30 CONECT H9 1 O9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 O17 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 N20 END HET V7H 65 HETNAM V7H (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)ca HETNAM 2 V7H rbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benz HETNAM 3 V7H odioxine-5-carboxylic acid FORMUL V7H C28 H28 N2 O7 RESIDUE V7O 26 CONECT V1 4 O1 O2 O3 O4 CONECT V2 3 O4 O5 O6 CONECT V3 4 O4 O7 O8 O9 CONECT V4 4 O9 O10 O11 O12 CONECT V5 3 O12 O13 O14 CONECT V6 3 O14 O15 O16 CONECT V7 4 O14 O17 O18 O19 CONECT O1 1 V1 CONECT O2 1 V1 CONECT O3 1 V1 CONECT O4 3 V1 V2 V3 CONECT O5 1 V2 CONECT O6 1 V2 CONECT O7 1 V3 CONECT O8 1 V3 CONECT O9 2 V3 V4 CONECT O10 1 V4 CONECT O11 1 V4 CONECT O12 2 V4 V5 CONECT O13 1 V5 CONECT O14 3 V5 V6 V7 CONECT O15 1 V6 CONECT O16 1 V6 CONECT O17 1 V7 CONECT O18 1 V7 CONECT O19 1 V7 END HET V7O 26 HETNAM V7O META VANADATE FORMUL V7O O19 V7 RESIDUE V8W 20 CONECT N7 3 C3 C6 H2 CONECT C3 4 N7 C1 C4 H3 CONECT C1 4 C3 N2 OXT H1C CONECT N2 3 C1 H21N H22N CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 N7 C5 H61C H62C CONECT OXT 2 C1 HOXT CONECT H3 1 C3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT HOXT 1 OXT CONECT H1C 1 C1 CONECT H2 1 N7 END HET V8W 20 HETNAM V8W (R)-azanyl-[(2S)-pyrrolidin-2-yl]methanol FORMUL V8W C5 H12 N2 O1 RESIDUE V90 49 CONECT F18 1 C5 CONECT C5 3 F18 C6 C4 CONECT C6 3 C5 S12 C1 CONECT S12 2 C6 C13 CONECT C13 4 S12 C14 H1 H2 CONECT C14 4 C13 O15 H3 H4 CONECT O15 2 C14 H5 CONECT C1 3 C6 F17 C2 CONECT F17 1 C1 CONECT C4 3 C5 C3 N7 CONECT C3 3 C4 S8 C2 CONECT S8 4 C3 O10 N11 O9 CONECT O10 1 S8 CONECT N11 3 S8 H6 H7 CONECT O9 1 S8 CONECT C2 3 C1 C3 F16 CONECT F16 1 C2 CONECT N7 3 C4 C19 H8 CONECT C19 4 N7 C26 C20 H9 CONECT C26 4 C19 C25 H10 H11 CONECT C25 4 C26 C24 H12 H13 CONECT C24 4 C25 C23 H14 H15 CONECT C23 4 C24 C22 H16 H17 CONECT C22 4 C23 C21 H18 H19 CONECT C21 4 C22 C20 H20 H21 CONECT C20 4 C19 C21 H22 H23 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C14 CONECT H4 1 C14 CONECT H5 1 O15 CONECT H6 1 N11 CONECT H7 1 N11 CONECT H8 1 N7 CONECT H9 1 C19 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C20 CONECT H23 1 C20 END HET V90 49 HETNAM V90 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl) HETNAM 2 V90 sulfanyl]benzenesulfonamide FORMUL V90 C16 H23 F3 N2 O3 S2 RESIDUE VA 60 CONECT O21 1 C20 CONECT C20 3 O21 C22 O19 CONECT C22 4 C20 H221 H222 H223 CONECT O19 2 C20 C1 CONECT C1 4 O19 C2 H11A H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET VA 60 HETNAM VA (Z)-OCTADEC-11-ENYL ACETATE FORMUL VA C20 H38 O2 RESIDUE VA1 28 CONECT O24 1 C23 CONECT C23 3 O24 N22 H23 CONECT N22 3 C23 C17 C12 CONECT C17 3 N22 O18 H17 CONECT O18 1 C17 CONECT C12 4 N22 C14 H121 H122 CONECT C14 3 C12 C13 C15 CONECT C13 3 C14 C10 H13 CONECT C10 3 C13 C9 C11 CONECT C9 3 C10 C8 H9 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C10 C16 S19 CONECT S19 2 C11 C8 CONECT C8 3 C9 S19 B7 CONECT B7 3 C8 O20 O21 CONECT O20 2 B7 HO20 CONECT O21 2 B7 HO21 CONECT H23 1 C23 CONECT H17 1 C17 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO20 1 O20 CONECT HO21 1 O21 END HET VA1 28 HETSYN VA1 5-DIFORMYLAMINOMETHYL-BENZO[B]THIOPHEN-2-BORONIC ACID HETNAM VA1 {5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC AC HETNAM 2 VA1 ID FORMUL VA1 C11 H10 B1 N1 O4 S1 RESIDUE VA3 11 CONECT V1 3 O0 O3 O9 CONECT O0 1 V1 CONECT V2 4 O2 O3 O4 O6 CONECT O2 1 V2 CONECT O3 2 V1 V2 CONECT O4 1 V2 CONECT V3 3 O6 O7 O8 CONECT O6 2 V2 V3 CONECT O7 1 V3 CONECT O9 1 V1 CONECT O8 1 V3 END HET VA3 11 HETNAM VA3 TRIVANADATE FORMUL VA3 O8 V3 1- RESIDUE VAA 54 CONECT N 3 CA HN2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O N3S CONECT O 1 C CONECT S 4 O1S O2S N3S N5' CONECT O1S 1 S CONECT O2S 1 S CONECT N3S 3 C S HNS3 CONECT N5' 3 S C5' HN'5 CONECT C5' 4 N5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HT'3 CONECT HN2 1 N CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HNS3 1 N3S CONECT HN'5 1 N5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HT'3 1 O3' END HET VAA 54 HETNAM VAA N-[VALINYL]-N'-[ADENOSYL]-DIAMINOSUFONE FORMUL VAA C15 H24 N8 O6 S1 RESIDUE VAB 35 CONECT C8 3 C9 C7 H8 CONECT C9 3 C8 C10 H9 CONECT C11 3 C10 C12 H11 CONECT C7 3 C8 C12 N6 CONECT C10 3 C9 C11 N14 CONECT C12 3 C11 C7 S13 CONECT C5 3 N6 S13 S4 CONECT C1 3 C2 H11C H12C CONECT C2 3 C1 C3 H2 CONECT C15 3 C17 N14 O16 CONECT C19 3 C18 O20 O21 CONECT C3 4 C2 S4 H31C H32C CONECT C17 4 C15 C18 H171 H172 CONECT C18 4 C19 C17 H181 H182 CONECT N6 2 C7 C5 CONECT N14 3 C10 C15 H14 CONECT O16 1 C15 CONECT O20 1 C19 CONECT O21 2 C19 H21 CONECT S13 2 C12 C5 CONECT S4 2 C5 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 N14 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H21 1 O21 END HET VAB 35 HETNAM VAB 4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6 HETNAM 2 VAB -yl]amino}butanoic acid FORMUL VAB C14 H14 N2 O3 S2 RESIDUE VAC 88 CONECT C1 4 O2 C3 C4 H1 CONECT O2 2 C1 HO2 CONECT C3 4 C1 C9 H31 H32 CONECT C4 4 C1 C6 H41 H42 CONECT C6 4 C4 C12 C13 H6 CONECT C9 4 C3 C30 C31 H9 CONECT C12 4 C6 C16 H121 H122 CONECT C13 3 C6 O15 N19 CONECT O15 1 C13 CONECT C16 3 C12 C55 C59 CONECT N19 3 C13 C20 HN19 CONECT C20 4 N19 C21 C23 H20 CONECT C21 4 C20 O22 C26 H21 CONECT O22 2 C21 HO22 CONECT C23 3 C20 C25 C40 CONECT C25 3 C23 C26 C37 CONECT C26 4 C21 C25 H261 H262 CONECT C30 3 C9 O36 N86 CONECT C31 4 C9 C33 H311 H312 CONECT C33 3 C31 C45 C49 CONECT O36 1 C30 CONECT C37 3 C25 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C23 C39 H40 CONECT C45 3 C33 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C33 C48 H49 CONECT C55 3 C16 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C16 C58 H59 CONECT C68 4 C69 C76 H681 H682 CONECT C69 4 C68 O70 C71 H69 CONECT O70 2 C69 HO70 CONECT C71 4 C69 C73 N86 H71 CONECT C73 3 C71 C76 C77 CONECT C76 3 C68 C73 C80 CONECT C77 3 C73 C78 H77 CONECT C78 3 C77 C79 H78 CONECT C79 3 C78 C80 H79 CONECT C80 3 C76 C79 H80 CONECT N86 3 C30 C71 HN86 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO22 1 O22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H69 1 C69 CONECT HO70 1 O70 CONECT H71 1 C71 CONECT H77 1 C77 CONECT H78 1 C78 CONECT H79 1 C79 CONECT H80 1 C80 CONECT HN86 1 N86 END HET VAC 88 HETNAM VAC N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DIPHENYLMETHYL-4-HYDR HETNAM 2 VAC OXY-1,7-HEPTANDIAMIDE FORMUL VAC C39 H42 N2 O5 RESIDUE VAD 18 CONECT CA 4 CB C OE HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT OE 2 CA HOE CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT CONECT HOE 1 OE END HET VAD 18 HETNAM VAD DEAMINOHYDROXYVALINE FORMUL VAD C5 H10 O3 RESIDUE VAE 34 CONECT C 3 C1 OA OB CONECT C' 3 C7 OA' OB' CONECT C1 3 C C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C' O3 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT OA 2 C HOA CONECT OB 1 C CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT OA' 2 C' HOA' CONECT OB' 1 C' CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT HOA 1 OA CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HOA' 1 OA' END HET VAE 34 HETNAM VAE 3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic HETNAM 2 VAE acid FORMUL VAE C16 H12 O6 RESIDUE VAF 21 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CF HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CF 3 CA CJ O CONECT CJ 4 CF HJ1 HJ2 HJ3 CONECT O 1 CF CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HJ3 1 CJ END HET VAF 21 HETNAM VAF METHYLVALINE FORMUL VAF C6 H13 N1 O1 RESIDUE VAH 20 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG2 OG1 HB CONECT CD1 4 CG2 HD11 HD12 HD13 CONECT CG2 4 CB CD1 HG21 HG22 CONECT OG1 2 CB HOG1 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HOG1 1 OG1 CONECT HXT 1 OXT END HET VAH 20 HETSYN VAH L-3-Hydroxynorvaline HETNAM VAH (3R)-3-hydroxy-L-norvaline FORMUL VAH C5 H11 N1 O3 RESIDUE VAI 21 CONECT C 4 O CA H1 OXT CONECT N 3 CA H H2 CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT H1 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET VAI 21 HETNAM VAI (2S)-2-amino-3-methylbutane-1,1-diol FORMUL VAI C5 H13 N1 O2 RESIDUE VAK 50 CONECT C1 3 C2 C21 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C16 O19 CONECT C5 3 C16 C17 O20 CONECT C6 3 C17 C20 O21 CONECT C7 4 C8 C20 O22 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 C13 O23 CONECT C10 4 C9 C14 C19 H10 CONECT C11 3 C18 C19 H11 CONECT C12 3 C18 O18 C21 CONECT C13 4 C9 C22 H13 H13A CONECT C14 3 C10 O16 O17 CONECT C15 4 O16 H15 H15A H15B CONECT C16 3 C4 C5 C21 CONECT O16 2 C14 C15 CONECT C17 3 C5 C6 C18 CONECT O17 1 C14 CONECT C18 3 C11 C12 C17 CONECT O18 1 C12 CONECT C19 3 C10 C11 C20 CONECT O19 2 C4 HO19 CONECT C20 3 C6 C7 C19 CONECT O20 1 C5 CONECT C21 3 C1 C12 C16 CONECT O21 2 C6 HO21 CONECT C22 4 C13 H22 H22A H22B CONECT O22 2 C7 HO22 CONECT O23 2 C9 HO23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HO19 1 O19 CONECT HO21 1 O21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HO22 1 O22 CONECT HO23 1 O23 END HET VAK 50 HETSYN VAK Aklavinone HETNAM VAK methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dio HETNAM 2 VAK xo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate FORMUL VAK C22 H20 O8 RESIDUE VAL 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET VAL 19 HETNAM VAL VALINE FORMUL VAL C5 H11 N1 O2 RESIDUE VAM 48 CONECT O10 2 C12 H10 CONECT C12 4 O10 C11 H121 H122 CONECT C11 4 C12 O11 C10 H11 CONECT O11 2 C11 C7 CONECT C7 4 O11 O7 C8 H7 CONECT O7 2 C7 CM CONECT CM 4 O7 HMC1 HMC2 HMC3 CONECT C10 4 C11 O9 C9 HA CONECT O9 2 C10 C70 CONECT C9 4 C10 C8 O1 H9 CONECT C8 4 C7 C9 O8 H8 CONECT O8 2 C8 HB CONECT O1 2 C9 H1 CONECT O6 2 C5 H6 CONECT C2 4 O2 C3 H2C1 H2C2 CONECT O2 2 C2 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C70 CONECT C4 4 C3 C5 S10 H4 CONECT C5 4 O6 C4 C6 H5 CONECT C6 4 C5 C70 O5 HD CONECT C70 4 O9 O3 C6 H70 CONECT O5 2 C6 HE CONECT S10 2 C4 HC CONECT H10 1 O10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT HA 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H9 1 C9 CONECT H70 1 C70 CONECT H1 1 O1 CONECT HB 1 O8 CONECT H6 1 O6 CONECT H5 1 C5 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HC 1 S10 CONECT HD 1 C6 CONECT HE 1 O5 END HET VAM 48 HETNAM VAM METHYL 4-O-(4-THIO-BETA-D-GLUCOPYRANOSYL)-BETA-D-GLUCOP HETNAM 2 VAM YRANOSIDE FORMUL VAM C13 H24 O10 S1 RESIDUE VAP 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 O13 CONECT C5 3 C4 C6 O14 CONECT C6 3 C1 C5 O15 CONECT C7 3 C2 C8 C16 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C3 C9 C12 CONECT O11 1 C9 CONECT C12 4 N10 H12 H12A H12B CONECT O13 2 C4 C19 CONECT O14 2 C5 C18 CONECT O15 2 C6 C17 CONECT C16 4 C7 H16 H16A H16B CONECT C17 4 O15 H17 H17A H17B CONECT C18 4 O14 H18 H18A H18B CONECT C19 4 O13 H19 H19A H19B CONECT H1 1 C1 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 END HET VAP 36 HETNAM VAP 6,7,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one FORMUL VAP C14 H17 N1 O4 RESIDUE VAR 33 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C2 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N1 H3 CONECT N1 2 C3 C4 CONECT C4 3 N1 N2 C10 CONECT N2 3 C4 C5 C8 CONECT C5 3 N2 N3 N4 CONECT N3 3 C5 HN3 HN3A CONECT N4 2 C5 C6 CONECT C6 3 N4 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N2 C7 C9 CONECT C9 3 C8 C10 C11 CONECT C10 3 C1 C4 C9 CONECT C11 3 C9 C14 N5 CONECT C14 3 C11 C13 H14 CONECT C13 3 C14 N7 H13 CONECT N7 2 C13 C12 CONECT C12 3 N7 N5 N6 CONECT N5 2 C11 C12 CONECT N6 3 C12 HN6 HN6A CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN6 1 N6 CONECT HN6A 1 N6 END HET VAR 33 HETNAM VAR 9-amino-5-(2-aminopyrimidin-4-yl)pyrido[3',2':4,5]pyrro HETNAM 2 VAR lo[1,2-c]pyrimidin-4-ol FORMUL VAR C14 H11 N7 O1 RESIDUE VAS 48 CONECT C 3 O C11 OXT CONECT N 3 C2 H H2 CONECT O 1 C CONECT C1 4 O1 C2 C10 H1 CONECT O1 2 C1 HO1 CONECT C2 4 N C1 C3 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C9 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C4 C8 H9 H9A CONECT C10 4 C1 C11 H10 H10A CONECT C11 4 C C10 C12 H11 CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 H14 H14A H14B CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT HXT 1 OXT END HET VAS 48 HETNAM VAS (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylet HETNAM 2 VAS hyl)hexanoic acid FORMUL VAS C15 H29 N1 O3 RESIDUE VAW 74 CONECT CBD 3 CAM CBC CBB CONECT CAM 3 CBD CAK HAM CONECT CAK 3 CAM CAJ HAK CONECT CAJ 3 CAK CAL HAJ CONECT CAL 3 CAJ CBC HAL CONECT CBC 3 CBD CAL NAU CONECT NAU 3 CBC CAN HAU CONECT CAN 3 NAU CBB HAN CONECT CBB 3 CBD CAN CAR CONECT CAR 4 CBB CAP HAR1 HAR2 CONECT CAP 4 CAR NAT HAP1 HAP2 CONECT NAT 3 CAP CAQ HAT CONECT CAQ 4 NAT CAS HAQ1 HAQ2 CONECT CAS 4 CAQ CBJ HAS1 HAS2 CONECT CBJ 4 CAS CBH CBA HBJ CONECT CBH 4 CBJ CAH CBK HBH CONECT CAH 3 CBH CAA HAH CONECT CAA 3 CAH HAA1 HAA2 CONECT CBA 3 CBJ CAZ CAI CONECT CAZ 3 CBA OAC OAV CONECT OAC 1 CAZ CONECT OAV 2 CAZ CAB CONECT CAB 4 OAV HAB1 HAB2 HAB3 CONECT CAI 3 CBA OAW HAI CONECT OAW 2 CAI CBK CONECT CBK 4 CBH OAW O1 HBK CONECT O1 2 CBK C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HC CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAU 1 NAU CONECT HAN 1 CAN CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAT 1 NAT CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBJ 1 CBJ CONECT HBH 1 CBH CONECT HAH 1 CAH CONECT HBK 1 CBK CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAI 1 CAI CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT HC 1 O2 END HET VAW 74 HETSYN VAW methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy HETSYN 2 VAW )-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3,4-dihydr HETSYN 3 VAW o-2H-pyran-5-carboxylate HETNAM VAW (2S,3R,4S)-methyl 4-(2-(2-(1H-indol-3-yl)ethylamino)eth HETNAM 2 VAW yl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymeth HETNAM 3 VAW yl)tetrahydro-2H-pyran-2-yloxy)-3-vinyl-3,4-dihydro-2H- HETNAM 4 VAW pyran-5-carboxylate FORMUL VAW C27 H36 N2 O9 RESIDUE VAZ 48 CONECT SAQ 2 CAY CAA CONECT CAY 4 SAQ OAJ CAZ HAY CONECT OAJ 2 CAY HAJ CONECT CAZ 4 CAY CAU OAP HAZ CONECT CAU 3 CAZ OAI OAE CONECT OAI 1 CAU CONECT OAE 2 CAU HAE CONECT OAP 2 CAZ CAV CONECT CAV 3 OAP OAF CAX CONECT OAF 1 CAV CONECT CAX 4 CAV CAN NAO HAX CONECT CAN 4 CAX SAR HAN1 HAN2 CONECT SAR 3 CAN OAG HAR CONECT OAG 1 SAR CONECT NAO 3 CAX CAS HAO CONECT CAS 3 NAO OAC CAL CONECT OAC 1 CAS CONECT CAL 4 CAS CAK HAL1 HAL2 CONECT CAK 4 CAL CB HAK1 HAK2 CONECT CB 4 CAK CA HBC1 HBC2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H CONECT N 3 CA HN1 HN2 CONECT CAA 4 SAQ HAA1 HAA2 HAA3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ 1 OAJ CONECT HAZ 1 CAZ CONECT HAE 1 OAE CONECT HAX 1 CAX CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO 1 NAO CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT H 1 O CONECT HAY 1 CAY CONECT HAR 1 SAR END HET VAZ 48 HETSYN VAZ (S)-2-amino-6-((R)-1-((1S,2S)-1-carboxy-2-hydroxy-2-(me HETSYN 2 VAZ thylthio)ethoxy)-3-hydrosulfinyl-1-oxopropan-2-ylamino) HETSYN 3 VAZ -6-oxohexanoic acid HETNAM VAZ N^6^-{(1R)-2-{[(1S,2R)-1-carboxy-2-hydroxy-2-(methylsul HETNAM 2 VAZ fanyl)ethyl]oxy}-1-[(oxidosulfanyl)methyl]-2-oxoethyl}- HETNAM 3 VAZ 6-oxo-L-lysine FORMUL VAZ C13 H22 N2 O9 S2 RESIDUE VB1 46 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT CAV 4 N29 C31 C33 HAV CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 H17 CONECT O18 1 C13 CONECT O19 2 C1 H19 CONECT O20 1 C1 CONECT N29 3 CAV C13 H29 CONECT C31 3 CAV O42 O43 CONECT C32 4 C33 H321 H322 H323 CONECT C33 4 CAV C32 H331 H332 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HAV 1 CAV CONECT H29 1 N29 CONECT H43 1 O43 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H11 1 N11 CONECT H17 1 S17 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2 1 C2 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H19 1 O19 END HET VB1 46 HETNAM VB1 N^6^-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sul HETNAM 2 VB1 fanylmethyl)ethyl]-6-oxo-L-lysine FORMUL VB1 C13 H23 N3 O6 S1 RESIDUE VBN 90 CONECT C 3 O CA NBY CONECT N 2 CA CBJ CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA OG1 CG2 HB CONECT CAB 4 CBU HAB HABA HABB CONECT OAC 1 CBG CONECT OAD 1 CBH CONECT OAF 2 CBK HOAF CONECT OAG 2 CBL HOAG CONECT OAH 2 CBM HOAH CONECT OAI 2 CBN HOAI CONECT OAJ 2 CBO HOAJ CONECT OAK 2 CBP HOAK CONECT CAL 3 CAO CAR HAL CONECT CAM 3 CAP CAS HAM CONECT CAN 3 CAQ CAT HAN CONECT CAO 3 CAL CBK HAO CONECT CAP 3 CAM CBL HAP CONECT CAQ 3 CAN CBM HAQ CONECT CAR 3 CAL CBQ HAR CONECT CAS 3 CAM CBR HAS CONECT CAT 3 CAN CBS HAT CONECT CAU 4 CAW CAY HAU HAUA CONECT CAV 4 CAX CAZ HAV HAVA CONECT CAW 4 CAU NBB HAW HAWA CONECT CAX 4 CAV NBC HAX HAXA CONECT CAY 4 CAU NBY HAY HAYA CONECT CAZ 4 CAV NBY HAZ HAZA CONECT NBB 3 CAW CBG HNBB CONECT NBC 3 CAX CBH HNBC CONECT NBD 2 CBW CBX CONECT OBF 2 CBU CBW CONECT CBG 3 OAC NBB CBQ CONECT CBH 3 OAD NBC CBX CONECT CBJ 3 N CBR OG1 CONECT CBK 3 OAF CAO CBN CONECT CBL 3 OAG CAP CBO CONECT CBM 3 OAH CAQ CBP CONECT CBN 3 OAI CBK CBQ CONECT CBO 3 OAJ CBL CBR CONECT CBP 3 OAK CBM CBS CONECT CBQ 3 CAR CBG CBN CONECT CBR 3 CAS CBJ CBO CONECT CBS 3 CAT CBP CBW CONECT CBU 4 CAB OBF CBX HBU CONECT CBW 3 NBD OBF CBS CONECT CBX 4 NBD CBH CBU HBX CONECT NBY 3 C CAY CAZ CONECT OG1 2 CB CBJ CONECT CG2 4 CB HG2 HG2A HG2B CONECT HA 1 CA CONECT HB 1 CB CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HOAI 1 OAI CONECT HOAJ 1 OAJ CONECT HOAK 1 OAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HNBB 1 NBB CONECT HNBC 1 NBC CONECT HBU 1 CBU CONECT HBX 1 CBX CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET VBN 90 HETSYN VBN vibriobactin HETNAM VBN (4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2, HETNAM 2 VBN 3-dihydroxyphenyl)-N-[3-({[(4S,5R)-2-(2,3-dihydroxyphen HETNAM 3 VBN yl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino HETNAM 4 VBN )propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide FORMUL VBN C35 H39 N5 O11 RESIDUE VBP 39 CONECT C10 4 C11 N09 H10 H10A CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 O18 O19 CONECT C20 3 N04 N09 O21 CONECT C22 3 C02 O23 O24 CONECT N01 3 C02 HN01 HN0A CONECT C02 4 C22 N01 C03 H02 CONECT C03 4 C02 N04 H03 H03A CONECT N04 3 C20 C03 C05 CONECT C05 3 N04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C10 C20 C07 CONECT O18 2 C17 HO18 CONECT O19 1 C17 CONECT O21 1 C20 CONECT O23 2 C22 HO23 CONECT O24 1 C22 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT HO18 1 O18 CONECT HO23 1 O23 END HET VBP 39 HETSYN VBP (S)-1-(2-amino-2-carboxyethyl)-3-(4-carboxybenzyl)pyrim HETSYN 2 VBP idine-2,4-dione HETNAM VBP 4-({3-[(2R)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihyd HETNAM 2 VBP ropyrimidin-1(2H)-yl}methyl)benzoic acid FORMUL VBP C15 H15 N3 O6 RESIDUE VBZ 41 CONECT O2 2 C2 H2 CONECT C2 4 O2 C3 C1 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 C8 CONECT O4 2 C4 H4 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT C7 4 C5 C1 H7C1 H7C2 CONECT C8 4 C4 N1 H8C1 H8C2 CONECT N1 3 C8 C1 C9 CONECT C1 4 C2 C7 N1 H1 CONECT C9 4 N1 C10 H9C1 H9C2 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT H2 1 O2 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT HB 1 O3 CONECT H4 1 O4 CONECT H5 1 C5 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 O6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET VBZ 41 HETNAM VBZ (1R,4R,5R,7R,8R)-2-Benzyl-5-hydroxymethyl-2-aza-bicyclo HETNAM 2 VBZ [2.2.2]octane-4,7,8-triol FORMUL VBZ C15 H21 N1 O4 RESIDUE VC2 30 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA CAO CAK CONECT CB 4 CA CG2 CG1 SAI CONECT CG2 4 CB H4 H5 H6 CONECT CG1 4 CB H7 H8 H9 CONECT SAI 2 CB CAO CONECT CAO 4 N SAI CAG H10 CONECT CAG 4 CAO SAH H11 H12 CONECT SAH 2 CAG CAK CONECT CAK 4 N SAH CAF H13 CONECT CAF 4 CAK SAE H14 H3 CONECT SAE 2 CAF H15 CONECT H1 1 OXT CONECT H2 1 CA CONECT H4 1 CG2 CONECT H5 1 CG2 CONECT H6 1 CG2 CONECT H7 1 CG1 CONECT H8 1 CG1 CONECT H9 1 CG1 CONECT H10 1 CAO CONECT H11 1 CAG CONECT H12 1 CAG CONECT H13 1 CAK CONECT H14 1 CAF CONECT H15 1 SAE CONECT H3 1 CAF END HET VC2 30 HETNAM VC2 (3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1 HETNAM 2 VC2 ,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid FORMUL VC2 C9 H15 N1 O2 S3 RESIDUE VC3 21 CONECT N1 3 C5 O7 O8 CONECT N2 2 C3 N4 CONECT C3 3 N2 C6 C9 CONECT N4 3 N2 C10 H4 CONECT C5 3 N1 C11 C12 CONECT C6 3 C3 C10 H6 CONECT O7 1 N1 CONECT O8 1 N1 CONECT C9 3 C3 C13 C14 CONECT C10 3 N4 C6 H10 CONECT C11 3 C5 C13 H11 CONECT C12 3 C5 C14 H12 CONECT C13 3 C9 C11 H13 CONECT C14 3 C9 C12 H14 CONECT H4 1 N4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET VC3 21 HETNAM VC3 3-(4-nitrophenyl)-1H-pyrazole FORMUL VC3 C9 H7 N3 O2 RESIDUE VCA 54 CONECT O2 2 C1 HO2 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET VCA 54 HETSYN VCA (11E)-OCTADEC-11-ENOIC ACID HETNAM VCA VACCENIC ACID FORMUL VCA C18 H34 O2 RESIDUE VCE 31 CONECT OA' 2 C' HOA' CONECT OA 1 C CONECT OB' 1 C' CONECT OB 2 C HOB CONECT O2 2 C2 HO2 CONECT C8 3 C7 C9 H8 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C1 H6 CONECT C10 4 C11 C9 H10 H10A CONECT C11 4 C10 C9 H11 H11A CONECT O3 2 C7 C3 CONECT C' 3 OA' OB' C7 CONECT C 3 OA OB C1 CONECT C7 3 C8 O3 C' CONECT C2 3 O2 C3 C1 CONECT C3 3 C4 O3 C2 CONECT C1 3 C6 C C2 CONECT C9 4 C8 C10 C11 H9 CONECT HOA' 1 OA' CONECT HOB 1 OB CONECT HO2 1 O2 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 END HET VCE 31 HETNAM VCE 3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybe HETNAM 2 VCE nzoic acid FORMUL VCE C13 H12 O6 RESIDUE VD1 61 CONECT O2 2 C3 HO2 CONECT C3 4 O2 C2 C4 H3 CONECT C2 3 C3 C28 C1 CONECT C28 3 C2 H281 H282 CONECT C1 4 C2 O1 C10 H1 CONECT O1 2 C1 HO1 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C10 C6 CONECT C10 4 C1 C5 H101 H102 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C18 C14 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C17 4 C13 C16 C20 H17 CONECT C16 4 C15 C17 H161 H162 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET VD1 61 HETSYN VD1 1-ALPHA-HYDROXY-2-METHYLENE-19-NOR-(20S)-BISHOMOPREGNAC HETSYN 2 VD1 ALCIFEROL; 2MBISP HETNAM VD1 5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-Y HETNAM 2 VD1 LIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL FORMUL VD1 C23 H36 O2 RESIDUE VD2 76 CONECT O3 2 C25 HO3 CONECT C25 4 O3 C27 C26 C24 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C20 H221 H222 CONECT C20 4 C22 C21 C17 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C17 4 C20 C16 C13 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C13 4 C17 C18 C14 C12 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C13 C15 C8 H14 CONECT C15 4 C16 C14 H151 H152 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 H91 H92 CONECT C8 3 C14 C9 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 C4 CONECT C10 4 C5 C1 H101 H102 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O2 C2 H3 CONECT O2 2 C3 HO2 CONECT C2 4 C3 C28 C1 H2 CONECT C28 4 C2 H281 H282 H283 CONECT C1 4 C10 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT HO3 1 O3 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H1 1 C1 CONECT HO1 1 O1 END HET VD2 76 HETSYN VD2 2-ALPHA-METHYL-19-NOR-1,25-DIHYDROXYVITAMIN D3; 2AM20R HETNAM VD2 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY HETNAM 2 VD2 DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYL-CYCLOHEXANE-1 HETNAM 3 VD2 ,3-DIOL FORMUL VD2 C27 H46 O3 RESIDUE VD3 72 CONECT O 2 C3 HO CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C7 C6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 4 C9 C11 H101 H102 CONECT C6 3 C1 C5 C19 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C9 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C6 H191 H192 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT HO 1 O CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET VD3 72 HETSYN VD3 VITAMIN D3 HETNAM VD3 (1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-MET HETNAM 2 VD3 HYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDE HETNAM 3 VD3 NE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL FORMUL VD3 C27 H44 O1 RESIDUE VD4 72 CONECT O3 2 C25 HO3 CONECT C25 4 O3 C26 C27 C24 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT C24 4 C25 C23 H241 H242 CONECT C23 4 C24 C22 H231 H232 CONECT C22 4 C23 C20 H221 H222 CONECT C20 3 C22 C21 C17 CONECT C21 4 C20 H211 H212 H213 CONECT C17 3 C20 C13 C16 CONECT C13 4 C17 C18 C12 C14 CONECT C18 4 C13 H181 H182 H183 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C8 H91 H92 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C13 C15 C8 H14 CONECT C8 3 C9 C14 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 C4 CONECT C10 4 C5 C1 H101 H102 CONECT C1 4 C10 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 O2 C2 H3 CONECT O2 2 C3 HO2 CONECT C2 3 C1 C3 C28 CONECT C28 3 C2 H281 H282 CONECT HO3 1 O3 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H281 1 C28 CONECT H282 1 C28 END HET VD4 72 HETNAM VD4 (1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2- HETNAM 2 VD4 methylene-9,10-secoestra-5,7-diene-1,3-diol FORMUL VD4 C27 H42 O3 RESIDUE VD5 72 CONECT O2 2 C3 HO2 CONECT C3 4 O2 C2 C4 H3 CONECT C2 3 C3 C28 C1 CONECT C28 3 C2 H281 H282 CONECT C1 4 C2 O1 C10 H1 CONECT O1 2 C1 HO1 CONECT C10 4 C1 C5 H101 H102 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C12 C14 C18 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 C20 CONECT C20 3 C17 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C27 C26 O3 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT O3 2 C25 HO3 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO3 1 O3 END HET VD5 72 HETNAM VD5 (1R,3R,7E,17E)-17-(5-hydroxy-1,5-dimethylhexylidene)-2- HETNAM 2 VD5 methylene-9,10-secoestra-5,7-diene-1,3-diol FORMUL VD5 C27 H42 O3 RESIDUE VDA 80 CONECT O2 2 C3 HO2 CONECT C1 4 C2 C10 O1 H1 CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 O2 C2 C4 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 4 C1 C5 H10 H10A CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 C20 CONECT C18 4 C13 H18 H18A H18B CONECT C20 4 C17 C21 S22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT S22 2 C20 C23 CONECT C23 4 S22 C25 H23 H23A CONECT C25 4 C23 O3 C26 C27 CONECT O3 2 C25 HO3 CONECT C26 4 C25 C29 H26 H26A CONECT C27 4 C25 C28 H27 H27A CONECT O1 2 C1 HO1 CONECT O4 2 C2 C30 CONECT C30 4 O4 C31 H30 H30A CONECT C31 4 C30 O5 H31 H31A CONECT O5 2 C31 HO5 CONECT C29 4 C26 H29 H29A H29B CONECT C28 4 C27 H28 H28A H28B CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HO3 1 O3 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO1 1 O1 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO5 1 O5 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET VDA 80 HETSYN VDA (20S)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-en HETSYN 2 VDA e-22-thia-26,27-dimethyl-19,24-dinorvitamin D3 HETNAM VDA (1R,2R,3R,5Z)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfa HETNAM 2 VDA nyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-tr HETNAM 3 VDA iene-1,3-diol FORMUL VDA C28 H46 O5 S1 RESIDUE VDB 80 CONECT C29 4 C26 H29 H29A H29B CONECT C26 4 C29 C25 H26 H26A CONECT C25 4 C26 C27 O3 C23 CONECT C27 4 C25 C28 H27 H27A CONECT C28 4 C27 H28 H28A H28B CONECT O3 2 C25 HO3 CONECT C23 4 C25 S22 H23 H23A CONECT S22 2 C23 C20 CONECT C20 4 S22 C21 C17 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C17 3 C20 C16 C13 CONECT C16 3 C17 C15 H16 CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 C8 H14 CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H18 H18A H18B CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 4 C11 C8 H9 H9A CONECT C8 3 C14 C9 C7 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C10 C4 CONECT C10 4 C5 C1 H10 H10A CONECT C1 4 C10 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 O2 C2 H3 CONECT O2 2 C3 HO2 CONECT C2 4 C1 C3 O4 H2 CONECT O4 2 C2 C30 CONECT C30 4 O4 C31 H30 H30A CONECT C31 4 C30 O5 H31 H31A CONECT O5 2 C31 HO5 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HO3 1 O3 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO5 1 O5 END HET VDB 80 HETSYN VDB (20R)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-en HETSYN 2 VDB e-22-thia-26,27-dimethyl-19,24-dinorvitamin D3 HETNAM VDB (1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)su HETNAM 2 VDB lfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16 HETNAM 3 VDB -triene-1,3-diol FORMUL VDB C28 H46 O5 S1 RESIDUE VDL 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 NG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT NG2 3 CB HG21 HG22 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HXT 1 OXT CONECT HG21 1 NG2 CONECT HG22 1 NG2 END HET VDL 18 HETSYN VDL D-ERITHRO-2,3-DIAMINO-BUTYRIC ACID HETNAM VDL (2R,3R)-2,3-DIAMINOBUTANOIC ACID FORMUL VDL C4 H10 N2 O2 RESIDUE VDM 48 CONECT O7 2 C7 H7 CONECT C7 4 O7 C5 H7C1 H7C2 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HC CONECT C1 4 C6 C2 N1' H1 CONECT N1' 3 C1 C1' H1' CONECT C1' 4 N1' C2' C6' HD CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HE CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT C5' 4 C6' C7' C4' H5' CONECT C7' 4 C5' O7' H7'1 H7'2 CONECT O7' 2 C7' H7' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HF CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HG CONECT H7 1 O7 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT HC 1 O2 CONECT H1' 1 N1' CONECT HD 1 C1' CONECT H2' 1 C2' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HE 1 O2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H4' 1 C4' CONECT H7' 1 O7' CONECT HF 1 O4' CONECT HG 1 O3' END HET VDM 48 HETSYN VDM VALIDOXYLAMINE HETNAM VDM (1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2, HETNAM 2 VDM 3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOH HETNAM 3 VDM EX-4-ENE-1,2,3-TRIOL FORMUL VDM C14 H25 N1 O8 RESIDUE VDN 66 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 O3 H21 H22 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 S10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 C21 CONECT S10 4 C7 O11 O12 N14 CONECT O11 1 S10 CONECT O12 1 S10 CONECT C13 4 C20 H131 H132 H133 CONECT N14 3 S10 C15 C19 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C16 C18 C20 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 N14 C18 H191 H192 CONECT C20 4 C13 N17 H201 H202 CONECT C21 3 C9 N22 N26 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 O27 CONECT C24 3 C23 N25 C28 CONECT N25 3 C24 N26 C30 CONECT N26 3 C21 N25 H26 CONECT O27 1 C23 CONECT C28 3 C24 N29 C31 CONECT N29 2 C28 C30 CONECT C30 3 N25 N29 C32 CONECT C31 4 C28 H311 H312 H313 CONECT C32 4 C30 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H26 1 N26 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET VDN 66 HETSYN VDN VARDENAFIL, LEVITRA HETNAM VDN 2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}- HETNAM 2 VDN 5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE FORMUL VDN C23 H32 N6 O4 S1 RESIDUE VDO 53 CONECT OAY 2 PBA HAY CONECT PBA 4 OAY OAZ OAX OAW CONECT OAZ 2 PBA HAZ CONECT OAX 1 PBA CONECT OAW 2 PBA CAG CONECT CAG 4 OAW CAF HAG1 HAG2 CONECT CAF 4 CAG CAV CAE HAF CONECT CAV 4 CAF CAA HAV1 HAV2 CONECT CAE 4 CAF OAU CAC HAE CONECT OAU 2 CAE HAU CONECT CAC 4 CAE OAP CAB HAC CONECT OAP 2 CAC HAP CONECT CAB 4 CAC OAO CAA HAB CONECT OAO 2 CAB HAO CONECT CAA 4 CAV CAB NAN HAA CONECT NAN 3 CAA CAM HAN CONECT CAM 4 NAN CAL CAJ HAM CONECT CAL 3 CAM CAK HAL CONECT CAJ 4 CAM OAT CAI HAJ CONECT OAT 2 CAJ HAT CONECT CAI 4 CAJ OAS CAH HAI CONECT OAS 2 CAI HAS CONECT CAH 4 CAI OAR CAK HAH CONECT OAR 2 CAH HAR CONECT CAK 3 CAL CAH CAD CONECT CAD 4 CAK OAQ HAD1 HAD2 CONECT OAQ 2 CAD HAQ CONECT HAY 1 OAY CONECT HAZ 1 OAZ CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF 1 CAF CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAE 1 CAE CONECT HAA 1 CAA CONECT HAU 1 OAU CONECT HAC 1 CAC CONECT HAP 1 OAP CONECT HAB 1 CAB CONECT HAO 1 OAO CONECT HAN 1 NAN CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAT 1 OAT CONECT HAI 1 CAI CONECT HAS 1 OAS CONECT HAH 1 CAH CONECT HAR 1 OAR CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAQ 1 OAQ END HET VDO 53 HETNAM VDO [(1R,2R,3S,4S,5S)-2,3,4-TRIHYDROXY-5-{[(1S,4R,5S,6S)-4, HETNAM 2 VDO 5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMIN HETNAM 3 VDO O}CYCLOHEXYL]METHYL DIHYDROGEN PHOSPHATE FORMUL VDO C14 H26 N1 O11 P1 RESIDUE VDX 74 CONECT O2 2 C3 HO2 CONECT O3 2 C25 HO3 CONECT C1 4 C2 C10 O1 H11 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O2 C2 C4 H31 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H171 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H201 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 O3 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O1 2 C1 HO1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO1 1 O1 END HET VDX 74 HETSYN VDX 1,25 DIHYDROXY VITAMIN D3 HETNAM VDX 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY HETNAM 2 VDX DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXAN HETNAM 3 VDX E-1,3-DIOL FORMUL VDX C27 H44 O3 RESIDUE VDY 73 CONECT O1 2 C3 HO1 CONECT O2 2 C25 HO2 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O1 C2 C4 H31 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H141 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H171 CONECT C18 4 C13 H181 H182 H183 CONECT C19 3 C10 H191 H192 CONECT C20 4 C17 C21 C22 H201 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 O2 C24 C26 C27 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET VDY 73 HETSYN VDY 25-HYDROXYVITAMIN D3 HETNAM VDY 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY HETNAM 2 VDY DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXAN HETNAM 3 VDY OL FORMUL VDY C27 H44 O2 RESIDUE VDZ 74 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 C10 H1 CONECT C2 3 C1 C28 C3 CONECT C28 3 C2 H281 H282 CONECT C3 4 C2 O2 C4 H3 CONECT O2 2 C3 HO2 CONECT C4 4 C3 C5 H41 H42 CONECT C10 4 C1 C5 H101 H102 CONECT C5 3 C4 C10 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H91 H92 CONECT C11 4 C9 C12 H111 H112 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C18 C17 CONECT C12 4 C11 C13 H121 H122 CONECT C18 4 C13 H181 H182 H183 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 O3 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O3 2 C25 HO3 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO3 1 O3 END HET VDZ 74 HETSYN VDZ 2-METHYLENE-19-NOR-(20S)-1ALPHA,25-DIHYDROXY-VITAMIN D3 HETSYN 2 VDZ ; 2MD HETNAM VDZ 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY HETNAM 2 VDZ DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXAN HETNAM 3 VDZ E-1,3-DIOL FORMUL VDZ C27 H44 O3 RESIDUE VEA 74 CONECT O2D 1 CGD CONECT CGD 3 O2D O1D CBD CONECT O1D 2 CGD HO1D CONECT CBD 4 CGD CAD HBD HBDA CONECT CAD 4 CBD C3D HAD HADA CONECT C3D 3 CAD C2D C4D CONECT C2D 3 C3D C5D C1D CONECT C5D 4 C2D H5D H5DA H5DB CONECT C4D 3 C3D CHA N1 CONECT CHA 3 C4D C1A HHA CONECT N1 3 C4D C1D FE CONECT C1D 3 C2D N1 CHD CONECT CHD 3 C1D C4C HHD CONECT C4C 3 CHD C3C N3 CONECT C3C 3 C4C CAC C2C CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC HBCA CONECT C2C 3 C3C C5C C1C CONECT C5C 4 C2C H5C H5CA H5CB CONECT FE 4 N1 N2 N3 N4 CONECT N2 3 FE C1A C4A CONECT C1A 3 CHA N2 C2A CONECT N3 3 C4C FE C1C CONECT C1C 3 C2C N3 O CONECT O 2 C1C C4B CONECT C4B 3 O C3B N4 CONECT C3B 3 C4B CAB C2B CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB HBBA CONECT C2B 3 C3B C5B C1B CONECT C5B 4 C2B H5B H5BA H5BB CONECT N4 3 FE C4B C1B CONECT C1B 3 C2B N4 CHB CONECT CHB 3 C1B C4A HHB CONECT C4A 3 N2 CHB C3A CONECT C3A 3 C4A C5A C2A CONECT C5A 4 C3A H5A H5AA H5AB CONECT C2A 3 C1A C3A CAA CONECT CAA 4 C2A CBA HAA HAAA CONECT CBA 4 CAA CGA HBA HBAA CONECT CGA 3 CBA O1A O2A CONECT O1A 2 CGA HO1A CONECT O2A 1 CGA CONECT HO1D 1 O1D CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H5DB 1 C5D CONECT HHA 1 CHA CONECT HHD 1 CHD CONECT HAC 1 CAC CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT H5C 1 C5C CONECT H5CA 1 C5C CONECT H5CB 1 C5C CONECT HAB 1 CAB CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H5BB 1 C5B CONECT HHB 1 CHB CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HO1A 1 O1A END HET VEA 74 HETNAM VEA 5-OXA-PROTOPORPHYRIN IX CONTAINING FE FORMUL VEA C33 H31 Fe1 N4 O5 5+ RESIDUE VEK 50 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 O29 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 N28 CONECT C05 4 C04 N06 H05 H05A CONECT N06 3 C05 C07 C27 CONECT C07 4 N06 C08 H07 H07A CONECT C08 4 C07 N09 H08 H08A CONECT N09 3 C08 C10 C26 CONECT C10 3 N09 C11 C25 CONECT C11 3 C10 BR C13 CONECT BR 1 C11 CONECT C13 3 C11 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 N16 C25 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 N24 CONECT C18 3 C17 C19 N22 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 H21 CONECT N22 3 C18 C21 C23 CONECT C23 4 N22 H23 H23A H23B CONECT N24 3 C17 C25 HN24 CONECT C25 3 C10 C15 N24 CONECT C26 4 N09 C27 H26 H26A CONECT C27 4 N06 C26 H27 H27A CONECT N28 2 C04 O29 CONECT O29 2 C02 N28 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HN24 1 N24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 END HET VEK 50 HETNAM VEK 6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methyl-1 HETNAM 2 VEK ,2-oxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b] HETNAM 3 VEK pyridine FORMUL VEK C19 H21 Br1 N8 O1 RESIDUE VER 65 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA CMA CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC O C2C CONECT O 2 C1C C4B CONECT C4B 3 NB O C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C3A 3 C4A CMA C1 CONECT CMA 3 C1A C3A HMA CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT C1 4 C3A H11 H12 H13 CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET VER 65 HETSYN VER VERDOHEME HETNAM VER IRON-OCTAETHYLPORPHYRIN FORMUL VER C30 H27 Fe1 N4 O3 1+ RESIDUE VES 14 CONECT N5 3 C4 C1 H2 CONECT C4 4 N5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 N5 C2 H11C H12C CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H2 1 N5 END HET VES 14 HETNAM VES Pyrrolidine FORMUL VES C4 H9 N1 RESIDUE VET 38 CONECT OP1 1 P CONECT P 4 OP1 OP2 O5' OP3 CONECT OP2 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C3' C6' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2' H2'' CONECT C6' 4 C4' C1' H6' H6'' CONECT C1' 4 C2' C6' N1 H1' CONECT N1 3 C1' C2 C5 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 4 N1 C4 C6 O6 CONECT C6 4 C5 H61C H62C H63C CONECT O6 2 C5 HO6 CONECT OP3 2 P H3P CONECT H2P 1 OP2 CONECT H3P 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H6' 1 C6' CONECT H6'' 1 C6' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT HO6 1 O6 END HET VET 38 HETNAM VET [(1R,2S,4R)-2-HYDROXY-4-[(5R)-5-HYDROXY-5-METHYL-2,4-DI HETNAM 2 VET OXO-IMIDAZOLIDIN-1-YL]CYCLOPENTYL]METHYL DIHYDROGEN PHO HETNAM 3 VET SPHATE FORMUL VET C10 H17 N2 O8 P1 RESIDUE VFB 19 CONECT N1 3 CAD CAG HN1 CONECT CAB 3 CAD CAJ HAB CONECT CAC 3 CAE CAJ HAC CONECT CAD 3 N1 CAB CAK CONECT CAE 3 CAC CAK HAE CONECT CAF 3 NAH NAI HAF CONECT CAG 3 N1 NAH NAL CONECT NAH 3 CAF CAG HNAH CONECT NAI 2 CAF NAL CONECT CAJ 3 CAB CAC HAJ CONECT CAK 3 CAD CAE NAL CONECT NAL 3 CAG NAI CAK CONECT HN1 1 N1 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HNAH 1 NAH CONECT HAJ 1 CAJ END HET VFB 19 HETNAM VFB 3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-iu HETNAM 2 VFB m FORMUL VFB C8 H7 N4 1+ RESIDUE VFC 52 CONECT F32 1 C29 CONECT C29 3 F32 C28 C27 CONECT C28 3 C29 C26 H28 CONECT C26 3 C28 C24 H26 CONECT C24 3 C26 C25 C23 CONECT C27 3 C29 C25 H27 CONECT C25 3 C24 C27 N30 CONECT N30 3 C25 C33 N31 CONECT C33 4 N30 H331 H332 H333 CONECT N31 2 N30 C23 CONECT C23 3 C24 N31 C5 CONECT C5 3 C23 N3 C6 CONECT N3 2 C5 C1 CONECT C6 3 C5 N4 H6 CONECT N4 2 C6 C2 CONECT C2 3 N4 N7 C1 CONECT N7 3 C2 C8 H7 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C1 C10 CONECT C1 3 N3 C2 C9 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C22 C14 H13 CONECT C22 4 C13 H221 H222 H223 CONECT C14 3 C13 O21 N15 CONECT O21 1 C14 CONECT N15 3 C14 C17 C16 CONECT C17 4 N15 C18 H171 H172 CONECT C18 4 C17 C16 C19 H18 CONECT C16 4 N15 C18 H161 H162 CONECT C19 2 C18 N20 CONECT N20 1 C19 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 END HET VFC 52 HETNAM VFC N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxidanylidene-propan HETNAM 2 VFC -2-yl]-2-(6-fluoranyl-1-methyl-indazol-3-yl)-5H-pyrrolo HETNAM 3 VFC [2,3-b]pyrazine-7-carboxamide FORMUL VFC C22 H19 F1 N8 O2 RESIDUE VFV 64 CONECT CAO 3 CAK CBG H1 CONECT CAK 3 CAO CBD H2 CONECT CBD 3 CAK FAB CAJ CONECT FAB 1 CBD CONECT CAJ 3 CBD CAN H3 CONECT CAN 3 CAJ CBG H4 CONECT CBG 3 CAO CAN CBJ CONECT CBJ 3 CBG CAV CAR CONECT CAV 3 CBJ CBE H5 CONECT CBE 3 CAV FAC CBK CONECT FAC 1 CBE CONECT CAR 3 CBJ CAS H6 CONECT CAS 3 CAR CBK H7 CONECT CBK 3 CBE CAS CBN CONECT CBN 4 CBK CAW NBA H8 CONECT CAW 4 CBN NBO H9 H10 CONECT NBO 3 CAW CAT CAU CONECT CAT 3 NBO CAG H11 CONECT CAG 3 CAT NAX H12 CONECT NAX 2 CAG CAU CONECT CAU 3 NBO NAX H13 CONECT NBA 3 CBN CBC H14 CONECT CBC 3 NBA OAA CBF CONECT OAA 1 CBC CONECT CBF 3 CBC CAM CAL CONECT CAM 3 CBF CAQ H15 CONECT CAQ 3 CAM CBI H16 CONECT CAL 3 CBF CAP H17 CONECT CAP 3 CAL CBI H18 CONECT CBI 3 CAQ CAP CBM CONECT CBM 3 CBI OBB NAZ CONECT OBB 2 CBM CBL CONECT NAZ 2 CBM NAY CONECT NAY 2 NAZ CBL CONECT CBL 3 OBB NAY CBH CONECT CBH 3 CBL CAI CAH CONECT CAI 3 CBH CAF H19 CONECT CAF 3 CAI CAD H20 CONECT CAD 3 CAF CAE H21 CONECT CAE 3 CAD CAH H22 CONECT CAH 3 CBH CAE H23 CONECT H1 1 CAO CONECT H2 1 CAK CONECT H3 1 CAJ CONECT H4 1 CAN CONECT H5 1 CAV CONECT H6 1 CAR CONECT H7 1 CAS CONECT H8 1 CBN CONECT H9 1 CAW CONECT H10 1 CAW CONECT H11 1 CAT CONECT H12 1 CAG CONECT H13 1 CAU CONECT H14 1 NBA CONECT H15 1 CAM CONECT H16 1 CAQ CONECT H17 1 CAL CONECT H18 1 CAP CONECT H19 1 CAI CONECT H20 1 CAF CONECT H21 1 CAD CONECT H22 1 CAE CONECT H23 1 CAH END HET VFV 64 HETNAM VFV N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1 HETNAM 2 VFV -yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide FORMUL VFV C32 H23 F2 N5 O2 RESIDUE VG0 87 CONECT C1 3 N2 O7 C8 CONECT N2 3 C1 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 C6 O21 H4 CONECT C5 4 C3 C14 H5C1 H5C2 CONECT C6 4 C4 N20 H6C1 H6C2 CONECT O7 1 C1 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N46 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N38 CONECT C13 3 C8 C12 H13 CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N20 3 C6 C59 H20 CONECT O21 2 C4 H21 CONECT N38 3 C12 C39 H38 CONECT C39 4 N38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT N46 3 C10 C47 C50 CONECT C47 4 N46 C48 H471 H472 CONECT C48 4 C47 C49 H481 H482 CONECT C49 4 C48 C50 H491 H492 CONECT C50 3 N46 C49 O57 CONECT O57 1 C50 CONECT C59 4 N20 C61 C65 C69 CONECT C61 4 C59 H611 H612 H613 CONECT C65 4 C59 H651 H652 H653 CONECT C69 4 C59 C70 H691 H692 CONECT C70 4 C69 C73 H701 H702 CONECT C73 4 C70 C76 H731 H732 CONECT C76 4 C73 C79 C83 H76 CONECT C79 4 C76 H791 H792 H793 CONECT C83 4 C76 H831 H832 H833 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H21 1 O21 CONECT H20 1 N20 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H38 1 N38 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H613 1 C61 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H653 1 C65 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H731 1 C73 CONECT H732 1 C73 CONECT H76 1 C76 CONECT H791 1 C79 CONECT H792 1 C79 CONECT H793 1 C79 CONECT H831 1 C83 CONECT H832 1 C83 CONECT H833 1 C83 END HET VG0 87 HETNAM VG0 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl) HETNAM 2 VG0 amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)be HETNAM 3 VG0 nzamide FORMUL VG0 C32 H48 N4 O3 RESIDUE VG1 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 P CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 V CONECT P 4 O1 OP1 OP2 OP3 CONECT OP1 2 P HOP1 CONECT OP2 2 P HOP2 CONECT OP3 1 P CONECT V 4 O6 OV1 OV2 OV3 CONECT OV1 2 V HTV CONECT OV2 1 V CONECT OV3 1 V CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP1 1 OP1 CONECT HOP2 1 OP2 CONECT HTV 1 OV1 END HET VG1 33 HETNAM VG1 ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADATE FORMUL VG1 C6 H13 O12 P1 V1 RESIDUE VG2 56 CONECT N1 3 C2 C6 C7 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT C7 3 N1 C8 C31 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 CL C11 CONECT CL 1 C9 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 N13 C31 CONECT N13 3 C12 C14 H13 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 C17 C30 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H191 H192 H193 CONECT C20 3 C18 O21 C28 CONECT O21 2 C20 C22 CONECT C22 4 O21 C23 H221 H222 CONECT C23 4 C22 N24 H231 H232 CONECT N24 3 C23 H241 H242 CONECT C28 3 C20 C29 C30 CONECT C29 4 C28 H291 H292 H293 CONECT C30 3 C16 C28 H30 CONECT C31 3 C7 C12 H31 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H8 1 C8 CONECT H31 1 C31 CONECT H11 1 C11 CONECT H13 1 N13 CONECT H17 1 C17 CONECT H30 1 C30 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET VG2 56 HETNAM VG2 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3 HETNAM 2 VG2 ,5-dimethylbenzamide FORMUL VG2 C22 H28 Cl1 N3 O2 RESIDUE VG3 85 CONECT C1 3 N2 O6 C7 CONECT N2 3 C1 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 O19 C21 H4 CONECT C5 4 C3 C13 H5C1 H5C2 CONECT O6 1 C1 CONECT C7 3 C1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 S23 CONECT C12 3 C7 C11 H12 CONECT C13 3 C5 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O19 2 C4 H19 CONECT C20 4 N22 C24 C38 H20 CONECT C21 4 C4 N22 H211 H212 CONECT N22 3 C20 C21 H22 CONECT S23 4 C11 C60 O76 O77 CONECT C24 4 C20 H241 H242 H243 CONECT C38 3 C20 N39 O41 CONECT N39 3 C38 C40 H39 CONECT C40 4 N39 C43 C47 H40 CONECT O41 1 C38 CONECT C43 4 C40 C44 H431 H432 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 C44 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C40 C46 H471 H472 CONECT C60 4 S23 C61 H601 H602 CONECT C61 4 C60 C64 H611 H612 CONECT C64 4 C61 C67 H641 H642 CONECT C67 4 C64 C70 H671 H672 CONECT C70 4 C67 H701 H702 H703 CONECT O76 1 S23 CONECT O77 1 S23 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H19 1 O19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H39 1 N39 CONECT H40 1 C40 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H703 1 C70 END HET VG3 85 HETNAM VG3 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-meth HETNAM 2 VG3 yl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl HETNAM 3 VG3 )benzamide FORMUL VG3 C31 H45 N3 O5 S1 RESIDUE VG4 86 CONECT C1 3 C2 C6 N77 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O66 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 N8 O9 CONECT N8 3 C7 C10 H8 CONECT O9 1 C7 CONECT C10 4 N8 C11 C12 H10 CONECT C11 4 C10 C14 H111 H112 CONECT C12 4 C10 O13 C15 H12 CONECT O13 2 C12 H13 CONECT C14 3 C11 C56 C60 CONECT C15 4 C12 N16 H151 H152 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C18 C22 H17 CONECT C18 3 C17 N19 O20 CONECT N19 3 C18 C21 H19 CONECT O20 1 C18 CONECT C21 4 N19 C23 C27 H21 CONECT C22 4 C17 H221 H222 H223 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C21 C26 H271 H272 CONECT C56 3 C14 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C14 C59 H60 CONECT O66 2 C5 C67 CONECT C67 4 O66 C68 H671 H672 CONECT C68 4 C67 C71 H681 H682 CONECT C71 4 C68 H711 H712 H713 CONECT N77 3 C1 C78 C81 CONECT C78 3 N77 C79 H78 CONECT C79 3 C78 C80 H79 CONECT C80 4 C79 C81 H801 H802 CONECT C81 3 N77 C80 O88 CONECT O88 1 C81 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H56 1 C56 CONECT H60 1 C60 CONECT H16 1 N16 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H19 1 N19 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H78 1 C78 CONECT H79 1 C79 CONECT H801 1 C80 CONECT H802 1 C80 END HET VG4 86 HETNAM VG4 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-meth HETNAM 2 VG4 yl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihy HETNAM 3 VG4 dro-1H-pyrrol-1-yl)-5-propoxybenzamide FORMUL VG4 C33 H44 N4 O5 RESIDUE VG5 86 CONECT C1 3 C2 C6 N77 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N1 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 N8 O9 CONECT N8 3 C7 C10 H8 CONECT O9 1 C7 CONECT C10 4 N8 C11 C12 H10 CONECT C11 4 C10 C14 H111 H112 CONECT C12 4 C10 O13 C15 H12 CONECT O13 2 C12 H13 CONECT C14 3 C11 C56 C60 CONECT C15 4 C12 N16 H151 H152 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C18 C22 H17 CONECT C18 3 C17 N19 O20 CONECT N19 3 C18 C21 H19 CONECT O20 1 C18 CONECT C21 4 N19 C23 C27 H21 CONECT C22 4 C17 H221 H222 H223 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C21 C26 H271 H272 CONECT C56 3 C14 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C14 C59 H60 CONECT N1 3 C5 C67 H1 CONECT C67 4 N1 C68 H671 H672 CONECT C68 4 C67 H681 H682 H683 CONECT N77 3 C1 C78 C81 CONECT C78 4 N77 C79 H78 H7A CONECT C79 4 C78 C80 H79 H7B CONECT C80 4 C79 C81 H801 H802 CONECT C81 3 N77 C80 O88 CONECT O88 1 C81 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H1 1 N1 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H56 1 C56 CONECT H60 1 C60 CONECT H16 1 N16 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H19 1 N19 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H683 1 C68 CONECT H78 1 C78 CONECT H79 1 C79 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H7A 1 C78 CONECT H7B 1 C79 END HET VG5 86 HETNAM VG5 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-met HETNAM 2 VG5 hyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5 HETNAM 3 VG5 -(2-oxopyrrolidin-1-yl)benzamide FORMUL VG5 C32 H45 N5 O4 RESIDUE VG6 76 CONECT C1 3 C2 C6 N38 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N47 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 N8 O9 CONECT N8 3 C7 C10 H8 CONECT O9 1 C7 CONECT C10 4 N8 C11 C12 H10 CONECT C11 4 C10 C14 H111 H112 CONECT C12 4 C10 O13 C15 H12 CONECT O13 2 C12 H13 CONECT C14 3 C11 C17 C21 CONECT C15 4 C12 N16 H151 H152 CONECT N16 3 C15 C59 H16 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C14 C20 H21 CONECT N38 3 C1 C39 H38 CONECT C39 4 N38 C41 H391 H392 CONECT C41 4 C39 H411 H412 H413 CONECT N47 3 C5 C48 C51 CONECT C48 3 N47 C49 O58 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 N47 C50 H511 H512 CONECT O58 1 C48 CONECT C59 4 N16 C61 H591 H592 CONECT C61 3 C59 C64 C68 CONECT C64 3 C61 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C66 C68 C73 CONECT C68 3 C61 C67 H68 CONECT C73 4 C67 F74 F75 F76 CONECT F74 1 C73 CONECT F75 1 C73 CONECT F76 1 C73 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H38 1 N38 CONECT H4 1 C4 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H16 1 N16 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H64 1 C64 CONECT H68 1 C68 CONECT H65 1 C65 CONECT H66 1 C66 END HET VG6 76 HETNAM VG6 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)be HETNAM 2 VG6 nzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1- HETNAM 3 VG6 yl)benzamide FORMUL VG6 C31 H35 F3 N4 O3 RESIDUE VG7 76 CONECT C1 3 C2 C6 N38 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N47 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 N8 O9 CONECT N8 3 C7 C10 H8 CONECT O9 1 C7 CONECT C10 4 N8 C11 C12 H10 CONECT C11 4 C10 C14 H111 H112 CONECT C12 4 C10 O13 C15 H12 CONECT O13 2 C12 H13 CONECT C14 3 C11 C17 C21 CONECT C15 4 C12 N16 H151 H152 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C14 C20 H21 CONECT N38 3 C1 C39 H38 CONECT C39 4 N38 C41 H391 H392 CONECT C41 4 C39 H411 H412 H413 CONECT N47 3 C5 C48 C51 CONECT C48 3 N47 C49 O58 CONECT C49 4 C48 C50 H491 H492 CONECT C50 4 C49 C51 H501 H502 CONECT C51 4 N47 C50 H511 H512 CONECT O58 1 C48 CONECT N16 3 C15 C59 H16 CONECT C59 4 N16 C61 C65 H59 CONECT C61 4 C59 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 4 C62 C64 H631 H632 CONECT C64 4 C63 C65 H641 H642 CONECT C65 4 C59 C64 H651 H652 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H38 1 N38 CONECT H4 1 C4 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H16 1 N16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H59 1 C59 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 END HET VG7 76 HETNAM VG7 N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl HETNAM 2 VG7 ]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide FORMUL VG7 C29 H40 N4 O3 RESIDUE VG8 76 CONECT CBJ 4 CBL NBI HBJ1 HBJ2 CONECT CBL 4 CBJ CBN HBL1 HBL2 CONECT CBN 4 CBL CBM HBN1 HBN2 CONECT CBM 4 CBN CBK HBM1 HBM2 CONECT CBK 4 CBM NBI HBK1 HBK2 CONECT NBI 3 CBJ CBK CBH CONECT CBH 4 NBI CBF CBG HBH CONECT CBF 4 CBH CBD HBF1 HBF2 CONECT CBD 4 CBF NBC HBD1 HBD2 CONECT CBG 4 CBH CBE HBG1 HBG2 CONECT CBE 4 CBG NBC HBE1 HBE2 CONECT NBC 3 CBD CBE CBB CONECT CBB 3 NBC CAZ CAY CONECT CAZ 3 CBB CAO HAZ CONECT CAO 3 CAZ CAJ HAO CONECT CAY 3 CBB CAX CAN CONECT CAX 4 CAY NAU HAX1 HAX2 CONECT NAU 3 CAX CAT CAM CONECT CAT 4 NAU HAT1 HAT2 HAT3 CONECT CAM 3 NAU OAI CAN CONECT OAI 1 CAM CONECT CAN 3 CAY CAM CAJ CONECT CAJ 3 CAO CAN NAE CONECT NAE 3 CAJ C4 HAE CONECT C4 3 NAE N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 CL5 C6 CONECT CL5 1 C5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 NAH CONECT NAH 3 C2 CAL HAH CONECT CAL 3 NAH CAP CAQ CONECT CAP 3 CAL CAV HAP CONECT CAV 3 CAP CBA HAV CONECT CBA 3 CAV CAW HBA CONECT CAW 3 CBA CAQ HAW CONECT CAQ 3 CAL CAW OAR CONECT OAR 2 CAQ CAS CONECT CAS 4 OAR HAS1 HAS2 HAS3 CONECT HBJ1 1 CBJ CONECT HBJ2 1 CBJ CONECT HBL1 1 CBL CONECT HBL2 1 CBL CONECT HBN1 1 CBN CONECT HBN2 1 CBN CONECT HBM1 1 CBM CONECT HBM2 1 CBM CONECT HBK1 1 CBK CONECT HBK2 1 CBK CONECT HBH 1 CBH CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HAZ 1 CAZ CONECT HAO 1 CAO CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAE 1 NAE CONECT H6 1 C6 CONECT HAH 1 NAH CONECT HAP 1 CAP CONECT HAV 1 CAV CONECT HBA 1 CBA CONECT HAW 1 CAW CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS END HET VG8 76 HETNAM VG8 4-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyph HETNAM 2 VG8 enyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1 HETNAM 3 VG8 H-isoindol-1-one FORMUL VG8 C30 H36 Cl1 N7 O2 RESIDUE VG9 51 CONECT N2 3 C2 H21N H22N CONECT C2 3 N2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C4A CONECT N4 3 C4 H41N H42N CONECT N1 2 C2 C8A CONECT C8A 3 N1 N8 C4A CONECT N8 2 C8A C7 CONECT C7 3 N8 C6 H7 CONECT C6 3 C7 C5 C9 CONECT C5 3 C6 C5A C4A CONECT C5A 4 C5 H5A1 H5A2 H5A3 CONECT C4A 3 C4 C8A C5 CONECT C9 4 C6 N10 H91C H92C CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 O2 C13 CONECT O2 2 C12 C21 CONECT C21 4 O2 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O5 CONECT C16 3 C11 C15 H16 CONECT O5 2 C15 C51 CONECT C51 4 O5 C52 H511 H512 CONECT C52 4 C51 H521 H522 H523 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT H7 1 C7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H10 1 N10 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H14 1 C14 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET VG9 51 HETNAM VG9 6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2, HETNAM 2 VG9 3-D]PYRIMIDINE-2,4-DIAMINE FORMUL VG9 C19 H24 N6 O2 RESIDUE VGA 46 CONECT N1 2 C2 C7 CONECT C2 3 N1 C3 N13 CONECT C3 4 C2 N5 C22 H3 CONECT C4 3 N5 C6 C12 CONECT N5 2 C3 C4 CONECT C6 3 C4 C7 C11 CONECT C7 3 N1 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C4 C17 C21 CONECT N13 3 C2 C14 C16 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 C16 O27 H15 CONECT C16 4 N13 C15 H161 H162 CONECT C17 3 C12 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C12 C20 H21 CONECT C22 3 C3 S23 C26 CONECT S23 2 C22 C24 CONECT C24 3 S23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C22 C25 H26 CONECT O27 2 C15 H27 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H27 1 O27 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H25 1 C25 END HET VGA 46 HETNAM VGA 1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2 HETNAM 2 VGA -YL]AZETIDIN-3-OL FORMUL VGA C22 H19 N3 O1 S1 RESIDUE VGB 52 CONECT CBA 4 CAN HBA HBAA HBAB CONECT CAN 4 CBA CAL HAN HANA CONECT CAL 3 CAN OAM NAK CONECT OAM 1 CAL CONECT NAK 3 CAL CAC HNAK CONECT CAC 4 NAK CAB CAD HAC CONECT CAB 4 CAC OAG CAA HAB CONECT OAG 2 CAB HOAG CONECT CAA 4 CAB OAH CAF HAA CONECT OAH 2 CAA HOAH CONECT CAF 4 CAA CAI NAE HAF CONECT CAI 4 CAF OAJ HAI HAIA CONECT OAJ 2 CAI HOAJ CONECT NAE 3 CAF CAQ CAD CONECT CAQ 3 NAE CAP HAQ CONECT CAD 3 CAC NAE NAO CONECT NAO 3 CAD CAP HNAO CONECT CAP 3 CAQ NAO CAR CONECT CAR 4 CAP CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 3 CAS CAU CAY CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAT CAX HAY CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBAB 1 CBA CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAK 1 NAK CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HOAG 1 OAG CONECT HAA 1 CAA CONECT HOAH 1 OAH CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HOAJ 1 OAJ CONECT HAQ 1 CAQ CONECT HNAO 1 NAO CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY END HET VGB 52 HETNAM VGB (5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phen HETNAM 2 VGB ylethyl)-8-(propanoylamino)-5,6,7,8-tetrahydro-1H-imida HETNAM 3 VGB zo[1,2-a]pyridin-4-ium FORMUL VGB C19 H26 N3 O4 1+ RESIDUE VGC 45 CONECT C15 4 C18 C14 H151 H152 CONECT C18 4 C15 C19 H181 H182 CONECT C19 4 C18 C17 H191 H192 CONECT C17 4 C19 C16 H171 H172 CONECT C16 4 C17 C14 H161 H162 CONECT C14 4 C15 C16 C5 H14 CONECT C5 3 C14 C2 C7 CONECT C2 3 C5 S1 C1 CONECT S1 2 C2 C3 CONECT C3 3 S1 C6 C4 CONECT C6 3 C3 O1 O2 CONECT O1 2 C6 H1 CONECT O2 1 C6 CONECT C4 3 C3 C1 H4 CONECT C1 3 C2 C4 N1 CONECT N1 3 C1 C20 C7 CONECT C20 4 N1 H201 H202 H203 CONECT C7 3 C5 N1 C8 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H14 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H4 1 C4 CONECT H1 1 O1 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET VGC 45 HETNAM VGC 6-CYCLOHEXYL-4-METHYL-5-PHENYL-4H-THIENO[3,2-B]PYRROLE- HETNAM 2 VGC 2-CARBOXYLIC ACID FORMUL VGC C20 H21 N1 O2 S1 RESIDUE VGD 17 CONECT CLA 1 CAH CONECT CAH 3 CLA CAC CAE CONECT CAC 3 CAH CAD HAC CONECT CAD 3 CAC CAK HAD CONECT CAK 3 CAD CAJ NAG CONECT CAJ 3 CAK CAE NAF CONECT CAE 3 CAH CAJ HAE CONECT NAG 2 CAK CAI CONECT CAI 3 NAG NAF NAA CONECT NAF 3 CAJ CAI HNAF CONECT NAA 3 CAI HNAA HNAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HNAF 1 NAF CONECT HNAA 1 NAA CONECT HNAB 1 NAA END HET VGD 17 HETNAM VGD 6-chloro-1H-benzimidazol-2-amine FORMUL VGD C7 H6 Cl1 N3 RESIDUE VGF 40 CONECT CAN 3 CAS CAQ HAN CONECT CAS 3 CAN CLAC CAR CONECT CLAC 1 CAS CONECT CAR 3 CAS CLAB CAK CONECT CLAB 1 CAR CONECT CAK 3 CAR CAJ HAK CONECT CAJ 3 CAK CAQ HAJ CONECT CAQ 3 CAN CAJ CAO CONECT CAO 4 CAQ NAY HAO1 HAO2 CONECT NAY 3 CAO CAX CAU CONECT CAX 3 NAY CAW CAV CONECT CAU 3 NAY NAA NAP CONECT NAA 3 CAU HAA1 HAA2 CONECT NAP 2 CAU CAW CONECT CAW 3 CAX NAP CAM CONECT CAM 3 CAW CAG HAM CONECT CAG 3 CAM CAL HAG CONECT CAL 3 CAG CAV HAL CONECT CAV 3 CAX CAL CAT CONECT CAT 3 CAV CAH CAI CONECT CAH 3 CAT CAE HAH CONECT CAE 3 CAH CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAI HAF CONECT CAI 3 CAT CAF HAI CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF END HET VGF 40 HETNAM VGF 1-(3,4-DICHLOROBENZYL)-7-PHENYL-1H-BENZIMIDAZOL-2-AMINE FORMUL VGF C20 H15 Cl2 N3 RESIDUE VGG 43 CONECT C20 4 C19 H201 H202 H203 CONECT C19 4 C20 C21 C22 N7 CONECT C21 4 C19 H211 H212 H213 CONECT C22 4 C19 H221 H222 H223 CONECT N7 3 C19 N8 C3 CONECT N8 2 N7 C9 CONECT C3 3 N7 N2 C4 CONECT N2 2 C3 C1 CONECT C1 3 N2 N6 H1 CONECT N6 2 C1 C5 CONECT C5 3 N6 N10 C4 CONECT N10 3 C5 H101 H102 CONECT C4 3 C3 C5 C9 CONECT C9 3 N8 C4 C11 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 C18 CONECT C18 4 C14 H181 H182 H183 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H1 1 C1 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET VGG 43 HETNAM VGG 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrim HETNAM 2 VGG idin-4-amine FORMUL VGG C17 H21 N5 RESIDUE VGH 52 CONECT CL 1 C13 CONECT C13 3 CL C3 C17 CONECT C3 3 C13 C2 H3 CONECT C2 3 C3 C12 H2 CONECT C12 3 C2 F C18 CONECT F 1 C12 CONECT C17 3 C13 C18 C21 CONECT C18 3 C12 C17 CL2 CONECT CL2 1 C18 CONECT C21 4 C17 C1 O27 H21 CONECT C1 4 C21 H11C H12C H13C CONECT O27 2 C21 C15 CONECT C15 3 O27 C4 C19 CONECT C4 3 C15 C14 H4 CONECT C19 3 C15 N22 N23 CONECT N22 3 C19 H221 H222 CONECT N23 2 C19 C5 CONECT C5 3 N23 C14 H5 CONECT C14 3 C4 C5 C16 CONECT C16 3 C14 C6 C7 CONECT C6 3 C16 N24 H6 CONECT C7 3 C16 N26 H7 CONECT N26 3 C7 N24 C20 CONECT N24 2 C6 N26 CONECT C20 4 N26 C8 C9 H20 CONECT C8 4 C20 C10 H81C H82C CONECT C10 4 C8 N25 H101 H102 CONECT N25 3 C10 C11 H25 CONECT C11 4 N25 C9 H111 H112 CONECT C9 4 C20 C11 H91C H92C CONECT H3 1 C3 CONECT H2 1 C2 CONECT H21 1 C21 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H20 1 C20 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H25 1 N25 CONECT H111 1 C11 CONECT H112 1 C11 END HET VGH 52 HETSYN VGH CRIZOTINIB HETNAM VGH 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-pip HETNAM 2 VGH eridin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine FORMUL VGH C21 H22 Cl2 F1 N5 O1 RESIDUE VGI 41 CONECT C14 3 C15 C13 H14 CONECT C15 3 C14 BR1 C16 CONECT BR1 1 C15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 N2 CONECT N2 3 C13 C9 C12 CONECT C9 3 N2 O1 C3 CONECT O1 1 C9 CONECT C12 3 N2 O2 C8 CONECT O2 1 C12 CONECT C8 3 C12 C10 C2 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C7 H11 CONECT C7 3 C11 C1 H7 CONECT C1 3 C7 C2 C6 CONECT C2 3 C8 C1 C3 CONECT C3 3 C9 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N1 CONECT N1 3 C6 C19 H1 CONECT C19 4 N1 C20 H191 H192 CONECT C20 4 C19 O3 H201 H202 CONECT O3 2 C20 H3 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H3 1 O3 END HET VGI 41 HETNAM VGI 2-(3-BROMOPHENYL)-6-[(2-HYDROXYETHYL)AMINO]-1H-BENZO[DE HETNAM 2 VGI ]ISOQUINOLINE-1,3(2H)-DIONE FORMUL VGI C20 H15 Br1 N2 O3 RESIDUE VGJ 62 CONECT O1 2 C15 H1 CONECT C15 3 O1 O2 C14 CONECT O2 1 C15 CONECT C14 4 C15 C13 H141 H142 CONECT C13 4 C14 C16 C12 H13 CONECT C16 4 C13 H161 H162 H163 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C17 C8 H9 CONECT C17 4 C9 H171 H172 H173 CONECT C8 4 C9 C7 H81C H82C CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C18 C4 H5 CONECT C18 4 C5 H181 H182 H183 CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 C19 C20 HA CONECT C19 4 C1 H191 H192 H193 CONECT C20 4 C1 H201 H202 H203 CONECT H1 1 O1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H9 1 C9 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H5 1 C5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT HA 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET VGJ 62 HETNAM VGJ (3R,7S,11S)-3,7,11,15-tetramethylhexadecanoic acid FORMUL VGJ C20 H40 O2 RESIDUE VGK 48 CONECT C01 4 O02 H011 H012 H013 CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C26 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 C22 CONECT C06 3 C05 C07 C21 CONECT C07 3 C06 N08 H07 CONECT N08 2 C07 C09 CONECT C09 3 N08 N10 C11 CONECT N10 3 C09 H101 H102 CONECT C11 3 C09 C12 C21 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 H18 CONECT C19 3 C15 C20 H19 CONECT C20 3 C12 C19 H20 CONECT C21 3 C06 C11 H21 CONECT C22 3 C05 C23 H22 CONECT C23 3 C22 O24 C26 CONECT O24 2 C23 C25 CONECT C25 4 O24 H251 H252 H253 CONECT C26 3 C03 C23 O27 CONECT O27 2 C26 C28 CONECT C28 4 O27 H281 H282 H283 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H04 1 C04 CONECT H22 1 C22 CONECT H07 1 C07 CONECT H21 1 C21 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H18 1 O18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET VGK 48 HETNAM VGK 4-[2-AMINO-5-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-3-YL]BENZO HETNAM 2 VGK IC ACID FORMUL VGK C21 H20 N2 O5 RESIDUE VGL 13 CONECT C1 3 C2 C6 N2 CONECT C3 3 C4 N2 H3 CONECT C4 3 C3 N5 H4 CONECT C2 3 C1 O1 O2 CONECT C6 3 C1 N5 H6 CONECT O1 1 C2 CONECT O2 2 C2 H2 CONECT N2 2 C1 C3 CONECT N5 2 C4 C6 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H2 1 O2 END HET VGL 13 HETSYN VGL PYRAZINOIC ACID HETNAM VGL PYRAZINE-2-CARBOXYLIC ACID FORMUL VGL C5 H4 N2 O2 RESIDUE VGM 42 CONECT C01 4 O02 H011 H012 H013 CONECT O02 2 C01 C03 CONECT C03 3 O02 C04 C24 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 C22 CONECT C06 3 C05 C07 C21 CONECT C07 3 C06 N08 H07 CONECT N08 2 C07 C09 CONECT C09 3 N08 N10 C11 CONECT N10 3 C09 H101 H102 CONECT C11 3 C09 C12 C21 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 N17 O18 CONECT N17 3 C16 H171 H172 CONECT O18 1 C16 CONECT C19 3 C15 C20 H19 CONECT C20 3 C12 C19 H20 CONECT C21 3 C06 C11 H21 CONECT C22 3 C05 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C03 C23 O25 CONECT O25 2 C24 H25 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H04 1 C04 CONECT H22 1 C22 CONECT H07 1 C07 CONECT H21 1 C21 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 C13 CONECT H20 1 C20 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H171 1 N17 CONECT H172 1 N17 CONECT H23 1 C23 CONECT H25 1 O25 END HET VGM 42 HETNAM VGM 4-[2-AMINO-5-(4-HYDROXY-3-METHOXYPHENYL)PYRIDIN-3-YL]BE HETNAM 2 VGM NZAMIDE FORMUL VGM C19 H17 N3 O3 RESIDUE VGN 42 CONECT CB 3 CG C6 HB CONECT CG 3 CB C3 HG CONECT C16 3 C17 C12 C13 CONECT O1 1 C5 CONECT C22 3 C19 C21 H22 CONECT C9 3 C13 C23 H9 CONECT C19 3 C22 C17 H19 CONECT C17 3 C16 C19 C18 CONECT C8 3 C12 C23 H8 CONECT C12 3 C16 C8 H12 CONECT C18 3 C17 C20 H18 CONECT C6 3 CB C4 N10 CONECT C3 3 CG C2 C23 CONECT C4 3 C6 C5 C2 CONECT O2 2 C5 HA CONECT C13 3 C16 C9 H13 CONECT C5 3 O1 C4 O2 CONECT C2 3 C3 C4 H2 CONECT C21 3 C22 C20 H21 CONECT C23 3 C9 C8 C3 CONECT C20 3 C18 C21 H20 CONECT N10 3 C6 C14 H10 CONECT C1 4 C14 H11C H12C H13C CONECT C14 3 N10 C1 O15 CONECT O15 1 C14 CONECT HB 1 CB CONECT HG 1 CG CONECT H12 1 C12 CONECT H13 1 C13 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H9 1 C9 CONECT H18 1 C18 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H10 1 N10 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 END HET VGN 42 HETNAM VGN 2-ACETAMIDO-5-(4-PHENYLPHENYL)BENZOIC ACID FORMUL VGN C21 H17 N1 O3 RESIDUE VGP 64 CONECT C 4 O04 H HA HB CONECT O 2 C24 HO CONECT C01 3 C02 C06 H01 CONECT O01 2 C07 C11 CONECT C02 3 C01 C03 H02 CONECT O02 2 C06 HO02 CONECT C03 3 C02 C04 C21 CONECT O03 2 C10 C26 CONECT C04 3 C03 C05 C07 CONECT O04 2 C C17 CONECT C05 3 C04 C06 C10 CONECT O05 2 C11 H27 CONECT C06 3 C01 O02 C05 CONECT O06 2 C21 C23 CONECT C07 3 O01 C04 C08 CONECT O07 2 C22 HO07 CONECT C08 3 C07 C09 C13 CONECT O08 2 C20 HO08 CONECT C09 3 C08 C10 H09 CONECT C10 3 O03 C05 C09 CONECT C11 4 O01 O05 C12 H28 CONECT C12 3 C11 C13 C14 CONECT C13 3 C08 C12 C17 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 O04 C13 C16 CONECT C18 3 C15 C19 H18 CONECT C19 3 C18 H19 H19A CONECT C20 4 O08 C21 C22 H20 CONECT C21 4 C03 O06 C20 H21 CONECT C22 4 O07 C20 C23 H22 CONECT C23 4 O06 C22 C24 H23 CONECT C24 4 O C23 C25 H24 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 O03 H26 H26A H26B CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HO 1 O CONECT H01 1 C01 CONECT H02 1 C02 CONECT HO02 1 O02 CONECT HO07 1 O07 CONECT HO08 1 O08 CONECT H09 1 C09 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 O05 CONECT H28 1 C11 END HET VGP 64 HETSYN VGP pregilvocarcin V HETNAM VGP (1R)-1,4-anhydro-6-deoxy-1-[(6R)-8-ethenyl-1,6-dihydrox HETNAM 2 VGP y-10,12-dimethoxy-6H-dibenzo[c,h]chromen-4-yl]-D-galact HETNAM 3 VGP itol FORMUL VGP C27 H28 O9 RESIDUE VH0 28 CONECT N11 3 C23 C10 H2 CONECT C23 4 N11 C24 H231 H232 CONECT C10 4 N11 C8 C25 H10 CONECT C8 3 C10 O9 OXT CONECT O9 1 C8 CONECT C25 4 C10 C24 H251 H252 CONECT C24 4 C23 C25 N26 H24 CONECT N26 3 C24 N27 C30 CONECT N27 2 N26 N28 CONECT N28 2 N27 C29 CONECT C30 3 N26 C29 H30 CONECT C29 3 N28 C30 C31 CONECT C31 4 C29 N32 H311 H312 CONECT N32 3 C31 H32 H3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H10 1 C10 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 N32 CONECT H2 1 N11 CONECT H3 1 N32 CONECT OXT 2 C8 HXT CONECT HXT 1 OXT END HET VH0 28 HETNAM VH0 (2S,4S)-4-[4-(aminomethyl)-1,2,3-triazol-1-yl]pyrrolidi HETNAM 2 VH0 ne-2-carboxylic acid FORMUL VH0 C8 H13 N5 O2 RESIDUE VH1 40 CONECT CAJ 3 CAH CAR HAJ CONECT CAH 3 CAJ CAQ HAH CONECT CAQ 3 CAH NAA CAI CONECT NAA 3 CAQ HAA1 HAA2 CONECT CAI 3 CAQ CAK HAI CONECT CAK 3 CAI CAR HAK CONECT CAR 3 CAJ CAK CAP CONECT CAP 4 CAR NAZ HAP1 HAP2 CONECT NAZ 3 CAP CAU CAT CONECT CAU 3 NAZ OAC CAX CONECT OAC 1 CAU CONECT CAX 3 CAU CAY CAO CONECT CAY 3 CAX CAV CAW CONECT CAO 3 CAX CAS HAO CONECT CAS 3 CAO SBA CAN CONECT SBA 4 CAS OAF OAE OAD CONECT OAF 1 SBA CONECT OAE 1 SBA CONECT OAD 1 SBA CONECT CAN 3 CAS CAV HAN CONECT CAV 3 CAY CAN CAL CONECT CAL 3 CAV CAG HAL CONECT CAG 3 CAL CAM HAG CONECT CAM 3 CAG CAW HAM CONECT CAW 3 CAY CAM CAT CONECT CAT 3 NAZ CAW OAB CONECT OAB 1 CAT CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAG 1 CAG CONECT HAM 1 CAM END HET VH1 40 HETNAM VH1 2-(4-AMINOBENZYL)-1,3-DIOXO-2,3-DIHYDRO-1H-BENZO[DE]ISO HETNAM 2 VH1 QUINOLINE-5-SULFONATE FORMUL VH1 C19 H13 N2 O5 S1 1- RESIDUE VH2 43 CONECT CBA 3 CAP CAZ CAW CONECT CAP 3 CBA CAG HAP CONECT CAG 3 CAP CAF HAG CONECT CAF 3 CAG CAN HAF CONECT CAN 3 CAF CAZ HAN CONECT CAZ 3 CBA CAN CAO CONECT CAO 3 CAZ CAH HAO CONECT CAH 3 CAO CAK HAH CONECT CAK 3 CAH CAW HAK CONECT CAW 3 CBA CAK SBB CONECT SBB 4 CAW OAB OAC NAR CONECT OAB 1 SBB CONECT OAC 1 SBB CONECT NAR 3 SBB CAV HAR CONECT CAV 3 NAR SAS NAQ CONECT SAS 2 CAV CAY CONECT NAQ 2 CAV CAX CONECT CAX 3 NAQ OAA CAY CONECT OAA 2 CAX HAA CONECT CAY 3 SAS CAX CAE CONECT CAE 4 CAY CAU HAE1 HAE2 CONECT CAU 3 CAE CAL CAM CONECT CAL 3 CAU CAI HAL CONECT CAI 3 CAL CAT HAI CONECT CAT 3 CAI BR CAJ CONECT BR 1 CAT CONECT CAJ 3 CAT CAM HAJ CONECT CAM 3 CAU CAJ HAM CONECT HAP 1 CAP CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAR 1 NAR CONECT HAA 1 OAA CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET VH2 43 HETSYN VH2 PITSTOP 2 HETNAM VH2 N-[5-[(4-BROMOPHENYL)METHYL]-4-HYDROXY-1,3-THIAZOL-2-YL HETNAM 2 VH2 ]NAPHTHALENE-1-SULFONAMIDE FORMUL VH2 C20 H15 Br1 N2 O3 S2 RESIDUE VHA 48 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 C3 C24 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H4 H4A H4B CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 O13 H12 H12A CONECT O13 2 C12 C14 CONECT C14 3 O13 C15 C16 CONECT C15 3 C14 C19 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C15 C18 S20 CONECT S20 2 C19 C21 CONECT C21 3 S20 N22 C23 CONECT N22 2 C21 C26 CONECT C23 3 C21 C24 H23 CONECT C24 3 C2 C23 N25 CONECT N25 2 C24 C26 CONECT C26 3 N22 N25 N27 CONECT N27 3 C26 HN27 HN2A CONECT H1 1 C1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT HN2A 1 N27 END HET VHA 48 HETNAM VHA 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1 HETNAM 2 VHA .1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19 HETNAM 3 VHA ,21-nonaen-4-amine FORMUL VHA C21 H21 N3 O2 S1 RESIDUE VHC 51 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 4 C4 H5 H5A H5B CONECT C6 3 C4 C7 C27 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 C9 CONECT C9 3 C8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C13 HN11 CONECT C13 4 N11 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 O16 H15 H15A CONECT O16 2 C15 C17 CONECT C17 3 O16 C18 C19 CONECT C18 3 C17 C22 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 S23 CONECT S23 2 C22 C24 CONECT C24 3 S23 N25 C26 CONECT N25 2 C24 C29 CONECT C26 3 C24 C27 H26 CONECT C27 3 C6 C26 N28 CONECT N28 2 C27 C29 CONECT C29 3 N25 N28 N30 CONECT N30 3 C29 HN30 HN3A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H7 1 C7 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT HN30 1 N30 CONECT HN3A 1 N30 END HET VHC 51 HETNAM VHC 4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetra HETNAM 2 VHC cyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8 HETNAM 3 VHC (24),9,11,19,21-nonaen-18-one FORMUL VHC C22 H22 N4 O2 S1 RESIDUE VHD 41 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31C H32C H33C CONECT C4 3 C2 C5 C21 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C17 CONECT C10 4 N9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 N9 C16 H171 H172 CONECT C18 3 C6 O19 C20 CONECT O19 2 C18 H19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C4 C20 O22 CONECT O22 2 C21 H22 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 O19 CONECT H20 1 C20 CONECT H22 1 O22 END HET VHD 41 HETNAM VHD 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETH HETNAM 2 VHD YL)BENZENE-1,3-DIOL FORMUL VHD C18 H19 N1 O3 RESIDUE VHE 50 CONECT C1 3 C2 C6 C12 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 O9 N10 CONECT C8 4 C4 H8 H8A H8B CONECT O9 1 C7 CONECT N10 3 C7 C19 HN10 CONECT C11 4 C2 H11 H11A H11B CONECT C12 3 C1 C13 N17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 S27 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 N18 CONECT N17 2 C12 C16 CONECT N18 3 C16 HN18 HN1A CONECT C19 4 N10 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C21 C23 HN22 CONECT C23 3 N22 C24 O25 CONECT C24 4 C23 C26 H24 H24A CONECT O25 1 C23 CONECT C26 4 C24 S27 H26 H26A CONECT S27 2 C14 C26 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN22 1 N22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 END HET VHE 50 HETNAM VHE 4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricycl HETNAM 2 VHE o[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-hexaen HETNAM 3 VHE e-10,16-dione FORMUL VHE C19 H23 N5 O2 S1 RESIDUE VHH 38 CONECT N1 3 C3 C5 C18 CONECT S1 2 C2 C6 CONECT C2 4 S1 C4 C7 H2 CONECT N2 3 C3 C4 C17 CONECT C3 3 N1 N2 O3 CONECT O3 1 C3 CONECT C4 4 C2 N2 C5 H4 CONECT C5 4 N1 C4 C6 H5 CONECT C6 4 S1 C5 H6 H6A CONECT C7 4 C2 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 O11 O12 CONECT O11 2 C11 HO11 CONECT O12 1 C11 CONECT C17 4 N2 H17 H17A H17B CONECT C18 4 N1 H18 H18A H18B CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO11 1 O11 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET VHH 38 HETNAM VHH 5-[(3aS,4S,6aR)-1,3-dimethyl-2-oxohexahydro-1H-thieno[3 HETNAM 2 VHH ,4-d]imidazol-4-yl]pentanoic acid FORMUL VHH C12 H20 N2 O3 S1 RESIDUE VHI 48 CONECT N1 3 C3 C5 C17 CONECT S1 2 C2 C6 CONECT C2 4 S1 C4 C7 H2 CONECT N2 3 C3 C4 HN2 CONECT C3 3 N1 N2 O3 CONECT O3 1 C3 CONECT C4 4 C2 N2 C5 H4 CONECT C5 4 N1 C4 C6 H5 CONECT C6 4 S1 C5 H6 H6A CONECT C7 4 C2 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 O11 O12 CONECT O11 1 C11 CONECT O12 2 C11 HO12 CONECT C17 3 N1 O18 O19 CONECT O18 2 C17 C20 CONECT O19 1 C17 CONECT C20 4 O18 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO12 1 O12 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET VHI 48 HETNAM VHI 5-{(3aS,4S,6aR)-1-[(benzyloxy)carbonyl]-2-oxohexahydro- HETNAM 2 VHI 1H-thieno[3,4-d]imidazol-4-yl}pentanoic acid FORMUL VHI C18 H22 N2 O5 S1 RESIDUE VHS 52 CONECT CL2 1 C18 CONECT C18 3 CL2 C12 C17 CONECT C12 3 C18 F C2 CONECT F 1 C12 CONECT C2 3 C12 C3 H2 CONECT C3 3 C2 C13 H3 CONECT C13 3 C3 CL C17 CONECT CL 1 C13 CONECT C17 3 C18 C13 C21 CONECT C21 4 C17 C1 O27 H21 CONECT C1 4 C21 H11C H12C H13C CONECT O27 2 C21 C15 CONECT C15 3 O27 C4 C19 CONECT C4 3 C15 C14 H4 CONECT C19 3 C15 N22 N23 CONECT N22 3 C19 H221 H222 CONECT N23 2 C19 C5 CONECT C5 3 N23 C14 H5 CONECT C14 3 C4 C5 C16 CONECT C16 3 C14 C7 C6 CONECT C7 3 C16 N26 H7 CONECT C6 3 C16 N24 H6 CONECT N24 2 C6 N26 CONECT N26 3 C7 N24 C20 CONECT C20 4 N26 C8 C9 H20 CONECT C8 4 C20 C10 H81C H82C CONECT C10 4 C8 N25 H101 H102 CONECT N25 3 C10 C11 H25 CONECT C11 4 N25 C9 H111 H112 CONECT C9 4 C20 C11 H91C H92C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H21 1 C21 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H20 1 C20 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H25 1 N25 CONECT H111 1 C11 CONECT H112 1 C11 END HET VHS 52 HETSYN VHS S-CRIZOTINIB HETNAM VHS 3-[(1S)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-(1-PIP HETNAM 2 VHS ERIDIN-4-YLPYRAZOL-4-YL)PYRIDIN-2-AMINE FORMUL VHS C21 H22 Cl2 F1 N5 O1 RESIDUE VHW 91 CONECT C1 4 C2 C4 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 C6 C10 CONECT C4 4 C1 C5 H4 H4A CONECT C5 4 C4 C6 C9 C22 CONECT C6 4 C3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C5 C8 C21 H9 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 O19 H14 CONECT C15 4 C14 C16 O37 H15 CONECT C16 4 C15 C17 O20 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 H18 H18A CONECT O19 2 C14 HO19 CONECT O20 2 C16 HO20 CONECT C21 4 C9 C23 C24 H21 CONECT C22 4 C5 H22 H22A H22B CONECT C23 3 C21 C25 H23 CONECT C24 4 C21 H24 H24A H24B CONECT C25 3 C23 C26 C29 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 C31 C32 CONECT C29 3 C25 C28 O30 CONECT O30 1 C29 CONECT C31 4 C28 C33 H31 H31A CONECT C32 3 C28 O34 O35 CONECT C33 4 C31 H33 H33A H33B CONECT O34 2 C32 C36 CONECT O35 1 C32 CONECT C36 4 O34 H36 H36A H36B CONECT O37 2 C15 C38 CONECT C38 4 O37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C39 O41 H40 H40A CONECT O41 2 C40 HO41 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO19 1 O19 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT HO41 1 O41 END HET VHW 91 HETNAM VHW methyl (1S,3E)-3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3 HETNAM 2 VHW R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylide HETNAM 3 VHW necyclohexylidene]ethylidene}-7a-methyloctahydro-1H-ind HETNAM 4 VHW en-1-yl]propylidene}-1-ethyl-2-oxocyclopentanecarboxyla HETNAM 5 VHW te (non-preferred name) FORMUL VHW C34 H50 O7 RESIDUE VI 35 CONECT O23 2 C18 HO23 CONECT C18 3 O23 O22 C4 CONECT O22 1 C18 CONECT C4 3 C18 N5 C3 CONECT N5 3 C4 C6 N1 CONECT C6 3 N5 C11 C7 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT N1 2 N5 C2 CONECT C3 3 C4 C19 C2 CONECT C19 3 C3 O21 O20 CONECT O21 2 C19 HO21 CONECT O20 1 C19 CONECT C2 3 N1 C3 C12 CONECT C12 3 C2 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT HO23 1 O23 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT HO21 1 O21 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 END HET VI 35 HETNAM VI 1,3-DIPHENYL-1H-PYRAZOLE-4,5-DICARBOXYLIC ACID FORMUL VI C17 H12 N2 O4 RESIDUE VIA 63 CONECT C34 4 C33 H341 H342 H343 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C30 H321 H322 CONECT C30 3 C32 N29 C25 CONECT N29 2 C30 N28 CONECT N28 3 N29 C31 C24 CONECT C31 4 N28 H311 H312 H313 CONECT C24 3 N28 C23 C25 CONECT C23 3 C24 O27 N22 CONECT O27 1 C23 CONECT N22 3 C23 C21 H22 CONECT C21 3 N22 N26 C9 CONECT N26 2 C21 C25 CONECT C25 3 C30 C24 N26 CONECT C9 3 C21 C8 C4 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 S10 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C9 C5 O3 CONECT O3 2 C4 C2 CONECT C2 4 O3 C1 H21 H22A CONECT C1 4 C2 H11 H12 H13 CONECT S10 4 C7 O11 O12 N14 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N14 3 S10 C19 C15 CONECT C19 4 N14 C18 H191 H192 CONECT C18 4 C19 N17 H181 H182 CONECT N17 3 C18 C20 C16 CONECT C20 4 N17 H201 H202 H203 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 N14 C16 H151 H152 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H22 1 N22 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 END HET VIA 63 HETSYN VIA SILDENAFIL, VIAGRA HETNAM VIA 5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL} HETNAM 2 VIA -1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7- HETNAM 3 VIA ONE FORMUL VIA C22 H30 N6 O4 S1 RESIDUE VIB 35 CONECT CM2 4 C2A HM21 HM22 HM23 CONECT N4A 3 C4A H4A1 H4A2 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT O1 2 C7 HO1 CONECT C7 4 O1 C6 HC71 HC72 CONECT C6 4 C7 C5 HC61 HC62 CONECT C2 3 S1 N3 HC2 CONECT S1 2 C2 C5 CONECT C5 3 C6 S1 C4 CONECT C4 3 CM4 C5 N3 CONECT N3 3 C2 C4 C7A CONECT C7A 4 N3 C5A H7A1 H7A2 CONECT C4A 3 N4A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 CM2 N3A N1A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A H6AC CONECT C5A 3 C7A C4A C6A CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4A1 1 N4A CONECT H4A2 1 N4A CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HO1 1 O1 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC2 1 C2 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H6AC 1 C6A END HET VIB 35 HETSYN VIB THIAMIN, VITAMIN B1 HETNAM VIB 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY- HETNAM 2 VIB ETHYL)-4-METHYL-THIAZOL-3-IUM FORMUL VIB C12 H17 N4 O1 S1 1+ RESIDUE VIF 76 CONECT C10 3 C20 C18 H1 CONECT C13 4 N01 C12 H2 H39 CONECT C15 3 N01 O03 C23 CONECT C17 4 N02 C18 H3 H4 CONECT C20 3 C10 C21 C24 CONECT C21 3 C20 C22 H5 CONECT C22 4 C21 O04 C14 H6 CONECT C24 4 C20 H7 H8 H9 CONECT C26 4 C05 H10 H11 H12 CONECT N 2 C23 C27 CONECT C 4 C06 C16 C19 H13 CONECT O 1 C03 CONECT C01 3 C02 C03 H14 CONECT N01 3 C13 C15 C09 CONECT O01 2 C06 C08 CONECT C02 3 C01 C05 H16 CONECT N02 3 C17 C03 H18 CONECT O02 1 C08 CONECT C03 3 O C01 N02 CONECT O03 1 C15 CONECT C04 4 C07 C27 H19 H20 CONECT O04 2 C22 H21 CONECT C05 4 C26 C02 C06 H22 CONECT O05 2 C25 C27 CONECT C06 4 C O01 C05 H23 CONECT C07 4 C04 C14 F H24 CONECT C08 3 O01 O02 C09 CONECT C09 4 N01 C08 C11 H25 CONECT C11 4 C09 C12 H26 H27 CONECT C12 4 C13 C11 H28 H15 CONECT C14 4 C22 C07 H29 H30 CONECT C16 4 C H31 H32 H33 CONECT C18 3 C10 C17 H34 CONECT C19 4 C H35 H36 H37 CONECT C23 3 C15 N C25 CONECT C25 3 O05 C23 H38 CONECT C27 3 N C04 O05 CONECT F 1 C07 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C17 CONECT H4 1 C17 CONECT H5 1 C21 CONECT H6 1 C22 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C CONECT H14 1 C01 CONECT H16 1 C02 CONECT H18 1 N02 CONECT H19 1 C04 CONECT H20 1 C04 CONECT H21 1 O04 CONECT H22 1 C05 CONECT H23 1 C06 CONECT H24 1 C07 CONECT H25 1 C09 CONECT H26 1 C11 CONECT H27 1 C11 CONECT H28 1 C12 CONECT H29 1 C14 CONECT H30 1 C14 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C16 CONECT H34 1 C18 CONECT H35 1 C19 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C25 CONECT H39 1 C13 CONECT H15 1 C12 END HET VIF 76 HETNAM VIF Flopristin FORMUL VIF C28 H38 F1 N3 O6 RESIDUE VIG 22 CONECT C1' 3 O1' O2' C1 CONECT O1' 2 C1' H1' CONECT O2' 1 C1' CONECT C1 4 C1' C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 N3 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 H5C1 H5C2 H5C3 CONECT N3 3 C3 H3N1 H3N2 CONECT H1' 1 O1' CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H5C3 1 C5 CONECT H3N1 1 N3 CONECT H3N2 1 N3 END HET VIG 22 HETNAM VIG 4-AMINO HEXANOIC ACID FORMUL VIG C6 H13 N1 O2 RESIDUE VII 35 CONECT C17 3 C16 C12 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C17 C13 C10 CONECT C10 3 C12 O11 C9 CONECT O11 2 C10 C7 CONECT C9 3 C10 C18 C8 CONECT C18 3 C9 O22 O23 CONECT O22 1 C18 CONECT O23 2 C18 HO23 CONECT C8 3 C9 C19 C7 CONECT C19 3 C8 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 HO21 CONECT C7 3 O11 C8 C1 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HO23 1 O23 CONECT HO21 1 O21 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET VII 35 HETSYN VII 2-5-DIPHENYL-3,4-FURANDICARBOXYLIC ACID HETNAM VII 2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID FORMUL VII C18 H12 O5 RESIDUE VIN 56 CONECT C1 3 C2 C3 N1 CONECT C2 3 C1 C4 C5 CONECT C3 3 C1 C6 C7 CONECT N1 3 C1 C8 C9 CONECT C4 3 C2 C10 C11 CONECT C5 3 C2 C8 C12 CONECT C6 3 C3 C10 C13 CONECT C7 4 C3 C14 H7 H7A CONECT C8 3 N1 C5 C15 CONECT C9 4 N1 C16 H9 H9A CONECT C10 3 C4 C6 C17 CONECT C11 3 C4 N2 H11 CONECT C12 3 C5 C18 H12 CONECT C13 3 C6 C19 C20 CONECT C14 4 C7 C19 H14 H14A CONECT C15 3 C8 C21 H15 CONECT C16 4 C9 O1 H16 H16A CONECT C17 3 C10 N2 O2 CONECT N2 2 C11 C17 CONECT C18 3 C12 C21 H18 CONECT C19 3 C13 C14 C22 CONECT C20 3 C13 C23 H20 CONECT C21 3 C15 C18 H21 CONECT O1 2 C16 HO1 CONECT O2 1 C17 CONECT C22 3 C19 C24 H22 CONECT C23 3 C20 C24 H23 CONECT C24 3 C22 C23 O3 CONECT O3 2 C24 C25 CONECT C25 4 O3 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO1 1 O1 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET VIN 56 HETNAM VIN 12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronap HETNAM 2 VIN htho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one FORMUL VIN C27 H24 N2 O3 RESIDUE VIO 34 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 3 NE CH1 NH2 CONECT CH1 4 CZ C1 HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C1 4 CH1 C2 H11 H12 CONECT C2 4 C1 H21 H22 H23 CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HH11 1 CH1 CONECT HH12 1 CH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET VIO 34 HETNAM VIO N5-(1-IMINO-3-BUTENYL)-L-ORNITHINE FORMUL VIO C9 H20 N3 O2 1+ RESIDUE VIQ 46 CONECT O2 1 S CONECT S 4 O2 O3 N1 C7 CONECT O3 1 S CONECT N1 3 S C1 H1 CONECT C1 3 N1 C2 C4 CONECT C2 3 C1 C6 N2 CONECT C6 4 C2 H61C H62C H63C CONECT N2 3 C2 C3 N3 CONECT C3 4 N2 H31C H32C H33C CONECT N3 2 N2 C4 CONECT C4 3 C1 N3 C5 CONECT C5 4 C4 H51C H52C H53C CONECT C7 3 S C8 C13 CONECT C8 3 C7 C16 C9 CONECT C16 4 C8 H161 H162 H163 CONECT C9 3 C8 C10 C11 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C9 O1 C12 CONECT O1 2 C11 C15 CONECT C15 4 O1 H151 H152 H153 CONECT C12 3 C11 C13 H12 CONECT C13 3 C7 C12 C14 CONECT C14 4 C13 H141 H142 H143 CONECT H1 1 N1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET VIQ 46 HETNAM VIQ 4-METHOXY-2,3,6-TRIMETHYL-N-(1,3,5-TRIMETHYL-1H-PYRAZOL HETNAM 2 VIQ -4-YL)BENZENESULFONAMIDE FORMUL VIQ C16 H23 N3 O3 S1 RESIDUE VIR 73 CONECT C1 3 C2 C37 N5 CONECT C10 3 C13 N9 O11 CONECT C12 3 C8 O11 H12 CONECT C13 4 C10 C14 H131 H132 CONECT C14 3 C13 C16 O15 CONECT C16 4 C14 C17 H161 H162 CONECT C17 4 C16 C19 O18 H17 CONECT C19 3 C17 C20 H19 CONECT C2 3 C1 C3 HC2 CONECT C20 3 C19 C21 C22 CONECT C21 4 C20 H211 H212 H213 CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 4 C23 N25 H241 H242 CONECT C26 3 C28 N25 O27 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C3 4 C2 C4 HC31 HC32 CONECT C30 4 C29 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 C33 O36 H32 CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H341 H342 H343 CONECT C35 4 C33 H351 H352 H353 CONECT C37 3 C1 O36 O38 CONECT C4 4 C3 N5 HC41 HC42 CONECT C6 3 C8 N5 O7 CONECT C8 3 C12 C6 N9 CONECT N25 3 C24 C26 H25 CONECT N5 3 C1 C4 C6 CONECT N9 2 C10 C8 CONECT O11 2 C10 C12 CONECT O15 1 C14 CONECT O18 2 C17 H18' CONECT O27 1 C26 CONECT O36 2 C32 C37 CONECT O38 1 C37 CONECT O7 1 C6 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HC2 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H28 1 C28 CONECT H29 1 C29 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT H25 1 N25 CONECT H18' 1 O18 END HET VIR 73 HETNAM VIR VIRGINIAMYCIN M1 FORMUL VIR C28 H35 N3 O7 RESIDUE VIT 81 CONECT C1 4 C23 HC11 HC12 HC13 CONECT C2 3 C3 C7 C8 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 C7 C13 CONECT C7 3 C2 C6 O2 CONECT C8 4 C2 HC81 HC82 HC83 CONECT O1 2 C4 C9 CONECT C9 4 O1 C11 C14 C15 CONECT C10 4 C3 C11 H101 H102 CONECT C11 4 C9 C10 H111 H112 CONECT C12 4 C5 H121 H122 H123 CONECT C13 4 C6 H131 H132 H133 CONECT O2 2 C7 HO21 CONECT C14 4 C9 H141 H142 H143 CONECT C15 4 C9 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C1 C22 C24 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HO21 1 O2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET VIT 81 HETSYN VIT 2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-6-CHRO HETSYN 2 VIT MANOL HETNAM VIT VITAMIN E FORMUL VIT C29 H50 O2 RESIDUE VIV 81 CONECT O1 2 C4 C9 CONECT O2 2 C7 HO21 CONECT C1 4 C23 HC11 HC12 HC13 CONECT C2 3 C3 C7 C8 CONECT C3 3 C2 C4 C10 CONECT C4 3 O1 C3 C5 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 C7 C13 CONECT C7 3 O2 C2 C6 CONECT C8 4 C2 HC81 HC82 HC83 CONECT C9 4 O1 C11 C14 C15 CONECT C10 4 C3 C11 H101 H102 CONECT C11 4 C9 C10 H111 H112 CONECT C12 4 C5 H121 H122 H123 CONECT C13 4 C6 H131 H132 H133 CONECT C14 4 C9 H141 H142 H143 CONECT C15 4 C9 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C1 C22 C24 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT HO21 1 O2 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET VIV 81 HETNAM VIV (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRI HETNAM 2 VIV DECYL]CHROMAN-6-OL FORMUL VIV C29 H50 O2 RESIDUE VJ6 81 CONECT C1 3 N1 O1 C2 CONECT N1 3 C1 C20 H1 CONECT O1 1 C1 CONECT C2 3 C1 C3 C22 CONECT N2 3 C24 H2 H3 CONECT O2 2 C6 C23 CONECT C3 3 C2 C4 H4 CONECT N3 3 C23 H5 H6 CONECT O3 2 C7 C24 CONECT C4 4 C3 C5 H7 H8 CONECT O4 1 C24 CONECT C5 4 C4 C6 H9 H10 CONECT O5 2 C11 C14 CONECT C6 4 O2 C5 C7 H11 CONECT O6 2 C12 C27 CONECT C7 4 O3 C6 C8 H12 CONECT O7 1 C23 CONECT C8 3 C7 C9 C25 CONECT O8 2 C18 C28 CONECT C9 3 C8 C10 H13 CONECT O9 2 C13 C15 CONECT C10 4 C9 C11 C26 H14 CONECT C11 4 O5 C10 C12 H15 CONECT C12 4 O6 C11 C13 H16 CONECT C13 4 O9 C12 H17 H18 CONECT C14 4 O5 H19 H20 H21 CONECT C15 4 O9 C16 H22 H23 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H24 CONECT C18 3 O8 C17 C19 CONECT C19 3 C18 C20 H25 CONECT C20 3 N1 C19 C21 CONECT C21 3 C16 C20 H26 CONECT C22 4 C2 H27 H28 H29 CONECT C23 3 O2 N3 O7 CONECT C24 3 N2 O3 O4 CONECT C25 4 C8 H30 H31 H32 CONECT C26 4 C10 H33 H34 H35 CONECT C27 4 O6 H36 H37 H38 CONECT C28 4 O8 H39 H40 H41 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H4 1 C3 CONECT H5 1 N3 CONECT H6 1 N3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C15 CONECT H23 1 C15 CONECT H24 1 C17 CONECT H25 1 C19 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C22 CONECT H30 1 C25 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C26 CONECT H34 1 C26 CONECT H35 1 C26 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H38 1 C27 CONECT H39 1 C28 CONECT H40 1 C28 CONECT H41 1 C28 END HET VJ6 81 HETSYN VJ6 (4E,8S,9S,10E,12S,13R,14S)-13,14,20-trimethoxy-4,10,12- HETSYN 2 VJ6 trimethyl-3-oxo-16-oxa-2-azabicyclo[16.3.1]docosa-1(22) HETSYN 3 VJ6 ,4,10,18,20-pentaene-8,9-diyl dicarbamate HETNAM VJ6 valerjesomycin FORMUL VJ6 C28 H41 N3 O9 RESIDUE VJJ 26 CONECT OAA 1 CAM CONECT OAB 2 CAM HAB CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAG HAD CONECT CAE 3 CAC CAH HAE CONECT CAF 3 CAI CAJ HAF CONECT CAG 3 CAD CAN HAG CONECT CAH 3 CAE CAN HAH CONECT CAI 3 CAF CAO HAI CONECT CAJ 3 CAF CAP HAJ CONECT CAK 3 CAO CAP HAK CONECT OAL 2 CAN CAO CONECT CAM 3 OAA OAB CAP CONECT CAN 3 CAG CAH OAL CONECT CAO 3 CAI CAK OAL CONECT CAP 3 CAJ CAK CAM CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAB 1 OAB END HET VJJ 26 HETNAM VJJ 3-phenoxybenzoic acid FORMUL VJJ C13 H10 O3 RESIDUE VJP 31 CONECT C 3 N C1 C5 CONECT N 3 C HN HNA CONECT O 1 S CONECT S 4 O N1 O1 C3 CONECT C1 3 C C2 H1 CONECT N1 3 S C6 C10 CONECT O1 1 S CONECT C2 3 C1 C3 H2 CONECT O2 1 C10 CONECT C3 3 S C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C6 4 N1 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 N1 O2 C9 CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 END HET VJP 31 HETNAM VJP 1-[(4-aminophenyl)sulfonyl]piperidin-2-one FORMUL VJP C11 H14 N2 O3 S1 RESIDUE VK3 21 CONECT C1K 3 O1K C2K C10 CONECT O1K 1 C1K CONECT C2K 3 C1K C3K H2K1 CONECT C3K 3 C2K C4K C11 CONECT C4K 3 C3K O4K C5K CONECT O4K 1 C4K CONECT C5K 3 C4K C6K C10 CONECT C6K 3 C5K C7K H6K1 CONECT C7K 3 C6K C8K H7K1 CONECT C8K 3 C7K C9K H8K1 CONECT C9K 3 C8K C10 H9K1 CONECT C10 3 C1K C5K C9K CONECT C11 4 C3K H111 H112 H113 CONECT H2K1 1 C2K CONECT H6K1 1 C6K CONECT H7K1 1 C7K CONECT H8K1 1 C8K CONECT H9K1 1 C9K CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET VK3 21 HETSYN VK3 VITAMIN K3; 2-METHYL-1,4-NAPHTHALENEDIONE HETNAM VK3 MENADIONE FORMUL VK3 C11 H8 O2 RESIDUE VKC 16 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C OAD HA HAA CONECT CD 4 CG OE1 HD HDA CONECT CG 4 CD OAD HG HGA CONECT OAD 2 CA CG CONECT OE1 2 CD HOE1 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HAA 1 CA CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HOE1 1 OE1 CONECT HXT 1 OXT END HET VKC 16 HETNAM VKC (2-hydroxyethoxy)acetic acid FORMUL VKC C4 H8 O4 RESIDUE VL4 68 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C15 CONECT C8 3 C10 C12 C16 CONECT C9 3 C4 C7 C24 CONECT C10 3 C5 C8 C25 CONECT C11 3 C6 C12 O38 CONECT C12 3 C8 C11 O37 CONECT C15 3 C7 N30 O34 CONECT C16 3 C8 O32 O35 CONECT C17 3 C27 O33 O36 CONECT C18 4 C19 C20 H181 H182 CONECT C19 4 C18 C22 H191 H192 CONECT C20 4 C18 C22 H201 H202 CONECT C21 4 C23 O37 H211 H212 CONECT C22 4 C19 C20 C28 H22 CONECT C23 4 C21 C29 O38 H23 CONECT C24 4 C9 N31 H241 H242 CONECT C25 4 C10 N31 H251 H252 CONECT C26 4 N31 H261 H262 H263 CONECT C27 4 C17 C29 H271 H272 CONECT C28 4 C22 N30 H281 H282 CONECT C29 4 C23 C27 H291 H292 CONECT N30 3 C15 C28 H30 CONECT N31 3 C24 C25 C26 CONECT O32 1 C16 CONECT O33 1 C17 CONECT O34 1 C15 CONECT O35 2 C16 H35 CONECT O36 2 C17 H36 CONECT O37 2 C12 C21 CONECT O38 2 C11 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 N30 CONECT H35 1 O35 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H36 1 O36 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H23 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET VL4 68 HETNAM VL4 (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-me HETNAM 2 VL4 thyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydr HETNAM 3 VL4 o-1,4-benzodioxine-5-carboxylic acid FORMUL VL4 C27 H32 N2 O7 RESIDUE VLB 117 CONECT C71 4 C70 H711 H712 H713 CONECT C70 4 C71 C54 H701 H702 CONECT C54 4 C70 O72 C55 C53 CONECT O72 2 C54 H72 CONECT C55 4 C54 N56 H551 H552 CONECT C53 4 C54 C52 H531 H532 CONECT C52 4 C53 C51 C69 H52 CONECT C51 4 C52 C68 H511 H512 CONECT C69 4 C52 N56 H691 H692 CONECT N56 3 C55 C69 C57 CONECT C57 4 N56 C58 H571 H572 CONECT C58 4 C57 C59 H581 H582 CONECT C59 3 C58 C60 C67 CONECT C60 3 C59 C61 C65 CONECT C61 3 C60 C62 H61 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C60 C64 N66 CONECT N66 3 C65 C67 H66 CONECT C67 3 C59 N66 C68 CONECT C68 4 C51 C67 C73 C15 CONECT C73 3 C68 O74 O75 CONECT O74 1 C73 CONECT O75 2 C73 C76 CONECT C76 4 O75 H761 H762 H763 CONECT C15 3 C68 C14 C16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C18 CONECT C12 4 C13 C19 C11 C2 CONECT C19 4 C12 N9 C5 H19 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 N9 H101 H102 CONECT N9 3 C19 C10 C8 CONECT C8 4 N9 C7 H81 H82 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 4 C19 C6 C20 C4 CONECT C20 4 C5 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C4 4 C5 O28 C3 H4 CONECT O28 2 C4 C29 CONECT C29 3 O28 C30 O31 CONECT C30 4 C29 H301 H302 H303 CONECT O31 1 C29 CONECT C3 4 C4 C23 O27 C2 CONECT C23 3 C3 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 C26 CONECT C26 4 O25 H261 H262 H263 CONECT O27 2 C3 H27 CONECT C2 4 C12 C3 N1 H2 CONECT N1 3 C2 C22 C18 CONECT C22 4 N1 H221 H222 H223 CONECT C18 3 C13 N1 C17 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 O32 CONECT O32 2 C16 C33 CONECT C33 4 O32 H331 H332 H333 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H72 1 O72 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H52 1 C52 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H66 1 N66 CONECT H761 1 C76 CONECT H762 1 C76 CONECT H763 1 C76 CONECT H14 1 C14 CONECT H19 1 C19 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H4 1 C4 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H27 1 O27 CONECT H2 1 C2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H17 1 C17 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 END HET VLB 117 HETSYN VLB VINBLASTINE HETNAM VLB (2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE FORMUL VLB C46 H58 N4 O9 RESIDUE VLL 18 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 NG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT NG2 3 CB HG21 HG22 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HXT 1 OXT CONECT HG21 1 NG2 CONECT HG22 1 NG2 END HET VLL 18 HETSYN VLL L-THREO-2,3-DIAMINO-BUTYRIC ACID HETNAM VLL (2S)-2,3-DIAMINOBUTANOIC ACID FORMUL VLL C4 H10 N2 O2 RESIDUE VLM 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O NT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT NT 3 C HNT1 HNT2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HNT1 1 NT CONECT HNT2 1 NT END HET VLM 20 HETNAM VLM VALINYLAMINE FORMUL VLM C5 H12 N2 O1 RESIDUE VLT 28 CONECT N 3 CA H H2 CONECT CA 4 N C2 C3 H1 CONECT C2 3 CA C10 H3 CONECT C3 4 CA C4 H4 H5 CONECT C4 3 C3 C5 C6 CONECT C5 3 C4 C7 H6 CONECT C6 3 C4 C8 H7 CONECT C7 3 C5 C9 H8 CONECT C8 3 C6 C9 H9 CONECT C9 3 C7 C8 O1 CONECT O1 2 C9 H10 CONECT C10 3 C2 C H11 CONECT C 3 C10 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 CA CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 O1 CONECT H11 1 C10 CONECT HXT 1 OXT CONECT H2 1 N END HET VLT 28 HETNAM VLT (2E,4S)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid FORMUL VLT C11 H13 N1 O3 RESIDUE VM1 21 CONECT O1A 1 C1B CONECT C1B 3 O1A O1C C1G CONECT O1C 2 C1B HO1C CONECT S1D 2 C1E C1J CONECT C1E 3 S1D C1F H1E CONECT C1F 3 C1E C1K H1F CONECT C1G 3 C1B C1H C1L CONECT C1H 3 C1G C1I H1H CONECT C1I 3 C1H C1J C1N CONECT C1J 3 S1D C1I C1K CONECT C1K 3 C1F C1J H1K CONECT C1L 3 C1G N1M H1L CONECT N1M 2 C1L C1N CONECT C1N 3 C1I N1M H1N CONECT HO1C 1 O1C CONECT H1E 1 C1E CONECT H1F 1 C1F CONECT H1H 1 C1H CONECT H1K 1 C1K CONECT H1L 1 C1L CONECT H1N 1 C1N END HET VM1 21 HETSYN VM1 5-thiophen-2-ylpyridine-3-carboxylic acid, 5-(thien-2-y HETSYN 2 VM1 l)nicotinic acid HETNAM VM1 5-(2-thienyl)nicotinic acid FORMUL VM1 C10 H7 N1 O2 S1 RESIDUE VM2 43 CONECT C1 4 C2 C6 C7B H1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C1 C5 H61C H62C CONECT C2B 4 C3B O2B CAR H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B C6B CAR H5B CONECT C6B 4 C5B O6B H6B1 H6B2 CONECT O2B 2 C2B HA CONECT O3B 2 C3B HB CONECT O4B 2 C4B HC CONECT O6B 2 C6B H6B CONECT CAR 4 C2B C5B N2B HAR CONECT N2B 3 CAR C7B HD CONECT C7B 4 C1 N2B H7B1 H7B2 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT HA 1 O2B CONECT HAR 1 CAR CONECT H4B 1 C4B CONECT HB 1 O3B CONECT H5B 1 C5B CONECT HC 1 O4B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B 1 O6B CONECT HD 1 N2B END HET VM2 43 HETNAM VM2 (1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxyme HETNAM 2 VM2 thyl)cyclopentane-1,2,3-triol FORMUL VM2 C13 H25 N1 O4 RESIDUE VME 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O O2 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CM 4 O2 HMC1 HMC2 HMC3 CONECT O2 2 C CM CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET VME 22 HETSYN VME O-METHYLVALINE HETNAM VME METHYL L-VALINATE FORMUL VME C6 H13 N1 O2 RESIDUE VMP 47 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C24 C12 CONECT C24 3 C11 C26 H24 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C25 H27 CONECT C25 3 C27 C12 H25 CONECT C12 3 C11 C25 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C8 CONECT C8 3 C9 O8 N2 CONECT O8 1 C8 CONECT N2 3 C8 C7 H2 CONECT C7 3 N2 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 H1 CONECT C1 4 N1 O5 C2 HA CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HC CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HD CONECT C2 4 C1 C3 O2 HB CONECT O2 2 C2 H2A CONECT H10 1 C10 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H2 1 N2 CONECT H1 1 N1 CONECT HA 1 C1 CONECT HB 1 C2 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HC 1 O4 CONECT H3 1 C3 CONECT HD 1 O3 CONECT H2A 1 O2 END HET VMP 47 HETNAM VMP N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxida HETNAM 2 VMP nyl)oxan-2-yl]carbamoyl]naphthalene-2-carboxamide FORMUL VMP C18 H20 N2 O7 RESIDUE VMS 53 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CB 4 CG2 CG1 CA HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O NAS CONECT O 1 C CONECT NAS 3 C SBD HAS CONECT SBD 4 NAS OAZ OBC O5' CONECT OAZ 1 SBD CONECT OBC 1 SBD CONECT O5' 2 SBD C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H1 CONECT O2' 2 C2' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HAS 1 NAS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H1 1 C2' CONECT H2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H3 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET VMS 53 HETNAM VMS 5'O-[N-(L-VALYL)SULPHAMOYL]ADENOSINE FORMUL VMS C15 H23 N7 O7 S1 RESIDUE VMX 47 CONECT S 4 C1S O2S O3S N5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C10 4 C11 C1S H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 HN12 HN1A CONECT C1S 4 S C10 H1S H1SA CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2S 1 S CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3S 1 S CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' N5' H5' H5'A CONECT N5' 3 S C5' HN5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H1S 1 C1S CONECT H1SA 1 C1S CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN5' 1 N5' END HET VMX 47 HETNAM VMX 5'-{[(3-aminopropyl)sulfonyl]amino}-5'-deoxyadenosine FORMUL VMX C13 H21 N7 O5 S1 RESIDUE VMY 45 CONECT F1 1 C13 CONECT C13 3 F1 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 F C12 CONECT F 1 C17 CONECT C12 3 C13 C17 C11 CONECT C11 4 C12 N4 H111 H112 CONECT N4 3 C11 C10 N5 CONECT C10 3 N4 C9 H10 CONECT C9 3 C10 C8 H9 CONECT N5 2 N4 C8 CONECT C8 3 C9 N5 N3 CONECT N3 3 C8 C7 H3 CONECT C7 3 N3 N2 S1 CONECT N2 2 C7 N1 CONECT N1 2 N2 C6 CONECT S1 2 C7 C6 CONECT C6 3 N1 S1 C4 CONECT C4 4 C6 C5 O C3 CONECT C5 4 C4 H51C H52C H53C CONECT O 2 C4 H CONECT C3 3 C4 S N CONECT S 2 C3 C2 CONECT C2 3 S C1 H2 CONECT N 2 C3 C1 CONECT C1 3 C2 N C CONECT C 4 C1 HC1 HC2 HC3 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H3 1 N3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H 1 O CONECT H2 1 C2 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C END HET VMY 45 HETNAM VMY (1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMIN HETNAM 2 VMY O}-1,3,4-THIADIAZOL-2-YL)-1-(4-METHYL-1,3-THIAZOL-2-YL) HETNAM 3 VMY ETHANOL FORMUL VMY C18 H16 F2 N6 O1 S2 RESIDUE VN3 4 CONECT V 3 O1 O2 O3 CONECT O1 1 V CONECT O2 1 V CONECT O3 1 V END HET VN3 4 HETSYN VN3 METAVANADATE HETNAM VN3 VANADATE ION FORMUL VN3 O3 V1 1- RESIDUE VN4 4 CONECT V 3 O1 O2 O3 CONECT O1 1 V CONECT O2 1 V CONECT O3 1 V END HET VN4 4 HETNAM VN4 oxido(dioxo)vanadium FORMUL VN4 O3 V1 1- RESIDUE VNF 49 CONECT OAA 1 CAV CONECT CLAB 1 CAW CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAG HAD CONECT CAE 3 CAC CAH HAE CONECT CAF 3 CAQ NAT HAF CONECT CAG 3 CAD CBA HAG CONECT CAH 3 CAE CBA HAH CONECT CAI 3 CAM CAW HAI CONECT CAJ 3 CAN CAW HAJ CONECT CAK 3 CAO CAX HAK CONECT CAL 3 CAP CAX HAL CONECT CAM 3 CAI CAY HAM CONECT CAN 3 CAJ CAY HAN CONECT CAO 3 CAK CAZ HAO CONECT CAP 3 CAL CAZ HAP CONECT CAQ 3 CAF NBC HAQ CONECT CAR 3 NAT NBC HAR CONECT CAS 4 CBB NBC HAS HASA CONECT NAT 2 CAF CAR CONECT NAU 3 CAV CBB HNAU CONECT CAV 3 OAA NAU CAX CONECT CAW 3 CLAB CAI CAJ CONECT CAX 3 CAK CAL CAV CONECT CAY 3 CAM CAN CAZ CONECT CAZ 3 CAO CAP CAY CONECT CBA 3 CAG CAH CBB CONECT CBB 4 CAS NAU CBA HBB CONECT NBC 3 CAQ CAR CAS CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAU 1 NAU CONECT HBB 1 CBB END HET VNF 49 HETNAM VNF 4'-chloro-N-[(1R)-2-(1H-imidazol-1-yl)-1-phenylethyl]bi HETNAM 2 VNF phenyl-4-carboxamide FORMUL VNF C24 H20 Cl1 N3 O1 RESIDUE VNI 54 CONECT O1 1 C1 CONECT C1 3 O1 N1 C13 CONECT N1 3 C1 C2 HN1 CONECT C2 4 N1 C3 C7 H2 CONECT C3 4 C2 N2 H3 H3A CONECT N2 3 C3 C4 C6 CONECT C4 3 N2 C5 H4 CONECT C5 3 C4 N3 H5 CONECT N3 2 C5 C6 CONECT C6 3 N2 N3 H6 CONECT C7 3 C2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 CL2 CONECT CL2 1 C12 CONECT C13 3 C1 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C16 N4 O2 CONECT N4 2 C19 N5 CONECT N5 2 N4 C20 CONECT C20 3 N5 O2 C21 CONECT O2 2 C19 C20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET VNI 54 HETNAM VNI N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethy HETNAM 2 VNI l]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide FORMUL VNI C26 H19 Cl2 N5 O2 RESIDUE VNJ 19 CONECT CAH 4 CAG HAH1 HAH2 HAH3 CONECT CAG 3 CAH OAI CAA CONECT OAI 1 CAG CONECT CAA 3 CAG CAB CAF CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE NAJ CONECT NAJ 3 CAF HAJ1 HAJ2 CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAJ1 1 NAJ CONECT HAJ2 1 NAJ END HET VNJ 19 HETNAM VNJ 2-aminoacetophenone FORMUL VNJ C8 H9 N1 O1 RESIDUE VNK 88 CONECT C27 4 C1 C28 H22 H23 CONECT C1 3 C27 O1 N1 CONECT O1 1 C1 CONECT C28 4 C27 C29 H24 H25 CONECT C29 4 C28 C30 H26 H27 CONECT C30 4 C29 C31 H28 H29 CONECT C31 4 C30 H30 H31 H32 CONECT N1 3 C1 C2 H21 CONECT C2 4 N1 C5 C3 H13 CONECT C5 3 C2 O3 N2 CONECT O3 1 C5 CONECT C3 4 C2 C26 C4 H14 CONECT C26 4 C3 H15 H16 H17 CONECT C4 4 C3 H18 H19 H20 CONECT C10 3 C6 O2 N3 CONECT C9 3 C8 O7 N5 CONECT C8 4 C9 C7 H7 H8 CONECT N2 3 C5 C6 H12 CONECT O7 1 C9 CONECT N5 3 C9 C24 C25 CONECT C24 4 N5 H4 H5 H6 CONECT C25 4 N5 H1 H2 H3 CONECT C6 4 C10 N2 C7 H11 CONECT C7 4 C8 C6 H9 H10 CONECT O2 1 C10 CONECT N3 3 C10 C11 H33 CONECT C11 4 N3 C12 C16 H34 CONECT C12 4 C11 C13 H35 H36 CONECT C13 4 C12 C15 C14 H37 CONECT C15 4 C13 H38 H39 H40 CONECT C14 4 C13 H41 H42 H43 CONECT C16 4 C11 O6 C17 H44 CONECT O6 2 C16 H45 CONECT C17 4 C16 C23 C18 H46 CONECT C23 4 C17 H47 H48 H49 CONECT C18 4 C17 H50 H51 H52 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H28 1 C30 CONECT H29 1 C30 CONECT H30 1 C31 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H21 1 N1 CONECT H13 1 C2 CONECT H14 1 C3 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C4 CONECT H19 1 C4 CONECT H20 1 C4 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H12 1 N2 CONECT H4 1 C24 CONECT H5 1 C24 CONECT H6 1 C24 CONECT H1 1 C25 CONECT H2 1 C25 CONECT H3 1 C25 CONECT H11 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H33 1 N3 CONECT H34 1 C11 CONECT H35 1 C12 CONECT H36 1 C12 CONECT H37 1 C13 CONECT H38 1 C15 CONECT H39 1 C15 CONECT H40 1 C15 CONECT H41 1 C14 CONECT H42 1 C14 CONECT H43 1 C14 CONECT H44 1 C16 CONECT H45 1 O6 CONECT H46 1 C17 CONECT H47 1 C23 CONECT H48 1 C23 CONECT H49 1 C23 CONECT H50 1 C18 CONECT H51 1 C18 CONECT H52 1 C18 END HET VNK 88 HETSYN VNK vinylketone carmaphycin analogue VNK1, double bound for HETSYN 2 VNK m HETNAM VNK N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethyl HETNAM 2 VNK heptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide FORMUL VNK C27 H52 N4 O5 RESIDUE VNL 19 CONECT C1 3 CO1 CO2 CC CONECT CO1 3 C1 CM1 HO1 CONECT CO2 3 C1 CM2 HO2 CONECT CM1 3 CO1 CZ HM1 CONECT CM2 3 CO2 OM CZ CONECT OM 2 CM2 CV CONECT CZ 3 CM1 CM2 O3 CONECT CC 3 C1 O1 O2 CONECT CV 4 OM HV1 HV2 HV3 CONECT O1 1 CC CONECT O2 1 CC CONECT O3 2 CZ HO3 CONECT HO1 1 CO1 CONECT HO2 1 CO2 CONECT HM1 1 CM1 CONECT HV1 1 CV CONECT HV2 1 CV CONECT HV3 1 CV CONECT HO3 1 O3 END HET VNL 19 HETSYN VNL vanillate HETNAM VNL 4-HYDROXY-3-METHOXYBENZOATE FORMUL VNL C8 H7 O4 1- RESIDUE VNP 46 CONECT O2G 2 PG H2G CONECT PG 4 O2G O3G O1G N3B CONECT O3G 1 PG CONECT O1G 2 PG H1G CONECT N3B 3 PG PB H3B CONECT PB 4 N3B O2B O1B O1 CONECT O2B 1 PB CONECT O1B 2 PB H1B CONECT O1 2 PB C7 CONECT C7 4 O1 C12 H71 H72 CONECT C12 4 C7 C11 H121 H122 CONECT C11 3 C12 C10 S1 CONECT C10 3 C11 CM4 N5 CONECT CM4 4 C10 HM41 HM42 HM43 CONECT S1 2 C11 C9 CONECT C9 3 S1 N5 H9 CONECT N5 3 C10 C9 C7A CONECT C7A 4 N5 C5A H7A1 H7A2 CONECT C5A 3 C7A C6A C4A CONECT C6A 3 C5A N1A H6A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A CM2 N3A CONECT CM2 4 C2A HM21 HM22 HM23 CONECT N3A 2 C2A C4A CONECT C4A 3 C5A N3A N4A CONECT N4A 3 C4A H4A1 H4A2 CONECT H2G 1 O2G CONECT H1G 1 O1G CONECT H3B 1 N3B CONECT H1B 1 O1B CONECT H71 1 C7 CONECT H72 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H9 1 C9 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H6A 1 C6A CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4A1 1 N4A CONECT H4A2 1 N4A END HET VNP 46 HETSYN VNP THIAMIN-PNP; [2-[3-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)ME HETSYN 2 VNP THYL]-4-METHYL-1-THIA-3-AZON IACYCLOPENTA-2,4-DIEN-5-YL HETSYN 3 VNP ]ETHOXY-HYDROXY-PHOSPHORYL]AMINOPHOSPHONIC ACID HETNAM VNP 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-(2-{[HYDRO HETNAM 2 VNP XY(PHOSPHONOAMINO)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-TH HETNAM 3 VNP IAZOL-3-IUM FORMUL VNP C12 H20 N5 O6 P2 S1 1+ RESIDUE VNR 81 CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C10 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT N5 3 C4A C5A HN5 CONECT C6 3 C7 C5A H6 CONECT C7 3 C6 C8 C7M CONECT C8 3 C7 C9 C8M CONECT C9 3 C8 C9A H9 CONECT C1' 4 N10 C2' H1' H1'A CONECT C10 3 N1 N10 C4A CONECT N10 3 C1' C10 C9A CONECT C11 4 C14 C4A H11 H11A CONECT C12 4 C13 O15 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C11 C13 C15 CONECT C15 3 C14 C16 H15 CONECT O15 2 C12 P99 CONECT C16 4 C15 H16 H16A H16B CONECT O1P 2 P HO1P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O22 1 P55 CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O33 2 P55 HO33 CONECT O3P 1 P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT O44 2 P55 HO44 CONECT C4A 4 C4 N5 C10 C11 CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT P55 4 O22 O33 O44 O66 CONECT C5A 3 N5 C6 C9A CONECT O66 2 P55 P99 CONECT O77 2 P99 HO77 CONECT C7M 4 C7 H7M H7MA H7MB CONECT O88 1 P99 CONECT C8M 4 C8 H8M H8MA H8MB CONECT P99 4 O15 O66 O77 O88 CONECT C9A 3 C9 N10 C5A CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO33 1 O33 CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT HO44 1 O44 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO77 1 O77 CONECT H7M 1 C7M CONECT H7MA 1 C7M CONECT H7MB 1 C7M CONECT H8M 1 C8M CONECT H8MA 1 C8M CONECT H8MB 1 C8M END HET VNR 81 HETNAM VNR 1-deoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[(S)-hydroxy(phosphonoo HETNAM 2 VNR xy)phosphoryl]oxy}ethyl)but-2-en-1-yl]-7,8-dimethyl-2,4 HETNAM 3 VNR -dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5 HETNAM 4 VNR -O-phosphono-D-ribitol FORMUL VNR C23 H35 N4 O16 P3 RESIDUE VNT 53 CONECT CBA 3 CAQ CBE CLC CONECT CAQ 3 CBA CAZ H1 CONECT CAZ 3 CAQ CAI CLB CONECT CAI 3 CAZ CAN H2 CONECT CAN 3 CAI CBE H3 CONECT CBE 3 CBA CAN CBH CONECT CBH 4 CBE CAR NAW H4 CONECT CAR 4 CBH NBI H5 H6 CONECT NBI 3 CAR NAT CAP CONECT NAT 2 NBI CAO CONECT CAO 3 NAT NAS H7 CONECT NAS 2 CAO CAP CONECT CAP 3 NBI NAS H8 CONECT NAW 3 CBH CAY H9 CONECT CAY 3 NAW OAA CBB CONECT OAA 1 CAY CONECT CBB 3 CAY CAJ CAK CONECT CAJ 3 CBB CAL H10 CONECT CAL 3 CAJ CBD H11 CONECT CAK 3 CBB CAM H12 CONECT CAM 3 CAK CBD H13 CONECT CBD 3 CAL CAM CBG CONECT CBG 3 CBD OAX NAV CONECT OAX 2 CBG CBF CONECT NAV 2 CBG NAU CONECT NAU 2 NAV CBF CONECT CBF 3 OAX NAU CBC CONECT CBC 3 CBF CAG CAH CONECT CAG 3 CBC CAE H14 CONECT CAE 3 CAG CAD H15 CONECT CAD 3 CAE CAF H16 CONECT CAF 3 CAD CAH H17 CONECT CAH 3 CBC CAF H18 CONECT CLC 1 CBA CONECT CLB 1 CAZ CONECT H1 1 CAQ CONECT H2 1 CAI CONECT H3 1 CAN CONECT H4 1 CBH CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 CAO CONECT H8 1 CAP CONECT H9 1 NAW CONECT H10 1 CAJ CONECT H11 1 CAL CONECT H12 1 CAK CONECT H13 1 CAM CONECT H14 1 CAG CONECT H15 1 CAE CONECT H16 1 CAD CONECT H17 1 CAF CONECT H18 1 CAH END HET VNT 53 HETNAM VNT N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl HETNAM 2 VNT )ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide FORMUL VNT C25 H18 Cl2 N6 O2 RESIDUE VO1 36 CONECT C1 3 N2 S5 N7 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 S5 H1 CONECT S5 2 C1 C4 CONECT C6 4 C3 H2 H3 H4 CONECT N7 3 C1 C8 H5 CONECT C8 3 N7 N9 C13 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C8 C12 O14 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H9 H10 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H11 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 H14 CONECT C21 3 C16 C20 H15 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 N7 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C21 END HET VO1 36 HETNAM VO1 3-(benzyloxy)-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-am HETNAM 2 VO1 ine FORMUL VO1 C16 H15 N3 O1 S1 RESIDUE VO2 39 CONECT C1 3 N2 S5 N7 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 S5 H1 CONECT S5 2 C1 C4 CONECT C6 4 C3 H2 H3 H4 CONECT N7 3 C1 C8 H5 CONECT C8 3 N7 N9 C13 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H6 CONECT C11 3 C10 C12 C28 CONECT C12 3 C11 C13 H7 CONECT C13 3 C8 C12 O14 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H8 H9 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H10 CONECT C18 3 C17 C19 H11 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 C21 H13 CONECT C21 3 C16 C20 H14 CONECT C28 4 C11 H15 H16 H17 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 N7 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 END HET VO2 39 HETNAM VO2 3-(benzyloxy)-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)pyr HETNAM 2 VO2 idin-2-amine FORMUL VO2 C17 H17 N3 O1 S1 RESIDUE VO3 17 CONECT V1 4 O0 O1 O30 O3 CONECT O0 1 V1 CONECT O1 1 V1 CONECT O30 1 V1 CONECT V2 4 O2 O3 O4 O6 CONECT O2 1 V2 CONECT O3 2 V1 V2 CONECT O4 1 V2 CONECT V3 4 O5 O6 O7 O8 CONECT O5 1 V3 CONECT O6 2 V2 V3 CONECT O7 1 V3 CONECT V4 4 O8 O10 O11 O00 CONECT O8 2 V3 V4 CONECT O10 1 V4 CONECT O11 1 V4 CONECT O00 1 V4 END HET VO3 17 HETNAM VO3 TETRAMETAVANADATE FORMUL VO3 O13 V4 6- RESIDUE VO4 5 CONECT V 4 O1 O2 O3 O4 CONECT O1 1 V CONECT O2 1 V CONECT O3 1 V CONECT O4 1 V END HET VO4 5 HETNAM VO4 VANADATE ION FORMUL VO4 O4 V1 3- RESIDUE VOL 20 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB CH2 HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG1 HG2 HG3 CONECT CG2 4 CB H21 H22 H23 CONECT CH2 4 CA OH HH1 HH2 CONECT OH 2 CH2 HH CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 CG1 CONECT HG2 1 CG1 CONECT HG3 1 CG1 CONECT H21 1 CG2 CONECT H22 1 CG2 CONECT H23 1 CG2 CONECT HH1 1 CH2 CONECT HH2 1 CH2 CONECT HH 1 OH END HET VOL 20 HETNAM VOL L-VALINOL FORMUL VOL C5 H13 N1 O1 RESIDUE VOR 39 CONECT F1 1 C16 CONECT F2 1 C18 CONECT F3 1 C22 CONECT O4 2 C10 HO4 CONECT N5 3 N7 C12 C21 CONECT N6 2 C15 C24 CONECT N7 2 N5 C25 CONECT N8 2 C21 C25 CONECT N9 2 C23 C24 CONECT C10 4 O4 C11 C12 C13 CONECT C11 4 C10 C14 C15 H11 CONECT C12 4 N5 C10 H12 H12A CONECT C13 3 C10 C16 C17 CONECT C14 4 C11 H14 H14A H14B CONECT C15 3 N6 C11 C18 CONECT C16 3 F1 C13 C19 CONECT C17 3 C13 C20 H17 CONECT C18 3 F2 C15 C23 CONECT C19 3 C16 C22 H19 CONECT C20 3 C17 C22 H20 CONECT C21 3 N5 N8 H21 CONECT C22 3 F3 C19 C20 CONECT C23 3 N9 C18 H23 CONECT C24 3 N6 N9 H24 CONECT C25 3 N7 N8 H25 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET VOR 39 HETSYN VOR (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-y HETSYN 2 VOR l)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol HETNAM VOR Voriconazole FORMUL VOR C16 H14 F3 N5 O1 RESIDUE VPA 58 CONECT C1 3 C2 N2 N1 CONECT C2 4 C1 C3 H1 H2 CONECT N2 2 C1 H3 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C8 3 C3 C7 H7 CONECT C7 3 C6 C8 H8 CONECT N1 3 C1 C1' H9 CONECT C1' 4 N1 O5' C2' H10 CONECT O5' 2 C1' C5' CONECT C2' 4 C1' O2' C3' H11 CONECT O2' 2 C2' H12 CONECT C3' 4 C2' O3' C4' H13 CONECT O3' 2 C3' H14 CONECT C4' 4 C3' O4' C5' H15 CONECT O4' 2 C4' H16 CONECT C5' 4 O5' C4' C6' H17 CONECT C6' 4 C5' O6' H18 H19 CONECT O6' 2 C6' C1A CONECT C1A 4 O6' O5A C2A H20 CONECT O5A 2 C1A C5A CONECT C5A 4 O5A C4A H21 H22 CONECT C4A 4 C5A O4A C3A H23 CONECT O4A 2 C4A H24 CONECT C3A 4 C4A O3A C2A H25 CONECT O3A 2 C3A H26 CONECT C2A 4 C1A C3A O2A H27 CONECT O2A 2 C2A H28 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C8 CONECT H8 1 C7 CONECT H9 1 N1 CONECT H10 1 C1' CONECT H11 1 C2' CONECT H12 1 O2' CONECT H13 1 C3' CONECT H14 1 O3' CONECT H15 1 C4' CONECT H16 1 O4' CONECT H17 1 C5' CONECT H18 1 C6' CONECT H19 1 C6' CONECT H20 1 C1A CONECT H21 1 C5A CONECT H22 1 C5A CONECT H23 1 C4A CONECT H24 1 O4A CONECT H25 1 C3A CONECT H26 1 O3A CONECT H27 1 C2A CONECT H28 1 O2A END HET VPA 58 HETSYN VPA 2-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[( HETSYN 2 VPA 2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]ox HETSYN 3 VPA an-2-yl]ethanimidamide HETNAM VPA 2-phenyl-N-(6-O-beta-D-xylopyranosyl-beta-D-glucopyrano HETNAM 2 VPA syl)ethylamidine FORMUL VPA C19 H28 N2 O9 RESIDUE VPF 66 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O3 N CONECT O3 1 C4 CONECT N 3 C4 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O4 N2 CONECT O4 1 C5 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT O2P 2 P HOP2 CONECT P 4 O2P O1P CA2 OGG CONECT O1P 1 P CONECT CA2 4 P CB2 N2 HA2 CONECT CB2 4 CA2 CG3 HB1 HB21 CONECT CG3 3 CB2 CD2 CD1 CONECT CD2 3 CG3 CE2 HD21 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HZ CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG3 CE1 HD1 CONECT N2 3 C5 CA2 HN2 CONECT OGG 2 P H1 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HOP2 1 O2P CONECT HA2 1 CA2 CONECT HB1 1 CB2 CONECT HB21 1 CB2 CONECT HD21 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HN2 1 N2 CONECT H1 1 OGG END HET VPF 66 HETNAM VPF N-(3-carboxypropanoyl)-L-valyl-N-[(1S)-2-phenyl-1-phosp HETNAM 2 VPF honoethyl]-L-prolinamide FORMUL VPF C22 H32 N3 O8 P1 RESIDUE VPM 24 CONECT CAA 4 CAK H1 H2 H3 CONECT CAK 4 CAA CAB CAL H4 CONECT CAB 4 CAK H5 H6 H7 CONECT CAL 4 CAK CAJ OAG CAH CONECT CAJ 3 CAL OAF OAD CONECT OAF 2 CAJ H8 CONECT OAD 1 CAJ CONECT OAG 2 CAL H9 CONECT CAH 4 CAL CAI H10 H11 CONECT CAI 3 CAH OAE OAC CONECT OAE 1 CAI CONECT OAC 2 CAI H12 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 OAF CONECT H9 1 OAG CONECT H10 1 CAH CONECT H11 1 CAH CONECT H12 1 OAC END HET VPM 24 HETNAM VPM (2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid FORMUL VPM C7 H12 O5 RESIDUE VPP 66 CONECT S 2 C17 C19 CONECT O01 2 C01 H1 CONECT O02 1 C04 CONECT O03 2 C04 H2 CONECT O06 1 C21 CONECT O04 1 C06 CONECT O05 1 C11 CONECT O 1 C14 CONECT N02 3 C17 C18 H3 CONECT N03 3 C20 C21 H5 CONECT N04 3 CA C06 H6 CONECT N01 3 C06 C09 C11 CONECT N 3 C10 C14 C15 CONECT C17 4 S N02 C20 H7 CONECT C19 4 S C18 C02 C03 CONECT C18 4 N02 C19 C04 H8 CONECT C20 4 N03 C17 C01 H9 CONECT C01 3 O01 C20 O07 CONECT C02 4 C19 H10 H11 H12 CONECT C03 4 C19 H13 H14 H15 CONECT C04 3 O02 O03 C18 CONECT C21 3 O06 N03 CA CONECT CA 4 N04 C21 C05 H16 CONECT C05 3 CA C07 C08 CONECT C06 3 O04 N04 N01 CONECT C07 3 C05 C12 H17 CONECT C08 3 C05 C13 H18 CONECT C09 4 N01 C10 H19 H20 CONECT C10 4 N C09 H21 H22 CONECT C11 3 O05 N01 C14 CONECT C12 3 C07 C16 H23 CONECT C13 3 C08 C16 H24 CONECT C14 3 O N C11 CONECT C15 4 N C H25 H26 CONECT C16 3 C12 C13 H27 CONECT C 4 C15 H28 H29 H30 CONECT O07 1 C01 CONECT H1 1 O01 CONECT H2 1 O03 CONECT H3 1 N02 CONECT H5 1 N03 CONECT H6 1 N04 CONECT H7 1 C17 CONECT H8 1 C18 CONECT H9 1 C20 CONECT H10 1 C02 CONECT H11 1 C02 CONECT H12 1 C02 CONECT H13 1 C03 CONECT H14 1 C03 CONECT H15 1 C03 CONECT H16 1 CA CONECT H17 1 C07 CONECT H18 1 C08 CONECT H19 1 C09 CONECT H20 1 C09 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C CONECT H29 1 C CONECT H30 1 C END HET VPP 66 HETSYN VPP (5S)-Penicilloic Acid HETNAM VPP (2S,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopipe HETNAM 2 VPP razin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl] HETNAM 3 VPP -5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid FORMUL VPP C23 H29 N5 O8 S1 RESIDUE VPR 27 CONECT C5 4 C4 H51 H52 H53 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C3A C1 H2 CONECT C3A 4 C2 C4A H3A1 H3A2 CONECT C4A 4 C3A C5A H4A1 H4A2 CONECT C5A 4 C4A H5A1 H5A2 H5A3 CONECT C1 3 C2 N O CONECT N 3 C1 HN1 HN2 CONECT O 1 C1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2 1 C2 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT HN1 1 N CONECT HN2 1 N END HET VPR 27 HETSYN VPR VALPROMIDE HETNAM VPR 2-PROPYLPENTANAMIDE FORMUL VPR C8 H17 N1 O1 RESIDUE VPU 53 CONECT C3 4 C2 H3 H3A H3B CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 CAH H1 H1A CONECT CAH 4 C1 CAG HAH HAHA CONECT CAG 3 CAH OAN NAI CONECT OAN 1 CAG CONECT NAI 3 CAG CAB HNAI CONECT CAB 4 NAI CAC CAA HAB CONECT CAC 4 CAB OAJ CAD HAC CONECT OAJ 2 CAC HOAJ CONECT CAD 4 CAC OAK CAE HAD CONECT OAK 2 CAD HOAK CONECT CAE 4 CAD CAF OAL HAE CONECT CAF 4 CAE OAM HAF HAFA CONECT OAM 2 CAF HOAM CONECT OAL 2 CAE CAA CONECT CAA 3 CAB OAL NAY CONECT NAY 2 CAA OAQ CONECT OAQ 2 NAY CAP CONECT CAP 3 OAQ OAR NAO CONECT OAR 1 CAP CONECT NAO 3 CAP CAS HNAO CONECT CAS 3 NAO CAT CAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAS CAW HAX CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HNAI 1 NAI CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HOAJ 1 OAJ CONECT HAD 1 CAD CONECT HOAK 1 OAK CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HOAM 1 OAM CONECT HNAO 1 NAO CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET VPU 53 HETSYN VPU N-Valeryl-PUGNAc HETNAM VPU [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pent HETNAM 2 VPU anoylamino)oxan-2-ylidene]amino] N-phenylcarbamate FORMUL VPU C18 H25 N3 O7 RESIDUE VPX 69 CONECT CAA 4 CAO H1 H2 H3 CONECT CAO 4 CAA OAV H4 H5 CONECT OAV 2 CAO CAX CONECT CAX 3 OAV OAC NAU CONECT OAC 1 CAX CONECT NAU 3 CAX CBE H6 CONECT CBE 4 NAU CAR CAP H7 CONECT CAR 4 CBE CBG H8 H9 CONECT CAP 4 CBE CAQ H10 H11 CONECT CAQ 4 CAP CBI H12 H13 CONECT CBI 4 CAQ CBG CBF H14 CONECT CBG 4 CAR CBI CAS H15 CONECT CAS 4 CBG CBH H16 H17 CONECT CBH 4 CAS CAY CBJ H18 CONECT CAY 3 CBH OAD OAW CONECT OAD 1 CAY CONECT OAW 2 CAY CBD CONECT CBD 4 OAW CAB CBJ H19 CONECT CAB 4 CBD H20 H21 H22 CONECT CBJ 4 CBH CBD CBF H23 CONECT CBF 4 CBI CBJ CAG H24 CONECT CAG 3 CBF CAF H25 CONECT CAF 3 CAG CBA H27 CONECT CBA 3 CAF CAK NAT CONECT CAK 3 CBA CAL H29 CONECT CAL 3 CAK CBB H30 CONECT NAT 2 CBA CAM CONECT CAM 3 NAT CBB H31 CONECT CBB 3 CAL CAM CBC CONECT CBC 3 CBB CAN CAJ CONECT CAN 3 CBC CAZ H32 CONECT CAZ 3 CAN FAE CAI CONECT FAE 1 CAZ CONECT CAI 3 CAZ CAH H33 CONECT CAH 3 CAI CAJ H34 CONECT CAJ 3 CBC CAH H35 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 NAU CONECT H7 1 CBE CONECT H8 1 CAR CONECT H9 1 CAR CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CBI CONECT H15 1 CBG CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CBH CONECT H19 1 CBD CONECT H20 1 CAB CONECT H21 1 CAB CONECT H22 1 CAB CONECT H23 1 CBJ CONECT H24 1 CBF CONECT H25 1 CAG CONECT H27 1 CAF CONECT H29 1 CAK CONECT H30 1 CAL CONECT H31 1 CAM CONECT H32 1 CAN CONECT H33 1 CAI CONECT H34 1 CAH CONECT H35 1 CAJ END HET VPX 69 HETSYN VPX vorapaxar HETNAM VPX ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluoro HETNAM 2 VPX phenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydron HETNAM 3 VPX aphtho[2,3-c]furan-6-yl]carbamate FORMUL VPX C29 H33 F1 N2 O4 RESIDUE VR 22 CONECT C4 4 C3 H41C H42C H43C CONECT C3 4 C4 C5 C2 H3 CONECT C5 4 C3 H51C H52C H53C CONECT C2 4 C3 O2 H21C H22C CONECT O2 2 C2 P1 CONECT P1 4 O2 C1 O1 O3 CONECT C1 4 P1 H11C H12C H13C CONECT O1 1 P1 CONECT O3 2 P1 H30 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H30 1 O3 END HET VR 22 HETNAM VR 2-METHYLPROPYL HYDROGEN (R)-METHYLPHOSPHONATE FORMUL VR C5 H13 O3 P1 RESIDUE VR0 33 CONECT C1 4 NH3 H5 H4 H3 CONECT NH2 2 CZ HH22 CONECT O1 1 C6 CONECT O 1 C CONECT CG 4 CD CB HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT CB 4 CG CA HB2 HB3 CONECT NH3 3 C1 C6 HH33 CONECT NE 3 CD CZ HE CONECT NH1 3 CZ C6 HH11 CONECT N 3 CA H2 H CONECT CZ 3 NH2 NE NH1 CONECT C6 3 O1 NH3 NH1 CONECT C 3 O CA OXT CONECT CA 4 CB N C HA CONECT H5 1 C1 CONECT H4 1 C1 CONECT H3 1 C1 CONECT HH22 1 NH2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HB2 1 CB CONECT HB3 1 CB CONECT HH33 1 NH3 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT H2 1 N CONECT H 1 N CONECT OXT 2 C HXT CONECT HA 1 CA CONECT HXT 1 OXT END HET VR0 33 HETNAM VR0 N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithine FORMUL VR0 C8 H17 N5 O3 RESIDUE VR1 57 CONECT C1 3 C2 O5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O5 C8 CONECT O5 2 C1 C4 CONECT C6 4 C1 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT C8 3 C4 C9 H81 CONECT C9 3 C8 C10 S13 CONECT C10 3 C9 N11 O14 CONECT N11 2 C10 C12 CONECT C12 3 N11 S13 N15 CONECT S13 2 C9 C12 CONECT O14 1 C10 CONECT N15 3 C12 C16 HN15 CONECT C16 4 N15 C17 C21 H16 CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 S20 HN19 CONECT S20 4 N19 O28 O29 C30 CONECT C21 3 C16 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 F CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT F 1 C24 CONECT O28 1 S20 CONECT O29 1 S20 CONECT C30 3 S20 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 N36 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT N36 3 C33 O37 O38 CONECT O37 1 N36 CONECT O38 1 N36 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT HN19 1 N19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 END HET VR1 57 HETNAM VR1 (2S)-2-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5- HETNAM 2 VR1 DIHYDRO-1,3-THIAZOL-2-YL}AMINO)-2-(4-FLUOROPHENYL)-N-[( HETNAM 3 VR1 4-NITROPHENYL)SULFONYL]ACETAMIDE FORMUL VR1 C24 H19 F1 N4 O7 S2 RESIDUE VR2 50 CONECT CAJ 3 CAH CAV HAJ CONECT CAH 3 CAJ CAU HAH CONECT CAU 3 CAH IAC CAI CONECT IAC 1 CAU CONECT CAI 3 CAU CAK HAI CONECT CAK 3 CAI CAV HAK CONECT CAV 3 CAJ CAK OAS CONECT OAS 2 CAV CAL CONECT CAL 4 OAS CAM HAL1 HAL2 CONECT CAM 4 CAL CAX HAM1 HAM2 CONECT CAX 4 CAM CAA CAN HAX CONECT CAA 4 CAX HAA1 HAA2 HAA3 CONECT CAN 4 CAX CAO HAN1 HAN2 CONECT CAO 4 CAN NAY HAO1 HAO2 CONECT NAY 3 CAO CAT CAP CONECT CAT 3 NAY OAB NAZ CONECT OAB 1 CAT CONECT CAP 4 NAY CAQ HAP1 HAP2 CONECT CAQ 4 CAP NAZ HAQ1 HAQ2 CONECT NAZ 3 CAT CAQ CAW CONECT CAW 3 NAZ CAF CAG CONECT CAF 3 CAW CAD HAF CONECT CAD 3 CAF NAR HAD CONECT NAR 2 CAD CAE CONECT CAE 3 NAR CAG HAE CONECT CAG 3 CAW CAE HAG CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAX 1 CAX CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAE 1 CAE END HET VR2 50 HETNAM VR2 1-[(3S)-5-(4-iodanylphenoxy)-3-methyl-pentyl]-3-pyridin HETNAM 2 VR2 -4-yl-imidazolidin-2-one FORMUL VR2 C20 H24 I1 N3 O2 RESIDUE VRA 51 CONECT C1 3 C2 C6 F15 CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 I14 CONECT C6 3 C1 C5 H6 CONECT N7 3 C2 C8 HN7 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 N18 CONECT C10 3 C9 C11 O30 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 F17 CONECT C13 3 C8 C12 F16 CONECT I14 1 C5 CONECT F15 1 C1 CONECT F16 1 C13 CONECT F17 1 C12 CONECT N18 3 C9 S19 HN18 CONECT S19 4 N18 O20 O21 C22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT C22 4 S19 C23 C24 C25 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C22 C23 H24 H24A CONECT C25 4 C22 C26 H25 H25A CONECT C26 4 C25 C27 O29 H26 CONECT C27 4 C26 O28 H27 H27A CONECT O28 2 C27 HO28 CONECT O29 2 C26 HO29 CONECT O30 2 C10 C31 CONECT C31 4 O30 H31 H31A H31B CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H11 1 C11 CONECT HN18 1 N18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO28 1 O28 CONECT HO29 1 O29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET VRA 51 HETNAM VRA N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-meth HETNAM 2 VRA oxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulf HETNAM 3 VRA onamide FORMUL VRA C19 H20 F3 I1 N2 O5 S1 RESIDUE VRB 85 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 H4 H5 CONECT C03 3 C02 C04 C09 CONECT C04 3 C03 C05 C06 CONECT C05 4 C04 H6 H7 H8 CONECT C06 3 C04 O07 N08 CONECT O07 1 C06 CONECT N08 3 C06 C09 H9 CONECT C09 4 C03 N08 C10 H10 CONECT C10 4 C09 C11 H11 H12 CONECT C11 3 C10 C12 N38 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H13 H14 H15 CONECT C14 3 C12 C15 C39 CONECT C15 3 C14 C16 N38 CONECT C16 4 C15 C17 H16 H17 CONECT C17 3 C16 C18 N26 CONECT C18 3 C17 C19 C24 CONECT C19 4 C18 C20 H18 H19 CONECT C20 4 C19 C21 H20 H21 CONECT C21 3 C20 O22 O23 CONECT O22 2 C21 H22 CONECT O23 1 C21 CONECT C24 3 C18 C25 C37 CONECT C25 3 C24 N26 C27 CONECT N26 3 C17 C25 H23 CONECT C27 3 C25 C28 H24 CONECT C28 3 C27 N29 C33 CONECT N29 3 C28 C30 H421 CONECT C30 3 N29 O31 C32 CONECT O31 1 C30 CONECT C32 3 C30 C33 C35 CONECT C33 3 C28 C32 C34 CONECT C34 4 C33 H26 H27 H28 CONECT C35 4 C32 C36 H29 H30 CONECT C36 4 C35 H31 H32 H33 CONECT C37 4 C24 H34 H35 H36 CONECT N38 3 C11 C15 H37 CONECT C39 4 C14 C40 H38 H39 CONECT C40 4 C39 C41 H40 H41 CONECT C41 3 C40 O42 O43 CONECT O42 2 C41 H42 CONECT O43 1 C41 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C05 CONECT H7 1 C05 CONECT H8 1 C05 CONECT H9 1 N08 CONECT H10 1 C09 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 O22 CONECT H23 1 N26 CONECT H26 1 C34 CONECT H27 1 C34 CONECT H28 1 C34 CONECT H29 1 C35 CONECT H30 1 C35 CONECT H31 1 C36 CONECT H32 1 C36 CONECT H33 1 C36 CONECT H34 1 C37 CONECT H35 1 C37 CONECT H36 1 C37 CONECT H37 1 N38 CONECT H38 1 C39 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C40 CONECT H42 1 O42 CONECT H24 1 C27 CONECT H421 1 N29 END HET VRB 85 HETSYN VRB 3-[5-[(3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrr HETSYN 2 VRB ol-2-yl)methyl]-2-[[5-[(Z)-(4-ethyl-3-methyl-5-oxidanyl HETSYN 3 VRB idene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl HETSYN 4 VRB )-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3- HETSYN 5 VRB yl]propanoic acid HETNAM VRB Phycoviolobilin, blue light-absorbing form FORMUL VRB C33 H42 N4 O6 RESIDUE VRG 74 CONECT CBB 3 OAE CAB NAZ CONECT OAE 1 CBB CONECT CAB 4 CBB HAB HABA HABB CONECT CAA 4 NAW HAA HAAA HAAB CONECT NAD 2 CBD HNAD CONECT OAH 1 CBF CONECT OAJ 1 CBH CONECT CAR 4 CAS CAT HAR HARA CONECT CAS 4 CAR NAX HAS HASA CONECT CAT 4 CAR CBK HAT HATA CONECT NAW 3 CAA CBF HNAW CONECT NAX 3 CAS CBD HNAX CONECT NAY 3 CBD CBF HNAY CONECT NAZ 3 CBB CBK HNAZ CONECT CBD 3 NAD NAX NAY CONECT CBF 3 OAH NAW NAY CONECT CBH 3 OAJ CBK NBM CONECT CBK 4 CAT NAZ CBH HBK CONECT CAC 4 NBM HAC HACA HACB CONECT NBM 3 CBH CAC CBL CONECT CBL 4 NBM CBG CAV HBL CONECT CBG 3 CBL OAI N CONECT OAI 1 CBG CONECT CAV 4 CBL CBI HAV HAVA CONECT CBI 3 CAV CAQ CAP CONECT CAQ 3 CBI CAO HAQ CONECT CAO 3 CAQ CAM HAO CONECT CAM 3 CAO CAN HAM CONECT CAN 3 CAM CAP HAN CONECT CAP 3 CBI CAN HAP CONECT N 3 CBG CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD2 CONECT OXT 2 C HOXT CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAD 1 NAD CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAW 1 NAW CONECT HNAX 1 NAX CONECT HNAY 1 NAY CONECT HNAZ 1 NAZ CONECT HBK 1 CBK CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HBL 1 CBL CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOD2 1 OD2 CONECT HOXT 1 OXT END HET VRG 74 HETNAM VRG N~2~-acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-o HETNAM 2 VRG rnithyl-N-methyl-L-phenylalanyl-L-aspartic acid FORMUL VRG C24 H35 N7 O8 RESIDUE VRO 35 CONECT OAB 1 CAO CONECT CAO 3 OAB OAE CAR CONECT OAE 2 CAO H1 CONECT CAR 3 CAO NAL CAS CONECT NAL 3 CAR CAT H15 CONECT CAT 3 NAL OAC NAM CONECT OAC 1 CAT CONECT NAM 3 CAT CAU H2 CONECT CAU 3 NAM OAD CAS CONECT OAD 1 CAU CONECT CAS 3 CAR CAU CAK CONECT CAK 4 CAS CAJ H4 H5 CONECT CAJ 4 CAK CAP H6 H7 CONECT CAP 3 CAJ CAF CAG CONECT CAF 3 CAP CAH H8 CONECT CAH 3 CAF CAQ H9 CONECT CAQ 3 CAH OAN CAI CONECT OAN 2 CAQ CAA CONECT CAA 4 OAN H10 H11 H12 CONECT CAI 3 CAQ CAG H13 CONECT CAG 3 CAP CAI H14 CONECT H1 1 OAE CONECT H2 1 NAM CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAF CONECT H9 1 CAH CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAI CONECT H14 1 CAG CONECT H15 1 NAL END HET VRO 35 HETNAM VRO 5-[2-(4-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahyd HETNAM 2 VRO ropyrimidine-4-carboxylic acid FORMUL VRO C14 H14 N2 O5 RESIDUE VRV 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O22 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 BR23 CONECT C7 3 C4 N8 C12 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 O21 CONECT C10 3 C9 C11 C19 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 2 C10 N20 CONECT N20 1 C19 CONECT O21 1 C9 CONECT O22 2 C3 HO22 CONECT BR23 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO22 1 O22 END HET VRV 34 HETNAM VRV 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROP HETNAM 2 VRV YRIDINE-3-CARBONITRILE FORMUL VRV C18 H11 Br1 N2 O2 RESIDUE VRX 41 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 F CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT F 1 C3 CONECT C8 4 C6 C9 N12 H8 CONECT C9 3 C8 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 H11 CONECT N12 3 C8 C13 H12 CONECT C13 3 N12 S14 N17 CONECT S14 2 C13 C15 CONECT C15 3 S14 C16 C19 CONECT C16 3 C15 N17 O18 CONECT N17 2 C13 C16 CONECT O18 1 C16 CONECT C19 3 C15 C20 H19 CONECT C20 3 C19 C21 O24 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O24 C25 CONECT O24 2 C20 C23 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 H261 H262 H263 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H12 1 N12 CONECT H8 1 C8 CONECT H11 1 O11 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 END HET VRX 41 HETNAM VRX (2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DI HETNAM 2 VRX HYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACI HETNAM 3 VRX D FORMUL VRX C18 H15 F1 N2 O4 S1 RESIDUE VRZ 58 CONECT CAP 4 CAN CBE H1 H2 CONECT CAN 4 CAP CAO H3 H4 CONECT CAO 4 CAN CAQ H5 H6 CONECT CAQ 4 CAO CBE H7 H8 CONECT CBE 4 CAP CAQ NBF H9 CONECT NBF 3 CBE CAM C4 CONECT CAM 3 NBF CBB H10 CONECT C4 3 NBF N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H11 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAA C5 CONECT NAA 3 C6 H12 H13 CONECT C5 3 C4 C6 CBB CONECT CBB 3 CAM C5 CAZ CONECT CAZ 3 CBB CAK CAJ CONECT CAK 3 CAZ CAI H14 CONECT CAI 3 CAK CAY H15 CONECT CAJ 3 CAZ CAH H16 CONECT CAH 3 CAJ CAY H17 CONECT CAY 3 CAI CAH NAV CONECT NAV 3 CAY CAW H18 CONECT CAW 3 NAV OAB NAU CONECT OAB 1 CAW CONECT NAU 3 CAW CAR H25 CONECT CAR 4 NAU CAX H19 H26 CONECT CAX 3 CAR CAF CAG CONECT CAF 3 CAX CAD H20 CONECT CAD 3 CAF CAC H21 CONECT CAC 3 CAD CAE H22 CONECT CAE 3 CAC CAG H23 CONECT CAG 3 CAX CAE H24 CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAN CONECT H4 1 CAN CONECT H5 1 CAO CONECT H6 1 CAO CONECT H7 1 CAQ CONECT H8 1 CAQ CONECT H9 1 CBE CONECT H10 1 CAM CONECT H11 1 C2 CONECT H12 1 NAA CONECT H13 1 NAA CONECT H14 1 CAK CONECT H15 1 CAI CONECT H16 1 CAJ CONECT H17 1 CAH CONECT H18 1 NAV CONECT H19 1 CAR CONECT H20 1 CAF CONECT H21 1 CAD CONECT H22 1 CAC CONECT H23 1 CAE CONECT H24 1 CAG CONECT H25 1 NAU CONECT H26 1 CAR END HET VRZ 58 HETNAM VRZ 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin- HETNAM 2 VRZ 5-yl)phenyl]-3-benzylurea FORMUL VRZ C25 H26 N6 O1 RESIDUE VS0 53 CONECT O30 1 C19 CONECT C19 3 O30 C15 N29 CONECT C15 3 C19 C6 C7 CONECT C6 3 C15 C2 H1 CONECT C2 3 C6 C1 H2 CONECT C1 3 C2 C3 H3 CONECT C3 3 C1 C7 H4 CONECT C7 3 C15 C3 H5 CONECT N29 3 C19 C16 H6 CONECT C16 3 N29 C8 C9 CONECT C8 3 C16 C4 H7 CONECT C4 3 C8 C13 H8 CONECT C13 3 C4 C5 C14 CONECT C5 3 C13 C9 H9 CONECT C9 3 C16 C5 H10 CONECT C14 3 C13 C12 C10 CONECT C12 3 C14 C18 C17 CONECT C18 3 C12 N28 N26 CONECT N28 3 C18 H11 H12 CONECT N26 2 C18 C11 CONECT C11 3 N26 N25 H13 CONECT N25 2 C11 C17 CONECT C17 3 C12 N25 N27 CONECT N27 3 C17 C10 C24 CONECT C10 3 C14 N27 H14 CONECT C24 4 N27 C23 C22 H15 CONECT C23 4 C24 C21 H16 H17 CONECT C21 4 C23 C20 H18 H19 CONECT C20 4 C21 C22 H20 H21 CONECT C22 4 C24 C20 H22 H23 CONECT H1 1 C6 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C7 CONECT H6 1 N29 CONECT H7 1 C8 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C9 CONECT H11 1 N28 CONECT H12 1 N28 CONECT H13 1 C11 CONECT H14 1 C10 CONECT H15 1 C24 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C22 CONECT H23 1 C22 END HET VS0 53 HETNAM VS0 N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin- HETNAM 2 VS0 5-yl)phenyl]benzamide FORMUL VS0 C24 H23 N5 O1 RESIDUE VS1 77 CONECT N1 3 C3 C2 H1 CONECT C3 4 N1 C12 C11 H31 CONECT C12 4 C3 C14 H121 H122 CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C14 C18 H191 CONECT C11 3 C3 N20 O13 CONECT N20 3 C11 C21 H2 CONECT C21 4 N20 C23 C22 H211 CONECT C23 4 C21 C24 H231 H232 CONECT C24 4 C23 C29 H241 H242 CONECT C29 3 C24 C30 C34 CONECT C30 3 C29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C29 C33 H341 CONECT C25 4 S26 C22 H251 H252 CONECT S26 4 C25 C35 O36 O35 CONECT C35 3 S26 C36 C40 CONECT C36 3 C35 C37 H361 CONECT C37 3 C36 C38 H372 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C35 C39 H401 CONECT O36 1 S26 CONECT O35 1 S26 CONECT O13 1 C11 CONECT C2 3 N1 O10 N4 CONECT O10 1 C2 CONECT N4 3 C2 C5 C9 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 N4 C8 H91 H92 CONECT C22 4 C21 C25 H221 H222 CONECT H1 1 N1 CONECT H31 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H2 1 N20 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H361 1 C36 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H221 1 C22 CONECT H222 1 C22 END HET VS1 77 HETNAM VS1 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]- HETNAM 2 VS1 5- PHENYL-PENTANE-1-SULFONYLBENZENE FORMUL VS1 C31 H37 N3 O5 S1 RESIDUE VS2 81 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C7 4 C1 O1 H71 H72 CONECT O1 2 C7 C8 CONECT C8 3 O1 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C9 HN11 CONECT C9 4 N1 C10 C17 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 H161 CONECT C17 3 C9 O3 N2 CONECT O3 1 C17 CONECT N2 3 C17 C18 HN21 CONECT C18 4 N2 C19 C27 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C28 4 S1 C27 H281 H282 CONECT S1 4 C28 O4 O5 C29 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C29 4 S1 C30 H291 H292 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C30 C34 H351 CONECT C27 4 C18 C28 H271 H272 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN11 1 N1 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT HN21 1 N2 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 C35 CONECT H271 1 C27 CONECT H272 1 C27 END HET VS2 81 HETNAM VS2 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL HETNAM 2 VS2 -PENTANE-1-SULFONYLMETHYLBENZENE FORMUL VS2 C35 H38 N2 O5 S1 RESIDUE VS3 81 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H61 CONECT C7 4 C1 O1 H71 H72 CONECT O1 2 C7 C8 CONECT C8 3 O1 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C9 HN11 CONECT C9 4 N1 C10 C17 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 H161 CONECT C17 3 C9 O3 N2 CONECT O3 1 C17 CONECT N2 3 C17 C18 HN21 CONECT C18 4 N2 C19 C27 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C28 4 S1 C27 H281 H282 CONECT S1 4 C28 O4 O5 O29 CONECT O4 1 S1 CONECT O5 1 S1 CONECT O29 2 S1 C30 CONECT C30 3 O29 C31 C35 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 N3 C34 CONECT N3 3 C33 O8 O9 CONECT O8 1 N3 CONECT O9 1 N3 CONECT C34 3 C33 C35 H341 CONECT C35 3 C30 C34 H351 CONECT C27 4 C18 C28 H271 H272 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN11 1 N1 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT HN21 1 N2 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H341 1 C34 CONECT H351 1 C35 CONECT H271 1 C27 CONECT H272 1 C27 END HET VS3 81 HETNAM VS3 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL HETNAM 2 VS3 -PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER FORMUL VS3 C34 H35 N3 O8 S1 RESIDUE VS4 87 CONECT C8 3 N3 O2 N1 CONECT N3 3 C8 C39 C48 CONECT C39 4 N3 C40 H391 H392 CONECT C40 4 C39 N4 H401 H402 CONECT N4 3 C40 C33 C49 CONECT C33 4 N4 H331 H332 H333 CONECT C49 4 N4 C48 H491 H492 CONECT C48 4 N3 C49 H481 H482 CONECT O2 1 C8 CONECT N1 3 C8 C9 HN11 CONECT C9 4 N1 C10 C17 H91 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 H161 CONECT C17 3 C9 O3 N2 CONECT O3 1 C17 CONECT N2 3 C17 C18 HN21 CONECT C18 4 N2 C19 C27 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C21 C25 H261 CONECT C28 4 S1 C27 H281 H282 CONECT S1 4 C28 N5 O4 O5 CONECT N5 3 S1 O6 HN51 CONECT O6 2 N5 C34 CONECT C34 4 O6 C41 H341 H342 CONECT C41 3 C34 C42 C46 CONECT C42 3 C41 C43 H421 CONECT C43 3 C42 C44 H431 CONECT C44 3 C43 C45 H441 CONECT C45 3 C44 C46 H451 CONECT C46 3 C41 C45 H461 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C27 4 C18 C28 H271 H272 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H481 1 C48 CONECT H482 1 C48 CONECT HN11 1 N1 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT HN21 1 N2 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN51 1 N5 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H441 1 C44 CONECT H451 1 C45 CONECT H461 1 C46 CONECT H271 1 C27 CONECT H272 1 C27 END HET VS4 87 HETNAM VS4 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AM HETNAM 2 VS4 INO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE FORMUL VS4 C33 H43 N5 O5 S1 RESIDUE VS8 54 CONECT CAK 3 CAG CAW HAK CONECT CAJ 3 CAF CAW HAJ CONECT CAF 3 CAJ CAC HAF CONECT CAC 3 CAF CAG HAC CONECT CAG 3 CAK CAC HAG CONECT CAN 4 CAL CAP HAN1 HAN2 CONECT CAO 4 CBC CAM HAO1 HAO2 CONECT CBC 4 CAO CAP NAS HBC CONECT CAM 4 CAO CAL HAM1 HAM2 CONECT CAL 4 CAN CAM HAL1 HAL2 CONECT CAP 4 CAN CBC HAP1 HAP2 CONECT NAS 3 CBC C6 HAS CONECT C5 3 C4 C6 CAZ CONECT C4 3 C5 N3 NAT CONECT C6 3 NAS C5 N1 CONECT N1 2 C6 C2 CONECT CAZ 3 C5 CAY CAW CONECT C2 3 N1 NAA N3 CONECT NAA 3 C2 HAA1 HAA2 CONECT N3 2 C4 C2 CONECT CAY 3 CAZ CAV NAT CONECT CAW 3 CAK CAJ CAZ CONECT CAE 3 CAB CAI HAE CONECT CAB 3 CAE CAD HAB CONECT CAI 3 CAE CAV HAI CONECT CAD 3 CAB CAH HAD CONECT CAH 3 CAD CAV HAH CONECT CAV 3 CAY CAI CAH CONECT NAT 3 C4 CAY HAT CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HBC 1 CBC CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAS 1 NAS CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAT 1 NAT END HET VS8 54 HETNAM VS8 N4-cyclohexyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine- HETNAM 2 VS8 2,4-diamine FORMUL VS8 C24 H25 N5 RESIDUE VSA 55 CONECT CAP 4 CAN CBD H1 H2 CONECT CAN 4 CAP CAO H3 H4 CONECT CAO 4 CAN CAQ H5 H6 CONECT CAQ 4 CAO CBD H7 H8 CONECT CBD 4 CAP CAQ NBE H9 CONECT NBE 3 CBD CAM C4 CONECT CAM 3 NBE CBA H10 CONECT C4 3 NBE N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H11 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAA C5 CONECT NAA 3 C6 H12 H13 CONECT C5 3 C4 C6 CBA CONECT CBA 3 CAM C5 CAY CONECT CAY 3 CBA CAK CAJ CONECT CAK 3 CAY CAI H14 CONECT CAI 3 CAK CAX H15 CONECT CAJ 3 CAY CAH H16 CONECT CAH 3 CAJ CAX H17 CONECT CAX 3 CAI CAH NAU CONECT NAU 3 CAX CAV H18 CONECT CAV 3 NAU OAB NAT CONECT OAB 1 CAV CONECT NAT 3 CAV CAW H19 CONECT CAW 3 NAT CAF CAG CONECT CAF 3 CAW CAD H20 CONECT CAD 3 CAF CAC H21 CONECT CAC 3 CAD CAE H22 CONECT CAE 3 CAC CAG H23 CONECT CAG 3 CAW CAE H24 CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAN CONECT H4 1 CAN CONECT H5 1 CAO CONECT H6 1 CAO CONECT H7 1 CAQ CONECT H8 1 CAQ CONECT H9 1 CBD CONECT H10 1 CAM CONECT H11 1 C2 CONECT H12 1 NAA CONECT H13 1 NAA CONECT H14 1 CAK CONECT H15 1 CAI CONECT H16 1 CAJ CONECT H17 1 CAH CONECT H18 1 NAU CONECT H19 1 NAT CONECT H20 1 CAF CONECT H21 1 CAD CONECT H22 1 CAC CONECT H23 1 CAE CONECT H24 1 CAG END HET VSA 55 HETNAM VSA 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin- HETNAM 2 VSA 5-yl)phenyl]-3-phenylurea FORMUL VSA C24 H24 N6 O1 RESIDUE VSB 70 CONECT CAX 4 CAY NAW H1 H35 CONECT CAY 4 CAX NAZ H2 H3 CONECT NAZ 3 CAY CBC CBA CONECT CBC 4 NAZ H5 H6 H7 CONECT CBA 4 NAZ CBB H8 H9 CONECT CBB 4 CBA NAW H10 H4 CONECT NAW 3 CAX CBB CAT CONECT CAT 4 NAW CAU CAS H11 CONECT CAU 4 CAT CAV H12 H36 CONECT CAV 4 CAU CAQ H13 H14 CONECT CAS 4 CAT CAR H15 H16 CONECT CAR 4 CAS CAQ H17 H18 CONECT CAQ 4 CAV CAR NAG H19 CONECT NAG 3 CAQ CAH C4 CONECT CAH 3 NAG CAI H20 CONECT C4 3 NAG N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAK C5 CONECT NAK 3 C6 H23 H24 CONECT C5 3 C4 C6 CAI CONECT CAI 3 CAH C5 CAJ CONECT CAJ 3 CAI CAP CAL CONECT CAP 3 CAJ CAO H26 CONECT CAO 3 CAP CAN H27 CONECT CAL 3 CAJ CAM H28 CONECT CAM 3 CAL CAN H29 CONECT CAN 3 CAO CAM OBD CONECT OBD 2 CAN CBE CONECT CBE 3 OBD CBF CBJ CONECT CBF 3 CBE CBG H30 CONECT CBG 3 CBF CBH H31 CONECT CBH 3 CBG CBI H32 CONECT CBI 3 CBH CBJ H33 CONECT CBJ 3 CBE CBI H34 CONECT H1 1 CAX CONECT H2 1 CAY CONECT H3 1 CAY CONECT H5 1 CBC CONECT H6 1 CBC CONECT H7 1 CBC CONECT H8 1 CBA CONECT H9 1 CBA CONECT H10 1 CBB CONECT H11 1 CAT CONECT H12 1 CAU CONECT H13 1 CAV CONECT H14 1 CAV CONECT H15 1 CAS CONECT H16 1 CAS CONECT H17 1 CAR CONECT H18 1 CAR CONECT H19 1 CAQ CONECT H20 1 CAH CONECT H22 1 C2 CONECT H23 1 NAK CONECT H24 1 NAK CONECT H26 1 CAP CONECT H27 1 CAO CONECT H28 1 CAL CONECT H29 1 CAM CONECT H30 1 CBF CONECT H31 1 CBG CONECT H32 1 CBH CONECT H33 1 CBI CONECT H34 1 CBJ CONECT H35 1 CAX CONECT H4 1 CBB CONECT H36 1 CAU END HET VSB 70 HETNAM VSB 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-pheno HETNAM 2 VSB xyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine FORMUL VSB C29 H34 N6 O1 RESIDUE VSC 79 CONECT C22 3 O23 O24 N21 CONECT O23 1 C22 CONECT O24 2 C22 C25 CONECT C25 4 O24 C26 H251 H252 CONECT C26 3 C25 C31 C27 CONECT C31 3 C26 C30 H311 CONECT C30 3 C31 C29 H301 CONECT C29 3 C30 C28 H291 CONECT C28 3 C29 C27 H281 CONECT C27 3 C26 C28 H271 CONECT N21 3 C22 C13 H21 CONECT C13 4 N21 C11 C14 H131 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H161 CONECT C20 3 C15 C19 H201 CONECT C17 3 C16 C18 H171 CONECT C19 3 C20 C18 H191 CONECT C18 3 C17 C19 H181 CONECT C1 4 C9 C2 H11 H12 CONECT C9 4 C1 C32 N10 H91 CONECT C32 4 C9 C33 H321 H322 CONECT C33 4 C32 S34 H331 H332 CONECT S34 4 C33 O37 O36 O35 CONECT O37 1 S34 CONECT O36 1 S34 CONECT O35 2 S34 C36 CONECT N10 3 C11 C9 H10 CONECT C2 4 C1 C3 H21A H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT C36 3 O35 C37 C41 CONECT C37 3 C36 C38 H371 CONECT C38 3 C37 C39 H381 CONECT C39 3 C38 C40 H391 CONECT C40 3 C39 C41 H401 CONECT C41 3 C36 C40 H411 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H311 1 C31 CONECT H301 1 C30 CONECT H291 1 C29 CONECT H281 1 C28 CONECT H271 1 C27 CONECT H21 1 N21 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H201 1 C20 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H181 1 C18 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H91 1 C9 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H10 1 N10 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H411 1 C41 END HET VSC 79 HETSYN VSC WRR-204 HETNAM VSC N-[N'-BENZYLOXYCARBONYL-PHENYLALANINYL]-3-AMINO-5-PHENY HETNAM 2 VSC L-PENTANE-1-SULFONIC ACID PHENYL ESTER FORMUL VSC C34 H36 N2 O6 S1 RESIDUE VSE 70 CONECT NAK 3 C6 H1 H2 CONECT C6 3 NAK C5 N1 CONECT C5 3 C6 CAI C4 CONECT CAI 3 C5 CAJ CAH CONECT CAJ 3 CAI CAL CAP CONECT CAL 3 CAJ CAM H3 CONECT CAM 3 CAL CAN H4 CONECT CAN 3 CAM OBD CAO CONECT OBD 2 CAN CBE CONECT CBE 3 OBD CBF CBJ CONECT CBF 3 CBE CBG H5 CONECT CBG 3 CBF CBH H6 CONECT CBH 3 CBG CBI H7 CONECT CBI 3 CBH CBJ H8 CONECT CBJ 3 CBE CBI H9 CONECT CAO 3 CAN CAP H10 CONECT CAP 3 CAJ CAO H11 CONECT CAH 3 CAI NAG H12 CONECT NAG 3 CAH C4 CAQ CONECT C4 3 C5 NAG N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H13 CONECT N1 2 C6 C2 CONECT CAQ 4 NAG CAV CAR H14 CONECT CAV 4 CAQ CAU H15 H16 CONECT CAU 4 CAV CAT H17 H18 CONECT CAT 4 CAU CAS NAW H19 CONECT CAS 4 CAT CAR H20 H21 CONECT CAR 4 CAQ CAS H22 H23 CONECT NAW 3 CAT CAX CBB CONECT CAX 4 NAW CAY H25 H26 CONECT CAY 4 CAX NAZ H27 H28 CONECT NAZ 3 CAY CBC CBA CONECT CBC 4 NAZ H30 H31 H32 CONECT CBA 4 NAZ CBB H33 H34 CONECT CBB 4 NAW CBA H35 H36 CONECT H1 1 NAK CONECT H2 1 NAK CONECT H3 1 CAL CONECT H4 1 CAM CONECT H5 1 CBF CONECT H6 1 CBG CONECT H7 1 CBH CONECT H8 1 CBI CONECT H9 1 CBJ CONECT H10 1 CAO CONECT H11 1 CAP CONECT H12 1 CAH CONECT H13 1 C2 CONECT H14 1 CAQ CONECT H15 1 CAV CONECT H16 1 CAV CONECT H17 1 CAU CONECT H18 1 CAU CONECT H19 1 CAT CONECT H20 1 CAS CONECT H21 1 CAS CONECT H22 1 CAR CONECT H23 1 CAR CONECT H25 1 CAX CONECT H26 1 CAX CONECT H27 1 CAY CONECT H28 1 CAY CONECT H30 1 CBC CONECT H31 1 CBC CONECT H32 1 CBC CONECT H33 1 CBA CONECT H34 1 CBA CONECT H35 1 CBB CONECT H36 1 CBB END HET VSE 70 HETNAM VSE 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phe HETNAM 2 VSE noxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine FORMUL VSE C29 H34 N6 O1 RESIDUE VSF 51 CONECT NAK 3 C6 H1 H2 CONECT C6 3 NAK N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAG CONECT C5 3 C6 C4 CAI CONECT NAG 3 C4 CAQ CAH CONECT CAQ 4 NAG CAV CAR H4 CONECT CAV 4 CAQ CAU H5 H6 CONECT CAU 4 CAV OAT H7 H8 CONECT OAT 2 CAU CAS CONECT CAS 4 OAT CAR H9 H10 CONECT CAR 4 CAQ CAS H11 H12 CONECT CAH 3 NAG CAI H13 CONECT CAI 3 C5 CAH CAJ CONECT CAJ 3 CAI CAL CAP CONECT CAL 3 CAJ CAM H14 CONECT CAM 3 CAL CAN H15 CONECT CAN 3 CAM CAO OBD CONECT CAO 3 CAN CAP H16 CONECT CAP 3 CAJ CAO H17 CONECT OBD 2 CAN CBE CONECT CBE 3 OBD CBJ CBF CONECT CBJ 3 CBE CBI H18 CONECT CBI 3 CBJ CBH H19 CONECT CBH 3 CBI CBG H20 CONECT CBG 3 CBH CBF H21 CONECT CBF 3 CBE CBG H22 CONECT H1 1 NAK CONECT H2 1 NAK CONECT H3 1 C2 CONECT H4 1 CAQ CONECT H5 1 CAV CONECT H6 1 CAV CONECT H7 1 CAU CONECT H8 1 CAU CONECT H9 1 CAS CONECT H10 1 CAS CONECT H11 1 CAR CONECT H12 1 CAR CONECT H13 1 CAH CONECT H14 1 CAL CONECT H15 1 CAM CONECT H16 1 CAO CONECT H17 1 CAP CONECT H18 1 CBJ CONECT H19 1 CBI CONECT H20 1 CBH CONECT H21 1 CBG CONECT H22 1 CBF END HET VSF 51 HETNAM VSF 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyr HETNAM 2 VSF rolo[2,3-d]pyrimidin-4-amine FORMUL VSF C23 H22 N4 O2 RESIDUE VSG 55 CONECT CAR 4 CAS CAQ H1 H2 CONECT CAS 4 CAR NAT H3 H4 CONECT NAT 3 CAS CAW CAU CONECT CAW 4 NAT H6 H7 H8 CONECT CAU 4 NAT CAV H9 H10 CONECT CAV 4 CAU CAQ H11 H12 CONECT CAQ 4 CAR CAV NAG H13 CONECT NAG 3 CAQ CAH C4 CONECT CAH 3 NAG CAI H14 CONECT C4 3 NAG N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H15 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAK C5 CONECT NAK 3 C6 H16 H17 CONECT C5 3 C4 C6 CAI CONECT CAI 3 CAH C5 CAJ CONECT CAJ 3 CAI CAP CAL CONECT CAP 3 CAJ CAO H18 CONECT CAO 3 CAP CAN H19 CONECT CAL 3 CAJ CAM H20 CONECT CAM 3 CAL CAN H21 CONECT CAN 3 CAO CAM OAX CONECT OAX 2 CAN CAY CONECT CAY 3 OAX CAZ CBD CONECT CAZ 3 CAY CBA H22 CONECT CBA 3 CAZ CBB H23 CONECT CBB 3 CBA CBC H24 CONECT CBC 3 CBB CBD H25 CONECT CBD 3 CAY CBC H26 CONECT H1 1 CAR CONECT H2 1 CAR CONECT H3 1 CAS CONECT H4 1 CAS CONECT H6 1 CAW CONECT H7 1 CAW CONECT H8 1 CAW CONECT H9 1 CAU CONECT H10 1 CAU CONECT H11 1 CAV CONECT H12 1 CAV CONECT H13 1 CAQ CONECT H14 1 CAH CONECT H15 1 C2 CONECT H16 1 NAK CONECT H17 1 NAK CONECT H18 1 CAP CONECT H19 1 CAO CONECT H20 1 CAL CONECT H21 1 CAM CONECT H22 1 CAZ CONECT H23 1 CBA CONECT H24 1 CBB CONECT H25 1 CBC CONECT H26 1 CBD END HET VSG 55 HETNAM VSG 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrro HETNAM 2 VSG lo[2,3-d]pyrimidin-4-amine FORMUL VSG C24 H25 N5 O1 RESIDUE VSH 55 CONECT O27 1 C12 CONECT C12 3 O27 O29 N26 CONECT O29 2 C12 C20 CONECT C20 4 O29 C17 C16 C15 CONECT C17 4 C20 H1 H2 H3 CONECT C16 4 C20 H4 H5 H6 CONECT C15 4 C20 H7 H8 H9 CONECT N26 3 C12 C7 H10 CONECT C7 3 N26 C2 C8 CONECT C2 3 C7 C1 H11 CONECT C8 3 C7 O28 C3 CONECT O28 2 C8 C18 CONECT C18 4 O28 H12 H13 H14 CONECT C3 3 C8 C6 H15 CONECT C6 3 C3 C1 C9 CONECT C1 3 C2 C6 H16 CONECT C9 3 C6 N23 C5 CONECT N23 2 C9 N24 CONECT N24 3 N23 C19 C10 CONECT C19 4 N24 C14 C13 H17 CONECT C14 4 C19 H18 H19 H20 CONECT C13 4 C19 H21 H22 H23 CONECT C10 3 N24 N21 C5 CONECT N21 2 C10 C4 CONECT C5 3 C9 C10 C11 CONECT C11 3 C5 N25 N22 CONECT N25 3 C11 H24 H25 CONECT N22 2 C11 C4 CONECT C4 3 N21 N22 H26 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 N26 CONECT H11 1 C2 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C3 CONECT H16 1 C1 CONECT H17 1 C19 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 N25 CONECT H25 1 N25 CONECT H26 1 C4 END HET VSH 55 HETNAM VSH tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4- HETNAM 2 VSH d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate FORMUL VSH C20 H26 N6 O3 RESIDUE VSI 49 CONECT CBB 4 CBA H1 H2 H3 CONECT CBA 3 CBB OBC NAZ CONECT OBC 1 CBA CONECT NAZ 3 CBA CAU H4 CONECT CAU 3 NAZ CAV CAT CONECT CAV 3 CAU CLX CAW CONECT CLX 1 CAV CONECT CAW 3 CAV CAR H5 CONECT CAT 3 CAU CLY CAS CONECT CLY 1 CAT CONECT CAS 3 CAT CAR H6 CONECT CAR 3 CAW CAS CAQ CONECT CAQ 4 CAR NAO H7 H8 CONECT NAO 3 CAQ CAN H9 CONECT CAN 3 NAO NAP NAL CONECT NAP 2 CAN H10 CONECT NAL 3 CAN C H11 CONECT C 3 NAL O CA CONECT O 1 C CONECT CA 4 C N H12 H13 CONECT N 3 CA CAD CAH CONECT CAD 3 N CAC CAE CONECT CAC 3 CAD CAB H14 CONECT CAB 3 CAC CBD CAA CONECT CBD 2 CAB NBE CONECT NBE 1 CBD CONECT CAA 3 CAB CAF H15 CONECT CAF 3 CAA CAE H16 CONECT CAE 3 CAD CAF CAI CONECT CAI 3 CAE CAH H17 CONECT CAH 3 N CAI H18 CONECT H1 1 CBB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 NAZ CONECT H5 1 CAW CONECT H6 1 CAS CONECT H7 1 CAQ CONECT H8 1 CAQ CONECT H9 1 NAO CONECT H10 1 NAP CONECT H11 1 NAL CONECT H12 1 CA CONECT H13 1 CA CONECT H14 1 CAC CONECT H15 1 CAA CONECT H16 1 CAF CONECT H17 1 CAI CONECT H18 1 CAH END HET VSI 49 HETNAM VSI N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl} HETNAM 2 VSI -2-(6-cyano-1H-indol-1-yl)acetamide FORMUL VSI C21 H18 Cl2 N6 O2 RESIDUE VSO 10 CONECT O1 2 S2 HO1 CONECT S2 4 O1 C3 O8 O9 CONECT C3 3 S2 C4 H3 CONECT C4 3 C3 H41 H42 CONECT O8 1 S2 CONECT O9 1 S2 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 END HET VSO 10 HETNAM VSO VINYLSULPHONIC ACID FORMUL VSO C2 H4 O3 S1 RESIDUE VSP 48 CONECT C10 3 C11 C03 N09 CONECT C13 3 C12 C14 H13 CONECT C17 4 S16 C18 H17 H17A CONECT C21 3 C22 C14 H21 CONECT C22 3 C21 C23 H22 CONECT O20 1 S16 CONECT N01 3 C02 HN01 HN0A CONECT C11 4 C10 C12 H11 H11A CONECT C02 3 N01 C03 N26 CONECT C12 3 C13 C11 C23 CONECT C03 3 C10 C02 C04 CONECT C23 3 C22 C12 H23 CONECT N24 2 C04 C25 CONECT C04 3 C03 N24 N05 CONECT C14 3 C13 C21 N15 CONECT N05 3 C04 C06 N09 CONECT N15 3 C14 S16 HN15 CONECT C25 3 N24 N26 H25 CONECT N26 2 C02 C25 CONECT C06 4 N05 C07 C08 H06 CONECT S16 4 C17 O20 N15 O19 CONECT C07 4 C06 H07 H07A H07B CONECT C08 4 C06 H08 H08A H08B CONECT C18 4 C17 H18 H18A H18B CONECT N09 2 C10 N05 CONECT O19 1 S16 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H23 1 C23 CONECT HN15 1 N15 CONECT H25 1 C25 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET VSP 48 HETNAM VSP N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimi HETNAM 2 VSP din-3-yl]methyl}phenyl)ethanesulfonamide FORMUL VSP C17 H22 N6 O2 S1 RESIDUE VSV 55 CONECT OE1 2 CD HE1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB HG1C HG2C CONECT CB 4 CG CA HB1C HB2C CONECT C 3 OXT O CA CONECT OXT 1 C CONECT O 2 C H CONECT N 3 CAU CA HB CONECT CAU 3 N OBC CAT CONECT OBC 1 CAU CONECT CAT 3 CAU CAQ CAS CONECT CAQ 3 CAT CAO HAQ CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAP HAR CONECT CAP 3 CAR CAO HAP CONECT CAO 3 CAQ CAP CAN CONECT CAN 4 CAO NAY HAN1 HAN2 CONECT NAY 3 CAN CAA HAY CONECT CAA 3 NAY CAC CAB CONECT CAC 3 CAA CAE HAC CONECT CAE 3 CAC CAF HAE CONECT CAB 3 CAA CAG HAB CONECT CAG 3 CAB CAF HAG CONECT CAF 3 CAE CAG CAH CONECT CAH 3 CAF CAI HAH CONECT CAI 3 CAH SBG CAK CONECT SBG 2 CAI CAL CONECT CAL 3 SBG NAX OBH CONECT NAX 3 CAL CAK HAX CONECT CA 4 CB C N HA CONECT CAK 3 CAI NAX OBE CONECT OBE 1 CAK CONECT OBH 1 CAL CONECT HE1 1 OE1 CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT H 1 O CONECT HB 1 N CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAY 1 NAY CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAX 1 NAX END HET VSV 55 HETNAM VSV N-({3-[({4-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)ME HETNAM 2 VSV THYL]PHENYL}AMINO)METHYL]PHENYL}CARBONYL)-D-GLUTAMIC AC HETNAM 3 VSV ID FORMUL VSV C23 H21 N3 O7 S1 RESIDUE VT4 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C14 N CONECT C4 3 C5 N H4 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 O17 CONECT C8 3 C9 C13 O7 CONECT C9 3 C8 C10 C80 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C2 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT C21 4 N H211 H212 H213 CONECT O17 1 C6 CONECT C80 4 C9 H801 H802 H803 CONECT O7 2 C5 C8 CONECT N 3 C2 C4 C21 CONECT H1 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H10 1 C10 CONECT H801 1 C80 CONECT H802 1 C80 CONECT H803 1 C80 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET VT4 47 HETNAM VT4 2-hexyl-1-methyl-5-(2-methylphenoxy)pyridin-4(1H)-one FORMUL VT4 C19 H25 N1 O2 RESIDUE VTI 48 CONECT CAA 4 CAT H1 H2 H3 CONECT CAT 3 CAA OAC NAS CONECT OAC 1 CAT CONECT NAS 3 CAT CAZ H4 CONECT CAZ 3 NAS CAY CAX CONECT CAY 3 CAZ CAN CLF CONECT CAN 3 CAY CAW H5 CONECT CLF 1 CAY CONECT CAX 3 CAZ CLE CAM CONECT CLE 1 CAX CONECT CAM 3 CAX CAW H6 CONECT CAW 3 CAN CAM CAO CONECT CAO 4 CAW NAQ H7 H8 CONECT NAQ 3 CAO CAU H9 CONECT CAU 3 NAQ NAB NAR CONECT NAB 2 CAU H10 CONECT NAR 3 CAU C H11 CONECT C 3 NAR O CA CONECT O 1 C CONECT CA 4 C N H12 H13 CONECT N 3 CA CBB CAL CONECT CBB 3 N CAJ CBA CONECT CAJ 3 CBB CAH H14 CONECT CAH 3 CAJ CAG H15 CONECT CAG 3 CAH CAI H16 CONECT CAI 3 CAG CBA H17 CONECT CBA 3 CBB CAI CAK CONECT CAK 3 CBA CAL H18 CONECT CAL 3 N CAK H19 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 NAS CONECT H5 1 CAN CONECT H6 1 CAM CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 NAQ CONECT H10 1 NAB CONECT H11 1 NAR CONECT H12 1 CA CONECT H13 1 CA CONECT H14 1 CAJ CONECT H15 1 CAH CONECT H16 1 CAG CONECT H17 1 CAI CONECT H18 1 CAK CONECT H19 1 CAL END HET VTI 48 HETNAM VTI N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl} HETNAM 2 VTI -2-(1H-indol-1-yl)acetamide FORMUL VTI C20 H19 Cl2 N5 O2 RESIDUE VTP 117 CONECT C 4 O C1 H HA CONECT O 2 C P CONECT P 4 O O1 O5 O6 CONECT C1 3 C C2 H1 CONECT O1 2 P P1 CONECT P1 4 O1 O2 O3 O4 CONECT C2 3 C1 C3 C4 CONECT O2 2 P1 HO2 CONECT C3 4 C2 H3 H3A H3B CONECT O3 2 P1 HO3 CONECT C4 4 C2 C5 H4 H4A CONECT O4 1 P1 CONECT C5 4 C4 C6 H5 H5A CONECT O5 1 P CONECT C6 3 C5 C7 H6 CONECT O6 2 P HO6 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C7 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C12 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H18 H18A H18B CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H23 H23A H23B CONECT C24 4 C22 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C39 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C38 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 C37 CONECT C36 4 C35 H36 H36A H36B CONECT C37 4 C35 H37 H37A H37B CONECT C38 4 C31 H38 H38A H38B CONECT C39 4 C27 H39 H39A H39B CONECT H 1 C CONECT HA 1 C CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 END HET VTP 117 HETNAM VTP (2Z,6Z,10Z,14Z,18Z,22E,26E)-3,7,11,15,19,23,27,31-octam HETNAM 2 VTP ethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trih HETNAM 3 VTP ydrogen diphosphate FORMUL VTP C40 H68 O7 P2 RESIDUE VTQ 82 CONECT O3 2 C9 H3 CONECT C9 4 O3 C14 C11 C15 CONECT C14 4 C9 H141 H142 H143 CONECT C11 4 C9 C10 H111 H112 CONECT C10 4 C11 C3 H101 H102 CONECT C3 3 C10 C2 C4 CONECT C2 3 C3 C8 C7 CONECT C8 4 C2 H8C1 H8C2 H8C3 CONECT C4 3 C3 O1 C5 CONECT O1 1 C4 CONECT C5 3 C4 C12 C6 CONECT C12 4 C5 H121 H122 H123 CONECT C6 3 C5 C13 C7 CONECT C13 4 C6 H131 H132 H133 CONECT C7 3 C2 C6 O2 CONECT O2 1 C7 CONECT C15 4 C9 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C1 C24 H23 CONECT C1 4 C23 H1C1 H1C2 H1C3 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT H3 1 O3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET VTQ 82 HETNAM VTQ RRR-ALPHA-TOCOPHERYLQUINONE FORMUL VTQ C29 H50 O3 RESIDUE VU2 34 CONECT C1 4 N2 C8 H11C H12C CONECT C2 3 C3 C7 H2 CONECT C3 3 C2 C4 H3 CONECT C7 3 C2 C6 H7 CONECT C9 4 C10 O1 H91C H92C CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 CL CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N2 3 C1 H21N H22N CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C7 C5 H6 CONECT O1 2 C9 C8 CONECT CL 1 C13 CONECT C8 4 C1 C5 O1 H8 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 END HET VU2 34 HETNAM VU2 (2S)-2-[(4-CHLOROBENZYL)OXY]-2-PHENYLETHANAMINE FORMUL VU2 C15 H16 Cl1 N1 O1 RESIDUE VU3 47 CONECT CAW 4 CAO CAP HAW1 HAW2 CONECT CAO 3 CAW NAQ C17 CONECT NAQ 3 CAO CAX HAQ CONECT CAX 3 NAQ CAN CAM CONECT CAN 3 CAX CAJ HAN CONECT CAJ 3 CAN CAF HAJ CONECT CAF 3 CAJ CAI HAF CONECT CAI 3 CAF CAM HAI CONECT CAM 3 CAX CAI C17 CONECT CAP 4 CAW N1 HAP1 HAP2 CONECT CAV 3 CAD CAU HAV CONECT CAD 3 CAV CAC HAD CONECT CAC 3 CAD CAR HAC CONECT CAR 3 CAC CAE HAR CONECT CAE 3 CAR CAU HAE CONECT CAU 3 CAV CAE CAS CONECT CAS 4 CAU CAT CAK HAS CONECT CAT 4 CAS CAL HAT1 HAT2 CONECT CAK 4 CAS CAG HAK1 HAK2 CONECT CAG 4 CAK N1 HAG1 HAG2 CONECT CAL 4 CAT N1 HAL1 HAL2 CONECT C17 3 CAO CAM H17 CONECT N1 3 CAP CAG CAL CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ 1 NAQ CONECT H17 1 C17 CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAV 1 CAV CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAR 1 CAR CONECT HAE 1 CAE CONECT HAS 1 CAS CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAG1 1 CAG CONECT HAG2 1 CAG END HET VU3 47 HETNAM VU3 2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE FORMUL VU3 C21 H24 N2 RESIDUE VUP 30 CONECT C 3 C1 N C10 CONECT C1 3 C C2 H1 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 C6 C5 CONECT C6 4 N2 C7 H61C H62C CONECT C7 4 C6 H71C H72C H73C CONECT C5 3 N2 N1 C8 CONECT N1 2 C5 C3 CONECT C3 3 C2 N1 C4 CONECT C4 3 C3 N HA CONECT N 2 C C4 CONECT C8 3 C5 C9 N3 CONECT C9 3 C8 N5 N4 CONECT N5 3 C9 H51N H52N CONECT N4 2 C9 O CONECT O 2 N4 N3 CONECT C10 4 C H101 H102 H103 CONECT N3 2 C8 O CONECT H51N 1 N5 CONECT H52N 1 N5 CONECT HA 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H1 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET VUP 30 HETNAM VUP 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-o HETNAM 2 VUP xadiazol-3-amine FORMUL VUP C11 H12 N6 O1 RESIDUE VV7 201 CONECT OAU 2 CAC H1 CONECT CAC 4 OAU CAE CAW H2 CONECT CAE 4 CAC OAA CBZ H3 CONECT OAA 2 CAE H4 CONECT CBZ 4 CAE OAD CDT H5 CONECT OAD 2 CBZ H6 CONECT CDT 4 CBZ CAS OAB H7 CONECT CAS 4 CDT OED H8 H9 CONECT OED 2 CAS H10 CONECT OAB 2 CDT CAW CONECT CAW 4 CAC OAB NAQ H11 CONECT NAQ 3 CAW CAT NEF CONECT CAT 3 NAQ CBO H12 CONECT NEF 2 NAQ NEE CONECT NEE 2 NEF CBO CONECT CBO 3 CAT NEE CEV CONECT CEV 4 CBO OEU H13 H14 CONECT OEU 2 CEV CCK CONECT CCK 4 OEU CCR H15 H16 CONECT CCR 4 CCK CCS CDU NEM CONECT CCS 4 CCR OCT H17 H18 CONECT OCT 2 CCS CCU CONECT CCU 4 OCT CCW H19 H20 CONECT CCW 3 CCU CCV NCX CONECT CCV 3 CCW NDK H21 CONECT NCX 2 CCW NDJ CONECT NDJ 2 NCX NDK CONECT NDK 3 CCV NDJ CEQ CONECT CEQ 4 NDK OEP CEY H22 CONECT OEP 2 CEQ CEO CONECT CEO 4 OEP CEB CEN H23 CONECT CEB 4 CEO ODZ H24 H25 CONECT ODZ 2 CEB H26 CONECT CEN 4 CEO OEA CEC H27 CONECT OEA 2 CEN H28 CONECT CEC 4 CEN ODM CEY H20 CONECT ODM 2 CEC H29 CONECT CEY 4 CEQ CEC ODL H21 CONECT ODL 2 CEY H30 CONECT CDU 4 CCR OAV H31 H32 CONECT OAV 2 CDU C15 CONECT NEM 3 CCR CEL H34 CONECT CEL 3 NEM OEK CCH CONECT OEK 1 CEL CONECT CCH 3 CEL CEJ CCG CONECT CEJ 3 CCH CEG H35 CONECT CCG 3 CCH CCI H36 CONECT CCI 3 CCG CAY CCJ CONECT CAY 4 CCI OCY H37 H38 CONECT OCY 2 CAY H39 CONECT CCJ 3 CCI CEG H40 CONECT CEG 3 CEJ CCJ CBH CONECT CBH 3 CEG OBG NEI CONECT OBG 1 CBH CONECT NEI 3 CBH CBQ H41 CONECT CBQ 4 NEI CDF OAL CBA CONECT CDF 4 CBQ ODG H42 H43 CONECT ODG 2 CDF C7 CONECT OAL 2 CBQ CAN CONECT CAN 4 OAL CDA H45 H46 CONECT CDA 3 CAN CCZ NAG CONECT CCZ 3 CDA NAJ H47 CONECT NAG 2 CDA NBS CONECT NBS 2 NAG NAJ CONECT NAJ 3 CCZ NBS C1 CONECT C1 4 NAJ O5 C2 H48 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H49 CONECT C6 4 C5 O6 H50 H51 CONECT O6 2 C6 H52 CONECT O4 2 C4 H54 CONECT C3 4 C4 O3 C2 H41 CONECT O3 2 C3 H55 CONECT C2 3 C1 C3 O2 CONECT O2 2 C2 H56 CONECT CBA 4 CBQ OBL H57 H58 CONECT OBL 2 CBA CAX CONECT CAX 4 OBL CDN H59 H60 CONECT CDN 3 CAX CBJ NAZ CONECT CBJ 3 CDN NBM H61 CONECT NAZ 2 CDN NBB CONECT NBB 2 NAZ NBM CONECT NBM 3 CBJ NBB CBX CONECT CBX 4 NBM OBW CDC H62 CONECT OBW 2 CBX CBU CONECT CBU 4 OBW CAH CBC H63 CONECT CAH 4 CBU OAI H64 H65 CONECT OAI 2 CAH H66 CONECT CBC 4 CBU OBK CDE H67 CONECT OBK 2 CBC H68 CONECT CDE 4 CBC ODD CDC H69 CONECT ODD 2 CDE H70 CONECT CDC 4 CBX CDE OBT H71 CONECT OBT 2 CDC H72 CONECT H1 1 OAU CONECT H2 1 CAC CONECT H3 1 CAE CONECT H4 1 OAA CONECT H5 1 CBZ CONECT H6 1 OAD CONECT H7 1 CDT CONECT H8 1 CAS CONECT H9 1 CAS CONECT H10 1 OED CONECT H11 1 CAW CONECT H12 1 CAT CONECT H13 1 CEV CONECT H14 1 CEV CONECT H15 1 CCK CONECT H16 1 CCK CONECT H17 1 CCS CONECT H18 1 CCS CONECT H19 1 CCU CONECT H20 2 CCU CEC CONECT H21 2 CCV CEY CONECT H22 1 CEQ CONECT H23 1 CEO CONECT H24 1 CEB CONECT H25 1 CEB CONECT H26 1 ODZ CONECT H27 1 CEN CONECT H28 1 OEA CONECT H29 1 ODM CONECT H30 1 ODL CONECT H31 1 CDU CONECT H32 1 CDU CONECT H34 1 NEM CONECT H35 1 CEJ CONECT H36 1 CCG CONECT H37 1 CAY CONECT H38 1 CAY CONECT H39 1 OCY CONECT H40 2 CCJ C4 CONECT H41 2 NEI C3 CONECT H42 1 CDF CONECT H43 1 CDF CONECT H45 1 CAN CONECT H46 1 CAN CONECT H47 1 CCZ CONECT H48 1 C1 CONECT H49 1 C5 CONECT H50 1 C6 CONECT H51 1 C6 CONECT H52 1 O6 CONECT H53 1 C4 CONECT H54 1 O4 CONECT H55 1 O3 CONECT H56 1 O2 CONECT H57 1 CBA CONECT H58 1 CBA CONECT H59 1 CAX CONECT H60 1 CAX CONECT H61 1 CBJ CONECT H62 1 CBX CONECT H63 1 CBU CONECT H64 1 CAH CONECT H65 1 CAH CONECT H66 1 OAI CONECT H67 1 CBC CONECT H68 1 OBK CONECT H69 1 CDE CONECT H70 1 ODD CONECT H71 1 CDC CONECT H72 1 OBT CONECT C7 4 ODG C8 H44 H73 CONECT C8 3 C7 C9 N1 CONECT C9 3 C8 N3 H74 CONECT N3 3 C9 N2 C10 CONECT N2 2 N3 N1 CONECT N1 2 C8 N2 CONECT C10 3 N3 C11 O1 CONECT C11 3 C10 C12 O7 CONECT C12 3 C11 C13 O8 CONECT C13 3 C12 C14 O9 CONECT C14 3 C13 O1 C18 CONECT O1 2 C10 C14 CONECT O7 1 C11 CONECT O8 1 C12 CONECT O9 1 C13 CONECT C18 2 C14 O10 CONECT O10 1 C18 CONECT H44 1 C7 CONECT H73 1 C7 CONECT H74 1 C9 CONECT C15 3 OAV N4 C20 CONECT N4 2 C15 N5 CONECT N5 2 N4 N6 CONECT N6 3 N5 C20 C21 CONECT C20 2 C15 N6 CONECT C21 3 N6 C22 O11 CONECT C22 3 C21 C23 O12 CONECT C23 3 C22 C24 O13 CONECT C24 3 C23 C25 O15 CONECT C25 3 C24 O11 C16 CONECT O11 2 C21 C25 CONECT O12 1 C22 CONECT O13 1 C23 CONECT O15 1 C24 CONECT C16 2 C25 O14 CONECT O14 1 C16 END HET VV7 201 HETNAM VV7 DENDRON-D3 FORMUL VV7 C69 H73 N20 O39 RESIDUE VVQ 37 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 N21 N20 CONECT N21 3 C19 H211 H212 CONECT N20 2 C19 C15 CONECT C15 3 C16 N20 C11 CONECT C11 3 C15 N7 C10 CONECT N7 3 C11 C8 H7 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C12 C8 CONECT C12 3 C9 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 H141 H142 CONECT C8 3 N7 C9 C1 CONECT C1 3 C8 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 CL C4 CONECT CL 1 C5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C22 CONECT C22 4 C2 H221 H222 H223 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H211 1 N21 CONECT H212 1 N21 CONECT H7 1 N7 CONECT H10 1 C10 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET VVQ 37 HETNAM VVQ 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1 HETNAM 2 VVQ H-pyrrole-3-carboxamide FORMUL VVQ C16 H14 Cl1 N5 O1 RESIDUE VVS 57 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C6 O7 CONECT C4 4 C1 N8 H41C H42C CONECT C5 3 C2 C9 C10 CONECT C6 3 C3 C9 C11 CONECT O7 2 C3 H7 CONECT N8 3 C4 C12 C13 CONECT C9 3 C5 C6 H9 CONECT C10 4 C5 C14 C15 C16 CONECT C11 4 C6 N17 H111 H112 CONECT C12 3 N8 C18 H12 CONECT C13 3 N8 N19 H13 CONECT C14 4 C10 C20 H141 H142 CONECT C15 4 C10 H151 H152 H153 CONECT C16 4 C10 H161 H162 H163 CONECT N17 3 C11 C21 C22 CONECT C18 3 C12 N19 H18 CONECT N19 2 C13 C18 CONECT C20 4 C14 C23 C24 C25 CONECT C21 3 N17 C26 H21 CONECT C22 3 N17 N27 H22 CONECT C23 4 C20 H231 H232 H233 CONECT C24 4 C20 H241 H242 H243 CONECT C25 4 C20 H251 H252 H253 CONECT C26 3 C21 N27 H26 CONECT N27 2 C22 C26 CONECT H2 1 C2 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H7 1 O7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H26 1 C26 END HET VVS 57 HETNAM VVS 2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpenta HETNAM 2 VVS n-2-yl)phenol FORMUL VVS C22 H30 N4 O1 RESIDUE VVV 33 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 O17 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O13 CONECT C7 3 C2 C8 C15 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O16 CONECT N10 3 C3 C9 HN10 CONECT O11 2 C1 C12 CONECT C12 4 O11 H12 H12A H12B CONECT O13 2 C6 C14 CONECT C14 4 O13 H14 H14A H14B CONECT C15 4 C7 H15 H15A H15B CONECT O16 1 C9 CONECT O17 2 C4 C18 CONECT C18 4 O17 H18 H18A H18B CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET VVV 33 HETNAM VVV 5,6,8-trimethoxy-4-methylquinolin-2(1H)-one FORMUL VVV C13 H15 N1 O4 RESIDUE VWN 43 CONECT C1 3 N2 N8 C12 CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H31C H32C CONECT C4 4 C3 O5 H41C H42C CONECT O5 2 C4 C6 CONECT C6 4 O5 C7 H61C H62C CONECT C7 4 N2 C6 H71C H72C CONECT N8 2 C1 C9 CONECT C9 3 N8 N10 C15 CONECT N10 3 C9 C11 H10 CONECT C11 3 N10 C12 O13 CONECT C12 3 C1 C11 H12 CONECT O13 1 C11 CONECT C14 3 C15 N16 N17 CONECT C15 4 C9 C14 H151 H152 CONECT N16 3 C14 C19 C24 CONECT N17 2 C14 C18 CONECT C18 3 N17 C19 C23 CONECT C19 3 N16 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 N16 H241 H242 H243 CONECT H12 1 C12 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H10 1 N10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET VWN 43 HETNAM VWN 2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-morpholin-4 HETNAM 2 VWN -ylpyrimidin-4(3H)-one FORMUL VWN C17 H19 N5 O2 RESIDUE VWS 36 CONECT CL1 1 C5 CONECT C5 3 CL1 C4 C6 CONECT C4 3 C5 C3 H1 CONECT C3 3 C4 C1 H2 CONECT C6 3 C5 C2 H3 CONECT C2 3 C6 C1 H4 CONECT C1 3 C3 C2 S1 CONECT S1 4 C1 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C12 H5 CONECT C12 3 N1 C7 C11 CONECT C7 3 C12 C8 H6 CONECT C8 3 C7 C9 H7 CONECT C11 3 C12 C10 H8 CONECT C10 3 C11 C13 C9 CONECT C13 3 C10 C15 C14 CONECT C15 3 C13 O4 O5 CONECT O4 1 C15 CONECT O5 2 C15 H9 CONECT C9 3 C8 C10 O3 CONECT O3 2 C9 C14 CONECT C14 3 C13 O3 C16 CONECT C16 4 C14 H10 H11 H12 CONECT H1 1 C4 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C2 CONECT H5 1 N1 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C11 CONECT H9 1 O5 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C16 END HET VWS 36 HETNAM VWS 5-{[(4-chlorophenyl)sulfonyl]amino}-2-methyl-1-benzofur HETNAM 2 VWS an-3-carboxylic acid FORMUL VWS C16 H12 Cl1 N1 O5 S1 RESIDUE VWW 60 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT N1 3 CD CA1 H1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 CD1 CONECT CD1 4 SG CE HD2 HD3 CONECT CE 3 CD1 CZ1 CZ2 CONECT CZ1 3 CE CT1 HZ1 CONECT CZ2 3 CE CT2 HZ2 CONECT CT1 3 CZ1 CH HT1 CONECT CT2 3 CZ2 CH HT2 CONECT CH 3 CT1 CT2 HH CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 H3 CONECT CA2 4 N2 CB2 C2 HA2 CONECT CB2 3 CA2 CG1 CG2 CONECT CG1 3 CB2 CD11 HG1 CONECT CD11 3 CG1 CE1 HD1 CONECT CE1 3 CD11 CD2 HE CONECT CD2 3 CE1 CG2 HD21 CONECT CG2 3 CB2 CD2 HG21 CONECT C2 3 CA2 O2 OXT1 CONECT O2 1 C2 CONECT OXT1 2 C2 HXT1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HT1 1 CT1 CONECT HT2 1 CT2 CONECT HH 1 CH CONECT H3 1 N2 CONECT HA2 1 CA2 CONECT HG1 1 CG1 CONECT HD1 1 CD11 CONECT HE 1 CE1 CONECT HD21 1 CD2 CONECT HG21 1 CG2 CONECT HXT1 1 OXT1 END HET VWW 60 HETNAM VWW L-gamma-glutamyl-S-benzyl-N-[(S)-carboxy(phenyl)methyl] HETNAM 2 VWW -L-cysteinamide FORMUL VWW C23 H27 N3 O6 S1 RESIDUE VX 16 CONECT P1 4 O1 O2 C1 O3 CONECT O1 1 P1 CONECT O2 2 P1 C2 CONECT C1 4 P1 H1 H2 H3 CONECT C2 4 O2 C3 H21 H22 CONECT C3 4 C2 H31 H32 H33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT O3 2 P1 H3O CONECT H3O 1 O3 END HET VX 16 HETNAM VX O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP FORMUL VX C3 H9 O3 P1 RESIDUE VX1 34 CONECT N1 3 C2 HN1 HN1A CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C8 CONECT N7 2 C2 C6 CONECT C8 3 C6 C9 C23 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N12 C22 CONECT N12 2 C11 O13 CONECT O13 2 N12 C14 CONECT C14 3 O13 C15 C22 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 CL19 C20 CONECT CL19 1 C18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C15 C20 H21 CONECT C22 3 C11 C14 C23 CONECT C23 3 C8 C22 H23 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 END HET VX1 34 HETNAM VX1 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2 HETNAM 2 VX1 -amine FORMUL VX1 C17 H11 Cl1 N4 O1 RESIDUE VX2 44 CONECT C1 4 C2 F1 F2 F3 CONECT N2 2 C9 N1 CONECT C3 3 C4 C2 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C9 3 N2 C10 N5 CONECT C10 3 C9 C11 H10 CONECT C12 3 C11 N3 N4 CONECT C13 4 N3 C14 C18 H13 CONECT C2 3 C1 C3 C7 CONECT C7 3 C2 C6 H7 CONECT C11 3 C10 C12 H11 CONECT C15 4 C14 C16 H15 H15A CONECT N1 2 N2 C8 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT C6 3 C5 C7 C8 CONECT C8 3 N1 C6 N5 CONECT N3 3 C12 C13 HN3 CONECT C14 4 C13 C15 H14 H14A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C13 C17 H18 H18A CONECT N4 2 C12 N5 CONECT N5 3 C9 C8 N4 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET VX2 44 HETNAM VX2 N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazo HETNAM 2 VX2 lo[4,3-b]pyridazin-6-amine FORMUL VX2 C18 H18 F3 N5 RESIDUE VX3 39 CONECT O2 1 C3 CONECT C16 3 C9 C17 C23 CONECT C19 3 C18 C20 H19 CONECT C3 3 O2 O4 C5 CONECT O4 2 C3 HO4 CONECT C5 3 C3 C6 C26 CONECT C6 3 C5 N7 C23 CONECT N7 3 C6 C9 HN7 CONECT C9 3 C16 N7 C10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C17 3 C16 C18 C22 CONECT C18 3 C19 C17 H18 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 3 C16 C6 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C5 C25 H26 CONECT H19 1 C19 CONECT HO4 1 O4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN7 1 N7 END HET VX3 39 HETNAM VX3 2,3-diphenyl-1H-indole-7-carboxylic acid FORMUL VX3 C21 H15 N1 O2 RESIDUE VX6 61 CONECT N1 3 C2 C6 C7 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C8 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 4 N1 H71 H72 H73 CONECT C8 3 N4 C9 N13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 N14 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 S23 CONECT N13 2 C8 C12 CONECT N14 3 C10 C15 H14 CONECT C15 3 N14 C17 N20 CONECT C17 3 C15 C18 H17 CONECT C18 3 C17 N19 C21 CONECT N19 2 C18 N20 CONECT N20 3 C15 N19 H20 CONECT C21 4 C18 H211 H212 H213 CONECT S23 2 C12 C24 CONECT C24 3 S23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 N30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT N30 3 C27 C31 H30 CONECT C31 3 N30 O32 C33 CONECT O32 1 C31 CONECT C33 4 C31 C34 C35 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C33 C34 H351 H352 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H9 1 C9 CONECT H14 1 N14 CONECT H17 1 C17 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 N30 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 END HET VX6 61 HETNAM VX6 CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1 HETNAM 2 VX6 -YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSU HETNAM 3 VX6 LFANYL]-PHENYL}-AMIDE FORMUL VX6 C23 H28 N8 O1 S1 RESIDUE VXA 8 CONECT P1 4 O1 O2 C1 HP1 CONECT O1 1 P1 CONECT O2 1 P1 CONECT C1 4 P1 H11 H12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT HP1 1 P1 END HET VXA 8 HETNAM VXA METHYLPHOSPHONIC ACID ESTER GROUP FORMUL VXA C1 H4 O2 P1 1- RESIDUE VXO 60 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C6 C10 H4 CONECT C5 3 C2 C12 H5 CONECT C6 3 C4 C13 H6 CONECT C7 3 C11 N26 H7 CONECT C8 3 C3 C11 C12 CONECT C9 3 C10 C14 C15 CONECT C10 3 C4 C9 C21 CONECT C11 3 C7 C8 C20 CONECT C12 3 C5 C8 N26 CONECT C13 3 C6 C14 O31 CONECT C14 3 C9 C13 O32 CONECT C15 3 C9 O28 O29 CONECT C16 3 C20 N27 O30 CONECT C17 4 O31 O32 H171 H172 CONECT C18 4 C24 H181 H182 H183 CONECT C19 4 C24 H191 H192 H193 CONECT C20 4 C11 C16 H201 H202 CONECT C21 4 C10 C25 H211 H212 CONECT C22 4 C24 C25 H221 H222 CONECT C23 4 C25 N27 H231 H232 CONECT C24 4 C18 C19 C22 H24 CONECT C25 4 C21 C22 C23 H25 CONECT N26 3 C7 C12 H26 CONECT N27 3 C16 C23 H27 CONECT O28 1 C15 CONECT O29 2 C15 H29 CONECT O30 1 C16 CONECT O31 2 C13 C17 CONECT O32 2 C14 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H26 1 N26 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H29 1 O29 CONECT H27 1 N27 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H24 1 C24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H25 1 C25 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 END HET VXO 60 HETNAM VXO 5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-me HETNAM 2 VXO thyl-pentyl]-1,3-benzodioxole-4-carboxylic acid FORMUL VXO C25 H28 N2 O5 RESIDUE VXQ 22 CONECT N 3 CB HN HNA CONECT C5 4 CM CE1 H5 H5A CONECT CB 4 N CG HB HBA CONECT OE 2 CM CZ CONECT CG 3 CB CD1 CD2 CONECT CM 4 C5 OE HM HMA CONECT CZ 3 OE CE1 CE2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 C5 CZ CD1 CONECT CE2 3 CZ CD2 HE2 CONECT HN 1 N CONECT HNA 1 N CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HB 1 CB CONECT HBA 1 CB CONECT HM 1 CM CONECT HMA 1 CM CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 END HET VXQ 22 HETNAM VXQ 1-(2,3-dihydro-1-benzofuran-5-yl)methanamine FORMUL VXQ C9 H11 N1 O1 RESIDUE VXR 43 CONECT C1 3 C2 O5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O5 C8 CONECT O5 2 C1 C4 CONECT C6 4 C1 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT C8 3 C4 C9 H8 CONECT C9 3 C8 S10 C13 CONECT S10 2 C9 C11 CONECT C11 3 S10 N12 N14 CONECT N12 2 C11 C13 CONECT C13 3 C9 N12 O28 CONECT N14 3 C11 C15 HN14 CONECT C15 4 N14 C16 C17 H15 CONECT C16 3 C15 C22 C26 CONECT C17 3 C15 N18 N21 CONECT N18 3 C17 N19 HN18 CONECT N19 2 N18 N20 CONECT N20 2 N19 N21 CONECT N21 2 C17 N20 CONECT C22 3 C16 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 F CONECT C25 3 C24 C26 H25 CONECT C26 3 C16 C25 H26 CONECT F 1 C24 CONECT O28 1 C13 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H8 1 C8 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 END HET VXR 43 HETNAM VXR (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPH HETNAM 2 VXR ENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)- HETNAM 3 VXR ONE FORMUL VXR C18 H15 F1 N6 O2 S1 RESIDUE VXU 26 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C1 3 C2 C11 H1 CONECT C4 3 C3 C5 C12 CONECT C11 3 C1 C5 O10 CONECT C5 3 C4 C11 O6 CONECT C8 4 C9 C7 H81C H82C CONECT C9 4 C8 O10 H91C H92C CONECT C7 4 C8 O6 H71C H72C CONECT C12 4 C4 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT O10 2 C11 C9 CONECT O6 2 C5 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H131 1 N13 CONECT H132 1 N13 END HET VXU 26 HETSYN VXU CC00413 HETNAM VXU 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine FORMUL VXU C10 H13 N1 O2 RESIDUE VXX 23 CONECT C1 3 CO1 CO2 CC CONECT CO1 3 C1 CM1 HO1 CONECT CO2 3 C1 CM2 HO2 CONECT CM1 3 CO1 CZ HM1 CONECT CM2 3 CO2 OM CZ CONECT OM 2 CM2 CV CONECT CZ 3 CM1 CM2 O3 CONECT CC 3 C1 O1 O2 CONECT CV 4 OM HVC1 HVC2 HVC3 CONECT O1 1 CC CONECT O2 2 CC C9 CONECT O3 2 CZ H3 CONECT C9 4 O2 H9C1 H9C2 H9C3 CONECT HO1 1 CO1 CONECT HO2 1 CO2 CONECT HM1 1 CM1 CONECT HVC1 1 CV CONECT HVC2 1 CV CONECT HVC3 1 CV CONECT H3 1 O3 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 END HET VXX 23 HETNAM VXX METHYL VANILLATE FORMUL VXX C9 H10 O4 RESIDUE VYD 68 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 N26 CONECT C6 3 C4 C5 CL CONECT C7 3 C9 N26 O29 CONECT C8 3 C14 N28 O30 CONECT C9 4 C7 N27 H5 H6 CONECT C10 4 C14 C15 H7 H8 CONECT C11 4 C14 N25 H9 H10 CONECT C12 4 C15 N25 H11 H12 CONECT C13 4 C16 N26 H13 H14 CONECT C14 4 C8 C10 C11 H15 CONECT C15 4 C10 C12 C21 H16 CONECT C16 4 C13 C17 C18 N27 CONECT C17 4 C16 H17 H18 H19 CONECT C18 4 C16 H20 H21 H22 CONECT C19 4 C24 H23 H24 H25 CONECT C20 4 C24 H26 H27 H28 CONECT C21 4 C15 N27 H29 H30 CONECT C22 4 C23 C24 H31 H32 CONECT C23 4 C22 N28 H33 H34 CONECT C24 4 C19 C20 C22 H35 CONECT N25 3 C11 C12 H36 CONECT N26 3 C5 C7 C13 CONECT N27 3 C9 C16 C21 CONECT N28 3 C8 C23 H39 CONECT O29 1 C7 CONECT O30 1 C8 CONECT CL 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C20 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H29 1 C21 CONECT H30 1 C21 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 C23 CONECT H34 1 C23 CONECT H35 1 C24 CONECT H36 1 N25 CONECT H39 1 N28 END HET VYD 68 HETNAM VYD (3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopipera HETNAM 2 VYD zin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxam HETNAM 3 VYD ide FORMUL VYD C24 H37 Cl1 N4 O2 RESIDUE VYE 65 CONECT C1 4 C2 C6 C23 H1 CONECT C2 4 C1 N3 H2 H3 CONECT N3 3 C2 C4 H4 CONECT C4 4 N3 C5 H6 H7 CONECT C5 4 C4 C6 N7 H8 CONECT C6 4 C1 C5 H9 H10 CONECT N7 3 C5 C8 C12 CONECT C8 4 N7 C9 H12 H13 CONECT C9 3 C8 N10 O13 CONECT N10 3 C9 C11 C16 CONECT C11 4 N10 C12 H14 H15 CONECT C12 4 N7 C11 C14 C15 CONECT O13 1 C9 CONECT C14 4 C12 H16 H17 H18 CONECT C15 4 C12 H19 H20 H21 CONECT C16 3 N10 C17 C21 CONECT C17 3 C16 C18 CL1 CONECT C18 3 C17 C19 H22 CONECT C19 3 C18 C20 H23 CONECT C20 3 C19 C21 H24 CONECT C21 3 C16 C20 H25 CONECT CL1 1 C17 CONECT C23 3 C1 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 H26 CONECT C26 4 N25 C27 H27 H28 CONECT C27 4 C26 C28 H29 H30 CONECT C28 4 C27 C29 C30 H31 CONECT C29 4 C28 H32 H33 H34 CONECT C30 4 C28 H35 H36 H37 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 N3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 N25 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C28 CONECT H32 1 C29 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C30 CONECT H36 1 C30 CONECT H37 1 C30 END HET VYE 65 HETNAM VYE (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperaz HETNAM 2 VYE in-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide FORMUL VYE C23 H35 Cl1 N4 O2 RESIDUE VYF 77 CONECT C1 4 C2 C6 C23 H1 CONECT C2 4 C1 N3 H2 H3 CONECT N3 3 C2 C4 H4 CONECT C4 4 N3 C5 H6 H7 CONECT C5 4 C4 C6 N7 H8 CONECT C6 4 C1 C5 H9 H10 CONECT N7 3 C5 C8 C12 CONECT C8 4 N7 C9 H12 H13 CONECT C9 3 C8 N10 O13 CONECT N10 3 C9 C11 C16 CONECT C11 4 N10 C12 H14 H15 CONECT C12 4 N7 C11 C14 C15 CONECT O13 1 C9 CONECT C14 4 C12 H16 H17 H18 CONECT C15 4 C12 H19 H20 H21 CONECT C16 3 N10 C17 C21 CONECT C17 3 C16 C18 CL1 CONECT C18 3 C17 C19 H22 CONECT C19 3 C18 C20 H23 CONECT C20 3 C19 C21 H24 CONECT C21 3 C16 C20 H25 CONECT CL1 1 C17 CONECT C23 3 C1 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 H26 CONECT C26 4 N25 C27 C28 H27 CONECT C27 4 C26 C32 H28 H29 CONECT C28 4 C26 C29 H30 H31 CONECT C29 4 C28 C30 C31 H32 CONECT C30 4 C29 H33 H34 H35 CONECT C31 4 C29 H36 H37 H38 CONECT C32 4 C27 C33 C34 H39 CONECT C33 4 C32 H40 H41 H42 CONECT C34 4 C32 H43 H44 H45 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 N3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 N25 CONECT H27 1 C26 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C29 CONECT H33 1 C30 CONECT H34 1 C30 CONECT H35 1 C30 CONECT H36 1 C31 CONECT H37 1 C31 CONECT H38 1 C31 CONECT H39 1 C32 CONECT H40 1 C33 CONECT H41 1 C33 CONECT H42 1 C33 CONECT H43 1 C34 CONECT H44 1 C34 CONECT H45 1 C34 END HET VYF 77 HETNAM VYF (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperaz HETNAM 2 VYF in-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carbox HETNAM 3 VYF amide FORMUL VYF C27 H43 Cl1 N4 O2 RESIDUE VYR 75 CONECT C34 3 C35 C33 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 CL S37 CONECT CL 1 C36 CONECT S37 2 C36 C33 CONECT C33 3 C34 S37 C31 CONECT C31 3 C33 C32 O30 CONECT C32 3 C31 C28 H32 CONECT O30 2 C31 N29 CONECT N29 2 O30 C28 CONECT C28 3 C32 N29 C27 CONECT C27 4 C28 C17 H271 H272 CONECT C17 4 C27 C18 N16 H17 CONECT C18 3 C17 O43 N19 CONECT O43 1 C18 CONECT N19 3 C18 C20 C24 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 O25 C23 H22 CONECT O25 2 C22 C26 CONECT C26 4 O25 H261 H262 H263 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 N19 C23 H241 H242 CONECT N16 3 C17 S15 H16 CONECT S15 4 N16 O40 O41 C9 CONECT O40 1 S15 CONECT O41 1 S15 CONECT C9 3 S15 C8 C10 CONECT C8 3 C9 C13 C7 CONECT C13 4 C8 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C7 H12 CONECT C7 3 C8 C12 N3 CONECT N3 3 C7 C2 C4 CONECT C2 4 N3 C1 H21C H22C CONECT C1 4 C2 O6 H11C H12C CONECT O6 2 C1 C5 CONECT C5 4 O6 C4 H51C H52C CONECT C4 3 N3 C5 O39 CONECT O39 1 C4 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H32 1 C32 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H17 1 C17 CONECT H16 1 N16 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H51C 1 C5 CONECT H52C 1 C5 END HET VYR 75 HETNAM VYR N-[(S)-1-[5-(5-Chloro-thiophen-2-yl)-isoxazol-3-ylmethy HETNAM 2 VYR l]-2-(4-methoxy-piperidin-1-yl)-2-oxo-ethyl]-2-ethyl-3- HETNAM 3 VYR (3-oxo-morpholin-4-yl)-benzenesulfonamide FORMUL VYR C28 H33 Cl1 N4 O7 S2 RESIDUE VZ4 53 CONECT CAA 4 CAI HAA HAAA HAAB CONECT CAB 4 CAY HAB HABA HABB CONECT NAC 3 SAZ HNAC HNAA CONECT OAD 1 CAQ CONECT OAE 1 SAZ CONECT OAF 1 SAZ CONECT CAG 3 CAS CAT HAG CONECT CAH 3 CAR CAU HAH CONECT CAI 4 CAA CAR HAI HAIA CONECT CAJ 4 CAL CAQ HAJ HAJA CONECT CAK 4 CAM CAS HAK HAKA CONECT CAL 4 CAJ CAX HAL HALA CONECT CAM 4 CAK CAW HAM HAMA CONECT CAN 4 CAO CAV HAN HANA CONECT CAO 4 CAN CAY HAO HAOA CONECT OAP 2 CAT SAZ CONECT CAQ 3 OAD CAJ CAY CONECT CAR 3 CAH CAI CAT CONECT CAS 3 CAG CAK CAU CONECT CAT 3 CAG OAP CAR CONECT CAU 3 CAH CAS CAV CONECT CAV 4 CAN CAU CAW HAV CONECT CAW 4 CAM CAV CAX HAW CONECT CAX 4 CAL CAW CAY HAX CONECT CAY 4 CAB CAO CAQ CAX CONECT SAZ 4 NAC OAE OAF OAP CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAH 1 CAH CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAV 1 CAV CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAW 1 CAW CONECT HAX 1 CAX END HET VZ4 53 HETNAM VZ4 (9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfam HETNAM 2 VZ4 ate FORMUL VZ4 C20 H27 N1 O4 S1 RESIDUE VZ5 55 CONECT C1 3 C2 C6 H1 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 N1 O1 O2 O3 CONECT C2 3 C1 C3 O3 CONECT O2 1 S1 CONECT C3 3 C2 C4 C19 CONECT O3 2 S1 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 C14 H9 CONECT C10 4 C5 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C9 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 O17 H17 CONECT O17 2 C17 HO17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C3 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT H10 1 C10 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H8A 1 C8 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO17 1 O17 END HET VZ5 55 HETNAM VZ5 (14beta,17alpha)-2-ethyl-17-hydroxyestra-1(10),2,4-trie HETNAM 2 VZ5 n-3-yl sulfamate FORMUL VZ5 C20 H29 N1 O4 S1 RESIDUE VZV 70 CONECT O43 1 C42 CONECT C42 3 O43 N5 C37 CONECT N5 3 C42 C4 C1 CONECT C4 4 N5 C6 C3 H1 CONECT C6 3 C4 O10 N7 CONECT O10 1 C6 CONECT N7 3 C6 C9 C8 CONECT C9 4 N7 H2 H3 H4 CONECT C8 4 N7 H5 H6 H7 CONECT C3 4 C4 C2 H8 H9 CONECT C2 4 C3 C1 H10 H11 CONECT C1 4 N5 C2 H12 H13 CONECT C37 3 C42 C38 S36 CONECT C38 3 C37 C39 N35 CONECT C39 4 C38 C41 C40 H16 CONECT C41 4 C39 H17 H18 H19 CONECT C40 4 C39 H20 H21 H22 CONECT N35 3 C38 C31 C34 CONECT C31 4 N35 C24 C32 H23 CONECT C24 3 C31 C23 C25 CONECT C23 3 C24 C22 H24 CONECT C22 3 C23 C21 H25 CONECT C25 3 C24 C26 H26 CONECT C26 3 C25 C21 H27 CONECT C21 3 C22 C26 CL2 CONECT CL2 1 C21 CONECT S36 2 C37 C34 CONECT C34 3 N35 S36 N33 CONECT N33 2 C34 C32 CONECT C32 4 C31 N33 C44 C15 CONECT C44 4 C32 H28 H29 H30 CONECT C15 3 C32 C16 C14 CONECT C16 3 C15 C11 H31 CONECT C11 3 C16 C12 H32 CONECT C14 3 C15 C13 H33 CONECT C13 3 C14 C12 H34 CONECT C12 3 C11 C13 CL1 CONECT CL1 1 C12 CONECT H1 1 C4 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H16 1 C39 CONECT H17 1 C41 CONECT H18 1 C41 CONECT H19 1 C41 CONECT H20 1 C40 CONECT H21 1 C40 CONECT H22 1 C40 CONECT H23 1 C31 CONECT H24 1 C23 CONECT H25 1 C22 CONECT H26 1 C25 CONECT H27 1 C26 CONECT H28 1 C44 CONECT H29 1 C44 CONECT H30 1 C44 CONECT H31 1 C16 CONECT H32 1 C11 CONECT H33 1 C14 CONECT H34 1 C13 END HET VZV 70 HETNAM VZV 1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan- HETNAM 2 VZV 2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbon HETNAM 3 VZV yl}-N,N-dimethyl-L-prolinamide FORMUL VZV C29 H32 Cl2 N4 O2 S1 RESIDUE VZZ 39 CONECT O3 1 C12 CONECT C12 3 O3 O4 C11 CONECT O4 2 C12 HO4 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 O2 H21 H22 CONECT O2 2 C2 C1 CONECT C1 3 O2 O1 S1 CONECT O1 1 C1 CONECT S1 2 C1 HS1 CONECT HO4 1 O4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HS1 1 S1 END HET VZZ 39 HETNAM VZZ 11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID FORMUL VZZ C12 H22 O4 S1 RESIDUE W 1 END HET W 1 HETNAM W TUNGSTEN ION FORMUL W W1 6+ RESIDUE W01 45 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 CM3 C4 CONECT CM3 4 C3 HM31 HM32 HM33 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C O1B H3C1 H3C2 CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CM2 C3B CONECT CM2 4 C2B HM21 HM22 HM23 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CM6 CONECT CM6 4 C6B HM61 HM62 HM63 CONECT C2A 3 C4B N1A N3A CONECT N1A 2 C2A N5A CONECT N3A 2 C2A N4A CONECT N4A 3 N3A CM4 N5A CONECT CM4 4 N4A HM41 HM42 HM43 CONECT N5A 2 N1A N4A CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 END HET W01 45 HETSYN W01 WIN61209 HETNAM W01 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[ HETNAM 2 W01 2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL FORMUL W01 C17 H21 N5 O2 RESIDUE W02 45 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 CM3 C4 CONECT CM3 4 C3 HM33 HM32 HM31 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C2 H1C1 CONECT C2C 4 C1C C3C H2C2 H2C1 CONECT C3C 4 C2C O1B H3C2 H3C1 CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CM2 C3B CONECT CM2 4 C2B HM23 HM22 HM21 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B N2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CM6 CONECT CM6 4 C6B HM63 HM62 HM61 CONECT N2A 3 C4B N1A N3A CONECT N1A 2 N2A N5A CONECT N3A 2 N2A C4A CONECT C4A 3 N3A CM4 N5A CONECT CM4 4 C4A HM43 HM42 HM41 CONECT N5A 2 N1A C4A CONECT HM33 1 CM3 CONECT HM32 1 CM3 CONECT HM31 1 CM3 CONECT H4 1 C4 CONECT H1C2 1 C1C CONECT H1C1 1 C1C CONECT H2C2 1 C2C CONECT H2C1 1 C2C CONECT H3C2 1 C3C CONECT H3C1 1 C3C CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT HM63 1 CM6 CONECT HM62 1 CM6 CONECT HM61 1 CM6 CONECT HM43 1 CM4 CONECT HM42 1 CM4 CONECT HM41 1 CM4 END HET W02 45 HETSYN W02 WIN68934 HETNAM W02 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[ HETNAM 2 W02 4-METHYL-2H-TETRAZOL-2-YL]-PHENOL FORMUL W02 C17 H21 N5 O2 RESIDUE W03 46 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 CM3 C4 CONECT CM3 4 C3 HM33 HM32 HM31 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C2 H1C1 CONECT C2C 4 C1C C3C H2C2 H2C1 CONECT C3C 4 C2C O1B H3C2 H3C1 CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CM2 C3B CONECT CM2 4 C2B HM23 HM22 HM21 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CM6 CONECT CM6 4 C6B HM63 HM62 HM61 CONECT C2A 3 C4B C1A N3A CONECT C1A 3 C2A O5A H1A CONECT N3A 2 C2A C4A CONECT C4A 3 N3A CM4 O5A CONECT CM4 4 C4A HM43 HM42 HM41 CONECT O5A 2 C1A C4A CONECT HM33 1 CM3 CONECT HM32 1 CM3 CONECT HM31 1 CM3 CONECT H4 1 C4 CONECT H1C2 1 C1C CONECT H1C1 1 C1C CONECT H2C2 1 C2C CONECT H2C1 1 C2C CONECT H3C2 1 C3C CONECT H3C1 1 C3C CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT HM63 1 CM6 CONECT HM62 1 CM6 CONECT HM61 1 CM6 CONECT H1A 1 C1A CONECT HM43 1 CM4 CONECT HM42 1 CM4 CONECT HM41 1 CM4 END HET W03 46 HETSYN W03 WIN65099 HETNAM W03 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[ HETNAM 2 W03 2-METHYL-4-ISOXAZOLYL]-PHENOL FORMUL W03 C19 H22 N2 O3 RESIDUE W05 43 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 N14 H2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C7 H4C1 H4C2 CONECT C7 4 C4 C10 H7C1 H7C2 CONECT C10 3 C7 N11 O15 CONECT N11 3 C10 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 3 C12 O18 N29 CONECT N14 3 C2 H141 H142 CONECT O15 1 C10 CONECT C16 4 C12 S17 H161 H162 CONECT S17 2 C16 HS1 CONECT O18 1 C13 CONECT O19 2 C1 H19 CONECT O20 1 C1 CONECT N29 3 C13 C30 H29 CONECT C30 4 N29 C31 C32 H30 CONECT C31 3 C30 O42 O43 CONECT C32 4 C30 H321 H322 H323 CONECT O42 1 C31 CONECT O43 2 C31 H43 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 O19 CONECT H29 1 N29 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H43 1 O43 CONECT HS1 1 S17 END HET W05 43 HETNAM W05 DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE FORMUL W05 C12 H21 N3 O6 S1 RESIDUE W07 63 CONECT C4 3 C5 C9 O03 CONECT C3 4 C2 O03 H1 H2 CONECT C2 4 C3 C1 O02 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C10 4 C11 C13 C7 C12 CONECT C9 3 C4 C8 H6 CONECT C8 3 C9 C7 H7 CONECT C1 4 C2 O01 H8 H9 CONECT C11 4 C10 H10 H11 H12 CONECT C13 3 C10 C18 C14 CONECT C16 3 C17 C15 O04 CONECT C17 3 C16 C18 H13 CONECT C18 3 C13 C17 H14 CONECT C19 4 C20 O04 H15 H16 CONECT C20 4 C19 C21 O05 H17 CONECT C21 4 C20 C22 C23 C24 CONECT O01 2 C1 H18 CONECT O02 2 C2 H19 CONECT O03 2 C4 C3 CONECT C7 3 C6 C10 C8 CONECT C12 4 C10 H20 H21 H22 CONECT C14 3 C13 C15 H23 CONECT C15 3 C16 C14 H24 CONECT O04 2 C16 C19 CONECT O05 2 C20 H25 CONECT C22 4 C21 H26 H27 H28 CONECT C23 4 C21 H29 H30 H31 CONECT C24 4 C21 H32 H33 H34 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C9 CONECT H7 1 C8 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 O01 CONECT H19 1 O02 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C14 CONECT H24 1 C15 CONECT H25 1 O05 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 C24 CONECT H33 1 C24 CONECT H34 1 C24 END HET W07 63 HETNAM W07 (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy} HETNAM 2 W07 phenyl)propan-2-yl]phenoxy}propane-1,2-diol FORMUL W07 C24 H34 O5 RESIDUE W09 53 CONECT FBN 1 CAY CONECT CAY 4 FBN FBO FBP CAX CONECT FBO 1 CAY CONECT FBP 1 CAY CONECT CAX 4 CAY FBL FBM CAW CONECT FBL 1 CAX CONECT FBM 1 CAX CONECT CAW 4 CAX FBJ FBK CAV CONECT FBJ 1 CAW CONECT FBK 1 CAW CONECT CAV 4 CAW FBH FBI CAU CONECT FBH 1 CAV CONECT FBI 1 CAV CONECT CAU 4 CAV FBF FBG CAT CONECT FBF 1 CAU CONECT FBG 1 CAU CONECT CAT 4 CAU FBD FBE CAS CONECT FBD 1 CAT CONECT FBE 1 CAT CONECT CAS 4 CAT FBB FBC CAR CONECT FBB 1 CAS CONECT FBC 1 CAS CONECT CAR 4 CAS FAZ FBA CAP CONECT FAZ 1 CAR CONECT FBA 1 CAR CONECT CAP 3 CAR OAQ N CONECT OAQ 1 CAP CONECT N 3 CAP CA H1 CONECT CA 4 N C CB H2 CONECT C 3 CA O OXT CONECT O 2 C H3 CONECT OXT 1 C CONECT CB 4 CA CG H4 H5 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 H6 CONECT CZ3 3 CE3 CH2 H7 CONECT CH2 3 CZ3 CZ2 H8 CONECT CZ2 3 CH2 CE2 H9 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 H10 CONECT CD1 3 CG NE1 H11 CONECT H1 1 N CONECT H2 1 CA CONECT H3 1 O CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 CE3 CONECT H7 1 CZ3 CONECT H8 1 CH2 CONECT H9 1 CZ2 CONECT H10 1 NE1 CONECT H11 1 CD1 END HET W09 53 HETNAM W09 N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon HETNAM 2 W09 anoyl)-L-tryptophan FORMUL W09 C20 H11 F17 N2 O3 RESIDUE W0I 42 CONECT CAA 4 CAK H1AA H2AA H3AA CONECT OAB 2 CAQ HOAB CONECT FAC 1 CAR CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CAE CAS HAG CONECT CAH 3 CAF CAS HAH CONECT CAI 3 CAQ CAT HAI CONECT CAJ 3 CAR CAU HAJ CONECT CAK 4 CAA CAL H1AK H2AK CONECT CAL 4 CAK CAM H1AL H2AL CONECT CAM 4 CAL CAN H1AM H2AM CONECT CAN 4 CAM CAO H1AN H2AN CONECT CAO 4 CAN CAT H1AO H2AO CONECT OAP 2 CAS CAU CONECT CAQ 3 OAB CAI CAU CONECT CAR 3 FAC CAJ CAT CONECT CAS 3 CAG CAH OAP CONECT CAT 3 CAI CAO CAR CONECT CAU 3 CAJ OAP CAQ CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H3AA 1 CAA CONECT HOAB 1 OAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT H1AK 1 CAK CONECT H2AK 1 CAK CONECT H1AL 1 CAL CONECT H2AL 1 CAL CONECT H1AM 1 CAM CONECT H2AM 1 CAM CONECT H1AN 1 CAN CONECT H2AN 1 CAN CONECT H1AO 1 CAO CONECT H2AO 1 CAO END HET W0I 42 HETNAM W0I 4-fluoro-5-hexyl-2-phenoxyphenol FORMUL W0I C18 H21 F1 O2 RESIDUE W11 45 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 CM3 C4 CONECT CM3 4 C3 HM31 HM32 HM33 CONECT C4 3 C3 C5 H41 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C O1B H3C1 H3C2 CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CM2 C3B CONECT CM2 4 C2B HM21 HM22 HM23 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CM6 CONECT CM6 4 C6B HM61 HM62 HM63 CONECT C2A 3 C4B N1A N3A CONECT N1A 2 C2A O1A CONECT N3A 2 C2A C3A CONECT C3A 3 N3A CM4 O1A CONECT CM4 4 C3A F1 F2 F3 CONECT O1A 2 N1A C3A CONECT F1 1 CM4 CONECT F2 1 CM4 CONECT F3 1 CM4 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 CONECT H41 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 END HET W11 45 HETSYN W11 WIN63843 HETNAM W11 3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]- HETNAM 2 W11 PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE FORMUL W11 C18 H18 F3 N3 O3 RESIDUE W12 75 CONECT C4 3 C5 O03 C9 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H3 CONECT C10 4 C7 C13 C11 C12 CONECT C13 3 C10 C18 C14 CONECT C15 3 C14 C16 H4 CONECT C11 4 C10 C25 H5 H6 CONECT C20 4 C21 C19 O05 H7 CONECT C21 4 C20 C22 C24 C23 CONECT C22 4 C21 H8 H9 H10 CONECT C24 4 C21 H11 H12 H13 CONECT C26 4 C28 C12 H14 H15 CONECT C28 4 C26 H16 H17 H18 CONECT O01 2 C1 H19 CONECT C1 4 O01 C2 H20 H21 CONECT C2 4 C1 O02 C3 H22 CONECT O02 2 C2 H23 CONECT C3 4 C2 O03 H24 H25 CONECT O03 2 C4 C3 CONECT C9 3 C4 C8 H26 CONECT C25 4 C11 C27 H27 H28 CONECT C27 4 C25 H29 H30 H31 CONECT C12 4 C10 C26 H32 H33 CONECT C18 3 C13 C17 H34 CONECT C17 3 C18 C16 H35 CONECT C14 3 C13 C15 H36 CONECT C16 3 C15 C17 O04 CONECT O04 2 C16 C19 CONECT C19 4 C20 O04 H37 H38 CONECT O05 2 C20 H39 CONECT C23 4 C21 H40 H41 H42 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C15 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C20 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 O01 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C2 CONECT H23 1 O02 CONECT H24 1 C3 CONECT H25 1 C3 CONECT H26 1 C9 CONECT H27 1 C25 CONECT H28 1 C25 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C27 CONECT H32 1 C12 CONECT H33 1 C12 CONECT H34 1 C18 CONECT H35 1 C17 CONECT H36 1 C14 CONECT H37 1 C19 CONECT H38 1 C19 CONECT H39 1 O05 CONECT H40 1 C23 CONECT H41 1 C23 CONECT H42 1 C23 END HET W12 75 HETNAM W12 (2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy} HETNAM 2 W12 phenyl)heptan-4-yl]phenoxy}propane-1,2-diol FORMUL W12 C28 H42 O5 RESIDUE W13 53 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C13 N6 CONECT C11 4 C12 O10 H2 H3 CONECT C7 4 C8 C12 N6 H4 CONECT C8 4 C7 C9 H5 H6 CONECT C9 4 C8 O10 H7 H8 CONECT C12 4 C11 C7 H9 H10 CONECT C13 3 C5 CL14 C15 CONECT C3 3 C4 C2 H11 CONECT CL1 1 C2 CONECT C2 3 C3 CL1 C15 CONECT N6 3 C5 C7 H12 CONECT O10 2 C11 C9 CONECT CL14 1 C13 CONECT C15 3 C13 C2 C16 CONECT C16 4 C15 C17 C30 H13 CONECT C17 4 C16 C18 H14 H15 CONECT C18 3 C17 C19 O31 CONECT C19 3 C18 S20 C28 CONECT S20 2 C19 C21 CONECT C21 3 S20 C22 C27 CONECT C22 3 C21 CL23 C24 CONECT CL23 1 C22 CONECT C24 3 C22 C25 H16 CONECT C25 3 C24 C26 H17 CONECT C26 3 C25 C27 H18 CONECT C27 3 C21 C26 H19 CONECT C28 3 C19 O29 C30 CONECT O29 2 C28 H20 CONECT C30 4 C16 C28 H21 H22 CONECT O31 1 C18 CONECT H1 1 C4 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C3 CONECT H12 1 N6 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C27 CONECT H20 1 O29 CONECT H21 1 C30 CONECT H22 1 C30 END HET W13 53 HETNAM W13 (5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(te HETNAM 2 W13 trahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2 HETNAM 3 W13 -en-1-one FORMUL W13 C23 H22 Cl3 N1 O3 S1 RESIDUE W14 27 CONECT OAA 1 CAL CONECT OAB 2 CAM HOAB CONECT FAC 1 CAQ CONECT FAD 1 CAQ CONECT FAE 1 CAQ CONECT CAF 3 CAG CAM HAF CONECT CAG 3 CAF CAN HAG CONECT CAH 3 CAM CAO HAH CONECT CAI 4 CAJ CAN HAI HAIA CONECT CAJ 4 CAI NAP HAJ HAJA CONECT CAK 4 CAO NAP HAK HAKA CONECT CAL 3 OAA NAP CAQ CONECT CAM 3 OAB CAF CAH CONECT CAN 3 CAG CAI CAO CONECT CAO 3 CAH CAK CAN CONECT NAP 3 CAJ CAK CAL CONECT CAQ 4 FAC FAD FAE CAL CONECT HOAB 1 OAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET W14 27 HETNAM W14 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-ol FORMUL W14 C11 H10 F3 N1 O2 RESIDUE W16 15 CONECT CLA 1 CAC CONECT CAC 4 CLA CAD HAC1 HAC2 CONECT CAD 4 CAC CAI HAD1 HAD2 CONECT CAI 3 CAD SAG NAF CONECT SAG 2 CAI CAH CONECT NAF 2 CAI NAE CONECT NAE 2 NAF CAH CONECT CAH 3 SAG NAE NAA CONECT NAA 3 CAH HAA1 HAA2 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET W16 15 HETNAM W16 5-(2-CHLOROETHYL)-1,3,4-THIADIAZOL-2-AMINE FORMUL W16 C4 H6 Cl1 N3 S1 RESIDUE W19 57 CONECT C1 3 C3 C5 H1 CONECT C2 3 C4 C12 H2 CONECT C3 3 C1 C13 H3 CONECT C4 3 C2 C14 H4 CONECT C5 3 C1 C15 H5 CONECT C6 3 C8 C10 H6 CONECT C7 3 C12 C16 H7 CONECT C8 3 C6 S34 H8 CONECT C9 3 N26 N27 H9 CONECT C10 3 C6 C13 C15 CONECT C11 3 C17 C18 C19 CONECT C12 3 C2 C7 N29 CONECT C13 3 C3 C10 O33 CONECT C14 3 C4 C16 O33 CONECT C15 3 C5 C10 S34 CONECT C16 3 C7 C14 CL1 CONECT C17 3 C11 N26 N28 CONECT C18 3 C11 N27 N29 CONECT C19 3 C11 C20 H10 CONECT C20 3 C19 C21 C22 CONECT C21 3 C20 N30 O31 CONECT C22 4 C20 C23 H11 H12 CONECT C23 4 C22 N28 H13 H14 CONECT C24 4 C25 N30 H15 H16 CONECT C25 4 C24 O32 H17 H18 CONECT N26 2 C9 C17 CONECT N27 2 C9 C18 CONECT N28 3 C17 C23 H19 CONECT N29 3 C12 C18 H20 CONECT N30 3 C21 C24 H21 CONECT O31 1 C21 CONECT O32 2 C25 H22 CONECT O33 2 C13 C14 CONECT S34 2 C8 C15 CONECT CL1 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C19 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 N28 CONECT H20 1 N29 CONECT H21 1 N30 CONECT H22 1 O32 END HET W19 57 HETNAM W19 4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N HETNAM 2 W19 -(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine HETNAM 3 W19 -6-carboxamide FORMUL W19 C25 H22 Cl1 N5 O3 S1 RESIDUE W1G 31 CONECT CAG 3 CAE CAP HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAF CAP HAH CONECT CAP 3 CAG CAH OAM CONECT OAM 2 CAP CAQ CONECT CAQ 3 OAM CAJ CAN CONECT CAJ 3 CAQ CAI HAJ CONECT CAI 3 CAJ CAO HAI CONECT CAO 3 CAI CAL CAK CONECT CAL 4 CAO CAC HAL1 HAL2 CONECT CAC 3 CAL CAA HAC CONECT CAA 3 CAC HAA1 HAA2 CONECT CAK 3 CAO CAN HAK CONECT CAN 3 CAQ CAK OAB CONECT OAB 2 CAN HAB CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK 1 CAK CONECT HAC 1 CAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAB 1 OAB END HET W1G 31 HETNAM W1G 2-PHENOXY-5-(2-PROPENYL)PHENOL FORMUL W1G C15 H14 O2 RESIDUE W22 31 CONECT O1 1 C9 CONECT C9 3 O1 C10 N1 CONECT C10 4 C9 C11 N2 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O3 O2 CONECT O3 2 C12 H3 CONECT O2 1 C12 CONECT N1 3 C9 C8 C7 CONECT C8 4 N1 H81C H82C H83C CONECT C7 4 N1 C4 H71C H72C CONECT C4 3 C7 C5 C3 CONECT C5 3 C4 N2 C6 CONECT N2 3 C10 C5 H2 CONECT C3 3 C4 C2 HA CONECT C2 3 C3 C1 HB CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 H6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H2 1 N2 CONECT H3 1 O3 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT HA 1 C3 CONECT H6 1 C6 CONECT HB 1 C2 CONECT H1 1 C1 END HET W22 31 HETNAM W22 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodia HETNAM 2 W22 zepin-2-yl]acetic acid FORMUL W22 C12 H14 N2 O3 RESIDUE W23 28 CONECT CAA 3 CAB CAC CAD CONECT CAB 3 CAA CAE CAF CONECT CAC 3 CAA CAH HAC CONECT CAD 4 CAA CAI HAD HADA CONECT CAE 3 CAB CAG HAE CONECT CAF 4 CAB NAN HAF HAFA CONECT CAG 3 CAE CAH HAG CONECT CAH 3 CAC CAG OAO CONECT CAI 4 CAD NAN HAI HAIA CONECT CAJ 4 FAK FAL FAM SAR CONECT FAK 1 CAJ CONECT FAL 1 CAJ CONECT FAM 1 CAJ CONECT NAN 3 CAF CAI SAR CONECT OAO 2 CAH HOAO CONECT OAP 1 SAR CONECT OAQ 1 SAR CONECT SAR 4 CAJ NAN OAP OAQ CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HOAO 1 OAO END HET W23 28 HETNAM W23 2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquin HETNAM 2 W23 olin-6-ol FORMUL W23 C10 H10 F3 N1 O3 S1 RESIDUE W29 27 CONECT O2 2 C10 HO2 CONECT C10 3 O2 C05 C06 CONECT C05 3 C10 O1 C03 CONECT O1 2 C05 HO1 CONECT C03 3 C05 C01 H03 CONECT C06 3 C10 C04 H06 CONECT C04 3 C06 C01 H04 CONECT C01 3 C03 C04 C02 CONECT C02 3 C01 S C08 CONECT S 2 C02 C07 CONECT C07 3 S C09 H07 CONECT C09 3 C07 C08 H09 CONECT C08 3 C02 C09 C11 CONECT C11 4 C08 C12 H11 H11A CONECT C12 4 C11 H12 H12A H12B CONECT HO2 1 O2 CONECT HO1 1 O1 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET W29 27 HETNAM W29 4-(3-ethylthiophen-2-yl)benzene-1,2-diol FORMUL W29 C12 H12 O2 S1 RESIDUE W2C 52 CONECT C27 2 C24 N28 CONECT C9 3 C8 N10 H9 CONECT C23 3 C22 C24 H23 CONECT C25 3 C26 C24 H25 CONECT C22 3 C23 C21 H22 CONECT C26 3 C25 C21 H26 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C1 3 C2 C6 H1 CONECT C5 3 C4 C6 H5 CONECT C24 3 C27 C23 C25 CONECT C21 3 C22 C26 C3 CONECT C3 3 C2 C4 C21 CONECT C6 3 C1 C5 C7 CONECT C12 3 C14 N11 O13 CONECT C17 4 C18 C16 H171 H172 CONECT C15 4 C14 C16 H151 H152 CONECT C18 4 C17 N19 H181 H182 CONECT C14 4 C12 C15 N19 H14 CONECT C16 4 C17 C15 O20 H16 CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C9 C7 N11 H8 CONECT N28 1 C27 CONECT N10 2 C9 H10 CONECT N19 3 C18 C14 H19 CONECT N11 3 C12 C8 H11 CONECT O13 1 C12 CONECT O20 2 C16 H20 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H14 1 C14 CONECT H11 1 N11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H16 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H19 1 N19 CONECT H20 1 O20 END HET W2C 52 HETNAM W2C (2S,4S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)pheny HETNAM 2 W2C l]propan-2-yl]-4-oxidanyl-piperidine-2-carboxamide FORMUL W2C C22 H24 N4 O2 RESIDUE W2D 42 CONECT C21 3 C22 C20 H21 CONECT C22 3 C21 O23 C26 CONECT O23 2 C22 C24 CONECT C24 4 O23 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 3 C22 O25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C20 H28 CONECT C20 3 C21 C28 C19 CONECT C19 4 C20 C9 H191 H192 CONECT C9 3 C19 N8 N10 CONECT N8 2 C9 C7 CONECT C7 3 N8 C6 C16 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 S2 C18 CONECT S2 4 C5 O3 O1 N4 CONECT O3 1 S2 CONECT O1 1 S2 CONECT N4 3 S2 H41N H42N CONECT C18 3 C5 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C7 C17 C15 CONECT C15 3 C16 N14 N10 CONECT N14 2 C15 C12 CONECT N10 3 C9 C15 N11 CONECT N11 2 N10 C12 CONECT C12 3 N14 N11 N13 CONECT N13 3 C12 H131 H132 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT H17 1 C17 CONECT H131 1 N13 CONECT H132 1 N13 END HET W2D 42 HETNAM W2D 2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1 HETNAM 2 W2D ,5-c]quinazoline-8-sulfonamide FORMUL W2D C17 H14 N6 O4 S1 RESIDUE W2E 33 CONECT CAA 4 OAB HAA1 HAA2 HAA3 CONECT OAB 2 CAA CAC CONECT CAC 3 OAB OAD CAE CONECT OAD 1 CAC CONECT CAE 3 CAC CAJ CAF CONECT CAJ 3 CAE CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAI CAG CAK CONECT CAK 3 CAH N1 N CONECT CAT 3 CAS CAO N CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAQ 3 CAR CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAT CAP CAM CONECT CAM 3 CAO N1 OAN CONECT N1 3 CAK CAM H1 CONECT OAN 1 CAM CONECT N 2 CAK CAT CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT H1 1 N1 CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAP 1 CAP END HET W2E 33 HETNAM W2E METHYL 4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)BENZOATE FORMUL W2E C16 H12 N2 O3 RESIDUE W2K 52 CONECT O1 1 C5 CONECT C5 3 O1 C4 N1 CONECT C4 3 C5 C3 C16 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C16 3 C4 C17 H16 CONECT C17 3 C16 C1 H17 CONECT C1 3 C2 C17 N CONECT N 3 C1 C18 C CONECT C18 4 N C19 H181 H182 CONECT C19 4 C18 N4 H191 H192 CONECT N4 3 C19 C21 C20 CONECT C21 4 N4 H211 H212 H213 CONECT C20 4 N4 C H201 H202 CONECT C 4 N C20 HC1 HC2 CONECT N1 3 C5 C6 HN1 CONECT C6 3 N1 C10 C7 CONECT C10 3 C6 O N2 CONECT O 1 C10 CONECT N2 3 C10 C9 HN2 CONECT C9 3 N2 C8 H9 CONECT C8 3 C9 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C11 3 C8 C15 C12 CONECT C15 3 C11 C14 H15 CONECT C14 3 C15 N3 H14 CONECT N3 2 C14 C13 CONECT C13 3 N3 C12 H13 CONECT C12 3 C11 C13 H12 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HC1 1 C CONECT HC2 1 C CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN2 1 N2 CONECT HN1 1 N1 END HET W2K 52 HETNAM W2K 4-(4-Methylpiperazin-1-yl)-N-(2-oxo-5-(pyridin-4-yl)-1, HETNAM 2 W2K 2-dihydropyridin-3-yl)benzamide FORMUL W2K C22 H23 N5 O2 RESIDUE W2P 67 CONECT C1 3 C2 C6 N34 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 CL9 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT O7 2 C4 C8 CONECT C8 3 O7 C10 C14 CONECT CL9 1 C3 CONECT C10 3 C8 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 C15 CONECT C14 3 C8 C13 H7 CONECT C15 4 C13 F16 F17 F18 CONECT F16 1 C15 CONECT F17 1 C15 CONECT F18 1 C15 CONECT N19 2 C20 C23 CONECT C20 3 N19 N21 H8 CONECT N21 2 C20 C22 CONECT C22 3 N21 C24 N34 CONECT C23 3 N19 C24 C27 CONECT C24 3 C22 C23 N25 CONECT N25 3 C24 C26 C28 CONECT C26 3 N25 C27 H9 CONECT C27 3 C23 C26 H10 CONECT C28 4 N25 C29 H11 H12 CONECT C29 4 C28 N30 H13 H14 CONECT N30 3 C29 C31 H15 CONECT C31 3 N30 C32 O33 CONECT C32 4 C31 C35 H16 H17 CONECT O33 1 C31 CONECT N34 3 C1 C22 H18 CONECT C35 4 C32 C36 H19 H20 CONECT C36 4 C35 N37 H21 H22 CONECT N37 3 C36 C38 C39 CONECT C38 4 N37 H24 H25 H26 CONECT C39 4 N37 H27 H28 H29 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C20 CONECT H9 1 C26 CONECT H10 1 C27 CONECT H11 1 C28 CONECT H12 1 C28 CONECT H13 1 C29 CONECT H14 1 C29 CONECT H15 1 N30 CONECT H16 1 C32 CONECT H17 1 C32 CONECT H18 1 N34 CONECT H19 1 C35 CONECT H20 1 C35 CONECT H21 1 C36 CONECT H22 1 C36 CONECT H24 1 C38 CONECT H25 1 C38 CONECT H26 1 C38 CONECT H27 1 C39 CONECT H28 1 C39 CONECT H29 1 C39 END HET W2P 67 HETNAM W2P N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl HETNAM 2 W2P }amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimet HETNAM 3 W2P hylamino)butanamide FORMUL W2P C27 H28 Cl1 F3 N6 O2 RESIDUE W2R 73 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C13 H2 CONECT C3 3 C5 C14 H3 CONECT C4 3 C1 C15 H4 CONECT C5 3 C3 C16 H5 CONECT C6 3 C9 C11 H6 CONECT C7 3 C13 C15 H7 CONECT C8 3 C14 C17 H8 CONECT C9 3 C6 N32 H9 CONECT C10 3 N30 N31 H10 CONECT C11 3 C6 C12 N30 CONECT C12 3 C11 C18 N32 CONECT C13 3 C2 C7 N34 CONECT C14 3 C3 C8 N33 CONECT C15 3 C4 C7 O38 CONECT C16 3 C5 C17 O38 CONECT C17 3 C8 C16 CL1 CONECT C18 3 C12 N31 N33 CONECT C19 3 N34 N35 O36 CONECT C20 4 C21 C22 H11 H12 CONECT C21 4 C20 C23 H13 H14 CONECT C22 4 C20 C24 H15 H16 CONECT C23 4 C21 C25 H17 H18 CONECT C24 4 C22 C25 H19 H20 CONECT C25 4 C23 C24 N35 H21 CONECT C26 4 C27 N32 H22 H23 CONECT C27 4 C26 O39 H24 H25 CONECT C28 4 C29 O37 H26 H27 CONECT C29 4 C28 O39 H28 H29 CONECT N30 2 C10 C11 CONECT N31 2 C10 C18 CONECT N32 3 C9 C12 C26 CONECT N33 3 C14 C18 H30 CONECT N34 3 C13 C19 H31 CONECT N35 3 C19 C25 H32 CONECT O36 1 C19 CONECT O37 2 C28 H33 CONECT O38 2 C15 C16 CONECT O39 2 C27 C29 CONECT CL1 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H26 1 C28 CONECT H27 1 C28 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 N33 CONECT H31 1 N34 CONECT H32 1 N35 CONECT H33 1 O37 END HET W2R 73 HETNAM W2R 1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrr HETNAM 2 W2R olo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cycloh HETNAM 3 W2R exylurea FORMUL W2R C29 H33 Cl1 N6 O4 RESIDUE W2X 50 CONECT O43 2 C31 H43 CONECT C31 3 O43 O42 C30 CONECT O42 1 C31 CONECT C30 4 C31 O29 C32 H30 CONECT O29 2 C30 C13 CONECT C13 3 O29 O18 C12 CONECT O18 1 C13 CONECT C12 4 C13 C16 N11 H12 CONECT C16 3 C12 S17 C25 CONECT S17 2 C16 HS CONECT C25 3 C16 H251 H252 CONECT N11 3 C12 C10 H11 CONECT C10 3 N11 O15 C7 CONECT O15 1 C10 CONECT C7 4 C10 C4 H7C1 H7C2 CONECT C4 4 C7 C3 H4C1 H4C2 CONECT C3 4 C4 C2 H3C1 H3C2 CONECT C2 4 C3 N14 C1 H2 CONECT N14 3 C2 H141 H142 CONECT C1 3 C2 O20 O19 CONECT O20 1 C1 CONECT O19 2 C1 H19 CONECT C32 4 C30 C37 C33 H32 CONECT C37 4 C32 O31 H371 H372 CONECT C33 4 C32 H331 H332 H333 CONECT O31 2 C37 H31 CONECT H43 1 O43 CONECT H30 1 C30 CONECT H12 1 C12 CONECT HS 1 S17 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H11 1 N11 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H2 1 C2 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H19 1 O19 CONECT H32 1 C32 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H31 1 O31 END HET W2X 50 HETNAM W2X N~6~-[(1R)-1-({[(1R,2R)-1-CARBOXY-3-HYDROXY-2-METHYLPRO HETNAM 2 W2X PYL]OXY}CARBONYL)-2-MERCAPTOPROP-2-EN-1-YL]-6-OXO-L-LYS HETNAM 3 W2X INE FORMUL W2X C15 H24 N2 O8 S1 RESIDUE W31 59 CONECT C14 3 C13 C15 H1 CONECT C5 3 C6 S4 C22 CONECT C6 3 C5 C7 H2 CONECT C11 4 C12 C13 O10 H3 CONECT C7 3 C6 C8 C20 CONECT C8 4 C7 C9 H4 H5 CONECT C9 3 C8 O10 O19 CONECT C12 4 C11 H6 H7 H8 CONECT C13 3 C14 C11 C18 CONECT C3 3 C2 S4 C24 CONECT O1 1 C2 CONECT C2 3 C3 O1 C28 CONECT S4 2 C5 C3 CONECT O10 2 C11 C9 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 H10 CONECT C17 3 C16 C18 H11 CONECT C18 3 C13 C17 H12 CONECT O19 1 C9 CONECT C20 3 C7 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C5 C21 CL23 CONECT CL23 1 C22 CONECT C24 3 C3 O25 C26 CONECT O25 2 C24 H15 CONECT C26 4 C24 C27 H16 H17 CONECT C27 4 C26 C28 C29 H18 CONECT C28 4 C2 C27 H19 H20 CONECT C29 3 C27 C30 C35 CONECT C30 3 C29 CL31 C32 CONECT CL31 1 C30 CONECT C32 3 C30 C33 H21 CONECT C33 3 C32 C34 H22 CONECT C34 3 C33 C35 H23 CONECT C35 3 C29 C34 CL36 CONECT CL36 1 C35 CONECT H1 1 C14 CONECT H2 1 C6 CONECT H3 1 C11 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 O25 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C32 CONECT H22 1 C33 CONECT H23 1 C34 END HET W31 59 HETNAM W31 (1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichloroph HETNAM 2 W31 enyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl HETNAM 3 W31 )acetate FORMUL W31 C28 H23 Cl3 O4 S1 RESIDUE W32 62 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C10 H2 CONECT C3 3 C5 C11 H3 CONECT C4 3 C1 C12 H4 CONECT C5 3 C3 C13 H5 CONECT C6 3 C10 C12 H6 CONECT C7 3 C11 C14 H7 CONECT C8 3 N26 N27 H8 CONECT C9 3 C15 C16 C17 CONECT C10 3 C2 C6 C25 CONECT C11 3 C3 C7 N29 CONECT C12 3 C4 C6 O34 CONECT C13 3 C5 C14 O34 CONECT C14 3 C7 C13 CL1 CONECT C15 3 C9 N26 N28 CONECT C16 3 C9 N27 N29 CONECT C17 3 C9 C18 H9 CONECT C18 3 C17 C19 C20 CONECT C19 3 C18 N30 O31 CONECT C20 4 C18 C21 H10 H11 CONECT C21 4 C20 N28 H12 H13 CONECT C22 4 S38 H14 H15 H16 CONECT C23 4 C24 N30 H17 H18 CONECT C24 4 C23 S38 H19 H20 CONECT C25 4 C10 F35 F36 F37 CONECT N26 2 C8 C15 CONECT N27 2 C8 C16 CONECT N28 3 C15 C21 H21 CONECT N29 3 C11 C16 H22 CONECT N30 3 C19 C23 H23 CONECT O31 1 C19 CONECT O32 1 S38 CONECT O33 1 S38 CONECT O34 2 C12 C13 CONECT F35 1 C25 CONECT F36 1 C25 CONECT F37 1 C25 CONECT S38 4 C22 C24 O32 O33 CONECT CL1 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C17 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 N28 CONECT H22 1 N29 CONECT H23 1 N30 END HET W32 62 HETNAM W32 4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino HETNAM 2 W32 )-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4 HETNAM 3 W32 ,5-b]azepine-6-carboxamide FORMUL W32 C25 H23 Cl1 F3 N5 O4 S1 RESIDUE W33 45 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C O1B H5C1 H5C2 CONECT O1B 2 C5C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL1 CONECT CL1 1 C6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W33 45 HETSYN W33 COMPOUND VII HETNAM W33 5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL HETNAM 2 W33 )-3-METHYL ISOXAZOLE FORMUL W33 C18 H21 Cl1 N2 O3 RESIDUE W35 45 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C O1B H5C1 H5C2 CONECT O1B 2 C5C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W35 45 HETSYN W35 WIN VI; WIN 52035 HETNAM W35 5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL HETNAM 2 W35 ISOXAZOLE FORMUL W35 C18 H22 N2 O3 RESIDUE W37 58 CONECT C3A 3 C2A H3A1 H3A2 CONECT C2A 3 C3A C1A H2A CONECT C1A 4 C2A N1 H1A1 H1A2 CONECT N1 3 C1A C1B C1E CONECT C1B 4 N1 C2B H1B1 H1B2 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B H3B1 H3B2 CONECT C4B 4 C3B C5B H4B1 H4B2 CONECT C5B 4 C4B C6B H5B1 H5B2 CONECT C6B 4 C5B O H6B1 H6B2 CONECT O 2 C6B C6C CONECT C3C 3 C4C N2C H30 CONECT C6C 3 O C7C C5C CONECT C4C 3 C3C C4P H40 CONECT C7C 3 C6C C8C H7C CONECT C8C 3 C7C C8P H7P CONECT N2C 2 C3C C1C CONECT C1C 3 N2C C8P C1D CONECT C8P 3 C8C C1C C4P CONECT C4P 3 C4C C8P C5C CONECT C5C 3 C6C C4P H5C CONECT C1D 3 C1C C2D C6D CONECT C2D 3 C1D C3D H6D CONECT C3D 3 C2D C4D H5D CONECT C4D 3 C3D C5D BR29 CONECT C5D 3 C4D C6D H3D CONECT C6D 3 C1D C5D H2D CONECT BR29 1 C4D CONECT C1E 4 N1 H1F1 H1F2 H1F3 CONECT H3A1 1 C3A CONECT H3A2 1 C3A CONECT H2A 1 C2A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H30 1 C3C CONECT H40 1 C4C CONECT H7C 1 C7C CONECT H7P 1 C8C CONECT H5C 1 C5C CONECT H6D 1 C2D CONECT H5D 1 C3D CONECT H3D 1 C5D CONECT H2D 1 C6D CONECT H1F1 1 C1E CONECT H1F2 1 C1E CONECT H1F3 1 C1E END HET W37 58 HETNAM W37 N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL]OXY}HEXYL)-N-M HETNAM 2 W37 ETHYLPROP-2-EN-1-AMINE FORMUL W37 C25 H29 Br1 N2 O1 RESIDUE W42 57 CONECT O1D 2 C2D HOD1 CONECT C2D 4 O1D C3D H2D1 H2D2 CONECT C3D 4 C2D O4D H3D1 H3D2 CONECT O4D 2 C3D C5D CONECT C5D 4 O4D O6D H5D1 H5D2 CONECT O6D 2 C5D C31 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 O6D C3 H311 H312 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C O1B H5C1 H5C2 CONECT O1B 2 C5C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B CL2 CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL1 CONECT CL1 1 C6B CONECT CL2 1 C2B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT HOD1 1 O1D CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H5D1 1 C5D CONECT H5D2 1 C5D CONECT H311 1 C31 CONECT H312 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W42 57 HETSYN W42 COMPOUND WIN VIII HETNAM W42 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PE HETNAM 2 W42 NTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE FORMUL W42 C21 H26 Cl2 N2 O6 RESIDUE W43 54 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C5C C7C H6C1 H6C2 CONECT C7C 4 C6C O1B H7C1 H7C2 CONECT O1B 2 C7C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL1 CONECT CL1 1 C6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A CM1 C5A H4A CONECT CM1 4 C4A HM11 HM12 HM13 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H4A 1 C4A CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W43 54 HETSYN W43 COMPOUND II(R/S) HETNAM W43 5-(7-(6-CHLORO-4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)H HETNAM 2 W43 EPTYL)-3-METHYL ISOXAZOLE FORMUL W43 C21 H27 Cl1 N2 O3 RESIDUE W4N 39 CONECT CAK 3 CAI CAQ HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAL HAJ CONECT CAL 3 CAJ CAQ HAL CONECT CAQ 3 CAK CAL CAM CONECT CAM 4 CAQ CAR HAM1 HAM2 CONECT CAR 4 CAM OAC CAP HAR CONECT OAC 2 CAR HAC CONECT CAP 3 CAR CAG CAT CONECT CAG 3 CAP CAU HAG CONECT CAU 4 CAG CAO OAF CAN CONECT CAO 3 CAU OAB OAA CONECT OAB 2 CAO HAB CONECT OAA 1 CAO CONECT OAF 2 CAU HAF CONECT CAN 4 CAU CAS HAN1 HAN2 CONECT CAS 4 CAN OAD CAT HAS CONECT OAD 2 CAS HAD CONECT CAT 4 CAP CAS OAE HAT CONECT OAE 2 CAT HAE CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAR 1 CAR CONECT HAC 1 OAC CONECT HAG 1 CAG CONECT HAT 1 CAT CONECT HAF 1 OAF CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAB 1 OAB CONECT HAS 1 CAS CONECT HAD 1 OAD CONECT HAE 1 OAE END HET W4N 39 HETNAM W4N (1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenyl] HETNAM 2 W4N ethylcyclohex-2-ene-1-carboxylic acid FORMUL W4N C15 H18 O6 RESIDUE W54 45 CONECT C31 4 C3 H311 H312 H313 CONECT C3 3 C31 C4 N2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O1 C1C CONECT O1 2 C5 N2 CONECT N2 2 C3 O1 CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C O1B H5C1 H5C2 CONECT O1B 2 C5C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CL1 C3B CONECT CL1 1 C2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL2 CONECT CL2 1 C6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W54 45 HETSYN W54 WIN54954 HETNAM W54 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PEN HETNAM 2 W54 TYL)-3-METHYL ISOXAZOLE FORMUL W54 C18 H20 Cl2 N2 O3 RESIDUE W56 48 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C O1B H5C1 H5C2 CONECT O1B 2 C5C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A CM1 C5A H4A CONECT CM1 4 C4A HM11 HM12 HM13 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A 1 C4A CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W56 48 HETSYN W56 COMPOUND V(S) HETNAM W56 5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3- HETNAM 2 W56 METHYL ISOXAZOLE FORMUL W56 C19 H24 N2 O3 RESIDUE W59 57 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C5C C7C H6C1 H6C2 CONECT C7C 4 C6C O1B H7C1 H7C2 CONECT O1B 2 C7C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A CM1 C5A H4A CONECT CM1 4 C4A CM2 HM11 HM12 CONECT CM2 4 CM1 HM21 HM22 HM23 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A 1 C4A CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W59 57 HETSYN W59 COMPOUND III(S) HETNAM W59 5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METH HETNAM 2 W59 YL ISOXAZOLE FORMUL W59 C22 H30 N2 O3 RESIDUE W61 58 CONECT C1 3 C2 C6 N20 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 C11 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 C3 F52 F53 F54 CONECT N20 3 C1 C21 C32 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 C24 C26 CONECT C24 4 N23 C32 H24 H24A CONECT C26 4 N23 C27 C30 H26 CONECT C27 4 C26 N28 H27 H27A CONECT N28 3 C27 C29 HN28 CONECT C29 4 N28 C30 C33 H29 CONECT C30 4 C26 C29 H30 H30A CONECT C32 4 N20 C24 H32 H32A CONECT C33 3 C29 N46 O57 CONECT N46 3 C33 C47 C50 CONECT C47 4 N46 S48 H47 H47A CONECT S48 2 C47 C49 CONECT C49 4 S48 C50 H49 H49A CONECT C50 4 N46 C49 H50 H50A CONECT F52 1 C11 CONECT F53 1 C11 CONECT F54 1 C11 CONECT O57 1 C33 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 END HET W61 58 HETNAM W61 1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)q HETNAM 2 W61 uinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone FORMUL W61 C22 H26 F3 N5 O1 S1 RESIDUE W6Y 40 CONECT OAA 1 CAQ CONECT CAQ 3 OAA OAE CAT CONECT OAE 2 CAQ H1 CONECT CAT 3 CAQ CAH CAZ CONECT CAH 3 CAT CAG H2 CONECT CAG 3 CAH CAJ H3 CONECT CAJ 3 CAG CAY H4 CONECT CAY 3 CAJ CAL CAZ CONECT CAL 3 CAY CAS H5 CONECT CAZ 3 CAT CAY CAK CONECT CAK 3 CAZ CAI H6 CONECT CAI 3 CAK CAS H7 CONECT CAS 3 CAL CAI CAM CONECT CAM 4 CAS CAN H8 H9 CONECT CAN 4 CAM CAU H10 H11 CONECT CAU 3 CAN CAX CAV CONECT CAX 3 CAU OAD NAP CONECT OAD 1 CAX CONECT NAP 3 CAX CAW H12 CONECT CAW 3 NAP OAC NAO CONECT OAC 1 CAW CONECT NAO 3 CAW CAV H13 CONECT CAV 3 CAU NAO CAR CONECT CAR 3 CAV OAF OAB CONECT OAF 1 CAR CONECT OAB 2 CAR H14 CONECT H1 1 OAE CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CAJ CONECT H5 1 CAL CONECT H6 1 CAK CONECT H7 1 CAI CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 NAP CONECT H13 1 NAO CONECT H14 1 OAB END HET W6Y 40 HETNAM W6Y 5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6 HETNAM 2 W6Y -tetrahydropyrimidine-4-carboxylic acid FORMUL W6Y C18 H14 N2 O6 RESIDUE W70 42 CONECT OAJ 1 CAI CONECT CAI 3 OAJ OAK C4 CONECT OAK 2 CAI H1 CONECT C4 3 CAI N3 C5 CONECT N3 3 C4 C2 H2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 H3 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 CAL CONECT CAL 4 C5 CAM H4 H5 CONECT CAM 4 CAL CAN H6 H7 CONECT CAN 3 CAM CAS CAO CONECT CAS 3 CAN CAR H8 CONECT CAR 3 CAS CAQ H9 CONECT CAO 3 CAN CAP H10 CONECT CAP 3 CAO CAQ H11 CONECT CAQ 3 CAR CAP OAT CONECT OAT 2 CAQ CAU CONECT CAU 3 OAT CAW CAX CONECT CAW 3 CAU CAV H12 CONECT CAV 3 CAW CAZ H13 CONECT CAZ 3 CAV CAY H14 CONECT CAY 3 CAZ CAX H15 CONECT CAX 3 CAU CAY H16 CONECT H1 1 OAK CONECT H2 1 N3 CONECT H3 1 N1 CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAS CONECT H9 1 CAR CONECT H10 1 CAO CONECT H11 1 CAP CONECT H12 1 CAW CONECT H13 1 CAV CONECT H14 1 CAZ CONECT H15 1 CAY CONECT H16 1 CAX END HET W70 42 HETNAM W70 2,6-dioxo-5-[2-(4-phenoxyphenyl)ethyl]-1,2,3,6- tetrahy HETNAM 2 W70 dropyrimidine-4-carboxylic acid FORMUL W70 C19 H16 N2 O5 RESIDUE W71 51 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C5C C7C H6C1 H6C2 CONECT C7C 4 C6C O1B H7C1 H7C2 CONECT O1B 2 C7C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W71 51 HETSYN W71 COMPOUND IV HETNAM W71 5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHY HETNAM 2 W71 L ISOXAZOLE FORMUL W71 C20 H26 N2 O3 RESIDUE W72 42 CONECT C1 4 O1 C2 C5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C7 CONECT C5 4 C1 N4 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 4 N4 C8 H71 H72 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HO9 CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HO11 CONECT C12 3 C11 O12 O13 CONECT O12 2 C12 HO12 CONECT O13 1 C12 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT HO12 1 O12 END HET W72 42 HETNAM W72 6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)PY HETNAM 2 W72 RROLIDIN-1-YL]-L-GULONIC ACID FORMUL W72 C11 H21 N1 O9 RESIDUE W73 43 CONECT OAJ 2 CAI H1 CONECT CAI 3 OAJ OAK C4 CONECT OAK 1 CAI CONECT C4 3 CAI N3 C5 CONECT N3 3 C4 C2 H17 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 H2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 CAL CONECT CAL 4 C5 CAM H4 H5 CONECT CAM 4 CAL CAN H6 H7 CONECT CAN 3 CAM CAS CAO CONECT CAS 3 CAN CAU CAR CONECT CAU 3 CAS CAT H8 CONECT CAT 3 CAU CAW H9 CONECT CAW 3 CAT CAV H10 CONECT CAV 3 CAW CAR H11 CONECT CAR 3 CAS CAV CAQ CONECT CAQ 3 CAR CBA CAP CONECT CBA 3 CAQ CAZ H12 CONECT CAZ 3 CBA CAY H13 CONECT CAY 3 CAZ CAX H14 CONECT CAX 3 CAY CAP H15 CONECT CAP 3 CAQ CAX CAO CONECT CAO 3 CAN CAP H16 CONECT H1 1 OAJ CONECT H2 1 N1 CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAU CONECT H9 1 CAT CONECT H10 1 CAW CONECT H11 1 CAV CONECT H12 1 CBA CONECT H13 1 CAZ CONECT H14 1 CAY CONECT H15 1 CAX CONECT H16 1 CAO CONECT H17 1 N3 END HET W73 43 HETNAM W73 2,6-dioxo-5-[2-(phenanthren-9-yl)ethyl]-1,2,3,6- tetrah HETNAM 2 W73 ydropyrimidine-4-carboxylic acid FORMUL W73 C21 H16 N2 O4 RESIDUE W74 35 CONECT OAJ 2 CAI H1 CONECT CAI 3 OAJ OAK C4 CONECT OAK 1 CAI CONECT C4 3 CAI N3 C5 CONECT N3 3 C4 C2 H12 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 H2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 CAL CONECT CAL 4 C5 CAM H4 H5 CONECT CAM 4 CAL CAN H6 H7 CONECT CAN 3 CAM CAO CAS CONECT CAO 3 CAN CAP H8 CONECT CAP 3 CAO CAQ H9 CONECT CAQ 3 CAP OAT CAR CONECT OAT 2 CAQ CAU CONECT CAU 4 OAT FAW FAX FAV CONECT FAW 1 CAU CONECT FAX 1 CAU CONECT FAV 1 CAU CONECT CAR 3 CAQ CAS H10 CONECT CAS 3 CAN CAR H11 CONECT H1 1 OAJ CONECT H2 1 N1 CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAO CONECT H9 1 CAP CONECT H10 1 CAR CONECT H11 1 CAS CONECT H12 1 N3 END HET W74 35 HETNAM W74 2,6-dioxo-5-{2-[4-(trifluoromethoxy)phenyl]ethyl}-1,2,3 HETNAM 2 W74 ,6-tetrahydropyrimidine-4-carboxylic acid FORMUL W74 C14 H11 F3 N2 O5 RESIDUE W75 39 CONECT OAJ 2 CAI H1 CONECT CAI 3 OAJ OAK C4 CONECT OAK 1 CAI CONECT C4 3 CAI N3 C5 CONECT N3 3 C4 C2 H17 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 H2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 CAL CONECT CAL 4 C5 CAM H4 H5 CONECT CAM 4 CAL CAN H6 H7 CONECT CAN 3 CAM CAS CAO CONECT CAS 3 CAN CAR H8 CONECT CAO 3 CAN CAP H9 CONECT CAP 3 CAO OAU CAQ CONECT OAU 2 CAP CAW CONECT CAW 4 OAU H10 H11 H12 CONECT CAQ 3 CAP CAR H13 CONECT CAR 3 CAS CAQ OAT CONECT OAT 2 CAR CAV CONECT CAV 4 OAT H14 H15 H16 CONECT H1 1 OAJ CONECT H2 1 N1 CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAS CONECT H9 1 CAO CONECT H10 1 CAW CONECT H11 1 CAW CONECT H12 1 CAW CONECT H13 1 CAQ CONECT H14 1 CAV CONECT H15 1 CAV CONECT H16 1 CAV CONECT H17 1 N3 END HET W75 39 HETNAM W75 5-[2-(3,5-dimethoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetr HETNAM 2 W75 ahydropyrimidine-4-carboxylic acid FORMUL W75 C15 H16 N2 O6 RESIDUE W76 35 CONECT OAJ 2 CAI H1 CONECT CAI 3 OAJ OAK C4 CONECT OAK 1 CAI CONECT C4 3 CAI N3 C5 CONECT N3 3 C4 C2 H15 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 H2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 CAL CONECT CAL 4 C5 CAM H4 H5 CONECT CAM 4 CAL CAN H6 H7 CONECT CAN 3 CAM CAS CAO CONECT CAS 3 CAN CAR H8 CONECT CAO 3 CAN CAP H9 CONECT CAP 3 CAO CAQ H10 CONECT CAQ 3 CAP CAR H11 CONECT CAR 3 CAS CAQ OAT CONECT OAT 2 CAR CAU CONECT CAU 4 OAT H12 H13 H14 CONECT H1 1 OAJ CONECT H2 1 N1 CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAS CONECT H9 1 CAO CONECT H10 1 CAP CONECT H11 1 CAQ CONECT H12 1 CAU CONECT H13 1 CAU CONECT H14 1 CAU CONECT H15 1 N3 END HET W76 35 HETNAM W76 5-[2-(3-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahyd HETNAM 2 W76 ropyrimidine-4-carboxylic acid FORMUL W76 C14 H14 N2 O5 RESIDUE W7A 41 CONECT OAJ 2 CAI H1 CONECT CAI 3 OAJ OAK C4 CONECT OAK 1 CAI CONECT C4 3 CAI N3 C5 CONECT N3 3 C4 C2 H17 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 H2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 CAL CONECT CAL 4 C5 CAM H4 H5 CONECT CAM 4 CAL CAN H6 H7 CONECT CAN 3 CAM CAS CAO CONECT CAS 3 CAN CAR H8 CONECT CAR 3 CAS CAQ H9 CONECT CAO 3 CAN CAP H10 CONECT CAP 3 CAO CAQ H11 CONECT CAQ 3 CAR CAP CAT CONECT CAT 3 CAQ CAU CAV CONECT CAU 3 CAT CAY H12 CONECT CAY 3 CAU CAX H13 CONECT CAX 3 CAY CAW H14 CONECT CAW 3 CAX CAV H15 CONECT CAV 3 CAT CAW H16 CONECT H1 1 OAJ CONECT H2 1 N1 CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAS CONECT H9 1 CAR CONECT H10 1 CAO CONECT H11 1 CAP CONECT H12 1 CAU CONECT H13 1 CAY CONECT H14 1 CAX CONECT H15 1 CAW CONECT H16 1 CAV CONECT H17 1 N3 END HET W7A 41 HETNAM W7A 2,6-dioxo-5-[2-(4-phenylphenyl)ethyl]-1,2,3,6- tetrahyd HETNAM 2 W7A ropyrimidine-4-carboxylic acid FORMUL W7A C19 H16 N2 O4 RESIDUE W7B 37 CONECT OAJ 2 CAI H1 CONECT CAI 3 OAJ OAK C4 CONECT OAK 1 CAI CONECT C4 3 CAI N3 C5 CONECT N3 3 C4 C2 H15 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 H2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 CAL CONECT CAL 4 C5 CAM H4 H5 CONECT CAM 4 CAL CAN H6 H7 CONECT CAN 3 CAM CAS CAO CONECT CAS 3 CAN CAU CAR CONECT CAU 3 CAS CAT H8 CONECT CAT 3 CAU CAW H9 CONECT CAW 3 CAT CAV H10 CONECT CAV 3 CAW CAR H11 CONECT CAR 3 CAS CAV CAQ CONECT CAQ 3 CAR CAP H12 CONECT CAP 3 CAQ CAO H13 CONECT CAO 3 CAN CAP H14 CONECT H1 1 OAJ CONECT H2 1 N1 CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAU CONECT H9 1 CAT CONECT H10 1 CAW CONECT H11 1 CAV CONECT H12 1 CAQ CONECT H13 1 CAP CONECT H14 1 CAO CONECT H15 1 N3 END HET W7B 37 HETNAM W7B 5-[2-(naphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6- tetrahy HETNAM 2 W7B dropyrimidine-4-carboxylic acid FORMUL W7B C17 H14 N2 O4 RESIDUE W7C 41 CONECT OAB 1 CAQ CONECT CAQ 3 OAB OAE CAT CONECT OAE 2 CAQ H1 CONECT CAT 3 CAQ NAN CAU CONECT NAN 3 CAT CAV H2 CONECT CAV 3 NAN OAC NAO CONECT OAC 1 CAV CONECT NAO 3 CAV CAW H3 CONECT CAW 3 NAO OAD CAU CONECT OAD 1 CAW CONECT CAU 3 CAT CAW CAM CONECT CAM 4 CAU CAL H4 H5 CONECT CAL 4 CAM CAR H6 H7 CONECT CAR 3 CAL CAK CAH CONECT CAK 3 CAR CAX H8 CONECT CAH 3 CAR CAJ H9 CONECT CAJ 3 CAH CAY H10 CONECT CAY 3 CAJ CAX CAS CONECT CAX 3 CAK CAY CAI CONECT CAI 3 CAX CAF H11 CONECT CAF 3 CAI CAG H12 CONECT CAG 3 CAF CAS H13 CONECT CAS 3 CAY CAG OAP CONECT OAP 2 CAS CAA CONECT CAA 4 OAP H14 H15 H16 CONECT H1 1 OAE CONECT H2 1 NAN CONECT H3 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAK CONECT H9 1 CAH CONECT H10 1 CAJ CONECT H11 1 CAI CONECT H12 1 CAF CONECT H13 1 CAG CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA END HET W7C 41 HETNAM W7C 5-[2-(5-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6 HETNAM 2 W7C -tetrahydropyrimidine-4-carboxylic acid FORMUL W7C C18 H16 N2 O5 RESIDUE W7D 41 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 3 C N CB CONECT N 3 CA CAR H2 CONECT CAR 3 N OAC ND2 CONECT OAC 1 CAR CONECT ND2 3 CAR CG H3 CONECT CG 3 ND2 OD1 CB CONECT OD1 1 CG CONECT CB 3 CA CG CAM CONECT CAM 4 CB CAL H4 H5 CONECT CAL 4 CAM CAT H6 H7 CONECT CAT 3 CAL CAK CAH CONECT CAK 3 CAT CAW H8 CONECT CAW 3 CAK CAV CAU CONECT CAH 3 CAT CAJ H9 CONECT CAJ 3 CAH CAV H10 CONECT CAV 3 CAW CAJ CAI CONECT CAI 3 CAV CAF H11 CONECT CAF 3 CAI CAG H12 CONECT CAG 3 CAF CAU H13 CONECT CAU 3 CAW CAG OAP CONECT OAP 2 CAU CAA CONECT CAA 4 OAP H14 H15 H16 CONECT H1 1 OXT CONECT H2 1 N CONECT H3 1 ND2 CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAK CONECT H9 1 CAH CONECT H10 1 CAJ CONECT H11 1 CAI CONECT H12 1 CAF CONECT H13 1 CAG CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA END HET W7D 41 HETNAM W7D 5-[2-(8-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6 HETNAM 2 W7D -tetrahydropyrimidine-4-carboxylic acid FORMUL W7D C18 H16 N2 O5 RESIDUE W7E 62 CONECT C28 3 C27 C23 H28 CONECT C24 3 C25 C23 H24 CONECT C27 3 C28 C26 H27 CONECT C25 3 C24 C26 H25 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C7 H6 CONECT C8 3 C7 C9 H8 CONECT C26 3 C27 C25 C29 CONECT C4 3 C5 C9 N3 CONECT C23 3 C28 C24 O22 CONECT C7 3 C6 C8 N11 CONECT C9 3 C8 C4 S10 CONECT C2 3 C1 N3 S10 CONECT C12 3 C14 N11 O13 CONECT C31 3 C30 O32 O33 CONECT C34 3 C30 O35 O36 CONECT C17 3 N19 N16 O18 CONECT C1 4 C2 H11C H12C H13C CONECT C21 4 C20 O22 H211 H212 CONECT C29 4 C26 C30 H291 H292 CONECT C14 4 C12 C15 H141 H142 CONECT C20 4 C21 N19 H201 H202 CONECT C15 4 C14 N16 H151 H152 CONECT C30 4 C31 C34 C29 H30 CONECT N3 2 C4 C2 CONECT N11 3 C7 C12 H11 CONECT N19 3 C17 C20 H19 CONECT N16 3 C17 C15 H16 CONECT O13 1 C12 CONECT O32 1 C31 CONECT O35 1 C34 CONECT O18 1 C17 CONECT O33 2 C31 H33 CONECT O36 2 C34 H36 CONECT O22 2 C23 C21 CONECT S10 2 C9 C2 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H11 1 N11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H30 1 C30 CONECT H33 1 O33 CONECT H36 1 O36 CONECT H16 1 N16 CONECT H19 1 N19 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 END HET W7E 62 HETSYN W7E 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3- HETSYN 2 W7E oxo-propyl]carbamoylamino]ethoxy]phenyl]methyl]propaned HETSYN 3 W7E ioic acid HETNAM W7E 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3- HETNAM 2 W7E oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methy HETNAM 3 W7E l]propanedioic acid FORMUL W7E C24 H26 N4 O7 S1 RESIDUE W7F 41 CONECT OAB 1 CAQ CONECT CAQ 3 OAB OAE CAT CONECT OAE 2 CAQ H1 CONECT CAT 3 CAQ NAN CAU CONECT NAN 3 CAT CAV H17 CONECT CAV 3 NAN OAC NAO CONECT OAC 1 CAV CONECT NAO 3 CAV CAW H2 CONECT CAW 3 NAO OAD CAU CONECT OAD 1 CAW CONECT CAU 3 CAT CAW CAM CONECT CAM 4 CAU CAL H4 H5 CONECT CAL 4 CAM CAS H6 H7 CONECT CAS 3 CAL CAY CAG CONECT CAY 3 CAS CAK CAX CONECT CAK 3 CAY CAR H8 CONECT CAR 3 CAK OAP CAH CONECT OAP 2 CAR CAA CONECT CAA 4 OAP H9 H10 H11 CONECT CAH 3 CAR CAJ H12 CONECT CAJ 3 CAH CAX H13 CONECT CAX 3 CAY CAJ CAI CONECT CAI 3 CAX CAF H14 CONECT CAF 3 CAI CAG H15 CONECT CAG 3 CAS CAF H16 CONECT H1 1 OAE CONECT H2 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAK CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAH CONECT H13 1 CAJ CONECT H14 1 CAI CONECT H15 1 CAF CONECT H16 1 CAG CONECT H17 1 NAN END HET W7F 41 HETNAM W7F 5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6 HETNAM 2 W7F -tetrahydropyrimidine-4-carboxylic acid FORMUL W7F C18 H16 N2 O5 RESIDUE W7G 35 CONECT OAB 2 CAO H1 CONECT CAO 3 OAB OAE CAR CONECT OAE 1 CAO CONECT CAR 3 CAO NAL CAS CONECT NAL 3 CAR CAT H15 CONECT CAT 3 NAL OAC NAM CONECT OAC 1 CAT CONECT NAM 3 CAT CAU H2 CONECT CAU 3 NAM OAD CAS CONECT OAD 1 CAU CONECT CAS 3 CAR CAU CAK CONECT CAK 4 CAS CAJ H4 H5 CONECT CAJ 4 CAK CAP H6 H7 CONECT CAP 3 CAJ CAH CAQ CONECT CAH 3 CAP CAF H8 CONECT CAF 3 CAH CAG H9 CONECT CAG 3 CAF CAI H10 CONECT CAI 3 CAG CAQ H11 CONECT CAQ 3 CAP CAI OAN CONECT OAN 2 CAQ CAA CONECT CAA 4 OAN H12 H13 H14 CONECT H1 1 OAB CONECT H2 1 NAM CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAH CONECT H9 1 CAF CONECT H10 1 CAG CONECT H11 1 CAI CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 NAL END HET W7G 35 HETNAM W7G 5-[2-(2-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahyd HETNAM 2 W7G ropyrimidine-4-carboxylic acid FORMUL W7G C14 H14 N2 O5 RESIDUE W7H 37 CONECT OAA 2 CAP H1 CONECT CAP 3 OAA OAD CAS CONECT OAD 1 CAP CONECT CAS 3 CAP NAN CAR CONECT NAN 3 CAS CAT H15 CONECT CAT 3 NAN OAB NAO CONECT OAB 1 CAT CONECT NAO 3 CAT CAU H2 CONECT CAU 3 NAO OAC CAR CONECT OAC 1 CAU CONECT CAR 3 CAS CAU CAM CONECT CAM 4 CAR CAL H4 H5 CONECT CAL 4 CAM CAQ H6 H7 CONECT CAQ 3 CAL CAK CAG CONECT CAK 3 CAQ CAW H8 CONECT CAW 3 CAK CAI CAV CONECT CAI 3 CAW CAF H9 CONECT CAF 3 CAI CAE H10 CONECT CAE 3 CAF CAH H11 CONECT CAH 3 CAE CAV H12 CONECT CAV 3 CAW CAH CAJ CONECT CAJ 3 CAV CAG H13 CONECT CAG 3 CAQ CAJ H14 CONECT H1 1 OAA CONECT H2 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAK CONECT H9 1 CAI CONECT H10 1 CAF CONECT H11 1 CAE CONECT H12 1 CAH CONECT H13 1 CAJ CONECT H14 1 CAG CONECT H15 1 NAN END HET W7H 37 HETNAM W7H 5-[2-(naphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahyd HETNAM 2 W7H ropyrimidine-4-carboxylic acid FORMUL W7H C17 H14 N2 O4 RESIDUE W7I 41 CONECT OAB 2 CAQ H1 CONECT CAQ 3 OAB OAE CAT CONECT OAE 1 CAQ CONECT CAT 3 CAQ NAN CAU CONECT NAN 3 CAT CAV H2 CONECT CAV 3 NAN OAC NAO CONECT OAC 1 CAV CONECT NAO 3 CAV CAW H3 CONECT CAW 3 NAO OAD CAU CONECT OAD 1 CAW CONECT CAU 3 CAT CAW CAM CONECT CAM 4 CAU CAL H4 H5 CONECT CAL 4 CAM CAR H6 H7 CONECT CAR 3 CAL CAJ CAS CONECT CAJ 3 CAR CAX H8 CONECT CAX 3 CAJ CAH CAY CONECT CAH 3 CAX CAF H9 CONECT CAF 3 CAH CAG H10 CONECT CAG 3 CAF CAI H11 CONECT CAI 3 CAG CAY H12 CONECT CAY 3 CAX CAI CAK CONECT CAK 3 CAY CAS H13 CONECT CAS 3 CAR CAK OAP CONECT OAP 2 CAS CAA CONECT CAA 4 OAP H14 H15 H16 CONECT H1 1 OAB CONECT H2 1 NAN CONECT H3 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAJ CONECT H9 1 CAH CONECT H10 1 CAF CONECT H11 1 CAG CONECT H12 1 CAI CONECT H13 1 CAK CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA END HET W7I 41 HETNAM W7I 5-[2-(3-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6 HETNAM 2 W7I -tetrahydropyrimidine-4-carboxylic acid FORMUL W7I C18 H16 N2 O5 RESIDUE W7J 40 CONECT OAJ 1 CAI CONECT CAI 3 OAJ OAK C4 CONECT OAK 2 CAI H1 CONECT C4 3 CAI N3 C5 CONECT N3 3 C4 C2 H15 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 H2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 CAL CONECT CAL 4 C5 CAM H4 H5 CONECT CAM 4 CAL CAN H6 H7 CONECT CAN 3 CAM CAO CAS CONECT CAO 3 CAN CAP H8 CONECT CAP 3 CAO CAT CAQ CONECT CAT 3 CAP CAU H9 CONECT CAU 3 CAT CAV H10 CONECT CAV 3 CAU CAX CAW CONECT CAX 3 CAV OAZ OAY CONECT OAZ 2 CAX H11 CONECT OAY 1 CAX CONECT CAW 3 CAV CAQ H12 CONECT CAQ 3 CAP CAW CAR CONECT CAR 3 CAQ CAS H13 CONECT CAS 3 CAN CAR H14 CONECT H1 1 OAK CONECT H2 1 N1 CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAO CONECT H9 1 CAT CONECT H10 1 CAU CONECT H11 1 OAZ CONECT H12 1 CAW CONECT H13 1 CAR CONECT H14 1 CAS CONECT H15 1 N3 END HET W7J 40 HETNAM W7J 5-[2-(6-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6 HETNAM 2 W7J -tetrahydropyrimidine-4-carboxylic acid FORMUL W7J C18 H14 N2 O6 RESIDUE W7K 45 CONECT OAC 1 CAR CONECT CAR 3 OAC OAF CAV CONECT OAF 2 CAR H1 CONECT CAV 3 CAR NAN CAW CONECT NAN 3 CAV CAX H19 CONECT CAX 3 NAN OAD NAO CONECT OAD 1 CAX CONECT NAO 3 CAX CAY H2 CONECT CAY 3 NAO OAE CAW CONECT OAE 1 CAY CONECT CAW 3 CAV CAY CAM CONECT CAM 4 CAW CAL H4 H5 CONECT CAL 4 CAM CAT H6 H7 CONECT CAT 3 CAL CAJ CAU CONECT CAJ 3 CAT CAZ H8 CONECT CAZ 3 CAJ CAH CBA CONECT CAH 3 CAZ CAG H9 CONECT CAG 3 CAH CAS H10 CONECT CAS 3 CAG OAP CAI CONECT OAP 2 CAS CAA CONECT CAA 4 OAP H11 H12 H13 CONECT CAI 3 CAS CBA H14 CONECT CBA 3 CAZ CAI CAK CONECT CAK 3 CBA CAU H15 CONECT CAU 3 CAT CAK OAQ CONECT OAQ 2 CAU CAB CONECT CAB 4 OAQ H16 H17 H18 CONECT H1 1 OAF CONECT H2 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAJ CONECT H9 1 CAH CONECT H10 1 CAG CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAI CONECT H15 1 CAK CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 NAN END HET W7K 45 HETNAM W7K 5-[2-(3,6-dimethoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2 HETNAM 2 W7K ,3,6-tetrahydropyrimidine-4-carboxylic acid FORMUL W7K C19 H18 N2 O6 RESIDUE W7L 41 CONECT OAB 1 CAQ CONECT CAQ 3 OAB OAE CAT CONECT OAE 2 CAQ H1 CONECT CAT 3 CAQ NAN CAU CONECT NAN 3 CAT CAV H17 CONECT CAV 3 NAN OAC NAO CONECT OAC 1 CAV CONECT NAO 3 CAV CAW H2 CONECT CAW 3 NAO OAD CAU CONECT OAD 1 CAW CONECT CAU 3 CAT CAW CAM CONECT CAM 4 CAU CAL H4 H5 CONECT CAL 4 CAM CAS H6 H7 CONECT CAS 3 CAL CAG CAY CONECT CAG 3 CAS CAF H8 CONECT CAF 3 CAG CAI H9 CONECT CAI 3 CAF CAX H10 CONECT CAX 3 CAI CAK CAY CONECT CAK 3 CAX CAR H11 CONECT CAY 3 CAS CAX CAJ CONECT CAJ 3 CAY CAH H12 CONECT CAH 3 CAJ CAR H13 CONECT CAR 3 CAK CAH OAP CONECT OAP 2 CAR CAA CONECT CAA 4 OAP H14 H15 H16 CONECT H1 1 OAE CONECT H2 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAG CONECT H9 1 CAF CONECT H10 1 CAI CONECT H11 1 CAK CONECT H12 1 CAJ CONECT H13 1 CAH CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 NAN END HET W7L 41 HETNAM W7L 5-[2-(6-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6 HETNAM 2 W7L -tetrahydropyrimidine-4-carboxylic acid FORMUL W7L C18 H16 N2 O5 RESIDUE W7M 43 CONECT OAB 2 CAR H1 CONECT CAR 3 OAB OAF CAV CONECT OAF 1 CAR CONECT CAV 3 CAR NAO CAW CONECT NAO 3 CAV CAX H17 CONECT CAX 3 NAO OAD NAP CONECT OAD 1 CAX CONECT NAP 3 CAX CAY H2 CONECT CAY 3 NAP OAE CAW CONECT OAE 1 CAY CONECT CAW 3 CAV CAY CAN CONECT CAN 4 CAW CAM H4 H5 CONECT CAM 4 CAN CAT H6 H7 CONECT CAT 3 CAM CAK CAG CONECT CAK 3 CAT CAZ H8 CONECT CAG 3 CAT CAI H9 CONECT CAI 3 CAG CBA H10 CONECT CBA 3 CAI CAL CAZ CONECT CAL 3 CBA CAU H11 CONECT CAZ 3 CAK CBA CAJ CONECT CAJ 3 CAZ CAH H12 CONECT CAH 3 CAJ CAU H13 CONECT CAU 3 CAL CAH CAS CONECT CAS 3 CAU OAC OAQ CONECT OAC 1 CAS CONECT OAQ 2 CAS CAA CONECT CAA 4 OAQ H14 H15 H16 CONECT H1 1 OAB CONECT H2 1 NAP CONECT H4 1 CAN CONECT H5 1 CAN CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAK CONECT H9 1 CAG CONECT H10 1 CAI CONECT H11 1 CAL CONECT H12 1 CAJ CONECT H13 1 CAH CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 NAO END HET W7M 43 HETNAM W7M 5-{2-[6-(methoxycarbonyl)naphthalen-2-yl]ethyl}-2,6-dio HETNAM 2 W7M xo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid FORMUL W7M C19 H16 N2 O6 RESIDUE W7N 48 CONECT OAA 2 CAT H1 CONECT CAT 3 OAA OAF CAY CONECT OAF 1 CAT CONECT CAY 3 CAT NAR CAX CONECT NAR 3 CAY CAZ H2 CONECT CAZ 3 NAR OAC NAS CONECT OAC 1 CAZ CONECT NAS 3 CAZ CBA H3 CONECT CBA 3 NAS OAD CAX CONECT OAD 1 CBA CONECT CAX 3 CAY CBA CAP CONECT CAP 4 CAX CAO H4 H5 CONECT CAO 4 CAP CAV H6 H7 CONECT CAV 3 CAO CAK CAG CONECT CAK 3 CAV CBB H8 CONECT CAG 3 CAV CAI H9 CONECT CAI 3 CAG CBC H10 CONECT CBC 3 CAI CAL CBB CONECT CAL 3 CBC CAW H11 CONECT CBB 3 CAK CBC CAJ CONECT CAJ 3 CBB CAH H12 CONECT CAH 3 CAJ CAW H13 CONECT CAW 3 CAL CAH CAU CONECT CAU 3 CAW OAB NAQ CONECT OAB 1 CAU CONECT NAQ 3 CAU CAN H14 CONECT CAN 4 NAQ CAM H15 H16 CONECT CAM 4 CAN OAE H17 H18 CONECT OAE 2 CAM H19 CONECT H1 1 OAA CONECT H2 1 NAR CONECT H3 1 NAS CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CAO CONECT H7 1 CAO CONECT H8 1 CAK CONECT H9 1 CAG CONECT H10 1 CAI CONECT H11 1 CAL CONECT H12 1 CAJ CONECT H13 1 CAH CONECT H14 1 NAQ CONECT H15 1 CAN CONECT H16 1 CAN CONECT H17 1 CAM CONECT H18 1 CAM CONECT H19 1 OAE END HET W7N 48 HETNAM W7N 5-(2-{6-[(2-hydroxyethyl)carbamoyl]naphthalen-2-yl}ethy HETNAM 2 W7N l)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic HETNAM 3 W7N acid FORMUL W7N C20 H19 N3 O6 RESIDUE W7O 34 CONECT OAA 1 CAO CONECT CAO 3 OAA OAE CAR CONECT OAE 2 CAO H1 CONECT CAR 3 CAO CAJ CAI CONECT CAJ 3 CAR CAQ H2 CONECT CAI 3 CAR CAG H3 CONECT CAG 3 CAI CAH H4 CONECT CAH 3 CAG CAQ H5 CONECT CAQ 3 CAJ CAH CAK CONECT CAK 4 CAQ CAL H6 H7 CONECT CAL 4 CAK CAS H8 H9 CONECT CAS 3 CAL CAV CAT CONECT CAV 3 CAS OAD NAN CONECT OAD 1 CAV CONECT NAN 3 CAV CAU H10 CONECT CAU 3 NAN OAC NAM CONECT OAC 1 CAU CONECT NAM 3 CAU CAT H11 CONECT CAT 3 CAS NAM CAP CONECT CAP 3 CAT OAF OAB CONECT OAF 2 CAP H12 CONECT OAB 1 CAP CONECT H1 1 OAE CONECT H2 1 CAJ CONECT H3 1 CAI CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 NAN CONECT H11 1 NAM CONECT H12 1 OAF END HET W7O 34 HETNAM W7O 5-[2-(3-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahyd HETNAM 2 W7O ropyrimidine-4-carboxylic acid FORMUL W7O C14 H12 N2 O6 RESIDUE W7P 34 CONECT OAB 2 CAP H1 CONECT CAP 3 OAB OAF CAT CONECT OAF 1 CAP CONECT CAT 3 CAP NAM CAS CONECT NAM 3 CAT CAU H13 CONECT CAU 3 NAM OAC NAN CONECT OAC 1 CAU CONECT NAN 3 CAU CAV H2 CONECT CAV 3 NAN OAD CAS CONECT OAD 1 CAV CONECT CAS 3 CAT CAV CAL CONECT CAL 4 CAS CAK H4 H5 CONECT CAK 4 CAL CAQ H6 H7 CONECT CAQ 3 CAK CAG CAH CONECT CAG 3 CAQ CAI H8 CONECT CAI 3 CAG CAR H9 CONECT CAR 3 CAI CAO CAJ CONECT CAO 3 CAR OAE OAA CONECT OAE 1 CAO CONECT OAA 2 CAO H10 CONECT CAJ 3 CAR CAH H11 CONECT CAH 3 CAQ CAJ H12 CONECT H1 1 OAB CONECT H2 1 NAN CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAG CONECT H9 1 CAI CONECT H10 1 OAA CONECT H11 1 CAJ CONECT H12 1 CAH CONECT H13 1 NAM END HET W7P 34 HETNAM W7P 5-[2-(4-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahyd HETNAM 2 W7P ropyrimidine-4-carboxylic acid FORMUL W7P C14 H12 N2 O6 RESIDUE W7Q 52 CONECT OAD 2 CAS H1 CONECT CAS 3 OAD OAH CAX CONECT OAH 1 CAS CONECT CAX 3 CAS NAP CAY CONECT NAP 3 CAX CAZ H24 CONECT CAZ 3 NAP OAF NAQ CONECT OAF 1 CAZ CONECT NAQ 3 CAZ CBA H2 CONECT CBA 3 NAQ OAG CAY CONECT OAG 1 CBA CONECT CAY 3 CAX CBA CAN CONECT CAN 4 CAY CAL H4 H5 CONECT CAL 4 CAN CAU H6 H7 CONECT CAU 3 CAL CAK CAI CONECT CAK 3 CAU CAV H8 CONECT CAI 3 CAU CAJ H9 CONECT CAJ 3 CAI CAW H10 CONECT CAW 3 CAJ CAV NBB CONECT CAV 3 CAK CAW CAM CONECT CAM 4 CAV CAO H11 H12 CONECT CAO 4 CAM NBB H13 H14 CONECT NBB 3 CAW CAO CAT CONECT CAT 3 NBB OAE OAR CONECT OAE 1 CAT CONECT OAR 2 CAT CBC CONECT CBC 4 OAR CAB CAC CAA CONECT CAB 4 CBC H15 H16 H17 CONECT CAC 4 CBC H18 H19 H20 CONECT CAA 4 CBC H21 H22 H23 CONECT H1 1 OAD CONECT H2 1 NAQ CONECT H4 1 CAN CONECT H5 1 CAN CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAK CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAM CONECT H12 1 CAM CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAC CONECT H19 1 CAC CONECT H20 1 CAC CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAA CONECT H24 1 NAP END HET W7Q 52 HETNAM W7Q 5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-yl HETNAM 2 W7Q ]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbox HETNAM 3 W7Q ylic acid FORMUL W7Q C20 H23 N3 O6 RESIDUE W83 45 CONECT OAB 2 CAS H1 CONECT CAS 3 OAB OAE CAV CONECT OAE 1 CAS CONECT CAV 3 CAS NAO CAW CONECT NAO 3 CAV CAX H2 CONECT CAX 3 NAO OAC NAP CONECT OAC 1 CAX CONECT NAP 3 CAX CAY H3 CONECT CAY 3 NAP OAD CAW CONECT OAD 1 CAY CONECT CAW 3 CAV CAY CAM CONECT CAM 4 CAW CAL H4 H5 CONECT CAL 4 CAM CAT H6 H7 CONECT CAT 3 CAL CAJ CAF CONECT CAJ 3 CAT CBA H8 CONECT CBA 3 CAJ CAK CAZ CONECT CAK 3 CBA CAU H9 CONECT CAF 3 CAT CAH H10 CONECT CAH 3 CAF CAZ H11 CONECT CAZ 3 CBA CAH CAI CONECT CAI 3 CAZ CAG H12 CONECT CAG 3 CAI CAU H13 CONECT CAU 3 CAK CAG OAR CONECT OAR 2 CAU CAN CONECT CAN 4 OAR OAQ H14 H15 CONECT OAQ 2 CAN CAA CONECT CAA 4 OAQ H16 H17 H18 CONECT H1 1 OAB CONECT H2 1 NAO CONECT H3 1 NAP CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 CAF CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 CAG CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA END HET W83 45 HETNAM W83 5-{2-[7-(methoxymethoxy)naphthalen-2-yl]ethyl}-2,6-diox HETNAM 2 W83 o-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid FORMUL W83 C19 H18 N2 O6 RESIDUE W84 54 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C5C C7C H6C1 H6C2 CONECT C7C 4 C6C O1B H7C1 H7C2 CONECT O1B 2 C7C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A CM1 C5A H4A CONECT CM1 4 C4A HM11 HM12 HM13 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A 1 C4A CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W84 54 HETSYN W84 WIN I(S); WIN 52084 (S) HETNAM W84 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-MET HETNAM 2 W84 HYL ISOXAZOLE FORMUL W84 C21 H28 N2 O3 RESIDUE W85 37 CONECT OAB 2 CAP H1 CONECT CAP 3 OAB OAF CAT CONECT OAF 1 CAP CONECT CAT 3 CAP NAM CAU CONECT NAM 3 CAT CAV H15 CONECT CAV 3 NAM OAD NAN CONECT OAD 1 CAV CONECT NAN 3 CAV CAW H2 CONECT CAW 3 NAN OAE CAU CONECT OAE 1 CAW CONECT CAU 3 CAT CAW CAL CONECT CAL 4 CAU CAK H4 H5 CONECT CAK 4 CAL CAR H6 H7 CONECT CAR 3 CAK CAJ CAH CONECT CAJ 3 CAR CAS H8 CONECT CAH 3 CAR CAG H9 CONECT CAG 3 CAH CAI H10 CONECT CAI 3 CAG CAS H11 CONECT CAS 3 CAJ CAI CAQ CONECT CAQ 3 CAS OAC OAO CONECT OAC 1 CAQ CONECT OAO 2 CAQ CAA CONECT CAA 4 OAO H12 H13 H14 CONECT H1 1 OAB CONECT H2 1 NAN CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAJ CONECT H9 1 CAH CONECT H10 1 CAG CONECT H11 1 CAI CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 NAM END HET W85 37 HETNAM W85 5-{2-[3-(methoxycarbonyl)phenyl]ethyl}-2,6-dioxo-1,2,3, HETNAM 2 W85 6-tetrahydropyrimidine-4-carboxylic acid FORMUL W85 C15 H14 N2 O6 RESIDUE W86 43 CONECT OAB 1 CAR CONECT CAR 3 OAB OAF CAV CONECT OAF 2 CAR H1 CONECT CAV 3 CAR NAO CAW CONECT NAO 3 CAV CAX H19 CONECT CAX 3 NAO OAD NAP CONECT OAD 1 CAX CONECT NAP 3 CAX CAY H2 CONECT CAY 3 NAP OAE CAW CONECT OAE 1 CAY CONECT CAW 3 CAV CAY CAN CONECT CAN 4 CAW CAL H4 H5 CONECT CAL 4 CAN CAK H6 H7 CONECT CAK 4 CAL CAM H8 H9 CONECT CAM 4 CAK CAT H10 H11 CONECT CAT 3 CAM CAH CAG CONECT CAH 3 CAT CAJ H12 CONECT CAJ 3 CAH CAU H13 CONECT CAG 3 CAT CAI H14 CONECT CAI 3 CAG CAU H15 CONECT CAU 3 CAJ CAI CAS CONECT CAS 3 CAU OAC OAQ CONECT OAC 1 CAS CONECT OAQ 2 CAS CAA CONECT CAA 4 OAQ H16 H17 H18 CONECT H1 1 OAF CONECT H2 1 NAP CONECT H4 1 CAN CONECT H5 1 CAN CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAK CONECT H9 1 CAK CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAH CONECT H13 1 CAJ CONECT H14 1 CAG CONECT H15 1 CAI CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA CONECT H19 1 NAO END HET W86 43 HETNAM W86 5-{4-[4-(methoxycarbonyl)phenyl]butyl}-2,6-dioxo-1,2,3, HETNAM 2 W86 6-tetrahydropyrimidine-4-carboxylic acid FORMUL W86 C17 H18 N2 O6 RESIDUE W87 49 CONECT OAB 2 CAT H1 CONECT CAT 3 OAB OAF CAX CONECT OAF 1 CAT CONECT CAX 3 CAT NAQ CAY CONECT NAQ 3 CAX CAZ H21 CONECT CAZ 3 NAQ OAD NAR CONECT OAD 1 CAZ CONECT NAR 3 CAZ CBA H2 CONECT CBA 3 NAR OAE CAY CONECT OAE 1 CBA CONECT CAY 3 CAX CBA CAP CONECT CAP 4 CAY CAN H4 H5 CONECT CAN 4 CAP CAM H6 H7 CONECT CAM 4 CAN CAO H8 H9 CONECT CAO 4 CAM CAV H10 H11 CONECT CAV 3 CAO CAL CAI CONECT CAL 3 CAV CBB H12 CONECT CAI 3 CAV CAK H13 CONECT CAK 3 CAI CBC H14 CONECT CBC 3 CAK CBB CAW CONECT CBB 3 CAL CBC CAJ CONECT CAJ 3 CBB CAG H15 CONECT CAG 3 CAJ CAH H16 CONECT CAH 3 CAG CAW H17 CONECT CAW 3 CBC CAH CAU CONECT CAU 3 CAW OAC OAS CONECT OAC 1 CAU CONECT OAS 2 CAU CAA CONECT CAA 4 OAS H18 H19 H20 CONECT H1 1 OAB CONECT H2 1 NAR CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAL CONECT H13 1 CAI CONECT H14 1 CAK CONECT H15 1 CAJ CONECT H16 1 CAG CONECT H17 1 CAH CONECT H18 1 CAA CONECT H19 1 CAA CONECT H20 1 CAA CONECT H21 1 NAQ END HET W87 49 HETNAM W87 5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dio HETNAM 2 W87 xo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid FORMUL W87 C21 H20 N2 O6 RESIDUE W88 46 CONECT OAB 1 CAT CONECT CAT 3 OAB OAF CAX CONECT OAF 2 CAT H1 CONECT CAX 3 CAT NAQ CAW CONECT NAQ 3 CAX CAY H19 CONECT CAY 3 NAQ OAC NAR CONECT OAC 1 CAY CONECT NAR 3 CAY CAZ H2 CONECT CAZ 3 NAR OAD CAW CONECT OAD 1 CAZ CONECT CAW 3 CAX CAZ CAP CONECT CAP 4 CAW CAN H4 H5 CONECT CAN 4 CAP CAM H6 H7 CONECT CAM 4 CAN CAO H8 H9 CONECT CAO 4 CAM CAU H10 H11 CONECT CAU 3 CAO CAK CAG CONECT CAK 3 CAU CBA H12 CONECT CBA 3 CAK CAJ CBB CONECT CAJ 3 CBA CAH H13 CONECT CAH 3 CAJ CAV H14 CONECT CAV 3 CAH CAS CAL CONECT CAS 3 CAV OAE OAA CONECT OAE 2 CAS H15 CONECT OAA 1 CAS CONECT CAL 3 CAV CBB H16 CONECT CBB 3 CBA CAL CAI CONECT CAI 3 CBB CAG H17 CONECT CAG 3 CAU CAI H18 CONECT H1 1 OAF CONECT H2 1 NAR CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAK CONECT H13 1 CAJ CONECT H14 1 CAH CONECT H15 1 OAE CONECT H16 1 CAL CONECT H17 1 CAI CONECT H18 1 CAG CONECT H19 1 NAQ END HET W88 46 HETNAM W88 5-[4-(6-carboxynaphthalen-2-yl)butyl]-2,6-dioxo-1,2,3,6 HETNAM 2 W88 -tetrahydropyrimidine-4-carboxylic acid FORMUL W88 C20 H18 N2 O6 RESIDUE W8G 29 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAA CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAJ CONECT C5 3 C4 C6 CAC CONECT C6 3 N1 C5 NAP CONECT NAA 3 C2 HNAA HNAB CONECT CAB 3 CAC NAJ HAB CONECT CAC 3 C5 CAB HAC CONECT CAD 4 CAF SAK HAD HADA CONECT CAE 4 CAG SAK HAE HAEA CONECT CAF 4 CAD NAP HAF HAFA CONECT CAG 4 CAE NAP HAG HAGA CONECT NAJ 3 C4 CAB HNAJ CONECT SAK 2 CAD CAE CONECT NAP 3 C6 CAF CAG CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HNAJ 1 NAJ END HET W8G 29 HETNAM W8G 4-thiomorpholino-7H-pyrrolo[2,3-d]pyrimidin-2-amine FORMUL W8G C10 H13 N5 S1 RESIDUE W8R 54 CONECT O1 2 N2 C5 CONECT N2 2 O1 C3 CONECT C3 3 N2 C31 C4 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 O1 C4 C1C CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C C4C H3C1 H3C2 CONECT C4C 4 C3C C5C H4C1 H4C2 CONECT C5C 4 C4C C6C H5C1 H5C2 CONECT C6C 4 C5C C7C H6C1 H6C2 CONECT C7C 4 C6C O1B H7C1 H7C2 CONECT O1B 2 C7C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A CM1 C5A H4A CONECT CM1 4 C4A HM11 HM12 HM13 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H4C1 1 C4C CONECT H4C2 1 C4C CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H6C1 1 C6C CONECT H6C2 1 C6C CONECT H7C1 1 C7C CONECT H7C2 1 C7C CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H4A 1 C4A CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W8R 54 HETSYN W8R COMPOUND I(R) HETNAM W8R 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-MET HETNAM 2 W8R HYL ISOXAZOLE FORMUL W8R C21 H28 N2 O3 RESIDUE W8X 36 CONECT O23 2 C21 H1 CONECT C21 3 O23 O22 C20 CONECT O22 1 C21 CONECT C20 4 C21 O19 H2 H3 CONECT O19 2 C20 C12 CONECT C12 3 O19 C15 C13 CONECT C15 3 C12 C17 H4 CONECT C17 3 C15 CL1 C16 CONECT CL1 1 C17 CONECT C16 3 C17 C14 H5 CONECT C14 3 C16 C13 H6 CONECT C13 3 C12 C14 C10 CONECT C10 3 C13 O11 N9 CONECT O11 1 C10 CONECT N9 3 C10 C8 H7 CONECT C8 4 N9 C2 H8 H9 CONECT C2 3 C8 C3 C1 CONECT C3 3 C2 C5 H10 CONECT C5 3 C3 C6 H11 CONECT C6 3 C5 BR7 C4 CONECT BR7 1 C6 CONECT C4 3 C6 C1 H12 CONECT C1 3 C2 C4 H13 CONECT H1 1 O23 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C14 CONECT H7 1 N9 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C3 CONECT H11 1 C5 CONECT H12 1 C4 CONECT H13 1 C1 END HET W8X 36 HETNAM W8X {2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic ac HETNAM 2 W8X id FORMUL W8X C16 H13 Br1 Cl1 N1 O4 RESIDUE W8Z 45 CONECT OAB 1 CAS CONECT CAS 3 OAB OAE CAV CONECT OAE 2 CAS H1 CONECT CAV 3 CAS NAO CAW CONECT NAO 3 CAV CAX H2 CONECT CAX 3 NAO OAC NAP CONECT OAC 1 CAX CONECT NAP 3 CAX CAY H3 CONECT CAY 3 NAP OAD CAW CONECT OAD 1 CAY CONECT CAW 3 CAV CAY CAM CONECT CAM 4 CAW CAL H4 H5 CONECT CAL 4 CAM CAT H6 H7 CONECT CAT 3 CAL CAJ CAU CONECT CAJ 3 CAT CAZ H8 CONECT CAZ 3 CAJ CAH CBA CONECT CAH 3 CAZ CAF H9 CONECT CAF 3 CAH CAG H10 CONECT CAG 3 CAF CAI H11 CONECT CAI 3 CAG CBA H12 CONECT CBA 3 CAZ CAI CAK CONECT CAK 3 CBA CAU H13 CONECT CAU 3 CAT CAK OAR CONECT OAR 2 CAU CAN CONECT CAN 4 OAR OAQ H14 H15 CONECT OAQ 2 CAN CAA CONECT CAA 4 OAQ H16 H17 H18 CONECT H1 1 OAE CONECT H2 1 NAO CONECT H3 1 NAP CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAJ CONECT H9 1 CAH CONECT H10 1 CAF CONECT H11 1 CAG CONECT H12 1 CAI CONECT H13 1 CAK CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA END HET W8Z 45 HETNAM W8Z 5-{2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl}-2,6-diox HETNAM 2 W8Z o-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid FORMUL W8Z C19 H18 N2 O6 RESIDUE W91 39 CONECT C3 3 C31 C4 N2 CONECT C31 4 C3 H311 H312 H313 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O1 C1C CONECT O1 2 C5 N2 CONECT N2 2 C3 O1 CONECT C1C 4 C5 C2C H1C1 H1C2 CONECT C2C 4 C1C C3C H2C1 H2C2 CONECT C3C 4 C2C O1B H3C1 H3C2 CONECT O1B 2 C3C C1B CONECT C1B 3 O1B C2B C6B CONECT C2B 3 C1B CL2 C3B CONECT CL2 1 C2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B C2A CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B CL1 CONECT CL1 1 C6B CONECT C2A 3 C4B N3A O1A CONECT N3A 2 C2A C4A CONECT C4A 4 N3A C5A H4A1 H4A2 CONECT C5A 4 C4A O1A H5A1 H5A2 CONECT O1A 2 C2A C5A CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H4 1 C4 CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A END HET W91 39 HETSYN W91 WIN56291 HETNAM W91 5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PR HETNAM 2 W91 OPYL)-3-METHYL ISOXAZOLE FORMUL W91 C16 H16 Cl2 N2 O3 RESIDUE W94 61 CONECT C1 3 C2 N5 C16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 C12 CONECT N4 2 C3 N5 CONECT N5 3 C1 N4 C6 CONECT C6 3 N5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 C3 F13 F14 F15 CONECT F13 1 C12 CONECT F14 1 C12 CONECT F15 1 C12 CONECT C16 4 C1 C17 C21 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C20 C22 CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C16 C20 H21 H21A CONECT C22 4 N19 C23 C26 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 N25 C27 H24 CONECT N25 3 C24 C26 HN25 CONECT C26 4 C22 N25 H26 H26A CONECT C27 3 C24 N28 O33 CONECT N28 3 C27 C29 C32 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 C29 S31 H30 H30A CONECT S31 2 C30 C32 CONECT C32 4 N28 S31 H32 H32A CONECT O33 1 C27 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 END HET W94 61 HETNAM W94 [(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol- HETNAM 2 W94 5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3- HETNAM 3 W94 yl)methanone FORMUL W94 C23 H28 F3 N5 O1 S1 RESIDUE W9L 30 CONECT C1 3 N1 O1 N2 CONECT N1 3 C1 C2 HN1 CONECT O1 1 C1 CONECT C2 3 N1 C3 C7 CONECT N2 3 C1 C8 HN2 CONECT C3 3 C2 C4 C40 CONECT C4 3 C3 C5 C80 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 N2 C9 H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT C11 3 C12 C80 H11 CONECT C12 3 C11 C40 H12 CONECT C40 3 C3 C12 H40 CONECT C80 3 C4 C11 H80 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H40 1 C40 CONECT H80 1 C80 END HET W9L 30 HETNAM W9L 1-ethyl-3-naphthalen-1-ylurea FORMUL W9L C13 H14 N2 O1 RESIDUE W9M 24 CONECT C1 3 C2 C3 CL4 CONECT C2 3 C1 C5 CL6 CONECT C3 3 C1 C7 H3 CONECT CL4 1 C1 CONECT C5 3 C2 C8 H5 CONECT CL6 1 C2 CONECT C7 3 C3 C8 N9 CONECT C8 3 C5 C7 H8 CONECT N9 3 C7 C10 H9 CONECT C10 3 N9 N11 O12 CONECT N11 3 C10 C13 C14 CONECT O12 1 C10 CONECT C13 4 N11 H131 H132 H133 CONECT C14 4 N11 H141 H142 H143 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET W9M 24 HETNAM W9M 3-(3,4-dichlorophenyl)-1,1-dimethyl-urea FORMUL W9M C9 H10 Cl2 N2 O1 RESIDUE W9T 45 CONECT O16 2 C16 H1 CONECT C16 4 O16 C15 H2 H3 CONECT C15 4 C16 C14 O15 H4 CONECT C14 4 C15 O14 C13 H5 CONECT O14 2 C14 H6 CONECT C13 4 C14 O13 C12 H7 CONECT O13 2 C13 H8 CONECT C12 4 C13 O12 C11 H9 CONECT O12 2 C12 H10 CONECT O15 2 C15 C11 CONECT C11 4 C12 O15 O4 H11 CONECT O4 2 C11 C4 CONECT C4 4 O4 C5 C3 H12 CONECT C5 4 C4 O5 C6 H13 CONECT O5 2 C5 C2 CONECT C6 4 C5 O6 H14 H15 CONECT O6 2 C6 H16 CONECT C3 4 C4 O3 C2 H17 CONECT O3 2 C3 H18 CONECT C2 4 O5 C3 O2 C1 CONECT O2 2 C2 H19 CONECT C1 4 C2 O1 H20 H21 CONECT O1 2 C1 H22 CONECT H1 1 O16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C14 CONECT H6 1 O14 CONECT H7 1 C13 CONECT H8 1 O13 CONECT H9 1 C12 CONECT H10 1 O12 CONECT H11 1 C11 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 O6 CONECT H17 1 C3 CONECT H18 1 O3 CONECT H19 1 O2 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 O1 END HET W9T 45 HETNAM W9T 4-O-beta-D-galactopyranosyl-beta-D-fructofuranose FORMUL W9T C12 H22 O11 RESIDUE W9Z 44 CONECT C1 3 N1 C2 C17 CONECT N1 2 C1 C20 CONECT C2 3 C1 C3 H2 CONECT N2 3 N3 C6 C14 CONECT C3 3 C2 C4 H3 CONECT N3 2 N2 C7 CONECT C4 3 C3 C5 C16 CONECT N4 2 N5 C9 CONECT C5 4 C4 C6 C15 H5 CONECT N5 3 N4 C10 C11 CONECT C6 3 N2 C5 N10 CONECT N6 2 N10 C14 CONECT C7 3 N3 C8 C12 CONECT C8 3 C7 C9 C10 CONECT C9 3 N4 C8 H9 CONECT C10 3 N5 C8 H10 CONECT N10 2 C6 N6 CONECT C11 4 N5 H11 H11A H11B CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N2 N6 C13 CONECT C15 4 C5 H15 H15A H15B CONECT C16 3 C4 C17 H16 CONECT C17 3 C1 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N1 C19 H20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET W9Z 44 HETNAM W9Z 6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[ HETNAM 2 W9Z 4,3-b]pyridazin-3-yl]ethyl}quinoline FORMUL W9Z C20 H17 N7 RESIDUE WA1 23 CONECT OAA 1 CAM CONECT CAB 3 CAC CAD HAB CONECT CAC 3 CAB CAE HAC CONECT CAD 3 CAB CAF HAD CONECT CAE 3 CAC CAN HAE CONECT CAF 3 CAD CAN HAF CONECT CAG 3 NAH CAO HAG CONECT NAH 2 CAG NAI CONECT NAI 2 NAH SAL CONECT NAJ 3 CAM CAN HNAJ CONECT NAK 3 CAM CAO HNAK CONECT SAL 2 NAI CAO CONECT CAM 3 OAA NAJ NAK CONECT CAN 3 CAE CAF NAJ CONECT CAO 3 CAG NAK SAL CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HNAJ 1 NAJ CONECT HNAK 1 NAK END HET WA1 23 HETSYN WA1 THIDIAZURON HETNAM WA1 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea FORMUL WA1 C9 H8 N4 O1 S1 RESIDUE WA2 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 CAF HN6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C4 C8 CONECT CAA 4 CAP HAA HAAA HAAB CONECT OAB 2 CAE HOAB CONECT CAE 4 OAB CAP HAE HAEA CONECT CAF 4 N6 CAG HAF HAFA CONECT CAG 4 CAF CAP HAG HAGA CONECT CAP 4 CAA CAE CAG HAP CONECT H2 1 C2 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAP 1 CAP CONECT HN7 1 N7 END HET WA2 31 HETNAM WA2 (2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol FORMUL WA2 C10 H15 N5 O1 RESIDUE WAC 57 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C3 C8 C29 CONECT C8 3 N7 C9 C10 CONECT C9 3 C4 C8 C13 CONECT C10 4 C8 N11 C16 H10 CONECT N11 3 C10 C12 C19 CONECT C12 4 N11 C13 H121 H122 CONECT C13 3 C9 C12 O46 CONECT C16 4 C10 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 N11 C18 H191 H192 CONECT C29 4 N7 C30 H291 H292 CONECT C30 4 C29 C33 H301 H302 CONECT C33 4 C30 N36 H331 H332 CONECT N36 3 C33 S39 H36 CONECT S39 4 N36 C40 O44 O45 CONECT C40 4 S39 C41 C42 H40 CONECT C41 4 C40 H411 H412 H413 CONECT C42 4 C40 H421 H422 H423 CONECT O44 1 S39 CONECT O45 1 S39 CONECT O46 1 C13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H36 1 N36 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 END HET WAC 57 HETNAM WAC N-{3-[(12bS)-7-oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a] HETNAM 2 WAC quinolizin-12(2H)-yl]propyl}propane-2-sulfonamide FORMUL WAC C21 H29 N3 O3 S1 RESIDUE WAI 56 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 N34 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 C8 N12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C11 CONECT C11 3 N10 N12 N13 CONECT N12 2 C7 C11 CONECT N13 3 C11 C14 H13 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 CL24 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 4 C17 H201 H202 H203 CONECT CL24 1 C16 CONECT N34 3 C3 C35 C39 CONECT C35 4 N34 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 C36 C38 C48 CONECT C38 4 N37 C39 H381 H382 CONECT C39 4 N34 C38 H391 H392 CONECT C48 4 N37 C49 H481 H482 CONECT C49 4 C48 N52 H491 H492 CONECT N52 3 C49 H521 H522 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H13 1 N13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H521 1 N52 CONECT H522 1 N52 END HET WAI 56 HETNAM WAI 4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3 HETNAM 2 WAI -CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE FORMUL WAI C22 H26 Cl1 N7 RESIDUE WAN 45 CONECT C26 4 C25 H26 H26A H26B CONECT C25 4 C26 C24 H25 H25A CONECT C24 4 C25 C23 H24 H24A CONECT C23 3 C24 C18 N22 CONECT C18 3 C23 N17 C19 CONECT N17 2 C18 C13 CONECT N22 2 C23 N20 CONECT N20 3 N22 C21 C19 CONECT C21 4 N20 H21 H21A H21B CONECT C19 3 C18 N20 C15 CONECT C15 3 C19 O16 N14 CONECT O16 1 C15 CONECT N14 3 C15 C13 HN14 CONECT C13 3 N17 N14 C12 CONECT C12 3 C13 C6 C8 CONECT C6 3 C12 C5 H6 CONECT C5 3 C6 S2 S7 CONECT S2 4 C5 O3 O4 N1 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N1 3 S2 HN1 HN1A CONECT S7 2 C5 C8 CONECT C8 3 C12 S7 O9 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN14 1 N14 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET WAN 45 HETNAM WAN 5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyra HETNAM 2 WAN zolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide FORMUL WAN C15 H19 N5 O4 S2 RESIDUE WAY 51 CONECT C1 3 C2 C6 N20 CONECT C2 3 C1 CF2 C10 CONECT CF2 3 C2 CH HF2 CONECT CH 3 CF2 CF1 HH CONECT CF1 3 CH C6 HF1 CONECT C6 3 C1 CF1 CE CONECT C10 3 C2 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 O13 H14 CONECT O13 2 N12 H15 CONECT CE 4 C6 HE1 HE2 HE3 CONECT N20 3 C1 S21 CD CONECT S21 4 N20 C35 O50 O51 CONECT CD 4 N20 C27 HD1 HD2 CONECT CK 3 CM CI HK CONECT CM 3 CK N25 HL CONECT N25 2 CM CJ CONECT CJ 3 N25 C27 HJ CONECT C27 3 CD CJ CI CONECT CI 3 CK C27 HI CONECT C35 3 S21 CC1 CC2 CONECT CC1 3 C35 CB1 HC1 CONECT CB1 3 CC1 C38 HB1 CONECT C38 3 CB1 CB2 O45 CONECT CB2 3 C38 CC2 HB2 CONECT CC2 3 C35 CB2 HC2 CONECT O45 2 C38 CA CONECT CA 4 O45 HA1 HA2 HA3 CONECT O50 1 S21 CONECT O51 1 S21 CONECT HF2 1 CF2 CONECT HH 1 CH CONECT HF1 1 CF1 CONECT H14 1 N12 CONECT H15 1 O13 CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HD1 1 CD CONECT HD2 1 CD CONECT HK 1 CK CONECT HL 1 CM CONECT HJ 1 CJ CONECT HI 1 CI CONECT HC1 1 CC1 CONECT HB1 1 CB1 CONECT HB2 1 CB2 CONECT HC2 1 CC2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA END HET WAY 51 HETSYN WAY WAY-151693 HETNAM WAY N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLME HETNAM 2 WAY THYL-AMINO]-3-METHYL-BENZAMIDE FORMUL WAY C21 H21 N3 O5 S1 RESIDUE WBI 50 CONECT C 4 C1 C21 H1 H2 CONECT N 3 C2 C3 C20 CONECT O 1 C12 CONECT C1 4 C C2 H11 H21 CONECT N1 3 C7 C8 HN1 CONECT O1 1 C7 CONECT C2 4 N C1 H12 H22 CONECT N2 3 C11 C12 HN2 CONECT C3 3 N C4 C19 CONECT N3 2 C15 C16 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C18 CONECT C7 3 N1 O1 C6 CONECT C8 3 N1 C9 C12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C13 CONECT C11 3 N2 C10 H11A CONECT C12 3 O N2 C8 CONECT C13 3 C10 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 N3 C14 H15 CONECT C16 3 N3 C17 H16 CONECT C17 3 C13 C16 H17 CONECT C18 3 C6 C19 H18 CONECT C19 3 C3 C18 H19 CONECT C20 4 N C21 H120 H220 CONECT C21 4 C C20 H121 H221 CONECT H1 1 C CONECT H2 1 C CONECT H11 1 C1 CONECT H21 1 C1 CONECT HN1 1 N1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 END HET WBI 50 HETNAM WBI N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)-4-(piperidin- HETNAM 2 WBI 1-yl)benzamide FORMUL WBI C22 H22 N4 O2 RESIDUE WBT 58 CONECT F1 1 C2 CONECT C2 3 F1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N28 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 3 C6 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 3 N10 C12 C27 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C26 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 3 C16 C18 C26 CONECT C18 4 N17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N23 H22 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C14 N17 C27 CONECT C27 3 C11 C26 H27 CONECT N28 3 C4 C29 C33 CONECT C29 4 N28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H321 H322 CONECT C33 4 N28 C32 H331 H332 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET WBT 58 HETNAM WBT 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H HETNAM 2 WBT -INDOL-6-YL]BENZAMIDE FORMUL WBT C26 H25 F1 N4 O2 RESIDUE WBU 14 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 N01 CONECT C6 3 N1 C5 H6 CONECT N01 3 C5 H011 H012 CONECT H1 1 N1 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H011 1 N01 CONECT H012 1 N01 END HET WBU 14 HETNAM WBU 5-AMINO-1H-PYRIMIDINE-2,4-DIONE FORMUL WBU C4 H5 N3 O2 RESIDUE WC1 57 CONECT OAE 1 PAD CONECT PAD 4 OAE OAF OAG CAC CONECT OAF 2 PAD H1 CONECT OAG 2 PAD H2 CONECT CAC 4 PAD PAH CAB H3 CONECT PAH 4 CAC OAI OAK OAJ CONECT OAI 2 PAH H4 CONECT OAK 1 PAH CONECT OAJ 2 PAH H5 CONECT CAB 4 CAC CAA H6 H7 CONECT CAA 3 CAB CAO CAL CONECT CAO 3 CAA CAT NAN CONECT CAT 4 CAO CAU CAV H8 CONECT CAU 4 CAT H9 H10 H11 CONECT CAV 4 CAT CAX CAW H12 CONECT CAX 4 CAV H13 H14 H15 CONECT CAW 4 CAV H16 H17 H18 CONECT NAN 3 CAO CAM H19 CONECT CAM 3 NAN CAS CAL CONECT CAS 3 CAM CAR H20 CONECT CAR 3 CAS CAQ H21 CONECT CAL 3 CAA CAM CAP CONECT CAP 3 CAL CAQ H22 CONECT CAQ 3 CAR CAP CAY CONECT CAY 3 CAQ CAZ CBD CONECT CAZ 3 CAY CBA H23 CONECT CBA 3 CAZ CBB H24 CONECT CBB 3 CBA CBC H25 CONECT CBC 3 CBB CBD H26 CONECT CBD 3 CAY CBC H27 CONECT H1 1 OAF CONECT H2 1 OAG CONECT H3 1 CAC CONECT H4 1 OAI CONECT H5 1 OAJ CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAT CONECT H9 1 CAU CONECT H10 1 CAU CONECT H11 1 CAU CONECT H12 1 CAV CONECT H13 1 CAX CONECT H14 1 CAX CONECT H15 1 CAX CONECT H16 1 CAW CONECT H17 1 CAW CONECT H18 1 CAW CONECT H19 1 NAN CONECT H20 1 CAS CONECT H21 1 CAR CONECT H22 1 CAP CONECT H23 1 CAZ CONECT H24 1 CBA CONECT H25 1 CBB CONECT H26 1 CBC CONECT H27 1 CBD END HET WC1 57 HETNAM WC1 (2-{2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl} HETNAM 2 WC1 ethane-1,1-diyl)bis(phosphonic acid) FORMUL WC1 C21 H27 N1 O6 P2 RESIDUE WCC 8 CONECT NI 3 S1 S3 S4 CONECT FE1 3 S2 S3 S4 CONECT FE3 3 S1 S2 S4 CONECT FE4 3 S1 S2 S3 CONECT S1 3 NI FE3 FE4 CONECT S2 3 FE1 FE3 FE4 CONECT S3 3 NI FE1 FE4 CONECT S4 3 NI FE1 FE3 END HET WCC 8 HETSYN WCC C CLUSTER CUBANE HETNAM WCC FE(3)-NI(1)-S(4) CLUSTER FORMUL WCC Fe3 Ni1 S4 RESIDUE WCR 36 CONECT C1 4 O1 N2 N3 CA1 CONECT N1 3 CA1 HN1 HN CONECT O1 2 C1 HO1 CONECT C2 3 O2 N3 CA2 CONECT N2 3 C1 CA2 HN2 CONECT O2 1 C2 CONECT C3 3 O3 CA3 OXT CONECT N3 3 C1 C2 CA3 CONECT O3 1 C3 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT CA1 4 C1 N1 HA1 HA1A CONECT CA2 3 C2 N2 CB2 CONECT CA3 4 C3 N3 HA3 HA3A CONECT CB2 3 CA2 CG2 HB2 CONECT CD1 3 CE1 CG2 HD1 CONECT CD2 3 CE2 CG2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT CG2 3 CB2 CD1 CD2 CONECT OXT 2 C3 HXT CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HXT 1 OXT CONECT HOH 1 OH CONECT HA1 1 CA1 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HN 1 N1 CONECT HA1A 1 CA1 END HET WCR 36 HETNAM WCR [(2R,4Z)-2-(aminomethyl)-2-hydroxy-4-(4-hydroxybenzylid HETNAM 2 WCR ene)-5-oxoimidazolidin-1-yl]acetic acid FORMUL WCR C13 H15 N3 O5 RESIDUE WCX 68 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 O03 C30 H02 CONECT O03 2 C02 C04 CONECT C04 3 O03 C05 C26 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 N07 C24 CONECT N09 2 C08 C10 CONECT C08 3 N09 N07 H08 CONECT N07 3 C06 C08 C23 CONECT C23 3 N07 C22 C10 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C12 H21 CONECT C12 3 C21 O13 C11 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 C20 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N17 H161 H162 CONECT N17 3 C16 C18 C19 CONECT C18 4 N17 H181 H182 H183 CONECT C19 4 N17 C20 H191 H192 CONECT C20 4 C14 C19 H201 H202 CONECT C11 3 C12 C10 H11 CONECT C10 3 N09 C23 C11 CONECT C24 3 C06 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C04 C25 C27 CONECT C27 3 C26 N28 O29 CONECT N28 3 C27 H281 H282 CONECT O29 1 C27 CONECT C30 3 C02 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 C36 CONECT C36 4 C35 F39 F38 F37 CONECT F39 1 C36 CONECT F38 1 C36 CONECT F37 1 C36 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 C02 CONECT H05 1 C05 CONECT H24 1 C24 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H281 1 N28 CONECT H282 1 N28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET WCX 68 HETNAM WCX 4-{5-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL HETNAM 2 WCX }-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE FORMUL WCX C29 H29 F3 N4 O3 RESIDUE WDL 12 CONECT NAE 2 CAH CAG CONECT CAH 3 NAE OAB N6 CONECT OAB 2 CAH HAB CONECT N6 2 CAH CAI CONECT CAI 3 N6 NAF OAC CONECT NAF 2 CAI CAG CONECT OAC 2 CAI HAC CONECT CAG 3 NAE NAF OAA CONECT OAA 2 CAG HAA CONECT HAB 1 OAB CONECT HAC 1 OAC CONECT HAA 1 OAA END HET WDL 12 HETSYN WDL Cyanuric Acid HETNAM WDL 1,3,5-triazine-2,4,6-triol FORMUL WDL C3 H3 N3 O3 RESIDUE WDR 42 CONECT CAA 3 NAB NAQ OAS CONECT NAB 3 CAA CAC HNAB CONECT CAC 3 NAB CAD CAO CONECT CAD 3 CAC CAE CAF CONECT CAE 4 CAD NAQ OAT HAE CONECT CAF 3 CAD CAG HAF CONECT CAG 3 CAF CAH CAP CONECT CAH 3 CAG CAI CAL CONECT CAI 3 CAH OAJ CAK CONECT OAJ 2 CAI NAM CONECT CAK 4 CAI HAK HAKA HAKB CONECT CAL 3 CAH NAM CAN CONECT NAM 2 OAJ CAL CONECT CAN 4 CAL HAN HANA HANB CONECT CAO 3 CAC CAP HAO CONECT CAP 3 CAG CAO HAP CONECT NAQ 3 CAA CAE CAR CONECT CAR 4 NAQ HAR HARA HARB CONECT OAS 1 CAA CONECT OAT 2 CAE CAU CONECT CAU 4 OAT CAV HAU HAUA CONECT CAV 4 CAU OAW HAV HAVA CONECT OAW 2 CAV HOAW CONECT HNAB 1 NAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAKB 1 CAK CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HOAW 1 OAW END HET WDR 42 HETNAM WDR (4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethox HETNAM 2 WDR y)-3-methyl-3,4-dihydroquinazolin-2(1H)-one FORMUL WDR C16 H19 N3 O4 RESIDUE WEF 48 CONECT O01 1 C02 CONECT C02 3 O01 N03 C16 CONECT N03 3 C02 C04 H1 CONECT C04 4 N03 C05 C13 H2 CONECT C05 4 C04 C06 H3 H4 CONECT C06 3 C05 C07 C12 CONECT C07 3 C06 C08 H5 CONECT C08 3 C07 C09 H6 CONECT C09 3 C08 O10 C11 CONECT O10 2 C09 H7 CONECT C11 3 C09 C12 H8 CONECT C12 3 C06 C11 H9 CONECT C13 3 C04 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 H10 CONECT C16 3 C02 C17 S31 CONECT C17 3 C16 C18 N19 CONECT C18 4 C17 H11 H12 H13 CONECT N19 2 C17 C20 CONECT C20 3 N19 C21 S31 CONECT C21 3 C20 C22 C30 CONECT C22 3 C21 C23 H14 CONECT C23 3 C22 C24 H15 CONECT C24 3 C23 C25 C29 CONECT C25 4 C24 F26 F27 F28 CONECT F26 1 C25 CONECT F27 1 C25 CONECT F28 1 C25 CONECT C29 3 C24 C30 H16 CONECT C30 3 C21 C29 H17 CONECT S31 2 C16 C20 CONECT H1 1 N03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C05 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H7 1 O10 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 O15 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C29 CONECT H17 1 C30 END HET WEF 48 HETNAM WEF N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol- HETNAM 2 WEF 5-yl}carbonyl)-L-tyrosine FORMUL WEF C21 H17 F3 N2 O4 S1 RESIDUE WF3 50 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 O4 C5 CONECT O4 1 C3 CONECT C5 3 C3 C6 C9 CONECT C6 3 C5 O7 H6 CONECT O7 2 C6 C8 CONECT C8 4 O7 H8 H8A H8B CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 C15 CONECT C15 4 C14 O16 H15 H15A CONECT O16 2 C15 C17 CONECT C17 3 O16 C18 N31 CONECT C18 3 C17 C19 N23 CONECT C19 4 C18 F20 F21 F22 CONECT F20 1 C19 CONECT F21 1 C19 CONECT F22 1 C19 CONECT N23 2 C18 C24 CONECT C24 3 N23 C25 C30 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H27 H27A H27B CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C24 C29 N31 CONECT N31 2 C17 C30 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET WF3 50 HETNAM WF3 methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluorometh HETNAM 2 WF3 yl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate FORMUL WF3 C22 H19 F3 N2 O4 RESIDUE WF4 27 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 C03 N19 CONECT C03 3 C02 C04 S07 CONECT C04 3 C03 O05 O06 CONECT O05 1 C04 CONECT O06 2 C04 H4 CONECT S07 2 C03 C08 CONECT C08 3 S07 C09 N19 CONECT C09 3 C08 C10 C18 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 F14 F15 F16 CONECT F14 1 C13 CONECT F15 1 C13 CONECT F16 1 C13 CONECT C17 3 C12 C18 H7 CONECT C18 3 C09 C17 H8 CONECT N19 2 C02 C08 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 O06 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C17 CONECT H8 1 C18 END HET WF4 27 HETNAM WF4 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-c HETNAM 2 WF4 arboxylic acid FORMUL WF4 C12 H8 F3 N1 O2 S1 RESIDUE WF8 38 CONECT CAG 3 CAE CAP HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAF CAP HAH CONECT CAP 3 CAG CAH NAV CONECT NAV 3 CAP NAM CAT CONECT NAM 2 NAV CAS CONECT CAT 3 NAV OAC CAJ CONECT OAC 1 CAT CONECT CAJ 3 CAT CAR HAJ CONECT CAR 3 CAJ NAN CAS CONECT NAN 3 CAR CAU HAN CONECT CAU 4 NAN CAB CAA HAU CONECT CAB 4 CAU HAB1 HAB2 HAB3 CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAS 3 NAM CAR CAQ CONECT CAQ 3 CAS NAK NAL CONECT NAK 2 CAQ CAI CONECT CAI 3 NAK NAO HAI CONECT NAO 3 CAI NAL HAO CONECT NAL 2 CAQ NAO CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAN 1 NAN CONECT HAU 1 CAU CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAO 1 NAO CONECT HAI 1 CAI END HET WF8 38 HETNAM WF8 5-isopropylamino-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2 HETNAM 2 WF8 H)-pyridazinone FORMUL WF8 C15 H16 N6 O1 RESIDUE WFE 51 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 3 C2 C4 C29 CONECT C4 3 C3 N5 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 N7 C29 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 C29 CONECT N11 3 C10 C12 C28 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 N15 C16 C28 CONECT N15 3 C14 HN15 HN1A CONECT C16 4 C14 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 F24 C25 CONECT F24 1 C23 CONECT C25 3 C23 C26 H25 CONECT C26 3 C20 C25 F27 CONECT F27 1 C26 CONECT C28 4 N11 C14 H28 H28A CONECT C29 3 C3 C6 C10 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN5 1 N5 END HET WFE 51 HETNAM WFE N-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin- HETNAM 2 WFE 4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide FORMUL WFE C20 H22 F2 N6 O1 RESIDUE WFF 36 CONECT C1 3 C3 C7 H1 CONECT C2 3 C4 C8 H2 CONECT C3 3 C1 C10 H3 CONECT C4 3 C2 C11 H4 CONECT C5 3 C7 C9 H5 CONECT C6 3 C11 C12 H6 CONECT C7 3 C1 C5 C14 CONECT C8 3 C2 C12 C13 CONECT C9 3 C5 C10 N19 CONECT C10 3 C3 C9 O22 CONECT C11 3 C4 C6 F24 CONECT C12 3 C6 C8 F25 CONECT C13 3 C8 C14 C15 CONECT C14 3 C7 C13 C17 CONECT C15 3 C13 O20 O23 CONECT C16 3 C18 N19 O21 CONECT C17 4 C14 O23 H7 H8 CONECT C18 4 C16 O22 H9 H10 CONECT N19 3 C9 C16 H11 CONECT O20 1 C15 CONECT O21 1 C16 CONECT O22 2 C10 C18 CONECT O23 2 C15 C17 CONECT F24 1 C11 CONECT F25 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 N19 END HET WFF 36 HETNAM WFF 6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]- HETNAM 2 WFF 2H-1,4-benzoxazin-3(4H)-one FORMUL WFF C18 H11 F2 N1 O4 RESIDUE WFG 39 CONECT C1 3 C4 C9 H1 CONECT C2 3 C5 C8 H2 CONECT C3 3 C6 C8 H3 CONECT C4 3 C1 C11 H4 CONECT C5 3 C2 C12 H5 CONECT C6 3 C3 C12 H6 CONECT C7 3 C9 C10 H7 CONECT C8 3 C2 C3 C13 CONECT C9 3 C1 C7 C14 CONECT C10 3 C7 C11 N20 CONECT C11 3 C4 C10 O23 CONECT C12 3 C5 C6 F25 CONECT C13 3 C8 C14 C15 CONECT C14 3 C9 C13 C18 CONECT C15 3 C13 O21 O24 CONECT C16 3 C17 N20 O22 CONECT C17 4 C16 O23 H8 H9 CONECT C18 4 C14 C19 O24 H10 CONECT C19 4 C18 H11 H12 H13 CONECT N20 3 C10 C16 H14 CONECT O21 1 C15 CONECT O22 1 C16 CONECT O23 2 C11 C17 CONECT O24 2 C15 C18 CONECT F25 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 N20 END HET WFG 39 HETNAM WFG 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofu HETNAM 2 WFG ran-3-yl]-2H-1,4-benzoxazin-3(4H)-one FORMUL WFG C19 H14 F1 N1 O4 RESIDUE WFP 23 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT F1 1 CE1 CONECT F2 1 CE2 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 F1 CZ CD1 CONECT CE2 3 F2 CZ CD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HXT 1 OXT END HET WFP 23 HETNAM WFP 3,5-difluoro-L-phenylalanine FORMUL WFP C9 H9 F2 N1 O2 RESIDUE WG8 29 CONECT CAF 3 CAH CAP HAF CONECT CAH 3 CAF CAQ HAH CONECT CAQ 3 CAH CAG CAR CONECT CAG 3 CAQ CAD HAG CONECT CAD 3 CAG CAE HAD CONECT CAE 3 CAD CAO HAE CONECT CAO 3 CAE OAC CAR CONECT OAC 2 CAO HAC CONECT CAR 3 CAQ CAO NAK CONECT NAK 2 CAR CAP CONECT CAP 3 CAF NAK CAN CONECT CAN 3 CAP N SAL CONECT N 2 CAN CA CONECT SAL 2 CAN CB CONECT CB 4 SAL CA HB1C HB2C CONECT CA 4 N CB C HA CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAC 1 OAC CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT H 1 O END HET WG8 29 HETNAM WG8 (4S)-2-(8-hydroxyquinolin-2-yl)-4,5-dihydro-1,3-thiazol HETNAM 2 WG8 e-4-carboxylic acid FORMUL WG8 C13 H10 N2 O3 S1 RESIDUE WGG 38 CONECT C18 3 C17 C19 H1 CONECT C17 3 C18 C16 H2 CONECT C7 3 C8 C6 H3 CONECT C19 3 C18 C20 H4 CONECT C8 3 C7 C3 H5 CONECT C16 3 C17 C15 H6 CONECT C6 3 C7 C5 H7 CONECT C4 3 C3 C5 H8 CONECT C20 3 C19 C15 C21 CONECT C3 3 C8 C4 C2 CONECT C15 3 C16 C20 N14 CONECT C5 3 C6 C4 O9 CONECT C21 3 C20 N23 O22 CONECT C13 3 C11 N14 N23 CONECT C11 3 C13 N1 O12 CONECT C10 4 O9 H9 H10 H11 CONECT C2 4 C3 N1 H12 H13 CONECT N14 2 C15 C13 CONECT N23 3 C21 C13 H14 CONECT N1 3 C11 C2 H15 CONECT O22 1 C21 CONECT O12 1 C11 CONECT O9 2 C5 C10 CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C7 CONECT H4 1 C19 CONECT H5 1 C8 CONECT H6 1 C16 CONECT H7 1 C6 CONECT H8 1 C4 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 N23 CONECT H15 1 N1 END HET WGG 38 HETNAM WGG N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carb HETNAM 2 WGG oxamide FORMUL WGG C17 H15 N3 O3 RESIDUE WGZ 65 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 O03 C29 H02 CONECT O03 2 C02 C04 CONECT C04 3 O03 C05 C25 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 N07 S24 CONECT N07 3 C06 C08 C23 CONECT C08 3 N07 N09 H08 CONECT N09 2 C08 C10 CONECT C10 3 N09 C11 C23 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 O14 C22 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C21 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 C17 C19 C20 CONECT C19 4 N18 H191 H192 H193 CONECT C20 4 N18 C21 H201 H202 CONECT C21 4 C15 C20 H211 H212 CONECT C22 3 C13 C23 H22 CONECT C23 3 N07 C10 C22 CONECT S24 2 C06 C25 CONECT C25 3 C04 S24 C26 CONECT C26 3 C25 N27 O28 CONECT N27 3 C26 H271 H272 CONECT O28 1 C26 CONECT C29 3 C02 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 C35 CONECT C35 4 C34 F36 F37 F38 CONECT F36 1 C35 CONECT F37 1 C35 CONECT F38 1 C35 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H02 1 C02 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET WGZ 65 HETNAM WGZ 5-{6-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL HETNAM 2 WGZ }-3-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}THIOPHENE HETNAM 3 WGZ -2-CARBOXAMIDE FORMUL WGZ C27 H27 F3 N4 O3 S1 RESIDUE WH6 47 CONECT CAZ 3 CAN CAY CAV CONECT CAN 3 CAZ CAH HAN CONECT CAH 3 CAN CAG HAH CONECT CAG 3 CAH CAL HAG CONECT CAL 3 CAG CAY HAL CONECT CAY 3 CAZ CAL CAM CONECT CAM 3 CAY CAI HAM CONECT CAI 3 CAM CAJ HAI CONECT CAJ 3 CAI CAV HAJ CONECT CAV 3 CAZ CAJ CAR CONECT CAR 4 CAV CBC HAR HARA CONECT CBC 4 CAR CAQ N1 HBC CONECT CAQ 4 CBC CAS HAQ HAQA CONECT CAS 3 CAQ OAE OAA CONECT OAE 1 CAS CONECT OAA 2 CAS H16 CONECT N1 3 CBC CAX CAW CONECT CAX 3 N1 OAD CBB CONECT OAD 1 CAX CONECT CBB 3 CAX CAP CBA CONECT CAP 3 CBB CAU HAP CONECT CAU 3 CAP CAT CAK CONECT CAT 3 CAU OAF OAB CONECT OAF 2 CAT H17 CONECT OAB 1 CAT CONECT CAK 3 CAU CAO HAK CONECT CAO 3 CAK CBA HAO CONECT CBA 3 CBB CAO CAW CONECT CAW 3 N1 CBA OAC CONECT OAC 1 CAW CONECT HAN 1 CAN CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HBC 1 CBC CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT H16 1 OAA CONECT H17 1 OAF END HET WH6 47 HETNAM WH6 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-d HETNAM 2 WH6 ioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid FORMUL WH6 C23 H17 N1 O6 RESIDUE WHA 46 CONECT C4 3 C5 C9 C3 CONECT C14 3 C8 C12 C15 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C11 3 C10 C12 H3 CONECT C7 3 C6 C8 H4 CONECT C8 3 C14 C7 C9 CONECT C9 3 C4 C8 C10 CONECT C10 3 C11 C9 C1 CONECT C12 3 C14 C11 CL1 CONECT C3 4 C4 O2 H5 H6 CONECT C1 4 C10 O2 H7 H8 CONECT O2 2 C3 C1 CONECT CL1 1 C12 CONECT C15 3 C14 N16 N17 CONECT N16 2 C15 C23 CONECT N17 2 C15 C18 CONECT C18 3 N17 N19 N22 CONECT N19 3 C18 H9 H10 CONECT N22 2 C18 C23 CONECT C23 3 N16 N22 S24 CONECT S24 2 C23 C25 CONECT C25 4 S24 C26 H11 H12 CONECT C26 4 C25 C27 H13 H14 CONECT C27 4 C26 C28 H15 H16 CONECT C28 3 C27 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 H17 H18 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C11 CONECT H4 1 C7 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 N19 CONECT H10 1 N19 CONECT H11 1 C25 CONECT H12 1 C25 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 N30 CONECT H18 1 N30 END HET WHA 46 HETNAM WHA 4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl) HETNAM 2 WHA -1,3,5-triazin-2-yl]sulfanyl}butanamide FORMUL WHA C19 H18 Cl1 N5 O2 S1 RESIDUE WHF 24 CONECT CAE 3 CAC CAO HAE CONECT CAC 3 CAE CAD HAC CONECT CAD 3 CAC SAJ HAD CONECT SAJ 2 CAD CAO CONECT CAO 3 CAE SAJ CAL CONECT CAL 3 CAO OAB CAF CONECT OAB 1 CAL CONECT CAF 4 CAL CAG HAF1 HAF2 CONECT CAG 4 CAF CAN HAG1 HAG2 CONECT CAN 3 CAG SAK NAI CONECT SAK 2 CAN CAM CONECT NAI 2 CAN NAH CONECT NAH 2 NAI CAM CONECT CAM 3 SAK NAH NAA CONECT NAA 3 CAM HAA1 HAA2 CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET WHF 24 HETNAM WHF 3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN HETNAM 2 WHF -1-ONE FORMUL WHF C9 H9 N3 O1 S2 RESIDUE WHJ 51 CONECT O1 1 C9 CONECT C9 3 O1 N1 C8 CONECT N1 3 C9 C7 H1 CONECT C7 3 N1 C6 C2 CONECT C6 3 C7 O2 C5 CONECT O2 2 C6 H2 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C8 3 C9 C1 H8 CONECT C1 3 C8 C2 HA CONECT C2 3 C7 C1 C3 CONECT C3 3 C4 C2 C10 CONECT C10 4 C3 O4 C11 H10 CONECT O4 2 C10 HB CONECT C11 4 C10 N2 H111 H112 CONECT N2 3 C11 C12 HC CONECT C12 4 N2 C13 C14 H12 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C12 C15 H141 H142 CONECT C15 3 C14 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 O3 C17 CONECT O3 2 C18 C21 CONECT C21 4 O3 H211 H212 H213 CONECT C17 3 C18 C16 H17 CONECT C16 3 C15 C17 H16 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H2 1 O2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA 1 C1 CONECT H10 1 C10 CONECT HB 1 O4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HC 1 N2 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET WHJ 51 HETNAM WHJ CARMOTEROL FORMUL WHJ C21 H24 N2 O4 RESIDUE WHU 40 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 N03 N07 CONECT N03 2 C02 C04 CONECT C04 3 N03 CL C06 CONECT CL 1 C04 CONECT C06 3 C04 N07 C08 CONECT N07 3 C02 C06 H07 CONECT C08 3 C06 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 3 C11 C13 C28 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 BR C17 CONECT BR 1 C15 CONECT C17 3 C15 O18 C28 CONECT O18 2 C17 C19 CONECT C19 3 O18 C20 C27 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 CL2 C23 CONECT CL2 1 C21 CONECT C23 3 C21 C24 H23 CONECT C24 3 C23 C27 C25 CONECT C27 3 C19 C24 H27 CONECT C25 2 C24 N26 CONECT N26 1 C25 CONECT C28 3 C12 C17 F29 CONECT F29 1 C28 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H07 1 N07 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H27 1 C27 CONECT H23 1 C23 END HET WHU 40 HETNAM WHU 2-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy) HETNAM 2 WHU -2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5- HETNAM 3 WHU carboxamide FORMUL WHU C18 H11 Br1 Cl2 F1 N5 O2 RESIDUE WHW 49 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 1 C12 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 C13 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O3 C11 C13 CONECT C13 4 C9 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO2 1 O2 END HET WHW 49 HETNAM WHW 9S,13R-12-OXOPHYTODIENOIC ACID FORMUL WHW C18 H28 O3 RESIDUE WI2 44 CONECT CAL 4 CAJ NAX HAL1 HAL2 CONECT CAJ 4 CAL CAW HAJ1 HAJ2 CONECT CAW 4 CAJ CAQ CAK HAW CONECT CAQ 3 CAW OAD OAC CONECT OAD 1 CAQ CONECT OAC 2 CAQ HAC CONECT CAK 4 CAW CAM HAK1 HAK2 CONECT CAM 4 CAK NAX HAM1 HAM2 CONECT NAX 3 CAL CAM CAV CONECT CAV 3 NAX NAO CAR CONECT NAO 2 CAV CAU CONECT CAR 3 CAV NAB NAN CONECT NAB 3 CAR HAB1 HAB2 CONECT NAN 2 CAR CAH CONECT CAH 3 NAN CAU HAH CONECT CAU 3 NAO CAH CAT CONECT CAT 3 CAU CAI CAG CONECT CAI 3 CAT CAS HAI CONECT CAG 3 CAT CAE HAG CONECT CAE 3 CAG CAF HAE CONECT CAF 3 CAE CAS HAF CONECT CAS 3 CAI CAF OAP CONECT OAP 2 CAS CAA CONECT CAA 4 OAP HAA1 HAA2 HAA3 CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAW 1 CAW CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAC 1 OAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET WI2 44 HETNAM WI2 1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4 HETNAM 2 WI2 -carboxylic acid FORMUL WI2 C17 H20 N4 O3 RESIDUE WI4 29 CONECT CL 1 CAJ CONECT CAJ 3 CL CAI CAK CONECT CAI 3 CAJ CAA HAI CONECT CAA 3 CAI CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAK HAC CONECT CAK 3 CAJ CAC NAL CONECT NAL 3 CAK CAM H10 CONECT CAM 3 NAL NAN NAD CONECT NAN 2 CAM CAO CONECT NAD 2 CAM CAE CONECT CAE 3 NAD NAF HAE CONECT NAF 2 CAE CAO CONECT CAO 3 NAN NAF NAP CONECT NAP 3 CAO CAQ CAG CONECT CAQ 3 NAP CAR HAQ CONECT CAR 3 CAQ CAH HAR CONECT CAH 3 CAR CAG HAH CONECT CAG 3 NAP CAH HAG CONECT HAI 1 CAI CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAQ 1 CAQ CONECT HAG 1 CAG CONECT HAR 1 CAR CONECT HAH 1 CAH CONECT H10 1 NAL END HET WI4 29 HETNAM WI4 N-(2-chlorophenyl)-4-pyrrol-1-yl-1,3,5-triazin-2-amine FORMUL WI4 C13 H10 Cl1 N5 RESIDUE WIA 25 CONECT C1 4 O1 C2 O5 H1 CONECT CM 4 O1 HMC1 HMC2 HMC3 CONECT O1 2 C1 CM CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 S1 H6 CONECT S1 1 C6 CONECT H1 1 C1 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 END HET WIA 25 HETNAM WIA METHYL(6S)-1-THIO-L-MANNO-HEXODIALDO-6,2-PYRANOSIDE FORMUL WIA C7 H12 O5 S1 RESIDUE WIN 75 CONECT C1D 4 C2C H1D H1DA H1DB CONECT C2C 4 C1D C1E C1V H2C CONECT C1E 4 C2C H1E H1EA H1EB CONECT C1V 3 C2C C1B C1N CONECT C1B 4 C1V H1B H1BA H1BB CONECT C1N 3 C1V C1W H1N CONECT C1W 3 C1N O1G O1T CONECT O1G 1 C1W CONECT O1T 2 C1W C2F CONECT C2F 4 O1T C2K C1Z H2F CONECT C2K 4 C2F C2M C2L H2K CONECT C2M 4 C2K C1O C2J C2G CONECT C1O 4 C2M O1S H1O H1OA CONECT O1S 2 C1O C2L CONECT C2L 4 C2K O1S C2A C2E CONECT C2A 3 C2L O1J O1R CONECT O1J 1 C2A CONECT O1R 2 C2A C1A CONECT C1A 4 O1R H1A H1AA H1AB CONECT C2E 4 C2L O1M C2D H2E CONECT O1M 2 C2E HO1M CONECT C2D 4 C2E O1L C2J H2D CONECT O1L 2 C2D HO1L CONECT C2J 4 C2M C2D C2I H2J CONECT C2I 4 C2J C1F C1P C2H CONECT C1F 4 C2I H1F H1FA H1FB CONECT C1P 4 C2I C1X H1P H1PA CONECT C1X 3 C1P O1H C2B CONECT O1H 1 C1X CONECT C2B 3 C1X O1K C1Y CONECT O1K 2 C2B H35 CONECT C1Y 3 C2B C1C C2H CONECT C1C 4 C1Y H1C H1CA H36 CONECT C2H 4 C2I C1Y C1Q H2H CONECT C1Q 4 C2H C2G H1Q H1QA CONECT C2G 4 C2M C1Q O1U H2G CONECT O1U 2 C2G C1Z CONECT C1Z 3 C2F O1U O1I CONECT O1I 1 C1Z CONECT H1D 1 C1D CONECT H1DA 1 C1D CONECT H1DB 1 C1D CONECT H2C 1 C2C CONECT H1E 1 C1E CONECT H1EA 1 C1E CONECT H1EB 1 C1E CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT H1N 1 C1N CONECT H2F 1 C2F CONECT H2K 1 C2K CONECT H1O 1 C1O CONECT H1OA 1 C1O CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H2E 1 C2E CONECT HO1M 1 O1M CONECT H2D 1 C2D CONECT HO1L 1 O1L CONECT H2J 1 C2J CONECT H1F 1 C1F CONECT H1FA 1 C1F CONECT H1FB 1 C1F CONECT H1P 1 C1P CONECT H1PA 1 C1P CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H2H 1 C2H CONECT H1Q 1 C1Q CONECT H1QA 1 C1Q CONECT H2G 1 C2G CONECT H35 1 O1K CONECT H36 1 C1C END HET WIN 75 HETSYN WIN Bruceantin, Picras-3-en-21-oic acid, (11beta,12alpha,15 HETSYN 2 WIN beta)-15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epo HETSYN 3 WIN xy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic acid HETSYN 4 WIN methyl ester HETNAM WIN methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13be HETNAM 2 WIN ta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,1 HETNAM 3 WIN 1,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oa HETNAM 4 WIN te FORMUL WIN C28 H36 O11 RESIDUE WJ1 21 CONECT O2 2 C9 H1 CONECT C9 3 O2 O1 C8 CONECT O1 1 C9 CONECT C8 4 C9 CL1 C7 H2 CONECT CL1 1 C8 CONECT C7 4 C8 C6 H3 H4 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H5 CONECT C5 3 C6 C4 H6 CONECT C4 3 C5 C3 H7 CONECT C3 3 C4 C2 H8 CONECT C2 3 C1 C3 H9 CONECT H1 1 O2 CONECT H2 1 C8 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C1 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C3 CONECT H9 1 C2 END HET WJ1 21 HETNAM WJ1 (S)-2-chloro-3-phenylpropanoic acid FORMUL WJ1 C9 H9 Cl1 O2 RESIDUE WJ2 21 CONECT CL1 1 C02 CONECT C02 4 CL1 C03 C06 H1 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H2 CONECT O05 1 C03 CONECT C06 4 C02 C07 H3 H4 CONECT C07 3 C06 C08 C12 CONECT C08 3 C07 C09 H5 CONECT C09 3 C08 C10 H6 CONECT C10 3 C09 C11 H7 CONECT C11 3 C10 C12 H8 CONECT C12 3 C07 C11 H9 CONECT H1 1 C02 CONECT H2 1 O04 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 C08 CONECT H6 1 C09 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C12 END HET WJ2 21 HETNAM WJ2 (2R)-2-chloro-3-phenylpropanoic acid FORMUL WJ2 C9 H9 Cl1 O2 RESIDUE WLL 35 CONECT C19 3 C20 C18 H1 CONECT C20 3 C19 C15 H2 CONECT C18 3 C19 C17 H3 CONECT C10 3 C9 C6 H4 CONECT C16 3 C15 C17 H5 CONECT C9 3 C10 S8 H6 CONECT C6 3 C10 C7 C4 CONECT C15 3 C20 C16 C14 CONECT C17 3 C18 C16 O21 CONECT C7 3 C6 N1 S8 CONECT C4 3 C6 N3 O5 CONECT C2 3 C11 N1 N3 CONECT C11 3 C2 N13 O12 CONECT C22 4 O21 H7 H8 H9 CONECT C14 4 C15 N13 H10 H11 CONECT N1 2 C7 C2 CONECT N3 3 C4 C2 H12 CONECT N13 3 C11 C14 H13 CONECT O5 1 C4 CONECT O12 1 C11 CONECT O21 2 C17 C22 CONECT S8 2 C9 C7 CONECT H1 1 C19 CONECT H2 1 C20 CONECT H3 1 C18 CONECT H4 1 C10 CONECT H5 1 C16 CONECT H6 1 C9 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 N3 CONECT H13 1 N13 END HET WLL 35 HETNAM WLL N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrim HETNAM 2 WLL idine-2-carboxamide FORMUL WLL C15 H13 N3 O3 S1 RESIDUE WLM 55 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 O6 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 N8 O9 CONECT C5 3 C2 C10 H5 CONECT O6 2 C2 C11 CONECT C7 3 C3 C10 CL CONECT N8 3 C4 C13 H8 CONECT O9 1 C4 CONECT C10 3 C5 C7 H10 CONECT C11 4 O6 H111 H112 H113 CONECT CL 1 C7 CONECT C13 4 N8 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 C18 H16 CONECT C17 3 C15 C19 H17 CONECT C18 3 C16 C20 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C18 C19 S21 CONECT S21 4 C20 N22 O23 O24 CONECT N22 3 S21 C25 H22 CONECT O23 1 S21 CONECT O24 1 S21 CONECT C25 3 N22 S26 N27 CONECT S26 2 C25 C28 CONECT N27 2 C25 N29 CONECT C28 3 S26 N29 C30 CONECT N29 2 N27 C28 CONECT C30 4 C28 C31 C32 H30 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C30 H321 H322 H323 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 N22 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET WLM 55 HETNAM WLM 5-CHLORO-2-METHOXY-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADI HETNAM 2 WLM AZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]BENZAMIDE FORMUL WLM C21 H23 Cl1 N4 O4 S2 RESIDUE WLU 26 CONECT N 3 CN CA H1 CONECT CN 4 N H3 H4 H5 CONECT CA 4 N CB C H6 CONECT CB 4 CA CG H7 H8 CONECT CG 4 CB CG1 CG2 H9 CONECT CG1 4 CG O4 H10 H11 CONECT O4 2 CG1 H12 CONECT CG2 4 CG H13 H14 H15 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H16 CONECT H1 1 N CONECT H3 1 CN CONECT H4 1 CN CONECT H5 1 CN CONECT H6 1 CA CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CG CONECT H10 1 CG1 CONECT H11 1 CG1 CONECT H12 1 O4 CONECT H13 1 CG2 CONECT H14 1 CG2 CONECT H15 1 CG2 CONECT H16 1 OXT END HET WLU 26 HETNAM WLU (4R)-5-hydroxy-N-methyl-L-leucine FORMUL WLU C7 H15 N1 O3 RESIDUE WM9 38 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N3 O7 C9 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N8 CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 O7 H61C H62C CONECT O7 2 C2 C6 CONECT N8 3 C4 H81N H82N CONECT C9 3 C2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 3 C9 C13 H14 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 CL CONECT C20 3 C15 C19 H20 CONECT CL 1 C19 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H81N 1 N8 CONECT H82N 1 N8 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H18 1 C18 END HET WM9 38 HETNAM WM9 (2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro- HETNAM 2 WM9 1,3-oxazin-4-amine FORMUL WM9 C17 H17 Cl1 N2 O1 RESIDUE WMJ 48 CONECT OAD 1 CAX CONECT CAX 3 OAD NAQ NBC CONECT NAQ 3 CAX CAW HAQ CONECT CAW 3 NAQ OAC CAT CONECT OAC 1 CAW CONECT CAT 3 CAW CAA CAL CONECT CAA 4 CAT HAA1 HAA2 HAA3 CONECT CAL 3 CAT NBC HAL CONECT NBC 3 CAX CAL CBA CONECT CBA 4 NBC OAR CAN HBA CONECT OAR 2 CBA CAZ CONECT CAN 4 CBA CAY HAN1 HAN2 CONECT CAY 4 CAN OAE CAZ HAY CONECT OAE 2 CAY HAE CONECT CAZ 4 OAR CAY CAM HAZ CONECT CAM 4 CAZ NAO HAM1 HAM2 CONECT NAO 3 CAM CAS HAO CONECT CAS 3 NAO OAB NAP CONECT OAB 1 CAS CONECT NAP 3 CAS CAU HAP CONECT CAU 3 NAP CAI CAH CONECT CAI 3 CAU CAK HAI CONECT CAK 3 CAI CAV HAK CONECT CAH 3 CAU CAJ HAH CONECT CAJ 3 CAH CAV HAJ CONECT CAV 3 CAK CAJ NBB CONECT NBB 3 CAV OAG OAF CONECT OAG 1 NBB CONECT OAF 1 NBB CONECT HAQ 1 NAQ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAL 1 CAL CONECT HBA 1 CBA CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAE 1 OAE CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO 1 NAO CONECT HAP 1 NAP CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAJ 1 CAJ END HET WMJ 48 HETNAM WMJ 1-[[(2R,3S,5S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimi HETNAM 2 WMJ din-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]-3-(4-nitrophen HETNAM 3 WMJ yl)urea FORMUL WMJ C17 H19 N5 O7 RESIDUE WMP 64 CONECT CAI 3 CAG CBA H1 CONECT CAG 3 CAI CAF H2 CONECT CAF 3 CAG CAH H3 CONECT CAH 3 CAF CAJ H4 CONECT CAJ 3 CAH CBA H5 CONECT CBA 3 CAI CAJ CBG CONECT CBG 4 CBA OAB CBB H6 CONECT OAB 2 CBG H7 CONECT CBB 3 CBG CAN CAK CONECT CAN 3 CBB CBD H8 CONECT CBD 3 CAN CBC BA CONECT CAK 3 CBB CAL H9 CONECT CAL 3 CAK CBC H10 CONECT CBC 3 CBD CAL CAP CONECT CAP 4 CBC OAU H11 H12 CONECT OAU 2 CAP BA CONECT BA 4 CBD OAU O3' O2' CONECT O3' 2 BA C3' CONECT O2' 2 BA C2' CONECT C2' 4 O2' C3' C1' H13 CONECT C3' 4 O3' C2' C4' H14 CONECT C4' 4 C3' C5' O4' H15 CONECT C5' 4 C4' O5' H16 H17 CONECT O5' 2 C5' PBM CONECT PBM 4 O5' OAD OAE OAC CONECT OAD 1 PBM CONECT OAE 2 PBM H18 CONECT OAC 2 PBM H19 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H20 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H21 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H23 H24 CONECT H1 1 CAI CONECT H2 1 CAG CONECT H3 1 CAF CONECT H4 1 CAH CONECT H5 1 CAJ CONECT H6 1 CBG CONECT H7 1 OAB CONECT H8 1 CAN CONECT H9 1 CAK CONECT H10 1 CAL CONECT H11 1 CAP CONECT H12 1 CAP CONECT H13 1 C2' CONECT H14 1 C3' CONECT H15 1 C4' CONECT H16 1 C5' CONECT H17 1 C5' CONECT H18 1 OAE CONECT H19 1 OAC CONECT H20 1 C1' CONECT H21 1 C8 CONECT H22 1 C2 CONECT H23 1 N6 CONECT H24 1 N6 END HET WMP 64 HETNAM WMP [(1R,5R,6R,8S)-6-(6-aminopurin-9-yl)-3'-[(R)-oxidanyl(p HETNAM 2 WMP henyl)methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3. HETNAM 3 WMP 0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1,3,5 HETNAM 4 WMP -triene]-8-yl]methyl dihydrogen phosphate FORMUL WMP C24 H24 B1 N5 O9 P1 1- RESIDUE WO2 82 CONECT O1 2 W7 W8 CONECT O2 2 W3 W4 CONECT O3 2 W11 W12 CONECT O4 2 W5 W6 CONECT O5 2 W1 W2 CONECT O6 2 W9 W10 CONECT O7 2 W1 W5 CONECT O8 2 W3 W11 CONECT O9 2 W7 W9 CONECT O10 2 W11 W16 CONECT O11 2 W3 W16 CONECT O12 2 W9 W18 CONECT O13 2 W7 W18 CONECT O14 2 W1 W9 CONECT O15 2 W3 W7 CONECT O16 2 W5 W11 CONECT O17 2 W16 W17 CONECT O18 2 W17 W18 CONECT O19 2 W16 W18 CONECT O20 1 W9 CONECT O21 1 W1 CONECT O22 1 W5 CONECT O23 1 W11 CONECT O24 1 W3 CONECT O25 1 W7 CONECT O26 1 W18 CONECT O27 1 W17 CONECT O28 2 W2 W6 CONECT O29 2 W4 W12 CONECT O30 2 W8 W10 CONECT O31 2 W2 W14 CONECT O32 2 W6 W14 CONECT O33 2 W12 W13 CONECT O34 2 W4 W13 CONECT O35 2 W10 W15 CONECT O36 2 W8 W15 CONECT O37 2 W2 W10 CONECT O38 2 W4 W8 CONECT O39 2 W6 W12 CONECT O40 2 W13 W14 CONECT O41 2 W14 W15 CONECT O42 2 W13 W15 CONECT O43 1 W10 CONECT O44 1 W2 CONECT O45 1 W6 CONECT O46 1 W12 CONECT O47 1 W4 CONECT O48 1 W8 CONECT O49 1 W15 CONECT O50 1 W14 CONECT O51 1 W13 CONECT O52 2 W1 W17 CONECT O53 2 W5 W17 CONECT O54 1 W16 CONECT P1 4 OP1 OP2 OP3 OP4 CONECT OP1 3 W5 W11 P1 CONECT OP2 3 W3 W7 P1 CONECT OP3 3 W1 W9 P1 CONECT OP4 4 W16 W17 W18 P1 CONECT P2 4 OP5 OP6 OP7 OP8 CONECT OP5 3 W6 W12 P2 CONECT OP6 3 W4 W8 P2 CONECT OP7 3 W2 W10 P2 CONECT OP8 4 W13 W14 W15 P2 END HET WO2 82 HETNAM WO2 OCTADECATUNGSTENYL DIPHOSPHATE FORMUL WO2 O62 P2 W18 RESIDUE WO3 16 CONECT O 3 WA WB WC CONECT O1A 1 WA CONECT O2A 1 WA CONECT O3A 2 WA WB CONECT O4A 1 WA CONECT O1B 1 WB CONECT O2B 1 WB CONECT O3B 2 WB WC CONECT O4B 1 WB CONECT O1C 1 WC CONECT O2C 1 WC CONECT O3C 2 WA WC CONECT O4C 1 WC END HET WO3 16 HETNAM WO3 TRI-TUNGSTEN(VI) OXIDE COMPLEX FORMUL WO3 O13 W3 RESIDUE WO4 5 CONECT W 4 O1 O2 O3 O4 CONECT O1 1 W CONECT O2 1 W CONECT O3 1 W CONECT O4 1 W END HET WO4 5 HETNAM WO4 TUNGSTATE(VI)ION FORMUL WO4 O4 W1 2- RESIDUE WO5 11 CONECT O1 2 W H1 CONECT O2 2 W H2 CONECT O3 2 W H3 CONECT O4 2 W H4 CONECT O5 2 W H5 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 O4 CONECT H5 1 O5 END HET WO5 11 HETNAM WO5 TUNGSTATE(VI) ION FORMUL WO5 H5 O5 W1 RESIDUE WO6 5 CONECT W 4 O1 O2 O3 O4 CONECT O1 1 W CONECT O2 1 W CONECT O3 1 W CONECT O4 1 W END HET WO6 5 HETNAM WO6 trioxido(oxo)tungsten FORMUL WO6 O4 W1 3- RESIDUE WOC 20 CONECT OAG 2 CAJ HOAG CONECT CAJ 3 OAG CAK OAM CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAN CAQ CAR CONECT OAM 1 CAJ CONECT CAN 3 CAL OAO OAP CONECT OAO 2 CAN HOAO CONECT OAP 1 CAN CONECT CAQ 4 CAL HAQ HAQA HAQB CONECT CAR 4 CAL HAR HARA HARB CONECT HOAG 1 OAG CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HOAO 1 OAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR END HET WOC 20 HETNAM WOC 2,2-dimethylbutanedioic acid FORMUL WOC C6 H10 O4 RESIDUE WOE 26 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 CL1 N13 CONECT CL1 1 C11 CONECT N13 2 C11 C14 CONECT C14 3 N13 N15 N16 CONECT N15 3 C14 H151 H152 CONECT N16 2 C9 C14 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H151 1 N15 CONECT H152 1 N15 END HET WOE 26 HETNAM WOE 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE FORMUL WOE C11 H10 Cl1 N3 O1 RESIDUE WOP 60 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 C8 H4 CONECT C5 3 C2 C9 H5 CONECT C6 3 C2 C10 H6 CONECT C7 3 C3 C14 H7 CONECT C8 3 C4 C14 H8 CONECT C9 3 C5 C15 H9 CONECT C10 3 C6 C15 H10 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C17 H12 CONECT C13 3 C16 C18 C19 CONECT C14 3 C7 C8 C24 CONECT C15 3 C9 C10 C26 CONECT C16 3 C11 C13 C25 CONECT C17 3 C12 C18 O34 CONECT C18 3 C13 C17 O35 CONECT C19 3 C13 O30 O31 CONECT C20 3 C26 N27 O32 CONECT C21 3 N28 N29 O33 CONECT C22 4 O34 O35 H221 H222 CONECT C23 4 N29 H231 H232 H233 CONECT C24 4 C14 N27 H241 H242 CONECT C25 4 C16 N29 H251 H252 CONECT C26 4 C15 C20 N28 H26 CONECT N27 3 C20 C24 H27 CONECT N28 3 C21 C26 H28 CONECT N29 3 C21 C23 C25 CONECT O30 1 C19 CONECT O31 2 C19 H31 CONECT O32 1 C20 CONECT O33 1 C21 CONECT O34 2 C17 C22 CONECT O35 2 C18 C22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H31 1 O31 CONECT H27 1 N27 CONECT H28 1 N28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET WOP 60 HETNAM WOP 5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylme HETNAM 2 WOP thyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxo HETNAM 3 WOP le-4-carboxylic acid FORMUL WOP C26 H25 N3 O6 RESIDUE WOW 49 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 C08 CONECT C08 4 C07 N09 H08 H08A CONECT N09 3 C08 C10 C19 CONECT C10 4 N09 C11 C14 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 C14 S15 CONECT C14 4 C10 N13 H14 H14A CONECT S15 4 N13 C16 O17 O18 CONECT C16 4 S15 H16 H16A H16B CONECT O17 1 S15 CONECT O18 1 S15 CONECT C19 3 N09 C20 C27 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C25 CONECT C23 2 C22 N24 CONECT N24 1 C23 CONECT C25 3 C22 CL26 C27 CONECT CL26 1 C25 CONECT C27 3 C19 C25 H27 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H27 1 C27 END HET WOW 49 HETNAM WOW 2-chloro-4-{(2-methylbenzyl)[(3S)-1-(methylsulfonyl)pyr HETNAM 2 WOW rolidin-3-yl]amino}benzonitrile FORMUL WOW C20 H22 Cl1 N3 O2 S1 RESIDUE WP5 40 CONECT CAP 4 OAO HAP1 HAP2 HAP3 CONECT OAO 2 CAP C CONECT C 3 OAO O CA CONECT O 1 C CONECT CA 4 C N HA1C HA2C CONECT N 3 CA CAU CAK CONECT CAU 3 N CAW NAT CONECT CAW 4 CAU HAW1 HAW2 HAW3 CONECT NAT 2 CAU CAS CONECT CAS 3 NAT CAR CAJ CONECT CAR 3 CAS CAQ HAR CONECT CAQ 3 CAR CAH HAQ CONECT CAH 3 CAQ BRA CAI CONECT BRA 1 CAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAS CAI CAK CONECT CAK 4 N CAJ CAE HAK CONECT CAE 3 CAK CAF CAD CONECT CAF 3 CAE CAC HAF CONECT CAC 3 CAF CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAD HAA CONECT CAD 3 CAE CAA HAD CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAP3 1 CAP CONECT HA1C 1 CA CONECT HA2C 1 CA CONECT HAK 1 CAK CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAA 1 CAA END HET WP5 40 HETNAM WP5 METHYL [(4S)-6-BROMO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)- HETNAM 2 WP5 YL]ACETATE FORMUL WP5 C18 H17 Br1 N2 O2 RESIDUE WP6 44 CONECT CAD 3 CAA CAE HAD CONECT CAA 3 CAD CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAF HAC CONECT CAF 3 CAC CAE HAF CONECT CAE 3 CAD CAF CAM CONECT CAM 4 CAE CAL NAN HAM CONECT CAL 3 CAM CAK CAT CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAK CL CAR CONECT CL 1 CAJ CONECT CAR 3 CAJ CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAL CAS NAU CONECT NAU 2 CAT CAV CONECT CAV 3 NAU CAW NAN CONECT CAW 4 CAV HAW1 HAW2 HAW3 CONECT NAN 3 CAM CAV CAO CONECT CAO 4 NAN CAP HAO1 HAO2 CONECT CAP 3 CAO CAX CAG CONECT CAX 3 CAP CAY HAX CONECT CAY 3 CAX CAQ HAY CONECT CAQ 3 CAY CAH HAQ CONECT CAH 3 CAQ CAG HAH CONECT CAG 3 CAP CAH HAG CONECT HAD 1 CAD CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAX 1 CAX CONECT HAG 1 CAG CONECT HAY 1 CAY CONECT HAQ 1 CAQ CONECT HAH 1 CAH END HET WP6 44 HETNAM WP6 (4S)-3-BENZYL-6-CHLORO-2-METHYL-4-PHENYL-3,4-DIHYDROQUI HETNAM 2 WP6 NAZOLINE FORMUL WP6 C22 H19 Cl1 N2 RESIDUE WP7 60 CONECT CAD 3 CAA CAE HAD CONECT CAA 3 CAD CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAF HAC CONECT CAF 3 CAC CAE HAF CONECT CAE 3 CAD CAF CAN CONECT CAN 4 CAE CAM NAO HAN CONECT CAM 3 CAN CAL CAZ CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAL CLA CAX CONECT CLA 1 CAK CONECT CAX 3 CAK CAY HAX CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAM CAY NBA CONECT NBA 2 CAZ CBB CONECT CBB 3 NBA CBC NAO CONECT CBC 4 CBB HBC1 HBC2 HBC3 CONECT NAO 3 CAN CBB CAP CONECT CAP 4 NAO CAQ HAP1 HAP2 CONECT CAQ 4 CAP NAR HAQ1 HAQ2 CONECT NAR 3 CAQ CAG CBD CONECT CAG 4 NAR CAH HAG1 HAG2 CONECT CAH 4 CAG NAS HAH1 HAH2 CONECT CBD 4 NAR CBE HBD1 HBD2 CONECT CBE 4 CBD NAS HBE1 HBE2 CONECT NAS 3 CAH CBE CAT CONECT CAT 3 NAS OAI CAU CONECT OAI 1 CAT CONECT CAU 3 CAT CBF OAV CONECT CBF 3 CAU CBG HBF CONECT CBG 3 CBF CAW HBG CONECT CAW 3 CBG OAV HAW CONECT OAV 2 CAU CAW CONECT HAD 1 CAD CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HAW 1 CAW END HET WP7 60 HETNAM WP7 (4S)-6-CHLORO-3-{2-[4-(FURAN-2-YLCARBONYL)PIPERAZIN-1-Y HETNAM 2 WP7 L]ETHYL}-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE FORMUL WP7 C26 H27 Cl1 N4 O2 RESIDUE WPA 27 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT CB 4 CA OB CG H5 CONECT OB 2 CB CB1 CONECT CB1 4 OB H6 H7 H8 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H9 CONECT CE1 3 CD1 CZ H10 CONECT CZ 3 CE1 CE2 H11 CONECT CE2 3 CZ CD2 H12 CONECT CD2 3 CG CE2 H13 CONECT O 1 C CONECT OXT 2 C H14 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB1 CONECT H7 1 CB1 CONECT H8 1 CB1 CONECT H9 1 CD1 CONECT H10 1 CE1 CONECT H11 1 CZ CONECT H12 1 CE2 CONECT H13 1 CD2 CONECT H14 1 OXT END HET WPA 27 HETNAM WPA (betaR)-beta-methoxy-L-phenylalanine FORMUL WPA C10 H13 N1 O3 RESIDUE WPC 57 CONECT C24 3 C23 C6 H1 CONECT C23 3 C24 C22 H2 CONECT C22 3 C23 C21 H3 CONECT C21 3 C22 C5 H4 CONECT C6 3 C24 C7 C5 CONECT C7 3 C6 N3 N2 CONECT N3 2 C7 C4 CONECT C4 3 N3 C1 N1 CONECT C1 3 C4 C25 C2 CONECT C25 3 C1 C26 H5 CONECT C26 3 C25 C27 H6 CONECT C27 3 C26 C28 H7 CONECT C28 3 C27 C2 H8 CONECT C2 3 C1 C28 C3 CONECT N2 3 C7 C8 FE CONECT N6 3 C16 C15 FE CONECT N4 3 C11 C12 FE CONECT N1 3 C4 C3 FE CONECT C3 3 C2 N1 N7 CONECT N7 2 C3 C16 CONECT C16 3 N6 N7 C13 CONECT C5 3 C21 C6 C8 CONECT C8 3 N2 C5 N5 CONECT N5 2 C8 C11 CONECT C11 3 N4 N5 C10 CONECT C10 3 C11 C20 C9 CONECT C20 3 C10 C19 H9 CONECT C19 3 C20 C18 H10 CONECT C18 3 C19 C17 H11 CONECT C17 3 C18 C9 H12 CONECT C9 3 C10 C17 C12 CONECT C12 3 N4 C9 N8 CONECT N8 2 C12 C15 CONECT C15 3 N6 N8 C14 CONECT C14 3 C15 C32 C13 CONECT C32 3 C14 C31 H13 CONECT C13 3 C16 C14 C29 CONECT C29 3 C13 C30 H14 CONECT C30 3 C29 C31 H15 CONECT C31 3 C32 C30 H16 CONECT FE 4 N2 N6 N4 N1 CONECT H1 1 C24 CONECT H2 1 C23 CONECT H3 1 C22 CONECT H4 1 C21 CONECT H5 1 C25 CONECT H6 1 C26 CONECT H7 1 C27 CONECT H8 1 C28 CONECT H9 1 C20 CONECT H10 1 C19 CONECT H11 1 C18 CONECT H12 1 C17 CONECT H13 1 C32 CONECT H14 1 C29 CONECT H15 1 C30 CONECT H16 1 C31 END HET WPC 57 HETSYN WPC Phthalocyanine containing Fe HETNAM WPC [29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~ HETNAM 2 WPC ,N~32~]iron FORMUL WPC C32 H16 Fe1 N8 2+ RESIDUE WPE 48 CONECT CAD 3 CAA CAE HAD CONECT CAA 3 CAD CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAF HAC CONECT CAF 3 CAC CAE HAF CONECT CAE 3 CAD CAF CAK CONECT CAK 4 CAE CAJ NAL HAK CONECT CAJ 3 CAK CAI CAT CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAI CL CAR CONECT CL 1 CAH CONECT CAR 3 CAH CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAJ CAS NAU CONECT NAU 2 CAT CAV CONECT CAV 3 NAU CAW NAL CONECT CAW 4 CAV HAW1 HAW2 HAW3 CONECT NAL 3 CAK CAV CAM CONECT CAM 4 NAL CAN HAM1 HAM2 CONECT CAN 4 CAM NAO HAN1 HAN2 CONECT NAO 3 CAN CAP HAO CONECT CAP 3 NAO OAQ CAY CONECT OAQ 1 CAP CONECT CAY 3 CAP CAX OAZ CONECT CAX 3 CAY CBA HAX CONECT CBA 3 CAX CBB HBA CONECT CBB 3 CBA OAZ HBB CONECT OAZ 2 CAY CBB CONECT HAD 1 CAD CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAW3 1 CAW CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO 1 NAO CONECT HAX 1 CAX CONECT HBA 1 CBA CONECT HBB 1 CBB END HET WPE 48 HETNAM WPE N-{2-[(4S)-6-CHLORO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-Y HETNAM 2 WPE L]ETHYL}FURAN-2-CARBOXAMIDE FORMUL WPE C22 H20 Cl1 N3 O2 RESIDUE WPF 51 CONECT CAR 4 NAQ HAR1 HAR2 HAR3 CONECT NAQ 3 CAR CAY CAP CONECT CAY 4 NAQ HAY1 HAY2 HAY3 CONECT CAP 4 NAQ CAO HAP1 HAP2 CONECT CAO 4 CAP CAN HAO1 HAO2 CONECT CAN 4 CAO NAM HAN1 HAN2 CONECT NAM 3 CAN CAW CAL CONECT CAW 3 NAM CAX NAV CONECT CAX 4 CAW HAX1 HAX2 HAX3 CONECT NAV 2 CAW CAU CONECT CAU 3 NAV CAT CAK CONECT CAT 3 CAU CAS HAT CONECT CAS 3 CAT CAI HAS CONECT CAI 3 CAS CL1 CAJ CONECT CL1 1 CAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAU CAJ CAL CONECT CAL 4 NAM CAK CAF HAL CONECT CAF 3 CAL CAG CAE CONECT CAG 3 CAF CAD HAG CONECT CAD 3 CAG CAC HAD CONECT CAC 3 CAD CAA CAB CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAB 3 CAC CAE HAB CONECT CAE 3 CAF CAB HAE CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL 1 CAL CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAT 1 CAT CONECT HAS 1 CAS CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB 1 CAB END HET WPF 51 HETNAM WPF 3-[(4S)-6-CHLORO-2-METHYL-4-(4-METHYLPHENYL)QUINAZOLIN- HETNAM 2 WPF 3(4H)-YL]-N,N-DIMETHYLPROPAN-1-AMINE FORMUL WPF C21 H26 Cl1 N3 RESIDUE WPH 72 CONECT C35 4 N36 H1 H2 H3 CONECT N36 3 C35 C39 C37 CONECT C39 4 N36 H5 H6 H7 CONECT C37 4 N36 C38 H8 H9 CONECT C38 4 C37 O34 H10 H11 CONECT O34 2 C38 C9 CONECT C9 3 O34 C10 C8 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 C6 H13 CONECT C8 3 C9 C7 H14 CONECT C7 3 C8 C6 H15 CONECT C6 3 C11 C7 C2 CONECT C2 3 C6 O3 C1 CONECT O3 2 C2 C4 CONECT C1 3 C2 C5 H16 CONECT C5 3 C1 C4 C15 CONECT C4 3 O3 C5 N12 CONECT N12 2 C4 C13 CONECT C13 3 N12 N14 H17 CONECT N14 2 C13 C15 CONECT C15 3 C5 N14 N40 CONECT N40 3 C15 C16 H18 CONECT C16 4 N40 C17 H19 H20 CONECT C17 4 C16 C18 H21 H22 CONECT C18 3 C17 C23 C19 CONECT C23 3 C18 C22 H23 CONECT C22 3 C23 C21 H24 CONECT C19 3 C18 C20 H25 CONECT C20 3 C19 C21 H26 CONECT C21 3 C22 C20 N24 CONECT N24 3 C21 C25 H27 CONECT C25 3 N24 O33 N26 CONECT O33 1 C25 CONECT N26 3 C25 C27 H28 CONECT C27 3 N26 C28 C32 CONECT C28 3 C27 C29 H29 CONECT C29 3 C28 C30 H30 CONECT C30 3 C29 C31 H31 CONECT C31 3 C30 C32 H32 CONECT C32 3 C27 C31 H33 CONECT H1 1 C35 CONECT H2 1 C35 CONECT H3 1 C35 CONECT H5 1 C39 CONECT H6 1 C39 CONECT H7 1 C39 CONECT H8 1 C37 CONECT H9 1 C37 CONECT H10 1 C38 CONECT H11 1 C38 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C8 CONECT H15 1 C7 CONECT H16 1 C1 CONECT H17 1 C13 CONECT H18 1 N40 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H23 1 C23 CONECT H24 1 C22 CONECT H25 1 C19 CONECT H26 1 C20 CONECT H27 1 N24 CONECT H28 1 N26 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 C30 CONECT H32 1 C31 CONECT H33 1 C32 END HET WPH 72 HETNAM WPH 1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3 HETNAM 2 WPH -d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea FORMUL WPH C31 H32 N6 O3 RESIDUE WPI 89 CONECT C1 3 C2 C3 O4 CONECT C2 3 C1 C5 O6 CONECT C3 3 C1 C7 O8 CONECT O4 2 C1 C9 CONECT C5 3 C2 C10 H1 CONECT O6 2 C2 C11 CONECT C7 3 C3 C10 H2 CONECT O8 2 C3 C12 CONECT C9 4 O4 H3 H4 H5 CONECT C10 3 C5 C7 C13 CONECT C11 4 O6 H6 H7 H8 CONECT C12 4 O8 H9 H10 H11 CONECT C13 3 C10 C14 H12 CONECT C14 3 C13 C16 H14 CONECT C16 4 C14 C18 H16 H17 CONECT C18 4 C16 C19 H18 H19 CONECT C19 4 C18 N20 H20 H21 CONECT N20 3 C19 C21 C22 CONECT C21 4 N20 C23 H23 H24 CONECT C22 4 N20 C24 H25 H26 CONECT C23 4 C21 N25 H27 H28 CONECT C24 4 C22 C26 H29 H30 CONECT N25 3 C23 C26 C27 CONECT C26 4 C24 N25 H32 H33 CONECT C27 4 N25 C28 H34 H35 CONECT C28 4 C27 C29 H36 H37 CONECT C29 4 C28 C30 H38 H39 CONECT C30 3 C29 C31 H40 CONECT C31 3 C30 C33 H42 CONECT C33 3 C31 C35 C36 CONECT C35 3 C33 C37 H44 CONECT C36 3 C33 C38 H45 CONECT C37 3 C35 C39 O40 CONECT C38 3 C36 C39 O41 CONECT C39 3 C37 C38 O42 CONECT O40 2 C37 C43 CONECT O41 2 C38 C44 CONECT O42 2 C39 C45 CONECT C43 4 O40 H46 H47 H48 CONECT C44 4 O41 H49 H50 H51 CONECT C45 4 O42 H52 H53 H54 CONECT H1 1 C5 CONECT H2 1 C7 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H27 1 C23 CONECT H28 1 C23 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C28 CONECT H37 1 C28 CONECT H38 1 C29 CONECT H39 1 C29 CONECT H40 1 C30 CONECT H42 1 C31 CONECT H44 1 C35 CONECT H45 1 C36 CONECT H46 1 C43 CONECT H47 1 C43 CONECT H48 1 C43 CONECT H49 1 C44 CONECT H50 1 C44 CONECT H51 1 C44 CONECT H52 1 C45 CONECT H53 1 C45 CONECT H54 1 C45 END HET WPI 89 HETNAM WPI 1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]- HETNAM 2 WPI 1,4-diazepane FORMUL WPI C33 H48 N2 O6 RESIDUE WPL 29 CONECT CAX 4 CAP CAY CAJ H1 CONECT CAP 4 CAX CBA H2 H3 CONECT CBA 4 CAP CAU OAI CAO CONECT CAU 3 CBA OAF OAD CONECT OAF 1 CAU CONECT OAD 2 CAU H4 CONECT OAI 2 CBA H5 CONECT CAO 4 CBA CAW H6 H7 CONECT CAW 4 CAO OAG CAY H8 CONECT OAG 2 CAW H9 CONECT CAY 4 CAX CAW OAH H10 CONECT OAH 2 CAY H11 CONECT CAJ 4 CAX H12 H13 N1 CONECT H1 1 CAX CONECT H2 1 CAP CONECT H3 1 CAP CONECT H4 1 OAD CONECT H5 1 OAI CONECT H6 1 CAO CONECT H7 1 CAO CONECT H8 1 CAW CONECT H9 1 OAG CONECT H10 1 CAY CONECT H11 1 OAH CONECT H12 1 CAJ CONECT H13 1 CAJ CONECT N1 3 CAJ HN1 HN2 CONECT HN1 1 N1 CONECT HN2 1 N1 END HET WPL 29 HETNAM WPL (1S,3R,4R,5R)-3-(aminomethyl)-1,4,5-trihydroxycyclohexa HETNAM 2 WPL necarboxylic acid FORMUL WPL C8 H15 N1 O5 RESIDUE WPP 63 CONECT C 3 O CA NBB CONECT N 3 CA CAK HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA NBB SBJ HB CONECT CAC 3 CAS CAW HAC CONECT CAE 4 CAF CAO NBB HAE CONECT CAF 4 CAE CAH CAI SBJ CONECT CAG 3 NAY NAZ OBG CONECT CAH 4 CAF HAH HAHA HAHB CONECT CAI 4 CAF HAI HAIA HAIB CONECT CAJ 4 CAR NAZ HAJ HAJA CONECT CAK 3 N CAM OBC CONECT CAL 4 CAQ HAL HALA HALB CONECT CAM 4 CAK CAS NAY HAM CONECT CAN 3 CAP NAZ OBI CONECT CAO 3 CAE OBE OBF CONECT CAP 3 CAN NBA OBH CONECT CAQ 4 CAL NBA HAQ HAQA CONECT CAR 4 CAJ NBA HAR HARA CONECT CAS 3 CAC CAM CAT CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAC CAV HAW CONECT NAY 3 CAG CAM HNAY CONECT NAZ 3 CAG CAJ CAN CONECT NBA 3 CAP CAQ CAR CONECT NBB 3 C CB CAE CONECT OBC 1 CAK CONECT OBE 2 CAO HBE CONECT OBF 1 CAO CONECT OBG 1 CAG CONECT OBH 1 CAP CONECT OBI 1 CAN CONECT SBJ 2 CB CAF CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAIB 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HNAY 1 NAY CONECT HBE 1 OBE END HET WPP 63 HETSYN WPP (2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-y HETSYN 2 WPP l)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7- HETSYN 3 WPP oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid HETNAM WPP Piperacillin FORMUL WPP C23 H27 N5 O7 S1 RESIDUE WQP 47 CONECT OAE 2 PAD HAE CONECT PAD 4 OAE OAA OAC OAH CONECT OAA 1 PAD CONECT OAC 2 PAD HAC CONECT OAH 2 PAD CAN CONECT CAN 4 OAH CAM CAO HAN CONECT CAM 3 CAN OAV OAL CONECT OAV 1 CAM CONECT OAL 2 CAM HAL CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO OAW CAQ HAP CONECT OAW 2 CAP HAW CONECT CAQ 4 CAP NAI CAR HAQ CONECT NAI 3 CAQ CAF HAI CONECT CAF 3 NAI CAG OAB CONECT CAG 4 CAF HAG1 HAG2 HAG3 CONECT OAB 1 CAF CONECT CAR 4 CAQ OAX CAS HAR CONECT OAX 2 CAR HAX CONECT CAS 4 CAR OAJ CAT HAS CONECT OAJ 2 CAS HAJ CONECT CAT 4 CAS OAY CAU HAT CONECT OAY 2 CAT HAY CONECT CAU 4 CAT OAK HAU1 HAU2 CONECT OAK 2 CAU HAK CONECT HAE 1 OAE CONECT HAC 1 OAC CONECT HAN 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAL 1 OAL CONECT HAP 1 CAP CONECT HAW 1 OAW CONECT HAQ 1 CAQ CONECT HAI 1 NAI CONECT HAR 1 CAR CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAX 1 OAX CONECT HAS 1 CAS CONECT HAJ 1 OAJ CONECT HAT 1 CAT CONECT HAY 1 OAY CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAK 1 OAK END HET WQP 47 HETNAM WQP 5-(ACETYLAMINO)-3,5-DIDEOXY-2-O-PHOSPHONO-D-ERYTHRO-L-M HETNAM 2 WQP ANNO-NONONIC ACID FORMUL WQP C11 H22 N1 O12 P1 RESIDUE WR1 55 CONECT O4 1 C15 CONECT C15 3 O4 O5 N2 CONECT O5 2 C15 C16 CONECT C16 4 O5 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N2 3 C15 C7 HN2 CONECT C7 4 N2 C8 C6 H7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C6 3 C7 O3 N1 CONECT O3 1 C6 CONECT N1 3 C6 C4 HN1 CONECT C4 4 N1 C5 C3 H4 CONECT C5 4 C4 H51 H52 H53 CONECT C3 3 C4 O2 C2 CONECT O2 1 C3 CONECT C2 4 C3 C1 H21A H22A CONECT C1 4 C2 O1 H11A H12A CONECT O1 2 C1 HO1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT HO1 1 O1 END HET WR1 55 HETNAM WR1 NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL HETNAM 2 WR1 -2-OXOBUTYL]-L-PHENYLALANINAMIDE FORMUL WR1 C22 H26 N2 O5 RESIDUE WR2 64 CONECT O 1 C CONECT C 3 O NAQ CA CONECT NAQ 3 C CAA HAQ CONECT CAA 4 NAQ HAA1 HAA2 HAA3 CONECT CA 4 C CB N HA CONECT CB 4 CA CAF CG2 CG1 CONECT CAF 4 CB HAF1 HAF2 HAF3 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG1 4 CB HG11 HG12 HG13 CONECT N 3 CA CAY H CONECT CAY 3 N OAJ CBC CONECT OAJ 1 CAY CONECT CBC 4 CAY CAO CBB HBC CONECT CAO 4 CBC CBA HAO1 HAO2 CONECT CBA 4 CAO CAB CAC HBA CONECT CAB 4 CBA HAB1 HAB2 HAB3 CONECT CAC 4 CBA HAC1 HAC2 HAC3 CONECT CBB 4 CBC CAX CAN HBB CONECT CAX 3 CBB OAI NAR CONECT OAI 1 CAX CONECT NAR 3 CAX OAK HAR CONECT OAK 2 NAR HAK CONECT CAN 4 CBB NAS HAN1 HAN2 CONECT NAS 3 CAN CAV HAS CONECT CAV 3 NAS OAG CAZ CONECT OAG 1 CAV CONECT CAZ 3 CAV NAP SAU CONECT NAP 2 CAZ CAL CONECT CAL 3 NAP CAM HAL CONECT CAM 3 CAL SAU HAM CONECT SAU 2 CAZ CAM CONECT HAQ 1 NAQ CONECT HA 1 CA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H 1 N CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HBC 1 CBC CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAR 1 NAR CONECT HAK 1 OAK CONECT HAS 1 NAS CONECT HAL 1 CAL CONECT HAM 1 CAM END HET WR2 64 HETNAM WR2 (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROP HETNAM 2 WR2 YL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2- HETNAM 3 WR2 YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE FORMUL WR2 C20 H33 N5 O5 S1 RESIDUE WR7 41 CONECT C1 3 N1 C4 H1 CONECT N1 2 C1 C2 CONECT O1 2 C7 C8 CONECT CL1 1 C6 CONECT C2 3 N1 N2 N3 CONECT N2 2 C2 C3 CONECT O2 1 C7 CONECT CL2 1 C6 CONECT C3 3 N2 C4 H3 CONECT N3 3 C2 C5 HN3 CONECT O3 1 N7 CONECT CL3 1 C6 CONECT C4 3 C1 C3 H4 CONECT N4 3 C5 C7 HN4 CONECT O4 1 N7 CONECT C5 4 N3 N4 C6 H5 CONECT N5 3 C9 C11 C12 CONECT C6 4 CL1 CL2 CL3 C5 CONECT N6 2 C10 C11 CONECT C7 3 O1 O2 N4 CONECT N7 3 O3 O4 C12 CONECT C8 4 O1 C9 H8 H8A CONECT C9 4 N5 C8 H9 H9A CONECT C10 3 N6 C12 H10 CONECT C11 3 N5 N6 C13 CONECT C12 3 N5 N7 C10 CONECT C13 4 C11 H13 H13A H13B CONECT H10 1 C10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H13 1 C13 CONECT HN3 1 N3 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 END HET WR7 41 HETSYN WR7 apcin HETNAM WR7 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2- HETNAM 2 WR7 trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate FORMUL WR7 C13 H14 Cl3 N7 O4 RESIDUE WRA 42 CONECT C1 4 N2 N6 CM1 CM2 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 NH1 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 NH2 CONECT N6 3 C1 C5 O7 CONECT O7 2 N6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 C17 CONECT C13 3 C12 C14 CL1 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 CL2 CONECT C16 3 C15 C17 CL3 CONECT C17 3 C12 C16 H17 CONECT CM1 4 C1 H11 H12 H13 CONECT CM2 4 C1 H21 H22 H23 CONECT NH1 3 C3 HH11 HH12 CONECT NH2 3 C5 HH21 HH22 CONECT CL1 1 C13 CONECT CL2 1 C15 CONECT CL3 1 C16 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H11 1 CM1 CONECT H12 1 CM1 CONECT H13 1 CM1 CONECT H21 1 CM2 CONECT H22 1 CM2 CONECT H23 1 CM2 CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET WRA 42 HETSYN WRA 4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5-TRICHLOR HETSYN 2 WRA OPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE HETNAM WRA 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6- HETNAM 2 WRA DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE FORMUL WRA C14 H18 Cl3 N5 O2 RESIDUE WRB 42 CONECT C1 4 N2 N6 CM1 CM2 CONECT N2 2 C1 C3 CONECT C3 3 N2 N4 NH1 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 NH2 CONECT N6 3 C1 C5 O7 CONECT O7 2 N6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 C15 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C17 H141 CONECT C15 3 C12 C16 H151 CONECT C16 3 C15 C17 H161 CONECT C17 3 C14 C16 BR CONECT CM1 4 C1 HM11 HM12 HM13 CONECT CM2 4 C1 HM21 HM22 HM23 CONECT NH1 3 C3 HN11 HN12 CONECT NH2 3 C5 HN21 HN22 CONECT BR 1 C17 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 C16 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HN11 1 NH1 CONECT HN12 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 END HET WRB 42 HETSYN WRB BROMO-WR99210 HETNAM WRB 1-[3-(4-BROMO-PHENOXY)-PROPOXY]-6,6-DIMETHYL-1.6-DIHYDR HETNAM 2 WRB O-[1,3,5]TRIAZINE-2,4-DIAMINE FORMUL WRB C14 H20 Br1 N5 O2 RESIDUE WRG 61 CONECT CAW 3 OAE CAB N CONECT OAE 1 CAW CONECT CAB 4 CAW HAB HABA HABB CONECT CAA 4 NAS HAA HAAA HAAB CONECT NH1 2 CZ HNH1 CONECT OAG 1 CAZ CONECT O 1 C CONECT CG 4 CD CB HG HGA CONECT CD 4 CG NE HD HDA CONECT CB 4 CG CA HB HBA CONECT NAS 3 CAA CAZ HNAS CONECT NE 3 CD CZ HNE CONECT NH2 3 CZ CAZ HNH2 CONECT N 3 CAW CA HN CONECT CZ 3 NH1 NE NH2 CONECT CAZ 3 OAG NAS NH2 CONECT C 3 O CA NBE CONECT CA 4 CB N C HA CONECT CAC 4 NBE HAC HACA HACB CONECT NBE 3 C CAC CBD CONECT CBD 4 NBE CAY CAR HBD CONECT CAY 3 CBD OAF OAI CONECT OAF 1 CAY CONECT CAR 4 CBD CBB HAR HARA CONECT CBB 3 CAR CAN CAM CONECT CAN 3 CBB CAL HAN CONECT CAL 3 CAN CAJ HAL CONECT CAJ 3 CAL CAK HAJ CONECT CAK 3 CAJ CAM HAK CONECT CAM 3 CBB CAK HAM CONECT OAI 2 CAY HOA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNH1 1 NH1 CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HB 1 CB CONECT HBA 1 CB CONECT HNAS 1 NAS CONECT HNE 1 NE CONECT HNH2 1 NH2 CONECT HN 1 N CONECT HA 1 CA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HBD 1 CBD CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HOA 1 OAI END HET WRG 61 HETNAM WRG (2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbam HETNAM 2 WRG imidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propano HETNAM 3 WRG ic acid FORMUL WRG C20 H30 N6 O5 RESIDUE WRO 34 CONECT OAA 1 CAP CONECT CAP 3 OAA OAD CAS CONECT OAD 2 CAP H1 CONECT CAS 3 CAP NAN CAT CONECT NAN 3 CAS CAU H12 CONECT CAU 3 NAN OAB NAO CONECT OAB 1 CAU CONECT NAO 3 CAU CAV H2 CONECT CAV 3 NAO OAC CAT CONECT OAC 1 CAV CONECT CAT 3 CAS CAV CAM CONECT CAM 4 CAT CAL H4 H5 CONECT CAL 4 CAM CAQ H6 H7 CONECT CAQ 3 CAL CAK CAI CONECT CAK 3 CAQ CAR H8 CONECT CAR 3 CAK CAW CAJ CONECT CAW 4 CAR FAF FAG FAE CONECT FAF 1 CAW CONECT FAG 1 CAW CONECT FAE 1 CAW CONECT CAJ 3 CAR CAH H9 CONECT CAH 3 CAJ CAI H10 CONECT CAI 3 CAQ CAH H11 CONECT H1 1 OAD CONECT H2 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAK CONECT H9 1 CAJ CONECT H10 1 CAH CONECT H11 1 CAI CONECT H12 1 NAN END HET WRO 34 HETNAM WRO 2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3, HETNAM 2 WRO 6-tetrahydropyrimidine-4-carboxylic acid FORMUL WRO C14 H11 F3 N2 O4 RESIDUE WRP 44 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB N H2 CONECT CB 4 CA CG OB H3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 H4 CONECT NE1 3 CD1 C1 CE2 CONECT C1 4 NE1 C3 C4 C2 CONECT C3 4 C1 H5 H6 H7 CONECT C4 4 C1 C5 O6 H8 CONECT C5 4 C4 H9 H10 H11 CONECT O6 2 C4 H12 CONECT C2 4 C1 H13 H14 H15 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 H16 CONECT CH2 3 CZ2 CZ3 H17 CONECT CZ3 3 CH2 CE3 H18 CONECT CE3 3 CZ3 CD2 H19 CONECT CD2 3 CG CE2 CE3 CONECT OB 2 CB H20 CONECT N 3 CA H21 H22 CONECT OXT 2 C H1 CONECT H2 1 CA CONECT H3 1 CB CONECT H4 1 CD1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 O6 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 CZ2 CONECT H17 1 CH2 CONECT H18 1 CZ3 CONECT H19 1 CE3 CONECT H20 1 OB CONECT H21 1 N CONECT H22 1 N CONECT H1 1 OXT END HET WRP 44 HETNAM WRP (betaR)-beta-hydroxy-1-[(3R)-3-hydroxy-2-methylbutan-2- HETNAM 2 WRP yl]-L-tryptophan FORMUL WRP C16 H22 N2 O4 RESIDUE WRR 41 CONECT C1 3 C14 C15 C19 CONECT C2 4 C3 C6 C13 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 O3 HC4 CONECT C5 4 C4 HC1 HA2 HC3 CONECT C6 3 C2 C7 C12 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C12 HC01 CONECT C11 3 C13 O1 O2 CONECT C12 3 C6 C10 HC21 CONECT C13 3 C2 C11 C14 CONECT C14 3 C1 C13 O4 CONECT C15 3 C1 C16 HC51 CONECT C16 3 C15 C17 HC61 CONECT C17 3 C16 C18 HC71 CONECT C18 3 C17 C19 HC81 CONECT C19 3 C1 C18 O1 CONECT O1 2 C11 C19 CONECT O2 1 C11 CONECT O3 2 C4 HO3 CONECT O4 2 C14 HO4 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC4 1 C4 CONECT HC1 1 C5 CONECT HA2 1 C5 CONECT HC3 1 C5 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT HC21 1 C12 CONECT HC51 1 C15 CONECT HC61 1 C16 CONECT HC71 1 C17 CONECT HC81 1 C18 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET WRR 41 HETSYN WRR WARFARIN R-(+) HETNAM WRR 4-HYDROXY-3-[(1S,3R)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROME HETNAM 2 WRR N-2-ONE FORMUL WRR C19 H18 O4 RESIDUE WRS 41 CONECT C1 3 C14 C15 C19 CONECT C2 4 C3 C6 C13 HC2 CONECT C3 4 C2 C4 HC31 HC32 CONECT C4 4 C3 C5 O3 HC4 CONECT C5 4 C4 HC1 HA2 HC3 CONECT C6 3 C2 C7 C12 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C8 C10 HC9 CONECT C10 3 C9 C12 HC01 CONECT C11 3 C13 O1 O2 CONECT C12 3 C6 C10 HC21 CONECT C13 3 C2 C11 C14 CONECT C14 3 C1 C13 O4 CONECT C15 3 C1 C16 HC51 CONECT C16 3 C15 C17 HC61 CONECT C17 3 C16 C18 HC71 CONECT C18 3 C17 C19 HC81 CONECT C19 3 C1 C18 O1 CONECT O1 2 C11 C19 CONECT O2 1 C11 CONECT O3 2 C4 HO3 CONECT O4 2 C14 HO4 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC4 1 C4 CONECT HC1 1 C5 CONECT HA2 1 C5 CONECT HC3 1 C5 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT HC01 1 C10 CONECT HC21 1 C12 CONECT HC51 1 C15 CONECT HC61 1 C16 CONECT HC71 1 C17 CONECT HC81 1 C18 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET WRS 41 HETSYN WRS WARFARIN S-(-) HETNAM WRS 4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROME HETNAM 2 WRS N-2-ONE FORMUL WRS C19 H18 O4 RESIDUE WS1 66 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H1 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 N1 H3 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H4 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H5 CONECT O2' 2 C2' H6 CONECT C3' 4 C2' O3' C4' H7 CONECT O3' 2 C3' H8 CONECT C4' 4 O4' C3' C5' H9 CONECT C5' 4 C4' N11 H10 H11 CONECT N11 3 C5' C12 H12 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 3 C12 C15 N19 CONECT C15 3 C14 C16 H13 CONECT C16 3 C15 C17 H14 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 N19 C20 CONECT N19 2 C14 C18 CONECT C20 4 C18 O21 H16 H17 CONECT O21 2 C20 C22 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C1' CONECT H5 1 C2' CONECT H6 1 O2' CONECT H7 1 C3' CONECT H8 1 O3' CONECT H9 1 C4' CONECT H10 1 C5' CONECT H11 1 C5' CONECT H12 1 N11 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C20 CONECT H17 1 C20 CONECT C22 4 O21 C23 O27 H18 CONECT C23 4 C22 C24 O32 H19 CONECT C24 4 C23 C25 O31 H20 CONECT C25 4 C24 C26 O30 H21 CONECT C26 4 C25 O27 C28 H22 CONECT O27 2 C22 C26 CONECT C28 4 C26 O29 H23 H24 CONECT O29 2 C28 H25 CONECT O30 2 C25 H26 CONECT O31 2 C24 H27 CONECT O32 2 C23 H28 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 O29 CONECT H26 1 O30 CONECT H27 1 O31 CONECT H28 1 O32 END HET WS1 66 HETNAM WS1 6-(1-beta-D-Glucopyranosyloxymethyl)-N-(5'-deoxyluridin HETNAM 2 WS1 e-5'-yl)picolinamide FORMUL WS1 C22 H28 N4 O12 RESIDUE WS2 66 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H1 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 N1 H3 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H4 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H5 CONECT O2' 2 C2' H6 CONECT C3' 4 C2' O3' C4' H7 CONECT O3' 2 C3' H8 CONECT C4' 4 O4' C3' C5' H9 CONECT C5' 4 C4' N11 H10 H11 CONECT N11 3 C5' C12 H12 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 3 C12 C15 N19 CONECT C15 3 C14 C16 H13 CONECT C16 3 C15 C17 H14 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 N19 C20 CONECT N19 2 C14 C18 CONECT C20 4 C18 O1' H16 H17 CONECT O1' 2 C20 C11 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C1' CONECT H5 1 C2' CONECT H6 1 O2' CONECT H7 1 C3' CONECT H8 1 O3' CONECT H9 1 C4' CONECT H10 1 C5' CONECT H11 1 C5' CONECT H12 1 N11 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C20 CONECT H17 1 C20 CONECT C11 4 O1' C22 O66 H18 CONECT C22 4 C11 C33 H19 O73 CONECT C33 4 C22 C44 H21 O72 CONECT C44 4 C33 C55 H23 O71 CONECT C55 4 C44 O66 H25 C77 CONECT O66 2 C11 C55 CONECT H18 1 C11 CONECT H19 1 C22 CONECT H21 1 C33 CONECT H23 1 C44 CONECT H25 1 C55 CONECT C77 4 C55 O70 H26 H27 CONECT O70 2 C77 H28 CONECT H26 1 C77 CONECT H27 1 C77 CONECT H28 1 O70 CONECT O71 2 C44 H20 CONECT O72 2 C33 H22 CONECT O73 2 C22 H24 CONECT H20 1 O71 CONECT H22 1 O72 CONECT H24 1 O73 END HET WS2 66 HETNAM WS2 6-(1-beta-D-Galactopyranosyloxymethyl)-N-(5'-deoxylurid HETNAM 2 WS2 ine-5'-yl)picolinamide FORMUL WS2 C22 H28 N4 O12 RESIDUE WS3 66 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H1 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 N1 H3 CONECT N1 3 C2 C6 C11 CONECT C11 4 N1 O44 C22 H4 CONECT O44 2 C11 C44 CONECT C22 4 C11 O22 C33 H5 CONECT O22 2 C22 H6 CONECT C33 4 C22 O33 C44 H7 CONECT O33 2 C33 H8 CONECT C44 4 O44 C33 C55 H9 CONECT C55 4 C44 N11 H10 H11 CONECT N11 3 C55 C12 H12 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 3 C12 C15 N19 CONECT C15 3 C14 C16 H13 CONECT C16 3 C15 C17 H14 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 N19 C20 CONECT N19 2 C14 C18 CONECT C20 4 C18 O1' H16 H17 CONECT O1' 2 C20 C1' CONECT C1' 4 O1' O5' C2' H18 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H19 CONECT C6' 4 C5' O6' H20 H21 CONECT O6' 2 C6' H22 CONECT C4' 4 C5' O4' C3' H23 CONECT O4' 2 C4' H24 CONECT C3' 4 C4' O3' C2' H25 CONECT O3' 2 C3' H26 CONECT C2' 4 C1' C3' O2' H27 CONECT O2' 2 C2' H28 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C11 CONECT H5 1 C22 CONECT H6 1 O22 CONECT H7 1 C33 CONECT H8 1 O33 CONECT H9 1 C44 CONECT H10 1 C55 CONECT H11 1 C55 CONECT H12 1 N11 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C1' CONECT H19 1 C5' CONECT H20 1 C6' CONECT H21 1 C6' CONECT H22 1 O6' CONECT H23 1 C4' CONECT H24 1 O4' CONECT H25 1 C3' CONECT H26 1 O3' CONECT H27 1 C2' CONECT H28 1 O2' END HET WS3 66 HETNAM WS3 5'-deoxy-5'-[({6-[(alpha-D-galactopyranosyloxy)methyl]p HETNAM 2 WS3 yridin-2-yl}carbonyl)amino]uridine FORMUL WS3 C22 H28 N4 O12 RESIDUE WS6 31 CONECT O04 1 C04 CONECT C04 3 O04 N03 C4A CONECT N03 3 C04 C02 H03 CONECT C02 3 N03 N02 N01 CONECT N02 3 C02 H021 H022 CONECT N01 2 C02 C01 CONECT C01 3 N01 C4A N10 CONECT C4A 3 C04 C01 N05 CONECT N05 2 C4A C5A CONECT N10 3 C01 C9A H10 CONECT C9A 4 N10 C09 C11 C5A CONECT C09 4 C9A C08 H091 H092 CONECT C11 4 C9A H111 H112 H113 CONECT C5A 3 N05 C9A C06 CONECT C06 3 C5A O06 C07 CONECT O06 1 C06 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C09 C07 H081 H082 CONECT H021 1 N02 CONECT H022 1 N02 CONECT H10 1 N10 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H03 1 N03 END HET WS6 31 HETNAM WS6 (9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pte HETNAM 2 WS6 ridine-4,6(3H,7H)-dione FORMUL WS6 C11 H13 N5 O2 RESIDUE WS7 32 CONECT O04 1 C04 CONECT C04 3 O04 N03 C4A CONECT N03 3 C04 C02 H03 CONECT C02 3 N03 N02 N01 CONECT N02 3 C02 H021 H022 CONECT N01 2 C02 C1A CONECT C1A 3 N01 C4A N10 CONECT C4A 3 C04 C1A N05 CONECT N05 2 C4A C5A CONECT N10 3 C1A C9A H10 CONECT C9A 4 N10 C09 C10 C5A CONECT C09 4 C9A C08 H091 H092 CONECT C10 4 C9A H101 H102 H103 CONECT C5A 3 N05 C9A C06 CONECT C06 4 C5A C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C09 C07 H081 H082 CONECT H021 1 N02 CONECT H022 1 N02 CONECT H10 1 N10 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H03 1 N03 END HET WS7 32 HETNAM WS7 (9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g] HETNAM 2 WS7 pteridin-4(3H)-one FORMUL WS7 C11 H15 N5 O1 RESIDUE WSA 61 CONECT CD2 3 CE3 CE2 CG CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ3 CZ2 HH2 CONECT CZ2 3 CH2 CE2 HZ2 CONECT CE2 3 CD2 CZ2 N11 CONECT N11 3 CE2 CD1 HN11 CONECT CD1 3 N11 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB NH3 C HA CONECT NH3 3 CA HH31 HH32 CONECT C 3 CA O NS CONECT O 1 C CONECT NS 3 C S HNS CONECT S 4 NS O1S O2S O5' CONECT O1S 1 S CONECT O2S 1 S CONECT O5' 2 S C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HZ2 1 CZ2 CONECT HN11 1 N11 CONECT HD1 1 CD1 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HH31 1 NH3 CONECT HH32 1 NH3 CONECT HNS 1 NS CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET WSA 61 HETNAM WSA 5'-O-[(L-TRYPTOPHYLAMINO)SULFONYL]ADENOSINE FORMUL WSA C21 H24 N8 O7 S1 RESIDUE WSD 30 CONECT O4A 1 C04 CONECT C04 3 O4A C4A N03 CONECT C4A 3 C04 N05 C8A CONECT N05 2 C4A C06 CONECT N03 3 C04 C02 H03 CONECT C02 3 N03 N02 N01 CONECT N02 3 C02 H021 H022 CONECT N01 2 C02 C8A CONECT C8A 3 C4A N01 N08 CONECT N08 3 C8A C07 H08 CONECT C07 4 N08 C12 C11 C06 CONECT C12 4 C07 H121 H122 H123 CONECT C11 4 C07 H111 H112 H113 CONECT C06 3 N05 C07 C09 CONECT C09 3 C06 O09 C10 CONECT O09 1 C09 CONECT C10 4 C09 H101 H102 H103 CONECT H021 1 N02 CONECT H022 1 N02 CONECT H08 1 N08 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H03 1 N03 END HET WSD 30 HETNAM WSD 6-acetyl-2-amino-7,7-dimethyl-7,8-dihydropteridin-4(3H) HETNAM 2 WSD -one FORMUL WSD C10 H13 N5 O2 RESIDUE WSH 53 CONECT C17 3 C18 C16 H17 CONECT C10 3 C11 C9 H10 CONECT C18 3 C17 C19 H18 CONECT C16 3 C17 C15 H16 CONECT C22 3 C23 C21 H22 CONECT C11 3 C10 C12 H11 CONECT C9 3 C10 C8 H9 CONECT C23 3 C22 C24 H23 CONECT C19 3 C18 C14 H19 CONECT C15 3 C16 C14 H15 CONECT C21 3 C22 C20 H21 CONECT C12 3 C11 C7 H12 CONECT C8 3 C9 C7 H8 CONECT C24 3 C23 C25 H24 CONECT C14 3 C19 C15 C13 CONECT C20 3 C21 C25 C13 CONECT C7 3 C12 C8 C6 CONECT C25 3 C24 C20 N5 CONECT C3 3 C4 N2 N5 CONECT C2 3 C1 N1 N5 CONECT C13 3 C14 C20 N4 CONECT C5 3 N3 O1 O2 CONECT C4 4 C3 N4 N3 H4 CONECT C1 4 C2 H11C H12C H13C CONECT C6 4 C7 O2 H61C H62C CONECT N2 2 C3 N1 CONECT N1 2 C2 N2 CONECT N4 2 C13 C4 CONECT N5 3 C25 C3 C2 CONECT N3 3 C5 C4 H3 CONECT O1 1 C5 CONECT O2 2 C5 C6 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H21 1 C21 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H24 1 C24 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 N3 END HET WSH 53 HETNAM WSH BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A HETNAM 2 WSH ][1,4]BENZODIAZEPIN-4-YL]CARBAMATE FORMUL WSH C25 H21 N5 O2 RESIDUE WSK 40 CONECT C0 3 C1 C5 BR2 CONECT N0 3 C3 C7 C12 CONECT O0 2 C13 H13 CONECT C1 3 C0 C2 H1 CONECT N1 3 C14 C15 C16 CONECT C2 3 C1 C3 H2 CONECT C3 3 N0 C2 C4 CONECT C4 3 C3 C5 C6 CONECT C5 3 C0 C4 H3 CONECT C6 3 C4 C7 C11 CONECT C7 3 N0 C6 C8 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 BR1 CONECT C11 3 C6 C10 H6 CONECT C12 4 N0 C13 H8 H9 CONECT C13 4 O0 C12 C14 H10 CONECT C14 4 N1 C13 H11 H12 CONECT C15 4 N1 H17 H18 H19 CONECT C16 4 N1 H14 H15 H16 CONECT BR1 1 C10 CONECT BR2 1 C0 CONECT H13 1 O0 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C16 END HET WSK 40 HETSYN WSK (S)-WISKOSTATIN HETNAM WSK (2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO) HETNAM 2 WSK PROPAN-2-OL FORMUL WSK C17 H18 Br2 N2 O1 RESIDUE WSQ 36 CONECT O5B 1 MO2B CONECT O8B 1 MO2B CONECT O2B 2 MO2B MO4B CONECT O13B 1 MO4B CONECT O9B 1 MO4B CONECT O6 2 MO4B MO1 CONECT O4B 3 MO2B MO3B MO1B CONECT O1B 3 MO2B MO4B MO3B CONECT O3B 1 MO3B CONECT O11 2 MO3B MO1 CONECT O10 4 MO4B MO3B MO1 MO3 CONECT O7 1 MO1 CONECT O34 4 MO3B MO1B MO4 MO3 CONECT O7B 1 MO1B CONECT O6B 2 MO1B MO4 CONECT O13 1 MO4 CONECT O9 1 MO4 CONECT O2 2 MO4 MO2 CONECT O11B 2 MO1B MO3 CONECT O1 3 MO4 MO3 MO2 CONECT O3 1 MO3 CONECT O4 3 MO1 MO3 MO2 CONECT O8 1 MO2 CONECT O5 1 MO2 CONECT O30 1 MO2B CONECT O20 1 MO1B CONECT O31 1 MO2 CONECT O33 1 MO1 END HET WSQ 36 HETNAM WSQ OCTAMOLYBDATE FORMUL WSQ Mo8 O28 8+ RESIDUE WST 39 CONECT C1 3 C2 C7 C13 CONECT C2 3 C1 O3 C4 CONECT O3 2 C2 HO3 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 O8 CONECT O8 2 C7 C9 CONECT C9 4 O8 C11 C18 H9 CONECT C11 4 C9 C13 C17 H11 CONECT C13 4 C1 C11 C15 H13 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C11 C16 H171 H172 CONECT C18 3 C9 C19 C24 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O22 C23 CONECT O22 2 C21 HO22 CONECT C23 3 C21 C24 H23 CONECT C24 3 C18 C23 H24 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H24 1 C24 END HET WST 39 HETNAM WST (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDR HETNAM 2 WST OCYCLOPENTA[C]CHROMEN-9-OL FORMUL WST C18 H18 O3 RESIDUE WT4 50 CONECT C7 3 O1 C8 N1 CONECT O1 1 C7 CONECT O2 1 C12 CONECT C8 4 C7 C9 H8 H8A CONECT C12 3 O2 C11 O3 CONECT C11 4 C12 C10 N2 H11 CONECT C10 4 C11 C9 H10 H10A CONECT C9 4 C8 C10 H9 H9A CONECT N2 3 C11 HN2 HN2A CONECT O3 2 C12 HO3 CONECT N1 3 C7 C4 HN1 CONECT C4 4 N1 C5 C3 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 S1 H6 H6A CONECT S1 2 C6 HS1 CONECT C3 3 C4 O N CONECT O 1 C3 CONECT C 4 S H HA HB CONECT N 3 C3 C2 HN CONECT S 2 C C1 CONECT C1 4 S C2 H1 H1A CONECT C2 4 N C1 C13 H2 CONECT O4 2 C13 HO4 CONECT O5 1 C13 CONECT C13 3 C2 O4 O5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HS1 1 S1 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 END HET WT4 50 HETNAM WT4 N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-met HETNAM 2 WT4 hyl-D-cysteine FORMUL WT4 C14 H25 N3 O6 S2 RESIDUE WTC 40 CONECT C1 3 C2 C5 C6 CONECT C2 3 C1 N3 N9 CONECT N3 3 C2 N4 C10 CONECT N4 2 N3 C5 CONECT C5 3 C1 N4 H5 CONECT C6 3 C1 N7 O15 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 N9 C16 CONECT N9 2 C2 C8 CONECT C10 4 N3 C11 C14 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C10 C13 H14 H14A CONECT O15 1 C6 CONECT C16 4 C8 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT H5 1 C5 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET WTC 40 HETNAM WTC 6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]py HETNAM 2 WTC rimidin-4-one FORMUL WTC C17 H18 N4 O1 RESIDUE WTI 40 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 O03 C04 CONECT O03 1 C02 CONECT C04 3 C02 C05 C25 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 C24 CONECT C08 3 C07 C09 C22 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 C20 CONECT C11 3 C10 S12 C19 CONECT S12 2 C11 C13 CONECT C13 3 S12 C14 H13 CONECT C14 3 C13 O15 C19 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 3 C11 C14 O18 CONECT C20 3 C10 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C08 N21 N23 CONECT N23 3 C22 H231 H232 CONECT C24 3 C07 C25 H24 CONECT C25 3 C04 C24 H25 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H05 1 C05 CONECT H25 1 C25 CONECT H06 1 C06 CONECT H24 1 C24 CONECT H09 1 C09 CONECT H20 1 C20 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H231 1 N23 CONECT H232 1 N23 END HET WTI 40 HETNAM WTI 4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL) HETNAM 2 WTI PYRIDIN-3-YL]BENZAMIDE FORMUL WTI C18 H15 N3 O3 S1 RESIDUE WTJ 44 CONECT C01 4 N02 H011 H012 H013 CONECT N02 3 C01 C03 C04 CONECT C03 4 N02 H031 H032 H033 CONECT C04 4 N02 C05 H041 H042 CONECT C05 4 C04 N06 H051 H052 CONECT N06 3 C05 C07 H06 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C23 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 C21 CONECT C12 3 C11 S13 C20 CONECT S13 2 C12 C14 CONECT C14 3 S13 C15 H14 CONECT C15 3 C14 O16 C20 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 3 C12 C15 O19 CONECT C21 3 C11 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 C09 N22 N24 CONECT N24 3 C23 H241 H242 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H033 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H06 1 N06 CONECT H10 1 C10 CONECT H21 1 C21 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H241 1 N24 CONECT H242 1 N24 END HET WTJ 44 HETNAM WTJ 2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)-N- HETNAM 2 WTJ [2-(DIMETHYLAMINO)ETHYL]PYRIDINE-3-CARBOXAMIDE FORMUL WTJ C16 H20 N4 O3 S1 RESIDUE WTZ 19 CONECT CA1 3 OA1 CA2 OA2 CONECT OA1 1 CA1 CONECT CA2 4 CA1 C3 OA3 CA3 CONECT OA2 2 CA1 HA2 CONECT C3 4 CA2 CA5 OA4 H3 CONECT OA3 2 CA2 HA3 CONECT CA5 4 C3 HA51 HA52 HA53 CONECT OA4 2 C3 HA4 CONECT CA3 4 CA2 HA31 HA32 HA33 CONECT HA4 1 OA4 CONECT H3 1 C3 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HA53 1 CA5 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HA33 1 CA3 CONECT HA3 1 OA3 CONECT HA2 1 OA2 END HET WTZ 19 HETNAM WTZ (2R,3R)-2,3-Dihydroxy-2-methylbutanoic acid FORMUL WTZ C5 H10 O4 RESIDUE WUB 29 CONECT O01 2 C02 H1 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 C05 C17 H041 CONECT C05 4 C04 C06 H052 H051 CONECT C06 3 C05 C07 H061 CONECT C07 3 C06 C08 H071 CONECT C08 3 C07 N09 C17 CONECT N09 2 C08 C10 CONECT C10 3 N09 C11 C15 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C10 C14 N16 CONECT N16 3 C15 C17 H161 CONECT C17 4 C04 C08 N16 H171 CONECT H1 1 O01 CONECT H041 1 C04 CONECT H052 1 C05 CONECT H051 1 C05 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H161 1 N16 CONECT H171 1 C17 END HET WUB 29 HETNAM WUB (1R,10aS)-1,2,10,10a-tetrahydrophenazine-1-carboxylic a HETNAM 2 WUB cid FORMUL WUB C13 H12 N2 O2 RESIDUE WUL 36 CONECT C14 4 O3 C13 C15 H14 CONECT N3 3 C12 C5 C15 CONECT O3 2 C14 H3 CONECT C13 4 C14 C12 H131 H132 CONECT N1 2 C3 C2 CONECT O1 1 C4 CONECT C12 4 N3 C13 H121 H122 CONECT N2 3 C3 C4 H2 CONECT C5 4 N3 C3 H51C H52C CONECT C3 3 N1 N2 C5 CONECT C2 3 N1 C7 C1 CONECT C7 3 C2 C11 C6 CONECT BR1 1 C10 CONECT C11 3 C7 C10 H11 CONECT C10 3 BR1 C11 C9 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C6 H8 CONECT O2 2 C6 C1 CONECT C6 3 C7 C8 O2 CONECT C1 3 C2 O2 C4 CONECT C4 3 O1 N2 C1 CONECT C15 4 C14 N3 H151 H152 CONECT H3 1 O3 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H2 1 N2 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 END HET WUL 36 HETSYN WUL (S)-8-BROMO-2-((3-HYDROXYPYRROLIDIN-1-YL)METHYL) HETNAM WUL 8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3 HETNAM 2 WUL H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE FORMUL WUL C15 H14 Br1 N3 O3 RESIDUE WUN 38 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 H7 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CAU CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAN 3 CAP CBD HAN CONECT CAO 3 CAQ CBD HAO CONECT CAP 3 CAN CBE HAP CONECT CAQ 3 CAO CBE HAQ CONECT CAU 4 O4 CBE HAU HAUA CONECT CBD 3 CAN CAO CLA CONECT CBE 3 CAP CAQ CAU CONECT CLA 1 CBD CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT H7 1 O1 END HET WUN 38 HETNAM WUN (2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6 HETNAM 2 WUN -(hydroxymethyl)oxane-2,4-diol FORMUL WUN C13 H18 Cl1 N1 O5 RESIDUE WV7 27 CONECT OAA 1 CAL CONECT OAB 2 CAM HOAB CONECT FAC 1 CAQ CONECT FAD 1 CAQ CONECT FAE 1 CAQ CONECT CAF 3 CAG CAM HAF CONECT CAG 3 CAF CAN HAG CONECT CAH 3 CAM CAO HAH CONECT CAI 4 CAJ CAO HAI HAIA CONECT CAJ 4 CAI NAP HAJ HAJA CONECT CAK 4 CAN NAP HAK HAKA CONECT CAL 3 OAA NAP CAQ CONECT CAM 3 OAB CAF CAH CONECT CAN 3 CAG CAK CAO CONECT CAO 3 CAH CAI CAN CONECT NAP 3 CAJ CAK CAL CONECT CAQ 4 FAC FAD FAE CAL CONECT HOAB 1 OAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET WV7 27 HETNAM WV7 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol FORMUL WV7 C11 H10 F3 N1 O2 RESIDUE WVH 73 CONECT O1 1 C5 CONECT C5 3 O1 N1 C6 CONECT N1 3 C5 C4 H1 CONECT C4 3 N1 C3 C CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N H2 CONECT N 2 C2 C1 CONECT C1 3 N C HA CONECT C 3 C4 C1 H CONECT C6 4 C5 C24 N2 H6 CONECT C24 4 C6 C25 H241 H242 CONECT C25 3 C24 C28 C26 CONECT C28 3 C25 C29 C27 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C27 H32 CONECT C27 3 C28 C32 N5 CONECT N5 3 C27 C26 H5 CONECT C26 3 C25 N5 H26 CONECT N2 3 C6 C7 HB CONECT C7 3 N2 O C8 CONECT O 1 C7 CONECT C8 3 C7 C23 C9 CONECT C23 3 C8 F2 C22 CONECT F2 1 C23 CONECT C22 3 C23 C11 H22 CONECT C11 3 C22 C10 N3 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT N3 3 C11 C21 C12 CONECT C21 4 N3 C20 H211 H212 CONECT C20 4 C21 N4 H201 H202 CONECT N4 3 C20 C13 C14 CONECT C13 4 N4 C12 H131 H132 CONECT C12 4 N3 C13 H121 H122 CONECT C14 3 N4 C19 C15 CONECT C19 3 C14 F1 C18 CONECT F1 1 C19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 F C16 CONECT F 1 C17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H1 1 N1 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H 1 C CONECT H2 1 C2 CONECT HA 1 C1 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HB 1 N2 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H5 1 N5 CONECT H9 1 C9 CONECT H22 1 C22 CONECT H10 1 C10 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H16 1 C16 END HET WVH 73 HETNAM WVH 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluora HETNAM 2 WVH nyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridi HETNAM 3 WVH n-4-ylamino)propan-2-yl]benzamide FORMUL WVH C33 H29 F3 N6 O2 RESIDUE WVI 21 CONECT C1 4 C6 H11C H12C H13C CONECT N3 3 C4 H31N H32N CONECT C4 3 N3 C5 N CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 N7 CONECT N7 2 C6 N CONECT C9 3 C10 C13 H9 CONECT C10 3 C5 C9 S11 CONECT S11 2 C10 C12 CONECT C12 3 S11 C13 H12 CONECT N 3 C4 N7 H CONECT C13 3 C9 C12 H13 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H 1 N CONECT H9 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 END HET WVI 21 HETNAM WVI 3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE FORMUL WVI C8 H9 N3 S1 RESIDUE WVL 26 CONECT C 3 CA O OXT CONECT CA 4 C CB N H1 CONECT O 1 C CONECT CB 4 CA CG2 CG1 H2 CONECT CG2 4 CB H3 H4 H5 CONECT CG1 3 CB CD H6 CONECT CD 3 CG1 CE1 CE2 CONECT CE1 4 CD H7 H8 H9 CONECT CE2 4 CD H10 H11 H12 CONECT N 3 CA H13 H14 CONECT OXT 2 C H16 CONECT H1 1 CA CONECT H2 1 CB CONECT H3 1 CG2 CONECT H4 1 CG2 CONECT H5 1 CG2 CONECT H6 1 CG1 CONECT H7 1 CE1 CONECT H8 1 CE1 CONECT H9 1 CE1 CONECT H10 1 CE2 CONECT H11 1 CE2 CONECT H12 1 CE2 CONECT H13 1 N CONECT H14 1 N CONECT H16 1 OXT END HET WVL 26 HETNAM WVL (2S,3R)-2-amino-3,5-dimethylhex-4-enoic acid FORMUL WVL C8 H15 N1 O2 RESIDUE WW2 25 CONECT C1 4 C2 C6 H1 H1A CONECT F1 1 P1 CONECT O1 1 P1 CONECT P1 4 F1 O1 O2 C7 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 P1 C6 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 O2 C5 H6 CONECT C7 4 P1 H7 H7A H7B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 END HET WW2 25 HETSYN WW2 Cyclosarin HETNAM WW2 cyclohexyl (S)-methylphosphonofluoridoate FORMUL WW2 C7 H14 F1 O2 P1 RESIDUE WW3 37 CONECT O9 1 S7 CONECT S7 4 O9 O8 N10 C3 CONECT O8 1 S7 CONECT N10 3 S7 H1 H2 CONECT C3 3 S7 C2 C4 CONECT C2 3 C3 C1 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 N11 CONECT C1 3 C2 C6 H6 CONECT N11 2 C6 N12 CONECT N12 2 N11 N13 CONECT N13 3 N12 C16 C14 CONECT C16 4 N13 C15 H7 H8 CONECT C15 4 C16 C17 H9 H10 CONECT C17 4 C15 C18 H11 H12 CONECT C18 4 C17 C19 H13 H14 CONECT C19 4 C18 C14 H15 H16 CONECT C14 4 N13 C19 H17 H18 CONECT H1 1 N10 CONECT H2 1 N10 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C1 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C14 CONECT H18 1 C14 END HET WW3 37 HETNAM WW3 4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide FORMUL WW3 C12 H18 N4 O2 S1 RESIDUE WW7 43 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C11 HN1 CONECT C4 3 C3 C10 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 S1 C2 C9 CONECT C9 3 C1 C10 C8 CONECT C10 3 C4 C9 C5 CONECT CL1 1 C5 CONECT C5 3 C10 CL1 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C9 C7 H8 CONECT C11 4 N1 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C14 4 C13 C15 H141 H142 CONECT C13 4 C12 C14 H131 H132 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N2 H161 H162 CONECT N2 3 C16 HN21 HN22 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET WW7 43 HETNAM WW7 N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE FORMUL WW7 C16 H21 Cl1 N2 O2 S1 RESIDUE WW8 82 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 CL3 C4 CONECT CL3 1 C2 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C25 CONECT C7 3 C1 C6 N8 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 C25 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 C24 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 N15 C23 H14 CONECT N15 3 C14 C16 C22 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 C20 C21 CONECT C20 4 N19 H20 H20A H20B CONECT C21 4 N19 H21 H21A H21B CONECT C22 4 N15 H22 H22A H22B CONECT C23 4 C14 C24 H23 H23A CONECT C24 4 N12 C23 H24 H24A CONECT C25 3 C6 C9 C26 CONECT C26 3 C25 C27 N36 CONECT C27 3 C26 C28 N34 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT N34 2 C27 C35 CONECT C35 3 N34 N36 H35 CONECT N36 3 C26 C35 C37 CONECT C37 4 N36 C38 H37 H37A CONECT C38 3 C37 C39 C44 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 CL42 C43 CONECT CL42 1 C41 CONECT C43 3 C41 C44 H43 CONECT C44 3 C38 C43 H44 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H43 1 C43 CONECT H44 1 C44 END HET WW8 82 HETNAM WW8 N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H- HETNAM 2 WW8 imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]- HETNAM 3 WW8 N,N',N'-trimethylpropane-1,3-diamine FORMUL WW8 C35 H38 Cl2 N6 O1 RESIDUE WWF 61 CONECT O1B 2 PB H1B CONECT PB 4 O1B O2B O3B O3A CONECT O2B 2 PB H2B CONECT O3B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5G CONECT O1A 2 PA H1A CONECT O2A 1 PA CONECT O5G 2 PA C5B CONECT C5B 4 O5G C5A H5B1 H5B2 CONECT C5A 4 C5B C5 H5A1 H5A2 CONECT C5 3 C5A C4 S1 CONECT C4 3 C5 C4A N3 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT S1 2 C5 C2 CONECT C2 3 S1 C8 N3 CONECT C8 4 C2 O9 C9 H8 CONECT O9 2 C8 H9 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 C12 H10 CONECT C11 4 C10 H111 H112 H113 CONECT C12 4 C10 H121 H122 H123 CONECT N3 3 C4 C2 C35 CONECT C35 4 N3 C5' H351 H352 CONECT C5' 3 C35 C6' C4' CONECT C6' 3 C5' N1' H6' CONECT N1' 2 C6' C2' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H4'1 H4'2 CONECT H1B 1 O1B CONECT H2B 1 O2B CONECT H1A 1 O1A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H8 1 C8 CONECT H9 1 O9 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H6' 1 C6' CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' END HET WWF 61 HETNAM WWF C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN FORMUL WWF C17 H29 N4 O8 P2 S1 1+ RESIDUE WWL 27 CONECT O12 1 S10 CONECT S10 4 O12 O11 C7 C13 CONECT O11 1 S10 CONECT C7 3 S10 S8 C6 CONECT S8 2 C7 C9 CONECT C5 3 C6 C9 H1 CONECT C6 3 C7 C5 H2 CONECT C9 3 S8 C5 S2 CONECT S2 4 C9 O3 N4 O1 CONECT O3 1 S2 CONECT N4 3 S2 H3 H4 CONECT O1 1 S2 CONECT C13 3 S10 C18 C14 CONECT C18 3 C13 C17 H5 CONECT C17 3 C18 C16 H6 CONECT C16 3 C17 C15 H7 CONECT C15 3 C16 C14 H8 CONECT C14 3 C13 C15 H9 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 N4 CONECT H4 1 N4 CONECT H5 1 C18 CONECT H6 1 C17 CONECT H7 1 C16 CONECT H8 1 C15 CONECT H9 1 C14 END HET WWL 27 HETNAM WWL 5-(phenylsulfonyl)thiophene-2-sulfonamide FORMUL WWL C10 H9 N1 O4 S3 RESIDUE WWV 42 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C11 C17 C18 H16 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H6 1 C6 CONECT H16 1 C16 CONECT HN7 1 N7 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HN9 1 N9 CONECT HN1A 1 N1 END HET WWV 42 HETNAM WWV 4-({[2-(1-methylethyl)phenyl]carbamoyl}amino)benzenesul HETNAM 2 WWV fonamide FORMUL WWV C16 H19 N3 O3 S1 RESIDUE WWZ 33 CONECT C1 3 S1 C2 C6 CONECT N1 3 S1 HN1 HN1A CONECT O1 1 S1 CONECT S1 4 C1 N1 O1 O2 CONECT C2 3 C1 C3 H2 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 F13 C14 CONECT F13 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H11 1 C11 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H14 1 C14 CONECT H5 1 C5 CONECT H15 1 C15 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HN1A 1 N1 END HET WWZ 33 HETNAM WWZ 4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide FORMUL WWZ C13 H12 F1 N3 O3 S1 RESIDUE WXV 52 CONECT C1 3 C2 C11 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C4 N7 C12 CONECT C4 3 C2 C3 C5 CONECT C5 3 C4 N6 C9 CONECT N6 2 C5 N7 CONECT N7 3 C3 N6 C8 CONECT C8 4 N7 H81C H82C H83C CONECT C9 3 C5 O10 N18 CONECT O10 1 C9 CONECT C11 3 C1 C12 C16 CONECT C12 3 C3 C11 N13 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 N17 CONECT N15 2 C14 C16 CONECT C16 3 C11 N15 H16 CONECT N17 3 C14 C19 H17 CONECT N18 3 C9 C29 H18 CONECT C19 4 N17 C20 C24 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 S25 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C19 C23 H241 H242 CONECT S25 4 N22 C26 O27 O28 CONECT C26 4 S25 H261 H262 H263 CONECT O27 1 S25 CONECT O28 1 S25 CONECT C29 4 N18 H291 H292 H293 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H18 1 N18 CONECT H16 1 C16 CONECT H17 1 N17 CONECT H19 1 C19 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET WXV 52 HETNAM WXV N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO HETNAM 2 WXV }-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE FORMUL WXV C18 H23 N7 O3 S1 RESIDUE WY1 35 CONECT CAB 4 CAR HAB1 HAB2 HAB3 CONECT CAR 3 CAB CAP CAT CONECT CAP 3 CAR CAA CAG CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAG 3 CAP CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAT HAH CONECT CAT 3 CAR CAH NAM CONECT NAM 3 CAT C4 HAM CONECT C4 3 NAM N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 CL6 N1 CONECT CL6 1 C6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 SAN CONECT SAN 2 C2 CAJ CONECT CAJ 4 SAN CAO HAJ1 HAJ2 CONECT CAO 3 CAJ OAC OAD CONECT OAC 1 CAO CONECT OAD 2 CAO HAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAM 1 NAM CONECT H5 1 C5 CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAD 1 OAD END HET WY1 35 HETNAM WY1 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-Y HETNAM 2 WY1 L}SULFANYL)ACETIC ACID FORMUL WY1 C14 H14 Cl1 N3 O2 S1 RESIDUE WY2 37 CONECT S1 2 C2 C61 CONECT C2 4 S1 C3 H21 H22 CONECT C3 3 C2 N4 C31 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 C61 CONECT C7 3 C6 O8 O8A CONECT O8 1 C7 CONECT O8A 2 C7 H8A CONECT C61 4 S1 C6 C62 H61 CONECT C62 3 C61 C66 N63 CONECT C66 3 C62 N65 H66 CONECT N65 3 C66 C64 C68 CONECT C64 3 N65 N63 S66 CONECT N63 2 C62 C64 CONECT S66 2 C64 C67 CONECT C67 3 S66 C68 C71 CONECT C68 3 N65 C67 C69 CONECT C69 4 C68 C70 H691 H692 CONECT C70 4 C69 C71 H701 H702 CONECT C71 4 C67 C70 H711 H712 CONECT C31 3 C3 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 H33 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H8A 1 O8A CONECT H61 1 C61 CONECT H66 1 C66 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H33 1 O33 END HET WY2 37 HETNAM WY2 (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL HETNAM 2 WY2 ]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID FORMUL WY2 C15 H13 N3 O4 S2 RESIDUE WY4 34 CONECT S1 2 C2 C61 CONECT C2 4 S1 C3 HC21 HC22 CONECT C3 3 C2 N4 C31 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 HC5 CONECT C6 3 C5 C7 C61 CONECT C7 3 C6 O8 HC7 CONECT O8 1 C7 CONECT C31 3 C3 O32 O33 CONECT O32 1 C31 CONECT O33 2 C31 HO1 CONECT C61 4 S1 C6 C62 H61 CONECT C62 3 C61 N63 C66 CONECT N63 2 C62 C64 CONECT C64 3 N63 N65 C67 CONECT N65 3 C64 C66 C70 CONECT C66 3 C62 N65 H66 CONECT C67 4 C64 O68 H671 H672 CONECT O68 2 C67 C69 CONECT C69 4 O68 C70 H691 H692 CONECT C70 4 N65 C69 H701 H702 CONECT HC21 1 C2 CONECT HC22 1 C2 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT H61 1 C61 CONECT H66 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H701 1 C70 CONECT H702 1 C70 CONECT HO1 1 O33 END HET WY4 34 HETNAM WY4 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FOR HETNAM 2 WY4 MYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID FORMUL WY4 C13 H13 N3 O4 S1 RESIDUE WYE 52 CONECT C1 3 C4 C9 H1 CONECT N1 2 C4 C13 CONECT O1 1 C14 CONECT C2 3 C10 C11 H2 CONECT N2 3 C5 C13 C21 CONECT O2 2 C10 C15 CONECT C3 3 C11 C12 H3 CONECT N3 3 C9 C17 C18 CONECT O3 2 C11 HO3 CONECT C4 3 C1 N1 H4 CONECT N4 3 C19 C20 C22 CONECT O4 2 C12 HO4 CONECT C5 3 N2 C8 H5 CONECT C6 3 C8 C9 C13 CONECT C7 3 C10 C12 C14 CONECT C8 3 C5 C6 C16 CONECT C9 3 C1 N3 C6 CONECT C10 3 C2 O2 C7 CONECT C11 3 C2 C3 O3 CONECT C12 3 C3 O4 C7 CONECT C13 3 N1 N2 C6 CONECT C14 3 O1 C7 C15 CONECT C15 3 O2 C14 C16 CONECT C16 3 C8 C15 H16 CONECT C17 4 N3 C19 H17 H17A CONECT C18 4 N3 C20 H18 H18A CONECT C19 4 N4 C17 H19 H19A CONECT C20 4 N4 C18 H20 H20A CONECT C21 4 N2 H21 H21A H21B CONECT C22 4 N4 H22 H22A H22B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET WYE 52 HETNAM WYE (2Z)-4,6-dihydroxy-2-{[1-methyl-4-(4-methylpiperazin-1- HETNAM 2 WYE yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene}-1-benzof HETNAM 3 WYE uran-3(2H)-one FORMUL WYE C22 H22 N4 O4 RESIDUE WYF 46 CONECT C1 4 O1 H1 H1A H1B CONECT N1 3 C5 C9 C10 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT N2 3 C11 C12 HN2 CONECT O2 1 C15 CONECT C3 3 C2 C4 H3 CONECT O3 2 C14 C21 CONECT C4 3 C3 C5 H4 CONECT O4 2 C19 HO4 CONECT C5 3 N1 C4 C6 CONECT O5 2 C17 HO5 CONECT C6 3 C5 C7 C8 CONECT C7 3 C2 C6 H7 CONECT C8 3 C6 C9 C13 CONECT C9 3 N1 C8 C12 CONECT C10 4 N1 C11 H10 H10A CONECT C11 4 N2 C10 H11 H11A CONECT C12 4 N2 C9 H12 H12A CONECT C13 3 C8 C14 H13 CONECT C14 3 O3 C13 C15 CONECT C15 3 O2 C14 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 O5 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 O4 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 O3 C16 C20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H20 1 C20 END HET WYF 46 HETNAM WYF (2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyra HETNAM 2 WYF zino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)- HETNAM 3 WYF one FORMUL WYF C21 H18 N2 O5 RESIDUE WYQ 60 CONECT C16 4 C15 H1 H2 H3 CONECT C15 4 C16 C17 O6 H4 CONECT C17 4 C15 H5 H6 H7 CONECT O6 2 C15 C14 CONECT C14 3 O6 O5 N5 CONECT O5 1 C14 CONECT N5 3 C14 S1 H8 CONECT S1 4 N5 O4 O3 C8 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C8 3 S1 C7 C9 CONECT C7 3 C8 C6 H9 CONECT C9 3 C8 C10 H10 CONECT C10 3 C9 C11 H11 CONECT C11 3 C10 O2 C6 CONECT O2 2 C11 C12 CONECT C12 4 O2 C13 H12 H13 CONECT C13 4 C12 H14 H15 H16 CONECT C6 3 C7 C11 C5 CONECT C5 3 C6 N4 N3 CONECT N4 3 C5 C4 H17 CONECT C4 3 N4 O1 C3 CONECT O1 1 C4 CONECT N3 2 C5 C2 CONECT C2 3 N3 C3 C1 CONECT C3 3 C4 C2 N2 CONECT N2 3 C3 C18 N1 CONECT C18 4 N2 H18 H19 H20 CONECT N1 2 N2 C1 CONECT C1 3 C2 N1 C19 CONECT C19 4 C1 C20 H21 H22 CONECT C20 4 C19 C21 H23 H24 CONECT C21 4 C20 H25 H26 H27 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 N5 CONECT H9 1 C7 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 N4 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C21 END HET WYQ 60 HETNAM WYQ propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-d HETNAM 2 WYQ ihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl HETNAM 3 WYQ }carbamate FORMUL WYQ C21 H27 N5 O6 S1 RESIDUE WZ1 48 CONECT O41 2 C41 HO41 CONECT C41 4 O41 C51 C31 H41 CONECT C51 4 C41 C61 O01 H51 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT O01 2 C51 C11 CONECT C11 4 O01 O11 C21 H11 CONECT O11 2 C11 C71 CONECT C71 4 O11 H71 H71A H71B CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C31 4 C41 C21 S12 H31 CONECT S12 2 C31 C12 CONECT C12 4 S12 O02 C22 H12 CONECT O02 2 C12 C52 CONECT C52 4 O02 C62 C42 H52 CONECT C62 4 C52 O62 H62 H62A CONECT O62 2 C62 HO62 CONECT C42 4 C52 O42 C32 H42 CONECT O42 2 C42 HO42 CONECT C32 4 C42 O32 C22 H32 CONECT O32 2 C32 HO32 CONECT C22 4 C12 C32 O22 H22 CONECT O22 2 C22 HO22 CONECT HO41 1 O41 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H11 1 C11 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H71B 1 C71 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H31 1 C31 CONECT H12 1 C12 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT HO62 1 O62 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H22 1 C22 CONECT HO22 1 O22 END HET WZ1 48 HETSYN WZ1 Methyl(alpha-D-mannopyranosyl)-(1->3)-S-alpha-D-mannopy HETSYN 2 WZ1 ranoside HETNAM WZ1 methyl 3-S-alpha-D-mannopyranosyl-3-thio-alpha-D-mannop HETNAM 2 WZ1 yranoside FORMUL WZ1 C13 H24 O10 S1 RESIDUE WZ2 69 CONECT C51 4 O01 C41 C61 H51 CONECT O01 2 C51 C11 CONECT C11 4 O01 O11 C21 H11 CONECT O11 2 C11 C62 CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C51 C31 O41 H41 CONECT O41 2 C41 HO41 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT C52 4 O02 C42 C62 H52 CONECT O02 2 C52 C12 CONECT C12 4 O02 O12 C01 H12 CONECT O12 2 C12 C22 CONECT C22 4 O12 H22 H22A H22B CONECT C01 4 C12 O22 C32 H01 CONECT O22 2 C01 HO22 CONECT C32 4 C01 C42 S13 H32 CONECT C42 4 C52 C32 O42 H42 CONECT O42 2 C42 HO42 CONECT C62 4 O11 C52 H62 H62A CONECT C53 4 O03 C43 C63 H53 CONECT O03 2 C53 C13 CONECT C13 4 O03 S13 C23 H13 CONECT S13 2 C32 C13 CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C23 O33 C43 H33 CONECT O33 2 C33 HO33 CONECT C43 4 C53 C33 O43 H43 CONECT O43 2 C43 HO43 CONECT C63 4 C53 O63 H63 H63A CONECT O63 2 C63 HO63 CONECT H51 1 C51 CONECT H11 1 C11 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H52 1 C52 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H01 1 C01 CONECT HO22 1 O22 CONECT H32 1 C32 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H53 1 C53 CONECT H13 1 C13 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HO63 1 O63 END HET WZ2 69 HETSYN WZ2 Methyl(alpha-D-mannopyranosyl)-(1->3)-S-[(alpha-D-manno HETSYN 2 WZ2 pyranosyl)-(1->6)]-alpha-D-mannopyranoside HETNAM WZ2 methyl alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyra HETNAM 2 WZ2 nosyl-(1->6)]-3-thio-alpha-D-mannopyranoside FORMUL WZ2 C19 H34 O15 S1 RESIDUE WZ3 69 CONECT O21 2 C21 HO21 CONECT C21 4 O21 C31 C11 H21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 C61 O51 H51 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT O51 2 C51 C11 CONECT C11 4 C21 O51 O11 H11 CONECT O11 2 C11 C32 CONECT C32 4 O11 C42 C22 H32 CONECT C42 4 C32 O42 C52 H42 CONECT O42 2 C42 HO42 CONECT C22 4 C32 O22 C12 H22 CONECT O22 2 C22 HO22 CONECT C12 4 C22 O12 O52 H12 CONECT O12 2 C12 C72 CONECT C72 4 O12 H72 H72A H72B CONECT O52 2 C12 C52 CONECT C52 4 C42 O52 C62 H52 CONECT C62 4 C52 O62 H62 H62A CONECT O62 2 C62 C13 CONECT C13 4 O62 O53 C23 H13 CONECT O53 2 C13 C53 CONECT C53 4 O53 C63 C43 H53 CONECT C63 4 C53 S63 H63 H63A CONECT S63 2 C63 HS63 CONECT C43 4 C53 O43 C33 H43 CONECT O43 2 C43 HO43 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C13 C33 O23 H23 CONECT O23 2 C23 HO23 CONECT HO21 1 O21 CONECT H21 1 C21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H11 1 C11 CONECT H32 1 C32 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H12 1 C12 CONECT H72 1 C72 CONECT H72A 1 C72 CONECT H72B 1 C72 CONECT H52 1 C52 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H13 1 C13 CONECT H53 1 C53 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HS63 1 S63 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO23 1 O23 END HET WZ3 69 HETNAM WZ3 methyl alpha-D-mannopyranosyl-(1->3)-[6-thio-alpha-D-ma HETNAM 2 WZ3 nnopyranosyl-(1->6)]-beta-D-mannopyranoside FORMUL WZ3 C19 H34 O15 S1 RESIDUE WZ4 117 CONECT O21 2 C21 HO21 CONECT C21 4 O21 C31 C11 H21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 C61 O01 H51 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT O01 2 C51 C11 CONECT C11 4 C21 O01 S62 H11 CONECT S62 2 C11 C62 CONECT C62 4 S62 C52 H62 H62A CONECT C52 4 C62 O02 C42 H52 CONECT O02 2 C52 C12 CONECT C42 4 C52 O42 C32 H42 CONECT O42 2 C42 HO42 CONECT C32 4 C42 O32 C22 H32 CONECT O32 2 C32 HO32 CONECT C22 4 C32 O22 C12 H22 CONECT O22 2 C22 HO22 CONECT C12 4 O02 C22 O63 H12 CONECT O63 2 C12 C63 CONECT C63 4 O63 C53 H63 H63A CONECT C53 4 C63 C43 O53 H53 CONECT C43 4 C53 O43 C33 H43 CONECT O43 2 C43 HO43 CONECT O53 2 C53 C13 CONECT C13 4 O53 O13 C23 H13 CONECT O13 2 C13 C73 CONECT C73 4 O13 H73 H73A H73B CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C43 C23 O14 H33 CONECT O14 2 C33 C14 CONECT C14 4 O14 O04 C24 H14 CONECT O04 2 C14 C54 CONECT C54 4 O04 C64 C44 H54 CONECT C64 4 C54 O64 H64 H64A CONECT O64 2 C64 HO64 CONECT C44 4 C54 O44 C34 H44 CONECT O44 2 C44 HO44 CONECT C34 4 C44 O34 C24 H34 CONECT O34 2 C34 HO34 CONECT C24 4 C14 C34 O15 H24 CONECT O15 2 C24 C15 CONECT C15 4 O15 O55 C25 H15 CONECT O55 2 C15 C55 CONECT C55 4 O55 C65 C45 H55 CONECT C65 4 C55 O65 H65 H65A CONECT O65 2 C65 HO65 CONECT C45 4 C55 O45 C35 H45 CONECT O45 2 C45 HO45 CONECT C35 4 C45 O35 C25 H35 CONECT O35 2 C35 HO35 CONECT C25 4 C15 C35 N25 H25 CONECT N25 3 C25 C75 HN25 CONECT C75 3 N25 O75 C85 CONECT O75 1 C75 CONECT C85 4 C75 H85 H85A H85B CONECT HO21 1 O21 CONECT H21 1 C21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H11 1 C11 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H52 1 C52 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H12 1 C12 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H53 1 C53 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H13 1 C13 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H73B 1 C73 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT H14 1 C14 CONECT H54 1 C54 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT HO64 1 O64 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H24 1 C24 CONECT H15 1 C15 CONECT H55 1 C55 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT HO65 1 O65 CONECT H45 1 C45 CONECT HO45 1 O45 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H25 1 C25 CONECT HN25 1 N25 CONECT H85 1 C85 CONECT H85A 1 C85 CONECT H85B 1 C85 END HET WZ4 117 HETSYN WZ4 Methyl(2-deoxy-2-acetamido-beta-D-glucopyranosyl)-(1->2 HETSYN 2 WZ4 )-ALPHA-D-MANNOPYRANOSYL-(1->3)-[ALPHA-D-MANNOPYRANOSYL HETSYN 3 WZ4 -(1->6)-6-THIO-ALPHA-D-MANNOPYRANOSYL-(1->6)]-BETA-D-MA HETSYN 4 WZ4 NNOPYRANOSIDE HETNAM WZ4 methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1 HETNAM 2 WZ4 ->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyrano HETNAM 3 WZ4 syl-(1->6)-6-thio-alpha-D-mannopyranosyl-(1->6)]-beta-D HETNAM 4 WZ4 -mannopyranoside FORMUL WZ4 C33 H57 N1 O25 S1 RESIDUE WZ5 117 CONECT O21 2 C21 HO21 CONECT C21 4 O21 C31 C11 H21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 C61 O01 H51 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 HO61 CONECT O01 2 C51 C11 CONECT C11 4 C21 O01 O62 H11 CONECT O62 2 C11 C62 CONECT C62 4 O62 C52 H62 H62A CONECT C52 4 C62 O02 C42 H52 CONECT O02 2 C52 C12 CONECT C42 4 C52 O42 C32 H42 CONECT O42 2 C42 HO42 CONECT C32 4 C42 O32 C22 H32 CONECT O32 2 C32 HO32 CONECT C22 4 C32 O22 C12 H22 CONECT O22 2 C22 HO22 CONECT C12 4 O02 C22 O63 H12 CONECT O63 2 C12 C63 CONECT C63 4 O63 C53 H63 H63A CONECT C53 4 C63 C43 O53 H53 CONECT C43 4 C53 O43 C33 H43 CONECT O43 2 C43 HO43 CONECT O53 2 C53 C13 CONECT C13 4 O53 O13 C23 H13 CONECT O13 2 C13 C73 CONECT C73 4 O13 H73 H73A H73B CONECT C23 4 C13 O23 C33 H23 CONECT O23 2 C23 HO23 CONECT C33 4 C43 C23 O14 H33 CONECT O14 2 C33 C14 CONECT C14 4 O14 O04 C24 H14 CONECT O04 2 C14 C54 CONECT C54 4 O04 C64 C44 H54 CONECT C64 4 C54 O64 H64 H64A CONECT O64 2 C64 HO64 CONECT C44 4 C54 O44 C34 H44 CONECT O44 2 C44 HO44 CONECT C34 4 C44 O34 C24 H34 CONECT O34 2 C34 HO34 CONECT C24 4 C14 C34 O15 H24 CONECT O15 2 C24 C15 CONECT C15 4 O15 O55 C25 H15 CONECT O55 2 C15 C55 CONECT C55 4 O55 C65 C45 H55 CONECT C65 4 C55 O65 H65 H65A CONECT O65 2 C65 HO65 CONECT C45 4 C55 O45 C35 H45 CONECT O45 2 C45 HO45 CONECT C35 4 C45 O35 C25 H35 CONECT O35 2 C35 HO35 CONECT C25 4 C15 C35 N25 H25 CONECT N25 3 C25 C75 HN25 CONECT C75 3 N25 C85 O75 CONECT C85 4 C75 H85 H85A H85B CONECT O75 1 C75 CONECT HO21 1 O21 CONECT H21 1 C21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT HO61 1 O61 CONECT H11 1 C11 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H52 1 C52 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H12 1 C12 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H53 1 C53 CONECT H43 1 C43 CONECT HO43 1 O43 CONECT H13 1 C13 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H73B 1 C73 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H33 1 C33 CONECT H14 1 C14 CONECT H54 1 C54 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT HO64 1 O64 CONECT H44 1 C44 CONECT HO44 1 O44 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H24 1 C24 CONECT H15 1 C15 CONECT H55 1 C55 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT HO65 1 O65 CONECT H45 1 C45 CONECT HO45 1 O45 CONECT H35 1 C35 CONECT HO35 1 O35 CONECT H25 1 C25 CONECT HN25 1 N25 CONECT H85 1 C85 CONECT H85A 1 C85 CONECT H85B 1 C85 END HET WZ5 117 HETSYN WZ5 Methyl(2-deoxy-2-acetamido-beta-D-glucopyranosyl)-(1->2 HETSYN 2 WZ5 )-(alpha-D-mannopyranosyl)-(1->3)-[(alpha-D-mannopyrano HETSYN 3 WZ5 syl)-(1->6)-(alpha-D-mannopyranosyl)-(1->6)]-beta-D-man HETSYN 4 WZ5 nopyranoside HETNAM WZ5 methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1 HETNAM 2 WZ5 ->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyrano HETNAM 3 WZ5 syl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannop HETNAM 4 WZ5 yranoside FORMUL WZ5 C33 H57 N1 O26 RESIDUE WZA 53 CONECT C1 3 C2 O3 C6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C2 3 C1 C3 O4 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT S1 4 O1 O2 N1 O3 CONECT N1 3 S1 H11N H12N CONECT O3 2 C1 S1 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 H6 CONECT O4 2 C2 C7 CONECT C7 4 O4 H71C H72C H73C CONECT C8 4 C4 C12 CAW H8 CONECT C10 4 C11 CAW H101 H102 CONECT C11 4 C5 C10 H111 H112 CONECT C12 4 C8 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C16 C17 CONECT C15 4 C14 C19 OAF H15 CONECT C16 4 C14 H161 H162 H163 CONECT C17 4 C14 C18 CAW H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C15 C18 H191 H192 CONECT CAW 4 C8 C10 C17 HAW CONECT OAF 2 C15 HAF CONECT H6 1 C6 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HAW 1 CAW CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HAF 1 OAF CONECT H181 1 C18 CONECT H182 1 C18 END HET WZA 53 HETNAM WZA (9BETA,14BETA,17BETA)-17-HYDROXY-2-METHOXYESTRA-1,3,5(1 HETNAM 2 WZA 0)-TRIEN-3-YL SULFAMATE FORMUL WZA C19 H27 N1 O5 S1 RESIDUE WZB 60 CONECT OAH 1 SBD CONECT SBD 4 OAH OAG NAD OAS CONECT OAG 1 SBD CONECT NAD 3 SBD HAD1 HAD2 CONECT OAS 2 SBD CAX CONECT CAX 4 OAS CAM CBB HAX CONECT CAM 4 CAX CAO HAM1 HAM2 CONECT CAO 4 CAM CBA HAO1 HAO2 CONECT CBB 4 CAX CBA CAB CAQ CONECT CBA 4 CAO CBB CAZ HBA CONECT CAB 4 CBB HAB1 HAB2 HAB3 CONECT CAQ 4 CBB CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAY HAP1 HAP2 CONECT CAY 4 CAP CAZ CAW HAY CONECT CAZ 4 CBA CAY CAN HAZ CONECT CAN 4 CAZ CAL HAN1 HAN2 CONECT CAL 4 CAN CAU HAL1 HAL2 CONECT CAU 3 CAL CAI CAW CONECT CAI 3 CAU CAV HAI CONECT CAW 3 CAY CAU CAJ CONECT CAJ 3 CAW CAT HAJ CONECT CAT 3 CAJ CAK CAV CONECT CAK 4 CAT CAA HAK1 HAK2 CONECT CAA 4 CAK HAA1 HAA2 HAA3 CONECT CAV 3 CAI CAT OAR CONECT OAR 2 CAV SBC CONECT SBC 4 OAR OAF OAE NAC CONECT OAF 1 SBC CONECT OAE 1 SBC CONECT NAC 3 SBC HAC1 HAC2 CONECT HAD1 1 NAD CONECT HAD2 1 NAD CONECT HAX 1 CAX CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HBA 1 CBA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAZ 1 CAZ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAY 1 CAY CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 NAC CONECT HAC2 1 NAC END HET WZB 60 HETSYN WZB 2-ETHYLESTRADIOL 3,17-O,O-BIS-SULFAMATE HETNAM WZB (9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-T HETNAM 2 WZB RIENE-3,17-DIYL DISULFAMATE FORMUL WZB C20 H30 N2 O6 S2 RESIDUE WZC 53 CONECT OAD 1 SAZ CONECT SAZ 4 OAD OAE NAC OAP CONECT OAE 1 SAZ CONECT NAC 3 SAZ HAC1 HAC2 CONECT OAP 2 SAZ CAV CONECT CAV 4 OAP CAK CAY HAV CONECT CAK 4 CAV CAM HAK1 HAK2 CONECT CAM 4 CAK CAX HAM1 HAM2 CONECT CAX 4 CAM CAW CAY HAX CONECT CAW 4 CAX CAJ CAU HAW CONECT CAJ 4 CAW CAI HAJ1 HAJ2 CONECT CAI 4 CAJ CAR HAI1 HAI2 CONECT CAR 3 CAI CAG CAT CONECT CAG 3 CAR CAQ HAG CONECT CAQ 3 CAG OAF CAS CONECT OAF 2 CAQ HAF CONECT CAS 3 CAQ OAO CAH CONECT OAO 2 CAS CAA CONECT CAA 4 OAO HAA1 HAA2 HAA3 CONECT CAH 3 CAS CAT HAH CONECT CAT 3 CAR CAH CAU CONECT CAU 4 CAW CAT CAL HAU CONECT CAL 4 CAU CAN HAL1 HAL2 CONECT CAN 4 CAL CAY HAN1 HAN2 CONECT CAY 4 CAV CAX CAN CAB CONECT CAB 4 CAY HAB1 HAB2 HAB3 CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HAV 1 CAV CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAU 1 CAU CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAG 1 CAG CONECT HAF 1 OAF CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET WZC 53 HETSYN WZC 2-METHOXYESTRADIOL 17-O-SULFAMATE HETNAM WZC (13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-1,3,5 HETNAM 2 WZC (10)-TRIEN-17-YL SULFAMATE FORMUL WZC C19 H27 N1 O5 S1 RESIDUE WZV 51 CONECT F30 1 C28 CONECT C28 4 F30 F31 F29 C27 CONECT F31 1 C28 CONECT F29 1 C28 CONECT C27 4 C28 O26 H271 H272 CONECT O26 2 C27 C18 CONECT C18 3 O26 C23 C19 CONECT C23 3 C18 N22 H23 CONECT N22 2 C23 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 N22 C20 C24 CONECT C24 3 C21 O25 N13 CONECT O25 1 C24 CONECT N13 3 C24 C7 H13 CONECT C7 3 N13 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C12 C10 C1 CONECT C1 4 C11 C2 C14 N6 CONECT C2 4 C1 C3 H21C H22C CONECT C3 3 C2 O16 N4 CONECT O16 1 C3 CONECT C14 4 C1 H141 H142 H143 CONECT N6 2 C1 C5 CONECT C5 3 N6 N15 N4 CONECT N15 3 C5 H151 H152 CONECT N4 3 C3 C5 C17 CONECT C17 4 N4 H171 H172 H173 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H13 1 N13 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET WZV 51 HETNAM WZV 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [ HETNAM 2 WZV 3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-py HETNAM 3 WZV rimidin-4-yl)-phenyl]-amide FORMUL WZV C20 H20 F3 N5 O3 RESIDUE X 74 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 3 C8 C5 C8A CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1 3 O1 C2A C12 CONECT O1 1 C1 CONECT C2A 4 C1 C3 H2A1 H2A2 CONECT C3 4 C2A C3A H31 H32 CONECT C3A 3 C3 C4A C12 CONECT C4A 3 C3A C4B C10 CONECT C4B 3 C4A O4 C5B CONECT O4 2 C4B CM CONECT CM 4 O4 HM1 HM2 HM3 CONECT C5B 3 C4B C5M H5B CONECT C5M 3 C5B O6A C9B CONECT O6A 2 C5M C6A CONECT C6A 4 O6A O7 C9A H6A CONECT O7 2 C6A C8A CONECT C8A 4 N7 O7 C9 H8A CONECT C9 4 C8A O9 C9A H9 CONECT O9 2 C9 HO9 CONECT C9A 4 C6A C9 C9B H9A CONECT C9B 3 C5M C9A C10 CONECT C10 3 C4A C9B O10 CONECT O10 2 C10 C11 CONECT C11 3 O10 O11 C12 CONECT O11 1 C11 CONECT C12 3 C1 C3A C11 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H31 1 C3 CONECT H32 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H5B 1 C5B CONECT H6A 1 C6A CONECT H8A 1 C8A CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H9A 1 C9A END HET X 74 HETNAM X 2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOX HETNAM 2 X IN)GUANOSINE MONOPHOSPHATE FORMUL X C27 H27 N5 O14 P1 1+ RESIDUE X00 113 CONECT O2 1 C33 CONECT C33 3 O2 N2 C3 CONECT N2 3 C33 C38 C34 CONECT C38 4 N2 C37 H1 H2 CONECT C37 4 C38 C36 H3 H4 CONECT C36 4 C37 C39 C35 H5 CONECT C39 3 C36 C45 C40 CONECT C45 3 C39 C43 H6 CONECT C43 3 C45 C44 C42 CONECT C44 4 C43 N3 H7 H8 CONECT N3 3 C44 H9 H10 CONECT C42 3 C43 C41 H12 CONECT C41 3 C42 C40 H13 CONECT C40 3 C39 C41 H14 CONECT C35 4 C36 C34 H15 H16 CONECT C34 4 N2 C35 H17 H18 CONECT C3 3 C33 C2 C4 CONECT C2 3 C3 C1 H19 CONECT C4 3 C3 C5 H20 CONECT C5 3 C4 C6 SI1 CONECT C6 3 C5 C1 H21 CONECT C1 3 C2 C6 S CONECT S 2 C1 C CONECT C 4 S H22 H23 H24 CONECT SI1 4 C5 C8 C9 O CONECT C8 4 SI1 H25 H26 H27 CONECT C9 4 SI1 H28 H29 H30 CONECT O 2 SI1 SI2 CONECT SI2 4 O C11 C12 C13 CONECT C11 4 SI2 H31 H32 H33 CONECT C12 4 SI2 H34 H35 H36 CONECT C13 3 SI2 C19 C14 CONECT C19 3 C13 C18 H37 CONECT C18 3 C19 C17 C20 CONECT C17 3 C18 C15 H38 CONECT C15 3 C17 S1 C14 CONECT S1 2 C15 C16 CONECT C16 4 S1 H39 H40 H41 CONECT C14 3 C13 C15 H42 CONECT C20 3 C18 O1 N CONECT O1 1 C20 CONECT N 3 C20 C25 C21 CONECT C25 4 N C24 H43 H44 CONECT C24 4 C25 C23 H45 H46 CONECT C23 4 C24 C22 C26 H47 CONECT C22 4 C23 C21 H48 H49 CONECT C21 4 N C22 H50 H51 CONECT C26 3 C23 C32 C27 CONECT C32 3 C26 C30 H52 CONECT C30 3 C32 C31 C29 CONECT C31 4 C30 N1 H53 H54 CONECT N1 3 C31 H55 H56 CONECT C29 3 C30 C28 H58 CONECT C28 3 C29 C27 H59 CONECT C27 3 C26 C28 H60 CONECT H1 1 C38 CONECT H2 1 C38 CONECT H3 1 C37 CONECT H4 1 C37 CONECT H5 1 C36 CONECT H6 1 C45 CONECT H7 1 C44 CONECT H8 1 C44 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H12 1 C42 CONECT H13 1 C41 CONECT H14 1 C40 CONECT H15 1 C35 CONECT H16 1 C35 CONECT H17 1 C34 CONECT H18 1 C34 CONECT H19 1 C2 CONECT H20 1 C4 CONECT H21 1 C6 CONECT H22 1 C CONECT H23 1 C CONECT H24 1 C CONECT H25 1 C8 CONECT H26 1 C8 CONECT H27 1 C8 CONECT H28 1 C9 CONECT H29 1 C9 CONECT H30 1 C9 CONECT H31 1 C11 CONECT H32 1 C11 CONECT H33 1 C11 CONECT H34 1 C12 CONECT H35 1 C12 CONECT H36 1 C12 CONECT H37 1 C19 CONECT H38 1 C17 CONECT H39 1 C16 CONECT H40 1 C16 CONECT H41 1 C16 CONECT H42 1 C14 CONECT H43 1 C25 CONECT H44 1 C25 CONECT H45 1 C24 CONECT H46 1 C24 CONECT H47 1 C23 CONECT H48 1 C22 CONECT H49 1 C22 CONECT H50 1 C21 CONECT H51 1 C21 CONECT H52 1 C32 CONECT H53 1 C31 CONECT H54 1 C31 CONECT H55 1 N1 CONECT H56 1 N1 CONECT H58 1 C29 CONECT H59 1 C28 CONECT H60 1 C27 END HET X00 113 HETNAM X00 {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methyls HETNAM 2 X00 ulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl HETNAM 3 X00 ]piperidin-1-yl}methanone) FORMUL X00 C44 H58 N4 O3 S2 Si2 RESIDUE X01 23 CONECT N01 2 C13 C15 CONECT N02 2 C13 C14 CONECT N03 2 C14 C15 CONECT N04 3 C14 HN04 HN0A CONECT N05 1 C16 CONECT C06 3 C07 C12 C16 CONECT C07 3 C06 C09 H07 CONECT C09 3 C07 C10 H09 CONECT C10 3 C09 C11 O17 CONECT C11 3 C10 C12 C13 CONECT C12 3 C06 C11 H12 CONECT C13 3 N01 N02 C11 CONECT C14 3 N02 N03 N04 CONECT C15 3 N01 N03 H15 CONECT C16 2 N05 C06 CONECT O17 2 C10 HO17 CONECT HN04 1 N04 CONECT HN0A 1 N04 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H15 1 C15 CONECT HO17 1 O17 END HET X01 23 HETNAM X01 3-(4-amino-1,3,5-triazin-2-yl)-4-hydroxybenzonitrile FORMUL X01 C10 H7 N5 O1 RESIDUE X02 31 CONECT C1 3 C2 H1 H1A CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 N6 S9 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 N10 CONECT C8 3 C7 S9 C11 CONECT S9 2 C5 C8 CONECT N10 3 C7 HN10 HN1A CONECT C11 3 C8 C12 O18 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET X02 31 HETNAM X02 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phen HETNAM 2 X02 yl)methanone FORMUL X02 C13 H13 N3 O1 S1 RESIDUE X03 40 CONECT N1 2 N2 C5 CONECT N2 3 N1 C3 HN2 CONECT C3 3 N2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 N7 O9 CONECT N7 3 C6 N8 HN7 CONECT N8 3 N7 HN8 HN8A CONECT O9 1 C6 CONECT C10 4 C3 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C4 C12 H13 H13A CONECT C14 4 C12 C15 C17 C18 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C14 H17 H17A H17B CONECT C18 4 C14 H18 H18A H18B CONECT HN2 1 N2 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET X03 40 HETNAM X03 (5R)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indaz HETNAM 2 X03 ole-3-carbohydrazide FORMUL X03 C13 H22 N4 O1 RESIDUE X04 28 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT OP3 2 P HP3 CONECT OP4 2 P C5A CONECT C5A 4 OP4 C5 H5A1 H5A2 CONECT C5 3 C5A C6 C4 CONECT C6 3 C5 N2 N1 CONECT N2 3 C6 HN21 HN22 CONECT N1 2 C6 C2 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C5 C3 C4A CONECT C4A 3 C4 O1 H4A CONECT O1 1 C4A CONECT HP2 1 OP2 CONECT HP3 1 OP3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A END HET X04 28 HETSYN X04 6-AMINO-PYRIDOXAL-5'-PHOSPHATE HETNAM X04 (2-AMINO-4-FORMYL-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL HETNAM 2 X04 DIHYDROGEN PHOSPHATE FORMUL X04 C8 H11 N2 O6 P1 RESIDUE X05 29 CONECT OAD 2 CAK HAD CONECT CAK 4 OAD CAL CAJ HAK CONECT CAL 4 CAK CAI NAM HAL CONECT CAI 4 CAL OAB CAE HAI CONECT OAB 2 CAI HAB CONECT CAE 4 CAI CAF HAE1 HAE2 CONECT CAF 4 CAE NAM HAF1 HAF2 CONECT NAM 3 CAL CAF CAG CONECT CAG 4 NAM CAH HAG1 HAG2 CONECT CAH 4 CAG NAA CAJ HAH CONECT NAA 3 CAH HAA1 HAA2 CONECT CAJ 4 CAK CAH OAC HAJ CONECT OAC 2 CAJ HAC CONECT HAD 1 OAD CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAB 1 OAB CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH 1 CAH CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAC 1 OAC END HET X05 29 HETSYN X05 (1S,6S,7R,8R,8AR)-6-AMINOOCTAHYDROINDOLIZINE-1,7,8-TRIO HETSYN 2 X05 L HETNAM X05 AMINO-CASTANOSPERMINE FORMUL X05 C8 H16 N2 O3 RESIDUE X06 24 CONECT N01 2 C12 C13 CONECT N02 2 C13 C14 CONECT N03 2 C12 C14 CONECT N04 3 C13 HN04 HN0A CONECT N05 3 C14 HN05 HN0B CONECT C06 3 C07 C11 CL16 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 O15 CONECT C10 3 C09 C11 C12 CONECT C11 3 C06 C10 H11 CONECT C12 3 N01 N03 C10 CONECT C13 3 N01 N02 N04 CONECT C14 3 N02 N03 N05 CONECT O15 2 C09 HO15 CONECT CL16 1 C06 CONECT HN04 1 N04 CONECT HN0A 1 N04 CONECT HN05 1 N05 CONECT HN0B 1 N05 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H11 1 C11 CONECT HO15 1 O15 END HET X06 24 HETNAM X06 4-chloro-2-(4,6-diamino-1,3,5-triazin-2-yl)phenol FORMUL X06 C9 H8 Cl1 N5 O1 RESIDUE X07 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C14 HN7 CONECT C8 3 C5 N9 O10 CONECT N9 3 C8 HN9 HN9A CONECT O10 1 C8 CONECT N11 3 C3 O12 O13 CONECT O12 1 N11 CONECT O13 1 N11 CONECT C14 4 N7 C18 H14 H14A CONECT C15 3 N16 C20 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C14 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET X07 32 HETNAM X07 5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide FORMUL X07 C13 H12 N4 O3 RESIDUE X09 29 CONECT OAC 2 CAI HAC CONECT CAI 4 OAC CAJ CAK HAI CONECT CAJ 4 CAI OAD CAL HAJ CONECT OAD 2 CAJ HAD CONECT CAL 4 CAJ CAH NAM HAL CONECT CAH 4 CAL OAB CAF HAH CONECT OAB 2 CAH HAB CONECT CAF 4 CAH CAG HAF1 HAF2 CONECT CAG 4 CAF NAM HAG1 HAG2 CONECT NAM 3 CAL CAG CAK CONECT CAK 4 CAI NAM CAE HAK CONECT CAE 4 CAK NAA HAE1 HAE2 CONECT NAA 3 CAE HAA1 HAA2 CONECT HAC 1 OAC CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAD 1 OAD CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAB 1 OAB CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET X09 29 HETSYN X09 (1R,2R,3R,7S,7AR)-3-(AMINOMETHYL)HEXAHYDRO-1H-PYRROLIZI HETSYN 2 X09 NE-1,2,7-TRIOL HETNAM X09 AMINO-AUSTRALINE FORMUL X09 C8 H16 N2 O3 RESIDUE X0A 34 CONECT N01 2 C12 C13 CONECT N02 2 C13 C14 CONECT N03 2 C12 C14 CONECT N04 3 C13 HN04 HN0A CONECT N05 3 C14 C15 HN05 CONECT C06 3 C07 C11 CL22 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 O21 CONECT C10 3 C09 C11 C12 CONECT C11 3 C06 C10 H11 CONECT C12 3 N01 N03 C10 CONECT C13 3 N01 N02 N04 CONECT C14 3 N02 N03 N05 CONECT C15 3 N05 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 2 C09 HO21 CONECT CL22 1 C06 CONECT HN04 1 N04 CONECT HN0A 1 N04 CONECT HN05 1 N05 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO21 1 O21 END HET X0A 34 HETNAM X0A 2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chloro HETNAM 2 X0A phenol FORMUL X0A C15 H12 Cl1 N5 O1 RESIDUE X0B 70 CONECT O1 2 C19 H1 CONECT C19 3 O1 O C18 CONECT O 1 C19 CONECT C18 3 C19 N3 C20 CONECT N3 2 C18 C17 CONECT C20 3 C18 C21 S1 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 C25 CONECT C25 3 O24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C31 C27 CONECT C31 4 C28 N4 H311 H312 CONECT N4 3 C31 H41N H42N CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT S1 2 C20 C17 CONECT C17 3 N3 S1 C14 CONECT C14 3 C17 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C16 C10 C12 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 C7 CONECT C7 3 C8 C12 N2 CONECT N2 2 C7 N1 CONECT N1 3 N2 C6 HA CONECT C6 3 N1 S N CONECT S 2 C6 C3 CONECT C3 3 S C2 C4 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C HB CONECT N 2 C6 C4 CONECT C4 3 C3 N C5 CONECT C5 3 C4 C H5 CONECT C 3 C1 C5 H CONECT H1 1 O1 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H27 1 C27 CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT HA 1 N1 CONECT H2 1 C2 CONECT HB 1 C1 CONECT H 1 C CONECT H5 1 C5 END HET X0B 70 HETNAM X0B 5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-ben HETNAM 2 X0B zothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthale HETNAM 3 X0B n-2-yl]-1,3-thiazole-4-carboxylic acid FORMUL X0B C31 H29 N5 O3 S2 RESIDUE X0D 63 CONECT O2 2 C21 H2 CONECT C21 3 O2 O1 C20 CONECT O1 1 C21 CONECT C20 4 C21 C22 N19 H20 CONECT C22 4 C20 S23 H221 H222 CONECT S23 2 C22 C24 CONECT C24 4 S23 C25 H241 H242 CONECT C25 4 C24 C27 C26 H25 CONECT C27 4 C25 H271 H272 H273 CONECT C26 4 C25 H261 H262 H263 CONECT N19 3 C20 C19 H19 CONECT C19 3 N19 O19 N15 CONECT O19 1 C19 CONECT N15 3 C19 C16 C15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C15 3 N15 O15 C11 CONECT O15 1 C15 CONECT C11 3 C15 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C8 CONECT C8 2 C9 C7 CONECT C7 2 C8 C1 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 F4 C3 CONECT F4 1 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 F2 CONECT F2 1 C2 CONECT H2 1 O2 CONECT H20 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H19 1 N19 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 END HET X0D 63 HETNAM X0D (R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROP HETNAM 2 X0D YLUREIDO)-3-(ISOBUTYLTHIO) PROPANOIC ACID FORMUL X0D C26 H28 F2 N2 O4 S1 RESIDUE X0J 101 CONECT C1 3 C2 C6 H1 CONECT N1 3 C13 C14 C17 CONECT O1 1 C24 CONECT S1 4 O2 N3 O3 C25 CONECT C2 3 C1 C3 H2 CONECT N2 3 C15 C16 C18 CONECT O2 1 S1 CONECT S2 2 C36 C37 CONECT C3 3 C2 C4 H3 CONECT N3 3 S1 C24 HN3 CONECT O3 1 S1 CONECT C4 3 C3 C5 H4 CONECT N4 3 O4 O5 C29 CONECT O4 1 N4 CONECT C5 3 C4 C6 H5 CONECT N5 3 C28 C31 HN5 CONECT O5 1 N4 CONECT C6 3 C1 C5 C7 CONECT N6 3 C33 C34 C35 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 4 N1 C11 H13 H13A CONECT C14 4 N1 C15 H14 H14A CONECT C15 4 N2 C14 H15 H15A CONECT C16 4 N2 C17 H16 H16A CONECT C17 4 N1 C16 H17 H17A CONECT C18 3 N2 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 O1 N3 C21 CONECT C25 3 S1 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 N5 C27 C29 CONECT C29 3 N4 C28 C30 CONECT C30 3 C25 C29 H30 CONECT C31 4 N5 C32 C36 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 N6 C32 H33 H33A CONECT C34 4 N6 H34 H34A H34B CONECT C35 4 N6 H35 H35A H35B CONECT C36 4 S2 C31 H36 H36A CONECT C37 3 S2 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 END HET X0J 101 HETNAM X0J 4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-N-{[4-({(1R)- HETNAM 2 X0J 3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amin HETNAM 3 X0J o)-3-nitrophenyl]sulfonyl}benzamide FORMUL X0J C42 H46 N6 O5 S2 RESIDUE X0P 67 CONECT C1 3 C2 C3 C40 CONECT C2 3 C1 C4 C50 CONECT C3 3 C1 C11 H3 CONECT C4 3 C2 C14 H4 CONECT C5 3 C8 C15 H5 CONECT C6 3 C9 C13 H6 CONECT C7 3 C10 C13 H7 CONECT C8 3 C5 C16 H8 CONECT C9 3 C6 C18 H9 CONECT C10 3 C7 C18 H10 CONECT C11 3 C3 C14 C19 CONECT C12 3 C15 C17 C20 CONECT C13 3 C6 C7 C25 CONECT C14 3 C4 C11 C26 CONECT C15 3 C5 C12 C27 CONECT C16 3 C8 C17 H16 CONECT C17 3 C12 C16 O6 CONECT C18 3 C9 C10 O8 CONECT C19 3 C11 N1 O3 CONECT C20 3 C12 O1 O4 CONECT C21 3 C29 C40 H21 CONECT C22 4 O6 H221 H222 H223 CONECT C24 4 O8 H241 H242 H243 CONECT C25 4 C13 N1 H251 H252 CONECT C26 4 C14 N2 H261 H262 CONECT C27 4 C15 N2 H271 H272 CONECT C28 4 N2 H281 H282 H283 CONECT C29 3 C21 C50 H29 CONECT N1 3 C19 C25 H1 CONECT N2 3 C26 C27 C28 CONECT O1 2 C20 HA CONECT O3 1 C19 CONECT C40 3 C1 C21 H40 CONECT O4 1 C20 CONECT C50 3 C2 C29 H50 CONECT O6 2 C17 C22 CONECT O8 2 C18 C24 CONECT H3 1 C3 CONECT H40 1 C40 CONECT H4 1 C4 CONECT H50 1 C50 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H1 1 N1 CONECT HA 1 O1 CONECT H21 1 C21 CONECT H29 1 C29 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 END HET X0P 67 HETNAM X0P 2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naph HETNAM 2 X0P thalen-2-yl]methyl-methyl-amino]methyl]benzoic acid FORMUL X0P C30 H30 N2 O5 RESIDUE X0Q 31 CONECT O22 1 S21 CONECT S21 4 O22 O23 N24 C19 CONECT O23 1 S21 CONECT N24 3 S21 H242 H241 CONECT C19 3 S21 S20 C18 CONECT S20 2 C19 C16 CONECT C16 3 S20 C17 C14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 H18 CONECT C14 3 C16 C15 N13 CONECT C15 3 C14 N11 H15 CONECT N11 3 C15 N12 C10 CONECT N12 2 N11 N13 CONECT N13 2 C14 N12 CONECT C10 3 N11 C9 C3 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C4 H7 CONECT C4 3 C7 C3 C5 CONECT C3 3 C10 C4 H3 CONECT C5 2 C4 N22 CONECT N22 1 C5 CONECT H242 1 N24 CONECT H241 1 N24 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H9 1 C9 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H7 1 C7 END HET X0Q 31 HETNAM X0Q 5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sul HETNAM 2 X0Q fonamide FORMUL X0Q C13 H9 N5 O2 S2 RESIDUE X0R 64 CONECT BR 1 C28 CONECT C28 3 BR C27 C29 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C25 H30 CONECT C25 3 C26 C30 C24 CONECT C24 4 C25 S23 H241 H242 CONECT S23 2 C24 C22 CONECT C22 4 S23 C20 H221 H222 CONECT C20 4 C22 C21 N19 H20 CONECT C21 3 C20 O2 O1 CONECT O2 1 C21 CONECT O1 2 C21 H1 CONECT N19 3 C20 C19 H19 CONECT C19 3 N19 O19 N15 CONECT O19 1 C19 CONECT N15 3 C19 C16 C15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C15 3 N15 O15 C11 CONECT O15 1 C15 CONECT C11 3 C15 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C8 CONECT C8 2 C9 C7 CONECT C7 2 C8 C1 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 F4 C3 CONECT F4 1 C4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 F2 CONECT F2 1 C2 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H20 1 C20 CONECT H19 1 N19 CONECT H1 1 O1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 END HET X0R 64 HETNAM X0R (R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL) HETNAM 2 X0R ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID FORMUL X0R C29 H25 Br1 F2 N2 O4 S1 RESIDUE X0T 32 CONECT CAB 4 N3 HAB1 HAB2 HAB3 CONECT N3 3 CAB C2 C4 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 CAA C6 CONECT CAA 4 N1 HAA1 HAA2 HAA3 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C6 C4 N7 CONECT C4 3 N3 C5 N9 CONECT N9 2 C4 C8 CONECT C8 3 N9 N7 H8 CONECT N7 3 C5 C8 CAI CONECT CAI 4 N7 CAO HAI1 HAI2 CONECT CAO 4 CAI OAF CAH HAO CONECT OAF 2 CAO HAF CONECT CAH 4 CAO OAE HAH1 HAH2 CONECT OAE 2 CAH HAE CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H8 1 C8 CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAO 1 CAO CONECT HAF 1 OAF CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAE 1 OAE END HET X0T 32 HETSYN X0T DIPROPHYLLINE HETNAM X0T 7-[(2S)-2,3-DIHYDROXYPROPYL]-1,3-DIMETHYL-3,7-DIHYDRO-1 HETNAM 2 X0T H-PURINE-2,6-DIONE FORMUL X0T C10 H14 N4 O4 RESIDUE X0U 22 CONECT N1 2 C6 C9 CONECT N2 3 C9 H21N H22N CONECT C1 3 C2 C5 O1 CONECT C2 3 C1 C8 O2 CONECT C3 4 C4 O2 H31C H32C CONECT C4 4 C3 O1 H41C H42C CONECT C5 3 C1 C6 H5 CONECT C6 3 N1 C5 C7 CONECT C7 3 C6 C8 S CONECT C8 3 C2 C7 H8 CONECT C9 3 N1 N2 S CONECT O1 2 C1 C4 CONECT O2 2 C2 C3 CONECT S 2 C7 C9 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 END HET X0U 22 HETNAM X0U 6,7-DIHYDRO[1,4]DIOXINO[2,3-F][1,3]BENZOTHIAZOL-2-AMINE FORMUL X0U C9 H8 N2 O2 S1 RESIDUE X0V 19 CONECT C1 4 C2 F1 F2 F3 CONECT C2 3 C1 C4 C7 CONECT C3 3 C4 C6 N1 CONECT C4 3 C2 C3 H4 CONECT C6 3 C3 C8 N2 CONECT C7 3 C2 C8 H7 CONECT F1 1 C1 CONECT F2 1 C1 CONECT F3 1 C1 CONECT C8 3 C6 C7 H8 CONECT N1 3 C3 H11N H12N CONECT N2 3 C6 H21N H22N CONECT H4 1 C4 CONECT H7 1 C7 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H8 1 C8 CONECT H21N 1 N2 CONECT H22N 1 N2 END HET X0V 19 HETNAM X0V 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE FORMUL X0V C7 H7 F3 N2 RESIDUE X0W 25 CONECT N 2 C8 C9 CONECT C1 3 C2 C8 S CONECT O1 2 C3 C4 CONECT C2 3 C1 C3 H2 CONECT O2 2 C5 C6 CONECT C3 3 O1 C2 C5 CONECT C4 4 O1 H41C H42C H43C CONECT C5 3 O2 C3 C7 CONECT C6 4 O2 H61C H62C H63C CONECT C7 3 C5 C8 H7 CONECT C8 3 N C1 C7 CONECT C9 3 N C10 S CONECT C10 4 C9 H101 H102 H103 CONECT S 2 C1 C9 CONECT H2 1 C2 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET X0W 25 HETNAM X0W 5,6-DIMETHOXY-2-METHYL-1,3-BENZOTHIAZOLE FORMUL X0W C10 H11 N1 O2 S1 RESIDUE X11 24 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N8 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 C9 CONECT N7 3 C2 HN7 HN7A CONECT N8 3 C4 HN8 HN8A CONECT C9 3 C6 C10 C14 CONECT C10 3 C9 C11 O15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT O15 2 C10 HO15 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HO15 1 O15 END HET X11 24 HETNAM X11 2-(4,6-diamino-1,3,5-triazin-2-yl)phenol FORMUL X11 C9 H9 N5 O1 RESIDUE X12 305 CONECT NCG 3 CCF HNCG HNCA CONECT CCF 3 NCG NCH NCE CONECT NCH 2 CCF HNCH CONECT NCE 3 CCF CCD HNCE CONECT CCD 4 NCE CCC HCD HCDA CONECT CCC 4 CCD CCB HCC HCCA CONECT CCB 4 CCC CCA HCB HCBA CONECT CCA 4 CCB NBZ CCI HCA CONECT NBZ 3 CCA HNBZ HNBA CONECT CCI 3 CCA OCJ NBS CONECT OCJ 1 CCI CONECT NBS 3 CCI CBT HNBS CONECT CBT 4 NBS CBU CBX HBT CONECT CBU 4 CBT CBW OBV HBU CONECT CBW 4 CBU HBW HBWA HBWB CONECT OBV 2 CBU HOBV CONECT CBX 3 CBT OBY NBG CONECT OBY 1 CBX CONECT NBG 3 CBX CBH HNBG CONECT CBH 4 NBG CBI CBQ HBH CONECT CBI 4 CBH CBJ HBI HBIA CONECT CBJ 3 CBI CBK CBP CONECT CBK 3 CBJ CBL HBK CONECT CBL 3 CBK CBM HBL CONECT CBM 3 CBL OBN CBO CONECT OBN 2 CBM HOBN CONECT CBO 3 CBM CBP HBO CONECT CBP 3 CBJ CBO HBP CONECT CBQ 3 CBH OBR NAX CONECT OBR 1 CBQ CONECT NAX 3 CBQ CAY HNAX CONECT CAY 4 NAX CBE CAZ HAY CONECT CBE 3 CAY OBF NAO CONECT OBF 1 CBE CONECT NAO 3 CBE CAP HNAO CONECT CAP 4 NAO CAV CAQ HAP CONECT CAV 3 CAP OAW NX1 CONECT OAW 1 CAV CONECT NX1 3 CAV CXA HNX1 CONECT CXA 4 NX1 CX HXA HXAA CONECT CX 3 CXA OXT OX CONECT OXT 1 CX CONECT OX 2 CX HOX CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS NAU HAT HATA CONECT NAU 3 CAT C HNAU CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB NBD HBC HBCA CONECT NBD 3 CBC CDD HNBD CONECT CDD 3 NBD ODE CCU CONECT ODE 1 CDD CONECT CCU 4 CDD CCV NCT HCU CONECT CCV 4 CCU CCW HCV HCVA CONECT CCW 3 CCV CCX CDC CONECT CCX 3 CCW CCY HCX CONECT CCY 3 CCX CCZ HCY CONECT CCZ 3 CCY ODA CDB CONECT ODA 2 CCZ HODA CONECT CDB 3 CCZ CDC HDB CONECT CDC 3 CCW CDB HDC CONECT NCT 3 CCU CDK HNCT CONECT CDK 3 NCT ODL CDG CONECT ODL 1 CDK CONECT CDG 4 CDK CDH NDF HDG CONECT CDH 4 CDG CDJ ODI HDH CONECT CDJ 4 CDH HDJ HDJA HDJB CONECT ODI 2 CDH HODI CONECT NDF 3 CDG CDV HNDF CONECT CDV 3 NDF ODW CDN CONECT ODW 1 CDV CONECT CDN 4 CDV NDM CDO HDN CONECT NDM 3 CDN HNDM HNDA CONECT CDO 4 CDN CDP HDO HDOA CONECT CDP 4 CDO CDQ HDP HDPA CONECT CDQ 4 CDP NDR HDQ HDQA CONECT NDR 3 CDQ CDS HNDR CONECT CDS 3 NDR NDT NDU CONECT NDT 3 CDS HNDT HNDB CONECT NDU 2 CDS HNDU CONECT NBJ 3 CB2 HNBJ HNBB CONECT CB2 3 NBJ NBK NBH CONECT NBK 2 CB2 HNBK CONECT NBH 3 CB2 CBG HNBH CONECT CBG 4 NBH CBF HBG HBGA CONECT CBF 4 CBG CB3 HBF HBFA CONECT CB3 4 CBF CBD HB3 HB3A CONECT CBD 4 CB3 NBC CB1 HBD CONECT NBC 3 CBD HNBC HNBE CONECT CB1 3 CBD OBM NAV CONECT OBM 1 CB1 CONECT NAV 3 CB1 CAW HNAV CONECT CAW 4 NAV CAX CB4 HAW CONECT CAX 4 CAW CA5 OAY HAX CONECT CA5 4 CAX HA5 HA5A HA5B CONECT OAY 2 CAX HOAY CONECT CB4 3 CAW OBB NAJ CONECT OBB 1 CB4 CONECT NAJ 3 CB4 CAK HNAJ CONECT CAK 4 NAJ CAL CA4 HAK CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 3 CAL CAN CA3 CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CA1 HAO CONECT CA1 3 CAO OAQ CA2 CONECT OAQ 2 CA1 HOAQ CONECT CA2 3 CA1 CA3 HA2 CONECT CA3 3 CAM CA2 HA3 CONECT CA4 3 CAK OAU N CONECT OAU 1 CA4 CONECT N 3 CA4 CA HN CONECT CA 4 N C CB HA CONECT C 3 NAU CA O CONECT O 1 C CONECT CB 4 CA CAD HB HBE CONECT CAD 4 CB CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE NAG HAF HAFA CONECT NAG 3 CAF CCG HNAG CONECT CCG 3 NAG OCH CB5 CONECT OCH 1 CCG CONECT CB5 4 CCG CBY NBW HB5 CONECT CBY 4 CB5 CBZ HBY HBYA CONECT CBZ 3 CBY CC6 CC1 CONECT CC6 3 CBZ CC2 HC6 CONECT CC2 3 CC6 CC3 HC2 CONECT CC3 3 CC2 OCD CCE CONECT OCD 2 CC3 HOCD CONECT CCE 3 CC3 CC1 HCE CONECT CC1 3 CBZ CCE HC1 CONECT NBW 3 CB5 CCN HNBW CONECT CCN 3 NBW OCO CCJ CONECT OCO 1 CCN CONECT CCJ 4 CCN CCK NCI HCJ CONECT CCK 4 CCJ CCM OCL HCK CONECT CCM 4 CCK HCM HCMA HCMB CONECT OCL 2 CCK HOCL CONECT NCI 3 CCJ CC5 HNCI CONECT CC5 3 NCI OCZ CCQ CONECT OCZ 1 CC5 CONECT CCQ 4 CC5 NCP CCR HCQ CONECT NCP 3 CCQ HNCP HNCB CONECT CCR 4 CCQ CCS HCR HCRA CONECT CCS 4 CCR CCT HCS HCSA CONECT CCT 4 CCS NCU HCT HCTA CONECT NCU 3 CCT CC4 HNCU CONECT CC4 3 NCU NCX NCW CONECT NCX 3 CC4 HNCX HNCC CONECT NCW 2 CC4 HNCW CONECT HNCG 1 NCG CONECT HNCA 1 NCG CONECT HNCH 1 NCH CONECT HNCE 1 NCE CONECT HCD 1 CCD CONECT HCDA 1 CCD CONECT HCC 1 CCC CONECT HCCA 1 CCC CONECT HCB 1 CCB CONECT HCBA 1 CCB CONECT HCA 1 CCA CONECT HNBZ 1 NBZ CONECT HNBA 1 NBZ CONECT HNBS 1 NBS CONECT HBT 1 CBT CONECT HBU 1 CBU CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBWB 1 CBW CONECT HOBV 1 OBV CONECT HNBG 1 NBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBK 1 CBK CONECT HBL 1 CBL CONECT HOBN 1 OBN CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HNAX 1 NAX CONECT HAY 1 CAY CONECT HNAO 1 NAO CONECT HAP 1 CAP CONECT HNX1 1 NX1 CONECT HXA 1 CXA CONECT HXAA 1 CXA CONECT HOX 1 OX CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HNAU 1 NAU CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HNBD 1 NBD CONECT HCU 1 CCU CONECT HCV 1 CCV CONECT HCVA 1 CCV CONECT HCX 1 CCX CONECT HCY 1 CCY CONECT HODA 1 ODA CONECT HDB 1 CDB CONECT HDC 1 CDC CONECT HNCT 1 NCT CONECT HDG 1 CDG CONECT HDH 1 CDH CONECT HDJ 1 CDJ CONECT HDJA 1 CDJ CONECT HDJB 1 CDJ CONECT HODI 1 ODI CONECT HNDF 1 NDF CONECT HDN 1 CDN CONECT HNDM 1 NDM CONECT HNDA 1 NDM CONECT HDO 1 CDO CONECT HDOA 1 CDO CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDQ 1 CDQ CONECT HDQA 1 CDQ CONECT HNDR 1 NDR CONECT HNDT 1 NDT CONECT HNDB 1 NDT CONECT HNDU 1 NDU CONECT HNBJ 1 NBJ CONECT HNBB 1 NBJ CONECT HNBK 1 NBK CONECT HNBH 1 NBH CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HBD 1 CBD CONECT HNBC 1 NBC CONECT HNBE 1 NBC CONECT HNAV 1 NAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HA5 1 CA5 CONECT HA5A 1 CA5 CONECT HA5B 1 CA5 CONECT HOAY 1 OAY CONECT HNAJ 1 NAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HOAQ 1 OAQ CONECT HA2 1 CA2 CONECT HA3 1 CA3 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBE 1 CB CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAG 1 NAG CONECT HB5 1 CB5 CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HC6 1 CC6 CONECT HC2 1 CC2 CONECT HOCD 1 OCD CONECT HCE 1 CCE CONECT HC1 1 CC1 CONECT HNBW 1 NBW CONECT HCJ 1 CCJ CONECT HCK 1 CCK CONECT HCM 1 CCM CONECT HCMA 1 CCM CONECT HCMB 1 CCM CONECT HOCL 1 OCL CONECT HNCI 1 NCI CONECT HCQ 1 CCQ CONECT HNCP 1 NCP CONECT HNCB 1 NCP CONECT HCR 1 CCR CONECT HCRA 1 CCR CONECT HCS 1 CCS CONECT HCSA 1 CCS CONECT HCT 1 CCT CONECT HCTA 1 CCT CONECT HNCU 1 NCU CONECT HNCX 1 NCX CONECT HNCC 1 NCX CONECT HNCW 1 NCW END HET X12 305 HETNAM X12 2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2 HETNAM 2 X12 R)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy HETNAM 3 X12 -butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hex HETNAM 4 X12 anoyl]amino]hexanoyl]amino]ethanoic acid FORMUL X12 C96 H153 N31 O25 RESIDUE X13 60 CONECT C4 4 C5 S18 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N1 H161 H162 CONECT N1 4 C16 C19 C17 C18 CONECT C19 4 N1 H191 H192 H193 CONECT S18 2 C4 S19 CONECT S19 4 S18 O1 O2 C20 CONECT O1 1 S19 CONECT O2 1 S19 CONECT C20 4 S19 H201 H202 H203 CONECT C17 4 N1 H171 H172 H173 CONECT C18 4 N1 H181 H182 H183 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET X13 60 HETNAM X13 N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1 HETNAM 2 X13 -aminium FORMUL X13 C17 H38 N1 O2 S2 1+ RESIDUE X14 56 CONECT N01 3 N02 C07 HN01 CONECT N02 2 N01 C05 CONECT N03 3 C13 C14 HN03 CONECT N04 3 S28 HN04 HN0A CONECT C05 3 N02 C06 C08 CONECT C06 3 C05 C07 C11 CONECT C07 3 N01 C06 C13 CONECT C08 4 C05 C09 H08 H08A CONECT C09 4 C08 C10 H09 H09A CONECT C10 4 C09 C11 C12 H10 CONECT C11 4 C06 C10 H11 H11A CONECT C12 4 C10 C21 C22 C23 CONECT C13 3 N03 C07 O25 CONECT C14 4 N03 C15 H14 H14A CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 S28 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 C12 H21 H21A H21B CONECT C22 4 C12 H22 H22A H22B CONECT C23 4 C12 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT O25 1 C13 CONECT O26 1 S28 CONECT O27 1 S28 CONECT S28 4 N04 C18 O26 O27 CONECT HN01 1 N01 CONECT HN03 1 N03 CONECT HN04 1 N04 CONECT HN0A 1 N04 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET X14 56 HETNAM X14 (5R)-5-(2-methylbutan-2-yl)-N-(4-sulfamoylbenzyl)-4,5,6 HETNAM 2 X14 ,7-tetrahydro-2H-indazole-3-carboxamide FORMUL X14 C20 H28 N4 O3 S1 RESIDUE X15 23 CONECT OAG 2 PAO HAG CONECT PAO 4 OAG OAH OAF OAK CONECT OAH 1 PAO CONECT OAF 2 PAO HAF CONECT OAK 2 PAO CAM CONECT CAM 3 OAK OAB CAL CONECT OAB 1 CAM CONECT CAL 4 CAM OAA CAI HAL CONECT OAA 2 CAL HAA CONECT CAI 4 CAL OAJ HAI1 HAI2 CONECT OAJ 2 CAI PAN CONECT PAN 4 OAJ OAD OAE OAC CONECT OAD 2 PAN HAD CONECT OAE 2 PAN HAE CONECT OAC 1 PAN CONECT HAG 1 OAG CONECT HAF 1 OAF CONECT HAL 1 CAL CONECT HAA 1 OAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAD 1 OAD CONECT HAE 1 OAE END HET X15 23 HETNAM X15 1,3-BISPHOSPHOGLYCERIC ACID FORMUL X15 C3 H8 O10 P2 RESIDUE X16 50 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 O6 H2 CONECT C3 4 C2 C4 N7 H3 CONECT C4 3 C3 N5 O8 CONECT N5 3 C4 S9 HN5 CONECT O6 2 C2 HO6 CONECT N7 3 C3 HN7 HN7A CONECT O8 1 C4 CONECT S9 4 N5 O10 O11 C12 CONECT O10 1 S9 CONECT O11 1 S9 CONECT C12 3 S9 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C27 CONECT C22 3 C21 C23 N24 CONECT C23 3 C18 C22 H23 CONECT N24 2 C22 C25 CONECT C25 3 N24 N26 C29 CONECT N26 2 C25 C27 CONECT C27 3 C21 N26 N28 CONECT N28 3 C27 HN28 HN2A CONECT C29 4 C25 H29 H29A H29B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT HO6 1 O6 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT HN28 1 N28 CONECT HN2A 1 N28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET X16 50 HETNAM X16 N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl} HETNAM 2 X16 -L-threoninamide FORMUL X16 C19 H21 N5 O4 S1 RESIDUE X17 56 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C10 C11 C12 CONECT O1 2 C7 C8 CONECT C2 3 C1 C3 C7 CONECT N2 2 C9 C11 CONECT O2 1 C10 CONECT C3 3 C2 C4 H3 CONECT N3 3 C11 HN3 HN3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 O1 C2 C6 CONECT C8 4 O1 H8 H8A H8B CONECT C9 4 N2 C4 C10 C13 CONECT C10 3 N1 O2 C9 CONECT C11 3 N1 N2 N3 CONECT C12 4 N1 H12 H12A H12B CONECT C13 4 C9 C14 C18 C22 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 C21 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 C19 H17 CONECT C18 4 C13 C17 H18 H18A CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C19 C21 C22 H20 CONECT C21 4 C15 C20 H21 H21A CONECT C22 4 C13 C20 H22 H22A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 END HET X17 56 HETNAM X17 (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[( HETNAM 2 X17 3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4 HETNAM 3 X17 H-imidazol-4-one FORMUL X17 C22 H29 N3 O2 RESIDUE X19 41 CONECT N01 3 N02 C06 HN01 CONECT N02 2 N01 C04 CONECT N03 3 C12 C13 HN03 CONECT C04 3 N02 C05 C07 CONECT C05 3 C04 C06 C10 CONECT C06 3 N01 C05 C12 CONECT C07 4 C04 C08 H07 H07A CONECT C08 4 C07 C09 H08 H08A CONECT C09 4 C08 C10 C11 H09 CONECT C10 4 C05 C09 H10 H10A CONECT C11 4 C09 C14 C15 C16 CONECT C12 3 N03 C06 O18 CONECT C13 4 N03 H13 H13A H13B CONECT C14 4 C11 H14 H14A H14B CONECT C15 4 C11 H15 H15A H15B CONECT C16 4 C11 C17 H16 H16A CONECT C17 4 C16 H17 H17A H17B CONECT O18 1 C12 CONECT HN01 1 N01 CONECT HN03 1 N03 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET X19 41 HETNAM X19 (5S)-N-methyl-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro HETNAM 2 X19 -2H-indazole-3-carboxamide FORMUL X19 C14 H23 N3 O1 RESIDUE X1E 26 CONECT O13 2 C11 H13 CONECT C11 3 O13 O12 C3 CONECT O12 1 C11 CONECT C3 4 C11 C2 N4 H3 CONECT C2 4 C3 C10 C9 S1 CONECT C10 4 C2 H101 H102 H103 CONECT C9 4 C2 H91C H92C H93C CONECT N4 3 C3 C7 C5 CONECT C7 3 N4 O8 C6 CONECT O8 1 C7 CONECT C6 4 C7 N14 C5 H6 CONECT N14 3 C6 H141 H142 CONECT C5 4 N4 C6 S1 H5 CONECT S1 2 C2 C5 CONECT H13 1 O13 CONECT H3 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H141 1 N14 CONECT H142 1 N14 END HET X1E 26 HETSYN X1E 6-AMINOPENICILLANIC ACID HETNAM X1E (2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYC HETNAM 2 X1E LO[3.2.0]HEPTANE-2-CARBOXYLIC ACID FORMUL X1E C8 H12 N2 O3 S1 RESIDUE X1H 43 CONECT C22 4 O3 H221 H222 H223 CONECT O3 2 C22 C21 CONECT C21 3 O3 C20 C19 CONECT C20 3 C21 C18 H20 CONECT C18 3 C20 C16 H18 CONECT C19 3 C21 C17 H19 CONECT C17 3 C19 C16 H17 CONECT C16 3 C18 C17 C15 CONECT C15 3 C16 O1 C8 CONECT O1 1 C15 CONECT C8 3 C15 C11 C7 CONECT C11 3 C8 C13 C9 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C12 H14 CONECT C12 3 C14 O4 C10 CONECT O4 2 C12 H4 CONECT C10 3 C12 C9 H10 CONECT C9 3 C11 C10 S1 CONECT S1 2 C9 C7 CONECT C7 3 C8 S1 C4 CONECT C4 3 C7 C2 C6 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C3 H1 CONECT C3 3 C1 O2 C5 CONECT O2 2 C3 HA CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 H6 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H4 1 O4 CONECT H10 1 C10 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HA 1 O2 CONECT H5 1 C5 END HET X1H 43 HETNAM X1H [6-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOTHIOPHEN-3-YL](4- HETNAM 2 X1H METHOXYPHENYL)METHANONE FORMUL X1H C22 H16 O4 S1 RESIDUE X1N 37 CONECT O9B 1 N7B CONECT N7B 3 O9B O8B C3B CONECT O8B 1 N7B CONECT C3B 3 N7B C2B C4B CONECT C2B 3 C3B C1B H2B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 4 C5B C1B H6B1 H6B2 CONECT C1B 3 C2B C6B N7 CONECT N7 2 C1B C2 CONECT C2 3 N7 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5A C5 CONECT C5A 3 C4 S4A C1A CONECT S4A 2 C5A C3A CONECT C3A 3 S4A C20 N2A CONECT C20 4 C3A H201 H202 H203 CONECT N2A 2 C3A C1A CONECT C1A 3 C5A N2A C6A CONECT C6A 4 C1A C60 H6A1 H6A2 CONECT C60 4 C6A C5 H601 H602 CONECT C5 3 C4 C60 C6 CONECT C6 3 C5 N1 H6 CONECT N1 2 C2 C6 CONECT H2B 1 C2B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H601 1 C60 CONECT H602 1 C60 CONECT H6 1 C6 END HET X1N 37 HETNAM X1N 2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-4 HETNAM 2 X1N ,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE FORMUL X1N C16 H13 N5 O2 S1 RESIDUE X1P 25 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 P CONECT P 4 O1 O1P O2P O3P CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT HO1P 1 O1P CONECT HO2P 1 O2P CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 END HET X1P 25 HETNAM X1P 1-O-PHOSPHONO-ALPHA-D-XYLOPYRANOSE FORMUL X1P C5 H11 O8 P1 RESIDUE X1R 23 CONECT C3 4 C4 H31C H32C H33C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 S5 H51C H52C CONECT C7 4 C8 S5 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 O3 O4 CONECT O1 1 S5 CONECT O2 1 S5 CONECT O3 1 C9 CONECT O4 2 C9 H4 CONECT S5 4 C5 C7 O1 O2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H4 1 O4 END HET X1R 23 HETNAM X1R 3-(PROPYLSULFONYL)PROPANOIC ACID FORMUL X1R C6 H12 O4 S1 RESIDUE X1S 15 CONECT CB 4 CG S HB1C HB2C CONECT CG 4 CB CD HG1C HG2C CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT O1 2 S H1 CONECT O2 1 S CONECT O3 1 S CONECT S 4 CB O1 O2 O3 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HE2 1 OE2 CONECT H1 1 O1 END HET X1S 15 HETNAM X1S 3-SULFOPROPANOIC ACID FORMUL X1S C3 H6 O5 S1 RESIDUE X1X 23 CONECT O6 1 C6 CONECT C6 3 O6 OAB C5 CONECT OAB 2 C6 H1 CONECT C5 4 C6 O5 C4 H2 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H3 CONECT O1 2 C1 H4 CONECT C2 4 C1 O2 C3 H5 CONECT O2 2 C2 H6 CONECT C3 4 C2 O3 C4 H7 CONECT O3 2 C3 H8 CONECT C4 4 C5 C3 O4 H9 CONECT O4 2 C4 H10 CONECT H1 1 OAB CONECT H2 1 C5 CONECT H3 1 C1 CONECT H4 1 O1 CONECT H5 1 C2 CONECT H6 1 O2 CONECT H7 1 C3 CONECT H8 1 O3 CONECT H9 1 C4 CONECT H10 1 O4 END HET X1X 23 HETSYN X1X alpha-D-taluronate HETNAM X1X alpha-D-talopyranuronic acid FORMUL X1X C6 H10 O7 RESIDUE X20 58 CONECT C 3 N O O3 CONECT N 3 C C1 C16 CONECT O 1 C CONECT CL 1 C12 CONECT C1 3 N C2 C14 CONECT N1 3 C3 C4 HN1 CONECT O1 1 C8 CONECT C2 3 C1 C3 H2 CONECT N2 3 C8 C9 C10 CONECT O2 2 C17 C19 CONECT C3 3 N1 C2 N3 CONECT N3 2 C3 C13 CONECT O3 2 C C20 CONECT C4 3 N1 C5 C12 CONECT N4 2 C18 C19 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C11 CONECT C8 3 O1 N2 C7 CONECT C9 4 N2 H9 H9A H9B CONECT C10 4 N2 H10 H10A H10B CONECT C11 3 C7 C12 H11 CONECT C12 3 CL C4 C11 CONECT C13 3 N3 C14 H13 CONECT C14 3 C1 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 N C15 C17 CONECT C17 3 O2 C16 C18 CONECT C18 3 N4 C17 H18 CONECT C19 3 O2 N4 H19 CONECT C20 4 O3 C21 C22 C23 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 H22 H22A H22B CONECT C23 4 C20 H23 H23A H23B CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET X20 58 HETNAM X20 tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]ami HETNAM 2 X20 no}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-car HETNAM 3 X20 boxylate FORMUL X20 C24 H24 Cl1 N5 O4 RESIDUE X21 62 CONECT C 4 N H HA HB CONECT N 3 C N1 C2 CONECT O 2 C21 C22 CONECT CL 1 C10 CONECT C1 3 N1 C3 H1 CONECT N1 2 N C1 CONECT O1 1 C21 CONECT C2 3 N C3 H2 CONECT N2 2 C7 C8 CONECT C3 3 C1 C2 C4 CONECT N3 3 C8 C9 HN3 CONECT C4 3 C3 C5 N6 CONECT N4 2 C14 C15 CONECT C5 3 C4 C6 H5 CONECT N5 3 C13 C15 C16 CONECT C6 3 C5 C7 C20 CONECT N6 3 C4 C20 C21 CONECT C7 3 N2 C6 H7 CONECT C8 3 N2 N3 C19 CONECT C9 3 N3 C10 C18 CONECT C10 3 CL C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 N5 C12 C14 CONECT C14 3 N4 C13 H14 CONECT C15 3 N4 N5 H15 CONECT C16 4 N5 H16 H16A H16B CONECT C17 3 C12 C18 H17 CONECT C18 3 C9 C17 H18 CONECT C19 3 C8 C20 H19 CONECT C20 3 C6 N6 C19 CONECT C21 3 O O1 N6 CONECT C22 4 O C23 C24 C25 CONECT C23 4 C22 H23 H23A H23B CONECT C24 4 C22 H24 H24A H24B CONECT C25 4 C22 H25 H25A H25B CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET X21 62 HETNAM X21 tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)ph HETNAM 2 X21 enyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2 HETNAM 3 X21 -c]pyridine-1-carboxylate FORMUL X21 C26 H26 Cl1 N7 O2 RESIDUE X22 72 CONECT CAA 4 CB HAA HAAA HAAB CONECT CB 4 CAA CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA HN HNA CONECT C 3 CA O NAX CONECT O 1 C CONECT NAX 3 C CBI HNAX CONECT CBI 4 NAX CBA CBE HBI CONECT CBA 3 CBI OAE NBJ CONECT OAE 1 CBA CONECT NBJ 3 CBA CBF CBG CONECT CBE 4 CBI CAR CAS HBE CONECT CAR 4 CBE OAF HAR HARA CONECT OAF 2 CAR HOAF CONECT CAS 4 CBE CAT HAS HASA CONECT CAT 4 CAS CBF HAT HATA CONECT CBF 4 NBJ CAT CAU HBF CONECT CAU 4 CBF CAV HAU HAUA CONECT CAV 4 CAU CBG HAV HAVA CONECT CBG 4 NBJ CAV CAZ HBG CONECT CAZ 3 CBG OAD NAW CONECT OAD 1 CAZ CONECT NAW 3 CAZ CBH HNAW CONECT CBH 4 NAW CBC CBB HBH CONECT CBC 3 CBH CAO CAP CONECT CAO 3 CBC CAK HAO CONECT CAK 3 CAO CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAP HAL CONECT CAP 3 CBC CAL HAP CONECT CBB 3 CBH CAM CAN CONECT CAM 3 CBB CAI HAM CONECT CAI 3 CAM CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CAN HAJ CONECT CAN 3 CBB CAJ HAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HNAX 1 NAX CONECT HBI 1 CBI CONECT HBE 1 CBE CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HOAF 1 OAF CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HBF 1 CBF CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HBG 1 CBG CONECT HNAW 1 NAW CONECT HBH 1 CBH CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAP 1 CAP CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAN 1 CAN END HET X22 72 HETSYN X22 2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-hy HETSYN 2 X22 droxymethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-car HETSYN 3 X22 boxylic acid benzhydryl-amide HETNAM X22 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphe HETNAM 2 X22 nylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[ HETNAM 3 X22 1,2-a]azepine-3-carboxamide FORMUL X22 C28 H36 N4 O4 RESIDUE X23 73 CONECT CAA 4 CB HAA HAAA HAAB CONECT CB 4 CAA CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA HN HNA CONECT C 3 CA O NAX CONECT O 1 C CONECT NAX 3 C CBH HNAX CONECT CBH 4 NAX CBA CBE HBH CONECT CBA 3 CBH OAF NBJ CONECT OAF 1 CBA CONECT NBJ 3 CBA CBF CBI CONECT CBE 4 CBH CAR CAS HBE CONECT CAR 4 CBE NAB HAR HARA CONECT NAB 3 CAR HNAB HNAA CONECT CAS 4 CBE CAT HAS HASA CONECT CAT 4 CAS CBF HAT HATA CONECT CBF 4 NBJ CAT CAU HBF CONECT CAU 4 CBF CAV HAU HAUA CONECT CAV 4 CAU CBI HAV HAVA CONECT CBI 4 NBJ CAV CAZ HBI CONECT CAZ 3 CBI OAE NAW CONECT OAE 1 CAZ CONECT NAW 3 CAZ CBG H36 CONECT CBG 4 NAW CBC CBB H37 CONECT CBC 3 CBG CAO CAP CONECT CAO 3 CBC CAK HAO CONECT CAK 3 CAO CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAP HAL CONECT CAP 3 CBC CAL HAP CONECT CBB 3 CBG CAM CAN CONECT CAM 3 CBB CAI HAM CONECT CAI 3 CAM CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CAN HAJ CONECT CAN 3 CBB CAJ HAN CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HNAX 1 NAX CONECT HBH 1 CBH CONECT HBE 1 CBE CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HBF 1 CBF CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HBI 1 CBI CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAP 1 CAP CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT H36 1 NAW CONECT H37 1 CBG END HET X23 73 HETSYN X23 2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-am HETSYN 2 X23 inomethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carbo HETSYN 3 X23 xylic acid benzhydryl-amide HETNAM X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(amino HETNAM 2 X23 methyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1, HETNAM 3 X23 2-a]azepine-3-carboxamide FORMUL X23 C28 H37 N5 O3 RESIDUE X24 75 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 O5 CONECT C3 4 C2 H31C H32C H33C CONECT C4 4 C2 H41C H42C H43C CONECT O5 2 C2 C6 CONECT C6 3 O5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H8 CONECT C9 4 N8 C10 H91C H92C CONECT C10 4 C9 C11 C37 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C36 H13 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 C19 C27 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C28 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C18 C22 C26 CONECT C28 3 C20 C29 C35 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C34 CONECT C32 4 C31 N33 H321 H322 CONECT N33 3 C32 H331 H332 CONECT C34 3 C31 C35 H34 CONECT C35 3 C28 C34 H35 CONECT C36 4 C13 C37 H361 H362 CONECT C37 4 C10 C36 H371 H372 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H8 1 N8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H15 1 N15 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H35 1 C35 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H34 1 C34 CONECT H331 1 N33 CONECT H332 1 N33 END HET X24 75 HETNAM X24 TERT-BUTYL [(TRANS-4-{[({2-[4-(AMINOMETHYL)PHENYL]QUINO HETNAM 2 X24 LIN-4-YL}CARBONYL)AMINO]METHYL}CYCLOHEXYL)METHYL]CARBAM HETNAM 3 X24 ATE FORMUL X24 C30 H38 N4 O3 RESIDUE X25 52 CONECT C 4 C1 HC1 HC2 HC3 CONECT C1 3 C C2 C13 CONECT C2 3 C1 O C14 CONECT O 2 C2 C3 CONECT C14 3 C2 N1 O2 CONECT N1 2 C14 C15 CONECT C15 3 N1 C16 N2 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N2 2 C15 O2 CONECT O2 2 C14 N2 CONECT C3 3 O C13 C4 CONECT C13 3 C1 C3 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C13 C6 O1 CONECT O1 2 C7 C8 CONECT C8 4 O1 C9 C12 H8 CONECT C9 4 C8 C10 H91C H92C CONECT C10 4 C9 N H101 H102 CONECT N 3 C10 C11 H CONECT C11 4 N C12 H111 H112 CONECT C12 4 C8 C11 H121 H122 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H 1 N CONECT H111 1 C11 CONECT H112 1 C11 END HET X25 52 HETNAM X25 4-{[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methyl-1-benzof HETNAM 2 X25 uran-4-yl]oxy}piperidine FORMUL X25 C23 H23 N3 O3 RESIDUE X29 26 CONECT C01 3 C02 C04 BR1 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C06 H2 CONECT C04 3 C01 N05 H3 CONECT N05 3 C04 C06 C09 CONECT C06 3 C03 N05 N07 CONECT N07 2 C06 N08 CONECT N08 2 N07 C09 CONECT C09 3 N05 N08 C11 CONECT BR1 1 C01 CONECT C11 3 C09 C12 C16 CONECT C12 3 C11 C13 O18 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 CL1 CONECT C16 3 C11 C15 H5 CONECT O17 2 C14 H6 CONECT O18 2 C12 H7 CONECT CL1 1 C15 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C13 CONECT H5 1 C16 CONECT H6 1 O17 CONECT H7 1 O18 END HET X29 26 HETNAM X29 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorob HETNAM 2 X29 enzene-1,3-diol FORMUL X29 C12 H7 Br1 Cl1 N3 O2 RESIDUE X2A 122 CONECT O4 1 C30 CONECT C30 3 O4 N4 C28 CONECT N4 3 C30 C35 C31 CONECT C35 4 N4 C34 H1 H2 CONECT C34 4 C35 C33 H3 H4 CONECT C33 4 C34 C36 C32 H5 CONECT C36 3 C33 C41 C37 CONECT C41 3 C36 C40 H6 CONECT C40 3 C41 C39 H7 CONECT C39 3 C40 C38 H8 CONECT C38 3 C39 C42 C37 CONECT C42 4 C38 N5 H9 H10 CONECT N5 3 C42 H11 H12 CONECT C37 3 C36 C38 H14 CONECT C32 4 C33 C31 H15 H16 CONECT C31 4 N4 C32 H17 H18 CONECT C28 3 C30 C27 C29 CONECT C27 3 C28 C26 H19 CONECT C26 3 C27 C25 H20 CONECT C25 3 C26 C24 H21 CONECT C29 3 C28 C24 H22 CONECT C24 3 C25 C29 N3 CONECT N3 3 C24 C23 H23 CONECT C23 3 N3 O3 C22 CONECT O3 1 C23 CONECT C22 4 C23 C43 O2 O5 CONECT C43 4 C22 O6 C46 C44 CONECT O6 2 C43 H24 CONECT C46 4 C43 C45 H25 H26 CONECT C45 4 C46 C44 H27 H28 CONECT C44 4 C43 C45 H29 H30 CONECT O2 2 C22 C21 CONECT C21 4 O2 C49 C47 C CONECT C49 4 C21 C48 H31 H32 CONECT C48 4 C49 C47 H33 H34 CONECT C47 4 C21 C48 H35 H36 CONECT O5 2 C22 C CONECT C 4 C21 O5 O7 C1 CONECT O7 2 C H37 CONECT C1 3 C O N CONECT O 1 C1 CONECT N 3 C1 C2 H38 CONECT C2 3 N C7 C3 CONECT C7 3 C2 C6 H39 CONECT C6 3 C7 C5 C8 CONECT C5 3 C6 C4 H40 CONECT C4 3 C5 C3 H41 CONECT C3 3 C2 C4 H42 CONECT C8 3 C6 O1 N1 CONECT O1 1 C8 CONECT N1 3 C8 C13 C9 CONECT C13 4 N1 C12 H43 H44 CONECT C12 4 C13 C11 H45 H46 CONECT C11 4 C12 C10 C14 H47 CONECT C10 4 C11 C9 H48 H49 CONECT C9 4 N1 C10 H50 H51 CONECT C14 3 C11 C19 C15 CONECT C19 3 C14 C18 H52 CONECT C18 3 C19 C17 H53 CONECT C17 3 C18 C16 H54 CONECT C16 3 C17 C15 C20 CONECT C15 3 C14 C16 H55 CONECT C20 4 C16 N2 H56 H57 CONECT N2 3 C20 H58 H59 CONECT H1 1 C35 CONECT H2 1 C35 CONECT H3 1 C34 CONECT H4 1 C34 CONECT H5 1 C33 CONECT H6 1 C41 CONECT H7 1 C40 CONECT H8 1 C39 CONECT H9 1 C42 CONECT H10 1 C42 CONECT H11 1 N5 CONECT H12 1 N5 CONECT H14 1 C37 CONECT H15 1 C32 CONECT H16 1 C32 CONECT H17 1 C31 CONECT H18 1 C31 CONECT H19 1 C27 CONECT H20 1 C26 CONECT H21 1 C25 CONECT H22 1 C29 CONECT H23 1 N3 CONECT H24 1 O6 CONECT H25 1 C46 CONECT H26 1 C46 CONECT H27 1 C45 CONECT H28 1 C45 CONECT H29 1 C44 CONECT H30 1 C44 CONECT H31 1 C49 CONECT H32 1 C49 CONECT H33 1 C48 CONECT H34 1 C48 CONECT H35 1 C47 CONECT H36 1 C47 CONECT H37 1 O7 CONECT H38 1 N CONECT H39 1 C7 CONECT H40 1 C5 CONECT H41 1 C4 CONECT H42 1 C3 CONECT H43 1 C13 CONECT H44 1 C13 CONECT H45 1 C12 CONECT H46 1 C12 CONECT H47 1 C11 CONECT H48 1 C10 CONECT H49 1 C10 CONECT H50 1 C9 CONECT H51 1 C9 CONECT H52 1 C19 CONECT H53 1 C18 CONECT H54 1 C17 CONECT H55 1 C15 CONECT H56 1 C20 CONECT H57 1 C20 CONECT H58 1 N2 CONECT H59 1 N2 END HET X2A 122 HETNAM X2A (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin HETNAM 2 X2A -1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl HETNAM 3 X2A )-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide FORMUL X2A C50 H58 N6 O8 RESIDUE X2C 60 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C3' H08 H08A CONECT O09 2 C10 C4' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N12 H11 H32 CONECT N12 3 C11 C13 H30 CONECT C13 4 N12 C14 C15 H13 CONECT C14 4 C13 C15 C21 H14 CONECT C15 4 C13 C14 H15 H15A CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C27 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C23 H27 H27A H27B CONECT C3' 4 C08 C2' C4' H3' CONECT C4' 4 O09 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H30 1 N12 CONECT H11 1 C11 CONECT H32 1 C11 END HET X2C 60 HETNAM X2C 4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)c HETNAM 2 X2C yclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin- HETNAM 3 X2C 2-amine FORMUL X2C C23 H32 N4 O1 RESIDUE X2D 57 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C3' H08 H08A CONECT O09 2 C10 C4' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 C15 H13 CONECT C14 4 C13 C15 C21 H14 CONECT C15 4 C13 C14 H15 H15A CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 CL23 C24 CONECT CL23 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 C08 C2' C4' H3' CONECT C4' 4 O09 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET X2D 57 HETNAM X2D 6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropy HETNAM 2 X2D l]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin- HETNAM 3 X2D 2-amine FORMUL X2D C22 H29 Cl1 N4 O1 RESIDUE X2E 59 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C4' H08 H08A CONECT O09 2 C10 C3' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N11 H11 H11A CONECT N11 3 C11 C13 HN11 CONECT C13 4 N11 C14 C15 H13 CONECT C14 4 C13 C21 H14 H14A CONECT C15 4 C13 H15 H15A H15B CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 F25 C26 CONECT F25 1 C25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 O09 C2' C4' H3' CONECT C4' 4 C08 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET X2E 59 HETNAM X2E 6-{[(3R,4R)-4-(2-{[(2R)-1-(3-fluorophenyl)propan-2-yl]a HETNAM 2 X2E mino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-a HETNAM 3 X2E mine FORMUL X2E C22 H31 F1 N4 O1 RESIDUE X2F 19 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 F2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT F2 1 C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET X2F 19 HETNAM X2F 2-DEOXY-2-FLUORO XYLOPYRANOSE FORMUL X2F C5 H9 F1 O4 RESIDUE X2K 34 CONECT CAB 4 CAN HAB1 HAB2 HAB3 CONECT CAN 3 CAB CAH CAO CONECT CAH 3 CAN CAL HAH CONECT CAL 3 CAH CAA NAJ CONECT CAA 4 CAL HAA1 HAA2 HAA3 CONECT NAJ 3 CAL CAO HAJ CONECT CAO 3 CAN NAJ CAE CONECT CAE 3 CAO CAQ HAE CONECT CAQ 3 CAE CAS CAP CONECT CAS 3 CAQ CAI CAR CONECT CAI 3 CAS CAM HAI CONECT CAM 3 CAI NAC CAF CONECT NAC 3 CAM HAC1 HAC2 CONECT CAF 3 CAM CAG HAF CONECT CAG 3 CAF CAR HAG CONECT CAR 3 CAS CAG NAK CONECT NAK 3 CAR CAP HAK CONECT CAP 3 CAQ NAK OAD CONECT OAD 1 CAP CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ 1 NAJ CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAK 1 NAK END HET X2K 34 HETNAM X2K (3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyliden HETNAM 2 X2K e]-1,3-dihydro-2H-indol-2-one FORMUL X2K C15 H15 N3 O1 RESIDUE X2L 34 CONECT CAH 3 CAO CAQ HAH CONECT CAO 3 CAH CAM HAO CONECT CAM 3 CAO OAB CAP CONECT OAB 2 CAM CAA CONECT CAP 3 CAM CAI HAP CONECT CAI 3 CAP CAQ HAI CONECT CAQ 3 CAH CAI CAF CONECT CAF 3 CAQ CAS HAF CONECT CAS 3 CAF CAU CAR CONECT CAU 3 CAS CAK CAT CONECT CAK 3 CAU CAN HAK CONECT CAN 3 CAK CAG NAB CONECT CAG 3 CAN CAJ HAG CONECT CAJ 3 CAG CAT HAJ CONECT CAT 3 CAU CAJ NAL CONECT CAA 4 OAB HAA1 HAA2 HAA3 CONECT NAL 3 CAT CAR HAL CONECT CAR 3 CAS NAL OAA CONECT NAB 3 CAN HAB1 HAB2 CONECT OAA 1 CAR CONECT HAH 1 CAH CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAJ 1 CAJ CONECT HAL 1 NAL END HET X2L 34 HETNAM X2L (3Z)-5-AMINO-3-[(4-METHOXYPHENYL)METHYLIDENE]-1,3-DIHYD HETNAM 2 X2L RO-2H-INDOL-2-ONE FORMUL X2L C16 H14 N2 O2 RESIDUE X2M 32 CONECT C3 3 C5 O4 N1 CONECT C5 3 C3 C7 C19 CONECT C6 3 C7 C11 N1 CONECT C7 3 C5 C6 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C19 3 C5 C21 H19 CONECT C21 3 C19 C26 N22 CONECT O4 1 C3 CONECT N1 3 C3 C6 H1 CONECT C26 3 C21 C25 CAB CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 N22 CAA CONECT N22 3 C21 C24 H22 CONECT CAB 4 C26 HAB1 HAB2 HAB3 CONECT CAA 4 C24 HAA1 HAA2 HAA3 CONECT H1 1 N1 CONECT H19 1 C19 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H22 1 N22 CONECT H25 1 C25 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET X2M 32 HETNAM X2M (3Z)-3-[(3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE]-1,3-D HETNAM 2 X2M IHYDRO-2H-INDOL-2-ONE FORMUL X2M C15 H14 N2 O1 RESIDUE X2N 93 CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAB 4 CBQ HAB1 HAB2 HAB3 CONECT OAC 1 CBP CONECT OAD 2 CBQ HAD CONECT FAE 1 CBI CONECT FAF 1 CAP CONECT CAG 3 CAP CBI HAG CONECT CAH 3 CAJ CBK HAH CONECT CAI 3 CAK CBK HAI CONECT CAJ 3 CAH CBL HAJ CONECT CAK 3 CAI CBL HAK CONECT CAL 3 CAN CBM HAL CONECT CAM 3 CAO CBM HAM CONECT CAN 3 CAL CBN HAN CONECT CAO 3 CAM CBN HAO CONECT CAP 3 FAF CAG CBO CONECT CAQ 3 NBD NBE HAQ CONECT CAR 3 CBI CBJ C2 CONECT CAS 3 NBD NBV HAS CONECT CAT 3 NBF NBW HAT CONECT CAU 4 CAA CBS HAU1 HAU2 CONECT CAV 4 C2 C7 HAV1 HAV2 CONECT CAW 4 CAY NBT HAW1 HAW2 CONECT CAX 4 CAZ NBT HAX1 HAX2 CONECT CAY 4 CAW NBU HAY1 HAY2 CONECT CAZ 4 CAX NBU HAZ1 HAZ2 CONECT CBB 4 OBG C7 HBB1 HBB2 CONECT CBC 4 NBV C2 HBC1 HBC2 CONECT NBD 2 CAQ CAS CONECT NBE 2 CAQ NBV CONECT NBF 2 CAT NBX CONECT OBG 2 CBB CBK CONECT OBH 2 C2 C32 CONECT CBI 3 FAE CAG CAR CONECT CBJ 3 CAR CBO HBJ CONECT CBK 3 CAH CAI OBG CONECT CBL 3 CAJ CAK NBT CONECT CBM 3 CAL CAM NBU CONECT CBN 3 CAN CAO NBW CONECT CBO 3 CAP CBJ HBO CONECT CBP 3 OAC NBW NBX CONECT CBQ 4 CAB OAD CBS HBQ CONECT CBS 4 CAU CBQ NBX HBS CONECT NBT 3 CAW CAX CBL CONECT NBU 3 CAY CAZ CBM CONECT NBV 3 CAS CBC NBE CONECT NBW 3 CAT CBN CBP CONECT NBX 3 NBF CBP CBS CONECT C2 4 CAR CAV CBC OBH CONECT C32 4 OBH C7 H321 H322 CONECT C7 4 CAV CBB C32 H7 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HBQ 1 CBQ CONECT HAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HBO 1 CBO CONECT HAQ 1 CAQ CONECT HBJ 1 CBJ CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HBS 1 CBS CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT H7 1 C7 CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT H321 1 C32 CONECT H322 1 C32 END HET X2N 93 HETNAM X2N POSACONAZOLE FORMUL X2N C37 H42 F2 N8 O4 RESIDUE X2O 49 CONECT CAL 3 CAH CAT HAL CONECT CAH 3 CAL CAF HAH CONECT CAF 3 CAH CAI HAF CONECT CAI 3 CAF CAM HAI CONECT CAM 3 CAI CAT HAM CONECT CAT 3 CAL CAM CAX CONECT CAX 4 CAT SAR CAW CAU CONECT SAR 2 CAX CB CONECT CB 4 SAR CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA HN1 HN2 CONECT CAW 4 CAX CAB CAP HAW CONECT CAB 4 CAW HAB1 HAB2 HAB3 CONECT CAP 4 CAW CAA HAP1 HAP2 CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT CAU 3 CAX CAN CAO CONECT CAN 3 CAU CAJ HAN CONECT CAJ 3 CAN CAG HAJ CONECT CAG 3 CAJ CAK HAG CONECT CAK 3 CAG CAO HAK CONECT CAO 3 CAU CAK HAO CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAW 1 CAW CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HXT 1 OXT CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAK 1 CAK END HET X2O 49 HETSYN X2O S-[(2R)-2-METHYL-1,1-DIPHENYLBUTYL]-L-CYSTEINE HETNAM X2O (2R)-2-AMINO-3-[(2R)-2-METHYL-1,1-DIPHENYL-BUTYL]SULFAN HETNAM 2 X2O YL-PROPANOIC ACID FORMUL X2O C20 H25 N1 O2 S1 RESIDUE X2W 29 CONECT CA 4 CB C N1 HA CONECT CB 4 CA CG HB1C HB2C CONECT CG 4 CB C3 HG1C HG2C CONECT C3 3 CG O2 OE2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT C1 3 O1 N1 C2 CONECT O1 1 C1 CONECT P 4 O2P O1P O3P OE2 CONECT O2P 2 P H2P CONECT O1P 1 P CONECT O3P 2 P H3P CONECT N1 3 CA C1 H1 CONECT C2 4 C1 H21C H22C H23C CONECT O2 1 C3 CONECT OE2 2 C3 P CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT H1 1 N1 CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HXT 1 OXT CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H3P 1 O3P CONECT H2P 1 O2P END HET X2W 29 HETSYN X2W N-ACETYL-5-OXO-5-(PHOSPHONOOXY)-L-NORVALINE HETNAM X2W N-ACETYL-L-GLUTAMYL 5-PHOSPHATE FORMUL X2W C7 H12 N1 O8 P1 RESIDUE X2X 17 CONECT OAD 1 CAH CONECT CAH 3 OAD OAE CAI CONECT OAE 2 CAH H1 CONECT CAI 4 CAH CAB OAF CAG CONECT CAB 4 CAI H2 H3 H4 CONECT OAF 2 CAI H5 CONECT CAG 3 CAI OAC CAA CONECT OAC 1 CAG CONECT CAA 4 CAG H6 H7 H8 CONECT H1 1 OAE CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAB CONECT H5 1 OAF CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA END HET X2X 17 HETNAM X2X (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid FORMUL X2X C5 H8 O4 RESIDUE X32 67 CONECT C3 3 C2 C4 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 C7 CONECT C7 4 C4 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 O22 N10 CONECT O22 1 C9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 P12 H11 H11A CONECT P12 4 C11 O24 O23 N13 CONECT O24 1 P12 CONECT O23 2 P12 HO23 CONECT N13 3 P12 C14 HN13 CONECT C14 4 N13 C15 C25 H14 CONECT C15 3 C14 O29 N16 CONECT O29 1 C15 CONECT C25 4 C14 C26 H25 H25A CONECT C26 4 C25 C27 C28 H26 CONECT C27 4 C26 H27 H27A H27B CONECT C28 4 C26 H28 H28A H28B CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C18 C30 H17 CONECT C18 3 C17 O37 O19 CONECT O37 1 C18 CONECT C30 4 C17 C31 H30 H30A CONECT C31 3 C30 C36 C32 CONECT C36 3 C31 C35 H36 CONECT C32 3 C31 C33 H32 CONECT C35 3 C36 C34 H35 CONECT C33 3 C32 C34 H33 CONECT C34 3 C35 C33 H34 CONECT O19 2 C18 HO19 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO23 1 O23 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H36 1 C36 CONECT H32 1 C32 CONECT H35 1 C35 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HO19 1 O19 END HET X32 67 HETNAM X32 N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 X32 sphoryl]-L-leucyl-L-phenylalanine FORMUL X32 C24 H32 N3 O7 P1 RESIDUE X35 30 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 H18 H18A CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET X35 30 HETNAM X35 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyri HETNAM 2 X35 din-3-yl)methanone FORMUL X35 C12 H12 N4 O1 S1 RESIDUE X36 34 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET X36 34 HETNAM X36 [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](phenyl)metha HETNAM 2 X36 none FORMUL X36 C16 H13 N3 O1 S1 RESIDUE X37 57 CONECT N1 3 C2 C21 C22 CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 C9 C20 CONECT N5 4 C4 HN5 HN5A HN5B CONECT C9 4 C4 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C13 C17 C18 C19 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 H18 H18A H18B CONECT C19 4 C16 H19 H19A H19B CONECT C20 4 C4 C21 H20 H20A CONECT C21 4 N1 C20 H21 H21A CONECT C22 3 N1 N23 C31 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 N27 C31 CONECT N27 3 C26 C29 HN27 CONECT C29 3 N27 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C22 C26 C30 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT HN5B 1 N5 CONECT HN27 1 N27 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H30 1 C30 END HET X37 57 HETNAM X37 4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4- HETNAM 2 X37 yl)piperidin-4-aminium FORMUL X37 C22 H30 N5 1+ RESIDUE X39 48 CONECT N1 3 C2 C10 C22 CONECT C2 4 N1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 N5 C9 C11 CONECT N5 3 C4 H51N H52N CONECT C9 4 C4 C10 H91C H92C CONECT C10 4 N1 C9 H101 H102 CONECT C11 3 C4 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C15 H141 H142 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 CL1 C20 CONECT CL1 1 C18 CONECT C20 3 C18 C21 H20 CONECT C21 3 C15 C20 H21 CONECT C22 3 N1 N23 C31 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 H24 CONECT N25 2 C24 C26 CONECT C26 3 N25 N27 C31 CONECT N27 3 C26 C29 H27 CONECT C29 3 N27 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C22 C26 C30 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H51N 1 N5 CONECT H52N 1 N5 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H27 1 N27 CONECT H29 1 C29 CONECT H30 1 C30 END HET X39 48 HETNAM X39 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDI HETNAM 2 X39 N-4-YL)PIPERIDINE-4-CARBOXAMIDE FORMUL X39 C19 H21 Cl1 N6 O1 RESIDUE X3A 33 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET X3A 33 HETNAM X3A [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl HETNAM 2 X3A )methanone FORMUL X3A C15 H12 N4 O1 S1 RESIDUE X3J 30 CONECT C' 3 O1' O2' C1 CONECT O1' 2 C' H1' CONECT O2' 1 C' CONECT C1 4 C' CAP H11C H12C CONECT C3 4 N3 C4 H31C H32C CONECT N3 3 C3 H31N H32N CONECT O3 2 CAP H3 CONECT CM3 3 O3' CAP OAF CONECT O3' 2 CM3 H3' CONECT C4 4 C3 N4 H41C H42C CONECT N4 3 C4 C4' H4 CONECT C4' 3 N4 O4 CM4 CONECT CAP 4 C1 O3 CM3 CM4 CONECT O4 1 C4' CONECT CM4 4 C4' CAP HM41 HM42 CONECT OAF 1 CM3 CONECT H1' 1 O1' CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H3 1 O3 CONECT H3' 1 O3' CONECT H4 1 N4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 END HET X3J 30 HETSYN X3J 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE HETNAM X3J (2S)-2-{2-[(2-AMINOETHYL)AMINO]-2-OXOETHYL}-2-HYDROXYBU HETNAM 2 X3J TANEDIOIC ACID FORMUL X3J C8 H14 N2 O6 RESIDUE X3X 30 CONECT O3 2 C3 H1 CONECT C3 4 O3 C2 H2 H3 CONECT C2 4 C3 O2 C1 H4 CONECT O2 2 C2 H5 CONECT C1 4 C2 O1 H6 H7 CONECT O1 2 C1 PAO CONECT PAO 4 O1 OAF OAA O6 CONECT OAF 2 PAO H8 CONECT OAA 1 PAO CONECT O6 2 PAO C6 CONECT C6 4 O6 C5 H9 H10 CONECT C5 4 C6 O5 C4 H11 CONECT O5 2 C5 H12 CONECT C4 4 C5 O4 H13 H14 CONECT O4 2 C4 H15 CONECT H1 1 O3 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 O2 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 OAF CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C5 CONECT H12 1 O5 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 O4 END HET X3X 30 HETSYN X3X diglycerolphosphate HETNAM X3X bis[(2S)-2,3-dihydroxypropyl] hydrogen phosphate FORMUL X3X C6 H15 O8 P1 RESIDUE X40 38 CONECT N01 2 C07 C08 CONECT N02 3 C08 C09 HN02 CONECT N03 2 C14 C15 CONECT N04 3 C07 HN04 HN0A CONECT N05 3 S25 HN05 HN0B CONECT C06 3 C07 C10 S24 CONECT C07 3 N01 N04 C06 CONECT C08 3 N01 N02 S24 CONECT C09 3 N02 C16 C20 CONECT C10 3 C06 C11 O21 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N03 C13 H14 CONECT C15 3 N03 C11 H15 CONECT C16 3 C09 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 S25 CONECT C19 3 C18 C20 H19 CONECT C20 3 C09 C19 H20 CONECT O21 1 C10 CONECT O22 1 S25 CONECT O23 1 S25 CONECT S24 2 C06 C08 CONECT S25 4 N05 C18 O22 O23 CONECT HN02 1 N02 CONECT HN04 1 N04 CONECT HN0A 1 N04 CONECT HN05 1 N05 CONECT HN0B 1 N05 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET X40 38 HETNAM X40 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]a HETNAM 2 X40 mino}benzenesulfonamide FORMUL X40 C15 H13 N5 O3 S2 RESIDUE X41 98 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 3 C11 C13 H21 CONECT C13 3 C12 C14 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 4 C14 C16 H25 H26 CONECT C16 4 C15 C17 H27 H28 CONECT C17 4 C16 H29 H30 H31 CONECT O7 2 C2 C18 CONECT C18 3 O7 O8 C19 CONECT O8 1 C18 CONECT C19 4 C18 C20 H32 H33 CONECT C20 4 C19 C21 H34 H35 CONECT C21 4 C20 C22 H36 H37 CONECT C22 4 C21 C23 H38 H39 CONECT C23 4 C22 C24 H40 H41 CONECT C24 4 C23 C25 H42 H43 CONECT C25 4 C24 C26 H44 H45 CONECT C26 4 C25 C27 H46 H47 CONECT C27 4 C26 C28 H48 H49 CONECT C28 4 C27 C29 H50 H51 CONECT C29 4 C28 C30 H52 H53 CONECT C30 4 C29 C31 H54 H55 CONECT C31 4 C30 H56 H57 H58 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C16 CONECT H29 1 C17 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C19 CONECT H33 1 C19 CONECT H34 1 C20 CONECT H35 1 C20 CONECT H36 1 C21 CONECT H37 1 C21 CONECT H38 1 C22 CONECT H39 1 C22 CONECT H40 1 C23 CONECT H41 1 C23 CONECT H42 1 C24 CONECT H43 1 C24 CONECT H44 1 C25 CONECT H45 1 C25 CONECT H46 1 C26 CONECT H47 1 C26 CONECT H48 1 C27 CONECT H49 1 C27 CONECT H50 1 C28 CONECT H51 1 C28 CONECT H52 1 C29 CONECT H53 1 C29 CONECT H54 1 C30 CONECT H55 1 C30 CONECT H56 1 C31 CONECT H57 1 C31 CONECT H58 1 C31 END HET X41 98 HETNAM X41 1-MYRISTOYL-2-MYRISTOLEOYL-SN-GLYCERO-3-PHOSPHATE FORMUL X41 C31 H58 O8 P1 1- RESIDUE X42 39 CONECT N01 2 C06 C07 CONECT N02 3 C07 C08 HN02 CONECT N03 3 C06 HN03 HN0A CONECT N04 3 S26 HN04 HN0B CONECT C05 3 C06 C09 S25 CONECT C06 3 N01 N03 C05 CONECT C07 3 N01 N02 S25 CONECT C08 3 N02 C16 C20 CONECT C09 3 C05 C10 O21 CONECT C10 3 C09 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 F24 CONECT C15 3 C10 C14 H15 CONECT C16 3 C08 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 S26 CONECT C19 3 C18 C20 H19 CONECT C20 3 C08 C19 H20 CONECT O21 1 C09 CONECT O22 1 S26 CONECT O23 1 S26 CONECT F24 1 C14 CONECT S25 2 C05 C07 CONECT S26 4 N04 C18 O22 O23 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HN04 1 N04 CONECT HN0B 1 N04 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET X42 39 HETNAM X42 4-{[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino} HETNAM 2 X42 benzenesulfonamide FORMUL X42 C16 H13 F1 N4 O3 S2 RESIDUE X43 41 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N17 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C20 C24 CONECT N17 3 C8 O18 O19 CONECT O18 1 N17 CONECT O19 1 N17 CONECT C20 3 C16 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 S25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C16 C23 H24 CONECT S25 4 C22 O26 O27 N28 CONECT O26 1 S25 CONECT O27 1 S25 CONECT N28 3 S25 HN28 HN2A CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN28 1 N28 CONECT HN2A 1 N28 END HET X43 41 HETNAM X43 4-{[4-amino-5-(3-nitrobenzoyl)-1,3-thiazol-2-yl]amino}b HETNAM 2 X43 enzenesulfonamide FORMUL X43 C16 H13 N5 O5 S2 RESIDUE X44 44 CONECT N01 2 C07 C08 CONECT N02 3 C08 C09 HN02 CONECT N03 3 C07 HN03 HN0A CONECT N04 3 S28 HN04 HN0B CONECT N05 3 S29 HN05 HN0C CONECT C06 3 C07 C10 S27 CONECT C07 3 N01 N03 C06 CONECT C08 3 N01 N02 S27 CONECT C09 3 N02 C12 C16 CONECT C10 3 C06 C11 O22 CONECT C11 3 C10 C17 C21 CONECT C12 3 C09 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 S28 CONECT C15 3 C14 C16 H15 CONECT C16 3 C09 C15 H16 CONECT C17 3 C11 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 S29 CONECT C20 3 C19 C21 H20 CONECT C21 3 C11 C20 H21 CONECT O22 1 C10 CONECT O23 1 S28 CONECT O24 1 S28 CONECT O25 1 S29 CONECT O26 1 S29 CONECT S27 2 C06 C08 CONECT S28 4 N04 C14 O23 O24 CONECT S29 4 N05 C19 O25 O26 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HN04 1 N04 CONECT HN0B 1 N04 CONECT HN05 1 N05 CONECT HN0C 1 N05 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET X44 44 HETNAM X44 4-{[4-amino-5-(4-sulfamoylbenzoyl)-1,3-thiazol-2-yl]ami HETNAM 2 X44 no}benzenesulfonamide FORMUL X44 C16 H15 N5 O5 S3 RESIDUE X45 51 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C10 C11 C12 CONECT O1 2 C7 C8 CONECT C2 3 C1 C3 C7 CONECT N2 2 C9 C11 CONECT O2 1 C10 CONECT C3 3 C2 C4 H3 CONECT N3 3 C11 HN3 HN3A CONECT C4 3 C3 C5 C9 CONECT N4 2 C22 C23 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 O1 C2 C6 CONECT C8 4 O1 H8 H8A H8B CONECT C9 4 N2 C4 C10 C13 CONECT C10 3 N1 O2 C9 CONECT C11 3 N1 N2 N3 CONECT C12 4 N1 H12 H12A H12B CONECT C13 3 C9 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 3 C13 C17 H18 CONECT C19 3 C17 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 N4 C21 H22 CONECT C23 3 N4 C19 H23 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET X45 51 HETNAM X45 (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3 HETNAM 2 X45 -pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one FORMUL X45 C23 H22 N4 O2 RESIDUE X46 38 CONECT C1 3 C2 C5 H1 CONECT N1 2 C13 C14 CONECT S1 2 C12 C14 CONECT C2 3 C1 C3 O6 CONECT N2 3 C13 HN2 HN2A CONECT C3 3 C2 C10 H3 CONECT N3 3 C14 C15 HN3 CONECT O3 1 C11 CONECT C4 3 C5 C10 H4 CONECT C5 3 C1 C4 H5 CONECT O6 2 C2 C7 CONECT C7 4 O6 H7 H7A H7B CONECT C10 3 C3 C4 C11 CONECT C11 3 O3 C10 C12 CONECT C12 3 S1 C11 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET X46 38 HETNAM X46 [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphe HETNAM 2 X46 nyl)methanone FORMUL X46 C17 H15 N3 O2 S1 RESIDUE X48 23 CONECT O 1 C CONECT C 3 O N C1 CONECT N 2 C C4 CONECT C4 3 N C3 C5 CONECT C3 4 C4 C2 H1 H2 CONECT C2 3 C3 C1 H3 CONECT C1 3 C C2 O1 CONECT O1 2 C1 H4 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C9 H5 CONECT C9 3 C10 C8 H6 CONECT C8 3 C9 C7 H7 CONECT C7 3 C8 C6 H8 CONECT C6 3 C5 C7 H9 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 O1 CONECT H5 1 C10 CONECT H6 1 C9 CONECT H7 1 C8 CONECT H8 1 C7 CONECT H9 1 C6 END HET X48 23 HETNAM X48 3-hydroxy-6-phenylpyridin-2(5H)-one FORMUL X48 C11 H9 N1 O2 RESIDUE X4A 25 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4A O4' C3' CONECT O4A 2 C4' H4A CONECT O4' 2 C4' C1' CONECT C1' 4 O4' O1A C2' H1' CONECT O1A 2 C1' H1A CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2' H2'' CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4A 1 O4A CONECT H1' 1 C1' CONECT H1A 1 O1A CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT HO3' 1 O3' END HET X4A 25 HETNAM X4A [(2R,3S,5S)-2,3,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HETNAM 2 X4A DIHYDROGEN PHOSPHATE FORMUL X4A C5 H11 O8 P1 RESIDUE X4B 32 CONECT N01 3 C11 H101 H201 CONECT N02 3 C07 C12 HN02 CONECT N03 2 C14 C15 CONECT N04 3 C10 O19 O20 CONECT C05 3 C06 C10 H05 CONECT C06 3 C05 C07 C11 CONECT C07 3 N02 C06 C08 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 CL21 CONECT C10 3 N04 C05 C09 CONECT C11 3 N01 C06 O18 CONECT C12 4 N02 C13 H112 H212 CONECT C13 3 C12 C14 C17 CONECT C14 3 N03 C13 H14 CONECT C15 3 N03 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT O18 1 C11 CONECT O19 1 N04 CONECT O20 1 N04 CONECT CL21 1 C09 CONECT H101 1 N01 CONECT H201 1 N01 CONECT HN02 1 N02 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET X4B 32 HETNAM X4B 4-chloro-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide FORMUL X4B C13 H11 Cl1 N4 O3 RESIDUE X4C 49 CONECT C25 3 C24 C26 H1 CONECT C24 3 C25 C23 H2 CONECT C26 3 C25 C27 H3 CONECT C17 3 C15 C16 H4 CONECT C15 3 C17 C10 H5 CONECT C23 3 C24 C18 H6 CONECT C27 3 C26 C18 H7 CONECT C12 3 C16 C8 H8 CONECT C16 3 C17 C12 C20 CONECT C8 3 C12 C10 N4 CONECT C10 3 C15 C8 N5 CONECT C18 3 C23 C27 N5 CONECT C9 3 C7 C28 N3 CONECT C7 3 C9 N19 N6 CONECT C1 3 C11 N4 N5 CONECT C2 3 C13 N3 N6 CONECT C21 3 C14 C22 H9 CONECT C14 3 C21 N6 H10 CONECT C22 3 C21 N19 H11 CONECT C20 4 C16 H12 H13 H14 CONECT C28 4 C9 H15 H16 H17 CONECT C11 4 C1 C13 H18 H19 CONECT C13 4 C2 C11 H20 H21 CONECT N4 2 C8 C1 CONECT N3 2 C9 C2 CONECT N19 2 C7 C22 CONECT N5 3 C10 C18 C1 CONECT N6 3 C7 C2 C14 CONECT H1 1 C25 CONECT H2 1 C24 CONECT H3 1 C26 CONECT H4 1 C17 CONECT H5 1 C15 CONECT H6 1 C23 CONECT H7 1 C27 CONECT H8 1 C12 CONECT H9 1 C21 CONECT H10 1 C14 CONECT H11 1 C22 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C13 CONECT H21 1 C13 END HET X4C 49 HETNAM X4C 8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)e HETNAM 2 X4C thyl]imidazo[1,5-a]pyrimidine FORMUL X4C C23 H21 N5 RESIDUE X4D 46 CONECT C25 3 C24 C26 H1 CONECT C24 3 C25 C23 H2 CONECT C26 3 C25 C27 H3 CONECT C17 3 C15 C16 H4 CONECT C15 3 C17 C10 H5 CONECT C23 3 C24 C18 H6 CONECT C27 3 C26 C18 H7 CONECT C12 3 C16 C8 H8 CONECT C9 3 C7 N3 H9 CONECT C16 3 C17 C12 C20 CONECT C8 3 C12 C10 N4 CONECT C10 3 C15 C8 N5 CONECT C18 3 C23 C27 N5 CONECT C7 3 C9 C19 N6 CONECT C2 3 C13 N3 N6 CONECT C1 3 C11 N4 N5 CONECT C19 3 C7 C22 H10 CONECT C22 3 C19 C21 H11 CONECT C21 3 C22 N14 H12 CONECT C20 4 C16 H13 H14 H15 CONECT C13 4 C2 C11 H16 H17 CONECT C11 4 C1 C13 H18 H19 CONECT N3 2 C9 C2 CONECT N4 2 C8 C1 CONECT N14 2 C21 N6 CONECT N5 3 C10 C18 C1 CONECT N6 3 C7 C2 N14 CONECT H1 1 C25 CONECT H2 1 C24 CONECT H3 1 C26 CONECT H4 1 C17 CONECT H5 1 C15 CONECT H6 1 C23 CONECT H7 1 C27 CONECT H8 1 C12 CONECT H9 1 C9 CONECT H10 1 C19 CONECT H11 1 C22 CONECT H12 1 C21 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C11 CONECT H19 1 C11 END HET X4D 46 HETNAM X4D 7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imid HETNAM 2 X4D azo[1,5-b]pyridazine FORMUL X4D C22 H19 N5 RESIDUE X4S 71 CONECT O21 2 C21 HO21 CONECT C21 4 O21 C31 C11 H21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 O51 H51 H51A CONECT O51 2 C51 C11 CONECT C11 4 C21 O51 S42 H11 CONECT S42 2 C11 C42 CONECT C42 4 S42 C32 C52 H42 CONECT C32 4 C42 O32 C22 H32 CONECT O32 2 C32 HO32 CONECT C22 4 C32 O22 C12 H22 CONECT O22 2 C22 HO22 CONECT C52 4 C42 O52 H52 H52A CONECT O52 2 C52 C12 CONECT C12 4 C22 O52 S43 H12 CONECT S43 2 C12 C43 CONECT C43 4 S43 C33 C53 H43 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C33 O23 C13 H23 CONECT O23 2 C23 HO23 CONECT C53 4 C43 O53 H53 H53A CONECT O53 2 C53 C13 CONECT C13 4 C23 O53 S13 H13 CONECT S13 2 C13 C44 CONECT C44 4 S13 C54 C34 H44 CONECT C54 4 C44 O54 H54 H54A CONECT O54 2 C54 C14 CONECT C14 4 O54 O14 C24 H14 CONECT O14 2 C14 HO14 CONECT C24 4 C14 O24 C34 H24 CONECT O24 2 C24 HO24 CONECT C34 4 C44 C24 O34 H34 CONECT O34 2 C34 HO34 CONECT HO21 1 O21 CONECT H21 1 C21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H11 1 C11 CONECT H42 1 C42 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H12 1 C12 CONECT H43 1 C43 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H13 1 C13 CONECT H44 1 C44 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H14 1 C14 CONECT HO14 1 O14 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT H34 1 C34 CONECT HO34 1 O34 END HET X4S 71 HETSYN X4S thio-linked xylotetraose HETNAM X4S beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl HETNAM 2 X4S -(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta- HETNAM 3 X4S D-xylopyranose FORMUL X4S C20 H34 O14 S3 RESIDUE X4Z 63 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 N6 CONECT C3 3 C1 N7 N8 CONECT C4 4 C1 N9 H41C H42C CONECT C5 4 C2 N9 C10 C11 CONECT N6 2 C2 N8 CONECT N7 2 C3 C12 CONECT N8 2 C3 N6 CONECT N9 3 C4 C5 C13 CONECT C10 4 C5 H101 H102 H103 CONECT C11 4 C5 H111 H112 H113 CONECT C12 3 N7 C14 N15 CONECT C13 3 N9 N16 O17 CONECT C14 3 C12 C18 S19 CONECT N15 2 C12 C20 CONECT N16 3 C13 C21 H16 CONECT O17 1 C13 CONECT C18 3 C14 N22 C23 CONECT S19 2 C14 C24 CONECT C20 3 N15 N22 C25 CONECT C21 4 N16 C26 C27 H21 CONECT N22 2 C18 C20 CONECT C23 3 C18 C24 H23 CONECT C24 3 S19 C23 H24 CONECT C25 4 C20 H251 H252 H253 CONECT C26 3 C21 C28 C29 CONECT C27 4 C21 N30 H271 H272 CONECT C28 3 C26 C31 H28 CONECT C29 3 C26 C32 H29 CONECT N30 3 C27 C34 C35 CONECT C31 3 C28 C33 H31 CONECT C32 3 C29 C33 H32 CONECT C33 3 C31 C32 H33 CONECT C34 4 N30 H341 H342 H343 CONECT C35 4 N30 H351 H352 H353 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H16 1 N16 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H33 1 C33 END HET X4Z 63 HETSYN X4Z PF-0375830 HETNAM X4Z (3E)-N-[(1S)-2-(DIMETHYLAMINO)-1-PHENYLETHYL]-6,6-DIMET HETNAM 2 X4Z HYL-3-[(2-METHYLTHIENO[3,2-D]PYRIMIDIN-4-YL)IMINO]-4,6- HETNAM 3 X4Z DIHYDROPYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE FORMUL X4Z C25 H28 N8 O1 S1 RESIDUE X55 39 CONECT CAA 4 OAN HAA HAAA HAAB CONECT OAB 1 CAP CONECT OAC 2 CAR HOAC CONECT BRAD 1 CAS CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAQ HAH CONECT CAI 3 CAG CAQ HAI CONECT CAJ 3 CAR CAS HAJ CONECT CAK 3 CAT CAU HAK CONECT CAL 4 SAO CAP HAL HALA CONECT CAM 4 CAQ NAW HAM HAMA CONECT OAN 2 CAA CAT CONECT SAO 2 CAL CAV CONECT CAP 3 OAB CAL NAW CONECT CAQ 3 CAH CAI CAM CONECT CAR 3 OAC CAJ CAT CONECT CAS 3 BRAD CAJ CAU CONECT CAT 3 CAK OAN CAR CONECT CAU 3 CAK CAS CAV CONECT CAV 4 SAO CAU NAW HAV CONECT NAW 3 CAM CAP CAV CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAV 1 CAV END HET X55 39 HETNAM X55 (2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3 HETNAM 2 X55 -thiazolidin-4-one FORMUL X55 C17 H16 Br1 N1 O3 S1 RESIDUE X5S 88 CONECT O21 2 C21 HO21 CONECT C21 4 O21 C31 C11 H21 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 HO41 CONECT C51 4 C41 O51 H51 H51A CONECT O51 2 C51 C11 CONECT C11 4 C21 O51 S42 H11 CONECT S42 2 C11 C42 CONECT C42 4 S42 C32 C52 H42 CONECT C32 4 C42 O32 C22 H32 CONECT O32 2 C32 HO32 CONECT C22 4 C32 O22 C12 H22 CONECT O22 2 C22 HO22 CONECT C52 4 C42 O52 H52 H52A CONECT O52 2 C52 C12 CONECT C12 4 C22 O52 S43 H12 CONECT S43 2 C12 C43 CONECT C43 4 S43 C33 C53 H43 CONECT C33 4 C43 O33 C23 H33 CONECT O33 2 C33 HO33 CONECT C23 4 C33 O23 C13 H23 CONECT O23 2 C23 HO23 CONECT C53 4 C43 O53 H53 H53A CONECT O53 2 C53 C13 CONECT C13 4 C23 O53 S13 H13 CONECT S13 2 C13 C44 CONECT C44 4 S13 C34 C54 H44 CONECT C34 4 C44 O34 C24 H34 CONECT O34 2 C34 HO34 CONECT C24 4 C34 O24 C14 H24 CONECT O24 2 C24 HO24 CONECT C54 4 C44 O54 H54 H54A CONECT O54 2 C54 C14 CONECT C14 4 C24 O54 S45 H14 CONECT S45 2 C14 C45 CONECT C45 4 S45 C55 C35 H45 CONECT C55 4 C45 O55 H55 H55A CONECT O55 2 C55 C15 CONECT C15 4 O55 O15 C25 H15 CONECT O15 2 C15 HO15 CONECT C25 4 C15 O25 C35 H25 CONECT O25 2 C25 HO25 CONECT C35 4 C45 C25 O35 H35 CONECT O35 2 C35 HO35 CONECT HO21 1 O21 CONECT H21 1 C21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H41 1 C41 CONECT HO41 1 O41 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H11 1 C11 CONECT H42 1 C42 CONECT H32 1 C32 CONECT HO32 1 O32 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H12 1 C12 CONECT H43 1 C43 CONECT H33 1 C33 CONECT HO33 1 O33 CONECT H23 1 C23 CONECT HO23 1 O23 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H13 1 C13 CONECT H44 1 C44 CONECT H34 1 C34 CONECT HO34 1 O34 CONECT H24 1 C24 CONECT HO24 1 O24 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H14 1 C14 CONECT H45 1 C45 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H15 1 C15 CONECT HO15 1 O15 CONECT H25 1 C25 CONECT HO25 1 O25 CONECT H35 1 C35 CONECT HO35 1 O35 END HET X5S 88 HETSYN X5S thio-linked xylopentaose HETNAM X5S beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl HETNAM 2 X5S -(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta- HETNAM 3 X5S D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranose FORMUL X5S C25 H42 O17 S4 RESIDUE X62 31 CONECT N01 3 C08 C13 HN01 CONECT N02 3 C12 H102 H202 CONECT N03 2 C15 C16 CONECT N04 2 C16 C17 CONECT N05 3 C11 O19 O20 CONECT C06 3 C07 C11 H06 CONECT C07 3 C06 C08 C12 CONECT C08 3 N01 C07 C09 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 CL21 CONECT C11 3 N05 C06 C10 CONECT C12 3 N02 C07 O18 CONECT C13 4 N01 C14 H113 H213 CONECT C14 3 C13 C15 C17 CONECT C15 3 N03 C14 H15 CONECT C16 3 N03 N04 CL22 CONECT C17 3 N04 C14 H17 CONECT O18 1 C12 CONECT O19 1 N05 CONECT O20 1 N05 CONECT CL21 1 C10 CONECT CL22 1 C16 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 END HET X62 31 HETNAM X62 4-chloro-2-{[(2-chloropyrimidin-5-yl)methyl]amino}-5-ni HETNAM 2 X62 trobenzamide FORMUL X62 C12 H9 Cl2 N5 O3 RESIDUE X63 42 CONECT N01 3 C10 C15 HN01 CONECT N02 3 C14 H102 H202 CONECT N03 2 C17 C18 CONECT N04 2 C18 C19 CONECT N05 3 C12 C20 HN05 CONECT N06 3 C18 H106 H206 CONECT N07 3 C13 O24 O25 CONECT C08 3 C09 C13 H08 CONECT C09 3 C08 C10 C14 CONECT C10 3 N01 C09 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 N05 C11 C13 CONECT C13 3 N07 C08 C12 CONECT C14 3 N02 C09 O22 CONECT C15 4 N01 C16 H115 H215 CONECT C16 3 C15 C17 C19 CONECT C17 3 N03 C16 H17 CONECT C18 3 N03 N04 N06 CONECT C19 3 N04 C16 H19 CONECT C20 4 N05 C21 H120 H220 CONECT C21 4 C20 O23 H121 H221 CONECT O22 1 C14 CONECT O23 2 C21 HO23 CONECT O24 1 N07 CONECT O25 1 N07 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT HN05 1 N05 CONECT H106 1 N06 CONECT H206 1 N06 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT HO23 1 O23 END HET X63 42 HETNAM X63 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-[(2-hydroxye HETNAM 2 X63 thyl)amino]-5-nitrobenzamide FORMUL X63 C14 H17 N7 O4 RESIDUE X64 41 CONECT N01 2 C07 C08 CONECT N02 3 C08 C09 HN02 CONECT N03 3 C07 H103 H203 CONECT N04 3 S28 H104 H204 CONECT N05 3 C12 O25 O26 CONECT C06 3 C07 C10 S27 CONECT C07 3 N01 N03 C06 CONECT C08 3 N01 N02 S27 CONECT C09 3 N02 C17 C21 CONECT C10 3 C06 C11 O22 CONECT C11 3 C10 C12 C16 CONECT C12 3 N05 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C09 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 S28 CONECT C20 3 C19 C21 H20 CONECT C21 3 C09 C20 H21 CONECT O22 1 C10 CONECT O23 1 S28 CONECT O24 1 S28 CONECT O25 1 N05 CONECT O26 1 N05 CONECT S27 2 C06 C08 CONECT S28 4 N04 C19 O23 O24 CONECT HN02 1 N02 CONECT H103 1 N03 CONECT H203 1 N03 CONECT H104 1 N04 CONECT H204 1 N04 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET X64 41 HETNAM X64 4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}b HETNAM 2 X64 enzenesulfonamide FORMUL X64 C16 H13 N5 O5 S2 RESIDUE X65 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C14 HN7 CONECT N8 3 C3 O9 O10 CONECT O9 1 N8 CONECT O10 1 N8 CONECT C11 3 C5 N12 O13 CONECT N12 3 C11 H112 H212 CONECT O13 1 C11 CONECT C14 4 N7 C18 H114 H214 CONECT C15 3 C16 C20 S21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT S21 4 C15 O22 O23 N24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT N24 3 S21 H124 H224 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT H112 1 N12 CONECT H212 1 N12 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H124 1 N24 CONECT H224 1 N24 END HET X65 38 HETNAM X65 5-nitro-2-[(4-sulfamoylbenzyl)amino]benzamide FORMUL X65 C14 H14 N4 O5 S1 RESIDUE X66 25 CONECT N1 2 C2 C15 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 H1N3 H2N3 CONECT N4 2 C2 C5 CONECT C5 3 N4 C6 N14 CONECT C6 3 C5 C7 C13 CONECT C7 3 C6 O8 C9 CONECT O8 2 C7 HO8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O12 C13 CONECT O12 2 C11 HO12 CONECT C13 3 C6 C11 H13 CONECT N14 2 C5 C15 CONECT C15 3 N1 N14 N16 CONECT N16 3 C15 H116 H216 CONECT H1N3 1 N3 CONECT H2N3 1 N3 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H116 1 N16 CONECT H216 1 N16 END HET X66 25 HETNAM X66 2-(4,6-diamino-1,3,5-triazin-2-yl)benzene-1,4-diol FORMUL X66 C9 H9 N5 O2 RESIDUE X67 24 CONECT C1 3 N2 N3 N16 CONECT N2 3 C1 H1N2 H2N2 CONECT N3 2 C1 C4 CONECT C4 3 N3 C5 N13 CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 F8 C9 CONECT F8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 O12 CONECT O12 2 C11 HO12 CONECT N13 2 C4 C14 CONECT C14 3 N13 N15 N16 CONECT N15 3 C14 H115 H215 CONECT N16 2 C1 C14 CONECT H1N2 1 N2 CONECT H2N2 1 N2 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO12 1 O12 CONECT H115 1 N15 CONECT H215 1 N15 END HET X67 24 HETNAM X67 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol FORMUL X67 C9 H8 F1 N5 O1 RESIDUE X69 36 CONECT N01 3 C07 C12 HN01 CONECT N02 3 C11 H102 H202 CONECT N03 2 C14 C15 CONECT N04 3 C10 O20 O21 CONECT C05 3 C06 C10 H05 CONECT C06 3 C05 C07 C11 CONECT C07 3 N01 C06 C08 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 O22 CONECT C10 3 N04 C05 C09 CONECT C11 3 N02 C06 O19 CONECT C12 4 N01 C13 H112 H212 CONECT C13 3 C12 C14 C17 CONECT C14 3 N03 C13 H14 CONECT C15 3 N03 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT C18 4 O22 H118 H218 H318 CONECT O19 1 C11 CONECT O20 1 N04 CONECT O21 1 N04 CONECT O22 2 C09 C18 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 END HET X69 36 HETNAM X69 4-methoxy-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamid HETNAM 2 X69 e FORMUL X69 C14 H14 N4 O4 RESIDUE X6A 33 CONECT N01 3 C09 C14 HN01 CONECT N02 3 C13 H102 H202 CONECT N03 2 C16 C17 CONECT N04 2 C17 C18 CONECT N05 3 C12 O20 O21 CONECT N06 3 C17 H106 H206 CONECT C07 3 C08 C12 H07 CONECT C08 3 C07 C09 C13 CONECT C09 3 N01 C08 C10 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 CL22 CONECT C12 3 N05 C07 C11 CONECT C13 3 N02 C08 O19 CONECT C14 4 N01 C15 H114 H214 CONECT C15 3 C14 C16 C18 CONECT C16 3 N03 C15 H16 CONECT C17 3 N03 N04 N06 CONECT C18 3 N04 C15 H18 CONECT O19 1 C13 CONECT O20 1 N05 CONECT O21 1 N05 CONECT CL22 1 C11 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT H106 1 N06 CONECT H206 1 N06 CONECT H07 1 C07 CONECT H10 1 C10 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 END HET X6A 33 HETNAM X6A 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-chloro-5-nit HETNAM 2 X6A robenzamide FORMUL X6A C12 H11 Cl1 N6 O3 RESIDUE X6B 41 CONECT N01 2 C07 C08 CONECT N02 3 C08 C09 HN02 CONECT N03 3 C10 C16 HN03 CONECT N04 3 C07 HN04 HN0A CONECT N05 3 S27 HN05 HN0B CONECT C06 3 C07 C10 S26 CONECT C07 3 N01 N04 C06 CONECT C08 3 N01 N02 S26 CONECT C09 3 N02 C11 C15 CONECT C10 3 N03 C06 O22 CONECT C11 3 C09 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 S27 CONECT C14 3 C13 C15 H14 CONECT C15 3 C09 C14 H15 CONECT C16 3 N03 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 F25 CONECT C21 3 C16 C20 H21 CONECT O22 1 C10 CONECT O23 1 S27 CONECT O24 1 S27 CONECT F25 1 C20 CONECT S26 2 C06 C08 CONECT S27 4 N05 C13 O23 O24 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN04 1 N04 CONECT HN0A 1 N04 CONECT HN05 1 N05 CONECT HN0B 1 N05 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 END HET X6B 41 HETNAM X6B 4-amino-N-(3-fluorophenyl)-2-[(4-sulfamoylphenyl)amino] HETNAM 2 X6B -1,3-thiazole-5-carboxamide FORMUL X6B C16 H14 F1 N5 O3 S2 RESIDUE X6C 43 CONECT CAA 4 CAQ HAA1 HAA2 HAA3 CONECT CAQ 3 CAA OAB N CONECT OAB 1 CAQ CONECT N 3 CAQ CD2 CA CONECT CD2 4 N CG HD21 HD22 CONECT CG 4 CD2 OD1 CB HG CONECT OD1 2 CG HD1 CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 N CB C HA CONECT C 3 CA O NAO CONECT O 1 C CONECT NAO 3 C CAK HAO CONECT CAK 4 NAO CAS HAK1 HAK2 CONECT CAS 3 CAK CAF CAE CONECT CAF 3 CAS CAH HAF CONECT CAH 3 CAF CAT HAH CONECT CAE 3 CAS CAG HAE CONECT CAG 3 CAE CAT HAG CONECT CAT 3 CAH CAG CAU CONECT CAU 3 CAT OAP CAJ CONECT OAP 2 CAU CAI CONECT CAI 3 OAP NAN HAI CONECT NAN 2 CAI CAJ CONECT CAJ 3 CAU NAN HAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HA 1 CA CONECT HG 1 CG CONECT HD1 1 OD1 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAO 1 NAO CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAI 1 CAI END HET X6C 43 HETNAM X6C (2S,4R)-1-ethanoyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl HETNAM 2 X6C ]-4-oxidanyl-pyrrolidine-2-carboxamide FORMUL X6C C17 H19 N3 O4 RESIDUE X6D 67 CONECT CAN 4 CAL NBI HAN1 HAN2 CONECT CAL 4 CAN OAY HAL1 HAL2 CONECT OAY 2 CAL CAM CONECT CAM 4 OAY CAO HAM1 HAM2 CONECT CAO 4 CAM NBI HAO1 HAO2 CONECT NBI 3 CAN CAO CAT CONECT CAT 4 NBI CBB HAT1 HAT2 CONECT CBB 3 CAT CAG CAH CONECT CAG 3 CBB CAI HAG CONECT CAI 3 CAG CBD HAI CONECT CAH 3 CBB CAJ HAH CONECT CAJ 3 CAH CBD HAJ CONECT CBD 3 CAI CAJ CBE CONECT CBE 3 CBD NAX NAW CONECT NAX 3 CBE CBG HAX CONECT NAW 2 CBE CBH CONECT CBH 3 NAW CBG CBF CONECT CBG 3 NAX CBH NAV CONECT NAV 2 CBG CAK CONECT CAK 3 NAV CBC HAK CONECT CBC 3 CAK BR CBF CONECT BR 1 CBC CONECT CBF 3 CBH CBC NBK CONECT NBK 3 CBF CAR CAS CONECT CAR 4 NBK CAP HAR1 HAR2 CONECT CAP 4 CAR NBJ HAP1 HAP2 CONECT CAS 4 NBK CAQ HAS1 HAS2 CONECT CAQ 4 CAS NBJ HAQ1 HAQ2 CONECT NBJ 3 CAP CAQ CAU CONECT CAU 4 NBJ CBA HAU1 HAU2 CONECT CBA 3 CAU CAE CAF CONECT CAE 3 CBA CAC HAE CONECT CAC 3 CAE CAZ HAC CONECT CAZ 3 CAC CL CAD CONECT CL 1 CAZ CONECT CAD 3 CAZ CAF HAD CONECT CAF 3 CBA CAD HAF CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAX 1 NAX CONECT HAK 1 CAK CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAD 1 CAD END HET X6D 67 HETSYN X6D CTT137444 HETNAM X6D 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORP HETNAM 2 X6D HOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE FORMUL X6D C28 H30 Br1 Cl1 N6 O1 RESIDUE X6K 42 CONECT N01 2 C02 C06 CONECT C02 3 N01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 C09 CONECT C06 3 N01 C05 O07 CONECT O07 2 C06 C08 CONECT C08 3 O07 C09 C11 CONECT C09 3 C05 C08 N10 CONECT N10 2 C09 C19 CONECT C11 3 C08 N12 N18 CONECT N12 3 C11 C13 C17 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C13 O15 H141 H142 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H161 H162 CONECT C17 4 N12 C16 H171 H172 CONECT N18 2 C11 C19 CONECT C19 3 N10 N18 C20 CONECT C20 3 C19 C21 C26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 O25 C26 CONECT O25 2 C24 H25 CONECT C26 3 C20 C24 H26 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 O25 END HET X6K 42 HETSYN X6K PI-103 HETNAM X6K 3-(4-MORPHOLIN-4-YLPYRIDO[3',2':4,5]FURO[3,2-D]PYRIMIDI HETNAM 2 X6K N-2-YL)PHENOL FORMUL X6K C19 H16 N4 O3 RESIDUE X6L 42 CONECT C22 3 C21 C23 H22 CONECT C21 3 C22 C20 H21 CONECT C23 3 C22 C24 H23 CONECT C20 3 C21 C19 H20 CONECT C24 3 C23 C19 H24 CONECT C15 3 C14 C16 H15 CONECT C17 3 C18 C16 H17 CONECT C14 3 C15 C13 H14 CONECT C18 3 C17 C13 H18 CONECT C19 3 C20 C24 C16 CONECT C16 3 C15 C17 C19 CONECT C13 3 C14 C18 C11 CONECT C5 3 C4 C25 N6 CONECT C4 3 C5 N3 N8 CONECT C7 3 N6 N8 S9 CONECT C25 3 C5 N27 O26 CONECT C2 3 N3 N27 N1 CONECT C11 3 C13 C10 O12 CONECT C10 4 C11 S9 H101 H102 CONECT N6 2 C5 C7 CONECT N3 2 C4 C2 CONECT N8 3 C4 C7 H8 CONECT N27 3 C25 C2 H27 CONECT N1 3 C2 H11N H12N CONECT O26 1 C25 CONECT O12 1 C11 CONECT S9 2 C7 C10 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H8 1 N8 CONECT H27 1 N27 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 END HET X6L 42 HETNAM X6L 2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-d HETNAM 2 X6L ihydropurin-6-one FORMUL X6L C19 H15 N5 O2 S1 RESIDUE X72 31 CONECT N01 3 C08 C13 HN01 CONECT N02 3 C12 H102 H202 CONECT N03 2 C15 C16 CONECT N04 2 C16 C17 CONECT N05 3 C11 O19 O20 CONECT C06 3 C07 C11 H06 CONECT C07 3 C06 C08 C12 CONECT C08 3 N01 C07 C09 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 CL21 CONECT C11 3 N05 C06 C10 CONECT C12 3 N02 C07 O18 CONECT C13 4 N01 C14 H113 H213 CONECT C14 3 C13 C15 C17 CONECT C15 3 N03 C14 H15 CONECT C16 3 N03 N04 H16 CONECT C17 3 N04 C14 H17 CONECT O18 1 C12 CONECT O19 1 N05 CONECT O20 1 N05 CONECT CL21 1 C10 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET X72 31 HETNAM X72 4-chloro-5-nitro-2-[(pyrimidin-5-ylmethyl)amino]benzami HETNAM 2 X72 de FORMUL X72 C12 H10 Cl1 N5 O3 RESIDUE X73 32 CONECT N01 3 C07 C12 HN01 CONECT N02 3 C11 H102 H202 CONECT N03 2 C14 C15 CONECT N04 3 C10 O19 O20 CONECT C05 3 C06 C10 H05 CONECT C06 3 C05 C07 C11 CONECT C07 3 N01 C06 C08 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 N04 C05 C09 CONECT C11 3 N02 C06 O18 CONECT C12 4 N01 C13 H112 H212 CONECT C13 3 C12 C14 C17 CONECT C14 3 N03 C13 H14 CONECT C15 3 N03 C16 CL21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT O18 1 C11 CONECT O19 1 N04 CONECT O20 1 N04 CONECT CL21 1 C15 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 END HET X73 32 HETNAM X73 2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamid HETNAM 2 X73 e FORMUL X73 C13 H11 Cl1 N4 O3 RESIDUE X75 32 CONECT N01 3 C07 C12 HN01 CONECT N02 3 C11 H102 H202 CONECT N03 2 C14 C15 CONECT N04 3 C10 O19 O20 CONECT C05 3 C06 C10 H05 CONECT C06 3 C05 C07 C11 CONECT C07 3 N01 C06 C08 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 CL21 CONECT C10 3 N04 C05 C09 CONECT C11 3 N02 C06 O18 CONECT C12 4 N01 C13 H112 H212 CONECT C13 3 C12 C14 C17 CONECT C14 3 N03 C13 H14 CONECT C15 3 N03 C16 CL22 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT O18 1 C11 CONECT O19 1 N04 CONECT O20 1 N04 CONECT CL21 1 C09 CONECT CL22 1 C15 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 END HET X75 32 HETNAM X75 4-chloro-2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitr HETNAM 2 X75 obenzamide FORMUL X75 C13 H10 Cl2 N4 O3 RESIDUE X76 30 CONECT N01 3 C06 C11 HN01 CONECT N02 3 C10 H102 H202 CONECT N03 2 C13 C14 CONECT C04 3 C05 C09 H04 CONECT C05 3 C04 C06 C10 CONECT C06 3 N01 C05 C07 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 C04 C08 H09 CONECT C10 3 N02 C05 O17 CONECT C11 4 N01 C12 H111 H211 CONECT C12 3 C11 C13 C16 CONECT C13 3 N03 C12 H13 CONECT C14 3 N03 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C12 C15 H16 CONECT O17 1 C10 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET X76 30 HETNAM X76 2-[(pyridin-3-ylmethyl)amino]benzamide FORMUL X76 C13 H13 N3 O1 RESIDUE X7A 49 CONECT O20 2 C18 H1 CONECT C18 3 O20 O21 C1 CONECT O21 1 C18 CONECT C1 4 C18 N2 C3 C10 CONECT N2 3 C1 H2 H3 CONECT C3 4 C1 C4 H5 H6 CONECT C4 4 C3 C5 H7 H8 CONECT C5 4 C4 C6 H9 H10 CONECT C6 4 C5 B7 H11 H12 CONECT B7 4 C6 O8 O9 O19 CONECT O8 2 B7 H13 CONECT O9 2 B7 H14 CONECT O19 2 B7 H15 CONECT C10 4 C1 C11 H16 H17 CONECT C11 4 C10 N12 H18 H19 CONECT N12 3 C11 C13 C17 CONECT C13 4 N12 C14 H21 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 4 C14 C16 H25 H26 CONECT C16 4 C15 C17 H27 H28 CONECT C17 4 N12 C16 H29 H30 CONECT H1 1 O20 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 O8 CONECT H14 1 O9 CONECT H15 1 O19 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C16 CONECT H29 1 C17 CONECT H30 1 C17 END HET X7A 49 HETNAM X7A [(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihy HETNAM 2 X7A droxy)borate(1-) FORMUL X7A C13 H28 B1 N2 O5 1- RESIDUE X7E 44 CONECT CAN 3 CAW CAU HAN CONECT CAW 3 CAN FAG CAV CONECT FAG 1 CAW CONECT CAV 3 CAW FAF CAL CONECT FAF 1 CAV CONECT CAL 3 CAV CAJ HAL CONECT CAJ 3 CAL CAU HAJ CONECT CAU 3 CAN CAJ CAQ CONECT CAQ 4 CAU OAC CAS HAQ CONECT OAC 2 CAQ HAC CONECT CAS 3 CAQ CAP CAY CONECT CAP 3 CAS CAA NAZ CONECT CAA 4 CAP HAA1 HAA2 HAA3 CONECT NAZ 3 CAP CAB CAR CONECT CAB 4 NAZ HAB1 HAB2 HAB3 CONECT CAR 3 NAZ SAE NAO CONECT SAE 1 CAR CONECT NAO 3 CAR CAY HAO CONECT CAY 4 CAS NAO CAX HAY CONECT CAX 3 CAY CAM CAK CONECT CAM 3 CAX CAT HAM CONECT CAK 3 CAX CAH HAK CONECT CAH 3 CAK CAI HAH CONECT CAI 3 CAH CAT HAI CONECT CAT 3 CAM CAI OAD CONECT OAD 2 CAT HAD CONECT HAN 1 CAN CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAQ 1 CAQ CONECT HAC 1 OAC CONECT HAY 1 CAY CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAO 1 NAO CONECT HAM 1 CAM CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAD 1 OAD END HET X7E 44 HETSYN X7E (R)-(3,4-DIFLUOROPHENYL)(4-(3-HYDROXYPHENYL)-1,6-DIMETH HETSYN 2 X7E YL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) HETNAM X7E (4R)-5-[(S)-(3,4-DIFLUOROPHENYL)(HYDROXY)METHYL]-4-(3-H HETNAM 2 X7E YDROXYPHENYL)-1,6-DIMETHYL-3,4-DIHYDROPYRIMIDINE-2(1H)- HETNAM 3 X7E THIONE FORMUL X7E C19 H18 F2 N2 O2 S1 RESIDUE X7O 22 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 N1 HC2 CONECT C3 4 C2 C4 C6 HC3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 N1 N2 HC5 CONECT C6 4 C3 HC61 HC62 HC63 CONECT O1 1 C1 CONECT N1 3 C2 C5 HN1 CONECT N2 3 C5 HN21 HN22 CONECT O2 2 C1 HO2 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO2 1 O2 END HET X7O 22 HETNAM X7O 5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID FORMUL X7O C6 H12 N2 O2 RESIDUE X81 122 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H54 H21 CONECT C13 4 C12 C14 H56 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 4 C14 C16 H25 H26 CONECT C16 4 C15 C17 H27 H28 CONECT C17 4 C16 C18 H29 H30 CONECT C18 4 C17 C19 H31 H32 CONECT C19 4 C18 C20 H33 H34 CONECT C20 4 C19 C21 H35 H36 CONECT C21 4 C20 H37 H38 H39 CONECT O7 2 C2 C22 CONECT C22 3 O7 O8 C23 CONECT O8 1 C22 CONECT C23 4 C22 C24 H40 H41 CONECT C24 4 C23 C25 H42 H43 CONECT C25 4 C24 C26 H44 H45 CONECT C26 4 C25 C27 H46 H47 CONECT C27 4 C26 C28 H48 H49 CONECT C28 4 C27 C29 H50 H51 CONECT C29 4 C28 C30 H52 H53 CONECT C30 3 C29 C31 H55 CONECT C31 3 C30 C32 H57 CONECT C32 4 C31 C33 H58 H59 CONECT C33 4 C32 C34 H60 H61 CONECT C34 4 C33 C35 H62 H63 CONECT C35 4 C34 C36 H64 H65 CONECT C36 4 C35 C37 H66 H67 CONECT C37 4 C36 C38 H68 H69 CONECT C38 4 C37 C39 H70 H71 CONECT C39 4 C38 H72 H73 H74 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H54 1 C12 CONECT H21 1 C12 CONECT H56 1 C13 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C16 CONECT H28 1 C16 CONECT H29 1 C17 CONECT H30 1 C17 CONECT H31 1 C18 CONECT H32 1 C18 CONECT H33 1 C19 CONECT H34 1 C19 CONECT H35 1 C20 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C23 CONECT H41 1 C23 CONECT H42 1 C24 CONECT H43 1 C24 CONECT H44 1 C25 CONECT H45 1 C25 CONECT H46 1 C26 CONECT H47 1 C26 CONECT H48 1 C27 CONECT H49 1 C27 CONECT H50 1 C28 CONECT H51 1 C28 CONECT H52 1 C29 CONECT H53 1 C29 CONECT H55 1 C30 CONECT H57 1 C31 CONECT H58 1 C32 CONECT H59 1 C32 CONECT H60 1 C33 CONECT H61 1 C33 CONECT H62 1 C34 CONECT H63 1 C34 CONECT H64 1 C35 CONECT H65 1 C35 CONECT H66 1 C36 CONECT H67 1 C36 CONECT H68 1 C37 CONECT H69 1 C37 CONECT H70 1 C38 CONECT H71 1 C38 CONECT H72 1 C39 CONECT H73 1 C39 CONECT H74 1 C39 END HET X81 122 HETNAM X81 1-STEAROYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHATE FORMUL X81 C39 H74 O8 P1 1- RESIDUE X84 44 CONECT N01 3 C08 C13 HN01 CONECT N02 3 C12 H102 H202 CONECT N03 2 C15 C16 CONECT N04 3 C10 C19 HN04 CONECT N05 3 C11 O24 O25 CONECT C06 3 C07 C11 H06 CONECT C07 3 C06 C08 C12 CONECT C08 3 N01 C07 C09 CONECT C09 3 C08 C10 H09 CONECT C10 3 N04 C09 C11 CONECT C11 3 N05 C06 C10 CONECT C12 3 N02 C07 O22 CONECT C13 4 N01 C14 H113 H213 CONECT C14 3 C13 C15 C18 CONECT C15 3 N03 C14 H15 CONECT C16 3 N03 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 4 N04 C20 H119 H219 CONECT C20 4 C19 C21 H120 H220 CONECT C21 4 C20 O23 H121 H221 CONECT O22 1 C12 CONECT O23 2 C21 HO23 CONECT O24 1 N05 CONECT O25 1 N05 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT HN04 1 N04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT HO23 1 O23 END HET X84 44 HETNAM X84 4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmeth HETNAM 2 X84 yl)amino]benzamide FORMUL X84 C16 H19 N5 O4 RESIDUE X85 56 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N15 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 N13 CONECT C7 3 C5 N8 O9 CONECT N8 3 C7 H1N8 H2N8 CONECT O9 1 C7 CONECT N10 3 C3 O11 O12 CONECT O11 1 N10 CONECT O12 1 N10 CONECT N13 3 C6 C14 HN13 CONECT C14 4 N13 C28 H114 H214 CONECT N15 3 C2 C16 HN15 CONECT C16 4 N15 C17 H116 H216 CONECT C17 4 C16 C18 H117 H217 CONECT C18 4 C17 N21 H118 H218 CONECT C19 4 C20 O24 H119 H219 CONECT C20 4 C19 N21 H120 H220 CONECT N21 3 C18 C20 C22 CONECT C22 4 N21 C23 H122 H222 CONECT C23 4 C22 O24 H123 H223 CONECT O24 2 C19 C23 CONECT C25 3 N26 C30 H25 CONECT N26 2 C25 C27 CONECT C27 3 N26 C28 H27 CONECT C28 3 C14 C27 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H1N8 1 N8 CONECT H2N8 1 N8 CONECT HN13 1 N13 CONECT H114 1 C14 CONECT H214 1 C14 CONECT HN15 1 N15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H122 1 C22 CONECT H222 1 C22 CONECT H123 1 C23 CONECT H223 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 END HET X85 56 HETNAM X85 4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin HETNAM 2 X85 -3-ylmethyl)amino]benzamide FORMUL X85 C20 H26 N6 O4 RESIDUE X86 47 CONECT N01 3 C08 C13 HN01 CONECT N02 3 C12 H102 H202 CONECT N03 2 C15 C16 CONECT N04 3 C10 C19 HN04 CONECT N05 3 C11 O24 O25 CONECT C06 3 C07 C11 H06 CONECT C07 3 C06 C08 C12 CONECT C08 3 N01 C07 C09 CONECT C09 3 C08 C10 H09 CONECT C10 3 N04 C09 C11 CONECT C11 3 N05 C06 C10 CONECT C12 3 N02 C07 O23 CONECT C13 4 N01 C14 H113 H213 CONECT C14 3 C13 C15 C18 CONECT C15 3 N03 C14 H15 CONECT C16 3 N03 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 4 N04 C20 H119 H219 CONECT C20 4 C19 C21 H120 H220 CONECT C21 4 C20 O26 H121 H221 CONECT C22 4 O26 H122 H222 H322 CONECT O23 1 C12 CONECT O24 1 N05 CONECT O25 1 N05 CONECT O26 2 C21 C22 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT HN04 1 N04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H122 1 C22 CONECT H222 1 C22 CONECT H322 1 C22 END HET X86 47 HETNAM X86 4-[(3-methoxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmeth HETNAM 2 X86 yl)amino]benzamide FORMUL X86 C17 H21 N5 O4 RESIDUE X87 45 CONECT N01 3 C09 C14 HN01 CONECT N02 3 C13 HN02 HN0A CONECT N03 2 C16 C17 CONECT N04 3 C11 C20 HN04 CONECT N05 3 C22 HN05 HN0B CONECT N06 3 C12 O24 O25 CONECT C07 3 C08 C12 H07 CONECT C08 3 C07 C09 C13 CONECT C09 3 N01 C08 C10 CONECT C10 3 C09 C11 H10 CONECT C11 3 N04 C10 C12 CONECT C12 3 N06 C07 C11 CONECT C13 3 N02 C08 O23 CONECT C14 4 N01 C15 H14 H14A CONECT C15 3 C14 C16 C19 CONECT C16 3 N03 C15 H16 CONECT C17 3 N03 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C15 C18 H19 CONECT C20 4 N04 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 N05 C21 H22 H22A CONECT O23 1 C13 CONECT O24 1 N06 CONECT O25 1 N06 CONECT HN01 1 N01 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT HN04 1 N04 CONECT HN05 1 N05 CONECT HN0B 1 N05 CONECT H07 1 C07 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 END HET X87 45 HETNAM X87 4-[(3-aminopropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl HETNAM 2 X87 )amino]benzamide FORMUL X87 C16 H20 N6 O3 RESIDUE X88 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C14 HN7 CONECT C8 3 C5 N9 O10 CONECT N9 3 C8 HN9 HN9A CONECT O10 1 C8 CONECT N11 3 C3 O12 O13 CONECT O12 1 N11 CONECT O13 1 N11 CONECT C14 4 N7 C18 H14 H14A CONECT C15 3 N16 C20 H15 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C14 C17 N19 CONECT N19 2 C18 C20 CONECT C20 3 C15 N19 H20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 END HET X88 31 HETNAM X88 5-nitro-2-[(pyrazin-2-ylmethyl)amino]benzamide FORMUL X88 C12 H11 N5 O3 RESIDUE X89 39 CONECT O 2 CBA CBB CONECT C1 4 N1 CBA H1 H1A CONECT N1 3 C1 C2 C5 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT CL2A 1 C2A CONECT CL2B 1 C2B CONECT CL4A 1 C4A CONECT CL4B 1 C4B CONECT C1A 3 C2A C6A CBA CONECT C1B 3 C2B C6B CBB CONECT C2A 3 CL2A C1A C3A CONECT C2B 3 CL2B C1B C3B CONECT C3A 3 C2A C4A HC3 CONECT C3B 3 C2B C4B HC3A CONECT C4A 3 CL4A C3A C5A CONECT C4B 3 CL4B C3B C5B CONECT C5A 3 C4A C6A HC5 CONECT C5B 3 C4B C6B HC5A CONECT C6A 3 C1A C5A HC6 CONECT C6B 3 C1B C5B HC6A CONECT CBA 4 O C1 C1A HCB CONECT CBB 4 O C1B HCBA HCBB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HC3 1 C3A CONECT HC3A 1 C3B CONECT HC5 1 C5A CONECT HC5A 1 C5B CONECT HC6 1 C6A CONECT HC6A 1 C6B CONECT HCB 1 CBA CONECT HCBA 1 CBB CONECT HCBB 1 CBB END HET X89 39 HETNAM X89 1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophen HETNAM 2 X89 yl)ethyl]-1H-imidazole FORMUL X89 C18 H14 Cl4 N2 O1 RESIDUE X8A 52 CONECT O9 2 C7 H1 CONECT C7 3 O9 O8 C1 CONECT O8 1 C7 CONECT C1 4 C7 N6 C2 C10 CONECT N6 3 C1 C18 H2 CONECT C18 4 N6 H4 H5 H6 CONECT C2 4 C1 C3 H7 H8 CONECT C3 4 C2 C4 H9 H10 CONECT C4 4 C3 C5 H11 H12 CONECT C5 4 C4 B19 H13 H14 CONECT B19 4 C5 O22 O21 O20 CONECT O22 2 B19 H15 CONECT O21 2 B19 H16 CONECT O20 2 B19 H17 CONECT C10 4 C1 C11 H18 H19 CONECT C11 4 C10 N12 H20 H21 CONECT N12 3 C11 C17 C13 CONECT C17 4 N12 C16 H23 H24 CONECT C16 4 C17 C15 H25 H26 CONECT C15 4 C16 C14 H27 H28 CONECT C14 4 C15 C13 H29 H30 CONECT C13 4 N12 C14 H31 H32 CONECT H1 1 O9 CONECT H2 1 N6 CONECT H4 1 C18 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 O22 CONECT H16 1 O21 CONECT H17 1 O20 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C16 CONECT H26 1 C16 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C14 CONECT H30 1 C14 CONECT H31 1 C13 CONECT H32 1 C13 END HET X8A 52 HETNAM X8A [(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)hepty HETNAM 2 X8A l](trihydroxy)borate(1-) FORMUL X8A C14 H30 B1 N2 O5 1- RESIDUE X8D 24 CONECT C13 3 C14 C12 H13 CONECT C14 3 C13 C15 H14 CONECT C12 3 C13 C11 H12 CONECT C15 3 C14 C10 H15 CONECT C11 3 C12 C10 C2 CONECT C10 3 C15 C11 N9 CONECT C3 3 C2 C4 H3 CONECT C2 3 C11 C3 C1 CONECT C4 3 C3 N5 N9 CONECT C7 3 N6 N9 O8 CONECT C1 4 C2 H11C H12C H13C CONECT N5 2 C4 N6 CONECT N6 3 C7 N5 H6 CONECT N9 3 C10 C4 C7 CONECT O8 1 C7 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H3 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H6 1 N6 END HET X8D 24 HETNAM X8D 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE FORMUL X8D C11 H9 N3 O1 RESIDUE X8E 33 CONECT C13 3 C12 C14 H13 CONECT C12 3 C13 C11 H12 CONECT C17 3 C18 C16 H17 CONECT C21 3 C20 C16 H21 CONECT C15 3 C14 C10 H15 CONECT C18 3 C17 N19 H18 CONECT C20 3 C21 N19 H20 CONECT C14 3 C13 C15 C16 CONECT C16 3 C17 C21 C14 CONECT C11 3 C12 C10 C2 CONECT C10 3 C15 C11 N9 CONECT C3 3 C2 C4 H3 CONECT C2 3 C11 C3 C1 CONECT C4 3 C3 N5 N9 CONECT C7 3 N6 N9 O8 CONECT C1 4 C2 H11C H12C H13C CONECT N19 2 C18 C20 CONECT N5 2 C4 N6 CONECT N6 3 C7 N5 H6 CONECT N9 3 C10 C4 C7 CONECT O8 1 C7 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H15 1 C15 CONECT H3 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H6 1 N6 END HET X8E 33 HETNAM X8E 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1 HETNAM 2 X8E (2H)-ONE FORMUL X8E C16 H12 N4 O1 RESIDUE X8I 35 CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C14 3 C15 C13 H14 CONECT C15 3 C14 C10 H15 CONECT C19 3 C18 C20 H19 CONECT C12 3 C13 C11 H12 CONECT C21 3 C16 C20 H21 CONECT C13 3 C14 C12 C16 CONECT C16 3 C17 C21 C13 CONECT C11 3 C12 C10 C2 CONECT C10 3 C15 C11 N9 CONECT C20 3 C19 C21 O22 CONECT C3 3 C2 C4 H3 CONECT C2 3 C11 C3 C1 CONECT C4 3 C3 N5 N9 CONECT C7 3 N6 N9 O8 CONECT C1 4 C2 H11C H12C H13C CONECT N5 2 C4 N6 CONECT N6 3 C7 N5 H6 CONECT N9 3 C10 C4 C7 CONECT O8 1 C7 CONECT O22 2 C20 H22 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H21 1 C21 CONECT H22 1 O22 CONECT H3 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H6 1 N6 END HET X8I 35 HETNAM X8I 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quino HETNAM 2 X8I lin-1(2H)-one FORMUL X8I C17 H13 N3 O2 RESIDUE X8M 54 CONECT CAA 4 CAS HAA1 HAA2 HAA3 CONECT CAS 4 CAA CAB NAX HAS CONECT CAB 4 CAS HAB1 HAB2 HAB3 CONECT NAX 4 CAS CAC CAU CAV CONECT CAC 4 NAX HAC1 HAC2 HAC3 CONECT CAU 4 NAX CAN CAL HAU CONECT CAN 4 CAU CAT HAN1 HAN2 CONECT CAL 4 CAU CAM HAL1 HAL2 CONECT CAM 4 CAL CAV HAM1 HAM2 CONECT CAV 4 NAX CAM CAO HAV CONECT CAO 4 CAV CAT HAO1 HAO2 CONECT CAT 4 CAN CAO OAP HAT CONECT OAP 2 CAT CAQ CONECT CAQ 3 OAP OAD CAW CONECT OAD 1 CAQ CONECT CAW 4 CAQ CAK CAR HAW CONECT CAK 4 CAW OAE HAK1 HAK2 CONECT OAE 2 CAK HAE CONECT CAR 3 CAW CAI CAJ CONECT CAI 3 CAR CAG HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAJ HAH CONECT CAJ 3 CAR CAH HAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAS 1 CAS CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAT 1 CAT CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAW 1 CAW CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAE 1 OAE CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH END HET X8M 54 HETSYN X8M (3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OX HETSYN 2 X8M Y}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCT HETSYN 3 X8M ANE HETNAM X8M IPRATROPIUM FORMUL X8M C20 H30 N1 O3 1+ RESIDUE X8U 67 CONECT O2 2 C20 H2 CONECT C20 3 O2 O1 C19 CONECT O1 1 C20 CONECT C19 3 C20 N4 C21 CONECT N4 2 C19 C18 CONECT C21 3 C19 C22 S2 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT S2 2 C21 C18 CONECT C18 3 N4 S2 C15 CONECT C15 3 C18 C16 C14 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C12 H17 CONECT C12 3 C17 C11 C13 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91C H92C CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 C8 CONECT C8 3 C9 C13 N3 CONECT N3 2 C8 N2 CONECT N2 3 N3 C7 HA CONECT C7 3 N2 S1 N1 CONECT S1 2 C7 C4 CONECT C4 3 S1 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 HB CONECT N1 2 C7 C5 CONECT C5 3 C4 N1 C6 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT H2 1 O2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H31 1 C31 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HA 1 N2 CONECT H3 1 C3 CONECT HB 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 END HET X8U 67 HETNAM X8U 2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-di HETNAM 2 X8U hydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazol HETNAM 3 X8U e-4-carboxylic acid FORMUL X8U C31 H28 N4 O2 S2 RESIDUE X8W 32 CONECT CAJ 3 CAH CAQ HAJ CONECT CAH 3 CAJ CAO HAH CONECT CAO 3 CAH OAB CAI CONECT OAB 2 CAO HAB CONECT CAI 3 CAO CAK HAI CONECT CAK 3 CAI CAQ HAK CONECT CAQ 3 CAJ CAK CAG CONECT CAG 3 CAQ CAF HAG CONECT CAF 3 CAG CAN HAF CONECT CAN 3 CAF OAA CAT CONECT OAA 1 CAN CONECT CAT 3 CAN CAR CAS CONECT CAR 3 CAT OAD CAL CONECT OAD 2 CAR HAD CONECT CAL 3 CAR CAP HAL CONECT CAP 3 CAL OAC CAM CONECT OAC 2 CAP HAC CONECT CAM 3 CAP CAS HAM CONECT CAS 3 CAT CAM OAE CONECT OAE 2 CAS HAE CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAB 1 OAB CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAD 1 OAD CONECT HAL 1 CAL CONECT HAC 1 OAC CONECT HAM 1 CAM CONECT HAE 1 OAE CONECT HAG 1 CAG CONECT HAF 1 CAF END HET X8W 32 HETSYN X8W NARINGENIN CHALCONE HETNAM X8W (2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop HETNAM 2 X8W -2-en-1-one FORMUL X8W C15 H12 O5 RESIDUE X8Z 29 CONECT O1 1 C4 CONECT C4 3 O1 C2 N CONECT C2 4 C4 C1 C3 H2 CONECT C1 4 C2 S H11C H12C CONECT S 2 C1 H CONECT C3 4 C2 H31C H32C H33C CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H 1 S CONECT H2 1 C2 CONECT N 3 C4 C8 C5 CONECT C8 4 N C9 C7 H8 CONECT C9 3 C8 O3 O2 CONECT O3 1 C9 CONECT O2 2 C9 HA CONECT C5 4 N C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C8 C6 H71C H72C CONECT H8 1 C8 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT HA 1 O2 CONECT H61C 1 C6 CONECT H62C 1 C6 END HET X8Z 29 HETNAM X8Z L-CAPTOPRIL FORMUL X8Z C9 H15 N1 O3 S1 RESIDUE X92 56 CONECT CAK 3 CAI CAV HAK CONECT CAI 3 CAK CAG HAI CONECT CAG 3 CAI CAH HAG CONECT CAH 3 CAG CAJ HAH CONECT CAJ 3 CAH CAV HAJ CONECT CAV 3 CAK CAJ CAM CONECT CAM 4 CAV CAP HAM1 HAM2 CONECT CAP 4 CAM CAX HAP1 HAP2 CONECT CAX 4 CAP CAS HAX N CONECT CAS 3 CAX OAE OAB CONECT OAE 2 CAS HAE CONECT OAB 1 CAS CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAX 1 CAX CONECT HAE 1 OAE CONECT N 3 CAX CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1C HB2C HB3C CONECT C 3 CA O NBB CONECT O 1 C CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT NBB 3 C CBA CAZ CONECT CBA 4 NBB CAO CAY HBA CONECT CAO 4 CBA CAL HAO1 HAO2 CONECT CAL 4 CAO CAN HAL1 HAL2 CONECT CAN 4 CAL CAY HAN1 HAN2 CONECT CAY 4 CBA CAN CAQ HAY CONECT CAQ 4 CAY CAZ HAQ1 HAQ2 CONECT CAZ 4 NBB CAQ CAT HAZ CONECT CAT 3 CAZ OAF OAC CONECT OAF 2 CAT HAF CONECT OAC 1 CAT CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAY 1 CAY CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAF 1 OAF END HET X92 56 HETNAM X92 RAMIPRILAT FORMUL X92 C21 H28 N2 O5 RESIDUE X93 59 CONECT CAJ 3 CAH CAW HAJ CONECT CAH 3 CAJ CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAK HAI CONECT CAK 3 CAI CAW HAK CONECT CAW 3 CAJ CAK CAN CONECT CAN 4 CAW CAQ HAN1 HAN2 CONECT CAQ 4 CAN CAY HAQ1 HAQ2 CONECT CAY 4 CAQ CAT N HAY CONECT CAT 3 CAY OAE OAB CONECT OAE 2 CAT HAE CONECT OAB 1 CAT CONECT N 3 CAY CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1C HB2C HB3C CONECT C 3 CA O NBC CONECT O 1 C CONECT NBC 3 C CBB CBA CONECT CBB 4 NBC CAP CAZ HBB CONECT CAP 4 CBB CAM HAP1 HAP2 CONECT CAM 4 CAP CAL HAM1 HAM2 CONECT CAL 4 CAM CAO HAL1 HAL2 CONECT CAO 4 CAL CAZ HAO1 HAO2 CONECT CAZ 4 CBB CAO CAR HAZ CONECT CAR 4 CAZ CBA HAR1 HAR2 CONECT CBA 4 NBC CAR CAU HBA CONECT CAU 3 CBA OAF OAC CONECT OAF 1 CAU CONECT OAC 2 CAU HAC CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAY 1 CAY CONECT H 1 N CONECT HAE 1 OAE CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAZ 1 CAZ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAC 1 OAC END HET X93 59 HETNAM X93 TRANDOLAPRILAT FORMUL X93 C22 H30 N2 O5 RESIDUE X94 52 CONECT CAA 4 CAH HAA1 HAA2 HAA3 CONECT CAH 4 CAA CAK HAH1 HAH2 CONECT CAK 4 CAH CAU HAK1 HAK2 CONECT CAU 4 CAK CAP N HAU CONECT CAP 3 CAU OAF OAC CONECT OAF 2 CAP HAF CONECT OAC 1 CAP CONECT N 3 CAU CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1C HB2C HB3C CONECT C 3 CA O NAX CONECT O 1 C CONECT NAX 3 C CAW CAV CONECT CAW 4 NAX CAM CAT HAW CONECT CAL 4 CAI CAT HAL1 HAL2 CONECT CAI 4 CAL CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAM HAJ1 HAJ2 CONECT CAM 4 CAW CAJ HAM1 HAM2 CONECT CAT 4 CAW CAL CAN HAT CONECT CAN 4 CAT CAV HAN1 HAN2 CONECT CAV 4 NAX CAN CAQ HAV CONECT CAQ 3 CAV OAD OAG CONECT OAD 2 CAQ HAD CONECT OAG 1 CAQ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAU 1 CAU CONECT H 1 N CONECT HAF 1 OAF CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAT 1 CAT CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAD 1 OAD END HET X94 52 HETNAM X94 PERINDOPRILAT FORMUL X94 C17 H28 N2 O5 RESIDUE X95 70 CONECT C 3 OXT CA O CONECT OXT 2 C HXT CONECT CA 4 C CB N HA CONECT CB 4 CA CAT HB1C HB2C CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAL HAH CONECT CAI 3 CAG CAM HAI CONECT CAL 3 CAH CBD HAL CONECT CAT 4 CB CBD HAT1 HAT2 CONECT CBD 3 CAL CAT CAM CONECT CAM 3 CAI CBD HAM CONECT O 1 C CONECT NAA 3 CAQ HAA1 HAA2 CONECT N 3 CA CBI H CONECT CAQ 4 NAA CAR HAQ1 HAQ2 CONECT CAR 4 CAQ CAS HAR1 HAR2 CONECT CAS 4 CAR CAU HAS1 HAS2 CONECT CAU 4 CAS CBI HAU1 HAU2 CONECT OAD 1 CBC CONECT CBC 3 OAD CBI NAX CONECT CBI 4 N CAU CBC HBI CONECT OAC 2 CBB HAC CONECT OAF 1 CBB CONECT CAJ 3 CAK CAN HAJ CONECT CAK 3 CAJ CAO HAK CONECT CAN 3 CAJ CBF HAN CONECT CAO 3 CAK CBG HAO CONECT CAP 3 CBE NXZ HAP CONECT CAW 4 CBE CBJ HAW1 HAW2 CONECT NAX 3 CBC CBJ HAX CONECT CBB 3 OAC OAF CBJ CONECT CBE 3 CAP CAW CBG CONECT CBF 3 CAN CBG NXZ CONECT CBG 3 CAO CBE CBF CONECT CBJ 4 CAW NAX CBB HBJ CONECT NXZ 3 CAP CBF HXZ CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT H 1 N CONECT HBI 1 CBI CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAC 1 OAC CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HXZ 1 NXZ CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HBJ 1 CBJ CONECT HAX 1 NAX END HET X95 70 HETNAM X95 (S)-1-N2-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL-L-TRYPTOPHA HETNAM 2 X95 N FORMUL X95 C27 H34 N4 O5 RESIDUE X96 38 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C7 HN2 HN2A CONECT O2 1 N1 CONECT C3 3 C2 C4 C7 CONECT N3 3 C4 C8 HN3 CONECT O3 1 C7 CONECT C4 3 C3 N3 C5 CONECT N4 3 C15 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N2 C3 O3 CONECT C8 4 N3 C9 H8 H8A CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 N4 C12 H15 H15A CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 END HET X96 38 HETNAM X96 2-{[4-(aminomethyl)benzyl]amino}-5-nitrobenzamide FORMUL X96 C15 H16 N4 O3 RESIDUE X97 68 CONECT C 3 O C1 N CONECT O 1 C CONECT C1 4 C C2 H1 H1A CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 C8 CONECT C5 3 N4 N6 O9 CONECT N6 3 C5 C7 HN6 CONECT C7 4 N6 C8 C11 C17 CONECT C8 3 N4 C7 O10 CONECT O9 1 C5 CONECT O10 1 C8 CONECT C11 3 C7 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C7 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N 3 C CA CD CONECT CA 4 N C4 CB HA CONECT C4 3 CA O1 N1 CONECT O1 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT N1 3 C4 CD1 CA1 CONECT CD1 4 N1 CG1 HD HDA CONECT CA1 4 N1 CB1 HA1 HAA CONECT CB1 4 CA1 CG1 HB HBA CONECT CG1 4 CD1 CB1 HG HGA CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN6 1 N6 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HD 1 CD1 CONECT HDA 1 CD1 CONECT HA1 1 CA1 CONECT HAA 1 CA1 CONECT HB 1 CB1 CONECT HBA 1 CB1 CONECT HG 1 CG1 CONECT HGA 1 CG1 END HET X97 68 HETNAM X97 3-{4-oxo-4-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin- HETNAM 2 X97 1-yl]butyl}-5,5-diphenylimidazolidine-2,4-dione FORMUL X97 C28 H32 N4 O4 RESIDUE X98 61 CONECT C 3 O C1 N CONECT O 1 C CONECT C1 4 C C2 H1 H1A CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 C12 CONECT C4 3 N3 C5 O13 CONECT C5 3 C4 N6 C14 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N3 C7 C11 CONECT O13 1 C4 CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N 3 C CA CD CONECT CA 4 N C3 CB HA CONECT C3 3 CA O1 N1 CONECT O1 1 C3 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT N1 3 C3 CD1 CA1 CONECT CD1 4 N1 CG1 HD HDA CONECT CA1 4 N1 CB1 HA1 HAA CONECT CB1 4 CA1 CG1 HB HBA CONECT CG1 4 CD1 CB1 HG HGA CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HD 1 CD1 CONECT HDA 1 CD1 CONECT HA1 1 CA1 CONECT HAA 1 CA1 CONECT HB 1 CB1 CONECT HBA 1 CB1 CONECT HG 1 CG1 CONECT HGA 1 CG1 END HET X98 61 HETNAM X98 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin- HETNAM 2 X98 1-yl]propyl}-3-phenylquinoxalin-2(1H)-one FORMUL X98 C26 H28 N4 O3 RESIDUE X99 50 CONECT C 3 O C1 N CONECT O 1 C CONECT C1 4 C C2 H1 H1A CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 C5 CONECT C4 3 N3 O6 C8 CONECT C5 3 N3 O7 C13 CONECT O6 1 C4 CONECT O7 1 C5 CONECT C8 3 C4 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C5 C8 C12 CONECT N 3 C CD CA CONECT CD 4 N CG HD HDA CONECT CA 4 N CB C3 HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CD CB F1 F2 CONECT C3 3 CA O1 N1 CONECT O1 1 C3 CONECT F1 1 CG CONECT F2 1 CG CONECT N1 3 C3 CD1 CA1 CONECT CD1 4 N1 CG1 HD1 HDA1 CONECT CA1 4 N1 CB1 HA1 HAA CONECT CB1 4 CA1 CG1 HB1 HBA1 CONECT CG1 4 CD1 CB1 HG HGA CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HD 1 CD CONECT HDA 1 CD CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HDA1 1 CD1 CONECT HA1 1 CA1 CONECT HAA 1 CA1 CONECT HB1 1 CB1 CONECT HBA1 1 CB1 CONECT HG 1 CG1 CONECT HGA 1 CG1 END HET X99 50 HETNAM X99 2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrr HETNAM 2 X99 olidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione FORMUL X99 C20 H21 F2 N3 O4 RESIDUE X9F 43 CONECT C7 3 N2 N6 N1 CONECT N2 2 C7 C8 CONECT C8 3 N2 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N3 N6 CONECT N3 3 C10 C11 H3 CONECT C11 3 N3 C12 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N4 C17 CONECT N4 3 C15 N5 H4 CONECT N5 2 N4 C16 CONECT C16 3 N5 C17 H16 CONECT C17 3 C11 C15 C16 CONECT N6 2 C7 C10 CONECT C1 4 S1 H11C H12C H13C CONECT S1 4 C1 O1 O2 C2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C2 3 S1 C3 C18 CONECT C3 3 C2 C4 HA CONECT C4 3 C3 C5 HB CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 C18 CONECT N1 3 C7 C6 H1 CONECT C18 3 C2 C6 H18 CONECT H1 1 N1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H3 1 N3 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H4 1 N4 CONECT H16 1 C16 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT HA 1 C3 CONECT H18 1 C18 CONECT HB 1 C4 CONECT H5 1 C5 END HET X9F 43 HETNAM X9F N^4^-1H-INDAZOL-4-YL-N^2^-[3-(METHYLSULFONYL)PHENYL]PYR HETNAM 2 X9F IMIDINE-2,4-DIAMINE FORMUL X9F C18 H16 N6 O2 S1 RESIDUE X9I 36 CONECT C1 3 N1 C2 C6 CONECT N1 3 C1 O1 O2 CONECT O1 1 N1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C7 H1N2 H2N2 CONECT O2 1 N1 CONECT C3 3 C2 C4 C7 CONECT N3 3 C4 C8 HN3 CONECT O3 1 C7 CONECT C4 3 C3 N3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N2 C3 O3 CONECT C8 4 N3 C9 H18 H28 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 C12 O16 O17 CONECT O16 2 C15 H131 CONECT O17 1 C15 CONECT H2 1 C2 CONECT H1N2 1 N2 CONECT H2N2 1 N2 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H131 1 O16 END HET X9I 36 HETNAM X9I 4-{[(2-carbamoyl-4-nitrophenyl)amino]methyl}benzoic aci HETNAM 2 X9I d FORMUL X9I C15 H13 N3 O5 RESIDUE X9Q 37 CONECT CD1 3 CE1 CG2 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG2 HD2 CONECT CG2 3 CD1 CD2 CB2 CONECT CB2 4 CG2 CA2 HB21 HB22 CONECT CA2 3 CB2 C2 N2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N2 2 CA2 C1 CONECT C1 4 N2 CA1 N3 H1 CONECT CA1 4 C1 CB1 N1 HA1 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT N1 3 CA1 HN11 HN12 CONECT N3 3 C2 C1 CA3 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 O3 OXT CONECT O3 1 C3 CONECT OXT 2 C3 HXT CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H1 1 C1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HXT 1 OXT END HET X9Q 37 HETSYN X9Q CHROMOPHORE (ALA, PHE, GLY) HETNAM X9Q {(2S)-2-[(1S)-1-AMINOETHYL]-4-BENZYL-5-OXO-2,5-DIHYDRO- HETNAM 2 X9Q 1H-IMIDAZOL-1-YL}ACETIC ACID FORMUL X9Q C14 H17 N3 O3 RESIDUE X9X 26 CONECT OAA 2 CAG H1 CONECT CAG 4 OAA CAI H2 H3 CONECT CAI 4 CAG OAC CAK H4 CONECT OAC 2 CAI H5 CONECT CAK 4 CAI OAE CAL H6 CONECT OAE 2 CAK H7 CONECT CAL 4 CAK OAF CAJ H8 CONECT OAF 2 CAL H9 CONECT CAJ 4 CAL OAD CAH H10 CONECT OAD 2 CAJ H11 CONECT CAH 4 CAJ OAB H12 H13 CONECT OAB 2 CAH H14 CONECT H1 1 OAA CONECT H2 1 CAG CONECT H3 1 CAG CONECT H4 1 CAI CONECT H5 1 OAC CONECT H6 1 CAK CONECT H7 1 OAE CONECT H8 1 CAL CONECT H9 1 OAF CONECT H10 1 CAJ CONECT H11 1 OAD CONECT H12 1 CAH CONECT H13 1 CAH CONECT H14 1 OAB END HET X9X 26 HETNAM X9X D-allitol FORMUL X9X C6 H14 O6 RESIDUE XA0 33 CONECT N01 3 C06 C11 HN01 CONECT N02 3 C10 H102 H202 CONECT N03 3 C09 O19 O20 CONECT C04 3 C05 C09 H04 CONECT C05 3 C04 C06 C10 CONECT C06 3 N01 C05 C07 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 CL21 CONECT C09 3 N03 C04 C08 CONECT C10 3 N02 C05 O18 CONECT C11 4 N01 C12 H111 H211 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 F23 CONECT C15 3 C14 C16 F24 CONECT C16 3 C15 C17 F22 CONECT C17 3 C12 C16 H17 CONECT O18 1 C10 CONECT O19 1 N03 CONECT O20 1 N03 CONECT CL21 1 C08 CONECT F22 1 C16 CONECT F23 1 C14 CONECT F24 1 C15 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 END HET XA0 33 HETNAM XA0 4-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzam HETNAM 2 XA0 ide FORMUL XA0 C14 H9 Cl1 F3 N3 O3 RESIDUE XA1 56 CONECT CL1 1 C23 CONECT C23 3 CL1 C22 C24 CONECT C22 3 C23 C21 H1 CONECT C21 3 C22 C20 H2 CONECT C24 3 C23 C25 H3 CONECT C25 3 C24 C20 H4 CONECT C20 3 C21 C25 C19 CONECT C19 4 C20 N16 H5 H6 CONECT N16 3 C19 C15 C17 CONECT C15 4 N16 C14 H8 H9 CONECT C14 4 C15 C13 H10 H11 CONECT C17 4 N16 C18 H12 H13 CONECT C18 4 C17 C13 H14 H15 CONECT C13 4 C14 C18 C4 H16 CONECT C4 4 C13 C1 N5 C6 CONECT C1 3 C4 O3 O2 CONECT O3 2 C1 H17 CONECT O2 1 C1 CONECT N5 3 C4 H18 H19 CONECT C6 4 C4 C7 H21 H22 CONECT C7 4 C6 C8 H23 H24 CONECT C8 4 C7 C9 H25 H26 CONECT C9 4 C8 B10 H27 H28 CONECT B10 4 C9 O27 O12 O11 CONECT O27 2 B10 H29 CONECT O12 2 B10 H30 CONECT O11 2 B10 H31 CONECT H1 1 C22 CONECT H2 1 C21 CONECT H3 1 C24 CONECT H4 1 C25 CONECT H5 1 C19 CONECT H6 1 C19 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C13 CONECT H17 1 O3 CONECT H18 1 N5 CONECT H19 1 N5 CONECT H21 1 C6 CONECT H22 1 C6 CONECT H23 1 C7 CONECT H24 1 C7 CONECT H25 1 C8 CONECT H26 1 C8 CONECT H27 1 C9 CONECT H28 1 C9 CONECT H29 1 O27 CONECT H30 1 O12 CONECT H31 1 O11 END HET XA1 56 HETNAM XA1 {(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin- HETNAM 2 XA1 4-yl]pentyl}(trihydroxy)borate(1-) FORMUL XA1 C18 H29 B1 Cl1 N2 O5 1- RESIDUE XA2 56 CONECT O01 2 B02 H1 CONECT B02 4 O01 O03 O04 C05 CONECT O03 2 B02 H2 CONECT O04 2 B02 H3 CONECT C05 4 B02 C06 H4 H5 CONECT C06 4 C05 C07 H6 H7 CONECT C07 4 C06 C08 H8 H9 CONECT C08 4 C07 C09 H10 H11 CONECT C09 4 C08 N10 C11 C26 CONECT N10 3 C09 H12 H13 CONECT C11 4 C09 C12 C25 H15 CONECT C12 4 C11 C13 H16 H17 CONECT C13 4 C12 N14 H18 H19 CONECT N14 3 C13 C15 C24 CONECT C15 4 N14 C16 H21 H22 CONECT C16 3 C15 C17 C23 CONECT C17 3 C16 C18 H23 CONECT C18 3 C17 C19 H24 CONECT C19 3 C18 CL1 C21 CONECT CL1 1 C19 CONECT C21 3 C19 CL2 C23 CONECT CL2 1 C21 CONECT C23 3 C16 C21 H25 CONECT C24 4 N14 C25 H26 H27 CONECT C25 4 C11 C24 H28 H29 CONECT C26 3 C09 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 H30 CONECT H1 1 O01 CONECT H2 1 O03 CONECT H3 1 O04 CONECT H4 1 C05 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C06 CONECT H8 1 C07 CONECT H9 1 C07 CONECT H10 1 C08 CONECT H11 1 C08 CONECT H12 1 N10 CONECT H13 1 N10 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 O28 END HET XA2 56 HETNAM XA2 (R)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin HETNAM 2 XA2 -4-yl)hexanoic acid FORMUL XA2 C18 H28 B1 Cl2 N2 O5 1- RESIDUE XA7 77 CONECT CAS 4 CAR HAS1 HAS2 HAS3 CONECT CAR 4 CAS CAQ HAR1 HAR2 CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAO HAP1 HAP2 CONECT CAO 4 CAP CAN HAO1 HAO2 CONECT CAN 4 CAO NAM HAN1 HAN2 CONECT NAM 4 CAN CAT CAL CAF CONECT CAT 4 NAM CAU HAT1 HAT2 CONECT CAU 4 CAT CAV HAU1 HAU2 CONECT CAV 4 CAU CAW HAV1 HAV2 CONECT CAW 4 CAV CAX HAW1 HAW2 CONECT CAX 4 CAW CAY HAX1 HAX2 CONECT CAY 4 CAX HAY1 HAY2 HAY3 CONECT CAL 4 NAM CAK HAL1 HAL2 CONECT CAK 4 CAL CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAI HAJ1 HAJ2 CONECT CAI 4 CAJ CAH HAI1 HAI2 CONECT CAH 4 CAI CAG HAH1 HAH2 CONECT CAG 4 CAH HAG1 HAG2 HAG3 CONECT CAF 4 NAM CAA HAF1 HAF2 CONECT CAA 4 CAF CAB HAA1 HAA2 CONECT CAB 4 CAA CAC HAB1 HAB2 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 4 CAC CAE HAD1 HAD2 CONECT CAE 4 CAD HAE1 HAE2 HAE3 CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE END HET XA7 77 HETNAM XA7 TETRAHEXYL AMMONNIUM FORMUL XA7 C24 H52 N1 1+ RESIDUE XAA 20 CONECT C5 3 N1 C4 HC5 CONECT N1 2 C5 C2 CONECT C4 3 C5 S3 HC4 CONECT C2 3 N1 S3 C6 CONECT S3 2 C4 C2 CONECT C6 4 C2 N7 C8 HC6 CONECT N7 3 C6 HN71 HN72 CONECT C8 4 C6 C9 O10 HC8 CONECT C9 4 C8 HC1 HC2 HC3 CONECT O10 2 C8 H10 CONECT HC5 1 C5 CONECT HC4 1 C4 CONECT HC6 1 C6 CONECT HN71 1 N7 CONECT HN72 1 N7 CONECT HC8 1 C8 CONECT HC1 1 C9 CONECT HC2 1 C9 CONECT HC3 1 C9 CONECT H10 1 O10 END HET XAA 20 HETNAM XAA (1S,2S)-1-AMINO-1-(1,3-THIAZOL-2-YL)PROPAN-2-OL FORMUL XAA C6 H10 N2 O1 S1 RESIDUE XAC 59 CONECT C1 3 O1 N2 C5 CONECT N1 3 C2 C4 C8 CONECT O1 1 C1 CONECT C2 3 N1 N2 O2 CONECT N2 3 C1 C2 C6 CONECT O2 1 C2 CONECT C3 3 N3 N4 C15 CONECT N3 2 C3 C4 CONECT O3 2 C12 C18 CONECT C4 3 N1 N3 C5 CONECT N4 3 C3 C5 HN4 CONECT O4 1 C19 CONECT C5 3 C1 C4 N4 CONECT N5 3 C19 C20 HN5 CONECT C6 4 N2 C7 H6 H6A CONECT N6 3 C21 HN6 HN6A CONECT C7 4 C6 C11 H7 H7A CONECT C8 4 N1 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C7 H11 H11A H11B CONECT C12 3 O3 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C3 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 O3 C19 H18 H18A CONECT C19 3 O4 N5 C18 CONECT C20 4 N5 C21 H20 H20A CONECT C21 4 N6 C20 H21 H21A CONECT HN4 1 N4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 END HET XAC 59 HETNAM XAC N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-t HETNAM 2 XAC etrahydro-1H-purin-8-yl)phenoxy]acetamide FORMUL XAC C21 H28 N6 O4 RESIDUE XAD 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O6' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O6' 2 P C6' CONECT C6' 4 O6' C5' H6'1 H6'2 CONECT C5' 4 C6' C4' O5' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4T' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' O5' N9 H1' CONECT O5' 2 C5' C1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H4T' 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET XAD 39 HETSYN XAD 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL ADENINE HETNAM XAD 9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOS HETNAM 2 XAD YL)-9H-PURIN-6-AMINE FORMUL XAD C11 H16 N5 O6 P1 RESIDUE XAE 42 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P HO1P CONECT OP2 1 P CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT O5' 2 P C5' CONECT N9 3 C1' C8 C10 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C11 CONECT C5 3 C4 C6 CP CONECT C4 3 C5 N3 CD CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT C10 3 N9 C11 CD CONECT C11 3 N7 C10 CP CONECT CP 3 C5 C11 HP CONECT CD 3 C4 C10 HD CONECT O3' 2 C3' HO3' CONECT OP3 2 P HO3P CONECT HO1P 1 OP1 CONECT HO3P 1 OP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HP 1 CP CONECT HD 1 CD CONECT HO3' 1 O3' END HET XAE 42 HETNAM XAE 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 XAE -3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE FORMUL XAE C14 H16 N5 O6 P1 RESIDUE XAH 60 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 N7 C8 H6 CONECT N7 3 C6 HN7 HN7A CONECT C8 3 C6 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 O11 HN10 CONECT O11 2 N10 P12 CONECT P12 4 O11 O13 O14 O15 CONECT O13 2 P12 HO13 CONECT O14 1 P12 CONECT O15 2 P12 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 C23 CONECT C19 4 C17 O20 C21 H19 CONECT O20 2 C19 HO20 CONECT C21 4 C19 O22 C23 H21 CONECT O22 2 C21 HO22 CONECT C23 4 O18 C21 N24 H23 CONECT N24 3 C23 C25 C28 CONECT C25 3 N24 N26 H25 CONECT N26 2 C25 C27 CONECT C27 3 N26 C28 C32 CONECT C28 3 N24 C27 N29 CONECT N29 2 C28 C30 CONECT C30 3 N29 N31 H30 CONECT N31 2 C30 C32 CONECT C32 3 C27 N31 N33 CONECT N33 3 C32 HN33 HN3A CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN10 1 N10 CONECT HO13 1 O13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT HO22 1 O22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H30 1 C30 CONECT HN33 1 N33 CONECT HN3A 1 N33 END HET XAH 60 HETNAM XAH 5'-O-{(R)-hydroxy[(L-lysylamino)oxy]phosphoryl}adenosin HETNAM 2 XAH e FORMUL XAH C16 H27 N8 O8 P1 RESIDUE XAL 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 3 C4' C7' H6' CONECT C7' 3 C6' C1' H7' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C7' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 N7 C6 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT HOP3 1 OP3 END HET XAL 39 HETNAM XAL [(1S,4R,6R)-6-HYDROXY-4-(ADENIN-9-YL)CYCLOHEX-2-EN-1-YL HETNAM 2 XAL ]METHYL DIHYDROGEN PHOSPHATE FORMUL XAL C12 H16 N5 O5 P1 RESIDUE XAM 124 CONECT C4 4 C5 C3 O4 H1 CONECT C5 4 C4 C6 O5 H2 CONECT C6 4 C5 H3 H4 H5 CONECT C3 4 C4 C2 O3 H6 CONECT CLW 1 CAS CONECT CAS 3 CLW CAT CAR CONECT CAT 3 CAS CLX CAU CONECT CLX 1 CAT CONECT CAU 3 CAT CAY NAV CONECT CAY 4 CAU H7 H8 H9 CONECT NAV 3 CAU CAR H10 CONECT CAR 3 CAS NAV CAP CONECT CAP 3 CAR OAQ NAO CONECT OAQ 1 CAP CONECT NAO 3 CAP CAM H11 CONECT CAM 4 NAO CAN CCE H12 CONECT CAN 4 CAM H13 H14 H15 CONECT CCE 4 CAM CCF OCK CCD CONECT CCF 4 CCE CCG H16 H17 CONECT OCK 2 CCE H18 CONECT CCD 4 CCE OCJ CCC H19 CONECT OCJ 2 CCD H20 CONECT CCC 4 CCD CCI OCH H21 CONECT CCI 4 CCC H22 H23 H24 CONECT OCH 2 CCC CCG CONECT CCG 4 CCF OCH OAL H25 CONECT OAL 2 CCG CAC CONECT CAC 4 OAL CAB CAD H26 CONECT CAB 4 CAC CAA H27 H28 CONECT CAA 4 CAB CAF H29 H30 CONECT CAF 3 CAA CAK CAE CONECT CAK 3 CAF H32 H31 CONECT CAE 4 CAF CAD CAJ H35 CONECT CAD 4 CAC CAE CAG H36 CONECT CAG 3 CAD CAH H37 CONECT CAH 3 CAG CAI H38 CONECT CAI 4 CAH CBC CAJ H39 CONECT CBC 4 CAI H40 H41 H42 CONECT CAJ 4 CAE CAI CAZ H43 CONECT CAZ 3 CAJ OBB CBA CONECT OBB 1 CAZ CONECT CBA 3 CAZ CBD CBG CONECT CBD 3 CBA OBH NBE CONECT OBH 1 CBD CONECT CBG 3 CBA OBI CBF CONECT OBI 2 CBG H44 CONECT CBF 4 CBG CBJ NBE H45 CONECT CBJ 4 CBF CBL CBK H46 CONECT CBL 4 CBJ H47 H48 H49 CONECT CBK 4 CBJ H50 H51 H52 CONECT NBE 3 CBD CBF C1 CONECT C1 4 NBE C2 O5 H53 CONECT C2 4 C3 C1 O2 H54 CONECT O2 2 C2 CCL CONECT CCL 4 O2 H55 H56 H57 CONECT O5 2 C5 C1 CONECT O4 2 C4 CBZ CONECT CBZ 3 O4 OCB NCA CONECT OCB 1 CBZ CONECT NCA 3 CBZ H58 H59 CONECT O3 2 C3 CBW CONECT CBW 3 O3 OBY CBX CONECT OBY 1 CBW CONECT CBX 4 CBW H60 H61 H62 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C3 CONECT H7 1 CAY CONECT H8 1 CAY CONECT H9 1 CAY CONECT H10 1 NAV CONECT H11 1 NAO CONECT H12 1 CAM CONECT H13 1 CAN CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CCF CONECT H17 1 CCF CONECT H18 1 OCK CONECT H19 1 CCD CONECT H20 1 OCJ CONECT H21 1 CCC CONECT H22 1 CCI CONECT H23 1 CCI CONECT H24 1 CCI CONECT H25 1 CCG CONECT H26 1 CAC CONECT H27 1 CAB CONECT H28 1 CAB CONECT H29 1 CAA CONECT H30 1 CAA CONECT H32 1 CAK CONECT H35 1 CAE CONECT H36 1 CAD CONECT H37 1 CAG CONECT H38 1 CAH CONECT H39 1 CAI CONECT H40 1 CBC CONECT H41 1 CBC CONECT H42 1 CBC CONECT H43 1 CAJ CONECT H44 1 OBI CONECT H45 1 CBF CONECT H46 1 CBJ CONECT H47 1 CBL CONECT H48 1 CBL CONECT H49 1 CBL CONECT H50 1 CBK CONECT H51 1 CBK CONECT H52 1 CBK CONECT H53 1 C1 CONECT H54 1 C2 CONECT H55 1 CCL CONECT H56 1 CCL CONECT H57 1 CCL CONECT H58 1 NCA CONECT H59 1 NCA CONECT H60 1 CBX CONECT H61 1 CBX CONECT H62 1 CBX CONECT H31 1 CAK END HET XAM 124 HETSYN XAM Amycolamicin HETNAM XAM (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl HETNAM 2 XAM -6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2- HETNAM 3 XAM oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl HETNAM 4 XAM }-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronap HETNAM 5 XAM hthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5- HETNAM 6 XAM methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo HETNAM 7 XAM -hexopyranoside FORMUL XAM C44 H60 Cl2 N4 O14 RESIDUE XAN 15 CONECT N9 3 C4 C8 HN9 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT HN9 1 N9 CONECT HN3 1 N3 CONECT HN1 1 N1 CONECT H8 1 C8 END HET XAN 15 HETNAM XAN XANTHINE FORMUL XAN C5 H4 N4 O2 RESIDUE XAO 46 CONECT C1 4 N C2 C7' H1 CONECT N 3 C1 HN1 HN2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C7' 4 C1 C1' H7'1 H7'2 CONECT C1' 4 C7' C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C5' 4 C6' C4' H5'1 H5'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT H1 1 C1 CONECT HN1 1 N CONECT HN2 1 N CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET XAO 46 HETNAM XAO CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE FORMUL XAO C14 H29 N1 O2 RESIDUE XAP 16 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O1 H31 H32 CONECT O1 2 C3 N2 CONECT N2 3 O1 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET XAP 16 HETNAM XAP 3-AMINOOXY-1-AMINOPROPANE FORMUL XAP C3 H10 N2 O1 RESIDUE XAR 39 CONECT O3P 2 P HOP3 CONECT O1P 1 P CONECT P 4 O3P O1P O2P O5' CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' C6' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3T CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' C7' N9 H1' CONECT C7' 3 C1' C6' H7' CONECT C6' 3 C4' C7' H6' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 H2 CONECT HOP3 1 O3P CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3T 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H7' 1 C7' CONECT H6' 1 C6' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET XAR 39 HETNAM XAR [(1R,4S,6S)-4-(6-AMINO-9H-PURIN-9-YL)-6-HYDROXYCYCLOHEX HETNAM 2 XAR -2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL XAR C12 H16 N5 O5 P1 RESIDUE XAT 100 CONECT C1 4 C2 C6 C16 C17 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 C18 O4 CONECT C6 4 C1 C5 C7 O4 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C35 H15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT O3 2 C3 HO3 CONECT O4 2 C5 C6 CONECT C21 4 C22 C26 C36 C37 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 O23 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C38 O24 CONECT C26 4 C21 C25 C27 O24 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C39 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 C40 CONECT C34 3 C33 C35 H34 CONECT C35 3 C15 C34 H35 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C38 4 C25 H381 H382 H383 CONECT C39 4 C29 H391 H392 H393 CONECT C40 4 C33 H401 H402 H403 CONECT O23 2 C23 H1 CONECT O24 2 C25 C26 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT HO3 1 O3 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H1 1 O23 END HET XAT 100 HETSYN XAT VIOLAXANTHIN HETNAM XAT (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TET HETNAM 2 XAT RAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL FORMUL XAT C40 H56 O4 RESIDUE XAV 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 CAP CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAJ CONECT C5 3 C4 C6 CAK CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 HO6 CONECT FAB 1 CAU CONECT FAC 1 CAU CONECT FAD 1 CAU CONECT CAE 3 CAG CAP HAE CONECT CAF 3 CAH CAP HAF CONECT CAG 3 CAE CAQ HAG CONECT CAH 3 CAF CAQ HAH CONECT CAI 4 CAJ SAN HAI HAIA CONECT CAJ 4 C4 CAI HAJ HAJA CONECT CAK 4 C5 SAN HAK HAKA CONECT SAN 2 CAI CAK CONECT CAP 3 C2 CAE CAF CONECT CAQ 3 CAG CAH CAU CONECT CAU 4 FAB FAC FAD CAQ CONECT HO6 1 O6 CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET XAV 32 HETNAM XAV 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano HETNAM 2 XAV [4,3-d]pyrimidin-4-ol FORMUL XAV C14 H11 F3 N2 O1 S1 RESIDUE XAX 41 CONECT P 4 O1P O2P O3P O4' CONECT N1 2 C2 C10 CONECT O1 1 MO CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT O2 2 MO HO2 CONECT N3 3 C2 C4 HN3 CONECT S3 1 MO CONECT C4 3 N3 O4 C9 CONECT O4 1 C4 CONECT N5 3 C6 C9 HN5 CONECT C6 4 N5 C7 C1' H6 CONECT C7 4 C6 N8 O3' H7 CONECT N8 3 C7 C10 HN8 CONECT C9 3 C4 N5 C10 CONECT C1' 3 C6 S1' C2' CONECT S1' 2 MO C1' CONECT C10 3 N1 N8 C9 CONECT O1P 2 P HO1P CONECT C2' 3 C1' S2' C3' CONECT S2' 2 MO C2' CONECT O2P 1 P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C7 C3' CONECT O3P 2 P HO3P CONECT C4' 4 C3' O4' H4' H4'A CONECT O4' 2 P C4' CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO2 1 O2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN8 1 N8 CONECT HO1P 1 O1P CONECT H3' 1 C3' CONECT HO3P 1 O3P CONECT H4' 1 C4' CONECT H4'A 1 C4' END HET XAX 41 HETNAM XAX {[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3, HETNAM 2 XAX 5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]me HETNAM 3 XAX thyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)mo HETNAM 4 XAX lybdenum FORMUL XAX C10 H13 Mo1 N5 O8 P1 S3 RESIDUE XAZ 22 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 N12 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N6 CONECT C5 4 C4 H51C H52C H53C CONECT N6 3 C4 N7 C11 CONECT N7 2 N6 C8 CONECT C8 3 N7 N9 C10 CONECT N9 3 C8 H91N H92N CONECT C10 3 C8 C11 H10 CONECT C11 3 N6 C10 N12 CONECT N12 2 C2 C11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H91N 1 N9 CONECT H92N 1 N9 CONECT H10 1 C10 END HET XAZ 22 HETNAM XAZ 5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine FORMUL XAZ C8 H10 N4 RESIDUE XBB 17 CONECT C2 3 N1 C3 HC2 CONECT N1 2 C2 C6 CONECT C3 4 C2 C4 HC31 HC32 CONECT C6 4 N1 C5 HC61 HC62 CONECT C5 4 C6 C4 N7 HC5 CONECT C4 4 C3 C5 HC41 HC42 CONECT N7 3 C5 HN71 HN72 CONECT HC2 1 C2 CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC5 1 C5 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HN71 1 N7 CONECT HN72 1 N7 END HET XBB 17 HETNAM XBB (3S)-2,3,4,5-TETRAHYDROPYRIDIN-3-AMINE FORMUL XBB C5 H10 N2 RESIDUE XBG 24 CONECT NBB 3 CAZ CBA HBB CONECT CAZ 4 NBB CAT CAQ HAZ CONECT CAT 3 CAZ OAC OAF CONECT OAC 1 CAT CONECT CAN 4 CAY CAL HAN1 HAN2 CONECT OAF 2 CAT HAF CONECT CAQ 4 CAZ CAY HAQ1 HAQ2 CONECT CAY 4 CAN CAQ CBA HAY CONECT CBA 4 NBB CAY CAO HBA CONECT CAL 4 CAN CAO HAL1 HAL2 CONECT CAO 4 CBA CAL HAO1 HAO2 CONECT HBB 1 NBB CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAY 1 CAY CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAF 1 OAF END HET XBG 24 HETNAM XBG (2S,3AS,6AS)-OCTAHYDROCYCLOPENTA[B]PYRROLE-2-CARBOXYLIC HETNAM 2 XBG -ACID FORMUL XBG C8 H13 N1 O2 RESIDUE XBJ 59 CONECT C01 3 C02 C10 H01 CONECT C02 3 C01 C03 O31 CONECT C03 3 C02 C04 O29 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 N06 C10 CONECT N06 2 C05 C07 CONECT C07 3 N06 N08 C21 CONECT N08 2 C07 C09 CONECT C09 3 N08 C10 N11 CONECT C10 3 C01 C05 C09 CONECT N11 3 C09 C12 H11 CONECT C12 4 N11 C13 C16 H12 CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 H15 CONECT C16 4 C12 N15 H161 H162 CONECT C17 4 C13 C18 C19 O20 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C17 H191 H192 H193 CONECT O20 2 C17 H20 CONECT C21 3 C07 C22 C26 CONECT C22 3 C21 C23 O28 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 F27 CONECT C26 3 C21 C25 H26 CONECT F27 1 C25 CONECT O28 2 C22 H28 CONECT O29 2 C03 C30 CONECT C30 4 O29 H301 H302 H303 CONECT O31 2 C02 C32 CONECT C32 4 O31 H321 H322 H323 CONECT H01 1 C01 CONECT H04 1 C04 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 O20 CONECT H26 1 C26 CONECT H23 1 C23 CONECT H28 1 O28 CONECT H24 1 C24 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET XBJ 59 HETNAM XBJ 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRR HETNAM 2 XBJ OLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL FORMUL XBJ C23 H27 F1 N4 O4 RESIDUE XBK 93 CONECT N 3 C9 HN HNA CONECT C1 4 O1 C2 C33 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 C4 H2 CONECT O2 2 C3 HO2 CONECT C3 3 C2 O2 O3 CONECT O3 1 C3 CONECT C4 4 C2 C5 O12 H4 CONECT O4 2 C6 C7 CONECT C5 4 C4 C6 H5 H5A CONECT O5 2 C8 HO5 CONECT C6 4 O4 C5 C13 H6 CONECT O6 2 C10 HO6 CONECT C7 4 O4 O7 C8 H7 CONECT O7 2 C7 C11 CONECT C8 4 O5 C7 C9 H8 CONECT O8 2 C22 C24 CONECT C9 4 N C8 C10 H9 CONECT O9 1 C24 CONECT C10 4 O6 C9 C11 H10 CONECT O10 2 C30 HO10 CONECT C11 4 O7 C10 C12 H11 CONECT O11 2 C32 HO11 CONECT C12 4 C11 H12 H12A H12B CONECT O12 2 C4 C32 CONECT C13 3 C6 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 O8 C21 C23 H22 CONECT C23 4 C22 H23 H23A H23B CONECT C24 3 O8 O9 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 O10 C29 C31 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 O11 O12 C31 C33 CONECT C33 4 C1 C32 H33 H33A CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HO2 1 O2 CONECT HO11 1 O11 END HET XBK 93 HETNAM XBK 4,5-DE-EPOXYPIMARICIN FORMUL XBK C33 H47 N1 O12 RESIDUE XBL 41 CONECT C 4 C1 HC1 HC2 HC3 CONECT C1 3 C N2 N CONECT N2 3 C1 N3 C2 CONECT N3 2 N2 C3 CONECT C3 3 N3 C13 N4 CONECT C13 3 C3 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 C2 CONECT C2 3 N2 C14 N1 CONECT N1 2 C2 N CONECT N 2 C1 N1 CONECT N4 3 C3 C8 C4 CONECT C8 4 N4 C7 H81C H82C CONECT C7 3 C8 C9 C6 CONECT C9 3 C7 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C6 H12 CONECT C6 3 C7 C12 C5 CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 N4 C5 H41C H42C CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H51C 1 C5 CONECT H52C 1 C5 END HET XBL 41 HETNAM XBL 6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-[1,2,4]tri HETNAM 2 XBL azolo[3,4-a]phthalazine FORMUL XBL C19 H17 N5 RESIDUE XBO 31 CONECT O24 1 MO7 CONECT O5 4 MO7 MO1 MO5 MO4 CONECT O17 3 MO7 MO1 MO6 CONECT O19 2 MO7 MO5 CONECT O23 1 MO7 CONECT O1 2 MO1 MO5 CONECT O3 3 MO1 MO4 MO3 CONECT O18 2 MO6 MO2 CONECT O21 1 MO6 CONECT O6 1 MO2 CONECT O2 4 MO1 MO6 MO2 MO3 CONECT O22 1 MO6 CONECT O4 2 MO1 MO2 CONECT O15 1 MO5 CONECT O16 1 MO5 CONECT O12 2 MO5 MO4 CONECT O9 2 MO4 MO3 CONECT O13 1 MO4 CONECT O14 1 MO4 CONECT O10 1 MO3 CONECT O7 2 MO2 MO3 CONECT O8 1 MO2 CONECT O11 1 MO3 CONECT O20 2 MO7 MO6 END HET XBO 31 HETNAM XBO HEPTAMOLYBDATE FORMUL XBO Mo7 O24 6+ RESIDUE XBP 30 CONECT C1 4 C2 O1 H11 H12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 P1 CONECT O2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P2 CONECT P1 4 O1 O1P O2P O3P CONECT P2 4 O5 O4P O5P O6P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET XBP 30 HETNAM XBP XYLULOSE-1,5-BISPHOSPHATE FORMUL XBP C5 H12 O11 P2 RESIDUE XBT 22 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 4 N3 C5 H4 H12 CONECT C5 4 S1 C4 H5 H13 CONECT C6 4 C2 C7 C9 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C4 CONECT H13 1 C5 END HET XBT 22 HETSYN XBT 2-sec-butyl-4,5-dihydrothiazole HETNAM XBT 2-[(1R)-1-methylpropyl]-4,5-dihydro-1,3-thiazole FORMUL XBT C7 H13 N1 S1 RESIDUE XBV 57 CONECT C1 4 C2 C5 C6 H1 CONECT C2 4 C1 C3 C7 H2 CONECT C3 4 C2 N4 H31C H32C CONECT N4 3 C3 C5 C33 CONECT C5 4 C1 N4 H51C H52C CONECT C6 3 C1 O10 N11 CONECT C7 3 C2 N8 O9 CONECT N8 3 C7 C19 H8 CONECT O9 1 C7 CONECT O10 1 C6 CONECT N11 3 C6 C12 H11 CONECT C12 3 N11 N13 C17 CONECT N13 2 C12 C16 CONECT C14 3 C15 C16 CL1 CONECT C15 3 C14 C17 H15 CONECT C16 3 N13 C14 H16 CONECT C17 3 C12 C15 H17 CONECT CL1 1 C14 CONECT C19 3 N8 C20 C24 CONECT C20 3 C19 C23 H20 CONECT C21 3 C22 C23 N25 CONECT C22 3 C21 C24 H22 CONECT C23 3 C20 C21 H23 CONECT C24 3 C19 C22 F32 CONECT N25 3 C21 C26 C30 CONECT C26 3 N25 C29 H26 CONECT C27 3 C28 C29 H27 CONECT C28 3 C27 C30 H28 CONECT C29 3 C26 C27 H29 CONECT C30 3 N25 C28 O31 CONECT O31 1 C30 CONECT F32 1 C24 CONECT C33 4 N4 C34 H331 H332 CONECT C34 4 C33 F35 F36 H34 CONECT F35 1 C34 CONECT F36 1 C34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H11 1 N11 CONECT H8 1 N8 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 C34 END HET XBV 57 HETNAM XBV (3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DICARBOX HETNAM 2 XBV YLIC ACID 3-[(5-CHLORO-PYRIDIN-2-YL)-AMIDE]-4-{[2-FLUOR HETNAM 3 XBV O-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE} FORMUL XBV C24 H21 Cl1 F3 N5 O3 RESIDUE XC2 62 CONECT S6 2 C5 C6 CONECT C5 4 S6 C11 H5C1 H5C2 CONECT C11 4 C5 N10 C23 H11 CONECT N10 3 C11 C6 C10 CONECT C6 3 S6 N10 C7 CONECT C7 3 C6 C8 C22 CONECT C8 3 C7 C9 C24 CONECT C9 3 C8 C10 C26 CONECT C10 3 N10 C9 O25 CONECT O25 1 C10 CONECT C26 4 C9 N5 H261 H262 CONECT N5 3 C26 C1 C4 CONECT C1 4 N5 C2 H1C1 H1C2 CONECT C2 4 C1 O3 H2C1 H2C2 CONECT O3 2 C2 C34 CONECT C34 4 O3 C4 H341 H342 CONECT C4 4 N5 C34 H4C1 H4C2 CONECT C24 4 C8 C15 H241 H242 CONECT C15 3 C24 C20 C16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C21 C16 CONECT C21 3 C17 C27 H21 CONECT C27 3 C21 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C16 H29 CONECT C16 3 C15 C17 C29 CONECT C22 4 C7 C31 C30 H22 CONECT C31 4 C22 C30 H311 H312 CONECT C30 4 C22 C31 H301 H302 CONECT C23 3 C11 O33 O32 CONECT O33 2 C23 H33 CONECT O32 1 C23 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H11 1 C11 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H33 1 O33 END HET XC2 62 HETNAM XC2 (3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTH HETNAM 2 XC2 YLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRI HETNAM 3 XC2 DINE-3-CARBOXYLIC ACID FORMUL XC2 C27 H28 N2 O4 S1 RESIDUE XCA 72 CONECT O3 1 C27 CONECT C27 3 O3 O2 C25 CONECT O2 2 C27 H1 CONECT C25 4 C27 C26 C24 H2 CONECT C26 4 C25 H3 H4 H5 CONECT C24 4 C25 C23 H6 H7 CONECT C23 4 C24 C22 H8 H9 CONECT C22 4 C23 C20 H10 H11 CONECT C20 4 C22 C21 C17 H12 CONECT C21 4 C20 H13 H14 H15 CONECT C17 4 C20 C16 C13 H16 CONECT C16 4 C17 C15 H17 H18 CONECT C15 4 C16 C14 H19 H20 CONECT C14 4 C15 C8 C13 H21 CONECT C8 4 C14 C7 C9 H22 CONECT C7 4 C8 C6 H23 H24 CONECT C6 3 C7 C5 H25 CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H26 H27 H28 CONECT C12 4 C13 C11 H29 H30 CONECT C11 4 C12 C9 H31 H32 CONECT C9 4 C8 C11 C10 H33 CONECT C10 4 C9 C1 C19 C5 CONECT C1 4 C10 C2 H34 H35 CONECT C19 4 C10 H36 H37 H38 CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 C3 H39 CONECT C3 3 C4 O1 C2 CONECT O1 2 C3 H40 CONECT C2 4 C1 C3 H41 H42 CONECT H1 1 O2 CONECT H2 1 C25 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C26 CONECT H6 1 C24 CONECT H7 1 C24 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C17 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C14 CONECT H22 1 C8 CONECT H23 1 C7 CONECT H24 1 C7 CONECT H25 1 C6 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C18 CONECT H29 1 C12 CONECT H30 1 C12 CONECT H31 1 C11 CONECT H32 1 C11 CONECT H33 1 C9 CONECT H34 1 C1 CONECT H35 1 C1 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C19 CONECT H39 1 C4 CONECT H40 1 O1 CONECT H41 1 C2 CONECT H42 1 C2 END HET XCA 72 HETSYN XCA (25S)-cholestenoic acid HETNAM XCA (8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic HETNAM 2 XCA acid FORMUL XCA C27 H42 O3 RESIDUE XCC 9 CONECT FE1 3 S2 S4 S3 CONECT FE2 1 S3 CONECT FE3 3 S1 S2 S4 CONECT FE4 3 S1 S2 S3 CONECT S1 3 FE3 FE4 NI CONECT S2 3 FE1 FE3 FE4 CONECT S4 2 FE1 FE3 CONECT S3 3 FE1 FE2 FE4 CONECT NI 1 S1 END HET XCC 9 HETSYN XCC C CLUSTER HETNAM XCC FE(4)-NI(1)-S(4) CLUSTER FORMUL XCC Fe4 Ni1 S4 RESIDUE XCF 48 CONECT N4 3 C3 HN4 HN4A CONECT C3 3 N4 N5 N2 CONECT N5 2 C3 C6 CONECT N2 2 C3 C1 CONECT C1 3 N2 C8 H1 CONECT C8 3 C1 C6 C9 CONECT C6 3 N5 C8 N7 CONECT N7 3 C6 HN7 HN7A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 C9 C11 C21 CONECT C11 3 C10 C27 C12 CONECT C27 3 C11 C28 H27 CONECT C28 3 C27 C14 H28 CONECT C14 4 C28 C24 O13 H14 CONECT C24 4 C14 C25 C26 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C24 C25 H26 H26A CONECT O13 2 C14 C12 CONECT C12 3 C11 O13 C15 CONECT C15 3 C12 O16 C18 CONECT O16 2 C15 C17 CONECT C17 4 O16 H17 H17A H17B CONECT C18 3 C15 C21 O19 CONECT C21 3 C10 C18 H21 CONECT O19 2 C18 C20 CONECT C20 4 O19 H20 H20A H20B CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H1 1 C1 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET XCF 48 HETNAM XCF 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]me HETNAM 2 XCF thyl]pyrimidine-2,4-diamine FORMUL XCF C19 H22 N4 O3 RESIDUE XCG 22 CONECT CAE 3 CAM CAL HAE CONECT CAM 3 CAE CAC CAN CONECT CAC 3 CAM CAA HAC CONECT CAA 3 CAC CAB HAA CONECT CAB 3 CAA CAD HAB CONECT CAD 3 CAB CAN HAD CONECT CAN 3 CAM CAD OAJ CONECT OAJ 2 CAN CAL CONECT CAL 3 CAE OAJ CAK CONECT CAK 3 CAL NAH NAI CONECT NAH 3 CAK CAF HAH CONECT CAF 3 NAH CAG HAF CONECT CAG 3 CAF NAI HAG CONECT NAI 2 CAK CAG CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAH 1 NAH CONECT HAF 1 CAF CONECT HAG 1 CAG END HET XCG 22 HETNAM XCG 2-(2-BENZOFURANYL)-2-IMIDAZOLINE FORMUL XCG C11 H8 N2 O1 RESIDUE XCL 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 3 C4' C7' H6' CONECT C7' 3 C6' C1' H7' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C7' C2' N1 H1' CONECT C6 3 C5 N1 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C1' C6 C2 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HOP3 1 OP3 END HET XCL 37 HETNAM XCL [(1S,4R,6R)-6-HYDROXY-4-(CYTOSIN-9-YL)CYCLOHEX-2-EN-1-Y HETNAM 2 XCL L]METHYL DIHYDROGEN PHOSPHATE FORMUL XCL C11 H16 N3 O6 P1 RESIDUE XCN 15 CONECT C 3 O CA OXT CONECT N 3 CA HN HNX CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA SG HB HBA CONECT NC 1 CS CONECT SG 2 CB CS CONECT CS 2 NC SG CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNX 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HXT 1 OXT END HET XCN 15 HETNAM XCN S-cyano-L-cysteine FORMUL XCN C4 H6 N2 O2 S1 RESIDUE XCP 20 CONECT N 3 CB HN HNA CONECT CB 4 N CG CA HB CONECT CG 4 CB CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD CA HE HEA CONECT CA 4 CB CE C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HA 1 CA CONECT HNA 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET XCP 20 HETNAM XCP (1S,2S)-2-aminocyclopentanecarboxylic acid FORMUL XCP C6 H11 N1 O2 RESIDUE XCR 37 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN4 HN4A CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' C7' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' C5' C6' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 3 C4' C7' H6' CONECT C7' 3 C1' C6' H7' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 END HET XCR 37 HETNAM XCR [(1R,4S,6S)-4-(4-amino-2-oxopyrimidin-1(2H)-yl)-6-hydro HETNAM 2 XCR xycyclohex-2-en-1-yl]methyl dihydrogen phosphate FORMUL XCR C11 H16 N3 O6 P1 RESIDUE XCS 43 CONECT P 4 OP2 OP1 O5' OP3 CONECT OP2 1 P CONECT C6 3 C5 ND C8 CONECT C2 3 O2 N3 ND CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C6 C4 CP CONECT OP1 2 P HO1P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C8 C2' H1' CONECT ND 3 C6 C2 HND CONECT CP 3 C5 C7 HP CONECT CD 3 C8 C7 HD CONECT C8 3 C6 C1' CD CONECT C7 3 CP CD C7A CONECT C7A 4 C7 H7A1 H7A2 H7A3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HO3P CONECT HO3P 1 OP3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO1P 1 OP1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HND 1 ND CONECT HP 1 CP CONECT HD 1 CD CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET XCS 43 HETNAM XCS (1R)-1-(4-AMINO-6-METHYL-2-OXO-1,2-DIHYDROQUINAZOLIN-8- HETNAM 2 XCS YL)-1,4-ANHYDRO-2-DEOXY-5-O-PHOSPHONO-D-ERYTHRO-PENTITO HETNAM 3 XCS L FORMUL XCS C14 H18 N3 O7 P1 RESIDUE XCT 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O6' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O6' 2 P C6' CONECT C6' 4 O6' C5' H6'1 H6'2 CONECT C5' 4 C6' O5' C4' H5' CONECT O5' 2 C5' C1' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4T CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O5' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N3 N4 CONECT N3 2 C2 C4 CONECT N4 3 C4 HN41 HN42 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H4T 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET XCT 37 HETSYN XCT 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL CYTOSINE HETNAM XCT 4-AMINO-1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEX HETNAM 2 XCT OPYRANOSYL)PYRIMIDIN-2(1H)-ONE FORMUL XCT C10 H16 N3 O7 P1 RESIDUE XCX 66 CONECT N1V 2 CBB CBC CONECT N2E 3 CAT CAU CBB CONECT CAA 4 CAN HAA HAAA HAAB CONECT CAB 4 CBF HAB HABA HABB CONECT CAC 4 CBF HAC HACA HACB CONECT OAD 1 CAY CONECT OAE 2 CAY HOAE CONECT CAF 3 CAG CAL HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAJ CAZ HAH CONECT CAI 3 CAK CAZ HAI CONECT CAJ 3 CAH CBA HAJ CONECT CAK 3 CAI CBA HAK CONECT CAL 3 CAF CBC HAL CONECT CAM 3 CAG CBD HAM CONECT CAN 4 CAA CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAT HAR HARA CONECT CAS 4 CAU CAZ HAS HASA CONECT CAT 4 N2E CAR HAT HATA CONECT CAU 4 N2E CAS HAU HAUA CONECT OAW 2 CBA CBF CONECT OAX 2 CBB CBD CONECT CAY 3 OAD OAE CBF CONECT CAZ 3 CAH CAI CAS CONECT CBA 3 CAJ CAK OAW CONECT CBB 3 N1V N2E OAX CONECT CBC 3 N1V CAL CBD CONECT CBD 3 CAM OAX CBC CONECT CBF 4 CAB CAC OAW CAY CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU END HET XCX 66 HETNAM XCX 2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy HETNAM 2 XCX )-2-methylpropanoic acid FORMUL XCX C26 H34 N2 O4 RESIDUE XCY 52 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 CH HN4 CONECT C5 3 C6 C4 H5 CONECT NZ 3 CB HNZ1 HNZ2 CONECT CB 4 NZ CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH CONECT CH 4 N4 CZ HH1 HH2 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP1 1 P CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET XCY 52 HETNAM XCY {5-[4-{[4-(AMINOMETHYL)BENZYL]AMINO}-2-OXOPYRIMIDIN-1(2 HETNAM 2 XCY H)- YL]-3-HYDROXYTETRAHYDROFURAN-2-YL}METHYL DIHYDROGEN HETNAM 3 XCY PHOSPHATE FORMUL XCY C17 H23 N4 O7 P1 RESIDUE XD1 28 CONECT C 3 O CA HA CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HAA CONECT CB 4 CA NAH SAI HB CONECT CAA 4 CAN HAAA HAAB HAAC CONECT CAB 4 CAN HAB HABA HABB CONECT OAE 2 CAJ HOAE CONECT OAF 1 CAJ CONECT NAH 3 CB CAM HNAH CONECT SAI 2 CB CAN CONECT CAJ 3 OAE OAF CAM CONECT CAM 4 NAH CAJ CAN HAM CONECT CAN 4 CAA CAB SAI CAM CONECT HA 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HAA 1 CA CONECT HB 1 CB CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAE 1 OAE CONECT HNAH 1 NAH CONECT HAM 1 CAM END HET XD1 28 HETSYN XD1 6-aminopenicillian, bound form HETNAM XD1 (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-th HETNAM 2 XD1 iazolidine-4-carboxylic acid FORMUL XD1 C8 H14 N2 O3 S1 RESIDUE XD2 51 CONECT CAA 4 NBE H1 H2 H3 CONECT OAB 2 CAV H4 CONECT OAC 1 CAW CONECT OAD 1 CAL CONECT OAE 1 CAV CONECT OAF 2 CBB H6 CONECT CAG 3 CAH CAI H7 CONECT CAH 3 CAG CAJ H8 CONECT CAI 3 CAG CAK H9 CONECT CAJ 3 CAH CAZ H10 CONECT CAK 3 CAI CAZ H11 CONECT CAL 3 OAD CBC H12 CONECT CAM 4 SAT CAX H14 H15 CONECT CAN 4 SAU CAX H16 H17 CONECT NAO 2 NAP NAQ CONECT NAP 2 NAO CBA CONECT NAQ 2 NAO NBE CONECT NAR 3 CAW CBC H18 CONECT NAS 3 CAY CBD H5 CONECT SAT 2 CAM CBA CONECT SAU 2 CAN CBD CONECT CAV 3 OAB OAE CAY CONECT CAW 3 OAC NAR CBB CONECT CAX 3 CAM CAN CAY CONECT CAY 3 NAS CAV CAX CONECT CAZ 3 CAJ CAK CBB CONECT CBA 3 NAP SAT NBE CONECT CBB 4 OAF CAW CAZ H20 CONECT CBC 4 CAL NAR CBD H21 CONECT CBD 4 NAS SAU CBC H22 CONECT NBE 3 CAA NAQ CBA CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 OAB CONECT H6 1 OAF CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAK CONECT H12 1 CAL CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 NAR CONECT H20 1 CBB CONECT H21 1 CBC CONECT H22 1 CBD CONECT H5 1 NAS END HET XD2 51 HETSYN XD2 Cefamandole, bound form HETNAM XD2 (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2 HETNAM 2 XD2 -oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]meth HETNAM 3 XD2 yl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid FORMUL XD2 C18 H20 N6 O5 S2 RESIDUE XD6 44 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 O1 H171 H172 CONECT O1 2 C1 C17 CONECT O2 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT O5 1 C9 CONECT C21 3 C14 O22 H21 CONECT O22 1 C21 CONECT H4 1 C4 CONECT H3 1 O3 CONECT HA 1 O4 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H21 1 C21 END HET XD6 44 HETSYN XD6 RESORCYCLIC ACID MACROLACTONE HETNAM XD6 (5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10, HETNAM 2 XD6 11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDE HETNAM 3 XD6 HYDE FORMUL XD6 C18 H19 Cl1 O6 RESIDUE XD9 32 CONECT CAA 4 CAG HAA1 HAA2 HAA3 CONECT CAG 3 CAA CAH HAG CONECT CAH 3 CAG CAM HAH CONECT CAM 3 CAH CAI SAK CONECT CAI 3 CAM CAN HAI CONECT SAK 2 CAM CAO CONECT CAO 3 SAK CAN CAQ CONECT CAN 3 CAI CAO CAR CONECT CAR 4 CAN CAL OAF CAJ CONECT CAL 3 CAR OAC OAB CONECT OAC 2 CAL HAC CONECT OAB 1 CAL CONECT OAF 2 CAR HAF CONECT CAJ 4 CAR CAP HAJ1 HAJ2 CONECT CAP 4 CAJ OAD CAQ HAP CONECT OAD 2 CAP HAD CONECT CAQ 4 CAO CAP OAE HAQ CONECT OAE 2 CAQ HAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAQ 1 CAQ CONECT HAF 1 OAF CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAC 1 OAC CONECT HAP 1 CAP CONECT HAD 1 OAD CONECT HAE 1 OAE END HET XD9 32 HETNAM XD9 (4R,6R,7S)-4,6,7-TRIHYDROXY-2-[(1E)-PROP-1-EN-1-YL]-4,5 HETNAM 2 XD9 ,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID FORMUL XD9 C12 H14 O5 S1 RESIDUE XDA 60 CONECT O8 1 C7 CONECT C7 3 O8 N9 C4 CONECT N9 3 C7 C11 C10 CONECT C11 4 N9 H11B H11A H11C CONECT C10 4 N9 H10C H10B H10A CONECT C4 4 C7 C5 C3 H4 CONECT C5 4 C4 C6 H5A H5B CONECT C6 4 C5 C1 H6B H6A CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 4 C4 C2 N12 H3 CONECT N12 3 C3 C13 H12 CONECT C13 3 N12 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 C16 CONECT C16 4 O15 C17 H16A H16B CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C21 C19 C23 CONECT C23 3 C20 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 H25 CONECT C26 4 N25 C27 H26A H26B CONECT C27 4 C26 O28 H27A H27B CONECT O28 2 C27 P29 CONECT P29 4 O28 O31 O30 O32 CONECT O31 2 P29 H5 CONECT O30 2 P29 H6 CONECT O32 1 P29 CONECT H11B 1 C11 CONECT H11A 1 C11 CONECT H11C 1 C11 CONECT H10C 1 C10 CONECT H10B 1 C10 CONECT H10A 1 C10 CONECT H4 1 C4 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6B 1 C6 CONECT H6A 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H12 1 N12 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H25 1 N25 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H5 1 O31 CONECT H6 1 O30 END HET XDA 60 HETNAM XDA 4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-( HETNAM 2 XDA dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate FORMUL XDA C20 H28 N3 O8 P1 RESIDUE XDE 26 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 O2 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT O1 2 C3 H4 CONECT O2 2 C4 H5 CONECT O3 2 C7 H6 CONECT C9 4 N1 H7 H8 H9 CONECT N1 3 C9 C8 H10 CONECT C8 4 N1 C7 H12 H13 CONECT C7 4 C1 O3 C8 H14 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 O1 CONECT H5 1 O2 CONECT H6 1 O3 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 N1 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C7 END HET XDE 26 HETNAM XDE 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol FORMUL XDE C9 H13 N1 O3 RESIDUE XDH 33 CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAB 4 CAU HAB HABA HABB CONECT OAC 2 CAM HOAC CONECT OAD 2 CAN HOAD CONECT CLAE 1 CAO CONECT CLAF 1 CAP CONECT CLAG 1 CAQ CONECT CLAH 1 CAR CONECT CAI 3 CAO CAS HAI CONECT CAJ 3 CAP CAS HAJ CONECT CAK 3 CAQ CAT HAK CONECT CAL 3 CAR CAT HAL CONECT CAM 3 OAC CAO CAP CONECT CAN 3 OAD CAQ CAR CONECT CAO 3 CLAE CAI CAM CONECT CAP 3 CLAF CAJ CAM CONECT CAQ 3 CLAG CAK CAN CONECT CAR 3 CLAH CAL CAN CONECT CAS 3 CAI CAJ CAU CONECT CAT 3 CAK CAL CAU CONECT CAU 4 CAA CAB CAS CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET XDH 33 HETNAM XDH 4,4'-propane-2,2-diylbis(2,6-dichlorophenol) FORMUL XDH C15 H12 Cl4 O2 RESIDUE XDI 33 CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAB 4 CAU HAB HABA HABB CONECT OAC 2 CAM HOAC CONECT OAD 2 CAN HOAD CONECT BRAE 1 CAO CONECT BRAF 1 CAP CONECT BRAG 1 CAQ CONECT BRAH 1 CAR CONECT CAI 3 CAO CAS HAI CONECT CAJ 3 CAP CAS HAJ CONECT CAK 3 CAQ CAT HAK CONECT CAL 3 CAR CAT HAL CONECT CAM 3 OAC CAO CAP CONECT CAN 3 OAD CAQ CAR CONECT CAO 3 BRAE CAI CAM CONECT CAP 3 BRAF CAJ CAM CONECT CAQ 3 BRAG CAK CAN CONECT CAR 3 BRAH CAL CAN CONECT CAS 3 CAI CAJ CAU CONECT CAT 3 CAK CAL CAU CONECT CAU 4 CAA CAB CAS CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL END HET XDI 33 HETNAM XDI 4,4'-propane-2,2-diylbis(2,6-dibromophenol) FORMUL XDI C15 H12 Br4 O2 RESIDUE XDK 21 CONECT C7A 3 C3A C9 H7A CONECT C3A 3 C7A N2A H3A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C5A H1A CONECT C5A 3 C1A C4 C9 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 H71N H72N CONECT C9 3 C7A C5A H9 CONECT H7A 1 C7A CONECT H3A 1 C3A CONECT H9 1 C9 CONECT H1A 1 C1A CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71N 1 N7 CONECT H72N 1 N7 END HET XDK 21 HETNAM XDK 2-AMINO-4-PYRIDYL-PYRIMIDINE FORMUL XDK C9 H8 N4 RESIDUE XDL 17 CONECT N1 3 C2 C6 H1 CONECT C2 3 N1 C3 O2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HA CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 N1 C5 H6C1 H6C2 CONECT O2 1 C2 CONECT H1 1 N1 CONECT H3 1 C3 CONECT HA 1 O3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 END HET XDL 17 HETSYN XDL (3S)-3-HYDROXYPIPERIDIN-2-ONE HETNAM XDL XYLOSE-DERIVED ISOFAGOMINE LACTAM FORMUL XDL C5 H9 N1 O2 RESIDUE XDN 20 CONECT C1 4 C2 N5 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 N5 H51 H52 CONECT N5 3 C1 C5 HN5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN5 1 N5 END HET XDN 20 HETSYN XDN XYLOSE-DERIVED 1-DEOXY-NOJIRIMYCIN HETNAM XDN PIPERIDINE-3,4,5-TRIOL FORMUL XDN C5 H11 N1 O3 RESIDUE XDP 33 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O21 O22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 P1 CONECT O21 2 C2 HO21 CONECT O22 2 C2 HO22 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 P2 CONECT P1 4 O1 O1P O2P O3P CONECT P2 4 O5 O4P O5P O6P CONECT O1P 1 P1 CONECT O2P 2 P1 HOP2 CONECT O3P 2 P1 HOP3 CONECT O4P 1 P2 CONECT O5P 2 P2 HOP5 CONECT O6P 2 P2 HOP6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HOP5 1 O5P CONECT HOP6 1 O6P END HET XDP 33 HETNAM XDP D-XYLULOSE-2,2-DIOL-1,5-BISPHOSPHATE FORMUL XDP C5 H14 O12 P2 RESIDUE XDR 69 CONECT CAR 4 OAV HAR HARA C28 CONECT OAV 2 CAR CAY CONECT CAY 3 OAV OAD CBM CONECT OAD 1 CAY CONECT CBM 4 CAY OAE CAT CBN CONECT OAE 2 CBM HOAE CONECT CAT 4 CBM CBL HAT HATA CONECT CBL 4 CAT OAW NBJ HBL CONECT OAW 2 CBL CBN CONECT CBN 4 CBM OAW CAB NBK CONECT CAB 4 CBN HAB HABA HABB CONECT NBK 3 CBN CBE CBI CONECT CBE 3 NBK CAM CBB CONECT CAM 3 CBE CAI HAM CONECT CAI 3 CAM CAF HAI CONECT CAF 3 CAI CAJ HAF CONECT CAJ 3 CAF CBB HAJ CONECT CBB 3 CBE CAJ CBF CONECT CBF 3 CBB CBI CAZ CONECT CBI 3 NBK CBF CBH CONECT CBH 3 CBI NBJ CBG CONECT NBJ 3 CBL CBH CBD CONECT CBD 3 NBJ CAL CBC CONECT CAL 3 CBD CAH HAL CONECT CAH 3 CAL CAG HAH CONECT CAG 3 CAH CAK HAG CONECT CAK 3 CAG CBC HAK CONECT CBC 3 CBD CAK CBG CONECT CBG 3 CBH CBC CBA CONECT CBA 3 CBG CAZ CAX CONECT CAZ 3 CBF CBA CAS CONECT CAS 3 CAZ NAU HAS CONECT NAU 2 CAS CAX CONECT CAX 3 CBA NAU OAC CONECT OAC 1 CAX CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT C28 4 CAR H19 C29 H20 CONECT HOAE 1 OAE CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HBL 1 CBL CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAS 1 CAS CONECT H19 1 C28 CONECT C29 4 C28 H21 C30 H22 CONECT H20 1 C28 CONECT H21 1 C29 CONECT C30 4 C29 C31 H23 H24 CONECT H22 1 C29 CONECT C31 4 C30 H25 C32 H26 CONECT H23 1 C30 CONECT H24 1 C30 CONECT H25 1 C31 CONECT C32 4 C31 H27 H28 H29 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C32 CONECT H29 1 C32 END HET XDR 69 HETSYN XDR KT5720 HETNAM XDR hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetr HETNAM 2 XDR ahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cyclooc HETNAM 3 XDR ta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate FORMUL XDR C32 H29 N3 O5 RESIDUE XDS 21 CONECT O4 1 C4 CONECT C4 3 O4 N2 N3 CONECT N2 3 C4 C3 H2 CONECT C3 3 N2 O3 C2 CONECT O3 1 C3 CONECT N3 2 C4 C5 CONECT C5 3 N3 N C2 CONECT N 3 C5 C C1 CONECT C 4 N HC1 HC2 HC3 CONECT C2 4 C3 C5 O1 N1 CONECT O1 2 C2 O2 CONECT O2 2 O1 H3 CONECT N1 3 C2 C1 H1 CONECT C1 3 N N1 O CONECT O 1 C1 CONECT H2 1 N2 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H1 1 N1 CONECT H3 1 O2 END HET XDS 21 HETNAM XDS (5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione FORMUL XDS C6 H6 N4 O5 RESIDUE XDT 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HCA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB CD1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 OG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET XDT 20 HETNAM XDT O-METHYL-D-THREONINE FORMUL XDT C5 H11 N1 O3 RESIDUE XE 1 END HET XE 1 HETNAM XE XENON FORMUL XE Xe1 RESIDUE XE4 63 CONECT C1 4 C2 C6 H11A H12 CONECT C2 4 C1 C3 O1 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 O2 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C11 C15 CONECT C10 3 C5 H101 H102 CONECT O1 2 C2 HO1 CONECT O2 2 C4 HO2 CONECT C11 4 C9 C12 C16 H11 CONECT C12 4 C11 C13 C18 C26 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C9 C14 H151 H152 CONECT C16 4 C11 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C12 C17 C19 H18 CONECT C19 2 C18 C20 CONECT C20 2 C19 C21 CONECT C21 2 C20 C22 CONECT C22 2 C21 C23 CONECT C23 4 C22 C24 O3 C25 CONECT C24 4 C23 H241 H242 H243 CONECT O3 2 C23 HO3 CONECT C25 4 C23 H251 H252 H253 CONECT C26 4 C12 H261 H262 H263 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HO3 1 O3 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET XE4 63 HETSYN XE4 21-NOR-CALCITRIOL-20(22),23-DIYNE HETNAM XE4 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)- HETNAM 2 XE4 OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METH HETNAM 3 XE4 YL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z) FORMUL XE4 C26 H34 O3 RESIDUE XED 46 CONECT C1 4 C2 N3 H1C1 H1C2 CONECT C2 4 C1 N4 H2C1 H2C2 CONECT N3 3 C1 C5 C8 CONECT N4 3 C2 C6 C7 CONECT C5 4 N3 C6 H5C1 H5C2 CONECT C6 4 N4 C5 H6C1 H6C2 CONECT C7 4 N4 H7C1 H7C2 H7C3 CONECT C8 3 N3 C9 C10 CONECT C9 3 C8 C12 O15 CONECT C10 3 C8 F11 C13 CONECT F11 1 C10 CONECT C12 3 C9 C14 N16 CONECT C13 3 C10 C14 H13 CONECT C14 3 C12 C13 C22 CONECT O15 2 C9 C19 CONECT N16 3 C12 C17 C18 CONECT C17 3 N16 C21 H17 CONECT C18 4 N16 C19 C20 H18 CONECT C19 4 O15 C18 H191 H192 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C17 C22 C24 CONECT C22 3 C14 C21 O26 CONECT O23 1 C24 CONECT C24 3 C21 O23 O25 CONECT O25 2 C24 H25 CONECT O26 1 C22 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H25 1 O25 END HET XED 46 HETNAM XED DEXTROFLOXACINE FORMUL XED C18 H20 F1 N3 O4 RESIDUE XEG 50 CONECT OAA 1 CAS CONECT OAB 2 CAT HOAB CONECT OAC 2 CAU HOAC CONECT OAD 2 CAV HOAD CONECT OAE 2 CAW HOAE CONECT OAF 2 CAX HOAF CONECT OAG 2 CAY HOAG CONECT OAH 2 CBB HOAH CONECT CAI 3 CAJ CAU HAI CONECT CAJ 3 CAI CBA HAJ CONECT CAK 3 CAT CAY HAK CONECT CAL 3 CAW CAZ HAL CONECT CAM 3 CAX CAZ HAM CONECT CAN 3 CAT CBC HAN CONECT CAO 3 CAV CBA HAO CONECT CAP 4 CBD CBE HAP HAPA CONECT OAQ 2 CAS CBE CONECT OAR 2 CBC CBF CONECT CAS 3 OAA OAQ CAZ CONECT CAT 3 OAB CAK CAN CONECT CAU 3 OAC CAI CAV CONECT CAV 3 OAD CAO CAU CONECT CAW 3 OAE CAL CBB CONECT CAX 3 OAF CAM CBB CONECT CAY 3 OAG CAK CBD CONECT CAZ 3 CAL CAM CAS CONECT CBA 3 CAJ CAO CBF CONECT CBB 3 OAH CAW CAX CONECT CBC 3 CAN OAR CBD CONECT CBD 3 CAP CAY CBC CONECT CBE 4 CAP OAQ CBF HBE CONECT CBF 4 OAR CBA CBE HBF CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HBE 1 CBE CONECT HBF 1 CBF END HET XEG 50 HETNAM XEG (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihyd HETNAM 2 XEG ro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate FORMUL XEG C22 H18 O10 RESIDUE XEZ 28 CONECT CAC 3 NAH CAN HAC CONECT NAH 2 CAC NAM CONECT NAM 3 NAH CAF HAM CONECT CAF 3 NAM CAN HAF CONECT CAN 3 CAC CAF CAP CONECT CAP 3 CAN CAG NAI CONECT CAG 3 CAP NAS HAG CONECT NAS 3 CAG CAR CAQ CONECT NAI 2 CAP CAE CONECT CAE 3 NAI CAR HAE CONECT CAR 3 NAS CAE NAJ CONECT NAJ 2 CAR CAD CONECT CAD 3 NAJ CAQ HAD CONECT CAQ 3 NAS CAD CAO CONECT CAO 3 CAQ CAB NAK CONECT CAB 3 CAO CAA HAB CONECT CAA 3 CAB NAL HAA CONECT NAL 3 CAA NAK HAK CONECT NAK 2 CAO NAL CONECT HAC 1 CAC CONECT HAM 1 NAM CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAB 1 CAB CONECT HAK 1 NAL CONECT HAA 1 CAA END HET XEZ 28 HETNAM XEZ 6-(1H-PYRAZOL-3-YL)-3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PY HETNAM 2 XEZ RAZINE FORMUL XEZ C12 H9 N7 RESIDUE XF5 30 CONECT C11 4 C12 N10 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 H13 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C14 N10 H151 H152 CONECT N10 3 C11 C15 C3 CONECT C3 3 N10 C4 C2 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 H6 CONECT N7 3 C6 C8 H7 CONECT C8 3 C4 N7 C9 CONECT C9 3 C8 C1 H9 CONECT C1 3 C9 C2 H1 CONECT C2 3 C3 C1 H2 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H9 1 C9 CONECT H1 1 C1 END HET XF5 30 HETNAM XF5 4-(PIPERAZIN-1-YL)-1H-INDOLE FORMUL XF5 C12 H15 N3 RESIDUE XFE 31 CONECT C1 4 C2 C5 N16 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 C6 CONECT C5 4 C1 N4 H5 H5A CONECT C6 3 N4 N7 C10 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C11 CONECT C10 3 C6 C11 C14 CONECT C11 3 N9 C10 N12 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 C14 H13 CONECT C14 3 C10 C13 C15 CONECT C15 4 C14 H15 H15A H15B CONECT N16 3 C1 HN16 HN1A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN16 1 N16 CONECT HN1A 1 N16 CONECT HN12 1 N12 END HET XFE 31 HETNAM XFE (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol HETNAM 2 XFE idin-3-amine FORMUL XFE C11 H15 N5 RESIDUE XFH 52 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C09 H08 H08A CONECT C09 4 C08 C13 H09 H09A CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C09 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H16 CONECT C17 4 C15 C18 H17 H17A CONECT C18 4 C17 C26 H18 H18A CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 N22 N23 CONECT N22 3 C22 HN22 HN2A CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C18 C21 C25 CONECT C27 4 C24 H27 H27A H27B CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H21 1 C21 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET XFH 52 HETNAM XFH 6-(2-{3-[2-(2-amino-6-methylpyridin-4-yl)ethyl]phenyl}e HETNAM 2 XFH thyl)-4-methylpyridin-2-amine FORMUL XFH C22 H26 N4 RESIDUE XFI 85 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N3 C35 H2 CONECT N3 3 C2 C4 H3 CONECT C4 4 N3 C5 H41C H42C CONECT C5 4 C4 O6 C7 H5 CONECT O6 2 C5 H6 CONECT C7 4 C5 C8 N15 H7 CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT N15 3 C7 C16 H15 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 N24 CONECT C23 3 C18 C22 H23 CONECT N24 3 C22 C25 S31 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT S31 4 N24 C32 O33 O34 CONECT C32 4 S31 H321 H322 H323 CONECT O33 1 S31 CONECT O34 1 S31 CONECT C35 3 C2 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 H37 CONECT C38 4 N37 C39 C43 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 C41 H401 H402 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C38 C42 H431 H432 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H3 1 N3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H5 1 C5 CONECT H6 1 O6 CONECT H7 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H15 1 N15 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H37 1 N37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 END HET XFI 85 HETNAM XFI N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOE HETNAM 2 XFI THYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METH HETNAM 3 XFI YLSULFONYL)(PHENYL)AMINO) BENZAMIDE FORMUL XFI C33 H42 N4 O5 S1 RESIDUE XFJ 51 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C09 H08 H08A CONECT C09 4 C08 C13 H09 H09A CONECT N11 2 C12 C16 CONECT C12 3 N11 C13 H12 CONECT C13 3 C09 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 N11 C15 H16 CONECT C17 4 C15 C18 H17 H17A CONECT C18 4 C17 C26 H18 H18A CONECT N21 2 C22 C26 CONECT C22 3 N21 N22 C23 CONECT N22 3 C22 HN22 HN2A CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C18 N21 C25 CONECT C27 4 C24 H27 H27A H27B CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET XFJ 51 HETNAM XFJ 6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(4-methylpy HETNAM 2 XFJ ridin-2-amine) FORMUL XFJ C21 H25 N5 RESIDUE XFK 51 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C09 H08 H08A CONECT C09 4 C08 C13 H09 H09A CONECT N11 2 C12 C16 CONECT C12 3 N11 C13 H12 CONECT C13 3 C09 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 N11 C15 H16 CONECT C17 4 C15 C18 H17 H17A CONECT C18 4 C17 C26 H18 H18A CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 N22 N23 CONECT N22 3 C22 HN22 HN2A CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C18 C21 C25 CONECT C27 4 C24 H27 H27A H27B CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H21 1 C21 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET XFK 51 HETNAM XFK 6-(2-{5-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin- HETNAM 2 XFK 3-yl}ethyl)-4-methylpyridin-2-amine FORMUL XFK C21 H25 N5 RESIDUE XFL 51 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 C29 CONECT N11 2 C12 C16 CONECT C12 3 N11 N12 C13 CONECT N12 3 C12 HN12 HN1A CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 C18 CONECT C17 4 C14 H17 H17A H17B CONECT C18 4 C16 C19 H18 H18A CONECT C19 4 C2 C18 H19 H19A CONECT N21 2 C22 C26 CONECT C22 3 N21 N22 C23 CONECT N22 3 C22 HN22 HN2A CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 N21 C25 C28 CONECT C27 4 C24 H27 H27A H27B CONECT C28 4 C26 C29 H28 H28A CONECT C29 4 C6 C28 H29 H29A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 END HET XFL 51 HETNAM XFL 6,6'-(pyridine-2,6-diyldiethane-2,1-diyl)bis(4-methylpy HETNAM 2 XFL ridin-2-amine) FORMUL XFL C21 H25 N5 RESIDUE XFM 51 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C25 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 N26 CONECT C7 4 C2 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 N10 C14 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 C15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 C11 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 C24 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 N23 CONECT C22 3 C17 C21 H22 CONECT N23 3 C21 HN23 HN2A CONECT C24 4 C19 H24 H24A H24B CONECT C25 4 C4 H25 H25A H25B CONECT N26 3 C6 HN26 HN2B CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN26 1 N26 CONECT HN2B 1 N26 END HET XFM 51 HETNAM XFM 6-(2-{6-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin- HETNAM 2 XFM 2-yl}ethyl)-4-methylpyridin-2-amine FORMUL XFM C21 H25 N5 RESIDUE XFN 54 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 C08 CONECT C07 4 C04 C34 H07 H07A CONECT C08 4 C06 C09 H08 H08A CONECT C09 4 C08 C13 H09 H09A CONECT C11 3 N12 C16 N17 CONECT N12 2 C11 C13 CONECT C13 3 C09 N12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C11 C15 H16 CONECT N17 3 C11 HN17 HN1A CONECT C18 4 C15 H18 H18A H18B CONECT C34 4 C07 C35 H34 H34A CONECT C35 3 C34 C36 N40 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 N40 N41 CONECT N40 2 C35 C39 CONECT N41 3 C39 HN41 HN4A CONECT C42 4 C37 H42 H42A H42B CONECT H01 1 C01 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H36 1 C36 CONECT H38 1 C38 CONECT HN41 1 N41 CONECT HN4A 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 END HET XFN 54 HETNAM XFN 6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4- HETNAM 2 XFN methylpyridin-2-amine) FORMUL XFN C22 H27 N5 RESIDUE XFW 23 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C CB N HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE1 NE2 HD2 CONECT NE1 3 CD HE12 HE13 CONECT NE2 3 CD HE22 HE23 CONECT N 3 CA H H2 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HE12 1 NE1 CONECT HE13 1 NE1 CONECT HE22 1 NE2 CONECT HE23 1 NE2 CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET XFW 23 HETNAM XFW (2S)-2,5,5-tris(azanyl)pentanoic acid FORMUL XFW C5 H13 N3 O2 RESIDUE XG1 34 CONECT NAR 3 CAG H1 H2 CONECT CAG 3 NAR NAI CAH CONECT NAI 2 CAG CAA CONECT CAA 3 NAI CAC CAB CONECT CAC 3 CAA CAE H3 CONECT CAE 3 CAC CAF H4 CONECT CAF 3 CAE CAD H5 CONECT CAD 3 CAF CAB H6 CONECT CAB 3 CAA CAD CAJ CONECT CAJ 3 CAB CAM CAH CONECT CAM 3 CAJ NAL H7 CONECT CAH 3 CAG CAJ NAK CONECT NAK 2 CAH NAL CONECT NAL 3 CAM NAK CAN CONECT CAN 4 NAL CAO H8 H9 CONECT CAO 4 CAN CAP H10 H11 CONECT CAP 4 CAO CAQ H12 H13 CONECT CAQ 4 CAP H14 H15 H16 CONECT H1 1 NAR CONECT H2 1 NAR CONECT H3 1 CAC CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAD CONECT H7 1 CAM CONECT H8 1 CAN CONECT H9 1 CAN CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAP CONECT H13 1 CAP CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 CAQ END HET XG1 34 HETNAM XG1 2-butyl-2H-pyrazolo[3,4-c]quinolin-4-amine FORMUL XG1 C14 H16 N4 RESIDUE XG4 48 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A N3A O5' CONECT PB 4 O1B O2B N3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT O1G 1 PG CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT O2G 2 PG HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT N3A 3 PA PB HN3A CONECT O3B 2 PB PG CONECT O3G 2 PG HO3G CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HN3A 1 N3A CONECT HO3G 1 O3G CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET XG4 48 HETNAM XG4 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)ph HETNAM 2 XG4 osphoryl]amino}phosphoryl]guanosine FORMUL XG4 C10 H17 N6 O12 P3 RESIDUE XGA 43 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P HO1P CONECT OP2 1 P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C10 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C11 CONECT C4 3 C5 N3 CD CONECT C5 3 C4 C6 CP CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT C10 3 N9 C11 CD CONECT C11 3 N7 C10 CP CONECT CP 3 C5 C11 HP CONECT CD 3 C4 C10 HD CONECT O3' 2 C3' HO3' CONECT OP3 2 P HO3P CONECT HO1P 1 OP1 CONECT HO3P 1 OP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT HP 1 CP CONECT HD 1 CD CONECT HO3' 1 O3' END HET XGA 43 HETNAM XGA 6-AMINO-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFU HETNAM 2 XGA RANOSYL)-3,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE FORMUL XGA C14 H16 N5 O7 P1 RESIDUE XGL 40 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 3 C4' C7' H6' CONECT C7' 3 C6' C1' H7' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C7' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 O6 C5 N1 CONECT O6 1 C6 CONECT C5 3 N7 C6 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C6 C2 HN1 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 CONECT HOP3 1 OP3 END HET XGL 40 HETNAM XGL [(1S,4R,6R)-6-HYDROXY-4-(GUANIN-9-YL)CYCLOHEX-2-EN-1-YL HETNAM 2 XGL ]METHYL DIHYDROGEN PHOSPHATE FORMUL XGL C12 H16 N5 O6 P1 RESIDUE XGP 29 CONECT P 4 OP1 OP2 OP3 OP4 CONECT C1 4 C2 O5 OP1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OP1 2 P C1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT OP4 2 P HOP4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HOP3 1 OP3 CONECT HOP4 1 OP4 END HET XGP 29 HETNAM XGP 1-O-phosphono-beta-D-glucopyranose FORMUL XGP C6 H13 O9 P1 RESIDUE XGR 40 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' C7' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' C5' C6' H4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 3 C4' C7' H6' CONECT C7' 3 C1' C6' H7' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 END HET XGR 40 HETNAM XGR [(1R,4S,6S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl) HETNAM 2 XGR -6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphat HETNAM 3 XGR e FORMUL XGR C12 H16 N5 O6 P1 RESIDUE XGU 40 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O6' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O6' 2 P C6' CONECT C6' 4 O6' C5' H6'1 H6'2 CONECT C5' 4 C6' O5' C4' H5' CONECT O5' 2 C5' C1' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4T' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O5' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C4 3 N9 C5 N3 CONECT C5 3 N7 C4 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 3 C2 C6 HN1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H4T' 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN1 1 N1 END HET XGU 40 HETSYN XGU 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL GUANINE HETNAM XGU 2-AMINO-9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEX HETNAM 2 XGU OPYRANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE FORMUL XGU C11 H16 N5 O7 P1 RESIDUE XH2 29 CONECT OAF 2 CAC HAF CONECT CAC 4 OAF CAB CAD HAC CONECT CAB 4 CAC OAG CAA HAB CONECT OAG 2 CAB HAG CONECT CAA 4 CAB CAI HAA1 HAA2 CONECT CAI 4 CAA CAH OAM CAE CONECT CAH 3 CAI OAO OAN CONECT OAO 1 CAH CONECT OAN 2 CAH HAN CONECT OAM 2 CAI HAM CONECT CAE 3 CAI CAD HAE CONECT CAD 3 CAC CAE CAL CONECT CAL 4 CAD CAK HAL1 HAL2 CONECT CAK 4 CAL OAJ HAK1 HAK2 CONECT OAJ 2 CAK HAJ CONECT HAF 1 OAF CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG 1 OAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAM 1 OAM CONECT HAE 1 CAE CONECT HAN 1 OAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ 1 OAJ END HET XH2 29 HETNAM XH2 (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex- HETNAM 2 XH2 2-ene-1-carboxylic acid FORMUL XH2 C9 H14 O6 RESIDUE XHP 20 CONECT N1 2 C2 C9 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C10 CONECT O4 1 C4 CONECT N5 2 C6 C10 CONECT C6 3 N5 C7 C6A CONECT C7 4 C6 N8 H7 H5 CONECT N8 2 C7 C9 CONECT C9 3 N1 N8 C10 CONECT C10 3 C4 N5 C9 CONECT C6A 3 C6 H6A H6AA CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H5 1 C7 CONECT H6A 1 C6A CONECT H6AA 1 C6A END HET XHP 20 HETNAM XHP 2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one FORMUL XHP C7 H7 N5 O1 RESIDUE XI2 41 CONECT F26 1 C22 CONECT C22 3 F26 C21 C23 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 F25 C19 CONECT F25 1 C24 CONECT C19 3 C20 C24 O18 CONECT O18 2 C19 C3 CONECT C3 3 O18 N2 N4 CONECT N2 2 C3 C1 CONECT N4 2 C3 C6 CONECT C6 3 N4 N7 C5 CONECT N7 3 C6 N8 HN7 CONECT N8 2 N7 C9 CONECT C9 3 N8 C5 N10 CONECT C5 3 C6 C9 C1 CONECT C1 3 N2 C5 H1 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C13 C12 H11 CONECT C13 4 C11 H13 H13A H13B CONECT C12 4 C11 S14 H12 H12A CONECT S14 4 C12 O15 O16 C17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT C17 4 S14 H17 H17A H17B CONECT H21 1 C21 CONECT H20 1 C20 CONECT H23 1 C23 CONECT HN7 1 N7 CONECT H1 1 C1 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET XI2 41 HETNAM XI2 6-(2,4-difluorophenoxy)-N-[(1R)-1-methyl-2-(methylsulfo HETNAM 2 XI2 nyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine FORMUL XI2 C15 H15 F2 N5 O3 S1 RESIDUE XI7 22 CONECT O8 1 C9 CONECT C9 3 O8 C10 C8 CONECT C10 3 C9 O11 O10 CONECT O11 2 C10 H11 CONECT O10 1 C10 CONECT C8 4 C9 C7 H81C H82C CONECT C7 3 C8 C1 O14 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT O14 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H11 1 O11 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET XI7 22 HETNAM XI7 2-4-DIOXO-4-PHENYLBUTANOIC ACID FORMUL XI7 C10 H8 O4 RESIDUE XIF 19 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET XIF 19 HETSYN XIF XYLOSE-DERIVED ISOFAGOMINE HETNAM XIF PIPERIDINE-3,4-DIOL FORMUL XIF C5 H11 N1 O2 RESIDUE XIG 72 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 3 C6 C10 C43 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C42 CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 C25 CONECT C15 4 N14 C16 C24 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C15 C19 C23 CONECT C25 3 N14 O26 C27 CONECT O26 1 C25 CONECT C27 3 C25 C28 C35 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C33 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 HO31 CONECT O32 1 C30 CONECT C33 3 C29 C34 C39 CONECT C34 3 C33 C35 H34 CONECT C35 3 C27 C34 C36 CONECT C36 3 C35 O37 O38 CONECT O37 2 C36 HO37 CONECT O38 1 C36 CONECT C39 3 C33 O40 O41 CONECT O40 1 C39 CONECT O41 2 C39 HO41 CONECT C42 3 C12 C43 H42 CONECT C43 3 C9 C42 H43 CONECT H11 1 C11 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H34 1 C34 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO31 1 O31 CONECT HO37 1 O37 CONECT HO41 1 O41 END HET XIG 72 HETNAM XIG 5-{[(4'-methoxybiphenyl-4-yl)methyl][(1S)-1,2,3,4-tetra HETNAM 2 XIG hydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxy HETNAM 3 XIG lic acid FORMUL XIG C34 H29 N1 O8 RESIDUE XIH 52 CONECT C5 3 C6 C3 N16 CONECT C6 3 C5 N7 N26 CONECT C8 3 N7 N9 N16 CONECT C10 4 N9 C11 H101 H102 CONECT C13 4 C15 C12 N14 H13 CONECT C15 4 C13 N9 H151 H152 CONECT C17 4 N16 C18 H171 H172 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 2 C23 N25 CONECT C28 3 N N26 O29 CONECT C 4 N H1 H2 H3 CONECT N 3 C28 C C3 CONECT C3 3 C5 N O CONECT O 1 C3 CONECT N7 2 C6 C8 CONECT N9 3 C8 C10 C15 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT N14 3 C13 H141 H142 CONECT N16 3 C5 C8 C17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C20 C18 H19 CONECT C23 3 C22 C24 C18 CONECT N25 1 C24 CONECT N26 3 C6 C28 C27 CONECT C27 4 N26 H271 H272 H273 CONECT O29 1 C28 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H19 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET XIH 52 HETNAM XIH 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIO HETNAM 2 XIH XO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE FORMUL XIH C20 H23 N7 O2 RESIDUE XIL 35 CONECT C1 4 C2 O5 O4' H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C1 C5 CONECT N1' 3 C2' C6' HN' CONECT C2' 3 N1' C3' O2' CONECT C3' 4 C2' O3' C4' H3' CONECT O2' 1 C2' CONECT O3' 2 C3' HO' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1 C4' CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 N1' C5' H6'1 H6'2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN' 1 N1' CONECT H3' 1 C3' CONECT HO' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' END HET XIL 35 HETNAM XIL 3-HYDROXY-4-(3,4,5-TRIHYDROXY-TETRAHYDRO-PYRAN-2-YLOXY) HETNAM 2 XIL -PIPERIDIN-2-ONE FORMUL XIL C10 H17 N1 O7 RESIDUE XIM 22 CONECT C1 3 C2 N1 N21 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 N1 H51 H52 CONECT N1 3 C1 C5 C17 CONECT C17 3 N1 C18 H17 CONECT C18 3 C17 N21 H18 CONECT N21 2 C1 C18 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET XIM 22 HETSYN XIM XYLOSE-DERIVED IMIDAZOLE HETNAM XIM 5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL FORMUL XIM C7 H10 N2 O3 RESIDUE XIN 73 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 N8 CONECT C4 3 C1 N9 O10 CONECT C5 3 C2 C11 N9 CONECT C6 3 C2 C12 H6 CONECT C7 3 C3 C14 C13 CONECT C11 3 C5 C16 H11 CONECT C12 3 C6 C16 H12 CONECT C15 3 C19 C20 N8 CONECT C16 3 C11 C12 C21 CONECT C17 3 C22 C13 H17 CONECT C18 3 C14 C22 H18 CONECT C19 3 C15 C23 H19 CONECT C21 3 C16 O25 O26 CONECT C23 3 C19 C27 H23 CONECT C24 3 C27 C20 H24 CONECT O25 2 C21 C28 CONECT O26 1 C21 CONECT C27 3 C23 C24 N29 CONECT C30 3 C32 O33 N29 CONECT C31 4 N29 H31 H31A H31B CONECT C32 4 C30 N34 H32 H32A CONECT C35 4 C37 N34 H35 H35A CONECT C36 4 C38 N34 H36 H36A CONECT C37 4 C35 N39 H37 H37A CONECT C38 4 C36 N39 H38 H38A CONECT C40 4 N39 H40 H40A H40B CONECT O33 1 C30 CONECT N34 3 C32 C35 C36 CONECT N39 3 C37 C38 C40 CONECT N29 3 C27 C30 C31 CONECT C20 3 C15 C24 H20 CONECT N8 3 C3 C15 HN8 CONECT C14 3 C7 C18 H14 CONECT C22 3 C17 C18 H22 CONECT C13 3 C7 C17 H13 CONECT C28 4 O25 H28 H28A H28B CONECT N9 3 C4 C5 HN9 CONECT O10 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H20 1 C20 CONECT HN8 1 N8 CONECT H14 1 C14 CONECT H22 1 C22 CONECT H13 1 C13 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN9 1 N9 END HET XIN 73 HETNAM XIN methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acet HETNAM 2 XIN yl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-di HETNAM 3 XIN hydro-1H-indole-6-carboxylate FORMUL XIN C31 H33 N5 O4 RESIDUE XIX 12 CONECT N1 2 N2 C6 CONECT N2 3 N1 C2 H2 CONECT N4 3 C2 H41N H42N CONECT C6 3 N1 N7 N8 CONECT N7 2 C6 C2 CONECT N8 3 C6 H81N H82N CONECT C2 3 N2 N4 N7 CONECT H2 1 N2 CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT H81N 1 N8 CONECT H82N 1 N8 END HET XIX 12 HETNAM XIX 3,5-DIAMINO-1H-[1,2,4]TRIAZOLE FORMUL XIX C2 H5 N5 RESIDUE XIY 19 CONECT NG 2 CD1 CD2 CONECT CD1 3 NG NE1 C CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 NE1 CZ2 CD2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CH2 3 CZ2 CZ3 HH2 CONECT CZ3 3 CH2 CE3 HZ3 CONECT CE3 3 CZ3 CD2 HE3 CONECT CD2 3 NG CE2 CE3 CONECT C 4 CD1 O HC1 HC2 CONECT O 2 C H CONECT HE1 1 NE1 CONECT HC1 1 C CONECT HC2 1 C CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HZ3 1 CZ3 CONECT HE3 1 CE3 CONECT H 1 O END HET XIY 19 HETSYN XIY 1H-BENZIMIDAZOL-2-YLMETHANOL HETNAM XIY 2-HYDROXYMETHYL-BENZOIMIDAZOLE FORMUL XIY C8 H8 N2 O1 RESIDUE XIZ 18 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 H2 CONECT C2 3 C1 C3 HA CONECT C3 3 C2 C1' H3 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' N4 H3' CONECT C5' 3 C6' N4 H5' CONECT C6' 3 C1' C5' H6' CONECT N4 2 C3' C5' CONECT H2 1 O2 CONECT HA 1 C2 CONECT H3 1 C3 CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H3' 1 C3' CONECT H5' 1 C5' END HET XIZ 18 HETSYN XIZ (2E)-3-PYRIDIN-4-YLPROP-2-ENOIC ACID HETNAM XIZ (E)-PYRIDIN-4-YL-ACRYLIC ACID FORMUL XIZ C8 H7 N1 O2 RESIDUE XJ0 19 CONECT OB 1 C CONECT C 3 OB OA CA CONECT OA 2 C HA CONECT CA 3 C CB HB CONECT CB 3 CA CG HC CONECT CG 3 CB CD C10 CONECT CD 3 CG NE HD CONECT NE 2 CD CZ CONECT CZ 3 NE NH2 NH1 CONECT NH2 3 CZ HH21 HH22 CONECT NH1 2 CZ C10 CONECT C10 3 CG NH1 H10 CONECT HA 1 OA CONECT HB 1 CA CONECT HC 1 CB CONECT HD 1 CD CONECT H10 1 C10 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET XJ0 19 HETSYN XJ0 (2E)-3-(2-AMINOPYRIMIDIN-5-YL)PROP-2-ENOIC ACID HETNAM XJ0 (E)-3-(2-AMINO-PYRIDINE-5YL)-ACRYLIC ACID FORMUL XJ0 C7 H7 N3 O2 RESIDUE XJ1 47 CONECT C3 4 C4 C2 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 N8 C6 H5 CONECT N8 3 C5 H81N H82N CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C2 H71C H72C CONECT C2 4 C3 C7 N1 H2 CONECT N1 3 C2 C9 H1 CONECT C9 3 N1 N10 C14 CONECT N10 2 C9 C11 CONECT C14 3 C9 N13 H14 CONECT N13 2 C14 C12 CONECT C12 3 N13 C11 H12 CONECT C11 3 N10 C12 C15 CONECT C15 3 C11 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 C21 CONECT C21 3 C17 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 O25 O24 CONECT O25 1 C23 CONECT O24 2 C23 H24 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H81N 1 N8 CONECT H82N 1 N8 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H1 1 N1 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 O24 END HET XJ1 47 HETNAM XJ1 (2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2- HETNAM 2 XJ1 YL}PHENYL)PROP-2-ENOIC ACID FORMUL XJ1 C19 H22 N4 O2 RESIDUE XJ8 63 CONECT C25 3 O26 C27 N24 CONECT O26 1 C25 CONECT C27 3 C25 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 N37 CONECT C31 3 C30 C32 C33 CONECT C32 3 C27 C31 H32 CONECT C33 3 C31 C34 O38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 O36 N37 CONECT O36 1 C35 CONECT N37 3 C30 C35 H37 CONECT O38 2 C33 H38 CONECT N24 3 C25 C21 H24 CONECT C21 4 N24 C22 C20 H21 CONECT C22 3 C21 O23 N13 CONECT O23 1 C22 CONECT C20 4 C21 C17 H201 H202 CONECT C17 3 C20 C16 C18 CONECT C16 3 C17 C15 H16 CONECT C18 3 C17 C19 H18 CONECT C15 3 C16 C14 H15 CONECT C19 3 C18 C14 H19 CONECT C14 3 C15 C19 H14 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C12 CONECT C6 3 C1 C5 C11 CONECT N7 2 C1 C8 CONECT C8 3 N7 C9 N10 CONECT C9 3 C8 C11 H9 CONECT N10 3 C8 H101 H102 CONECT C11 3 C6 C9 H11 CONECT C12 4 C5 N13 H121 H122 CONECT N13 3 C22 C12 H13 CONECT H28 1 C28 CONECT H32 1 C32 CONECT H29 1 C29 CONECT H37 1 N37 CONECT H34 1 C34 CONECT H38 1 O38 CONECT H24 1 N24 CONECT H21 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 N13 END HET XJ8 63 HETNAM XJ8 N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2- HETNAM 2 XJ8 oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide FORMUL XJ8 C29 H25 N5 O4 RESIDUE XJG 44 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31C H32C H33C CONECT C4 3 C2 C5 C21 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C17 CONECT C10 4 N9 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C17 4 N9 C16 H171 H172 CONECT C18 3 C6 O19 C20 CONECT O19 2 C18 H19 CONECT C20 3 C18 C21 H20 CONECT C21 3 C4 C20 O22 CONECT O22 2 C21 C19 CONECT C19 4 O22 H191 H192 H193 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 O19 CONECT H20 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET XJG 44 HETNAM XJG 1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN- HETNAM 2 XJG 2-YL-PHENYL)METHANONE FORMUL XJG C19 H21 N1 O3 RESIDUE XJH 50 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C07 CONECT C07 4 C06 C3' H07 H07A CONECT N1' 3 C2' C5' HN1' CONECT O10 2 C11 C4' CONECT C11 3 O10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O20 CONECT C16 3 C11 C15 H16 CONECT C2' 4 N1' C3' H2' H2'A CONECT O20 2 C15 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 C07 C2' C4' H3' CONECT C4' 4 O10 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT HN1' 1 N1' CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET XJH 50 HETNAM XJH 6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl} HETNAM 2 XJH pyridin-2-amine FORMUL XJH C22 H23 N3 O2 RESIDUE XJS 132 CONECT C1 2 C3 C5 CONECT N1 3 C2 C6 C1' CONECT O1 2 P1 P2 CONECT P1 4 O1 O10 O11 O5' CONECT C2 3 N1 O2 N3 CONECT N2 3 C7 C8 HN2 CONECT O2 1 C2 CONECT P2 4 O1 O3 O8 O9 CONECT C3 2 C1 C7 CONECT N3 3 C2 C4 HN3 CONECT O3 2 P2 P3 CONECT P3 4 O3 O5 O6 O7 CONECT C4 3 N3 O4 C5 CONECT N4 3 C11 C12 C13 CONECT O4 1 C4 CONECT C5 3 C1 C4 C6 CONECT N5 3 C15 C18 HN5 CONECT O5 1 P3 CONECT C6 3 N1 C5 H6 CONECT N6 3 C17 C19 HN6 CONECT O6 2 P3 HO6 CONECT C7 4 N2 C3 H7 H7A CONECT N7 3 C25 C30 C31 CONECT O7 2 P3 HO7 CONECT C8 3 N2 C9 O13 CONECT N8 3 C24 C26 C28 CONECT O8 2 P2 HO8 CONECT C9 4 C8 C10 H9 H9A CONECT O9 1 P2 CONECT C1' 4 N1 C2' O4' H1' CONECT C10 4 C9 C11 H10 H10A CONECT O10 2 P1 HO10 CONECT C11 3 N4 C10 O14 CONECT O11 1 P1 CONECT C12 4 N4 C14 H12 H54 CONECT O12 2 C3' HO12 CONECT C13 4 N4 C16 H13 H13A CONECT O13 1 C8 CONECT C14 4 C12 C15 H14 H55 CONECT O14 1 C11 CONECT C15 4 N5 C14 H15 H15A CONECT O15 1 C18 CONECT C16 4 C13 C17 H16 H16A CONECT O16 1 C19 CONECT C17 4 N6 C16 H17 H17A CONECT O17 1 C24 CONECT C18 3 N5 O15 C20 CONECT O18 1 C25 CONECT C19 3 N6 O16 C21 CONECT C2' 4 C1' C3' H2' H2'A CONECT C20 4 C18 C22 H20 H20A CONECT C21 4 C19 C23 H21 H21A CONECT C22 4 C20 C25 H22 H22A CONECT C23 4 C21 C24 H23 H23A CONECT C24 3 N8 O17 C23 CONECT C25 3 N7 O18 C22 CONECT C26 4 N8 C27 H26 H56 CONECT C27 4 C26 H27 H27A H57 CONECT C28 4 N8 C29 H28 H58 CONECT C29 4 C28 H29 H29A H59 CONECT C3' 4 O12 C2' C4' H3' CONECT C30 4 N7 C32 H30 H60 CONECT C31 4 N7 C33 H31 H61 CONECT C32 4 C30 H32 H32A H62 CONECT C33 4 C31 H33 H33A H63 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1 C5' CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HN6 1 N6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H3' 1 C3' CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H54 1 C12 CONECT H55 1 C14 CONECT H56 1 C26 CONECT H57 1 C27 CONECT H58 1 C28 CONECT H59 1 C29 CONECT H60 1 C30 CONECT H61 1 C31 CONECT H62 1 C32 CONECT H63 1 C33 END HET XJS 132 HETNAM XJS 2'-deoxy-5-[9-(3-{[4-(diethylamino)-4-oxobutanoyl]amino HETNAM 2 XJS }propyl)-18-ethyl-5,8,14,17-tetraoxo-4,9,13,18-tetraaza HETNAM 3 XJS icos-1-yn-1-yl]uridine 5'-(tetrahydrogen triphosphate) FORMUL XJS C38 H63 N8 O20 P3 RESIDUE XJX 61 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31C H32C H33C CONECT C4 3 C2 C5 C31 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C28 CONECT C7 3 C6 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C27 CONECT C10 4 N9 C11 H10A H10B CONECT C11 3 C10 C12 C26 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C25 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 C15 C18 C24 CONECT C18 4 N16 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C22 C23 CONECT C22 4 N20 H221 H222 H223 CONECT C23 4 N20 C24 H231 H232 CONECT C24 4 N16 C23 H241 H242 CONECT C25 3 C14 C26 H25 CONECT C26 3 C11 C25 C27 CONECT C27 4 N9 C26 H27A H27B CONECT C28 3 C6 O29 C30 CONECT O29 2 C28 H29 CONECT C30 3 C28 C31 H30 CONECT C31 3 C4 C30 O32 CONECT O32 2 C31 H32 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H5 1 C5 CONECT H10A 1 C10 CONECT H27A 1 C27 CONECT H10B 1 C10 CONECT H27B 1 C27 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H25 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 O29 CONECT H30 1 C30 CONECT H32 1 O32 END HET XJX 61 HETSYN XJX AT13387 HETNAM XJX Onalespib FORMUL XJX C24 H31 N3 O3 RESIDUE XK0 32 CONECT N13 3 C8 H131 H132 CONECT C8 3 N13 N3 S12 CONECT N3 2 C8 C1 CONECT S12 2 C8 C9 CONECT C9 4 S12 C4 H91C H92C CONECT C4 4 C9 C1 H41C H42C CONECT C1 4 N3 C4 C5 C2 CONECT C5 4 C1 H51C H52C H53C CONECT C2 3 C1 C7 C6 CONECT C7 3 C2 C11 H7 CONECT C11 3 C7 C14 H11 CONECT C14 3 C11 O15 C10 CONECT O15 2 C14 C16 CONECT C16 4 O15 H161 H162 H163 CONECT C10 3 C14 C6 H10 CONECT C6 3 C2 C10 H6 CONECT H131 1 N13 CONECT H132 1 N13 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET XK0 32 HETNAM XK0 (4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiaz HETNAM 2 XK0 in-2-amine FORMUL XK0 C12 H16 N2 O1 S1 RESIDUE XK2 84 CONECT C1 3 O1 N2 N7 CONECT O1 1 C1 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 C20 H21A H22A CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 N7 C61 H6 CONECT N7 3 C1 C6 C7 CONECT C7 4 N7 C70 H71A H72 CONECT C20 3 C2 C21 C29 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C29 CONECT C29 3 C20 C28 H29 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C79 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 C73 C77 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C74 C76 H75 CONECT C76 3 C75 C77 H76 CONECT C77 3 C72 C76 C78 CONECT C78 3 C77 C79 H78 CONECT C79 3 C70 C78 H79 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H76 1 C76 CONECT H78 1 C78 CONECT H79 1 C79 END HET XK2 84 HETNAM XK2 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROX HETNAM 2 XK2 Y-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1 HETNAM 3 XK2 ,3-DIAZEPIN-2-ONE FORMUL XK2 C41 H38 N2 O3 RESIDUE XK3 44 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 H021 H022 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 S06 H05 CONECT S06 2 C05 C07 CONECT C07 3 C03 S06 C08 CONECT C08 3 C07 C09 N23 CONECT C09 3 C08 N10 H09 CONECT N10 2 C09 C11 CONECT C11 3 N10 N12 C13 CONECT N12 3 C11 H121 H122 CONECT C13 3 C11 C14 N23 CONECT C14 4 C13 C15 C22 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C21 H17 CONECT C18 3 C17 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 H20 CONECT C21 4 C17 C22 H211 H212 CONECT C22 4 C14 C21 H221 H222 CONECT N23 2 C08 C13 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H09 1 C09 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 O20 END HET XK3 44 HETNAM XK3 4-[3-AMINO-6-(3-ETHYLTHIOPHEN-2-YL)PYRAZIN-2-YL]CYCLOHE HETNAM 2 XK3 XANE-1-CARBOXYLIC ACID FORMUL XK3 C17 H21 N3 O2 S1 RESIDUE XK9 46 CONECT O3 1 N7 CONECT N7 3 O3 O2 C3 CONECT O2 1 N7 CONECT C3 3 N7 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 N1 C5 CONECT N1 3 C4 C8 HA CONECT C8 3 N1 C7 C9 CONECT C7 3 C8 C5 H7 CONECT C5 3 C4 C7 C6 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C9 3 C8 O1 N2 CONECT O1 1 C9 CONECT N2 3 C9 C10 HB CONECT C10 3 N2 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C16 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C16 3 C13 C17 N3 CONECT C17 4 C16 H171 H172 H173 CONECT N3 2 C16 N4 CONECT N4 3 N3 C18 H4 CONECT C18 3 N4 N6 N5 CONECT N6 2 C18 H6A CONECT N5 3 C18 OBC H5 CONECT OBC 2 N5 HBC CONECT H2 1 C2 CONECT H1 1 C1 CONECT HA 1 N1 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HB 1 N2 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H4 1 N4 CONECT H5 1 N5 CONECT HBC 1 OBC CONECT H6A 1 N6 END HET XK9 46 HETNAM XK9 N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl] HETNAM 2 XK9 phenyl}-7-nitro-1H-indole-2-carboxamide FORMUL XK9 C18 H17 N7 O4 RESIDUE XKL 43 CONECT O28 1 C24 CONECT C24 3 O28 N25 C22 CONECT N25 3 C24 C26 H25 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT C22 3 C24 N21 C23 CONECT N21 2 C22 O20 CONECT O20 2 N21 C19 CONECT C23 3 C22 C19 H23 CONECT C19 3 O20 C23 C5 CONECT C5 3 C19 C4 C6 CONECT C4 3 C5 O7 C3 CONECT O7 2 C4 H7 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O8 C1 CONECT O8 2 C2 H8 CONECT C6 3 C5 C1 O9 CONECT C1 3 C2 C6 H1 CONECT O9 2 C6 C10 CONECT C10 3 O9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 N16 C12 CONECT N16 3 C13 O18 O17 CONECT O18 1 N16 CONECT O17 1 N16 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H25 1 N25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H23 1 C23 CONECT H7 1 O7 CONECT H3 1 C3 CONECT H8 1 O8 CONECT H1 1 C1 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 END HET XKL 43 HETNAM XKL 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2- HETNAM 2 XKL oxazole-3-carboxamide FORMUL XKL C18 H15 N3 O7 RESIDUE XL1 9 CONECT CA 4 CB HA1 HA2 HA3 CONECT CB 4 CA SG HB1 HB2 CONECT SG 2 CB HSG CONECT HA1 1 CA CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HSG 1 SG END HET XL1 9 HETNAM XL1 ETHANETHIOL FORMUL XL1 C2 H6 S1 RESIDUE XL2 44 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 F13 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 S07 CONECT C05 3 C04 C06 N09 CONECT C06 3 C01 C05 C10 CONECT S07 2 C04 C08 CONECT C08 3 S07 N09 N14 CONECT N09 2 C05 C08 CONECT C10 3 C06 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 H3 H4 CONECT F13 1 C02 CONECT N14 3 C08 C15 H5 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H6 CONECT C17 3 C16 C18 H7 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H8 CONECT C20 3 C15 C19 H9 CONECT C21 4 C18 C22 N23 H10 CONECT C22 4 C21 H11 H12 H13 CONECT N23 3 C21 C24 C25 CONECT C24 4 N23 H15 H16 H17 CONECT C25 4 N23 H18 H19 H20 CONECT H1 1 C01 CONECT H2 1 C03 CONECT H3 1 N12 CONECT H4 1 N12 CONECT H5 1 N14 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C25 END HET XL2 44 HETNAM XL2 2-({4-[(1R)-1-(dimethylamino)ethyl]phenyl}amino)-6-fluo HETNAM 2 XL2 ro-1,3-benzothiazole-4-carboxamide FORMUL XL2 C18 H19 F1 N4 O1 S1 RESIDUE XL3 12 CONECT CA 4 CB HA HAA HAB CONECT CB 4 CA CC HB HBA CONECT CC 4 CB SG HC HCA CONECT SG 2 CC HSG CONECT HA 1 CA CONECT HAA 1 CA CONECT HAB 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HC 1 CC CONECT HCA 1 CC CONECT HSG 1 SG END HET XL3 12 HETNAM XL3 propane-1-thiol FORMUL XL3 C3 H8 S1 RESIDUE XLC 57 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C1 C9 HN7 CONECT C9 3 N7 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 N17 CONECT C13 3 C12 C14 HC13 CONECT C14 3 C13 C15 HC14 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C11 C15 HC16 CONECT N17 3 C12 C19 HN17 CONECT C19 3 N17 O20 C21 CONECT O20 1 C19 CONECT C21 3 C19 S22 C25 CONECT S22 2 C21 C23 CONECT C23 3 S22 C24 HC23 CONECT C24 3 C23 C25 C26 CONECT C25 3 C21 C24 CL3 CONECT CL3 1 C25 CONECT C26 4 C24 N27 H261 H262 CONECT N27 3 C26 C29 C34 CONECT C29 4 N27 C30 H291 H292 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C33 C35 CONECT C33 4 N31 C34 H331 H332 CONECT C34 4 N27 C33 H341 H342 CONECT C35 4 N31 H351 H352 H353 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HN7 1 N7 CONECT HC13 1 C13 CONECT HC14 1 C14 CONECT HC16 1 C16 CONECT HN17 1 N17 CONECT HC23 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 END HET XLC 57 HETNAM XLC 3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO]CARBONYL HETNAM 2 XLC ]PHENYL]-4-[(4-METHYL-1-PIPERAZINYL)METHYL]-2-THIOPHENE HETNAM 3 XLC CARBOXAMIDE FORMUL XLC C24 H23 Cl3 N4 O2 S1 RESIDUE XLD 56 CONECT C1 3 N2 C6 N7 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 HC3 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT N7 3 C1 C9 HN7 CONECT C9 3 N7 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 N19 CONECT C13 3 C12 C14 O17 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C11 C15 H161 CONECT O17 2 C13 C18 CONECT C18 4 O17 H181 H182 H183 CONECT N19 3 C12 C20 H191 CONECT C20 3 N19 O21 C22 CONECT O21 1 C20 CONECT C22 3 C20 S23 C26 CONECT S23 2 C22 C24 CONECT C24 3 S23 C25 H241 CONECT C25 3 C24 C26 C28 CONECT C26 3 C22 C25 CL3 CONECT CL3 1 C26 CONECT C28 4 C25 N29 H281 H282 CONECT N29 3 C28 C31 C32 CONECT C31 4 N29 H311 H312 H313 CONECT C32 3 N29 N33 O36 CONECT N33 2 C32 C34 CONECT C34 4 N33 C35 H341 H342 CONECT C35 4 C34 O36 H351 H352 CONECT O36 2 C32 C35 CONECT HC3 1 C3 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HN7 1 N7 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 N19 CONECT H241 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 END HET XLD 56 HETNAM XLD 3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO]CA HETNAM 2 XLD RBONYL]-6-METHOXYPHENYL]-4-[[(4,5-DIHYDRO-2-OXAZOLYL)ME HETNAM 3 XLD THYLAMINO]METHYL]-2-THIOPHENECARBOXAMIDE FORMUL XLD C23 H20 Cl3 N5 O4 S1 RESIDUE XLF 20 CONECT O10 2 C4 HO10 CONECT C4 4 O10 C5 C3 H4 CONECT C5 4 C4 O1 H5 H5A CONECT O1 2 C5 C2 CONECT C3 4 C4 O9 C2 H3 CONECT O9 2 C3 HO9 CONECT C2 4 O1 C3 O8 C6 CONECT O8 2 C2 HO8 CONECT C6 4 C2 O7 H6 H6A CONECT O7 2 C6 HO7 CONECT HO10 1 O10 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H3 1 C3 CONECT HO9 1 O9 CONECT HO8 1 O8 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO7 1 O7 END HET XLF 20 HETNAM XLF beta-D-xylulofuranose FORMUL XLF C5 H10 O5 RESIDUE XLI 89 CONECT C 3 O CH3 N CONECT O 1 C CONECT CH3 4 C H1 H2 H3 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N1 CONECT O1 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C1 CA1 H4 CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 SD HG2 HG3 CONECT SD 2 CG1 CE CONECT CE 4 SD HE1 HE2 HE3 CONECT N2 3 C2 CA2 H5 CONECT CA2 4 N2 C3 CB2 HA2 CONECT C3 4 CA2 O3 CM H51 CONECT O3 2 C3 H52 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD11 CD21 HG1 CONECT CD11 4 CG2 HD14 HD15 HD16 CONECT CD21 4 CG2 HD24 HD25 HD26 CONECT CM 4 C3 CA3 HM2 HM3 CONECT CA3 4 CM CB3 C4 HA3 CONECT CB3 4 CA3 HB1 HB23 HB33 CONECT C4 3 CA3 O4 N3 CONECT O4 1 C4 CONECT C11 4 N3 C21 H11 H12 CONECT N3 3 C4 C11 HN2 CONECT C21 4 C11 C31 H21 H22 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 H41 H42 H43 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H4 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG1 CONECT HG3 1 CG1 CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT H5 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG1 1 CG2 CONECT HD14 1 CD11 CONECT HD15 1 CD11 CONECT HD16 1 CD11 CONECT HD24 1 CD21 CONECT HD25 1 CD21 CONECT HD26 1 CD21 CONECT H51 1 C3 CONECT H52 1 O3 CONECT HM2 1 CM CONECT HM3 1 CM CONECT HA3 1 CA3 CONECT HB1 1 CB3 CONECT HB23 1 CB3 CONECT HB33 1 CB3 CONECT H11 1 C11 CONECT H12 1 C11 CONECT HN2 1 N3 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H43 1 C41 END HET XLI 89 HETNAM XLI N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydrox HETNAM 2 XLI y-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide FORMUL XLI C27 H52 N4 O5 S1 RESIDUE XLM 44 CONECT C1 4 C2 O5 O3' H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H5C1 H5C2 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT C1' 4 C2' O1' O5' H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O4' H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C7' 4 O1' H7'1 H7'2 H7'3 CONECT O1' 2 C1' C7' CONECT O2' 2 C2' HD CONECT O3' 2 C1 C3' CONECT O4' 2 C4' HE CONECT O5' 2 C1' C5' CONECT O6' 2 C6' H6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT HA 1 O2 CONECT HB 1 O3 CONECT HC 1 O4 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT HD 1 O2' CONECT HE 1 O4' CONECT H6' 1 O6' END HET XLM 44 HETNAM XLM METHYL 3-O-BETA-D-XYLOPYRANOSYL-ALPHA-D-MANNOPYRANOSIDE FORMUL XLM C12 H22 O10 RESIDUE XLS 20 CONECT C1 3 C2 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET XLS 20 HETNAM XLS D-XYLOSE (LINEAR FORM) FORMUL XLS C5 H10 O5 RESIDUE XLX 37 CONECT O13 1 C12 CONECT C12 3 O13 C11 N8 CONECT C11 4 C12 H1 H2 C9 CONECT N8 3 C12 C7 H4 CONECT C7 4 N8 C6 H5 H6 CONECT C6 4 C7 N1 H7 H8 CONECT N1 3 C6 C2 H9 CONECT C2 3 N1 O15 C3 CONECT O15 1 C2 CONECT C3 4 C2 H10 H11 C1 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H4 1 N8 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 N1 CONECT H10 1 C3 CONECT H11 1 C3 CONECT C1 4 C3 C4 H3 H12 CONECT C4 3 C1 O2 O1 CONECT O2 1 C4 CONECT O1 2 C4 H13 CONECT C9 4 C11 C10 H14 H15 CONECT C10 4 C9 C13 H16 H17 CONECT C13 3 C10 O4 O3 CONECT O4 2 C13 H18 CONECT O3 1 C13 CONECT H3 1 C1 CONECT H12 1 C1 CONECT H13 1 O1 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 O4 END HET XLX 37 HETSYN XLX 1,2-bis(maleimido)ethane, hydrolyzed open form HETNAM XLX 4,4'-(ethylenediimino)bis[4-oxobutyrate] FORMUL XLX C11 H18 N2 O6 RESIDUE XM1 51 CONECT C1 3 C2 N8 N11 CONECT CL1 1 C25 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N6 H4 CONECT N5 3 C21 HN5 HN5A CONECT N6 3 C4 C7 HN6 CONECT C7 3 C2 N6 N10 CONECT N8 2 C1 C9 CONECT C9 3 N8 N10 H9 CONECT N10 2 C7 C9 CONECT N11 3 C1 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 N11 C15 H16 H16A CONECT C17 3 N14 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 C21 H19 CONECT C20 4 C19 C22 H20 H20A CONECT C21 4 N5 C19 H21 H21A CONECT C22 3 C20 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 CL1 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN6 1 N6 END HET XM1 51 HETNAM XM1 (2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]py HETNAM 2 XM1 rimidin-4-yl)piperazin-1-yl]propan-1-amine FORMUL XM1 C20 H23 Cl1 N6 O1 RESIDUE XM5 28 CONECT O15 1 C9 CONECT C9 3 O15 N10 C8 CONECT N10 3 C9 C14 C3 CONECT C14 4 N10 H14 H14A H14B CONECT C3 3 N10 C4 C2 CONECT C4 3 C3 C5 O11 CONECT C5 3 C4 O13 C6 CONECT O13 2 C5 C12 CONECT C12 4 O13 O11 H12 H12A CONECT O11 2 C4 C12 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 C7 CONECT C7 3 C2 C8 O16 CONECT C8 3 C9 C7 H8 CONECT O16 2 C7 C17 CONECT C17 4 O16 H17 H17A H17B CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET XM5 28 HETNAM XM5 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one FORMUL XM5 C12 H11 N1 O4 RESIDUE XMA 67 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C5 S12 CONECT C3 3 C4 C6 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C1 C3 C8 CONECT CL7 1 C11 CONECT C8 3 C6 C10 H8 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 CL7 C9 C10 CONECT S12 4 C2 O13 O14 N18 CONECT O13 1 S12 CONECT O14 1 S12 CONECT C15 3 O16 C17 N24 CONECT O16 1 C15 CONECT C17 4 C15 N18 H171 H172 CONECT N18 3 S12 C17 C23 CONECT C19 4 C20 C23 N24 O34 CONECT C20 4 C19 O21 H201 H202 CONECT O21 2 C20 C22 CONECT C22 4 O21 H221 H222 H223 CONECT C23 4 N18 C19 H231 H232 CONECT N24 3 C15 C19 C25 CONECT C25 4 N24 C33 H251 H252 CONECT C26 3 C29 N36 H26 CONECT N27 3 C28 C30 C32 CONECT C28 3 N27 C29 C31 CONECT C29 3 C26 C28 H29 CONECT C30 4 N27 C35 H301 H302 CONECT C31 3 C28 C37 H31 CONECT C32 4 N27 C38 H321 H322 CONECT C33 4 C25 O34 C35 C38 CONECT O34 2 C19 C33 CONECT C35 4 C30 C33 H351 H352 CONECT N36 2 C26 C37 CONECT C37 3 C31 N36 H37 CONECT C38 4 C32 C33 H381 H382 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 END HET XMA 67 HETNAM XMA (-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A- HETNAM 2 XMA (METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,2-A HETNAM 3 XMA ]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE FORMUL XMA C27 H29 Cl1 N4 O5 S1 RESIDUE XMB 75 CONECT C1 3 O2 N3 C25 CONECT O2 1 C1 CONECT N3 3 C1 C4 C9 CONECT C4 4 N3 C5 H41 H42 CONECT C5 4 C4 S6 H51 H52 CONECT S6 4 C5 O7 O8 C10 CONECT O7 1 S6 CONECT O8 1 S6 CONECT C9 4 N3 C10 H91 H92 CONECT C10 4 S6 C9 H101 H102 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C15 S22 CONECT C13 3 C14 C16 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C12 C14 H15 CONECT C16 3 C11 C13 C17 CONECT C17 3 C16 C19 H17 CONECT C18 3 C13 C20 H18 CONECT C19 3 C17 C20 H19 CONECT C20 3 C18 C19 CL21 CONECT CL21 1 C20 CONECT S22 4 C12 O23 N24 O28 CONECT O23 1 S22 CONECT N24 3 S22 C26 H24 CONECT C25 4 C1 C26 N27 H25 CONECT C26 4 N24 C25 H261 H262 CONECT N27 3 C25 C29 H27 CONECT O28 1 S22 CONECT C29 4 N27 C37 H291 H292 CONECT C30 3 C33 N39 H30 CONECT N31 3 C32 C34 C36 CONECT C32 3 N31 C33 C35 CONECT C33 3 C30 C32 H33 CONECT C34 4 N31 C38 H341 H342 CONECT C35 3 C32 C40 H35 CONECT C36 4 N31 C41 H361 H362 CONECT C37 4 C29 C38 C41 H37 CONECT C38 4 C34 C37 H381 H382 CONECT N39 2 C30 C40 CONECT C40 3 C35 N39 H40 CONECT C41 4 C36 C37 H411 H412 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 N24 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H37 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 END HET XMB 75 HETNAM XMB 4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-1- HETNAM 2 XMB OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO]PRO HETNAM 3 XMB PYL]-THIOMORPHOLINE-1,1-DIOXIDE FORMUL XMB C28 H34 Cl1 N5 O5 S2 RESIDUE XMC 76 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C5 S12 CONECT C3 3 C4 C6 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C1 C3 C8 CONECT CL7 1 C11 CONECT C8 3 C6 C10 H8 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 CL7 C9 C10 CONECT S12 4 C2 O13 N17 O29 CONECT O13 1 S12 CONECT C14 3 O15 C16 N28 CONECT O15 1 C14 CONECT C16 4 C14 N17 H161 H162 CONECT N17 3 S12 C16 C27 CONECT C18 4 C19 C27 N28 H18 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C25 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 O24 H231 H232 CONECT O24 2 C23 C26 CONECT C25 4 N21 C26 H251 H252 CONECT C26 4 O24 C25 H261 H262 CONECT C27 4 N17 C18 H271 H272 CONECT N28 3 C14 C18 C30 CONECT O29 1 S12 CONECT C30 4 N28 C38 H301 H302 CONECT C31 3 C34 N40 H31 CONECT N32 3 C33 C35 C37 CONECT C33 3 N32 C34 C36 CONECT C34 3 C31 C33 H34 CONECT C35 4 N32 C39 H351 H352 CONECT C36 3 C33 C41 H36 CONECT C37 4 N32 C42 H371 H372 CONECT C38 4 C30 C39 C42 H38 CONECT C39 4 C35 C38 H391 H392 CONECT N40 2 C31 C41 CONECT C41 3 C36 N40 H41 CONECT C42 4 C37 C38 H421 H422 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 END HET XMC 76 HETNAM XMC 4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-( HETNAM 2 XMC 4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]CARBON HETNAM 3 XMC YL]MORPHOLINE FORMUL XMC C30 H34 Cl1 N5 O5 S1 RESIDUE XMD 70 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C5 S12 CONECT C3 3 C4 C6 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C1 C3 C8 CONECT CL7 1 C11 CONECT C8 3 C6 C10 H8 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 CL7 C9 C10 CONECT S12 4 C2 O13 N21 O26 CONECT O13 1 S12 CONECT C14 4 C15 C20 N25 H14 CONECT C15 3 C14 O16 O19 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C15 CONECT C20 4 C14 N21 H201 H202 CONECT N21 3 S12 C20 C24 CONECT C22 3 O23 C24 N25 CONECT O23 1 C22 CONECT C24 4 N21 C22 H241 H242 CONECT N25 3 C14 C22 C27 CONECT O26 1 S12 CONECT C27 4 N25 C35 H271 H272 CONECT C28 3 C31 N37 H28 CONECT N29 3 C30 C32 C34 CONECT C30 3 N29 C31 C33 CONECT C31 3 C28 C30 H31 CONECT C32 4 N29 C36 H321 H322 CONECT C33 3 C30 C38 H33 CONECT C34 4 N29 C39 H341 H342 CONECT C35 4 C27 C36 C39 H35 CONECT C36 4 C32 C35 H361 H362 CONECT N37 2 C28 C38 CONECT C38 3 C33 N37 H38 CONECT C39 4 C34 C35 H391 H392 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 END HET XMD 70 HETNAM XMD (2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1- HETNAM 2 XMD (4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXY HETNAM 3 XMD LIC ACID ETHYL ESTER FORMUL XMD C28 H31 Cl1 N4 O5 S1 RESIDUE XME 65 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C5 S12 CONECT C3 3 C4 C6 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C1 C3 C8 CONECT CL7 1 C11 CONECT C8 3 C6 C10 H8 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 CL7 C9 C10 CONECT S12 4 C2 O13 N17 O21 CONECT O13 1 S12 CONECT C14 3 O15 C16 N20 CONECT O15 1 C14 CONECT C16 4 C14 N17 H161 H162 CONECT N17 3 S12 C16 C19 CONECT C18 4 C19 N20 H181 H182 CONECT C19 4 N17 C18 H191 H192 CONECT N20 3 C14 C18 C22 CONECT O21 1 S12 CONECT C22 4 N20 C30 H221 H222 CONECT C23 3 C26 N35 H23 CONECT N24 3 C25 C27 C29 CONECT C25 3 N24 C26 C28 CONECT C26 3 C23 C25 H26 CONECT C27 4 N24 C34 H271 H272 CONECT C28 3 C25 C36 H28 CONECT C29 4 N24 C37 H291 H292 CONECT C30 4 C22 C31 C34 C37 CONECT C31 3 C30 N32 H31 CONECT N32 2 C31 O33 CONECT O33 2 N32 H33 CONECT C34 4 C27 C30 H341 H342 CONECT N35 2 C23 C36 CONECT C36 3 C28 N35 H36 CONECT C37 4 C29 C30 H371 H372 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 C31 CONECT H33 1 O33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 END HET XME 65 HETNAM XME 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYIMIN HETNAM 2 XME OMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINO HETNAM 3 XME NE FORMUL XME C26 H28 Cl1 N5 O4 S1 RESIDUE XMF 65 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C5 S12 CONECT C3 3 C4 C6 C9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C1 C3 C8 CONECT CL7 1 C11 CONECT C8 3 C6 C10 H18 CONECT C9 3 C3 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 CL7 C9 C10 CONECT S12 4 C2 O13 N16 O21 CONECT O13 1 S12 CONECT C14 4 C15 N20 H141 H142 CONECT C15 4 C14 N16 H151 H152 CONECT N16 3 S12 C15 C19 CONECT C17 3 O18 C19 N20 CONECT O18 1 C17 CONECT C19 4 N16 C17 H191 H192 CONECT N20 3 C14 C17 C22 CONECT O21 1 S12 CONECT C22 4 N20 C30 H221 H222 CONECT C23 3 C26 N34 H23 CONECT N24 3 C25 C27 C29 CONECT C25 3 N24 C26 C28 CONECT C26 3 C23 C25 H26 CONECT C27 4 N24 C33 H271 H272 CONECT C28 3 C25 C35 H28 CONECT C29 4 N24 C36 H291 H292 CONECT C30 4 C22 C31 C33 C36 CONECT C31 4 C30 O32 H311 H312 CONECT O32 2 C31 H32 CONECT C33 4 C27 C30 H331 H332 CONECT N34 2 C23 C35 CONECT C35 3 C28 N34 H35 CONECT C36 4 C29 C30 H361 H362 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H18 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 O32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 END HET XMF 65 HETNAM XMF 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYMETH HETNAM 2 XMF YL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE FORMUL XMF C26 H29 Cl1 N4 O4 S1 RESIDUE XMG 65 CONECT C1 4 N9 C32 H11A H12 CONECT S2 4 O3 N6 O10 C12 CONECT O3 1 S2 CONECT C4 4 C5 N9 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 S2 C5 C8 CONECT C7 4 C8 N9 C22 H7 CONECT C8 4 N6 C7 H81 H82 CONECT N9 3 C1 C4 C7 CONECT O10 1 S2 CONECT C11 3 C12 C16 H11 CONECT C12 3 S2 C11 C15 CONECT C13 3 C14 C16 C19 CONECT C14 3 C13 C15 H14 CONECT C15 3 C12 C14 H15 CONECT C16 3 C11 C13 C18 CONECT CL17 1 C21 CONECT C18 3 C16 C20 H18 CONECT C19 3 C13 C21 H19 CONECT C20 3 C18 C21 H20 CONECT C21 3 CL17 C19 C20 CONECT C22 3 C7 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 H24 CONECT C25 3 C28 N34 H25 CONECT N26 3 C27 C29 C31 CONECT C27 3 N26 C28 C30 CONECT C28 3 C25 C27 H28 CONECT C29 4 N26 C33 H291 H292 CONECT C30 3 C27 C35 H30 CONECT C31 4 N26 C36 H311 H312 CONECT C32 4 C1 C33 C36 H32 CONECT C33 4 C29 C32 H331 H332 CONECT N34 2 C25 C35 CONECT C35 3 C30 N34 H35 CONECT C36 4 C31 C32 H361 H362 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 O24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H35 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 END HET XMG 65 HETNAM XMG 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINY HETNAM 2 XMG L)-4-PIPERIDINYL] METHYL]-2-PIPERAZINECARBOXYLIC ACID FORMUL XMG C26 H29 Cl1 N4 O4 S1 RESIDUE XMH 71 CONECT C1 4 C9 N21 H11 H12A CONECT C2 3 C5 N11 H2 CONECT N3 3 C4 C6 C8 CONECT C4 3 N3 C5 C7 CONECT C5 3 C2 C4 H5 CONECT C6 4 N3 C10 H61 H62 CONECT C7 3 C4 C12 H7 CONECT C8 4 N3 C13 H81 H82 CONECT C9 4 C1 C10 C13 H9 CONECT C10 4 C6 C9 H101 H102 CONECT N11 2 C2 C12 CONECT C12 3 C7 N11 H12 CONECT C13 4 C8 C9 H131 H132 CONECT S14 4 O15 N18 O22 C24 CONECT O15 1 S14 CONECT C16 4 C17 N21 C34 H16 CONECT C17 4 C16 N18 H171 H172 CONECT N18 3 S14 C17 C20 CONECT C19 4 C20 N21 H191 H192 CONECT C20 4 N18 C19 H201 H202 CONECT N21 3 C1 C16 C19 CONECT O22 1 S14 CONECT C23 3 C24 C28 H23 CONECT C24 3 S14 C23 C27 CONECT C25 3 C26 C28 C31 CONECT C26 3 C25 C27 H26 CONECT C27 3 C24 C26 H27 CONECT C28 3 C23 C25 C30 CONECT CL29 1 C33 CONECT C30 3 C28 C32 H30 CONECT C31 3 C25 C33 H31 CONECT C32 3 C30 C33 H32 CONECT C33 3 CL29 C31 C32 CONECT C34 3 C16 O35 O38 CONECT O35 2 C34 C36 CONECT C36 4 O35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT O38 1 C34 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET XMH 71 HETNAM XMH 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINY HETNAM 2 XMH L)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ET HETNAM 3 XMH HYL ESTER FORMUL XMH C28 H33 Cl1 N4 O4 S1 RESIDUE XMI 61 CONECT S1 4 O2 N6 O10 C25 CONECT O2 1 S1 CONECT C3 3 O4 C5 N9 CONECT O4 1 C3 CONECT C5 4 C3 N6 H51 H52 CONECT N6 3 S1 C5 C8 CONECT C7 4 C8 N9 H71 H72 CONECT C8 4 N6 C7 H81 H82 CONECT N9 3 C3 C7 C11 CONECT O10 1 S1 CONECT C11 4 N9 C19 H111 H112 CONECT C12 3 C15 N21 H12 CONECT N13 3 C14 C16 C18 CONECT C14 3 N13 C15 C17 CONECT C15 3 C12 C14 H15 CONECT C16 4 N13 C20 H161 H162 CONECT C17 3 C14 C22 H17 CONECT C18 4 N13 C23 H181 H182 CONECT C19 4 C11 C20 C23 H19 CONECT C20 4 C16 C19 H201 H202 CONECT N21 2 C12 C22 CONECT C22 3 C17 N21 H22 CONECT C23 4 C18 C19 H231 H232 CONECT C24 3 C25 C29 H24 CONECT C25 3 S1 C24 C28 CONECT C26 3 C27 C29 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C25 C27 H28 CONECT C29 3 C24 C26 C31 CONECT CL30 1 C34 CONECT C31 3 C29 C33 H31 CONECT C32 3 C26 C34 H32 CONECT C33 3 C31 C34 H33 CONECT C34 3 CL30 C32 C33 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET XMI 61 HETNAM XMI 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINY HETNAM 2 XMI L)-4-PIPERIDINYL]METHYL]PIPERAZINONE FORMUL XMI C25 H27 Cl1 N4 O3 S1 RESIDUE XMJ 59 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 S4 H2 CONECT C3 3 C5 C15 H3 CONECT S4 4 C2 O7 N11 O19 CONECT C5 3 C1 C3 C12 CONECT CL6 1 C18 CONECT O7 1 S4 CONECT C8 3 O9 C10 N16 CONECT O9 1 C8 CONECT C10 4 C8 N11 H101 H102 CONECT N11 3 S4 C10 C14 CONECT C12 3 C5 C17 H12 CONECT C13 4 C14 N16 H131 H132 CONECT C14 4 N11 C13 H141 H142 CONECT C15 3 C3 C18 H15 CONECT N16 3 C8 C13 C20 CONECT C17 3 C12 C18 H17 CONECT C18 3 CL6 C15 C17 CONECT O19 1 S4 CONECT C20 4 N16 C28 H201 H202 CONECT C21 3 C24 N30 H21 CONECT N22 3 C23 C25 C27 CONECT C23 3 N22 C24 C26 CONECT C24 3 C21 C23 H24 CONECT C25 4 N22 C29 H251 H252 CONECT C26 3 C23 C31 H26 CONECT C27 4 N22 C32 H271 H272 CONECT C28 4 C20 C29 C32 H28 CONECT C29 4 C25 C28 H291 H292 CONECT N30 2 C21 C31 CONECT C31 3 C26 N30 H31 CONECT C32 4 C27 C28 H321 H322 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 END HET XMJ 59 HETNAM XMJ 4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-P HETNAM 2 XMJ YRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE FORMUL XMJ C23 H27 Cl1 N4 O3 S1 RESIDUE XMK 60 CONECT C1 4 C9 N28 H11 H12A CONECT C2 3 C5 N11 H2 CONECT N3 3 C4 C6 C8 CONECT C4 3 N3 C5 C7 CONECT C5 3 C2 C4 H5 CONECT C6 4 N3 C10 H61 H62 CONECT C7 3 C4 C12 H7 CONECT C8 4 N3 C13 H81 H82 CONECT C9 4 C1 C10 C13 H9 CONECT C10 4 C6 C9 H101 H102 CONECT N11 2 C2 C12 CONECT C12 3 C7 N11 H12 CONECT C13 4 C8 C9 H131 H132 CONECT C14 3 C15 C18 H14 CONECT C15 3 C14 S17 H15 CONECT C16 3 C18 C27 H16 CONECT S17 4 C15 O20 N23 O31 CONECT C18 3 C14 C16 C24 CONECT CL19 1 C30 CONECT O20 1 S17 CONECT C21 4 C22 N28 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 S17 C22 C26 CONECT C24 3 C18 C29 H24 CONECT C25 4 C26 N28 H251 H252 CONECT C26 4 N23 C25 H261 H262 CONECT C27 3 C16 C30 H27 CONECT N28 3 C1 C21 C25 CONECT C29 3 C24 C30 H29 CONECT C30 3 CL19 C27 C29 CONECT O31 1 S17 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 END HET XMK 60 HETNAM XMK 1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-P HETNAM 2 XMK YRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE FORMUL XMK C23 H29 Cl1 N4 O2 S1 RESIDUE XMM 38 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 C1 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C11 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 N1 C12 CONECT N1 3 C9 C11 HN1 CONECT C11 3 C7 N1 H11 CONECT C10 3 C8 CL C13 CONECT CL 1 C10 CONECT C13 3 C10 BR C14 CONECT BR 1 C13 CONECT C14 3 C13 C12 H14 CONECT C12 3 C9 C14 H12 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 END HET XMM 38 HETSYN XMM (5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE HETNAM XMM (2R,3S,4S,5S,6R)-2-(5-BROMO-4-CHLORO-1H-INDOL-3-YLOXY)- HETNAM 2 XMM TETRAHYDRO-6-(HYDROXYMETHYL)-2H-PYRAN-3,4,5-TRIOL FORMUL XMM C14 H15 Br1 Cl1 N1 O6 RESIDUE XMP 38 CONECT P 4 O1P O2P O5' O3P CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT O5' 2 P C5' CONECT O3P 1 P CONECT C5' 4 O5' C4' H5'2 H5'1 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 3 C4 C2 H3 CONECT N1 3 C2 C6 H1 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 3 C5 C8 H7 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H2O1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3O1 CONECT HOP1 1 O1P CONECT HOP2 1 O2P CONECT H5'2 1 C5' CONECT H5'1 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H1 1 N1 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2O1 1 O2' CONECT H3' 1 C3' CONECT H3O1 1 O3' END HET XMP 38 HETSYN XMP 5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE HETNAM XMP XANTHOSINE-5'-MONOPHOSPHATE FORMUL XMP C10 H14 N4 O9 P1 1+ RESIDUE XMQ 59 CONECT CAP 4 CAN NBB HAP1 HAP2 CONECT CAN 4 CAP NBA HAN1 HAN2 CONECT NBA 3 CAN CAC CAO CONECT CAC 4 NBA HAC1 HAC2 HAC3 CONECT CAO 4 NBA CAQ HAO1 HAO2 CONECT CAQ 4 CAO NBB HAQ1 HAQ2 CONECT NBB 3 CAP CAQ CAM CONECT CAM 4 NBB CAK HAM1 HAM2 CONECT CAK 4 CAM CAL HAK1 HAK2 CONECT CAL 4 CAK CAU HAL1 HAL2 CONECT CAU 3 CAL CAJ CAI CONECT CAJ 3 CAU CAW HAJ CONECT CAW 3 CAJ CLH CAZ CONECT CLH 1 CAW CONECT CAI 3 CAU CAV HAI CONECT CAV 3 CAI CLG CAZ CONECT CLG 1 CAV CONECT CAZ 3 CAW CAV SBD CONECT SBD 4 CAZ OAE OAF NAS CONECT OAE 1 SBD CONECT OAF 1 SBD CONECT NAS 3 SBD CAY HAS CONECT CAY 3 NAS CAX CAT CONECT CAX 3 CAY CAB NBC CONECT CAB 4 CAX HAB1 HAB2 HAB3 CONECT NBC 3 CAX CAD NAR CONECT CAD 4 NBC HAD1 HAD2 HAD3 CONECT NAR 2 NBC CAT CONECT CAT 3 CAY NAR CAA CONECT CAA 4 CAT HAA1 HAA2 HAA3 CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAS 1 NAS CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET XMQ 59 HETNAM XMQ 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1, HETNAM 2 XMQ 3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide FORMUL XMQ C20 H29 Cl2 N5 O2 S1 RESIDUE XN1 95 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 H81 H82 CONECT C9 4 N1 C8 H91 H92 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 O2 C12 H11 CONECT O2 2 C11 HO2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 C37 H141 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C22 4 N4 C23 C30 H22 CONECT C23 4 C22 O4 C24 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C22 C25 C29 CONECT C31 4 N1 C32 H311 H312 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 N5 H33 CONECT N5 2 C33 C34 CONECT C34 3 N5 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C32 C35 H36 CONECT C37 4 C14 H371 H372 H373 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET XN1 95 HETSYN XN1 ANALOGUE OF INDINAVIR HETNAM XN1 N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONY HETNAM 2 XN1 L)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLE HETNAM 3 XN1 THYL)-PENTANAMIDE FORMUL XN1 C37 H49 N5 O4 RESIDUE XN2 99 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 H81 H82 CONECT C9 4 N1 C8 H91 H92 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 O2 C12 H11 CONECT O2 2 C11 HO2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 C39 H141 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C22 4 N4 C23 C30 H22 CONECT C23 4 C22 O4 C24 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C22 C25 C29 CONECT C31 4 N1 C32 H311 H312 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C37 H33 CONECT C34 3 C35 O5 C37 CONECT C35 3 C34 C36 O6 CONECT C36 3 C32 C35 H36 CONECT O5 2 C34 C38 CONECT C38 4 O5 O6 H381 H382 CONECT O6 2 C35 C38 CONECT C37 3 C33 C34 H37 CONECT C39 4 C14 H391 H392 H393 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H37 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 END HET XN2 99 HETSYN XN2 ANALOGUE OF INDINAVIR DRUG HETNAM XN2 N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONY HETNAM 2 XN2 L)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY HETNAM 3 XN2 -2-(1-PHENYLETHYL)-PENTANAMIDE FORMUL XN2 C39 H50 N4 O6 RESIDUE XN3 96 CONECT N1 3 C1 C9 C31 CONECT C1 4 N1 C2 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 N2 C5 C6 C7 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT C7 4 C4 H71 H72 H73 CONECT N3 3 C2 C8 C10 CONECT C8 4 N3 C9 H81 H82 CONECT C9 4 N1 C8 H91 H92 CONECT C10 4 N3 C11 H101 H102 CONECT C11 4 C10 O2 C12 H11 CONECT O2 2 C11 HO2 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C22 4 N4 C23 C30 H22 CONECT C23 4 C22 O4 C24 H23 CONECT O4 2 C23 HO4 CONECT C24 4 C23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C22 C25 C29 CONECT C31 4 N1 C32 H311 H312 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C37 H33 CONECT C34 3 C35 O5 C37 CONECT C35 3 C34 C36 O6 CONECT C36 3 C32 C35 H36 CONECT O5 2 C34 C38 CONECT C38 4 O5 O6 H381 H382 CONECT O6 2 C35 C38 CONECT C37 3 C33 C34 H37 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT HO2 1 O2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN4 1 N4 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO4 1 O4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H37 1 C37 END HET XN3 96 HETSYN XN3 ANALOGUE OF INDINAVIR DRUG HETNAM XN3 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAM HETNAM 2 XN3 INOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO] HETNAM 3 XN3 -4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE FORMUL XN3 C38 H48 N4 O6 RESIDUE XNA 55 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 N08 CONECT N08 3 C07 C09 HN08 CONECT C09 3 N08 N10 C18 CONECT N10 2 C09 C11 CONECT C11 3 N10 N12 N24 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 C18 CONECT C14 3 C13 N15 N19 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 C09 C13 N17 CONECT N19 3 C14 C20 HN19 CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C20 C22 C23 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C21 C22 H23 H23A CONECT N24 3 C11 C25 C29 CONECT C25 4 N24 C26 H25 H25A CONECT C26 4 C25 N27 H26 H26A CONECT N27 3 C26 C28 HN27 CONECT C28 4 N27 C29 H28 H28A CONECT C29 4 N24 C28 H29 H29A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT HN08 1 N08 CONECT H16 1 C16 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 END HET XNA 55 HETNAM XNA N~8~-(cyclopropylmethyl)-N~4~-(2-methylphenyl)-2-(piper HETNAM 2 XNA azin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine FORMUL XNA C21 H26 N8 RESIDUE XNB 56 CONECT C01 4 S02 H01 H01A H01B CONECT S02 2 C01 C03 CONECT C03 3 S02 C04 C08 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C03 C07 N09 CONECT N09 3 C08 C10 HN09 CONECT C10 3 N09 N11 C19 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N25 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 N16 N20 CONECT N16 2 C15 C17 CONECT C17 3 N16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 C10 C14 N18 CONECT N20 3 C15 C21 HN20 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C22 C23 H24 H24A CONECT N25 3 C12 C26 C30 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 N28 H27 H27A CONECT N28 3 C27 C29 HN28 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 N25 C29 H30 H30A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT HN09 1 N09 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN28 1 N28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 END HET XNB 56 HETNAM XNB N~8~-(cyclopropylmethyl)-N~4~-[2-(methylsulfanyl)phenyl HETNAM 2 XNB ]-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diami HETNAM 3 XNB ne FORMUL XNB C21 H26 N8 S1 RESIDUE XNC 76 CONECT O35 1 C16 CONECT C16 3 O35 C17 N7 CONECT C17 3 C16 C43 N39 CONECT C43 3 C17 C42 H43 CONECT C42 3 C43 C41 H42 CONECT C41 3 C42 C40 H41 CONECT C40 3 C41 C44 N39 CONECT C44 4 C40 H44 H44A H44B CONECT N39 2 C17 C40 CONECT N7 3 C16 C4 C8 CONECT C4 3 N7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C8 4 N7 C9 C18 H8 CONECT C9 3 C8 S12 C10 CONECT S12 4 C9 O32 O33 C13 CONECT O32 1 S12 CONECT O33 1 S12 CONECT C13 4 S12 C14 H13 H13A CONECT C14 4 C13 C37 C38 C15 CONECT C37 4 C14 H37 H37A H37B CONECT C38 4 C14 H38 H38A H38B CONECT C15 4 C14 C10 H15 H15A CONECT C10 3 C9 C15 N11 CONECT N11 3 C10 C5 HN11 CONECT C5 3 C4 N11 C6 CONECT C6 3 C5 O36 C1 CONECT O36 2 C6 HO36 CONECT C1 3 C2 C6 H1 CONECT C18 3 C8 C23 C19 CONECT C23 3 C18 F34 C22 CONECT F34 1 C23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 O24 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 H19 CONECT O24 2 C21 C25 CONECT C25 4 O24 C26 H25 H25A CONECT C26 3 C25 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT H43 1 C43 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN11 1 N11 CONECT HO36 1 O36 CONECT H1 1 C1 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 END HET XNC 76 HETNAM XNC (11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10 HETNAM 2 XNC -[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahyd HETNAM 3 XNC rothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide FORMUL XNC C34 H32 F1 N3 O5 S1 RESIDUE XND 52 CONECT CL29 1 C22 CONECT C22 3 CL29 C21 C23 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 CL28 C16 CONECT CL28 1 C20 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C16 H24 CONECT C16 3 C20 C24 C11 CONECT C11 4 C16 C5 N10 H11 CONECT C5 3 C11 C6 C4 CONECT C6 3 C5 O25 C1 CONECT O25 1 C6 CONECT C1 4 C6 C2 H1 H1A CONECT N10 3 C11 C17 C9 CONECT C17 3 N10 C19 O18 CONECT C19 4 C17 H19 H19A H19B CONECT O18 1 C17 CONECT C9 3 N10 C15 C8 CONECT C15 3 C9 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 O30 C8 CONECT O30 2 C12 HO30 CONECT C8 3 C9 C12 N7 CONECT N7 3 C8 C4 HN7 CONECT C4 3 C5 N7 C3 CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C1 C3 C27 C26 CONECT C27 4 C2 H27 H27A H27B CONECT C26 4 C2 H26 H26A H26B CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HO30 1 O30 CONECT HN7 1 N7 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET XND 52 HETNAM XND (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-d HETNAM 2 XND imethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]dia HETNAM 3 XND zepin-1-one FORMUL XND C23 H22 Cl2 N2 O3 RESIDUE XNI 65 CONECT C1 4 C2 C6 H1 H1A CONECT C2 4 C1 C3 C34 C35 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C11 CONECT C6 3 C1 C5 O33 CONECT C8 3 C12 C9 N7 CONECT N10 3 C11 C17 C9 CONECT C11 4 C5 N10 C16 H11 CONECT C12 3 C8 C13 H12 CONECT C15 3 C9 C14 H15 CONECT C16 3 C11 C24 C20 CONECT C17 3 N10 C19 O18 CONECT C19 4 C17 H19 H19A H19B CONECT C21 3 CL36 C20 C22 CONECT C23 3 C24 C22 H23 CONECT C24 3 C16 C23 H24 CONECT O25 2 C22 C26 CONECT C27 3 C32 C26 C28 CONECT C30 3 C31 C29 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT C34 4 C2 H34 H34A H34B CONECT C35 4 C2 H35 H35A H35B CONECT CL36 1 C21 CONECT C20 3 C16 C21 H20 CONECT C22 3 C21 C23 O25 CONECT C26 4 O25 C27 H26 H26A CONECT C29 3 C30 C28 H29 CONECT C28 3 C27 C29 H28 CONECT O33 1 C6 CONECT O18 1 C17 CONECT C9 3 C8 N10 C15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT N7 3 C4 C8 HN7 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN7 1 N7 END HET XNI 65 HETNAM XNI (11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-d HETNAM 2 XNI imethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]dia HETNAM 3 XNI zepin-1-one FORMUL XNI C30 H29 Cl1 N2 O3 RESIDUE XNM 55 CONECT CLAA 1 CAB CONECT CAB 3 CLAA CAC CAE CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAG HAD CONECT CAE 3 CAB CAF HAE CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAD CAF CAH CONECT CAH 3 CAG NAI CAP CONECT NAI 2 CAH CAJ CONECT CAJ 3 NAI NAK NAR CONECT NAK 3 CAJ CAL HNAK CONECT CAL 3 NAK CAM CAS CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAU HAN CONECT OAO 1 CAV CONECT CAP 3 CAH CAQ HAP CONECT CAQ 3 CAP NAR HAQ CONECT NAR 2 CAJ CAQ CONECT CAS 3 CAL CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAN CAT CAV CONECT CAV 3 OAO CAU NAW CONECT NAW 3 CAV CAX CAZ CONECT CAX 4 NAW CAY HAX HAXA CONECT CAY 4 CAX NBB HAY HAYA CONECT CAZ 4 NAW CBA HAZ HAZA CONECT CBA 4 CAZ NBB HBA HBAA CONECT NBB 3 CAY CBA CBC CONECT CBC 4 NBB CBD HBC HBCA CONECT CBD 4 CBC OBE HBD HBDA CONECT OBE 2 CBD HOBE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HNAK 1 NAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HOBE 1 OBE END HET XNM 55 HETNAM XNM (4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-( HETNAM 2 XNM 2-hydroxyethyl)piperazin-1-yl]methanone FORMUL XNM C23 H24 Cl1 N5 O2 RESIDUE XNN 57 CONECT C01 4 S02 H01 H01A H01B CONECT S02 2 C01 C03 CONECT C03 3 S02 C04 C08 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C03 C07 N09 CONECT N09 3 C08 C10 HN09 CONECT C10 3 N09 N11 C19 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N25 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 N16 N20 CONECT N16 2 C15 C17 CONECT C17 3 N16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 C10 C14 N18 CONECT N20 3 C15 C21 HN20 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C22 C23 H24 H24A CONECT N25 3 C12 C26 C31 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C26 C28 C30 C31 CONECT C28 4 C27 N29 H28 H28A CONECT N29 3 C28 C30 HN29 CONECT C30 4 C27 N29 H30 H30A CONECT C31 4 N25 C27 H31 H31A CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT HN09 1 N09 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 END HET XNN 57 HETNAM XNN N~8~-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]hept-2-y HETNAM 2 XNN l)-N~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimi HETNAM 3 XNN dine-4,8-diamine FORMUL XNN C22 H26 N8 S1 RESIDUE XNS 54 CONECT C14 4 C15 C13 H141 H142 CONECT O7 1 C15 CONECT C15 3 C14 O7 O8 CONECT O8 2 C15 C16 CONECT C16 4 O8 H161 H162 H163 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 C8 H91C H92C CONECT C8 4 C9 C7 H81C H82C CONECT C7 4 C8 O1 H71C H72C CONECT O1 2 C7 C1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HA CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HC CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61C H62C CONECT O6 2 C6 H6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O2 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H4 1 C4 CONECT HC 1 O4 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H6 1 O6 END HET XNS 54 HETNAM XNS METHYL ESTER OCTYL ALPHA-1O-D-MANNOPYRANNOSIDE FORMUL XNS C16 H30 O8 RESIDUE XNV 69 CONECT C01 4 C02 H01 H01A H01B CONECT C02 4 C01 O03 H02 H02A CONECT O03 2 C02 C04 CONECT C04 3 O03 C05 O38 CONECT C05 4 C04 C06 H05 H05A CONECT C06 4 C05 C07 H06 H06A CONECT C07 4 C06 N08 C31 H07 CONECT N08 3 C07 C09 HN08 CONECT C09 3 N08 C10 O30 CONECT C10 4 C09 N11 C27 H10 CONECT N11 3 C10 C12 C25 CONECT C12 3 N11 C13 O26 CONECT C13 3 C12 N14 C23 CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 C16 O22 CONECT C16 3 C15 N17 C21 CONECT N17 2 C16 O18 CONECT O18 2 N17 C19 CONECT C19 3 O18 C20 C21 CONECT C20 4 C19 H20 H20A H20B CONECT C21 3 C16 C19 H21 CONECT O22 1 C15 CONECT C23 3 C13 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 N11 C24 H25 CONECT O26 1 C12 CONECT C27 4 C10 C28 H27 H27A CONECT C28 2 C27 C29 CONECT C29 2 C28 H29 CONECT O30 1 C09 CONECT C31 4 C07 C32 H31 H31A CONECT C32 4 C31 C33 C36 H32 CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 N35 H34 H34A CONECT N35 3 C34 C36 HN35 CONECT C36 3 C32 N35 O37 CONECT O37 1 C36 CONECT O38 1 C04 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H01 1 C01 CONECT H21 1 C21 CONECT H31 1 C31 CONECT H01A 1 C01 CONECT H31A 1 C31 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H32 1 C32 CONECT H02A 1 C02 CONECT H23 1 C23 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT HN14 1 N14 CONECT H24 1 C24 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H05 1 C05 CONECT H25 1 C25 CONECT HN35 1 N35 CONECT H05A 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN08 1 N08 CONECT H29 1 C29 CONECT H06A 1 C06 END HET XNV 69 HETSYN XNV AG7404, bound form HETNAM XNV ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)ca HETNAM 2 XNV rbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino) HETNAM 3 XNV -5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate FORMUL XNV C26 H31 N5 O7 RESIDUE XNW 40 CONECT CAA 4 OAN HAA1 HAA2 HAA3 CONECT OAN 2 CAA CAR CONECT CAR 3 OAN CAK CAJ CONECT CAK 3 CAR CAI HAK CONECT CAI 3 CAK CAQ HAI CONECT CAJ 3 CAR CAH HAJ CONECT CAH 3 CAJ CAQ HAH CONECT CAQ 3 CAI CAH CAL CONECT CAL 4 CAQ CAU HAL1 HAL2 CONECT CAU 4 CAL CAP CAV HAU CONECT CAP 3 CAU OAC CAT CONECT OAC 1 CAP CONECT CAT 4 CAP OAF CAS HAT CONECT OAF 2 CAT HAF CONECT CAS 4 CAT OAE CAM HAS CONECT OAE 2 CAS HAE CONECT CAM 4 CAS CAV HAM1 HAM2 CONECT CAV 4 CAU CAM CAO OAG CONECT CAO 3 CAV OAD OAB CONECT OAD 2 CAO HAD CONECT OAB 1 CAO CONECT OAG 2 CAV HAG CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAU 1 CAU CONECT HAT 1 CAT CONECT HAF 1 OAF CONECT HAS 1 CAS CONECT HAE 1 OAE CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAG 1 OAG CONECT HAD 1 OAD END HET XNW 40 HETSYN XNW (2R)-2-METHOXYBENZYL-3-DEHYDROQUINIC ACID HETNAM XNW (1R,2R,4S,5R)-1,4,5-TRIHYDROXY-2-(4-METHOXYBENZYL)-3-OX HETNAM 2 XNW OCYCLOHEXANECARBOXYLIC ACID FORMUL XNW C15 H18 O7 RESIDUE XNZ 66 CONECT CL37 1 C17 CONECT C17 3 CL37 C18 C16 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 O22 C20 CONECT O22 2 C19 C23 CONECT C23 4 O22 C24 H23 H23A CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 C8 CONECT C8 4 C16 N7 C9 H8 CONECT N7 3 C8 C30 C4 CONECT C30 3 N7 O32 C31 CONECT O32 1 C30 CONECT C31 4 C30 H31 H31A H31B CONECT C4 3 N7 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C9 3 C8 C12 C10 CONECT C12 3 C9 O36 C13 CONECT O36 1 C12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C34 C35 C15 CONECT C34 4 C14 H34 H34A H34B CONECT C35 4 C14 H35 H35A H35B CONECT C15 4 C14 C10 H15 H15A CONECT C10 3 C9 C15 N11 CONECT N11 3 C10 C5 HN11 CONECT C5 3 C4 N11 C6 CONECT C6 3 C5 O33 C1 CONECT O33 2 C6 HO33 CONECT C1 3 C2 C6 H1 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H8 1 C8 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN11 1 N11 CONECT HO33 1 O33 CONECT H1 1 C1 END HET XNZ 66 HETNAM XNZ (11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hyd HETNAM 2 XNZ roxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b, HETNAM 3 XNZ e][1,4]diazepin-1-one FORMUL XNZ C30 H29 Cl1 N2 O4 RESIDUE XO3 37 CONECT C1 4 C2 C6 H11C H12C CONECT C2 4 C1 N3 H21C H22C CONECT N3 3 C2 C4 H3 CONECT C4 4 N3 C5 C13 H4 CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C1 C5 C7 H6 CONECT C7 3 C6 O8 C11 CONECT O8 2 C7 N9 CONECT N9 3 O8 C10 H9 CONECT C10 3 N9 C11 O12 CONECT C11 3 C7 C10 H11 CONECT O12 1 C10 CONECT C13 4 C4 C14 H131 H132 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H6 1 C6 CONECT H3 1 N3 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 C11 CONECT H9 1 N9 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET XO3 37 HETNAM XO3 5-[(2R,4S)-2-(phenylmethyl)piperidin-4-yl]-1,2-oxazol-3 HETNAM 2 XO3 -one FORMUL XO3 C15 H18 N2 O2 RESIDUE XOP 39 CONECT C1 3 C2 C6 P CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 O2 C13 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 N C10 H9 CONECT N 3 C9 C12 C14 CONECT O1 1 P CONECT O2 2 C7 P CONECT O3 2 P HO3 CONECT P 4 C1 O1 O2 O3 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 N C11 C13 H12 CONECT C13 4 C7 C12 H13 H13A CONECT C14 4 N H14 H14A H14B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT HO3 1 O3 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET XOP 39 HETNAM XOP 8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL PHENYLPHOSPHONAT HETNAM 2 XOP E FORMUL XOP C14 H20 N1 O3 P1 RESIDUE XP0 40 CONECT CAL 4 CAJ NAW HAL1 HAL2 CONECT CAJ 4 CAL CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAM HAK1 HAK2 CONECT CAM 4 CAK NAW HAM1 HAM2 CONECT NAW 3 CAL CAM C6 CONECT C6 3 NAW C5 N1 CONECT C5 3 C6 C4 CAS CONECT N1 2 C6 C2 CONECT C2 3 N1 NAA N3 CONECT NAA 3 C2 HAA1 HAA2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAP CONECT NAP 3 C4 CAI HAP CONECT CAI 3 NAP CAS HAI CONECT CAS 3 C5 CAI CAC CONECT CAC 2 CAS CAB CONECT CAB 2 CAC CAQ CONECT CAQ 3 CAB CAG CAH CONECT CAG 3 CAQ CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAQ CAF HAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAP 1 NAP CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF END HET XP0 40 HETNAM XP0 5-(phenylethynyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d] HETNAM 2 XP0 pyrimidin-2-amine FORMUL XP0 C18 H17 N5 RESIDUE XP1 23 CONECT CAG 4 NAF HAG1 HAG2 HAG3 CONECT NAF 3 CAG CAK CAE CONECT CAK 4 NAF HAK1 HAK2 HAK3 CONECT CAE 3 NAF CAJ CAB CONECT CAJ 3 CAE CAI HAJ CONECT CAI 3 CAJ CAD HAI CONECT CAD 3 CAI CAC CAA CONECT CAC 3 CAD OAH OXT CONECT OAH 1 CAC CONECT CAA 3 CAD CAB HAA CONECT CAB 3 CAE CAA HAB CONECT OXT 2 CAC HXT CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAG3 1 CAG CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAK3 1 CAK CONECT HAJ 1 CAJ CONECT HAB 1 CAB CONECT HAI 1 CAI CONECT HAA 1 CAA CONECT HXT 1 OXT END HET XP1 23 HETNAM XP1 4-(DIMETHYLAMINO)BENZOIC ACID FORMUL XP1 C9 H11 N1 O2 RESIDUE XP4 100 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 C15 H25 H26 CONECT C15 4 C14 C16 H27 H28 CONECT C16 4 C15 C17 H29 H30 CONECT C17 4 C16 H31 H32 H33 CONECT O7 2 C2 C18 CONECT C18 3 O7 O8 C19 CONECT O8 1 C18 CONECT C19 4 C18 C20 H34 H35 CONECT C20 4 C19 C21 H36 H37 CONECT C21 4 C20 C22 H38 H39 CONECT C22 4 C21 C23 H40 H41 CONECT C23 4 C22 C24 H42 H43 CONECT C24 4 C23 C25 H44 H45 CONECT C25 4 C24 C26 H46 H47 CONECT C26 4 C25 C27 H48 H49 CONECT C27 4 C26 C28 H50 H51 CONECT C28 4 C27 C29 H52 H53 CONECT C29 4 C28 C30 H54 H55 CONECT C30 4 C29 C31 H56 H57 CONECT C31 4 C30 H58 H59 H60 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C17 CONECT H32 1 C17 CONECT H33 1 C17 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C25 CONECT H47 1 C25 CONECT H48 1 C26 CONECT H49 1 C26 CONECT H50 1 C27 CONECT H51 1 C27 CONECT H52 1 C28 CONECT H53 1 C28 CONECT H54 1 C29 CONECT H55 1 C29 CONECT H56 1 C30 CONECT H57 1 C30 CONECT H58 1 C31 CONECT H59 1 C31 CONECT H60 1 C31 END HET XP4 100 HETNAM XP4 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE FORMUL XP4 C31 H60 O8 P1 1- RESIDUE XP5 77 CONECT O1 1 P1 CONECT O2 2 P1 H2 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H11C H12C CONECT C2 4 C1 N1 H21C H22C CONECT N1 4 C2 C3 C4 C5 CONECT C3 4 N1 H31C H32C H33C CONECT C4 4 N1 H41C H42C H43C CONECT C5 4 N1 H51C H52C H53C CONECT O4 2 P1 C6 CONECT C6 4 O4 CAM H61C H62C CONECT C8 4 O5 CAM H81C H82C CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C10 CONECT O6 1 C9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT O7 1 C17 CONECT C17 3 O7 O8 C18 CONECT O8 2 C17 CAM CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 H231 H232 H233 CONECT CAM 4 C6 C8 O8 HAM CONECT H2 1 O2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HAM 1 CAM CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET XP5 77 HETNAM XP5 (4S,7R)-7-(heptanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-o HETNAM 2 XP5 xo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide FORMUL XP5 C22 H45 N1 O8 P1 1+ RESIDUE XP8 46 CONECT C 3 O CA OXT CONECT N 3 C1 CA HN CONECT O 2 C HO CONECT P 4 O1P O2P O3P O4P CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 S8 H8 H8A CONECT S8 2 C8 HS8 CONECT CA 4 C N CB HA CONECT CB 4 CA CG O4P HB CONECT CG 4 CB HG HGA HGB CONECT O1P 2 P HO1P CONECT O2P 2 P HO2P CONECT O3P 1 P CONECT O4P 2 P CB CONECT OXT 1 C CONECT HN 1 N CONECT HO 1 O CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HS8 1 S8 CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HGB 1 CG CONECT HO1P 1 O1P CONECT HO2P 1 O2P END HET XP8 46 HETNAM XP8 O-phosphono-N-(8-sulfanyloctanoyl)-L-threonine FORMUL XP8 C12 H24 N1 O7 P1 S1 RESIDUE XP9 49 CONECT C 3 O CA OXT CONECT N 3 C1 CA HN CONECT O 2 C HO CONECT P 4 O1P O2P O3P O4P CONECT C1 3 N O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 S9 H9 H9A CONECT S9 2 C9 HS9 CONECT CA 4 C N CB HA CONECT CB 4 CA CG O4P HB CONECT CG 4 CB HG HGA HGB CONECT O1P 2 P HO1P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O4P 2 P CB CONECT OXT 1 C CONECT HN 1 N CONECT HO 1 O CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HS9 1 S9 CONECT HA 1 CA CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HGB 1 CG CONECT HO1P 1 O1P CONECT HO3P 1 O3P END HET XP9 49 HETNAM XP9 O-phosphono-N-(9-sulfanylnonanoyl)-L-threonine FORMUL XP9 C13 H26 N1 O7 P1 S1 RESIDUE XPA 76 CONECT O1 1 P1 CONECT O2 1 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O3 2 P1 H1 CONECT O4 2 P1 C1 CONECT C1 4 O4 C2 H2 H3 CONECT C2 4 C1 C3 O7 H4 CONECT C3 4 C2 O5 H5 H6 CONECT O5 2 C3 C4 CONECT C4 3 O5 O6 C5 CONECT O6 1 C4 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 H23 H24 H25 CONECT O7 2 C2 C14 CONECT C14 3 O7 O8 C15 CONECT O8 1 C14 CONECT C15 4 C14 C16 H26 H27 CONECT C16 4 C15 C17 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 C20 H34 H35 CONECT C20 4 C19 C21 H36 H37 CONECT C21 4 C20 C22 H38 H39 CONECT C22 4 C21 C23 H40 H41 CONECT C23 4 C22 H42 H43 H44 CONECT H1 1 O3 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C23 CONECT H43 1 C23 CONECT H44 1 C23 END HET XPA 76 HETNAM XPA 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHATE FORMUL XPA C23 H44 O8 P1 1- RESIDUE XPB 57 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 O6 CONECT N1 2 C6 C2 CONECT C8 3 N9 N7 H8 CONECT N2 3 C2 H22 H21 CONECT C10 4 O6 C11 H10 H7 CONECT O6 2 C6 C10 CONECT C11 4 C10 C12 H11 H9 CONECT C12 4 C11 C13 H12 H13 CONECT N3 2 C4 C2 CONECT C13 3 C12 C14 O13 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 H15 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3 CONECT C2' 4 C3' C1' H2'' H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N2 N3 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N1' H17 CONECT N1' 2 C17 C18 CONECT C18 3 C14 N1' H18 CONECT O13 1 C13 CONECT H8 1 C8 CONECT H22 1 N2 CONECT H21 1 N2 CONECT H10 1 C10 CONECT H7 1 C10 CONECT H11 1 C11 CONECT H9 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H15 1 C15 CONECT H2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H2'' 1 C2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT OP3 2 P H1 CONECT H1 1 OP3 END HET XPB 57 HETNAM XPB O6-[4-oxo-4-(3-pyridyl)butyl]-2'-deoxyguanosine-5'-mono HETNAM 2 XPB phosphate FORMUL XPB C19 H23 N6 O8 P1 RESIDUE XPC 19 CONECT N 3 CB HN HNA CONECT CB 4 N CG CA HB CONECT CG 4 CB ND HG HGA CONECT ND 3 CG CE HND CONECT CE 4 ND CA HE HEA CONECT CA 4 CB CE C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT HN 1 N CONECT HB 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HND 1 ND CONECT HE 1 CE CONECT HEA 1 CE CONECT HA 1 CA CONECT HNA 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET XPC 19 HETSYN XPC (3R,4S)-3-Aminopyrrolidine-4-carboxylic acid HETNAM XPC (3S,4R)-4-aminopyrrolidine-3-carboxylic acid FORMUL XPC C5 H10 N2 O2 RESIDUE XPE 73 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 O4 H31A H32 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H51 H52 CONECT C6 4 C5 O7 H61 H62 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H81 H82 CONECT C9 4 C8 O10 H91 H92 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 C14 O16 H151 H152 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 O19 H181 H182 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H201 H202 CONECT C21 4 C20 O22 H211 H212 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 H261 H262 CONECT C27 4 C26 O28 H271 H272 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 O31 H301 H302 CONECT O31 2 C30 H31 CONECT HO1 1 O1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 O31 END HET XPE 73 HETSYN XPE DECAETHYLENE GLYCOL HETNAM XPE 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL FORMUL XPE C20 H42 O11 RESIDUE XPG 59 CONECT C20 4 C19 H1 H2 H3 CONECT C19 4 C20 C18 H4 H5 CONECT C18 4 C19 C17 H6 H7 CONECT C17 4 C18 C16 H8 H9 CONECT C16 4 C17 C15 H10 H11 CONECT C15 4 C16 O15 C14 H12 CONECT O15 2 C15 H13 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H15 CONECT C12 4 C13 C11 C8 H16 CONECT C11 4 C12 O11 C10 H17 CONECT O11 2 C11 H18 CONECT C10 4 C11 C9 H19 H20 CONECT C9 3 C10 O9 C8 CONECT O9 1 C9 CONECT C8 4 C12 C9 C7 H21 CONECT C7 4 C8 C6 H22 H23 CONECT C6 4 C7 C5 H24 H25 CONECT C5 4 C6 C4 H26 H27 CONECT C4 4 C5 C3 H28 H29 CONECT C3 4 C4 C2 H30 H31 CONECT C2 4 C3 C1 H32 H33 CONECT C1 3 C2 O1A O1B CONECT O1A 2 C1 H34 CONECT O1B 1 C1 CONECT H1 1 C20 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C19 CONECT H5 1 C19 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C15 CONECT H13 1 O15 CONECT H14 1 C14 CONECT H15 1 C13 CONECT H16 1 C12 CONECT H17 1 C11 CONECT H18 1 O11 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C8 CONECT H22 1 C7 CONECT H23 1 C7 CONECT H24 1 C6 CONECT H25 1 C6 CONECT H26 1 C5 CONECT H27 1 C5 CONECT H28 1 C4 CONECT H29 1 C4 CONECT H30 1 C3 CONECT H31 1 C3 CONECT H32 1 C2 CONECT H33 1 C2 CONECT H34 1 O1A END HET XPG 59 HETSYN XPG Prostaglandin E1 HETNAM XPG 7-[(1R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl] HETNAM 2 XPG -5-oxocyclopentyl]heptanoic acid FORMUL XPG C20 H34 O5 RESIDUE XPH 25 CONECT O3 2 P H3 CONECT P 4 O3 O2 CA O1 CONECT O2 1 P CONECT CA 4 P CB N HA CONECT CB 4 CA CG HB3 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 CE1 HG CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT N 3 CA H H2 CONECT O1 2 P H1 CONECT H3 1 O3 CONECT HA 1 CA CONECT HB3 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HG 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT H 1 N CONECT H1 1 O1 CONECT H2 1 N END HET XPH 25 HETNAM XPH [(1S)-1-amino-2-phenylethyl]phosphonic acid FORMUL XPH C8 H12 N1 O3 P1 RESIDUE XPL 43 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE HEA CONECT CG 4 CB CD HG HGA CONECT NZ 3 CE C2 HNZ CONECT OXT 2 C HXT CONECT C2 3 NZ O2 CA2 CONECT N2 3 CA2 CE2 HN2 CONECT O2 1 C2 CONECT N3 3 CE2 HN3 HN3A CONECT CA2 4 C2 N2 CG2 HA2 CONECT CB2 4 CG2 HB2 HB2A HB2B CONECT CD2 4 CE2 CG2 HD2 HD2A CONECT CE2 4 N2 N3 CD2 HE2 CONECT CG2 4 CA2 CB2 CD2 HG2 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNZ 1 NZ CONECT HXT 1 OXT CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB2B 1 CB2 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HE2 1 CE2 CONECT HG2 1 CG2 END HET XPL 43 HETSYN XPL 4-amino reduced pyrrolysine HETNAM XPL N~6~-[(3R,5R)-5-amino-3-methyl-D-prolyl]-L-lysine FORMUL XPL C12 H24 N4 O3 RESIDUE XPM 53 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 C2A H2 CONECT O2 2 C1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 CA H9 H9A CONECT CA 4 C9 CB HA HAA CONECT CB 4 CA CC HB HBA CONECT CC 4 CB CD HC HCA CONECT CD 4 CC CE HD HDA CONECT CE 4 CD CF HE HEA CONECT CF 4 CE CG HF HFA CONECT CG 4 CF HG HGA HGB CONECT C2A 3 C2 O2A O2B CONECT O2A 1 C2A CONECT O2B 2 C2A HO2B CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HC 1 CC CONECT HCA 1 CC CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HF 1 CF CONECT HFA 1 CF CONECT HG 1 CG CONECT HGA 1 CG CONECT HGB 1 CG CONECT HO2B 1 O2B END HET XPM 53 HETNAM XPM tetradecylpropanedioic acid FORMUL XPM C17 H32 O4 RESIDUE XPO 10 CONECT C 3 O O2 H1 CONECT O 1 C CONECT P 4 O1 O2 O3 O4 CONECT O1 2 P H2 CONECT O2 2 C P CONECT O3 1 P CONECT O4 2 P H3 CONECT H1 1 C CONECT H2 1 O1 CONECT H3 1 O4 END HET XPO 10 HETNAM XPO formyl phosphate FORMUL XPO C1 H3 O5 P1 RESIDUE XPP 89 CONECT N1 3 C6 C5 HN1 CONECT C1 3 C6 C10 O6 CONECT C8 3 N3 C6 H8 CONECT N3 3 C8 C9 C10 CONECT C6 3 N1 C1 C8 CONECT C9 4 N3 H91 H92 H93 CONECT C10 3 C1 N3 C11 CONECT C11 3 C10 O2 N4 CONECT O2 1 C11 CONECT N4 3 C11 C12 HN4 CONECT C12 3 N4 C13 C14 CONECT C13 3 C12 C16 H13 CONECT C14 3 C12 N5 H14 CONECT N5 3 C14 C15 C16 CONECT C15 4 N5 H151 H152 H153 CONECT C16 3 C13 N5 C23 CONECT C23 3 C16 O3 N11 CONECT O3 1 C23 CONECT N7 3 C21 C22 C20 CONECT C21 4 N7 H211 H212 H213 CONECT C22 4 N7 H221 H222 H223 CONECT C20 4 N7 C19 H201 H202 CONECT C18 4 C19 N6 H181 H182 CONECT C19 4 C20 C18 H191 H192 CONECT N6 3 C18 C31 HN6 CONECT C3 4 N H31 H32A H33 CONECT N 3 C3 C2 C4 CONECT C2 3 N C H2 CONECT N8 3 C C24 HN8 CONECT C 3 C2 N8 C32 CONECT C32 3 C C4 H32 CONECT C4 3 N C32 C5 CONECT C5 3 N1 C4 O1 CONECT O1 1 C5 CONECT C28 4 N9 H281 H282 H283 CONECT N9 3 C28 C27 C25 CONECT C27 3 N9 C26 H27 CONECT C26 3 C27 N10 H26 CONECT N10 2 C26 C25 CONECT C25 3 N9 N10 C24 CONECT C24 3 N8 C25 O4 CONECT O4 1 C24 CONECT O5 1 C31 CONECT C31 3 N6 O5 C30 CONECT C30 4 C31 C29 H301 H302 CONECT C29 4 C30 N11 H291 H292 CONECT N11 3 C23 C29 HN11 CONECT O6 2 C1 HO6 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT HN4 1 N4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT HN6 1 N6 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33 1 C3 CONECT H2 1 C2 CONECT HN8 1 N8 CONECT H32 1 C32 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT HN11 1 N11 CONECT HO6 1 O6 END HET XPP 89 HETSYN XPP IMPYHPPYBETADP HETNAM XPP HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE FORMUL XPP C31 H41 N11 O6 RESIDUE XPR 32 CONECT N 3 CD CA H CONECT CD 4 N CG C14 HD2 CONECT CG 4 CD CB C11 HG2 CONECT CB 4 CG CA HB2 HB3 CONECT CA 4 N CB C HA CONECT C14 4 CD C13 H25 H26 CONECT C13 4 C14 C12 O2 H27 CONECT C12 4 C13 C11 H28 H29 CONECT C11 4 CG C12 H30 H31 CONECT O2 2 C13 S CONECT S 4 O2 OS1 OS2 OS3 CONECT OS1 1 S CONECT OS2 2 S H32 CONECT OS3 1 S CONECT C 3 CA O OXT CONECT O 1 C CONECT HD2 1 CD CONECT HG2 1 CG CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C13 CONECT H28 1 C12 CONECT H29 1 C12 CONECT H30 1 C11 CONECT H31 1 C11 CONECT H32 1 OS2 CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET XPR 32 HETNAM XPR (2S,3aS,6R,7aS)-6-(sulfooxy)octahydro-1H-indole-2-carbo HETNAM 2 XPR xylic acid FORMUL XPR C9 H15 N1 O6 S1 RESIDUE XPT 32 CONECT CL1 1 SN1 CONECT C3 4 C4 SN1 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C7 SN1 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C10 SN1 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT SN1 4 CL1 C3 C6 C9 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 END HET XPT 32 HETNAM XPT 1-[chloro(dipropyl)-lambda~4~-sulfanyl]propane FORMUL XPT C9 H21 Cl1 S1 RESIDUE XPX 176 CONECT C46 4 C45 H461 H462 H463 CONECT C45 4 C46 C44 H451 H452 CONECT C44 4 C45 C43 H441 H442 CONECT C43 4 C44 C42 H431 H432 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C40 H411 H412 CONECT C40 4 C41 C39 H401 H402 CONECT C39 4 C40 C38 H391 H392 CONECT C38 4 C39 C37 H381 H382 CONECT C37 4 C38 C36 H371 H372 CONECT C36 4 C37 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C33 C31 H321 H322 CONECT C31 3 C32 O20 O19 CONECT O20 1 C31 CONECT O19 2 C31 C30 CONECT C30 4 O19 C13 H301 H302 CONECT C13 4 C30 O17 C12 H13 CONECT O17 2 C13 C14 CONECT C14 3 O17 O18 C15 CONECT O18 1 C14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 H291 H292 H293 CONECT C12 4 C13 O16 H121 H122 CONECT O16 2 C12 P CONECT P 4 O16 O14 O15 O13 CONECT O14 2 P HO14 CONECT O15 1 P CONECT O13 2 P C47 CONECT C47 4 O13 C48 C52 H47 CONECT C48 4 C47 O2 C49 H48 CONECT O2 2 C48 C7 CONECT C7 4 O2 O7 C8 H7 CONECT O7 2 C7 C6 CONECT C6 4 O7 C11 C10 H6 CONECT C11 4 C6 O12 H111 H112 CONECT O12 2 C11 HO12 CONECT C10 4 C6 O11 C9 H10 CONECT O11 2 C10 HO11 CONECT C9 4 C10 O10 C8 H9 CONECT O10 2 C9 HO10 CONECT C8 4 C7 C9 O9 H8 CONECT O9 2 C8 HO9 CONECT C49 4 C48 O21 C50 H49 CONECT O21 2 C49 HO21 CONECT C50 4 C49 O22 C51 H50 CONECT O22 2 C50 HO22 CONECT C51 4 C50 O23 C52 H51 CONECT O23 2 C51 HO23 CONECT C52 4 C47 C51 O1 H52 CONECT O1 2 C52 C1 CONECT C1 4 O1 O C2 H1 CONECT O 2 C1 C CONECT C 4 O C5 C4 H CONECT C5 4 C O6 H51A H52A CONECT O6 2 C5 HO6 CONECT C4 4 C O5 C3 H4 CONECT O5 2 C4 HO5 CONECT C3 4 C4 O4 C2 H3 CONECT O4 2 C3 HO4 CONECT C2 4 C1 C3 O3 H2 CONECT O3 2 C2 HO3 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO14 1 O14 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO12 1 O12 CONECT H10 1 C10 CONECT HO11 1 O11 CONECT H9 1 C9 CONECT HO10 1 O10 CONECT H8 1 C8 CONECT HO9 1 O9 CONECT H49 1 C49 CONECT HO21 1 O21 CONECT H50 1 C50 CONECT HO22 1 O22 CONECT H51 1 C51 CONECT HO23 1 O23 CONECT H52 1 C52 CONECT H1 1 C1 CONECT H 1 C CONECT H51A 1 C5 CONECT H52A 1 C5 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H2 1 C2 CONECT HO3 1 O3 END HET XPX 176 HETSYN XPX 2,6-(DI-O-D-MANNOPYRANOSYL)-1-O-(1,2-DI-O-PALMITOYL-SN- HETSYN 2 XPX GLYCERO-3-PHOSPHORYL)-D-MYO-INOSITOL HETNAM XPX (2R)-3-[(HYDROXY{[(2R,3R,5S,6R)-3,4,5-TRIHYDROXY-2,6-BI HETNAM 2 XPX S(ALPHA-D-MANNOPYRANOSYLOXY)CYCLOHEXYL]OXY}PHOSPHORYL)O HETNAM 3 XPX XY]PROPANE-1,2-DIYL DIHEXADECANOATE FORMUL XPX C53 H99 O23 P1 RESIDUE XQ0 19 CONECT O3 2 C3 H3 CONECT C3 3 O3 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N2 CONECT C6 3 C5 C1 C7 CONECT C1 3 C2 C6 H1 CONECT N2 3 C5 N1 HA CONECT N1 2 N2 C7 CONECT C7 3 C6 N1 C8 CONECT C8 4 C7 H81C H82C H83C CONECT H3 1 O3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HA 1 N2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 END HET XQ0 19 HETNAM XQ0 3-METHYL-1H-INDAZOL-6-OL FORMUL XQ0 C8 H8 N2 O1 RESIDUE XQC 46 CONECT CAA 4 CAB H1 H2 H3 CONECT CAB 4 CAA CAC CAD NAL CONECT CAC 4 CAB H4 H5 H6 CONECT CAD 4 CAB CAE H7 H8 CONECT CAE 3 CAD CAF CAK CONECT CAF 3 CAE CAG H9 CONECT CAG 3 CAF CAH H10 CONECT CAH 3 CAG CAJ OAI CONECT CAJ 3 CAH CAK H11 CONECT CAK 3 CAE CAJ H12 CONECT CAM 4 CAN NAL H13 H14 CONECT CAN 4 CAM CAP OAO H15 CONECT CAP 3 CAN CAQ CAW CONECT CAQ 3 CAP CAR H16 CONECT CAR 3 CAQ CAS H17 CONECT CAS 3 CAR CAU OAT CONECT CAU 3 CAS CAW OAV CONECT CAW 3 CAP CAU H18 CONECT NAL 3 CAB CAM H19 CONECT OAI 2 CAH H21 CONECT OAO 2 CAN H22 CONECT OAT 2 CAS H23 CONECT OAV 2 CAU H24 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAF CONECT H10 1 CAG CONECT H11 1 CAJ CONECT H12 1 CAK CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 CAN CONECT H16 1 CAQ CONECT H17 1 CAR CONECT H18 1 CAW CONECT H19 1 NAL CONECT H21 1 OAI CONECT H22 1 OAO CONECT H23 1 OAT CONECT H24 1 OAV END HET XQC 46 HETNAM XQC 4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropa HETNAM 2 XQC n-2-yl]amino}ethyl]benzene-1,2-diol FORMUL XQC C18 H23 N1 O4 RESIDUE XQG 17 CONECT C6 3 C5 N1 S1 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT C2 3 N1 N3 H2 CONECT C8 3 N9 N7 H8 CONECT C11 4 S1 H111 H112 H113 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT N9 3 C4 C8 H9 CONECT N7 2 C5 C8 CONECT S1 2 C6 C11 CONECT H9 1 N9 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET XQG 17 HETNAM XQG 6-METHYLSULFANYL-9H-PURINE FORMUL XQG C6 H6 N4 S1 RESIDUE XQI 23 CONECT CG 3 CD1 CD2 C9 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ OH1 CONECT CE2 3 CD2 CZ OH2 CONECT CZ 3 CE1 CE2 HZ CONECT OH1 2 CE1 HH1 CONECT OH2 2 CE2 HH2 CONECT C 3 O C9 OXT CONECT O 1 C CONECT C9 4 CG C H91C H92C CONECT OXT 2 C CH3 CONECT CH3 4 OXT HH31 HH32 HH33 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT HZ 1 CZ CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 END HET XQI 23 HETNAM XQI METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE FORMUL XQI C9 H10 O4 RESIDUE XQK 24 CONECT C1 3 C5 NAF H1 CONECT C4 3 C5 C6 O3 CONECT C5 3 C1 C4 H5 CONECT C6 3 C4 C10 N7 CONECT C9 3 C10 C15 N8 CONECT C10 3 C6 C9 C11 CONECT C11 3 C10 O14 O12 CONECT C13 4 O12 H131 H132 H133 CONECT C15 4 C9 H151 H152 H153 CONECT O14 1 C11 CONECT O12 2 C11 C13 CONECT N8 2 C9 N7 CONECT N7 3 C6 N8 H7 CONECT NAF 2 C1 O3 CONECT O3 2 C4 NAF CONECT H1 1 C1 CONECT H5 1 C5 CONECT H7 1 N7 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET XQK 24 HETNAM XQK METHYL 5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLA HETNAM 2 XQK TE FORMUL XQK C9 H9 N3 O3 RESIDUE XR1 67 CONECT C26 4 C25 H1 H2 H3 CONECT C25 4 C26 N21 H4 H5 CONECT N21 3 C25 C22 C18 CONECT C22 3 N21 O27 C23 CONECT CL1 1 C33 CONECT O27 1 C22 CONECT C33 3 CL1 C32 C28 CONECT C32 3 C33 C31 H6 CONECT C31 3 C32 C37 C30 CONECT C37 3 C31 C36 S38 CONECT C36 3 C37 N35 H7 CONECT N35 2 C36 C34 CONECT S38 2 C37 C34 CONECT C34 3 N35 S38 H8 CONECT C30 3 C31 C29 H9 CONECT C29 3 C30 C28 H10 CONECT C28 3 C33 C29 C23 CONECT C23 3 C22 C28 C24 CONECT C24 3 C23 C19 H11 CONECT C19 3 C24 C20 C18 CONECT C20 3 C19 N15 H12 CONECT N15 2 C20 C16 CONECT C18 3 N21 C19 N17 CONECT N17 2 C18 C16 CONECT C16 3 N15 N17 N14 CONECT N14 3 C16 C8 H13 CONECT C8 3 N14 C13 C9 CONECT C13 3 C8 C12 H14 CONECT C12 3 C13 C11 H15 CONECT C11 3 C12 C10 N3 CONECT C10 3 C11 C9 H16 CONECT C9 3 C8 C10 H17 CONECT N3 3 C11 C2 C4 CONECT C2 4 N3 C1 H18 H19 CONECT C4 4 N3 C5 H20 H21 CONECT C5 4 C4 N6 H22 H23 CONECT N6 3 C5 C7 C1 CONECT C7 4 N6 H25 H26 H27 CONECT C1 4 C2 N6 H28 H29 CONECT H1 1 C26 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C25 CONECT H5 1 C25 CONECT H6 1 C32 CONECT H7 1 C36 CONECT H8 1 C34 CONECT H9 1 C30 CONECT H10 1 C29 CONECT H11 1 C24 CONECT H12 1 C20 CONECT H13 1 N14 CONECT H14 1 C13 CONECT H15 1 C12 CONECT H16 1 C10 CONECT H17 1 C9 CONECT H18 1 C2 CONECT H19 1 C2 CONECT H20 1 C4 CONECT H21 1 C4 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H25 1 C7 CONECT H26 1 C7 CONECT H27 1 C7 CONECT H28 1 C1 CONECT H29 1 C1 END HET XR1 67 HETNAM XR1 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-( HETNAM 2 XR1 4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimi HETNAM 3 XR1 din-7(8H)-one FORMUL XR1 C29 H28 Cl1 N7 O1 S1 RESIDUE XR2 82 CONECT C1 3 C2 C11 C CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C12 3 C4 C11 N5 CONECT C11 3 C1 C12 N10 CONECT N5 2 C12 C13 CONECT N10 3 C11 C14 H10 CONECT C13 3 N5 C14 C6 CONECT C14 3 N10 C13 C9 CONECT C6 3 C13 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C14 C8 C9A CONECT C9A 4 C9 H91 H92 H93 CONECT C 3 C1 O N CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA NG HB1 HB2 CONECT NG 4 CB CD HG1 HG2 CONECT CD 4 NG CD' HD1 HD2 CONECT N' 3 C' CA' HN' CONECT C' 3 N' O' C1' CONECT O' 1 C' CONECT C1' 3 C' C2' CBX CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' CCX H4' CONECT CCX 3 C4' N5' CBX CONECT N5' 2 CCX CDX CONECT CDX 3 N5' CEX C6' CONECT CEX 3 CDX NAX C9' CONECT NAX 3 CEX CBX H10' CONECT CBX 3 C1' CCX NAX CONECT C9' 3 CEX C8' C9X CONECT C8' 3 C9' C7' H8' CONECT C7' 3 C8' C6' H7' CONECT C6' 3 CDX C7' H6' CONECT C9X 4 C9' H91' H92' H93' CONECT CA' 4 N' CB' HA1' HA2' CONECT CB' 4 CA' NG' HB1' HB2' CONECT NG' 4 CB' CD' HG1' HG2' CONECT CD' 4 CD NG' HD1' HD2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 N10 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9A CONECT H92 1 C9A CONECT H93 1 C9A CONECT HN 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 NG CONECT HG2 1 NG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HN' 1 N' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H10' 1 NAX CONECT H8' 1 C8' CONECT H7' 1 C7' CONECT H6' 1 C6' CONECT H91' 1 C9X CONECT H92' 1 C9X CONECT H93' 1 C9X CONECT HA1' 1 CA' CONECT HA2' 1 CA' CONECT HB1' 1 CB' CONECT HB2' 1 CB' CONECT HG1' 1 NG' CONECT HG2' 1 NG' CONECT HD1' 1 CD' CONECT HD2' 1 CD' END HET XR2 82 HETNAM XR2 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2, HETNAM 2 XR2 11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM FORMUL XR2 C34 H38 N8 O2 4+ RESIDUE XRA 49 CONECT N1 2 C2 C6 CONECT O1 2 C8 C12 CONECT C2 3 N1 C3 C7 CONECT N2 2 C4 C6 CONECT O2 2 C9 C14 CONECT C3 3 C2 C4 C10 CONECT N3 3 C4 HN3 HN3A CONECT O3 1 C22 CONECT C4 3 N2 C3 N3 CONECT N4 3 C6 C17 C21 CONECT O4 2 C23 C25 CONECT N5 3 C18 C20 C22 CONECT C6 3 N1 N2 N4 CONECT C7 3 C2 C8 H7 CONECT C8 3 O1 C7 C9 CONECT C9 3 O2 C8 C10 CONECT C10 3 C3 C9 H10 CONECT C12 4 O1 H12 H12A H12B CONECT C14 4 O2 H14 H14A H14B CONECT C17 4 N4 C18 H17 H17A CONECT C18 4 N5 C17 H18 H18A CONECT C20 4 N5 C21 H20 H20A CONECT C21 4 N4 C20 H21 H21A CONECT C22 3 O3 N5 C23 CONECT C23 3 O4 C22 C27 CONECT C25 3 O4 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C23 C26 H27 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET XRA 49 HETSYN XRA Prazosin HETNAM XRA 2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyq HETNAM 2 XRA uinazolin-4-amine FORMUL XRA C19 H21 N5 O4 RESIDUE XRG 19 CONECT CAB 4 NAF HAB HABA HABB CONECT NAF 3 CAB CAI HNAF CONECT CAI 3 NAF OAD NAG CONECT OAD 1 CAI CONECT NAG 3 CAI CAH HNAG CONECT CAH 3 NAG NAC NAE CONECT NAC 2 CAH HNAC CONECT NAE 3 CAH CAA HNAE CONECT CAA 4 NAE HAA HAAA HAAB CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAF 1 NAF CONECT HNAG 1 NAG CONECT HNAC 1 NAC CONECT HNAE 1 NAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA END HET XRG 19 HETNAM XRG 1-methyl-3-(N-methylcarbamimidoyl)urea FORMUL XRG C4 H10 N4 O1 RESIDUE XRO 35 CONECT OAB 2 CAP H1 CONECT CAP 3 OAB OAE CAS CONECT OAE 1 CAP CONECT CAS 3 CAP NAN CAT CONECT NAN 3 CAS CAU H14 CONECT CAU 3 NAN OAC NAO CONECT OAC 1 CAU CONECT NAO 3 CAU CAV H2 CONECT CAV 3 NAO OAD CAT CONECT OAD 1 CAV CONECT CAT 3 CAS CAV CAM CONECT CAM 4 CAT CAL H4 H5 CONECT CAL 4 CAM CAR H6 H7 CONECT CAR 3 CAL CAI CAJ CONECT CAI 3 CAR CAG H8 CONECT CAG 3 CAI CAQ H9 CONECT CAQ 3 CAG CAK CAH CONECT CAK 4 CAQ CAF H10 H11 CONECT CAF 2 CAK NAA CONECT NAA 1 CAF CONECT CAH 3 CAQ CAJ H12 CONECT CAJ 3 CAR CAH H13 CONECT H1 1 OAB CONECT H2 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAH CONECT H13 1 CAJ CONECT H14 1 NAN END HET XRO 35 HETNAM XRO 5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-te HETNAM 2 XRO trahydropyrimidine-4-carboxylic acid FORMUL XRO C15 H13 N3 O4 RESIDUE XRS 33 CONECT C10 3 N13 N12 O14 CONECT N13 2 C10 C9 CONECT C9 3 N13 C8 H9 CONECT C8 3 C9 N12 H8 CONECT N12 3 C10 C8 C7 CONECT O14 2 C10 C6 CONECT C6 4 O14 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 N11 C3 H4 CONECT N11 3 C4 C2 C1 CONECT C3 4 C4 H31C H32C H33C CONECT C2 4 N11 H21C H22C H23C CONECT C1 4 N11 H11C H12C H13C CONECT C7 4 N12 H71C H72C H73C CONECT H9 1 C9 CONECT H8 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H4 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 END HET XRS 33 HETNAM XRS (2R)-N,N-dimethyl-4-(1-methylimidazol-2-yl)oxy-butan-2- HETNAM 2 XRS amine FORMUL XRS C10 H19 N3 O1 RESIDUE XRX 33 CONECT N1 3 C4 C7 C10 CONECT C2 4 O3 C8 H21C H22C CONECT O3 2 C2 C9 CONECT C4 4 N1 H41C H42C H43C CONECT N5 3 C9 C12 C13 CONECT O6 1 C9 CONECT C7 4 N1 C8 C11 H7 CONECT C8 4 C2 C7 H81C H82C CONECT C9 3 O3 N5 O6 CONECT C10 4 N1 H101 H102 H103 CONECT C11 4 C7 H111 H112 H113 CONECT C12 4 N5 H121 H122 H123 CONECT C13 4 N5 H131 H132 H133 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET XRX 33 HETNAM XRX 3-(dimethylamino)butyl dimethylcarbamate FORMUL XRX C9 H20 N2 O2 RESIDUE XS2 91 CONECT C1 4 O1 C2 O6 H1 CONECT O1 2 C1 C6 CONECT C6 4 O1 H61 H62 H63 CONECT C2 4 C1 O2 C3 H23 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H18 CONECT O3 2 C3 HO3 CONECT C4 4 C3 S1 C5 H4 CONECT S1 2 C4 C7 CONECT C5 4 C4 O6 H51 H52 CONECT O6 2 C1 C5 CONECT C7 4 S1 C8 O12 H7 CONECT C8 4 C7 O8 C9 H17 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 C10 H12 CONECT O9 2 C9 HO9 CONECT C10 4 C9 S2 C11 H10 CONECT S2 2 C10 C13 CONECT C11 4 C10 O12 H111 H112 CONECT O12 2 C7 C11 CONECT C13 4 S2 C14 O18 H13 CONECT C14 4 C13 O14 C15 H14 CONECT O14 2 C14 H11 CONECT C15 4 C14 O15 C16 H15 CONECT O15 2 C15 H9 CONECT C16 4 C15 S3 C17 H16 CONECT S3 2 C16 C19 CONECT C17 4 C16 O18 H171 H172 CONECT O18 2 C13 C17 CONECT C19 4 S3 C20 O24 H19 CONECT C21 4 O21 C20 C22 H21 CONECT O21 2 C21 H6 CONECT C20 4 C19 C21 O20 H20 CONECT O20 2 C20 H8 CONECT O24 2 C19 C23 CONECT C23 4 O24 C22 H231 H232 CONECT C22 4 C21 C23 S4 H22 CONECT S4 2 C22 C25 CONECT C25 4 S4 O30 C26 H25 CONECT O30 2 C25 C29 CONECT C29 4 O30 C28 H291 H292 CONECT C28 4 C29 C27 O28 H28 CONECT C27 4 C28 O27 C26 H27 CONECT O27 2 C27 H3 CONECT C26 4 C25 C27 O26 H26 CONECT O26 2 C26 H5 CONECT O28 2 C28 H2 CONECT H1 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H23 1 C2 CONECT HO2 1 O2 CONECT H18 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H17 1 C8 CONECT HO8 1 O8 CONECT H12 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 O14 CONECT H15 1 C15 CONECT H9 1 O15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H6 1 O21 CONECT H20 1 C20 CONECT H8 1 O20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H3 1 O27 CONECT H26 1 C26 CONECT H5 1 O26 CONECT H2 1 O28 END HET XS2 91 HETNAM XS2 METHYL4,4II,4III,4IV-TETRATHIO-BETA-D-XYLOPENTOSIDE FORMUL XS2 C26 H44 O17 S4 RESIDUE XSN 17 CONECT C 3 O CA N1 CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT N1 3 C HN1 HN1A CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOD1 1 OD1 CONECT HN1 1 N1 CONECT HN1A 1 N1 END HET XSN 17 HETNAM XSN L-alpha-asparagine FORMUL XSN C4 H8 N2 O3 RESIDUE XSP 16 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 O1P H1 CONECT C3 3 C2 O3 H2 CONECT P 4 O1P O2P O3P O4P CONECT O1 1 C1 CONECT O2 2 C1 H4 CONECT O3 1 C3 CONECT O1P 2 C2 P CONECT O2P 1 P CONECT O3P 2 P H6 CONECT O4P 2 P H7 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H4 1 O2 CONECT H6 1 O3P CONECT H7 1 O4P END HET XSP 16 HETSYN XSP D-tartronate semialdehyde 2-phosphate HETNAM XSP (2R)-3-oxo-2-(phosphonooxy)propanoic acid FORMUL XSP C3 H5 O7 P1 RESIDUE XT1 128 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O3 C44 CONECT O2 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C2 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 C8 CONECT C5 4 C4 C6 H5 H5A CONECT O5 2 C7 HO5 CONECT C6 4 C5 C7 H6 H6A CONECT O6 2 C8 C12 CONECT C7 4 O5 C6 C8 H7 CONECT O7 2 C16 C19 CONECT C8 4 O4 O6 C7 C9 CONECT O8 2 C19 C23 CONECT C9 3 C8 C10 H9 CONECT O9 2 C22 C26 CONECT C10 3 C9 C11 C43 CONECT O10 2 C24 HO10 CONECT C11 4 C10 C12 H11 H11A CONECT O11 2 C27 HO11 CONECT C12 4 O6 C11 C13 H12 CONECT O12 2 C30 C34 CONECT C13 4 C12 C14 C42 H13 CONECT O13 2 C34 C38 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 O7 C15 C17 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 O7 O8 C18 C20 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 O9 C21 C23 H22 CONECT C23 4 O8 C22 C24 H23 CONECT C24 4 O10 C23 C25 H24 CONECT C25 3 C24 C26 C41 CONECT C26 4 O9 C25 C27 H26 CONECT C27 4 O11 C26 C28 H27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 C40 H29 CONECT C30 4 O12 C29 C31 H30 CONECT C31 4 C30 C32 C39 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 O12 O13 C33 C35 CONECT C35 4 C34 C36 C45 H35 CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 O13 C37 H38 H38A CONECT C39 4 C31 H39 H39A H39B CONECT C40 4 C29 H40 H40A H40B CONECT C41 3 C25 H41 H41A CONECT C42 4 C13 H42 H42A H42B CONECT C43 4 C10 H43 H43A H43B CONECT C44 4 C2 H44 H44A H44B CONECT C45 4 C35 H45 H45A H45B CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 END HET XT1 128 HETSYN XT1 DINOPHYSISTOXIN-1 HETNAM XT1 (2R)-3-[(2S,5R,6R,8S)-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R HETNAM 2 XT1 ,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7- HETNAM 3 XT1 dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7 HETNAM 4 XT1 '-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3 HETNAM 5 XT1 ,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-5-hydroxy-10- HETNAM 6 XT1 methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2 HETNAM 7 XT1 -methylpropanoic acid FORMUL XT1 C45 H70 O13 RESIDUE XT2 125 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O3 C44 CONECT O2 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C2 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 C8 CONECT C5 4 C4 C6 H5 H5A CONECT O5 2 C7 HO5 CONECT C6 4 C5 C7 H6 H6A CONECT O6 2 C8 C12 CONECT C7 4 O5 C6 C8 H7 CONECT O7 2 C16 C19 CONECT C8 4 O4 O6 C7 C9 CONECT O8 2 C19 C23 CONECT C9 3 C8 C10 H9 CONECT O9 2 C22 C26 CONECT C10 3 C9 C11 C43 CONECT O10 2 C24 HO10 CONECT C11 4 C10 C12 H11 H11A CONECT O11 2 C27 HO11 CONECT C12 4 O6 C11 C13 H12 CONECT O12 2 C30 C34 CONECT C13 4 C12 C14 C42 H13 CONECT O13 2 C34 C38 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 O7 C15 C17 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 O7 O8 C18 C20 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 O9 C21 C23 H22 CONECT C23 4 O8 C22 C24 H23 CONECT C24 4 O10 C23 C25 H24 CONECT C25 3 C24 C26 C41 CONECT C26 4 O9 C25 C27 H26 CONECT C27 4 O11 C26 C28 H27 CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 C40 H29 CONECT C30 4 O12 C29 C31 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 O12 O13 C33 C35 CONECT C35 4 C34 C36 C45 H35 CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C36 C38 H37 H37A CONECT C38 4 O13 C37 H38 H38A CONECT C40 4 C29 H40 H40A H40B CONECT C41 3 C25 H41 H41A CONECT C42 4 C13 H42 H42A H42B CONECT C43 4 C10 H43 H43A H43B CONECT C44 4 C2 H44 H44A H44B CONECT C45 4 C35 H45 H45A H45B CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 END HET XT2 125 HETSYN XT2 DINOPHYSISTOXIN-2 HETNAM XT2 (2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3- HETNAM 2 XT2 [(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hyd HETNAM 3 XT2 roxy-3-[(2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undec- HETNAM 4 XT2 2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan- HETNAM 5 XT2 2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}- HETNAM 6 XT2 10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methyl HETNAM 7 XT2 propanoic acid FORMUL XT2 C44 H68 O13 RESIDUE XTC 54 CONECT O92 1 N9 CONECT N9 3 O92 O91 C9 CONECT O91 1 N9 CONECT C9 3 N9 C8 C10 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C61 H7 CONECT C10 3 C9 O10 C1A CONECT O10 2 C10 H10 CONECT C1A 3 C10 C61 C11 CONECT C61 3 C7 C1A C6 CONECT C6 4 C61 C51 H61C H62C CONECT C11 3 C1A O11 C1B CONECT O11 1 C11 CONECT C1B 3 C11 C51 C12 CONECT C51 4 C6 C1B C5 H51 CONECT C5 4 C51 C41 H51C H52C CONECT C12 3 C1B O12 C1C CONECT O12 2 C12 H12 CONECT C1C 4 C12 O1C C1 C41 CONECT O1C 2 C1C H1C CONECT C1 3 C1C O1 C2 CONECT O1 1 C1 CONECT C41 4 C5 C1C C4 H41 CONECT C4 4 C41 N4 C3 H4 CONECT N4 3 C4 C43 C42 CONECT C43 4 N4 H431 H432 H433 CONECT C42 4 N4 H421 H422 H423 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 H3 CONECT C2 3 C1 C3 C21 CONECT C21 3 C2 O21 N21 CONECT O21 1 C21 CONECT N21 3 C21 H211 H212 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H10 1 O10 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51 1 C51 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41 1 C41 CONECT H12 1 O12 CONECT H1C 1 O1C CONECT H4 1 C4 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H3 1 O3 CONECT H211 1 N21 CONECT H212 1 N21 END HET XTC 54 HETSYN XTC 9-NITROTETRACYCLINE HETNAM XTC (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahy HETNAM 2 XTC droxy-9-nitro-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro HETNAM 3 XTC tetracene-2-carboxamide FORMUL XTC C21 H21 N3 O9 RESIDUE XTF 39 CONECT F 1 C2' CONECT C2' 4 F C1' C3' H1 CONECT C1' 4 C2' N1 C7' H2 CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H3 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H4 H5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H7 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT C7' 3 C1' C6' H8 CONECT C6' 3 C7' C4' H9 CONECT C3' 4 C2' O3' C4' H10 CONECT O3' 2 C3' H11 CONECT C4' 4 C6' C3' C5' H12 CONECT C5' 4 C4' O5' H13 H14 CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P H16 CONECT H1 1 C2' CONECT H2 1 C1' CONECT H3 1 C6 CONECT H4 1 C5M CONECT H5 1 C5M CONECT H6 1 C5M CONECT H7 1 N3 CONECT H8 1 C7' CONECT H9 1 C6' CONECT H10 1 C3' CONECT H11 1 O3' CONECT H12 1 C4' CONECT H13 1 C5' CONECT H14 1 C5' CONECT H16 1 OP2 CONECT OP3 2 P H18 CONECT H18 1 OP3 END HET XTF 39 HETNAM XTF [(1R,4R,5S,6R)-5-fluoro-6-hydroxy-4-(5-methyl-2,4-dioxo HETNAM 2 XTF -3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methy HETNAM 3 XTF l dihydrogen phosphate FORMUL XTF C12 H16 F1 N2 O7 P1 RESIDUE XTG 53 CONECT C14 3 C13 C15 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 N1 C17 CONECT N1 3 C12 O10 O11 CONECT O10 1 N1 CONECT O11 1 N1 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 O1 CONECT O1 2 C15 C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 S6 H61 H62 CONECT S6 2 C6 C7 CONECT C7 4 S6 O9 C8 H7 CONECT O9 2 C7 C11 CONECT C11 4 O9 C10 H111 H112 CONECT C10 4 C11 O8 C9 H10 CONECT O8 2 C10 HO8 CONECT C9 4 C10 O7 C8 H9 CONECT O7 2 C9 HO7 CONECT C8 4 C7 C9 O6 H8 CONECT O6 2 C8 HO6 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 C10 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO6 1 O6 END HET XTG 53 HETSYN XTG 4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOP HETSYN 2 XTG YRANOSIDE HETNAM XTG 4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYLOPYRANOSYL-BETA-D-G HETNAM 2 XTG LUCOPYRANOSIDE FORMUL XTG C17 H23 N1 O11 S1 RESIDUE XTH 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O6' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O6' 2 P C6' CONECT C6' 4 O6' C5' H6'1 H6'2 CONECT C5' 4 C6' C4' O5' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' H4T' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 C2' O5' N1 H1' CONECT O5' 2 C5' C1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H4T' 1 O4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET XTH 39 HETSYN XTH 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL THYMINE HETNAM XTH 1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOS HETNAM 2 XTH YL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE FORMUL XTH C11 H17 N2 O8 P1 RESIDUE XTL 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' C6' C3' H4' CONECT C6' 3 C4' C7' H6' CONECT C7' 3 C6' C1' H7' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 C7' C2' N1 H1' CONECT C6 3 C5 N1 H6 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H71 H72 H73 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C1' C6 C2 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT HN3 1 N3 CONECT HOP3 1 OP3 END HET XTL 39 HETNAM XTL [(1S,4R,6R)-6-HYDROXY-4-(THYMIN-9-YL)CYCLOHEX-2-EN-1-YL HETNAM 2 XTL ]METHYL DIHYDROGEN PHOSPHATE FORMUL XTL C12 H17 N2 O7 P1 RESIDUE XTN 18 CONECT N1 3 C2 C8A HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT N5 3 C6 C4A H5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C4A 3 C4 N5 C8A CONECT C8A 3 N1 N8 C4A CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H7 1 C7 CONECT H5 1 N5 END HET XTN 18 HETSYN XTN Xanthopterin HETNAM XTN 2-amino-1,5-dihydropteridine-4,6-dione FORMUL XTN C6 H5 N5 O2 RESIDUE XTR 39 CONECT OP3 2 P HOP3 CONECT C4' 4 C6' C3' C5' H4' CONECT C7' 3 C6' C1' H7' CONECT C6' 3 C4' C7' H6' CONECT C1' 4 C7' N1 C2' H1' CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M H5MA H5MB CONECT C6 3 C5 N1 H6 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 3 C1' C6 C2 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C4' C2' O3' H3' CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 C4' O5' H5' H5'A CONECT O3' 2 C3' HO3' CONECT HOP3 1 OP3 CONECT H4' 1 C4' CONECT H7' 1 C7' CONECT H6' 1 C6' CONECT H1' 1 C1' CONECT H5M 1 C5M CONECT H5MA 1 C5M CONECT H5MB 1 C5M CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO3' 1 O3' CONECT HOP2 1 OP2 END HET XTR 39 HETNAM XTR [(1R,4S,6S)-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydro HETNAM 2 XTR pyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen HETNAM 3 XTR phosphate FORMUL XTR C12 H17 N2 O7 P1 RESIDUE XTS 32 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C1' C3' O2' H2' CONECT O2' 2 C2' HO2' CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' END HET XTS 32 HETSYN XTS XANTHOSINE, 9-BETA-D-RIBOFURANOSYLXANTHINE HETNAM XTS 9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN- HETNAM 2 XTS 2-YL]-3H-PURINE-2,6-DIONE FORMUL XTS C10 H12 N4 O6 RESIDUE XTY 42 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P HO1P CONECT OP2 1 P CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' C8 H1' CONECT O5' 2 P C5' CONECT C2 3 O2 N3 N CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 CP CONECT C6 3 C5 N C8 CONECT N 3 C2 C6 HN CONECT CP 3 C5 C7 HP CONECT CD 3 C8 C7 HD CONECT C8 3 C1' C6 CD CONECT C7 3 CP CD C7A CONECT C7A 4 C7 H7A1 H7A2 H7A3 CONECT O3' 2 C3' HO3' CONECT OP3 2 P HO3P CONECT HO1P 1 OP1 CONECT HO3P 1 OP3 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT HN 1 N CONECT HP 1 CP CONECT HD 1 CD CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT HO3' 1 O3' END HET XTY 42 HETNAM XTY (1R)-1,4-ANHYDRO-2-DEOXY-1-(6-METHYL-2,4-DIOXO-1,2,3,4- HETNAM 2 XTY TETRAHYDROQUINAZOLIN-8-YL)-5-O-PHOSPHONO-D-ERYTHRO-PENT HETNAM 3 XTY ITOL FORMUL XTY C14 H17 N2 O8 P1 RESIDUE XTZ 45 CONECT O3 1 C16 CONECT C16 3 O3 N2 C3 CONECT N2 3 C16 C1 H15 CONECT C3 3 C16 N4 C2 CONECT N4 2 C3 C4 CONECT C4 3 N4 C15 C5 CONECT C15 4 C4 N8 H1 H16 CONECT N8 3 C15 C2 H17 CONECT C2 3 C3 N8 N3 CONECT N3 2 C2 C1 CONECT C1 3 N2 N3 N1 CONECT N1 3 C1 H3 H4 CONECT C5 4 C4 N5 H5 H6 CONECT N5 3 C5 C6 H7 CONECT C6 3 N5 C14 C7 CONECT C14 3 C6 C13 H8 CONECT C13 3 C14 C9 H9 CONECT C9 3 C13 C8 S1 CONECT C8 3 C9 C7 H10 CONECT C7 3 C6 C8 H11 CONECT S1 4 C9 O1 O2 N6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N6 3 S1 C10 H12 CONECT C10 3 N6 S2 N7 CONECT S2 2 C10 C12 CONECT C12 3 S2 C11 H13 CONECT C11 3 C12 N7 H14 CONECT N7 2 C10 C11 CONECT H1 1 C15 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 N5 CONECT H8 1 C14 CONECT H9 1 C13 CONECT H10 1 C8 CONECT H11 1 C7 CONECT H12 1 N6 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 N2 CONECT H16 1 C15 CONECT H17 1 N8 END HET XTZ 45 HETNAM XTZ 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)meth HETNAM 2 XTZ yl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide FORMUL XTZ C16 H16 N8 O3 S2 RESIDUE XU1 23 CONECT C11 3 C12 C10 H1 CONECT C12 3 C11 C8 H2 CONECT C8 3 C12 C1 C7 CONECT C1 3 C8 C5 C2 CONECT C10 3 C11 C9 H3 CONECT C9 3 C10 C7 H4 CONECT C7 3 C8 C9 C6 CONECT C6 3 C7 O1 N2 CONECT O1 1 C6 CONECT N2 3 C6 C5 H5 CONECT C5 3 C1 N2 N1 CONECT N1 2 C5 C4 CONECT C4 3 N1 C3 H6 CONECT C3 3 C4 C2 H7 CONECT C2 3 C1 C3 H8 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C10 CONECT H4 1 C9 CONECT H5 1 N2 CONECT H6 1 C4 CONECT H7 1 C3 CONECT H8 1 C2 END HET XU1 23 HETNAM XU1 benzo[c][1,8]naphthyridin-6(5H)-one FORMUL XU1 C12 H8 N2 O1 RESIDUE XU2 49 CONECT O12 1 C8 CONECT C8 3 O12 C7 N1 CONECT C7 3 C8 C6 C3 CONECT C6 3 C7 C5 H1 CONECT C5 3 C6 C1 H2 CONECT C1 3 C5 C2 H3 CONECT C2 3 C1 C3 H4 CONECT C3 3 C7 C2 C4 CONECT C4 3 C3 C9 C12 CONECT N1 3 C8 C9 H5 CONECT C9 3 C4 N1 N2 CONECT N2 2 C9 C10 CONECT C10 3 N2 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C4 C11 N3 CONECT N3 3 C12 C13 H8 CONECT C13 3 N3 C14 C18 CONECT C14 3 C13 C15 H9 CONECT C15 3 C14 C16 H10 CONECT C18 3 C13 C17 H11 CONECT C17 3 C18 C16 H12 CONECT C16 3 C15 C17 N4 CONECT N4 3 C16 C19 H13 CONECT C19 3 N4 O38 C20 CONECT O38 1 C19 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 C23 H15 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 C25 H17 CONECT C25 3 C20 C24 H18 CONECT H1 1 C6 CONECT H2 1 C5 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 N1 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 N3 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C18 CONECT H12 1 C17 CONECT H13 1 N4 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C25 END HET XU2 49 HETNAM XU2 N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl) HETNAM 2 XU2 amino]phenyl}benzamide FORMUL XU2 C25 H18 N4 O2 RESIDUE XU3 57 CONECT N1 3 C2 C5 C24 CONECT C2 4 N1 C3 H2 H2A CONECT CL2 1 C11 CONECT C3 4 C2 C4 S6 H3 CONECT CL3 1 C30 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 N1 C4 C7 H5 CONECT S6 4 C3 C8 O9 O10 CONECT C7 3 C5 O16 N17 CONECT C8 3 S6 C11 C15 CONECT O9 1 S6 CONECT O10 1 S6 CONECT C11 3 CL2 C8 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C8 C14 H15 CONECT O16 1 C7 CONECT N17 3 C7 C18 HN17 CONECT C18 4 N17 C19 C21 C22 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 HN20 CONECT C21 4 C18 C22 H21 H21A CONECT C22 4 C18 C21 H22 H22A CONECT C24 3 N1 C25 O26 CONECT C25 4 C24 C27 C33 C34 CONECT O26 1 C24 CONECT C27 3 C25 C28 S31 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 CL3 C29 S31 CONECT S31 2 C27 C30 CONECT C33 4 C25 C34 H33 H33A CONECT C34 4 C25 C33 H34 H34A CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN17 1 N17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H19 1 C19 CONECT HN20 1 N20 END HET XU3 57 HETNAM XU3 (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothioph HETNAM 2 XU3 en-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopro HETNAM 3 XU3 pyl]pyrrolidine-2-carboxamide FORMUL XU3 C23 H23 Cl2 N3 O4 S2 RESIDUE XU5 63 CONECT CL 1 C16 CONECT C1 4 C2 N10 C13 H1 CONECT C2 3 C1 N3 O6 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C7 C8 CONECT C5 3 C4 N9 H5 CONECT O6 1 C2 CONECT C7 4 C4 C8 H7 H7A CONECT C8 4 C4 C7 H8 H8A CONECT N9 2 C5 HN9 CONECT N10 3 C1 C11 C24 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C13 S14 H12 CONECT C13 4 C1 C12 H13 H13A CONECT S14 4 C12 C15 O22 O23 CONECT C15 3 S14 C16 C20 CONECT C16 3 CL C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O22 1 S14 CONECT O23 1 S14 CONECT C24 3 N10 O25 C27 CONECT O25 1 C24 CONECT C26 4 C27 C28 H26 H26A CONECT C27 4 C24 C26 C28 C33 CONECT C28 4 C26 C27 H28 H28A CONECT C29 3 C30 C34 H29 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C27 C32 C34 CONECT C34 3 C29 C33 H34 CONECT C35 4 C30 H35 H35A H35B CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET XU5 63 HETNAM XU5 (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cy HETNAM 2 XU5 clopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-py HETNAM 3 XU5 rrolidine-2-carboxamide FORMUL XU5 C26 H28 Cl1 N3 O4 S1 RESIDUE XUA 40 CONECT P 4 OP1 OP2 OP3 O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT OP1 1 P CONECT C2' 4 C1' SE2' C3' H2' CONECT SE2' 2 C2' CA' CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 P C5' CONECT CA' 4 SE2' HA1 HA2 HA3 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HOP2 1 OP2 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HA1 1 CA' CONECT HA2 1 CA' CONECT HA3 1 CA' END HET XUA 40 HETNAM XUA 2'-Se-methyl-2'-selenoadenosine 5'-(dihydrogen phosphat HETNAM 2 XUA e) FORMUL XUA C11 H16 N5 O6 P1 Se1 RESIDUE XUG 41 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' SE2' C3' H2' CONECT SE2' 2 C2' CA' CONECT CA' 4 SE2' HA'1 HA'2 HA'3 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HA'3 1 CA' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET XUG 41 HETSYN XUG (D)-2'-METHYLSELENYL-2'-DEOXYGUANOSINE-5'-PHOSPHATE HETNAM XUG 2'-SE-METHYL-2'-SELENOGUANOSINE 5'-(DIHYDROGEN PHOSPHAT HETNAM 2 XUG E) FORMUL XUG C11 H16 N5 O7 P1 Se1 RESIDUE XUL 20 CONECT C1 4 C2 O1 H11 H12 CONECT C2 3 C1 C3 O2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 1 C2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET XUL 20 HETNAM XUL D-XYLULOSE FORMUL XUL C5 H10 O5 RESIDUE XV1 31 CONECT CAA 3 CAB CAC CAF CONECT CAB 4 CAA CAD HAB HABA CONECT CAC 3 CAA CAE OAK CONECT CAD 3 CAB CAH CAL CONECT CAE 3 CAC NAG CAI CONECT CAF 3 CAA CAJ HAF CONECT NAG 2 CAE CAM CONECT CAH 3 CAD CAN HAH CONECT CAI 3 CAE CAJ CAO CONECT CAJ 3 CAF CAI HAJ CONECT OAK 2 CAC HOAK CONECT CAL 3 CAD CAP FAS CONECT CAM 3 NAG CAQ HAM CONECT CAN 3 CAH CAR HAN CONECT CAO 3 CAI CAQ HAO CONECT CAP 3 CAL CAR HAP CONECT CAQ 3 CAM CAO HAQ CONECT CAR 3 CAN CAP HAR CONECT FAS 1 CAL CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HOAK 1 OAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR END HET XV1 31 HETNAM XV1 7-(2-fluorobenzyl)quinolin-8-ol FORMUL XV1 C16 H12 F1 N1 O1 RESIDUE XV6 92 CONECT O1 1 C1 CONECT O4 2 C4 HO41 CONECT O5 2 C5 HO51 CONECT N2 3 C1 C2 C3 CONECT N7 3 C1 C6 C7 CONECT C1 3 O1 N2 N7 CONECT C2 4 N2 C20 H21 H22 CONECT C3 4 N2 C4 C31 H31 CONECT C4 4 O4 C3 C5 H41 CONECT C5 4 O5 C4 C6 H51 CONECT C6 4 N7 C5 C61 H61 CONECT C7 4 N7 C70 H71 H72 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C34 C36 H351 CONECT C36 3 C35 C37 H361 CONECT C37 3 C32 C36 H371 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H631 CONECT C64 3 C63 C65 H641 CONECT C65 3 C64 C66 H651 CONECT C66 3 C65 C67 H661 CONECT C67 3 C62 C66 H671 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C20 C24 H251 CONECT C26 3 C22 O26 N26 CONECT O26 1 C26 CONECT N26 3 C26 C27 HN26 CONECT N27 2 C27 C28 CONECT C27 3 N26 N27 S29 CONECT C28 3 N27 C29 H281 CONECT S29 2 C27 C29 CONECT C29 3 C28 S29 H291 CONECT C70 3 C7 C71 C75 CONECT C71 3 C70 C72 H711 CONECT C72 3 C71 C73 C76 CONECT C73 3 C72 C74 H731 CONECT C74 3 C73 C75 H741 CONECT C75 3 C70 C74 H751 CONECT C76 3 C72 O76 N76 CONECT O76 1 C76 CONECT N76 3 C76 C77 HN76 CONECT N77 2 C77 C78 CONECT C77 3 N76 N77 S79 CONECT C78 3 N77 C79 H781 CONECT S79 2 C77 C79 CONECT C79 3 C78 S79 H791 CONECT HO41 1 O4 CONECT HO51 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 C35 CONECT H361 1 C36 CONECT H371 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H631 1 C63 CONECT H641 1 C64 CONECT H651 1 C65 CONECT H661 1 C66 CONECT H671 1 C67 CONECT H211 1 C21 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT HN26 1 N26 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H711 1 C71 CONECT H731 1 C73 CONECT H741 1 C74 CONECT H751 1 C75 CONECT HN76 1 N76 CONECT H781 1 C78 CONECT H791 1 C79 END HET XV6 92 HETSYN XV6 XV638 HETNAM XV6 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6- HETNAM 2 XV6 DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE- HETNAM 3 XV6 1,3(2H)-DIYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE HETNAM 4 XV6 ] FORMUL XV6 C41 H38 N6 O5 S2 RESIDUE XVE 41 CONECT C91 4 CL C92 H911 H912 CONECT CL 1 C91 CONECT C1 4 C2 N3 C92 H1 CONECT C2 4 C1 C5 H21C H22C CONECT N3 3 C1 C6 H3 CONECT C92 3 C91 C1 O8 CONECT C5 3 C2 C9 C10 CONECT C6 3 N3 O11 O12 CONECT O8 1 C92 CONECT C9 3 C5 C14 H9 CONECT C10 3 C5 C15 H10 CONECT O11 2 C6 C16 CONECT O12 1 C6 CONECT C14 3 C9 C17 H14 CONECT C15 3 C10 C17 H15 CONECT C16 4 O11 C18 H161 H162 CONECT C17 3 C14 C15 H17 CONECT C18 3 C16 C19 C20 CONECT C19 3 C18 C21 H19 CONECT C20 3 C18 C22 H20 CONECT C21 3 C19 C23 H21 CONECT C22 3 C20 C23 H22 CONECT C23 3 C21 C22 H23 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H1 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET XVE 41 HETNAM XVE PHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL HETNAM 2 XVE ]CARBAMATE FORMUL XVE C18 H18 Cl1 N1 O3 RESIDUE XW1 31 CONECT C1 3 C17 O91 O92 CONECT N 3 CA HN H2 CONECT CA 4 N C13 C HA CONECT C13 4 CA C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C17 H15 H9 CONECT C17 4 C1 C15 H17 H111 CONECT C 3 CA O OXT CONECT O 1 C CONECT O91 1 C1 CONECT O92 2 C1 C93 CONECT C93 4 O92 C94 H93 H11 CONECT C94 4 C93 H94 H94A H141 CONECT OXT 2 C HXT CONECT HN 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H9 1 C15 CONECT H17 1 C17 CONECT H111 1 C17 CONECT H93 1 C93 CONECT H11 1 C93 CONECT H94 1 C94 CONECT H94A 1 C94 CONECT H141 1 C94 CONECT HXT 1 OXT END HET XW1 31 HETNAM XW1 (2S)-2-amino-7-ethoxy-7-oxoheptanoic acid FORMUL XW1 C9 H17 N1 O4 RESIDUE XWG 67 CONECT CL1 1 C25 CONECT C25 3 CL1 C24 S1 CONECT C24 3 C25 C22 H24 CONECT C22 3 C24 C20 H22 CONECT S1 2 C25 C20 CONECT C20 3 C22 S1 C17 CONECT C17 3 C20 C16 O10 CONECT C16 3 C17 C4 H16 CONECT O10 2 C17 N9 CONECT N9 2 O10 C4 CONECT C4 3 C16 N9 C1 CONECT C1 4 C4 N3 C2 H1 CONECT N3 3 C1 C7 C8 CONECT C7 4 N3 C14 C5 H7 CONECT C14 4 C7 C15 H141 H142 CONECT C15 4 C14 C8 H151 H152 CONECT C8 4 N3 C15 H82 H81 CONECT C5 4 C7 C2 C11 H5 CONECT C2 4 C1 C5 C6 H2 CONECT C6 3 C2 O13 N12 CONECT O13 1 C6 CONECT C11 3 C5 O18 N12 CONECT O18 1 C11 CONECT N12 3 C6 C11 C19 CONECT C19 4 N12 C21 H191 H192 CONECT C21 4 C19 C23 H211 H212 CONECT C23 4 C21 N29 H231 H232 CONECT N29 4 C23 C34 C31 C30 CONECT C34 4 N29 C35 H341 H342 CONECT C35 4 C34 O36 H351 H352 CONECT O36 2 C35 H36 CONECT C31 4 N29 C33 H311 H312 CONECT C33 4 C31 C32 H331 H332 CONECT C32 4 C33 C30 H321 H322 CONECT C30 4 N29 C32 H301 H302 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H16 1 C16 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 O36 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 END HET XWG 67 HETNAM XWG (3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,2-OX HETNAM 2 XWG AZOL-3-YL]-2-[3-[1-(2-HYDROXYETHYL)PYRROLIDIN-1-IUM-1-Y HETNAM 3 XWG L]PROPYL]-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYR HETNAM 4 XWG ROLIZINE-1,3-DIONE FORMUL XWG C25 H32 Cl1 N4 O4 S1 1+ RESIDUE XWW 50 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 N1 N2 CONECT N1 2 C3 C4 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 F1 CONECT C6 3 C5 N2 H6 CONECT N2 2 C3 C6 CONECT F1 1 C5 CONECT N3 3 C2 C7 H3 CONECT C7 3 N3 N4 N6 CONECT N4 2 C7 C8 CONECT C8 3 N4 N5 N8 CONECT N5 2 C8 C9 CONECT C9 3 N5 N6 N7 CONECT N6 2 C7 C9 CONECT N7 3 C9 C10 C13 CONECT C10 4 N7 C11 H101 H102 CONECT C11 4 C10 O1 H111 H112 CONECT O1 2 C11 C12 CONECT C12 4 O1 C13 H121 H122 CONECT C13 4 N7 C12 H131 H132 CONECT N8 3 C8 C14 H8 CONECT C14 3 N8 C15 N10 CONECT C15 3 C14 N9 H15 CONECT N9 3 C15 C16 C17 CONECT C16 3 N9 N10 H16 CONECT N10 2 C14 C16 CONECT C17 4 N9 H171 H172 H173 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET XWW 50 HETNAM XWW N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methyli HETNAM 2 XWW midazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine FORMUL XWW C17 H21 F1 N10 O1 RESIDUE XX1 35 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE C6 HZ CONECT C6 3 NZ C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 N9 H8 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 HC2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 2 C8 C4 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ 1 NZ CONECT HN7 1 N7 CONECT H8 1 C8 CONECT HC2 1 C2 END HET XX1 35 HETNAM XX1 N~6~-7H-PURIN-6-YL-L-LYSINE FORMUL XX1 C11 H16 N6 O2 RESIDUE XX2 15 CONECT O11 1 N9 CONECT N9 3 O11 O10 C4 CONECT O10 1 N9 CONECT C4 3 N9 C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O8 C1 CONECT O8 2 C2 HO8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O7 CONECT O7 1 C1 CONECT H3 1 C3 CONECT HO8 1 O8 CONECT H5 1 C5 CONECT H6 1 C6 END HET XX2 15 HETNAM XX2 1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED FORMUL XX2 C6 H4 N1 O4 RESIDUE XX3 18 CONECT O8 2 C2 HO8 CONECT C2 4 O8 O12 C1 C3 CONECT O12 2 C2 O13 CONECT O13 2 O12 HO13 CONECT C1 3 C2 O7 C6 CONECT O7 1 C1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C3 3 C2 C4 H31 CONECT C4 3 C5 C3 N9 CONECT N9 3 C4 O10 O11 CONECT O10 1 N9 CONECT O11 1 N9 CONECT HO8 1 O8 CONECT HO13 1 O13 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H31 1 C3 END HET XX3 18 HETNAM XX3 (1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3, HETNAM 2 XX3 5-DIENE FORMUL XX3 C6 H5 N1 O6 RESIDUE XX4 61 CONECT C01 4 N02 H011 H012 H013 CONECT N02 3 C01 C03 C26 CONECT C03 3 N02 O04 C05 CONECT O04 1 C03 CONECT C05 4 C03 C06 H051 H052 CONECT C06 4 C05 N07 H061 H062 CONECT N07 3 C06 C08 C24 CONECT C08 4 N07 C09 H081 H082 CONECT C09 3 C08 C10 C22 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 O13 C14 CONECT O13 1 C12 CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C20 3 C11 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C09 C21 N23 CONECT N23 2 C22 C24 CONECT C24 3 N07 N23 N25 CONECT N25 3 C24 H251 H252 CONECT C26 4 N02 C27 C31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C26 C30 H311 H312 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 END HET XX4 61 HETNAM XX4 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N HETNAM 2 XX4 -METHYLPROPANAMIDE FORMUL XX4 C25 H30 N4 O2 RESIDUE XX5 51 CONECT O1 1 C2 CONECT C2 3 O1 O3 C4 CONECT O3 2 C2 HO1 CONECT C4 4 C2 C5 N9 HC4 CONECT C5 4 C4 C6 HC51 HC52 CONECT C6 4 C5 C7 C8 HC6 CONECT C7 4 C6 HC71 HC72 HC73 CONECT C8 4 C6 HC81 HC82 HC83 CONECT N9 3 C4 C10 HN9 CONECT C10 4 N9 C11 C14 H10 CONECT C11 3 C10 O12 O13 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT C14 4 C10 C15 H141 H142 CONECT C15 3 C14 C16 N19 CONECT C16 3 C15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N17 N19 H18 CONECT N19 3 C15 C18 C20 CONECT C20 4 N19 C21 H201 H202 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 CL24 C25 CONECT CL24 1 C23 CONECT C25 3 C23 C27 H25 CONECT C26 3 C21 C27 H26 CONECT C27 3 C25 C26 CL28 CONECT CL28 1 C27 CONECT HC4 1 C4 CONECT HC51 1 C5 CONECT HC52 1 C5 CONECT HC6 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC73 1 C7 CONECT HC81 1 C8 CONECT HC82 1 C8 CONECT HC83 1 C8 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H12 1 O12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HO1 1 O3 END HET XX5 51 HETSYN XX5 MLN-4760 HETNAM XX5 (S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLORO-BENZYL)-3H-IMIDAZ HETNAM 2 XX5 OL-4-YL]-ETHYLAMINO}-4-METHYL-PENTANOIC ACID FORMUL XX5 C19 H23 Cl2 N3 O4 RESIDUE XX6 48 CONECT O4 2 C19 H4 CONECT C19 4 O4 C18 H191 H192 CONECT C18 4 C19 C20 N H18 CONECT C20 4 C18 O3 H201 H202 CONECT O3 2 C20 H3 CONECT N 3 C18 C17 H CONECT C17 4 N C16 H171 H172 CONECT C16 4 C17 O2 C15 H16 CONECT O2 2 C16 H2 CONECT C15 4 C16 O1 H151 H152 CONECT O1 2 C15 C10 CONECT C10 3 O1 C5 C9 CONECT C5 3 C10 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 HA CONECT C3 3 C2 C4 HB CONECT C4 3 C5 C3 C7 CONECT C7 3 C4 C11 C8 CONECT C11 3 C7 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C8 H14 CONECT C8 3 C7 C14 C9 CONECT C9 3 C10 C8 H9 CONECT H4 1 O4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H 1 N CONECT H3 1 O3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 C16 CONECT H2 1 O2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HA 1 C2 CONECT HB 1 C3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET XX6 48 HETSYN XX6 (R)-DIHYDROXY-PHENANTHRENOLOL HETNAM XX6 2-{[(2R)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PRO HETNAM 2 XX6 PANE-1,3-DIOL FORMUL XX6 C20 H23 N1 O4 RESIDUE XX7 48 CONECT O4 2 C19 H4 CONECT C19 4 O4 C18 H191 H192 CONECT C18 4 C19 C20 N H18 CONECT C20 4 C18 O3 H201 H202 CONECT O3 2 C20 H3 CONECT N 3 C18 C17 H CONECT C17 4 N C16 H171 H172 CONECT O2 2 C16 H2 CONECT C15 4 O1 C16 H151 H152 CONECT O1 2 C15 C10 CONECT C10 3 O1 C5 C9 CONECT C5 3 C10 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 HA CONECT C3 3 C2 C4 HB CONECT C4 3 C5 C3 C7 CONECT C7 3 C4 C11 C8 CONECT C11 3 C7 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C8 H14 CONECT C8 3 C7 C14 C9 CONECT C9 3 C10 C8 H9 CONECT C16 4 C17 O2 C15 H16 CONECT H4 1 O4 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H 1 N CONECT H3 1 O3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H16 1 C16 CONECT H2 1 O2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H1 1 C1 CONECT HA 1 C2 CONECT HB 1 C3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET XX7 48 HETNAM XX7 2-{[(2S)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PRO HETNAM 2 XX7 PANE-1,3-DIOL FORMUL XX7 C20 H23 N1 O4 RESIDUE XX8 32 CONECT CM2 4 C2A H1 H2 H3 CONECT N4A 3 C4A H4 H5 CONECT O01 2 C6 H6 CONECT C6 4 O01 C5 H7 H8 CONECT C2 3 C01 C30 H9 CONECT C5 3 C6 C4 C28 CONECT C4 3 C5 C01 H10 CONECT C01 3 C2 C4 C7A CONECT C7A 4 C01 C5A H11 H12 CONECT C4A 3 N4A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 CM2 N3A N1A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A H13 CONECT C5A 3 C7A C4A C6A CONECT C28 3 C5 C30 H14 CONECT C30 3 C2 C28 H15 CONECT H1 1 CM2 CONECT H2 1 CM2 CONECT H3 1 CM2 CONECT H4 1 N4A CONECT H5 1 N4A CONECT H6 1 O01 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C2 CONECT H10 1 C4 CONECT H11 1 C7A CONECT H12 1 C7A CONECT H13 1 C6A CONECT H14 1 C28 CONECT H15 1 C30 END HET XX8 32 HETNAM XX8 {3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}metha HETNAM 2 XX8 nol FORMUL XX8 C13 H15 N3 O1 RESIDUE XX9 60 CONECT CLH 1 CAW CONECT CAW 3 CLH CAQ CBC CONECT CAQ 3 CAW CBA H1 CONECT CBA 3 CAQ NBD CAR CONECT NBD 3 CBA CAB CAA CONECT CAB 4 NBD H2 H3 H4 CONECT CAA 4 NBD H5 H6 H7 CONECT CAR 3 CBA CAX H8 CONECT CAX 3 CAR CLI CBC CONECT CLI 1 CAX CONECT CBC 3 CAW CAX CAU CONECT CAU 3 CBC OAF NBE CONECT OAF 1 CAU CONECT NBE 3 CAU CAT CAZ CONECT CAT 4 NBE CAY H9 H10 CONECT CAY 3 CAT CAN CAO CONECT CAN 3 CAY CAK H11 CONECT CAK 3 CAN CAJ H12 CONECT CAJ 3 CAK CAL H13 CONECT CAL 3 CAJ CAO H14 CONECT CAO 3 CAY CAL H15 CONECT CAZ 3 NBE CAS CAP CONECT CAS 3 CAZ CBB H16 CONECT CAP 3 CAZ CAM H17 CONECT CAM 3 CAP CAV H18 CONECT CAV 3 CAM OAG CBB CONECT OAG 2 CAV H19 CONECT CBB 3 CAS CAV CBF CONECT CBF 4 CBB CAD CAE CAC CONECT CAD 4 CBF H20 H21 H22 CONECT CAE 4 CBF H23 H24 H25 CONECT CAC 4 CBF H26 H27 H28 CONECT H1 1 CAQ CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAB CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAR CONECT H9 1 CAT CONECT H10 1 CAT CONECT H11 1 CAN CONECT H12 1 CAK CONECT H13 1 CAJ CONECT H14 1 CAL CONECT H15 1 CAO CONECT H16 1 CAS CONECT H17 1 CAP CONECT H18 1 CAM CONECT H19 1 OAG CONECT H20 1 CAD CONECT H21 1 CAD CONECT H22 1 CAD CONECT H23 1 CAE CONECT H24 1 CAE CONECT H25 1 CAE CONECT H26 1 CAC CONECT H27 1 CAC CONECT H28 1 CAC END HET XX9 60 HETNAM XX9 N-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro- HETNAM 2 XX9 4-(dimethylamino)benzamide FORMUL XX9 C26 H28 Cl2 N2 O2 RESIDUE XXA 34 CONECT C 3 O CA OXT CONECT N 3 CA CN H1 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA OG1 CG2 HB CONECT CE 3 CZ CD2 HE CONECT CH 3 CT CZ HH CONECT CN 4 N HN HNA H8 CONECT CT 3 CH HT HTA CONECT CZ 3 CE CH HZ CONECT CD1 4 CG2 HD1 HD1A HD1B CONECT CD2 4 CE CG2 HD2 HD2A CONECT OG1 2 CB HOG1 CONECT CG2 4 CB CD1 CD2 HG2 CONECT OXT 2 C HXT CONECT H1 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HE 1 CE CONECT HH 1 CH CONECT HN 1 CN CONECT HNA 1 CN CONECT H8 1 CN CONECT HT 1 CT CONECT HTA 1 CT CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HOG1 1 OG1 CONECT HG2 1 CG2 CONECT HXT 1 OXT END HET XXA 34 HETNAM XXA 2,4,5-trideoxy-2-(methylamino)-4-[(2E)-penta-2,4-dien-1 HETNAM 2 XXA -yl]-L-xylonic acid FORMUL XXA C11 H19 N1 O3 RESIDUE XXB 24 CONECT C1 3 O1 C2 O2 CONECT N1 3 C2 N2 C5 CONECT O1 1 C1 CONECT C2 3 C1 N1 C3 CONECT N2 2 N1 C4 CONECT O2 2 C1 HO2 CONECT C3 3 C2 C4 H3 CONECT C4 3 N2 C3 H4 CONECT C5 4 N1 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET XXB 24 HETNAM XXB 1-butyl-1H-pyrazole-5-carboxylic acid FORMUL XXB C8 H12 N2 O2 RESIDUE XXC 33 CONECT O2 1 C10 CONECT C10 3 O2 O1 C6 CONECT O1 2 C10 H1 CONECT C6 4 C10 C4 H2 H3 CONECT C4 4 C6 C2 H4 H5 CONECT C2 4 C4 C1 H6 H7 CONECT C1 4 C2 C3 H8 H9 CONECT C3 4 C1 C5 H10 H11 CONECT C5 4 C3 C7 H12 H13 CONECT C7 3 C5 C9 C8 CONECT C9 3 C7 C12 H14 CONECT C12 3 C9 C13 H15 CONECT C13 3 C12 C11 H16 CONECT C11 3 C13 C8 H17 CONECT C8 3 C7 C11 H18 CONECT H1 1 O1 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C9 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C11 CONECT H18 1 C8 END HET XXC 33 HETNAM XXC 7-phenylheptanoic acid FORMUL XXC C13 H18 O2 RESIDUE XXD 20 CONECT O1 2 C11 HO1 CONECT O5 2 C10 HO5 CONECT O7 2 C13 HO7 CONECT C10 4 O5 C15 H10 H10A CONECT C11 4 O1 C13 H11 H11A CONECT C13 4 O7 C11 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C10 C14 H15 H15A CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 END HET XXD 20 HETNAM XXD (2S)-pentane-1,2,5-triol FORMUL XXD C5 H12 O3 RESIDUE XXG 19 CONECT O7 1 C1 CONECT C1 3 O7 C2 C6 CONECT C2 4 C1 O13 O8 C3 CONECT O13 2 C2 HO13 CONECT O8 2 C2 HO8 CONECT C3 3 C2 C4 H3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 S9 CONECT S9 4 C4 O12 O10 O11 CONECT O12 1 S9 CONECT O10 2 S9 HO10 CONECT O11 1 S9 CONECT HO13 1 O13 CONECT HO8 1 O8 CONECT H5 1 C5 CONECT HO10 1 O10 CONECT H3 1 C3 CONECT H6 1 C6 END HET XXG 19 HETSYN XXG 1,1-dihydroxy-2-keto-5-sulfonyl-cyclohexa-3,5-diene HETNAM XXG 3,3-dihydroxy-4-oxocyclohexa-1,5-diene-1-sulfonic acid FORMUL XXG C6 H6 O6 S1 RESIDUE XXH 16 CONECT O3 1 C5 CONECT C4 3 C5 C6 C3 CONECT C5 3 O3 C4 H1 CONECT C6 3 C4 C7 H2 CONECT N1 3 C1 O1 O2 CONECT C7 3 C6 C1 H3 CONECT C3 3 C4 C2 H4 CONECT C2 3 C3 C1 H5 CONECT C1 3 N1 C7 C2 CONECT O1 1 N1 CONECT O2 1 N1 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C3 CONECT H5 1 C2 END HET XXH 16 HETNAM XXH 4-nitrobenzaldehyde FORMUL XXH C7 H5 N1 O3 RESIDUE XXK 44 CONECT O25 2 C24 H1 CONECT C24 3 O25 C23 C26 CONECT C23 3 C24 C22 H2 CONECT C22 3 C23 C21 N28 CONECT C21 3 C22 C20 H3 CONECT C26 3 C24 C20 H4 CONECT C20 3 C21 C26 C19 CONECT C19 3 C20 N10 N18 CONECT N10 2 C19 C09 CONECT C09 3 N10 C05 C08 CONECT C05 3 C09 C04 C06 CONECT C04 3 C05 C03 H5 CONECT C03 3 C04 C02 H6 CONECT C02 3 C03 N01 H7 CONECT N18 2 C19 C11 CONECT C11 3 N18 C08 N12 CONECT C08 3 C09 C11 O07 CONECT O07 2 C08 C06 CONECT C06 3 C05 O07 N01 CONECT N01 2 C02 C06 CONECT N12 3 C11 C17 C13 CONECT C17 4 N12 C16 H8 H9 CONECT C16 4 C17 O15 H10 H11 CONECT O15 2 C16 C14 CONECT C14 4 O15 C13 H12 H13 CONECT C13 4 N12 C14 H14 H15 CONECT N28 3 C22 H16 H17 CONECT H1 1 O25 CONECT H2 1 C23 CONECT H3 1 C21 CONECT H4 1 C26 CONECT H5 1 C04 CONECT H6 1 C03 CONECT H7 1 C02 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 N28 CONECT H17 1 N28 END HET XXK 44 HETNAM XXK 3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2- HETNAM 2 XXK d]pyrimidin-2-yl]phenol FORMUL XXK C19 H17 N5 O3 RESIDUE XXP 18 CONECT O8 1 N7 CONECT N7 3 O8 O9 C5 CONECT O9 1 N7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O10 H6 CONECT O10 2 C6 HO10 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 O11 C1 CONECT O11 1 C2 CONECT C1 3 C2 O12 O13 CONECT O12 1 C1 CONECT O13 2 C1 HO13 CONECT H6 1 C6 CONECT HO10 1 O10 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO13 1 O13 END HET XXP 18 HETNAM XXP 2-KETO,5-NITRO,6-HYDROXY-3,5-HEXADIENOIC ACID FORMUL XXP C6 H5 N1 O6 RESIDUE XXR 23 CONECT O4 2 C4 H1 CONECT C4 4 O4 C5 C3 H2 CONECT C5 4 C4 C6 O5 H3 CONECT C6 4 C5 H4 H5 H6 CONECT C3 4 C4 O3 C2 H7 CONECT O3 2 C3 H8 CONECT C2 4 C3 O2 C1 H9 CONECT O2 2 C2 H10 CONECT C1 4 C2 O5 O1 H11 CONECT O5 2 C5 C1 CONECT O1 2 C1 H12 CONECT H1 1 O4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C3 CONECT H8 1 O3 CONECT H9 1 C2 CONECT H10 1 O2 CONECT H11 1 C1 CONECT H12 1 O1 END HET XXR 23 HETSYN XXR D-Rhamnose HETNAM XXR 6-deoxy-alpha-D-mannopyranose FORMUL XXR C6 H12 O5 RESIDUE XXX 48 CONECT O3 2 C4 HO3 CONECT C4 4 O3 C5 C9 H4 CONECT C5 4 C4 O4 C6 H5 CONECT O4 2 C5 HO4 CONECT C6 4 C5 N1 C7 H6 CONECT N1 3 C6 HN11 HN12 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 N2 C9 H8 CONECT N2 3 C8 HN21 HN22 CONECT C9 4 C4 C8 O5 H9 CONECT O5 2 C9 C10 CONECT C10 4 O5 O6 C15 H10 CONECT O6 2 C10 C11 CONECT C11 4 O6 C12 C13 H11 CONECT C12 4 C11 N3 H121 H122 CONECT N3 3 C12 HN31 HN32 CONECT C13 4 C11 O7 C14 H13 CONECT O7 2 C13 HO7 CONECT C14 4 C13 O8 C15 H14 CONECT O8 2 C14 HO8 CONECT C15 4 C10 C14 N4 H15 CONECT N4 3 C15 HN41 HN42 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H13 1 C13 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT HO8 1 O8 CONECT H15 1 C15 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET XXX 48 HETSYN XXX NEOMYCIN A, NEAMINE HETNAM XXX (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DI HETNAM 2 XXX HYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDR HETNAM 3 XXX O-2H-PYRAN-3,4-DIOL FORMUL XXX C12 H26 N4 O6 RESIDUE XXY 37 CONECT C1 3 N2 N3 CA1 CONECT N2 2 C1 CA2 CONECT CA2 3 N2 C2 CB2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA1 4 C1 N1 CB1 HA1 CONECT N1 3 CA1 HN11 HN12 CONECT CB1 4 CA1 CG1 OG1 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT OG1 2 CB1 HOG1 CONECT CA3 4 N3 C3 HA31 HA32 CONECT C3 3 CA3 OXT O3 CONECT OXT 2 C3 HOXT CONECT CB2 4 CA2 CG2 HB21 HB22 CONECT CG2 3 CB2 ND1 CD2 CONECT ND1 3 CG2 CE1 HND1 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 2 CE1 CD2 CONECT CD2 3 CG2 NE2 HD2 CONECT O3 1 C3 CONECT HA1 1 CA1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HOG1 1 OG1 CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HOXT 1 OXT CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HND1 1 ND1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 END HET XXY 37 HETSYN XXY CHROMOPHORE THR-HIS-GLY HETNAM XXY 2-[(1R,2R)-1-amino-2-hydroxypropyl]-1-(carboxymethyl)-4 HETNAM 2 XXY -(1H-imidazol-5-ylmethyl)-1H-imidazol-5-olate FORMUL XXY C12 H16 N5 O4 1- RESIDUE XXZ 49 CONECT F1 1 C2 CONECT C2 3 F1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C1 H4 CONECT C1 3 C4 C6 H1 CONECT C6 3 C1 C7 N1 CONECT C7 3 C2 C6 CG CONECT CG 3 C7 N20 N21 CONECT N20 2 CG C5 CONECT N21 3 CG H211 H212 CONECT N1 3 C6 C5 HN1 CONECT C5 4 N20 N1 C10 C14 CONECT C10 4 C5 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C13 C15 CONECT C13 4 N12 C14 H131 H132 CONECT C14 4 C5 C13 H141 H142 CONECT C15 3 N12 O16 CZ CONECT O16 1 C15 CONECT C18 3 CD2 CZ H18 CONECT NH 3 CB HNH1 HNH2 CONECT CB 4 NH C8 HB1 HB2 CONECT C8 3 CB CD1 CD2 CONECT CD1 3 C8 CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 C18 C8 HD2 CONECT CZ 3 C15 C18 CE1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H211 1 N21 CONECT H212 1 N21 CONECT HN1 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H18 1 C18 CONECT HNH1 1 NH CONECT HNH2 1 NH CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 END HET XXZ 49 HETSYN XXZ AR-C120011 HETNAM XXZ 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDI HETNAM 2 XXZ NE-4,2'-QUINAZOLIN]-4'-AMINE FORMUL XXZ C20 H22 F1 N5 O1 RESIDUE XY1 36 CONECT C29 3 O30 C26 OXT CONECT O30 1 C29 CONECT C26 3 C29 C25 C27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C23 H28 CONECT C23 3 C24 C28 N21 CONECT N21 2 C23 N20 CONECT N20 2 N21 C18 CONECT C18 3 N20 C17 C19 CONECT C17 3 C18 O22 C16 CONECT O22 2 C17 H22 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C9 H15 CONECT C19 3 C18 C9 H19 CONECT C9 3 C15 C19 C14 CONECT C14 4 C9 C12 H141 H142 CONECT C12 4 C14 N3 H121 H122 CONECT N3 3 C12 H31N H32N CONECT OXT 2 C29 HXT CONECT HXT 1 OXT CONECT H25 1 C25 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H19 1 C19 CONECT H22 1 O22 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H31N 1 N3 CONECT H32N 1 N3 END HET XY1 36 HETSYN XY1 4-[5-(2-Aminoethyl)-2-hydroxyphenylazo]-benzoic acid HETNAM XY1 4-[(E)-[5-(2-azanylethyl)-2-oxidanyl-phenyl]diazenyl]be HETNAM 2 XY1 nzoic acid FORMUL XY1 C15 H15 N3 O3 RESIDUE XY2 36 CONECT C1 3 C2 N8 C21 CONECT C2 3 C1 C3 N5 CONECT C3 3 C2 N7 C4 CONECT C19 4 C17 H191 H192 H193 CONECT C17 3 C19 O18 N15 CONECT O18 1 C17 CONECT N15 3 C17 C16 C14 CONECT C16 4 N15 H161 H162 H163 CONECT C14 4 N15 C13 H141 H142 CONECT C13 4 C14 N11 H131 H132 CONECT N11 3 C13 C12 C4 CONECT C12 4 N11 H121 H122 H123 CONECT N5 2 C2 O6 CONECT O6 2 N5 N7 CONECT N7 2 C3 O6 CONECT N8 3 C1 O10 O9 CONECT O10 1 N8 CONECT O9 1 N8 CONECT C21 3 C1 C20 H21 CONECT C20 3 C21 C4 H20 CONECT C4 3 C3 N11 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H21 1 C21 CONECT H20 1 C20 END HET XY2 36 HETNAM XY2 N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZ HETNAM 2 XY2 OL-4-YL)ETHYLENEDIAMINE FORMUL XY2 C12 H15 N5 O4 RESIDUE XY3 72 CONECT N1 2 C84 C1 CONECT N3 3 C20 C21 C24 CONECT C4 2 C5 C3 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 H10 CONECT C13 3 N2 C14 C18 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 C18 C19 CONECT C20 4 N3 C16 H20 H20A CONECT C21 4 N3 C22 H21 H21A CONECT C22 4 C21 N4 H22 H22A CONECT C24 4 N3 C23 H24 H24A CONECT C26 4 N82 H26 H26A H26B CONECT C81 3 O2 C84 N5 CONECT O2 1 C81 CONECT N82 3 C26 C84 C2 CONECT C84 3 N1 C81 N82 CONECT C1 3 N1 C2 H1 CONECT C2 3 N82 C1 C3 CONECT C3 2 C4 C2 CONECT C9 3 C8 C10 C12 CONECT C11 4 C6 H11 H11A H11B CONECT C12 3 C9 O1 N2 CONECT O1 1 C12 CONECT N2 3 C13 C12 HN2 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 C20 CONECT C18 3 C13 C17 H18 CONECT C19 4 C17 F1 F2 F3 CONECT F1 1 C19 CONECT F2 1 C19 CONECT F3 1 C19 CONECT C23 4 C24 N4 H23 H23A CONECT C25 4 N4 C27 H25 H25A CONECT N4 3 C22 C23 C25 CONECT N5 3 C81 HN5 HN5A CONECT C27 4 C25 O3 H27 H27A CONECT O3 2 C27 HO3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO3 1 O3 END HET XY3 72 HETNAM XY3 5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3- HETNAM 2 XY3 (trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethyn HETNAM 3 XY3 yl]-1-methyl-1H-imidazole-2-carboxamide FORMUL XY3 C29 H31 F3 N6 O3 RESIDUE XYA 32 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N6 3 C6 HN61 HN62 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H3 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H3 1 O3' END HET XYA 32 HETSYN XYA 9-BETA-D-XYLOFURANOSYL-ADENINE HETNAM XYA 2-(6-AMINO-OCTAHYDRO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAH HETNAM 2 XYA YDRO-FURAN-3,4-DIOL FORMUL XYA C10 H13 N5 O4 RESIDUE XYD 20 CONECT C1 3 C2 C6 N CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT N 3 C1 H1N H2N CONECT C8 4 C5 H81 H82 H83 CONECT C9 4 C2 H91 H92 H93 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1N 1 N CONECT H2N 1 N CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET XYD 20 HETSYN XYD 2,5-XYLIDINE HETNAM XYD 2,5-DIMETHYLANILINE FORMUL XYD C8 H11 N1 RESIDUE XYF 19 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C4 C2 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 F5 O5 H5 CONECT F5 1 C5 CONECT O5 2 C5 C1 CONECT C1 4 O5 C2 O1 H1 CONECT C2 4 C3 C1 O2 H2 CONECT O2 2 C2 HO2 CONECT O1 1 C1 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 END HET XYF 19 HETNAM XYF 5(R)-5-FLUORO-BETA-D-XYLOPYRANOSYL-ENZYME INTERMEDIATE FORMUL XYF C5 H8 F1 O5 1- RESIDUE XYG 34 CONECT N 2 CA1 HN2 CONECT CB1 4 CA1 HB11 HB12 HB13 CONECT CA1 3 N CB1 C1 CONECT C1 3 CA1 N2 N3 CONECT N2 2 C1 CA2 CONECT OH 2 CZ HOH CONECT CD2 3 CE2 CG2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 OH CE2 CE1 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG2 HD1 CONECT CG2 3 CD2 CD1 CB2 CONECT CB2 3 CG2 CA2 HB2 CONECT CA2 3 N2 CB2 C2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT N3 3 C1 C2 CA3 CONECT CA3 4 N3 C HA31 HA32 CONECT C 3 CA3 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HN2 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HB2 1 CB2 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET XYG 34 HETSYN XYG CHROMOPHORE (DECARBOXYLATED ASP-TYR-GLY) HETNAM XYG [(4Z)-2-[(1Z)-ETHANIMIDOYL]-4-(4-HYDROXYBENZYLIDENE)-5- HETNAM 2 XYG OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID FORMUL XYG C14 H13 N3 O4 RESIDUE XYH 21 CONECT O1B 1 C1 CONECT O1A 1 C1 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 OH2 C3 H21 CONECT OH2 2 C2 HO2 CONECT C3 4 C2 OH3 C4 H31 CONECT OH3 2 C3 HO3 CONECT C4 4 C3 OH4 C5 H41 CONECT OH4 2 C4 HO4 CONECT C5 3 C4 OH5 N6 CONECT OH5 1 C5 CONECT N6 3 C5 OH6 HN6 CONECT OH6 2 N6 HO6 CONECT H21 1 C2 CONECT HO2 1 OH2 CONECT H31 1 C3 CONECT HO3 1 OH3 CONECT H41 1 C4 CONECT HO4 1 OH4 CONECT HN6 1 N6 CONECT HO6 1 OH6 END HET XYH 21 HETNAM XYH XYLAROHYDROXAMATE FORMUL XYH C5 H8 N1 O7 1- RESIDUE XYL 22 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET XYL 22 HETNAM XYL D-XYLITOL FORMUL XYL C5 H12 O5 RESIDUE XYM 17 CONECT OAA 2 CAI HOAA CONECT OAB 1 CAJ CONECT OAC 1 CAI CONECT OAD 2 CAJ HOAD CONECT OAE 2 CAK HOAE CONECT CAF 3 SAH CAK HAF CONECT CAG 4 SAH CAI HAG HAGA CONECT SAH 2 CAF CAG CONECT CAI 3 OAA OAC CAG CONECT CAJ 3 OAB OAD CAK CONECT CAK 3 OAE CAF CAJ CONECT HOAA 1 OAA CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG END HET XYM 17 HETSYN XYM (2Z)-2-hydroxy-3-(carboxymethylthio)propenoic acid HETNAM XYM (2Z)-3-[(carboxymethyl)sulfanyl]-2-hydroxyprop-2-enoic HETNAM 2 XYM acid FORMUL XYM C5 H6 O5 S1 RESIDUE XYN 17 CONECT OBA 1 CBI CONECT OBB 1 CBJ CONECT OBC 1 CBK CONECT OBD 2 CBI HOBD CONECT OBE 2 CBJ HOBE CONECT CBF 4 SBH CBI HBF HBFA CONECT CBG 4 SBH CBK HBG HBGA CONECT SBH 2 CBF CBG CONECT CBI 3 OBA OBD CBF CONECT CBJ 3 OBB OBE CBK CONECT CBK 3 OBC CBG CBJ CONECT HOBD 1 OBD CONECT HOBE 1 OBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG END HET XYN 17 HETSYN XYN 3-(carboxymethylthio)-2-oxopropanoic acid HETNAM XYN 3-[(carboxymethyl)sulfanyl]-2-oxopropanoic acid FORMUL XYN C5 H6 O5 S1 RESIDUE XYP 20 CONECT O4A 2 C1B HO4A CONECT C1B 4 O4A C2B O5B H1B CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B O5B H5B1 H5B2 CONECT O2B 2 C2B HO2B CONECT O3B 2 C3B HO3B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT HO4A 1 O4A CONECT H1B 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT HO2B 1 O2B CONECT HO3B 1 O3B CONECT HO4B 1 O4B END HET XYP 20 HETNAM XYP BETA-D-XYLOPYRANOSE FORMUL XYP C5 H10 O5 RESIDUE XYQ 64 CONECT O5 1 CH CONECT CH 3 O5 CH3 OH CONECT CH3 4 CH HH31 HH32 HH33 CONECT OH 2 CH C1N CONECT C1N 4 OH C2N O4N H1N CONECT C2N 4 C1N C3N O2N H2N CONECT C3N 4 C2N O3N C4N H3N CONECT O3N 2 C3N HO3N CONECT O2N 2 C2N HO2N CONECT O4N 2 C1N C4N CONECT C4N 4 C3N O4N C5N H4N CONECT C5N 4 C4N O5N H5N1 H5N2 CONECT O5N 2 C5N PN CONECT PN 4 O5N ON2 ON1 ON3 CONECT ON2 2 PN HON2 CONECT ON1 1 PN CONECT ON3 2 PN PA CONECT PA 4 ON3 OA2 O5A OA1 CONECT OA2 2 PA HOA2 CONECT O5A 2 PA C5A CONECT C5A 4 O5A C4A H5A1 H5A2 CONECT C4A 4 C5A O4A C3A H4A CONECT O4A 2 C4A C1A CONECT C1A 4 O4A N9 C2A H1A CONECT N9 3 C1A C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT C2A 4 C1A C3A O2A H2A CONECT C3A 4 C4A C2A O3A H3A CONECT O3A 2 C3A HO3A CONECT O2A 2 C2A HO2A CONECT OA1 1 PA CONECT HH31 1 CH3 CONECT HH32 1 CH3 CONECT HH33 1 CH3 CONECT H1N 1 C1N CONECT H2N 1 C2N CONECT H3N 1 C3N CONECT HO3N 1 O3N CONECT HO2N 1 O2N CONECT H4N 1 C4N CONECT H5N1 1 C5N CONECT H5N2 1 C5N CONECT HON2 1 ON2 CONECT HOA2 1 OA2 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H4A 1 C4A CONECT H1A 1 C1A CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT HO3A 1 O3A CONECT HO2A 1 O2A END HET XYQ 64 HETSYN XYQ ACETYL-RIBOSYL-ADP HETNAM XYQ (2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-AMINO HETNAM 2 XYQ -9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHO HETNAM 3 XYQ XY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METH HETNAM 4 XYQ YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL ACETATE FORMUL XYQ C17 H25 N5 O15 P2 RESIDUE XYS 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET XYS 20 HETNAM XYS XYLOPYRANOSE FORMUL XYS C5 H10 O5 RESIDUE XYZ 20 CONECT C4 4 O C3 C5 H4 CONECT O 2 C4 C1 CONECT C1 4 O C2 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C4 C2 O3 H3 CONECT O3 2 C3 HO3 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 C5 H5 CONECT O1 2 C1 HO1 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H5 1 O5 CONECT HO1 1 O1 END HET XYZ 20 HETNAM XYZ BETA-D-XYLOFURANOSE FORMUL XYZ C5 H10 O5 RESIDUE XZ2 43 CONECT CL 1 CAU CONECT CAA 4 NAY HAA HAAA HAAB CONECT CAB 4 NAY HAB HABA HABB CONECT OAC 1 CAP CONECT OAD 1 SBA CONECT OAE 1 SBA CONECT OAF 2 CAQ HOAF CONECT OAG 2 CAS HOAG CONECT FAH 1 CAR CONECT CAJ 3 CAK CAR HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAL 3 CAQ CAW HAL CONECT CAM 3 CAT CAU HAM CONECT CAN 4 CAT NAZ HAN HANA CONECT CAO 4 CAV NAZ HAO HAOA CONECT CAP 3 OAC CAX NAZ CONECT CAQ 3 OAF CAL CAS CONECT CAR 3 FAH CAJ CAU CONECT CAS 3 OAG CAQ CAX CONECT CAT 3 CAK CAM CAN CONECT CAU 3 CL CAM CAR CONECT CAV 3 CAO CAW CAX CONECT CAW 3 CAL CAV SBA CONECT CAX 3 CAP CAS CAV CONECT NAY 3 CAA CAB SBA CONECT NAZ 3 CAN CAO CAP CONECT SBA 4 OAD OAE CAW NAY CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO END HET XZ2 43 HETNAM XZ2 2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl- HETNAM 2 XZ2 1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide FORMUL XZ2 C17 H16 Cl1 F1 N2 O5 S1 RESIDUE XZN 65 CONECT CAA 4 OAV HAA1 HAA2 HAA3 CONECT O02 2 CAX C01 CONECT CAC 4 CAM NBH HAC1 HAC2 CONECT NAD 1 CAG CONECT CL1 1 CAY CONECT CL2 1 CAI CONECT CAG 2 NAD CBA CONECT CAH 3 NAT CBA HAH CONECT CAK 3 CBD CBF HAK CONECT CAL 3 CBC CBG HAL CONECT CAM 4 CAC CAN HAM1 HAM2 CONECT CAN 4 CAM OAW HAN1 HAN2 CONECT CAO 4 NBI HAO1 HAO2 HAO3 CONECT CAQ 4 CAS NBH HAQ1 HAQ2 CONECT CAP 4 CAR NBH HAP1 HAP2 CONECT CAS 4 CAQ NBI HAS1 HAS2 CONECT CAR 4 CAP NBI HAR1 HAR2 CONECT NAT 2 CAH CBF CONECT NAU 3 CBB CBE HAU CONECT OAV 2 CAA CBC CONECT OAW 2 CAN CBD CONECT CAX 3 O02 CAY CAI CONECT CAY 3 CL1 CAX CAJ CONECT CAZ 3 CBB CAI HAZ CONECT CBA 3 CAG CAH CBE CONECT CBB 3 NAU CAZ CAJ CONECT CBC 3 CAL OAV CBD CONECT CBD 3 CAK OAW CBC CONECT CBE 3 NAU CBA CBG CONECT CBF 3 CAK NAT CBG CONECT CBG 3 CAL CBE CBF CONECT NBH 3 CAC CAQ CAP CONECT CAJ 3 CAY CBB HAJ CONECT NBI 3 CAO CAS CAR CONECT C01 4 O02 H011 H012 H013 CONECT CAI 3 CL2 CAX CAZ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAU 1 NAU CONECT HAJ 1 CAJ CONECT HAZ 1 CAZ END HET XZN 65 HETSYN XZN BOSUTINIB ISOFORM 1 HETNAM XZN 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3- HETNAM 2 XZN (4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRIL HETNAM 3 XZN E FORMUL XZN C26 H29 Cl2 N5 O3 RESIDUE XZZ 21 CONECT C5 3 C6 C4A H5 CONECT CL 1 C6 CONECT C6 3 C5 CL C7 CONECT C7 3 C6 C8 O7 CONECT C2 3 C3 O2 O1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CM4 C4A CONECT O2 1 C2 CONECT O1 2 C2 C8A CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C4A 3 C5 C4 C8A CONECT C8A 3 O1 C4A C8 CONECT C8 3 C7 C8A H8 CONECT O7 2 C7 H7 CONECT H5 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H7 1 O7 END HET XZZ 21 HETNAM XZZ 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one FORMUL XZZ C10 H7 Cl1 O3 RESIDUE Y 53 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CA H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CA 4 N6 CB CJ HA CONECT CB 4 CA OB HB1 HB2 CONECT OB 2 CB HB CONECT CJ 3 CA CO CO' CONECT CO 3 CJ CM HO CONECT CO' 3 CJ CM' HO' CONECT CM 3 CO CP HM CONECT CM' 3 CO' CP HM' CONECT CP 3 CM CM' HP CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6 1 N6 CONECT H2 1 C2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB 1 OB CONECT HO 1 CO CONECT HO' 1 CO' CONECT HM 1 CM CONECT HM' 1 CM' CONECT HP 1 CP END HET Y 53 HETNAM Y 2'-DEOXY-N6-(S)STYRENE OXIDE ADENOSINE MONOPHOSPHATE FORMUL Y C18 H22 N5 O7 P1 RESIDUE Y00 45 CONECT O3 2 C16 H3 CONECT C16 3 O3 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C13 3 C14 C18 C12 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C11 C10 N1 H9 CONECT C10 4 C9 H101 H102 H103 CONECT N1 3 C9 C8 H1 CONECT C8 4 N1 C1 H81C H82C CONECT C1 4 C8 C2 H11C H12C CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 O1 C5 CONECT O1 2 C6 HB CONECT C5 3 C6 O2 C4 CONECT O2 2 C5 H2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 HA CONECT H3 1 O3 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H1 1 N1 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H7 1 C7 CONECT HA 1 C3 CONECT HB 1 O1 CONECT H2 1 O2 CONECT H4 1 C4 END HET Y00 45 HETNAM Y00 DOBUTAMINE FORMUL Y00 C18 H23 N1 O3 RESIDUE Y01 85 CONECT CAA 4 CBA HAA1 HAA2 HAA3 CONECT CBA 4 CAA CAB CAN HBA CONECT CAB 4 CBA HAB1 HAB2 HAB3 CONECT CAN 4 CBA CAJ HAN1 HAN2 CONECT CAJ 4 CAN CAO HAJ1 HAJ2 CONECT CAO 4 CAJ CBB HAO1 HAO2 CONECT CBB 4 CAO CAC CBE HBB CONECT CAC 4 CBB HAC1 HAC2 HAC3 CONECT CBE 4 CBB CAP CBI HBE CONECT CAP 4 CBE CAQ HAP1 HAP2 CONECT CAQ 4 CAP CBG HAQ1 HAQ2 CONECT CBG 4 CAQ CBI CBD HBG CONECT CBI 4 CBE CBG CAE CAU CONECT CAE 4 CBI HAE1 HAE2 HAE3 CONECT CAU 4 CBI CAS HAU1 HAU2 CONECT CAS 4 CAU CBF HAS1 HAS2 CONECT CBF 4 CAS CBD CBH HBF CONECT CBD 4 CBG CBF CAK HBD CONECT CAK 4 CBD CAI HAK1 HAK2 CONECT CAI 3 CAK CAZ HAI CONECT CAZ 3 CAI CAV CBH CONECT CAV 4 CAZ CBC HAV1 HAV2 CONECT CBH 4 CBF CAZ CAD CAT CONECT CAD 4 CBH HAD1 HAD2 HAD3 CONECT CAT 4 CBH CAR HAT1 HAT2 CONECT CAR 4 CAT CBC HAR1 HAR2 CONECT CBC 4 CAV CAR OAW HBC CONECT OAW 2 CBC CAY CONECT CAY 3 OAW OAG CAM CONECT OAG 1 CAY CONECT CAM 4 CAY CAL HAM1 HAM2 CONECT CAL 4 CAM CAX HAL1 HAL2 CONECT CAX 3 CAL OAH OAF CONECT OAH 2 CAX HAH CONECT OAF 1 CAX CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HBA 1 CBA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HBB 1 CBB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HBE 1 CBE CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HBG 1 CBG CONECT HBD 1 CBD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HBF 1 CBF CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAI 1 CAI CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HBC 1 CBC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAH 1 OAH END HET Y01 85 HETNAM Y01 CHOLESTEROL HEMISUCCINATE FORMUL Y01 C31 H50 O4 RESIDUE Y02 67 CONECT N 3 C11 C19 HN CONECT O1 2 C04 HO1 CONECT O2 2 C06 HO2 CONECT O3 2 C05 HO3 CONECT O4 1 C11 CONECT O5 2 C07 C21 CONECT O6 2 C20 C22 CONECT C01 4 C02 C08 C09 C10 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 4 O1 C03 C05 H04 CONECT C05 4 O3 C04 C06 H05 CONECT C06 4 O2 C05 C07 H06 CONECT C07 4 O5 C06 C11 H07 CONECT C08 4 C01 H08 H08A H08B CONECT C09 4 C01 H09 H09A H09B CONECT C10 4 C01 H10 H10A H10B CONECT C11 3 N O4 C07 CONECT C19 4 N C20 H19 H19A CONECT C20 4 O6 C19 H20 H20A CONECT C21 4 O5 H21 H21A H21B CONECT C22 3 O6 C23 C27 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C29 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 C30 CONECT C28 4 C23 H28 H28A H28B CONECT C29 4 C25 H29 H29A H29B CONECT C30 4 C27 H30 H30A H30B CONECT HN 1 N CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET Y02 67 HETNAM Y02 (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethy HETNAM 2 Y02 l-N-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide FORMUL Y02 C23 H37 N1 O6 RESIDUE Y03 35 CONECT OAS 2 PAR H1 CONECT PAR 4 OAS OAU OAT CAM CONECT OAU 1 PAR CONECT OAT 2 PAR H2 CONECT CAM 3 PAR CAN CAL CONECT CAN 3 CAM CAO H3 CONECT CAO 3 CAN CAP H4 CONECT CAP 3 CAO CAQ H5 CONECT CAQ 3 CAP CAL H6 CONECT CAL 3 CAM CAQ OAK CONECT OAK 2 CAL CAA CONECT CAA 4 OAK CAB H7 H8 CONECT CAB 3 CAA OAD NAC CONECT OAD 1 CAB CONECT NAC 3 CAB CAE H9 CONECT CAE 3 NAC CAF CAJ CONECT CAF 3 CAE CAG H10 CONECT CAG 3 CAF CL1 CAH CONECT CL1 1 CAG CONECT CAH 3 CAG CAI H11 CONECT CAI 3 CAH CL2 CAJ CONECT CL2 1 CAI CONECT CAJ 3 CAE CAI H12 CONECT H1 1 OAS CONECT H2 1 OAT CONECT H3 1 CAN CONECT H4 1 CAO CONECT H5 1 CAP CONECT H6 1 CAQ CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 NAC CONECT H10 1 CAF CONECT H11 1 CAH CONECT H12 1 CAJ END HET Y03 35 HETNAM Y03 (2-{2-[(3,5-dichlorophenyl)amino]-2-oxoethoxy}phenyl)ph HETNAM 2 Y03 osphonic acid FORMUL Y03 C14 H12 Cl2 N1 O5 P1 RESIDUE Y04 35 CONECT OAC 1 PAV CONECT PAV 4 OAC OAD OAB CAU CONECT OAD 2 PAV H1 CONECT OAB 2 PAV H2 CONECT CAU 3 PAV CAM CAT CONECT CAM 3 CAU CAI H3 CONECT CAI 3 CAM CAH H4 CONECT CAH 3 CAI CAL H5 CONECT CAL 3 CAH CAT H6 CONECT CAT 3 CAU CAL OAP CONECT OAP 2 CAT CAN CONECT CAN 4 OAP CAQ H7 H8 CONECT CAQ 3 CAN OAA NAO CONECT OAA 1 CAQ CONECT NAO 3 CAQ CAS H9 CONECT CAS 3 NAO CAR CAK CONECT CAR 3 CAS CL1 CAJ CONECT CL1 1 CAR CONECT CAJ 3 CAR CAF H10 CONECT CAF 3 CAJ CAG H11 CONECT CAG 3 CAF CAK H12 CONECT CAK 3 CAS CAG H13 CONECT H1 1 OAD CONECT H2 1 OAB CONECT H3 1 CAM CONECT H4 1 CAI CONECT H5 1 CAH CONECT H6 1 CAL CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 NAO CONECT H10 1 CAJ CONECT H11 1 CAF CONECT H12 1 CAG CONECT H13 1 CAK END HET Y04 35 HETNAM Y04 (2-{2-[(2-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosph HETNAM 2 Y04 onic acid FORMUL Y04 C14 H13 Cl1 N1 O5 P1 RESIDUE Y06 35 CONECT OAS 2 PAR H1 CONECT PAR 4 OAS OAU OAT CAM CONECT OAU 1 PAR CONECT OAT 2 PAR H2 CONECT CAM 3 PAR CAN CAL CONECT CAN 3 CAM CAO H3 CONECT CAO 3 CAN CAP H4 CONECT CAP 3 CAO CAQ H5 CONECT CAQ 3 CAP CAL H6 CONECT CAL 3 CAM CAQ OAK CONECT OAK 2 CAL CAA CONECT CAA 4 OAK CAB H7 H8 CONECT CAB 3 CAA OAD NAC CONECT OAD 1 CAB CONECT NAC 3 CAB CAE H9 CONECT CAE 3 NAC CAF CAJ CONECT CAF 3 CAE CAG H10 CONECT CAG 3 CAF CL1 CAH CONECT CL1 1 CAG CONECT CAH 3 CAG CAI H11 CONECT CAI 3 CAH CAJ H12 CONECT CAJ 3 CAE CAI H13 CONECT H1 1 OAS CONECT H2 1 OAT CONECT H3 1 CAN CONECT H4 1 CAO CONECT H5 1 CAP CONECT H6 1 CAQ CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 NAC CONECT H10 1 CAF CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 CAJ END HET Y06 35 HETNAM Y06 (2-{2-[(3-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosph HETNAM 2 Y06 onic acid FORMUL Y06 C14 H13 Cl1 N1 O5 P1 RESIDUE Y07 38 CONECT OAI 1 PAG CONECT PAG 4 OAI OAJ OAH CAC CONECT OAJ 2 PAG H1 CONECT OAH 2 PAG H2 CONECT CAC 3 PAG CAD CAB CONECT CAD 3 CAC CAE H3 CONECT CAE 3 CAD CAF H4 CONECT CAF 3 CAE CAA H5 CONECT CAA 3 CAF CAB H6 CONECT CAB 3 CAC CAA OAK CONECT OAK 2 CAB CAL CONECT CAL 4 OAK CAM H7 H8 CONECT CAM 3 CAL OAO NAN CONECT OAO 1 CAM CONECT NAN 3 CAM CAP H9 CONECT CAP 3 NAN CAU CAT CONECT CAU 3 CAP CAQ H10 CONECT CAQ 3 CAU CAW CAR CONECT CAW 4 CAQ FAY FAZ FAX CONECT FAY 1 CAW CONECT FAZ 1 CAW CONECT FAX 1 CAW CONECT CAR 3 CAQ CAS H11 CONECT CAS 3 CAR CAT H12 CONECT CAT 3 CAP CAS CL1 CONECT CL1 1 CAT CONECT H1 1 OAJ CONECT H2 1 OAH CONECT H3 1 CAD CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAA CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 NAN CONECT H10 1 CAU CONECT H11 1 CAR CONECT H12 1 CAS END HET Y07 38 HETNAM Y07 [2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxo HETNAM 2 Y07 ethoxy)phenyl]phosphonic acid FORMUL Y07 C15 H12 Cl1 F3 N1 O5 P1 RESIDUE Y08 68 CONECT N1 3 C11 C12 HN1 CONECT O1 2 C04 HO1 CONECT N2 3 C16 C17 C18 CONECT O2 2 C06 HO2 CONECT O3 2 C05 HO3 CONECT O4 1 C11 CONECT O5 1 C18 CONECT O6 2 C07 C22 CONECT C01 4 C02 C08 C09 C10 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 4 O1 C03 C05 H04 CONECT C05 4 O3 C04 C06 H05 CONECT C06 4 O2 C05 C07 H06 CONECT C07 4 O6 C06 C11 H07 CONECT C08 4 C01 H08 H08A H08B CONECT C09 4 C01 H09 H09A H09B CONECT C10 4 C01 H10 H10A H10B CONECT C11 3 N1 O4 C07 CONECT C12 4 N1 C13 H12 H12A CONECT C13 4 C12 C14 C17 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N2 C15 H16 H16A CONECT C17 4 N2 C13 H17 H17A CONECT C18 3 N2 O5 C19 CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C19 C20 H21 H21A CONECT C22 4 O6 H22 H22A H22B CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET Y08 68 HETNAM Y08 (E,2R,3R,4S,5R)-N-[[(3S)-1-cyclopropylcarbonylpiperidin HETNAM 2 Y08 -3-yl]methyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidany HETNAM 3 Y08 l)non-6-enamide FORMUL Y08 C22 H38 N2 O6 RESIDUE Y09 39 CONECT OAS 2 PAR H1 CONECT PAR 4 OAS OAU OAT CAM CONECT OAU 2 PAR H2 CONECT OAT 1 PAR CONECT CAM 3 PAR CAN CAL CONECT CAN 3 CAM CAO H4 CONECT CAO 3 CAN CAP H5 CONECT CAP 3 CAO CAQ H6 CONECT CAQ 3 CAP CAL H7 CONECT CAL 3 CAM CAQ OAK CONECT OAK 2 CAL CAA CONECT CAA 4 OAK CAB H8 H9 CONECT CAB 3 CAA OAD NAC CONECT OAD 1 CAB CONECT NAC 3 CAB CAE H3 CONECT CAE 3 NAC CAF CAJ CONECT CAF 3 CAE CAG H10 CONECT CAJ 3 CAE CAI H11 CONECT CAI 3 CAJ CAH H12 CONECT CAH 3 CAI CAG H13 CONECT CAG 3 CAF CAH OAV CONECT OAV 2 CAG CAW CONECT CAW 4 OAV H14 H15 H16 CONECT H1 1 OAS CONECT H2 1 OAU CONECT H4 1 CAN CONECT H5 1 CAO CONECT H6 1 CAP CONECT H7 1 CAQ CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAF CONECT H11 1 CAJ CONECT H12 1 CAI CONECT H13 1 CAH CONECT H14 1 CAW CONECT H15 1 CAW CONECT H16 1 CAW CONECT H3 1 NAC END HET Y09 39 HETNAM Y09 (2-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)phosp HETNAM 2 Y09 honic acid FORMUL Y09 C15 H16 N1 O6 P1 RESIDUE Y0X 88 CONECT S 4 O1 O2 O4 CAX CONECT O1 1 S CONECT O2 1 S CONECT O4 2 S HO4 CONECT CAA 4 OBG HAA HAAA HAAB CONECT CAB 4 OBH HAB HABA HABB CONECT NAC 3 CBI HNAC HNAA CONECT NAD 3 CBJ HNAD HNAB CONECT OAE 1 SCB CONECT OAF 1 SCB CONECT OAG 1 SCC CONECT OAH 1 SCC CONECT OAI 1 SCD CONECT OAJ 1 SCD CONECT OAK 2 CBM HOAK CONECT OAL 2 CBN HOAL CONECT OAM 2 SCB HOAM CONECT OAN 2 SCC HOAN CONECT OAO 2 SCD HOAO CONECT CAP 3 CAR CBK HAP CONECT CAQ 3 CAS CBL HAQ CONECT CAR 3 CAP OBG CBQ CONECT CAS 3 CAQ CBR HAS CONECT CAT 3 CAW CBO HAT CONECT CAU 3 CAY CBP HAU CONECT CAV 3 CAX CBU HAV CONECT CAW 3 CAT CBX HAW CONECT CAX 3 S CAV CBX CONECT CAY 3 CAU CBY HAY CONECT CAZ 3 CBK CBS HAZ CONECT CBA 3 CBL CBT HBA CONECT CBB 3 CBV CBW HBB CONECT NBC 2 NBE CBO CONECT NBD 2 NBF CBP CONECT NBE 2 NBC CBQ CONECT NBF 2 NBD CBR CONECT OBG 2 CAA CAR CONECT OBH 2 CAB CBT CONECT CBI 3 NAC CBU CBZ CONECT CBJ 3 NAD CBV CCA CONECT CBK 3 CAP CAZ CBL CONECT CBL 3 CAQ CBA CBK CONECT CBM 3 OAK CBO CBZ CONECT CBN 3 OAL CBP CCA CONECT CBO 3 CAT NBC CBM CONECT CBP 3 CAU NBD CBN CONECT CBQ 3 CAR NBE CBS CONECT CBR 3 CAS NBF CBT CONECT CBS 3 CAZ CBQ HBS CONECT CBT 3 CBA OBH CBR CONECT CBU 3 CAV CBI SCB CONECT CBV 3 CBB CBJ SCD CONECT CBW 3 CBB CBY SCC CONECT CBX 3 CAW CAX CBZ CONECT CBY 3 CAY CBW CCA CONECT CBZ 3 CBI CBM CBX CONECT CCA 3 CBJ CBN CBY CONECT SCB 4 OAE OAF OAM CBU CONECT SCC 4 OAG OAH OAN CBW CONECT SCD 4 OAI OAJ OAO CBV CONECT HO4 1 O4 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HNAD 1 NAD CONECT HNAB 1 NAD CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HOAM 1 OAM CONECT HOAN 1 OAN CONECT HOAO 1 OAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBS 1 CBS END HET Y0X 88 HETNAM Y0X 6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2, HETNAM 2 Y0X 1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic HETNAM 3 Y0X acid) FORMUL Y0X C34 H28 N6 O16 S4 RESIDUE Y1 1 END HET Y1 1 HETNAM Y1 YTTRIUM ION FORMUL Y1 Y1 2+ RESIDUE Y10 58 CONECT N 3 C11 C12 HN CONECT O1 2 C04 HO1 CONECT O2 2 C06 HO2 CONECT O3 2 C05 HO3 CONECT O4 1 C11 CONECT O5 2 C07 C21 CONECT C01 4 C02 C08 C09 C10 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 4 O1 C03 C05 H04 CONECT C05 4 O3 C04 C06 H05 CONECT C06 4 O2 C05 C07 H06 CONECT C07 4 O5 C06 C11 H07 CONECT C08 4 C01 H08 H08A H08B CONECT C09 4 C01 H09 H09A H09B CONECT C10 4 C01 H10 H10A H10B CONECT C11 3 N O4 C07 CONECT C12 4 N C13 C16 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 C20 CONECT C16 4 C12 C15 H16 H16A CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT C21 4 O5 H21 H21A H21B CONECT HN 1 N CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET Y10 58 HETNAM Y10 (E,2R,3R,4S,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxy HETNAM 2 Y10 -8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide FORMUL Y10 C21 H31 N1 O5 RESIDUE Y11 64 CONECT C01 3 O06 N08 N09 CONECT C02 4 C03 N08 H021 H022 CONECT C03 4 C02 O07 H031 H032 CONECT C04 4 C05 O07 H041 H042 CONECT C05 4 C04 N08 H051 H052 CONECT O06 1 C01 CONECT O07 2 C03 C04 CONECT N08 3 C01 C02 C05 CONECT N09 3 C01 C10 HN09 CONECT C10 4 N09 C11 C18 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT C18 3 C10 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C29 HN20 CONECT C21 4 C22 C29 H211 H212 CONECT C22 4 C21 N25 H221 H222 CONECT C23 4 C24 N25 H231 H232 CONECT C24 4 C23 C29 H241 H242 CONECT N25 3 C22 C23 C26 CONECT C26 4 N25 H261 H262 H263 CONECT C27 2 N28 C29 CONECT N28 1 C27 CONECT C29 4 N20 C21 C24 C27 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT HN09 1 N09 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET Y11 64 HETNAM Y11 N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cy HETNAM 2 Y11 clohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide FORMUL Y11 C21 H35 N5 O3 RESIDUE Y12 48 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O27 C11 CONECT O27 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 O23 C16 CONECT O23 2 C17 C24 CONECT C24 3 O23 O26 C25 CONECT O26 1 C24 CONECT C25 4 C24 H251 H252 H253 CONECT C16 3 C17 O19 C15 CONECT O19 2 C16 C20 CONECT C20 3 O19 O22 C21 CONECT O22 1 C20 CONECT C21 4 C20 H211 H212 H213 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H1 1 C1 END HET Y12 48 HETNAM Y12 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1 HETNAM 2 Y12 ,2-PHENYLENE DIACETATE FORMUL Y12 C21 H21 N1 O5 RESIDUE Y13 39 CONECT C2 3 O16 C1 C3 CONECT O16 2 C2 H16 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C7 C4 CONECT C7 4 C5 C8 H71 H72 CONECT C8 4 C7 N9 H81 H82 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 C11 O27 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O19 C17 CONECT O19 2 C16 H19 CONECT C17 3 C16 O23 C18 CONECT O23 2 C17 H23 CONECT C18 3 C13 C17 H18 CONECT O27 1 C10 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H16 1 O16 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 O19 CONECT H23 1 O23 CONECT H18 1 C18 CONECT H4 1 C4 CONECT H3 1 C3 END HET Y13 39 HETNAM Y13 (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHY HETNAM 2 Y13 L]ACRYLAMIDE FORMUL Y13 C17 H17 N1 O4 RESIDUE Y14 71 CONECT C01 3 O06 N08 N09 CONECT C02 4 C03 N08 H021 H022 CONECT C03 4 C02 O07 H031 H032 CONECT C04 4 C05 O07 H041 H042 CONECT C05 4 C04 N08 H051 H052 CONECT O06 1 C01 CONECT O07 2 C03 C04 CONECT N08 3 C01 C02 C05 CONECT N09 3 C01 C10 HN09 CONECT C10 4 N09 C11 C18 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT C18 3 C10 O19 N23 CONECT O19 1 C18 CONECT C20 4 N24 C34 H201 H202 CONECT C21 4 C22 C34 H211 H212 CONECT C22 4 C21 N24 H221 H222 CONECT N23 3 C18 C34 HN23 CONECT N24 3 C20 C22 C25 CONECT C25 4 N24 C26 H251 H252 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H31 CONECT C32 2 N33 C34 CONECT N33 1 C32 CONECT C34 4 C20 C21 N23 C32 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT HN09 1 N09 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HN23 1 N23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET Y14 71 HETNAM Y14 N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino} HETNAM 2 Y14 -1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxami HETNAM 3 Y14 de FORMUL Y14 C26 H37 N5 O3 RESIDUE Y15 69 CONECT C01 3 O06 N08 N09 CONECT C02 4 C03 N08 H021 H022 CONECT C03 4 C02 O07 H031 H032 CONECT C04 4 C05 O07 H041 H042 CONECT C05 4 C04 N08 H051 H052 CONECT O06 1 C01 CONECT O07 2 C03 C04 CONECT N08 3 C01 C02 C05 CONECT N09 3 C01 C10 HN09 CONECT C10 4 N09 C11 C18 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT C18 3 C10 O19 N22 CONECT O19 1 C18 CONECT C20 4 O23 C33 H201 H202 CONECT C21 4 C33 H211 H212 H213 CONECT N22 3 C18 C33 HN22 CONECT O23 2 C20 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT C31 2 N32 C33 CONECT N32 1 C31 CONECT C33 4 C20 C21 N22 C31 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT HN09 1 N09 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN22 1 N22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 END HET Y15 69 HETNAM Y15 N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]am HETNAM 2 Y15 ino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carbo HETNAM 3 Y15 xamide FORMUL Y15 C25 H36 N4 O4 RESIDUE Y16 48 CONECT N1 3 C11 C12 HN1 CONECT O1 2 C04 HO1 CONECT N2 3 C13 HN2 HN2A CONECT O2 2 C06 HO2 CONECT O3 2 C05 HO3 CONECT O4 1 C11 CONECT O5 1 C13 CONECT O6 2 C07 C14 CONECT C01 4 C02 C08 C09 C10 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 4 O1 C03 C05 H04 CONECT C05 4 O3 C04 C06 H05 CONECT C06 4 O2 C05 C07 H06 CONECT C07 4 O6 C06 C11 H07 CONECT C08 4 C01 H08 H08A H08B CONECT C09 4 C01 H09 H09A H09B CONECT C10 4 C01 H10 H10A H10B CONECT C11 3 N1 O4 C07 CONECT C12 4 N1 C13 H12 H12A CONECT C13 3 N2 O5 C12 CONECT C14 4 O6 H14 H14A H14B CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H08B 1 C08 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET Y16 48 HETNAM Y16 (E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-me HETNAM 2 Y16 thoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide FORMUL Y16 C14 H26 N2 O6 RESIDUE Y19 43 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N7 CONECT C5 4 C4 C6 N13 H5 CONECT N13 3 C5 C14 H13 CONECT C14 3 N13 C15 O23 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT O23 1 C14 CONECT N7 3 C6 C8 H7 CONECT C8 4 N7 C9 H8C1 H8C2 CONECT C9 4 C8 O9 C10 H9 CONECT O9 2 C9 HA CONECT C10 4 C9 O10 C11 H10 CONECT O10 2 C10 HB CONECT C11 4 C10 O11 C12 H11 CONECT O11 2 C11 HC CONECT C12 4 C11 O12 H121 H122 CONECT O12 2 C12 H12 CONECT H3 1 N3 CONECT H5 1 C5 CONECT H7 1 N7 CONECT H13 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT HA 1 O9 CONECT H10 1 C10 CONECT HB 1 O10 CONECT H11 1 C11 CONECT HC 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H12 1 O12 END HET Y19 43 HETNAM Y19 1-deoxy-1-{[(5S)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-t HETNAM 2 Y19 etrahydropyrimidin-4-yl]amino}-D-ribitol FORMUL Y19 C12 H20 N4 O7 RESIDUE Y1N 54 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 O04 C28 CONECT C03 4 C02 H031 H032 H033 CONECT O04 2 C02 C05 CONECT C05 3 O04 C06 C27 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 C26 CONECT C09 4 C08 C10 H091 H092 CONECT C10 4 C09 O11 H101 H102 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 C25 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 C24 CONECT N16 2 C15 N17 CONECT N17 2 N16 C18 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 3 C15 C25 H24 CONECT C25 3 C12 C24 H25 CONECT C26 3 C08 C27 H26 CONECT C27 3 C05 C26 H27 CONECT C28 3 C02 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 H30 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H033 1 C03 CONECT H06 1 C06 CONECT H27 1 C27 CONECT H07 1 C07 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H26 1 C26 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H25 1 C25 CONECT H14 1 C14 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H30 1 O30 END HET Y1N 54 HETNAM Y1N 2-methyl-2-[4-[2-[4-[(E)-phenyldiazenyl]phenoxy]ethyl]p HETNAM 2 Y1N henoxy]propanoic acid FORMUL Y1N C24 H24 N2 O4 RESIDUE Y1Z 60 CONECT OBD 1 SBB CONECT SBB 4 OBD OBC CBE NAU CONECT OBC 1 SBB CONECT CBE 3 SBB CBF CBJ CONECT CBF 3 CBE CBG H1 CONECT CBG 3 CBF CBH H2 CONECT CBH 3 CBG CBI H3 CONECT CBI 3 CBH CBJ H4 CONECT CBJ 3 CBE CBI CL CONECT CL 1 CBJ CONECT NAU 3 SBB CAS H5 CONECT CAS 3 NAU CAR CAT CONECT CAR 3 CAS NAV CAQ CONECT NAV 3 CAR CBA CAW CONECT CBA 4 NAV CAZ H6 H7 CONECT CAZ 4 CBA OAY H8 H9 CONECT OAY 2 CAZ CAX CONECT CAX 4 OAY CAW H10 H11 CONECT CAW 4 NAV CAX H12 H13 CONECT CAQ 3 CAR CAP H14 CONECT CAP 3 CAQ CAO H15 CONECT CAO 3 CAP CAT CAG CONECT CAT 3 CAS CAO H16 CONECT CAG 3 CAO CAD NAH CONECT CAD 3 CAG CAC CAE CONECT CAC 3 CAD CAB H17 CONECT CAB 3 CAC CAA H18 CONECT CAA 3 CAB CAF H19 CONECT CAF 3 CAA CAE H20 CONECT CAE 3 CAD CAF CAJ CONECT CAJ 3 CAE NAI NAM CONECT NAI 3 CAJ NAH CAK CONECT NAH 2 CAG NAI CONECT NAM 2 CAJ NAL CONECT NAL 2 NAM CAK CONECT CAK 3 NAI NAL CAN CONECT CAN 4 CAK H21 H22 H23 CONECT H1 1 CBF CONECT H2 1 CBG CONECT H3 1 CBH CONECT H4 1 CBI CONECT H5 1 NAU CONECT H6 1 CBA CONECT H7 1 CBA CONECT H8 1 CAZ CONECT H9 1 CAZ CONECT H10 1 CAX CONECT H11 1 CAX CONECT H12 1 CAW CONECT H13 1 CAW CONECT H14 1 CAQ CONECT H15 1 CAP CONECT H16 1 CAT CONECT H17 1 CAC CONECT H18 1 CAB CONECT H19 1 CAA CONECT H20 1 CAF CONECT H21 1 CAN CONECT H22 1 CAN CONECT H23 1 CAN END HET Y1Z 60 HETNAM Y1Z 2-chloro-N-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin HETNAM 2 Y1Z -6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide FORMUL Y1Z C26 H23 Cl1 N6 O3 S1 RESIDUE Y22 40 CONECT F29 1 CAW CONECT CAW 4 F29 F27 F28 CAV CONECT F27 1 CAW CONECT F28 1 CAW CONECT CAV 3 CAW CAU CAY CONECT CAU 3 CAV CAT H1 CONECT CAT 3 CAU CAS H2 CONECT CAS 3 CAT CAZ CAR CONECT CAZ 3 CAS CAY H3 CONECT CAY 3 CAV CAZ H4 CONECT CAR 4 CAS NAQ H5 H6 CONECT NAQ 3 CAR CAP H7 CONECT CAP 3 NAQ NAO CAC CONECT NAO 2 CAP CAN CONECT CAN 3 NAO CAM CAE CONECT CAM 3 CAN CAH H8 CONECT CAH 3 CAM CAI CAG CONECT CAI 4 CAH FAK FAJ FAL CONECT FAK 1 CAI CONECT FAJ 1 CAI CONECT FAL 1 CAI CONECT CAG 3 CAH CAF H9 CONECT CAF 3 CAG CAE H10 CONECT CAE 3 CAN CAF NAD CONECT NAD 2 CAE CAC CONECT CAC 3 CAP NAD CAB CONECT CAB 3 CAC OAA OBA CONECT OAA 1 CAB CONECT OBA 2 CAB H11 CONECT H1 1 CAU CONECT H2 1 CAT CONECT H3 1 CAZ CONECT H4 1 CAY CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 NAQ CONECT H8 1 CAM CONECT H9 1 CAG CONECT H10 1 CAF CONECT H11 1 OBA END HET Y22 40 HETNAM Y22 6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino HETNAM 2 Y22 }quinoxaline-2-carboxylic acid FORMUL Y22 C18 H11 F6 N3 O2 RESIDUE Y27 39 CONECT O23 1 C22 CONECT C22 3 O23 C31 N21 CONECT C31 4 C22 C36 C32 H31 CONECT C36 4 C31 C35 H361 H362 CONECT C35 4 C36 C34 H351 H352 CONECT C34 4 C35 C33 C41 H34 CONECT C33 4 C34 C32 H331 H332 CONECT C32 4 C31 C33 H321 H322 CONECT C41 4 C34 C42 N43 H41 CONECT C42 4 C41 H421 H422 H423 CONECT N43 3 C41 H431 H432 CONECT N21 3 C22 C14 H21 CONECT C14 3 N21 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N11 H16 CONECT N11 2 C16 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C14 C12 H13 CONECT H31 1 C31 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H34 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H41 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H431 1 N43 CONECT H432 1 N43 CONECT H21 1 N21 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 END HET Y27 39 HETNAM Y27 (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECAR HETNAM 2 Y27 BOXAMIDE FORMUL Y27 C14 H21 N3 O1 RESIDUE Y28 42 CONECT CAD 3 CAF CAB HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAF CAG HAH CONECT CAG 3 CAH CAE HAG CONECT CAE 3 CAG CAB HAE CONECT CAB 3 CAD CAE CAC CONECT CAC 4 CAB OH HAC1 HAC2 CONECT OH 2 CAC CZ CONECT CZ 3 OH CE2 CE1 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA CAR H CONECT CAR 3 N OAW CAS CONECT OAW 1 CAR CONECT CAS 3 CAR OAY OAX CONECT OAY 2 CAS HAY CONECT OAX 1 CAS CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HA 1 CA CONECT H 1 N CONECT HXT 1 OXT CONECT HAY 1 OAY END HET Y28 42 HETSYN Y28 (2R)-2-(carboxycarbonylamino)-3-(4-phenylmethoxyphenyl) HETSYN 2 Y28 propanoic acid HETNAM Y28 O-benzyl-N-(carboxycarbonyl)-D-tyrosine FORMUL Y28 C18 H17 N1 O6 RESIDUE Y2B 57 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C3' H08 H08A CONECT O09 2 C10 C4' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N12 H11 H29 CONECT N12 3 C11 C13 H27 CONECT C13 4 N12 C14 C15 H13 CONECT C14 4 C13 C15 C21 H14 CONECT C15 4 C13 C14 H15 H15A CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C14 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 F23 C24 CONECT F23 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 C08 C2' C4' H3' CONECT C4' 4 O09 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H27 1 N12 CONECT H11 1 C11 CONECT H29 1 C11 END HET Y2B 57 HETNAM Y2B 6-{[(3R,4R)-4-(2-{[(1S,2R)-2-(3-fluorophenyl)cyclopropy HETNAM 2 Y2B l]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin- HETNAM 3 Y2B 2-amine FORMUL Y2B C22 H29 F1 N4 O1 RESIDUE Y2F 59 CONECT N01 2 C02 C06 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 HN02 HN0A CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 N01 C05 C08 CONECT C07 4 C04 H07 H07A H07B CONECT C08 4 C06 C4' H08 H08A CONECT O09 2 C10 C3' CONECT N1' 3 C2' C5' HN1' CONECT C10 4 O09 C11 H10 H10A CONECT C11 4 C10 N12 H11 H11A CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C21 H15 H15A CONECT C2' 4 N1' C3' H2' H2'A CONECT C21 3 C15 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 F25 C26 CONECT F25 1 C25 CONECT C26 3 C21 C25 H26 CONECT C3' 4 O09 C2' C4' H3' CONECT C4' 4 C08 C3' C5' H4' CONECT C5' 4 N1' C4' H5' H5'A CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H07B 1 C07 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET Y2F 59 HETNAM Y2F 6-{[(3R,4R)-4-(2-{[(2S)-1-(3-fluorophenyl)propan-2-yl]a HETNAM 2 Y2F mino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-a HETNAM 3 Y2F mine FORMUL Y2F C22 H31 F1 N4 O1 RESIDUE Y3 34 CONECT C1 3 C2 C6 O23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 N15 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 S19 CONECT C10 3 C5 C9 H10 CONECT S11 4 C3 O12 O13 O14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT O14 2 S11 HO4 CONECT N15 3 C7 C16 HN5 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 H181 H182 H183 CONECT S19 4 C9 O20 O21 O22 CONECT O20 1 S19 CONECT O21 1 S19 CONECT O22 2 S19 HO2 CONECT O23 2 C1 HO3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HO4 1 O14 CONECT HN5 1 N15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO2 1 O22 CONECT HO3 1 O23 END HET Y3 34 HETNAM Y3 4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID FORMUL Y3 C12 H11 N1 O8 S2 RESIDUE Y30 69 CONECT OAE 1 CBA CONECT CBA 3 OAE OAG CBH CONECT OAG 2 CBA H1 CONECT CBH 3 CBA NAY CBI CONECT NAY 3 CBH CBJ H2 CONECT CBJ 3 NAY CAU CBK CONECT CAU 3 CBJ CBD H3 CONECT CBD 3 CAU CLI CAQ CONECT CLI 1 CBD CONECT CAQ 3 CBD CAT H4 CONECT CAT 3 CAQ CBK H5 CONECT CBK 3 CBJ CAT CBI CONECT CBI 3 CBH CBK CA CONECT CA 4 CBI C N H26 CONECT C 3 CA NAX O CONECT NAX 3 C CBN H6 CONECT CBN 4 NAX CAA CAC CAB CONECT CAA 4 CBN H7 H8 H9 CONECT CAC 4 CBN H10 H11 H12 CONECT CAB 4 CBN H13 H14 H15 CONECT O 1 C CONECT N 3 CA CAJ CAW CONECT CAJ 3 N OAD H27 CONECT OAD 1 CAJ CONECT CAW 4 N CBF H28 H29 CONECT CBF 3 CAW CAP CAO CONECT CAP 3 CBF CAS H16 CONECT CAS 3 CAP CBG H17 CONECT CAO 3 CBF CAR H18 CONECT CAR 3 CAO CBG H19 CONECT CBG 3 CAS CAR OAZ CONECT OAZ 2 CBG CAV CONECT CAV 4 OAZ CBE H20 H21 CONECT CBE 3 CAV CAM CAN CONECT CAM 3 CBE CAK H22 CONECT CAN 3 CBE CAL H23 CONECT CAL 3 CAN CBC H24 CONECT CBC 3 CAL CLH CAK CONECT CLH 1 CBC CONECT CAK 3 CAM CBC H25 CONECT H1 1 OAG CONECT H2 1 NAY CONECT H3 1 CAU CONECT H4 1 CAQ CONECT H5 1 CAT CONECT H6 1 NAX CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAC CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAB CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAP CONECT H17 1 CAS CONECT H18 1 CAO CONECT H19 1 CAR CONECT H20 1 CAV CONECT H21 1 CAV CONECT H22 1 CAM CONECT H23 1 CAN CONECT H24 1 CAL CONECT H25 1 CAK CONECT H26 1 CA CONECT H27 1 CAJ CONECT H28 1 CAW CONECT H29 1 CAW END HET Y30 69 HETNAM Y30 3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy] HETNAM 2 Y30 benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2- HETNAM 3 Y30 carboxylic acid FORMUL Y30 C30 H29 Cl2 N3 O5 RESIDUE Y38 62 CONECT O15 1 S13 CONECT S13 4 O15 O14 N16 C10 CONECT O14 1 S13 CONECT N16 3 S13 C17 C24 CONECT C17 4 N16 C18 C21 H1 CONECT C18 4 C17 C19 C20 H2 CONECT C19 4 C18 H3 H4 H5 CONECT C20 4 C18 H6 H7 H8 CONECT C21 3 C17 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 H9 CONECT C24 4 N16 C25 H10 H11 CONECT C25 4 C24 N26 H12 H13 CONECT N26 3 C25 C27 H14 CONECT C27 3 N26 O28 C29 CONECT O28 1 C27 CONECT C29 3 C27 C34 C3B CONECT C34 3 C29 C31 H15 CONECT C31 3 C34 C32 H16 CONECT C32 3 C31 C33 H17 CONECT C3B 3 C29 C33 H18 CONECT C33 3 C32 C3B H19 CONECT C10 3 S13 C11 C9 CONECT C11 3 C10 C12 H20 CONECT C12 3 C11 C7 H21 CONECT C7 3 C12 C8 C1 CONECT C8 3 C7 C9 H22 CONECT C9 3 C10 C8 H23 CONECT C1 3 C7 C2 C6 CONECT C2 3 C1 C3 H24 CONECT C3 3 C2 C4 H25 CONECT C4 3 C3 C5 H26 CONECT C5 3 C4 C6 H27 CONECT C6 3 C1 C5 H28 CONECT H1 1 C17 CONECT H2 1 C18 CONECT H3 1 C19 CONECT H4 1 C19 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 O23 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 N26 CONECT H15 1 C34 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C3B CONECT H19 1 C33 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C8 CONECT H23 1 C9 CONECT H24 1 C2 CONECT H25 1 C3 CONECT H26 1 C4 CONECT H27 1 C5 CONECT H28 1 C6 END HET Y38 62 HETNAM Y38 N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-v HETNAM 2 Y38 aline FORMUL Y38 C26 H28 N2 O5 S1 RESIDUE Y39 39 CONECT OAB 2 CAM H1 CONECT CAM 3 OAB OAC CAO CONECT OAC 1 CAM CONECT CAO 4 CAM CAL CAN H2 CONECT CAL 4 CAO CAN H3 H4 CONECT CAN 4 CAO CAL CAK H5 CONECT CAK 4 CAN CAJ H6 H7 CONECT CAJ 4 CAK CAI H8 H9 CONECT CAI 4 CAJ CAH H10 H11 CONECT CAH 4 CAI CAG H12 H13 CONECT CAG 4 CAH CAF H14 H15 CONECT CAF 4 CAG CAE H16 H17 CONECT CAE 4 CAF CAD H18 H19 CONECT CAD 4 CAE CAA H20 H21 CONECT CAA 4 CAD H22 H23 H24 CONECT H1 1 OAB CONECT H2 1 CAO CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAN CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAJ CONECT H9 1 CAJ CONECT H10 1 CAI CONECT H11 1 CAI CONECT H12 1 CAH CONECT H13 1 CAH CONECT H14 1 CAG CONECT H15 1 CAG CONECT H16 1 CAF CONECT H17 1 CAF CONECT H18 1 CAE CONECT H19 1 CAE CONECT H20 1 CAD CONECT H21 1 CAD CONECT H22 1 CAA CONECT H23 1 CAA CONECT H24 1 CAA END HET Y39 39 HETNAM Y39 (1S,2S)-2-nonylcyclopropanecarboxylic acid FORMUL Y39 C13 H24 O2 RESIDUE Y3A 57 CONECT C23 3 O41 O5 N31 CONECT O41 1 C23 CONECT O5 2 C23 C16 CONECT C16 4 O5 C20 H21 H22 CONECT C20 3 C16 C19 C21 CONECT C19 3 C20 C18 H25 CONECT C18 3 C19 C17 H24 CONECT C17 3 C18 C22 H23 CONECT C22 3 C17 C21 H27 CONECT C21 3 C20 C22 H26 CONECT N31 3 C23 C14 H20 CONECT C14 4 N31 C13 H18 H19 CONECT C13 3 C14 O31 N3 CONECT O31 1 C13 CONECT N3 3 C13 CA3 HN3 CONECT CA3 4 N3 C3 HA3 HA3A CONECT C3 3 CA3 O3 N4 CONECT O3 1 C3 CONECT C4 4 O4 CA4 C15 H4 CONECT O4 2 C4 HO4 CONECT CA4 4 C4 N4 CB4 HA4 CONECT N4 3 C3 CA4 HN4 CONECT CB4 4 CA4 CG4 HB4 HB4A CONECT CG4 3 CB4 CD1 CD2 CONECT CD1 3 CG4 CE1 HD1 CONECT CD2 3 CG4 CE2 HD2 CONECT CE1 3 CD1 CZ4 HE1 CONECT CE2 3 CD2 CZ4 HE2 CONECT CZ4 3 CE1 CE2 HZ4 CONECT C15 4 C4 CL1 H15 H15A CONECT CL1 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H25 1 C19 CONECT H24 1 C18 CONECT H23 1 C17 CONECT H27 1 C22 CONECT H26 1 C21 CONECT H20 1 N31 CONECT H18 1 C14 CONECT H19 1 C14 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HA3A 1 CA3 CONECT HO4 1 O4 CONECT HA4 1 CA4 CONECT HN4 1 N4 CONECT HB4 1 CB4 CONECT HB4A 1 CB4 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ4 1 CZ4 CONECT H4 1 C4 CONECT H15 1 C15 CONECT H15A 1 C15 END HET Y3A 57 HETSYN Y3A Z-Gly-Gly-Phe-Chloromethyl ketone (bound form) HETNAM Y3A N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-hyd HETNAM 2 Y3A roxy-1-phenylbutan-2-yl]glycinamide FORMUL Y3A C22 H26 Cl1 N3 O5 RESIDUE Y3M 56 CONECT O17 1 C16 CONECT C16 3 O17 O18 C7 CONECT O18 2 C16 C19 CONECT C19 4 O18 C20 H191 H192 CONECT C20 4 C19 H201 H202 H203 CONECT C7 3 C16 C3 N6 CONECT C3 3 C7 C4 N1 CONECT N6 3 C7 C5 H6 CONECT C5 3 N6 C4 H5 CONECT C4 3 C3 C5 C2 CONECT C2 4 C4 C8 C15 H2 CONECT C8 3 C2 C13 C9 CONECT C13 3 C8 O14 C12 CONECT O14 2 C13 H14 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 3 C8 C10 N1 CONECT N1 2 C3 C9 CONECT C15 3 C2 O24 C21 CONECT O24 2 C15 C23 CONECT C23 3 O24 C22 S25 CONECT C22 3 C23 C21 H22 CONECT C21 3 C15 C22 H21 CONECT S25 2 C23 C26 CONECT C26 3 S25 N28 N27 CONECT N28 2 C26 C29 CONECT C29 3 N28 C34 C30 CONECT C34 3 C29 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C29 C31 N27 CONECT N27 3 C26 C30 H27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H6 1 N6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H14 1 O14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H27 1 N27 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 END HET Y3M 56 HETNAM Y3M ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-y HETNAM 2 Y3M l]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinol HETNAM 3 Y3M ine-3-carboxylate FORMUL Y3M C25 H22 N4 O4 S1 RESIDUE Y46 42 CONECT CAW 3 CAX CAV HAW CONECT CAX 3 CAW CBA HAX CONECT CBA 3 CAX CAZ HBA CONECT CAZ 3 CBA CAY HAZ CONECT CAY 3 CAZ CAV HAY CONECT CAV 3 CAW CAY CAU CONECT CAU 4 CAV NAN HAU1 HAU2 CONECT NAN 3 CAU CAO CAM CONECT CAO 3 NAN NAP CAF CONECT NAP 3 CAO HAP1 HAP2 CONECT CAM 3 NAN OAL NAD CONECT OAL 1 CAM CONECT NAD 3 CAM CAE HAD CONECT CAE 3 NAD OAA CAF CONECT OAA 1 CAE CONECT CAF 3 CAO CAE NAG CONECT NAG 3 CAF SAH HAG CONECT SAH 4 NAG OAC OAQ CAI CONECT OAC 1 SAH CONECT OAQ 1 SAH CONECT CAI 3 SAH CAJ CAR CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAT HAK CONECT CAT 3 CAK CAS HAT CONECT CAS 3 CAT CAR HAS CONECT CAR 3 CAI CAS HAR CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HBA 1 CBA CONECT HAZ 1 CAZ CONECT HAY 1 CAY CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAP1 1 NAP CONECT HAP2 1 NAP CONECT HAD 1 NAD CONECT HAG 1 NAG CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAT 1 CAT CONECT HAS 1 CAS END HET Y46 42 HETNAM Y46 N-(6-AMINO-1-BENZYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMID HETNAM 2 Y46 IN-5-YL)BENZENESULFONAMIDE FORMUL Y46 C17 H16 N4 O4 S1 RESIDUE Y5H 59 CONECT CL1 1 C25 CONECT C25 3 CL1 C24 S1 CONECT C24 3 C25 C22 H24 CONECT C22 3 C24 C20 H22 CONECT S1 2 C25 C20 CONECT C20 3 C22 S1 C17 CONECT C17 3 C20 N16 O10 CONECT N16 2 C17 C4 CONECT O10 2 C17 C9 CONECT C9 3 O10 C4 H9 CONECT C4 3 N16 C9 C1 CONECT C1 4 C4 N3 C2 H1 CONECT N3 3 C1 C7 C8 CONECT C7 4 N3 C14 C5 H7 CONECT C14 4 C7 C15 H141 H142 CONECT C15 4 C14 C8 H151 H152 CONECT C8 4 N3 C15 H82 H81 CONECT C5 4 C7 C2 C11 H5 CONECT C2 4 C1 C5 C6 H2 CONECT C6 3 C2 O13 N12 CONECT O13 1 C6 CONECT C11 3 C5 O18 N12 CONECT O18 1 C11 CONECT N12 3 C6 C11 C19 CONECT C19 4 N12 C21 H191 H192 CONECT C21 4 C19 C23 H211 H212 CONECT C23 4 C21 N29 H231 H232 CONECT N29 4 C23 C32 C31 C30 CONECT C32 4 N29 H321 H322 H323 CONECT C31 4 N29 H311 H312 H313 CONECT C30 4 N29 H301 H302 H303 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET Y5H 59 HETNAM Y5H 3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3 HETNAM 2 Y5H -OXAZOL-4-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYR HETNAM 3 Y5H ROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM FORMUL Y5H C22 H28 Cl1 N4 O3 S1 1+ RESIDUE Y5P 34 CONECT OP3 2 P HP3 CONECT P 4 OP3 O5' OP1 OP2 CONECT C5' 4 O5' C4' HA1 HB2 CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' HA CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HB CONECT O3' 2 C3' H3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HD CONECT C1' 4 O4' C2' N1 HC CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 4 N3 C5 H4 H4A CONECT C6 3 N1 C5 H6 CONECT OP1 1 P CONECT OP2 2 P HP2 CONECT C5 3 C4 C6 H5 CONECT HP3 1 OP3 CONECT HP2 1 OP2 CONECT HA1 1 C5' CONECT HB2 1 C5' CONECT HA 1 C4' CONECT HB 1 C3' CONECT HC 1 C1' CONECT H2' 1 C2' CONECT HD 1 O2' CONECT H2 1 C2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H4A 1 C4 CONECT H3' 1 O3' END HET Y5P 34 HETSYN Y5P PYRIMIDINE RIBOSIDE-5'-MONOPHOSPHATE HETNAM Y5P 1-(5-O-phosphono-beta-D-ribofuranosyl)-1,4-dihydropyrim HETNAM 2 Y5P idine FORMUL Y5P C9 H15 N2 O7 P1 RESIDUE Y69 55 CONECT OAB 1 CAC CONECT CAC 3 OAB CAE H1 CONECT CAE 4 CAC CAF H2 H3 CONECT CAF 4 CAE CAG H4 H5 CONECT CAG 4 CAF CAH H6 H7 CONECT CAH 4 CAG CAI H8 H9 CONECT CAI 4 CAH CAJ H10 H11 CONECT CAJ 4 CAI CAK H12 H13 CONECT CAK 4 CAJ CAL H14 H15 CONECT CAL 4 CAK CAM H16 H17 CONECT CAM 4 CAL CAN H18 H19 CONECT CAN 4 CAM OAT H20 H21 CONECT OAT 2 CAN CAP CONECT CAP 4 OAT CAR H22 H23 CONECT CAR 4 CAP OAU H24 H25 CONECT OAU 2 CAR CAQ CONECT CAQ 4 OAU CAO H26 H27 CONECT CAO 4 CAQ OAS H28 H29 CONECT OAS 2 CAO CAD CONECT CAD 4 OAS CAA H30 H31 CONECT CAA 4 CAD H32 H33 H34 CONECT H1 1 CAC CONECT H2 1 CAE CONECT H3 1 CAE CONECT H4 1 CAF CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAH CONECT H10 1 CAI CONECT H11 1 CAI CONECT H12 1 CAJ CONECT H13 1 CAJ CONECT H14 1 CAK CONECT H15 1 CAK CONECT H16 1 CAL CONECT H17 1 CAL CONECT H18 1 CAM CONECT H19 1 CAM CONECT H20 1 CAN CONECT H21 1 CAN CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAR CONECT H25 1 CAR CONECT H26 1 CAQ CONECT H27 1 CAQ CONECT H28 1 CAO CONECT H29 1 CAO CONECT H30 1 CAD CONECT H31 1 CAD CONECT H32 1 CAA CONECT H33 1 CAA CONECT H34 1 CAA END HET Y69 55 HETNAM Y69 11-[2-(2-ethoxyethoxy)ethoxy]undecanal FORMUL Y69 C17 H34 O4 RESIDUE Y6M 23 CONECT C01 4 C02 C10 H01 H01A CONECT C02 4 C01 C03 H02 H02A CONECT C03 3 C02 C04 C08 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 O12 CONECT C07 3 C06 C08 H07 CONECT C08 3 C03 C07 N09 CONECT N09 3 C08 C10 HN09 CONECT C10 4 C01 N09 O11 HC10 CONECT O11 2 C10 HO11 CONECT O12 2 C06 HO12 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H07 1 C07 CONECT HN09 1 N09 CONECT HO12 1 O12 CONECT HC10 1 C10 CONECT HO11 1 O11 END HET Y6M 23 HETNAM Y6M (2R)-1,2,3,4-tetrahydroquinoline-2,7-diol FORMUL Y6M C9 H11 N1 O2 RESIDUE Y70 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 N10 CONECT C7 3 C4 N8 O13 CONECT N8 3 C7 C9 C12 CONECT C9 3 C5 N8 O11 CONECT N10 3 C6 H101 H102 CONECT O11 1 C9 CONECT C12 4 N8 C14 C15 H12 CONECT O13 1 C7 CONECT C14 4 C12 C18 H141 H142 CONECT C15 3 C12 N16 O19 CONECT N16 3 C15 C17 H16 CONECT C17 3 N16 C18 O20 CONECT C18 4 C14 C17 H181 H182 CONECT O19 1 C15 CONECT O20 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H16 1 N16 END HET Y70 31 HETNAM Y70 S-Pomalidomide FORMUL Y70 C13 H11 N3 O4 RESIDUE Y7N 57 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C6 C8 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C4 C11 H6 CONECT C7 3 C3 C10 C13 CONECT C8 3 C4 C9 C14 CONECT C9 3 C8 C12 C15 CONECT C10 3 C5 C7 C17 CONECT C11 3 C6 C12 O29 CONECT C12 3 C9 C11 O30 CONECT C13 3 C7 C14 C19 CONECT C14 3 C8 C13 H14 CONECT C15 3 C9 O31 O27 CONECT C16 3 C20 N26 O28 CONECT C17 4 C10 C19 H171 H172 CONECT C18 4 O29 O30 H181 H182 CONECT C19 4 C13 C17 N26 H19 CONECT C20 4 C16 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N26 3 C16 C19 H26 CONECT N25 3 C24 H251 H252 CONECT O31 1 C15 CONECT O27 2 C15 H27 CONECT O28 1 C16 CONECT O29 2 C11 C18 CONECT O30 2 C12 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H27 1 O27 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H26 1 N26 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 END HET Y7N 57 HETNAM Y7N 5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden HETNAM 2 Y7N -1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid FORMUL Y7N C24 H26 N2 O5 RESIDUE Y8L 49 CONECT C17 4 C18 N16 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 H19 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 C20 N16 H211 H212 CONECT N16 3 C17 C21 C12 CONECT C12 3 N16 C13 C11 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C11 3 C12 C10 H11 CONECT C10 4 C11 C9 H101 H102 CONECT C9 3 C14 C10 N7 CONECT N7 2 C9 C4 CONECT C4 3 N7 N5 N3 CONECT N5 2 C4 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 N5 C1 C15 CONECT C15 3 C6 S23 C26 CONECT S23 2 C15 C24 CONECT C24 3 S23 O28 N25 CONECT O28 1 C24 CONECT N25 3 C24 C29 C26 CONECT C29 4 N25 H291 H292 H293 CONECT C26 3 C15 N25 C27 CONECT C27 4 C26 H271 H272 H273 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 END HET Y8L 49 HETNAM Y8L 3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4- HETNAM 2 Y8L DIEN-1-YLIDENE]AMINO}PYRIMIDIN-4-YL)-1,3-THIAZOL-2(3H)- HETNAM 3 Y8L ONE FORMUL Y8L C19 H22 N6 O1 S1 RESIDUE Y9Z 56 CONECT N 3 C C1 H1 CONECT C 3 N O C3 CONECT O 1 C CONECT P 4 O3 O4 O9 O10 CONECT P1 4 O4 O5 O7 O8 CONECT C1 3 N N1 N2 CONECT N1 3 C1 H2 H3 CONECT O1 2 C6 H4 CONECT C2 3 N2 C3 N4 CONECT N2 2 C1 C2 CONECT O2 2 C7 H5 CONECT C3 3 C C2 N3 CONECT N3 2 C3 C4 CONECT O3 2 P C9 CONECT C4 3 N3 N4 H6 CONECT N4 3 C2 C4 C5 CONECT O4 2 P P1 CONECT C5 4 N4 C6 O11 H7 CONECT N5 3 C11 C12 H8 CONECT O5 2 P1 C10 CONECT C6 4 O1 C5 C7 H9 CONECT O6 1 C12 CONECT C7 4 O2 C6 C8 H10 CONECT O7 2 P1 H11 CONECT C8 4 C7 C9 O11 H12 CONECT O8 1 P1 CONECT C9 4 O3 C8 H13 H14 CONECT O9 1 P CONECT C10 4 O5 C11 H15 H16 CONECT O10 2 P H17 CONECT C11 4 N5 C10 H18 H19 CONECT O11 2 C5 C8 CONECT C12 3 N5 O6 C13 CONECT C13 4 C12 H20 H21 H22 CONECT H1 1 N CONECT H2 1 N1 CONECT H3 1 N1 CONECT H4 1 O1 CONECT H5 1 O2 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 N5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 O7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 O10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C13 END HET Y9Z 56 HETNAM Y9Z 5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phospho HETNAM 2 Y9Z ryl]oxy}(hydroxy)phosphoryl]guanosine FORMUL Y9Z C14 H22 N6 O12 P2 RESIDUE YA1 86 CONECT O2 2 C3 H1 CONECT C3 4 O2 C2 C4 H2 CONECT C2 3 C3 C9 C1 CONECT C9 3 C2 H3 H4 CONECT C1 4 C2 O1 C6 H5 CONECT O1 2 C1 H6 CONECT C6 4 C1 C5 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 3 C6 C4 C10 CONECT C10 3 C5 C11 H11 CONECT C11 3 C10 C12 H12 CONECT C12 3 C11 C13 C17 CONECT C13 4 C12 C14 H13 H14 CONECT C14 4 C13 C15 H15 H16 CONECT C15 4 C14 C16 H17 H18 CONECT C17 4 C12 C16 C18 H19 CONECT C16 4 C15 C17 C23 C20 CONECT C23 4 C16 H20 H21 H22 CONECT C18 4 C17 C19 H23 H24 CONECT C19 4 C18 C20 H25 H26 CONECT C20 4 C16 C19 C21 H27 CONECT C21 4 C20 C22 C24 H28 CONECT C22 4 C21 H29 H30 H31 CONECT C24 4 C21 C31 C25 H32 CONECT C31 4 C24 C32 H33 H34 CONECT C32 4 C31 C33 H35 H36 CONECT C33 4 C32 C34 H37 H38 CONECT C34 4 C33 H39 H40 H41 CONECT C25 4 C24 C26 H42 H43 CONECT C26 4 C25 C27 H44 H45 CONECT C27 4 C26 C29 C28 O3 CONECT C29 4 C27 H46 H47 H48 CONECT C28 4 C27 H49 H50 H51 CONECT O3 2 C27 H52 CONECT H1 1 O2 CONECT H2 1 C3 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C1 CONECT H6 1 O1 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C20 CONECT H28 1 C21 CONECT H29 1 C22 CONECT H30 1 C22 CONECT H31 1 C22 CONECT H32 1 C24 CONECT H33 1 C31 CONECT H34 1 C31 CONECT H35 1 C32 CONECT H36 1 C32 CONECT H37 1 C33 CONECT H38 1 C33 CONECT H39 1 C34 CONECT H40 1 C34 CONECT H41 1 C34 CONECT H42 1 C25 CONECT H43 1 C25 CONECT H44 1 C26 CONECT H45 1 C26 CONECT H46 1 C29 CONECT H47 1 C29 CONECT H48 1 C29 CONECT H49 1 C28 CONECT H50 1 C28 CONECT H51 1 C28 CONECT H52 1 O3 END HET YA1 86 HETNAM YA1 (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methy HETNAM 2 YA1 lheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1, HETNAM 3 YA1 3-diol FORMUL YA1 C31 H52 O3 RESIDUE YA2 89 CONECT O31 2 C26 H1 CONECT C26 4 O31 C29 C27 C25 CONECT C29 4 C26 C30 H2 H3 CONECT C30 4 C29 H4 H5 H6 CONECT C27 4 C26 C28 H7 H8 CONECT C28 4 C27 H9 H10 H11 CONECT C25 4 C26 C20 H12 H13 CONECT C20 4 C25 C21 C18 H14 CONECT C21 4 C20 C22 H15 H16 CONECT C22 4 C21 C23 H17 H18 CONECT C23 4 C22 C24 H19 H20 CONECT C24 4 C23 H21 H22 H23 CONECT C18 4 C20 C19 C17 H24 CONECT C19 4 C18 H25 H26 H27 CONECT C17 4 C18 C16 C13 H28 CONECT C16 4 C17 C15 H29 H30 CONECT C15 4 C16 C14 H31 H32 CONECT C13 4 C17 C14 C35 C12 CONECT C14 4 C15 C13 C9 H33 CONECT C35 4 C13 H34 H35 H36 CONECT C12 4 C13 C11 H37 H38 CONECT C11 4 C12 C10 H39 H40 CONECT C10 4 C11 C9 H41 H42 CONECT C9 3 C14 C10 C8 CONECT C8 3 C9 C7 H43 CONECT C7 3 C8 C1 H44 CONECT C1 3 C7 C2 C6 CONECT C2 4 C1 C3 H45 H46 CONECT C6 4 C1 C5 H47 H48 CONECT C5 4 C6 O33 C4 H49 CONECT O33 2 C5 H50 CONECT C4 3 C5 C32 C3 CONECT C32 3 C4 H51 H52 CONECT C3 4 C2 C4 O34 H53 CONECT O34 2 C3 H54 CONECT H1 1 O31 CONECT H2 1 C29 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C30 CONECT H6 1 C30 CONECT H7 1 C27 CONECT H8 1 C27 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C28 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C24 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C19 CONECT H28 1 C17 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C15 CONECT H32 1 C15 CONECT H33 1 C14 CONECT H34 1 C35 CONECT H35 1 C35 CONECT H36 1 C35 CONECT H37 1 C12 CONECT H38 1 C12 CONECT H39 1 C11 CONECT H40 1 C11 CONECT H41 1 C10 CONECT H42 1 C10 CONECT H43 1 C8 CONECT H44 1 C7 CONECT H45 1 C2 CONECT H46 1 C2 CONECT H47 1 C6 CONECT H48 1 C6 CONECT H49 1 C5 CONECT H50 1 O33 CONECT H51 1 C32 CONECT H52 1 C32 CONECT H53 1 C3 CONECT H54 1 O34 END HET YA2 89 HETNAM YA2 (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-5-ethyl-5-hydroxy HETNAM 2 YA2 heptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3 HETNAM 3 YA2 -diol FORMUL YA2 C32 H54 O3 RESIDUE YAC 27 CONECT C21 3 O2 C22 OXT CONECT O2 1 C21 CONECT C22 4 C21 C23 H29 H30 CONECT C23 4 C22 C24 H31 H32 CONECT C24 3 C23 C25 H33 CONECT C25 3 C24 C26 H34 CONECT C26 3 C25 O3 C27 CONECT O3 1 C26 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H35 CONECT C29 3 C28 C30 H36 CONECT C30 3 C29 C31 H37 CONECT C31 3 C30 C32 H38 CONECT C32 3 C27 C31 H39 CONECT H29 1 C22 CONECT H30 1 C22 CONECT H31 1 C23 CONECT H32 1 C23 CONECT H33 1 C24 CONECT H34 1 C25 CONECT H35 1 C28 CONECT H36 1 C29 CONECT H37 1 C30 CONECT H38 1 C31 CONECT H39 1 C32 CONECT OXT 2 C21 HXT CONECT HXT 1 OXT END HET YAC 27 HETNAM YAC (4Z)-6-oxo-6-phenylhex-4-enoic acid FORMUL YAC C12 H12 O3 RESIDUE YAK 59 CONECT F34 1 C11 CONECT C11 3 F34 C5 C6 CONECT C5 3 C11 C1 H5 CONECT C6 3 C11 C2 H6 CONECT C2 3 C6 C8 H2 CONECT C8 3 C2 C1 C23 CONECT C1 3 C5 C8 H1 CONECT C23 4 C8 N26 H23 H23A CONECT N26 3 C23 C21 C16 CONECT C21 4 N26 C19 C20 H21 CONECT C19 4 C21 C17 H19 H19A CONECT C17 4 C19 C18 H17 H17A CONECT C20 4 C21 C18 C14 H20 CONECT C18 4 C17 C20 H18 H18A CONECT C14 3 C20 O33 C13 CONECT O33 2 C14 HO33 CONECT C16 3 N26 O28 C13 CONECT O28 1 C16 CONECT C13 3 C14 C16 C15 CONECT C15 3 C13 N24 N25 CONECT N24 2 C15 C9 CONECT C9 3 N24 C3 C12 CONECT C3 3 C9 C4 H3 CONECT N25 3 C15 S35 HN25 CONECT S35 4 N25 O29 O30 C12 CONECT O29 1 S35 CONECT O30 1 S35 CONECT C12 3 C9 S35 C7 CONECT C7 3 C12 C10 H7 CONECT C10 3 C7 C4 N27 CONECT C4 3 C3 C10 H4 CONECT N27 3 C10 S36 HN27 CONECT S36 4 N27 O31 O32 C22 CONECT O31 1 S36 CONECT O32 1 S36 CONECT C22 4 S36 H22 H22A H22B CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO33 1 O33 CONECT H3 1 C3 CONECT HN25 1 N25 CONECT H7 1 C7 CONECT H4 1 C4 CONECT HN27 1 N27 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 END HET YAK 59 HETNAM YAK N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a HETNAM 2 YAK ,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-d HETNAM 3 YAK ioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide FORMUL YAK C23 H23 F1 N4 O6 S2 RESIDUE YAM 55 CONECT C35 4 N30 H35 H35A H35B CONECT C34 4 S31 H34 H34A H34B CONECT N2 2 C7 C3 CONECT C7 3 N2 C6 H7 CONECT C6 3 C7 C8 C5 CONECT C13 3 C20 C17 C12 CONECT C20 3 C13 N30 N1 CONECT C21 3 C22 C15 N25 CONECT C8 4 C6 F29 F28 F27 CONECT C18 3 C19 C17 H18 CONECT C16 3 C11 C15 H16 CONECT C19 3 C18 N1 H19 CONECT O33 1 S31 CONECT S31 4 C34 O33 O32 N30 CONECT O32 1 S31 CONECT N30 3 C35 C20 S31 CONECT C17 3 C13 C18 H17 CONECT N1 2 C20 C19 CONECT C12 4 C13 N10 H12 H12A CONECT N10 3 C12 C5 HN10 CONECT C5 3 C6 N10 N4 CONECT F29 1 C8 CONECT F28 1 C8 CONECT F27 1 C8 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N9 CONECT N9 3 C3 C11 HN9 CONECT C11 3 C16 N9 C14 CONECT C14 3 C11 C22 H14 CONECT C22 3 C21 C14 C23 CONECT C23 4 C22 C24 H23 H23A CONECT C15 3 C21 C16 H15 CONECT N25 3 C21 C24 HN25 CONECT C24 3 C23 N25 O26 CONECT O26 1 C24 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H7 1 C7 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN10 1 N10 CONECT HN9 1 N9 CONECT H14 1 C14 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H15 1 C15 CONECT HN25 1 N25 END HET YAM 55 HETNAM YAM N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)am HETNAM 2 YAM ino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyr HETNAM 3 YAM idin-2-yl}methanesulfonamide FORMUL YAM C21 H20 F3 N7 O3 S1 RESIDUE YAN 12 CONECT CL1 1 CAG CONECT CAG 3 CL1 CAE CAH CONECT CAE 3 CAG CAC HAE CONECT CAC 3 CAE CAD HAC CONECT CAD 3 CAC CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAG CAF CL2 CONECT CL2 1 CAH CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAF 1 CAF END HET YAN 12 HETNAM YAN 1,2-DICHLOROBENZENE FORMUL YAN C6 H4 Cl2 RESIDUE YAP 58 CONECT C 3 O CA O3P CONECT N 3 CA HN HNA CONECT O 1 C CONECT P 4 O1P O2P O3P O5' CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT C1' 4 N9 C2' O4' H1' CONECT O1P 1 P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2P 2 P HO2P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3P 2 C P CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOH 1 OH CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2P 1 O2P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET YAP 58 HETNAM YAP 5'-O-[(R)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]o HETNAM 2 YAP xy}(hydroxy)phosphoryl]adenosine FORMUL YAP C19 H23 N6 O9 P1 RESIDUE YAU 67 CONECT CL1 1 C26 CONECT C26 3 CL1 C25 C27 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C23 H28 CONECT C23 3 C24 C28 C22 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 O3 C20 H21 CONECT O3 2 C21 H3 CONECT C20 4 C21 C19 H201 H202 CONECT C19 3 C20 O2 N CONECT O2 1 C19 CONECT N 3 C19 C2 C3 CONECT C2 4 N C1 H21C H22C CONECT C3 4 N C4 H31C H32C CONECT C4 4 C3 C1 C5 H4 CONECT C1 4 C2 C4 C H1 CONECT C 4 C1 O HC1 HC2 CONECT O 2 C H CONECT C5 3 C4 C18 C6 CONECT C18 3 C5 C9 H18 CONECT C9 3 C18 C8 N1 CONECT C8 3 C9 CL C7 CONECT CL 1 C8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT N1 3 C9 C10 HA CONECT C10 3 N1 O1 C11 CONECT O1 1 C10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 F C14 CONECT F 1 C15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H21 1 C21 CONECT H3 1 O3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H1 1 C1 CONECT H4 1 C4 CONECT HC1 1 C CONECT HC2 1 C CONECT H 1 O CONECT H18 1 C18 CONECT H6 1 C6 CONECT HA 1 N1 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 END HET YAU 67 HETNAM YAU N-{2-chloro-5-[(3S,4R)-1-[(3R)-4-(4-chlorophenyl)-3-hyd HETNAM 2 YAU roxybutanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]phenyl}- HETNAM 3 YAU 2-(4-fluorophenyl)acetamide FORMUL YAU C29 H29 Cl2 F1 N2 O4 RESIDUE YB 1 END HET YB 1 HETNAM YB YTTERBIUM (III) ION FORMUL YB Yb1 3+ RESIDUE YB2 1 END HET YB2 1 HETNAM YB2 YTTERBIUM (II) ION FORMUL YB2 Yb1 2+ RESIDUE YBH 68 CONECT O39 1 C31 CONECT C31 3 O39 C17 H31 CONECT C17 4 C31 C12 N4 H17 CONECT C12 4 C17 C6 H121 H122 CONECT C6 3 C12 O38 O36 CONECT O38 1 C6 CONECT O36 2 C6 H36 CONECT N4 3 C17 C18 HN4 CONECT C18 3 N4 O35 C8 CONECT O35 1 C18 CONECT C8 4 C18 C28 C11 H8 CONECT C28 3 C8 S41 C9 CONECT S41 2 C28 C7 CONECT C9 3 C28 C15 H9 CONECT C15 3 C9 C7 H15 CONECT C7 3 S41 C15 H7 CONECT C11 4 C8 C25 H111 H112 CONECT C25 4 C11 C13 H251 H252 CONECT C13 4 C25 C14 H131 H132 CONECT C14 4 C13 N3 H141 H142 CONECT N3 3 C14 C33 HN3 CONECT C33 3 N3 O37 C16 CONECT O37 1 C33 CONECT C16 3 C33 C20 C24 CONECT C20 3 C16 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O34 CONECT C23 3 C22 C24 H23 CONECT C24 3 C16 C23 H24 CONECT O34 2 C22 C26 CONECT C26 3 O34 C27 N2 CONECT C27 3 C26 N1 H27 CONECT N1 2 C27 C29 CONECT N2 2 C26 C30 CONECT C30 3 N2 C29 C5 CONECT C29 3 N1 C30 C10 CONECT C10 3 C29 C32 H10 CONECT C32 3 C10 C19 H32 CONECT C19 3 C32 C5 H19 CONECT C5 3 C30 C19 H5 CONECT H31 1 C31 CONECT H17 1 C17 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H36 1 O36 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN3 1 N3 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H10 1 C10 CONECT H32 1 C32 CONECT H19 1 C19 CONECT H5 1 C5 END HET YBH 68 HETNAM YBH 4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIO HETNAM 2 YBH PHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID FORMUL YBH C29 H28 N4 O6 S1 RESIDUE YBN 51 CONECT C 4 O H HA HB CONECT N 3 C18 C19 HN CONECT O 2 C C1 CONECT S 2 C8 C9 CONECT C1 3 O C2 C21 CONECT O1 2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT O2 1 C7 CONECT C3 3 C2 C4 H3 CONECT O3 2 C15 C16 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C21 CONECT C6 4 O1 C5 H6 H6A CONECT C7 3 O1 O2 C8 CONECT C8 3 S C7 C15 CONECT C9 3 S C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 C15 CONECT C15 3 O3 C8 C14 CONECT C16 4 O3 C17 C20 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 N C17 H18 H18A CONECT C19 4 N C20 H19 H19A CONECT C20 4 C16 C19 H20 H20A CONECT C21 3 C1 C5 H21 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 END HET YBN 51 HETNAM YBN 3-methoxybenzyl 3-(piperidin-4-yloxy)-1-benzothiophene- HETNAM 2 YBN 2-carboxylate FORMUL YBN C22 H23 N1 O4 S1 RESIDUE YBT 34 CONECT O1 3 Y1 C2 HO1 CONECT O2 3 Y1 C3 HO2 CONECT O3 2 C4 HO3 CONECT O4 3 Y1 C6 HO4 CONECT O5 3 Y1 C8 HO5 CONECT N1 4 Y1 C1 C5 C7 CONECT C1 4 N1 C2 C3 C4 CONECT C2 4 O1 C1 H21 H22 CONECT C3 4 O2 C1 H31 H32 CONECT C4 4 O3 C1 H41 H42 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 O4 C5 H61 H62 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 O5 C7 H81 H82 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET YBT 34 HETNAM YBT BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDROXYMETHYL)METHANE YT HETNAM 2 YBT TRIUM FORMUL YBT C8 H19 N1 O5 Y1 RESIDUE YBY 43 CONECT I18 1 C17 CONECT C17 3 I18 C16 C19 CONECT C16 3 C17 C15 H16 CONECT C19 3 C17 O20 C21 CONECT O20 2 C19 HO20 CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 C15 H22 CONECT C15 3 C16 C22 C14 CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C23 N12 H13 CONECT C23 3 C13 O25 O24 CONECT O25 1 C23 CONECT O24 2 C23 HO24 CONECT N12 3 C13 C11 HN12 CONECT C11 3 N12 O26 N10 CONECT O26 1 C11 CONECT N10 3 C11 C6 HN10 CONECT C6 4 N10 C7 C5 H6 CONECT C7 3 C6 O9 O8 CONECT O9 2 C7 HO9 CONECT O8 1 C7 CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C2 H4 H4A CONECT C2 3 C4 O1 O3 CONECT O1 1 C2 CONECT O3 2 C2 HO3 CONECT H16 1 C16 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT HO24 1 O24 CONECT HN12 1 N12 CONECT HN10 1 N10 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO3 1 O3 END HET YBY 43 HETSYN YBY (S)-2-(3-((S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl HETSYN 2 YBY )ureido)pentanedioic acid HETNAM YBY N-{[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]carb HETNAM 2 YBY amoyl}-L-glutamic acid FORMUL YBY C15 H17 I1 N2 O8 RESIDUE YC2 55 CONECT I24 1 C23 CONECT C23 3 I24 C22 C25 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C25 3 C23 C26 H25 CONECT C26 3 C25 C20 H26 CONECT C20 3 C21 C26 C19 CONECT C19 3 C20 O27 N18 CONECT O27 1 C19 CONECT N18 3 C19 C17 HN18 CONECT C17 4 N18 C16 H17 H17A CONECT C16 4 C17 C15 H16 H16A CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C28 N12 H13 CONECT C28 3 C13 O30 O29 CONECT O30 2 C28 HO30 CONECT O29 1 C28 CONECT N12 3 C13 C11 HN12 CONECT C11 3 N12 O31 N10 CONECT O31 1 C11 CONECT N10 3 C11 C6 HN10 CONECT C6 4 N10 C7 C5 H6 CONECT C7 3 C6 O9 O8 CONECT O9 2 C7 HO9 CONECT O8 1 C7 CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C2 H4 H4A CONECT C2 3 C4 O1 O3 CONECT O1 1 C2 CONECT O3 2 C2 HO3 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HN18 1 N18 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT HO30 1 O30 CONECT HN12 1 N12 CONECT HN10 1 N10 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO3 1 O3 END HET YC2 55 HETSYN YC2 (S)-2-(3-((S)-1-carboxy-(4-iodobenzamido)pentyl)ureido) HETSYN 2 YC2 pentanedioic acid HETNAM YC2 N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pen HETNAM 2 YC2 tyl]carbamoyl}-L-glutamic acid FORMUL YC2 C19 H24 I1 N3 O8 RESIDUE YCF 56 CONECT NAA 2 CAK HNAA CONECT NAB 3 CAK OBE HNAB CONECT NAC 3 NAD CAK HNAC CONECT NAD 2 NAC CAL CONECT NAE 3 CAQ CAT HNAE CONECT NAF 3 CAT CAU HNAF CONECT NAG 2 NAH CBA CONECT NAH 3 NAG CBC HNAH CONECT NAI 2 CBC OBF CONECT NAJ 3 CBC HNAJ HNAD CONECT CAK 3 NAA NAB NAC CONECT CAL 3 NAD CAM CAN CONECT CAM 4 CAL HAM HAMA HAMB CONECT CAN 3 CAL CAO CAS CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 NAE CAP CAR CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAN CAR HAS CONECT CAT 3 NAE NAF OBD CONECT CAU 3 NAF CAV CAZ CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAW CAY CBA CONECT CAY 3 CAX CAZ HAY CONECT CAZ 3 CAU CAY HAZ CONECT CBA 3 NAG CAX CBB CONECT CBB 4 CBA HBB HBBA HBBB CONECT CBC 3 NAH NAI NAJ CONECT OBD 1 CAT CONECT OBE 2 NAB HOBE CONECT OBF 2 NAI HOBF CONECT HNAA 1 NAA CONECT HNAB 1 NAB CONECT HNAC 1 NAC CONECT HNAE 1 NAE CONECT HNAF 1 NAF CONECT HNAH 1 NAH CONECT HNAJ 1 NAJ CONECT HNAD 1 NAJ CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HOBE 1 OBE CONECT HOBF 1 OBF END HET YCF 56 HETNAM YCF (2E)-N-hydroxy-2-[1-(4-{[(4-{(1E)-1-[2-(N'-hydroxycarba HETNAM 2 YCF mimidoyl)hydrazinylidene]ethyl}phenyl)carbamoyl]amino}p HETNAM 3 YCF henyl)ethylidene]hydrazinecarboximidamide FORMUL YCF C19 H24 N10 O3 RESIDUE YCL 43 CONECT CL 1 CAP CONECT C1 3 O1 O2 CAK CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT NAA 3 CAU HNAA HNAB CONECT NAC 2 CAV HNAC CONECT OAE 1 CAU CONECT OAF 1 CAW CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAK HAI CONECT CAJ 3 CAH CAL HAJ CONECT CAK 3 C1 CAI CAX CONECT CAL 3 CAJ CAX HAL CONECT CAM 4 CAN CAO HAM HAMA CONECT CAN 4 CAM NAR HAN HANA CONECT CAO 4 CAM CAZ HAO HAOA CONECT CAP 4 CL CAV HAP HAPA CONECT NAR 3 CAN CAV HAR CONECT NAS 3 CAW CAZ HNAS CONECT CAU 3 NAA OAE CAZ CONECT CAV 3 NAC CAP NAR CONECT CAW 3 OAF NAS CAX CONECT CAX 3 CAK CAL CAW CONECT CAZ 4 CAO NAS CAU HAZ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAS 1 NAS CONECT HAZ 1 CAZ CONECT HO1 1 O1 CONECT HAR 1 NAR END HET YCL 43 HETSYN YCL o-Cl-amidine HETNAM YCL 2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1 HETNAM 2 YCL -oxopentan-2-yl]carbamoyl}benzoic acid FORMUL YCL C15 H19 Cl1 N4 O4 RESIDUE YCM 21 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT CD 4 SG CE HD2 HD3 CONECT CE 3 CD OZ1 NZ2 CONECT OZ1 1 CE CONECT NZ2 3 CE HZ21 HZ22 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD CONECT HD3 1 CD CONECT HZ21 1 NZ2 CONECT HZ22 1 NZ2 CONECT HXT 1 OXT END HET YCM 21 HETSYN YCM CYSTEINE-S-ACETAMIDE HETNAM YCM S-(2-AMINO-2-OXOETHYL)-L-CYSTEINE FORMUL YCM C5 H10 N2 O3 S1 RESIDUE YCN 32 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C8 HN1 CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C4 H3 H3A CONECT N3 3 C4 C5 HN3 CONECT C4 4 C3 N3 H4 H4A CONECT N4 3 C6 C7 HN4 CONECT C5 4 N3 C6 H5 H5A CONECT C6 4 N4 C5 H6 H6A CONECT C7 4 N4 C8 H7 H7A CONECT C8 4 N1 C7 H8 H8A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 END HET YCN 32 HETSYN YCN Cyclen HETNAM YCN 1,4,7,10-tetraazacyclododecane FORMUL YCN C8 H20 N4 RESIDUE YCO 43 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 O14 CONECT C6 3 N1 C5 H6 CONECT N7 2 C4 C8 CONECT C8 3 N7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C1' 4 N1 C2' O4' H1' CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 O14 CONECT O14 2 C5 C13 CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET YCO 43 HETNAM YCO 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl) HETNAM 2 YCO -1H-pyrimido[5,4-b][1,4]benzoxazin-2(3H)-one FORMUL YCO C15 H16 N3 O8 P1 RESIDUE YCP 20 CONECT C 3 O CA OXT CONECT N 3 CA CE HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 4 N CD HE HEA CONECT CG 4 CB CD HG HGA CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT HG 1 CG CONECT HGA 1 CG CONECT HXT 1 OXT END HET YCP 20 HETNAM YCP (2S)-piperidine-2-carboxylic acid FORMUL YCP C6 H11 N1 O2 RESIDUE YCU 53 CONECT S1 4 C2 N3 O17 O18 CONECT C2 3 S1 S4 C8 CONECT N3 3 S1 C5 H3 CONECT S4 2 C2 C10 CONECT C5 3 N3 N11 O20 CONECT C6 3 N9 N11 C15 CONECT C7 3 N9 N12 C16 CONECT C8 3 C2 C13 H8 CONECT N9 2 C6 C7 CONECT C10 3 S4 C13 C23 CONECT N11 3 C5 C6 H11 CONECT N12 3 C7 C14 H12 CONECT C13 3 C8 C10 C25 CONECT C14 3 N12 O21 N22 CONECT C15 3 C6 C19 H15 CONECT C16 3 C7 C19 H16 CONECT O17 1 S1 CONECT O18 1 S1 CONECT C19 3 C15 C16 O24 CONECT O20 1 C5 CONECT O21 1 C14 CONECT N22 3 C14 C28 H22 CONECT C23 4 C10 C27 H231 H232 CONECT O24 2 C19 C29 CONECT C25 4 C13 H251 H252 H253 CONECT O26 2 C27 C30 CONECT C27 4 C23 O26 H271 H272 CONECT C28 4 N22 H281 H282 H283 CONECT C29 4 O24 H291 H292 H293 CONECT C30 4 O26 H301 H302 H303 CONECT H3 1 N3 CONECT H8 1 C8 CONECT H11 1 N11 CONECT H15 1 C15 CONECT H12 1 N12 CONECT H16 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H22 1 N22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 END HET YCU 53 HETSYN YCU RO5207315 HETNAM YCU 1-[5-(2-METHOXYETHYL)-4-METHYL-THIOPHEN-2-YL]SULFONYL-3 HETNAM 2 YCU -[4-METHOXY-6-(METHYLCARBAMOYLAMINO)PYRIDIN-2-YL]UREA FORMUL YCU C17 H23 N5 O6 S2 RESIDUE YDI 44 CONECT S01 2 C02 C05 CONECT C02 3 S01 C03 N06 CONECT C03 3 C02 C04 C10 CONECT C04 3 C03 C05 H04 CONECT C05 3 S01 C04 C19 CONECT N06 3 C02 C07 H06 CONECT C07 3 N06 N08 O09 CONECT N08 3 C07 H081 H082 CONECT O09 1 C07 CONECT C10 3 C03 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 H121 H122 CONECT C14 4 N15 H141 H142 H143 CONECT N15 3 C14 C16 C2 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 O1 H171 H172 CONECT C19 3 C05 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O1 CONECT C2 4 N15 H21C H22C H23C CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O1 2 C17 C22 CONECT H06 1 N06 CONECT H04 1 C04 CONECT H081 1 N08 CONECT H082 1 N08 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H23 1 C23 END HET YDI 44 HETNAM YDI 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHEN HETNAM 2 YDI E-3-CARBOXAMIDE FORMUL YDI C16 H20 N4 O3 S1 RESIDUE YDJ 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F1 CONECT C6 3 C1 C5 H6 CONECT F1 1 C5 CONECT C7 3 C3 C8 S1 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N3 CONECT C10 3 C9 S1 C11 CONECT S1 2 C7 C10 CONECT C11 3 C10 O1 N1 CONECT O1 1 C11 CONECT N1 3 C11 C12 HA CONECT C12 4 N1 C13 C16 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N2 H151 H152 CONECT N2 3 C15 C16 HB CONECT C16 4 C12 N2 H161 H162 CONECT N3 3 C9 C17 H3 CONECT C17 3 N3 O2 N4 CONECT O2 1 C17 CONECT N4 3 C17 H41N H42N CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H3 1 N3 CONECT HA 1 N1 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HB 1 N2 CONECT H41N 1 N4 CONECT H42N 1 N4 END HET YDJ 44 HETNAM YDJ 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thioph HETNAM 2 YDJ ene-2-carboxamide FORMUL YDJ C17 H19 F1 N4 O2 S1 RESIDUE YDK 44 CONECT S01 2 C02 C05 CONECT C02 3 S01 C03 N06 CONECT C03 3 C02 C04 C10 CONECT C04 3 C03 C05 H04 CONECT C05 3 S01 C04 C19 CONECT N06 3 C02 C07 H06 CONECT C07 3 N06 N08 O09 CONECT N08 3 C07 H081 H082 CONECT O09 1 C07 CONECT C10 3 C03 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 C18 H13 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C13 C17 H181 H182 CONECT C19 3 C05 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H06 1 N06 CONECT H04 1 C04 CONECT H081 1 N08 CONECT H082 1 N08 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET YDK 44 HETNAM YDK 2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIO HETNAM 2 YDK PHENE-3-CARBOXAMIDE FORMUL YDK C17 H20 N4 O2 S1 RESIDUE YDP 78 CONECT N1 3 C8 HN1 HN1A CONECT C5 3 C6 C20 H5 CONECT C6 3 C5 C8 C2 CONECT C8 3 N1 C6 O2 CONECT C10 4 C35 H10 H10A H10B CONECT C20 3 C5 C27 H20 CONECT C24 4 N32 C25 C23 H24 CONECT C27 3 C20 C18 S9 CONECT C18 3 C27 C2 H18 CONECT C2 3 C6 C18 H2 CONECT S9 4 C27 O40 N32 O11 CONECT O40 1 S9 CONECT N32 3 C24 S9 C33 CONECT C33 4 N32 C34 H33 H33A CONECT C34 3 C33 C35 H34 CONECT C35 3 C10 C34 C11 CONECT C11 4 C35 H11 H11A H11B CONECT C25 4 C24 N22 H25 H25A CONECT N22 3 C25 C26 HN22 CONECT O11 1 S9 CONECT O2 1 C8 CONECT N2 3 C9 HN2 HN2A CONECT C3 3 C4 C19 H3 CONECT O3 1 C9 CONECT C7 3 C4 C21 H7 CONECT C4 3 C3 C7 C9 CONECT C9 3 N2 O3 C4 CONECT S10 4 O12 C28 N36 O41 CONECT C12 4 C39 H12 H12A H12B CONECT C13 4 C39 H13 H13A H13B CONECT O12 1 S10 CONECT C19 3 C3 C28 H19 CONECT C21 3 C7 C28 H21 CONECT C23 4 C24 C26 N36 H23 CONECT C26 4 N22 C23 H26 H26A CONECT C28 3 S10 C19 C21 CONECT N36 3 S10 C23 C37 CONECT C37 4 N36 C38 H37 H37A CONECT C38 3 C37 C39 H38 CONECT C39 3 C12 C13 C38 CONECT O41 1 S10 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H18 1 C18 CONECT H2 1 C2 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN22 1 N22 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 END HET YDP 78 HETNAM YDP (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methy HETNAM 2 YDP l-but-2-enyl)-amino]-pyrrolidine FORMUL YDP C28 H37 N5 O6 S2 RESIDUE YDR 45 CONECT C1 4 C2 O5 SAK H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAA 4 OAB CAC OAL HAA CONECT OAB 2 CAA HOAB CONECT CAC 4 CAA OAD CAE HAC CONECT OAD 2 CAC HOAD CONECT CAE 4 CAC OAF CAG HAE CONECT OAF 2 CAE HOAF CONECT CAG 4 CAE OAH CAI HAG CONECT OAH 2 CAG HOAH CONECT CAI 4 CAG CAJ OAL HAI CONECT CAJ 4 CAI SAK HAJ HAJA CONECT SAK 2 C1 CAJ CONECT OAL 2 CAA CAI CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAA 1 CAA CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET YDR 45 HETNAM YDR 6-S-alpha-D-mannopyranosyl-6-thio-alpha-D-mannopyranose FORMUL YDR C12 H22 O10 S1 RESIDUE YE1 102 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A HC2 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN61 HN62 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A HC8 CONECT N9A 3 C4A C8A C1' CONECT C1' 4 N9A C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3' CONECT P3' 4 O3' O7A O8A O9A CONECT O7A 1 P3' CONECT O8A 2 P3' HAO8 CONECT O9A 2 P3' HAO9 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1A CONECT P1A 4 O5' O1A O2A O3A CONECT O1A 2 P1A HAO1 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A HAO4 CONECT O5A 1 P2A CONECT O6A 2 P2A C12 CONECT C11 4 C12 C14 C13 C10 CONECT C12 4 O6A C11 H121 H122 CONECT C14 4 C11 H141 H142 H143 CONECT C13 4 C11 H131 H132 H133 CONECT C10 4 C11 O10 C9P H10 CONECT O10 2 C10 HO10 CONECT C9P 3 C10 O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HPN8 CONECT C7P 4 N8P C6P HC71 HC72 CONECT C6P 4 C7P C5P HC61 HC62 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HPN4 CONECT C3P 4 N4P C2P HC31 HC32 CONECT C2P 4 C3P NAA HC21 HC22 CONECT OAD 1 CAB CONECT CAB 3 OAD NAA CAC CONECT NAA 3 C2P CAB HNAA CONECT CAC 4 CAB CAF HAC1 HAC2 CONECT CAF 3 CAC CAG CAE CONECT CAG 3 CAF CAH HAG CONECT CAE 3 CAF CAJ HAE CONECT CAJ 3 CAE OAL CAI CONECT OAL 2 CAJ HOAL CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAG CAI OAK CONECT OAK 2 CAH HOAK CONECT HC2 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT HC8 1 C8A CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HAO8 1 O8A CONECT HAO9 1 O9A CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HAO1 1 O1A CONECT HAO4 1 O4A CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H10 1 C10 CONECT HO10 1 O10 CONECT HPN8 1 N8P CONECT HC71 1 C7P CONECT HC72 1 C7P CONECT HC61 1 C6P CONECT HC62 1 C6P CONECT HPN4 1 N4P CONECT HC31 1 C3P CONECT HC32 1 C3P CONECT HC21 1 C2P CONECT HC22 1 C2P CONECT HNAA 1 NAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HOAL 1 OAL CONECT HAI 1 CAI CONECT HOAK 1 OAK END HET YE1 102 HETNAM YE1 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(P HETNAM 2 YE1 HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2- HETNAM 3 YE1 {[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOP HETNAM 4 YE1 ROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROG HETNAM 5 YE1 EN DIPHOSPHATE FORMUL YE1 C29 H43 N8 O19 P3 RESIDUE YE6 25 CONECT CLAP 1 CAG CONECT CAG 3 CLAP CAH CAF CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAF HAK CONECT CAF 3 CAG CAK CAD CONECT CAD 3 CAF OAN CAC CONECT OAN 2 CAD CAA CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 OAN CAB CAE CONECT CAE 3 CAA OAO NAL CONECT OAO 1 CAE CONECT NAL 3 CAE NAM H8 CONECT NAM 3 NAL HNAM H9 CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HNAM 1 NAM CONECT H8 1 NAL CONECT H9 1 NAM END HET YE6 25 HETNAM YE6 5-(2-chlorophenyl)furan-2-carbohydrazide FORMUL YE6 C11 H9 Cl1 N2 O2 RESIDUE YE7 27 CONECT CAK 3 NAM CAJ HAK CONECT NAM 3 CAK CAH CAG CONECT CAH 3 NAM CAI HAH CONECT CAI 3 CAH CAE HAI CONECT CAE 3 CAI CAF CAD CONECT CAF 3 CAE CAA HAF CONECT CAA 3 CAF CAB HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAE CAC CAG CONECT CAG 3 NAM CAD NAN CONECT NAN 2 CAG CAJ CONECT CAJ 3 CAK NAN CAL CONECT CAL 3 CAJ OAQ NAO CONECT OAQ 1 CAL CONECT NAO 3 CAL NAP HNAO CONECT NAP 3 NAO HAP1 HAP2 CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HNAO 1 NAO CONECT HAP1 1 NAP CONECT HAP2 1 NAP END HET YE7 27 HETNAM YE7 IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE FORMUL YE7 C12 H10 N4 O1 RESIDUE YEG 16 CONECT C01 4 C02 C05 H01 H01A CONECT C02 4 C01 C03 H02 H02A CONECT C03 4 C02 C04 H03 H03A CONECT C04 4 C03 C05 O06 H04 CONECT C05 4 C01 C04 H05 H05A CONECT O06 2 C04 HO06 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT HO06 1 O06 END HET YEG 16 HETNAM YEG cyclopentanol FORMUL YEG C5 H10 O1 RESIDUE YEN 68 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT O1 2 C3 P1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 2 P1 H5 CONECT O3 1 P1 CONECT O4 2 P1 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 C10 H9 CONECT C9 3 C8 O5 N2 CONECT O5 1 C9 CONECT C10 4 C8 C11 H11 H12 CONECT C11 3 C10 N1 O7 CONECT N1 3 C11 C12 H13 CONECT C12 4 N1 H14 H15 H16 CONECT O7 1 C11 CONECT N2 3 C9 C13 H17 CONECT C13 4 N2 C14 C15 H19 CONECT C14 3 C13 O8 N3 CONECT O8 1 C14 CONECT C15 4 C13 C16 H20 H21 CONECT C16 4 C15 C17 H22 H23 CONECT C17 3 C16 O9 O10 CONECT O9 1 C17 CONECT O10 2 C17 H24 CONECT N3 3 C14 C18 H26 CONECT C18 4 N3 C19 C20 H28 CONECT C19 3 C18 O12 N5 CONECT O12 1 C19 CONECT C20 4 C18 C21 H29 H30 CONECT C21 3 C20 O13 N4 CONECT O13 1 C21 CONECT N4 3 C21 H31 H32 CONECT N5 3 C19 H34 H35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 O2 CONECT H6 1 O4 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 N1 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 N2 CONECT H19 1 C13 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 O10 CONECT H26 1 N3 CONECT H28 1 C18 CONECT H29 1 C20 CONECT H30 1 C20 CONECT H31 1 N4 CONECT H32 1 N4 CONECT H34 1 N5 CONECT H35 1 N5 END HET YEN 68 HETNAM YEN N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl HETNAM 2 YEN ]butanoyl}-L-alpha-glutamyl-L-aspartamide FORMUL YEN C21 H30 N5 O11 P1 RESIDUE YES 34 CONECT O1 2 C1 H15 CONECT C1 4 O1 C2 H1 H16 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 O3 H3 H17 CONECT O3 2 C3 H18 CONECT C4 4 C2 O4 H4 H4A CONECT O4 2 C4 HO4 CONECT C5 4 C2 C6 C8 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O7 H7 H7A CONECT O7 2 C7 HO7 CONECT C8 4 C5 C9 H8 H8A CONECT C9 4 C8 O9 H9 H19 CONECT O9 2 C9 H20 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H15 1 O1 CONECT H16 1 C1 CONECT H17 1 C3 CONECT H18 1 O3 CONECT H19 1 C9 CONECT H20 1 O9 END HET YES 34 HETNAM YES 3-(2-hydroxyethyl)-2,2-bis(hydroxymethyl)pentane-1,5-di HETNAM 2 YES ol FORMUL YES C9 H20 O5 RESIDUE YET 60 CONECT O31 1 C11 CONECT C11 3 O31 N27 C23 CONECT N27 3 C11 C20 C19 CONECT C20 4 N27 C16 H20 H20A CONECT C16 4 C20 C15 H16 H16A CONECT C19 4 N27 C15 H19 H19A CONECT C15 4 C16 C19 H15 H15A CONECT C23 4 C11 N26 H23 H23A CONECT N26 3 C23 C10 C18 CONECT C10 3 N26 O30 C21 CONECT O30 1 C10 CONECT C18 4 N26 C14 H18 H18A CONECT C14 4 C18 C13 H14 H14A CONECT C13 4 C14 C17 H13 H13A CONECT C17 4 C13 C21 H17 H17A CONECT C21 4 C10 C17 N29 H21 CONECT N29 3 C21 C12 HN29 CONECT C12 3 N29 N25 N28 CONECT N25 3 C12 C1 HN25 CONECT C1 2 N25 N24 CONECT N24 1 C1 CONECT N28 2 C12 C7 CONECT C7 3 N28 C2 C4 CONECT C2 3 C7 C3 H2 CONECT C4 3 C7 C6 H4 CONECT C6 3 C4 C8 C5 CONECT C8 3 C6 C3 O32 CONECT C3 3 C2 C8 H3 CONECT O32 2 C8 C9 CONECT C9 3 O32 C22 C5 CONECT C22 4 C9 H22 H22A H22B CONECT C5 3 C6 C9 H5 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT HN29 1 N29 CONECT HN25 1 N25 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H5 1 C5 END HET YET 60 HETNAM YET 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1- HETNAM 2 YET (2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine FORMUL YET C23 H28 N6 O3 RESIDUE YEX 32 CONECT C1 3 C2 C5 H1 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C2 3 C1 C3 H2 CONECT C19 3 C6 C18 H19 CONECT C5 3 C1 N4 H5 CONECT C6 3 C7 C19 C3 CONECT C9 3 C8 C18 C10 CONECT C18 3 C19 C9 N17 CONECT C3 3 C2 C6 N4 CONECT C11 3 C10 C12 H11 CONECT C10 3 C9 C11 C20 CONECT C12 3 C11 N13 N17 CONECT C15 3 N14 N17 O16 CONECT C20 4 C10 H201 H202 H203 CONECT N13 2 C12 N14 CONECT N4 3 C5 C3 H4 CONECT N14 3 C15 N13 H14 CONECT N17 3 C18 C12 C15 CONECT O16 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H19 1 C19 CONECT H4 1 N4 CONECT H11 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H14 1 N14 END HET YEX 32 HETNAM YEX 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOL HETNAM 2 YEX IN-1(2H)-ONE FORMUL YEX C15 H12 N4 O1 RESIDUE YF1 18 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 N1 N3 CONECT N1 2 C2 C3 CONECT C3 3 N1 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 4 C4 H51 H52 H53 CONECT C6 3 C4 N2 N3 CONECT N2 3 C6 HN21 HN22 CONECT N3 2 C2 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET YF1 18 HETNAM YF1 2,5-DIMETHYLPYRIMIDIN-4-AMINE FORMUL YF1 C6 H9 N3 RESIDUE YF3 30 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C4 HN3 CONECT C4 4 N3 CM4 C2 H4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT S1 2 C2 HS1 CONECT C2 4 C4 S1 H21 H22 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT HS1 1 S1 CONECT H21 1 C2 CONECT H22 1 C2 END HET YF3 30 HETNAM YF3 2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}PROPAN HETNAM 2 YF3 E-1-THIOL FORMUL YF3 C9 H16 N4 S1 RESIDUE YF4 29 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' HM21 HM22 HM23 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C4 4 CM4 N3 H41 H42 CONECT N3 3 C7' C4 C2 CONECT C2 4 N3 H21 H22 H23 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET YF4 29 HETNAM YF4 5-{[ETHYL(METHYL)AMINO]METHYL}-2-METHYL-5,6-DIHYDROPYRI HETNAM 2 YF4 MIDIN-4-AMINE FORMUL YF4 C9 H16 N4 RESIDUE YFB 62 CONECT CAB 4 CAV HAB1 HAB2 HAB3 CONECT CAV 3 CAB CAC CAH CONECT CAC 4 CAV HAC1 HAC2 HAC3 CONECT CAH 3 CAV CAP HAH CONECT CAP 4 CAH CAR HAP1 HAP2 CONECT CAR 4 CAP CAW HAR1 HAR2 CONECT CAW 3 CAR CAD CAI CONECT CAD 4 CAW HAD1 HAD2 HAD3 CONECT CAI 3 CAW CAQ HAI CONECT CAQ 4 CAI CBC HAQ1 HAQ2 CONECT CBC 3 CAQ CBB CAZ CONECT CBB 3 CBC CAO OAU CONECT CAO 3 CBB CBA HAO CONECT OAU 2 CBB CAA CONECT CAA 4 OAU HAA1 HAA2 HAA3 CONECT CAZ 3 CBC OAG CBD CONECT OAG 2 CAZ HAG CONECT CBD 3 CAZ CAX CBA CONECT CAX 3 CBD OAF OAE CONECT OAF 2 CAX HAF CONECT OAE 1 CAX CONECT CBA 3 CAO CBD CAT CONECT CAT 4 CBA CAS HAT1 HAT2 CONECT CAS 4 CAT CAY HAS1 HAS2 CONECT CAY 3 CAS CAM CAN CONECT CAM 3 CAY CAK HAM CONECT CAK 3 CAM CAJ HAK CONECT CAJ 3 CAK CAL HAJ CONECT CAL 3 CAJ CAN HAL CONECT CAN 3 CAY CAL HAN CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAH 1 CAH CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAI 1 CAI CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO 1 CAO CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG 1 OAG CONECT HAF 1 OAF CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL END HET YFB 62 HETNAM YFB AMORFRUTIN B FORMUL YFB C26 H32 O4 RESIDUE YFD 48 CONECT CAA 4 CAJ HAA1 HAA2 HAA3 CONECT CAJ 4 CAA CAL HAJ1 HAJ2 CONECT CAL 4 CAJ CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAS HAN1 HAN2 CONECT CAS 3 CAN CAV CAI CONECT CAV 3 CAS CAQ CAR CONECT CAQ 3 CAV OAF OAE CONECT OAF 2 CAQ HAF CONECT OAE 1 CAQ CONECT CAR 3 CAV OAG CAU CONECT OAG 2 CAR HAG CONECT CAI 3 CAS CAT HAI CONECT CAT 3 CAI OAO CAU CONECT OAO 2 CAT CAB CONECT CAB 4 OAO HAB1 HAB2 HAB3 CONECT CAU 3 CAR CAT CAK CONECT CAK 4 CAU CAH HAK1 HAK2 CONECT CAH 3 CAK CAP HAH CONECT CAP 3 CAH CAD CAC CONECT CAD 4 CAP HAD1 HAD2 HAD3 CONECT CAC 4 CAP HAC1 HAC2 HAC3 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAI 1 CAI CONECT HAF 1 OAF CONECT HAG 1 OAG CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAH 1 CAH CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC END HET YFD 48 HETNAM YFD AMORFRUTIN 2 FORMUL YFD C18 H26 O4 RESIDUE YFE 49 CONECT CAB 4 CAR HAB1 HAB2 HAB3 CONECT CAR 3 CAB CAC CAG CONECT CAC 4 CAR HAC1 HAC2 HAC3 CONECT CAG 3 CAR CAN HAG CONECT CAN 4 CAG CAX HAN1 HAN2 CONECT CAX 3 CAN CAW CAU CONECT CAW 3 CAX CAM OAQ CONECT CAM 3 CAW CAV HAM CONECT OAQ 2 CAW CAA CONECT CAA 4 OAQ HAA1 HAA2 HAA3 CONECT CAU 3 CAX OAF CAY CONECT OAF 2 CAU HAF CONECT CAY 3 CAU CAS CAV CONECT CAS 3 CAY OAE OAD CONECT OAE 2 CAS HAE CONECT OAD 1 CAS CONECT CAV 3 CAM CAY CAP CONECT CAP 4 CAV CAO HAP1 HAP2 CONECT CAO 4 CAP CAT HAO1 HAO2 CONECT CAT 3 CAO CAK CAL CONECT CAK 3 CAT CAI HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAL HAJ CONECT CAL 3 CAT CAJ HAL CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAG 1 CAG CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM 1 CAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAF 1 OAF CONECT HAE 1 OAE CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ END HET YFE 49 HETNAM YFE Amorfrutin 1 FORMUL YFE C21 H24 O4 RESIDUE YFF 43 CONECT F 1 CAP CONECT C1 3 O1 O2 CAK CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT NAA 3 CAU HNAA HNAB CONECT NAC 2 CAV HNAC CONECT OAE 1 CAU CONECT OAF 1 CAW CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAK HAI CONECT CAJ 3 CAH CAL HAJ CONECT CAK 3 C1 CAI CAX CONECT CAL 3 CAJ CAX HAL CONECT CAM 4 CAN CAO HAM HAMA CONECT CAN 4 CAM NAR HAN HANA CONECT CAO 4 CAM CAZ HAO HAOA CONECT CAP 4 F CAV HAP HAPA CONECT NAR 3 CAN CAV HNAR CONECT NAS 3 CAW CAZ HNAS CONECT CAU 3 NAA OAE CAZ CONECT CAV 3 NAC CAP NAR CONECT CAW 3 OAF NAS CAX CONECT CAX 3 CAK CAL CAW CONECT CAZ 4 CAO NAS CAU HAZ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HNAC 1 NAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAS 1 NAS CONECT HAZ 1 CAZ CONECT HO1 1 O1 CONECT HNAR 1 NAR END HET YFF 43 HETSYN YFF o-F-amidine HETNAM YFF 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1 HETNAM 2 YFF -oxopentan-2-yl]carbamoyl}benzoic acid FORMUL YFF C15 H19 F1 N4 O4 RESIDUE YG 69 CONECT N1 3 C2 C6 C12 CONECT N2 2 C2 C11 CONECT C2 3 N1 N2 N3 CONECT N3 3 C2 C3 C4 CONECT C3 4 N3 H31 H32 H33 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C10 4 C11 H101 H102 H103 CONECT C11 3 N2 C10 C12 CONECT C12 3 N1 C11 C13 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 N20 H15 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 C19 CONECT C19 4 O18 H191 H192 H193 CONECT N20 3 C15 C21 HN2 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 H241 H242 H243 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN2 1 N20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET YG 69 HETSYN YG Y-BASE; 1H-IMIDAZO(1,2-ALPHA)PURINE-7-BUTANOIC ACID,4,9 HETSYN 2 YG -DIHYDRO-ALPHA-((METHOXYCARBONYL)AMINO)-4,6-DIMETHYL-9- HETSYN 3 YG OXO-METHYL ESTER HETNAM YG WYBUTOSINE FORMUL YG C21 H29 N6 O12 P1 RESIDUE YGL 37 CONECT CAK 3 CAG CAR HAK CONECT CAG 3 CAK CAD HAG CONECT CAD 3 CAG CAH HAD CONECT CAH 3 CAD CAL HAH CONECT CAL 3 CAH CAR HAL CONECT CAR 3 CAK CAL CAT CONECT CAT 3 CAR CAW CAS CONECT CAW 3 CAT CAU CAV CONECT CAU 3 CAW OAB NAN CONECT OAB 1 CAU CONECT NAN 3 CAU CAP HAN CONECT CAP 3 NAN NAA NAM CONECT NAA 3 CAP HAA1 HAA2 CONECT NAM 2 CAP CAV CONECT CAV 3 CAW NAM NAO CONECT NAO 3 CAV CAS HAO CONECT CAS 3 CAT NAO CAQ CONECT CAQ 3 CAS CAI CAJ CONECT CAI 3 CAQ CAE HAI CONECT CAE 3 CAI CAC HAE CONECT CAC 3 CAE CAF HAC CONECT CAF 3 CAC CAJ HAF CONECT CAJ 3 CAQ CAF HAJ CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAN 1 NAN CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAO 1 NAO CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAF 1 CAF END HET YGL 37 HETNAM YGL 2-amino-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-o HETNAM 2 YGL ne FORMUL YGL C18 H14 N4 O1 RESIDUE YGP 54 CONECT C2 3 N2 N1 N3 CONECT N2 3 C2 H1 H2 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C2 C6 H3 CONECT N3 2 C2 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H4 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H5 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H6 CONECT O2' 2 C2' H7 CONECT C3' 4 C2' O3' C4' H8 CONECT O3' 2 C3' H9 CONECT C4' 4 O4' C3' C5' H10 CONECT C5' 4 C4' O5' H11 H12 CONECT O5' 2 C5' PBG CONECT PBG 4 O5' OAI OAF OAR CONECT OAI 2 PBG H13 CONECT OAF 1 PBG CONECT OAR 2 PBG CAW CONECT CAW 3 OAR CAK CAV CONECT CAK 3 CAW CAT H14 CONECT CAT 3 CAK CAA NAO CONECT CAA 4 CAT H16 H17 H18 CONECT NAO 3 CAT CAX H15 CONECT CAX 3 NAO OAD CAV CONECT OAD 1 CAX CONECT CAV 3 CAW CAX CAB CONECT CAB 4 CAV H19 H20 H21 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 C8 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H13 1 OAI CONECT H14 1 CAK CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA CONECT H19 1 CAB CONECT H20 1 CAB CONECT H21 1 CAB CONECT H15 1 NAO END HET YGP 54 HETNAM YGP 5'-O-[(R)-[(3,6-dimethyl-2-oxo-1,2-dihydropyridin-4-yl) HETNAM 2 YGP oxy](hydroxy)phosphoryl]guanosine FORMUL YGP C17 H21 N6 O9 P1 RESIDUE YH 4 CONECT Y 1 O1 CONECT O1 3 Y H1 H2 CONECT H1 1 O1 CONECT H2 1 O1 END HET YH 4 HETNAM YH YTTRIUM ION, 1 WATER COORDINATED FORMUL YH H2 O1 Y1 2+ RESIDUE YH1 32 CONECT N01 3 C02 C06 H1 CONECT C02 3 N01 N03 N08 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 N09 CONECT C05 3 C04 C06 N11 CONECT C06 3 N01 C05 O07 CONECT O07 1 C06 CONECT N08 3 C02 H2 H3 CONECT N09 3 C04 C10 H4 CONECT C10 3 N09 N11 S12 CONECT N11 2 C05 C10 CONECT S12 2 C10 C13 CONECT C13 4 S12 C14 H6 H7 CONECT C14 3 C13 C15 O16 CONECT C15 3 C14 C17 C21 CONECT O16 1 C14 CONECT C17 3 C15 C18 H8 CONECT C18 3 C17 C19 H9 CONECT C19 3 C18 C20 H10 CONECT C20 3 C19 C21 H11 CONECT C21 3 C15 C20 H12 CONECT H1 1 N01 CONECT H2 1 N08 CONECT H3 1 N08 CONECT H4 1 N09 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C21 END HET YH1 32 HETNAM YH1 2-amino-8-[(2-oxo-2-phenylethyl)sulfanyl]-1,9-dihydro-6 HETNAM 2 YH1 H-purin-6-one FORMUL YH1 C13 H11 N5 O2 S1 RESIDUE YH2 31 CONECT C01 3 N02 C06 O07 CONECT N02 3 C01 C03 H1 CONECT C03 3 N02 N04 N08 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 N09 CONECT C06 3 C01 C05 N11 CONECT O07 1 C01 CONECT N08 3 C03 H2 H3 CONECT N09 3 C05 C10 H4 CONECT C10 3 N09 N11 S12 CONECT N11 2 C06 C10 CONECT S12 2 C10 C13 CONECT C13 4 S12 C14 H6 H7 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H8 CONECT C16 3 C15 C17 H9 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H10 CONECT C19 3 C14 C18 H11 CONECT C20 2 C17 N21 CONECT N21 1 C20 CONECT H1 1 N02 CONECT H2 1 N08 CONECT H3 1 N08 CONECT H4 1 N09 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C18 CONECT H11 1 C19 END HET YH2 31 HETNAM YH2 4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]m HETNAM 2 YH2 ethyl}benzonitrile FORMUL YH2 C13 H10 N6 O1 S1 RESIDUE YH3 35 CONECT O16 1 C14 CONECT C14 3 O16 C15 C13 CONECT C15 3 C14 C17 C21 CONECT C17 3 C15 C18 H1 CONECT C18 3 C17 C22 C19 CONECT C22 4 C18 H2 H3 H4 CONECT C19 3 C18 C20 H5 CONECT C20 3 C19 C21 H6 CONECT C21 3 C15 C20 H7 CONECT C13 4 C14 S12 H8 H9 CONECT S12 2 C13 C10 CONECT C10 3 S12 N09 N11 CONECT N09 3 C10 C04 H10 CONECT C04 3 N09 C05 N03 CONECT C05 3 C04 N11 C06 CONECT N11 2 C10 C05 CONECT N03 2 C04 C02 CONECT C02 3 N03 N08 N01 CONECT N08 3 C02 H12 H13 CONECT N01 3 C02 C06 H14 CONECT C06 3 C05 N01 O07 CONECT O07 1 C06 CONECT H1 1 C17 CONECT H2 1 C22 CONECT H3 1 C22 CONECT H4 1 C22 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 N09 CONECT H12 1 N08 CONECT H13 1 N08 CONECT H14 1 N01 END HET YH3 35 HETNAM YH3 2-amino-8-{[2-(3-methylphenyl)-2-oxoethyl]sulfanyl}-1,9 HETNAM 2 YH3 -dihydro-6H-purin-6-one FORMUL YH3 C14 H13 N5 O2 S1 RESIDUE YH4 35 CONECT O16 1 C14 CONECT C14 3 O16 C15 C13 CONECT C15 3 C14 C21 C17 CONECT C21 3 C15 C22 C20 CONECT C22 4 C21 H1 H2 H3 CONECT C20 3 C21 C19 H4 CONECT C19 3 C20 C18 H5 CONECT C18 3 C19 C17 H6 CONECT C17 3 C15 C18 H7 CONECT C13 4 C14 S12 H8 H9 CONECT S12 2 C13 C10 CONECT C10 3 S12 N11 N09 CONECT N11 3 C10 C05 H10 CONECT C05 3 N11 C06 C04 CONECT C06 3 C05 O07 N01 CONECT O07 1 C06 CONECT N01 3 C06 C02 H11 CONECT C02 3 N01 N08 N03 CONECT N08 3 C02 H12 H13 CONECT N03 2 C02 C04 CONECT C04 3 C05 N03 N09 CONECT N09 2 C10 C04 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C22 CONECT H4 1 C20 CONECT H5 1 C19 CONECT H6 1 C18 CONECT H7 1 C17 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 N11 CONECT H11 1 N01 CONECT H12 1 N08 CONECT H13 1 N08 END HET YH4 35 HETNAM YH4 2-amino-8-{[2-(2-methylphenyl)-2-oxoethyl]sulfanyl}-1,7 HETNAM 2 YH4 -dihydro-6H-purin-6-one FORMUL YH4 C14 H13 N5 O2 S1 RESIDUE YH5 36 CONECT C1 3 O1 C2 N4 CONECT O1 1 C1 CONECT N1 3 C2 C3 H1 CONECT S1 2 C3 C6 CONECT C10 3 C11 C9 H2 CONECT C11 3 C10 C12 O3 CONECT C12 3 C11 C13 H3 CONECT C13 3 C12 C8 H4 CONECT C14 4 O3 H5 H6 H7 CONECT N2 2 C3 C4 CONECT C2 3 C1 N1 C4 CONECT O2 1 C7 CONECT N3 2 C4 C5 CONECT C3 3 N1 S1 N2 CONECT O3 2 C11 C14 CONECT C4 3 N2 C2 N3 CONECT N4 3 C1 C5 H9 CONECT C5 3 N3 N4 N5 CONECT N5 3 C5 H10 H11 CONECT C6 4 S1 C7 H12 H13 CONECT C7 3 O2 C6 C8 CONECT C8 3 C13 C7 C9 CONECT C9 3 C10 C8 H14 CONECT H1 1 N1 CONECT H2 1 C10 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H9 1 N4 CONECT H10 1 N5 CONECT H11 1 N5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C9 END HET YH5 36 HETNAM YH5 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1, HETNAM 2 YH5 7-dihydro-6H-purin-6-one FORMUL YH5 C14 H13 N5 O3 S1 RESIDUE YH6 35 CONECT O07 1 C06 CONECT C06 3 O07 N01 C05 CONECT N01 3 C06 C02 H1 CONECT C02 3 N01 N08 N03 CONECT N08 3 C02 H2 H3 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 N09 CONECT C05 3 C06 C04 N11 CONECT N11 3 C05 C10 H4 CONECT N09 2 C04 C10 CONECT C10 3 N11 N09 S12 CONECT S12 2 C10 C13 CONECT C13 4 S12 C14 H6 H7 CONECT C14 3 C13 O16 C15 CONECT O16 1 C14 CONECT C15 3 C14 C17 C21 CONECT C17 3 C15 C18 H8 CONECT C18 3 C17 C19 H9 CONECT C19 3 C18 C22 C20 CONECT C22 4 C19 H10 H11 H12 CONECT C20 3 C19 C21 H13 CONECT C21 3 C15 C20 H14 CONECT H1 1 N01 CONECT H2 1 N08 CONECT H3 1 N08 CONECT H4 1 N11 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C20 CONECT H14 1 C21 END HET YH6 35 HETNAM YH6 2-amino-8-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-1,7 HETNAM 2 YH6 -dihydro-6H-purin-6-one FORMUL YH6 C14 H13 N5 O2 S1 RESIDUE YH7 16 CONECT C01 3 C02 C06 N07 CONECT C02 3 C01 N03 N09 CONECT N03 2 C02 C04 CONECT C04 3 N03 N05 S11 CONECT N05 3 C04 C06 H3 CONECT C06 3 C01 N05 N10 CONECT N07 2 C01 C08 CONECT C08 3 N07 N09 H08 CONECT N09 3 C02 C08 H5 CONECT N10 3 C06 HN10 HN1A CONECT S11 1 C04 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H3 1 N05 CONECT H08 1 C08 CONECT H5 1 N09 END HET YH7 16 HETNAM YH7 6-amino-1,9-dihydro-2H-purine-2-thione FORMUL YH7 C5 H5 N5 S1 RESIDUE YHO 20 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C2 C4 H3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 N1 C5 H1 CONECT N1 3 C1 HN1 HN1A CONECT C5 4 C1 C4 H5 H5A CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 END HET YHO 20 HETNAM YHO (1S,2S,3R,4R)-4-aminocyclopentane-1,2,3-triol FORMUL YHO C5 H11 N1 O3 RESIDUE YHX 20 CONECT O01 1 N02 CONECT N02 3 O01 O03 C04 CONECT O03 1 N02 CONECT C04 3 N02 C05 C10 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 N07 H06 CONECT N07 3 C06 O08 C09 CONECT O08 1 N07 CONECT C09 3 N07 C10 C14 CONECT C10 3 C04 C09 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 H14 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET YHX 20 HETNAM YHX 4-NITROQUINOLINE 1-OXIDE FORMUL YHX C9 H6 N2 O3 RESIDUE YI0 33 CONECT N1 2 N2 S1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 C7 S1 CONECT C6 3 C3 C21 C25 CONECT C7 3 C4 C12 C16 CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O33 CONECT C15 3 C14 C16 H15 CONECT C16 3 C7 C15 H16 CONECT C21 3 C6 C22 O30 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O29 CONECT C24 3 C23 C25 CL CONECT C25 3 C6 C24 H25 CONECT O29 2 C23 H29 CONECT O30 2 C21 H30 CONECT O33 2 C14 C34 CONECT S1 2 N1 C4 CONECT C34 4 O33 H341 H342 H343 CONECT CL 1 C24 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H30 1 O30 CONECT H29 1 O29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET YI0 33 HETNAM YI0 4-CHLORO-6-[5-(4-METHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]B HETNAM 2 YI0 ENZENE-1,3-DIOL FORMUL YI0 C15 H11 Cl1 N2 O3 S1 RESIDUE YI1 37 CONECT FAG 1 CAE CONECT CAE 4 FAG FAF PAB CAH CONECT FAF 1 CAE CONECT PAB 4 CAE OAC OAA OAD CONECT OAC 1 PAB CONECT OAA 2 PAB HAA CONECT OAD 2 PAB HAD CONECT CAH 3 CAE CAJ CAI CONECT CAJ 3 CAH CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAI CAN CONECT CAI 3 CAH CAM HAI CONECT CAN 3 CAM CAQ CAO CONECT CAQ 3 CAN CAR HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAP CAT CONECT CAP 3 CAS CAO HAP CONECT CAO 3 CAN CAP HAO CONECT CAT 4 CAS OAU HAT1 HAT2 CONECT OAU 2 CAT NAV CONECT NAV 4 OAU HAV1 HAV2 HAV3 CONECT HAA 1 OAA CONECT HAD 1 OAD CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAQ 1 CAQ CONECT HAO 1 CAO CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAV1 1 NAV CONECT HAV2 1 NAV CONECT HAV3 1 NAV END HET YI1 37 HETNAM YI1 [4-[3-(DIFLUORO-PHOSPHONO-METHYL)PHENYL]PHENYL]METHOXYA HETNAM 2 YI1 ZANIUM FORMUL YI1 C14 H15 F2 N1 O4 P1 1+ RESIDUE YI2 77 CONECT C12 4 C13 C11 H1 H2 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C08 H3 CONECT C15 4 C14 C16 H4 H5 CONECT C16 3 C15 C17 H6 CONECT C21 4 C20 H8 H9 H10 CONECT C23 4 C24 S22 H11 H12 CONECT C24 4 C23 C27 C26 O03 CONECT C29 4 C27 H13 H14 H15 CONECT C27 4 C24 C29 H16 H17 CONECT C26 4 C24 C28 H18 H19 CONECT C28 4 C26 H20 H21 H22 CONECT O03 2 C24 H23 CONECT S22 2 C23 C20 CONECT C20 4 C21 S22 C17 H24 CONECT C17 3 C13 C16 C20 CONECT C18 4 C13 H26 H27 H28 CONECT C11 4 C12 C09 H29 H30 CONECT C09 4 C11 C08 H31 H32 CONECT C08 3 C14 C09 C07 CONECT C07 3 C08 C06 H33 CONECT C06 3 C07 C05 H34 CONECT C05 3 C06 C10 C04 CONECT C10 4 C05 C01 H35 H36 CONECT C01 4 C10 O01 C02 H37 CONECT O01 2 C01 H38 CONECT C04 4 C05 C03 H39 H40 CONECT C03 4 C04 O02 C02 H41 CONECT O02 2 C03 H42 CONECT C02 3 C01 C03 C30 CONECT C30 3 C02 C31 H43 CONECT C31 4 C30 O04 H44 H45 CONECT O04 2 C31 H46 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C29 CONECT H14 1 C29 CONECT H15 1 C29 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 O03 CONECT H24 1 C20 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C18 CONECT H29 1 C11 CONECT H30 1 C11 CONECT H31 1 C09 CONECT H32 1 C09 CONECT H33 1 C07 CONECT H34 1 C06 CONECT H35 1 C10 CONECT H36 1 C10 CONECT H37 1 C01 CONECT H38 1 O01 CONECT H39 1 C04 CONECT H40 1 C04 CONECT H41 1 C03 CONECT H42 1 O02 CONECT H43 1 C30 CONECT H44 1 C31 CONECT H45 1 C31 CONECT H46 1 O04 END HET YI2 77 HETNAM YI2 (1R,2E,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)su HETNAM 2 YI2 lfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5, HETNAM 3 YI2 7,16-triene-1,3-diol FORMUL YI2 C28 H44 O4 S1 RESIDUE YI3 85 CONECT O03 2 C25 H1 CONECT C25 4 O03 C26 C27 C24 CONECT C26 4 C25 H2 H3 H4 CONECT C27 4 C25 H5 H6 H7 CONECT C24 4 C25 C23 H8 H9 CONECT C23 4 C24 C22 H10 H11 CONECT C22 4 C23 C20 H12 H13 CONECT C20 4 C22 C21 C17 H14 CONECT C21 4 C20 H15 H16 H17 CONECT C17 4 C20 C16 C13 H18 CONECT C16 4 C17 C15 H19 H20 CONECT C15 4 C16 C14 H21 H22 CONECT C14 4 C15 C13 C08 H23 CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H24 H25 H26 CONECT C12 4 C13 C11 H27 H28 CONECT C11 4 C12 C09 H29 H30 CONECT C09 4 C11 C28 C08 H31 CONECT C28 4 C09 C29 H32 H33 CONECT C29 4 C28 C30 H34 H35 CONECT C30 4 C29 C31 H36 H37 CONECT C31 4 C30 H38 H39 H40 CONECT C08 3 C14 C09 C07 CONECT C07 3 C08 C06 H41 CONECT C06 3 C07 C05 H42 CONECT C05 3 C06 C10 C04 CONECT C10 4 C05 C01 H43 H44 CONECT C04 4 C05 C03 H45 H46 CONECT C03 4 C04 O02 C02 H47 CONECT O02 2 C03 H48 CONECT C02 4 C03 C01 H49 H50 CONECT C01 4 C10 C02 O01 H51 CONECT O01 2 C01 H52 CONECT H1 1 O03 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C17 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C14 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C12 CONECT H28 1 C12 CONECT H29 1 C11 CONECT H30 1 C11 CONECT H31 1 C09 CONECT H32 1 C28 CONECT H33 1 C28 CONECT H34 1 C29 CONECT H35 1 C29 CONECT H36 1 C30 CONECT H37 1 C30 CONECT H38 1 C31 CONECT H39 1 C31 CONECT H40 1 C31 CONECT H41 1 C07 CONECT H42 1 C06 CONECT H43 1 C10 CONECT H44 1 C10 CONECT H45 1 C04 CONECT H46 1 C04 CONECT H47 1 C03 CONECT H48 1 O02 CONECT H49 1 C02 CONECT H50 1 C02 CONECT H51 1 C01 CONECT H52 1 O01 END HET YI3 85 HETNAM YI3 (1R,3R,7E,9beta,17beta)-9-butyl-17-[(2R)-6-hydroxy-6-me HETNAM 2 YI3 thylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol FORMUL YI3 C30 H52 O3 RESIDUE YI4 85 CONECT O03 2 C25 H1 CONECT C25 4 O03 C26 C27 C24 CONECT C26 4 C25 H2 H3 H4 CONECT C27 4 C25 H5 H6 H7 CONECT C24 4 C25 C23 H8 H9 CONECT C23 4 C24 C22 H10 H11 CONECT C22 4 C23 C20 H12 H13 CONECT C20 4 C22 C21 C17 H14 CONECT C21 4 C20 H15 H16 H17 CONECT C17 4 C20 C16 C13 H18 CONECT C16 4 C17 C15 H19 H20 CONECT C15 4 C16 C14 H21 H22 CONECT C14 4 C15 C13 C08 H23 CONECT C13 4 C17 C14 C18 C12 CONECT C18 4 C13 H24 H25 H26 CONECT C12 4 C13 C11 H27 H28 CONECT C11 4 C12 C09 H29 H30 CONECT C09 4 C11 C28 C08 H31 CONECT C28 4 C09 C29 H32 H33 CONECT C29 3 C28 C30 H35 CONECT C30 3 C29 H36 H37 CONECT C08 3 C14 C09 C07 CONECT C07 3 C08 C06 H39 CONECT C06 3 C07 C05 H40 CONECT C05 3 C06 C10 C04 CONECT C10 4 C05 C01 H41 H42 CONECT C01 4 C10 O01 C02 H43 CONECT O01 2 C01 H44 CONECT C04 4 C05 C03 H45 H46 CONECT C03 4 C04 O02 C02 H47 CONECT O02 2 C03 H48 CONECT C02 3 C01 C03 C32 CONECT C32 3 C02 C33 H49 CONECT C33 4 C32 O04 H50 H51 CONECT O04 2 C33 H52 CONECT H1 1 O03 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C17 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C14 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C12 CONECT H28 1 C12 CONECT H29 1 C11 CONECT H30 1 C11 CONECT H31 1 C09 CONECT H32 1 C28 CONECT H33 1 C28 CONECT H35 1 C29 CONECT H36 1 C30 CONECT H37 1 C30 CONECT H39 1 C07 CONECT H40 1 C06 CONECT H41 1 C10 CONECT H42 1 C10 CONECT H43 1 C01 CONECT H44 1 O01 CONECT H45 1 C04 CONECT H46 1 C04 CONECT H47 1 C03 CONECT H48 1 O02 CONECT H49 1 C32 CONECT H50 1 C33 CONECT H51 1 C33 CONECT H52 1 O04 END HET YI4 85 HETNAM YI4 (1R,2Z,3R,5E,7E,9beta,17beta)-2-(2-hydroxyethylidene)-1 HETNAM 2 YI4 7-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9-(prop-2-en-1-y HETNAM 3 YI4 l)-9,10-secoestra-5,7-diene-1,3-diol FORMUL YI4 C31 H50 O4 RESIDUE YI5 37 CONECT N1 2 N2 S1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 C7 S1 CONECT C6 3 C3 C21 C25 CONECT C7 3 C4 C12 C16 CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 OAN CONECT C14 3 C13 C15 O33 CONECT C15 3 C14 C16 H15 CONECT C16 3 C7 C15 H16 CONECT C21 3 C6 C22 O30 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O29 CONECT C24 3 C23 C25 CL CONECT C25 3 C6 C24 H25 CONECT O29 2 C23 H29 CONECT O30 2 C21 H30 CONECT O33 2 C14 C34 CONECT S1 2 N1 C4 CONECT C34 4 O33 H341 H342 H343 CONECT CL 1 C24 CONECT CAB 4 OAN HAB1 HAB2 HAB3 CONECT OAN 2 C13 CAB CONECT H25 1 C25 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H30 1 O30 CONECT H29 1 O29 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB END HET YI5 37 HETNAM YI5 4-CHLORO-6-[5-(3,4-DIMETHOXYPHENYL)-1,2,3-THIADIAZOL-4- HETNAM 2 YI5 YL]BENZENE-1,3-DIOL FORMUL YI5 C16 H13 Cl1 N2 O4 S1 RESIDUE YIN 47 CONECT C1 3 C2 C6 C10 CONECT N1 3 N4 C10 C11 CONECT O1 2 C7 C17 CONECT BR1 1 C4 CONECT C2 3 C1 C3 H2 CONECT N2 3 C8 C11 HN2 CONECT BR2 1 C23 CONECT C3 3 C2 C4 H3 CONECT N3 2 C11 C12 CONECT C4 3 BR1 C3 C5 CONECT N4 2 N1 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 O1 C9 C20 H7 CONECT C8 3 N2 N4 H8 CONECT C9 3 C7 C10 C12 CONECT C10 4 C1 N1 C9 H10 CONECT C11 3 N1 N2 N3 CONECT C12 3 N3 C9 C18 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 O1 C16 C18 CONECT C18 3 C12 C13 C17 CONECT C19 3 C20 C24 H19 CONECT C20 3 C7 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 BR2 C22 C24 CONECT C24 3 C19 C23 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN2 1 N2 CONECT H10 1 C10 END HET YIN 47 HETSYN YIN chromenotriazolopyrimidine 1 HETNAM YIN (6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno HETNAM 2 YIN [4,3-d][1,2,4]triazolo[1,5-a]pyrimidine FORMUL YIN C24 H16 Br2 N4 O1 RESIDUE YIO 24 CONECT C1 4 C2 O5 S1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61C H62C CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT S1 2 C1 HS1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HO6 1 O6 CONECT HS1 1 S1 END HET YIO 24 HETNAM YIO (2R,3R,4S,5R,6S)-2-(HYDROXYMETHYL)-6-SULFANYL-OXANE-3,4 HETNAM 2 YIO ,5-TRIOL FORMUL YIO C6 H12 O5 S1 RESIDUE YIQ 47 CONECT CAU 3 CAV CAT HAU CONECT CAV 3 CAU NAG CAW CONECT NAG 3 CAV CAZ HAG CONECT CAZ 3 NAG CBA HAZ CONECT CBA 3 CAZ CAW HBA CONECT CAW 3 CAV CBA CAX CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAT HAY CONECT CAT 3 CAU CAY NAF CONECT NAF 3 CAT CAS HAF CONECT CAS 3 NAF OBB CAQ CONECT OBB 1 CAS CONECT CAQ 3 CAS NAE CAR CONECT NAE 3 CAQ CAN HAE CONECT CAR 3 CAQ CAO HAR CONECT CAO 3 CAR CAP CAN CONECT CAP 3 CAO CAK HAP CONECT CAN 3 NAE CAO CAM CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAP CAL CAI CONECT CAI 3 CAK CAJ NAD CONECT CAJ 4 CAI HAJ1 HAJ2 HAJ3 CONECT NAD 2 CAI NAC CONECT NAC 3 NAD CAH HAC CONECT CAH 3 NAC NAB NAA CONECT NAB 3 CAH HAB1 HAB2 CONECT NAA 2 CAH HAA CONECT HAU 1 CAU CONECT HAG 1 NAG CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAF 1 NAF CONECT HAE 1 NAE CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAJ3 1 CAJ CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAA 1 NAA CONECT HAC 1 NAC END HET YIQ 47 HETNAM YIQ (E)-5-(1-(2-CARBAMIMIDOYLHYDRAZONO)ETHYL)-N-(1H-INDOL-6 HETNAM 2 YIQ -YL)-1H-INDOLE-2-CARBOXAMIDE FORMUL YIQ C20 H19 N7 O1 RESIDUE YIR 49 CONECT NAA 3 CAM OBB OBC CONECT NAB 3 CAL CAO HNAB CONECT NAC 3 CAP CAQ HNAC CONECT NAD 2 NAE CAZ CONECT NAE 3 NAD CBA HAE CONECT NAF 3 CBA H1AF H2AF CONECT NAG 2 CBA HAG CONECT CAH 3 CAI CAM HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAL CAN CONECT CAL 3 NAB CAK CAM CONECT CAM 3 NAA CAH CAL CONECT CAN 3 CAK CAO HAN CONECT CAO 3 NAB CAN CAP CONECT CAP 3 NAC CAO OBD CONECT CAQ 3 NAC CAR CAV CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT CAW CONECT CAT 3 CAS CAU CAZ CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAQ CAU HAV CONECT CAW 4 CAS CAX H1AW H2AW CONECT CAX 4 CAW CAY H1AX H2AX CONECT CAY 4 CAX CAZ H1AY H2AY CONECT CAZ 3 NAD CAT CAY CONECT CBA 3 NAE NAF NAG CONECT OBB 1 NAA CONECT OBC 1 NAA CONECT OBD 1 CAP CONECT HNAB 1 NAB CONECT HNAC 1 NAC CONECT H1AF 1 NAF CONECT H2AF 1 NAF CONECT HAG 1 NAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAR 1 CAR CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT H1AW 1 CAW CONECT H2AW 1 CAW CONECT H1AX 1 CAX CONECT H2AX 1 CAX CONECT H1AY 1 CAY CONECT H2AY 1 CAY CONECT HAE 1 NAE END HET YIR 49 HETNAM YIR (E)-N-(5-(2-CARBAMIMIDOYLHYDRAZONO)-5,6,7,8-TETRAHYDRON HETNAM 2 YIR APHTHALEN-2-YL)-7-NITRO-1H-INDOLE-2-CARBOXAMIDE FORMUL YIR C20 H19 N7 O3 RESIDUE YIS 82 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H31C H32C H33C CONECT C4 4 C2 H41C H42C H43C CONECT C5 3 C2 C6 N40 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 N39 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H11 CONECT C12 4 N11 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 S19 CONECT S19 2 C18 C20 CONECT C20 3 S19 C21 C38 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 N37 CONECT N24 2 C23 N25 CONECT N25 2 N24 C26 CONECT C26 3 N25 C27 N37 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 S33 CONECT S33 2 C32 C34 CONECT C34 4 S33 C35 H341 H342 CONECT C35 4 C34 O36 H351 H352 CONECT O36 2 C35 H36 CONECT N37 3 C23 C26 C38 CONECT C38 3 C20 N37 H38 CONECT N39 3 C7 N40 C41 CONECT N40 2 C5 N39 CONECT C41 3 N39 C42 C48 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 O45 C46 CONECT O45 2 C44 H45 CONECT C46 3 C44 CL C48 CONECT CL 1 C46 CONECT C48 3 C41 C46 H48 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H6 1 C6 CONECT H8 1 N8 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H38 1 C38 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H36 1 O36 CONECT H42 1 C42 CONECT H48 1 C48 CONECT H43 1 C43 CONECT H45 1 O45 END HET YIS 82 HETNAM YIS 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol HETNAM 2 YIS -5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1, HETNAM 3 YIS 2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea FORMUL YIS C35 H34 Cl1 N7 O3 S2 RESIDUE YIT 53 CONECT NAA 3 CAI CAM HAA CONECT CAI 3 NAA CAH CAJ CONECT CAH 3 CAI CAG HAH CONECT CAG 3 CAH CAL HAG CONECT CAL 3 CAG OBB CAK CONECT OBB 2 CAL CAO CONECT CAO 4 OBB HAO1 HAO2 HAO3 CONECT CAK 3 CAL CAJ HAK CONECT CAJ 3 CAI CAK CAN CONECT CAN 3 CAJ CAM HAN CONECT CAM 3 NAA CAN CAP CONECT CAP 3 CAM OBC NAB CONECT OBC 1 CAP CONECT NAB 3 CAP CAQ HAB CONECT CAQ 3 NAB CAV CAR CONECT CAV 3 CAQ CAU HAV CONECT CAU 3 CAV CAT HAU CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAU CAS CAW CONECT CAW 3 CAT CAX NAC CONECT CAX 4 CAW CAZ HAX1 HAX2 CONECT CAZ 4 CAX CBA HAZ1 HAZ2 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT NAC 2 CAW NAD CONECT NAD 3 NAC CAY HAD CONECT CAY 3 NAD NAF NAE CONECT NAF 2 CAY HAF CONECT NAE 3 CAY HAE1 HAE2 CONECT HAA 1 NAA CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAF 1 NAF CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAN 1 CAN CONECT HAB 1 NAB CONECT HAV 1 CAV CONECT HAR 1 CAR CONECT HAU 1 CAU CONECT HAS 1 CAS CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HAD 1 NAD CONECT HAE1 1 NAE CONECT HAE2 1 NAE END HET YIT 53 HETNAM YIT N-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-m HETNAM 2 YIT ethoxy-1H-indole-2-carboxamide FORMUL YIT C21 H24 N6 O2 RESIDUE YIV 18 CONECT C 3 N O1 H CONECT N 3 C C1 HN CONECT C1 4 N C2 H1 H1A CONECT O1 1 C CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 H4 H4A H4B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H 1 C CONECT HN 1 N END HET YIV 18 HETNAM YIV N-butylformamide FORMUL YIV C5 H11 N1 O1 RESIDUE YIW 72 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H31C H32C H33C CONECT C4 3 C2 N5 N39 CONECT N5 2 C4 N6 CONECT N6 2 N5 C7 CONECT C7 3 N6 C8 N39 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 S11 C38 CONECT S11 2 C10 C12 CONECT C12 3 S11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C20 H19 CONECT C20 3 N19 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 H22 CONECT C23 3 N22 C24 N27 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N26 C34 CONECT N26 2 C25 N27 CONECT N27 3 C23 N26 C28 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 4 C25 C35 C36 C37 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 4 C34 H371 H372 H373 CONECT C38 3 C10 N39 H38 CONECT N39 3 C4 C7 C38 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H38 1 C38 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 N22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 N19 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET YIW 72 HETNAM YIW 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-m HETNAM 2 YIW ethylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl} HETNAM 3 YIW benzyl)urea FORMUL YIW C30 H33 N7 O1 S1 RESIDUE YIX 49 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N3 H21C H22C CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 H6 CONECT C7 4 N6 C8 H71C H72C CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 S14 CONECT S14 2 C13 C15 CONECT C15 3 S14 C16 C26 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 N25 CONECT N19 2 C18 N20 CONECT N20 2 N19 C21 CONECT C21 3 N20 C22 N25 CONECT C22 4 C21 C23 C24 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C22 H241 H242 H243 CONECT N25 3 C18 C21 C26 CONECT C26 3 C15 N25 H26 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H3 1 N3 CONECT H6 1 N6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H26 1 C26 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET YIX 49 HETSYN YIX CE-159167 HETNAM YIX 1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]p HETNAM 2 YIX yridin-6-yl]sulfanyl}benzyl)urea FORMUL YIX C19 H23 N5 O1 S1 RESIDUE YIY 57 CONECT CAR 3 CAO NBG HAR CONECT CAO 3 CAR C18 HAO CONECT NBG 2 CAR CAT CONECT CAT 3 NBG CAQ HAT CONECT CAQ 3 CAT OAY C18 CONECT OAY 2 CAQ CBC CONECT CBC 3 OAY CAJ CAK CONECT CAJ 3 CBC CAH HAJ CONECT CAH 3 CAJ CBB HAH CONECT CAK 3 CBC CAI HAK CONECT CAI 3 CAK CBB HAI CONECT CBB 3 CAH CAI NAV CONECT NAV 3 CBB CAZ HAV CONECT CAZ 3 NAV OAE NAW CONECT OAE 1 CAZ CONECT NAW 2 CAZ CBE CONECT CBE 3 NAW CAN NBH CONECT CAN 3 CBE CBF HAN CONECT CBF 3 CAN CBI NAU CONECT CBI 4 CBF CAD CAB CAC CONECT CAD 4 CBI HAD1 HAD2 HAD3 CONECT CAB 4 CBI HAB1 HAB2 HAB3 CONECT CAC 4 CBI HAC1 HAC2 HAC3 CONECT NAU 3 CBF NBH HAU CONECT NBH 3 CBE NAU CBD CONECT CBD 3 NBH CAL CAM CONECT CAL 3 CBD CAF HAL CONECT CAF 3 CAL CBA HAF CONECT C18 3 CAO CAQ H18 CONECT CBA 3 CAF CAG HBA CONECT F32 1 CAG CONECT CAG 3 CBA F32 CAM CONECT CAM 3 CBD CAG HAM CONECT HAR 1 CAR CONECT HAO 1 CAO CONECT H18 1 C18 CONECT HAT 1 CAT CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAV 1 NAV CONECT HAN 1 CAN CONECT HAU 1 NAU CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAF 1 CAF CONECT HBA 1 CBA END HET YIY 57 HETNAM YIY (1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YL HETNAM 2 YIY IDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA FORMUL YIY C25 H24 F1 N5 O2 RESIDUE YJ2 60 CONECT C1 4 N2 C5 C6 H1 CONECT N2 3 C1 C3 C21 CONECT C3 4 N2 C4 H31C H32C CONECT C4 4 C3 C5 S8 H4 CONECT C5 4 C1 C4 H51C H52C CONECT C6 3 C1 O7 N16 CONECT O7 1 C6 CONECT S8 4 C4 C9 O33 O34 CONECT C9 3 S8 C10 C14 CONECT C10 3 C9 C11 CL1 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT CL1 1 C10 CONECT N16 3 C6 C17 H16 CONECT C17 4 N16 C18 C19 C20 CONECT C18 3 C17 N35 H44 CONECT C19 4 C17 C20 H191 H192 CONECT C20 4 C17 C19 H201 H202 CONECT C21 3 N2 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 C31 C32 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H36 CONECT C26 3 C25 C27 H37 CONECT C27 3 C26 C28 BR3 CONECT C28 3 C27 C29 H38 CONECT C29 3 C24 C28 H39 CONECT BR3 1 C27 CONECT C31 4 C23 C32 H40 H41 CONECT C32 4 C23 C31 H42 H43 CONECT O33 1 S8 CONECT O34 1 S8 CONECT N35 2 C18 H35 CONECT H36 1 C25 CONECT H37 1 C26 CONECT H38 1 C28 CONECT H39 1 C29 CONECT H40 1 C31 CONECT H41 1 C31 CONECT H42 1 C32 CONECT H43 1 C32 CONECT H44 1 C18 CONECT H1 1 C1 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H4 1 C4 CONECT H16 1 N16 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H35 1 N35 END HET YJ2 60 HETNAM YJ2 (2S,4R)-1-[1-(4-BROMOPHENYL)CYCLOPROPYL]CARBONYL-4-(2-C HETNAM 2 YJ2 HLOROPHENYL)SULFONYL-N-[1-(IMINOMETHYL)CYCLOPROPYL]PYRR HETNAM 3 YJ2 OLIDINE-2-CARBOXAMIDE FORMUL YJ2 C25 H25 Br1 Cl1 N3 O4 S1 RESIDUE YJ8 60 CONECT C1 4 N2 C5 C6 H1 CONECT N2 3 C1 C3 C21 CONECT C3 4 N2 C4 H3 H3A CONECT C4 4 C3 C5 S8 H4 CONECT C5 4 C1 C4 H5 H5A CONECT C6 3 C1 O7 N16 CONECT O7 1 C6 CONECT S8 4 C4 C9 O33 O34 CONECT C9 3 S8 C10 C14 CONECT C10 3 C9 C11 CL CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT CL 1 C10 CONECT N16 3 C6 C17 HN16 CONECT C17 4 N16 C18 C19 C20 CONECT C18 3 C17 N35 H18 CONECT C19 4 C17 C20 H19 H19A CONECT C20 4 C17 C19 H20 H20A CONECT C21 3 N2 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 C31 C32 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 I30 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT I30 1 C27 CONECT C31 4 C23 C32 H31 H31A CONECT C32 4 C23 C31 H32 H32A CONECT O33 1 S8 CONECT O34 1 S8 CONECT N35 2 C18 H35 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN16 1 N16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H35 1 N35 CONECT H18 1 C18 END HET YJ8 60 HETNAM YJ8 (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cy HETNAM 2 YJ8 clopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrr HETNAM 3 YJ8 olidine-2-carboxamide FORMUL YJ8 C25 H25 Cl1 I1 N3 O4 S1 RESIDUE YJ9 63 CONECT C1 4 C2 N10 C13 H1 CONECT C2 3 C1 N3 O6 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 C7 C8 CONECT C5 3 C4 N9 H5 CONECT O6 1 C2 CONECT C7 4 C4 C8 H7 H7A CONECT C8 4 C4 C7 H8 H8A CONECT N9 2 C5 H9 CONECT N10 3 C1 C11 C24 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C13 S14 H12 CONECT C13 4 C1 C12 H13 H13A CONECT S14 4 C12 C15 O22 O23 CONECT C15 3 S14 C16 C20 CONECT C16 3 C15 C17 CL CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT CL 1 C16 CONECT O22 1 S14 CONECT O23 1 S14 CONECT C24 3 N10 O25 C27 CONECT O25 1 C24 CONECT C26 4 C27 C28 H26 H26A CONECT C27 4 C24 C26 C28 C33 CONECT C28 4 C26 C27 H28 H28A CONECT C29 3 C30 C34 H29 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C27 C32 C34 CONECT C34 3 C29 C33 H34 CONECT C35 4 C30 F36 F37 F38 CONECT F36 1 C35 CONECT F37 1 C35 CONECT F38 1 C35 CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H5 1 C5 CONECT H9 1 N9 END HET YJ9 63 HETNAM YJ9 (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cy HETNAM 2 YJ9 clopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl] HETNAM 3 YJ9 carbonyl-pyrrolidine-2-carboxamide FORMUL YJ9 C26 H25 Cl1 F3 N3 O4 S1 RESIDUE YJA 67 CONECT CAK 3 CBC CBD HAK CONECT CBC 3 CAK FAD CAG CONECT FAD 1 CBC CONECT CAG 3 CBC CAE HAG CONECT CAE 3 CAG CAH HAE CONECT CAH 3 CAE CBD HAH CONECT CBD 3 CAK CAH NAX CONECT NAX 3 CBD CBB HAX CONECT CBB 3 NAX OAB CAT CONECT OAB 1 CBB CONECT CAT 4 CBB CBE HAT1 HAT2 CONECT CBE 3 CAT CAL NAZ CONECT CAL 3 CBE CBG HAL CONECT NAZ 2 CBE NAW CONECT NAW 3 NAZ CBG HAW CONECT CBG 3 CAL NAW NAY CONECT NAY 3 CBG C6 HAY CONECT C6 3 NAY N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 CAM C5 CONECT CAM 3 C4 CBF HAM CONECT C5 3 C6 C4 CAJ CONECT CAJ 3 C5 CAI HAJ CONECT CAI 3 CAJ CBF HAI CONECT CBF 3 CAM CAI OBA CONECT OBA 2 CBF CAQ CONECT CAQ 4 OBA CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAS HAP1 HAP2 CONECT CAS 4 CAP NBK HAS1 HAS2 CONECT NBK 3 CAS CAO CAR CONECT CAO 4 NBK CAA HAO1 HAO2 CONECT CAA 4 CAO HAA1 HAA2 HAA3 CONECT CAR 4 NBK CAN HAR1 HAR2 CONECT CAN 4 CAR OAC HAN1 HAN2 CONECT OAC 2 CAN HAC CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAX 1 NAX CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAL 1 CAL CONECT HAW 1 NAW CONECT HAY 1 NAY CONECT H2 1 C2 CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAC 1 OAC END HET YJA 67 HETNAM YJA 2-[5-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazo HETNAM 2 YJA lin-4-yl]amino]-1H-pyrazol-3-yl]-N-(3-fluorophenyl)etha HETNAM 3 YJA namide FORMUL YJA C26 H30 F1 N7 O3 RESIDUE YJC 60 CONECT S1 4 C4 C7 O18 O19 CONECT N2 3 C5 C6 C8 CONECT CL2 1 C23 CONECT C3 4 C5 C11 C12 C17 CONECT CL3 1 C27 CONECT C4 4 S1 C8 C9 H4 CONECT C5 3 N2 C3 O22 CONECT C6 4 N2 C9 C10 H6 CONECT C7 3 S1 C23 C29 CONECT C8 4 N2 C4 H8 H8A CONECT C9 4 C4 C6 H9 H9A CONECT C10 3 C6 N14 O24 CONECT C11 4 C3 C12 H11 H11A CONECT C12 4 C3 C11 H12 H12A CONECT C13 4 N14 C15 C20 C21 CONECT N14 3 C10 C13 HN14 CONECT C15 3 C13 N16 H15 CONECT N16 2 C15 HN16 CONECT C17 3 C3 C25 C26 CONECT O18 1 S1 CONECT O19 1 S1 CONECT C20 4 C13 C21 H20 H20A CONECT C21 4 C13 C20 H21 H21A CONECT O22 1 C5 CONECT C23 3 CL2 C7 C33 CONECT O24 1 C10 CONECT C25 3 C17 C30 H25 CONECT C26 3 C17 C31 H26 CONECT C27 3 CL3 C30 C31 CONECT C29 3 C7 C34 H29 CONECT C30 3 C25 C27 H30 CONECT C31 3 C26 C27 H31 CONECT C33 3 C23 C35 H33 CONECT C34 3 C29 C35 H34 CONECT C35 3 C33 C34 H35 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT HN16 1 N16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET YJC 60 HETNAM YJC (4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2- HETNAM 2 YJC chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropy HETNAM 3 YJC l}-L-prolinamide FORMUL YJC C25 H25 Cl2 N3 O4 S1 RESIDUE YJD 36 CONECT CA 3 CB CF O4 CONECT CB 3 CA CC HB CONECT CC 3 CB CD HC CONECT CD 3 CC CE N13 CONECT CE 3 CD CF HE CONECT CF 3 CA CE HF CONECT N1 2 C6 C2 CONECT C6 3 N1 O2 N13 CONECT O2 2 C6 C20 CONECT O4 2 CA H4 CONECT C2 3 N1 C3 C10 CONECT C3 3 C2 C7 H3 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C20 4 O2 C11 C13 H20 CONECT C9 3 C8 C10 H9 CONECT C10 3 C2 C9 N13 CONECT C11 4 C20 H111 H112 H113 CONECT N13 3 CD C6 C10 CONECT C13 4 C20 H131 H132 H133 CONECT HB 1 CB CONECT HF 1 CF CONECT H4 1 O4 CONECT HC 1 CC CONECT HE 1 CE CONECT H20 1 C20 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET YJD 36 HETNAM YJD 4-(2-PROPAN-2-YLOXYBENZIMIDAZOL-1-YL)PHENOL FORMUL YJD C16 H16 N2 O2 RESIDUE YJW 33 CONECT N2 2 C3 O11 CONECT C3 3 N2 C4 C6 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C8 O11 CONECT C6 3 C3 C21 C25 CONECT C7 3 C4 C12 C16 CONECT C8 4 C5 H81C H82C H83C CONECT C12 3 C7 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C7 C15 H16 CONECT C21 3 C6 C22 O30 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 O29 CONECT C24 3 C23 C25 H24 CONECT C25 3 C6 C24 H25 CONECT O29 2 C23 H29 CONECT O11 2 N2 C5 CONECT O30 2 C21 H30 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H30 1 O30 CONECT H24 1 C24 CONECT H29 1 O29 END HET YJW 33 HETNAM YJW 4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL FORMUL YJW C16 H13 N1 O3 RESIDUE YJX 37 CONECT C15 3 C19 C8 H15 CONECT C19 3 C15 C14 H19 CONECT C8 3 C15 C3 H8 CONECT C14 3 C19 C7 H14 CONECT C20 3 C22 C17 H20 CONECT C22 3 C20 N23 H22 CONECT C21 3 C18 N23 H21 CONECT C3 3 C8 C7 C1 CONECT C7 3 C14 C3 C9 CONECT C17 3 C20 C18 N11 CONECT C18 3 C21 C17 N12 CONECT C5 3 C2 N11 N12 CONECT C1 3 C3 C2 N4 CONECT C9 3 C7 N4 O16 CONECT C2 3 C5 C1 C6 CONECT C6 4 C2 C13 H61C H62C CONECT C13 4 C6 C10 H131 H132 CONECT C10 4 C13 N4 H101 H102 CONECT N23 2 C22 C21 CONECT N11 2 C17 C5 CONECT N12 3 C18 C5 H12 CONECT N4 3 C1 C9 C10 CONECT O16 1 C9 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H12 1 N12 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 END HET YJX 37 HETNAM YJX 1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1 HETNAM 2 YJX -a]isoindol-6(2H)-one FORMUL YJX C18 H14 N4 O1 RESIDUE YK9 34 CONECT C15 3 C19 C8 H15 CONECT C19 3 C15 C14 H19 CONECT C8 3 C15 C3 H8 CONECT C14 3 C19 C7 H14 CONECT C20 3 C22 C17 H20 CONECT C22 3 C20 N23 H22 CONECT C21 3 C18 N23 H21 CONECT C3 3 C8 C7 C1 CONECT C7 3 C14 C3 C9 CONECT C17 3 C20 C18 N11 CONECT C18 3 C21 C17 N12 CONECT C5 3 C2 N11 N12 CONECT C1 3 C3 C2 C30 CONECT C9 3 C7 C30 O16 CONECT C2 3 C5 C1 C6 CONECT C6 3 C2 C13 H6 CONECT C13 3 C6 C10 H13 CONECT C10 3 C13 C30 H10 CONECT N23 2 C22 C21 CONECT N11 3 C17 C5 H11 CONECT C30 3 C1 C9 C10 CONECT N12 2 C18 C5 CONECT O16 1 C9 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H11 1 N11 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H10 1 C10 END HET YK9 34 HETNAM YK9 4-(1H-IMIDAZO[4,5-C]PYRIDIN-2-YL)FLUOREN-9-ONE FORMUL YK9 C19 H11 N3 O1 RESIDUE YKB 49 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 C9 N23 H7 CONECT C8 3 C5 C9 C13 CONECT C9 3 C7 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 N15 N16 CONECT N15 2 C14 C18 CONECT N16 3 C14 C17 H16 CONECT C17 3 N16 C18 C22 CONECT C18 3 N15 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H22 CONECT N23 3 C7 C24 H23 CONECT C24 3 N23 C25 O26 CONECT C25 4 C24 C27 H251 H252 CONECT O26 1 C24 CONECT C27 4 C25 C28 H271 H272 CONECT C28 3 C27 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 H301 H302 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H23 1 N23 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 N16 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 N30 CONECT H302 1 N30 END HET YKB 49 HETNAM YKB N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-S HETNAM 2 YKB UCCINAMIDE FORMUL YKB C23 H19 N5 O2 RESIDUE YKC 48 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 C9 N23 H7 CONECT C8 3 C5 C9 C13 CONECT C9 3 C7 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 N15 N16 CONECT N15 2 C14 C18 CONECT N16 3 C14 C17 H16 CONECT C17 3 N16 C18 C22 CONECT C18 3 N15 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H22 CONECT N23 3 C7 C24 H23 CONECT C24 3 N23 C25 O26 CONECT C25 3 C24 C27 C40 CONECT O26 1 C24 CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 N30 H28 CONECT C40 3 C25 C60 H40 CONECT N30 2 C28 C60 CONECT C60 3 C40 N30 H60 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H23 1 N23 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 N16 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H27 1 C27 CONECT H40 1 C40 CONECT H28 1 C28 CONECT H60 1 C60 END HET YKC 48 HETNAM YKC N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL-IS HETNAM 2 YKC ONICOTINAMIDE FORMUL YKC C25 H17 N5 O1 RESIDUE YKE 54 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C3 C5 C7 CONECT C7 3 C6 C9 N23 CONECT C8 3 C5 C9 C13 CONECT C9 3 C7 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C8 C12 C14 H13 CONECT C14 3 C13 N15 N16 CONECT N15 2 C14 C18 CONECT N16 3 C14 C17 H16 CONECT C17 3 N16 C18 C22 CONECT C18 3 N15 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H22 CONECT N23 3 C7 C24 H23 CONECT C24 3 N23 C25 O26 CONECT C25 3 C24 C27 C30 CONECT O26 1 C24 CONECT C27 3 C25 C29 H27 CONECT C28 3 C29 C31 H28 CONECT C29 3 C27 C28 H29 CONECT C30 3 C25 C31 C35 CONECT C31 3 C28 C30 N32 CONECT N32 2 C31 C33 CONECT C33 3 N32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H23 1 N23 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 N16 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H35 1 C35 CONECT H33 1 C33 CONECT H34 1 C34 END HET YKE 54 HETNAM YKE N-[(4R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-4H-fluoren-9- HETNAM 2 YKE yl]quinoline-5-carboxamide FORMUL YKE C29 H19 N5 O1 RESIDUE YKI 52 CONECT C1 3 N1 C3 H1 CONECT N1 2 C1 C2 CONECT C2 3 N1 C6 H2 CONECT N2 3 C4 C6 HN2 CONECT C3 3 C1 C5 H3 CONECT N3 2 C4 C5 CONECT C4 3 N2 N3 C7 CONECT N4 3 C11 C16 HN4 CONECT C5 3 C3 N3 C6 CONECT N5 2 C15 C26 CONECT C6 3 C2 N2 C5 CONECT N6 3 C26 C27 HN6 CONECT C7 3 C4 C10 C18 CONECT C8 3 C9 C17 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C7 C9 H10 CONECT C11 3 N4 C12 O13 CONECT C12 3 C11 C14 C25 CONECT O13 1 C11 CONECT C14 3 C12 C15 H14 CONECT C15 3 N5 C14 H15 CONECT C16 4 N4 C17 C19 H16 CONECT C17 3 C8 C16 C18 CONECT C18 3 C7 C17 C20 CONECT C19 3 C16 C20 C24 CONECT C20 3 C18 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 3 C12 C26 C28 CONECT C26 3 N5 N6 C25 CONECT C27 3 N6 C28 H27 CONECT C28 3 C25 C27 H28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN2 1 N2 CONECT HN6 1 N6 END HET YKI 52 HETNAM YKI 1-H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID [4-(3H-IMI HETNAM 2 YKI DAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-AMIDE FORMUL YKI C27 H18 N6 O1 RESIDUE YKJ 50 CONECT C1 3 N1 C3 H1 CONECT N1 2 C1 C2 CONECT C2 3 N1 C6 H2 CONECT N2 3 C4 C6 HA CONECT C3 3 C1 C5 H3 CONECT N3 2 C4 C5 CONECT C4 3 N2 N3 C7 CONECT N4 3 C11 C16 H4 CONECT C5 3 C3 N3 C6 CONECT N5 2 C15 C26 CONECT C6 3 C2 N2 C5 CONECT N6 3 C26 H61N H62N CONECT C7 3 C4 C10 C18 CONECT C8 3 C9 C17 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C7 C9 H10 CONECT C11 3 N4 C12 O13 CONECT C12 3 C11 C14 C25 CONECT O13 1 C11 CONECT C14 3 C12 C15 H14 CONECT C15 3 N5 C14 H15 CONECT C16 4 N4 C17 C19 H16 CONECT C17 3 C8 C16 C18 CONECT C18 3 C7 C17 C20 CONECT C19 3 C16 C20 C24 CONECT C20 3 C18 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 3 C12 C26 H25 CONECT C26 3 N5 N6 C25 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HA 1 N2 CONECT H4 1 N4 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET YKJ 50 HETNAM YKJ 2-AMINO-N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)--9H-FLUORE HETNAM 2 YKJ N-9-YL]-ISONICOTINAMIDE FORMUL YKJ C25 H18 N6 O1 RESIDUE YKN 29 CONECT F10 1 C9 CONECT C9 4 F10 F11 S12 C8 CONECT F11 1 C9 CONECT S12 2 C9 C13 CONECT C13 3 S12 N15 N20 CONECT N15 2 C13 C16 CONECT C16 3 N15 C17 C18 CONECT C17 4 C16 H171 H172 H173 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 2 C13 C19 CONECT C8 3 C9 N7 O14 CONECT N7 2 C8 C6 CONECT C6 3 N7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 O14 CONECT O14 2 C8 C1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET YKN 29 HETNAM YKN 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOX HETNAM 2 YKN AZOLE FORMUL YKN C13 H9 F2 N3 O1 S1 RESIDUE YKR 38 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 H7 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CAU CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAL 3 CAM CAN HAL CONECT CAM 3 CAL CAO HAM CONECT CAN 3 CAL CAP HAN CONECT CAO 3 CAM CAU CBC CONECT CAP 3 CAN CBC HAP CONECT CAU 4 O4 CAO HAU HAUA CONECT CBC 3 CAO CAP HBC CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBC 1 CBC CONECT H7 1 O1 END HET YKR 38 HETNAM YKR 2-amino-4-O-benzyl-2-deoxy-alpha-D-glucopyranose FORMUL YKR C13 H19 N1 O5 RESIDUE YL2 45 CONECT OAU 2 PAS H1 CONECT PAS 4 OAU OAV OAW CAR CONECT OAV 2 PAS H2 CONECT OAW 1 PAS CONECT CAR 4 PAS PAT NAJ H3 CONECT PAT 4 CAR OAX OAZ OAY CONECT OAX 2 PAT H4 CONECT OAZ 2 PAT H5 CONECT OAY 1 PAT CONECT NAJ 3 CAR C4 H6 CONECT C4 3 NAJ N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H7 CONECT N1 2 C2 C6 CONECT C6 3 N1 SAE C5 CONECT SAE 2 C6 CAD CONECT C5 3 C4 C6 CAC CONECT CAC 3 C5 CAD H8 CONECT CAD 3 SAE CAC CAK CONECT CAK 3 CAD CAP CAL CONECT CAP 3 CAK CAO H9 CONECT CAO 3 CAP CAN H10 CONECT CAL 3 CAK CAM H11 CONECT CAM 3 CAL CAN H12 CONECT CAN 3 CAO CAM CAQ CONECT CAQ 4 CAN CBA CBB H13 CONECT CBA 4 CAQ CBB H14 H15 CONECT CBB 4 CAQ CBA H16 H17 CONECT H1 1 OAU CONECT H2 1 OAV CONECT H3 1 CAR CONECT H4 1 OAX CONECT H5 1 OAZ CONECT H6 1 NAJ CONECT H7 1 C2 CONECT H8 1 CAC CONECT H9 1 CAP CONECT H10 1 CAO CONECT H11 1 CAL CONECT H12 1 CAM CONECT H13 1 CAQ CONECT H14 1 CBA CONECT H15 1 CBA CONECT H16 1 CBB CONECT H17 1 CBB END HET YL2 45 HETNAM YL2 ({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]a HETNAM 2 YL2 mino}methanediyl)bis(phosphonic acid) FORMUL YL2 C16 H17 N3 O6 P2 S1 RESIDUE YL3 36 CONECT OAT 2 PAS H1 CONECT PAS 4 OAT OAU OAV CAR CONECT OAU 2 PAS H2 CONECT OAV 1 PAS CONECT CAR 4 PAS NAJ H3 H4 CONECT NAJ 3 CAR C4 H5 CONECT C4 3 NAJ N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H6 CONECT N1 2 C2 C6 CONECT C6 3 N1 SAE C5 CONECT SAE 2 C6 CAD CONECT C5 3 C4 C6 CAC CONECT CAC 3 C5 CAD H7 CONECT CAD 3 SAE CAC CAK CONECT CAK 3 CAD CAL CAP CONECT CAL 3 CAK CAM H8 CONECT CAM 3 CAL CAN H9 CONECT CAN 3 CAM CAQ CAO CONECT CAQ 4 CAN H10 H11 H12 CONECT CAO 3 CAN CAP H13 CONECT CAP 3 CAK CAO H14 CONECT H1 1 OAT CONECT H2 1 OAU CONECT H3 1 CAR CONECT H4 1 CAR CONECT H5 1 NAJ CONECT H6 1 C2 CONECT H7 1 CAC CONECT H8 1 CAL CONECT H9 1 CAM CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAQ CONECT H13 1 CAO CONECT H14 1 CAP END HET YL3 36 HETNAM YL3 ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino} HETNAM 2 YL3 methyl)phosphonic acid FORMUL YL3 C14 H14 N3 O3 P1 S1 RESIDUE YLA 66 CONECT C 3 O CA OAY CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT O1 2 C3 CBA CONECT C2 3 N1 N3 H2 CONECT C3 4 O1 C7 H3 H3A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT C7 2 C3 C9 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT C9 2 C7 H9 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CAN HB HBA CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PBN CONECT OAD 1 CBA CONECT OAF 1 PBN CONECT OAI 2 PBN HAI CONECT CAM 4 CAN CAO HAM HAMA CONECT CAN 4 CB CAM HAN HANA CONECT CAO 4 CAM NAW HAO HAOA CONECT NAW 3 CAO CBA HNAW CONECT OAY 2 C PBN CONECT CBA 3 O1 OAD NAW CONECT PBN 4 O5' OAF OAI OAY CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAW 1 NAW CONECT HAI 1 OAI END HET YLA 66 HETNAM YLA (S)-2-amino-6-(((prop-2-yn-1-yloxy)carbonyl)amino)hexa HETNAM 2 YLA noic (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihy HETNAM 3 YLA droxytetrahydrofuran-2-yl)methyl phosphoric)anhydride FORMUL YLA C20 H28 N7 O10 P1 RESIDUE YLB 69 CONECT C 3 O CA OAY CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT C3 4 CBF H3 H3A H3B CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CAN HB HBA CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PBN CONECT OAD 1 CBA CONECT OAF 1 PBN CONECT OAI 2 PBN HAI CONECT CAM 4 CAN CAO HAM HAMA CONECT CAN 4 CB CAM HAN HANA CONECT CAO 4 CAM NAW HAO HAOA CONECT NAW 3 CAO CBA HNAW CONECT OAY 2 C PBN CONECT CBA 3 OAD NAW CBK CONECT CBF 4 C3 CBK HBF HBFA CONECT CBK 4 CBA CBF HBK HBKA CONECT PBN 4 O5' OAF OAI OAY CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAW 1 NAW CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HAI 1 OAI END HET YLB 69 HETNAM YLB 5'-O-({[(2R)-2-amino-6-(butanoylamino)hexanoyl]oxy}phos HETNAM 2 YLB phinato)adenosine FORMUL YLB C20 H32 N7 O9 P1 RESIDUE YLC 67 CONECT C 3 O CA OAY CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT C3 4 CBF H3 H3A H3B CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CAN HB HBA CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PBN CONECT OAD 1 CBA CONECT OAF 1 PBN CONECT OAI 2 PBN HAI CONECT CAM 4 CAN CAO HAM HAMA CONECT CAN 4 CB CAM HAN HANA CONECT CAO 4 CAM NAW HAO HAOA CONECT NAW 3 CAO CBA HNAW CONECT OAY 2 C PBN CONECT CBA 3 OAD NAW CBK CONECT CBF 3 C3 CBK HBF CONECT CBK 3 CBA CBF HBK CONECT PBN 4 O5' OAF OAI OAY CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAW 1 NAW CONECT HBF 1 CBF CONECT HBK 1 CBK CONECT HAI 1 OAI END HET YLC 67 HETNAM YLC 5'-O-[({(2R)-2-amino-6-[(2E)-but-2-enoylamino]hexanoyl} HETNAM 2 YLC oxy)phosphinato]adenosine FORMUL YLC C20 H30 N7 O9 P1 RESIDUE YLL 27 CONECT O5 2 C7 H5 CONECT C7 4 O5 C5 C1 H7 CONECT C5 4 C7 C6 C4 HA CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HB CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HC CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HD CONECT C1 4 C7 C2 OXT H1 CONECT OXT 2 C1 HXT CONECT H5 1 O5 CONECT H7 1 C7 CONECT HA 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H4 1 C4 CONECT H6 1 O6 CONECT HB 1 O4 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H2 1 C2 CONECT HD 1 O2 CONECT HXT 1 OXT CONECT H1 1 C1 END HET YLL 27 HETNAM YLL (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3, HETNAM 2 YLL 4,5-PENTOL FORMUL YLL C7 H14 O6 RESIDUE YLO 53 CONECT C01 4 C02 H011 H012 H013 CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 O08 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 H07 CONECT O08 2 C05 C09 CONECT C09 4 O08 C10 H091 H092 CONECT C10 4 C09 N11 H101 H102 CONECT N11 3 C10 C12 C19 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 N18 CONECT N18 2 C17 C19 CONECT C19 3 N11 N18 S20 CONECT S20 2 C19 C21 CONECT C21 4 S20 C22 H211 H212 CONECT C22 4 C21 O23 H221 H222 CONECT O23 2 C22 C24 CONECT C24 3 O23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H03 1 C03 CONECT H07 1 C07 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET YLO 53 HETNAM YLO 1-[2-(4-METHYLPHENOXY)ETHYL]-2-(2-PHENOXYETHYLSULFANYL) HETNAM 2 YLO BENZIMIDAZOLE FORMUL YLO C24 H24 N2 O2 S1 RESIDUE YLP 66 CONECT C 3 O CA OAY CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT CA 4 C N CB HA CONECT CB 4 CA CAN HB HBA CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PBN CONECT OAD 1 CBA CONECT OAF 2 PBN HAF CONECT OAI 1 PBN CONECT CAM 4 CAN CAO HAM HAMA CONECT CAN 4 CB CAM HAN HANA CONECT CAO 4 CAM NAW HAO HAOA CONECT NAW 3 CAO CBA HNAW CONECT OAY 2 C PBN CONECT CBA 3 OAD NAW CBK CONECT CBF 4 CBK HBF HBFA HBFB CONECT CBK 4 CBA CBF HBK HBKA CONECT PBN 4 O5' OAF OAI OAY CONECT HN 1 N CONECT HNA 1 N CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAW 1 NAW CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBFB 1 CBF CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HAF 1 OAF END HET YLP 66 HETNAM YLP (S)-2-amino-6-propionamidohexanoic(((2R,3S,4R,5R)-5-(6- HETNAM 2 YLP amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl) HETNAM 3 YLP methyl phosphoric) anhydride FORMUL YLP C19 H30 N7 O9 P1 RESIDUE YLQ 45 CONECT C01 4 C02 H011 H012 H013 CONECT C02 3 C01 C03 C25 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 O06 C24 CONECT O06 2 C05 C07 CONECT C07 4 O06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 C10 C23 CONECT C10 3 N09 S11 N17 CONECT S11 2 C10 C12 CONECT C12 4 S11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 H16 CONECT N17 2 C10 C18 CONECT C18 3 N17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 N09 C18 C22 CONECT C24 3 C05 C25 H24 CONECT C25 3 C02 C24 H25 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H03 1 C03 CONECT H25 1 C25 CONECT H04 1 C04 CONECT H24 1 C24 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H16 1 O16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET YLQ 45 HETNAM YLQ 3-[1-[2-(4-METHYLPHENOXY)ETHYL]BENZIMIDAZOL-2-YL]SULFAN HETNAM 2 YLQ YLPROPANOIC ACID FORMUL YLQ C19 H20 N2 O3 S1 RESIDUE YLY 75 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 CBF HAA1 HAA2 HAA3 CONECT CBF 4 CAA CAP CBK HBF CONECT CAP 4 CBF CAJ HAP1 HAP2 CONECT CAJ 4 CAP NAS HAJ1 HAJ2 CONECT NAS 3 CAJ CBK HNAS CONECT CBK 4 CBF NAS CBA HBK CONECT CBA 3 CBK OAD NAW CONECT OAD 1 CBA CONECT NAW 3 CBA CAO HNAW CONECT CAO 4 NAW CAM HAO1 HAO2 CONECT CAM 4 CAO CAN HAM1 HAM2 CONECT CAN 4 CAM CB HAN1 HAN2 CONECT CB 4 CAN CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O OAY CONECT O 1 C CONECT OAY 2 C PBN CONECT PBN 4 OAY OAI OAF O5' CONECT OAI 1 PBN CONECT OAF 2 PBN HOAF CONECT O5' 2 PBN C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H2 CONECT N6 3 C6 HN61 HN62 CONECT H8 1 C8 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HBF 1 CBF CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HNAS 1 NAS CONECT HBK 1 CBK CONECT HNAW 1 NAW CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HOAF 1 OAF CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET YLY 75 HETNAM YLY (2R)-2-AMINO-6-({[(2S,3R)-3-METHYLPYRROLIDIN-2-YL]CARBO HETNAM 2 YLY NYL}AMINO)HEXANOYL [(2S,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9 HETNAM 3 YLY -YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HYDROGEN HETNAM 4 YLY (R)-PHOSPHATE FORMUL YLY C22 H35 N8 O9 P1 RESIDUE YM2 60 CONECT CAA 4 CAM HAA1 HAA2 HAA3 CONECT CAM 4 CAA OAV HAM1 HAM2 CONECT OAV 2 CAM NAT CONECT NAT 2 OAV CAD CONECT CAD 3 NAT CAY HAD1 CONECT CAY 3 CAD CAJ CAI CONECT CAJ 3 CAY CAL HAJ CONECT CAL 3 CAJ CAZ HAL CONECT CAI 3 CAY CAK HAI CONECT CAK 3 CAI CAZ HAK CONECT CAZ 3 CAL CAK OAW CONECT OAW 2 CAZ CAN CONECT CAN 4 OAW CAO HAN1 HAN2 CONECT CAO 4 CAN CBB HAO1 HAO2 CONECT CBB 4 CAO CAB CAP HBB CONECT CAB 4 CBB HAB1 HAB2 HAB3 CONECT CAP 4 CBB CAQ HAP1 HAP2 CONECT CAQ 4 CAP NBC HAQ1 HAQ2 CONECT NBC 3 CAQ CAX CAR CONECT CAX 3 NBC OAC NBD CONECT OAC 1 CAX CONECT CAR 4 NBC CAS HAR1 HAR2 CONECT CAS 4 CAR NBD HAS1 HAS2 CONECT NBD 3 CAX CAS CBA CONECT CBA 3 NBD CAG CAH CONECT CAG 3 CBA CAE HAG CONECT CAE 3 CAG NAU HAE CONECT NAU 2 CAE CAF CONECT CAF 3 NAU CAH HAF CONECT CAH 3 CBA CAF HAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAD1 1 CAD CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HBB 1 CBB CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAE 1 CAE CONECT HAF 1 CAF END HET YM2 60 HETNAM YM2 1-[(3S)-5-[4-[(E)-ETHOXYIMINOMETHYL]PHENOXY]-3-METHYL-P HETNAM 2 YM2 ENTYL]-3-PYRIDIN-4-YL-IMIDAZOLIDIN-2-ONE FORMUL YM2 C23 H30 N4 O3 RESIDUE YM3 41 CONECT CAC 4 CAB HAC1 HAC2 HAC3 CONECT CAB 4 CAC O03 HAB1 HAB2 CONECT CAQ 3 CAR O03 O05 CONECT CAR 3 CAQ CAG CAS CONECT CAG 3 CAR NAN HAG CONECT NAN 2 CAG CAU CONECT CAU 3 NAN NAO CAT CONECT NAO 3 CAU NAM HAO CONECT NAM 2 NAO CAH CONECT CAH 3 NAM CAT HAH CONECT CAT 3 CAU CAH CAS CONECT CAS 3 CAR CAT NAV CONECT NAV 3 CAS CAL CAK CONECT CAL 4 NAV CAW HAL1 HAL2 CONECT CAK 4 NAV CAJ HAK1 HAK2 CONECT CAJ 4 CAK OAP HAJ1 HAJ2 CONECT OAP 2 CAJ CAW CONECT CAW 4 CAL OAP CAI HAW CONECT CAI 4 CAW NAA HAI1 HAI2 CONECT NAA 3 CAI HAA1 HAA2 CONECT O03 2 CAB CAQ CONECT O05 1 CAQ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAG 1 CAG CONECT HAO 1 NAO CONECT HAH 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAW 1 CAW CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET YM3 41 HETNAM YM3 ETHYL 4-(2-(AMINOMETHYL)MORPHOLINO)-1H-PYRAZOLO[3,4-B]P HETNAM 2 YM3 YRIDINE-5-CARBOXYLATE FORMUL YM3 C14 H19 N5 O3 RESIDUE YM4 67 CONECT C01 4 C02 H011 H012 H013 CONECT C02 3 C01 C03 O36 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 N35 CONECT C05 4 C04 N06 H051 H052 CONECT N06 3 C05 C07 C34 CONECT C07 4 N06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 C10 C33 CONECT C10 3 N09 C11 C32 CONECT C11 3 C10 BR1 C13 CONECT BR1 1 C11 CONECT C13 3 C11 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 N16 C32 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 N31 CONECT C18 3 C17 C19 C30 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 C29 CONECT N22 3 C21 C23 C28 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H261 H262 H263 CONECT C27 4 N25 C28 H271 H272 CONECT C28 4 N22 C27 H281 H282 CONECT C29 3 C21 C30 H29 CONECT C30 3 C18 C29 H30 CONECT N31 3 C17 C32 H31 CONECT C32 3 C10 C15 N31 CONECT C33 4 N09 C34 H331 H332 CONECT C34 4 N06 C33 H341 H342 CONECT N35 2 C04 O36 CONECT O36 2 C02 N35 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H03 1 C03 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H13 1 C13 CONECT H31 1 N31 CONECT H19 1 C19 CONECT H30 1 C30 CONECT H20 1 C20 CONECT H29 1 C29 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 END HET YM4 67 HETNAM YM4 6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1 HETNAM 2 YM4 -YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4, HETNAM 3 YM4 5-B]PYRIDINE FORMUL YM4 C26 H31 Br1 N8 O1 RESIDUE YM5 46 CONECT N01 3 C02 H011 H012 CONECT C02 4 N01 C03 H021 H022 CONECT C03 4 C02 C04 O25 H03 CONECT C04 4 C03 N05 H041 H042 CONECT N05 3 C04 C06 C23 CONECT C06 3 N05 N07 C22 CONECT N07 2 C06 C08 CONECT C08 3 N07 N09 H08 CONECT N09 2 C08 C10 CONECT C10 3 N09 N11 C22 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 C14 C22 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C21 CONECT C19 4 C18 O20 H191 H192 CONECT O20 2 C19 H20 CONECT C21 3 C14 C18 H21 CONECT C22 3 C06 C10 C13 CONECT C23 4 N05 C24 H231 H232 CONECT C24 4 C23 O25 H241 H242 CONECT O25 2 C03 C24 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H03 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 O20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H11 1 N11 CONECT H08 1 C08 CONECT H12 1 C12 END HET YM5 46 HETNAM YM5 (3-{4-[(2S)-2-(AMINOMETHYL)MORPHOLIN-4-YL]-7H-PYRROLO[2 HETNAM 2 YM5 ,3-D]PYRIMIDIN-5-YL}PHENYL)METHANOL FORMUL YM5 C18 H21 N5 O2 RESIDUE YM6 37 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAM CONECT C5 3 C4 C6 CAQ CONECT C6 3 N1 C5 NAU CONECT NAA 3 CAF HNAA HNAB CONECT CAB 3 CAD NAJ HAB CONECT CAD 3 CAB CAQ HAD CONECT CAE 3 NAJ CAP HAE CONECT CAF 4 NAA CAT HAF HAFA CONECT CAG 4 CAH OAN HAG HAGA CONECT CAH 4 CAG NAU HAH HAHA CONECT CAI 4 CAT NAU HAI HAIA CONECT NAJ 2 CAB CAE CONECT NAM 3 C4 CAP HNAM CONECT OAN 2 CAG CAT CONECT CAP 3 CAE NAM CAQ CONECT CAQ 3 C5 CAD CAP CONECT CAT 4 CAF CAI OAN HAT CONECT NAU 3 C6 CAH CAI CONECT H2 1 C2 CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAT 1 CAT CONECT HNAM 1 NAM END HET YM6 37 HETNAM YM6 1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin- HETNAM 2 YM6 4-yl)morpholin-2-yl]methanamine FORMUL YM6 C14 H16 N6 O1 RESIDUE YM7 41 CONECT CAI 4 CAG CAW HAI1 HAI2 CONECT CAG 4 CAI NAP HAG1 HAG2 CONECT NAP 3 CAG CAH HAP CONECT CAH 4 NAP CAJ HAH1 HAH2 CONECT CAJ 4 CAH CAW HAJ1 HAJ2 CONECT CAW 4 CAI CAJ CAK HAW CONECT CAK 4 CAW NAQ HAK1 HAK2 CONECT NAQ 3 CAK C6 HAQ CONECT C6 3 NAQ C5 N1 CONECT C5 3 C6 C4 H5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAR CONECT NAR 3 C4 CAT HAR CONECT CAT 3 NAR CAE NAO CONECT CAE 3 CAT NAN HAE CONECT NAN 2 CAE CAS CONECT CAS 3 NAN CAB CAD CONECT CAB 2 CAS NAA CONECT NAA 1 CAB CONECT CAD 3 CAS NAO HAD CONECT NAO 2 CAT CAD CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAW 1 CAW CONECT HAP 1 NAP CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAQ 1 NAQ CONECT H5 1 C5 CONECT H2 1 C2 CONECT HAR 1 NAR CONECT HAE 1 CAE CONECT HAD 1 CAD END HET YM7 41 HETNAM YM7 5-({6-[(piperidin-4-ylmethyl)amino]pyrimidin-4-yl}amino HETNAM 2 YM7 )pyrazine-2-carbonitrile FORMUL YM7 C15 H18 N8 RESIDUE YM8 46 CONECT CAA 4 CAZ HAA HAAA HAAB CONECT CAB 4 NBA HAB HABA HABB CONECT CAC 4 NBA HAC HACA HACB CONECT NAD 1 CAF CONECT CL 1 CAS CONECT CAF 2 NAD CAT CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAS HAH CONECT CAI 3 CAG CAX HAI CONECT CAJ 3 NAN CAU HAJ CONECT CAK 3 NAO CAY HAK CONECT CAL 3 CAV CAX HAL CONECT CAM 4 CAZ NBA HAM HAMA CONECT NAN 2 CAJ CAT CONECT NAO 2 CAK CAV CONECT NAP 2 CAU CAW CONECT NAQ 3 CAU CAV HNAQ CONECT OAR 2 CAW CAZ CONECT CAS 3 CL CAH CAY CONECT CAT 3 CAF NAN CAW CONECT CAU 3 CAJ NAP NAQ CONECT CAV 3 CAL NAO NAQ CONECT CAW 3 NAP OAR CAT CONECT CAX 3 CAI CAL CAY CONECT CAY 3 CAK CAS CAX CONECT CAZ 4 CAA CAM OAR HAZ CONECT NBA 3 CAB CAC CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HNAQ 1 NAQ CONECT HAZ 1 CAZ END HET YM8 46 HETNAM YM8 (R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMI HETNAM 2 YM8 NO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE FORMUL YM8 C19 H19 Cl1 N6 O1 RESIDUE YMA 66 CONECT O8 1 C2 CONECT C2 3 O8 O7 C1 CONECT O7 2 C2 HO7 CONECT C1 4 C2 N1 H11 H12 CONECT N1 3 C1 C10 C3 CONECT C10 4 N1 C11 H101 H102 CONECT C11 4 C10 N3 H111 H112 CONECT N3 3 C11 C14 C12 CONECT C14 4 N3 C15 H141 H142 CONECT C15 3 C14 N5 O6 CONECT N5 3 C15 C16 HN5 CONECT C16 4 N5 C18 H161 H162 CONECT C18 4 C16 S2 H181 H182 CONECT S2 2 C18 HS2 CONECT O6 1 C15 CONECT C12 4 N3 C13 H121 H122 CONECT C13 3 C12 O4 O3 CONECT O4 2 C13 HO4 CONECT O3 1 C13 CONECT C3 4 N1 C4 H31 H32 CONECT C4 4 C3 N2 H41 H42 CONECT N2 3 C4 C5 C7 CONECT C5 4 N2 C6 H51 H52 CONECT C6 3 C5 O2 O1 CONECT O2 1 C6 CONECT O1 2 C6 HO1 CONECT C7 4 N2 C8 H71 H72 CONECT C8 3 C7 O5 N4 CONECT O5 1 C8 CONECT N4 3 C8 C9 HN4 CONECT C9 4 N4 C17 H91 H92 CONECT C17 4 C9 S1 H171 H172 CONECT S1 2 C17 HS1 CONECT HO7 1 O7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN5 1 N5 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HS2 1 S2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN4 1 N4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HS1 1 S1 END HET YMA 66 HETNAM YMA 7,10,13-TRI(CARBOXYMETHYL)-5,15-DIOXO-4,7,10,13,16-PENT HETNAM 2 YMA AAZA-1,19-DITHIANONADECANE FORMUL YMA C18 H33 N5 O8 S2 RESIDUE YML 40 CONECT C8 4 C7 C9 CAA H8 CONECT C4 4 C3 C5 CAC H4 CONECT C3 3 C4 C2 OC3 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 CAB H6 CONECT C2 4 C3 P1 H21 H22 CONECT C5 4 C4 C6 OC5 H5 CONECT C9 4 C8 OC9 H91 H92 CONECT P1 4 C2 O1P O2P HP1 CONECT O1P 2 P1 HO1P CONECT O2P 1 P1 CONECT OC3 1 C3 CONECT CAC 4 C4 HAC1 HAC2 HAC3 CONECT OC5 2 C5 HOC5 CONECT CAB 4 C6 HAB1 HAB2 HAB3 CONECT CAA 4 C8 HAA1 HAA2 HAA3 CONECT OC9 2 C9 HOC9 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H5 1 C5 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HP1 1 P1 CONECT HO1P 1 O1P CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HOC5 1 OC5 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HOC9 1 OC9 END HET YML 40 HETNAM YML [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL HETNAM 2 YML ]PHOSPHONIC ACID FORMUL YML C11 H23 O5 P1 RESIDUE YMP 59 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HOH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA O N3P CONECT O 1 C CONECT N3P 3 C P H3P CONECT P 4 N3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C1' C3' O2' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT O2' 2 C2' H1 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 H3 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT H3P 1 N3P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H1 1 O2' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 END HET YMP 59 HETSYN YMP TYROSYL-ADENYLATE ANALOGUE, TYR-AMP ANALOGUE HETNAM YMP O-(ADENOSINE-5'-O-YL)-N-(L-TYROSYL)PHOSPHORAMIDATE FORMUL YMP C19 H24 N7 O8 P1 RESIDUE YNC 121 CONECT C 3 N N1 C3 CONECT N 3 C HN HNA CONECT O 2 C6 HO CONECT P 4 O1 O2 O3 O4 CONECT S 2 C20 C21 CONECT C1 3 N1 N2 H1 CONECT N1 2 C C1 CONECT O1 2 P C7 CONECT P1 4 O5 O6 O7 O15 CONECT C2 3 N2 C3 N4 CONECT N2 2 C1 C2 CONECT O2 2 P HO2 CONECT P2 4 O7 O8 O9 O14 CONECT C3 3 C C2 N3 CONECT N3 2 C3 C4 CONECT O3 1 P CONECT C4 3 N3 N4 H4 CONECT N4 3 C2 C4 C5 CONECT O4 2 P HO4 CONECT C5 4 N4 C6 O16 H5 CONECT N5 3 C15 C16 HN5 CONECT O5 2 P1 C9 CONECT C6 4 O C5 C7 H6 CONECT N6 3 C18 C19 HN6 CONECT O6 1 P1 CONECT C7 4 O1 C6 C8 H7 CONECT O7 2 P1 P2 CONECT C8 4 C7 C9 O16 H8 CONECT O8 1 P2 CONECT C9 4 O5 C8 H9 H9A CONECT O9 2 P2 C10 CONECT C10 4 O9 C11 H10 H10A CONECT O10 1 C21 CONECT C11 4 C10 C12 C13 C14 CONECT O11 1 C18 CONECT C12 4 C11 H12 H12A H12B CONECT O12 1 C15 CONECT C13 4 C11 H13 H13A H13B CONECT O13 2 C14 HO13 CONECT C14 4 C11 O13 C15 H14 CONECT O14 2 P2 HO14 CONECT C15 3 N5 O12 C14 CONECT O15 2 P1 HO15 CONECT C16 4 N5 C17 H16 H16A CONECT O16 2 C5 C8 CONECT C17 4 C16 C18 H17 H17A CONECT C18 3 N6 O11 C17 CONECT C19 4 N6 C20 H19 H19A CONECT C20 4 S C19 H20 H20A CONECT C21 3 S O10 C22 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 2 C32 C34 CONECT C34 2 C33 H34 CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT H1 1 C1 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HO13 1 O13 CONECT H14 1 C14 CONECT HO14 1 O14 CONECT HO15 1 O15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H34 1 C34 END HET YNC 121 HETNAM YNC TETRADEC-13-YNOIC ACID - COA THIOESTER FORMUL YNC C35 H58 N7 O17 P3 S1 RESIDUE YNE 55 CONECT C4 4 C3 H41C H42C H43C CONECT C3 3 C4 N1 C5 CONECT N1 3 C3 C2 N CONECT C2 4 N1 H21C H22C H23C CONECT N 2 N1 C1 CONECT C5 3 C3 C1 C6 CONECT C1 3 N C5 C CONECT C 4 C1 HC1 HC2 HC3 CONECT C6 4 C5 C7 H61C H62C CONECT C7 3 C6 O N2 CONECT O 2 C7 C8 CONECT C8 3 O N3 C9 CONECT N3 2 C8 N2 CONECT N2 2 C7 N3 CONECT C9 3 C8 S C10 CONECT S 2 C9 C21 CONECT C21 3 S C20 C16 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C21 C17 C10 CONECT C10 3 C9 C16 O1 CONECT O1 2 C10 C11 CONECT C11 4 O1 C15 C12 H11 CONECT C15 4 C11 C14 H151 H152 CONECT C14 4 C15 N4 H141 H142 CONECT N4 3 C14 C13 H4 CONECT C13 4 N4 C12 H131 H132 CONECT C12 4 C11 C13 H121 H122 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H43C 1 C4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H4 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 END HET YNE 55 HETNAM YNE 2-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5- HETNAM 2 YNE trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole FORMUL YNE C22 H25 N5 O2 S1 RESIDUE YNM 27 CONECT N 3 CA CM H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1C HB2C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT OH 2 CZ HH CONECT CZ 3 CE1 CE2 OH CONECT CM 4 N HM1C HM2C HM3C CONECT H 1 N CONECT HA 1 CA CONECT HM1C 1 CM CONECT HM2C 1 CM CONECT HM3C 1 CM CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET YNM 27 HETNAM YNM N-METHYL-L-TYROSINE FORMUL YNM C10 H13 N1 O3 RESIDUE YO5 31 CONECT C2 4 C3 C1 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C1 4 C2 C7 O5 H1 CONECT C6 4 C5 O6 H61C H62C CONECT C7 4 C1 P H71C H72C CONECT O2 2 C2 HC CONECT O3 2 C3 HB CONECT O4 2 C4 HA CONECT O5 2 C5 C1 CONECT O6 2 C6 H6O CONECT P 4 C7 O2P O3P O1P CONECT O2P 2 P H2P CONECT O3P 2 P H3P CONECT O1P 1 P CONECT H3P 1 O3P CONECT H2P 1 O2P CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT HC 1 O2 CONECT H6O 1 O6 END HET YO5 31 HETNAM YO5 Beta-1 phosphonomethylene-D-glucopyranose FORMUL YO5 C7 H15 O8 P1 RESIDUE YOF 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ F CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT F 1 CE1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH 1 OH END HET YOF 24 HETNAM YOF 3-FLUOROTYROSINE FORMUL YOF C9 H10 F1 N1 O3 RESIDUE YOK 48 CONECT O1A 2 CGA H1A CONECT CGA 3 O1A O2A CBA CONECT O2A 1 CGA CONECT CBA 4 CGA CAA HBA1 HBA2 CONECT CAA 4 CBA CC5 HAA1 HAA2 CONECT CC5 3 CAA CC4 CC6 CONECT CC4 3 CC5 CC3 HC4 CONECT CC3 3 CC4 CC2 HC3 CONECT CC2 3 CC3 NB CC1 CONECT NB 3 CC2 FE CB CONECT FE 4 NB OB OA NA CONECT OB 2 FE CB2 CONECT CB2 3 OB CB1 CB3 CONECT CB1 3 CB2 CB6 CB CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB4 3 CB5 CB3 HB4 CONECT CB3 3 CB2 CB4 HB3 CONECT CB 3 NB CB1 HB CONECT OA 2 FE CA2 CONECT CA2 3 OA CA3 CA1 CONECT CA3 3 CA2 CA4 HA3 CONECT CA4 3 CA3 CA5 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA5 CA1 HA6 CONECT CA1 3 CA2 CA6 CA CONECT CA 3 CA1 NA HA CONECT NA 3 FE CA CC1 CONECT CC1 3 CC2 NA CC6 CONECT CC6 3 CC5 CC1 HC6 CONECT H1A 1 O1A CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HC4 1 CC4 CONECT HC3 1 CC3 CONECT HB6 1 CB6 CONECT HB5 1 CB5 CONECT HB4 1 CB4 CONECT HB3 1 CB3 CONECT HB 1 CB CONECT HA3 1 CA3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HA 1 CA CONECT HC6 1 CC6 END HET YOK 48 HETSYN YOK SALOPHEN-10-PROPIONATE IRON CHELATE HETNAM YOK [[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLID HETNAM 2 YOK YNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON FORMUL YOK C23 H18 Fe1 N2 O4 2+ RESIDUE YOL 42 CONECT O2A 2 CAA H2A CONECT CAA 3 O2A O1A CC5 CONECT O1A 1 CAA CONECT CC5 3 CAA CC6 CC4 CONECT CC6 3 CC5 CC1 HC6 CONECT CC1 3 CC6 CC2 NA CONECT CC2 3 CC1 CC3 NB CONECT CC3 3 CC2 CC4 HC3 CONECT CC4 3 CC5 CC3 HC4 CONECT NA 3 CC1 CA FE CONECT CA 3 NA CA1 HA CONECT CA1 3 CA CA6 CA2 CONECT CA6 3 CA1 CA5 HA6 CONECT CA5 3 CA6 CA4 HA5 CONECT CA4 3 CA5 CA3 HA4 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA1 CA3 OA CONECT OA 2 CA2 FE CONECT FE 4 NA OA OB NB CONECT OB 2 FE CB2 CONECT CB2 3 OB CB3 CB1 CONECT CB3 3 CB2 CB4 HB3 CONECT CB4 3 CB3 CB5 HB4 CONECT CB5 3 CB4 CB6 HB5 CONECT CB6 3 CB5 CB1 HB6 CONECT CB1 3 CB2 CB6 CB CONECT CB 3 CB1 NB HB CONECT NB 3 CC2 FE CB CONECT H2A 1 O2A CONECT HC6 1 CC6 CONECT HC3 1 CC3 CONECT HC4 1 CC4 CONECT HA 1 CA CONECT HA6 1 CA6 CONECT HA5 1 CA5 CONECT HA4 1 CA4 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HB4 1 CB4 CONECT HB5 1 CB5 CONECT HB6 1 CB6 CONECT HB 1 CB END HET YOL 42 HETSYN YOL SALOPHEN-10-CARBOXYLATE IRON CHELATE HETNAM YOL [[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)] HETNAM 2 YOL BIS[PHENOLATO]](2-)-N,N',O,O']-IRON FORMUL YOL C21 H14 Fe1 N2 O4 2+ RESIDUE YOM 39 CONECT CA4 3 CA5 CA3 HA4 CONECT CA5 3 CA4 CA6 HA5 CONECT CA6 3 CA5 CA1 HA6 CONECT CA1 3 CA6 CA CA2 CONECT CA 3 CA1 NA HA CONECT NA 3 CA CC1 FE CONECT CC1 3 NA CC6 CC2 CONECT CC6 3 CC1 CC5 HC6 CONECT CA3 3 CA4 CA2 HA3 CONECT CA2 3 CA1 CA3 OA CONECT OA 2 CA2 FE CONECT FE 4 NA OA NB OB CONECT NB 3 FE CC2 CB CONECT CC2 3 CC1 NB CC3 CONECT CC3 3 CC2 CC4 HC3 CONECT CC4 3 CC3 CC5 HC4 CONECT CC5 3 CC6 CC4 HC5 CONECT OB 2 FE CB2 CONECT CB2 3 OB CB1 CB3 CONECT CB1 3 CB2 CB CB6 CONECT CB 3 NB CB1 HB CONECT CB6 3 CB1 CB5 HB6 CONECT CB5 3 CB6 CB4 HB5 CONECT CB4 3 CB5 CB3 HB4 CONECT CB3 3 CB2 CB4 HB3 CONECT HA4 1 CA4 CONECT HA5 1 CA5 CONECT HA6 1 CA6 CONECT HA 1 CA CONECT HC6 1 CC6 CONECT HA3 1 CA3 CONECT HC3 1 CC3 CONECT HC4 1 CC4 CONECT HC5 1 CC5 CONECT HB 1 CB CONECT HB6 1 CB6 CONECT HB5 1 CB5 CONECT HB4 1 CB4 CONECT HB3 1 CB3 END HET YOM 39 HETSYN YOM SALOPHEN IRON CHELATE HETNAM YOM 2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLAT HETNAM 2 YOM O]](2-)-N,N',O,O']-IRON FORMUL YOM C20 H14 Fe1 N2 O2 2+ RESIDUE YPA 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 3 C3 C12 C14 CONECT C12 3 C11 N13 C17 CONECT N13 3 C4 C12 C22 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C22 4 N13 C23 H221 H222 CONECT C23 4 C22 O26 H231 H232 CONECT O26 2 C23 C29 CONECT C29 3 O26 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 C39 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C39 4 C32 C40 H391 H392 CONECT C40 4 C39 C43 O47 H40 CONECT C43 3 C40 O44 O45 CONECT O44 2 C43 H44 CONECT O45 1 C43 CONECT O47 2 C40 C49 CONECT C49 4 O47 C50 H491 H492 CONECT C50 4 C49 H501 H502 H503 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H40 1 C40 CONECT H44 1 O44 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 END HET YPA 55 HETNAM YPA (S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROP HETNAM 2 YPA IONIC ACID FORMUL YPA C25 H25 N1 O4 RESIDUE YPH 80 CONECT C38 4 C39 N35 H1 H2 CONECT C39 4 C38 C40 H3 H4 CONECT C40 4 C39 O43 C41 H5 CONECT O43 2 C40 H6 CONECT C41 4 C40 C42 H7 H8 CONECT C42 4 C41 N35 H9 H10 CONECT N35 3 C38 C42 C36 CONECT C36 4 N35 C37 H12 H13 CONECT C37 4 C36 O34 H14 H15 CONECT O34 2 C37 C9 CONECT C9 3 O34 C8 C10 CONECT C8 3 C9 C7 H16 CONECT C7 3 C8 C6 H17 CONECT C10 3 C9 C11 H18 CONECT C11 3 C10 C6 H19 CONECT C6 3 C7 C11 C2 CONECT C2 3 C6 O3 C1 CONECT O3 2 C2 C4 CONECT C1 3 C2 C5 H20 CONECT C5 3 C1 C4 C15 CONECT C4 3 O3 C5 N12 CONECT N12 2 C4 C13 CONECT C13 3 N12 N14 H21 CONECT N14 2 C13 C15 CONECT C15 3 C5 N14 N44 CONECT N44 3 C15 C16 H22 CONECT C16 4 N44 C17 H23 H24 CONECT C17 4 C16 C18 H25 H26 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H27 CONECT C20 3 C19 C21 H28 CONECT C23 3 C18 C22 H29 CONECT C22 3 C23 C21 H30 CONECT C21 3 C20 C22 N24 CONECT N24 3 C21 C25 H31 CONECT C25 3 N24 O33 N26 CONECT O33 1 C25 CONECT N26 3 C25 C27 H32 CONECT C27 3 N26 C28 C32 CONECT C28 3 C27 C29 H33 CONECT C29 3 C28 C30 H34 CONECT C30 3 C29 C31 H35 CONECT C31 3 C30 C32 H36 CONECT C32 3 C27 C31 H37 CONECT H1 1 C38 CONECT H2 1 C38 CONECT H3 1 C39 CONECT H4 1 C39 CONECT H5 1 C40 CONECT H6 1 O43 CONECT H7 1 C41 CONECT H8 1 C41 CONECT H9 1 C42 CONECT H10 1 C42 CONECT H12 1 C36 CONECT H13 1 C36 CONECT H14 1 C37 CONECT H15 1 C37 CONECT H16 1 C8 CONECT H17 1 C7 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C1 CONECT H21 1 C13 CONECT H22 1 N44 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C17 CONECT H26 1 C17 CONECT H27 1 C19 CONECT H28 1 C20 CONECT H29 1 C23 CONECT H30 1 C22 CONECT H31 1 N24 CONECT H32 1 N26 CONECT H33 1 C28 CONECT H34 1 C29 CONECT H35 1 C30 CONECT H36 1 C31 CONECT H37 1 C32 END HET YPH 80 HETNAM YPH 1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]pheny HETNAM 2 YPH l}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-pheny HETNAM 3 YPH lurea FORMUL YPH C34 H36 N6 O4 RESIDUE YPP 66 CONECT C 3 O CA OXT CONECT N 3 CA CAP HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA NAE SAI HB CONECT NAE 3 CB CAG HNAE CONECT CAG 4 NAE CAH CAJ HAG CONECT CAH 4 CAG SAI CAM CAN CONECT SAI 2 CB CAH CONECT CAJ 3 CAG OAK OAL CONECT OAK 1 CAJ CONECT OAL 2 CAJ HAL CONECT CAM 4 CAH HAM HAMA HAMB CONECT CAN 4 CAH HAN HANA HANB CONECT CAP 3 N OAQ CAR CONECT OAQ 1 CAP CONECT CAR 4 CAP CAS NAY HAR CONECT CAS 3 CAR CAT CAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAS CAW HAX CONECT NAY 3 CAR CAZ HNAY CONECT CAZ 3 NAY OBA NBB CONECT OBA 1 CAZ CONECT NBB 3 CAZ CBC CBH CONECT CBC 4 NBB CBD HBC HBCA CONECT CBD 4 CBC NBE HBD HBDA CONECT NBE 3 CBD CBF CBJ CONECT CBF 3 NBE OBG CBH CONECT OBG 1 CBF CONECT CBH 3 NBB CBF OBI CONECT OBI 1 CBH CONECT CBJ 4 NBE CBK HBJ HBJA CONECT CBK 4 CBJ HBK HBKA HBKB CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HNAE 1 NAE CONECT HAG 1 CAG CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAMB 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HNAY 1 NAY CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBKB 1 CBK CONECT HAL 1 OAL CONECT HXT 1 OXT END HET YPP 66 HETSYN YPP (2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopipe HETSYN 2 YPP razin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl] HETSYN 3 YPP -5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid HETNAM YPP Hydrolyzed piperacillin FORMUL YPP C23 H29 N5 O8 S1 RESIDUE YPR 47 CONECT C 3 CA O OXT CONECT CD 4 CG N H4 H5 CONECT CG 4 CD CB O20 H6 CONECT C28 3 C23 C32 C33 CONECT CA 4 C N CB H15 CONECT O 1 C CONECT N 3 CD CA H2 CONECT CB 4 CG CA H16 H17 CONECT O20 2 CG C23 CONECT C23 3 C28 O20 C29 CONECT C29 3 C23 C34 H26 CONECT C32 3 C28 N36 C37 CONECT C33 3 C28 C38 H28 CONECT C34 3 C29 N36 C39 CONECT N36 2 C32 C34 CONECT C37 3 C32 C43 H29 CONECT C38 3 C33 C43 H30 CONECT C39 3 C34 C44 C45 CONECT C43 3 C37 C38 O46 CONECT C44 3 C39 C47 H40 CONECT C45 3 C39 C48 H41 CONECT O46 2 C43 C49 CONECT C47 3 C44 C50 H42 CONECT C48 3 C45 C50 H43 CONECT C49 4 O46 H44 H45 H46 CONECT C50 3 C47 C48 H47 CONECT H4 1 CD CONECT H5 1 CD CONECT H6 1 CG CONECT H15 1 CA CONECT H16 1 CB CONECT H17 1 CB CONECT H26 1 C29 CONECT H28 1 C33 CONECT H29 1 C37 CONECT H30 1 C38 CONECT H40 1 C44 CONECT H41 1 C45 CONECT H42 1 C47 CONECT H43 1 C48 CONECT H44 1 C49 CONECT H45 1 C49 CONECT H46 1 C49 CONECT H47 1 C50 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET YPR 47 HETNAM YPR (4R)-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-proline FORMUL YPR C21 H20 N2 O4 RESIDUE YPT 9 CONECT PT2 4 I1 I2 N3 N1 CONECT I1 1 PT2 CONECT I2 1 PT2 CONECT N3 3 PT2 H1 H2 CONECT H1 1 N3 CONECT H2 1 N3 CONECT N1 3 PT2 H3 H4 CONECT H3 1 N1 CONECT H4 1 N1 END HET YPT 9 HETNAM YPT cis-diamino(diiodo)platinum FORMUL YPT H4 I2 N2 Pt1 RESIDUE YPW 49 CONECT C1 3 C2 N6 O8 CONECT C2 3 C1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 N6 C17 CONECT N6 2 C1 C5 CONECT N7 3 C2 HN7 HN7A CONECT O8 2 C1 C9 CONECT C9 4 O8 C10 C29 H9 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 C25 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 F16 CONECT C15 3 C10 C14 H15 CONECT F16 1 C14 CONECT C17 3 C5 C18 C22 CONECT C18 3 C17 N19 O23 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT O23 2 C18 C24 CONECT C24 4 O23 H24 H24A H24B CONECT C25 3 C11 N26 O27 CONECT N26 3 C25 C28 HN26 CONECT O27 1 C25 CONECT C28 4 N26 H28 H28A H28B CONECT C29 4 C9 H29 H29A H29B CONECT H4 1 C4 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HN26 1 N26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET YPW 49 HETNAM YPW 2-[(1R)-1-{[3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2- HETNAM 2 YPW yl]oxy}ethyl]-4-fluoro-N-methylbenzamide FORMUL YPW C20 H20 F1 N5 O3 RESIDUE YPZ 37 CONECT C5' 3 C4' C6' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C6' NX1 CONECT C6' 3 C5' C1' H6' CONECT OX1 1 CD1 CONECT NX1 3 C1' NX2 H1 CONECT NX2 2 NX1 CE2 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 OX1 CG CE1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 NX2 CD2 CZ CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H1 1 NX1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HH 1 OH CONECT HXT 1 OXT END HET YPZ 37 HETNAM YPZ 3-[(3Z)-4-hydroxy-6-oxo-3-(2-phenylhydrazinylidene)cycl HETNAM 2 YPZ ohexa-1,4-dien-1-yl]-L-alanine FORMUL YPZ C15 H15 N3 O4 RESIDUE YQY 41 CONECT F26 1 C9 CONECT C9 3 F26 C10 C8 CONECT C10 3 C9 F22 C11 CONECT F22 1 C10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 C8 CONECT C16 3 C13 O18 N17 CONECT O18 1 C16 CONECT N17 3 C16 C21 C19 CONECT C21 4 N17 C20 H211 H212 CONECT C20 4 C21 O23 C24 C19 CONECT O23 2 C20 H23 CONECT C24 4 C20 N25 H241 H242 CONECT N25 3 C24 H251 H252 CONECT C19 4 N17 C20 H191 H192 CONECT C8 3 C9 C13 N7 CONECT N7 3 C8 C5 H7 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 F15 C1 CONECT F15 1 C6 CONECT C1 3 C6 C2 H1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 I14 CONECT I14 1 C2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 O23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 N25 CONECT H252 1 N25 CONECT H7 1 N7 CONECT H4 1 C4 CONECT H1 1 C1 CONECT H3 1 C3 END HET YQY 41 HETNAM YQY [3-(AMINOMETHYL)-3-OXIDANYL-AZETIDIN-1-YL]-[3,4-BIS(FLU HETNAM 2 YQY ORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]M HETNAM 3 YQY ETHANONE FORMUL YQY C17 H15 F3 I1 N3 O2 RESIDUE YR1 50 CONECT OAA 1 CAU CONECT OAB 1 CAW CONECT OAC 1 CAX CONECT OAD 1 NBH CONECT OAE 2 CAU HOAE CONECT OAF 2 CAV HOAF CONECT OAG 2 CAZ HOAG CONECT OAH 1 NBH CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CAL HAJ CONECT CAK 3 CAI CAM HAK CONECT CAL 3 CAJ CBA HAL CONECT CAM 3 CAK CBA HAM CONECT CAN 3 CAQ CAZ HAN CONECT CAO 3 CAR CBB HAO CONECT CAP 3 CAS CBB HAP CONECT CAQ 3 CAN CBD HAQ CONECT CAR 3 CAO CBE HAR CONECT CAS 3 CAP CBE HAS CONECT CAT 3 CBC CBD HAT CONECT CAU 3 OAA OAE CBC CONECT CAV 3 OAF CAX CAY CONECT CAW 3 OAB CAY CBA CONECT CAX 3 OAC CAV NBG CONECT CAY 3 CAV CAW CBF CONECT CAZ 3 OAG CAN CBC CONECT CBA 3 CAL CAM CAW CONECT CBB 3 CAO CAP CBF CONECT CBC 3 CAT CAU CAZ CONECT CBD 3 CAQ CAT NBG CONECT CBE 3 CAR CAS NBH CONECT CBF 4 CAY CBB NBG HBF CONECT NBG 3 CAX CBD CBF CONECT NBH 3 OAD OAH CBE CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HBF 1 CBF END HET YR1 50 HETNAM YR1 2-hydroxy-5-[(5S)-3-hydroxy-5-(4-nitrophenyl)-2-oxo-4-( HETNAM 2 YR1 phenylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid FORMUL YR1 C24 H16 N2 O8 RESIDUE YR3 75 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O27 CONECT C3 3 C2 C4 C19 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 C8 C9 C10 CONECT C8 3 C7 C13 C17 CONECT C9 4 C7 C12 H9 H9A CONECT C10 4 C7 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C12 4 C9 H12 H12A H12B CONECT C13 3 C8 C14 H13 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 O20 C16 CONECT O33 2 C22 HO33 CONECT C22 4 O33 C23 C21 H22 CONECT C23 4 C22 C26 C25 C24 CONECT C26 4 C23 H26 H26A H26B CONECT C25 4 C23 H25 H25A H25B CONECT C24 4 C23 H24 H24A H24B CONECT C21 4 C22 O20 H21 H21A CONECT O20 2 C15 C21 CONECT C18 4 C14 H18 H18A H18B CONECT C16 3 C15 C17 H16 CONECT C17 3 C8 C16 H17 CONECT C19 4 C3 H19 H19A H19B CONECT O27 2 C2 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 O32 C30 H29 CONECT O32 2 C29 HO32 CONECT C30 4 C29 O31 H30 H30A CONECT O31 2 C30 HO31 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT HO33 1 O33 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT HO32 1 O32 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HO31 1 O31 END HET YR3 75 HETSYN YR3 (2S)-3-[4-(3-{4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-m HETSYN 2 YR3 ethylphenyl}pentan-3-yl)-2-methylphenoxy]propane-1,2-di HETSYN 3 YR3 ol HETNAM YR3 (2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbu HETNAM 2 YR3 tyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane HETNAM 3 YR3 -1,2-diol FORMUL YR3 C28 H42 O5 RESIDUE YR4 78 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O21 CONECT C4 3 C3 C5 C18 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 C14 C16 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 C13 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 C19 CONECT C12 3 C11 C13 O20 CONECT C13 3 C9 C12 H13 CONECT C14 4 C7 C15 H14 H14A CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C7 C17 H16 H16A CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C4 H18 H18A H18B CONECT C19 4 C11 H19 H19A H19B CONECT O20 2 C12 C22 CONECT O21 2 C3 C29 CONECT C22 4 O20 C23 H22 H22A CONECT C23 4 C22 C24 O25 H23 CONECT C24 4 C23 C26 C27 C28 CONECT O25 2 C23 HO25 CONECT C26 4 C24 H26 H26A H26B CONECT C27 4 C24 H27 H27A H27B CONECT C28 4 C24 H28 H28A H28B CONECT C29 4 O21 C30 C31 H29 CONECT C30 4 C29 C32 H30 H30A CONECT C31 4 C29 O33 H31 H31A CONECT C32 4 C30 O34 H32 H32A CONECT O33 2 C31 HO33 CONECT O34 2 C32 HO34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT HO25 1 O25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HO33 1 O33 CONECT HO34 1 O34 END HET YR4 78 HETNAM YR4 (2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy} HETNAM 2 YR4 -3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4 HETNAM 3 YR4 -diol FORMUL YR4 C29 H44 O5 RESIDUE YRG 32 CONECT CAK 3 CAI CAR HAK CONECT CAI 3 CAK CAP HAI CONECT CAP 3 CAI CLAC CAJ CONECT CLAC 1 CAP CONECT CAJ 3 CAP CAL HAJ CONECT CAL 3 CAJ CAR HAL CONECT CAR 3 CAK CAL OAN CONECT OAN 2 CAR CAS CONECT CAS 4 OAN CAO CAM HAS CONECT CAO 3 CAS OAB OAA CONECT OAB 2 CAO HOAB CONECT OAA 1 CAO CONECT CAM 4 CAS CAQ HAM HAMA CONECT CAQ 3 CAM CAG CAH CONECT CAG 3 CAQ CAE HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAQ CAF HAH CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAS 1 CAS CONECT HOAB 1 OAB CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH END HET YRG 32 HETNAM YRG (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid FORMUL YRG C15 H13 Cl1 O3 RESIDUE YRL 20 CONECT C01 3 C02 C03 C08 CONECT C02 3 C01 C04 H021 CONECT C03 3 C01 C05 H031 CONECT C04 3 C02 C06 H041 CONECT C05 3 C03 C06 H051 CONECT C06 3 C04 C05 O07 CONECT O07 2 C06 H071 CONECT C08 4 C01 C09 H082 H081 CONECT C09 4 C08 O10 H092 H091 CONECT O10 2 C09 H101 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H071 1 O07 CONECT H082 1 C08 CONECT H081 1 C08 CONECT H092 1 C09 CONECT H091 1 C09 CONECT H101 1 O10 END HET YRL 20 HETSYN YRL p-tyrosol HETNAM YRL 4-(2-hydroxyethyl)phenol FORMUL YRL C8 H10 O2 RESIDUE YRO 33 CONECT OAD 2 CAL H1 CONECT CAL 3 OAD OAG CAN CONECT OAG 1 CAL CONECT CAN 3 CAL NAJ CAM CONECT NAJ 3 CAN CAO H17 CONECT CAO 3 NAJ OAE NAK CONECT OAE 1 CAO CONECT NAK 3 CAO CAP H2 CONECT CAP 3 NAK OAF CAM CONECT OAF 1 CAP CONECT CAM 3 CAN CAP CAH CONECT CAH 4 CAM CAI H4 H5 CONECT CAI 4 CAH CAQ H6 H7 CONECT CAQ 4 CAI CAB CAC CAA CONECT CAB 4 CAQ H8 H9 H10 CONECT CAC 4 CAQ H11 H12 H13 CONECT CAA 4 CAQ H14 H15 H16 CONECT H1 1 OAD CONECT H2 1 NAK CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 NAJ END HET YRO 33 HETNAM YRO 5-(3,3-dimethylbutyl)-2,6-dioxo-1,2,3,6-tetrahydropyrim HETNAM 2 YRO idine-4-carboxylic acid FORMUL YRO C11 H16 N2 O4 RESIDUE YRR 24 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HO1 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' HC51 HC52 CONECT C4' 4 C5' N4' C3' HC4 CONECT N4' 3 C4' C1' HN4 CONECT C3' 4 C4' O3' C2' HC3 CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' HC21 HC22 CONECT C1' 4 N4' C2' HC11 HC12 CONECT HOP3 1 OP3 CONECT HC51 1 C5' CONECT HC52 1 C5' CONECT HC4 1 C4' CONECT HN4 1 N4' CONECT HC3 1 C3' CONECT HO3' 1 O3' CONECT HC21 1 C2' CONECT HC22 1 C2' CONECT HC11 1 C1' CONECT HC12 1 C1' CONECT HO1 1 OP2 END HET YRR 24 HETNAM YRR 3-HYDROXY-PYRROLIDIN-2-YLMETHYL-MONOPHOSPHATE GROUP FORMUL YRR C5 H12 N1 O5 P1 RESIDUE YRZ 37 CONECT N19 3 C6 C17 H1 CONECT C6 4 N19 C11 C7 H2 CONECT C11 4 C6 C10 H3 H4 CONECT C10 4 C11 C9 H5 H6 CONECT C9 4 C10 N8 H7 H8 CONECT N8 3 C9 C7 H9 CONECT C7 4 C6 N8 H11 H12 CONECT C17 3 N19 C1 N18 CONECT C1 3 C17 C5 C2 CONECT C5 4 C1 C4 H13 H10 CONECT C4 4 C5 N3 H14 H18 CONECT N3 3 C4 C2 H15 CONECT N18 2 C17 C13 CONECT C13 3 N18 C14 N12 CONECT C14 3 C13 C15 H16 CONECT C15 3 C14 N16 H17 CONECT N16 2 C15 N12 CONECT N12 3 C13 N16 C2 CONECT C2 3 C1 N3 N12 CONECT H1 1 N19 CONECT H2 1 C6 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 N8 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C5 CONECT H14 1 C4 CONECT H15 1 N3 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H10 1 C5 CONECT H18 1 C4 END HET YRZ 37 HETNAM YRZ N-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]p HETNAM 2 YRZ yrrolo[3,2-e]pyrimidin-5-amine FORMUL YRZ C13 H18 N6 RESIDUE YS2 65 CONECT O3 2 C24 H1 CONECT C24 4 O3 C23 H2 H3 CONECT C23 4 C24 C22 H4 H5 CONECT C22 4 C23 C20 H6 H7 CONECT C20 4 C22 C21 C17 H8 CONECT C21 4 C20 H9 H10 H11 CONECT C17 4 C20 C13 C16 H12 CONECT C13 4 C17 C18 C12 C14 CONECT C18 4 C13 H13 H14 H15 CONECT C12 4 C13 C11 H16 H17 CONECT C11 4 C12 C9 H18 H19 CONECT C9 4 C11 C8 H20 H21 CONECT C16 4 C17 C15 H22 H23 CONECT C15 4 C16 C14 H24 H25 CONECT C14 4 C13 C15 C8 H26 CONECT C8 3 C9 C14 C7 CONECT C7 3 C8 C6 H27 CONECT C6 3 C7 C5 H28 CONECT C5 3 C6 C4 C10 CONECT C4 4 C5 C3 H29 H30 CONECT C10 4 C5 C1 H31 H32 CONECT C1 4 C10 O1 C2 H33 CONECT O1 2 C1 H34 CONECT C2 3 C1 C28 C3 CONECT C28 3 C2 H35 H36 CONECT C3 4 C4 C2 O2 H37 CONECT O2 2 C3 H38 CONECT H1 1 O3 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C23 CONECT H5 1 C23 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C14 CONECT H27 1 C7 CONECT H28 1 C6 CONECT H29 1 C4 CONECT H30 1 C4 CONECT H31 1 C10 CONECT H32 1 C10 CONECT H33 1 C1 CONECT H34 1 O1 CONECT H35 1 C28 CONECT H36 1 C28 CONECT H37 1 C3 CONECT H38 1 O2 END HET YS2 65 HETNAM YS2 (1R,3R,7E,17beta)-17-[(2R)-5-hydroxypentan-2-yl]-2-meth HETNAM 2 YS2 ylidene-9,10-secoestra-5,7-diene-1,3-diol FORMUL YS2 C24 H38 O3 RESIDUE YS3 71 CONECT OAH 2 CBA H1 CONECT CBA 4 OAH CAC CAD CAP CONECT CAC 4 CBA H2 H3 H4 CONECT CAD 4 CBA H5 H6 H7 CONECT CAP 4 CBA CAM H8 H9 CONECT CAM 4 CAP CAW H10 H11 CONECT CAW 4 CAM CAB CAZ H12 CONECT CAB 4 CAW H13 H14 H15 CONECT CAZ 4 CAW CAN CBC H16 CONECT CAN 4 CAZ CAQ H17 H18 CONECT CAQ 4 CAN CBB H19 H20 CONECT CBB 4 CAQ CBC CAV H21 CONECT CBC 4 CAZ CBB CAE CAO CONECT CAE 4 CBC H22 H23 H24 CONECT CAO 4 CBC CAK H25 H26 CONECT CAK 4 CAO CAL H27 H28 CONECT CAL 4 CAK CAV H29 H30 CONECT CAV 3 CBB CAL CAJ CONECT CAJ 3 CAV CAI H32 CONECT CAI 3 CAJ CAU H33 CONECT CAU 3 CAI CAS CAR CONECT CAS 4 CAU CAY H35 H36 CONECT CAR 4 CAU CAX H37 H38 CONECT CAX 4 CAR OAF CAT H39 CONECT OAF 2 CAX H40 CONECT CAT 3 CAX CAA CAY CONECT CAA 3 CAT H41 H42 CONECT CAY 4 CAS CAT OAG H43 CONECT OAG 2 CAY H44 CONECT H1 1 OAH CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 CAD CONECT H7 1 CAD CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAW CONECT H13 1 CAB CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAZ CONECT H17 1 CAN CONECT H18 1 CAN CONECT H19 1 CAQ CONECT H20 1 CAQ CONECT H21 1 CBB CONECT H22 1 CAE CONECT H23 1 CAE CONECT H24 1 CAE CONECT H25 1 CAO CONECT H26 1 CAO CONECT H27 1 CAK CONECT H28 1 CAK CONECT H29 1 CAL CONECT H30 1 CAL CONECT H32 1 CAJ CONECT H33 1 CAI CONECT H35 1 CAS CONECT H36 1 CAS CONECT H37 1 CAR CONECT H38 1 CAR CONECT H39 1 CAX CONECT H40 1 OAF CONECT H41 1 CAA CONECT H42 1 CAA CONECT H43 1 CAY CONECT H44 1 OAG END HET YS3 71 HETNAM YS3 (1R,3R,7E,17beta)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl HETNAM 2 YS3 ]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol FORMUL YS3 C26 H42 O3 RESIDUE YS4 46 CONECT O5 1 P2 CONECT P2 4 O5 O6 O7 C13 CONECT O6 2 P2 H1 CONECT O7 2 P2 H2 CONECT C13 4 P2 P1 N1 H3 CONECT P1 4 C13 O3 O2 O4 CONECT O3 2 P1 H4 CONECT O2 2 P1 H5 CONECT O4 1 P1 CONECT N1 3 C13 C12 H6 CONECT C12 3 N1 C11 N2 CONECT C11 3 C12 C10 H7 CONECT N2 2 C12 C14 CONECT C14 3 N2 C15 H8 CONECT C15 3 C14 C10 H9 CONECT C10 3 C11 C15 C9 CONECT C9 3 C10 C6 C8 CONECT C6 3 C9 C5 H10 CONECT C5 3 C6 C4 H11 CONECT C8 3 C9 C7 H12 CONECT C7 3 C8 C4 H13 CONECT C4 3 C5 C7 O1 CONECT O1 2 C4 C2 CONECT C2 4 O1 C1 C3 H14 CONECT C1 4 C2 H15 H16 H17 CONECT C3 4 C2 H18 H19 H20 CONECT H1 1 O6 CONECT H2 1 O7 CONECT H3 1 C13 CONECT H4 1 O3 CONECT H5 1 O2 CONECT H6 1 N1 CONECT H7 1 C11 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C6 CONECT H11 1 C5 CONECT H12 1 C8 CONECT H13 1 C7 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C3 END HET YS4 46 HETNAM YS4 [({4-[4-(propan-2-yloxy)phenyl]pyridin-2-yl}amino)metha HETNAM 2 YS4 nediyl]bis(phosphonic acid) FORMUL YS4 C15 H20 N2 O7 P2 RESIDUE YS5 89 CONECT CAV 4 CBB CAZ H1 H2 CONECT CBB 4 CAV OAG CAY H3 CONECT OAG 2 CBB H4 CONECT CAY 3 CBB CAA CBC CONECT CAA 3 CAY H6 H8 CONECT CBC 4 CAY OAH CAW H9 CONECT OAH 2 CBC H10 CONECT CAW 4 CBC CAZ H11 H12 CONECT CAZ 3 CAV CAW CAJ CONECT CAJ 3 CAZ CAK H14 CONECT CAK 3 CAJ CBA H15 CONECT CBA 3 CAK CAQ CBG CONECT CAQ 4 CBA CAP H17 H18 CONECT CAP 4 CAQ CAT H19 H20 CONECT CAT 4 CAP CBI H21 H22 CONECT CBI 4 CAT CAF CBG CBF CONECT CAF 4 CBI H23 H24 H25 CONECT CBG 4 CBA CBI CAU H26 CONECT CAU 4 CBG CAS H27 H28 CONECT CAS 4 CAU CBF H29 H30 CONECT CBF 4 CBI CAS CBD H31 CONECT CBD 4 CBF CAE CBE H32 CONECT CAE 4 CBD H33 H34 H35 CONECT CBE 4 CBD CAX CAR H36 CONECT CAX 4 CBE CBH H37 H38 CONECT CBH 4 CAX CAN OAI CAM CONECT CAN 4 CBH CAD H39 H40 CONECT CAD 4 CAN H41 H42 H43 CONECT OAI 2 CBH H44 CONECT CAM 4 CBH CAC H45 H46 CONECT CAC 4 CAM H47 H48 H49 CONECT CAR 4 CBE CAO H50 H51 CONECT CAO 4 CAR CAL H52 H53 CONECT CAL 4 CAO CAB H54 H55 CONECT CAB 4 CAL H56 H57 H58 CONECT H1 1 CAV CONECT H2 1 CAV CONECT H3 1 CBB CONECT H4 1 OAG CONECT H6 1 CAA CONECT H8 1 CAA CONECT H9 1 CBC CONECT H10 1 OAH CONECT H11 1 CAW CONECT H12 1 CAW CONECT H14 1 CAJ CONECT H15 1 CAK CONECT H17 1 CAQ CONECT H18 1 CAQ CONECT H19 1 CAP CONECT H20 1 CAP CONECT H21 1 CAT CONECT H22 1 CAT CONECT H23 1 CAF CONECT H24 1 CAF CONECT H25 1 CAF CONECT H26 1 CBG CONECT H27 1 CAU CONECT H28 1 CAU CONECT H29 1 CAS CONECT H30 1 CAS CONECT H31 1 CBF CONECT H32 1 CBD CONECT H33 1 CAE CONECT H34 1 CAE CONECT H35 1 CAE CONECT H36 1 CBE CONECT H37 1 CAX CONECT H38 1 CAX CONECT H39 1 CAN CONECT H40 1 CAN CONECT H41 1 CAD CONECT H42 1 CAD CONECT H43 1 CAD CONECT H44 1 OAI CONECT H45 1 CAM CONECT H46 1 CAM CONECT H47 1 CAC CONECT H48 1 CAC CONECT H49 1 CAC CONECT H50 1 CAR CONECT H51 1 CAR CONECT H52 1 CAO CONECT H53 1 CAO CONECT H54 1 CAL CONECT H55 1 CAL CONECT H56 1 CAB CONECT H57 1 CAB CONECT H58 1 CAB END HET YS5 89 HETNAM YS5 (1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-5-ethyl-5-hydroxy HETNAM 2 YS5 heptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3 HETNAM 3 YS5 -diol FORMUL YS5 C32 H54 O3 RESIDUE YSA 58 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ HOH CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CE2 CG HD2 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA HN1 HN2 CONECT C 3 CA O NAT CONECT O 1 C CONECT NAT 3 C SBI HAT CONECT SBI 4 NAT OAD OAE O5' CONECT OAD 1 SBI CONECT OAE 1 SBI CONECT O5' 2 SBI C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' H1 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN61 HN62 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HOH 1 OH CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HAT 1 NAT CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN61 1 N6 CONECT HN62 1 N6 END HET YSA 58 HETSYN YSA TYROSYLADENYLATE HETNAM YSA 5'-O-[N-(L-TYROSYL)SULFAMOYL]ADENOSINE FORMUL YSA C19 H23 N7 O8 S1 RESIDUE YSD 77 CONECT CAB 4 CAK H1 H2 H3 CONECT CAK 4 CAB CBD H4 H5 CONECT CBD 4 CAK CAL OAH CAS CONECT CAL 4 CBD CAC H6 H7 CONECT CAC 4 CAL H8 H9 H10 CONECT OAH 2 CBD H11 CONECT CAS 4 CBD CAP H12 H13 CONECT CAP 4 CAS CAY H14 H15 CONECT CAY 4 CAP CAD CBC H16 CONECT CAD 4 CAY H17 H18 H19 CONECT CBC 4 CAY CAQ CBE H20 CONECT CAQ 4 CBC CAO H21 H22 CONECT CAO 4 CAQ CBB H23 H24 CONECT CBB 4 CAO CBE CAX H25 CONECT CBE 4 CBC CBB CAE CAR CONECT CAE 4 CBE H26 H27 H28 CONECT CAR 4 CBE CAM H29 H30 CONECT CAM 4 CAR CAN H31 H32 CONECT CAN 4 CAM CAX H33 H34 CONECT CAX 3 CBB CAN CAJ CONECT CAJ 3 CAX CAI H35 CONECT CAI 3 CAJ CAW H36 CONECT CAW 3 CAI CAU CAT CONECT CAU 4 CAW CBA H37 H38 CONECT CAT 4 CAW CAZ H39 H40 CONECT CAZ 4 CAT OAF CAV H41 CONECT OAF 2 CAZ H42 CONECT CAV 3 CAZ CAA CBA CONECT CAA 3 CAV H44 H45 CONECT CBA 4 CAU CAV OAG H47 CONECT OAG 2 CBA H48 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 OAH CONECT H12 1 CAS CONECT H13 1 CAS CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 CAY CONECT H17 1 CAD CONECT H18 1 CAD CONECT H19 1 CAD CONECT H20 1 CBC CONECT H21 1 CAQ CONECT H22 1 CAQ CONECT H23 1 CAO CONECT H24 1 CAO CONECT H25 1 CBB CONECT H26 1 CAE CONECT H27 1 CAE CONECT H28 1 CAE CONECT H29 1 CAR CONECT H30 1 CAR CONECT H31 1 CAM CONECT H32 1 CAM CONECT H33 1 CAN CONECT H34 1 CAN CONECT H35 1 CAJ CONECT H36 1 CAI CONECT H37 1 CAU CONECT H38 1 CAU CONECT H39 1 CAT CONECT H40 1 CAT CONECT H41 1 CAZ CONECT H42 1 OAF CONECT H44 1 CAA CONECT H45 1 CAA CONECT H47 1 CBA CONECT H48 1 OAG END HET YSD 77 HETNAM YSD (1R,3R,7E,17beta)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl HETNAM 2 YSD ]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol FORMUL YSD C28 H46 O3 RESIDUE YSH 39 CONECT C1 3 N2 C5 H1 CONECT N2 3 C1 N3 C6 CONECT N3 2 N2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C1 C4 C20 CONECT C6 3 N2 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 C10 O14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 2 C8 N13 CONECT N13 1 C12 CONECT O14 2 C9 C15 CONECT C15 4 O14 C16 H151 H152 CONECT C16 4 C15 C17 C18 C19 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 H191 H192 H193 CONECT C20 3 C5 O21 O22 CONECT O21 2 C20 H21 CONECT O22 1 C20 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H21 1 O21 END HET YSH 39 HETSYN YSH Y-700 HETNAM YSH 1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOX HETNAM 2 YSH YLIC ACID FORMUL YSH C16 H17 N3 O3 RESIDUE YSO 18 CONECT CAK 2 NAA CAC CONECT NAA 1 CAK CONECT CAC 3 CAK CAB C5 CONECT CAB 3 CAC CAD HAB CONECT CAD 3 CAB CAL HAD CONECT CAL 3 CAD CAH HAL CONECT CAH 3 CAL NAM C5 CONECT NAM 3 CAH NAJ HAM CONECT NAJ 2 NAM CAE CONECT CAE 3 NAJ C5 NAI CONECT C5 3 CAC CAH CAE CONECT NAI 3 CAE HAI1 HAI2 CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAL 1 CAL CONECT HAM 1 NAM CONECT HAI1 1 NAI CONECT HAI2 1 NAI END HET YSO 18 HETNAM YSO 3-AMINO-1H-INDAZOLE-4-CARBONITRILE FORMUL YSO C8 H6 N4 RESIDUE YT3 1 END HET YT3 1 HETNAM YT3 YTTRIUM (III) ION FORMUL YT3 Y1 3+ RESIDUE YTB 21 CONECT O6 2 C5 HO6 CONECT C5 4 O6 C4 C1 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C1 4 C5 N1 C2 H1 CONECT N1 3 C1 HN1 HN1A CONECT C2 4 C3 C1 O2 H2 CONECT O2 2 C2 HO2 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 END HET YTB 21 HETNAM YTB (1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetrol FORMUL YTB C5 H11 N1 O4 RESIDUE YTH 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 OG1 HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT OG1 2 CB P CONECT P 4 OG1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H9 CONECT O3P 2 P H10 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H9 1 O2P CONECT H10 1 O3P CONECT HXT 1 OXT END HET YTH 22 HETNAM YTH O-phosphono-L-allothreonine FORMUL YTH C4 H10 N1 O6 P1 RESIDUE YTP 21 CONECT C1 3 C2 C6 O11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C10 CONECT C7 3 C4 O8 C9 CONECT O8 1 C7 CONECT C9 4 C7 H9 H9A H9B CONECT C10 4 C6 H10 H10A H10B CONECT O11 2 C1 HO11 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HO11 1 O11 END HET YTP 21 HETNAM YTP 1-(4-hydroxy-3-methylphenyl)ethanone FORMUL YTP C9 H10 O2 RESIDUE YTR 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 O14 CONECT C5 3 C4 C6 O16 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 C13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C3 C9 C12 CONECT O11 1 C9 CONECT C12 4 N10 H12 H12A H12B CONECT C13 4 C7 H13 H13A H13B CONECT O14 2 C4 C15 CONECT C15 4 O14 H15 H15A H15B CONECT O16 2 C5 C17 CONECT C17 4 O16 H17 H17A H17B CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 END HET YTR 32 HETNAM YTR 7,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one FORMUL YTR C13 H15 N1 O3 RESIDUE YTT 42 CONECT OB 1 CB CONECT CB 3 OB CAB NA CONECT CAB 4 CB CBB NB HAB CONECT CBB 4 CAB CGB HBB HBBA CONECT CGB 3 CBB CD3 CD4 CONECT CD3 3 CGB CE3 HD3 CONECT CE3 3 CD3 CZB HE3 CONECT CZB 3 CE3 OHB CE4 CONECT OHB 2 CZB HOHB CONECT CE4 3 CZB CD4 HE4 CONECT CD4 3 CGB CE4 HD4 CONECT NB 3 CAB CA HNB CONECT NA 3 CB CAA HNA CONECT CAA 4 NA CA CBA HAA CONECT CA 3 NB CAA OA CONECT OA 1 CA CONECT CBA 4 CAA CGA HBA HBAA CONECT CGA 3 CBA CD2 CD1 CONECT CD2 3 CGA CE2 HD2 CONECT CE2 3 CD2 CZA HE2 CONECT CZA 3 CE2 OHA CE1 CONECT OHA 2 CZA HOHA CONECT CE1 3 CZA CD1 HE1 CONECT CD1 3 CGA CE1 HD1 CONECT HAB 1 CAB CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HD3 1 CD3 CONECT HE3 1 CE3 CONECT HOHB 1 OHB CONECT HE4 1 CE4 CONECT HD4 1 CD4 CONECT HNB 1 NB CONECT HNA 1 NA CONECT HAA 1 CAA CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HOHA 1 OHA CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET YTT 42 HETSYN YTT cyclo(tyrosyl-tyrosyl), Cyclo(tyr-tyr) HETNAM YTT (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione FORMUL YTT C18 H18 N2 O4 RESIDUE YTZ 25 CONECT O2 1 S1 CONECT S1 4 O2 O1 C4 N2 CONECT O1 1 S1 CONECT C4 3 S1 C3 C8 CONECT C3 3 C4 C2 H1 CONECT C2 3 C3 C1 H2 CONECT C8 3 C4 C9 H3 CONECT C9 3 C8 C1 H4 CONECT C1 3 C2 C9 N1 CONECT N1 3 C1 H5 H6 CONECT N2 3 S1 C5 H7 CONECT C5 3 N2 S2 N3 CONECT S2 2 C5 C7 CONECT C7 3 S2 C6 H8 CONECT C6 3 C7 N3 H9 CONECT N3 2 C5 C6 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 N1 CONECT H6 1 N1 CONECT H7 1 N2 CONECT H8 1 C7 CONECT H9 1 C6 END HET YTZ 25 HETSYN YTZ Sulfathiazole HETNAM YTZ 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide FORMUL YTZ C9 H9 N3 O2 S2 RESIDUE YU7 38 CONECT CL 1 C10 CONECT C10 3 CL C9 C5 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C10 C6 C4 CONECT C4 4 C5 N2 H41C H42C CONECT N2 3 C4 C3 C11 CONECT C3 3 N2 C2 H3 CONECT C11 3 N2 C12 H11 CONECT C12 3 C11 C2 C13 CONECT C2 3 C3 C12 C1 CONECT C1 3 C2 N1 O1 CONECT N1 3 C1 O2 H1 CONECT O2 2 N1 H2 CONECT O1 1 C1 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 H14 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H1 1 N1 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H2 1 O2 END HET YU7 38 HETNAM YU7 1-[(2-chlorophenyl)methyl]-N-hydroxy-4-phenyl-1H-pyrrol HETNAM 2 YU7 e-3-carboxamide FORMUL YU7 C18 H15 Cl1 N2 O2 RESIDUE YUG 24 CONECT O 2 C1 C1' CONECT C1 3 O C2 C6 CONECT C2 3 C1 C3 BR2 CONECT BR4 1 C4 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H1 CONECT C4 3 BR4 C3 C5 CONECT BR3 1 C4' CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C1' 3 O C2' C6' CONECT C2' 3 C1' C3' BR1 CONECT BR2 1 C2 CONECT C3' 3 C2' C4' H4 CONECT C4' 3 BR3 C3' C5' CONECT BR1 1 C2' CONECT C5' 3 C4' C6' H5 CONECT C6' 3 C1' C5' H6 CONECT H1 1 O3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C3' CONECT H5 1 C5' CONECT H6 1 C6' END HET YUG 24 HETNAM YUG 2,6-dibromo-3-(2,4-dibromophenoxy)phenol FORMUL YUG C12 H6 Br4 O2 RESIDUE YUK 67 CONECT O30 1 C28 CONECT C28 3 O30 N29 C25 CONECT N29 3 C28 H1 H2 CONECT C25 3 C28 C24 C26 CONECT C24 3 C25 N31 C23 CONECT N31 3 C24 C32 H3 CONECT C32 4 N31 C37 C33 H4 CONECT C37 4 C32 C36 H5 H6 CONECT C36 4 C37 C35 H7 H8 CONECT C35 4 C36 O38 C34 H9 CONECT O38 2 C35 H10 CONECT C34 4 C35 C33 H11 H12 CONECT C33 4 C32 C34 H13 H14 CONECT C23 3 C24 C22 H15 CONECT C22 3 C23 C27 C21 CONECT C27 3 C22 C26 H16 CONECT C26 3 C25 C27 H17 CONECT C21 3 C22 N20 C14 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H18 CONECT C18 3 C19 C13 H19 CONECT C13 3 C18 C14 C12 CONECT C14 3 C21 C13 C15 CONECT C12 3 C13 C17 N10 CONECT C17 3 C12 C16 H20 CONECT C16 3 C17 C15 H21 CONECT C15 3 C14 C16 H22 CONECT N10 3 C12 C9 C11 CONECT C9 3 N10 N8 H23 CONECT N8 2 C9 C7 CONECT C7 3 N8 C11 C4 CONECT C11 3 N10 C7 H24 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H25 CONECT C2 3 C3 C1 H26 CONECT C1 3 C2 C6 H27 CONECT C6 3 C1 C5 H28 CONECT C5 3 C4 C6 H29 CONECT H1 1 N29 CONECT H2 1 N29 CONECT H3 1 N31 CONECT H4 1 C32 CONECT H5 1 C37 CONECT H6 1 C37 CONECT H7 1 C36 CONECT H8 1 C36 CONECT H9 1 C35 CONECT H10 1 O38 CONECT H11 1 C34 CONECT H12 1 C34 CONECT H13 1 C33 CONECT H14 1 C33 CONECT H15 1 C23 CONECT H16 1 C27 CONECT H17 1 C26 CONECT H18 1 C19 CONECT H19 1 C18 CONECT H20 1 C17 CONECT H21 1 C16 CONECT H22 1 C15 CONECT H23 1 C9 CONECT H24 1 C11 CONECT H25 1 C3 CONECT H26 1 C2 CONECT H27 1 C1 CONECT H28 1 C6 CONECT H29 1 C5 END HET YUK 67 HETNAM YUK 2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H- HETNAM 2 YUK imidazol-1-yl)isoquinolin-1-yl]benzamide FORMUL YUK C31 H29 N5 O2 RESIDUE YUN 38 CONECT CAL 3 CAX CAY H1 CONECT CAX 3 CAL BR CAH CONECT BR 1 CAX CONECT CAH 3 CAX CAF H2 CONECT CAF 3 CAH CAI H3 CONECT CAI 3 CAF CAY H4 CONECT CAY 3 CAL CAI NAT CONECT NAT 3 CAY C6 H5 CONECT C6 3 NAT C5 N1 CONECT C5 3 C6 CAM C4 CONECT CAM 3 C5 CAZ H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H7 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 CAK CONECT CAK 3 C4 CAJ H8 CONECT CAJ 3 CAK CAZ H9 CONECT CAZ 3 CAM CAJ NAS CONECT NAS 3 CAZ CAW H10 CONECT CAW 3 NAS OAC CAO CONECT OAC 1 CAW CONECT CAO 4 CAW CAN H11 H12 CONECT CAN 4 CAO H13 H14 H15 CONECT H1 1 CAL CONECT H2 1 CAH CONECT H3 1 CAF CONECT H4 1 CAI CONECT H5 1 NAT CONECT H6 1 CAM CONECT H7 1 C2 CONECT H8 1 CAK CONECT H9 1 CAJ CONECT H10 1 NAS CONECT H11 1 CAO CONECT H12 1 CAO CONECT H13 1 CAN CONECT H14 1 CAN CONECT H15 1 CAN END HET YUN 38 HETNAM YUN N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide FORMUL YUN C17 H15 Br1 N4 O1 RESIDUE YVN 66 CONECT OBH 1 PBF CONECT PBF 4 OBH OBI OBG OBE CONECT OBI 2 PBF HOBI CONECT OBG 2 PBF HOBG CONECT OBE 2 PBF CBD CONECT CBD 3 OBE CBC CBJ CONECT CBC 3 CBD CBB HBC CONECT CBB 3 CBC CBA HBB CONECT CBJ 3 CBD CBK HBJ CONECT CBK 3 CBJ CBA HBK CONECT CBA 3 CBB CBK CAZ CONECT CAZ 4 CBA CAF CAG HAZ CONECT CAF 4 CAZ CAC CAG HAF CONECT CAC 3 CAF OAD NAB CONECT OAD 1 CAC CONECT NAB 3 CAC CAA HNAB CONECT CAA 4 NAB HAA1 HAA2 HAA3 CONECT CAG 4 CAZ CAF CAH HAG CONECT CAH 3 CAG OAI NAJ CONECT OAI 1 CAH CONECT NAJ 3 CAH CAK HNAJ CONECT CAK 4 NAJ CAW CAL HAK CONECT CAW 4 CAK CAX CAY HAW CONECT CAX 4 CAW HAX1 HAX2 HAX3 CONECT CAY 4 CAW HAY1 HAY2 HAY3 CONECT CAL 3 CAK OAM NAN CONECT OAM 1 CAL CONECT NAN 3 CAL CAO HNAN CONECT CAO 4 NAN CAT CAP HAO CONECT CAT 3 CAO OAV NAU CONECT OAV 1 CAT CONECT NAU 3 CAT HAU1 HAU2 CONECT CAP 4 CAO CAQ HAP1 HAP2 CONECT CAQ 3 CAP OAS NAR CONECT OAS 1 CAQ CONECT NAR 3 CAQ HAR1 HAR2 CONECT HOBI 1 OBI CONECT HOBG 1 OBG CONECT HBC 1 CBC CONECT HBB 1 CBB CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HAZ 1 CAZ CONECT HAF 1 CAF CONECT HNAB 1 NAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG 1 CAG CONECT HNAJ 1 NAJ CONECT HAK 1 CAK CONECT HAW 1 CAW CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HNAN 1 NAN CONECT HAO 1 CAO CONECT HAU1 1 NAU CONECT HAU2 1 NAU CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 NAR CONECT HAR2 1 NAR END HET YVN 66 HETNAM YVN N-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)p HETNAM 2 YVN henyl]cyclopropyl}carbonyl)-L-valyl-L-aspartamide FORMUL YVN C21 H30 N5 O9 P1 RESIDUE YVQ 35 CONECT CAV 3 CAF CAU CAR CONECT CAF 3 CAV CAB HAF CONECT CAB 3 CAF CAA HAB CONECT CAA 3 CAB CAE HAA CONECT CAE 3 CAA CAU HAE CONECT CAU 3 CAV CAE NAO CONECT NAO 3 CAU CAI H12 CONECT CAI 3 NAO CAR HAI CONECT CAR 3 CAV CAI CAS CONECT CAS 3 CAR CAD NAW CONECT CAD 3 CAS NAM HAD CONECT NAM 2 CAD CAT CONECT CAT 3 NAM CAG NAW CONECT CAG 3 CAT NAL HAG CONECT NAL 2 CAG CAQ CONECT NAW 3 CAS CAT CAJ CONECT CAJ 3 NAW CAQ HAJ CONECT CAQ 3 NAL CAJ CAP CONECT CAP 3 CAQ CAC CAH CONECT CAC 3 CAP NAK HAC CONECT CAH 3 CAP NAN HAH CONECT NAN 2 CAH NAK CONECT NAK 3 CAC NAN HAK CONECT HAF 1 CAF CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAE 1 CAE CONECT HAI 1 CAI CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAC 1 CAC CONECT HAH 1 CAH CONECT HAK 1 NAK CONECT H12 1 NAO END HET YVQ 35 HETNAM YVQ 3-(1H-INDOL-3-YL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRA HETNAM 2 YVQ ZINE FORMUL YVQ C17 H12 N6 RESIDUE YWO 40 CONECT C1 3 C2 C6 H1 CONECT N1 3 C2 O2 O3 CONECT O1 2 C3 C7 CONECT C2 3 C1 N1 C3 CONECT N2 3 C15 HN2 HN2A CONECT O2 1 N1 CONECT C3 3 O1 C2 C4 CONECT N3 3 C16 HN3 HN3A CONECT O3 1 N1 CONECT C4 3 C3 C5 H4 CONECT O4 1 C16 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H6 CONECT C7 3 O1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 4 C5 H13 H13A H13B CONECT C14 4 C10 C15 H14 H14A CONECT C15 4 N2 C14 C16 H15 CONECT C16 3 N3 O4 C15 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 END HET YWO 40 HETNAM YWO O-(5-methyl-2-nitrophenyl)-D-tyrosinamide FORMUL YWO C16 H17 N3 O4 RESIDUE YX0 39 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT O1 2 C1 C1' CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT O5 2 C1 C5 CONECT O5' 2 C5' H5' CONECT C5' 3 O5' C6' C4' CONECT C6' 4 C5' H6'1 H6'2 H6'3 CONECT C4' 3 C5' C3' N CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' O CONECT C1' 4 O1 C2' H1'1 H1'2 CONECT O 2 C2' N CONECT N 3 C4' O H CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H5' 1 O5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT H3' 1 C3' CONECT H 1 N END HET YX0 39 HETNAM YX0 [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl] HETNAM 2 YX0 methyl 6-deoxy-alpha-L-galactopyranoside FORMUL YX0 C12 H19 N1 O7 RESIDUE YX1 35 CONECT O3 2 C3 H3 CONECT C3 4 O3 C4 C2 HA CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HB CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O6 2 C6 H6 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HC CONECT C2 4 C3 C1 N2 H2 CONECT N2 3 C2 CAM HD CONECT CAM 3 N2 OAG NAN CONECT OAG 1 CAM CONECT NAN 3 CAM CAH NAO CONECT CAH 4 NAN HAH1 HAH2 HAH3 CONECT NAO 3 NAN OAP HAO CONECT OAP 2 NAO HAP CONECT H3 1 O3 CONECT HA 1 C3 CONECT H4 1 C4 CONECT H2 1 C2 CONECT HB 1 O4 CONECT H5 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H1 1 C1 CONECT HC 1 O1 CONECT HD 1 N2 CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAO 1 NAO CONECT HAP 1 OAP END HET YX1 35 HETNAM YX1 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino HETNAM 2 YX1 }-beta-D-glucopyranose FORMUL YX1 C8 H17 N3 O7 RESIDUE YXX 49 CONECT CAL 3 CAH CBA H1 CONECT CAH 3 CAL CAF H2 CONECT CAF 3 CAH CAJ H3 CONECT CAJ 3 CAF NAU H4 CONECT NAU 3 CAJ CBA RU CONECT CBA 3 CAL NAU NBF CONECT NBF 3 CBA CBB CAR CONECT CBB 3 NBF CAM NAV CONECT CAM 3 CBB CAI H5 CONECT CAI 3 CAM CAG H6 CONECT CAG 3 CAI CAK H7 CONECT CAK 3 CAG NAV H8 CONECT NAV 3 CBB CAK RU CONECT CAR 4 NBF CAP H9 H10 CONECT CAP 4 CAR CAN H11 H12 CONECT CAN 4 CAP CAO H13 H14 CONECT CAO 4 CAN CAQ H15 H21 CONECT CAQ 4 CAO NBE H16 H22 CONECT NBE 3 CAQ CAZ CAY CONECT CAZ 3 NBE OAD CBD CONECT OAD 1 CAZ CONECT CAY 3 NBE OAC CAT CONECT OAC 1 CAY CONECT CAT 4 CAY CBD H17 H18 CONECT CBD 4 CAZ CAT H19 H20 CONECT RU 3 NAU NAV CL CONECT CL 1 RU CONECT H1 1 CAL CONECT H2 1 CAH CONECT H3 1 CAF CONECT H4 1 CAJ CONECT H5 1 CAM CONECT H6 1 CAI CONECT H7 1 CAG CONECT H8 1 CAK CONECT H9 1 CAR CONECT H10 1 CAR CONECT H11 1 CAP CONECT H12 1 CAP CONECT H13 1 CAN CONECT H14 1 CAN CONECT H15 1 CAO CONECT H16 1 CAQ CONECT H17 1 CAT CONECT H18 1 CAT CONECT H19 1 CBD CONECT H20 1 CBD CONECT H21 1 CAO CONECT H22 1 CAQ END HET YXX 49 HETNAM YXX chloro(1-{5-[di(pyridin-2-yl-kappaN)amino]pentyl}pyrrol HETNAM 2 YXX idine-2,5-dione)ruthenium FORMUL YXX C19 H22 Cl1 N4 O2 Ru1 RESIDUE YXZ 41 CONECT CL 1 RU CONECT CAL 3 CAH CBA H1 CONECT CAH 3 CAL CAF H2 CONECT CAF 3 CAH CAJ H3 CONECT CAJ 3 CAF NAU H4 CONECT NAU 3 CAJ CBA RU CONECT CBA 3 CAL NAU NBF CONECT NBF 3 CBA CBB CAR CONECT CBB 3 NBF CAM NAV CONECT CAM 3 CBB CAI H5 CONECT CAI 3 CAM CAG H6 CONECT CAG 3 CAI CAK H7 CONECT CAK 3 CAG NAV H8 CONECT NAV 3 CBB CAK RU CONECT CAR 4 NBF CAP H9 H20 CONECT CAP 4 CAR CAN H10 H21 CONECT CAN 4 CAP CAO H11 H12 CONECT CAO 4 CAN CAQ H13 H14 CONECT CAQ 4 CAO NBE H15 H16 CONECT NBE 3 CAQ H17 H18 CONECT RU 3 CL NAU NAV CONECT H1 1 CAL CONECT H2 1 CAH CONECT H3 1 CAF CONECT H4 1 CAJ CONECT H5 1 CAM CONECT H6 1 CAI CONECT H7 1 CAG CONECT H8 1 CAK CONECT H9 1 CAR CONECT H10 1 CAP CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAQ CONECT H16 1 CAQ CONECT H17 1 NBE CONECT H18 1 NBE CONECT H20 1 CAR CONECT H21 1 CAP END HET YXZ 41 HETNAM YXZ chloro[N,N-di(pyridin-2-yl-kappaN)pentane-1,5-diamine]r HETNAM 2 YXZ uthenium FORMUL YXZ C15 H20 Cl1 N4 Ru1 RESIDUE YY1 12 CONECT CAG 4 CAE H1 H2 H3 CONECT CAE 3 CAG NAA NAD CONECT NAA 3 CAE CAB H4 CONECT NAD 2 CAE NAC CONECT NAC 2 NAD CAB CONECT CAB 3 NAA NAC SAF CONECT SAF 2 CAB H5 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 CAG CONECT H4 1 NAA CONECT H5 1 SAF END HET YY1 12 HETNAM YY1 5-methyl-4H-1,2,4-triazole-3-thiol FORMUL YY1 C3 H5 N3 S1 RESIDUE YY2 41 CONECT CAQ 4 CAP H1 H2 H3 CONECT CAP 4 CAQ CAR CAS NAO CONECT CAR 4 CAP H4 H5 H6 CONECT CAS 4 CAP H7 H8 H9 CONECT NAO 3 CAP CAM H10 CONECT CAM 3 NAO OAN CAL CONECT OAN 1 CAM CONECT CAL 4 CAM OAG H11 H12 CONECT OAG 2 CAL CAF CONECT CAF 3 OAG CAE CAA CONECT CAE 3 CAF CL1 CAD CONECT CL1 1 CAE CONECT CAD 3 CAE CAC H13 CONECT CAC 3 CAD CAK CAB CONECT CAK 4 CAC NAT H14 H15 CONECT NAT 3 CAK H16 H17 CONECT CAB 3 CAC CAA H19 CONECT CAA 3 CAF CAB OAH CONECT OAH 2 CAA CAI CONECT CAI 4 OAH H20 H21 H22 CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAQ CONECT H4 1 CAR CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 CAS CONECT H8 1 CAS CONECT H9 1 CAS CONECT H10 1 NAO CONECT H11 1 CAL CONECT H12 1 CAL CONECT H13 1 CAD CONECT H14 1 CAK CONECT H15 1 CAK CONECT H16 1 NAT CONECT H17 1 NAT CONECT H19 1 CAB CONECT H20 1 CAI CONECT H21 1 CAI CONECT H22 1 CAI END HET YY2 41 HETNAM YY2 2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-bu HETNAM 2 YY2 tylacetamide FORMUL YY2 C14 H21 Cl1 N2 O3 RESIDUE YYA 34 CONECT C 3 O CA OXT CONECT N 3 CA CN H1 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA OG1 CG2 HB CONECT CE 3 CZ CD2 HE CONECT CH 3 CT CZ HH CONECT CN 4 N HN HNA H8 CONECT CT 3 CH HT HTA CONECT CZ 3 CE CH HZ CONECT CD1 4 CG2 HD1 HD1A HD1B CONECT CD2 4 CE CG2 HD2 HD2A CONECT OG1 2 CB HOG1 CONECT CG2 4 CB CD1 CD2 HG2 CONECT OXT 2 C HXT CONECT H1 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HE 1 CE CONECT HH 1 CH CONECT HN 1 CN CONECT HNA 1 CN CONECT H8 1 CN CONECT HT 1 CT CONECT HTA 1 CT CONECT HZ 1 CZ CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HOG1 1 OG1 CONECT HG2 1 CG2 CONECT HXT 1 OXT END HET YYA 34 HETNAM YYA 2,4,5-trideoxy-2-(methylamino)-4-[(2Z)-penta-2,4-dien-1 HETNAM 2 YYA -yl]-L-xylonic acid FORMUL YYA C11 H19 N1 O3 RESIDUE YYG 69 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 C12 CONECT C2 3 N1 N2 N3 CONECT N2 2 C2 C11 CONECT N3 3 C2 C3 C4 CONECT C3 4 N3 H31 H32 H33 CONECT C4 3 N9 C5 N3 CONECT C10 4 C11 H101 H102 H103 CONECT C11 3 N2 C10 C12 CONECT C12 3 N1 C11 C13 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 N20 H15 CONECT C16 3 C15 O17 O18 CONECT O17 1 C16 CONECT O18 2 C16 C19 CONECT C19 4 O18 H191 H192 H193 CONECT N20 3 C15 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 H241 H242 H243 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT HN20 1 N20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 END HET YYG 69 HETSYN YYG MODIFIED GUANOSINE-5'-PHOSPHATE HETNAM YYG 4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,6-DIMETHYL-8-OXO-4, HETNAM 2 YYG 8-DIHYDRO-3H-1,3,4,5,7A-PENTAAZA-S-INDACEN-YLAMINO-BUTY HETNAM 3 YYG RIC ACID METHYL ESTER FORMUL YYG C21 H29 N6 O12 P1 RESIDUE YYY 39 CONECT O3B 2 PB H3B CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2B CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H6 1 C6 CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5 1 C5 CONECT H3B 1 O3B CONECT H2B 1 O2B CONECT H2A 1 O2A END HET YYY 39 HETNAM YYY DEOXYCYTIDINE DIPHOSPHATE FORMUL YYY C9 H15 N3 O10 P2 RESIDUE YZ6 67 CONECT O4 1 C11 CONECT C11 3 O4 C07 N CONECT C07 4 C11 O6 C06 H1 CONECT O6 2 C07 C25 CONECT C25 4 O6 H2 H3 H4 CONECT C06 4 C07 O2 C05 H5 CONECT O2 2 C06 H6 CONECT C05 4 C06 O3 C04 H7 CONECT O3 2 C05 H8 CONECT C04 4 C05 O1 C03 H9 CONECT O1 2 C04 H10 CONECT C03 3 C04 C02 H11 CONECT C02 3 C03 C01 H12 CONECT C01 4 C02 C10 C09 C08 CONECT C10 4 C01 H13 H14 H15 CONECT C09 4 C01 H16 H17 H18 CONECT C08 4 C01 H19 H20 H21 CONECT N 3 C11 C12 H22 CONECT C12 4 N C13 H23 H24 CONECT C13 4 C12 C14 H25 H26 CONECT C14 4 C13 C16 C15 H27 CONECT C16 3 C14 C19 O5 CONECT C19 3 C16 C18 H28 CONECT C18 3 C19 C17 H29 CONECT C17 3 C18 O5 H30 CONECT O5 2 C16 C17 CONECT C15 3 C14 C24 C20 CONECT C24 3 C15 C23 H31 CONECT C23 3 C24 C22 H32 CONECT C22 3 C23 C21 H33 CONECT C21 3 C22 C20 H34 CONECT C20 3 C15 C21 H35 CONECT H1 1 C07 CONECT H2 1 C25 CONECT H3 1 C25 CONECT H4 1 C25 CONECT H5 1 C06 CONECT H6 1 O2 CONECT H7 1 C05 CONECT H8 1 O3 CONECT H9 1 C04 CONECT H10 1 O1 CONECT H11 1 C03 CONECT H12 1 C02 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C09 CONECT H17 1 C09 CONECT H18 1 C09 CONECT H19 1 C08 CONECT H20 1 C08 CONECT H21 1 C08 CONECT H22 1 N CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C19 CONECT H29 1 C18 CONECT H30 1 C17 CONECT H31 1 C24 CONECT H32 1 C23 CONECT H33 1 C22 CONECT H34 1 C21 CONECT H35 1 C20 END HET YZ6 67 HETNAM YZ6 (E,2R,3R,4S,5R)-N-[(3R)-3-(furan-2-yl)-3-phenyl-propyl] HETNAM 2 YZ6 -2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enami HETNAM 3 YZ6 de FORMUL YZ6 C25 H35 N1 O6 RESIDUE YZ9 27 CONECT C3 4 C11 H31 H32 H33 CONECT C11 4 C3 O2 H111 H112 CONECT O1 1 C12 CONECT O2 2 C11 C12 CONECT C6 3 C2 C10 H6 CONECT C5 3 C2 C9 H5 CONECT C4 3 C1 C8 H4 CONECT O3 2 C1 C7 CONECT C2 3 C6 C5 C1 CONECT C1 3 C4 O3 C2 CONECT C7 3 O3 O5 C9 CONECT C12 3 O1 O2 C9 CONECT O4 2 C8 HO4 CONECT O5 1 C7 CONECT C10 3 C6 C8 H10 CONECT C9 3 C5 C7 C12 CONECT C8 3 C4 O4 C10 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H10 1 C10 END HET YZ9 27 HETNAM YZ9 7-HYDROXY-2-OXO-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER FORMUL YZ9 C12 H10 O5 RESIDUE YZE 53 CONECT C2 3 C4 H2 H2A CONECT C4 3 C2 C5 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 N10 H6 CONECT C7 3 C6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 HO9 CONECT N10 3 C6 C11 HN10 CONECT C11 3 N10 N12 O31 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C14 C28 H13 CONECT C14 4 C13 C15 H14 H23 CONECT C15 4 C14 C16 H15 H24 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 N18 H17 H17A CONECT N18 3 C17 C19 HN18 CONECT C19 3 N18 C20 O27 CONECT C20 3 C19 C21 C26 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 I24 C25 CONECT I24 1 C23 CONECT C25 3 C23 C26 H25 CONECT C26 3 C20 C25 H26 CONECT O27 1 C19 CONECT C28 3 C13 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 HO30 CONECT O31 1 C11 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT HN10 1 N10 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN18 1 N18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HO30 1 O30 CONECT H23 1 C14 CONECT H24 1 C15 END HET YZE 53 HETNAM YZE N~2~-{[(1S)-1-carboxybut-3-en-1-yl]carbamoyl}-N~6~-[(4- HETNAM 2 YZE iodophenyl)carbonyl]-L-lysine FORMUL YZE C19 H24 I1 N3 O6 RESIDUE YZY 112 CONECT O1 2 C1 H1O CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C19 H21 CONECT O2 2 C2 C3 CONECT C3 3 O2 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT C19 4 C2 O4 H191 H192 CONECT O4 2 C19 C20 CONECT C20 3 O4 O5 C21 CONECT O5 1 C20 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 C30 H291 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT H1O 1 O1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 END HET YZY 112 HETNAM YZY (2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9 HETNAM 2 YZY -enoate FORMUL YZY C37 H70 O5 RESIDUE Z 32 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HOP3 1 OP3 END HET Z 32 HETSYN Z 2'-DEOXYZEBULARINE-5'-MONOPHOSPHATE HETNAM Z 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL) HETNAM 2 Z PYRIMIDIN-2(1H)-ONE FORMUL Z C9 H13 N2 O7 P1 RESIDUE Z00 51 CONECT C1 3 S2 C10 C11 CONECT S2 4 C1 O3 O4 N5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N5 3 S2 C13 H5 CONECT C6 4 C7 N27 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 H10 CONECT C11 3 C1 C12 H11 CONECT C12 3 C8 C11 H12 CONECT C13 3 N5 S14 N17 CONECT S14 2 C13 C15 CONECT C15 3 S14 N16 C18 CONECT N16 2 C15 N17 CONECT N17 2 C13 N16 CONECT C18 4 C15 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 H201 H202 H203 CONECT C21 3 C22 N24 H21 CONECT C22 3 C21 C26 C28 CONECT C23 3 N24 C25 N27 CONECT N24 2 C21 C23 CONECT C25 3 C23 C26 CL CONECT C26 3 C22 C25 H26 CONECT N27 3 C6 C23 H27 CONECT C28 4 C22 F29 F30 F31 CONECT F29 1 C28 CONECT F30 1 C28 CONECT F31 1 C28 CONECT CL 1 C25 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H5 1 N5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H27 1 N27 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 END HET Z00 51 HETNAM Z00 4-[2-[[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]AMINO]E HETNAM 2 Z00 THYL]-N-(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)BENZENESUL HETNAM 3 Z00 FONAMIDE FORMUL Z00 C19 H19 Cl1 F3 N5 O2 S2 RESIDUE Z01 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA N1 H25 H25A CONECT N1 3 CB C1 HN27 CONECT C1 3 N1 O1 C2 CONECT C 3 CA O OXT CONECT O 1 C CONECT O1 1 C1 CONECT C2 4 C1 C23 C21 C22 CONECT C23 4 C2 H76 H76A H76B CONECT C21 4 C2 H78 H78A H78B CONECT C22 4 C2 H80 H80A H80B CONECT H 1 N CONECT HA 1 CA CONECT H25 1 CB CONECT H25A 1 CB CONECT HN27 1 N1 CONECT H76 1 C23 CONECT H76A 1 C23 CONECT H76B 1 C23 CONECT H78 1 C21 CONECT H78A 1 C21 CONECT H78B 1 C21 CONECT H80 1 C22 CONECT H80A 1 C22 CONECT H80B 1 C22 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET Z01 29 HETNAM Z01 3-[(2,2-dimethylpropanoyl)amino]-L-alanine FORMUL Z01 C8 H16 N2 O3 RESIDUE Z02 32 CONECT N01 3 C10 O19 O20 CONECT N02 3 C11 HN02 HN0A CONECT N03 3 C07 C12 HN03 CONECT N04 2 C13 C14 CONECT C05 3 C06 C10 H05 CONECT C06 3 C05 C07 C11 CONECT C07 3 N03 C06 C08 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 N01 C05 C09 CONECT C11 3 N02 C06 O18 CONECT C12 4 N03 C13 H12 H12A CONECT C13 3 N04 C12 C17 CONECT C14 3 N04 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT O18 1 C11 CONECT O19 1 N01 CONECT O20 1 N01 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT HN03 1 N03 CONECT H05 1 C05 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET Z02 32 HETNAM Z02 5-nitro-2-[(pyridin-2-ylmethyl)amino]benzamide FORMUL Z02 C13 H12 N4 O3 RESIDUE Z04 46 CONECT N01 3 C11 C16 HN01 CONECT N02 3 C15 HN02 HN0A CONECT N03 2 C18 C19 CONECT N04 2 C19 C20 CONECT N05 3 C13 C21 C23 CONECT N06 3 C19 HN06 HN0B CONECT N07 3 C14 O27 O28 CONECT C08 3 C09 C14 H08 CONECT C09 3 C08 C11 C15 CONECT C11 3 N01 C09 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 N05 C12 C14 CONECT C14 3 N07 C08 C13 CONECT C15 3 N02 C09 O25 CONECT C16 4 N01 C17 H16 H16A CONECT C17 3 C16 C18 C20 CONECT C18 3 N03 C17 H18 CONECT C19 3 N03 N04 N06 CONECT C20 3 N04 C17 H20 CONECT C21 4 N05 C22 H21 H21A CONECT C22 4 C21 O26 H22 H22A CONECT C23 4 N05 C24 H23 H23A CONECT C24 4 C23 O26 H24 H24A CONECT O25 1 C15 CONECT O26 2 C22 C24 CONECT O27 1 N07 CONECT O28 1 N07 CONECT HN01 1 N01 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT HN06 1 N06 CONECT HN0B 1 N06 CONECT H08 1 C08 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 END HET Z04 46 HETNAM Z04 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-(morpholin-4 HETNAM 2 Z04 -yl)-5-nitrobenzamide FORMUL Z04 C16 H19 N7 O4 RESIDUE Z06 28 CONECT O10 1 C8 CONECT C8 3 O10 C9 N7 CONECT C9 4 C8 H91C H92C H93C CONECT N7 3 C8 C6 H7 CONECT C6 3 N7 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 B14 C3 CONECT B14 4 C4 O15 O16 OXT CONECT O15 2 B14 H15 CONECT O16 2 B14 H16 CONECT C3 3 C4 C2 H3 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 C11 CONECT C11 3 C2 O13 O12 CONECT O13 1 C11 CONECT O12 2 C11 H12 CONECT OXT 2 B14 HXT CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H7 1 N7 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H15 1 O15 CONECT H16 1 O16 CONECT HXT 1 OXT CONECT H12 1 O12 END HET Z06 28 HETNAM Z06 (3-acetamido-5-carboxy-phenyl)-trihydroxy-boron FORMUL Z06 C9 H11 B1 N1 O6 1- RESIDUE Z0A 32 CONECT N1 3 C1 H1 H18 CONECT C1 4 N1 C2 C4 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C5 C7 H5 CONECT C4 4 C1 C8 H6 H7 CONECT C5 3 C3 O1 N2 CONECT O1 1 C5 CONECT N2 3 C5 C6 H8 CONECT C6 4 N2 C7 H9 H10 CONECT C7 4 C3 C6 H11 H12 CONECT C8 4 C4 C9 H13 H14 CONECT C9 3 C8 C10 O2 CONECT C10 4 C9 H15 H16 H17 CONECT O2 1 C9 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 N2 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 N1 END HET Z0A 32 HETNAM Z0A (3S)-3-[(2R)-2-amino-5-oxohexyl]pyrrolidin-2-one FORMUL Z0A C10 H18 N2 O2 RESIDUE Z0B 19 CONECT CAO 3 CAN CAL CAM CONECT CAN 3 CAO CAH CAK CONECT CAH 3 CAN CAD HAH CONECT CAD 3 CAH N HAD CONECT CAL 3 CAO N HAL CONECT CAC 3 CAG SAK HAC CONECT CAG 3 CAC CAM HAG CONECT CAM 3 CAO CAG CAJ CONECT CAJ 3 CAM NAC SAK CONECT NAC 2 CAJ CAK CONECT SAK 2 CAC CAJ CONECT CAK 3 CAN NAC HAK CONECT N 2 CAD CAL CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAG 1 CAG END HET Z0B 19 HETNAM Z0B thieno[2,3-c][2,6]naphthyridine FORMUL Z0B C10 H6 N2 S1 RESIDUE Z0M 52 CONECT CAZ 4 CAN SAZ HAZ1 HAZ2 CONECT CAN 4 CAZ CAL HAN1 HAN2 CONECT CAL 3 CAN OAM NAK CONECT OAM 1 CAL CONECT NAK 3 CAL CAC HAK CONECT CAB 4 OAG CAA CAC HAB CONECT OAG 2 CAB HAG CONECT CAA 4 CAB OAH CAF HAA CONECT OAH 2 CAA HAH CONECT CAF 4 CAA CAI NAE HAF CONECT CAI 4 CAF OAJ HAI1 HAI2 CONECT OAJ 2 CAI HAJ CONECT NAE 3 CAF CAQ CAD CONECT CAQ 3 NAE CAP HAQ CONECT CAD 3 NAE NAO CAC CONECT NAO 2 CAD CAP CONECT CAP 3 CAQ NAO CAR CONECT CAR 4 CAP CAS HAR1 HAR2 CONECT CAS 4 CAR CAT HAS1 HAS2 CONECT CAT 3 CAS CAU CAY CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAC 4 NAK CAB CAD HAC CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAT CAX HAY CONECT SAZ 2 CAZ HAZ CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAZ 1 SAZ CONECT HAK 1 NAK CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAG 1 OAG CONECT HAA 1 CAA CONECT HAH 1 OAH CONECT HAF 1 CAF CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ 1 OAJ CONECT HAQ 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAU 1 CAU CONECT HAY 1 CAY CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX END HET Z0M 52 HETSYN Z0M GLCNACSTATIN F HETNAM Z0M N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-P HETNAM 2 Z0M HENYLETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDIN-8-Y HETNAM 3 Z0M L]-3-SULFANYLPROPANAMIDE FORMUL Z0M C19 H25 N3 O4 S1 RESIDUE Z0O 34 CONECT O 1 C CONECT C 3 O N3 N CONECT N3 3 C C9 H3 CONECT C9 4 N3 C12 C11 C10 CONECT C12 4 C9 H121 H122 H123 CONECT C11 4 C9 H111 H112 H113 CONECT C10 4 C9 H101 H102 H103 CONECT N 3 C C1 H CONECT C1 3 N C8 C2 CONECT C8 3 C1 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C3 N2 CONECT C3 3 C6 C2 N1 CONECT C2 3 C1 C3 H2 CONECT N2 2 C6 C5 CONECT C5 3 N2 C4 H5 CONECT C4 3 C5 N1 H4 CONECT N1 2 C3 C4 CONECT H3 1 N3 CONECT H 1 N CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 END HET Z0O 34 HETNAM Z0O 1-(TERT-BUTYL)-3-(QUINOXALIN-6-YL)UREA FORMUL Z0O C13 H16 N4 O1 RESIDUE Z0P 112 CONECT O1 2 C1 H1O CONECT C1 4 O1 C2 H11 H12 CONECT O2 2 C3 C4 CONECT C2 4 C1 O3 C3 H21 CONECT O3 2 C2 C20 CONECT C3 4 O2 C2 H31 H32 CONECT O4 1 C20 CONECT C4 3 O2 O5 C5 CONECT O5 1 C4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT C20 3 O3 O4 C21 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 H371 H372 H373 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H1O 1 O1 END HET Z0P 112 HETNAM Z0P (2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (11Z)-oct HETNAM 2 Z0P adec-11-enoate FORMUL Z0P C37 H70 O5 RESIDUE Z0W 20 CONECT C2 3 N3 N1 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 N2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 C7 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C12 3 C7 C11 N2 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT N2 3 C5 C12 HN2 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 END HET Z0W 20 HETNAM Z0W 5H-pyrimido[5,4-b]indole FORMUL Z0W C10 H7 N3 RESIDUE Z10 38 CONECT F15 1 C14 CONECT C14 3 F15 C13 C7 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C11 C10 C7 CONECT C10 3 C8 C21 C17 CONECT C21 3 C10 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C10 C18 H17 CONECT C7 3 C14 C8 C5 CONECT C5 3 C7 O6 N4 CONECT O6 1 C5 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 C16 B H3 CONECT C16 4 C3 H161 H162 H163 CONECT B 4 C3 O1 O2 OXT CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT OXT 2 B HXT CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H4 1 N4 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H1 1 O1 CONECT H2 1 O2 CONECT HXT 1 OXT END HET Z10 38 HETNAM Z10 [(1S)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl] HETNAM 2 Z10 -trihydroxy-boron FORMUL Z10 C15 H16 B1 F1 N1 O4 1- RESIDUE Z12 43 CONECT CL32 1 C31 CONECT C31 3 CL32 C30 C25 CONECT C30 3 C31 C28 H30 CONECT C28 3 C30 CL29 C27 CONECT CL29 1 C28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C31 C26 S20 CONECT S20 4 C25 O21 O22 N23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT N23 3 S20 C13 HN23 CONECT C13 3 N23 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL16 C17 CONECT CL16 1 C15 CONECT C17 3 C15 C18 O11 CONECT C18 3 C17 CL19 C12 CONECT CL19 1 C18 CONECT C12 3 C13 C18 H12 CONECT O11 2 C17 C8 CONECT C8 3 O11 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C5 CONECT C5 3 C6 N10 C4 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H26 1 C26 CONECT HN23 1 N23 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H7 1 C7 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 END HET Z12 43 HETNAM Z12 2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl HETNAM 2 Z12 ]benzenesulfonamide FORMUL Z12 C21 H12 Cl4 N2 O3 S1 RESIDUE Z13 34 CONECT F2 1 C16 CONECT F3 1 C16 CONECT F4 1 C16 CONECT C1 4 N1 C5 H1 H2 CONECT N1 2 C1 C2 CONECT C2 3 N1 H5 C3 CONECT C4 3 C5 C8 H8 CONECT C5 3 C1 C4 C6 CONECT C6 3 C5 C7 H9 CONECT C7 3 C6 C15 H10 CONECT C8 3 C4 C15 H11 CONECT C15 3 C7 C8 C16 CONECT C16 4 F2 F3 F4 C15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H5 1 C2 CONECT H8 1 C4 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT C3 3 C2 C9 C13 CONECT C9 3 C3 C10 H3 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H6 CONECT C13 3 C3 C12 H7 CONECT C14 4 C11 F6 F5 F1 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H6 1 C12 CONECT H7 1 C13 CONECT F6 1 C14 CONECT F5 1 C14 CONECT F1 1 C14 END HET Z13 34 HETNAM Z13 (E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl HETNAM 2 Z13 )phenyl]methanimine FORMUL Z13 C16 H11 F6 N1 RESIDUE Z14 50 CONECT N01 3 C11 C16 HN01 CONECT N02 3 C15 HN02 HN0A CONECT N03 2 C18 C19 CONECT N04 2 C19 C20 CONECT N05 3 C13 C21 C23 CONECT N06 3 C25 HN06 HN0B CONECT N07 3 C19 HN07 HN0C CONECT N08 3 C14 O27 O28 CONECT C09 3 C10 C14 H09 CONECT C10 3 C09 C11 C15 CONECT C11 3 N01 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 N05 C12 C14 CONECT C14 3 N08 C09 C13 CONECT C15 3 N02 C10 O26 CONECT C16 4 N01 C17 H16 H16A CONECT C17 3 C16 C18 C20 CONECT C18 3 N03 C17 H18 CONECT C19 3 N03 N04 N07 CONECT C20 3 N04 C17 H20 CONECT C21 4 N05 C22 H21 H21A CONECT C22 4 C21 C25 H22 H22A CONECT C23 4 N05 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N06 C22 C24 H25 CONECT O26 1 C15 CONECT O27 1 N08 CONECT O28 1 N08 CONECT HN01 1 N01 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT HN06 1 N06 CONECT HN0B 1 N06 CONECT HN07 1 N07 CONECT HN0C 1 N07 CONECT H09 1 C09 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 END HET Z14 50 HETNAM Z14 4-(4-aminopiperidin-1-yl)-2-{[(2-aminopyrimidin-5-yl)me HETNAM 2 Z14 thyl]amino}-5-nitrobenzamide FORMUL Z14 C17 H22 N8 O3 RESIDUE Z15 35 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C1' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 CL5 C6 CONECT CL5 1 C5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C2 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET Z15 35 HETNAM Z15 (1S)-1,5-anhydro-1-(4-chloro-2,5-dihydroxyphenyl)-D-glu HETNAM 2 Z15 citol FORMUL Z15 C12 H15 Cl1 O7 RESIDUE Z16 35 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C1' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL6 CONECT CL6 1 C6 CONECT C1' 4 C2 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET Z16 35 HETNAM Z16 (1S)-1,5-anhydro-1-(3-chloro-2,5-dihydroxyphenyl)-D-glu HETNAM 2 Z16 citol FORMUL Z16 C12 H15 Cl1 O7 RESIDUE Z17 33 CONECT C1 4 C2 C11 H1 H2 CONECT C2 3 C1 O2 O4 CONECT C3 3 C5 O1 C9 CONECT N1 3 C7 H3 H4 CONECT N2 3 C7 C10 H5 CONECT C4 4 N5 H6 H7 H8 CONECT C5 3 C3 N3 C11 CONECT C6 4 C11 H9 H10 H11 CONECT O1 1 C3 CONECT N3 2 C5 N5 CONECT O2 1 C2 CONECT C7 3 N1 N2 N4 CONECT O3 1 C10 CONECT N4 2 C7 C8 CONECT O4 2 C2 H13 CONECT C8 3 N4 C9 N5 CONECT C9 3 C3 C8 C10 CONECT N5 3 C4 N3 C8 CONECT C10 3 N2 O3 C9 CONECT C11 4 C1 C5 C6 H14 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 N2 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H13 1 O4 CONECT H14 1 C11 END HET Z17 33 HETNAM Z17 (3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropy HETNAM 2 Z17 rimido[4,5-c]pyridazin-3-yl)butanoic acid FORMUL Z17 C11 H13 N5 O4 RESIDUE Z18 62 CONECT N 3 C13 C14 C15 CONECT C1 3 C2 C21 H1 CONECT O1 2 C5 C8 CONECT C2 3 C1 C3 H2 CONECT O2 1 C8 CONECT C3 4 C2 C4 C5 H3 CONECT O3 2 C11 C12 CONECT C4 4 C3 H4 H4A H4B CONECT O4 1 C12 CONECT C5 4 O1 C3 C6 H5 CONECT O5 1 C21 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 H7 H7A H7B CONECT C8 3 O1 O2 C9 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 O3 C9 C16 H11 CONECT C12 3 O3 O4 C13 CONECT C13 4 N C12 H13 H13A CONECT C14 4 N H14 H14A H14B CONECT C15 4 N H15 H15A H15B CONECT C16 4 C11 C17 C18 H16 CONECT C17 4 C16 H17 H17A H17B CONECT C18 4 C16 C19 H18 H18A CONECT C19 4 C18 C20 C21 H19 CONECT C20 4 C19 H20 H20A H20B CONECT C21 3 C1 O5 C19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET Z18 62 HETNAM Z18 (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl- HETNAM 2 Z18 2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate FORMUL Z18 C21 H35 N1 O5 RESIDUE Z19 21 CONECT N1 2 N2 C5 CONECT N2 3 N1 C3 HN2 CONECT C3 3 N2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 N7 O9 CONECT N7 3 C6 N8 HN7 CONECT N8 3 N7 HN8 HN8A CONECT O9 1 C6 CONECT C10 3 C3 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C4 C12 H13 CONECT HN2 1 N2 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET Z19 21 HETNAM Z19 1H-indazole-3-carbohydrazide FORMUL Z19 C8 H8 N4 O1 RESIDUE Z20 35 CONECT O24 1 N22 CONECT N22 3 O24 O23 C18 CONECT O23 1 N22 CONECT C18 3 N22 C17 C19 CONECT C17 3 C18 O25 C16 CONECT O25 2 C17 H1 CONECT C16 3 C17 C15 H2 CONECT C15 3 C16 C14 H3 CONECT C19 3 C18 C14 H4 CONECT C14 3 C15 C19 C13 CONECT C13 3 C14 C11 H5 CONECT C11 3 C13 C10 S12 CONECT C10 3 C11 O21 N9 CONECT O21 1 C10 CONECT N9 3 C10 C8 H14 CONECT S12 2 C11 C8 CONECT C8 3 N9 S12 N7 CONECT N7 2 C8 C2 CONECT C2 3 N7 C3 C1 CONECT C3 3 C2 CL1 C4 CONECT CL1 1 C3 CONECT C4 3 C3 C5 H10 CONECT C5 3 C4 C6 H11 CONECT C6 3 C5 C1 H12 CONECT C1 3 C2 C6 H13 CONECT H1 1 O25 CONECT H2 1 C16 CONECT H3 1 C15 CONECT H4 1 C19 CONECT H5 1 C13 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C1 CONECT H14 1 N9 END HET Z20 35 HETNAM Z20 (2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-nitrob HETNAM 2 Z20 enzylidene)-1,3-thiazolidin-4-one FORMUL Z20 C16 H10 Cl1 N3 O4 S1 RESIDUE Z21 27 CONECT BR 1 C CONECT C 3 BR C1 N CONECT C1 3 C C2 H1 CONECT C2 3 C1 N2 C3 CONECT N2 3 C2 C6 C5 CONECT C6 4 N2 C7 H61C H62C CONECT C7 4 C6 H71C H72C H73C CONECT C5 3 N2 N1 C8 CONECT N1 2 C5 C3 CONECT C3 3 C2 N1 C4 CONECT C4 3 C3 N H4 CONECT N 2 C C4 CONECT C8 3 C5 C9 N3 CONECT C9 3 C8 N5 N4 CONECT N5 3 C9 H51N H52N CONECT N4 2 C9 O CONECT O 2 N4 N3 CONECT N3 2 C8 O CONECT H1 1 C1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H4 1 C4 CONECT H51N 1 N5 CONECT H52N 1 N5 END HET Z21 27 HETNAM Z21 4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5 HETNAM 2 Z21 -oxadiazol-3-amine FORMUL Z21 C10 H9 Br1 N6 O1 RESIDUE Z22 12 CONECT S 2 S2 C CONECT S2 4 S O1 O2 C2 CONECT C 4 S H HA HB CONECT O1 1 S2 CONECT O2 1 S2 CONECT C2 4 S2 H2 H3 H4 CONECT H 1 C CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C2 CONECT HA 1 C CONECT HB 1 C END HET Z22 12 HETSYN Z22 S-Methyl methanethiosulfonate HETNAM Z22 S-methyl methanesulfonothioate FORMUL Z22 C2 H6 O2 S2 RESIDUE Z23 48 CONECT C1 3 C2 C6 H29 CONECT C2 3 C1 C3 C23 CONECT C3 3 C2 C4 H30 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H31 CONECT C6 3 C1 C5 H32 CONECT O7 2 C4 C8 CONECT C8 3 O7 N9 C11 CONECT N9 2 C8 C10 CONECT C10 3 N9 C13 O14 CONECT C11 3 C8 C12 F26 CONECT C12 3 C11 C13 C27 CONECT C13 3 C10 C12 F28 CONECT O14 2 C10 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 H33 CONECT C17 3 C16 C18 H34 CONECT C18 3 C17 C19 H35 CONECT C19 3 C18 C20 C21 CONECT C20 3 C15 C19 H36 CONECT C21 3 C19 N22 N38 CONECT N22 3 C21 H39 H46 CONECT C23 3 C2 N24 N25 CONECT N24 3 C23 H40 H48 CONECT N25 3 C23 H41 H47 CONECT F26 1 C11 CONECT C27 4 C12 H42 H43 H44 CONECT F28 1 C13 CONECT N38 3 C21 H49 H50 CONECT H29 1 C1 CONECT H30 1 C3 CONECT H31 1 C5 CONECT H32 1 C6 CONECT H33 1 C16 CONECT H34 1 C17 CONECT H35 1 C18 CONECT H36 1 C20 CONECT H39 1 N22 CONECT H46 1 N22 CONECT H40 1 N24 CONECT H48 1 N24 CONECT H41 1 N25 CONECT H47 1 N25 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C27 CONECT H49 1 N38 CONECT H50 1 N38 END HET Z23 48 HETSYN Z23 ZK-805623 HETNAM Z23 DI[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE FORMUL Z23 C20 H19 F2 N5 O2 2+ RESIDUE Z25 27 CONECT O3 1 C9 CONECT C9 3 O3 O4 C8 CONECT O4 2 C9 H1 CONECT C8 4 C9 C7 H2 H3 CONECT C7 4 C8 C5 H4 H5 CONECT C5 3 C7 C6 N4 CONECT C6 3 C5 O2 C3 CONECT O2 1 C6 CONECT C3 3 C6 C4 C2 CONECT C4 3 C3 O1 N1 CONECT O1 1 C4 CONECT N4 2 C5 N3 CONECT N3 3 N4 C2 H6 CONECT C2 3 C3 N3 N2 CONECT N2 2 C2 C1 CONECT C1 3 N2 N5 N1 CONECT N5 3 C1 H7 H8 CONECT N1 3 C4 C1 H9 CONECT H1 1 O4 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H7 1 N5 CONECT H8 1 N5 CONECT H9 1 N1 CONECT H6 1 N3 END HET Z25 27 HETNAM Z25 3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]p HETNAM 2 Z25 yridazin-3-yl)propanoic acid FORMUL Z25 C9 H9 N5 O4 RESIDUE Z27 43 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 S11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C6 CONECT C5 3 S1 C4 C9 CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C8 CL10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C5 C8 H9 CONECT CL10 1 C7 CONECT S11 2 C2 C17 CONECT C12 3 C13 C18 H12 CONECT C13 3 C12 C14 N22 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 CL16 C17 CONECT CL16 1 C15 CONECT C17 3 S11 C15 C18 CONECT C18 3 C12 C17 H18 CONECT S19 4 O20 O21 N22 C24 CONECT O20 1 S19 CONECT O21 1 S19 CONECT N22 3 C13 S19 HN22 CONECT C24 3 S19 C25 C33 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 C32 CONECT C28 4 C27 F29 F30 F31 CONECT F29 1 C28 CONECT F30 1 C28 CONECT F31 1 C28 CONECT C32 3 C27 C33 H32 CONECT C33 3 C24 C32 CL34 CONECT CL34 1 C33 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT HN22 1 N22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H32 1 C32 END HET Z27 43 HETNAM Z27 2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl HETNAM 2 Z27 )sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide FORMUL Z27 C20 H10 Cl3 F3 N2 O2 S3 RESIDUE Z2M 28 CONECT C 3 O C12 H CONECT N 2 N1 C4 CONECT O 2 C C1 CONECT C1 3 O C2 C11 CONECT N1 3 N C5 HN1 CONECT C2 3 C1 C3 C7 CONECT N2 2 C5 C6 CONECT C3 3 C2 C4 C5 CONECT C4 3 N C3 C8 CONECT C5 3 N1 N2 C3 CONECT C6 3 N2 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C4 C9 C10 H8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C8 C9 H10 H10A CONECT C11 3 C1 C12 H11 CONECT C12 3 C C11 H12 CONECT H 1 C CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET Z2M 28 HETNAM Z2M 3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine FORMUL Z2M C13 H11 N3 O1 RESIDUE Z2T 38 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C1' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL6 CONECT CL6 1 C6 CONECT C7 4 O4 H7 H7A H7B CONECT C1' 4 C2 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET Z2T 38 HETNAM Z2T (1S)-1,5-anhydro-1-(3-chloro-2-hydroxy-5-methoxyphenyl) HETNAM 2 Z2T -D-glucitol FORMUL Z2T C13 H17 Cl1 O7 RESIDUE Z30 37 CONECT N1 2 N2 C13 CONECT N2 3 N1 C3 HN2 CONECT C3 3 N2 C4 C12 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 C11 H6 CONECT C7 4 C6 C8 C9 C10 CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C7 H9 H9A H9B CONECT C10 4 C7 H10 H10A H10B CONECT C11 4 C6 C12 H11 H11A CONECT C12 3 C3 C11 C13 CONECT C13 3 N1 C12 C14 CONECT C14 3 C13 N15 O17 CONECT N15 3 C14 N16 HN15 CONECT N16 3 N15 HN16 HN1A CONECT O17 1 C14 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN15 1 N15 CONECT HN16 1 N16 CONECT HN1A 1 N16 END HET Z30 37 HETNAM Z30 (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carb HETNAM 2 Z30 ohydrazide FORMUL Z30 C12 H20 N4 O1 RESIDUE Z31 37 CONECT C1 3 C2 H1 H1A CONECT C2 3 C1 C3 H2 CONECT C3 4 C2 N4 H3 H3A CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 S6 N9 CONECT S6 2 C5 C7 CONECT C7 3 S6 C8 C11 CONECT C8 3 C7 N9 N10 CONECT N9 2 C5 C8 CONECT N10 3 C8 HN10 HN1A CONECT C11 3 C7 C12 O22 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C14 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C15 C20 H21 CONECT O22 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN4 1 N4 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET Z31 37 HETNAM Z31 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naph HETNAM 2 Z31 thalen-2-yl)methanone FORMUL Z31 C17 H15 N3 O1 S1 RESIDUE Z34 62 CONECT C1 3 F1 C2 C6 CONECT F1 1 C1 CONECT C2 3 C1 C3 N31 CONECT C3 3 C2 F2 C4 CONECT F2 1 C3 CONECT C4 3 C3 N5 O2 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 O1 CONECT O11 2 C16 H11 CONECT O1 2 C6 C11 CONECT C11 3 O1 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 O11 C11 C15 CONECT C17 3 C13 N11 N12 CONECT N11 2 C17 H111 CONECT N12 3 C17 H121 H122 CONECT O2 2 C4 C21 CONECT C21 3 O2 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 3 C25 N21 N22 CONECT N21 3 C27 C30 C28 CONECT C30 4 N21 H301 H302 H303 CONECT N22 2 C27 C29 CONECT C28 4 N21 C29 H281 H282 CONECT C29 4 N22 C28 H291 H292 CONECT N31 3 C2 C32 C36 CONECT C32 4 N31 C33 H321 H322 CONECT C33 3 C32 O34 O35 CONECT O34 1 C33 CONECT O35 2 C33 H35 CONECT C36 4 N31 H361 H362 H363 CONECT H11 1 O11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H111 1 N11 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H35 1 O35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET Z34 62 HETNAM Z34 N-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-3,5-DIFL HETNAM 2 Z34 UORO-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOX HETNAM 3 Z34 Y]PYRIDIN-4-YL]-N-METHYLGLYCINE FORMUL Z34 C25 H24 F2 N6 O5 RESIDUE Z3E 30 CONECT C 3 O CA OXT CONECT N 3 CA H2 H CONECT O 1 C CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 OG1 H7 H7A CONECT CA 4 C N CB HA CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 C7 CB CONECT CG2 4 CB HG2 HG2A HG2B CONECT OXT 2 C HXT CONECT H2 1 N CONECT H 1 N CONECT H8 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HA 1 CA CONECT HB 1 CB CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HXT 1 OXT END HET Z3E 30 HETNAM Z3E O-benzyl-L-threonine FORMUL Z3E C11 H15 N1 O3 RESIDUE Z3R 26 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C1 C5 H6 CONECT N7 2 C5 C8 CONECT C8 3 N7 S9 C10 CONECT S9 2 C4 C8 CONECT C10 3 C8 C11 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 S13 S15 CONECT S13 2 C12 C14 CONECT C14 3 C10 S13 H14 CONECT S15 4 C12 O16 O17 N18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT N18 3 S15 H181 H182 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H181 1 N18 CONECT H182 1 N18 END HET Z3R 26 HETNAM Z3R 4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide FORMUL Z3R C11 H8 N2 O2 S3 RESIDUE Z46 34 CONECT N1 2 N2 C5 CONECT N2 3 N1 C3 HN2 CONECT C3 3 N2 C4 C10 CONECT C4 3 C3 C5 C13 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 N7 O9 CONECT N7 3 C6 N8 HN7 CONECT N8 3 N7 HN8 HN8A CONECT O9 1 C6 CONECT C10 4 C3 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C14 H12 CONECT C13 4 C4 C12 H13 H13A CONECT C14 4 C12 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 H16 H16A H16B CONECT HN2 1 N2 CONECT HN7 1 N7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET Z46 34 HETNAM Z46 (5R)-5-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohyd HETNAM 2 Z46 razide FORMUL Z46 C11 H18 N4 O1 RESIDUE Z48 54 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C14 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N13 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT N13 2 C5 C14 CONECT C14 3 C2 N13 C15 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 N17 H16 CONECT N17 3 C16 C19 HN17 CONECT C19 3 N17 C20 C21 CONECT C20 3 C15 C19 H20 CONECT C21 3 C19 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C26 C28 H24 CONECT C26 4 C24 O27 H26 H26A CONECT O27 2 C26 HO27 CONECT C28 3 C24 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO27 1 O27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT HN17 1 N17 END HET Z48 54 HETNAM Z48 N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenyla HETNAM 2 Z48 mino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide FORMUL Z48 C24 H23 N5 O2 RESIDUE Z57 35 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C1' CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 3 C4 BR5 C6 CONECT BR5 1 C5 CONECT C6 3 C1 C5 H6 CONECT C1' 4 C2 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' END HET Z57 35 HETNAM Z57 (1S)-1,5-anhydro-1-(4-bromo-2,5-dihydroxyphenyl)-D-gluc HETNAM 2 Z57 itol FORMUL Z57 C12 H15 Br1 O7 RESIDUE Z59 48 CONECT C1 3 N2 C3 O11 CONECT N2 3 C1 C5 C20 CONECT C3 4 C1 C4 O17 H3 CONECT C4 4 C3 C6 O19 H4 CONECT C5 4 N2 C7 C23 H5 CONECT C6 3 C4 N8 O14 CONECT C7 3 C5 C12 C24 CONECT N8 3 C6 C18 HN8 CONECT S9 2 C10 C13 CONECT C10 3 S9 C15 C18 CONECT O11 1 C1 CONECT C12 3 C7 C21 H12 CONECT C13 3 S9 C16 H13 CONECT O14 1 C6 CONECT C15 3 C10 C16 H15 CONECT C16 3 C13 C15 H16 CONECT O17 2 C3 HO17 CONECT C18 4 N8 C10 H18 H18A CONECT O19 2 C4 HO19 CONECT C20 4 N2 C25 H20 H20A CONECT C21 3 C12 C27 H21 CONECT C23 4 C5 C25 H23 H23A CONECT C24 3 C7 C26 H24 CONECT C25 4 C20 C23 H25 H25A CONECT C26 3 C24 C27 H26 CONECT C27 3 C21 C26 H27 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO19 1 O19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET Z59 48 HETNAM Z59 (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin- HETNAM 2 Z59 1-yl]-N-(thiophen-2-ylmethyl)butanamide FORMUL Z59 C19 H22 N2 O4 S1 RESIDUE Z5A 81 CONECT N1T 3 C2T C6T C1' CONECT C2T 3 N1T O2T N3T CONECT O2T 1 C2T CONECT N3T 3 C2T C4T H3T CONECT C4T 3 N3T O4T C5T CONECT O4T 1 C4T CONECT C5T 3 C4T C6T C7T CONECT C6T 3 N1T C5T H6T CONECT C7T 4 C5T H7T1 H7T2 H7T3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' NA3 H3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 N1T O4' C2' H1' CONECT NA3 2 C3' N3B CONECT N3B 2 NA3 N3C CONECT N3C 1 N3B CONECT PA 4 O5' O1P O2P OPA CONECT O1P 1 PA CONECT O2P 1 PA CONECT OPA 2 PA PB CONECT PB 4 OPA O3P O4P OPB CONECT O3P 1 PB CONECT O4P 1 PB CONECT OPB 2 PB PC CONECT PC 4 OPB O5P O6P OPC CONECT O5P 1 PC CONECT O6P 1 PC CONECT OPC 2 PC PD CONECT PD 4 OPC O7P O8P OPD CONECT O7P 1 PD CONECT O8P 1 PD CONECT OPD 2 PD PE CONECT PE 4 OPD O9P OAP O5B CONECT O9P 1 PE CONECT OAP 1 PE CONECT O5B 2 PE C5B CONECT C5B 4 O5B C4B H5A1 H5A2 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3' C2B H3B CONECT O3' 2 C3B HO'3 CONECT C2B 4 C3B O2' C1B H2' CONECT O2' 2 C2B HO'2 CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H6A1 H6A2 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT H3T 1 N3T CONECT H6T 1 C6T CONECT H7T1 1 C7T CONECT H7T2 1 C7T CONECT H7T3 1 C7T CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO'3 1 O3' CONECT H2' 1 C2B CONECT HO'2 1 O2' CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H2A 1 C2A END HET Z5A 81 HETNAM Z5A P1-(5'-ADENOSYL)P5-(5'-(3'AZIDO-3'-DEOXYTHYMIDYL))PENTA HETNAM 2 Z5A PHOSPHATE FORMUL Z5A C20 H24 N10 O22 P5 5- RESIDUE Z5K 40 CONECT O01 1 S02 CONECT S02 4 O01 N03 C11 O21 CONECT N03 3 S02 C04 H03 CONECT C04 4 N03 C05 H041 H042 CONECT C05 4 C04 N06 H051 H052 CONECT N06 3 C05 C07 C09 CONECT C07 4 N06 C08 H071 H072 CONECT C08 4 C07 H081 H082 H083 CONECT C09 4 N06 C10 H091 H092 CONECT C10 4 C09 H101 H102 H103 CONECT C11 3 S02 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C13 F15 F16 F17 CONECT F15 1 C14 CONECT F16 1 C14 CONECT F17 1 C14 CONECT C18 3 C13 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C19 H20 CONECT O21 1 S02 CONECT H03 1 N03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H19 1 C19 END HET Z5K 40 HETNAM Z5K N-[2-(diethylamino)ethyl]-3-(trifluoromethyl)benzenesul HETNAM 2 Z5K fonamide FORMUL Z5K C13 H19 F3 N2 O2 S1 RESIDUE Z5P 24 CONECT N13 3 C12 H131 H132 CONECT C10 3 C9 C11 H10 CONECT N4 3 C6 C3 N5 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 N4 C7 C11 CONECT C3 3 N4 C2 H3 CONECT C12 4 N13 C11 H121 H122 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 N5 H1 CONECT C11 3 C10 C6 C12 CONECT N5 2 N4 C1 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET Z5P 24 HETNAM Z5P 1-[2-(1H-pyrazol-1-yl)phenyl]methanamine FORMUL Z5P C10 H11 N3 RESIDUE Z60 28 CONECT CL 1 C15 CONECT N1 2 C2 C9 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 H1N3 H2N3 CONECT C4 3 C2 C5 S8 CONECT C5 3 C4 C6 O7 CONECT C6 3 C5 S14 C17 CONECT O7 1 C5 CONECT S8 2 C4 C9 CONECT C9 3 N1 S8 N10 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 H111 H211 CONECT C12 3 C11 C13 H112 CONECT C13 3 C12 H113 H213 CONECT S14 2 C6 C15 CONECT C15 3 CL S14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C6 C16 H17 CONECT H1N3 1 N3 CONECT H2N3 1 N3 CONECT HN10 1 N10 CONECT H111 1 C11 CONECT H211 1 C11 CONECT H112 1 C12 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 END HET Z60 28 HETNAM Z60 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-ch HETNAM 2 Z60 lorothiophen-2-yl)methanone FORMUL Z60 C11 H10 Cl1 N3 O1 S2 RESIDUE Z62 33 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 N19 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 H18 H18A CONECT N19 3 C8 O20 O21 CONECT O20 1 N19 CONECT O21 1 N19 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET Z62 33 HETNAM Z62 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-ni HETNAM 2 Z62 trophenyl)methanone FORMUL Z62 C13 H12 N4 O3 S1 RESIDUE Z63 30 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 H18 H18A CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET Z63 30 HETNAM Z63 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyri HETNAM 2 Z63 din-4-yl)methanone FORMUL Z63 C12 H12 N4 O1 S1 RESIDUE Z64 47 CONECT C1 3 C6 N2 N10 CONECT C3 3 N2 N4 H3 CONECT C5 3 C6 N4 N9 CONECT C6 3 C1 C5 N7 CONECT N2 2 C1 C3 CONECT C8 3 N9 N7 H8 CONECT C11 4 N10 H11 H11A H11B CONECT C12 4 C13 N10 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT N10 3 C1 C11 C12 CONECT N4 2 C3 C5 CONECT N9 2 C5 C8 CONECT N7 3 C6 C8 HN7 CONECT C16 3 C15 C20 C17 CONECT C20 3 C16 C21 N19 CONECT C21 4 C20 H21 H21A H21B CONECT C17 3 C16 N18 C22 CONECT N18 3 C17 N19 HN18 CONECT N19 2 C20 N18 CONECT C22 3 C17 O23 C26 CONECT O23 2 C22 C24 CONECT C24 3 O23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C22 C25 H26 CONECT H3 1 C3 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN7 1 N7 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN18 1 N18 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET Z64 47 HETNAM Z64 N-[4-(5-furan-2-yl-3-methyl-1H-pyrazol-4-yl)butyl]-N-me HETNAM 2 Z64 thyl-7H-purin-6-amine FORMUL Z64 C18 H21 N7 O1 RESIDUE Z67 41 CONECT C1 3 C2 S5 C6 CONECT C2 3 C1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 N8 CONECT S5 2 C1 C4 CONECT C6 3 C1 O9 N20 CONECT N7 3 C2 HN7 HN7A CONECT N8 3 C4 C13 HN8 CONECT O9 1 C6 CONECT C10 3 C11 C15 S16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 N8 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT S16 4 C10 O17 N18 O19 CONECT O17 1 S16 CONECT N18 3 S16 HN18 HN1A CONECT O19 1 S16 CONECT N20 3 C6 C24 HN20 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 F28 CONECT C24 3 N20 C23 C25 CONECT C25 3 C24 C26 F27 CONECT C26 3 C21 C25 H26 CONECT F27 1 C25 CONECT F28 1 C23 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H26 1 C26 END HET Z67 41 HETNAM Z67 4-amino-N-(2,6-difluorophenyl)-2-[(4-sulfamoylphenyl)am HETNAM 2 Z67 ino]-1,3-thiazole-5-carboxamide FORMUL Z67 C16 H13 F2 N5 O3 S2 RESIDUE Z68 42 CONECT C1 3 C2 C6 H1 CONECT N1 3 O1 C2 O2 CONECT O1 1 N1 CONECT S1 2 C8 C10 CONECT C2 3 C1 N1 C3 CONECT N2 2 C9 C10 CONECT O2 1 N1 CONECT C3 3 C2 C4 H3 CONECT N3 3 C10 C11 HN3 CONECT O3 1 C7 CONECT C4 3 C3 C5 C7 CONECT N4 3 C9 H1N4 H2N4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 O3 C4 C8 CONECT C8 3 S1 C7 C9 CONECT C9 3 N2 N4 C8 CONECT C10 3 S1 N2 N3 CONECT C11 4 N3 C12 C16 H11 CONECT C12 4 C11 C13 H112 H212 CONECT C13 4 C12 C14 H113 H213 CONECT C14 4 C13 C15 H114 H214 CONECT C15 4 C14 C16 H115 H215 CONECT C16 4 C11 C15 H116 H216 CONECT H1 1 C1 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H1N4 1 N4 CONECT H2N4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H112 1 C12 CONECT H212 1 C12 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 END HET Z68 42 HETNAM Z68 [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](3-nitrop HETNAM 2 Z68 henyl)methanone FORMUL Z68 C16 H18 N4 O3 S1 RESIDUE Z69 238 CONECT O47 1 P46 CONECT P46 4 O47 O48 O49 O45 CONECT O48 2 P46 HO48 CONECT O49 2 P46 C50 CONECT C50 4 O49 C51 H50 H50A CONECT C51 4 C50 O52 C97 H51 CONECT O52 2 C51 C53 CONECT C53 4 O52 O54 C55 H53 CONECT O54 2 C53 HO54 CONECT C55 4 C53 C56 H55 H55A CONECT C56 4 C55 C57 H56 H56A CONECT C57 4 C56 C58 H57 H57A CONECT C58 4 C57 C59 H58 H58A CONECT C59 4 C58 C60 H59 H59A CONECT C60 4 C59 C61 H60 H60A CONECT C61 4 C60 C62 H61 H61A CONECT C62 4 C61 C63 H62 H62A CONECT C63 4 C62 C64 H63 H63A CONECT C64 4 C63 C65 H64 H64A CONECT C65 4 C64 C66 H65 H65A CONECT C66 4 C65 C67 H66 H66A CONECT C67 4 C66 C68 H67 H67A CONECT C68 4 C67 C69 H68 H68A CONECT C69 4 C68 H69 H69A H69B CONECT C97 4 C51 O70 H97 H97A CONECT O70 2 C97 C71 CONECT C71 4 O70 O72 C73 H71 CONECT O72 2 C71 HO72 CONECT C73 4 C71 C74 H73 H73A CONECT C74 4 C73 C75 H74 H74A CONECT C75 4 C74 C76 H75 H75A CONECT C76 4 C75 C77 H76 H76A CONECT C77 4 C76 C78 H77 H77A CONECT C78 4 C77 C79 H78 H78A CONECT C79 4 C78 C80 H79 H79A CONECT C80 4 C79 C81 H80 H80A CONECT C81 4 C80 C82 C83 H81 CONECT C82 4 C81 H82 H82A H82B CONECT C83 4 C81 C84 H83 H83A CONECT C84 4 C83 C85 H84 H84A CONECT C85 4 C84 C86 H85 H85A CONECT C86 4 C85 C87 H86 H86A CONECT C87 4 C86 C88 H87 H87A CONECT C88 4 C87 C89 H88 H88A CONECT C89 4 C88 C90 H89 H89A CONECT C90 4 C89 H90 H90A H90B CONECT O45 2 P46 C44 CONECT C44 4 O45 C24 C31 H44 CONECT C24 4 C44 C25 O23 H24 CONECT C25 4 C24 O26 C27 H25 CONECT O26 2 C25 HO26 CONECT C27 4 C25 O28 C29 H27 CONECT O28 2 C27 HO28 CONECT C29 4 C27 O30 C31 H29 CONECT O30 2 C29 HO30 CONECT C31 4 C44 C29 O32 H31 CONECT O32 2 C31 C33 CONECT C33 4 O32 O34 C42 H33 CONECT O34 2 C33 C35 CONECT C35 4 O34 C36 C38 H35 CONECT C36 4 C35 O37 H36 H36A CONECT O37 2 C36 HO37 CONECT C38 4 C35 O39 C40 H38 CONECT O39 2 C38 HO39 CONECT C40 4 C38 O41 C42 H40 CONECT O41 2 C40 HO41 CONECT C42 4 C33 C40 O43 H42 CONECT O43 2 C42 HO43 CONECT O23 2 C24 C22 CONECT C22 4 O23 C91 O21 H22 CONECT C91 4 C22 O92 C93 H91 CONECT O92 2 C91 HO92 CONECT C93 4 C91 O94 C95 H93 CONECT O94 2 C93 HO94 CONECT C95 4 C93 O96 C20 H95 CONECT O96 2 C95 HO96 CONECT C20 4 C95 O21 C19 H20 CONECT O21 2 C22 C20 CONECT C19 4 C20 O18 H19 H19A CONECT O18 2 C19 C16 CONECT C16 4 O18 O17 C15 H16 CONECT O17 2 C16 HO17 CONECT C15 4 C16 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 4 C14 C12 H13 H13A CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C10 H11 H11A CONECT C10 4 C11 C09 H10 H10A CONECT C09 4 C10 C08 H09 H09A CONECT C08 4 C09 C07 H08 H08A CONECT C07 4 C08 C06 H07 H07A CONECT C06 4 C07 C05 H06 H06A CONECT C05 4 C06 C04 H05 H05A CONECT C04 4 C05 C03 H04 H04A CONECT C03 4 C04 C02 H03 H03A CONECT C02 4 C03 C01 H02 H02A CONECT C01 4 C02 H01 H01A H01B CONECT HO48 1 O48 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H53 1 C53 CONECT HO54 1 O54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H67 1 C67 CONECT H67A 1 C67 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H69B 1 C69 CONECT H97 1 C97 CONECT H97A 1 C97 CONECT H71 1 C71 CONECT HO72 1 O72 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H74 1 C74 CONECT H74A 1 C74 CONECT H75 1 C75 CONECT H75A 1 C75 CONECT H76 1 C76 CONECT H76A 1 C76 CONECT H77 1 C77 CONECT H77A 1 C77 CONECT H78 1 C78 CONECT H78A 1 C78 CONECT H79 1 C79 CONECT H79A 1 C79 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H81 1 C81 CONECT H82 1 C82 CONECT H82A 1 C82 CONECT H82B 1 C82 CONECT H83 1 C83 CONECT H83A 1 C83 CONECT H84 1 C84 CONECT H84A 1 C84 CONECT H85 1 C85 CONECT H85A 1 C85 CONECT H86 1 C86 CONECT H86A 1 C86 CONECT H87 1 C87 CONECT H87A 1 C87 CONECT H88 1 C88 CONECT H88A 1 C88 CONECT H89 1 C89 CONECT H89A 1 C89 CONECT H90 1 C90 CONECT H90A 1 C90 CONECT H90B 1 C90 CONECT H44 1 C44 CONECT H24 1 C24 CONECT H25 1 C25 CONECT HO26 1 O26 CONECT H27 1 C27 CONECT HO28 1 O28 CONECT H29 1 C29 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT HO37 1 O37 CONECT H38 1 C38 CONECT HO39 1 O39 CONECT H40 1 C40 CONECT HO41 1 O41 CONECT H42 1 C42 CONECT HO43 1 O43 CONECT H22 1 C22 CONECT H91 1 C91 CONECT HO92 1 O92 CONECT H93 1 C93 CONECT HO94 1 O94 CONECT H95 1 C95 CONECT HO96 1 O96 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H16 1 C16 CONECT HO17 1 O17 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 END HET Z69 238 HETNAM Z69 (1S,2R,3R,4S,5R,6S)-2-(alpha-L-allopyranosyloxy)-3,4,5- HETNAM 2 Z69 trihydroxy-6-({6-O-[(1R)-1-hydroxyhexadecyl]-beta-L-gul HETNAM 3 Z69 opyranosyl}oxy)cyclohexyl (2R)-2-{[(1S)-1-hydroxyhexade HETNAM 4 Z69 cyl]oxy}-3-{[(1S,10S)-1-hydroxy-10-methyloctadecyl]oxy} HETNAM 5 Z69 propyl hydrogen (R)-phosphate FORMUL Z69 C72 H141 O24 P1 RESIDUE Z6J 20 CONECT O1 2 C1 H1O CONECT C1 4 O1 C2 H11 H12 CONECT C2 4 C1 O2 C3 H21 CONECT O2 2 C2 C5 CONECT C3 4 C2 O3 C4 H31 CONECT O3 2 C3 H3O CONECT C4 4 C3 O4 C5 H41 CONECT O4 2 C4 H4O CONECT C5 4 O2 C4 O5 H51 CONECT O5 2 C5 HOT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H3O 1 O3 CONECT H41 1 C4 CONECT H4O 1 O4 CONECT H51 1 C5 CONECT HOT 1 O5 CONECT H1O 1 O1 END HET Z6J 20 HETNAM Z6J alpha-L-ribofuranose FORMUL Z6J C5 H10 O5 RESIDUE Z70 25 CONECT CA 4 C C6 N H1 CONECT C 3 CA OXT O CONECT C3 3 C5 C7 N2 CONECT C4 3 N2 N3 N4 CONECT C5 3 C3 N3 H5 CONECT C6 4 CA C7 H6 H6A CONECT C7 4 C3 C6 H7 H7A CONECT N 3 CA H H2 CONECT N2 3 C3 C4 HN2 CONECT N3 2 C4 C5 CONECT N4 3 C4 HN4 HN4A CONECT OXT 2 C HXT CONECT O 1 C CONECT H1 1 CA CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H 1 N CONECT H2 1 N CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HXT 1 OXT CONECT HN2 1 N2 END HET Z70 25 HETSYN Z70 2-aminohomohistidine HETNAM Z70 (2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid FORMUL Z70 C7 H12 N4 O2 RESIDUE Z71 41 CONECT C1 3 C2 S5 C6 CONECT C2 3 C1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 N8 CONECT S5 2 C1 C4 CONECT C6 3 C1 O9 N20 CONECT N7 3 C2 HN7 HN7A CONECT N8 3 C4 C13 HN8 CONECT O9 1 C6 CONECT C10 3 C11 C15 S16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 N8 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT S16 4 C10 O17 N18 O19 CONECT O17 1 S16 CONECT N18 3 S16 HN18 HN1A CONECT O19 1 S16 CONECT N20 3 C6 C24 HN20 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 F27 CONECT C23 3 C22 C24 H23 CONECT C24 3 N20 C23 C25 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 F28 CONECT F27 1 C22 CONECT F28 1 C26 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN18 1 N18 CONECT HN1A 1 N18 CONECT HN20 1 N20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 END HET Z71 41 HETNAM Z71 4-amino-N-(3,5-difluorophenyl)-2-[(4-sulfamoylphenyl)am HETNAM 2 Z71 ino]-1,3-thiazole-5-carboxamide FORMUL Z71 C16 H13 F2 N5 O3 S2 RESIDUE Z72 46 CONECT C1 3 C2 OA C14 CONECT C2 3 C1 O3 C9 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 C8 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C4 C7 H8 H8A CONECT C9 3 C2 O10 C12 CONECT CA 3 OA OB C17 CONECT OA 2 C1 CA CONECT OB 1 CA CONECT O10 2 C9 C11 CONECT C11 4 O10 H11 H11A H11B CONECT C12 3 C9 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C1 C13 C15 CONECT C15 3 C14 N16 C17 CONECT N16 3 C15 C18 HN16 CONECT C17 3 CA C15 H17 CONECT C18 3 N16 C19 C24 CONECT C19 3 C18 CL20 C21 CONECT CL20 1 C19 CONECT C21 3 C19 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H23 CONECT C24 3 C18 C23 CL25 CONECT CL25 1 C24 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H23 1 C23 END HET Z72 46 HETNAM Z72 8-(cyclopentyloxy)-4-[(3,5-dichloropyridin-4-yl)amino]- HETNAM 2 Z72 7-methoxy-2H-chromen-2-one FORMUL Z72 C20 H18 Cl2 N2 O4 RESIDUE Z73 38 CONECT C1 3 C2 N3 C14 CONECT C2 3 C1 N4 C13 CONECT N3 2 C1 C5 CONECT N4 3 C2 C6 C11 CONECT C5 3 N3 C6 C10 CONECT C6 3 N4 C5 N8 CONECT C7 3 N8 C9 O19 CONECT N8 2 C6 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 N4 N12 C16 CONECT N12 2 C11 C13 CONECT C13 3 C2 N12 C15 CONECT C14 4 C1 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 C11 C17 H16 H16A CONECT C17 4 C16 C18 H17 H171 CONECT C18 4 C17 H18 H18A H181 CONECT O19 2 C7 C20 CONECT C20 4 O19 H20 H20A H20B CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H171 1 C17 CONECT H181 1 C18 END HET Z73 38 HETNAM Z73 2-methoxy-6,7-dimethyl-9-propylimidazo[1,5-a]pyrido[3,2 HETNAM 2 Z73 -e]pyrazine FORMUL Z73 C15 H18 N4 O1 RESIDUE Z74 88 CONECT C1 3 C2 C6 H1 CONECT F1 1 C24 CONECT N1 3 C7 C16 HN1 CONECT O1 1 S1 CONECT S1 4 O1 O2 N3 C29 CONECT C2 3 C1 C3 C8 CONECT F2 1 C22 CONECT N2 3 C8 C9 C10 CONECT O2 1 S1 CONECT C3 3 C2 C4 H3 CONECT N3 3 S1 C26 C27 CONECT O3 1 C8 CONECT C4 3 C3 C5 C7 CONECT N4 3 C18 C28 HN4 CONECT O4 1 C7 CONECT C5 3 C4 C6 H5 CONECT O5 2 C17 HO5 CONECT C6 3 C1 C5 C15 CONECT C7 3 N1 C4 O4 CONECT C8 3 C2 N2 O3 CONECT C9 4 N2 C13 H9 H9A CONECT C10 4 N2 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C9 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C6 H15 H15A H15B CONECT C16 4 N1 C17 C19 H16 CONECT C17 4 O5 C16 C18 H17 CONECT C18 4 N4 C17 C26 H18 CONECT C19 4 C16 C20 H19 H19A CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 F2 C21 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 F1 C23 C25 CONECT C25 3 C20 C24 H25 CONECT C26 4 N3 C18 H26 H26A CONECT C27 4 N3 C28 H27 H27A CONECT C28 4 N4 C27 H28 H28A CONECT C29 3 S1 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 END HET Z74 88 HETNAM Z74 N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4- HETNAM 2 Z74 (phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipr HETNAM 3 Z74 opylbenzene-1,3-dicarboxamide FORMUL Z74 C34 H42 F2 N4 O5 S1 RESIDUE Z75 88 CONECT C1 3 C2 C6 H1 CONECT F1 1 C21 CONECT N1 3 C7 C8 C9 CONECT O1 1 C7 CONECT C2 3 C1 C3 C7 CONECT F2 1 C23 CONECT N2 3 C15 C16 HN2 CONECT O2 1 C15 CONECT C3 3 C2 C4 H3 CONECT N3 3 C25 C29 HN3 CONECT O3 2 C17 HO3 CONECT C4 3 C3 C5 C15 CONECT N4 3 C26 C28 C30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C14 CONECT C7 3 N1 O1 C2 CONECT C8 4 N1 C12 H8 H8A CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 H11 H11A H11B CONECT C12 4 C8 C13 H12 H12A CONECT C13 4 C12 H13 H13A H13B CONECT C14 4 C6 H14 H14A H14B CONECT C15 3 N2 O2 C4 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 O3 C16 C25 H17 CONECT C18 4 C16 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 F1 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 F2 C22 C24 CONECT C24 3 C19 C23 H24 CONECT C25 4 N3 C17 C26 H25 CONECT C26 4 N4 C25 H26 H26A CONECT C28 4 N4 C29 H28 H28A CONECT C29 4 N3 C28 H29 H29A CONECT C30 4 N4 C31 H30 H30A CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 END HET Z75 88 HETNAM Z75 N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difl HETNAM 2 Z75 uorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzen HETNAM 3 Z75 e-1,3-dicarboxamide FORMUL Z75 C35 H44 F2 N4 O3 RESIDUE Z76 90 CONECT C1 3 C2 C6 H1 CONECT F1 1 C21 CONECT N1 3 C7 C8 C9 CONECT O1 1 C7 CONECT S1 4 N4 O6 O7 C40 CONECT C2 3 C1 C3 C7 CONECT F2 1 C23 CONECT N2 3 C15 C16 HN2 CONECT O2 1 C15 CONECT C3 3 C2 C4 H3 CONECT N3 3 C28 C29 HN3 CONECT O3 2 C17 HO3 CONECT C4 3 C3 C5 C15 CONECT N4 3 S1 C25 C27 CONECT C5 3 C4 C6 H5 CONECT O5 2 C12 C34 CONECT C6 3 C1 C5 C14 CONECT O6 1 S1 CONECT C7 3 N1 O1 C2 CONECT O7 1 S1 CONECT C8 4 N1 C11 C12 H8 CONECT C9 4 N1 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C8 C10 H11 H11A CONECT C12 4 O5 C8 H12 H12A CONECT C14 4 C6 H14 H14A H14B CONECT C15 3 N2 O2 C4 CONECT C16 4 N2 C17 C18 H16 CONECT C17 4 O3 C16 C29 H17 CONECT C18 4 C16 C19 H18 H18A CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 F1 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 F2 C22 C24 CONECT C24 3 C19 C23 H24 CONECT C25 4 N4 C29 H25 H25A CONECT C27 4 N4 C28 H27 H27A CONECT C28 4 N3 C27 H28 H28A CONECT C29 4 N3 C17 C25 H29 CONECT C32 4 C38 H32 H32A H32B CONECT C34 4 O5 H34 H34A H34B CONECT C35 3 C36 C40 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C37 C39 CONECT C39 3 C38 C40 H39 CONECT C40 3 S1 C35 C39 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 END HET Z76 90 HETNAM Z76 N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[ HETNAM 2 Z76 (3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R) HETNAM 3 Z76 -2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylben HETNAM 4 Z76 zamide FORMUL Z76 C35 H42 F2 N4 O6 S1 RESIDUE Z77 54 CONECT N1 3 CAT CAW HN1 CONECT N2 3 CAO CAP CAT CONECT N3 3 CAZ CBB HN3 CONECT CAA 4 OAS HAA HAAA HAAB CONECT CAB 4 CAU HAB HABA HABB CONECT CAC 4 CAV HAC HACA HACB CONECT OAD 1 CAZ CONECT OAE 2 CAN HOAE CONECT SAF 1 CAT CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAW HAH CONECT CAI 3 CAG CAX HAI CONECT CAJ 3 CAW CAX HAJ CONECT CAK 3 CAU CBA HAK CONECT CAL 3 CAV CBB HAL CONECT CAM 3 CAY CBA HAM CONECT CAN 4 OAE CAO HAN HANA CONECT CAO 4 N2 CAN HAO HAOA CONECT CAP 4 N2 CAY HAP HAPA CONECT OAS 2 CAA CAX CONECT CAT 3 N1 N2 SAF CONECT CAU 3 CAB CAK CAV CONECT CAV 3 CAC CAL CAU CONECT CAW 3 N1 CAH CAJ CONECT CAX 3 CAI CAJ OAS CONECT CAY 3 CAM CAP CAZ CONECT CAZ 3 N3 OAD CAY CONECT CBA 3 CAK CAM CBB CONECT CBB 3 N3 CAL CBA CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAE 1 OAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET Z77 54 HETNAM Z77 1-[(6,7-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl] HETNAM 2 Z77 -1-(2-hydroxyethyl)-3-(3-methoxyphenyl)thiourea FORMUL Z77 C22 H25 N3 O3 S1 RESIDUE Z78 47 CONECT N1 3 CAX CAZ HN1 CONECT N2 3 CAO CAP CAS CONECT N3 3 CAS CAW HN3 CONECT CAA 4 CAT HAA HAAA HAAB CONECT OAB 1 CAS CONECT OAC 1 CAX CONECT OAD 2 CAN H19 CONECT FAE 1 CAU CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAU HAH CONECT CAI 3 CAG CAW HAI CONECT CAJ 3 CAK CAT HAJ CONECT CAK 3 CAJ CAZ HAK CONECT CAL 3 CAT CAY HAL CONECT CAM 3 CAV CAY HAM CONECT CAN 4 OAD CAO HAN H20 CONECT CAO 4 N2 CAN HAO HAOA CONECT CAP 4 N2 CAV HAP HAPA CONECT CAS 3 N2 N3 OAB CONECT CAT 3 CAA CAJ CAL CONECT CAU 3 FAE CAH CAW CONECT CAV 3 CAM CAP CAX CONECT CAW 3 N3 CAI CAU CONECT CAX 3 N1 OAC CAV CONECT CAY 3 CAL CAM CAZ CONECT CAZ 3 N1 CAK CAY CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT H19 1 OAD CONECT H20 1 CAN END HET Z78 47 HETNAM Z78 3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-ox HETNAM 2 Z78 o-1,2-dihydroquinolin-3-yl)methyl]urea FORMUL Z78 C20 H20 F1 N3 O3 RESIDUE Z79 29 CONECT O4 1 C8 CONECT C8 3 O4 N2 C7 CONECT N2 3 C8 O5 HN2 CONECT O5 2 N2 HO5 CONECT C7 4 C8 N1 H7 H7A CONECT N1 3 C7 S1 HN1 CONECT S1 4 N1 O1 O2 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C3 3 S1 C6 C1 CONECT C6 3 C3 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O3 C2 CONECT O3 2 C4 C9 CONECT C9 4 O3 H9 H9A H9B CONECT C2 3 C4 C1 H2 CONECT C1 3 C3 C2 H1 CONECT HN2 1 N2 CONECT HO5 1 O5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H2 1 C2 CONECT H1 1 C1 END HET Z79 29 HETNAM Z79 N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide FORMUL Z79 C9 H12 N2 O5 S1 RESIDUE Z80 40 CONECT C1 3 N1 C2 C17 CONECT N1 3 C1 C4 C12 CONECT S1 2 C2 C3 CONECT C2 3 C1 S1 C7 CONECT N2 3 C14 C15 C16 CONECT C3 3 S1 C4 C8 CONECT C4 3 N1 C3 C11 CONECT C5 3 C6 H1 C17 CONECT C6 3 C5 C7 H2 CONECT C7 3 C2 C6 H18 CONECT C8 3 C3 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 CL1 CONECT C11 3 C4 C10 H5 CONECT C12 4 N1 C13 H6 H7 CONECT C13 4 C12 C14 H8 H9 CONECT C14 4 N2 C13 H10 H11 CONECT C15 4 N2 H12 H13 H14 CONECT C16 4 N2 H15 H16 H17 CONECT CL1 1 C10 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C16 CONECT C17 3 C1 C5 H20 CONECT H18 1 C7 CONECT H20 1 C17 END HET Z80 40 HETNAM Z80 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan- HETNAM 2 Z80 1-amine FORMUL Z80 C17 H19 Cl1 N2 S1 RESIDUE Z81 44 CONECT C1 3 C2 C3 H1 CONECT F1 1 C16 CONECT N1 2 C10 C11 CONECT O1 1 C18 CONECT C2 3 C1 C12 H2 CONECT F2 1 C17 CONECT N2 2 C19 C20 CONECT C3 3 C1 C14 H3 CONECT N3 3 C18 C19 C21 CONECT C4 3 C5 C16 H4 CONECT N4 3 C19 HN4 HN4A CONECT C5 3 C4 C17 H5 CONECT C6 3 C10 C15 H6 CONECT C7 3 C11 C15 H7 CONECT C8 3 C12 C14 H8 CONECT C9 3 C13 C16 H9 CONECT C10 3 N1 C6 H10 CONECT C11 3 N1 C7 H11 CONECT C12 3 C2 C8 C13 CONECT C13 3 C9 C12 C17 CONECT C14 3 C3 C8 C20 CONECT C15 3 C6 C7 C20 CONECT C16 3 F1 C4 C9 CONECT C17 3 F2 C5 C13 CONECT C18 3 O1 N3 C20 CONECT C19 3 N2 N3 N4 CONECT C20 4 N2 C14 C15 C18 CONECT C21 4 N3 H21 H21A H21B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET Z81 44 HETSYN Z81 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH HETSYN 2 Z81 THALEN-2-YL)-PROPENYL]-BENZOIC ACID HETNAM Z81 (5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5 HETNAM 2 Z81 -pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one FORMUL Z81 C21 H16 F2 N4 O1 RESIDUE Z82 15 CONECT C1 3 C2 C6 C7 CONECT O1 1 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 BR4 C5 CONECT BR4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT O2 2 C7 H51 CONECT H51 1 O2 END HET Z82 15 HETNAM Z82 4-bromobenzoic acid FORMUL Z82 C7 H5 Br1 O2 RESIDUE Z83 49 CONECT CAA 4 CBB HAA HAAA HAAB CONECT CAB 4 CBB HAB HABA HABB CONECT CAC 4 CBB HAC HACA HACB CONECT OAD 2 CAT HOAD CONECT OAE 1 CAU CONECT OAF 1 CAT CONECT CAG 3 CAH NAO HAG CONECT CAH 3 CAG SAS HAH CONECT CAI 3 CAK CAV HAI CONECT CAJ 3 CAL CAV HAJ CONECT CAK 3 CAI CAW HAK CONECT CAL 3 CAJ CAW HAL CONECT CAM 3 CAX CAY HAM CONECT CAN 4 CAT CAV HAN HANA CONECT NAO 2 CAG CAZ CONECT NAP 2 CAX NBA CONECT NAQ 3 CAU CAY HNAQ CONECT NAR 3 CAU CAZ HNAR CONECT SAS 2 CAH CAZ CONECT CAT 3 OAD OAF CAN CONECT CAU 3 OAE NAQ NAR CONECT CAV 3 CAI CAJ CAN CONECT CAW 3 CAK CAL NBA CONECT CAX 3 CAM NAP CBB CONECT CAY 3 CAM NAQ NBA CONECT CAZ 3 NAO NAR SAS CONECT NBA 3 NAP CAW CAY CONECT CBB 4 CAA CAB CAC CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAQ 1 NAQ CONECT HNAR 1 NAR END HET Z83 49 HETSYN Z83 2-(4-(3-tert-butyl-5-(3-thiazol-2-ylureido)-1H-pyrazol- HETSYN 2 Z83 1-yl)phenyl)acetic acid HETNAM Z83 (4-{3-tert-butyl-5-[(1,3-thiazol-2-ylcarbamoyl)amino]-1 HETNAM 2 Z83 H-pyrazol-1-yl}phenyl)acetic acid FORMUL Z83 C19 H21 N5 O3 S1 RESIDUE Z84 65 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CAB 4 CBI HAB HABA HABB CONECT CAC 4 CBI HAC HACA HACB CONECT CAD 4 CBI HAD HADA HADB CONECT OAE 1 CAZ CONECT CAF 3 CAH NAS HAF CONECT CAG 3 CAI NAS HAG CONECT CAH 3 CAF CBB HAH CONECT CAI 3 CAG CBB HAI CONECT CAJ 3 CAL CBA HAJ CONECT CAK 3 CAM CBA HAK CONECT CAL 3 CAJ CBD HAL CONECT CAM 3 CAK CBD HAM CONECT CAN 3 SAY CBC HAN CONECT CAO 3 CBE CBF HAO CONECT CAP 4 CAQ OAX HAP HAPA CONECT CAQ 4 CAP CBC HAQ HAQA CONECT CAR 4 OAX CBB HAR HARA CONECT NAS 2 CAF CAG CONECT NAT 2 CBC CBG CONECT NAU 2 CBF NBH CONECT NAV 3 CAZ CBE HNAV CONECT NAW 3 CAZ CBG HNAW CONECT OAX 2 CAP CAR CONECT SAY 2 CAN CBG CONECT CAZ 3 OAE NAV NAW CONECT CBA 3 CAA CAJ CAK CONECT CBB 3 CAH CAI CAR CONECT CBC 3 CAN CAQ NAT CONECT CBD 3 CAL CAM NBH CONECT CBE 3 CAO NAV NBH CONECT CBF 3 CAO NAU CBI CONECT CBG 3 NAT NAW SAY CONECT NBH 3 NAU CBD CBE CONECT CBI 4 CAB CAC CAD CBF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAV 1 NAV CONECT HNAW 1 NAW END HET Z84 65 HETSYN Z84 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyr HETSYN 2 Z84 idin-4-ylmethoxy)ethyl)thiazol-2-yl)urea HETNAM Z84 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{ HETNAM 2 Z84 4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea FORMUL Z84 C26 H30 N6 O2 S1 RESIDUE Z85 66 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CAB 4 CBI HAB HABA HABB CONECT CAC 4 CBI HAC HACA HACB CONECT CAD 4 CBI HAD HADA HADB CONECT OAE 1 CAZ CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAI HAG CONECT CAH 3 CAF CAJ HAH CONECT CAI 3 CAG CBB HAI CONECT CAJ 3 CAH CBB HAJ CONECT CAK 3 CAM CBA HAK CONECT CAL 3 CAN CBA HAL CONECT CAM 3 CAK CBD HAM CONECT CAN 3 CAL CBD HAN CONECT CAO 3 SAY CBC HAO CONECT CAP 3 CBE CBF HAP CONECT CAQ 4 CAR OAX HAQ HAQA CONECT CAR 4 CAQ CBC HAR HARA CONECT CAS 4 OAX CBB HAS HASA CONECT NAT 2 CBC CBG CONECT NAU 2 CBF NBH CONECT NAV 3 CAZ CBE HNAV CONECT NAW 3 CAZ CBG HNAW CONECT OAX 2 CAQ CAS CONECT SAY 2 CAO CBG CONECT CAZ 3 OAE NAV NAW CONECT CBA 3 CAA CAK CAL CONECT CBB 3 CAI CAJ CAS CONECT CBC 3 CAO CAR NAT CONECT CBD 3 CAM CAN NBH CONECT CBE 3 CAP NAV NBH CONECT CBF 3 CAP NAU CBI CONECT CBG 3 NAT NAW SAY CONECT NBH 3 NAU CBD CBE CONECT CBI 4 CAB CAC CAD CBF CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAV 1 NAV CONECT HNAW 1 NAW END HET Z85 66 HETSYN Z85 1-(4-(2-(benzyloxy)ethyl)thiazol-2-yl)-3-(3-tert-butyl- HETSYN 2 Z85 1-p-tolyl-1H-pyrazol-5-yl)urea HETNAM Z85 1-{4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-[3-tert-b HETNAM 2 Z85 utyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL Z85 C27 H31 N5 O2 S1 RESIDUE Z86 69 CONECT CAA 4 CBL HAA HAAA HAAB CONECT CAB 4 CBL HAB HABA HABB CONECT CAC 4 CBL HAC HACA HACB CONECT OAD 1 CBB CONECT OAE 1 CBC CONECT OAF 2 CBB HOAF CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAJ HAH CONECT CAI 3 CAG CAK HAI CONECT CAJ 3 CAH CBD HAJ CONECT CAK 3 CAI CBD HAK CONECT CAL 3 CAN CBE HAL CONECT CAM 3 CAO CBE HAM CONECT CAN 3 CAL CBG HAN CONECT CAO 3 CAM CBG HAO CONECT CAP 3 SBA CBF HAP CONECT CAQ 3 CBH CBI HAQ CONECT CAR 4 CAS OAZ HAR HARA CONECT CAS 4 CAR CBF HAS HASA CONECT CAT 4 OAZ CBD HAT HATA CONECT CAU 4 CBB CBE HAU HAUA CONECT NAV 2 CBF CBJ CONECT NAW 2 CBH NBK CONECT NAX 3 CBC CBI HNAX CONECT NAY 3 CBC CBJ HNAY CONECT OAZ 2 CAR CAT CONECT SBA 2 CAP CBJ CONECT CBB 3 OAD OAF CAU CONECT CBC 3 OAE NAX NAY CONECT CBD 3 CAJ CAK CAT CONECT CBE 3 CAL CAM CAU CONECT CBF 3 CAP CAS NAV CONECT CBG 3 CAN CAO NBK CONECT CBH 3 CAQ NAW CBL CONECT CBI 3 CAQ NAX NBK CONECT CBJ 3 NAV NAY SBA CONECT NBK 3 NAW CBG CBI CONECT CBL 4 CAA CAB CAC CBH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAF 1 OAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HNAX 1 NAX CONECT HNAY 1 NAY END HET Z86 69 HETSYN Z86 2-(4-(5-(3-(4-(2-(benzyloxy)ethyl)thiazol-2-yl)ureido)- HETSYN 2 Z86 3-tert-butyl-1H-pyrazol-1-yl)phenyl)acetic acid HETNAM Z86 (4-{5-[({4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}carbam HETNAM 2 Z86 oyl)amino]-3-tert-butyl-1H-pyrazol-1-yl}phenyl)acetic a HETNAM 3 Z86 cid FORMUL Z86 C28 H31 N5 O4 S1 RESIDUE Z87 46 CONECT CAA 4 CBL HAA HAAA HAAB CONECT CAB 4 CBL HAB HABA HABB CONECT CAC 4 CBL HAC HACA HACB CONECT OAE 1 CBC CONECT CAL 3 CAN CBE HAL CONECT CAM 3 CAO CBE HAM CONECT CAN 3 CAL CBG HAN CONECT CAO 3 CAM CBG HAO CONECT CAP 3 SBA CBF HAP CONECT CAQ 3 CBH CBI HAQ CONECT CAU 4 CBE HAU HAUA HAUB CONECT NAV 2 CBF CBJ CONECT NAW 2 CBH NBK CONECT NAX 3 CBC CBI HNAX CONECT NAY 3 CBC CBJ HNAY CONECT SBA 2 CAP CBJ CONECT CBC 3 OAE NAX NAY CONECT CBE 3 CAL CAM CAU CONECT CBF 3 CAP NAV HBF CONECT CBG 3 CAN CAO NBK CONECT CBH 3 CAQ NAW CBL CONECT CBI 3 CAQ NAX NBK CONECT CBJ 3 NAV NAY SBA CONECT NBK 3 NAW CBG CBI CONECT CBL 4 CAA CAB CAC CBH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAUB 1 CAU CONECT HNAX 1 NAX CONECT HNAY 1 NAY CONECT HBF 1 CBF END HET Z87 46 HETSYN Z87 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(thiazol-2 HETSYN 2 Z87 -yl)urea HETNAM Z87 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-( HETNAM 2 Z87 1,3-thiazol-2-yl)urea FORMUL Z87 C18 H21 N5 O1 S1 RESIDUE Z88 22 CONECT CAA 4 CAK HAA HAAA HAAB CONECT OAB 1 CAK CONECT OAC 1 SAN CONECT OAD 1 SAN CONECT BRAE 1 CAL CONECT CAF 3 CAH CAL HAF CONECT CAG 3 CAI CAL HAG CONECT CAH 3 CAF CAM HAH CONECT CAI 3 CAG CAM HAI CONECT NAJ 3 CAK SAN HNAJ CONECT CAK 3 CAA OAB NAJ CONECT CAL 3 BRAE CAF CAG CONECT CAM 3 CAH CAI SAN CONECT SAN 4 OAC OAD NAJ CAM CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HNAJ 1 NAJ END HET Z88 22 HETNAM Z88 N-[(4-bromophenyl)sulfonyl]acetamide FORMUL Z88 C8 H8 Br1 N1 O3 S1 RESIDUE Z89 35 CONECT C 3 O CA OXT CONECT N 3 CA CAM CAW CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB OD1 OD2 CONECT CAA 3 CAB CAG NAJ CONECT CAB 3 CAA CAC CAH CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC BRAE CAF CONECT BRAE 1 CAD CONECT CAF 3 CAD CAG HAF CONECT CAG 3 CAA CAF HAG CONECT CAH 3 CAB CAI CAL CONECT CAI 3 CAH NAJ OAK CONECT NAJ 3 CAA CAI HNAJ CONECT OAK 1 CAI CONECT CAL 3 CAH CAM SAY CONECT CAM 3 N CAL OAZ CONECT CAW 3 N SAX SAY CONECT SAX 1 CAW CONECT SAY 2 CAL CAW CONECT OAZ 1 CAM CONECT OD1 2 CG HOD1 CONECT OD2 1 CG CONECT OXT 1 C CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HNAJ 1 NAJ CONECT HOD1 1 OD1 END HET Z89 35 HETSYN Z89 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METH HETSYN 2 Z89 YLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE HETNAM Z89 (2R)-2-[(5Z)-5-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-yl HETNAM 2 Z89 idene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanedioic HETNAM 3 Z89 acid FORMUL Z89 C15 H9 Br1 N2 O6 S2 RESIDUE Z8B 33 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H1N6 H2N6 CONECT N7 2 C5 C8 CONECT C8 3 N7 BR8 N9 CONECT BR8 1 C8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O5' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' C5' O5' H4' CONECT C5' 4 C4' N51 H15' H25' CONECT O5' 2 C1' C4' CONECT N51 2 C5' N52 CONECT N52 2 N51 N53 CONECT N53 1 N52 CONECT H2 1 C2 CONECT H1N6 1 N6 CONECT H2N6 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H15' 1 C5' CONECT H25' 1 C5' END HET Z8B 33 HETNAM Z8B 5'-azido-8-bromo-5'-deoxyadenosine FORMUL Z8B C10 H11 Br1 N8 O3 RESIDUE Z8Z 97 CONECT O30 1 C29 CONECT C29 3 O30 O31 N28 CONECT O31 2 C29 C32 CONECT C32 4 O31 C33 H1 H2 CONECT C33 3 C32 O37 C34 CONECT O37 2 C33 C36 CONECT C36 3 O37 N35 H3 CONECT N35 2 C36 C34 CONECT C34 3 C33 N35 H4 CONECT N28 3 C29 C20 H5 CONECT C20 4 N28 C21 C19 H6 CONECT C21 4 C20 C22 H7 H8 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H9 CONECT C26 3 C27 C25 H10 CONECT C25 3 C26 C24 H11 CONECT C24 3 C25 C23 H12 CONECT C23 3 C22 C24 H13 CONECT C19 4 C20 C18 H14 H15 CONECT C18 4 C19 C17 H16 H17 CONECT C17 4 C18 C38 N16 H18 CONECT C38 4 C17 C39 H19 H20 CONECT C39 3 C38 C44 C40 CONECT C44 3 C39 C43 H21 CONECT C43 3 C44 C42 H22 CONECT C42 3 C43 C41 H23 CONECT C41 3 C42 C40 H24 CONECT C40 3 C39 C41 H25 CONECT N16 3 C17 C14 H26 CONECT C14 3 N16 O15 C13 CONECT O15 1 C14 CONECT C13 4 C14 C45 N12 H27 CONECT C45 4 C13 C47 C46 H28 CONECT C47 4 C45 H29 H30 H31 CONECT C46 4 C45 H32 H33 H34 CONECT N12 3 C13 C10 H35 CONECT C10 3 N12 O11 N08 CONECT O11 1 C10 CONECT N08 3 C10 C09 C07 CONECT C09 4 N08 H36 H37 H38 CONECT C07 4 N08 C06 H39 H40 CONECT C06 3 C07 N05 C48 CONECT N05 2 C06 C04 CONECT C48 3 C06 S49 H41 CONECT S49 2 C48 C04 CONECT C04 3 N05 S49 C02 CONECT C02 4 C04 C03 C01 H42 CONECT C03 4 C02 H43 H44 H45 CONECT C01 4 C02 H46 H47 H48 CONECT H1 1 C32 CONECT H2 1 C32 CONECT H3 1 C36 CONECT H4 1 C34 CONECT H5 1 N28 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C27 CONECT H10 1 C26 CONECT H11 1 C25 CONECT H12 1 C24 CONECT H13 1 C23 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C17 CONECT H19 1 C38 CONECT H20 1 C38 CONECT H21 1 C44 CONECT H22 1 C43 CONECT H23 1 C42 CONECT H24 1 C41 CONECT H25 1 C40 CONECT H26 1 N16 CONECT H27 1 C13 CONECT H28 1 C45 CONECT H29 1 C47 CONECT H30 1 C47 CONECT H31 1 C47 CONECT H32 1 C46 CONECT H33 1 C46 CONECT H34 1 C46 CONECT H35 1 N12 CONECT H36 1 C09 CONECT H37 1 C09 CONECT H38 1 C09 CONECT H39 1 C07 CONECT H40 1 C07 CONECT H41 1 C48 CONECT H42 1 C02 CONECT H43 1 C03 CONECT H44 1 C03 CONECT H45 1 C03 CONECT H46 1 C01 CONECT H47 1 C01 CONECT H48 1 C01 END HET Z8Z 97 HETNAM Z8Z N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}c HETNAM 2 Z8Z arbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbon HETNAM 3 Z8Z yl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide FORMUL Z8Z C37 H48 N6 O5 S1 RESIDUE Z90 81 CONECT OAA 2 CBG HOAA CONECT OAB 1 CBH CONECT OAC 1 CBG CONECT OAD 2 CBH HOAD CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAJ HAF CONECT CAG 3 CAE CAK HAG CONECT CAH 3 CAI CAL HAH CONECT CAI 3 CAH CAM HAI CONECT CAJ 3 CAF CBI HAJ CONECT CAK 3 CAG CBI HAK CONECT CAL 3 CAH CBN HAL CONECT CAM 3 CAI CBO HAM CONECT CAN 3 CAP CBJ HAN CONECT CAO 3 CAQ CBJ HAO CONECT CAP 3 CAN CBK HAP CONECT CAQ 3 CAO CBK HAQ CONECT CAR 3 CAT CBL HAR CONECT CAS 3 CAU CBL HAS CONECT CAT 3 CAR CBM HAT CONECT CAU 3 CAS CBM HAU CONECT CAV 4 CAW CAX HAV HAVA CONECT CAW 4 CAV CBB HAW HAWA CONECT CAX 4 CAV CBG HAX HAXA CONECT CAY 4 CAZ CBI HAY HAYA CONECT CAZ 4 CAY CBJ HAZ HAZA CONECT CBA 4 CBC CBN HBA HBAA CONECT CBB 4 CAW NBP HBB HBBA CONECT CBC 4 CBA NBP HBC HBCA CONECT CBD 4 OBF CBK HBD HBDA CONECT CBE 4 CBL NBP HBE HBEA CONECT OBF 2 CBD CBO CONECT CBG 3 OAA OAC CAX CONECT CBH 3 OAB OAD CBM CONECT CBI 3 CAJ CAK CAY CONECT CBJ 3 CAN CAO CAZ CONECT CBK 3 CAP CAQ CBD CONECT CBL 3 CAR CAS CBE CONECT CBM 3 CAT CAU CBH CONECT CBN 3 CAL CBA CBO CONECT CBO 3 CAM OBF CBN CONECT NBP 3 CBB CBC CBE CONECT HOAA 1 OAA CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE END HET Z90 81 HETSYN Z90 4-((4-carboxybutyl)(2-((4-phenethylbenzol)oxy) phenethy HETSYN 2 Z90 l) amino)methyl(benzoic) acid) HETNAM Z90 4-({(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)benzyl]oxy HETNAM 2 Z90 }phenyl)ethyl]amino}methyl)benzoic acid FORMUL Z90 C36 H39 N1 O5 RESIDUE Z92 40 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 O9 CONECT O9 2 C8 C10 CONECT C10 4 O9 H10 H10A H10B CONECT C11 3 C6 N12 C16 CONECT N12 2 C11 N13 CONECT N13 3 N12 C14 HN13 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C11 C14 N17 CONECT N17 2 C16 N18 CONECT N18 3 N17 C19 HN18 CONECT C19 3 N18 C20 C25 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 CL23 C24 CONECT CL23 1 C22 CONECT C24 3 C22 C25 H24 CONECT C25 3 C19 C24 H25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN13 1 N13 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 END HET Z92 40 HETSYN Z92 (4Z)-4-[(4-chlorophenyl)hydrazono]-5-(3,4-dimethoxyphen HETSYN 2 Z92 yl)-2H-pyrazol-3-one HETNAM Z92 (4E)-4-[(4-chlorophenyl)hydrazono]-5-(3,4-dimethoxyphen HETNAM 2 Z92 yl)-2,4-dihydro-3H-pyrazol-3-one FORMUL Z92 C17 H15 Cl1 N4 O3 RESIDUE Z93 51 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 C3 O7 CONECT C3 4 C2 N4 C8 C23 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N1 N4 O6 CONECT O6 1 C5 CONECT O7 1 C2 CONECT C8 3 C3 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C11 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 C14 N18 H19 CONECT N20 3 C21 C22 C23 CONECT C21 3 N20 C25 H21 CONECT C22 3 N20 C24 O30 CONECT C23 4 C3 N20 H23 H23A CONECT C24 3 C22 C25 C29 CONECT C25 3 C21 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 O31 CONECT C29 3 C24 C28 H29 CONECT O30 1 C22 CONECT O31 2 C28 C32 CONECT C32 4 O31 H32 H32A H32B CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET Z93 51 HETSYN Z93 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METH HETSYN 2 Z93 YLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE HETNAM Z93 2-{[(4R)-2,5-dioxo-4-(4-pyridin-3-ylphenyl)imidazolidin HETNAM 2 Z93 -4-yl]methyl}-6-methoxy-1-oxo-1H-isoindolium FORMUL Z93 C24 H19 N4 O4 1+ RESIDUE Z94 28 CONECT C1 4 C2 C3 N4 H1 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 N7 O8 CONECT N4 3 C1 C9 HN4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C2 C11 H6 CONECT N7 3 C3 C9 HN7 CONECT O8 1 C3 CONECT C9 3 N4 N7 O12 CONECT C10 3 C5 C13 H10 CONECT C11 3 C6 C13 H11 CONECT O12 1 C9 CONECT C13 3 C10 C11 N14 CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 C16 O17 CONECT C16 4 C15 H16 H16A H16B CONECT O17 1 C15 CONECT H1 1 C1 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET Z94 28 HETSYN Z94 2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI HETSYN 2 Z94 D HETNAM Z94 N-{4-[(4S)-2,5-dioxoimidazolidin-4-yl]phenyl}acetamide FORMUL Z94 C11 H11 N3 O3 RESIDUE Z96 69 CONECT CL 1 C14 CONECT C1 3 C7 C13 H1 CONECT N1 3 C18 C19 C25 CONECT O1 1 C25 CONECT C2 3 C3 N4 C6 CONECT N2 3 C23 C27 C28 CONECT O2 2 C25 C29 CONECT C3 3 C2 C4 C12 CONECT N3 2 C21 C28 CONECT O3 2 C11 HO3 CONECT C4 3 C3 C5 H4 CONECT N4 2 C2 C10 CONECT C5 3 C4 C10 H5 CONECT N5 3 C6 C17 C20 CONECT C6 4 C2 N5 C7 H6 CONECT C7 3 C1 C6 C8 CONECT C8 3 C7 C9 C15 CONECT C9 3 C8 C11 C12 CONECT C10 3 N4 C5 H10 CONECT C11 4 O3 C9 C27 H11 CONECT C12 3 C3 C9 H12 CONECT C13 3 C1 C14 H13 CONECT C14 3 CL C13 C15 CONECT C15 3 C8 C14 H15 CONECT C17 4 N5 C18 H17 H17A CONECT C18 4 N1 C17 H18 H18A CONECT C19 4 N1 C20 H19 H19A CONECT C20 4 N5 C19 H20 H20A CONECT C21 3 N3 C27 H21 CONECT C22 4 C29 H22 H22A H22B CONECT C23 4 N2 H23 H23A H23B CONECT C24 4 C29 H24 H24A H24B CONECT C25 3 N1 O1 O2 CONECT C26 4 C29 H26 H26A H26B CONECT C27 3 N2 C11 C21 CONECT C28 3 N2 N3 H28 CONECT C29 4 O2 C22 C24 C26 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H28 1 C28 END HET Z96 69 HETSYN Z96 1,1-DIMETHYLETHYL 4-[8-CHLORO-6-[HYDROXY(1-METHYL-1H-IM HETSYN 2 Z96 IDAZOL-5-YL)METHYL]-11H-BENZO[5,6]CYCLOHEPTA[1,2-b]PYRI HETSYN 3 Z96 DIN-11(S)-YL]-1-PIPERAZINECARBOXYLATE HETNAM Z96 tert-butyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H HETNAM 2 Z96 -imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]p HETNAM 3 Z96 yridin-11-yl}piperazine-1-carboxylate FORMUL Z96 C28 H32 Cl1 N5 O3 RESIDUE Z97 44 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT P 4 OP1 OP2 OP3 OP4 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 2 CD C4A CONECT CG 4 CB CD HG HGA CONECT C2A 4 C2 H2A H2AA H2AB CONECT C4A 3 C4 NE H4A CONECT C5A 4 C5 OP4 H5A H5AA CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HO3 1 O3 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HOXT 1 OXT END HET Z97 44 HETNAM Z97 (E)-N~5~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]p HETNAM 2 Z97 yridin-4-yl}methylidene)-L-ornithine FORMUL Z97 C13 H20 N3 O7 P1 RESIDUE Z98 41 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 2 C HO CONECT P 4 OP1 OP2 OP3 OP4 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT ND 2 CG C4A CONECT CG 4 CB ND HG HGA CONECT C2A 4 C2 H2A H2AA H2AB CONECT C4A 3 C4 ND H4A CONECT C5A 4 C5 OP4 H5A H5AA CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT OP4 2 P C5A CONECT OXT 1 C CONECT HN 1 N CONECT HNA 1 N CONECT HO 1 O CONECT HO3 1 O3 CONECT H6 1 C6 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT H2A 1 C2A CONECT H2AA 1 C2A CONECT H2AB 1 C2A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 END HET Z98 41 HETNAM Z98 (2S)-2-amino-4-{[(1Z)-{3-hydroxy-2-methyl-5-[(phosphono HETNAM 2 Z98 oxy)methyl]pyridin-4-yl}methylidene]amino}butanoic acid FORMUL Z98 C12 H18 N3 O7 P1 RESIDUE Z99 45 CONECT NAA 3 CAY HNAA HNAB CONECT OAB 1 CAQ CONECT OAC 2 CAR HOAC CONECT OAD 2 CAQ HOAD CONECT OAE 1 CAR CONECT CAF 3 CAH CAJ HAF CONECT CAG 3 CAI CAK HAG CONECT CAH 3 CAF CAL HAH CONECT CAI 3 CAG CAM HAI CONECT CAJ 3 CAF CAS HAJ CONECT CAK 3 CAG CAT HAK CONECT CAL 3 CAH CAU HAL CONECT CAM 3 CAI CAV HAM CONECT CAN 4 CAW CAY HAN HANA CONECT CAO 4 CAX CAZ HAO HAOA CONECT OAP 2 CAS CAT CONECT CAQ 3 OAB OAD CAX CONECT CAR 3 OAC OAE CAY CONECT CAS 3 CAJ OAP CAU CONECT CAT 3 CAK OAP CAV CONECT CAU 3 CAL CAS CAW CONECT CAV 3 CAM CAT CAW CONECT CAW 4 CAN CAU CAV HAW CONECT CAX 4 CAO CAQ CAZ HAX CONECT CAY 4 NAA CAN CAR CAZ CONECT CAZ 4 CAO CAX CAY HAZ CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAZ 1 CAZ END HET Z99 45 HETSYN Z99 (1S,2S)-2-[(2S)-2-amino-1-hydroxy-1-oxo-3-(9H-xanthen-9 HETSYN 2 Z99 -yl)propan-2-yl]cyclopropane-1-carboxylic acid HETNAM Z99 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D- HETNAM 2 Z99 alanine FORMUL Z99 C20 H19 N1 O5 RESIDUE Z9Z 100 CONECT O30 1 C29 CONECT C29 3 O30 O31 N28 CONECT O31 2 C29 C32 CONECT C32 4 O31 C33 H1 H2 CONECT C33 3 C32 C38 C34 CONECT C38 3 C33 N37 H3 CONECT N37 2 C38 C36 CONECT C36 3 N37 C35 H4 CONECT C35 3 C36 C34 H5 CONECT C34 3 C33 C35 H6 CONECT N28 3 C29 C20 H7 CONECT C20 4 N28 C21 C19 H8 CONECT C21 4 C20 C22 H9 H10 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 C26 H11 CONECT C26 3 C27 C25 H12 CONECT C25 3 C26 C24 H13 CONECT C24 3 C25 C23 H14 CONECT C23 3 C22 C24 H15 CONECT C19 4 C20 C18 H16 H17 CONECT C18 4 C19 C17 H18 H19 CONECT C17 4 C18 C39 N16 H20 CONECT C39 4 C17 C40 H21 H22 CONECT C40 3 C39 C45 C41 CONECT C45 3 C40 C44 H23 CONECT C44 3 C45 C43 H24 CONECT C43 3 C44 C42 H25 CONECT C42 3 C43 C41 H26 CONECT C41 3 C40 C42 H27 CONECT N16 3 C17 C14 H28 CONECT C14 3 N16 O15 C13 CONECT O15 1 C14 CONECT C13 4 C14 C46 N12 H29 CONECT C46 4 C13 C48 C47 H30 CONECT C48 4 C46 H31 H32 H33 CONECT C47 4 C46 H34 H35 H36 CONECT N12 3 C13 C10 H37 CONECT C10 3 N12 O11 N08 CONECT O11 1 C10 CONECT N08 3 C10 C09 C07 CONECT C09 4 N08 H38 H39 H40 CONECT C07 4 N08 C06 H41 H42 CONECT C06 3 C07 N05 C49 CONECT N05 2 C06 C04 CONECT C49 3 C06 S50 H43 CONECT S50 2 C49 C04 CONECT C04 3 N05 S50 C02 CONECT C02 4 C04 C03 C01 H44 CONECT C03 4 C02 H45 H46 H47 CONECT C01 4 C02 H48 H49 H50 CONECT H1 1 C32 CONECT H2 1 C32 CONECT H3 1 C38 CONECT H4 1 C36 CONECT H5 1 C35 CONECT H6 1 C34 CONECT H7 1 N28 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C27 CONECT H12 1 C26 CONECT H13 1 C25 CONECT H14 1 C24 CONECT H15 1 C23 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C17 CONECT H21 1 C39 CONECT H22 1 C39 CONECT H23 1 C45 CONECT H24 1 C44 CONECT H25 1 C43 CONECT H26 1 C42 CONECT H27 1 C41 CONECT H28 1 N16 CONECT H29 1 C13 CONECT H30 1 C46 CONECT H31 1 C48 CONECT H32 1 C48 CONECT H33 1 C48 CONECT H34 1 C47 CONECT H35 1 C47 CONECT H36 1 C47 CONECT H37 1 N12 CONECT H38 1 C09 CONECT H39 1 C09 CONECT H40 1 C09 CONECT H41 1 C07 CONECT H42 1 C07 CONECT H43 1 C49 CONECT H44 1 C02 CONECT H45 1 C03 CONECT H46 1 C03 CONECT H47 1 C03 CONECT H48 1 C01 CONECT H49 1 C01 CONECT H50 1 C01 END HET Z9Z 100 HETNAM Z9Z pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2- HETNAM 2 Z9Z yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1 HETNAM 3 Z9Z ,6-diphenylhexan-2-yl]carbamate FORMUL Z9Z C39 H50 N6 O4 S1 RESIDUE ZA2 25 CONECT O6 1 C5 CONECT C5 3 O6 N4 C7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B H31C H32C CONECT B 4 C3 O2 O1 O3 CONECT O2 2 B H2 CONECT O1 2 B H1 CONECT C7 3 C5 C14 C8 CONECT C14 3 C7 CL C13 CONECT CL 1 C14 CONECT C8 3 C7 C11 H8 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C14 C12 H13 CONECT O3 2 B H3 CONECT H4 1 N4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 O2 CONECT H1 1 O1 CONECT H3 1 O3 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 END HET ZA2 25 HETSYN ZA2 2-CHLOROBENZAMIDOMETHYLBORONIC ACID HETNAM ZA2 [(2-CHLOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON FORMUL ZA2 C8 H10 B1 Cl1 N1 O4 1- RESIDUE ZA3 27 CONECT O6 1 C5 CONECT C5 3 O6 N4 C7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B H31C H32C CONECT B 4 C3 O2 O1 OXT CONECT O2 2 B H2 CONECT O1 2 B H1 CONECT C7 3 C5 C14 C8 CONECT C14 3 C7 N15 C13 CONECT N15 3 C14 O16 O17 CONECT O16 1 N15 CONECT O17 1 N15 CONECT C8 3 C7 C11 H8 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C14 C12 H13 CONECT OXT 2 B HXT CONECT H4 1 N4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 O2 CONECT H1 1 O1 CONECT HXT 1 OXT CONECT H8 1 C8 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H12 1 C12 END HET ZA3 27 HETNAM ZA3 TRIHYDROXY-[[(2-NITROPHENYL)CARBONYLAMINO]METHYL]BORON FORMUL ZA3 C8 H10 B1 N2 O6 1- RESIDUE ZA4 25 CONECT F9 1 C8 CONECT C8 3 F9 C11 C7 CONECT C11 3 C8 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C7 H14 CONECT C7 3 C8 C14 C5 CONECT C5 3 C7 O6 N4 CONECT O6 1 C5 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B H31C H32C CONECT B 4 C3 O1 O2 OXT CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT OXT 2 B HXT CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H4 1 N4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H1 1 O1 CONECT H2 1 O2 CONECT HXT 1 OXT END HET ZA4 25 HETNAM ZA4 [(2-FLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON FORMUL ZA4 C8 H10 B1 F1 N1 O4 1- RESIDUE ZA5 25 CONECT F15 1 C14 CONECT C14 3 F15 C13 C7 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C8 H11 CONECT C8 3 C11 F9 C7 CONECT F9 1 C8 CONECT C7 3 C14 C8 C5 CONECT C5 3 C7 O6 N4 CONECT O6 1 C5 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 B H31C H32C CONECT B 4 C3 O1 O2 OXT CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT OXT 2 B HXT CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H4 1 N4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H1 1 O1 CONECT H2 1 O2 CONECT HXT 1 OXT END HET ZA5 25 HETNAM ZA5 [(2,6-DIFLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BO HETNAM 2 ZA5 RON FORMUL ZA5 C8 H9 B1 F2 N1 O4 1- RESIDUE ZAA 63 CONECT C13 4 C3 C14 H13 H13A CONECT C18 3 C17 C19 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C21 O15 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 H21 CONECT C22 4 C20 C23 H22 H22A CONECT C23 3 C22 C24 N27 CONECT C24 3 C23 C34 N25 CONECT C11 3 C12 C10 H11 CONECT C12 3 C11 C7 H12 CONECT C34 4 C24 C35 H34 H34A CONECT C33 3 C28 C32 H33 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 O6 CONECT C3 3 C13 C2 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 O6 C7 CONECT O6 2 C2 C5 CONECT C7 3 C12 C5 C8 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C16 C14 CONECT N25 2 C24 N26 CONECT N26 3 N25 N27 C28 CONECT N27 2 C23 N26 CONECT C28 3 C33 N26 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C33 C31 H32 CONECT C35 3 C34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 HO37 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H33 1 C33 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HO37 1 O37 END HET ZAA 63 HETSYN ZAA 2-(5-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL) HETSYN 2 ZAA -2-PHENYL-2H-1,2,3-TRIAZOL-4-YL)ACETIC ACID HETNAM ZAA (5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benz HETNAM 2 ZAA yl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid FORMUL ZAA C29 H26 N4 O4 RESIDUE ZAB 35 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB HA2 HA3 CONECT CB 3 CA CG2 CG1 CONECT CG2 3 CB CD2 HG2 CONECT CD2 3 CG2 CE HD2 CONECT CE 3 CD2 CD1 HE CONECT CD1 3 CE CG1 NG CONECT CG1 3 CB CD1 HG1 CONECT NG 2 CD1 NI CONECT NI 2 NG CI CONECT CI 3 NI CJ2 CJ1 CONECT CJ2 3 CI CK2 HJ2 CONECT CK2 3 CJ2 CL HK2 CONECT CL 3 CK2 CK1 HL CONECT CK1 3 CL CJ1 CM CONECT CJ1 3 CI CK1 HJ1 CONECT CM 4 CK1 C HM2 HM3 CONECT C 3 CM O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HG2 1 CG2 CONECT HD2 1 CD2 CONECT HE 1 CE CONECT HG1 1 CG1 CONECT HJ2 1 CJ2 CONECT HK2 1 CK2 CONECT HL 1 CL CONECT HJ1 1 CJ1 CONECT HM2 1 CM CONECT HM3 1 CM CONECT HXT 1 OXT END HET ZAB 35 HETNAM ZAB (3-{(Z)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC A HETNAM 2 ZAB CID FORMUL ZAB C15 H15 N3 O2 RESIDUE ZAD 31 CONECT O2P 2 P H2P CONECT P 4 O2P O1P O3G OXT CONECT O1P 1 P CONECT O3G 2 P C3G CONECT C3G 4 O3G C2G H3G1 H3G2 CONECT C2G 4 C3G O2G C1G H2G CONECT O2G 2 C2G HA CONECT C1G 4 C2G N9 H1G1 H1G2 CONECT N9 3 C1G C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H6N1 H6N2 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT OXT 2 P HOT CONECT H2P 1 O2P CONECT HOT 1 OXT CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H2G 1 C2G CONECT HA 1 O2G CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET ZAD 31 HETNAM ZAD (S)-1'-(2',3'-DIHYDROXYPROPYL)-ADENINE FORMUL ZAD C8 H12 N5 O5 P1 RESIDUE ZAE 26 CONECT N 3 CA C10 H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C10 4 N H11 H12 H13 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C10 END HET ZAE 26 HETNAM ZAE N-methyl-D-phenylalanine FORMUL ZAE C10 H13 N1 O2 RESIDUE ZAF 60 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 HOB1 CONECT C2A 4 C2 CP1 H2A1 H2A2 CONECT C2 4 C1 C2A O3 H2 CONECT CP1 3 C2A CP2 CP6 CONECT CP2 3 CP1 CP3 HP2 CONECT CP3 3 CP2 CP4 HP3 CONECT CP4 3 CP3 CP5 HP4 CONECT CP5 3 CP4 CP6 HP5 CONECT CP6 3 CP1 CP5 HP6 CONECT O3 2 C2 P3 CONECT P3 4 O3 O3A O3B C4 CONECT O3A 1 P3 CONECT O3B 2 P3 HOB3 CONECT C4 4 P3 C4A N5 H4 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT N5 3 C4 C6 HN5 CONECT C6 3 N5 O6 C7 CONECT O6 1 C6 CONECT C7 4 C6 C7A N8 H7 CONECT C7A 4 C7 H7A1 H7A2 H7A3 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O9 O10 CONECT O9 1 C9 CONECT O10 2 C9 C11 CONECT C11 4 O10 C1X H111 H112 CONECT C1X 3 C11 C2X C6X CONECT C2X 3 C1X C3X HP2' CONECT C3X 3 C2X C4X HP3' CONECT C4X 3 C3X C5X HP4' CONECT C5X 3 C4X C6X HP5' CONECT C6X 3 C1X C5X HP6' CONECT HOB1 1 O1B CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2 1 C2 CONECT HP2 1 CP2 CONECT HP3 1 CP3 CONECT HP4 1 CP4 CONECT HP5 1 CP5 CONECT HP6 1 CP6 CONECT HOB3 1 O3B CONECT H4 1 C4 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT HN8 1 N8 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HP2' 1 C2X CONECT HP3' 1 C3X CONECT HP4' 1 C4X CONECT HP5' 1 C5X CONECT HP6' 1 C6X END HET ZAF 60 HETNAM ZAF O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL HETNAM 2 ZAF )HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID FORMUL ZAF C22 H27 N2 O8 P1 RESIDUE ZAH 43 CONECT C1 3 O2 O20 C3 CONECT O2 1 C1 CONECT O20 2 C1 H20 CONECT C3 4 C1 C4 N7 H3 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 N7 H6C1 H6C2 CONECT N7 3 C3 C6 C8 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 N14 H10 CONECT C11 4 C10 H111 H112 H113 CONECT N14 3 C10 C15 H14 CONECT C15 3 N14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 C18 CONECT C18 4 O17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 HA CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H20 1 O20 CONECT H3 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H14 1 N14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HA 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET ZAH 43 HETSYN ZAH Z-ALA PROLINAL HETNAM ZAH N-[(BENZYLOXY)CARBONYL]-L-ALANYL-L-PROLINE FORMUL ZAH C16 H20 N2 O5 RESIDUE ZAL 29 CONECT C1 4 C2 C6 CB H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C1 C5 H6 H6A CONECT N 3 CA HN HNA CONECT CA 4 N CB C HA CONECT CB 4 C1 CA HB HBA CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET ZAL 29 HETNAM ZAL 3-cyclohexyl-D-alanine FORMUL ZAL C9 H17 N1 O2 RESIDUE ZAM 54 CONECT C13 4 C02 N16 H131 H132 CONECT C21 3 N16 O22 C23 CONECT C27 3 C04 N28 O29 CONECT C30 4 N28 C37 H301 H302 CONECT C33 4 N28 H331 H332 H333 CONECT C01 3 C02 C06 N10 CONECT C02 3 C13 C01 C03 CONECT C03 3 C02 C04 H03 CONECT C04 3 C27 C03 C05 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT N10 3 C01 H101 H102 CONECT N16 3 C13 C21 C17 CONECT C17 4 N16 H171 H172 H173 CONECT O22 1 C21 CONECT C23 4 C21 H231 H232 H233 CONECT N28 3 C27 C30 C33 CONECT O29 1 C27 CONECT C37 3 C30 C38 N41 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 C47 CONECT C40 3 C39 N41 C51 CONECT N41 3 C37 C40 C43 CONECT C43 4 N41 H431 H432 H433 CONECT C47 3 C39 C48 H47 CONECT C48 3 C47 C52 H48 CONECT C51 3 C40 C52 H51 CONECT C52 3 C48 C51 H52 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H38 1 C38 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H51 1 C51 CONECT H52 1 C52 END HET ZAM 54 HETNAM ZAM 3-[(ACETYL-METHYL-AMINO)-METHYL]-4-AMINO-N-METHYL-N-(1- HETNAM 2 ZAM METHYL-1H-INDOL-2-YLMETHYL)-BENZAMIDE FORMUL ZAM C22 H26 N4 O2 RESIDUE ZAN 48 CONECT PA 4 O1A O2A N3A O5' CONECT PB 4 O1B O2B N3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT O1A 2 PA H1 CONECT O1B 2 PB H2 CONECT O1G 2 PG H3 CONECT O2A 1 PA CONECT O2B 1 PB CONECT O2G 2 PG H4 CONECT N3A 3 PA PB H5 CONECT O3B 2 PB PG CONECT O3G 1 PG CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H6 H7 CONECT C4' 4 C5' O4' C3' H8 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H9 CONECT O3' 2 C3' H10 CONECT C2' 4 C3' O2' C1' H11 CONECT O2' 2 C2' H12 CONECT C1' 4 O4' C2' N9 H13 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H14 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H15 H16 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H17 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1 1 O1A CONECT H2 1 O1B CONECT H3 1 O1G CONECT H4 1 O2G CONECT H5 1 N3A CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 C4' CONECT H9 1 C3' CONECT H10 1 O3' CONECT H11 1 C2' CONECT H12 1 O2' CONECT H13 1 C1' CONECT H14 1 C8 CONECT H15 1 N6 CONECT H16 1 N6 CONECT H17 1 C2 END HET ZAN 48 HETNAM ZAN 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl] HETNAM 2 ZAN amino}phosphoryl]adenosine FORMUL ZAN C10 H17 N6 O12 P3 RESIDUE ZAP 43 CONECT C1 3 C2 N1 N2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 N3 P H8 CONECT C9 3 N3 O3 O4 CONECT C10 4 C11 O4 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N1 2 C1 HN1 CONECT N2 3 C1 HN21 HN22 CONECT N3 3 C8 C9 HN3 CONECT O3 1 C9 CONECT O4 2 C9 C10 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT P 4 C8 O1P O2P O3P CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN3 1 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET ZAP 43 HETSYN ZAP Z-AMIDINOPHENYLMETHANE-PHOSPHONATE HETNAM ZAP [N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PH HETNAM 2 ZAP OSPHONATE FORMUL ZAP C16 H18 N3 O5 P1 RESIDUE ZAR 29 CONECT O1 1 C2 CONECT C2 3 O1 N3 C7 CONECT N3 3 C2 N4 HN3 CONECT N4 2 N3 C5 CONECT C5 3 N4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O18 CONECT C11 3 C10 C12 O15 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 O15 F16 F17 H14 CONECT O15 2 C11 C14 CONECT F16 1 C14 CONECT F17 1 C14 CONECT O18 2 C10 C19 CONECT C19 4 O18 H191 H192 H193 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET ZAR 29 HETNAM ZAR 6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-O HETNAM 2 ZAR NE FORMUL ZAR C12 H10 F2 N2 O3 RESIDUE ZAS 34 CONECT N53 2 N52 H53 CONECT N52 2 N53 N51 CONECT N51 2 N52 C5' CONECT C5' 4 N51 C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO8' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61 H62 CONECT H53 1 N53 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO8' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 END HET ZAS 34 HETNAM ZAS 5'-azido-5'-deoxyadenosine FORMUL ZAS C10 H13 N8 O3 1+ RESIDUE ZAT 54 CONECT NAA 2 CAK HAA CONECT CAK 3 NAA NAB NAC CONECT NAB 3 CAK HAB1 HAB2 CONECT NAC 3 CAK NAD HAC CONECT NAD 2 NAC CAL CONECT CAL 3 NAD CAM CAN CONECT CAM 4 CAL HAM1 HAM2 HAM3 CONECT CAN 3 CAL CAS CAO CONECT CAS 3 CAN CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAR CAP NAE CONECT NAE 3 CAQ CAT HAE CONECT CAT 3 NAE OBD NAF CONECT OBD 1 CAT CONECT NAF 3 CAT CAU HAF CONECT CAU 3 NAF CAZ CAV CONECT CAZ 3 CAU CAY HAZ CONECT CAY 3 CAZ CAX HAY CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV CAX HAW CONECT CAX 3 CAY CAW CBA CONECT CBA 3 CAX CBB NAG CONECT CBB 4 CBA HBB1 HBB2 HBB3 CONECT NAG 2 CBA NAH CONECT NAH 3 NAG CBC HAH CONECT CBC 3 NAH NAJ NAI CONECT NAJ 2 CBC HAJ CONECT NAI 3 CBC HAI1 HAI2 CONECT HAA 1 NAA CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAC 1 NAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAM3 1 CAM CONECT HAS 1 CAS CONECT HAO 1 CAO CONECT HAR 1 CAR CONECT HAP 1 CAP CONECT HAE 1 NAE CONECT HAF 1 NAF CONECT HAZ 1 CAZ CONECT HAV 1 CAV CONECT HAY 1 CAY CONECT HAW 1 CAW CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBB3 1 CBB CONECT HAH 1 NAH CONECT HAJ 1 NAJ CONECT HAI1 1 NAI CONECT HAI2 1 NAI END HET ZAT 54 HETNAM ZAT 4,4'-DIACETYLDIPHENYLUREA-BIS(GUANYLHYDRAZONE) FORMUL ZAT C19 H24 N10 O1 RESIDUE ZAW 22 CONECT C01 3 C06 C04 H1 CONECT C06 3 C01 C05 H2 CONECT C05 3 C06 N01 H3 CONECT N01 2 C05 C03 CONECT C03 3 N01 C04 H4 CONECT C04 3 C01 C03 C02 CONECT C02 3 C04 O01 C07 CONECT O01 1 C02 CONECT C07 3 C02 C08 C12 CONECT C08 3 C07 C09 H5 CONECT C09 3 C08 C10 H6 CONECT C10 3 C09 N02 H7 CONECT N02 2 C10 C12 CONECT C12 3 C07 N02 H8 CONECT H1 1 C01 CONECT H2 1 C06 CONECT H3 1 C05 CONECT H4 1 C03 CONECT H5 1 C08 CONECT H6 1 C09 CONECT H7 1 C10 CONECT H8 1 C12 END HET ZAW 22 HETNAM ZAW di(pyridin-3-yl)methanone FORMUL ZAW C11 H8 N2 O1 RESIDUE ZB6 32 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 N07 H4 CONECT C03 4 C02 C04 H5 H6 CONECT C04 4 C03 C05 H7 H8 CONECT C05 4 C04 C06 H9 H10 CONECT C06 4 C05 N07 C13 H11 CONECT N07 3 C02 C06 C08 CONECT C08 3 N07 O09 C10 CONECT O09 1 C08 CONECT C10 4 C08 C11 H12 H13 CONECT C11 4 C10 S12 H14 H15 CONECT S12 2 C11 H16 CONECT C13 3 C06 O14 O15 CONECT O14 1 C13 CONECT O15 2 C13 H17 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C04 CONECT H8 1 C04 CONECT H9 1 C05 CONECT H10 1 C05 CONECT H11 1 C06 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 S12 CONECT H17 1 O15 END HET ZB6 32 HETNAM ZB6 (2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-ca HETNAM 2 ZB6 rboxylic acid FORMUL ZB6 C10 H17 N1 O3 S1 RESIDUE ZBA 65 CONECT O18 1 C44 CONECT C44 3 O18 C45 O17 CONECT C45 4 C44 C46 H45 H45A CONECT C46 3 C45 C48 C47 CONECT C48 3 C46 H48 H48A CONECT C47 4 C46 H47 H47A H47B CONECT O17 2 C44 C31 CONECT C31 4 O17 C30 C32 H31 CONECT C30 4 C31 C29 H30 H30A CONECT C32 3 C31 C39 C33 CONECT C39 4 C32 H39 H39A H39B CONECT C33 3 C32 C34 H33 CONECT C34 4 C33 O10 C29 H34 CONECT O10 2 C34 C25 CONECT C29 4 C30 C34 C38 C28 CONECT C38 4 C29 O12 H38 H38A CONECT O12 2 C38 C40 CONECT C40 3 O12 C41 O13 CONECT C41 4 C40 H41 H41A H41B CONECT O13 1 C40 CONECT C28 4 C29 C37 C35 C27 CONECT C37 4 C28 H37 H37A H37B CONECT C35 4 C28 C25 C36 O11 CONECT C25 4 O10 C35 C26 H25 CONECT C36 4 C35 O11 H36 H36A CONECT O11 2 C35 C36 CONECT C27 4 C28 C26 O14 H27 CONECT C26 4 C25 C27 O16 H26 CONECT O16 2 C26 HO16 CONECT O14 2 C27 C42 CONECT C42 3 O14 O15 C43 CONECT O15 1 C42 CONECT C43 4 C42 H43 H43A H43B CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H25 1 C25 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H27 1 C27 CONECT H26 1 C26 CONECT HO16 1 O16 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 END HET ZBA 65 HETNAM ZBA 12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol-4,15-diacet HETNAM 2 ZBA ate-8-isovalerate FORMUL ZBA C24 H32 O9 RESIDUE ZBC 29 CONECT P 4 O3G O1P O2P OXT CONECT BR5 1 C5 CONECT C5 3 BR5 C4 C6 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H41N H42N CONECT N3 2 C4 C2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1G CONECT C1G 4 N1 C2G H1G1 H1G2 CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G HA CONECT C3G 4 C2G O3G H3G1 H3G2 CONECT O3G 2 P C3G CONECT O1P 1 P CONECT O2P 2 P H2P CONECT OXT 2 P HXT CONECT H2P 1 O2P CONECT HXT 1 OXT CONECT H6 1 C6 CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H2G 1 C2G CONECT HA 1 O2G CONECT H3G1 1 C3G CONECT H3G2 1 C3G END HET ZBC 29 HETNAM ZBC (2S)-3-(4-AMINO-5-BROMO-2-OXOPYRIMIDIN-1(2H)-YL)-2-HYDR HETNAM 2 ZBC OXYPROPYL DIHYDROGEN PHOSPHATE FORMUL ZBC C7 H11 Br1 N3 O6 P1 RESIDUE ZBF 56 CONECT O7 1 C CONECT C 3 O7 N C1 CONECT N 3 C C12 O CONECT C12 3 N C19 C13 CONECT C19 3 C12 C18 H1 CONECT C18 3 C19 C17 H2 CONECT C17 3 C18 C14 H3 CONECT C14 3 C17 C15 C13 CONECT C15 2 C14 C16 CONECT C16 2 C15 H4 CONECT C13 3 C12 C14 H5 CONECT O 2 N H6 CONECT C1 4 C C2 H7 H8 CONECT C2 4 C1 C3 H9 H10 CONECT C3 4 C2 C9 N1 H11 CONECT C9 3 C3 O6 N3 CONECT O6 1 C9 CONECT N3 3 C9 C10 H12 CONECT C10 4 N3 C11 H13 H14 CONECT C11 3 C10 O5 O4 CONECT O5 1 C11 CONECT O4 2 C11 H15 CONECT N1 3 C3 C4 H16 CONECT C4 3 N1 O3 C5 CONECT O3 1 C4 CONECT C5 4 C4 C6 H17 H18 CONECT C6 4 C5 C7 H19 H20 CONECT C7 4 C6 N2 C8 H21 CONECT N2 3 C7 H22 H23 CONECT C8 3 C7 O2 O1 CONECT O2 1 C8 CONECT O1 2 C8 H25 CONECT H1 1 C19 CONECT H2 1 C18 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C13 CONECT H6 1 O CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 N3 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 O4 CONECT H16 1 N1 CONECT H17 1 C5 CONECT H18 1 C5 CONECT H19 1 C6 CONECT H20 1 C6 CONECT H21 1 C7 CONECT H22 1 N2 CONECT H23 1 N2 CONECT H25 1 O1 END HET ZBF 56 HETNAM ZBF L-gamma-glutamyl-N-(3-ethynylphenyl)-N-hydroxy-L-glutam HETNAM 2 ZBF inylglycine FORMUL ZBF C20 H24 N4 O8 RESIDUE ZBR 21 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 BR2 H7 H7A CONECT C8 4 C3 BR1 H8 H8A CONECT C9 4 C5 BR3 H9 H9A CONECT BR1 1 C8 CONECT BR2 1 C7 CONECT BR3 1 C9 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 END HET ZBR 21 HETNAM ZBR 1,3,5-tris(bromomethyl)benzene FORMUL ZBR C9 H9 Br3 RESIDUE ZBT 22 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 4 N3 C5 H4 H12 CONECT C5 4 S1 C4 H5 H13 CONECT C6 4 C2 C7 C9 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C4 CONECT H13 1 C5 END HET ZBT 22 HETSYN ZBT 2-sec-butyl-4,5-dihydrothiazole HETNAM ZBT 2-[(1S)-1-methylpropyl]-4,5-dihydro-1,3-thiazole FORMUL ZBT C7 H13 N1 S1 RESIDUE ZBU 28 CONECT O1P 2 P H1P CONECT P 4 O1P O2P O3G O3P CONECT O2P 1 P CONECT O3G 2 P C3G CONECT C3G 4 O3G C2G H3G1 H3G2 CONECT C2G 4 C3G O2G C1G H2G CONECT O2G 2 C2G HA CONECT C1G 4 C2G N1 H1G1 H1G2 CONECT N1 3 C1G C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 BR5 C4 CONECT BR5 1 C5 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT O3P 2 P H3P CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H2G 1 C2G CONECT HA 1 O2G CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H6 1 C6 CONECT H3 1 N3 END HET ZBU 28 HETNAM ZBU (S)-1'-(2',3'-DIHYDROXYPROPYL)-5-BROMO-URACIL FORMUL ZBU C7 H10 Br1 N2 O7 P1 RESIDUE ZBZ 26 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT SG 2 CB CAM CONECT CA 4 C N CB HA CONECT CB 4 SG CA HB HBA CONECT OAC 1 CAM CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE CAI HAG CONECT CAH 3 CAF CAN HAH CONECT CAI 3 CAG CAN HAI CONECT CAM 3 SG OAC CAN CONECT CAN 3 CAH CAI CAM CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HXT 1 OXT END HET ZBZ 26 HETNAM ZBZ S-(phenylcarbonyl)-L-cysteine FORMUL ZBZ C10 H11 N1 O3 S1 RESIDUE ZCL 23 CONECT N 3 CA H H2 CONECT O 1 C CONECT CLZ 1 CZ CONECT CE2 3 CD2 CZ HE2 CONECT CE1 3 CLE1 CD1 CZ CONECT CLE1 1 CE1 CONECT CD2 3 CE2 CG HD2 CONECT CD1 3 CE1 CG HD1 CONECT CB 4 CG CA HB3 HB2 CONECT C 3 O CA OXT CONECT CZ 3 CLZ CE2 CE1 CONECT CG 3 CD2 CD1 CB CONECT CA 4 N CB C HA CONECT H 1 N CONECT H2 1 N CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HB3 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET ZCL 23 HETNAM ZCL 3,4-dichloro-L-phenylalanine FORMUL ZCL C9 H9 Cl2 N1 O2 RESIDUE ZCT 72 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C15 CONECT C15 4 O3 C16 C14 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C14 CONECT C6 3 C5 O4 C7 CONECT O4 1 C6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 O5 C9 CONECT O5 2 C8 HO5 CONECT C9 3 C8 C10 H9 CONECT C14 3 C15 C5 C13 CONECT C13 3 C14 O7 C12 CONECT O7 1 C13 CONECT C12 3 C7 C13 C11 CONECT C11 3 C12 O6 C10 CONECT O6 2 C11 HO6 CONECT C10 3 C9 C11 C26 CONECT C26 3 C10 C27 C25 CONECT C27 3 C26 O13 C28 CONECT O13 2 C27 HO13 CONECT C28 3 C27 C29 C23 CONECT C29 3 C28 O14 C30 CONECT O14 1 C29 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 O12 C23 CONECT O12 2 C24 HO12 CONECT C23 3 C28 C24 C22 CONECT C22 3 C23 O11 C21 CONECT O11 1 C22 CONECT C21 3 C22 C30 C20 CONECT C30 3 C29 C21 C31 CONECT C31 4 C30 C32 O10 H31 CONECT C32 4 C31 H32 H32A H32B CONECT O10 2 C31 C19 CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 O10 C20 C18 H19 CONECT C18 4 C19 C17 H18 H18A CONECT C17 3 C18 O9 O8 CONECT O9 2 C17 HO9 CONECT O8 1 C17 CONECT H3 1 C3 CONECT H15 1 C15 CONECT H31 1 C31 CONECT H19 1 C19 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO5 1 O5 CONECT H9 1 C9 CONECT HO6 1 O6 CONECT HO13 1 O13 CONECT H25 1 C25 CONECT HO12 1 O12 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HO9 1 O9 END HET ZCT 72 HETNAM ZCT 2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimet HETNAM 2 ZCT hyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydr HETNAM 3 ZCT o-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic HETNAM 4 ZCT acid FORMUL ZCT C32 H26 O14 RESIDUE ZCY 29 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1G CONECT C1G 4 N1 C2G H1G1 H1G2 CONECT C2G 4 C1G O2G C3G H2 CONECT O2G 2 C2G H2G CONECT C3G 4 C2G O3G H3G1 H3G2 CONECT O3G 2 C3G P CONECT P 4 O3G O2P O1P OXT CONECT O2P 2 P H2P CONECT O1P 1 P CONECT OXT 2 P HXT CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H2G 1 O2G CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H2P 1 O2P CONECT H2 1 C2G CONECT HXT 1 OXT END HET ZCY 29 HETNAM ZCY (S)-1'-(2',3'-DIHYDROXYPROPYL)-CYTOSINE FORMUL ZCY C7 H12 N3 O6 P1 RESIDUE ZD6 54 CONECT CAK 4 CAM CBC HAK1 HAK2 CONECT CAM 4 CAK NBD HAM1 HAM2 CONECT NBD 3 CAM CAB CAN CONECT CAB 4 NBD HAB1 HAB2 HAB3 CONECT CAN 4 NBD CAL HAN1 HAN2 CONECT CAL 4 CAN CBC HAL1 HAL2 CONECT CBC 4 CAK CAL CAO HBC CONECT CAO 4 CBC OAT HAO1 HAO2 CONECT OAT 2 CAO CAY CONECT CAY 3 OAT CAI CAX CONECT CAI 3 CAY C4 HAI CONECT CAX 3 CAY OAS CAJ CONECT OAS 2 CAX CAA CONECT CAA 4 OAS HAA1 HAA2 HAA3 CONECT CAJ 3 CAX C5 HAJ CONECT C5 3 CAJ C4 C6 CONECT C4 3 CAI C5 N3 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAR CONECT NAR 2 C6 CAW CONECT CAW 3 NAR CAF CAV CONECT CAF 3 CAW CAE HAF CONECT CAE 3 CAF CAU HAE CONECT CAU 3 CAE BR CAH CONECT BR 1 CAU CONECT CAH 3 CAU CAV HAH CONECT CAV 3 CAW CAH FAC CONECT FAC 1 CAV CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HBC 1 CBC CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAI 1 CAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAJ 1 CAJ CONECT H3 1 N3 CONECT H2 1 C2 CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH 1 CAH END HET ZD6 54 HETNAM ZD6 4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDI HETNAM 2 ZD6 N-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE FORMUL ZD6 C22 H24 Br1 F1 N4 O2 RESIDUE ZD9 33 CONECT C1 3 N2 C6 O7 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 C39 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C11 CONECT C6 3 C1 C5 C8 CONECT O7 1 C1 CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 C38 CONECT C11 3 C5 C10 H11 CONECT C12 4 C9 N13 H12 H12A CONECT N13 3 C12 C14 HN13 CONECT C14 2 N13 C15 CONECT C15 2 C14 C16 CONECT C16 4 C15 H16 H16A H16B CONECT C38 4 C10 H38 H38A H38B CONECT C39 4 C3 H39 H39A H39B CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 END HET ZD9 33 HETNAM ZD9 2,7-dimethyl-6-[(prop-1-yn-1-ylamino)methyl]quinazolin- HETNAM 2 ZD9 4(3H)-one FORMUL ZD9 C14 H15 N3 O1 RESIDUE ZDM 72 CONECT C1 4 C2 C6 O49 H1 CONECT O1 2 C9 C10 CONECT C2 4 C1 C3 O55 H2 CONECT O2 2 C8 HO2 CONECT C3 4 C2 C4 O7 H3 CONECT O3 2 C5 HO3 CONECT C4 4 C3 O5 C57 H4 CONECT O4 2 C7 HO4 CONECT C5 4 O3 C7 C10 H5 CONECT O5 2 C4 C6 CONECT C6 4 C1 O5 O16 H6 CONECT O6 2 C11 H101 CONECT C7 4 O4 C5 C8 H7 CONECT O7 2 C3 C10 CONECT C8 4 O2 C7 C9 H8 CONECT C9 4 O1 C8 C11 H9 CONECT C10 4 O1 C5 O7 H10 CONECT C11 4 O6 C9 H11 H16 CONECT O16 2 C6 C18 CONECT C18 4 O16 C19 H18 H18A CONECT C19 4 C18 C22 H19 H19A CONECT C22 4 C19 C25 H22 H20 CONECT C25 4 C22 C28 H25 H221 CONECT C28 4 C25 C31 H28 H28A CONECT C31 4 C28 C34 H31 H26 CONECT C34 4 C31 C20 H34 H34A CONECT O49 2 C1 HO49 CONECT O55 2 C2 HO55 CONECT C57 4 C4 O61 H57 H57A CONECT O61 2 C57 HO61 CONECT C20 4 C34 C21 H341 H35 CONECT C21 4 C20 H36 H37 H38 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H101 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C11 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H20 1 C22 CONECT H25 1 C25 CONECT H221 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H26 1 C31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HO49 1 O49 CONECT HO55 1 O55 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT HO61 1 O61 CONECT H341 1 C20 CONECT H35 1 C20 CONECT H36 1 C21 CONECT H37 1 C21 CONECT H38 1 C21 END HET ZDM 72 HETSYN ZDM nonyl-beta-D-maltoside HETNAM ZDM nonyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside FORMUL ZDM C21 H40 O11 RESIDUE ZDP 30 CONECT OAE 2 CAP HOAE CONECT CAP 3 OAE OAG CAS CONECT OAG 1 CAP CONECT CAS 4 CAP NAB CAK HAS CONECT NAB 3 CAS HAB1 HAB2 CONECT CAK 4 CAS CAJ HAK1 HAK2 CONECT CAJ 4 CAK CAM HAJ1 HAJ2 CONECT CAM 4 CAJ CAT HAM1 HAM2 CONECT CAT 4 CAM NAC CAQ CAN CONECT NAC 3 CAT HAC1 HAC2 CONECT CAQ 3 CAT OAH OAF CONECT OAH 2 CAQ HOAH CONECT OAF 1 CAQ CONECT CAN 4 CAT HAN1 HAN2 HAN3 CONECT HOAE 1 OAE CONECT HAS 1 CAS CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HOAH 1 OAH CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN END HET ZDP 30 HETNAM ZDP (2S,6S)-2,6-DIAMINO-2-METHYLHEPTANEDIOIC ACID FORMUL ZDP C8 H16 N2 O4 RESIDUE ZDR 30 CONECT CAN 4 CAT HAN1 HAN2 HAN3 CONECT CAT 4 CAN NAC CAQ CAM CONECT NAC 3 CAT HAC1 HAC2 CONECT CAQ 3 CAT OAF OAH CONECT OAF 2 CAQ HOAF CONECT OAH 1 CAQ CONECT CAM 4 CAT CAJ HAM1 HAM2 CONECT CAJ 4 CAM CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAS HAK1 HAK2 CONECT CAS 4 CAK NAB CAP HAS CONECT NAB 3 CAS HAB1 HAB2 CONECT CAP 3 CAS OAE OAG CONECT OAE 2 CAP HOAE CONECT OAG 1 CAP CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HOAF 1 OAF CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAS 1 CAS CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HOAE 1 OAE END HET ZDR 30 HETNAM ZDR (2R,6S)-2,6-DIAMINO-2-METHYLHEPTANEDIOIC ACID FORMUL ZDR C8 H16 N2 O4 RESIDUE ZDU 44 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A C5G H5B1 H5B2 CONECT C5G 4 C5B N5D H5G1 H5G2 CONECT N5D 3 C5G H5D1 H5D2 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5G1 1 C5G CONECT H5G2 1 C5G CONECT H5D1 1 N5D CONECT H5D2 1 N5D CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET ZDU 44 HETNAM ZDU 5-(3-AMINOPROPYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE FORMUL ZDU C12 H20 N3 O8 P1 RESIDUE ZDV 17 CONECT C1 3 C2 C21 H1 CONECT C2 3 C1 C3 C18 CONECT C3 4 C2 N9 H3 H3A CONECT N9 3 C3 HN9 H2 CONECT C18 3 C2 C19 H18 CONECT C19 3 C18 F7 C20 CONECT F7 1 C19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C1 C20 H21 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN9 1 N9 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H2 1 N9 END HET ZDV 17 HETNAM ZDV 1-(3-fluorophenyl)methanamine FORMUL ZDV C7 H8 F1 N1 RESIDUE ZE8 28 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 N1 C5 H3 CONECT C1' 4 N1 C2' O4' H4 CONECT C2' 4 C1' O2' C3' H5 CONECT O2' 2 C2' H6 CONECT C3' 4 C2' O3' C4' H7 CONECT O3' 2 C3' H8 CONECT C4' 4 C3' O4' C5' H9 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H10 H11 CONECT O5' 2 C5' H12 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C1' CONECT H5 1 C2' CONECT H6 1 O2' CONECT H7 1 C3' CONECT H8 1 O3' CONECT H9 1 C4' CONECT H10 1 C5' CONECT H11 1 C5' CONECT H12 1 O5' END HET ZE8 28 HETNAM ZE8 Zebularine FORMUL ZE8 C9 H12 N2 O5 RESIDUE ZEA 29 CONECT O16 2 C14 H16 CONECT C14 4 O16 C13 H141 H142 CONECT C13 3 C14 C15 C12 CONECT C15 4 C13 H151 H152 H153 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 N10 H111 H112 CONECT N10 3 C11 C6 H10 CONECT C6 3 N10 C5 N1 CONECT C5 3 C6 N9 C4 CONECT N9 2 C5 C8 CONECT C4 3 C5 N7 N3 CONECT N7 3 C4 C8 H7 CONECT C8 3 N9 N7 H8 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT H16 1 O16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H2 1 C2 END HET ZEA 29 HETSYN ZEA TRANS-ZEATIN HETNAM ZEA (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol FORMUL ZEA C10 H13 N5 O1 RESIDUE ZEB 31 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2 1 O2' CONECT H3' 1 C3' CONECT HO3 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5 1 O5' END HET ZEB 31 HETNAM ZEB 4-HYDROXY-3,4-DIHYDRO-ZEBULARINE FORMUL ZEB C9 H14 N2 O6 RESIDUE ZEC 20 CONECT O1 2 C2 HO1 CONECT C2 3 O1 C7 C3 CONECT C7 3 C2 C6 H7 CONECT C6 3 C7 S8 C5 CONECT S8 2 C6 C9 CONECT C9 3 S8 S11 N10 CONECT S11 4 C9 N14 O13 O12 CONECT N14 3 S11 H141 H142 CONECT O13 1 S11 CONECT O12 1 S11 CONECT N10 2 C9 C5 CONECT C5 3 C6 N10 C4 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT HO1 1 O1 CONECT H7 1 C7 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H4 1 C4 CONECT H3 1 C3 END HET ZEC 20 HETNAM ZEC 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE FORMUL ZEC C7 H6 N2 O3 S2 RESIDUE ZED 40 CONECT CZ1 3 CZ2 CZ6 HZ1 CONECT CZ2 3 CZ1 CZ3 SZ1 CONECT CZ3 3 CZ2 CZ4 HZ3 CONECT CZ4 3 CZ3 CZ5 HZ4 CONECT CZ5 3 CZ4 CZ6 HZ5 CONECT CZ6 3 CZ1 CZ5 HZ6 CONECT CZ7 4 CZ8 CZ9 NZ1 HZ7 CONECT CZ8 3 CZ7 OZ1 OZ2 CONECT CZ9 4 CZ7 CZA HZ91 HZ92 CONECT CZA 4 CZ9 CZB SZ1 H100 CONECT CZB 4 CZA NZ1 H111 H112 CONECT CZC 4 CZD H121 H122 H123 CONECT CZD 4 CZC CZE CZF H133 CONECT CZE 3 CZD OZ3 NZ1 CONECT CZF 4 CZD SZ2 H151 H152 CONECT OZ1 2 CZ8 HOZ1 CONECT OZ2 1 CZ8 CONECT OZ3 1 CZE CONECT NZ1 3 CZ7 CZB CZE CONECT SZ1 2 CZ2 CZA CONECT SZ2 2 CZF HSZ2 CONECT HZ1 1 CZ1 CONECT HZ3 1 CZ3 CONECT HZ4 1 CZ4 CONECT HZ5 1 CZ5 CONECT HZ6 1 CZ6 CONECT HZ7 1 CZ7 CONECT HZ91 1 CZ9 CONECT HZ92 1 CZ9 CONECT H100 1 CZA CONECT H111 1 CZB CONECT H112 1 CZB CONECT H121 1 CZC CONECT H122 1 CZC CONECT H123 1 CZC CONECT H133 1 CZD CONECT H151 1 CZF CONECT H152 1 CZF CONECT HOZ1 1 OZ1 CONECT HSZ2 1 SZ2 END HET ZED 40 HETSYN ZED ZOFENOPRILAT HETNAM ZED L-PROLINE, 1-[(2S)-3-MERCAPTO-2-METHYL-1-OXOPROPYL]-4-( HETNAM 2 ZED PHENYLTHIO)-, 4S FORMUL ZED C15 H19 N1 O3 S2 RESIDUE ZEM 76 CONECT ZN 4 NA NB NC ND CONECT NA 3 ZN C1A C4A CONECT NB 3 ZN C1B C4B CONECT NC 3 ZN C1C C4C CONECT ND 3 ZN C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B OZ C4A CONECT OZ 2 CHB HZ CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B HHC CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT C2C 3 C1C CMC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 3 C4C C2C CAC CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HZ 1 OZ CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET ZEM 76 HETSYN ZEM ZN(II)-(20-OXO-PROTOPORPHYRIN IX) HETNAM ZEM 20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II) FORMUL ZEM C34 H32 N4 O5 Zn1 RESIDUE ZEN 61 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C6 3 N1 C5 H6 CONECT C4 3 C3 C5 N7 CONECT N7 3 C4 C8 C12 CONECT C8 4 N7 C9 H82 H81 CONECT C9 4 C8 C10 H92 H91 CONECT C11 4 C12 C10 H112 H111 CONECT C12 4 N7 C11 H122 H121 CONECT C10 4 C9 C11 C13 H10 CONECT C13 3 C10 O23 N14 CONECT O23 1 C13 CONECT N14 3 C13 C15 C19 CONECT C15 4 N14 C16 H152 H151 CONECT C16 4 C15 N17 H162 H161 CONECT C18 4 C19 N17 H182 H181 CONECT C19 4 N14 C18 H192 H191 CONECT N17 3 C16 C18 S20 CONECT S20 4 N17 O21 O22 C24 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C24 3 S20 C25 C33 CONECT C25 3 C24 C26 H25 CONECT C33 3 C24 C34 H33 CONECT C34 3 C33 C27 H34 CONECT C26 3 C25 C27 C31 CONECT C27 3 C34 C26 C28 CONECT C28 3 C27 C29 H28 CONECT C30 3 C31 C29 H30 CONECT C31 3 C26 C30 H31 CONECT C29 3 C28 C30 CL32 CONECT CL32 1 C29 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H92 1 C9 CONECT H91 1 C9 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H10 1 C10 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H25 1 C25 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 END HET ZEN 61 HETNAM ZEN [4-(6-CHLORO-NAPHTHALENE-2-SULFONYL)-PIPERAZIN-1-YL]- ( HETNAM 2 ZEN 3,4,5,6-TETRAHYDRO-2H-[1,4']BIPYRIDINYL-4-YL)- METHANON HETNAM 3 ZEN E FORMUL ZEN C25 H27 Cl1 N4 O3 S1 RESIDUE ZER 45 CONECT O12 1 C12 CONECT C12 3 O12 O10 C1 CONECT O10 2 C12 C10 CONECT C10 4 O10 C11 C9P H1 CONECT C11 4 C10 H2 H3 H4 CONECT C9P 4 C10 C8P H5 H6 CONECT C1 3 C12 C2 C6 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 H7 CONECT C3 3 C2 C4 H8 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 H9 CONECT C5 3 C4 C6 H10 CONECT C6 3 C1 C5 C1P CONECT C1P 3 C6 C2P H11 CONECT C2P 3 C1P C3P H12 CONECT C3P 4 C2P C4P H13 H14 CONECT C4P 4 C3P C5P H15 H16 CONECT C5P 4 C4P C6P H17 H18 CONECT C6P 3 C5P O6P C7P CONECT O6P 1 C6P CONECT C7P 4 C6P C8P H19 H20 CONECT C8P 4 C9P C7P H21 H22 CONECT H1 1 C10 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C9P CONECT H6 1 C9P CONECT H7 1 O2 CONECT H8 1 C3 CONECT H9 1 O4 CONECT H10 1 C5 CONECT H11 1 C1P CONECT H12 1 C2P CONECT H13 1 C3P CONECT H14 1 C3P CONECT H15 1 C4P CONECT H16 1 C4P CONECT H17 1 C5P CONECT H18 1 C5P CONECT H19 1 C7P CONECT H20 1 C7P CONECT H21 1 C8P CONECT H22 1 C8P END HET ZER 45 HETSYN ZER Zearalenone HETNAM ZER (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydr HETNAM 2 ZER o-1H-2-benzoxacyclotetradecine-1,7(8H)-dione FORMUL ZER C18 H22 O5 RESIDUE ZES 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL6 CONECT C10 3 C3 N11 O34 CONECT N11 3 C10 C12 C14 CONECT C12 3 N11 N13 O33 CONECT N13 3 C4 C12 C27 CONECT C14 4 N11 C15 H141 H142 CONECT C15 3 C14 C18 C22 CONECT C18 3 C15 C19 F35 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 BR3 CONECT C21 3 C20 C22 H21 CONECT C22 3 C15 C21 H22 CONECT CL6 1 C6 CONECT C27 4 N13 C28 H271 H272 CONECT C28 3 C27 O31 O32 CONECT O31 1 C28 CONECT O32 2 C28 H32 CONECT O33 1 C12 CONECT O34 1 C10 CONECT F35 1 C18 CONECT BR3 1 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H32 1 O32 END HET ZES 37 HETNAM ZES [3-(4-BROMO-2-FLUORO-BENZYL)-7-CHLORO-2,4-DIOXO-3,4-DIH HETNAM 2 ZES YDRO-2H-QUINAZOLIN-1-YL]-ACETIC ACID FORMUL ZES C17 H11 Br1 Cl1 F1 N2 O4 RESIDUE ZEX 98 CONECT C6 3 C1 C5 C7 CONECT C17 4 C1 H171 H172 H173 CONECT C4 4 C3 C5 H41 H42 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C6 C17 C2 C16 CONECT C5 3 C6 C4 C18 CONECT C18 4 C5 H181 H182 H183 CONECT C16 4 C1 H161 H162 H163 CONECT O23 2 C23 H1 CONECT C26 3 C27 C21 C25 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C19 C10 CONECT C19 4 C9 H191 H192 H193 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C20 C14 CONECT C20 4 C13 H201 H202 H203 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C35 H15 CONECT C35 3 C15 C34 H35 CONECT C34 3 C35 C33 H34 CONECT C33 3 C34 C40 C32 CONECT C40 4 C33 H401 H402 H403 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C39 C28 CONECT C39 4 C29 H391 H392 H393 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT C21 4 C26 C36 C37 C22 CONECT C36 4 C21 H361 H362 H363 CONECT C37 4 C21 H371 H372 H373 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 O23 C22 C24 H23 CONECT C24 4 C23 C25 C38 H24 CONECT C25 3 C26 C24 H25 CONECT C38 4 C24 H381 H382 H383 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H1 1 O23 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H35 1 C35 CONECT H34 1 C34 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 END HET ZEX 98 HETSYN ZEX ZEAXANTHIN HETNAM ZEX (3S,5R,6S,3'S,5'R,6'S) BETA-CAROTENE-3,23-DIOL FORMUL ZEX C40 H56 O2 RESIDUE ZEZ 29 CONECT C15 4 C13 H15 H15A H15B CONECT C13 3 C15 C14 C12 CONECT C14 4 C13 O16 H14 H14A CONECT O16 2 C14 HO16 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 N10 H11 H11A CONECT N10 3 C11 C1 HN10 CONECT C1 3 N10 C6 N2 CONECT C6 3 C1 N7 C5 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C5 HN9 CONECT C5 3 C6 N9 N4 CONECT N4 2 C5 C3 CONECT C3 3 N4 N2 H3 CONECT N2 2 C1 C3 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO16 1 O16 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN10 1 N10 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H3 1 C3 END HET ZEZ 29 HETSYN ZEZ CIS-ZEATIN HETNAM ZEZ (2Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol FORMUL ZEZ C10 H13 N5 O1 RESIDUE ZF0 20 CONECT N3 3 C9 HN3 H2 CONECT C9 4 N3 C10 H9 H9A CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H13 H13A H13B CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 H16 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H2 1 N3 END HET ZF0 20 HETNAM ZF0 1-(3-methylphenyl)methanamine FORMUL ZF0 C8 H11 N1 RESIDUE ZFB 42 CONECT N1 3 C1 C9 HN1 CONECT C1 3 N1 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 4 N1 C10 C12 H9 CONECT C10 3 C9 O3 C11 CONECT O3 1 C10 CONECT C11 4 C10 N2 H111 H112 CONECT N2 2 C11 N3 CONECT N3 1 N2 CONECT C12 4 C9 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET ZFB 42 HETNAM ZFB (3R)-3-{[(BENZYLOXY)CARBONYL]AMINO}-2-OXO-4-PHENYLBUTAN HETNAM 2 ZFB E-1-DIAZONIUM FORMUL ZFB C18 H18 N3 O3 1+ RESIDUE ZG1 58 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 N4 C18 CONECT N4 2 N3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 N8 C15 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 C14 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 O12 H11 H11A CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H13 H13A CONECT C14 4 C9 C13 H14 H14A CONECT C15 3 C7 C16 C19 CONECT C16 3 C15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N3 C6 N17 CONECT C19 3 C15 O20 N24 CONECT O20 2 C19 N21 CONECT N21 2 O20 C22 CONECT C22 3 N21 C23 N24 CONECT C23 4 C22 C26 H23 H23A CONECT N24 2 C19 C22 CONECT N25 3 C26 C27 C28 CONECT C26 3 C23 N25 O29 CONECT C27 4 N25 C30 H27 H27A CONECT C28 4 N25 C31 H28 H28A CONECT O29 1 C26 CONECT C30 4 C27 C31 H30 H30A CONECT C31 4 C28 C30 H31 H31A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 END HET ZG1 58 HETNAM ZG1 1-ethyl-5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadi HETNAM 2 ZG1 azol-5-yl]-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4 HETNAM 3 ZG1 -b]pyridin-4-amine FORMUL ZG1 C21 H27 N7 O3 RESIDUE ZG2 72 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 N4 C21 CONECT N4 2 N3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 C5 C7 C21 CONECT C7 3 C6 N8 C18 CONECT N8 3 C7 C9 HN8 CONECT C9 4 N8 C10 C14 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 O12 H11 H11A CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 H13 H13A CONECT C14 4 C9 C13 H14 H14A CONECT C18 3 C7 C19 C22 CONECT C19 3 C18 N20 H19 CONECT N20 2 C19 C21 CONECT C21 3 N3 C6 N20 CONECT C22 3 C18 N23 O30 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 C29 CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 N27 O41 CONECT N27 3 C26 C28 C38 CONECT C28 4 N27 C40 H28 H28A CONECT C29 3 C24 O30 C31 CONECT O30 2 C22 C29 CONECT C31 4 C29 C32 H31 H31A CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C37 H35 CONECT C36 3 C32 C37 H36 CONECT C37 3 C35 C36 H37 CONECT C38 4 N27 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 4 C28 C39 H40 H40A CONECT O41 1 C26 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H19 1 C19 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 END HET ZG2 72 HETNAM ZG2 5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol HETNAM 2 ZG2 -2-yl]-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo HETNAM 3 ZG2 [3,4-b]pyridin-4-amine FORMUL ZG2 C29 H34 N6 O3 RESIDUE ZGA 95 CONECT CAA 3 CBI HAA HAAA CONECT CAB 4 CAX HAB HABA HABB CONECT CAC 4 CBG HAC HACA HACB CONECT CAD 4 CBN HAD HADA HADB CONECT CAE 4 CBO HAE HAEA HAEB CONECT CAF 4 CBP HAF HAFA HAFB CONECT OAG 1 CBG CONECT OAH 1 CBH CONECT OAI 2 CBJ HOAI CONECT OAJ 2 CBK HOAJ CONECT OAK 1 CBL CONECT OAL 1 CBJ CONECT OAM 1 CBK CONECT OAN 2 CBL HOAN CONECT OAO 2 CBQ HOAO CONECT OAP 2 CBU HOAP CONECT CAQ 3 CAR CBH HAQ CONECT CAR 3 CAQ CBN HAR CONECT CAS 3 CAT CAU HAS CONECT CAT 3 CAS CAV HAT CONECT CAU 3 CAS CAW HAU CONECT CAV 3 CAT CBM HAV CONECT CAW 3 CAU CBM HAW CONECT CAX 4 CAB CBO HAX HAXA CONECT CAY 4 CAZ CBI HAY HAYA CONECT CAZ 4 CAY CBV HAZ HAZA CONECT CBA 4 CBM CBP HBA HBAA CONECT CBB 4 CBN CBO HBB HBBA CONECT OBC 2 CBG CBR CONECT OBD 2 CBH CBT CONECT OBE 2 CBS CBV CONECT OBF 2 CBV CBW CONECT CBG 3 CAC OAG OBC CONECT CBH 3 OAH CAQ OBD CONECT CBI 3 CAA CAY CBR CONECT CBJ 3 OAI OAL CBS CONECT CBK 3 OAJ OAM CBU CONECT CBL 3 OAK OAN CBW CONECT CBM 3 CAV CAW CBA CONECT CBN 4 CAD CAR CBB HBN CONECT CBO 4 CAE CAX CBB HBO CONECT CBP 4 CAF CBA CBR HBP CONECT CBQ 4 OAO CBT CBV HBQ CONECT CBR 4 OBC CBI CBP HBR CONECT CBS 4 OBE CBJ CBU HBS CONECT CBT 4 OBD CBQ CBW HBT CONECT CBU 4 OAP CBK CBS CBW CONECT CBV 4 CAZ OBE OBF CBQ CONECT CBW 4 OBF CBL CBT CBU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HOAO 1 OAO CONECT HOAP 1 OAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBN 1 CBN CONECT HBO 1 CBO CONECT HBP 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBT 1 CBT CONECT HOAI 1 OAI CONECT HOAJ 1 OAJ CONECT HOAN 1 OAN END HET ZGA 95 HETSYN ZGA (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-methyl-3 HETSYN 2 ZGA -methylidene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyl HETSYN 3 ZGA oct-2-enoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]o HETSYN 4 ZGA ctane-3,4,5-tricarboxylic acid HETNAM ZGA Zaragozic acid A FORMUL ZGA C35 H46 O14 RESIDUE ZGB 28 CONECT C1 4 C2 H1 H1A H1B CONECT O1 2 C4 C5 CONECT C2 3 C1 C3 C4 CONECT O2 1 C11 CONECT C3 3 C2 C8 H3 CONECT O3 2 C11 HO3 CONECT C4 3 O1 C2 C6 CONECT C5 4 O1 H5 H5A H5B CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C9 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 O2 O3 C10 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET ZGB 28 HETNAM ZGB 3-(4-methoxy-3-methylphenyl)propanoic acid FORMUL ZGB C11 H14 O3 RESIDUE ZGC 25 CONECT C1 4 O1 H1 H1A H1B CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT O2 2 C10 HO2 CONECT C3 3 C2 C4 H3 CONECT O3 1 C10 CONECT C4 3 C3 C7 H4 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C4 C6 C8 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 3 O2 O3 C9 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 END HET ZGC 25 HETNAM ZGC 3-(4-methoxyphenyl)propanoic acid FORMUL ZGC C10 H12 O3 RESIDUE ZGE 43 CONECT O10 1 C10 CONECT C10 3 O10 C11 N5 CONECT C11 4 C10 H1 H2 H3 CONECT N5 3 C10 C5 H4 CONECT C5 4 N5 C4 C6 H5 CONECT C4 4 C5 N4 C3 H6 CONECT N4 3 C4 C12 H7 CONECT C12 3 N4 N7 N6 CONECT N7 3 C12 H8 H9 CONECT N6 2 C12 H10 CONECT C3 3 C4 F1 C2 CONECT F1 1 C3 CONECT C6 4 C5 O6 C7 H11 CONECT O6 2 C6 C2 CONECT C2 3 C3 O6 C1 CONECT C1 3 C2 O1B O1A CONECT O1B 1 C1 CONECT O1A 2 C1 H12 CONECT C7 4 C6 O7 C8 H13 CONECT O7 2 C7 H14 CONECT C8 4 C7 O8 C9 H15 CONECT O8 2 C8 H16 CONECT C9 4 C8 O9 H17 H18 CONECT O9 2 C9 H19 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 N5 CONECT H5 1 C5 CONECT H6 1 C4 CONECT H7 1 N4 CONECT H8 1 N7 CONECT H9 1 N7 CONECT H10 1 N6 CONECT H11 1 C6 CONECT H12 1 O1A CONECT H13 1 C7 CONECT H14 1 O7 CONECT H15 1 C8 CONECT H16 1 O8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 O9 END HET ZGE 43 HETNAM ZGE (2R,3R,4R)-3-acetamido-4-carbamimidamido-5-fluoranyl-2- HETNAM 2 ZGE [(1R,2R)-1,2,3-tris(oxidanyl)propyl]-3,4-dihydro-2H-pyr HETNAM 3 ZGE an-6-carboxylic acid FORMUL ZGE C12 H19 F1 N4 O7 RESIDUE ZGL 20 CONECT C 3 O N1 CA CONECT N 3 CA HN HNA CONECT O 1 C CONECT N1 3 C HN1 HN1A CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CG 4 CB CD HG HGA CONECT OE1 2 CD HOE1 CONECT OE2 1 CD CONECT HN 1 N CONECT HNA 1 N CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HOE1 1 OE1 END HET ZGL 20 HETSYN ZGL Iso-D-glutamine HETNAM ZGL D-alpha-glutamine FORMUL ZGL C5 H10 N2 O3 RESIDUE ZGU 32 CONECT P 4 O1P O2P O3G OXT CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3G 2 P C3G CONECT C3G 4 O3G C2G H3G1 H3G2 CONECT C2G 4 C3G O2G C1G H2G CONECT O2G 2 C2G HA CONECT C1G 4 C2G N9 H1G1 H1G2 CONECT N9 3 C1G C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C4 3 N9 C5 N3 CONECT C5 3 N7 C4 C6 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 H2N1 H2N2 CONECT N1 3 C2 C6 H1 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT OXT 2 P HOT CONECT H1P 1 O1P CONECT HOT 1 OXT CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H2G 1 C2G CONECT HA 1 O2G CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H8 1 C8 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H1 1 N1 END HET ZGU 32 HETNAM ZGU (S)-1'-(2',3'-DIHYDROXYPROPYL)-GUANINE FORMUL ZGU C8 H12 N5 O6 P1 RESIDUE ZH1 50 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C10 H2 CONECT C3 3 C6 C9 H3 CONECT C4 3 C7 C9 H4 CONECT C5 3 C1 C11 H5 CONECT C6 3 C3 C12 H6 CONECT C7 3 C4 C12 H7 CONECT C8 3 C10 C11 H8 CONECT C9 3 C3 C4 C10 CONECT C10 3 C2 C8 C9 CONECT C11 3 C5 C8 C13 CONECT C12 3 C6 C7 O27 CONECT C13 3 C11 O21 O28 CONECT C14 4 C15 C16 O23 H14 CONECT C15 4 C14 C17 O24 H15 CONECT C16 4 C14 C18 O25 H16 CONECT C17 4 C15 C20 O22 H17 CONECT C18 4 C16 O22 O27 H18 CONECT C19 4 O28 H19 H19A H19B CONECT C20 4 C17 O26 H20 H20A CONECT O21 1 C13 CONECT O22 2 C17 C18 CONECT O23 2 C14 HO23 CONECT O24 2 C15 HO24 CONECT O25 2 C16 HO25 CONECT O26 2 C20 HO26 CONECT O27 2 C12 C18 CONECT O28 2 C13 C19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT HO25 1 O25 CONECT HO26 1 O26 END HET ZH1 50 HETNAM ZH1 methyl 4'-(alpha-D-mannopyranosyloxy)biphenyl-3-carboxy HETNAM 2 ZH1 late FORMUL ZH1 C20 H22 O8 RESIDUE ZH2 45 CONECT C10 3 C09 C11 H10 CONECT C13 2 C12 C14 CONECT C15 2 C14 C16 CONECT C17 3 C16 C18 C23 CONECT C20 3 C22 C19 N21 CONECT C22 3 C20 C23 H22 CONECT C24 3 C12 C25 H24 CONECT C26 4 C28 C05 O27 H26 CONECT C28 4 C26 H28 H28A H28B CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 2 C02 O04 CONECT O04 1 N03 CONECT C05 4 C26 C02 N06 H05 CONECT N06 3 C05 C07 HN06 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C10 C07 C25 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C24 C11 CONECT C14 2 C13 C15 CONECT C16 2 C15 C17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT N21 3 C20 HN21 HN2A CONECT C23 3 C17 C22 H23 CONECT C25 3 C24 C09 H25 CONECT O27 2 C26 HO27 CONECT H10 1 C10 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H05 1 C05 CONECT HN06 1 N06 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HO27 1 O27 END HET ZH2 45 HETNAM ZH2 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hy HETNAM 2 ZH2 droxy-1-nitroso-1-oxobutan-2-yl]benzamide FORMUL ZH2 C21 H17 N3 O4 RESIDUE ZH3 7 CONECT ZN 3 OH1 OH2 OH3 CONECT OH1 2 ZN HH1 CONECT OH2 2 ZN HH2 CONECT OH3 2 ZN HH3 CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT HH3 1 OH3 END HET ZH3 7 HETNAM ZH3 ZINC TRIHYDROXIDE FORMUL ZH3 H3 O3 Zn1 1- RESIDUE ZH4 45 CONECT C10 3 C09 C11 H10 CONECT C13 2 C12 C14 CONECT C15 2 C14 C16 CONECT C17 3 C22 C16 C18 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 N23 CONECT C22 3 C17 C21 H22 CONECT C24 3 C12 C25 H24 CONECT C26 4 C28 C05 O27 H26 CONECT C28 4 C26 H28 H28A H28B CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 2 C02 O04 CONECT O04 1 N03 CONECT C05 4 C26 C02 N06 H05 CONECT N06 3 C05 C07 HN06 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C10 C07 C25 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C24 C11 CONECT C14 2 C13 C15 CONECT C16 2 C15 C17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT N23 3 C21 HN23 HN2A CONECT C25 3 C24 C09 H25 CONECT O27 2 C26 HO27 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H05 1 C05 CONECT HN06 1 N06 CONECT H11 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H25 1 C25 CONECT HO27 1 O27 END HET ZH4 45 HETNAM ZH4 4-[4-(3-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hy HETNAM 2 ZH4 droxy-1-nitroso-1-oxobutan-2-yl]benzamide FORMUL ZH4 C21 H17 N3 O4 RESIDUE ZHH 24 CONECT N2 3 CA HN21 HN22 CONECT CA 4 N2 CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 O1 CE1 CONECT O1 2 CZ CF1 CONECT CF1 4 O1 HF11 HF12 HF13 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HF11 1 CF1 CONECT HF12 1 CF1 CONECT HF13 1 CF1 CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET ZHH 24 HETNAM ZHH 2-(4-METHOXYPHENYL)ETHANAMINE FORMUL ZHH C9 H13 N1 O1 RESIDUE ZHK 48 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 S16 H4 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C3 C6 H5 CONECT C6 3 N5 C7 C11 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 H7 CONECT C9 3 C8 C10 S12 CONECT C10 3 C9 C11 H8 CONECT C11 3 C6 C10 H9 CONECT S12 4 C9 O13 O14 N15 CONECT O13 1 S12 CONECT O14 1 S12 CONECT N15 3 S12 H10 H11 CONECT S16 2 C2 C17 CONECT C17 3 S16 N18 N24 CONECT N18 3 C17 C20 H19 CONECT C20 3 N18 O21 C22 CONECT O21 1 C20 CONECT C22 3 C20 C23 C33 CONECT C23 3 C22 N24 C25 CONECT N24 2 C17 C23 CONECT C25 3 C23 C26 C30 CONECT C26 3 C25 C27 H12 CONECT C27 3 C26 C28 H13 CONECT C28 3 C27 C29 CL2 CONECT C29 3 C28 C30 CL1 CONECT C30 3 C25 C29 H14 CONECT CL1 1 C29 CONECT CL2 1 C28 CONECT C33 2 C22 N34 CONECT N34 1 C33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 N5 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 N15 CONECT H11 1 N15 CONECT H19 1 N18 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C30 END HET ZHK 48 HETNAM ZHK (2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihyd HETNAM 2 ZHK ropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propana HETNAM 3 ZHK mide FORMUL ZHK C20 H15 Cl2 N5 O4 S2 RESIDUE ZHN 61 CONECT O28 1 C20 CONECT C20 3 O28 O27 C19 CONECT O27 2 C20 C22 CONECT C22 4 O27 C23 H1 H2 CONECT C23 4 C22 C24 H3 H4 CONECT C24 4 C23 C25 H5 H6 CONECT C25 4 C24 C26 H7 H8 CONECT C26 4 C25 H9 H10 H11 CONECT C19 4 C20 C4 H12 H13 CONECT C4 3 C19 C3 C5 CONECT C3 3 C4 C2 H14 CONECT C2 3 C3 O8 C1 CONECT O8 2 C2 H15 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 O7 C1 CONECT O7 2 C6 H16 CONECT C1 3 C2 C6 H17 CONECT C9 3 C5 O18 C10 CONECT O18 1 C9 CONECT C10 4 C9 C11 H18 H19 CONECT C11 4 C10 C12 H20 H21 CONECT C12 4 C11 C13 H22 H23 CONECT C13 4 C12 C14 H24 H25 CONECT C14 4 C13 C15 H26 H27 CONECT C15 4 C14 C16 H28 H29 CONECT C16 4 C15 C17 H30 H31 CONECT C17 4 C16 H32 H33 H34 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C23 CONECT H4 1 C23 CONECT H5 1 C24 CONECT H6 1 C24 CONECT H7 1 C25 CONECT H8 1 C25 CONECT H9 1 C26 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C3 CONECT H15 1 O8 CONECT H16 1 O7 CONECT H17 1 C1 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C15 CONECT H29 1 C15 CONECT H30 1 C16 CONECT H31 1 C16 CONECT H32 1 C17 CONECT H33 1 C17 CONECT H34 1 C17 END HET ZHN 61 HETNAM ZHN pentyl (3,5-dihydroxy-2-nonanoylphenyl)acetate FORMUL ZHN C22 H34 O5 RESIDUE ZHP 32 CONECT P 4 O1P O2P O3G OXT CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3G 2 P C3G CONECT C3G 4 O3G C2G HA1 HB2 CONECT C2G 4 C3G O2G C1G HA CONECT O2G 2 C2G H2G CONECT C1G 4 C2G N1 HB1 HC2 CONECT N1 3 C1G C2 C6 CONECT C2 3 N1 C2M C3 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 O4 CONECT O4 1 C4 CONECT OXT 2 P HOT CONECT H1P 1 O1P CONECT HOT 1 OXT CONECT HA1 1 C3G CONECT HB2 1 C3G CONECT HA 1 C2G CONECT H2G 1 O2G CONECT HB1 1 C1G CONECT HC2 1 C1G CONECT H6 1 C6 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H3 1 O3 CONECT H5 1 C5 END HET ZHP 32 HETNAM ZHP (S)-1'-(2',3'-DIHYDROXYPROPYL)-HYDROXYPYRIDONE FORMUL ZHP C9 H14 N1 O7 P1 RESIDUE ZHZ 23 CONECT O2 1 CA CONECT CA 3 O2 N2 CB CONECT N2 3 CA HN21 HN22 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE2 O1 CE1 CONECT O1 2 CZ CF1 CONECT CF1 4 O1 HF11 HF12 HF13 CONECT CE1 3 CZ CD1 HE1 CONECT CD1 3 CG CE1 HD1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HF11 1 CF1 CONECT HF12 1 CF1 CONECT HF13 1 CF1 CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET ZHZ 23 HETNAM ZHZ 2-(4-METHOXYPHENYL)ACETAMIDE FORMUL ZHZ C9 H11 N1 O2 RESIDUE ZID 82 CONECT PA 4 O1A O2A O5B O3 CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H51A H52A CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C3B 4 C4B O3B C2B H3B CONECT O3B 2 C3B HO3A CONECT C2B 4 C3B O2B C1B H2B CONECT O2B 2 C2B HO2A CONECT C1B 4 O4B C2B N9A H1B CONECT N9A 3 C1B C8A C4A CONECT C8A 3 N9A N7A H8A CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C6A C4A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H61A H62A CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C2A C4A CONECT C4A 3 N9A C5A N3A CONECT O3 2 PA PN CONECT PN 4 O3 O1N O2N O5D CONECT O1N 1 PN CONECT O2N 1 PN CONECT O5D 2 PN C5D CONECT C5D 4 O5D C4D H51N H52N CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C3D 4 C4D O3D C2D H3D CONECT O3D 2 C3D HO3N CONECT C2D 4 C3D O2D C1D H2D CONECT O2D 2 C2D HO2N CONECT C1D 4 O4D C2D N1N H1D CONECT N1N 3 C1D C2N C6N CONECT C2N 3 N1N C3N H2N CONECT C3N 3 C2N C7N C4N CONECT C7N 3 C3N O7N N7N CONECT O7N 1 C7N CONECT N7N 3 C7N H71N H72N CONECT C4N 3 C3N C5N C7Z CONECT C5N 3 C4N C6N H5N CONECT C6N 3 N1N C5N H6N CONECT C7Z 3 C4N O7Z C4Z CONECT O7Z 1 C7Z CONECT N1Z 2 C2Z C6Z CONECT C2Z 3 N1Z C3Z H2Z CONECT C3Z 3 C2Z C4Z H3Z CONECT C4Z 3 C7Z C3Z C5Z CONECT C5Z 3 C4Z C6Z H5Z CONECT C6Z 3 N1Z C5Z H6Z CONECT HOA2 1 O2A CONECT H51A 1 C5B CONECT H52A 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT HO3A 1 O3B CONECT H2B 1 C2B CONECT HO2A 1 O2B CONECT H1B 1 C1B CONECT H8A 1 C8A CONECT H61A 1 N6A CONECT H62A 1 N6A CONECT H2A 1 C2A CONECT H51N 1 C5D CONECT H52N 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT HO3N 1 O3D CONECT H2D 1 C2D CONECT HO2N 1 O2D CONECT H1D 1 C1D CONECT H2N 1 C2N CONECT H71N 1 N7N CONECT H72N 1 N7N CONECT H5N 1 C5N CONECT H6N 1 C6N CONECT H2Z 1 C2Z CONECT H3Z 1 C3Z CONECT H5Z 1 C5Z CONECT H6Z 1 C6Z END HET ZID 82 HETNAM ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE FORMUL ZID C27 H30 N8 O15 P2 RESIDUE ZIG 53 CONECT C1 4 O33 H1 H1A H1B CONECT C2 3 C4 C15 H2 CONECT C3 3 C5 C16 H3 CONECT C4 3 C2 C19 H4 CONECT C5 3 C3 C20 H5 CONECT C6 3 C8 C17 H6 CONECT C7 3 C9 C18 H7 CONECT C8 3 C6 N27 H8 CONECT C9 3 C7 N26 H9 CONECT C10 3 C15 C22 H10 CONECT C11 3 C16 C24 H11 CONECT C12 3 C21 C23 H12 CONECT C13 3 C17 N29 H13 CONECT C14 3 C21 N28 H14 CONECT C15 3 C2 C10 C21 CONECT C16 3 C3 C11 F34 CONECT C17 3 C6 C13 C18 CONECT C18 3 C7 C17 C22 CONECT C19 3 C4 C22 N26 CONECT C20 3 C5 C24 S36 CONECT C21 3 C12 C14 C15 CONECT C22 3 C10 C18 C19 CONECT C23 3 C12 C25 N30 CONECT C24 3 C11 C20 F35 CONECT C25 3 C23 N28 O33 CONECT N26 2 C9 C19 CONECT N27 2 C8 N29 CONECT N28 2 C14 C25 CONECT N29 2 C13 N27 CONECT N30 3 C23 S36 HN30 CONECT O31 1 S36 CONECT O32 1 S36 CONECT O33 2 C1 C25 CONECT F34 1 C16 CONECT F35 1 C24 CONECT S36 4 C20 N30 O31 O32 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HN30 1 N30 END HET ZIG 53 HETNAM ZIG 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6 HETNAM 2 ZIG -yl)pyridin-3-yl]benzenesulfonamide FORMUL ZIG C25 H17 F2 N5 O3 S1 RESIDUE ZIL 57 CONECT C12 3 O3 O4 N1 CONECT O3 1 C12 CONECT O4 2 C12 C13 CONECT C13 4 O4 C14 H23 H24 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H25 CONECT C16 3 C15 C17 H26 CONECT C17 3 C16 C18 H27 CONECT C18 3 C17 C19 H28 CONECT C19 3 C14 C18 H29 CONECT N1 3 C12 C4 H22 CONECT C4 4 N1 C5 C2 H9 CONECT C5 3 C4 O N CONECT O 1 C5 CONECT C2 4 C4 C1 C3 H5 CONECT C1 4 C2 C H3 H4 CONECT C3 4 C2 H6 H7 H8 CONECT C 4 C1 H H1 H2 CONECT N 3 C5 C6 H10 CONECT C6 4 N C11 C7 H11 CONECT C11 3 C6 O1 O2 CONECT O1 1 C11 CONECT C7 4 C6 C8 H12 H13 CONECT C8 4 C7 C9 C10 H14 CONECT C9 4 C8 H15 H16 H17 CONECT C10 4 C8 H18 H19 H20 CONECT O2 2 C11 H21 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C15 CONECT H26 1 C16 CONECT H27 1 C17 CONECT H28 1 C18 CONECT H29 1 C19 CONECT H22 1 N1 CONECT H9 1 C4 CONECT H5 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H 1 C CONECT H1 1 C CONECT H2 1 C CONECT H10 1 N CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 O2 END HET ZIL 57 HETSYN ZIL Z-Ile-Leu HETNAM ZIL N-[(benzyloxy)carbonyl]-L-isoleucyl-L-leucine FORMUL ZIL C20 H30 N2 O5 RESIDUE ZIN 30 CONECT CAA 3 CAB CAC CAF CONECT CAB 3 CAA CAD OAM CONECT CAC 4 CAA CAH HAC HACA CONECT CAD 3 CAB NAG CAJ CONECT CAF 3 CAA CAK HAF CONECT NAG 2 CAD CAT CONECT CAH 3 CAC NAI CAV CONECT NAI 2 CAH CAU CONECT CAJ 3 CAD CAK CAW CONECT CAK 3 CAF CAJ HAK CONECT OAM 2 CAB HOAM CONECT CAT 3 NAG CAY HAT CONECT CAU 3 NAI CAZ HAU CONECT CAV 3 CAH CBA HAV CONECT CAW 3 CAJ CAY HAW CONECT CAY 3 CAT CAW HAY CONECT CAZ 3 CAU CBA HAZ CONECT CBA 3 CAV CAZ HBA CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HOAM 1 OAM CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA END HET ZIN 30 HETNAM ZIN 7-(pyridin-2-ylmethyl)quinolin-8-ol FORMUL ZIN C15 H12 N2 O1 RESIDUE ZIO 109 CONECT C10 4 C11 C9 C34 H10 CONECT C11 4 C10 C12 O12 H11 CONECT C12 4 C11 C13 C35 H12 CONECT C13 4 C12 O2 C36 H13 CONECT O2 2 C13 C1 CONECT C2 4 C3 C1 C30 HB CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 C31 H4 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 C7 C32 H6 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 C33 O10 CONECT C9 3 C10 C8 O11 CONECT O11 1 C9 CONECT C1 3 O2 C2 O1 CONECT O1 1 C1 CONECT O3 2 C3 C14 CONECT O7 2 C5 C22 CONECT C34 4 C10 H341 H342 H343 CONECT C33 4 C8 O10 H331 H332 CONECT C35 4 C12 H351 H352 H353 CONECT O12 2 C11 HA CONECT C36 4 C13 H361 H362 H363 CONECT C30 4 C2 H301 H302 H303 CONECT C32 4 C6 H321 H322 H323 CONECT C22 4 O7 C23 O9 H22 CONECT C23 4 C22 C24 O8 H23 CONECT C24 4 C23 C25 N1 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 O9 C27 H26 CONECT O9 2 C22 C26 CONECT N1 3 C24 C28 C29 CONECT C27 4 C26 H271 H272 H273 CONECT O8 2 C23 H8 CONECT C28 4 N1 H281 H282 H283 CONECT C14 4 O3 C15 O4 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 O5 H16 CONECT C17 4 C16 C18 O6 H17 CONECT C18 4 C17 O4 C21 H18 CONECT O4 2 C14 C18 CONECT O5 2 C16 C20 CONECT O6 2 C17 HC CONECT O10 2 C8 C33 CONECT C20 4 O5 H201 H202 H203 CONECT C29 4 N1 H291 H292 H293 CONECT C21 4 C18 H211 H212 H213 CONECT C31 4 C4 H311 H312 H313 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HB 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HA 1 O12 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H8 1 O8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HC 1 O6 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET ZIO 109 HETSYN ZIO OLEANDOMYCIN HETNAM ZIO (3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-HYDROXY-5,7,8,11 HETNAM 2 ZIO ,13,15-HEXAMETHYL-4,10-DIOXO-14-{[3,4,6-TRIDEOXY-3-(DIM HETNAM 3 ZIO ETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-1,9-DIOXASPI HETNAM 4 ZIO RO[2.13]HEXADEC-12-YL 2,6-DIDEOXY-3-O-METHYL-ALPHA-L-AR HETNAM 5 ZIO ABINO-HEXOPYRANOSIDE FORMUL ZIO C35 H61 N1 O12 RESIDUE ZIP 28 CONECT C14 4 C13 H141 H142 H143 CONECT C13 3 C14 C15 C12 CONECT C15 4 C13 H151 H152 H153 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 N10 H111 H112 CONECT N10 3 C11 C6 H10 CONECT C6 3 N10 C5 N1 CONECT C5 3 C6 N9 C4 CONECT N9 2 C5 C8 CONECT C4 3 C5 N7 N3 CONECT N7 3 C4 C8 H7 CONECT C8 3 N9 N7 H8 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H10 1 N10 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H2 1 C2 END HET ZIP 28 HETSYN ZIP ISOPENTENYLADENINE HETNAM ZIP N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE FORMUL ZIP C10 H13 N5 RESIDUE ZIR 45 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N10 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT N10 3 C6 C11 HN10 CONECT C11 4 N10 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' HO5' CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HO5' 1 O5' END HET ZIR 45 HETNAM ZIR N-(3-methylbut-2-en-1-yl)adenosine FORMUL ZIR C15 H21 N5 O4 RESIDUE ZIT 124 CONECT C1 3 C2 O1 O14 CONECT C2 4 C1 C3 C17 H2 CONECT C3 4 C2 C4 O1B H3 CONECT C4 4 C3 C5 C18 H4 CONECT C5 4 C4 C6 O1A H5 CONECT C6 4 C5 C7 C19 O6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C20 H8 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 C21 CONECT C11 4 N10 C12 C22 H11 CONECT C12 4 C11 C13 O12 H12 CONECT C13 4 C12 C14 C23 O13 CONECT C14 4 C13 C15 O14 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT C17 4 C2 H171 H172 H173 CONECT C18 4 C4 H181 H182 H183 CONECT C19 4 C6 H191 H192 H193 CONECT C20 4 C8 H201 H202 H203 CONECT C21 4 N10 H211 H212 H213 CONECT C22 4 C11 H221 H222 H223 CONECT C23 4 C13 H231 H232 H233 CONECT O1 1 C1 CONECT O6 2 C6 HO6 CONECT O12 2 C12 HO12 CONECT O13 2 C13 HO13 CONECT O14 2 C1 C14 CONECT C1A 4 C2A O1A O5A H1A1 CONECT C2A 4 C1A C3A O2A H2A1 CONECT C3A 4 C2A C4A N3A H3A1 CONECT C4A 4 C3A C5A H4A1 H4A2 CONECT C5A 4 C4A C6A O5A H5A1 CONECT C6A 4 C5A H6A1 H6A2 H6A3 CONECT C7A 4 N3A H7A1 H7A2 H7A3 CONECT C8A 4 N3A H8A1 H8A2 H8A3 CONECT O1A 2 C5 C1A CONECT O2A 2 C2A HO2A CONECT N3A 3 C3A C7A C8A CONECT O5A 2 C1A C5A CONECT C1B 4 C2B O1B O5B H1B1 CONECT C2B 4 C1B C3B H2B1 H2B2 CONECT C3B 4 C2B C4B C7B O3B CONECT C4B 4 C3B C5B O4B H4B1 CONECT C5B 4 C4B C6B O5B H5B1 CONECT C6B 4 C5B H6B1 H6B2 H6B3 CONECT C7B 4 C3B H7B1 H7B2 H7B3 CONECT C8B 4 O3B H8B1 H8B2 H8B3 CONECT O1B 2 C3 C1B CONECT O3B 2 C3B C8B CONECT O4B 2 C4B HO4B CONECT O5B 2 C1B C5B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HO6 1 O6 CONECT HO12 1 O12 CONECT HO13 1 O13 CONECT H1A1 1 C1A CONECT H2A1 1 C2A CONECT H3A1 1 C3A CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H8A1 1 C8A CONECT H8A2 1 C8A CONECT H8A3 1 C8A CONECT HO2A 1 O2A CONECT H1B1 1 C1B CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H4B1 1 C4B CONECT H5B1 1 C5B CONECT H6B1 1 C6B CONECT H6B2 1 C6B CONECT H6B3 1 C6B CONECT H7B1 1 C7B CONECT H7B2 1 C7B CONECT H7B3 1 C7B CONECT H8B1 1 C8B CONECT H8B2 1 C8B CONECT H8B3 1 C8B CONECT HO4B 1 O4B END HET ZIT 124 HETNAM ZIT AZITHROMYCIN FORMUL ZIT C38 H72 N2 O12 RESIDUE ZJ0 49 CONECT O8 1 C1 CONECT C1 3 O8 C2 C9 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H1 CONECT C6 3 C7 O19 C5 CONECT O19 2 C6 C21 CONECT C21 4 O19 H2 H3 H4 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 O18 C3 CONECT O18 2 C4 C20 CONECT C20 4 O18 H6 H7 H8 CONECT C3 3 C2 C4 H9 CONECT C9 4 C1 C10 H10 H11 CONECT C10 4 C9 C11 H12 H13 CONECT C11 4 C10 C12 H14 H15 CONECT C12 4 C11 C13 H16 H17 CONECT C13 4 C12 C14 H18 H19 CONECT C14 4 C13 C15 H20 H21 CONECT C15 4 C14 C16 H22 H23 CONECT C16 4 C15 C17 H24 H25 CONECT C17 4 C16 H26 H27 H28 CONECT H1 1 C7 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H5 1 C5 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C3 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C15 CONECT H23 1 C15 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C17 CONECT H27 1 C17 CONECT H28 1 C17 END HET ZJ0 49 HETNAM ZJ0 1-(3,5-dimethoxyphenyl)decan-1-one FORMUL ZJ0 C18 H28 O3 RESIDUE ZK1 42 CONECT OAA 1 CAT CONECT OAB 1 CAU CONECT OAC 1 PBA CONECT OAD 2 PBA HOAD CONECT OAE 2 PBA HOAE CONECT FAF 1 CAZ CONECT FAG 1 CAZ CONECT FAH 1 CAZ CONECT CAI 3 CAR CAW HAI CONECT CAJ 3 CAS CAV HAJ CONECT CAK 4 CAM OAQ HAK HAKA CONECT CAL 4 CAN OAQ HAL HALA CONECT CAM 4 CAK NAX HAM HAMA CONECT CAN 4 CAL NAX HAN HANA CONECT CAO 4 NAY PBA HAO HAOA CONECT NAP 3 CAT CAV HNAP CONECT OAQ 2 CAK CAL CONECT CAR 3 CAI CAS NAX CONECT CAS 3 CAJ CAR CAZ CONECT CAT 3 OAA NAP CAU CONECT CAU 3 OAB CAT NAY CONECT CAV 3 CAJ NAP CAW CONECT CAW 3 CAI CAV NAY CONECT NAX 3 CAM CAN CAR CONECT NAY 3 CAO CAU CAW CONECT CAZ 4 FAF FAG FAH CAS CONECT PBA 4 OAC OAD OAE CAO CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAP 1 NAP END HET ZK1 42 HETSYN ZK1 [[3,4-Dihydro-7-(4-morpholinyl)-2,3-dioxo-6-(trifluorom HETSYN 2 ZK1 ethyl)-1(2H)-quinoxalinyl]methyl]phosphonic acid HETNAM ZK1 {[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-3,4-di HETNAM 2 ZK1 hydroquinoxalin-1(2H)-yl]methyl}phosphonic acid FORMUL ZK1 C14 H15 F3 N3 O6 P1 RESIDUE ZK5 56 CONECT C2 4 C3 C1 H2C1 H2C2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C1 4 C2 C10 H1C1 H1C2 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 F9 CONECT C10 4 C5 C1 C9 C19 CONECT C11 4 C9 C12 O2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O3 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O4 CONECT C21 4 C20 O5 H211 H212 CONECT F9 1 C9 CONECT O1 1 C3 CONECT O2 2 C11 H2 CONECT O3 2 C17 H3 CONECT O4 1 C20 CONECT O5 2 C21 H5 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4 1 C4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H5 1 O5 END HET ZK5 56 HETNAM ZK5 9ALPHA-FLUOROCORTISOL FORMUL ZK5 C21 H29 F1 O5 RESIDUE ZK9 48 CONECT C1 3 C2 C6 H29 CONECT C2 3 C1 C3 C23 CONECT C3 3 C2 C4 H30 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H31 CONECT C6 3 C1 C5 H32 CONECT O7 2 C4 C8 CONECT C8 3 O7 N9 C11 CONECT N9 2 C8 C10 CONECT C10 3 N9 C13 O14 CONECT C11 3 C8 C12 F26 CONECT C12 3 C11 C13 C27 CONECT C13 3 C10 C12 F28 CONECT O14 2 C10 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 H33 CONECT C17 3 C16 C18 H34 CONECT C18 3 C17 C19 H35 CONECT C19 3 C18 C20 C21 CONECT C20 3 C15 C19 H36 CONECT C21 4 C19 N22 H37 H38 CONECT N22 4 C21 H39 H45 H46 CONECT C23 3 C2 N24 N25 CONECT N24 3 C23 H40 H48 CONECT N25 3 C23 H41 H47 CONECT F26 1 C11 CONECT C27 4 C12 H42 H43 H44 CONECT F28 1 C13 CONECT H29 1 C1 CONECT H30 1 C3 CONECT H31 1 C5 CONECT H32 1 C6 CONECT H33 1 C16 CONECT H34 1 C17 CONECT H35 1 C18 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C21 CONECT H39 1 N22 CONECT H45 1 N22 CONECT H46 1 N22 CONECT H40 1 N24 CONECT H48 1 N24 CONECT H41 1 N25 CONECT H47 1 N25 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C27 END HET ZK9 48 HETSYN ZK9 ZK-806299 HETNAM ZK9 [3-AMINOMETHYLPHENYL-OXY-]-[BENZAMIDIN-3-YLOXY]-3,5-DIF HETNAM 2 ZK9 LUORO-4-METHYL-PYRIDINE FORMUL ZK9 C20 H20 F2 N4 O2 2+ RESIDUE ZKD 66 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5B CONECT PB 4 O1B O2B O3A S1' CONECT C1' 4 C2' O5' S1' H1' CONECT O1A 2 PA HO1A CONECT C1B 4 N1 C2B O4B H1B CONECT O1B 1 PB CONECT N2' 3 C2' C7' HN2' CONECT O2' 2 C2B HO2' CONECT C2' 4 C1' N2' C3' H2' CONECT O2A 1 PA CONECT C2B 4 C1B O2' C3B H2B CONECT O2B 2 PB HO2B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8' H8'A H8'B CONECT S1' 2 PB C1' CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT H1B 1 C1B CONECT HO2' 1 O2' CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT HN3 1 N3 CONECT HN2' 1 N2' CONECT H2' 1 C2' END HET ZKD 66 HETNAM ZKD URIDINE-DIPHOSPHATE-1-DEOXY-1-THIO-N-ACETYLGLUCOSAMINE FORMUL ZKD C17 H27 N3 O16 P2 S1 RESIDUE ZLD 44 CONECT C2 3 C5 C1 N4 CONECT C5 3 C2 C16 H5 CONECT C9 4 C8 N11 H9 H9A CONECT C1 3 C2 C3 H1 CONECT C3 3 C1 C17 H3 CONECT N4 3 C2 C6 C7 CONECT C6 4 N4 C8 H6 H6A CONECT C7 3 N4 O10 O15 CONECT C8 4 C9 C6 O10 H8 CONECT O10 2 C7 C8 CONECT N11 3 C9 C12 HN11 CONECT C12 3 N11 C13 O14 CONECT C13 4 C12 H13 H13A H13B CONECT O14 1 C12 CONECT O15 1 C7 CONECT C16 3 C5 C17 F18 CONECT C17 3 C3 C16 N19 CONECT F18 1 C16 CONECT N19 3 C17 C20 C24 CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C20 O22 H21 H21A CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 H23 H23A CONECT C24 4 N19 C23 H24 H24A CONECT H5 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 END HET ZLD 44 HETSYN ZLD Linezold HETNAM ZLD N-{[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3- HETNAM 2 ZLD oxazolidin-5-yl]methyl}acetamide FORMUL ZLD C16 H20 F1 N3 O4 RESIDUE ZM3 107 CONECT N 3 C14 C15 C16 CONECT C1 3 C2 C28 H1 CONECT O1 1 C5 CONECT C2 3 C1 C3 H2 CONECT O2 2 C11 C12 CONECT C3 3 C2 C4 H3 CONECT O3 2 C13 HO3 CONECT C4 3 C3 C5 H4 CONECT O4 2 C12 C18 CONECT C5 3 O1 C4 C6 CONECT O5 1 C24 CONECT C6 4 C5 C7 C8 H6 CONECT O6 2 C24 C25 CONECT C7 4 C6 H7 H7A H7B CONECT O7 2 C29 C30 CONECT C8 4 C6 C9 H8 H8A CONECT O8 2 C31 C32 CONECT C9 4 C8 C10 C11 H9 CONECT O9 2 C33 HO9 CONECT C10 4 C9 H10 H10A H10B CONECT O10 2 C35 HO10 CONECT C11 4 O2 C9 C20 H11 CONECT O11 2 C30 C36 CONECT C12 4 O2 O4 C13 H12 CONECT C13 4 O3 C12 C14 H13 CONECT C14 4 N C13 C17 H14 CONECT C15 4 N H15 H15A H15B CONECT C16 4 N H16 H16A H16B CONECT C17 4 C14 C18 H17 H17A CONECT C18 4 O4 C17 C19 H18 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C11 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 3 C20 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 O5 O6 C23 CONECT C25 4 O6 C26 C28 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT C28 4 C1 C25 C29 H28 CONECT C29 4 O7 C28 H29 H29A CONECT C30 4 O7 O11 C31 H30 CONECT C31 4 O8 C30 C33 H31 CONECT C32 4 O8 H32 H32A H32B CONECT C33 4 O9 C31 C35 H33 CONECT C35 4 O10 C33 C36 H35 CONECT C36 4 O11 C35 C37 H36 CONECT C37 4 C36 H37 H37A H37B CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HO10 1 O10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 END HET ZM3 107 HETNAM ZM3 MYCINAMICIN III FORMUL ZM3 C36 H59 N1 O11 RESIDUE ZMA 40 CONECT C1 3 C2 C7 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O4 C5 CONECT O4 2 C3 HO4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C1 C6 C8 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 N10 H9 H9A CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 N12 N13 CONECT N12 2 C11 C18 CONECT N13 2 C11 C14 CONECT C14 3 N13 N15 N16 CONECT N15 3 C14 HN15 HN1A CONECT N16 3 C14 N17 C18 CONECT N17 2 N16 C20 CONECT C18 3 N12 N16 N19 CONECT N19 2 C18 C20 CONECT C20 3 N17 N19 C21 CONECT C21 3 C20 C22 O25 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 O25 H24 CONECT O25 2 C21 C24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN10 1 N10 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET ZMA 40 HETNAM ZMA 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5 HETNAM 2 ZMA ]triazin-5-yl)amino]ethyl}phenol FORMUL ZMA C16 H15 N7 O2 RESIDUE ZMG 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F13 CONECT C5 3 C4 C6 N7 CONECT C6 3 C1 C5 H6 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 S9 N12 CONECT S9 2 C8 C10 CONECT C10 4 S9 C11 C15 H10 CONECT C11 3 C10 N12 O14 CONECT N12 2 C8 C11 CONECT F13 1 C4 CONECT O14 1 C11 CONECT C15 4 C10 C16 C17 H15 CONECT C16 4 C15 H116 H216 H316 CONECT C17 4 C15 H117 H217 H317 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN7 1 N7 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H316 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H317 1 C17 END HET ZMG 30 HETSYN ZMG (R)-2-(2-fluorophenylamino)-5-isopropylthiazol-4(5H)-on HETSYN 2 ZMG e HETNAM ZMG (5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-th HETNAM 2 ZMG iazol-4(5H)-one FORMUL ZMG C12 H13 F1 N2 O1 S1 RESIDUE ZMK 68 CONECT OAE 1 CBB CONECT CBB 3 OAE OAX CAR CONECT OAX 2 CBB CAA CONECT CAA 4 OAX H1 H2 H3 CONECT CAR 4 CBB CAM H4 H5 CONECT CAM 4 CAR CAL H6 H7 CONECT CAL 4 CAM CAN H8 H9 CONECT CAN 4 CAL CAT H10 H11 CONECT CAT 4 CAN CBC H12 H13 CONECT CBC 3 CAT OAF SAZ CONECT OAF 1 CBC CONECT SAZ 2 CBC CAQ CONECT CAQ 4 SAZ CAO H14 H15 CONECT CAO 4 CAQ NAV H16 H17 CONECT NAV 3 CAO CBA H18 CONECT CBA 3 NAV OAD CAS CONECT OAD 1 CBA CONECT CAS 4 CBA CAP H19 H20 CONECT CAP 4 CAS NAW H21 H22 CONECT NAW 3 CAP CBD H23 CONECT CBD 3 NAW OAG CBE CONECT OAG 1 CBD CONECT CBE 4 CBD OAI CBF H24 CONECT OAI 2 CBE H25 CONECT CBF 4 CBE CAC CAB CAU CONECT CAC 4 CBF H26 H27 H28 CONECT CAB 4 CBF H29 H30 H31 CONECT CAU 4 CBF OAY H32 H33 CONECT OAY 2 CAU PBG CONECT PBG 4 OAY OAJ OAK OAH CONECT OAJ 1 PBG CONECT OAK 2 PBG H34 CONECT OAH 2 PBG H35 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAR CONECT H5 1 CAR CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAT CONECT H13 1 CAT CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 NAV CONECT H19 1 CAS CONECT H20 1 CAS CONECT H21 1 CAP CONECT H22 1 CAP CONECT H23 1 NAW CONECT H24 1 CBE CONECT H25 1 OAI CONECT H26 1 CAC CONECT H27 1 CAC CONECT H28 1 CAC CONECT H29 1 CAB CONECT H30 1 CAB CONECT H31 1 CAB CONECT H32 1 CAU CONECT H33 1 CAU CONECT H34 1 OAK CONECT H35 1 OAH END HET ZMK 68 HETNAM ZMK methyl 7-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosph HETNAM 2 ZMK onooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-ox HETNAM 3 ZMK oheptanoate FORMUL ZMK C19 H35 N2 O10 P1 S1 RESIDUE ZMO 93 CONECT O23 1 P24 CONECT P24 3 O23 O26 O27 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C31 C30 C32 CONECT C31 4 C29 H31 H31A H31B CONECT C30 4 C29 H30 H30A H30B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S1 H43 H43A CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 H16A H16B C17 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT C17 4 C16 C18 H50 H51 CONECT C18 4 C17 H52 H53 H54 CONECT H50 1 C17 CONECT H51 1 C17 CONECT H52 1 C18 CONECT H53 1 C18 CONECT H54 1 C18 END HET ZMO 93 HETNAM ZMO {[(3S)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(9Z)-octadec-9 HETNAM 2 ZMO -enoylsulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobut HETNAM 3 ZMO yl]oxy}(oxo)phosphoniumolate FORMUL ZMO C29 H53 N2 O7 P1 S1 RESIDUE ZMP 83 CONECT O7 1 P1 CONECT P1 3 O7 O6 O5 CONECT O6 1 P1 CONECT O5 2 P1 C21 CONECT C21 4 O5 C18 H21 H21A CONECT C18 4 C21 C19 C20 C17 CONECT C19 4 C18 H19 H19A H19B CONECT C20 4 C18 H20 H20A H20B CONECT C17 4 C18 O4 C16 H17 CONECT O4 2 C17 HO4 CONECT C16 3 C17 O3 N2 CONECT O3 1 C16 CONECT N2 3 C16 C15 HN2 CONECT C15 4 N2 C14 H15 H15A CONECT C14 4 C15 C13 H14 H14A CONECT C13 3 C14 O2 N1 CONECT O2 1 C13 CONECT N1 3 C13 C12 HN1 CONECT C12 4 N1 C11 H12 H12A CONECT C11 4 C12 S1 H11 H11A CONECT S1 2 C11 C10 CONECT C10 3 S1 O1 C9 CONECT O1 1 C10 CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 C22 H1 H1A CONECT C22 4 C1 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H17 1 C17 CONECT HO4 1 O4 CONECT HN2 1 N2 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET ZMP 83 HETNAM ZMP ({(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(te HETNAM 2 ZMP tradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl}oxy) HETNAM 3 ZMP (oxo)phosphoniumolate FORMUL ZMP C25 H47 N2 O7 P1 S1 RESIDUE ZMQ 87 CONECT O23 1 P24 CONECT P24 3 O23 O26 O27 CONECT O26 1 P24 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C31 C30 C32 CONECT C31 4 C29 H31 H31A H31B CONECT C30 4 C29 H30 H30A H30B CONECT C32 4 C29 O33 C34 H32 CONECT O33 2 C32 HO33 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 HN36 CONECT C37 4 N36 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 HN41 CONECT C42 4 N41 C43 H42 H42A CONECT C43 4 C42 S1 H43 H43A CONECT S1 2 C43 C1 CONECT C1 3 S1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 H16 H16A H16B CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H32 1 C32 CONECT HO33 1 O33 CONECT HN36 1 N36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT HN41 1 N41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET ZMQ 87 HETNAM ZMQ {[(3S)-4-{[3-({2-[(9Z)-hexadec-9-enoylsulfanyl]ethyl}am HETNAM 2 ZMQ ino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobut HETNAM 3 ZMQ yl]oxy}(oxo)phosphoniumolate FORMUL ZMQ C27 H49 N2 O7 P1 S1 RESIDUE ZMR 43 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 HO1 CONECT O1B 1 C1 CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 NE H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 HN5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H111 H112 H113 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT NE 2 C4 CZ CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HN11 HN12 CONECT NH2 3 CZ HN21 HN22 CONECT HO1 1 O1A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 CONECT HN11 1 NH1 CONECT HN12 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 END HET ZMR 43 HETSYN ZMR MODIFIED SIALIC ACID HETNAM ZMR ZANAMIVIR FORMUL ZMR C12 H20 N4 O7 RESIDUE ZN 1 END HET ZN 1 HETNAM ZN ZINC ION FORMUL ZN Zn1 2+ RESIDUE ZN2 1 END HET ZN2 1 HETNAM ZN2 ZINC ION ON 3-FOLD CRYSTAL AXIS FORMUL ZN2 Zn1 2+ RESIDUE ZN3 4 CONECT ZN 1 O1 CONECT O1 3 ZN HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET ZN3 4 HETNAM ZN3 ZINC ION, 1 WATER COORDINATED FORMUL ZN3 H2 O1 Zn1 2+ RESIDUE ZN4 40 CONECT S02 4 N11 O01 O19 C03 CONECT N11 3 S02 C12 H11 CONECT O01 1 S02 CONECT C05 3 C04 C06 H05 CONECT N14 3 C13 C17 C15 CONECT O19 1 S02 CONECT C04 3 C05 C03 C10 CONECT CL8 1 C07 CONECT C03 4 S02 C04 H031 H032 CONECT C18 4 C17 H181 H182 H183 CONECT C10 3 C04 C09 H10 CONECT C09 3 C10 C07 H09 CONECT C07 3 CL8 C09 C06 CONECT C06 3 C05 C07 H06 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 N14 C12 H131 H132 CONECT C17 4 N14 C18 H171 H172 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H11 1 N11 CONECT H05 1 C05 CONECT H10 1 C10 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET ZN4 40 HETNAM ZN4 1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulf HETNAM 2 ZN4 onamide FORMUL ZN4 C13 H21 Cl1 N2 O2 S1 RESIDUE ZNB 71 CONECT N53 2 N52 H1 CONECT N52 2 N53 N51 CONECT N51 2 N52 C5 CONECT C5 4 N51 C4 H2 H3 CONECT C4 4 C5 O4 C2 H4 CONECT O4 2 C4 C1 CONECT C2 4 C4 O2 C3 H5 CONECT O2 2 C2 H6 CONECT C3 4 C2 O3 C1 H7 CONECT O3 2 C3 H8 CONECT C1 4 O4 C3 N9A H9 CONECT N9A 3 C1 C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H10 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H11 H12 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A S81 CONECT S81 2 C8A C82 CONECT C82 4 S81 C83 H13 H14 CONECT C83 3 C82 O83 N5' CONECT O83 1 C83 CONECT N5' 3 C83 C5' H15 CONECT C5' 4 N5' C4' H16 H17 CONECT C4' 4 C5' O4' C3' H18 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H19 CONECT O3' 2 C3' H20 CONECT C2' 4 C3' O2' C1' H21 CONECT O2' 2 C2' H22 CONECT C1' 4 O4' C2' N9N H23 CONECT N9N 3 C1' C8N C4N CONECT C8N 3 N9N BR8 N7N CONECT BR8 1 C8N CONECT N7N 2 C8N C5N CONECT C5N 3 N7N C4N C6N CONECT C4N 3 N9N C5N N3N CONECT N3N 2 C4N C2N CONECT C2N 3 N3N N1N H24 CONECT N1N 2 C2N C6N CONECT C6N 3 C5N N1N N6N CONECT N6N 3 C6N H25 H26 CONECT H1 1 N53 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 C2 CONECT H6 1 O2 CONECT H7 1 C3 CONECT H8 1 O3 CONECT H9 1 C1 CONECT H10 1 C2A CONECT H11 1 N6A CONECT H12 1 N6A CONECT H13 1 C82 CONECT H14 1 C82 CONECT H15 1 N5' CONECT H16 1 C5' CONECT H17 1 C5' CONECT H18 1 C4' CONECT H19 1 C3' CONECT H20 1 O3' CONECT H21 1 C2' CONECT H22 1 O2' CONECT H23 1 C1' CONECT H24 1 C2N CONECT H25 1 N6N CONECT H26 1 N6N END HET ZNB 71 HETNAM ZNB 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-az HETNAM 2 ZNB anylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]pu HETNAM 3 ZNB rin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-broma HETNAM 4 ZNB nyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]eth HETNAM 5 ZNB anamide FORMUL ZNB C22 H26 Br1 N14 O7 S1 1+ RESIDUE ZNE 74 CONECT C1 4 O1 C2 C10 H1 CONECT N1 2 C26 C27 CONECT O1 2 C1 HO1 CONECT S1 2 C26 C31 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT O3 2 C25 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 3 C10 H19 H19A CONECT C20 4 C17 C21 C22 H20 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 O3 C24 C26 H25 CONECT C26 3 N1 S1 C25 CONECT C27 3 N1 C31 H27 CONECT C31 3 S1 C27 H31 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H31 1 C31 END HET ZNE 74 HETNAM ZNE (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,5S)-5-hydroxy HETNAM 2 ZNE -1-methyl-5-(1,3-thiazol-2-yl)pentyl]-7a-methyloctahydr HETNAM 3 ZNE o-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexa HETNAM 4 ZNE ne-1,3-diol FORMUL ZNE C28 H41 N1 O3 S1 RESIDUE ZNH 75 CONECT ZN 4 NA NB NC ND CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 ZN C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT NB 3 ZN C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 ZN C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 ZN C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H2D 1 O2D END HET ZNH 75 HETNAM ZNH PROTOPORPHYRIN IX CONTAINING ZN FORMUL ZNH C34 H32 N4 O4 Zn1 RESIDUE ZNN 25 CONECT N 3 CA H1 H2 CONECT CA 4 N CB H4 H5 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG NE H10 H11 CONECT NE 3 CD CZ H12 CONECT CZ 3 NE O CO CONECT O 1 CZ CONECT CO 4 CZ N6 H13 H14 CONECT N6 2 CO N8 CONECT N8 2 N6 N9 CONECT N9 1 N8 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CA CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 NE CONECT H13 1 CO CONECT H14 1 CO END HET ZNN 25 HETNAM ZNN N-(4-aminobutyl)-2-azidoacetamide FORMUL ZNN C6 H13 N5 O1 RESIDUE ZNO 7 CONECT ZN 2 O1 O2 CONECT O1 3 ZN HO11 HO12 CONECT O2 3 ZN HO13 HO14 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO13 1 O2 CONECT HO14 1 O2 END HET ZNO 7 HETNAM ZNO ZINC ION, 2 WATERS COORDINATED FORMUL ZNO H4 O2 Zn1 2+ RESIDUE ZNP 27 CONECT CAF 3 CAG CAE HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAE HAJ CONECT CAE 3 CAF CAJ CAD CONECT CAD 4 CAE CAB HAD HADA CONECT CAB 4 CAD CAA CAC HAB CONECT CAA 4 CAB NAK HAA HAAA CONECT NAK 3 CAA OAN OAM CONECT OAN 1 NAK CONECT OAM 1 NAK CONECT CAC 3 CAB OAO NAL CONECT OAO 1 CAC CONECT NAL 3 CAC HNAL HNAA CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HNAL 1 NAL CONECT HNAA 1 NAL END HET ZNP 27 HETNAM ZNP (2R)-2-benzyl-3-nitropropanamide FORMUL ZNP C10 H12 N2 O3 RESIDUE ZO0 39 CONECT F13 1 C11 CONECT C11 4 F13 F14 F12 C2 CONECT F14 1 C11 CONECT F12 1 C11 CONECT C2 3 C11 N1 N3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 N3 N15 CONECT N3 2 C2 C4 CONECT N15 3 C4 C16 C21 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 N19 H181 H182 CONECT N19 3 C18 C22 C20 CONECT C22 4 N19 H221 H222 H223 CONECT C20 4 N19 C21 H201 H202 CONECT C21 4 N15 C20 H211 H212 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 END HET ZO0 39 HETNAM ZO0 4-(4-METHYL-1,4-DIAZEPAN-1-YL)-2-(TRIFLUOROMETHYL)QUINA HETNAM 2 ZO0 ZOLINE FORMUL ZO0 C15 H17 F3 N4 RESIDUE ZO3 10 CONECT ZN 3 O1 O2 O3 CONECT O1 3 ZN HO11 HO12 CONECT O2 3 ZN HO21 HO22 CONECT O3 3 ZN HO31 HO32 CONECT HO11 1 O1 CONECT HO12 1 O1 CONECT HO21 1 O2 CONECT HO22 1 O2 CONECT HO31 1 O3 CONECT HO32 1 O3 END HET ZO3 10 HETNAM ZO3 ZINC ION, 3 WATERS COORDINATED FORMUL ZO3 H6 O3 Zn1 2+ RESIDUE ZO6 19 CONECT C9 3 C8 C6 H9 CONECT C8 3 C9 S H8 CONECT S 2 C8 C7 CONECT C7 3 S C C6 CONECT C 3 C7 C4 C1 CONECT C6 3 C9 C7 N1 CONECT N1 2 C6 C5 CONECT C5 3 N1 C4 H5 CONECT C4 3 C C5 C3 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N H2 CONECT N 2 C2 C1 CONECT C1 3 C N H1 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 END HET ZO6 19 HETNAM ZO6 thieno[3,2-c][2,6]naphthyridine FORMUL ZO6 C10 H6 N2 S1 RESIDUE ZO8 19 CONECT CAO 3 CAN CAL CAM CONECT CAN 3 CAO CAH CAK CONECT CAH 3 CAN N HAH CONECT CAF 3 CAL N HAF CONECT CAL 3 CAO CAF HAL CONECT CAC 3 CAG SAK HAC CONECT CAG 3 CAC CAM HAG CONECT CAM 3 CAO CAG CAJ CONECT CAJ 3 CAM NAC SAK CONECT NAC 2 CAJ CAK CONECT SAK 2 CAC CAJ CONECT CAK 3 CAN NAC HAK CONECT N 2 CAH CAF CONECT HAL 1 CAL CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAG 1 CAG END HET ZO8 19 HETNAM ZO8 thieno[2,3-c][2,7]naphthyridine FORMUL ZO8 C10 H6 N2 S1 RESIDUE ZO9 32 CONECT C 3 C1 C5 H CONECT N 2 C4 C6 CONECT O 2 N2 N3 CONECT C1 3 C C2 H1 CONECT N1 3 C3 C6 C7 CONECT C2 3 C1 C3 H2 CONECT N2 2 O C11 CONECT C3 3 N1 C2 C4 CONECT N3 2 O C12 CONECT C4 3 N C3 C5 CONECT N4 3 C12 HN4 HN4A CONECT C5 3 C C4 H5 CONECT C6 3 N N1 C11 CONECT C7 4 N1 C8 H7 H7A CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C8 C9 H10 H10A CONECT C11 3 N2 C6 C12 CONECT C12 3 N3 N4 C11 CONECT H 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 END HET ZO9 32 HETNAM ZO9 4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-ox HETNAM 2 ZO9 adiazol-3-amine FORMUL ZO9 C13 H13 N5 O1 RESIDUE ZOE 52 CONECT OAD 1 SAY CONECT SAY 3 OAD CAO CAW CONECT CAO 4 SAY CAV H2 H3 CONECT CAV 4 CAO NAQ CAX H4 CONECT NAQ 3 CAV CAU H5 CONECT CAU 3 NAQ OAC NAR CONECT OAC 1 CAU CONECT NAR 3 CAU CAX H6 CONECT CAX 4 CAV NAR CAW H7 CONECT CAW 4 SAY CAX CAN H8 CONECT CAN 4 CAW CAJ H9 H10 CONECT CAJ 4 CAN CAI H11 H12 CONECT CAI 4 CAJ CAM H13 H14 CONECT CAM 4 CAI CAT H15 H16 CONECT CAT 3 CAM OAB NAP CONECT OAB 1 CAT CONECT NAP 3 CAT CAK H17 CONECT CAK 4 NAP CAG H18 H19 CONECT CAG 4 CAK CAF H20 H21 CONECT CAF 4 CAG CAH H22 H23 CONECT CAH 4 CAF CAL H24 H25 CONECT CAL 4 CAH CAS H26 H27 CONECT CAS 3 CAL OAA OAE CONECT OAA 2 CAS H28 CONECT OAE 1 CAS CONECT H2 1 CAO CONECT H3 1 CAO CONECT H4 1 CAV CONECT H5 1 NAQ CONECT H6 1 NAR CONECT H7 1 CAX CONECT H8 1 CAW CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAJ CONECT H12 1 CAJ CONECT H13 1 CAI CONECT H14 1 CAI CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 NAP CONECT H18 1 CAK CONECT H19 1 CAK CONECT H20 1 CAG CONECT H21 1 CAG CONECT H22 1 CAF CONECT H23 1 CAF CONECT H24 1 CAH CONECT H25 1 CAH CONECT H26 1 CAL CONECT H27 1 CAL CONECT H28 1 OAA END HET ZOE 52 HETNAM ZOE 6-({5-[(3aS,4S,5S,6aR)-5-oxido-2-oxohexahydro-1H-thieno HETNAM 2 ZOE [3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid FORMUL ZOE C16 H27 N3 O5 S1 RESIDUE ZOF 52 CONECT OAW 2 CAV H1 CONECT CAV 3 OAW OAX CAU CONECT OAX 1 CAV CONECT CAU 4 CAV CAT H2 H3 CONECT CAT 4 CAU CAS H4 H5 CONECT CAS 4 CAT CAR H6 H7 CONECT CAR 4 CAS CAQ H8 H9 CONECT CAQ 4 CAR NAO H10 H11 CONECT NAO 3 CAQ CAN H12 CONECT CAN 3 NAO OAP CAM CONECT OAP 1 CAN CONECT CAM 4 CAN CAL H13 H14 CONECT CAL 4 CAM CAK H15 H16 CONECT CAK 4 CAL CAI H17 H18 CONECT CAI 4 CAK CAH H19 H20 CONECT CAH 4 CAI SAG CAD H21 CONECT SAG 2 CAH CAF CONECT CAF 4 SAG CAC H22 H23 CONECT CAC 4 CAF CAD NAB H24 CONECT CAD 4 CAH CAC NAE H25 CONECT NAE 3 CAD CAA H26 CONECT CAA 3 NAE NAJ NAB CONECT NAJ 2 CAA H27 CONECT NAB 3 CAC CAA H28 CONECT H1 1 OAW CONECT H2 1 CAU CONECT H3 1 CAU CONECT H4 1 CAT CONECT H5 1 CAT CONECT H6 1 CAS CONECT H7 1 CAS CONECT H8 1 CAR CONECT H9 1 CAR CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 NAO CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 CAL CONECT H16 1 CAL CONECT H17 1 CAK CONECT H18 1 CAK CONECT H19 1 CAI CONECT H20 1 CAI CONECT H21 1 CAH CONECT H22 1 CAF CONECT H23 1 CAF CONECT H24 1 CAC CONECT H25 1 CAD CONECT H26 1 NAE CONECT H27 1 NAJ CONECT H28 1 NAB END HET ZOF 52 HETNAM ZOF 6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d HETNAM 2 ZOF ]imidazol-4-yl]pentanoyl}amino)hexanoic acid FORMUL ZOF C16 H28 N4 O3 S1 RESIDUE ZOL 26 CONECT O17 2 P14 H17 CONECT P14 4 O17 O16 O15 C8 CONECT O16 2 P14 H1 CONECT O15 1 P14 CONECT C8 4 P14 P9 O13 C7 CONECT P9 4 C8 O10 O11 O12 CONECT O10 2 P9 H10 CONECT O11 2 P9 H11 CONECT O12 1 P9 CONECT O13 2 C8 H13 CONECT C7 4 C8 N15 H71 H72 CONECT N15 3 C7 C16 C19 CONECT C16 3 N15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 H18 CONECT C19 3 N15 C18 H19 CONECT H17 1 O17 CONECT H1 1 O16 CONECT H10 1 O10 CONECT H11 1 O11 CONECT H13 1 O13 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 END HET ZOL 26 HETSYN ZOL (1-HYDROXY-2-IMIDAZOL-1-YLETHYLIDENE)DIPHOSPHONIC ACID HETNAM ZOL ZOLEDRONIC ACID FORMUL ZOL C5 H10 N2 O7 P2 RESIDUE ZOM 34 CONECT CL 1 C4B CONECT N1 3 C2 C5 C9 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C10 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 O6 C1B CONECT O6 1 C6 CONECT C7 4 C2 C8 H7 H7A CONECT C8 3 C7 OH OXT CONECT C9 4 N1 H9 H9A H9B CONECT OH 1 C8 CONECT C10 4 C4 H10 H10A H10B CONECT C1B 3 C6 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 CL C3B C5B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT OXT 2 C8 HOXT CONECT H3 1 C3 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT HOXT 1 OXT END HET ZOM 34 HETSYN ZOM Zomepirac HETNAM ZOM [5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic HETNAM 2 ZOM acid FORMUL ZOM C15 H14 Cl1 N1 O3 RESIDUE ZON 22 CONECT NAA 3 SAN HNAA HNAB CONECT OAB 1 SAN CONECT OAC 1 SAN CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAL HAF CONECT CAG 3 CAE CAM HAG CONECT CAH 4 CAK SAN HAH HAHA CONECT NAI 2 OAJ CAK CONECT OAJ 2 NAI CAL CONECT CAK 3 CAH NAI CAM CONECT CAL 3 CAF OAJ CAM CONECT CAM 3 CAG CAK CAL CONECT SAN 4 NAA OAB OAC CAH CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH END HET ZON 22 HETSYN ZON Zonisamide HETNAM ZON 1-(1,2-benzoxazol-3-yl)methanesulfonamide FORMUL ZON C8 H8 N2 O3 S1 RESIDUE ZOO 50 CONECT C1 4 N1 H1 H1A H1B CONECT F1 1 C11 CONECT N1 3 C1 C2 C4 CONECT O1 1 C2 CONECT C2 3 N1 O1 C3 CONECT F2 1 C11 CONECT N2 2 C3 C4 CONECT O2 2 C8 C11 CONECT C3 4 C2 N2 C5 C12 CONECT F3 1 C22 CONECT N3 3 C4 HN3 HN3A CONECT C4 3 N1 N2 N3 CONECT F4 1 C15 CONECT C5 3 C3 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 O2 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 F1 F2 O2 H11 CONECT C12 3 C3 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 F4 C14 C16 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H17 CONECT C18 2 C16 C19 CONECT C19 2 C18 C20 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 F3 C21 H22 H22A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 END HET ZOO 50 HETNAM ZOO (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro- HETNAM 2 ZOO 3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro- HETNAM 3 ZOO 4H-imidazol-4-one FORMUL ZOO C22 H19 F4 N3 O2 RESIDUE ZOP 71 CONECT CAJ 4 CAL NAI HAJ1 HAJ2 CONECT CAL 4 CAJ CAW HAL1 HAL2 CONECT CAW 4 CAL CAV HAW1 HAW2 CONECT CAV 4 CAW CAK HAV1 HAV2 CONECT CAK 4 CAV NAI HAK1 HAK2 CONECT NAI 3 CAJ CAK CAH CONECT CAH 4 NAI CAG HAH1 HAH2 CONECT CAG 3 CAH CAS CAF CONECT CAS 3 CAG CAR HAS CONECT CAR 3 CAS CAQ HAR CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CAQ HAE CONECT CAQ 3 CAR CAE NAP CONECT NAP 3 CAQ CAO HAP CONECT CAO 3 NAP CAN CBD CONECT CAN 3 CAO CAM CAD CONECT CAM 3 CAN CAC HAM CONECT CAC 3 CAM CAA HAC CONECT CAA 3 CAC CAB HAA CONECT CAB 3 CAA CAD HAB CONECT CAD 3 CAN CAB HAD CONECT CBD 3 CAO CBC CBJ CONECT CBC 3 CBD CBB CBH CONECT CBB 3 CBC CBA HBB CONECT CBJ 3 CBD OBK NBI CONECT OBK 1 CBJ CONECT NBI 3 CBJ CBH HBI CONECT CBH 3 CBC NBI CBG CONECT CBG 3 CBH CBF HBG CONECT CBF 3 CBG CBA C21 CONECT CBA 3 CBB CBF HBA CONECT OBE 1 C21 CONECT CAX 4 CAT HAX1 HAX2 HAX3 CONECT CAT 4 CAX N25 HAT1 HAT2 CONECT C21 3 CBF OBE N25 CONECT N25 3 CAT C21 C29 CONECT C29 4 N25 H291 H292 H293 CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAS 1 CAS CONECT HAF 1 CAF CONECT HAR 1 CAR CONECT HAE 1 CAE CONECT HAM 1 CAM CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HBI 1 NBI CONECT HBG 1 CBG CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAX3 1 CAX CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HAP 1 NAP END HET ZOP 71 HETNAM ZOP (3Z)-N-ETHYL-N-METHYL-2-OXO-3-(PHENYL{[4-(PIPERIDIN-1-Y HETNAM 2 ZOP LMETHYL)PHENYL]AMINO}METHYLIDENE)-2,3-DIHYDRO-1H-INDOLE HETNAM 3 ZOP -6-CARBOXAMIDE FORMUL ZOP C31 H34 N4 O2 RESIDUE ZP4 81 CONECT O5' 2 C5' PA CONECT N3' 2 N3A C3' CONECT N3A 2 N3' N3B CONECT N3B 1 N3A CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 H5A H5AA H5AB CONECT C2' 4 C1' C3' H2' H2'A CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 N3' C2' C4' H3' CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA HO1A CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB HO1B CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG HO2G CONECT O3G 2 PG PD CONECT PD 4 O3G O1D O2D O51 CONECT O1D 2 PD HO1D CONECT O2D 1 PD CONECT O51 2 PD C51 CONECT C51 4 O51 C41 H51 H51A CONECT C41 4 C51 O41 C31 H41 CONECT O41 2 C41 C11 CONECT C11 4 O41 C21 N9R H11 CONECT C21 4 C11 O21 C31 H21 CONECT O21 2 C21 HO21 CONECT C31 4 C41 C21 O31 H31 CONECT O31 2 C31 HO31 CONECT N9R 3 C11 C8R C4R CONECT C8R 3 N9R N7R H8R CONECT N7R 2 C8R C5R CONECT C5R 3 N7R C6R C4R CONECT C6R 3 C5R N6R N1R CONECT N6R 3 C6R HN6R HN6A CONECT N1R 2 C6R C2R CONECT C2R 3 N1R N3R H2R CONECT N3R 2 C2R C4R CONECT C4R 3 N9R C5R N3R CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5A 1 C5A CONECT H5AA 1 C5A CONECT H5AB 1 C5A CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO1A 1 O1A CONECT HO1B 1 O1B CONECT HO2G 1 O2G CONECT HO1D 1 O1D CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H41 1 C41 CONECT H11 1 C11 CONECT H21 1 C21 CONECT HO21 1 O21 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H8R 1 C8R CONECT HN6R 1 N6R CONECT HN6A 1 N6R CONECT H2R 1 C2R END HET ZP4 81 HETNAM ZP4 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-o HETNAM 2 ZP4 xolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosp HETNAM 3 ZP4 horyl]oxy-hydroxy-phosphoryl] [(2S,3S,5R)-3-azido-5-(5- HETNAM 4 ZP4 methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydr HETNAM 5 ZP4 ogen phosphate FORMUL ZP4 C20 H28 N10 O19 P4 RESIDUE ZPA 78 CONECT C13 3 C14 C12 H1 CONECT C14 3 C13 C15 H2 CONECT C15 3 C14 C16 H3 CONECT C16 3 C15 C17 H4 CONECT C17 3 C16 C12 H5 CONECT C12 3 C13 C17 C11 CONECT C11 4 C12 N8 H6 H7 CONECT N8 3 C11 C7 C9 CONECT C7 3 N8 O7 C6 CONECT O7 1 C7 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT C10 4 C9 C6 H8 H9 CONECT C6 4 C7 C10 S5 H10 CONECT S5 2 C6 C4 CONECT C4 4 S5 C3 H11 H12 CONECT C3 4 C4 C2 H13 H14 CONECT C2 4 C3 C1 H15 H16 CONECT C1 3 C2 N2 N1 CONECT N2 2 C1 H17 CONECT N1 3 C1 C1' H18 CONECT C1' 4 N1 O5' C2' H19 CONECT O5' 2 C1' C5' CONECT C2' 4 C1' O2' C3' H20 CONECT O2' 2 C2' H21 CONECT C3' 4 C2' O3' C4' H22 CONECT O3' 2 C3' H23 CONECT C4' 4 C3' O4' C5' H24 CONECT O4' 2 C4' H25 CONECT C5' 4 O5' C4' C6' H26 CONECT C6' 4 C5' O6' H27 H28 CONECT O6' 2 C6' C1A CONECT C1A 4 O6' O5A C2A H29 CONECT O5A 2 C1A C5A CONECT C5A 4 O5A C4A H30 H31 CONECT C4A 4 C5A O4A C3A H32 CONECT O4A 2 C4A H33 CONECT C3A 4 C4A O3A C2A H34 CONECT O3A 2 C3A H35 CONECT C2A 4 C1A C3A O2A H36 CONECT O2A 2 C2A H37 CONECT H1 1 C13 CONECT H2 1 C14 CONECT H3 1 C15 CONECT H4 1 C16 CONECT H5 1 C17 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C6 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C3 CONECT H14 1 C3 CONECT H15 1 C2 CONECT H16 1 C2 CONECT H17 1 N2 CONECT H18 1 N1 CONECT H19 1 C1' CONECT H20 1 C2' CONECT H21 1 O2' CONECT H22 1 C3' CONECT H23 1 O3' CONECT H24 1 C4' CONECT H25 1 O4' CONECT H26 1 C5' CONECT H27 1 C6' CONECT H28 1 C6' CONECT H29 1 C1A CONECT H30 1 C5A CONECT H31 1 C5A CONECT H32 1 C4A CONECT H33 1 O4A CONECT H34 1 C3A CONECT H35 1 O3A CONECT H36 1 C2A CONECT H37 1 O2A END HET ZPA 78 HETSYN ZPA 4-[(3R)-2,5-bis(oxidanylidene)-1-(phenylmethyl)pyrrolid HETSYN 2 ZPA in-3-yl]sulfanyl-N-[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidany HETSYN 3 ZPA l)-6-[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxym HETSYN 4 ZPA ethyl]oxan-2-yl]butanimidamide HETNAM ZPA 4-(N-benzylsuccinimide-3-sulfanyl)-N-(6-O-beta-D-xylopy HETNAM 2 ZPA ranosyl-beta-D-glucopyranosyl)butylamidine FORMUL ZPA C26 H37 N3 O11 S1 RESIDUE ZPC 44 CONECT C01 4 N02 H01 H01A H01B CONECT N02 3 C01 C03 C07 CONECT C03 4 N02 C04 H03 H03A CONECT C04 4 C03 N05 H04 H04A CONECT N05 3 C04 C06 C08 CONECT C06 4 N05 C07 H06 H06A CONECT C07 4 N02 C06 H07 H07A CONECT C08 3 N05 O09 O10 CONECT O09 1 C08 CONECT O10 2 C08 C11 CONECT C11 4 O10 N12 C20 H11 CONECT N12 3 C11 C13 C21 CONECT C13 3 N12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 N16 C20 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 C11 C15 N19 CONECT C21 3 N12 N22 C27 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 CL C26 CONECT CL 1 C24 CONECT C26 3 C24 C27 H26 CONECT C27 3 C21 C26 H27 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 END HET ZPC 44 HETSYN ZPC R-ZOPICLONE HETNAM ZPC (5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrr HETNAM 2 ZPC olo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate FORMUL ZPC C17 H17 Cl1 N6 O3 RESIDUE ZPE 117 CONECT N 3 C5 HN HNA CONECT P 4 O1P O2P O3P O4P CONECT C' 3 O' O2 C1' CONECT O' 1 C' CONECT C1 4 C2 O3P H1 H1A CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C' C2 CONECT C3 4 C2 O3 H3 H3A CONECT O3 2 C3 CB CONECT C4 4 C5 O4P H4 H4A CONECT C5 4 N C4 H5 H5A CONECT CB 3 O3 OB C1B CONECT OB 1 CB CONECT C1' 4 C' C2' H1' H1'A CONECT C1B 4 CB C2B H1B H1BA CONECT O1P 2 P HO1P CONECT C2' 4 C1' C3' H2' H2'A CONECT C2B 4 C1B C3B H2B H2BA CONECT O2P 1 P CONECT C3' 4 C2' C4' H3' H3'A CONECT C3B 4 C2B C4B H3B H3BA CONECT O3P 2 P C1 CONECT C4' 3 C3' C5' H4' CONECT C4B 4 C3B C5B H4B H4BA CONECT O4P 2 P C4 CONECT C5' 3 C4' C6' H5' CONECT C5B 4 C4B C6B H5B H5BA CONECT C6' 4 C5' C7' H6' H6'A CONECT C6B 4 C5B C7B H6B H6BA CONECT C7' 4 C6' C8' H7' H7'A CONECT C7B 4 C6B C8B H7B H7BA CONECT C8' 4 C7' C9' H8' H8'A CONECT C8B 4 C7B C9B H8B H8BA CONECT C9' 4 C8' CA' H9' H9'A CONECT C9B 4 C8B CAA H9B H9BA CONECT CA' 4 C9' CB' HA' HA'A CONECT CAA 3 C9B CBA HAA CONECT CB' 4 CA' CC' HB' HB'A CONECT CBA 3 CAA CCA HBA CONECT CC' 4 CB' CD' HC' HC'A CONECT CCA 4 CBA CDA HCA HCAA CONECT CD' 4 CC' HD' HD'A HD'B CONECT CDA 4 CCA CEA HDA HDAA CONECT CEA 4 CDA CFA HEA HEAA CONECT CFA 4 CEA CGA HFA HFAA CONECT CGA 4 CFA CHA HGA HGAA CONECT CHA 4 CGA HHA HHAA HHAB CONECT HN 1 N CONECT HNA 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT HO1P 1 O1P CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H2B 1 C2B CONECT H2BA 1 C2B CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H3B 1 C3B CONECT H3BA 1 C3B CONECT H4' 1 C4' CONECT H4B 1 C4B CONECT H4BA 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H6B 1 C6B CONECT H6BA 1 C6B CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7B 1 C7B CONECT H7BA 1 C7B CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8B 1 C8B CONECT H8BA 1 C8B CONECT H9' 1 C9' CONECT H9'A 1 C9' CONECT H9B 1 C9B CONECT H9BA 1 C9B CONECT HA' 1 CA' CONECT HA'A 1 CA' CONECT HAA 1 CAA CONECT HB' 1 CB' CONECT HB'A 1 CB' CONECT HBA 1 CBA CONECT HC' 1 CC' CONECT HC'A 1 CC' CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HD' 1 CD' CONECT HD'A 1 CD' CONECT HD'B 1 CD' CONECT HDA 1 CDA CONECT HDAA 1 CDA CONECT HEA 1 CEA CONECT HEAA 1 CEA CONECT HFA 1 CFA CONECT HFAA 1 CFA CONECT HGA 1 CGA CONECT HGAA 1 CGA CONECT HHA 1 CHA CONECT HHAA 1 CHA CONECT HHAB 1 CHA END HET ZPE 117 HETNAM ZPE (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2- HETNAM 2 ZPE (tetradec-5-enoyloxy)propyl (11Z)-octadec-11-enoate FORMUL ZPE C37 H70 N1 O8 P1 RESIDUE ZPG 73 CONECT O29 2 C27 HO29 CONECT C27 4 O29 C28 C24 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C24 4 C27 O23 H241 H242 CONECT O23 2 C24 C22 CONECT C22 4 O23 C26 C21 H22 CONECT C26 4 C22 H261 H262 H263 CONECT C21 4 C22 O20 H211 H212 CONECT O20 2 C21 C20 CONECT C20 4 O20 C25 C18 H20 CONECT C25 4 C20 H251 H252 H253 CONECT C18 4 C20 O17 H181 H182 CONECT O17 2 C18 C15 CONECT C15 4 O17 C16 C14 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C11 CONECT C11 4 O13 C12 C10 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C10 4 C11 O9 H101 H102 CONECT O9 2 C10 C7 CONECT C7 4 O9 C8 C6 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C6 4 C7 O5 H61 H62 CONECT O5 2 C6 C4 CONECT C4 4 O5 C2 H41 H42 CONECT C2 4 C4 C3 O1 H2 CONECT C3 4 C2 H31 H32 H33 CONECT O1 2 C2 HO1 CONECT HO29 1 O29 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H22 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H20 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO1 1 O1 END HET ZPG 73 HETNAM ZPG (2S,5R,8R,11S,14S,17S,21R)-5,8,11,14,17-PENTAMETHYL-4,7 HETNAM 2 ZPG ,10,13,16,19-HEXAOXADOCOSANE-2,21-DIOL FORMUL ZPG C21 H44 O8 RESIDUE ZPH 46 CONECT C1 4 C2 N P1 H1 CONECT C2 4 C1 C3 H H3 CONECT C3 4 C2 C4 C5 H4 CONECT C4 4 C3 H5 H6 H7 CONECT C5 4 C3 H8 H9 H10 CONECT N 3 C1 H11 H2 CONECT P1 4 C1 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 H12 CONECT C6 4 C7 C14 O3 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 C11 H16 CONECT C10 3 C8 C12 H17 CONECT C11 3 C9 C13 H18 CONECT C12 3 C10 C13 H19 CONECT C13 3 C11 C12 H20 CONECT C14 3 C6 O4 O5 CONECT C15 4 O4 H21 H22 H23 CONECT O3 2 P1 C6 CONECT O4 2 C14 C15 CONECT O5 1 C14 CONECT H1 1 C1 CONECT H 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 N CONECT H12 1 O2 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C15 CONECT H2 1 N END HET ZPH 46 HETSYN ZPH LP(0)PHEOMe HETNAM ZPH methyl (2S)-2-{[(R)-[(1R)-1-amino-3-methylbutyl](hydrox HETNAM 2 ZPH y)phosphoryl]oxy}-3-phenylpropanoate FORMUL ZPH C15 H24 N1 O5 P1 RESIDUE ZPN 75 CONECT C1 3 O1 C2 O19 CONECT O1 1 C1 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C21 C6 CONECT C21 4 C5 H211 H212 H213 CONECT C6 4 C5 C7 H62 H61 CONECT C7 3 C6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H102 H162 CONECT C11 4 C10 C12 O11 H141 CONECT C12 4 C11 C13 H151 H142 CONECT C13 3 C12 C22 C14 CONECT C22 3 C13 H223 H222 CONECT C14 4 C13 C15 H121 H122 CONECT C15 4 C14 O11 C16 H111 CONECT O11 2 C11 C15 CONECT C16 3 C15 C17 H101 CONECT C17 3 C16 C23 C18 CONECT C23 4 C17 H231 H232 H233 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 O19 C20 H191 CONECT O19 2 C1 C19 CONECT C20 4 C19 O20 N20 H201 CONECT O20 2 C20 H202 CONECT N20 3 C20 C1' H203 CONECT C1' 3 N20 O1' C2' CONECT O1' 1 C1' CONECT C2' 3 C1' C3' H2'1 CONECT C3' 3 C2' C4' H3'1 CONECT C4' 3 C3' C5' H4'1 CONECT C5' 3 C4' C6' H6 CONECT C6' 4 C5' H7 H8 H9 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H41 1 C4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H102 1 C10 CONECT H162 1 C10 CONECT H141 1 C11 CONECT H151 1 C12 CONECT H142 1 C12 CONECT H223 1 C22 CONECT H222 1 C22 CONECT H121 1 C14 CONECT H122 1 C14 CONECT H111 1 C15 CONECT H101 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H202 1 O20 CONECT H203 1 N20 CONECT H2'1 1 C2' CONECT H3'1 1 C3' CONECT H4'1 1 C4' CONECT H6 1 C5' CONECT H7 1 C6' CONECT H8 1 C6' CONECT H9 1 C6' END HET ZPN 75 HETSYN ZPN (-)-ZAMPANOLIDE (Bound form) HETNAM ZPN (2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19- HETNAM 2 ZPN methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicos HETNAM 3 ZPN a-2,8,10-trien-5-yl](hydroxy)methyl]hexa-2,4-dienamide FORMUL ZPN C29 H39 N1 O6 RESIDUE ZPQ 99 CONECT C11 3 C12 C13 H11 CONECT C12 3 C11 N11 C14 CONECT N11 2 C12 N12 CONECT N12 3 N11 C13 C15 CONECT C13 3 C11 N12 C17 CONECT C14 4 C12 H141 H142 H143 CONECT C15 4 N12 O11 H151 H152 CONECT O11 2 C15 C16 CONECT C16 3 O11 O12 N2 CONECT C17 4 C13 H171 H172 H173 CONECT O12 1 C16 CONECT N2 3 C16 C21 HN2 CONECT C21 4 N2 C22 C25 H21 CONECT C22 4 C21 S2 H221 H222 CONECT S2 4 C22 O22 O23 C23 CONECT O22 1 S2 CONECT O23 1 S2 CONECT C23 4 S2 H231 H232 H233 CONECT C25 3 C21 O2 N3 CONECT O2 1 C25 CONECT N3 3 C25 C31 HN3 CONECT C31 4 N3 C32 C33 H31 CONECT C32 4 C31 C37 O31 H32 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C36 4 C34 H361 H362 H363 CONECT C37 4 C32 C38 H371 H372 CONECT C38 4 C37 C39 C30 H38 CONECT C39 4 C38 H391 H392 H393 CONECT C30 3 C38 O32 N4 CONECT O31 2 C32 HO31 CONECT O32 1 C30 CONECT N4 3 C30 C41 HN4 CONECT C41 4 N4 C42 C45 H41 CONECT C42 4 C41 C43 C44 H42 CONECT C43 4 C42 H431 H432 H433 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 C41 O4 N5 CONECT O4 1 C45 CONECT N5 3 C45 C51 HN5 CONECT C51 4 N5 C52 H511 H512 CONECT C52 4 C51 C53 C54 H52 CONECT C53 4 C52 H531 H532 H533 CONECT C54 4 C52 H541 H542 H543 CONECT H11 1 C11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT HN2 1 N2 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT HN3 1 N3 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HO31 1 O31 CONECT HN4 1 N4 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HN5 1 N5 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H52 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 END HET ZPQ 99 HETNAM ZPQ N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL) HETNAM 2 ZPQ METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4- HETNAM 3 ZPQ HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE FORMUL ZPQ C30 H54 N6 O8 S1 RESIDUE ZPR 46 CONECT C20 3 C21 C19 H201 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C19 H241 CONECT C19 3 C20 C24 C18 CONECT C18 4 C19 O17 H181 H182 CONECT O17 2 C18 C15 CONECT C15 3 O17 O16 N14 CONECT O16 1 C15 CONECT N14 3 C15 C10 C13 CONECT C10 4 N14 C8 C11 H101 CONECT C8 3 C10 O9 N7 CONECT O9 1 C8 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 N14 C12 H131 H132 CONECT C4 4 C5 C3 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C1 3 O2 C3 H11 CONECT O2 1 C1 CONECT N7 3 C8 C6 C3 CONECT C6 4 C5 N7 H61 H62 CONECT C3 4 C4 C1 N7 H31 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H11 1 C1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H31 1 C3 END HET ZPR 46 HETSYN ZPR Z-PRO-PROLINAL HETNAM ZPR N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLINAL FORMUL ZPR C18 H22 N2 O4 RESIDUE ZPX 77 CONECT CAA 4 CBL HAA HAAA HAAB CONECT CAB 4 NBO HAB HABA HABB CONECT CAC 4 SBQ HAC HACA HACB CONECT OAD 1 CBD CONECT OAE 1 CBE CONECT OAF 1 SBQ CONECT OAG 1 SBQ CONECT OAH 2 CBM HOAH CONECT FAI 1 CBF CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAO HAK CONECT CAL 3 CAJ CAP HAL CONECT CAM 3 CAN CAU HAM CONECT CAN 3 CAM NBA HAN CONECT CAO 3 CAK CBG HAO CONECT CAP 3 CAL CBG HAP CONECT CAQ 3 CAS CBF HAQ CONECT CAR 3 CAT CBF HAR CONECT CAS 3 CAQ CBJ HAS CONECT CAT 3 CAR CBJ HAT CONECT CAU 3 CAM NBP HAU CONECT CAV 3 CBH CBI HAV CONECT CAW 3 CBH CBK HAW CONECT CAX 3 CBI CBK HAX CONECT CAY 4 CBG CBN HAY HAYA CONECT CAZ 4 CBM NBP HAZ HAZA CONECT NBA 2 CAN NBP CONECT NBB 3 CBD CBL HNBB CONECT NBC 3 CBE CBN HNBC CONECT CBD 3 OAD NBB CBH CONECT CBE 3 OAE NBC CBI CONECT CBF 3 FAI CAQ CAR CONECT CBG 3 CAO CAP CAY CONECT CBH 3 CAV CAW CBD CONECT CBI 3 CAV CAX CBE CONECT CBJ 3 CAS CAT CBL CONECT CBK 3 CAW CAX NBO CONECT CBL 4 CAA NBB CBJ HBL CONECT CBM 4 OAH CAZ CBN HBM CONECT CBN 4 CAY NBC CBM HBN CONECT NBO 3 CAB CBK SBQ CONECT NBP 3 CAU CAZ NBA CONECT SBQ 4 CAC OAF OAG NBO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAH 1 OAH CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HNBB 1 NBB CONECT HNBC 1 NBC CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBN 1 CBN END HET ZPX 77 HETNAM ZPX N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy- HETNAM 2 ZPX 1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methy HETNAM 3 ZPX lsulfonyl)amino]benzene-1,3-dicarboxamide FORMUL ZPX C31 H34 F1 N5 O5 S1 RESIDUE ZPY 86 CONECT CAA 4 CAZ HAA HAAA HAAB CONECT CAB 4 CBQ HAB HABA HABB CONECT CAC 4 NBT HAC HACA HACB CONECT CAD 4 SBV HAD HADA HADB CONECT OAE 1 CBG CONECT OAF 1 CBH CONECT OAG 1 CBI CONECT OAH 1 SBV CONECT OAI 1 SBV CONECT OAJ 2 CBR HOAJ CONECT FAK 1 CBJ CONECT CAL 3 CAM CAN HAL CONECT CAM 3 CAL CAO HAM CONECT CAN 3 CAL CAP HAN CONECT CAO 3 CAM CBK HAO CONECT CAP 3 CAN CBK HAP CONECT CAQ 3 CAS CBJ HAQ CONECT CAR 3 CAT CBJ HAR CONECT CAS 3 CAQ CBO HAS CONECT CAT 3 CAR CBO HAT CONECT CAU 3 NBC CBL HAU CONECT CAV 3 CBM CBN HAV CONECT CAW 3 CBM CBP HAW CONECT CAX 3 CBN CBP HAX CONECT CAY 3 CBL NBU HAY CONECT CAZ 4 CAA OBF HAZ HAZA CONECT CBA 4 CBK CBS HBA HBAA CONECT CBB 4 CBR NBU HBB HBBA CONECT NBC 2 CAU NBU CONECT NBD 3 CBG CBQ HNBD CONECT NBE 3 CBH CBS HNBE CONECT OBF 2 CAZ CBI CONECT CBG 3 OAE NBD CBM CONECT CBH 3 OAF NBE CBN CONECT CBI 3 OAG OBF CBL CONECT CBJ 3 FAK CAQ CAR CONECT CBK 3 CAO CAP CBA CONECT CBL 3 CAU CAY CBI CONECT CBM 3 CAV CAW CBG CONECT CBN 3 CAV CAX CBH CONECT CBO 3 CAS CAT CBQ CONECT CBP 3 CAW CAX NBT CONECT CBQ 4 CAB NBD CBO HBQ CONECT CBR 4 OAJ CBB CBS HBR CONECT CBS 4 CBA NBE CBR HBS CONECT NBT 3 CAC CBP SBV CONECT NBU 3 CAY CBB NBC CONECT SBV 4 CAD OAH OAI NBT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAJ 1 OAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HNBD 1 NBD CONECT HNBE 1 NBE CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS END HET ZPY 86 HETNAM ZPY ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]c HETNAM 2 ZPY arbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino] HETNAM 3 ZPY -2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate FORMUL ZPY C34 H38 F1 N5 O7 S1 RESIDUE ZPZ 83 CONECT CAS 3 CAQ CBK H1 CONECT CAQ 3 CAS CBG H2 CONECT CBG 3 CAQ FAK CAR CONECT FAK 1 CBG CONECT CAR 3 CBG CAT H3 CONECT CAT 3 CAR CBK H4 CONECT CBK 3 CAS CAT CBO CONECT CBO 4 CBK CAB NBC H5 CONECT CAB 4 CBO H6 H7 H8 CONECT NBC 3 CBO CBE H9 CONECT CBE 3 NBC OAE CBI CONECT OAE 1 CBE CONECT CBI 3 CBE CAU CAV CONECT CAU 3 CBI CBJ H10 CONECT CAV 3 CBI CBL H11 CONECT CBL 3 CAV NBR CAW CONECT NBR 3 CBL CAC SBT CONECT CAC 4 NBR H12 H13 H14 CONECT SBT 4 NBR CAD OAH OAG CONECT CAD 4 SBT H15 H16 H17 CONECT OAH 1 SBT CONECT OAG 1 SBT CONECT CAW 3 CBL CBJ H18 CONECT CBJ 3 CAU CAW CBF CONECT CBF 3 CBJ OAF NBD CONECT OAF 1 CBF CONECT NBD 3 CBF CBQ H19 CONECT CBQ 4 NBD CAY CBP H20 CONECT CAY 4 CBQ CBH H21 H22 CONECT CBH 3 CAY CAO CAP CONECT CAO 3 CBH CAM H23 CONECT CAM 3 CAO CAL H24 CONECT CAL 3 CAM CAN H25 CONECT CAN 3 CAL CAP H26 CONECT CAP 3 CBH CAN H27 CONECT CBP 4 CBQ OAJ CAZ H28 CONECT OAJ 2 CBP H29 CONECT CAZ 4 CBP NBS H30 H31 CONECT NBS 3 CAZ CAX NBB CONECT CAX 3 NBS CBM H32 CONECT NBB 2 NBS NBA CONECT NBA 2 NBB CBM CONECT CBM 3 CAX NBA CBN CONECT CBN 4 CBM CAA OAI H33 CONECT CAA 4 CBN H34 H35 H36 CONECT OAI 2 CBN H37 CONECT H1 1 CAS CONECT H2 1 CAQ CONECT H3 1 CAR CONECT H4 1 CAT CONECT H5 1 CBO CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 NBC CONECT H10 1 CAU CONECT H11 1 CAV CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAD CONECT H16 1 CAD CONECT H17 1 CAD CONECT H18 1 CAW CONECT H19 1 NBD CONECT H20 1 CBQ CONECT H21 1 CAY CONECT H22 1 CAY CONECT H23 1 CAO CONECT H24 1 CAM CONECT H25 1 CAL CONECT H26 1 CAN CONECT H27 1 CAP CONECT H28 1 CBP CONECT H29 1 OAJ CONECT H30 1 CAZ CONECT H31 1 CAZ CONECT H32 1 CAX CONECT H33 1 CBN CONECT H34 1 CAA CONECT H35 1 CAA CONECT H36 1 CAA CONECT H37 1 OAI END HET ZPZ 83 HETNAM ZPZ N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy- HETNAM 2 ZPZ 4-{4-[(1S)-1-hydroxyethyl]-1H-1,2,3-triazol-1-yl}-1-phe HETNAM 3 ZPZ nylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1 HETNAM 4 ZPZ ,3-dicarboxamide FORMUL ZPZ C32 H37 F1 N6 O6 S1 RESIDUE ZRA 56 CONECT C1 3 O1 O2 N1 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT CA1 4 CB1 C N1 HA1 CONECT CB1 4 CA1 CG HB11 HB12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 4 CG NE HD1 HD2 CONECT NE 3 CD CZ HE CONECT CZ 4 NE NH1 NH2 HZ CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C 3 CA1 O N2 CONECT N1 3 C1 CA1 HN1 CONECT O 1 C CONECT N2 3 C CA2 HN2 CONECT CA2 4 N2 CT CB2 HA2 CONECT CT 3 CA2 OT CM CONECT OT 1 CT CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT CM 4 CT F1 HM1 HM2 CONECT F1 1 CM CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE 1 NE CONECT HZ 1 CZ CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HM1 1 CM CONECT HM2 1 CM END HET ZRA 56 HETSYN ZRA benzyl [(2S)-5-[(diaminomethyl)amino]-1-{[(2S)-4-fluoro HETSYN 2 ZRA -3-oxobutan-2-yl]amino}-1-oxopentan-2-yl]carbamate HETNAM ZRA BENZOYL-ARGININE-ALANINE-FLUORO-METHYL KETONE FORMUL ZRA C18 H28 F1 N5 O4 RESIDUE ZRC 21 CONECT OP1 2 ZR1 P CONECT O1A 1 ZR1 CONECT O1B 1 ZR1 CONECT OP2 2 ZR2 P CONECT O2A 1 ZR2 CONECT O2B 1 ZR2 CONECT OB2 1 ZR2 CONECT OP3 2 ZR3 P CONECT O3A 1 ZR3 CONECT O3B 1 ZR3 CONECT O12 2 ZR1 ZR2 CONECT O23 2 ZR2 ZR3 CONECT O31 2 ZR1 ZR3 CONECT O00 3 ZR1 ZR2 ZR3 CONECT P 4 OP1 OP2 OP3 OP4 CONECT OP4 1 P CONECT OB1 1 ZR1 CONECT OB3 1 ZR3 END HET ZRC 21 HETNAM ZRC OXO ZIRCONIUM(IV) CLUSTER FORMUL ZRC O17 P1 Zr3 8- RESIDUE ZRG 42 CONECT CAC 4 CAP H1AC H2AC H3AC CONECT CAP 3 CAC OAE N CONECT OAE 1 CAP CONECT N 3 CAP CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O NAL CONECT O 1 C CONECT NAL 3 C CAB HNAL CONECT CAB 4 NAL H1AB H2AB H3AB CONECT CB 4 CA CG H1B H2B CONECT CG 4 CB CD H1G H2G CONECT CD 4 CG NE H1D H2D CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ CAR HNH2 CONECT CAR 3 NH2 OAF NAK CONECT OAF 1 CAR CONECT NAK 3 CAR CAA HNAK CONECT CAA 4 NAK H1AA H2AA H3AA CONECT H1AC 1 CAC CONECT H2AC 1 CAC CONECT H3AC 1 CAC CONECT HN 1 N CONECT HA 1 CA CONECT HNAL 1 NAL CONECT H1AB 1 CAB CONECT H2AB 1 CAB CONECT H3AB 1 CAB CONECT H1B 1 CB CONECT H2B 1 CB CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1D 1 CD CONECT H2D 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNAK 1 NAK CONECT H1AA 1 CAA CONECT H2AA 1 CAA CONECT H3AA 1 CAA END HET ZRG 42 HETNAM ZRG (2S)-2-acetamido-N-methyl-5-[[N-(methylcarbamoyl)carbam HETNAM 2 ZRG imidoyl]amino]pentanamide FORMUL ZRG C11 H22 N6 O3 RESIDUE ZRK 24 CONECT C1 3 C2 N3 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 O8 N3 CONECT O8 1 C5 CONECT O10 2 C3 C11 CONECT C11 3 O10 C12 C9 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 3 C17 N15 H16 CONECT C9 3 C4 C11 H9 CONECT N15 2 C16 C14 CONECT C14 3 N15 C13 H14 CONECT N3 3 C1 C5 H3 CONECT C13 3 C12 C14 H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 N3 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H14 1 C14 CONECT H16 1 C16 END HET ZRK 24 HETNAM ZRK 2-(4-PYRIDINYL)FURO[3,2-C]PYRIDIN-4(5H)-ONE FORMUL ZRK C12 H8 N2 O2 RESIDUE ZRL 24 CONECT C3 3 C2 N4 H3 CONECT C2 3 C3 C11 BR1 CONECT C11 3 C2 C7 S10 CONECT C7 3 C11 C5 C8 CONECT C5 3 C7 O6 N4 CONECT O6 1 C5 CONECT C9 3 C12 C8 S10 CONECT C12 3 C9 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT C8 3 C7 C9 H8 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT N4 3 C3 C5 H4 CONECT C17 3 C12 C16 H17 CONECT S10 2 C11 C9 CONECT BR1 1 C2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H4 1 N4 END HET ZRL 24 HETNAM ZRL 7-BROMO-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE FORMUL ZRL C12 H7 Br1 N2 O1 S1 RESIDUE ZRM 35 CONECT C4 3 C3 C5 H4 CONECT C6 3 C7 C5 H6 CONECT C3 3 C4 C2 H3 CONECT C7 3 C6 C2 H7 CONECT C19 3 C20 C18 H19 CONECT C23 3 C22 C18 H23 CONECT C14 3 C13 C15 H14 CONECT C20 3 C19 N21 H20 CONECT C22 3 C23 N21 H22 CONECT C18 3 C19 C23 C15 CONECT C5 3 C4 C6 C8 CONECT C13 3 C14 C17 C11 CONECT C2 3 C3 C7 O1 CONECT C15 3 C14 C18 S16 CONECT C17 3 C13 C8 S16 CONECT C9 3 C8 N10 H9 CONECT C8 3 C5 C17 C9 CONECT C11 3 C13 N10 O12 CONECT N21 2 C20 C22 CONECT N10 3 C9 C11 H10 CONECT O12 1 C11 CONECT O1 2 C2 H1 CONECT S16 2 C15 C17 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H14 1 C14 CONECT H1 1 O1 CONECT H9 1 C9 CONECT H10 1 N10 END HET ZRM 35 HETNAM ZRM 7-(4-HYDROXYPHENYL)-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRI HETNAM 2 ZRM DIN-4-ONE FORMUL ZRM C18 H12 N2 O2 S1 RESIDUE ZRO 34 CONECT OAA 1 CAP CONECT CAP 3 OAA OAD CAS CONECT OAD 2 CAP H1 CONECT CAS 3 CAP NAN CAT CONECT NAN 3 CAS CAU H12 CONECT CAU 3 NAN OAB NAO CONECT OAB 1 CAU CONECT NAO 3 CAU CAV H2 CONECT CAV 3 NAO OAC CAT CONECT OAC 1 CAV CONECT CAT 3 CAS CAV CAM CONECT CAM 4 CAT CAL H4 H5 CONECT CAL 4 CAM CAQ H6 H7 CONECT CAQ 3 CAL CAH CAI CONECT CAH 3 CAQ CAJ H8 CONECT CAJ 3 CAH CAR H9 CONECT CAR 3 CAJ CAW CAK CONECT CAW 4 CAR FAF FAG FAE CONECT FAF 1 CAW CONECT FAG 1 CAW CONECT FAE 1 CAW CONECT CAK 3 CAR CAI H10 CONECT CAI 3 CAQ CAK H11 CONECT H1 1 OAD CONECT H2 1 NAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAH CONECT H9 1 CAJ CONECT H10 1 CAK CONECT H11 1 CAI CONECT H12 1 NAN END HET ZRO 34 HETNAM ZRO 2,6-dioxo-5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3, HETNAM 2 ZRO 6-tetrahydropyrimidine-4-carboxylic acid FORMUL ZRO C14 H11 F3 N2 O4 RESIDUE ZS0 28 CONECT C1 3 C2 N5 C9 CONECT C2 3 C1 N3 N8 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 H4 CONECT N5 3 C1 C4 H5 CONECT N6 3 C7 C9 H6 CONECT C7 3 N6 N8 S11 CONECT N8 3 C2 C7 C12 CONECT C9 3 C1 N6 O10 CONECT O10 1 C9 CONECT S11 1 C7 CONECT C12 4 N8 C13 H121 H122 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 F19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT F19 1 C16 CONECT H5 1 N5 CONECT H4 1 C4 CONECT H6 1 N6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H15 1 C15 CONECT H17 1 C17 END HET ZS0 28 HETNAM ZS0 3-(4-FLUOROBENZYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN HETNAM 2 ZS0 -6-ONE FORMUL ZS0 C12 H9 F1 N4 O1 S1 RESIDUE ZS4 51 CONECT CAQ 4 CAR NAV HAQ1 HAQ2 CONECT CAR 4 CAQ OAW HAR1 HAR2 CONECT OAW 2 CAR CBB CONECT CBB 4 OAW CBA HBB1 HBB2 CONECT CBA 4 CBB NAV HBA1 HBA2 CONECT NAV 3 CAQ CBA CAU CONECT CAU 3 NAV NAP NAT CONECT NAP 2 CAU CAO CONECT NAT 2 CAU CAS CONECT CAS 3 NAT NAY NAN CONECT NAY 3 CAS CAZ CAX CONECT CAZ 4 NAY CAI HAZ1 HAZ2 CONECT CAI 4 CAZ OBD HAI1 HAI2 CONECT OBD 2 CAI CBC CONECT CBC 4 OBD CAX HBC1 HBC2 CONECT CAX 4 NAY CBC HAX1 HAX2 CONECT NAN 2 CAS CAO CONECT CAO 3 NAP NAN NAJ CONECT NAJ 3 CAO CAK CAD CONECT CAK 3 NAJ CAL CAF CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAH HAM CONECT CAH 3 CAM CAG HAH CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAK CAG NAE CONECT NAE 2 CAF CAD CONECT CAD 3 NAJ NAE CAC CONECT CAC 4 CAD FA FB HAC CONECT FA 1 CAC CONECT FB 1 CAC CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAX1 1 CAX CONECT HAX2 1 CAX CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAC 1 CAC END HET ZS4 51 HETNAM ZS4 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazi HETNAM 2 ZS4 n-2-yl)-1H-benzimidazole FORMUL ZS4 C19 H21 F2 N7 O2 RESIDUE ZSC 29 CONECT CAG 4 NCS HAG HAGA HAGB CONECT CAH 4 SCU HAH HAHA HAHB CONECT OAJ 1 CBX CONECT OAK 1 CBY CONECT OAP 1 SCU CONECT OAQ 1 SCU CONECT CBH 3 CCF CCG HBH CONECT CBI 3 CCF CCI HBI CONECT CBJ 3 CCG CCI HBJ CONECT O2 2 CBX HNBS CONECT O1 2 CBY H2 CONECT CBX 3 OAJ O2 CCF CONECT CBY 3 OAK O1 CCG CONECT CCF 3 CBH CBI CBX CONECT CCG 3 CBH CBJ CBY CONECT CCI 3 CBI CBJ NCS CONECT NCS 3 CAG CCI SCU CONECT SCU 4 CAH OAP OAQ NCS CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAHB 1 CAH CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HNBS 1 O2 CONECT H2 1 O1 END HET ZSC 29 HETNAM ZSC 5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylic HETNAM 2 ZSC acid FORMUL ZSC C10 H11 N1 O6 S1 RESIDUE ZSN 16 CONECT N 3 NA H2 H CONECT C 3 O NA OXT CONECT O 1 C CONECT CB 4 CG NA HB1C HB2C CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT NA 3 N C CB CONECT ND2 3 CG HD21 HD22 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N CONECT H 1 N CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 END HET ZSN 16 HETSYN ZSN Aza-asparagine HETNAM ZSN 1-(2-amino-2-oxoethyl)hydrazinecarboxylic acid FORMUL ZSN C3 H7 N3 O3 RESIDUE ZSP 28 CONECT O17 1 C16 CONECT C16 3 O17 C08 N15 CONECT C08 3 C16 N07 C09 CONECT N07 2 C08 C06 CONECT C06 3 N07 C04 C11 CONECT C04 3 C06 C02 O05 CONECT C02 3 C04 O03 C01 CONECT O03 2 C02 H1 CONECT C01 4 C02 H2 H3 H4 CONECT O05 2 C04 H5 CONECT C11 4 C06 N10 H6 H10 CONECT N10 3 C11 C09 H11 CONECT C09 3 C08 N10 N12 CONECT N12 2 C09 C13 CONECT C13 3 N12 N14 N15 CONECT N14 3 C13 H7 H8 CONECT N15 3 C16 C13 H9 CONECT H1 1 O03 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C01 CONECT H5 1 O05 CONECT H6 1 C11 CONECT H7 1 N14 CONECT H8 1 N14 CONECT H9 1 N15 CONECT H10 1 C11 CONECT H11 1 N10 END HET ZSP 28 HETSYN ZSP Sepiapterin (enol-form) HETNAM ZSP 2-amino-6-[(1Z)-1,2-dihydroxyprop-1-en-1-yl]-7,8-dihydr HETNAM 2 ZSP opteridin-4(3H)-one FORMUL ZSP C9 H11 N5 O3 RESIDUE ZST 41 CONECT C1 3 O1 C2 N1 CONECT O1 1 C1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 N2 C17 CONECT C5 3 C2 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N1 3 C1 N2 C9 CONECT N2 2 C4 N1 CONECT C9 4 N1 C10 H91 H92 CONECT C10 3 C9 N3 S1 CONECT C11 3 C12 C13 S1 CONECT C12 3 C11 C16 N3 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C19 CONECT C16 3 C12 C15 H16 CONECT N3 2 C10 C12 CONECT S1 2 C10 C11 CONECT C17 4 C4 C18 H171 H172 CONECT C18 3 C17 O2 O3 CONECT O2 1 C18 CONECT O3 2 C18 HO3 CONECT C19 4 C15 F1 F2 F3 CONECT F1 1 C19 CONECT F2 1 C19 CONECT F3 1 C19 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 END HET ZST 41 HETNAM ZST 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLY HETNAM 2 ZST L)METHYL)-1-PHTHALAZINE ACETIC ACID FORMUL ZST C19 H12 F3 N3 O3 S1 RESIDUE ZSV 77 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C11 H3 CONECT C4 3 C2 C14 H4 CONECT C5 3 C8 C15 H5 CONECT C6 3 C9 C13 H6 CONECT C7 3 C10 C13 H7 CONECT C8 3 C5 C16 H8 CONECT C9 3 C6 C18 H9 CONECT C10 3 C7 C18 H10 CONECT C11 3 C3 C14 C21 CONECT C12 3 C15 C17 C22 CONECT C13 3 C6 C7 C27 CONECT C14 3 C4 C11 C28 CONECT C15 3 C5 C12 C29 CONECT C16 3 C8 C17 O41 CONECT C17 3 C12 C16 O40 CONECT C18 3 C9 C10 O42 CONECT C19 3 C20 H191 H192 CONECT C20 3 C19 C30 H20 CONECT C21 3 C11 N33 O37 CONECT C22 3 C12 O35 O38 CONECT C23 3 C31 O36 O39 CONECT C24 4 C25 O40 H241 H242 CONECT C25 4 C24 C32 O41 H25 CONECT C26 4 O42 H261 H262 H263 CONECT C27 4 C13 N33 H271 H272 CONECT C28 4 C14 N34 H281 H282 CONECT C29 4 C15 N34 H291 H292 CONECT C30 4 C20 N34 H301 H302 CONECT C31 4 C23 C32 H311 H312 CONECT C32 4 C25 C31 H321 H322 CONECT N33 3 C21 C27 H33 CONECT N34 4 C28 C29 C30 H34 CONECT O35 2 C22 H35 CONECT O36 2 C23 H36 CONECT O37 1 C21 CONECT O38 1 C22 CONECT O39 1 C23 CONECT O40 2 C17 C24 CONECT O41 2 C16 C25 CONECT O42 2 C18 C26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H33 1 N33 CONECT H35 1 O35 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H36 1 O36 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H34 1 N34 END HET ZSV 77 HETNAM ZSV (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4- HETNAM 2 ZSV benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcar HETNAM 3 ZSV bamoyl]phenyl]methyl]-prop-2-enyl-azanium FORMUL ZSV C32 H35 N2 O8 1+ RESIDUE ZSW 72 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C11 H6 CONECT C7 3 C3 C9 C15 CONECT C8 3 C10 C12 C16 CONECT C9 3 C4 C7 C26 CONECT C10 3 C5 C8 C27 CONECT C11 3 C6 C12 O40 CONECT C12 3 C8 C11 O39 CONECT C13 3 C14 H131 H132 CONECT C14 3 C13 C28 H14 CONECT C15 3 C7 N32 O36 CONECT C16 3 C8 O37 O34 CONECT C17 3 C29 O35 O38 CONECT C19 4 C18 H191 H192 H193 CONECT C18 4 C19 C20 H181 H182 CONECT C20 4 C18 C22 N32 H20 CONECT C22 4 C20 H221 H222 H223 CONECT C23 4 C25 O39 H231 H232 CONECT C25 4 C23 C31 O40 H25 CONECT C26 4 C9 N33 H261 H262 CONECT C27 4 C10 N33 H271 H272 CONECT C28 4 C14 N33 H281 H282 CONECT C29 4 C17 C31 H291 H292 CONECT C31 4 C25 C29 H311 H312 CONECT N32 3 C15 C20 H32 CONECT N33 4 C26 C27 C28 H33 CONECT O37 2 C16 H37 CONECT O35 1 C17 CONECT O36 1 C15 CONECT O34 1 C16 CONECT O38 2 C17 H38 CONECT O39 2 C12 C23 CONECT O40 2 C11 C25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H32 1 N32 CONECT H37 1 O37 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H38 1 O38 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 N33 END HET ZSW 72 HETNAM ZSW (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S) HETNAM 2 ZSW -5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodiox HETNAM 3 ZSW in-6-yl]methyl]-prop-2-enyl-azanium FORMUL ZSW C28 H35 N2 O7 1+ RESIDUE ZT0 61 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C11 H3 CONECT C4 3 C2 C14 H4 CONECT C5 3 C8 C15 H5 CONECT C6 3 C9 C13 H6 CONECT C7 3 C10 C13 H7 CONECT C8 3 C5 C16 H8 CONECT C9 3 C6 C18 H9 CONECT C10 3 C7 C18 H10 CONECT C11 3 C3 C14 C19 CONECT C12 3 C15 C17 C20 CONECT C13 3 C6 C7 C24 CONECT C14 3 C4 C11 C25 CONECT C15 3 C5 C12 C26 CONECT C16 3 C8 C17 O32 CONECT C17 3 C12 C16 O33 CONECT C18 3 C9 C10 O34 CONECT C19 3 C11 N27 O30 CONECT C20 3 C12 O29 O31 CONECT C21 4 O32 O33 H211 H212 CONECT C22 4 N28 H221 H222 H223 CONECT C23 4 O34 H231 H232 H233 CONECT C24 4 C13 N27 H241 H242 CONECT C25 4 C14 N28 H251 H252 CONECT C26 4 C15 N28 H261 H262 CONECT N27 3 C19 C24 H27 CONECT N28 4 C22 C25 C26 H28 CONECT O29 2 C20 H29 CONECT O30 1 C19 CONECT O31 1 C20 CONECT O32 2 C16 C21 CONECT O33 2 C17 C21 CONECT O34 2 C18 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 N27 CONECT H29 1 O29 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H28 1 N28 END HET ZT0 61 HETNAM ZT0 (4-CARBOXY-1,3-BENZODIOXOL-5-YL)-N-{2-[(4-METHOXYBENZYL HETNAM 2 ZT0 )CARBAMOYL]BENZYL}-N-METHYLMETHANAMINIUM FORMUL ZT0 C26 H27 N2 O6 1+ RESIDUE ZT2 35 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C6 C8 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C4 C11 H6 CONECT C7 3 C3 C10 C13 CONECT C8 3 C4 C9 C15 CONECT C9 3 C8 C12 C16 CONECT C10 3 C5 C7 C17 CONECT C11 3 C6 C12 O22 CONECT C12 3 C9 C11 O23 CONECT C13 3 C7 C14 C15 CONECT C14 3 C13 C17 O20 CONECT C15 3 C8 C13 H15 CONECT C16 3 C9 O19 O21 CONECT C17 4 C10 C14 H171 H172 CONECT C18 4 O22 O23 H181 H182 CONECT O19 2 C16 H19 CONECT O20 1 C14 CONECT O21 1 C16 CONECT O22 2 C11 C18 CONECT O23 2 C12 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 O19 CONECT H181 1 C18 CONECT H182 1 C18 END HET ZT2 35 HETNAM ZT2 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1, HETNAM 2 ZT2 3-BENZODIOXOLE-4-CARBOXYLIC ACID FORMUL ZT2 C18 H12 O5 RESIDUE ZT4 37 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C6 C8 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C4 C11 H6 CONECT C7 3 C3 C10 C13 CONECT C8 3 C4 C9 C14 CONECT C9 3 C8 C12 C15 CONECT C10 3 C5 C7 C16 CONECT C11 3 C6 C12 O21 CONECT C12 3 C9 C11 O22 CONECT C13 3 C7 C14 C18 CONECT C14 3 C8 C13 H14 CONECT C15 3 C9 O19 O20 CONECT C16 4 C10 C18 H161 H162 CONECT C17 4 O21 O22 H171 H172 CONECT C18 4 C13 C16 O23 H18 CONECT O19 1 C15 CONECT O20 2 C15 H20 CONECT O21 2 C11 C17 CONECT O22 2 C12 C17 CONECT O23 2 C18 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H20 1 O20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H23 1 O23 CONECT H18 1 C18 END HET ZT4 37 HETNAM ZT4 5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]M HETNAM 2 ZT4 ETHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID FORMUL ZT4 C18 H14 O5 RESIDUE ZTD 52 CONECT CAA 4 CAW HAA1 HAA2 HAA3 CONECT CAW 3 CAA CAK NAQ CONECT CAK 3 CAW CAZ HAK CONECT NAQ 2 CAW OAT CONECT OAT 2 NAQ CAZ CONECT CAZ 3 CAK OAT CAM CONECT CAM 4 CAZ CAU HAM1 HAM2 CONECT CAU 3 CAM OAB N CONECT OAB 1 CAU CONECT N 3 CAU CD2 CA CONECT CD2 4 N CG HD21 HD22 CONECT CG 4 CD2 OD1 CB HG CONECT OD1 2 CG HD1 CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 N CB C HA CONECT C 3 CA O NAR CONECT O 1 C CONECT NAR 3 C CAL HAR CONECT CAL 4 NAR CAX HAL1 HAL2 CONECT CAX 3 CAL CAE CAF CONECT CAE 3 CAX CAG HAE CONECT CAG 3 CAE CAY HAG CONECT CAF 3 CAX CAH HAF CONECT CAH 3 CAF CAY HAH CONECT CAY 3 CAG CAH CBA CONECT CBA 3 CAY OAD OAS CONECT CAI 4 OAS HAI1 HAI2 HAI3 CONECT OAD 1 CBA CONECT OAS 2 CBA CAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HA 1 CA CONECT HG 1 CG CONECT HD1 1 OD1 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAR 1 NAR CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAI3 1 CAI END HET ZTD 52 HETNAM ZTD METHYL 4-[({(4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)AC HETNAM 2 ZTD ETYL]-L-PROLYL}AMINO)METHYL]BENZOATE FORMUL ZTD C20 H23 N3 O6 RESIDUE ZTH 31 CONECT O4 1 C4 CONECT C4 3 O4 N3 C5 CONECT N3 3 C4 C2 H3 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C6 3 C5 N1 H6 CONECT N1 3 C2 C6 C1G CONECT C1G 4 N1 C2G H1G1 H1G2 CONECT C2G 4 C1G O2G C3G H2G CONECT O2G 2 C2G H2 CONECT C3G 4 C2G O3G H3G1 H3G2 CONECT O3G 2 C3G P CONECT P 4 O3G O1P O2P OXT CONECT O1P 2 P H1P CONECT O2P 1 P CONECT H3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H6 1 C6 CONECT H1G1 1 C1G CONECT H1G2 1 C1G CONECT H2G 1 C2G CONECT H3G1 1 C3G CONECT H3G2 1 C3G CONECT H1P 1 O1P CONECT OXT 2 P HXT CONECT HXT 1 OXT CONECT H2 1 O2G END HET ZTH 31 HETNAM ZTH (S)-1'-(2',3'-DIHYDROXYPROPYL)-THYMINE FORMUL ZTH C8 H13 N2 O7 P1 RESIDUE ZTP 117 CONECT C1 4 C2 H1 H1A H1B CONECT O1 2 P1 C40 CONECT P1 4 O1 O2 O3 O4 CONECT C2 3 C1 C3 C4 CONECT O2 1 P1 CONECT P2 4 O4 O5 O6 O7 CONECT C3 4 C2 H3 H3A H3B CONECT O3 2 P1 HO3 CONECT C4 3 C2 C5 H4 CONECT O4 2 P1 P2 CONECT C5 4 C4 C6 H5 H5A CONECT O5 2 P2 HO5 CONECT C6 4 C5 C7 H6 H6A CONECT O6 2 P2 HO6 CONECT C7 3 C6 C8 C9 CONECT O7 1 P2 CONECT C8 4 C7 H8 H8A H8B CONECT C9 3 C7 C10 H9 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H13 H13A H13B CONECT C14 3 C12 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H18 H18A H18B CONECT C19 3 C17 C20 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H23 H23A H23B CONECT C24 3 C22 C25 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 3 C26 C28 C29 CONECT C28 4 C27 H28 H28A H28B CONECT C29 3 C27 C30 H29 CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 3 C31 C33 C34 CONECT C33 4 C32 H33 H33A H33B CONECT C34 3 C32 C35 H34 CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 3 C36 C38 C39 CONECT C38 4 C37 H38 H38A H38B CONECT C39 3 C37 C40 H39 CONECT C40 4 O1 C39 H40 H40A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 END HET ZTP 117 HETNAM ZTP (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octam HETNAM 2 ZTP ethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trih HETNAM 3 ZTP ydrogen diphosphate FORMUL ZTP C40 H68 O7 P2 RESIDUE ZTW 27 CONECT C1 3 C2 C14 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 S6 C14 CONECT S6 2 C5 C7 CONECT C7 3 S6 C8 C15 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 O11 C12 CONECT O11 2 C11 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C1 C5 C15 CONECT C15 3 C7 C14 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 END HET ZTW 27 HETNAM ZTW RALOXIFENE CORE FORMUL ZTW C14 H10 O2 S1 RESIDUE ZTX 58 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAN CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAE CONECT C5 3 C4 C6 NBG CONECT C6 3 N1 C5 H6 CONECT OAA 1 CAB CONECT CAB 3 OAA CAC NBG CONECT CAC 3 CAB CAD CAK CONECT CAD 3 CAC NAE CAL CONECT NAE 3 C4 CAD CAF CONECT CAF 4 NAE HAF HAFA HAFB CONECT CAH 3 CAI CAL HAH CONECT CAI 3 CAH CAK HAI CONECT CAK 3 CAC CAI HAK CONECT CAL 3 CAD CAH HAL CONECT NAN 3 C2 CAO HNAN CONECT CAO 3 NAN CAP CBA CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ NAS CAZ CONECT NAS 3 CAR CAT CAY CONECT CAT 4 NAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU OAW CAX HAV CONECT OAW 2 CAV HOAW CONECT CAX 4 CAV CAY HAX HAXA CONECT CAY 4 NAS CAX HAY HAYA CONECT CAZ 3 CAR CBA HAZ CONECT CBA 3 CAO CAZ HBA CONECT NBG 3 C5 CAB CBH CONECT CBH 4 NBG HBH HBHA HBHB CONECT H6 1 C6 CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAN 1 NAN CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HOAW 1 OAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBHB 1 CBH END HET ZTX 58 HETNAM ZTX 2-((4-(4-HYDROXYPIPERIDIN-1-YL)PHENYL)AMINO)-5,11-DIMET HETNAM 2 ZTX HYL-5H-BENZO[E]PYRIMIDO [5,4-B][1,4]DIAZEPIN-6(11H)-ONE FORMUL ZTX C24 H26 N6 O2 RESIDUE ZU0 29 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA O3 C4 H3 CONECT O3 2 CB C5 CONECT C4 4 CB H4 H5 H6 CONECT OXT 2 C HXT CONECT C5 4 O3 C6 C7 C8 CONECT C6 4 C5 H7 H8 H9 CONECT C7 4 C5 H10 H11 H12 CONECT C8 4 C5 H13 H14 H15 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H3 1 CB CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C4 CONECT HXT 1 OXT CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C8 END HET ZU0 29 HETNAM ZU0 O-tert-butyl-L-threonine FORMUL ZU0 C8 H17 N1 O3 RESIDUE ZU3 93 CONECT C17 3 O19 O15 N21 CONECT O19 1 C17 CONECT O15 2 C17 C13 CONECT C13 4 O15 C4 H13 H13A CONECT C4 3 C13 C6 C2 CONECT C6 3 C4 C8 H6 CONECT C8 3 C6 C10 H8 CONECT C10 3 C8 C1 H10 CONECT C1 3 C10 C2 H1 CONECT C2 3 C4 C1 H2 CONECT N21 3 C17 C23 HN21 CONECT C23 4 N21 C25 C31 H23 CONECT C25 4 C23 N27 H25 H25A CONECT N27 3 C25 C29 HN27 CONECT C29 3 N27 O43 C45 CONECT C31 3 C23 O35 N33 CONECT O35 1 C31 CONECT O43 1 C29 CONECT C45 4 C29 C76 C78 C80 CONECT C76 4 C45 H76 H76A H76B CONECT C78 4 C45 H78 H78A H78B CONECT C80 4 C45 H80 H80A H80B CONECT N33 3 C31 C37 HN33 CONECT C37 4 N33 C39 C41 H37 CONECT C39 3 C37 O47 N49 CONECT O47 1 C39 CONECT C41 4 C37 C51 H41 H41A CONECT C51 4 C41 C53 C55 H51 CONECT C53 4 C51 H53 H53A H53B CONECT C55 4 C51 H55 H55A H55B CONECT N49 3 C39 C57 HN49 CONECT C57 4 N49 C59 C63 H57 CONECT C59 4 C57 C61 H59 H59A CONECT C61 4 C59 C65 C73 H61 CONECT C63 4 C57 C82 H63 H63A CONECT C65 3 C61 O66 N69 CONECT O66 1 C65 CONECT N69 3 C65 C71 HN69 CONECT C71 4 N69 C73 H71 H71A CONECT C73 4 C61 C71 H73 H73A CONECT C82 4 C63 C84 H82 H82A CONECT C84 3 C82 C86 O88 CONECT C86 4 C84 H86 H86A H86B CONECT O88 1 C84 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN21 1 N21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN27 1 N27 CONECT H76 1 C76 CONECT H76A 1 C76 CONECT H76B 1 C76 CONECT H78 1 C78 CONECT H78A 1 C78 CONECT H78B 1 C78 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H80B 1 C80 CONECT HN33 1 N33 CONECT H37 1 C37 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H55B 1 C55 CONECT HN49 1 N49 CONECT H57 1 C57 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H61 1 C61 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT HN69 1 N69 CONECT H71 1 C71 CONECT H71A 1 C71 CONECT H73 1 C73 CONECT H73A 1 C73 CONECT H82 1 C82 CONECT H82A 1 C82 CONECT H86 1 C86 CONECT H86A 1 C86 CONECT H86B 1 C86 END HET ZU3 93 HETSYN ZU3 TG-0204998 HETNAM ZU3 N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino HETNAM 2 ZU3 ]-L-alanyl-N-[(1R)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl] HETNAM 3 ZU3 methyl}pentyl]-L-leucinamide FORMUL ZU3 C32 H49 N5 O7 RESIDUE ZU4 43 CONECT O17 1 C6 CONECT C6 3 O17 C1 NAD CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C16 C3 CONECT C16 4 C2 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 NAD H4 CONECT C8 3 C9 C13 CL CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 C14 CONECT NAD 3 C6 C4 C14 CONECT C14 4 C13 NAD H141 H142 CONECT CL 1 C8 CONECT H1 1 C1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H3 1 C3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 END HET ZU4 43 HETNAM ZU4 1-(2-CHLOROBENZYL)-4-HEXYLPYRIDIN-2(1H)-ONE FORMUL ZU4 C18 H22 Cl1 N1 O1 RESIDUE ZU5 97 CONECT C72 3 O74 O76 N70 CONECT O74 1 C72 CONECT O76 2 C72 C78 CONECT C78 4 O76 C80 H78 H78A CONECT C80 3 C78 C82 C86 CONECT C82 3 C80 C83 H82 CONECT C83 3 C82 C84 H83 CONECT C84 3 C83 C85 H84 CONECT C85 3 C84 C86 H85 CONECT C86 3 C80 C85 H86 CONECT N70 3 C72 C54 HN70 CONECT C54 4 N70 C50 C56 H54 CONECT C50 3 C54 O52 N48 CONECT O52 1 C50 CONECT C56 4 C54 O60 C58 H56 CONECT O60 2 C56 C62 CONECT C58 4 C56 H58 H58A H58B CONECT C62 4 O60 C64 C66 C68 CONECT C64 4 C62 H64 H64A H64B CONECT C66 4 C62 H66 H66A H66B CONECT C68 4 C62 H68 H68A H68B CONECT N48 3 C50 C38 HN48 CONECT C38 4 N48 C34 C40 H38 CONECT C34 3 C38 O36 N32 CONECT O36 1 C34 CONECT C40 4 C38 C42 H40 H40A CONECT C42 4 C40 C44 C46 H42 CONECT C44 4 C42 H44 H44A H44B CONECT C46 4 C42 H46 H46A H46B CONECT C1 4 C2 C4 C7 H1 CONECT C2 4 C1 C4 H2 H2A CONECT C4 4 C1 C2 H4 H4A CONECT C7 3 C1 C9 O30 CONECT C9 4 C7 C11 H9 H9A CONECT C11 4 C9 C13 H11 H11A CONECT C13 4 C11 C15 N32 H13 CONECT C15 4 C13 C17 H15 H15A CONECT C17 4 C15 C19 C25 H17 CONECT C19 4 C17 C21 H19 H19A CONECT C21 4 C19 N23 H21 H21A CONECT N23 3 C21 C25 HN23 CONECT C25 3 C17 N23 O28 CONECT O28 1 C25 CONECT O30 1 C7 CONECT N32 3 C34 C13 HN32 CONECT H78 1 C78 CONECT H78A 1 C78 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H84 1 C84 CONECT H85 1 C85 CONECT H86 1 C86 CONECT HN70 1 N70 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H58B 1 C58 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H64B 1 C64 CONECT H66 1 C66 CONECT H66A 1 C66 CONECT H66B 1 C66 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H68B 1 C68 CONECT HN48 1 N48 CONECT H38 1 C38 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN23 1 N23 CONECT HN32 1 N32 CONECT H9A 1 C9 CONECT H11A 1 C11 END HET ZU5 97 HETSYN ZU5 TG-0205486 HETNAM ZU5 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-[(1R) HETNAM 2 ZU5 -4-cyclopropyl-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]meth HETNAM 3 ZU5 yl}butyl]-L-leucinamide FORMUL ZU5 C34 H52 N4 O7 RESIDUE ZUK 27 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 CE CG HD HDA CONECT CE 3 CD NZ1 NZ2 CONECT CG 4 CB CD HG HGA CONECT CT 3 CH1 CH2 HT CONECT CH1 3 CT NZ1 HH1 CONECT CH2 3 CT NZ2 HH2 CONECT OXT 2 C HXT CONECT NZ1 2 CE CH1 CONECT NZ2 2 CE CH2 CONECT HN 1 N CONECT HA 1 CA CONECT HT 1 CT CONECT HB 1 CB CONECT HD 1 CD CONECT HG 1 CG CONECT HBA 1 CB CONECT HDA 1 CD CONECT HGA 1 CG CONECT HH1 1 CH1 CONECT HH2 1 CH2 CONECT HNA 1 N CONECT HXT 1 OXT END HET ZUK 27 HETNAM ZUK 5-pyrimidin-2-yl-D-norvaline FORMUL ZUK C9 H13 N3 O2 RESIDUE ZUN 50 CONECT CAA 4 CAW HAA1 HAA2 HAA3 CONECT CAW 3 CAA CAK NAQ CONECT CAK 3 CAW CAZ HAK CONECT NAQ 2 CAW OAT CONECT OAT 2 NAQ CAZ CONECT CAZ 3 CAK OAT CAM CONECT CAM 4 CAZ CAU HAM1 HAM2 CONECT CAU 3 CAM OAB N CONECT OAB 1 CAU CONECT N 3 CAU CD2 CA CONECT CD2 4 N CG HD21 HD22 CONECT CG 4 CD2 OD1 CB HG CONECT OD1 2 CG HD1 CONECT CB 4 CG CA HB1C HB2C CONECT CA 4 N CB C HA CONECT C 3 CA O NAR CONECT O 1 C CONECT NAR 3 C CAL HAR CONECT CAL 4 NAR CAX HAL1 HAL2 CONECT CAX 3 CAL CAE CAF CONECT CAE 3 CAX CAG HAE CONECT CAG 3 CAE CAY HAG CONECT CAF 3 CAX CAH HAF CONECT CAH 3 CAF CAY HAH CONECT CAY 3 CAG CAH NBB CONECT NBB 3 CAY OAS OAD CONECT OAS 2 NBB HAS CONECT OAD 2 NBB HAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK 1 CAK CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HA 1 CA CONECT HG 1 CG CONECT HD1 1 OD1 CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HAR 1 NAR CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAD 1 OAD CONECT HAS 1 OAS END HET ZUN 50 HETNAM ZUN (4R)-N-[4-(DIHYDROXYAMINO)BENZYL]-4-HYDROXY-1-[(3-METHY HETNAM 2 ZUN LISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE FORMUL ZUN C18 H22 N4 O6 RESIDUE ZVS 52 CONECT FAE 1 CBF CONECT CBF 4 FAE FAF FAG CBA CONECT FAF 1 CBF CONECT FAG 1 CBF CONECT CBA 3 CBF CAK CAZ CONECT CAK 3 CBA CAI HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAZ HAJ CONECT CAZ 3 CBA CAJ CAW CONECT CAW 3 CAZ OAC NAT CONECT OAC 1 CAW CONECT NAT 3 CAW CBD HAT CONECT CBD 4 NAT CAA CBC HBD CONECT CAA 4 CBD HAA1 HAA2 HAA3 CONECT CBC 3 CBD NBE NAS CONECT NBE 3 CBC CAB CBB CONECT CAB 4 NBE HAB1 HAB2 HAB3 CONECT NAS 2 CBC NAR CONECT NAR 2 NAS CBB CONECT CBB 3 NBE NAR SAV CONECT SAV 2 CBB CAQ CONECT CAQ 4 SAV CAP HAQ1 HAQ2 CONECT CAP 4 CAQ OAU HAP1 HAP2 CONECT OAU 2 CAP CAY CONECT CAY 3 OAU CAN CAO CONECT CAN 3 CAY CAL HAN CONECT CAO 3 CAY CAM HAO CONECT CAM 3 CAO CAX HAM CONECT CAX 3 CAM FAD CAL CONECT FAD 1 CAX CONECT CAL 3 CAN CAX HAL CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAT 1 NAT CONECT HBD 1 CBD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAL 1 CAL CONECT HAM 1 CAM END HET ZVS 52 HETNAM ZVS N-[1-(5-{[2-(4-FLUOROPHENOXY)ETHYL]SULFANYL}-4-METHYL-4 HETNAM 2 ZVS H-1,2,4-TRIAZOL-3-YL)ETHYL]-2-(TRIFLUOROMETHYL)BENZAMID HETNAM 3 ZVS E FORMUL ZVS C21 H20 F4 N4 O2 S1 RESIDUE ZVT 49 CONECT CL 1 CAX CONECT CAX 3 CL CAH CAY CONECT CAH 3 CAX CAF HAH CONECT CAF 3 CAH CAG HAF CONECT CAG 3 CAF CAI HAG CONECT CAI 3 CAG CAY HAI CONECT CAY 3 CAX CAI CAU CONECT CAU 3 CAY OAC NAR CONECT OAC 1 CAU CONECT NAR 3 CAU CBB HAR CONECT CBB 4 NAR CAA CBA HBB CONECT CAA 4 CBB HAA1 HAA2 HAA3 CONECT CBA 3 CBB NBC NAQ CONECT NBC 3 CBA CAB CAZ CONECT CAB 4 NBC HAB1 HAB2 HAB3 CONECT NAQ 2 CBA NAP CONECT NAP 2 NAQ CAZ CONECT CAZ 3 NBC NAP SAT CONECT SAT 2 CAZ CAO CONECT CAO 4 SAT CAN HAO1 HAO2 CONECT CAN 4 CAO OAS HAN1 HAN2 CONECT OAS 2 CAN CAW CONECT CAW 3 OAS CAL CAM CONECT CAL 3 CAW CAJ HAL CONECT CAM 3 CAW CAK HAM CONECT CAK 3 CAM CAV HAK CONECT CAV 3 CAK FAD CAJ CONECT FAD 1 CAV CONECT CAJ 3 CAL CAV HAJ CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAR 1 NAR CONECT HBB 1 CBB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAK 1 CAK END HET ZVT 49 HETNAM ZVT 2-chloro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4 HETNAM 2 ZVT -methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide FORMUL ZVT C20 H20 Cl1 F1 N4 O2 S1 RESIDUE ZVU 48 CONECT FAE 1 CBD CONECT CBD 4 FAE FAF FAG CAY CONECT FAF 1 CBD CONECT FAG 1 CBD CONECT CAY 3 CBD CAK CAX CONECT CAK 3 CAY CAI HAK CONECT CAI 3 CAK CAH HAI CONECT CAH 3 CAI CAJ HAH CONECT CAJ 3 CAH CAX HAJ CONECT CAX 3 CAY CAJ CAU CONECT CAU 3 CAX OAC NAS CONECT OAC 1 CAU CONECT NAS 3 CAU CBB HAS CONECT CBB 4 NAS CAA CBA HBB CONECT CAA 4 CBB HAA1 HAA2 HAA3 CONECT CBA 3 CBB NBC NAR CONECT NBC 3 CBA CAB CAZ CONECT CAB 4 NBC HAB1 HAB2 HAB3 CONECT NAR 2 CBA NAQ CONECT NAQ 2 NAR CAZ CONECT CAZ 3 NBC NAQ SAT CONECT SAT 2 CAZ CAP CONECT CAP 4 SAT CAW HAP1 HAP2 CONECT CAW 3 CAP CAN CAO CONECT CAN 3 CAW CAL HAN CONECT CAO 3 CAW CAM HAO CONECT CAM 3 CAO CAV HAM CONECT CAV 3 CAM FAD CAL CONECT FAD 1 CAV CONECT CAL 3 CAN CAV HAL CONECT HAK 1 CAK CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAS 1 NAS CONECT HBB 1 CBB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAL 1 CAL CONECT HAM 1 CAM END HET ZVU 48 HETNAM ZVU N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H- HETNAM 2 ZVU 1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide FORMUL ZVU C20 H18 F4 N4 O1 S1 RESIDUE ZVV 55 CONECT FAE 1 CBF CONECT CBF 4 FAE FAF FAG CBA CONECT FAF 1 CBF CONECT FAG 1 CBF CONECT CBA 3 CBF CAO CAZ CONECT CAO 3 CBA CAK HAO CONECT CAK 3 CAO CAJ HAK CONECT CAJ 3 CAK CAN HAJ CONECT CAN 3 CAJ CAZ HAN CONECT CAZ 3 CBA CAN CAW CONECT CAW 3 CAZ OAD NAT CONECT OAD 1 CAW CONECT NAT 3 CAW CBD HAT CONECT CBD 4 NAT CAB CBC HBD CONECT CAB 4 CBD HAB1 HAB2 HAB3 CONECT CBC 3 CBD NBE NAS CONECT NBE 3 CBC CAC CBB CONECT CAC 4 NBE HAC1 HAC2 HAC3 CONECT NAS 2 CBC NAR CONECT NAR 2 NAS CBB CONECT CBB 3 NBE NAR SAV CONECT SAV 2 CBB CAQ CONECT CAQ 4 SAV CAP HAQ1 HAQ2 CONECT CAP 4 CAQ OAU HAP1 HAP2 CONECT OAU 2 CAP CAY CONECT CAY 3 OAU CAX CAM CONECT CAX 3 CAY CAA CAL CONECT CAA 4 CAX HAA1 HAA2 HAA3 CONECT CAM 3 CAY CAI HAM CONECT CAI 3 CAM CAH HAI CONECT CAH 3 CAI CAL HAH CONECT CAL 3 CAX CAH HAL CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAT 1 NAT CONECT HBD 1 CBD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAM 1 CAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAH 1 CAH END HET ZVV 55 HETNAM ZVV N-[1-(4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4 HETNAM 2 ZVV H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamid HETNAM 3 ZVV e FORMUL ZVV C22 H23 F3 N4 O2 S1 RESIDUE ZVW 62 CONECT F7 1 C2 CONECT C2 3 F7 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 O8 CONECT O8 2 C5 C9 CONECT C9 4 O8 C10 H91C H92C CONECT C10 4 C9 S11 H101 H102 CONECT S11 2 C10 C12 CONECT C12 3 S11 N13 N16 CONECT N13 2 C12 N14 CONECT N14 2 N13 C15 CONECT N16 3 C12 C17 C15 CONECT C17 4 N16 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 F24 C22 CONECT F24 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C15 3 N14 N16 C25 CONECT C25 4 C15 C26 N27 H25 CONECT C26 4 C25 H261 H262 H263 CONECT N27 3 C25 C28 H27 CONECT C28 3 N27 O29 C30 CONECT O29 1 C28 CONECT C30 3 C28 C35 C31 CONECT C35 3 C30 C36 C34 CONECT C36 4 C35 F38 F37 F39 CONECT F38 1 C36 CONECT F37 1 C36 CONECT F39 1 C36 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C35 C33 H34 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H27 1 N27 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H32 1 C32 CONECT H33 1 C33 END HET ZVW 62 HETNAM ZVW N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-[(4-fluo HETNAM 2 ZVW rophenyl)methyl]-4H-1,2,4-triazol-3-yl)ethyl]-2-(triflu HETNAM 3 ZVW oromethyl)benzamide FORMUL ZVW C27 H23 F5 N4 O2 S1 RESIDUE ZVX 49 CONECT F9 1 C6 CONECT C6 3 F9 C7 C5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C3 H8 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C8 C4 O2 CONECT O2 2 C3 C1 CONECT C1 4 O2 C10 H11C H12C CONECT C10 4 C1 S11 H101 H102 CONECT S11 2 C10 C12 CONECT C12 3 S11 N13 N16 CONECT N13 2 C12 N14 CONECT N14 2 N13 C15 CONECT N16 3 C12 C17 C15 CONECT C17 4 N16 H171 H172 H173 CONECT C15 3 N14 N16 C18 CONECT C18 4 C15 C19 N20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT N20 3 C18 C21 H20 CONECT C21 3 N20 O28 C22 CONECT O28 1 C21 CONECT C22 3 C21 C27 C23 CONECT C27 3 C22 F30 C26 CONECT F30 1 C27 CONECT C23 3 C22 F29 C24 CONECT F29 1 C23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C27 C25 H26 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H20 1 N20 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H25 1 C25 END HET ZVX 49 HETNAM ZVX 2,6-difluoro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfany HETNAM 2 ZVX l}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide FORMUL ZVX C20 H19 F3 N4 O2 S1 RESIDUE ZVY 56 CONECT NAA 1 CAD CONECT OAB 2 CAX HOAB CONECT OAC 1 CAX CONECT CAD 2 NAA CAY CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAH HAF CONECT CAG 3 CAE NAV HAG CONECT CAH 3 CAF CBC HAH CONECT CAI 3 CAL CAY HAI CONECT CAJ 3 CAM CAY HAJ CONECT CAK 3 CAN CAZ HAK CONECT CAL 3 CAI CBA HAL CONECT CAM 3 CAJ CBA HAM CONECT CAN 3 CAK CBD HAN CONECT CAO 3 CAZ CBB HAO CONECT CAP 4 CAR NBE HAP HAPA CONECT CAQ 4 CAS NBE HAQ HAQA CONECT CAR 4 CAP NBF HAR HARA CONECT CAS 4 CAQ NBF HAS HASA CONECT CAT 4 OAW CAX HAT HATA CONECT CAU 4 CBB NBE HAU HAUA CONECT NAV 2 CAG CBC CONECT OAW 2 CAT CAZ CONECT CAX 3 OAB OAC CAT CONECT CAY 3 CAD CAI CAJ CONECT CAZ 3 CAK CAO OAW CONECT CBA 3 CAL CAM CBD CONECT CBB 3 CAO CAU CBD CONECT CBC 3 CAH NAV NBF CONECT CBD 3 CAN CBA CBB CONECT NBE 3 CAP CAQ CAU CONECT NBF 3 CAR CAS CBC CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU END HET ZVY 56 HETNAM ZVY 2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)m HETNAM 2 ZVY ethyl]phenoxy]acetic acid FORMUL ZVY C25 H24 N4 O3 RESIDUE ZVZ 60 CONECT OAC 1 CAY CONECT CAY 3 OAC NAW CAT CONECT NAW 3 CAY CAA HAW CONECT CAA 4 NAW HAA1 HAA2 HAA3 CONECT CAT 4 CAY OAX HAT1 HAT2 CONECT OAX 2 CAT CBA CONECT CBA 3 OAX CAK CAO CONECT CAK 3 CBA CAN HAK CONECT CAN 3 CAK CBE HAN CONECT CAO 3 CBA CBC HAO CONECT CBC 3 CAO CBE CAU CONECT CBE 3 CAN CBC CBB CONECT CBB 3 CBE CAM CAL CONECT CAM 3 CBB CAJ HAM CONECT CAJ 3 CAM CAZ HAJ CONECT CAZ 3 CAJ CAD CAI CONECT CAD 2 CAZ NAB CONECT NAB 1 CAD CONECT CAI 3 CAZ CAL HAI CONECT CAL 3 CBB CAI HAL CONECT CAU 4 CBC NBF HAU1 HAU2 CONECT NBF 3 CAU CAP CAQ CONECT CAP 4 NBF CAR HAP1 HAP2 CONECT CAR 4 CAP NBG HAR1 HAR2 CONECT NBG 3 CAR CAS CBD CONECT CAS 4 NBG CAQ HAS1 HAS2 CONECT CAQ 4 NBF CAS HAQ1 HAQ2 CONECT CBD 3 NBG NAV CAH CONECT NAV 2 CBD CAG CONECT CAG 3 NAV CAE HAG CONECT CAE 3 CAG CAF HAE CONECT CAF 3 CAE CAH HAF CONECT CAH 3 CBD CAF HAH CONECT HAW 1 NAW CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF END HET ZVZ 60 HETNAM ZVZ 2-[4-(4-CYANOPHENYL)-3-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL HETNAM 2 ZVZ ]METHYL}PHENOXY]-N-METHYLACETAMIDE FORMUL ZVZ C26 H27 N5 O2 RESIDUE ZW3 31 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 N21 CONECT C6 3 C5 N7 H6 CONECT N7 3 C6 C8 C20 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 S12 C16 CONECT S12 2 C11 C13 CONECT C13 3 S12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 3 C11 N15 O17 CONECT O17 1 C16 CONECT C18 3 C9 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 N7 C19 N21 CONECT N21 2 C5 C20 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 N4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H18 1 C18 CONECT H15 1 N15 CONECT H19 1 C19 END HET ZW3 31 HETNAM ZW3 N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]i HETNAM 2 ZW3 midazo[1,2-a]pyridin-2-yl}acetamide FORMUL ZW3 C13 H10 N4 O3 S1 RESIDUE ZWI 53 CONECT O3 1 S1 CONECT S1 4 O3 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 4 S1 C2 H11 H12 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 N1 H31 H32 CONECT N1 4 C3 C14 C15 C4 CONECT C14 4 N1 H141 H142 H143 CONECT C15 4 N1 H152 H151 H153 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 C6 H52 H51 CONECT C6 4 C5 C7 H62 H61 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C10 H82 H81 CONECT C10 4 C8 C9 H101 H102 CONECT C9 4 C10 C11 H91 H92 CONECT C11 4 C9 C12 H112 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H132 H133 H131 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H153 1 C15 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H131 1 C13 END HET ZWI 53 HETNAM ZWI 3-[decyl(dimethyl)ammonio]propane-1-sulfonate FORMUL ZWI C15 H33 N1 O3 S1 RESIDUE ZWZ 28 CONECT OAE 2 CAK HOAE CONECT CAK 4 OAE CAJ CAL HAK CONECT CAJ 4 CAK OAD CAI HAJ CONECT OAD 2 CAJ HOAD CONECT CAI 4 CAJ OAC CAH HAI CONECT OAC 2 CAI HOAC CONECT CAH 4 CAI CAA NAG HAH CONECT CAA 4 CAH HAA HAAA HAAB CONECT NAG 3 CAH CAL HNAG CONECT CAL 4 CAK NAG CAF HAL CONECT CAF 4 CAL NAB HAF HAFA CONECT NAB 3 CAF HNAB HNAA CONECT HOAE 1 OAE CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HOAD 1 OAD CONECT HAI 1 CAI CONECT HOAC 1 OAC CONECT HAH 1 CAH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAG 1 NAG CONECT HAL 1 CAL CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAB 1 NAB CONECT HNAA 1 NAB END HET ZWZ 28 HETNAM ZWZ (2R,3R,4R,5R,6S)-2-(aminomethyl)-6-methylpiperidine-3,4 HETNAM 2 ZWZ ,5-triol FORMUL ZWZ C7 H16 N2 O3 RESIDUE ZX0 45 CONECT S1 4 O2 O3 O4 N5 CONECT O2 2 S1 H2 CONECT O3 1 S1 CONECT O4 1 S1 CONECT N5 3 S1 C6 H5 CONECT C6 4 N5 C7 C10 H6 CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 N9 H81C H82C CONECT N9 3 C8 C10 C13 CONECT C10 4 C6 N9 C11 H10 CONECT C11 3 C10 O12 OX0 CONECT O12 1 C11 CONECT C13 3 N9 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 C22 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C16 C21 H221 H222 CONECT OX0 2 C11 HX0 CONECT H2 1 O2 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H10 1 C10 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT HX0 1 OX0 CONECT H15 1 N15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 END HET ZX0 45 HETNAM ZX0 (3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-pro HETNAM 2 ZX0 line FORMUL ZX0 C12 H22 N4 O6 S1 RESIDUE ZX1 45 CONECT S1 4 O2 O3 O4 N5 CONECT O2 1 S1 CONECT O3 1 S1 CONECT O4 2 S1 H4 CONECT N5 3 S1 C6 H5 CONECT C6 4 N5 C7 C10 H6 CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 N9 H81C H82C CONECT N9 3 C8 C10 C13 CONECT C10 4 C6 N9 C11 H10 CONECT C11 3 C10 O12 OX0 CONECT O12 1 C11 CONECT C13 3 N9 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H15 CONECT C16 4 N15 C17 C22 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 N20 H191 H192 CONECT N20 3 C19 C21 H20 CONECT C21 4 N20 C22 H211 H212 CONECT C22 4 C16 C21 H221 H222 CONECT OX0 2 C11 HX0 CONECT H4 1 O4 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H10 1 C10 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT HX0 1 OX0 CONECT H15 1 N15 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 N20 CONECT H211 1 C21 CONECT H212 1 C21 END HET ZX1 45 HETNAM ZX1 (3R)-1-[(4R)-AZEPAN-4-YLCARBAMOYL]-3-(SULFOAMINO)-L-PRO HETNAM 2 ZX1 LINE FORMUL ZX1 C12 H22 N4 O6 S1 RESIDUE ZX5 50 CONECT CAT 3 CAI CAS CAR CONECT CAI 3 CAT CAG HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAS HAH CONECT CAS 3 CAT CAH NAP CONECT NAP 3 CAS CAJ HNAP CONECT CAJ 3 NAP CAR HAJ CONECT CAR 3 CAT CAJ CAL CONECT CAL 4 CAR CAK HAL HALA CONECT CAK 4 CAL CAQ HAK HAKA CONECT CAQ 3 CAK OAB NAN CONECT OAB 1 CAQ CONECT NAN 3 CAQ CAM HNAN CONECT CAM 4 NAN CAV HAM HAMA CONECT CAV 4 CAM NAO CAX HAV CONECT NAO 3 CAV CAU HNAO CONECT CAU 4 NAO CAA CAW HAU CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAW 4 CAU OAC CAY HAW CONECT OAC 2 CAW HOAC CONECT CAY 4 CAW OAE CAX HAY CONECT OAE 2 CAY HOAE CONECT CAX 4 CAV CAY OAD HAX CONECT OAD 2 CAX HOAD CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HNAP 1 NAP CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAN 1 NAN CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAV 1 CAV CONECT HNAO 1 NAO CONECT HAU 1 CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAW 1 CAW CONECT HOAC 1 OAC CONECT HAY 1 CAY CONECT HOAE 1 OAE CONECT HAX 1 CAX CONECT HOAD 1 OAD END HET ZX5 50 HETNAM ZX5 3-(1H-indol-3-yl)-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy HETNAM 2 ZX5 -6-methylpiperidin-2-yl]methyl}propanamide FORMUL ZX5 C18 H25 N3 O4 RESIDUE ZX6 47 CONECT CAS 3 CAI CAR CAQ CONECT CAI 3 CAS CAG HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAR HAH CONECT CAR 3 CAS CAH NAO CONECT NAO 3 CAR CAJ HNAO CONECT CAJ 3 NAO CAQ HAJ CONECT CAQ 3 CAS CAJ CAL CONECT CAL 4 CAQ CAP HAL HALA CONECT CAP 3 CAL OAB NAM CONECT OAB 1 CAP CONECT NAM 3 CAP CAK HNAM CONECT CAK 4 NAM CAU HAK HAKA CONECT CAU 4 CAK NAN CAW HAU CONECT NAN 3 CAU CAT HNAN CONECT CAT 4 NAN CAA CAV HAT CONECT CAA 4 CAT HAA HAAA HAAB CONECT CAV 4 CAT OAC CAX HAV CONECT OAC 2 CAV HOAC CONECT CAX 4 CAV OAE CAW HAX CONECT OAE 2 CAX HOAE CONECT CAW 4 CAU CAX OAD HAW CONECT OAD 2 CAW HOAD CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HNAO 1 NAO CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HNAM 1 NAM CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAU 1 CAU CONECT HNAN 1 NAN CONECT HAT 1 CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAV 1 CAV CONECT HOAC 1 OAC CONECT HAX 1 CAX CONECT HOAE 1 OAE CONECT HAW 1 CAW CONECT HOAD 1 OAD END HET ZX6 47 HETNAM ZX6 2-(1H-indol-3-yl)-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy HETNAM 2 ZX6 -6-methylpiperidin-2-yl]methyl}acetamide FORMUL ZX6 C17 H23 N3 O4 RESIDUE ZX7 44 CONECT OAD 2 CAV HOAD CONECT CAV 4 OAD CAW CAT HAV CONECT CAW 4 CAV OAE CAU HAW CONECT OAE 2 CAW HOAE CONECT CAU 4 CAW OAC CAS HAU CONECT OAC 2 CAU HOAC CONECT CAS 4 CAU CAA NAM HAS CONECT CAA 4 CAS HAA HAAA HAAB CONECT NAM 3 CAS CAT HNAM CONECT CAT 4 CAV NAM CAK HAT CONECT CAK 4 CAT NAL HAK HAKA CONECT NAL 3 CAK CAO HNAL CONECT CAO 3 NAL OAB CAP CONECT OAB 1 CAO CONECT CAP 3 CAO CAJ NAN CONECT CAJ 3 CAP CAQ HAJ CONECT CAQ 3 CAJ CAH CAR CONECT CAH 3 CAQ CAF HAH CONECT CAF 3 CAH CAG HAF CONECT CAG 3 CAF CAI HAG CONECT CAI 3 CAG CAR HAI CONECT CAR 3 CAQ CAI NAN CONECT NAN 3 CAP CAR HNAN CONECT HOAD 1 OAD CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HOAE 1 OAE CONECT HAU 1 CAU CONECT HOAC 1 OAC CONECT HAS 1 CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAM 1 NAM CONECT HAT 1 CAT CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAL 1 NAL CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HNAN 1 NAN END HET ZX7 44 HETNAM ZX7 N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin HETNAM 2 ZX7 -2-yl]methyl}-1H-indole-2-carboxamide FORMUL ZX7 C16 H21 N3 O4 RESIDUE ZX8 43 CONECT CAJ 3 CAQ CAP HAJ CONECT CAQ 3 CAJ CAH CAR CONECT CAH 3 CAQ CAF HAH CONECT CAF 3 CAH CAG HAF CONECT CAG 3 CAF CAI HAG CONECT CAI 3 CAG CAR HAI CONECT CAR 3 CAQ CAI OAN CONECT OAN 2 CAR CAP CONECT CAP 3 CAJ OAN CAO CONECT CAO 3 CAP OAB NAL CONECT OAB 1 CAO CONECT NAL 3 CAO CAK HNAL CONECT CAK 4 NAL CAT HAK HAKA CONECT CAT 4 CAK NAM CAV HAT CONECT NAM 3 CAT CAS HNAM CONECT CAS 4 NAM CAA CAU HAS CONECT CAA 4 CAS HAA HAAA HAAB CONECT CAU 4 CAS OAC CAW HAU CONECT OAC 2 CAU HOAC CONECT CAW 4 CAU OAE CAV HAW CONECT OAE 2 CAW HOAE CONECT CAV 4 CAT CAW OAD HAV CONECT OAD 2 CAV HOAD CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HNAL 1 NAL CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAT 1 CAT CONECT HNAM 1 NAM CONECT HAS 1 CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAU 1 CAU CONECT HOAC 1 OAC CONECT HAW 1 CAW CONECT HOAE 1 OAE CONECT HAV 1 CAV CONECT HOAD 1 OAD END HET ZX8 43 HETNAM ZX8 N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin HETNAM 2 ZX8 -2-yl]methyl}-1-benzofuran-2-carboxamide FORMUL ZX8 C16 H20 N2 O5 RESIDUE ZX9 56 CONECT CAI 3 CAG CAS HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAJ HAH CONECT CAJ 3 CAH CAS HAJ CONECT CAS 3 CAI CAJ CAZ CONECT CAZ 4 CAS CAX CAR HAZ CONECT CAX 4 CAZ CAM CAN HAX CONECT CAM 4 CAX CAK HAM HAMA CONECT CAK 4 CAM CAL HAK HAKA CONECT CAL 4 CAK CAN HAL HALA CONECT CAN 4 CAX CAL HAN HANA CONECT CAR 3 CAZ OAB NAP CONECT OAB 1 CAR CONECT NAP 3 CAR CAO HNAP CONECT CAO 4 NAP CAY HAO HAOA CONECT CAY 4 CAO NAQ CAW HAY CONECT NAQ 3 CAY CAT HNAQ CONECT CAT 4 NAQ CAA CAU HAT CONECT CAA 4 CAT HAA HAAA HAAB CONECT CAU 4 CAT OAC CAV HAU CONECT OAC 2 CAU HOAC CONECT CAV 4 CAU OAD CAW HAV CONECT OAD 2 CAV HOAD CONECT CAW 4 CAY CAV OAE HAW CONECT OAE 2 CAW HOAE CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAZ 1 CAZ CONECT HAX 1 CAX CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAP 1 NAP CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAY 1 CAY CONECT HNAQ 1 NAQ CONECT HAT 1 CAT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAU 1 CAU CONECT HOAC 1 OAC CONECT HAV 1 CAV CONECT HOAD 1 OAD CONECT HAW 1 CAW CONECT HOAE 1 OAE END HET ZX9 56 HETNAM ZX9 (2S)-2-cyclopentyl-2-phenyl-N-{[(2R,3R,4R,5R,6S)-3,4,5- HETNAM 2 ZX9 trihydroxy-6-methylpiperidin-2-yl]methyl}ethanamide FORMUL ZX9 C20 H30 N2 O4 RESIDUE ZXA 33 CONECT CAA 4 CAJ HAA HAAA HAAB CONECT CAJ 3 CAA OAC NAH CONECT OAC 1 CAJ CONECT NAH 3 CAJ CAG HNAH CONECT CAG 4 NAH CAL HAG HAGA CONECT CAL 4 CAG NAI CAN HAL CONECT NAI 3 CAL CAK HNAI CONECT CAK 4 NAI CAB CAM HAK CONECT CAB 4 CAK HAB HABA HABB CONECT CAM 4 CAK OAD CAO HAM CONECT OAD 2 CAM HOAD CONECT CAO 4 CAM OAF CAN HAO CONECT OAF 2 CAO HOAF CONECT CAN 4 CAL CAO OAE HAN CONECT OAE 2 CAN HOAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HNAH 1 NAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAL 1 CAL CONECT HNAI 1 NAI CONECT HAK 1 CAK CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAM 1 CAM CONECT HOAD 1 OAD CONECT HAO 1 CAO CONECT HOAF 1 OAF CONECT HAN 1 CAN CONECT HOAE 1 OAE END HET ZXA 33 HETNAM ZXA N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin HETNAM 2 ZXA -2-yl]methyl}acetamide FORMUL ZXA C9 H18 N2 O4 RESIDUE ZXB 33 CONECT CAG 3 CAE CAL HAG CONECT CAE 3 CAG CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAH HAF CONECT CAH 3 CAF CAL HAH CONECT CAL 3 CAG CAH CAJ CONECT CAJ 4 CAL CAP HAJ HAJA CONECT CAP 4 CAJ NAK CAO HAP CONECT NAK 3 CAP CAI HNAK CONECT CAI 4 NAK CAM HAI HAIA CONECT CAM 4 CAI OAA CAN HAM CONECT OAA 2 CAM HOAA CONECT CAN 4 CAM OAB CAO HAN CONECT OAB 2 CAN HOAB CONECT CAO 4 CAP CAN OAC HAO CONECT OAC 2 CAO HOAC CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAP 1 CAP CONECT HNAK 1 NAK CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAM 1 CAM CONECT HOAA 1 OAA CONECT HAN 1 CAN CONECT HOAB 1 OAB CONECT HAO 1 CAO CONECT HOAC 1 OAC END HET ZXB 33 HETNAM ZXB (2S,3R,4S,5R)-2-benzylpiperidine-3,4,5-triol FORMUL ZXB C12 H17 N1 O3 RESIDUE ZXD 29 CONECT CAA 4 CAH HAA HAAA HAAB CONECT CAH 4 CAA CAB CAL HAH CONECT CAB 4 CAH HAB HABA HABB CONECT CAL 4 CAH NAG CAK HAL CONECT NAG 3 CAL CAF HNAG CONECT CAF 4 NAG CAI HAF HAFA CONECT CAI 4 CAF OAC CAJ HAI CONECT OAC 2 CAI HOAC CONECT CAJ 4 CAI OAD CAK HAJ CONECT OAD 2 CAJ HOAD CONECT CAK 4 CAL CAJ OAE HAK CONECT OAE 2 CAK HOAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAH 1 CAH CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAL 1 CAL CONECT HNAG 1 NAG CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAI 1 CAI CONECT HOAC 1 OAC CONECT HAJ 1 CAJ CONECT HOAD 1 OAD CONECT HAK 1 CAK CONECT HOAE 1 OAE END HET ZXD 29 HETNAM ZXD (2S,3R,4S,5R)-2-(1-methylethyl)piperidine-3,4,5-triol FORMUL ZXD C8 H17 N1 O3 RESIDUE ZXG 37 CONECT CAA 4 CAX HAA HAAA HAAB CONECT CAB 4 CAX HAB HABA HABB CONECT OAC 1 SAY CONECT OAD 1 SAY CONECT OAE 2 CAT HOAE CONECT OAF 2 SAY HOAF CONECT BRAG 1 CAP CONECT BRAH 1 CAQ CONECT BRAI 1 CAR CONECT BRAJ 1 CAS CONECT CAK 3 CAP CAU HAK CONECT CAL 3 CAQ CAU HAL CONECT CAM 3 CAR CAV HAM CONECT CAN 3 CAS CAV HAN CONECT OAO 2 CAW SAY CONECT CAP 3 BRAG CAK CAT CONECT CAQ 3 BRAH CAL CAT CONECT CAR 3 BRAI CAM CAW CONECT CAS 3 BRAJ CAN CAW CONECT CAT 3 OAE CAP CAQ CONECT CAU 3 CAK CAL CAX CONECT CAV 3 CAM CAN CAX CONECT CAW 3 OAO CAR CAS CONECT CAX 4 CAA CAB CAU CAV CONECT SAY 4 OAC OAD OAF OAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN END HET ZXG 37 HETNAM ZXG 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2- HETNAM 2 ZXG yl]phenyl hydrogen sulfate FORMUL ZXG C15 H12 Br4 O5 S1 RESIDUE ZXM 35 CONECT B1 3 O1 O2 C7 CONECT O1 2 B1 H1 CONECT O2 2 B1 H2 CONECT N4 3 N5 C8 C20 CONECT N5 2 N4 N6 CONECT N6 2 N5 C19 CONECT C7 4 B1 C8 N10 H3 CONECT C8 4 N4 C7 H4 H5 CONECT N10 3 C7 C11 H6 CONECT C11 3 N10 C12 O18 CONECT C12 4 C11 C13 H7 H8 CONECT C13 3 C12 C14 S24 CONECT C14 3 C13 C15 H9 CONECT C15 3 C14 C16 H10 CONECT C16 3 C15 S24 H11 CONECT O18 1 C11 CONECT C19 3 N6 C20 C21 CONECT C20 3 N4 C19 H12 CONECT C21 3 C19 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 H13 CONECT S24 2 C13 C16 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 N10 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C20 CONECT H13 1 O23 END HET ZXM 35 HETNAM ZXM 1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)am HETNAM 2 ZXM ino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid FORMUL ZXM C11 H13 B1 N4 O5 S1 RESIDUE ZXZ 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O13 CONECT N10 3 C3 C9 C12 CONECT C11 4 C7 H11 H11A H11B CONECT C12 4 N10 H12 H12A H12B CONECT O13 1 C9 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 END HET ZXZ 24 HETNAM ZXZ 1,4-dimethylquinolin-2(1H)-one FORMUL ZXZ C11 H11 N1 O1 RESIDUE ZY0 79 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N27 CONECT C6 3 C1 C5 N1 CONECT C7 3 C3 N8 O9 CONECT N8 3 C7 C10 H8 CONECT O9 1 C7 CONECT C10 4 N8 C11 C12 H10 CONECT C11 4 C10 C14 H111 H112 CONECT C12 4 C10 O13 C15 H12 CONECT O13 2 C12 H13 CONECT C14 3 C11 C18 C22 CONECT C15 4 C12 N16 H151 H152 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C38 H171 H172 CONECT C18 3 C14 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C14 C21 H22 CONECT C9 3 C1 C33 C13 CONECT C24 4 C25 C28 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 N27 O1 CONECT N27 3 C5 C26 C28 CONECT C28 4 C24 N27 H281 H282 CONECT O1 1 C26 CONECT C30 3 N1 C13 H30 CONECT N1 2 C6 C30 CONECT C32 4 C33 H321 H322 H323 CONECT C33 4 C9 C32 H331 H332 CONECT C34 3 C35 C39 C8 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C17 C37 C39 CONECT C39 3 C34 C38 H39 CONECT C8 4 C34 F3 F1 F2 CONECT F3 1 C8 CONECT F1 1 C8 CONECT F2 1 C8 CONECT C13 3 C9 C30 HA CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HA 1 C13 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H35 1 C35 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 END HET ZY0 79 HETNAM ZY0 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BE HETNAM 2 ZY0 NZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUIN HETNAM 3 ZY0 OLINE-6-CARBOXAMIDE FORMUL ZY0 C34 H35 F3 N4 O3 RESIDUE ZY1 80 CONECT C69 4 C68 H691 H692 H693 CONECT C68 4 C69 C58 H681 H682 CONECT C58 3 C68 C57 C12 CONECT C57 3 C58 N56 H57 CONECT N56 3 C57 C62 C11 CONECT C62 4 N56 C61 H621 H622 CONECT C61 4 C62 S60 H611 H612 CONECT S60 4 C61 O80 O79 N59 CONECT O80 1 S60 CONECT O79 1 S60 CONECT N59 3 S60 C75 C10 CONECT C75 4 N59 H751 H752 H753 CONECT C10 3 N59 C9 C11 CONECT C9 3 C10 C8 H9 CONECT C8 3 C9 C13 C1 CONECT C13 3 C8 C12 H13 CONECT C12 3 C58 C13 C11 CONECT C11 3 N56 C10 C12 CONECT C1 3 C8 O7 N2 CONECT O7 1 C1 CONECT N2 3 C1 C3 H2 CONECT C3 4 N2 C5 C4 H3 CONECT C5 4 C3 C14 H51C H52C CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O47 2 C48 C43 CONECT C4 4 C3 O21 C6 H4 CONECT C48 4 O47 H481 H482 H483 CONECT O21 2 C4 H21 CONECT C6 4 C4 N20 H61C H62C CONECT N20 3 C6 C37 H20 CONECT C37 4 N20 C39 H371 H372 CONECT C39 3 C37 C42 C46 CONECT C42 3 C39 C43 H42 CONECT C43 3 O47 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C39 C45 H46 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H21 1 O21 CONECT H20 1 N20 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H42 1 C42 CONECT H46 1 C46 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H57 1 C57 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H753 1 C75 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H693 1 C69 CONECT H4 1 C4 END HET ZY1 80 HETNAM ZY1 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino HETNAM 2 ZY1 ]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadia HETNAM 3 ZY1 zepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide FORMUL ZY1 C32 H38 N4 O5 S1 RESIDUE ZY2 84 CONECT C1 3 N2 O7 C8 CONECT N2 3 C1 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 C6 O21 H4 CONECT C5 4 C3 C14 H51C H52C CONECT C6 4 C4 N20 H61C H62C CONECT O7 1 C1 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N59 CONECT C11 3 C10 C12 N56 CONECT C12 3 C11 C13 N1 CONECT C13 3 C8 C12 H13 CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N20 3 C6 C37 H20 CONECT O21 2 C4 H21 CONECT C37 4 N20 C39 H371 H372 CONECT C39 3 C37 C42 C46 CONECT C42 3 C39 C43 H42 CONECT C43 3 C42 C44 O47 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C39 C45 H46 CONECT O47 2 C43 C48 CONECT C48 4 O47 H481 H482 H483 CONECT N56 3 C11 C62 C2 CONECT C57 4 N1 C2 H571 H572 CONECT N1 3 C12 C57 C68 CONECT N59 3 C10 S60 C75 CONECT S60 4 N59 C61 O79 O80 CONECT C61 4 S60 C62 H611 H612 CONECT C62 4 N56 C61 H621 H622 CONECT C68 4 N1 C69 H681 H682 CONECT C69 4 C68 H691 H692 H693 CONECT C75 4 N59 H751 H752 H753 CONECT O79 1 S60 CONECT O80 1 S60 CONECT C2 4 N56 C57 H221 H222 CONECT H2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H21 1 O21 CONECT H20 1 N20 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H42 1 C42 CONECT H46 1 C46 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H221 1 C2 CONECT H222 1 C2 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H753 1 C75 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H693 1 C69 END HET ZY2 84 HETNAM ZY2 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO HETNAM 2 ZY2 ]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2 HETNAM 3 ZY2 ,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2, HETNAM 4 ZY2 2-DIOXIDE FORMUL ZY2 C32 H41 N5 O5 S1 RESIDUE ZY3 81 CONECT O3 1 C13 CONECT C13 3 O3 C5 N3 CONECT C5 3 C13 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C12 N2 CONECT C12 3 C7 C11 C3 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 S H91C H92C CONECT S 4 C9 O1 O2 N2 CONECT O1 1 S CONECT O2 1 S CONECT N2 3 C7 S C8 CONECT C8 4 N2 H81C H82C H83C CONECT C4 3 C5 C3 H4 CONECT C3 3 C12 C4 N1 CONECT N1 3 C3 C2 H1 CONECT C2 4 N1 C1 H21C H22C CONECT C1 4 C2 H11C H12C H13C CONECT N3 3 C13 C14 H3 CONECT C14 4 N3 C15 C22 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 3 C15 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT C22 4 C14 O4 C23 H22 CONECT O4 2 C22 HA CONECT C23 4 C22 N4 H231 H232 CONECT N4 3 C23 C24 HB CONECT C24 4 N4 C25 H241 H242 CONECT C25 3 C24 C31 C26 CONECT C31 3 C25 C29 H31 CONECT C29 3 C31 O5 C28 CONECT O5 2 C29 C30 CONECT C30 4 O5 H301 H302 H303 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H1 1 N1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT HA 1 O4 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HB 1 N4 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H31 1 C31 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H27 1 C27 END HET ZY3 81 HETNAM ZY3 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO HETNAM 2 ZY3 ]PROPYL}-6-(ETHYLAMINO)-1-METHYL-1,3,4,5-TETRAHYDRO-2,1 HETNAM 3 ZY3 -BENZOTHIAZEPINE-8-CARBOXAMIDE 2,2-DIOXIDE FORMUL ZY3 C31 H40 N4 O5 S1 RESIDUE ZY4 78 CONECT C1 3 N2 O7 C8 CONECT N2 3 C1 C3 H2 CONECT C3 4 N2 C4 C5 H3 CONECT C4 4 C3 C6 O21 O2 CONECT C5 4 C3 C14 H51C H52C CONECT C6 4 C4 N20 H61C H62C CONECT O7 1 C1 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N59 CONECT C11 3 C10 C12 C7 CONECT C12 3 C11 C13 N1 CONECT C13 3 C8 C12 H13 CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT N20 3 C6 C39 H20 CONECT O21 2 C4 HB CONECT C39 4 N20 C42 C46 H39 CONECT C42 4 C39 C43 H421 H422 CONECT C43 4 C42 O1 H431 H432 CONECT O1 2 C43 C45 CONECT C45 4 O1 C46 H451 H452 CONECT C46 4 C39 C45 H461 H462 CONECT C7 3 C11 C57 C20 CONECT C57 3 C7 N1 H57 CONECT N1 3 C12 C57 C68 CONECT N59 3 C10 S60 C2 CONECT S60 4 N59 C61 O79 O80 CONECT C61 4 S60 C20 H611 H612 CONECT C68 4 N1 C69 H681 H682 CONECT C69 4 C68 H691 H692 H693 CONECT O79 1 S60 CONECT O80 1 S60 CONECT C20 4 C7 C61 H201 H202 CONECT O2 2 C4 HA CONECT C2 4 N59 H21C H22C H23C CONECT H2 1 N2 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT HA 1 O2 CONECT HB 1 O21 CONECT H20 1 N20 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H39 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H57 1 C57 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H681 1 C68 CONECT H682 1 C68 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H693 1 C69 END HET ZY4 78 HETNAM ZY4 N-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4 HETNAM 2 ZY4 -YLAMINO)PROPYL]-6-ETHYL-1-METHYL-1,3,4,6-TETRAHYDRO[1, HETNAM 3 ZY4 2]THIAZEPINO[5,4,3-CD]INDOLE-8-CARBOXAMIDE 2,2-DIOXIDE FORMUL ZY4 C29 H38 N4 O6 S1 RESIDUE ZY5 40 CONECT C7 3 C4 C8 H7 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 O21 C2 CONECT O21 2 C3 C22 CONECT C22 4 O21 H221 H222 H223 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O20 CONECT O20 2 C1 H20 CONECT C8 3 C7 C13 C9 CONECT C13 4 C8 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 N10 H111 H112 CONECT N10 2 C11 C9 CONECT C9 3 C8 N10 C14 CONECT C14 3 C9 C19 C15 CONECT C19 3 C14 N18 H19 CONECT N18 2 C19 C17 CONECT C17 3 N18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H6 1 C6 CONECT H20 1 O20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H16 1 C16 END HET ZY5 40 HETNAM ZY5 4-[(E)-5,6-DIHYDRO-2,3'-BIPYRIDIN-3(4H)-YLIDENEMETHYL]- HETNAM 2 ZY5 3-METHOXYPHENOL FORMUL ZY5 C18 H18 N2 O2 RESIDUE ZY6 42 CONECT CAE 3 CAC CAQ HAE CONECT CAC 3 CAE CAB HAC CONECT CAB 3 CAC CAD HAB CONECT CAD 3 CAB CAF HAD CONECT CAF 3 CAD CAQ HAF CONECT CAQ 3 CAE CAF CAR CONECT CAR 3 CAQ CAG CAS CONECT CAG 3 CAR NAN HAG CONECT NAN 2 CAG CAU CONECT CAU 3 NAN NAO CAT CONECT NAO 3 CAU NAM HAO CONECT NAM 2 NAO CAH CONECT CAH 3 NAM CAT HAH CONECT CAT 3 CAU CAH CAS CONECT CAS 3 CAR CAT NAV CONECT NAV 3 CAS CAL CAK CONECT CAL 4 NAV CAW HAL1 HAL2 CONECT CAK 4 NAV CAJ HAK1 HAK2 CONECT CAJ 4 CAK OAP HAJ1 HAJ2 CONECT OAP 2 CAJ CAW CONECT CAW 4 CAL OAP CAI HAW CONECT CAI 4 CAW NAA HAI1 HAI2 CONECT NAA 3 CAI HAA1 HAA2 CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAO 1 NAO CONECT HAH 1 CAH CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAW 1 CAW CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET ZY6 42 HETNAM ZY6 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morp HETNAM 2 ZY6 holin-2-yl]methanamine FORMUL ZY6 C17 H19 N5 O1 RESIDUE ZY7 43 CONECT C7 3 C4 C8 H7 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 O21 C2 CONECT O21 2 C3 C22 CONECT C22 4 O21 H221 H222 H223 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 O20 CONECT O20 2 C1 C23 CONECT C8 3 C7 C13 C9 CONECT C13 4 C8 C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 N10 H111 H112 CONECT N10 2 C11 C9 CONECT C9 3 C8 N10 C14 CONECT C14 3 C9 C19 C15 CONECT C19 3 C14 N18 H19 CONECT N18 2 C19 C17 CONECT C17 3 N18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C23 4 O20 H231 H232 H233 CONECT H7 1 C7 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET ZY7 43 HETNAM ZY7 (3E)-3-[(2,4-DIMETHOXYPHENYL)METHYLIDENE]-3,4,5,6-TETRA HETNAM 2 ZY7 HYDRO-2,3'-BIPYRIDINE FORMUL ZY7 C19 H20 N2 O2 RESIDUE ZYA 52 CONECT C1 3 O1 O2 N1 CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT N1 3 C1 CA1 HN1 CONECT CA1 4 N1 C CB1 HA1 CONECT C 3 CA1 O N2 CONECT O 1 C CONECT CB1 4 CA1 CG HB11 HB12 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HO CONECT N2 3 C CA2 HN2 CONECT CA2 4 N2 CT CB2 HA2 CONECT CT 3 CA2 OT CM CONECT OT 1 CT CONECT CB2 4 CA2 HB21 HB22 HB23 CONECT CM 4 CT F1 HM1 HM2 CONECT F1 1 CM CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HO 1 OH CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HB23 1 CB2 CONECT HM1 1 CM CONECT HM2 1 CM END HET ZYA 52 HETSYN ZYA Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-4-fluoro-3-oxobuta HETSYN 2 ZYA n-2-yl]-L-tyrosinamide HETNAM ZYA BENZOYL-TYROSINE-ALANINE-FLUORO-METHYL KETONE FORMUL ZYA C21 H23 F1 N2 O5 RESIDUE ZYB 18 CONECT F 1 C2 CONECT C2 3 F C1 C3 CONECT C1 3 C2 C H1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C C6 CONECT C 3 C1 C5 H CONECT C6 3 C5 N N1 CONECT N 3 C6 HN1 HN2 CONECT N1 2 C6 O CONECT O 2 N1 HB CONECT H1 1 C1 CONECT H3 1 C3 CONECT H 1 C CONECT H4 1 C4 CONECT HN1 1 N CONECT HN2 1 N CONECT HB 1 O END HET ZYB 18 HETNAM ZYB 4-Fluorobenzamidoxime FORMUL ZYB C7 H7 F1 N2 O1 RESIDUE ZYC 30 CONECT CAA 4 CAJ HAA HAAA HAAB CONECT CAB 4 OAK HAB HABA HABB CONECT OAC 1 CAM CONECT OAD 2 CAO HOAD CONECT CAE 3 CAF CAM HAE CONECT CAF 3 CAE CAN HAF CONECT CAG 3 CAH CAN HAG CONECT CAH 3 CAG CAO HAH CONECT CAI 3 CAN CAP HAI CONECT CAJ 4 CAA OAL HAJ HAJA CONECT OAK 2 CAB CAP CONECT OAL 2 CAJ CAM CONECT CAM 3 OAC CAE OAL CONECT CAN 3 CAF CAG CAI CONECT CAO 3 OAD CAH CAP CONECT CAP 3 CAI OAK CAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAD 1 OAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ END HET ZYC 30 HETSYN ZYC ethyl ferulate HETNAM ZYC ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate FORMUL ZYC C12 H14 O4 RESIDUE ZYD 74 CONECT C1 4 O1 C2 C10 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C3 HO2 CONECT C3 4 C2 O2 C4 H3 CONECT O3 2 C25 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C10 3 C1 C5 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 H17 H17A CONECT C18 4 C13 C20 H18 H18A CONECT C19 3 C10 H19 H19A CONECT C20 4 C18 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 O3 C24 C26 C27 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET ZYD 74 HETNAM ZYD (1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methylo HETNAM 2 ZYD ctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methyli HETNAM 3 ZYD denecyclohexane-1,3-diol FORMUL ZYD C27 H44 O3 RESIDUE ZYE 79 CONECT C1 3 C2 C6 N23 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N27 CONECT C6 3 C1 C5 C31 CONECT C7 3 C3 N8 O9 CONECT N8 3 C7 C10 H8 CONECT O9 1 C7 CONECT C10 4 N8 C11 C12 H10 CONECT C11 4 C10 C14 H111 H112 CONECT C12 4 C10 O13 C15 H12 CONECT O13 2 C12 H13 CONECT C14 3 C11 C18 C22 CONECT C15 4 C12 N16 H151 H152 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C38 H171 H172 CONECT C18 3 C14 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C14 C21 H22 CONECT N23 3 C1 C30 C33 CONECT C24 4 C25 C28 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 N27 O29 CONECT N27 3 C5 C26 C28 CONECT C28 4 C24 N27 H281 H282 CONECT O29 1 C26 CONECT C30 3 N23 C31 H30 CONECT C31 3 C6 C30 H31 CONECT C32 4 C33 H321 H322 H323 CONECT C33 4 N23 C32 H331 H332 CONECT C34 3 C35 C39 O40 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C17 C37 C39 CONECT C39 3 C34 C38 H39 CONECT O40 2 C34 C41 CONECT C41 4 O40 H411 H412 H413 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H31 1 C31 CONECT H8 1 N8 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 O13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H30 1 C30 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H35 1 C35 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H281 1 C28 CONECT H282 1 C28 END HET ZYE 79 HETNAM ZYE N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO HETNAM 2 ZYE ]PROPYL}-1-ETHYL-4-(2-OXOPYRROLIDIN-1-YL)-1H-INDOLE-6-C HETNAM 3 ZYE ARBOXAMIDE FORMUL ZYE C33 H38 N4 O4 RESIDUE ZYF 107 CONECT O2 2 C3 HO2 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C10 CONECT C10 3 C8 N11 O14 CONECT N11 2 C10 C12 CONECT C12 4 N11 C13 C15 H12 CONECT C13 4 C12 O14 H13 H13A CONECT O14 2 C10 C13 CONECT C15 3 C12 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C19 C39 H18 CONECT C19 3 C18 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 C22 CONECT C22 4 O21 C25 C56 H22 CONECT C25 4 C22 C27 H25 H25A CONECT C27 3 C25 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 HN29 CONECT C30 4 N29 C31 C37 H30 CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 N35 H34 H34A CONECT N35 3 C34 O36 C37 CONECT O36 2 N35 HO36 CONECT C37 3 C30 N35 O38 CONECT O38 1 C37 CONECT C39 4 C18 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 N43 H42 H42A CONECT N43 3 C42 O44 C45 CONECT O44 2 N43 HO44 CONECT C45 3 N43 O46 C47 CONECT O46 1 C45 CONECT C47 3 C45 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C51 C53 H52 H52A CONECT C53 4 C52 C54 H53 H53A CONECT O53 2 C57 H531 CONECT C54 4 C53 C55 H54 H54A CONECT O54 1 C57 CONECT C55 4 C54 C57 H55 H55A CONECT C56 4 C22 H56 H56A H56B CONECT C57 3 O53 O54 C55 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HO36 1 O36 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HO44 1 O44 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H56B 1 C56 CONECT H531 1 O53 END HET ZYF 107 HETNAM ZYF (9Z)-11-{hydroxy[(5S)-6-{[(1S)-3-{[(3S)-1-hydroxy-2-oxo HETNAM 2 ZYF azepan-3-yl]amino}-1-methyl-3-oxopropyl]oxy}-5-({[(4S)- HETNAM 3 ZYF 2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbony HETNAM 4 ZYF l}amino)-6-oxohexyl]amino}-11-oxoundec-9-enoic acid FORMUL ZYF C37 H53 N5 O12 RESIDUE ZYG 105 CONECT O2 2 C3 HO2 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 C10 CONECT C10 3 C8 N11 O14 CONECT N11 2 C10 C12 CONECT C12 4 N11 C13 C15 H12 CONECT C13 4 C12 O14 H13 H13A CONECT O14 2 C10 C13 CONECT C15 3 C12 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C19 C39 H18 CONECT C19 4 C18 O20 O21 H19 CONECT O20 2 C19 H521 CONECT O21 2 C19 C22 CONECT C22 4 O21 C25 C56 H22 CONECT C25 4 C22 C27 H25 H25A CONECT C27 3 C25 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 HN29 CONECT C30 4 N29 C31 C37 H522 CONECT C31 4 C30 C32 H31 H532 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 N35 H34 H34A CONECT N35 3 C34 O36 C37 CONECT O36 2 N35 HO36 CONECT C37 3 C30 N35 O38 CONECT O38 1 C37 CONECT C39 4 C18 C40 H39 H39A CONECT C40 4 C39 C41 H40 H40A CONECT C41 4 C40 C42 H41 H41A CONECT C42 4 C41 N43 H42 H42A CONECT N43 3 C42 O44 C45 CONECT O44 2 N43 HO44 CONECT C45 3 N43 O46 C47 CONECT O46 1 C45 CONECT C47 4 C45 C48 H47 H47A CONECT C48 4 C47 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT O51 2 C54 H531 CONECT C52 4 C51 C53 H52 H52A CONECT O52 1 C54 CONECT C53 4 C52 C54 H53 H53A CONECT C54 3 O51 O52 C53 CONECT C56 4 C22 H56 H56A H56B CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN29 1 N29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HO36 1 O36 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HO44 1 O44 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H56B 1 C56 CONECT H521 1 O20 CONECT H531 1 O51 CONECT H522 1 C30 CONECT H532 1 C31 END HET ZYG 105 HETNAM ZYG 9-{hydroxy[(5S,6R)-6-hydroxy-6-{[(1S)-3-{[(3S)-1-hydrox HETNAM 2 ZYG y-2-oxoazepan-3-yl]amino}-1-methyl-3-oxopropyl]oxy}-5-( HETNAM 3 ZYG {[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl] HETNAM 4 ZYG carbonyl}amino)hexyl]amino}-9-oxononanoic acid FORMUL ZYG C35 H53 N5 O12 RESIDUE ZYH 63 CONECT O01 1 C02 CONECT C02 3 O01 C03 N18 CONECT C03 3 C02 C04 C11 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 N07 C10 CONECT N07 2 C06 C08 CONECT C08 3 N07 O09 C12 CONECT O09 2 C08 C10 CONECT C10 3 C06 O09 C11 CONECT C11 3 C03 C10 H111 CONECT C12 4 C08 C13 C17 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C12 C16 H171 H172 CONECT N18 3 C02 C19 C21 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 N22 H201 CONECT C21 4 N18 C20 H211 H212 CONECT N22 3 C20 C23 C27 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C26 C28 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 N22 C26 H271 H272 CONECT C28 3 N25 N29 N33 CONECT N29 2 C28 C30 CONECT C30 3 N29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 N33 H321 CONECT N33 2 C28 C32 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 END HET ZYH 63 HETNAM ZYH (2-cyclohexyl-1,3-benzoxazol-6-yl){3-[4-(pyrimidin-2-yl HETNAM 2 ZYH )piperazin-1-yl]azetidin-1-yl}methanone FORMUL ZYH C25 H30 N6 O2 RESIDUE ZYI 34 CONECT N1 2 C2 C10 CONECT C2 3 N1 O3 N11 CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CL8 C9 CONECT CL8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 N1 C4 C9 CONECT N11 3 C2 C12 HN11 CONECT C12 3 N11 C13 O19 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 C18 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C14 C17 H18 H18A CONECT O19 1 C12 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 END HET ZYI 34 HETNAM ZYI N-(5-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide FORMUL ZYI C14 H15 Cl1 N2 O2 RESIDUE ZYJ 39 CONECT C 3 O CA O51 CONECT N 3 CA CD HN CONECT O 1 C CONECT N1 2 O2 C13 CONECT O2 2 N1 CG CONECT C4 4 O4 H4 H4A H4B CONECT O4 2 C4 C7 CONECT O5 2 C6 C14 CONECT C6 3 O5 C7 C9 CONECT C7 3 O4 C6 C10 CONECT C9 3 C6 C11 H9 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 O2 CB CD HG CONECT C10 3 C7 C12 H10 CONECT C11 3 C9 C12 H11 CONECT C12 3 C10 C11 C13 CONECT C13 3 N1 C12 H13 CONECT C14 4 O5 H14 H14A H14B CONECT O51 2 C H18 CONECT HN 1 N CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H9 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H18 1 O51 END HET ZYJ 39 HETNAM ZYJ (4R)-4-({[(1E)-(3,4-dimethoxyphenyl)methylidene]amino}o HETNAM 2 ZYJ xy)-L-proline FORMUL ZYJ C14 H18 N2 O5 RESIDUE ZYK 40 CONECT C 3 O CA O6 CONECT N 3 CA CD HN CONECT O 1 C CONECT C1 3 N1 C2 O2 CONECT N1 3 C1 O1 HN1 CONECT O1 2 N1 CG CONECT C2 3 C1 C3 C4 CONECT O2 1 C1 CONECT C3 3 C2 C8 H3 CONECT O3 2 C6 C7 CONECT C4 3 C2 C5 H4 CONECT O4 2 C8 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 O3 C5 C8 CONECT C7 4 O3 H7 H7A H7B CONECT C8 3 C3 O4 C6 CONECT C9 4 O4 H9 H9A H9B CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 O1 CB CD HG CONECT O6 2 C H18 CONECT HN 1 N CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT H18 1 O6 END HET ZYK 40 HETSYN ZYK 3,4-dimethoxybenzamidoxy proline HETNAM ZYK (4R)-4-({[(3,4-dimethoxyphenyl)carbonyl]amino}oxy)-L-pr HETNAM 2 ZYK oline FORMUL ZYK C14 H18 N2 O6 RESIDUE ZYL 48 CONECT CAA 4 CAL H1 H2 H3 CONECT OAB 2 CAS H4 CONECT OAC 1 CAX CONECT OAD 1 CAS CONECT OAE 2 CAV H5 CONECT CAF 3 CAG CAH H6 CONECT CAG 3 CAF CAT H7 CONECT CAH 3 CAF CAU H8 CONECT CAI 3 CAJ CAV H9 CONECT CAJ 3 CAI NAY H10 CONECT CAK 3 CAT CAU H11 CONECT CAL 4 CAA CAM H12 H13 CONECT CAM 4 CAL CAN H14 H15 CONECT CAN 4 CAM CAO H16 H17 CONECT CAO 4 CAN CAP H18 H19 CONECT CAP 4 CAO OAR H20 H21 CONECT CAQ 4 CAT NAY H22 H23 CONECT OAR 2 CAP CAU CONECT CAS 3 OAB OAD CAW CONECT CAT 3 CAG CAK CAQ CONECT CAU 3 CAH CAK OAR CONECT CAV 3 OAE CAI CAW CONECT CAW 3 CAS CAV CAX CONECT CAX 3 OAC CAW NAY CONECT NAY 3 CAJ CAQ CAX CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 OAB CONECT H5 1 OAE CONECT H6 1 CAF CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAK CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 CAP CONECT H21 1 CAP CONECT H22 1 CAQ CONECT H23 1 CAQ END HET ZYL 48 HETNAM ZYL 1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydropyrid HETNAM 2 ZYL ine-3-carboxylic acid FORMUL ZYL C19 H23 N1 O5 RESIDUE ZYM 44 CONECT OAA 2 CAT HOAA CONECT OAB 1 CAU CONECT OAC 1 CAT CONECT OAD 1 CAV CONECT CAE 4 CAU CAV HAE HAEA CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAK HAG CONECT CAH 3 CAF CAL HAH CONECT CAI 3 CAJ CAM HAI CONECT CAJ 3 CAI CAW HAJ CONECT CAK 3 CAG CAX HAK CONECT CAL 3 CAH CAX HAL CONECT CAM 3 CAI CAY HAM CONECT CAN 3 CAW CAY HAN CONECT CAO 4 CAP CAQ HAO HAOA CONECT CAP 4 CAO NAR HAP HAPA CONECT CAQ 4 CAO CAW HAQ HAQA CONECT NAR 3 CAP CAU HNAR CONECT OAS 2 CAX CAY CONECT CAT 3 OAA OAC CAV CONECT CAU 3 OAB CAE NAR CONECT CAV 3 OAD CAE CAT CONECT CAW 3 CAJ CAN CAQ CONECT CAX 3 CAK CAL OAS CONECT CAY 3 CAM CAN OAS CONECT HOAA 1 OAA CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAR 1 NAR END HET ZYM 44 HETNAM ZYM 2,4-dioxo-4-{[3-(3-phenoxyphenyl)propyl]amino}butanoic HETNAM 2 ZYM acid FORMUL ZYM C19 H19 N1 O5 RESIDUE ZYN 53 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CAB 4 CBA HAB HABA HABB CONECT CAC 4 NBB HAC HACA HACB CONECT CAD 4 NBB HAD HADA HADB CONECT OAE 1 CAQ CONECT OAF 1 CAR CONECT OAG 1 CAZ CONECT OAH 2 CAV HOAH CONECT FAI 1 CAS CONECT CLAJ 1 CAU CONECT CAK 3 CAL CAS HAK CONECT CAL 3 CAK CAT HAL CONECT CAM 3 CAT CAU HAM CONECT CAN 4 CAO CAW HAN HANA CONECT CAO 4 CAN NBC HAO HAOA CONECT CAP 4 CAT NBC HAP HAPA CONECT CAQ 3 OAE CAY NBB CONECT CAR 3 OAF CAX NBC CONECT CAS 3 FAI CAK CAU CONECT CAT 3 CAL CAM CAP CONECT CAU 3 CLAJ CAM CAS CONECT CAV 3 OAH CAX CAZ CONECT CAW 3 CAN CAX CAY CONECT CAX 3 CAR CAV CAW CONECT CAY 3 CAQ CAW NBD CONECT CAZ 3 OAG CAV NBD CONECT CBA 4 CAA CAB NBD HBA CONECT NBB 3 CAC CAD CAQ CONECT NBC 3 CAO CAP CAR CONECT NBD 3 CAY CAZ CBA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAH 1 OAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HBA 1 CBA END HET ZYN 53 HETNAM ZYN 6-(3-chloro-4-fluorobenzyl)-4-hydroxy-N,N-dimethyl-2-(1 HETNAM 2 ZYN -methylethyl)-3,5-dioxo-2,3,5,6,7,8-hexahydro-2,6-napht HETNAM 3 ZYN hyridine-1-carboxamide FORMUL ZYN C21 H23 Cl1 F1 N3 O4 RESIDUE ZYO 60 CONECT NE 3 CAC CAO SBJ CONECT NF 3 CAN CAR CAT CONECT NG 3 CAP CAY SBJ CONECT NH 3 CAQ NAS CBA CONECT NI 3 CAZ CBC CBD CONECT CAA 4 CAN HAA HAAA HAAB CONECT CAB 4 CBD HAB HABA HABB CONECT CAC 4 NE HAC HACA HACB CONECT OAD 1 CAT CONECT OAE 1 CBA CONECT OAF 1 SBJ CONECT OAG 1 SBJ CONECT OAH 2 CAX HOAH CONECT FAI 1 CAU CONECT CLAJ 1 CAW CONECT CAK 3 CAL CAU HAK CONECT CAL 3 CAK CAV HAL CONECT CAM 3 CAV CAW HAM CONECT CAN 4 NF CAA HAN HANA CONECT CAO 4 NE CAP HAO HAOA CONECT CAP 4 NG CAO HAP HAPA CONECT CAQ 4 NH CAV HAQ HAQA CONECT CAR 4 NF CBD HAR HARA CONECT NAS 2 NH CAY CONECT CAT 3 NF OAD CAZ CONECT CAU 3 FAI CAK CAW CONECT CAV 3 CAL CAM CAQ CONECT CAW 3 CLAJ CAM CAU CONECT CAX 3 OAH CAZ CBB CONECT CAY 3 NG NAS CBC CONECT CAZ 3 NI CAT CAX CONECT CBA 3 NH OAE CBB CONECT CBB 3 CAX CBA CBC CONECT CBC 3 NI CAY CBB CONECT CBD 4 NI CAB CAR HBD CONECT SBJ 4 NE NG OAF OAG CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAH 1 OAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HBD 1 CBD END HET ZYO 60 HETNAM ZYO (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-m HETNAM 2 ZYO ethyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl HETNAM 3 ZYO )-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazin HETNAM 4 ZYO e-1,9(2H,6H)-dione FORMUL ZYO C22 H24 Cl1 F1 N6 O5 S1 RESIDUE ZYP 49 CONECT OAA 1 CAU CONECT OAB 1 SBD CONECT OAC 1 SBD CONECT OAD 2 CAX HOAD CONECT FAE 1 CAV CONECT CAF 3 CAG CAL HAF CONECT CAG 3 CAF NAR HAG CONECT CAH 3 CAJ CAV HAH CONECT CAI 3 CAK CAV HAI CONECT CAJ 3 CAH CAW HAJ CONECT CAK 3 CAI CAW HAK CONECT CAL 3 CAF CBA HAL CONECT CAM 4 CAN CAO HAM HAMA CONECT CAN 4 CAM CAQ HAN HANA CONECT CAO 4 CAM NBC HAO HAOA CONECT CAP 4 NAT CAW HAP HAPA CONECT CAQ 4 CAN SBD HAQ HAQA CONECT NAR 2 CAG CBB CONECT NAS 2 CAY CAZ CONECT NAT 3 CAP CAU HNAT CONECT CAU 3 OAA NAT CAY CONECT CAV 3 FAE CAH CAI CONECT CAW 3 CAJ CAK CAP CONECT CAX 3 OAD CAY CBB CONECT CAY 3 NAS CAU CAX CONECT CAZ 3 NAS CBA NBC CONECT CBA 3 CAL CAZ CBB CONECT CBB 3 NAR CAX CBA CONECT NBC 3 CAO CAZ SBD CONECT SBD 4 OAB OAC CAQ NBC CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAT 1 NAT END HET ZYP 49 HETNAM ZYP 5-(1,1-dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8 HETNAM 2 ZYP -hydroxy-1,6-naphthyridine-7-carboxamide FORMUL ZYP C20 H19 F1 N4 O4 S1 RESIDUE ZYQ 26 CONECT CAA 4 CAK HAA1 HAA2 HAA3 CONECT CAK 3 CAA OAB NAI CONECT OAB 1 CAK CONECT NAI 3 CAK CAN HAI CONECT CAN 3 NAI NAG SAJ CONECT NAG 2 CAN CAM CONECT CAM 3 NAG CAF CAO CONECT CAF 4 CAM CAD HAF1 HAF2 CONECT CAD 4 CAF CAE HAD1 HAD2 CONECT CAE 4 CAD NAH HAE1 HAE2 CONECT NAH 3 CAE CAL HAH CONECT CAL 3 NAH OAC CAO CONECT OAC 1 CAL CONECT CAO 3 CAM CAL SAJ CONECT SAJ 2 CAN CAO CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI 1 NAI CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAH 1 NAH END HET ZYQ 26 HETNAM ZYQ N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEP HETNAM 2 ZYQ IN-2-YL)ACETAMIDE FORMUL ZYQ C9 H11 N3 O2 S1 RESIDUE ZYR 24 CONECT OAA 1 CAL CONECT CAL 3 OAA CAN NAH CONECT CAN 3 CAL CAK CAM CONECT CAK 3 CAN CAF CAJ CONECT CAF 4 CAK CAD HAF1 HAF2 CONECT CAD 4 CAF CAC HAD1 HAD2 CONECT CAC 4 CAD CAE HAC1 HAC2 CONECT CAE 4 CAC CAJ HAE1 HAE2 CONECT CAJ 3 CAK CAE SAI CONECT SAI 2 CAJ CAM CONECT CAM 3 CAN SAI NAG CONECT NAG 2 CAM CAB CONECT CAB 3 NAG NAH HAB CONECT NAH 3 CAL CAB HAH CONECT HAH 1 NAH CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAB 1 CAB END HET ZYR 24 HETNAM ZYR 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)- HETNAM 2 ZYR ONE FORMUL ZYR C10 H10 N2 O1 S1 RESIDUE ZYS 36 CONECT CAA 4 CAS HAA1 HAA2 HAA3 CONECT CAS 4 CAA CAB CAC NAL CONECT CAB 4 CAS HAB1 HAB2 HAB3 CONECT CAC 4 CAS HAC1 HAC2 HAC3 CONECT NAL 3 CAS CAQ HAL CONECT CAQ 3 NAL SAM NAK CONECT SAM 2 CAQ CAR CONECT NAK 2 CAQ CAO CONECT CAO 3 NAK NAD CAR CONECT NAD 3 CAO HAD1 HAD2 CONECT CAR 3 SAM CAO CAN CONECT CAN 3 CAR OAE CAP CONECT OAE 1 CAN CONECT CAP 3 CAN CAI CAJ CONECT CAI 3 CAP CAG HAI CONECT CAG 3 CAI CAF HAG CONECT CAF 3 CAG CAH HAF CONECT CAH 3 CAF CAJ HAH CONECT CAJ 3 CAP CAH HAJ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAD1 1 NAD CONECT HAD2 1 NAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAL 1 NAL END HET ZYS 36 HETNAM ZYS [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)m HETNAM 2 ZYS ethanone FORMUL ZYS C14 H17 N3 O1 S1 RESIDUE ZYT 24 CONECT CAA 4 SAI HAA1 HAA2 HAA3 CONECT SAI 2 CAA CAL CONECT CAL 3 SAI NAG NAH CONECT NAG 3 CAL CAN HAG CONECT NAH 2 CAL CAM CONECT CAM 3 NAH OAB CAN CONECT OAB 2 CAM HAB CONECT CAN 3 NAG CAM CAC CONECT CAC 4 CAN CAK HAC1 HAC2 CONECT CAK 3 CAC CAF SAJ CONECT CAF 3 CAK CAD HAF CONECT CAD 3 CAF CAE HAD CONECT CAE 3 CAD SAJ HAE CONECT SAJ 2 CAK CAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG 1 NAG CONECT HAB 1 OAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAE 1 CAE END HET ZYT 24 HETNAM ZYT 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol- HETNAM 2 ZYT 4-ol FORMUL ZYT C9 H10 N2 O1 S2 RESIDUE ZYU 26 CONECT CAO 4 CAN N6 HAO1 HAO2 CONECT CAN 4 CAO OAL HAN1 HAN2 CONECT OAL 2 CAN CAK CONECT CAK 4 OAL CAP HAK1 HAK2 CONECT CAP 4 CAK N6 HAP1 HAP2 CONECT C6 3 N1 C5 N6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT N6 3 CAO CAP C6 CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT H2 1 C2 CONECT H9 1 N9 CONECT H8 1 C8 END HET ZYU 26 HETSYN ZYU 4-(9H-PURIN-6-YL)MORPHOLINE HETNAM ZYU 6-MORPHOLIN-4-YL-9H-PURINE FORMUL ZYU C9 H11 N5 O1 RESIDUE ZYV 31 CONECT C5 3 N7 C4 C6 CONECT N7 3 C5 C8 H7 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 CAG CAF CONECT CAG 4 N6 CAP HAG1 HAG2 CONECT CAF 4 N6 CAE HAF1 HAF2 CONECT CAE 4 CAF OAL HAE1 HAE2 CONECT OAL 2 CAE CAP CONECT CAP 4 CAG OAL CAD HAP CONECT CAD 4 CAP NAA HAD1 HAD2 CONECT NAA 3 CAD HAA1 HAA2 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H2 1 C2 CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAP 1 CAP CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET ZYV 31 HETSYN ZYV (4-(9H-PURIN-6-YL)MORPHOLIN-2-YL)METHANAMINE HETNAM ZYV 1-[(2S)-4-(7H-PURIN-6-YL)MORPHOLIN-2-YL]METHANAMINE FORMUL ZYV C10 H14 N6 O1 RESIDUE ZYW 32 CONECT BR 1 CAM CONECT CAM 3 BR CAC CAN CONECT CAC 3 CAM NAJ HAC CONECT NAJ 2 CAC CAP CONECT CAP 3 NAJ NAK CAO CONECT NAK 3 CAP NAI HAK CONECT NAI 2 NAK CAD CONECT CAD 3 NAI CAO HAD CONECT CAO 3 CAP CAD CAN CONECT CAN 3 CAM CAO NAQ CONECT NAQ 3 CAN CAH CAG CONECT CAH 4 NAQ CAR HAH1 HAH2 CONECT CAG 4 NAQ CAF HAG1 HAG2 CONECT CAF 4 CAG OAL HAF1 HAF2 CONECT OAL 2 CAF CAR CONECT CAR 4 CAH OAL CAE HAR CONECT CAE 4 CAR NAA HAE1 HAE2 CONECT NAA 3 CAE HAA1 HAA2 CONECT HAC 1 CAC CONECT HAK 1 NAK CONECT HAD 1 CAD CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAR 1 CAR CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET ZYW 32 HETNAM ZYW 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPH HETNAM 2 ZYW OLIN-2-YL]METHANAMINE FORMUL ZYW C11 H14 Br1 N5 O1 RESIDUE ZYX 25 CONECT C1 3 C2 C6 S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C1 O1 O2 N1 CONECT O1 1 S CONECT O2 1 S CONECT N1 3 S HN11 HN12 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 N2 H81 H82 CONECT N2 3 C8 HN21 HN22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET ZYX 25 HETSYN ZYX P-AMINOETHYL BENZENESULFONAMIDE HETNAM ZYX 4-(2-AMINOETHYL)BENZENESULFONAMIDE FORMUL ZYX C8 H12 N2 O2 S1 RESIDUE ZYY 60 CONECT ND 3 CAD CAX SBH CONECT NE 3 CAQ CAS CBB CONECT NF 3 CAP NAR CAY CONECT NG 3 CAW CBA CBC CONECT CAA 4 CBB HAA HAAA HAAB CONECT CAB 4 CBB HAB HABA HABB CONECT CAC 4 CBC HAC HACA HACB CONECT CAD 4 ND HAD HADA HADB CONECT CAE 4 SBH HAE HAEA HAEB CONECT OAF 1 CAS CONECT OAG 1 CAY CONECT OAH 1 SBH CONECT OAI 1 SBH CONECT OAJ 2 CAV HOAJ CONECT FAK 1 CAT CONECT CAL 3 CAN CAT HAL CONECT CAM 3 CAO CAT HAM CONECT CAN 3 CAL CAU HAN CONECT CAO 3 CAM CAU HAO CONECT CAP 4 NF CAU HAP HAPA CONECT CAQ 4 NE CBC HAQ HAQA CONECT NAR 2 NF CAX CONECT CAS 3 NE OAF CAW CONECT CAT 3 FAK CAL CAM CONECT CAU 3 CAN CAO CAP CONECT CAV 3 OAJ CAW CAZ CONECT CAW 3 NG CAS CAV CONECT CAX 3 ND NAR CBA CONECT CAY 3 NF OAG CAZ CONECT CAZ 3 CAV CAY CBA CONECT CBA 3 NG CAX CAZ CONECT CBB 4 NE CAA CAB HBB CONECT CBC 4 NG CAC CAQ HBC CONECT SBH 4 ND CAE OAH OAI CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HOAJ 1 OAJ CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HBB 1 CBB CONECT HBC 1 CBC END HET ZYY 60 HETNAM ZYY N-[(6S)-2-(4-fluorobenzyl)-10-hydroxy-6-methyl-8-(1-met HETNAM 2 ZYY hylethyl)-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2' HETNAM 3 ZYY :1,5]pyrrolo[2,3-d]pyridazin-4-yl]-N-methylmethanesulfo HETNAM 4 ZYY namide FORMUL ZYY C22 H26 F1 N5 O5 S1 RESIDUE ZYZ 47 CONECT SE 3 C1 O51 O61 CONECT C1 4 SE C2 H1 H1A CONECT N1 3 C9 C11 HN1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT O3 1 C10 CONECT C4 3 C3 C5 H4 CONECT O4 2 C10 C12 CONECT C5 3 C4 C6 C8 CONECT O5 1 C11 CONECT C6 3 C5 C7 H6 CONECT O6 2 C11 C13 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 H8 H8A CONECT C9 4 N1 C8 C10 H9 CONECT C10 3 O3 O4 C9 CONECT C11 3 N1 O5 O6 CONECT C12 4 O4 H12 H12A H12B CONECT C13 4 O6 C14 C15 C16 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 C13 H16 H16A H16B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT O51 2 SE H23 CONECT O61 1 SE CONECT H23 1 O51 END HET ZYZ 47 HETNAM ZYZ (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxo HETNAM 2 ZYZ propyl}phenyl)methaneseleninic acid FORMUL ZYZ C16 H23 N1 O6 Se1 RESIDUE ZZ0 26 CONECT C7 3 C9 C4 H7 CONECT C9 3 C7 C5 H9 CONECT C5 3 C9 CL1 C10 CONECT CL1 1 C5 CONECT C10 3 C5 C8 H10 CONECT C8 3 C10 C4 H8 CONECT C4 3 C7 C8 N1 CONECT N1 3 C4 C1 H1 CONECT C1 3 N1 N2 C2 CONECT N2 2 C1 C11 CONECT C11 3 N2 C12 H11 CONECT C12 3 C11 C6 H12 CONECT C6 3 C12 C2 H6 CONECT C2 3 C1 C6 C3 CONECT C3 3 C2 O2 O1 CONECT O2 1 C3 CONECT O1 2 C3 HA CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H1 1 N1 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H6 1 C6 CONECT HA 1 O1 END HET ZZ0 26 HETSYN ZZ0 2-[(4-CHLOROPHENYL)AMINO]PYRIDINE-3-CARBOXYLIC ACID HETNAM ZZ0 2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID FORMUL ZZ0 C12 H9 Cl1 N2 O2 RESIDUE ZZ1 20 CONECT O8 1 C8 CONECT C8 3 O8 O1 C7 CONECT O1 2 C8 C11 CONECT C11 3 O1 C10 C4 CONECT C10 3 C11 C1 H10 CONECT C1 3 C10 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C11 C3 C5 CONECT C5 3 C4 C6 C7 CONECT C6 4 C5 H6C1 H6C2 H6C3 CONECT C7 3 C8 C5 H7 CONECT H10 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6C3 1 C6 CONECT H7 1 C7 END HET ZZ1 20 HETSYN ZZ1 4-METHYLUMBELLIFERYL HETNAM ZZ1 4-METHYL-2H-CHROMEN-2-ONE FORMUL ZZ1 C10 H8 O2 RESIDUE ZZ2 26 CONECT N2 3 C3 H21N H22N CONECT C3 3 N2 N3 N1 CONECT N3 2 C3 C4 CONECT C4 3 N3 C5 O1 CONECT C5 3 C4 C2 H5 CONECT C2 3 C5 C1 N1 CONECT C1 4 C2 H11C H12C H13C CONECT N1 2 C3 C2 CONECT O1 2 C4 C6 CONECT C6 4 O1 C7 H61C H62C CONECT C7 4 C6 O2 H71C H72C CONECT O2 2 C7 C8 CONECT C8 4 O2 H81C H82C H83C CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H5 1 C5 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 END HET ZZ2 26 HETSYN ZZ2 4-(2-methoxy-ethoxy)-6-methyl-pyrimidine-2-ylamine HETNAM ZZ2 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine FORMUL ZZ2 C8 H13 N3 O2 RESIDUE ZZ3 18 CONECT N5 3 C2 H51N H52N CONECT C2 3 N5 N4 N1 CONECT N4 2 C2 C4 CONECT N1 2 C2 C3 CONECT C3 3 N1 C8 N3 CONECT C8 4 C3 H81C H82C H83C CONECT N3 2 C3 C4 CONECT C4 3 N4 N3 S1 CONECT S1 2 C4 C6 CONECT C6 4 S1 H61C H62C H63C CONECT H51N 1 N5 CONECT H52N 1 N5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 END HET ZZ3 18 HETNAM ZZ3 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE FORMUL ZZ3 C5 H8 N4 S1 RESIDUE ZZ4 34 CONECT CL1 1 C2 CONECT C2 3 CL1 C1 C3 CONECT C1 3 C2 C5 H1 CONECT C5 3 C1 C6 H5 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 CL2 C6 CONECT CL2 1 C4 CONECT C6 3 C5 C4 C7 CONECT C7 3 C6 N1 C9 CONECT N1 2 C7 C8 CONECT C9 3 C7 C10 N4 CONECT C10 3 C9 N3 H10 CONECT N3 2 C10 C8 CONECT C8 3 N1 N3 N2 CONECT N2 3 C8 H21N H22N CONECT N4 2 C9 N5 CONECT N5 2 N4 C13 CONECT C13 3 N5 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C11 3 C16 C12 H11 CONECT C12 3 C13 C11 H12 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H11 1 C11 END HET ZZ4 34 HETSYN ZZ4 4-(2,4-DICHLORO-PHEYL)-5-PHENYLAZO-PYRIMIDIN-2YLAMINE HETNAM ZZ4 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-ami HETNAM 2 ZZ4 ne FORMUL ZZ4 C16 H11 Cl2 N5 RESIDUE ZZ5 40 CONECT N19 1 C14 CONECT C14 2 N19 C6 CONECT C6 3 C14 C13 C2 CONECT C13 3 C6 N18 N8 CONECT N18 3 C13 H181 H182 CONECT N8 2 C13 C3 CONECT C3 3 N8 S7 C1 CONECT S7 2 C3 C9 CONECT C9 3 S7 C15 C4 CONECT C15 3 C9 N20 O21 CONECT N20 3 C15 H201 H202 CONECT O21 1 C15 CONECT C4 3 C9 N10 C1 CONECT N10 3 C4 H101 H102 CONECT C1 3 C3 C4 C2 CONECT C2 3 C6 C1 C5 CONECT C5 3 C2 C12 C11 CONECT C12 3 C5 C17 H12 CONECT C17 3 C12 C22 H17 CONECT C11 3 C5 C16 H11 CONECT C16 3 C11 C22 H16 CONECT C22 3 C17 C16 O23 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H201 1 N20 CONECT H202 1 N20 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET ZZ5 40 HETNAM ZZ5 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRI HETNAM 2 ZZ5 DINE-2-CARBOXAMIDE FORMUL ZZ5 C17 H15 N5 O2 S1 RESIDUE ZZ6 35 CONECT CL2 1 C21 CONECT C21 3 CL2 C20 C11 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 CL1 C18 CONECT CL1 1 C19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C11 H17 CONECT C11 3 C21 C17 C2 CONECT C2 3 C11 N1 C6 CONECT N1 2 C2 C4 CONECT C4 3 N1 N10 N3 CONECT N10 3 C4 H101 H102 CONECT N3 2 C4 C5 CONECT C5 3 N3 S9 C6 CONECT S9 2 C5 C8 CONECT C6 3 C2 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 S9 C7 C12 CONECT C12 3 C8 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 H14 CONECT C15 4 N14 C16 H151 H152 CONECT C16 4 C15 H161 H162 H163 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H7 1 C7 CONECT H14 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 END HET ZZ6 35 HETNAM ZZ6 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRI HETNAM 2 ZZ6 MIDINE-6-CARBOXAMIDE FORMUL ZZ6 C15 H12 Cl2 N4 O1 S1 RESIDUE ZZ7 46 CONECT O1 1 C2 CONECT C2 3 O1 O2 C12 CONECT O2 2 C2 H2 CONECT C12 4 C2 C6 N3 H12 CONECT C6 4 C12 C1 C16 S1 CONECT C1 4 C6 H11C H12C H13C CONECT C16 4 C6 H161 H162 H163 CONECT S1 2 C6 C13 CONECT N3 3 C12 C13 H3 CONECT C13 4 S1 N3 C14 H13 CONECT C14 4 C13 C15 N1 H14 CONECT C15 3 C14 O4 OXT CONECT O4 1 C15 CONECT N1 3 C14 C3 H1 CONECT C3 3 N1 O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 N2 C5 H4 CONECT N2 3 C4 H21N H22N CONECT C5 3 C4 C7 C11 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 H11 CONECT OXT 2 C15 HXT CONECT H2 1 O2 CONECT H12 1 C12 CONECT H3 1 N3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H1 1 N1 CONECT HXT 1 OXT CONECT H4 1 C4 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET ZZ7 46 HETSYN ZZ7 AMPICILLIN (open form) HETNAM ZZ7 (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(car HETNAM 2 ZZ7 boxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic HETNAM 3 ZZ7 acid FORMUL ZZ7 C16 H21 N3 O5 S1 RESIDUE ZZ8 22 CONECT O21 1 C8 CONECT C8 3 O21 C11 N7 CONECT C11 4 C8 H111 H112 H113 CONECT N7 3 C8 C6 H7 CONECT C6 3 N7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 C10 CONECT C10 3 C5 O12 O13 CONECT O12 1 C10 CONECT O13 2 C10 H13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H7 1 N7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 O13 END HET ZZ8 22 HETSYN ZZ8 N-ACETYLANTHRANILATE HETNAM ZZ8 2-(ACETYLAMINO)BENZOIC ACID FORMUL ZZ8 C9 H9 N1 O3 RESIDUE ZZ9 71 CONECT CAA 4 CAJ HAA HAAA HAAB CONECT CAJ 4 CAA CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAZ HAR HARA CONECT CAZ 4 CAR OAC OAX HAZ CONECT OAC 2 CAZ H35 CONECT OAX 2 CAZ PBI CONECT PBI 4 OAX OAG OAD O5' CONECT OAG 2 PBI H36 CONECT OAD 1 PBI CONECT O5' 2 PBI C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 HN6 HN6A CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAZ 1 CAZ CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H35 1 OAC CONECT H36 1 OAG END HET ZZ9 71 HETNAM ZZ9 5'-O-[(S)-hydroxy{[(1R)-1-hydroxyundecyl]oxy}phosphoryl HETNAM 2 ZZ9 ]adenosine FORMUL ZZ9 C21 H36 N5 O8 P1 RESIDUE ZZA 22 CONECT O1 2 C2 H1 CONECT C2 3 O1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C8 CONECT C5 3 C4 N6 H5 CONECT N6 2 C5 N7 CONECT N7 3 N6 C8 C9 CONECT C8 3 C4 N7 H8 CONECT C9 3 N7 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 O1 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET ZZA 22 HETNAM ZZA 1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID FORMUL ZZA C10 H8 N2 O2 RESIDUE ZZB 58 CONECT CB 4 CG O1 HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 B CONECT CE1 3 CD1 CZ F CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 ND CONECT P 4 O1P O2P O3P O5' CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' B CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' B CONECT C1' 4 N9 O4' C2' H1' CONECT F 1 CE1 CONECT O1 2 CB B CONECT B 4 CD2 O3' O2' O1 CONECT CF 4 CK HF HFA HFB CONECT CK 4 CF ND HK HKA CONECT ND 3 CZ CK HND CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HE2 1 CE2 CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT HF 1 CF CONECT HFA 1 CF CONECT HFB 1 CF CONECT HK 1 CK CONECT HKA 1 CK CONECT HND 1 ND CONECT H1P 1 O1P CONECT H2P 1 O2P END HET ZZB 58 HETNAM ZZB [(1S,3S,5R,6R,8R)-6-(6-AMINOPURIN-9-YL)-4'-ETHYLAMINO-3 HETNAM 2 ZZB '-FLUORO-SPIRO[2,4,7-TRIOXA-3-BORANUIDABICYCLO[3.3.0]OC HETNAM 3 ZZB TANE-3,7'-8-OXA-7-BORANUIDABICYCLO[4.3.0]NONA-1,3,5-TRI HETNAM 4 ZZB ENE]-8-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL ZZB C19 H22 B1 F1 N6 O8 P1 1- RESIDUE ZZC 56 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O5'A O1B O2B O3A CONECT C1'A 4 C2'A H1'A H1'B H1'C CONECT C2'A 3 C1'A C3'A O2'A CONECT C3'A 4 C2'A C4'A O3'A H3'A CONECT C4'A 4 C3'A C5'A O4'A H4'A CONECT C5'A 4 C4'A O5'A H5'A H5'B CONECT O2'A 1 C2'A CONECT O3'A 2 C3'A H3'B CONECT O4'A 2 C4'A H4'B CONECT O5'A 2 PB C5'A CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 1 PA CONECT O1B 1 PB CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 1 PA CONECT O2B 1 PB CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'C CONECT O5' 2 PA C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1'A 1 C1'A CONECT H1'B 1 C1'A CONECT H1'C 1 C1'A CONECT H3'A 1 C3'A CONECT H4'A 1 C4'A CONECT H5'A 1 C5'A CONECT H5'B 1 C5'A CONECT H3'B 1 O3'A CONECT H4'B 1 O4'A CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'C 1 C5' END HET ZZC 56 HETNAM ZZC [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOL HETNAM 2 ZZC AN-2-YL]METHYL [[(2R,3R)-2,3-DIHYDROXY-4-OXO-PENTOXY]-O HETNAM 3 ZZC XIDO-PHOSPHORYL] PHOSPHATE FORMUL ZZC C15 H21 N5 O13 P2 2- RESIDUE ZZD 47 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB1C HB2C CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT SG 2 CB CAZ CONECT CAM 3 CAG CAV HAM CONECT CAG 3 CAM CAD HAG CONECT CAD 3 CAG CAH HAD CONECT CAH 3 CAD CAN HAH CONECT CAN 3 CAH CAV HAN CONECT CAV 3 CAM CAN CAZ CONECT CAZ 4 SG CAV CAX CAW CONECT CAX 3 CAZ CAQ CAR CONECT CAQ 3 CAX CAK HAQ CONECT CAK 3 CAQ CAF HAK CONECT CAF 3 CAK CAL HAF CONECT CAL 3 CAF CAR HAL CONECT CAR 3 CAX CAL HAR CONECT CAW 3 CAZ CAO CAP CONECT CAO 3 CAW CAI HAO CONECT CAI 3 CAO CAE HAI CONECT CAE 3 CAI CAJ HAE CONECT CAJ 3 CAE CAP HAJ CONECT CAP 3 CAW CAJ HAP CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HXT 1 OXT CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAN 1 CAN CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAL 1 CAL CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAJ 1 CAJ END HET ZZD 47 HETNAM ZZD S-TRITYL-L-CYSTEINE FORMUL ZZD C22 H21 N1 O2 S1 RESIDUE ZZE 41 CONECT C1 3 C2 C3 O4 CONECT C2 3 C1 N5 C6 CONECT C3 3 C1 N7 C8 CONECT O4 2 C1 C9 CONECT N5 3 C2 N7 C10 CONECT C6 4 C2 C11 H61C H62C CONECT N7 2 C3 N5 CONECT C8 4 C3 C12 H81C H82C CONECT C9 3 O4 C13 C14 CONECT C10 4 N5 C15 H101 H102 CONECT C11 4 C6 H111 H112 H113 CONECT C12 4 C8 H121 H122 H123 CONECT C13 3 C9 C16 H13 CONECT C14 3 C9 C17 H14 CONECT C15 4 C10 O18 H151 H152 CONECT C16 3 C13 C19 C20 CONECT C17 3 C14 C19 C21 CONECT O18 2 C15 H18 CONECT C19 3 C16 C17 H19 CONECT C20 2 C16 N22 CONECT C21 2 C17 N23 CONECT N22 1 C20 CONECT N23 1 C21 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H18 1 O18 CONECT H19 1 C19 END HET ZZE 41 HETNAM ZZE 5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy} HETNAM 2 ZZE benzene-1,3-dicarbonitrile FORMUL ZZE C17 H18 N4 O2 RESIDUE ZZF 44 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 C3 N7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O9 CONECT C6 3 C5 N7 C8 CONECT N7 2 C2 C6 CONECT C8 4 C6 H81C H82C H83C CONECT O9 2 C5 C10 CONECT C10 3 O9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 H12 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 N16 CONECT C15 3 C10 C14 H15 CONECT N16 3 C14 C17 H16 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S23 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT S23 4 C20 O24 O25 N26 CONECT O24 1 S23 CONECT O25 1 S23 CONECT N26 3 S23 H261 H262 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H16 1 N16 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H261 1 N26 CONECT H262 1 N26 END HET ZZF 44 HETNAM ZZF 4-({4-[(2,6-DIMETHYLPYRIDIN-3-YL)OXY]PYRIDIN-2-YL}AMINO HETNAM 2 ZZF )BENZENESULFONAMIDE FORMUL ZZF C18 H18 N4 O3 S1 RESIDUE ZZG 60 CONECT C1 4 O2 H11C H12C H13C CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C32 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C28 CONECT N6 3 C5 C7 H6 CONECT C7 3 N6 C8 N27 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 O10 C25 CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 C18 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H141 H142 H143 CONECT C15 3 C13 C16 N17 CONECT C16 4 C15 H161 H162 H163 CONECT N17 2 C15 C18 CONECT C18 3 C11 N17 C19 CONECT C19 3 C18 C20 N24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C19 C23 CONECT C25 3 C9 C26 H25 CONECT C26 3 C25 N27 H26 CONECT N27 2 C7 C26 CONECT C28 3 C5 C29 H28 CONECT C29 3 C28 O30 C32 CONECT O30 2 C29 C31 CONECT C31 4 O30 H311 H312 H313 CONECT C32 3 C3 C29 O33 CONECT O33 2 C32 C34 CONECT C34 4 O33 H341 H342 H343 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H4 1 C4 CONECT H6 1 N6 CONECT H28 1 C28 CONECT H8 1 C8 CONECT H25 1 C25 CONECT H12 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET ZZG 60 HETNAM ZZG 4-[(5,6-DIMETHYL-2,2'-BIPYRIDIN-3-YL)OXY]-N-(3,4,5-TRIM HETNAM 2 ZZG ETHOXYPHENYL)PYRIDIN-2-AMINE FORMUL ZZG C26 H26 N4 O4 RESIDUE ZZH 45 CONECT CAK 3 CAG CAW HAK CONECT CAG 3 CAK CAD HAG CONECT CAD 3 CAG CAH HAD CONECT CAH 3 CAD CAL HAH CONECT CAL 3 CAH CAW HAL CONECT CAW 3 CAK CAL CAR CONECT CAR 4 CAW CAY HAR HARA CONECT CAY 4 CAR CAT OAS HAY CONECT CAT 3 CAY OAB OAA CONECT OAB 2 CAT HOAB CONECT OAA 1 CAT CONECT OAS 2 CAY CAX CONECT CAX 3 OAS CAP CAO CONECT CAP 3 CAX CAN HAP CONECT CAN 3 CAP CAV HAN CONECT CAO 3 CAX CAM HAO CONECT CAM 3 CAO CAV HAM CONECT CAV 3 CAN CAM CAQ CONECT CAQ 4 CAV CAU HAQ HAQA CONECT CAU 3 CAQ CAI CAJ CONECT CAI 3 CAU CAE HAI CONECT CAE 3 CAI CAC HAE CONECT CAC 3 CAE CAF HAC CONECT CAF 3 CAC CAJ HAF CONECT CAJ 3 CAU CAF HAJ CONECT HAK 1 CAK CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAY 1 CAY CONECT HOAB 1 OAB CONECT HAP 1 CAP CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAF 1 CAF CONECT HAJ 1 CAJ END HET ZZH 45 HETNAM ZZH (2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid FORMUL ZZH C22 H20 O3 RESIDUE ZZI 36 CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAB 4 CAA CAC HAB1 HAB2 CONECT CAC 4 CAB NAH HAC1 HAC2 CONECT NAH 3 CAC CAG CAI CONECT CAG 4 NAH CAF HAG1 HAG2 CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF HAE1 HAE2 HAE3 CONECT CAI 3 NAH OAD CAJ CONECT OAD 1 CAI CONECT CAJ 4 CAI OAN CAK HAJ CONECT OAN 2 CAJ HAN CONECT CAK 4 CAJ OAO CAL HAK CONECT OAO 2 CAK HAO CONECT CAL 4 CAK OAM HAL1 HAL2 CONECT OAM 2 CAL HAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAJ 1 CAJ CONECT HAN 1 OAN CONECT HAK 1 CAK CONECT HAO 1 OAO CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM 1 OAM END HET ZZI 36 HETNAM ZZI (2R,3R)-2,3,4-TRIHYDROXY-N,N-DIPROPYLBUTANAMIDE FORMUL ZZI C10 H21 N1 O4 RESIDUE ZZJ 17 CONECT N 3 CA CM H CONECT CA 4 N C CB HA CONECT C 3 CA O NXT CONECT O 1 C CONECT CB 4 CA HB1C HB2C HB3C CONECT CM 4 N HM1C HM2C HM3C CONECT NXT 3 C HXT1 HXT2 CONECT H 1 N CONECT HA 1 CA CONECT HM1C 1 CM CONECT HM2C 1 CM CONECT HM3C 1 CM CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT HXT1 1 NXT CONECT HXT2 1 NXT END HET ZZJ 17 HETNAM ZZJ N^2^-methyl-L-alaninamide FORMUL ZZJ C4 H10 N2 O1 RESIDUE ZZK 40 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 O03 C04 CONECT O03 1 C02 CONECT C04 3 C02 C05 C25 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 C24 CONECT C08 3 C07 C09 C22 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 C20 CONECT C11 3 C10 C12 C19 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 O16 C19 CONECT O16 2 C15 C17 CONECT C17 4 O16 O18 H171 H172 CONECT O18 2 C17 C19 CONECT C19 3 C11 C15 O18 CONECT C20 3 C10 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 C08 N21 N23 CONECT N23 3 C22 H231 H232 CONECT C24 3 C07 C25 H24 CONECT C25 3 C04 C24 H25 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H05 1 C05 CONECT H25 1 C25 CONECT H06 1 C06 CONECT H24 1 C24 CONECT H09 1 C09 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H231 1 N23 CONECT H232 1 N23 END HET ZZK 40 HETNAM ZZK 4-[2-AMINO-5-(1,3-BENZODIOXOL-4-YL)PYRIDIN-3-YL]BENZAMI HETNAM 2 ZZK DE FORMUL ZZK C19 H15 N3 O3 RESIDUE ZZL 49 CONECT C13 4 C12 N14 H131 H132 CONECT C15 3 C24 N14 C16 CONECT C17 3 C16 F18 C19 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C16 F23 CONECT C24 3 C15 C25 C30 CONECT C26 3 C28 C25 CL1 CONECT C28 3 C26 C29 H28 CONECT O01 1 C02 CONECT C02 3 O01 O03 C04 CONECT O03 2 C02 H03 CONECT C04 3 C02 C05 C34 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 N08 C33 CONECT N08 3 C07 C09 H08 CONECT C09 3 N08 N10 N32 CONECT N10 2 C09 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C13 C11 C31 CONECT N14 2 C13 C15 CONECT C16 3 C15 C17 C22 CONECT F18 1 C17 CONECT C19 3 C17 C20 H19 CONECT F23 1 C22 CONECT C25 3 C24 C26 H25 CONECT CL1 1 C26 CONECT C29 3 C28 C30 H29 CONECT C30 3 C24 C29 C31 CONECT C31 3 C12 C30 N32 CONECT N32 2 C09 C31 CONECT C33 3 C07 C34 H33 CONECT C34 3 C04 C33 H34 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H03 1 O03 CONECT H05 1 C05 CONECT H34 1 C34 CONECT H06 1 C06 CONECT H08 1 N08 CONECT H33 1 C33 CONECT H11 1 C11 END HET ZZL 49 HETNAM ZZL 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][ HETNAM 2 ZZL 2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID FORMUL ZZL C25 H15 Cl1 F2 N4 O2 RESIDUE ZZM 35 CONECT CAA 4 CAB HAA1 HAA2 HAA3 CONECT CAB 4 CAA CAC NAE HAB CONECT CAC 4 CAB HAC1 HAC2 HAC3 CONECT NAE 3 CAB NAD C6 CONECT NAD 2 NAE CAI CONECT C6 3 NAE N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 NAN C5 CONECT NAN 3 C4 HAN1 HAN2 CONECT C5 3 C6 C4 CAI CONECT CAI 3 NAD C5 CAM CONECT CAM 2 CAI CAO CONECT CAO 2 CAM CAP CONECT CAP 3 CAO CAQ CAS CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAU HAR CONECT CAU 3 CAR NAT HAU CONECT NAT 2 CAU CAS CONECT CAS 3 CAP NAT HAS CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT H2 1 C2 CONECT HAN1 1 NAN CONECT HAN2 1 NAN CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAR 1 CAR CONECT HAU 1 CAU END HET ZZM 35 HETNAM ZZM 1-(1-METHYLETHYL)-3-(PYRIDIN-3-YLETHYNYL)-1H-PYRAZOLO[3 HETNAM 2 ZZM ,4-D]PYRIMIDIN-4-AMINE FORMUL ZZM C15 H14 N6 RESIDUE ZZN 60 CONECT CAT 4 CAP HAT1 HAT2 HAT3 CONECT CAP 3 CAT CAQ CAH CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAJ HAR CONECT CAJ 3 CAR CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAP CAI NAG CONECT NAG 3 CAH CAF CAO CONECT CAF 3 NAG OAB CAE CONECT OAB 1 CAF CONECT CAE 3 CAF CAD CAM CONECT CAD 3 CAE CAA CAC CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAC CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAE CAL NAN CONECT NAN 2 CAM CAO CONECT CAO 3 NAG NAN CAS CONECT CAS 4 CAO NAV HAS1 HAS2 CONECT NAV 3 CAS NAU C6 CONECT NAU 2 NAV CBD CONECT C6 3 NAV N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 NBK C5 CONECT NBK 3 C4 HBK1 HBK2 CONECT C5 3 C6 C4 CBD CONECT CBD 3 NAU C5 CBC CONECT CBC 3 CBD CBB CBJ CONECT CBB 3 CBC CBA HBB CONECT CBJ 3 CBC CBI HBJ CONECT CBI 3 CBJ F CBH CONECT F 1 CBI CONECT CBH 3 CBI CBA HBH CONECT CBA 3 CBB CBH OAZ CONECT OAZ 2 CBA HAZ CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H2 1 C2 CONECT HBK1 1 NBK CONECT HBK2 1 NBK CONECT HBB 1 CBB CONECT HBJ 1 CBJ CONECT HBH 1 CBH CONECT HAZ 1 OAZ END HET ZZN 60 HETNAM ZZN 2-{[4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3, HETNAM 2 ZZN 4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)q HETNAM 3 ZZN uinazolin-4(3H)-one FORMUL ZZN C28 H22 F1 N7 O2 RESIDUE ZZO 60 CONECT CAT 4 CAL HAT1 HAT2 HAT3 CONECT CAL 3 CAT CAM CAK CONECT CAM 3 CAL CAE HAM CONECT CAE 3 CAM CAD HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAL CAC NAJ CONECT NAJ 3 CAK CAI CAR CONECT CAI 3 NAJ OAB CAH CONECT OAB 1 CAI CONECT CAH 3 CAI CAG CAP CONECT CAG 3 CAH CAA CAF CONECT CAA 4 CAG HAA1 HAA2 HAA3 CONECT CAF 3 CAG CAN HAF CONECT CAN 3 CAF CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAH CAO NAQ CONECT NAQ 2 CAP CAR CONECT CAR 3 NAJ NAQ CAS CONECT CAS 4 CAR NAV HAS1 HAS2 CONECT NAV 3 CAS NAU C6 CONECT NAU 2 NAV CAZ CONECT C6 3 NAV N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 NBG C5 CONECT NBG 3 C4 HBG1 HBG2 CONECT C5 3 C6 C4 CAZ CONECT CAZ 3 NAU C5 CBE CONECT CBE 3 CAZ CBD CBF CONECT CBD 3 CBE CBH HBD CONECT CBH 3 CBD F CBI CONECT F 1 CBH CONECT CBI 3 CBH OBL CBJ CONECT OBL 2 CBI HBL CONECT CBJ 3 CBI CBF HBJ CONECT CBF 3 CBE CBJ HBF CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT CONECT HAM 1 CAM CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAF 1 CAF CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H2 1 C2 CONECT HBG1 1 NBG CONECT HBG2 1 NBG CONECT HBD 1 CBD CONECT HBF 1 CBF CONECT HBL 1 OBL CONECT HBJ 1 CBJ END HET ZZO 60 HETNAM ZZO 2-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazolo[3, HETNAM 2 ZZO 4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)q HETNAM 3 ZZO uinazolin-4(3H)-one FORMUL ZZO C28 H22 F1 N7 O2 RESIDUE ZZP 51 CONECT CAY 4 OBE HAY1 HAY2 HAY3 CONECT OBE 2 CAY CAK CONECT CAK 3 OBE CBF CAW CONECT CBF 3 CAK CAZ HBF CONECT CAW 3 CAK CBB HAW CONECT CBB 3 CAW OBC CBA CONECT OBC 2 CBB CBD CONECT CBD 4 OBC HBD1 HBD2 HBD3 CONECT CBA 4 CBB CAZ HBA1 HBA2 CONECT CAZ 3 CBF CBA NAX CONECT NAX 2 CAZ CAR CONECT CAR 3 NAX NAS CAM CONECT NAS 2 CAR CAT CONECT CAT 3 NAS CAU CAO CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAQ HAV CONECT CAQ 3 CAV CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAT CAP NAN CONECT NAN 2 CAO CAM CONECT CAM 3 CAR NAN NAL CONECT NAL 3 CAM SAI HAL CONECT SAI 4 NAL OAJ OAH CAG CONECT OAJ 1 SAI CONECT OAH 1 SAI CONECT CAG 3 SAI CAF CAD CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF CAB HAE CONECT CAB 3 CAE FAA CAC CONECT FAA 1 CAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAG CAC HAD CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY CONECT HBF 1 CBF CONECT HAW 1 CAW CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBD3 1 CBD CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAL 1 NAL CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAC 1 CAC END HET ZZP 51 HETNAM ZZP N-(3-{[(1Z)-3,5-DIMETHOXYCYCLOHEXA-2,4-DIEN-1-YLIDENE]A HETNAM 2 ZZP MINO}QUINOXALIN-2-YL)-4-FLUOROBENZENESULFONAMIDE FORMUL ZZP C22 H19 F1 N4 O4 S1 RESIDUE ZZQ 57 CONECT CBC 4 OBB HBC1 HBC2 HBC3 CONECT OBB 2 CBC CBG CONECT CBG 3 OBB CBH CBF CONECT CBH 3 CBG CBE HBH CONECT CBE 3 CBH CBD HBE CONECT CBD 3 CBE CAU HBD CONECT CAU 3 CBD CBF HAU CONECT CBF 3 CBG CAU NAT CONECT NAT 3 CBF CAS CAF CONECT CAS 3 NAT OBA CAR CONECT OBA 1 CAS CONECT CAR 3 CAS CAQ CAD CONECT CAQ 4 CAR CAP HAQ1 HAQ2 CONECT CAP 4 CAQ CAB HAP1 HAP2 CONECT CAB 4 CAP CAC HAB1 HAB2 CONECT CAC 4 CAB CAD HAC1 HAC2 CONECT CAD 3 CAR CAC NAE CONECT NAE 2 CAD CAF CONECT CAF 3 NAT NAE SAG CONECT SAG 2 CAF CAH CONECT CAH 4 SAG CAI HAH1 HAH2 CONECT CAI 3 CAH OAA NAJ CONECT OAA 1 CAI CONECT NAJ 3 CAI CAK HAJ CONECT CAK 3 NAJ CAL CAV CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL NAN CAX CONECT NAN 2 CAM CAO CONECT CAO 3 NAN CAZ HAO CONECT CAZ 3 CAO NAY HAZ CONECT NAY 2 CAZ CAX CONECT CAX 3 CAM NAY CAW CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAK CAW HAV CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBC3 1 CBC CONECT HBH 1 CBH CONECT HBE 1 CBE CONECT HBD 1 CBD CONECT HAU 1 CAU CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAJ 1 NAJ CONECT HAL 1 CAL CONECT HAV 1 CAV CONECT HAO 1 CAO CONECT HAZ 1 CAZ CONECT HAW 1 CAW END HET ZZQ 57 HETNAM ZZQ 2-{[3-(2-METHOXYPHENYL)-4-OXO-3,4,5,6,7,8-HEXAHYDROQUIN HETNAM 2 ZZQ AZOLIN-2-YL]SULFANYL}-N-QUINOXALIN-6-YLACETAMIDE FORMUL ZZQ C25 H23 N5 O3 S1 RESIDUE ZZR 16 CONECT NAC 2 NAF CAH CONECT NAF 3 NAC CAI HAF CONECT CAI 3 NAF NAD NAJ CONECT NAD 2 CAI CAG CONECT CAG 3 NAD NAA NAE CONECT NAA 3 CAG HAA1 HAA2 CONECT NAE 3 CAG NAJ HAE CONECT NAJ 3 CAI NAE CAH CONECT CAH 3 NAC NAJ NAB CONECT NAB 3 CAH HAB1 HAB2 CONECT HAF 1 NAF CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAE 1 NAE CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET ZZR 16 HETNAM ZZR 3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]tri HETNAM 2 ZZR azol-4-ium FORMUL ZZR C3 H6 N7 1+ RESIDUE ZZS 13 CONECT NAA 3 CAG HAA1 HAA2 CONECT CAG 3 NAA NAF NAD CONECT NAF 2 CAG CAH CONECT NAD 2 CAG CAC CONECT CAC 3 NAD NAE HAC CONECT NAE 2 CAC CAH CONECT CAH 3 NAF NAE NAB CONECT NAB 3 CAH HAB1 HAB2 CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAC 1 CAC CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET ZZS 13 HETNAM ZZS 1,3,5-TRIAZINE-2,4-DIAMINE FORMUL ZZS C3 H5 N5 RESIDUE ZZT 21 CONECT N1 3 C2 H11N H12N CONECT C2 3 N1 C3 C8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 4 C4 H51C H52C H53C CONECT C6 3 C4 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C2 C7 O9 CONECT O9 2 C8 C10 CONECT C10 4 O9 H101 H102 H103 CONECT H11N 1 N1 CONECT H12N 1 N1 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET ZZT 21 HETNAM ZZT 2-METHOXY-5-METHYLANILINE FORMUL ZZT C8 H11 N1 O1 RESIDUE ZZU 27 CONECT OXT 1 C CONECT C 3 OXT O CA CONECT O 2 C H CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA OB CG HB CONECT OB 2 CB HC CONECT CG 4 CB CD HG1C HG2C CONECT CD 4 CG NE HD1C HD2C CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ HH2 CONECT NH1 3 CZ HH11 HH12 CONECT H 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB 1 CB CONECT HC 1 OB CONECT HG1C 1 CG CONECT HG2C 1 CG CONECT HD1C 1 CD CONECT HD2C 1 CD CONECT HE 1 NE CONECT HH2 1 NH2 CONECT HH11 1 NH1 CONECT HH12 1 NH1 END HET ZZU 27 HETNAM ZZU (2S,3S)-3-HYDROXYARGININE FORMUL ZZU C6 H14 N4 O3 RESIDUE ZZV 47 CONECT CAA 4 NBA HAA HAAA HAAB CONECT CAB 4 SBC HAB HABA HABB CONECT OAC 1 CAR CONECT OAD 1 SBC CONECT OAE 1 SBC CONECT OAF 2 CAU HOAF CONECT FAG 1 CAS CONECT CAH 3 CAI CAN HAH CONECT CAI 3 CAH NAQ HAI CONECT CAJ 3 CAL CAS HAJ CONECT CAK 3 CAM CAS HAK CONECT CAL 3 CAJ CAT HAL CONECT CAM 3 CAK CAT HAM CONECT CAN 3 CAH CAY HAN CONECT CAO 4 CAT NBB HAO HAOA CONECT CAP 4 CAV NBB HAP H18 CONECT NAQ 2 CAI CAZ CONECT CAR 3 OAC CAW NBB CONECT CAS 3 FAG CAJ CAK CONECT CAT 3 CAL CAM CAO CONECT CAU 3 OAF CAW CAZ CONECT CAV 3 CAP CAW CAX CONECT CAW 3 CAR CAU CAV CONECT CAX 3 CAV CAY NBA CONECT CAY 3 CAN CAX CAZ CONECT CAZ 3 NAQ CAU CAY CONECT NBA 3 CAA CAX SBC CONECT NBB 3 CAO CAP CAR CONECT SBC 4 CAB OAD OAE NBA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAF 1 OAF CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT H18 1 CAP END HET ZZV 47 HETNAM ZZV N-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-py HETNAM 2 ZZV rrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide FORMUL ZZV C20 H18 F1 N3 O4 S1 RESIDUE ZZW 39 CONECT OAA 1 CAQ CONECT OAB 2 NAP HOAB CONECT FAC 1 CAR CONECT CAD 3 CAE CAJ HAD CONECT CAE 3 CAD CAK HAE CONECT CAF 3 CAH CAR HAF CONECT CAG 3 CAI CAR HAG CONECT CAH 3 CAF CAS HAH CONECT CAI 3 CAG CAS HAI CONECT CAJ 3 CAD CAU HAJ CONECT CAK 3 CAE CAW HAK CONECT CAL 3 NAO CAX HAL CONECT CAM 3 CAT CAV HAM CONECT CAN 4 CAS NAY HAN HANA CONECT NAO 2 CAL CAT CONECT NAP 3 OAB CAQ HNAP CONECT CAQ 3 OAA NAP CAT CONECT CAR 3 FAC CAF CAG CONECT CAS 3 CAH CAI CAN CONECT CAT 3 CAM NAO CAQ CONECT CAU 3 CAJ CAV CAW CONECT CAV 3 CAM CAU CAX CONECT CAW 3 CAK CAU NAY CONECT CAX 3 CAL CAV NAY CONECT NAY 3 CAN CAW CAX CONECT HOAB 1 OAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAP 1 NAP END HET ZZW 39 HETNAM ZZW 9-(4-fluorobenzyl)-N-hydroxy-9H-beta-carboline-3-carbox HETNAM 2 ZZW amide FORMUL ZZW C19 H14 F1 N3 O2 RESIDUE ZZX 53 CONECT CAA 4 CAM HAA HAAA HAAB CONECT CAB 4 NAQ HAB HABA HABB CONECT CAC 4 CBC HAC HACA HACB CONECT OAD 1 CAR CONECT OAE 1 CAS CONECT OAF 1 CAZ CONECT OAG 2 CAW HOAG CONECT FAH 1 CAT CONECT CLAI 1 CAV CONECT CAJ 3 CAK CAT HAJ CONECT CAK 3 CAJ CAU HAK CONECT CAL 3 CAU CAV HAL CONECT CAM 4 CAA NBD HAM HAMA CONECT CAN 4 CAU NBE HAN HANA CONECT CAO 4 CBC NBD HAO HAOA CONECT NAP 2 CAX NBE CONECT NAQ 3 CAB CAR HNAQ CONECT CAR 3 OAD NAQ CAX CONECT CAS 3 OAE CAY NBD CONECT CAT 3 FAH CAJ CAV CONECT CAU 3 CAK CAL CAN CONECT CAV 3 CLAI CAL CAT CONECT CAW 3 OAG CAY CBA CONECT CAX 3 NAP CAR CBB CONECT CAY 3 CAS CAW NBF CONECT CAZ 3 OAF CBA NBE CONECT CBA 3 CAW CAZ CBB CONECT CBB 3 CAX CBA NBF CONECT CBC 4 CAC CAO NBF HBC CONECT NBD 3 CAM CAO CAS CONECT NBE 3 CAN NAP CAZ CONECT NBF 3 CAY CBB CBC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAG 1 OAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HNAQ 1 NAQ CONECT HBC 1 CBC END HET ZZX 53 HETNAM ZZX (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N,6 HETNAM 2 ZZX -dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2' HETNAM 3 ZZX :1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide FORMUL ZZX C21 H21 Cl1 F1 N5 O4 RESIDUE ZZY 34 CONECT O11 1 C10 CONECT C10 3 O11 N12 C5 CONECT N12 3 C10 H121 H122 CONECT C5 3 C10 C3 C6 CONECT C3 3 C5 C1 H3 CONECT C1 3 C3 C2 N9 CONECT C6 3 C5 N4 H6 CONECT N4 2 C6 C2 CONECT C2 3 C1 N4 C8 CONECT C8 3 C2 C7 H8 CONECT C7 3 C8 N9 H7 CONECT N9 3 C1 C7 S13 CONECT S13 4 N9 O16 O15 C14 CONECT O16 1 S13 CONECT O15 1 S13 CONECT C14 3 S13 C21 C20 CONECT C21 3 C14 N22 C19 CONECT N22 3 C21 O23 O24 CONECT O23 1 N22 CONECT O24 1 N22 CONECT C20 3 C14 C18 H20 CONECT C18 3 C20 C17 H18 CONECT C17 3 C18 C19 H17 CONECT C19 3 C21 C17 H19 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET ZZY 34 HETNAM ZZY 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6 HETNAM 2 ZZY -CARBOXAMIDE FORMUL ZZY C14 H10 N4 O5 S1 RESIDUE ZZZ 23 CONECT C7 4 N8 C6 H7C1 H7C2 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 N1 C10 CONECT N1 2 C9 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2N1 H2N2 CONECT C10 3 C9 C4 N5 CONECT C4 3 C10 N3 O4 CONECT N3 3 C2 C4 H3 CONECT O4 1 C4 CONECT N5 3 C10 C6 H5 CONECT C6 4 C7 N5 C6A H6 CONECT C6A 3 C6 O6A H6A CONECT O6A 1 C6A CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 N8 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H3 1 N3 CONECT H5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6A END HET ZZZ 23 HETSYN ZZZ (6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6-CAR HETSYN 2 ZZZ BALDEHYDE HETNAM ZZZ 6-FORMYLTETRAHYDROPTERIN FORMUL ZZZ C7 H9 N5 O2